diff --git a/.github/workflows/ccpp.yml b/.github/workflows/ccpp.yml index bcad8cb2d..20dd38b80 100644 --- a/.github/workflows/ccpp.yml +++ b/.github/workflows/ccpp.yml @@ -9,5 +9,7 @@ jobs: steps: - uses: actions/checkout@v1 + - name: Install clang-openmp + run: sudo apt install -y libomp-14-dev - name: metamake run: ./metamake.sh diff --git a/CHANGELOG.md b/CHANGELOG.md index ab9e5611a..2737735d2 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -1,8 +1,27 @@ # Change Log All notable changes to this project will be documented in this file. +## [2.80] - 12/03/2025 ++ Added Molecule Exchange move for two liquid boxes. ++ Add support for CUDA version 13 and earlier. ++ Upgraded to C++17. ++ Build for any CUDA architecture compatible with the corresponding CUDA version. ++ Improve OpenMP calls. ++ Performance improvements, including some GPU calls. ++ Enable non-integer values for MIE potential. ++ Upgrade Random123 to version 1.14 and cereal to version 1.3.2. ++ More error checking of incompatible configuration parameters. ++ Improvements to the build process with some new options. ++ Consolidate MPI builds into the metamake.sh script. ++ Many bug fixes, including some small memory leaks and other memory management issues. ++ Upgraded our CMake to 3.18. + +## [2.75] - 11/02/2022 ++ Added support for the Non-equilibrium Molecule Transfer move. ++ Numerous bug fixes. + ## [2.70] - 10/13/2020 -+ This release forcues on GPU performance improvements ++ This release focuses on GPU performance improvements + Using Random123 to be able to generate the same random number on GPU and port Translation and Rotation of molecules to the GPU + Upgraded to C++14 + Lots of bug fixes @@ -19,7 +38,7 @@ All notable changes to this project will be documented in this file. + Fixed a warning due to ignoring return value of fscanf ## [2.50] - 1/20/2020 -+ Addes support for force biased multiparticle move ++ Added support for force biased multiparticle move + Added support for free energy calculations using TI and FEP methods + Support for multiple simulation with different temperatures using MPI + Added support for Exponential-6 forcefield @@ -37,7 +56,7 @@ All notable changes to this project will be documented in this file. + Added an error message when charges detected and ewald was set to false (#99) + Fixed compiling issue on Visual Studio (#110) + Fixed the issue where GOMC did not read CHARMM parameter files missing Urey-Bradley terms (#147) -+ Reduced GOMC reposity size ++ Reduced GOMC repository size ## [2.40] - 3/15/2019 + Added support for Cyclic molecules. @@ -56,7 +75,7 @@ All notable changes to this project will be documented in this file. ## [2.31] - 5/21/2018 + Compiling problem fixed on CYGWIN -+ Fix to the error checking of volume exchange if simulation volume became negative ++ Fix to the error checking of volume exchange if simulation volume became negative. + Fix the equation to impose fix angle if the angle is less than 90. Generate error if constrained angle is not possible. + Fixed a bug where move timings were 0 in windows. + Fixed the issue where input files imported from NVT to NPT had zero volume, default value of 500 will be assigned in those cases. @@ -66,13 +85,13 @@ All notable changes to this project will be documented in this file. + Cleaned up the code and removed any memory leaks and bugs. + Redesigned Ewald, EwaldCached, and NoEwald to be more efficient and allocate less memory. + Added an error when multiple atoms have zero coordinates. -+ Added an error when resorvoir is empty and should print an error message and exit. ++ Added an error when reservoir is empty and should print an error message and exit. + Fixed some typo in output. + Fix a bug where seed number output and input was not the same size, so we changed int to uint while reading to avoid overflow. They both use uint now. + Increase memory allocation for NPT simulation in Ewald. + Fixed a bug in PickWeighted() function where it was return a value larger than the array. + Printing individual timing information for each move. -+ To avoid getting large energy we are recalculating the total system at equilbrium step. ++ To avoid getting large energy we are recalculating the total system at equilibrium step. + Print CBMC information including first atom trial, secondary atom trials, angle trials, and dihedral trials. + Fix a bug where in windows the clock() function was returning a wrong value + Fix compiler warning for macOS in ConfigSetup file @@ -80,7 +99,7 @@ All notable changes to this project will be documented in this file. ## [2.20] - 1/2/2018 + Non orthogonal implementation + Removed CUB library from our source code and we will automatically download CUB library before compiling (newest version all the time!). -+ Removed compute_20 and compute_21 since they are depricated and CUDA 9 will generate fatal error. ++ Removed compute_20 and compute_21 since they are deprecated and CUDA 9 will generate fatal error. + Fixed a problem where the input reader will skip random_seed because there was a "info" print in an "else if" and would block anything after that. + Fixed a bug in MoveSettings where two for loops where not initialized. + Fixed a bug where in simulation of polar molecules, if any atom of the molecule has no VDW parameter (e.g. water), there is a chance that during insertion, atom of opposite charge will overlap and generate a very large energy value. Current mechanism of avoiding overlap is not working properly @@ -92,7 +111,7 @@ All notable changes to this project will be documented in this file. ## [2.1] - 9/4/2017 + Adsorption -+ Fixed the bug where GPU and CPU total energy calculations where slighty different. ++ Fixed the bug where GPU and CPU total energy calculations where slightly different. + Removed some unused variables + Removed some warnings + Fixed pow function ambiguity in some compilers like clang @@ -114,13 +133,13 @@ All notable changes to this project will be documented in this file. + Bug Fixes ## [1.7] - 04/21/2016 -+ Fix the bug of free Ewald class, which returns memory segmentation fault if ewald is not activated. ++ Fix the bug of free Ewald class, which returns memory segmentation fault if Ewald is not activated. TO DO: IntraSwap does not work properly. The bug is going to be fixed. ##[1.6] - 04/01/2016 + IntraSwap is added into the code. -+ Blockoutput, fluctoutput are modified to print out ewald energies. ++ Blockoutput, fluctoutput are modified to print out Ewald energies. + Tests of this modification are not done yet. ## [1.7] - 03/24/2016 @@ -150,12 +169,12 @@ TO DO: IntraSwap does not work properly. The bug is going to be fixed. + Update CPUSide.cpp, move hist into the ifdef of GCMC. Target at the floating operation issue returned by NVT and GEMC simulations. ##[1.00] Ewald branch - 12/8/2015 -+ Improve the initialization of Ewald's parameters, so that non-ewald simulation can also run on ewald code without crashing. ++ Improve the initialization of Ewald's parameters, so that non-Ewald simulation can also run on Ewald code without crashing. + CMakeList.txt file is added. ##[1.00] - 12/4/2015 -+ Added Examples of water and DME for NVT and GCMC -+ Added bin/linux, which contains all executable files for linux ++ Added Examples of water and DME for NVT and GCMC. ++ Added bin/linux, which contains all executable files for linux. ## [1.0] - 10/18/2015 + Changes for input file system. diff --git a/CMake/FileLists.cmake b/CMake/FileLists.cmake index bc5e09e49..8ed1928c3 100644 --- a/CMake/FileLists.cmake +++ b/CMake/FileLists.cmake @@ -3,22 +3,22 @@ set(sources src/BondAdjacencyList.cpp src/BoxDimensions.cpp src/BoxDimensionsNonOrth.cpp + src/CalculateEnergy.cpp src/CBMC.cpp src/CellList.cpp + src/Checkpoint.cpp + src/CheckpointOutput.cpp + src/CheckpointSetup.cpp src/ConfigSetup.cpp src/ConsoleOutput.cpp src/Coordinates.cpp src/CPUSide.cpp - src/CalculateEnergy.cpp - src/Checkpoint.cpp - src/CheckpointOutput.cpp - src/CheckpointSetup.cpp src/DCDlib.cpp src/EnPartCntSampleOutput.cpp - src/ExtendedSystem.cpp - src/ExtendedSystemOutput.cpp src/Ewald.cpp src/EwaldCached.cpp + src/ExtendedSystem.cpp + src/ExtendedSystemOutput.cpp src/FFConst.cpp src/FFDihedrals.cpp src/FFParticle.cpp @@ -39,8 +39,8 @@ set(sources src/OutputVars.cpp src/ParallelTemperingPreprocessor.cpp src/ParallelTemperingUtilities.cpp - src/PDBSetup.cpp src/PDBOutput.cpp + src/PDBSetup.cpp src/PRNGSetup.cpp src/PSFOutput.cpp src/Random123Wrapper.cpp @@ -51,16 +51,16 @@ set(sources src/cbmc/DCCrankShaftAng.cpp src/cbmc/DCCrankShaftDih.cpp src/cbmc/DCCyclic.cpp - src/cbmc/DCGraph.cpp src/cbmc/DCFreeCycle.cpp + src/cbmc/DCFreeCycleSeed.cpp src/cbmc/DCFreeHedron.cpp src/cbmc/DCFreeHedronSeed.cpp - src/cbmc/DCFreeCycleSeed.cpp - src/cbmc/DCLinkedHedron.cpp - src/cbmc/DCLinkedCycle.cpp + src/cbmc/DCGraph.cpp src/cbmc/DCHedron.cpp src/cbmc/DCHedronCycle.cpp src/cbmc/DCLinear.cpp + src/cbmc/DCLinkedCycle.cpp + src/cbmc/DCLinkedHedron.cpp src/cbmc/DCOnSphere.cpp src/cbmc/DCRotateCOM.cpp src/cbmc/DCRotateOnAtom.cpp @@ -90,10 +90,10 @@ set(headers src/EnergyTypes.h src/EnPartCntSampleOutput.h src/EnsemblePreprocessor.h - src/ExtendedSystem.h - src/ExtendedSystemOutput.h src/Ewald.h src/EwaldCached.h + src/ExtendedSystem.h + src/ExtendedSystemOutput.h src/FFAngles.h src/FFBonds.h src/FFConst.h @@ -153,21 +153,20 @@ set(headers src/cbmc/DCCyclic.h src/cbmc/DCData.h src/cbmc/DCFreeCycle.h + src/cbmc/DCFreeCycleSeed.h src/cbmc/DCFreeHedron.h src/cbmc/DCFreeHedronSeed.h - src/cbmc/DCFreeCycleSeed.h - src/cbmc/DCLinkedHedron.h - src/cbmc/DCLinkedCycle.h src/cbmc/DCGraph.h src/cbmc/DCHedron.h src/cbmc/DCHedronCycle.h src/cbmc/DCLinear.h + src/cbmc/DCLinkedCycle.h + src/cbmc/DCLinkedHedron.h src/cbmc/DCOnSphere.h src/cbmc/DCRotateCOM.h src/cbmc/DCRotateOnAtom.h src/cbmc/DCSingle.h src/cbmc/TrialMol.h - src/moves/NeMTMC.h src/moves/CrankShaft.h src/moves/IntraMoleculeExchange1.h src/moves/IntraMoleculeExchange2.h @@ -176,11 +175,14 @@ set(headers src/moves/IntraTargetedSwap.h src/moves/MoleculeExchange1.h src/moves/MoleculeExchange2.h + src/moves/MoleculeExchange2Liq.h src/moves/MoleculeExchange3.h + src/moves/MoleculeExchange3Liq.h src/moves/MoleculeTransfer.h src/moves/MoveBase.h src/moves/MultiParticle.h src/moves/MultiParticleBrownianMotion.h + src/moves/NeMTMC.h src/moves/Regrowth.h src/moves/Rotation.h src/moves/TargetedSwap.h @@ -191,15 +193,14 @@ set(libHeaders lib/AlphaNum.h lib/BasicTypes.h lib/BitLib.h - lib/Endian.h + lib/CircuitFinder.h + lib/FloydWarshallCycle.h lib/GeomLib.h lib/Lambda.h lib/NumLib.h lib/StrLib.h lib/StrStrmLib.h - lib/VectorLib.h - lib/CircuitFinder.h - lib/FloydWarshallCycle.h) + lib/VectorLib.h) set(libSources lib/AlphaNum.cpp @@ -207,19 +208,19 @@ set(libSources lib/FloydWarshallCycle.cpp) set(cudaHeaders - src/GPU/ConstantDefinitionsCUDAKernel.cuh - src/GPU/CalculateMinImageCUDAKernel.cuh src/GPU/CalculateEnergyCUDAKernel.cuh - src/GPU/CalculateForceCUDAKernel.cuh src/GPU/CalculateEwaldCUDAKernel.cuh + src/GPU/CalculateForceCUDAKernel.cuh + src/GPU/CalculateMinImageCUDAKernel.cuh + src/GPU/ConstantDefinitionsCUDAKernel.cuh src/GPU/CUDAMemoryManager.cuh src/GPU/TransformParticlesCUDAKernel.cuh src/GPU/VariablesCUDA.cuh) set(cudaSources src/GPU/CalculateEnergyCUDAKernel.cu - src/GPU/CalculateForceCUDAKernel.cu src/GPU/CalculateEwaldCUDAKernel.cu + src/GPU/CalculateForceCUDAKernel.cu src/GPU/ConstantDefinitionsCUDAKernel.cu src/GPU/CUDAMemoryManager.cu src/GPU/TransformParticlesCUDAKernel.cu) diff --git a/CMake/GOMCCPUSetup.cmake b/CMake/GOMCCPUSetup.cmake index 567963ca2..52a8d2c8d 100644 --- a/CMake/GOMCCPUSetup.cmake +++ b/CMake/GOMCCPUSetup.cmake @@ -1,26 +1,31 @@ #EnsemblePreprocessor defines NVT = 1, GEMC = 2, GCMC = 3, NPT = 4 -#NPT (Isothermal-Isobaric) Ensemble - -set(NPT_flags "-DENSEMBLE=4") -set(NPT_name "GOMC_CPU_NPT") -#Grand Canonical Monte Carlo -set(GC_flags "-DENSEMBLE=3") -set(GC_name "GOMC_CPU_GCMC") +#NVT (Canonical) Ensemble +set(NVT_flags "-DENSEMBLE=1") +set(NVT_name "GOMC_CPU_NVT") #Gibbs Ensemble Monte Carlo set(GE_flags "-DENSEMBLE=2") set(GE_name "GOMC_CPU_GEMC") -#NVT (Canonical) Ensemble -set(NVT_flags "-DENSEMBLE=1") -set(NVT_name "GOMC_CPU_NVT") +#Grand Canonical Monte Carlo +set(GC_flags "-DENSEMBLE=3") +set(GC_name "GOMC_CPU_GCMC") -set(CMAKE_CXX_STANDARD 14) +#NPT (Isothermal-Isobaric) Ensemble +set(NPT_flags "-DENSEMBLE=4") +set(NPT_name "GOMC_CPU_NPT") + +set(CMAKE_CXX_STANDARD 17) set(CMAKE_CXX_STANDARD_REQUIRED true) if(ENSEMBLE_NVT) add_executable(NVT ${sources} ${headers} ${libHeaders} ${libSources}) + # Set compiler and linker flags for each compiler + target_compile_options(NVT + PUBLIC $<$:${CMAKE_COMP_FLAGS}>) + target_link_options(NVT + PUBLIC $<$:${CMAKE_LINK_FLAGS}>) set_target_properties(NVT PROPERTIES OUTPUT_NAME ${NVT_name} COMPILE_FLAGS "${NVT_flags}") @@ -35,6 +40,11 @@ endif() if(ENSEMBLE_GEMC) add_executable(GEMC ${sources} ${headers} ${libHeaders} ${libSources}) + # Set compiler and linker flags for each compiler + target_compile_options(GEMC + PUBLIC $<$:${CMAKE_COMP_FLAGS}>) + target_link_options(GEMC + PUBLIC $<$:${CMAKE_LINK_FLAGS}>) set_target_properties(GEMC PROPERTIES OUTPUT_NAME ${GE_name} COMPILE_FLAGS "${GE_flags}") @@ -49,6 +59,11 @@ endif() if(ENSEMBLE_GCMC) add_executable(GCMC ${sources} ${headers} ${libHeaders} ${libSources}) + # Set compiler and linker flags for each compiler + target_compile_options(GCMC + PUBLIC $<$:${CMAKE_COMP_FLAGS}>) + target_link_options(GCMC + PUBLIC $<$:${CMAKE_LINK_FLAGS}>) set_target_properties(GCMC PROPERTIES OUTPUT_NAME ${GC_name} COMPILE_FLAGS "${GC_flags}") @@ -63,6 +78,11 @@ endif() if(ENSEMBLE_NPT) add_executable(NPT ${sources} ${headers} ${libHeaders} ${libSources}) + # Set compiler and linker flags for each compiler + target_compile_options(NPT + PUBLIC $<$:${CMAKE_COMP_FLAGS}>) + target_link_options(NPT + PUBLIC $<$:${CMAKE_LINK_FLAGS}>) set_target_properties(NPT PROPERTIES OUTPUT_NAME ${NPT_name} COMPILE_FLAGS "${NPT_flags}") @@ -74,4 +94,3 @@ if(ENSEMBLE_NPT) target_link_libraries(NPT ${MPI_LIBRARIES}) endif() endif() - diff --git a/CMake/GOMCCUDASetup.cmake b/CMake/GOMCCUDASetup.cmake index 6b6fd3f83..6f4839549 100644 --- a/CMake/GOMCCUDASetup.cmake +++ b/CMake/GOMCCUDASetup.cmake @@ -1,114 +1,163 @@ -# Find CUDA is enabled, set it up - -if (CMAKE_BUILD_TYPE STREQUAL "Debug") - message("-- Debug build type detected, passing : '-g -G --keep' to nvcc") - set(CUDA_NVCC_FLAGS "${CUDA_NVCC_FLAGS} -g -G --keep") -endif() - - -set(GEN_COMP_flag "-DGOMC_CUDA -DTHRUST_IGNORE_DEPRECATED_CPP_DIALECT ") - -if (GOMC_NVTX_ENABLED) - message("-- Enabling profiling with NVTX for GPU") - set(GEN_COMP_flag "${GEN_COMP_flag} -DGOMC_NVTX_ENABLED") -endif() - - -include_directories(src/GPU) - -set(GPU_NPT_flags "-DENSEMBLE=4 ${GEN_COMP_flag}") -set(GPU_NPT_name "GOMC_GPU_NPT") -set(GPU_GC_flags "-DENSEMBLE=3 ${GEN_COMP_flag}") -set(GPU_GC_name "GOMC_GPU_GCMC") -set(GPU_GE_flags "-DENSEMBLE=2 ${GEN_COMP_flag}") -set(GPU_GE_name "GOMC_GPU_GEMC") -set(GPU_NVT_flags "-DENSEMBLE=1 ${GEN_COMP_flag}") -set(GPU_NVT_name "GOMC_GPU_NVT") - -set(CMAKE_CUDA_STANDARD 14) -set(CMAKE_CUDA_STANDARD_REQUIRED true) -set(CMAKE_CXX_STANDARD 14) -set(CMAKE_CXX_STANDARD_REQUIRED true) - -# Set host compiler -set(CCBIN "-ccbin=${CMAKE_CXX_COMPILER}") -set(CMAKE_CUDA_FLAGS "${CMAKE_CUDA_FLAGS} ${CCBIN}") - -include_directories(${CMAKE_CUDA_TOOLKIT_INCLUDE_DIRECTORIES}) - -##################################### -if(ENSEMBLE_GPU_NVT) - add_executable(GPU_NVT ${cudaSources} ${cudaHeaders} - ${sources} ${headers} ${libHeaders} ${libSources}) - set_target_properties(GPU_NVT PROPERTIES - CUDA_SEPARABLE_COMPILATION ON - OUTPUT_NAME ${GPU_NVT_name} - COMPILE_FLAGS "${GPU_NVT_flags}") - if (CMAKE_BUILD_TYPE STREQUAL "Debug") - message("-- Debug build type detected, GPU_NVT setting CUDA_RESOLVE_DEVICE_SYMBOLS ON") - set_property(TARGET GPU_NVT PROPERTY CUDA_RESOLVE_DEVICE_SYMBOLS ON) - endif() - if(WIN32) - target_link_libraries(GPU_NVT ws2_32) - endif() - if(MPI_FOUND) - target_link_libraries(GPU_NVT ${MPI_LIBRARIES}) - endif() -endif() - -if(ENSEMBLE_GPU_GEMC) - add_executable(GPU_GEMC ${cudaSources} ${cudaHeaders} ${sources} - ${headers} ${libHeaders} ${libSources}) - set_target_properties(GPU_GEMC PROPERTIES - CUDA_SEPARABLE_COMPILATION ON - OUTPUT_NAME ${GPU_GE_name} - COMPILE_FLAGS "${GPU_GE_flags}") - if (CMAKE_BUILD_TYPE STREQUAL "Debug") - message("-- Debug build type detected, GPU_GEMC setting CUDA_RESOLVE_DEVICE_SYMBOLS ON") - set_property(TARGET GPU_GEMC PROPERTY CUDA_RESOLVE_DEVICE_SYMBOLS ON) - endif() - if(WIN32) - target_link_libraries(GPU_GEMC ws2_32) - endif() - if(MPI_FOUND) - target_link_libraries(GPU_GEMC ${MPI_LIBRARIES}) - endif() -endif() - -if(ENSEMBLE_GPU_GCMC) - add_executable(GPU_GCMC ${cudaSources} ${cudaHeaders} ${sources} - ${headers} ${libHeaders} ${libSources}) - set_target_properties(GPU_GCMC PROPERTIES - CUDA_SEPARABLE_COMPILATION ON - OUTPUT_NAME ${GPU_GC_name} - COMPILE_FLAGS "${GPU_GC_flags}") - if (CMAKE_BUILD_TYPE STREQUAL "Debug") - message("-- Debug build type detected, GPU_GCMC setting CUDA_RESOLVE_DEVICE_SYMBOLS ON") - set_property(TARGET GPU_GCMC PROPERTY CUDA_RESOLVE_DEVICE_SYMBOLS ON) - endif() - if(WIN32) - target_link_libraries(GPU_GCMC ws2_32) - endif() - if(MPI_FOUND) - target_link_libraries(GPU_GCMC ${MPI_LIBRARIES}) - endif() -endif() - -if(ENSEMBLE_GPU_NPT) - add_executable(GPU_NPT ${cudaSources} ${cudaHeaders} ${sources} - ${headers} ${libHeaders} ${libSources}) - set_target_properties(GPU_NPT PROPERTIES - CUDA_SEPARABLE_COMPILATION ON - OUTPUT_NAME ${GPU_NPT_name} - COMPILE_FLAGS "${GPU_NPT_flags}") - if (CMAKE_BUILD_TYPE STREQUAL "Debug") - message("-- Debug build type detected, GPU_NPT setting CUDA_RESOLVE_DEVICE_SYMBOLS ON") - set_property(TARGET GPU_NPT PROPERTY CUDA_RESOLVE_DEVICE_SYMBOLS ON) - endif() - if(WIN32) - target_link_libraries(GPU_NPT ws2_32) - endif() - if(MPI_FOUND) - target_link_libraries(GPU_NPT ${MPI_LIBRARIES}) - endif() -endif() +# Find CUDA is enabled, set it up +set(CMAKE_CUDA_COMP_FLAGS ${CMAKE_CUDA_COMP_FLAGS} -DGOMC_CUDA) +set(CMAKE_HOST_COMP_FLAGS ${CMAKE_COMP_FLAGS} -DGOMC_CUDA) + +if(CMAKE_BUILD_TYPE STREQUAL "Debug") + message("-- Debug build type detected, passing '-g -lineinfo --keep' to nvcc") + set(CMAKE_CUDA_COMP_FLAGS ${CMAKE_CUDA_COMP_FLAGS} "SHELL:-Xcompiler -rdynamic" -g -lineinfo --keep) + set(CMAKE_CUDA_LINK_FLAGS "SHELL:-Xcompiler -rdynamic" -g -lineinfo --keep) +endif() + +if(GOMC_NVTX_ENABLED) + message("-- Enabling profiling with NVTX for GPU") + set(CMAKE_CUDA_COMP_FLAGS ${CMAKE_CUDA_COMP_FLAGS} -lineinfo -DGOMC_NVTX_ENABLED) + set(CMAKE_HOST_COMP_FLAGS ${CMAKE_HOST_COMP_FLAGS} -DGOMC_NVTX_ENABLED) +endif() + +# Set architecture flags based on the CMake version +# Once CMake 3.23 has been available for a while, we should just use +# set(CMAKE_CUDA_ARCHITECTURES all) and remove the if block +if (CMAKE_MAJOR_VERSION VERSION_GREATER 3 OR CMAKE_MINOR_VERSION VERSION_GREATER_EQUAL 23) + set(CMAKE_CUDA_ARCHITECTURES all) +else() +# set the CUDA architectures based on the version of CUDA being used + execute_process(COMMAND python ../scripts/get_cuda_full_version.py OUTPUT_VARIABLE NVCC_VERSION) + if(NVCC_VERSION LESS 11.0) + set(CMAKE_CUDA_ARCHITECTURES 35;37;50;52;53;60;61;70) + elseif (NVCC_VERSION LESS 11.1) + set(CMAKE_CUDA_ARCHITECTURES 52;53;60;61;70;75;80) + elseif(NVCC_VERSION LESS 11.8) + set(CMAKE_CUDA_ARCHITECTURES 52;53;60;61;70;75;80;86) + elseif(NVCC_VERSION LESS 12.8) + set(CMAKE_CUDA_ARCHITECTURES 52;53;60;61;70;75;80;86;89;90) + else() + set(CMAKE_CUDA_ARCHITECTURES 75;80;86;89;90;100;120) + endif() +endif() + +include_directories(src/GPU) + +set(GPU_NVT_flags "-DENSEMBLE=1") +set(GPU_NVT_name "GOMC_GPU_NVT") +set(GPU_GE_flags "-DENSEMBLE=2") +set(GPU_GE_name "GOMC_GPU_GEMC") +set(GPU_GC_flags "-DENSEMBLE=3") +set(GPU_GC_name "GOMC_GPU_GCMC") +set(GPU_NPT_flags "-DENSEMBLE=4") +set(GPU_NPT_name "GOMC_GPU_NPT") + +set(CMAKE_CUDA_STANDARD 17) +set(CMAKE_CUDA_STANDARD_REQUIRED true) +set(CMAKE_CXX_STANDARD 17) +set(CMAKE_CXX_STANDARD_REQUIRED true) + +# Disable the warning on deprecated GPU targets +set(CMAKE_CUDA_COMP_FLAGS ${CMAKE_CUDA_COMP_FLAGS} -Wno-deprecated-gpu-targets) +set(CMAKE_CUDA_LINK_FLAGS ${CMAKE_CUDA_LINK_FLAGS} -Wno-deprecated-gpu-targets) + +include_directories(${CMAKE_CUDA_TOOLKIT_INCLUDE_DIRECTORIES}) + +##################################### +if(ENSEMBLE_GPU_NVT) + add_executable(GPU_NVT ${cudaSources} ${cudaHeaders} ${sources} + ${headers} ${libHeaders} ${libSources}) + # Set compiler and linker flags for NVCC and the host compiler + target_compile_options(GPU_NVT + PUBLIC $<$:${CMAKE_HOST_COMP_FLAGS}> + $<$:${CMAKE_CUDA_COMP_FLAGS}>) + target_link_options(GPU_NVT + PUBLIC $ + $) + set_target_properties(GPU_NVT PROPERTIES + CUDA_SEPARABLE_COMPILATION ON + OUTPUT_NAME ${GPU_NVT_name} + COMPILE_FLAGS "${GPU_NVT_flags}") + if(CMAKE_BUILD_TYPE STREQUAL "Debug") + message("-- Debug build type detected, GPU_NVT setting CUDA_RESOLVE_DEVICE_SYMBOLS ON") + set_property(TARGET GPU_NVT PROPERTY CUDA_RESOLVE_DEVICE_SYMBOLS ON) + endif() + if(WIN32) + target_link_libraries(GPU_NVT ws2_32) + endif() + if(MPI_FOUND) + target_link_libraries(GPU_NVT ${MPI_LIBRARIES}) + endif() +endif() + +if(ENSEMBLE_GPU_GEMC) + add_executable(GPU_GEMC ${cudaSources} ${cudaHeaders} ${sources} + ${headers} ${libHeaders} ${libSources}) + # Set compiler and linker flags for NVCC and the host compiler + target_compile_options(GPU_GEMC + PUBLIC $<$:${CMAKE_HOST_COMP_FLAGS}> + $<$:${CMAKE_CUDA_COMP_FLAGS}>) + target_link_options(GPU_GEMC + PUBLIC $ + $) + set_target_properties(GPU_GEMC PROPERTIES + CUDA_SEPARABLE_COMPILATION ON + OUTPUT_NAME ${GPU_GE_name} + COMPILE_FLAGS "${GPU_GE_flags}") + if(CMAKE_BUILD_TYPE STREQUAL "Debug") + message("-- Debug build type detected, GPU_GEMC setting CUDA_RESOLVE_DEVICE_SYMBOLS ON") + set_property(TARGET GPU_GEMC PROPERTY CUDA_RESOLVE_DEVICE_SYMBOLS ON) + endif() + if(WIN32) + target_link_libraries(GPU_GEMC ws2_32) + endif() + if(MPI_FOUND) + target_link_libraries(GPU_GEMC ${MPI_LIBRARIES}) + endif() +endif() + +if(ENSEMBLE_GPU_GCMC) + add_executable(GPU_GCMC ${cudaSources} ${cudaHeaders} ${sources} + ${headers} ${libHeaders} ${libSources}) + # Set compiler and linker flags for NVCC and the host compiler + target_compile_options(GPU_GCMC + PUBLIC $<$:${CMAKE_HOST_COMP_FLAGS}> + $<$:${CMAKE_CUDA_COMP_FLAGS}>) + target_link_options(GPU_GCMC + PUBLIC $ + $) + set_target_properties(GPU_GCMC PROPERTIES + CUDA_SEPARABLE_COMPILATION ON + OUTPUT_NAME ${GPU_GC_name} + COMPILE_FLAGS "${GPU_GC_flags}") + if(CMAKE_BUILD_TYPE STREQUAL "Debug") + message("-- Debug build type detected, GPU_GCMC setting CUDA_RESOLVE_DEVICE_SYMBOLS ON") + set_property(TARGET GPU_GCMC PROPERTY CUDA_RESOLVE_DEVICE_SYMBOLS ON) + endif() + if(WIN32) + target_link_libraries(GPU_GCMC ws2_32) + endif() + if(MPI_FOUND) + target_link_libraries(GPU_GCMC ${MPI_LIBRARIES}) + endif() +endif() + +if(ENSEMBLE_GPU_NPT) + add_executable(GPU_NPT ${cudaSources} ${cudaHeaders} ${sources} + ${headers} ${libHeaders} ${libSources}) + # Set compiler and linker flags for NVCC and the host compiler + target_compile_options(GPU_NPT + PUBLIC $<$:${CMAKE_HOST_COMP_FLAGS}> + $<$:${CMAKE_CUDA_COMP_FLAGS}>) + target_link_options(GPU_NPT + PUBLIC $ + $) + set_target_properties(GPU_NPT PROPERTIES + CUDA_SEPARABLE_COMPILATION ON + OUTPUT_NAME ${GPU_NPT_name} + COMPILE_FLAGS "${GPU_NPT_flags}") + if(CMAKE_BUILD_TYPE STREQUAL "Debug") + message("-- Debug build type detected, GPU_NPT setting CUDA_RESOLVE_DEVICE_SYMBOLS ON") + set_property(TARGET GPU_NPT PROPERTY CUDA_RESOLVE_DEVICE_SYMBOLS ON) + endif() + if(WIN32) + target_link_libraries(GPU_NPT ws2_32) + endif() + if(MPI_FOUND) + target_link_libraries(GPU_NPT ${MPI_LIBRARIES}) + endif() +endif() diff --git a/CMake/GOMCManageMPI.cmake b/CMake/GOMCManageMPI.cmake index 3da7dd03e..6f20243de 100644 --- a/CMake/GOMCManageMPI.cmake +++ b/CMake/GOMCManageMPI.cmake @@ -87,7 +87,7 @@ if(GOMC_MPI) GOMC_test_mpi_in_place(MPI_IN_PLACE_EXISTS) endif() - # Find path of the mpi compilers + # Find path of the MPI compilers if (${MPI_C_FOUND}) get_filename_component(_mpi_c_compiler_path "${MPI_C_COMPILER}" PATH) get_filename_component(_mpiexec_path "${MPIEXEC}" PATH) @@ -107,24 +107,22 @@ if(GOMC_MPI) NO_SYSTEM_ENVIRONMENT_PATH NO_CMAKE_SYSTEM_PATH) if (MPI_INFO_BIN) - exec_program(${MPI_INFO_BIN} - ARGS -v ompi full + execute_process(COMMAND ${MPI_INFO_BIN} OUTPUT_VARIABLE OPENMPI_TYPE - RETURN_VALUE OPENMPI_EXEC_RETURN) + RESULT_VARIABLE OPENMPI_EXEC_RETURN) if(OPENMPI_EXEC_RETURN EQUAL 0) string(REGEX REPLACE ".*Open MPI: \([0-9]+\\.[0-9]*\\.?[0-9]*\).*" "\\1" OPENMPI_VERSION ${OPENMPI_TYPE}) if(OPENMPI_VERSION VERSION_LESS "1.4.1") - MESSAGE(WARNING + message(WARNING "CMake found OpenMPI version ${OPENMPI_VERSION} on your system. " "There are known problems with GOMC and OpenMPI version < 1.4.1. " - "Please consider updating your OpenMPI if your MPI wrapper compilers " - "are using the above OpenMPI version.") + "Please update to a more recent version.") endif() if(OPENMPI_VERSION VERSION_EQUAL "1.8.6") - MESSAGE(WARNING + message(WARNING "CMake found OpenMPI version ${OPENMPI_VERSION} on your system. " - "This OpenMPI version is known to leak memory with GOMC," - "please update to a more recent version. ") + "This OpenMPI version is known to leak memory with GOMC, " + "please update to a more recent version.") endif() unset(OPENMPI_VERSION) unset(OPENMPI_TYPE) @@ -142,21 +140,19 @@ if(GOMC_MPI) NO_SYSTEM_ENVIRONMENT_PATH NO_CMAKE_SYSTEM_PATH) if (MPINAME_BIN) - exec_program(${MPINAME_BIN} - ARGS -n -v + execute_process(COMMAND ${MPINAME_BIN} -n -v OUTPUT_VARIABLE MVAPICH2_TYPE - RETURN_VALUE MVAPICH2_EXEC_RETURN) + RESULT_VARIABLE MVAPICH2_EXEC_RETURN) if(MVAPICH2_EXEC_RETURN EQUAL 0) string(REGEX MATCH "MVAPICH2" MVAPICH2_NAME ${MVAPICH2_TYPE}) # Want to check for MVAPICH2 in case some other library supplies mpiname - string(REGEX REPLACE "MVAPICH2 \([0-9]+\\.[0-9]*[a-z]?\\.?[0-9]*\)" "\\1" MVAPICH2_VERSION ${MVAPICH2_TYPE}) + string(REGEX REPLACE "MVAPICH2 \([0-9]+\\.[0-9]*[a-z]?\\.?[0-9]*\).*" "\\1" MVAPICH2_VERSION ${MVAPICH2_TYPE}) if(${MVAPICH2_NAME} STREQUAL "MVAPICH2" AND MVAPICH2_VERSION VERSION_LESS "1.5") # This test works correctly even with 1.5a1 - MESSAGE(WARNING + message(WARNING "CMake found MVAPICH2 version ${MVAPICH2_VERSION} on your system. " "There are known problems with GOMC and MVAPICH2 version < 1.5. " - "Please consider updating your MVAPICH2 if your MPI wrapper compilers " - "are using the above MVAPICH2 version.") + "Please update to a more recent version.") endif() unset(MVAPICH2_VERSION) unset(MVAPICH2_NAME) diff --git a/CMakeLists.txt b/CMakeLists.txt index b154ee469..f05b3e36a 100644 --- a/CMakeLists.txt +++ b/CMakeLists.txt @@ -1,4 +1,4 @@ -cmake_minimum_required(VERSION 3.8) +cmake_minimum_required(VERSION 3.18) project(GOMC) @@ -8,18 +8,78 @@ include_directories(src/cbmc) include_directories(src/moves) include_directories(src/GPU) -#Out-of-source build +# Versioning +set(GOMC_VERSION_MAJOR 2) +set(GOMC_VERSION_MINOR 80) + +# Out-of-source build set(CMAKE_RUNTIME_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}) -#Versioning -set (GOMC_VERSION_MAJOR 2) -set (GOMC_VERSION_MINOR 70) +# Run clang-tidy +if(GOMC_TIDY) + set(CMAKE_CXX_CLANG_TIDY clang-tidy -checks=-*,mpi-*,openmp-*) +endif() -IF(NOT CMAKE_BUILD_TYPE) - SET(CMAKE_BUILD_TYPE Release CACHE STRING +if(NOT CMAKE_BUILD_TYPE) + set(CMAKE_BUILD_TYPE Release CACHE STRING "Choose the type of build, options are: None Debug Release RelWithDebInfo MinSizeRel." FORCE) -ENDIF(NOT CMAKE_BUILD_TYPE) +endif(NOT CMAKE_BUILD_TYPE) + +# Set compile and link flags. Need to do it this way so that we can pass +# the source compiler flags to NVCC properly +set(CMAKE_INTEL_COMP_FLAGS -O3 -fp-model=precise) +set(CMAKE_INTEL_CUDA_COMP_FLAGS "SHELL:-Xcompiler -O3" "SHELL:-fp-model=precise") +set(CMAKE_INTEL_LINK_FLAGS -O3 -fp-model=precise) +set(CMAKE_GNU_COMP_FLAGS -O3 -m64) +set(CMAKE_GNU_CUDA_COMP_FLAGS "SHELL:-Xcompiler -O3" "SHELL:-Xcompiler -m64") +set(CMAKE_GNU_LINK_FLAGS -m64) +set(CMAKE_CLANG_COMP_FLAGS -O3) +set(CMAKE_CLANG_CUDA_COMP_FLAGS "SHELL:-Xcompiler -O3") +set(CMAKE_CLANG_LINK_FLAGS -O3) + +# The GOMC_OPT setting enables processor-specific optimizations +if(GOMC_OPT) + set(CMAKE_INTEL_COMP_FLAGS ${CMAKE_INTEL_COMP_FLAGS} -xHost) + set(CMAKE_INTEL_CUDA_COMP_FLAGS ${CMAKE_INTEL_CUDA_COMP_FLAGS} "SHELL:-Xcompiler -xHost") + set(CMAKE_INTEL_LINK_FLAGS ${CMAKE_INTEL_LINK_FLAGS} -xHost) + set(CMAKE_GNU_COMP_FLAGS ${CMAKE_GNU_COMP_FLAGS} -march=native) + set(CMAKE_GNU_CUDA_COMP_FLAGS ${CMAKE_GNU_CUDA_COMP_FLAGS} "SHELL:-Xcompiler -march=native") + set(CMAKE_GNU_LINK_FLAGS ${CMAKE_GNU_LINK_FLAGS} -march=native) + set(CMAKE_CLANG_COMP_FLAGS ${CMAKE_CLANG_COMP_FLAGS} -march=native) + set(CMAKE_CLANG_CUDA_COMP_FLAGS ${CMAKE_CLANG_CUDA_COMP_FLAGS} "SHELL:-Xcompiler -march=native") + set(CMAKE_CLANG_LINK_FLAGS ${CMAKE_CLANG_LINK_FLAGS} -march=native) +endif() + + +# Set the necessary flags for using address sanitizer, which doesn't work with the Intel compiler +if(GOMC_ASAN) + set(CMAKE_GNU_COMP_FLAGS ${CMAKE_GNU_COMP_FLAGS} -fsanitize=address -fno-omit-frame-pointer) + set(CMAKE_GNU_CUDA_COMP_FLAGS ${CMAKE_GNU_CUDA_COMP_FLAGS} "SHELL:-Xcompiler -fsanitize=address" "SHELL:-Xcompiler -fno-omit-frame-pointer") + set(CMAKE_GNU_LINK_FLAGS ${CMAKE_GNU_LINK_FLAGS} -fsanitize=address -fno-omit-frame-pointer) + set(CMAKE_CLANG_COMP_FLAGS ${CMAKE_CLANG_COMP_FLAGS} -fsanitize=address -fno-omit-frame-pointer) + set(CMAKE_CLANG_CUDA_COMP_FLAGS ${CMAKE_CLANG_CUDA_COMP_FLAGS} "SHELL:-Xcompiler -fsanitize=address" "SHELL:-Xcompiler -fno-omit-frame-pointer") + set(CMAKE_CLANG_LINK_FLAGS ${CMAKE_CLANG_LINK_FLAGS} -fsanitize=address -fno-omit-frame-pointer) + set(CMAKE_MVSC_ASAN_FLAGS "/fsanitize=address") +endif() + +# Find OpenMP and set it up +# Don't use OpenMP if using address sanitizer +if(NOT GOMC_ASAN) + find_package(OpenMP) + if(OPENMP_FOUND) + set(CMAKE_INTEL_COMP_FLAGS ${CMAKE_INTEL_COMP_FLAGS} ${OpenMP_CXX_FLAGS}) + set(CMAKE_INTEL_CUDA_COMP_FLAGS ${CMAKE_INTEL_CUDA_COMP_FLAGS} "SHELL:-Xcompiler ${OpenMP_CXX_FLAGS}") + set(CMAKE_INTEL_LINK_FLAGS ${CMAKE_INTEL_LINK_FLAGS} ${OpenMP_CXX_FLAGS}) + set(CMAKE_GNU_COMP_FLAGS ${CMAKE_GNU_COMP_FLAGS} ${OpenMP_CXX_FLAGS}) + set(CMAKE_GNU_CUDA_COMP_FLAGS ${CMAKE_GNU_CUDA_COMP_FLAGS} "SHELL:-Xcompiler ${OpenMP_CXX_FLAGS}") + set(CMAKE_GNU_LINK_FLAGS ${CMAKE_GNU_LINK_FLAGS} ${OpenMP_CXX_FLAGS}) + set(CMAKE_CLANG_COMP_FLAGS ${CMAKE_CLANG_COMP_FLAGS} ${OpenMP_CXX_FLAGS}) + set(CMAKE_CLANG_CUDA_COMP_FLAGS ${CMAKE_CLANG_CUDA_COMP_FLAGS} "SHELL:-Xcompiler ${OpenMP_CXX_FLAGS}") + set(CMAKE_CLANG_LINK_FLAGS ${CMAKE_CLANG_LINK_FLAGS} ${OpenMP_CXX_FLAGS}) + set(CMAKE_MSVC_OPENMP_FLAGS "/openmp:llvm") + endif() +endif() set(ENSEMBLE_NVT ON CACHE BOOL "Build NVT version") set(ENSEMBLE_GEMC ON CACHE BOOL "Build GEMC version") @@ -34,61 +94,59 @@ include(${PROJECT_SOURCE_DIR}/CMake/GOMCMPI.cmake) include_directories("${PROJECT_BINARY_DIR}") -if ("${CMAKE_CXX_COMPILER_ID}" STREQUAL "Clang") - set(CMAKE_CXX_FLAGS_DEBUG "${CMAKE_CXX_FLAGS_DEBUG} -Wall -stdlib=libc++") - set(CMAKE_CXX_FLAGS_RELEASE "${CMAKE_CXX_FLAGS_RELEASE} -stdlib=libc++") -endif() - -if(CMAKE_COMPILER_IS_GNUCXX) - set(CMAKE_CXX_FLAGS_DEBUG "${CMAKE_CXX_FLAGS_DEBUG}") - set(CMAKE_CXX_FLAGS_RELEASE "${CMAKE_CXX_FLAGS_RELEASE}") -elseif(MSVC) - set(CMAKE_CXX_FLAGS_DEBUG "${CMAKE_CXX_FLAGS_DEBUG} /D_DEBUG /MTd /Zi /Ob0 /Od /RTC1") - set(CMAKE_CXX_FLAGS_DEBUG_INIT "${CMAKE_CXX_FLAGS_DEBUG_INIT} /D_DEBUG /MTd /Zi /Ob0 /Od /RTC1") - set(CMAKE_CXX_FLAGS_MINSIZEREL_INIT "${CMAKE_CXX_FLAGS_MINSIZEREL_INIT} /MT /O1 /Ob1 /D NDEBUG") - set(CMAKE_CXX_FLAGS_RELEASE "${CMAKE_CXX_FLAGS_MINSIZEREL_INIT} /MT /O2 /Ob2 /D NDEBUG") - set(CMAKE_CXX_FLAGS_RELEASE_INIT "${CMAKE_CXX_FLAGS_RELEASE_INIT} /MT /O2 /Ob2 /D NDEBUG") - set(CMAKE_CXX_FLAGS_RELWITHDEBINFO_INIT "${CMAKE_CXX_FLAGS_RELWITHDEBINFO_INIT} /MT /Zi /O2 /Ob1 /D NDEBUG") +# Set compiler flags now that all the options have been specified +if("${CMAKE_CXX_COMPILER_ID}" MATCHES "Intel" OR "${CMAKE_CXX_COMPILER_ID}" MATCHES "IntelLLVM") + set(CMAKE_COMP_FLAGS ${CMAKE_INTEL_COMP_FLAGS}) + set(CMAKE_CUDA_COMP_FLAGS ${CMAKE_INTEL_CUDA_COMP_FLAGS} -allow-unsupported-compiler) + set(CMAKE_CUDA_FLAGS ${CMAKE_CUDA_FLAGS} -allow-unsupported-compiler) + set(CMAKE_LINK_FLAGS ${CMAKE_INTEL_LINK_FLAGS}) +elseif("${CMAKE_CXX_COMPILER_ID}" MATCHES "GNU") + set(CMAKE_COMP_FLAGS ${CMAKE_GNU_COMP_FLAGS}) + set(CMAKE_CUDA_COMP_FLAGS ${CMAKE_GNU_CUDA_COMP_FLAGS}) + set(CMAKE_LINK_FLAGS ${CMAKE_GNU_LINK_FLAGS}) +elseif("${CMAKE_CXX_COMPILER_ID}" MATCHES "Clang") + set(CMAKE_COMP_FLAGS ${CMAKE_CLANG_COMP_FLAGS}) + set(CMAKE_CUDA_COMP_FLAGS ${CMAKE_CLANG_CUDA_COMP_FLAGS}) + set(CMAKE_LINK_FLAGS ${CMAKE_CLANG_LINK_FLAGS}) +elseif("${CMAKE_CXX_COMPILER_ID}" MATCHES "MSVC") + set(CMAKE_CXX_FLAGS_DEBUG ${CMAKE_CXX_FLAGS_DEBUG} ${CMAKE_MSVC_OPENMP_FLAGS} ${CMAKE_MVSC_ASAN_FLAGS} /D DEBUG /MTd /Zi /Ob0 /Od /RTC1 /D_USE_MATH_DEFINES) + set(CMAKE_CXX_FLAGS_DEBUG_INIT ${CMAKE_CXX_FLAGS_DEBUG_INIT} ${CMAKE_MSVC_OPENMP_FLAGS} ${CMAKE_MVSC_ASAN_FLAGS} /D DEBUG /MTd /Zi /Ob0 /Od /RTC1 /D_USE_MATH_DEFINES) + set(CMAKE_CXX_FLAGS_MINSIZEREL_INIT ${CMAKE_CXX_FLAGS_MINSIZEREL_INIT} ${CMAKE_MSVC_OPENMP_FLAGS} /MT /O1 /Ob1 /D NDEBUG /D_USE_MATH_DEFINES) + set(CMAKE_CXX_FLAGS_RELEASE ${CMAKE_CXX_FLAGS_MINSIZEREL_INIT} ${CMAKE_MSVC_OPENMP_FLAGS} /MT /O2 /D NDEBUG /D_USE_MATH_DEFINES) + set(CMAKE_CXX_FLAGS_RELEASE_INIT ${CMAKE_CXX_FLAGS_RELEASE_INIT} ${CMAKE_MSVC_OPENMP_FLAGS} /MT /O2 /D NDEBUG /D_USE_MATH_DEFINES) + set(CMAKE_CXX_FLAGS_RELWITHDEBINFO_INIT ${CMAKE_CXX_FLAGS_RELWITHDEBINFO_INIT} ${CMAKE_MSVC_OPENMP_FLAGS} /MT /Zi /O2 /Ob1 /D NDEBUG /D_USE_MATH_DEFINES) endif() # Set Source and Header files include(${PROJECT_SOURCE_DIR}/CMake/FileLists.cmake) -include_directories(lib/cereal-1.3.0/include) - -#Optional CMake Argument +# Optional CMake Arguments option(GOMC_GTEST "Build unit tests for GOMC" OFF) option(GOMC_GTEST_MPI "Build unit tests for GOMC - MPI Enabled" OFF) -#enable config header +# Enable config header configure_file( - "${PROJECT_SOURCE_DIR}/GOMC_Config.h.in" - "${PROJECT_BINARY_DIR}/GOMC_Config.h" + "${PROJECT_SOURCE_DIR}/GOMC_Config.h.in" + "${PROJECT_BINARY_DIR}/GOMC_Config.h" ) # Enable google test -# for now we will disable testing for intel compiler +# for now we will disable testing for Intel compiler if(GOMC_GTEST OR GOMC_GTEST_MPI) enable_testing() include(test/GoogleTest.cmake) endif() -# Find if CUDA exists and what is the version number +# Check if CUDA exists and, if so, set the host compiler and enable CUDA include(CheckLanguage) check_language(CUDA) -if (CMAKE_CUDA_COMPILER) - enable_language(CUDA) - include(${PROJECT_SOURCE_DIR}/CMake/GOMCCUDASetup.cmake) +if(CMAKE_CUDA_COMPILER) + set(CMAKE_CUDA_HOST_COMPILER ${CMAKE_CXX_COMPILER}) + enable_language(CUDA) + include(${PROJECT_SOURCE_DIR}/CMake/GOMCCUDASetup.cmake) +else() + message(WARNING "No CUDA support for this compiler") endif() -# Setup Serial version +# Set up Serial version include(${PROJECT_SOURCE_DIR}/CMake/GOMCCPUSetup.cmake) - -# find OpenMP and set it up -find_package(OpenMP) -if (OPENMP_FOUND) - set (CMAKE_C_FLAGS "${CMAKE_C_FLAGS} ${OpenMP_C_FLAGS}") - set (CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} ${OpenMP_CXX_FLAGS}") -endif() - - diff --git a/GOMC_Manual.pdf b/GOMC_Manual.pdf index 2ac24e76c..31a5554e5 100644 Binary files a/GOMC_Manual.pdf and b/GOMC_Manual.pdf differ diff --git a/License.txt b/License.txt index dbbe35581..207a089cc 100644 --- a/License.txt +++ b/License.txt @@ -1,661 +1,7 @@ - GNU AFFERO GENERAL PUBLIC LICENSE - Version 3, 19 November 2007 +Copyright 2022 GOMC - Copyright (C) 2007 Free Software Foundation, Inc. - Everyone is permitted to copy and distribute verbatim copies - of this license document, but changing it is not allowed. +Permission is hereby granted, free of charge, to any person obtaining a copy of this software and associated documentation files (the "Software"), to deal in the Software without restriction, including without limitation the rights to use, copy, modify, merge, publish, distribute, sublicense, and/or sell copies of the Software, and to permit persons to whom the Software is furnished to do so, subject to the following conditions: - Preamble +The above copyright notice and this permission notice shall be included in all copies or substantial portions of the Software. - The GNU Affero General Public License is a free, copyleft license for -software and other kinds of works, specifically designed to ensure -cooperation with the community in the case of network server software. - - The licenses for most software and other practical works are designed -to take away your freedom to share and change the works. By contrast, -our General Public Licenses are intended to guarantee your freedom to -share and change all versions of a program--to make sure it remains free -software for all its users. - - When we speak of free software, we are referring to freedom, not -price. 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If not, see . - -Also add information on how to contact you by electronic and paper mail. - - If your software can interact with users remotely through a computer -network, you should also make sure that it provides a way for users to -get its source. For example, if your program is a web application, its -interface could display a "Source" link that leads users to an archive -of the code. There are many ways you could offer source, and different -solutions will be better for different programs; see section 13 for the -specific requirements. - - You should also get your employer (if you work as a programmer) or school, -if any, to sign a "copyright disclaimer" for the program, if necessary. -For more information on this, and how to apply and follow the GNU AGPL, see -. +THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE. \ No newline at end of file diff --git a/README.md b/README.md index 6bbe5bcce..69a32e55a 100644 --- a/README.md +++ b/README.md @@ -1,60 +1,64 @@ # GOMC - GPU Optimized Monte Carlo -Current Release: 2.70 (10/13/2020) +GOMC is an acronym for GPU Optimized Monte Carlo. GOMC is a parallel molecular simulation code designed for high-performance simulation of large systems that runs on both CPUs, with or without OpenMP, and NVIDIA GPUs. -[![Gitter chat](https://badges.gitter.im/gitterHQ/gitter.png)](https://gitter.im/GOMC_WSU/Lobby?utm_source=share-link&utm_medium=link&utm_campaign=share-link) -[![Build Status](https://travis-ci.org/GOMC-WSU/GOMC.svg?branch=master)](https://travis-ci.org/GOMC-WSU/GOMC) +Current Release: 2.80 (12/03/2025) -We recommend the [GOMC Project Website](http://gomc.eng.wayne.edu/ "GOMC Website") and the [user manual](https://gomc-wsu.github.io/Manual/ "User Manual") for further information and examples. +The latest stable release is available on the main branch. The development branch is used for staging changes that should be stable but have not been thoroughly tested. If you encounter a problem running GOMC using the main branch, please try the development branch to see if your problem has already been fixed. If not, please post a GitHub issue, with the requested documents and details, so we can investigate the problem. -To cite GOMC project, please use cite the following papers: -1. [Y. Nejahi, M. Soroush Barhaghi, G. Schwing, L. Schwiebert, J. Potoff. SoftwareX, 13, 100627 (2021)](https://www.sciencedirect.com/science/article/pii/S235271102030340X) -2. [Y. Nejahi, M. Soroush Barhaghi, J. Mick, B. Jackman, K. Rushaidat, Y. Li, L. Schwiebert, J. Potoff. SoftwareX, 9, 20-27 (2019)](https://www.sciencedirect.com/science/article/pii/S2352711018301171?via%3Dihub "SoftwareX") +You can find many example configurations for running GOMC in our [GOMC Examples repository](https://github.com/GOMC-WSU/GOMC_Examples "GOMC Examples"). We recommend the [GOMC Project Website](https://gomc-wsu.org/ "GOMC Website") and the [user manual](https://gomc-wsu.github.io/Manual/ "User Manual") for additional information and examples. + +If using GOMC in your work, we ask that you cite the following article: +[Y. Nejahi, M. Soroush Barhaghi, J. Mick, B. Jackman, K. Rushaidat, Y. Li, L. Schwiebert, J. Potoff. SoftwareX, 9, 20-27 (2019). doi: 10.1016/j.softx.2018.11.005.](https://www.sciencedirect.com/science/article/pii/S2352711018301171?via%3Dihub "SoftwareX 2019") + +If you are using some more recent features of GOMC, such as the MultiParticle move, please consider also citing the following article: +[Y. Nejahi, M. Soroush Barhaghi, G. Schwing, L. Schwiebert, J. Potoff. SoftwareX, 13, 100627 (2021). doi: 10.1016/j.softx.2020.100627.](https://www.sciencedirect.com/science/article/pii/S235271102030340X "SoftwareX 2021") ## Building GOMC on GNU/Linux, macOS, or Cygwin: - 1. Clone or download our code from GitHub: - ```bash - git clone https://github.com/GOMC-WSU/GOMC.git - ``` - 2. Go into the GOMC directory: - ```bash - cd GOMC - ``` - 3. Give execution permission: - ```bash - chmod u+x metamake.sh - ``` - 4. Run metamake file: - ```bash - ./metamake.sh - ``` - 5. Step 4 should generate all the executables in ```bin``` directory - - You can set the number of the threads using the +pN argument, where N is the number of threads. +1. Clone or download our code from GitHub: + ```bash + git clone https://github.com/GOMC-WSU/GOMC.git + ``` +2. Go into the GOMC directory: + ```bash + cd GOMC + ``` +3. Give execution permission: + ```bash + chmod u+x metamake.sh + ``` +4. Run metamake file: + ```bash + ./metamake.sh + ``` +5. Step 4 will place all the executables in the ```bin``` directory. + + `./metamake.sh` accepts a list of which ensembles to compile. Default behavior, listing no ensembles, is to compile all CPU ensembles and, if CUDA is available, all GPU ensembles. Multiple ensemble names must be separated by spaces. Current accepted values are: `CPU` to compile all CPU ensembles, `GPU` to compile all GPU ensembles, or you can compile ensembles individually by using any of the following keywords: + `NVT`, `NPT`, `GCMC`, `GEMC`, `GPU_NVT`, `GPU_NPT`, `GPU_GCMC`, `GPU_GEMC`. + +> NOTE: Building GOMC requires [CMake](https://cmake.org/) version 3.18 or newer. CMake is available in most Linux distributions (as cmake). If you wish to utilize NVIDIA graphics cards you will need to install the NVIDIA toolkit before compiling. The metamake file will automatically detect the location of your CUDA installation. More detailed info can be found in the [user manual](https://gomc-wsu.github.io/Manual/) "User Manual". + +## Building GOMC on Windows: + +1. If building GPU executables and the CUDA version is older than CUDA 11, download the [CUB library](https://nvlabs.github.io/cub/download_cub.html). +2. If building GPU executables and the CUDA version is older than CUDA 11, extract the CUB library and copy the "cub" folder from the CUB library into the "lib" folder inside the GOMC directory. +3. Open the Windows-compatible CMake GUI. +4. Set the Source Folder to the GOMC root folder. +5. Set the Build Folder to your build folder. +6. Click `Configure`, select your compiler/environment. +8. Click `Generate` after CMake finishes configurating the project. +9. Click `Open Project` after CMake finishes generating the project. +10. Using the solution in the IDE, build GOMC per the IDE's standard release compilation/executable generation methods. + +> NOTE: You can also use CMake from the Windows command line if its directory is added to the PATH environment variable. + +## Executing GOMC: + + You can set the number of OpenMP threads using the +pN argument, where N is the number of threads. For example: ```bash - ./GOMC__XXXX +p4 in.conf + ./GOMC_GPU_GEMC +p4 in.conf ``` - Which will run 4 threads and reads input file "in.conf". - - NOTES: - Building GOMC requires cmake, available at http://www.cmake.org and in most Linux package repositories (as cmake). - If you wish to utilize NVIDIA graphic cards you will need to install NVIDIA toolkit before compiling. The metamake file will automatically detect the location of CUDA installation. (More info in Manual) - -## BUILDING GOMC ON WINDOWS: - 1. Open the Windows-compatible CMake GUI. - 2. Set the Source Folder to the GOMC root folder. - 3. Set the build Folder to your Build Folder. - 4. Click configure, select your compiler/environment - 5. Wait for CMake to finish the configuration. - 6. Click configure again and click generate. - 7. Download [CUB library](https://nvlabs.github.io/cub/download_cub.html) - 8. Extract CUB library and copy the "cub" folder from CUB library into "lib" folder inside GOMC directory. - 9. Open the CMake-generated project/solution etc. to the desired IDE (e.g Visual Studio). - 10. Using the solution in the IDE of choice build GOMC per the IDE's standard release compilation/executable generation methods. - - NOTES: - You can also use CMake from the Windows command line if its directory is - added to the PATH environment variable. +runs a simulation with the Gibbs ensemble on the GPU using 4 OpenMP threads and loads configuration settings from the file "in.conf". diff --git a/lib/AlphaNum.cpp b/lib/AlphaNum.cpp index c8400ea68..188616e8c 100644 --- a/lib/AlphaNum.cpp +++ b/lib/AlphaNum.cpp @@ -1,6 +1,11 @@ +/****************************************************************************** +GPU OPTIMIZED MONTE CARLO (GOMC) Copyright (C) GOMC Group +A copy of the MIT License can be found in License.txt with this program or at +. +******************************************************************************/ #include "AlphaNum.h" -AlphaNum::AlphaNum(){} +AlphaNum::AlphaNum() {} /* Alpha numberic A, B, ... Z, AA, AB, ... AZ, */ /* Index from 0 to A */ @@ -8,39 +13,37 @@ AlphaNum::AlphaNum(){} // compare character case-insensitive +std::string AlphaNum::uint2String(uint stringSuffix) { + + std::stringstream ss; + char charSuffix; + int intermediate = stringSuffix; + int remainder = 0; + do { + charSuffix = 'A'; + remainder = intermediate % 26; + /* Increment Char A until reach suffix or 27 which will be Z. */ + for (int j = 0; j < remainder; j++) { + charSuffix++; + } + ss << charSuffix; + intermediate /= 26; + intermediate--; + } while (intermediate >= 0); + + std::string backwards = ss.str(); + std::string forwards; -std::string AlphaNum::uint2String(uint stringSuffix){ - - std::stringstream ss; - char charSuffix; - int intermediate = stringSuffix; - int remainder = 0; - do { - charSuffix = 'A'; - remainder = intermediate % 26; - /* Increment Char A until reach suffix or 27 which will be Z. */ - for (int j = 0; j < remainder; j++){ - charSuffix++; - } - ss << charSuffix; - intermediate /= 26; - intermediate--; - } while (intermediate >= 0); - - std::string backwards = ss.str(); - std::string forwards; - - return forwards.assign(backwards.rbegin(), backwards.rend()); + return forwards.assign(backwards.rbegin(), backwards.rend()); } -uint AlphaNum::string2Uint(std::string stringSuffix){ +uint AlphaNum::string2Uint(std::string stringSuffix) { - char* char_arr = &stringSuffix[0]; - char charSuffix = 'A'; - uint index = 0; - for (int i = 0; i < stringSuffix.length(); ++i){ - index += 26 * i + (char_arr[i] - charSuffix); - } - return index; + char *char_arr = &stringSuffix[0]; + char charSuffix = 'A'; + uint index = 0; + for (int i = 0; i < stringSuffix.length(); ++i) { + index += 26 * i + (char_arr[i] - charSuffix); + } + return index; } - diff --git a/lib/AlphaNum.h b/lib/AlphaNum.h index 3fd70bf22..a90826d1e 100644 --- a/lib/AlphaNum.h +++ b/lib/AlphaNum.h @@ -1,17 +1,18 @@ -/******************************************************************************* -GPU OPTIMIZED MONTE CARLO (GOMC) 2.70 -Copyright (C) 2018 GOMC Group -A copy of the GNU General Public License can be found in the COPYRIGHT.txt -along with this program, also can be found at . -********************************************************************************/ -#pragma once -#include +/****************************************************************************** +GPU OPTIMIZED MONTE CARLO (GOMC) Copyright (C) GOMC Group +A copy of the MIT License can be found in License.txt with this program or at +. +******************************************************************************/ +#ifndef ALPHA_NUM_H +#define ALPHA_NUM_H + +#include "BasicTypes.h" // uint #include #include -#include // std::stringstream -#include -#include #include +#include // std::stringstream +#include +#include struct icompare_char { bool operator()(char c1, char c2) { @@ -20,7 +21,8 @@ struct icompare_char { }; struct compare { - bool operator()(const std::pair& lhs, const std::pair& rhs) { + bool operator()(const std::pair &lhs, + const std::pair &rhs) { if (lhs.first.length() > rhs.first.length()) return false; if (lhs.first.length() < rhs.first.length()) @@ -31,12 +33,13 @@ struct compare { } }; -class AlphaNum -{ - public: - AlphaNum(); - std::string uint2String(uint stringSuffix); - uint string2Uint(std::string stringSuffix); - struct icompare_char; - struct compare; -}; \ No newline at end of file +class AlphaNum { +public: + AlphaNum(); + std::string uint2String(uint stringSuffix); + uint string2Uint(std::string stringSuffix); + struct icompare_char; + struct compare; +}; + +#endif /*ALPHA_NUM_H*/ diff --git a/lib/BasicTypes.h b/lib/BasicTypes.h index 1a7f594c8..433674f8a 100644 --- a/lib/BasicTypes.h +++ b/lib/BasicTypes.h @@ -1,17 +1,23 @@ -/******************************************************************************* -GPU OPTIMIZED MONTE CARLO (GOMC) 2.70 -Copyright (C) 2018 GOMC Group -A copy of the GNU General Public License can be found in the COPYRIGHT.txt -along with this program, also can be found at . -********************************************************************************/ +/****************************************************************************** +GPU OPTIMIZED MONTE CARLO (GOMC) Copyright (C) GOMC Group +A copy of the MIT License can be found in License.txt with this program or at +. +******************************************************************************/ #ifndef BASIC_TYPES_H #define BASIC_TYPES_H -#include +// Standard way to get pi constant on most platforms +// Needs to be defined _before_ including cmath +// so that the PI constants come from cmath +#ifndef _USE_MATH_DEFINES +#define _USE_MATH_DEFINES +#endif + #include +#include #include -#include #include +#include typedef unsigned long int ulong; typedef unsigned short int ushort; @@ -20,70 +26,71 @@ typedef unsigned int uint; // Just for debugging stuff // e.g. // cout << imie(variable) imie(another_variable) -#define imie(...) " [" << #__VA_ARGS__ ": " << std::setprecision(15) << (__VA_ARGS__) << "] " -#define print_tuple(s,x,y,z) printf(s": %.15lf, %.15lf, %.15lf\n",x,y,z) +#define imie(...) \ + " [" << #__VA_ARGS__ ": " << std::setprecision(15) << (__VA_ARGS__) << "] " +#define print_tuple(s, x, y, z) printf(s ": %.15lf, %.15lf, %.15lf\n", x, y, z) #define record_debug_macro(x) record_debug(x, __FILE__, __LINE__); -#define record_debug_macro_len(x,len) record_debug(x, len, __FILE__, __LINE__); +#define record_debug_macro_len(x, len) record_debug(x, len, __FILE__, __LINE__); #ifdef GOMC_CUDA #define RECORD_DEBUG_FILE_NAME "gpu.debug" #else #define RECORD_DEBUG_FILE_NAME "cpu.debug" #endif -inline void record_debug(double x, std::string filename, int linenumber) -{ +inline void record_debug(double x, std::string filename, int linenumber) { std::ofstream out; out.open(RECORD_DEBUG_FILE_NAME, std::ofstream::out | std::ofstream::app); - out << std::setprecision(12) << "double," << filename << "," << linenumber << "," << x << "\n"; + out << std::setprecision(12) << "double," << filename << "," << linenumber + << "," << x << "\n"; } -inline void record_debug(const std::vector &x, std::string filename, int linenumber) -{ +inline void record_debug(const std::vector &x, std::string filename, + int linenumber) { std::ofstream out; out.open(RECORD_DEBUG_FILE_NAME, std::ofstream::out | std::ofstream::app); out << "vector|double," << x.size() << "," << filename << "," << linenumber; - for(size_t i = 0; i < x.size(); i++) { + for (size_t i = 0; i < x.size(); i++) { out << "," << std::setprecision(12) << x[i]; } out << "\n"; } -inline void record_debug(const std::vector &x, std::string filename, int linenumber) -{ +inline void record_debug(const std::vector &x, std::string filename, + int linenumber) { std::ofstream out; out.open(RECORD_DEBUG_FILE_NAME, std::ofstream::out | std::ofstream::app); out << "vector|int," << x.size() << "," << filename << "," << linenumber; - for(size_t i = 0; i < x.size(); i++) { + for (size_t i = 0; i < x.size(); i++) { out << "," << std::setprecision(12) << x[i]; } out << "\n"; } -inline void record_debug(const std::vector &x, std::string filename, int linenumber) -{ +inline void record_debug(const std::vector &x, std::string filename, + int linenumber) { std::ofstream out; out.open(RECORD_DEBUG_FILE_NAME, std::ofstream::out | std::ofstream::app); out << "vector|int," << x.size() << "," << filename << "," << linenumber; - for(size_t i = 0; i < x.size(); i++) { + for (size_t i = 0; i < x.size(); i++) { out << "," << std::setprecision(12) << x[i]; } out << "\n"; } -inline void record_debug(double * x, uint len, std::string filename, int linenumber) -{ +inline void record_debug(double *x, uint len, std::string filename, + int linenumber) { std::ofstream out; out.open(RECORD_DEBUG_FILE_NAME, std::ofstream::out | std::ofstream::app); out << "vector|double," << len << "," << filename << "," << linenumber; - for(uint i = 0; i < len; i++) { + for (uint i = 0; i < len; i++) { out << "," << std::setprecision(12) << x[i]; } out << "\n"; } -inline void record_debug(uint* x, uint len, std::string filename, int linenumber) -{ +inline void record_debug(uint *x, uint len, std::string filename, + int linenumber) { std::ofstream out; out.open(RECORD_DEBUG_FILE_NAME, std::ofstream::out | std::ofstream::app); out << "vector|uint," << len << "," << filename << "," << linenumber; @@ -95,156 +102,124 @@ inline void record_debug(uint* x, uint len, std::string filename, int linenumber //****************************************************************************** -typedef unsigned int uint; -typedef unsigned long int ulong; +// single XYZ coordinate for use as a temporary and return type +class XYZ { +public: + XYZ() : x(0.0), y(0.0), z(0.0) {} + XYZ(double xVal, double yVal, double zVal) : x(xVal), y(yVal), z(zVal) {} -#define UNUSED(x) (void)(x) + friend inline std::ostream &operator<<(std::ostream &stream, const XYZ &p); -//single XYZ for use as a temporary and return type -struct XYZ { - double x, y, z; + inline double getX() const { return x; } + inline double getY() const { return y; } + inline double getZ() const { return z; } - XYZ() : x(0.0), y(0.0), z(0.0) {} - XYZ(double xVal, double yVal, double zVal) : x(xVal), y(yVal), z(zVal) {} - void Reset() - { - x = y = z = 0.0; - } - XYZ& operator=(XYZ const& rhs) - { + void Reset() { x = y = z = 0.0; } + XYZ &operator=(XYZ const &rhs) { x = rhs.x; y = rhs.y; z = rhs.z; return *this; } - bool operator!=(XYZ const& rhs) - { - if(x != rhs.x || y != rhs.y || z != rhs.z) - return true; - return false; - } - bool operator<(XYZ const& rhs) - { - if(x < rhs.x && y < rhs.y && z < rhs.z) - return true; - return false; - } - bool operator>(XYZ const& rhs) - { - if(x > rhs.x || y > rhs.y || z > rhs.z) - return true; - return false; - } - XYZ& operator+=(XYZ const& rhs) - { + inline bool operator==(XYZ const &rhs) const { + return (x == rhs.x && y == rhs.y && z == rhs.z); + } + inline bool operator!=(XYZ const &rhs) const { + return (x != rhs.x || y != rhs.y || z != rhs.z); + } + inline bool operator<(XYZ const &rhs) const { + return (x < rhs.x && y < rhs.y && z < rhs.z); + } + inline bool operator>(XYZ const &rhs) const { + return (x > rhs.x || y > rhs.y || z > rhs.z); + } + + XYZ &operator+=(XYZ const &rhs) { x += rhs.x; y += rhs.y; z += rhs.z; return *this; } - XYZ& operator-=(XYZ const& rhs) - { + XYZ &operator-=(XYZ const &rhs) { x -= rhs.x; y -= rhs.y; z -= rhs.z; return *this; } - XYZ& operator*=(XYZ const& rhs) - { + XYZ &operator*=(XYZ const &rhs) { x *= rhs.x; y *= rhs.y; z *= rhs.z; return *this; } - XYZ& operator/=(XYZ const& rhs) - { + XYZ &operator/=(XYZ const &rhs) { x /= rhs.x; y /= rhs.y; z /= rhs.z; return *this; } - XYZ& operator*=(const double a) - { + XYZ &operator*=(const double a) { x *= a; y *= a; z *= a; return *this; } - XYZ operator+(XYZ const& rhs) const - { - return XYZ(*this) += rhs; + XYZ operator+(XYZ const &rhs) const { + return XYZ(x + rhs.x, y + rhs.y, z + rhs.z); } - XYZ operator-(XYZ const& rhs) const - { - return XYZ(*this) -= rhs; + XYZ operator-(XYZ const &rhs) const { + return XYZ(x - rhs.x, y - rhs.y, z - rhs.z); } - XYZ operator*(XYZ const& rhs) const - { - return XYZ(*this) *= rhs; + XYZ operator*(XYZ const &rhs) const { + return XYZ(x * rhs.x, y * rhs.y, z * rhs.z); } - XYZ operator/(XYZ const& rhs) const - { - return XYZ(*this) /= rhs; + XYZ operator/(XYZ const &rhs) const { + return XYZ(x / rhs.x, y / rhs.y, z / rhs.z); } + XYZ operator*(const double a) const { return XYZ(x * a, y * a, z * a); } - XYZ operator*(const double a) const - { - return XYZ(*this) *= a; - } + XYZ operator-() const { return XYZ(-x, -y, -z); } - XYZ operator-() const - { - return XYZ(*this) * -1.0; - } - - void Inverse() - { + void Inverse() { x = 1.0 / x; y = 1.0 / y; z = 1.0 / z; } - double Length() const - { - return sqrt(LengthSq()); - } - double LengthSq() const - { - return x * x + y * y + z * z; - } + double LengthSq() const { return x * x + y * y + z * z; } + double Length() const { return std::sqrt(LengthSq()); } - XYZ& Normalize() - { - *this *= (1 / Length()); + XYZ &Normalize() { + *this *= (1.0 / Length()); return *this; } - double Max() const - { + double Max() const { double m = x; - if(y > m) + if (y > m) m = y; - if(z > m) + if (z > m) m = z; return m; } - double Min() const - { + double Min() const { double m = x; - if(y < m) + if (y < m) m = y; - if(z < m) + if (z < m) m = z; return m; } + +public: + double x, y, z; }; -inline std::ostream& operator << (std::ostream & stream, const XYZ& p) -{ +inline std::ostream &operator<<(std::ostream &stream, const XYZ &p) { stream << "[" << p.x << ", " << p.y << ", " << p.z << "]"; return stream; } diff --git a/lib/BitLib.h b/lib/BitLib.h index e13e5cd6b..9b8564cc1 100644 --- a/lib/BitLib.h +++ b/lib/BitLib.h @@ -1,23 +1,19 @@ -/******************************************************************************* -GPU OPTIMIZED MONTE CARLO (GOMC) 2.70 -Copyright (C) 2018 GOMC Group -A copy of the GNU General Public License can be found in the COPYRIGHT.txt -along with this program, also can be found at . -********************************************************************************/ +/****************************************************************************** +GPU OPTIMIZED MONTE CARLO (GOMC) Copyright (C) GOMC Group +A copy of the MIT License can be found in License.txt with this program or at +. +******************************************************************************/ #ifndef BIT_LIB_H #define BIT_LIB_H -#include //for mask list #include "BasicTypes.h" +#include //for mask list -namespace bits -{ -static inline uint Check(const uint v, const uint pos) -{ +namespace bits { +static inline uint Check(const uint v, const uint pos) { return (v & (1 << (pos))); } -static inline uint CountSet(const uint v) -{ +static inline uint CountSet(const uint v) { uint count = 0; for (uint i = 0; i < 32; i++) if (Check(v, i)) @@ -25,14 +21,13 @@ static inline uint CountSet(const uint v) return count; } -inline std::vector< std::vector > GetMasks(uint N) -{ - std::vector< std::vector > mask; +inline std::vector> GetMasks(uint N) { + std::vector> mask; mask.resize(N); for (uint i = 0; i < (uint)(1 << N) - 1; i++) mask[CountSet(i)].push_back(i); return mask; } -} +} // namespace bits #endif /*BIT_LIB_H*/ diff --git a/lib/CircuitFinder.cpp b/lib/CircuitFinder.cpp index 95166f81a..abfbb1771 100644 --- a/lib/CircuitFinder.cpp +++ b/lib/CircuitFinder.cpp @@ -1,14 +1,22 @@ +//===----------------------------------------------------------------------===// +// +// Written by Xing Mingjie (mingjie.xing@gmail.com). +// +// An implementation of the Johnson's circuit finding algorithm [1]. +// +// [1] Donald B. Johnson, Finding all the elementary circuits of a directed +// graph, SIAM Journal on Computing, 1975. +// +//===----------------------------------------------------------------------===// + #include "CircuitFinder.h" -void CircuitFinder::addEdge(int src, int dest) -{ - AK[src].push_back(dest); - E++; +void CircuitFinder::addEdge(int src, int dest) { + AK[src].push_back(dest); + E++; } - -void CircuitFinder::unblock(int U) -{ +void CircuitFinder::unblock(int U) { Blocked[U] = false; while (!B[U].empty()) { @@ -21,9 +29,7 @@ void CircuitFinder::unblock(int U) } } - -bool CircuitFinder::circuit(int V) -{ +bool CircuitFinder::circuit(int V) { bool F = false; Stack.push_back(V); Blocked[V] = true; @@ -52,25 +58,21 @@ bool CircuitFinder::circuit(int V) return F; } - -void CircuitFinder::SaveCycle() -{ - if (Stack.size() > 2){ +void CircuitFinder::SaveCycle() { + if (Stack.size() > 2) { std::vector cycle; - //std::cout << "circuit: "; + // std::cout << "circuit: "; for (auto I = Stack.begin(), E = Stack.end(); I != E; ++I) { - //std::cout << *I << " -> "; - cycle.push_back(*I); + // std::cout << *I << " -> "; + cycle.push_back(*I); } uniqueCycles.push_back(cycle); - //std::cout << *Stack.begin() << std::endl; - } + // std::cout << *Stack.begin() << std::endl; + } } - -void CircuitFinder::run() -{ +void CircuitFinder::run() { Stack.clear(); S = 0; @@ -84,9 +86,9 @@ void CircuitFinder::run() } } -bool CircuitFinder::haveCommonElements(std::vector first, std::vector second) -{ - for (int i = 0; i < (int) first.size(); i++) { +bool CircuitFinder::haveCommonElements(std::vector first, + std::vector second) { + for (int i = 0; i < (int)first.size(); i++) { if (std::find(second.begin(), second.end(), first[i]) != second.end()) { return true; } @@ -94,10 +96,10 @@ bool CircuitFinder::haveCommonElements(std::vector first, std::vector return false; } -std::vector CircuitFinder::returnCombinedSet(std::vector first, std::vector second) -{ +std::vector CircuitFinder::returnCombinedSet(std::vector first, + std::vector second) { std::vector ret(first); - for (int i = 0; i < (int) second.size(); i++) { + for (int i = 0; i < (int)second.size(); i++) { if (std::find(ret.begin(), ret.end(), second[i]) == ret.end()) { ret.push_back(second[i]); } @@ -105,10 +107,9 @@ std::vector CircuitFinder::returnCombinedSet(std::vector first, std::v return ret; } -std::vector< std::vector > CircuitFinder::GetAllCommonCycles() -{ +std::vector> CircuitFinder::GetAllCommonCycles() { run(); - std::vector< std::vector > commons; + std::vector> commons; int len = uniqueCycles.size(); std::vector visited(len, false); diff --git a/lib/CircuitFinder.h b/lib/CircuitFinder.h index 9430d88d7..737adce4e 100644 --- a/lib/CircuitFinder.h +++ b/lib/CircuitFinder.h @@ -19,10 +19,8 @@ typedef std::list NodeList; - -class CircuitFinder -{ - std::vector< std::vector > uniqueCycles; +class CircuitFinder { + std::vector> uniqueCycles; std::vector AK; std::vector Stack; @@ -40,14 +38,14 @@ class CircuitFinder public: void addEdge(int src, int dest); - CircuitFinder(int N) - : AK(N), Blocked(N), B(N) { - V = N; - E = 0; + CircuitFinder(int N) : AK(N), Blocked(N), B(N) { + V = N; + E = 0; } bool haveCommonElements(std::vector first, std::vector second); - std::vector returnCombinedSet(std::vector first, std::vector second); - std::vector< std::vector > GetAllCommonCycles(); + std::vector returnCombinedSet(std::vector first, + std::vector second); + std::vector> GetAllCommonCycles(); }; #endif // CIRCUIT_FINDER_H \ No newline at end of file diff --git a/lib/Endian.h b/lib/Endian.h deleted file mode 100644 index 36554b1f1..000000000 --- a/lib/Endian.h +++ /dev/null @@ -1,121 +0,0 @@ -#pragma once - -/* - * This file was created to handle endianness problem when writing to binary - * files. The bug could occur when an integer is being written to a binary file - * and read from a different system. If systems have different endianness, the - * order of bytes could get reversed. - * - * NUM: 0x04030201 - * LITTLE_ENDIAN => 0x01020304 - * BIG_ENDIAN => 0x04030201 - * - * e.g. If the writing system (little endian) have 0x04030201 in its variable - * and wants to write it to file, it would be in the order of 0x01, 0x02, 0x03 - * 0x04. And when the reading system (big endian) reads with the same order and - * store it in an integer, our original 0x04030201 becomes 0x01020304. - * - * To prevent this from happening, we are always going to assume that the file - * format is going to be little endian, and GOMC will perform conversion to - * little or big endian based on the type of system. - * - * This header file will include tools to detect the endianness of the system - * and functions to convert the little endian to big endian and big endian to - * little endian. - * - * For developers outside of this header file, two functions should only be - * used: - * - * // converts host integer to file integer - * uint64_t htof64(uint64_t host_integer) - * // converts host integer to file integer - * uint64_t ftoh64(uint64_t file_integer) - * - * Before writing to file, make sure you use htof64() and after reading use - * ftoh64()! - * - */ - -#include - -#define bswap_64(x) \ - ((((x) & 0xff00000000000000ull) >> 56) \ - | (((x) & 0x00ff000000000000ull) >> 40) \ - | (((x) & 0x0000ff0000000000ull) >> 24) \ - | (((x) & 0x000000ff00000000ull) >> 8) \ - | (((x) & 0x00000000ff000000ull) << 8) \ - | (((x) & 0x0000000000ff0000ull) << 24) \ - | (((x) & 0x000000000000ff00ull) << 40) \ - | (((x) & 0x00000000000000ffull) << 56)) - -#define bswap_32(x) \ - ((((x) & 0xff000000) >> 24) \ - | (((x) & 0x00ff0000) >> 8) \ - | (((x) & 0x0000ff00) << 8) \ - | (((x) & 0x000000ff) << 24)) - -#define bswap_16(x) \ - ((((x) & 0xff00) >> 8) \ - | (((x) & 0x00ff) << 8)) - -enum ENDIANNESS { - LT_ENDIAN, - BG_ENDIAN -}; - -inline ENDIANNESS GetEndian() { - long int endian = 0x0000000000000001; - return (*(char *) &endian == 0x01) ? LT_ENDIAN : BG_ENDIAN; -} - -inline uint64_t htof64(uint64_t host_integer) { - if(GetEndian() == LT_ENDIAN) { - // Same endianness, so just return the same integer - return host_integer; - } else { - // need to reverse here - return bswap_64(host_integer); - } -} - -inline uint64_t ftoh64(uint64_t file_integer) { - if(GetEndian() == LT_ENDIAN) { - // Same endianness, so just return the same integer - return file_integer; - } else { - // need to reverse order here - return bswap_64(file_integer); - } -} - -inline uint32_t htof32(uint32_t host_integer) { - if(GetEndian() == LT_ENDIAN) { - return host_integer; - } else { - return bswap_32(host_integer); - } -} - -inline uint32_t ftoh32(uint32_t file_integer) { - if(GetEndian() == LT_ENDIAN) { - return file_integer; - } else { - return bswap_32(file_integer); - } -} - -inline uint16_t htof16(uint32_t host_integer) { - if(GetEndian() == LT_ENDIAN) { - return host_integer; - } else { - return bswap_16(host_integer); - } -} - -inline uint16_t ftoh16(uint16_t file_integer) { - if(GetEndian() == LT_ENDIAN) { - return file_integer; - } else { - return bswap_16(file_integer); - } -} diff --git a/lib/FloydWarshallCycle.cpp b/lib/FloydWarshallCycle.cpp index 8e12038e0..a23de3885 100644 --- a/lib/FloydWarshallCycle.cpp +++ b/lib/FloydWarshallCycle.cpp @@ -1,13 +1,11 @@ -/******************************************************************************* -GPU OPTIMIZED MONTE CARLO (GOMC) 2.70 -Copyright (C) 2018 GOMC Group -A copy of the GNU General Public License can be found in the COPYRIGHT.txt -along with this program, also can be found at . -********************************************************************************/ +/****************************************************************************** +GPU OPTIMIZED MONTE CARLO (GOMC) Copyright (C) GOMC Group +A copy of the MIT License can be found in License.txt with this program or at +. +******************************************************************************/ #include "FloydWarshallCycle.h" -FloydWarshallCycle::FloydWarshallCycle(int numNodes) -{ +FloydWarshallCycle::FloydWarshallCycle(int numNodes) { // Confirm that the number of nodes is greater than zero assert(numNodes > 0); @@ -23,16 +21,12 @@ FloydWarshallCycle::FloydWarshallCycle(int numNodes) next[i].resize(numberOfNodes); // double check - assert((int) graph.size() == numberOfNodes); + assert((int)graph.size() == numberOfNodes); } +FloydWarshallCycle::~FloydWarshallCycle() {} -FloydWarshallCycle::~FloydWarshallCycle() -{ -} - -void FloydWarshallCycle::AddEdge(int src, int dest) -{ +void FloydWarshallCycle::AddEdge(int src, int dest) { // make sure src and dest are valid node IDs assert(src >= 0); assert(src < numberOfNodes); @@ -45,15 +39,14 @@ void FloydWarshallCycle::AddEdge(int src, int dest) connections.push_back(temp); } -std::vector FloydWarshallCycle::GetShortestCycle(int src) -{ +std::vector FloydWarshallCycle::GetShortestCycle(int src) { // check src value assert(src >= 0); assert(src < numberOfNodes); - std::vector< std::vector > paths; + std::vector> paths; std::vector allEdgesIncludingSrc = getConnectionsFor(src); - for (int i = 0; i < (int) allEdgesIncludingSrc.size(); i++) { + for (int i = 0; i < (int)allEdgesIncludingSrc.size(); i++) { setDefaults(); setValues(allEdgesIncludingSrc[i]); floydWarshall(); @@ -62,22 +55,20 @@ std::vector FloydWarshallCycle::GetShortestCycle(int src) return findMinimumPath(paths); } -std::vector< std::vector > FloydWarshallCycle::GetAllUniqueCycles() -{ +std::vector> FloydWarshallCycle::GetAllUniqueCycles() { // check number of nodes assert(numberOfNodes >= 0); - std::vector< std::vector > allCycles; + std::vector> allCycles; for (int i = 0; i < numberOfNodes; i++) { allCycles.push_back(GetShortestCycle(i)); } return getUniqueVectors(allCycles); } -std::vector< std::vector > FloydWarshallCycle::GetAllCommonCycles() -{ - std::vector< std::vector > uniqueCycles = GetAllUniqueCycles(); - std::vector< std::vector > commons; +std::vector> FloydWarshallCycle::GetAllCommonCycles() { + std::vector> uniqueCycles = GetAllUniqueCycles(); + std::vector> commons; int len = uniqueCycles.size(); std::vector visited(len, false); @@ -98,8 +89,7 @@ std::vector< std::vector > FloydWarshallCycle::GetAllCommonCycles() return commons; } -void FloydWarshallCycle::floydWarshall() -{ +void FloydWarshallCycle::floydWarshall() { for (int k = 0; k < numberOfNodes; k++) { for (int i = 0; i < numberOfNodes; i++) { for (int j = 0; j < numberOfNodes; j++) { @@ -112,8 +102,7 @@ void FloydWarshallCycle::floydWarshall() } } -std::vector FloydWarshallCycle::getPath(int src, int dest) -{ +std::vector FloydWarshallCycle::getPath(int src, int dest) { // make sure src and dest are valid node IDs assert(src >= 0); assert(src < numberOfNodes); @@ -131,8 +120,7 @@ std::vector FloydWarshallCycle::getPath(int src, int dest) return path; } -std::vector FloydWarshallCycle::getPath(int connectionIndex) -{ +std::vector FloydWarshallCycle::getPath(int connectionIndex) { int src = connections[connectionIndex][0]; int dest = connections[connectionIndex][1]; std::vector path; @@ -146,8 +134,7 @@ std::vector FloydWarshallCycle::getPath(int connectionIndex) return path; } -void FloydWarshallCycle::setDefaults() -{ +void FloydWarshallCycle::setDefaults() { for (int i = 0; i < numberOfNodes; i++) { for (int j = 0; j < numberOfNodes; j++) { graph[i][j] = 10000; @@ -158,9 +145,8 @@ void FloydWarshallCycle::setDefaults() } } -void FloydWarshallCycle::setValues(int exceptThisOne) -{ - for (int j = 0; j < (int) connections.size(); j++) { +void FloydWarshallCycle::setValues(int exceptThisOne) { + for (int j = 0; j < (int)connections.size(); j++) { if (exceptThisOne != j) { int zero = connections[j][0]; int one = connections[j][1]; @@ -172,23 +158,22 @@ void FloydWarshallCycle::setValues(int exceptThisOne) } } -std::vector FloydWarshallCycle::getConnectionsFor(int index) -{ +std::vector FloydWarshallCycle::getConnectionsFor(int index) { std::vector conn; - for (int i = 0; i < (int) connections.size(); i++) { + for (int i = 0; i < (int)connections.size(); i++) { if (connections[i][0] == index || connections[i][1] == index) conn.push_back(i); } return conn; } -std::vector FloydWarshallCycle::findMinimumPath(const std::vector< std::vector > &paths) -{ - //The path shouldn't be more than numberOfNodes without negative cycles +std::vector FloydWarshallCycle::findMinimumPath( + const std::vector> &paths) { + // The path shouldn't be more than numberOfNodes without negative cycles int min = 2 * numberOfNodes; std::vector shortest; - for (int i = 0; i < (int) paths.size(); i++) { - if (paths[i].size() != 0 && (int) paths[i].size() < min) { + for (int i = 0; i < (int)paths.size(); i++) { + if (paths[i].size() != 0 && (int)paths[i].size() < min) { min = paths[i].size(); shortest = paths[i]; } @@ -196,21 +181,21 @@ std::vector FloydWarshallCycle::findMinimumPath(const std::vector< std::vec return shortest; } -std::vector< std::vector > FloydWarshallCycle::getUniqueVectors(std::vector< std::vector > allCycles) -{ +std::vector> +FloydWarshallCycle::getUniqueVectors(std::vector> allCycles) { int j; - std::vector< std::vector > uniqueCycles; - for (int i = 0; i < (int) allCycles.size(); i++) { + std::vector> uniqueCycles; + for (int i = 0; i < (int)allCycles.size(); i++) { std::sort(allCycles[i].begin(), allCycles[i].end()); } - for (int i = 0; i < (int) allCycles.size(); i++) { + for (int i = 0; i < (int)allCycles.size(); i++) { if (uniqueCycles.size() == 0) { uniqueCycles.push_back(allCycles[i]); } else { - for (j = 0; j < (int) uniqueCycles.size(); j++) + for (j = 0; j < (int)uniqueCycles.size(); j++) if (isVectorsEqual(uniqueCycles[j], allCycles[i])) break; - if (j == (int) uniqueCycles.size()) { + if (j == (int)uniqueCycles.size()) { uniqueCycles.push_back(allCycles[i]); } } @@ -218,11 +203,11 @@ std::vector< std::vector > FloydWarshallCycle::getUniqueVectors(std::vector return uniqueCycles; } -bool FloydWarshallCycle::isVectorsEqual(const std::vector &first, const std::vector &second) -{ +bool FloydWarshallCycle::isVectorsEqual(const std::vector &first, + const std::vector &second) { if (first.size() != second.size()) return false; - for (int i = 0; i < (int) first.size(); i++) { + for (int i = 0; i < (int)first.size(); i++) { if (first[i] != second[i]) { return false; } @@ -230,9 +215,9 @@ bool FloydWarshallCycle::isVectorsEqual(const std::vector &first, const std return true; } -bool FloydWarshallCycle::haveCommonElements(const std::vector &first, const std::vector &second) -{ - for (int i = 0; i < (int) first.size(); i++) { +bool FloydWarshallCycle::haveCommonElements(const std::vector &first, + const std::vector &second) { + for (int i = 0; i < (int)first.size(); i++) { if (std::find(second.begin(), second.end(), first[i]) != second.end()) { return true; } @@ -240,10 +225,11 @@ bool FloydWarshallCycle::haveCommonElements(const std::vector &first, const return false; } -std::vector FloydWarshallCycle::returnCombinedSet(const std::vector &first, const std::vector &second) -{ +std::vector +FloydWarshallCycle::returnCombinedSet(const std::vector &first, + const std::vector &second) { std::vector ret(first); - for (int i = 0; i < (int) second.size(); i++) { + for (int i = 0; i < (int)second.size(); i++) { if (std::find(ret.begin(), ret.end(), second[i]) == ret.end()) { ret.push_back(second[i]); } @@ -251,19 +237,18 @@ std::vector FloydWarshallCycle::returnCombinedSet(const std::vector &f return ret; } -int FloydWarshallCycle::GetCentricNode() -{ +int FloydWarshallCycle::GetCentricNode() { // Got it from: // https://codeforces.com/blog/entry/17974 // values of eccentricity std::vector ecc(numberOfNodes, 0); - //Find the number of edges to each node + // Find the number of edges to each node std::vector edgeNum(numberOfNodes, 0); int i, j, raduse; setDefaults(); - - for (j = 0; j < (int) connections.size(); j++) { + + for (j = 0; j < (int)connections.size(); j++) { int zero = connections[j][0]; int one = connections[j][1]; ++edgeNum[zero]; @@ -283,9 +268,9 @@ int FloydWarshallCycle::GetCentricNode() } } } - - raduse = 1000000; - // Having values of eccentricity of all nodes, + + raduse = 1000000; + // Having values of eccentricity of all nodes, // we can define radius of graph as minimal one among them for (i = 0; i < numberOfNodes; i++) { if (raduse > ecc[i]) { @@ -293,7 +278,8 @@ int FloydWarshallCycle::GetCentricNode() } } - // Center of graph is set of nodes with eccentricity equal to the radius of graph: + // Center of graph is set of nodes with eccentricity equal to the radius of + // graph: for (i = 0; i < numberOfNodes; i++) { // Make sure that picked node is connected to more than one edge if (raduse == ecc[i] && edgeNum[i] > 1) { @@ -302,5 +288,4 @@ int FloydWarshallCycle::GetCentricNode() } return -1; - } \ No newline at end of file diff --git a/lib/FloydWarshallCycle.h b/lib/FloydWarshallCycle.h index 1bd336d90..de0fcd0da 100644 --- a/lib/FloydWarshallCycle.h +++ b/lib/FloydWarshallCycle.h @@ -1,16 +1,16 @@ -/******************************************************************************* -GPU OPTIMIZED MONTE CARLO (GOMC) 2.70 -Copyright (C) 2018 GOMC Group -A copy of the GNU General Public License can be found in the COPYRIGHT.txt -along with this program, also can be found at . -********************************************************************************/ -#pragma once -#include +/****************************************************************************** +GPU OPTIMIZED MONTE CARLO (GOMC) Copyright (C) GOMC Group +A copy of the MIT License can be found in License.txt with this program or at +. +******************************************************************************/ +#ifndef FLOYD_WARSHALL_CYCLE_H +#define FLOYD_WARSHALL_CYCLE_H + #include #include +#include -class FloydWarshallCycle -{ +class FloydWarshallCycle { public: // In constructor you have specify the number of nodes FloydWarshallCycle(int numberOfNodes); @@ -23,9 +23,9 @@ class FloydWarshallCycle // Get the shortest path for specific node std::vector GetShortestCycle(int src); - std::vector< std::vector > GetAllUniqueCycles(); + std::vector> GetAllUniqueCycles(); - std::vector< std::vector > GetAllCommonCycles(); + std::vector> GetAllCommonCycles(); // return the centric node // https://codeforces.com/blog/entry/17974 @@ -37,17 +37,17 @@ class FloydWarshallCycle // This vector will hold the edges as a 2D array. // Each edge will be a 2 element vector -> (src, dest) - std::vector< std::vector > connections; + std::vector> connections; // This vector will hold the weights of the edges. // We assume every connection has a weight of 1 // So by running Floyd Warshall on this graph the shortest path // will be equal to number of edges - std::vector< std::vector > graph; + std::vector> graph; // This vector will hold the next jump for a shortest path // This vector is required to get the full path - std::vector< std::vector > next; + std::vector> next; // Run the Floyd-Warshall algorithm void floydWarshall(); @@ -68,18 +68,23 @@ class FloydWarshallCycle std::vector getConnectionsFor(int index); // Find the minimum of 2D array and return the shortest path - std::vector findMinimumPath(const std::vector< std::vector > &paths); + std::vector findMinimumPath(const std::vector> &paths); // Find the unique cycles - std::vector< std::vector > getUniqueVectors(std::vector< std::vector > allCycles); + std::vector> + getUniqueVectors(std::vector> allCycles); // Compare two vectors for equality - bool isVectorsEqual(const std::vector &first, const std::vector &second); + bool isVectorsEqual(const std::vector &first, + const std::vector &second); // See if two vectors share any common elements - bool haveCommonElements(const std::vector &first, const std::vector &second); + bool haveCommonElements(const std::vector &first, + const std::vector &second); // Return the combined set - std::vector returnCombinedSet(const std::vector &first, const std::vector &second); + std::vector returnCombinedSet(const std::vector &first, + const std::vector &second); }; +#endif /*FLOYD_WARSHALL_CYCLE_H*/ diff --git a/lib/GeomLib.h b/lib/GeomLib.h index c9e4a4ad1..8c287dcd2 100644 --- a/lib/GeomLib.h +++ b/lib/GeomLib.h @@ -1,121 +1,103 @@ -/******************************************************************************* -GPU OPTIMIZED MONTE CARLO (GOMC) 2.70 -Copyright (C) 2018 GOMC Group -A copy of the GNU General Public License can be found in the COPYRIGHT.txt -along with this program, also can be found at . -********************************************************************************/ +/****************************************************************************** +GPU OPTIMIZED MONTE CARLO (GOMC) Copyright (C) GOMC Group +A copy of the MIT License can be found in License.txt with this program or at +. +******************************************************************************/ #ifndef GEOM_LIB_H #define GEOM_LIB_H -//Standard way to get pi constant on most platforms -//Needs to be defined _before_ including cmath -//so that the PI constants come from cmath -#define _USE_MATH_DEFINES - -#include //For sqrt, fabs, M_PI -#include //for double limits - #include "BasicTypes.h" //For uint, XYZ #include "XYZArray.h" +#include //for double limits ///////////////////////////////////////////////////////////// // DEFINES // /////////////// -//Just in case any of these weren't included from cmath +// Just in case any of these weren't included from cmath #ifndef M_PI -//From Mathematica: -//N[Pi, 75] -#define M_PI \ - 3.14159265358979323846264338327950288419716939937510582097494459230781640629 +// From Mathematica: +// N[Pi, 75] +#define M_PI \ + 3.14159265358979323846264338327950288419716939937510582097494459230781640629 +#endif +#ifndef M_1_PI +// Reciprocal of PI: +#define M_1_PI 1.0 / M_PI #endif #ifndef M_PI_2 -//From Mathematica: -//N[Pi/2, 75] -#define M_PI_2 \ - 1.57079632679489661923132169163975144209858469968755291048747229615390820314 +// From Mathematica: +// N[Pi/2, 75] +#define M_PI_2 \ + 1.57079632679489661923132169163975144209858469968755291048747229615390820314 #endif #ifndef M_PI_4 -#define M_PI_4 \ - 0.785398163397448309615660845819875721049292349843776455243736148076954101572 +#define M_PI_4 \ + 0.785398163397448309615660845819875721049292349843776455243736148076954101572 #endif -#define DEG_TO_RAD (M_PI/180.0) -#define RAD_TO_DEG (180.0*M_1_PI) //Same as 180/PI +#define DEG_TO_RAD (M_PI / 180.0) +#define RAD_TO_DEG (180.0 * M_1_PI) // Same as 180/PI ///////////////////////////////////////////////////////////// // FUNCTIONS // ///////////////// -namespace geom -{ -inline double RadToDeg(const double ang) -{ - return ang * RAD_TO_DEG; -} -inline double DegToRad(const double ang) -{ - return ang * DEG_TO_RAD; -} +namespace geom { +inline double RadToDeg(const double ang) { return ang * RAD_TO_DEG; } +inline double DegToRad(const double ang) { return ang * DEG_TO_RAD; } -//NOTE: -//Length functions are now directly in XYZ type. +// NOTE: +// Length functions are now directly in XYZ type. -//Returns cross product of two vectors A and B that share a vertex. -//NOTE: -//To use this on three topologically connected points, we must -//shift all three points such that the shared vertex is at the origin. +// Returns cross product of two vectors A and B that share a vertex. +// NOTE: +// To use this on three topologically connected points, we must +// shift all three points such that the shared vertex is at the origin. inline XYZ Cross(const double x1, const double y1, const double z1, - const double x2, const double y2, const double z2) -{ + const double x2, const double y2, const double z2) { return XYZ(y1 * z2 - z1 * y2, z1 * x2 - x1 * z2, x1 * y2 - y1 * x2); } -//Wrapper for cross product using vector types -inline XYZ Cross(XYZ const& v1, XYZ const& v2) -{ +// Wrapper for cross product using vector types +inline XYZ Cross(XYZ const &v1, XYZ const &v2) { return Cross(v1.x, v1.y, v1.z, v2.x, v2.y, v2.z); } -//Geometric dot product -inline double Dot(XYZ const& v1, XYZ const& v2) -{ +// Geometric dot product +inline double Dot(XYZ const &v1, XYZ const &v2) { return v1.x * v2.x + v1.y * v2.y + v1.z * v2.z; } -//Geometric dot product for atomcoordinates.K +// Geometric dot product for atomcoordinates.K inline double Dot(const uint atom, const double kx, const double ky, - const double kz, const XYZArray &Coords) -{ - return(Coords.x[atom] * kx + Coords.y[atom] * ky + Coords.z[atom] * kz); + const double kz, const XYZArray &Coords) { + return (Coords.x[atom] * kx + Coords.y[atom] * ky + Coords.z[atom] * kz); } - -//Find two vectors that are perpendicular to V -inline void SetBasis(XYZArray &basis, XYZ const &V) -{ +// Find two vectors that are perpendicular to V +inline void SetBasis(XYZArray &basis, XYZ const &V) { XYZ v1 = V; v1.Normalize(); XYZ v2; - if(fabs(v1.x) < 0.8) { - //v3 will be v1 x the standard X unit vec + if (fabs(v1.x) < 0.8) { + // v3 will be v1 x the standard X unit vec v2 = XYZ(1.0, 0.0, 0.0); } else { - //v3 will be v1 x the standard Y unit vec + // v3 will be v1 x the standard Y unit vec v2 = XYZ(0.0, 1.0, 0.0); } XYZ v3 = Cross(v1, v2); v3.Normalize(); - //v2 is unit vec perpendicular to both v3 and v2 + // v2 is unit vec perpendicular to both v3 and v2 v2 = Cross(v3, v1); - //set v1 az z axis of cell basis + // set v1 az z axis of cell basis basis.Set(0, v3); basis.Set(1, v2); basis.Set(2, v1); } -inline void TransposeMatrix(XYZArray &Inv, XYZArray const &matrix) -{ +inline void TransposeMatrix(XYZArray &Inv, XYZArray const &matrix) { Inv.x[0] = matrix.x[0]; Inv.x[1] = matrix.y[0]; Inv.x[2] = matrix.z[0]; @@ -129,9 +111,8 @@ inline void TransposeMatrix(XYZArray &Inv, XYZArray const &matrix) Inv.z[2] = matrix.z[2]; } -//Calculate transform of A using dot product -inline XYZ Transform(const XYZArray &basis, const XYZ &A) -{ +// Calculate transform of A using dot product +inline XYZ Transform(const XYZArray &basis, const XYZ &A) { XYZ temp; temp.x = A.x * basis.x[0] + A.y * basis.x[1] + A.z * basis.x[2]; temp.y = A.x * basis.y[0] + A.y * basis.y[1] + A.z * basis.y[2]; @@ -139,19 +120,18 @@ inline XYZ Transform(const XYZArray &basis, const XYZ &A) return temp; } -//Generates angle between two vectors sharing a common vertex. -//NOTE: -//Vectors must be pre-shifted to the origin. -inline double Theta(XYZ const& v1, XYZ const& v2) -{ +// Generates angle between two vectors sharing a common vertex. +// NOTE: +// Vectors must be pre-shifted to the origin. +inline double Theta(XYZ const &v1, XYZ const &v2) { double value = Dot(v1, v2) / sqrt(v1.LengthSq() * v2.LengthSq()); - if(value < -1.00) + if (value < -1.00) return M_PI; else return acos(value); } -//Returns the dihedral angle between v1 and v3 along v2 +// Returns the dihedral angle between v1 and v3 along v2 // Derived from http://math.stackexchange.com/questions/47059 // See: answer from Rahul Narain // @@ -170,13 +150,12 @@ inline double Theta(XYZ const& v1, XYZ const& v2) // // NOTE: // cos-1 route avoided as it's inaccurate near 0 or pi. -inline double Phi(XYZ const& b1, XYZ const& b2, XYZ const& b3) -{ +inline double Phi(XYZ const &b1, XYZ const &b2, XYZ const &b3) { XYZ n1 = Cross(b1, b2).Normalize(), n2 = Cross(b2, b3).Normalize(), m1 = Cross(n1, XYZ(b2).Normalize()).Normalize(); return atan2(Dot(m1, n2), Dot(n1, n2)); } -} +} // namespace geom #endif /*GEOM_LIB_H*/ diff --git a/lib/Lambda.h b/lib/Lambda.h index 8b7ccb544..54804c3ec 100644 --- a/lib/Lambda.h +++ b/lib/Lambda.h @@ -1,30 +1,31 @@ -/******************************************************************************* -GPU OPTIMIZED MONTE CARLO (GOMC) 2.70 -Copyright (C) 2018 GOMC Group -A copy of the GNU General Public License can be found in the COPYRIGHT.txt -along with this program, also can be found at . -********************************************************************************/ +/****************************************************************************** +GPU OPTIMIZED MONTE CARLO (GOMC) Copyright (C) GOMC Group +A copy of the MIT License can be found in License.txt with this program or at +. +******************************************************************************/ #ifndef LAMBDA_H #define LAMBDA_H +#include + #include "BasicTypes.h" //For ulong, uint +#include "EnsemblePreprocessor.h" #ifdef GOMC_CUDA +#include "ConstantDefinitionsCUDAKernel.cuh" +#include "VariablesCUDA.cuh" #include #include -#include "VariablesCUDA.cuh" -#include "ConstantDefinitionsCUDAKernel.cuh" #endif -//Defining lambda class to handle fractional molecule -class Lambda -{ +// Defining lambda class to handle fractional molecule +class Lambda { public: Lambda() {} void Init( - #ifdef GOMC_CUDA - VariablesCUDA *refVarCUDA - #endif +#ifdef GOMC_CUDA + VariablesCUDA *refVarCUDA +#endif ) { std::fill_n(isFraction, BOX_TOTAL, false); std::fill_n(lambdaVDW, BOX_TOTAL, 1.0); @@ -34,8 +35,7 @@ class Lambda #ifdef GOMC_CUDA varCUDA = refVarCUDA; // Update Lambda on GPU - UpdateGPULambda(varCUDA, molIndex, lambdaVDW, - lambdaCoulomb, isFraction); + UpdateGPULambda(varCUDA, molIndex, lambdaVDW, lambdaCoulomb, isFraction); #endif } @@ -52,7 +52,6 @@ class Lambda int GetMolIndex(const uint box) const; - protected: int molIndex[BOX_TOTAL]; // global molecule index int kindIndex[BOX_TOTAL]; @@ -64,8 +63,7 @@ class Lambda }; inline void Lambda::Set(const double vdw, const double coulomb, const uint mol, - const uint kind, const uint box) -{ + const uint kind, const uint box) { molIndex[box] = mol; kindIndex[box] = kind; lambdaVDW[box] = vdw; @@ -73,13 +71,11 @@ inline void Lambda::Set(const double vdw, const double coulomb, const uint mol, isFraction[box] = true; #ifdef GOMC_CUDA // Update Lambda on GPU - UpdateGPULambda(varCUDA, molIndex, lambdaVDW, - lambdaCoulomb, isFraction); + UpdateGPULambda(varCUDA, molIndex, lambdaVDW, lambdaCoulomb, isFraction); #endif } -inline void Lambda::UnSet(const uint sourceBox, const uint destBox) -{ +inline void Lambda::UnSet(const uint sourceBox, const uint destBox) { isFraction[sourceBox] = isFraction[destBox] = false; lambdaVDW[sourceBox] = lambdaCoulomb[sourceBox] = 1.0; lambdaVDW[destBox] = lambdaCoulomb[destBox] = 0.0; @@ -87,48 +83,42 @@ inline void Lambda::UnSet(const uint sourceBox, const uint destBox) kindIndex[sourceBox] = kindIndex[destBox] = 0; #ifdef GOMC_CUDA // Update Lambda on GPU - UpdateGPULambda(varCUDA, molIndex, lambdaVDW, - lambdaCoulomb, isFraction); + UpdateGPULambda(varCUDA, molIndex, lambdaVDW, lambdaCoulomb, isFraction); #endif } - -inline double Lambda::GetLambdaVDW(const uint mol, const uint box) const -{ +inline double Lambda::GetLambdaVDW(const uint mol, const uint box) const { double val = 1.0; - if(isFraction[box]) { - if(molIndex[box] == mol) { + if (isFraction[box]) { + if (molIndex[box] == mol) { val = lambdaVDW[box]; } } return val; } -inline double Lambda::GetLambdaCoulomb(const uint mol, const uint box) const -{ +inline double Lambda::GetLambdaCoulomb(const uint mol, const uint box) const { double val = 1.0; - if(isFraction[box]) { - if(molIndex[box] == mol) { + if (isFraction[box]) { + if (molIndex[box] == mol) { val = lambdaCoulomb[box]; } } return val; } -inline bool Lambda::KindIsFractional(const uint kind, const uint box) const -{ +inline bool Lambda::KindIsFractional(const uint kind, const uint box) const { bool result = false; - if(isFraction[box]) { - if(kindIndex[box] == kind) { + if (isFraction[box]) { + if (kindIndex[box] == kind) { result = true; } } return result; } -inline int Lambda::GetMolIndex(const uint box) const -{ - if(isFraction[box]) { +inline int Lambda::GetMolIndex(const uint box) const { + if (isFraction[box]) { return molIndex[box]; } else { std::cout << "Error: Lambda.h, calling GetMolIndex\n"; diff --git a/lib/NumLib.h b/lib/NumLib.h index ea1be4d05..b5910bf7b 100644 --- a/lib/NumLib.h +++ b/lib/NumLib.h @@ -1,17 +1,15 @@ -/******************************************************************************* -GPU OPTIMIZED MONTE CARLO (GOMC) 2.70 -Copyright (C) 2018 GOMC Group -A copy of the GNU General Public License can be found in the COPYRIGHT.txt -along with this program, also can be found at . -********************************************************************************/ +/****************************************************************************** +GPU OPTIMIZED MONTE CARLO (GOMC) Copyright (C) GOMC Group +A copy of the MIT License can be found in License.txt with this program or at +. +******************************************************************************/ #ifndef NUMERIC_LIB_H #define NUMERIC_LIB_H -#include //for double limits -#include //for vector average #include "BasicTypes.h" //For uint, XYZ -#include #include +#include //for double limits +#include //for vector average #ifndef DBL_MAX #define DBL_MAX 1.7976931348623158e+308 @@ -20,130 +18,94 @@ along with this program, also can be found at . #ifndef SMALL_WEIGHT #define SMALL_WEIGHT 1.0e-38 #endif -namespace num -{ -static const double dbl_margin = 0.00001; +namespace num { static const double qqFact = 167103.208067979; +static const double MIN_EXP_NONZERO_VAL = -708.4; static const double BIGNUM = DBL_MAX; static const uint VDW_STD_KIND = 0, VDW_SHIFT_KIND = 1, VDW_SWITCH_KIND = 2; -inline bool approximatelyEqual(double a, double b, double epsilon) -{ +inline bool approximatelyEqual(double a, double b, double epsilon) { if (abs(a) < 1.0 || abs(b) < 1.0) { return abs(a - b) <= epsilon; } else { - return std::abs(a - b) <= ((std::abs(a) < std::abs(b) ? std::abs(b) : std::abs(a)) * epsilon); + return std::abs(a - b) <= + ((std::abs(a) < std::abs(b) ? std::abs(b) : std::abs(a)) * epsilon); } } -template -inline void BoundGt(double & val, const double bound) -{ - if (val > bound) val = bound; +template inline void BoundGt(double &val, const double bound) { + if (val > bound) + val = bound; } -template -inline void BoundLt(double & val, const double bound) -{ - if (val < bound) val = bound; +template inline void BoundLt(double &val, const double bound) { + if (val < bound) + val = bound; } -template -inline void BoundNZDecimal(T & val, const int mult) -{ +template inline void BoundNZDecimal(T &val, const int mult) { BoundLt(val, std::numeric_limits::min() * mult); } template -inline void Bound(T & val, const double lower, const double upper) -{ +inline void Bound(T &val, const double lower, const double upper) { BoundLt(val, lower); BoundGt(val, upper); } -//Arithmetic mean. -inline double MeanA(const uint v1, const uint v2) -{ - return (v1 + v2) / 2.0; -} -//Geometric mean. -inline double MeanG(const double v1, const double v2) -{ - return sqrt(v1 * v2); -} -//Arithmetic mean. -inline double MeanA(std::vector const& v1, - std::vector const& v2, - const uint ix1, const uint ix2) -{ +// Arithmetic mean. +inline double MeanA(const uint v1, const uint v2) { return (v1 + v2) / 2.0; } +// Geometric mean. +inline double MeanG(const double v1, const double v2) { return sqrt(v1 * v2); } +// Arithmetic mean. +inline double MeanA(std::vector const &v1, + std::vector const &v2, const uint ix1, + const uint ix2) { return (v1[ix1] + v2[ix2]) * 0.5; } -//Arithmetic mean. -inline double MeanA(std::vector const& v1, - std::vector const& v2, - const uint ix1, const uint ix2) -{ -#ifdef MIE_INT_ONLY - return (v1[ix1] + v2[ix2]) / 2; -#else - return ((double)(v1[ix1] + v2[ix2])) / 2.0; -#endif +// Arithmetic mean. +inline double MeanA(std::vector const &v1, std::vector const &v2, + const uint ix1, const uint ix2) { + return ((double)(v1[ix1] + v2[ix2])) * 0.5; } -//Geometric mean. -inline double MeanG(std::vector const& v1, - std::vector const& v2, - const uint ix1, const uint ix2) -{ +// Geometric mean. +inline double MeanG(std::vector const &v1, + std::vector const &v2, const uint ix1, + const uint ix2) { return sqrt(v1[ix1] * v2[ix2]); } -inline double MeanG(std::vector const& v1, - std::vector const& v2, - const uint ix1, const uint ix2) -{ +inline double MeanG(std::vector const &v1, std::vector const &v2, + const uint ix1, const uint ix2) { return sqrt(v1[ix1] * v2[ix2]); } -//return n! -inline double Factorial(const uint n) -{ +// return n! +inline double Factorial(const uint n) { double result = 1.0; - for(uint i = 2; i <= n; i++) { + for (uint i = 2; i <= n; i++) { result *= i; } return result; } -//return (n+count)!/n! -inline double Factorial(const uint n, const uint count) -{ +// return (n+count)!/n! +inline double Factorial(const uint n, const uint count) { double result = 1.0; - for(uint i = 1; i <= count; i++) { + for (uint i = 1; i <= count; i++) { result *= n + i; } return result; } -template -inline Type Sq(const Type v) -{ - return v * v; -} -template -inline Type Cb(const Type v) -{ - return v * v * v; -} -template -inline void Cb(Type & s, Type & c, const Type v) -{ +template inline Type Sq(const Type v) { return v * v; } +template inline Type Cb(const Type v) { return v * v * v; } +template inline void Cb(Type &s, Type &c, const Type v) { s = v * v; c = s * v; } -inline double POW(const double d2, const double d4, const double d6, - uint e) -{ +inline double POW(const double d2, const double d4, const double d6, uint e) { double result = (e & 0x1 ? sqrt(d2) : 1.0); e >>= 1; switch (e) { @@ -228,76 +190,69 @@ inline double POW(const double d2, const double d4, const double d6, return result; } - -//Class to define the function used in Zbrent -class Exp6Fun -{ +// Class to define the function used in Zbrent +class Exp6Fun { public: - Exp6Fun(const double a, const double s) : sigma(s), alpha(a) {} - virtual ~Exp6Fun() {}; - virtual float operator() (float x) = 0; + Exp6Fun(const float a, const float s, const float r = 0.0) + : sigma(s), alpha(a), rmin(r) {} + virtual ~Exp6Fun(){}; + virtual float operator()(float x) = 0; float sigma, alpha, rmin; }; -class RminFun : public Exp6Fun -{ +class RminFun : public Exp6Fun { public: RminFun(double a, double s) : Exp6Fun(a, s) {} - virtual ~RminFun() {}; - virtual float operator() (float x) - { + virtual ~RminFun(){}; + virtual float operator()(float x) { double rep = (6.0 / alpha) * exp(alpha * (1.0 - sigma / x)); double at = pow(x / sigma, 6.0); return (float)(rep - at); } }; -class RmaxFun : public Exp6Fun -{ +class RmaxFun : public Exp6Fun { public: - RmaxFun(double a, double s, double r) : Exp6Fun(a, s) - { - rmin = r; - } - virtual ~RmaxFun() {}; - virtual float operator() (float x) - { + RmaxFun(double a, double s, double r) : Exp6Fun(a, s, r) {} + virtual ~RmaxFun(){}; + virtual float operator()(float x) { double rep = (-1.0 / rmin) * exp(alpha * (1.0 - x / rmin)); double at = pow(rmin / x, 6.0) / x; return (float)(rep + at); } }; -//Using Brent’s method, find the root of a function func known to lie between x1 and x2. -//The root, returned as zbrent, will be refined until its accuracy is tol. -//Brent, R.P. 1973, Algorithms for Minimization without Derivatives (Englewood Cliffs, NJ: Prentice-Hall) -//Forsythe, G.E., Malcolm, M.A., and Moler, C.B. 1977, Computer Methods for Mathematical Computations (Englewood Cliffs, NJ: Prentice-Hall) -inline double Zbrent(Exp6Fun* func, float x1, float x2, float tol) -{ - const int ITMAX = 100; //Maximum allowed number of iterations. - const float EPS = 3.0e-8; //Machine floating-point precision. +// Using Brent’s method, find the root of a function func known to lie between +// x1 and x2. The root, returned as zbrent, will be refined until its accuracy +// is tol. Brent, R.P. 1973, Algorithms for Minimization without Derivatives +// (Englewood Cliffs, NJ: Prentice-Hall) Forsythe, G.E., Malcolm, M.A., and +// Moler, C.B. 1977, Computer Methods for Mathematical Computations (Englewood +// Cliffs, NJ: Prentice-Hall) +inline double Zbrent(Exp6Fun *func, float x1, float x2, float tol) { + const int ITMAX = 100; // Maximum allowed number of iterations. + const float EPS = 3.0e-8; // Machine floating-point precision. int iter; float a = x1, b = x2, c = x2; float d, e, min1, min2; float fa = (*func)(a), fb = (*func)(b); float fc, p, q, r, s, tol1, xm; - if((fa > 0.0 && fb > 0.0) || (fa < 0.0 && fb < 0.0)) { + if ((fa > 0.0 && fb > 0.0) || (fa < 0.0 && fb < 0.0)) { std::cout << "Root must be bracketed in zbrent!\n"; exit(EXIT_FAILURE); } fc = fb; - for(iter = 1; iter <= ITMAX; iter++) { - if((fb > 0.0 && fc > 0.0) || (fb < 0.0 && fc < 0.0)) { - c = a; //Rename a, b, c and adjust bounding interval + for (iter = 1; iter <= ITMAX; iter++) { + if ((fb > 0.0 && fc > 0.0) || (fb < 0.0 && fc < 0.0)) { + c = a; // Rename a, b, c and adjust bounding interval fc = fa; e = d = b - a; } - if(fabs(fc) < fabs(fb)) { + if (fabs(fc) < fabs(fb)) { a = b; b = c; c = a; @@ -306,15 +261,15 @@ inline double Zbrent(Exp6Fun* func, float x1, float x2, float tol) fc = fa; } - tol1 = 2.0 * EPS * fabs(b) + 0.5 * tol; //Convergence check. + tol1 = 2.0 * EPS * fabs(b) + 0.5 * tol; // Convergence check. xm = 0.5 * (c - b); - if(fabs(xm) <= tol1 || fb == 0.0) { + if (fabs(xm) <= tol1 || fb == 0.0) { return (double)b; } - if(fabs(e) >= tol1 && fabs(fa) > fabs(fb)) { - s = fb / fa; //Attempt inverse quadratic interpolation. - if(a == c) { + if (fabs(e) >= tol1 && fabs(fa) > fabs(fb)) { + s = fb / fa; // Attempt inverse quadratic interpolation. + if (a == c) { p = 2.0 * xm * s; q = 1.0 - s; } else { @@ -324,32 +279,32 @@ inline double Zbrent(Exp6Fun* func, float x1, float x2, float tol) q = (q - 1.0) * (r - 1.0) * (s - 1.0); } - if(p > 0.0) { - q = -q; //Check whether in bounds. + if (p > 0.0) { + q = -q; // Check whether in bounds. } p = fabs(p); min1 = 3.0 * xm * q - fabs(tol1 * q); min2 = fabs(e * q); - if(2.0 * p < (min1 < min2 ? min1 : min2)) { - e = d; //Accept interpolation. + if (2.0 * p < (min1 < min2 ? min1 : min2)) { + e = d; // Accept interpolation. d = p / q; } else { - d = xm; //Interpolation failed, use bisection. + d = xm; // Interpolation failed, use bisection. e = d; } } else { - //Bounds decreasing too slowly, use bisection. + // Bounds decreasing too slowly, use bisection. d = xm; e = d; } - a = b; //Move last best guess to a. + a = b; // Move last best guess to a. fa = fb; - if(fabs(d) > tol1) { //Evaluate new trial root. + if (fabs(d) > tol1) { // Evaluate new trial root. b += d; } else { - //b += SIGN(tol1, xm); + // b += SIGN(tol1, xm); b += ((xm) >= 0.0 ? fabs(tol1) : -fabs(tol1)); } @@ -358,9 +313,9 @@ inline double Zbrent(Exp6Fun* func, float x1, float x2, float tol) std::cout << "Maximum number of iterations exceeded in zbrent!\n"; exit(EXIT_FAILURE); - return 0.0; //Never get here. + return 0.0; // Never get here. } -} +} // namespace num #endif /*NUMERIC_LIB_H*/ diff --git a/lib/Random123/array.h b/lib/Random123/array.h index c560c3fee..8076f239c 100644 --- a/lib/Random123/array.h +++ b/lib/Random123/array.h @@ -317,6 +317,10 @@ struct r123array##_N##x##W{ \ CXXOVERLOADS(_N, W, T) +#if defined(__CUDACC__) +/* Disable complaints from CUDA8 and C++ */ +#pragma diag_suppress = code_is_unreachable +#endif _r123array_tpl(1, 32, uint32_t) /* r123array1x32 */ _r123array_tpl(2, 32, uint32_t) /* r123array2x32 */ _r123array_tpl(4, 32, uint32_t) /* r123array4x32 */ @@ -327,6 +331,9 @@ _r123array_tpl(1, 64, uint64_t) /* r123array1x64 */ _r123array_tpl(2, 64, uint64_t) /* r123array2x64 */ _r123array_tpl(4, 64, uint64_t) /* r123array4x64 */ #endif +#if defined(__CUDACC__) +#pragma diag_default = code_is_unreachable +#endif _r123array_tpl(16, 8, uint8_t) /* r123array16x8 for ARSsw, AESsw */ diff --git a/lib/Random123/conventional/Engine.hpp b/lib/Random123/conventional/Engine.hpp index bd2da2e19..bcecd29b7 100644 --- a/lib/Random123/conventional/Engine.hpp +++ b/lib/Random123/conventional/Engine.hpp @@ -116,6 +116,10 @@ struct Engine { v.back() = e.v.back(); fix_invariant(); } +#if __cplusplus >= 201103L + Engine& operator=(const Engine&) = default; + Engine& operator=(Engine&&) = default; +#endif template explicit Engine(SeedSeq &s diff --git a/lib/Random123/features/compilerfeatures.h b/lib/Random123/features/compilerfeatures.h index 2341a7a01..0606dee34 100644 --- a/lib/Random123/features/compilerfeatures.h +++ b/lib/Random123/features/compilerfeatures.h @@ -206,7 +206,7 @@ added to each of the *features.h files, AND to examples/ut_features.cpp. #include "nvccfeatures.h" #elif defined(__ICC) #include "iccfeatures.h" -#elif defined(__xlC__) +#elif defined(__xlC__) || defined(__ibmxl__) #include "xlcfeatures.h" #elif defined(__SUNPRO_C) || defined(__SUNPRO_CC) #include "sunprofeatures.h" diff --git a/lib/Random123/features/gccfeatures.h b/lib/Random123/features/gccfeatures.h index 701f3c667..51c46aa51 100644 --- a/lib/Random123/features/gccfeatures.h +++ b/lib/Random123/features/gccfeatures.h @@ -34,7 +34,7 @@ OF THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. #define R123_GNUC_VERSION (__GNUC__*10000 + __GNUC_MINOR__*100 + __GNUC_PATCHLEVEL__) -#if !defined(__x86_64__) && !defined(__i386__) && !defined(__powerpc__) && !defined(__arm__) && !defined(__aarch64__) +#if !defined(__x86_64__) && !defined(__i386__) && !defined(__powerpc__) && !defined(__arm__) && !defined(__aarch64__) && !defined(__s390x__) # error "This code has only been tested on x86, powerpc and a few arm platforms." #include { /* maybe an unbalanced brace will terminate the compilation */ @@ -44,7 +44,7 @@ OF THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. Please let the authors know of any successes (or failures). */ #endif -#ifdef __powerpc__ +#if defined(__powerpc__) && !defined(__clang__) #include #endif @@ -214,10 +214,6 @@ OF THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. #define R123_USE_MULHILO32_ASM 0 #endif -#ifndef R123_USE_MULHILO64_ASM -#define R123_USE_MULHILO64_ASM 0 -#endif - #ifndef R123_USE_MULHILO64_MSVC_INTRIN #define R123_USE_MULHILO64_MSVC_INTRIN 0 #endif @@ -238,6 +234,32 @@ OF THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. #endif #endif +#ifndef R123_USE_MULHILO64_ASM +/* Shouldn't we use asm for mulhilo64 when the #ifdefs above haven't + chosen something else? Everything about the mulhilo64 + implementation is so fragile and difficult to test that I'm + reluctant to make this change without a compelling reason, but this + seems preferable to just turning off USE_MULHILO64_ASM. + +#define R123_USE_MULHILO64_ASM (R123_USE_ASM_GNU && (!R123_USE_GNU_UINT128) && (!R123_USE_MULHILO64_CUDA_INTRIN) && (!R123_USE_MULHILO64_MULHI_INTRIN) && (!R123_USE_MULHILO64_OPENCL_INTRIN) && (!R123_USE_MULHILO64_MSVC_INTRIN)) +*/ +#define R123_USE_MULHILO64_ASM 0 +#endif + +#if defined(__powerpc__) && defined(__clang__) +#ifdef __powerpc64__ +static inline unsigned long long __mulhdu(unsigned long long a, unsigned long long b) { + __uint128_t c = (__uint128_t) a * (__uint128_t) b; + return c >> 64; +} +#endif + +static inline unsigned int __mulhwu(unsigned int a, unsigned int b) { + unsigned long long c = (unsigned long long) a * (unsigned long long) b; + return c >> 32; +} +#endif + #ifndef R123_MULHILO64_MULHI_INTRIN #define R123_MULHILO64_MULHI_INTRIN __mulhdu #endif diff --git a/lib/Random123/features/msvcfeatures.h b/lib/Random123/features/msvcfeatures.h index 9eb952091..bf5aa1569 100644 --- a/lib/Random123/features/msvcfeatures.h +++ b/lib/Random123/features/msvcfeatures.h @@ -93,7 +93,7 @@ OF THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. #endif #ifndef R123_USE_SSE4_2 -#if defined(_M_X64) +#if defined(_M_X64) || _MSC_VER > 1899 #define R123_USE_SSE4_2 1 #else #define R123_USE_SSE4_2 0 @@ -101,7 +101,7 @@ OF THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. #endif #ifndef R123_USE_SSE4_1 -#if defined(_M_X64) +#if defined(_M_X64) || _MSC_VER > 1899 #define R123_USE_SSE4_1 1 #else #define R123_USE_SSE4_1 0 diff --git a/lib/Random123/features/nvccfeatures.h b/lib/Random123/features/nvccfeatures.h index 9524bcd6b..e1ddbcb6e 100644 --- a/lib/Random123/features/nvccfeatures.h +++ b/lib/Random123/features/nvccfeatures.h @@ -76,12 +76,18 @@ OF THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. #endif #else // ! __CUDA_ARCH__ -// If we're using nvcc not compiling for the CUDA architecture, -// then we must be compiling for the host. In that case, + +// If we're using nvcc, but not compiling for the CUDA architecture, +// then we must be compiling for the host. But host-compilation might +// use gcc, msvc, or xlc. This #else/#endif used to be higher up, +// mistakenly turning off all kinds of things the host that are really +// problematic only in device code. It's not clear that we need to do +// anything special for host-code that we wouldn't otherwise do in +// xlcfeatures, gccfeatures or msvcfeatures. But if we do, this is +// the place to do it. // tell the philox code to use the mulhilo64 asm because // nvcc doesn't grok uint128_t. #ifndef R123_USE_MULHILO64_ASM -//#define R123_USE_MULHILO64_ASM 1 #if defined(__GNUC__) #define R123_USE_MULHILO64_ASM 1 #elif defined(_MSC_FULL_VER) @@ -121,7 +127,9 @@ OF THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. #define R123_ULONG_LONG unsigned long long #endif -#if defined(__GNUC__) +#if defined(__xlC__) || defined(__ibmxl__) +#include "xlcfeatures.h" +#elif defined(__GNUC__) #include "gccfeatures.h" #elif defined(_MSC_FULL_VER) #include "msvcfeatures.h" diff --git a/lib/Random123/features/pgccfeatures.h b/lib/Random123/features/pgccfeatures.h index 18ace1353..560bd93eb 100644 --- a/lib/Random123/features/pgccfeatures.h +++ b/lib/Random123/features/pgccfeatures.h @@ -1,3 +1,4 @@ +/* This derivative file contributed via email by Gabriel Rockefeller on 8/5/2013 */ /* Copyright 2010-2011, D. E. Shaw Research. All rights reserved. diff --git a/lib/Random123/features/sse.h b/lib/Random123/features/sse.h index c2dda43e1..0efcf4969 100644 --- a/lib/Random123/features/sse.h +++ b/lib/Random123/features/sse.h @@ -90,7 +90,7 @@ R123_STATIC_INLINE int haveAESNI(){ // R123_USE_feature tests for each of these in each of the // compilerfeatures.h files we just keep the complexity localized // to here... -#if (defined(__ICC) && __ICC<1210) || (defined(_MSC_VER) && !defined(_WIN64)) +#if (defined(__ICC) && __ICC<1210) || (defined(_MSC_VER) && !defined(_WIN64) && _MSC_VER < 1900) /* Is there an intrinsic to assemble an __m128i from two 64-bit words? If not, use the 4x32-bit intrisic instead. N.B. It looks like Intel added _mm_set_epi64x to icc version 12.1 in Jan 2012. @@ -194,7 +194,7 @@ R123_STATIC_INLINE r123m128i& operator++(r123m128i& v){ // The low two bits of mask are 11 iff the low 64 bits of // c are zero. if( R123_BUILTIN_EXPECT((mask&0x3) == 0x3, 0) ){ - __m128i onezero = _mm_set_epi64x((uint64_t)1,(uint64_t)0); + __m128i onezero = _mm_set_epi64x(1,0); c = _mm_add_epi64(c, onezero); } #endif @@ -209,7 +209,7 @@ R123_STATIC_INLINE r123m128i& operator+=(r123m128i& lhs, R123_ULONG_LONG n){ int64_t lo64 = _mm_extract_lo64(c); if((uint64_t)lo64 < n) - c = _mm_add_epi64(c, _mm_set_epi64x((uint64_t)1, (uint64_t)0)); + c = _mm_add_epi64(c, _mm_set_epi64x(R123_64BIT(1),R123_64BIT(0))); lhs.m = c; return lhs; } diff --git a/lib/Random123/features/xlcfeatures.h b/lib/Random123/features/xlcfeatures.h index ccb98ee55..308b599b1 100644 --- a/lib/Random123/features/xlcfeatures.h +++ b/lib/Random123/features/xlcfeatures.h @@ -1,3 +1,4 @@ +/* This derivative file contributed via email by Gabriel Rockefeller on 8/5/2013 */ /* Copyright 2010-2011, D. E. Shaw Research. All rights reserved. diff --git a/lib/Random123/threefry.h b/lib/Random123/threefry.h index 390ceffe6..6cff11dd8 100644 --- a/lib/Random123/threefry.h +++ b/lib/Random123/threefry.h @@ -200,94 +200,92 @@ R123_CUDA_DEVICE R123_STATIC_INLINE threefry2x##W##_key_t threefry2x##W##keyinit R123_CUDA_DEVICE R123_STATIC_INLINE R123_FORCE_INLINE(threefry2x##W##_ctr_t threefry2x##W##_R(unsigned int Nrounds, threefry2x##W##_ctr_t in, threefry2x##W##_key_t k)); \ R123_CUDA_DEVICE R123_STATIC_INLINE \ threefry2x##W##_ctr_t threefry2x##W##_R(unsigned int Nrounds, threefry2x##W##_ctr_t in, threefry2x##W##_key_t k){ \ - threefry2x##W##_ctr_t X; \ - uint##W##_t ks[2+1]; \ - int i; /* avoid size_t to avoid need for stddef.h */ \ + uint##W##_t X0,X1; \ + uint##W##_t ks0, ks1, ks2; \ R123_ASSERT(Nrounds<=32); \ - ks[2] = SKEIN_KS_PARITY##W; \ - for (i=0;i < 2; i++) \ - { \ - ks[i] = k.v[i]; \ - X.v[i] = in.v[i]; \ - ks[2] ^= k.v[i]; \ - } \ + ks2 = SKEIN_KS_PARITY##W; \ + ks0 = k.v[0]; \ + X0 = in.v[0] + ks0; \ + ks2 ^= ks0; \ +\ + ks1 = k.v[1]; \ + X1 = in.v[1] + ks1; \ + ks2 ^= ks1; \ \ - /* Insert initial key before round 0 */ \ - X.v[0] += ks[0]; X.v[1] += ks[1]; \ - \ - if(Nrounds>0){ X.v[0] += X.v[1]; X.v[1] = RotL_##W(X.v[1],R_##W##x2_0_0); X.v[1] ^= X.v[0]; } \ - if(Nrounds>1){ X.v[0] += X.v[1]; X.v[1] = RotL_##W(X.v[1],R_##W##x2_1_0); X.v[1] ^= X.v[0]; } \ - if(Nrounds>2){ X.v[0] += X.v[1]; X.v[1] = RotL_##W(X.v[1],R_##W##x2_2_0); X.v[1] ^= X.v[0]; } \ - if(Nrounds>3){ X.v[0] += X.v[1]; X.v[1] = RotL_##W(X.v[1],R_##W##x2_3_0); X.v[1] ^= X.v[0]; } \ + if(Nrounds>0){ X0 += X1; X1 = RotL_##W(X1,R_##W##x2_0_0); X1 ^= X0; } \ + if(Nrounds>1){ X0 += X1; X1 = RotL_##W(X1,R_##W##x2_1_0); X1 ^= X0; } \ + if(Nrounds>2){ X0 += X1; X1 = RotL_##W(X1,R_##W##x2_2_0); X1 ^= X0; } \ + if(Nrounds>3){ X0 += X1; X1 = RotL_##W(X1,R_##W##x2_3_0); X1 ^= X0; } \ if(Nrounds>3){ \ /* InjectKey(r=1) */ \ - X.v[0] += ks[1]; X.v[1] += ks[2]; \ - X.v[1] += 1; /* X.v[2-1] += r */ \ + X0 += ks1; X1 += ks2; \ + X1 += 1; /* X.v[2-1] += r */ \ } \ - if(Nrounds>4){ X.v[0] += X.v[1]; X.v[1] = RotL_##W(X.v[1],R_##W##x2_4_0); X.v[1] ^= X.v[0]; } \ - if(Nrounds>5){ X.v[0] += X.v[1]; X.v[1] = RotL_##W(X.v[1],R_##W##x2_5_0); X.v[1] ^= X.v[0]; } \ - if(Nrounds>6){ X.v[0] += X.v[1]; X.v[1] = RotL_##W(X.v[1],R_##W##x2_6_0); X.v[1] ^= X.v[0]; } \ - if(Nrounds>7){ X.v[0] += X.v[1]; X.v[1] = RotL_##W(X.v[1],R_##W##x2_7_0); X.v[1] ^= X.v[0]; } \ + if(Nrounds>4){ X0 += X1; X1 = RotL_##W(X1,R_##W##x2_4_0); X1 ^= X0; } \ + if(Nrounds>5){ X0 += X1; X1 = RotL_##W(X1,R_##W##x2_5_0); X1 ^= X0; } \ + if(Nrounds>6){ X0 += X1; X1 = RotL_##W(X1,R_##W##x2_6_0); X1 ^= X0; } \ + if(Nrounds>7){ X0 += X1; X1 = RotL_##W(X1,R_##W##x2_7_0); X1 ^= X0; } \ if(Nrounds>7){ \ /* InjectKey(r=2) */ \ - X.v[0] += ks[2]; X.v[1] += ks[0]; \ - X.v[1] += 2; \ + X0 += ks2; X1 += ks0; \ + X1 += 2; \ } \ - if(Nrounds>8){ X.v[0] += X.v[1]; X.v[1] = RotL_##W(X.v[1],R_##W##x2_0_0); X.v[1] ^= X.v[0]; } \ - if(Nrounds>9){ X.v[0] += X.v[1]; X.v[1] = RotL_##W(X.v[1],R_##W##x2_1_0); X.v[1] ^= X.v[0]; } \ - if(Nrounds>10){ X.v[0] += X.v[1]; X.v[1] = RotL_##W(X.v[1],R_##W##x2_2_0); X.v[1] ^= X.v[0]; } \ - if(Nrounds>11){ X.v[0] += X.v[1]; X.v[1] = RotL_##W(X.v[1],R_##W##x2_3_0); X.v[1] ^= X.v[0]; } \ + if(Nrounds>8){ X0 += X1; X1 = RotL_##W(X1,R_##W##x2_0_0); X1 ^= X0; } \ + if(Nrounds>9){ X0 += X1; X1 = RotL_##W(X1,R_##W##x2_1_0); X1 ^= X0; } \ + if(Nrounds>10){ X0 += X1; X1 = RotL_##W(X1,R_##W##x2_2_0); X1 ^= X0; } \ + if(Nrounds>11){ X0 += X1; X1 = RotL_##W(X1,R_##W##x2_3_0); X1 ^= X0; } \ if(Nrounds>11){ \ /* InjectKey(r=3) */ \ - X.v[0] += ks[0]; X.v[1] += ks[1]; \ - X.v[1] += 3; \ + X0 += ks0; X1 += ks1; \ + X1 += 3; \ } \ - if(Nrounds>12){ X.v[0] += X.v[1]; X.v[1] = RotL_##W(X.v[1],R_##W##x2_4_0); X.v[1] ^= X.v[0]; } \ - if(Nrounds>13){ X.v[0] += X.v[1]; X.v[1] = RotL_##W(X.v[1],R_##W##x2_5_0); X.v[1] ^= X.v[0]; } \ - if(Nrounds>14){ X.v[0] += X.v[1]; X.v[1] = RotL_##W(X.v[1],R_##W##x2_6_0); X.v[1] ^= X.v[0]; } \ - if(Nrounds>15){ X.v[0] += X.v[1]; X.v[1] = RotL_##W(X.v[1],R_##W##x2_7_0); X.v[1] ^= X.v[0]; } \ + if(Nrounds>12){ X0 += X1; X1 = RotL_##W(X1,R_##W##x2_4_0); X1 ^= X0; } \ + if(Nrounds>13){ X0 += X1; X1 = RotL_##W(X1,R_##W##x2_5_0); X1 ^= X0; } \ + if(Nrounds>14){ X0 += X1; X1 = RotL_##W(X1,R_##W##x2_6_0); X1 ^= X0; } \ + if(Nrounds>15){ X0 += X1; X1 = RotL_##W(X1,R_##W##x2_7_0); X1 ^= X0; } \ if(Nrounds>15){ \ /* InjectKey(r=4) */ \ - X.v[0] += ks[1]; X.v[1] += ks[2]; \ - X.v[1] += 4; \ + X0 += ks1; X1 += ks2; \ + X1 += 4; \ } \ - if(Nrounds>16){ X.v[0] += X.v[1]; X.v[1] = RotL_##W(X.v[1],R_##W##x2_0_0); X.v[1] ^= X.v[0]; } \ - if(Nrounds>17){ X.v[0] += X.v[1]; X.v[1] = RotL_##W(X.v[1],R_##W##x2_1_0); X.v[1] ^= X.v[0]; } \ - if(Nrounds>18){ X.v[0] += X.v[1]; X.v[1] = RotL_##W(X.v[1],R_##W##x2_2_0); X.v[1] ^= X.v[0]; } \ - if(Nrounds>19){ X.v[0] += X.v[1]; X.v[1] = RotL_##W(X.v[1],R_##W##x2_3_0); X.v[1] ^= X.v[0]; } \ + if(Nrounds>16){ X0 += X1; X1 = RotL_##W(X1,R_##W##x2_0_0); X1 ^= X0; } \ + if(Nrounds>17){ X0 += X1; X1 = RotL_##W(X1,R_##W##x2_1_0); X1 ^= X0; } \ + if(Nrounds>18){ X0 += X1; X1 = RotL_##W(X1,R_##W##x2_2_0); X1 ^= X0; } \ + if(Nrounds>19){ X0 += X1; X1 = RotL_##W(X1,R_##W##x2_3_0); X1 ^= X0; } \ if(Nrounds>19){ \ /* InjectKey(r=5) */ \ - X.v[0] += ks[2]; X.v[1] += ks[0]; \ - X.v[1] += 5; \ + X0 += ks2; X1 += ks0; \ + X1 += 5; \ } \ - if(Nrounds>20){ X.v[0] += X.v[1]; X.v[1] = RotL_##W(X.v[1],R_##W##x2_4_0); X.v[1] ^= X.v[0]; } \ - if(Nrounds>21){ X.v[0] += X.v[1]; X.v[1] = RotL_##W(X.v[1],R_##W##x2_5_0); X.v[1] ^= X.v[0]; } \ - if(Nrounds>22){ X.v[0] += X.v[1]; X.v[1] = RotL_##W(X.v[1],R_##W##x2_6_0); X.v[1] ^= X.v[0]; } \ - if(Nrounds>23){ X.v[0] += X.v[1]; X.v[1] = RotL_##W(X.v[1],R_##W##x2_7_0); X.v[1] ^= X.v[0]; } \ + if(Nrounds>20){ X0 += X1; X1 = RotL_##W(X1,R_##W##x2_4_0); X1 ^= X0; } \ + if(Nrounds>21){ X0 += X1; X1 = RotL_##W(X1,R_##W##x2_5_0); X1 ^= X0; } \ + if(Nrounds>22){ X0 += X1; X1 = RotL_##W(X1,R_##W##x2_6_0); X1 ^= X0; } \ + if(Nrounds>23){ X0 += X1; X1 = RotL_##W(X1,R_##W##x2_7_0); X1 ^= X0; } \ if(Nrounds>23){ \ /* InjectKey(r=6) */ \ - X.v[0] += ks[0]; X.v[1] += ks[1]; \ - X.v[1] += 6; \ + X0 += ks0; X1 += ks1; \ + X1 += 6; \ } \ - if(Nrounds>24){ X.v[0] += X.v[1]; X.v[1] = RotL_##W(X.v[1],R_##W##x2_0_0); X.v[1] ^= X.v[0]; } \ - if(Nrounds>25){ X.v[0] += X.v[1]; X.v[1] = RotL_##W(X.v[1],R_##W##x2_1_0); X.v[1] ^= X.v[0]; } \ - if(Nrounds>26){ X.v[0] += X.v[1]; X.v[1] = RotL_##W(X.v[1],R_##W##x2_2_0); X.v[1] ^= X.v[0]; } \ - if(Nrounds>27){ X.v[0] += X.v[1]; X.v[1] = RotL_##W(X.v[1],R_##W##x2_3_0); X.v[1] ^= X.v[0]; } \ + if(Nrounds>24){ X0 += X1; X1 = RotL_##W(X1,R_##W##x2_0_0); X1 ^= X0; } \ + if(Nrounds>25){ X0 += X1; X1 = RotL_##W(X1,R_##W##x2_1_0); X1 ^= X0; } \ + if(Nrounds>26){ X0 += X1; X1 = RotL_##W(X1,R_##W##x2_2_0); X1 ^= X0; } \ + if(Nrounds>27){ X0 += X1; X1 = RotL_##W(X1,R_##W##x2_3_0); X1 ^= X0; } \ if(Nrounds>27){ \ /* InjectKey(r=7) */ \ - X.v[0] += ks[1]; X.v[1] += ks[2]; \ - X.v[1] += 7; \ + X0 += ks1; X1 += ks2; \ + X1 += 7; \ } \ - if(Nrounds>28){ X.v[0] += X.v[1]; X.v[1] = RotL_##W(X.v[1],R_##W##x2_4_0); X.v[1] ^= X.v[0]; } \ - if(Nrounds>29){ X.v[0] += X.v[1]; X.v[1] = RotL_##W(X.v[1],R_##W##x2_5_0); X.v[1] ^= X.v[0]; } \ - if(Nrounds>30){ X.v[0] += X.v[1]; X.v[1] = RotL_##W(X.v[1],R_##W##x2_6_0); X.v[1] ^= X.v[0]; } \ - if(Nrounds>31){ X.v[0] += X.v[1]; X.v[1] = RotL_##W(X.v[1],R_##W##x2_7_0); X.v[1] ^= X.v[0]; } \ + if(Nrounds>28){ X0 += X1; X1 = RotL_##W(X1,R_##W##x2_4_0); X1 ^= X0; } \ + if(Nrounds>29){ X0 += X1; X1 = RotL_##W(X1,R_##W##x2_5_0); X1 ^= X0; } \ + if(Nrounds>30){ X0 += X1; X1 = RotL_##W(X1,R_##W##x2_6_0); X1 ^= X0; } \ + if(Nrounds>31){ X0 += X1; X1 = RotL_##W(X1,R_##W##x2_7_0); X1 ^= X0; } \ if(Nrounds>31){ \ /* InjectKey(r=8) */ \ - X.v[0] += ks[2]; X.v[1] += ks[0]; \ - X.v[1] += 8; \ + X0 += ks2; X1 += ks0; \ + X1 += 8; \ } \ - return X; \ + threefry2x##W##_ctr_t ret={{X0, X1}}; \ + return ret; \ } \ /** @ingroup ThreefryNxW */ \ enum r123_enum_threefry2x##W { threefry2x##W##_rounds = THREEFRY2x##W##_DEFAULT_ROUNDS }; \ @@ -306,418 +304,424 @@ R123_CUDA_DEVICE R123_STATIC_INLINE threefry4x##W##_key_t threefry4x##W##keyinit R123_CUDA_DEVICE R123_STATIC_INLINE R123_FORCE_INLINE(threefry4x##W##_ctr_t threefry4x##W##_R(unsigned int Nrounds, threefry4x##W##_ctr_t in, threefry4x##W##_key_t k)); \ R123_CUDA_DEVICE R123_STATIC_INLINE \ threefry4x##W##_ctr_t threefry4x##W##_R(unsigned int Nrounds, threefry4x##W##_ctr_t in, threefry4x##W##_key_t k){ \ - threefry4x##W##_ctr_t X; \ - uint##W##_t ks[4+1]; \ - int i; /* avoid size_t to avoid need for stddef.h */ \ + uint##W##_t X0, X1, X2, X3; \ + uint##W##_t ks0, ks1, ks2, ks3, ks4; \ R123_ASSERT(Nrounds<=72); \ - ks[4] = SKEIN_KS_PARITY##W; \ - for (i=0;i < 4; i++) \ - { \ - ks[i] = k.v[i]; \ - X.v[i] = in.v[i]; \ - ks[4] ^= k.v[i]; \ - } \ - \ - /* Insert initial key before round 0 */ \ - X.v[0] += ks[0]; X.v[1] += ks[1]; X.v[2] += ks[2]; X.v[3] += ks[3]; \ + ks4 = SKEIN_KS_PARITY##W; \ + ks0 = k.v[0]; \ + X0 = in.v[0] + ks0; \ + ks4 ^= ks0; \ + \ + ks1 = k.v[1]; \ + X1 = in.v[1] + ks1; \ + ks4 ^= ks1; \ + \ + ks2 = k.v[2]; \ + X2 = in.v[2] + ks2; \ + ks4 ^= ks2; \ + \ + ks3 = k.v[3]; \ + X3 = in.v[3] + ks3; \ + ks4 ^= ks3; \ \ if(Nrounds>0){ \ - X.v[0] += X.v[1]; X.v[1] = RotL_##W(X.v[1],R_##W##x4_0_0); X.v[1] ^= X.v[0]; \ - X.v[2] += X.v[3]; X.v[3] = RotL_##W(X.v[3],R_##W##x4_0_1); X.v[3] ^= X.v[2]; \ + X0 += X1; X1 = RotL_##W(X1,R_##W##x4_0_0); X1 ^= X0; \ + X2 += X3; X3 = RotL_##W(X3,R_##W##x4_0_1); X3 ^= X2; \ } \ if(Nrounds>1){ \ - X.v[0] += X.v[3]; X.v[3] = RotL_##W(X.v[3],R_##W##x4_1_0); X.v[3] ^= X.v[0]; \ - X.v[2] += X.v[1]; X.v[1] = RotL_##W(X.v[1],R_##W##x4_1_1); X.v[1] ^= X.v[2]; \ + X0 += X3; X3 = RotL_##W(X3,R_##W##x4_1_0); X3 ^= X0; \ + X2 += X1; X1 = RotL_##W(X1,R_##W##x4_1_1); X1 ^= X2; \ } \ if(Nrounds>2){ \ - X.v[0] += X.v[1]; X.v[1] = RotL_##W(X.v[1],R_##W##x4_2_0); X.v[1] ^= X.v[0]; \ - X.v[2] += X.v[3]; X.v[3] = RotL_##W(X.v[3],R_##W##x4_2_1); X.v[3] ^= X.v[2]; \ + X0 += X1; X1 = RotL_##W(X1,R_##W##x4_2_0); X1 ^= X0; \ + X2 += X3; X3 = RotL_##W(X3,R_##W##x4_2_1); X3 ^= X2; \ } \ if(Nrounds>3){ \ - X.v[0] += X.v[3]; X.v[3] = RotL_##W(X.v[3],R_##W##x4_3_0); X.v[3] ^= X.v[0]; \ - X.v[2] += X.v[1]; X.v[1] = RotL_##W(X.v[1],R_##W##x4_3_1); X.v[1] ^= X.v[2]; \ + X0 += X3; X3 = RotL_##W(X3,R_##W##x4_3_0); X3 ^= X0; \ + X2 += X1; X1 = RotL_##W(X1,R_##W##x4_3_1); X1 ^= X2; \ } \ if(Nrounds>3){ \ /* InjectKey(r=1) */ \ - X.v[0] += ks[1]; X.v[1] += ks[2]; X.v[2] += ks[3]; X.v[3] += ks[4]; \ - X.v[4-1] += 1; /* X.v[WCNT4-1] += r */ \ + X0 += ks1; X1 += ks2; X2 += ks3; X3 += ks4; \ + X3 += 1; /* XWCNT4-1 += r */ \ } \ \ if(Nrounds>4){ \ - X.v[0] += X.v[1]; X.v[1] = RotL_##W(X.v[1],R_##W##x4_4_0); X.v[1] ^= X.v[0]; \ - X.v[2] += X.v[3]; X.v[3] = RotL_##W(X.v[3],R_##W##x4_4_1); X.v[3] ^= X.v[2]; \ + X0 += X1; X1 = RotL_##W(X1,R_##W##x4_4_0); X1 ^= X0; \ + X2 += X3; X3 = RotL_##W(X3,R_##W##x4_4_1); X3 ^= X2; \ } \ if(Nrounds>5){ \ - X.v[0] += X.v[3]; X.v[3] = RotL_##W(X.v[3],R_##W##x4_5_0); X.v[3] ^= X.v[0]; \ - X.v[2] += X.v[1]; X.v[1] = RotL_##W(X.v[1],R_##W##x4_5_1); X.v[1] ^= X.v[2]; \ + X0 += X3; X3 = RotL_##W(X3,R_##W##x4_5_0); X3 ^= X0; \ + X2 += X1; X1 = RotL_##W(X1,R_##W##x4_5_1); X1 ^= X2; \ } \ if(Nrounds>6){ \ - X.v[0] += X.v[1]; X.v[1] = RotL_##W(X.v[1],R_##W##x4_6_0); X.v[1] ^= X.v[0]; \ - X.v[2] += X.v[3]; X.v[3] = RotL_##W(X.v[3],R_##W##x4_6_1); X.v[3] ^= X.v[2]; \ + X0 += X1; X1 = RotL_##W(X1,R_##W##x4_6_0); X1 ^= X0; \ + X2 += X3; X3 = RotL_##W(X3,R_##W##x4_6_1); X3 ^= X2; \ } \ if(Nrounds>7){ \ - X.v[0] += X.v[3]; X.v[3] = RotL_##W(X.v[3],R_##W##x4_7_0); X.v[3] ^= X.v[0]; \ - X.v[2] += X.v[1]; X.v[1] = RotL_##W(X.v[1],R_##W##x4_7_1); X.v[1] ^= X.v[2]; \ + X0 += X3; X3 = RotL_##W(X3,R_##W##x4_7_0); X3 ^= X0; \ + X2 += X1; X1 = RotL_##W(X1,R_##W##x4_7_1); X1 ^= X2; \ } \ if(Nrounds>7){ \ /* InjectKey(r=2) */ \ - X.v[0] += ks[2]; X.v[1] += ks[3]; X.v[2] += ks[4]; X.v[3] += ks[0]; \ - X.v[4-1] += 2; /* X.v[WCNT4-1] += r */ \ + X0 += ks2; X1 += ks3; X2 += ks4; X3 += ks0; \ + X3 += 2; /* XWCNT4-1 += r */ \ } \ \ if(Nrounds>8){ \ - X.v[0] += X.v[1]; X.v[1] = RotL_##W(X.v[1],R_##W##x4_0_0); X.v[1] ^= X.v[0]; \ - X.v[2] += X.v[3]; X.v[3] = RotL_##W(X.v[3],R_##W##x4_0_1); X.v[3] ^= X.v[2]; \ + X0 += X1; X1 = RotL_##W(X1,R_##W##x4_0_0); X1 ^= X0; \ + X2 += X3; X3 = RotL_##W(X3,R_##W##x4_0_1); X3 ^= X2; \ } \ if(Nrounds>9){ \ - X.v[0] += X.v[3]; X.v[3] = RotL_##W(X.v[3],R_##W##x4_1_0); X.v[3] ^= X.v[0]; \ - X.v[2] += X.v[1]; X.v[1] = RotL_##W(X.v[1],R_##W##x4_1_1); X.v[1] ^= X.v[2]; \ + X0 += X3; X3 = RotL_##W(X3,R_##W##x4_1_0); X3 ^= X0; \ + X2 += X1; X1 = RotL_##W(X1,R_##W##x4_1_1); X1 ^= X2; \ } \ if(Nrounds>10){ \ - X.v[0] += X.v[1]; X.v[1] = RotL_##W(X.v[1],R_##W##x4_2_0); X.v[1] ^= X.v[0]; \ - X.v[2] += X.v[3]; X.v[3] = RotL_##W(X.v[3],R_##W##x4_2_1); X.v[3] ^= X.v[2]; \ + X0 += X1; X1 = RotL_##W(X1,R_##W##x4_2_0); X1 ^= X0; \ + X2 += X3; X3 = RotL_##W(X3,R_##W##x4_2_1); X3 ^= X2; \ } \ if(Nrounds>11){ \ - X.v[0] += X.v[3]; X.v[3] = RotL_##W(X.v[3],R_##W##x4_3_0); X.v[3] ^= X.v[0]; \ - X.v[2] += X.v[1]; X.v[1] = RotL_##W(X.v[1],R_##W##x4_3_1); X.v[1] ^= X.v[2]; \ + X0 += X3; X3 = RotL_##W(X3,R_##W##x4_3_0); X3 ^= X0; \ + X2 += X1; X1 = RotL_##W(X1,R_##W##x4_3_1); X1 ^= X2; \ } \ if(Nrounds>11){ \ /* InjectKey(r=3) */ \ - X.v[0] += ks[3]; X.v[1] += ks[4]; X.v[2] += ks[0]; X.v[3] += ks[1]; \ - X.v[4-1] += 3; /* X.v[WCNT4-1] += r */ \ + X0 += ks3; X1 += ks4; X2 += ks0; X3 += ks1; \ + X3 += 3; /* XWCNT4-1 += r */ \ } \ \ if(Nrounds>12){ \ - X.v[0] += X.v[1]; X.v[1] = RotL_##W(X.v[1],R_##W##x4_4_0); X.v[1] ^= X.v[0]; \ - X.v[2] += X.v[3]; X.v[3] = RotL_##W(X.v[3],R_##W##x4_4_1); X.v[3] ^= X.v[2]; \ + X0 += X1; X1 = RotL_##W(X1,R_##W##x4_4_0); X1 ^= X0; \ + X2 += X3; X3 = RotL_##W(X3,R_##W##x4_4_1); X3 ^= X2; \ } \ if(Nrounds>13){ \ - X.v[0] += X.v[3]; X.v[3] = RotL_##W(X.v[3],R_##W##x4_5_0); X.v[3] ^= X.v[0]; \ - X.v[2] += X.v[1]; X.v[1] = RotL_##W(X.v[1],R_##W##x4_5_1); X.v[1] ^= X.v[2]; \ + X0 += X3; X3 = RotL_##W(X3,R_##W##x4_5_0); X3 ^= X0; \ + X2 += X1; X1 = RotL_##W(X1,R_##W##x4_5_1); X1 ^= X2; \ } \ if(Nrounds>14){ \ - X.v[0] += X.v[1]; X.v[1] = RotL_##W(X.v[1],R_##W##x4_6_0); X.v[1] ^= X.v[0]; \ - X.v[2] += X.v[3]; X.v[3] = RotL_##W(X.v[3],R_##W##x4_6_1); X.v[3] ^= X.v[2]; \ + X0 += X1; X1 = RotL_##W(X1,R_##W##x4_6_0); X1 ^= X0; \ + X2 += X3; X3 = RotL_##W(X3,R_##W##x4_6_1); X3 ^= X2; \ } \ if(Nrounds>15){ \ - X.v[0] += X.v[3]; X.v[3] = RotL_##W(X.v[3],R_##W##x4_7_0); X.v[3] ^= X.v[0]; \ - X.v[2] += X.v[1]; X.v[1] = RotL_##W(X.v[1],R_##W##x4_7_1); X.v[1] ^= X.v[2]; \ + X0 += X3; X3 = RotL_##W(X3,R_##W##x4_7_0); X3 ^= X0; \ + X2 += X1; X1 = RotL_##W(X1,R_##W##x4_7_1); X1 ^= X2; \ } \ if(Nrounds>15){ \ /* InjectKey(r=1) */ \ - X.v[0] += ks[4]; X.v[1] += ks[0]; X.v[2] += ks[1]; X.v[3] += ks[2]; \ - X.v[4-1] += 4; /* X.v[WCNT4-1] += r */ \ + X0 += ks4; X1 += ks0; X2 += ks1; X3 += ks2; \ + X3 += 4; /* XWCNT4-1 += r */ \ } \ \ if(Nrounds>16){ \ - X.v[0] += X.v[1]; X.v[1] = RotL_##W(X.v[1],R_##W##x4_0_0); X.v[1] ^= X.v[0]; \ - X.v[2] += X.v[3]; X.v[3] = RotL_##W(X.v[3],R_##W##x4_0_1); X.v[3] ^= X.v[2]; \ + X0 += X1; X1 = RotL_##W(X1,R_##W##x4_0_0); X1 ^= X0; \ + X2 += X3; X3 = RotL_##W(X3,R_##W##x4_0_1); X3 ^= X2; \ } \ if(Nrounds>17){ \ - X.v[0] += X.v[3]; X.v[3] = RotL_##W(X.v[3],R_##W##x4_1_0); X.v[3] ^= X.v[0]; \ - X.v[2] += X.v[1]; X.v[1] = RotL_##W(X.v[1],R_##W##x4_1_1); X.v[1] ^= X.v[2]; \ + X0 += X3; X3 = RotL_##W(X3,R_##W##x4_1_0); X3 ^= X0; \ + X2 += X1; X1 = RotL_##W(X1,R_##W##x4_1_1); X1 ^= X2; \ } \ if(Nrounds>18){ \ - X.v[0] += X.v[1]; X.v[1] = RotL_##W(X.v[1],R_##W##x4_2_0); X.v[1] ^= X.v[0]; \ - X.v[2] += X.v[3]; X.v[3] = RotL_##W(X.v[3],R_##W##x4_2_1); X.v[3] ^= X.v[2]; \ + X0 += X1; X1 = RotL_##W(X1,R_##W##x4_2_0); X1 ^= X0; \ + X2 += X3; X3 = RotL_##W(X3,R_##W##x4_2_1); X3 ^= X2; \ } \ if(Nrounds>19){ \ - X.v[0] += X.v[3]; X.v[3] = RotL_##W(X.v[3],R_##W##x4_3_0); X.v[3] ^= X.v[0]; \ - X.v[2] += X.v[1]; X.v[1] = RotL_##W(X.v[1],R_##W##x4_3_1); X.v[1] ^= X.v[2]; \ + X0 += X3; X3 = RotL_##W(X3,R_##W##x4_3_0); X3 ^= X0; \ + X2 += X1; X1 = RotL_##W(X1,R_##W##x4_3_1); X1 ^= X2; \ } \ if(Nrounds>19){ \ /* InjectKey(r=1) */ \ - X.v[0] += ks[0]; X.v[1] += ks[1]; X.v[2] += ks[2]; X.v[3] += ks[3]; \ - X.v[4-1] += 5; /* X.v[WCNT4-1] += r */ \ + X0 += ks0; X1 += ks1; X2 += ks2; X3 += ks3; \ + X3 += 5; /* XWCNT4-1 += r */ \ } \ \ if(Nrounds>20){ \ - X.v[0] += X.v[1]; X.v[1] = RotL_##W(X.v[1],R_##W##x4_4_0); X.v[1] ^= X.v[0]; \ - X.v[2] += X.v[3]; X.v[3] = RotL_##W(X.v[3],R_##W##x4_4_1); X.v[3] ^= X.v[2]; \ + X0 += X1; X1 = RotL_##W(X1,R_##W##x4_4_0); X1 ^= X0; \ + X2 += X3; X3 = RotL_##W(X3,R_##W##x4_4_1); X3 ^= X2; \ } \ if(Nrounds>21){ \ - X.v[0] += X.v[3]; X.v[3] = RotL_##W(X.v[3],R_##W##x4_5_0); X.v[3] ^= X.v[0]; \ - X.v[2] += X.v[1]; X.v[1] = RotL_##W(X.v[1],R_##W##x4_5_1); X.v[1] ^= X.v[2]; \ + X0 += X3; X3 = RotL_##W(X3,R_##W##x4_5_0); X3 ^= X0; \ + X2 += X1; X1 = RotL_##W(X1,R_##W##x4_5_1); X1 ^= X2; \ } \ if(Nrounds>22){ \ - X.v[0] += X.v[1]; X.v[1] = RotL_##W(X.v[1],R_##W##x4_6_0); X.v[1] ^= X.v[0]; \ - X.v[2] += X.v[3]; X.v[3] = RotL_##W(X.v[3],R_##W##x4_6_1); X.v[3] ^= X.v[2]; \ + X0 += X1; X1 = RotL_##W(X1,R_##W##x4_6_0); X1 ^= X0; \ + X2 += X3; X3 = RotL_##W(X3,R_##W##x4_6_1); X3 ^= X2; \ } \ if(Nrounds>23){ \ - X.v[0] += X.v[3]; X.v[3] = RotL_##W(X.v[3],R_##W##x4_7_0); X.v[3] ^= X.v[0]; \ - X.v[2] += X.v[1]; X.v[1] = RotL_##W(X.v[1],R_##W##x4_7_1); X.v[1] ^= X.v[2]; \ + X0 += X3; X3 = RotL_##W(X3,R_##W##x4_7_0); X3 ^= X0; \ + X2 += X1; X1 = RotL_##W(X1,R_##W##x4_7_1); X1 ^= X2; \ } \ if(Nrounds>23){ \ /* InjectKey(r=1) */ \ - X.v[0] += ks[1]; X.v[1] += ks[2]; X.v[2] += ks[3]; X.v[3] += ks[4]; \ - X.v[4-1] += 6; /* X.v[WCNT4-1] += r */ \ + X0 += ks1; X1 += ks2; X2 += ks3; X3 += ks4; \ + X3 += 6; /* XWCNT4-1 += r */ \ } \ \ if(Nrounds>24){ \ - X.v[0] += X.v[1]; X.v[1] = RotL_##W(X.v[1],R_##W##x4_0_0); X.v[1] ^= X.v[0]; \ - X.v[2] += X.v[3]; X.v[3] = RotL_##W(X.v[3],R_##W##x4_0_1); X.v[3] ^= X.v[2]; \ + X0 += X1; X1 = RotL_##W(X1,R_##W##x4_0_0); X1 ^= X0; \ + X2 += X3; X3 = RotL_##W(X3,R_##W##x4_0_1); X3 ^= X2; \ } \ if(Nrounds>25){ \ - X.v[0] += X.v[3]; X.v[3] = RotL_##W(X.v[3],R_##W##x4_1_0); X.v[3] ^= X.v[0]; \ - X.v[2] += X.v[1]; X.v[1] = RotL_##W(X.v[1],R_##W##x4_1_1); X.v[1] ^= X.v[2]; \ + X0 += X3; X3 = RotL_##W(X3,R_##W##x4_1_0); X3 ^= X0; \ + X2 += X1; X1 = RotL_##W(X1,R_##W##x4_1_1); X1 ^= X2; \ } \ if(Nrounds>26){ \ - X.v[0] += X.v[1]; X.v[1] = RotL_##W(X.v[1],R_##W##x4_2_0); X.v[1] ^= X.v[0]; \ - X.v[2] += X.v[3]; X.v[3] = RotL_##W(X.v[3],R_##W##x4_2_1); X.v[3] ^= X.v[2]; \ + X0 += X1; X1 = RotL_##W(X1,R_##W##x4_2_0); X1 ^= X0; \ + X2 += X3; X3 = RotL_##W(X3,R_##W##x4_2_1); X3 ^= X2; \ } \ if(Nrounds>27){ \ - X.v[0] += X.v[3]; X.v[3] = RotL_##W(X.v[3],R_##W##x4_3_0); X.v[3] ^= X.v[0]; \ - X.v[2] += X.v[1]; X.v[1] = RotL_##W(X.v[1],R_##W##x4_3_1); X.v[1] ^= X.v[2]; \ + X0 += X3; X3 = RotL_##W(X3,R_##W##x4_3_0); X3 ^= X0; \ + X2 += X1; X1 = RotL_##W(X1,R_##W##x4_3_1); X1 ^= X2; \ } \ if(Nrounds>27){ \ /* InjectKey(r=1) */ \ - X.v[0] += ks[2]; X.v[1] += ks[3]; X.v[2] += ks[4]; X.v[3] += ks[0]; \ - X.v[4-1] += 7; /* X.v[WCNT4-1] += r */ \ + X0 += ks2; X1 += ks3; X2 += ks4; X3 += ks0; \ + X3 += 7; /* XWCNT4-1 += r */ \ } \ \ if(Nrounds>28){ \ - X.v[0] += X.v[1]; X.v[1] = RotL_##W(X.v[1],R_##W##x4_4_0); X.v[1] ^= X.v[0]; \ - X.v[2] += X.v[3]; X.v[3] = RotL_##W(X.v[3],R_##W##x4_4_1); X.v[3] ^= X.v[2]; \ + X0 += X1; X1 = RotL_##W(X1,R_##W##x4_4_0); X1 ^= X0; \ + X2 += X3; X3 = RotL_##W(X3,R_##W##x4_4_1); X3 ^= X2; \ } \ if(Nrounds>29){ \ - X.v[0] += X.v[3]; X.v[3] = RotL_##W(X.v[3],R_##W##x4_5_0); X.v[3] ^= X.v[0]; \ - X.v[2] += X.v[1]; X.v[1] = RotL_##W(X.v[1],R_##W##x4_5_1); X.v[1] ^= X.v[2]; \ + X0 += X3; X3 = RotL_##W(X3,R_##W##x4_5_0); X3 ^= X0; \ + X2 += X1; X1 = RotL_##W(X1,R_##W##x4_5_1); X1 ^= X2; \ } \ if(Nrounds>30){ \ - X.v[0] += X.v[1]; X.v[1] = RotL_##W(X.v[1],R_##W##x4_6_0); X.v[1] ^= X.v[0]; \ - X.v[2] += X.v[3]; X.v[3] = RotL_##W(X.v[3],R_##W##x4_6_1); X.v[3] ^= X.v[2]; \ + X0 += X1; X1 = RotL_##W(X1,R_##W##x4_6_0); X1 ^= X0; \ + X2 += X3; X3 = RotL_##W(X3,R_##W##x4_6_1); X3 ^= X2; \ } \ if(Nrounds>31){ \ - X.v[0] += X.v[3]; X.v[3] = RotL_##W(X.v[3],R_##W##x4_7_0); X.v[3] ^= X.v[0]; \ - X.v[2] += X.v[1]; X.v[1] = RotL_##W(X.v[1],R_##W##x4_7_1); X.v[1] ^= X.v[2]; \ + X0 += X3; X3 = RotL_##W(X3,R_##W##x4_7_0); X3 ^= X0; \ + X2 += X1; X1 = RotL_##W(X1,R_##W##x4_7_1); X1 ^= X2; \ } \ if(Nrounds>31){ \ /* InjectKey(r=1) */ \ - X.v[0] += ks[3]; X.v[1] += ks[4]; X.v[2] += ks[0]; X.v[3] += ks[1]; \ - X.v[4-1] += 8; /* X.v[WCNT4-1] += r */ \ + X0 += ks3; X1 += ks4; X2 += ks0; X3 += ks1; \ + X3 += 8; /* XWCNT4-1 += r */ \ } \ \ if(Nrounds>32){ \ - X.v[0] += X.v[1]; X.v[1] = RotL_##W(X.v[1],R_##W##x4_0_0); X.v[1] ^= X.v[0]; \ - X.v[2] += X.v[3]; X.v[3] = RotL_##W(X.v[3],R_##W##x4_0_1); X.v[3] ^= X.v[2]; \ + X0 += X1; X1 = RotL_##W(X1,R_##W##x4_0_0); X1 ^= X0; \ + X2 += X3; X3 = RotL_##W(X3,R_##W##x4_0_1); X3 ^= X2; \ } \ if(Nrounds>33){ \ - X.v[0] += X.v[3]; X.v[3] = RotL_##W(X.v[3],R_##W##x4_1_0); X.v[3] ^= X.v[0]; \ - X.v[2] += X.v[1]; X.v[1] = RotL_##W(X.v[1],R_##W##x4_1_1); X.v[1] ^= X.v[2]; \ + X0 += X3; X3 = RotL_##W(X3,R_##W##x4_1_0); X3 ^= X0; \ + X2 += X1; X1 = RotL_##W(X1,R_##W##x4_1_1); X1 ^= X2; \ } \ if(Nrounds>34){ \ - X.v[0] += X.v[1]; X.v[1] = RotL_##W(X.v[1],R_##W##x4_2_0); X.v[1] ^= X.v[0]; \ - X.v[2] += X.v[3]; X.v[3] = RotL_##W(X.v[3],R_##W##x4_2_1); X.v[3] ^= X.v[2]; \ + X0 += X1; X1 = RotL_##W(X1,R_##W##x4_2_0); X1 ^= X0; \ + X2 += X3; X3 = RotL_##W(X3,R_##W##x4_2_1); X3 ^= X2; \ } \ if(Nrounds>35){ \ - X.v[0] += X.v[3]; X.v[3] = RotL_##W(X.v[3],R_##W##x4_3_0); X.v[3] ^= X.v[0]; \ - X.v[2] += X.v[1]; X.v[1] = RotL_##W(X.v[1],R_##W##x4_3_1); X.v[1] ^= X.v[2]; \ + X0 += X3; X3 = RotL_##W(X3,R_##W##x4_3_0); X3 ^= X0; \ + X2 += X1; X1 = RotL_##W(X1,R_##W##x4_3_1); X1 ^= X2; \ } \ if(Nrounds>35){ \ /* InjectKey(r=1) */ \ - X.v[0] += ks[4]; X.v[1] += ks[0]; X.v[2] += ks[1]; X.v[3] += ks[2]; \ - X.v[4-1] += 9; /* X.v[WCNT4-1] += r */ \ + X0 += ks4; X1 += ks0; X2 += ks1; X3 += ks2; \ + X3 += 9; /* XWCNT4-1 += r */ \ } \ \ if(Nrounds>36){ \ - X.v[0] += X.v[1]; X.v[1] = RotL_##W(X.v[1],R_##W##x4_4_0); X.v[1] ^= X.v[0]; \ - X.v[2] += X.v[3]; X.v[3] = RotL_##W(X.v[3],R_##W##x4_4_1); X.v[3] ^= X.v[2]; \ + X0 += X1; X1 = RotL_##W(X1,R_##W##x4_4_0); X1 ^= X0; \ + X2 += X3; X3 = RotL_##W(X3,R_##W##x4_4_1); X3 ^= X2; \ } \ if(Nrounds>37){ \ - X.v[0] += X.v[3]; X.v[3] = RotL_##W(X.v[3],R_##W##x4_5_0); X.v[3] ^= X.v[0]; \ - X.v[2] += X.v[1]; X.v[1] = RotL_##W(X.v[1],R_##W##x4_5_1); X.v[1] ^= X.v[2]; \ + X0 += X3; X3 = RotL_##W(X3,R_##W##x4_5_0); X3 ^= X0; \ + X2 += X1; X1 = RotL_##W(X1,R_##W##x4_5_1); X1 ^= X2; \ } \ if(Nrounds>38){ \ - X.v[0] += X.v[1]; X.v[1] = RotL_##W(X.v[1],R_##W##x4_6_0); X.v[1] ^= X.v[0]; \ - X.v[2] += X.v[3]; X.v[3] = RotL_##W(X.v[3],R_##W##x4_6_1); X.v[3] ^= X.v[2]; \ + X0 += X1; X1 = RotL_##W(X1,R_##W##x4_6_0); X1 ^= X0; \ + X2 += X3; X3 = RotL_##W(X3,R_##W##x4_6_1); X3 ^= X2; \ } \ if(Nrounds>39){ \ - X.v[0] += X.v[3]; X.v[3] = RotL_##W(X.v[3],R_##W##x4_7_0); X.v[3] ^= X.v[0]; \ - X.v[2] += X.v[1]; X.v[1] = RotL_##W(X.v[1],R_##W##x4_7_1); X.v[1] ^= X.v[2]; \ + X0 += X3; X3 = RotL_##W(X3,R_##W##x4_7_0); X3 ^= X0; \ + X2 += X1; X1 = RotL_##W(X1,R_##W##x4_7_1); X1 ^= X2; \ } \ if(Nrounds>39){ \ /* InjectKey(r=1) */ \ - X.v[0] += ks[0]; X.v[1] += ks[1]; X.v[2] += ks[2]; X.v[3] += ks[3]; \ - X.v[4-1] += 10; /* X.v[WCNT4-1] += r */ \ + X0 += ks0; X1 += ks1; X2 += ks2; X3 += ks3; \ + X3 += 10; /* XWCNT4-1 += r */ \ } \ \ if(Nrounds>40){ \ - X.v[0] += X.v[1]; X.v[1] = RotL_##W(X.v[1],R_##W##x4_0_0); X.v[1] ^= X.v[0]; \ - X.v[2] += X.v[3]; X.v[3] = RotL_##W(X.v[3],R_##W##x4_0_1); X.v[3] ^= X.v[2]; \ + X0 += X1; X1 = RotL_##W(X1,R_##W##x4_0_0); X1 ^= X0; \ + X2 += X3; X3 = RotL_##W(X3,R_##W##x4_0_1); X3 ^= X2; \ } \ if(Nrounds>41){ \ - X.v[0] += X.v[3]; X.v[3] = RotL_##W(X.v[3],R_##W##x4_1_0); X.v[3] ^= X.v[0]; \ - X.v[2] += X.v[1]; X.v[1] = RotL_##W(X.v[1],R_##W##x4_1_1); X.v[1] ^= X.v[2]; \ + X0 += X3; X3 = RotL_##W(X3,R_##W##x4_1_0); X3 ^= X0; \ + X2 += X1; X1 = RotL_##W(X1,R_##W##x4_1_1); X1 ^= X2; \ } \ if(Nrounds>42){ \ - X.v[0] += X.v[1]; X.v[1] = RotL_##W(X.v[1],R_##W##x4_2_0); X.v[1] ^= X.v[0]; \ - X.v[2] += X.v[3]; X.v[3] = RotL_##W(X.v[3],R_##W##x4_2_1); X.v[3] ^= X.v[2]; \ + X0 += X1; X1 = RotL_##W(X1,R_##W##x4_2_0); X1 ^= X0; \ + X2 += X3; X3 = RotL_##W(X3,R_##W##x4_2_1); X3 ^= X2; \ } \ if(Nrounds>43){ \ - X.v[0] += X.v[3]; X.v[3] = RotL_##W(X.v[3],R_##W##x4_3_0); X.v[3] ^= X.v[0]; \ - X.v[2] += X.v[1]; X.v[1] = RotL_##W(X.v[1],R_##W##x4_3_1); X.v[1] ^= X.v[2]; \ + X0 += X3; X3 = RotL_##W(X3,R_##W##x4_3_0); X3 ^= X0; \ + X2 += X1; X1 = RotL_##W(X1,R_##W##x4_3_1); X1 ^= X2; \ } \ if(Nrounds>43){ \ /* InjectKey(r=1) */ \ - X.v[0] += ks[1]; X.v[1] += ks[2]; X.v[2] += ks[3]; X.v[3] += ks[4]; \ - X.v[4-1] += 11; /* X.v[WCNT4-1] += r */ \ + X0 += ks1; X1 += ks2; X2 += ks3; X3 += ks4; \ + X3 += 11; /* XWCNT4-1 += r */ \ } \ \ if(Nrounds>44){ \ - X.v[0] += X.v[1]; X.v[1] = RotL_##W(X.v[1],R_##W##x4_4_0); X.v[1] ^= X.v[0]; \ - X.v[2] += X.v[3]; X.v[3] = RotL_##W(X.v[3],R_##W##x4_4_1); X.v[3] ^= X.v[2]; \ + X0 += X1; X1 = RotL_##W(X1,R_##W##x4_4_0); X1 ^= X0; \ + X2 += X3; X3 = RotL_##W(X3,R_##W##x4_4_1); X3 ^= X2; \ } \ if(Nrounds>45){ \ - X.v[0] += X.v[3]; X.v[3] = RotL_##W(X.v[3],R_##W##x4_5_0); X.v[3] ^= X.v[0]; \ - X.v[2] += X.v[1]; X.v[1] = RotL_##W(X.v[1],R_##W##x4_5_1); X.v[1] ^= X.v[2]; \ + X0 += X3; X3 = RotL_##W(X3,R_##W##x4_5_0); X3 ^= X0; \ + X2 += X1; X1 = RotL_##W(X1,R_##W##x4_5_1); X1 ^= X2; \ } \ if(Nrounds>46){ \ - X.v[0] += X.v[1]; X.v[1] = RotL_##W(X.v[1],R_##W##x4_6_0); X.v[1] ^= X.v[0]; \ - X.v[2] += X.v[3]; X.v[3] = RotL_##W(X.v[3],R_##W##x4_6_1); X.v[3] ^= X.v[2]; \ + X0 += X1; X1 = RotL_##W(X1,R_##W##x4_6_0); X1 ^= X0; \ + X2 += X3; X3 = RotL_##W(X3,R_##W##x4_6_1); X3 ^= X2; \ } \ if(Nrounds>47){ \ - X.v[0] += X.v[3]; X.v[3] = RotL_##W(X.v[3],R_##W##x4_7_0); X.v[3] ^= X.v[0]; \ - X.v[2] += X.v[1]; X.v[1] = RotL_##W(X.v[1],R_##W##x4_7_1); X.v[1] ^= X.v[2]; \ + X0 += X3; X3 = RotL_##W(X3,R_##W##x4_7_0); X3 ^= X0; \ + X2 += X1; X1 = RotL_##W(X1,R_##W##x4_7_1); X1 ^= X2; \ } \ if(Nrounds>47){ \ /* InjectKey(r=1) */ \ - X.v[0] += ks[2]; X.v[1] += ks[3]; X.v[2] += ks[4]; X.v[3] += ks[0]; \ - X.v[4-1] += 12; /* X.v[WCNT4-1] += r */ \ + X0 += ks2; X1 += ks3; X2 += ks4; X3 += ks0; \ + X3 += 12; /* XWCNT4-1 += r */ \ } \ \ if(Nrounds>48){ \ - X.v[0] += X.v[1]; X.v[1] = RotL_##W(X.v[1],R_##W##x4_0_0); X.v[1] ^= X.v[0]; \ - X.v[2] += X.v[3]; X.v[3] = RotL_##W(X.v[3],R_##W##x4_0_1); X.v[3] ^= X.v[2]; \ + X0 += X1; X1 = RotL_##W(X1,R_##W##x4_0_0); X1 ^= X0; \ + X2 += X3; X3 = RotL_##W(X3,R_##W##x4_0_1); X3 ^= X2; \ } \ if(Nrounds>49){ \ - X.v[0] += X.v[3]; X.v[3] = RotL_##W(X.v[3],R_##W##x4_1_0); X.v[3] ^= X.v[0]; \ - X.v[2] += X.v[1]; X.v[1] = RotL_##W(X.v[1],R_##W##x4_1_1); X.v[1] ^= X.v[2]; \ + X0 += X3; X3 = RotL_##W(X3,R_##W##x4_1_0); X3 ^= X0; \ + X2 += X1; X1 = RotL_##W(X1,R_##W##x4_1_1); X1 ^= X2; \ } \ if(Nrounds>50){ \ - X.v[0] += X.v[1]; X.v[1] = RotL_##W(X.v[1],R_##W##x4_2_0); X.v[1] ^= X.v[0]; \ - X.v[2] += X.v[3]; X.v[3] = RotL_##W(X.v[3],R_##W##x4_2_1); X.v[3] ^= X.v[2]; \ + X0 += X1; X1 = RotL_##W(X1,R_##W##x4_2_0); X1 ^= X0; \ + X2 += X3; X3 = RotL_##W(X3,R_##W##x4_2_1); X3 ^= X2; \ } \ if(Nrounds>51){ \ - X.v[0] += X.v[3]; X.v[3] = RotL_##W(X.v[3],R_##W##x4_3_0); X.v[3] ^= X.v[0]; \ - X.v[2] += X.v[1]; X.v[1] = RotL_##W(X.v[1],R_##W##x4_3_1); X.v[1] ^= X.v[2]; \ + X0 += X3; X3 = RotL_##W(X3,R_##W##x4_3_0); X3 ^= X0; \ + X2 += X1; X1 = RotL_##W(X1,R_##W##x4_3_1); X1 ^= X2; \ } \ if(Nrounds>51){ \ /* InjectKey(r=1) */ \ - X.v[0] += ks[3]; X.v[1] += ks[4]; X.v[2] += ks[0]; X.v[3] += ks[1]; \ - X.v[4-1] += 13; /* X.v[WCNT4-1] += r */ \ + X0 += ks3; X1 += ks4; X2 += ks0; X3 += ks1; \ + X3 += 13; /* XWCNT4-1 += r */ \ } \ \ if(Nrounds>52){ \ - X.v[0] += X.v[1]; X.v[1] = RotL_##W(X.v[1],R_##W##x4_4_0); X.v[1] ^= X.v[0]; \ - X.v[2] += X.v[3]; X.v[3] = RotL_##W(X.v[3],R_##W##x4_4_1); X.v[3] ^= X.v[2]; \ + X0 += X1; X1 = RotL_##W(X1,R_##W##x4_4_0); X1 ^= X0; \ + X2 += X3; X3 = RotL_##W(X3,R_##W##x4_4_1); X3 ^= X2; \ } \ if(Nrounds>53){ \ - X.v[0] += X.v[3]; X.v[3] = RotL_##W(X.v[3],R_##W##x4_5_0); X.v[3] ^= X.v[0]; \ - X.v[2] += X.v[1]; X.v[1] = RotL_##W(X.v[1],R_##W##x4_5_1); X.v[1] ^= X.v[2]; \ + X0 += X3; X3 = RotL_##W(X3,R_##W##x4_5_0); X3 ^= X0; \ + X2 += X1; X1 = RotL_##W(X1,R_##W##x4_5_1); X1 ^= X2; \ } \ if(Nrounds>54){ \ - X.v[0] += X.v[1]; X.v[1] = RotL_##W(X.v[1],R_##W##x4_6_0); X.v[1] ^= X.v[0]; \ - X.v[2] += X.v[3]; X.v[3] = RotL_##W(X.v[3],R_##W##x4_6_1); X.v[3] ^= X.v[2]; \ + X0 += X1; X1 = RotL_##W(X1,R_##W##x4_6_0); X1 ^= X0; \ + X2 += X3; X3 = RotL_##W(X3,R_##W##x4_6_1); X3 ^= X2; \ } \ if(Nrounds>55){ \ - X.v[0] += X.v[3]; X.v[3] = RotL_##W(X.v[3],R_##W##x4_7_0); X.v[3] ^= X.v[0]; \ - X.v[2] += X.v[1]; X.v[1] = RotL_##W(X.v[1],R_##W##x4_7_1); X.v[1] ^= X.v[2]; \ + X0 += X3; X3 = RotL_##W(X3,R_##W##x4_7_0); X3 ^= X0; \ + X2 += X1; X1 = RotL_##W(X1,R_##W##x4_7_1); X1 ^= X2; \ } \ if(Nrounds>55){ \ /* InjectKey(r=1) */ \ - X.v[0] += ks[4]; X.v[1] += ks[0]; X.v[2] += ks[1]; X.v[3] += ks[2]; \ - X.v[4-1] += 14; /* X.v[WCNT4-1] += r */ \ + X0 += ks4; X1 += ks0; X2 += ks1; X3 += ks2; \ + X3 += 14; /* XWCNT4-1 += r */ \ } \ \ if(Nrounds>56){ \ - X.v[0] += X.v[1]; X.v[1] = RotL_##W(X.v[1],R_##W##x4_0_0); X.v[1] ^= X.v[0]; \ - X.v[2] += X.v[3]; X.v[3] = RotL_##W(X.v[3],R_##W##x4_0_1); X.v[3] ^= X.v[2]; \ + X0 += X1; X1 = RotL_##W(X1,R_##W##x4_0_0); X1 ^= X0; \ + X2 += X3; X3 = RotL_##W(X3,R_##W##x4_0_1); X3 ^= X2; \ } \ if(Nrounds>57){ \ - X.v[0] += X.v[3]; X.v[3] = RotL_##W(X.v[3],R_##W##x4_1_0); X.v[3] ^= X.v[0]; \ - X.v[2] += X.v[1]; X.v[1] = RotL_##W(X.v[1],R_##W##x4_1_1); X.v[1] ^= X.v[2]; \ + X0 += X3; X3 = RotL_##W(X3,R_##W##x4_1_0); X3 ^= X0; \ + X2 += X1; X1 = RotL_##W(X1,R_##W##x4_1_1); X1 ^= X2; \ } \ if(Nrounds>58){ \ - X.v[0] += X.v[1]; X.v[1] = RotL_##W(X.v[1],R_##W##x4_2_0); X.v[1] ^= X.v[0]; \ - X.v[2] += X.v[3]; X.v[3] = RotL_##W(X.v[3],R_##W##x4_2_1); X.v[3] ^= X.v[2]; \ + X0 += X1; X1 = RotL_##W(X1,R_##W##x4_2_0); X1 ^= X0; \ + X2 += X3; X3 = RotL_##W(X3,R_##W##x4_2_1); X3 ^= X2; \ } \ if(Nrounds>59){ \ - X.v[0] += X.v[3]; X.v[3] = RotL_##W(X.v[3],R_##W##x4_3_0); X.v[3] ^= X.v[0]; \ - X.v[2] += X.v[1]; X.v[1] = RotL_##W(X.v[1],R_##W##x4_3_1); X.v[1] ^= X.v[2]; \ + X0 += X3; X3 = RotL_##W(X3,R_##W##x4_3_0); X3 ^= X0; \ + X2 += X1; X1 = RotL_##W(X1,R_##W##x4_3_1); X1 ^= X2; \ } \ if(Nrounds>59){ \ /* InjectKey(r=1) */ \ - X.v[0] += ks[0]; X.v[1] += ks[1]; X.v[2] += ks[2]; X.v[3] += ks[3]; \ - X.v[4-1] += 15; /* X.v[WCNT4-1] += r */ \ + X0 += ks0; X1 += ks1; X2 += ks2; X3 += ks3; \ + X3 += 15; /* XWCNT4-1 += r */ \ } \ \ if(Nrounds>60){ \ - X.v[0] += X.v[1]; X.v[1] = RotL_##W(X.v[1],R_##W##x4_4_0); X.v[1] ^= X.v[0]; \ - X.v[2] += X.v[3]; X.v[3] = RotL_##W(X.v[3],R_##W##x4_4_1); X.v[3] ^= X.v[2]; \ + X0 += X1; X1 = RotL_##W(X1,R_##W##x4_4_0); X1 ^= X0; \ + X2 += X3; X3 = RotL_##W(X3,R_##W##x4_4_1); X3 ^= X2; \ } \ if(Nrounds>61){ \ - X.v[0] += X.v[3]; X.v[3] = RotL_##W(X.v[3],R_##W##x4_5_0); X.v[3] ^= X.v[0]; \ - X.v[2] += X.v[1]; X.v[1] = RotL_##W(X.v[1],R_##W##x4_5_1); X.v[1] ^= X.v[2]; \ + X0 += X3; X3 = RotL_##W(X3,R_##W##x4_5_0); X3 ^= X0; \ + X2 += X1; X1 = RotL_##W(X1,R_##W##x4_5_1); X1 ^= X2; \ } \ if(Nrounds>62){ \ - X.v[0] += X.v[1]; X.v[1] = RotL_##W(X.v[1],R_##W##x4_6_0); X.v[1] ^= X.v[0]; \ - X.v[2] += X.v[3]; X.v[3] = RotL_##W(X.v[3],R_##W##x4_6_1); X.v[3] ^= X.v[2]; \ + X0 += X1; X1 = RotL_##W(X1,R_##W##x4_6_0); X1 ^= X0; \ + X2 += X3; X3 = RotL_##W(X3,R_##W##x4_6_1); X3 ^= X2; \ } \ if(Nrounds>63){ \ - X.v[0] += X.v[3]; X.v[3] = RotL_##W(X.v[3],R_##W##x4_7_0); X.v[3] ^= X.v[0]; \ - X.v[2] += X.v[1]; X.v[1] = RotL_##W(X.v[1],R_##W##x4_7_1); X.v[1] ^= X.v[2]; \ + X0 += X3; X3 = RotL_##W(X3,R_##W##x4_7_0); X3 ^= X0; \ + X2 += X1; X1 = RotL_##W(X1,R_##W##x4_7_1); X1 ^= X2; \ } \ if(Nrounds>63){ \ /* InjectKey(r=1) */ \ - X.v[0] += ks[1]; X.v[1] += ks[2]; X.v[2] += ks[3]; X.v[3] += ks[4]; \ - X.v[4-1] += 16; /* X.v[WCNT4-1] += r */ \ + X0 += ks1; X1 += ks2; X2 += ks3; X3 += ks4; \ + X3 += 16; /* XWCNT4-1 += r */ \ } \ \ if(Nrounds>64){ \ - X.v[0] += X.v[1]; X.v[1] = RotL_##W(X.v[1],R_##W##x4_0_0); X.v[1] ^= X.v[0]; \ - X.v[2] += X.v[3]; X.v[3] = RotL_##W(X.v[3],R_##W##x4_0_1); X.v[3] ^= X.v[2]; \ + X0 += X1; X1 = RotL_##W(X1,R_##W##x4_0_0); X1 ^= X0; \ + X2 += X3; X3 = RotL_##W(X3,R_##W##x4_0_1); X3 ^= X2; \ } \ if(Nrounds>65){ \ - X.v[0] += X.v[3]; X.v[3] = RotL_##W(X.v[3],R_##W##x4_1_0); X.v[3] ^= X.v[0]; \ - X.v[2] += X.v[1]; X.v[1] = RotL_##W(X.v[1],R_##W##x4_1_1); X.v[1] ^= X.v[2]; \ + X0 += X3; X3 = RotL_##W(X3,R_##W##x4_1_0); X3 ^= X0; \ + X2 += X1; X1 = RotL_##W(X1,R_##W##x4_1_1); X1 ^= X2; \ } \ if(Nrounds>66){ \ - X.v[0] += X.v[1]; X.v[1] = RotL_##W(X.v[1],R_##W##x4_2_0); X.v[1] ^= X.v[0]; \ - X.v[2] += X.v[3]; X.v[3] = RotL_##W(X.v[3],R_##W##x4_2_1); X.v[3] ^= X.v[2]; \ + X0 += X1; X1 = RotL_##W(X1,R_##W##x4_2_0); X1 ^= X0; \ + X2 += X3; X3 = RotL_##W(X3,R_##W##x4_2_1); X3 ^= X2; \ } \ if(Nrounds>67){ \ - X.v[0] += X.v[3]; X.v[3] = RotL_##W(X.v[3],R_##W##x4_3_0); X.v[3] ^= X.v[0]; \ - X.v[2] += X.v[1]; X.v[1] = RotL_##W(X.v[1],R_##W##x4_3_1); X.v[1] ^= X.v[2]; \ + X0 += X3; X3 = RotL_##W(X3,R_##W##x4_3_0); X3 ^= X0; \ + X2 += X1; X1 = RotL_##W(X1,R_##W##x4_3_1); X1 ^= X2; \ } \ if(Nrounds>67){ \ /* InjectKey(r=1) */ \ - X.v[0] += ks[2]; X.v[1] += ks[3]; X.v[2] += ks[4]; X.v[3] += ks[0]; \ - X.v[4-1] += 17; /* X.v[WCNT4-1] += r */ \ + X0 += ks2; X1 += ks3; X2 += ks4; X3 += ks0; \ + X3 += 17; /* XWCNT4-1 += r */ \ } \ \ if(Nrounds>68){ \ - X.v[0] += X.v[1]; X.v[1] = RotL_##W(X.v[1],R_##W##x4_4_0); X.v[1] ^= X.v[0]; \ - X.v[2] += X.v[3]; X.v[3] = RotL_##W(X.v[3],R_##W##x4_4_1); X.v[3] ^= X.v[2]; \ + X0 += X1; X1 = RotL_##W(X1,R_##W##x4_4_0); X1 ^= X0; \ + X2 += X3; X3 = RotL_##W(X3,R_##W##x4_4_1); X3 ^= X2; \ } \ if(Nrounds>69){ \ - X.v[0] += X.v[3]; X.v[3] = RotL_##W(X.v[3],R_##W##x4_5_0); X.v[3] ^= X.v[0]; \ - X.v[2] += X.v[1]; X.v[1] = RotL_##W(X.v[1],R_##W##x4_5_1); X.v[1] ^= X.v[2]; \ + X0 += X3; X3 = RotL_##W(X3,R_##W##x4_5_0); X3 ^= X0; \ + X2 += X1; X1 = RotL_##W(X1,R_##W##x4_5_1); X1 ^= X2; \ } \ if(Nrounds>70){ \ - X.v[0] += X.v[1]; X.v[1] = RotL_##W(X.v[1],R_##W##x4_6_0); X.v[1] ^= X.v[0]; \ - X.v[2] += X.v[3]; X.v[3] = RotL_##W(X.v[3],R_##W##x4_6_1); X.v[3] ^= X.v[2]; \ + X0 += X1; X1 = RotL_##W(X1,R_##W##x4_6_0); X1 ^= X0; \ + X2 += X3; X3 = RotL_##W(X3,R_##W##x4_6_1); X3 ^= X2; \ } \ if(Nrounds>71){ \ - X.v[0] += X.v[3]; X.v[3] = RotL_##W(X.v[3],R_##W##x4_7_0); X.v[3] ^= X.v[0]; \ - X.v[2] += X.v[1]; X.v[1] = RotL_##W(X.v[1],R_##W##x4_7_1); X.v[1] ^= X.v[2]; \ + X0 += X3; X3 = RotL_##W(X3,R_##W##x4_7_0); X3 ^= X0; \ + X2 += X1; X1 = RotL_##W(X1,R_##W##x4_7_1); X1 ^= X2; \ } \ if(Nrounds>71){ \ /* InjectKey(r=1) */ \ - X.v[0] += ks[3]; X.v[1] += ks[4]; X.v[2] += ks[0]; X.v[3] += ks[1]; \ - X.v[4-1] += 18; /* X.v[WCNT4-1] += r */ \ + X0 += ks3; X1 += ks4; X2 += ks0; X3 += ks1; \ + X3 += 18; /* XWCNT4-1 += r */ \ } \ \ - return X; \ + threefry4x##W##_ctr_t ret = {{X0, X1, X2, X3}}; \ + return ret; \ } \ \ /** @ingroup ThreefryNxW */ \ diff --git a/lib/Random123/uniform.hpp b/lib/Random123/uniform.hpp index a815066ae..ee4ddfbfa 100644 --- a/lib/Random123/uniform.hpp +++ b/lib/Random123/uniform.hpp @@ -174,7 +174,7 @@ R123_CONSTEXPR R123_STATIC_INLINE T maxTvalue(){ template R123_CUDA_DEVICE R123_STATIC_INLINE Ftype u01(Itype in){ typedef typename make_unsigned::type Utype; - R123_CONSTEXPR Ftype factor = Ftype(1.)/(maxTvalue() + Ftype(1.)); + R123_CONSTEXPR Ftype factor = Ftype(1.)/(Ftype(maxTvalue()) + Ftype(1.)); R123_CONSTEXPR Ftype halffactor = Ftype(0.5)*factor; #if R123_UNIFORM_FLOAT_STORE volatile Ftype x = Utype(in)*factor; return x+halffactor; @@ -205,7 +205,7 @@ R123_CUDA_DEVICE R123_STATIC_INLINE Ftype u01(Itype in){ template R123_CUDA_DEVICE R123_STATIC_INLINE Ftype uneg11(Itype in){ typedef typename make_signed::type Stype; - R123_CONSTEXPR Ftype factor = Ftype(1.)/(maxTvalue() + Ftype(1.)); + R123_CONSTEXPR Ftype factor = Ftype(1.)/(Ftype(maxTvalue()) + Ftype(1.)); R123_CONSTEXPR Ftype halffactor = Ftype(0.5)*factor; #if R123_UNIFORM_FLOAT_STORE volatile Ftype x = Stype(in)*factor; return x+halffactor; @@ -241,7 +241,7 @@ R123_CUDA_DEVICE R123_STATIC_INLINE Ftype u01fixedpt(Itype in){ R123_CONSTEXPR int excess = std::numeric_limits::digits - std::numeric_limits::digits; if(excess>=0){ R123_CONSTEXPR int ex_nowarn = (excess>=0) ? excess : 0; - R123_CONSTEXPR Ftype factor = Ftype(1.)/(Ftype(1.) + ((maxTvalue()>>ex_nowarn))); + R123_CONSTEXPR Ftype factor = Ftype(1.)/(Ftype(1.) + Ftype((maxTvalue()>>ex_nowarn))); return (1 | (Utype(in)>>ex_nowarn)) * factor; }else return u01(in); @@ -260,9 +260,9 @@ static inline std::array u01all(CollType in) { std::array ret; - size_t i=0; + auto p = ret.begin(); for(auto e : in){ - ret[i++] = u01(e); + *p++ = u01(e); } return ret; } @@ -278,9 +278,9 @@ static inline std::array uneg11all(CollType in) { std::array ret; - size_t i=0; + auto p = ret.begin(); for(auto e : in){ - ret[i++] = uneg11(e); + *p++ = uneg11(e); } return ret; } @@ -296,9 +296,9 @@ static inline std::array u01fixedptall(CollType in) { std::array ret; - size_t i=0; + auto p = ret.begin(); for(auto e : in){ - ret[i++] = u01fixedpt(e); + *p++ = u01fixedpt(e); } return ret; } diff --git a/lib/StrLib.h b/lib/StrLib.h index b3a0cfdd8..0a96b4f4f 100644 --- a/lib/StrLib.h +++ b/lib/StrLib.h @@ -1,64 +1,56 @@ -/******************************************************************************* -GPU OPTIMIZED MONTE CARLO (GOMC) 2.70 -Copyright (C) 2018 GOMC Group -A copy of the GNU General Public License can be found in the COPYRIGHT.txt -along with this program, also can be found at . -********************************************************************************/ +/****************************************************************************** +GPU OPTIMIZED MONTE CARLO (GOMC) Copyright (C) GOMC Group +A copy of the MIT License can be found in License.txt with this program or at +. +******************************************************************************/ #ifndef STR_LIB_H #define STR_LIB_H -#include //The obj. this utility collection primarily deals with -#include //For getting a non-constant string from const vector. -#include //For adv. version of word counting #include #include //for find_first... +#include //For adv. version of word counting +#include //The obj. this utility collection primarily deals with +#include //For getting a non-constant string from const vector. -namespace str -{ +namespace str { // Converts an STL string to uppercase. // See: -//http://stackoverflow.com/questions/735204/ -//convert-a-string-in-c-to-upper-case -inline std::string ToUpper(std::string const& s) -{ +// http://stackoverflow.com/questions/735204/ +// convert-a-string-in-c-to-upper-case +inline std::string ToUpper(std::string const &s) { std::string ret(s.size(), char()); - for(unsigned int i = 0; i < s.size(); ++i) + for (unsigned int i = 0; i < s.size(); ++i) ret[i] = (s[i] <= 'z' && s[i] >= 'a') ? s[i] - ('a' - 'A') : s[i]; return ret; } // Wrapper/shorthand for string comparison, with support for // insenstive comparisons. -inline bool compare(std::string const& s1, std::string const& s2, - const bool insensitive = true) -{ +inline bool compare(std::string const &s1, std::string const &s2, + const bool insensitive = true) { return (insensitive ? ToUpper(s1).compare(ToUpper(s2)) : s1.compare(s2)) == 0; } -//Check if a string only holds whitespace characters. -inline bool AllWS(std::string const& str) -{ +// Check if a string only holds whitespace characters. +inline bool AllWS(std::string const &str) { bool wht = true; for (unsigned int s = 0; s < str.length() && wht; s++) wht &= !(std::isspace(str[s]) == 0); return wht; } -inline char* GetNonConstStr(std::string const& str) -{ - //return non-constant copy of s.c_str() +inline char *GetNonConstStr(std::string const &str) { + // return non-constant copy of s.c_str() static std::vector var; var.assign(str.begin(), str.end()); var.push_back('\0'); return &var[0]; } -inline std::string TrimCharArrNoNullTerm -(char const*const cStr, - const unsigned int len, - const std::string& whitespace = " \t") -{ +inline std::string +TrimCharArrNoNullTerm(char const *const cStr, const unsigned int len, + const std::string &whitespace = " \t") { std::string str(len, ' '); for (unsigned int c = 0; c < len; ++c) str[c] = cStr[c]; @@ -71,6 +63,68 @@ inline std::string TrimCharArrNoNullTerm return str.substr(strBegin, strRange); } + +inline std::string MoveTypetoStr(uint moveType) { + std::string moveTypeStr; + switch (moveType) { + case 0: + moveTypeStr = "Displacement"; + break; + case 1: + moveTypeStr = "Rotation"; + break; + case 2: + moveTypeStr = "MultiParticle"; + break; + case 3: + moveTypeStr = "Brownian-like MultiParticle"; + break; + case 4: + moveTypeStr = "Intra Molecule Transfer"; + break; + case 5: + moveTypeStr = "Regrowth"; + break; + case 6: + moveTypeStr = "Intra Molecule Exchange"; + break; + case 7: + moveTypeStr = "Crankshaft"; + break; + case 8: + moveTypeStr = "Intra Targeted Transfer"; + break; +#if ENSEMBLE == NPT + case 9: + moveTypeStr = "Volume Transfer"; + break; +#elif ENSEMBLE == GCMC || ENSEMBLE == GEMC + case 9: + moveTypeStr = "Molecule Exchange"; + break; + case 10: + moveTypeStr = "Molecule Transfer"; + break; + case 11: + moveTypeStr = "Nonequilibrium Molecule Transfer"; + break; + case 12: + moveTypeStr = "Targeted Transfer"; + break; +#if ENSEMBLE == GEMC + case 13: + moveTypeStr = "Volume Transfer"; + break; +#endif +#endif + default: + moveTypeStr = + "Update MoveTypetoStr() function in lib/StrLib.h!!! Undefined"; + } + + return moveTypeStr; } +} // namespace str + #endif /*STR_LIB_H*/ diff --git a/lib/StrStrmLib.h b/lib/StrStrmLib.h index 3df5ff225..6fb31d673 100644 --- a/lib/StrStrmLib.h +++ b/lib/StrStrmLib.h @@ -1,29 +1,25 @@ -/******************************************************************************* -GPU OPTIMIZED MONTE CARLO (GOMC) 2.70 -Copyright (C) 2018 GOMC Group -A copy of the GNU General Public License can be found in the COPYRIGHT.txt -along with this program, also can be found at . -********************************************************************************/ +/****************************************************************************** +GPU OPTIMIZED MONTE CARLO (GOMC) Copyright (C) GOMC Group +A copy of the MIT License can be found in License.txt with this program or at +. +******************************************************************************/ #ifndef STR_STRM_LIB_H #define STR_STRM_LIB_H #include //The obj. this set of util. functions deals primarily with. -#include //For functions involving strings +#include //For functions involving strings #include "BasicTypes.h" //For ulong/uint -#include "StrLib.h" //For str::GetDat #include "ConstField.h" //For const field type. +#include "StrLib.h" //For str::GetDat -namespace align -{ +namespace align { static const char LEFT = 'l'; static const char RIGHT = 'r'; -} +} // namespace align -namespace sstrm -{ -inline std::string StripWS(std::string const& str) -{ +namespace sstrm { +inline std::string StripWS(std::string const &str) { std::string val; std::stringstream strm(str); strm >> val; @@ -34,121 +30,101 @@ inline std::string StripWS(std::string const& str) // See: // http://stackoverflow.com/questions/3672234/ // c-function-to-count-all-the-words-in-a-string -inline uint CountWords(std::string & str) -{ +inline uint CountWords(std::string &str) { std::stringstream strm; // sneaky way to use the string as the buffer to avoid copy. - strm.rdbuf()->pubsetbuf(&str[0], str.length() ); + strm.rdbuf()->pubsetbuf(&str[0], str.length()); return std::distance(std::istream_iterator(strm), std::istream_iterator()); } -template -inline T FromStr(T & var, std::string const& str) -{ +template inline T FromStr(T &var, std::string const &str) { std::stringstream strm(str); strm >> var; return var; } -inline bool FromStr(bool & b, std::string const& str) -{ +inline bool FromStr(bool &b, std::string const &str) { std::stringstream strm(str); - if (strm.str().length() == 1) strm << std::noboolalpha; + if (strm.str().length() == 1) + strm << std::noboolalpha; strm >> b; return b; } -inline char *& FromStr(char *& c, std::string const& str) -{ +inline char *&FromStr(char *&c, std::string const &str) { for (unsigned int i = 0; i < str.length(); i++) c[i] = str[i]; return c; } - struct Converter { std::stringstream strm; - Converter() - { - AutoFmt(); - } + Converter() { AutoFmt(); } - //No width or precision set, by default. - Converter & AutoFmt() - { + // No width or precision set, by default. + Converter &AutoFmt() { Align(align::RIGHT).Fixed(); return *this; } - Converter & Align(const char align) - { + Converter &Align(const char align) { if (align == align::LEFT) strm.setf(std::ios_base::left, std::ios_base::adjustfield); - else //if (align == align::RIGHT) + else // if (align == align::RIGHT) strm.setf(std::ios_base::right, std::ios_base::adjustfield); return *this; } - Converter & Fixed() - { + Converter &Fixed() { strm.setf(std::ios_base::fixed, std::ios_base::floatfield); return *this; } - Converter & Precision(const int precision) - { + Converter &Precision(const int precision) { if (precision != -1) strm.precision(precision); return *this; } - Converter & Width(const int len) - { + Converter &Width(const int len) { if (len != -1) strm.width(len); return *this; } -template - Converter & operator<<(const T &var) - { + template Converter &operator<<(const T &var) { strm << var; return *this; } - - Converter & operator<<(const bool b) - { + + Converter &operator<<(const bool b) { if (strm.precision() == 1) strm << std::noboolalpha; strm << b; return *this; } - Converter & operator>>(std::string & str) - { + Converter &operator>>(std::string &str) { str = strm.str(); Flush(); return *this; } -template - void Replace(std::string & str, const T &var, ConstField const& field) - { + template + void Replace(std::string &str, const T &var, ConstField const &field) { std::string temp; Width(field.LENGTH); *this << var; *this >> temp; str.replace(field.START, field.LENGTH, temp); } - - void Replace(std::string & str, char const*const cStr, - ConstField const& field) - { + + void Replace(std::string &str, char const *const cStr, + ConstField const &field) { for (uint c = 0; c < field.LENGTH; ++c) str[c + field.START] = cStr[c]; } - Converter & Flush() - { + Converter &Flush() { strm.clear(); strm.str(""); AutoFmt(); @@ -156,11 +132,10 @@ template } }; -inline void Flush(std::stringstream & strm) -{ +inline void Flush(std::stringstream &strm) { strm.clear(); strm.str(""); } -} +} // namespace sstrm #endif /*STR_STRM_LIB_H*/ diff --git a/lib/VectorLib.h b/lib/VectorLib.h index 7ba9cc648..efa9407ed 100644 --- a/lib/VectorLib.h +++ b/lib/VectorLib.h @@ -1,69 +1,56 @@ -/******************************************************************************* -GPU OPTIMIZED MONTE CARLO (GOMC) 2.70 -Copyright (C) 2018 GOMC Group -A copy of the GNU General Public License can be found in the COPYRIGHT.txt -along with this program, also can be found at . -********************************************************************************/ +/****************************************************************************** +GPU OPTIMIZED MONTE CARLO (GOMC) Copyright (C) GOMC Group +A copy of the MIT License can be found in License.txt with this program or at +. +******************************************************************************/ #ifndef VECTOR_LIB_H #define VECTOR_LIB_H -#include //main type this lib deals with -#include //for string parsing. -#include //for string splitting functions #include //for vector copying +#include //for string parsing. +#include //for string splitting functions +#include //main type this lib deals with -namespace vect -{ -inline std::vector split(std::vector & elems, - std::string const& s, - const char delim) -{ +namespace vect { +inline std::vector split(std::vector &elems, + std::string const &s, const char delim) { std::stringstream ss(s); std::string item; while (std::getline(ss, item, delim)) elems.push_back(item); return elems; } -inline std::vector split(const std::string & s, - const char delim) -{ +inline std::vector split(const std::string &s, const char delim) { std::vector elems; split(elems, s, delim); return elems; } -//returns a pointer to an array containing a new copy of vec -template -T* transfer(const std::vector& vec) -{ - T* array = new T[vec.size()]; +// returns a pointer to an array containing a new copy of vec +template T *transfer(const std::vector &vec) { + T *array = new T[vec.size()]; std::copy(vec.begin(), vec.end(), array); return array; } -//returns a pointer to an array containing a new copy of vec -template -T* TransferInto(T* array, const std::vector& vec) -{ +// returns a pointer to an array containing a new copy of vec +template T *TransferInto(T *array, const std::vector &vec) { std::copy(vec.begin(), vec.end(), array); return array; } -//overloaded because vector is a lie and copy may not be supported -inline bool* transfer(const std::vector& vec) -{ - bool* array = new bool[vec.size()]; - for(unsigned int i = 0; i < vec.size(); ++i) { +// overloaded because vector is a lie and copy may not be supported +inline bool *transfer(const std::vector &vec) { + bool *array = new bool[vec.size()]; + for (size_t i = 0; i < vec.size(); ++i) { array[i] = vec[i]; } return array; - } -inline void transfer(char *& arr, std::vector const& v, - const uint len) -{ +inline void transfer(char *&arr, std::vector const &v, + const uint len) { if (arr == NULL) - arr = new char[v.size()*len]; + arr = new char[v.size() * len]; for (unsigned int i = 0; i < v.size(); i += len) for (unsigned int j = 0; j < len; j++) if (j < v[i].size()) @@ -71,6 +58,6 @@ inline void transfer(char *& arr, std::vector const& v, else *(arr + i + j) = ' '; } -} +} // namespace vect #endif /*VECTOR_LIB_H*/ diff --git a/lib/cereal-1.3.0/CMakeLists.txt b/lib/cereal-1.3.0/CMakeLists.txt deleted file mode 100644 index e4ffd720c..000000000 --- a/lib/cereal-1.3.0/CMakeLists.txt +++ /dev/null @@ -1,84 +0,0 @@ -cmake_minimum_required (VERSION 2.6.2) -project (cereal) - -option(SKIP_PORTABILITY_TEST "Skip portability (32 bit) tests" OFF) -option(SKIP_PERFORMANCE_COMPARISON "Skip building performance comparison (requires boost)" OFF) -if(NOT CMAKE_VERSION VERSION_LESS 3.0) # installing cereal requires INTERFACE lib - option(JUST_INSTALL_CEREAL "Don't do anything besides installing the library" OFF) -endif() - -option(THREAD_SAFE "Use mutexes to ensure thread safety" OFF) -if(THREAD_SAFE) - add_definitions(-DCEREAL_THREAD_SAFE=1) - set(CEREAL_THREAD_LIBS "pthread") -else() - set(CEREAL_THREAD_LIBS "") -endif() - -if(MSVC) - set(CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} /bigobj /W3 /WX") -else() - set(CMAKE_CXX_FLAGS "-Wall -g -Wextra -Wshadow -pedantic -Wold-style-cast ${CMAKE_CXX_FLAGS}") - option(WITH_WERROR "Compile with '-Werror' C++ compiler flag" ON) - if(WITH_WERROR) - set(CMAKE_CXX_FLAGS "-Werror ${CMAKE_CXX_FLAGS}") - endif(WITH_WERROR) - - option(CLANG_USE_LIBCPP "Use libc++ for clang compilation" OFF) - if(CLANG_USE_LIBCPP) - set(CMAKE_CXX_FLAGS "-stdlib=libc++ ${CMAKE_CXX_FLAGS}") - set(CMAKE_EXE_LINKER_FLAGS "${CMAKE_EXE_LINKER_FLAGS} -stdlib=libc++ -lc++abi") - endif() - - if(CMAKE_VERSION VERSION_LESS 3.1) - set(CMAKE_CXX_FLAGS "-std=c++11 ${CMAKE_CXX_FLAGS}") - else() - if(NOT DEFINED CMAKE_CXX_STANDARD OR CMAKE_CXX_STANDARD STREQUAL "98") - set(CMAKE_CXX_STANDARD 11) - endif() - - if(CMAKE_CXX_STANDARD GREATER 14) - cmake_minimum_required(VERSION 3.8) - endif() - - set(CMAKE_CXX_STANDARD_REQUIRED ON) - endif() - -endif() - -if(NOT CMAKE_VERSION VERSION_LESS 3.0) - add_library(cereal INTERFACE) - target_include_directories(cereal INTERFACE - $ - $ - ) - install(TARGETS cereal EXPORT cereal - DESTINATION lib) # ignored - install(EXPORT cereal FILE cereal-config.cmake - DESTINATION share/cmake/cereal) - install(DIRECTORY include/cereal DESTINATION include) -endif() - -if(JUST_INSTALL_CEREAL) - return() -endif() - -include_directories(./include) - -if(NOT CMAKE_VERSION VERSION_LESS 3.12) - cmake_policy(VERSION 3.12) -endif() - -# Boost serialization for performance sandbox -find_package(Boost COMPONENTS serialization) - -if(Boost_FOUND) - include_directories(SYSTEM ${Boost_INCLUDE_DIRS}) -endif(Boost_FOUND) - -enable_testing() -add_subdirectory(unittests) - -add_subdirectory(sandbox) - -add_subdirectory(doc) diff --git a/lib/cereal-1.3.0/LICENSE b/lib/cereal-1.3.0/LICENSE deleted file mode 100644 index acc4fd8a3..000000000 --- a/lib/cereal-1.3.0/LICENSE +++ /dev/null @@ -1,24 +0,0 @@ -Copyright (c) 2014, Randolph Voorhies, Shane Grant -All rights reserved. - -Redistribution and use in source and binary forms, with or without -modification, are permitted provided that the following conditions are met: - * Redistributions of source code must retain the above copyright - notice, this list of conditions and the following disclaimer. - * Redistributions in binary form must reproduce the above copyright - notice, this list of conditions and the following disclaimer in the - documentation and/or other materials provided with the distribution. - * Neither the name of cereal nor the - names of its contributors may be used to endorse or promote products - derived from this software without specific prior written permission. - -THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND -ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED -WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE -DISCLAIMED. IN NO EVENT SHALL RANDOLPH VOORHIES OR SHANE GRANT BE LIABLE FOR ANY -DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES -(INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; -LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND -ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT -(INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS -SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. diff --git a/lib/cereal-1.3.0/README.md b/lib/cereal-1.3.0/README.md deleted file mode 100644 index dd46c292a..000000000 --- a/lib/cereal-1.3.0/README.md +++ /dev/null @@ -1,85 +0,0 @@ -cereal - A C++11 library for serialization -========================================== - -

cereal is a header-only C++11 serialization library. cereal takes arbitrary data types and reversibly turns them into different representations, such as compact binary encodings, XML, or JSON. cereal was designed to be fast, light-weight, and easy to extend - it has no external dependencies and can be easily bundled with other code or used standalone.

- -### cereal has great documentation - -Looking for more information on how cereal works and its documentation? Visit [cereal's web page](http://USCiLab.github.com/cereal) to get the latest information. - -### cereal is easy to use - -Installation and use of of cereal is fully documented on the [main web page](http://USCiLab.github.com/cereal), but this is a quick and dirty version: - -* Download cereal and place the headers somewhere your code can see them -* Write serialization functions for your custom types or use the built in support for the standard library cereal provides -* Use the serialization archives to load and save data - -```cpp -#include -#include -#include -#include - -struct MyRecord -{ - uint8_t x, y; - float z; - - template - void serialize( Archive & ar ) - { - ar( x, y, z ); - } -}; - -struct SomeData -{ - int32_t id; - std::shared_ptr> data; - - template - void save( Archive & ar ) const - { - ar( data ); - } - - template - void load( Archive & ar ) - { - static int32_t idGen = 0; - id = idGen++; - ar( data ); - } -}; - -int main() -{ - std::ofstream os("out.cereal", std::ios::binary); - cereal::BinaryOutputArchive archive( os ); - - SomeData myData; - archive( myData ); - - return 0; -} -``` - -### cereal has a mailing list - -Either get in touch over email or [on the web](https://groups.google.com/forum/#!forum/cerealcpp). - - - -## cereal has a permissive license - -cereal is licensed under the [BSD license](http://opensource.org/licenses/BSD-3-Clause). - -## cereal build status - -* master : [![Build Status](https://travis-ci.com/USCiLab/cereal.svg?branch=master)](https://travis-ci.com/USCiLab/cereal) -[![Build status](https://ci.appveyor.com/api/projects/status/91aou6smj36or0vb/branch/master?svg=true)](https://ci.appveyor.com/project/AzothAmmo/cereal/branch/master) - ---- - -Were you looking for the Haskell cereal? Go here. diff --git a/lib/cereal-1.3.0/appveyor.yml b/lib/cereal-1.3.0/appveyor.yml deleted file mode 100644 index 5371cd479..000000000 --- a/lib/cereal-1.3.0/appveyor.yml +++ /dev/null @@ -1,44 +0,0 @@ -# can use variables like {build} and {branch} -version: 1.2.{build} -pull_requests: - do_not_increment_build_number: true - -branches: - only: - - master - -configuration: - - Debug - - Release - -environment: - matrix: - - APPVEYOR_BUILD_WORKER_IMAGE: Visual Studio 2013 - VS_VERSION_MAJOR: 12 - BOOST_ROOT: C:\Libraries\boost_1_58_0 - - APPVEYOR_BUILD_WORKER_IMAGE: Visual Studio 2015 - VS_VERSION_MAJOR: 14 - BOOST_ROOT: C:\Libraries\boost_1_60_0 - - APPVEYOR_BUILD_WORKER_IMAGE: Visual Studio 2017 - VS_VERSION_MAJOR: 15 - BOOST_ROOT: C:\Libraries\boost_1_66_0 - # - APPVEYOR_BUILD_WORKER_IMAGE: Visual Studio 2019 Preview - # VS_VERSION_MAJOR: 16 - # BOOST_ROOT: C:\Libraries\boost_1_66_0 - -platform: - - Win32 - - x64 - -before_build: "scripts\\appveyor.bat" - -build: - parallel: true - project: build/cereal.sln - verbosity: minimal - -test_script: "scripts\\appveyor.bat test" - -artifacts: - - path: build\Testing - - path: out diff --git a/lib/cereal-1.3.0/doc/CMakeLists.txt b/lib/cereal-1.3.0/doc/CMakeLists.txt deleted file mode 100644 index ec0316e97..000000000 --- a/lib/cereal-1.3.0/doc/CMakeLists.txt +++ /dev/null @@ -1,18 +0,0 @@ -find_package(Doxygen) -if(DOXYGEN_FOUND) - - configure_file("${CMAKE_CURRENT_SOURCE_DIR}/doxygen.in" "${CMAKE_CURRENT_BINARY_DIR}/doxygen.cfg" @ONLY) - add_custom_target(doc - COMMAND ${DOXYGEN_EXECUTABLE} "${CMAKE_CURRENT_BINARY_DIR}/doxygen.cfg" - WORKING_DIRECTORY "${CMAKE_CURRENT_BINARY_DIR}/.." - COMMENT "Generating API documentation with Doxygen" VERBATIM - ) - - configure_file("${CMAKE_CURRENT_SOURCE_DIR}/../scripts/updatedoc.in" "${CMAKE_CURRENT_BINARY_DIR}/updatedoc.sh" @ONLY) - add_custom_target(update-doc - COMMAND "${CMAKE_CURRENT_BINARY_DIR}/updatedoc.sh" - DEPENDS doc - COMMENT "Copying documentation to gh-pages branch" VERBATIM - ) - -endif(DOXYGEN_FOUND) \ No newline at end of file diff --git a/lib/cereal-1.3.0/doc/DoxygenLayout.xml b/lib/cereal-1.3.0/doc/DoxygenLayout.xml deleted file mode 100644 index 819c4f46c..000000000 --- a/lib/cereal-1.3.0/doc/DoxygenLayout.xml +++ /dev/null @@ -1,190 +0,0 @@ - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - diff --git a/lib/cereal-1.3.0/doc/doxygen.in b/lib/cereal-1.3.0/doc/doxygen.in deleted file mode 100644 index ddf1398b9..000000000 --- a/lib/cereal-1.3.0/doc/doxygen.in +++ /dev/null @@ -1,1870 +0,0 @@ -# Doxyfile 1.8.3.1 - -# This file describes the settings to be used by the documentation system -# doxygen (www.doxygen.org) for a project. -# -# All text after a hash (#) is considered a comment and will be ignored. -# The format is: -# TAG = value [value, ...] -# For lists items can also be appended using: -# TAG += value [value, ...] -# Values that contain spaces should be placed between quotes (" "). - -#--------------------------------------------------------------------------- -# Project related configuration options -#--------------------------------------------------------------------------- - -# This tag specifies the encoding used for all characters in the config file -# that follow. The default is UTF-8 which is also the encoding used for all -# text before the first occurrence of this tag. Doxygen uses libiconv (or the -# iconv built into libc) for the transcoding. See -# http://www.gnu.org/software/libiconv for the list of possible encodings. - -DOXYFILE_ENCODING = UTF-8 - -# The PROJECT_NAME tag is a single word (or sequence of words) that should -# identify the project. Note that if you do not use Doxywizard you need -# to put quotes around the project name if it contains spaces. - -PROJECT_NAME = "cereal" - -# The PROJECT_NUMBER tag can be used to enter a project or revision number. -# This could be handy for archiving the generated documentation or -# if some version control system is used. - -PROJECT_NUMBER = - -# Using the PROJECT_BRIEF tag one can provide an optional one line description -# for a project that appears at the top of each page and should give viewer -# a quick idea about the purpose of the project. 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Doxygen will use this -# information to generate all constant output in the proper language. -# The default language is English, other supported languages are: -# Afrikaans, Arabic, Brazilian, Catalan, Chinese, Chinese-Traditional, -# Croatian, Czech, Danish, Dutch, Esperanto, Farsi, Finnish, French, German, -# Greek, Hungarian, Italian, Japanese, Japanese-en (Japanese with English -# messages), Korean, Korean-en, Lithuanian, Norwegian, Macedonian, Persian, -# Polish, Portuguese, Romanian, Russian, Serbian, Serbian-Cyrillic, Slovak, -# Slovene, Spanish, Swedish, Ukrainian, and Vietnamese. - -OUTPUT_LANGUAGE = English - -# If the BRIEF_MEMBER_DESC tag is set to YES (the default) Doxygen will -# include brief member descriptions after the members that are listed in -# the file and class documentation (similar to JavaDoc). -# Set to NO to disable this. - -BRIEF_MEMBER_DESC = YES - -# If the REPEAT_BRIEF tag is set to YES (the default) Doxygen will prepend -# the brief description of a member or function before the detailed description. -# Note: if both HIDE_UNDOC_MEMBERS and BRIEF_MEMBER_DESC are set to NO, the -# brief descriptions will be completely suppressed. - -REPEAT_BRIEF = YES - -# This tag implements a quasi-intelligent brief description abbreviator -# that is used to form the text in various listings. 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This can be useful if your file system -# doesn't support long names like on DOS, Mac, or CD-ROM. - -SHORT_NAMES = NO - -# If the JAVADOC_AUTOBRIEF tag is set to YES then Doxygen -# will interpret the first line (until the first dot) of a JavaDoc-style -# comment as the brief description. If set to NO, the JavaDoc -# comments will behave just like regular Qt-style comments -# (thus requiring an explicit @brief command for a brief description.) - -JAVADOC_AUTOBRIEF = NO - -# If the QT_AUTOBRIEF tag is set to YES then Doxygen will -# interpret the first line (until the first dot) of a Qt-style -# comment as the brief description. If set to NO, the comments -# will behave just like regular Qt-style comments (thus requiring -# an explicit \brief command for a brief description.) - -QT_AUTOBRIEF = NO - -# The MULTILINE_CPP_IS_BRIEF tag can be set to YES to make Doxygen -# treat a multi-line C++ special comment block (i.e. a block of //! or /// -# comments) as a brief description. This used to be the default behaviour. -# The new default is to treat a multi-line C++ comment block as a detailed -# description. Set this tag to YES if you prefer the old behaviour instead. - -MULTILINE_CPP_IS_BRIEF = NO - -# If the INHERIT_DOCS tag is set to YES (the default) then an undocumented -# member inherits the documentation from any documented member that it -# re-implements. - -INHERIT_DOCS = YES - -# If the SEPARATE_MEMBER_PAGES tag is set to YES, then doxygen will produce -# a new page for each member. If set to NO, the documentation of a member will -# be part of the file/class/namespace that contains it. - -SEPARATE_MEMBER_PAGES = NO - -# The TAB_SIZE tag can be used to set the number of spaces in a tab. -# Doxygen uses this value to replace tabs by spaces in code fragments. - -TAB_SIZE = 2 - -# This tag can be used to specify a number of aliases that acts -# as commands in the documentation. An alias has the form "name=value". -# For example adding "sideeffect=\par Side Effects:\n" will allow you to -# put the command \sideeffect (or @sideeffect) in the documentation, which -# will result in a user-defined paragraph with heading "Side Effects:". -# You can put \n's in the value part of an alias to insert newlines. - -ALIASES = - -# This tag can be used to specify a number of word-keyword mappings (TCL only). -# A mapping has the form "name=value". For example adding -# "class=itcl::class" will allow you to use the command class in the -# itcl::class meaning. - -TCL_SUBST = - -# Set the OPTIMIZE_OUTPUT_FOR_C tag to YES if your project consists of C -# sources only. Doxygen will then generate output that is more tailored for C. -# For instance, some of the names that are used will be different. The list -# of all members will be omitted, etc. - -OPTIMIZE_OUTPUT_FOR_C = NO - -# Set the OPTIMIZE_OUTPUT_JAVA tag to YES if your project consists of Java -# sources only. Doxygen will then generate output that is more tailored for -# Java. For instance, namespaces will be presented as packages, qualified -# scopes will look different, etc. - -OPTIMIZE_OUTPUT_JAVA = NO - -# Set the OPTIMIZE_FOR_FORTRAN tag to YES if your project consists of Fortran -# sources only. Doxygen will then generate output that is more tailored for -# Fortran. - -OPTIMIZE_FOR_FORTRAN = NO - -# Set the OPTIMIZE_OUTPUT_VHDL tag to YES if your project consists of VHDL -# sources. Doxygen will then generate output that is tailored for -# VHDL. - -OPTIMIZE_OUTPUT_VHDL = NO - -# Doxygen selects the parser to use depending on the extension of the files it -# parses. With this tag you can assign which parser to use for a given -# extension. Doxygen has a built-in mapping, but you can override or extend it -# using this tag. The format is ext=language, where ext is a file extension, -# and language is one of the parsers supported by doxygen: IDL, Java, -# Javascript, CSharp, C, C++, D, PHP, Objective-C, Python, Fortran, VHDL, C, -# C++. For instance to make doxygen treat .inc files as Fortran files (default -# is PHP), and .f files as C (default is Fortran), use: inc=Fortran f=C. Note -# that for custom extensions you also need to set FILE_PATTERNS otherwise the -# files are not read by doxygen. - -EXTENSION_MAPPING = - -# If MARKDOWN_SUPPORT is enabled (the default) then doxygen pre-processes all -# comments according to the Markdown format, which allows for more readable -# documentation. See http://daringfireball.net/projects/markdown/ for details. -# The output of markdown processing is further processed by doxygen, so you -# can mix doxygen, HTML, and XML commands with Markdown formatting. -# Disable only in case of backward compatibilities issues. - -MARKDOWN_SUPPORT = YES - -# When enabled doxygen tries to link words that correspond to documented classes, -# or namespaces to their corresponding documentation. Such a link can be -# prevented in individual cases by by putting a % sign in front of the word or -# globally by setting AUTOLINK_SUPPORT to NO. - -AUTOLINK_SUPPORT = YES - -# If you use STL classes (i.e. std::string, std::vector, etc.) but do not want -# to include (a tag file for) the STL sources as input, then you should -# set this tag to YES in order to let doxygen match functions declarations and -# definitions whose arguments contain STL classes (e.g. func(std::string); v.s. -# func(std::string) {}). This also makes the inheritance and collaboration -# diagrams that involve STL classes more complete and accurate. - -BUILTIN_STL_SUPPORT = YES - -# If you use Microsoft's C++/CLI language, you should set this option to YES to -# enable parsing support. - -CPP_CLI_SUPPORT = NO - -# Set the SIP_SUPPORT tag to YES if your project consists of sip sources only. -# Doxygen will parse them like normal C++ but will assume all classes use public -# instead of private inheritance when no explicit protection keyword is present. - -SIP_SUPPORT = NO - -# For Microsoft's IDL there are propget and propput attributes to indicate -# getter and setter methods for a property. Setting this option to YES (the -# default) will make doxygen replace the get and set methods by a property in -# the documentation. This will only work if the methods are indeed getting or -# setting a simple type. If this is not the case, or you want to show the -# methods anyway, you should set this option to NO. - -IDL_PROPERTY_SUPPORT = YES - -# If member grouping is used in the documentation and the DISTRIBUTE_GROUP_DOC -# tag is set to YES, then doxygen will reuse the documentation of the first -# member in the group (if any) for the other members of the group. By default -# all members of a group must be documented explicitly. - -DISTRIBUTE_GROUP_DOC = NO - -# Set the SUBGROUPING tag to YES (the default) to allow class member groups of -# the same type (for instance a group of public functions) to be put as a -# subgroup of that type (e.g. under the Public Functions section). Set it to -# NO to prevent subgrouping. Alternatively, this can be done per class using -# the \nosubgrouping command. - -SUBGROUPING = YES - -# When the INLINE_GROUPED_CLASSES tag is set to YES, classes, structs and -# unions are shown inside the group in which they are included (e.g. using -# @ingroup) instead of on a separate page (for HTML and Man pages) or -# section (for LaTeX and RTF). - -INLINE_GROUPED_CLASSES = NO - -# When the INLINE_SIMPLE_STRUCTS tag is set to YES, structs, classes, and -# unions with only public data fields will be shown inline in the documentation -# of the scope in which they are defined (i.e. file, namespace, or group -# documentation), provided this scope is documented. If set to NO (the default), -# structs, classes, and unions are shown on a separate page (for HTML and Man -# pages) or section (for LaTeX and RTF). - -INLINE_SIMPLE_STRUCTS = NO - -# When TYPEDEF_HIDES_STRUCT is enabled, a typedef of a struct, union, or enum -# is documented as struct, union, or enum with the name of the typedef. So -# typedef struct TypeS {} TypeT, will appear in the documentation as a struct -# with name TypeT. When disabled the typedef will appear as a member of a file, -# namespace, or class. And the struct will be named TypeS. This can typically -# be useful for C code in case the coding convention dictates that all compound -# types are typedef'ed and only the typedef is referenced, never the tag name. - -TYPEDEF_HIDES_STRUCT = NO - -# The SYMBOL_CACHE_SIZE determines the size of the internal cache use to -# determine which symbols to keep in memory and which to flush to disk. -# When the cache is full, less often used symbols will be written to disk. -# For small to medium size projects (<1000 input files) the default value is -# probably good enough. For larger projects a too small cache size can cause -# doxygen to be busy swapping symbols to and from disk most of the time -# causing a significant performance penalty. -# If the system has enough physical memory increasing the cache will improve the -# performance by keeping more symbols in memory. Note that the value works on -# a logarithmic scale so increasing the size by one will roughly double the -# memory usage. The cache size is given by this formula: -# 2^(16+SYMBOL_CACHE_SIZE). The valid range is 0..9, the default is 0, -# corresponding to a cache size of 2^16 = 65536 symbols. - -#SYMBOL_CACHE_SIZE = 0 - -# Similar to the SYMBOL_CACHE_SIZE the size of the symbol lookup cache can be -# set using LOOKUP_CACHE_SIZE. This cache is used to resolve symbols given -# their name and scope. Since this can be an expensive process and often the -# same symbol appear multiple times in the code, doxygen keeps a cache of -# pre-resolved symbols. If the cache is too small doxygen will become slower. -# If the cache is too large, memory is wasted. The cache size is given by this -# formula: 2^(16+LOOKUP_CACHE_SIZE). The valid range is 0..9, the default is 0, -# corresponding to a cache size of 2^16 = 65536 symbols. - -LOOKUP_CACHE_SIZE = 0 - -#--------------------------------------------------------------------------- -# Build related configuration options -#--------------------------------------------------------------------------- - -# If the EXTRACT_ALL tag is set to YES doxygen will assume all entities in -# documentation are documented, even if no documentation was available. -# Private class members and static file members will be hidden unless -# the EXTRACT_PRIVATE and EXTRACT_STATIC tags are set to YES - -EXTRACT_ALL = NO - -# If the EXTRACT_PRIVATE tag is set to YES all private members of a class -# will be included in the documentation. - -EXTRACT_PRIVATE = NO - -# If the EXTRACT_PACKAGE tag is set to YES all members with package or internal -# scope will be included in the documentation. - -EXTRACT_PACKAGE = NO - -# If the EXTRACT_STATIC tag is set to YES all static members of a file -# will be included in the documentation. - -EXTRACT_STATIC = NO - -# If the EXTRACT_LOCAL_CLASSES tag is set to YES classes (and structs) -# defined locally in source files will be included in the documentation. -# If set to NO only classes defined in header files are included. - -EXTRACT_LOCAL_CLASSES = YES - -# This flag is only useful for Objective-C code. When set to YES local -# methods, which are defined in the implementation section but not in -# the interface are included in the documentation. -# If set to NO (the default) only methods in the interface are included. - -EXTRACT_LOCAL_METHODS = NO - -# If this flag is set to YES, the members of anonymous namespaces will be -# extracted and appear in the documentation as a namespace called -# 'anonymous_namespace{file}', where file will be replaced with the base -# name of the file that contains the anonymous namespace. By default -# anonymous namespaces are hidden. - -EXTRACT_ANON_NSPACES = NO - -# If the HIDE_UNDOC_MEMBERS tag is set to YES, Doxygen will hide all -# undocumented members of documented classes, files or namespaces. -# If set to NO (the default) these members will be included in the -# various overviews, but no documentation section is generated. -# This option has no effect if EXTRACT_ALL is enabled. - -HIDE_UNDOC_MEMBERS = NO - -# If the HIDE_UNDOC_CLASSES tag is set to YES, Doxygen will hide all -# undocumented classes that are normally visible in the class hierarchy. -# If set to NO (the default) these classes will be included in the various -# overviews. This option has no effect if EXTRACT_ALL is enabled. - -HIDE_UNDOC_CLASSES = NO - -# If the HIDE_FRIEND_COMPOUNDS tag is set to YES, Doxygen will hide all -# friend (class|struct|union) declarations. -# If set to NO (the default) these declarations will be included in the -# documentation. - -HIDE_FRIEND_COMPOUNDS = NO - -# If the HIDE_IN_BODY_DOCS tag is set to YES, Doxygen will hide any -# documentation blocks found inside the body of a function. -# If set to NO (the default) these blocks will be appended to the -# function's detailed documentation block. - -HIDE_IN_BODY_DOCS = NO - -# The INTERNAL_DOCS tag determines if documentation -# that is typed after a \internal command is included. If the tag is set -# to NO (the default) then the documentation will be excluded. -# Set it to YES to include the internal documentation. - -INTERNAL_DOCS = NO - -# If the CASE_SENSE_NAMES tag is set to NO then Doxygen will only generate -# file names in lower-case letters. If set to YES upper-case letters are also -# allowed. This is useful if you have classes or files whose names only differ -# in case and if your file system supports case sensitive file names. Windows -# and Mac users are advised to set this option to NO. - -CASE_SENSE_NAMES = YES - -# If the HIDE_SCOPE_NAMES tag is set to NO (the default) then Doxygen -# will show members with their full class and namespace scopes in the -# documentation. If set to YES the scope will be hidden. - -HIDE_SCOPE_NAMES = NO - -# If the SHOW_INCLUDE_FILES tag is set to YES (the default) then Doxygen -# will put a list of the files that are included by a file in the documentation -# of that file. - -SHOW_INCLUDE_FILES = YES - -# If the FORCE_LOCAL_INCLUDES tag is set to YES then Doxygen -# will list include files with double quotes in the documentation -# rather than with sharp brackets. - -FORCE_LOCAL_INCLUDES = NO - -# If the INLINE_INFO tag is set to YES (the default) then a tag [inline] -# is inserted in the documentation for inline members. - -INLINE_INFO = YES - -# If the SORT_MEMBER_DOCS tag is set to YES (the default) then doxygen -# will sort the (detailed) documentation of file and class members -# alphabetically by member name. If set to NO the members will appear in -# declaration order. - -SORT_MEMBER_DOCS = YES - -# If the SORT_BRIEF_DOCS tag is set to YES then doxygen will sort the -# brief documentation of file, namespace and class members alphabetically -# by member name. If set to NO (the default) the members will appear in -# declaration order. - -SORT_BRIEF_DOCS = NO - -# If the SORT_MEMBERS_CTORS_1ST tag is set to YES then doxygen -# will sort the (brief and detailed) documentation of class members so that -# constructors and destructors are listed first. If set to NO (the default) -# the constructors will appear in the respective orders defined by -# SORT_MEMBER_DOCS and SORT_BRIEF_DOCS. -# This tag will be ignored for brief docs if SORT_BRIEF_DOCS is set to NO -# and ignored for detailed docs if SORT_MEMBER_DOCS is set to NO. - -SORT_MEMBERS_CTORS_1ST = NO - -# If the SORT_GROUP_NAMES tag is set to YES then doxygen will sort the -# hierarchy of group names into alphabetical order. If set to NO (the default) -# the group names will appear in their defined order. - -SORT_GROUP_NAMES = NO - -# If the SORT_BY_SCOPE_NAME tag is set to YES, the class list will be -# sorted by fully-qualified names, including namespaces. If set to -# NO (the default), the class list will be sorted only by class name, -# not including the namespace part. -# Note: This option is not very useful if HIDE_SCOPE_NAMES is set to YES. -# Note: This option applies only to the class list, not to the -# alphabetical list. - -SORT_BY_SCOPE_NAME = NO - -# If the STRICT_PROTO_MATCHING option is enabled and doxygen fails to -# do proper type resolution of all parameters of a function it will reject a -# match between the prototype and the implementation of a member function even -# if there is only one candidate or it is obvious which candidate to choose -# by doing a simple string match. By disabling STRICT_PROTO_MATCHING doxygen -# will still accept a match between prototype and implementation in such cases. - -STRICT_PROTO_MATCHING = NO - -# The GENERATE_TODOLIST tag can be used to enable (YES) or -# disable (NO) the todo list. This list is created by putting \todo -# commands in the documentation. - -GENERATE_TODOLIST = YES - -# The GENERATE_TESTLIST tag can be used to enable (YES) or -# disable (NO) the test list. This list is created by putting \test -# commands in the documentation. - -GENERATE_TESTLIST = YES - -# The GENERATE_BUGLIST tag can be used to enable (YES) or -# disable (NO) the bug list. This list is created by putting \bug -# commands in the documentation. - -GENERATE_BUGLIST = YES - -# The GENERATE_DEPRECATEDLIST tag can be used to enable (YES) or -# disable (NO) the deprecated list. This list is created by putting -# \deprecated commands in the documentation. - -GENERATE_DEPRECATEDLIST= YES - -# The ENABLED_SECTIONS tag can be used to enable conditional -# documentation sections, marked by \if section-label ... \endif -# and \cond section-label ... \endcond blocks. - -ENABLED_SECTIONS = - -# The MAX_INITIALIZER_LINES tag determines the maximum number of lines -# the initial value of a variable or macro consists of for it to appear in -# the documentation. If the initializer consists of more lines than specified -# here it will be hidden. Use a value of 0 to hide initializers completely. -# The appearance of the initializer of individual variables and macros in the -# documentation can be controlled using \showinitializer or \hideinitializer -# command in the documentation regardless of this setting. - -MAX_INITIALIZER_LINES = 30 - -# Set the SHOW_USED_FILES tag to NO to disable the list of files generated -# at the bottom of the documentation of classes and structs. If set to YES the -# list will mention the files that were used to generate the documentation. - -SHOW_USED_FILES = YES - -# Set the SHOW_FILES tag to NO to disable the generation of the Files page. -# This will remove the Files entry from the Quick Index and from the -# Folder Tree View (if specified). The default is YES. - -SHOW_FILES = YES - -# Set the SHOW_NAMESPACES tag to NO to disable the generation of the -# Namespaces page. -# This will remove the Namespaces entry from the Quick Index -# and from the Folder Tree View (if specified). The default is YES. - -SHOW_NAMESPACES = YES - -# The FILE_VERSION_FILTER tag can be used to specify a program or script that -# doxygen should invoke to get the current version for each file (typically from -# the version control system). Doxygen will invoke the program by executing (via -# popen()) the command , where is the value of -# the FILE_VERSION_FILTER tag, and is the name of an input file -# provided by doxygen. Whatever the program writes to standard output -# is used as the file version. See the manual for examples. - -FILE_VERSION_FILTER = - -# The LAYOUT_FILE tag can be used to specify a layout file which will be parsed -# by doxygen. The layout file controls the global structure of the generated -# output files in an output format independent way. To create the layout file -# that represents doxygen's defaults, run doxygen with the -l option. -# You can optionally specify a file name after the option, if omitted -# DoxygenLayout.xml will be used as the name of the layout file. - -LAYOUT_FILE = "@CMAKE_CURRENT_SOURCE_DIR@/DoxygenLayout.xml" - -# The CITE_BIB_FILES tag can be used to specify one or more bib files -# containing the references data. This must be a list of .bib files. The -# .bib extension is automatically appended if omitted. Using this command -# requires the bibtex tool to be installed. See also -# http://en.wikipedia.org/wiki/BibTeX for more info. For LaTeX the style -# of the bibliography can be controlled using LATEX_BIB_STYLE. To use this -# feature you need bibtex and perl available in the search path. Do not use -# file names with spaces, bibtex cannot handle them. - -CITE_BIB_FILES = - -#--------------------------------------------------------------------------- -# configuration options related to warning and progress messages -#--------------------------------------------------------------------------- - -# The QUIET tag can be used to turn on/off the messages that are generated -# by doxygen. Possible values are YES and NO. If left blank NO is used. - -QUIET = YES - -# The WARNINGS tag can be used to turn on/off the warning messages that are -# generated by doxygen. Possible values are YES and NO. If left blank -# NO is used. - -WARNINGS = YES - -# If WARN_IF_UNDOCUMENTED is set to YES, then doxygen will generate warnings -# for undocumented members. If EXTRACT_ALL is set to YES then this flag will -# automatically be disabled. - -WARN_IF_UNDOCUMENTED = NO - -# If WARN_IF_DOC_ERROR is set to YES, doxygen will generate warnings for -# potential errors in the documentation, such as not documenting some -# parameters in a documented function, or documenting parameters that -# don't exist or using markup commands wrongly. - -WARN_IF_DOC_ERROR = YES - -# The WARN_NO_PARAMDOC option can be enabled to get warnings for -# functions that are documented, but have no documentation for their parameters -# or return value. If set to NO (the default) doxygen will only warn about -# wrong or incomplete parameter documentation, but not about the absence of -# documentation. - -WARN_NO_PARAMDOC = NO - -# The WARN_FORMAT tag determines the format of the warning messages that -# doxygen can produce. The string should contain the $file, $line, and $text -# tags, which will be replaced by the file and line number from which the -# warning originated and the warning text. Optionally the format may contain -# $version, which will be replaced by the version of the file (if it could -# be obtained via FILE_VERSION_FILTER) - -WARN_FORMAT = "$file:$line: $text" - -# The WARN_LOGFILE tag can be used to specify a file to which warning -# and error messages should be written. If left blank the output is written -# to stderr. - -WARN_LOGFILE = - -#--------------------------------------------------------------------------- -# configuration options related to the input files -#--------------------------------------------------------------------------- - -# The INPUT tag can be used to specify the files and/or directories that contain -# documented source files. You may enter file names like "myfile.cpp" or -# directories like "/usr/src/myproject". Separate the files or directories -# with spaces. - -INPUT = @CMAKE_CURRENT_SOURCE_DIR@/../include @CMAKE_CURRENT_SOURCE_DIR@/ - -# This tag can be used to specify the character encoding of the source files -# that doxygen parses. Internally doxygen uses the UTF-8 encoding, which is -# also the default input encoding. Doxygen uses libiconv (or the iconv built -# into libc) for the transcoding. See http://www.gnu.org/software/libiconv for -# the list of possible encodings. - -INPUT_ENCODING = UTF-8 - -# If the value of the INPUT tag contains directories, you can use the -# FILE_PATTERNS tag to specify one or more wildcard pattern (like *.cpp -# and *.h) to filter out the source-files in the directories. If left -# blank the following patterns are tested: -# *.c *.cc *.cxx *.cpp *.c++ *.d *.java *.ii *.ixx *.ipp *.i++ *.inl *.h *.hh -# *.hxx *.hpp *.h++ *.idl *.odl *.cs *.php *.php3 *.inc *.m *.mm *.dox *.py -# *.f90 *.f *.for *.vhd *.vhdl - -FILE_PATTERNS = *.hpp -FILE_PATTERNS += *.dox - -# The RECURSIVE tag can be used to turn specify whether or not subdirectories -# should be searched for input files as well. Possible values are YES and NO. -# If left blank NO is used. - -RECURSIVE = YES - -# The EXCLUDE tag can be used to specify files and/or directories that should be -# excluded from the INPUT source files. This way you can easily exclude a -# subdirectory from a directory tree whose root is specified with the INPUT tag. -# Note that relative paths are relative to the directory from which doxygen is -# run. - -EXCLUDE = @CMAKE_CURRENT_SOURCE_DIR@/../external - -# The EXCLUDE_SYMLINKS tag can be used to select whether or not files or -# directories that are symbolic links (a Unix file system feature) are excluded -# from the input. - -EXCLUDE_SYMLINKS = NO - -# If the value of the INPUT tag contains directories, you can use the -# EXCLUDE_PATTERNS tag to specify one or more wildcard patterns to exclude -# certain files from those directories. Note that the wildcards are matched -# against the file with absolute path, so to exclude all test directories -# for example use the pattern */test/* - -EXCLUDE_PATTERNS = .* *.cpp */external/* - -# The EXCLUDE_SYMBOLS tag can be used to specify one or more symbol names -# (namespaces, classes, functions, etc.) that should be excluded from the -# output. The symbol name can be a fully qualified name, a word, or if the -# wildcard * is used, a substring. Examples: ANamespace, AClass, -# AClass::ANamespace, ANamespace::*Test - -EXCLUDE_SYMBOLS = - -# The EXAMPLE_PATH tag can be used to specify one or more files or -# directories that contain example code fragments that are included (see -# the \include command). - -EXAMPLE_PATH = - -# If the value of the EXAMPLE_PATH tag contains directories, you can use the -# EXAMPLE_PATTERNS tag to specify one or more wildcard pattern (like *.cpp -# and *.h) to filter out the source-files in the directories. If left -# blank all files are included. - -EXAMPLE_PATTERNS = - -# If the EXAMPLE_RECURSIVE tag is set to YES then subdirectories will be -# searched for input files to be used with the \include or \dontinclude -# commands irrespective of the value of the RECURSIVE tag. -# Possible values are YES and NO. If left blank NO is used. - -EXAMPLE_RECURSIVE = NO - -# The IMAGE_PATH tag can be used to specify one or more files or -# directories that contain image that are included in the documentation (see -# the \image command). - -IMAGE_PATH = - -# The INPUT_FILTER tag can be used to specify a program that doxygen should -# invoke to filter for each input file. Doxygen will invoke the filter program -# by executing (via popen()) the command , where -# is the value of the INPUT_FILTER tag, and is the name of an -# input file. Doxygen will then use the output that the filter program writes -# to standard output. -# If FILTER_PATTERNS is specified, this tag will be -# ignored. - -INPUT_FILTER = - -# The FILTER_PATTERNS tag can be used to specify filters on a per file pattern -# basis. -# Doxygen will compare the file name with each pattern and apply the -# filter if there is a match. -# The filters are a list of the form: -# pattern=filter (like *.cpp=my_cpp_filter). See INPUT_FILTER for further -# info on how filters are used. If FILTER_PATTERNS is empty or if -# non of the patterns match the file name, INPUT_FILTER is applied. - -FILTER_PATTERNS = - -# If the FILTER_SOURCE_FILES tag is set to YES, the input filter (if set using -# INPUT_FILTER) will be used to filter the input files when producing source -# files to browse (i.e. when SOURCE_BROWSER is set to YES). - -FILTER_SOURCE_FILES = NO - -# The FILTER_SOURCE_PATTERNS tag can be used to specify source filters per file -# pattern. A pattern will override the setting for FILTER_PATTERN (if any) -# and it is also possible to disable source filtering for a specific pattern -# using *.ext= (so without naming a filter). This option only has effect when -# FILTER_SOURCE_FILES is enabled. - -FILTER_SOURCE_PATTERNS = - -# If the USE_MD_FILE_AS_MAINPAGE tag refers to the name of a markdown file that -# is part of the input, its contents will be placed on the main page (index.html). -# This can be useful if you have a project on for instance GitHub and want reuse -# the introduction page also for the doxygen output. - -USE_MDFILE_AS_MAINPAGE = - -#--------------------------------------------------------------------------- -# configuration options related to source browsing -#--------------------------------------------------------------------------- - -# If the SOURCE_BROWSER tag is set to YES then a list of source files will -# be generated. Documented entities will be cross-referenced with these sources. -# Note: To get rid of all source code in the generated output, make sure also -# VERBATIM_HEADERS is set to NO. - -SOURCE_BROWSER = NO - -# Setting the INLINE_SOURCES tag to YES will include the body -# of functions and classes directly in the documentation. - -INLINE_SOURCES = NO - -# Setting the STRIP_CODE_COMMENTS tag to YES (the default) will instruct -# doxygen to hide any special comment blocks from generated source code -# fragments. Normal C, C++ and Fortran comments will always remain visible. - -STRIP_CODE_COMMENTS = YES - -# If the REFERENCED_BY_RELATION tag is set to YES -# then for each documented function all documented -# functions referencing it will be listed. - -REFERENCED_BY_RELATION = NO - -# If the REFERENCES_RELATION tag is set to YES -# then for each documented function all documented entities -# called/used by that function will be listed. - -REFERENCES_RELATION = NO - -# If the REFERENCES_LINK_SOURCE tag is set to YES (the default) -# and SOURCE_BROWSER tag is set to YES, then the hyperlinks from -# functions in REFERENCES_RELATION and REFERENCED_BY_RELATION lists will -# link to the source code. -# Otherwise they will link to the documentation. - -REFERENCES_LINK_SOURCE = YES - -# If the USE_HTAGS tag is set to YES then the references to source code -# will point to the HTML generated by the htags(1) tool instead of doxygen -# built-in source browser. The htags tool is part of GNU's global source -# tagging system (see http://www.gnu.org/software/global/global.html). You -# will need version 4.8.6 or higher. - -USE_HTAGS = NO - -# If the VERBATIM_HEADERS tag is set to YES (the default) then Doxygen -# will generate a verbatim copy of the header file for each class for -# which an include is specified. Set to NO to disable this. - -VERBATIM_HEADERS = YES - -#--------------------------------------------------------------------------- -# configuration options related to the alphabetical class index -#--------------------------------------------------------------------------- - -# If the ALPHABETICAL_INDEX tag is set to YES, an alphabetical index -# of all compounds will be generated. Enable this if the project -# contains a lot of classes, structs, unions or interfaces. - -ALPHABETICAL_INDEX = YES - -# If the alphabetical index is enabled (see ALPHABETICAL_INDEX) then -# the COLS_IN_ALPHA_INDEX tag can be used to specify the number of columns -# in which this list will be split (can be a number in the range [1..20]) - -COLS_IN_ALPHA_INDEX = 5 - -# In case all classes in a project start with a common prefix, all -# classes will be put under the same header in the alphabetical index. -# The IGNORE_PREFIX tag can be used to specify one or more prefixes that -# should be ignored while generating the index headers. - -IGNORE_PREFIX = - -#--------------------------------------------------------------------------- -# configuration options related to the HTML output -#--------------------------------------------------------------------------- - -# If the GENERATE_HTML tag is set to YES (the default) Doxygen will -# generate HTML output. - -GENERATE_HTML = YES - -# The HTML_OUTPUT tag is used to specify where the HTML docs will be put. -# If a relative path is entered the value of OUTPUT_DIRECTORY will be -# put in front of it. If left blank `html' will be used as the default path. - -HTML_OUTPUT = html - -# The HTML_FILE_EXTENSION tag can be used to specify the file extension for -# each generated HTML page (for example: .htm,.php,.asp). If it is left blank -# doxygen will generate files with .html extension. - -HTML_FILE_EXTENSION = .html - -# The HTML_HEADER tag can be used to specify a personal HTML header for -# each generated HTML page. If it is left blank doxygen will generate a -# standard header. Note that when using a custom header you are responsible -# for the proper inclusion of any scripts and style sheets that doxygen -# needs, which is dependent on the configuration options used. -# It is advised to generate a default header using "doxygen -w html -# header.html footer.html stylesheet.css YourConfigFile" and then modify -# that header. Note that the header is subject to change so you typically -# have to redo this when upgrading to a newer version of doxygen or when -# changing the value of configuration settings such as GENERATE_TREEVIEW! - -HTML_HEADER = - -# The HTML_FOOTER tag can be used to specify a personal HTML footer for -# each generated HTML page. If it is left blank doxygen will generate a -# standard footer. - -HTML_FOOTER ="@CMAKE_CURRENT_SOURCE_DIR@/footer.html" - -# The HTML_STYLESHEET tag can be used to specify a user-defined cascading -# style sheet that is used by each HTML page. It can be used to -# fine-tune the look of the HTML output. If left blank doxygen will -# generate a default style sheet. Note that it is recommended to use -# HTML_EXTRA_STYLESHEET instead of this one, as it is more robust and this -# tag will in the future become obsolete. - -HTML_STYLESHEET = - -# The HTML_EXTRA_STYLESHEET tag can be used to specify an additional -# user-defined cascading style sheet that is included after the standard -# style sheets created by doxygen. Using this option one can overrule -# certain style aspects. This is preferred over using HTML_STYLESHEET -# since it does not replace the standard style sheet and is therefor more -# robust against future updates. Doxygen will copy the style sheet file to -# the output directory. - -HTML_EXTRA_STYLESHEET = - -# The HTML_EXTRA_FILES tag can be used to specify one or more extra images or -# other source files which should be copied to the HTML output directory. Note -# that these files will be copied to the base HTML output directory. Use the -# $relpath$ marker in the HTML_HEADER and/or HTML_FOOTER files to load these -# files. In the HTML_STYLESHEET file, use the file name only. Also note that -# the files will be copied as-is; there are no commands or markers available. - -HTML_EXTRA_FILES = - -# The HTML_COLORSTYLE_HUE tag controls the color of the HTML output. -# Doxygen will adjust the colors in the style sheet and background images -# according to this color. Hue is specified as an angle on a colorwheel, -# see http://en.wikipedia.org/wiki/Hue for more information. -# For instance the value 0 represents red, 60 is yellow, 120 is green, -# 180 is cyan, 240 is blue, 300 purple, and 360 is red again. -# The allowed range is 0 to 359. - -HTML_COLORSTYLE_HUE = 220 - -# The HTML_COLORSTYLE_SAT tag controls the purity (or saturation) of -# the colors in the HTML output. For a value of 0 the output will use -# grayscales only. A value of 255 will produce the most vivid colors. - -HTML_COLORSTYLE_SAT = 100 - -# The HTML_COLORSTYLE_GAMMA tag controls the gamma correction applied to -# the luminance component of the colors in the HTML output. Values below -# 100 gradually make the output lighter, whereas values above 100 make -# the output darker. The value divided by 100 is the actual gamma applied, -# so 80 represents a gamma of 0.8, The value 220 represents a gamma of 2.2, -# and 100 does not change the gamma. - -HTML_COLORSTYLE_GAMMA = 80 - -# If the HTML_TIMESTAMP tag is set to YES then the footer of each generated HTML -# page will contain the date and time when the page was generated. Setting -# this to NO can help when comparing the output of multiple runs. - -HTML_TIMESTAMP = YES - -# If the HTML_DYNAMIC_SECTIONS tag is set to YES then the generated HTML -# documentation will contain sections that can be hidden and shown after the -# page has loaded. - -HTML_DYNAMIC_SECTIONS = NO - -# With HTML_INDEX_NUM_ENTRIES one can control the preferred number of -# entries shown in the various tree structured indices initially; the user -# can expand and collapse entries dynamically later on. Doxygen will expand -# the tree to such a level that at most the specified number of entries are -# visible (unless a fully collapsed tree already exceeds this amount). -# So setting the number of entries 1 will produce a full collapsed tree by -# default. 0 is a special value representing an infinite number of entries -# and will result in a full expanded tree by default. - -HTML_INDEX_NUM_ENTRIES = 100 - -# If the GENERATE_DOCSET tag is set to YES, additional index files -# will be generated that can be used as input for Apple's Xcode 3 -# integrated development environment, introduced with OSX 10.5 (Leopard). -# To create a documentation set, doxygen will generate a Makefile in the -# HTML output directory. Running make will produce the docset in that -# directory and running "make install" will install the docset in -# ~/Library/Developer/Shared/Documentation/DocSets so that Xcode will find -# it at startup. -# See http://developer.apple.com/tools/creatingdocsetswithdoxygen.html -# for more information. - -GENERATE_DOCSET = NO - -# When GENERATE_DOCSET tag is set to YES, this tag determines the name of the -# feed. A documentation feed provides an umbrella under which multiple -# documentation sets from a single provider (such as a company or product suite) -# can be grouped. - -DOCSET_FEEDNAME = "Doxygen generated docs" - -# When GENERATE_DOCSET tag is set to YES, this tag specifies a string that -# should uniquely identify the documentation set bundle. This should be a -# reverse domain-name style string, e.g. com.mycompany.MyDocSet. Doxygen -# will append .docset to the name. - -DOCSET_BUNDLE_ID = org.doxygen.Project - -# When GENERATE_PUBLISHER_ID tag specifies a string that should uniquely -# identify the documentation publisher. This should be a reverse domain-name -# style string, e.g. com.mycompany.MyDocSet.documentation. - -DOCSET_PUBLISHER_ID = org.doxygen.Publisher - -# The GENERATE_PUBLISHER_NAME tag identifies the documentation publisher. - -DOCSET_PUBLISHER_NAME = Publisher - -# If the GENERATE_HTMLHELP tag is set to YES, additional index files -# will be generated that can be used as input for tools like the -# Microsoft HTML help workshop to generate a compiled HTML help file (.chm) -# of the generated HTML documentation. - -GENERATE_HTMLHELP = NO - -# If the GENERATE_HTMLHELP tag is set to YES, the CHM_FILE tag can -# be used to specify the file name of the resulting .chm file. You -# can add a path in front of the file if the result should not be -# written to the html output directory. - -CHM_FILE = - -# If the GENERATE_HTMLHELP tag is set to YES, the HHC_LOCATION tag can -# be used to specify the location (absolute path including file name) of -# the HTML help compiler (hhc.exe). If non-empty doxygen will try to run -# the HTML help compiler on the generated index.hhp. - -HHC_LOCATION = - -# If the GENERATE_HTMLHELP tag is set to YES, the GENERATE_CHI flag -# controls if a separate .chi index file is generated (YES) or that -# it should be included in the master .chm file (NO). - -GENERATE_CHI = NO - -# If the GENERATE_HTMLHELP tag is set to YES, the CHM_INDEX_ENCODING -# is used to encode HtmlHelp index (hhk), content (hhc) and project file -# content. - -CHM_INDEX_ENCODING = - -# If the GENERATE_HTMLHELP tag is set to YES, the BINARY_TOC flag -# controls whether a binary table of contents is generated (YES) or a -# normal table of contents (NO) in the .chm file. - -BINARY_TOC = NO - -# The TOC_EXPAND flag can be set to YES to add extra items for group members -# to the contents of the HTML help documentation and to the tree view. - -TOC_EXPAND = NO - -# If the GENERATE_QHP tag is set to YES and both QHP_NAMESPACE and -# QHP_VIRTUAL_FOLDER are set, an additional index file will be generated -# that can be used as input for Qt's qhelpgenerator to generate a -# Qt Compressed Help (.qch) of the generated HTML documentation. - -GENERATE_QHP = NO - -# If the QHG_LOCATION tag is specified, the QCH_FILE tag can -# be used to specify the file name of the resulting .qch file. -# The path specified is relative to the HTML output folder. - -QCH_FILE = - -# The QHP_NAMESPACE tag specifies the namespace to use when generating -# Qt Help Project output. For more information please see -# http://doc.trolltech.com/qthelpproject.html#namespace - -QHP_NAMESPACE = org.doxygen.Project - -# The QHP_VIRTUAL_FOLDER tag specifies the namespace to use when generating -# Qt Help Project output. For more information please see -# http://doc.trolltech.com/qthelpproject.html#virtual-folders - -QHP_VIRTUAL_FOLDER = doc - -# If QHP_CUST_FILTER_NAME is set, it specifies the name of a custom filter to -# add. For more information please see -# http://doc.trolltech.com/qthelpproject.html#custom-filters - -QHP_CUST_FILTER_NAME = - -# The QHP_CUST_FILT_ATTRS tag specifies the list of the attributes of the -# custom filter to add. For more information please see -# -# Qt Help Project / Custom Filters. - -QHP_CUST_FILTER_ATTRS = - -# The QHP_SECT_FILTER_ATTRS tag specifies the list of the attributes this -# project's -# filter section matches. -# -# Qt Help Project / Filter Attributes. - -QHP_SECT_FILTER_ATTRS = - -# If the GENERATE_QHP tag is set to YES, the QHG_LOCATION tag can -# be used to specify the location of Qt's qhelpgenerator. -# If non-empty doxygen will try to run qhelpgenerator on the generated -# .qhp file. - -QHG_LOCATION = - -# If the GENERATE_ECLIPSEHELP tag is set to YES, additional index files -# will be generated, which together with the HTML files, form an Eclipse help -# plugin. To install this plugin and make it available under the help contents -# menu in Eclipse, the contents of the directory containing the HTML and XML -# files needs to be copied into the plugins directory of eclipse. The name of -# the directory within the plugins directory should be the same as -# the ECLIPSE_DOC_ID value. After copying Eclipse needs to be restarted before -# the help appears. - -GENERATE_ECLIPSEHELP = NO - -# A unique identifier for the eclipse help plugin. When installing the plugin -# the directory name containing the HTML and XML files should also have -# this name. - -ECLIPSE_DOC_ID = org.doxygen.Project - -# The DISABLE_INDEX tag can be used to turn on/off the condensed index (tabs) -# at top of each HTML page. The value NO (the default) enables the index and -# the value YES disables it. Since the tabs have the same information as the -# navigation tree you can set this option to NO if you already set -# GENERATE_TREEVIEW to YES. - -DISABLE_INDEX = NO - -# The GENERATE_TREEVIEW tag is used to specify whether a tree-like index -# structure should be generated to display hierarchical information. -# If the tag value is set to YES, a side panel will be generated -# containing a tree-like index structure (just like the one that -# is generated for HTML Help). For this to work a browser that supports -# JavaScript, DHTML, CSS and frames is required (i.e. any modern browser). -# Windows users are probably better off using the HTML help feature. -# Since the tree basically has the same information as the tab index you -# could consider to set DISABLE_INDEX to NO when enabling this option. - -GENERATE_TREEVIEW = NO - -# The ENUM_VALUES_PER_LINE tag can be used to set the number of enum values -# (range [0,1..20]) that doxygen will group on one line in the generated HTML -# documentation. Note that a value of 0 will completely suppress the enum -# values from appearing in the overview section. - -ENUM_VALUES_PER_LINE = 4 - -# If the treeview is enabled (see GENERATE_TREEVIEW) then this tag can be -# used to set the initial width (in pixels) of the frame in which the tree -# is shown. - -TREEVIEW_WIDTH = 250 - -# When the EXT_LINKS_IN_WINDOW option is set to YES doxygen will open -# links to external symbols imported via tag files in a separate window. - -EXT_LINKS_IN_WINDOW = NO - -# Use this tag to change the font size of Latex formulas included -# as images in the HTML documentation. The default is 10. Note that -# when you change the font size after a successful doxygen run you need -# to manually remove any form_*.png images from the HTML output directory -# to force them to be regenerated. - -FORMULA_FONTSIZE = 10 - -# Use the FORMULA_TRANPARENT tag to determine whether or not the images -# generated for formulas are transparent PNGs. Transparent PNGs are -# not supported properly for IE 6.0, but are supported on all modern browsers. -# Note that when changing this option you need to delete any form_*.png files -# in the HTML output before the changes have effect. - -FORMULA_TRANSPARENT = YES - -# Enable the USE_MATHJAX option to render LaTeX formulas using MathJax -# (see http://www.mathjax.org) which uses client side Javascript for the -# rendering instead of using prerendered bitmaps. Use this if you do not -# have LaTeX installed or if you want to formulas look prettier in the HTML -# output. When enabled you may also need to install MathJax separately and -# configure the path to it using the MATHJAX_RELPATH option. - -USE_MATHJAX = NO - -# When MathJax is enabled you can set the default output format to be used for -# thA MathJax output. Supported types are HTML-CSS, NativeMML (i.e. MathML) and -# SVG. The default value is HTML-CSS, which is slower, but has the best -# compatibility. - -MATHJAX_FORMAT = HTML-CSS - -# When MathJax is enabled you need to specify the location relative to the -# HTML output directory using the MATHJAX_RELPATH option. The destination -# directory should contain the MathJax.js script. For instance, if the mathjax -# directory is located at the same level as the HTML output directory, then -# MATHJAX_RELPATH should be ../mathjax. The default value points to -# the MathJax Content Delivery Network so you can quickly see the result without -# installing MathJax. -# However, it is strongly recommended to install a local -# copy of MathJax from http://www.mathjax.org before deployment. - -MATHJAX_RELPATH = http://cdn.mathjax.org/mathjax/latest - -# The MATHJAX_EXTENSIONS tag can be used to specify one or MathJax extension -# names that should be enabled during MathJax rendering. - -MATHJAX_EXTENSIONS = - -# When the SEARCHENGINE tag is enabled doxygen will generate a search box -# for the HTML output. The underlying search engine uses javascript -# and DHTML and should work on any modern browser. Note that when using -# HTML help (GENERATE_HTMLHELP), Qt help (GENERATE_QHP), or docsets -# (GENERATE_DOCSET) there is already a search function so this one should -# typically be disabled. For large projects the javascript based search engine -# can be slow, then enabling SERVER_BASED_SEARCH may provide a better solution. - -SEARCHENGINE = YES - -# When the SERVER_BASED_SEARCH tag is enabled the search engine will be -# implemented using a web server instead of a web client using Javascript. -# There are two flavours of web server based search depending on the -# EXTERNAL_SEARCH setting. When disabled, doxygen will generate a PHP script for -# searching and an index file used by the script. When EXTERNAL_SEARCH is -# enabled the indexing and searching needs to be provided by external tools. -# See the manual for details. - -SERVER_BASED_SEARCH = NO - -# When EXTERNAL_SEARCH is enabled doxygen will no longer generate the PHP -# script for searching. Instead the search results are written to an XML file -# which needs to be processed by an external indexer. Doxygen will invoke an -# external search engine pointed to by the SEARCHENGINE_URL option to obtain -# the search results. Doxygen ships with an example indexer (doxyindexer) and -# search engine (doxysearch.cgi) which are based on the open source search engine -# library Xapian. See the manual for configuration details. - -EXTERNAL_SEARCH = NO - -# The SEARCHENGINE_URL should point to a search engine hosted by a web server -# which will returned the search results when EXTERNAL_SEARCH is enabled. -# Doxygen ships with an example search engine (doxysearch) which is based on -# the open source search engine library Xapian. See the manual for configuration -# details. - -SEARCHENGINE_URL = - -# When SERVER_BASED_SEARCH and EXTERNAL_SEARCH are both enabled the unindexed -# search data is written to a file for indexing by an external tool. With the -# SEARCHDATA_FILE tag the name of this file can be specified. - -SEARCHDATA_FILE = searchdata.xml - -# When SERVER_BASED_SEARCH AND EXTERNAL_SEARCH are both enabled the -# EXTERNAL_SEARCH_ID tag can be used as an identifier for the project. This is -# useful in combination with EXTRA_SEARCH_MAPPINGS to search through multiple -# projects and redirect the results back to the right project. - -EXTERNAL_SEARCH_ID = - -# The EXTRA_SEARCH_MAPPINGS tag can be used to enable searching through doxygen -# projects other than the one defined by this configuration file, but that are -# all added to the same external search index. Each project needs to have a -# unique id set via EXTERNAL_SEARCH_ID. The search mapping then maps the id -# of to a relative location where the documentation can be found. -# The format is: EXTRA_SEARCH_MAPPINGS = id1=loc1 id2=loc2 ... - -EXTRA_SEARCH_MAPPINGS = - -#--------------------------------------------------------------------------- -# configuration options related to the LaTeX output -#--------------------------------------------------------------------------- - -# If the GENERATE_LATEX tag is set to YES (the default) Doxygen will -# generate Latex output. - -GENERATE_LATEX = NO - -# The LATEX_OUTPUT tag is used to specify where the LaTeX docs will be put. -# If a relative path is entered the value of OUTPUT_DIRECTORY will be -# put in front of it. If left blank `latex' will be used as the default path. - -LATEX_OUTPUT = latex - -# The LATEX_CMD_NAME tag can be used to specify the LaTeX command name to be -# invoked. If left blank `latex' will be used as the default command name. -# Note that when enabling USE_PDFLATEX this option is only used for -# generating bitmaps for formulas in the HTML output, but not in the -# Makefile that is written to the output directory. - -LATEX_CMD_NAME = latex - -# The MAKEINDEX_CMD_NAME tag can be used to specify the command name to -# generate index for LaTeX. If left blank `makeindex' will be used as the -# default command name. - -MAKEINDEX_CMD_NAME = makeindex - -# If the COMPACT_LATEX tag is set to YES Doxygen generates more compact -# LaTeX documents. This may be useful for small projects and may help to -# save some trees in general. - -COMPACT_LATEX = NO - -# The PAPER_TYPE tag can be used to set the paper type that is used -# by the printer. Possible values are: a4, letter, legal and -# executive. If left blank a4wide will be used. - -PAPER_TYPE = a4 - -# The EXTRA_PACKAGES tag can be to specify one or more names of LaTeX -# packages that should be included in the LaTeX output. - -EXTRA_PACKAGES = - -# The LATEX_HEADER tag can be used to specify a personal LaTeX header for -# the generated latex document. The header should contain everything until -# the first chapter. If it is left blank doxygen will generate a -# standard header. Notice: only use this tag if you know what you are doing! - -LATEX_HEADER = - -# The LATEX_FOOTER tag can be used to specify a personal LaTeX footer for -# the generated latex document. The footer should contain everything after -# the last chapter. If it is left blank doxygen will generate a -# standard footer. Notice: only use this tag if you know what you are doing! - -LATEX_FOOTER = - -# If the PDF_HYPERLINKS tag is set to YES, the LaTeX that is generated -# is prepared for conversion to pdf (using ps2pdf). The pdf file will -# contain links (just like the HTML output) instead of page references -# This makes the output suitable for online browsing using a pdf viewer. - -PDF_HYPERLINKS = YES - -# If the USE_PDFLATEX tag is set to YES, pdflatex will be used instead of -# plain latex in the generated Makefile. Set this option to YES to get a -# higher quality PDF documentation. - -USE_PDFLATEX = YES - -# If the LATEX_BATCHMODE tag is set to YES, doxygen will add the \\batchmode. -# command to the generated LaTeX files. This will instruct LaTeX to keep -# running if errors occur, instead of asking the user for help. -# This option is also used when generating formulas in HTML. - -LATEX_BATCHMODE = NO - -# If LATEX_HIDE_INDICES is set to YES then doxygen will not -# include the index chapters (such as File Index, Compound Index, etc.) -# in the output. - -LATEX_HIDE_INDICES = NO - -# If LATEX_SOURCE_CODE is set to YES then doxygen will include -# source code with syntax highlighting in the LaTeX output. -# Note that which sources are shown also depends on other settings -# such as SOURCE_BROWSER. - -LATEX_SOURCE_CODE = NO - -# The LATEX_BIB_STYLE tag can be used to specify the style to use for the -# bibliography, e.g. plainnat, or ieeetr. The default style is "plain". See -# http://en.wikipedia.org/wiki/BibTeX for more info. - -LATEX_BIB_STYLE = plain - -#--------------------------------------------------------------------------- -# configuration options related to the RTF output -#--------------------------------------------------------------------------- - -# If the GENERATE_RTF tag is set to YES Doxygen will generate RTF output -# The RTF output is optimized for Word 97 and may not look very pretty with -# other RTF readers or editors. - -GENERATE_RTF = NO - -# The RTF_OUTPUT tag is used to specify where the RTF docs will be put. -# If a relative path is entered the value of OUTPUT_DIRECTORY will be -# put in front of it. If left blank `rtf' will be used as the default path. - -RTF_OUTPUT = rtf - -# If the COMPACT_RTF tag is set to YES Doxygen generates more compact -# RTF documents. This may be useful for small projects and may help to -# save some trees in general. - -COMPACT_RTF = NO - -# If the RTF_HYPERLINKS tag is set to YES, the RTF that is generated -# will contain hyperlink fields. The RTF file will -# contain links (just like the HTML output) instead of page references. -# This makes the output suitable for online browsing using WORD or other -# programs which support those fields. -# Note: wordpad (write) and others do not support links. - -RTF_HYPERLINKS = NO - -# Load style sheet definitions from file. Syntax is similar to doxygen's -# config file, i.e. a series of assignments. You only have to provide -# replacements, missing definitions are set to their default value. - -RTF_STYLESHEET_FILE = - -# Set optional variables used in the generation of an rtf document. -# Syntax is similar to doxygen's config file. - -RTF_EXTENSIONS_FILE = - -#--------------------------------------------------------------------------- -# configuration options related to the man page output -#--------------------------------------------------------------------------- - -# If the GENERATE_MAN tag is set to YES (the default) Doxygen will -# generate man pages - -GENERATE_MAN = NO - -# The MAN_OUTPUT tag is used to specify where the man pages will be put. -# If a relative path is entered the value of OUTPUT_DIRECTORY will be -# put in front of it. If left blank `man' will be used as the default path. - -MAN_OUTPUT = man - -# The MAN_EXTENSION tag determines the extension that is added to -# the generated man pages (default is the subroutine's section .3) - -MAN_EXTENSION = .3 - -# If the MAN_LINKS tag is set to YES and Doxygen generates man output, -# then it will generate one additional man file for each entity -# documented in the real man page(s). These additional files -# only source the real man page, but without them the man command -# would be unable to find the correct page. The default is NO. - -MAN_LINKS = NO - -#--------------------------------------------------------------------------- -# configuration options related to the XML output -#--------------------------------------------------------------------------- - -# If the GENERATE_XML tag is set to YES Doxygen will -# generate an XML file that captures the structure of -# the code including all documentation. - -GENERATE_XML = NO - -# The XML_OUTPUT tag is used to specify where the XML pages will be put. -# If a relative path is entered the value of OUTPUT_DIRECTORY will be -# put in front of it. If left blank `xml' will be used as the default path. - -XML_OUTPUT = xml - -# The XML_SCHEMA tag can be used to specify an XML schema, -# which can be used by a validating XML parser to check the -# syntax of the XML files. - -# XML_SCHEMA = - -# The XML_DTD tag can be used to specify an XML DTD, -# which can be used by a validating XML parser to check the -# syntax of the XML files. - -# XML_DTD = - -# If the XML_PROGRAMLISTING tag is set to YES Doxygen will -# dump the program listings (including syntax highlighting -# and cross-referencing information) to the XML output. Note that -# enabling this will significantly increase the size of the XML output. - -XML_PROGRAMLISTING = YES - -#--------------------------------------------------------------------------- -# configuration options for the AutoGen Definitions output -#--------------------------------------------------------------------------- - -# If the GENERATE_AUTOGEN_DEF tag is set to YES Doxygen will -# generate an AutoGen Definitions (see autogen.sf.net) file -# that captures the structure of the code including all -# documentation. Note that this feature is still experimental -# and incomplete at the moment. - -GENERATE_AUTOGEN_DEF = NO - -#--------------------------------------------------------------------------- -# configuration options related to the Perl module output -#--------------------------------------------------------------------------- - -# If the GENERATE_PERLMOD tag is set to YES Doxygen will -# generate a Perl module file that captures the structure of -# the code including all documentation. Note that this -# feature is still experimental and incomplete at the -# moment. - -GENERATE_PERLMOD = NO - -# If the PERLMOD_LATEX tag is set to YES Doxygen will generate -# the necessary Makefile rules, Perl scripts and LaTeX code to be able -# to generate PDF and DVI output from the Perl module output. - -PERLMOD_LATEX = NO - -# If the PERLMOD_PRETTY tag is set to YES the Perl module output will be -# nicely formatted so it can be parsed by a human reader. -# This is useful -# if you want to understand what is going on. -# On the other hand, if this -# tag is set to NO the size of the Perl module output will be much smaller -# and Perl will parse it just the same. - -PERLMOD_PRETTY = YES - -# The names of the make variables in the generated doxyrules.make file -# are prefixed with the string contained in PERLMOD_MAKEVAR_PREFIX. -# This is useful so different doxyrules.make files included by the same -# Makefile don't overwrite each other's variables. - -PERLMOD_MAKEVAR_PREFIX = - -#--------------------------------------------------------------------------- -# Configuration options related to the preprocessor -#--------------------------------------------------------------------------- - -# If the ENABLE_PREPROCESSING tag is set to YES (the default) Doxygen will -# evaluate all C-preprocessor directives found in the sources and include -# files. - -ENABLE_PREPROCESSING = YES - -# If the MACRO_EXPANSION tag is set to YES Doxygen will expand all macro -# names in the source code. If set to NO (the default) only conditional -# compilation will be performed. Macro expansion can be done in a controlled -# way by setting EXPAND_ONLY_PREDEF to YES. - -MACRO_EXPANSION = NO - -# If the EXPAND_ONLY_PREDEF and MACRO_EXPANSION tags are both set to YES -# then the macro expansion is limited to the macros specified with the -# PREDEFINED and EXPAND_AS_DEFINED tags. - -EXPAND_ONLY_PREDEF = NO - -# If the SEARCH_INCLUDES tag is set to YES (the default) the includes files -# pointed to by INCLUDE_PATH will be searched when a #include is found. - -SEARCH_INCLUDES = YES - -# The INCLUDE_PATH tag can be used to specify one or more directories that -# contain include files that are not input files but should be processed by -# the preprocessor. - -INCLUDE_PATH = - -# You can use the INCLUDE_FILE_PATTERNS tag to specify one or more wildcard -# patterns (like *.h and *.hpp) to filter out the header-files in the -# directories. 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To prevent a macro definition from being -# undefined via #undef or recursively expanded use the := operator -# instead of the = operator. - -PREDEFINED = - -# If the MACRO_EXPANSION and EXPAND_ONLY_PREDEF tags are set to YES then -# this tag can be used to specify a list of macro names that should be expanded. -# The macro definition that is found in the sources will be used. -# Use the PREDEFINED tag if you want to use a different macro definition that -# overrules the definition found in the source code. - -EXPAND_AS_DEFINED = - -# If the SKIP_FUNCTION_MACROS tag is set to YES (the default) then -# doxygen's preprocessor will remove all references to function-like macros -# that are alone on a line, have an all uppercase name, and do not end with a -# semicolon, because these will confuse the parser if not removed. - -SKIP_FUNCTION_MACROS = YES - -#--------------------------------------------------------------------------- -# Configuration::additions related to external references -#--------------------------------------------------------------------------- - -# The TAGFILES option can be used to specify one or more tagfiles. For each -# tag file the location of the external documentation should be added. The -# format of a tag file without this location is as follows: -# -# TAGFILES = file1 file2 ... -# Adding location for the tag files is done as follows: -# -# TAGFILES = file1=loc1 "file2 = loc2" ... -# where "loc1" and "loc2" can be relative or absolute paths -# or URLs. Note that each tag file must have a unique name (where the name does -# NOT include the path). If a tag file is not located in the directory in which -# doxygen is run, you must also specify the path to the tagfile here. - -TAGFILES = - -# When a file name is specified after GENERATE_TAGFILE, doxygen will create -# a tag file that is based on the input files it reads. - -GENERATE_TAGFILE = cereal.doxytags - -# If the ALLEXTERNALS tag is set to YES all external classes will be listed -# in the class index. 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Note that -# this option also works with HAVE_DOT disabled, but it is recommended to -# install and use dot, since it yields more powerful graphs. - -CLASS_DIAGRAMS = YES - -# You can define message sequence charts within doxygen comments using the \msc -# command. Doxygen will then run the mscgen tool (see -# http://www.mcternan.me.uk/mscgen/) to produce the chart and insert it in the -# documentation. The MSCGEN_PATH tag allows you to specify the directory where -# the mscgen tool resides. If left empty the tool is assumed to be found in the -# default search path. - -MSCGEN_PATH = - -# If set to YES, the inheritance and collaboration graphs will hide -# inheritance and usage relations if the target is undocumented -# or is not a class. - -HIDE_UNDOC_RELATIONS = YES - -# If you set the HAVE_DOT tag to YES then doxygen will assume the dot tool is -# available from the path. This tool is part of Graphviz, a graph visualization -# toolkit from AT&T and Lucent Bell Labs. The other options in this section -# have no effect if this option is set to NO (the default) - -HAVE_DOT = NO - -# The DOT_NUM_THREADS specifies the number of dot invocations doxygen is -# allowed to run in parallel. When set to 0 (the default) doxygen will -# base this on the number of processors available in the system. You can set it -# explicitly to a value larger than 0 to get control over the balance -# between CPU load and processing speed. - -DOT_NUM_THREADS = 0 - -# By default doxygen will use the Helvetica font for all dot files that -# doxygen generates. When you want a differently looking font you can specify -# the font name using DOT_FONTNAME. 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Setting this tag to YES will force the -# CLASS_DIAGRAMS tag to NO. - -CLASS_GRAPH = YES - -# If the COLLABORATION_GRAPH and HAVE_DOT tags are set to YES then doxygen -# will generate a graph for each documented class showing the direct and -# indirect implementation dependencies (inheritance, containment, and -# class references variables) of the class with other documented classes. - -COLLABORATION_GRAPH = YES - -# If the GROUP_GRAPHS and HAVE_DOT tags are set to YES then doxygen -# will generate a graph for groups, showing the direct groups dependencies - -GROUP_GRAPHS = YES - -# If the UML_LOOK tag is set to YES doxygen will generate inheritance and -# collaboration diagrams in a style similar to the OMG's Unified Modeling -# Language. - -UML_LOOK = NO - -# If the UML_LOOK tag is enabled, the fields and methods are shown inside -# the class node. If there are many fields or methods and many nodes the -# graph may become too big to be useful. 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Note that the threshold may be -# exceeded by 50% before the limit is enforced. - -UML_LIMIT_NUM_FIELDS = 10 - -# If set to YES, the inheritance and collaboration graphs will show the -# relations between templates and their instances. - -TEMPLATE_RELATIONS = NO - -# If the ENABLE_PREPROCESSING, SEARCH_INCLUDES, INCLUDE_GRAPH, and HAVE_DOT -# tags are set to YES then doxygen will generate a graph for each documented -# file showing the direct and indirect include dependencies of the file with -# other documented files. - -INCLUDE_GRAPH = YES - -# If the ENABLE_PREPROCESSING, SEARCH_INCLUDES, INCLUDED_BY_GRAPH, and -# HAVE_DOT tags are set to YES then doxygen will generate a graph for each -# documented header file showing the documented files that directly or -# indirectly include this file. - -INCLUDED_BY_GRAPH = YES - -# If the CALL_GRAPH and HAVE_DOT options are set to YES then -# doxygen will generate a call dependency graph for every global function -# or class method. Note that enabling this option will significantly increase -# the time of a run. So in most cases it will be better to enable call graphs -# for selected functions only using the \callgraph command. - -CALL_GRAPH = NO - -# If the CALLER_GRAPH and HAVE_DOT tags are set to YES then -# doxygen will generate a caller dependency graph for every global function -# or class method. Note that enabling this option will significantly increase -# the time of a run. So in most cases it will be better to enable caller -# graphs for selected functions only using the \callergraph command. - -CALLER_GRAPH = NO - -# If the GRAPHICAL_HIERARCHY and HAVE_DOT tags are set to YES then doxygen -# will generate a graphical hierarchy of all classes instead of a textual one. - -GRAPHICAL_HIERARCHY = YES - -# If the DIRECTORY_GRAPH and HAVE_DOT tags are set to YES -# then doxygen will show the dependencies a directory has on other directories -# in a graphical way. The dependency relations are determined by the #include -# relations between the files in the directories. - -DIRECTORY_GRAPH = YES - -# The DOT_IMAGE_FORMAT tag can be used to set the image format of the images -# generated by dot. Possible values are svg, png, jpg, or gif. -# If left blank png will be used. If you choose svg you need to set -# HTML_FILE_EXTENSION to xhtml in order to make the SVG files -# visible in IE 9+ (other browsers do not have this requirement). - -DOT_IMAGE_FORMAT = png - -# If DOT_IMAGE_FORMAT is set to svg, then this option can be set to YES to -# enable generation of interactive SVG images that allow zooming and panning. -# Note that this requires a modern browser other than Internet Explorer. -# Tested and working are Firefox, Chrome, Safari, and Opera. For IE 9+ you -# need to set HTML_FILE_EXTENSION to xhtml in order to make the SVG files -# visible. Older versions of IE do not have SVG support. - -INTERACTIVE_SVG = NO - -# The tag DOT_PATH can be used to specify the path where the dot tool can be -# found. If left blank, it is assumed the dot tool can be found in the path. - -DOT_PATH = - -# The DOTFILE_DIRS tag can be used to specify one or more directories that -# contain dot files that are included in the documentation (see the -# \dotfile command). - -DOTFILE_DIRS = - -# The MSCFILE_DIRS tag can be used to specify one or more directories that -# contain msc files that are included in the documentation (see the -# \mscfile command). - -MSCFILE_DIRS = - -# The DOT_GRAPH_MAX_NODES tag can be used to set the maximum number of -# nodes that will be shown in the graph. If the number of nodes in a graph -# becomes larger than this value, doxygen will truncate the graph, which is -# visualized by representing a node as a red box. Note that doxygen if the -# number of direct children of the root node in a graph is already larger than -# DOT_GRAPH_MAX_NODES then the graph will not be shown at all. Also note -# that the size of a graph can be further restricted by MAX_DOT_GRAPH_DEPTH. - -DOT_GRAPH_MAX_NODES = 50 - -# The MAX_DOT_GRAPH_DEPTH tag can be used to set the maximum depth of the -# graphs generated by dot. A depth value of 3 means that only nodes reachable -# from the root by following a path via at most 3 edges will be shown. Nodes -# that lay further from the root node will be omitted. Note that setting this -# option to 1 or 2 may greatly reduce the computation time needed for large -# code bases. Also note that the size of a graph can be further restricted by -# DOT_GRAPH_MAX_NODES. Using a depth of 0 means no depth restriction. - -MAX_DOT_GRAPH_DEPTH = 0 - -# Set the DOT_TRANSPARENT tag to YES to generate images with a transparent -# background. This is disabled by default, because dot on Windows does not -# seem to support this out of the box. Warning: Depending on the platform used, -# enabling this option may lead to badly anti-aliased labels on the edges of -# a graph (i.e. they become hard to read). - -DOT_TRANSPARENT = NO - -# Set the DOT_MULTI_TARGETS tag to YES allow dot to generate multiple output -# files in one run (i.e. multiple -o and -T options on the command line). This -# makes dot run faster, but since only newer versions of dot (>1.8.10) -# support this, this feature is disabled by default. - -DOT_MULTI_TARGETS = YES - -# If the GENERATE_LEGEND tag is set to YES (the default) Doxygen will -# generate a legend page explaining the meaning of the various boxes and -# arrows in the dot generated graphs. - -GENERATE_LEGEND = YES - -# If the DOT_CLEANUP tag is set to YES (the default) Doxygen will -# remove the intermediate dot files that are used to generate -# the various graphs. - -DOT_CLEANUP = YES diff --git a/lib/cereal-1.3.0/doc/footer.html b/lib/cereal-1.3.0/doc/footer.html deleted file mode 100644 index e76312e64..000000000 --- a/lib/cereal-1.3.0/doc/footer.html +++ /dev/null @@ -1,31 +0,0 @@ - - - - - - -
-$generatedby   -doxygen - $doxygenversion -
- - - - diff --git a/lib/cereal-1.3.0/doc/mainpage.dox b/lib/cereal-1.3.0/doc/mainpage.dox deleted file mode 100644 index 066c83c26..000000000 --- a/lib/cereal-1.3.0/doc/mainpage.dox +++ /dev/null @@ -1,47 +0,0 @@ -/** -\mainpage cereal code documentation - -\tableofcontents - -Aside from the documentation presented on the main cereal site, this doxygen -page offers code level documentation. - -\section modules Browse modules - -cereal's code is organized into modules of similar functionality. Take a look at the modules -section to learn more. Average users will not need to understand the workings of any code that falls under the -internal module. - -\section files Browse files - -If you need reference on a specific file, the files page lists all files in cereal. -*/ - - //! \defgroup Archives Input and Output Archive Types - - /*! \defgroup Access Access Control and Disambiguation - Provides ways to give cereal access to protected member functions, disambiguate - which serialization function cereal should use, and provide ways of using smart - pointers with types that have no default constructor. */ - - /*! \defgroup Utility Utility Functionality - Name-value pairs, binary data wrappers, exceptions, and other utility functions */ - - /*! \defgroup TypeSupport Support for Serializing Various Types - Serialization of many types is shipped with cereal, including most of the standard library as well as a few others. */ - - /*! \defgroup STLSupport Standard Library Support - Serialization methods for nearly all types found in the C++ standard library. - \ingroup TypeSupport */ - - /*! \defgroup TypeConcepts Abstract Type Concept Support - Serialization methods for more abstract type concepts that can generalize over many types. - \ingroup TypeSupport */ - - /*! \defgroup OtherTypes Miscellaneous Types Support - Support for various other types such as smart pointers to polymorphic base classes, boost::variant, etc. - \ingroup TypeSupport */ - - /*! \defgroup Internal Internal Functionality - Various classes and functions that are critical for the operation of cereal but of no - interest to users */ diff --git a/lib/cereal-1.3.0/include/cereal/archives/adapters.hpp b/lib/cereal-1.3.0/include/cereal/archives/adapters.hpp deleted file mode 100644 index 0191e3239..000000000 --- a/lib/cereal-1.3.0/include/cereal/archives/adapters.hpp +++ /dev/null @@ -1,163 +0,0 @@ -/*! \file adapters.hpp - \brief Archive adapters that provide additional functionality - on top of an existing archive */ -/* - Copyright (c) 2014, Randolph Voorhies, Shane Grant - All rights reserved. - - Redistribution and use in source and binary forms, with or without - modification, are permitted provided that the following conditions are met: - * Redistributions of source code must retain the above copyright - notice, this list of conditions and the following disclaimer. - * Redistributions in binary form must reproduce the above copyright - notice, this list of conditions and the following disclaimer in the - documentation and/or other materials provided with the distribution. - * Neither the name of cereal nor the - names of its contributors may be used to endorse or promote products - derived from this software without specific prior written permission. - - THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND - ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED - WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE - DISCLAIMED. IN NO EVENT SHALL RANDOLPH VOORHIES OR SHANE GRANT BE LIABLE FOR ANY - DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES - (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; - LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND - ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT - (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS - SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. -*/ -#ifndef CEREAL_ARCHIVES_ADAPTERS_HPP_ -#define CEREAL_ARCHIVES_ADAPTERS_HPP_ - -#include "cereal/details/helpers.hpp" -#include - -namespace cereal -{ - #ifdef CEREAL_FUTURE_EXPERIMENTAL - - // Forward declaration for friend access - template U & get_user_data( A & ); - - //! Wraps an archive and gives access to user data - /*! This adapter is useful if you require access to - either raw pointers or references within your - serialization functions. - - While cereal does not directly support serialization - raw pointers or references, it is sometimes the case - that you may want to supply something such as a raw - pointer or global reference to some constructor. - In this situation this adapter would likely be used - with the construct class to allow for non-default - constructors. - - @note This feature is experimental and may be altered or removed in a future release. See issue #46. - - @code{.cpp} - struct MyUserData - { - int * myRawPointer; - std::reference_wrapper myReference; - }; - - struct MyClass - { - // Note the raw pointer parameter - MyClass( int xx, int * rawP ); - - int x; - - template - void serialize( Archive & ar ) - { ar( x ); } - - template - static void load_and_construct( Archive & ar, cereal::construct & construct ) - { - int xx; - ar( xx ); - // note the need to use get_user_data to retrieve user data from the archive - construct( xx, cereal::get_user_data( ar ).myRawPointer ); - } - }; - - int main() - { - { - MyUserData md; - md.myRawPointer = &something; - md.myReference = someInstanceOfType; - - std::ifstream is( "data.xml" ); - cereal::UserDataAdapter ar( md, is ); - - std::unique_ptr sc; - ar( sc ); // use as normal - } - - return 0; - } - @endcode - - @relates get_user_data - - @tparam UserData The type to give the archive access to - @tparam Archive The archive to wrap */ - template - class UserDataAdapter : public Archive - { - public: - //! Construct the archive with some user data struct - /*! This will forward all arguments (other than the user - data) to the wrapped archive type. The UserDataAdapter - can then be used identically to the wrapped archive type - - @tparam Args The arguments to pass to the constructor of - the archive. */ - template - UserDataAdapter( UserData & ud, Args && ... args ) : - Archive( std::forward( args )... ), - userdata( ud ) - { } - - private: - //! Overload the rtti function to enable dynamic_cast - void rtti() {} - friend UserData & get_user_data( Archive & ar ); - UserData & userdata; //!< The actual user data - }; - - //! Retrieves user data from an archive wrapped by UserDataAdapter - /*! This will attempt to retrieve the user data associated with - some archive wrapped by UserDataAdapter. If this is used on - an archive that is not wrapped, a run-time exception will occur. - - @note This feature is experimental and may be altered or removed in a future release. See issue #46. - - @note The correct use of this function cannot be enforced at compile - time. - - @relates UserDataAdapter - @tparam UserData The data struct contained in the archive - @tparam Archive The archive, which should be wrapped by UserDataAdapter - @param ar The archive - @throws Exception if the archive this is used upon is not wrapped with - UserDataAdapter. */ - template - UserData & get_user_data( Archive & ar ) - { - try - { - return dynamic_cast &>( ar ).userdata; - } - catch( std::bad_cast const & ) - { - throw ::cereal::Exception("Attempting to get user data from archive not wrapped in UserDataAdapter"); - } - } - #endif // CEREAL_FUTURE_EXPERIMENTAL -} // namespace cereal - -#endif // CEREAL_ARCHIVES_ADAPTERS_HPP_ diff --git a/lib/cereal-1.3.0/include/cereal/archives/json.hpp b/lib/cereal-1.3.0/include/cereal/archives/json.hpp deleted file mode 100644 index 82312e32d..000000000 --- a/lib/cereal-1.3.0/include/cereal/archives/json.hpp +++ /dev/null @@ -1,1019 +0,0 @@ -/*! \file json.hpp - \brief JSON input and output archives */ -/* - Copyright (c) 2014, Randolph Voorhies, Shane Grant - All rights reserved. - - Redistribution and use in source and binary forms, with or without - modification, are permitted provided that the following conditions are met: - * Redistributions of source code must retain the above copyright - notice, this list of conditions and the following disclaimer. - * Redistributions in binary form must reproduce the above copyright - notice, this list of conditions and the following disclaimer in the - documentation and/or other materials provided with the distribution. - * Neither the name of cereal nor the - names of its contributors may be used to endorse or promote products - derived from this software without specific prior written permission. - - THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND - ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED - WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE - DISCLAIMED. IN NO EVENT SHALL RANDOLPH VOORHIES OR SHANE GRANT BE LIABLE FOR ANY - DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES - (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; - LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND - ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT - (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS - SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. -*/ -#ifndef CEREAL_ARCHIVES_JSON_HPP_ -#define CEREAL_ARCHIVES_JSON_HPP_ - -#include "cereal/cereal.hpp" -#include "cereal/details/util.hpp" - -namespace cereal -{ - //! An exception thrown when rapidjson fails an internal assertion - /*! @ingroup Utility */ - struct RapidJSONException : Exception - { RapidJSONException( const char * what_ ) : Exception( what_ ) {} }; -} - -// Inform rapidjson that assert will throw -#ifndef CEREAL_RAPIDJSON_ASSERT_THROWS -#define CEREAL_RAPIDJSON_ASSERT_THROWS -#endif // CEREAL_RAPIDJSON_ASSERT_THROWS - -// Override rapidjson assertions to throw exceptions by default -#ifndef CEREAL_RAPIDJSON_ASSERT -#define CEREAL_RAPIDJSON_ASSERT(x) if(!(x)){ \ - throw ::cereal::RapidJSONException("rapidjson internal assertion failure: " #x); } -#endif // RAPIDJSON_ASSERT - -// Enable support for parsing of nan, inf, -inf -#ifndef CEREAL_RAPIDJSON_WRITE_DEFAULT_FLAGS -#define CEREAL_RAPIDJSON_WRITE_DEFAULT_FLAGS kWriteNanAndInfFlag -#endif - -// Enable support for parsing of nan, inf, -inf -#ifndef CEREAL_RAPIDJSON_PARSE_DEFAULT_FLAGS -#define CEREAL_RAPIDJSON_PARSE_DEFAULT_FLAGS kParseFullPrecisionFlag | kParseNanAndInfFlag -#endif - -#include "cereal/external/rapidjson/prettywriter.h" -#include "cereal/external/rapidjson/ostreamwrapper.h" -#include "cereal/external/rapidjson/istreamwrapper.h" -#include "cereal/external/rapidjson/document.h" -#include "cereal/external/base64.hpp" - -#include -#include -#include -#include -#include - -namespace cereal -{ - // ###################################################################### - //! An output archive designed to save data to JSON - /*! This archive uses RapidJSON to build serialize data to JSON. - - JSON archives provides a human readable output but at decreased - performance (both in time and space) compared to binary archives. - - JSON archives are only guaranteed to finish flushing their contents - upon destruction and should thus be used in an RAII fashion. - - JSON benefits greatly from name-value pairs, which if present, will - name the nodes in the output. If these are not present, each level - of the output will be given an automatically generated delimited name. - - The precision of the output archive controls the number of decimals output - for floating point numbers and should be sufficiently large (i.e. at least 20) - if there is a desire to have binary equality between the numbers output and - those read in. In general you should expect a loss of precision when going - from floating point to text and back. - - JSON archives do not output the size information for any dynamically sized structure - and instead infer it from the number of children for a node. This means that data - can be hand edited for dynamic sized structures and will still be readable. This - is accomplished through the cereal::SizeTag object, which will cause the archive - to output the data as a JSON array (e.g. marked by [] instead of {}), which indicates - that the container is variable sized and may be edited. - - \ingroup Archives */ - class JSONOutputArchive : public OutputArchive, public traits::TextArchive - { - enum class NodeType { StartObject, InObject, StartArray, InArray }; - - using WriteStream = CEREAL_RAPIDJSON_NAMESPACE::OStreamWrapper; - using JSONWriter = CEREAL_RAPIDJSON_NAMESPACE::PrettyWriter; - - public: - /*! @name Common Functionality - Common use cases for directly interacting with an JSONOutputArchive */ - //! @{ - - //! A class containing various advanced options for the JSON archive - class Options - { - public: - //! Default options - static Options Default(){ return Options(); } - - //! Default options with no indentation - static Options NoIndent(){ return Options( JSONWriter::kDefaultMaxDecimalPlaces, IndentChar::space, 0 ); } - - //! The character to use for indenting - enum class IndentChar : char - { - space = ' ', - tab = '\t', - newline = '\n', - carriage_return = '\r' - }; - - //! Specify specific options for the JSONOutputArchive - /*! @param precision The precision used for floating point numbers - @param indentChar The type of character to indent with - @param indentLength The number of indentChar to use for indentation - (0 corresponds to no indentation) */ - explicit Options( int precision = JSONWriter::kDefaultMaxDecimalPlaces, - IndentChar indentChar = IndentChar::space, - unsigned int indentLength = 4 ) : - itsPrecision( precision ), - itsIndentChar( static_cast(indentChar) ), - itsIndentLength( indentLength ) { } - - private: - friend class JSONOutputArchive; - int itsPrecision; - char itsIndentChar; - unsigned int itsIndentLength; - }; - - //! Construct, outputting to the provided stream - /*! @param stream The stream to output to. - @param options The JSON specific options to use. See the Options struct - for the values of default parameters */ - JSONOutputArchive(std::ostream & stream, Options const & options = Options::Default() ) : - OutputArchive(this), - itsWriteStream(stream), - itsWriter(itsWriteStream), - itsNextName(nullptr) - { - itsWriter.SetMaxDecimalPlaces( options.itsPrecision ); - itsWriter.SetIndent( options.itsIndentChar, options.itsIndentLength ); - itsNameCounter.push(0); - itsNodeStack.push(NodeType::StartObject); - } - - //! Destructor, flushes the JSON - ~JSONOutputArchive() CEREAL_NOEXCEPT - { - if (itsNodeStack.top() == NodeType::InObject) - itsWriter.EndObject(); - else if (itsNodeStack.top() == NodeType::InArray) - itsWriter.EndArray(); - } - - //! Saves some binary data, encoded as a base64 string, with an optional name - /*! This will create a new node, optionally named, and insert a value that consists of - the data encoded as a base64 string */ - void saveBinaryValue( const void * data, size_t size, const char * name = nullptr ) - { - setNextName( name ); - writeName(); - - auto base64string = base64::encode( reinterpret_cast( data ), size ); - saveValue( base64string ); - }; - - //! @} - /*! @name Internal Functionality - Functionality designed for use by those requiring control over the inner mechanisms of - the JSONOutputArchive */ - //! @{ - - //! Starts a new node in the JSON output - /*! The node can optionally be given a name by calling setNextName prior - to creating the node - - Nodes only need to be started for types that are themselves objects or arrays */ - void startNode() - { - writeName(); - itsNodeStack.push(NodeType::StartObject); - itsNameCounter.push(0); - } - - //! Designates the most recently added node as finished - void finishNode() - { - // if we ended up serializing an empty object or array, writeName - // will never have been called - so start and then immediately end - // the object/array. - // - // We'll also end any object/arrays we happen to be in - switch(itsNodeStack.top()) - { - case NodeType::StartArray: - itsWriter.StartArray(); - // fall through - case NodeType::InArray: - itsWriter.EndArray(); - break; - case NodeType::StartObject: - itsWriter.StartObject(); - // fall through - case NodeType::InObject: - itsWriter.EndObject(); - break; - } - - itsNodeStack.pop(); - itsNameCounter.pop(); - } - - //! Sets the name for the next node created with startNode - void setNextName( const char * name ) - { - itsNextName = name; - } - - //! Saves a bool to the current node - void saveValue(bool b) { itsWriter.Bool(b); } - //! Saves an int to the current node - void saveValue(int i) { itsWriter.Int(i); } - //! Saves a uint to the current node - void saveValue(unsigned u) { itsWriter.Uint(u); } - //! Saves an int64 to the current node - void saveValue(int64_t i64) { itsWriter.Int64(i64); } - //! Saves a uint64 to the current node - void saveValue(uint64_t u64) { itsWriter.Uint64(u64); } - //! Saves a double to the current node - void saveValue(double d) { itsWriter.Double(d); } - //! Saves a string to the current node - void saveValue(std::string const & s) { itsWriter.String(s.c_str(), static_cast( s.size() )); } - //! Saves a const char * to the current node - void saveValue(char const * s) { itsWriter.String(s); } - //! Saves a nullptr to the current node - void saveValue(std::nullptr_t) { itsWriter.Null(); } - - private: - // Some compilers/OS have difficulty disambiguating the above for various flavors of longs, so we provide - // special overloads to handle these cases. - - //! 32 bit signed long saving to current node - template ::value> = traits::sfinae> inline - void saveLong(T l){ saveValue( static_cast( l ) ); } - - //! non 32 bit signed long saving to current node - template ::value> = traits::sfinae> inline - void saveLong(T l){ saveValue( static_cast( l ) ); } - - //! 32 bit unsigned long saving to current node - template ::value> = traits::sfinae> inline - void saveLong(T lu){ saveValue( static_cast( lu ) ); } - - //! non 32 bit unsigned long saving to current node - template ::value> = traits::sfinae> inline - void saveLong(T lu){ saveValue( static_cast( lu ) ); } - - public: -#ifdef _MSC_VER - //! MSVC only long overload to current node - void saveValue( unsigned long lu ){ saveLong( lu ); }; -#else // _MSC_VER - //! Serialize a long if it would not be caught otherwise - template ::value, - !std::is_same::value, - !std::is_same::value> = traits::sfinae> inline - void saveValue( T t ){ saveLong( t ); } - - //! Serialize an unsigned long if it would not be caught otherwise - template ::value, - !std::is_same::value, - !std::is_same::value> = traits::sfinae> inline - void saveValue( T t ){ saveLong( t ); } -#endif // _MSC_VER - - //! Save exotic arithmetic as strings to current node - /*! Handles long long (if distinct from other types), unsigned long (if distinct), and long double */ - template ::value, - !std::is_same::value, - !std::is_same::value, - !std::is_same::value, - !std::is_same::value, - (sizeof(T) >= sizeof(long double) || sizeof(T) >= sizeof(long long))> = traits::sfinae> inline - void saveValue(T const & t) - { - std::stringstream ss; ss.precision( std::numeric_limits::max_digits10 ); - ss << t; - saveValue( ss.str() ); - } - - //! Write the name of the upcoming node and prepare object/array state - /*! Since writeName is called for every value that is output, regardless of - whether it has a name or not, it is the place where we will do a deferred - check of our node state and decide whether we are in an array or an object. - - The general workflow of saving to the JSON archive is: - - 1. (optional) Set the name for the next node to be created, usually done by an NVP - 2. Start the node - 3. (if there is data to save) Write the name of the node (this function) - 4. (if there is data to save) Save the data (with saveValue) - 5. Finish the node - */ - void writeName() - { - NodeType const & nodeType = itsNodeStack.top(); - - // Start up either an object or an array, depending on state - if(nodeType == NodeType::StartArray) - { - itsWriter.StartArray(); - itsNodeStack.top() = NodeType::InArray; - } - else if(nodeType == NodeType::StartObject) - { - itsNodeStack.top() = NodeType::InObject; - itsWriter.StartObject(); - } - - // Array types do not output names - if(nodeType == NodeType::InArray) return; - - if(itsNextName == nullptr) - { - std::string name = "value" + std::to_string( itsNameCounter.top()++ ) + "\0"; - saveValue(name); - } - else - { - saveValue(itsNextName); - itsNextName = nullptr; - } - } - - //! Designates that the current node should be output as an array, not an object - void makeArray() - { - itsNodeStack.top() = NodeType::StartArray; - } - - //! @} - - private: - WriteStream itsWriteStream; //!< Rapidjson write stream - JSONWriter itsWriter; //!< Rapidjson writer - char const * itsNextName; //!< The next name - std::stack itsNameCounter; //!< Counter for creating unique names for unnamed nodes - std::stack itsNodeStack; - }; // JSONOutputArchive - - // ###################################################################### - //! An input archive designed to load data from JSON - /*! This archive uses RapidJSON to read in a JSON archive. - - As with the output JSON archive, the preferred way to use this archive is in - an RAII fashion, ensuring its destruction after all data has been read. - - Input JSON should have been produced by the JSONOutputArchive. Data can - only be added to dynamically sized containers (marked by JSON arrays) - - the input archive will determine their size by looking at the number of child nodes. - Only JSON originating from a JSONOutputArchive is officially supported, but data - from other sources may work if properly formatted. - - The JSONInputArchive does not require that nodes are loaded in the same - order they were saved by JSONOutputArchive. Using name value pairs (NVPs), - it is possible to load in an out of order fashion or otherwise skip/select - specific nodes to load. - - The default behavior of the input archive is to read sequentially starting - with the first node and exploring its children. When a given NVP does - not match the read in name for a node, the archive will search for that - node at the current level and load it if it exists. After loading an out of - order node, the archive will then proceed back to loading sequentially from - its new position. - - Consider this simple example where loading of some data is skipped: - - @code{cpp} - // imagine the input file has someData(1-9) saved in order at the top level node - ar( someData1, someData2, someData3 ); // XML loads in the order it sees in the file - ar( cereal::make_nvp( "hello", someData6 ) ); // NVP given does not - // match expected NVP name, so we search - // for the given NVP and load that value - ar( someData7, someData8, someData9 ); // with no NVP given, loading resumes at its - // current location, proceeding sequentially - @endcode - - \ingroup Archives */ - class JSONInputArchive : public InputArchive, public traits::TextArchive - { - private: - using ReadStream = CEREAL_RAPIDJSON_NAMESPACE::IStreamWrapper; - typedef CEREAL_RAPIDJSON_NAMESPACE::GenericValue> JSONValue; - typedef JSONValue::ConstMemberIterator MemberIterator; - typedef JSONValue::ConstValueIterator ValueIterator; - typedef CEREAL_RAPIDJSON_NAMESPACE::Document::GenericValue GenericValue; - - public: - /*! @name Common Functionality - Common use cases for directly interacting with an JSONInputArchive */ - //! @{ - - //! Construct, reading from the provided stream - /*! @param stream The stream to read from */ - JSONInputArchive(std::istream & stream) : - InputArchive(this), - itsNextName( nullptr ), - itsReadStream(stream) - { - itsDocument.ParseStream<>(itsReadStream); - if (itsDocument.IsArray()) - itsIteratorStack.emplace_back(itsDocument.Begin(), itsDocument.End()); - else - itsIteratorStack.emplace_back(itsDocument.MemberBegin(), itsDocument.MemberEnd()); - } - - ~JSONInputArchive() CEREAL_NOEXCEPT = default; - - //! Loads some binary data, encoded as a base64 string - /*! This will automatically start and finish a node to load the data, and can be called directly by - users. - - Note that this follows the same ordering rules specified in the class description in regards - to loading in/out of order */ - void loadBinaryValue( void * data, size_t size, const char * name = nullptr ) - { - itsNextName = name; - - std::string encoded; - loadValue( encoded ); - auto decoded = base64::decode( encoded ); - - if( size != decoded.size() ) - throw Exception("Decoded binary data size does not match specified size"); - - std::memcpy( data, decoded.data(), decoded.size() ); - itsNextName = nullptr; - }; - - private: - //! @} - /*! @name Internal Functionality - Functionality designed for use by those requiring control over the inner mechanisms of - the JSONInputArchive */ - //! @{ - - //! An internal iterator that handles both array and object types - /*! This class is a variant and holds both types of iterators that - rapidJSON supports - one for arrays and one for objects. */ - class Iterator - { - public: - Iterator() : itsIndex( 0 ), itsType(Null_) {} - - Iterator(MemberIterator begin, MemberIterator end) : - itsMemberItBegin(begin), itsMemberItEnd(end), itsIndex(0), itsType(Member) - { - if( std::distance( begin, end ) == 0 ) - itsType = Null_; - } - - Iterator(ValueIterator begin, ValueIterator end) : - itsValueItBegin(begin), itsIndex(0), itsType(Value) - { - if( std::distance( begin, end ) == 0 ) - itsType = Null_; - } - - //! Advance to the next node - Iterator & operator++() - { - ++itsIndex; - return *this; - } - - //! Get the value of the current node - GenericValue const & value() - { - switch(itsType) - { - case Value : return itsValueItBegin[itsIndex]; - case Member: return itsMemberItBegin[itsIndex].value; - default: throw cereal::Exception("JSONInputArchive internal error: null or empty iterator to object or array!"); - } - } - - //! Get the name of the current node, or nullptr if it has no name - const char * name() const - { - if( itsType == Member && (itsMemberItBegin + itsIndex) != itsMemberItEnd ) - return itsMemberItBegin[itsIndex].name.GetString(); - else - return nullptr; - } - - //! Adjust our position such that we are at the node with the given name - /*! @throws Exception if no such named node exists */ - inline void search( const char * searchName ) - { - const auto len = std::strlen( searchName ); - size_t index = 0; - for( auto it = itsMemberItBegin; it != itsMemberItEnd; ++it, ++index ) - { - const auto currentName = it->name.GetString(); - if( ( std::strncmp( searchName, currentName, len ) == 0 ) && - ( std::strlen( currentName ) == len ) ) - { - itsIndex = index; - return; - } - } - - throw Exception("JSON Parsing failed - provided NVP (" + std::string(searchName) + ") not found"); - } - - private: - MemberIterator itsMemberItBegin, itsMemberItEnd; //!< The member iterator (object) - ValueIterator itsValueItBegin; //!< The value iterator (array) - size_t itsIndex; //!< The current index of this iterator - enum Type {Value, Member, Null_} itsType; //!< Whether this holds values (array) or members (objects) or nothing - }; - - //! Searches for the expectedName node if it doesn't match the actualName - /*! This needs to be called before every load or node start occurs. This function will - check to see if an NVP has been provided (with setNextName) and if so, see if that name matches the actual - next name given. If the names do not match, it will search in the current level of the JSON for that name. - If the name is not found, an exception will be thrown. - - Resets the NVP name after called. - - @throws Exception if an expectedName is given and not found */ - inline void search() - { - // The name an NVP provided with setNextName() - if( itsNextName ) - { - // The actual name of the current node - auto const actualName = itsIteratorStack.back().name(); - - // Do a search if we don't see a name coming up, or if the names don't match - if( !actualName || std::strcmp( itsNextName, actualName ) != 0 ) - itsIteratorStack.back().search( itsNextName ); - } - - itsNextName = nullptr; - } - - public: - //! Starts a new node, going into its proper iterator - /*! This places an iterator for the next node to be parsed onto the iterator stack. If the next - node is an array, this will be a value iterator, otherwise it will be a member iterator. - - By default our strategy is to start with the document root node and then recursively iterate through - all children in the order they show up in the document. - We don't need to know NVPs to do this; we'll just blindly load in the order things appear in. - - If we were given an NVP, we will search for it if it does not match our the name of the next node - that would normally be loaded. This functionality is provided by search(). */ - void startNode() - { - search(); - - if(itsIteratorStack.back().value().IsArray()) - itsIteratorStack.emplace_back(itsIteratorStack.back().value().Begin(), itsIteratorStack.back().value().End()); - else - itsIteratorStack.emplace_back(itsIteratorStack.back().value().MemberBegin(), itsIteratorStack.back().value().MemberEnd()); - } - - //! Finishes the most recently started node - void finishNode() - { - itsIteratorStack.pop_back(); - ++itsIteratorStack.back(); - } - - //! Retrieves the current node name - /*! @return nullptr if no name exists */ - const char * getNodeName() const - { - return itsIteratorStack.back().name(); - } - - //! Sets the name for the next node created with startNode - void setNextName( const char * name ) - { - itsNextName = name; - } - - //! Loads a value from the current node - small signed overload - template ::value, - sizeof(T) < sizeof(int64_t)> = traits::sfinae> inline - void loadValue(T & val) - { - search(); - - val = static_cast( itsIteratorStack.back().value().GetInt() ); - ++itsIteratorStack.back(); - } - - //! Loads a value from the current node - small unsigned overload - template ::value, - sizeof(T) < sizeof(uint64_t), - !std::is_same::value> = traits::sfinae> inline - void loadValue(T & val) - { - search(); - - val = static_cast( itsIteratorStack.back().value().GetUint() ); - ++itsIteratorStack.back(); - } - - //! Loads a value from the current node - bool overload - void loadValue(bool & val) { search(); val = itsIteratorStack.back().value().GetBool(); ++itsIteratorStack.back(); } - //! Loads a value from the current node - int64 overload - void loadValue(int64_t & val) { search(); val = itsIteratorStack.back().value().GetInt64(); ++itsIteratorStack.back(); } - //! Loads a value from the current node - uint64 overload - void loadValue(uint64_t & val) { search(); val = itsIteratorStack.back().value().GetUint64(); ++itsIteratorStack.back(); } - //! Loads a value from the current node - float overload - void loadValue(float & val) { search(); val = static_cast(itsIteratorStack.back().value().GetDouble()); ++itsIteratorStack.back(); } - //! Loads a value from the current node - double overload - void loadValue(double & val) { search(); val = itsIteratorStack.back().value().GetDouble(); ++itsIteratorStack.back(); } - //! Loads a value from the current node - string overload - void loadValue(std::string & val) { search(); val = itsIteratorStack.back().value().GetString(); ++itsIteratorStack.back(); } - //! Loads a nullptr from the current node - void loadValue(std::nullptr_t&) { search(); CEREAL_RAPIDJSON_ASSERT(itsIteratorStack.back().value().IsNull()); ++itsIteratorStack.back(); } - - // Special cases to handle various flavors of long, which tend to conflict with - // the int32_t or int64_t on various compiler/OS combinations. MSVC doesn't need any of this. - #ifndef _MSC_VER - private: - //! 32 bit signed long loading from current node - template inline - typename std::enable_if::value, void>::type - loadLong(T & l){ loadValue( reinterpret_cast( l ) ); } - - //! non 32 bit signed long loading from current node - template inline - typename std::enable_if::value, void>::type - loadLong(T & l){ loadValue( reinterpret_cast( l ) ); } - - //! 32 bit unsigned long loading from current node - template inline - typename std::enable_if::value, void>::type - loadLong(T & lu){ loadValue( reinterpret_cast( lu ) ); } - - //! non 32 bit unsigned long loading from current node - template inline - typename std::enable_if::value, void>::type - loadLong(T & lu){ loadValue( reinterpret_cast( lu ) ); } - - public: - //! Serialize a long if it would not be caught otherwise - template inline - typename std::enable_if::value && - sizeof(T) >= sizeof(std::int64_t) && - !std::is_same::value, void>::type - loadValue( T & t ){ loadLong(t); } - - //! Serialize an unsigned long if it would not be caught otherwise - template inline - typename std::enable_if::value && - sizeof(T) >= sizeof(std::uint64_t) && - !std::is_same::value, void>::type - loadValue( T & t ){ loadLong(t); } - #endif // _MSC_VER - - private: - //! Convert a string to a long long - void stringToNumber( std::string const & str, long long & val ) { val = std::stoll( str ); } - //! Convert a string to an unsigned long long - void stringToNumber( std::string const & str, unsigned long long & val ) { val = std::stoull( str ); } - //! Convert a string to a long double - void stringToNumber( std::string const & str, long double & val ) { val = std::stold( str ); } - - public: - //! Loads a value from the current node - long double and long long overloads - template ::value, - !std::is_same::value, - !std::is_same::value, - !std::is_same::value, - !std::is_same::value, - (sizeof(T) >= sizeof(long double) || sizeof(T) >= sizeof(long long))> = traits::sfinae> - inline void loadValue(T & val) - { - std::string encoded; - loadValue( encoded ); - stringToNumber( encoded, val ); - } - - //! Loads the size for a SizeTag - void loadSize(size_type & size) - { - if (itsIteratorStack.size() == 1) - size = itsDocument.Size(); - else - size = (itsIteratorStack.rbegin() + 1)->value().Size(); - } - - //! @} - - private: - const char * itsNextName; //!< Next name set by NVP - ReadStream itsReadStream; //!< Rapidjson write stream - std::vector itsIteratorStack; //!< 'Stack' of rapidJSON iterators - CEREAL_RAPIDJSON_NAMESPACE::Document itsDocument; //!< Rapidjson document - }; - - // ###################################################################### - // JSONArchive prologue and epilogue functions - // ###################################################################### - - // ###################################################################### - //! Prologue for NVPs for JSON archives - /*! NVPs do not start or finish nodes - they just set up the names */ - template inline - void prologue( JSONOutputArchive &, NameValuePair const & ) - { } - - //! Prologue for NVPs for JSON archives - template inline - void prologue( JSONInputArchive &, NameValuePair const & ) - { } - - // ###################################################################### - //! Epilogue for NVPs for JSON archives - /*! NVPs do not start or finish nodes - they just set up the names */ - template inline - void epilogue( JSONOutputArchive &, NameValuePair const & ) - { } - - //! Epilogue for NVPs for JSON archives - /*! NVPs do not start or finish nodes - they just set up the names */ - template inline - void epilogue( JSONInputArchive &, NameValuePair const & ) - { } - - // ###################################################################### - //! Prologue for deferred data for JSON archives - /*! Do nothing for the defer wrapper */ - template inline - void prologue( JSONOutputArchive &, DeferredData const & ) - { } - - //! Prologue for deferred data for JSON archives - template inline - void prologue( JSONInputArchive &, DeferredData const & ) - { } - - // ###################################################################### - //! Epilogue for deferred for JSON archives - /*! NVPs do not start or finish nodes - they just set up the names */ - template inline - void epilogue( JSONOutputArchive &, DeferredData const & ) - { } - - //! Epilogue for deferred for JSON archives - /*! Do nothing for the defer wrapper */ - template inline - void epilogue( JSONInputArchive &, DeferredData const & ) - { } - - // ###################################################################### - //! Prologue for SizeTags for JSON archives - /*! SizeTags are strictly ignored for JSON, they just indicate - that the current node should be made into an array */ - template inline - void prologue( JSONOutputArchive & ar, SizeTag const & ) - { - ar.makeArray(); - } - - //! Prologue for SizeTags for JSON archives - template inline - void prologue( JSONInputArchive &, SizeTag const & ) - { } - - // ###################################################################### - //! Epilogue for SizeTags for JSON archives - /*! SizeTags are strictly ignored for JSON */ - template inline - void epilogue( JSONOutputArchive &, SizeTag const & ) - { } - - //! Epilogue for SizeTags for JSON archives - template inline - void epilogue( JSONInputArchive &, SizeTag const & ) - { } - - // ###################################################################### - //! Prologue for all other types for JSON archives (except minimal types) - /*! Starts a new node, named either automatically or by some NVP, - that may be given data by the type about to be archived - - Minimal types do not start or finish nodes */ - template ::value, - !traits::has_minimal_base_class_serialization::value, - !traits::has_minimal_output_serialization::value> = traits::sfinae> - inline void prologue( JSONOutputArchive & ar, T const & ) - { - ar.startNode(); - } - - //! Prologue for all other types for JSON archives - template ::value, - !traits::has_minimal_base_class_serialization::value, - !traits::has_minimal_input_serialization::value> = traits::sfinae> - inline void prologue( JSONInputArchive & ar, T const & ) - { - ar.startNode(); - } - - // ###################################################################### - //! Epilogue for all other types other for JSON archives (except minimal types) - /*! Finishes the node created in the prologue - - Minimal types do not start or finish nodes */ - template ::value, - !traits::has_minimal_base_class_serialization::value, - !traits::has_minimal_output_serialization::value> = traits::sfinae> - inline void epilogue( JSONOutputArchive & ar, T const & ) - { - ar.finishNode(); - } - - //! Epilogue for all other types other for JSON archives - template ::value, - !traits::has_minimal_base_class_serialization::value, - !traits::has_minimal_input_serialization::value> = traits::sfinae> - inline void epilogue( JSONInputArchive & ar, T const & ) - { - ar.finishNode(); - } - - // ###################################################################### - //! Prologue for arithmetic types for JSON archives - inline - void prologue( JSONOutputArchive & ar, std::nullptr_t const & ) - { - ar.writeName(); - } - - //! Prologue for arithmetic types for JSON archives - inline - void prologue( JSONInputArchive &, std::nullptr_t const & ) - { } - - // ###################################################################### - //! Epilogue for arithmetic types for JSON archives - inline - void epilogue( JSONOutputArchive &, std::nullptr_t const & ) - { } - - //! Epilogue for arithmetic types for JSON archives - inline - void epilogue( JSONInputArchive &, std::nullptr_t const & ) - { } - - // ###################################################################### - //! Prologue for arithmetic types for JSON archives - template ::value> = traits::sfinae> inline - void prologue( JSONOutputArchive & ar, T const & ) - { - ar.writeName(); - } - - //! Prologue for arithmetic types for JSON archives - template ::value> = traits::sfinae> inline - void prologue( JSONInputArchive &, T const & ) - { } - - // ###################################################################### - //! Epilogue for arithmetic types for JSON archives - template ::value> = traits::sfinae> inline - void epilogue( JSONOutputArchive &, T const & ) - { } - - //! Epilogue for arithmetic types for JSON archives - template ::value> = traits::sfinae> inline - void epilogue( JSONInputArchive &, T const & ) - { } - - // ###################################################################### - //! Prologue for strings for JSON archives - template inline - void prologue(JSONOutputArchive & ar, std::basic_string const &) - { - ar.writeName(); - } - - //! Prologue for strings for JSON archives - template inline - void prologue(JSONInputArchive &, std::basic_string const &) - { } - - // ###################################################################### - //! Epilogue for strings for JSON archives - template inline - void epilogue(JSONOutputArchive &, std::basic_string const &) - { } - - //! Epilogue for strings for JSON archives - template inline - void epilogue(JSONInputArchive &, std::basic_string const &) - { } - - // ###################################################################### - // Common JSONArchive serialization functions - // ###################################################################### - //! Serializing NVP types to JSON - template inline - void CEREAL_SAVE_FUNCTION_NAME( JSONOutputArchive & ar, NameValuePair const & t ) - { - ar.setNextName( t.name ); - ar( t.value ); - } - - template inline - void CEREAL_LOAD_FUNCTION_NAME( JSONInputArchive & ar, NameValuePair & t ) - { - ar.setNextName( t.name ); - ar( t.value ); - } - - //! Saving for nullptr to JSON - inline - void CEREAL_SAVE_FUNCTION_NAME(JSONOutputArchive & ar, std::nullptr_t const & t) - { - ar.saveValue( t ); - } - - //! Loading arithmetic from JSON - inline - void CEREAL_LOAD_FUNCTION_NAME(JSONInputArchive & ar, std::nullptr_t & t) - { - ar.loadValue( t ); - } - - //! Saving for arithmetic to JSON - template ::value> = traits::sfinae> inline - void CEREAL_SAVE_FUNCTION_NAME(JSONOutputArchive & ar, T const & t) - { - ar.saveValue( t ); - } - - //! Loading arithmetic from JSON - template ::value> = traits::sfinae> inline - void CEREAL_LOAD_FUNCTION_NAME(JSONInputArchive & ar, T & t) - { - ar.loadValue( t ); - } - - //! saving string to JSON - template inline - void CEREAL_SAVE_FUNCTION_NAME(JSONOutputArchive & ar, std::basic_string const & str) - { - ar.saveValue( str ); - } - - //! loading string from JSON - template inline - void CEREAL_LOAD_FUNCTION_NAME(JSONInputArchive & ar, std::basic_string & str) - { - ar.loadValue( str ); - } - - // ###################################################################### - //! Saving SizeTags to JSON - template inline - void CEREAL_SAVE_FUNCTION_NAME( JSONOutputArchive &, SizeTag const & ) - { - // nothing to do here, we don't explicitly save the size - } - - //! Loading SizeTags from JSON - template inline - void CEREAL_LOAD_FUNCTION_NAME( JSONInputArchive & ar, SizeTag & st ) - { - ar.loadSize( st.size ); - } -} // namespace cereal - -// register archives for polymorphic support -CEREAL_REGISTER_ARCHIVE(cereal::JSONInputArchive) -CEREAL_REGISTER_ARCHIVE(cereal::JSONOutputArchive) - -// tie input and output archives together -CEREAL_SETUP_ARCHIVE_TRAITS(cereal::JSONInputArchive, cereal::JSONOutputArchive) - -#endif // CEREAL_ARCHIVES_JSON_HPP_ diff --git a/lib/cereal-1.3.0/include/cereal/archives/portable_binary.hpp b/lib/cereal-1.3.0/include/cereal/archives/portable_binary.hpp deleted file mode 100644 index 59b72a6cc..000000000 --- a/lib/cereal-1.3.0/include/cereal/archives/portable_binary.hpp +++ /dev/null @@ -1,334 +0,0 @@ -/*! \file binary.hpp - \brief Binary input and output archives */ -/* - Copyright (c) 2014, Randolph Voorhies, Shane Grant - All rights reserved. - - Redistribution and use in source and binary forms, with or without - modification, are permitted provided that the following conditions are met: - * Redistributions of source code must retain the above copyright - notice, this list of conditions and the following disclaimer. - * Redistributions in binary form must reproduce the above copyright - notice, this list of conditions and the following disclaimer in the - documentation and/or other materials provided with the distribution. - * Neither the name of cereal nor the - names of its contributors may be used to endorse or promote products - derived from this software without specific prior written permission. - - THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND - ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED - WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE - DISCLAIMED. IN NO EVENT SHALL RANDOLPH VOORHIES OR SHANE GRANT BE LIABLE FOR ANY - DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES - (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; - LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND - ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT - (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS - SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. -*/ -#ifndef CEREAL_ARCHIVES_PORTABLE_BINARY_HPP_ -#define CEREAL_ARCHIVES_PORTABLE_BINARY_HPP_ - -#include "cereal/cereal.hpp" -#include -#include - -namespace cereal -{ - namespace portable_binary_detail - { - //! Returns true if the current machine is little endian - /*! @ingroup Internal */ - inline std::uint8_t is_little_endian() - { - static std::int32_t test = 1; - return *reinterpret_cast( &test ) == 1; - } - - //! Swaps the order of bytes for some chunk of memory - /*! @param data The data as a uint8_t pointer - @tparam DataSize The true size of the data - @ingroup Internal */ - template - inline void swap_bytes( std::uint8_t * data ) - { - for( std::size_t i = 0, end = DataSize / 2; i < end; ++i ) - std::swap( data[i], data[DataSize - i - 1] ); - } - } // end namespace portable_binary_detail - - // ###################################################################### - //! An output archive designed to save data in a compact binary representation portable over different architectures - /*! This archive outputs data to a stream in an extremely compact binary - representation with as little extra metadata as possible. - - This archive will record the endianness of the data as well as the desired in/out endianness - and assuming that the user takes care of ensuring serialized types are the same size - across machines, is portable over different architectures. - - When using a binary archive and a file stream, you must use the - std::ios::binary format flag to avoid having your data altered - inadvertently. - - \warning This archive has not been thoroughly tested across different architectures. - Please report any issues, optimizations, or feature requests at - the project github. - - \ingroup Archives */ - class PortableBinaryOutputArchive : public OutputArchive - { - public: - //! A class containing various advanced options for the PortableBinaryOutput archive - class Options - { - public: - //! Represents desired endianness - enum class Endianness : std::uint8_t - { big, little }; - - //! Default options, preserve system endianness - static Options Default(){ return Options(); } - - //! Save as little endian - static Options LittleEndian(){ return Options( Endianness::little ); } - - //! Save as big endian - static Options BigEndian(){ return Options( Endianness::big ); } - - //! Specify specific options for the PortableBinaryOutputArchive - /*! @param outputEndian The desired endianness of saved (output) data */ - explicit Options( Endianness outputEndian = getEndianness() ) : - itsOutputEndianness( outputEndian ) { } - - private: - //! Gets the endianness of the system - inline static Endianness getEndianness() - { return portable_binary_detail::is_little_endian() ? Endianness::little : Endianness::big; } - - //! Checks if Options is set for little endian - inline std::uint8_t is_little_endian() const - { return itsOutputEndianness == Endianness::little; } - - friend class PortableBinaryOutputArchive; - Endianness itsOutputEndianness; - }; - - //! Construct, outputting to the provided stream - /*! @param stream The stream to output to. Should be opened with std::ios::binary flag. - @param options The PortableBinary specific options to use. See the Options struct - for the values of default parameters */ - PortableBinaryOutputArchive(std::ostream & stream, Options const & options = Options::Default()) : - OutputArchive(this), - itsStream(stream), - itsConvertEndianness( portable_binary_detail::is_little_endian() ^ options.is_little_endian() ) - { - this->operator()( options.is_little_endian() ); - } - - ~PortableBinaryOutputArchive() CEREAL_NOEXCEPT = default; - - //! Writes size bytes of data to the output stream - template inline - void saveBinary( const void * data, std::streamsize size ) - { - std::streamsize writtenSize = 0; - - if( itsConvertEndianness ) - { - for( std::streamsize i = 0; i < size; i += DataSize ) - for( std::streamsize j = 0; j < DataSize; ++j ) - writtenSize += itsStream.rdbuf()->sputn( reinterpret_cast( data ) + DataSize - j - 1 + i, 1 ); - } - else - writtenSize = itsStream.rdbuf()->sputn( reinterpret_cast( data ), size ); - - if(writtenSize != size) - throw Exception("Failed to write " + std::to_string(size) + " bytes to output stream! Wrote " + std::to_string(writtenSize)); - } - - private: - std::ostream & itsStream; - const uint8_t itsConvertEndianness; //!< If set to true, we will need to swap bytes upon saving - }; - - // ###################################################################### - //! An input archive designed to load data saved using PortableBinaryOutputArchive - /*! This archive outputs data to a stream in an extremely compact binary - representation with as little extra metadata as possible. - - This archive will load the endianness of the serialized data and - if necessary transform it to match that of the local machine. This comes - at a significant performance cost compared to non portable archives if - the transformation is necessary, and also causes a small performance hit - even if it is not necessary. - - It is recommended to use portable archives only if you know that you will - be sending binary data to machines with different endianness. - - The archive will do nothing to ensure types are the same size - that is - the responsibility of the user. - - When using a binary archive and a file stream, you must use the - std::ios::binary format flag to avoid having your data altered - inadvertently. - - \warning This archive has not been thoroughly tested across different architectures. - Please report any issues, optimizations, or feature requests at - the project github. - - \ingroup Archives */ - class PortableBinaryInputArchive : public InputArchive - { - public: - //! A class containing various advanced options for the PortableBinaryInput archive - class Options - { - public: - //! Represents desired endianness - enum class Endianness : std::uint8_t - { big, little }; - - //! Default options, preserve system endianness - static Options Default(){ return Options(); } - - //! Load into little endian - static Options LittleEndian(){ return Options( Endianness::little ); } - - //! Load into big endian - static Options BigEndian(){ return Options( Endianness::big ); } - - //! Specify specific options for the PortableBinaryInputArchive - /*! @param inputEndian The desired endianness of loaded (input) data */ - explicit Options( Endianness inputEndian = getEndianness() ) : - itsInputEndianness( inputEndian ) { } - - private: - //! Gets the endianness of the system - inline static Endianness getEndianness() - { return portable_binary_detail::is_little_endian() ? Endianness::little : Endianness::big; } - - //! Checks if Options is set for little endian - inline std::uint8_t is_little_endian() const - { return itsInputEndianness == Endianness::little; } - - friend class PortableBinaryInputArchive; - Endianness itsInputEndianness; - }; - - //! Construct, loading from the provided stream - /*! @param stream The stream to read from. Should be opened with std::ios::binary flag. - @param options The PortableBinary specific options to use. See the Options struct - for the values of default parameters */ - PortableBinaryInputArchive(std::istream & stream, Options const & options = Options::Default()) : - InputArchive(this), - itsStream(stream), - itsConvertEndianness( false ) - { - uint8_t streamLittleEndian; - this->operator()( streamLittleEndian ); - itsConvertEndianness = options.is_little_endian() ^ streamLittleEndian; - } - - ~PortableBinaryInputArchive() CEREAL_NOEXCEPT = default; - - //! Reads size bytes of data from the input stream - /*! @param data The data to save - @param size The number of bytes in the data - @tparam DataSize T The size of the actual type of the data elements being loaded */ - template inline - void loadBinary( void * const data, std::streamsize size ) - { - // load data - auto const readSize = itsStream.rdbuf()->sgetn( reinterpret_cast( data ), size ); - - if(readSize != size) - throw Exception("Failed to read " + std::to_string(size) + " bytes from input stream! Read " + std::to_string(readSize)); - - // flip bits if needed - if( itsConvertEndianness ) - { - std::uint8_t * ptr = reinterpret_cast( data ); - for( std::streamsize i = 0; i < size; i += DataSize ) - portable_binary_detail::swap_bytes( ptr + i ); - } - } - - private: - std::istream & itsStream; - uint8_t itsConvertEndianness; //!< If set to true, we will need to swap bytes upon loading - }; - - // ###################################################################### - // Common BinaryArchive serialization functions - - //! Saving for POD types to portable binary - template inline - typename std::enable_if::value, void>::type - CEREAL_SAVE_FUNCTION_NAME(PortableBinaryOutputArchive & ar, T const & t) - { - static_assert( !std::is_floating_point::value || - (std::is_floating_point::value && std::numeric_limits::is_iec559), - "Portable binary only supports IEEE 754 standardized floating point" ); - ar.template saveBinary(std::addressof(t), sizeof(t)); - } - - //! Loading for POD types from portable binary - template inline - typename std::enable_if::value, void>::type - CEREAL_LOAD_FUNCTION_NAME(PortableBinaryInputArchive & ar, T & t) - { - static_assert( !std::is_floating_point::value || - (std::is_floating_point::value && std::numeric_limits::is_iec559), - "Portable binary only supports IEEE 754 standardized floating point" ); - ar.template loadBinary(std::addressof(t), sizeof(t)); - } - - //! Serializing NVP types to portable binary - template inline - CEREAL_ARCHIVE_RESTRICT(PortableBinaryInputArchive, PortableBinaryOutputArchive) - CEREAL_SERIALIZE_FUNCTION_NAME( Archive & ar, NameValuePair & t ) - { - ar( t.value ); - } - - //! Serializing SizeTags to portable binary - template inline - CEREAL_ARCHIVE_RESTRICT(PortableBinaryInputArchive, PortableBinaryOutputArchive) - CEREAL_SERIALIZE_FUNCTION_NAME( Archive & ar, SizeTag & t ) - { - ar( t.size ); - } - - //! Saving binary data to portable binary - template inline - void CEREAL_SAVE_FUNCTION_NAME(PortableBinaryOutputArchive & ar, BinaryData const & bd) - { - typedef typename std::remove_pointer::type TT; - static_assert( !std::is_floating_point::value || - (std::is_floating_point::value && std::numeric_limits::is_iec559), - "Portable binary only supports IEEE 754 standardized floating point" ); - - ar.template saveBinary( bd.data, static_cast( bd.size ) ); - } - - //! Loading binary data from portable binary - template inline - void CEREAL_LOAD_FUNCTION_NAME(PortableBinaryInputArchive & ar, BinaryData & bd) - { - typedef typename std::remove_pointer::type TT; - static_assert( !std::is_floating_point::value || - (std::is_floating_point::value && std::numeric_limits::is_iec559), - "Portable binary only supports IEEE 754 standardized floating point" ); - - ar.template loadBinary( bd.data, static_cast( bd.size ) ); - } -} // namespace cereal - -// register archives for polymorphic support -CEREAL_REGISTER_ARCHIVE(cereal::PortableBinaryOutputArchive) -CEREAL_REGISTER_ARCHIVE(cereal::PortableBinaryInputArchive) - -// tie input and output archives together -CEREAL_SETUP_ARCHIVE_TRAITS(cereal::PortableBinaryInputArchive, cereal::PortableBinaryOutputArchive) - -#endif // CEREAL_ARCHIVES_PORTABLE_BINARY_HPP_ diff --git a/lib/cereal-1.3.0/include/cereal/archives/xml.hpp b/lib/cereal-1.3.0/include/cereal/archives/xml.hpp deleted file mode 100644 index 23b41269d..000000000 --- a/lib/cereal-1.3.0/include/cereal/archives/xml.hpp +++ /dev/null @@ -1,956 +0,0 @@ -/*! \file xml.hpp - \brief XML input and output archives */ -/* - Copyright (c) 2014, Randolph Voorhies, Shane Grant - All rights reserved. - - Redistribution and use in source and binary forms, with or without - modification, are permitted provided that the following conditions are met: - * Redistributions of source code must retain the above copyright - notice, this list of conditions and the following disclaimer. - * Redistributions in binary form must reproduce the above copyright - notice, this list of conditions and the following disclaimer in the - documentation and/or other materials provided with the distribution. - * Neither the name of cereal nor the - names of its contributors may be used to endorse or promote products - derived from this software without specific prior written permission. - - THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND - ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED - WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE - DISCLAIMED. IN NO EVENT SHALL RANDOLPH VOORHIES OR SHANE GRANT BE LIABLE FOR ANY - DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES - (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; - LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND - ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT - (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS - SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. -*/ -#ifndef CEREAL_ARCHIVES_XML_HPP_ -#define CEREAL_ARCHIVES_XML_HPP_ -#include "cereal/cereal.hpp" -#include "cereal/details/util.hpp" - -#include "cereal/external/rapidxml/rapidxml.hpp" -#include "cereal/external/rapidxml/rapidxml_print.hpp" -#include "cereal/external/base64.hpp" - -#include -#include -#include -#include -#include -#include -#include - -namespace cereal -{ - namespace xml_detail - { - #ifndef CEREAL_XML_STRING_VALUE - //! The default name for the root node in a cereal xml archive. - /*! You can define CEREAL_XML_STRING_VALUE to be different assuming you do so - before this file is included. */ - #define CEREAL_XML_STRING_VALUE "cereal" - #endif // CEREAL_XML_STRING_VALUE - - //! The name given to the root node in a cereal xml archive - static const char * CEREAL_XML_STRING = CEREAL_XML_STRING_VALUE; - - //! Returns true if the character is whitespace - inline bool isWhitespace( char c ) - { - return c == ' ' || c == '\t' || c == '\n' || c == '\r'; - } - } - - // ###################################################################### - //! An output archive designed to save data to XML - /*! This archive uses RapidXML to build an in memory XML tree of the - data it serializes before outputting it to its stream upon destruction. - This archive should be used in an RAII fashion, letting - the automatic destruction of the object cause the flush to its stream. - - XML archives provides a human readable output but at decreased - performance (both in time and space) compared to binary archives. - - XML benefits greatly from name-value pairs, which if present, will - name the nodes in the output. If these are not present, each level - of the output tree will be given an automatically generated delimited name. - - The precision of the output archive controls the number of decimals output - for floating point numbers and should be sufficiently large (i.e. at least 20) - if there is a desire to have binary equality between the numbers output and - those read in. In general you should expect a loss of precision when going - from floating point to text and back. - - XML archives can optionally print the type of everything they serialize, which - adds an attribute to each node. - - XML archives do not output the size information for any dynamically sized structure - and instead infer it from the number of children for a node. This means that data - can be hand edited for dynamic sized structures and will still be readable. This - is accomplished through the cereal::SizeTag object, which will also add an attribute - to its parent field. - \ingroup Archives */ - class XMLOutputArchive : public OutputArchive, public traits::TextArchive - { - public: - /*! @name Common Functionality - Common use cases for directly interacting with an XMLOutputArchive */ - //! @{ - - //! A class containing various advanced options for the XML archive - /*! Options can either be directly passed to the constructor, or chained using the - modifier functions for an interface analogous to named parameters */ - class Options - { - public: - //! Default options - static Options Default(){ return Options(); } - - //! Specify specific options for the XMLOutputArchive - /*! @param precision_ The precision used for floating point numbers - @param indent_ Whether to indent each line of XML - @param outputType_ Whether to output the type of each serialized object as an attribute - @param sizeAttributes_ Whether dynamically sized containers output the size=dynamic attribute */ - explicit Options( int precision_ = std::numeric_limits::max_digits10, - bool indent_ = true, - bool outputType_ = false, - bool sizeAttributes_ = true ) : - itsPrecision( precision_ ), - itsIndent( indent_ ), - itsOutputType( outputType_ ), - itsSizeAttributes( sizeAttributes_ ) - { } - - /*! @name Option Modifiers - An interface for setting option settings analogous to named parameters. - - @code{cpp} - cereal::XMLOutputArchive ar( myStream, - cereal::XMLOutputArchive::Options() - .indent(true) - .sizeAttributes(false) ); - @endcode - */ - //! @{ - - //! Sets the precision used for floaing point numbers - Options & precision( int value ){ itsPrecision = value; return * this; } - //! Whether to indent each line of XML - Options & indent( bool enable ){ itsIndent = enable; return *this; } - //! Whether to output the type of each serialized object as an attribute - Options & outputType( bool enable ){ itsOutputType = enable; return *this; } - //! Whether dynamically sized containers (e.g. vector) output the size=dynamic attribute - Options & sizeAttributes( bool enable ){ itsSizeAttributes = enable; return *this; } - - //! @} - - private: - friend class XMLOutputArchive; - int itsPrecision; - bool itsIndent; - bool itsOutputType; - bool itsSizeAttributes; - }; - - //! Construct, outputting to the provided stream upon destruction - /*! @param stream The stream to output to. Note that XML is only guaranteed to flush - its output to the stream upon destruction. - @param options The XML specific options to use. See the Options struct - for the values of default parameters */ - XMLOutputArchive( std::ostream & stream, Options const & options = Options::Default() ) : - OutputArchive(this), - itsStream(stream), - itsOutputType( options.itsOutputType ), - itsIndent( options.itsIndent ), - itsSizeAttributes(options.itsSizeAttributes) - { - // rapidxml will delete all allocations when xml_document is cleared - auto node = itsXML.allocate_node( rapidxml::node_declaration ); - node->append_attribute( itsXML.allocate_attribute( "version", "1.0" ) ); - node->append_attribute( itsXML.allocate_attribute( "encoding", "utf-8" ) ); - itsXML.append_node( node ); - - // allocate root node - auto root = itsXML.allocate_node( rapidxml::node_element, xml_detail::CEREAL_XML_STRING ); - itsXML.append_node( root ); - itsNodes.emplace( root ); - - // set attributes on the streams - itsStream << std::boolalpha; - itsStream.precision( options.itsPrecision ); - itsOS << std::boolalpha; - itsOS.precision( options.itsPrecision ); - } - - //! Destructor, flushes the XML - ~XMLOutputArchive() CEREAL_NOEXCEPT - { - const int flags = itsIndent ? 0x0 : rapidxml::print_no_indenting; - rapidxml::print( itsStream, itsXML, flags ); - itsXML.clear(); - } - - //! Saves some binary data, encoded as a base64 string, with an optional name - /*! This can be called directly by users and it will automatically create a child node for - the current XML node, populate it with a base64 encoded string, and optionally name - it. The node will be finished after it has been populated. */ - void saveBinaryValue( const void * data, size_t size, const char * name = nullptr ) - { - itsNodes.top().name = name; - - startNode(); - - auto base64string = base64::encode( reinterpret_cast( data ), size ); - saveValue( base64string ); - - if( itsOutputType ) - itsNodes.top().node->append_attribute( itsXML.allocate_attribute( "type", "cereal binary data" ) ); - - finishNode(); - } - - //! @} - /*! @name Internal Functionality - Functionality designed for use by those requiring control over the inner mechanisms of - the XMLOutputArchive */ - //! @{ - - //! Creates a new node that is a child of the node at the top of the stack - /*! Nodes will be given a name that has either been pre-set by a name value pair, - or generated based upon a counter unique to the parent node. If you want to - give a node a specific name, use setNextName prior to calling startNode. - - The node will then be pushed onto the node stack. */ - void startNode() - { - // generate a name for this new node - const auto nameString = itsNodes.top().getValueName(); - - // allocate strings for all of the data in the XML object - auto namePtr = itsXML.allocate_string( nameString.data(), nameString.length() + 1 ); - - // insert into the XML - auto node = itsXML.allocate_node( rapidxml::node_element, namePtr, nullptr, nameString.size() ); - itsNodes.top().node->append_node( node ); - itsNodes.emplace( node ); - } - - //! Designates the most recently added node as finished - void finishNode() - { - itsNodes.pop(); - } - - //! Sets the name for the next node created with startNode - void setNextName( const char * name ) - { - itsNodes.top().name = name; - } - - //! Saves some data, encoded as a string, into the current top level node - /*! The data will be be named with the most recent name if one exists, - otherwise it will be given some default delimited value that depends upon - the parent node */ - template inline - void saveValue( T const & value ) - { - itsOS.clear(); itsOS.seekp( 0, std::ios::beg ); - itsOS << value << std::ends; - - auto strValue = itsOS.str(); - - // itsOS.str() may contain data from previous calls after the first '\0' that was just inserted - // and this data is counted in the length call. We make sure to remove that section so that the - // whitespace validation is done properly - strValue.resize(std::strlen(strValue.c_str())); - - // If the first or last character is a whitespace, add xml:space attribute - const auto len = strValue.length(); - if ( len > 0 && ( xml_detail::isWhitespace( strValue[0] ) || xml_detail::isWhitespace( strValue[len - 1] ) ) ) - { - itsNodes.top().node->append_attribute( itsXML.allocate_attribute( "xml:space", "preserve" ) ); - } - - // allocate strings for all of the data in the XML object - auto dataPtr = itsXML.allocate_string(strValue.c_str(), strValue.length() + 1 ); - - // insert into the XML - itsNodes.top().node->append_node( itsXML.allocate_node( rapidxml::node_data, nullptr, dataPtr ) ); - } - - //! Overload for uint8_t prevents them from being serialized as characters - void saveValue( uint8_t const & value ) - { - saveValue( static_cast( value ) ); - } - - //! Overload for int8_t prevents them from being serialized as characters - void saveValue( int8_t const & value ) - { - saveValue( static_cast( value ) ); - } - - //! Causes the type to be appended as an attribute to the most recently made node if output type is set to true - template inline - void insertType() - { - if( !itsOutputType ) - return; - - // generate a name for this new node - const auto nameString = util::demangledName(); - - // allocate strings for all of the data in the XML object - auto namePtr = itsXML.allocate_string( nameString.data(), nameString.length() + 1 ); - - itsNodes.top().node->append_attribute( itsXML.allocate_attribute( "type", namePtr ) ); - } - - //! Appends an attribute to the current top level node - void appendAttribute( const char * name, const char * value ) - { - auto namePtr = itsXML.allocate_string( name ); - auto valuePtr = itsXML.allocate_string( value ); - itsNodes.top().node->append_attribute( itsXML.allocate_attribute( namePtr, valuePtr ) ); - } - - bool hasSizeAttributes() const { return itsSizeAttributes; } - - protected: - //! A struct that contains metadata about a node - struct NodeInfo - { - NodeInfo( rapidxml::xml_node<> * n = nullptr, - const char * nm = nullptr ) : - node( n ), - counter( 0 ), - name( nm ) - { } - - rapidxml::xml_node<> * node; //!< A pointer to this node - size_t counter; //!< The counter for naming child nodes - const char * name; //!< The name for the next child node - - //! Gets the name for the next child node created from this node - /*! The name will be automatically generated using the counter if - a name has not been previously set. If a name has been previously - set, that name will be returned only once */ - std::string getValueName() - { - if( name ) - { - auto n = name; - name = nullptr; - return {n}; - } - else - return "value" + std::to_string( counter++ ) + "\0"; - } - }; // NodeInfo - - //! @} - - private: - std::ostream & itsStream; //!< The output stream - rapidxml::xml_document<> itsXML; //!< The XML document - std::stack itsNodes; //!< A stack of nodes added to the document - std::ostringstream itsOS; //!< Used to format strings internally - bool itsOutputType; //!< Controls whether type information is printed - bool itsIndent; //!< Controls whether indenting is used - bool itsSizeAttributes; //!< Controls whether lists have a size attribute - }; // XMLOutputArchive - - // ###################################################################### - //! An output archive designed to load data from XML - /*! This archive uses RapidXML to build an in memory XML tree of the - data in the stream it is given before loading any types serialized. - - As with the output XML archive, the preferred way to use this archive is in - an RAII fashion, ensuring its destruction after all data has been read. - - Input XML should have been produced by the XMLOutputArchive. Data can - only be added to dynamically sized containers - the input archive will - determine their size by looking at the number of child nodes. Data that - did not originate from an XMLOutputArchive is not officially supported, - but may be possible to use if properly formatted. - - The XMLInputArchive does not require that nodes are loaded in the same - order they were saved by XMLOutputArchive. Using name value pairs (NVPs), - it is possible to load in an out of order fashion or otherwise skip/select - specific nodes to load. - - The default behavior of the input archive is to read sequentially starting - with the first node and exploring its children. When a given NVP does - not match the read in name for a node, the archive will search for that - node at the current level and load it if it exists. After loading an out of - order node, the archive will then proceed back to loading sequentially from - its new position. - - Consider this simple example where loading of some data is skipped: - - @code{cpp} - // imagine the input file has someData(1-9) saved in order at the top level node - ar( someData1, someData2, someData3 ); // XML loads in the order it sees in the file - ar( cereal::make_nvp( "hello", someData6 ) ); // NVP given does not - // match expected NVP name, so we search - // for the given NVP and load that value - ar( someData7, someData8, someData9 ); // with no NVP given, loading resumes at its - // current location, proceeding sequentially - @endcode - - \ingroup Archives */ - class XMLInputArchive : public InputArchive, public traits::TextArchive - { - public: - /*! @name Common Functionality - Common use cases for directly interacting with an XMLInputArchive */ - //! @{ - - //! Construct, reading in from the provided stream - /*! Reads in an entire XML document from some stream and parses it as soon - as serialization starts - - @param stream The stream to read from. Can be a stringstream or a file. */ - XMLInputArchive( std::istream & stream ) : - InputArchive( this ), - itsData( std::istreambuf_iterator( stream ), std::istreambuf_iterator() ) - { - try - { - itsData.push_back('\0'); // rapidxml will do terrible things without the data being null terminated - itsXML.parse( reinterpret_cast( itsData.data() ) ); - } - catch( rapidxml::parse_error const & ) - { - //std::cerr << "-----Original-----" << std::endl; - //stream.seekg(0); - //std::cout << std::string( std::istreambuf_iterator( stream ), std::istreambuf_iterator() ) << std::endl; - - //std::cerr << "-----Error-----" << std::endl; - //std::cerr << e.what() << std::endl; - //std::cerr << e.where() << std::endl; - throw Exception("XML Parsing failed - likely due to invalid characters or invalid naming"); - } - - // Parse the root - auto root = itsXML.first_node( xml_detail::CEREAL_XML_STRING ); - if( root == nullptr ) - throw Exception("Could not detect cereal root node - likely due to empty or invalid input"); - else - itsNodes.emplace( root ); - } - - ~XMLInputArchive() CEREAL_NOEXCEPT = default; - - //! Loads some binary data, encoded as a base64 string, optionally specified by some name - /*! This will automatically start and finish a node to load the data, and can be called directly by - users. - - Note that this follows the same ordering rules specified in the class description in regards - to loading in/out of order */ - void loadBinaryValue( void * data, size_t size, const char * name = nullptr ) - { - setNextName( name ); - startNode(); - - std::string encoded; - loadValue( encoded ); - - auto decoded = base64::decode( encoded ); - - if( size != decoded.size() ) - throw Exception("Decoded binary data size does not match specified size"); - - std::memcpy( data, decoded.data(), decoded.size() ); - - finishNode(); - } - - //! @} - /*! @name Internal Functionality - Functionality designed for use by those requiring control over the inner mechanisms of - the XMLInputArchive */ - //! @{ - - //! Prepares to start reading the next node - /*! This places the next node to be parsed onto the nodes stack. - - By default our strategy is to start with the document root node and then - recursively iterate through all children in the order they show up in the document. - We don't need to know NVPs do to this; we'll just blindly load in the order things appear in. - - We check to see if the specified NVP matches what the next automatically loaded node is. If they - match, we just continue as normal, going in order. If they don't match, we attempt to find a node - named after the NVP that is being loaded. If that NVP does not exist, we throw an exception. */ - void startNode() - { - auto next = itsNodes.top().child; // By default we would move to the next child node - auto const expectedName = itsNodes.top().name; // this is the expected name from the NVP, if provided - - // If we were given an NVP name, look for it in the current level of the document. - // We only need to do this if either we have exhausted the siblings of the current level or - // the NVP name does not match the name of the node we would normally read next - if( expectedName && ( next == nullptr || std::strcmp( next->name(), expectedName ) != 0 ) ) - { - next = itsNodes.top().search( expectedName ); - - if( next == nullptr ) - throw Exception("XML Parsing failed - provided NVP (" + std::string(expectedName) + ") not found"); - } - - itsNodes.emplace( next ); - } - - //! Finishes reading the current node - void finishNode() - { - // remove current - itsNodes.pop(); - - // advance parent - itsNodes.top().advance(); - - // Reset name - itsNodes.top().name = nullptr; - } - - //! Retrieves the current node name - //! will return @c nullptr if the node does not have a name - const char * getNodeName() const - { - return itsNodes.top().getChildName(); - } - - //! Sets the name for the next node created with startNode - void setNextName( const char * name ) - { - itsNodes.top().name = name; - } - - //! Loads a bool from the current top node - template ::value, - std::is_same::value> = traits::sfinae> inline - void loadValue( T & value ) - { - std::istringstream is( itsNodes.top().node->value() ); - is.setf( std::ios::boolalpha ); - is >> value; - } - - //! Loads a char (signed or unsigned) from the current top node - template ::value, - !std::is_same::value, - sizeof(T) == sizeof(char)> = traits::sfinae> inline - void loadValue( T & value ) - { - value = *reinterpret_cast( itsNodes.top().node->value() ); - } - - //! Load an int8_t from the current top node (ensures we parse entire number) - void loadValue( int8_t & value ) - { - int32_t val; loadValue( val ); value = static_cast( val ); - } - - //! Load a uint8_t from the current top node (ensures we parse entire number) - void loadValue( uint8_t & value ) - { - uint32_t val; loadValue( val ); value = static_cast( val ); - } - - //! Loads a type best represented as an unsigned long from the current top node - template ::value, - !std::is_same::value, - !std::is_same::value, - !std::is_same::value, - sizeof(T) < sizeof(long long)> = traits::sfinae> inline - void loadValue( T & value ) - { - value = static_cast( std::stoul( itsNodes.top().node->value() ) ); - } - - //! Loads a type best represented as an unsigned long long from the current top node - template ::value, - !std::is_same::value, - sizeof(T) >= sizeof(long long)> = traits::sfinae> inline - void loadValue( T & value ) - { - value = static_cast( std::stoull( itsNodes.top().node->value() ) ); - } - - //! Loads a type best represented as an int from the current top node - template ::value, - !std::is_same::value, - sizeof(T) <= sizeof(int)> = traits::sfinae> inline - void loadValue( T & value ) - { - value = static_cast( std::stoi( itsNodes.top().node->value() ) ); - } - - //! Loads a type best represented as a long from the current top node - template ::value, - (sizeof(T) > sizeof(int)), - sizeof(T) <= sizeof(long)> = traits::sfinae> inline - void loadValue( T & value ) - { - value = static_cast( std::stol( itsNodes.top().node->value() ) ); - } - - //! Loads a type best represented as a long long from the current top node - template ::value, - (sizeof(T) > sizeof(long)), - sizeof(T) <= sizeof(long long)> = traits::sfinae> inline - void loadValue( T & value ) - { - value = static_cast( std::stoll( itsNodes.top().node->value() ) ); - } - - //! Loads a type best represented as a float from the current top node - void loadValue( float & value ) - { - try - { - value = std::stof( itsNodes.top().node->value() ); - } - catch( std::out_of_range const & ) - { - // special case for denormalized values - std::istringstream is( itsNodes.top().node->value() ); - is >> value; - if( std::fpclassify( value ) != FP_SUBNORMAL ) - throw; - } - } - - //! Loads a type best represented as a double from the current top node - void loadValue( double & value ) - { - try - { - value = std::stod( itsNodes.top().node->value() ); - } - catch( std::out_of_range const & ) - { - // special case for denormalized values - std::istringstream is( itsNodes.top().node->value() ); - is >> value; - if( std::fpclassify( value ) != FP_SUBNORMAL ) - throw; - } - } - - //! Loads a type best represented as a long double from the current top node - void loadValue( long double & value ) - { - try - { - value = std::stold( itsNodes.top().node->value() ); - } - catch( std::out_of_range const & ) - { - // special case for denormalized values - std::istringstream is( itsNodes.top().node->value() ); - is >> value; - if( std::fpclassify( value ) != FP_SUBNORMAL ) - throw; - } - } - - //! Loads a string from the current node from the current top node - template inline - void loadValue( std::basic_string & str ) - { - std::basic_istringstream is( itsNodes.top().node->value() ); - - str.assign( std::istreambuf_iterator( is ), - std::istreambuf_iterator() ); - } - - //! Loads the size of the current top node - template inline - void loadSize( T & value ) - { - value = getNumChildren( itsNodes.top().node ); - } - - protected: - //! Gets the number of children (usually interpreted as size) for the specified node - static size_t getNumChildren( rapidxml::xml_node<> * node ) - { - size_t size = 0; - node = node->first_node(); // get first child - - while( node != nullptr ) - { - ++size; - node = node->next_sibling(); - } - - return size; - } - - //! A struct that contains metadata about a node - /*! Keeps track of some top level node, its number of - remaining children, and the current active child node */ - struct NodeInfo - { - NodeInfo( rapidxml::xml_node<> * n = nullptr ) : - node( n ), - child( n->first_node() ), - size( XMLInputArchive::getNumChildren( n ) ), - name( nullptr ) - { } - - //! Advances to the next sibling node of the child - /*! If this is the last sibling child will be null after calling */ - void advance() - { - if( size > 0 ) - { - --size; - child = child->next_sibling(); - } - } - - //! Searches for a child with the given name in this node - /*! @param searchName The name to search for (must be null terminated) - @return The node if found, nullptr otherwise */ - rapidxml::xml_node<> * search( const char * searchName ) - { - if( searchName ) - { - size_t new_size = XMLInputArchive::getNumChildren( node ); - const size_t name_size = rapidxml::internal::measure( searchName ); - - for( auto new_child = node->first_node(); new_child != nullptr; new_child = new_child->next_sibling() ) - { - if( rapidxml::internal::compare( new_child->name(), new_child->name_size(), searchName, name_size, true ) ) - { - size = new_size; - child = new_child; - - return new_child; - } - --new_size; - } - } - - return nullptr; - } - - //! Returns the actual name of the next child node, if it exists - const char * getChildName() const - { - return child ? child->name() : nullptr; - } - - rapidxml::xml_node<> * node; //!< A pointer to this node - rapidxml::xml_node<> * child; //!< A pointer to its current child - size_t size; //!< The remaining number of children for this node - const char * name; //!< The NVP name for next child node - }; // NodeInfo - - //! @} - - private: - std::vector itsData; //!< The raw data loaded - rapidxml::xml_document<> itsXML; //!< The XML document - std::stack itsNodes; //!< A stack of nodes read from the document - }; - - // ###################################################################### - // XMLArchive prologue and epilogue functions - // ###################################################################### - - // ###################################################################### - //! Prologue for NVPs for XML output archives - /*! NVPs do not start or finish nodes - they just set up the names */ - template inline - void prologue( XMLOutputArchive &, NameValuePair const & ) - { } - - //! Prologue for NVPs for XML input archives - template inline - void prologue( XMLInputArchive &, NameValuePair const & ) - { } - - // ###################################################################### - //! Epilogue for NVPs for XML output archives - /*! NVPs do not start or finish nodes - they just set up the names */ - template inline - void epilogue( XMLOutputArchive &, NameValuePair const & ) - { } - - //! Epilogue for NVPs for XML input archives - template inline - void epilogue( XMLInputArchive &, NameValuePair const & ) - { } - - // ###################################################################### - //! Prologue for deferred data for XML archives - /*! Do nothing for the defer wrapper */ - template inline - void prologue( XMLOutputArchive &, DeferredData const & ) - { } - - //! Prologue for deferred data for XML archives - template inline - void prologue( XMLInputArchive &, DeferredData const & ) - { } - - // ###################################################################### - //! Epilogue for deferred for XML archives - /*! NVPs do not start or finish nodes - they just set up the names */ - template inline - void epilogue( XMLOutputArchive &, DeferredData const & ) - { } - - //! Epilogue for deferred for XML archives - /*! Do nothing for the defer wrapper */ - template inline - void epilogue( XMLInputArchive &, DeferredData const & ) - { } - - // ###################################################################### - //! Prologue for SizeTags for XML output archives - /*! SizeTags do not start or finish nodes */ - template inline - void prologue( XMLOutputArchive & ar, SizeTag const & ) - { - if (ar.hasSizeAttributes()) - { - ar.appendAttribute("size", "dynamic"); - } - } - - template inline - void prologue( XMLInputArchive &, SizeTag const & ) - { } - - //! Epilogue for SizeTags for XML output archives - /*! SizeTags do not start or finish nodes */ - template inline - void epilogue( XMLOutputArchive &, SizeTag const & ) - { } - - template inline - void epilogue( XMLInputArchive &, SizeTag const & ) - { } - - // ###################################################################### - //! Prologue for all other types for XML output archives (except minimal types) - /*! Starts a new node, named either automatically or by some NVP, - that may be given data by the type about to be archived - - Minimal types do not start or end nodes */ - template ::value || - traits::has_minimal_output_serialization::value> = traits::sfinae> inline - void prologue( XMLOutputArchive & ar, T const & ) - { - ar.startNode(); - ar.insertType(); - } - - //! Prologue for all other types for XML input archives (except minimal types) - template ::value || - traits::has_minimal_input_serialization::value> = traits::sfinae> inline - void prologue( XMLInputArchive & ar, T const & ) - { - ar.startNode(); - } - - // ###################################################################### - //! Epilogue for all other types other for XML output archives (except minimal types) - /*! Finishes the node created in the prologue - - Minimal types do not start or end nodes */ - template ::value || - traits::has_minimal_output_serialization::value> = traits::sfinae> inline - void epilogue( XMLOutputArchive & ar, T const & ) - { - ar.finishNode(); - } - - //! Epilogue for all other types other for XML output archives (except minimal types) - template ::value || - traits::has_minimal_input_serialization::value> = traits::sfinae> inline - void epilogue( XMLInputArchive & ar, T const & ) - { - ar.finishNode(); - } - - // ###################################################################### - // Common XMLArchive serialization functions - // ###################################################################### - - //! Saving NVP types to XML - template inline - void CEREAL_SAVE_FUNCTION_NAME( XMLOutputArchive & ar, NameValuePair const & t ) - { - ar.setNextName( t.name ); - ar( t.value ); - } - - //! Loading NVP types from XML - template inline - void CEREAL_LOAD_FUNCTION_NAME( XMLInputArchive & ar, NameValuePair & t ) - { - ar.setNextName( t.name ); - ar( t.value ); - } - - // ###################################################################### - //! Saving SizeTags to XML - template inline - void CEREAL_SAVE_FUNCTION_NAME( XMLOutputArchive &, SizeTag const & ) - { } - - //! Loading SizeTags from XML - template inline - void CEREAL_LOAD_FUNCTION_NAME( XMLInputArchive & ar, SizeTag & st ) - { - ar.loadSize( st.size ); - } - - // ###################################################################### - //! Saving for POD types to xml - template ::value> = traits::sfinae> inline - void CEREAL_SAVE_FUNCTION_NAME(XMLOutputArchive & ar, T const & t) - { - ar.saveValue( t ); - } - - //! Loading for POD types from xml - template ::value> = traits::sfinae> inline - void CEREAL_LOAD_FUNCTION_NAME(XMLInputArchive & ar, T & t) - { - ar.loadValue( t ); - } - - // ###################################################################### - //! saving string to xml - template inline - void CEREAL_SAVE_FUNCTION_NAME(XMLOutputArchive & ar, std::basic_string const & str) - { - ar.saveValue( str ); - } - - //! loading string from xml - template inline - void CEREAL_LOAD_FUNCTION_NAME(XMLInputArchive & ar, std::basic_string & str) - { - ar.loadValue( str ); - } -} // namespace cereal - -// register archives for polymorphic support -CEREAL_REGISTER_ARCHIVE(cereal::XMLOutputArchive) -CEREAL_REGISTER_ARCHIVE(cereal::XMLInputArchive) - -// tie input and output archives together -CEREAL_SETUP_ARCHIVE_TRAITS(cereal::XMLInputArchive, cereal::XMLOutputArchive) - -#endif // CEREAL_ARCHIVES_XML_HPP_ diff --git a/lib/cereal-1.3.0/include/cereal/details/polymorphic_impl.hpp b/lib/cereal-1.3.0/include/cereal/details/polymorphic_impl.hpp deleted file mode 100644 index bee13ab40..000000000 --- a/lib/cereal-1.3.0/include/cereal/details/polymorphic_impl.hpp +++ /dev/null @@ -1,796 +0,0 @@ -/*! \file polymorphic_impl.hpp - \brief Internal polymorphism support - \ingroup Internal */ -/* - Copyright (c) 2014, Randolph Voorhies, Shane Grant - All rights reserved. - - Redistribution and use in source and binary forms, with or without - modification, are permitted provided that the following conditions are met: - * Redistributions of source code must retain the above copyright - notice, this list of conditions and the following disclaimer. - * Redistributions in binary form must reproduce the above copyright - notice, this list of conditions and the following disclaimer in the - documentation and/or other materials provided with the distribution. - * Neither the name of cereal nor the - names of its contributors may be used to endorse or promote products - derived from this software without specific prior written permission. - - THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND - ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED - WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE - DISCLAIMED. IN NO EVENT SHALL RANDOLPH VOORHIES OR SHANE GRANT BE LIABLE FOR ANY - DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES - (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; - LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND - ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT - (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS - SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. -*/ - -/* This code is heavily inspired by the boost serialization implementation by the following authors - - (C) Copyright 2002 Robert Ramey - http://www.rrsd.com . - Use, modification and distribution is subject to the Boost Software - License, Version 1.0. (See http://www.boost.org/LICENSE_1_0.txt) - - See http://www.boost.org for updates, documentation, and revision history. - - (C) Copyright 2006 David Abrahams - http://www.boost.org. - - See /boost/serialization/export.hpp, /boost/archive/detail/register_archive.hpp, - and /boost/serialization/void_cast.hpp for their implementation. Additional details - found in other files split across serialization and archive. -*/ -#ifndef CEREAL_DETAILS_POLYMORPHIC_IMPL_HPP_ -#define CEREAL_DETAILS_POLYMORPHIC_IMPL_HPP_ - -#include "cereal/details/polymorphic_impl_fwd.hpp" -#include "cereal/details/static_object.hpp" -#include "cereal/types/memory.hpp" -#include "cereal/types/string.hpp" -#include -#include -#include -#include -#include -#include - -//! Helper macro to omit unused warning -#if defined(__GNUC__) - // GCC / clang don't want the function - #define CEREAL_BIND_TO_ARCHIVES_UNUSED_FUNCTION -#else - #define CEREAL_BIND_TO_ARCHIVES_UNUSED_FUNCTION static void unused() { (void)b; } -#endif - -//! Binds a polymorhic type to all registered archives -/*! This binds a polymorphic type to all compatible registered archives that - have been registered with CEREAL_REGISTER_ARCHIVE. This must be called - after all archives are registered (usually after the archives themselves - have been included). */ -#define CEREAL_BIND_TO_ARCHIVES(...) \ - namespace cereal { \ - namespace detail { \ - template<> \ - struct init_binding<__VA_ARGS__> { \ - static bind_to_archives<__VA_ARGS__> const & b; \ - CEREAL_BIND_TO_ARCHIVES_UNUSED_FUNCTION \ - }; \ - bind_to_archives<__VA_ARGS__> const & init_binding<__VA_ARGS__>::b = \ - ::cereal::detail::StaticObject< \ - bind_to_archives<__VA_ARGS__> \ - >::getInstance().bind(); \ - }} /* end namespaces */ - -namespace cereal -{ - /* Polymorphic casting support */ - namespace detail - { - //! Base type for polymorphic void casting - /*! Contains functions for casting between registered base and derived types. - - This is necessary so that cereal can properly cast between polymorphic types - even though void pointers are used, which normally have no type information. - Runtime type information is used instead to index a compile-time made mapping - that can perform the proper cast. In the case of multiple levels of inheritance, - cereal will attempt to find the shortest path by using registered relationships to - perform the cast. - - This class will be allocated as a StaticObject and only referenced by pointer, - allowing a templated derived version of it to define strongly typed functions - that cast between registered base and derived types. */ - struct PolymorphicCaster - { - PolymorphicCaster() = default; - PolymorphicCaster( const PolymorphicCaster & ) = default; - PolymorphicCaster & operator=( const PolymorphicCaster & ) = default; - PolymorphicCaster( PolymorphicCaster && ) CEREAL_NOEXCEPT {} - PolymorphicCaster & operator=( PolymorphicCaster && ) CEREAL_NOEXCEPT { return *this; } - virtual ~PolymorphicCaster() CEREAL_NOEXCEPT = default; - - //! Downcasts to the proper derived type - virtual void const * downcast( void const * const ptr ) const = 0; - //! Upcast to proper base type - virtual void * upcast( void * const ptr ) const = 0; - //! Upcast to proper base type, shared_ptr version - virtual std::shared_ptr upcast( std::shared_ptr const & ptr ) const = 0; - }; - - //! Holds registered mappings between base and derived types for casting - /*! This will be allocated as a StaticObject and holds a map containing - all registered mappings between base and derived types. */ - struct PolymorphicCasters - { - //! Maps from a derived type index to a set of chainable casters - using DerivedCasterMap = std::unordered_map>; - //! Maps from base type index to a map from derived type index to caster - std::unordered_map map; - - std::multimap reverseMap; - - //! Error message used for unregistered polymorphic casts - #define UNREGISTERED_POLYMORPHIC_CAST_EXCEPTION(LoadSave) \ - throw cereal::Exception("Trying to " #LoadSave " a registered polymorphic type with an unregistered polymorphic cast.\n" \ - "Could not find a path to a base class (" + util::demangle(baseInfo.name()) + ") for type: " + ::cereal::util::demangledName() + "\n" \ - "Make sure you either serialize the base class at some point via cereal::base_class or cereal::virtual_base_class.\n" \ - "Alternatively, manually register the association with CEREAL_REGISTER_POLYMORPHIC_RELATION."); - - //! Checks if the mapping object that can perform the upcast or downcast exists, and returns it if so - /*! Uses the type index from the base and derived class to find the matching - registered caster. If no matching caster exists, the bool in the pair will be false and the vector - reference should not be used. */ - static std::pair const &> - lookup_if_exists( std::type_index const & baseIndex, std::type_index const & derivedIndex ) - { - // First phase of lookup - match base type index - auto const & baseMap = StaticObject::getInstance().map; - auto baseIter = baseMap.find( baseIndex ); - if (baseIter == baseMap.end()) - return {false, {}}; - - // Second phase - find a match from base to derived - auto const & derivedMap = baseIter->second; - auto derivedIter = derivedMap.find( derivedIndex ); - if (derivedIter == derivedMap.end()) - return {false, {}}; - - return {true, derivedIter->second}; - } - - //! Gets the mapping object that can perform the upcast or downcast - /*! Uses the type index from the base and derived class to find the matching - registered caster. If no matching caster exists, calls the exception function. - - The returned PolymorphicCaster is capable of upcasting or downcasting between the two types. */ - template inline - static std::vector const & lookup( std::type_index const & baseIndex, std::type_index const & derivedIndex, F && exceptionFunc ) - { - // First phase of lookup - match base type index - auto const & baseMap = StaticObject::getInstance().map; - auto baseIter = baseMap.find( baseIndex ); - if( baseIter == baseMap.end() ) - exceptionFunc(); - - // Second phase - find a match from base to derived - auto const & derivedMap = baseIter->second; - auto derivedIter = derivedMap.find( derivedIndex ); - if( derivedIter == derivedMap.end() ) - exceptionFunc(); - - return derivedIter->second; - } - - //! Performs a downcast to the derived type using a registered mapping - template inline - static const Derived * downcast( const void * dptr, std::type_info const & baseInfo ) - { - auto const & mapping = lookup( baseInfo, typeid(Derived), [&](){ UNREGISTERED_POLYMORPHIC_CAST_EXCEPTION(save) } ); - - for( auto const * dmap : mapping ) - dptr = dmap->downcast( dptr ); - - return static_cast( dptr ); - } - - //! Performs an upcast to the registered base type using the given a derived type - /*! The return is untyped because the final casting to the base type must happen in the polymorphic - serialization function, where the type is known at compile time */ - template inline - static void * upcast( Derived * const dptr, std::type_info const & baseInfo ) - { - auto const & mapping = lookup( baseInfo, typeid(Derived), [&](){ UNREGISTERED_POLYMORPHIC_CAST_EXCEPTION(load) } ); - - void * uptr = dptr; - for( auto mIter = mapping.rbegin(), mEnd = mapping.rend(); mIter != mEnd; ++mIter ) - uptr = (*mIter)->upcast( uptr ); - - return uptr; - } - - //! Upcasts for shared pointers - template inline - static std::shared_ptr upcast( std::shared_ptr const & dptr, std::type_info const & baseInfo ) - { - auto const & mapping = lookup( baseInfo, typeid(Derived), [&](){ UNREGISTERED_POLYMORPHIC_CAST_EXCEPTION(load) } ); - - std::shared_ptr uptr = dptr; - for( auto mIter = mapping.rbegin(), mEnd = mapping.rend(); mIter != mEnd; ++mIter ) - uptr = (*mIter)->upcast( uptr ); - - return uptr; - } - - #undef UNREGISTERED_POLYMORPHIC_CAST_EXCEPTION - }; - - #ifdef CEREAL_OLDER_GCC - #define CEREAL_EMPLACE_MAP(map, key, value) \ - map.insert( std::make_pair(std::move(key), std::move(value)) ); - #else // NOT CEREAL_OLDER_GCC - #define CEREAL_EMPLACE_MAP(map, key, value) \ - map.emplace( key, value ); - #endif // NOT_CEREAL_OLDER_GCC - - //! Strongly typed derivation of PolymorphicCaster - template - struct PolymorphicVirtualCaster : PolymorphicCaster - { - //! Inserts an entry in the polymorphic casting map for this pairing - /*! Creates an explicit mapping between Base and Derived in both upwards and - downwards directions, allowing void pointers to either to be properly cast - assuming dynamic type information is available */ - PolymorphicVirtualCaster() - { - const auto baseKey = std::type_index(typeid(Base)); - const auto derivedKey = std::type_index(typeid(Derived)); - - // First insert the relation Base->Derived - const auto lock = StaticObject::lock(); - auto & baseMap = StaticObject::getInstance().map; - - { - auto & derivedMap = baseMap.insert( {baseKey, PolymorphicCasters::DerivedCasterMap{}} ).first->second; - auto & derivedVec = derivedMap.insert( {derivedKey, {}} ).first->second; - derivedVec.push_back( this ); - } - - // Insert reverse relation Derived->Base - auto & reverseMap = StaticObject::getInstance().reverseMap; - CEREAL_EMPLACE_MAP(reverseMap, derivedKey, baseKey); - - // Find all chainable unregistered relations - /* The strategy here is to process only the nodes in the class hierarchy graph that have been - affected by the new insertion. The aglorithm iteratively processes a node an ensures that it - is updated with all new shortest length paths. It then rocesses the parents of the active node, - with the knowledge that all children have already been processed. - - Note that for the following, we'll use the nomenclature of parent and child to not confuse with - the inserted base derived relationship */ - { - // Checks whether there is a path from parent->child and returns a pair - // dist is set to MAX if the path does not exist - auto checkRelation = [](std::type_index const & parentInfo, std::type_index const & childInfo) -> - std::pair const &> - { - auto result = PolymorphicCasters::lookup_if_exists( parentInfo, childInfo ); - if( result.first ) - { - auto const & path = result.second; - return {path.size(), path}; - } - else - return {(std::numeric_limits::max)(), {}}; - }; - - std::stack parentStack; // Holds the parent nodes to be processed - std::vector dirtySet; // Marks child nodes that have been changed - std::unordered_set processedParents; // Marks parent nodes that have been processed - - // Checks if a child has been marked dirty - auto isDirty = [&](std::type_index const & c) - { - auto const dirtySetSize = dirtySet.size(); - for( size_t i = 0; i < dirtySetSize; ++i ) - if( dirtySet[i] == c ) - return true; - - return false; - }; - - // Begin processing the base key and mark derived as dirty - parentStack.push( baseKey ); - dirtySet.emplace_back( derivedKey ); - - while( !parentStack.empty() ) - { - using Relations = std::unordered_multimap>>; - Relations unregisteredRelations; // Defer insertions until after main loop to prevent iterator invalidation - - const auto parent = parentStack.top(); - parentStack.pop(); - - // Update paths to all children marked dirty - for( auto const & childPair : baseMap[parent] ) - { - const auto child = childPair.first; - if( isDirty( child ) && baseMap.count( child ) ) - { - auto parentChildPath = checkRelation( parent, child ); - - // Search all paths from the child to its own children (finalChild), - // looking for a shorter parth from parent to finalChild - for( auto const & finalChildPair : baseMap[child] ) - { - const auto finalChild = finalChildPair.first; - - auto parentFinalChildPath = checkRelation( parent, finalChild ); - auto childFinalChildPath = checkRelation( child, finalChild ); - - const size_t newLength = 1u + parentChildPath.first; - - if( newLength < parentFinalChildPath.first ) - { - std::vector path = parentChildPath.second; - path.insert( path.end(), childFinalChildPath.second.begin(), childFinalChildPath.second.end() ); - - // Check to see if we have a previous uncommitted path in unregisteredRelations - // that is shorter. If so, ignore this path - auto hintRange = unregisteredRelations.equal_range( parent ); - auto hint = hintRange.first; - for( ; hint != hintRange.second; ++hint ) - if( hint->second.first == finalChild ) - break; - - const bool uncommittedExists = hint != unregisteredRelations.end(); - if( uncommittedExists && (hint->second.second.size() <= newLength) ) - continue; - - auto newPath = std::pair>{finalChild, std::move(path)}; - - // Insert the new path if it doesn't exist, otherwise this will just lookup where to do the - // replacement - #ifdef CEREAL_OLDER_GCC - auto old = unregisteredRelations.insert( hint, std::make_pair(parent, newPath) ); - #else // NOT CEREAL_OLDER_GCC - auto old = unregisteredRelations.emplace_hint( hint, parent, newPath ); - #endif // NOT CEREAL_OLDER_GCC - - // If there was an uncommitted path, we need to perform a replacement - if( uncommittedExists ) - old->second = newPath; - } - } // end loop over child's children - } // end if dirty and child has children - } // end loop over children - - // Insert chained relations - for( auto const & it : unregisteredRelations ) - { - auto & derivedMap = baseMap.find( it.first )->second; - derivedMap[it.second.first] = it.second.second; - CEREAL_EMPLACE_MAP(reverseMap, it.second.first, it.first ); - } - - // Mark current parent as modified - dirtySet.emplace_back( parent ); - - // Insert all parents of the current parent node that haven't yet been processed - auto parentRange = reverseMap.equal_range( parent ); - for( auto pIter = parentRange.first; pIter != parentRange.second; ++pIter ) - { - const auto pParent = pIter->second; - if( !processedParents.count( pParent ) ) - { - parentStack.push( pParent ); - processedParents.insert( pParent ); - } - } - } // end loop over parent stack - } // end chainable relations - } // end PolymorphicVirtualCaster() - - #undef CEREAL_EMPLACE_MAP - - //! Performs the proper downcast with the templated types - void const * downcast( void const * const ptr ) const override - { - return dynamic_cast( static_cast( ptr ) ); - } - - //! Performs the proper upcast with the templated types - void * upcast( void * const ptr ) const override - { - return dynamic_cast( static_cast( ptr ) ); - } - - //! Performs the proper upcast with the templated types (shared_ptr version) - std::shared_ptr upcast( std::shared_ptr const & ptr ) const override - { - return std::dynamic_pointer_cast( std::static_pointer_cast( ptr ) ); - } - }; - - //! Registers a polymorphic casting relation between a Base and Derived type - /*! Registering a relation allows cereal to properly cast between the two types - given runtime type information and void pointers. - - Registration happens automatically via cereal::base_class and cereal::virtual_base_class - instantiations. For cases where neither is called, see the CEREAL_REGISTER_POLYMORPHIC_RELATION - macro */ - template - struct RegisterPolymorphicCaster - { - static PolymorphicCaster const * bind( std::true_type /* is_polymorphic */) - { - return &StaticObject>::getInstance(); - } - - static PolymorphicCaster const * bind( std::false_type /* is_polymorphic */ ) - { return nullptr; } - - //! Performs registration (binding) between Base and Derived - /*! If the type is not polymorphic, nothing will happen */ - static PolymorphicCaster const * bind() - { return bind( typename std::is_polymorphic::type() ); } - }; - } - - /* General polymorphism support */ - namespace detail - { - //! Binds a compile time type with a user defined string - template - struct binding_name {}; - - //! A structure holding a map from type_indices to output serializer functions - /*! A static object of this map should be created for each registered archive - type, containing entries for every registered type that describe how to - properly cast the type to its real type in polymorphic scenarios for - shared_ptr, weak_ptr, and unique_ptr. */ - template - struct OutputBindingMap - { - //! A serializer function - /*! Serializer functions return nothing and take an archive as - their first parameter (will be cast properly inside the function, - a pointer to actual data (contents of smart_ptr's get() function) - as their second parameter, and the type info of the owning smart_ptr - as their final parameter */ - typedef std::function Serializer; - - //! Struct containing the serializer functions for all pointer types - struct Serializers - { - Serializer shared_ptr, //!< Serializer function for shared/weak pointers - unique_ptr; //!< Serializer function for unique pointers - }; - - //! A map of serializers for pointers of all registered types - std::map map; - }; - - //! An empty noop deleter - template struct EmptyDeleter { void operator()(T *) const {} }; - - //! A structure holding a map from type name strings to input serializer functions - /*! A static object of this map should be created for each registered archive - type, containing entries for every registered type that describe how to - properly cast the type to its real type in polymorphic scenarios for - shared_ptr, weak_ptr, and unique_ptr. */ - template - struct InputBindingMap - { - //! Shared ptr serializer function - /*! Serializer functions return nothing and take an archive as - their first parameter (will be cast properly inside the function, - a shared_ptr (or unique_ptr for the unique case) of any base - type, and the type id of said base type as the third parameter. - Internally it will properly be loaded and cast to the correct type. */ - typedef std::function &, std::type_info const &)> SharedSerializer; - //! Unique ptr serializer function - typedef std::function> &, std::type_info const &)> UniqueSerializer; - - //! Struct containing the serializer functions for all pointer types - struct Serializers - { - SharedSerializer shared_ptr; //!< Serializer function for shared/weak pointers - UniqueSerializer unique_ptr; //!< Serializer function for unique pointers - }; - - //! A map of serializers for pointers of all registered types - std::map map; - }; - - // forward decls for archives from cereal.hpp - class InputArchiveBase; - class OutputArchiveBase; - - //! Creates a binding (map entry) between an input archive type and a polymorphic type - /*! Bindings are made when types are registered, assuming that at least one - archive has already been registered. When this struct is created, - it will insert (at run time) an entry into a map that properly handles - casting for serializing polymorphic objects */ - template struct InputBindingCreator - { - //! Initialize the binding - InputBindingCreator() - { - auto & map = StaticObject>::getInstance().map; - auto lock = StaticObject>::lock(); - auto key = std::string(binding_name::name()); - auto lb = map.lower_bound(key); - - if (lb != map.end() && lb->first == key) - return; - - typename InputBindingMap::Serializers serializers; - - serializers.shared_ptr = - [](void * arptr, std::shared_ptr & dptr, std::type_info const & baseInfo) - { - Archive & ar = *static_cast(arptr); - std::shared_ptr ptr; - - ar( CEREAL_NVP_("ptr_wrapper", ::cereal::memory_detail::make_ptr_wrapper(ptr)) ); - - dptr = PolymorphicCasters::template upcast( ptr, baseInfo ); - }; - - serializers.unique_ptr = - [](void * arptr, std::unique_ptr> & dptr, std::type_info const & baseInfo) - { - Archive & ar = *static_cast(arptr); - std::unique_ptr ptr; - - ar( CEREAL_NVP_("ptr_wrapper", ::cereal::memory_detail::make_ptr_wrapper(ptr)) ); - - dptr.reset( PolymorphicCasters::template upcast( ptr.release(), baseInfo )); - }; - - map.insert( lb, { std::move(key), std::move(serializers) } ); - } - }; - - //! Creates a binding (map entry) between an output archive type and a polymorphic type - /*! Bindings are made when types are registered, assuming that at least one - archive has already been registered. When this struct is created, - it will insert (at run time) an entry into a map that properly handles - casting for serializing polymorphic objects */ - template struct OutputBindingCreator - { - //! Writes appropriate metadata to the archive for this polymorphic type - static void writeMetadata(Archive & ar) - { - // Register the polymorphic type name with the archive, and get the id - char const * name = binding_name::name(); - std::uint32_t id = ar.registerPolymorphicType(name); - - // Serialize the id - ar( CEREAL_NVP_("polymorphic_id", id) ); - - // If the msb of the id is 1, then the type name is new, and we should serialize it - if( id & detail::msb_32bit ) - { - std::string namestring(name); - ar( CEREAL_NVP_("polymorphic_name", namestring) ); - } - } - - //! Holds a properly typed shared_ptr to the polymorphic type - class PolymorphicSharedPointerWrapper - { - public: - /*! Wrap a raw polymorphic pointer in a shared_ptr to its true type - - The wrapped pointer will not be responsible for ownership of the held pointer - so it will not attempt to destroy it; instead the refcount of the wrapped - pointer will be tied to a fake 'ownership pointer' that will do nothing - when it ultimately goes out of scope. - - The main reason for doing this, other than not to destroy the true object - with our wrapper pointer, is to avoid meddling with the internal reference - count in a polymorphic type that inherits from std::enable_shared_from_this. - - @param dptr A void pointer to the contents of the shared_ptr to serialize */ - PolymorphicSharedPointerWrapper( T const * dptr ) : refCount(), wrappedPtr( refCount, dptr ) - { } - - //! Get the wrapped shared_ptr */ - inline std::shared_ptr const & operator()() const { return wrappedPtr; } - - private: - std::shared_ptr refCount; //!< The ownership pointer - std::shared_ptr wrappedPtr; //!< The wrapped pointer - }; - - //! Does the actual work of saving a polymorphic shared_ptr - /*! This function will properly create a shared_ptr from the void * that is passed in - before passing it to the archive for serialization. - - In addition, this will also preserve the state of any internal enable_shared_from_this mechanisms - - @param ar The archive to serialize to - @param dptr Pointer to the actual data held by the shared_ptr */ - static inline void savePolymorphicSharedPtr( Archive & ar, T const * dptr, std::true_type /* has_shared_from_this */ ) - { - ::cereal::memory_detail::EnableSharedStateHelper state( const_cast(dptr) ); - PolymorphicSharedPointerWrapper psptr( dptr ); - ar( CEREAL_NVP_("ptr_wrapper", memory_detail::make_ptr_wrapper( psptr() ) ) ); - } - - //! Does the actual work of saving a polymorphic shared_ptr - /*! This function will properly create a shared_ptr from the void * that is passed in - before passing it to the archive for serialization. - - This version is for types that do not inherit from std::enable_shared_from_this. - - @param ar The archive to serialize to - @param dptr Pointer to the actual data held by the shared_ptr */ - static inline void savePolymorphicSharedPtr( Archive & ar, T const * dptr, std::false_type /* has_shared_from_this */ ) - { - PolymorphicSharedPointerWrapper psptr( dptr ); - ar( CEREAL_NVP_("ptr_wrapper", memory_detail::make_ptr_wrapper( psptr() ) ) ); - } - - //! Initialize the binding - OutputBindingCreator() - { - auto & map = StaticObject>::getInstance().map; - auto key = std::type_index(typeid(T)); - auto lb = map.lower_bound(key); - - if (lb != map.end() && lb->first == key) - return; - - typename OutputBindingMap::Serializers serializers; - - serializers.shared_ptr = - [&](void * arptr, void const * dptr, std::type_info const & baseInfo) - { - Archive & ar = *static_cast(arptr); - writeMetadata(ar); - - auto ptr = PolymorphicCasters::template downcast( dptr, baseInfo ); - - #ifdef _MSC_VER - savePolymorphicSharedPtr( ar, ptr, ::cereal::traits::has_shared_from_this::type() ); // MSVC doesn't like typename here - #else // not _MSC_VER - savePolymorphicSharedPtr( ar, ptr, typename ::cereal::traits::has_shared_from_this::type() ); - #endif // _MSC_VER - }; - - serializers.unique_ptr = - [&](void * arptr, void const * dptr, std::type_info const & baseInfo) - { - Archive & ar = *static_cast(arptr); - writeMetadata(ar); - - std::unique_ptr> const ptr( PolymorphicCasters::template downcast( dptr, baseInfo ) ); - - ar( CEREAL_NVP_("ptr_wrapper", memory_detail::make_ptr_wrapper(ptr)) ); - }; - - map.insert( { std::move(key), std::move(serializers) } ); - } - }; - - //! Used to help out argument dependent lookup for finding potential overloads - //! of instantiate_polymorphic_binding - struct adl_tag {}; - - //! Tag for init_binding, bind_to_archives and instantiate_polymorphic_binding. Due to the use of anonymous - //! namespace it becomes a different type in each translation unit. - namespace { struct polymorphic_binding_tag {}; } - - //! Causes the static object bindings between an archive type and a serializable type T - template - struct create_bindings - { - static const InputBindingCreator & - load(std::true_type) - { - return cereal::detail::StaticObject>::getInstance(); - } - - static const OutputBindingCreator & - save(std::true_type) - { - return cereal::detail::StaticObject>::getInstance(); - } - - inline static void load(std::false_type) {} - inline static void save(std::false_type) {} - }; - - //! When specialized, causes the compiler to instantiate its parameter - template - struct instantiate_function {}; - - /*! This struct is used as the return type of instantiate_polymorphic_binding - for specific Archive types. When the compiler looks for overloads of - instantiate_polymorphic_binding, it will be forced to instantiate this - struct during overload resolution, even though it will not be part of a valid - overload */ - template - struct polymorphic_serialization_support - { - #if defined(_MSC_VER) && !defined(__INTEL_COMPILER) - //! Creates the appropriate bindings depending on whether the archive supports - //! saving or loading - virtual CEREAL_DLL_EXPORT void instantiate() CEREAL_USED; - #else // NOT _MSC_VER - //! Creates the appropriate bindings depending on whether the archive supports - //! saving or loading - static CEREAL_DLL_EXPORT void instantiate() CEREAL_USED; - //! This typedef causes the compiler to instantiate this static function - typedef instantiate_function unused; - #endif // _MSC_VER - }; - - // instantiate implementation - template - CEREAL_DLL_EXPORT void polymorphic_serialization_support::instantiate() - { - create_bindings::save( std::integral_constant::value && - traits::is_output_serializable::value>{} ); - - create_bindings::load( std::integral_constant::value && - traits::is_input_serializable::value>{} ); - } - - //! Begins the binding process of a type to all registered archives - /*! Archives need to be registered prior to this struct being instantiated via - the CEREAL_REGISTER_ARCHIVE macro. Overload resolution will then force - several static objects to be made that allow us to bind together all - registered archive types with the parameter type T. */ - template - struct bind_to_archives - { - //! Binding for non abstract types - void bind(std::false_type) const - { - instantiate_polymorphic_binding(static_cast(nullptr), 0, Tag{}, adl_tag{}); - } - - //! Binding for abstract types - void bind(std::true_type) const - { } - - //! Binds the type T to all registered archives - /*! If T is abstract, we will not serialize it and thus - do not need to make a binding */ - bind_to_archives const & bind() const - { - static_assert( std::is_polymorphic::value, - "Attempting to register non polymorphic type" ); - bind( std::is_abstract() ); - return *this; - } - }; - - //! Used to hide the static object used to bind T to registered archives - template - struct init_binding; - - //! Base case overload for instantiation - /*! This will end up always being the best overload due to the second - parameter always being passed as an int. All other overloads will - accept pointers to archive types and have lower precedence than int. - - Since the compiler needs to check all possible overloads, the - other overloads created via CEREAL_REGISTER_ARCHIVE, which will have - lower precedence due to requring a conversion from int to (Archive*), - will cause their return types to be instantiated through the static object - mechanisms even though they are never called. - - See the documentation for the other functions to try and understand this */ - template - void instantiate_polymorphic_binding( T*, int, BindingTag, adl_tag ) {} - } // namespace detail -} // namespace cereal - -#endif // CEREAL_DETAILS_POLYMORPHIC_IMPL_HPP_ diff --git a/lib/cereal-1.3.0/include/cereal/details/util.hpp b/lib/cereal-1.3.0/include/cereal/details/util.hpp deleted file mode 100644 index ba248133c..000000000 --- a/lib/cereal-1.3.0/include/cereal/details/util.hpp +++ /dev/null @@ -1,84 +0,0 @@ -/*! \file util.hpp - \brief Internal misc utilities - \ingroup Internal */ -/* - Copyright (c) 2014, Randolph Voorhies, Shane Grant - All rights reserved. - - Redistribution and use in source and binary forms, with or without - modification, are permitted provided that the following conditions are met: - * Redistributions of source code must retain the above copyright - notice, this list of conditions and the following disclaimer. - * Redistributions in binary form must reproduce the above copyright - notice, this list of conditions and the following disclaimer in the - documentation and/or other materials provided with the distribution. - * Neither the name of cereal nor the - names of its contributors may be used to endorse or promote products - derived from this software without specific prior written permission. - - THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND - ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED - WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE - DISCLAIMED. IN NO EVENT SHALL RANDOLPH VOORHIES OR SHANE GRANT BE LIABLE FOR ANY - DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES - (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; - LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND - ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT - (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS - SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. -*/ -#ifndef CEREAL_DETAILS_UTIL_HPP_ -#define CEREAL_DETAILS_UTIL_HPP_ - -#include -#include - -#ifdef _MSC_VER -namespace cereal -{ - namespace util - { - //! Demangles the type encoded in a string - /*! @internal */ - inline std::string demangle( std::string const & name ) - { return name; } - - //! Gets the demangled name of a type - /*! @internal */ - template inline - std::string demangledName() - { return typeid( T ).name(); } - } // namespace util -} // namespace cereal -#else // clang or gcc -#include -#include -namespace cereal -{ - namespace util - { - //! Demangles the type encoded in a string - /*! @internal */ - inline std::string demangle(std::string mangledName) - { - int status = 0; - char *demangledName = nullptr; - std::size_t len; - - demangledName = abi::__cxa_demangle(mangledName.c_str(), 0, &len, &status); - - std::string retName(demangledName); - free(demangledName); - - return retName; - } - - //! Gets the demangled name of a type - /*! @internal */ - template inline - std::string demangledName() - { return demangle(typeid(T).name()); } - } -} // namespace cereal -#endif // clang or gcc branch of _MSC_VER -#endif // CEREAL_DETAILS_UTIL_HPP_ diff --git a/lib/cereal-1.3.0/include/cereal/external/base64.hpp b/lib/cereal-1.3.0/include/cereal/external/base64.hpp deleted file mode 100644 index ce32324f6..000000000 --- a/lib/cereal-1.3.0/include/cereal/external/base64.hpp +++ /dev/null @@ -1,134 +0,0 @@ -/* - Copyright (C) 2004-2008 René Nyffenegger - - This source code is provided 'as-is', without any express or implied - warranty. In no event will the author be held liable for any damages - arising from the use of this software. - - Permission is granted to anyone to use this software for any purpose, - including commercial applications, and to alter it and redistribute it - freely, subject to the following restrictions: - - 1. The origin of this source code must not be misrepresented; you must not - claim that you wrote the original source code. If you use this source code - in a product, an acknowledgment in the product documentation would be - appreciated but is not required. - - 2. Altered source versions must be plainly marked as such, and must not be - misrepresented as being the original source code. - - 3. This notice may not be removed or altered from any source distribution. - - René Nyffenegger rene.nyffenegger@adp-gmbh.ch -*/ - -#ifndef CEREAL_EXTERNAL_BASE64_HPP_ -#define CEREAL_EXTERNAL_BASE64_HPP_ - -#ifdef __GNUC__ -#pragma GCC diagnostic push -#pragma GCC diagnostic ignored "-Wconversion" -#endif - -#include - -namespace cereal -{ - namespace base64 - { - static const std::string chars = - "ABCDEFGHIJKLMNOPQRSTUVWXYZ" - "abcdefghijklmnopqrstuvwxyz" - "0123456789+/"; - - static inline bool is_base64(unsigned char c) { - return (isalnum(c) || (c == '+') || (c == '/')); - } - - inline std::string encode(unsigned char const* bytes_to_encode, size_t in_len) { - std::string ret; - int i = 0; - int j = 0; - unsigned char char_array_3[3]; - unsigned char char_array_4[4]; - - while (in_len--) { - char_array_3[i++] = *(bytes_to_encode++); - if (i == 3) { - char_array_4[0] = static_cast((char_array_3[0] & 0xfc) >> 2); - char_array_4[1] = static_cast( ( ( char_array_3[0] & 0x03 ) << 4 ) + ( ( char_array_3[1] & 0xf0 ) >> 4 ) ); - char_array_4[2] = static_cast( ( ( char_array_3[1] & 0x0f ) << 2 ) + ( ( char_array_3[2] & 0xc0 ) >> 6 ) ); - char_array_4[3] = static_cast( char_array_3[2] & 0x3f ); - - for(i = 0; (i <4) ; i++) - ret += chars[char_array_4[i]]; - i = 0; - } - } - - if (i) - { - for(j = i; j < 3; j++) - char_array_3[j] = '\0'; - - char_array_4[0] = (char_array_3[0] & 0xfc) >> 2; - char_array_4[1] = ((char_array_3[0] & 0x03) << 4) + ((char_array_3[1] & 0xf0) >> 4); - char_array_4[2] = ((char_array_3[1] & 0x0f) << 2) + ((char_array_3[2] & 0xc0) >> 6); - char_array_4[3] = char_array_3[2] & 0x3f; - - for (j = 0; (j < i + 1); j++) - ret += chars[char_array_4[j]]; - - while((i++ < 3)) - ret += '='; - } - - return ret; - } - - inline std::string decode(std::string const& encoded_string) { - size_t in_len = encoded_string.size(); - size_t i = 0; - size_t j = 0; - int in_ = 0; - unsigned char char_array_4[4], char_array_3[3]; - std::string ret; - - while (in_len-- && ( encoded_string[in_] != '=') && is_base64(encoded_string[in_])) { - char_array_4[i++] = encoded_string[in_]; in_++; - if (i ==4) { - for (i = 0; i <4; i++) - char_array_4[i] = static_cast(chars.find( char_array_4[i] )); - - char_array_3[0] = (char_array_4[0] << 2) + ((char_array_4[1] & 0x30) >> 4); - char_array_3[1] = ((char_array_4[1] & 0xf) << 4) + ((char_array_4[2] & 0x3c) >> 2); - char_array_3[2] = ((char_array_4[2] & 0x3) << 6) + char_array_4[3]; - - for (i = 0; (i < 3); i++) - ret += char_array_3[i]; - i = 0; - } - } - - if (i) { - for (j = i; j <4; j++) - char_array_4[j] = 0; - - for (j = 0; j <4; j++) - char_array_4[j] = static_cast(chars.find( char_array_4[j] )); - - char_array_3[0] = (char_array_4[0] << 2) + ((char_array_4[1] & 0x30) >> 4); - char_array_3[1] = ((char_array_4[1] & 0xf) << 4) + ((char_array_4[2] & 0x3c) >> 2); - char_array_3[2] = ((char_array_4[2] & 0x3) << 6) + char_array_4[3]; - - for (j = 0; (j < i - 1); j++) ret += char_array_3[j]; - } - - return ret; - } - } // namespace base64 -} // namespace cereal -#ifdef __GNUC__ -#pragma GCC diagnostic pop -#endif -#endif // CEREAL_EXTERNAL_BASE64_HPP_ diff --git a/lib/cereal-1.3.0/include/cereal/external/rapidjson/allocators.h b/lib/cereal-1.3.0/include/cereal/external/rapidjson/allocators.h deleted file mode 100644 index d375e28a1..000000000 --- a/lib/cereal-1.3.0/include/cereal/external/rapidjson/allocators.h +++ /dev/null @@ -1,284 +0,0 @@ -// Tencent is pleased to support the open source community by making RapidJSON available. -// -// Copyright (C) 2015 THL A29 Limited, a Tencent company, and Milo Yip. All rights reserved. -// -// Licensed under the MIT License (the "License"); you may not use this file except -// in compliance with the License. You may obtain a copy of the License at -// -// http://opensource.org/licenses/MIT -// -// Unless required by applicable law or agreed to in writing, software distributed -// under the License is distributed on an "AS IS" BASIS, WITHOUT WARRANTIES OR -// CONDITIONS OF ANY KIND, either express or implied. See the License for the -// specific language governing permissions and limitations under the License. - -#ifndef CEREAL_RAPIDJSON_ALLOCATORS_H_ -#define CEREAL_RAPIDJSON_ALLOCATORS_H_ - -#include "rapidjson.h" - -CEREAL_RAPIDJSON_NAMESPACE_BEGIN - -/////////////////////////////////////////////////////////////////////////////// -// Allocator - -/*! \class rapidjson::Allocator - \brief Concept for allocating, resizing and freeing memory block. - - Note that Malloc() and Realloc() are non-static but Free() is static. - - So if an allocator need to support Free(), it needs to put its pointer in - the header of memory block. - -\code -concept Allocator { - static const bool kNeedFree; //!< Whether this allocator needs to call Free(). - - // Allocate a memory block. - // \param size of the memory block in bytes. - // \returns pointer to the memory block. - void* Malloc(size_t size); - - // Resize a memory block. - // \param originalPtr The pointer to current memory block. Null pointer is permitted. - // \param originalSize The current size in bytes. (Design issue: since some allocator may not book-keep this, explicitly pass to it can save memory.) - // \param newSize the new size in bytes. - void* Realloc(void* originalPtr, size_t originalSize, size_t newSize); - - // Free a memory block. - // \param pointer to the memory block. Null pointer is permitted. - static void Free(void *ptr); -}; -\endcode -*/ - - -/*! \def CEREAL_RAPIDJSON_ALLOCATOR_DEFAULT_CHUNK_CAPACITY - \ingroup CEREAL_RAPIDJSON_CONFIG - \brief User-defined kDefaultChunkCapacity definition. - - User can define this as any \c size that is a power of 2. -*/ - -#ifndef CEREAL_RAPIDJSON_ALLOCATOR_DEFAULT_CHUNK_CAPACITY -#define CEREAL_RAPIDJSON_ALLOCATOR_DEFAULT_CHUNK_CAPACITY (64 * 1024) -#endif - - -/////////////////////////////////////////////////////////////////////////////// -// CrtAllocator - -//! C-runtime library allocator. -/*! This class is just wrapper for standard C library memory routines. - \note implements Allocator concept -*/ -class CrtAllocator { -public: - static const bool kNeedFree = true; - void* Malloc(size_t size) { - if (size) // behavior of malloc(0) is implementation defined. - return std::malloc(size); - else - return NULL; // standardize to returning NULL. - } - void* Realloc(void* originalPtr, size_t originalSize, size_t newSize) { - (void)originalSize; - if (newSize == 0) { - std::free(originalPtr); - return NULL; - } - return std::realloc(originalPtr, newSize); - } - static void Free(void *ptr) { std::free(ptr); } -}; - -/////////////////////////////////////////////////////////////////////////////// -// MemoryPoolAllocator - -//! Default memory allocator used by the parser and DOM. -/*! This allocator allocate memory blocks from pre-allocated memory chunks. - - It does not free memory blocks. And Realloc() only allocate new memory. - - The memory chunks are allocated by BaseAllocator, which is CrtAllocator by default. - - User may also supply a buffer as the first chunk. - - If the user-buffer is full then additional chunks are allocated by BaseAllocator. - - The user-buffer is not deallocated by this allocator. - - \tparam BaseAllocator the allocator type for allocating memory chunks. Default is CrtAllocator. - \note implements Allocator concept -*/ -template -class MemoryPoolAllocator { -public: - static const bool kNeedFree = false; //!< Tell users that no need to call Free() with this allocator. (concept Allocator) - - //! Constructor with chunkSize. - /*! \param chunkSize The size of memory chunk. The default is kDefaultChunkSize. - \param baseAllocator The allocator for allocating memory chunks. - */ - MemoryPoolAllocator(size_t chunkSize = kDefaultChunkCapacity, BaseAllocator* baseAllocator = 0) : - chunkHead_(0), chunk_capacity_(chunkSize), userBuffer_(0), baseAllocator_(baseAllocator), ownBaseAllocator_(0) - { - } - - //! Constructor with user-supplied buffer. - /*! The user buffer will be used firstly. When it is full, memory pool allocates new chunk with chunk size. - - The user buffer will not be deallocated when this allocator is destructed. - - \param buffer User supplied buffer. - \param size Size of the buffer in bytes. It must at least larger than sizeof(ChunkHeader). - \param chunkSize The size of memory chunk. The default is kDefaultChunkSize. - \param baseAllocator The allocator for allocating memory chunks. - */ - MemoryPoolAllocator(void *buffer, size_t size, size_t chunkSize = kDefaultChunkCapacity, BaseAllocator* baseAllocator = 0) : - chunkHead_(0), chunk_capacity_(chunkSize), userBuffer_(buffer), baseAllocator_(baseAllocator), ownBaseAllocator_(0) - { - CEREAL_RAPIDJSON_ASSERT(buffer != 0); - CEREAL_RAPIDJSON_ASSERT(size > sizeof(ChunkHeader)); - chunkHead_ = reinterpret_cast(buffer); - chunkHead_->capacity = size - sizeof(ChunkHeader); - chunkHead_->size = 0; - chunkHead_->next = 0; - } - - //! Destructor. - /*! This deallocates all memory chunks, excluding the user-supplied buffer. - */ - ~MemoryPoolAllocator() { - Clear(); - CEREAL_RAPIDJSON_DELETE(ownBaseAllocator_); - } - - //! Deallocates all memory chunks, excluding the user-supplied buffer. - void Clear() { - while (chunkHead_ && chunkHead_ != userBuffer_) { - ChunkHeader* next = chunkHead_->next; - baseAllocator_->Free(chunkHead_); - chunkHead_ = next; - } - if (chunkHead_ && chunkHead_ == userBuffer_) - chunkHead_->size = 0; // Clear user buffer - } - - //! Computes the total capacity of allocated memory chunks. - /*! \return total capacity in bytes. - */ - size_t Capacity() const { - size_t capacity = 0; - for (ChunkHeader* c = chunkHead_; c != 0; c = c->next) - capacity += c->capacity; - return capacity; - } - - //! Computes the memory blocks allocated. - /*! \return total used bytes. - */ - size_t Size() const { - size_t size = 0; - for (ChunkHeader* c = chunkHead_; c != 0; c = c->next) - size += c->size; - return size; - } - - //! Allocates a memory block. (concept Allocator) - void* Malloc(size_t size) { - if (!size) - return NULL; - - size = CEREAL_RAPIDJSON_ALIGN(size); - if (chunkHead_ == 0 || chunkHead_->size + size > chunkHead_->capacity) - if (!AddChunk(chunk_capacity_ > size ? chunk_capacity_ : size)) - return NULL; - - void *buffer = reinterpret_cast(chunkHead_) + CEREAL_RAPIDJSON_ALIGN(sizeof(ChunkHeader)) + chunkHead_->size; - chunkHead_->size += size; - return buffer; - } - - //! Resizes a memory block (concept Allocator) - void* Realloc(void* originalPtr, size_t originalSize, size_t newSize) { - if (originalPtr == 0) - return Malloc(newSize); - - if (newSize == 0) - return NULL; - - originalSize = CEREAL_RAPIDJSON_ALIGN(originalSize); - newSize = CEREAL_RAPIDJSON_ALIGN(newSize); - - // Do not shrink if new size is smaller than original - if (originalSize >= newSize) - return originalPtr; - - // Simply expand it if it is the last allocation and there is sufficient space - if (originalPtr == reinterpret_cast(chunkHead_) + CEREAL_RAPIDJSON_ALIGN(sizeof(ChunkHeader)) + chunkHead_->size - originalSize) { - size_t increment = static_cast(newSize - originalSize); - if (chunkHead_->size + increment <= chunkHead_->capacity) { - chunkHead_->size += increment; - return originalPtr; - } - } - - // Realloc process: allocate and copy memory, do not free original buffer. - if (void* newBuffer = Malloc(newSize)) { - if (originalSize) - std::memcpy(newBuffer, originalPtr, originalSize); - return newBuffer; - } - else - return NULL; - } - - //! Frees a memory block (concept Allocator) - static void Free(void *ptr) { (void)ptr; } // Do nothing - -private: - //! Copy constructor is not permitted. - MemoryPoolAllocator(const MemoryPoolAllocator& rhs) /* = delete */; - //! Copy assignment operator is not permitted. - MemoryPoolAllocator& operator=(const MemoryPoolAllocator& rhs) /* = delete */; - - //! Creates a new chunk. - /*! \param capacity Capacity of the chunk in bytes. - \return true if success. - */ - bool AddChunk(size_t capacity) { - if (!baseAllocator_) - ownBaseAllocator_ = baseAllocator_ = CEREAL_RAPIDJSON_NEW(BaseAllocator)(); - if (ChunkHeader* chunk = reinterpret_cast(baseAllocator_->Malloc(CEREAL_RAPIDJSON_ALIGN(sizeof(ChunkHeader)) + capacity))) { - chunk->capacity = capacity; - chunk->size = 0; - chunk->next = chunkHead_; - chunkHead_ = chunk; - return true; - } - else - return false; - } - - static const int kDefaultChunkCapacity = CEREAL_RAPIDJSON_ALLOCATOR_DEFAULT_CHUNK_CAPACITY; //!< Default chunk capacity. - - //! Chunk header for perpending to each chunk. - /*! Chunks are stored as a singly linked list. - */ - struct ChunkHeader { - size_t capacity; //!< Capacity of the chunk in bytes (excluding the header itself). - size_t size; //!< Current size of allocated memory in bytes. - ChunkHeader *next; //!< Next chunk in the linked list. - }; - - ChunkHeader *chunkHead_; //!< Head of the chunk linked-list. Only the head chunk serves allocation. - size_t chunk_capacity_; //!< The minimum capacity of chunk when they are allocated. - void *userBuffer_; //!< User supplied buffer. - BaseAllocator* baseAllocator_; //!< base allocator for allocating memory chunks. - BaseAllocator* ownBaseAllocator_; //!< base allocator created by this object. -}; - -CEREAL_RAPIDJSON_NAMESPACE_END - -#endif // CEREAL_RAPIDJSON_ENCODINGS_H_ diff --git a/lib/cereal-1.3.0/include/cereal/external/rapidjson/cursorstreamwrapper.h b/lib/cereal-1.3.0/include/cereal/external/rapidjson/cursorstreamwrapper.h deleted file mode 100644 index f3d20f7f3..000000000 --- a/lib/cereal-1.3.0/include/cereal/external/rapidjson/cursorstreamwrapper.h +++ /dev/null @@ -1,78 +0,0 @@ -// Tencent is pleased to support the open source community by making RapidJSON available. -// -// Copyright (C) 2015 THL A29 Limited, a Tencent company, and Milo Yip. All rights reserved. -// -// Licensed under the MIT License (the "License"); you may not use this file except -// in compliance with the License. You may obtain a copy of the License at -// -// http://opensource.org/licenses/MIT -// -// Unless required by applicable law or agreed to in writing, software distributed -// under the License is distributed on an "AS IS" BASIS, WITHOUT WARRANTIES OR -// CONDITIONS OF ANY KIND, either express or implied. See the License for the -// specific language governing permissions and limitations under the License. - -#ifndef CEREAL_RAPIDJSON_CURSORSTREAMWRAPPER_H_ -#define CEREAL_RAPIDJSON_CURSORSTREAMWRAPPER_H_ - -#include "stream.h" - -#if defined(__GNUC__) -CEREAL_RAPIDJSON_DIAG_PUSH -CEREAL_RAPIDJSON_DIAG_OFF(effc++) -#endif - -#if defined(_MSC_VER) && _MSC_VER <= 1800 -CEREAL_RAPIDJSON_DIAG_PUSH -CEREAL_RAPIDJSON_DIAG_OFF(4702) // unreachable code -CEREAL_RAPIDJSON_DIAG_OFF(4512) // assignment operator could not be generated -#endif - -CEREAL_RAPIDJSON_NAMESPACE_BEGIN - - -//! Cursor stream wrapper for counting line and column number if error exists. -/*! - \tparam InputStream Any stream that implements Stream Concept -*/ -template > -class CursorStreamWrapper : public GenericStreamWrapper { -public: - typedef typename Encoding::Ch Ch; - - CursorStreamWrapper(InputStream& is): - GenericStreamWrapper(is), line_(1), col_(0) {} - - // counting line and column number - Ch Take() { - Ch ch = this->is_.Take(); - if(ch == '\n') { - line_ ++; - col_ = 0; - } else { - col_ ++; - } - return ch; - } - - //! Get the error line number, if error exists. - size_t GetLine() const { return line_; } - //! Get the error column number, if error exists. - size_t GetColumn() const { return col_; } - -private: - size_t line_; //!< Current Line - size_t col_; //!< Current Column -}; - -#if defined(_MSC_VER) && _MSC_VER <= 1800 -CEREAL_RAPIDJSON_DIAG_POP -#endif - -#if defined(__GNUC__) -CEREAL_RAPIDJSON_DIAG_POP -#endif - -CEREAL_RAPIDJSON_NAMESPACE_END - -#endif // CEREAL_RAPIDJSON_CURSORSTREAMWRAPPER_H_ diff --git a/lib/cereal-1.3.0/include/cereal/external/rapidjson/document.h b/lib/cereal-1.3.0/include/cereal/external/rapidjson/document.h deleted file mode 100644 index ca6da63d2..000000000 --- a/lib/cereal-1.3.0/include/cereal/external/rapidjson/document.h +++ /dev/null @@ -1,2652 +0,0 @@ -// Tencent is pleased to support the open source community by making RapidJSON available. -// -// Copyright (C) 2015 THL A29 Limited, a Tencent company, and Milo Yip. All rights reserved. -// -// Licensed under the MIT License (the "License"); you may not use this file except -// in compliance with the License. You may obtain a copy of the License at -// -// http://opensource.org/licenses/MIT -// -// Unless required by applicable law or agreed to in writing, software distributed -// under the License is distributed on an "AS IS" BASIS, WITHOUT WARRANTIES OR -// CONDITIONS OF ANY KIND, either express or implied. See the License for the -// specific language governing permissions and limitations under the License. - -#ifndef CEREAL_RAPIDJSON_DOCUMENT_H_ -#define CEREAL_RAPIDJSON_DOCUMENT_H_ - -/*! \file document.h */ - -#include "reader.h" -#include "internal/meta.h" -#include "internal/strfunc.h" -#include "memorystream.h" -#include "encodedstream.h" -#include // placement new -#include - -CEREAL_RAPIDJSON_DIAG_PUSH -#ifdef __clang__ -CEREAL_RAPIDJSON_DIAG_OFF(padded) -CEREAL_RAPIDJSON_DIAG_OFF(switch-enum) -CEREAL_RAPIDJSON_DIAG_OFF(c++98-compat) -#elif defined(_MSC_VER) -CEREAL_RAPIDJSON_DIAG_OFF(4127) // conditional expression is constant -CEREAL_RAPIDJSON_DIAG_OFF(4244) // conversion from kXxxFlags to 'uint16_t', possible loss of data -#endif - -#ifdef __GNUC__ -CEREAL_RAPIDJSON_DIAG_OFF(effc++) -#endif // __GNUC__ - -#ifndef CEREAL_RAPIDJSON_NOMEMBERITERATORCLASS -#include // std::random_access_iterator_tag -#endif - -#if CEREAL_RAPIDJSON_HAS_CXX11_RVALUE_REFS -#include // std::move -#endif - -CEREAL_RAPIDJSON_NAMESPACE_BEGIN - -// Forward declaration. -template -class GenericValue; - -template -class GenericDocument; - -//! Name-value pair in a JSON object value. -/*! - This class was internal to GenericValue. It used to be a inner struct. - But a compiler (IBM XL C/C++ for AIX) have reported to have problem with that so it moved as a namespace scope struct. - https://code.google.com/p/rapidjson/issues/detail?id=64 -*/ -template -struct GenericMember { - GenericValue name; //!< name of member (must be a string) - GenericValue value; //!< value of member. - - // swap() for std::sort() and other potential use in STL. - friend inline void swap(GenericMember& a, GenericMember& b) CEREAL_RAPIDJSON_NOEXCEPT { - a.name.Swap(b.name); - a.value.Swap(b.value); - } -}; - -/////////////////////////////////////////////////////////////////////////////// -// GenericMemberIterator - -#ifndef CEREAL_RAPIDJSON_NOMEMBERITERATORCLASS - -//! (Constant) member iterator for a JSON object value -/*! - \tparam Const Is this a constant iterator? - \tparam Encoding Encoding of the value. (Even non-string values need to have the same encoding in a document) - \tparam Allocator Allocator type for allocating memory of object, array and string. - - This class implements a Random Access Iterator for GenericMember elements - of a GenericValue, see ISO/IEC 14882:2003(E) C++ standard, 24.1 [lib.iterator.requirements]. - - \note This iterator implementation is mainly intended to avoid implicit - conversions from iterator values to \c NULL, - e.g. from GenericValue::FindMember. - - \note Define \c CEREAL_RAPIDJSON_NOMEMBERITERATORCLASS to fall back to a - pointer-based implementation, if your platform doesn't provide - the C++ header. - - \see GenericMember, GenericValue::MemberIterator, GenericValue::ConstMemberIterator - */ -template -class GenericMemberIterator { - - friend class GenericValue; - template friend class GenericMemberIterator; - - typedef GenericMember PlainType; - typedef typename internal::MaybeAddConst::Type ValueType; - -public: - //! Iterator type itself - typedef GenericMemberIterator Iterator; - //! Constant iterator type - typedef GenericMemberIterator ConstIterator; - //! Non-constant iterator type - typedef GenericMemberIterator NonConstIterator; - - /** \name std::iterator_traits support */ - //@{ - typedef ValueType value_type; - typedef ValueType * pointer; - typedef ValueType & reference; - typedef std::ptrdiff_t difference_type; - typedef std::random_access_iterator_tag iterator_category; - //@} - - //! Pointer to (const) GenericMember - typedef pointer Pointer; - //! Reference to (const) GenericMember - typedef reference Reference; - //! Signed integer type (e.g. \c ptrdiff_t) - typedef difference_type DifferenceType; - - //! Default constructor (singular value) - /*! Creates an iterator pointing to no element. - \note All operations, except for comparisons, are undefined on such values. - */ - GenericMemberIterator() : ptr_() {} - - //! Iterator conversions to more const - /*! - \param it (Non-const) iterator to copy from - - Allows the creation of an iterator from another GenericMemberIterator - that is "less const". Especially, creating a non-constant iterator - from a constant iterator are disabled: - \li const -> non-const (not ok) - \li const -> const (ok) - \li non-const -> const (ok) - \li non-const -> non-const (ok) - - \note If the \c Const template parameter is already \c false, this - constructor effectively defines a regular copy-constructor. - Otherwise, the copy constructor is implicitly defined. - */ - GenericMemberIterator(const NonConstIterator & it) : ptr_(it.ptr_) {} - Iterator& operator=(const NonConstIterator & it) { ptr_ = it.ptr_; return *this; } - - //! @name stepping - //@{ - Iterator& operator++(){ ++ptr_; return *this; } - Iterator& operator--(){ --ptr_; return *this; } - Iterator operator++(int){ Iterator old(*this); ++ptr_; return old; } - Iterator operator--(int){ Iterator old(*this); --ptr_; return old; } - //@} - - //! @name increment/decrement - //@{ - Iterator operator+(DifferenceType n) const { return Iterator(ptr_+n); } - Iterator operator-(DifferenceType n) const { return Iterator(ptr_-n); } - - Iterator& operator+=(DifferenceType n) { ptr_+=n; return *this; } - Iterator& operator-=(DifferenceType n) { ptr_-=n; return *this; } - //@} - - //! @name relations - //@{ - bool operator==(ConstIterator that) const { return ptr_ == that.ptr_; } - bool operator!=(ConstIterator that) const { return ptr_ != that.ptr_; } - bool operator<=(ConstIterator that) const { return ptr_ <= that.ptr_; } - bool operator>=(ConstIterator that) const { return ptr_ >= that.ptr_; } - bool operator< (ConstIterator that) const { return ptr_ < that.ptr_; } - bool operator> (ConstIterator that) const { return ptr_ > that.ptr_; } - //@} - - //! @name dereference - //@{ - Reference operator*() const { return *ptr_; } - Pointer operator->() const { return ptr_; } - Reference operator[](DifferenceType n) const { return ptr_[n]; } - //@} - - //! Distance - DifferenceType operator-(ConstIterator that) const { return ptr_-that.ptr_; } - -private: - //! Internal constructor from plain pointer - explicit GenericMemberIterator(Pointer p) : ptr_(p) {} - - Pointer ptr_; //!< raw pointer -}; - -#else // CEREAL_RAPIDJSON_NOMEMBERITERATORCLASS - -// class-based member iterator implementation disabled, use plain pointers - -template -class GenericMemberIterator; - -//! non-const GenericMemberIterator -template -class GenericMemberIterator { - //! use plain pointer as iterator type - typedef GenericMember* Iterator; -}; -//! const GenericMemberIterator -template -class GenericMemberIterator { - //! use plain const pointer as iterator type - typedef const GenericMember* Iterator; -}; - -#endif // CEREAL_RAPIDJSON_NOMEMBERITERATORCLASS - -/////////////////////////////////////////////////////////////////////////////// -// GenericStringRef - -//! Reference to a constant string (not taking a copy) -/*! - \tparam CharType character type of the string - - This helper class is used to automatically infer constant string - references for string literals, especially from \c const \b (!) - character arrays. - - The main use is for creating JSON string values without copying the - source string via an \ref Allocator. This requires that the referenced - string pointers have a sufficient lifetime, which exceeds the lifetime - of the associated GenericValue. - - \b Example - \code - Value v("foo"); // ok, no need to copy & calculate length - const char foo[] = "foo"; - v.SetString(foo); // ok - - const char* bar = foo; - // Value x(bar); // not ok, can't rely on bar's lifetime - Value x(StringRef(bar)); // lifetime explicitly guaranteed by user - Value y(StringRef(bar, 3)); // ok, explicitly pass length - \endcode - - \see StringRef, GenericValue::SetString -*/ -template -struct GenericStringRef { - typedef CharType Ch; //!< character type of the string - - //! Create string reference from \c const character array -#ifndef __clang__ // -Wdocumentation - /*! - This constructor implicitly creates a constant string reference from - a \c const character array. It has better performance than - \ref StringRef(const CharType*) by inferring the string \ref length - from the array length, and also supports strings containing null - characters. - - \tparam N length of the string, automatically inferred - - \param str Constant character array, lifetime assumed to be longer - than the use of the string in e.g. a GenericValue - - \post \ref s == str - - \note Constant complexity. - \note There is a hidden, private overload to disallow references to - non-const character arrays to be created via this constructor. - By this, e.g. function-scope arrays used to be filled via - \c snprintf are excluded from consideration. - In such cases, the referenced string should be \b copied to the - GenericValue instead. - */ -#endif - template - GenericStringRef(const CharType (&str)[N]) CEREAL_RAPIDJSON_NOEXCEPT - : s(str), length(N-1) {} - - //! Explicitly create string reference from \c const character pointer -#ifndef __clang__ // -Wdocumentation - /*! - This constructor can be used to \b explicitly create a reference to - a constant string pointer. - - \see StringRef(const CharType*) - - \param str Constant character pointer, lifetime assumed to be longer - than the use of the string in e.g. a GenericValue - - \post \ref s == str - - \note There is a hidden, private overload to disallow references to - non-const character arrays to be created via this constructor. - By this, e.g. function-scope arrays used to be filled via - \c snprintf are excluded from consideration. - In such cases, the referenced string should be \b copied to the - GenericValue instead. - */ -#endif - explicit GenericStringRef(const CharType* str) - : s(str), length(NotNullStrLen(str)) {} - - //! Create constant string reference from pointer and length -#ifndef __clang__ // -Wdocumentation - /*! \param str constant string, lifetime assumed to be longer than the use of the string in e.g. a GenericValue - \param len length of the string, excluding the trailing NULL terminator - - \post \ref s == str && \ref length == len - \note Constant complexity. - */ -#endif - GenericStringRef(const CharType* str, SizeType len) - : s(CEREAL_RAPIDJSON_LIKELY(str) ? str : emptyString), length(len) { CEREAL_RAPIDJSON_ASSERT(str != 0 || len == 0u); } - - GenericStringRef(const GenericStringRef& rhs) : s(rhs.s), length(rhs.length) {} - - //! implicit conversion to plain CharType pointer - operator const Ch *() const { return s; } - - const Ch* const s; //!< plain CharType pointer - const SizeType length; //!< length of the string (excluding the trailing NULL terminator) - -private: - SizeType NotNullStrLen(const CharType* str) { - CEREAL_RAPIDJSON_ASSERT(str != 0); - return internal::StrLen(str); - } - - /// Empty string - used when passing in a NULL pointer - static const Ch emptyString[]; - - //! Disallow construction from non-const array - template - GenericStringRef(CharType (&str)[N]) /* = delete */; - //! Copy assignment operator not permitted - immutable type - GenericStringRef& operator=(const GenericStringRef& rhs) /* = delete */; -}; - -template -const CharType GenericStringRef::emptyString[] = { CharType() }; - -//! Mark a character pointer as constant string -/*! Mark a plain character pointer as a "string literal". This function - can be used to avoid copying a character string to be referenced as a - value in a JSON GenericValue object, if the string's lifetime is known - to be valid long enough. - \tparam CharType Character type of the string - \param str Constant string, lifetime assumed to be longer than the use of the string in e.g. a GenericValue - \return GenericStringRef string reference object - \relatesalso GenericStringRef - - \see GenericValue::GenericValue(StringRefType), GenericValue::operator=(StringRefType), GenericValue::SetString(StringRefType), GenericValue::PushBack(StringRefType, Allocator&), GenericValue::AddMember -*/ -template -inline GenericStringRef StringRef(const CharType* str) { - return GenericStringRef(str); -} - -//! Mark a character pointer as constant string -/*! Mark a plain character pointer as a "string literal". This function - can be used to avoid copying a character string to be referenced as a - value in a JSON GenericValue object, if the string's lifetime is known - to be valid long enough. - - This version has better performance with supplied length, and also - supports string containing null characters. - - \tparam CharType character type of the string - \param str Constant string, lifetime assumed to be longer than the use of the string in e.g. a GenericValue - \param length The length of source string. - \return GenericStringRef string reference object - \relatesalso GenericStringRef -*/ -template -inline GenericStringRef StringRef(const CharType* str, size_t length) { - return GenericStringRef(str, SizeType(length)); -} - -#if CEREAL_RAPIDJSON_HAS_STDSTRING -//! Mark a string object as constant string -/*! Mark a string object (e.g. \c std::string) as a "string literal". - This function can be used to avoid copying a string to be referenced as a - value in a JSON GenericValue object, if the string's lifetime is known - to be valid long enough. - - \tparam CharType character type of the string - \param str Constant string, lifetime assumed to be longer than the use of the string in e.g. a GenericValue - \return GenericStringRef string reference object - \relatesalso GenericStringRef - \note Requires the definition of the preprocessor symbol \ref CEREAL_RAPIDJSON_HAS_STDSTRING. -*/ -template -inline GenericStringRef StringRef(const std::basic_string& str) { - return GenericStringRef(str.data(), SizeType(str.size())); -} -#endif - -/////////////////////////////////////////////////////////////////////////////// -// GenericValue type traits -namespace internal { - -template -struct IsGenericValueImpl : FalseType {}; - -// select candidates according to nested encoding and allocator types -template struct IsGenericValueImpl::Type, typename Void::Type> - : IsBaseOf, T>::Type {}; - -// helper to match arbitrary GenericValue instantiations, including derived classes -template struct IsGenericValue : IsGenericValueImpl::Type {}; - -} // namespace internal - -/////////////////////////////////////////////////////////////////////////////// -// TypeHelper - -namespace internal { - -template -struct TypeHelper {}; - -template -struct TypeHelper { - static bool Is(const ValueType& v) { return v.IsBool(); } - static bool Get(const ValueType& v) { return v.GetBool(); } - static ValueType& Set(ValueType& v, bool data) { return v.SetBool(data); } - static ValueType& Set(ValueType& v, bool data, typename ValueType::AllocatorType&) { return v.SetBool(data); } -}; - -template -struct TypeHelper { - static bool Is(const ValueType& v) { return v.IsInt(); } - static int Get(const ValueType& v) { return v.GetInt(); } - static ValueType& Set(ValueType& v, int data) { return v.SetInt(data); } - static ValueType& Set(ValueType& v, int data, typename ValueType::AllocatorType&) { return v.SetInt(data); } -}; - -template -struct TypeHelper { - static bool Is(const ValueType& v) { return v.IsUint(); } - static unsigned Get(const ValueType& v) { return v.GetUint(); } - static ValueType& Set(ValueType& v, unsigned data) { return v.SetUint(data); } - static ValueType& Set(ValueType& v, unsigned data, typename ValueType::AllocatorType&) { return v.SetUint(data); } -}; - -#ifdef _MSC_VER -CEREAL_RAPIDJSON_STATIC_ASSERT(sizeof(long) == sizeof(int)); -template -struct TypeHelper { - static bool Is(const ValueType& v) { return v.IsInt(); } - static long Get(const ValueType& v) { return v.GetInt(); } - static ValueType& Set(ValueType& v, long data) { return v.SetInt(data); } - static ValueType& Set(ValueType& v, long data, typename ValueType::AllocatorType&) { return v.SetInt(data); } -}; - -CEREAL_RAPIDJSON_STATIC_ASSERT(sizeof(unsigned long) == sizeof(unsigned)); -template -struct TypeHelper { - static bool Is(const ValueType& v) { return v.IsUint(); } - static unsigned long Get(const ValueType& v) { return v.GetUint(); } - static ValueType& Set(ValueType& v, unsigned long data) { return v.SetUint(data); } - static ValueType& Set(ValueType& v, unsigned long data, typename ValueType::AllocatorType&) { return v.SetUint(data); } -}; -#endif - -template -struct TypeHelper { - static bool Is(const ValueType& v) { return v.IsInt64(); } - static int64_t Get(const ValueType& v) { return v.GetInt64(); } - static ValueType& Set(ValueType& v, int64_t data) { return v.SetInt64(data); } - static ValueType& Set(ValueType& v, int64_t data, typename ValueType::AllocatorType&) { return v.SetInt64(data); } -}; - -template -struct TypeHelper { - static bool Is(const ValueType& v) { return v.IsUint64(); } - static uint64_t Get(const ValueType& v) { return v.GetUint64(); } - static ValueType& Set(ValueType& v, uint64_t data) { return v.SetUint64(data); } - static ValueType& Set(ValueType& v, uint64_t data, typename ValueType::AllocatorType&) { return v.SetUint64(data); } -}; - -template -struct TypeHelper { - static bool Is(const ValueType& v) { return v.IsDouble(); } - static double Get(const ValueType& v) { return v.GetDouble(); } - static ValueType& Set(ValueType& v, double data) { return v.SetDouble(data); } - static ValueType& Set(ValueType& v, double data, typename ValueType::AllocatorType&) { return v.SetDouble(data); } -}; - -template -struct TypeHelper { - static bool Is(const ValueType& v) { return v.IsFloat(); } - static float Get(const ValueType& v) { return v.GetFloat(); } - static ValueType& Set(ValueType& v, float data) { return v.SetFloat(data); } - static ValueType& Set(ValueType& v, float data, typename ValueType::AllocatorType&) { return v.SetFloat(data); } -}; - -template -struct TypeHelper { - typedef const typename ValueType::Ch* StringType; - static bool Is(const ValueType& v) { return v.IsString(); } - static StringType Get(const ValueType& v) { return v.GetString(); } - static ValueType& Set(ValueType& v, const StringType data) { return v.SetString(typename ValueType::StringRefType(data)); } - static ValueType& Set(ValueType& v, const StringType data, typename ValueType::AllocatorType& a) { return v.SetString(data, a); } -}; - -#if CEREAL_RAPIDJSON_HAS_STDSTRING -template -struct TypeHelper > { - typedef std::basic_string StringType; - static bool Is(const ValueType& v) { return v.IsString(); } - static StringType Get(const ValueType& v) { return StringType(v.GetString(), v.GetStringLength()); } - static ValueType& Set(ValueType& v, const StringType& data, typename ValueType::AllocatorType& a) { return v.SetString(data, a); } -}; -#endif - -template -struct TypeHelper { - typedef typename ValueType::Array ArrayType; - static bool Is(const ValueType& v) { return v.IsArray(); } - static ArrayType Get(ValueType& v) { return v.GetArray(); } - static ValueType& Set(ValueType& v, ArrayType data) { return v = data; } - static ValueType& Set(ValueType& v, ArrayType data, typename ValueType::AllocatorType&) { return v = data; } -}; - -template -struct TypeHelper { - typedef typename ValueType::ConstArray ArrayType; - static bool Is(const ValueType& v) { return v.IsArray(); } - static ArrayType Get(const ValueType& v) { return v.GetArray(); } -}; - -template -struct TypeHelper { - typedef typename ValueType::Object ObjectType; - static bool Is(const ValueType& v) { return v.IsObject(); } - static ObjectType Get(ValueType& v) { return v.GetObject(); } - static ValueType& Set(ValueType& v, ObjectType data) { return v = data; } - static ValueType& Set(ValueType& v, ObjectType data, typename ValueType::AllocatorType&) { return v = data; } -}; - -template -struct TypeHelper { - typedef typename ValueType::ConstObject ObjectType; - static bool Is(const ValueType& v) { return v.IsObject(); } - static ObjectType Get(const ValueType& v) { return v.GetObject(); } -}; - -} // namespace internal - -// Forward declarations -template class GenericArray; -template class GenericObject; - -/////////////////////////////////////////////////////////////////////////////// -// GenericValue - -//! Represents a JSON value. Use Value for UTF8 encoding and default allocator. -/*! - A JSON value can be one of 7 types. This class is a variant type supporting - these types. - - Use the Value if UTF8 and default allocator - - \tparam Encoding Encoding of the value. (Even non-string values need to have the same encoding in a document) - \tparam Allocator Allocator type for allocating memory of object, array and string. -*/ -template > -class GenericValue { -public: - //! Name-value pair in an object. - typedef GenericMember Member; - typedef Encoding EncodingType; //!< Encoding type from template parameter. - typedef Allocator AllocatorType; //!< Allocator type from template parameter. - typedef typename Encoding::Ch Ch; //!< Character type derived from Encoding. - typedef GenericStringRef StringRefType; //!< Reference to a constant string - typedef typename GenericMemberIterator::Iterator MemberIterator; //!< Member iterator for iterating in object. - typedef typename GenericMemberIterator::Iterator ConstMemberIterator; //!< Constant member iterator for iterating in object. - typedef GenericValue* ValueIterator; //!< Value iterator for iterating in array. - typedef const GenericValue* ConstValueIterator; //!< Constant value iterator for iterating in array. - typedef GenericValue ValueType; //!< Value type of itself. - typedef GenericArray Array; - typedef GenericArray ConstArray; - typedef GenericObject Object; - typedef GenericObject ConstObject; - - //!@name Constructors and destructor. - //@{ - - //! Default constructor creates a null value. - GenericValue() CEREAL_RAPIDJSON_NOEXCEPT : data_() { data_.f.flags = kNullFlag; } - -#if CEREAL_RAPIDJSON_HAS_CXX11_RVALUE_REFS - //! Move constructor in C++11 - GenericValue(GenericValue&& rhs) CEREAL_RAPIDJSON_NOEXCEPT : data_(rhs.data_) { - rhs.data_.f.flags = kNullFlag; // give up contents - } -#endif - -private: - //! Copy constructor is not permitted. - GenericValue(const GenericValue& rhs); - -#if CEREAL_RAPIDJSON_HAS_CXX11_RVALUE_REFS - //! Moving from a GenericDocument is not permitted. - template - GenericValue(GenericDocument&& rhs); - - //! Move assignment from a GenericDocument is not permitted. - template - GenericValue& operator=(GenericDocument&& rhs); -#endif - -public: - - //! Constructor with JSON value type. - /*! This creates a Value of specified type with default content. - \param type Type of the value. - \note Default content for number is zero. - */ - explicit GenericValue(Type type) CEREAL_RAPIDJSON_NOEXCEPT : data_() { - static const uint16_t defaultFlags[] = { - kNullFlag, kFalseFlag, kTrueFlag, kObjectFlag, kArrayFlag, kShortStringFlag, - kNumberAnyFlag - }; - CEREAL_RAPIDJSON_NOEXCEPT_ASSERT(type >= kNullType && type <= kNumberType); - data_.f.flags = defaultFlags[type]; - - // Use ShortString to store empty string. - if (type == kStringType) - data_.ss.SetLength(0); - } - - //! Explicit copy constructor (with allocator) - /*! Creates a copy of a Value by using the given Allocator - \tparam SourceAllocator allocator of \c rhs - \param rhs Value to copy from (read-only) - \param allocator Allocator for allocating copied elements and buffers. Commonly use GenericDocument::GetAllocator(). - \param copyConstStrings Force copying of constant strings (e.g. referencing an in-situ buffer) - \see CopyFrom() - */ - template - GenericValue(const GenericValue& rhs, Allocator& allocator, bool copyConstStrings = false) { - switch (rhs.GetType()) { - case kObjectType: { - SizeType count = rhs.data_.o.size; - Member* lm = reinterpret_cast(allocator.Malloc(count * sizeof(Member))); - const typename GenericValue::Member* rm = rhs.GetMembersPointer(); - for (SizeType i = 0; i < count; i++) { - new (&lm[i].name) GenericValue(rm[i].name, allocator, copyConstStrings); - new (&lm[i].value) GenericValue(rm[i].value, allocator, copyConstStrings); - } - data_.f.flags = kObjectFlag; - data_.o.size = data_.o.capacity = count; - SetMembersPointer(lm); - } - break; - case kArrayType: { - SizeType count = rhs.data_.a.size; - GenericValue* le = reinterpret_cast(allocator.Malloc(count * sizeof(GenericValue))); - const GenericValue* re = rhs.GetElementsPointer(); - for (SizeType i = 0; i < count; i++) - new (&le[i]) GenericValue(re[i], allocator, copyConstStrings); - data_.f.flags = kArrayFlag; - data_.a.size = data_.a.capacity = count; - SetElementsPointer(le); - } - break; - case kStringType: - if (rhs.data_.f.flags == kConstStringFlag && !copyConstStrings) { - data_.f.flags = rhs.data_.f.flags; - data_ = *reinterpret_cast(&rhs.data_); - } - else - SetStringRaw(StringRef(rhs.GetString(), rhs.GetStringLength()), allocator); - break; - default: - data_.f.flags = rhs.data_.f.flags; - data_ = *reinterpret_cast(&rhs.data_); - break; - } - } - - //! Constructor for boolean value. - /*! \param b Boolean value - \note This constructor is limited to \em real boolean values and rejects - implicitly converted types like arbitrary pointers. Use an explicit cast - to \c bool, if you want to construct a boolean JSON value in such cases. - */ -#ifndef CEREAL_RAPIDJSON_DOXYGEN_RUNNING // hide SFINAE from Doxygen - template - explicit GenericValue(T b, CEREAL_RAPIDJSON_ENABLEIF((internal::IsSame))) CEREAL_RAPIDJSON_NOEXCEPT // See #472 -#else - explicit GenericValue(bool b) CEREAL_RAPIDJSON_NOEXCEPT -#endif - : data_() { - // safe-guard against failing SFINAE - CEREAL_RAPIDJSON_STATIC_ASSERT((internal::IsSame::Value)); - data_.f.flags = b ? kTrueFlag : kFalseFlag; - } - - //! Constructor for int value. - explicit GenericValue(int i) CEREAL_RAPIDJSON_NOEXCEPT : data_() { - data_.n.i64 = i; - data_.f.flags = (i >= 0) ? (kNumberIntFlag | kUintFlag | kUint64Flag) : kNumberIntFlag; - } - - //! Constructor for unsigned value. - explicit GenericValue(unsigned u) CEREAL_RAPIDJSON_NOEXCEPT : data_() { - data_.n.u64 = u; - data_.f.flags = (u & 0x80000000) ? kNumberUintFlag : (kNumberUintFlag | kIntFlag | kInt64Flag); - } - - //! Constructor for int64_t value. - explicit GenericValue(int64_t i64) CEREAL_RAPIDJSON_NOEXCEPT : data_() { - data_.n.i64 = i64; - data_.f.flags = kNumberInt64Flag; - if (i64 >= 0) { - data_.f.flags |= kNumberUint64Flag; - if (!(static_cast(i64) & CEREAL_RAPIDJSON_UINT64_C2(0xFFFFFFFF, 0x00000000))) - data_.f.flags |= kUintFlag; - if (!(static_cast(i64) & CEREAL_RAPIDJSON_UINT64_C2(0xFFFFFFFF, 0x80000000))) - data_.f.flags |= kIntFlag; - } - else if (i64 >= static_cast(CEREAL_RAPIDJSON_UINT64_C2(0xFFFFFFFF, 0x80000000))) - data_.f.flags |= kIntFlag; - } - - //! Constructor for uint64_t value. - explicit GenericValue(uint64_t u64) CEREAL_RAPIDJSON_NOEXCEPT : data_() { - data_.n.u64 = u64; - data_.f.flags = kNumberUint64Flag; - if (!(u64 & CEREAL_RAPIDJSON_UINT64_C2(0x80000000, 0x00000000))) - data_.f.flags |= kInt64Flag; - if (!(u64 & CEREAL_RAPIDJSON_UINT64_C2(0xFFFFFFFF, 0x00000000))) - data_.f.flags |= kUintFlag; - if (!(u64 & CEREAL_RAPIDJSON_UINT64_C2(0xFFFFFFFF, 0x80000000))) - data_.f.flags |= kIntFlag; - } - - //! Constructor for double value. - explicit GenericValue(double d) CEREAL_RAPIDJSON_NOEXCEPT : data_() { data_.n.d = d; data_.f.flags = kNumberDoubleFlag; } - - //! Constructor for float value. - explicit GenericValue(float f) CEREAL_RAPIDJSON_NOEXCEPT : data_() { data_.n.d = static_cast(f); data_.f.flags = kNumberDoubleFlag; } - - //! Constructor for constant string (i.e. do not make a copy of string) - GenericValue(const Ch* s, SizeType length) CEREAL_RAPIDJSON_NOEXCEPT : data_() { SetStringRaw(StringRef(s, length)); } - - //! Constructor for constant string (i.e. do not make a copy of string) - explicit GenericValue(StringRefType s) CEREAL_RAPIDJSON_NOEXCEPT : data_() { SetStringRaw(s); } - - //! Constructor for copy-string (i.e. do make a copy of string) - GenericValue(const Ch* s, SizeType length, Allocator& allocator) : data_() { SetStringRaw(StringRef(s, length), allocator); } - - //! Constructor for copy-string (i.e. do make a copy of string) - GenericValue(const Ch*s, Allocator& allocator) : data_() { SetStringRaw(StringRef(s), allocator); } - -#if CEREAL_RAPIDJSON_HAS_STDSTRING - //! Constructor for copy-string from a string object (i.e. do make a copy of string) - /*! \note Requires the definition of the preprocessor symbol \ref CEREAL_RAPIDJSON_HAS_STDSTRING. - */ - GenericValue(const std::basic_string& s, Allocator& allocator) : data_() { SetStringRaw(StringRef(s), allocator); } -#endif - - //! Constructor for Array. - /*! - \param a An array obtained by \c GetArray(). - \note \c Array is always pass-by-value. - \note the source array is moved into this value and the sourec array becomes empty. - */ - GenericValue(Array a) CEREAL_RAPIDJSON_NOEXCEPT : data_(a.value_.data_) { - a.value_.data_ = Data(); - a.value_.data_.f.flags = kArrayFlag; - } - - //! Constructor for Object. - /*! - \param o An object obtained by \c GetObject(). - \note \c Object is always pass-by-value. - \note the source object is moved into this value and the sourec object becomes empty. - */ - GenericValue(Object o) CEREAL_RAPIDJSON_NOEXCEPT : data_(o.value_.data_) { - o.value_.data_ = Data(); - o.value_.data_.f.flags = kObjectFlag; - } - - //! Destructor. - /*! Need to destruct elements of array, members of object, or copy-string. - */ - ~GenericValue() { - if (Allocator::kNeedFree) { // Shortcut by Allocator's trait - switch(data_.f.flags) { - case kArrayFlag: - { - GenericValue* e = GetElementsPointer(); - for (GenericValue* v = e; v != e + data_.a.size; ++v) - v->~GenericValue(); - Allocator::Free(e); - } - break; - - case kObjectFlag: - for (MemberIterator m = MemberBegin(); m != MemberEnd(); ++m) - m->~Member(); - Allocator::Free(GetMembersPointer()); - break; - - case kCopyStringFlag: - Allocator::Free(const_cast(GetStringPointer())); - break; - - default: - break; // Do nothing for other types. - } - } - } - - //@} - - //!@name Assignment operators - //@{ - - //! Assignment with move semantics. - /*! \param rhs Source of the assignment. It will become a null value after assignment. - */ - GenericValue& operator=(GenericValue& rhs) CEREAL_RAPIDJSON_NOEXCEPT { - if (CEREAL_RAPIDJSON_LIKELY(this != &rhs)) { - this->~GenericValue(); - RawAssign(rhs); - } - return *this; - } - -#if CEREAL_RAPIDJSON_HAS_CXX11_RVALUE_REFS - //! Move assignment in C++11 - GenericValue& operator=(GenericValue&& rhs) CEREAL_RAPIDJSON_NOEXCEPT { - return *this = rhs.Move(); - } -#endif - - //! Assignment of constant string reference (no copy) - /*! \param str Constant string reference to be assigned - \note This overload is needed to avoid clashes with the generic primitive type assignment overload below. - \see GenericStringRef, operator=(T) - */ - GenericValue& operator=(StringRefType str) CEREAL_RAPIDJSON_NOEXCEPT { - GenericValue s(str); - return *this = s; - } - - //! Assignment with primitive types. - /*! \tparam T Either \ref Type, \c int, \c unsigned, \c int64_t, \c uint64_t - \param value The value to be assigned. - - \note The source type \c T explicitly disallows all pointer types, - especially (\c const) \ref Ch*. This helps avoiding implicitly - referencing character strings with insufficient lifetime, use - \ref SetString(const Ch*, Allocator&) (for copying) or - \ref StringRef() (to explicitly mark the pointer as constant) instead. - All other pointer types would implicitly convert to \c bool, - use \ref SetBool() instead. - */ - template - CEREAL_RAPIDJSON_DISABLEIF_RETURN((internal::IsPointer), (GenericValue&)) - operator=(T value) { - GenericValue v(value); - return *this = v; - } - - //! Deep-copy assignment from Value - /*! Assigns a \b copy of the Value to the current Value object - \tparam SourceAllocator Allocator type of \c rhs - \param rhs Value to copy from (read-only) - \param allocator Allocator to use for copying - \param copyConstStrings Force copying of constant strings (e.g. referencing an in-situ buffer) - */ - template - GenericValue& CopyFrom(const GenericValue& rhs, Allocator& allocator, bool copyConstStrings = false) { - CEREAL_RAPIDJSON_ASSERT(static_cast(this) != static_cast(&rhs)); - this->~GenericValue(); - new (this) GenericValue(rhs, allocator, copyConstStrings); - return *this; - } - - //! Exchange the contents of this value with those of other. - /*! - \param other Another value. - \note Constant complexity. - */ - GenericValue& Swap(GenericValue& other) CEREAL_RAPIDJSON_NOEXCEPT { - GenericValue temp; - temp.RawAssign(*this); - RawAssign(other); - other.RawAssign(temp); - return *this; - } - - //! free-standing swap function helper - /*! - Helper function to enable support for common swap implementation pattern based on \c std::swap: - \code - void swap(MyClass& a, MyClass& b) { - using std::swap; - swap(a.value, b.value); - // ... - } - \endcode - \see Swap() - */ - friend inline void swap(GenericValue& a, GenericValue& b) CEREAL_RAPIDJSON_NOEXCEPT { a.Swap(b); } - - //! Prepare Value for move semantics - /*! \return *this */ - GenericValue& Move() CEREAL_RAPIDJSON_NOEXCEPT { return *this; } - //@} - - //!@name Equal-to and not-equal-to operators - //@{ - //! Equal-to operator - /*! - \note If an object contains duplicated named member, comparing equality with any object is always \c false. - \note Complexity is quadratic in Object's member number and linear for the rest (number of all values in the subtree and total lengths of all strings). - */ - template - bool operator==(const GenericValue& rhs) const { - typedef GenericValue RhsType; - if (GetType() != rhs.GetType()) - return false; - - switch (GetType()) { - case kObjectType: // Warning: O(n^2) inner-loop - if (data_.o.size != rhs.data_.o.size) - return false; - for (ConstMemberIterator lhsMemberItr = MemberBegin(); lhsMemberItr != MemberEnd(); ++lhsMemberItr) { - typename RhsType::ConstMemberIterator rhsMemberItr = rhs.FindMember(lhsMemberItr->name); - if (rhsMemberItr == rhs.MemberEnd() || lhsMemberItr->value != rhsMemberItr->value) - return false; - } - return true; - - case kArrayType: - if (data_.a.size != rhs.data_.a.size) - return false; - for (SizeType i = 0; i < data_.a.size; i++) - if ((*this)[i] != rhs[i]) - return false; - return true; - - case kStringType: - return StringEqual(rhs); - - case kNumberType: - if (IsDouble() || rhs.IsDouble()) { - double a = GetDouble(); // May convert from integer to double. - double b = rhs.GetDouble(); // Ditto - return a >= b && a <= b; // Prevent -Wfloat-equal - } - else - return data_.n.u64 == rhs.data_.n.u64; - - default: - return true; - } - } - - //! Equal-to operator with const C-string pointer - bool operator==(const Ch* rhs) const { return *this == GenericValue(StringRef(rhs)); } - -#if CEREAL_RAPIDJSON_HAS_STDSTRING - //! Equal-to operator with string object - /*! \note Requires the definition of the preprocessor symbol \ref CEREAL_RAPIDJSON_HAS_STDSTRING. - */ - bool operator==(const std::basic_string& rhs) const { return *this == GenericValue(StringRef(rhs)); } -#endif - - //! Equal-to operator with primitive types - /*! \tparam T Either \ref Type, \c int, \c unsigned, \c int64_t, \c uint64_t, \c double, \c true, \c false - */ - template CEREAL_RAPIDJSON_DISABLEIF_RETURN((internal::OrExpr,internal::IsGenericValue >), (bool)) operator==(const T& rhs) const { return *this == GenericValue(rhs); } - - //! Not-equal-to operator - /*! \return !(*this == rhs) - */ - template - bool operator!=(const GenericValue& rhs) const { return !(*this == rhs); } - - //! Not-equal-to operator with const C-string pointer - bool operator!=(const Ch* rhs) const { return !(*this == rhs); } - - //! Not-equal-to operator with arbitrary types - /*! \return !(*this == rhs) - */ - template CEREAL_RAPIDJSON_DISABLEIF_RETURN((internal::IsGenericValue), (bool)) operator!=(const T& rhs) const { return !(*this == rhs); } - - //! Equal-to operator with arbitrary types (symmetric version) - /*! \return (rhs == lhs) - */ - template friend CEREAL_RAPIDJSON_DISABLEIF_RETURN((internal::IsGenericValue), (bool)) operator==(const T& lhs, const GenericValue& rhs) { return rhs == lhs; } - - //! Not-Equal-to operator with arbitrary types (symmetric version) - /*! \return !(rhs == lhs) - */ - template friend CEREAL_RAPIDJSON_DISABLEIF_RETURN((internal::IsGenericValue), (bool)) operator!=(const T& lhs, const GenericValue& rhs) { return !(rhs == lhs); } - //@} - - //!@name Type - //@{ - - Type GetType() const { return static_cast(data_.f.flags & kTypeMask); } - bool IsNull() const { return data_.f.flags == kNullFlag; } - bool IsFalse() const { return data_.f.flags == kFalseFlag; } - bool IsTrue() const { return data_.f.flags == kTrueFlag; } - bool IsBool() const { return (data_.f.flags & kBoolFlag) != 0; } - bool IsObject() const { return data_.f.flags == kObjectFlag; } - bool IsArray() const { return data_.f.flags == kArrayFlag; } - bool IsNumber() const { return (data_.f.flags & kNumberFlag) != 0; } - bool IsInt() const { return (data_.f.flags & kIntFlag) != 0; } - bool IsUint() const { return (data_.f.flags & kUintFlag) != 0; } - bool IsInt64() const { return (data_.f.flags & kInt64Flag) != 0; } - bool IsUint64() const { return (data_.f.flags & kUint64Flag) != 0; } - bool IsDouble() const { return (data_.f.flags & kDoubleFlag) != 0; } - bool IsString() const { return (data_.f.flags & kStringFlag) != 0; } - - // Checks whether a number can be losslessly converted to a double. - bool IsLosslessDouble() const { - if (!IsNumber()) return false; - if (IsUint64()) { - uint64_t u = GetUint64(); - volatile double d = static_cast(u); - return (d >= 0.0) - && (d < static_cast((std::numeric_limits::max)())) - && (u == static_cast(d)); - } - if (IsInt64()) { - int64_t i = GetInt64(); - volatile double d = static_cast(i); - return (d >= static_cast((std::numeric_limits::min)())) - && (d < static_cast((std::numeric_limits::max)())) - && (i == static_cast(d)); - } - return true; // double, int, uint are always lossless - } - - // Checks whether a number is a float (possible lossy). - bool IsFloat() const { - if ((data_.f.flags & kDoubleFlag) == 0) - return false; - double d = GetDouble(); - return d >= -3.4028234e38 && d <= 3.4028234e38; - } - // Checks whether a number can be losslessly converted to a float. - bool IsLosslessFloat() const { - if (!IsNumber()) return false; - double a = GetDouble(); - if (a < static_cast(-(std::numeric_limits::max)()) - || a > static_cast((std::numeric_limits::max)())) - return false; - double b = static_cast(static_cast(a)); - return a >= b && a <= b; // Prevent -Wfloat-equal - } - - //@} - - //!@name Null - //@{ - - GenericValue& SetNull() { this->~GenericValue(); new (this) GenericValue(); return *this; } - - //@} - - //!@name Bool - //@{ - - bool GetBool() const { CEREAL_RAPIDJSON_ASSERT(IsBool()); return data_.f.flags == kTrueFlag; } - //!< Set boolean value - /*! \post IsBool() == true */ - GenericValue& SetBool(bool b) { this->~GenericValue(); new (this) GenericValue(b); return *this; } - - //@} - - //!@name Object - //@{ - - //! Set this value as an empty object. - /*! \post IsObject() == true */ - GenericValue& SetObject() { this->~GenericValue(); new (this) GenericValue(kObjectType); return *this; } - - //! Get the number of members in the object. - SizeType MemberCount() const { CEREAL_RAPIDJSON_ASSERT(IsObject()); return data_.o.size; } - - //! Get the capacity of object. - SizeType MemberCapacity() const { CEREAL_RAPIDJSON_ASSERT(IsObject()); return data_.o.capacity; } - - //! Check whether the object is empty. - bool ObjectEmpty() const { CEREAL_RAPIDJSON_ASSERT(IsObject()); return data_.o.size == 0; } - - //! Get a value from an object associated with the name. - /*! \pre IsObject() == true - \tparam T Either \c Ch or \c const \c Ch (template used for disambiguation with \ref operator[](SizeType)) - \note In version 0.1x, if the member is not found, this function returns a null value. This makes issue 7. - Since 0.2, if the name is not correct, it will assert. - If user is unsure whether a member exists, user should use HasMember() first. - A better approach is to use FindMember(). - \note Linear time complexity. - */ - template - CEREAL_RAPIDJSON_DISABLEIF_RETURN((internal::NotExpr::Type, Ch> >),(GenericValue&)) operator[](T* name) { - GenericValue n(StringRef(name)); - return (*this)[n]; - } - template - CEREAL_RAPIDJSON_DISABLEIF_RETURN((internal::NotExpr::Type, Ch> >),(const GenericValue&)) operator[](T* name) const { return const_cast(*this)[name]; } - - //! Get a value from an object associated with the name. - /*! \pre IsObject() == true - \tparam SourceAllocator Allocator of the \c name value - - \note Compared to \ref operator[](T*), this version is faster because it does not need a StrLen(). - And it can also handle strings with embedded null characters. - - \note Linear time complexity. - */ - template - GenericValue& operator[](const GenericValue& name) { - MemberIterator member = FindMember(name); - if (member != MemberEnd()) - return member->value; - else { - CEREAL_RAPIDJSON_ASSERT(false); // see above note - - // This will generate -Wexit-time-destructors in clang - // static GenericValue NullValue; - // return NullValue; - - // Use static buffer and placement-new to prevent destruction - static char buffer[sizeof(GenericValue)]; - return *new (buffer) GenericValue(); - } - } - template - const GenericValue& operator[](const GenericValue& name) const { return const_cast(*this)[name]; } - -#if CEREAL_RAPIDJSON_HAS_STDSTRING - //! Get a value from an object associated with name (string object). - GenericValue& operator[](const std::basic_string& name) { return (*this)[GenericValue(StringRef(name))]; } - const GenericValue& operator[](const std::basic_string& name) const { return (*this)[GenericValue(StringRef(name))]; } -#endif - - //! Const member iterator - /*! \pre IsObject() == true */ - ConstMemberIterator MemberBegin() const { CEREAL_RAPIDJSON_ASSERT(IsObject()); return ConstMemberIterator(GetMembersPointer()); } - //! Const \em past-the-end member iterator - /*! \pre IsObject() == true */ - ConstMemberIterator MemberEnd() const { CEREAL_RAPIDJSON_ASSERT(IsObject()); return ConstMemberIterator(GetMembersPointer() + data_.o.size); } - //! Member iterator - /*! \pre IsObject() == true */ - MemberIterator MemberBegin() { CEREAL_RAPIDJSON_ASSERT(IsObject()); return MemberIterator(GetMembersPointer()); } - //! \em Past-the-end member iterator - /*! \pre IsObject() == true */ - MemberIterator MemberEnd() { CEREAL_RAPIDJSON_ASSERT(IsObject()); return MemberIterator(GetMembersPointer() + data_.o.size); } - - //! Request the object to have enough capacity to store members. - /*! \param newCapacity The capacity that the object at least need to have. - \param allocator Allocator for reallocating memory. It must be the same one as used before. Commonly use GenericDocument::GetAllocator(). - \return The value itself for fluent API. - \note Linear time complexity. - */ - GenericValue& MemberReserve(SizeType newCapacity, Allocator &allocator) { - CEREAL_RAPIDJSON_ASSERT(IsObject()); - if (newCapacity > data_.o.capacity) { - SetMembersPointer(reinterpret_cast(allocator.Realloc(GetMembersPointer(), data_.o.capacity * sizeof(Member), newCapacity * sizeof(Member)))); - data_.o.capacity = newCapacity; - } - return *this; - } - - //! Check whether a member exists in the object. - /*! - \param name Member name to be searched. - \pre IsObject() == true - \return Whether a member with that name exists. - \note It is better to use FindMember() directly if you need the obtain the value as well. - \note Linear time complexity. - */ - bool HasMember(const Ch* name) const { return FindMember(name) != MemberEnd(); } - -#if CEREAL_RAPIDJSON_HAS_STDSTRING - //! Check whether a member exists in the object with string object. - /*! - \param name Member name to be searched. - \pre IsObject() == true - \return Whether a member with that name exists. - \note It is better to use FindMember() directly if you need the obtain the value as well. - \note Linear time complexity. - */ - bool HasMember(const std::basic_string& name) const { return FindMember(name) != MemberEnd(); } -#endif - - //! Check whether a member exists in the object with GenericValue name. - /*! - This version is faster because it does not need a StrLen(). It can also handle string with null character. - \param name Member name to be searched. - \pre IsObject() == true - \return Whether a member with that name exists. - \note It is better to use FindMember() directly if you need the obtain the value as well. - \note Linear time complexity. - */ - template - bool HasMember(const GenericValue& name) const { return FindMember(name) != MemberEnd(); } - - //! Find member by name. - /*! - \param name Member name to be searched. - \pre IsObject() == true - \return Iterator to member, if it exists. - Otherwise returns \ref MemberEnd(). - - \note Earlier versions of Rapidjson returned a \c NULL pointer, in case - the requested member doesn't exist. For consistency with e.g. - \c std::map, this has been changed to MemberEnd() now. - \note Linear time complexity. - */ - MemberIterator FindMember(const Ch* name) { - GenericValue n(StringRef(name)); - return FindMember(n); - } - - ConstMemberIterator FindMember(const Ch* name) const { return const_cast(*this).FindMember(name); } - - //! Find member by name. - /*! - This version is faster because it does not need a StrLen(). It can also handle string with null character. - \param name Member name to be searched. - \pre IsObject() == true - \return Iterator to member, if it exists. - Otherwise returns \ref MemberEnd(). - - \note Earlier versions of Rapidjson returned a \c NULL pointer, in case - the requested member doesn't exist. For consistency with e.g. - \c std::map, this has been changed to MemberEnd() now. - \note Linear time complexity. - */ - template - MemberIterator FindMember(const GenericValue& name) { - CEREAL_RAPIDJSON_ASSERT(IsObject()); - CEREAL_RAPIDJSON_ASSERT(name.IsString()); - MemberIterator member = MemberBegin(); - for ( ; member != MemberEnd(); ++member) - if (name.StringEqual(member->name)) - break; - return member; - } - template ConstMemberIterator FindMember(const GenericValue& name) const { return const_cast(*this).FindMember(name); } - -#if CEREAL_RAPIDJSON_HAS_STDSTRING - //! Find member by string object name. - /*! - \param name Member name to be searched. - \pre IsObject() == true - \return Iterator to member, if it exists. - Otherwise returns \ref MemberEnd(). - */ - MemberIterator FindMember(const std::basic_string& name) { return FindMember(GenericValue(StringRef(name))); } - ConstMemberIterator FindMember(const std::basic_string& name) const { return FindMember(GenericValue(StringRef(name))); } -#endif - - //! Add a member (name-value pair) to the object. - /*! \param name A string value as name of member. - \param value Value of any type. - \param allocator Allocator for reallocating memory. It must be the same one as used before. Commonly use GenericDocument::GetAllocator(). - \return The value itself for fluent API. - \note The ownership of \c name and \c value will be transferred to this object on success. - \pre IsObject() && name.IsString() - \post name.IsNull() && value.IsNull() - \note Amortized Constant time complexity. - */ - GenericValue& AddMember(GenericValue& name, GenericValue& value, Allocator& allocator) { - CEREAL_RAPIDJSON_ASSERT(IsObject()); - CEREAL_RAPIDJSON_ASSERT(name.IsString()); - - ObjectData& o = data_.o; - if (o.size >= o.capacity) - MemberReserve(o.capacity == 0 ? kDefaultObjectCapacity : (o.capacity + (o.capacity + 1) / 2), allocator); - Member* members = GetMembersPointer(); - members[o.size].name.RawAssign(name); - members[o.size].value.RawAssign(value); - o.size++; - return *this; - } - - //! Add a constant string value as member (name-value pair) to the object. - /*! \param name A string value as name of member. - \param value constant string reference as value of member. - \param allocator Allocator for reallocating memory. It must be the same one as used before. Commonly use GenericDocument::GetAllocator(). - \return The value itself for fluent API. - \pre IsObject() - \note This overload is needed to avoid clashes with the generic primitive type AddMember(GenericValue&,T,Allocator&) overload below. - \note Amortized Constant time complexity. - */ - GenericValue& AddMember(GenericValue& name, StringRefType value, Allocator& allocator) { - GenericValue v(value); - return AddMember(name, v, allocator); - } - -#if CEREAL_RAPIDJSON_HAS_STDSTRING - //! Add a string object as member (name-value pair) to the object. - /*! \param name A string value as name of member. - \param value constant string reference as value of member. - \param allocator Allocator for reallocating memory. It must be the same one as used before. Commonly use GenericDocument::GetAllocator(). - \return The value itself for fluent API. - \pre IsObject() - \note This overload is needed to avoid clashes with the generic primitive type AddMember(GenericValue&,T,Allocator&) overload below. - \note Amortized Constant time complexity. - */ - GenericValue& AddMember(GenericValue& name, std::basic_string& value, Allocator& allocator) { - GenericValue v(value, allocator); - return AddMember(name, v, allocator); - } -#endif - - //! Add any primitive value as member (name-value pair) to the object. - /*! \tparam T Either \ref Type, \c int, \c unsigned, \c int64_t, \c uint64_t - \param name A string value as name of member. - \param value Value of primitive type \c T as value of member - \param allocator Allocator for reallocating memory. Commonly use GenericDocument::GetAllocator(). - \return The value itself for fluent API. - \pre IsObject() - - \note The source type \c T explicitly disallows all pointer types, - especially (\c const) \ref Ch*. This helps avoiding implicitly - referencing character strings with insufficient lifetime, use - \ref AddMember(StringRefType, GenericValue&, Allocator&) or \ref - AddMember(StringRefType, StringRefType, Allocator&). - All other pointer types would implicitly convert to \c bool, - use an explicit cast instead, if needed. - \note Amortized Constant time complexity. - */ - template - CEREAL_RAPIDJSON_DISABLEIF_RETURN((internal::OrExpr, internal::IsGenericValue >), (GenericValue&)) - AddMember(GenericValue& name, T value, Allocator& allocator) { - GenericValue v(value); - return AddMember(name, v, allocator); - } - -#if CEREAL_RAPIDJSON_HAS_CXX11_RVALUE_REFS - GenericValue& AddMember(GenericValue&& name, GenericValue&& value, Allocator& allocator) { - return AddMember(name, value, allocator); - } - GenericValue& AddMember(GenericValue&& name, GenericValue& value, Allocator& allocator) { - return AddMember(name, value, allocator); - } - GenericValue& AddMember(GenericValue& name, GenericValue&& value, Allocator& allocator) { - return AddMember(name, value, allocator); - } - GenericValue& AddMember(StringRefType name, GenericValue&& value, Allocator& allocator) { - GenericValue n(name); - return AddMember(n, value, allocator); - } -#endif // CEREAL_RAPIDJSON_HAS_CXX11_RVALUE_REFS - - - //! Add a member (name-value pair) to the object. - /*! \param name A constant string reference as name of member. - \param value Value of any type. - \param allocator Allocator for reallocating memory. It must be the same one as used before. Commonly use GenericDocument::GetAllocator(). - \return The value itself for fluent API. - \note The ownership of \c value will be transferred to this object on success. - \pre IsObject() - \post value.IsNull() - \note Amortized Constant time complexity. - */ - GenericValue& AddMember(StringRefType name, GenericValue& value, Allocator& allocator) { - GenericValue n(name); - return AddMember(n, value, allocator); - } - - //! Add a constant string value as member (name-value pair) to the object. - /*! \param name A constant string reference as name of member. - \param value constant string reference as value of member. - \param allocator Allocator for reallocating memory. It must be the same one as used before. Commonly use GenericDocument::GetAllocator(). - \return The value itself for fluent API. - \pre IsObject() - \note This overload is needed to avoid clashes with the generic primitive type AddMember(StringRefType,T,Allocator&) overload below. - \note Amortized Constant time complexity. - */ - GenericValue& AddMember(StringRefType name, StringRefType value, Allocator& allocator) { - GenericValue v(value); - return AddMember(name, v, allocator); - } - - //! Add any primitive value as member (name-value pair) to the object. - /*! \tparam T Either \ref Type, \c int, \c unsigned, \c int64_t, \c uint64_t - \param name A constant string reference as name of member. - \param value Value of primitive type \c T as value of member - \param allocator Allocator for reallocating memory. Commonly use GenericDocument::GetAllocator(). - \return The value itself for fluent API. - \pre IsObject() - - \note The source type \c T explicitly disallows all pointer types, - especially (\c const) \ref Ch*. This helps avoiding implicitly - referencing character strings with insufficient lifetime, use - \ref AddMember(StringRefType, GenericValue&, Allocator&) or \ref - AddMember(StringRefType, StringRefType, Allocator&). - All other pointer types would implicitly convert to \c bool, - use an explicit cast instead, if needed. - \note Amortized Constant time complexity. - */ - template - CEREAL_RAPIDJSON_DISABLEIF_RETURN((internal::OrExpr, internal::IsGenericValue >), (GenericValue&)) - AddMember(StringRefType name, T value, Allocator& allocator) { - GenericValue n(name); - return AddMember(n, value, allocator); - } - - //! Remove all members in the object. - /*! This function do not deallocate memory in the object, i.e. the capacity is unchanged. - \note Linear time complexity. - */ - void RemoveAllMembers() { - CEREAL_RAPIDJSON_ASSERT(IsObject()); - for (MemberIterator m = MemberBegin(); m != MemberEnd(); ++m) - m->~Member(); - data_.o.size = 0; - } - - //! Remove a member in object by its name. - /*! \param name Name of member to be removed. - \return Whether the member existed. - \note This function may reorder the object members. Use \ref - EraseMember(ConstMemberIterator) if you need to preserve the - relative order of the remaining members. - \note Linear time complexity. - */ - bool RemoveMember(const Ch* name) { - GenericValue n(StringRef(name)); - return RemoveMember(n); - } - -#if CEREAL_RAPIDJSON_HAS_STDSTRING - bool RemoveMember(const std::basic_string& name) { return RemoveMember(GenericValue(StringRef(name))); } -#endif - - template - bool RemoveMember(const GenericValue& name) { - MemberIterator m = FindMember(name); - if (m != MemberEnd()) { - RemoveMember(m); - return true; - } - else - return false; - } - - //! Remove a member in object by iterator. - /*! \param m member iterator (obtained by FindMember() or MemberBegin()). - \return the new iterator after removal. - \note This function may reorder the object members. Use \ref - EraseMember(ConstMemberIterator) if you need to preserve the - relative order of the remaining members. - \note Constant time complexity. - */ - MemberIterator RemoveMember(MemberIterator m) { - CEREAL_RAPIDJSON_ASSERT(IsObject()); - CEREAL_RAPIDJSON_ASSERT(data_.o.size > 0); - CEREAL_RAPIDJSON_ASSERT(GetMembersPointer() != 0); - CEREAL_RAPIDJSON_ASSERT(m >= MemberBegin() && m < MemberEnd()); - - MemberIterator last(GetMembersPointer() + (data_.o.size - 1)); - if (data_.o.size > 1 && m != last) - *m = *last; // Move the last one to this place - else - m->~Member(); // Only one left, just destroy - --data_.o.size; - return m; - } - - //! Remove a member from an object by iterator. - /*! \param pos iterator to the member to remove - \pre IsObject() == true && \ref MemberBegin() <= \c pos < \ref MemberEnd() - \return Iterator following the removed element. - If the iterator \c pos refers to the last element, the \ref MemberEnd() iterator is returned. - \note This function preserves the relative order of the remaining object - members. If you do not need this, use the more efficient \ref RemoveMember(MemberIterator). - \note Linear time complexity. - */ - MemberIterator EraseMember(ConstMemberIterator pos) { - return EraseMember(pos, pos +1); - } - - //! Remove members in the range [first, last) from an object. - /*! \param first iterator to the first member to remove - \param last iterator following the last member to remove - \pre IsObject() == true && \ref MemberBegin() <= \c first <= \c last <= \ref MemberEnd() - \return Iterator following the last removed element. - \note This function preserves the relative order of the remaining object - members. - \note Linear time complexity. - */ - MemberIterator EraseMember(ConstMemberIterator first, ConstMemberIterator last) { - CEREAL_RAPIDJSON_ASSERT(IsObject()); - CEREAL_RAPIDJSON_ASSERT(data_.o.size > 0); - CEREAL_RAPIDJSON_ASSERT(GetMembersPointer() != 0); - CEREAL_RAPIDJSON_ASSERT(first >= MemberBegin()); - CEREAL_RAPIDJSON_ASSERT(first <= last); - CEREAL_RAPIDJSON_ASSERT(last <= MemberEnd()); - - MemberIterator pos = MemberBegin() + (first - MemberBegin()); - for (MemberIterator itr = pos; itr != last; ++itr) - itr->~Member(); - std::memmove(static_cast(&*pos), &*last, static_cast(MemberEnd() - last) * sizeof(Member)); - data_.o.size -= static_cast(last - first); - return pos; - } - - //! Erase a member in object by its name. - /*! \param name Name of member to be removed. - \return Whether the member existed. - \note Linear time complexity. - */ - bool EraseMember(const Ch* name) { - GenericValue n(StringRef(name)); - return EraseMember(n); - } - -#if CEREAL_RAPIDJSON_HAS_STDSTRING - bool EraseMember(const std::basic_string& name) { return EraseMember(GenericValue(StringRef(name))); } -#endif - - template - bool EraseMember(const GenericValue& name) { - MemberIterator m = FindMember(name); - if (m != MemberEnd()) { - EraseMember(m); - return true; - } - else - return false; - } - - Object GetObject() { CEREAL_RAPIDJSON_ASSERT(IsObject()); return Object(*this); } - ConstObject GetObject() const { CEREAL_RAPIDJSON_ASSERT(IsObject()); return ConstObject(*this); } - - //@} - - //!@name Array - //@{ - - //! Set this value as an empty array. - /*! \post IsArray == true */ - GenericValue& SetArray() { this->~GenericValue(); new (this) GenericValue(kArrayType); return *this; } - - //! Get the number of elements in array. - SizeType Size() const { CEREAL_RAPIDJSON_ASSERT(IsArray()); return data_.a.size; } - - //! Get the capacity of array. - SizeType Capacity() const { CEREAL_RAPIDJSON_ASSERT(IsArray()); return data_.a.capacity; } - - //! Check whether the array is empty. - bool Empty() const { CEREAL_RAPIDJSON_ASSERT(IsArray()); return data_.a.size == 0; } - - //! Remove all elements in the array. - /*! This function do not deallocate memory in the array, i.e. the capacity is unchanged. - \note Linear time complexity. - */ - void Clear() { - CEREAL_RAPIDJSON_ASSERT(IsArray()); - GenericValue* e = GetElementsPointer(); - for (GenericValue* v = e; v != e + data_.a.size; ++v) - v->~GenericValue(); - data_.a.size = 0; - } - - //! Get an element from array by index. - /*! \pre IsArray() == true - \param index Zero-based index of element. - \see operator[](T*) - */ - GenericValue& operator[](SizeType index) { - CEREAL_RAPIDJSON_ASSERT(IsArray()); - CEREAL_RAPIDJSON_ASSERT(index < data_.a.size); - return GetElementsPointer()[index]; - } - const GenericValue& operator[](SizeType index) const { return const_cast(*this)[index]; } - - //! Element iterator - /*! \pre IsArray() == true */ - ValueIterator Begin() { CEREAL_RAPIDJSON_ASSERT(IsArray()); return GetElementsPointer(); } - //! \em Past-the-end element iterator - /*! \pre IsArray() == true */ - ValueIterator End() { CEREAL_RAPIDJSON_ASSERT(IsArray()); return GetElementsPointer() + data_.a.size; } - //! Constant element iterator - /*! \pre IsArray() == true */ - ConstValueIterator Begin() const { return const_cast(*this).Begin(); } - //! Constant \em past-the-end element iterator - /*! \pre IsArray() == true */ - ConstValueIterator End() const { return const_cast(*this).End(); } - - //! Request the array to have enough capacity to store elements. - /*! \param newCapacity The capacity that the array at least need to have. - \param allocator Allocator for reallocating memory. It must be the same one as used before. Commonly use GenericDocument::GetAllocator(). - \return The value itself for fluent API. - \note Linear time complexity. - */ - GenericValue& Reserve(SizeType newCapacity, Allocator &allocator) { - CEREAL_RAPIDJSON_ASSERT(IsArray()); - if (newCapacity > data_.a.capacity) { - SetElementsPointer(reinterpret_cast(allocator.Realloc(GetElementsPointer(), data_.a.capacity * sizeof(GenericValue), newCapacity * sizeof(GenericValue)))); - data_.a.capacity = newCapacity; - } - return *this; - } - - //! Append a GenericValue at the end of the array. - /*! \param value Value to be appended. - \param allocator Allocator for reallocating memory. It must be the same one as used before. Commonly use GenericDocument::GetAllocator(). - \pre IsArray() == true - \post value.IsNull() == true - \return The value itself for fluent API. - \note The ownership of \c value will be transferred to this array on success. - \note If the number of elements to be appended is known, calls Reserve() once first may be more efficient. - \note Amortized constant time complexity. - */ - GenericValue& PushBack(GenericValue& value, Allocator& allocator) { - CEREAL_RAPIDJSON_ASSERT(IsArray()); - if (data_.a.size >= data_.a.capacity) - Reserve(data_.a.capacity == 0 ? kDefaultArrayCapacity : (data_.a.capacity + (data_.a.capacity + 1) / 2), allocator); - GetElementsPointer()[data_.a.size++].RawAssign(value); - return *this; - } - -#if CEREAL_RAPIDJSON_HAS_CXX11_RVALUE_REFS - GenericValue& PushBack(GenericValue&& value, Allocator& allocator) { - return PushBack(value, allocator); - } -#endif // CEREAL_RAPIDJSON_HAS_CXX11_RVALUE_REFS - - //! Append a constant string reference at the end of the array. - /*! \param value Constant string reference to be appended. - \param allocator Allocator for reallocating memory. It must be the same one used previously. Commonly use GenericDocument::GetAllocator(). - \pre IsArray() == true - \return The value itself for fluent API. - \note If the number of elements to be appended is known, calls Reserve() once first may be more efficient. - \note Amortized constant time complexity. - \see GenericStringRef - */ - GenericValue& PushBack(StringRefType value, Allocator& allocator) { - return (*this).template PushBack(value, allocator); - } - - //! Append a primitive value at the end of the array. - /*! \tparam T Either \ref Type, \c int, \c unsigned, \c int64_t, \c uint64_t - \param value Value of primitive type T to be appended. - \param allocator Allocator for reallocating memory. It must be the same one as used before. Commonly use GenericDocument::GetAllocator(). - \pre IsArray() == true - \return The value itself for fluent API. - \note If the number of elements to be appended is known, calls Reserve() once first may be more efficient. - - \note The source type \c T explicitly disallows all pointer types, - especially (\c const) \ref Ch*. This helps avoiding implicitly - referencing character strings with insufficient lifetime, use - \ref PushBack(GenericValue&, Allocator&) or \ref - PushBack(StringRefType, Allocator&). - All other pointer types would implicitly convert to \c bool, - use an explicit cast instead, if needed. - \note Amortized constant time complexity. - */ - template - CEREAL_RAPIDJSON_DISABLEIF_RETURN((internal::OrExpr, internal::IsGenericValue >), (GenericValue&)) - PushBack(T value, Allocator& allocator) { - GenericValue v(value); - return PushBack(v, allocator); - } - - //! Remove the last element in the array. - /*! - \note Constant time complexity. - */ - GenericValue& PopBack() { - CEREAL_RAPIDJSON_ASSERT(IsArray()); - CEREAL_RAPIDJSON_ASSERT(!Empty()); - GetElementsPointer()[--data_.a.size].~GenericValue(); - return *this; - } - - //! Remove an element of array by iterator. - /*! - \param pos iterator to the element to remove - \pre IsArray() == true && \ref Begin() <= \c pos < \ref End() - \return Iterator following the removed element. If the iterator pos refers to the last element, the End() iterator is returned. - \note Linear time complexity. - */ - ValueIterator Erase(ConstValueIterator pos) { - return Erase(pos, pos + 1); - } - - //! Remove elements in the range [first, last) of the array. - /*! - \param first iterator to the first element to remove - \param last iterator following the last element to remove - \pre IsArray() == true && \ref Begin() <= \c first <= \c last <= \ref End() - \return Iterator following the last removed element. - \note Linear time complexity. - */ - ValueIterator Erase(ConstValueIterator first, ConstValueIterator last) { - CEREAL_RAPIDJSON_ASSERT(IsArray()); - CEREAL_RAPIDJSON_ASSERT(data_.a.size > 0); - CEREAL_RAPIDJSON_ASSERT(GetElementsPointer() != 0); - CEREAL_RAPIDJSON_ASSERT(first >= Begin()); - CEREAL_RAPIDJSON_ASSERT(first <= last); - CEREAL_RAPIDJSON_ASSERT(last <= End()); - ValueIterator pos = Begin() + (first - Begin()); - for (ValueIterator itr = pos; itr != last; ++itr) - itr->~GenericValue(); - std::memmove(static_cast(pos), last, static_cast(End() - last) * sizeof(GenericValue)); - data_.a.size -= static_cast(last - first); - return pos; - } - - Array GetArray() { CEREAL_RAPIDJSON_ASSERT(IsArray()); return Array(*this); } - ConstArray GetArray() const { CEREAL_RAPIDJSON_ASSERT(IsArray()); return ConstArray(*this); } - - //@} - - //!@name Number - //@{ - - int GetInt() const { CEREAL_RAPIDJSON_ASSERT(data_.f.flags & kIntFlag); return data_.n.i.i; } - unsigned GetUint() const { CEREAL_RAPIDJSON_ASSERT(data_.f.flags & kUintFlag); return data_.n.u.u; } - int64_t GetInt64() const { CEREAL_RAPIDJSON_ASSERT(data_.f.flags & kInt64Flag); return data_.n.i64; } - uint64_t GetUint64() const { CEREAL_RAPIDJSON_ASSERT(data_.f.flags & kUint64Flag); return data_.n.u64; } - - //! Get the value as double type. - /*! \note If the value is 64-bit integer type, it may lose precision. Use \c IsLosslessDouble() to check whether the converison is lossless. - */ - double GetDouble() const { - CEREAL_RAPIDJSON_ASSERT(IsNumber()); - if ((data_.f.flags & kDoubleFlag) != 0) return data_.n.d; // exact type, no conversion. - if ((data_.f.flags & kIntFlag) != 0) return data_.n.i.i; // int -> double - if ((data_.f.flags & kUintFlag) != 0) return data_.n.u.u; // unsigned -> double - if ((data_.f.flags & kInt64Flag) != 0) return static_cast(data_.n.i64); // int64_t -> double (may lose precision) - CEREAL_RAPIDJSON_ASSERT((data_.f.flags & kUint64Flag) != 0); return static_cast(data_.n.u64); // uint64_t -> double (may lose precision) - } - - //! Get the value as float type. - /*! \note If the value is 64-bit integer type, it may lose precision. Use \c IsLosslessFloat() to check whether the converison is lossless. - */ - float GetFloat() const { - return static_cast(GetDouble()); - } - - GenericValue& SetInt(int i) { this->~GenericValue(); new (this) GenericValue(i); return *this; } - GenericValue& SetUint(unsigned u) { this->~GenericValue(); new (this) GenericValue(u); return *this; } - GenericValue& SetInt64(int64_t i64) { this->~GenericValue(); new (this) GenericValue(i64); return *this; } - GenericValue& SetUint64(uint64_t u64) { this->~GenericValue(); new (this) GenericValue(u64); return *this; } - GenericValue& SetDouble(double d) { this->~GenericValue(); new (this) GenericValue(d); return *this; } - GenericValue& SetFloat(float f) { this->~GenericValue(); new (this) GenericValue(static_cast(f)); return *this; } - - //@} - - //!@name String - //@{ - - const Ch* GetString() const { CEREAL_RAPIDJSON_ASSERT(IsString()); return (data_.f.flags & kInlineStrFlag) ? data_.ss.str : GetStringPointer(); } - - //! Get the length of string. - /*! Since rapidjson permits "\\u0000" in the json string, strlen(v.GetString()) may not equal to v.GetStringLength(). - */ - SizeType GetStringLength() const { CEREAL_RAPIDJSON_ASSERT(IsString()); return ((data_.f.flags & kInlineStrFlag) ? (data_.ss.GetLength()) : data_.s.length); } - - //! Set this value as a string without copying source string. - /*! This version has better performance with supplied length, and also support string containing null character. - \param s source string pointer. - \param length The length of source string, excluding the trailing null terminator. - \return The value itself for fluent API. - \post IsString() == true && GetString() == s && GetStringLength() == length - \see SetString(StringRefType) - */ - GenericValue& SetString(const Ch* s, SizeType length) { return SetString(StringRef(s, length)); } - - //! Set this value as a string without copying source string. - /*! \param s source string reference - \return The value itself for fluent API. - \post IsString() == true && GetString() == s && GetStringLength() == s.length - */ - GenericValue& SetString(StringRefType s) { this->~GenericValue(); SetStringRaw(s); return *this; } - - //! Set this value as a string by copying from source string. - /*! This version has better performance with supplied length, and also support string containing null character. - \param s source string. - \param length The length of source string, excluding the trailing null terminator. - \param allocator Allocator for allocating copied buffer. Commonly use GenericDocument::GetAllocator(). - \return The value itself for fluent API. - \post IsString() == true && GetString() != s && strcmp(GetString(),s) == 0 && GetStringLength() == length - */ - GenericValue& SetString(const Ch* s, SizeType length, Allocator& allocator) { return SetString(StringRef(s, length), allocator); } - - //! Set this value as a string by copying from source string. - /*! \param s source string. - \param allocator Allocator for allocating copied buffer. Commonly use GenericDocument::GetAllocator(). - \return The value itself for fluent API. - \post IsString() == true && GetString() != s && strcmp(GetString(),s) == 0 && GetStringLength() == length - */ - GenericValue& SetString(const Ch* s, Allocator& allocator) { return SetString(StringRef(s), allocator); } - - //! Set this value as a string by copying from source string. - /*! \param s source string reference - \param allocator Allocator for allocating copied buffer. Commonly use GenericDocument::GetAllocator(). - \return The value itself for fluent API. - \post IsString() == true && GetString() != s.s && strcmp(GetString(),s) == 0 && GetStringLength() == length - */ - GenericValue& SetString(StringRefType s, Allocator& allocator) { this->~GenericValue(); SetStringRaw(s, allocator); return *this; } - -#if CEREAL_RAPIDJSON_HAS_STDSTRING - //! Set this value as a string by copying from source string. - /*! \param s source string. - \param allocator Allocator for allocating copied buffer. Commonly use GenericDocument::GetAllocator(). - \return The value itself for fluent API. - \post IsString() == true && GetString() != s.data() && strcmp(GetString(),s.data() == 0 && GetStringLength() == s.size() - \note Requires the definition of the preprocessor symbol \ref CEREAL_RAPIDJSON_HAS_STDSTRING. - */ - GenericValue& SetString(const std::basic_string& s, Allocator& allocator) { return SetString(StringRef(s), allocator); } -#endif - - //@} - - //!@name Array - //@{ - - //! Templated version for checking whether this value is type T. - /*! - \tparam T Either \c bool, \c int, \c unsigned, \c int64_t, \c uint64_t, \c double, \c float, \c const \c char*, \c std::basic_string - */ - template - bool Is() const { return internal::TypeHelper::Is(*this); } - - template - T Get() const { return internal::TypeHelper::Get(*this); } - - template - T Get() { return internal::TypeHelper::Get(*this); } - - template - ValueType& Set(const T& data) { return internal::TypeHelper::Set(*this, data); } - - template - ValueType& Set(const T& data, AllocatorType& allocator) { return internal::TypeHelper::Set(*this, data, allocator); } - - //@} - - //! Generate events of this value to a Handler. - /*! This function adopts the GoF visitor pattern. - Typical usage is to output this JSON value as JSON text via Writer, which is a Handler. - It can also be used to deep clone this value via GenericDocument, which is also a Handler. - \tparam Handler type of handler. - \param handler An object implementing concept Handler. - */ - template - bool Accept(Handler& handler) const { - switch(GetType()) { - case kNullType: return handler.Null(); - case kFalseType: return handler.Bool(false); - case kTrueType: return handler.Bool(true); - - case kObjectType: - if (CEREAL_RAPIDJSON_UNLIKELY(!handler.StartObject())) - return false; - for (ConstMemberIterator m = MemberBegin(); m != MemberEnd(); ++m) { - CEREAL_RAPIDJSON_ASSERT(m->name.IsString()); // User may change the type of name by MemberIterator. - if (CEREAL_RAPIDJSON_UNLIKELY(!handler.Key(m->name.GetString(), m->name.GetStringLength(), (m->name.data_.f.flags & kCopyFlag) != 0))) - return false; - if (CEREAL_RAPIDJSON_UNLIKELY(!m->value.Accept(handler))) - return false; - } - return handler.EndObject(data_.o.size); - - case kArrayType: - if (CEREAL_RAPIDJSON_UNLIKELY(!handler.StartArray())) - return false; - for (const GenericValue* v = Begin(); v != End(); ++v) - if (CEREAL_RAPIDJSON_UNLIKELY(!v->Accept(handler))) - return false; - return handler.EndArray(data_.a.size); - - case kStringType: - return handler.String(GetString(), GetStringLength(), (data_.f.flags & kCopyFlag) != 0); - - default: - CEREAL_RAPIDJSON_ASSERT(GetType() == kNumberType); - if (IsDouble()) return handler.Double(data_.n.d); - else if (IsInt()) return handler.Int(data_.n.i.i); - else if (IsUint()) return handler.Uint(data_.n.u.u); - else if (IsInt64()) return handler.Int64(data_.n.i64); - else return handler.Uint64(data_.n.u64); - } - } - -private: - template friend class GenericValue; - template friend class GenericDocument; - - enum { - kBoolFlag = 0x0008, - kNumberFlag = 0x0010, - kIntFlag = 0x0020, - kUintFlag = 0x0040, - kInt64Flag = 0x0080, - kUint64Flag = 0x0100, - kDoubleFlag = 0x0200, - kStringFlag = 0x0400, - kCopyFlag = 0x0800, - kInlineStrFlag = 0x1000, - - // Initial flags of different types. - kNullFlag = kNullType, - kTrueFlag = kTrueType | kBoolFlag, - kFalseFlag = kFalseType | kBoolFlag, - kNumberIntFlag = kNumberType | kNumberFlag | kIntFlag | kInt64Flag, - kNumberUintFlag = kNumberType | kNumberFlag | kUintFlag | kUint64Flag | kInt64Flag, - kNumberInt64Flag = kNumberType | kNumberFlag | kInt64Flag, - kNumberUint64Flag = kNumberType | kNumberFlag | kUint64Flag, - kNumberDoubleFlag = kNumberType | kNumberFlag | kDoubleFlag, - kNumberAnyFlag = kNumberType | kNumberFlag | kIntFlag | kInt64Flag | kUintFlag | kUint64Flag | kDoubleFlag, - kConstStringFlag = kStringType | kStringFlag, - kCopyStringFlag = kStringType | kStringFlag | kCopyFlag, - kShortStringFlag = kStringType | kStringFlag | kCopyFlag | kInlineStrFlag, - kObjectFlag = kObjectType, - kArrayFlag = kArrayType, - - kTypeMask = 0x07 - }; - - static const SizeType kDefaultArrayCapacity = 16; - static const SizeType kDefaultObjectCapacity = 16; - - struct Flag { -#if CEREAL_RAPIDJSON_48BITPOINTER_OPTIMIZATION - char payload[sizeof(SizeType) * 2 + 6]; // 2 x SizeType + lower 48-bit pointer -#elif CEREAL_RAPIDJSON_64BIT - char payload[sizeof(SizeType) * 2 + sizeof(void*) + 6]; // 6 padding bytes -#else - char payload[sizeof(SizeType) * 2 + sizeof(void*) + 2]; // 2 padding bytes -#endif - uint16_t flags; - }; - - struct String { - SizeType length; - SizeType hashcode; //!< reserved - const Ch* str; - }; // 12 bytes in 32-bit mode, 16 bytes in 64-bit mode - - // implementation detail: ShortString can represent zero-terminated strings up to MaxSize chars - // (excluding the terminating zero) and store a value to determine the length of the contained - // string in the last character str[LenPos] by storing "MaxSize - length" there. If the string - // to store has the maximal length of MaxSize then str[LenPos] will be 0 and therefore act as - // the string terminator as well. For getting the string length back from that value just use - // "MaxSize - str[LenPos]". - // This allows to store 13-chars strings in 32-bit mode, 21-chars strings in 64-bit mode, - // 13-chars strings for CEREAL_RAPIDJSON_48BITPOINTER_OPTIMIZATION=1 inline (for `UTF8`-encoded strings). - struct ShortString { - enum { MaxChars = sizeof(static_cast(0)->payload) / sizeof(Ch), MaxSize = MaxChars - 1, LenPos = MaxSize }; - Ch str[MaxChars]; - - inline static bool Usable(SizeType len) { return (MaxSize >= len); } - inline void SetLength(SizeType len) { str[LenPos] = static_cast(MaxSize - len); } - inline SizeType GetLength() const { return static_cast(MaxSize - str[LenPos]); } - }; // at most as many bytes as "String" above => 12 bytes in 32-bit mode, 16 bytes in 64-bit mode - - // By using proper binary layout, retrieval of different integer types do not need conversions. - union Number { -#if CEREAL_RAPIDJSON_ENDIAN == CEREAL_RAPIDJSON_LITTLEENDIAN - struct I { - int i; - char padding[4]; - }i; - struct U { - unsigned u; - char padding2[4]; - }u; -#else - struct I { - char padding[4]; - int i; - }i; - struct U { - char padding2[4]; - unsigned u; - }u; -#endif - int64_t i64; - uint64_t u64; - double d; - }; // 8 bytes - - struct ObjectData { - SizeType size; - SizeType capacity; - Member* members; - }; // 12 bytes in 32-bit mode, 16 bytes in 64-bit mode - - struct ArrayData { - SizeType size; - SizeType capacity; - GenericValue* elements; - }; // 12 bytes in 32-bit mode, 16 bytes in 64-bit mode - - union Data { - String s; - ShortString ss; - Number n; - ObjectData o; - ArrayData a; - Flag f; - }; // 16 bytes in 32-bit mode, 24 bytes in 64-bit mode, 16 bytes in 64-bit with CEREAL_RAPIDJSON_48BITPOINTER_OPTIMIZATION - - CEREAL_RAPIDJSON_FORCEINLINE const Ch* GetStringPointer() const { return CEREAL_RAPIDJSON_GETPOINTER(Ch, data_.s.str); } - CEREAL_RAPIDJSON_FORCEINLINE const Ch* SetStringPointer(const Ch* str) { return CEREAL_RAPIDJSON_SETPOINTER(Ch, data_.s.str, str); } - CEREAL_RAPIDJSON_FORCEINLINE GenericValue* GetElementsPointer() const { return CEREAL_RAPIDJSON_GETPOINTER(GenericValue, data_.a.elements); } - CEREAL_RAPIDJSON_FORCEINLINE GenericValue* SetElementsPointer(GenericValue* elements) { return CEREAL_RAPIDJSON_SETPOINTER(GenericValue, data_.a.elements, elements); } - CEREAL_RAPIDJSON_FORCEINLINE Member* GetMembersPointer() const { return CEREAL_RAPIDJSON_GETPOINTER(Member, data_.o.members); } - CEREAL_RAPIDJSON_FORCEINLINE Member* SetMembersPointer(Member* members) { return CEREAL_RAPIDJSON_SETPOINTER(Member, data_.o.members, members); } - - // Initialize this value as array with initial data, without calling destructor. - void SetArrayRaw(GenericValue* values, SizeType count, Allocator& allocator) { - data_.f.flags = kArrayFlag; - if (count) { - GenericValue* e = static_cast(allocator.Malloc(count * sizeof(GenericValue))); - SetElementsPointer(e); - std::memcpy(static_cast(e), values, count * sizeof(GenericValue)); - } - else - SetElementsPointer(0); - data_.a.size = data_.a.capacity = count; - } - - //! Initialize this value as object with initial data, without calling destructor. - void SetObjectRaw(Member* members, SizeType count, Allocator& allocator) { - data_.f.flags = kObjectFlag; - if (count) { - Member* m = static_cast(allocator.Malloc(count * sizeof(Member))); - SetMembersPointer(m); - std::memcpy(static_cast(m), members, count * sizeof(Member)); - } - else - SetMembersPointer(0); - data_.o.size = data_.o.capacity = count; - } - - //! Initialize this value as constant string, without calling destructor. - void SetStringRaw(StringRefType s) CEREAL_RAPIDJSON_NOEXCEPT { - data_.f.flags = kConstStringFlag; - SetStringPointer(s); - data_.s.length = s.length; - } - - //! Initialize this value as copy string with initial data, without calling destructor. - void SetStringRaw(StringRefType s, Allocator& allocator) { - Ch* str = 0; - if (ShortString::Usable(s.length)) { - data_.f.flags = kShortStringFlag; - data_.ss.SetLength(s.length); - str = data_.ss.str; - } else { - data_.f.flags = kCopyStringFlag; - data_.s.length = s.length; - str = static_cast(allocator.Malloc((s.length + 1) * sizeof(Ch))); - SetStringPointer(str); - } - std::memcpy(str, s, s.length * sizeof(Ch)); - str[s.length] = '\0'; - } - - //! Assignment without calling destructor - void RawAssign(GenericValue& rhs) CEREAL_RAPIDJSON_NOEXCEPT { - data_ = rhs.data_; - // data_.f.flags = rhs.data_.f.flags; - rhs.data_.f.flags = kNullFlag; - } - - template - bool StringEqual(const GenericValue& rhs) const { - CEREAL_RAPIDJSON_ASSERT(IsString()); - CEREAL_RAPIDJSON_ASSERT(rhs.IsString()); - - const SizeType len1 = GetStringLength(); - const SizeType len2 = rhs.GetStringLength(); - if(len1 != len2) { return false; } - - const Ch* const str1 = GetString(); - const Ch* const str2 = rhs.GetString(); - if(str1 == str2) { return true; } // fast path for constant string - - return (std::memcmp(str1, str2, sizeof(Ch) * len1) == 0); - } - - Data data_; -}; - -//! GenericValue with UTF8 encoding -typedef GenericValue > Value; - -/////////////////////////////////////////////////////////////////////////////// -// GenericDocument - -//! A document for parsing JSON text as DOM. -/*! - \note implements Handler concept - \tparam Encoding Encoding for both parsing and string storage. - \tparam Allocator Allocator for allocating memory for the DOM - \tparam StackAllocator Allocator for allocating memory for stack during parsing. - \warning Although GenericDocument inherits from GenericValue, the API does \b not provide any virtual functions, especially no virtual destructor. To avoid memory leaks, do not \c delete a GenericDocument object via a pointer to a GenericValue. -*/ -template , typename StackAllocator = CrtAllocator> -class GenericDocument : public GenericValue { -public: - typedef typename Encoding::Ch Ch; //!< Character type derived from Encoding. - typedef GenericValue ValueType; //!< Value type of the document. - typedef Allocator AllocatorType; //!< Allocator type from template parameter. - - //! Constructor - /*! Creates an empty document of specified type. - \param type Mandatory type of object to create. - \param allocator Optional allocator for allocating memory. - \param stackCapacity Optional initial capacity of stack in bytes. - \param stackAllocator Optional allocator for allocating memory for stack. - */ - explicit GenericDocument(Type type, Allocator* allocator = 0, size_t stackCapacity = kDefaultStackCapacity, StackAllocator* stackAllocator = 0) : - GenericValue(type), allocator_(allocator), ownAllocator_(0), stack_(stackAllocator, stackCapacity), parseResult_() - { - if (!allocator_) - ownAllocator_ = allocator_ = CEREAL_RAPIDJSON_NEW(Allocator)(); - } - - //! Constructor - /*! Creates an empty document which type is Null. - \param allocator Optional allocator for allocating memory. - \param stackCapacity Optional initial capacity of stack in bytes. - \param stackAllocator Optional allocator for allocating memory for stack. - */ - GenericDocument(Allocator* allocator = 0, size_t stackCapacity = kDefaultStackCapacity, StackAllocator* stackAllocator = 0) : - allocator_(allocator), ownAllocator_(0), stack_(stackAllocator, stackCapacity), parseResult_() - { - if (!allocator_) - ownAllocator_ = allocator_ = CEREAL_RAPIDJSON_NEW(Allocator)(); - } - -#if CEREAL_RAPIDJSON_HAS_CXX11_RVALUE_REFS - //! Move constructor in C++11 - GenericDocument(GenericDocument&& rhs) CEREAL_RAPIDJSON_NOEXCEPT - : ValueType(std::forward(rhs)), // explicit cast to avoid prohibited move from Document - allocator_(rhs.allocator_), - ownAllocator_(rhs.ownAllocator_), - stack_(std::move(rhs.stack_)), - parseResult_(rhs.parseResult_) - { - rhs.allocator_ = 0; - rhs.ownAllocator_ = 0; - rhs.parseResult_ = ParseResult(); - } -#endif - - ~GenericDocument() { - Destroy(); - } - -#if CEREAL_RAPIDJSON_HAS_CXX11_RVALUE_REFS - //! Move assignment in C++11 - GenericDocument& operator=(GenericDocument&& rhs) CEREAL_RAPIDJSON_NOEXCEPT - { - // The cast to ValueType is necessary here, because otherwise it would - // attempt to call GenericValue's templated assignment operator. - ValueType::operator=(std::forward(rhs)); - - // Calling the destructor here would prematurely call stack_'s destructor - Destroy(); - - allocator_ = rhs.allocator_; - ownAllocator_ = rhs.ownAllocator_; - stack_ = std::move(rhs.stack_); - parseResult_ = rhs.parseResult_; - - rhs.allocator_ = 0; - rhs.ownAllocator_ = 0; - rhs.parseResult_ = ParseResult(); - - return *this; - } -#endif - - //! Exchange the contents of this document with those of another. - /*! - \param rhs Another document. - \note Constant complexity. - \see GenericValue::Swap - */ - GenericDocument& Swap(GenericDocument& rhs) CEREAL_RAPIDJSON_NOEXCEPT { - ValueType::Swap(rhs); - stack_.Swap(rhs.stack_); - internal::Swap(allocator_, rhs.allocator_); - internal::Swap(ownAllocator_, rhs.ownAllocator_); - internal::Swap(parseResult_, rhs.parseResult_); - return *this; - } - - // Allow Swap with ValueType. - // Refer to Effective C++ 3rd Edition/Item 33: Avoid hiding inherited names. - using ValueType::Swap; - - //! free-standing swap function helper - /*! - Helper function to enable support for common swap implementation pattern based on \c std::swap: - \code - void swap(MyClass& a, MyClass& b) { - using std::swap; - swap(a.doc, b.doc); - // ... - } - \endcode - \see Swap() - */ - friend inline void swap(GenericDocument& a, GenericDocument& b) CEREAL_RAPIDJSON_NOEXCEPT { a.Swap(b); } - - //! Populate this document by a generator which produces SAX events. - /*! \tparam Generator A functor with bool f(Handler) prototype. - \param g Generator functor which sends SAX events to the parameter. - \return The document itself for fluent API. - */ - template - GenericDocument& Populate(Generator& g) { - ClearStackOnExit scope(*this); - if (g(*this)) { - CEREAL_RAPIDJSON_ASSERT(stack_.GetSize() == sizeof(ValueType)); // Got one and only one root object - ValueType::operator=(*stack_.template Pop(1));// Move value from stack to document - } - return *this; - } - - //!@name Parse from stream - //!@{ - - //! Parse JSON text from an input stream (with Encoding conversion) - /*! \tparam parseFlags Combination of \ref ParseFlag. - \tparam SourceEncoding Encoding of input stream - \tparam InputStream Type of input stream, implementing Stream concept - \param is Input stream to be parsed. - \return The document itself for fluent API. - */ - template - GenericDocument& ParseStream(InputStream& is) { - GenericReader reader( - stack_.HasAllocator() ? &stack_.GetAllocator() : 0); - ClearStackOnExit scope(*this); - parseResult_ = reader.template Parse(is, *this); - if (parseResult_) { - CEREAL_RAPIDJSON_ASSERT(stack_.GetSize() == sizeof(ValueType)); // Got one and only one root object - ValueType::operator=(*stack_.template Pop(1));// Move value from stack to document - } - return *this; - } - - //! Parse JSON text from an input stream - /*! \tparam parseFlags Combination of \ref ParseFlag. - \tparam InputStream Type of input stream, implementing Stream concept - \param is Input stream to be parsed. - \return The document itself for fluent API. - */ - template - GenericDocument& ParseStream(InputStream& is) { - return ParseStream(is); - } - - //! Parse JSON text from an input stream (with \ref kParseDefaultFlags) - /*! \tparam InputStream Type of input stream, implementing Stream concept - \param is Input stream to be parsed. - \return The document itself for fluent API. - */ - template - GenericDocument& ParseStream(InputStream& is) { - return ParseStream(is); - } - //!@} - - //!@name Parse in-place from mutable string - //!@{ - - //! Parse JSON text from a mutable string - /*! \tparam parseFlags Combination of \ref ParseFlag. - \param str Mutable zero-terminated string to be parsed. - \return The document itself for fluent API. - */ - template - GenericDocument& ParseInsitu(Ch* str) { - GenericInsituStringStream s(str); - return ParseStream(s); - } - - //! Parse JSON text from a mutable string (with \ref kParseDefaultFlags) - /*! \param str Mutable zero-terminated string to be parsed. - \return The document itself for fluent API. - */ - GenericDocument& ParseInsitu(Ch* str) { - return ParseInsitu(str); - } - //!@} - - //!@name Parse from read-only string - //!@{ - - //! Parse JSON text from a read-only string (with Encoding conversion) - /*! \tparam parseFlags Combination of \ref ParseFlag (must not contain \ref kParseInsituFlag). - \tparam SourceEncoding Transcoding from input Encoding - \param str Read-only zero-terminated string to be parsed. - */ - template - GenericDocument& Parse(const typename SourceEncoding::Ch* str) { - CEREAL_RAPIDJSON_ASSERT(!(parseFlags & kParseInsituFlag)); - GenericStringStream s(str); - return ParseStream(s); - } - - //! Parse JSON text from a read-only string - /*! \tparam parseFlags Combination of \ref ParseFlag (must not contain \ref kParseInsituFlag). - \param str Read-only zero-terminated string to be parsed. - */ - template - GenericDocument& Parse(const Ch* str) { - return Parse(str); - } - - //! Parse JSON text from a read-only string (with \ref kParseDefaultFlags) - /*! \param str Read-only zero-terminated string to be parsed. - */ - GenericDocument& Parse(const Ch* str) { - return Parse(str); - } - - template - GenericDocument& Parse(const typename SourceEncoding::Ch* str, size_t length) { - CEREAL_RAPIDJSON_ASSERT(!(parseFlags & kParseInsituFlag)); - MemoryStream ms(reinterpret_cast(str), length * sizeof(typename SourceEncoding::Ch)); - EncodedInputStream is(ms); - ParseStream(is); - return *this; - } - - template - GenericDocument& Parse(const Ch* str, size_t length) { - return Parse(str, length); - } - - GenericDocument& Parse(const Ch* str, size_t length) { - return Parse(str, length); - } - -#if CEREAL_RAPIDJSON_HAS_STDSTRING - template - GenericDocument& Parse(const std::basic_string& str) { - // c_str() is constant complexity according to standard. Should be faster than Parse(const char*, size_t) - return Parse(str.c_str()); - } - - template - GenericDocument& Parse(const std::basic_string& str) { - return Parse(str.c_str()); - } - - GenericDocument& Parse(const std::basic_string& str) { - return Parse(str); - } -#endif // CEREAL_RAPIDJSON_HAS_STDSTRING - - //!@} - - //!@name Handling parse errors - //!@{ - - //! Whether a parse error has occurred in the last parsing. - bool HasParseError() const { return parseResult_.IsError(); } - - //! Get the \ref ParseErrorCode of last parsing. - ParseErrorCode GetParseError() const { return parseResult_.Code(); } - - //! Get the position of last parsing error in input, 0 otherwise. - size_t GetErrorOffset() const { return parseResult_.Offset(); } - - //! Implicit conversion to get the last parse result -#ifndef __clang // -Wdocumentation - /*! \return \ref ParseResult of the last parse operation - - \code - Document doc; - ParseResult ok = doc.Parse(json); - if (!ok) - printf( "JSON parse error: %s (%u)\n", GetParseError_En(ok.Code()), ok.Offset()); - \endcode - */ -#endif - operator ParseResult() const { return parseResult_; } - //!@} - - //! Get the allocator of this document. - Allocator& GetAllocator() { - CEREAL_RAPIDJSON_ASSERT(allocator_); - return *allocator_; - } - - //! Get the capacity of stack in bytes. - size_t GetStackCapacity() const { return stack_.GetCapacity(); } - -private: - // clear stack on any exit from ParseStream, e.g. due to exception - struct ClearStackOnExit { - explicit ClearStackOnExit(GenericDocument& d) : d_(d) {} - ~ClearStackOnExit() { d_.ClearStack(); } - private: - ClearStackOnExit(const ClearStackOnExit&); - ClearStackOnExit& operator=(const ClearStackOnExit&); - GenericDocument& d_; - }; - - // callers of the following private Handler functions - // template friend class GenericReader; // for parsing - template friend class GenericValue; // for deep copying - -public: - // Implementation of Handler - bool Null() { new (stack_.template Push()) ValueType(); return true; } - bool Bool(bool b) { new (stack_.template Push()) ValueType(b); return true; } - bool Int(int i) { new (stack_.template Push()) ValueType(i); return true; } - bool Uint(unsigned i) { new (stack_.template Push()) ValueType(i); return true; } - bool Int64(int64_t i) { new (stack_.template Push()) ValueType(i); return true; } - bool Uint64(uint64_t i) { new (stack_.template Push()) ValueType(i); return true; } - bool Double(double d) { new (stack_.template Push()) ValueType(d); return true; } - - bool RawNumber(const Ch* str, SizeType length, bool copy) { - if (copy) - new (stack_.template Push()) ValueType(str, length, GetAllocator()); - else - new (stack_.template Push()) ValueType(str, length); - return true; - } - - bool String(const Ch* str, SizeType length, bool copy) { - if (copy) - new (stack_.template Push()) ValueType(str, length, GetAllocator()); - else - new (stack_.template Push()) ValueType(str, length); - return true; - } - - bool StartObject() { new (stack_.template Push()) ValueType(kObjectType); return true; } - - bool Key(const Ch* str, SizeType length, bool copy) { return String(str, length, copy); } - - bool EndObject(SizeType memberCount) { - typename ValueType::Member* members = stack_.template Pop(memberCount); - stack_.template Top()->SetObjectRaw(members, memberCount, GetAllocator()); - return true; - } - - bool StartArray() { new (stack_.template Push()) ValueType(kArrayType); return true; } - - bool EndArray(SizeType elementCount) { - ValueType* elements = stack_.template Pop(elementCount); - stack_.template Top()->SetArrayRaw(elements, elementCount, GetAllocator()); - return true; - } - -private: - //! Prohibit copying - GenericDocument(const GenericDocument&); - //! Prohibit assignment - GenericDocument& operator=(const GenericDocument&); - - void ClearStack() { - if (Allocator::kNeedFree) - while (stack_.GetSize() > 0) // Here assumes all elements in stack array are GenericValue (Member is actually 2 GenericValue objects) - (stack_.template Pop(1))->~ValueType(); - else - stack_.Clear(); - stack_.ShrinkToFit(); - } - - void Destroy() { - CEREAL_RAPIDJSON_DELETE(ownAllocator_); - } - - static const size_t kDefaultStackCapacity = 1024; - Allocator* allocator_; - Allocator* ownAllocator_; - internal::Stack stack_; - ParseResult parseResult_; -}; - -//! GenericDocument with UTF8 encoding -typedef GenericDocument > Document; - -//! Helper class for accessing Value of array type. -/*! - Instance of this helper class is obtained by \c GenericValue::GetArray(). - In addition to all APIs for array type, it provides range-based for loop if \c CEREAL_RAPIDJSON_HAS_CXX11_RANGE_FOR=1. -*/ -template -class GenericArray { -public: - typedef GenericArray ConstArray; - typedef GenericArray Array; - typedef ValueT PlainType; - typedef typename internal::MaybeAddConst::Type ValueType; - typedef ValueType* ValueIterator; // This may be const or non-const iterator - typedef const ValueT* ConstValueIterator; - typedef typename ValueType::AllocatorType AllocatorType; - typedef typename ValueType::StringRefType StringRefType; - - template - friend class GenericValue; - - GenericArray(const GenericArray& rhs) : value_(rhs.value_) {} - GenericArray& operator=(const GenericArray& rhs) { value_ = rhs.value_; return *this; } - ~GenericArray() {} - - SizeType Size() const { return value_.Size(); } - SizeType Capacity() const { return value_.Capacity(); } - bool Empty() const { return value_.Empty(); } - void Clear() const { value_.Clear(); } - ValueType& operator[](SizeType index) const { return value_[index]; } - ValueIterator Begin() const { return value_.Begin(); } - ValueIterator End() const { return value_.End(); } - GenericArray Reserve(SizeType newCapacity, AllocatorType &allocator) const { value_.Reserve(newCapacity, allocator); return *this; } - GenericArray PushBack(ValueType& value, AllocatorType& allocator) const { value_.PushBack(value, allocator); return *this; } -#if CEREAL_RAPIDJSON_HAS_CXX11_RVALUE_REFS - GenericArray PushBack(ValueType&& value, AllocatorType& allocator) const { value_.PushBack(value, allocator); return *this; } -#endif // CEREAL_RAPIDJSON_HAS_CXX11_RVALUE_REFS - GenericArray PushBack(StringRefType value, AllocatorType& allocator) const { value_.PushBack(value, allocator); return *this; } - template CEREAL_RAPIDJSON_DISABLEIF_RETURN((internal::OrExpr, internal::IsGenericValue >), (const GenericArray&)) PushBack(T value, AllocatorType& allocator) const { value_.PushBack(value, allocator); return *this; } - GenericArray PopBack() const { value_.PopBack(); return *this; } - ValueIterator Erase(ConstValueIterator pos) const { return value_.Erase(pos); } - ValueIterator Erase(ConstValueIterator first, ConstValueIterator last) const { return value_.Erase(first, last); } - -#if CEREAL_RAPIDJSON_HAS_CXX11_RANGE_FOR - ValueIterator begin() const { return value_.Begin(); } - ValueIterator end() const { return value_.End(); } -#endif - -private: - GenericArray(); - GenericArray(ValueType& value) : value_(value) {} - ValueType& value_; -}; - -//! Helper class for accessing Value of object type. -/*! - Instance of this helper class is obtained by \c GenericValue::GetObject(). - In addition to all APIs for array type, it provides range-based for loop if \c CEREAL_RAPIDJSON_HAS_CXX11_RANGE_FOR=1. -*/ -template -class GenericObject { -public: - typedef GenericObject ConstObject; - typedef GenericObject Object; - typedef ValueT PlainType; - typedef typename internal::MaybeAddConst::Type ValueType; - typedef GenericMemberIterator MemberIterator; // This may be const or non-const iterator - typedef GenericMemberIterator ConstMemberIterator; - typedef typename ValueType::AllocatorType AllocatorType; - typedef typename ValueType::StringRefType StringRefType; - typedef typename ValueType::EncodingType EncodingType; - typedef typename ValueType::Ch Ch; - - template - friend class GenericValue; - - GenericObject(const GenericObject& rhs) : value_(rhs.value_) {} - GenericObject& operator=(const GenericObject& rhs) { value_ = rhs.value_; return *this; } - ~GenericObject() {} - - SizeType MemberCount() const { return value_.MemberCount(); } - SizeType MemberCapacity() const { return value_.MemberCapacity(); } - bool ObjectEmpty() const { return value_.ObjectEmpty(); } - template ValueType& operator[](T* name) const { return value_[name]; } - template ValueType& operator[](const GenericValue& name) const { return value_[name]; } -#if CEREAL_RAPIDJSON_HAS_STDSTRING - ValueType& operator[](const std::basic_string& name) const { return value_[name]; } -#endif - MemberIterator MemberBegin() const { return value_.MemberBegin(); } - MemberIterator MemberEnd() const { return value_.MemberEnd(); } - GenericObject MemberReserve(SizeType newCapacity, AllocatorType &allocator) const { value_.MemberReserve(newCapacity, allocator); return *this; } - bool HasMember(const Ch* name) const { return value_.HasMember(name); } -#if CEREAL_RAPIDJSON_HAS_STDSTRING - bool HasMember(const std::basic_string& name) const { return value_.HasMember(name); } -#endif - template bool HasMember(const GenericValue& name) const { return value_.HasMember(name); } - MemberIterator FindMember(const Ch* name) const { return value_.FindMember(name); } - template MemberIterator FindMember(const GenericValue& name) const { return value_.FindMember(name); } -#if CEREAL_RAPIDJSON_HAS_STDSTRING - MemberIterator FindMember(const std::basic_string& name) const { return value_.FindMember(name); } -#endif - GenericObject AddMember(ValueType& name, ValueType& value, AllocatorType& allocator) const { value_.AddMember(name, value, allocator); return *this; } - GenericObject AddMember(ValueType& name, StringRefType value, AllocatorType& allocator) const { value_.AddMember(name, value, allocator); return *this; } -#if CEREAL_RAPIDJSON_HAS_STDSTRING - GenericObject AddMember(ValueType& name, std::basic_string& value, AllocatorType& allocator) const { value_.AddMember(name, value, allocator); return *this; } -#endif - template CEREAL_RAPIDJSON_DISABLEIF_RETURN((internal::OrExpr, internal::IsGenericValue >), (ValueType&)) AddMember(ValueType& name, T value, AllocatorType& allocator) const { value_.AddMember(name, value, allocator); return *this; } -#if CEREAL_RAPIDJSON_HAS_CXX11_RVALUE_REFS - GenericObject AddMember(ValueType&& name, ValueType&& value, AllocatorType& allocator) const { value_.AddMember(name, value, allocator); return *this; } - GenericObject AddMember(ValueType&& name, ValueType& value, AllocatorType& allocator) const { value_.AddMember(name, value, allocator); return *this; } - GenericObject AddMember(ValueType& name, ValueType&& value, AllocatorType& allocator) const { value_.AddMember(name, value, allocator); return *this; } - GenericObject AddMember(StringRefType name, ValueType&& value, AllocatorType& allocator) const { value_.AddMember(name, value, allocator); return *this; } -#endif // CEREAL_RAPIDJSON_HAS_CXX11_RVALUE_REFS - GenericObject AddMember(StringRefType name, ValueType& value, AllocatorType& allocator) const { value_.AddMember(name, value, allocator); return *this; } - GenericObject AddMember(StringRefType name, StringRefType value, AllocatorType& allocator) const { value_.AddMember(name, value, allocator); return *this; } - template CEREAL_RAPIDJSON_DISABLEIF_RETURN((internal::OrExpr, internal::IsGenericValue >), (GenericObject)) AddMember(StringRefType name, T value, AllocatorType& allocator) const { value_.AddMember(name, value, allocator); return *this; } - void RemoveAllMembers() { value_.RemoveAllMembers(); } - bool RemoveMember(const Ch* name) const { return value_.RemoveMember(name); } -#if CEREAL_RAPIDJSON_HAS_STDSTRING - bool RemoveMember(const std::basic_string& name) const { return value_.RemoveMember(name); } -#endif - template bool RemoveMember(const GenericValue& name) const { return value_.RemoveMember(name); } - MemberIterator RemoveMember(MemberIterator m) const { return value_.RemoveMember(m); } - MemberIterator EraseMember(ConstMemberIterator pos) const { return value_.EraseMember(pos); } - MemberIterator EraseMember(ConstMemberIterator first, ConstMemberIterator last) const { return value_.EraseMember(first, last); } - bool EraseMember(const Ch* name) const { return value_.EraseMember(name); } -#if CEREAL_RAPIDJSON_HAS_STDSTRING - bool EraseMember(const std::basic_string& name) const { return EraseMember(ValueType(StringRef(name))); } -#endif - template bool EraseMember(const GenericValue& name) const { return value_.EraseMember(name); } - -#if CEREAL_RAPIDJSON_HAS_CXX11_RANGE_FOR - MemberIterator begin() const { return value_.MemberBegin(); } - MemberIterator end() const { return value_.MemberEnd(); } -#endif - -private: - GenericObject(); - GenericObject(ValueType& value) : value_(value) {} - ValueType& value_; -}; - -CEREAL_RAPIDJSON_NAMESPACE_END -CEREAL_RAPIDJSON_DIAG_POP - -#endif // CEREAL_RAPIDJSON_DOCUMENT_H_ diff --git a/lib/cereal-1.3.0/include/cereal/external/rapidjson/encodedstream.h b/lib/cereal-1.3.0/include/cereal/external/rapidjson/encodedstream.h deleted file mode 100644 index b04774be3..000000000 --- a/lib/cereal-1.3.0/include/cereal/external/rapidjson/encodedstream.h +++ /dev/null @@ -1,299 +0,0 @@ -// Tencent is pleased to support the open source community by making RapidJSON available. -// -// Copyright (C) 2015 THL A29 Limited, a Tencent company, and Milo Yip. All rights reserved. -// -// Licensed under the MIT License (the "License"); you may not use this file except -// in compliance with the License. You may obtain a copy of the License at -// -// http://opensource.org/licenses/MIT -// -// Unless required by applicable law or agreed to in writing, software distributed -// under the License is distributed on an "AS IS" BASIS, WITHOUT WARRANTIES OR -// CONDITIONS OF ANY KIND, either express or implied. See the License for the -// specific language governing permissions and limitations under the License. - -#ifndef CEREAL_RAPIDJSON_ENCODEDSTREAM_H_ -#define CEREAL_RAPIDJSON_ENCODEDSTREAM_H_ - -#include "stream.h" -#include "memorystream.h" - -#ifdef __GNUC__ -CEREAL_RAPIDJSON_DIAG_PUSH -CEREAL_RAPIDJSON_DIAG_OFF(effc++) -#endif - -#ifdef __clang__ -CEREAL_RAPIDJSON_DIAG_PUSH -CEREAL_RAPIDJSON_DIAG_OFF(padded) -#endif - -CEREAL_RAPIDJSON_NAMESPACE_BEGIN - -//! Input byte stream wrapper with a statically bound encoding. -/*! - \tparam Encoding The interpretation of encoding of the stream. Either UTF8, UTF16LE, UTF16BE, UTF32LE, UTF32BE. - \tparam InputByteStream Type of input byte stream. For example, FileReadStream. -*/ -template -class EncodedInputStream { - CEREAL_RAPIDJSON_STATIC_ASSERT(sizeof(typename InputByteStream::Ch) == 1); -public: - typedef typename Encoding::Ch Ch; - - EncodedInputStream(InputByteStream& is) : is_(is) { - current_ = Encoding::TakeBOM(is_); - } - - Ch Peek() const { return current_; } - Ch Take() { Ch c = current_; current_ = Encoding::Take(is_); return c; } - size_t Tell() const { return is_.Tell(); } - - // Not implemented - void Put(Ch) { CEREAL_RAPIDJSON_ASSERT(false); } - void Flush() { CEREAL_RAPIDJSON_ASSERT(false); } - Ch* PutBegin() { CEREAL_RAPIDJSON_ASSERT(false); return 0; } - size_t PutEnd(Ch*) { CEREAL_RAPIDJSON_ASSERT(false); return 0; } - -private: - EncodedInputStream(const EncodedInputStream&); - EncodedInputStream& operator=(const EncodedInputStream&); - - InputByteStream& is_; - Ch current_; -}; - -//! Specialized for UTF8 MemoryStream. -template <> -class EncodedInputStream, MemoryStream> { -public: - typedef UTF8<>::Ch Ch; - - EncodedInputStream(MemoryStream& is) : is_(is) { - if (static_cast(is_.Peek()) == 0xEFu) is_.Take(); - if (static_cast(is_.Peek()) == 0xBBu) is_.Take(); - if (static_cast(is_.Peek()) == 0xBFu) is_.Take(); - } - Ch Peek() const { return is_.Peek(); } - Ch Take() { return is_.Take(); } - size_t Tell() const { return is_.Tell(); } - - // Not implemented - void Put(Ch) {} - void Flush() {} - Ch* PutBegin() { return 0; } - size_t PutEnd(Ch*) { return 0; } - - MemoryStream& is_; - -private: - EncodedInputStream(const EncodedInputStream&); - EncodedInputStream& operator=(const EncodedInputStream&); -}; - -//! Output byte stream wrapper with statically bound encoding. -/*! - \tparam Encoding The interpretation of encoding of the stream. Either UTF8, UTF16LE, UTF16BE, UTF32LE, UTF32BE. - \tparam OutputByteStream Type of input byte stream. For example, FileWriteStream. -*/ -template -class EncodedOutputStream { - CEREAL_RAPIDJSON_STATIC_ASSERT(sizeof(typename OutputByteStream::Ch) == 1); -public: - typedef typename Encoding::Ch Ch; - - EncodedOutputStream(OutputByteStream& os, bool putBOM = true) : os_(os) { - if (putBOM) - Encoding::PutBOM(os_); - } - - void Put(Ch c) { Encoding::Put(os_, c); } - void Flush() { os_.Flush(); } - - // Not implemented - Ch Peek() const { CEREAL_RAPIDJSON_ASSERT(false); return 0;} - Ch Take() { CEREAL_RAPIDJSON_ASSERT(false); return 0;} - size_t Tell() const { CEREAL_RAPIDJSON_ASSERT(false); return 0; } - Ch* PutBegin() { CEREAL_RAPIDJSON_ASSERT(false); return 0; } - size_t PutEnd(Ch*) { CEREAL_RAPIDJSON_ASSERT(false); return 0; } - -private: - EncodedOutputStream(const EncodedOutputStream&); - EncodedOutputStream& operator=(const EncodedOutputStream&); - - OutputByteStream& os_; -}; - -#define CEREAL_RAPIDJSON_ENCODINGS_FUNC(x) UTF8::x, UTF16LE::x, UTF16BE::x, UTF32LE::x, UTF32BE::x - -//! Input stream wrapper with dynamically bound encoding and automatic encoding detection. -/*! - \tparam CharType Type of character for reading. - \tparam InputByteStream type of input byte stream to be wrapped. -*/ -template -class AutoUTFInputStream { - CEREAL_RAPIDJSON_STATIC_ASSERT(sizeof(typename InputByteStream::Ch) == 1); -public: - typedef CharType Ch; - - //! Constructor. - /*! - \param is input stream to be wrapped. - \param type UTF encoding type if it is not detected from the stream. - */ - AutoUTFInputStream(InputByteStream& is, UTFType type = kUTF8) : is_(&is), type_(type), hasBOM_(false) { - CEREAL_RAPIDJSON_ASSERT(type >= kUTF8 && type <= kUTF32BE); - DetectType(); - static const TakeFunc f[] = { CEREAL_RAPIDJSON_ENCODINGS_FUNC(Take) }; - takeFunc_ = f[type_]; - current_ = takeFunc_(*is_); - } - - UTFType GetType() const { return type_; } - bool HasBOM() const { return hasBOM_; } - - Ch Peek() const { return current_; } - Ch Take() { Ch c = current_; current_ = takeFunc_(*is_); return c; } - size_t Tell() const { return is_->Tell(); } - - // Not implemented - void Put(Ch) { CEREAL_RAPIDJSON_ASSERT(false); } - void Flush() { CEREAL_RAPIDJSON_ASSERT(false); } - Ch* PutBegin() { CEREAL_RAPIDJSON_ASSERT(false); return 0; } - size_t PutEnd(Ch*) { CEREAL_RAPIDJSON_ASSERT(false); return 0; } - -private: - AutoUTFInputStream(const AutoUTFInputStream&); - AutoUTFInputStream& operator=(const AutoUTFInputStream&); - - // Detect encoding type with BOM or RFC 4627 - void DetectType() { - // BOM (Byte Order Mark): - // 00 00 FE FF UTF-32BE - // FF FE 00 00 UTF-32LE - // FE FF UTF-16BE - // FF FE UTF-16LE - // EF BB BF UTF-8 - - const unsigned char* c = reinterpret_cast(is_->Peek4()); - if (!c) - return; - - unsigned bom = static_cast(c[0] | (c[1] << 8) | (c[2] << 16) | (c[3] << 24)); - hasBOM_ = false; - if (bom == 0xFFFE0000) { type_ = kUTF32BE; hasBOM_ = true; is_->Take(); is_->Take(); is_->Take(); is_->Take(); } - else if (bom == 0x0000FEFF) { type_ = kUTF32LE; hasBOM_ = true; is_->Take(); is_->Take(); is_->Take(); is_->Take(); } - else if ((bom & 0xFFFF) == 0xFFFE) { type_ = kUTF16BE; hasBOM_ = true; is_->Take(); is_->Take(); } - else if ((bom & 0xFFFF) == 0xFEFF) { type_ = kUTF16LE; hasBOM_ = true; is_->Take(); is_->Take(); } - else if ((bom & 0xFFFFFF) == 0xBFBBEF) { type_ = kUTF8; hasBOM_ = true; is_->Take(); is_->Take(); is_->Take(); } - - // RFC 4627: Section 3 - // "Since the first two characters of a JSON text will always be ASCII - // characters [RFC0020], it is possible to determine whether an octet - // stream is UTF-8, UTF-16 (BE or LE), or UTF-32 (BE or LE) by looking - // at the pattern of nulls in the first four octets." - // 00 00 00 xx UTF-32BE - // 00 xx 00 xx UTF-16BE - // xx 00 00 00 UTF-32LE - // xx 00 xx 00 UTF-16LE - // xx xx xx xx UTF-8 - - if (!hasBOM_) { - int pattern = (c[0] ? 1 : 0) | (c[1] ? 2 : 0) | (c[2] ? 4 : 0) | (c[3] ? 8 : 0); - switch (pattern) { - case 0x08: type_ = kUTF32BE; break; - case 0x0A: type_ = kUTF16BE; break; - case 0x01: type_ = kUTF32LE; break; - case 0x05: type_ = kUTF16LE; break; - case 0x0F: type_ = kUTF8; break; - default: break; // Use type defined by user. - } - } - - // Runtime check whether the size of character type is sufficient. It only perform checks with assertion. - if (type_ == kUTF16LE || type_ == kUTF16BE) CEREAL_RAPIDJSON_ASSERT(sizeof(Ch) >= 2); - if (type_ == kUTF32LE || type_ == kUTF32BE) CEREAL_RAPIDJSON_ASSERT(sizeof(Ch) >= 4); - } - - typedef Ch (*TakeFunc)(InputByteStream& is); - InputByteStream* is_; - UTFType type_; - Ch current_; - TakeFunc takeFunc_; - bool hasBOM_; -}; - -//! Output stream wrapper with dynamically bound encoding and automatic encoding detection. -/*! - \tparam CharType Type of character for writing. - \tparam OutputByteStream type of output byte stream to be wrapped. -*/ -template -class AutoUTFOutputStream { - CEREAL_RAPIDJSON_STATIC_ASSERT(sizeof(typename OutputByteStream::Ch) == 1); -public: - typedef CharType Ch; - - //! Constructor. - /*! - \param os output stream to be wrapped. - \param type UTF encoding type. - \param putBOM Whether to write BOM at the beginning of the stream. - */ - AutoUTFOutputStream(OutputByteStream& os, UTFType type, bool putBOM) : os_(&os), type_(type) { - CEREAL_RAPIDJSON_ASSERT(type >= kUTF8 && type <= kUTF32BE); - - // Runtime check whether the size of character type is sufficient. It only perform checks with assertion. - if (type_ == kUTF16LE || type_ == kUTF16BE) CEREAL_RAPIDJSON_ASSERT(sizeof(Ch) >= 2); - if (type_ == kUTF32LE || type_ == kUTF32BE) CEREAL_RAPIDJSON_ASSERT(sizeof(Ch) >= 4); - - static const PutFunc f[] = { CEREAL_RAPIDJSON_ENCODINGS_FUNC(Put) }; - putFunc_ = f[type_]; - - if (putBOM) - PutBOM(); - } - - UTFType GetType() const { return type_; } - - void Put(Ch c) { putFunc_(*os_, c); } - void Flush() { os_->Flush(); } - - // Not implemented - Ch Peek() const { CEREAL_RAPIDJSON_ASSERT(false); return 0;} - Ch Take() { CEREAL_RAPIDJSON_ASSERT(false); return 0;} - size_t Tell() const { CEREAL_RAPIDJSON_ASSERT(false); return 0; } - Ch* PutBegin() { CEREAL_RAPIDJSON_ASSERT(false); return 0; } - size_t PutEnd(Ch*) { CEREAL_RAPIDJSON_ASSERT(false); return 0; } - -private: - AutoUTFOutputStream(const AutoUTFOutputStream&); - AutoUTFOutputStream& operator=(const AutoUTFOutputStream&); - - void PutBOM() { - typedef void (*PutBOMFunc)(OutputByteStream&); - static const PutBOMFunc f[] = { CEREAL_RAPIDJSON_ENCODINGS_FUNC(PutBOM) }; - f[type_](*os_); - } - - typedef void (*PutFunc)(OutputByteStream&, Ch); - - OutputByteStream* os_; - UTFType type_; - PutFunc putFunc_; -}; - -#undef CEREAL_RAPIDJSON_ENCODINGS_FUNC - -CEREAL_RAPIDJSON_NAMESPACE_END - -#ifdef __clang__ -CEREAL_RAPIDJSON_DIAG_POP -#endif - -#ifdef __GNUC__ -CEREAL_RAPIDJSON_DIAG_POP -#endif - -#endif // CEREAL_RAPIDJSON_FILESTREAM_H_ diff --git a/lib/cereal-1.3.0/include/cereal/external/rapidjson/encodings.h b/lib/cereal-1.3.0/include/cereal/external/rapidjson/encodings.h deleted file mode 100644 index a1c27ecf8..000000000 --- a/lib/cereal-1.3.0/include/cereal/external/rapidjson/encodings.h +++ /dev/null @@ -1,716 +0,0 @@ -// Tencent is pleased to support the open source community by making RapidJSON available. -// -// Copyright (C) 2015 THL A29 Limited, a Tencent company, and Milo Yip. All rights reserved. -// -// Licensed under the MIT License (the "License"); you may not use this file except -// in compliance with the License. You may obtain a copy of the License at -// -// http://opensource.org/licenses/MIT -// -// Unless required by applicable law or agreed to in writing, software distributed -// under the License is distributed on an "AS IS" BASIS, WITHOUT WARRANTIES OR -// CONDITIONS OF ANY KIND, either express or implied. See the License for the -// specific language governing permissions and limitations under the License. - -#ifndef CEREAL_RAPIDJSON_ENCODINGS_H_ -#define CEREAL_RAPIDJSON_ENCODINGS_H_ - -#include "rapidjson.h" - -#if defined(_MSC_VER) && !defined(__clang__) -CEREAL_RAPIDJSON_DIAG_PUSH -CEREAL_RAPIDJSON_DIAG_OFF(4244) // conversion from 'type1' to 'type2', possible loss of data -CEREAL_RAPIDJSON_DIAG_OFF(4702) // unreachable code -#elif defined(__GNUC__) -CEREAL_RAPIDJSON_DIAG_PUSH -CEREAL_RAPIDJSON_DIAG_OFF(effc++) -CEREAL_RAPIDJSON_DIAG_OFF(overflow) -#endif - -CEREAL_RAPIDJSON_NAMESPACE_BEGIN - -/////////////////////////////////////////////////////////////////////////////// -// Encoding - -/*! \class rapidjson::Encoding - \brief Concept for encoding of Unicode characters. - -\code -concept Encoding { - typename Ch; //! Type of character. A "character" is actually a code unit in unicode's definition. - - enum { supportUnicode = 1 }; // or 0 if not supporting unicode - - //! \brief Encode a Unicode codepoint to an output stream. - //! \param os Output stream. - //! \param codepoint An unicode codepoint, ranging from 0x0 to 0x10FFFF inclusively. - template - static void Encode(OutputStream& os, unsigned codepoint); - - //! \brief Decode a Unicode codepoint from an input stream. - //! \param is Input stream. - //! \param codepoint Output of the unicode codepoint. - //! \return true if a valid codepoint can be decoded from the stream. - template - static bool Decode(InputStream& is, unsigned* codepoint); - - //! \brief Validate one Unicode codepoint from an encoded stream. - //! \param is Input stream to obtain codepoint. - //! \param os Output for copying one codepoint. - //! \return true if it is valid. - //! \note This function just validating and copying the codepoint without actually decode it. - template - static bool Validate(InputStream& is, OutputStream& os); - - // The following functions are deal with byte streams. - - //! Take a character from input byte stream, skip BOM if exist. - template - static CharType TakeBOM(InputByteStream& is); - - //! Take a character from input byte stream. - template - static Ch Take(InputByteStream& is); - - //! Put BOM to output byte stream. - template - static void PutBOM(OutputByteStream& os); - - //! Put a character to output byte stream. - template - static void Put(OutputByteStream& os, Ch c); -}; -\endcode -*/ - -/////////////////////////////////////////////////////////////////////////////// -// UTF8 - -//! UTF-8 encoding. -/*! http://en.wikipedia.org/wiki/UTF-8 - http://tools.ietf.org/html/rfc3629 - \tparam CharType Code unit for storing 8-bit UTF-8 data. Default is char. - \note implements Encoding concept -*/ -template -struct UTF8 { - typedef CharType Ch; - - enum { supportUnicode = 1 }; - - template - static void Encode(OutputStream& os, unsigned codepoint) { - if (codepoint <= 0x7F) - os.Put(static_cast(codepoint & 0xFF)); - else if (codepoint <= 0x7FF) { - os.Put(static_cast(0xC0 | ((codepoint >> 6) & 0xFF))); - os.Put(static_cast(0x80 | ((codepoint & 0x3F)))); - } - else if (codepoint <= 0xFFFF) { - os.Put(static_cast(0xE0 | ((codepoint >> 12) & 0xFF))); - os.Put(static_cast(0x80 | ((codepoint >> 6) & 0x3F))); - os.Put(static_cast(0x80 | (codepoint & 0x3F))); - } - else { - CEREAL_RAPIDJSON_ASSERT(codepoint <= 0x10FFFF); - os.Put(static_cast(0xF0 | ((codepoint >> 18) & 0xFF))); - os.Put(static_cast(0x80 | ((codepoint >> 12) & 0x3F))); - os.Put(static_cast(0x80 | ((codepoint >> 6) & 0x3F))); - os.Put(static_cast(0x80 | (codepoint & 0x3F))); - } - } - - template - static void EncodeUnsafe(OutputStream& os, unsigned codepoint) { - if (codepoint <= 0x7F) - PutUnsafe(os, static_cast(codepoint & 0xFF)); - else if (codepoint <= 0x7FF) { - PutUnsafe(os, static_cast(0xC0 | ((codepoint >> 6) & 0xFF))); - PutUnsafe(os, static_cast(0x80 | ((codepoint & 0x3F)))); - } - else if (codepoint <= 0xFFFF) { - PutUnsafe(os, static_cast(0xE0 | ((codepoint >> 12) & 0xFF))); - PutUnsafe(os, static_cast(0x80 | ((codepoint >> 6) & 0x3F))); - PutUnsafe(os, static_cast(0x80 | (codepoint & 0x3F))); - } - else { - CEREAL_RAPIDJSON_ASSERT(codepoint <= 0x10FFFF); - PutUnsafe(os, static_cast(0xF0 | ((codepoint >> 18) & 0xFF))); - PutUnsafe(os, static_cast(0x80 | ((codepoint >> 12) & 0x3F))); - PutUnsafe(os, static_cast(0x80 | ((codepoint >> 6) & 0x3F))); - PutUnsafe(os, static_cast(0x80 | (codepoint & 0x3F))); - } - } - - template - static bool Decode(InputStream& is, unsigned* codepoint) { -#define CEREAL_RAPIDJSON_COPY() c = is.Take(); *codepoint = (*codepoint << 6) | (static_cast(c) & 0x3Fu) -#define CEREAL_RAPIDJSON_TRANS(mask) result &= ((GetRange(static_cast(c)) & mask) != 0) -#define CEREAL_RAPIDJSON_TAIL() CEREAL_RAPIDJSON_COPY(); CEREAL_RAPIDJSON_TRANS(0x70) - typename InputStream::Ch c = is.Take(); - if (!(c & 0x80)) { - *codepoint = static_cast(c); - return true; - } - - unsigned char type = GetRange(static_cast(c)); - if (type >= 32) { - *codepoint = 0; - } else { - *codepoint = (0xFFu >> type) & static_cast(c); - } - bool result = true; - switch (type) { - case 2: CEREAL_RAPIDJSON_TAIL(); return result; - case 3: CEREAL_RAPIDJSON_TAIL(); CEREAL_RAPIDJSON_TAIL(); return result; - case 4: CEREAL_RAPIDJSON_COPY(); CEREAL_RAPIDJSON_TRANS(0x50); CEREAL_RAPIDJSON_TAIL(); return result; - case 5: CEREAL_RAPIDJSON_COPY(); CEREAL_RAPIDJSON_TRANS(0x10); CEREAL_RAPIDJSON_TAIL(); CEREAL_RAPIDJSON_TAIL(); return result; - case 6: CEREAL_RAPIDJSON_TAIL(); CEREAL_RAPIDJSON_TAIL(); CEREAL_RAPIDJSON_TAIL(); return result; - case 10: CEREAL_RAPIDJSON_COPY(); CEREAL_RAPIDJSON_TRANS(0x20); CEREAL_RAPIDJSON_TAIL(); return result; - case 11: CEREAL_RAPIDJSON_COPY(); CEREAL_RAPIDJSON_TRANS(0x60); CEREAL_RAPIDJSON_TAIL(); CEREAL_RAPIDJSON_TAIL(); return result; - default: return false; - } -#undef CEREAL_RAPIDJSON_COPY -#undef CEREAL_RAPIDJSON_TRANS -#undef CEREAL_RAPIDJSON_TAIL - } - - template - static bool Validate(InputStream& is, OutputStream& os) { -#define CEREAL_RAPIDJSON_COPY() os.Put(c = is.Take()) -#define CEREAL_RAPIDJSON_TRANS(mask) result &= ((GetRange(static_cast(c)) & mask) != 0) -#define CEREAL_RAPIDJSON_TAIL() CEREAL_RAPIDJSON_COPY(); CEREAL_RAPIDJSON_TRANS(0x70) - Ch c; - CEREAL_RAPIDJSON_COPY(); - if (!(c & 0x80)) - return true; - - bool result = true; - switch (GetRange(static_cast(c))) { - case 2: CEREAL_RAPIDJSON_TAIL(); return result; - case 3: CEREAL_RAPIDJSON_TAIL(); CEREAL_RAPIDJSON_TAIL(); return result; - case 4: CEREAL_RAPIDJSON_COPY(); CEREAL_RAPIDJSON_TRANS(0x50); CEREAL_RAPIDJSON_TAIL(); return result; - case 5: CEREAL_RAPIDJSON_COPY(); CEREAL_RAPIDJSON_TRANS(0x10); CEREAL_RAPIDJSON_TAIL(); CEREAL_RAPIDJSON_TAIL(); return result; - case 6: CEREAL_RAPIDJSON_TAIL(); CEREAL_RAPIDJSON_TAIL(); CEREAL_RAPIDJSON_TAIL(); return result; - case 10: CEREAL_RAPIDJSON_COPY(); CEREAL_RAPIDJSON_TRANS(0x20); CEREAL_RAPIDJSON_TAIL(); return result; - case 11: CEREAL_RAPIDJSON_COPY(); CEREAL_RAPIDJSON_TRANS(0x60); CEREAL_RAPIDJSON_TAIL(); CEREAL_RAPIDJSON_TAIL(); return result; - default: return false; - } -#undef CEREAL_RAPIDJSON_COPY -#undef CEREAL_RAPIDJSON_TRANS -#undef CEREAL_RAPIDJSON_TAIL - } - - static unsigned char GetRange(unsigned char c) { - // Referring to DFA of http://bjoern.hoehrmann.de/utf-8/decoder/dfa/ - // With new mapping 1 -> 0x10, 7 -> 0x20, 9 -> 0x40, such that AND operation can test multiple types. - static const unsigned char type[] = { - 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, - 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, - 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, - 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, - 0x10,0x10,0x10,0x10,0x10,0x10,0x10,0x10,0x10,0x10,0x10,0x10,0x10,0x10,0x10,0x10, - 0x40,0x40,0x40,0x40,0x40,0x40,0x40,0x40,0x40,0x40,0x40,0x40,0x40,0x40,0x40,0x40, - 0x20,0x20,0x20,0x20,0x20,0x20,0x20,0x20,0x20,0x20,0x20,0x20,0x20,0x20,0x20,0x20, - 0x20,0x20,0x20,0x20,0x20,0x20,0x20,0x20,0x20,0x20,0x20,0x20,0x20,0x20,0x20,0x20, - 8,8,2,2,2,2,2,2,2,2,2,2,2,2,2,2, 2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2, - 10,3,3,3,3,3,3,3,3,3,3,3,3,4,3,3, 11,6,6,6,5,8,8,8,8,8,8,8,8,8,8,8, - }; - return type[c]; - } - - template - static CharType TakeBOM(InputByteStream& is) { - CEREAL_RAPIDJSON_STATIC_ASSERT(sizeof(typename InputByteStream::Ch) == 1); - typename InputByteStream::Ch c = Take(is); - if (static_cast(c) != 0xEFu) return c; - c = is.Take(); - if (static_cast(c) != 0xBBu) return c; - c = is.Take(); - if (static_cast(c) != 0xBFu) return c; - c = is.Take(); - return c; - } - - template - static Ch Take(InputByteStream& is) { - CEREAL_RAPIDJSON_STATIC_ASSERT(sizeof(typename InputByteStream::Ch) == 1); - return static_cast(is.Take()); - } - - template - static void PutBOM(OutputByteStream& os) { - CEREAL_RAPIDJSON_STATIC_ASSERT(sizeof(typename OutputByteStream::Ch) == 1); - os.Put(static_cast(0xEFu)); - os.Put(static_cast(0xBBu)); - os.Put(static_cast(0xBFu)); - } - - template - static void Put(OutputByteStream& os, Ch c) { - CEREAL_RAPIDJSON_STATIC_ASSERT(sizeof(typename OutputByteStream::Ch) == 1); - os.Put(static_cast(c)); - } -}; - -/////////////////////////////////////////////////////////////////////////////// -// UTF16 - -//! UTF-16 encoding. -/*! http://en.wikipedia.org/wiki/UTF-16 - http://tools.ietf.org/html/rfc2781 - \tparam CharType Type for storing 16-bit UTF-16 data. Default is wchar_t. C++11 may use char16_t instead. - \note implements Encoding concept - - \note For in-memory access, no need to concern endianness. The code units and code points are represented by CPU's endianness. - For streaming, use UTF16LE and UTF16BE, which handle endianness. -*/ -template -struct UTF16 { - typedef CharType Ch; - CEREAL_RAPIDJSON_STATIC_ASSERT(sizeof(Ch) >= 2); - - enum { supportUnicode = 1 }; - - template - static void Encode(OutputStream& os, unsigned codepoint) { - CEREAL_RAPIDJSON_STATIC_ASSERT(sizeof(typename OutputStream::Ch) >= 2); - if (codepoint <= 0xFFFF) { - CEREAL_RAPIDJSON_ASSERT(codepoint < 0xD800 || codepoint > 0xDFFF); // Code point itself cannot be surrogate pair - os.Put(static_cast(codepoint)); - } - else { - CEREAL_RAPIDJSON_ASSERT(codepoint <= 0x10FFFF); - unsigned v = codepoint - 0x10000; - os.Put(static_cast((v >> 10) | 0xD800)); - os.Put(static_cast((v & 0x3FF) | 0xDC00)); - } - } - - - template - static void EncodeUnsafe(OutputStream& os, unsigned codepoint) { - CEREAL_RAPIDJSON_STATIC_ASSERT(sizeof(typename OutputStream::Ch) >= 2); - if (codepoint <= 0xFFFF) { - CEREAL_RAPIDJSON_ASSERT(codepoint < 0xD800 || codepoint > 0xDFFF); // Code point itself cannot be surrogate pair - PutUnsafe(os, static_cast(codepoint)); - } - else { - CEREAL_RAPIDJSON_ASSERT(codepoint <= 0x10FFFF); - unsigned v = codepoint - 0x10000; - PutUnsafe(os, static_cast((v >> 10) | 0xD800)); - PutUnsafe(os, static_cast((v & 0x3FF) | 0xDC00)); - } - } - - template - static bool Decode(InputStream& is, unsigned* codepoint) { - CEREAL_RAPIDJSON_STATIC_ASSERT(sizeof(typename InputStream::Ch) >= 2); - typename InputStream::Ch c = is.Take(); - if (c < 0xD800 || c > 0xDFFF) { - *codepoint = static_cast(c); - return true; - } - else if (c <= 0xDBFF) { - *codepoint = (static_cast(c) & 0x3FF) << 10; - c = is.Take(); - *codepoint |= (static_cast(c) & 0x3FF); - *codepoint += 0x10000; - return c >= 0xDC00 && c <= 0xDFFF; - } - return false; - } - - template - static bool Validate(InputStream& is, OutputStream& os) { - CEREAL_RAPIDJSON_STATIC_ASSERT(sizeof(typename InputStream::Ch) >= 2); - CEREAL_RAPIDJSON_STATIC_ASSERT(sizeof(typename OutputStream::Ch) >= 2); - typename InputStream::Ch c; - os.Put(static_cast(c = is.Take())); - if (c < 0xD800 || c > 0xDFFF) - return true; - else if (c <= 0xDBFF) { - os.Put(c = is.Take()); - return c >= 0xDC00 && c <= 0xDFFF; - } - return false; - } -}; - -//! UTF-16 little endian encoding. -template -struct UTF16LE : UTF16 { - template - static CharType TakeBOM(InputByteStream& is) { - CEREAL_RAPIDJSON_STATIC_ASSERT(sizeof(typename InputByteStream::Ch) == 1); - CharType c = Take(is); - return static_cast(c) == 0xFEFFu ? Take(is) : c; - } - - template - static CharType Take(InputByteStream& is) { - CEREAL_RAPIDJSON_STATIC_ASSERT(sizeof(typename InputByteStream::Ch) == 1); - unsigned c = static_cast(is.Take()); - c |= static_cast(static_cast(is.Take())) << 8; - return static_cast(c); - } - - template - static void PutBOM(OutputByteStream& os) { - CEREAL_RAPIDJSON_STATIC_ASSERT(sizeof(typename OutputByteStream::Ch) == 1); - os.Put(static_cast(0xFFu)); - os.Put(static_cast(0xFEu)); - } - - template - static void Put(OutputByteStream& os, CharType c) { - CEREAL_RAPIDJSON_STATIC_ASSERT(sizeof(typename OutputByteStream::Ch) == 1); - os.Put(static_cast(static_cast(c) & 0xFFu)); - os.Put(static_cast((static_cast(c) >> 8) & 0xFFu)); - } -}; - -//! UTF-16 big endian encoding. -template -struct UTF16BE : UTF16 { - template - static CharType TakeBOM(InputByteStream& is) { - CEREAL_RAPIDJSON_STATIC_ASSERT(sizeof(typename InputByteStream::Ch) == 1); - CharType c = Take(is); - return static_cast(c) == 0xFEFFu ? Take(is) : c; - } - - template - static CharType Take(InputByteStream& is) { - CEREAL_RAPIDJSON_STATIC_ASSERT(sizeof(typename InputByteStream::Ch) == 1); - unsigned c = static_cast(static_cast(is.Take())) << 8; - c |= static_cast(static_cast(is.Take())); - return static_cast(c); - } - - template - static void PutBOM(OutputByteStream& os) { - CEREAL_RAPIDJSON_STATIC_ASSERT(sizeof(typename OutputByteStream::Ch) == 1); - os.Put(static_cast(0xFEu)); - os.Put(static_cast(0xFFu)); - } - - template - static void Put(OutputByteStream& os, CharType c) { - CEREAL_RAPIDJSON_STATIC_ASSERT(sizeof(typename OutputByteStream::Ch) == 1); - os.Put(static_cast((static_cast(c) >> 8) & 0xFFu)); - os.Put(static_cast(static_cast(c) & 0xFFu)); - } -}; - -/////////////////////////////////////////////////////////////////////////////// -// UTF32 - -//! UTF-32 encoding. -/*! http://en.wikipedia.org/wiki/UTF-32 - \tparam CharType Type for storing 32-bit UTF-32 data. Default is unsigned. C++11 may use char32_t instead. - \note implements Encoding concept - - \note For in-memory access, no need to concern endianness. The code units and code points are represented by CPU's endianness. - For streaming, use UTF32LE and UTF32BE, which handle endianness. -*/ -template -struct UTF32 { - typedef CharType Ch; - CEREAL_RAPIDJSON_STATIC_ASSERT(sizeof(Ch) >= 4); - - enum { supportUnicode = 1 }; - - template - static void Encode(OutputStream& os, unsigned codepoint) { - CEREAL_RAPIDJSON_STATIC_ASSERT(sizeof(typename OutputStream::Ch) >= 4); - CEREAL_RAPIDJSON_ASSERT(codepoint <= 0x10FFFF); - os.Put(codepoint); - } - - template - static void EncodeUnsafe(OutputStream& os, unsigned codepoint) { - CEREAL_RAPIDJSON_STATIC_ASSERT(sizeof(typename OutputStream::Ch) >= 4); - CEREAL_RAPIDJSON_ASSERT(codepoint <= 0x10FFFF); - PutUnsafe(os, codepoint); - } - - template - static bool Decode(InputStream& is, unsigned* codepoint) { - CEREAL_RAPIDJSON_STATIC_ASSERT(sizeof(typename InputStream::Ch) >= 4); - Ch c = is.Take(); - *codepoint = c; - return c <= 0x10FFFF; - } - - template - static bool Validate(InputStream& is, OutputStream& os) { - CEREAL_RAPIDJSON_STATIC_ASSERT(sizeof(typename InputStream::Ch) >= 4); - Ch c; - os.Put(c = is.Take()); - return c <= 0x10FFFF; - } -}; - -//! UTF-32 little endian enocoding. -template -struct UTF32LE : UTF32 { - template - static CharType TakeBOM(InputByteStream& is) { - CEREAL_RAPIDJSON_STATIC_ASSERT(sizeof(typename InputByteStream::Ch) == 1); - CharType c = Take(is); - return static_cast(c) == 0x0000FEFFu ? Take(is) : c; - } - - template - static CharType Take(InputByteStream& is) { - CEREAL_RAPIDJSON_STATIC_ASSERT(sizeof(typename InputByteStream::Ch) == 1); - unsigned c = static_cast(is.Take()); - c |= static_cast(static_cast(is.Take())) << 8; - c |= static_cast(static_cast(is.Take())) << 16; - c |= static_cast(static_cast(is.Take())) << 24; - return static_cast(c); - } - - template - static void PutBOM(OutputByteStream& os) { - CEREAL_RAPIDJSON_STATIC_ASSERT(sizeof(typename OutputByteStream::Ch) == 1); - os.Put(static_cast(0xFFu)); - os.Put(static_cast(0xFEu)); - os.Put(static_cast(0x00u)); - os.Put(static_cast(0x00u)); - } - - template - static void Put(OutputByteStream& os, CharType c) { - CEREAL_RAPIDJSON_STATIC_ASSERT(sizeof(typename OutputByteStream::Ch) == 1); - os.Put(static_cast(c & 0xFFu)); - os.Put(static_cast((c >> 8) & 0xFFu)); - os.Put(static_cast((c >> 16) & 0xFFu)); - os.Put(static_cast((c >> 24) & 0xFFu)); - } -}; - -//! UTF-32 big endian encoding. -template -struct UTF32BE : UTF32 { - template - static CharType TakeBOM(InputByteStream& is) { - CEREAL_RAPIDJSON_STATIC_ASSERT(sizeof(typename InputByteStream::Ch) == 1); - CharType c = Take(is); - return static_cast(c) == 0x0000FEFFu ? Take(is) : c; - } - - template - static CharType Take(InputByteStream& is) { - CEREAL_RAPIDJSON_STATIC_ASSERT(sizeof(typename InputByteStream::Ch) == 1); - unsigned c = static_cast(static_cast(is.Take())) << 24; - c |= static_cast(static_cast(is.Take())) << 16; - c |= static_cast(static_cast(is.Take())) << 8; - c |= static_cast(static_cast(is.Take())); - return static_cast(c); - } - - template - static void PutBOM(OutputByteStream& os) { - CEREAL_RAPIDJSON_STATIC_ASSERT(sizeof(typename OutputByteStream::Ch) == 1); - os.Put(static_cast(0x00u)); - os.Put(static_cast(0x00u)); - os.Put(static_cast(0xFEu)); - os.Put(static_cast(0xFFu)); - } - - template - static void Put(OutputByteStream& os, CharType c) { - CEREAL_RAPIDJSON_STATIC_ASSERT(sizeof(typename OutputByteStream::Ch) == 1); - os.Put(static_cast((c >> 24) & 0xFFu)); - os.Put(static_cast((c >> 16) & 0xFFu)); - os.Put(static_cast((c >> 8) & 0xFFu)); - os.Put(static_cast(c & 0xFFu)); - } -}; - -/////////////////////////////////////////////////////////////////////////////// -// ASCII - -//! ASCII encoding. -/*! http://en.wikipedia.org/wiki/ASCII - \tparam CharType Code unit for storing 7-bit ASCII data. Default is char. - \note implements Encoding concept -*/ -template -struct ASCII { - typedef CharType Ch; - - enum { supportUnicode = 0 }; - - template - static void Encode(OutputStream& os, unsigned codepoint) { - CEREAL_RAPIDJSON_ASSERT(codepoint <= 0x7F); - os.Put(static_cast(codepoint & 0xFF)); - } - - template - static void EncodeUnsafe(OutputStream& os, unsigned codepoint) { - CEREAL_RAPIDJSON_ASSERT(codepoint <= 0x7F); - PutUnsafe(os, static_cast(codepoint & 0xFF)); - } - - template - static bool Decode(InputStream& is, unsigned* codepoint) { - uint8_t c = static_cast(is.Take()); - *codepoint = c; - return c <= 0X7F; - } - - template - static bool Validate(InputStream& is, OutputStream& os) { - uint8_t c = static_cast(is.Take()); - os.Put(static_cast(c)); - return c <= 0x7F; - } - - template - static CharType TakeBOM(InputByteStream& is) { - CEREAL_RAPIDJSON_STATIC_ASSERT(sizeof(typename InputByteStream::Ch) == 1); - uint8_t c = static_cast(Take(is)); - return static_cast(c); - } - - template - static Ch Take(InputByteStream& is) { - CEREAL_RAPIDJSON_STATIC_ASSERT(sizeof(typename InputByteStream::Ch) == 1); - return static_cast(is.Take()); - } - - template - static void PutBOM(OutputByteStream& os) { - CEREAL_RAPIDJSON_STATIC_ASSERT(sizeof(typename OutputByteStream::Ch) == 1); - (void)os; - } - - template - static void Put(OutputByteStream& os, Ch c) { - CEREAL_RAPIDJSON_STATIC_ASSERT(sizeof(typename OutputByteStream::Ch) == 1); - os.Put(static_cast(c)); - } -}; - -/////////////////////////////////////////////////////////////////////////////// -// AutoUTF - -//! Runtime-specified UTF encoding type of a stream. -enum UTFType { - kUTF8 = 0, //!< UTF-8. - kUTF16LE = 1, //!< UTF-16 little endian. - kUTF16BE = 2, //!< UTF-16 big endian. - kUTF32LE = 3, //!< UTF-32 little endian. - kUTF32BE = 4 //!< UTF-32 big endian. -}; - -//! Dynamically select encoding according to stream's runtime-specified UTF encoding type. -/*! \note This class can be used with AutoUTFInputtStream and AutoUTFOutputStream, which provides GetType(). -*/ -template -struct AutoUTF { - typedef CharType Ch; - - enum { supportUnicode = 1 }; - -#define CEREAL_RAPIDJSON_ENCODINGS_FUNC(x) UTF8::x, UTF16LE::x, UTF16BE::x, UTF32LE::x, UTF32BE::x - - template - static CEREAL_RAPIDJSON_FORCEINLINE void Encode(OutputStream& os, unsigned codepoint) { - typedef void (*EncodeFunc)(OutputStream&, unsigned); - static const EncodeFunc f[] = { CEREAL_RAPIDJSON_ENCODINGS_FUNC(Encode) }; - (*f[os.GetType()])(os, codepoint); - } - - template - static CEREAL_RAPIDJSON_FORCEINLINE void EncodeUnsafe(OutputStream& os, unsigned codepoint) { - typedef void (*EncodeFunc)(OutputStream&, unsigned); - static const EncodeFunc f[] = { CEREAL_RAPIDJSON_ENCODINGS_FUNC(EncodeUnsafe) }; - (*f[os.GetType()])(os, codepoint); - } - - template - static CEREAL_RAPIDJSON_FORCEINLINE bool Decode(InputStream& is, unsigned* codepoint) { - typedef bool (*DecodeFunc)(InputStream&, unsigned*); - static const DecodeFunc f[] = { CEREAL_RAPIDJSON_ENCODINGS_FUNC(Decode) }; - return (*f[is.GetType()])(is, codepoint); - } - - template - static CEREAL_RAPIDJSON_FORCEINLINE bool Validate(InputStream& is, OutputStream& os) { - typedef bool (*ValidateFunc)(InputStream&, OutputStream&); - static const ValidateFunc f[] = { CEREAL_RAPIDJSON_ENCODINGS_FUNC(Validate) }; - return (*f[is.GetType()])(is, os); - } - -#undef CEREAL_RAPIDJSON_ENCODINGS_FUNC -}; - -/////////////////////////////////////////////////////////////////////////////// -// Transcoder - -//! Encoding conversion. -template -struct Transcoder { - //! Take one Unicode codepoint from source encoding, convert it to target encoding and put it to the output stream. - template - static CEREAL_RAPIDJSON_FORCEINLINE bool Transcode(InputStream& is, OutputStream& os) { - unsigned codepoint; - if (!SourceEncoding::Decode(is, &codepoint)) - return false; - TargetEncoding::Encode(os, codepoint); - return true; - } - - template - static CEREAL_RAPIDJSON_FORCEINLINE bool TranscodeUnsafe(InputStream& is, OutputStream& os) { - unsigned codepoint; - if (!SourceEncoding::Decode(is, &codepoint)) - return false; - TargetEncoding::EncodeUnsafe(os, codepoint); - return true; - } - - //! Validate one Unicode codepoint from an encoded stream. - template - static CEREAL_RAPIDJSON_FORCEINLINE bool Validate(InputStream& is, OutputStream& os) { - return Transcode(is, os); // Since source/target encoding is different, must transcode. - } -}; - -// Forward declaration. -template -inline void PutUnsafe(Stream& stream, typename Stream::Ch c); - -//! Specialization of Transcoder with same source and target encoding. -template -struct Transcoder { - template - static CEREAL_RAPIDJSON_FORCEINLINE bool Transcode(InputStream& is, OutputStream& os) { - os.Put(is.Take()); // Just copy one code unit. This semantic is different from primary template class. - return true; - } - - template - static CEREAL_RAPIDJSON_FORCEINLINE bool TranscodeUnsafe(InputStream& is, OutputStream& os) { - PutUnsafe(os, is.Take()); // Just copy one code unit. This semantic is different from primary template class. - return true; - } - - template - static CEREAL_RAPIDJSON_FORCEINLINE bool Validate(InputStream& is, OutputStream& os) { - return Encoding::Validate(is, os); // source/target encoding are the same - } -}; - -CEREAL_RAPIDJSON_NAMESPACE_END - -#if defined(__GNUC__) || (defined(_MSC_VER) && !defined(__clang__)) -CEREAL_RAPIDJSON_DIAG_POP -#endif - -#endif // CEREAL_RAPIDJSON_ENCODINGS_H_ diff --git a/lib/cereal-1.3.0/include/cereal/external/rapidjson/error/en.h b/lib/cereal-1.3.0/include/cereal/external/rapidjson/error/en.h deleted file mode 100644 index ea93bf85e..000000000 --- a/lib/cereal-1.3.0/include/cereal/external/rapidjson/error/en.h +++ /dev/null @@ -1,74 +0,0 @@ -// Tencent is pleased to support the open source community by making RapidJSON available. -// -// Copyright (C) 2015 THL A29 Limited, a Tencent company, and Milo Yip. All rights reserved. -// -// Licensed under the MIT License (the "License"); you may not use this file except -// in compliance with the License. You may obtain a copy of the License at -// -// http://opensource.org/licenses/MIT -// -// Unless required by applicable law or agreed to in writing, software distributed -// under the License is distributed on an "AS IS" BASIS, WITHOUT WARRANTIES OR -// CONDITIONS OF ANY KIND, either express or implied. See the License for the -// specific language governing permissions and limitations under the License. - -#ifndef CEREAL_RAPIDJSON_ERROR_EN_H_ -#define CEREAL_RAPIDJSON_ERROR_EN_H_ - -#include "error.h" - -#ifdef __clang__ -CEREAL_RAPIDJSON_DIAG_PUSH -CEREAL_RAPIDJSON_DIAG_OFF(switch-enum) -CEREAL_RAPIDJSON_DIAG_OFF(covered-switch-default) -#endif - -CEREAL_RAPIDJSON_NAMESPACE_BEGIN - -//! Maps error code of parsing into error message. -/*! - \ingroup CEREAL_RAPIDJSON_ERRORS - \param parseErrorCode Error code obtained in parsing. - \return the error message. - \note User can make a copy of this function for localization. - Using switch-case is safer for future modification of error codes. -*/ -inline const CEREAL_RAPIDJSON_ERROR_CHARTYPE* GetParseError_En(ParseErrorCode parseErrorCode) { - switch (parseErrorCode) { - case kParseErrorNone: return CEREAL_RAPIDJSON_ERROR_STRING("No error."); - - case kParseErrorDocumentEmpty: return CEREAL_RAPIDJSON_ERROR_STRING("The document is empty."); - case kParseErrorDocumentRootNotSingular: return CEREAL_RAPIDJSON_ERROR_STRING("The document root must not be followed by other values."); - - case kParseErrorValueInvalid: return CEREAL_RAPIDJSON_ERROR_STRING("Invalid value."); - - case kParseErrorObjectMissName: return CEREAL_RAPIDJSON_ERROR_STRING("Missing a name for object member."); - case kParseErrorObjectMissColon: return CEREAL_RAPIDJSON_ERROR_STRING("Missing a colon after a name of object member."); - case kParseErrorObjectMissCommaOrCurlyBracket: return CEREAL_RAPIDJSON_ERROR_STRING("Missing a comma or '}' after an object member."); - - case kParseErrorArrayMissCommaOrSquareBracket: return CEREAL_RAPIDJSON_ERROR_STRING("Missing a comma or ']' after an array element."); - - case kParseErrorStringUnicodeEscapeInvalidHex: return CEREAL_RAPIDJSON_ERROR_STRING("Incorrect hex digit after \\u escape in string."); - case kParseErrorStringUnicodeSurrogateInvalid: return CEREAL_RAPIDJSON_ERROR_STRING("The surrogate pair in string is invalid."); - case kParseErrorStringEscapeInvalid: return CEREAL_RAPIDJSON_ERROR_STRING("Invalid escape character in string."); - case kParseErrorStringMissQuotationMark: return CEREAL_RAPIDJSON_ERROR_STRING("Missing a closing quotation mark in string."); - case kParseErrorStringInvalidEncoding: return CEREAL_RAPIDJSON_ERROR_STRING("Invalid encoding in string."); - - case kParseErrorNumberTooBig: return CEREAL_RAPIDJSON_ERROR_STRING("Number too big to be stored in double."); - case kParseErrorNumberMissFraction: return CEREAL_RAPIDJSON_ERROR_STRING("Miss fraction part in number."); - case kParseErrorNumberMissExponent: return CEREAL_RAPIDJSON_ERROR_STRING("Miss exponent in number."); - - case kParseErrorTermination: return CEREAL_RAPIDJSON_ERROR_STRING("Terminate parsing due to Handler error."); - case kParseErrorUnspecificSyntaxError: return CEREAL_RAPIDJSON_ERROR_STRING("Unspecific syntax error."); - - default: return CEREAL_RAPIDJSON_ERROR_STRING("Unknown error."); - } -} - -CEREAL_RAPIDJSON_NAMESPACE_END - -#ifdef __clang__ -CEREAL_RAPIDJSON_DIAG_POP -#endif - -#endif // CEREAL_RAPIDJSON_ERROR_EN_H_ diff --git a/lib/cereal-1.3.0/include/cereal/external/rapidjson/error/error.h b/lib/cereal-1.3.0/include/cereal/external/rapidjson/error/error.h deleted file mode 100644 index 7e7cc2432..000000000 --- a/lib/cereal-1.3.0/include/cereal/external/rapidjson/error/error.h +++ /dev/null @@ -1,161 +0,0 @@ -// Tencent is pleased to support the open source community by making RapidJSON available. -// -// Copyright (C) 2015 THL A29 Limited, a Tencent company, and Milo Yip. All rights reserved. -// -// Licensed under the MIT License (the "License"); you may not use this file except -// in compliance with the License. You may obtain a copy of the License at -// -// http://opensource.org/licenses/MIT -// -// Unless required by applicable law or agreed to in writing, software distributed -// under the License is distributed on an "AS IS" BASIS, WITHOUT WARRANTIES OR -// CONDITIONS OF ANY KIND, either express or implied. See the License for the -// specific language governing permissions and limitations under the License. - -#ifndef CEREAL_RAPIDJSON_ERROR_ERROR_H_ -#define CEREAL_RAPIDJSON_ERROR_ERROR_H_ - -#include "../rapidjson.h" - -#ifdef __clang__ -CEREAL_RAPIDJSON_DIAG_PUSH -CEREAL_RAPIDJSON_DIAG_OFF(padded) -#endif - -/*! \file error.h */ - -/*! \defgroup CEREAL_RAPIDJSON_ERRORS RapidJSON error handling */ - -/////////////////////////////////////////////////////////////////////////////// -// CEREAL_RAPIDJSON_ERROR_CHARTYPE - -//! Character type of error messages. -/*! \ingroup CEREAL_RAPIDJSON_ERRORS - The default character type is \c char. - On Windows, user can define this macro as \c TCHAR for supporting both - unicode/non-unicode settings. -*/ -#ifndef CEREAL_RAPIDJSON_ERROR_CHARTYPE -#define CEREAL_RAPIDJSON_ERROR_CHARTYPE char -#endif - -/////////////////////////////////////////////////////////////////////////////// -// CEREAL_RAPIDJSON_ERROR_STRING - -//! Macro for converting string literial to \ref CEREAL_RAPIDJSON_ERROR_CHARTYPE[]. -/*! \ingroup CEREAL_RAPIDJSON_ERRORS - By default this conversion macro does nothing. - On Windows, user can define this macro as \c _T(x) for supporting both - unicode/non-unicode settings. -*/ -#ifndef CEREAL_RAPIDJSON_ERROR_STRING -#define CEREAL_RAPIDJSON_ERROR_STRING(x) x -#endif - -CEREAL_RAPIDJSON_NAMESPACE_BEGIN - -/////////////////////////////////////////////////////////////////////////////// -// ParseErrorCode - -//! Error code of parsing. -/*! \ingroup CEREAL_RAPIDJSON_ERRORS - \see GenericReader::Parse, GenericReader::GetParseErrorCode -*/ -enum ParseErrorCode { - kParseErrorNone = 0, //!< No error. - - kParseErrorDocumentEmpty, //!< The document is empty. - kParseErrorDocumentRootNotSingular, //!< The document root must not follow by other values. - - kParseErrorValueInvalid, //!< Invalid value. - - kParseErrorObjectMissName, //!< Missing a name for object member. - kParseErrorObjectMissColon, //!< Missing a colon after a name of object member. - kParseErrorObjectMissCommaOrCurlyBracket, //!< Missing a comma or '}' after an object member. - - kParseErrorArrayMissCommaOrSquareBracket, //!< Missing a comma or ']' after an array element. - - kParseErrorStringUnicodeEscapeInvalidHex, //!< Incorrect hex digit after \\u escape in string. - kParseErrorStringUnicodeSurrogateInvalid, //!< The surrogate pair in string is invalid. - kParseErrorStringEscapeInvalid, //!< Invalid escape character in string. - kParseErrorStringMissQuotationMark, //!< Missing a closing quotation mark in string. - kParseErrorStringInvalidEncoding, //!< Invalid encoding in string. - - kParseErrorNumberTooBig, //!< Number too big to be stored in double. - kParseErrorNumberMissFraction, //!< Miss fraction part in number. - kParseErrorNumberMissExponent, //!< Miss exponent in number. - - kParseErrorTermination, //!< Parsing was terminated. - kParseErrorUnspecificSyntaxError //!< Unspecific syntax error. -}; - -//! Result of parsing (wraps ParseErrorCode) -/*! - \ingroup CEREAL_RAPIDJSON_ERRORS - \code - Document doc; - ParseResult ok = doc.Parse("[42]"); - if (!ok) { - fprintf(stderr, "JSON parse error: %s (%u)", - GetParseError_En(ok.Code()), ok.Offset()); - exit(EXIT_FAILURE); - } - \endcode - \see GenericReader::Parse, GenericDocument::Parse -*/ -struct ParseResult { - //!! Unspecified boolean type - typedef bool (ParseResult::*BooleanType)() const; -public: - //! Default constructor, no error. - ParseResult() : code_(kParseErrorNone), offset_(0) {} - //! Constructor to set an error. - ParseResult(ParseErrorCode code, size_t offset) : code_(code), offset_(offset) {} - - //! Get the error code. - ParseErrorCode Code() const { return code_; } - //! Get the error offset, if \ref IsError(), 0 otherwise. - size_t Offset() const { return offset_; } - - //! Explicit conversion to \c bool, returns \c true, iff !\ref IsError(). - operator BooleanType() const { return !IsError() ? &ParseResult::IsError : NULL; } - //! Whether the result is an error. - bool IsError() const { return code_ != kParseErrorNone; } - - bool operator==(const ParseResult& that) const { return code_ == that.code_; } - bool operator==(ParseErrorCode code) const { return code_ == code; } - friend bool operator==(ParseErrorCode code, const ParseResult & err) { return code == err.code_; } - - bool operator!=(const ParseResult& that) const { return !(*this == that); } - bool operator!=(ParseErrorCode code) const { return !(*this == code); } - friend bool operator!=(ParseErrorCode code, const ParseResult & err) { return err != code; } - - //! Reset error code. - void Clear() { Set(kParseErrorNone); } - //! Update error code and offset. - void Set(ParseErrorCode code, size_t offset = 0) { code_ = code; offset_ = offset; } - -private: - ParseErrorCode code_; - size_t offset_; -}; - -//! Function pointer type of GetParseError(). -/*! \ingroup CEREAL_RAPIDJSON_ERRORS - - This is the prototype for \c GetParseError_X(), where \c X is a locale. - User can dynamically change locale in runtime, e.g.: -\code - GetParseErrorFunc GetParseError = GetParseError_En; // or whatever - const CEREAL_RAPIDJSON_ERROR_CHARTYPE* s = GetParseError(document.GetParseErrorCode()); -\endcode -*/ -typedef const CEREAL_RAPIDJSON_ERROR_CHARTYPE* (*GetParseErrorFunc)(ParseErrorCode); - -CEREAL_RAPIDJSON_NAMESPACE_END - -#ifdef __clang__ -CEREAL_RAPIDJSON_DIAG_POP -#endif - -#endif // CEREAL_RAPIDJSON_ERROR_ERROR_H_ diff --git a/lib/cereal-1.3.0/include/cereal/external/rapidjson/filereadstream.h b/lib/cereal-1.3.0/include/cereal/external/rapidjson/filereadstream.h deleted file mode 100644 index 253a7f9a1..000000000 --- a/lib/cereal-1.3.0/include/cereal/external/rapidjson/filereadstream.h +++ /dev/null @@ -1,99 +0,0 @@ -// Tencent is pleased to support the open source community by making RapidJSON available. -// -// Copyright (C) 2015 THL A29 Limited, a Tencent company, and Milo Yip. All rights reserved. -// -// Licensed under the MIT License (the "License"); you may not use this file except -// in compliance with the License. You may obtain a copy of the License at -// -// http://opensource.org/licenses/MIT -// -// Unless required by applicable law or agreed to in writing, software distributed -// under the License is distributed on an "AS IS" BASIS, WITHOUT WARRANTIES OR -// CONDITIONS OF ANY KIND, either express or implied. See the License for the -// specific language governing permissions and limitations under the License. - -#ifndef CEREAL_RAPIDJSON_FILEREADSTREAM_H_ -#define CEREAL_RAPIDJSON_FILEREADSTREAM_H_ - -#include "stream.h" -#include - -#ifdef __clang__ -CEREAL_RAPIDJSON_DIAG_PUSH -CEREAL_RAPIDJSON_DIAG_OFF(padded) -CEREAL_RAPIDJSON_DIAG_OFF(unreachable-code) -CEREAL_RAPIDJSON_DIAG_OFF(missing-noreturn) -#endif - -CEREAL_RAPIDJSON_NAMESPACE_BEGIN - -//! File byte stream for input using fread(). -/*! - \note implements Stream concept -*/ -class FileReadStream { -public: - typedef char Ch; //!< Character type (byte). - - //! Constructor. - /*! - \param fp File pointer opened for read. - \param buffer user-supplied buffer. - \param bufferSize size of buffer in bytes. Must >=4 bytes. - */ - FileReadStream(std::FILE* fp, char* buffer, size_t bufferSize) : fp_(fp), buffer_(buffer), bufferSize_(bufferSize), bufferLast_(0), current_(buffer_), readCount_(0), count_(0), eof_(false) { - CEREAL_RAPIDJSON_ASSERT(fp_ != 0); - CEREAL_RAPIDJSON_ASSERT(bufferSize >= 4); - Read(); - } - - Ch Peek() const { return *current_; } - Ch Take() { Ch c = *current_; Read(); return c; } - size_t Tell() const { return count_ + static_cast(current_ - buffer_); } - - // Not implemented - void Put(Ch) { CEREAL_RAPIDJSON_ASSERT(false); } - void Flush() { CEREAL_RAPIDJSON_ASSERT(false); } - Ch* PutBegin() { CEREAL_RAPIDJSON_ASSERT(false); return 0; } - size_t PutEnd(Ch*) { CEREAL_RAPIDJSON_ASSERT(false); return 0; } - - // For encoding detection only. - const Ch* Peek4() const { - return (current_ + 4 - !eof_ <= bufferLast_) ? current_ : 0; - } - -private: - void Read() { - if (current_ < bufferLast_) - ++current_; - else if (!eof_) { - count_ += readCount_; - readCount_ = std::fread(buffer_, 1, bufferSize_, fp_); - bufferLast_ = buffer_ + readCount_ - 1; - current_ = buffer_; - - if (readCount_ < bufferSize_) { - buffer_[readCount_] = '\0'; - ++bufferLast_; - eof_ = true; - } - } - } - - std::FILE* fp_; - Ch *buffer_; - size_t bufferSize_; - Ch *bufferLast_; - Ch *current_; - size_t readCount_; - size_t count_; //!< Number of characters read - bool eof_; -}; - -CEREAL_RAPIDJSON_NAMESPACE_END - -#ifdef __clang__ -CEREAL_RAPIDJSON_DIAG_POP -#endif - -#endif // CEREAL_RAPIDJSON_FILESTREAM_H_ diff --git a/lib/cereal-1.3.0/include/cereal/external/rapidjson/filewritestream.h b/lib/cereal-1.3.0/include/cereal/external/rapidjson/filewritestream.h deleted file mode 100644 index 44ae12792..000000000 --- a/lib/cereal-1.3.0/include/cereal/external/rapidjson/filewritestream.h +++ /dev/null @@ -1,104 +0,0 @@ -// Tencent is pleased to support the open source community by making RapidJSON available. -// -// Copyright (C) 2015 THL A29 Limited, a Tencent company, and Milo Yip. All rights reserved. -// -// Licensed under the MIT License (the "License"); you may not use this file except -// in compliance with the License. You may obtain a copy of the License at -// -// http://opensource.org/licenses/MIT -// -// Unless required by applicable law or agreed to in writing, software distributed -// under the License is distributed on an "AS IS" BASIS, WITHOUT WARRANTIES OR -// CONDITIONS OF ANY KIND, either express or implied. See the License for the -// specific language governing permissions and limitations under the License. - -#ifndef CEREAL_RAPIDJSON_FILEWRITESTREAM_H_ -#define CEREAL_RAPIDJSON_FILEWRITESTREAM_H_ - -#include "stream.h" -#include - -#ifdef __clang__ -CEREAL_RAPIDJSON_DIAG_PUSH -CEREAL_RAPIDJSON_DIAG_OFF(unreachable-code) -#endif - -CEREAL_RAPIDJSON_NAMESPACE_BEGIN - -//! Wrapper of C file stream for output using fwrite(). -/*! - \note implements Stream concept -*/ -class FileWriteStream { -public: - typedef char Ch; //!< Character type. Only support char. - - FileWriteStream(std::FILE* fp, char* buffer, size_t bufferSize) : fp_(fp), buffer_(buffer), bufferEnd_(buffer + bufferSize), current_(buffer_) { - CEREAL_RAPIDJSON_ASSERT(fp_ != 0); - } - - void Put(char c) { - if (current_ >= bufferEnd_) - Flush(); - - *current_++ = c; - } - - void PutN(char c, size_t n) { - size_t avail = static_cast(bufferEnd_ - current_); - while (n > avail) { - std::memset(current_, c, avail); - current_ += avail; - Flush(); - n -= avail; - avail = static_cast(bufferEnd_ - current_); - } - - if (n > 0) { - std::memset(current_, c, n); - current_ += n; - } - } - - void Flush() { - if (current_ != buffer_) { - size_t result = std::fwrite(buffer_, 1, static_cast(current_ - buffer_), fp_); - if (result < static_cast(current_ - buffer_)) { - // failure deliberately ignored at this time - // added to avoid warn_unused_result build errors - } - current_ = buffer_; - } - } - - // Not implemented - char Peek() const { CEREAL_RAPIDJSON_ASSERT(false); return 0; } - char Take() { CEREAL_RAPIDJSON_ASSERT(false); return 0; } - size_t Tell() const { CEREAL_RAPIDJSON_ASSERT(false); return 0; } - char* PutBegin() { CEREAL_RAPIDJSON_ASSERT(false); return 0; } - size_t PutEnd(char*) { CEREAL_RAPIDJSON_ASSERT(false); return 0; } - -private: - // Prohibit copy constructor & assignment operator. - FileWriteStream(const FileWriteStream&); - FileWriteStream& operator=(const FileWriteStream&); - - std::FILE* fp_; - char *buffer_; - char *bufferEnd_; - char *current_; -}; - -//! Implement specialized version of PutN() with memset() for better performance. -template<> -inline void PutN(FileWriteStream& stream, char c, size_t n) { - stream.PutN(c, n); -} - -CEREAL_RAPIDJSON_NAMESPACE_END - -#ifdef __clang__ -CEREAL_RAPIDJSON_DIAG_POP -#endif - -#endif // CEREAL_RAPIDJSON_FILESTREAM_H_ diff --git a/lib/cereal-1.3.0/include/cereal/external/rapidjson/fwd.h b/lib/cereal-1.3.0/include/cereal/external/rapidjson/fwd.h deleted file mode 100644 index 1b15c6668..000000000 --- a/lib/cereal-1.3.0/include/cereal/external/rapidjson/fwd.h +++ /dev/null @@ -1,151 +0,0 @@ -// Tencent is pleased to support the open source community by making RapidJSON available. -// -// Copyright (C) 2015 THL A29 Limited, a Tencent company, and Milo Yip. All rights reserved. -// -// Licensed under the MIT License (the "License"); you may not use this file except -// in compliance with the License. You may obtain a copy of the License at -// -// http://opensource.org/licenses/MIT -// -// Unless required by applicable law or agreed to in writing, software distributed -// under the License is distributed on an "AS IS" BASIS, WITHOUT WARRANTIES OR -// CONDITIONS OF ANY KIND, either express or implied. See the License for the -// specific language governing permissions and limitations under the License. - -#ifndef CEREAL_RAPIDJSON_FWD_H_ -#define CEREAL_RAPIDJSON_FWD_H_ - -#include "rapidjson.h" - -CEREAL_RAPIDJSON_NAMESPACE_BEGIN - -// encodings.h - -template struct UTF8; -template struct UTF16; -template struct UTF16BE; -template struct UTF16LE; -template struct UTF32; -template struct UTF32BE; -template struct UTF32LE; -template struct ASCII; -template struct AutoUTF; - -template -struct Transcoder; - -// allocators.h - -class CrtAllocator; - -template -class MemoryPoolAllocator; - -// stream.h - -template -struct GenericStringStream; - -typedef GenericStringStream > StringStream; - -template -struct GenericInsituStringStream; - -typedef GenericInsituStringStream > InsituStringStream; - -// stringbuffer.h - -template -class GenericStringBuffer; - -typedef GenericStringBuffer, CrtAllocator> StringBuffer; - -// filereadstream.h - -class FileReadStream; - -// filewritestream.h - -class FileWriteStream; - -// memorybuffer.h - -template -struct GenericMemoryBuffer; - -typedef GenericMemoryBuffer MemoryBuffer; - -// memorystream.h - -struct MemoryStream; - -// reader.h - -template -struct BaseReaderHandler; - -template -class GenericReader; - -typedef GenericReader, UTF8, CrtAllocator> Reader; - -// writer.h - -template -class Writer; - -// prettywriter.h - -template -class PrettyWriter; - -// document.h - -template -struct GenericMember; - -template -class GenericMemberIterator; - -template -struct GenericStringRef; - -template -class GenericValue; - -typedef GenericValue, MemoryPoolAllocator > Value; - -template -class GenericDocument; - -typedef GenericDocument, MemoryPoolAllocator, CrtAllocator> Document; - -// pointer.h - -template -class GenericPointer; - -typedef GenericPointer Pointer; - -// schema.h - -template -class IGenericRemoteSchemaDocumentProvider; - -template -class GenericSchemaDocument; - -typedef GenericSchemaDocument SchemaDocument; -typedef IGenericRemoteSchemaDocumentProvider IRemoteSchemaDocumentProvider; - -template < - typename SchemaDocumentType, - typename OutputHandler, - typename StateAllocator> -class GenericSchemaValidator; - -typedef GenericSchemaValidator, void>, CrtAllocator> SchemaValidator; - -CEREAL_RAPIDJSON_NAMESPACE_END - -#endif // CEREAL_RAPIDJSON_RAPIDJSONFWD_H_ diff --git a/lib/cereal-1.3.0/include/cereal/external/rapidjson/internal/biginteger.h b/lib/cereal-1.3.0/include/cereal/external/rapidjson/internal/biginteger.h deleted file mode 100644 index 77a6519df..000000000 --- a/lib/cereal-1.3.0/include/cereal/external/rapidjson/internal/biginteger.h +++ /dev/null @@ -1,290 +0,0 @@ -// Tencent is pleased to support the open source community by making RapidJSON available. -// -// Copyright (C) 2015 THL A29 Limited, a Tencent company, and Milo Yip. All rights reserved. -// -// Licensed under the MIT License (the "License"); you may not use this file except -// in compliance with the License. You may obtain a copy of the License at -// -// http://opensource.org/licenses/MIT -// -// Unless required by applicable law or agreed to in writing, software distributed -// under the License is distributed on an "AS IS" BASIS, WITHOUT WARRANTIES OR -// CONDITIONS OF ANY KIND, either express or implied. See the License for the -// specific language governing permissions and limitations under the License. - -#ifndef CEREAL_RAPIDJSON_BIGINTEGER_H_ -#define CEREAL_RAPIDJSON_BIGINTEGER_H_ - -#include "../rapidjson.h" - -#if defined(_MSC_VER) && !__INTEL_COMPILER && defined(_M_AMD64) -#include // for _umul128 -#pragma intrinsic(_umul128) -#endif - -CEREAL_RAPIDJSON_NAMESPACE_BEGIN -namespace internal { - -class BigInteger { -public: - typedef uint64_t Type; - - BigInteger(const BigInteger& rhs) : count_(rhs.count_) { - std::memcpy(digits_, rhs.digits_, count_ * sizeof(Type)); - } - - explicit BigInteger(uint64_t u) : count_(1) { - digits_[0] = u; - } - - BigInteger(const char* decimals, size_t length) : count_(1) { - CEREAL_RAPIDJSON_ASSERT(length > 0); - digits_[0] = 0; - size_t i = 0; - const size_t kMaxDigitPerIteration = 19; // 2^64 = 18446744073709551616 > 10^19 - while (length >= kMaxDigitPerIteration) { - AppendDecimal64(decimals + i, decimals + i + kMaxDigitPerIteration); - length -= kMaxDigitPerIteration; - i += kMaxDigitPerIteration; - } - - if (length > 0) - AppendDecimal64(decimals + i, decimals + i + length); - } - - BigInteger& operator=(const BigInteger &rhs) - { - if (this != &rhs) { - count_ = rhs.count_; - std::memcpy(digits_, rhs.digits_, count_ * sizeof(Type)); - } - return *this; - } - - BigInteger& operator=(uint64_t u) { - digits_[0] = u; - count_ = 1; - return *this; - } - - BigInteger& operator+=(uint64_t u) { - Type backup = digits_[0]; - digits_[0] += u; - for (size_t i = 0; i < count_ - 1; i++) { - if (digits_[i] >= backup) - return *this; // no carry - backup = digits_[i + 1]; - digits_[i + 1] += 1; - } - - // Last carry - if (digits_[count_ - 1] < backup) - PushBack(1); - - return *this; - } - - BigInteger& operator*=(uint64_t u) { - if (u == 0) return *this = 0; - if (u == 1) return *this; - if (*this == 1) return *this = u; - - uint64_t k = 0; - for (size_t i = 0; i < count_; i++) { - uint64_t hi; - digits_[i] = MulAdd64(digits_[i], u, k, &hi); - k = hi; - } - - if (k > 0) - PushBack(k); - - return *this; - } - - BigInteger& operator*=(uint32_t u) { - if (u == 0) return *this = 0; - if (u == 1) return *this; - if (*this == 1) return *this = u; - - uint64_t k = 0; - for (size_t i = 0; i < count_; i++) { - const uint64_t c = digits_[i] >> 32; - const uint64_t d = digits_[i] & 0xFFFFFFFF; - const uint64_t uc = u * c; - const uint64_t ud = u * d; - const uint64_t p0 = ud + k; - const uint64_t p1 = uc + (p0 >> 32); - digits_[i] = (p0 & 0xFFFFFFFF) | (p1 << 32); - k = p1 >> 32; - } - - if (k > 0) - PushBack(k); - - return *this; - } - - BigInteger& operator<<=(size_t shift) { - if (IsZero() || shift == 0) return *this; - - size_t offset = shift / kTypeBit; - size_t interShift = shift % kTypeBit; - CEREAL_RAPIDJSON_ASSERT(count_ + offset <= kCapacity); - - if (interShift == 0) { - std::memmove(digits_ + offset, digits_, count_ * sizeof(Type)); - count_ += offset; - } - else { - digits_[count_] = 0; - for (size_t i = count_; i > 0; i--) - digits_[i + offset] = (digits_[i] << interShift) | (digits_[i - 1] >> (kTypeBit - interShift)); - digits_[offset] = digits_[0] << interShift; - count_ += offset; - if (digits_[count_]) - count_++; - } - - std::memset(digits_, 0, offset * sizeof(Type)); - - return *this; - } - - bool operator==(const BigInteger& rhs) const { - return count_ == rhs.count_ && std::memcmp(digits_, rhs.digits_, count_ * sizeof(Type)) == 0; - } - - bool operator==(const Type rhs) const { - return count_ == 1 && digits_[0] == rhs; - } - - BigInteger& MultiplyPow5(unsigned exp) { - static const uint32_t kPow5[12] = { - 5, - 5 * 5, - 5 * 5 * 5, - 5 * 5 * 5 * 5, - 5 * 5 * 5 * 5 * 5, - 5 * 5 * 5 * 5 * 5 * 5, - 5 * 5 * 5 * 5 * 5 * 5 * 5, - 5 * 5 * 5 * 5 * 5 * 5 * 5 * 5, - 5 * 5 * 5 * 5 * 5 * 5 * 5 * 5 * 5, - 5 * 5 * 5 * 5 * 5 * 5 * 5 * 5 * 5 * 5, - 5 * 5 * 5 * 5 * 5 * 5 * 5 * 5 * 5 * 5 * 5, - 5 * 5 * 5 * 5 * 5 * 5 * 5 * 5 * 5 * 5 * 5 * 5 - }; - if (exp == 0) return *this; - for (; exp >= 27; exp -= 27) *this *= CEREAL_RAPIDJSON_UINT64_C2(0X6765C793, 0XFA10079D); // 5^27 - for (; exp >= 13; exp -= 13) *this *= static_cast(1220703125u); // 5^13 - if (exp > 0) *this *= kPow5[exp - 1]; - return *this; - } - - // Compute absolute difference of this and rhs. - // Assume this != rhs - bool Difference(const BigInteger& rhs, BigInteger* out) const { - int cmp = Compare(rhs); - CEREAL_RAPIDJSON_ASSERT(cmp != 0); - const BigInteger *a, *b; // Makes a > b - bool ret; - if (cmp < 0) { a = &rhs; b = this; ret = true; } - else { a = this; b = &rhs; ret = false; } - - Type borrow = 0; - for (size_t i = 0; i < a->count_; i++) { - Type d = a->digits_[i] - borrow; - if (i < b->count_) - d -= b->digits_[i]; - borrow = (d > a->digits_[i]) ? 1 : 0; - out->digits_[i] = d; - if (d != 0) - out->count_ = i + 1; - } - - return ret; - } - - int Compare(const BigInteger& rhs) const { - if (count_ != rhs.count_) - return count_ < rhs.count_ ? -1 : 1; - - for (size_t i = count_; i-- > 0;) - if (digits_[i] != rhs.digits_[i]) - return digits_[i] < rhs.digits_[i] ? -1 : 1; - - return 0; - } - - size_t GetCount() const { return count_; } - Type GetDigit(size_t index) const { CEREAL_RAPIDJSON_ASSERT(index < count_); return digits_[index]; } - bool IsZero() const { return count_ == 1 && digits_[0] == 0; } - -private: - void AppendDecimal64(const char* begin, const char* end) { - uint64_t u = ParseUint64(begin, end); - if (IsZero()) - *this = u; - else { - unsigned exp = static_cast(end - begin); - (MultiplyPow5(exp) <<= exp) += u; // *this = *this * 10^exp + u - } - } - - void PushBack(Type digit) { - CEREAL_RAPIDJSON_ASSERT(count_ < kCapacity); - digits_[count_++] = digit; - } - - static uint64_t ParseUint64(const char* begin, const char* end) { - uint64_t r = 0; - for (const char* p = begin; p != end; ++p) { - CEREAL_RAPIDJSON_ASSERT(*p >= '0' && *p <= '9'); - r = r * 10u + static_cast(*p - '0'); - } - return r; - } - - // Assume a * b + k < 2^128 - static uint64_t MulAdd64(uint64_t a, uint64_t b, uint64_t k, uint64_t* outHigh) { -#if defined(_MSC_VER) && defined(_M_AMD64) - uint64_t low = _umul128(a, b, outHigh) + k; - if (low < k) - (*outHigh)++; - return low; -#elif (__GNUC__ > 4 || (__GNUC__ == 4 && __GNUC_MINOR__ >= 6)) && defined(__x86_64__) - __extension__ typedef unsigned __int128 uint128; - uint128 p = static_cast(a) * static_cast(b); - p += k; - *outHigh = static_cast(p >> 64); - return static_cast(p); -#else - const uint64_t a0 = a & 0xFFFFFFFF, a1 = a >> 32, b0 = b & 0xFFFFFFFF, b1 = b >> 32; - uint64_t x0 = a0 * b0, x1 = a0 * b1, x2 = a1 * b0, x3 = a1 * b1; - x1 += (x0 >> 32); // can't give carry - x1 += x2; - if (x1 < x2) - x3 += (static_cast(1) << 32); - uint64_t lo = (x1 << 32) + (x0 & 0xFFFFFFFF); - uint64_t hi = x3 + (x1 >> 32); - - lo += k; - if (lo < k) - hi++; - *outHigh = hi; - return lo; -#endif - } - - static const size_t kBitCount = 3328; // 64bit * 54 > 10^1000 - static const size_t kCapacity = kBitCount / sizeof(Type); - static const size_t kTypeBit = sizeof(Type) * 8; - - Type digits_[kCapacity]; - size_t count_; -}; - -} // namespace internal -CEREAL_RAPIDJSON_NAMESPACE_END - -#endif // CEREAL_RAPIDJSON_BIGINTEGER_H_ diff --git a/lib/cereal-1.3.0/include/cereal/external/rapidjson/internal/diyfp.h b/lib/cereal-1.3.0/include/cereal/external/rapidjson/internal/diyfp.h deleted file mode 100644 index 3f92a0783..000000000 --- a/lib/cereal-1.3.0/include/cereal/external/rapidjson/internal/diyfp.h +++ /dev/null @@ -1,271 +0,0 @@ -// Tencent is pleased to support the open source community by making RapidJSON available. -// -// Copyright (C) 2015 THL A29 Limited, a Tencent company, and Milo Yip. All rights reserved. -// -// Licensed under the MIT License (the "License"); you may not use this file except -// in compliance with the License. You may obtain a copy of the License at -// -// http://opensource.org/licenses/MIT -// -// Unless required by applicable law or agreed to in writing, software distributed -// under the License is distributed on an "AS IS" BASIS, WITHOUT WARRANTIES OR -// CONDITIONS OF ANY KIND, either express or implied. See the License for the -// specific language governing permissions and limitations under the License. - -// This is a C++ header-only implementation of Grisu2 algorithm from the publication: -// Loitsch, Florian. "Printing floating-point numbers quickly and accurately with -// integers." ACM Sigplan Notices 45.6 (2010): 233-243. - -#ifndef CEREAL_RAPIDJSON_DIYFP_H_ -#define CEREAL_RAPIDJSON_DIYFP_H_ - -#include "../rapidjson.h" -#include - -#if defined(_MSC_VER) && defined(_M_AMD64) && !defined(__INTEL_COMPILER) -#include -#pragma intrinsic(_BitScanReverse64) -#pragma intrinsic(_umul128) -#endif - -CEREAL_RAPIDJSON_NAMESPACE_BEGIN -namespace internal { - -#ifdef __GNUC__ -CEREAL_RAPIDJSON_DIAG_PUSH -CEREAL_RAPIDJSON_DIAG_OFF(effc++) -#endif - -#ifdef __clang__ -CEREAL_RAPIDJSON_DIAG_PUSH -CEREAL_RAPIDJSON_DIAG_OFF(padded) -#endif - -struct DiyFp { - DiyFp() : f(), e() {} - - DiyFp(uint64_t fp, int exp) : f(fp), e(exp) {} - - explicit DiyFp(double d) { - union { - double d; - uint64_t u64; - } u = { d }; - - int biased_e = static_cast((u.u64 & kDpExponentMask) >> kDpSignificandSize); - uint64_t significand = (u.u64 & kDpSignificandMask); - if (biased_e != 0) { - f = significand + kDpHiddenBit; - e = biased_e - kDpExponentBias; - } - else { - f = significand; - e = kDpMinExponent + 1; - } - } - - DiyFp operator-(const DiyFp& rhs) const { - return DiyFp(f - rhs.f, e); - } - - DiyFp operator*(const DiyFp& rhs) const { -#if defined(_MSC_VER) && defined(_M_AMD64) - uint64_t h; - uint64_t l = _umul128(f, rhs.f, &h); - if (l & (uint64_t(1) << 63)) // rounding - h++; - return DiyFp(h, e + rhs.e + 64); -#elif (__GNUC__ > 4 || (__GNUC__ == 4 && __GNUC_MINOR__ >= 6)) && defined(__x86_64__) - __extension__ typedef unsigned __int128 uint128; - uint128 p = static_cast(f) * static_cast(rhs.f); - uint64_t h = static_cast(p >> 64); - uint64_t l = static_cast(p); - if (l & (uint64_t(1) << 63)) // rounding - h++; - return DiyFp(h, e + rhs.e + 64); -#else - const uint64_t M32 = 0xFFFFFFFF; - const uint64_t a = f >> 32; - const uint64_t b = f & M32; - const uint64_t c = rhs.f >> 32; - const uint64_t d = rhs.f & M32; - const uint64_t ac = a * c; - const uint64_t bc = b * c; - const uint64_t ad = a * d; - const uint64_t bd = b * d; - uint64_t tmp = (bd >> 32) + (ad & M32) + (bc & M32); - tmp += 1U << 31; /// mult_round - return DiyFp(ac + (ad >> 32) + (bc >> 32) + (tmp >> 32), e + rhs.e + 64); -#endif - } - - DiyFp Normalize() const { - CEREAL_RAPIDJSON_ASSERT(f != 0); // https://stackoverflow.com/a/26809183/291737 -#if defined(_MSC_VER) && defined(_M_AMD64) - unsigned long index; - _BitScanReverse64(&index, f); - return DiyFp(f << (63 - index), e - (63 - index)); -#elif defined(__GNUC__) && __GNUC__ >= 4 - int s = __builtin_clzll(f); - return DiyFp(f << s, e - s); -#else - DiyFp res = *this; - while (!(res.f & (static_cast(1) << 63))) { - res.f <<= 1; - res.e--; - } - return res; -#endif - } - - DiyFp NormalizeBoundary() const { - DiyFp res = *this; - while (!(res.f & (kDpHiddenBit << 1))) { - res.f <<= 1; - res.e--; - } - res.f <<= (kDiySignificandSize - kDpSignificandSize - 2); - res.e = res.e - (kDiySignificandSize - kDpSignificandSize - 2); - return res; - } - - void NormalizedBoundaries(DiyFp* minus, DiyFp* plus) const { - DiyFp pl = DiyFp((f << 1) + 1, e - 1).NormalizeBoundary(); - DiyFp mi = (f == kDpHiddenBit) ? DiyFp((f << 2) - 1, e - 2) : DiyFp((f << 1) - 1, e - 1); - mi.f <<= mi.e - pl.e; - mi.e = pl.e; - *plus = pl; - *minus = mi; - } - - double ToDouble() const { - union { - double d; - uint64_t u64; - }u; - CEREAL_RAPIDJSON_ASSERT(f <= kDpHiddenBit + kDpSignificandMask); - if (e < kDpDenormalExponent) { - // Underflow. - return 0.0; - } - if (e >= kDpMaxExponent) { - // Overflow. - return std::numeric_limits::infinity(); - } - const uint64_t be = (e == kDpDenormalExponent && (f & kDpHiddenBit) == 0) ? 0 : - static_cast(e + kDpExponentBias); - u.u64 = (f & kDpSignificandMask) | (be << kDpSignificandSize); - return u.d; - } - - static const int kDiySignificandSize = 64; - static const int kDpSignificandSize = 52; - static const int kDpExponentBias = 0x3FF + kDpSignificandSize; - static const int kDpMaxExponent = 0x7FF - kDpExponentBias; - static const int kDpMinExponent = -kDpExponentBias; - static const int kDpDenormalExponent = -kDpExponentBias + 1; - static const uint64_t kDpExponentMask = CEREAL_RAPIDJSON_UINT64_C2(0x7FF00000, 0x00000000); - static const uint64_t kDpSignificandMask = CEREAL_RAPIDJSON_UINT64_C2(0x000FFFFF, 0xFFFFFFFF); - static const uint64_t kDpHiddenBit = CEREAL_RAPIDJSON_UINT64_C2(0x00100000, 0x00000000); - - uint64_t f; - int e; -}; - -inline DiyFp GetCachedPowerByIndex(size_t index) { - // 10^-348, 10^-340, ..., 10^340 - static const uint64_t kCachedPowers_F[] = { - CEREAL_RAPIDJSON_UINT64_C2(0xfa8fd5a0, 0x081c0288), CEREAL_RAPIDJSON_UINT64_C2(0xbaaee17f, 0xa23ebf76), - CEREAL_RAPIDJSON_UINT64_C2(0x8b16fb20, 0x3055ac76), CEREAL_RAPIDJSON_UINT64_C2(0xcf42894a, 0x5dce35ea), - CEREAL_RAPIDJSON_UINT64_C2(0x9a6bb0aa, 0x55653b2d), CEREAL_RAPIDJSON_UINT64_C2(0xe61acf03, 0x3d1a45df), - CEREAL_RAPIDJSON_UINT64_C2(0xab70fe17, 0xc79ac6ca), CEREAL_RAPIDJSON_UINT64_C2(0xff77b1fc, 0xbebcdc4f), - CEREAL_RAPIDJSON_UINT64_C2(0xbe5691ef, 0x416bd60c), CEREAL_RAPIDJSON_UINT64_C2(0x8dd01fad, 0x907ffc3c), - CEREAL_RAPIDJSON_UINT64_C2(0xd3515c28, 0x31559a83), CEREAL_RAPIDJSON_UINT64_C2(0x9d71ac8f, 0xada6c9b5), - CEREAL_RAPIDJSON_UINT64_C2(0xea9c2277, 0x23ee8bcb), CEREAL_RAPIDJSON_UINT64_C2(0xaecc4991, 0x4078536d), - CEREAL_RAPIDJSON_UINT64_C2(0x823c1279, 0x5db6ce57), CEREAL_RAPIDJSON_UINT64_C2(0xc2109436, 0x4dfb5637), - CEREAL_RAPIDJSON_UINT64_C2(0x9096ea6f, 0x3848984f), CEREAL_RAPIDJSON_UINT64_C2(0xd77485cb, 0x25823ac7), - CEREAL_RAPIDJSON_UINT64_C2(0xa086cfcd, 0x97bf97f4), CEREAL_RAPIDJSON_UINT64_C2(0xef340a98, 0x172aace5), - CEREAL_RAPIDJSON_UINT64_C2(0xb23867fb, 0x2a35b28e), CEREAL_RAPIDJSON_UINT64_C2(0x84c8d4df, 0xd2c63f3b), - CEREAL_RAPIDJSON_UINT64_C2(0xc5dd4427, 0x1ad3cdba), CEREAL_RAPIDJSON_UINT64_C2(0x936b9fce, 0xbb25c996), - CEREAL_RAPIDJSON_UINT64_C2(0xdbac6c24, 0x7d62a584), CEREAL_RAPIDJSON_UINT64_C2(0xa3ab6658, 0x0d5fdaf6), - CEREAL_RAPIDJSON_UINT64_C2(0xf3e2f893, 0xdec3f126), CEREAL_RAPIDJSON_UINT64_C2(0xb5b5ada8, 0xaaff80b8), - CEREAL_RAPIDJSON_UINT64_C2(0x87625f05, 0x6c7c4a8b), CEREAL_RAPIDJSON_UINT64_C2(0xc9bcff60, 0x34c13053), - CEREAL_RAPIDJSON_UINT64_C2(0x964e858c, 0x91ba2655), CEREAL_RAPIDJSON_UINT64_C2(0xdff97724, 0x70297ebd), - CEREAL_RAPIDJSON_UINT64_C2(0xa6dfbd9f, 0xb8e5b88f), CEREAL_RAPIDJSON_UINT64_C2(0xf8a95fcf, 0x88747d94), - CEREAL_RAPIDJSON_UINT64_C2(0xb9447093, 0x8fa89bcf), CEREAL_RAPIDJSON_UINT64_C2(0x8a08f0f8, 0xbf0f156b), - CEREAL_RAPIDJSON_UINT64_C2(0xcdb02555, 0x653131b6), CEREAL_RAPIDJSON_UINT64_C2(0x993fe2c6, 0xd07b7fac), - CEREAL_RAPIDJSON_UINT64_C2(0xe45c10c4, 0x2a2b3b06), CEREAL_RAPIDJSON_UINT64_C2(0xaa242499, 0x697392d3), - CEREAL_RAPIDJSON_UINT64_C2(0xfd87b5f2, 0x8300ca0e), CEREAL_RAPIDJSON_UINT64_C2(0xbce50864, 0x92111aeb), - CEREAL_RAPIDJSON_UINT64_C2(0x8cbccc09, 0x6f5088cc), CEREAL_RAPIDJSON_UINT64_C2(0xd1b71758, 0xe219652c), - CEREAL_RAPIDJSON_UINT64_C2(0x9c400000, 0x00000000), CEREAL_RAPIDJSON_UINT64_C2(0xe8d4a510, 0x00000000), - CEREAL_RAPIDJSON_UINT64_C2(0xad78ebc5, 0xac620000), CEREAL_RAPIDJSON_UINT64_C2(0x813f3978, 0xf8940984), - CEREAL_RAPIDJSON_UINT64_C2(0xc097ce7b, 0xc90715b3), CEREAL_RAPIDJSON_UINT64_C2(0x8f7e32ce, 0x7bea5c70), - CEREAL_RAPIDJSON_UINT64_C2(0xd5d238a4, 0xabe98068), CEREAL_RAPIDJSON_UINT64_C2(0x9f4f2726, 0x179a2245), - CEREAL_RAPIDJSON_UINT64_C2(0xed63a231, 0xd4c4fb27), CEREAL_RAPIDJSON_UINT64_C2(0xb0de6538, 0x8cc8ada8), - CEREAL_RAPIDJSON_UINT64_C2(0x83c7088e, 0x1aab65db), CEREAL_RAPIDJSON_UINT64_C2(0xc45d1df9, 0x42711d9a), - CEREAL_RAPIDJSON_UINT64_C2(0x924d692c, 0xa61be758), CEREAL_RAPIDJSON_UINT64_C2(0xda01ee64, 0x1a708dea), - CEREAL_RAPIDJSON_UINT64_C2(0xa26da399, 0x9aef774a), CEREAL_RAPIDJSON_UINT64_C2(0xf209787b, 0xb47d6b85), - CEREAL_RAPIDJSON_UINT64_C2(0xb454e4a1, 0x79dd1877), CEREAL_RAPIDJSON_UINT64_C2(0x865b8692, 0x5b9bc5c2), - CEREAL_RAPIDJSON_UINT64_C2(0xc83553c5, 0xc8965d3d), CEREAL_RAPIDJSON_UINT64_C2(0x952ab45c, 0xfa97a0b3), - CEREAL_RAPIDJSON_UINT64_C2(0xde469fbd, 0x99a05fe3), CEREAL_RAPIDJSON_UINT64_C2(0xa59bc234, 0xdb398c25), - CEREAL_RAPIDJSON_UINT64_C2(0xf6c69a72, 0xa3989f5c), CEREAL_RAPIDJSON_UINT64_C2(0xb7dcbf53, 0x54e9bece), - CEREAL_RAPIDJSON_UINT64_C2(0x88fcf317, 0xf22241e2), CEREAL_RAPIDJSON_UINT64_C2(0xcc20ce9b, 0xd35c78a5), - CEREAL_RAPIDJSON_UINT64_C2(0x98165af3, 0x7b2153df), CEREAL_RAPIDJSON_UINT64_C2(0xe2a0b5dc, 0x971f303a), - CEREAL_RAPIDJSON_UINT64_C2(0xa8d9d153, 0x5ce3b396), CEREAL_RAPIDJSON_UINT64_C2(0xfb9b7cd9, 0xa4a7443c), - CEREAL_RAPIDJSON_UINT64_C2(0xbb764c4c, 0xa7a44410), CEREAL_RAPIDJSON_UINT64_C2(0x8bab8eef, 0xb6409c1a), - CEREAL_RAPIDJSON_UINT64_C2(0xd01fef10, 0xa657842c), CEREAL_RAPIDJSON_UINT64_C2(0x9b10a4e5, 0xe9913129), - CEREAL_RAPIDJSON_UINT64_C2(0xe7109bfb, 0xa19c0c9d), CEREAL_RAPIDJSON_UINT64_C2(0xac2820d9, 0x623bf429), - CEREAL_RAPIDJSON_UINT64_C2(0x80444b5e, 0x7aa7cf85), CEREAL_RAPIDJSON_UINT64_C2(0xbf21e440, 0x03acdd2d), - CEREAL_RAPIDJSON_UINT64_C2(0x8e679c2f, 0x5e44ff8f), CEREAL_RAPIDJSON_UINT64_C2(0xd433179d, 0x9c8cb841), - CEREAL_RAPIDJSON_UINT64_C2(0x9e19db92, 0xb4e31ba9), CEREAL_RAPIDJSON_UINT64_C2(0xeb96bf6e, 0xbadf77d9), - CEREAL_RAPIDJSON_UINT64_C2(0xaf87023b, 0x9bf0ee6b) - }; - static const int16_t kCachedPowers_E[] = { - -1220, -1193, -1166, -1140, -1113, -1087, -1060, -1034, -1007, -980, - -954, -927, -901, -874, -847, -821, -794, -768, -741, -715, - -688, -661, -635, -608, -582, -555, -529, -502, -475, -449, - -422, -396, -369, -343, -316, -289, -263, -236, -210, -183, - -157, -130, -103, -77, -50, -24, 3, 30, 56, 83, - 109, 136, 162, 189, 216, 242, 269, 295, 322, 348, - 375, 402, 428, 455, 481, 508, 534, 561, 588, 614, - 641, 667, 694, 720, 747, 774, 800, 827, 853, 880, - 907, 933, 960, 986, 1013, 1039, 1066 - }; - CEREAL_RAPIDJSON_ASSERT(index < 87); - return DiyFp(kCachedPowers_F[index], kCachedPowers_E[index]); -} - -inline DiyFp GetCachedPower(int e, int* K) { - - //int k = static_cast(ceil((-61 - e) * 0.30102999566398114)) + 374; - double dk = (-61 - e) * 0.30102999566398114 + 347; // dk must be positive, so can do ceiling in positive - int k = static_cast(dk); - if (dk - k > 0.0) - k++; - - unsigned index = static_cast((k >> 3) + 1); - *K = -(-348 + static_cast(index << 3)); // decimal exponent no need lookup table - - return GetCachedPowerByIndex(index); -} - -inline DiyFp GetCachedPower10(int exp, int *outExp) { - CEREAL_RAPIDJSON_ASSERT(exp >= -348); - unsigned index = static_cast(exp + 348) / 8u; - *outExp = -348 + static_cast(index) * 8; - return GetCachedPowerByIndex(index); -} - -#ifdef __GNUC__ -CEREAL_RAPIDJSON_DIAG_POP -#endif - -#ifdef __clang__ -CEREAL_RAPIDJSON_DIAG_POP -CEREAL_RAPIDJSON_DIAG_OFF(padded) -#endif - -} // namespace internal -CEREAL_RAPIDJSON_NAMESPACE_END - -#endif // CEREAL_RAPIDJSON_DIYFP_H_ diff --git a/lib/cereal-1.3.0/include/cereal/external/rapidjson/internal/dtoa.h b/lib/cereal-1.3.0/include/cereal/external/rapidjson/internal/dtoa.h deleted file mode 100644 index ea62b349c..000000000 --- a/lib/cereal-1.3.0/include/cereal/external/rapidjson/internal/dtoa.h +++ /dev/null @@ -1,245 +0,0 @@ -// Tencent is pleased to support the open source community by making RapidJSON available. -// -// Copyright (C) 2015 THL A29 Limited, a Tencent company, and Milo Yip. All rights reserved. -// -// Licensed under the MIT License (the "License"); you may not use this file except -// in compliance with the License. You may obtain a copy of the License at -// -// http://opensource.org/licenses/MIT -// -// Unless required by applicable law or agreed to in writing, software distributed -// under the License is distributed on an "AS IS" BASIS, WITHOUT WARRANTIES OR -// CONDITIONS OF ANY KIND, either express or implied. See the License for the -// specific language governing permissions and limitations under the License. - -// This is a C++ header-only implementation of Grisu2 algorithm from the publication: -// Loitsch, Florian. "Printing floating-point numbers quickly and accurately with -// integers." ACM Sigplan Notices 45.6 (2010): 233-243. - -#ifndef CEREAL_RAPIDJSON_DTOA_ -#define CEREAL_RAPIDJSON_DTOA_ - -#include "itoa.h" // GetDigitsLut() -#include "diyfp.h" -#include "ieee754.h" - -CEREAL_RAPIDJSON_NAMESPACE_BEGIN -namespace internal { - -#ifdef __GNUC__ -CEREAL_RAPIDJSON_DIAG_PUSH -CEREAL_RAPIDJSON_DIAG_OFF(effc++) -CEREAL_RAPIDJSON_DIAG_OFF(array-bounds) // some gcc versions generate wrong warnings https://gcc.gnu.org/bugzilla/show_bug.cgi?id=59124 -#endif - -inline void GrisuRound(char* buffer, int len, uint64_t delta, uint64_t rest, uint64_t ten_kappa, uint64_t wp_w) { - while (rest < wp_w && delta - rest >= ten_kappa && - (rest + ten_kappa < wp_w || /// closer - wp_w - rest > rest + ten_kappa - wp_w)) { - buffer[len - 1]--; - rest += ten_kappa; - } -} - -inline int CountDecimalDigit32(uint32_t n) { - // Simple pure C++ implementation was faster than __builtin_clz version in this situation. - if (n < 10) return 1; - if (n < 100) return 2; - if (n < 1000) return 3; - if (n < 10000) return 4; - if (n < 100000) return 5; - if (n < 1000000) return 6; - if (n < 10000000) return 7; - if (n < 100000000) return 8; - // Will not reach 10 digits in DigitGen() - //if (n < 1000000000) return 9; - //return 10; - return 9; -} - -inline void DigitGen(const DiyFp& W, const DiyFp& Mp, uint64_t delta, char* buffer, int* len, int* K) { - static const uint32_t kPow10[] = { 1, 10, 100, 1000, 10000, 100000, 1000000, 10000000, 100000000, 1000000000 }; - const DiyFp one(uint64_t(1) << -Mp.e, Mp.e); - const DiyFp wp_w = Mp - W; - uint32_t p1 = static_cast(Mp.f >> -one.e); - uint64_t p2 = Mp.f & (one.f - 1); - int kappa = CountDecimalDigit32(p1); // kappa in [0, 9] - *len = 0; - - while (kappa > 0) { - uint32_t d = 0; - switch (kappa) { - case 9: d = p1 / 100000000; p1 %= 100000000; break; - case 8: d = p1 / 10000000; p1 %= 10000000; break; - case 7: d = p1 / 1000000; p1 %= 1000000; break; - case 6: d = p1 / 100000; p1 %= 100000; break; - case 5: d = p1 / 10000; p1 %= 10000; break; - case 4: d = p1 / 1000; p1 %= 1000; break; - case 3: d = p1 / 100; p1 %= 100; break; - case 2: d = p1 / 10; p1 %= 10; break; - case 1: d = p1; p1 = 0; break; - default:; - } - if (d || *len) - buffer[(*len)++] = static_cast('0' + static_cast(d)); - kappa--; - uint64_t tmp = (static_cast(p1) << -one.e) + p2; - if (tmp <= delta) { - *K += kappa; - GrisuRound(buffer, *len, delta, tmp, static_cast(kPow10[kappa]) << -one.e, wp_w.f); - return; - } - } - - // kappa = 0 - for (;;) { - p2 *= 10; - delta *= 10; - char d = static_cast(p2 >> -one.e); - if (d || *len) - buffer[(*len)++] = static_cast('0' + d); - p2 &= one.f - 1; - kappa--; - if (p2 < delta) { - *K += kappa; - int index = -kappa; - GrisuRound(buffer, *len, delta, p2, one.f, wp_w.f * (index < 9 ? kPow10[index] : 0)); - return; - } - } -} - -inline void Grisu2(double value, char* buffer, int* length, int* K) { - const DiyFp v(value); - DiyFp w_m, w_p; - v.NormalizedBoundaries(&w_m, &w_p); - - const DiyFp c_mk = GetCachedPower(w_p.e, K); - const DiyFp W = v.Normalize() * c_mk; - DiyFp Wp = w_p * c_mk; - DiyFp Wm = w_m * c_mk; - Wm.f++; - Wp.f--; - DigitGen(W, Wp, Wp.f - Wm.f, buffer, length, K); -} - -inline char* WriteExponent(int K, char* buffer) { - if (K < 0) { - *buffer++ = '-'; - K = -K; - } - - if (K >= 100) { - *buffer++ = static_cast('0' + static_cast(K / 100)); - K %= 100; - const char* d = GetDigitsLut() + K * 2; - *buffer++ = d[0]; - *buffer++ = d[1]; - } - else if (K >= 10) { - const char* d = GetDigitsLut() + K * 2; - *buffer++ = d[0]; - *buffer++ = d[1]; - } - else - *buffer++ = static_cast('0' + static_cast(K)); - - return buffer; -} - -inline char* Prettify(char* buffer, int length, int k, int maxDecimalPlaces) { - const int kk = length + k; // 10^(kk-1) <= v < 10^kk - - if (0 <= k && kk <= 21) { - // 1234e7 -> 12340000000 - for (int i = length; i < kk; i++) - buffer[i] = '0'; - buffer[kk] = '.'; - buffer[kk + 1] = '0'; - return &buffer[kk + 2]; - } - else if (0 < kk && kk <= 21) { - // 1234e-2 -> 12.34 - std::memmove(&buffer[kk + 1], &buffer[kk], static_cast(length - kk)); - buffer[kk] = '.'; - if (0 > k + maxDecimalPlaces) { - // When maxDecimalPlaces = 2, 1.2345 -> 1.23, 1.102 -> 1.1 - // Remove extra trailing zeros (at least one) after truncation. - for (int i = kk + maxDecimalPlaces; i > kk + 1; i--) - if (buffer[i] != '0') - return &buffer[i + 1]; - return &buffer[kk + 2]; // Reserve one zero - } - else - return &buffer[length + 1]; - } - else if (-6 < kk && kk <= 0) { - // 1234e-6 -> 0.001234 - const int offset = 2 - kk; - std::memmove(&buffer[offset], &buffer[0], static_cast(length)); - buffer[0] = '0'; - buffer[1] = '.'; - for (int i = 2; i < offset; i++) - buffer[i] = '0'; - if (length - kk > maxDecimalPlaces) { - // When maxDecimalPlaces = 2, 0.123 -> 0.12, 0.102 -> 0.1 - // Remove extra trailing zeros (at least one) after truncation. - for (int i = maxDecimalPlaces + 1; i > 2; i--) - if (buffer[i] != '0') - return &buffer[i + 1]; - return &buffer[3]; // Reserve one zero - } - else - return &buffer[length + offset]; - } - else if (kk < -maxDecimalPlaces) { - // Truncate to zero - buffer[0] = '0'; - buffer[1] = '.'; - buffer[2] = '0'; - return &buffer[3]; - } - else if (length == 1) { - // 1e30 - buffer[1] = 'e'; - return WriteExponent(kk - 1, &buffer[2]); - } - else { - // 1234e30 -> 1.234e33 - std::memmove(&buffer[2], &buffer[1], static_cast(length - 1)); - buffer[1] = '.'; - buffer[length + 1] = 'e'; - return WriteExponent(kk - 1, &buffer[0 + length + 2]); - } -} - -inline char* dtoa(double value, char* buffer, int maxDecimalPlaces = 324) { - CEREAL_RAPIDJSON_ASSERT(maxDecimalPlaces >= 1); - Double d(value); - if (d.IsZero()) { - if (d.Sign()) - *buffer++ = '-'; // -0.0, Issue #289 - buffer[0] = '0'; - buffer[1] = '.'; - buffer[2] = '0'; - return &buffer[3]; - } - else { - if (value < 0) { - *buffer++ = '-'; - value = -value; - } - int length, K; - Grisu2(value, buffer, &length, &K); - return Prettify(buffer, length, K, maxDecimalPlaces); - } -} - -#ifdef __GNUC__ -CEREAL_RAPIDJSON_DIAG_POP -#endif - -} // namespace internal -CEREAL_RAPIDJSON_NAMESPACE_END - -#endif // CEREAL_RAPIDJSON_DTOA_ diff --git a/lib/cereal-1.3.0/include/cereal/external/rapidjson/internal/ieee754.h b/lib/cereal-1.3.0/include/cereal/external/rapidjson/internal/ieee754.h deleted file mode 100644 index 6730dfdc5..000000000 --- a/lib/cereal-1.3.0/include/cereal/external/rapidjson/internal/ieee754.h +++ /dev/null @@ -1,78 +0,0 @@ -// Tencent is pleased to support the open source community by making RapidJSON available. -// -// Copyright (C) 2015 THL A29 Limited, a Tencent company, and Milo Yip. All rights reserved. -// -// Licensed under the MIT License (the "License"); you may not use this file except -// in compliance with the License. You may obtain a copy of the License at -// -// http://opensource.org/licenses/MIT -// -// Unless required by applicable law or agreed to in writing, software distributed -// under the License is distributed on an "AS IS" BASIS, WITHOUT WARRANTIES OR -// CONDITIONS OF ANY KIND, either express or implied. See the License for the -// specific language governing permissions and limitations under the License. - -#ifndef CEREAL_RAPIDJSON_IEEE754_ -#define CEREAL_RAPIDJSON_IEEE754_ - -#include "../rapidjson.h" - -CEREAL_RAPIDJSON_NAMESPACE_BEGIN -namespace internal { - -class Double { -public: - Double() {} - Double(double d) : d_(d) {} - Double(uint64_t u) : u_(u) {} - - double Value() const { return d_; } - uint64_t Uint64Value() const { return u_; } - - double NextPositiveDouble() const { - CEREAL_RAPIDJSON_ASSERT(!Sign()); - return Double(u_ + 1).Value(); - } - - bool Sign() const { return (u_ & kSignMask) != 0; } - uint64_t Significand() const { return u_ & kSignificandMask; } - int Exponent() const { return static_cast(((u_ & kExponentMask) >> kSignificandSize) - kExponentBias); } - - bool IsNan() const { return (u_ & kExponentMask) == kExponentMask && Significand() != 0; } - bool IsInf() const { return (u_ & kExponentMask) == kExponentMask && Significand() == 0; } - bool IsNanOrInf() const { return (u_ & kExponentMask) == kExponentMask; } - bool IsNormal() const { return (u_ & kExponentMask) != 0 || Significand() == 0; } - bool IsZero() const { return (u_ & (kExponentMask | kSignificandMask)) == 0; } - - uint64_t IntegerSignificand() const { return IsNormal() ? Significand() | kHiddenBit : Significand(); } - int IntegerExponent() const { return (IsNormal() ? Exponent() : kDenormalExponent) - kSignificandSize; } - uint64_t ToBias() const { return (u_ & kSignMask) ? ~u_ + 1 : u_ | kSignMask; } - - static int EffectiveSignificandSize(int order) { - if (order >= -1021) - return 53; - else if (order <= -1074) - return 0; - else - return order + 1074; - } - -private: - static const int kSignificandSize = 52; - static const int kExponentBias = 0x3FF; - static const int kDenormalExponent = 1 - kExponentBias; - static const uint64_t kSignMask = CEREAL_RAPIDJSON_UINT64_C2(0x80000000, 0x00000000); - static const uint64_t kExponentMask = CEREAL_RAPIDJSON_UINT64_C2(0x7FF00000, 0x00000000); - static const uint64_t kSignificandMask = CEREAL_RAPIDJSON_UINT64_C2(0x000FFFFF, 0xFFFFFFFF); - static const uint64_t kHiddenBit = CEREAL_RAPIDJSON_UINT64_C2(0x00100000, 0x00000000); - - union { - double d_; - uint64_t u_; - }; -}; - -} // namespace internal -CEREAL_RAPIDJSON_NAMESPACE_END - -#endif // CEREAL_RAPIDJSON_IEEE754_ diff --git a/lib/cereal-1.3.0/include/cereal/external/rapidjson/internal/itoa.h b/lib/cereal-1.3.0/include/cereal/external/rapidjson/internal/itoa.h deleted file mode 100644 index f04e3fa83..000000000 --- a/lib/cereal-1.3.0/include/cereal/external/rapidjson/internal/itoa.h +++ /dev/null @@ -1,308 +0,0 @@ -// Tencent is pleased to support the open source community by making RapidJSON available. -// -// Copyright (C) 2015 THL A29 Limited, a Tencent company, and Milo Yip. All rights reserved. -// -// Licensed under the MIT License (the "License"); you may not use this file except -// in compliance with the License. You may obtain a copy of the License at -// -// http://opensource.org/licenses/MIT -// -// Unless required by applicable law or agreed to in writing, software distributed -// under the License is distributed on an "AS IS" BASIS, WITHOUT WARRANTIES OR -// CONDITIONS OF ANY KIND, either express or implied. See the License for the -// specific language governing permissions and limitations under the License. - -#ifndef CEREAL_RAPIDJSON_ITOA_ -#define CEREAL_RAPIDJSON_ITOA_ - -#include "../rapidjson.h" - -CEREAL_RAPIDJSON_NAMESPACE_BEGIN -namespace internal { - -inline const char* GetDigitsLut() { - static const char cDigitsLut[200] = { - '0','0','0','1','0','2','0','3','0','4','0','5','0','6','0','7','0','8','0','9', - '1','0','1','1','1','2','1','3','1','4','1','5','1','6','1','7','1','8','1','9', - '2','0','2','1','2','2','2','3','2','4','2','5','2','6','2','7','2','8','2','9', - '3','0','3','1','3','2','3','3','3','4','3','5','3','6','3','7','3','8','3','9', - '4','0','4','1','4','2','4','3','4','4','4','5','4','6','4','7','4','8','4','9', - '5','0','5','1','5','2','5','3','5','4','5','5','5','6','5','7','5','8','5','9', - '6','0','6','1','6','2','6','3','6','4','6','5','6','6','6','7','6','8','6','9', - '7','0','7','1','7','2','7','3','7','4','7','5','7','6','7','7','7','8','7','9', - '8','0','8','1','8','2','8','3','8','4','8','5','8','6','8','7','8','8','8','9', - '9','0','9','1','9','2','9','3','9','4','9','5','9','6','9','7','9','8','9','9' - }; - return cDigitsLut; -} - -inline char* u32toa(uint32_t value, char* buffer) { - CEREAL_RAPIDJSON_ASSERT(buffer != 0); - - const char* cDigitsLut = GetDigitsLut(); - - if (value < 10000) { - const uint32_t d1 = (value / 100) << 1; - const uint32_t d2 = (value % 100) << 1; - - if (value >= 1000) - *buffer++ = cDigitsLut[d1]; - if (value >= 100) - *buffer++ = cDigitsLut[d1 + 1]; - if (value >= 10) - *buffer++ = cDigitsLut[d2]; - *buffer++ = cDigitsLut[d2 + 1]; - } - else if (value < 100000000) { - // value = bbbbcccc - const uint32_t b = value / 10000; - const uint32_t c = value % 10000; - - const uint32_t d1 = (b / 100) << 1; - const uint32_t d2 = (b % 100) << 1; - - const uint32_t d3 = (c / 100) << 1; - const uint32_t d4 = (c % 100) << 1; - - if (value >= 10000000) - *buffer++ = cDigitsLut[d1]; - if (value >= 1000000) - *buffer++ = cDigitsLut[d1 + 1]; - if (value >= 100000) - *buffer++ = cDigitsLut[d2]; - *buffer++ = cDigitsLut[d2 + 1]; - - *buffer++ = cDigitsLut[d3]; - *buffer++ = cDigitsLut[d3 + 1]; - *buffer++ = cDigitsLut[d4]; - *buffer++ = cDigitsLut[d4 + 1]; - } - else { - // value = aabbbbcccc in decimal - - const uint32_t a = value / 100000000; // 1 to 42 - value %= 100000000; - - if (a >= 10) { - const unsigned i = a << 1; - *buffer++ = cDigitsLut[i]; - *buffer++ = cDigitsLut[i + 1]; - } - else - *buffer++ = static_cast('0' + static_cast(a)); - - const uint32_t b = value / 10000; // 0 to 9999 - const uint32_t c = value % 10000; // 0 to 9999 - - const uint32_t d1 = (b / 100) << 1; - const uint32_t d2 = (b % 100) << 1; - - const uint32_t d3 = (c / 100) << 1; - const uint32_t d4 = (c % 100) << 1; - - *buffer++ = cDigitsLut[d1]; - *buffer++ = cDigitsLut[d1 + 1]; - *buffer++ = cDigitsLut[d2]; - *buffer++ = cDigitsLut[d2 + 1]; - *buffer++ = cDigitsLut[d3]; - *buffer++ = cDigitsLut[d3 + 1]; - *buffer++ = cDigitsLut[d4]; - *buffer++ = cDigitsLut[d4 + 1]; - } - return buffer; -} - -inline char* i32toa(int32_t value, char* buffer) { - CEREAL_RAPIDJSON_ASSERT(buffer != 0); - uint32_t u = static_cast(value); - if (value < 0) { - *buffer++ = '-'; - u = ~u + 1; - } - - return u32toa(u, buffer); -} - -inline char* u64toa(uint64_t value, char* buffer) { - CEREAL_RAPIDJSON_ASSERT(buffer != 0); - const char* cDigitsLut = GetDigitsLut(); - const uint64_t kTen8 = 100000000; - const uint64_t kTen9 = kTen8 * 10; - const uint64_t kTen10 = kTen8 * 100; - const uint64_t kTen11 = kTen8 * 1000; - const uint64_t kTen12 = kTen8 * 10000; - const uint64_t kTen13 = kTen8 * 100000; - const uint64_t kTen14 = kTen8 * 1000000; - const uint64_t kTen15 = kTen8 * 10000000; - const uint64_t kTen16 = kTen8 * kTen8; - - if (value < kTen8) { - uint32_t v = static_cast(value); - if (v < 10000) { - const uint32_t d1 = (v / 100) << 1; - const uint32_t d2 = (v % 100) << 1; - - if (v >= 1000) - *buffer++ = cDigitsLut[d1]; - if (v >= 100) - *buffer++ = cDigitsLut[d1 + 1]; - if (v >= 10) - *buffer++ = cDigitsLut[d2]; - *buffer++ = cDigitsLut[d2 + 1]; - } - else { - // value = bbbbcccc - const uint32_t b = v / 10000; - const uint32_t c = v % 10000; - - const uint32_t d1 = (b / 100) << 1; - const uint32_t d2 = (b % 100) << 1; - - const uint32_t d3 = (c / 100) << 1; - const uint32_t d4 = (c % 100) << 1; - - if (value >= 10000000) - *buffer++ = cDigitsLut[d1]; - if (value >= 1000000) - *buffer++ = cDigitsLut[d1 + 1]; - if (value >= 100000) - *buffer++ = cDigitsLut[d2]; - *buffer++ = cDigitsLut[d2 + 1]; - - *buffer++ = cDigitsLut[d3]; - *buffer++ = cDigitsLut[d3 + 1]; - *buffer++ = cDigitsLut[d4]; - *buffer++ = cDigitsLut[d4 + 1]; - } - } - else if (value < kTen16) { - const uint32_t v0 = static_cast(value / kTen8); - const uint32_t v1 = static_cast(value % kTen8); - - const uint32_t b0 = v0 / 10000; - const uint32_t c0 = v0 % 10000; - - const uint32_t d1 = (b0 / 100) << 1; - const uint32_t d2 = (b0 % 100) << 1; - - const uint32_t d3 = (c0 / 100) << 1; - const uint32_t d4 = (c0 % 100) << 1; - - const uint32_t b1 = v1 / 10000; - const uint32_t c1 = v1 % 10000; - - const uint32_t d5 = (b1 / 100) << 1; - const uint32_t d6 = (b1 % 100) << 1; - - const uint32_t d7 = (c1 / 100) << 1; - const uint32_t d8 = (c1 % 100) << 1; - - if (value >= kTen15) - *buffer++ = cDigitsLut[d1]; - if (value >= kTen14) - *buffer++ = cDigitsLut[d1 + 1]; - if (value >= kTen13) - *buffer++ = cDigitsLut[d2]; - if (value >= kTen12) - *buffer++ = cDigitsLut[d2 + 1]; - if (value >= kTen11) - *buffer++ = cDigitsLut[d3]; - if (value >= kTen10) - *buffer++ = cDigitsLut[d3 + 1]; - if (value >= kTen9) - *buffer++ = cDigitsLut[d4]; - - *buffer++ = cDigitsLut[d4 + 1]; - *buffer++ = cDigitsLut[d5]; - *buffer++ = cDigitsLut[d5 + 1]; - *buffer++ = cDigitsLut[d6]; - *buffer++ = cDigitsLut[d6 + 1]; - *buffer++ = cDigitsLut[d7]; - *buffer++ = cDigitsLut[d7 + 1]; - *buffer++ = cDigitsLut[d8]; - *buffer++ = cDigitsLut[d8 + 1]; - } - else { - const uint32_t a = static_cast(value / kTen16); // 1 to 1844 - value %= kTen16; - - if (a < 10) - *buffer++ = static_cast('0' + static_cast(a)); - else if (a < 100) { - const uint32_t i = a << 1; - *buffer++ = cDigitsLut[i]; - *buffer++ = cDigitsLut[i + 1]; - } - else if (a < 1000) { - *buffer++ = static_cast('0' + static_cast(a / 100)); - - const uint32_t i = (a % 100) << 1; - *buffer++ = cDigitsLut[i]; - *buffer++ = cDigitsLut[i + 1]; - } - else { - const uint32_t i = (a / 100) << 1; - const uint32_t j = (a % 100) << 1; - *buffer++ = cDigitsLut[i]; - *buffer++ = cDigitsLut[i + 1]; - *buffer++ = cDigitsLut[j]; - *buffer++ = cDigitsLut[j + 1]; - } - - const uint32_t v0 = static_cast(value / kTen8); - const uint32_t v1 = static_cast(value % kTen8); - - const uint32_t b0 = v0 / 10000; - const uint32_t c0 = v0 % 10000; - - const uint32_t d1 = (b0 / 100) << 1; - const uint32_t d2 = (b0 % 100) << 1; - - const uint32_t d3 = (c0 / 100) << 1; - const uint32_t d4 = (c0 % 100) << 1; - - const uint32_t b1 = v1 / 10000; - const uint32_t c1 = v1 % 10000; - - const uint32_t d5 = (b1 / 100) << 1; - const uint32_t d6 = (b1 % 100) << 1; - - const uint32_t d7 = (c1 / 100) << 1; - const uint32_t d8 = (c1 % 100) << 1; - - *buffer++ = cDigitsLut[d1]; - *buffer++ = cDigitsLut[d1 + 1]; - *buffer++ = cDigitsLut[d2]; - *buffer++ = cDigitsLut[d2 + 1]; - *buffer++ = cDigitsLut[d3]; - *buffer++ = cDigitsLut[d3 + 1]; - *buffer++ = cDigitsLut[d4]; - *buffer++ = cDigitsLut[d4 + 1]; - *buffer++ = cDigitsLut[d5]; - *buffer++ = cDigitsLut[d5 + 1]; - *buffer++ = cDigitsLut[d6]; - *buffer++ = cDigitsLut[d6 + 1]; - *buffer++ = cDigitsLut[d7]; - *buffer++ = cDigitsLut[d7 + 1]; - *buffer++ = cDigitsLut[d8]; - *buffer++ = cDigitsLut[d8 + 1]; - } - - return buffer; -} - -inline char* i64toa(int64_t value, char* buffer) { - CEREAL_RAPIDJSON_ASSERT(buffer != 0); - uint64_t u = static_cast(value); - if (value < 0) { - *buffer++ = '-'; - u = ~u + 1; - } - - return u64toa(u, buffer); -} - -} // namespace internal -CEREAL_RAPIDJSON_NAMESPACE_END - -#endif // CEREAL_RAPIDJSON_ITOA_ diff --git a/lib/cereal-1.3.0/include/cereal/external/rapidjson/internal/meta.h b/lib/cereal-1.3.0/include/cereal/external/rapidjson/internal/meta.h deleted file mode 100644 index f511ff8ff..000000000 --- a/lib/cereal-1.3.0/include/cereal/external/rapidjson/internal/meta.h +++ /dev/null @@ -1,186 +0,0 @@ -// Tencent is pleased to support the open source community by making RapidJSON available. -// -// Copyright (C) 2015 THL A29 Limited, a Tencent company, and Milo Yip. All rights reserved. -// -// Licensed under the MIT License (the "License"); you may not use this file except -// in compliance with the License. You may obtain a copy of the License at -// -// http://opensource.org/licenses/MIT -// -// Unless required by applicable law or agreed to in writing, software distributed -// under the License is distributed on an "AS IS" BASIS, WITHOUT WARRANTIES OR -// CONDITIONS OF ANY KIND, either express or implied. See the License for the -// specific language governing permissions and limitations under the License. - -#ifndef CEREAL_RAPIDJSON_INTERNAL_META_H_ -#define CEREAL_RAPIDJSON_INTERNAL_META_H_ - -#include "../rapidjson.h" - -#ifdef __GNUC__ -CEREAL_RAPIDJSON_DIAG_PUSH -CEREAL_RAPIDJSON_DIAG_OFF(effc++) -#endif - -#if defined(_MSC_VER) && !defined(__clang__) -CEREAL_RAPIDJSON_DIAG_PUSH -CEREAL_RAPIDJSON_DIAG_OFF(6334) -#endif - -#if CEREAL_RAPIDJSON_HAS_CXX11_TYPETRAITS -#include -#endif - -//@cond CEREAL_RAPIDJSON_INTERNAL -CEREAL_RAPIDJSON_NAMESPACE_BEGIN -namespace internal { - -// Helper to wrap/convert arbitrary types to void, useful for arbitrary type matching -template struct Void { typedef void Type; }; - -/////////////////////////////////////////////////////////////////////////////// -// BoolType, TrueType, FalseType -// -template struct BoolType { - static const bool Value = Cond; - typedef BoolType Type; -}; -typedef BoolType TrueType; -typedef BoolType FalseType; - - -/////////////////////////////////////////////////////////////////////////////// -// SelectIf, BoolExpr, NotExpr, AndExpr, OrExpr -// - -template struct SelectIfImpl { template struct Apply { typedef T1 Type; }; }; -template <> struct SelectIfImpl { template struct Apply { typedef T2 Type; }; }; -template struct SelectIfCond : SelectIfImpl::template Apply {}; -template struct SelectIf : SelectIfCond {}; - -template struct AndExprCond : FalseType {}; -template <> struct AndExprCond : TrueType {}; -template struct OrExprCond : TrueType {}; -template <> struct OrExprCond : FalseType {}; - -template struct BoolExpr : SelectIf::Type {}; -template struct NotExpr : SelectIf::Type {}; -template struct AndExpr : AndExprCond::Type {}; -template struct OrExpr : OrExprCond::Type {}; - - -/////////////////////////////////////////////////////////////////////////////// -// AddConst, MaybeAddConst, RemoveConst -template struct AddConst { typedef const T Type; }; -template struct MaybeAddConst : SelectIfCond {}; -template struct RemoveConst { typedef T Type; }; -template struct RemoveConst { typedef T Type; }; - - -/////////////////////////////////////////////////////////////////////////////// -// IsSame, IsConst, IsMoreConst, IsPointer -// -template struct IsSame : FalseType {}; -template struct IsSame : TrueType {}; - -template struct IsConst : FalseType {}; -template struct IsConst : TrueType {}; - -template -struct IsMoreConst - : AndExpr::Type, typename RemoveConst::Type>, - BoolType::Value >= IsConst::Value> >::Type {}; - -template struct IsPointer : FalseType {}; -template struct IsPointer : TrueType {}; - -/////////////////////////////////////////////////////////////////////////////// -// IsBaseOf -// -#if CEREAL_RAPIDJSON_HAS_CXX11_TYPETRAITS - -template struct IsBaseOf - : BoolType< ::std::is_base_of::value> {}; - -#else // simplified version adopted from Boost - -template struct IsBaseOfImpl { - CEREAL_RAPIDJSON_STATIC_ASSERT(sizeof(B) != 0); - CEREAL_RAPIDJSON_STATIC_ASSERT(sizeof(D) != 0); - - typedef char (&Yes)[1]; - typedef char (&No) [2]; - - template - static Yes Check(const D*, T); - static No Check(const B*, int); - - struct Host { - operator const B*() const; - operator const D*(); - }; - - enum { Value = (sizeof(Check(Host(), 0)) == sizeof(Yes)) }; -}; - -template struct IsBaseOf - : OrExpr, BoolExpr > >::Type {}; - -#endif // CEREAL_RAPIDJSON_HAS_CXX11_TYPETRAITS - - -////////////////////////////////////////////////////////////////////////// -// EnableIf / DisableIf -// -template struct EnableIfCond { typedef T Type; }; -template struct EnableIfCond { /* empty */ }; - -template struct DisableIfCond { typedef T Type; }; -template struct DisableIfCond { /* empty */ }; - -template -struct EnableIf : EnableIfCond {}; - -template -struct DisableIf : DisableIfCond {}; - -// SFINAE helpers -struct SfinaeTag {}; -template struct RemoveSfinaeTag; -template struct RemoveSfinaeTag { typedef T Type; }; - -#define CEREAL_RAPIDJSON_REMOVEFPTR_(type) \ - typename ::CEREAL_RAPIDJSON_NAMESPACE::internal::RemoveSfinaeTag \ - < ::CEREAL_RAPIDJSON_NAMESPACE::internal::SfinaeTag&(*) type>::Type - -#define CEREAL_RAPIDJSON_ENABLEIF(cond) \ - typename ::CEREAL_RAPIDJSON_NAMESPACE::internal::EnableIf \ - ::Type * = NULL - -#define CEREAL_RAPIDJSON_DISABLEIF(cond) \ - typename ::CEREAL_RAPIDJSON_NAMESPACE::internal::DisableIf \ - ::Type * = NULL - -#define CEREAL_RAPIDJSON_ENABLEIF_RETURN(cond,returntype) \ - typename ::CEREAL_RAPIDJSON_NAMESPACE::internal::EnableIf \ - ::Type - -#define CEREAL_RAPIDJSON_DISABLEIF_RETURN(cond,returntype) \ - typename ::CEREAL_RAPIDJSON_NAMESPACE::internal::DisableIf \ - ::Type - -} // namespace internal -CEREAL_RAPIDJSON_NAMESPACE_END -//@endcond - -#if defined(_MSC_VER) && !defined(__clang__) -CEREAL_RAPIDJSON_DIAG_POP -#endif - -#ifdef __GNUC__ -CEREAL_RAPIDJSON_DIAG_POP -#endif - -#endif // CEREAL_RAPIDJSON_INTERNAL_META_H_ diff --git a/lib/cereal-1.3.0/include/cereal/external/rapidjson/internal/pow10.h b/lib/cereal-1.3.0/include/cereal/external/rapidjson/internal/pow10.h deleted file mode 100644 index 7f796a153..000000000 --- a/lib/cereal-1.3.0/include/cereal/external/rapidjson/internal/pow10.h +++ /dev/null @@ -1,55 +0,0 @@ -// Tencent is pleased to support the open source community by making RapidJSON available. -// -// Copyright (C) 2015 THL A29 Limited, a Tencent company, and Milo Yip. All rights reserved. -// -// Licensed under the MIT License (the "License"); you may not use this file except -// in compliance with the License. You may obtain a copy of the License at -// -// http://opensource.org/licenses/MIT -// -// Unless required by applicable law or agreed to in writing, software distributed -// under the License is distributed on an "AS IS" BASIS, WITHOUT WARRANTIES OR -// CONDITIONS OF ANY KIND, either express or implied. See the License for the -// specific language governing permissions and limitations under the License. - -#ifndef CEREAL_RAPIDJSON_POW10_ -#define CEREAL_RAPIDJSON_POW10_ - -#include "../rapidjson.h" - -CEREAL_RAPIDJSON_NAMESPACE_BEGIN -namespace internal { - -//! Computes integer powers of 10 in double (10.0^n). -/*! This function uses lookup table for fast and accurate results. - \param n non-negative exponent. Must <= 308. - \return 10.0^n -*/ -inline double Pow10(int n) { - static const double e[] = { // 1e-0...1e308: 309 * 8 bytes = 2472 bytes - 1e+0, - 1e+1, 1e+2, 1e+3, 1e+4, 1e+5, 1e+6, 1e+7, 1e+8, 1e+9, 1e+10, 1e+11, 1e+12, 1e+13, 1e+14, 1e+15, 1e+16, 1e+17, 1e+18, 1e+19, 1e+20, - 1e+21, 1e+22, 1e+23, 1e+24, 1e+25, 1e+26, 1e+27, 1e+28, 1e+29, 1e+30, 1e+31, 1e+32, 1e+33, 1e+34, 1e+35, 1e+36, 1e+37, 1e+38, 1e+39, 1e+40, - 1e+41, 1e+42, 1e+43, 1e+44, 1e+45, 1e+46, 1e+47, 1e+48, 1e+49, 1e+50, 1e+51, 1e+52, 1e+53, 1e+54, 1e+55, 1e+56, 1e+57, 1e+58, 1e+59, 1e+60, - 1e+61, 1e+62, 1e+63, 1e+64, 1e+65, 1e+66, 1e+67, 1e+68, 1e+69, 1e+70, 1e+71, 1e+72, 1e+73, 1e+74, 1e+75, 1e+76, 1e+77, 1e+78, 1e+79, 1e+80, - 1e+81, 1e+82, 1e+83, 1e+84, 1e+85, 1e+86, 1e+87, 1e+88, 1e+89, 1e+90, 1e+91, 1e+92, 1e+93, 1e+94, 1e+95, 1e+96, 1e+97, 1e+98, 1e+99, 1e+100, - 1e+101,1e+102,1e+103,1e+104,1e+105,1e+106,1e+107,1e+108,1e+109,1e+110,1e+111,1e+112,1e+113,1e+114,1e+115,1e+116,1e+117,1e+118,1e+119,1e+120, - 1e+121,1e+122,1e+123,1e+124,1e+125,1e+126,1e+127,1e+128,1e+129,1e+130,1e+131,1e+132,1e+133,1e+134,1e+135,1e+136,1e+137,1e+138,1e+139,1e+140, - 1e+141,1e+142,1e+143,1e+144,1e+145,1e+146,1e+147,1e+148,1e+149,1e+150,1e+151,1e+152,1e+153,1e+154,1e+155,1e+156,1e+157,1e+158,1e+159,1e+160, - 1e+161,1e+162,1e+163,1e+164,1e+165,1e+166,1e+167,1e+168,1e+169,1e+170,1e+171,1e+172,1e+173,1e+174,1e+175,1e+176,1e+177,1e+178,1e+179,1e+180, - 1e+181,1e+182,1e+183,1e+184,1e+185,1e+186,1e+187,1e+188,1e+189,1e+190,1e+191,1e+192,1e+193,1e+194,1e+195,1e+196,1e+197,1e+198,1e+199,1e+200, - 1e+201,1e+202,1e+203,1e+204,1e+205,1e+206,1e+207,1e+208,1e+209,1e+210,1e+211,1e+212,1e+213,1e+214,1e+215,1e+216,1e+217,1e+218,1e+219,1e+220, - 1e+221,1e+222,1e+223,1e+224,1e+225,1e+226,1e+227,1e+228,1e+229,1e+230,1e+231,1e+232,1e+233,1e+234,1e+235,1e+236,1e+237,1e+238,1e+239,1e+240, - 1e+241,1e+242,1e+243,1e+244,1e+245,1e+246,1e+247,1e+248,1e+249,1e+250,1e+251,1e+252,1e+253,1e+254,1e+255,1e+256,1e+257,1e+258,1e+259,1e+260, - 1e+261,1e+262,1e+263,1e+264,1e+265,1e+266,1e+267,1e+268,1e+269,1e+270,1e+271,1e+272,1e+273,1e+274,1e+275,1e+276,1e+277,1e+278,1e+279,1e+280, - 1e+281,1e+282,1e+283,1e+284,1e+285,1e+286,1e+287,1e+288,1e+289,1e+290,1e+291,1e+292,1e+293,1e+294,1e+295,1e+296,1e+297,1e+298,1e+299,1e+300, - 1e+301,1e+302,1e+303,1e+304,1e+305,1e+306,1e+307,1e+308 - }; - CEREAL_RAPIDJSON_ASSERT(n >= 0 && n <= 308); - return e[n]; -} - -} // namespace internal -CEREAL_RAPIDJSON_NAMESPACE_END - -#endif // CEREAL_RAPIDJSON_POW10_ diff --git a/lib/cereal-1.3.0/include/cereal/external/rapidjson/internal/regex.h b/lib/cereal-1.3.0/include/cereal/external/rapidjson/internal/regex.h deleted file mode 100644 index 6c2ed6eff..000000000 --- a/lib/cereal-1.3.0/include/cereal/external/rapidjson/internal/regex.h +++ /dev/null @@ -1,740 +0,0 @@ -// Tencent is pleased to support the open source community by making RapidJSON available. -// -// Copyright (C) 2015 THL A29 Limited, a Tencent company, and Milo Yip. All rights reserved. -// -// Licensed under the MIT License (the "License"); you may not use this file except -// in compliance with the License. You may obtain a copy of the License at -// -// http://opensource.org/licenses/MIT -// -// Unless required by applicable law or agreed to in writing, software distributed -// under the License is distributed on an "AS IS" BASIS, WITHOUT WARRANTIES OR -// CONDITIONS OF ANY KIND, either express or implied. See the License for the -// specific language governing permissions and limitations under the License. - -#ifndef CEREAL_RAPIDJSON_INTERNAL_REGEX_H_ -#define CEREAL_RAPIDJSON_INTERNAL_REGEX_H_ - -#include "../allocators.h" -#include "../stream.h" -#include "stack.h" - -#ifdef __clang__ -CEREAL_RAPIDJSON_DIAG_PUSH -CEREAL_RAPIDJSON_DIAG_OFF(padded) -CEREAL_RAPIDJSON_DIAG_OFF(switch-enum) -CEREAL_RAPIDJSON_DIAG_OFF(implicit-fallthrough) -#elif defined(_MSC_VER) -CEREAL_RAPIDJSON_DIAG_PUSH -CEREAL_RAPIDJSON_DIAG_OFF(4512) // assignment operator could not be generated -#endif - -#ifdef __GNUC__ -CEREAL_RAPIDJSON_DIAG_PUSH -CEREAL_RAPIDJSON_DIAG_OFF(effc++) -#if __GNUC__ >= 7 -CEREAL_RAPIDJSON_DIAG_OFF(implicit-fallthrough) -#endif -#endif - -#ifndef CEREAL_RAPIDJSON_REGEX_VERBOSE -#define CEREAL_RAPIDJSON_REGEX_VERBOSE 0 -#endif - -CEREAL_RAPIDJSON_NAMESPACE_BEGIN -namespace internal { - -/////////////////////////////////////////////////////////////////////////////// -// DecodedStream - -template -class DecodedStream { -public: - DecodedStream(SourceStream& ss) : ss_(ss), codepoint_() { Decode(); } - unsigned Peek() { return codepoint_; } - unsigned Take() { - unsigned c = codepoint_; - if (c) // No further decoding when '\0' - Decode(); - return c; - } - -private: - void Decode() { - if (!Encoding::Decode(ss_, &codepoint_)) - codepoint_ = 0; - } - - SourceStream& ss_; - unsigned codepoint_; -}; - -/////////////////////////////////////////////////////////////////////////////// -// GenericRegex - -static const SizeType kRegexInvalidState = ~SizeType(0); //!< Represents an invalid index in GenericRegex::State::out, out1 -static const SizeType kRegexInvalidRange = ~SizeType(0); - -template -class GenericRegexSearch; - -//! Regular expression engine with subset of ECMAscript grammar. -/*! - Supported regular expression syntax: - - \c ab Concatenation - - \c a|b Alternation - - \c a? Zero or one - - \c a* Zero or more - - \c a+ One or more - - \c a{3} Exactly 3 times - - \c a{3,} At least 3 times - - \c a{3,5} 3 to 5 times - - \c (ab) Grouping - - \c ^a At the beginning - - \c a$ At the end - - \c . Any character - - \c [abc] Character classes - - \c [a-c] Character class range - - \c [a-z0-9_] Character class combination - - \c [^abc] Negated character classes - - \c [^a-c] Negated character class range - - \c [\b] Backspace (U+0008) - - \c \\| \\\\ ... Escape characters - - \c \\f Form feed (U+000C) - - \c \\n Line feed (U+000A) - - \c \\r Carriage return (U+000D) - - \c \\t Tab (U+0009) - - \c \\v Vertical tab (U+000B) - - \note This is a Thompson NFA engine, implemented with reference to - Cox, Russ. "Regular Expression Matching Can Be Simple And Fast (but is slow in Java, Perl, PHP, Python, Ruby,...).", - https://swtch.com/~rsc/regexp/regexp1.html -*/ -template -class GenericRegex { -public: - typedef Encoding EncodingType; - typedef typename Encoding::Ch Ch; - template friend class GenericRegexSearch; - - GenericRegex(const Ch* source, Allocator* allocator = 0) : - ownAllocator_(allocator ? 0 : CEREAL_RAPIDJSON_NEW(Allocator)()), allocator_(allocator ? allocator : ownAllocator_), - states_(allocator_, 256), ranges_(allocator_, 256), root_(kRegexInvalidState), stateCount_(), rangeCount_(), - anchorBegin_(), anchorEnd_() - { - GenericStringStream ss(source); - DecodedStream, Encoding> ds(ss); - Parse(ds); - } - - ~GenericRegex() - { - CEREAL_RAPIDJSON_DELETE(ownAllocator_); - } - - bool IsValid() const { - return root_ != kRegexInvalidState; - } - -private: - enum Operator { - kZeroOrOne, - kZeroOrMore, - kOneOrMore, - kConcatenation, - kAlternation, - kLeftParenthesis - }; - - static const unsigned kAnyCharacterClass = 0xFFFFFFFF; //!< For '.' - static const unsigned kRangeCharacterClass = 0xFFFFFFFE; - static const unsigned kRangeNegationFlag = 0x80000000; - - struct Range { - unsigned start; // - unsigned end; - SizeType next; - }; - - struct State { - SizeType out; //!< Equals to kInvalid for matching state - SizeType out1; //!< Equals to non-kInvalid for split - SizeType rangeStart; - unsigned codepoint; - }; - - struct Frag { - Frag(SizeType s, SizeType o, SizeType m) : start(s), out(o), minIndex(m) {} - SizeType start; - SizeType out; //!< link-list of all output states - SizeType minIndex; - }; - - State& GetState(SizeType index) { - CEREAL_RAPIDJSON_ASSERT(index < stateCount_); - return states_.template Bottom()[index]; - } - - const State& GetState(SizeType index) const { - CEREAL_RAPIDJSON_ASSERT(index < stateCount_); - return states_.template Bottom()[index]; - } - - Range& GetRange(SizeType index) { - CEREAL_RAPIDJSON_ASSERT(index < rangeCount_); - return ranges_.template Bottom()[index]; - } - - const Range& GetRange(SizeType index) const { - CEREAL_RAPIDJSON_ASSERT(index < rangeCount_); - return ranges_.template Bottom()[index]; - } - - template - void Parse(DecodedStream& ds) { - Stack operandStack(allocator_, 256); // Frag - Stack operatorStack(allocator_, 256); // Operator - Stack atomCountStack(allocator_, 256); // unsigned (Atom per parenthesis) - - *atomCountStack.template Push() = 0; - - unsigned codepoint; - while (ds.Peek() != 0) { - switch (codepoint = ds.Take()) { - case '^': - anchorBegin_ = true; - break; - - case '$': - anchorEnd_ = true; - break; - - case '|': - while (!operatorStack.Empty() && *operatorStack.template Top() < kAlternation) - if (!Eval(operandStack, *operatorStack.template Pop(1))) - return; - *operatorStack.template Push() = kAlternation; - *atomCountStack.template Top() = 0; - break; - - case '(': - *operatorStack.template Push() = kLeftParenthesis; - *atomCountStack.template Push() = 0; - break; - - case ')': - while (!operatorStack.Empty() && *operatorStack.template Top() != kLeftParenthesis) - if (!Eval(operandStack, *operatorStack.template Pop(1))) - return; - if (operatorStack.Empty()) - return; - operatorStack.template Pop(1); - atomCountStack.template Pop(1); - ImplicitConcatenation(atomCountStack, operatorStack); - break; - - case '?': - if (!Eval(operandStack, kZeroOrOne)) - return; - break; - - case '*': - if (!Eval(operandStack, kZeroOrMore)) - return; - break; - - case '+': - if (!Eval(operandStack, kOneOrMore)) - return; - break; - - case '{': - { - unsigned n, m; - if (!ParseUnsigned(ds, &n)) - return; - - if (ds.Peek() == ',') { - ds.Take(); - if (ds.Peek() == '}') - m = kInfinityQuantifier; - else if (!ParseUnsigned(ds, &m) || m < n) - return; - } - else - m = n; - - if (!EvalQuantifier(operandStack, n, m) || ds.Peek() != '}') - return; - ds.Take(); - } - break; - - case '.': - PushOperand(operandStack, kAnyCharacterClass); - ImplicitConcatenation(atomCountStack, operatorStack); - break; - - case '[': - { - SizeType range; - if (!ParseRange(ds, &range)) - return; - SizeType s = NewState(kRegexInvalidState, kRegexInvalidState, kRangeCharacterClass); - GetState(s).rangeStart = range; - *operandStack.template Push() = Frag(s, s, s); - } - ImplicitConcatenation(atomCountStack, operatorStack); - break; - - case '\\': // Escape character - if (!CharacterEscape(ds, &codepoint)) - return; // Unsupported escape character - // fall through to default - - default: // Pattern character - PushOperand(operandStack, codepoint); - ImplicitConcatenation(atomCountStack, operatorStack); - } - } - - while (!operatorStack.Empty()) - if (!Eval(operandStack, *operatorStack.template Pop(1))) - return; - - // Link the operand to matching state. - if (operandStack.GetSize() == sizeof(Frag)) { - Frag* e = operandStack.template Pop(1); - Patch(e->out, NewState(kRegexInvalidState, kRegexInvalidState, 0)); - root_ = e->start; - -#if CEREAL_RAPIDJSON_REGEX_VERBOSE - printf("root: %d\n", root_); - for (SizeType i = 0; i < stateCount_ ; i++) { - State& s = GetState(i); - printf("[%2d] out: %2d out1: %2d c: '%c'\n", i, s.out, s.out1, (char)s.codepoint); - } - printf("\n"); -#endif - } - } - - SizeType NewState(SizeType out, SizeType out1, unsigned codepoint) { - State* s = states_.template Push(); - s->out = out; - s->out1 = out1; - s->codepoint = codepoint; - s->rangeStart = kRegexInvalidRange; - return stateCount_++; - } - - void PushOperand(Stack& operandStack, unsigned codepoint) { - SizeType s = NewState(kRegexInvalidState, kRegexInvalidState, codepoint); - *operandStack.template Push() = Frag(s, s, s); - } - - void ImplicitConcatenation(Stack& atomCountStack, Stack& operatorStack) { - if (*atomCountStack.template Top()) - *operatorStack.template Push() = kConcatenation; - (*atomCountStack.template Top())++; - } - - SizeType Append(SizeType l1, SizeType l2) { - SizeType old = l1; - while (GetState(l1).out != kRegexInvalidState) - l1 = GetState(l1).out; - GetState(l1).out = l2; - return old; - } - - void Patch(SizeType l, SizeType s) { - for (SizeType next; l != kRegexInvalidState; l = next) { - next = GetState(l).out; - GetState(l).out = s; - } - } - - bool Eval(Stack& operandStack, Operator op) { - switch (op) { - case kConcatenation: - CEREAL_RAPIDJSON_ASSERT(operandStack.GetSize() >= sizeof(Frag) * 2); - { - Frag e2 = *operandStack.template Pop(1); - Frag e1 = *operandStack.template Pop(1); - Patch(e1.out, e2.start); - *operandStack.template Push() = Frag(e1.start, e2.out, Min(e1.minIndex, e2.minIndex)); - } - return true; - - case kAlternation: - if (operandStack.GetSize() >= sizeof(Frag) * 2) { - Frag e2 = *operandStack.template Pop(1); - Frag e1 = *operandStack.template Pop(1); - SizeType s = NewState(e1.start, e2.start, 0); - *operandStack.template Push() = Frag(s, Append(e1.out, e2.out), Min(e1.minIndex, e2.minIndex)); - return true; - } - return false; - - case kZeroOrOne: - if (operandStack.GetSize() >= sizeof(Frag)) { - Frag e = *operandStack.template Pop(1); - SizeType s = NewState(kRegexInvalidState, e.start, 0); - *operandStack.template Push() = Frag(s, Append(e.out, s), e.minIndex); - return true; - } - return false; - - case kZeroOrMore: - if (operandStack.GetSize() >= sizeof(Frag)) { - Frag e = *operandStack.template Pop(1); - SizeType s = NewState(kRegexInvalidState, e.start, 0); - Patch(e.out, s); - *operandStack.template Push() = Frag(s, s, e.minIndex); - return true; - } - return false; - - case kOneOrMore: - if (operandStack.GetSize() >= sizeof(Frag)) { - Frag e = *operandStack.template Pop(1); - SizeType s = NewState(kRegexInvalidState, e.start, 0); - Patch(e.out, s); - *operandStack.template Push() = Frag(e.start, s, e.minIndex); - return true; - } - return false; - - default: - // syntax error (e.g. unclosed kLeftParenthesis) - return false; - } - } - - bool EvalQuantifier(Stack& operandStack, unsigned n, unsigned m) { - CEREAL_RAPIDJSON_ASSERT(n <= m); - CEREAL_RAPIDJSON_ASSERT(operandStack.GetSize() >= sizeof(Frag)); - - if (n == 0) { - if (m == 0) // a{0} not support - return false; - else if (m == kInfinityQuantifier) - Eval(operandStack, kZeroOrMore); // a{0,} -> a* - else { - Eval(operandStack, kZeroOrOne); // a{0,5} -> a? - for (unsigned i = 0; i < m - 1; i++) - CloneTopOperand(operandStack); // a{0,5} -> a? a? a? a? a? - for (unsigned i = 0; i < m - 1; i++) - Eval(operandStack, kConcatenation); // a{0,5} -> a?a?a?a?a? - } - return true; - } - - for (unsigned i = 0; i < n - 1; i++) // a{3} -> a a a - CloneTopOperand(operandStack); - - if (m == kInfinityQuantifier) - Eval(operandStack, kOneOrMore); // a{3,} -> a a a+ - else if (m > n) { - CloneTopOperand(operandStack); // a{3,5} -> a a a a - Eval(operandStack, kZeroOrOne); // a{3,5} -> a a a a? - for (unsigned i = n; i < m - 1; i++) - CloneTopOperand(operandStack); // a{3,5} -> a a a a? a? - for (unsigned i = n; i < m; i++) - Eval(operandStack, kConcatenation); // a{3,5} -> a a aa?a? - } - - for (unsigned i = 0; i < n - 1; i++) - Eval(operandStack, kConcatenation); // a{3} -> aaa, a{3,} -> aaa+, a{3.5} -> aaaa?a? - - return true; - } - - static SizeType Min(SizeType a, SizeType b) { return a < b ? a : b; } - - void CloneTopOperand(Stack& operandStack) { - const Frag src = *operandStack.template Top(); // Copy constructor to prevent invalidation - SizeType count = stateCount_ - src.minIndex; // Assumes top operand contains states in [src->minIndex, stateCount_) - State* s = states_.template Push(count); - memcpy(s, &GetState(src.minIndex), count * sizeof(State)); - for (SizeType j = 0; j < count; j++) { - if (s[j].out != kRegexInvalidState) - s[j].out += count; - if (s[j].out1 != kRegexInvalidState) - s[j].out1 += count; - } - *operandStack.template Push() = Frag(src.start + count, src.out + count, src.minIndex + count); - stateCount_ += count; - } - - template - bool ParseUnsigned(DecodedStream& ds, unsigned* u) { - unsigned r = 0; - if (ds.Peek() < '0' || ds.Peek() > '9') - return false; - while (ds.Peek() >= '0' && ds.Peek() <= '9') { - if (r >= 429496729 && ds.Peek() > '5') // 2^32 - 1 = 4294967295 - return false; // overflow - r = r * 10 + (ds.Take() - '0'); - } - *u = r; - return true; - } - - template - bool ParseRange(DecodedStream& ds, SizeType* range) { - bool isBegin = true; - bool negate = false; - int step = 0; - SizeType start = kRegexInvalidRange; - SizeType current = kRegexInvalidRange; - unsigned codepoint; - while ((codepoint = ds.Take()) != 0) { - if (isBegin) { - isBegin = false; - if (codepoint == '^') { - negate = true; - continue; - } - } - - switch (codepoint) { - case ']': - if (start == kRegexInvalidRange) - return false; // Error: nothing inside [] - if (step == 2) { // Add trailing '-' - SizeType r = NewRange('-'); - CEREAL_RAPIDJSON_ASSERT(current != kRegexInvalidRange); - GetRange(current).next = r; - } - if (negate) - GetRange(start).start |= kRangeNegationFlag; - *range = start; - return true; - - case '\\': - if (ds.Peek() == 'b') { - ds.Take(); - codepoint = 0x0008; // Escape backspace character - } - else if (!CharacterEscape(ds, &codepoint)) - return false; - // fall through to default - - default: - switch (step) { - case 1: - if (codepoint == '-') { - step++; - break; - } - // fall through to step 0 for other characters - - case 0: - { - SizeType r = NewRange(codepoint); - if (current != kRegexInvalidRange) - GetRange(current).next = r; - if (start == kRegexInvalidRange) - start = r; - current = r; - } - step = 1; - break; - - default: - CEREAL_RAPIDJSON_ASSERT(step == 2); - GetRange(current).end = codepoint; - step = 0; - } - } - } - return false; - } - - SizeType NewRange(unsigned codepoint) { - Range* r = ranges_.template Push(); - r->start = r->end = codepoint; - r->next = kRegexInvalidRange; - return rangeCount_++; - } - - template - bool CharacterEscape(DecodedStream& ds, unsigned* escapedCodepoint) { - unsigned codepoint; - switch (codepoint = ds.Take()) { - case '^': - case '$': - case '|': - case '(': - case ')': - case '?': - case '*': - case '+': - case '.': - case '[': - case ']': - case '{': - case '}': - case '\\': - *escapedCodepoint = codepoint; return true; - case 'f': *escapedCodepoint = 0x000C; return true; - case 'n': *escapedCodepoint = 0x000A; return true; - case 'r': *escapedCodepoint = 0x000D; return true; - case 't': *escapedCodepoint = 0x0009; return true; - case 'v': *escapedCodepoint = 0x000B; return true; - default: - return false; // Unsupported escape character - } - } - - Allocator* ownAllocator_; - Allocator* allocator_; - Stack states_; - Stack ranges_; - SizeType root_; - SizeType stateCount_; - SizeType rangeCount_; - - static const unsigned kInfinityQuantifier = ~0u; - - // For SearchWithAnchoring() - bool anchorBegin_; - bool anchorEnd_; -}; - -template -class GenericRegexSearch { -public: - typedef typename RegexType::EncodingType Encoding; - typedef typename Encoding::Ch Ch; - - GenericRegexSearch(const RegexType& regex, Allocator* allocator = 0) : - regex_(regex), allocator_(allocator), ownAllocator_(0), - state0_(allocator, 0), state1_(allocator, 0), stateSet_() - { - CEREAL_RAPIDJSON_ASSERT(regex_.IsValid()); - if (!allocator_) - ownAllocator_ = allocator_ = CEREAL_RAPIDJSON_NEW(Allocator)(); - stateSet_ = static_cast(allocator_->Malloc(GetStateSetSize())); - state0_.template Reserve(regex_.stateCount_); - state1_.template Reserve(regex_.stateCount_); - } - - ~GenericRegexSearch() { - Allocator::Free(stateSet_); - CEREAL_RAPIDJSON_DELETE(ownAllocator_); - } - - template - bool Match(InputStream& is) { - return SearchWithAnchoring(is, true, true); - } - - bool Match(const Ch* s) { - GenericStringStream is(s); - return Match(is); - } - - template - bool Search(InputStream& is) { - return SearchWithAnchoring(is, regex_.anchorBegin_, regex_.anchorEnd_); - } - - bool Search(const Ch* s) { - GenericStringStream is(s); - return Search(is); - } - -private: - typedef typename RegexType::State State; - typedef typename RegexType::Range Range; - - template - bool SearchWithAnchoring(InputStream& is, bool anchorBegin, bool anchorEnd) { - DecodedStream ds(is); - - state0_.Clear(); - Stack *current = &state0_, *next = &state1_; - const size_t stateSetSize = GetStateSetSize(); - std::memset(stateSet_, 0, stateSetSize); - - bool matched = AddState(*current, regex_.root_); - unsigned codepoint; - while (!current->Empty() && (codepoint = ds.Take()) != 0) { - std::memset(stateSet_, 0, stateSetSize); - next->Clear(); - matched = false; - for (const SizeType* s = current->template Bottom(); s != current->template End(); ++s) { - const State& sr = regex_.GetState(*s); - if (sr.codepoint == codepoint || - sr.codepoint == RegexType::kAnyCharacterClass || - (sr.codepoint == RegexType::kRangeCharacterClass && MatchRange(sr.rangeStart, codepoint))) - { - matched = AddState(*next, sr.out) || matched; - if (!anchorEnd && matched) - return true; - } - if (!anchorBegin) - AddState(*next, regex_.root_); - } - internal::Swap(current, next); - } - - return matched; - } - - size_t GetStateSetSize() const { - return (regex_.stateCount_ + 31) / 32 * 4; - } - - // Return whether the added states is a match state - bool AddState(Stack& l, SizeType index) { - CEREAL_RAPIDJSON_ASSERT(index != kRegexInvalidState); - - const State& s = regex_.GetState(index); - if (s.out1 != kRegexInvalidState) { // Split - bool matched = AddState(l, s.out); - return AddState(l, s.out1) || matched; - } - else if (!(stateSet_[index >> 5] & (1u << (index & 31)))) { - stateSet_[index >> 5] |= (1u << (index & 31)); - *l.template PushUnsafe() = index; - } - return s.out == kRegexInvalidState; // by using PushUnsafe() above, we can ensure s is not validated due to reallocation. - } - - bool MatchRange(SizeType rangeIndex, unsigned codepoint) const { - bool yes = (regex_.GetRange(rangeIndex).start & RegexType::kRangeNegationFlag) == 0; - while (rangeIndex != kRegexInvalidRange) { - const Range& r = regex_.GetRange(rangeIndex); - if (codepoint >= (r.start & ~RegexType::kRangeNegationFlag) && codepoint <= r.end) - return yes; - rangeIndex = r.next; - } - return !yes; - } - - const RegexType& regex_; - Allocator* allocator_; - Allocator* ownAllocator_; - Stack state0_; - Stack state1_; - uint32_t* stateSet_; -}; - -typedef GenericRegex > Regex; -typedef GenericRegexSearch RegexSearch; - -} // namespace internal -CEREAL_RAPIDJSON_NAMESPACE_END - -#ifdef __GNUC__ -CEREAL_RAPIDJSON_DIAG_POP -#endif - -#if defined(__clang__) || defined(_MSC_VER) -CEREAL_RAPIDJSON_DIAG_POP -#endif - -#endif // CEREAL_RAPIDJSON_INTERNAL_REGEX_H_ diff --git a/lib/cereal-1.3.0/include/cereal/external/rapidjson/internal/stack.h b/lib/cereal-1.3.0/include/cereal/external/rapidjson/internal/stack.h deleted file mode 100644 index be77088f9..000000000 --- a/lib/cereal-1.3.0/include/cereal/external/rapidjson/internal/stack.h +++ /dev/null @@ -1,232 +0,0 @@ -// Tencent is pleased to support the open source community by making RapidJSON available. -// -// Copyright (C) 2015 THL A29 Limited, a Tencent company, and Milo Yip. All rights reserved. -// -// Licensed under the MIT License (the "License"); you may not use this file except -// in compliance with the License. You may obtain a copy of the License at -// -// http://opensource.org/licenses/MIT -// -// Unless required by applicable law or agreed to in writing, software distributed -// under the License is distributed on an "AS IS" BASIS, WITHOUT WARRANTIES OR -// CONDITIONS OF ANY KIND, either express or implied. See the License for the -// specific language governing permissions and limitations under the License. - -#ifndef CEREAL_RAPIDJSON_INTERNAL_STACK_H_ -#define CEREAL_RAPIDJSON_INTERNAL_STACK_H_ - -#include "../allocators.h" -#include "swap.h" -#include - -#if defined(__clang__) -CEREAL_RAPIDJSON_DIAG_PUSH -CEREAL_RAPIDJSON_DIAG_OFF(c++98-compat) -#endif - -CEREAL_RAPIDJSON_NAMESPACE_BEGIN -namespace internal { - -/////////////////////////////////////////////////////////////////////////////// -// Stack - -//! A type-unsafe stack for storing different types of data. -/*! \tparam Allocator Allocator for allocating stack memory. -*/ -template -class Stack { -public: - // Optimization note: Do not allocate memory for stack_ in constructor. - // Do it lazily when first Push() -> Expand() -> Resize(). - Stack(Allocator* allocator, size_t stackCapacity) : allocator_(allocator), ownAllocator_(0), stack_(0), stackTop_(0), stackEnd_(0), initialCapacity_(stackCapacity) { - } - -#if CEREAL_RAPIDJSON_HAS_CXX11_RVALUE_REFS - Stack(Stack&& rhs) - : allocator_(rhs.allocator_), - ownAllocator_(rhs.ownAllocator_), - stack_(rhs.stack_), - stackTop_(rhs.stackTop_), - stackEnd_(rhs.stackEnd_), - initialCapacity_(rhs.initialCapacity_) - { - rhs.allocator_ = 0; - rhs.ownAllocator_ = 0; - rhs.stack_ = 0; - rhs.stackTop_ = 0; - rhs.stackEnd_ = 0; - rhs.initialCapacity_ = 0; - } -#endif - - ~Stack() { - Destroy(); - } - -#if CEREAL_RAPIDJSON_HAS_CXX11_RVALUE_REFS - Stack& operator=(Stack&& rhs) { - if (&rhs != this) - { - Destroy(); - - allocator_ = rhs.allocator_; - ownAllocator_ = rhs.ownAllocator_; - stack_ = rhs.stack_; - stackTop_ = rhs.stackTop_; - stackEnd_ = rhs.stackEnd_; - initialCapacity_ = rhs.initialCapacity_; - - rhs.allocator_ = 0; - rhs.ownAllocator_ = 0; - rhs.stack_ = 0; - rhs.stackTop_ = 0; - rhs.stackEnd_ = 0; - rhs.initialCapacity_ = 0; - } - return *this; - } -#endif - - void Swap(Stack& rhs) CEREAL_RAPIDJSON_NOEXCEPT { - internal::Swap(allocator_, rhs.allocator_); - internal::Swap(ownAllocator_, rhs.ownAllocator_); - internal::Swap(stack_, rhs.stack_); - internal::Swap(stackTop_, rhs.stackTop_); - internal::Swap(stackEnd_, rhs.stackEnd_); - internal::Swap(initialCapacity_, rhs.initialCapacity_); - } - - void Clear() { stackTop_ = stack_; } - - void ShrinkToFit() { - if (Empty()) { - // If the stack is empty, completely deallocate the memory. - Allocator::Free(stack_); // NOLINT (+clang-analyzer-unix.Malloc) - stack_ = 0; - stackTop_ = 0; - stackEnd_ = 0; - } - else - Resize(GetSize()); - } - - // Optimization note: try to minimize the size of this function for force inline. - // Expansion is run very infrequently, so it is moved to another (probably non-inline) function. - template - CEREAL_RAPIDJSON_FORCEINLINE void Reserve(size_t count = 1) { - // Expand the stack if needed - if (CEREAL_RAPIDJSON_UNLIKELY(static_cast(sizeof(T) * count) > (stackEnd_ - stackTop_))) - Expand(count); - } - - template - CEREAL_RAPIDJSON_FORCEINLINE T* Push(size_t count = 1) { - Reserve(count); - return PushUnsafe(count); - } - - template - CEREAL_RAPIDJSON_FORCEINLINE T* PushUnsafe(size_t count = 1) { - CEREAL_RAPIDJSON_ASSERT(stackTop_); - CEREAL_RAPIDJSON_ASSERT(static_cast(sizeof(T) * count) <= (stackEnd_ - stackTop_)); - T* ret = reinterpret_cast(stackTop_); - stackTop_ += sizeof(T) * count; - return ret; - } - - template - T* Pop(size_t count) { - CEREAL_RAPIDJSON_ASSERT(GetSize() >= count * sizeof(T)); - stackTop_ -= count * sizeof(T); - return reinterpret_cast(stackTop_); - } - - template - T* Top() { - CEREAL_RAPIDJSON_ASSERT(GetSize() >= sizeof(T)); - return reinterpret_cast(stackTop_ - sizeof(T)); - } - - template - const T* Top() const { - CEREAL_RAPIDJSON_ASSERT(GetSize() >= sizeof(T)); - return reinterpret_cast(stackTop_ - sizeof(T)); - } - - template - T* End() { return reinterpret_cast(stackTop_); } - - template - const T* End() const { return reinterpret_cast(stackTop_); } - - template - T* Bottom() { return reinterpret_cast(stack_); } - - template - const T* Bottom() const { return reinterpret_cast(stack_); } - - bool HasAllocator() const { - return allocator_ != 0; - } - - Allocator& GetAllocator() { - CEREAL_RAPIDJSON_ASSERT(allocator_); - return *allocator_; - } - - bool Empty() const { return stackTop_ == stack_; } - size_t GetSize() const { return static_cast(stackTop_ - stack_); } - size_t GetCapacity() const { return static_cast(stackEnd_ - stack_); } - -private: - template - void Expand(size_t count) { - // Only expand the capacity if the current stack exists. Otherwise just create a stack with initial capacity. - size_t newCapacity; - if (stack_ == 0) { - if (!allocator_) - ownAllocator_ = allocator_ = CEREAL_RAPIDJSON_NEW(Allocator)(); - newCapacity = initialCapacity_; - } else { - newCapacity = GetCapacity(); - newCapacity += (newCapacity + 1) / 2; - } - size_t newSize = GetSize() + sizeof(T) * count; - if (newCapacity < newSize) - newCapacity = newSize; - - Resize(newCapacity); - } - - void Resize(size_t newCapacity) { - const size_t size = GetSize(); // Backup the current size - stack_ = static_cast(allocator_->Realloc(stack_, GetCapacity(), newCapacity)); - stackTop_ = stack_ + size; - stackEnd_ = stack_ + newCapacity; - } - - void Destroy() { - Allocator::Free(stack_); - CEREAL_RAPIDJSON_DELETE(ownAllocator_); // Only delete if it is owned by the stack - } - - // Prohibit copy constructor & assignment operator. - Stack(const Stack&); - Stack& operator=(const Stack&); - - Allocator* allocator_; - Allocator* ownAllocator_; - char *stack_; - char *stackTop_; - char *stackEnd_; - size_t initialCapacity_; -}; - -} // namespace internal -CEREAL_RAPIDJSON_NAMESPACE_END - -#if defined(__clang__) -CEREAL_RAPIDJSON_DIAG_POP -#endif - -#endif // CEREAL_RAPIDJSON_STACK_H_ diff --git a/lib/cereal-1.3.0/include/cereal/external/rapidjson/internal/strfunc.h b/lib/cereal-1.3.0/include/cereal/external/rapidjson/internal/strfunc.h deleted file mode 100644 index 44af229de..000000000 --- a/lib/cereal-1.3.0/include/cereal/external/rapidjson/internal/strfunc.h +++ /dev/null @@ -1,69 +0,0 @@ -// Tencent is pleased to support the open source community by making RapidJSON available. -// -// Copyright (C) 2015 THL A29 Limited, a Tencent company, and Milo Yip. All rights reserved. -// -// Licensed under the MIT License (the "License"); you may not use this file except -// in compliance with the License. You may obtain a copy of the License at -// -// http://opensource.org/licenses/MIT -// -// Unless required by applicable law or agreed to in writing, software distributed -// under the License is distributed on an "AS IS" BASIS, WITHOUT WARRANTIES OR -// CONDITIONS OF ANY KIND, either express or implied. See the License for the -// specific language governing permissions and limitations under the License. - -#ifndef CEREAL_RAPIDJSON_INTERNAL_STRFUNC_H_ -#define CEREAL_RAPIDJSON_INTERNAL_STRFUNC_H_ - -#include "../stream.h" -#include - -CEREAL_RAPIDJSON_NAMESPACE_BEGIN -namespace internal { - -//! Custom strlen() which works on different character types. -/*! \tparam Ch Character type (e.g. char, wchar_t, short) - \param s Null-terminated input string. - \return Number of characters in the string. - \note This has the same semantics as strlen(), the return value is not number of Unicode codepoints. -*/ -template -inline SizeType StrLen(const Ch* s) { - CEREAL_RAPIDJSON_ASSERT(s != 0); - const Ch* p = s; - while (*p) ++p; - return SizeType(p - s); -} - -template <> -inline SizeType StrLen(const char* s) { - return SizeType(std::strlen(s)); -} - -template <> -inline SizeType StrLen(const wchar_t* s) { - return SizeType(std::wcslen(s)); -} - -//! Returns number of code points in a encoded string. -template -bool CountStringCodePoint(const typename Encoding::Ch* s, SizeType length, SizeType* outCount) { - CEREAL_RAPIDJSON_ASSERT(s != 0); - CEREAL_RAPIDJSON_ASSERT(outCount != 0); - GenericStringStream is(s); - const typename Encoding::Ch* end = s + length; - SizeType count = 0; - while (is.src_ < end) { - unsigned codepoint; - if (!Encoding::Decode(is, &codepoint)) - return false; - count++; - } - *outCount = count; - return true; -} - -} // namespace internal -CEREAL_RAPIDJSON_NAMESPACE_END - -#endif // CEREAL_RAPIDJSON_INTERNAL_STRFUNC_H_ diff --git a/lib/cereal-1.3.0/include/cereal/external/rapidjson/internal/strtod.h b/lib/cereal-1.3.0/include/cereal/external/rapidjson/internal/strtod.h deleted file mode 100644 index d60c740b5..000000000 --- a/lib/cereal-1.3.0/include/cereal/external/rapidjson/internal/strtod.h +++ /dev/null @@ -1,290 +0,0 @@ -// Tencent is pleased to support the open source community by making RapidJSON available. -// -// Copyright (C) 2015 THL A29 Limited, a Tencent company, and Milo Yip. All rights reserved. -// -// Licensed under the MIT License (the "License"); you may not use this file except -// in compliance with the License. You may obtain a copy of the License at -// -// http://opensource.org/licenses/MIT -// -// Unless required by applicable law or agreed to in writing, software distributed -// under the License is distributed on an "AS IS" BASIS, WITHOUT WARRANTIES OR -// CONDITIONS OF ANY KIND, either express or implied. See the License for the -// specific language governing permissions and limitations under the License. - -#ifndef CEREAL_RAPIDJSON_STRTOD_ -#define CEREAL_RAPIDJSON_STRTOD_ - -#include "ieee754.h" -#include "biginteger.h" -#include "diyfp.h" -#include "pow10.h" -#include -#include - -CEREAL_RAPIDJSON_NAMESPACE_BEGIN -namespace internal { - -inline double FastPath(double significand, int exp) { - if (exp < -308) - return 0.0; - else if (exp >= 0) - return significand * internal::Pow10(exp); - else - return significand / internal::Pow10(-exp); -} - -inline double StrtodNormalPrecision(double d, int p) { - if (p < -308) { - // Prevent expSum < -308, making Pow10(p) = 0 - d = FastPath(d, -308); - d = FastPath(d, p + 308); - } - else - d = FastPath(d, p); - return d; -} - -template -inline T Min3(T a, T b, T c) { - T m = a; - if (m > b) m = b; - if (m > c) m = c; - return m; -} - -inline int CheckWithinHalfULP(double b, const BigInteger& d, int dExp) { - const Double db(b); - const uint64_t bInt = db.IntegerSignificand(); - const int bExp = db.IntegerExponent(); - const int hExp = bExp - 1; - - int dS_Exp2 = 0, dS_Exp5 = 0, bS_Exp2 = 0, bS_Exp5 = 0, hS_Exp2 = 0, hS_Exp5 = 0; - - // Adjust for decimal exponent - if (dExp >= 0) { - dS_Exp2 += dExp; - dS_Exp5 += dExp; - } - else { - bS_Exp2 -= dExp; - bS_Exp5 -= dExp; - hS_Exp2 -= dExp; - hS_Exp5 -= dExp; - } - - // Adjust for binary exponent - if (bExp >= 0) - bS_Exp2 += bExp; - else { - dS_Exp2 -= bExp; - hS_Exp2 -= bExp; - } - - // Adjust for half ulp exponent - if (hExp >= 0) - hS_Exp2 += hExp; - else { - dS_Exp2 -= hExp; - bS_Exp2 -= hExp; - } - - // Remove common power of two factor from all three scaled values - int common_Exp2 = Min3(dS_Exp2, bS_Exp2, hS_Exp2); - dS_Exp2 -= common_Exp2; - bS_Exp2 -= common_Exp2; - hS_Exp2 -= common_Exp2; - - BigInteger dS = d; - dS.MultiplyPow5(static_cast(dS_Exp5)) <<= static_cast(dS_Exp2); - - BigInteger bS(bInt); - bS.MultiplyPow5(static_cast(bS_Exp5)) <<= static_cast(bS_Exp2); - - BigInteger hS(1); - hS.MultiplyPow5(static_cast(hS_Exp5)) <<= static_cast(hS_Exp2); - - BigInteger delta(0); - dS.Difference(bS, &delta); - - return delta.Compare(hS); -} - -inline bool StrtodFast(double d, int p, double* result) { - // Use fast path for string-to-double conversion if possible - // see http://www.exploringbinary.com/fast-path-decimal-to-floating-point-conversion/ - if (p > 22 && p < 22 + 16) { - // Fast Path Cases In Disguise - d *= internal::Pow10(p - 22); - p = 22; - } - - if (p >= -22 && p <= 22 && d <= 9007199254740991.0) { // 2^53 - 1 - *result = FastPath(d, p); - return true; - } - else - return false; -} - -// Compute an approximation and see if it is within 1/2 ULP -inline bool StrtodDiyFp(const char* decimals, int dLen, int dExp, double* result) { - uint64_t significand = 0; - int i = 0; // 2^64 - 1 = 18446744073709551615, 1844674407370955161 = 0x1999999999999999 - for (; i < dLen; i++) { - if (significand > CEREAL_RAPIDJSON_UINT64_C2(0x19999999, 0x99999999) || - (significand == CEREAL_RAPIDJSON_UINT64_C2(0x19999999, 0x99999999) && decimals[i] > '5')) - break; - significand = significand * 10u + static_cast(decimals[i] - '0'); - } - - if (i < dLen && decimals[i] >= '5') // Rounding - significand++; - - int remaining = dLen - i; - const int kUlpShift = 3; - const int kUlp = 1 << kUlpShift; - int64_t error = (remaining == 0) ? 0 : kUlp / 2; - - DiyFp v(significand, 0); - v = v.Normalize(); - error <<= -v.e; - - dExp += remaining; - - int actualExp; - DiyFp cachedPower = GetCachedPower10(dExp, &actualExp); - if (actualExp != dExp) { - static const DiyFp kPow10[] = { - DiyFp(CEREAL_RAPIDJSON_UINT64_C2(0xa0000000, 0x00000000), -60), // 10^1 - DiyFp(CEREAL_RAPIDJSON_UINT64_C2(0xc8000000, 0x00000000), -57), // 10^2 - DiyFp(CEREAL_RAPIDJSON_UINT64_C2(0xfa000000, 0x00000000), -54), // 10^3 - DiyFp(CEREAL_RAPIDJSON_UINT64_C2(0x9c400000, 0x00000000), -50), // 10^4 - DiyFp(CEREAL_RAPIDJSON_UINT64_C2(0xc3500000, 0x00000000), -47), // 10^5 - DiyFp(CEREAL_RAPIDJSON_UINT64_C2(0xf4240000, 0x00000000), -44), // 10^6 - DiyFp(CEREAL_RAPIDJSON_UINT64_C2(0x98968000, 0x00000000), -40) // 10^7 - }; - int adjustment = dExp - actualExp; - CEREAL_RAPIDJSON_ASSERT(adjustment >= 1 && adjustment < 8); - v = v * kPow10[adjustment - 1]; - if (dLen + adjustment > 19) // has more digits than decimal digits in 64-bit - error += kUlp / 2; - } - - v = v * cachedPower; - - error += kUlp + (error == 0 ? 0 : 1); - - const int oldExp = v.e; - v = v.Normalize(); - error <<= oldExp - v.e; - - const int effectiveSignificandSize = Double::EffectiveSignificandSize(64 + v.e); - int precisionSize = 64 - effectiveSignificandSize; - if (precisionSize + kUlpShift >= 64) { - int scaleExp = (precisionSize + kUlpShift) - 63; - v.f >>= scaleExp; - v.e += scaleExp; - error = (error >> scaleExp) + 1 + kUlp; - precisionSize -= scaleExp; - } - - DiyFp rounded(v.f >> precisionSize, v.e + precisionSize); - const uint64_t precisionBits = (v.f & ((uint64_t(1) << precisionSize) - 1)) * kUlp; - const uint64_t halfWay = (uint64_t(1) << (precisionSize - 1)) * kUlp; - if (precisionBits >= halfWay + static_cast(error)) { - rounded.f++; - if (rounded.f & (DiyFp::kDpHiddenBit << 1)) { // rounding overflows mantissa (issue #340) - rounded.f >>= 1; - rounded.e++; - } - } - - *result = rounded.ToDouble(); - - return halfWay - static_cast(error) >= precisionBits || precisionBits >= halfWay + static_cast(error); -} - -inline double StrtodBigInteger(double approx, const char* decimals, int dLen, int dExp) { - CEREAL_RAPIDJSON_ASSERT(dLen >= 0); - const BigInteger dInt(decimals, static_cast(dLen)); - Double a(approx); - int cmp = CheckWithinHalfULP(a.Value(), dInt, dExp); - if (cmp < 0) - return a.Value(); // within half ULP - else if (cmp == 0) { - // Round towards even - if (a.Significand() & 1) - return a.NextPositiveDouble(); - else - return a.Value(); - } - else // adjustment - return a.NextPositiveDouble(); -} - -inline double StrtodFullPrecision(double d, int p, const char* decimals, size_t length, size_t decimalPosition, int exp) { - CEREAL_RAPIDJSON_ASSERT(d >= 0.0); - CEREAL_RAPIDJSON_ASSERT(length >= 1); - - double result = 0.0; - if (StrtodFast(d, p, &result)) - return result; - - CEREAL_RAPIDJSON_ASSERT(length <= INT_MAX); - int dLen = static_cast(length); - - CEREAL_RAPIDJSON_ASSERT(length >= decimalPosition); - CEREAL_RAPIDJSON_ASSERT(length - decimalPosition <= INT_MAX); - int dExpAdjust = static_cast(length - decimalPosition); - - CEREAL_RAPIDJSON_ASSERT(exp >= INT_MIN + dExpAdjust); - int dExp = exp - dExpAdjust; - - // Make sure length+dExp does not overflow - CEREAL_RAPIDJSON_ASSERT(dExp <= INT_MAX - dLen); - - // Trim leading zeros - while (dLen > 0 && *decimals == '0') { - dLen--; - decimals++; - } - - // Trim trailing zeros - while (dLen > 0 && decimals[dLen - 1] == '0') { - dLen--; - dExp++; - } - - if (dLen == 0) { // Buffer only contains zeros. - return 0.0; - } - - // Trim right-most digits - const int kMaxDecimalDigit = 767 + 1; - if (dLen > kMaxDecimalDigit) { - dExp += dLen - kMaxDecimalDigit; - dLen = kMaxDecimalDigit; - } - - // If too small, underflow to zero. - // Any x <= 10^-324 is interpreted as zero. - if (dLen + dExp <= -324) - return 0.0; - - // If too large, overflow to infinity. - // Any x >= 10^309 is interpreted as +infinity. - if (dLen + dExp > 309) - return std::numeric_limits::infinity(); - - if (StrtodDiyFp(decimals, dLen, dExp, &result)) - return result; - - // Use approximation from StrtodDiyFp and make adjustment with BigInteger comparison - return StrtodBigInteger(result, decimals, dLen, dExp); -} - -} // namespace internal -CEREAL_RAPIDJSON_NAMESPACE_END - -#endif // CEREAL_RAPIDJSON_STRTOD_ diff --git a/lib/cereal-1.3.0/include/cereal/external/rapidjson/internal/swap.h b/lib/cereal-1.3.0/include/cereal/external/rapidjson/internal/swap.h deleted file mode 100644 index 5d8910ce5..000000000 --- a/lib/cereal-1.3.0/include/cereal/external/rapidjson/internal/swap.h +++ /dev/null @@ -1,46 +0,0 @@ -// Tencent is pleased to support the open source community by making RapidJSON available. -// -// Copyright (C) 2015 THL A29 Limited, a Tencent company, and Milo Yip. All rights reserved. -// -// Licensed under the MIT License (the "License"); you may not use this file except -// in compliance with the License. You may obtain a copy of the License at -// -// http://opensource.org/licenses/MIT -// -// Unless required by applicable law or agreed to in writing, software distributed -// under the License is distributed on an "AS IS" BASIS, WITHOUT WARRANTIES OR -// CONDITIONS OF ANY KIND, either express or implied. See the License for the -// specific language governing permissions and limitations under the License. - -#ifndef CEREAL_RAPIDJSON_INTERNAL_SWAP_H_ -#define CEREAL_RAPIDJSON_INTERNAL_SWAP_H_ - -#include "../rapidjson.h" - -#if defined(__clang__) -CEREAL_RAPIDJSON_DIAG_PUSH -CEREAL_RAPIDJSON_DIAG_OFF(c++98-compat) -#endif - -CEREAL_RAPIDJSON_NAMESPACE_BEGIN -namespace internal { - -//! Custom swap() to avoid dependency on C++ header -/*! \tparam T Type of the arguments to swap, should be instantiated with primitive C++ types only. - \note This has the same semantics as std::swap(). -*/ -template -inline void Swap(T& a, T& b) CEREAL_RAPIDJSON_NOEXCEPT { - T tmp = a; - a = b; - b = tmp; -} - -} // namespace internal -CEREAL_RAPIDJSON_NAMESPACE_END - -#if defined(__clang__) -CEREAL_RAPIDJSON_DIAG_POP -#endif - -#endif // CEREAL_RAPIDJSON_INTERNAL_SWAP_H_ diff --git a/lib/cereal-1.3.0/include/cereal/external/rapidjson/istreamwrapper.h b/lib/cereal-1.3.0/include/cereal/external/rapidjson/istreamwrapper.h deleted file mode 100644 index 4df7ce3e2..000000000 --- a/lib/cereal-1.3.0/include/cereal/external/rapidjson/istreamwrapper.h +++ /dev/null @@ -1,128 +0,0 @@ -// Tencent is pleased to support the open source community by making RapidJSON available. -// -// Copyright (C) 2015 THL A29 Limited, a Tencent company, and Milo Yip. All rights reserved. -// -// Licensed under the MIT License (the "License"); you may not use this file except -// in compliance with the License. You may obtain a copy of the License at -// -// http://opensource.org/licenses/MIT -// -// Unless required by applicable law or agreed to in writing, software distributed -// under the License is distributed on an "AS IS" BASIS, WITHOUT WARRANTIES OR -// CONDITIONS OF ANY KIND, either express or implied. See the License for the -// specific language governing permissions and limitations under the License. - -#ifndef CEREAL_RAPIDJSON_ISTREAMWRAPPER_H_ -#define CEREAL_RAPIDJSON_ISTREAMWRAPPER_H_ - -#include "stream.h" -#include -#include - -#ifdef __clang__ -CEREAL_RAPIDJSON_DIAG_PUSH -CEREAL_RAPIDJSON_DIAG_OFF(padded) -#elif defined(_MSC_VER) -CEREAL_RAPIDJSON_DIAG_PUSH -CEREAL_RAPIDJSON_DIAG_OFF(4351) // new behavior: elements of array 'array' will be default initialized -#endif - -CEREAL_RAPIDJSON_NAMESPACE_BEGIN - -//! Wrapper of \c std::basic_istream into RapidJSON's Stream concept. -/*! - The classes can be wrapped including but not limited to: - - - \c std::istringstream - - \c std::stringstream - - \c std::wistringstream - - \c std::wstringstream - - \c std::ifstream - - \c std::fstream - - \c std::wifstream - - \c std::wfstream - - \tparam StreamType Class derived from \c std::basic_istream. -*/ - -template -class BasicIStreamWrapper { -public: - typedef typename StreamType::char_type Ch; - - //! Constructor. - /*! - \param stream stream opened for read. - */ - BasicIStreamWrapper(StreamType &stream) : stream_(stream), buffer_(peekBuffer_), bufferSize_(4), bufferLast_(0), current_(buffer_), readCount_(0), count_(0), eof_(false) { - Read(); - } - - //! Constructor. - /*! - \param stream stream opened for read. - \param buffer user-supplied buffer. - \param bufferSize size of buffer in bytes. Must >=4 bytes. - */ - BasicIStreamWrapper(StreamType &stream, char* buffer, size_t bufferSize) : stream_(stream), buffer_(buffer), bufferSize_(bufferSize), bufferLast_(0), current_(buffer_), readCount_(0), count_(0), eof_(false) { - CEREAL_RAPIDJSON_ASSERT(bufferSize >= 4); - Read(); - } - - Ch Peek() const { return *current_; } - Ch Take() { Ch c = *current_; Read(); return c; } - size_t Tell() const { return count_ + static_cast(current_ - buffer_); } - - // Not implemented - void Put(Ch) { CEREAL_RAPIDJSON_ASSERT(false); } - void Flush() { CEREAL_RAPIDJSON_ASSERT(false); } - Ch* PutBegin() { CEREAL_RAPIDJSON_ASSERT(false); return 0; } - size_t PutEnd(Ch*) { CEREAL_RAPIDJSON_ASSERT(false); return 0; } - - // For encoding detection only. - const Ch* Peek4() const { - return (current_ + 4 - !eof_ <= bufferLast_) ? current_ : 0; - } - -private: - BasicIStreamWrapper(); - BasicIStreamWrapper(const BasicIStreamWrapper&); - BasicIStreamWrapper& operator=(const BasicIStreamWrapper&); - - void Read() { - if (current_ < bufferLast_) - ++current_; - else if (!eof_) { - count_ += readCount_; - readCount_ = bufferSize_; - bufferLast_ = buffer_ + readCount_ - 1; - current_ = buffer_; - - if (!stream_.read(buffer_, static_cast(bufferSize_))) { - readCount_ = static_cast(stream_.gcount()); - *(bufferLast_ = buffer_ + readCount_) = '\0'; - eof_ = true; - } - } - } - - StreamType &stream_; - Ch peekBuffer_[4], *buffer_; - size_t bufferSize_; - Ch *bufferLast_; - Ch *current_; - size_t readCount_; - size_t count_; //!< Number of characters read - bool eof_; -}; - -typedef BasicIStreamWrapper IStreamWrapper; -typedef BasicIStreamWrapper WIStreamWrapper; - -#if defined(__clang__) || defined(_MSC_VER) -CEREAL_RAPIDJSON_DIAG_POP -#endif - -CEREAL_RAPIDJSON_NAMESPACE_END - -#endif // CEREAL_RAPIDJSON_ISTREAMWRAPPER_H_ diff --git a/lib/cereal-1.3.0/include/cereal/external/rapidjson/memorybuffer.h b/lib/cereal-1.3.0/include/cereal/external/rapidjson/memorybuffer.h deleted file mode 100644 index 0cd75cf47..000000000 --- a/lib/cereal-1.3.0/include/cereal/external/rapidjson/memorybuffer.h +++ /dev/null @@ -1,70 +0,0 @@ -// Tencent is pleased to support the open source community by making RapidJSON available. -// -// Copyright (C) 2015 THL A29 Limited, a Tencent company, and Milo Yip. All rights reserved. -// -// Licensed under the MIT License (the "License"); you may not use this file except -// in compliance with the License. You may obtain a copy of the License at -// -// http://opensource.org/licenses/MIT -// -// Unless required by applicable law or agreed to in writing, software distributed -// under the License is distributed on an "AS IS" BASIS, WITHOUT WARRANTIES OR -// CONDITIONS OF ANY KIND, either express or implied. See the License for the -// specific language governing permissions and limitations under the License. - -#ifndef CEREAL_RAPIDJSON_MEMORYBUFFER_H_ -#define CEREAL_RAPIDJSON_MEMORYBUFFER_H_ - -#include "stream.h" -#include "internal/stack.h" - -CEREAL_RAPIDJSON_NAMESPACE_BEGIN - -//! Represents an in-memory output byte stream. -/*! - This class is mainly for being wrapped by EncodedOutputStream or AutoUTFOutputStream. - - It is similar to FileWriteBuffer but the destination is an in-memory buffer instead of a file. - - Differences between MemoryBuffer and StringBuffer: - 1. StringBuffer has Encoding but MemoryBuffer is only a byte buffer. - 2. StringBuffer::GetString() returns a null-terminated string. MemoryBuffer::GetBuffer() returns a buffer without terminator. - - \tparam Allocator type for allocating memory buffer. - \note implements Stream concept -*/ -template -struct GenericMemoryBuffer { - typedef char Ch; // byte - - GenericMemoryBuffer(Allocator* allocator = 0, size_t capacity = kDefaultCapacity) : stack_(allocator, capacity) {} - - void Put(Ch c) { *stack_.template Push() = c; } - void Flush() {} - - void Clear() { stack_.Clear(); } - void ShrinkToFit() { stack_.ShrinkToFit(); } - Ch* Push(size_t count) { return stack_.template Push(count); } - void Pop(size_t count) { stack_.template Pop(count); } - - const Ch* GetBuffer() const { - return stack_.template Bottom(); - } - - size_t GetSize() const { return stack_.GetSize(); } - - static const size_t kDefaultCapacity = 256; - mutable internal::Stack stack_; -}; - -typedef GenericMemoryBuffer<> MemoryBuffer; - -//! Implement specialized version of PutN() with memset() for better performance. -template<> -inline void PutN(MemoryBuffer& memoryBuffer, char c, size_t n) { - std::memset(memoryBuffer.stack_.Push(n), c, n * sizeof(c)); -} - -CEREAL_RAPIDJSON_NAMESPACE_END - -#endif // CEREAL_RAPIDJSON_MEMORYBUFFER_H_ diff --git a/lib/cereal-1.3.0/include/cereal/external/rapidjson/memorystream.h b/lib/cereal-1.3.0/include/cereal/external/rapidjson/memorystream.h deleted file mode 100644 index 326bda54f..000000000 --- a/lib/cereal-1.3.0/include/cereal/external/rapidjson/memorystream.h +++ /dev/null @@ -1,71 +0,0 @@ -// Tencent is pleased to support the open source community by making RapidJSON available. -// -// Copyright (C) 2015 THL A29 Limited, a Tencent company, and Milo Yip. All rights reserved. -// -// Licensed under the MIT License (the "License"); you may not use this file except -// in compliance with the License. You may obtain a copy of the License at -// -// http://opensource.org/licenses/MIT -// -// Unless required by applicable law or agreed to in writing, software distributed -// under the License is distributed on an "AS IS" BASIS, WITHOUT WARRANTIES OR -// CONDITIONS OF ANY KIND, either express or implied. See the License for the -// specific language governing permissions and limitations under the License. - -#ifndef CEREAL_RAPIDJSON_MEMORYSTREAM_H_ -#define CEREAL_RAPIDJSON_MEMORYSTREAM_H_ - -#include "stream.h" - -#ifdef __clang__ -CEREAL_RAPIDJSON_DIAG_PUSH -CEREAL_RAPIDJSON_DIAG_OFF(unreachable-code) -CEREAL_RAPIDJSON_DIAG_OFF(missing-noreturn) -#endif - -CEREAL_RAPIDJSON_NAMESPACE_BEGIN - -//! Represents an in-memory input byte stream. -/*! - This class is mainly for being wrapped by EncodedInputStream or AutoUTFInputStream. - - It is similar to FileReadBuffer but the source is an in-memory buffer instead of a file. - - Differences between MemoryStream and StringStream: - 1. StringStream has encoding but MemoryStream is a byte stream. - 2. MemoryStream needs size of the source buffer and the buffer don't need to be null terminated. StringStream assume null-terminated string as source. - 3. MemoryStream supports Peek4() for encoding detection. StringStream is specified with an encoding so it should not have Peek4(). - \note implements Stream concept -*/ -struct MemoryStream { - typedef char Ch; // byte - - MemoryStream(const Ch *src, size_t size) : src_(src), begin_(src), end_(src + size), size_(size) {} - - Ch Peek() const { return CEREAL_RAPIDJSON_UNLIKELY(src_ == end_) ? '\0' : *src_; } - Ch Take() { return CEREAL_RAPIDJSON_UNLIKELY(src_ == end_) ? '\0' : *src_++; } - size_t Tell() const { return static_cast(src_ - begin_); } - - Ch* PutBegin() { CEREAL_RAPIDJSON_ASSERT(false); return 0; } - void Put(Ch) { CEREAL_RAPIDJSON_ASSERT(false); } - void Flush() { CEREAL_RAPIDJSON_ASSERT(false); } - size_t PutEnd(Ch*) { CEREAL_RAPIDJSON_ASSERT(false); return 0; } - - // For encoding detection only. - const Ch* Peek4() const { - return Tell() + 4 <= size_ ? src_ : 0; - } - - const Ch* src_; //!< Current read position. - const Ch* begin_; //!< Original head of the string. - const Ch* end_; //!< End of stream. - size_t size_; //!< Size of the stream. -}; - -CEREAL_RAPIDJSON_NAMESPACE_END - -#ifdef __clang__ -CEREAL_RAPIDJSON_DIAG_POP -#endif - -#endif // CEREAL_RAPIDJSON_MEMORYBUFFER_H_ diff --git a/lib/cereal-1.3.0/include/cereal/external/rapidjson/msinttypes/inttypes.h b/lib/cereal-1.3.0/include/cereal/external/rapidjson/msinttypes/inttypes.h deleted file mode 100644 index 18111286b..000000000 --- a/lib/cereal-1.3.0/include/cereal/external/rapidjson/msinttypes/inttypes.h +++ /dev/null @@ -1,316 +0,0 @@ -// ISO C9x compliant inttypes.h for Microsoft Visual Studio -// Based on ISO/IEC 9899:TC2 Committee draft (May 6, 2005) WG14/N1124 -// -// Copyright (c) 2006-2013 Alexander Chemeris -// -// Redistribution and use in source and binary forms, with or without -// modification, are permitted provided that the following conditions are met: -// -// 1. Redistributions of source code must retain the above copyright notice, -// this list of conditions and the following disclaimer. -// -// 2. Redistributions in binary form must reproduce the above copyright -// notice, this list of conditions and the following disclaimer in the -// documentation and/or other materials provided with the distribution. -// -// 3. Neither the name of the product nor the names of its contributors may -// be used to endorse or promote products derived from this software -// without specific prior written permission. -// -// THIS SOFTWARE IS PROVIDED BY THE AUTHOR ``AS IS'' AND ANY EXPRESS OR IMPLIED -// WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED WARRANTIES OF -// MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO -// EVENT SHALL THE AUTHOR BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, -// SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, -// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR PROFITS; -// OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF LIABILITY, -// WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR -// OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF -// ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. -// -/////////////////////////////////////////////////////////////////////////////// - -// The above software in this distribution may have been modified by -// THL A29 Limited ("Tencent Modifications"). -// All Tencent Modifications are Copyright (C) 2015 THL A29 Limited. - -#ifndef _MSC_VER // [ -#error "Use this header only with Microsoft Visual C++ compilers!" -#endif // _MSC_VER ] - -#ifndef _MSC_INTTYPES_H_ // [ -#define _MSC_INTTYPES_H_ - -#if _MSC_VER > 1000 -#pragma once -#endif - -#include "stdint.h" - -// miloyip: VC supports inttypes.h since VC2013 -#if _MSC_VER >= 1800 -#include -#else - -// 7.8 Format conversion of integer types - -typedef struct { - intmax_t quot; - intmax_t rem; -} imaxdiv_t; - -// 7.8.1 Macros for format specifiers - -#if !defined(__cplusplus) || defined(__STDC_FORMAT_MACROS) // [ See footnote 185 at page 198 - -// The fprintf macros for signed integers are: -#define PRId8 "d" -#define PRIi8 "i" -#define PRIdLEAST8 "d" -#define PRIiLEAST8 "i" -#define PRIdFAST8 "d" -#define PRIiFAST8 "i" - -#define PRId16 "hd" -#define PRIi16 "hi" -#define PRIdLEAST16 "hd" -#define PRIiLEAST16 "hi" -#define PRIdFAST16 "hd" -#define PRIiFAST16 "hi" - -#define PRId32 "I32d" -#define PRIi32 "I32i" -#define PRIdLEAST32 "I32d" -#define PRIiLEAST32 "I32i" -#define PRIdFAST32 "I32d" -#define PRIiFAST32 "I32i" - -#define PRId64 "I64d" -#define PRIi64 "I64i" -#define PRIdLEAST64 "I64d" -#define PRIiLEAST64 "I64i" -#define PRIdFAST64 "I64d" -#define PRIiFAST64 "I64i" - -#define PRIdMAX "I64d" -#define PRIiMAX "I64i" - -#define PRIdPTR "Id" -#define PRIiPTR "Ii" - -// The fprintf macros for unsigned integers are: -#define PRIo8 "o" -#define PRIu8 "u" -#define PRIx8 "x" -#define PRIX8 "X" -#define PRIoLEAST8 "o" -#define PRIuLEAST8 "u" -#define PRIxLEAST8 "x" -#define PRIXLEAST8 "X" -#define PRIoFAST8 "o" -#define PRIuFAST8 "u" -#define PRIxFAST8 "x" -#define PRIXFAST8 "X" - -#define PRIo16 "ho" -#define PRIu16 "hu" -#define PRIx16 "hx" -#define PRIX16 "hX" -#define PRIoLEAST16 "ho" -#define PRIuLEAST16 "hu" -#define PRIxLEAST16 "hx" -#define PRIXLEAST16 "hX" -#define PRIoFAST16 "ho" -#define PRIuFAST16 "hu" -#define PRIxFAST16 "hx" -#define PRIXFAST16 "hX" - -#define PRIo32 "I32o" -#define PRIu32 "I32u" -#define PRIx32 "I32x" -#define PRIX32 "I32X" -#define PRIoLEAST32 "I32o" -#define PRIuLEAST32 "I32u" -#define PRIxLEAST32 "I32x" -#define PRIXLEAST32 "I32X" -#define PRIoFAST32 "I32o" -#define PRIuFAST32 "I32u" -#define PRIxFAST32 "I32x" -#define PRIXFAST32 "I32X" - -#define PRIo64 "I64o" -#define PRIu64 "I64u" -#define PRIx64 "I64x" -#define PRIX64 "I64X" -#define PRIoLEAST64 "I64o" -#define PRIuLEAST64 "I64u" -#define PRIxLEAST64 "I64x" -#define PRIXLEAST64 "I64X" -#define PRIoFAST64 "I64o" -#define PRIuFAST64 "I64u" -#define PRIxFAST64 "I64x" -#define PRIXFAST64 "I64X" - -#define PRIoMAX "I64o" -#define PRIuMAX "I64u" -#define PRIxMAX "I64x" -#define PRIXMAX "I64X" - -#define PRIoPTR "Io" -#define PRIuPTR "Iu" -#define PRIxPTR "Ix" -#define PRIXPTR "IX" - -// The fscanf macros for signed integers are: -#define SCNd8 "d" -#define SCNi8 "i" -#define SCNdLEAST8 "d" -#define SCNiLEAST8 "i" -#define SCNdFAST8 "d" -#define SCNiFAST8 "i" - -#define SCNd16 "hd" -#define SCNi16 "hi" -#define SCNdLEAST16 "hd" -#define SCNiLEAST16 "hi" -#define SCNdFAST16 "hd" -#define SCNiFAST16 "hi" - -#define SCNd32 "ld" -#define SCNi32 "li" -#define SCNdLEAST32 "ld" -#define SCNiLEAST32 "li" -#define SCNdFAST32 "ld" -#define SCNiFAST32 "li" - -#define SCNd64 "I64d" -#define SCNi64 "I64i" -#define SCNdLEAST64 "I64d" -#define SCNiLEAST64 "I64i" -#define SCNdFAST64 "I64d" -#define SCNiFAST64 "I64i" - -#define SCNdMAX "I64d" -#define SCNiMAX "I64i" - -#ifdef _WIN64 // [ -# define SCNdPTR "I64d" -# define SCNiPTR "I64i" -#else // _WIN64 ][ -# define SCNdPTR "ld" -# define SCNiPTR "li" -#endif // _WIN64 ] - -// The fscanf macros for unsigned integers are: -#define SCNo8 "o" -#define SCNu8 "u" -#define SCNx8 "x" -#define SCNX8 "X" -#define SCNoLEAST8 "o" -#define SCNuLEAST8 "u" -#define SCNxLEAST8 "x" -#define SCNXLEAST8 "X" -#define SCNoFAST8 "o" -#define SCNuFAST8 "u" -#define SCNxFAST8 "x" -#define SCNXFAST8 "X" - -#define SCNo16 "ho" -#define SCNu16 "hu" -#define SCNx16 "hx" -#define SCNX16 "hX" -#define SCNoLEAST16 "ho" -#define SCNuLEAST16 "hu" -#define SCNxLEAST16 "hx" -#define SCNXLEAST16 "hX" -#define SCNoFAST16 "ho" -#define SCNuFAST16 "hu" -#define SCNxFAST16 "hx" -#define SCNXFAST16 "hX" - -#define SCNo32 "lo" -#define SCNu32 "lu" -#define SCNx32 "lx" -#define SCNX32 "lX" -#define SCNoLEAST32 "lo" -#define SCNuLEAST32 "lu" -#define SCNxLEAST32 "lx" -#define SCNXLEAST32 "lX" -#define SCNoFAST32 "lo" -#define SCNuFAST32 "lu" -#define SCNxFAST32 "lx" -#define SCNXFAST32 "lX" - -#define SCNo64 "I64o" -#define SCNu64 "I64u" -#define SCNx64 "I64x" -#define SCNX64 "I64X" -#define SCNoLEAST64 "I64o" -#define SCNuLEAST64 "I64u" -#define SCNxLEAST64 "I64x" -#define SCNXLEAST64 "I64X" -#define SCNoFAST64 "I64o" -#define SCNuFAST64 "I64u" -#define SCNxFAST64 "I64x" -#define SCNXFAST64 "I64X" - -#define SCNoMAX "I64o" -#define SCNuMAX "I64u" -#define SCNxMAX "I64x" -#define SCNXMAX "I64X" - -#ifdef _WIN64 // [ -# define SCNoPTR "I64o" -# define SCNuPTR "I64u" -# define SCNxPTR "I64x" -# define SCNXPTR "I64X" -#else // _WIN64 ][ -# define SCNoPTR "lo" -# define SCNuPTR "lu" -# define SCNxPTR "lx" -# define SCNXPTR "lX" -#endif // _WIN64 ] - -#endif // __STDC_FORMAT_MACROS ] - -// 7.8.2 Functions for greatest-width integer types - -// 7.8.2.1 The imaxabs function -#define imaxabs _abs64 - -// 7.8.2.2 The imaxdiv function - -// This is modified version of div() function from Microsoft's div.c found -// in %MSVC.NET%\crt\src\div.c -#ifdef STATIC_IMAXDIV // [ -static -#else // STATIC_IMAXDIV ][ -_inline -#endif // STATIC_IMAXDIV ] -imaxdiv_t __cdecl imaxdiv(intmax_t numer, intmax_t denom) -{ - imaxdiv_t result; - - result.quot = numer / denom; - result.rem = numer % denom; - - if (numer < 0 && result.rem > 0) { - // did division wrong; must fix up - ++result.quot; - result.rem -= denom; - } - - return result; -} - -// 7.8.2.3 The strtoimax and strtoumax functions -#define strtoimax _strtoi64 -#define strtoumax _strtoui64 - -// 7.8.2.4 The wcstoimax and wcstoumax functions -#define wcstoimax _wcstoi64 -#define wcstoumax _wcstoui64 - -#endif // _MSC_VER >= 1800 - -#endif // _MSC_INTTYPES_H_ ] diff --git a/lib/cereal-1.3.0/include/cereal/external/rapidjson/msinttypes/stdint.h b/lib/cereal-1.3.0/include/cereal/external/rapidjson/msinttypes/stdint.h deleted file mode 100644 index 3d4477b9a..000000000 --- a/lib/cereal-1.3.0/include/cereal/external/rapidjson/msinttypes/stdint.h +++ /dev/null @@ -1,300 +0,0 @@ -// ISO C9x compliant stdint.h for Microsoft Visual Studio -// Based on ISO/IEC 9899:TC2 Committee draft (May 6, 2005) WG14/N1124 -// -// Copyright (c) 2006-2013 Alexander Chemeris -// -// Redistribution and use in source and binary forms, with or without -// modification, are permitted provided that the following conditions are met: -// -// 1. Redistributions of source code must retain the above copyright notice, -// this list of conditions and the following disclaimer. -// -// 2. Redistributions in binary form must reproduce the above copyright -// notice, this list of conditions and the following disclaimer in the -// documentation and/or other materials provided with the distribution. -// -// 3. Neither the name of the product nor the names of its contributors may -// be used to endorse or promote products derived from this software -// without specific prior written permission. -// -// THIS SOFTWARE IS PROVIDED BY THE AUTHOR ``AS IS'' AND ANY EXPRESS OR IMPLIED -// WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED WARRANTIES OF -// MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO -// EVENT SHALL THE AUTHOR BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, -// SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, -// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR PROFITS; -// OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF LIABILITY, -// WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR -// OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF -// ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. -// -/////////////////////////////////////////////////////////////////////////////// - -// The above software in this distribution may have been modified by -// THL A29 Limited ("Tencent Modifications"). -// All Tencent Modifications are Copyright (C) 2015 THL A29 Limited. - -#ifndef _MSC_VER // [ -#error "Use this header only with Microsoft Visual C++ compilers!" -#endif // _MSC_VER ] - -#ifndef _MSC_STDINT_H_ // [ -#define _MSC_STDINT_H_ - -#if _MSC_VER > 1000 -#pragma once -#endif - -// miloyip: Originally Visual Studio 2010 uses its own stdint.h. However it generates warning with INT64_C(), so change to use this file for vs2010. -#if _MSC_VER >= 1600 // [ -#include - -#if !defined(__cplusplus) || defined(__STDC_CONSTANT_MACROS) // [ See footnote 224 at page 260 - -#undef INT8_C -#undef INT16_C -#undef INT32_C -#undef INT64_C -#undef UINT8_C -#undef UINT16_C -#undef UINT32_C -#undef UINT64_C - -// 7.18.4.1 Macros for minimum-width integer constants - -#define INT8_C(val) val##i8 -#define INT16_C(val) val##i16 -#define INT32_C(val) val##i32 -#define INT64_C(val) val##i64 - -#define UINT8_C(val) val##ui8 -#define UINT16_C(val) val##ui16 -#define UINT32_C(val) val##ui32 -#define UINT64_C(val) val##ui64 - -// 7.18.4.2 Macros for greatest-width integer constants -// These #ifndef's are needed to prevent collisions with . -// Check out Issue 9 for the details. -#ifndef INTMAX_C // [ -# define INTMAX_C INT64_C -#endif // INTMAX_C ] -#ifndef UINTMAX_C // [ -# define UINTMAX_C UINT64_C -#endif // UINTMAX_C ] - -#endif // __STDC_CONSTANT_MACROS ] - -#else // ] _MSC_VER >= 1700 [ - -#include - -// For Visual Studio 6 in C++ mode and for many Visual Studio versions when -// compiling for ARM we have to wrap include with 'extern "C++" {}' -// or compiler would give many errors like this: -// error C2733: second C linkage of overloaded function 'wmemchr' not allowed -#if defined(__cplusplus) && !defined(_M_ARM) -extern "C" { -#endif -# include -#if defined(__cplusplus) && !defined(_M_ARM) -} -#endif - -// Define _W64 macros to mark types changing their size, like intptr_t. -#ifndef _W64 -# if !defined(__midl) && (defined(_X86_) || defined(_M_IX86)) && _MSC_VER >= 1300 -# define _W64 __w64 -# else -# define _W64 -# endif -#endif - - -// 7.18.1 Integer types - -// 7.18.1.1 Exact-width integer types - -// Visual Studio 6 and Embedded Visual C++ 4 doesn't -// realize that, e.g. char has the same size as __int8 -// so we give up on __intX for them. -#if (_MSC_VER < 1300) - typedef signed char int8_t; - typedef signed short int16_t; - typedef signed int int32_t; - typedef unsigned char uint8_t; - typedef unsigned short uint16_t; - typedef unsigned int uint32_t; -#else - typedef signed __int8 int8_t; - typedef signed __int16 int16_t; - typedef signed __int32 int32_t; - typedef unsigned __int8 uint8_t; - typedef unsigned __int16 uint16_t; - typedef unsigned __int32 uint32_t; -#endif -typedef signed __int64 int64_t; -typedef unsigned __int64 uint64_t; - - -// 7.18.1.2 Minimum-width integer types -typedef int8_t int_least8_t; -typedef int16_t int_least16_t; -typedef int32_t int_least32_t; -typedef int64_t int_least64_t; -typedef uint8_t uint_least8_t; -typedef uint16_t uint_least16_t; -typedef uint32_t uint_least32_t; -typedef uint64_t uint_least64_t; - -// 7.18.1.3 Fastest minimum-width integer types -typedef int8_t int_fast8_t; -typedef int16_t int_fast16_t; -typedef int32_t int_fast32_t; -typedef int64_t int_fast64_t; -typedef uint8_t uint_fast8_t; -typedef uint16_t uint_fast16_t; -typedef uint32_t uint_fast32_t; -typedef uint64_t uint_fast64_t; - -// 7.18.1.4 Integer types capable of holding object pointers -#ifdef _WIN64 // [ - typedef signed __int64 intptr_t; - typedef unsigned __int64 uintptr_t; -#else // _WIN64 ][ - typedef _W64 signed int intptr_t; - typedef _W64 unsigned int uintptr_t; -#endif // _WIN64 ] - -// 7.18.1.5 Greatest-width integer types -typedef int64_t intmax_t; -typedef uint64_t uintmax_t; - - -// 7.18.2 Limits of specified-width integer types - -#if !defined(__cplusplus) || defined(__STDC_LIMIT_MACROS) // [ See footnote 220 at page 257 and footnote 221 at page 259 - -// 7.18.2.1 Limits of exact-width integer types -#define INT8_MIN ((int8_t)_I8_MIN) -#define INT8_MAX _I8_MAX -#define INT16_MIN ((int16_t)_I16_MIN) -#define INT16_MAX _I16_MAX -#define INT32_MIN ((int32_t)_I32_MIN) -#define INT32_MAX _I32_MAX -#define INT64_MIN ((int64_t)_I64_MIN) -#define INT64_MAX _I64_MAX -#define UINT8_MAX _UI8_MAX -#define UINT16_MAX _UI16_MAX -#define UINT32_MAX _UI32_MAX -#define UINT64_MAX _UI64_MAX - -// 7.18.2.2 Limits of minimum-width integer types -#define INT_LEAST8_MIN INT8_MIN -#define INT_LEAST8_MAX INT8_MAX -#define INT_LEAST16_MIN INT16_MIN -#define INT_LEAST16_MAX INT16_MAX -#define INT_LEAST32_MIN INT32_MIN -#define INT_LEAST32_MAX INT32_MAX -#define INT_LEAST64_MIN INT64_MIN -#define INT_LEAST64_MAX INT64_MAX -#define UINT_LEAST8_MAX UINT8_MAX -#define UINT_LEAST16_MAX UINT16_MAX -#define UINT_LEAST32_MAX UINT32_MAX -#define UINT_LEAST64_MAX UINT64_MAX - -// 7.18.2.3 Limits of fastest minimum-width integer types -#define INT_FAST8_MIN INT8_MIN -#define INT_FAST8_MAX INT8_MAX -#define INT_FAST16_MIN INT16_MIN -#define INT_FAST16_MAX INT16_MAX -#define INT_FAST32_MIN INT32_MIN -#define INT_FAST32_MAX INT32_MAX -#define INT_FAST64_MIN INT64_MIN -#define INT_FAST64_MAX INT64_MAX -#define UINT_FAST8_MAX UINT8_MAX -#define UINT_FAST16_MAX UINT16_MAX -#define UINT_FAST32_MAX UINT32_MAX -#define UINT_FAST64_MAX UINT64_MAX - -// 7.18.2.4 Limits of integer types capable of holding object pointers -#ifdef _WIN64 // [ -# define INTPTR_MIN INT64_MIN -# define INTPTR_MAX INT64_MAX -# define UINTPTR_MAX UINT64_MAX -#else // _WIN64 ][ -# define INTPTR_MIN INT32_MIN -# define INTPTR_MAX INT32_MAX -# define UINTPTR_MAX UINT32_MAX -#endif // _WIN64 ] - -// 7.18.2.5 Limits of greatest-width integer types -#define INTMAX_MIN INT64_MIN -#define INTMAX_MAX INT64_MAX -#define UINTMAX_MAX UINT64_MAX - -// 7.18.3 Limits of other integer types - -#ifdef _WIN64 // [ -# define PTRDIFF_MIN _I64_MIN -# define PTRDIFF_MAX _I64_MAX -#else // _WIN64 ][ -# define PTRDIFF_MIN _I32_MIN -# define PTRDIFF_MAX _I32_MAX -#endif // _WIN64 ] - -#define SIG_ATOMIC_MIN INT_MIN -#define SIG_ATOMIC_MAX INT_MAX - -#ifndef SIZE_MAX // [ -# ifdef _WIN64 // [ -# define SIZE_MAX _UI64_MAX -# else // _WIN64 ][ -# define SIZE_MAX _UI32_MAX -# endif // _WIN64 ] -#endif // SIZE_MAX ] - -// WCHAR_MIN and WCHAR_MAX are also defined in -#ifndef WCHAR_MIN // [ -# define WCHAR_MIN 0 -#endif // WCHAR_MIN ] -#ifndef WCHAR_MAX // [ -# define WCHAR_MAX _UI16_MAX -#endif // WCHAR_MAX ] - -#define WINT_MIN 0 -#define WINT_MAX _UI16_MAX - -#endif // __STDC_LIMIT_MACROS ] - - -// 7.18.4 Limits of other integer types - -#if !defined(__cplusplus) || defined(__STDC_CONSTANT_MACROS) // [ See footnote 224 at page 260 - -// 7.18.4.1 Macros for minimum-width integer constants - -#define INT8_C(val) val##i8 -#define INT16_C(val) val##i16 -#define INT32_C(val) val##i32 -#define INT64_C(val) val##i64 - -#define UINT8_C(val) val##ui8 -#define UINT16_C(val) val##ui16 -#define UINT32_C(val) val##ui32 -#define UINT64_C(val) val##ui64 - -// 7.18.4.2 Macros for greatest-width integer constants -// These #ifndef's are needed to prevent collisions with . -// Check out Issue 9 for the details. -#ifndef INTMAX_C // [ -# define INTMAX_C INT64_C -#endif // INTMAX_C ] -#ifndef UINTMAX_C // [ -# define UINTMAX_C UINT64_C -#endif // UINTMAX_C ] - -#endif // __STDC_CONSTANT_MACROS ] - -#endif // _MSC_VER >= 1600 ] - -#endif // _MSC_STDINT_H_ ] diff --git a/lib/cereal-1.3.0/include/cereal/external/rapidjson/ostreamwrapper.h b/lib/cereal-1.3.0/include/cereal/external/rapidjson/ostreamwrapper.h deleted file mode 100644 index 58c034a24..000000000 --- a/lib/cereal-1.3.0/include/cereal/external/rapidjson/ostreamwrapper.h +++ /dev/null @@ -1,81 +0,0 @@ -// Tencent is pleased to support the open source community by making RapidJSON available. -// -// Copyright (C) 2015 THL A29 Limited, a Tencent company, and Milo Yip. All rights reserved. -// -// Licensed under the MIT License (the "License"); you may not use this file except -// in compliance with the License. You may obtain a copy of the License at -// -// http://opensource.org/licenses/MIT -// -// Unless required by applicable law or agreed to in writing, software distributed -// under the License is distributed on an "AS IS" BASIS, WITHOUT WARRANTIES OR -// CONDITIONS OF ANY KIND, either express or implied. See the License for the -// specific language governing permissions and limitations under the License. - -#ifndef CEREAL_RAPIDJSON_OSTREAMWRAPPER_H_ -#define CEREAL_RAPIDJSON_OSTREAMWRAPPER_H_ - -#include "stream.h" -#include - -#ifdef __clang__ -CEREAL_RAPIDJSON_DIAG_PUSH -CEREAL_RAPIDJSON_DIAG_OFF(padded) -#endif - -CEREAL_RAPIDJSON_NAMESPACE_BEGIN - -//! Wrapper of \c std::basic_ostream into RapidJSON's Stream concept. -/*! - The classes can be wrapped including but not limited to: - - - \c std::ostringstream - - \c std::stringstream - - \c std::wpstringstream - - \c std::wstringstream - - \c std::ifstream - - \c std::fstream - - \c std::wofstream - - \c std::wfstream - - \tparam StreamType Class derived from \c std::basic_ostream. -*/ - -template -class BasicOStreamWrapper { -public: - typedef typename StreamType::char_type Ch; - BasicOStreamWrapper(StreamType& stream) : stream_(stream) {} - - void Put(Ch c) { - stream_.put(c); - } - - void Flush() { - stream_.flush(); - } - - // Not implemented - char Peek() const { CEREAL_RAPIDJSON_ASSERT(false); return 0; } - char Take() { CEREAL_RAPIDJSON_ASSERT(false); return 0; } - size_t Tell() const { CEREAL_RAPIDJSON_ASSERT(false); return 0; } - char* PutBegin() { CEREAL_RAPIDJSON_ASSERT(false); return 0; } - size_t PutEnd(char*) { CEREAL_RAPIDJSON_ASSERT(false); return 0; } - -private: - BasicOStreamWrapper(const BasicOStreamWrapper&); - BasicOStreamWrapper& operator=(const BasicOStreamWrapper&); - - StreamType& stream_; -}; - -typedef BasicOStreamWrapper OStreamWrapper; -typedef BasicOStreamWrapper WOStreamWrapper; - -#ifdef __clang__ -CEREAL_RAPIDJSON_DIAG_POP -#endif - -CEREAL_RAPIDJSON_NAMESPACE_END - -#endif // CEREAL_RAPIDJSON_OSTREAMWRAPPER_H_ diff --git a/lib/cereal-1.3.0/include/cereal/external/rapidjson/pointer.h b/lib/cereal-1.3.0/include/cereal/external/rapidjson/pointer.h deleted file mode 100644 index 930970f98..000000000 --- a/lib/cereal-1.3.0/include/cereal/external/rapidjson/pointer.h +++ /dev/null @@ -1,1414 +0,0 @@ -// Tencent is pleased to support the open source community by making RapidJSON available. -// -// Copyright (C) 2015 THL A29 Limited, a Tencent company, and Milo Yip. All rights reserved. -// -// Licensed under the MIT License (the "License"); you may not use this file except -// in compliance with the License. You may obtain a copy of the License at -// -// http://opensource.org/licenses/MIT -// -// Unless required by applicable law or agreed to in writing, software distributed -// under the License is distributed on an "AS IS" BASIS, WITHOUT WARRANTIES OR -// CONDITIONS OF ANY KIND, either express or implied. See the License for the -// specific language governing permissions and limitations under the License. - -#ifndef CEREAL_RAPIDJSON_POINTER_H_ -#define CEREAL_RAPIDJSON_POINTER_H_ - -#include "document.h" -#include "internal/itoa.h" - -#ifdef __clang__ -CEREAL_RAPIDJSON_DIAG_PUSH -CEREAL_RAPIDJSON_DIAG_OFF(switch-enum) -#elif defined(_MSC_VER) -CEREAL_RAPIDJSON_DIAG_PUSH -CEREAL_RAPIDJSON_DIAG_OFF(4512) // assignment operator could not be generated -#endif - -CEREAL_RAPIDJSON_NAMESPACE_BEGIN - -static const SizeType kPointerInvalidIndex = ~SizeType(0); //!< Represents an invalid index in GenericPointer::Token - -//! Error code of parsing. -/*! \ingroup CEREAL_RAPIDJSON_ERRORS - \see GenericPointer::GenericPointer, GenericPointer::GetParseErrorCode -*/ -enum PointerParseErrorCode { - kPointerParseErrorNone = 0, //!< The parse is successful - - kPointerParseErrorTokenMustBeginWithSolidus, //!< A token must begin with a '/' - kPointerParseErrorInvalidEscape, //!< Invalid escape - kPointerParseErrorInvalidPercentEncoding, //!< Invalid percent encoding in URI fragment - kPointerParseErrorCharacterMustPercentEncode //!< A character must percent encoded in URI fragment -}; - -/////////////////////////////////////////////////////////////////////////////// -// GenericPointer - -//! Represents a JSON Pointer. Use Pointer for UTF8 encoding and default allocator. -/*! - This class implements RFC 6901 "JavaScript Object Notation (JSON) Pointer" - (https://tools.ietf.org/html/rfc6901). - - A JSON pointer is for identifying a specific value in a JSON document - (GenericDocument). It can simplify coding of DOM tree manipulation, because it - can access multiple-level depth of DOM tree with single API call. - - After it parses a string representation (e.g. "/foo/0" or URI fragment - representation (e.g. "#/foo/0") into its internal representation (tokens), - it can be used to resolve a specific value in multiple documents, or sub-tree - of documents. - - Contrary to GenericValue, Pointer can be copy constructed and copy assigned. - Apart from assignment, a Pointer cannot be modified after construction. - - Although Pointer is very convenient, please aware that constructing Pointer - involves parsing and dynamic memory allocation. A special constructor with user- - supplied tokens eliminates these. - - GenericPointer depends on GenericDocument and GenericValue. - - \tparam ValueType The value type of the DOM tree. E.g. GenericValue > - \tparam Allocator The allocator type for allocating memory for internal representation. - - \note GenericPointer uses same encoding of ValueType. - However, Allocator of GenericPointer is independent of Allocator of Value. -*/ -template -class GenericPointer { -public: - typedef typename ValueType::EncodingType EncodingType; //!< Encoding type from Value - typedef typename ValueType::Ch Ch; //!< Character type from Value - - //! A token is the basic units of internal representation. - /*! - A JSON pointer string representation "/foo/123" is parsed to two tokens: - "foo" and 123. 123 will be represented in both numeric form and string form. - They are resolved according to the actual value type (object or array). - - For token that are not numbers, or the numeric value is out of bound - (greater than limits of SizeType), they are only treated as string form - (i.e. the token's index will be equal to kPointerInvalidIndex). - - This struct is public so that user can create a Pointer without parsing and - allocation, using a special constructor. - */ - struct Token { - const Ch* name; //!< Name of the token. It has null character at the end but it can contain null character. - SizeType length; //!< Length of the name. - SizeType index; //!< A valid array index, if it is not equal to kPointerInvalidIndex. - }; - - //!@name Constructors and destructor. - //@{ - - //! Default constructor. - GenericPointer(Allocator* allocator = 0) : allocator_(allocator), ownAllocator_(), nameBuffer_(), tokens_(), tokenCount_(), parseErrorOffset_(), parseErrorCode_(kPointerParseErrorNone) {} - - //! Constructor that parses a string or URI fragment representation. - /*! - \param source A null-terminated, string or URI fragment representation of JSON pointer. - \param allocator User supplied allocator for this pointer. If no allocator is provided, it creates a self-owned one. - */ - explicit GenericPointer(const Ch* source, Allocator* allocator = 0) : allocator_(allocator), ownAllocator_(), nameBuffer_(), tokens_(), tokenCount_(), parseErrorOffset_(), parseErrorCode_(kPointerParseErrorNone) { - Parse(source, internal::StrLen(source)); - } - -#if CEREAL_RAPIDJSON_HAS_STDSTRING - //! Constructor that parses a string or URI fragment representation. - /*! - \param source A string or URI fragment representation of JSON pointer. - \param allocator User supplied allocator for this pointer. If no allocator is provided, it creates a self-owned one. - \note Requires the definition of the preprocessor symbol \ref CEREAL_RAPIDJSON_HAS_STDSTRING. - */ - explicit GenericPointer(const std::basic_string& source, Allocator* allocator = 0) : allocator_(allocator), ownAllocator_(), nameBuffer_(), tokens_(), tokenCount_(), parseErrorOffset_(), parseErrorCode_(kPointerParseErrorNone) { - Parse(source.c_str(), source.size()); - } -#endif - - //! Constructor that parses a string or URI fragment representation, with length of the source string. - /*! - \param source A string or URI fragment representation of JSON pointer. - \param length Length of source. - \param allocator User supplied allocator for this pointer. If no allocator is provided, it creates a self-owned one. - \note Slightly faster than the overload without length. - */ - GenericPointer(const Ch* source, size_t length, Allocator* allocator = 0) : allocator_(allocator), ownAllocator_(), nameBuffer_(), tokens_(), tokenCount_(), parseErrorOffset_(), parseErrorCode_(kPointerParseErrorNone) { - Parse(source, length); - } - - //! Constructor with user-supplied tokens. - /*! - This constructor let user supplies const array of tokens. - This prevents the parsing process and eliminates allocation. - This is preferred for memory constrained environments. - - \param tokens An constant array of tokens representing the JSON pointer. - \param tokenCount Number of tokens. - - \b Example - \code - #define NAME(s) { s, sizeof(s) / sizeof(s[0]) - 1, kPointerInvalidIndex } - #define INDEX(i) { #i, sizeof(#i) - 1, i } - - static const Pointer::Token kTokens[] = { NAME("foo"), INDEX(123) }; - static const Pointer p(kTokens, sizeof(kTokens) / sizeof(kTokens[0])); - // Equivalent to static const Pointer p("/foo/123"); - - #undef NAME - #undef INDEX - \endcode - */ - GenericPointer(const Token* tokens, size_t tokenCount) : allocator_(), ownAllocator_(), nameBuffer_(), tokens_(const_cast(tokens)), tokenCount_(tokenCount), parseErrorOffset_(), parseErrorCode_(kPointerParseErrorNone) {} - - //! Copy constructor. - GenericPointer(const GenericPointer& rhs) : allocator_(rhs.allocator_), ownAllocator_(), nameBuffer_(), tokens_(), tokenCount_(), parseErrorOffset_(), parseErrorCode_(kPointerParseErrorNone) { - *this = rhs; - } - - //! Copy constructor. - GenericPointer(const GenericPointer& rhs, Allocator* allocator) : allocator_(allocator), ownAllocator_(), nameBuffer_(), tokens_(), tokenCount_(), parseErrorOffset_(), parseErrorCode_(kPointerParseErrorNone) { - *this = rhs; - } - - //! Destructor. - ~GenericPointer() { - if (nameBuffer_) // If user-supplied tokens constructor is used, nameBuffer_ is nullptr and tokens_ are not deallocated. - Allocator::Free(tokens_); - CEREAL_RAPIDJSON_DELETE(ownAllocator_); - } - - //! Assignment operator. - GenericPointer& operator=(const GenericPointer& rhs) { - if (this != &rhs) { - // Do not delete ownAllcator - if (nameBuffer_) - Allocator::Free(tokens_); - - tokenCount_ = rhs.tokenCount_; - parseErrorOffset_ = rhs.parseErrorOffset_; - parseErrorCode_ = rhs.parseErrorCode_; - - if (rhs.nameBuffer_) - CopyFromRaw(rhs); // Normally parsed tokens. - else { - tokens_ = rhs.tokens_; // User supplied const tokens. - nameBuffer_ = 0; - } - } - return *this; - } - - //! Swap the content of this pointer with an other. - /*! - \param other The pointer to swap with. - \note Constant complexity. - */ - GenericPointer& Swap(GenericPointer& other) CEREAL_RAPIDJSON_NOEXCEPT { - internal::Swap(allocator_, other.allocator_); - internal::Swap(ownAllocator_, other.ownAllocator_); - internal::Swap(nameBuffer_, other.nameBuffer_); - internal::Swap(tokens_, other.tokens_); - internal::Swap(tokenCount_, other.tokenCount_); - internal::Swap(parseErrorOffset_, other.parseErrorOffset_); - internal::Swap(parseErrorCode_, other.parseErrorCode_); - return *this; - } - - //! free-standing swap function helper - /*! - Helper function to enable support for common swap implementation pattern based on \c std::swap: - \code - void swap(MyClass& a, MyClass& b) { - using std::swap; - swap(a.pointer, b.pointer); - // ... - } - \endcode - \see Swap() - */ - friend inline void swap(GenericPointer& a, GenericPointer& b) CEREAL_RAPIDJSON_NOEXCEPT { a.Swap(b); } - - //@} - - //!@name Append token - //@{ - - //! Append a token and return a new Pointer - /*! - \param token Token to be appended. - \param allocator Allocator for the newly return Pointer. - \return A new Pointer with appended token. - */ - GenericPointer Append(const Token& token, Allocator* allocator = 0) const { - GenericPointer r; - r.allocator_ = allocator; - Ch *p = r.CopyFromRaw(*this, 1, token.length + 1); - std::memcpy(p, token.name, (token.length + 1) * sizeof(Ch)); - r.tokens_[tokenCount_].name = p; - r.tokens_[tokenCount_].length = token.length; - r.tokens_[tokenCount_].index = token.index; - return r; - } - - //! Append a name token with length, and return a new Pointer - /*! - \param name Name to be appended. - \param length Length of name. - \param allocator Allocator for the newly return Pointer. - \return A new Pointer with appended token. - */ - GenericPointer Append(const Ch* name, SizeType length, Allocator* allocator = 0) const { - Token token = { name, length, kPointerInvalidIndex }; - return Append(token, allocator); - } - - //! Append a name token without length, and return a new Pointer - /*! - \param name Name (const Ch*) to be appended. - \param allocator Allocator for the newly return Pointer. - \return A new Pointer with appended token. - */ - template - CEREAL_RAPIDJSON_DISABLEIF_RETURN((internal::NotExpr::Type, Ch> >), (GenericPointer)) - Append(T* name, Allocator* allocator = 0) const { - return Append(name, internal::StrLen(name), allocator); - } - -#if CEREAL_RAPIDJSON_HAS_STDSTRING - //! Append a name token, and return a new Pointer - /*! - \param name Name to be appended. - \param allocator Allocator for the newly return Pointer. - \return A new Pointer with appended token. - */ - GenericPointer Append(const std::basic_string& name, Allocator* allocator = 0) const { - return Append(name.c_str(), static_cast(name.size()), allocator); - } -#endif - - //! Append a index token, and return a new Pointer - /*! - \param index Index to be appended. - \param allocator Allocator for the newly return Pointer. - \return A new Pointer with appended token. - */ - GenericPointer Append(SizeType index, Allocator* allocator = 0) const { - char buffer[21]; - char* end = sizeof(SizeType) == 4 ? internal::u32toa(index, buffer) : internal::u64toa(index, buffer); - SizeType length = static_cast(end - buffer); - buffer[length] = '\0'; - - if (sizeof(Ch) == 1) { - Token token = { reinterpret_cast(buffer), length, index }; - return Append(token, allocator); - } - else { - Ch name[21]; - for (size_t i = 0; i <= length; i++) - name[i] = static_cast(buffer[i]); - Token token = { name, length, index }; - return Append(token, allocator); - } - } - - //! Append a token by value, and return a new Pointer - /*! - \param token token to be appended. - \param allocator Allocator for the newly return Pointer. - \return A new Pointer with appended token. - */ - GenericPointer Append(const ValueType& token, Allocator* allocator = 0) const { - if (token.IsString()) - return Append(token.GetString(), token.GetStringLength(), allocator); - else { - CEREAL_RAPIDJSON_ASSERT(token.IsUint64()); - CEREAL_RAPIDJSON_ASSERT(token.GetUint64() <= SizeType(~0)); - return Append(static_cast(token.GetUint64()), allocator); - } - } - - //!@name Handling Parse Error - //@{ - - //! Check whether this is a valid pointer. - bool IsValid() const { return parseErrorCode_ == kPointerParseErrorNone; } - - //! Get the parsing error offset in code unit. - size_t GetParseErrorOffset() const { return parseErrorOffset_; } - - //! Get the parsing error code. - PointerParseErrorCode GetParseErrorCode() const { return parseErrorCode_; } - - //@} - - //! Get the allocator of this pointer. - Allocator& GetAllocator() { return *allocator_; } - - //!@name Tokens - //@{ - - //! Get the token array (const version only). - const Token* GetTokens() const { return tokens_; } - - //! Get the number of tokens. - size_t GetTokenCount() const { return tokenCount_; } - - //@} - - //!@name Equality/inequality operators - //@{ - - //! Equality operator. - /*! - \note When any pointers are invalid, always returns false. - */ - bool operator==(const GenericPointer& rhs) const { - if (!IsValid() || !rhs.IsValid() || tokenCount_ != rhs.tokenCount_) - return false; - - for (size_t i = 0; i < tokenCount_; i++) { - if (tokens_[i].index != rhs.tokens_[i].index || - tokens_[i].length != rhs.tokens_[i].length || - (tokens_[i].length != 0 && std::memcmp(tokens_[i].name, rhs.tokens_[i].name, sizeof(Ch)* tokens_[i].length) != 0)) - { - return false; - } - } - - return true; - } - - //! Inequality operator. - /*! - \note When any pointers are invalid, always returns true. - */ - bool operator!=(const GenericPointer& rhs) const { return !(*this == rhs); } - - //! Less than operator. - /*! - \note Invalid pointers are always greater than valid ones. - */ - bool operator<(const GenericPointer& rhs) const { - if (!IsValid()) - return false; - if (!rhs.IsValid()) - return true; - - if (tokenCount_ != rhs.tokenCount_) - return tokenCount_ < rhs.tokenCount_; - - for (size_t i = 0; i < tokenCount_; i++) { - if (tokens_[i].index != rhs.tokens_[i].index) - return tokens_[i].index < rhs.tokens_[i].index; - - if (tokens_[i].length != rhs.tokens_[i].length) - return tokens_[i].length < rhs.tokens_[i].length; - - if (int cmp = std::memcmp(tokens_[i].name, rhs.tokens_[i].name, sizeof(Ch) * tokens_[i].length)) - return cmp < 0; - } - - return false; - } - - //@} - - //!@name Stringify - //@{ - - //! Stringify the pointer into string representation. - /*! - \tparam OutputStream Type of output stream. - \param os The output stream. - */ - template - bool Stringify(OutputStream& os) const { - return Stringify(os); - } - - //! Stringify the pointer into URI fragment representation. - /*! - \tparam OutputStream Type of output stream. - \param os The output stream. - */ - template - bool StringifyUriFragment(OutputStream& os) const { - return Stringify(os); - } - - //@} - - //!@name Create value - //@{ - - //! Create a value in a subtree. - /*! - If the value is not exist, it creates all parent values and a JSON Null value. - So it always succeed and return the newly created or existing value. - - Remind that it may change types of parents according to tokens, so it - potentially removes previously stored values. For example, if a document - was an array, and "/foo" is used to create a value, then the document - will be changed to an object, and all existing array elements are lost. - - \param root Root value of a DOM subtree to be resolved. It can be any value other than document root. - \param allocator Allocator for creating the values if the specified value or its parents are not exist. - \param alreadyExist If non-null, it stores whether the resolved value is already exist. - \return The resolved newly created (a JSON Null value), or already exists value. - */ - ValueType& Create(ValueType& root, typename ValueType::AllocatorType& allocator, bool* alreadyExist = 0) const { - CEREAL_RAPIDJSON_ASSERT(IsValid()); - ValueType* v = &root; - bool exist = true; - for (const Token *t = tokens_; t != tokens_ + tokenCount_; ++t) { - if (v->IsArray() && t->name[0] == '-' && t->length == 1) { - v->PushBack(ValueType().Move(), allocator); - v = &((*v)[v->Size() - 1]); - exist = false; - } - else { - if (t->index == kPointerInvalidIndex) { // must be object name - if (!v->IsObject()) - v->SetObject(); // Change to Object - } - else { // object name or array index - if (!v->IsArray() && !v->IsObject()) - v->SetArray(); // Change to Array - } - - if (v->IsArray()) { - if (t->index >= v->Size()) { - v->Reserve(t->index + 1, allocator); - while (t->index >= v->Size()) - v->PushBack(ValueType().Move(), allocator); - exist = false; - } - v = &((*v)[t->index]); - } - else { - typename ValueType::MemberIterator m = v->FindMember(GenericStringRef(t->name, t->length)); - if (m == v->MemberEnd()) { - v->AddMember(ValueType(t->name, t->length, allocator).Move(), ValueType().Move(), allocator); - v = &(--v->MemberEnd())->value; // Assumes AddMember() appends at the end - exist = false; - } - else - v = &m->value; - } - } - } - - if (alreadyExist) - *alreadyExist = exist; - - return *v; - } - - //! Creates a value in a document. - /*! - \param document A document to be resolved. - \param alreadyExist If non-null, it stores whether the resolved value is already exist. - \return The resolved newly created, or already exists value. - */ - template - ValueType& Create(GenericDocument& document, bool* alreadyExist = 0) const { - return Create(document, document.GetAllocator(), alreadyExist); - } - - //@} - - //!@name Query value - //@{ - - //! Query a value in a subtree. - /*! - \param root Root value of a DOM sub-tree to be resolved. It can be any value other than document root. - \param unresolvedTokenIndex If the pointer cannot resolve a token in the pointer, this parameter can obtain the index of unresolved token. - \return Pointer to the value if it can be resolved. Otherwise null. - - \note - There are only 3 situations when a value cannot be resolved: - 1. A value in the path is not an array nor object. - 2. An object value does not contain the token. - 3. A token is out of range of an array value. - - Use unresolvedTokenIndex to retrieve the token index. - */ - ValueType* Get(ValueType& root, size_t* unresolvedTokenIndex = 0) const { - CEREAL_RAPIDJSON_ASSERT(IsValid()); - ValueType* v = &root; - for (const Token *t = tokens_; t != tokens_ + tokenCount_; ++t) { - switch (v->GetType()) { - case kObjectType: - { - typename ValueType::MemberIterator m = v->FindMember(GenericStringRef(t->name, t->length)); - if (m == v->MemberEnd()) - break; - v = &m->value; - } - continue; - case kArrayType: - if (t->index == kPointerInvalidIndex || t->index >= v->Size()) - break; - v = &((*v)[t->index]); - continue; - default: - break; - } - - // Error: unresolved token - if (unresolvedTokenIndex) - *unresolvedTokenIndex = static_cast(t - tokens_); - return 0; - } - return v; - } - - //! Query a const value in a const subtree. - /*! - \param root Root value of a DOM sub-tree to be resolved. It can be any value other than document root. - \return Pointer to the value if it can be resolved. Otherwise null. - */ - const ValueType* Get(const ValueType& root, size_t* unresolvedTokenIndex = 0) const { - return Get(const_cast(root), unresolvedTokenIndex); - } - - //@} - - //!@name Query a value with default - //@{ - - //! Query a value in a subtree with default value. - /*! - Similar to Get(), but if the specified value do not exists, it creates all parents and clone the default value. - So that this function always succeed. - - \param root Root value of a DOM sub-tree to be resolved. It can be any value other than document root. - \param defaultValue Default value to be cloned if the value was not exists. - \param allocator Allocator for creating the values if the specified value or its parents are not exist. - \see Create() - */ - ValueType& GetWithDefault(ValueType& root, const ValueType& defaultValue, typename ValueType::AllocatorType& allocator) const { - bool alreadyExist; - ValueType& v = Create(root, allocator, &alreadyExist); - return alreadyExist ? v : v.CopyFrom(defaultValue, allocator); - } - - //! Query a value in a subtree with default null-terminated string. - ValueType& GetWithDefault(ValueType& root, const Ch* defaultValue, typename ValueType::AllocatorType& allocator) const { - bool alreadyExist; - ValueType& v = Create(root, allocator, &alreadyExist); - return alreadyExist ? v : v.SetString(defaultValue, allocator); - } - -#if CEREAL_RAPIDJSON_HAS_STDSTRING - //! Query a value in a subtree with default std::basic_string. - ValueType& GetWithDefault(ValueType& root, const std::basic_string& defaultValue, typename ValueType::AllocatorType& allocator) const { - bool alreadyExist; - ValueType& v = Create(root, allocator, &alreadyExist); - return alreadyExist ? v : v.SetString(defaultValue, allocator); - } -#endif - - //! Query a value in a subtree with default primitive value. - /*! - \tparam T Either \ref Type, \c int, \c unsigned, \c int64_t, \c uint64_t, \c bool - */ - template - CEREAL_RAPIDJSON_DISABLEIF_RETURN((internal::OrExpr, internal::IsGenericValue >), (ValueType&)) - GetWithDefault(ValueType& root, T defaultValue, typename ValueType::AllocatorType& allocator) const { - return GetWithDefault(root, ValueType(defaultValue).Move(), allocator); - } - - //! Query a value in a document with default value. - template - ValueType& GetWithDefault(GenericDocument& document, const ValueType& defaultValue) const { - return GetWithDefault(document, defaultValue, document.GetAllocator()); - } - - //! Query a value in a document with default null-terminated string. - template - ValueType& GetWithDefault(GenericDocument& document, const Ch* defaultValue) const { - return GetWithDefault(document, defaultValue, document.GetAllocator()); - } - -#if CEREAL_RAPIDJSON_HAS_STDSTRING - //! Query a value in a document with default std::basic_string. - template - ValueType& GetWithDefault(GenericDocument& document, const std::basic_string& defaultValue) const { - return GetWithDefault(document, defaultValue, document.GetAllocator()); - } -#endif - - //! Query a value in a document with default primitive value. - /*! - \tparam T Either \ref Type, \c int, \c unsigned, \c int64_t, \c uint64_t, \c bool - */ - template - CEREAL_RAPIDJSON_DISABLEIF_RETURN((internal::OrExpr, internal::IsGenericValue >), (ValueType&)) - GetWithDefault(GenericDocument& document, T defaultValue) const { - return GetWithDefault(document, defaultValue, document.GetAllocator()); - } - - //@} - - //!@name Set a value - //@{ - - //! Set a value in a subtree, with move semantics. - /*! - It creates all parents if they are not exist or types are different to the tokens. - So this function always succeeds but potentially remove existing values. - - \param root Root value of a DOM sub-tree to be resolved. It can be any value other than document root. - \param value Value to be set. - \param allocator Allocator for creating the values if the specified value or its parents are not exist. - \see Create() - */ - ValueType& Set(ValueType& root, ValueType& value, typename ValueType::AllocatorType& allocator) const { - return Create(root, allocator) = value; - } - - //! Set a value in a subtree, with copy semantics. - ValueType& Set(ValueType& root, const ValueType& value, typename ValueType::AllocatorType& allocator) const { - return Create(root, allocator).CopyFrom(value, allocator); - } - - //! Set a null-terminated string in a subtree. - ValueType& Set(ValueType& root, const Ch* value, typename ValueType::AllocatorType& allocator) const { - return Create(root, allocator) = ValueType(value, allocator).Move(); - } - -#if CEREAL_RAPIDJSON_HAS_STDSTRING - //! Set a std::basic_string in a subtree. - ValueType& Set(ValueType& root, const std::basic_string& value, typename ValueType::AllocatorType& allocator) const { - return Create(root, allocator) = ValueType(value, allocator).Move(); - } -#endif - - //! Set a primitive value in a subtree. - /*! - \tparam T Either \ref Type, \c int, \c unsigned, \c int64_t, \c uint64_t, \c bool - */ - template - CEREAL_RAPIDJSON_DISABLEIF_RETURN((internal::OrExpr, internal::IsGenericValue >), (ValueType&)) - Set(ValueType& root, T value, typename ValueType::AllocatorType& allocator) const { - return Create(root, allocator) = ValueType(value).Move(); - } - - //! Set a value in a document, with move semantics. - template - ValueType& Set(GenericDocument& document, ValueType& value) const { - return Create(document) = value; - } - - //! Set a value in a document, with copy semantics. - template - ValueType& Set(GenericDocument& document, const ValueType& value) const { - return Create(document).CopyFrom(value, document.GetAllocator()); - } - - //! Set a null-terminated string in a document. - template - ValueType& Set(GenericDocument& document, const Ch* value) const { - return Create(document) = ValueType(value, document.GetAllocator()).Move(); - } - -#if CEREAL_RAPIDJSON_HAS_STDSTRING - //! Sets a std::basic_string in a document. - template - ValueType& Set(GenericDocument& document, const std::basic_string& value) const { - return Create(document) = ValueType(value, document.GetAllocator()).Move(); - } -#endif - - //! Set a primitive value in a document. - /*! - \tparam T Either \ref Type, \c int, \c unsigned, \c int64_t, \c uint64_t, \c bool - */ - template - CEREAL_RAPIDJSON_DISABLEIF_RETURN((internal::OrExpr, internal::IsGenericValue >), (ValueType&)) - Set(GenericDocument& document, T value) const { - return Create(document) = value; - } - - //@} - - //!@name Swap a value - //@{ - - //! Swap a value with a value in a subtree. - /*! - It creates all parents if they are not exist or types are different to the tokens. - So this function always succeeds but potentially remove existing values. - - \param root Root value of a DOM sub-tree to be resolved. It can be any value other than document root. - \param value Value to be swapped. - \param allocator Allocator for creating the values if the specified value or its parents are not exist. - \see Create() - */ - ValueType& Swap(ValueType& root, ValueType& value, typename ValueType::AllocatorType& allocator) const { - return Create(root, allocator).Swap(value); - } - - //! Swap a value with a value in a document. - template - ValueType& Swap(GenericDocument& document, ValueType& value) const { - return Create(document).Swap(value); - } - - //@} - - //! Erase a value in a subtree. - /*! - \param root Root value of a DOM sub-tree to be resolved. It can be any value other than document root. - \return Whether the resolved value is found and erased. - - \note Erasing with an empty pointer \c Pointer(""), i.e. the root, always fail and return false. - */ - bool Erase(ValueType& root) const { - CEREAL_RAPIDJSON_ASSERT(IsValid()); - if (tokenCount_ == 0) // Cannot erase the root - return false; - - ValueType* v = &root; - const Token* last = tokens_ + (tokenCount_ - 1); - for (const Token *t = tokens_; t != last; ++t) { - switch (v->GetType()) { - case kObjectType: - { - typename ValueType::MemberIterator m = v->FindMember(GenericStringRef(t->name, t->length)); - if (m == v->MemberEnd()) - return false; - v = &m->value; - } - break; - case kArrayType: - if (t->index == kPointerInvalidIndex || t->index >= v->Size()) - return false; - v = &((*v)[t->index]); - break; - default: - return false; - } - } - - switch (v->GetType()) { - case kObjectType: - return v->EraseMember(GenericStringRef(last->name, last->length)); - case kArrayType: - if (last->index == kPointerInvalidIndex || last->index >= v->Size()) - return false; - v->Erase(v->Begin() + last->index); - return true; - default: - return false; - } - } - -private: - //! Clone the content from rhs to this. - /*! - \param rhs Source pointer. - \param extraToken Extra tokens to be allocated. - \param extraNameBufferSize Extra name buffer size (in number of Ch) to be allocated. - \return Start of non-occupied name buffer, for storing extra names. - */ - Ch* CopyFromRaw(const GenericPointer& rhs, size_t extraToken = 0, size_t extraNameBufferSize = 0) { - if (!allocator_) // allocator is independently owned. - ownAllocator_ = allocator_ = CEREAL_RAPIDJSON_NEW(Allocator)(); - - size_t nameBufferSize = rhs.tokenCount_; // null terminators for tokens - for (Token *t = rhs.tokens_; t != rhs.tokens_ + rhs.tokenCount_; ++t) - nameBufferSize += t->length; - - tokenCount_ = rhs.tokenCount_ + extraToken; - tokens_ = static_cast(allocator_->Malloc(tokenCount_ * sizeof(Token) + (nameBufferSize + extraNameBufferSize) * sizeof(Ch))); - nameBuffer_ = reinterpret_cast(tokens_ + tokenCount_); - if (rhs.tokenCount_ > 0) { - std::memcpy(tokens_, rhs.tokens_, rhs.tokenCount_ * sizeof(Token)); - } - if (nameBufferSize > 0) { - std::memcpy(nameBuffer_, rhs.nameBuffer_, nameBufferSize * sizeof(Ch)); - } - - // Adjust pointers to name buffer - std::ptrdiff_t diff = nameBuffer_ - rhs.nameBuffer_; - for (Token *t = tokens_; t != tokens_ + rhs.tokenCount_; ++t) - t->name += diff; - - return nameBuffer_ + nameBufferSize; - } - - //! Check whether a character should be percent-encoded. - /*! - According to RFC 3986 2.3 Unreserved Characters. - \param c The character (code unit) to be tested. - */ - bool NeedPercentEncode(Ch c) const { - return !((c >= '0' && c <= '9') || (c >= 'A' && c <='Z') || (c >= 'a' && c <= 'z') || c == '-' || c == '.' || c == '_' || c =='~'); - } - - //! Parse a JSON String or its URI fragment representation into tokens. -#ifndef __clang__ // -Wdocumentation - /*! - \param source Either a JSON Pointer string, or its URI fragment representation. Not need to be null terminated. - \param length Length of the source string. - \note Source cannot be JSON String Representation of JSON Pointer, e.g. In "/\u0000", \u0000 will not be unescaped. - */ -#endif - void Parse(const Ch* source, size_t length) { - CEREAL_RAPIDJSON_ASSERT(source != NULL); - CEREAL_RAPIDJSON_ASSERT(nameBuffer_ == 0); - CEREAL_RAPIDJSON_ASSERT(tokens_ == 0); - - // Create own allocator if user did not supply. - if (!allocator_) - ownAllocator_ = allocator_ = CEREAL_RAPIDJSON_NEW(Allocator)(); - - // Count number of '/' as tokenCount - tokenCount_ = 0; - for (const Ch* s = source; s != source + length; s++) - if (*s == '/') - tokenCount_++; - - Token* token = tokens_ = static_cast(allocator_->Malloc(tokenCount_ * sizeof(Token) + length * sizeof(Ch))); - Ch* name = nameBuffer_ = reinterpret_cast(tokens_ + tokenCount_); - size_t i = 0; - - // Detect if it is a URI fragment - bool uriFragment = false; - if (source[i] == '#') { - uriFragment = true; - i++; - } - - if (i != length && source[i] != '/') { - parseErrorCode_ = kPointerParseErrorTokenMustBeginWithSolidus; - goto error; - } - - while (i < length) { - CEREAL_RAPIDJSON_ASSERT(source[i] == '/'); - i++; // consumes '/' - - token->name = name; - bool isNumber = true; - - while (i < length && source[i] != '/') { - Ch c = source[i]; - if (uriFragment) { - // Decoding percent-encoding for URI fragment - if (c == '%') { - PercentDecodeStream is(&source[i], source + length); - GenericInsituStringStream os(name); - Ch* begin = os.PutBegin(); - if (!Transcoder, EncodingType>().Validate(is, os) || !is.IsValid()) { - parseErrorCode_ = kPointerParseErrorInvalidPercentEncoding; - goto error; - } - size_t len = os.PutEnd(begin); - i += is.Tell() - 1; - if (len == 1) - c = *name; - else { - name += len; - isNumber = false; - i++; - continue; - } - } - else if (NeedPercentEncode(c)) { - parseErrorCode_ = kPointerParseErrorCharacterMustPercentEncode; - goto error; - } - } - - i++; - - // Escaping "~0" -> '~', "~1" -> '/' - if (c == '~') { - if (i < length) { - c = source[i]; - if (c == '0') c = '~'; - else if (c == '1') c = '/'; - else { - parseErrorCode_ = kPointerParseErrorInvalidEscape; - goto error; - } - i++; - } - else { - parseErrorCode_ = kPointerParseErrorInvalidEscape; - goto error; - } - } - - // First check for index: all of characters are digit - if (c < '0' || c > '9') - isNumber = false; - - *name++ = c; - } - token->length = static_cast(name - token->name); - if (token->length == 0) - isNumber = false; - *name++ = '\0'; // Null terminator - - // Second check for index: more than one digit cannot have leading zero - if (isNumber && token->length > 1 && token->name[0] == '0') - isNumber = false; - - // String to SizeType conversion - SizeType n = 0; - if (isNumber) { - for (size_t j = 0; j < token->length; j++) { - SizeType m = n * 10 + static_cast(token->name[j] - '0'); - if (m < n) { // overflow detection - isNumber = false; - break; - } - n = m; - } - } - - token->index = isNumber ? n : kPointerInvalidIndex; - token++; - } - - CEREAL_RAPIDJSON_ASSERT(name <= nameBuffer_ + length); // Should not overflow buffer - parseErrorCode_ = kPointerParseErrorNone; - return; - - error: - Allocator::Free(tokens_); - nameBuffer_ = 0; - tokens_ = 0; - tokenCount_ = 0; - parseErrorOffset_ = i; - return; - } - - //! Stringify to string or URI fragment representation. - /*! - \tparam uriFragment True for stringifying to URI fragment representation. False for string representation. - \tparam OutputStream type of output stream. - \param os The output stream. - */ - template - bool Stringify(OutputStream& os) const { - CEREAL_RAPIDJSON_ASSERT(IsValid()); - - if (uriFragment) - os.Put('#'); - - for (Token *t = tokens_; t != tokens_ + tokenCount_; ++t) { - os.Put('/'); - for (size_t j = 0; j < t->length; j++) { - Ch c = t->name[j]; - if (c == '~') { - os.Put('~'); - os.Put('0'); - } - else if (c == '/') { - os.Put('~'); - os.Put('1'); - } - else if (uriFragment && NeedPercentEncode(c)) { - // Transcode to UTF8 sequence - GenericStringStream source(&t->name[j]); - PercentEncodeStream target(os); - if (!Transcoder >().Validate(source, target)) - return false; - j += source.Tell() - 1; - } - else - os.Put(c); - } - } - return true; - } - - //! A helper stream for decoding a percent-encoded sequence into code unit. - /*! - This stream decodes %XY triplet into code unit (0-255). - If it encounters invalid characters, it sets output code unit as 0 and - mark invalid, and to be checked by IsValid(). - */ - class PercentDecodeStream { - public: - typedef typename ValueType::Ch Ch; - - //! Constructor - /*! - \param source Start of the stream - \param end Past-the-end of the stream. - */ - PercentDecodeStream(const Ch* source, const Ch* end) : src_(source), head_(source), end_(end), valid_(true) {} - - Ch Take() { - if (*src_ != '%' || src_ + 3 > end_) { // %XY triplet - valid_ = false; - return 0; - } - src_++; - Ch c = 0; - for (int j = 0; j < 2; j++) { - c = static_cast(c << 4); - Ch h = *src_; - if (h >= '0' && h <= '9') c = static_cast(c + h - '0'); - else if (h >= 'A' && h <= 'F') c = static_cast(c + h - 'A' + 10); - else if (h >= 'a' && h <= 'f') c = static_cast(c + h - 'a' + 10); - else { - valid_ = false; - return 0; - } - src_++; - } - return c; - } - - size_t Tell() const { return static_cast(src_ - head_); } - bool IsValid() const { return valid_; } - - private: - const Ch* src_; //!< Current read position. - const Ch* head_; //!< Original head of the string. - const Ch* end_; //!< Past-the-end position. - bool valid_; //!< Whether the parsing is valid. - }; - - //! A helper stream to encode character (UTF-8 code unit) into percent-encoded sequence. - template - class PercentEncodeStream { - public: - PercentEncodeStream(OutputStream& os) : os_(os) {} - void Put(char c) { // UTF-8 must be byte - unsigned char u = static_cast(c); - static const char hexDigits[16] = { '0', '1', '2', '3', '4', '5', '6', '7', '8', '9', 'A', 'B', 'C', 'D', 'E', 'F' }; - os_.Put('%'); - os_.Put(static_cast(hexDigits[u >> 4])); - os_.Put(static_cast(hexDigits[u & 15])); - } - private: - OutputStream& os_; - }; - - Allocator* allocator_; //!< The current allocator. It is either user-supplied or equal to ownAllocator_. - Allocator* ownAllocator_; //!< Allocator owned by this Pointer. - Ch* nameBuffer_; //!< A buffer containing all names in tokens. - Token* tokens_; //!< A list of tokens. - size_t tokenCount_; //!< Number of tokens in tokens_. - size_t parseErrorOffset_; //!< Offset in code unit when parsing fail. - PointerParseErrorCode parseErrorCode_; //!< Parsing error code. -}; - -//! GenericPointer for Value (UTF-8, default allocator). -typedef GenericPointer Pointer; - -//!@name Helper functions for GenericPointer -//@{ - -////////////////////////////////////////////////////////////////////////////// - -template -typename T::ValueType& CreateValueByPointer(T& root, const GenericPointer& pointer, typename T::AllocatorType& a) { - return pointer.Create(root, a); -} - -template -typename T::ValueType& CreateValueByPointer(T& root, const CharType(&source)[N], typename T::AllocatorType& a) { - return GenericPointer(source, N - 1).Create(root, a); -} - -// No allocator parameter - -template -typename DocumentType::ValueType& CreateValueByPointer(DocumentType& document, const GenericPointer& pointer) { - return pointer.Create(document); -} - -template -typename DocumentType::ValueType& CreateValueByPointer(DocumentType& document, const CharType(&source)[N]) { - return GenericPointer(source, N - 1).Create(document); -} - -////////////////////////////////////////////////////////////////////////////// - -template -typename T::ValueType* GetValueByPointer(T& root, const GenericPointer& pointer, size_t* unresolvedTokenIndex = 0) { - return pointer.Get(root, unresolvedTokenIndex); -} - -template -const typename T::ValueType* GetValueByPointer(const T& root, const GenericPointer& pointer, size_t* unresolvedTokenIndex = 0) { - return pointer.Get(root, unresolvedTokenIndex); -} - -template -typename T::ValueType* GetValueByPointer(T& root, const CharType (&source)[N], size_t* unresolvedTokenIndex = 0) { - return GenericPointer(source, N - 1).Get(root, unresolvedTokenIndex); -} - -template -const typename T::ValueType* GetValueByPointer(const T& root, const CharType(&source)[N], size_t* unresolvedTokenIndex = 0) { - return GenericPointer(source, N - 1).Get(root, unresolvedTokenIndex); -} - -////////////////////////////////////////////////////////////////////////////// - -template -typename T::ValueType& GetValueByPointerWithDefault(T& root, const GenericPointer& pointer, const typename T::ValueType& defaultValue, typename T::AllocatorType& a) { - return pointer.GetWithDefault(root, defaultValue, a); -} - -template -typename T::ValueType& GetValueByPointerWithDefault(T& root, const GenericPointer& pointer, const typename T::Ch* defaultValue, typename T::AllocatorType& a) { - return pointer.GetWithDefault(root, defaultValue, a); -} - -#if CEREAL_RAPIDJSON_HAS_STDSTRING -template -typename T::ValueType& GetValueByPointerWithDefault(T& root, const GenericPointer& pointer, const std::basic_string& defaultValue, typename T::AllocatorType& a) { - return pointer.GetWithDefault(root, defaultValue, a); -} -#endif - -template -CEREAL_RAPIDJSON_DISABLEIF_RETURN((internal::OrExpr, internal::IsGenericValue >), (typename T::ValueType&)) -GetValueByPointerWithDefault(T& root, const GenericPointer& pointer, T2 defaultValue, typename T::AllocatorType& a) { - return pointer.GetWithDefault(root, defaultValue, a); -} - -template -typename T::ValueType& GetValueByPointerWithDefault(T& root, const CharType(&source)[N], const typename T::ValueType& defaultValue, typename T::AllocatorType& a) { - return GenericPointer(source, N - 1).GetWithDefault(root, defaultValue, a); -} - -template -typename T::ValueType& GetValueByPointerWithDefault(T& root, const CharType(&source)[N], const typename T::Ch* defaultValue, typename T::AllocatorType& a) { - return GenericPointer(source, N - 1).GetWithDefault(root, defaultValue, a); -} - -#if CEREAL_RAPIDJSON_HAS_STDSTRING -template -typename T::ValueType& GetValueByPointerWithDefault(T& root, const CharType(&source)[N], const std::basic_string& defaultValue, typename T::AllocatorType& a) { - return GenericPointer(source, N - 1).GetWithDefault(root, defaultValue, a); -} -#endif - -template -CEREAL_RAPIDJSON_DISABLEIF_RETURN((internal::OrExpr, internal::IsGenericValue >), (typename T::ValueType&)) -GetValueByPointerWithDefault(T& root, const CharType(&source)[N], T2 defaultValue, typename T::AllocatorType& a) { - return GenericPointer(source, N - 1).GetWithDefault(root, defaultValue, a); -} - -// No allocator parameter - -template -typename DocumentType::ValueType& GetValueByPointerWithDefault(DocumentType& document, const GenericPointer& pointer, const typename DocumentType::ValueType& defaultValue) { - return pointer.GetWithDefault(document, defaultValue); -} - -template -typename DocumentType::ValueType& GetValueByPointerWithDefault(DocumentType& document, const GenericPointer& pointer, const typename DocumentType::Ch* defaultValue) { - return pointer.GetWithDefault(document, defaultValue); -} - -#if CEREAL_RAPIDJSON_HAS_STDSTRING -template -typename DocumentType::ValueType& GetValueByPointerWithDefault(DocumentType& document, const GenericPointer& pointer, const std::basic_string& defaultValue) { - return pointer.GetWithDefault(document, defaultValue); -} -#endif - -template -CEREAL_RAPIDJSON_DISABLEIF_RETURN((internal::OrExpr, internal::IsGenericValue >), (typename DocumentType::ValueType&)) -GetValueByPointerWithDefault(DocumentType& document, const GenericPointer& pointer, T2 defaultValue) { - return pointer.GetWithDefault(document, defaultValue); -} - -template -typename DocumentType::ValueType& GetValueByPointerWithDefault(DocumentType& document, const CharType(&source)[N], const typename DocumentType::ValueType& defaultValue) { - return GenericPointer(source, N - 1).GetWithDefault(document, defaultValue); -} - -template -typename DocumentType::ValueType& GetValueByPointerWithDefault(DocumentType& document, const CharType(&source)[N], const typename DocumentType::Ch* defaultValue) { - return GenericPointer(source, N - 1).GetWithDefault(document, defaultValue); -} - -#if CEREAL_RAPIDJSON_HAS_STDSTRING -template -typename DocumentType::ValueType& GetValueByPointerWithDefault(DocumentType& document, const CharType(&source)[N], const std::basic_string& defaultValue) { - return GenericPointer(source, N - 1).GetWithDefault(document, defaultValue); -} -#endif - -template -CEREAL_RAPIDJSON_DISABLEIF_RETURN((internal::OrExpr, internal::IsGenericValue >), (typename DocumentType::ValueType&)) -GetValueByPointerWithDefault(DocumentType& document, const CharType(&source)[N], T2 defaultValue) { - return GenericPointer(source, N - 1).GetWithDefault(document, defaultValue); -} - -////////////////////////////////////////////////////////////////////////////// - -template -typename T::ValueType& SetValueByPointer(T& root, const GenericPointer& pointer, typename T::ValueType& value, typename T::AllocatorType& a) { - return pointer.Set(root, value, a); -} - -template -typename T::ValueType& SetValueByPointer(T& root, const GenericPointer& pointer, const typename T::ValueType& value, typename T::AllocatorType& a) { - return pointer.Set(root, value, a); -} - -template -typename T::ValueType& SetValueByPointer(T& root, const GenericPointer& pointer, const typename T::Ch* value, typename T::AllocatorType& a) { - return pointer.Set(root, value, a); -} - -#if CEREAL_RAPIDJSON_HAS_STDSTRING -template -typename T::ValueType& SetValueByPointer(T& root, const GenericPointer& pointer, const std::basic_string& value, typename T::AllocatorType& a) { - return pointer.Set(root, value, a); -} -#endif - -template -CEREAL_RAPIDJSON_DISABLEIF_RETURN((internal::OrExpr, internal::IsGenericValue >), (typename T::ValueType&)) -SetValueByPointer(T& root, const GenericPointer& pointer, T2 value, typename T::AllocatorType& a) { - return pointer.Set(root, value, a); -} - -template -typename T::ValueType& SetValueByPointer(T& root, const CharType(&source)[N], typename T::ValueType& value, typename T::AllocatorType& a) { - return GenericPointer(source, N - 1).Set(root, value, a); -} - -template -typename T::ValueType& SetValueByPointer(T& root, const CharType(&source)[N], const typename T::ValueType& value, typename T::AllocatorType& a) { - return GenericPointer(source, N - 1).Set(root, value, a); -} - -template -typename T::ValueType& SetValueByPointer(T& root, const CharType(&source)[N], const typename T::Ch* value, typename T::AllocatorType& a) { - return GenericPointer(source, N - 1).Set(root, value, a); -} - -#if CEREAL_RAPIDJSON_HAS_STDSTRING -template -typename T::ValueType& SetValueByPointer(T& root, const CharType(&source)[N], const std::basic_string& value, typename T::AllocatorType& a) { - return GenericPointer(source, N - 1).Set(root, value, a); -} -#endif - -template -CEREAL_RAPIDJSON_DISABLEIF_RETURN((internal::OrExpr, internal::IsGenericValue >), (typename T::ValueType&)) -SetValueByPointer(T& root, const CharType(&source)[N], T2 value, typename T::AllocatorType& a) { - return GenericPointer(source, N - 1).Set(root, value, a); -} - -// No allocator parameter - -template -typename DocumentType::ValueType& SetValueByPointer(DocumentType& document, const GenericPointer& pointer, typename DocumentType::ValueType& value) { - return pointer.Set(document, value); -} - -template -typename DocumentType::ValueType& SetValueByPointer(DocumentType& document, const GenericPointer& pointer, const typename DocumentType::ValueType& value) { - return pointer.Set(document, value); -} - -template -typename DocumentType::ValueType& SetValueByPointer(DocumentType& document, const GenericPointer& pointer, const typename DocumentType::Ch* value) { - return pointer.Set(document, value); -} - -#if CEREAL_RAPIDJSON_HAS_STDSTRING -template -typename DocumentType::ValueType& SetValueByPointer(DocumentType& document, const GenericPointer& pointer, const std::basic_string& value) { - return pointer.Set(document, value); -} -#endif - -template -CEREAL_RAPIDJSON_DISABLEIF_RETURN((internal::OrExpr, internal::IsGenericValue >), (typename DocumentType::ValueType&)) -SetValueByPointer(DocumentType& document, const GenericPointer& pointer, T2 value) { - return pointer.Set(document, value); -} - -template -typename DocumentType::ValueType& SetValueByPointer(DocumentType& document, const CharType(&source)[N], typename DocumentType::ValueType& value) { - return GenericPointer(source, N - 1).Set(document, value); -} - -template -typename DocumentType::ValueType& SetValueByPointer(DocumentType& document, const CharType(&source)[N], const typename DocumentType::ValueType& value) { - return GenericPointer(source, N - 1).Set(document, value); -} - -template -typename DocumentType::ValueType& SetValueByPointer(DocumentType& document, const CharType(&source)[N], const typename DocumentType::Ch* value) { - return GenericPointer(source, N - 1).Set(document, value); -} - -#if CEREAL_RAPIDJSON_HAS_STDSTRING -template -typename DocumentType::ValueType& SetValueByPointer(DocumentType& document, const CharType(&source)[N], const std::basic_string& value) { - return GenericPointer(source, N - 1).Set(document, value); -} -#endif - -template -CEREAL_RAPIDJSON_DISABLEIF_RETURN((internal::OrExpr, internal::IsGenericValue >), (typename DocumentType::ValueType&)) -SetValueByPointer(DocumentType& document, const CharType(&source)[N], T2 value) { - return GenericPointer(source, N - 1).Set(document, value); -} - -////////////////////////////////////////////////////////////////////////////// - -template -typename T::ValueType& SwapValueByPointer(T& root, const GenericPointer& pointer, typename T::ValueType& value, typename T::AllocatorType& a) { - return pointer.Swap(root, value, a); -} - -template -typename T::ValueType& SwapValueByPointer(T& root, const CharType(&source)[N], typename T::ValueType& value, typename T::AllocatorType& a) { - return GenericPointer(source, N - 1).Swap(root, value, a); -} - -template -typename DocumentType::ValueType& SwapValueByPointer(DocumentType& document, const GenericPointer& pointer, typename DocumentType::ValueType& value) { - return pointer.Swap(document, value); -} - -template -typename DocumentType::ValueType& SwapValueByPointer(DocumentType& document, const CharType(&source)[N], typename DocumentType::ValueType& value) { - return GenericPointer(source, N - 1).Swap(document, value); -} - -////////////////////////////////////////////////////////////////////////////// - -template -bool EraseValueByPointer(T& root, const GenericPointer& pointer) { - return pointer.Erase(root); -} - -template -bool EraseValueByPointer(T& root, const CharType(&source)[N]) { - return GenericPointer(source, N - 1).Erase(root); -} - -//@} - -CEREAL_RAPIDJSON_NAMESPACE_END - -#if defined(__clang__) || defined(_MSC_VER) -CEREAL_RAPIDJSON_DIAG_POP -#endif - -#endif // CEREAL_RAPIDJSON_POINTER_H_ diff --git a/lib/cereal-1.3.0/include/cereal/external/rapidjson/prettywriter.h b/lib/cereal-1.3.0/include/cereal/external/rapidjson/prettywriter.h deleted file mode 100644 index 0c2beb496..000000000 --- a/lib/cereal-1.3.0/include/cereal/external/rapidjson/prettywriter.h +++ /dev/null @@ -1,277 +0,0 @@ -// Tencent is pleased to support the open source community by making RapidJSON available. -// -// Copyright (C) 2015 THL A29 Limited, a Tencent company, and Milo Yip. All rights reserved. -// -// Licensed under the MIT License (the "License"); you may not use this file except -// in compliance with the License. You may obtain a copy of the License at -// -// http://opensource.org/licenses/MIT -// -// Unless required by applicable law or agreed to in writing, software distributed -// under the License is distributed on an "AS IS" BASIS, WITHOUT WARRANTIES OR -// CONDITIONS OF ANY KIND, either express or implied. See the License for the -// specific language governing permissions and limitations under the License. - -#ifndef CEREAL_RAPIDJSON_PRETTYWRITER_H_ -#define CEREAL_RAPIDJSON_PRETTYWRITER_H_ - -#include "writer.h" - -#ifdef __GNUC__ -CEREAL_RAPIDJSON_DIAG_PUSH -CEREAL_RAPIDJSON_DIAG_OFF(effc++) -#endif - -#if defined(__clang__) -CEREAL_RAPIDJSON_DIAG_PUSH -CEREAL_RAPIDJSON_DIAG_OFF(c++98-compat) -#endif - -CEREAL_RAPIDJSON_NAMESPACE_BEGIN - -//! Combination of PrettyWriter format flags. -/*! \see PrettyWriter::SetFormatOptions - */ -enum PrettyFormatOptions { - kFormatDefault = 0, //!< Default pretty formatting. - kFormatSingleLineArray = 1 //!< Format arrays on a single line. -}; - -//! Writer with indentation and spacing. -/*! - \tparam OutputStream Type of output os. - \tparam SourceEncoding Encoding of source string. - \tparam TargetEncoding Encoding of output stream. - \tparam StackAllocator Type of allocator for allocating memory of stack. -*/ -template, typename TargetEncoding = UTF8<>, typename StackAllocator = CrtAllocator, unsigned writeFlags = kWriteDefaultFlags> -class PrettyWriter : public Writer { -public: - typedef Writer Base; - typedef typename Base::Ch Ch; - - //! Constructor - /*! \param os Output stream. - \param allocator User supplied allocator. If it is null, it will create a private one. - \param levelDepth Initial capacity of stack. - */ - explicit PrettyWriter(OutputStream& os, StackAllocator* allocator = 0, size_t levelDepth = Base::kDefaultLevelDepth) : - Base(os, allocator, levelDepth), indentChar_(' '), indentCharCount_(4), formatOptions_(kFormatDefault) {} - - - explicit PrettyWriter(StackAllocator* allocator = 0, size_t levelDepth = Base::kDefaultLevelDepth) : - Base(allocator, levelDepth), indentChar_(' '), indentCharCount_(4) {} - -#if CEREAL_RAPIDJSON_HAS_CXX11_RVALUE_REFS - PrettyWriter(PrettyWriter&& rhs) : - Base(std::forward(rhs)), indentChar_(rhs.indentChar_), indentCharCount_(rhs.indentCharCount_), formatOptions_(rhs.formatOptions_) {} -#endif - - //! Set custom indentation. - /*! \param indentChar Character for indentation. Must be whitespace character (' ', '\\t', '\\n', '\\r'). - \param indentCharCount Number of indent characters for each indentation level. - \note The default indentation is 4 spaces. - */ - PrettyWriter& SetIndent(Ch indentChar, unsigned indentCharCount) { - CEREAL_RAPIDJSON_ASSERT(indentChar == ' ' || indentChar == '\t' || indentChar == '\n' || indentChar == '\r'); - indentChar_ = indentChar; - indentCharCount_ = indentCharCount; - return *this; - } - - //! Set pretty writer formatting options. - /*! \param options Formatting options. - */ - PrettyWriter& SetFormatOptions(PrettyFormatOptions options) { - formatOptions_ = options; - return *this; - } - - /*! @name Implementation of Handler - \see Handler - */ - //@{ - - bool Null() { PrettyPrefix(kNullType); return Base::EndValue(Base::WriteNull()); } - bool Bool(bool b) { PrettyPrefix(b ? kTrueType : kFalseType); return Base::EndValue(Base::WriteBool(b)); } - bool Int(int i) { PrettyPrefix(kNumberType); return Base::EndValue(Base::WriteInt(i)); } - bool Uint(unsigned u) { PrettyPrefix(kNumberType); return Base::EndValue(Base::WriteUint(u)); } - bool Int64(int64_t i64) { PrettyPrefix(kNumberType); return Base::EndValue(Base::WriteInt64(i64)); } - bool Uint64(uint64_t u64) { PrettyPrefix(kNumberType); return Base::EndValue(Base::WriteUint64(u64)); } - bool Double(double d) { PrettyPrefix(kNumberType); return Base::EndValue(Base::WriteDouble(d)); } - - bool RawNumber(const Ch* str, SizeType length, bool copy = false) { - CEREAL_RAPIDJSON_ASSERT(str != 0); - (void)copy; - PrettyPrefix(kNumberType); - return Base::EndValue(Base::WriteString(str, length)); - } - - bool String(const Ch* str, SizeType length, bool copy = false) { - CEREAL_RAPIDJSON_ASSERT(str != 0); - (void)copy; - PrettyPrefix(kStringType); - return Base::EndValue(Base::WriteString(str, length)); - } - -#if CEREAL_RAPIDJSON_HAS_STDSTRING - bool String(const std::basic_string& str) { - return String(str.data(), SizeType(str.size())); - } -#endif - - bool StartObject() { - PrettyPrefix(kObjectType); - new (Base::level_stack_.template Push()) typename Base::Level(false); - return Base::WriteStartObject(); - } - - bool Key(const Ch* str, SizeType length, bool copy = false) { return String(str, length, copy); } - -#if CEREAL_RAPIDJSON_HAS_STDSTRING - bool Key(const std::basic_string& str) { - return Key(str.data(), SizeType(str.size())); - } -#endif - - bool EndObject(SizeType memberCount = 0) { - (void)memberCount; - CEREAL_RAPIDJSON_ASSERT(Base::level_stack_.GetSize() >= sizeof(typename Base::Level)); // not inside an Object - CEREAL_RAPIDJSON_ASSERT(!Base::level_stack_.template Top()->inArray); // currently inside an Array, not Object - CEREAL_RAPIDJSON_ASSERT(0 == Base::level_stack_.template Top()->valueCount % 2); // Object has a Key without a Value - - bool empty = Base::level_stack_.template Pop(1)->valueCount == 0; - - if (!empty) { - Base::os_->Put('\n'); - WriteIndent(); - } - bool ret = Base::EndValue(Base::WriteEndObject()); - (void)ret; - CEREAL_RAPIDJSON_ASSERT(ret == true); - if (Base::level_stack_.Empty()) // end of json text - Base::Flush(); - return true; - } - - bool StartArray() { - PrettyPrefix(kArrayType); - new (Base::level_stack_.template Push()) typename Base::Level(true); - return Base::WriteStartArray(); - } - - bool EndArray(SizeType memberCount = 0) { - (void)memberCount; - CEREAL_RAPIDJSON_ASSERT(Base::level_stack_.GetSize() >= sizeof(typename Base::Level)); - CEREAL_RAPIDJSON_ASSERT(Base::level_stack_.template Top()->inArray); - bool empty = Base::level_stack_.template Pop(1)->valueCount == 0; - - if (!empty && !(formatOptions_ & kFormatSingleLineArray)) { - Base::os_->Put('\n'); - WriteIndent(); - } - bool ret = Base::EndValue(Base::WriteEndArray()); - (void)ret; - CEREAL_RAPIDJSON_ASSERT(ret == true); - if (Base::level_stack_.Empty()) // end of json text - Base::Flush(); - return true; - } - - //@} - - /*! @name Convenience extensions */ - //@{ - - //! Simpler but slower overload. - bool String(const Ch* str) { return String(str, internal::StrLen(str)); } - bool Key(const Ch* str) { return Key(str, internal::StrLen(str)); } - - //@} - - //! Write a raw JSON value. - /*! - For user to write a stringified JSON as a value. - - \param json A well-formed JSON value. It should not contain null character within [0, length - 1] range. - \param length Length of the json. - \param type Type of the root of json. - \note When using PrettyWriter::RawValue(), the result json may not be indented correctly. - */ - bool RawValue(const Ch* json, size_t length, Type type) { - CEREAL_RAPIDJSON_ASSERT(json != 0); - PrettyPrefix(type); - return Base::EndValue(Base::WriteRawValue(json, length)); - } - -protected: - void PrettyPrefix(Type type) { - (void)type; - if (Base::level_stack_.GetSize() != 0) { // this value is not at root - typename Base::Level* level = Base::level_stack_.template Top(); - - if (level->inArray) { - if (level->valueCount > 0) { - Base::os_->Put(','); // add comma if it is not the first element in array - if (formatOptions_ & kFormatSingleLineArray) - Base::os_->Put(' '); - } - - if (!(formatOptions_ & kFormatSingleLineArray)) { - Base::os_->Put('\n'); - WriteIndent(); - } - } - else { // in object - if (level->valueCount > 0) { - if (level->valueCount % 2 == 0) { - Base::os_->Put(','); - Base::os_->Put('\n'); - } - else { - Base::os_->Put(':'); - Base::os_->Put(' '); - } - } - else - Base::os_->Put('\n'); - - if (level->valueCount % 2 == 0) - WriteIndent(); - } - if (!level->inArray && level->valueCount % 2 == 0) - CEREAL_RAPIDJSON_ASSERT(type == kStringType); // if it's in object, then even number should be a name - level->valueCount++; - } - else { - CEREAL_RAPIDJSON_ASSERT(!Base::hasRoot_); // Should only has one and only one root. - Base::hasRoot_ = true; - } - } - - void WriteIndent() { - size_t count = (Base::level_stack_.GetSize() / sizeof(typename Base::Level)) * indentCharCount_; - PutN(*Base::os_, static_cast(indentChar_), count); - } - - Ch indentChar_; - unsigned indentCharCount_; - PrettyFormatOptions formatOptions_; - -private: - // Prohibit copy constructor & assignment operator. - PrettyWriter(const PrettyWriter&); - PrettyWriter& operator=(const PrettyWriter&); -}; - -CEREAL_RAPIDJSON_NAMESPACE_END - -#if defined(__clang__) -CEREAL_RAPIDJSON_DIAG_POP -#endif - -#ifdef __GNUC__ -CEREAL_RAPIDJSON_DIAG_POP -#endif - -#endif // CEREAL_RAPIDJSON_CEREAL_RAPIDJSON_H_ diff --git a/lib/cereal-1.3.0/include/cereal/external/rapidjson/rapidjson.h b/lib/cereal-1.3.0/include/cereal/external/rapidjson/rapidjson.h deleted file mode 100644 index 3eefe60a9..000000000 --- a/lib/cereal-1.3.0/include/cereal/external/rapidjson/rapidjson.h +++ /dev/null @@ -1,656 +0,0 @@ -// Tencent is pleased to support the open source community by making RapidJSON available. -// -// Copyright (C) 2015 THL A29 Limited, a Tencent company, and Milo Yip. All rights reserved. -// -// Licensed under the MIT License (the "License"); you may not use this file except -// in compliance with the License. You may obtain a copy of the License at -// -// http://opensource.org/licenses/MIT -// -// Unless required by applicable law or agreed to in writing, software distributed -// under the License is distributed on an "AS IS" BASIS, WITHOUT WARRANTIES OR -// CONDITIONS OF ANY KIND, either express or implied. See the License for the -// specific language governing permissions and limitations under the License. - -#ifndef CEREAL_RAPIDJSON_CEREAL_RAPIDJSON_H_ -#define CEREAL_RAPIDJSON_CEREAL_RAPIDJSON_H_ - -/*!\file rapidjson.h - \brief common definitions and configuration - - \see CEREAL_RAPIDJSON_CONFIG - */ - -/*! \defgroup CEREAL_RAPIDJSON_CONFIG RapidJSON configuration - \brief Configuration macros for library features - - Some RapidJSON features are configurable to adapt the library to a wide - variety of platforms, environments and usage scenarios. Most of the - features can be configured in terms of overridden or predefined - preprocessor macros at compile-time. - - Some additional customization is available in the \ref CEREAL_RAPIDJSON_ERRORS APIs. - - \note These macros should be given on the compiler command-line - (where applicable) to avoid inconsistent values when compiling - different translation units of a single application. - */ - -#include // malloc(), realloc(), free(), size_t -#include // memset(), memcpy(), memmove(), memcmp() - -/////////////////////////////////////////////////////////////////////////////// -// CEREAL_RAPIDJSON_VERSION_STRING -// -// ALWAYS synchronize the following 3 macros with corresponding variables in /CMakeLists.txt. -// - -//!@cond CEREAL_RAPIDJSON_HIDDEN_FROM_DOXYGEN -// token stringification -#define CEREAL_RAPIDJSON_STRINGIFY(x) CEREAL_RAPIDJSON_DO_STRINGIFY(x) -#define CEREAL_RAPIDJSON_DO_STRINGIFY(x) #x - -// token concatenation -#define CEREAL_RAPIDJSON_JOIN(X, Y) CEREAL_RAPIDJSON_DO_JOIN(X, Y) -#define CEREAL_RAPIDJSON_DO_JOIN(X, Y) CEREAL_RAPIDJSON_DO_JOIN2(X, Y) -#define CEREAL_RAPIDJSON_DO_JOIN2(X, Y) X##Y -//!@endcond - -/*! \def CEREAL_RAPIDJSON_MAJOR_VERSION - \ingroup CEREAL_RAPIDJSON_CONFIG - \brief Major version of RapidJSON in integer. -*/ -/*! \def CEREAL_RAPIDJSON_MINOR_VERSION - \ingroup CEREAL_RAPIDJSON_CONFIG - \brief Minor version of RapidJSON in integer. -*/ -/*! \def CEREAL_RAPIDJSON_PATCH_VERSION - \ingroup CEREAL_RAPIDJSON_CONFIG - \brief Patch version of RapidJSON in integer. -*/ -/*! \def CEREAL_RAPIDJSON_VERSION_STRING - \ingroup CEREAL_RAPIDJSON_CONFIG - \brief Version of RapidJSON in ".." string format. -*/ -#define CEREAL_RAPIDJSON_MAJOR_VERSION 1 -#define CEREAL_RAPIDJSON_MINOR_VERSION 1 -#define CEREAL_RAPIDJSON_PATCH_VERSION 0 -#define CEREAL_RAPIDJSON_VERSION_STRING \ - CEREAL_RAPIDJSON_STRINGIFY(CEREAL_RAPIDJSON_MAJOR_VERSION.CEREAL_RAPIDJSON_MINOR_VERSION.CEREAL_RAPIDJSON_PATCH_VERSION) - -/////////////////////////////////////////////////////////////////////////////// -// CEREAL_RAPIDJSON_NAMESPACE_(BEGIN|END) -/*! \def CEREAL_RAPIDJSON_NAMESPACE - \ingroup CEREAL_RAPIDJSON_CONFIG - \brief provide custom rapidjson namespace - - In order to avoid symbol clashes and/or "One Definition Rule" errors - between multiple inclusions of (different versions of) RapidJSON in - a single binary, users can customize the name of the main RapidJSON - namespace. - - In case of a single nesting level, defining \c CEREAL_RAPIDJSON_NAMESPACE - to a custom name (e.g. \c MyRapidJSON) is sufficient. If multiple - levels are needed, both \ref CEREAL_RAPIDJSON_NAMESPACE_BEGIN and \ref - CEREAL_RAPIDJSON_NAMESPACE_END need to be defined as well: - - \code - // in some .cpp file - #define CEREAL_RAPIDJSON_NAMESPACE my::rapidjson - #define CEREAL_RAPIDJSON_NAMESPACE_BEGIN namespace my { namespace rapidjson { - #define CEREAL_RAPIDJSON_NAMESPACE_END } } - #include "rapidjson/..." - \endcode - - \see rapidjson - */ -/*! \def CEREAL_RAPIDJSON_NAMESPACE_BEGIN - \ingroup CEREAL_RAPIDJSON_CONFIG - \brief provide custom rapidjson namespace (opening expression) - \see CEREAL_RAPIDJSON_NAMESPACE -*/ -/*! \def CEREAL_RAPIDJSON_NAMESPACE_END - \ingroup CEREAL_RAPIDJSON_CONFIG - \brief provide custom rapidjson namespace (closing expression) - \see CEREAL_RAPIDJSON_NAMESPACE -*/ -#ifndef CEREAL_RAPIDJSON_NAMESPACE -#define CEREAL_RAPIDJSON_NAMESPACE rapidjson -#endif -#ifndef CEREAL_RAPIDJSON_NAMESPACE_BEGIN -#define CEREAL_RAPIDJSON_NAMESPACE_BEGIN namespace CEREAL_RAPIDJSON_NAMESPACE { -#endif -#ifndef CEREAL_RAPIDJSON_NAMESPACE_END -#define CEREAL_RAPIDJSON_NAMESPACE_END } -#endif - -/////////////////////////////////////////////////////////////////////////////// -// CEREAL_RAPIDJSON_HAS_STDSTRING - -#ifndef CEREAL_RAPIDJSON_HAS_STDSTRING -#ifdef CEREAL_RAPIDJSON_DOXYGEN_RUNNING -#define CEREAL_RAPIDJSON_HAS_STDSTRING 1 // force generation of documentation -#else -#define CEREAL_RAPIDJSON_HAS_STDSTRING 0 // no std::string support by default -#endif -/*! \def CEREAL_RAPIDJSON_HAS_STDSTRING - \ingroup CEREAL_RAPIDJSON_CONFIG - \brief Enable RapidJSON support for \c std::string - - By defining this preprocessor symbol to \c 1, several convenience functions for using - \ref rapidjson::GenericValue with \c std::string are enabled, especially - for construction and comparison. - - \hideinitializer -*/ -#endif // !defined(CEREAL_RAPIDJSON_HAS_STDSTRING) - -#if CEREAL_RAPIDJSON_HAS_STDSTRING -#include -#endif // CEREAL_RAPIDJSON_HAS_STDSTRING - -/////////////////////////////////////////////////////////////////////////////// -// CEREAL_RAPIDJSON_NO_INT64DEFINE - -/*! \def CEREAL_RAPIDJSON_NO_INT64DEFINE - \ingroup CEREAL_RAPIDJSON_CONFIG - \brief Use external 64-bit integer types. - - RapidJSON requires the 64-bit integer types \c int64_t and \c uint64_t types - to be available at global scope. - - If users have their own definition, define CEREAL_RAPIDJSON_NO_INT64DEFINE to - prevent RapidJSON from defining its own types. -*/ -#ifndef CEREAL_RAPIDJSON_NO_INT64DEFINE -//!@cond CEREAL_RAPIDJSON_HIDDEN_FROM_DOXYGEN -#if defined(_MSC_VER) && (_MSC_VER < 1800) // Visual Studio 2013 -#include "msinttypes/stdint.h" -#include "msinttypes/inttypes.h" -#else -// Other compilers should have this. -#include -#include -#endif -//!@endcond -#ifdef CEREAL_RAPIDJSON_DOXYGEN_RUNNING -#define CEREAL_RAPIDJSON_NO_INT64DEFINE -#endif -#endif // CEREAL_RAPIDJSON_NO_INT64TYPEDEF - -/////////////////////////////////////////////////////////////////////////////// -// CEREAL_RAPIDJSON_FORCEINLINE - -#ifndef CEREAL_RAPIDJSON_FORCEINLINE -//!@cond CEREAL_RAPIDJSON_HIDDEN_FROM_DOXYGEN -#if defined(_MSC_VER) && defined(NDEBUG) -#define CEREAL_RAPIDJSON_FORCEINLINE __forceinline -#elif defined(__GNUC__) && __GNUC__ >= 4 && defined(NDEBUG) -#define CEREAL_RAPIDJSON_FORCEINLINE __attribute__((always_inline)) -#else -#define CEREAL_RAPIDJSON_FORCEINLINE -#endif -//!@endcond -#endif // CEREAL_RAPIDJSON_FORCEINLINE - -/////////////////////////////////////////////////////////////////////////////// -// CEREAL_RAPIDJSON_ENDIAN -#define CEREAL_RAPIDJSON_LITTLEENDIAN 0 //!< Little endian machine -#define CEREAL_RAPIDJSON_BIGENDIAN 1 //!< Big endian machine - -//! Endianness of the machine. -/*! - \def CEREAL_RAPIDJSON_ENDIAN - \ingroup CEREAL_RAPIDJSON_CONFIG - - GCC 4.6 provided macro for detecting endianness of the target machine. But other - compilers may not have this. User can define CEREAL_RAPIDJSON_ENDIAN to either - \ref CEREAL_RAPIDJSON_LITTLEENDIAN or \ref CEREAL_RAPIDJSON_BIGENDIAN. - - Default detection implemented with reference to - \li https://gcc.gnu.org/onlinedocs/gcc-4.6.0/cpp/Common-Predefined-Macros.html - \li http://www.boost.org/doc/libs/1_42_0/boost/detail/endian.hpp -*/ -#ifndef CEREAL_RAPIDJSON_ENDIAN -// Detect with GCC 4.6's macro -# ifdef __BYTE_ORDER__ -# if __BYTE_ORDER__ == __ORDER_LITTLE_ENDIAN__ -# define CEREAL_RAPIDJSON_ENDIAN CEREAL_RAPIDJSON_LITTLEENDIAN -# elif __BYTE_ORDER__ == __ORDER_BIG_ENDIAN__ -# define CEREAL_RAPIDJSON_ENDIAN CEREAL_RAPIDJSON_BIGENDIAN -# else -# error Unknown machine endianness detected. User needs to define CEREAL_RAPIDJSON_ENDIAN. -# endif // __BYTE_ORDER__ -// Detect with GLIBC's endian.h -# elif defined(__GLIBC__) -# include -# if (__BYTE_ORDER == __LITTLE_ENDIAN) -# define CEREAL_RAPIDJSON_ENDIAN CEREAL_RAPIDJSON_LITTLEENDIAN -# elif (__BYTE_ORDER == __BIG_ENDIAN) -# define CEREAL_RAPIDJSON_ENDIAN CEREAL_RAPIDJSON_BIGENDIAN -# else -# error Unknown machine endianness detected. User needs to define CEREAL_RAPIDJSON_ENDIAN. -# endif // __GLIBC__ -// Detect with _LITTLE_ENDIAN and _BIG_ENDIAN macro -# elif defined(_LITTLE_ENDIAN) && !defined(_BIG_ENDIAN) -# define CEREAL_RAPIDJSON_ENDIAN CEREAL_RAPIDJSON_LITTLEENDIAN -# elif defined(_BIG_ENDIAN) && !defined(_LITTLE_ENDIAN) -# define CEREAL_RAPIDJSON_ENDIAN CEREAL_RAPIDJSON_BIGENDIAN -// Detect with architecture macros -# elif defined(__sparc) || defined(__sparc__) || defined(_POWER) || defined(__powerpc__) || defined(__ppc__) || defined(__hpux) || defined(__hppa) || defined(_MIPSEB) || defined(_POWER) || defined(__s390__) -# define CEREAL_RAPIDJSON_ENDIAN CEREAL_RAPIDJSON_BIGENDIAN -# elif defined(__i386__) || defined(__alpha__) || defined(__ia64) || defined(__ia64__) || defined(_M_IX86) || defined(_M_IA64) || defined(_M_ALPHA) || defined(__amd64) || defined(__amd64__) || defined(_M_AMD64) || defined(__x86_64) || defined(__x86_64__) || defined(_M_X64) || defined(__bfin__) -# define CEREAL_RAPIDJSON_ENDIAN CEREAL_RAPIDJSON_LITTLEENDIAN -# elif defined(_MSC_VER) && (defined(_M_ARM) || defined(_M_ARM64)) -# define CEREAL_RAPIDJSON_ENDIAN CEREAL_RAPIDJSON_LITTLEENDIAN -# elif defined(CEREAL_RAPIDJSON_DOXYGEN_RUNNING) -# define CEREAL_RAPIDJSON_ENDIAN -# else -# error Unknown machine endianness detected. User needs to define CEREAL_RAPIDJSON_ENDIAN. -# endif -#endif // CEREAL_RAPIDJSON_ENDIAN - -/////////////////////////////////////////////////////////////////////////////// -// CEREAL_RAPIDJSON_64BIT - -//! Whether using 64-bit architecture -#ifndef CEREAL_RAPIDJSON_64BIT -#if defined(__LP64__) || (defined(__x86_64__) && defined(__ILP32__)) || defined(_WIN64) || defined(__EMSCRIPTEN__) -#define CEREAL_RAPIDJSON_64BIT 1 -#else -#define CEREAL_RAPIDJSON_64BIT 0 -#endif -#endif // CEREAL_RAPIDJSON_64BIT - -/////////////////////////////////////////////////////////////////////////////// -// CEREAL_RAPIDJSON_ALIGN - -//! Data alignment of the machine. -/*! \ingroup CEREAL_RAPIDJSON_CONFIG - \param x pointer to align - - Some machines require strict data alignment. The default is 8 bytes. - User can customize by defining the CEREAL_RAPIDJSON_ALIGN function macro. -*/ -#ifndef CEREAL_RAPIDJSON_ALIGN -#define CEREAL_RAPIDJSON_ALIGN(x) (((x) + static_cast(7u)) & ~static_cast(7u)) -#endif - -/////////////////////////////////////////////////////////////////////////////// -// CEREAL_RAPIDJSON_UINT64_C2 - -//! Construct a 64-bit literal by a pair of 32-bit integer. -/*! - 64-bit literal with or without ULL suffix is prone to compiler warnings. - UINT64_C() is C macro which cause compilation problems. - Use this macro to define 64-bit constants by a pair of 32-bit integer. -*/ -#ifndef CEREAL_RAPIDJSON_UINT64_C2 -#define CEREAL_RAPIDJSON_UINT64_C2(high32, low32) ((static_cast(high32) << 32) | static_cast(low32)) -#endif - -/////////////////////////////////////////////////////////////////////////////// -// CEREAL_RAPIDJSON_48BITPOINTER_OPTIMIZATION - -//! Use only lower 48-bit address for some pointers. -/*! - \ingroup CEREAL_RAPIDJSON_CONFIG - - This optimization uses the fact that current X86-64 architecture only implement lower 48-bit virtual address. - The higher 16-bit can be used for storing other data. - \c GenericValue uses this optimization to reduce its size form 24 bytes to 16 bytes in 64-bit architecture. -*/ -#ifndef CEREAL_RAPIDJSON_48BITPOINTER_OPTIMIZATION -#if defined(__amd64__) || defined(__amd64) || defined(__x86_64__) || defined(__x86_64) || defined(_M_X64) || defined(_M_AMD64) -#define CEREAL_RAPIDJSON_48BITPOINTER_OPTIMIZATION 1 -#else -#define CEREAL_RAPIDJSON_48BITPOINTER_OPTIMIZATION 0 -#endif -#endif // CEREAL_RAPIDJSON_48BITPOINTER_OPTIMIZATION - -#if CEREAL_RAPIDJSON_48BITPOINTER_OPTIMIZATION == 1 -#if CEREAL_RAPIDJSON_64BIT != 1 -#error CEREAL_RAPIDJSON_48BITPOINTER_OPTIMIZATION can only be set to 1 when CEREAL_RAPIDJSON_64BIT=1 -#endif -#define CEREAL_RAPIDJSON_SETPOINTER(type, p, x) (p = reinterpret_cast((reinterpret_cast(p) & static_cast(CEREAL_RAPIDJSON_UINT64_C2(0xFFFF0000, 0x00000000))) | reinterpret_cast(reinterpret_cast(x)))) -#define CEREAL_RAPIDJSON_GETPOINTER(type, p) (reinterpret_cast(reinterpret_cast(p) & static_cast(CEREAL_RAPIDJSON_UINT64_C2(0x0000FFFF, 0xFFFFFFFF)))) -#else -#define CEREAL_RAPIDJSON_SETPOINTER(type, p, x) (p = (x)) -#define CEREAL_RAPIDJSON_GETPOINTER(type, p) (p) -#endif - -/////////////////////////////////////////////////////////////////////////////// -// CEREAL_RAPIDJSON_SSE2/CEREAL_RAPIDJSON_SSE42/CEREAL_RAPIDJSON_NEON/CEREAL_RAPIDJSON_SIMD - -/*! \def CEREAL_RAPIDJSON_SIMD - \ingroup CEREAL_RAPIDJSON_CONFIG - \brief Enable SSE2/SSE4.2/Neon optimization. - - RapidJSON supports optimized implementations for some parsing operations - based on the SSE2, SSE4.2 or NEon SIMD extensions on modern Intel - or ARM compatible processors. - - To enable these optimizations, three different symbols can be defined; - \code - // Enable SSE2 optimization. - #define CEREAL_RAPIDJSON_SSE2 - - // Enable SSE4.2 optimization. - #define CEREAL_RAPIDJSON_SSE42 - \endcode - - // Enable ARM Neon optimization. - #define CEREAL_RAPIDJSON_NEON - \endcode - - \c CEREAL_RAPIDJSON_SSE42 takes precedence over SSE2, if both are defined. - - If any of these symbols is defined, RapidJSON defines the macro - \c CEREAL_RAPIDJSON_SIMD to indicate the availability of the optimized code. -*/ -#if defined(CEREAL_RAPIDJSON_SSE2) || defined(CEREAL_RAPIDJSON_SSE42) \ - || defined(CEREAL_RAPIDJSON_NEON) || defined(CEREAL_RAPIDJSON_DOXYGEN_RUNNING) -#define CEREAL_RAPIDJSON_SIMD -#endif - -/////////////////////////////////////////////////////////////////////////////// -// CEREAL_RAPIDJSON_NO_SIZETYPEDEFINE - -#ifndef CEREAL_RAPIDJSON_NO_SIZETYPEDEFINE -/*! \def CEREAL_RAPIDJSON_NO_SIZETYPEDEFINE - \ingroup CEREAL_RAPIDJSON_CONFIG - \brief User-provided \c SizeType definition. - - In order to avoid using 32-bit size types for indexing strings and arrays, - define this preprocessor symbol and provide the type rapidjson::SizeType - before including RapidJSON: - \code - #define CEREAL_RAPIDJSON_NO_SIZETYPEDEFINE - namespace rapidjson { typedef ::std::size_t SizeType; } - #include "rapidjson/..." - \endcode - - \see rapidjson::SizeType -*/ -#ifdef CEREAL_RAPIDJSON_DOXYGEN_RUNNING -#define CEREAL_RAPIDJSON_NO_SIZETYPEDEFINE -#endif -CEREAL_RAPIDJSON_NAMESPACE_BEGIN -//! Size type (for string lengths, array sizes, etc.) -/*! RapidJSON uses 32-bit array/string indices even on 64-bit platforms, - instead of using \c size_t. Users may override the SizeType by defining - \ref CEREAL_RAPIDJSON_NO_SIZETYPEDEFINE. -*/ -typedef unsigned SizeType; -CEREAL_RAPIDJSON_NAMESPACE_END -#endif - -// always import std::size_t to rapidjson namespace -CEREAL_RAPIDJSON_NAMESPACE_BEGIN -using std::size_t; -CEREAL_RAPIDJSON_NAMESPACE_END - -/////////////////////////////////////////////////////////////////////////////// -// CEREAL_RAPIDJSON_ASSERT - -//! Assertion. -/*! \ingroup CEREAL_RAPIDJSON_CONFIG - By default, rapidjson uses C \c assert() for internal assertions. - User can override it by defining CEREAL_RAPIDJSON_ASSERT(x) macro. - - \note Parsing errors are handled and can be customized by the - \ref CEREAL_RAPIDJSON_ERRORS APIs. -*/ -#ifndef CEREAL_RAPIDJSON_ASSERT -#include -#define CEREAL_RAPIDJSON_ASSERT(x) assert(x) -#endif // CEREAL_RAPIDJSON_ASSERT - -/////////////////////////////////////////////////////////////////////////////// -// CEREAL_RAPIDJSON_STATIC_ASSERT - -// Prefer C++11 static_assert, if available -#ifndef CEREAL_RAPIDJSON_STATIC_ASSERT -#if __cplusplus >= 201103L || ( defined(_MSC_VER) && _MSC_VER >= 1800 ) -#define CEREAL_RAPIDJSON_STATIC_ASSERT(x) \ - static_assert(x, CEREAL_RAPIDJSON_STRINGIFY(x)) -#endif // C++11 -#endif // CEREAL_RAPIDJSON_STATIC_ASSERT - -// Adopt C++03 implementation from boost -#ifndef CEREAL_RAPIDJSON_STATIC_ASSERT -#ifndef __clang__ -//!@cond CEREAL_RAPIDJSON_HIDDEN_FROM_DOXYGEN -#endif -CEREAL_RAPIDJSON_NAMESPACE_BEGIN -template struct STATIC_ASSERTION_FAILURE; -template <> struct STATIC_ASSERTION_FAILURE { enum { value = 1 }; }; -template struct StaticAssertTest {}; -CEREAL_RAPIDJSON_NAMESPACE_END - -#if defined(__GNUC__) || defined(__clang__) -#define CEREAL_RAPIDJSON_STATIC_ASSERT_UNUSED_ATTRIBUTE __attribute__((unused)) -#else -#define CEREAL_RAPIDJSON_STATIC_ASSERT_UNUSED_ATTRIBUTE -#endif -#ifndef __clang__ -//!@endcond -#endif - -/*! \def CEREAL_RAPIDJSON_STATIC_ASSERT - \brief (Internal) macro to check for conditions at compile-time - \param x compile-time condition - \hideinitializer - */ -#define CEREAL_RAPIDJSON_STATIC_ASSERT(x) \ - typedef ::CEREAL_RAPIDJSON_NAMESPACE::StaticAssertTest< \ - sizeof(::CEREAL_RAPIDJSON_NAMESPACE::STATIC_ASSERTION_FAILURE)> \ - CEREAL_RAPIDJSON_JOIN(StaticAssertTypedef, __LINE__) CEREAL_RAPIDJSON_STATIC_ASSERT_UNUSED_ATTRIBUTE -#endif // CEREAL_RAPIDJSON_STATIC_ASSERT - -/////////////////////////////////////////////////////////////////////////////// -// CEREAL_RAPIDJSON_LIKELY, CEREAL_RAPIDJSON_UNLIKELY - -//! Compiler branching hint for expression with high probability to be true. -/*! - \ingroup CEREAL_RAPIDJSON_CONFIG - \param x Boolean expression likely to be true. -*/ -#ifndef CEREAL_RAPIDJSON_LIKELY -#if defined(__GNUC__) || defined(__clang__) -#define CEREAL_RAPIDJSON_LIKELY(x) __builtin_expect(!!(x), 1) -#else -#define CEREAL_RAPIDJSON_LIKELY(x) (x) -#endif -#endif - -//! Compiler branching hint for expression with low probability to be true. -/*! - \ingroup CEREAL_RAPIDJSON_CONFIG - \param x Boolean expression unlikely to be true. -*/ -#ifndef CEREAL_RAPIDJSON_UNLIKELY -#if defined(__GNUC__) || defined(__clang__) -#define CEREAL_RAPIDJSON_UNLIKELY(x) __builtin_expect(!!(x), 0) -#else -#define CEREAL_RAPIDJSON_UNLIKELY(x) (x) -#endif -#endif - -/////////////////////////////////////////////////////////////////////////////// -// Helpers - -//!@cond CEREAL_RAPIDJSON_HIDDEN_FROM_DOXYGEN - -#define CEREAL_RAPIDJSON_MULTILINEMACRO_BEGIN do { -#define CEREAL_RAPIDJSON_MULTILINEMACRO_END \ -} while((void)0, 0) - -// adopted from Boost -#define CEREAL_RAPIDJSON_VERSION_CODE(x,y,z) \ - (((x)*100000) + ((y)*100) + (z)) - -/////////////////////////////////////////////////////////////////////////////// -// CEREAL_RAPIDJSON_DIAG_PUSH/POP, CEREAL_RAPIDJSON_DIAG_OFF - -#if defined(__GNUC__) -#define CEREAL_RAPIDJSON_GNUC \ - CEREAL_RAPIDJSON_VERSION_CODE(__GNUC__,__GNUC_MINOR__,__GNUC_PATCHLEVEL__) -#endif - -#if defined(__clang__) || (defined(CEREAL_RAPIDJSON_GNUC) && CEREAL_RAPIDJSON_GNUC >= CEREAL_RAPIDJSON_VERSION_CODE(4,2,0)) - -#define CEREAL_RAPIDJSON_PRAGMA(x) _Pragma(CEREAL_RAPIDJSON_STRINGIFY(x)) -#define CEREAL_RAPIDJSON_DIAG_PRAGMA(x) CEREAL_RAPIDJSON_PRAGMA(GCC diagnostic x) -#define CEREAL_RAPIDJSON_DIAG_OFF(x) \ - CEREAL_RAPIDJSON_DIAG_PRAGMA(ignored CEREAL_RAPIDJSON_STRINGIFY(CEREAL_RAPIDJSON_JOIN(-W,x))) - -// push/pop support in Clang and GCC>=4.6 -#if defined(__clang__) || (defined(CEREAL_RAPIDJSON_GNUC) && CEREAL_RAPIDJSON_GNUC >= CEREAL_RAPIDJSON_VERSION_CODE(4,6,0)) -#define CEREAL_RAPIDJSON_DIAG_PUSH CEREAL_RAPIDJSON_DIAG_PRAGMA(push) -#define CEREAL_RAPIDJSON_DIAG_POP CEREAL_RAPIDJSON_DIAG_PRAGMA(pop) -#else // GCC >= 4.2, < 4.6 -#define CEREAL_RAPIDJSON_DIAG_PUSH /* ignored */ -#define CEREAL_RAPIDJSON_DIAG_POP /* ignored */ -#endif - -#elif defined(_MSC_VER) - -// pragma (MSVC specific) -#define CEREAL_RAPIDJSON_PRAGMA(x) __pragma(x) -#define CEREAL_RAPIDJSON_DIAG_PRAGMA(x) CEREAL_RAPIDJSON_PRAGMA(warning(x)) - -#define CEREAL_RAPIDJSON_DIAG_OFF(x) CEREAL_RAPIDJSON_DIAG_PRAGMA(disable: x) -#define CEREAL_RAPIDJSON_DIAG_PUSH CEREAL_RAPIDJSON_DIAG_PRAGMA(push) -#define CEREAL_RAPIDJSON_DIAG_POP CEREAL_RAPIDJSON_DIAG_PRAGMA(pop) - -#else - -#define CEREAL_RAPIDJSON_DIAG_OFF(x) /* ignored */ -#define CEREAL_RAPIDJSON_DIAG_PUSH /* ignored */ -#define CEREAL_RAPIDJSON_DIAG_POP /* ignored */ - -#endif // CEREAL_RAPIDJSON_DIAG_* - -/////////////////////////////////////////////////////////////////////////////// -// C++11 features - -#ifndef CEREAL_RAPIDJSON_HAS_CXX11_RVALUE_REFS -#if defined(__clang__) -#if __has_feature(cxx_rvalue_references) && \ - (defined(_MSC_VER) || defined(_LIBCPP_VERSION) || defined(__GLIBCXX__) && __GLIBCXX__ >= 20080306) -#define CEREAL_RAPIDJSON_HAS_CXX11_RVALUE_REFS 1 -#else -#define CEREAL_RAPIDJSON_HAS_CXX11_RVALUE_REFS 0 -#endif -#elif (defined(CEREAL_RAPIDJSON_GNUC) && (CEREAL_RAPIDJSON_GNUC >= CEREAL_RAPIDJSON_VERSION_CODE(4,3,0)) && defined(__GXX_EXPERIMENTAL_CXX0X__)) || \ - (defined(_MSC_VER) && _MSC_VER >= 1600) || \ - (defined(__SUNPRO_CC) && __SUNPRO_CC >= 0x5140 && defined(__GXX_EXPERIMENTAL_CXX0X__)) - -#define CEREAL_RAPIDJSON_HAS_CXX11_RVALUE_REFS 1 -#else -#define CEREAL_RAPIDJSON_HAS_CXX11_RVALUE_REFS 0 -#endif -#endif // CEREAL_RAPIDJSON_HAS_CXX11_RVALUE_REFS - -#ifndef CEREAL_RAPIDJSON_HAS_CXX11_NOEXCEPT -#if defined(__clang__) -#define CEREAL_RAPIDJSON_HAS_CXX11_NOEXCEPT __has_feature(cxx_noexcept) -#elif (defined(CEREAL_RAPIDJSON_GNUC) && (CEREAL_RAPIDJSON_GNUC >= CEREAL_RAPIDJSON_VERSION_CODE(4,6,0)) && defined(__GXX_EXPERIMENTAL_CXX0X__)) || \ - (defined(_MSC_VER) && _MSC_VER >= 1900) || \ - (defined(__SUNPRO_CC) && __SUNPRO_CC >= 0x5140 && defined(__GXX_EXPERIMENTAL_CXX0X__)) -#define CEREAL_RAPIDJSON_HAS_CXX11_NOEXCEPT 1 -#else -#define CEREAL_RAPIDJSON_HAS_CXX11_NOEXCEPT 0 -#endif -#endif -#if CEREAL_RAPIDJSON_HAS_CXX11_NOEXCEPT -#define CEREAL_RAPIDJSON_NOEXCEPT noexcept -#else -#define CEREAL_RAPIDJSON_NOEXCEPT /* noexcept */ -#endif // CEREAL_RAPIDJSON_HAS_CXX11_NOEXCEPT - -// no automatic detection, yet -#ifndef CEREAL_RAPIDJSON_HAS_CXX11_TYPETRAITS -#if (defined(_MSC_VER) && _MSC_VER >= 1700) -#define CEREAL_RAPIDJSON_HAS_CXX11_TYPETRAITS 1 -#else -#define CEREAL_RAPIDJSON_HAS_CXX11_TYPETRAITS 0 -#endif -#endif - -#ifndef CEREAL_RAPIDJSON_HAS_CXX11_RANGE_FOR -#if defined(__clang__) -#define CEREAL_RAPIDJSON_HAS_CXX11_RANGE_FOR __has_feature(cxx_range_for) -#elif (defined(CEREAL_RAPIDJSON_GNUC) && (CEREAL_RAPIDJSON_GNUC >= CEREAL_RAPIDJSON_VERSION_CODE(4,6,0)) && defined(__GXX_EXPERIMENTAL_CXX0X__)) || \ - (defined(_MSC_VER) && _MSC_VER >= 1700) || \ - (defined(__SUNPRO_CC) && __SUNPRO_CC >= 0x5140 && defined(__GXX_EXPERIMENTAL_CXX0X__)) -#define CEREAL_RAPIDJSON_HAS_CXX11_RANGE_FOR 1 -#else -#define CEREAL_RAPIDJSON_HAS_CXX11_RANGE_FOR 0 -#endif -#endif // CEREAL_RAPIDJSON_HAS_CXX11_RANGE_FOR - -//!@endcond - -//! Assertion (in non-throwing contexts). - /*! \ingroup CEREAL_RAPIDJSON_CONFIG - Some functions provide a \c noexcept guarantee, if the compiler supports it. - In these cases, the \ref CEREAL_RAPIDJSON_ASSERT macro cannot be overridden to - throw an exception. This macro adds a separate customization point for - such cases. - - Defaults to C \c assert() (as \ref CEREAL_RAPIDJSON_ASSERT), if \c noexcept is - supported, and to \ref CEREAL_RAPIDJSON_ASSERT otherwise. - */ - -/////////////////////////////////////////////////////////////////////////////// -// CEREAL_RAPIDJSON_NOEXCEPT_ASSERT - -#ifndef CEREAL_RAPIDJSON_NOEXCEPT_ASSERT -#ifdef CEREAL_RAPIDJSON_ASSERT_THROWS -#if CEREAL_RAPIDJSON_HAS_CXX11_NOEXCEPT -#define CEREAL_RAPIDJSON_NOEXCEPT_ASSERT(x) -#else -#define CEREAL_RAPIDJSON_NOEXCEPT_ASSERT(x) CEREAL_RAPIDJSON_ASSERT(x) -#endif // CEREAL_RAPIDJSON_HAS_CXX11_NOEXCEPT -#else -#define CEREAL_RAPIDJSON_NOEXCEPT_ASSERT(x) CEREAL_RAPIDJSON_ASSERT(x) -#endif // CEREAL_RAPIDJSON_ASSERT_THROWS -#endif // CEREAL_RAPIDJSON_NOEXCEPT_ASSERT - -/////////////////////////////////////////////////////////////////////////////// -// new/delete - -#ifndef CEREAL_RAPIDJSON_NEW -///! customization point for global \c new -#define CEREAL_RAPIDJSON_NEW(TypeName) new TypeName -#endif -#ifndef CEREAL_RAPIDJSON_DELETE -///! customization point for global \c delete -#define CEREAL_RAPIDJSON_DELETE(x) delete x -#endif - -/////////////////////////////////////////////////////////////////////////////// -// Type - -/*! \namespace rapidjson - \brief main RapidJSON namespace - \see CEREAL_RAPIDJSON_NAMESPACE -*/ -CEREAL_RAPIDJSON_NAMESPACE_BEGIN - -//! Type of JSON value -enum Type { - kNullType = 0, //!< null - kFalseType = 1, //!< false - kTrueType = 2, //!< true - kObjectType = 3, //!< object - kArrayType = 4, //!< array - kStringType = 5, //!< string - kNumberType = 6 //!< number -}; - -CEREAL_RAPIDJSON_NAMESPACE_END - -#endif // CEREAL_RAPIDJSON_CEREAL_RAPIDJSON_H_ diff --git a/lib/cereal-1.3.0/include/cereal/external/rapidjson/reader.h b/lib/cereal-1.3.0/include/cereal/external/rapidjson/reader.h deleted file mode 100644 index 43eb52598..000000000 --- a/lib/cereal-1.3.0/include/cereal/external/rapidjson/reader.h +++ /dev/null @@ -1,2230 +0,0 @@ -// Tencent is pleased to support the open source community by making RapidJSON available. -// -// Copyright (C) 2015 THL A29 Limited, a Tencent company, and Milo Yip. All rights reserved. -// -// Licensed under the MIT License (the "License"); you may not use this file except -// in compliance with the License. You may obtain a copy of the License at -// -// http://opensource.org/licenses/MIT -// -// Unless required by applicable law or agreed to in writing, software distributed -// under the License is distributed on an "AS IS" BASIS, WITHOUT WARRANTIES OR -// CONDITIONS OF ANY KIND, either express or implied. See the License for the -// specific language governing permissions and limitations under the License. - -#ifndef CEREAL_RAPIDJSON_READER_H_ -#define CEREAL_RAPIDJSON_READER_H_ - -/*! \file reader.h */ - -#include "allocators.h" -#include "stream.h" -#include "encodedstream.h" -#include "internal/meta.h" -#include "internal/stack.h" -#include "internal/strtod.h" -#include - -#if defined(CEREAL_RAPIDJSON_SIMD) && defined(_MSC_VER) -#include -#pragma intrinsic(_BitScanForward) -#endif -#ifdef CEREAL_RAPIDJSON_SSE42 -#include -#elif defined(CEREAL_RAPIDJSON_SSE2) -#include -#elif defined(CEREAL_RAPIDJSON_NEON) -#include -#endif - -#ifdef __clang__ -CEREAL_RAPIDJSON_DIAG_PUSH -CEREAL_RAPIDJSON_DIAG_OFF(old-style-cast) -CEREAL_RAPIDJSON_DIAG_OFF(padded) -CEREAL_RAPIDJSON_DIAG_OFF(switch-enum) -#elif defined(_MSC_VER) -CEREAL_RAPIDJSON_DIAG_PUSH -CEREAL_RAPIDJSON_DIAG_OFF(4127) // conditional expression is constant -CEREAL_RAPIDJSON_DIAG_OFF(4702) // unreachable code -#endif - -#ifdef __GNUC__ -CEREAL_RAPIDJSON_DIAG_PUSH -CEREAL_RAPIDJSON_DIAG_OFF(effc++) -#endif - -//!@cond CEREAL_RAPIDJSON_HIDDEN_FROM_DOXYGEN -#define CEREAL_RAPIDJSON_NOTHING /* deliberately empty */ -#ifndef CEREAL_RAPIDJSON_PARSE_ERROR_EARLY_RETURN -#define CEREAL_RAPIDJSON_PARSE_ERROR_EARLY_RETURN(value) \ - CEREAL_RAPIDJSON_MULTILINEMACRO_BEGIN \ - if (CEREAL_RAPIDJSON_UNLIKELY(HasParseError())) { return value; } \ - CEREAL_RAPIDJSON_MULTILINEMACRO_END -#endif -#define CEREAL_RAPIDJSON_PARSE_ERROR_EARLY_RETURN_VOID \ - CEREAL_RAPIDJSON_PARSE_ERROR_EARLY_RETURN(CEREAL_RAPIDJSON_NOTHING) -//!@endcond - -/*! \def CEREAL_RAPIDJSON_PARSE_ERROR_NORETURN - \ingroup CEREAL_RAPIDJSON_ERRORS - \brief Macro to indicate a parse error. - \param parseErrorCode \ref rapidjson::ParseErrorCode of the error - \param offset position of the error in JSON input (\c size_t) - - This macros can be used as a customization point for the internal - error handling mechanism of RapidJSON. - - A common usage model is to throw an exception instead of requiring the - caller to explicitly check the \ref rapidjson::GenericReader::Parse's - return value: - - \code - #define CEREAL_RAPIDJSON_PARSE_ERROR_NORETURN(parseErrorCode,offset) \ - throw ParseException(parseErrorCode, #parseErrorCode, offset) - - #include // std::runtime_error - #include "rapidjson/error/error.h" // rapidjson::ParseResult - - struct ParseException : std::runtime_error, rapidjson::ParseResult { - ParseException(rapidjson::ParseErrorCode code, const char* msg, size_t offset) - : std::runtime_error(msg), ParseResult(code, offset) {} - }; - - #include "rapidjson/reader.h" - \endcode - - \see CEREAL_RAPIDJSON_PARSE_ERROR, rapidjson::GenericReader::Parse - */ -#ifndef CEREAL_RAPIDJSON_PARSE_ERROR_NORETURN -#define CEREAL_RAPIDJSON_PARSE_ERROR_NORETURN(parseErrorCode, offset) \ - CEREAL_RAPIDJSON_MULTILINEMACRO_BEGIN \ - CEREAL_RAPIDJSON_ASSERT(!HasParseError()); /* Error can only be assigned once */ \ - SetParseError(parseErrorCode, offset); \ - CEREAL_RAPIDJSON_MULTILINEMACRO_END -#endif - -/*! \def CEREAL_RAPIDJSON_PARSE_ERROR - \ingroup CEREAL_RAPIDJSON_ERRORS - \brief (Internal) macro to indicate and handle a parse error. - \param parseErrorCode \ref rapidjson::ParseErrorCode of the error - \param offset position of the error in JSON input (\c size_t) - - Invokes CEREAL_RAPIDJSON_PARSE_ERROR_NORETURN and stops the parsing. - - \see CEREAL_RAPIDJSON_PARSE_ERROR_NORETURN - \hideinitializer - */ -#ifndef CEREAL_RAPIDJSON_PARSE_ERROR -#define CEREAL_RAPIDJSON_PARSE_ERROR(parseErrorCode, offset) \ - CEREAL_RAPIDJSON_MULTILINEMACRO_BEGIN \ - CEREAL_RAPIDJSON_PARSE_ERROR_NORETURN(parseErrorCode, offset); \ - CEREAL_RAPIDJSON_PARSE_ERROR_EARLY_RETURN_VOID; \ - CEREAL_RAPIDJSON_MULTILINEMACRO_END -#endif - -#include "error/error.h" // ParseErrorCode, ParseResult - -CEREAL_RAPIDJSON_NAMESPACE_BEGIN - -/////////////////////////////////////////////////////////////////////////////// -// ParseFlag - -/*! \def CEREAL_RAPIDJSON_PARSE_DEFAULT_FLAGS - \ingroup CEREAL_RAPIDJSON_CONFIG - \brief User-defined kParseDefaultFlags definition. - - User can define this as any \c ParseFlag combinations. -*/ -#ifndef CEREAL_RAPIDJSON_PARSE_DEFAULT_FLAGS -#define CEREAL_RAPIDJSON_PARSE_DEFAULT_FLAGS kParseNoFlags -#endif - -//! Combination of parseFlags -/*! \see Reader::Parse, Document::Parse, Document::ParseInsitu, Document::ParseStream - */ -enum ParseFlag { - kParseNoFlags = 0, //!< No flags are set. - kParseInsituFlag = 1, //!< In-situ(destructive) parsing. - kParseValidateEncodingFlag = 2, //!< Validate encoding of JSON strings. - kParseIterativeFlag = 4, //!< Iterative(constant complexity in terms of function call stack size) parsing. - kParseStopWhenDoneFlag = 8, //!< After parsing a complete JSON root from stream, stop further processing the rest of stream. When this flag is used, parser will not generate kParseErrorDocumentRootNotSingular error. - kParseFullPrecisionFlag = 16, //!< Parse number in full precision (but slower). - kParseCommentsFlag = 32, //!< Allow one-line (//) and multi-line (/**/) comments. - kParseNumbersAsStringsFlag = 64, //!< Parse all numbers (ints/doubles) as strings. - kParseTrailingCommasFlag = 128, //!< Allow trailing commas at the end of objects and arrays. - kParseNanAndInfFlag = 256, //!< Allow parsing NaN, Inf, Infinity, -Inf and -Infinity as doubles. - kParseDefaultFlags = CEREAL_RAPIDJSON_PARSE_DEFAULT_FLAGS //!< Default parse flags. Can be customized by defining CEREAL_RAPIDJSON_PARSE_DEFAULT_FLAGS -}; - -/////////////////////////////////////////////////////////////////////////////// -// Handler - -/*! \class rapidjson::Handler - \brief Concept for receiving events from GenericReader upon parsing. - The functions return true if no error occurs. If they return false, - the event publisher should terminate the process. -\code -concept Handler { - typename Ch; - - bool Null(); - bool Bool(bool b); - bool Int(int i); - bool Uint(unsigned i); - bool Int64(int64_t i); - bool Uint64(uint64_t i); - bool Double(double d); - /// enabled via kParseNumbersAsStringsFlag, string is not null-terminated (use length) - bool RawNumber(const Ch* str, SizeType length, bool copy); - bool String(const Ch* str, SizeType length, bool copy); - bool StartObject(); - bool Key(const Ch* str, SizeType length, bool copy); - bool EndObject(SizeType memberCount); - bool StartArray(); - bool EndArray(SizeType elementCount); -}; -\endcode -*/ -/////////////////////////////////////////////////////////////////////////////// -// BaseReaderHandler - -//! Default implementation of Handler. -/*! This can be used as base class of any reader handler. - \note implements Handler concept -*/ -template, typename Derived = void> -struct BaseReaderHandler { - typedef typename Encoding::Ch Ch; - - typedef typename internal::SelectIf, BaseReaderHandler, Derived>::Type Override; - - bool Default() { return true; } - bool Null() { return static_cast(*this).Default(); } - bool Bool(bool) { return static_cast(*this).Default(); } - bool Int(int) { return static_cast(*this).Default(); } - bool Uint(unsigned) { return static_cast(*this).Default(); } - bool Int64(int64_t) { return static_cast(*this).Default(); } - bool Uint64(uint64_t) { return static_cast(*this).Default(); } - bool Double(double) { return static_cast(*this).Default(); } - /// enabled via kParseNumbersAsStringsFlag, string is not null-terminated (use length) - bool RawNumber(const Ch* str, SizeType len, bool copy) { return static_cast(*this).String(str, len, copy); } - bool String(const Ch*, SizeType, bool) { return static_cast(*this).Default(); } - bool StartObject() { return static_cast(*this).Default(); } - bool Key(const Ch* str, SizeType len, bool copy) { return static_cast(*this).String(str, len, copy); } - bool EndObject(SizeType) { return static_cast(*this).Default(); } - bool StartArray() { return static_cast(*this).Default(); } - bool EndArray(SizeType) { return static_cast(*this).Default(); } -}; - -/////////////////////////////////////////////////////////////////////////////// -// StreamLocalCopy - -namespace internal { - -template::copyOptimization> -class StreamLocalCopy; - -//! Do copy optimization. -template -class StreamLocalCopy { -public: - StreamLocalCopy(Stream& original) : s(original), original_(original) {} - ~StreamLocalCopy() { original_ = s; } - - Stream s; - -private: - StreamLocalCopy& operator=(const StreamLocalCopy&) /* = delete */; - - Stream& original_; -}; - -//! Keep reference. -template -class StreamLocalCopy { -public: - StreamLocalCopy(Stream& original) : s(original) {} - - Stream& s; - -private: - StreamLocalCopy& operator=(const StreamLocalCopy&) /* = delete */; -}; - -} // namespace internal - -/////////////////////////////////////////////////////////////////////////////// -// SkipWhitespace - -//! Skip the JSON white spaces in a stream. -/*! \param is A input stream for skipping white spaces. - \note This function has SSE2/SSE4.2 specialization. -*/ -template -void SkipWhitespace(InputStream& is) { - internal::StreamLocalCopy copy(is); - InputStream& s(copy.s); - - typename InputStream::Ch c; - while ((c = s.Peek()) == ' ' || c == '\n' || c == '\r' || c == '\t') - s.Take(); -} - -inline const char* SkipWhitespace(const char* p, const char* end) { - while (p != end && (*p == ' ' || *p == '\n' || *p == '\r' || *p == '\t')) - ++p; - return p; -} - -#ifdef CEREAL_RAPIDJSON_SSE42 -//! Skip whitespace with SSE 4.2 pcmpistrm instruction, testing 16 8-byte characters at once. -inline const char *SkipWhitespace_SIMD(const char* p) { - // Fast return for single non-whitespace - if (*p == ' ' || *p == '\n' || *p == '\r' || *p == '\t') - ++p; - else - return p; - - // 16-byte align to the next boundary - const char* nextAligned = reinterpret_cast((reinterpret_cast(p) + 15) & static_cast(~15)); - while (p != nextAligned) - if (*p == ' ' || *p == '\n' || *p == '\r' || *p == '\t') - ++p; - else - return p; - - // The rest of string using SIMD - static const char whitespace[16] = " \n\r\t"; - const __m128i w = _mm_loadu_si128(reinterpret_cast(&whitespace[0])); - - for (;; p += 16) { - const __m128i s = _mm_load_si128(reinterpret_cast(p)); - const int r = _mm_cmpistri(w, s, _SIDD_UBYTE_OPS | _SIDD_CMP_EQUAL_ANY | _SIDD_LEAST_SIGNIFICANT | _SIDD_NEGATIVE_POLARITY); - if (r != 16) // some of characters is non-whitespace - return p + r; - } -} - -inline const char *SkipWhitespace_SIMD(const char* p, const char* end) { - // Fast return for single non-whitespace - if (p != end && (*p == ' ' || *p == '\n' || *p == '\r' || *p == '\t')) - ++p; - else - return p; - - // The middle of string using SIMD - static const char whitespace[16] = " \n\r\t"; - const __m128i w = _mm_loadu_si128(reinterpret_cast(&whitespace[0])); - - for (; p <= end - 16; p += 16) { - const __m128i s = _mm_loadu_si128(reinterpret_cast(p)); - const int r = _mm_cmpistri(w, s, _SIDD_UBYTE_OPS | _SIDD_CMP_EQUAL_ANY | _SIDD_LEAST_SIGNIFICANT | _SIDD_NEGATIVE_POLARITY); - if (r != 16) // some of characters is non-whitespace - return p + r; - } - - return SkipWhitespace(p, end); -} - -#elif defined(CEREAL_RAPIDJSON_SSE2) - -//! Skip whitespace with SSE2 instructions, testing 16 8-byte characters at once. -inline const char *SkipWhitespace_SIMD(const char* p) { - // Fast return for single non-whitespace - if (*p == ' ' || *p == '\n' || *p == '\r' || *p == '\t') - ++p; - else - return p; - - // 16-byte align to the next boundary - const char* nextAligned = reinterpret_cast((reinterpret_cast(p) + 15) & static_cast(~15)); - while (p != nextAligned) - if (*p == ' ' || *p == '\n' || *p == '\r' || *p == '\t') - ++p; - else - return p; - - // The rest of string - #define C16(c) { c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c } - static const char whitespaces[4][16] = { C16(' '), C16('\n'), C16('\r'), C16('\t') }; - #undef C16 - - const __m128i w0 = _mm_loadu_si128(reinterpret_cast(&whitespaces[0][0])); - const __m128i w1 = _mm_loadu_si128(reinterpret_cast(&whitespaces[1][0])); - const __m128i w2 = _mm_loadu_si128(reinterpret_cast(&whitespaces[2][0])); - const __m128i w3 = _mm_loadu_si128(reinterpret_cast(&whitespaces[3][0])); - - for (;; p += 16) { - const __m128i s = _mm_load_si128(reinterpret_cast(p)); - __m128i x = _mm_cmpeq_epi8(s, w0); - x = _mm_or_si128(x, _mm_cmpeq_epi8(s, w1)); - x = _mm_or_si128(x, _mm_cmpeq_epi8(s, w2)); - x = _mm_or_si128(x, _mm_cmpeq_epi8(s, w3)); - unsigned short r = static_cast(~_mm_movemask_epi8(x)); - if (r != 0) { // some of characters may be non-whitespace -#ifdef _MSC_VER // Find the index of first non-whitespace - unsigned long offset; - _BitScanForward(&offset, r); - return p + offset; -#else - return p + __builtin_ffs(r) - 1; -#endif - } - } -} - -inline const char *SkipWhitespace_SIMD(const char* p, const char* end) { - // Fast return for single non-whitespace - if (p != end && (*p == ' ' || *p == '\n' || *p == '\r' || *p == '\t')) - ++p; - else - return p; - - // The rest of string - #define C16(c) { c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c } - static const char whitespaces[4][16] = { C16(' '), C16('\n'), C16('\r'), C16('\t') }; - #undef C16 - - const __m128i w0 = _mm_loadu_si128(reinterpret_cast(&whitespaces[0][0])); - const __m128i w1 = _mm_loadu_si128(reinterpret_cast(&whitespaces[1][0])); - const __m128i w2 = _mm_loadu_si128(reinterpret_cast(&whitespaces[2][0])); - const __m128i w3 = _mm_loadu_si128(reinterpret_cast(&whitespaces[3][0])); - - for (; p <= end - 16; p += 16) { - const __m128i s = _mm_loadu_si128(reinterpret_cast(p)); - __m128i x = _mm_cmpeq_epi8(s, w0); - x = _mm_or_si128(x, _mm_cmpeq_epi8(s, w1)); - x = _mm_or_si128(x, _mm_cmpeq_epi8(s, w2)); - x = _mm_or_si128(x, _mm_cmpeq_epi8(s, w3)); - unsigned short r = static_cast(~_mm_movemask_epi8(x)); - if (r != 0) { // some of characters may be non-whitespace -#ifdef _MSC_VER // Find the index of first non-whitespace - unsigned long offset; - _BitScanForward(&offset, r); - return p + offset; -#else - return p + __builtin_ffs(r) - 1; -#endif - } - } - - return SkipWhitespace(p, end); -} - -#elif defined(CEREAL_RAPIDJSON_NEON) - -//! Skip whitespace with ARM Neon instructions, testing 16 8-byte characters at once. -inline const char *SkipWhitespace_SIMD(const char* p) { - // Fast return for single non-whitespace - if (*p == ' ' || *p == '\n' || *p == '\r' || *p == '\t') - ++p; - else - return p; - - // 16-byte align to the next boundary - const char* nextAligned = reinterpret_cast((reinterpret_cast(p) + 15) & static_cast(~15)); - while (p != nextAligned) - if (*p == ' ' || *p == '\n' || *p == '\r' || *p == '\t') - ++p; - else - return p; - - const uint8x16_t w0 = vmovq_n_u8(' '); - const uint8x16_t w1 = vmovq_n_u8('\n'); - const uint8x16_t w2 = vmovq_n_u8('\r'); - const uint8x16_t w3 = vmovq_n_u8('\t'); - - for (;; p += 16) { - const uint8x16_t s = vld1q_u8(reinterpret_cast(p)); - uint8x16_t x = vceqq_u8(s, w0); - x = vorrq_u8(x, vceqq_u8(s, w1)); - x = vorrq_u8(x, vceqq_u8(s, w2)); - x = vorrq_u8(x, vceqq_u8(s, w3)); - - x = vmvnq_u8(x); // Negate - x = vrev64q_u8(x); // Rev in 64 - uint64_t low = vgetq_lane_u64(reinterpret_cast(x), 0); // extract - uint64_t high = vgetq_lane_u64(reinterpret_cast(x), 1); // extract - - if (low == 0) { - if (high != 0) { - int lz =__builtin_clzll(high);; - return p + 8 + (lz >> 3); - } - } else { - int lz = __builtin_clzll(low);; - return p + (lz >> 3); - } - } -} - -inline const char *SkipWhitespace_SIMD(const char* p, const char* end) { - // Fast return for single non-whitespace - if (p != end && (*p == ' ' || *p == '\n' || *p == '\r' || *p == '\t')) - ++p; - else - return p; - - const uint8x16_t w0 = vmovq_n_u8(' '); - const uint8x16_t w1 = vmovq_n_u8('\n'); - const uint8x16_t w2 = vmovq_n_u8('\r'); - const uint8x16_t w3 = vmovq_n_u8('\t'); - - for (; p <= end - 16; p += 16) { - const uint8x16_t s = vld1q_u8(reinterpret_cast(p)); - uint8x16_t x = vceqq_u8(s, w0); - x = vorrq_u8(x, vceqq_u8(s, w1)); - x = vorrq_u8(x, vceqq_u8(s, w2)); - x = vorrq_u8(x, vceqq_u8(s, w3)); - - x = vmvnq_u8(x); // Negate - x = vrev64q_u8(x); // Rev in 64 - uint64_t low = vgetq_lane_u64(reinterpret_cast(x), 0); // extract - uint64_t high = vgetq_lane_u64(reinterpret_cast(x), 1); // extract - - if (low == 0) { - if (high != 0) { - int lz = __builtin_clzll(high); - return p + 8 + (lz >> 3); - } - } else { - int lz = __builtin_clzll(low); - return p + (lz >> 3); - } - } - - return SkipWhitespace(p, end); -} - -#endif // CEREAL_RAPIDJSON_NEON - -#ifdef CEREAL_RAPIDJSON_SIMD -//! Template function specialization for InsituStringStream -template<> inline void SkipWhitespace(InsituStringStream& is) { - is.src_ = const_cast(SkipWhitespace_SIMD(is.src_)); -} - -//! Template function specialization for StringStream -template<> inline void SkipWhitespace(StringStream& is) { - is.src_ = SkipWhitespace_SIMD(is.src_); -} - -template<> inline void SkipWhitespace(EncodedInputStream, MemoryStream>& is) { - is.is_.src_ = SkipWhitespace_SIMD(is.is_.src_, is.is_.end_); -} -#endif // CEREAL_RAPIDJSON_SIMD - -/////////////////////////////////////////////////////////////////////////////// -// GenericReader - -//! SAX-style JSON parser. Use \ref Reader for UTF8 encoding and default allocator. -/*! GenericReader parses JSON text from a stream, and send events synchronously to an - object implementing Handler concept. - - It needs to allocate a stack for storing a single decoded string during - non-destructive parsing. - - For in-situ parsing, the decoded string is directly written to the source - text string, no temporary buffer is required. - - A GenericReader object can be reused for parsing multiple JSON text. - - \tparam SourceEncoding Encoding of the input stream. - \tparam TargetEncoding Encoding of the parse output. - \tparam StackAllocator Allocator type for stack. -*/ -template -class GenericReader { -public: - typedef typename SourceEncoding::Ch Ch; //!< SourceEncoding character type - - //! Constructor. - /*! \param stackAllocator Optional allocator for allocating stack memory. (Only use for non-destructive parsing) - \param stackCapacity stack capacity in bytes for storing a single decoded string. (Only use for non-destructive parsing) - */ - GenericReader(StackAllocator* stackAllocator = 0, size_t stackCapacity = kDefaultStackCapacity) : - stack_(stackAllocator, stackCapacity), parseResult_(), state_(IterativeParsingStartState) {} - - //! Parse JSON text. - /*! \tparam parseFlags Combination of \ref ParseFlag. - \tparam InputStream Type of input stream, implementing Stream concept. - \tparam Handler Type of handler, implementing Handler concept. - \param is Input stream to be parsed. - \param handler The handler to receive events. - \return Whether the parsing is successful. - */ - template - ParseResult Parse(InputStream& is, Handler& handler) { - if (parseFlags & kParseIterativeFlag) - return IterativeParse(is, handler); - - parseResult_.Clear(); - - ClearStackOnExit scope(*this); - - SkipWhitespaceAndComments(is); - CEREAL_RAPIDJSON_PARSE_ERROR_EARLY_RETURN(parseResult_); - - if (CEREAL_RAPIDJSON_UNLIKELY(is.Peek() == '\0')) { - CEREAL_RAPIDJSON_PARSE_ERROR_NORETURN(kParseErrorDocumentEmpty, is.Tell()); - CEREAL_RAPIDJSON_PARSE_ERROR_EARLY_RETURN(parseResult_); - } - else { - ParseValue(is, handler); - CEREAL_RAPIDJSON_PARSE_ERROR_EARLY_RETURN(parseResult_); - - if (!(parseFlags & kParseStopWhenDoneFlag)) { - SkipWhitespaceAndComments(is); - CEREAL_RAPIDJSON_PARSE_ERROR_EARLY_RETURN(parseResult_); - - if (CEREAL_RAPIDJSON_UNLIKELY(is.Peek() != '\0')) { - CEREAL_RAPIDJSON_PARSE_ERROR_NORETURN(kParseErrorDocumentRootNotSingular, is.Tell()); - CEREAL_RAPIDJSON_PARSE_ERROR_EARLY_RETURN(parseResult_); - } - } - } - - return parseResult_; - } - - //! Parse JSON text (with \ref kParseDefaultFlags) - /*! \tparam InputStream Type of input stream, implementing Stream concept - \tparam Handler Type of handler, implementing Handler concept. - \param is Input stream to be parsed. - \param handler The handler to receive events. - \return Whether the parsing is successful. - */ - template - ParseResult Parse(InputStream& is, Handler& handler) { - return Parse(is, handler); - } - - //! Initialize JSON text token-by-token parsing - /*! - */ - void IterativeParseInit() { - parseResult_.Clear(); - state_ = IterativeParsingStartState; - } - - //! Parse one token from JSON text - /*! \tparam InputStream Type of input stream, implementing Stream concept - \tparam Handler Type of handler, implementing Handler concept. - \param is Input stream to be parsed. - \param handler The handler to receive events. - \return Whether the parsing is successful. - */ - template - bool IterativeParseNext(InputStream& is, Handler& handler) { - while (CEREAL_RAPIDJSON_LIKELY(is.Peek() != '\0')) { - SkipWhitespaceAndComments(is); - - Token t = Tokenize(is.Peek()); - IterativeParsingState n = Predict(state_, t); - IterativeParsingState d = Transit(state_, t, n, is, handler); - - // If we've finished or hit an error... - if (CEREAL_RAPIDJSON_UNLIKELY(IsIterativeParsingCompleteState(d))) { - // Report errors. - if (d == IterativeParsingErrorState) { - HandleError(state_, is); - return false; - } - - // Transition to the finish state. - CEREAL_RAPIDJSON_ASSERT(d == IterativeParsingFinishState); - state_ = d; - - // If StopWhenDone is not set... - if (!(parseFlags & kParseStopWhenDoneFlag)) { - // ... and extra non-whitespace data is found... - SkipWhitespaceAndComments(is); - if (is.Peek() != '\0') { - // ... this is considered an error. - HandleError(state_, is); - return false; - } - } - - // Success! We are done! - return true; - } - - // Transition to the new state. - state_ = d; - - // If we parsed anything other than a delimiter, we invoked the handler, so we can return true now. - if (!IsIterativeParsingDelimiterState(n)) - return true; - } - - // We reached the end of file. - stack_.Clear(); - - if (state_ != IterativeParsingFinishState) { - HandleError(state_, is); - return false; - } - - return true; - } - - //! Check if token-by-token parsing JSON text is complete - /*! \return Whether the JSON has been fully decoded. - */ - CEREAL_RAPIDJSON_FORCEINLINE bool IterativeParseComplete() const { - return IsIterativeParsingCompleteState(state_); - } - - //! Whether a parse error has occurred in the last parsing. - bool HasParseError() const { return parseResult_.IsError(); } - - //! Get the \ref ParseErrorCode of last parsing. - ParseErrorCode GetParseErrorCode() const { return parseResult_.Code(); } - - //! Get the position of last parsing error in input, 0 otherwise. - size_t GetErrorOffset() const { return parseResult_.Offset(); } - -protected: - void SetParseError(ParseErrorCode code, size_t offset) { parseResult_.Set(code, offset); } - -private: - // Prohibit copy constructor & assignment operator. - GenericReader(const GenericReader&); - GenericReader& operator=(const GenericReader&); - - void ClearStack() { stack_.Clear(); } - - // clear stack on any exit from ParseStream, e.g. due to exception - struct ClearStackOnExit { - explicit ClearStackOnExit(GenericReader& r) : r_(r) {} - ~ClearStackOnExit() { r_.ClearStack(); } - private: - GenericReader& r_; - ClearStackOnExit(const ClearStackOnExit&); - ClearStackOnExit& operator=(const ClearStackOnExit&); - }; - - template - void SkipWhitespaceAndComments(InputStream& is) { - SkipWhitespace(is); - - if (parseFlags & kParseCommentsFlag) { - while (CEREAL_RAPIDJSON_UNLIKELY(Consume(is, '/'))) { - if (Consume(is, '*')) { - while (true) { - if (CEREAL_RAPIDJSON_UNLIKELY(is.Peek() == '\0')) - CEREAL_RAPIDJSON_PARSE_ERROR(kParseErrorUnspecificSyntaxError, is.Tell()); - else if (Consume(is, '*')) { - if (Consume(is, '/')) - break; - } - else - is.Take(); - } - } - else if (CEREAL_RAPIDJSON_LIKELY(Consume(is, '/'))) - while (is.Peek() != '\0' && is.Take() != '\n') {} - else - CEREAL_RAPIDJSON_PARSE_ERROR(kParseErrorUnspecificSyntaxError, is.Tell()); - - SkipWhitespace(is); - } - } - } - - // Parse object: { string : value, ... } - template - void ParseObject(InputStream& is, Handler& handler) { - CEREAL_RAPIDJSON_ASSERT(is.Peek() == '{'); - is.Take(); // Skip '{' - - if (CEREAL_RAPIDJSON_UNLIKELY(!handler.StartObject())) - CEREAL_RAPIDJSON_PARSE_ERROR(kParseErrorTermination, is.Tell()); - - SkipWhitespaceAndComments(is); - CEREAL_RAPIDJSON_PARSE_ERROR_EARLY_RETURN_VOID; - - if (Consume(is, '}')) { - if (CEREAL_RAPIDJSON_UNLIKELY(!handler.EndObject(0))) // empty object - CEREAL_RAPIDJSON_PARSE_ERROR(kParseErrorTermination, is.Tell()); - return; - } - - for (SizeType memberCount = 0;;) { - if (CEREAL_RAPIDJSON_UNLIKELY(is.Peek() != '"')) - CEREAL_RAPIDJSON_PARSE_ERROR(kParseErrorObjectMissName, is.Tell()); - - ParseString(is, handler, true); - CEREAL_RAPIDJSON_PARSE_ERROR_EARLY_RETURN_VOID; - - SkipWhitespaceAndComments(is); - CEREAL_RAPIDJSON_PARSE_ERROR_EARLY_RETURN_VOID; - - if (CEREAL_RAPIDJSON_UNLIKELY(!Consume(is, ':'))) - CEREAL_RAPIDJSON_PARSE_ERROR(kParseErrorObjectMissColon, is.Tell()); - - SkipWhitespaceAndComments(is); - CEREAL_RAPIDJSON_PARSE_ERROR_EARLY_RETURN_VOID; - - ParseValue(is, handler); - CEREAL_RAPIDJSON_PARSE_ERROR_EARLY_RETURN_VOID; - - SkipWhitespaceAndComments(is); - CEREAL_RAPIDJSON_PARSE_ERROR_EARLY_RETURN_VOID; - - ++memberCount; - - switch (is.Peek()) { - case ',': - is.Take(); - SkipWhitespaceAndComments(is); - CEREAL_RAPIDJSON_PARSE_ERROR_EARLY_RETURN_VOID; - break; - case '}': - is.Take(); - if (CEREAL_RAPIDJSON_UNLIKELY(!handler.EndObject(memberCount))) - CEREAL_RAPIDJSON_PARSE_ERROR(kParseErrorTermination, is.Tell()); - return; - default: - CEREAL_RAPIDJSON_PARSE_ERROR(kParseErrorObjectMissCommaOrCurlyBracket, is.Tell()); break; // This useless break is only for making warning and coverage happy - } - - if (parseFlags & kParseTrailingCommasFlag) { - if (is.Peek() == '}') { - if (CEREAL_RAPIDJSON_UNLIKELY(!handler.EndObject(memberCount))) - CEREAL_RAPIDJSON_PARSE_ERROR(kParseErrorTermination, is.Tell()); - is.Take(); - return; - } - } - } - } - - // Parse array: [ value, ... ] - template - void ParseArray(InputStream& is, Handler& handler) { - CEREAL_RAPIDJSON_ASSERT(is.Peek() == '['); - is.Take(); // Skip '[' - - if (CEREAL_RAPIDJSON_UNLIKELY(!handler.StartArray())) - CEREAL_RAPIDJSON_PARSE_ERROR(kParseErrorTermination, is.Tell()); - - SkipWhitespaceAndComments(is); - CEREAL_RAPIDJSON_PARSE_ERROR_EARLY_RETURN_VOID; - - if (Consume(is, ']')) { - if (CEREAL_RAPIDJSON_UNLIKELY(!handler.EndArray(0))) // empty array - CEREAL_RAPIDJSON_PARSE_ERROR(kParseErrorTermination, is.Tell()); - return; - } - - for (SizeType elementCount = 0;;) { - ParseValue(is, handler); - CEREAL_RAPIDJSON_PARSE_ERROR_EARLY_RETURN_VOID; - - ++elementCount; - SkipWhitespaceAndComments(is); - CEREAL_RAPIDJSON_PARSE_ERROR_EARLY_RETURN_VOID; - - if (Consume(is, ',')) { - SkipWhitespaceAndComments(is); - CEREAL_RAPIDJSON_PARSE_ERROR_EARLY_RETURN_VOID; - } - else if (Consume(is, ']')) { - if (CEREAL_RAPIDJSON_UNLIKELY(!handler.EndArray(elementCount))) - CEREAL_RAPIDJSON_PARSE_ERROR(kParseErrorTermination, is.Tell()); - return; - } - else - CEREAL_RAPIDJSON_PARSE_ERROR(kParseErrorArrayMissCommaOrSquareBracket, is.Tell()); - - if (parseFlags & kParseTrailingCommasFlag) { - if (is.Peek() == ']') { - if (CEREAL_RAPIDJSON_UNLIKELY(!handler.EndArray(elementCount))) - CEREAL_RAPIDJSON_PARSE_ERROR(kParseErrorTermination, is.Tell()); - is.Take(); - return; - } - } - } - } - - template - void ParseNull(InputStream& is, Handler& handler) { - CEREAL_RAPIDJSON_ASSERT(is.Peek() == 'n'); - is.Take(); - - if (CEREAL_RAPIDJSON_LIKELY(Consume(is, 'u') && Consume(is, 'l') && Consume(is, 'l'))) { - if (CEREAL_RAPIDJSON_UNLIKELY(!handler.Null())) - CEREAL_RAPIDJSON_PARSE_ERROR(kParseErrorTermination, is.Tell()); - } - else - CEREAL_RAPIDJSON_PARSE_ERROR(kParseErrorValueInvalid, is.Tell()); - } - - template - void ParseTrue(InputStream& is, Handler& handler) { - CEREAL_RAPIDJSON_ASSERT(is.Peek() == 't'); - is.Take(); - - if (CEREAL_RAPIDJSON_LIKELY(Consume(is, 'r') && Consume(is, 'u') && Consume(is, 'e'))) { - if (CEREAL_RAPIDJSON_UNLIKELY(!handler.Bool(true))) - CEREAL_RAPIDJSON_PARSE_ERROR(kParseErrorTermination, is.Tell()); - } - else - CEREAL_RAPIDJSON_PARSE_ERROR(kParseErrorValueInvalid, is.Tell()); - } - - template - void ParseFalse(InputStream& is, Handler& handler) { - CEREAL_RAPIDJSON_ASSERT(is.Peek() == 'f'); - is.Take(); - - if (CEREAL_RAPIDJSON_LIKELY(Consume(is, 'a') && Consume(is, 'l') && Consume(is, 's') && Consume(is, 'e'))) { - if (CEREAL_RAPIDJSON_UNLIKELY(!handler.Bool(false))) - CEREAL_RAPIDJSON_PARSE_ERROR(kParseErrorTermination, is.Tell()); - } - else - CEREAL_RAPIDJSON_PARSE_ERROR(kParseErrorValueInvalid, is.Tell()); - } - - template - CEREAL_RAPIDJSON_FORCEINLINE static bool Consume(InputStream& is, typename InputStream::Ch expect) { - if (CEREAL_RAPIDJSON_LIKELY(is.Peek() == expect)) { - is.Take(); - return true; - } - else - return false; - } - - // Helper function to parse four hexadecimal digits in \uXXXX in ParseString(). - template - unsigned ParseHex4(InputStream& is, size_t escapeOffset) { - unsigned codepoint = 0; - for (int i = 0; i < 4; i++) { - Ch c = is.Peek(); - codepoint <<= 4; - codepoint += static_cast(c); - if (c >= '0' && c <= '9') - codepoint -= '0'; - else if (c >= 'A' && c <= 'F') - codepoint -= 'A' - 10; - else if (c >= 'a' && c <= 'f') - codepoint -= 'a' - 10; - else { - CEREAL_RAPIDJSON_PARSE_ERROR_NORETURN(kParseErrorStringUnicodeEscapeInvalidHex, escapeOffset); - CEREAL_RAPIDJSON_PARSE_ERROR_EARLY_RETURN(0); - } - is.Take(); - } - return codepoint; - } - - template - class StackStream { - public: - typedef CharType Ch; - - StackStream(internal::Stack& stack) : stack_(stack), length_(0) {} - CEREAL_RAPIDJSON_FORCEINLINE void Put(Ch c) { - *stack_.template Push() = c; - ++length_; - } - - CEREAL_RAPIDJSON_FORCEINLINE void* Push(SizeType count) { - length_ += count; - return stack_.template Push(count); - } - - size_t Length() const { return length_; } - - Ch* Pop() { - return stack_.template Pop(length_); - } - - private: - StackStream(const StackStream&); - StackStream& operator=(const StackStream&); - - internal::Stack& stack_; - SizeType length_; - }; - - // Parse string and generate String event. Different code paths for kParseInsituFlag. - template - void ParseString(InputStream& is, Handler& handler, bool isKey = false) { - internal::StreamLocalCopy copy(is); - InputStream& s(copy.s); - - CEREAL_RAPIDJSON_ASSERT(s.Peek() == '\"'); - s.Take(); // Skip '\"' - - bool success = false; - if (parseFlags & kParseInsituFlag) { - typename InputStream::Ch *head = s.PutBegin(); - ParseStringToStream(s, s); - CEREAL_RAPIDJSON_PARSE_ERROR_EARLY_RETURN_VOID; - size_t length = s.PutEnd(head) - 1; - CEREAL_RAPIDJSON_ASSERT(length <= 0xFFFFFFFF); - const typename TargetEncoding::Ch* const str = reinterpret_cast(head); - success = (isKey ? handler.Key(str, SizeType(length), false) : handler.String(str, SizeType(length), false)); - } - else { - StackStream stackStream(stack_); - ParseStringToStream(s, stackStream); - CEREAL_RAPIDJSON_PARSE_ERROR_EARLY_RETURN_VOID; - SizeType length = static_cast(stackStream.Length()) - 1; - const typename TargetEncoding::Ch* const str = stackStream.Pop(); - success = (isKey ? handler.Key(str, length, true) : handler.String(str, length, true)); - } - if (CEREAL_RAPIDJSON_UNLIKELY(!success)) - CEREAL_RAPIDJSON_PARSE_ERROR(kParseErrorTermination, s.Tell()); - } - - // Parse string to an output is - // This function handles the prefix/suffix double quotes, escaping, and optional encoding validation. - template - CEREAL_RAPIDJSON_FORCEINLINE void ParseStringToStream(InputStream& is, OutputStream& os) { -//!@cond CEREAL_RAPIDJSON_HIDDEN_FROM_DOXYGEN -#define Z16 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0 - static const char escape[256] = { - Z16, Z16, 0, 0,'\"', 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,'/', - Z16, Z16, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,'\\', 0, 0, 0, - 0, 0,'\b', 0, 0, 0,'\f', 0, 0, 0, 0, 0, 0, 0,'\n', 0, - 0, 0,'\r', 0,'\t', 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, - Z16, Z16, Z16, Z16, Z16, Z16, Z16, Z16 - }; -#undef Z16 -//!@endcond - - for (;;) { - // Scan and copy string before "\\\"" or < 0x20. This is an optional optimzation. - if (!(parseFlags & kParseValidateEncodingFlag)) - ScanCopyUnescapedString(is, os); - - Ch c = is.Peek(); - if (CEREAL_RAPIDJSON_UNLIKELY(c == '\\')) { // Escape - size_t escapeOffset = is.Tell(); // For invalid escaping, report the initial '\\' as error offset - is.Take(); - Ch e = is.Peek(); - if ((sizeof(Ch) == 1 || unsigned(e) < 256) && CEREAL_RAPIDJSON_LIKELY(escape[static_cast(e)])) { - is.Take(); - os.Put(static_cast(escape[static_cast(e)])); - } - else if (CEREAL_RAPIDJSON_LIKELY(e == 'u')) { // Unicode - is.Take(); - unsigned codepoint = ParseHex4(is, escapeOffset); - CEREAL_RAPIDJSON_PARSE_ERROR_EARLY_RETURN_VOID; - if (CEREAL_RAPIDJSON_UNLIKELY(codepoint >= 0xD800 && codepoint <= 0xDBFF)) { - // Handle UTF-16 surrogate pair - if (CEREAL_RAPIDJSON_UNLIKELY(!Consume(is, '\\') || !Consume(is, 'u'))) - CEREAL_RAPIDJSON_PARSE_ERROR(kParseErrorStringUnicodeSurrogateInvalid, escapeOffset); - unsigned codepoint2 = ParseHex4(is, escapeOffset); - CEREAL_RAPIDJSON_PARSE_ERROR_EARLY_RETURN_VOID; - if (CEREAL_RAPIDJSON_UNLIKELY(codepoint2 < 0xDC00 || codepoint2 > 0xDFFF)) - CEREAL_RAPIDJSON_PARSE_ERROR(kParseErrorStringUnicodeSurrogateInvalid, escapeOffset); - codepoint = (((codepoint - 0xD800) << 10) | (codepoint2 - 0xDC00)) + 0x10000; - } - TEncoding::Encode(os, codepoint); - } - else - CEREAL_RAPIDJSON_PARSE_ERROR(kParseErrorStringEscapeInvalid, escapeOffset); - } - else if (CEREAL_RAPIDJSON_UNLIKELY(c == '"')) { // Closing double quote - is.Take(); - os.Put('\0'); // null-terminate the string - return; - } - else if (CEREAL_RAPIDJSON_UNLIKELY(static_cast(c) < 0x20)) { // RFC 4627: unescaped = %x20-21 / %x23-5B / %x5D-10FFFF - if (c == '\0') - CEREAL_RAPIDJSON_PARSE_ERROR(kParseErrorStringMissQuotationMark, is.Tell()); - else - CEREAL_RAPIDJSON_PARSE_ERROR(kParseErrorStringInvalidEncoding, is.Tell()); - } - else { - size_t offset = is.Tell(); - if (CEREAL_RAPIDJSON_UNLIKELY((parseFlags & kParseValidateEncodingFlag ? - !Transcoder::Validate(is, os) : - !Transcoder::Transcode(is, os)))) - CEREAL_RAPIDJSON_PARSE_ERROR(kParseErrorStringInvalidEncoding, offset); - } - } - } - - template - static CEREAL_RAPIDJSON_FORCEINLINE void ScanCopyUnescapedString(InputStream&, OutputStream&) { - // Do nothing for generic version - } - -#if defined(CEREAL_RAPIDJSON_SSE2) || defined(CEREAL_RAPIDJSON_SSE42) - // StringStream -> StackStream - static CEREAL_RAPIDJSON_FORCEINLINE void ScanCopyUnescapedString(StringStream& is, StackStream& os) { - const char* p = is.src_; - - // Scan one by one until alignment (unaligned load may cross page boundary and cause crash) - const char* nextAligned = reinterpret_cast((reinterpret_cast(p) + 15) & static_cast(~15)); - while (p != nextAligned) - if (CEREAL_RAPIDJSON_UNLIKELY(*p == '\"') || CEREAL_RAPIDJSON_UNLIKELY(*p == '\\') || CEREAL_RAPIDJSON_UNLIKELY(static_cast(*p) < 0x20)) { - is.src_ = p; - return; - } - else - os.Put(*p++); - - // The rest of string using SIMD - static const char dquote[16] = { '\"', '\"', '\"', '\"', '\"', '\"', '\"', '\"', '\"', '\"', '\"', '\"', '\"', '\"', '\"', '\"' }; - static const char bslash[16] = { '\\', '\\', '\\', '\\', '\\', '\\', '\\', '\\', '\\', '\\', '\\', '\\', '\\', '\\', '\\', '\\' }; - static const char space[16] = { 0x1F, 0x1F, 0x1F, 0x1F, 0x1F, 0x1F, 0x1F, 0x1F, 0x1F, 0x1F, 0x1F, 0x1F, 0x1F, 0x1F, 0x1F, 0x1F }; - const __m128i dq = _mm_loadu_si128(reinterpret_cast(&dquote[0])); - const __m128i bs = _mm_loadu_si128(reinterpret_cast(&bslash[0])); - const __m128i sp = _mm_loadu_si128(reinterpret_cast(&space[0])); - - for (;; p += 16) { - const __m128i s = _mm_load_si128(reinterpret_cast(p)); - const __m128i t1 = _mm_cmpeq_epi8(s, dq); - const __m128i t2 = _mm_cmpeq_epi8(s, bs); - const __m128i t3 = _mm_cmpeq_epi8(_mm_max_epu8(s, sp), sp); // s < 0x20 <=> max(s, 0x1F) == 0x1F - const __m128i x = _mm_or_si128(_mm_or_si128(t1, t2), t3); - unsigned short r = static_cast(_mm_movemask_epi8(x)); - if (CEREAL_RAPIDJSON_UNLIKELY(r != 0)) { // some of characters is escaped - SizeType length; - #ifdef _MSC_VER // Find the index of first escaped - unsigned long offset; - _BitScanForward(&offset, r); - length = offset; - #else - length = static_cast(__builtin_ffs(r) - 1); - #endif - if (length != 0) { - char* q = reinterpret_cast(os.Push(length)); - for (size_t i = 0; i < length; i++) - q[i] = p[i]; - - p += length; - } - break; - } - _mm_storeu_si128(reinterpret_cast<__m128i *>(os.Push(16)), s); - } - - is.src_ = p; - } - - // InsituStringStream -> InsituStringStream - static CEREAL_RAPIDJSON_FORCEINLINE void ScanCopyUnescapedString(InsituStringStream& is, InsituStringStream& os) { - CEREAL_RAPIDJSON_ASSERT(&is == &os); - (void)os; - - if (is.src_ == is.dst_) { - SkipUnescapedString(is); - return; - } - - char* p = is.src_; - char *q = is.dst_; - - // Scan one by one until alignment (unaligned load may cross page boundary and cause crash) - const char* nextAligned = reinterpret_cast((reinterpret_cast(p) + 15) & static_cast(~15)); - while (p != nextAligned) - if (CEREAL_RAPIDJSON_UNLIKELY(*p == '\"') || CEREAL_RAPIDJSON_UNLIKELY(*p == '\\') || CEREAL_RAPIDJSON_UNLIKELY(static_cast(*p) < 0x20)) { - is.src_ = p; - is.dst_ = q; - return; - } - else - *q++ = *p++; - - // The rest of string using SIMD - static const char dquote[16] = { '\"', '\"', '\"', '\"', '\"', '\"', '\"', '\"', '\"', '\"', '\"', '\"', '\"', '\"', '\"', '\"' }; - static const char bslash[16] = { '\\', '\\', '\\', '\\', '\\', '\\', '\\', '\\', '\\', '\\', '\\', '\\', '\\', '\\', '\\', '\\' }; - static const char space[16] = { 0x1F, 0x1F, 0x1F, 0x1F, 0x1F, 0x1F, 0x1F, 0x1F, 0x1F, 0x1F, 0x1F, 0x1F, 0x1F, 0x1F, 0x1F, 0x1F }; - const __m128i dq = _mm_loadu_si128(reinterpret_cast(&dquote[0])); - const __m128i bs = _mm_loadu_si128(reinterpret_cast(&bslash[0])); - const __m128i sp = _mm_loadu_si128(reinterpret_cast(&space[0])); - - for (;; p += 16, q += 16) { - const __m128i s = _mm_load_si128(reinterpret_cast(p)); - const __m128i t1 = _mm_cmpeq_epi8(s, dq); - const __m128i t2 = _mm_cmpeq_epi8(s, bs); - const __m128i t3 = _mm_cmpeq_epi8(_mm_max_epu8(s, sp), sp); // s < 0x20 <=> max(s, 0x1F) == 0x1F - const __m128i x = _mm_or_si128(_mm_or_si128(t1, t2), t3); - unsigned short r = static_cast(_mm_movemask_epi8(x)); - if (CEREAL_RAPIDJSON_UNLIKELY(r != 0)) { // some of characters is escaped - size_t length; -#ifdef _MSC_VER // Find the index of first escaped - unsigned long offset; - _BitScanForward(&offset, r); - length = offset; -#else - length = static_cast(__builtin_ffs(r) - 1); -#endif - for (const char* pend = p + length; p != pend; ) - *q++ = *p++; - break; - } - _mm_storeu_si128(reinterpret_cast<__m128i *>(q), s); - } - - is.src_ = p; - is.dst_ = q; - } - - // When read/write pointers are the same for insitu stream, just skip unescaped characters - static CEREAL_RAPIDJSON_FORCEINLINE void SkipUnescapedString(InsituStringStream& is) { - CEREAL_RAPIDJSON_ASSERT(is.src_ == is.dst_); - char* p = is.src_; - - // Scan one by one until alignment (unaligned load may cross page boundary and cause crash) - const char* nextAligned = reinterpret_cast((reinterpret_cast(p) + 15) & static_cast(~15)); - for (; p != nextAligned; p++) - if (CEREAL_RAPIDJSON_UNLIKELY(*p == '\"') || CEREAL_RAPIDJSON_UNLIKELY(*p == '\\') || CEREAL_RAPIDJSON_UNLIKELY(static_cast(*p) < 0x20)) { - is.src_ = is.dst_ = p; - return; - } - - // The rest of string using SIMD - static const char dquote[16] = { '\"', '\"', '\"', '\"', '\"', '\"', '\"', '\"', '\"', '\"', '\"', '\"', '\"', '\"', '\"', '\"' }; - static const char bslash[16] = { '\\', '\\', '\\', '\\', '\\', '\\', '\\', '\\', '\\', '\\', '\\', '\\', '\\', '\\', '\\', '\\' }; - static const char space[16] = { 0x1F, 0x1F, 0x1F, 0x1F, 0x1F, 0x1F, 0x1F, 0x1F, 0x1F, 0x1F, 0x1F, 0x1F, 0x1F, 0x1F, 0x1F, 0x1F }; - const __m128i dq = _mm_loadu_si128(reinterpret_cast(&dquote[0])); - const __m128i bs = _mm_loadu_si128(reinterpret_cast(&bslash[0])); - const __m128i sp = _mm_loadu_si128(reinterpret_cast(&space[0])); - - for (;; p += 16) { - const __m128i s = _mm_load_si128(reinterpret_cast(p)); - const __m128i t1 = _mm_cmpeq_epi8(s, dq); - const __m128i t2 = _mm_cmpeq_epi8(s, bs); - const __m128i t3 = _mm_cmpeq_epi8(_mm_max_epu8(s, sp), sp); // s < 0x20 <=> max(s, 0x1F) == 0x1F - const __m128i x = _mm_or_si128(_mm_or_si128(t1, t2), t3); - unsigned short r = static_cast(_mm_movemask_epi8(x)); - if (CEREAL_RAPIDJSON_UNLIKELY(r != 0)) { // some of characters is escaped - size_t length; -#ifdef _MSC_VER // Find the index of first escaped - unsigned long offset; - _BitScanForward(&offset, r); - length = offset; -#else - length = static_cast(__builtin_ffs(r) - 1); -#endif - p += length; - break; - } - } - - is.src_ = is.dst_ = p; - } -#elif defined(CEREAL_RAPIDJSON_NEON) - // StringStream -> StackStream - static CEREAL_RAPIDJSON_FORCEINLINE void ScanCopyUnescapedString(StringStream& is, StackStream& os) { - const char* p = is.src_; - - // Scan one by one until alignment (unaligned load may cross page boundary and cause crash) - const char* nextAligned = reinterpret_cast((reinterpret_cast(p) + 15) & static_cast(~15)); - while (p != nextAligned) - if (CEREAL_RAPIDJSON_UNLIKELY(*p == '\"') || CEREAL_RAPIDJSON_UNLIKELY(*p == '\\') || CEREAL_RAPIDJSON_UNLIKELY(static_cast(*p) < 0x20)) { - is.src_ = p; - return; - } - else - os.Put(*p++); - - // The rest of string using SIMD - const uint8x16_t s0 = vmovq_n_u8('"'); - const uint8x16_t s1 = vmovq_n_u8('\\'); - const uint8x16_t s2 = vmovq_n_u8('\b'); - const uint8x16_t s3 = vmovq_n_u8(32); - - for (;; p += 16) { - const uint8x16_t s = vld1q_u8(reinterpret_cast(p)); - uint8x16_t x = vceqq_u8(s, s0); - x = vorrq_u8(x, vceqq_u8(s, s1)); - x = vorrq_u8(x, vceqq_u8(s, s2)); - x = vorrq_u8(x, vcltq_u8(s, s3)); - - x = vrev64q_u8(x); // Rev in 64 - uint64_t low = vgetq_lane_u64(reinterpret_cast(x), 0); // extract - uint64_t high = vgetq_lane_u64(reinterpret_cast(x), 1); // extract - - SizeType length = 0; - bool escaped = false; - if (low == 0) { - if (high != 0) { - unsigned lz = (unsigned)__builtin_clzll(high);; - length = 8 + (lz >> 3); - escaped = true; - } - } else { - unsigned lz = (unsigned)__builtin_clzll(low);; - length = lz >> 3; - escaped = true; - } - if (CEREAL_RAPIDJSON_UNLIKELY(escaped)) { // some of characters is escaped - if (length != 0) { - char* q = reinterpret_cast(os.Push(length)); - for (size_t i = 0; i < length; i++) - q[i] = p[i]; - - p += length; - } - break; - } - vst1q_u8(reinterpret_cast(os.Push(16)), s); - } - - is.src_ = p; - } - - // InsituStringStream -> InsituStringStream - static CEREAL_RAPIDJSON_FORCEINLINE void ScanCopyUnescapedString(InsituStringStream& is, InsituStringStream& os) { - CEREAL_RAPIDJSON_ASSERT(&is == &os); - (void)os; - - if (is.src_ == is.dst_) { - SkipUnescapedString(is); - return; - } - - char* p = is.src_; - char *q = is.dst_; - - // Scan one by one until alignment (unaligned load may cross page boundary and cause crash) - const char* nextAligned = reinterpret_cast((reinterpret_cast(p) + 15) & static_cast(~15)); - while (p != nextAligned) - if (CEREAL_RAPIDJSON_UNLIKELY(*p == '\"') || CEREAL_RAPIDJSON_UNLIKELY(*p == '\\') || CEREAL_RAPIDJSON_UNLIKELY(static_cast(*p) < 0x20)) { - is.src_ = p; - is.dst_ = q; - return; - } - else - *q++ = *p++; - - // The rest of string using SIMD - const uint8x16_t s0 = vmovq_n_u8('"'); - const uint8x16_t s1 = vmovq_n_u8('\\'); - const uint8x16_t s2 = vmovq_n_u8('\b'); - const uint8x16_t s3 = vmovq_n_u8(32); - - for (;; p += 16, q += 16) { - const uint8x16_t s = vld1q_u8(reinterpret_cast(p)); - uint8x16_t x = vceqq_u8(s, s0); - x = vorrq_u8(x, vceqq_u8(s, s1)); - x = vorrq_u8(x, vceqq_u8(s, s2)); - x = vorrq_u8(x, vcltq_u8(s, s3)); - - x = vrev64q_u8(x); // Rev in 64 - uint64_t low = vgetq_lane_u64(reinterpret_cast(x), 0); // extract - uint64_t high = vgetq_lane_u64(reinterpret_cast(x), 1); // extract - - SizeType length = 0; - bool escaped = false; - if (low == 0) { - if (high != 0) { - unsigned lz = (unsigned)__builtin_clzll(high); - length = 8 + (lz >> 3); - escaped = true; - } - } else { - unsigned lz = (unsigned)__builtin_clzll(low); - length = lz >> 3; - escaped = true; - } - if (CEREAL_RAPIDJSON_UNLIKELY(escaped)) { // some of characters is escaped - for (const char* pend = p + length; p != pend; ) { - *q++ = *p++; - } - break; - } - vst1q_u8(reinterpret_cast(q), s); - } - - is.src_ = p; - is.dst_ = q; - } - - // When read/write pointers are the same for insitu stream, just skip unescaped characters - static CEREAL_RAPIDJSON_FORCEINLINE void SkipUnescapedString(InsituStringStream& is) { - CEREAL_RAPIDJSON_ASSERT(is.src_ == is.dst_); - char* p = is.src_; - - // Scan one by one until alignment (unaligned load may cross page boundary and cause crash) - const char* nextAligned = reinterpret_cast((reinterpret_cast(p) + 15) & static_cast(~15)); - for (; p != nextAligned; p++) - if (CEREAL_RAPIDJSON_UNLIKELY(*p == '\"') || CEREAL_RAPIDJSON_UNLIKELY(*p == '\\') || CEREAL_RAPIDJSON_UNLIKELY(static_cast(*p) < 0x20)) { - is.src_ = is.dst_ = p; - return; - } - - // The rest of string using SIMD - const uint8x16_t s0 = vmovq_n_u8('"'); - const uint8x16_t s1 = vmovq_n_u8('\\'); - const uint8x16_t s2 = vmovq_n_u8('\b'); - const uint8x16_t s3 = vmovq_n_u8(32); - - for (;; p += 16) { - const uint8x16_t s = vld1q_u8(reinterpret_cast(p)); - uint8x16_t x = vceqq_u8(s, s0); - x = vorrq_u8(x, vceqq_u8(s, s1)); - x = vorrq_u8(x, vceqq_u8(s, s2)); - x = vorrq_u8(x, vcltq_u8(s, s3)); - - x = vrev64q_u8(x); // Rev in 64 - uint64_t low = vgetq_lane_u64(reinterpret_cast(x), 0); // extract - uint64_t high = vgetq_lane_u64(reinterpret_cast(x), 1); // extract - - if (low == 0) { - if (high != 0) { - int lz = __builtin_clzll(high); - p += 8 + (lz >> 3); - break; - } - } else { - int lz = __builtin_clzll(low); - p += lz >> 3; - break; - } - } - - is.src_ = is.dst_ = p; - } -#endif // CEREAL_RAPIDJSON_NEON - - template - class NumberStream; - - template - class NumberStream { - public: - typedef typename InputStream::Ch Ch; - - NumberStream(GenericReader& reader, InputStream& s) : is(s) { (void)reader; } - - CEREAL_RAPIDJSON_FORCEINLINE Ch Peek() const { return is.Peek(); } - CEREAL_RAPIDJSON_FORCEINLINE Ch TakePush() { return is.Take(); } - CEREAL_RAPIDJSON_FORCEINLINE Ch Take() { return is.Take(); } - CEREAL_RAPIDJSON_FORCEINLINE void Push(char) {} - - size_t Tell() { return is.Tell(); } - size_t Length() { return 0; } - const char* Pop() { return 0; } - - protected: - NumberStream& operator=(const NumberStream&); - - InputStream& is; - }; - - template - class NumberStream : public NumberStream { - typedef NumberStream Base; - public: - NumberStream(GenericReader& reader, InputStream& s) : Base(reader, s), stackStream(reader.stack_) {} - - CEREAL_RAPIDJSON_FORCEINLINE Ch TakePush() { - stackStream.Put(static_cast(Base::is.Peek())); - return Base::is.Take(); - } - - CEREAL_RAPIDJSON_FORCEINLINE void Push(char c) { - stackStream.Put(c); - } - - size_t Length() { return stackStream.Length(); } - - const char* Pop() { - stackStream.Put('\0'); - return stackStream.Pop(); - } - - private: - StackStream stackStream; - }; - - template - class NumberStream : public NumberStream { - typedef NumberStream Base; - public: - NumberStream(GenericReader& reader, InputStream& is) : Base(reader, is) {} - - CEREAL_RAPIDJSON_FORCEINLINE Ch Take() { return Base::TakePush(); } - }; - - template - void ParseNumber(InputStream& is, Handler& handler) { - internal::StreamLocalCopy copy(is); - NumberStream s(*this, copy.s); - - size_t startOffset = s.Tell(); - double d = 0.0; - bool useNanOrInf = false; - - // Parse minus - bool minus = Consume(s, '-'); - - // Parse int: zero / ( digit1-9 *DIGIT ) - unsigned i = 0; - uint64_t i64 = 0; - bool use64bit = false; - int significandDigit = 0; - if (CEREAL_RAPIDJSON_UNLIKELY(s.Peek() == '0')) { - i = 0; - s.TakePush(); - } - else if (CEREAL_RAPIDJSON_LIKELY(s.Peek() >= '1' && s.Peek() <= '9')) { - i = static_cast(s.TakePush() - '0'); - - if (minus) - while (CEREAL_RAPIDJSON_LIKELY(s.Peek() >= '0' && s.Peek() <= '9')) { - if (CEREAL_RAPIDJSON_UNLIKELY(i >= 214748364)) { // 2^31 = 2147483648 - if (CEREAL_RAPIDJSON_LIKELY(i != 214748364 || s.Peek() > '8')) { - i64 = i; - use64bit = true; - break; - } - } - i = i * 10 + static_cast(s.TakePush() - '0'); - significandDigit++; - } - else - while (CEREAL_RAPIDJSON_LIKELY(s.Peek() >= '0' && s.Peek() <= '9')) { - if (CEREAL_RAPIDJSON_UNLIKELY(i >= 429496729)) { // 2^32 - 1 = 4294967295 - if (CEREAL_RAPIDJSON_LIKELY(i != 429496729 || s.Peek() > '5')) { - i64 = i; - use64bit = true; - break; - } - } - i = i * 10 + static_cast(s.TakePush() - '0'); - significandDigit++; - } - } - // Parse NaN or Infinity here - else if ((parseFlags & kParseNanAndInfFlag) && CEREAL_RAPIDJSON_LIKELY((s.Peek() == 'I' || s.Peek() == 'N'))) { - if (Consume(s, 'N')) { - if (Consume(s, 'a') && Consume(s, 'N')) { - d = std::numeric_limits::quiet_NaN(); - useNanOrInf = true; - } - } - else if (CEREAL_RAPIDJSON_LIKELY(Consume(s, 'I'))) { - if (Consume(s, 'n') && Consume(s, 'f')) { - d = (minus ? -std::numeric_limits::infinity() : std::numeric_limits::infinity()); - useNanOrInf = true; - - if (CEREAL_RAPIDJSON_UNLIKELY(s.Peek() == 'i' && !(Consume(s, 'i') && Consume(s, 'n') - && Consume(s, 'i') && Consume(s, 't') && Consume(s, 'y')))) { - CEREAL_RAPIDJSON_PARSE_ERROR(kParseErrorValueInvalid, s.Tell()); - } - } - } - - if (CEREAL_RAPIDJSON_UNLIKELY(!useNanOrInf)) { - CEREAL_RAPIDJSON_PARSE_ERROR(kParseErrorValueInvalid, s.Tell()); - } - } - else - CEREAL_RAPIDJSON_PARSE_ERROR(kParseErrorValueInvalid, s.Tell()); - - // Parse 64bit int - bool useDouble = false; - if (use64bit) { - if (minus) - while (CEREAL_RAPIDJSON_LIKELY(s.Peek() >= '0' && s.Peek() <= '9')) { - if (CEREAL_RAPIDJSON_UNLIKELY(i64 >= CEREAL_RAPIDJSON_UINT64_C2(0x0CCCCCCC, 0xCCCCCCCC))) // 2^63 = 9223372036854775808 - if (CEREAL_RAPIDJSON_LIKELY(i64 != CEREAL_RAPIDJSON_UINT64_C2(0x0CCCCCCC, 0xCCCCCCCC) || s.Peek() > '8')) { - d = static_cast(i64); - useDouble = true; - break; - } - i64 = i64 * 10 + static_cast(s.TakePush() - '0'); - significandDigit++; - } - else - while (CEREAL_RAPIDJSON_LIKELY(s.Peek() >= '0' && s.Peek() <= '9')) { - if (CEREAL_RAPIDJSON_UNLIKELY(i64 >= CEREAL_RAPIDJSON_UINT64_C2(0x19999999, 0x99999999))) // 2^64 - 1 = 18446744073709551615 - if (CEREAL_RAPIDJSON_LIKELY(i64 != CEREAL_RAPIDJSON_UINT64_C2(0x19999999, 0x99999999) || s.Peek() > '5')) { - d = static_cast(i64); - useDouble = true; - break; - } - i64 = i64 * 10 + static_cast(s.TakePush() - '0'); - significandDigit++; - } - } - - // Force double for big integer - if (useDouble) { - while (CEREAL_RAPIDJSON_LIKELY(s.Peek() >= '0' && s.Peek() <= '9')) { - d = d * 10 + (s.TakePush() - '0'); - } - } - - // Parse frac = decimal-point 1*DIGIT - int expFrac = 0; - size_t decimalPosition; - if (Consume(s, '.')) { - decimalPosition = s.Length(); - - if (CEREAL_RAPIDJSON_UNLIKELY(!(s.Peek() >= '0' && s.Peek() <= '9'))) - CEREAL_RAPIDJSON_PARSE_ERROR(kParseErrorNumberMissFraction, s.Tell()); - - if (!useDouble) { -#if CEREAL_RAPIDJSON_64BIT - // Use i64 to store significand in 64-bit architecture - if (!use64bit) - i64 = i; - - while (CEREAL_RAPIDJSON_LIKELY(s.Peek() >= '0' && s.Peek() <= '9')) { - if (i64 > CEREAL_RAPIDJSON_UINT64_C2(0x1FFFFF, 0xFFFFFFFF)) // 2^53 - 1 for fast path - break; - else { - i64 = i64 * 10 + static_cast(s.TakePush() - '0'); - --expFrac; - if (i64 != 0) - significandDigit++; - } - } - - d = static_cast(i64); -#else - // Use double to store significand in 32-bit architecture - d = static_cast(use64bit ? i64 : i); -#endif - useDouble = true; - } - - while (CEREAL_RAPIDJSON_LIKELY(s.Peek() >= '0' && s.Peek() <= '9')) { - if (significandDigit < 17) { - d = d * 10.0 + (s.TakePush() - '0'); - --expFrac; - if (CEREAL_RAPIDJSON_LIKELY(d > 0.0)) - significandDigit++; - } - else - s.TakePush(); - } - } - else - decimalPosition = s.Length(); // decimal position at the end of integer. - - // Parse exp = e [ minus / plus ] 1*DIGIT - int exp = 0; - if (Consume(s, 'e') || Consume(s, 'E')) { - if (!useDouble) { - d = static_cast(use64bit ? i64 : i); - useDouble = true; - } - - bool expMinus = false; - if (Consume(s, '+')) - ; - else if (Consume(s, '-')) - expMinus = true; - - if (CEREAL_RAPIDJSON_LIKELY(s.Peek() >= '0' && s.Peek() <= '9')) { - exp = static_cast(s.Take() - '0'); - if (expMinus) { - // (exp + expFrac) must not underflow int => we're detecting when -exp gets - // dangerously close to INT_MIN (a pessimistic next digit 9 would push it into - // underflow territory): - // - // -(exp * 10 + 9) + expFrac >= INT_MIN - // <=> exp <= (expFrac - INT_MIN - 9) / 10 - CEREAL_RAPIDJSON_ASSERT(expFrac <= 0); - int maxExp = (expFrac + 2147483639) / 10; - - while (CEREAL_RAPIDJSON_LIKELY(s.Peek() >= '0' && s.Peek() <= '9')) { - exp = exp * 10 + static_cast(s.Take() - '0'); - if (CEREAL_RAPIDJSON_UNLIKELY(exp > maxExp)) { - while (CEREAL_RAPIDJSON_UNLIKELY(s.Peek() >= '0' && s.Peek() <= '9')) // Consume the rest of exponent - s.Take(); - } - } - } - else { // positive exp - int maxExp = 308 - expFrac; - while (CEREAL_RAPIDJSON_LIKELY(s.Peek() >= '0' && s.Peek() <= '9')) { - exp = exp * 10 + static_cast(s.Take() - '0'); - if (CEREAL_RAPIDJSON_UNLIKELY(exp > maxExp)) - CEREAL_RAPIDJSON_PARSE_ERROR(kParseErrorNumberTooBig, startOffset); - } - } - } - else - CEREAL_RAPIDJSON_PARSE_ERROR(kParseErrorNumberMissExponent, s.Tell()); - - if (expMinus) - exp = -exp; - } - - // Finish parsing, call event according to the type of number. - bool cont = true; - - if (parseFlags & kParseNumbersAsStringsFlag) { - if (parseFlags & kParseInsituFlag) { - s.Pop(); // Pop stack no matter if it will be used or not. - typename InputStream::Ch* head = is.PutBegin(); - const size_t length = s.Tell() - startOffset; - CEREAL_RAPIDJSON_ASSERT(length <= 0xFFFFFFFF); - // unable to insert the \0 character here, it will erase the comma after this number - const typename TargetEncoding::Ch* const str = reinterpret_cast(head); - cont = handler.RawNumber(str, SizeType(length), false); - } - else { - SizeType numCharsToCopy = static_cast(s.Length()); - StringStream srcStream(s.Pop()); - StackStream dstStream(stack_); - while (numCharsToCopy--) { - Transcoder, TargetEncoding>::Transcode(srcStream, dstStream); - } - dstStream.Put('\0'); - const typename TargetEncoding::Ch* str = dstStream.Pop(); - const SizeType length = static_cast(dstStream.Length()) - 1; - cont = handler.RawNumber(str, SizeType(length), true); - } - } - else { - size_t length = s.Length(); - const char* decimal = s.Pop(); // Pop stack no matter if it will be used or not. - - if (useDouble) { - int p = exp + expFrac; - if (parseFlags & kParseFullPrecisionFlag) - d = internal::StrtodFullPrecision(d, p, decimal, length, decimalPosition, exp); - else - d = internal::StrtodNormalPrecision(d, p); - - // Use > max, instead of == inf, to fix bogus warning -Wfloat-equal - if (d > (std::numeric_limits::max)()) { - // Overflow - // TODO: internal::StrtodX should report overflow (or underflow) - CEREAL_RAPIDJSON_PARSE_ERROR(kParseErrorNumberTooBig, startOffset); - } - - cont = handler.Double(minus ? -d : d); - } - else if (useNanOrInf) { - cont = handler.Double(d); - } - else { - if (use64bit) { - if (minus) - cont = handler.Int64(static_cast(~i64 + 1)); - else - cont = handler.Uint64(i64); - } - else { - if (minus) - cont = handler.Int(static_cast(~i + 1)); - else - cont = handler.Uint(i); - } - } - } - if (CEREAL_RAPIDJSON_UNLIKELY(!cont)) - CEREAL_RAPIDJSON_PARSE_ERROR(kParseErrorTermination, startOffset); - } - - // Parse any JSON value - template - void ParseValue(InputStream& is, Handler& handler) { - switch (is.Peek()) { - case 'n': ParseNull (is, handler); break; - case 't': ParseTrue (is, handler); break; - case 'f': ParseFalse (is, handler); break; - case '"': ParseString(is, handler); break; - case '{': ParseObject(is, handler); break; - case '[': ParseArray (is, handler); break; - default : - ParseNumber(is, handler); - break; - - } - } - - // Iterative Parsing - - // States - enum IterativeParsingState { - IterativeParsingFinishState = 0, // sink states at top - IterativeParsingErrorState, // sink states at top - IterativeParsingStartState, - - // Object states - IterativeParsingObjectInitialState, - IterativeParsingMemberKeyState, - IterativeParsingMemberValueState, - IterativeParsingObjectFinishState, - - // Array states - IterativeParsingArrayInitialState, - IterativeParsingElementState, - IterativeParsingArrayFinishState, - - // Single value state - IterativeParsingValueState, - - // Delimiter states (at bottom) - IterativeParsingElementDelimiterState, - IterativeParsingMemberDelimiterState, - IterativeParsingKeyValueDelimiterState, - - cIterativeParsingStateCount - }; - - // Tokens - enum Token { - LeftBracketToken = 0, - RightBracketToken, - - LeftCurlyBracketToken, - RightCurlyBracketToken, - - CommaToken, - ColonToken, - - StringToken, - FalseToken, - TrueToken, - NullToken, - NumberToken, - - kTokenCount - }; - - CEREAL_RAPIDJSON_FORCEINLINE Token Tokenize(Ch c) const { - -//!@cond CEREAL_RAPIDJSON_HIDDEN_FROM_DOXYGEN -#define N NumberToken -#define N16 N,N,N,N,N,N,N,N,N,N,N,N,N,N,N,N - // Maps from ASCII to Token - static const unsigned char tokenMap[256] = { - N16, // 00~0F - N16, // 10~1F - N, N, StringToken, N, N, N, N, N, N, N, N, N, CommaToken, N, N, N, // 20~2F - N, N, N, N, N, N, N, N, N, N, ColonToken, N, N, N, N, N, // 30~3F - N16, // 40~4F - N, N, N, N, N, N, N, N, N, N, N, LeftBracketToken, N, RightBracketToken, N, N, // 50~5F - N, N, N, N, N, N, FalseToken, N, N, N, N, N, N, N, NullToken, N, // 60~6F - N, N, N, N, TrueToken, N, N, N, N, N, N, LeftCurlyBracketToken, N, RightCurlyBracketToken, N, N, // 70~7F - N16, N16, N16, N16, N16, N16, N16, N16 // 80~FF - }; -#undef N -#undef N16 -//!@endcond - - if (sizeof(Ch) == 1 || static_cast(c) < 256) - return static_cast(tokenMap[static_cast(c)]); - else - return NumberToken; - } - - CEREAL_RAPIDJSON_FORCEINLINE IterativeParsingState Predict(IterativeParsingState state, Token token) const { - // current state x one lookahead token -> new state - static const char G[cIterativeParsingStateCount][kTokenCount] = { - // Finish(sink state) - { - IterativeParsingErrorState, IterativeParsingErrorState, IterativeParsingErrorState, IterativeParsingErrorState, IterativeParsingErrorState, - IterativeParsingErrorState, IterativeParsingErrorState, IterativeParsingErrorState, IterativeParsingErrorState, IterativeParsingErrorState, - IterativeParsingErrorState - }, - // Error(sink state) - { - IterativeParsingErrorState, IterativeParsingErrorState, IterativeParsingErrorState, IterativeParsingErrorState, IterativeParsingErrorState, - IterativeParsingErrorState, IterativeParsingErrorState, IterativeParsingErrorState, IterativeParsingErrorState, IterativeParsingErrorState, - IterativeParsingErrorState - }, - // Start - { - IterativeParsingArrayInitialState, // Left bracket - IterativeParsingErrorState, // Right bracket - IterativeParsingObjectInitialState, // Left curly bracket - IterativeParsingErrorState, // Right curly bracket - IterativeParsingErrorState, // Comma - IterativeParsingErrorState, // Colon - IterativeParsingValueState, // String - IterativeParsingValueState, // False - IterativeParsingValueState, // True - IterativeParsingValueState, // Null - IterativeParsingValueState // Number - }, - // ObjectInitial - { - IterativeParsingErrorState, // Left bracket - IterativeParsingErrorState, // Right bracket - IterativeParsingErrorState, // Left curly bracket - IterativeParsingObjectFinishState, // Right curly bracket - IterativeParsingErrorState, // Comma - IterativeParsingErrorState, // Colon - IterativeParsingMemberKeyState, // String - IterativeParsingErrorState, // False - IterativeParsingErrorState, // True - IterativeParsingErrorState, // Null - IterativeParsingErrorState // Number - }, - // MemberKey - { - IterativeParsingErrorState, // Left bracket - IterativeParsingErrorState, // Right bracket - IterativeParsingErrorState, // Left curly bracket - IterativeParsingErrorState, // Right curly bracket - IterativeParsingErrorState, // Comma - IterativeParsingKeyValueDelimiterState, // Colon - IterativeParsingErrorState, // String - IterativeParsingErrorState, // False - IterativeParsingErrorState, // True - IterativeParsingErrorState, // Null - IterativeParsingErrorState // Number - }, - // MemberValue - { - IterativeParsingErrorState, // Left bracket - IterativeParsingErrorState, // Right bracket - IterativeParsingErrorState, // Left curly bracket - IterativeParsingObjectFinishState, // Right curly bracket - IterativeParsingMemberDelimiterState, // Comma - IterativeParsingErrorState, // Colon - IterativeParsingErrorState, // String - IterativeParsingErrorState, // False - IterativeParsingErrorState, // True - IterativeParsingErrorState, // Null - IterativeParsingErrorState // Number - }, - // ObjectFinish(sink state) - { - IterativeParsingErrorState, IterativeParsingErrorState, IterativeParsingErrorState, IterativeParsingErrorState, IterativeParsingErrorState, - IterativeParsingErrorState, IterativeParsingErrorState, IterativeParsingErrorState, IterativeParsingErrorState, IterativeParsingErrorState, - IterativeParsingErrorState - }, - // ArrayInitial - { - IterativeParsingArrayInitialState, // Left bracket(push Element state) - IterativeParsingArrayFinishState, // Right bracket - IterativeParsingObjectInitialState, // Left curly bracket(push Element state) - IterativeParsingErrorState, // Right curly bracket - IterativeParsingErrorState, // Comma - IterativeParsingErrorState, // Colon - IterativeParsingElementState, // String - IterativeParsingElementState, // False - IterativeParsingElementState, // True - IterativeParsingElementState, // Null - IterativeParsingElementState // Number - }, - // Element - { - IterativeParsingErrorState, // Left bracket - IterativeParsingArrayFinishState, // Right bracket - IterativeParsingErrorState, // Left curly bracket - IterativeParsingErrorState, // Right curly bracket - IterativeParsingElementDelimiterState, // Comma - IterativeParsingErrorState, // Colon - IterativeParsingErrorState, // String - IterativeParsingErrorState, // False - IterativeParsingErrorState, // True - IterativeParsingErrorState, // Null - IterativeParsingErrorState // Number - }, - // ArrayFinish(sink state) - { - IterativeParsingErrorState, IterativeParsingErrorState, IterativeParsingErrorState, IterativeParsingErrorState, IterativeParsingErrorState, - IterativeParsingErrorState, IterativeParsingErrorState, IterativeParsingErrorState, IterativeParsingErrorState, IterativeParsingErrorState, - IterativeParsingErrorState - }, - // Single Value (sink state) - { - IterativeParsingErrorState, IterativeParsingErrorState, IterativeParsingErrorState, IterativeParsingErrorState, IterativeParsingErrorState, - IterativeParsingErrorState, IterativeParsingErrorState, IterativeParsingErrorState, IterativeParsingErrorState, IterativeParsingErrorState, - IterativeParsingErrorState - }, - // ElementDelimiter - { - IterativeParsingArrayInitialState, // Left bracket(push Element state) - IterativeParsingArrayFinishState, // Right bracket - IterativeParsingObjectInitialState, // Left curly bracket(push Element state) - IterativeParsingErrorState, // Right curly bracket - IterativeParsingErrorState, // Comma - IterativeParsingErrorState, // Colon - IterativeParsingElementState, // String - IterativeParsingElementState, // False - IterativeParsingElementState, // True - IterativeParsingElementState, // Null - IterativeParsingElementState // Number - }, - // MemberDelimiter - { - IterativeParsingErrorState, // Left bracket - IterativeParsingErrorState, // Right bracket - IterativeParsingErrorState, // Left curly bracket - IterativeParsingObjectFinishState, // Right curly bracket - IterativeParsingErrorState, // Comma - IterativeParsingErrorState, // Colon - IterativeParsingMemberKeyState, // String - IterativeParsingErrorState, // False - IterativeParsingErrorState, // True - IterativeParsingErrorState, // Null - IterativeParsingErrorState // Number - }, - // KeyValueDelimiter - { - IterativeParsingArrayInitialState, // Left bracket(push MemberValue state) - IterativeParsingErrorState, // Right bracket - IterativeParsingObjectInitialState, // Left curly bracket(push MemberValue state) - IterativeParsingErrorState, // Right curly bracket - IterativeParsingErrorState, // Comma - IterativeParsingErrorState, // Colon - IterativeParsingMemberValueState, // String - IterativeParsingMemberValueState, // False - IterativeParsingMemberValueState, // True - IterativeParsingMemberValueState, // Null - IterativeParsingMemberValueState // Number - }, - }; // End of G - - return static_cast(G[state][token]); - } - - // Make an advance in the token stream and state based on the candidate destination state which was returned by Transit(). - // May return a new state on state pop. - template - CEREAL_RAPIDJSON_FORCEINLINE IterativeParsingState Transit(IterativeParsingState src, Token token, IterativeParsingState dst, InputStream& is, Handler& handler) { - (void)token; - - switch (dst) { - case IterativeParsingErrorState: - return dst; - - case IterativeParsingObjectInitialState: - case IterativeParsingArrayInitialState: - { - // Push the state(Element or MemeberValue) if we are nested in another array or value of member. - // In this way we can get the correct state on ObjectFinish or ArrayFinish by frame pop. - IterativeParsingState n = src; - if (src == IterativeParsingArrayInitialState || src == IterativeParsingElementDelimiterState) - n = IterativeParsingElementState; - else if (src == IterativeParsingKeyValueDelimiterState) - n = IterativeParsingMemberValueState; - // Push current state. - *stack_.template Push(1) = n; - // Initialize and push the member/element count. - *stack_.template Push(1) = 0; - // Call handler - bool hr = (dst == IterativeParsingObjectInitialState) ? handler.StartObject() : handler.StartArray(); - // On handler short circuits the parsing. - if (!hr) { - CEREAL_RAPIDJSON_PARSE_ERROR_NORETURN(kParseErrorTermination, is.Tell()); - return IterativeParsingErrorState; - } - else { - is.Take(); - return dst; - } - } - - case IterativeParsingMemberKeyState: - ParseString(is, handler, true); - if (HasParseError()) - return IterativeParsingErrorState; - else - return dst; - - case IterativeParsingKeyValueDelimiterState: - CEREAL_RAPIDJSON_ASSERT(token == ColonToken); - is.Take(); - return dst; - - case IterativeParsingMemberValueState: - // Must be non-compound value. Or it would be ObjectInitial or ArrayInitial state. - ParseValue(is, handler); - if (HasParseError()) { - return IterativeParsingErrorState; - } - return dst; - - case IterativeParsingElementState: - // Must be non-compound value. Or it would be ObjectInitial or ArrayInitial state. - ParseValue(is, handler); - if (HasParseError()) { - return IterativeParsingErrorState; - } - return dst; - - case IterativeParsingMemberDelimiterState: - case IterativeParsingElementDelimiterState: - is.Take(); - // Update member/element count. - *stack_.template Top() = *stack_.template Top() + 1; - return dst; - - case IterativeParsingObjectFinishState: - { - // Transit from delimiter is only allowed when trailing commas are enabled - if (!(parseFlags & kParseTrailingCommasFlag) && src == IterativeParsingMemberDelimiterState) { - CEREAL_RAPIDJSON_PARSE_ERROR_NORETURN(kParseErrorObjectMissName, is.Tell()); - return IterativeParsingErrorState; - } - // Get member count. - SizeType c = *stack_.template Pop(1); - // If the object is not empty, count the last member. - if (src == IterativeParsingMemberValueState) - ++c; - // Restore the state. - IterativeParsingState n = static_cast(*stack_.template Pop(1)); - // Transit to Finish state if this is the topmost scope. - if (n == IterativeParsingStartState) - n = IterativeParsingFinishState; - // Call handler - bool hr = handler.EndObject(c); - // On handler short circuits the parsing. - if (!hr) { - CEREAL_RAPIDJSON_PARSE_ERROR_NORETURN(kParseErrorTermination, is.Tell()); - return IterativeParsingErrorState; - } - else { - is.Take(); - return n; - } - } - - case IterativeParsingArrayFinishState: - { - // Transit from delimiter is only allowed when trailing commas are enabled - if (!(parseFlags & kParseTrailingCommasFlag) && src == IterativeParsingElementDelimiterState) { - CEREAL_RAPIDJSON_PARSE_ERROR_NORETURN(kParseErrorValueInvalid, is.Tell()); - return IterativeParsingErrorState; - } - // Get element count. - SizeType c = *stack_.template Pop(1); - // If the array is not empty, count the last element. - if (src == IterativeParsingElementState) - ++c; - // Restore the state. - IterativeParsingState n = static_cast(*stack_.template Pop(1)); - // Transit to Finish state if this is the topmost scope. - if (n == IterativeParsingStartState) - n = IterativeParsingFinishState; - // Call handler - bool hr = handler.EndArray(c); - // On handler short circuits the parsing. - if (!hr) { - CEREAL_RAPIDJSON_PARSE_ERROR_NORETURN(kParseErrorTermination, is.Tell()); - return IterativeParsingErrorState; - } - else { - is.Take(); - return n; - } - } - - default: - // This branch is for IterativeParsingValueState actually. - // Use `default:` rather than - // `case IterativeParsingValueState:` is for code coverage. - - // The IterativeParsingStartState is not enumerated in this switch-case. - // It is impossible for that case. And it can be caught by following assertion. - - // The IterativeParsingFinishState is not enumerated in this switch-case either. - // It is a "derivative" state which cannot triggered from Predict() directly. - // Therefore it cannot happen here. And it can be caught by following assertion. - CEREAL_RAPIDJSON_ASSERT(dst == IterativeParsingValueState); - - // Must be non-compound value. Or it would be ObjectInitial or ArrayInitial state. - ParseValue(is, handler); - if (HasParseError()) { - return IterativeParsingErrorState; - } - return IterativeParsingFinishState; - } - } - - template - void HandleError(IterativeParsingState src, InputStream& is) { - if (HasParseError()) { - // Error flag has been set. - return; - } - - switch (src) { - case IterativeParsingStartState: CEREAL_RAPIDJSON_PARSE_ERROR(kParseErrorDocumentEmpty, is.Tell()); return; - case IterativeParsingFinishState: CEREAL_RAPIDJSON_PARSE_ERROR(kParseErrorDocumentRootNotSingular, is.Tell()); return; - case IterativeParsingObjectInitialState: - case IterativeParsingMemberDelimiterState: CEREAL_RAPIDJSON_PARSE_ERROR(kParseErrorObjectMissName, is.Tell()); return; - case IterativeParsingMemberKeyState: CEREAL_RAPIDJSON_PARSE_ERROR(kParseErrorObjectMissColon, is.Tell()); return; - case IterativeParsingMemberValueState: CEREAL_RAPIDJSON_PARSE_ERROR(kParseErrorObjectMissCommaOrCurlyBracket, is.Tell()); return; - case IterativeParsingKeyValueDelimiterState: - case IterativeParsingArrayInitialState: - case IterativeParsingElementDelimiterState: CEREAL_RAPIDJSON_PARSE_ERROR(kParseErrorValueInvalid, is.Tell()); return; - default: CEREAL_RAPIDJSON_ASSERT(src == IterativeParsingElementState); CEREAL_RAPIDJSON_PARSE_ERROR(kParseErrorArrayMissCommaOrSquareBracket, is.Tell()); return; - } - } - - CEREAL_RAPIDJSON_FORCEINLINE bool IsIterativeParsingDelimiterState(IterativeParsingState s) const { - return s >= IterativeParsingElementDelimiterState; - } - - CEREAL_RAPIDJSON_FORCEINLINE bool IsIterativeParsingCompleteState(IterativeParsingState s) const { - return s <= IterativeParsingErrorState; - } - - template - ParseResult IterativeParse(InputStream& is, Handler& handler) { - parseResult_.Clear(); - ClearStackOnExit scope(*this); - IterativeParsingState state = IterativeParsingStartState; - - SkipWhitespaceAndComments(is); - CEREAL_RAPIDJSON_PARSE_ERROR_EARLY_RETURN(parseResult_); - while (is.Peek() != '\0') { - Token t = Tokenize(is.Peek()); - IterativeParsingState n = Predict(state, t); - IterativeParsingState d = Transit(state, t, n, is, handler); - - if (d == IterativeParsingErrorState) { - HandleError(state, is); - break; - } - - state = d; - - // Do not further consume streams if a root JSON has been parsed. - if ((parseFlags & kParseStopWhenDoneFlag) && state == IterativeParsingFinishState) - break; - - SkipWhitespaceAndComments(is); - CEREAL_RAPIDJSON_PARSE_ERROR_EARLY_RETURN(parseResult_); - } - - // Handle the end of file. - if (state != IterativeParsingFinishState) - HandleError(state, is); - - return parseResult_; - } - - static const size_t kDefaultStackCapacity = 256; //!< Default stack capacity in bytes for storing a single decoded string. - internal::Stack stack_; //!< A stack for storing decoded string temporarily during non-destructive parsing. - ParseResult parseResult_; - IterativeParsingState state_; -}; // class GenericReader - -//! Reader with UTF8 encoding and default allocator. -typedef GenericReader, UTF8<> > Reader; - -CEREAL_RAPIDJSON_NAMESPACE_END - -#if defined(__clang__) || defined(_MSC_VER) -CEREAL_RAPIDJSON_DIAG_POP -#endif - - -#ifdef __GNUC__ -CEREAL_RAPIDJSON_DIAG_POP -#endif - -#endif // CEREAL_RAPIDJSON_READER_H_ diff --git a/lib/cereal-1.3.0/include/cereal/external/rapidjson/schema.h b/lib/cereal-1.3.0/include/cereal/external/rapidjson/schema.h deleted file mode 100644 index 17366c670..000000000 --- a/lib/cereal-1.3.0/include/cereal/external/rapidjson/schema.h +++ /dev/null @@ -1,2497 +0,0 @@ -// Tencent is pleased to support the open source community by making RapidJSON available-> -// -// Copyright (C) 2015 THL A29 Limited, a Tencent company, and Milo Yip-> All rights reserved-> -// -// Licensed under the MIT License (the "License"); you may not use this file except -// in compliance with the License-> You may obtain a copy of the License at -// -// http://opensource->org/licenses/MIT -// -// Unless required by applicable law or agreed to in writing, software distributed -// under the License is distributed on an "AS IS" BASIS, WITHOUT WARRANTIES OR -// CONDITIONS OF ANY KIND, either express or implied-> See the License for the -// specific language governing permissions and limitations under the License-> - -#ifndef CEREAL_RAPIDJSON_SCHEMA_H_ -#define CEREAL_RAPIDJSON_SCHEMA_H_ - -#include "document.h" -#include "pointer.h" -#include "stringbuffer.h" -#include // abs, floor - -#if !defined(CEREAL_RAPIDJSON_SCHEMA_USE_INTERNALREGEX) -#define CEREAL_RAPIDJSON_SCHEMA_USE_INTERNALREGEX 1 -#else -#define CEREAL_RAPIDJSON_SCHEMA_USE_INTERNALREGEX 0 -#endif - -#if !CEREAL_RAPIDJSON_SCHEMA_USE_INTERNALREGEX && defined(CEREAL_RAPIDJSON_SCHEMA_USE_STDREGEX) && (__cplusplus >=201103L || (defined(_MSC_VER) && _MSC_VER >= 1800)) -#define CEREAL_RAPIDJSON_SCHEMA_USE_STDREGEX 1 -#else -#define CEREAL_RAPIDJSON_SCHEMA_USE_STDREGEX 0 -#endif - -#if CEREAL_RAPIDJSON_SCHEMA_USE_INTERNALREGEX -#include "internal/regex.h" -#elif CEREAL_RAPIDJSON_SCHEMA_USE_STDREGEX -#include -#endif - -#if CEREAL_RAPIDJSON_SCHEMA_USE_INTERNALREGEX || CEREAL_RAPIDJSON_SCHEMA_USE_STDREGEX -#define CEREAL_RAPIDJSON_SCHEMA_HAS_REGEX 1 -#else -#define CEREAL_RAPIDJSON_SCHEMA_HAS_REGEX 0 -#endif - -#ifndef CEREAL_RAPIDJSON_SCHEMA_VERBOSE -#define CEREAL_RAPIDJSON_SCHEMA_VERBOSE 0 -#endif - -#if CEREAL_RAPIDJSON_SCHEMA_VERBOSE -#include "stringbuffer.h" -#endif - -CEREAL_RAPIDJSON_DIAG_PUSH - -#if defined(__GNUC__) -CEREAL_RAPIDJSON_DIAG_OFF(effc++) -#endif - -#ifdef __clang__ -CEREAL_RAPIDJSON_DIAG_OFF(weak-vtables) -CEREAL_RAPIDJSON_DIAG_OFF(exit-time-destructors) -CEREAL_RAPIDJSON_DIAG_OFF(c++98-compat-pedantic) -CEREAL_RAPIDJSON_DIAG_OFF(variadic-macros) -#elif defined(_MSC_VER) -CEREAL_RAPIDJSON_DIAG_OFF(4512) // assignment operator could not be generated -#endif - -CEREAL_RAPIDJSON_NAMESPACE_BEGIN - -/////////////////////////////////////////////////////////////////////////////// -// Verbose Utilities - -#if CEREAL_RAPIDJSON_SCHEMA_VERBOSE - -namespace internal { - -inline void PrintInvalidKeyword(const char* keyword) { - printf("Fail keyword: %s\n", keyword); -} - -inline void PrintInvalidKeyword(const wchar_t* keyword) { - wprintf(L"Fail keyword: %ls\n", keyword); -} - -inline void PrintInvalidDocument(const char* document) { - printf("Fail document: %s\n\n", document); -} - -inline void PrintInvalidDocument(const wchar_t* document) { - wprintf(L"Fail document: %ls\n\n", document); -} - -inline void PrintValidatorPointers(unsigned depth, const char* s, const char* d) { - printf("S: %*s%s\nD: %*s%s\n\n", depth * 4, " ", s, depth * 4, " ", d); -} - -inline void PrintValidatorPointers(unsigned depth, const wchar_t* s, const wchar_t* d) { - wprintf(L"S: %*ls%ls\nD: %*ls%ls\n\n", depth * 4, L" ", s, depth * 4, L" ", d); -} - -} // namespace internal - -#endif // CEREAL_RAPIDJSON_SCHEMA_VERBOSE - -/////////////////////////////////////////////////////////////////////////////// -// CEREAL_RAPIDJSON_INVALID_KEYWORD_RETURN - -#if CEREAL_RAPIDJSON_SCHEMA_VERBOSE -#define CEREAL_RAPIDJSON_INVALID_KEYWORD_VERBOSE(keyword) internal::PrintInvalidKeyword(keyword) -#else -#define CEREAL_RAPIDJSON_INVALID_KEYWORD_VERBOSE(keyword) -#endif - -#define CEREAL_RAPIDJSON_INVALID_KEYWORD_RETURN(keyword)\ -CEREAL_RAPIDJSON_MULTILINEMACRO_BEGIN\ - context.invalidKeyword = keyword.GetString();\ - CEREAL_RAPIDJSON_INVALID_KEYWORD_VERBOSE(keyword.GetString());\ - return false;\ -CEREAL_RAPIDJSON_MULTILINEMACRO_END - -/////////////////////////////////////////////////////////////////////////////// -// Forward declarations - -template -class GenericSchemaDocument; - -namespace internal { - -template -class Schema; - -/////////////////////////////////////////////////////////////////////////////// -// ISchemaValidator - -class ISchemaValidator { -public: - virtual ~ISchemaValidator() {} - virtual bool IsValid() const = 0; -}; - -/////////////////////////////////////////////////////////////////////////////// -// ISchemaStateFactory - -template -class ISchemaStateFactory { -public: - virtual ~ISchemaStateFactory() {} - virtual ISchemaValidator* CreateSchemaValidator(const SchemaType&) = 0; - virtual void DestroySchemaValidator(ISchemaValidator* validator) = 0; - virtual void* CreateHasher() = 0; - virtual uint64_t GetHashCode(void* hasher) = 0; - virtual void DestroryHasher(void* hasher) = 0; - virtual void* MallocState(size_t size) = 0; - virtual void FreeState(void* p) = 0; -}; - -/////////////////////////////////////////////////////////////////////////////// -// IValidationErrorHandler - -template -class IValidationErrorHandler { -public: - typedef typename SchemaType::Ch Ch; - typedef typename SchemaType::SValue SValue; - - virtual ~IValidationErrorHandler() {} - - virtual void NotMultipleOf(int64_t actual, const SValue& expected) = 0; - virtual void NotMultipleOf(uint64_t actual, const SValue& expected) = 0; - virtual void NotMultipleOf(double actual, const SValue& expected) = 0; - virtual void AboveMaximum(int64_t actual, const SValue& expected, bool exclusive) = 0; - virtual void AboveMaximum(uint64_t actual, const SValue& expected, bool exclusive) = 0; - virtual void AboveMaximum(double actual, const SValue& expected, bool exclusive) = 0; - virtual void BelowMinimum(int64_t actual, const SValue& expected, bool exclusive) = 0; - virtual void BelowMinimum(uint64_t actual, const SValue& expected, bool exclusive) = 0; - virtual void BelowMinimum(double actual, const SValue& expected, bool exclusive) = 0; - - virtual void TooLong(const Ch* str, SizeType length, SizeType expected) = 0; - virtual void TooShort(const Ch* str, SizeType length, SizeType expected) = 0; - virtual void DoesNotMatch(const Ch* str, SizeType length) = 0; - - virtual void DisallowedItem(SizeType index) = 0; - virtual void TooFewItems(SizeType actualCount, SizeType expectedCount) = 0; - virtual void TooManyItems(SizeType actualCount, SizeType expectedCount) = 0; - virtual void DuplicateItems(SizeType index1, SizeType index2) = 0; - - virtual void TooManyProperties(SizeType actualCount, SizeType expectedCount) = 0; - virtual void TooFewProperties(SizeType actualCount, SizeType expectedCount) = 0; - virtual void StartMissingProperties() = 0; - virtual void AddMissingProperty(const SValue& name) = 0; - virtual bool EndMissingProperties() = 0; - virtual void PropertyViolations(ISchemaValidator** subvalidators, SizeType count) = 0; - virtual void DisallowedProperty(const Ch* name, SizeType length) = 0; - - virtual void StartDependencyErrors() = 0; - virtual void StartMissingDependentProperties() = 0; - virtual void AddMissingDependentProperty(const SValue& targetName) = 0; - virtual void EndMissingDependentProperties(const SValue& sourceName) = 0; - virtual void AddDependencySchemaError(const SValue& souceName, ISchemaValidator* subvalidator) = 0; - virtual bool EndDependencyErrors() = 0; - - virtual void DisallowedValue() = 0; - virtual void StartDisallowedType() = 0; - virtual void AddExpectedType(const typename SchemaType::ValueType& expectedType) = 0; - virtual void EndDisallowedType(const typename SchemaType::ValueType& actualType) = 0; - virtual void NotAllOf(ISchemaValidator** subvalidators, SizeType count) = 0; - virtual void NoneOf(ISchemaValidator** subvalidators, SizeType count) = 0; - virtual void NotOneOf(ISchemaValidator** subvalidators, SizeType count) = 0; - virtual void Disallowed() = 0; -}; - - -/////////////////////////////////////////////////////////////////////////////// -// Hasher - -// For comparison of compound value -template -class Hasher { -public: - typedef typename Encoding::Ch Ch; - - Hasher(Allocator* allocator = 0, size_t stackCapacity = kDefaultSize) : stack_(allocator, stackCapacity) {} - - bool Null() { return WriteType(kNullType); } - bool Bool(bool b) { return WriteType(b ? kTrueType : kFalseType); } - bool Int(int i) { Number n; n.u.i = i; n.d = static_cast(i); return WriteNumber(n); } - bool Uint(unsigned u) { Number n; n.u.u = u; n.d = static_cast(u); return WriteNumber(n); } - bool Int64(int64_t i) { Number n; n.u.i = i; n.d = static_cast(i); return WriteNumber(n); } - bool Uint64(uint64_t u) { Number n; n.u.u = u; n.d = static_cast(u); return WriteNumber(n); } - bool Double(double d) { - Number n; - if (d < 0) n.u.i = static_cast(d); - else n.u.u = static_cast(d); - n.d = d; - return WriteNumber(n); - } - - bool RawNumber(const Ch* str, SizeType len, bool) { - WriteBuffer(kNumberType, str, len * sizeof(Ch)); - return true; - } - - bool String(const Ch* str, SizeType len, bool) { - WriteBuffer(kStringType, str, len * sizeof(Ch)); - return true; - } - - bool StartObject() { return true; } - bool Key(const Ch* str, SizeType len, bool copy) { return String(str, len, copy); } - bool EndObject(SizeType memberCount) { - uint64_t h = Hash(0, kObjectType); - uint64_t* kv = stack_.template Pop(memberCount * 2); - for (SizeType i = 0; i < memberCount; i++) - h ^= Hash(kv[i * 2], kv[i * 2 + 1]); // Use xor to achieve member order insensitive - *stack_.template Push() = h; - return true; - } - - bool StartArray() { return true; } - bool EndArray(SizeType elementCount) { - uint64_t h = Hash(0, kArrayType); - uint64_t* e = stack_.template Pop(elementCount); - for (SizeType i = 0; i < elementCount; i++) - h = Hash(h, e[i]); // Use hash to achieve element order sensitive - *stack_.template Push() = h; - return true; - } - - bool IsValid() const { return stack_.GetSize() == sizeof(uint64_t); } - - uint64_t GetHashCode() const { - CEREAL_RAPIDJSON_ASSERT(IsValid()); - return *stack_.template Top(); - } - -private: - static const size_t kDefaultSize = 256; - struct Number { - union U { - uint64_t u; - int64_t i; - }u; - double d; - }; - - bool WriteType(Type type) { return WriteBuffer(type, 0, 0); } - - bool WriteNumber(const Number& n) { return WriteBuffer(kNumberType, &n, sizeof(n)); } - - bool WriteBuffer(Type type, const void* data, size_t len) { - // FNV-1a from http://isthe.com/chongo/tech/comp/fnv/ - uint64_t h = Hash(CEREAL_RAPIDJSON_UINT64_C2(0x84222325, 0xcbf29ce4), type); - const unsigned char* d = static_cast(data); - for (size_t i = 0; i < len; i++) - h = Hash(h, d[i]); - *stack_.template Push() = h; - return true; - } - - static uint64_t Hash(uint64_t h, uint64_t d) { - static const uint64_t kPrime = CEREAL_RAPIDJSON_UINT64_C2(0x00000100, 0x000001b3); - h ^= d; - h *= kPrime; - return h; - } - - Stack stack_; -}; - -/////////////////////////////////////////////////////////////////////////////// -// SchemaValidationContext - -template -struct SchemaValidationContext { - typedef Schema SchemaType; - typedef ISchemaStateFactory SchemaValidatorFactoryType; - typedef IValidationErrorHandler ErrorHandlerType; - typedef typename SchemaType::ValueType ValueType; - typedef typename ValueType::Ch Ch; - - enum PatternValidatorType { - kPatternValidatorOnly, - kPatternValidatorWithProperty, - kPatternValidatorWithAdditionalProperty - }; - - SchemaValidationContext(SchemaValidatorFactoryType& f, ErrorHandlerType& eh, const SchemaType* s) : - factory(f), - error_handler(eh), - schema(s), - valueSchema(), - invalidKeyword(), - hasher(), - arrayElementHashCodes(), - validators(), - validatorCount(), - patternPropertiesValidators(), - patternPropertiesValidatorCount(), - patternPropertiesSchemas(), - patternPropertiesSchemaCount(), - valuePatternValidatorType(kPatternValidatorOnly), - propertyExist(), - inArray(false), - valueUniqueness(false), - arrayUniqueness(false) - { - } - - ~SchemaValidationContext() { - if (hasher) - factory.DestroryHasher(hasher); - if (validators) { - for (SizeType i = 0; i < validatorCount; i++) - factory.DestroySchemaValidator(validators[i]); - factory.FreeState(validators); - } - if (patternPropertiesValidators) { - for (SizeType i = 0; i < patternPropertiesValidatorCount; i++) - factory.DestroySchemaValidator(patternPropertiesValidators[i]); - factory.FreeState(patternPropertiesValidators); - } - if (patternPropertiesSchemas) - factory.FreeState(patternPropertiesSchemas); - if (propertyExist) - factory.FreeState(propertyExist); - } - - SchemaValidatorFactoryType& factory; - ErrorHandlerType& error_handler; - const SchemaType* schema; - const SchemaType* valueSchema; - const Ch* invalidKeyword; - void* hasher; // Only validator access - void* arrayElementHashCodes; // Only validator access this - ISchemaValidator** validators; - SizeType validatorCount; - ISchemaValidator** patternPropertiesValidators; - SizeType patternPropertiesValidatorCount; - const SchemaType** patternPropertiesSchemas; - SizeType patternPropertiesSchemaCount; - PatternValidatorType valuePatternValidatorType; - PatternValidatorType objectPatternValidatorType; - SizeType arrayElementIndex; - bool* propertyExist; - bool inArray; - bool valueUniqueness; - bool arrayUniqueness; -}; - -/////////////////////////////////////////////////////////////////////////////// -// Schema - -template -class Schema { -public: - typedef typename SchemaDocumentType::ValueType ValueType; - typedef typename SchemaDocumentType::AllocatorType AllocatorType; - typedef typename SchemaDocumentType::PointerType PointerType; - typedef typename ValueType::EncodingType EncodingType; - typedef typename EncodingType::Ch Ch; - typedef SchemaValidationContext Context; - typedef Schema SchemaType; - typedef GenericValue SValue; - typedef IValidationErrorHandler ErrorHandler; - friend class GenericSchemaDocument; - - Schema(SchemaDocumentType* schemaDocument, const PointerType& p, const ValueType& value, const ValueType& document, AllocatorType* allocator) : - allocator_(allocator), - uri_(schemaDocument->GetURI(), *allocator), - pointer_(p, allocator), - typeless_(schemaDocument->GetTypeless()), - enum_(), - enumCount_(), - not_(), - type_((1 << kTotalSchemaType) - 1), // typeless - validatorCount_(), - notValidatorIndex_(), - properties_(), - additionalPropertiesSchema_(), - patternProperties_(), - patternPropertyCount_(), - propertyCount_(), - minProperties_(), - maxProperties_(SizeType(~0)), - additionalProperties_(true), - hasDependencies_(), - hasRequired_(), - hasSchemaDependencies_(), - additionalItemsSchema_(), - itemsList_(), - itemsTuple_(), - itemsTupleCount_(), - minItems_(), - maxItems_(SizeType(~0)), - additionalItems_(true), - uniqueItems_(false), - pattern_(), - minLength_(0), - maxLength_(~SizeType(0)), - exclusiveMinimum_(false), - exclusiveMaximum_(false), - defaultValueLength_(0) - { - typedef typename SchemaDocumentType::ValueType ValueType; - typedef typename ValueType::ConstValueIterator ConstValueIterator; - typedef typename ValueType::ConstMemberIterator ConstMemberIterator; - - if (!value.IsObject()) - return; - - if (const ValueType* v = GetMember(value, GetTypeString())) { - type_ = 0; - if (v->IsString()) - AddType(*v); - else if (v->IsArray()) - for (ConstValueIterator itr = v->Begin(); itr != v->End(); ++itr) - AddType(*itr); - } - - if (const ValueType* v = GetMember(value, GetEnumString())) - if (v->IsArray() && v->Size() > 0) { - enum_ = static_cast(allocator_->Malloc(sizeof(uint64_t) * v->Size())); - for (ConstValueIterator itr = v->Begin(); itr != v->End(); ++itr) { - typedef Hasher > EnumHasherType; - char buffer[256u + 24]; - MemoryPoolAllocator<> hasherAllocator(buffer, sizeof(buffer)); - EnumHasherType h(&hasherAllocator, 256); - itr->Accept(h); - enum_[enumCount_++] = h.GetHashCode(); - } - } - - if (schemaDocument) { - AssignIfExist(allOf_, *schemaDocument, p, value, GetAllOfString(), document); - AssignIfExist(anyOf_, *schemaDocument, p, value, GetAnyOfString(), document); - AssignIfExist(oneOf_, *schemaDocument, p, value, GetOneOfString(), document); - } - - if (const ValueType* v = GetMember(value, GetNotString())) { - schemaDocument->CreateSchema(¬_, p.Append(GetNotString(), allocator_), *v, document); - notValidatorIndex_ = validatorCount_; - validatorCount_++; - } - - // Object - - const ValueType* properties = GetMember(value, GetPropertiesString()); - const ValueType* required = GetMember(value, GetRequiredString()); - const ValueType* dependencies = GetMember(value, GetDependenciesString()); - { - // Gather properties from properties/required/dependencies - SValue allProperties(kArrayType); - - if (properties && properties->IsObject()) - for (ConstMemberIterator itr = properties->MemberBegin(); itr != properties->MemberEnd(); ++itr) - AddUniqueElement(allProperties, itr->name); - - if (required && required->IsArray()) - for (ConstValueIterator itr = required->Begin(); itr != required->End(); ++itr) - if (itr->IsString()) - AddUniqueElement(allProperties, *itr); - - if (dependencies && dependencies->IsObject()) - for (ConstMemberIterator itr = dependencies->MemberBegin(); itr != dependencies->MemberEnd(); ++itr) { - AddUniqueElement(allProperties, itr->name); - if (itr->value.IsArray()) - for (ConstValueIterator i = itr->value.Begin(); i != itr->value.End(); ++i) - if (i->IsString()) - AddUniqueElement(allProperties, *i); - } - - if (allProperties.Size() > 0) { - propertyCount_ = allProperties.Size(); - properties_ = static_cast(allocator_->Malloc(sizeof(Property) * propertyCount_)); - for (SizeType i = 0; i < propertyCount_; i++) { - new (&properties_[i]) Property(); - properties_[i].name = allProperties[i]; - properties_[i].schema = typeless_; - } - } - } - - if (properties && properties->IsObject()) { - PointerType q = p.Append(GetPropertiesString(), allocator_); - for (ConstMemberIterator itr = properties->MemberBegin(); itr != properties->MemberEnd(); ++itr) { - SizeType index; - if (FindPropertyIndex(itr->name, &index)) - schemaDocument->CreateSchema(&properties_[index].schema, q.Append(itr->name, allocator_), itr->value, document); - } - } - - if (const ValueType* v = GetMember(value, GetPatternPropertiesString())) { - PointerType q = p.Append(GetPatternPropertiesString(), allocator_); - patternProperties_ = static_cast(allocator_->Malloc(sizeof(PatternProperty) * v->MemberCount())); - patternPropertyCount_ = 0; - - for (ConstMemberIterator itr = v->MemberBegin(); itr != v->MemberEnd(); ++itr) { - new (&patternProperties_[patternPropertyCount_]) PatternProperty(); - patternProperties_[patternPropertyCount_].pattern = CreatePattern(itr->name); - schemaDocument->CreateSchema(&patternProperties_[patternPropertyCount_].schema, q.Append(itr->name, allocator_), itr->value, document); - patternPropertyCount_++; - } - } - - if (required && required->IsArray()) - for (ConstValueIterator itr = required->Begin(); itr != required->End(); ++itr) - if (itr->IsString()) { - SizeType index; - if (FindPropertyIndex(*itr, &index)) { - properties_[index].required = true; - hasRequired_ = true; - } - } - - if (dependencies && dependencies->IsObject()) { - PointerType q = p.Append(GetDependenciesString(), allocator_); - hasDependencies_ = true; - for (ConstMemberIterator itr = dependencies->MemberBegin(); itr != dependencies->MemberEnd(); ++itr) { - SizeType sourceIndex; - if (FindPropertyIndex(itr->name, &sourceIndex)) { - if (itr->value.IsArray()) { - properties_[sourceIndex].dependencies = static_cast(allocator_->Malloc(sizeof(bool) * propertyCount_)); - std::memset(properties_[sourceIndex].dependencies, 0, sizeof(bool)* propertyCount_); - for (ConstValueIterator targetItr = itr->value.Begin(); targetItr != itr->value.End(); ++targetItr) { - SizeType targetIndex; - if (FindPropertyIndex(*targetItr, &targetIndex)) - properties_[sourceIndex].dependencies[targetIndex] = true; - } - } - else if (itr->value.IsObject()) { - hasSchemaDependencies_ = true; - schemaDocument->CreateSchema(&properties_[sourceIndex].dependenciesSchema, q.Append(itr->name, allocator_), itr->value, document); - properties_[sourceIndex].dependenciesValidatorIndex = validatorCount_; - validatorCount_++; - } - } - } - } - - if (const ValueType* v = GetMember(value, GetAdditionalPropertiesString())) { - if (v->IsBool()) - additionalProperties_ = v->GetBool(); - else if (v->IsObject()) - schemaDocument->CreateSchema(&additionalPropertiesSchema_, p.Append(GetAdditionalPropertiesString(), allocator_), *v, document); - } - - AssignIfExist(minProperties_, value, GetMinPropertiesString()); - AssignIfExist(maxProperties_, value, GetMaxPropertiesString()); - - // Array - if (const ValueType* v = GetMember(value, GetItemsString())) { - PointerType q = p.Append(GetItemsString(), allocator_); - if (v->IsObject()) // List validation - schemaDocument->CreateSchema(&itemsList_, q, *v, document); - else if (v->IsArray()) { // Tuple validation - itemsTuple_ = static_cast(allocator_->Malloc(sizeof(const Schema*) * v->Size())); - SizeType index = 0; - for (ConstValueIterator itr = v->Begin(); itr != v->End(); ++itr, index++) - schemaDocument->CreateSchema(&itemsTuple_[itemsTupleCount_++], q.Append(index, allocator_), *itr, document); - } - } - - AssignIfExist(minItems_, value, GetMinItemsString()); - AssignIfExist(maxItems_, value, GetMaxItemsString()); - - if (const ValueType* v = GetMember(value, GetAdditionalItemsString())) { - if (v->IsBool()) - additionalItems_ = v->GetBool(); - else if (v->IsObject()) - schemaDocument->CreateSchema(&additionalItemsSchema_, p.Append(GetAdditionalItemsString(), allocator_), *v, document); - } - - AssignIfExist(uniqueItems_, value, GetUniqueItemsString()); - - // String - AssignIfExist(minLength_, value, GetMinLengthString()); - AssignIfExist(maxLength_, value, GetMaxLengthString()); - - if (const ValueType* v = GetMember(value, GetPatternString())) - pattern_ = CreatePattern(*v); - - // Number - if (const ValueType* v = GetMember(value, GetMinimumString())) - if (v->IsNumber()) - minimum_.CopyFrom(*v, *allocator_); - - if (const ValueType* v = GetMember(value, GetMaximumString())) - if (v->IsNumber()) - maximum_.CopyFrom(*v, *allocator_); - - AssignIfExist(exclusiveMinimum_, value, GetExclusiveMinimumString()); - AssignIfExist(exclusiveMaximum_, value, GetExclusiveMaximumString()); - - if (const ValueType* v = GetMember(value, GetMultipleOfString())) - if (v->IsNumber() && v->GetDouble() > 0.0) - multipleOf_.CopyFrom(*v, *allocator_); - - // Default - if (const ValueType* v = GetMember(value, GetDefaultValueString())) - if (v->IsString()) - defaultValueLength_ = v->GetStringLength(); - - } - - ~Schema() { - AllocatorType::Free(enum_); - if (properties_) { - for (SizeType i = 0; i < propertyCount_; i++) - properties_[i].~Property(); - AllocatorType::Free(properties_); - } - if (patternProperties_) { - for (SizeType i = 0; i < patternPropertyCount_; i++) - patternProperties_[i].~PatternProperty(); - AllocatorType::Free(patternProperties_); - } - AllocatorType::Free(itemsTuple_); -#if CEREAL_RAPIDJSON_SCHEMA_HAS_REGEX - if (pattern_) { - pattern_->~RegexType(); - AllocatorType::Free(pattern_); - } -#endif - } - - const SValue& GetURI() const { - return uri_; - } - - const PointerType& GetPointer() const { - return pointer_; - } - - bool BeginValue(Context& context) const { - if (context.inArray) { - if (uniqueItems_) - context.valueUniqueness = true; - - if (itemsList_) - context.valueSchema = itemsList_; - else if (itemsTuple_) { - if (context.arrayElementIndex < itemsTupleCount_) - context.valueSchema = itemsTuple_[context.arrayElementIndex]; - else if (additionalItemsSchema_) - context.valueSchema = additionalItemsSchema_; - else if (additionalItems_) - context.valueSchema = typeless_; - else { - context.error_handler.DisallowedItem(context.arrayElementIndex); - CEREAL_RAPIDJSON_INVALID_KEYWORD_RETURN(GetItemsString()); - } - } - else - context.valueSchema = typeless_; - - context.arrayElementIndex++; - } - return true; - } - - CEREAL_RAPIDJSON_FORCEINLINE bool EndValue(Context& context) const { - if (context.patternPropertiesValidatorCount > 0) { - bool otherValid = false; - SizeType count = context.patternPropertiesValidatorCount; - if (context.objectPatternValidatorType != Context::kPatternValidatorOnly) - otherValid = context.patternPropertiesValidators[--count]->IsValid(); - - bool patternValid = true; - for (SizeType i = 0; i < count; i++) - if (!context.patternPropertiesValidators[i]->IsValid()) { - patternValid = false; - break; - } - - if (context.objectPatternValidatorType == Context::kPatternValidatorOnly) { - if (!patternValid) { - context.error_handler.PropertyViolations(context.patternPropertiesValidators, count); - CEREAL_RAPIDJSON_INVALID_KEYWORD_RETURN(GetPatternPropertiesString()); - } - } - else if (context.objectPatternValidatorType == Context::kPatternValidatorWithProperty) { - if (!patternValid || !otherValid) { - context.error_handler.PropertyViolations(context.patternPropertiesValidators, count + 1); - CEREAL_RAPIDJSON_INVALID_KEYWORD_RETURN(GetPatternPropertiesString()); - } - } - else if (!patternValid && !otherValid) { // kPatternValidatorWithAdditionalProperty) - context.error_handler.PropertyViolations(context.patternPropertiesValidators, count + 1); - CEREAL_RAPIDJSON_INVALID_KEYWORD_RETURN(GetPatternPropertiesString()); - } - } - - if (enum_) { - const uint64_t h = context.factory.GetHashCode(context.hasher); - for (SizeType i = 0; i < enumCount_; i++) - if (enum_[i] == h) - goto foundEnum; - context.error_handler.DisallowedValue(); - CEREAL_RAPIDJSON_INVALID_KEYWORD_RETURN(GetEnumString()); - foundEnum:; - } - - if (allOf_.schemas) - for (SizeType i = allOf_.begin; i < allOf_.begin + allOf_.count; i++) - if (!context.validators[i]->IsValid()) { - context.error_handler.NotAllOf(&context.validators[allOf_.begin], allOf_.count); - CEREAL_RAPIDJSON_INVALID_KEYWORD_RETURN(GetAllOfString()); - } - - if (anyOf_.schemas) { - for (SizeType i = anyOf_.begin; i < anyOf_.begin + anyOf_.count; i++) - if (context.validators[i]->IsValid()) - goto foundAny; - context.error_handler.NoneOf(&context.validators[anyOf_.begin], anyOf_.count); - CEREAL_RAPIDJSON_INVALID_KEYWORD_RETURN(GetAnyOfString()); - foundAny:; - } - - if (oneOf_.schemas) { - bool oneValid = false; - for (SizeType i = oneOf_.begin; i < oneOf_.begin + oneOf_.count; i++) - if (context.validators[i]->IsValid()) { - if (oneValid) { - context.error_handler.NotOneOf(&context.validators[oneOf_.begin], oneOf_.count); - CEREAL_RAPIDJSON_INVALID_KEYWORD_RETURN(GetOneOfString()); - } else - oneValid = true; - } - if (!oneValid) { - context.error_handler.NotOneOf(&context.validators[oneOf_.begin], oneOf_.count); - CEREAL_RAPIDJSON_INVALID_KEYWORD_RETURN(GetOneOfString()); - } - } - - if (not_ && context.validators[notValidatorIndex_]->IsValid()) { - context.error_handler.Disallowed(); - CEREAL_RAPIDJSON_INVALID_KEYWORD_RETURN(GetNotString()); - } - - return true; - } - - bool Null(Context& context) const { - if (!(type_ & (1 << kNullSchemaType))) { - DisallowedType(context, GetNullString()); - CEREAL_RAPIDJSON_INVALID_KEYWORD_RETURN(GetTypeString()); - } - return CreateParallelValidator(context); - } - - bool Bool(Context& context, bool) const { - if (!(type_ & (1 << kBooleanSchemaType))) { - DisallowedType(context, GetBooleanString()); - CEREAL_RAPIDJSON_INVALID_KEYWORD_RETURN(GetTypeString()); - } - return CreateParallelValidator(context); - } - - bool Int(Context& context, int i) const { - if (!CheckInt(context, i)) - return false; - return CreateParallelValidator(context); - } - - bool Uint(Context& context, unsigned u) const { - if (!CheckUint(context, u)) - return false; - return CreateParallelValidator(context); - } - - bool Int64(Context& context, int64_t i) const { - if (!CheckInt(context, i)) - return false; - return CreateParallelValidator(context); - } - - bool Uint64(Context& context, uint64_t u) const { - if (!CheckUint(context, u)) - return false; - return CreateParallelValidator(context); - } - - bool Double(Context& context, double d) const { - if (!(type_ & (1 << kNumberSchemaType))) { - DisallowedType(context, GetNumberString()); - CEREAL_RAPIDJSON_INVALID_KEYWORD_RETURN(GetTypeString()); - } - - if (!minimum_.IsNull() && !CheckDoubleMinimum(context, d)) - return false; - - if (!maximum_.IsNull() && !CheckDoubleMaximum(context, d)) - return false; - - if (!multipleOf_.IsNull() && !CheckDoubleMultipleOf(context, d)) - return false; - - return CreateParallelValidator(context); - } - - bool String(Context& context, const Ch* str, SizeType length, bool) const { - if (!(type_ & (1 << kStringSchemaType))) { - DisallowedType(context, GetStringString()); - CEREAL_RAPIDJSON_INVALID_KEYWORD_RETURN(GetTypeString()); - } - - if (minLength_ != 0 || maxLength_ != SizeType(~0)) { - SizeType count; - if (internal::CountStringCodePoint(str, length, &count)) { - if (count < minLength_) { - context.error_handler.TooShort(str, length, minLength_); - CEREAL_RAPIDJSON_INVALID_KEYWORD_RETURN(GetMinLengthString()); - } - if (count > maxLength_) { - context.error_handler.TooLong(str, length, maxLength_); - CEREAL_RAPIDJSON_INVALID_KEYWORD_RETURN(GetMaxLengthString()); - } - } - } - - if (pattern_ && !IsPatternMatch(pattern_, str, length)) { - context.error_handler.DoesNotMatch(str, length); - CEREAL_RAPIDJSON_INVALID_KEYWORD_RETURN(GetPatternString()); - } - - return CreateParallelValidator(context); - } - - bool StartObject(Context& context) const { - if (!(type_ & (1 << kObjectSchemaType))) { - DisallowedType(context, GetObjectString()); - CEREAL_RAPIDJSON_INVALID_KEYWORD_RETURN(GetTypeString()); - } - - if (hasDependencies_ || hasRequired_) { - context.propertyExist = static_cast(context.factory.MallocState(sizeof(bool) * propertyCount_)); - std::memset(context.propertyExist, 0, sizeof(bool) * propertyCount_); - } - - if (patternProperties_) { // pre-allocate schema array - SizeType count = patternPropertyCount_ + 1; // extra for valuePatternValidatorType - context.patternPropertiesSchemas = static_cast(context.factory.MallocState(sizeof(const SchemaType*) * count)); - context.patternPropertiesSchemaCount = 0; - std::memset(context.patternPropertiesSchemas, 0, sizeof(SchemaType*) * count); - } - - return CreateParallelValidator(context); - } - - bool Key(Context& context, const Ch* str, SizeType len, bool) const { - if (patternProperties_) { - context.patternPropertiesSchemaCount = 0; - for (SizeType i = 0; i < patternPropertyCount_; i++) - if (patternProperties_[i].pattern && IsPatternMatch(patternProperties_[i].pattern, str, len)) { - context.patternPropertiesSchemas[context.patternPropertiesSchemaCount++] = patternProperties_[i].schema; - context.valueSchema = typeless_; - } - } - - SizeType index; - if (FindPropertyIndex(ValueType(str, len).Move(), &index)) { - if (context.patternPropertiesSchemaCount > 0) { - context.patternPropertiesSchemas[context.patternPropertiesSchemaCount++] = properties_[index].schema; - context.valueSchema = typeless_; - context.valuePatternValidatorType = Context::kPatternValidatorWithProperty; - } - else - context.valueSchema = properties_[index].schema; - - if (context.propertyExist) - context.propertyExist[index] = true; - - return true; - } - - if (additionalPropertiesSchema_) { - if (additionalPropertiesSchema_ && context.patternPropertiesSchemaCount > 0) { - context.patternPropertiesSchemas[context.patternPropertiesSchemaCount++] = additionalPropertiesSchema_; - context.valueSchema = typeless_; - context.valuePatternValidatorType = Context::kPatternValidatorWithAdditionalProperty; - } - else - context.valueSchema = additionalPropertiesSchema_; - return true; - } - else if (additionalProperties_) { - context.valueSchema = typeless_; - return true; - } - - if (context.patternPropertiesSchemaCount == 0) { // patternProperties are not additional properties - context.error_handler.DisallowedProperty(str, len); - CEREAL_RAPIDJSON_INVALID_KEYWORD_RETURN(GetAdditionalPropertiesString()); - } - - return true; - } - - bool EndObject(Context& context, SizeType memberCount) const { - if (hasRequired_) { - context.error_handler.StartMissingProperties(); - for (SizeType index = 0; index < propertyCount_; index++) - if (properties_[index].required && !context.propertyExist[index]) - if (properties_[index].schema->defaultValueLength_ == 0 ) - context.error_handler.AddMissingProperty(properties_[index].name); - if (context.error_handler.EndMissingProperties()) - CEREAL_RAPIDJSON_INVALID_KEYWORD_RETURN(GetRequiredString()); - } - - if (memberCount < minProperties_) { - context.error_handler.TooFewProperties(memberCount, minProperties_); - CEREAL_RAPIDJSON_INVALID_KEYWORD_RETURN(GetMinPropertiesString()); - } - - if (memberCount > maxProperties_) { - context.error_handler.TooManyProperties(memberCount, maxProperties_); - CEREAL_RAPIDJSON_INVALID_KEYWORD_RETURN(GetMaxPropertiesString()); - } - - if (hasDependencies_) { - context.error_handler.StartDependencyErrors(); - for (SizeType sourceIndex = 0; sourceIndex < propertyCount_; sourceIndex++) { - const Property& source = properties_[sourceIndex]; - if (context.propertyExist[sourceIndex]) { - if (source.dependencies) { - context.error_handler.StartMissingDependentProperties(); - for (SizeType targetIndex = 0; targetIndex < propertyCount_; targetIndex++) - if (source.dependencies[targetIndex] && !context.propertyExist[targetIndex]) - context.error_handler.AddMissingDependentProperty(properties_[targetIndex].name); - context.error_handler.EndMissingDependentProperties(source.name); - } - else if (source.dependenciesSchema) { - ISchemaValidator* dependenciesValidator = context.validators[source.dependenciesValidatorIndex]; - if (!dependenciesValidator->IsValid()) - context.error_handler.AddDependencySchemaError(source.name, dependenciesValidator); - } - } - } - if (context.error_handler.EndDependencyErrors()) - CEREAL_RAPIDJSON_INVALID_KEYWORD_RETURN(GetDependenciesString()); - } - - return true; - } - - bool StartArray(Context& context) const { - if (!(type_ & (1 << kArraySchemaType))) { - DisallowedType(context, GetArrayString()); - CEREAL_RAPIDJSON_INVALID_KEYWORD_RETURN(GetTypeString()); - } - - context.arrayElementIndex = 0; - context.inArray = true; - - return CreateParallelValidator(context); - } - - bool EndArray(Context& context, SizeType elementCount) const { - context.inArray = false; - - if (elementCount < minItems_) { - context.error_handler.TooFewItems(elementCount, minItems_); - CEREAL_RAPIDJSON_INVALID_KEYWORD_RETURN(GetMinItemsString()); - } - - if (elementCount > maxItems_) { - context.error_handler.TooManyItems(elementCount, maxItems_); - CEREAL_RAPIDJSON_INVALID_KEYWORD_RETURN(GetMaxItemsString()); - } - - return true; - } - - // Generate functions for string literal according to Ch -#define CEREAL_RAPIDJSON_STRING_(name, ...) \ - static const ValueType& Get##name##String() {\ - static const Ch s[] = { __VA_ARGS__, '\0' };\ - static const ValueType v(s, static_cast(sizeof(s) / sizeof(Ch) - 1));\ - return v;\ - } - - CEREAL_RAPIDJSON_STRING_(Null, 'n', 'u', 'l', 'l') - CEREAL_RAPIDJSON_STRING_(Boolean, 'b', 'o', 'o', 'l', 'e', 'a', 'n') - CEREAL_RAPIDJSON_STRING_(Object, 'o', 'b', 'j', 'e', 'c', 't') - CEREAL_RAPIDJSON_STRING_(Array, 'a', 'r', 'r', 'a', 'y') - CEREAL_RAPIDJSON_STRING_(String, 's', 't', 'r', 'i', 'n', 'g') - CEREAL_RAPIDJSON_STRING_(Number, 'n', 'u', 'm', 'b', 'e', 'r') - CEREAL_RAPIDJSON_STRING_(Integer, 'i', 'n', 't', 'e', 'g', 'e', 'r') - CEREAL_RAPIDJSON_STRING_(Type, 't', 'y', 'p', 'e') - CEREAL_RAPIDJSON_STRING_(Enum, 'e', 'n', 'u', 'm') - CEREAL_RAPIDJSON_STRING_(AllOf, 'a', 'l', 'l', 'O', 'f') - CEREAL_RAPIDJSON_STRING_(AnyOf, 'a', 'n', 'y', 'O', 'f') - CEREAL_RAPIDJSON_STRING_(OneOf, 'o', 'n', 'e', 'O', 'f') - CEREAL_RAPIDJSON_STRING_(Not, 'n', 'o', 't') - CEREAL_RAPIDJSON_STRING_(Properties, 'p', 'r', 'o', 'p', 'e', 'r', 't', 'i', 'e', 's') - CEREAL_RAPIDJSON_STRING_(Required, 'r', 'e', 'q', 'u', 'i', 'r', 'e', 'd') - CEREAL_RAPIDJSON_STRING_(Dependencies, 'd', 'e', 'p', 'e', 'n', 'd', 'e', 'n', 'c', 'i', 'e', 's') - CEREAL_RAPIDJSON_STRING_(PatternProperties, 'p', 'a', 't', 't', 'e', 'r', 'n', 'P', 'r', 'o', 'p', 'e', 'r', 't', 'i', 'e', 's') - CEREAL_RAPIDJSON_STRING_(AdditionalProperties, 'a', 'd', 'd', 'i', 't', 'i', 'o', 'n', 'a', 'l', 'P', 'r', 'o', 'p', 'e', 'r', 't', 'i', 'e', 's') - CEREAL_RAPIDJSON_STRING_(MinProperties, 'm', 'i', 'n', 'P', 'r', 'o', 'p', 'e', 'r', 't', 'i', 'e', 's') - CEREAL_RAPIDJSON_STRING_(MaxProperties, 'm', 'a', 'x', 'P', 'r', 'o', 'p', 'e', 'r', 't', 'i', 'e', 's') - CEREAL_RAPIDJSON_STRING_(Items, 'i', 't', 'e', 'm', 's') - CEREAL_RAPIDJSON_STRING_(MinItems, 'm', 'i', 'n', 'I', 't', 'e', 'm', 's') - CEREAL_RAPIDJSON_STRING_(MaxItems, 'm', 'a', 'x', 'I', 't', 'e', 'm', 's') - CEREAL_RAPIDJSON_STRING_(AdditionalItems, 'a', 'd', 'd', 'i', 't', 'i', 'o', 'n', 'a', 'l', 'I', 't', 'e', 'm', 's') - CEREAL_RAPIDJSON_STRING_(UniqueItems, 'u', 'n', 'i', 'q', 'u', 'e', 'I', 't', 'e', 'm', 's') - CEREAL_RAPIDJSON_STRING_(MinLength, 'm', 'i', 'n', 'L', 'e', 'n', 'g', 't', 'h') - CEREAL_RAPIDJSON_STRING_(MaxLength, 'm', 'a', 'x', 'L', 'e', 'n', 'g', 't', 'h') - CEREAL_RAPIDJSON_STRING_(Pattern, 'p', 'a', 't', 't', 'e', 'r', 'n') - CEREAL_RAPIDJSON_STRING_(Minimum, 'm', 'i', 'n', 'i', 'm', 'u', 'm') - CEREAL_RAPIDJSON_STRING_(Maximum, 'm', 'a', 'x', 'i', 'm', 'u', 'm') - CEREAL_RAPIDJSON_STRING_(ExclusiveMinimum, 'e', 'x', 'c', 'l', 'u', 's', 'i', 'v', 'e', 'M', 'i', 'n', 'i', 'm', 'u', 'm') - CEREAL_RAPIDJSON_STRING_(ExclusiveMaximum, 'e', 'x', 'c', 'l', 'u', 's', 'i', 'v', 'e', 'M', 'a', 'x', 'i', 'm', 'u', 'm') - CEREAL_RAPIDJSON_STRING_(MultipleOf, 'm', 'u', 'l', 't', 'i', 'p', 'l', 'e', 'O', 'f') - CEREAL_RAPIDJSON_STRING_(DefaultValue, 'd', 'e', 'f', 'a', 'u', 'l', 't') - -#undef CEREAL_RAPIDJSON_STRING_ - -private: - enum SchemaValueType { - kNullSchemaType, - kBooleanSchemaType, - kObjectSchemaType, - kArraySchemaType, - kStringSchemaType, - kNumberSchemaType, - kIntegerSchemaType, - kTotalSchemaType - }; - -#if CEREAL_RAPIDJSON_SCHEMA_USE_INTERNALREGEX - typedef internal::GenericRegex RegexType; -#elif CEREAL_RAPIDJSON_SCHEMA_USE_STDREGEX - typedef std::basic_regex RegexType; -#else - typedef char RegexType; -#endif - - struct SchemaArray { - SchemaArray() : schemas(), count() {} - ~SchemaArray() { AllocatorType::Free(schemas); } - const SchemaType** schemas; - SizeType begin; // begin index of context.validators - SizeType count; - }; - - template - void AddUniqueElement(V1& a, const V2& v) { - for (typename V1::ConstValueIterator itr = a.Begin(); itr != a.End(); ++itr) - if (*itr == v) - return; - V1 c(v, *allocator_); - a.PushBack(c, *allocator_); - } - - static const ValueType* GetMember(const ValueType& value, const ValueType& name) { - typename ValueType::ConstMemberIterator itr = value.FindMember(name); - return itr != value.MemberEnd() ? &(itr->value) : 0; - } - - static void AssignIfExist(bool& out, const ValueType& value, const ValueType& name) { - if (const ValueType* v = GetMember(value, name)) - if (v->IsBool()) - out = v->GetBool(); - } - - static void AssignIfExist(SizeType& out, const ValueType& value, const ValueType& name) { - if (const ValueType* v = GetMember(value, name)) - if (v->IsUint64() && v->GetUint64() <= SizeType(~0)) - out = static_cast(v->GetUint64()); - } - - void AssignIfExist(SchemaArray& out, SchemaDocumentType& schemaDocument, const PointerType& p, const ValueType& value, const ValueType& name, const ValueType& document) { - if (const ValueType* v = GetMember(value, name)) { - if (v->IsArray() && v->Size() > 0) { - PointerType q = p.Append(name, allocator_); - out.count = v->Size(); - out.schemas = static_cast(allocator_->Malloc(out.count * sizeof(const Schema*))); - memset(out.schemas, 0, sizeof(Schema*)* out.count); - for (SizeType i = 0; i < out.count; i++) - schemaDocument.CreateSchema(&out.schemas[i], q.Append(i, allocator_), (*v)[i], document); - out.begin = validatorCount_; - validatorCount_ += out.count; - } - } - } - -#if CEREAL_RAPIDJSON_SCHEMA_USE_INTERNALREGEX - template - RegexType* CreatePattern(const ValueType& value) { - if (value.IsString()) { - RegexType* r = new (allocator_->Malloc(sizeof(RegexType))) RegexType(value.GetString(), allocator_); - if (!r->IsValid()) { - r->~RegexType(); - AllocatorType::Free(r); - r = 0; - } - return r; - } - return 0; - } - - static bool IsPatternMatch(const RegexType* pattern, const Ch *str, SizeType) { - GenericRegexSearch rs(*pattern); - return rs.Search(str); - } -#elif CEREAL_RAPIDJSON_SCHEMA_USE_STDREGEX - template - RegexType* CreatePattern(const ValueType& value) { - if (value.IsString()) { - RegexType *r = static_cast(allocator_->Malloc(sizeof(RegexType))); - try { - return new (r) RegexType(value.GetString(), std::size_t(value.GetStringLength()), std::regex_constants::ECMAScript); - } - catch (const std::regex_error&) { - AllocatorType::Free(r); - } - } - return 0; - } - - static bool IsPatternMatch(const RegexType* pattern, const Ch *str, SizeType length) { - std::match_results r; - return std::regex_search(str, str + length, r, *pattern); - } -#else - template - RegexType* CreatePattern(const ValueType&) { return 0; } - - static bool IsPatternMatch(const RegexType*, const Ch *, SizeType) { return true; } -#endif // CEREAL_RAPIDJSON_SCHEMA_USE_STDREGEX - - void AddType(const ValueType& type) { - if (type == GetNullString() ) type_ |= 1 << kNullSchemaType; - else if (type == GetBooleanString()) type_ |= 1 << kBooleanSchemaType; - else if (type == GetObjectString() ) type_ |= 1 << kObjectSchemaType; - else if (type == GetArrayString() ) type_ |= 1 << kArraySchemaType; - else if (type == GetStringString() ) type_ |= 1 << kStringSchemaType; - else if (type == GetIntegerString()) type_ |= 1 << kIntegerSchemaType; - else if (type == GetNumberString() ) type_ |= (1 << kNumberSchemaType) | (1 << kIntegerSchemaType); - } - - bool CreateParallelValidator(Context& context) const { - if (enum_ || context.arrayUniqueness) - context.hasher = context.factory.CreateHasher(); - - if (validatorCount_) { - CEREAL_RAPIDJSON_ASSERT(context.validators == 0); - context.validators = static_cast(context.factory.MallocState(sizeof(ISchemaValidator*) * validatorCount_)); - context.validatorCount = validatorCount_; - - if (allOf_.schemas) - CreateSchemaValidators(context, allOf_); - - if (anyOf_.schemas) - CreateSchemaValidators(context, anyOf_); - - if (oneOf_.schemas) - CreateSchemaValidators(context, oneOf_); - - if (not_) - context.validators[notValidatorIndex_] = context.factory.CreateSchemaValidator(*not_); - - if (hasSchemaDependencies_) { - for (SizeType i = 0; i < propertyCount_; i++) - if (properties_[i].dependenciesSchema) - context.validators[properties_[i].dependenciesValidatorIndex] = context.factory.CreateSchemaValidator(*properties_[i].dependenciesSchema); - } - } - - return true; - } - - void CreateSchemaValidators(Context& context, const SchemaArray& schemas) const { - for (SizeType i = 0; i < schemas.count; i++) - context.validators[schemas.begin + i] = context.factory.CreateSchemaValidator(*schemas.schemas[i]); - } - - // O(n) - bool FindPropertyIndex(const ValueType& name, SizeType* outIndex) const { - SizeType len = name.GetStringLength(); - const Ch* str = name.GetString(); - for (SizeType index = 0; index < propertyCount_; index++) - if (properties_[index].name.GetStringLength() == len && - (std::memcmp(properties_[index].name.GetString(), str, sizeof(Ch) * len) == 0)) - { - *outIndex = index; - return true; - } - return false; - } - - bool CheckInt(Context& context, int64_t i) const { - if (!(type_ & ((1 << kIntegerSchemaType) | (1 << kNumberSchemaType)))) { - DisallowedType(context, GetIntegerString()); - CEREAL_RAPIDJSON_INVALID_KEYWORD_RETURN(GetTypeString()); - } - - if (!minimum_.IsNull()) { - if (minimum_.IsInt64()) { - if (exclusiveMinimum_ ? i <= minimum_.GetInt64() : i < minimum_.GetInt64()) { - context.error_handler.BelowMinimum(i, minimum_, exclusiveMinimum_); - CEREAL_RAPIDJSON_INVALID_KEYWORD_RETURN(GetMinimumString()); - } - } - else if (minimum_.IsUint64()) { - context.error_handler.BelowMinimum(i, minimum_, exclusiveMinimum_); - CEREAL_RAPIDJSON_INVALID_KEYWORD_RETURN(GetMinimumString()); // i <= max(int64_t) < minimum.GetUint64() - } - else if (!CheckDoubleMinimum(context, static_cast(i))) - return false; - } - - if (!maximum_.IsNull()) { - if (maximum_.IsInt64()) { - if (exclusiveMaximum_ ? i >= maximum_.GetInt64() : i > maximum_.GetInt64()) { - context.error_handler.AboveMaximum(i, maximum_, exclusiveMaximum_); - CEREAL_RAPIDJSON_INVALID_KEYWORD_RETURN(GetMaximumString()); - } - } - else if (maximum_.IsUint64()) { } - /* do nothing */ // i <= max(int64_t) < maximum_.GetUint64() - else if (!CheckDoubleMaximum(context, static_cast(i))) - return false; - } - - if (!multipleOf_.IsNull()) { - if (multipleOf_.IsUint64()) { - if (static_cast(i >= 0 ? i : -i) % multipleOf_.GetUint64() != 0) { - context.error_handler.NotMultipleOf(i, multipleOf_); - CEREAL_RAPIDJSON_INVALID_KEYWORD_RETURN(GetMultipleOfString()); - } - } - else if (!CheckDoubleMultipleOf(context, static_cast(i))) - return false; - } - - return true; - } - - bool CheckUint(Context& context, uint64_t i) const { - if (!(type_ & ((1 << kIntegerSchemaType) | (1 << kNumberSchemaType)))) { - DisallowedType(context, GetIntegerString()); - CEREAL_RAPIDJSON_INVALID_KEYWORD_RETURN(GetTypeString()); - } - - if (!minimum_.IsNull()) { - if (minimum_.IsUint64()) { - if (exclusiveMinimum_ ? i <= minimum_.GetUint64() : i < minimum_.GetUint64()) { - context.error_handler.BelowMinimum(i, minimum_, exclusiveMinimum_); - CEREAL_RAPIDJSON_INVALID_KEYWORD_RETURN(GetMinimumString()); - } - } - else if (minimum_.IsInt64()) - /* do nothing */; // i >= 0 > minimum.Getint64() - else if (!CheckDoubleMinimum(context, static_cast(i))) - return false; - } - - if (!maximum_.IsNull()) { - if (maximum_.IsUint64()) { - if (exclusiveMaximum_ ? i >= maximum_.GetUint64() : i > maximum_.GetUint64()) { - context.error_handler.AboveMaximum(i, maximum_, exclusiveMaximum_); - CEREAL_RAPIDJSON_INVALID_KEYWORD_RETURN(GetMaximumString()); - } - } - else if (maximum_.IsInt64()) { - context.error_handler.AboveMaximum(i, maximum_, exclusiveMaximum_); - CEREAL_RAPIDJSON_INVALID_KEYWORD_RETURN(GetMaximumString()); // i >= 0 > maximum_ - } - else if (!CheckDoubleMaximum(context, static_cast(i))) - return false; - } - - if (!multipleOf_.IsNull()) { - if (multipleOf_.IsUint64()) { - if (i % multipleOf_.GetUint64() != 0) { - context.error_handler.NotMultipleOf(i, multipleOf_); - CEREAL_RAPIDJSON_INVALID_KEYWORD_RETURN(GetMultipleOfString()); - } - } - else if (!CheckDoubleMultipleOf(context, static_cast(i))) - return false; - } - - return true; - } - - bool CheckDoubleMinimum(Context& context, double d) const { - if (exclusiveMinimum_ ? d <= minimum_.GetDouble() : d < minimum_.GetDouble()) { - context.error_handler.BelowMinimum(d, minimum_, exclusiveMinimum_); - CEREAL_RAPIDJSON_INVALID_KEYWORD_RETURN(GetMinimumString()); - } - return true; - } - - bool CheckDoubleMaximum(Context& context, double d) const { - if (exclusiveMaximum_ ? d >= maximum_.GetDouble() : d > maximum_.GetDouble()) { - context.error_handler.AboveMaximum(d, maximum_, exclusiveMaximum_); - CEREAL_RAPIDJSON_INVALID_KEYWORD_RETURN(GetMaximumString()); - } - return true; - } - - bool CheckDoubleMultipleOf(Context& context, double d) const { - double a = std::abs(d), b = std::abs(multipleOf_.GetDouble()); - double q = std::floor(a / b); - double r = a - q * b; - if (r > 0.0) { - context.error_handler.NotMultipleOf(d, multipleOf_); - CEREAL_RAPIDJSON_INVALID_KEYWORD_RETURN(GetMultipleOfString()); - } - return true; - } - - void DisallowedType(Context& context, const ValueType& actualType) const { - ErrorHandler& eh = context.error_handler; - eh.StartDisallowedType(); - - if (type_ & (1 << kNullSchemaType)) eh.AddExpectedType(GetNullString()); - if (type_ & (1 << kBooleanSchemaType)) eh.AddExpectedType(GetBooleanString()); - if (type_ & (1 << kObjectSchemaType)) eh.AddExpectedType(GetObjectString()); - if (type_ & (1 << kArraySchemaType)) eh.AddExpectedType(GetArrayString()); - if (type_ & (1 << kStringSchemaType)) eh.AddExpectedType(GetStringString()); - - if (type_ & (1 << kNumberSchemaType)) eh.AddExpectedType(GetNumberString()); - else if (type_ & (1 << kIntegerSchemaType)) eh.AddExpectedType(GetIntegerString()); - - eh.EndDisallowedType(actualType); - } - - struct Property { - Property() : schema(), dependenciesSchema(), dependenciesValidatorIndex(), dependencies(), required(false) {} - ~Property() { AllocatorType::Free(dependencies); } - SValue name; - const SchemaType* schema; - const SchemaType* dependenciesSchema; - SizeType dependenciesValidatorIndex; - bool* dependencies; - bool required; - }; - - struct PatternProperty { - PatternProperty() : schema(), pattern() {} - ~PatternProperty() { - if (pattern) { - pattern->~RegexType(); - AllocatorType::Free(pattern); - } - } - const SchemaType* schema; - RegexType* pattern; - }; - - AllocatorType* allocator_; - SValue uri_; - PointerType pointer_; - const SchemaType* typeless_; - uint64_t* enum_; - SizeType enumCount_; - SchemaArray allOf_; - SchemaArray anyOf_; - SchemaArray oneOf_; - const SchemaType* not_; - unsigned type_; // bitmask of kSchemaType - SizeType validatorCount_; - SizeType notValidatorIndex_; - - Property* properties_; - const SchemaType* additionalPropertiesSchema_; - PatternProperty* patternProperties_; - SizeType patternPropertyCount_; - SizeType propertyCount_; - SizeType minProperties_; - SizeType maxProperties_; - bool additionalProperties_; - bool hasDependencies_; - bool hasRequired_; - bool hasSchemaDependencies_; - - const SchemaType* additionalItemsSchema_; - const SchemaType* itemsList_; - const SchemaType** itemsTuple_; - SizeType itemsTupleCount_; - SizeType minItems_; - SizeType maxItems_; - bool additionalItems_; - bool uniqueItems_; - - RegexType* pattern_; - SizeType minLength_; - SizeType maxLength_; - - SValue minimum_; - SValue maximum_; - SValue multipleOf_; - bool exclusiveMinimum_; - bool exclusiveMaximum_; - - SizeType defaultValueLength_; -}; - -template -struct TokenHelper { - CEREAL_RAPIDJSON_FORCEINLINE static void AppendIndexToken(Stack& documentStack, SizeType index) { - *documentStack.template Push() = '/'; - char buffer[21]; - size_t length = static_cast((sizeof(SizeType) == 4 ? u32toa(index, buffer) : u64toa(index, buffer)) - buffer); - for (size_t i = 0; i < length; i++) - *documentStack.template Push() = static_cast(buffer[i]); - } -}; - -// Partial specialized version for char to prevent buffer copying. -template -struct TokenHelper { - CEREAL_RAPIDJSON_FORCEINLINE static void AppendIndexToken(Stack& documentStack, SizeType index) { - if (sizeof(SizeType) == 4) { - char *buffer = documentStack.template Push(1 + 10); // '/' + uint - *buffer++ = '/'; - const char* end = internal::u32toa(index, buffer); - documentStack.template Pop(static_cast(10 - (end - buffer))); - } - else { - char *buffer = documentStack.template Push(1 + 20); // '/' + uint64 - *buffer++ = '/'; - const char* end = internal::u64toa(index, buffer); - documentStack.template Pop(static_cast(20 - (end - buffer))); - } - } -}; - -} // namespace internal - -/////////////////////////////////////////////////////////////////////////////// -// IGenericRemoteSchemaDocumentProvider - -template -class IGenericRemoteSchemaDocumentProvider { -public: - typedef typename SchemaDocumentType::Ch Ch; - - virtual ~IGenericRemoteSchemaDocumentProvider() {} - virtual const SchemaDocumentType* GetRemoteDocument(const Ch* uri, SizeType length) = 0; -}; - -/////////////////////////////////////////////////////////////////////////////// -// GenericSchemaDocument - -//! JSON schema document. -/*! - A JSON schema document is a compiled version of a JSON schema. - It is basically a tree of internal::Schema. - - \note This is an immutable class (i.e. its instance cannot be modified after construction). - \tparam ValueT Type of JSON value (e.g. \c Value ), which also determine the encoding. - \tparam Allocator Allocator type for allocating memory of this document. -*/ -template -class GenericSchemaDocument { -public: - typedef ValueT ValueType; - typedef IGenericRemoteSchemaDocumentProvider IRemoteSchemaDocumentProviderType; - typedef Allocator AllocatorType; - typedef typename ValueType::EncodingType EncodingType; - typedef typename EncodingType::Ch Ch; - typedef internal::Schema SchemaType; - typedef GenericPointer PointerType; - typedef GenericValue URIType; - friend class internal::Schema; - template - friend class GenericSchemaValidator; - - //! Constructor. - /*! - Compile a JSON document into schema document. - - \param document A JSON document as source. - \param uri The base URI of this schema document for purposes of violation reporting. - \param uriLength Length of \c name, in code points. - \param remoteProvider An optional remote schema document provider for resolving remote reference. Can be null. - \param allocator An optional allocator instance for allocating memory. Can be null. - */ - explicit GenericSchemaDocument(const ValueType& document, const Ch* uri = 0, SizeType uriLength = 0, - IRemoteSchemaDocumentProviderType* remoteProvider = 0, Allocator* allocator = 0) : - remoteProvider_(remoteProvider), - allocator_(allocator), - ownAllocator_(), - root_(), - typeless_(), - schemaMap_(allocator, kInitialSchemaMapSize), - schemaRef_(allocator, kInitialSchemaRefSize) - { - if (!allocator_) - ownAllocator_ = allocator_ = CEREAL_RAPIDJSON_NEW(Allocator)(); - - Ch noUri[1] = {0}; - uri_.SetString(uri ? uri : noUri, uriLength, *allocator_); - - typeless_ = static_cast(allocator_->Malloc(sizeof(SchemaType))); - new (typeless_) SchemaType(this, PointerType(), ValueType(kObjectType).Move(), ValueType(kObjectType).Move(), allocator_); - - // Generate root schema, it will call CreateSchema() to create sub-schemas, - // And call AddRefSchema() if there are $ref. - CreateSchemaRecursive(&root_, PointerType(), document, document); - - // Resolve $ref - while (!schemaRef_.Empty()) { - SchemaRefEntry* refEntry = schemaRef_.template Pop(1); - if (const SchemaType* s = GetSchema(refEntry->target)) { - if (refEntry->schema) - *refEntry->schema = s; - - // Create entry in map if not exist - if (!GetSchema(refEntry->source)) { - new (schemaMap_.template Push()) SchemaEntry(refEntry->source, const_cast(s), false, allocator_); - } - } - else if (refEntry->schema) - *refEntry->schema = typeless_; - - refEntry->~SchemaRefEntry(); - } - - CEREAL_RAPIDJSON_ASSERT(root_ != 0); - - schemaRef_.ShrinkToFit(); // Deallocate all memory for ref - } - -#if CEREAL_RAPIDJSON_HAS_CXX11_RVALUE_REFS - //! Move constructor in C++11 - GenericSchemaDocument(GenericSchemaDocument&& rhs) CEREAL_RAPIDJSON_NOEXCEPT : - remoteProvider_(rhs.remoteProvider_), - allocator_(rhs.allocator_), - ownAllocator_(rhs.ownAllocator_), - root_(rhs.root_), - typeless_(rhs.typeless_), - schemaMap_(std::move(rhs.schemaMap_)), - schemaRef_(std::move(rhs.schemaRef_)), - uri_(std::move(rhs.uri_)) - { - rhs.remoteProvider_ = 0; - rhs.allocator_ = 0; - rhs.ownAllocator_ = 0; - rhs.typeless_ = 0; - } -#endif - - //! Destructor - ~GenericSchemaDocument() { - while (!schemaMap_.Empty()) - schemaMap_.template Pop(1)->~SchemaEntry(); - - if (typeless_) { - typeless_->~SchemaType(); - Allocator::Free(typeless_); - } - - CEREAL_RAPIDJSON_DELETE(ownAllocator_); - } - - const URIType& GetURI() const { return uri_; } - - //! Get the root schema. - const SchemaType& GetRoot() const { return *root_; } - -private: - //! Prohibit copying - GenericSchemaDocument(const GenericSchemaDocument&); - //! Prohibit assignment - GenericSchemaDocument& operator=(const GenericSchemaDocument&); - - struct SchemaRefEntry { - SchemaRefEntry(const PointerType& s, const PointerType& t, const SchemaType** outSchema, Allocator *allocator) : source(s, allocator), target(t, allocator), schema(outSchema) {} - PointerType source; - PointerType target; - const SchemaType** schema; - }; - - struct SchemaEntry { - SchemaEntry(const PointerType& p, SchemaType* s, bool o, Allocator* allocator) : pointer(p, allocator), schema(s), owned(o) {} - ~SchemaEntry() { - if (owned) { - schema->~SchemaType(); - Allocator::Free(schema); - } - } - PointerType pointer; - SchemaType* schema; - bool owned; - }; - - void CreateSchemaRecursive(const SchemaType** schema, const PointerType& pointer, const ValueType& v, const ValueType& document) { - if (schema) - *schema = typeless_; - - if (v.GetType() == kObjectType) { - const SchemaType* s = GetSchema(pointer); - if (!s) - CreateSchema(schema, pointer, v, document); - - for (typename ValueType::ConstMemberIterator itr = v.MemberBegin(); itr != v.MemberEnd(); ++itr) - CreateSchemaRecursive(0, pointer.Append(itr->name, allocator_), itr->value, document); - } - else if (v.GetType() == kArrayType) - for (SizeType i = 0; i < v.Size(); i++) - CreateSchemaRecursive(0, pointer.Append(i, allocator_), v[i], document); - } - - void CreateSchema(const SchemaType** schema, const PointerType& pointer, const ValueType& v, const ValueType& document) { - CEREAL_RAPIDJSON_ASSERT(pointer.IsValid()); - if (v.IsObject()) { - if (!HandleRefSchema(pointer, schema, v, document)) { - SchemaType* s = new (allocator_->Malloc(sizeof(SchemaType))) SchemaType(this, pointer, v, document, allocator_); - new (schemaMap_.template Push()) SchemaEntry(pointer, s, true, allocator_); - if (schema) - *schema = s; - } - } - } - - bool HandleRefSchema(const PointerType& source, const SchemaType** schema, const ValueType& v, const ValueType& document) { - static const Ch kRefString[] = { '$', 'r', 'e', 'f', '\0' }; - static const ValueType kRefValue(kRefString, 4); - - typename ValueType::ConstMemberIterator itr = v.FindMember(kRefValue); - if (itr == v.MemberEnd()) - return false; - - if (itr->value.IsString()) { - SizeType len = itr->value.GetStringLength(); - if (len > 0) { - const Ch* s = itr->value.GetString(); - SizeType i = 0; - while (i < len && s[i] != '#') // Find the first # - i++; - - if (i > 0) { // Remote reference, resolve immediately - if (remoteProvider_) { - if (const GenericSchemaDocument* remoteDocument = remoteProvider_->GetRemoteDocument(s, i)) { - PointerType pointer(&s[i], len - i, allocator_); - if (pointer.IsValid()) { - if (const SchemaType* sc = remoteDocument->GetSchema(pointer)) { - if (schema) - *schema = sc; - new (schemaMap_.template Push()) SchemaEntry(source, const_cast(sc), false, allocator_); - return true; - } - } - } - } - } - else if (s[i] == '#') { // Local reference, defer resolution - PointerType pointer(&s[i], len - i, allocator_); - if (pointer.IsValid()) { - if (const ValueType* nv = pointer.Get(document)) - if (HandleRefSchema(source, schema, *nv, document)) - return true; - - new (schemaRef_.template Push()) SchemaRefEntry(source, pointer, schema, allocator_); - return true; - } - } - } - } - return false; - } - - const SchemaType* GetSchema(const PointerType& pointer) const { - for (const SchemaEntry* target = schemaMap_.template Bottom(); target != schemaMap_.template End(); ++target) - if (pointer == target->pointer) - return target->schema; - return 0; - } - - PointerType GetPointer(const SchemaType* schema) const { - for (const SchemaEntry* target = schemaMap_.template Bottom(); target != schemaMap_.template End(); ++target) - if (schema == target->schema) - return target->pointer; - return PointerType(); - } - - const SchemaType* GetTypeless() const { return typeless_; } - - static const size_t kInitialSchemaMapSize = 64; - static const size_t kInitialSchemaRefSize = 64; - - IRemoteSchemaDocumentProviderType* remoteProvider_; - Allocator *allocator_; - Allocator *ownAllocator_; - const SchemaType* root_; //!< Root schema. - SchemaType* typeless_; - internal::Stack schemaMap_; // Stores created Pointer -> Schemas - internal::Stack schemaRef_; // Stores Pointer from $ref and schema which holds the $ref - URIType uri_; -}; - -//! GenericSchemaDocument using Value type. -typedef GenericSchemaDocument SchemaDocument; -//! IGenericRemoteSchemaDocumentProvider using SchemaDocument. -typedef IGenericRemoteSchemaDocumentProvider IRemoteSchemaDocumentProvider; - -/////////////////////////////////////////////////////////////////////////////// -// GenericSchemaValidator - -//! JSON Schema Validator. -/*! - A SAX style JSON schema validator. - It uses a \c GenericSchemaDocument to validate SAX events. - It delegates the incoming SAX events to an output handler. - The default output handler does nothing. - It can be reused multiple times by calling \c Reset(). - - \tparam SchemaDocumentType Type of schema document. - \tparam OutputHandler Type of output handler. Default handler does nothing. - \tparam StateAllocator Allocator for storing the internal validation states. -*/ -template < - typename SchemaDocumentType, - typename OutputHandler = BaseReaderHandler, - typename StateAllocator = CrtAllocator> -class GenericSchemaValidator : - public internal::ISchemaStateFactory, - public internal::ISchemaValidator, - public internal::IValidationErrorHandler -{ -public: - typedef typename SchemaDocumentType::SchemaType SchemaType; - typedef typename SchemaDocumentType::PointerType PointerType; - typedef typename SchemaType::EncodingType EncodingType; - typedef typename SchemaType::SValue SValue; - typedef typename EncodingType::Ch Ch; - typedef GenericStringRef StringRefType; - typedef GenericValue ValueType; - - //! Constructor without output handler. - /*! - \param schemaDocument The schema document to conform to. - \param allocator Optional allocator for storing internal validation states. - \param schemaStackCapacity Optional initial capacity of schema path stack. - \param documentStackCapacity Optional initial capacity of document path stack. - */ - GenericSchemaValidator( - const SchemaDocumentType& schemaDocument, - StateAllocator* allocator = 0, - size_t schemaStackCapacity = kDefaultSchemaStackCapacity, - size_t documentStackCapacity = kDefaultDocumentStackCapacity) - : - schemaDocument_(&schemaDocument), - root_(schemaDocument.GetRoot()), - stateAllocator_(allocator), - ownStateAllocator_(0), - schemaStack_(allocator, schemaStackCapacity), - documentStack_(allocator, documentStackCapacity), - outputHandler_(0), - error_(kObjectType), - currentError_(), - missingDependents_(), - valid_(true) -#if CEREAL_RAPIDJSON_SCHEMA_VERBOSE - , depth_(0) -#endif - { - } - - //! Constructor with output handler. - /*! - \param schemaDocument The schema document to conform to. - \param allocator Optional allocator for storing internal validation states. - \param schemaStackCapacity Optional initial capacity of schema path stack. - \param documentStackCapacity Optional initial capacity of document path stack. - */ - GenericSchemaValidator( - const SchemaDocumentType& schemaDocument, - OutputHandler& outputHandler, - StateAllocator* allocator = 0, - size_t schemaStackCapacity = kDefaultSchemaStackCapacity, - size_t documentStackCapacity = kDefaultDocumentStackCapacity) - : - schemaDocument_(&schemaDocument), - root_(schemaDocument.GetRoot()), - stateAllocator_(allocator), - ownStateAllocator_(0), - schemaStack_(allocator, schemaStackCapacity), - documentStack_(allocator, documentStackCapacity), - outputHandler_(&outputHandler), - error_(kObjectType), - currentError_(), - missingDependents_(), - valid_(true) -#if CEREAL_RAPIDJSON_SCHEMA_VERBOSE - , depth_(0) -#endif - { - } - - //! Destructor. - ~GenericSchemaValidator() { - Reset(); - CEREAL_RAPIDJSON_DELETE(ownStateAllocator_); - } - - //! Reset the internal states. - void Reset() { - while (!schemaStack_.Empty()) - PopSchema(); - documentStack_.Clear(); - error_.SetObject(); - currentError_.SetNull(); - missingDependents_.SetNull(); - valid_ = true; - } - - //! Checks whether the current state is valid. - // Implementation of ISchemaValidator - virtual bool IsValid() const { return valid_; } - - //! Gets the error object. - ValueType& GetError() { return error_; } - const ValueType& GetError() const { return error_; } - - //! Gets the JSON pointer pointed to the invalid schema. - PointerType GetInvalidSchemaPointer() const { - return schemaStack_.Empty() ? PointerType() : CurrentSchema().GetPointer(); - } - - //! Gets the keyword of invalid schema. - const Ch* GetInvalidSchemaKeyword() const { - return schemaStack_.Empty() ? 0 : CurrentContext().invalidKeyword; - } - - //! Gets the JSON pointer pointed to the invalid value. - PointerType GetInvalidDocumentPointer() const { - if (documentStack_.Empty()) { - return PointerType(); - } - else { - return PointerType(documentStack_.template Bottom(), documentStack_.GetSize() / sizeof(Ch)); - } - } - - void NotMultipleOf(int64_t actual, const SValue& expected) { - AddNumberError(SchemaType::GetMultipleOfString(), ValueType(actual).Move(), expected); - } - void NotMultipleOf(uint64_t actual, const SValue& expected) { - AddNumberError(SchemaType::GetMultipleOfString(), ValueType(actual).Move(), expected); - } - void NotMultipleOf(double actual, const SValue& expected) { - AddNumberError(SchemaType::GetMultipleOfString(), ValueType(actual).Move(), expected); - } - void AboveMaximum(int64_t actual, const SValue& expected, bool exclusive) { - AddNumberError(SchemaType::GetMaximumString(), ValueType(actual).Move(), expected, - exclusive ? &SchemaType::GetExclusiveMaximumString : 0); - } - void AboveMaximum(uint64_t actual, const SValue& expected, bool exclusive) { - AddNumberError(SchemaType::GetMaximumString(), ValueType(actual).Move(), expected, - exclusive ? &SchemaType::GetExclusiveMaximumString : 0); - } - void AboveMaximum(double actual, const SValue& expected, bool exclusive) { - AddNumberError(SchemaType::GetMaximumString(), ValueType(actual).Move(), expected, - exclusive ? &SchemaType::GetExclusiveMaximumString : 0); - } - void BelowMinimum(int64_t actual, const SValue& expected, bool exclusive) { - AddNumberError(SchemaType::GetMinimumString(), ValueType(actual).Move(), expected, - exclusive ? &SchemaType::GetExclusiveMinimumString : 0); - } - void BelowMinimum(uint64_t actual, const SValue& expected, bool exclusive) { - AddNumberError(SchemaType::GetMinimumString(), ValueType(actual).Move(), expected, - exclusive ? &SchemaType::GetExclusiveMinimumString : 0); - } - void BelowMinimum(double actual, const SValue& expected, bool exclusive) { - AddNumberError(SchemaType::GetMinimumString(), ValueType(actual).Move(), expected, - exclusive ? &SchemaType::GetExclusiveMinimumString : 0); - } - - void TooLong(const Ch* str, SizeType length, SizeType expected) { - AddNumberError(SchemaType::GetMaxLengthString(), - ValueType(str, length, GetStateAllocator()).Move(), SValue(expected).Move()); - } - void TooShort(const Ch* str, SizeType length, SizeType expected) { - AddNumberError(SchemaType::GetMinLengthString(), - ValueType(str, length, GetStateAllocator()).Move(), SValue(expected).Move()); - } - void DoesNotMatch(const Ch* str, SizeType length) { - currentError_.SetObject(); - currentError_.AddMember(GetActualString(), ValueType(str, length, GetStateAllocator()).Move(), GetStateAllocator()); - AddCurrentError(SchemaType::GetPatternString()); - } - - void DisallowedItem(SizeType index) { - currentError_.SetObject(); - currentError_.AddMember(GetDisallowedString(), ValueType(index).Move(), GetStateAllocator()); - AddCurrentError(SchemaType::GetAdditionalItemsString(), true); - } - void TooFewItems(SizeType actualCount, SizeType expectedCount) { - AddNumberError(SchemaType::GetMinItemsString(), - ValueType(actualCount).Move(), SValue(expectedCount).Move()); - } - void TooManyItems(SizeType actualCount, SizeType expectedCount) { - AddNumberError(SchemaType::GetMaxItemsString(), - ValueType(actualCount).Move(), SValue(expectedCount).Move()); - } - void DuplicateItems(SizeType index1, SizeType index2) { - ValueType duplicates(kArrayType); - duplicates.PushBack(index1, GetStateAllocator()); - duplicates.PushBack(index2, GetStateAllocator()); - currentError_.SetObject(); - currentError_.AddMember(GetDuplicatesString(), duplicates, GetStateAllocator()); - AddCurrentError(SchemaType::GetUniqueItemsString(), true); - } - - void TooManyProperties(SizeType actualCount, SizeType expectedCount) { - AddNumberError(SchemaType::GetMaxPropertiesString(), - ValueType(actualCount).Move(), SValue(expectedCount).Move()); - } - void TooFewProperties(SizeType actualCount, SizeType expectedCount) { - AddNumberError(SchemaType::GetMinPropertiesString(), - ValueType(actualCount).Move(), SValue(expectedCount).Move()); - } - void StartMissingProperties() { - currentError_.SetArray(); - } - void AddMissingProperty(const SValue& name) { - currentError_.PushBack(ValueType(name, GetStateAllocator()).Move(), GetStateAllocator()); - } - bool EndMissingProperties() { - if (currentError_.Empty()) - return false; - ValueType error(kObjectType); - error.AddMember(GetMissingString(), currentError_, GetStateAllocator()); - currentError_ = error; - AddCurrentError(SchemaType::GetRequiredString()); - return true; - } - void PropertyViolations(ISchemaValidator** subvalidators, SizeType count) { - for (SizeType i = 0; i < count; ++i) - MergeError(static_cast(subvalidators[i])->GetError()); - } - void DisallowedProperty(const Ch* name, SizeType length) { - currentError_.SetObject(); - currentError_.AddMember(GetDisallowedString(), ValueType(name, length, GetStateAllocator()).Move(), GetStateAllocator()); - AddCurrentError(SchemaType::GetAdditionalPropertiesString(), true); - } - - void StartDependencyErrors() { - currentError_.SetObject(); - } - void StartMissingDependentProperties() { - missingDependents_.SetArray(); - } - void AddMissingDependentProperty(const SValue& targetName) { - missingDependents_.PushBack(ValueType(targetName, GetStateAllocator()).Move(), GetStateAllocator()); - } - void EndMissingDependentProperties(const SValue& sourceName) { - if (!missingDependents_.Empty()) - currentError_.AddMember(ValueType(sourceName, GetStateAllocator()).Move(), - missingDependents_, GetStateAllocator()); - } - void AddDependencySchemaError(const SValue& sourceName, ISchemaValidator* subvalidator) { - currentError_.AddMember(ValueType(sourceName, GetStateAllocator()).Move(), - static_cast(subvalidator)->GetError(), GetStateAllocator()); - } - bool EndDependencyErrors() { - if (currentError_.ObjectEmpty()) - return false; - ValueType error(kObjectType); - error.AddMember(GetErrorsString(), currentError_, GetStateAllocator()); - currentError_ = error; - AddCurrentError(SchemaType::GetDependenciesString()); - return true; - } - - void DisallowedValue() { - currentError_.SetObject(); - AddCurrentError(SchemaType::GetEnumString()); - } - void StartDisallowedType() { - currentError_.SetArray(); - } - void AddExpectedType(const typename SchemaType::ValueType& expectedType) { - currentError_.PushBack(ValueType(expectedType, GetStateAllocator()).Move(), GetStateAllocator()); - } - void EndDisallowedType(const typename SchemaType::ValueType& actualType) { - ValueType error(kObjectType); - error.AddMember(GetExpectedString(), currentError_, GetStateAllocator()); - error.AddMember(GetActualString(), ValueType(actualType, GetStateAllocator()).Move(), GetStateAllocator()); - currentError_ = error; - AddCurrentError(SchemaType::GetTypeString()); - } - void NotAllOf(ISchemaValidator** subvalidators, SizeType count) { - for (SizeType i = 0; i < count; ++i) { - MergeError(static_cast(subvalidators[i])->GetError()); - } - } - void NoneOf(ISchemaValidator** subvalidators, SizeType count) { - AddErrorArray(SchemaType::GetAnyOfString(), subvalidators, count); - } - void NotOneOf(ISchemaValidator** subvalidators, SizeType count) { - AddErrorArray(SchemaType::GetOneOfString(), subvalidators, count); - } - void Disallowed() { - currentError_.SetObject(); - AddCurrentError(SchemaType::GetNotString()); - } - -#define CEREAL_RAPIDJSON_STRING_(name, ...) \ - static const StringRefType& Get##name##String() {\ - static const Ch s[] = { __VA_ARGS__, '\0' };\ - static const StringRefType v(s, static_cast(sizeof(s) / sizeof(Ch) - 1)); \ - return v;\ - } - - CEREAL_RAPIDJSON_STRING_(InstanceRef, 'i', 'n', 's', 't', 'a', 'n', 'c', 'e', 'R', 'e', 'f') - CEREAL_RAPIDJSON_STRING_(SchemaRef, 's', 'c', 'h', 'e', 'm', 'a', 'R', 'e', 'f') - CEREAL_RAPIDJSON_STRING_(Expected, 'e', 'x', 'p', 'e', 'c', 't', 'e', 'd') - CEREAL_RAPIDJSON_STRING_(Actual, 'a', 'c', 't', 'u', 'a', 'l') - CEREAL_RAPIDJSON_STRING_(Disallowed, 'd', 'i', 's', 'a', 'l', 'l', 'o', 'w', 'e', 'd') - CEREAL_RAPIDJSON_STRING_(Missing, 'm', 'i', 's', 's', 'i', 'n', 'g') - CEREAL_RAPIDJSON_STRING_(Errors, 'e', 'r', 'r', 'o', 'r', 's') - CEREAL_RAPIDJSON_STRING_(Duplicates, 'd', 'u', 'p', 'l', 'i', 'c', 'a', 't', 'e', 's') - -#undef CEREAL_RAPIDJSON_STRING_ - -#if CEREAL_RAPIDJSON_SCHEMA_VERBOSE -#define CEREAL_RAPIDJSON_SCHEMA_HANDLE_BEGIN_VERBOSE_() \ -CEREAL_RAPIDJSON_MULTILINEMACRO_BEGIN\ - *documentStack_.template Push() = '\0';\ - documentStack_.template Pop(1);\ - internal::PrintInvalidDocument(documentStack_.template Bottom());\ -CEREAL_RAPIDJSON_MULTILINEMACRO_END -#else -#define CEREAL_RAPIDJSON_SCHEMA_HANDLE_BEGIN_VERBOSE_() -#endif - -#define CEREAL_RAPIDJSON_SCHEMA_HANDLE_BEGIN_(method, arg1)\ - if (!valid_) return false; \ - if (!BeginValue() || !CurrentSchema().method arg1) {\ - CEREAL_RAPIDJSON_SCHEMA_HANDLE_BEGIN_VERBOSE_();\ - return valid_ = false;\ - } - -#define CEREAL_RAPIDJSON_SCHEMA_HANDLE_PARALLEL_(method, arg2)\ - for (Context* context = schemaStack_.template Bottom(); context != schemaStack_.template End(); context++) {\ - if (context->hasher)\ - static_cast(context->hasher)->method arg2;\ - if (context->validators)\ - for (SizeType i_ = 0; i_ < context->validatorCount; i_++)\ - static_cast(context->validators[i_])->method arg2;\ - if (context->patternPropertiesValidators)\ - for (SizeType i_ = 0; i_ < context->patternPropertiesValidatorCount; i_++)\ - static_cast(context->patternPropertiesValidators[i_])->method arg2;\ - } - -#define CEREAL_RAPIDJSON_SCHEMA_HANDLE_END_(method, arg2)\ - return valid_ = EndValue() && (!outputHandler_ || outputHandler_->method arg2) - -#define CEREAL_RAPIDJSON_SCHEMA_HANDLE_VALUE_(method, arg1, arg2) \ - CEREAL_RAPIDJSON_SCHEMA_HANDLE_BEGIN_ (method, arg1);\ - CEREAL_RAPIDJSON_SCHEMA_HANDLE_PARALLEL_(method, arg2);\ - CEREAL_RAPIDJSON_SCHEMA_HANDLE_END_ (method, arg2) - - bool Null() { CEREAL_RAPIDJSON_SCHEMA_HANDLE_VALUE_(Null, (CurrentContext()), ( )); } - bool Bool(bool b) { CEREAL_RAPIDJSON_SCHEMA_HANDLE_VALUE_(Bool, (CurrentContext(), b), (b)); } - bool Int(int i) { CEREAL_RAPIDJSON_SCHEMA_HANDLE_VALUE_(Int, (CurrentContext(), i), (i)); } - bool Uint(unsigned u) { CEREAL_RAPIDJSON_SCHEMA_HANDLE_VALUE_(Uint, (CurrentContext(), u), (u)); } - bool Int64(int64_t i) { CEREAL_RAPIDJSON_SCHEMA_HANDLE_VALUE_(Int64, (CurrentContext(), i), (i)); } - bool Uint64(uint64_t u) { CEREAL_RAPIDJSON_SCHEMA_HANDLE_VALUE_(Uint64, (CurrentContext(), u), (u)); } - bool Double(double d) { CEREAL_RAPIDJSON_SCHEMA_HANDLE_VALUE_(Double, (CurrentContext(), d), (d)); } - bool RawNumber(const Ch* str, SizeType length, bool copy) - { CEREAL_RAPIDJSON_SCHEMA_HANDLE_VALUE_(String, (CurrentContext(), str, length, copy), (str, length, copy)); } - bool String(const Ch* str, SizeType length, bool copy) - { CEREAL_RAPIDJSON_SCHEMA_HANDLE_VALUE_(String, (CurrentContext(), str, length, copy), (str, length, copy)); } - - bool StartObject() { - CEREAL_RAPIDJSON_SCHEMA_HANDLE_BEGIN_(StartObject, (CurrentContext())); - CEREAL_RAPIDJSON_SCHEMA_HANDLE_PARALLEL_(StartObject, ()); - return valid_ = !outputHandler_ || outputHandler_->StartObject(); - } - - bool Key(const Ch* str, SizeType len, bool copy) { - if (!valid_) return false; - AppendToken(str, len); - if (!CurrentSchema().Key(CurrentContext(), str, len, copy)) return valid_ = false; - CEREAL_RAPIDJSON_SCHEMA_HANDLE_PARALLEL_(Key, (str, len, copy)); - return valid_ = !outputHandler_ || outputHandler_->Key(str, len, copy); - } - - bool EndObject(SizeType memberCount) { - if (!valid_) return false; - CEREAL_RAPIDJSON_SCHEMA_HANDLE_PARALLEL_(EndObject, (memberCount)); - if (!CurrentSchema().EndObject(CurrentContext(), memberCount)) return valid_ = false; - CEREAL_RAPIDJSON_SCHEMA_HANDLE_END_(EndObject, (memberCount)); - } - - bool StartArray() { - CEREAL_RAPIDJSON_SCHEMA_HANDLE_BEGIN_(StartArray, (CurrentContext())); - CEREAL_RAPIDJSON_SCHEMA_HANDLE_PARALLEL_(StartArray, ()); - return valid_ = !outputHandler_ || outputHandler_->StartArray(); - } - - bool EndArray(SizeType elementCount) { - if (!valid_) return false; - CEREAL_RAPIDJSON_SCHEMA_HANDLE_PARALLEL_(EndArray, (elementCount)); - if (!CurrentSchema().EndArray(CurrentContext(), elementCount)) return valid_ = false; - CEREAL_RAPIDJSON_SCHEMA_HANDLE_END_(EndArray, (elementCount)); - } - -#undef CEREAL_RAPIDJSON_SCHEMA_HANDLE_BEGIN_VERBOSE_ -#undef CEREAL_RAPIDJSON_SCHEMA_HANDLE_BEGIN_ -#undef CEREAL_RAPIDJSON_SCHEMA_HANDLE_PARALLEL_ -#undef CEREAL_RAPIDJSON_SCHEMA_HANDLE_VALUE_ - - // Implementation of ISchemaStateFactory - virtual ISchemaValidator* CreateSchemaValidator(const SchemaType& root) { - return new (GetStateAllocator().Malloc(sizeof(GenericSchemaValidator))) GenericSchemaValidator(*schemaDocument_, root, documentStack_.template Bottom(), documentStack_.GetSize(), -#if CEREAL_RAPIDJSON_SCHEMA_VERBOSE - depth_ + 1, -#endif - &GetStateAllocator()); - } - - virtual void DestroySchemaValidator(ISchemaValidator* validator) { - GenericSchemaValidator* v = static_cast(validator); - v->~GenericSchemaValidator(); - StateAllocator::Free(v); - } - - virtual void* CreateHasher() { - return new (GetStateAllocator().Malloc(sizeof(HasherType))) HasherType(&GetStateAllocator()); - } - - virtual uint64_t GetHashCode(void* hasher) { - return static_cast(hasher)->GetHashCode(); - } - - virtual void DestroryHasher(void* hasher) { - HasherType* h = static_cast(hasher); - h->~HasherType(); - StateAllocator::Free(h); - } - - virtual void* MallocState(size_t size) { - return GetStateAllocator().Malloc(size); - } - - virtual void FreeState(void* p) { - StateAllocator::Free(p); - } - -private: - typedef typename SchemaType::Context Context; - typedef GenericValue, StateAllocator> HashCodeArray; - typedef internal::Hasher HasherType; - - GenericSchemaValidator( - const SchemaDocumentType& schemaDocument, - const SchemaType& root, - const char* basePath, size_t basePathSize, -#if CEREAL_RAPIDJSON_SCHEMA_VERBOSE - unsigned depth, -#endif - StateAllocator* allocator = 0, - size_t schemaStackCapacity = kDefaultSchemaStackCapacity, - size_t documentStackCapacity = kDefaultDocumentStackCapacity) - : - schemaDocument_(&schemaDocument), - root_(root), - stateAllocator_(allocator), - ownStateAllocator_(0), - schemaStack_(allocator, schemaStackCapacity), - documentStack_(allocator, documentStackCapacity), - outputHandler_(0), - error_(kObjectType), - currentError_(), - missingDependents_(), - valid_(true) -#if CEREAL_RAPIDJSON_SCHEMA_VERBOSE - , depth_(depth) -#endif - { - if (basePath && basePathSize) - memcpy(documentStack_.template Push(basePathSize), basePath, basePathSize); - } - - StateAllocator& GetStateAllocator() { - if (!stateAllocator_) - stateAllocator_ = ownStateAllocator_ = CEREAL_RAPIDJSON_NEW(StateAllocator)(); - return *stateAllocator_; - } - - bool BeginValue() { - if (schemaStack_.Empty()) - PushSchema(root_); - else { - if (CurrentContext().inArray) - internal::TokenHelper, Ch>::AppendIndexToken(documentStack_, CurrentContext().arrayElementIndex); - - if (!CurrentSchema().BeginValue(CurrentContext())) - return false; - - SizeType count = CurrentContext().patternPropertiesSchemaCount; - const SchemaType** sa = CurrentContext().patternPropertiesSchemas; - typename Context::PatternValidatorType patternValidatorType = CurrentContext().valuePatternValidatorType; - bool valueUniqueness = CurrentContext().valueUniqueness; - CEREAL_RAPIDJSON_ASSERT(CurrentContext().valueSchema); - PushSchema(*CurrentContext().valueSchema); - - if (count > 0) { - CurrentContext().objectPatternValidatorType = patternValidatorType; - ISchemaValidator**& va = CurrentContext().patternPropertiesValidators; - SizeType& validatorCount = CurrentContext().patternPropertiesValidatorCount; - va = static_cast(MallocState(sizeof(ISchemaValidator*) * count)); - for (SizeType i = 0; i < count; i++) - va[validatorCount++] = CreateSchemaValidator(*sa[i]); - } - - CurrentContext().arrayUniqueness = valueUniqueness; - } - return true; - } - - bool EndValue() { - if (!CurrentSchema().EndValue(CurrentContext())) - return false; - -#if CEREAL_RAPIDJSON_SCHEMA_VERBOSE - GenericStringBuffer sb; - schemaDocument_->GetPointer(&CurrentSchema()).Stringify(sb); - - *documentStack_.template Push() = '\0'; - documentStack_.template Pop(1); - internal::PrintValidatorPointers(depth_, sb.GetString(), documentStack_.template Bottom()); -#endif - - uint64_t h = CurrentContext().arrayUniqueness ? static_cast(CurrentContext().hasher)->GetHashCode() : 0; - - PopSchema(); - - if (!schemaStack_.Empty()) { - Context& context = CurrentContext(); - if (context.valueUniqueness) { - HashCodeArray* a = static_cast(context.arrayElementHashCodes); - if (!a) - CurrentContext().arrayElementHashCodes = a = new (GetStateAllocator().Malloc(sizeof(HashCodeArray))) HashCodeArray(kArrayType); - for (typename HashCodeArray::ConstValueIterator itr = a->Begin(); itr != a->End(); ++itr) - if (itr->GetUint64() == h) { - DuplicateItems(static_cast(itr - a->Begin()), a->Size()); - CEREAL_RAPIDJSON_INVALID_KEYWORD_RETURN(SchemaType::GetUniqueItemsString()); - } - a->PushBack(h, GetStateAllocator()); - } - } - - // Remove the last token of document pointer - while (!documentStack_.Empty() && *documentStack_.template Pop(1) != '/') - ; - - return true; - } - - void AppendToken(const Ch* str, SizeType len) { - documentStack_.template Reserve(1 + len * 2); // worst case all characters are escaped as two characters - *documentStack_.template PushUnsafe() = '/'; - for (SizeType i = 0; i < len; i++) { - if (str[i] == '~') { - *documentStack_.template PushUnsafe() = '~'; - *documentStack_.template PushUnsafe() = '0'; - } - else if (str[i] == '/') { - *documentStack_.template PushUnsafe() = '~'; - *documentStack_.template PushUnsafe() = '1'; - } - else - *documentStack_.template PushUnsafe() = str[i]; - } - } - - CEREAL_RAPIDJSON_FORCEINLINE void PushSchema(const SchemaType& schema) { new (schemaStack_.template Push()) Context(*this, *this, &schema); } - - CEREAL_RAPIDJSON_FORCEINLINE void PopSchema() { - Context* c = schemaStack_.template Pop(1); - if (HashCodeArray* a = static_cast(c->arrayElementHashCodes)) { - a->~HashCodeArray(); - StateAllocator::Free(a); - } - c->~Context(); - } - - void AddErrorLocation(ValueType& result, bool parent) { - GenericStringBuffer sb; - PointerType instancePointer = GetInvalidDocumentPointer(); - ((parent && instancePointer.GetTokenCount() > 0) - ? PointerType(instancePointer.GetTokens(), instancePointer.GetTokenCount() - 1) - : instancePointer).StringifyUriFragment(sb); - ValueType instanceRef(sb.GetString(), static_cast(sb.GetSize() / sizeof(Ch)), - GetStateAllocator()); - result.AddMember(GetInstanceRefString(), instanceRef, GetStateAllocator()); - sb.Clear(); - memcpy(sb.Push(CurrentSchema().GetURI().GetStringLength()), - CurrentSchema().GetURI().GetString(), - CurrentSchema().GetURI().GetStringLength() * sizeof(Ch)); - GetInvalidSchemaPointer().StringifyUriFragment(sb); - ValueType schemaRef(sb.GetString(), static_cast(sb.GetSize() / sizeof(Ch)), - GetStateAllocator()); - result.AddMember(GetSchemaRefString(), schemaRef, GetStateAllocator()); - } - - void AddError(ValueType& keyword, ValueType& error) { - typename ValueType::MemberIterator member = error_.FindMember(keyword); - if (member == error_.MemberEnd()) - error_.AddMember(keyword, error, GetStateAllocator()); - else { - if (member->value.IsObject()) { - ValueType errors(kArrayType); - errors.PushBack(member->value, GetStateAllocator()); - member->value = errors; - } - member->value.PushBack(error, GetStateAllocator()); - } - } - - void AddCurrentError(const typename SchemaType::ValueType& keyword, bool parent = false) { - AddErrorLocation(currentError_, parent); - AddError(ValueType(keyword, GetStateAllocator(), false).Move(), currentError_); - } - - void MergeError(ValueType& other) { - for (typename ValueType::MemberIterator it = other.MemberBegin(), end = other.MemberEnd(); it != end; ++it) { - AddError(it->name, it->value); - } - } - - void AddNumberError(const typename SchemaType::ValueType& keyword, ValueType& actual, const SValue& expected, - const typename SchemaType::ValueType& (*exclusive)() = 0) { - currentError_.SetObject(); - currentError_.AddMember(GetActualString(), actual, GetStateAllocator()); - currentError_.AddMember(GetExpectedString(), ValueType(expected, GetStateAllocator()).Move(), GetStateAllocator()); - if (exclusive) - currentError_.AddMember(ValueType(exclusive(), GetStateAllocator()).Move(), true, GetStateAllocator()); - AddCurrentError(keyword); - } - - void AddErrorArray(const typename SchemaType::ValueType& keyword, - ISchemaValidator** subvalidators, SizeType count) { - ValueType errors(kArrayType); - for (SizeType i = 0; i < count; ++i) - errors.PushBack(static_cast(subvalidators[i])->GetError(), GetStateAllocator()); - currentError_.SetObject(); - currentError_.AddMember(GetErrorsString(), errors, GetStateAllocator()); - AddCurrentError(keyword); - } - - const SchemaType& CurrentSchema() const { return *schemaStack_.template Top()->schema; } - Context& CurrentContext() { return *schemaStack_.template Top(); } - const Context& CurrentContext() const { return *schemaStack_.template Top(); } - - static const size_t kDefaultSchemaStackCapacity = 1024; - static const size_t kDefaultDocumentStackCapacity = 256; - const SchemaDocumentType* schemaDocument_; - const SchemaType& root_; - StateAllocator* stateAllocator_; - StateAllocator* ownStateAllocator_; - internal::Stack schemaStack_; //!< stack to store the current path of schema (BaseSchemaType *) - internal::Stack documentStack_; //!< stack to store the current path of validating document (Ch) - OutputHandler* outputHandler_; - ValueType error_; - ValueType currentError_; - ValueType missingDependents_; - bool valid_; -#if CEREAL_RAPIDJSON_SCHEMA_VERBOSE - unsigned depth_; -#endif -}; - -typedef GenericSchemaValidator SchemaValidator; - -/////////////////////////////////////////////////////////////////////////////// -// SchemaValidatingReader - -//! A helper class for parsing with validation. -/*! - This helper class is a functor, designed as a parameter of \ref GenericDocument::Populate(). - - \tparam parseFlags Combination of \ref ParseFlag. - \tparam InputStream Type of input stream, implementing Stream concept. - \tparam SourceEncoding Encoding of the input stream. - \tparam SchemaDocumentType Type of schema document. - \tparam StackAllocator Allocator type for stack. -*/ -template < - unsigned parseFlags, - typename InputStream, - typename SourceEncoding, - typename SchemaDocumentType = SchemaDocument, - typename StackAllocator = CrtAllocator> -class SchemaValidatingReader { -public: - typedef typename SchemaDocumentType::PointerType PointerType; - typedef typename InputStream::Ch Ch; - typedef GenericValue ValueType; - - //! Constructor - /*! - \param is Input stream. - \param sd Schema document. - */ - SchemaValidatingReader(InputStream& is, const SchemaDocumentType& sd) : is_(is), sd_(sd), invalidSchemaKeyword_(), error_(kObjectType), isValid_(true) {} - - template - bool operator()(Handler& handler) { - GenericReader reader; - GenericSchemaValidator validator(sd_, handler); - parseResult_ = reader.template Parse(is_, validator); - - isValid_ = validator.IsValid(); - if (isValid_) { - invalidSchemaPointer_ = PointerType(); - invalidSchemaKeyword_ = 0; - invalidDocumentPointer_ = PointerType(); - error_.SetObject(); - } - else { - invalidSchemaPointer_ = validator.GetInvalidSchemaPointer(); - invalidSchemaKeyword_ = validator.GetInvalidSchemaKeyword(); - invalidDocumentPointer_ = validator.GetInvalidDocumentPointer(); - error_.CopyFrom(validator.GetError(), allocator_); - } - - return parseResult_; - } - - const ParseResult& GetParseResult() const { return parseResult_; } - bool IsValid() const { return isValid_; } - const PointerType& GetInvalidSchemaPointer() const { return invalidSchemaPointer_; } - const Ch* GetInvalidSchemaKeyword() const { return invalidSchemaKeyword_; } - const PointerType& GetInvalidDocumentPointer() const { return invalidDocumentPointer_; } - const ValueType& GetError() const { return error_; } - -private: - InputStream& is_; - const SchemaDocumentType& sd_; - - ParseResult parseResult_; - PointerType invalidSchemaPointer_; - const Ch* invalidSchemaKeyword_; - PointerType invalidDocumentPointer_; - StackAllocator allocator_; - ValueType error_; - bool isValid_; -}; - -CEREAL_RAPIDJSON_NAMESPACE_END -CEREAL_RAPIDJSON_DIAG_POP - -#endif // CEREAL_RAPIDJSON_SCHEMA_H_ diff --git a/lib/cereal-1.3.0/include/cereal/external/rapidjson/stream.h b/lib/cereal-1.3.0/include/cereal/external/rapidjson/stream.h deleted file mode 100644 index abc0153b7..000000000 --- a/lib/cereal-1.3.0/include/cereal/external/rapidjson/stream.h +++ /dev/null @@ -1,223 +0,0 @@ -// Tencent is pleased to support the open source community by making RapidJSON available. -// -// Copyright (C) 2015 THL A29 Limited, a Tencent company, and Milo Yip. All rights reserved. -// -// Licensed under the MIT License (the "License"); you may not use this file except -// in compliance with the License. You may obtain a copy of the License at -// -// http://opensource.org/licenses/MIT -// -// Unless required by applicable law or agreed to in writing, software distributed -// under the License is distributed on an "AS IS" BASIS, WITHOUT WARRANTIES OR -// CONDITIONS OF ANY KIND, either express or implied. See the License for the -// specific language governing permissions and limitations under the License. - -#include "rapidjson.h" - -#ifndef CEREAL_RAPIDJSON_STREAM_H_ -#define CEREAL_RAPIDJSON_STREAM_H_ - -#include "encodings.h" - -CEREAL_RAPIDJSON_NAMESPACE_BEGIN - -/////////////////////////////////////////////////////////////////////////////// -// Stream - -/*! \class rapidjson::Stream - \brief Concept for reading and writing characters. - - For read-only stream, no need to implement PutBegin(), Put(), Flush() and PutEnd(). - - For write-only stream, only need to implement Put() and Flush(). - -\code -concept Stream { - typename Ch; //!< Character type of the stream. - - //! Read the current character from stream without moving the read cursor. - Ch Peek() const; - - //! Read the current character from stream and moving the read cursor to next character. - Ch Take(); - - //! Get the current read cursor. - //! \return Number of characters read from start. - size_t Tell(); - - //! Begin writing operation at the current read pointer. - //! \return The begin writer pointer. - Ch* PutBegin(); - - //! Write a character. - void Put(Ch c); - - //! Flush the buffer. - void Flush(); - - //! End the writing operation. - //! \param begin The begin write pointer returned by PutBegin(). - //! \return Number of characters written. - size_t PutEnd(Ch* begin); -} -\endcode -*/ - -//! Provides additional information for stream. -/*! - By using traits pattern, this type provides a default configuration for stream. - For custom stream, this type can be specialized for other configuration. - See TEST(Reader, CustomStringStream) in readertest.cpp for example. -*/ -template -struct StreamTraits { - //! Whether to make local copy of stream for optimization during parsing. - /*! - By default, for safety, streams do not use local copy optimization. - Stream that can be copied fast should specialize this, like StreamTraits. - */ - enum { copyOptimization = 0 }; -}; - -//! Reserve n characters for writing to a stream. -template -inline void PutReserve(Stream& stream, size_t count) { - (void)stream; - (void)count; -} - -//! Write character to a stream, presuming buffer is reserved. -template -inline void PutUnsafe(Stream& stream, typename Stream::Ch c) { - stream.Put(c); -} - -//! Put N copies of a character to a stream. -template -inline void PutN(Stream& stream, Ch c, size_t n) { - PutReserve(stream, n); - for (size_t i = 0; i < n; i++) - PutUnsafe(stream, c); -} - -/////////////////////////////////////////////////////////////////////////////// -// GenericStreamWrapper - -//! A Stream Wrapper -/*! \tThis string stream is a wrapper for any stream by just forwarding any - \treceived message to the origin stream. - \note implements Stream concept -*/ - -#if defined(_MSC_VER) && _MSC_VER <= 1800 -CEREAL_RAPIDJSON_DIAG_PUSH -CEREAL_RAPIDJSON_DIAG_OFF(4702) // unreachable code -CEREAL_RAPIDJSON_DIAG_OFF(4512) // assignment operator could not be generated -#endif - -template > -class GenericStreamWrapper { -public: - typedef typename Encoding::Ch Ch; - GenericStreamWrapper(InputStream& is): is_(is) {} - - Ch Peek() const { return is_.Peek(); } - Ch Take() { return is_.Take(); } - size_t Tell() { return is_.Tell(); } - Ch* PutBegin() { return is_.PutBegin(); } - void Put(Ch ch) { is_.Put(ch); } - void Flush() { is_.Flush(); } - size_t PutEnd(Ch* ch) { return is_.PutEnd(ch); } - - // wrapper for MemoryStream - const Ch* Peek4() const { return is_.Peek4(); } - - // wrapper for AutoUTFInputStream - UTFType GetType() const { return is_.GetType(); } - bool HasBOM() const { return is_.HasBOM(); } - -protected: - InputStream& is_; -}; - -#if defined(_MSC_VER) && _MSC_VER <= 1800 -CEREAL_RAPIDJSON_DIAG_POP -#endif - -/////////////////////////////////////////////////////////////////////////////// -// StringStream - -//! Read-only string stream. -/*! \note implements Stream concept -*/ -template -struct GenericStringStream { - typedef typename Encoding::Ch Ch; - - GenericStringStream(const Ch *src) : src_(src), head_(src) {} - - Ch Peek() const { return *src_; } - Ch Take() { return *src_++; } - size_t Tell() const { return static_cast(src_ - head_); } - - Ch* PutBegin() { CEREAL_RAPIDJSON_ASSERT(false); return 0; } - void Put(Ch) { CEREAL_RAPIDJSON_ASSERT(false); } - void Flush() { CEREAL_RAPIDJSON_ASSERT(false); } - size_t PutEnd(Ch*) { CEREAL_RAPIDJSON_ASSERT(false); return 0; } - - const Ch* src_; //!< Current read position. - const Ch* head_; //!< Original head of the string. -}; - -template -struct StreamTraits > { - enum { copyOptimization = 1 }; -}; - -//! String stream with UTF8 encoding. -typedef GenericStringStream > StringStream; - -/////////////////////////////////////////////////////////////////////////////// -// InsituStringStream - -//! A read-write string stream. -/*! This string stream is particularly designed for in-situ parsing. - \note implements Stream concept -*/ -template -struct GenericInsituStringStream { - typedef typename Encoding::Ch Ch; - - GenericInsituStringStream(Ch *src) : src_(src), dst_(0), head_(src) {} - - // Read - Ch Peek() { return *src_; } - Ch Take() { return *src_++; } - size_t Tell() { return static_cast(src_ - head_); } - - // Write - void Put(Ch c) { CEREAL_RAPIDJSON_ASSERT(dst_ != 0); *dst_++ = c; } - - Ch* PutBegin() { return dst_ = src_; } - size_t PutEnd(Ch* begin) { return static_cast(dst_ - begin); } - void Flush() {} - - Ch* Push(size_t count) { Ch* begin = dst_; dst_ += count; return begin; } - void Pop(size_t count) { dst_ -= count; } - - Ch* src_; - Ch* dst_; - Ch* head_; -}; - -template -struct StreamTraits > { - enum { copyOptimization = 1 }; -}; - -//! Insitu string stream with UTF8 encoding. -typedef GenericInsituStringStream > InsituStringStream; - -CEREAL_RAPIDJSON_NAMESPACE_END - -#endif // CEREAL_RAPIDJSON_STREAM_H_ diff --git a/lib/cereal-1.3.0/include/cereal/external/rapidjson/stringbuffer.h b/lib/cereal-1.3.0/include/cereal/external/rapidjson/stringbuffer.h deleted file mode 100644 index d010477ab..000000000 --- a/lib/cereal-1.3.0/include/cereal/external/rapidjson/stringbuffer.h +++ /dev/null @@ -1,121 +0,0 @@ -// Tencent is pleased to support the open source community by making RapidJSON available. -// -// Copyright (C) 2015 THL A29 Limited, a Tencent company, and Milo Yip. All rights reserved. -// -// Licensed under the MIT License (the "License"); you may not use this file except -// in compliance with the License. You may obtain a copy of the License at -// -// http://opensource.org/licenses/MIT -// -// Unless required by applicable law or agreed to in writing, software distributed -// under the License is distributed on an "AS IS" BASIS, WITHOUT WARRANTIES OR -// CONDITIONS OF ANY KIND, either express or implied. See the License for the -// specific language governing permissions and limitations under the License. - -#ifndef CEREAL_RAPIDJSON_STRINGBUFFER_H_ -#define CEREAL_RAPIDJSON_STRINGBUFFER_H_ - -#include "stream.h" -#include "internal/stack.h" - -#if CEREAL_RAPIDJSON_HAS_CXX11_RVALUE_REFS -#include // std::move -#endif - -#include "internal/stack.h" - -#if defined(__clang__) -CEREAL_RAPIDJSON_DIAG_PUSH -CEREAL_RAPIDJSON_DIAG_OFF(c++98-compat) -#endif - -CEREAL_RAPIDJSON_NAMESPACE_BEGIN - -//! Represents an in-memory output stream. -/*! - \tparam Encoding Encoding of the stream. - \tparam Allocator type for allocating memory buffer. - \note implements Stream concept -*/ -template -class GenericStringBuffer { -public: - typedef typename Encoding::Ch Ch; - - GenericStringBuffer(Allocator* allocator = 0, size_t capacity = kDefaultCapacity) : stack_(allocator, capacity) {} - -#if CEREAL_RAPIDJSON_HAS_CXX11_RVALUE_REFS - GenericStringBuffer(GenericStringBuffer&& rhs) : stack_(std::move(rhs.stack_)) {} - GenericStringBuffer& operator=(GenericStringBuffer&& rhs) { - if (&rhs != this) - stack_ = std::move(rhs.stack_); - return *this; - } -#endif - - void Put(Ch c) { *stack_.template Push() = c; } - void PutUnsafe(Ch c) { *stack_.template PushUnsafe() = c; } - void Flush() {} - - void Clear() { stack_.Clear(); } - void ShrinkToFit() { - // Push and pop a null terminator. This is safe. - *stack_.template Push() = '\0'; - stack_.ShrinkToFit(); - stack_.template Pop(1); - } - - void Reserve(size_t count) { stack_.template Reserve(count); } - Ch* Push(size_t count) { return stack_.template Push(count); } - Ch* PushUnsafe(size_t count) { return stack_.template PushUnsafe(count); } - void Pop(size_t count) { stack_.template Pop(count); } - - const Ch* GetString() const { - // Push and pop a null terminator. This is safe. - *stack_.template Push() = '\0'; - stack_.template Pop(1); - - return stack_.template Bottom(); - } - - //! Get the size of string in bytes in the string buffer. - size_t GetSize() const { return stack_.GetSize(); } - - //! Get the length of string in Ch in the string buffer. - size_t GetLength() const { return stack_.GetSize() / sizeof(Ch); } - - static const size_t kDefaultCapacity = 256; - mutable internal::Stack stack_; - -private: - // Prohibit copy constructor & assignment operator. - GenericStringBuffer(const GenericStringBuffer&); - GenericStringBuffer& operator=(const GenericStringBuffer&); -}; - -//! String buffer with UTF8 encoding -typedef GenericStringBuffer > StringBuffer; - -template -inline void PutReserve(GenericStringBuffer& stream, size_t count) { - stream.Reserve(count); -} - -template -inline void PutUnsafe(GenericStringBuffer& stream, typename Encoding::Ch c) { - stream.PutUnsafe(c); -} - -//! Implement specialized version of PutN() with memset() for better performance. -template<> -inline void PutN(GenericStringBuffer >& stream, char c, size_t n) { - std::memset(stream.stack_.Push(n), c, n * sizeof(c)); -} - -CEREAL_RAPIDJSON_NAMESPACE_END - -#if defined(__clang__) -CEREAL_RAPIDJSON_DIAG_POP -#endif - -#endif // CEREAL_RAPIDJSON_STRINGBUFFER_H_ diff --git a/lib/cereal-1.3.0/include/cereal/external/rapidjson/writer.h b/lib/cereal-1.3.0/include/cereal/external/rapidjson/writer.h deleted file mode 100644 index b8da773e9..000000000 --- a/lib/cereal-1.3.0/include/cereal/external/rapidjson/writer.h +++ /dev/null @@ -1,709 +0,0 @@ -// Tencent is pleased to support the open source community by making RapidJSON available. -// -// Copyright (C) 2015 THL A29 Limited, a Tencent company, and Milo Yip. All rights reserved. -// -// Licensed under the MIT License (the "License"); you may not use this file except -// in compliance with the License. You may obtain a copy of the License at -// -// http://opensource.org/licenses/MIT -// -// Unless required by applicable law or agreed to in writing, software distributed -// under the License is distributed on an "AS IS" BASIS, WITHOUT WARRANTIES OR -// CONDITIONS OF ANY KIND, either express or implied. See the License for the -// specific language governing permissions and limitations under the License. - -#ifndef CEREAL_RAPIDJSON_WRITER_H_ -#define CEREAL_RAPIDJSON_WRITER_H_ - -#include "stream.h" -#include "internal/meta.h" -#include "internal/stack.h" -#include "internal/strfunc.h" -#include "internal/dtoa.h" -#include "internal/itoa.h" -#include "stringbuffer.h" -#include // placement new - -#if defined(CEREAL_RAPIDJSON_SIMD) && defined(_MSC_VER) -#include -#pragma intrinsic(_BitScanForward) -#endif -#ifdef CEREAL_RAPIDJSON_SSE42 -#include -#elif defined(CEREAL_RAPIDJSON_SSE2) -#include -#elif defined(CEREAL_RAPIDJSON_NEON) -#include -#endif - -#ifdef __clang__ -CEREAL_RAPIDJSON_DIAG_PUSH -CEREAL_RAPIDJSON_DIAG_OFF(padded) -CEREAL_RAPIDJSON_DIAG_OFF(unreachable-code) -CEREAL_RAPIDJSON_DIAG_OFF(c++98-compat) -#elif defined(_MSC_VER) -CEREAL_RAPIDJSON_DIAG_PUSH -CEREAL_RAPIDJSON_DIAG_OFF(4127) // conditional expression is constant -#endif - -CEREAL_RAPIDJSON_NAMESPACE_BEGIN - -/////////////////////////////////////////////////////////////////////////////// -// WriteFlag - -/*! \def CEREAL_RAPIDJSON_WRITE_DEFAULT_FLAGS - \ingroup CEREAL_RAPIDJSON_CONFIG - \brief User-defined kWriteDefaultFlags definition. - - User can define this as any \c WriteFlag combinations. -*/ -#ifndef CEREAL_RAPIDJSON_WRITE_DEFAULT_FLAGS -#define CEREAL_RAPIDJSON_WRITE_DEFAULT_FLAGS kWriteNoFlags -#endif - -//! Combination of writeFlags -enum WriteFlag { - kWriteNoFlags = 0, //!< No flags are set. - kWriteValidateEncodingFlag = 1, //!< Validate encoding of JSON strings. - kWriteNanAndInfFlag = 2, //!< Allow writing of Infinity, -Infinity and NaN. - kWriteDefaultFlags = CEREAL_RAPIDJSON_WRITE_DEFAULT_FLAGS //!< Default write flags. Can be customized by defining CEREAL_RAPIDJSON_WRITE_DEFAULT_FLAGS -}; - -//! JSON writer -/*! Writer implements the concept Handler. - It generates JSON text by events to an output os. - - User may programmatically calls the functions of a writer to generate JSON text. - - On the other side, a writer can also be passed to objects that generates events, - - for example Reader::Parse() and Document::Accept(). - - \tparam OutputStream Type of output stream. - \tparam SourceEncoding Encoding of source string. - \tparam TargetEncoding Encoding of output stream. - \tparam StackAllocator Type of allocator for allocating memory of stack. - \note implements Handler concept -*/ -template, typename TargetEncoding = UTF8<>, typename StackAllocator = CrtAllocator, unsigned writeFlags = kWriteDefaultFlags> -class Writer { -public: - typedef typename SourceEncoding::Ch Ch; - - static const int kDefaultMaxDecimalPlaces = 324; - - //! Constructor - /*! \param os Output stream. - \param stackAllocator User supplied allocator. If it is null, it will create a private one. - \param levelDepth Initial capacity of stack. - */ - explicit - Writer(OutputStream& os, StackAllocator* stackAllocator = 0, size_t levelDepth = kDefaultLevelDepth) : - os_(&os), level_stack_(stackAllocator, levelDepth * sizeof(Level)), maxDecimalPlaces_(kDefaultMaxDecimalPlaces), hasRoot_(false) {} - - explicit - Writer(StackAllocator* allocator = 0, size_t levelDepth = kDefaultLevelDepth) : - os_(0), level_stack_(allocator, levelDepth * sizeof(Level)), maxDecimalPlaces_(kDefaultMaxDecimalPlaces), hasRoot_(false) {} - -#if CEREAL_RAPIDJSON_HAS_CXX11_RVALUE_REFS - Writer(Writer&& rhs) : - os_(rhs.os_), level_stack_(std::move(rhs.level_stack_)), maxDecimalPlaces_(rhs.maxDecimalPlaces_), hasRoot_(rhs.hasRoot_) { - rhs.os_ = 0; - } -#endif - - //! Reset the writer with a new stream. - /*! - This function reset the writer with a new stream and default settings, - in order to make a Writer object reusable for output multiple JSONs. - - \param os New output stream. - \code - Writer writer(os1); - writer.StartObject(); - // ... - writer.EndObject(); - - writer.Reset(os2); - writer.StartObject(); - // ... - writer.EndObject(); - \endcode - */ - void Reset(OutputStream& os) { - os_ = &os; - hasRoot_ = false; - level_stack_.Clear(); - } - - //! Checks whether the output is a complete JSON. - /*! - A complete JSON has a complete root object or array. - */ - bool IsComplete() const { - return hasRoot_ && level_stack_.Empty(); - } - - int GetMaxDecimalPlaces() const { - return maxDecimalPlaces_; - } - - //! Sets the maximum number of decimal places for double output. - /*! - This setting truncates the output with specified number of decimal places. - - For example, - - \code - writer.SetMaxDecimalPlaces(3); - writer.StartArray(); - writer.Double(0.12345); // "0.123" - writer.Double(0.0001); // "0.0" - writer.Double(1.234567890123456e30); // "1.234567890123456e30" (do not truncate significand for positive exponent) - writer.Double(1.23e-4); // "0.0" (do truncate significand for negative exponent) - writer.EndArray(); - \endcode - - The default setting does not truncate any decimal places. You can restore to this setting by calling - \code - writer.SetMaxDecimalPlaces(Writer::kDefaultMaxDecimalPlaces); - \endcode - */ - void SetMaxDecimalPlaces(int maxDecimalPlaces) { - maxDecimalPlaces_ = maxDecimalPlaces; - } - - /*!@name Implementation of Handler - \see Handler - */ - //@{ - - bool Null() { Prefix(kNullType); return EndValue(WriteNull()); } - bool Bool(bool b) { Prefix(b ? kTrueType : kFalseType); return EndValue(WriteBool(b)); } - bool Int(int i) { Prefix(kNumberType); return EndValue(WriteInt(i)); } - bool Uint(unsigned u) { Prefix(kNumberType); return EndValue(WriteUint(u)); } - bool Int64(int64_t i64) { Prefix(kNumberType); return EndValue(WriteInt64(i64)); } - bool Uint64(uint64_t u64) { Prefix(kNumberType); return EndValue(WriteUint64(u64)); } - - //! Writes the given \c double value to the stream - /*! - \param d The value to be written. - \return Whether it is succeed. - */ - bool Double(double d) { Prefix(kNumberType); return EndValue(WriteDouble(d)); } - - bool RawNumber(const Ch* str, SizeType length, bool copy = false) { - CEREAL_RAPIDJSON_ASSERT(str != 0); - (void)copy; - Prefix(kNumberType); - return EndValue(WriteString(str, length)); - } - - bool String(const Ch* str, SizeType length, bool copy = false) { - CEREAL_RAPIDJSON_ASSERT(str != 0); - (void)copy; - Prefix(kStringType); - return EndValue(WriteString(str, length)); - } - -#if CEREAL_RAPIDJSON_HAS_STDSTRING - bool String(const std::basic_string& str) { - return String(str.data(), SizeType(str.size())); - } -#endif - - bool StartObject() { - Prefix(kObjectType); - new (level_stack_.template Push()) Level(false); - return WriteStartObject(); - } - - bool Key(const Ch* str, SizeType length, bool copy = false) { return String(str, length, copy); } - -#if CEREAL_RAPIDJSON_HAS_STDSTRING - bool Key(const std::basic_string& str) - { - return Key(str.data(), SizeType(str.size())); - } -#endif - - bool EndObject(SizeType memberCount = 0) { - (void)memberCount; - CEREAL_RAPIDJSON_ASSERT(level_stack_.GetSize() >= sizeof(Level)); // not inside an Object - CEREAL_RAPIDJSON_ASSERT(!level_stack_.template Top()->inArray); // currently inside an Array, not Object - CEREAL_RAPIDJSON_ASSERT(0 == level_stack_.template Top()->valueCount % 2); // Object has a Key without a Value - level_stack_.template Pop(1); - return EndValue(WriteEndObject()); - } - - bool StartArray() { - Prefix(kArrayType); - new (level_stack_.template Push()) Level(true); - return WriteStartArray(); - } - - bool EndArray(SizeType elementCount = 0) { - (void)elementCount; - CEREAL_RAPIDJSON_ASSERT(level_stack_.GetSize() >= sizeof(Level)); - CEREAL_RAPIDJSON_ASSERT(level_stack_.template Top()->inArray); - level_stack_.template Pop(1); - return EndValue(WriteEndArray()); - } - //@} - - /*! @name Convenience extensions */ - //@{ - - //! Simpler but slower overload. - bool String(const Ch* const& str) { return String(str, internal::StrLen(str)); } - bool Key(const Ch* const& str) { return Key(str, internal::StrLen(str)); } - - //@} - - //! Write a raw JSON value. - /*! - For user to write a stringified JSON as a value. - - \param json A well-formed JSON value. It should not contain null character within [0, length - 1] range. - \param length Length of the json. - \param type Type of the root of json. - */ - bool RawValue(const Ch* json, size_t length, Type type) { - CEREAL_RAPIDJSON_ASSERT(json != 0); - Prefix(type); - return EndValue(WriteRawValue(json, length)); - } - - //! Flush the output stream. - /*! - Allows the user to flush the output stream immediately. - */ - void Flush() { - os_->Flush(); - } - -protected: - //! Information for each nested level - struct Level { - Level(bool inArray_) : valueCount(0), inArray(inArray_) {} - size_t valueCount; //!< number of values in this level - bool inArray; //!< true if in array, otherwise in object - }; - - static const size_t kDefaultLevelDepth = 32; - - bool WriteNull() { - PutReserve(*os_, 4); - PutUnsafe(*os_, 'n'); PutUnsafe(*os_, 'u'); PutUnsafe(*os_, 'l'); PutUnsafe(*os_, 'l'); return true; - } - - bool WriteBool(bool b) { - if (b) { - PutReserve(*os_, 4); - PutUnsafe(*os_, 't'); PutUnsafe(*os_, 'r'); PutUnsafe(*os_, 'u'); PutUnsafe(*os_, 'e'); - } - else { - PutReserve(*os_, 5); - PutUnsafe(*os_, 'f'); PutUnsafe(*os_, 'a'); PutUnsafe(*os_, 'l'); PutUnsafe(*os_, 's'); PutUnsafe(*os_, 'e'); - } - return true; - } - - bool WriteInt(int i) { - char buffer[11]; - const char* end = internal::i32toa(i, buffer); - PutReserve(*os_, static_cast(end - buffer)); - for (const char* p = buffer; p != end; ++p) - PutUnsafe(*os_, static_cast(*p)); - return true; - } - - bool WriteUint(unsigned u) { - char buffer[10]; - const char* end = internal::u32toa(u, buffer); - PutReserve(*os_, static_cast(end - buffer)); - for (const char* p = buffer; p != end; ++p) - PutUnsafe(*os_, static_cast(*p)); - return true; - } - - bool WriteInt64(int64_t i64) { - char buffer[21]; - const char* end = internal::i64toa(i64, buffer); - PutReserve(*os_, static_cast(end - buffer)); - for (const char* p = buffer; p != end; ++p) - PutUnsafe(*os_, static_cast(*p)); - return true; - } - - bool WriteUint64(uint64_t u64) { - char buffer[20]; - char* end = internal::u64toa(u64, buffer); - PutReserve(*os_, static_cast(end - buffer)); - for (char* p = buffer; p != end; ++p) - PutUnsafe(*os_, static_cast(*p)); - return true; - } - - bool WriteDouble(double d) { - if (internal::Double(d).IsNanOrInf()) { - if (!(writeFlags & kWriteNanAndInfFlag)) - return false; - if (internal::Double(d).IsNan()) { - PutReserve(*os_, 3); - PutUnsafe(*os_, 'N'); PutUnsafe(*os_, 'a'); PutUnsafe(*os_, 'N'); - return true; - } - if (internal::Double(d).Sign()) { - PutReserve(*os_, 9); - PutUnsafe(*os_, '-'); - } - else - PutReserve(*os_, 8); - PutUnsafe(*os_, 'I'); PutUnsafe(*os_, 'n'); PutUnsafe(*os_, 'f'); - PutUnsafe(*os_, 'i'); PutUnsafe(*os_, 'n'); PutUnsafe(*os_, 'i'); PutUnsafe(*os_, 't'); PutUnsafe(*os_, 'y'); - return true; - } - - char buffer[25]; - char* end = internal::dtoa(d, buffer, maxDecimalPlaces_); - PutReserve(*os_, static_cast(end - buffer)); - for (char* p = buffer; p != end; ++p) - PutUnsafe(*os_, static_cast(*p)); - return true; - } - - bool WriteString(const Ch* str, SizeType length) { - static const typename OutputStream::Ch hexDigits[16] = { '0', '1', '2', '3', '4', '5', '6', '7', '8', '9', 'A', 'B', 'C', 'D', 'E', 'F' }; - static const char escape[256] = { -#define Z16 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0 - //0 1 2 3 4 5 6 7 8 9 A B C D E F - 'u', 'u', 'u', 'u', 'u', 'u', 'u', 'u', 'b', 't', 'n', 'u', 'f', 'r', 'u', 'u', // 00 - 'u', 'u', 'u', 'u', 'u', 'u', 'u', 'u', 'u', 'u', 'u', 'u', 'u', 'u', 'u', 'u', // 10 - 0, 0, '"', 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, // 20 - Z16, Z16, // 30~4F - 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,'\\', 0, 0, 0, // 50 - Z16, Z16, Z16, Z16, Z16, Z16, Z16, Z16, Z16, Z16 // 60~FF -#undef Z16 - }; - - if (TargetEncoding::supportUnicode) - PutReserve(*os_, 2 + length * 6); // "\uxxxx..." - else - PutReserve(*os_, 2 + length * 12); // "\uxxxx\uyyyy..." - - PutUnsafe(*os_, '\"'); - GenericStringStream is(str); - while (ScanWriteUnescapedString(is, length)) { - const Ch c = is.Peek(); - if (!TargetEncoding::supportUnicode && static_cast(c) >= 0x80) { - // Unicode escaping - unsigned codepoint; - if (CEREAL_RAPIDJSON_UNLIKELY(!SourceEncoding::Decode(is, &codepoint))) - return false; - PutUnsafe(*os_, '\\'); - PutUnsafe(*os_, 'u'); - if (codepoint <= 0xD7FF || (codepoint >= 0xE000 && codepoint <= 0xFFFF)) { - PutUnsafe(*os_, hexDigits[(codepoint >> 12) & 15]); - PutUnsafe(*os_, hexDigits[(codepoint >> 8) & 15]); - PutUnsafe(*os_, hexDigits[(codepoint >> 4) & 15]); - PutUnsafe(*os_, hexDigits[(codepoint ) & 15]); - } - else { - CEREAL_RAPIDJSON_ASSERT(codepoint >= 0x010000 && codepoint <= 0x10FFFF); - // Surrogate pair - unsigned s = codepoint - 0x010000; - unsigned lead = (s >> 10) + 0xD800; - unsigned trail = (s & 0x3FF) + 0xDC00; - PutUnsafe(*os_, hexDigits[(lead >> 12) & 15]); - PutUnsafe(*os_, hexDigits[(lead >> 8) & 15]); - PutUnsafe(*os_, hexDigits[(lead >> 4) & 15]); - PutUnsafe(*os_, hexDigits[(lead ) & 15]); - PutUnsafe(*os_, '\\'); - PutUnsafe(*os_, 'u'); - PutUnsafe(*os_, hexDigits[(trail >> 12) & 15]); - PutUnsafe(*os_, hexDigits[(trail >> 8) & 15]); - PutUnsafe(*os_, hexDigits[(trail >> 4) & 15]); - PutUnsafe(*os_, hexDigits[(trail ) & 15]); - } - } - else if ((sizeof(Ch) == 1 || static_cast(c) < 256) && CEREAL_RAPIDJSON_UNLIKELY(escape[static_cast(c)])) { - is.Take(); - PutUnsafe(*os_, '\\'); - PutUnsafe(*os_, static_cast(escape[static_cast(c)])); - if (escape[static_cast(c)] == 'u') { - PutUnsafe(*os_, '0'); - PutUnsafe(*os_, '0'); - PutUnsafe(*os_, hexDigits[static_cast(c) >> 4]); - PutUnsafe(*os_, hexDigits[static_cast(c) & 0xF]); - } - } - else if (CEREAL_RAPIDJSON_UNLIKELY(!(writeFlags & kWriteValidateEncodingFlag ? - Transcoder::Validate(is, *os_) : - Transcoder::TranscodeUnsafe(is, *os_)))) - return false; - } - PutUnsafe(*os_, '\"'); - return true; - } - - bool ScanWriteUnescapedString(GenericStringStream& is, size_t length) { - return CEREAL_RAPIDJSON_LIKELY(is.Tell() < length); - } - - bool WriteStartObject() { os_->Put('{'); return true; } - bool WriteEndObject() { os_->Put('}'); return true; } - bool WriteStartArray() { os_->Put('['); return true; } - bool WriteEndArray() { os_->Put(']'); return true; } - - bool WriteRawValue(const Ch* json, size_t length) { - PutReserve(*os_, length); - GenericStringStream is(json); - while (CEREAL_RAPIDJSON_LIKELY(is.Tell() < length)) { - CEREAL_RAPIDJSON_ASSERT(is.Peek() != '\0'); - if (CEREAL_RAPIDJSON_UNLIKELY(!(writeFlags & kWriteValidateEncodingFlag ? - Transcoder::Validate(is, *os_) : - Transcoder::TranscodeUnsafe(is, *os_)))) - return false; - } - return true; - } - - void Prefix(Type type) { - (void)type; - if (CEREAL_RAPIDJSON_LIKELY(level_stack_.GetSize() != 0)) { // this value is not at root - Level* level = level_stack_.template Top(); - if (level->valueCount > 0) { - if (level->inArray) - os_->Put(','); // add comma if it is not the first element in array - else // in object - os_->Put((level->valueCount % 2 == 0) ? ',' : ':'); - } - if (!level->inArray && level->valueCount % 2 == 0) - CEREAL_RAPIDJSON_ASSERT(type == kStringType); // if it's in object, then even number should be a name - level->valueCount++; - } - else { - CEREAL_RAPIDJSON_ASSERT(!hasRoot_); // Should only has one and only one root. - hasRoot_ = true; - } - } - - // Flush the value if it is the top level one. - bool EndValue(bool ret) { - if (CEREAL_RAPIDJSON_UNLIKELY(level_stack_.Empty())) // end of json text - Flush(); - return ret; - } - - OutputStream* os_; - internal::Stack level_stack_; - int maxDecimalPlaces_; - bool hasRoot_; - -private: - // Prohibit copy constructor & assignment operator. - Writer(const Writer&); - Writer& operator=(const Writer&); -}; - -// Full specialization for StringStream to prevent memory copying - -template<> -inline bool Writer::WriteInt(int i) { - char *buffer = os_->Push(11); - const char* end = internal::i32toa(i, buffer); - os_->Pop(static_cast(11 - (end - buffer))); - return true; -} - -template<> -inline bool Writer::WriteUint(unsigned u) { - char *buffer = os_->Push(10); - const char* end = internal::u32toa(u, buffer); - os_->Pop(static_cast(10 - (end - buffer))); - return true; -} - -template<> -inline bool Writer::WriteInt64(int64_t i64) { - char *buffer = os_->Push(21); - const char* end = internal::i64toa(i64, buffer); - os_->Pop(static_cast(21 - (end - buffer))); - return true; -} - -template<> -inline bool Writer::WriteUint64(uint64_t u) { - char *buffer = os_->Push(20); - const char* end = internal::u64toa(u, buffer); - os_->Pop(static_cast(20 - (end - buffer))); - return true; -} - -template<> -inline bool Writer::WriteDouble(double d) { - if (internal::Double(d).IsNanOrInf()) { - // Note: This code path can only be reached if (CEREAL_RAPIDJSON_WRITE_DEFAULT_FLAGS & kWriteNanAndInfFlag). - if (!(kWriteDefaultFlags & kWriteNanAndInfFlag)) - return false; - if (internal::Double(d).IsNan()) { - PutReserve(*os_, 3); - PutUnsafe(*os_, 'N'); PutUnsafe(*os_, 'a'); PutUnsafe(*os_, 'N'); - return true; - } - if (internal::Double(d).Sign()) { - PutReserve(*os_, 9); - PutUnsafe(*os_, '-'); - } - else - PutReserve(*os_, 8); - PutUnsafe(*os_, 'I'); PutUnsafe(*os_, 'n'); PutUnsafe(*os_, 'f'); - PutUnsafe(*os_, 'i'); PutUnsafe(*os_, 'n'); PutUnsafe(*os_, 'i'); PutUnsafe(*os_, 't'); PutUnsafe(*os_, 'y'); - return true; - } - - char *buffer = os_->Push(25); - char* end = internal::dtoa(d, buffer, maxDecimalPlaces_); - os_->Pop(static_cast(25 - (end - buffer))); - return true; -} - -#if defined(CEREAL_RAPIDJSON_SSE2) || defined(CEREAL_RAPIDJSON_SSE42) -template<> -inline bool Writer::ScanWriteUnescapedString(StringStream& is, size_t length) { - if (length < 16) - return CEREAL_RAPIDJSON_LIKELY(is.Tell() < length); - - if (!CEREAL_RAPIDJSON_LIKELY(is.Tell() < length)) - return false; - - const char* p = is.src_; - const char* end = is.head_ + length; - const char* nextAligned = reinterpret_cast((reinterpret_cast(p) + 15) & static_cast(~15)); - const char* endAligned = reinterpret_cast(reinterpret_cast(end) & static_cast(~15)); - if (nextAligned > end) - return true; - - while (p != nextAligned) - if (*p < 0x20 || *p == '\"' || *p == '\\') { - is.src_ = p; - return CEREAL_RAPIDJSON_LIKELY(is.Tell() < length); - } - else - os_->PutUnsafe(*p++); - - // The rest of string using SIMD - static const char dquote[16] = { '\"', '\"', '\"', '\"', '\"', '\"', '\"', '\"', '\"', '\"', '\"', '\"', '\"', '\"', '\"', '\"' }; - static const char bslash[16] = { '\\', '\\', '\\', '\\', '\\', '\\', '\\', '\\', '\\', '\\', '\\', '\\', '\\', '\\', '\\', '\\' }; - static const char space[16] = { 0x1F, 0x1F, 0x1F, 0x1F, 0x1F, 0x1F, 0x1F, 0x1F, 0x1F, 0x1F, 0x1F, 0x1F, 0x1F, 0x1F, 0x1F, 0x1F }; - const __m128i dq = _mm_loadu_si128(reinterpret_cast(&dquote[0])); - const __m128i bs = _mm_loadu_si128(reinterpret_cast(&bslash[0])); - const __m128i sp = _mm_loadu_si128(reinterpret_cast(&space[0])); - - for (; p != endAligned; p += 16) { - const __m128i s = _mm_load_si128(reinterpret_cast(p)); - const __m128i t1 = _mm_cmpeq_epi8(s, dq); - const __m128i t2 = _mm_cmpeq_epi8(s, bs); - const __m128i t3 = _mm_cmpeq_epi8(_mm_max_epu8(s, sp), sp); // s < 0x20 <=> max(s, 0x1F) == 0x1F - const __m128i x = _mm_or_si128(_mm_or_si128(t1, t2), t3); - unsigned short r = static_cast(_mm_movemask_epi8(x)); - if (CEREAL_RAPIDJSON_UNLIKELY(r != 0)) { // some of characters is escaped - SizeType len; -#ifdef _MSC_VER // Find the index of first escaped - unsigned long offset; - _BitScanForward(&offset, r); - len = offset; -#else - len = static_cast(__builtin_ffs(r) - 1); -#endif - char* q = reinterpret_cast(os_->PushUnsafe(len)); - for (size_t i = 0; i < len; i++) - q[i] = p[i]; - - p += len; - break; - } - _mm_storeu_si128(reinterpret_cast<__m128i *>(os_->PushUnsafe(16)), s); - } - - is.src_ = p; - return CEREAL_RAPIDJSON_LIKELY(is.Tell() < length); -} -#elif defined(CEREAL_RAPIDJSON_NEON) -template<> -inline bool Writer::ScanWriteUnescapedString(StringStream& is, size_t length) { - if (length < 16) - return CEREAL_RAPIDJSON_LIKELY(is.Tell() < length); - - if (!CEREAL_RAPIDJSON_LIKELY(is.Tell() < length)) - return false; - - const char* p = is.src_; - const char* end = is.head_ + length; - const char* nextAligned = reinterpret_cast((reinterpret_cast(p) + 15) & static_cast(~15)); - const char* endAligned = reinterpret_cast(reinterpret_cast(end) & static_cast(~15)); - if (nextAligned > end) - return true; - - while (p != nextAligned) - if (*p < 0x20 || *p == '\"' || *p == '\\') { - is.src_ = p; - return CEREAL_RAPIDJSON_LIKELY(is.Tell() < length); - } - else - os_->PutUnsafe(*p++); - - // The rest of string using SIMD - const uint8x16_t s0 = vmovq_n_u8('"'); - const uint8x16_t s1 = vmovq_n_u8('\\'); - const uint8x16_t s2 = vmovq_n_u8('\b'); - const uint8x16_t s3 = vmovq_n_u8(32); - - for (; p != endAligned; p += 16) { - const uint8x16_t s = vld1q_u8(reinterpret_cast(p)); - uint8x16_t x = vceqq_u8(s, s0); - x = vorrq_u8(x, vceqq_u8(s, s1)); - x = vorrq_u8(x, vceqq_u8(s, s2)); - x = vorrq_u8(x, vcltq_u8(s, s3)); - - x = vrev64q_u8(x); // Rev in 64 - uint64_t low = vgetq_lane_u64(reinterpret_cast(x), 0); // extract - uint64_t high = vgetq_lane_u64(reinterpret_cast(x), 1); // extract - - SizeType len = 0; - bool escaped = false; - if (low == 0) { - if (high != 0) { - unsigned lz = (unsigned)__builtin_clzll(high); - len = 8 + (lz >> 3); - escaped = true; - } - } else { - unsigned lz = (unsigned)__builtin_clzll(low); - len = lz >> 3; - escaped = true; - } - if (CEREAL_RAPIDJSON_UNLIKELY(escaped)) { // some of characters is escaped - char* q = reinterpret_cast(os_->PushUnsafe(len)); - for (size_t i = 0; i < len; i++) - q[i] = p[i]; - - p += len; - break; - } - vst1q_u8(reinterpret_cast(os_->PushUnsafe(16)), s); - } - - is.src_ = p; - return CEREAL_RAPIDJSON_LIKELY(is.Tell() < length); -} -#endif // CEREAL_RAPIDJSON_NEON - -CEREAL_RAPIDJSON_NAMESPACE_END - -#if defined(_MSC_VER) || defined(__clang__) -CEREAL_RAPIDJSON_DIAG_POP -#endif - -#endif // CEREAL_RAPIDJSON_CEREAL_RAPIDJSON_H_ diff --git a/lib/cereal-1.3.0/include/cereal/external/rapidxml/license.txt b/lib/cereal-1.3.0/include/cereal/external/rapidxml/license.txt deleted file mode 100644 index 0095bc72f..000000000 --- a/lib/cereal-1.3.0/include/cereal/external/rapidxml/license.txt +++ /dev/null @@ -1,52 +0,0 @@ -Use of this software is granted under one of the following two licenses, -to be chosen freely by the user. - -1. Boost Software License - Version 1.0 - August 17th, 2003 -=============================================================================== - -Copyright (c) 2006, 2007 Marcin Kalicinski - -Permission is hereby granted, free of charge, to any person or organization -obtaining a copy of the software and accompanying documentation covered by -this license (the "Software") to use, reproduce, display, distribute, -execute, and transmit the Software, and to prepare derivative works of the -Software, and to permit third-parties to whom the Software is furnished to -do so, all subject to the following: - -The copyright notices in the Software and this entire statement, including -the above license grant, this restriction and the following disclaimer, -must be included in all copies of the Software, in whole or in part, and -all derivative works of the Software, unless such copies or derivative -works are solely in the form of machine-executable object code generated by -a source language processor. - -THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR -IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, -FITNESS FOR A PARTICULAR PURPOSE, TITLE AND NON-INFRINGEMENT. IN NO EVENT -SHALL THE COPYRIGHT HOLDERS OR ANYONE DISTRIBUTING THE SOFTWARE BE LIABLE -FOR ANY DAMAGES OR OTHER LIABILITY, WHETHER IN CONTRACT, TORT OR OTHERWISE, -ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER -DEALINGS IN THE SOFTWARE. - -2. The MIT License -=============================================================================== - -Copyright (c) 2006, 2007 Marcin Kalicinski - -Permission is hereby granted, free of charge, to any person obtaining a copy -of this software and associated documentation files (the "Software"), to deal -in the Software without restriction, including without limitation the rights -to use, copy, modify, merge, publish, distribute, sublicense, and/or sell copies -of the Software, and to permit persons to whom the Software is furnished to do so, -subject to the following conditions: - -The above copyright notice and this permission notice shall be included in all -copies or substantial portions of the Software. - -THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR -IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, -FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL -THE AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER -LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, -OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS -IN THE SOFTWARE. diff --git a/lib/cereal-1.3.0/include/cereal/external/rapidxml/manual.html b/lib/cereal-1.3.0/include/cereal/external/rapidxml/manual.html deleted file mode 100644 index 4e6a5f1a9..000000000 --- a/lib/cereal-1.3.0/include/cereal/external/rapidxml/manual.html +++ /dev/null @@ -1,406 +0,0 @@ -

RAPIDXML Manual

Version 1.13

Copyright (C) 2006, 2009 Marcin Kalicinski
See accompanying file license.txt for license information.

Table of Contents

1. What is RapidXml?
1.1 Dependencies And Compatibility
1.2 Character Types And Encodings
1.3 Error Handling
1.4 Memory Allocation
1.5 W3C Compliance
1.6 API Design
1.7 Reliability
1.8 Acknowledgements
2. Two Minute Tutorial
2.1 Parsing
2.2 Accessing The DOM Tree
2.3 Modifying The DOM Tree
2.4 Printing XML
3. Differences From Regular XML Parsers
3.1 Lifetime Of Source Text
3.2 Ownership Of Strings
3.3 Destructive Vs Non-Destructive Mode
4. Performance
4.1 Comparison With Other Parsers
5. Reference

1. What is RapidXml?

RapidXml is an attempt to create the fastest XML DOM parser possible, while retaining useability, portability and reasonable W3C compatibility. It is an in-situ parser written in C++, with parsing speed approaching that of strlen() function executed on the same data.

- Entire parser is contained in a single header file, so no building or linking is neccesary. To use it you just need to copy rapidxml.hpp file to a convenient place (such as your project directory), and include it where needed. You may also want to use printing functions contained in header rapidxml_print.hpp.

1.1 Dependencies And Compatibility

RapidXml has no dependencies other than a very small subset of standard C++ library (<cassert>, <cstdlib>, <new> and <exception>, unless exceptions are disabled). It should compile on any reasonably conformant compiler, and was tested on Visual C++ 2003, Visual C++ 2005, Visual C++ 2008, gcc 3, gcc 4, and Comeau 4.3.3. Care was taken that no warnings are produced on these compilers, even with highest warning levels enabled.

1.2 Character Types And Encodings

RapidXml is character type agnostic, and can work both with narrow and wide characters. Current version does not fully support UTF-16 or UTF-32, so use of wide characters is somewhat incapacitated. However, it should succesfully parse wchar_t strings containing UTF-16 or UTF-32 if endianness of the data matches that of the machine. UTF-8 is fully supported, including all numeric character references, which are expanded into appropriate UTF-8 byte sequences (unless you enable parse_no_utf8 flag).

- Note that RapidXml performs no decoding - strings returned by name() and value() functions will contain text encoded using the same encoding as source file. Rapidxml understands and expands the following character references: &apos; &amp; &quot; &lt; &gt; &#...; Other character references are not expanded.

1.3 Error Handling

By default, RapidXml uses C++ exceptions to report errors. If this behaviour is undesirable, RAPIDXML_NO_EXCEPTIONS can be defined to suppress exception code. See parse_error class and parse_error_handler() function for more information.

1.4 Memory Allocation

RapidXml uses a special memory pool object to allocate nodes and attributes, because direct allocation using new operator would be far too slow. Underlying memory allocations performed by the pool can be customized by use of memory_pool::set_allocator() function. See class memory_pool for more information.

1.5 W3C Compliance

RapidXml is not a W3C compliant parser, primarily because it ignores DOCTYPE declarations. There is a number of other, minor incompatibilities as well. Still, it can successfully parse and produce complete trees of all valid XML files in W3C conformance suite (over 1000 files specially designed to find flaws in XML processors). In destructive mode it performs whitespace normalization and character entity substitution for a small set of built-in entities.

1.6 API Design

RapidXml API is minimalistic, to reduce code size as much as possible, and facilitate use in embedded environments. Additional convenience functions are provided in separate headers: rapidxml_utils.hpp and rapidxml_print.hpp. Contents of these headers is not an essential part of the library, and is currently not documented (otherwise than with comments in code).

1.7 Reliability

RapidXml is very robust and comes with a large harness of unit tests. Special care has been taken to ensure stability of the parser no matter what source text is thrown at it. One of the unit tests produces 100,000 randomly corrupted variants of XML document, which (when uncorrupted) contains all constructs recognized by RapidXml. RapidXml passes this test when it correctly recognizes that errors have been introduced, and does not crash or loop indefinitely.

- Another unit test puts RapidXml head-to-head with another, well estabilished XML parser, and verifies that their outputs match across a wide variety of small and large documents.

- Yet another test feeds RapidXml with over 1000 test files from W3C compliance suite, and verifies that correct results are obtained. There are also additional tests that verify each API function separately, and test that various parsing modes work as expected.

1.8 Acknowledgements

I would like to thank Arseny Kapoulkine for his work on pugixml, which was an inspiration for this project. Additional thanks go to Kristen Wegner for creating pugxml, from which pugixml was derived. Janusz Wohlfeil kindly ran RapidXml speed tests on hardware that I did not have access to, allowing me to expand performance comparison table.

2. Two Minute Tutorial

2.1 Parsing

The following code causes RapidXml to parse a zero-terminated string named text: 
using namespace rapidxml;
-xml_document<> doc;    // character type defaults to char
-doc.parse<0>(text);    // 0 means default parse flags
-
doc object is now a root of DOM tree containing representation of the parsed XML. Because all RapidXml interface is contained inside namespace rapidxml, users must either bring contents of this namespace into scope, or fully qualify all the names. Class xml_document represents a root of the DOM hierarchy. By means of public inheritance, it is also an xml_node and a memory_pool. Template parameter of xml_document::parse() function is used to specify parsing flags, with which you can fine-tune behaviour of the parser. Note that flags must be a compile-time constant.

2.2 Accessing The DOM Tree

To access the DOM tree, use methods of xml_node and xml_attribute classes: 
cout << "Name of my first node is: " << doc.first_node()->name() << "\n";
-xml_node<> *node = doc.first_node("foobar");
-cout << "Node foobar has value " << node->value() << "\n";
-for (xml_attribute<> *attr = node->first_attribute();
-     attr; attr = attr->next_attribute())
-{
-    cout << "Node foobar has attribute " << attr->name() << " ";
-    cout << "with value " << attr->value() << "\n";
-}
-

2.3 Modifying The DOM Tree

DOM tree produced by the parser is fully modifiable. Nodes and attributes can be added/removed, and their contents changed. The below example creates a HTML document, whose sole contents is a link to google.com website: 
xml_document<> doc;
-xml_node<> *node = doc.allocate_node(node_element, "a", "Google");
-doc.append_node(node);
-xml_attribute<> *attr = doc.allocate_attribute("href", "google.com");
-node->append_attribute(attr);
-
One quirk is that nodes and attributes do not own the text of their names and values. This is because normally they only store pointers to the source text. So, when assigning a new name or value to the node, care must be taken to ensure proper lifetime of the string. The easiest way to achieve it is to allocate the string from the xml_document memory pool. In the above example this is not necessary, because we are only assigning character constants. But the code below uses memory_pool::allocate_string() function to allocate node name (which will have the same lifetime as the document), and assigns it to a new node: 
xml_document<> doc;
-char *node_name = doc.allocate_string(name);        // Allocate string and copy name into it
-xml_node<> *node = doc.allocate_node(node_element, node_name);  // Set node name to node_name
-
Check Reference section for description of the entire interface.

2.4 Printing XML

You can print xml_document and xml_node objects into an XML string. Use print() function or operator <<, which are defined in rapidxml_print.hpp header. 
using namespace rapidxml;
-xml_document<> doc;    // character type defaults to char
-// ... some code to fill the document
-
-// Print to stream using operator <<
-std::cout << doc;   
-
-// Print to stream using print function, specifying printing flags
-print(std::cout, doc, 0);   // 0 means default printing flags
-
-// Print to string using output iterator
-std::string s;
-print(std::back_inserter(s), doc, 0);
-
-// Print to memory buffer using output iterator
-char buffer[4096];                      // You are responsible for making the buffer large enough!
-char *end = print(buffer, doc, 0);      // end contains pointer to character after last printed character
-*end = 0;                               // Add string terminator after XML
-

3. Differences From Regular XML Parsers

RapidXml is an in-situ parser, which allows it to achieve very high parsing speed. In-situ means that parser does not make copies of strings. Instead, it places pointers to the source text in the DOM hierarchy.

3.1 Lifetime Of Source Text

In-situ parsing requires that source text lives at least as long as the document object. If source text is destroyed, names and values of nodes in DOM tree will become destroyed as well. Additionally, whitespace processing, character entity translation, and zero-termination of strings require that source text be modified during parsing (but see non-destructive mode). This makes the text useless for further processing once it was parsed by RapidXml.

- In many cases however, these are not serious issues.

3.2 Ownership Of Strings

Nodes and attributes produced by RapidXml do not own their name and value strings. They merely hold the pointers to them. This means you have to be careful when setting these values manually, by using xml_base::name(const Ch *) or xml_base::value(const Ch *) functions. Care must be taken to ensure that lifetime of the string passed is at least as long as lifetime of the node/attribute. The easiest way to achieve it is to allocate the string from memory_pool owned by the document. Use memory_pool::allocate_string() function for this purpose.

3.3 Destructive Vs Non-Destructive Mode

By default, the parser modifies source text during the parsing process. This is required to achieve character entity translation, whitespace normalization, and zero-termination of strings.

- In some cases this behaviour may be undesirable, for example if source text resides in read only memory, or is mapped to memory directly from file. By using appropriate parser flags (parse_non_destructive), source text modifications can be disabled. However, because RapidXml does in-situ parsing, it obviously has the following side-effects:

4. Performance

RapidXml achieves its speed through use of several techniques:
  • In-situ parsing. When building DOM tree, RapidXml does not make copies of string data, such as node names and values. Instead, it stores pointers to interior of the source text.
  • Use of template metaprogramming techniques. This allows it to move much of the work to compile time. Through magic of the templates, C++ compiler generates a separate copy of parsing code for any combination of parser flags you use. In each copy, all possible decisions are made at compile time and all unused code is omitted.
  • Extensive use of lookup tables for parsing.
  • Hand-tuned C++ with profiling done on several most popular CPUs.
This results in a very small and fast code: a parser which is custom tailored to exact needs with each invocation.

4.1 Comparison With Other Parsers

The table below compares speed of RapidXml to some other parsers, and to strlen() function executed on the same data. On a modern CPU (as of 2007), you can expect parsing throughput to be close to 1 GB/s. As a rule of thumb, parsing speed is about 50-100x faster than Xerces DOM, 30-60x faster than TinyXml, 3-12x faster than pugxml, and about 5% - 30% faster than pugixml, the fastest XML parser I know of.
  • The test file is a real-world, 50kB large, moderately dense XML file.
  • All timing is done by using RDTSC instruction present in Pentium-compatible CPUs.
  • No profile-guided optimizations are used.
  • All parsers are running in their fastest modes.
  • The results are given in CPU cycles per character, so frequency of CPUs is irrelevant.
  • The results are minimum values from a large number of runs, to minimize effects of operating system activity, task switching, interrupt handling etc.
  • A single parse of the test file takes about 1/10th of a millisecond, so with large number of runs there is a good chance of hitting at least one no-interrupt streak, and obtaining undisturbed results.
Platform
Compiler
strlen() RapidXml pugixml 0.3 pugxml TinyXml
Pentium 4
MSVC 8.0
2.5
5.4
7.0
61.7
298.8
Pentium 4
gcc 4.1.1
0.8
6.1
9.5
67.0
413.2
Core 2
MSVC 8.0
1.0
4.5
5.0
24.6
154.8
Core 2
gcc 4.1.1
0.6
4.6
5.4
28.3
229.3
Athlon XP
MSVC 8.0
3.1
7.7
8.0
25.5
182.6
Athlon XP
gcc 4.1.1
0.9
8.2
9.2
33.7
265.2
Pentium 3
MSVC 8.0
2.0
6.3
7.0
30.9
211.9
Pentium 3
gcc 4.1.1
1.0
6.7
8.9
35.3
316.0
(*) All results are in CPU cycles per character of source text

5. Reference

This section lists all classes, functions, constants etc. and describes them in detail.
class - template - rapidxml::memory_pool
- constructor - memory_pool()
- destructor - ~memory_pool()
function allocate_node(node_type type, const Ch *name=0, const Ch *value=0, std::size_t name_size=0, std::size_t value_size=0)
function allocate_attribute(const Ch *name=0, const Ch *value=0, std::size_t name_size=0, std::size_t value_size=0)
function allocate_string(const Ch *source=0, std::size_t size=0)
function clone_node(const xml_node< Ch > *source, xml_node< Ch > *result=0)
function clear()
function set_allocator(alloc_func *af, free_func *ff)

class rapidxml::parse_error
- constructor - parse_error(const char *what, void *where)
function what() const
function where() const

class - template - rapidxml::xml_attribute
- constructor - xml_attribute()
function document() const
function previous_attribute(const Ch *name=0, std::size_t name_size=0, bool case_sensitive=true) const
function next_attribute(const Ch *name=0, std::size_t name_size=0, bool case_sensitive=true) const

class - template - rapidxml::xml_base
- constructor - xml_base()
function name() const
function name_size() const
function value() const
function value_size() const
function name(const Ch *name, std::size_t size)
function name(const Ch *name)
function value(const Ch *value, std::size_t size)
function value(const Ch *value)
function parent() const

class - template - rapidxml::xml_document
- constructor - xml_document()
function parse(Ch *text)
function clear()

class - template - rapidxml::xml_node
- constructor - xml_node(node_type type)
function type() const
function document() const
function first_node(const Ch *name=0, std::size_t name_size=0, bool case_sensitive=true) const
function last_node(const Ch *name=0, std::size_t name_size=0, bool case_sensitive=true) const
function previous_sibling(const Ch *name=0, std::size_t name_size=0, bool case_sensitive=true) const
function next_sibling(const Ch *name=0, std::size_t name_size=0, bool case_sensitive=true) const
function first_attribute(const Ch *name=0, std::size_t name_size=0, bool case_sensitive=true) const
function last_attribute(const Ch *name=0, std::size_t name_size=0, bool case_sensitive=true) const
function type(node_type type)
function prepend_node(xml_node< Ch > *child)
function append_node(xml_node< Ch > *child)
function insert_node(xml_node< Ch > *where, xml_node< Ch > *child)
function remove_first_node()
function remove_last_node()
function remove_node(xml_node< Ch > *where)
function remove_all_nodes()
function prepend_attribute(xml_attribute< Ch > *attribute)
function append_attribute(xml_attribute< Ch > *attribute)
function insert_attribute(xml_attribute< Ch > *where, xml_attribute< Ch > *attribute)
function remove_first_attribute()
function remove_last_attribute()
function remove_attribute(xml_attribute< Ch > *where)
function remove_all_attributes()

namespace rapidxml
enum node_type
function parse_error_handler(const char *what, void *where)
function print(OutIt out, const xml_node< Ch > &node, int flags=0)
function print(std::basic_ostream< Ch > &out, const xml_node< Ch > &node, int flags=0)
function operator<<(std::basic_ostream< Ch > &out, const xml_node< Ch > &node)
- constant - parse_no_data_nodes
- constant - parse_no_element_values
- constant - parse_no_string_terminators
- constant - parse_no_entity_translation
- constant - parse_no_utf8
- constant - parse_declaration_node
- constant - parse_comment_nodes
- constant - parse_doctype_node
- constant - parse_pi_nodes
- constant - parse_validate_closing_tags
- constant - parse_trim_whitespace
- constant - parse_normalize_whitespace
- constant - parse_default
- constant - parse_non_destructive
- constant - parse_fastest
- constant - parse_full
- constant - print_no_indenting

class - template - rapidxml::memory_pool

- - Defined in rapidxml.hpp
- Base class for - xml_document

Description

This class is used by the parser to create new nodes and attributes, without overheads of dynamic memory allocation. In most cases, you will not need to use this class directly. However, if you need to create nodes manually or modify names/values of nodes, you are encouraged to use memory_pool of relevant xml_document to allocate the memory. Not only is this faster than allocating them by using new operator, but also their lifetime will be tied to the lifetime of document, possibly simplyfing memory management.

- Call allocate_node() or allocate_attribute() functions to obtain new nodes or attributes from the pool. You can also call allocate_string() function to allocate strings. Such strings can then be used as names or values of nodes without worrying about their lifetime. Note that there is no free() function -- all allocations are freed at once when clear() function is called, or when the pool is destroyed.

- It is also possible to create a standalone memory_pool, and use it to allocate nodes, whose lifetime will not be tied to any document.

- Pool maintains RAPIDXML_STATIC_POOL_SIZE bytes of statically allocated memory. Until static memory is exhausted, no dynamic memory allocations are done. When static memory is exhausted, pool allocates additional blocks of memory of size RAPIDXML_DYNAMIC_POOL_SIZE each, by using global new[] and delete[] operators. This behaviour can be changed by setting custom allocation routines. Use set_allocator() function to set them.

- Allocations for nodes, attributes and strings are aligned at RAPIDXML_ALIGNMENT bytes. This value defaults to the size of pointer on target architecture.

- To obtain absolutely top performance from the parser, it is important that all nodes are allocated from a single, contiguous block of memory. Otherwise, cache misses when jumping between two (or more) disjoint blocks of memory can slow down parsing quite considerably. If required, you can tweak RAPIDXML_STATIC_POOL_SIZE, RAPIDXML_DYNAMIC_POOL_SIZE and RAPIDXML_ALIGNMENT to obtain best wasted memory to performance compromise. To do it, define their values before rapidxml.hpp file is included.

Parameters

Ch
Character type of created nodes.

- constructor - memory_pool::memory_pool

Synopsis

memory_pool(); -

Description

Constructs empty pool with default allocator functions.

- destructor - memory_pool::~memory_pool

Synopsis

~memory_pool(); -

Description

Destroys pool and frees all the memory. This causes memory occupied by nodes allocated by the pool to be freed. Nodes allocated from the pool are no longer valid.

function memory_pool::allocate_node

Synopsis

xml_node<Ch>* allocate_node(node_type type, const Ch *name=0, const Ch *value=0, std::size_t name_size=0, std::size_t value_size=0); -

Description

Allocates a new node from the pool, and optionally assigns name and value to it. If the allocation request cannot be accomodated, this function will throw std::bad_alloc. If exceptions are disabled by defining RAPIDXML_NO_EXCEPTIONS, this function will call rapidxml::parse_error_handler() function.

Parameters

type
Type of node to create.
name
Name to assign to the node, or 0 to assign no name.
value
Value to assign to the node, or 0 to assign no value.
name_size
Size of name to assign, or 0 to automatically calculate size from name string.
value_size
Size of value to assign, or 0 to automatically calculate size from value string.

Returns

Pointer to allocated node. This pointer will never be NULL.

function memory_pool::allocate_attribute

Synopsis

xml_attribute<Ch>* allocate_attribute(const Ch *name=0, const Ch *value=0, std::size_t name_size=0, std::size_t value_size=0); -

Description

Allocates a new attribute from the pool, and optionally assigns name and value to it. If the allocation request cannot be accomodated, this function will throw std::bad_alloc. If exceptions are disabled by defining RAPIDXML_NO_EXCEPTIONS, this function will call rapidxml::parse_error_handler() function.

Parameters

name
Name to assign to the attribute, or 0 to assign no name.
value
Value to assign to the attribute, or 0 to assign no value.
name_size
Size of name to assign, or 0 to automatically calculate size from name string.
value_size
Size of value to assign, or 0 to automatically calculate size from value string.

Returns

Pointer to allocated attribute. This pointer will never be NULL.

function memory_pool::allocate_string

Synopsis

Ch* allocate_string(const Ch *source=0, std::size_t size=0); -

Description

Allocates a char array of given size from the pool, and optionally copies a given string to it. If the allocation request cannot be accomodated, this function will throw std::bad_alloc. If exceptions are disabled by defining RAPIDXML_NO_EXCEPTIONS, this function will call rapidxml::parse_error_handler() function.

Parameters

source
String to initialize the allocated memory with, or 0 to not initialize it.
size
Number of characters to allocate, or zero to calculate it automatically from source string length; if size is 0, source string must be specified and null terminated.

Returns

Pointer to allocated char array. This pointer will never be NULL.

function memory_pool::clone_node

Synopsis

xml_node<Ch>* clone_node(const xml_node< Ch > *source, xml_node< Ch > *result=0); -

Description

Clones an xml_node and its hierarchy of child nodes and attributes. Nodes and attributes are allocated from this memory pool. Names and values are not cloned, they are shared between the clone and the source. Result node can be optionally specified as a second parameter, in which case its contents will be replaced with cloned source node. This is useful when you want to clone entire document.

Parameters

source
Node to clone.
result
Node to put results in, or 0 to automatically allocate result node

Returns

Pointer to cloned node. This pointer will never be NULL.

function memory_pool::clear

Synopsis

void clear(); -

Description

Clears the pool. This causes memory occupied by nodes allocated by the pool to be freed. Any nodes or strings allocated from the pool will no longer be valid.

function memory_pool::set_allocator

Synopsis

void set_allocator(alloc_func *af, free_func *ff); -

Description

Sets or resets the user-defined memory allocation functions for the pool. This can only be called when no memory is allocated from the pool yet, otherwise results are undefined. Allocation function must not return invalid pointer on failure. It should either throw, stop the program, or use longjmp() function to pass control to other place of program. If it returns invalid pointer, results are undefined.

- User defined allocation functions must have the following forms:

-void *allocate(std::size_t size);
-void free(void *pointer);

Parameters

af
Allocation function, or 0 to restore default function
ff
Free function, or 0 to restore default function

class rapidxml::parse_error

- - Defined in rapidxml.hpp

Description

Parse error exception. This exception is thrown by the parser when an error occurs. Use what() function to get human-readable error message. Use where() function to get a pointer to position within source text where error was detected.

- If throwing exceptions by the parser is undesirable, it can be disabled by defining RAPIDXML_NO_EXCEPTIONS macro before rapidxml.hpp is included. This will cause the parser to call rapidxml::parse_error_handler() function instead of throwing an exception. This function must be defined by the user.

- This class derives from std::exception class.

- constructor - parse_error::parse_error

Synopsis

parse_error(const char *what, void *where); -

Description

Constructs parse error.

function parse_error::what

Synopsis

virtual const char* what() const; -

Description

Gets human readable description of error.

Returns

Pointer to null terminated description of the error.

function parse_error::where

Synopsis

Ch* where() const; -

Description

Gets pointer to character data where error happened. Ch should be the same as char type of xml_document that produced the error.

Returns

Pointer to location within the parsed string where error occured.

class - template - rapidxml::xml_attribute

- - Defined in rapidxml.hpp
- Inherits from - xml_base

Description

Class representing attribute node of XML document. Each attribute has name and value strings, which are available through name() and value() functions (inherited from xml_base). Note that after parse, both name and value of attribute will point to interior of source text used for parsing. Thus, this text must persist in memory for the lifetime of attribute.

Parameters

Ch
Character type to use.

- constructor - xml_attribute::xml_attribute

Synopsis

xml_attribute(); -

Description

Constructs an empty attribute with the specified type. Consider using memory_pool of appropriate xml_document if allocating attributes manually.

function xml_attribute::document

Synopsis

xml_document<Ch>* document() const; -

Description

Gets document of which attribute is a child.

Returns

Pointer to document that contains this attribute, or 0 if there is no parent document.

function xml_attribute::previous_attribute

Synopsis

xml_attribute<Ch>* previous_attribute(const Ch *name=0, std::size_t name_size=0, bool case_sensitive=true) const; -

Description

Gets previous attribute, optionally matching attribute name.

Parameters

name
Name of attribute to find, or 0 to return previous attribute regardless of its name; this string doesn't have to be zero-terminated if name_size is non-zero
name_size
Size of name, in characters, or 0 to have size calculated automatically from string
case_sensitive
Should name comparison be case-sensitive; non case-sensitive comparison works properly only for ASCII characters

Returns

Pointer to found attribute, or 0 if not found.

function xml_attribute::next_attribute

Synopsis

xml_attribute<Ch>* next_attribute(const Ch *name=0, std::size_t name_size=0, bool case_sensitive=true) const; -

Description

Gets next attribute, optionally matching attribute name.

Parameters

name
Name of attribute to find, or 0 to return next attribute regardless of its name; this string doesn't have to be zero-terminated if name_size is non-zero
name_size
Size of name, in characters, or 0 to have size calculated automatically from string
case_sensitive
Should name comparison be case-sensitive; non case-sensitive comparison works properly only for ASCII characters

Returns

Pointer to found attribute, or 0 if not found.

class - template - rapidxml::xml_base

- - Defined in rapidxml.hpp
- Base class for - xml_attribute xml_node

Description

Base class for xml_node and xml_attribute implementing common functions: name(), name_size(), value(), value_size() and parent().

Parameters

Ch
Character type to use

- constructor - xml_base::xml_base

Synopsis

xml_base(); -

function xml_base::name

Synopsis

Ch* name() const; -

Description

Gets name of the node. Interpretation of name depends on type of node. Note that name will not be zero-terminated if rapidxml::parse_no_string_terminators option was selected during parse.

- Use name_size() function to determine length of the name.

Returns

Name of node, or empty string if node has no name.

function xml_base::name_size

Synopsis

std::size_t name_size() const; -

Description

Gets size of node name, not including terminator character. This function works correctly irrespective of whether name is or is not zero terminated.

Returns

Size of node name, in characters.

function xml_base::value

Synopsis

Ch* value() const; -

Description

Gets value of node. Interpretation of value depends on type of node. Note that value will not be zero-terminated if rapidxml::parse_no_string_terminators option was selected during parse.

- Use value_size() function to determine length of the value.

Returns

Value of node, or empty string if node has no value.

function xml_base::value_size

Synopsis

std::size_t value_size() const; -

Description

Gets size of node value, not including terminator character. This function works correctly irrespective of whether value is or is not zero terminated.

Returns

Size of node value, in characters.

function xml_base::name

Synopsis

void name(const Ch *name, std::size_t size); -

Description

Sets name of node to a non zero-terminated string. See Ownership Of Strings .

- Note that node does not own its name or value, it only stores a pointer to it. It will not delete or otherwise free the pointer on destruction. It is reponsibility of the user to properly manage lifetime of the string. The easiest way to achieve it is to use memory_pool of the document to allocate the string - on destruction of the document the string will be automatically freed.

- Size of name must be specified separately, because name does not have to be zero terminated. Use name(const Ch *) function to have the length automatically calculated (string must be zero terminated).

Parameters

name
Name of node to set. Does not have to be zero terminated.
size
Size of name, in characters. This does not include zero terminator, if one is present.

function xml_base::name

Synopsis

void name(const Ch *name); -

Description

Sets name of node to a zero-terminated string. See also Ownership Of Strings and xml_node::name(const Ch *, std::size_t).

Parameters

name
Name of node to set. Must be zero terminated.

function xml_base::value

Synopsis

void value(const Ch *value, std::size_t size); -

Description

Sets value of node to a non zero-terminated string. See Ownership Of Strings .

- Note that node does not own its name or value, it only stores a pointer to it. It will not delete or otherwise free the pointer on destruction. It is reponsibility of the user to properly manage lifetime of the string. The easiest way to achieve it is to use memory_pool of the document to allocate the string - on destruction of the document the string will be automatically freed.

- Size of value must be specified separately, because it does not have to be zero terminated. Use value(const Ch *) function to have the length automatically calculated (string must be zero terminated).

- If an element has a child node of type node_data, it will take precedence over element value when printing. If you want to manipulate data of elements using values, use parser flag rapidxml::parse_no_data_nodes to prevent creation of data nodes by the parser.

Parameters

value
value of node to set. Does not have to be zero terminated.
size
Size of value, in characters. This does not include zero terminator, if one is present.

function xml_base::value

Synopsis

void value(const Ch *value); -

Description

Sets value of node to a zero-terminated string. See also Ownership Of Strings and xml_node::value(const Ch *, std::size_t).

Parameters

value
Vame of node to set. Must be zero terminated.

function xml_base::parent

Synopsis

xml_node<Ch>* parent() const; -

Description

Gets node parent.

Returns

Pointer to parent node, or 0 if there is no parent.

class - template - rapidxml::xml_document

- - Defined in rapidxml.hpp
- Inherits from - xml_node memory_pool

Description

This class represents root of the DOM hierarchy. It is also an xml_node and a memory_pool through public inheritance. Use parse() function to build a DOM tree from a zero-terminated XML text string. parse() function allocates memory for nodes and attributes by using functions of xml_document, which are inherited from memory_pool. To access root node of the document, use the document itself, as if it was an xml_node.

Parameters

Ch
Character type to use.

- constructor - xml_document::xml_document

Synopsis

xml_document(); -

Description

Constructs empty XML document.

function xml_document::parse

Synopsis

void parse(Ch *text); -

Description

Parses zero-terminated XML string according to given flags. Passed string will be modified by the parser, unless rapidxml::parse_non_destructive flag is used. The string must persist for the lifetime of the document. In case of error, rapidxml::parse_error exception will be thrown.

- If you want to parse contents of a file, you must first load the file into the memory, and pass pointer to its beginning. Make sure that data is zero-terminated.

- Document can be parsed into multiple times. Each new call to parse removes previous nodes and attributes (if any), but does not clear memory pool.

Parameters

text
XML data to parse; pointer is non-const to denote fact that this data may be modified by the parser.

function xml_document::clear

Synopsis

void clear(); -

Description

Clears the document by deleting all nodes and clearing the memory pool. All nodes owned by document pool are destroyed.

class - template - rapidxml::xml_node

- - Defined in rapidxml.hpp
- Inherits from - xml_base
- Base class for - xml_document

Description

Class representing a node of XML document. Each node may have associated name and value strings, which are available through name() and value() functions. Interpretation of name and value depends on type of the node. Type of node can be determined by using type() function.

- Note that after parse, both name and value of node, if any, will point interior of source text used for parsing. Thus, this text must persist in the memory for the lifetime of node.

Parameters

Ch
Character type to use.

- constructor - xml_node::xml_node

Synopsis

xml_node(node_type type); -

Description

Constructs an empty node with the specified type. Consider using memory_pool of appropriate document to allocate nodes manually.

Parameters

type
Type of node to construct.

function xml_node::type

Synopsis

node_type type() const; -

Description

Gets type of node.

Returns

Type of node.

function xml_node::document

Synopsis

xml_document<Ch>* document() const; -

Description

Gets document of which node is a child.

Returns

Pointer to document that contains this node, or 0 if there is no parent document.

function xml_node::first_node

Synopsis

xml_node<Ch>* first_node(const Ch *name=0, std::size_t name_size=0, bool case_sensitive=true) const; -

Description

Gets first child node, optionally matching node name.

Parameters

name
Name of child to find, or 0 to return first child regardless of its name; this string doesn't have to be zero-terminated if name_size is non-zero
name_size
Size of name, in characters, or 0 to have size calculated automatically from string
case_sensitive
Should name comparison be case-sensitive; non case-sensitive comparison works properly only for ASCII characters

Returns

Pointer to found child, or 0 if not found.

function xml_node::last_node

Synopsis

xml_node<Ch>* last_node(const Ch *name=0, std::size_t name_size=0, bool case_sensitive=true) const; -

Description

Gets last child node, optionally matching node name. Behaviour is undefined if node has no children. Use first_node() to test if node has children.

Parameters

name
Name of child to find, or 0 to return last child regardless of its name; this string doesn't have to be zero-terminated if name_size is non-zero
name_size
Size of name, in characters, or 0 to have size calculated automatically from string
case_sensitive
Should name comparison be case-sensitive; non case-sensitive comparison works properly only for ASCII characters

Returns

Pointer to found child, or 0 if not found.

function xml_node::previous_sibling

Synopsis

xml_node<Ch>* previous_sibling(const Ch *name=0, std::size_t name_size=0, bool case_sensitive=true) const; -

Description

Gets previous sibling node, optionally matching node name. Behaviour is undefined if node has no parent. Use parent() to test if node has a parent.

Parameters

name
Name of sibling to find, or 0 to return previous sibling regardless of its name; this string doesn't have to be zero-terminated if name_size is non-zero
name_size
Size of name, in characters, or 0 to have size calculated automatically from string
case_sensitive
Should name comparison be case-sensitive; non case-sensitive comparison works properly only for ASCII characters

Returns

Pointer to found sibling, or 0 if not found.

function xml_node::next_sibling

Synopsis

xml_node<Ch>* next_sibling(const Ch *name=0, std::size_t name_size=0, bool case_sensitive=true) const; -

Description

Gets next sibling node, optionally matching node name. Behaviour is undefined if node has no parent. Use parent() to test if node has a parent.

Parameters

name
Name of sibling to find, or 0 to return next sibling regardless of its name; this string doesn't have to be zero-terminated if name_size is non-zero
name_size
Size of name, in characters, or 0 to have size calculated automatically from string
case_sensitive
Should name comparison be case-sensitive; non case-sensitive comparison works properly only for ASCII characters

Returns

Pointer to found sibling, or 0 if not found.

function xml_node::first_attribute

Synopsis

xml_attribute<Ch>* first_attribute(const Ch *name=0, std::size_t name_size=0, bool case_sensitive=true) const; -

Description

Gets first attribute of node, optionally matching attribute name.

Parameters

name
Name of attribute to find, or 0 to return first attribute regardless of its name; this string doesn't have to be zero-terminated if name_size is non-zero
name_size
Size of name, in characters, or 0 to have size calculated automatically from string
case_sensitive
Should name comparison be case-sensitive; non case-sensitive comparison works properly only for ASCII characters

Returns

Pointer to found attribute, or 0 if not found.

function xml_node::last_attribute

Synopsis

xml_attribute<Ch>* last_attribute(const Ch *name=0, std::size_t name_size=0, bool case_sensitive=true) const; -

Description

Gets last attribute of node, optionally matching attribute name.

Parameters

name
Name of attribute to find, or 0 to return last attribute regardless of its name; this string doesn't have to be zero-terminated if name_size is non-zero
name_size
Size of name, in characters, or 0 to have size calculated automatically from string
case_sensitive
Should name comparison be case-sensitive; non case-sensitive comparison works properly only for ASCII characters

Returns

Pointer to found attribute, or 0 if not found.

function xml_node::type

Synopsis

void type(node_type type); -

Description

Sets type of node.

Parameters

type
Type of node to set.

function xml_node::prepend_node

Synopsis

void prepend_node(xml_node< Ch > *child); -

Description

Prepends a new child node. The prepended child becomes the first child, and all existing children are moved one position back.

Parameters

child
Node to prepend.

function xml_node::append_node

Synopsis

void append_node(xml_node< Ch > *child); -

Description

Appends a new child node. The appended child becomes the last child.

Parameters

child
Node to append.

function xml_node::insert_node

Synopsis

void insert_node(xml_node< Ch > *where, xml_node< Ch > *child); -

Description

Inserts a new child node at specified place inside the node. All children after and including the specified node are moved one position back.

Parameters

where
Place where to insert the child, or 0 to insert at the back.
child
Node to insert.

function xml_node::remove_first_node

Synopsis

void remove_first_node(); -

Description

Removes first child node. If node has no children, behaviour is undefined. Use first_node() to test if node has children.

function xml_node::remove_last_node

Synopsis

void remove_last_node(); -

Description

Removes last child of the node. If node has no children, behaviour is undefined. Use first_node() to test if node has children.

function xml_node::remove_node

Synopsis

void remove_node(xml_node< Ch > *where); -

Description

Removes specified child from the node.

function xml_node::remove_all_nodes

Synopsis

void remove_all_nodes(); -

Description

Removes all child nodes (but not attributes).

function xml_node::prepend_attribute

Synopsis

void prepend_attribute(xml_attribute< Ch > *attribute); -

Description

Prepends a new attribute to the node.

Parameters

attribute
Attribute to prepend.

function xml_node::append_attribute

Synopsis

void append_attribute(xml_attribute< Ch > *attribute); -

Description

Appends a new attribute to the node.

Parameters

attribute
Attribute to append.

function xml_node::insert_attribute

Synopsis

void insert_attribute(xml_attribute< Ch > *where, xml_attribute< Ch > *attribute); -

Description

Inserts a new attribute at specified place inside the node. All attributes after and including the specified attribute are moved one position back.

Parameters

where
Place where to insert the attribute, or 0 to insert at the back.
attribute
Attribute to insert.

function xml_node::remove_first_attribute

Synopsis

void remove_first_attribute(); -

Description

Removes first attribute of the node. If node has no attributes, behaviour is undefined. Use first_attribute() to test if node has attributes.

function xml_node::remove_last_attribute

Synopsis

void remove_last_attribute(); -

Description

Removes last attribute of the node. If node has no attributes, behaviour is undefined. Use first_attribute() to test if node has attributes.

function xml_node::remove_attribute

Synopsis

void remove_attribute(xml_attribute< Ch > *where); -

Description

Removes specified attribute from node.

Parameters

where
Pointer to attribute to be removed.

function xml_node::remove_all_attributes

Synopsis

void remove_all_attributes(); -

Description

Removes all attributes of node.

enum node_type

Description

Enumeration listing all node types produced by the parser. Use xml_node::type() function to query node type.

Values

node_document
A document node. Name and value are empty.
node_element
An element node. Name contains element name. Value contains text of first data node.
node_data
A data node. Name is empty. Value contains data text.
node_cdata
A CDATA node. Name is empty. Value contains data text.
node_comment
A comment node. Name is empty. Value contains comment text.
node_declaration
A declaration node. Name and value are empty. Declaration parameters (version, encoding and standalone) are in node attributes.
node_doctype
A DOCTYPE node. Name is empty. Value contains DOCTYPE text.
node_pi
A PI node. Name contains target. Value contains instructions.

function parse_error_handler

Synopsis

void rapidxml::parse_error_handler(const char *what, void *where); -

Description

When exceptions are disabled by defining RAPIDXML_NO_EXCEPTIONS, this function is called to notify user about the error. It must be defined by the user.

- This function cannot return. If it does, the results are undefined.

- A very simple definition might look like that: - void rapidxml::parse_error_handler(const char *what, void *where) - { - std::cout << "Parse error: " << what << "\n"; - std::abort(); - } -

Parameters

what
Human readable description of the error.
where
Pointer to character data where error was detected.

function print

Synopsis

OutIt rapidxml::print(OutIt out, const xml_node< Ch > &node, int flags=0); -

Description

Prints XML to given output iterator.

Parameters

out
Output iterator to print to.
node
Node to be printed. Pass xml_document to print entire document.
flags
Flags controlling how XML is printed.

Returns

Output iterator pointing to position immediately after last character of printed text.

function print

Synopsis

std::basic_ostream<Ch>& rapidxml::print(std::basic_ostream< Ch > &out, const xml_node< Ch > &node, int flags=0); -

Description

Prints XML to given output stream.

Parameters

out
Output stream to print to.
node
Node to be printed. Pass xml_document to print entire document.
flags
Flags controlling how XML is printed.

Returns

Output stream.

function operator<<

Synopsis

std::basic_ostream<Ch>& rapidxml::operator<<(std::basic_ostream< Ch > &out, const xml_node< Ch > &node); -

Description

Prints formatted XML to given output stream. Uses default printing flags. Use print() function to customize printing process.

Parameters

out
Output stream to print to.
node
Node to be printed.

Returns

Output stream.

- constant - parse_no_data_nodes

Synopsis

const int parse_no_data_nodes - = 0x1; -

Description

Parse flag instructing the parser to not create data nodes. Text of first data node will still be placed in value of parent element, unless rapidxml::parse_no_element_values flag is also specified. Can be combined with other flags by use of | operator.

- See xml_document::parse() function.

- constant - parse_no_element_values

Synopsis

const int parse_no_element_values - = 0x2; -

Description

Parse flag instructing the parser to not use text of first data node as a value of parent element. Can be combined with other flags by use of | operator. Note that child data nodes of element node take precendence over its value when printing. That is, if element has one or more child data nodes and a value, the value will be ignored. Use rapidxml::parse_no_data_nodes flag to prevent creation of data nodes if you want to manipulate data using values of elements.

- See xml_document::parse() function.

- constant - parse_no_string_terminators

Synopsis

const int parse_no_string_terminators - = 0x4; -

Description

Parse flag instructing the parser to not place zero terminators after strings in the source text. By default zero terminators are placed, modifying source text. Can be combined with other flags by use of | operator.

- See xml_document::parse() function.

- constant - parse_no_entity_translation

Synopsis

const int parse_no_entity_translation - = 0x8; -

Description

Parse flag instructing the parser to not translate entities in the source text. By default entities are translated, modifying source text. Can be combined with other flags by use of | operator.

- See xml_document::parse() function.

- constant - parse_no_utf8

Synopsis

const int parse_no_utf8 - = 0x10; -

Description

Parse flag instructing the parser to disable UTF-8 handling and assume plain 8 bit characters. By default, UTF-8 handling is enabled. Can be combined with other flags by use of | operator.

- See xml_document::parse() function.

- constant - parse_declaration_node

Synopsis

const int parse_declaration_node - = 0x20; -

Description

Parse flag instructing the parser to create XML declaration node. By default, declaration node is not created. Can be combined with other flags by use of | operator.

- See xml_document::parse() function.

- constant - parse_comment_nodes

Synopsis

const int parse_comment_nodes - = 0x40; -

Description

Parse flag instructing the parser to create comments nodes. By default, comment nodes are not created. Can be combined with other flags by use of | operator.

- See xml_document::parse() function.

- constant - parse_doctype_node

Synopsis

const int parse_doctype_node - = 0x80; -

Description

Parse flag instructing the parser to create DOCTYPE node. By default, doctype node is not created. Although W3C specification allows at most one DOCTYPE node, RapidXml will silently accept documents with more than one. Can be combined with other flags by use of | operator.

- See xml_document::parse() function.

- constant - parse_pi_nodes

Synopsis

const int parse_pi_nodes - = 0x100; -

Description

Parse flag instructing the parser to create PI nodes. By default, PI nodes are not created. Can be combined with other flags by use of | operator.

- See xml_document::parse() function.

- constant - parse_validate_closing_tags

Synopsis

const int parse_validate_closing_tags - = 0x200; -

Description

Parse flag instructing the parser to validate closing tag names. If not set, name inside closing tag is irrelevant to the parser. By default, closing tags are not validated. Can be combined with other flags by use of | operator.

- See xml_document::parse() function.

- constant - parse_trim_whitespace

Synopsis

const int parse_trim_whitespace - = 0x400; -

Description

Parse flag instructing the parser to trim all leading and trailing whitespace of data nodes. By default, whitespace is not trimmed. This flag does not cause the parser to modify source text. Can be combined with other flags by use of | operator.

- See xml_document::parse() function.

- constant - parse_normalize_whitespace

Synopsis

const int parse_normalize_whitespace - = 0x800; -

Description

Parse flag instructing the parser to condense all whitespace runs of data nodes to a single space character. Trimming of leading and trailing whitespace of data is controlled by rapidxml::parse_trim_whitespace flag. By default, whitespace is not normalized. If this flag is specified, source text will be modified. Can be combined with other flags by use of | operator.

- See xml_document::parse() function.

- constant - parse_default

Synopsis

const int parse_default - = 0; -

Description

Parse flags which represent default behaviour of the parser. This is always equal to 0, so that all other flags can be simply ored together. Normally there is no need to inconveniently disable flags by anding with their negated (~) values. This also means that meaning of each flag is a negation of the default setting. For example, if flag name is rapidxml::parse_no_utf8, it means that utf-8 is enabled by default, and using the flag will disable it.

- See xml_document::parse() function.

- constant - parse_non_destructive

Synopsis

const int parse_non_destructive - = parse_no_string_terminators | parse_no_entity_translation; -

Description

A combination of parse flags that forbids any modifications of the source text. This also results in faster parsing. However, note that the following will occur:
  • names and values of nodes will not be zero terminated, you have to use xml_base::name_size() and xml_base::value_size() functions to determine where name and value ends
  • entities will not be translated
  • whitespace will not be normalized
-See xml_document::parse() function.

- constant - parse_fastest

Synopsis

const int parse_fastest - = parse_non_destructive | parse_no_data_nodes; -

Description

A combination of parse flags resulting in fastest possible parsing, without sacrificing important data.

- See xml_document::parse() function.

- constant - parse_full

Synopsis

const int parse_full - = parse_declaration_node | parse_comment_nodes | parse_doctype_node | parse_pi_nodes | parse_validate_closing_tags; -

Description

A combination of parse flags resulting in largest amount of data being extracted. This usually results in slowest parsing.

- See xml_document::parse() function.

- constant - print_no_indenting

Synopsis

const int print_no_indenting - = 0x1; -

Description

Printer flag instructing the printer to suppress indenting of XML. See print() function.

\ No newline at end of file diff --git a/lib/cereal-1.3.0/include/cereal/external/rapidxml/rapidxml.hpp b/lib/cereal-1.3.0/include/cereal/external/rapidxml/rapidxml.hpp deleted file mode 100644 index d82893a63..000000000 --- a/lib/cereal-1.3.0/include/cereal/external/rapidxml/rapidxml.hpp +++ /dev/null @@ -1,2624 +0,0 @@ -#ifndef CEREAL_RAPIDXML_HPP_INCLUDED -#define CEREAL_RAPIDXML_HPP_INCLUDED - -// Copyright (C) 2006, 2009 Marcin Kalicinski -// Version 1.13 -// Revision $DateTime: 2009/05/13 01:46:17 $ - -// If standard library is disabled, user must provide implementations of required functions and typedefs -#if !defined(CEREAL_RAPIDXML_NO_STDLIB) - #include // For std::size_t - #include // For assert - #include // For placement new -#endif - -// On MSVC, disable "conditional expression is constant" warning (level 4). -// This warning is almost impossible to avoid with certain types of templated code -#ifdef _MSC_VER - #pragma warning(push) - #pragma warning(disable:4127) // Conditional expression is constant - #pragma warning(disable:4100) // unreferenced formal parameter -#endif - -/////////////////////////////////////////////////////////////////////////// -// CEREAL_RAPIDXML_PARSE_ERROR - -#if defined(CEREAL_RAPIDXML_NO_EXCEPTIONS) - -#define CEREAL_RAPIDXML_PARSE_ERROR(what, where) { parse_error_handler(what, where); assert(0); } - -namespace cereal { -namespace rapidxml -{ - //! When exceptions are disabled by defining CEREAL_RAPIDXML_NO_EXCEPTIONS, - //! this function is called to notify user about the error. - //! It must be defined by the user. - //!

- //! This function cannot return. If it does, the results are undefined. - //!

- //! A very simple definition might look like that: - //! 

-    //! void %rapidxml::%parse_error_handler(const char *what, void *where)
-    //! {
-    //!     std::cout << "Parse error: " << what << "\n";
-    //!     std::abort();
-    //! }
-    //!
- //! \param what Human readable description of the error. - //! \param where Pointer to character data where error was detected. - void parse_error_handler(const char *what, void *where); -} -} // end namespace cereal - -#else - -#include // For std::exception - -#define CEREAL_RAPIDXML_PARSE_ERROR(what, where) throw parse_error(what, where) - -namespace cereal { -namespace rapidxml -{ - - //! Parse error exception. - //! This exception is thrown by the parser when an error occurs. - //! Use what() function to get human-readable error message. - //! Use where() function to get a pointer to position within source text where error was detected. - //!

- //! If throwing exceptions by the parser is undesirable, - //! it can be disabled by defining CEREAL_RAPIDXML_NO_EXCEPTIONS macro before rapidxml.hpp is included. - //! This will cause the parser to call rapidxml::parse_error_handler() function instead of throwing an exception. - //! This function must be defined by the user. - //!

- //! This class derives from std::exception class. - class parse_error: public std::exception - { - - public: - - //! Constructs parse error - parse_error(const char *what_, void *where_) - : m_what(what_) - , m_where(where_) - { - } - - //! Gets human readable description of error. - //! \return Pointer to null terminated description of the error. - virtual const char *what() const CEREAL_NOEXCEPT override - { - return m_what; - } - - //! Gets pointer to character data where error happened. - //! Ch should be the same as char type of xml_document that produced the error. - //! \return Pointer to location within the parsed string where error occured. - template - Ch *where() const - { - return reinterpret_cast(m_where); - } - - private: - - const char *m_what; - void *m_where; - - }; -} -} // end namespace cereal - -#endif - -/////////////////////////////////////////////////////////////////////////// -// Pool sizes - -#ifndef CEREAL_RAPIDXML_STATIC_POOL_SIZE - // Size of static memory block of memory_pool. - // Define CEREAL_RAPIDXML_STATIC_POOL_SIZE before including rapidxml.hpp if you want to override the default value. - // No dynamic memory allocations are performed by memory_pool until static memory is exhausted. - #define CEREAL_RAPIDXML_STATIC_POOL_SIZE (64 * 1024) -#endif - -#ifndef CEREAL_RAPIDXML_DYNAMIC_POOL_SIZE - // Size of dynamic memory block of memory_pool. - // Define CEREAL_RAPIDXML_DYNAMIC_POOL_SIZE before including rapidxml.hpp if you want to override the default value. - // After the static block is exhausted, dynamic blocks with approximately this size are allocated by memory_pool. - #define CEREAL_RAPIDXML_DYNAMIC_POOL_SIZE (64 * 1024) -#endif - -#ifndef CEREAL_RAPIDXML_ALIGNMENT - // Memory allocation alignment. - // Define CEREAL_RAPIDXML_ALIGNMENT before including rapidxml.hpp if you want to override the default value, which is the size of pointer. - // All memory allocations for nodes, attributes and strings will be aligned to this value. - // This must be a power of 2 and at least 1, otherwise memory_pool will not work. - #define CEREAL_RAPIDXML_ALIGNMENT sizeof(void *) -#endif - -namespace cereal { -namespace rapidxml -{ - // Forward declarations - template class xml_node; - template class xml_attribute; - template class xml_document; - - //! Enumeration listing all node types produced by the parser. - //! Use xml_node::type() function to query node type. - enum node_type - { - node_document, //!< A document node. Name and value are empty. - node_element, //!< An element node. Name contains element name. Value contains text of first data node. - node_data, //!< A data node. Name is empty. Value contains data text. - node_cdata, //!< A CDATA node. Name is empty. Value contains data text. - node_comment, //!< A comment node. Name is empty. Value contains comment text. - node_declaration, //!< A declaration node. Name and value are empty. Declaration parameters (version, encoding and standalone) are in node attributes. - node_doctype, //!< A DOCTYPE node. Name is empty. Value contains DOCTYPE text. - node_pi //!< A PI node. Name contains target. Value contains instructions. - }; - - /////////////////////////////////////////////////////////////////////// - // Parsing flags - - //! Parse flag instructing the parser to not create data nodes. - //! Text of first data node will still be placed in value of parent element, unless rapidxml::parse_no_element_values flag is also specified. - //! Can be combined with other flags by use of | operator. - //!

- //! See xml_document::parse() function. - const int parse_no_data_nodes = 0x1; - - //! Parse flag instructing the parser to not use text of first data node as a value of parent element. - //! Can be combined with other flags by use of | operator. - //! Note that child data nodes of element node take precendence over its value when printing. - //! That is, if element has one or more child data nodes and a value, the value will be ignored. - //! Use rapidxml::parse_no_data_nodes flag to prevent creation of data nodes if you want to manipulate data using values of elements. - //!

- //! See xml_document::parse() function. - const int parse_no_element_values = 0x2; - - //! Parse flag instructing the parser to not place zero terminators after strings in the source text. - //! By default zero terminators are placed, modifying source text. - //! Can be combined with other flags by use of | operator. - //!

- //! See xml_document::parse() function. - const int parse_no_string_terminators = 0x4; - - //! Parse flag instructing the parser to not translate entities in the source text. - //! By default entities are translated, modifying source text. - //! Can be combined with other flags by use of | operator. - //!

- //! See xml_document::parse() function. - const int parse_no_entity_translation = 0x8; - - //! Parse flag instructing the parser to disable UTF-8 handling and assume plain 8 bit characters. - //! By default, UTF-8 handling is enabled. - //! Can be combined with other flags by use of | operator. - //!

- //! See xml_document::parse() function. - const int parse_no_utf8 = 0x10; - - //! Parse flag instructing the parser to create XML declaration node. - //! By default, declaration node is not created. - //! Can be combined with other flags by use of | operator. - //!

- //! See xml_document::parse() function. - const int parse_declaration_node = 0x20; - - //! Parse flag instructing the parser to create comments nodes. - //! By default, comment nodes are not created. - //! Can be combined with other flags by use of | operator. - //!

- //! See xml_document::parse() function. - const int parse_comment_nodes = 0x40; - - //! Parse flag instructing the parser to create DOCTYPE node. - //! By default, doctype node is not created. - //! Although W3C specification allows at most one DOCTYPE node, RapidXml will silently accept documents with more than one. - //! Can be combined with other flags by use of | operator. - //!

- //! See xml_document::parse() function. - const int parse_doctype_node = 0x80; - - //! Parse flag instructing the parser to create PI nodes. - //! By default, PI nodes are not created. - //! Can be combined with other flags by use of | operator. - //!

- //! See xml_document::parse() function. - const int parse_pi_nodes = 0x100; - - //! Parse flag instructing the parser to validate closing tag names. - //! If not set, name inside closing tag is irrelevant to the parser. - //! By default, closing tags are not validated. - //! Can be combined with other flags by use of | operator. - //!

- //! See xml_document::parse() function. - const int parse_validate_closing_tags = 0x200; - - //! Parse flag instructing the parser to trim all leading and trailing whitespace of data nodes. - //! By default, whitespace is not trimmed. - //! This flag does not cause the parser to modify source text. - //! Can be combined with other flags by use of | operator. - //!

- //! See xml_document::parse() function. - const int parse_trim_whitespace = 0x400; - - //! Parse flag instructing the parser to condense all whitespace runs of data nodes to a single space character. - //! Trimming of leading and trailing whitespace of data is controlled by rapidxml::parse_trim_whitespace flag. - //! By default, whitespace is not normalized. - //! If this flag is specified, source text will be modified. - //! Can be combined with other flags by use of | operator. - //!

- //! See xml_document::parse() function. - const int parse_normalize_whitespace = 0x800; - - // Compound flags - - //! Parse flags which represent default behaviour of the parser. - //! This is always equal to 0, so that all other flags can be simply ored together. - //! Normally there is no need to inconveniently disable flags by anding with their negated (~) values. - //! This also means that meaning of each flag is a negation of the default setting. - //! For example, if flag name is rapidxml::parse_no_utf8, it means that utf-8 is enabled by default, - //! and using the flag will disable it. - //!

- //! See xml_document::parse() function. - const int parse_default = 0; - - //! A combination of parse flags that forbids any modifications of the source text. - //! This also results in faster parsing. However, note that the following will occur: - //!
    - //!
  • names and values of nodes will not be zero terminated, you have to use xml_base::name_size() and xml_base::value_size() functions to determine where name and value ends
    • - //!
  • entities will not be translated
    • - //!
  • whitespace will not be normalized
    • - //!
- //! See xml_document::parse() function. - const int parse_non_destructive = parse_no_string_terminators | parse_no_entity_translation; - - //! A combination of parse flags resulting in fastest possible parsing, without sacrificing important data. - //!

- //! See xml_document::parse() function. - const int parse_fastest = parse_non_destructive | parse_no_data_nodes; - - //! A combination of parse flags resulting in largest amount of data being extracted. - //! This usually results in slowest parsing. - //!

- //! See xml_document::parse() function. - const int parse_full = parse_declaration_node | parse_comment_nodes | parse_doctype_node | parse_pi_nodes | parse_validate_closing_tags; - - /////////////////////////////////////////////////////////////////////// - // Internals - - //! \cond internal - namespace internal - { - - // Struct that contains lookup tables for the parser - // It must be a template to allow correct linking (because it has static data members, which are defined in a header file). - template - struct lookup_tables - { - static const unsigned char lookup_whitespace[256]; // Whitespace table - static const unsigned char lookup_node_name[256]; // Node name table - static const unsigned char lookup_text[256]; // Text table - static const unsigned char lookup_text_pure_no_ws[256]; // Text table - static const unsigned char lookup_text_pure_with_ws[256]; // Text table - static const unsigned char lookup_attribute_name[256]; // Attribute name table - static const unsigned char lookup_attribute_data_1[256]; // Attribute data table with single quote - static const unsigned char lookup_attribute_data_1_pure[256]; // Attribute data table with single quote - static const unsigned char lookup_attribute_data_2[256]; // Attribute data table with double quotes - static const unsigned char lookup_attribute_data_2_pure[256]; // Attribute data table with double quotes - static const unsigned char lookup_digits[256]; // Digits - static const unsigned char lookup_upcase[256]; // To uppercase conversion table for ASCII characters - }; - - // Find length of the string - template - inline std::size_t measure(const Ch *p) - { - const Ch *tmp = p; - while (*tmp) - ++tmp; - return static_cast(tmp - p); - } - - // Compare strings for equality - template - inline bool compare(const Ch *p1, std::size_t size1, const Ch *p2, std::size_t size2, bool case_sensitive) - { - if (size1 != size2) - return false; - if (case_sensitive) - { - for (const Ch *end = p1 + size1; p1 < end; ++p1, ++p2) - if (*p1 != *p2) - return false; - } - else - { - for (const Ch *end = p1 + size1; p1 < end; ++p1, ++p2) - if (lookup_tables<0>::lookup_upcase[static_cast(*p1)] != lookup_tables<0>::lookup_upcase[static_cast(*p2)]) - return false; - } - return true; - } - - template - inline bool preserve_space(xml_node* node) - { - const Ch preserve_value[] = { Ch('p'), Ch('r'), Ch('e'), Ch('s'), Ch('e'), Ch('r'), Ch('v'), Ch('e') }; - const xml_attribute* space = node->first_attribute("xml:space"); - return space && internal::compare(space->value(), space->value_size(), preserve_value, sizeof(preserve_value) / sizeof(Ch), true); - } - } - //! \endcond - - /////////////////////////////////////////////////////////////////////// - // Memory pool - - //! This class is used by the parser to create new nodes and attributes, without overheads of dynamic memory allocation. - //! In most cases, you will not need to use this class directly. - //! However, if you need to create nodes manually or modify names/values of nodes, - //! you are encouraged to use memory_pool of relevant xml_document to allocate the memory. - //! Not only is this faster than allocating them by using new operator, - //! but also their lifetime will be tied to the lifetime of document, - //! possibly simplyfing memory management. - //!

- //! Call allocate_node() or allocate_attribute() functions to obtain new nodes or attributes from the pool. - //! You can also call allocate_string() function to allocate strings. - //! Such strings can then be used as names or values of nodes without worrying about their lifetime. - //! Note that there is no free() function -- all allocations are freed at once when clear() function is called, - //! or when the pool is destroyed. - //!

- //! It is also possible to create a standalone memory_pool, and use it - //! to allocate nodes, whose lifetime will not be tied to any document. - //!

- //! Pool maintains CEREAL_RAPIDXML_STATIC_POOL_SIZE bytes of statically allocated memory. - //! Until static memory is exhausted, no dynamic memory allocations are done. - //! When static memory is exhausted, pool allocates additional blocks of memory of size CEREAL_RAPIDXML_DYNAMIC_POOL_SIZE each, - //! by using global new[] and delete[] operators. - //! This behaviour can be changed by setting custom allocation routines. - //! Use set_allocator() function to set them. - //!

- //! Allocations for nodes, attributes and strings are aligned at CEREAL_RAPIDXML_ALIGNMENT bytes. - //! This value defaults to the size of pointer on target architecture. - //!

- //! To obtain absolutely top performance from the parser, - //! it is important that all nodes are allocated from a single, contiguous block of memory. - //! Otherwise, cache misses when jumping between two (or more) disjoint blocks of memory can slow down parsing quite considerably. - //! If required, you can tweak CEREAL_RAPIDXML_STATIC_POOL_SIZE, CEREAL_RAPIDXML_DYNAMIC_POOL_SIZE and CEREAL_RAPIDXML_ALIGNMENT - //! to obtain best wasted memory to performance compromise. - //! To do it, define their values before rapidxml.hpp file is included. - //! \tparam Ch Character type of created nodes. - template - class memory_pool - { - - public: - - //! \cond internal - typedef void *(alloc_func)(std::size_t); // Type of user-defined function used to allocate memory - typedef void (free_func)(void *); // Type of user-defined function used to free memory - //! \endcond - - //! Constructs empty pool with default allocator functions. - memory_pool() - : m_alloc_func(0) - , m_free_func(0) - { - init(); - } - - //! Destroys pool and frees all the memory. - //! This causes memory occupied by nodes allocated by the pool to be freed. - //! Nodes allocated from the pool are no longer valid. - ~memory_pool() - { - clear(); - } - - //! Allocates a new node from the pool, and optionally assigns name and value to it. - //! If the allocation request cannot be accomodated, this function will throw std::bad_alloc. - //! If exceptions are disabled by defining CEREAL_RAPIDXML_NO_EXCEPTIONS, this function - //! will call rapidxml::parse_error_handler() function. - //! \param type Type of node to create. - //! \param name Name to assign to the node, or 0 to assign no name. - //! \param value Value to assign to the node, or 0 to assign no value. - //! \param name_size Size of name to assign, or 0 to automatically calculate size from name string. - //! \param value_size Size of value to assign, or 0 to automatically calculate size from value string. - //! \return Pointer to allocated node. This pointer will never be NULL. - xml_node *allocate_node(node_type type, - const Ch *name = 0, const Ch *value = 0, - std::size_t name_size = 0, std::size_t value_size = 0) - { - void *memory = allocate_aligned(sizeof(xml_node)); - xml_node *node = new(memory) xml_node(type); - if (name) - { - if (name_size > 0) - node->name(name, name_size); - else - node->name(name); - } - if (value) - { - if (value_size > 0) - node->value(value, value_size); - else - node->value(value); - } - return node; - } - - //! Allocates a new attribute from the pool, and optionally assigns name and value to it. - //! If the allocation request cannot be accomodated, this function will throw std::bad_alloc. - //! If exceptions are disabled by defining CEREAL_RAPIDXML_NO_EXCEPTIONS, this function - //! will call rapidxml::parse_error_handler() function. - //! \param name Name to assign to the attribute, or 0 to assign no name. - //! \param value Value to assign to the attribute, or 0 to assign no value. - //! \param name_size Size of name to assign, or 0 to automatically calculate size from name string. - //! \param value_size Size of value to assign, or 0 to automatically calculate size from value string. - //! \return Pointer to allocated attribute. This pointer will never be NULL. - xml_attribute *allocate_attribute(const Ch *name = 0, const Ch *value = 0, - std::size_t name_size = 0, std::size_t value_size = 0) - { - void *memory = allocate_aligned(sizeof(xml_attribute)); - xml_attribute *attribute = new(memory) xml_attribute; - if (name) - { - if (name_size > 0) - attribute->name(name, name_size); - else - attribute->name(name); - } - if (value) - { - if (value_size > 0) - attribute->value(value, value_size); - else - attribute->value(value); - } - return attribute; - } - - //! Allocates a char array of given size from the pool, and optionally copies a given string to it. - //! If the allocation request cannot be accomodated, this function will throw std::bad_alloc. - //! If exceptions are disabled by defining CEREAL_RAPIDXML_NO_EXCEPTIONS, this function - //! will call rapidxml::parse_error_handler() function. - //! \param source String to initialize the allocated memory with, or 0 to not initialize it. - //! \param size Number of characters to allocate, or zero to calculate it automatically from source string length; if size is 0, source string must be specified and null terminated. - //! \return Pointer to allocated char array. This pointer will never be NULL. - Ch *allocate_string(const Ch *source = 0, std::size_t size = 0) - { - assert(source || size); // Either source or size (or both) must be specified - if (size == 0) - size = internal::measure(source) + 1; - Ch *result = static_cast(allocate_aligned(size * sizeof(Ch))); - if (source) - for (std::size_t i = 0; i < size; ++i) - result[i] = source[i]; - return result; - } - - //! Clones an xml_node and its hierarchy of child nodes and attributes. - //! Nodes and attributes are allocated from this memory pool. - //! Names and values are not cloned, they are shared between the clone and the source. - //! Result node can be optionally specified as a second parameter, - //! in which case its contents will be replaced with cloned source node. - //! This is useful when you want to clone entire document. - //! \param source Node to clone. - //! \param result Node to put results in, or 0 to automatically allocate result node - //! \return Pointer to cloned node. This pointer will never be NULL. - xml_node *clone_node(const xml_node *source, xml_node *result = 0) - { - // Prepare result node - if (result) - { - result->remove_all_attributes(); - result->remove_all_nodes(); - result->type(source->type()); - } - else - result = allocate_node(source->type()); - - // Clone name and value - result->name(source->name(), source->name_size()); - result->value(source->value(), source->value_size()); - - // Clone child nodes and attributes - for (xml_node *child = source->first_node(); child; child = child->next_sibling()) - result->append_node(clone_node(child)); - for (xml_attribute *attr = source->first_attribute(); attr; attr = attr->next_attribute()) - result->append_attribute(allocate_attribute(attr->name(), attr->value(), attr->name_size(), attr->value_size())); - - return result; - } - - //! Clears the pool. - //! This causes memory occupied by nodes allocated by the pool to be freed. - //! Any nodes or strings allocated from the pool will no longer be valid. - void clear() - { - while (m_begin != m_static_memory) - { - char *previous_begin = reinterpret_cast
(align(m_begin))->previous_begin; - if (m_free_func) - m_free_func(m_begin); - else - delete[] m_begin; - m_begin = previous_begin; - } - init(); - } - - //! Sets or resets the user-defined memory allocation functions for the pool. - //! This can only be called when no memory is allocated from the pool yet, otherwise results are undefined. - //! Allocation function must not return invalid pointer on failure. It should either throw, - //! stop the program, or use longjmp() function to pass control to other place of program. - //! If it returns invalid pointer, results are undefined. - //!

- //! User defined allocation functions must have the following forms: - //!
- //!
void *allocate(std::size_t size); - //!
void free(void *pointer); - //!
- //! \param af Allocation function, or 0 to restore default function - //! \param ff Free function, or 0 to restore default function - void set_allocator(alloc_func *af, free_func *ff) - { - assert(m_begin == m_static_memory && m_ptr == align(m_begin)); // Verify that no memory is allocated yet - m_alloc_func = af; - m_free_func = ff; - } - - private: - - struct header - { - char *previous_begin; - }; - - void init() - { - m_begin = m_static_memory; - m_ptr = align(m_begin); - m_end = m_static_memory + sizeof(m_static_memory); - } - - char *align(char *ptr) - { - std::size_t alignment = ((CEREAL_RAPIDXML_ALIGNMENT - (std::size_t(ptr) & (CEREAL_RAPIDXML_ALIGNMENT - 1))) & (CEREAL_RAPIDXML_ALIGNMENT - 1)); - return ptr + alignment; - } - - char *allocate_raw(std::size_t size) - { - // Allocate - void *memory; - if (m_alloc_func) // Allocate memory using either user-specified allocation function or global operator new[] - { - memory = m_alloc_func(size); - assert(memory); // Allocator is not allowed to return 0, on failure it must either throw, stop the program or use longjmp - } - else - { - memory = new char[size]; -#ifdef CEREAL_RAPIDXML_NO_EXCEPTIONS - if (!memory) // If exceptions are disabled, verify memory allocation, because new will not be able to throw bad_alloc - CEREAL_RAPIDXML_PARSE_ERROR("out of memory", 0); -#endif - } - return static_cast(memory); - } - - void *allocate_aligned(std::size_t size) - { - // Calculate aligned pointer - char *result = align(m_ptr); - - // If not enough memory left in current pool, allocate a new pool - if (result + size > m_end) - { - // Calculate required pool size (may be bigger than CEREAL_RAPIDXML_DYNAMIC_POOL_SIZE) - std::size_t pool_size = CEREAL_RAPIDXML_DYNAMIC_POOL_SIZE; - if (pool_size < size) - pool_size = size; - - // Allocate - std::size_t alloc_size = sizeof(header) + (2 * CEREAL_RAPIDXML_ALIGNMENT - 2) + pool_size; // 2 alignments required in worst case: one for header, one for actual allocation - char *raw_memory = allocate_raw(alloc_size); - - // Setup new pool in allocated memory - char *pool = align(raw_memory); - header *new_header = reinterpret_cast
(pool); - new_header->previous_begin = m_begin; - m_begin = raw_memory; - m_ptr = pool + sizeof(header); - m_end = raw_memory + alloc_size; - - // Calculate aligned pointer again using new pool - result = align(m_ptr); - } - - // Update pool and return aligned pointer - m_ptr = result + size; - return result; - } - - char *m_begin; // Start of raw memory making up current pool - char *m_ptr; // First free byte in current pool - char *m_end; // One past last available byte in current pool - char m_static_memory[CEREAL_RAPIDXML_STATIC_POOL_SIZE]; // Static raw memory - alloc_func *m_alloc_func; // Allocator function, or 0 if default is to be used - free_func *m_free_func; // Free function, or 0 if default is to be used - }; - - /////////////////////////////////////////////////////////////////////////// - // XML base - - //! Base class for xml_node and xml_attribute implementing common functions: - //! name(), name_size(), value(), value_size() and parent(). - //! \tparam Ch Character type to use - template - class xml_base - { - - public: - - /////////////////////////////////////////////////////////////////////////// - // Construction & destruction - - // Construct a base with empty name, value and parent - xml_base() - : m_name(0) - , m_value(0) - , m_parent(0) - { - } - - /////////////////////////////////////////////////////////////////////////// - // Node data access - - //! Gets name of the node. - //! Interpretation of name depends on type of node. - //! Note that name will not be zero-terminated if rapidxml::parse_no_string_terminators option was selected during parse. - //!

- //! Use name_size() function to determine length of the name. - //! \return Name of node, or empty string if node has no name. - Ch *name() const - { - return m_name ? m_name : nullstr(); - } - - //! Gets size of node name, not including terminator character. - //! This function works correctly irrespective of whether name is or is not zero terminated. - //! \return Size of node name, in characters. - std::size_t name_size() const - { - return m_name ? m_name_size : 0; - } - - //! Gets value of node. - //! Interpretation of value depends on type of node. - //! Note that value will not be zero-terminated if rapidxml::parse_no_string_terminators option was selected during parse. - //!

- //! Use value_size() function to determine length of the value. - //! \return Value of node, or empty string if node has no value. - Ch *value() const - { - return m_value ? m_value : nullstr(); - } - - //! Gets size of node value, not including terminator character. - //! This function works correctly irrespective of whether value is or is not zero terminated. - //! \return Size of node value, in characters. - std::size_t value_size() const - { - return m_value ? m_value_size : 0; - } - - /////////////////////////////////////////////////////////////////////////// - // Node modification - - //! Sets name of node to a non zero-terminated string. - //! See \ref ownership_of_strings. - //!

- //! Note that node does not own its name or value, it only stores a pointer to it. - //! It will not delete or otherwise free the pointer on destruction. - //! It is reponsibility of the user to properly manage lifetime of the string. - //! The easiest way to achieve it is to use memory_pool of the document to allocate the string - - //! on destruction of the document the string will be automatically freed. - //!

- //! Size of name must be specified separately, because name does not have to be zero terminated. - //! Use name(const Ch *) function to have the length automatically calculated (string must be zero terminated). - //! \param name_ Name of node to set. Does not have to be zero terminated. - //! \param size Size of name, in characters. This does not include zero terminator, if one is present. - void name(const Ch *name_, std::size_t size) - { - m_name = const_cast(name_); - m_name_size = size; - } - - //! Sets name of node to a zero-terminated string. - //! See also \ref ownership_of_strings and xml_node::name(const Ch *, std::size_t). - //! \param name_ Name of node to set. Must be zero terminated. - void name(const Ch *name_) - { - this->name(name_, internal::measure(name_)); - } - - //! Sets value of node to a non zero-terminated string. - //! See \ref ownership_of_strings. - //!

- //! Note that node does not own its name or value, it only stores a pointer to it. - //! It will not delete or otherwise free the pointer on destruction. - //! It is reponsibility of the user to properly manage lifetime of the string. - //! The easiest way to achieve it is to use memory_pool of the document to allocate the string - - //! on destruction of the document the string will be automatically freed. - //!

- //! Size of value must be specified separately, because it does not have to be zero terminated. - //! Use value(const Ch *) function to have the length automatically calculated (string must be zero terminated). - //!

- //! If an element has a child node of type node_data, it will take precedence over element value when printing. - //! If you want to manipulate data of elements using values, use parser flag rapidxml::parse_no_data_nodes to prevent creation of data nodes by the parser. - //! \param value_ value of node to set. Does not have to be zero terminated. - //! \param size Size of value, in characters. This does not include zero terminator, if one is present. - void value(const Ch *value_, std::size_t size) - { - m_value = const_cast(value_); - m_value_size = size; - } - - //! Sets value of node to a zero-terminated string. - //! See also \ref ownership_of_strings and xml_node::value(const Ch *, std::size_t). - //! \param value_ Vame of node to set. Must be zero terminated. - void value(const Ch *value_) - { - this->value(value_, internal::measure(value_)); - } - - /////////////////////////////////////////////////////////////////////////// - // Related nodes access - - //! Gets node parent. - //! \return Pointer to parent node, or 0 if there is no parent. - xml_node *parent() const - { - return m_parent; - } - - protected: - - // Return empty string - static Ch *nullstr() - { - static Ch zero = Ch('\0'); - return &zero; - } - - Ch *m_name; // Name of node, or 0 if no name - Ch *m_value; // Value of node, or 0 if no value - std::size_t m_name_size; // Length of node name, or undefined of no name - std::size_t m_value_size; // Length of node value, or undefined if no value - xml_node *m_parent; // Pointer to parent node, or 0 if none - - }; - - //! Class representing attribute node of XML document. - //! Each attribute has name and value strings, which are available through name() and value() functions (inherited from xml_base). - //! Note that after parse, both name and value of attribute will point to interior of source text used for parsing. - //! Thus, this text must persist in memory for the lifetime of attribute. - //! \tparam Ch Character type to use. - template - class xml_attribute: public xml_base - { - - friend class xml_node; - - public: - - /////////////////////////////////////////////////////////////////////////// - // Construction & destruction - - //! Constructs an empty attribute with the specified type. - //! Consider using memory_pool of appropriate xml_document if allocating attributes manually. - xml_attribute() - { - } - - /////////////////////////////////////////////////////////////////////////// - // Related nodes access - - //! Gets document of which attribute is a child. - //! \return Pointer to document that contains this attribute, or 0 if there is no parent document. - xml_document *document() const - { - if (xml_node *node = this->parent()) - { - while (node->parent()) - node = node->parent(); - return node->type() == node_document ? static_cast *>(node) : 0; - } - else - return 0; - } - - //! Gets previous attribute, optionally matching attribute name. - //! \param name Name of attribute to find, or 0 to return previous attribute regardless of its name; this string doesn't have to be zero-terminated if name_size is non-zero - //! \param name_size Size of name, in characters, or 0 to have size calculated automatically from string - //! \param case_sensitive Should name comparison be case-sensitive; non case-sensitive comparison works properly only for ASCII characters - //! \return Pointer to found attribute, or 0 if not found. - xml_attribute *previous_attribute(const Ch *name = 0, std::size_t name_size = 0, bool case_sensitive = true) const - { - if (name) - { - if (name_size == 0) - name_size = internal::measure(name); - for (xml_attribute *attribute = m_prev_attribute; attribute; attribute = attribute->m_prev_attribute) - if (internal::compare(attribute->name(), attribute->name_size(), name, name_size, case_sensitive)) - return attribute; - return 0; - } - else - return this->m_parent ? m_prev_attribute : 0; - } - - //! Gets next attribute, optionally matching attribute name. - //! \param name_ Name of attribute to find, or 0 to return next attribute regardless of its name; this string doesn't have to be zero-terminated if name_size is non-zero - //! \param name_size_ Size of name, in characters, or 0 to have size calculated automatically from string - //! \param case_sensitive Should name comparison be case-sensitive; non case-sensitive comparison works properly only for ASCII characters - //! \return Pointer to found attribute, or 0 if not found. - xml_attribute *next_attribute(const Ch *name_ = 0, std::size_t name_size_ = 0, bool case_sensitive = true) const - { - if (name_) - { - if (name_size_ == 0) - name_size_ = internal::measure(name_); - for (xml_attribute *attribute = m_next_attribute; attribute; attribute = attribute->m_next_attribute) - if (internal::compare(attribute->name(), attribute->name_size(), name_, name_size_, case_sensitive)) - return attribute; - return 0; - } - else - return this->m_parent ? m_next_attribute : 0; - } - - private: - - xml_attribute *m_prev_attribute; // Pointer to previous sibling of attribute, or 0 if none; only valid if parent is non-zero - xml_attribute *m_next_attribute; // Pointer to next sibling of attribute, or 0 if none; only valid if parent is non-zero - - }; - - /////////////////////////////////////////////////////////////////////////// - // XML node - - //! Class representing a node of XML document. - //! Each node may have associated name and value strings, which are available through name() and value() functions. - //! Interpretation of name and value depends on type of the node. - //! Type of node can be determined by using type() function. - //!

- //! Note that after parse, both name and value of node, if any, will point interior of source text used for parsing. - //! Thus, this text must persist in the memory for the lifetime of node. - //! \tparam Ch Character type to use. - template - class xml_node: public xml_base - { - - public: - - /////////////////////////////////////////////////////////////////////////// - // Construction & destruction - - //! Constructs an empty node with the specified type. - //! Consider using memory_pool of appropriate document to allocate nodes manually. - //! \param type_ Type of node to construct. - xml_node(node_type type_) - : m_type(type_) - , m_first_node(0) - , m_first_attribute(0) - { - } - - /////////////////////////////////////////////////////////////////////////// - // Node data access - - //! Gets type of node. - //! \return Type of node. - node_type type() const - { - return m_type; - } - - /////////////////////////////////////////////////////////////////////////// - // Related nodes access - - //! Gets document of which node is a child. - //! \return Pointer to document that contains this node, or 0 if there is no parent document. - xml_document *document() const - { - xml_node *node = const_cast *>(this); - while (node->parent()) - node = node->parent(); - return node->type() == node_document ? static_cast *>(node) : 0; - } - - //! Gets first child node, optionally matching node name. - //! \param name_ Name of child to find, or 0 to return first child regardless of its name; this string doesn't have to be zero-terminated if name_size is non-zero - //! \param name_size_ Size of name, in characters, or 0 to have size calculated automatically from string - //! \param case_sensitive Should name comparison be case-sensitive; non case-sensitive comparison works properly only for ASCII characters - //! \return Pointer to found child, or 0 if not found. - xml_node *first_node(const Ch *name_ = 0, std::size_t name_size_ = 0, bool case_sensitive = true) const - { - if (name_) - { - if (name_size_ == 0) - name_size_ = internal::measure(name_); - for (xml_node *child = m_first_node; child; child = child->next_sibling()) - if (internal::compare(child->name(), child->name_size(), name_, name_size_, case_sensitive)) - return child; - return 0; - } - else - return m_first_node; - } - - //! Gets last child node, optionally matching node name. - //! Behaviour is undefined if node has no children. - //! Use first_node() to test if node has children. - //! \param name Name of child to find, or 0 to return last child regardless of its name; this string doesn't have to be zero-terminated if name_size is non-zero - //! \param name_size Size of name, in characters, or 0 to have size calculated automatically from string - //! \param case_sensitive Should name comparison be case-sensitive; non case-sensitive comparison works properly only for ASCII characters - //! \return Pointer to found child, or 0 if not found. - xml_node *last_node(const Ch *name = 0, std::size_t name_size = 0, bool case_sensitive = true) const - { - assert(m_first_node); // Cannot query for last child if node has no children - if (name) - { - if (name_size == 0) - name_size = internal::measure(name); - for (xml_node *child = m_last_node; child; child = child->previous_sibling()) - if (internal::compare(child->name(), child->name_size(), name, name_size, case_sensitive)) - return child; - return 0; - } - else - return m_last_node; - } - - //! Gets previous sibling node, optionally matching node name. - //! Behaviour is undefined if node has no parent. - //! Use parent() to test if node has a parent. - //! \param name Name of sibling to find, or 0 to return previous sibling regardless of its name; this string doesn't have to be zero-terminated if name_size is non-zero - //! \param name_size Size of name, in characters, or 0 to have size calculated automatically from string - //! \param case_sensitive Should name comparison be case-sensitive; non case-sensitive comparison works properly only for ASCII characters - //! \return Pointer to found sibling, or 0 if not found. - xml_node *previous_sibling(const Ch *name = 0, std::size_t name_size = 0, bool case_sensitive = true) const - { - assert(this->m_parent); // Cannot query for siblings if node has no parent - if (name) - { - if (name_size == 0) - name_size = internal::measure(name); - for (xml_node *sibling = m_prev_sibling; sibling; sibling = sibling->m_prev_sibling) - if (internal::compare(sibling->name(), sibling->name_size(), name, name_size, case_sensitive)) - return sibling; - return 0; - } - else - return m_prev_sibling; - } - - //! Gets next sibling node, optionally matching node name. - //! Behaviour is undefined if node has no parent. - //! Use parent() to test if node has a parent. - //! \param name_ Name of sibling to find, or 0 to return next sibling regardless of its name; this string doesn't have to be zero-terminated if name_size is non-zero - //! \param name_size_ Size of name, in characters, or 0 to have size calculated automatically from string - //! \param case_sensitive Should name comparison be case-sensitive; non case-sensitive comparison works properly only for ASCII characters - //! \return Pointer to found sibling, or 0 if not found. - xml_node *next_sibling(const Ch *name_ = 0, std::size_t name_size_ = 0, bool case_sensitive = true) const - { - assert(this->m_parent); // Cannot query for siblings if node has no parent - if (name_) - { - if (name_size_ == 0) - name_size_ = internal::measure(name_); - for (xml_node *sibling = m_next_sibling; sibling; sibling = sibling->m_next_sibling) - if (internal::compare(sibling->name(), sibling->name_size(), name_, name_size_, case_sensitive)) - return sibling; - return 0; - } - else - return m_next_sibling; - } - - //! Gets first attribute of node, optionally matching attribute name. - //! \param name_ Name of attribute to find, or 0 to return first attribute regardless of its name; this string doesn't have to be zero-terminated if name_size is non-zero - //! \param name_size_ Size of name, in characters, or 0 to have size calculated automatically from string - //! \param case_sensitive Should name comparison be case-sensitive; non case-sensitive comparison works properly only for ASCII characters - //! \return Pointer to found attribute, or 0 if not found. - xml_attribute *first_attribute(const Ch *name_ = 0, std::size_t name_size_ = 0, bool case_sensitive = true) const - { - if (name_) - { - if (name_size_ == 0) - name_size_ = internal::measure(name_); - for (xml_attribute *attribute = m_first_attribute; attribute; attribute = attribute->m_next_attribute) - if (internal::compare(attribute->name(), attribute->name_size(), name_, name_size_, case_sensitive)) - return attribute; - return 0; - } - else - return m_first_attribute; - } - - //! Gets last attribute of node, optionally matching attribute name. - //! \param name Name of attribute to find, or 0 to return last attribute regardless of its name; this string doesn't have to be zero-terminated if name_size is non-zero - //! \param name_size Size of name, in characters, or 0 to have size calculated automatically from string - //! \param case_sensitive Should name comparison be case-sensitive; non case-sensitive comparison works properly only for ASCII characters - //! \return Pointer to found attribute, or 0 if not found. - xml_attribute *last_attribute(const Ch *name = 0, std::size_t name_size = 0, bool case_sensitive = true) const - { - if (name) - { - if (name_size == 0) - name_size = internal::measure(name); - for (xml_attribute *attribute = m_last_attribute; attribute; attribute = attribute->m_prev_attribute) - if (internal::compare(attribute->name(), attribute->name_size(), name, name_size, case_sensitive)) - return attribute; - return 0; - } - else - return m_first_attribute ? m_last_attribute : 0; - } - - /////////////////////////////////////////////////////////////////////////// - // Node modification - - //! Sets type of node. - //! \param type_ Type of node to set. - void type(node_type type_) - { - m_type = type_; - } - - /////////////////////////////////////////////////////////////////////////// - // Node manipulation - - //! Prepends a new child node. - //! The prepended child becomes the first child, and all existing children are moved one position back. - //! \param child Node to prepend. - void prepend_node(xml_node *child) - { - assert(child && !child->parent() && child->type() != node_document); - if (first_node()) - { - child->m_next_sibling = m_first_node; - m_first_node->m_prev_sibling = child; - } - else - { - child->m_next_sibling = 0; - m_last_node = child; - } - m_first_node = child; - child->m_parent = this; - child->m_prev_sibling = 0; - } - - //! Appends a new child node. - //! The appended child becomes the last child. - //! \param child Node to append. - void append_node(xml_node *child) - { - assert(child && !child->parent() && child->type() != node_document); - if (first_node()) - { - child->m_prev_sibling = m_last_node; - m_last_node->m_next_sibling = child; - } - else - { - child->m_prev_sibling = 0; - m_first_node = child; - } - m_last_node = child; - child->m_parent = this; - child->m_next_sibling = 0; - } - - //! Inserts a new child node at specified place inside the node. - //! All children after and including the specified node are moved one position back. - //! \param where Place where to insert the child, or 0 to insert at the back. - //! \param child Node to insert. - void insert_node(xml_node *where, xml_node *child) - { - assert(!where || where->parent() == this); - assert(child && !child->parent() && child->type() != node_document); - if (where == m_first_node) - prepend_node(child); - else if (where == 0) - append_node(child); - else - { - child->m_prev_sibling = where->m_prev_sibling; - child->m_next_sibling = where; - where->m_prev_sibling->m_next_sibling = child; - where->m_prev_sibling = child; - child->m_parent = this; - } - } - - //! Removes first child node. - //! If node has no children, behaviour is undefined. - //! Use first_node() to test if node has children. - void remove_first_node() - { - assert(first_node()); - xml_node *child = m_first_node; - m_first_node = child->m_next_sibling; - if (child->m_next_sibling) - child->m_next_sibling->m_prev_sibling = 0; - else - m_last_node = 0; - child->m_parent = 0; - } - - //! Removes last child of the node. - //! If node has no children, behaviour is undefined. - //! Use first_node() to test if node has children. - void remove_last_node() - { - assert(first_node()); - xml_node *child = m_last_node; - if (child->m_prev_sibling) - { - m_last_node = child->m_prev_sibling; - child->m_prev_sibling->m_next_sibling = 0; - } - else - m_first_node = 0; - child->m_parent = 0; - } - - //! Removes specified child from the node - // \param where Pointer to child to be removed. - void remove_node(xml_node *where) - { - assert(where && where->parent() == this); - assert(first_node()); - if (where == m_first_node) - remove_first_node(); - else if (where == m_last_node) - remove_last_node(); - else - { - where->m_prev_sibling->m_next_sibling = where->m_next_sibling; - where->m_next_sibling->m_prev_sibling = where->m_prev_sibling; - where->m_parent = 0; - } - } - - //! Removes all child nodes (but not attributes). - void remove_all_nodes() - { - for (xml_node *node = first_node(); node; node = node->m_next_sibling) - node->m_parent = 0; - m_first_node = 0; - } - - //! Prepends a new attribute to the node. - //! \param attribute Attribute to prepend. - void prepend_attribute(xml_attribute *attribute) - { - assert(attribute && !attribute->parent()); - if (first_attribute()) - { - attribute->m_next_attribute = m_first_attribute; - m_first_attribute->m_prev_attribute = attribute; - } - else - { - attribute->m_next_attribute = 0; - m_last_attribute = attribute; - } - m_first_attribute = attribute; - attribute->m_parent = this; - attribute->m_prev_attribute = 0; - } - - //! Appends a new attribute to the node. - //! \param attribute Attribute to append. - void append_attribute(xml_attribute *attribute) - { - assert(attribute && !attribute->parent()); - if (first_attribute()) - { - attribute->m_prev_attribute = m_last_attribute; - m_last_attribute->m_next_attribute = attribute; - } - else - { - attribute->m_prev_attribute = 0; - m_first_attribute = attribute; - } - m_last_attribute = attribute; - attribute->m_parent = this; - attribute->m_next_attribute = 0; - } - - //! Inserts a new attribute at specified place inside the node. - //! All attributes after and including the specified attribute are moved one position back. - //! \param where Place where to insert the attribute, or 0 to insert at the back. - //! \param attribute Attribute to insert. - void insert_attribute(xml_attribute *where, xml_attribute *attribute) - { - assert(!where || where->parent() == this); - assert(attribute && !attribute->parent()); - if (where == m_first_attribute) - prepend_attribute(attribute); - else if (where == 0) - append_attribute(attribute); - else - { - attribute->m_prev_attribute = where->m_prev_attribute; - attribute->m_next_attribute = where; - where->m_prev_attribute->m_next_attribute = attribute; - where->m_prev_attribute = attribute; - attribute->m_parent = this; - } - } - - //! Removes first attribute of the node. - //! If node has no attributes, behaviour is undefined. - //! Use first_attribute() to test if node has attributes. - void remove_first_attribute() - { - assert(first_attribute()); - xml_attribute *attribute = m_first_attribute; - if (attribute->m_next_attribute) - { - attribute->m_next_attribute->m_prev_attribute = 0; - } - else - m_last_attribute = 0; - attribute->m_parent = 0; - m_first_attribute = attribute->m_next_attribute; - } - - //! Removes last attribute of the node. - //! If node has no attributes, behaviour is undefined. - //! Use first_attribute() to test if node has attributes. - void remove_last_attribute() - { - assert(first_attribute()); - xml_attribute *attribute = m_last_attribute; - if (attribute->m_prev_attribute) - { - attribute->m_prev_attribute->m_next_attribute = 0; - m_last_attribute = attribute->m_prev_attribute; - } - else - m_first_attribute = 0; - attribute->m_parent = 0; - } - - //! Removes specified attribute from node. - //! \param where Pointer to attribute to be removed. - void remove_attribute(xml_attribute *where) - { - assert(first_attribute() && where->parent() == this); - if (where == m_first_attribute) - remove_first_attribute(); - else if (where == m_last_attribute) - remove_last_attribute(); - else - { - where->m_prev_attribute->m_next_attribute = where->m_next_attribute; - where->m_next_attribute->m_prev_attribute = where->m_prev_attribute; - where->m_parent = 0; - } - } - - //! Removes all attributes of node. - void remove_all_attributes() - { - for (xml_attribute *attribute = first_attribute(); attribute; attribute = attribute->m_next_attribute) - attribute->m_parent = 0; - m_first_attribute = 0; - } - - private: - - /////////////////////////////////////////////////////////////////////////// - // Restrictions - - // No copying - xml_node(const xml_node &); - void operator =(const xml_node &); - - /////////////////////////////////////////////////////////////////////////// - // Data members - - // Note that some of the pointers below have UNDEFINED values if certain other pointers are 0. - // This is required for maximum performance, as it allows the parser to omit initialization of - // unneded/redundant values. - // - // The rules are as follows: - // 1. first_node and first_attribute contain valid pointers, or 0 if node has no children/attributes respectively - // 2. last_node and last_attribute are valid only if node has at least one child/attribute respectively, otherwise they contain garbage - // 3. prev_sibling and next_sibling are valid only if node has a parent, otherwise they contain garbage - - node_type m_type; // Type of node; always valid - xml_node *m_first_node; // Pointer to first child node, or 0 if none; always valid - xml_node *m_last_node; // Pointer to last child node, or 0 if none; this value is only valid if m_first_node is non-zero - xml_attribute *m_first_attribute; // Pointer to first attribute of node, or 0 if none; always valid - xml_attribute *m_last_attribute; // Pointer to last attribute of node, or 0 if none; this value is only valid if m_first_attribute is non-zero - xml_node *m_prev_sibling; // Pointer to previous sibling of node, or 0 if none; this value is only valid if m_parent is non-zero - xml_node *m_next_sibling; // Pointer to next sibling of node, or 0 if none; this value is only valid if m_parent is non-zero - - }; - - /////////////////////////////////////////////////////////////////////////// - // XML document - - //! This class represents root of the DOM hierarchy. - //! It is also an xml_node and a memory_pool through public inheritance. - //! Use parse() function to build a DOM tree from a zero-terminated XML text string. - //! parse() function allocates memory for nodes and attributes by using functions of xml_document, - //! which are inherited from memory_pool. - //! To access root node of the document, use the document itself, as if it was an xml_node. - //! \tparam Ch Character type to use. - template - class xml_document: public xml_node, public memory_pool - { - - public: - - //! Constructs empty XML document - xml_document() - : xml_node(node_document) - { - } - - //! Parses zero-terminated XML string according to given flags. - //! Passed string will be modified by the parser, unless rapidxml::parse_non_destructive flag is used. - //! The string must persist for the lifetime of the document. - //! In case of error, rapidxml::parse_error exception will be thrown. - //!

- //! If you want to parse contents of a file, you must first load the file into the memory, and pass pointer to its beginning. - //! Make sure that data is zero-terminated. - //!

- //! Document can be parsed into multiple times. - //! Each new call to parse removes previous nodes and attributes (if any), but does not clear memory pool. - //! \param text XML data to parse; pointer is non-const to denote fact that this data may be modified by the parser. - template - void parse(Ch *text) - { - assert(text); - - // Remove current contents - this->remove_all_nodes(); - this->remove_all_attributes(); - - // Parse BOM, if any - parse_bom(text); - - // Parse children - while (1) - { - // Skip whitespace before node - skip(text); - if (*text == 0) - break; - - // Parse and append new child - if (*text == Ch('<')) - { - ++text; // Skip '<' - if (xml_node *node = parse_node(text)) - this->append_node(node); - } - else - CEREAL_RAPIDXML_PARSE_ERROR("expected <", text); - } - - } - - //! Clears the document by deleting all nodes and clearing the memory pool. - //! All nodes owned by document pool are destroyed. - void clear() - { - this->remove_all_nodes(); - this->remove_all_attributes(); - memory_pool::clear(); - } - - private: - - /////////////////////////////////////////////////////////////////////// - // Internal character utility functions - - // Detect whitespace character - struct whitespace_pred - { - static unsigned char test(Ch ch) - { - return internal::lookup_tables<0>::lookup_whitespace[static_cast(ch)]; - } - }; - - // Detect node name character - struct node_name_pred - { - static unsigned char test(Ch ch) - { - return internal::lookup_tables<0>::lookup_node_name[static_cast(ch)]; - } - }; - - // Detect attribute name character - struct attribute_name_pred - { - static unsigned char test(Ch ch) - { - return internal::lookup_tables<0>::lookup_attribute_name[static_cast(ch)]; - } - }; - - // Detect text character (PCDATA) - struct text_pred - { - static unsigned char test(Ch ch) - { - return internal::lookup_tables<0>::lookup_text[static_cast(ch)]; - } - }; - - // Detect text character (PCDATA) that does not require processing - struct text_pure_no_ws_pred - { - static unsigned char test(Ch ch) - { - return internal::lookup_tables<0>::lookup_text_pure_no_ws[static_cast(ch)]; - } - }; - - // Detect text character (PCDATA) that does not require processing - struct text_pure_with_ws_pred - { - static unsigned char test(Ch ch) - { - return internal::lookup_tables<0>::lookup_text_pure_with_ws[static_cast(ch)]; - } - }; - - // Detect attribute value character - template - struct attribute_value_pred - { - static unsigned char test(Ch ch) - { - if (Quote == Ch('\'')) - return internal::lookup_tables<0>::lookup_attribute_data_1[static_cast(ch)]; - if (Quote == Ch('\"')) - return internal::lookup_tables<0>::lookup_attribute_data_2[static_cast(ch)]; - return 0; // Should never be executed, to avoid warnings on Comeau - } - }; - - // Detect attribute value character - template - struct attribute_value_pure_pred - { - static unsigned char test(Ch ch) - { - if (Quote == Ch('\'')) - return internal::lookup_tables<0>::lookup_attribute_data_1_pure[static_cast(ch)]; - if (Quote == Ch('\"')) - return internal::lookup_tables<0>::lookup_attribute_data_2_pure[static_cast(ch)]; - return 0; // Should never be executed, to avoid warnings on Comeau - } - }; - - // Insert coded character, using UTF8 or 8-bit ASCII - template - static void insert_coded_character(Ch *&text, unsigned long code) - { - if (Flags & parse_no_utf8) - { - // Insert 8-bit ASCII character - // Todo: possibly verify that code is less than 256 and use replacement char otherwise? - text[0] = static_cast(code); - text += 1; - } - else - { - // Insert UTF8 sequence - if (code < 0x80) // 1 byte sequence - { - text[0] = static_cast(code); - text += 1; - } - else if (code < 0x800) // 2 byte sequence - { - text[1] = static_cast((code | 0x80) & 0xBF); code >>= 6; - text[0] = static_cast(code | 0xC0); - text += 2; - } - else if (code < 0x10000) // 3 byte sequence - { - text[2] = static_cast((code | 0x80) & 0xBF); code >>= 6; - text[1] = static_cast((code | 0x80) & 0xBF); code >>= 6; - text[0] = static_cast(code | 0xE0); - text += 3; - } - else if (code < 0x110000) // 4 byte sequence - { - text[3] = static_cast((code | 0x80) & 0xBF); code >>= 6; - text[2] = static_cast((code | 0x80) & 0xBF); code >>= 6; - text[1] = static_cast((code | 0x80) & 0xBF); code >>= 6; - text[0] = static_cast(code | 0xF0); - text += 4; - } - else // Invalid, only codes up to 0x10FFFF are allowed in Unicode - { - CEREAL_RAPIDXML_PARSE_ERROR("invalid numeric character entity", text); - } - } - } - - // Skip characters until predicate evaluates to true - template - static void skip(Ch *&text) - { - Ch *tmp = text; - while (StopPred::test(*tmp)) - ++tmp; - text = tmp; - } - - // Skip characters until predicate evaluates to true while doing the following: - // - replacing XML character entity references with proper characters (' & " < > &#...;) - // - condensing whitespace sequences to single space character - template - static Ch *skip_and_expand_character_refs(Ch *&text, bool preserve_space) - { - // If entity translation, whitespace condense and whitespace trimming is disabled, use plain skip - if (Flags & parse_no_entity_translation && - !(Flags & parse_normalize_whitespace) && - !(Flags & parse_trim_whitespace)) - { - skip(text); - return text; - } - - // Use simple skip until first modification is detected - skip(text); - - // Use translation skip - Ch *src = text; - Ch *dest = src; - while (StopPred::test(*src)) - { - // If entity translation is enabled - if (!(Flags & parse_no_entity_translation)) - { - // Test if replacement is needed - if (src[0] == Ch('&')) - { - switch (src[1]) - { - - // & ' - case Ch('a'): - if (src[2] == Ch('m') && src[3] == Ch('p') && src[4] == Ch(';')) - { - *dest = Ch('&'); - ++dest; - src += 5; - continue; - } - if (src[2] == Ch('p') && src[3] == Ch('o') && src[4] == Ch('s') && src[5] == Ch(';')) - { - *dest = Ch('\''); - ++dest; - src += 6; - continue; - } - break; - - // " - case Ch('q'): - if (src[2] == Ch('u') && src[3] == Ch('o') && src[4] == Ch('t') && src[5] == Ch(';')) - { - *dest = Ch('"'); - ++dest; - src += 6; - continue; - } - break; - - // > - case Ch('g'): - if (src[2] == Ch('t') && src[3] == Ch(';')) - { - *dest = Ch('>'); - ++dest; - src += 4; - continue; - } - break; - - // < - case Ch('l'): - if (src[2] == Ch('t') && src[3] == Ch(';')) - { - *dest = Ch('<'); - ++dest; - src += 4; - continue; - } - break; - - // &#...; - assumes ASCII - case Ch('#'): - if (src[2] == Ch('x')) - { - unsigned long code = 0; - src += 3; // Skip &#x - while (1) - { - unsigned char digit = internal::lookup_tables<0>::lookup_digits[static_cast(*src)]; - if (digit == 0xFF) - break; - code = code * 16 + digit; - ++src; - } - insert_coded_character(dest, code); // Put character in output - } - else - { - unsigned long code = 0; - src += 2; // Skip &# - while (1) - { - unsigned char digit = internal::lookup_tables<0>::lookup_digits[static_cast(*src)]; - if (digit == 0xFF) - break; - code = code * 10 + digit; - ++src; - } - insert_coded_character(dest, code); // Put character in output - } - if (*src == Ch(';')) - ++src; - else - CEREAL_RAPIDXML_PARSE_ERROR("expected ;", src); - continue; - - // Something else - default: - // Ignore, just copy '&' verbatim - break; - - } - } - } - - // If whitespace condensing is enabled - if ((Flags & parse_normalize_whitespace) && !preserve_space) - { - // Test if condensing is needed - if (whitespace_pred::test(*src)) - { - *dest = Ch(' '); ++dest; // Put single space in dest - ++src; // Skip first whitespace char - // Skip remaining whitespace chars - while (whitespace_pred::test(*src)) - ++src; - continue; - } - } - - // No replacement, only copy character - *dest++ = *src++; - - } - - // Return new end - text = src; - return dest; - - } - - /////////////////////////////////////////////////////////////////////// - // Internal parsing functions - - // Parse BOM, if any - template - void parse_bom(Ch *&text) - { - // UTF-8? - if (static_cast(text[0]) == 0xEF && - static_cast(text[1]) == 0xBB && - static_cast(text[2]) == 0xBF) - { - text += 3; // Skup utf-8 bom - } - } - - // Parse XML declaration ( - xml_node *parse_xml_declaration(Ch *&text) - { - // If parsing of declaration is disabled - if (!(Flags & parse_declaration_node)) - { - // Skip until end of declaration - while (text[0] != Ch('?') || text[1] != Ch('>')) - { - if (!text[0]) - CEREAL_RAPIDXML_PARSE_ERROR("unexpected end of data", text); - ++text; - } - text += 2; // Skip '?>' - return 0; - } - - // Create declaration - xml_node *declaration = this->allocate_node(node_declaration); - - // Skip whitespace before attributes or ?> - skip(text); - - // Parse declaration attributes - parse_node_attributes(text, declaration); - - // Skip ?> - if (text[0] != Ch('?') || text[1] != Ch('>')) - CEREAL_RAPIDXML_PARSE_ERROR("expected ?>", text); - text += 2; - - return declaration; - } - - // Parse XML comment (' - return 0; // Do not produce comment node - } - - // Remember value start - Ch *value_ = text; - - // Skip until end of comment - while (text[0] != Ch('-') || text[1] != Ch('-') || text[2] != Ch('>')) - { - if (!text[0]) - CEREAL_RAPIDXML_PARSE_ERROR("unexpected end of data", text); - ++text; - } - - // Create comment node - xml_node *comment = this->allocate_node(node_comment); - comment->value(value_, static_cast(text - value_)); - - // Place zero terminator after comment value - if (!(Flags & parse_no_string_terminators)) - *text = Ch('\0'); - - text += 3; // Skip '-->' - return comment; - } - - // Parse DOCTYPE - template - xml_node *parse_doctype(Ch *&text) - { - // Remember value start - Ch *value_ = text; - - // Skip to > - while (*text != Ch('>')) - { - // Determine character type - switch (*text) - { - - // If '[' encountered, scan for matching ending ']' using naive algorithm with depth - // This works for all W3C test files except for 2 most wicked - case Ch('['): - { - ++text; // Skip '[' - int depth = 1; - while (depth > 0) - { - switch (*text) - { - case Ch('['): ++depth; break; - case Ch(']'): --depth; break; - case 0: CEREAL_RAPIDXML_PARSE_ERROR("unexpected end of data", text); - } - ++text; - } - break; - } - - // Error on end of text - case Ch('\0'): - CEREAL_RAPIDXML_PARSE_ERROR("unexpected end of data", text); - - // Other character, skip it - default: - ++text; - - } - } - - // If DOCTYPE nodes enabled - if (Flags & parse_doctype_node) - { - // Create a new doctype node - xml_node *doctype = this->allocate_node(node_doctype); - doctype->value(value_, static_cast(text - value_)); - - // Place zero terminator after value - if (!(Flags & parse_no_string_terminators)) - *text = Ch('\0'); - - text += 1; // skip '>' - return doctype; - } - else - { - text += 1; // skip '>' - return 0; - } - - } - - // Parse PI - template - xml_node *parse_pi(Ch *&text) - { - // If creation of PI nodes is enabled - if (Flags & parse_pi_nodes) - { - // Create pi node - xml_node *pi = this->allocate_node(node_pi); - - // Extract PI target name - Ch *name_ = text; - skip(text); - if (text == name_) - CEREAL_RAPIDXML_PARSE_ERROR("expected PI target", text); - pi->name(name_, static_cast(text - name_)); - - // Skip whitespace between pi target and pi - skip(text); - - // Remember start of pi - Ch *value_ = text; - - // Skip to '?>' - while (text[0] != Ch('?') || text[1] != Ch('>')) - { - if (*text == Ch('\0')) - CEREAL_RAPIDXML_PARSE_ERROR("unexpected end of data", text); - ++text; - } - - // Set pi value (verbatim, no entity expansion or whitespace normalization) - pi->value(value_, static_cast(text - value_)); - - // Place zero terminator after name and value - if (!(Flags & parse_no_string_terminators)) - { - pi->name()[pi->name_size()] = Ch('\0'); - pi->value()[pi->value_size()] = Ch('\0'); - } - - text += 2; // Skip '?>' - return pi; - } - else - { - // Skip to '?>' - while (text[0] != Ch('?') || text[1] != Ch('>')) - { - if (*text == Ch('\0')) - CEREAL_RAPIDXML_PARSE_ERROR("unexpected end of data", text); - ++text; - } - text += 2; // Skip '?>' - return 0; - } - } - - // Parse and append data - // Return character that ends data. - // This is necessary because this character might have been overwritten by a terminating 0 - template - Ch parse_and_append_data(xml_node *node, Ch *&text, Ch *contents_start) - { - // Backup to contents start if whitespace trimming is disabled - if (!(Flags & parse_trim_whitespace)) - text = contents_start; - - const bool preserve_space = internal::preserve_space(node); - - // Skip until end of data - Ch *value_ = text, *end; - if ((Flags & parse_normalize_whitespace) && !preserve_space) - end = skip_and_expand_character_refs(text, false); - else - end = skip_and_expand_character_refs(text, preserve_space); - - // Trim trailing whitespace if flag is set; leading was already trimmed by whitespace skip after > - if ((Flags & parse_trim_whitespace) && !preserve_space) - { - if (Flags & parse_normalize_whitespace) - { - // Whitespace is already condensed to single space characters by skipping function, so just trim 1 char off the end - if (*(end - 1) == Ch(' ')) - --end; - } - else - { - // Backup until non-whitespace character is found - while (whitespace_pred::test(*(end - 1))) - --end; - } - } - - // If characters are still left between end and value (this test is only necessary if normalization is enabled) - // Create new data node - if (!(Flags & parse_no_data_nodes)) - { - xml_node *data = this->allocate_node(node_data); - data->value(value_, static_cast(end - value_)); - node->append_node(data); - } - - // Add data to parent node if no data exists yet - if (!(Flags & parse_no_element_values)) - if (*node->value() == Ch('\0')) - node->value(value_, static_cast(end - value_)); - - // Place zero terminator after value - if (!(Flags & parse_no_string_terminators)) - { - Ch ch = *text; - *end = Ch('\0'); - return ch; // Return character that ends data; this is required because zero terminator overwritten it - } - - // Return character that ends data - return *text; - } - - // Parse CDATA - template - xml_node *parse_cdata(Ch *&text) - { - // If CDATA is disabled - if (Flags & parse_no_data_nodes) - { - // Skip until end of cdata - while (text[0] != Ch(']') || text[1] != Ch(']') || text[2] != Ch('>')) - { - if (!text[0]) - CEREAL_RAPIDXML_PARSE_ERROR("unexpected end of data", text); - ++text; - } - text += 3; // Skip ]]> - return 0; // Do not produce CDATA node - } - - // Skip until end of cdata - Ch *value_ = text; - while (text[0] != Ch(']') || text[1] != Ch(']') || text[2] != Ch('>')) - { - if (!text[0]) - CEREAL_RAPIDXML_PARSE_ERROR("unexpected end of data", text); - ++text; - } - - // Create new cdata node - xml_node *cdata = this->allocate_node(node_cdata); - cdata->value(value_, static_cast(text - value_)); - - // Place zero terminator after value - if (!(Flags & parse_no_string_terminators)) - *text = Ch('\0'); - - text += 3; // Skip ]]> - return cdata; - } - - // Parse element node - template - xml_node *parse_element(Ch *&text) - { - // Create element node - xml_node *element = this->allocate_node(node_element); - - // Extract element name - Ch *name_ = text; - skip(text); - if (text == name_) - CEREAL_RAPIDXML_PARSE_ERROR("expected element name", text); - element->name(name_, static_cast(text - name_)); - - // Skip whitespace between element name and attributes or > - skip(text); - - // Parse attributes, if any - parse_node_attributes(text, element); - - // Determine ending type - if (*text == Ch('>')) - { - ++text; - parse_node_contents(text, element); - } - else if (*text == Ch('/')) - { - ++text; - if (*text != Ch('>')) - CEREAL_RAPIDXML_PARSE_ERROR("expected >", text); - ++text; - } - else - CEREAL_RAPIDXML_PARSE_ERROR("expected >", text); - - // Place zero terminator after name - if (!(Flags & parse_no_string_terminators)) - element->name()[element->name_size()] = Ch('\0'); - - // Return parsed element - return element; - } - - // Determine node type, and parse it - template - xml_node *parse_node(Ch *&text) - { - // Parse proper node type - switch (text[0]) - { - - // <... - default: - // Parse and append element node - return parse_element(text); - - // (text); - } - else - { - // Parse PI - return parse_pi(text); - } - - // (text); - } - break; - - // (text); - } - break; - - // (text); - } - - } // switch - - // Attempt to skip other, unrecognized node types starting with ')) - { - if (*text == 0) - CEREAL_RAPIDXML_PARSE_ERROR("unexpected end of data", text); - ++text; - } - ++text; // Skip '>' - return 0; // No node recognized - - } - } - - // Parse contents of the node - children, data etc. - template - void parse_node_contents(Ch *&text, xml_node *node) - { - // For all children and text - while (1) - { - // Skip whitespace between > and node contents - Ch *contents_start = text; // Store start of node contents before whitespace is skipped - skip(text); - Ch next_char = *text; - - // After data nodes, instead of continuing the loop, control jumps here. - // This is because zero termination inside parse_and_append_data() function - // would wreak havoc with the above code. - // Also, skipping whitespace after data nodes is unnecessary. - after_data_node: - - // Determine what comes next: node closing, child node, data node, or 0? - switch (next_char) - { - - // Node closing or child node - case Ch('<'): - if (text[1] == Ch('/')) - { - Ch *contents_end = 0; - if (internal::preserve_space(node)) - { - contents_end = text; - } - - // Node closing - text += 2; // Skip '(text); - if (!internal::compare(node->name(), node->name_size(), closing_name, static_cast(text - closing_name), true)) - CEREAL_RAPIDXML_PARSE_ERROR("invalid closing tag name", text); - } - else - { - // No validation, just skip name - skip(text); - } - // Skip remaining whitespace after node name - skip(text); - if (*text != Ch('>')) - CEREAL_RAPIDXML_PARSE_ERROR("expected >", text); - ++text; // Skip '>' - - if (contents_end && contents_end != contents_start) - { - node->value(contents_start, static_cast(contents_end - contents_start)); - node->value()[node->value_size()] = Ch('\0'); - } - return; // Node closed, finished parsing contents - } - else - { - // Child node - ++text; // Skip '<' - if (xml_node *child = parse_node(text)) - node->append_node(child); - } - break; - - // End of data - error - case Ch('\0'): - CEREAL_RAPIDXML_PARSE_ERROR("unexpected end of data", text); - - // Data node - default: - next_char = parse_and_append_data(node, text, contents_start); - goto after_data_node; // Bypass regular processing after data nodes - - } - } - } - - // Parse XML attributes of the node - template - void parse_node_attributes(Ch *&text, xml_node *node) - { - // For all attributes - while (attribute_name_pred::test(*text)) - { - // Extract attribute name - Ch *name_ = text; - ++text; // Skip first character of attribute name - skip(text); - if (text == name_) - CEREAL_RAPIDXML_PARSE_ERROR("expected attribute name", name_); - - // Create new attribute - xml_attribute *attribute = this->allocate_attribute(); - attribute->name(name_, static_cast(text - name_)); - node->append_attribute(attribute); - - // Skip whitespace after attribute name - skip(text); - - // Skip = - if (*text != Ch('=')) - CEREAL_RAPIDXML_PARSE_ERROR("expected =", text); - ++text; - - // Add terminating zero after name - if (!(Flags & parse_no_string_terminators)) - attribute->name()[attribute->name_size()] = 0; - - // Skip whitespace after = - skip(text); - - // Skip quote and remember if it was ' or " - Ch quote = *text; - if (quote != Ch('\'') && quote != Ch('"')) - CEREAL_RAPIDXML_PARSE_ERROR("expected ' or \"", text); - ++text; - - // Extract attribute value and expand char refs in it - Ch *value_ = text, *end; - const int AttFlags = Flags & ~parse_normalize_whitespace; // No whitespace normalization in attributes - if (quote == Ch('\'')) - end = skip_and_expand_character_refs, attribute_value_pure_pred, AttFlags>(text, false); - else - end = skip_and_expand_character_refs, attribute_value_pure_pred, AttFlags>(text, false); - - // Set attribute value - attribute->value(value_, static_cast(end - value_)); - - // Make sure that end quote is present - if (*text != quote) - CEREAL_RAPIDXML_PARSE_ERROR("expected ' or \"", text); - ++text; // Skip quote - - // Add terminating zero after value - if (!(Flags & parse_no_string_terminators)) - attribute->value()[attribute->value_size()] = 0; - - // Skip whitespace after attribute value - skip(text); - } - } - - }; - - //! \cond internal - namespace internal - { - - // Whitespace (space \n \r \t) - template - const unsigned char lookup_tables::lookup_whitespace[256] = - { - // 0 1 2 3 4 5 6 7 8 9 A B C D E F - 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 1, 0, 0, 1, 0, 0, // 0 - 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, // 1 - 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, // 2 - 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, // 3 - 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, // 4 - 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, // 5 - 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, // 6 - 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, // 7 - 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, // 8 - 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, // 9 - 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, // A - 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, // B - 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, // C - 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, // D - 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, // E - 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 // F - }; - - // Node name (anything but space \n \r \t / > ? \0) - template - const unsigned char lookup_tables::lookup_node_name[256] = - { - // 0 1 2 3 4 5 6 7 8 9 A B C D E F - 0, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 1, 1, 0, 1, 1, // 0 - 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, // 1 - 0, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, // 2 - 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, // 3 - 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, // 4 - 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, // 5 - 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, // 6 - 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, // 7 - 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, // 8 - 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, // 9 - 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, // A - 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, // B - 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, // C - 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, // D - 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, // E - 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 // F - }; - - // Text (i.e. PCDATA) (anything but < \0) - template - const unsigned char lookup_tables::lookup_text[256] = - { - // 0 1 2 3 4 5 6 7 8 9 A B C D E F - 0, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, // 0 - 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, // 1 - 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, // 2 - 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 1, 1, 1, // 3 - 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, // 4 - 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, // 5 - 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, // 6 - 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, // 7 - 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, // 8 - 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, // 9 - 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, // A - 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, // B - 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, // C - 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, // D - 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, // E - 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 // F - }; - - // Text (i.e. PCDATA) that does not require processing when ws normalization is disabled - // (anything but < \0 &) - template - const unsigned char lookup_tables::lookup_text_pure_no_ws[256] = - { - // 0 1 2 3 4 5 6 7 8 9 A B C D E F - 0, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, // 0 - 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, // 1 - 1, 1, 1, 1, 1, 1, 0, 1, 1, 1, 1, 1, 1, 1, 1, 1, // 2 - 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 1, 1, 1, // 3 - 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, // 4 - 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, // 5 - 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, // 6 - 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, // 7 - 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, // 8 - 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, // 9 - 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, // A - 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, // B - 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, // C - 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, // D - 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, // E - 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 // F - }; - - // Text (i.e. PCDATA) that does not require processing when ws normalizationis is enabled - // (anything but < \0 & space \n \r \t) - template - const unsigned char lookup_tables::lookup_text_pure_with_ws[256] = - { - // 0 1 2 3 4 5 6 7 8 9 A B C D E F - 0, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 1, 1, 0, 1, 1, // 0 - 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, // 1 - 0, 1, 1, 1, 1, 1, 0, 1, 1, 1, 1, 1, 1, 1, 1, 1, // 2 - 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 1, 1, 1, // 3 - 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, // 4 - 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, // 5 - 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, // 6 - 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, // 7 - 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, // 8 - 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, // 9 - 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, // A - 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, // B - 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, // C - 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, // D - 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, // E - 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 // F - }; - - // Attribute name (anything but space \n \r \t / < > = ? ! \0) - template - const unsigned char lookup_tables::lookup_attribute_name[256] = - { - // 0 1 2 3 4 5 6 7 8 9 A B C D E F - 0, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 1, 1, 0, 1, 1, // 0 - 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, // 1 - 0, 0, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, // 2 - 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, // 3 - 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, // 4 - 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, // 5 - 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, // 6 - 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, // 7 - 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, // 8 - 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, // 9 - 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, // A - 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, // B - 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, // C - 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, // D - 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, // E - 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 // F - }; - - // Attribute data with single quote (anything but ' \0) - template - const unsigned char lookup_tables::lookup_attribute_data_1[256] = - { - // 0 1 2 3 4 5 6 7 8 9 A B C D E F - 0, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, // 0 - 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, // 1 - 1, 1, 1, 1, 1, 1, 1, 0, 1, 1, 1, 1, 1, 1, 1, 1, // 2 - 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, // 3 - 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, // 4 - 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, // 5 - 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, // 6 - 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, // 7 - 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, // 8 - 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, // 9 - 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, // A - 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, // B - 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, // C - 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, // D - 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, // E - 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 // F - }; - - // Attribute data with single quote that does not require processing (anything but ' \0 &) - template - const unsigned char lookup_tables::lookup_attribute_data_1_pure[256] = - { - // 0 1 2 3 4 5 6 7 8 9 A B C D E F - 0, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, // 0 - 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, // 1 - 1, 1, 1, 1, 1, 1, 0, 0, 1, 1, 1, 1, 1, 1, 1, 1, // 2 - 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, // 3 - 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, // 4 - 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, // 5 - 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, // 6 - 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, // 7 - 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, // 8 - 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, // 9 - 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, // A - 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, // B - 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, // C - 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, // D - 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, // E - 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 // F - }; - - // Attribute data with double quote (anything but " \0) - template - const unsigned char lookup_tables::lookup_attribute_data_2[256] = - { - // 0 1 2 3 4 5 6 7 8 9 A B C D E F - 0, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, // 0 - 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, // 1 - 1, 1, 0, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, // 2 - 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, // 3 - 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, // 4 - 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, // 5 - 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, // 6 - 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, // 7 - 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, // 8 - 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, // 9 - 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, // A - 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, // B - 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, // C - 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, // D - 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, // E - 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 // F - }; - - // Attribute data with double quote that does not require processing (anything but " \0 &) - template - const unsigned char lookup_tables::lookup_attribute_data_2_pure[256] = - { - // 0 1 2 3 4 5 6 7 8 9 A B C D E F - 0, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, // 0 - 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, // 1 - 1, 1, 0, 1, 1, 1, 0, 1, 1, 1, 1, 1, 1, 1, 1, 1, // 2 - 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, // 3 - 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, // 4 - 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, // 5 - 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, // 6 - 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, // 7 - 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, // 8 - 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, // 9 - 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, // A - 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, // B - 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, // C - 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, // D - 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, // E - 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 // F - }; - - // Digits (dec and hex, 255 denotes end of numeric character reference) - template - const unsigned char lookup_tables::lookup_digits[256] = - { - // 0 1 2 3 4 5 6 7 8 9 A B C D E F - 255,255,255,255,255,255,255,255,255,255,255,255,255,255,255,255, // 0 - 255,255,255,255,255,255,255,255,255,255,255,255,255,255,255,255, // 1 - 255,255,255,255,255,255,255,255,255,255,255,255,255,255,255,255, // 2 - 0, 1, 2, 3, 4, 5, 6, 7, 8, 9,255,255,255,255,255,255, // 3 - 255, 10, 11, 12, 13, 14, 15,255,255,255,255,255,255,255,255,255, // 4 - 255,255,255,255,255,255,255,255,255,255,255,255,255,255,255,255, // 5 - 255, 10, 11, 12, 13, 14, 15,255,255,255,255,255,255,255,255,255, // 6 - 255,255,255,255,255,255,255,255,255,255,255,255,255,255,255,255, // 7 - 255,255,255,255,255,255,255,255,255,255,255,255,255,255,255,255, // 8 - 255,255,255,255,255,255,255,255,255,255,255,255,255,255,255,255, // 9 - 255,255,255,255,255,255,255,255,255,255,255,255,255,255,255,255, // A - 255,255,255,255,255,255,255,255,255,255,255,255,255,255,255,255, // B - 255,255,255,255,255,255,255,255,255,255,255,255,255,255,255,255, // C - 255,255,255,255,255,255,255,255,255,255,255,255,255,255,255,255, // D - 255,255,255,255,255,255,255,255,255,255,255,255,255,255,255,255, // E - 255,255,255,255,255,255,255,255,255,255,255,255,255,255,255,255 // F - }; - - // Upper case conversion - template - const unsigned char lookup_tables::lookup_upcase[256] = - { - // 0, 1, 2, 3, 4, 5, 6, 7, 8, 9, A B C D E F - 0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, // 0 - 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, // 1 - 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, // 2 - 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, // 3 - 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, // 4 - 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, // 5 - 96, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, // 6 - 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 123,124,125,126,127, // 7 - 128,129,130,131,132,133,134,135,136,137,138,139,140,141,142,143, // 8 - 144,145,146,147,148,149,150,151,152,153,154,155,156,157,158,159, // 9 - 160,161,162,163,164,165,166,167,168,169,170,171,172,173,174,175, // A - 176,177,178,179,180,181,182,183,184,185,186,187,188,189,190,191, // B - 192,193,194,195,196,197,198,199,200,201,202,203,204,205,206,207, // C - 208,209,210,211,212,213,214,215,216,217,218,219,220,221,222,223, // D - 224,225,226,227,228,229,230,231,232,233,234,235,236,237,238,239, // E - 240,241,242,243,244,245,246,247,248,249,250,251,252,253,254,255 // F - }; - } - //! \endcond - -} -} // end namespace cereal - -// Undefine internal macros -#undef CEREAL_RAPIDXML_PARSE_ERROR - -// On MSVC, restore warnings state -#ifdef _MSC_VER - #pragma warning(pop) -#endif - -#endif diff --git a/lib/cereal-1.3.0/include/cereal/external/rapidxml/rapidxml_iterators.hpp b/lib/cereal-1.3.0/include/cereal/external/rapidxml/rapidxml_iterators.hpp deleted file mode 100644 index 736d46c39..000000000 --- a/lib/cereal-1.3.0/include/cereal/external/rapidxml/rapidxml_iterators.hpp +++ /dev/null @@ -1,175 +0,0 @@ -#ifndef CEREAL_RAPIDXML_ITERATORS_HPP_INCLUDED -#define CEREAL_RAPIDXML_ITERATORS_HPP_INCLUDED - -// Copyright (C) 2006, 2009 Marcin Kalicinski -// Version 1.13 -// Revision $DateTime: 2009/05/13 01:46:17 $ - -#include "rapidxml.hpp" - -namespace cereal { -namespace rapidxml -{ - - //! Iterator of child nodes of xml_node - template - class node_iterator - { - - public: - - typedef typename xml_node value_type; - typedef typename xml_node &reference; - typedef typename xml_node *pointer; - typedef std::ptrdiff_t difference_type; - typedef std::bidirectional_iterator_tag iterator_category; - - node_iterator() - : m_node(0) - { - } - - node_iterator(xml_node *node) - : m_node(node->first_node()) - { - } - - reference operator *() const - { - assert(m_node); - return *m_node; - } - - pointer operator->() const - { - assert(m_node); - return m_node; - } - - node_iterator& operator++() - { - assert(m_node); - m_node = m_node->next_sibling(); - return *this; - } - - node_iterator operator++(int) - { - node_iterator tmp = *this; - ++this; - return tmp; - } - - node_iterator& operator--() - { - assert(m_node && m_node->previous_sibling()); - m_node = m_node->previous_sibling(); - return *this; - } - - node_iterator operator--(int) - { - node_iterator tmp = *this; - ++this; - return tmp; - } - - bool operator ==(const node_iterator &rhs) - { - return m_node == rhs.m_node; - } - - bool operator !=(const node_iterator &rhs) - { - return m_node != rhs.m_node; - } - - private: - - xml_node *m_node; - - }; - - //! Iterator of child attributes of xml_node - template - class attribute_iterator - { - - public: - - typedef typename xml_attribute value_type; - typedef typename xml_attribute &reference; - typedef typename xml_attribute *pointer; - typedef std::ptrdiff_t difference_type; - typedef std::bidirectional_iterator_tag iterator_category; - - attribute_iterator() - : m_attribute(0) - { - } - - attribute_iterator(xml_node *node) - : m_attribute(node->first_attribute()) - { - } - - reference operator *() const - { - assert(m_attribute); - return *m_attribute; - } - - pointer operator->() const - { - assert(m_attribute); - return m_attribute; - } - - attribute_iterator& operator++() - { - assert(m_attribute); - m_attribute = m_attribute->next_attribute(); - return *this; - } - - attribute_iterator operator++(int) - { - attribute_iterator tmp = *this; - ++this; - return tmp; - } - - attribute_iterator& operator--() - { - assert(m_attribute && m_attribute->previous_attribute()); - m_attribute = m_attribute->previous_attribute(); - return *this; - } - - attribute_iterator operator--(int) - { - attribute_iterator tmp = *this; - ++this; - return tmp; - } - - bool operator ==(const attribute_iterator &rhs) - { - return m_attribute == rhs.m_attribute; - } - - bool operator !=(const attribute_iterator &rhs) - { - return m_attribute != rhs.m_attribute; - } - - private: - - xml_attribute *m_attribute; - - }; - -} -} // namespace cereal - -#endif diff --git a/lib/cereal-1.3.0/include/cereal/external/rapidxml/rapidxml_print.hpp b/lib/cereal-1.3.0/include/cereal/external/rapidxml/rapidxml_print.hpp deleted file mode 100644 index 7fbb962e1..000000000 --- a/lib/cereal-1.3.0/include/cereal/external/rapidxml/rapidxml_print.hpp +++ /dev/null @@ -1,428 +0,0 @@ -#ifndef CEREAL_RAPIDXML_PRINT_HPP_INCLUDED -#define CEREAL_RAPIDXML_PRINT_HPP_INCLUDED - -// Copyright (C) 2006, 2009 Marcin Kalicinski -// Version 1.13 -// Revision $DateTime: 2009/05/13 01:46:17 $ - -#include "rapidxml.hpp" - -// Only include streams if not disabled -#ifndef CEREAL_RAPIDXML_NO_STREAMS - #include - #include -#endif - -namespace cereal { -namespace rapidxml -{ - - /////////////////////////////////////////////////////////////////////// - // Printing flags - - const int print_no_indenting = 0x1; //!< Printer flag instructing the printer to suppress indenting of XML. See print() function. - - /////////////////////////////////////////////////////////////////////// - // Internal - - //! \cond internal - namespace internal - { - - /////////////////////////////////////////////////////////////////////////// - // Internal character operations - - // Copy characters from given range to given output iterator - template - inline OutIt copy_chars(const Ch *begin, const Ch *end, OutIt out) - { - while (begin != end) - *out++ = *begin++; - return out; - } - - // Copy characters from given range to given output iterator and expand - // characters into references (< > ' " &) - template - inline OutIt copy_and_expand_chars(const Ch *begin, const Ch *end, Ch noexpand, OutIt out) - { - while (begin != end) - { - if (*begin == noexpand) - { - *out++ = *begin; // No expansion, copy character - } - else - { - switch (*begin) - { - case Ch('<'): - *out++ = Ch('&'); *out++ = Ch('l'); *out++ = Ch('t'); *out++ = Ch(';'); - break; - case Ch('>'): - *out++ = Ch('&'); *out++ = Ch('g'); *out++ = Ch('t'); *out++ = Ch(';'); - break; - case Ch('\''): - *out++ = Ch('&'); *out++ = Ch('a'); *out++ = Ch('p'); *out++ = Ch('o'); *out++ = Ch('s'); *out++ = Ch(';'); - break; - case Ch('"'): - *out++ = Ch('&'); *out++ = Ch('q'); *out++ = Ch('u'); *out++ = Ch('o'); *out++ = Ch('t'); *out++ = Ch(';'); - break; - case Ch('&'): - *out++ = Ch('&'); *out++ = Ch('a'); *out++ = Ch('m'); *out++ = Ch('p'); *out++ = Ch(';'); - break; - default: - *out++ = *begin; // No expansion, copy character - } - } - ++begin; // Step to next character - } - return out; - } - - // Fill given output iterator with repetitions of the same character - template - inline OutIt fill_chars(OutIt out, int n, Ch ch) - { - for (int i = 0; i < n; ++i) - *out++ = ch; - return out; - } - - // Find character - template - inline bool find_char(const Ch *begin, const Ch *end) - { - while (begin != end) - if (*begin++ == ch) - return true; - return false; - } - - /////////////////////////////////////////////////////////////////////////// - // Internal printing operations - - // Print node - template - inline OutIt print_node(OutIt out, const xml_node *node, int flags, int indent); - - // Print children of the node - template - inline OutIt print_children(OutIt out, const xml_node *node, int flags, int indent) - { - for (xml_node *child = node->first_node(); child; child = child->next_sibling()) - out = print_node(out, child, flags, indent); - return out; - } - - // Print attributes of the node - template - inline OutIt print_attributes(OutIt out, const xml_node *node, int /*flags*/) - { - for (xml_attribute *attribute = node->first_attribute(); attribute; attribute = attribute->next_attribute()) - { - if (attribute->name() && attribute->value()) - { - // Print attribute name - *out = Ch(' '), ++out; - out = copy_chars(attribute->name(), attribute->name() + attribute->name_size(), out); - *out = Ch('='), ++out; - // Print attribute value using appropriate quote type - if (find_char(attribute->value(), attribute->value() + attribute->value_size())) - { - *out = Ch('\''), ++out; - out = copy_and_expand_chars(attribute->value(), attribute->value() + attribute->value_size(), Ch('"'), out); - *out = Ch('\''), ++out; - } - else - { - *out = Ch('"'), ++out; - out = copy_and_expand_chars(attribute->value(), attribute->value() + attribute->value_size(), Ch('\''), out); - *out = Ch('"'), ++out; - } - } - } - return out; - } - - // Print data node - template - inline OutIt print_data_node(OutIt out, const xml_node *node, int flags, int indent) - { - assert(node->type() == node_data); - if (!(flags & print_no_indenting)) - out = fill_chars(out, indent, Ch('\t')); - out = copy_and_expand_chars(node->value(), node->value() + node->value_size(), Ch(0), out); - return out; - } - - // Print data node - template - inline OutIt print_cdata_node(OutIt out, const xml_node *node, int flags, int indent) - { - assert(node->type() == node_cdata); - if (!(flags & print_no_indenting)) - out = fill_chars(out, indent, Ch('\t')); - *out = Ch('<'); ++out; - *out = Ch('!'); ++out; - *out = Ch('['); ++out; - *out = Ch('C'); ++out; - *out = Ch('D'); ++out; - *out = Ch('A'); ++out; - *out = Ch('T'); ++out; - *out = Ch('A'); ++out; - *out = Ch('['); ++out; - out = copy_chars(node->value(), node->value() + node->value_size(), out); - *out = Ch(']'); ++out; - *out = Ch(']'); ++out; - *out = Ch('>'); ++out; - return out; - } - - // Print element node - template - inline OutIt print_element_node(OutIt out, const xml_node *node, int flags, int indent) - { - assert(node->type() == node_element); - - // Print element name and attributes, if any - if (!(flags & print_no_indenting)) - out = fill_chars(out, indent, Ch('\t')); - *out = Ch('<'), ++out; - out = copy_chars(node->name(), node->name() + node->name_size(), out); - out = print_attributes(out, node, flags); - - // If node is childless - if (node->value_size() == 0 && !node->first_node()) - { - // Print childless node tag ending - *out = Ch('/'), ++out; - *out = Ch('>'), ++out; - } - else - { - // Print normal node tag ending - *out = Ch('>'), ++out; - - // Test if node contains a single data node only (and no other nodes) - xml_node *child = node->first_node(); - if (!child) - { - // If node has no children, only print its value without indenting - out = copy_and_expand_chars(node->value(), node->value() + node->value_size(), Ch(0), out); - } - else if (child->next_sibling() == 0 && child->type() == node_data) - { - // If node has a sole data child, only print its value without indenting - out = copy_and_expand_chars(child->value(), child->value() + child->value_size(), Ch(0), out); - } - else - { - // Print all children with full indenting - if (!(flags & print_no_indenting)) - *out = Ch('\n'), ++out; - out = print_children(out, node, flags, indent + 1); - if (!(flags & print_no_indenting)) - out = fill_chars(out, indent, Ch('\t')); - } - - // Print node end - *out = Ch('<'), ++out; - *out = Ch('/'), ++out; - out = copy_chars(node->name(), node->name() + node->name_size(), out); - *out = Ch('>'), ++out; - } - return out; - } - - // Print declaration node - template - inline OutIt print_declaration_node(OutIt out, const xml_node *node, int flags, int indent) - { - // Print declaration start - if (!(flags & print_no_indenting)) - out = fill_chars(out, indent, Ch('\t')); - *out = Ch('<'), ++out; - *out = Ch('?'), ++out; - *out = Ch('x'), ++out; - *out = Ch('m'), ++out; - *out = Ch('l'), ++out; - - // Print attributes - out = print_attributes(out, node, flags); - - // Print declaration end - *out = Ch('?'), ++out; - *out = Ch('>'), ++out; - - return out; - } - - // Print comment node - template - inline OutIt print_comment_node(OutIt out, const xml_node *node, int flags, int indent) - { - assert(node->type() == node_comment); - if (!(flags & print_no_indenting)) - out = fill_chars(out, indent, Ch('\t')); - *out = Ch('<'), ++out; - *out = Ch('!'), ++out; - *out = Ch('-'), ++out; - *out = Ch('-'), ++out; - out = copy_chars(node->value(), node->value() + node->value_size(), out); - *out = Ch('-'), ++out; - *out = Ch('-'), ++out; - *out = Ch('>'), ++out; - return out; - } - - // Print doctype node - template - inline OutIt print_doctype_node(OutIt out, const xml_node *node, int flags, int indent) - { - assert(node->type() == node_doctype); - if (!(flags & print_no_indenting)) - out = fill_chars(out, indent, Ch('\t')); - *out = Ch('<'), ++out; - *out = Ch('!'), ++out; - *out = Ch('D'), ++out; - *out = Ch('O'), ++out; - *out = Ch('C'), ++out; - *out = Ch('T'), ++out; - *out = Ch('Y'), ++out; - *out = Ch('P'), ++out; - *out = Ch('E'), ++out; - *out = Ch(' '), ++out; - out = copy_chars(node->value(), node->value() + node->value_size(), out); - *out = Ch('>'), ++out; - return out; - } - - // Print pi node - template - inline OutIt print_pi_node(OutIt out, const xml_node *node, int flags, int indent) - { - assert(node->type() == node_pi); - if (!(flags & print_no_indenting)) - out = fill_chars(out, indent, Ch('\t')); - *out = Ch('<'), ++out; - *out = Ch('?'), ++out; - out = copy_chars(node->name(), node->name() + node->name_size(), out); - *out = Ch(' '), ++out; - out = copy_chars(node->value(), node->value() + node->value_size(), out); - *out = Ch('?'), ++out; - *out = Ch('>'), ++out; - return out; - } - - // Print node - template - inline OutIt print_node(OutIt out, const xml_node *node, int flags, int indent) - { - // Print proper node type - switch (node->type()) - { - - // Document - case node_document: - out = print_children(out, node, flags, indent); - break; - - // Element - case node_element: - out = print_element_node(out, node, flags, indent); - break; - - // Data - case node_data: - out = print_data_node(out, node, flags, indent); - break; - - // CDATA - case node_cdata: - out = print_cdata_node(out, node, flags, indent); - break; - - // Declaration - case node_declaration: - out = print_declaration_node(out, node, flags, indent); - break; - - // Comment - case node_comment: - out = print_comment_node(out, node, flags, indent); - break; - - // Doctype - case node_doctype: - out = print_doctype_node(out, node, flags, indent); - break; - - // Pi - case node_pi: - out = print_pi_node(out, node, flags, indent); - break; - -#ifndef __GNUC__ - // Unknown - default: - assert(0); - break; -#endif - } - - // If indenting not disabled, add line break after node - if (!(flags & print_no_indenting)) - *out = Ch('\n'), ++out; - - // Return modified iterator - return out; - } - - } - //! \endcond - - /////////////////////////////////////////////////////////////////////////// - // Printing - - //! Prints XML to given output iterator. - //! \param out Output iterator to print to. - //! \param node Node to be printed. Pass xml_document to print entire document. - //! \param flags Flags controlling how XML is printed. - //! \return Output iterator pointing to position immediately after last character of printed text. - template - inline OutIt print(OutIt out, const xml_node &node, int flags = 0) - { - return internal::print_node(out, &node, flags, 0); - } - -#ifndef CEREAL_RAPIDXML_NO_STREAMS - - //! Prints XML to given output stream. - //! \param out Output stream to print to. - //! \param node Node to be printed. Pass xml_document to print entire document. - //! \param flags Flags controlling how XML is printed. - //! \return Output stream. - template - inline std::basic_ostream &print(std::basic_ostream &out, const xml_node &node, int flags = 0) - { - print(std::ostream_iterator(out), node, flags); - return out; - } - - //! Prints formatted XML to given output stream. Uses default printing flags. Use print() function to customize printing process. - //! \param out Output stream to print to. - //! \param node Node to be printed. - //! \return Output stream. - template - inline std::basic_ostream &operator <<(std::basic_ostream &out, const xml_node &node) - { - return print(out, node); - } - -#endif - -} -} // namespace cereal - -#endif diff --git a/lib/cereal-1.3.0/include/cereal/external/rapidxml/rapidxml_utils.hpp b/lib/cereal-1.3.0/include/cereal/external/rapidxml/rapidxml_utils.hpp deleted file mode 100644 index e11ecf319..000000000 --- a/lib/cereal-1.3.0/include/cereal/external/rapidxml/rapidxml_utils.hpp +++ /dev/null @@ -1,123 +0,0 @@ -#ifndef CEREAL_RAPIDXML_UTILS_HPP_INCLUDED -#define CEREAL_RAPIDXML_UTILS_HPP_INCLUDED - -// Copyright (C) 2006, 2009 Marcin Kalicinski -// Version 1.13 -// Revision $DateTime: 2009/05/13 01:46:17 $ -//! in certain simple scenarios. They should probably not be used if maximizing performance is the main objective. - -#include "rapidxml.hpp" -#include -#include -#include -#include - -namespace cereal { -namespace rapidxml -{ - - //! Represents data loaded from a file - template - class file - { - - public: - - //! Loads file into the memory. Data will be automatically destroyed by the destructor. - //! \param filename Filename to load. - file(const char *filename) - { - using namespace std; - - // Open stream - basic_ifstream stream(filename, ios::binary); - if (!stream) - throw runtime_error(string("cannot open file ") + filename); - stream.unsetf(ios::skipws); - - // Determine stream size - stream.seekg(0, ios::end); - size_t size = stream.tellg(); - stream.seekg(0); - - // Load data and add terminating 0 - m_data.resize(size + 1); - stream.read(&m_data.front(), static_cast(size)); - m_data[size] = 0; - } - - //! Loads file into the memory. Data will be automatically destroyed by the destructor - //! \param stream Stream to load from - file(std::basic_istream &stream) - { - using namespace std; - - // Load data and add terminating 0 - stream.unsetf(ios::skipws); - m_data.assign(istreambuf_iterator(stream), istreambuf_iterator()); - if (stream.fail() || stream.bad()) - throw runtime_error("error reading stream"); - m_data.push_back(0); - } - - //! Gets file data. - //! \return Pointer to data of file. - Ch *data() - { - return &m_data.front(); - } - - //! Gets file data. - //! \return Pointer to data of file. - const Ch *data() const - { - return &m_data.front(); - } - - //! Gets file data size. - //! \return Size of file data, in characters. - std::size_t size() const - { - return m_data.size(); - } - - private: - - std::vector m_data; // File data - - }; - - //! Counts children of node. Time complexity is O(n). - //! \return Number of children of node - template - inline std::size_t count_children(xml_node *node) - { - xml_node *child = node->first_node(); - std::size_t count = 0; - while (child) - { - ++count; - child = child->next_sibling(); - } - return count; - } - - //! Counts attributes of node. Time complexity is O(n). - //! \return Number of attributes of node - template - inline std::size_t count_attributes(xml_node *node) - { - xml_attribute *attr = node->first_attribute(); - std::size_t count = 0; - while (attr) - { - ++count; - attr = attr->next_attribute(); - } - return count; - } - -} -} // namespace cereal - -#endif diff --git a/lib/cereal-1.3.0/include/cereal/types/atomic.hpp b/lib/cereal-1.3.0/include/cereal/types/atomic.hpp deleted file mode 100644 index 03d8b8722..000000000 --- a/lib/cereal-1.3.0/include/cereal/types/atomic.hpp +++ /dev/null @@ -1,55 +0,0 @@ -/*! \file atomic.hpp - \brief Support for types found in \ - \ingroup STLSupport */ -/* - Copyright (c) 2014, Randolph Voorhies, Shane Grant - All rights reserved. - - Redistribution and use in source and binary forms, with or without - modification, are permitted provided that the following conditions are met: - * Redistributions of source code must retain the above copyright - notice, this list of conditions and the following disclaimer. - * Redistributions in binary form must reproduce the above copyright - notice, this list of conditions and the following disclaimer in the - documentation and/or other materials provided with the distribution. - * Neither the name of cereal nor the - names of its contributors may be used to endorse or promote products - derived from this software without specific prior written permission. - - THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND - ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED - WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE - DISCLAIMED. IN NO EVENT SHALL RANDOLPH VOORHIES OR SHANE GRANT BE LIABLE FOR ANY - DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES - (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; - LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND - ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT - (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS - SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. -*/ -#ifndef CEREAL_TYPES_ATOMIC_HPP_ -#define CEREAL_TYPES_ATOMIC_HPP_ - -#include -#include - -namespace cereal -{ - //! Serializing (save) for std::atomic - template inline - void CEREAL_SAVE_FUNCTION_NAME( Archive & ar, std::atomic const & a ) - { - ar( CEREAL_NVP_("atomic_data", a.load()) ); - } - - //! Serializing (load) for std::atomic - template inline - void CEREAL_LOAD_FUNCTION_NAME( Archive & ar, std::atomic & a ) - { - T tmp; - ar( CEREAL_NVP_("atomic_data", tmp) ); - a.store( tmp ); - } -} // namespace cereal - -#endif // CEREAL_TYPES_ATOMIC_HPP_ diff --git a/lib/cereal-1.3.0/include/cereal/types/bitset.hpp b/lib/cereal-1.3.0/include/cereal/types/bitset.hpp deleted file mode 100644 index 22ff534f6..000000000 --- a/lib/cereal-1.3.0/include/cereal/types/bitset.hpp +++ /dev/null @@ -1,176 +0,0 @@ -/*! \file bitset.hpp - \brief Support for types found in \ - \ingroup STLSupport */ -/* - Copyright (c) 2014, Randolph Voorhies, Shane Grant - All rights reserved. - - Redistribution and use in source and binary forms, with or without - modification, are permitted provided that the following conditions are met: - * Redistributions of source code must retain the above copyright - notice, this list of conditions and the following disclaimer. - * Redistributions in binary form must reproduce the above copyright - notice, this list of conditions and the following disclaimer in the - documentation and/or other materials provided with the distribution. - * Neither the name of cereal nor the - names of its contributors may be used to endorse or promote products - derived from this software without specific prior written permission. - - THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND - ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED - WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE - DISCLAIMED. IN NO EVENT SHALL RANDOLPH VOORHIES OR SHANE GRANT BE LIABLE FOR ANY - DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES - (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; - LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND - ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT - (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS - SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. -*/ -#ifndef CEREAL_TYPES_BITSET_HPP_ -#define CEREAL_TYPES_BITSET_HPP_ - -#include "cereal/cereal.hpp" -#include "cereal/types/string.hpp" -#include - -namespace cereal -{ - namespace bitset_detail - { - //! The type the bitset is encoded with - /*! @internal */ - enum class type : uint8_t - { - ulong, - ullong, - string, - bits - }; - } - - //! Serializing (save) for std::bitset when BinaryData optimization supported - template , Archive>::value> - = traits::sfinae> inline - void CEREAL_SAVE_FUNCTION_NAME( Archive & ar, std::bitset const & bits ) - { - ar( CEREAL_NVP_("type", bitset_detail::type::bits) ); - - // Serialize 8 bit chunks - std::uint8_t chunk = 0; - std::uint8_t mask = 0x80; - - // Set each chunk using a rotating mask for the current bit - for( std::size_t i = 0; i < N; ++i ) - { - if( bits[i] ) - chunk |= mask; - - mask = static_cast(mask >> 1); - - // output current chunk when mask is empty (8 bits) - if( mask == 0 ) - { - ar( chunk ); - chunk = 0; - mask = 0x80; - } - } - - // serialize remainder, if it exists - if( mask != 0x80 ) - ar( chunk ); - } - - //! Serializing (save) for std::bitset when BinaryData is not supported - template , Archive>::value> - = traits::sfinae> inline - void CEREAL_SAVE_FUNCTION_NAME( Archive & ar, std::bitset const & bits ) - { - try - { - auto const b = bits.to_ulong(); - ar( CEREAL_NVP_("type", bitset_detail::type::ulong) ); - ar( CEREAL_NVP_("data", b) ); - } - catch( std::overflow_error const & ) - { - try - { - auto const b = bits.to_ullong(); - ar( CEREAL_NVP_("type", bitset_detail::type::ullong) ); - ar( CEREAL_NVP_("data", b) ); - } - catch( std::overflow_error const & ) - { - ar( CEREAL_NVP_("type", bitset_detail::type::string) ); - ar( CEREAL_NVP_("data", bits.to_string()) ); - } - } - } - - //! Serializing (load) for std::bitset - template inline - void CEREAL_LOAD_FUNCTION_NAME( Archive & ar, std::bitset & bits ) - { - bitset_detail::type t; - ar( CEREAL_NVP_("type", t) ); - - switch( t ) - { - case bitset_detail::type::ulong: - { - unsigned long b; - ar( CEREAL_NVP_("data", b) ); - bits = std::bitset( b ); - break; - } - case bitset_detail::type::ullong: - { - unsigned long long b; - ar( CEREAL_NVP_("data", b) ); - bits = std::bitset( b ); - break; - } - case bitset_detail::type::string: - { - std::string b; - ar( CEREAL_NVP_("data", b) ); - bits = std::bitset( b ); - break; - } - case bitset_detail::type::bits: - { - // Normally we would use BinaryData to route this at compile time, - // but doing this at runtime doesn't break any old serialization - std::uint8_t chunk = 0; - std::uint8_t mask = 0; - - bits.reset(); - - // Load one chunk at a time, rotating through the chunk - // to set bits in the bitset - for( std::size_t i = 0; i < N; ++i ) - { - if( mask == 0 ) - { - ar( chunk ); - mask = 0x80; - } - - if( chunk & mask ) - bits[i] = 1; - - mask = static_cast(mask >> 1); - } - break; - } - default: - throw Exception("Invalid bitset data representation"); - } - } -} // namespace cereal - -#endif // CEREAL_TYPES_BITSET_HPP_ diff --git a/lib/cereal-1.3.0/include/cereal/types/boost_variant.hpp b/lib/cereal-1.3.0/include/cereal/types/boost_variant.hpp deleted file mode 100644 index 5f64de508..000000000 --- a/lib/cereal-1.3.0/include/cereal/types/boost_variant.hpp +++ /dev/null @@ -1,164 +0,0 @@ -/*! \file boost_variant.hpp - \brief Support for boost::variant - \ingroup OtherTypes */ -/* - Copyright (c) 2014, Randolph Voorhies, Shane Grant - All rights reserved. - - Redistribution and use in source and binary forms, with or without - modification, are permitted provided that the following conditions are met: - * Redistributions of source code must retain the above copyright - notice, this list of conditions and the following disclaimer. - * Redistributions in binary form must reproduce the above copyright - notice, this list of conditions and the following disclaimer in the - documentation and/or other materials provided with the distribution. - * Neither the name of cereal nor the - names of its contributors may be used to endorse or promote products - derived from this software without specific prior written permission. - - THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND - ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED - WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE - DISCLAIMED. IN NO EVENT SHALL RANDOLPH VOORHIES OR SHANE GRANT BE LIABLE FOR ANY - DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES - (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; - LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND - ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT - (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS - SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. -*/ -#ifndef CEREAL_TYPES_BOOST_VARIANT_HPP_ -#define CEREAL_TYPES_BOOST_VARIANT_HPP_ - -//! @internal -#if defined(_MSC_VER) && _MSC_VER < 1911 -#define CEREAL_CONSTEXPR_LAMBDA -#else // MSVC 2017 or newer, all other compilers -#define CEREAL_CONSTEXPR_LAMBDA constexpr -#endif - -#include "cereal/cereal.hpp" -#include -#include - -namespace cereal -{ - namespace boost_variant_detail - { - //! @internal - template - struct variant_save_visitor : boost::static_visitor<> - { - variant_save_visitor(Archive & ar_) : ar(ar_) {} - - template - void operator()(T const & value) const - { - ar( CEREAL_NVP_("data", value) ); - } - - Archive & ar; - }; - - //! @internal - template - struct LoadAndConstructLoadWrapper - { - using ST = typename std::aligned_storage::type; - - LoadAndConstructLoadWrapper() : - construct( reinterpret_cast( &st ) ) - { } - - ~LoadAndConstructLoadWrapper() - { - if (construct.itsValid) - { - construct->~T(); - } - } - - void CEREAL_SERIALIZE_FUNCTION_NAME( Archive & ar ) - { - ::cereal::detail::Construct::load_andor_construct( ar, construct ); - } - - ST st; - ::cereal::construct construct; - }; - - //! @internal - template struct load_variant_wrapper; - - //! Avoid serializing variant void_ type - /*! @internal */ - template <> - struct load_variant_wrapper - { - template - static void load_variant( Archive &, Variant & ) - { } - }; - - //! @internal - template - struct load_variant_wrapper - { - // default constructible - template - static void load_variant_impl( Archive & ar, Variant & variant, std::true_type ) - { - T value; - ar( CEREAL_NVP_("data", value) ); - variant = std::move(value); - } - - // not default constructible - template - static void load_variant_impl(Archive & ar, Variant & variant, std::false_type ) - { - LoadAndConstructLoadWrapper loadWrapper; - - ar( CEREAL_NVP_("data", loadWrapper) ); - variant = std::move(*loadWrapper.construct.ptr()); - } - - //! @internal - template - static void load_variant(Archive & ar, Variant & variant) - { - load_variant_impl( ar, variant, typename std::is_default_constructible::type() ); - } - }; - } // namespace boost_variant_detail - - //! Saving for boost::variant - template inline - void CEREAL_SAVE_FUNCTION_NAME( Archive & ar, boost::variant const & variant ) - { - int32_t which = variant.which(); - ar( CEREAL_NVP_("which", which) ); - boost_variant_detail::variant_save_visitor visitor(ar); - variant.apply_visitor(visitor); - } - - //! Loading for boost::variant - template inline - void CEREAL_LOAD_FUNCTION_NAME( Archive & ar, boost::variant & variant ) - { - int32_t which; - ar( CEREAL_NVP_("which", which) ); - - using LoadFuncType = void(*)(Archive &, boost::variant &); - CEREAL_CONSTEXPR_LAMBDA LoadFuncType loadFuncArray[] = {&boost_variant_detail::load_variant_wrapper::load_variant...}; - - if(which >= int32_t(sizeof(loadFuncArray)/sizeof(loadFuncArray[0]))) - throw Exception("Invalid 'which' selector when deserializing boost::variant"); - - loadFuncArray[which](ar, variant); - } -} // namespace cereal - -#undef CEREAL_CONSTEXPR_LAMBDA - -#endif // CEREAL_TYPES_BOOST_VARIANT_HPP_ diff --git a/lib/cereal-1.3.0/include/cereal/types/chrono.hpp b/lib/cereal-1.3.0/include/cereal/types/chrono.hpp deleted file mode 100644 index 12ee4cb7c..000000000 --- a/lib/cereal-1.3.0/include/cereal/types/chrono.hpp +++ /dev/null @@ -1,72 +0,0 @@ -/*! \file chrono.hpp - \brief Support for types found in \ - \ingroup STLSupport */ -/* - Copyright (c) 2014, Randolph Voorhies, Shane Grant - All rights reserved. - - Redistribution and use in source and binary forms, with or without - modification, are permitted provided that the following conditions are met: - * Redistributions of source code must retain the above copyright - notice, this list of conditions and the following disclaimer. - * Redistributions in binary form must reproduce the above copyright - notice, this list of conditions and the following disclaimer in the - documentation and/or other materials provided with the distribution. - * Neither the name of cereal nor the - names of its contributors may be used to endorse or promote products - derived from this software without specific prior written permission. - - THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND - ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED - WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE - DISCLAIMED. IN NO EVENT SHALL RANDOLPH VOORHIES OR SHANE GRANT BE LIABLE FOR ANY - DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES - (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; - LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND - ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT - (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS - SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. -*/ -#ifndef CEREAL_TYPES_CHRONO_HPP_ -#define CEREAL_TYPES_CHRONO_HPP_ - -#include - -namespace cereal -{ - //! Saving std::chrono::duration - template inline - void CEREAL_SAVE_FUNCTION_NAME( Archive & ar, std::chrono::duration const & dur ) - { - ar( CEREAL_NVP_("count", dur.count()) ); - } - - //! Loading std::chrono::duration - template inline - void CEREAL_LOAD_FUNCTION_NAME( Archive & ar, std::chrono::duration & dur ) - { - R count; - ar( CEREAL_NVP_("count", count) ); - - dur = std::chrono::duration{count}; - } - - //! Saving std::chrono::time_point - template inline - void CEREAL_SAVE_FUNCTION_NAME( Archive & ar, std::chrono::time_point const & dur ) - { - ar( CEREAL_NVP_("time_since_epoch", dur.time_since_epoch()) ); - } - - //! Loading std::chrono::time_point - template inline - void CEREAL_LOAD_FUNCTION_NAME( Archive & ar, std::chrono::time_point & dur ) - { - D elapsed; - ar( CEREAL_NVP_("time_since_epoch", elapsed) ); - - dur = std::chrono::time_point{elapsed}; - } -} // namespace cereal - -#endif // CEREAL_TYPES_CHRONO_HPP_ diff --git a/lib/cereal-1.3.0/include/cereal/types/complex.hpp b/lib/cereal-1.3.0/include/cereal/types/complex.hpp deleted file mode 100644 index 7e6ff54f4..000000000 --- a/lib/cereal-1.3.0/include/cereal/types/complex.hpp +++ /dev/null @@ -1,56 +0,0 @@ -/*! \file complex.hpp - \brief Support for types found in \ - \ingroup STLSupport */ -/* - Copyright (c) 2014, Randolph Voorhies, Shane Grant - All rights reserved. - - Redistribution and use in source and binary forms, with or without - modification, are permitted provided that the following conditions are met: - * Redistributions of source code must retain the above copyright - notice, this list of conditions and the following disclaimer. - * Redistributions in binary form must reproduce the above copyright - notice, this list of conditions and the following disclaimer in the - documentation and/or other materials provided with the distribution. - * Neither the name of cereal nor the - names of its contributors may be used to endorse or promote products - derived from this software without specific prior written permission. - - THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND - ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED - WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE - DISCLAIMED. IN NO EVENT SHALL RANDOLPH VOORHIES OR SHANE GRANT BE LIABLE FOR ANY - DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES - (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; - LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND - ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT - (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS - SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. -*/ -#ifndef CEREAL_TYPES_COMPLEX_HPP_ -#define CEREAL_TYPES_COMPLEX_HPP_ - -#include - -namespace cereal -{ - //! Serializing (save) for std::complex - template inline - void CEREAL_SAVE_FUNCTION_NAME( Archive & ar, std::complex const & comp ) - { - ar( CEREAL_NVP_("real", comp.real()), - CEREAL_NVP_("imag", comp.imag()) ); - } - - //! Serializing (load) for std::complex - template inline - void CEREAL_LOAD_FUNCTION_NAME( Archive & ar, std::complex & bits ) - { - T real, imag; - ar( CEREAL_NVP_("real", real), - CEREAL_NVP_("imag", imag) ); - bits = {real, imag}; - } -} // namespace cereal - -#endif // CEREAL_TYPES_COMPLEX_HPP_ diff --git a/lib/cereal-1.3.0/include/cereal/types/deque.hpp b/lib/cereal-1.3.0/include/cereal/types/deque.hpp deleted file mode 100644 index 0491d28d0..000000000 --- a/lib/cereal-1.3.0/include/cereal/types/deque.hpp +++ /dev/null @@ -1,62 +0,0 @@ -/*! \file deque.hpp - \brief Support for types found in \ - \ingroup STLSupport */ -/* - Copyright (c) 2014, Randolph Voorhies, Shane Grant - All rights reserved. - - Redistribution and use in source and binary forms, with or without - modification, are permitted provided that the following conditions are met: - * Redistributions of source code must retain the above copyright - notice, this list of conditions and the following disclaimer. - * Redistributions in binary form must reproduce the above copyright - notice, this list of conditions and the following disclaimer in the - documentation and/or other materials provided with the distribution. - * Neither the name of cereal nor the - names of its contributors may be used to endorse or promote products - derived from this software without specific prior written permission. - - THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND - ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED - WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE - DISCLAIMED. IN NO EVENT SHALL RANDOLPH VOORHIES OR SHANE GRANT BE LIABLE FOR ANY - DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES - (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; - LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND - ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT - (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS - SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. -*/ -#ifndef CEREAL_TYPES_DEQUE_HPP_ -#define CEREAL_TYPES_DEQUE_HPP_ - -#include "cereal/cereal.hpp" -#include - -namespace cereal -{ - //! Saving for std::deque - template inline - void CEREAL_SAVE_FUNCTION_NAME( Archive & ar, std::deque const & deque ) - { - ar( make_size_tag( static_cast(deque.size()) ) ); - - for( auto const & i : deque ) - ar( i ); - } - - //! Loading for std::deque - template inline - void CEREAL_LOAD_FUNCTION_NAME( Archive & ar, std::deque & deque ) - { - size_type size; - ar( make_size_tag( size ) ); - - deque.resize( static_cast( size ) ); - - for( auto & i : deque ) - ar( i ); - } -} // namespace cereal - -#endif // CEREAL_TYPES_DEQUE_HPP_ diff --git a/lib/cereal-1.3.0/include/cereal/types/forward_list.hpp b/lib/cereal-1.3.0/include/cereal/types/forward_list.hpp deleted file mode 100644 index db87e1f5c..000000000 --- a/lib/cereal-1.3.0/include/cereal/types/forward_list.hpp +++ /dev/null @@ -1,68 +0,0 @@ -/*! \file forward_list.hpp - \brief Support for types found in \ - \ingroup STLSupport */ -/* - Copyright (c) 2014, Randolph Voorhies, Shane Grant - All rights reserved. - - Redistribution and use in source and binary forms, with or without - modification, are permitted provided that the following conditions are met: - * Redistributions of source code must retain the above copyright - notice, this list of conditions and the following disclaimer. - * Redistributions in binary form must reproduce the above copyright - notice, this list of conditions and the following disclaimer in the - documentation and/or other materials provided with the distribution. - * Neither the name of cereal nor the - names of its contributors may be used to endorse or promote products - derived from this software without specific prior written permission. - - THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND - ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED - WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE - DISCLAIMED. IN NO EVENT SHALL RANDOLPH VOORHIES OR SHANE GRANT BE LIABLE FOR ANY - DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES - (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; - LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND - ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT - (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS - SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. -*/ -#ifndef CEREAL_TYPES_FORWARD_LIST_HPP_ -#define CEREAL_TYPES_FORWARD_LIST_HPP_ - -#include "cereal/cereal.hpp" -#include - -namespace cereal -{ - //! Saving for std::forward_list all other types - template inline - void CEREAL_SAVE_FUNCTION_NAME( Archive & ar, std::forward_list const & forward_list ) - { - // write the size - note that this is slow because we need to traverse - // the entire list. there are ways we could avoid this but this was chosen - // since it works in the most general fashion with any archive type - size_type const size = std::distance( forward_list.begin(), forward_list.end() ); - - ar( make_size_tag( size ) ); - - // write the list - for( const auto & i : forward_list ) - ar( i ); - } - - //! Loading for std::forward_list all other types from - template - void CEREAL_LOAD_FUNCTION_NAME( Archive & ar, std::forward_list & forward_list ) - { - size_type size; - ar( make_size_tag( size ) ); - - forward_list.resize( static_cast( size ) ); - - for( auto & i : forward_list ) - ar( i ); - } -} // namespace cereal - -#endif // CEREAL_TYPES_FORWARD_LIST_HPP_ diff --git a/lib/cereal-1.3.0/include/cereal/types/functional.hpp b/lib/cereal-1.3.0/include/cereal/types/functional.hpp deleted file mode 100644 index 0023ec400..000000000 --- a/lib/cereal-1.3.0/include/cereal/types/functional.hpp +++ /dev/null @@ -1,43 +0,0 @@ -/*! \file functional.hpp - \brief Support for types found in \ - \ingroup STLSupport */ -/* - Copyright (c) 2016, Randolph Voorhies, Shane Grant - All rights reserved. - - Redistribution and use in source and binary forms, with or without - modification, are permitted provided that the following conditions are met: - * Redistributions of source code must retain the above copyright - notice, this list of conditions and the following disclaimer. - * Redistributions in binary form must reproduce the above copyright - notice, this list of conditions and the following disclaimer in the - documentation and/or other materials provided with the distribution. - * Neither the name of cereal nor the - names of its contributors may be used to endorse or promote products - derived from this software without specific prior written permission. - - THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND - ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED - WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE - DISCLAIMED. IN NO EVENT SHALL RANDOLPH VOORHIES OR SHANE GRANT BE LIABLE FOR ANY - DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES - (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; - LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND - ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT - (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS - SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. -*/ -#ifndef CEREAL_TYPES_FUNCTIONAL_HPP_ -#define CEREAL_TYPES_FUNCTIONAL_HPP_ - -#include - -namespace cereal -{ - //! Saving for std::less - template inline - void serialize( Archive &, std::less & ) - { } -} // namespace cereal - -#endif // CEREAL_TYPES_FUNCTIONAL_HPP_ diff --git a/lib/cereal-1.3.0/include/cereal/types/list.hpp b/lib/cereal-1.3.0/include/cereal/types/list.hpp deleted file mode 100644 index 6008204ff..000000000 --- a/lib/cereal-1.3.0/include/cereal/types/list.hpp +++ /dev/null @@ -1,62 +0,0 @@ -/*! \file list.hpp - \brief Support for types found in \ - \ingroup STLSupport */ -/* - Copyright (c) 2014, Randolph Voorhies, Shane Grant - All rights reserved. - - Redistribution and use in source and binary forms, with or without - modification, are permitted provided that the following conditions are met: - * Redistributions of source code must retain the above copyright - notice, this list of conditions and the following disclaimer. - * Redistributions in binary form must reproduce the above copyright - notice, this list of conditions and the following disclaimer in the - documentation and/or other materials provided with the distribution. - * Neither the name of cereal nor the - names of its contributors may be used to endorse or promote products - derived from this software without specific prior written permission. - - THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND - ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED - WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE - DISCLAIMED. IN NO EVENT SHALL RANDOLPH VOORHIES OR SHANE GRANT BE LIABLE FOR ANY - DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES - (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; - LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND - ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT - (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS - SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. -*/ -#ifndef CEREAL_TYPES_LIST_HPP_ -#define CEREAL_TYPES_LIST_HPP_ - -#include "cereal/cereal.hpp" -#include - -namespace cereal -{ - //! Saving for std::list - template inline - void CEREAL_SAVE_FUNCTION_NAME( Archive & ar, std::list const & list ) - { - ar( make_size_tag( static_cast(list.size()) ) ); - - for( auto const & i : list ) - ar( i ); - } - - //! Loading for std::list - template inline - void CEREAL_LOAD_FUNCTION_NAME( Archive & ar, std::list & list ) - { - size_type size; - ar( make_size_tag( size ) ); - - list.resize( static_cast( size ) ); - - for( auto & i : list ) - ar( i ); - } -} // namespace cereal - -#endif // CEREAL_TYPES_LIST_HPP_ diff --git a/lib/cereal-1.3.0/include/cereal/types/memory.hpp b/lib/cereal-1.3.0/include/cereal/types/memory.hpp deleted file mode 100644 index 59e9da9be..000000000 --- a/lib/cereal-1.3.0/include/cereal/types/memory.hpp +++ /dev/null @@ -1,425 +0,0 @@ -/*! \file memory.hpp - \brief Support for types found in \ - \ingroup STLSupport */ -/* - Copyright (c) 2014, Randolph Voorhies, Shane Grant - All rights reserved. - - Redistribution and use in source and binary forms, with or without - modification, are permitted provided that the following conditions are met: - * Redistributions of source code must retain the above copyright - notice, this list of conditions and the following disclaimer. - * Redistributions in binary form must reproduce the above copyright - notice, this list of conditions and the following disclaimer in the - documentation and/or other materials provided with the distribution. - * Neither the name of cereal nor the - names of its contributors may be used to endorse or promote products - derived from this software without specific prior written permission. - - THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND - ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED - WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE - DISCLAIMED. IN NO EVENT SHALL RANDOLPH VOORHIES OR SHANE GRANT BE LIABLE FOR ANY - DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES - (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; - LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND - ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT - (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS - SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. -*/ -#ifndef CEREAL_TYPES_SHARED_PTR_HPP_ -#define CEREAL_TYPES_SHARED_PTR_HPP_ - -#include "cereal/cereal.hpp" -#include -#include - -namespace cereal -{ - namespace memory_detail - { - //! A wrapper class to notify cereal that it is ok to serialize the contained pointer - /*! This mechanism allows us to intercept and properly handle polymorphic pointers - @internal */ - template - struct PtrWrapper - { - PtrWrapper(T && p) : ptr(std::forward(p)) {} - T & ptr; - - PtrWrapper( PtrWrapper const & ) = default; - PtrWrapper & operator=( PtrWrapper const & ) = delete; - }; - - //! Make a PtrWrapper - /*! @internal */ - template inline - PtrWrapper make_ptr_wrapper(T && t) - { - return {std::forward(t)}; - } - - //! A struct that acts as a wrapper around calling load_andor_construct - /*! The purpose of this is to allow a load_and_construct call to properly enter into the - 'data' NVP of the ptr_wrapper - @internal */ - template - struct LoadAndConstructLoadWrapper - { - LoadAndConstructLoadWrapper( T * ptr ) : - construct( ptr ) - { } - - //! Constructor for embedding an early call for restoring shared_from_this - template - LoadAndConstructLoadWrapper( T * ptr, F && sharedFromThisFunc ) : - construct( ptr, sharedFromThisFunc ) - { } - - inline void CEREAL_SERIALIZE_FUNCTION_NAME( Archive & ar ) - { - ::cereal::detail::Construct::load_andor_construct( ar, construct ); - } - - ::cereal::construct construct; - }; - - //! A helper struct for saving and restoring the state of types that derive from - //! std::enable_shared_from_this - /*! This special struct is necessary because when a user uses load_and_construct, - the weak_ptr (or whatever implementation defined variant) that allows - enable_shared_from_this to function correctly will not be initialized properly. - - This internal weak_ptr can also be modified by the shared_ptr that is created - during the serialization of a polymorphic pointer, where cereal creates a - wrapper shared_ptr out of a void pointer to the real data. - - In the case of load_and_construct, this happens because it is the allocation - of shared_ptr that perform this initialization, which we let happen on a buffer - of memory (aligned_storage). This buffer is then used for placement new - later on, effectively overwriting any initialized weak_ptr with a default - initialized one, eventually leading to issues when the user calls shared_from_this. - - To get around these issues, we will store the memory for the enable_shared_from_this - portion of the class and replace it after whatever happens to modify it (e.g. the - user performing construction or the wrapper shared_ptr in saving). - - Note that this goes into undefined behavior territory, but as of the initial writing - of this, all standard library implementations of std::enable_shared_from_this are - compatible with this memory manipulation. It is entirely possible that this may someday - break or may not work with convoluted use cases. - - Example usage: - - @code{.cpp} - T * myActualPointer; - { - EnableSharedStateHelper helper( myActualPointer ); // save the state - std::shared_ptr myPtr( myActualPointer ); // modifies the internal weak_ptr - // helper restores state when it goes out of scope - } - @endcode - - When possible, this is designed to be used in an RAII fashion - it will save state on - construction and restore it on destruction. The restore can be done at an earlier time - (e.g. after construct() is called in load_and_construct) in which case the destructor will - do nothing. Performing the restore immediately following construct() allows a user to call - shared_from_this within their load_and_construct function. - - @tparam T Type pointed to by shared_ptr - @internal */ - template - class EnableSharedStateHelper - { - // typedefs for parent type and storage type - using BaseType = typename ::cereal::traits::get_shared_from_this_base::type; - using ParentType = std::enable_shared_from_this; - using StorageType = typename std::aligned_storage::type; - - public: - //! Saves the state of some type inheriting from enable_shared_from_this - /*! @param ptr The raw pointer held by the shared_ptr */ - inline EnableSharedStateHelper( T * ptr ) : - itsPtr( static_cast( ptr ) ), - itsState(), - itsRestored( false ) - { - std::memcpy( &itsState, itsPtr, sizeof(ParentType) ); - } - - //! Restores the state of the held pointer (can only be done once) - inline void restore() - { - if( !itsRestored ) - { - // void * cast needed when type has no trivial copy-assignment - std::memcpy( static_cast(itsPtr), &itsState, sizeof(ParentType) ); - itsRestored = true; - } - } - - //! Restores the state of the held pointer if not done previously - inline ~EnableSharedStateHelper() - { - restore(); - } - - private: - ParentType * itsPtr; - StorageType itsState; - bool itsRestored; - }; // end EnableSharedStateHelper - - //! Performs loading and construction for a shared pointer that is derived from - //! std::enable_shared_from_this - /*! @param ar The archive - @param ptr Raw pointer held by the shared_ptr - @internal */ - template inline - void loadAndConstructSharedPtr( Archive & ar, T * ptr, std::true_type /* has_shared_from_this */ ) - { - memory_detail::EnableSharedStateHelper state( ptr ); - memory_detail::LoadAndConstructLoadWrapper loadWrapper( ptr, [&](){ state.restore(); } ); - - // let the user perform their initialization, shared state will be restored as soon as construct() - // is called - ar( CEREAL_NVP_("data", loadWrapper) ); - } - - //! Performs loading and construction for a shared pointer that is NOT derived from - //! std::enable_shared_from_this - /*! This is the typical case, where we simply pass the load wrapper to the - archive. - - @param ar The archive - @param ptr Raw pointer held by the shared_ptr - @internal */ - template inline - void loadAndConstructSharedPtr( Archive & ar, T * ptr, std::false_type /* has_shared_from_this */ ) - { - memory_detail::LoadAndConstructLoadWrapper loadWrapper( ptr ); - ar( CEREAL_NVP_("data", loadWrapper) ); - } - } // end namespace memory_detail - - //! Saving std::shared_ptr for non polymorphic types - template inline - typename std::enable_if::value, void>::type - CEREAL_SAVE_FUNCTION_NAME( Archive & ar, std::shared_ptr const & ptr ) - { - ar( CEREAL_NVP_("ptr_wrapper", memory_detail::make_ptr_wrapper( ptr )) ); - } - - //! Loading std::shared_ptr, case when no user load and construct for non polymorphic types - template inline - typename std::enable_if::value, void>::type - CEREAL_LOAD_FUNCTION_NAME( Archive & ar, std::shared_ptr & ptr ) - { - ar( CEREAL_NVP_("ptr_wrapper", memory_detail::make_ptr_wrapper( ptr )) ); - } - - //! Saving std::weak_ptr for non polymorphic types - template inline - typename std::enable_if::value, void>::type - CEREAL_SAVE_FUNCTION_NAME( Archive & ar, std::weak_ptr const & ptr ) - { - auto const sptr = ptr.lock(); - ar( CEREAL_NVP_("ptr_wrapper", memory_detail::make_ptr_wrapper( sptr )) ); - } - - //! Loading std::weak_ptr for non polymorphic types - template inline - typename std::enable_if::value, void>::type - CEREAL_LOAD_FUNCTION_NAME( Archive & ar, std::weak_ptr & ptr ) - { - std::shared_ptr sptr; - ar( CEREAL_NVP_("ptr_wrapper", memory_detail::make_ptr_wrapper( sptr )) ); - ptr = sptr; - } - - //! Saving std::unique_ptr for non polymorphic types - template inline - typename std::enable_if::value, void>::type - CEREAL_SAVE_FUNCTION_NAME( Archive & ar, std::unique_ptr const & ptr ) - { - ar( CEREAL_NVP_("ptr_wrapper", memory_detail::make_ptr_wrapper( ptr )) ); - } - - //! Loading std::unique_ptr, case when user provides load_and_construct for non polymorphic types - template inline - typename std::enable_if::value, void>::type - CEREAL_LOAD_FUNCTION_NAME( Archive & ar, std::unique_ptr & ptr ) - { - ar( CEREAL_NVP_("ptr_wrapper", memory_detail::make_ptr_wrapper( ptr )) ); - } - - // ###################################################################### - // Pointer wrapper implementations follow below - - //! Saving std::shared_ptr (wrapper implementation) - /*! @internal */ - template inline - void CEREAL_SAVE_FUNCTION_NAME( Archive & ar, memory_detail::PtrWrapper const &> const & wrapper ) - { - auto & ptr = wrapper.ptr; - - uint32_t id = ar.registerSharedPointer( ptr.get() ); - ar( CEREAL_NVP_("id", id) ); - - if( id & detail::msb_32bit ) - { - ar( CEREAL_NVP_("data", *ptr) ); - } - } - - //! Loading std::shared_ptr, case when user load and construct (wrapper implementation) - /*! @internal */ - template inline - typename std::enable_if::value, void>::type - CEREAL_LOAD_FUNCTION_NAME( Archive & ar, memory_detail::PtrWrapper &> & wrapper ) - { - uint32_t id; - - ar( CEREAL_NVP_("id", id) ); - - if( id & detail::msb_32bit ) - { - // Storage type for the pointer - since we can't default construct this type, - // we'll allocate it using std::aligned_storage and use a custom deleter - using ST = typename std::aligned_storage::type; - - // Valid flag - set to true once construction finishes - // This prevents us from calling the destructor on - // uninitialized data. - auto valid = std::make_shared( false ); - - // Allocate our storage, which we will treat as - // uninitialized until initialized with placement new - using NonConstT = typename std::remove_const::type; - std::shared_ptr ptr(reinterpret_cast(new ST()), - [=]( NonConstT * t ) - { - if( *valid ) - t->~T(); - - delete reinterpret_cast( t ); - } ); - - // Register the pointer - ar.registerSharedPointer( id, ptr ); - - // Perform the actual loading and allocation - memory_detail::loadAndConstructSharedPtr( ar, ptr.get(), typename ::cereal::traits::has_shared_from_this::type() ); - - // Mark pointer as valid (initialized) - *valid = true; - wrapper.ptr = std::move(ptr); - } - else - wrapper.ptr = std::static_pointer_cast(ar.getSharedPointer(id)); - } - - //! Loading std::shared_ptr, case when no user load and construct (wrapper implementation) - /*! @internal */ - template inline - typename std::enable_if::value, void>::type - CEREAL_LOAD_FUNCTION_NAME( Archive & ar, memory_detail::PtrWrapper &> & wrapper ) - { - uint32_t id; - - ar( CEREAL_NVP_("id", id) ); - - if( id & detail::msb_32bit ) - { - using NonConstT = typename std::remove_const::type; - std::shared_ptr ptr( detail::Construct::load_andor_construct() ); - ar.registerSharedPointer( id, ptr ); - ar( CEREAL_NVP_("data", *ptr) ); - wrapper.ptr = std::move(ptr); - } - else - wrapper.ptr = std::static_pointer_cast(ar.getSharedPointer(id)); - } - - //! Saving std::unique_ptr (wrapper implementation) - /*! @internal */ - template inline - void CEREAL_SAVE_FUNCTION_NAME( Archive & ar, memory_detail::PtrWrapper const &> const & wrapper ) - { - auto & ptr = wrapper.ptr; - - // unique_ptr get one byte of metadata which signifies whether they were a nullptr - // 0 == nullptr - // 1 == not null - - if( !ptr ) - ar( CEREAL_NVP_("valid", uint8_t(0)) ); - else - { - ar( CEREAL_NVP_("valid", uint8_t(1)) ); - ar( CEREAL_NVP_("data", *ptr) ); - } - } - - //! Loading std::unique_ptr, case when user provides load_and_construct (wrapper implementation) - /*! @internal */ - template inline - typename std::enable_if::value, void>::type - CEREAL_LOAD_FUNCTION_NAME( Archive & ar, memory_detail::PtrWrapper &> & wrapper ) - { - uint8_t isValid; - ar( CEREAL_NVP_("valid", isValid) ); - - auto & ptr = wrapper.ptr; - - if( isValid ) - { - using NonConstT = typename std::remove_const::type; - // Storage type for the pointer - since we can't default construct this type, - // we'll allocate it using std::aligned_storage - using ST = typename std::aligned_storage::type; - - // Allocate storage - note the ST type so that deleter is correct if - // an exception is thrown before we are initialized - std::unique_ptr stPtr( new ST() ); - - // Use wrapper to enter into "data" nvp of ptr_wrapper - memory_detail::LoadAndConstructLoadWrapper loadWrapper( reinterpret_cast( stPtr.get() ) ); - - // Initialize storage - ar( CEREAL_NVP_("data", loadWrapper) ); - - // Transfer ownership to correct unique_ptr type - ptr.reset( reinterpret_cast( stPtr.release() ) ); - } - else - ptr.reset( nullptr ); - } - - //! Loading std::unique_ptr, case when no load_and_construct (wrapper implementation) - /*! @internal */ - template inline - typename std::enable_if::value, void>::type - CEREAL_LOAD_FUNCTION_NAME( Archive & ar, memory_detail::PtrWrapper &> & wrapper ) - { - uint8_t isValid; - ar( CEREAL_NVP_("valid", isValid) ); - - if( isValid ) - { - using NonConstT = typename std::remove_const::type; - std::unique_ptr ptr( detail::Construct::load_andor_construct() ); - ar( CEREAL_NVP_( "data", *ptr ) ); - wrapper.ptr = std::move(ptr); - } - else - { - wrapper.ptr.reset( nullptr ); - } - } -} // namespace cereal - -// automatically include polymorphic support -#include "cereal/types/polymorphic.hpp" - -#endif // CEREAL_TYPES_SHARED_PTR_HPP_ diff --git a/lib/cereal-1.3.0/include/cereal/types/optional.hpp b/lib/cereal-1.3.0/include/cereal/types/optional.hpp deleted file mode 100644 index 3b2444654..000000000 --- a/lib/cereal-1.3.0/include/cereal/types/optional.hpp +++ /dev/null @@ -1,66 +0,0 @@ -/*! \file optional.hpp - \brief Support for std::optional - \ingroup STLSupport */ -/* - Copyright (c) 2017, Juan Pedro Bolivar Puente - All rights reserved. - - Redistribution and use in source and binary forms, with or without - modification, are permitted provided that the following conditions are met: - * Redistributions of source code must retain the above copyright - notice, this list of conditions and the following disclaimer. - * Redistributions in binary form must reproduce the above copyright - notice, this list of conditions and the following disclaimer in the - documentation and/or other materials provided with the distribution. - * Neither the name of cereal nor the - names of its contributors may be used to endorse or promote products - derived from this software without specific prior written permission. - - THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND - ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED - WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE - DISCLAIMED. IN NO EVENT SHALL RANDOLPH VOORHIES OR SHANE GRANT BE LIABLE FOR ANY - DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES - (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; - LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND - ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT - (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS - SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. -*/ -#ifndef CEREAL_TYPES_STD_OPTIONAL_ -#define CEREAL_TYPES_STD_OPTIONAL_ - -#include "cereal/cereal.hpp" -#include - -namespace cereal { - //! Saving for std::optional - template inline - void CEREAL_SAVE_FUNCTION_NAME(Archive& ar, const std::optional& optional) - { - if(!optional) { - ar(CEREAL_NVP_("nullopt", true)); - } else { - ar(CEREAL_NVP_("nullopt", false), - CEREAL_NVP_("data", *optional)); - } - } - - //! Loading for std::optional - template inline - void CEREAL_LOAD_FUNCTION_NAME(Archive& ar, std::optional& optional) - { - bool nullopt; - ar(CEREAL_NVP_("nullopt", nullopt)); - - if (nullopt) { - optional = std::nullopt; - } else { - T value; - ar(CEREAL_NVP_("data", value)); - optional = std::move(value); - } - } -} // namespace cereal - -#endif // CEREAL_TYPES_STD_OPTIONAL_ diff --git a/lib/cereal-1.3.0/include/cereal/types/polymorphic.hpp b/lib/cereal-1.3.0/include/cereal/types/polymorphic.hpp deleted file mode 100644 index f3db78f6c..000000000 --- a/lib/cereal-1.3.0/include/cereal/types/polymorphic.hpp +++ /dev/null @@ -1,483 +0,0 @@ -/*! \file polymorphic.hpp - \brief Support for pointers to polymorphic base classes - \ingroup OtherTypes */ -/* - Copyright (c) 2014, Randolph Voorhies, Shane Grant - All rights reserved. - - Redistribution and use in source and binary forms, with or without - modification, are permitted provided that the following conditions are met: - * Redistributions of source code must retain the above copyright - notice, this list of conditions and the following disclaimer. - * Redistributions in binary form must reproduce the above copyright - notice, this list of conditions and the following disclaimer in the - documentation and/or other materials provided with the distribution. - * Neither the name of cereal nor the - names of its contributors may be used to endorse or promote products - derived from this software without specific prior written permission. - - THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND - ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED - WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE - DISCLAIMED. IN NO EVENT SHALL RANDOLPH VOORHIES OR SHANE GRANT BE LIABLE FOR ANY - DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES - (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; - LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND - ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT - (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS - SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. -*/ -#ifndef CEREAL_TYPES_POLYMORPHIC_HPP_ -#define CEREAL_TYPES_POLYMORPHIC_HPP_ - -#include "cereal/cereal.hpp" -#include "cereal/types/memory.hpp" - -#include "cereal/details/util.hpp" -#include "cereal/details/helpers.hpp" -#include "cereal/details/traits.hpp" -#include "cereal/details/polymorphic_impl.hpp" - -#ifdef _MSC_VER -#define CEREAL_STATIC_CONSTEXPR static -#else -#define CEREAL_STATIC_CONSTEXPR static constexpr -#endif - -//! Registers a derived polymorphic type with cereal -/*! Polymorphic types must be registered before smart - pointers to them can be serialized. Note that base - classes do not need to be registered. - - Registering a type lets cereal know how to properly - serialize it when a smart pointer to a base object is - used in conjunction with a derived class. - - This assumes that all relevant archives have also - previously been registered. Registration for archives - is usually done in the header file in which they are - defined. This means that type registration needs to - happen after specific archives to be used are included. - - It is recommended that type registration be done in - the header file in which the type is declared. - - Registration can also be placed in a source file, - but this may require the use of the - CEREAL_REGISTER_DYNAMIC_INIT macro (see below). - - Registration may be called repeatedly for the same - type in different translation units to add support - for additional archives if they are not initially - available (included and registered). - - When building serialization support as a DLL on - Windows, registration must happen in the header file. - On Linux and Mac things should still work properly - if placed in a source file, but see the above comments - on registering in source files. - - Polymorphic support in cereal requires RTTI to be - enabled */ -#define CEREAL_REGISTER_TYPE(...) \ - namespace cereal { \ - namespace detail { \ - template <> \ - struct binding_name<__VA_ARGS__> \ - { \ - CEREAL_STATIC_CONSTEXPR char const * name() { return #__VA_ARGS__; } \ - }; \ - } } /* end namespaces */ \ - CEREAL_BIND_TO_ARCHIVES(__VA_ARGS__) - -//! Registers a polymorphic type with cereal, giving it a -//! user defined name -/*! In some cases the default name used with - CEREAL_REGISTER_TYPE (the name of the type) may not be - suitable. This macro allows any name to be associated - with the type. The name should be unique */ -#define CEREAL_REGISTER_TYPE_WITH_NAME(T, Name) \ - namespace cereal { \ - namespace detail { \ - template <> \ - struct binding_name \ - { CEREAL_STATIC_CONSTEXPR char const * name() { return Name; } }; \ - } } /* end namespaces */ \ - CEREAL_BIND_TO_ARCHIVES(T) - -//! Registers the base-derived relationship for a polymorphic type -/*! When polymorphic serialization occurs, cereal needs to know how to - properly cast between derived and base types for the polymorphic - type. Normally this happens automatically whenever cereal::base_class - or cereal::virtual_base_class are used to serialize a base class. In - cases where neither of these is ever called but a base class still - exists, this explicit registration is required. - - The Derived class should be the most derived type that will be serialized, - and the Base type any possible base that has not been covered under a base - class serialization that will be used to store a Derived pointer. - - Placement of this is the same as for CEREAL_REGISTER_TYPE. */ -#define CEREAL_REGISTER_POLYMORPHIC_RELATION(Base, Derived) \ - namespace cereal { \ - namespace detail { \ - template <> \ - struct PolymorphicRelation \ - { static void bind() { RegisterPolymorphicCaster::bind(); } }; \ - } } /* end namespaces */ - -//! Adds a way to force initialization of a translation unit containing -//! calls to CEREAL_REGISTER_TYPE -/*! In C++, dynamic initialization of non-local variables of a translation - unit may be deferred until "the first odr-use of any function or variable - defined in the same translation unit as the variable to be initialized." - - Informally, odr-use means that your program takes the address of or binds - a reference directly to an object, which must have a definition. - - Since polymorphic type support in cereal relies on the dynamic - initialization of certain global objects happening before - serialization is performed, it is important to ensure that something - from files that call CEREAL_REGISTER_TYPE is odr-used before serialization - occurs, otherwise the registration will never take place. This may often - be the case when serialization is built as a shared library external from - your main program. - - This macro, with any name of your choosing, should be placed into the - source file that contains calls to CEREAL_REGISTER_TYPE. - - Its counterpart, CEREAL_FORCE_DYNAMIC_INIT, should be placed in its - associated header file such that it is included in the translation units - (source files) in which you want the registration to appear. - - @relates CEREAL_FORCE_DYNAMIC_INIT - */ -#define CEREAL_REGISTER_DYNAMIC_INIT(LibName) \ - namespace cereal { \ - namespace detail { \ - void CEREAL_DLL_EXPORT dynamic_init_dummy_##LibName() {} \ - } } /* end namespaces */ - -//! Forces dynamic initialization of polymorphic support in a -//! previously registered source file -/*! @sa CEREAL_REGISTER_DYNAMIC_INIT - - See CEREAL_REGISTER_DYNAMIC_INIT for detailed explanation - of how this macro should be used. The name used should - match that for CEREAL_REGISTER_DYNAMIC_INIT. */ -#define CEREAL_FORCE_DYNAMIC_INIT(LibName) \ - namespace cereal { \ - namespace detail { \ - void CEREAL_DLL_EXPORT dynamic_init_dummy_##LibName(); \ - } /* end detail */ \ - } /* end cereal */ \ - namespace { \ - struct dynamic_init_##LibName { \ - dynamic_init_##LibName() { \ - ::cereal::detail::dynamic_init_dummy_##LibName(); \ - } \ - } dynamic_init_instance_##LibName; \ - } /* end anonymous namespace */ - -namespace cereal -{ - namespace polymorphic_detail - { - //! Error message used for unregistered polymorphic types - /*! @internal */ - #define UNREGISTERED_POLYMORPHIC_EXCEPTION(LoadSave, Name) \ - throw cereal::Exception("Trying to " #LoadSave " an unregistered polymorphic type (" + Name + ").\n" \ - "Make sure your type is registered with CEREAL_REGISTER_TYPE and that the archive " \ - "you are using was included (and registered with CEREAL_REGISTER_ARCHIVE) prior to calling CEREAL_REGISTER_TYPE.\n" \ - "If your type is already registered and you still see this error, you may need to use CEREAL_REGISTER_DYNAMIC_INIT."); - - //! Get an input binding from the given archive by deserializing the type meta data - /*! @internal */ - template inline - typename ::cereal::detail::InputBindingMap::Serializers getInputBinding(Archive & ar, std::uint32_t const nameid) - { - // If the nameid is zero, we serialized a null pointer - if(nameid == 0) - { - typename ::cereal::detail::InputBindingMap::Serializers emptySerializers; - emptySerializers.shared_ptr = [](void*, std::shared_ptr & ptr, std::type_info const &) { ptr.reset(); }; - emptySerializers.unique_ptr = [](void*, std::unique_ptr> & ptr, std::type_info const &) { ptr.reset( nullptr ); }; - return emptySerializers; - } - - std::string name; - if(nameid & detail::msb_32bit) - { - ar( CEREAL_NVP_("polymorphic_name", name) ); - ar.registerPolymorphicName(nameid, name); - } - else - name = ar.getPolymorphicName(nameid); - - auto const & bindingMap = detail::StaticObject>::getInstance().map; - - auto binding = bindingMap.find(name); - if(binding == bindingMap.end()) - UNREGISTERED_POLYMORPHIC_EXCEPTION(load, name) - return binding->second; - } - - //! Serialize a shared_ptr if the 2nd msb in the nameid is set, and if we can actually construct the pointee - /*! This check lets us try and skip doing polymorphic machinery if we can get away with - using the derived class serialize function - - Note that on MSVC 2013 preview, is_default_constructible returns true for abstract classes with - default constructors, but on clang/gcc this will return false. So we also need to check for that here. - @internal */ - template inline - typename std::enable_if<(traits::is_default_constructible::value - || traits::has_load_and_construct::value) - && !std::is_abstract::value, bool>::type - serialize_wrapper(Archive & ar, std::shared_ptr & ptr, std::uint32_t const nameid) - { - if(nameid & detail::msb2_32bit) - { - ar( CEREAL_NVP_("ptr_wrapper", memory_detail::make_ptr_wrapper(ptr)) ); - return true; - } - return false; - } - - //! Serialize a unique_ptr if the 2nd msb in the nameid is set, and if we can actually construct the pointee - /*! This check lets us try and skip doing polymorphic machinery if we can get away with - using the derived class serialize function - @internal */ - template inline - typename std::enable_if<(traits::is_default_constructible::value - || traits::has_load_and_construct::value) - && !std::is_abstract::value, bool>::type - serialize_wrapper(Archive & ar, std::unique_ptr & ptr, std::uint32_t const nameid) - { - if(nameid & detail::msb2_32bit) - { - ar( CEREAL_NVP_("ptr_wrapper", memory_detail::make_ptr_wrapper(ptr)) ); - return true; - } - return false; - } - - //! Serialize a shared_ptr if the 2nd msb in the nameid is set, and if we can actually construct the pointee - /*! This case is for when we can't actually construct the shared pointer. Normally this would be caught - as the pointer itself is serialized, but since this is a polymorphic pointer, if we tried to serialize - the pointer we'd end up back here recursively. So we have to catch the error here as well, if - this was a polymorphic type serialized by its proper pointer type - @internal */ - template inline - typename std::enable_if<(!traits::is_default_constructible::value - && !traits::has_load_and_construct::value) - || std::is_abstract::value, bool>::type - serialize_wrapper(Archive &, std::shared_ptr &, std::uint32_t const nameid) - { - if(nameid & detail::msb2_32bit) - throw cereal::Exception("Cannot load a polymorphic type that is not default constructable and does not have a load_and_construct function"); - return false; - } - - //! Serialize a unique_ptr if the 2nd msb in the nameid is set, and if we can actually construct the pointee - /*! This case is for when we can't actually construct the unique pointer. Normally this would be caught - as the pointer itself is serialized, but since this is a polymorphic pointer, if we tried to serialize - the pointer we'd end up back here recursively. So we have to catch the error here as well, if - this was a polymorphic type serialized by its proper pointer type - @internal */ - template inline - typename std::enable_if<(!traits::is_default_constructible::value - && !traits::has_load_and_construct::value) - || std::is_abstract::value, bool>::type - serialize_wrapper(Archive &, std::unique_ptr &, std::uint32_t const nameid) - { - if(nameid & detail::msb2_32bit) - throw cereal::Exception("Cannot load a polymorphic type that is not default constructable and does not have a load_and_construct function"); - return false; - } - } // polymorphic_detail - - // ###################################################################### - // Pointer serialization for polymorphic types - - //! Saving std::shared_ptr for polymorphic types, abstract - template inline - typename std::enable_if::value && std::is_abstract::value, void>::type - CEREAL_SAVE_FUNCTION_NAME( Archive & ar, std::shared_ptr const & ptr ) - { - if(!ptr) - { - // same behavior as nullptr in memory implementation - ar( CEREAL_NVP_("polymorphic_id", std::uint32_t(0)) ); - return; - } - - std::type_info const & ptrinfo = typeid(*ptr.get()); - static std::type_info const & tinfo = typeid(T); - // ptrinfo can never be equal to T info since we can't have an instance - // of an abstract object - // this implies we need to do the lookup - - auto const & bindingMap = detail::StaticObject>::getInstance().map; - - auto binding = bindingMap.find(std::type_index(ptrinfo)); - if(binding == bindingMap.end()) - UNREGISTERED_POLYMORPHIC_EXCEPTION(save, cereal::util::demangle(ptrinfo.name())) - - binding->second.shared_ptr(&ar, ptr.get(), tinfo); - } - - //! Saving std::shared_ptr for polymorphic types, not abstract - template inline - typename std::enable_if::value && !std::is_abstract::value, void>::type - CEREAL_SAVE_FUNCTION_NAME( Archive & ar, std::shared_ptr const & ptr ) - { - if(!ptr) - { - // same behavior as nullptr in memory implementation - ar( CEREAL_NVP_("polymorphic_id", std::uint32_t(0)) ); - return; - } - - std::type_info const & ptrinfo = typeid(*ptr.get()); - static std::type_info const & tinfo = typeid(T); - - if(ptrinfo == tinfo) - { - // The 2nd msb signals that the following pointer does not need to be - // cast with our polymorphic machinery - ar( CEREAL_NVP_("polymorphic_id", detail::msb2_32bit) ); - - ar( CEREAL_NVP_("ptr_wrapper", memory_detail::make_ptr_wrapper(ptr)) ); - - return; - } - - auto const & bindingMap = detail::StaticObject>::getInstance().map; - - auto binding = bindingMap.find(std::type_index(ptrinfo)); - if(binding == bindingMap.end()) - UNREGISTERED_POLYMORPHIC_EXCEPTION(save, cereal::util::demangle(ptrinfo.name())) - - binding->second.shared_ptr(&ar, ptr.get(), tinfo); - } - - //! Loading std::shared_ptr for polymorphic types - template inline - typename std::enable_if::value, void>::type - CEREAL_LOAD_FUNCTION_NAME( Archive & ar, std::shared_ptr & ptr ) - { - std::uint32_t nameid; - ar( CEREAL_NVP_("polymorphic_id", nameid) ); - - // Check to see if we can skip all of this polymorphism business - if(polymorphic_detail::serialize_wrapper(ar, ptr, nameid)) - return; - - auto binding = polymorphic_detail::getInputBinding(ar, nameid); - std::shared_ptr result; - binding.shared_ptr(&ar, result, typeid(T)); - ptr = std::static_pointer_cast(result); - } - - //! Saving std::weak_ptr for polymorphic types - template inline - typename std::enable_if::value, void>::type - CEREAL_SAVE_FUNCTION_NAME( Archive & ar, std::weak_ptr const & ptr ) - { - auto const sptr = ptr.lock(); - ar( CEREAL_NVP_("locked_ptr", sptr) ); - } - - //! Loading std::weak_ptr for polymorphic types - template inline - typename std::enable_if::value, void>::type - CEREAL_LOAD_FUNCTION_NAME( Archive & ar, std::weak_ptr & ptr ) - { - std::shared_ptr sptr; - ar( CEREAL_NVP_("locked_ptr", sptr) ); - ptr = sptr; - } - - //! Saving std::unique_ptr for polymorphic types that are abstract - template inline - typename std::enable_if::value && std::is_abstract::value, void>::type - CEREAL_SAVE_FUNCTION_NAME( Archive & ar, std::unique_ptr const & ptr ) - { - if(!ptr) - { - // same behavior as nullptr in memory implementation - ar( CEREAL_NVP_("polymorphic_id", std::uint32_t(0)) ); - return; - } - - std::type_info const & ptrinfo = typeid(*ptr.get()); - static std::type_info const & tinfo = typeid(T); - // ptrinfo can never be equal to T info since we can't have an instance - // of an abstract object - // this implies we need to do the lookup - - auto const & bindingMap = detail::StaticObject>::getInstance().map; - - auto binding = bindingMap.find(std::type_index(ptrinfo)); - if(binding == bindingMap.end()) - UNREGISTERED_POLYMORPHIC_EXCEPTION(save, cereal::util::demangle(ptrinfo.name())) - - binding->second.unique_ptr(&ar, ptr.get(), tinfo); - } - - //! Saving std::unique_ptr for polymorphic types, not abstract - template inline - typename std::enable_if::value && !std::is_abstract::value, void>::type - CEREAL_SAVE_FUNCTION_NAME( Archive & ar, std::unique_ptr const & ptr ) - { - if(!ptr) - { - // same behavior as nullptr in memory implementation - ar( CEREAL_NVP_("polymorphic_id", std::uint32_t(0)) ); - return; - } - - std::type_info const & ptrinfo = typeid(*ptr.get()); - static std::type_info const & tinfo = typeid(T); - - if(ptrinfo == tinfo) - { - // The 2nd msb signals that the following pointer does not need to be - // cast with our polymorphic machinery - ar( CEREAL_NVP_("polymorphic_id", detail::msb2_32bit) ); - - ar( CEREAL_NVP_("ptr_wrapper", memory_detail::make_ptr_wrapper(ptr)) ); - - return; - } - - auto const & bindingMap = detail::StaticObject>::getInstance().map; - - auto binding = bindingMap.find(std::type_index(ptrinfo)); - if(binding == bindingMap.end()) - UNREGISTERED_POLYMORPHIC_EXCEPTION(save, cereal::util::demangle(ptrinfo.name())) - - binding->second.unique_ptr(&ar, ptr.get(), tinfo); - } - - //! Loading std::unique_ptr, case when user provides load_and_construct for polymorphic types - template inline - typename std::enable_if::value, void>::type - CEREAL_LOAD_FUNCTION_NAME( Archive & ar, std::unique_ptr & ptr ) - { - std::uint32_t nameid; - ar( CEREAL_NVP_("polymorphic_id", nameid) ); - - // Check to see if we can skip all of this polymorphism business - if(polymorphic_detail::serialize_wrapper(ar, ptr, nameid)) - return; - - auto binding = polymorphic_detail::getInputBinding(ar, nameid); - std::unique_ptr> result; - binding.unique_ptr(&ar, result, typeid(T)); - ptr.reset(static_cast(result.release())); - } - - #undef UNREGISTERED_POLYMORPHIC_EXCEPTION -} // namespace cereal -#endif // CEREAL_TYPES_POLYMORPHIC_HPP_ diff --git a/lib/cereal-1.3.0/include/cereal/types/queue.hpp b/lib/cereal-1.3.0/include/cereal/types/queue.hpp deleted file mode 100644 index 52d26a2f0..000000000 --- a/lib/cereal-1.3.0/include/cereal/types/queue.hpp +++ /dev/null @@ -1,132 +0,0 @@ -/*! \file queue.hpp - \brief Support for types found in \ - \ingroup STLSupport */ -/* - Copyright (c) 2014, Randolph Voorhies, Shane Grant - All rights reserved. - - Redistribution and use in source and binary forms, with or without - modification, are permitted provided that the following conditions are met: - * Redistributions of source code must retain the above copyright - notice, this list of conditions and the following disclaimer. - * Redistributions in binary form must reproduce the above copyright - notice, this list of conditions and the following disclaimer in the - documentation and/or other materials provided with the distribution. - * Neither the name of cereal nor the - names of its contributors may be used to endorse or promote products - derived from this software without specific prior written permission. - - THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND - ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED - WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE - DISCLAIMED. IN NO EVENT SHALL RANDOLPH VOORHIES OR SHANE GRANT BE LIABLE FOR ANY - DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES - (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; - LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND - ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT - (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS - SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. -*/ -#ifndef CEREAL_TYPES_QUEUE_HPP_ -#define CEREAL_TYPES_QUEUE_HPP_ - -#include "cereal/details/helpers.hpp" -#include - -// The default container for queue is deque, so let's include that too -#include "cereal/types/deque.hpp" -// The default comparator for queue is less -#include "cereal/types/functional.hpp" - -namespace cereal -{ - namespace queue_detail - { - //! Allows access to the protected container in queue - /*! @internal */ - template inline - C const & container( std::queue const & queue ) - { - struct H : public std::queue - { - static C const & get( std::queue const & q ) - { - return q.*(&H::c); - } - }; - - return H::get( queue ); - } - - //! Allows access to the protected container in priority queue - /*! @internal */ - template inline - C const & container( std::priority_queue const & priority_queue ) - { - struct H : public std::priority_queue - { - static C const & get( std::priority_queue const & pq ) - { - return pq.*(&H::c); - } - }; - - return H::get( priority_queue ); - } - - //! Allows access to the protected comparator in priority queue - /*! @internal */ - template inline - Comp const & comparator( std::priority_queue const & priority_queue ) - { - struct H : public std::priority_queue - { - static Comp const & get( std::priority_queue const & pq ) - { - return pq.*(&H::comp); - } - }; - - return H::get( priority_queue ); - } - } - - //! Saving for std::queue - template inline - void CEREAL_SAVE_FUNCTION_NAME( Archive & ar, std::queue const & queue ) - { - ar( CEREAL_NVP_("container", queue_detail::container( queue )) ); - } - - //! Loading for std::queue - template inline - void CEREAL_LOAD_FUNCTION_NAME( Archive & ar, std::queue & queue ) - { - C container; - ar( CEREAL_NVP_("container", container) ); - queue = std::queue( std::move( container ) ); - } - - //! Saving for std::priority_queue - template inline - void CEREAL_SAVE_FUNCTION_NAME( Archive & ar, std::priority_queue const & priority_queue ) - { - ar( CEREAL_NVP_("comparator", queue_detail::comparator( priority_queue )) ); - ar( CEREAL_NVP_("container", queue_detail::container( priority_queue )) ); - } - - //! Loading for std::priority_queue - template inline - void CEREAL_LOAD_FUNCTION_NAME( Archive & ar, std::priority_queue & priority_queue ) - { - Comp comparator; - ar( CEREAL_NVP_("comparator", comparator) ); - - C container; - ar( CEREAL_NVP_("container", container) ); - - priority_queue = std::priority_queue( comparator, std::move( container ) ); - } -} // namespace cereal - -#endif // CEREAL_TYPES_QUEUE_HPP_ diff --git a/lib/cereal-1.3.0/include/cereal/types/set.hpp b/lib/cereal-1.3.0/include/cereal/types/set.hpp deleted file mode 100644 index 149a5b45a..000000000 --- a/lib/cereal-1.3.0/include/cereal/types/set.hpp +++ /dev/null @@ -1,103 +0,0 @@ -/*! \file set.hpp - \brief Support for types found in \ - \ingroup STLSupport */ -/* - Copyright (c) 2014, Randolph Voorhies, Shane Grant - All rights reserved. - - Redistribution and use in source and binary forms, with or without - modification, are permitted provided that the following conditions are met: - * Redistributions of source code must retain the above copyright - notice, this list of conditions and the following disclaimer. - * Redistributions in binary form must reproduce the above copyright - notice, this list of conditions and the following disclaimer in the - documentation and/or other materials provided with the distribution. - * Neither the name of cereal nor the - names of its contributors may be used to endorse or promote products - derived from this software without specific prior written permission. - - THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND - ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED - WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE - DISCLAIMED. IN NO EVENT SHALL RANDOLPH VOORHIES OR SHANE GRANT BE LIABLE FOR ANY - DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES - (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; - LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND - ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT - (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS - SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. -*/ -#ifndef CEREAL_TYPES_SET_HPP_ -#define CEREAL_TYPES_SET_HPP_ - -#include "cereal/cereal.hpp" -#include - -namespace cereal -{ - namespace set_detail - { - //! @internal - template inline - void save( Archive & ar, SetT const & set ) - { - ar( make_size_tag( static_cast(set.size()) ) ); - - for( const auto & i : set ) - ar( i ); - } - - //! @internal - template inline - void load( Archive & ar, SetT & set ) - { - size_type size; - ar( make_size_tag( size ) ); - - set.clear(); - - auto hint = set.begin(); - for( size_type i = 0; i < size; ++i ) - { - typename SetT::key_type key; - - ar( key ); - #ifdef CEREAL_OLDER_GCC - hint = set.insert( hint, std::move( key ) ); - #else // NOT CEREAL_OLDER_GCC - hint = set.emplace_hint( hint, std::move( key ) ); - #endif // NOT CEREAL_OLDER_GCC - } - } - } - - //! Saving for std::set - template inline - void CEREAL_SAVE_FUNCTION_NAME( Archive & ar, std::set const & set ) - { - set_detail::save( ar, set ); - } - - //! Loading for std::set - template inline - void CEREAL_LOAD_FUNCTION_NAME( Archive & ar, std::set & set ) - { - set_detail::load( ar, set ); - } - - //! Saving for std::multiset - template inline - void CEREAL_SAVE_FUNCTION_NAME( Archive & ar, std::multiset const & multiset ) - { - set_detail::save( ar, multiset ); - } - - //! Loading for std::multiset - template inline - void CEREAL_LOAD_FUNCTION_NAME( Archive & ar, std::multiset & multiset ) - { - set_detail::load( ar, multiset ); - } -} // namespace cereal - -#endif // CEREAL_TYPES_SET_HPP_ diff --git a/lib/cereal-1.3.0/include/cereal/types/stack.hpp b/lib/cereal-1.3.0/include/cereal/types/stack.hpp deleted file mode 100644 index b69b66000..000000000 --- a/lib/cereal-1.3.0/include/cereal/types/stack.hpp +++ /dev/null @@ -1,76 +0,0 @@ -/*! \file stack.hpp - \brief Support for types found in \ - \ingroup STLSupport */ -/* - Copyright (c) 2014, Randolph Voorhies, Shane Grant - All rights reserved. - - Redistribution and use in source and binary forms, with or without - modification, are permitted provided that the following conditions are met: - * Redistributions of source code must retain the above copyright - notice, this list of conditions and the following disclaimer. - * Redistributions in binary form must reproduce the above copyright - notice, this list of conditions and the following disclaimer in the - documentation and/or other materials provided with the distribution. - * Neither the name of cereal nor the - names of its contributors may be used to endorse or promote products - derived from this software without specific prior written permission. - - THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND - ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED - WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE - DISCLAIMED. IN NO EVENT SHALL RANDOLPH VOORHIES OR SHANE GRANT BE LIABLE FOR ANY - DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES - (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; - LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND - ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT - (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS - SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. -*/ -#ifndef CEREAL_TYPES_STACK_HPP_ -#define CEREAL_TYPES_STACK_HPP_ - -#include "cereal/cereal.hpp" -#include - -// The default container for stack is deque, so let's include that too -#include "cereal/types/deque.hpp" - -namespace cereal -{ - namespace stack_detail - { - //! Allows access to the protected container in stack - template inline - C const & container( std::stack const & stack ) - { - struct H : public std::stack - { - static C const & get( std::stack const & s ) - { - return s.*(&H::c); - } - }; - - return H::get( stack ); - } - } - - //! Saving for std::stack - template inline - void CEREAL_SAVE_FUNCTION_NAME( Archive & ar, std::stack const & stack ) - { - ar( CEREAL_NVP_("container", stack_detail::container( stack )) ); - } - - //! Loading for std::stack - template inline - void CEREAL_LOAD_FUNCTION_NAME( Archive & ar, std::stack & stack ) - { - C container; - ar( CEREAL_NVP_("container", container) ); - stack = std::stack( std::move( container ) ); - } -} // namespace cereal - -#endif // CEREAL_TYPES_STACK_HPP_ diff --git a/lib/cereal-1.3.0/include/cereal/types/tuple.hpp b/lib/cereal-1.3.0/include/cereal/types/tuple.hpp deleted file mode 100644 index 23013cdbd..000000000 --- a/lib/cereal-1.3.0/include/cereal/types/tuple.hpp +++ /dev/null @@ -1,123 +0,0 @@ -/*! \file tuple.hpp - \brief Support for types found in \ - \ingroup STLSupport */ -/* - Copyright (c) 2014, Randolph Voorhies, Shane Grant - All rights reserved. - - Redistribution and use in source and binary forms, with or without - modification, are permitted provided that the following conditions are met: - * Redistributions of source code must retain the above copyright - notice, this list of conditions and the following disclaimer. - * Redistributions in binary form must reproduce the above copyright - notice, this list of conditions and the following disclaimer in the - documentation and/or other materials provided with the distribution. - * Neither the name of cereal nor the - names of its contributors may be used to endorse or promote products - derived from this software without specific prior written permission. - - THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND - ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED - WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE - DISCLAIMED. IN NO EVENT SHALL RANDOLPH VOORHIES OR SHANE GRANT BE LIABLE FOR ANY - DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES - (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; - LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND - ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT - (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS - SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. -*/ -#ifndef CEREAL_TYPES_TUPLE_HPP_ -#define CEREAL_TYPES_TUPLE_HPP_ - -#include "cereal/cereal.hpp" -#include - -namespace cereal -{ - namespace tuple_detail - { - //! Creates a c string from a sequence of characters - /*! The c string created will always be prefixed by "tuple_element" - Based on code from: http://stackoverflow/a/20973438/710791 - @internal */ - template - struct char_seq_to_c_str - { - static const int size = 14;// Size of array for the word: tuple_element - typedef const char (&arr_type)[sizeof...(Cs) + size]; - static const char str[sizeof...(Cs) + size]; - }; - - // the word tuple_element plus a number - //! @internal - template - const char char_seq_to_c_str::str[sizeof...(Cs) + size] = - {'t','u','p','l','e','_','e','l','e','m','e','n','t', Cs..., '\0'}; - - //! Converts a number into a sequence of characters - /*! @tparam Q The quotient of dividing the original number by 10 - @tparam R The remainder of dividing the original number by 10 - @tparam C The sequence built so far - @internal */ - template - struct to_string_impl - { - using type = typename to_string_impl(R+std::size_t{'0'}), C...>::type; - }; - - //! Base case with no quotient - /*! @internal */ - template - struct to_string_impl<0, R, C...> - { - using type = char_seq_to_c_str(R+std::size_t{'0'}), C...>; - }; - - //! Generates a c string for a given index of a tuple - /*! Example use: - @code{cpp} - tuple_element_name<3>::c_str();// returns "tuple_element3" - @endcode - @internal */ - template - struct tuple_element_name - { - using type = typename to_string_impl::type; - static const typename type::arr_type c_str(){ return type::str; } - }; - - // unwinds a tuple to save it - //! @internal - template - struct serialize - { - template inline - static void apply( Archive & ar, std::tuple & tuple ) - { - serialize::template apply( ar, tuple ); - ar( CEREAL_NVP_(tuple_element_name::c_str(), - std::get( tuple )) ); - } - }; - - // Zero height specialization - nothing to do here - //! @internal - template <> - struct serialize<0> - { - template inline - static void apply( Archive &, std::tuple & ) - { } - }; - } - - //! Serializing for std::tuple - template inline - void CEREAL_SERIALIZE_FUNCTION_NAME( Archive & ar, std::tuple & tuple ) - { - tuple_detail::serialize>::value>::template apply( ar, tuple ); - } -} // namespace cereal - -#endif // CEREAL_TYPES_TUPLE_HPP_ diff --git a/lib/cereal-1.3.0/include/cereal/types/unordered_map.hpp b/lib/cereal-1.3.0/include/cereal/types/unordered_map.hpp deleted file mode 100644 index 3b0f80ba4..000000000 --- a/lib/cereal-1.3.0/include/cereal/types/unordered_map.hpp +++ /dev/null @@ -1,36 +0,0 @@ -/*! \file unordered_map.hpp - \brief Support for types found in \ - \ingroup STLSupport */ -/* - Copyright (c) 2014, Randolph Voorhies, Shane Grant - All rights reserved. - - Redistribution and use in source and binary forms, with or without - modification, are permitted provided that the following conditions are met: - * Redistributions of source code must retain the above copyright - notice, this list of conditions and the following disclaimer. - * Redistributions in binary form must reproduce the above copyright - notice, this list of conditions and the following disclaimer in the - documentation and/or other materials provided with the distribution. - * Neither the name of cereal nor the - names of its contributors may be used to endorse or promote products - derived from this software without specific prior written permission. - - THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND - ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED - WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE - DISCLAIMED. IN NO EVENT SHALL RANDOLPH VOORHIES OR SHANE GRANT BE LIABLE FOR ANY - DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES - (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; - LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND - ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT - (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS - SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. -*/ -#ifndef CEREAL_TYPES_UNORDERED_MAP_HPP_ -#define CEREAL_TYPES_UNORDERED_MAP_HPP_ - -#include "cereal/types/concepts/pair_associative_container.hpp" -#include - -#endif // CEREAL_TYPES_UNORDERED_MAP_HPP_ diff --git a/lib/cereal-1.3.0/include/cereal/types/unordered_set.hpp b/lib/cereal-1.3.0/include/cereal/types/unordered_set.hpp deleted file mode 100644 index b86d8e5c1..000000000 --- a/lib/cereal-1.3.0/include/cereal/types/unordered_set.hpp +++ /dev/null @@ -1,99 +0,0 @@ -/*! \file unordered_set.hpp - \brief Support for types found in \ - \ingroup STLSupport */ -/* - Copyright (c) 2014, Randolph Voorhies, Shane Grant - All rights reserved. - - Redistribution and use in source and binary forms, with or without - modification, are permitted provided that the following conditions are met: - * Redistributions of source code must retain the above copyright - notice, this list of conditions and the following disclaimer. - * Redistributions in binary form must reproduce the above copyright - notice, this list of conditions and the following disclaimer in the - documentation and/or other materials provided with the distribution. - * Neither the name of cereal nor the - names of its contributors may be used to endorse or promote products - derived from this software without specific prior written permission. - - THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND - ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED - WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE - DISCLAIMED. IN NO EVENT SHALL RANDOLPH VOORHIES OR SHANE GRANT BE LIABLE FOR ANY - DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES - (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; - LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND - ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT - (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS - SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. -*/ -#ifndef CEREAL_TYPES_UNORDERED_SET_HPP_ -#define CEREAL_TYPES_UNORDERED_SET_HPP_ - -#include "cereal/cereal.hpp" -#include - -namespace cereal -{ - namespace unordered_set_detail - { - //! @internal - template inline - void save( Archive & ar, SetT const & set ) - { - ar( make_size_tag( static_cast(set.size()) ) ); - - for( const auto & i : set ) - ar( i ); - } - - //! @internal - template inline - void load( Archive & ar, SetT & set ) - { - size_type size; - ar( make_size_tag( size ) ); - - set.clear(); - set.reserve( static_cast( size ) ); - - for( size_type i = 0; i < size; ++i ) - { - typename SetT::key_type key; - - ar( key ); - set.emplace( std::move( key ) ); - } - } - } - - //! Saving for std::unordered_set - template inline - void CEREAL_SAVE_FUNCTION_NAME( Archive & ar, std::unordered_set const & unordered_set ) - { - unordered_set_detail::save( ar, unordered_set ); - } - - //! Loading for std::unordered_set - template inline - void CEREAL_LOAD_FUNCTION_NAME( Archive & ar, std::unordered_set & unordered_set ) - { - unordered_set_detail::load( ar, unordered_set ); - } - - //! Saving for std::unordered_multiset - template inline - void CEREAL_SAVE_FUNCTION_NAME( Archive & ar, std::unordered_multiset const & unordered_multiset ) - { - unordered_set_detail::save( ar, unordered_multiset ); - } - - //! Loading for std::unordered_multiset - template inline - void CEREAL_LOAD_FUNCTION_NAME( Archive & ar, std::unordered_multiset & unordered_multiset ) - { - unordered_set_detail::load( ar, unordered_multiset ); - } -} // namespace cereal - -#endif // CEREAL_TYPES_UNORDERED_SET_HPP_ diff --git a/lib/cereal-1.3.0/include/cereal/types/utility.hpp b/lib/cereal-1.3.0/include/cereal/types/utility.hpp deleted file mode 100644 index 076bea893..000000000 --- a/lib/cereal-1.3.0/include/cereal/types/utility.hpp +++ /dev/null @@ -1,47 +0,0 @@ -/*! \file utility.hpp - \brief Support for types found in \ - \ingroup STLSupport */ -/* - Copyright (c) 2014, Randolph Voorhies, Shane Grant - All rights reserved. - - Redistribution and use in source and binary forms, with or without - modification, are permitted provided that the following conditions are met: - * Redistributions of source code must retain the above copyright - notice, this list of conditions and the following disclaimer. - * Redistributions in binary form must reproduce the above copyright - notice, this list of conditions and the following disclaimer in the - documentation and/or other materials provided with the distribution. - * Neither the name of cereal nor the - names of its contributors may be used to endorse or promote products - derived from this software without specific prior written permission. - - THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND - ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED - WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE - DISCLAIMED. IN NO EVENT SHALL RANDOLPH VOORHIES OR SHANE GRANT BE LIABLE FOR ANY - DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES - (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; - LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND - ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT - (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS - SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. -*/ -#ifndef CEREAL_TYPES_UTILITY_HPP_ -#define CEREAL_TYPES_UTILITY_HPP_ - -#include "cereal/cereal.hpp" -#include - -namespace cereal -{ - //! Serializing for std::pair - template inline - void CEREAL_SERIALIZE_FUNCTION_NAME( Archive & ar, std::pair & pair ) - { - ar( CEREAL_NVP_("first", pair.first), - CEREAL_NVP_("second", pair.second) ); - } -} // namespace cereal - -#endif // CEREAL_TYPES_UTILITY_HPP_ diff --git a/lib/cereal-1.3.0/include/cereal/types/valarray.hpp b/lib/cereal-1.3.0/include/cereal/types/valarray.hpp deleted file mode 100644 index dcc471d77..000000000 --- a/lib/cereal-1.3.0/include/cereal/types/valarray.hpp +++ /dev/null @@ -1,89 +0,0 @@ -/*! \file valarray.hpp -\brief Support for types found in \ -\ingroup STLSupport */ - -/* -Copyright (c) 2014, Randolph Voorhies, Shane Grant -All rights reserved. - -Redistribution and use in source and binary forms, with or without -modification, are permitted provided that the following conditions are met: -* Redistributions of source code must retain the above copyright -notice, this list of conditions and the following disclaimer. -* Redistributions in binary form must reproduce the above copyright -notice, this list of conditions and the following disclaimer in the -documentation and/or other materials provided with the distribution. -* Neither the name of cereal nor the -names of its contributors may be used to endorse or promote products -derived from this software without specific prior written permission. - -THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND -ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED -WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE -DISCLAIMED. IN NO EVENT SHALL RANDOLPH VOORHIES OR SHANE GRANT BE LIABLE FOR ANY -DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES -(INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; -LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND -ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT -(INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS -SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. -*/ - -#ifndef CEREAL_TYPES_VALARRAY_HPP_ -#define CEREAL_TYPES_VALARRAY_HPP_ - -#include "cereal/cereal.hpp" -#include - -namespace cereal -{ - //! Saving for std::valarray arithmetic types, using binary serialization, if supported - template inline - typename std::enable_if, Archive>::value - && std::is_arithmetic::value, void>::type - CEREAL_SAVE_FUNCTION_NAME( Archive & ar, std::valarray const & valarray ) - { - ar( make_size_tag( static_cast(valarray.size()) ) ); // number of elements - ar( binary_data( &valarray[0], valarray.size() * sizeof(T) ) ); // &valarray[0] ok since guaranteed contiguous - } - - //! Loading for std::valarray arithmetic types, using binary serialization, if supported - template inline - typename std::enable_if, Archive>::value - && std::is_arithmetic::value, void>::type - CEREAL_LOAD_FUNCTION_NAME( Archive & ar, std::valarray & valarray ) - { - size_type valarraySize; - ar( make_size_tag( valarraySize ) ); - - valarray.resize( static_cast( valarraySize ) ); - ar( binary_data( &valarray[0], static_cast( valarraySize ) * sizeof(T) ) ); - } - - //! Saving for std::valarray all other types - template inline - typename std::enable_if, Archive>::value - || !std::is_arithmetic::value, void>::type - CEREAL_SAVE_FUNCTION_NAME( Archive & ar, std::valarray const & valarray ) - { - ar( make_size_tag( static_cast(valarray.size()) ) ); // number of elements - for(auto && v : valarray) - ar(v); - } - - //! Loading for std::valarray all other types - template inline - typename std::enable_if, Archive>::value - || !std::is_arithmetic::value, void>::type - CEREAL_LOAD_FUNCTION_NAME( Archive & ar, std::valarray & valarray ) - { - size_type valarraySize; - ar( make_size_tag( valarraySize ) ); - - valarray.resize( static_cast( valarraySize ) ); - for(auto && v : valarray) - ar(v); - } -} // namespace cereal - -#endif // CEREAL_TYPES_VALARRAY_HPP_ diff --git a/lib/cereal-1.3.0/include/cereal/types/variant.hpp b/lib/cereal-1.3.0/include/cereal/types/variant.hpp deleted file mode 100644 index 8bea397bf..000000000 --- a/lib/cereal-1.3.0/include/cereal/types/variant.hpp +++ /dev/null @@ -1,109 +0,0 @@ -/*! \file variant.hpp - \brief Support for std::variant - \ingroup STLSupport */ -/* - Copyright (c) 2014, 2017, Randolph Voorhies, Shane Grant, Juan Pedro - Bolivar Puente. All rights reserved. - - Redistribution and use in source and binary forms, with or without - modification, are permitted provided that the following conditions are met: - * Redistributions of source code must retain the above copyright - notice, this list of conditions and the following disclaimer. - * Redistributions in binary form must reproduce the above copyright - notice, this list of conditions and the following disclaimer in the - documentation and/or other materials provided with the distribution. - * Neither the name of cereal nor the - names of its contributors may be used to endorse or promote products - derived from this software without specific prior written permission. - - THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND - ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED - WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE - DISCLAIMED. IN NO EVENT SHALL RANDOLPH VOORHIES OR SHANE GRANT BE LIABLE FOR ANY - DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES - (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; - LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND - ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT - (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS - SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. -*/ -#ifndef CEREAL_TYPES_STD_VARIANT_HPP_ -#define CEREAL_TYPES_STD_VARIANT_HPP_ - -#include "cereal/cereal.hpp" -#include -#include - -namespace cereal -{ - namespace variant_detail - { - //! @internal - template - struct variant_save_visitor - { - variant_save_visitor(Archive & ar_) : ar(ar_) {} - - template - void operator()(T const & value) const - { - ar( CEREAL_NVP_("data", value) ); - } - - Archive & ar; - }; - - //! @internal - template - typename std::enable_if, void>::type - load_variant(Archive & /*ar*/, int /*target*/, Variant & /*variant*/) - { - throw ::cereal::Exception("Error traversing variant during load"); - } - //! @internal - template - typename std::enable_if, void>::type - load_variant(Archive & ar, int target, Variant & variant) - { - if(N == target) - { - H value; - ar( CEREAL_NVP_("data", value) ); - variant = std::move(value); - } - else - load_variant(ar, target, variant); - } - - } // namespace variant_detail - - //! Saving for std::variant - template inline - void CEREAL_SAVE_FUNCTION_NAME( Archive & ar, std::variant const & variant ) - { - std::int32_t index = static_cast(variant.index()); - ar( CEREAL_NVP_("index", index) ); - variant_detail::variant_save_visitor visitor(ar); - std::visit(visitor, variant); - } - - //! Loading for std::variant - template inline - void CEREAL_LOAD_FUNCTION_NAME( Archive & ar, std::variant & variant ) - { - using variant_t = typename std::variant; - - std::int32_t index; - ar( CEREAL_NVP_("index", index) ); - if(index >= static_cast(std::variant_size_v)) - throw Exception("Invalid 'index' selector when deserializing std::variant"); - - variant_detail::load_variant<0, variant_t, VariantTypes...>(ar, index, variant); - } - - //! Serializing a std::monostate - template - void CEREAL_SERIALIZE_FUNCTION_NAME( Archive &, std::monostate const & ) {} -} // namespace cereal - -#endif // CEREAL_TYPES_STD_VARIANT_HPP_ diff --git a/lib/cereal-1.3.0/sandbox/CMakeLists.txt b/lib/cereal-1.3.0/sandbox/CMakeLists.txt deleted file mode 100644 index 671e934a6..000000000 --- a/lib/cereal-1.3.0/sandbox/CMakeLists.txt +++ /dev/null @@ -1,17 +0,0 @@ -add_subdirectory(sandbox_shared_lib) - -add_executable(sandbox sandbox.cpp) -add_executable(sandbox_json sandbox_json.cpp) -add_executable(sandbox_rtti sandbox_rtti.cpp) - -add_executable(sandbox_vs sandbox_vs.cpp) -target_link_libraries(sandbox_vs sandbox_vs_dll) -include_directories(sandbox_shared_lib) - -if((Boost_FOUND) AND NOT SKIP_PERFORMANCE_COMPARISON) - add_executable(performance performance.cpp) - if(MSVC) - set_target_properties(performance PROPERTIES COMPILE_DEFINITIONS "BOOST_SERIALIZATION_DYN_LINK") - endif() - target_link_libraries(performance ${Boost_LIBRARIES}) -endif() diff --git a/lib/cereal-1.3.0/sandbox/performance.cpp b/lib/cereal-1.3.0/sandbox/performance.cpp deleted file mode 100644 index 4817c1d71..000000000 --- a/lib/cereal-1.3.0/sandbox/performance.cpp +++ /dev/null @@ -1,472 +0,0 @@ -/* - Copyright (c) 2014, Randolph Voorhies, Shane Grant - All rights reserved. - - Redistribution and use in source and binary forms, with or without - modification, are permitted provided that the following conditions are met: - * Redistributions of source code must retain the above copyright - notice, this list of conditions and the following disclaimer. - * Redistributions in binary form must reproduce the above copyright - notice, this list of conditions and the following disclaimer in the - documentation and/or other materials provided with the distribution. - * Neither the name of cereal nor the - names of its contributors may be used to endorse or promote products - derived from this software without specific prior written permission. - - THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND - ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED - WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE - DISCLAIMED. IN NO EVENT SHALL RANDOLPH VOORHIES AND SHANE GRANT BE LIABLE FOR ANY - DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES - (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; - LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND - ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT - (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS - SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. -*/ -#ifdef _MSC_VER -# pragma warning(push) -# pragma warning(disable : 4244 4267) -#endif - -// fix for old versions of boost + deprecated auto_ptr -#define BOOST_NO_AUTO_PTR - -#include -#include -#include -#include - -#include - -#include -#include -#include -#include -#include -#include -#include - -#include -#include -#include -#include - -//! Runs serialization to save data to an ostringstream -/*! Used to time how long it takes to save data to an ostringstream. - Everything that happens within the save function will be timed, including - any set-up necessary to perform the serialization. - - @param data The data to save - @param saveFunction A function taking in an ostringstream and the data and returning void - @return The ostringstream and the time it took to save the data */ -template -std::chrono::nanoseconds -saveData( T const & data, std::function saveFunction, std::ostringstream & os ) -{ - auto start = std::chrono::high_resolution_clock::now(); - saveFunction( os, data ); - return std::chrono::duration_cast( std::chrono::high_resolution_clock::now() - start ); -} - -//! Runs serialization to load data to from an istringstream -/*! Used to time how long it takes to load data from an istringstream. - Everything that happens within the load function will be timed, including - any set-up necessary to perform the serialization. - - @param dataStream The saved data stream - @param loadFunction A function taking in an istringstream and a data reference and returning void - @return The loaded data and the time it took to save the data */ -template -std::pair -loadData( std::ostringstream const & dataStream, std::function loadFunction ) -{ - T data; - std::istringstream os( dataStream.str() ); - - auto start = std::chrono::high_resolution_clock::now(); - loadFunction( os, data ); - - return {data, std::chrono::duration_cast( std::chrono::high_resolution_clock::now() - start )}; -} - -struct cerealBinary -{ - //! Saves data to a cereal binary archive - template - static void save( std::ostringstream & os, T const & data ) - { - cereal::BinaryOutputArchive oar(os); - oar(data); - } - - //! Loads data to a cereal binary archive - template - static void load( std::istringstream & is, T & data ) - { - cereal::BinaryInputArchive iar(is); - iar(data); - } -}; - -struct boostBinary -{ - //! Saves data to a boost binary archive - template - static void save( std::ostringstream & os, T const & data ) - { - boost::archive::binary_oarchive oar(os); - oar & data; - } - - //! Loads data to a boost binary archive - template - static void load( std::istringstream & is, T & data ) - { - boost::archive::binary_iarchive iar(is); - iar & data; - } -}; - -struct binary -{ - typedef boostBinary boost; - typedef cerealBinary cereal; -}; - -//! Times how long it takes to serialize (load and store) some data -/*! Times how long and the size of the serialization object used to serialize - some data. Result is output to standard out. - - @tparam SerializationT The serialization struct that has all save and load functions - @tparam DataTCereal The type of data to test for cereal - @tparam DataTBoost The type of data to test for boost - @param name The name for this test - @param data The data to serialize for cereal - @param data The data to serialize for boost - @param numAverages The number of times to average - @param validateData Whether data should be validated (input == output) */ -template -void test( std::string const & name, - DataTCereal const & dataC, - DataTBoost const & dataB, - size_t numAverages = 100, - bool validateData = false ); - -template -void test( std::string const & name, - DataTCereal const & dataC, - DataTBoost const & dataB, - size_t numAverages, - bool /*validateData*/ ) -{ - std::cout << "-----------------------------------" << std::endl; - std::cout << "Running test: " << name << std::endl; - - std::chrono::nanoseconds totalBoostSave{0}; - std::chrono::nanoseconds totalBoostLoad{0}; - - std::chrono::nanoseconds totalCerealSave{0}; - std::chrono::nanoseconds totalCerealLoad{0}; - - size_t boostSize = 0; - size_t cerealSize = 0; - - for(size_t i = 0; i < numAverages; ++i) - { - // Boost - { - std::ostringstream os; - auto saveResult = saveData( dataB, {SerializationT::boost::template save}, os ); - totalBoostSave += saveResult; - if(!boostSize) - boostSize = os.tellp(); - - auto loadResult = loadData( os, {SerializationT::boost::template load} ); - totalBoostLoad += loadResult.second; - } - - // Cereal - { - std::ostringstream os; - auto saveResult = saveData( dataC, {SerializationT::cereal::template save}, os ); - totalCerealSave += saveResult; - if(!cerealSize) - cerealSize = os.tellp(); - - auto loadResult = loadData( os, {SerializationT::cereal::template load} ); - totalCerealLoad += loadResult.second; - } - } - - // Averages - double averageBoostSave = std::chrono::duration_cast(totalBoostSave).count() / static_cast( numAverages ); - double averageBoostLoad = std::chrono::duration_cast(totalBoostLoad).count() / static_cast( numAverages ); - - double averageCerealSave = std::chrono::duration_cast(totalCerealSave).count() / static_cast( numAverages ); - double averageCerealLoad = std::chrono::duration_cast(totalCerealLoad).count() / static_cast( numAverages ); - - // Percentages relative to boost - double cerealSaveP = averageCerealSave / averageBoostSave; - double cerealLoadP = averageCerealLoad / averageBoostLoad; - double cerealSizeP = cerealSize / static_cast( boostSize ); - - std::cout << " Boost results:" << std::endl; - std::cout << boost::format("\tsave | time: %06.4fms (%1.2f) size: %20.8fkb (%1.8f) total: %6.1fms") - % averageBoostSave % 1.0 % (boostSize / 1024.0) % 1.0 % static_cast( std::chrono::duration_cast(totalBoostSave).count() ); - std::cout << std::endl; - std::cout << boost::format("\tload | time: %06.4fms (%1.2f) total: %6.1fms") - % averageBoostLoad % 1.0 % static_cast( std::chrono::duration_cast(totalBoostLoad).count() ); - std::cout << std::endl; - - std::cout << " Cereal results:" << std::endl; - std::cout << boost::format("\tsave | time: %06.4fms (%1.2f) size: %20.8fkb (%1.8f) total: %6.1fms") - % averageCerealSave % cerealSaveP % (cerealSize / 1024.0) % cerealSizeP % static_cast( std::chrono::duration_cast(totalCerealSave).count() ); - std::cout << std::endl; - std::cout << boost::format("\tload | time: %06.4fms (%1.2f) total: %6.1fms") - % averageCerealLoad % cerealLoadP % static_cast( std::chrono::duration_cast(totalCerealLoad).count() ); - std::cout << std::endl; -} - -template -void test( std::string const & name, - DataT const & data, - size_t numAverages = 100, - bool validateData = false ) -{ - return test( name, data, data, numAverages, validateData ); -} - -template -typename std::enable_if::value, T>::type -random_value(std::mt19937 & gen) -{ return std::uniform_real_distribution(-10000.0, 10000.0)(gen); } - -template -typename std::enable_if::value && sizeof(T) != sizeof(char), T>::type -random_value(std::mt19937 & gen) -{ return std::uniform_int_distribution(std::numeric_limits::lowest(), std::numeric_limits::max())(gen); } - -template -typename std::enable_if::value && sizeof(T) == sizeof(char), T>::type -random_value(std::mt19937 & gen) -{ return static_cast( std::uniform_int_distribution(std::numeric_limits::lowest(), std::numeric_limits::max())(gen) ); } - -template -typename std::enable_if::value, std::string>::type -random_value(std::mt19937 & gen) -{ - std::string s(std::uniform_int_distribution(3, 30)(gen), ' '); - for(char & c : s) - c = std::uniform_int_distribution(' ', '~')(gen); - return s; -} - -template -std::basic_string random_basic_string(std::mt19937 & gen, size_t maxSize = 30) -{ - std::basic_string s(std::uniform_int_distribution(3, maxSize)(gen), ' '); - for(C & c : s) - c = static_cast( std::uniform_int_distribution( '~', '~' )(gen) ); - return s; - return s; -} - -template -std::string random_binary_string(std::mt19937 & gen) -{ - std::string s(N, ' '); - for(auto & c : s ) - c = std::uniform_int_distribution('0', '1')(gen); - return s; -} - -struct PoDStructCereal -{ - int32_t a; - int64_t b; - float c; - double d; - - template - void serialize( Archive & ar ) - { - ar(a, b, c, d); - } -}; - -struct PoDStructBoost -{ - int32_t a; - int64_t b; - float c; - double d; - - template - void serialize( Archive & ar, const unsigned int /*version*/ ) - { - ar & a & b & c & d; - } -}; - -struct PoDChildCereal : virtual PoDStructCereal -{ - PoDChildCereal() : v(1024) - { } - - std::vector v; - - template - void serialize( Archive & ar ) - { - ar( cereal::virtual_base_class(this), v ); - } -}; - -struct PoDChildBoost : virtual PoDStructBoost -{ - PoDChildBoost() : v(1024) - { } - - std::vector v; - - template - void serialize( Archive & ar, const unsigned int /*version*/ ) - { - ar & boost::serialization::base_object(*this); - ar & v; - } -}; - -int main() -{ - std::random_device rd; - std::mt19937 gen(rd()); - auto rngC = [&](){ return random_value(gen); }; - auto rngD = [&](){ return random_value(gen); }; - const bool randomize = false; - - //######################################## - auto vectorDoubleTest = [&](size_t s, bool randomize_) - { - std::ostringstream name; - name << "Vector(double) size " << s; - - std::vector data(s); - if(randomize_) - for( auto & d : data ) - d = rngD(); - - test( name.str(), data ); - }; - - vectorDoubleTest(1, randomize); // 8B - vectorDoubleTest(16, randomize); // 128B - vectorDoubleTest(1024, randomize); // 8KB - vectorDoubleTest(1024*1024, randomize); // 8MB - - //######################################## - auto vectorCharTest = [&](size_t s, bool randomize_) - { - std::ostringstream name; - name << "Vector(uint8_t) size " << s; - - std::vector data(s); - if(randomize_) - for( auto & d : data ) - d = rngC(); - - test( name.str(), data ); - }; - - vectorCharTest(1024*1024*64, randomize); - - //######################################## - auto vectorPoDStructTest = [&](size_t s) - { - std::ostringstream name; - name << "Vector(PoDStruct) size " << s; - - std::vector dataC(s); - std::vector dataB(s); - test( name.str(), dataC, dataB ); - }; - - vectorPoDStructTest(1); - vectorPoDStructTest(64); - vectorPoDStructTest(1024); - vectorPoDStructTest(1024*1024); - vectorPoDStructTest(1024*1024*2); - - //######################################## - auto vectorPoDChildTest = [&](size_t s) - { - std::ostringstream name; - name << "Vector(PoDChild) size " << s; - - std::vector dataC(s); - std::vector dataB(s); - test( name.str(), dataC, dataB ); - }; - - vectorPoDChildTest(1024); - vectorPoDChildTest(1024*32); - - //######################################## - auto stringTest = [&](size_t s) - { - std::ostringstream name; - name << "String size " << s; - - std::string data = random_basic_string(gen, s); - std::cout << "data.size " << data.size() << std::endl; - test( name.str(), data ); - }; - - stringTest(200000); - stringTest(2000000); - stringTest(20000000); - - //######################################## - auto vectorStringTest = [&](size_t s) - { - std::ostringstream name; - name << "Vector(String) size " << s; - - std::vector data(s); - for(size_t i=0; i(gen); - - test( name.str(), data ); - }; - - vectorStringTest(512); - vectorStringTest(1024); - vectorStringTest(1024*64); - vectorStringTest(1024*128); - - //######################################## - auto mapPoDStructTest = [&](size_t s) - { - std::ostringstream name; - name << "Map(PoDStruct) size " < mC; - std::map mB; - for(size_t i=0; i(name.str(), mC, mB); - }; - - mapPoDStructTest(1024); - mapPoDStructTest(1024*64); - - return 0; -} - -#ifdef _MSC_VER -#pragma warning(pop) -#endif diff --git a/lib/cereal-1.3.0/sandbox/sandbox.cpp b/lib/cereal-1.3.0/sandbox/sandbox.cpp deleted file mode 100644 index 004e50541..000000000 --- a/lib/cereal-1.3.0/sandbox/sandbox.cpp +++ /dev/null @@ -1,824 +0,0 @@ -/* - Copyright (c) 2014, Randolph Voorhies, Shane Grant - All rights reserved. - - Redistribution and use in source and binary forms, with or without - modification, are permitted provided that the following conditions are met: - * Redistributions of source code must retain the above copyright - notice, this list of conditions and the following disclaimer. - * Redistributions in binary form must reproduce the above copyright - notice, this list of conditions and the following disclaimer in the - documentation and/or other materials provided with the distribution. - * Neither the name of cereal nor the - names of its contributors may be used to endorse or promote products - derived from this software without specific prior written permission. - - THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND - ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED - WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE - DISCLAIMED. IN NO EVENT SHALL RANDOLPH VOORHIES AND SHANE GRANT BE LIABLE FOR ANY - DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES - (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; - LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND - ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT - (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS - SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. -*/ - -#include -#include -#include -#include - -#include -#include -#include -#include -#include -#include -#include -#include -#include -#include -#include - -//#include -#include -#include -#include -#include -#include -#include - -class Base -{ - private: - friend class cereal::access; - template - void serialize( Archive & ar ) - { - std::cout << "Base serialize" << std::endl; - ar( x ); - } - - virtual void foo() = 0; - - public: - int x; - - virtual ~Base() {} -}; - -class Derived : public Base -{ - public: - using Base::x; - Derived() : Base(), y() {} - Derived( int d, int b ) - { - y = d; - x = b; - } - virtual ~Derived() {} - - template - void save( Archive & ar ) const - { - ar( cereal::virtual_base_class(this) ); - std::cout << "Derived save" << std::endl; - ar( y ); - } - - template - void load( Archive & ar ) - { - ar( cereal::virtual_base_class(this) ); - std::cout << "Derived load" << std::endl; - ar( y ); - } - - void foo() {} - - int y; -}; - -namespace cereal -{ - template struct specialize {}; -} - -CEREAL_REGISTER_TYPE(Derived) - -// ################################### -struct Test1 -{ - int a; - - private: - friend class cereal::access; - template - void serialize(Archive & ar) - { - ar(CEREAL_NVP(a)); - } -}; - -// ################################### -class Test2 -{ - public: - Test2() {} - Test2( int x ) : a( x ) {} - int a; - - private: - friend class cereal::access; - - template - void save(Archive & ar) const - { - ar(a); - } - - template - void load(Archive & ar) - { - ar(a); - } -}; - -// ################################### -struct Test3 -{ - int a; -}; - -template -void serialize(Archive & ar, Test3 & t) -{ - ar(CEREAL_NVP(t.a)); -} - -namespace test4 -{ - // ################################### - struct Test4 - { - int a; - }; - - template - void save(Archive & ar, Test4 const & t) - { - ar(CEREAL_NVP(t.a)); - } - - template - void load(Archive & ar, Test4 & t) - { - ar(CEREAL_NVP(t.a)); - } -} - -class Private -{ - public: - Private() : a('z') {} - - private: - char a; - - friend class cereal::access; - - template - void serialize(Archive & ar) - { - ar(a); - } -}; - -struct Everything -{ - int x; - int y; - Test1 t1; - Test2 t2; - Test3 t3; - test4::Test4 t4; - std::string s; - - template - void serialize(Archive & ar) - { - ar(CEREAL_NVP(x)); - ar(CEREAL_NVP(y)); - ar(CEREAL_NVP(t1)); - ar(CEREAL_NVP(t2)); - ar(CEREAL_NVP(t3)); - ar(CEREAL_NVP(t4)); - ar(CEREAL_NVP(s)); - } - - bool operator==(Everything const & o) - { - return - x == o.x && - y == o.y && - t1.a == o.t1.a && - t2.a == o.t2.a && - t3.a == o.t3.a && - t4.a == o.t4.a && - s == o.s; - } -}; - -struct EmptyStruct -{ - template - void serialize(Archive &) - { - std::cout << "Side effects!" << std::endl; - } -}; - -struct NonEmptyStruct -{ - int x, y, z; -}; - -struct NoDefaultCtor -{ -private: - NoDefaultCtor() {}; - int z; - NoDefaultCtor( int x, bool ) :y(x) {} -public: - NoDefaultCtor(int x) : y(x) - { } - - friend class cereal::access; - - int y; - - template - void serialize( Archive & ar ) - { - ar( y ); - } - - template - static void load_and_construct( Archive & ar, cereal::construct & construct ) - { - int yy; - ar( yy ); - construct( yy, true ); - construct->z = 33; - construct.ptr()->z = 33; - } -}; - -//namespace cereal -//{ -// template <> -// struct LoadAndConstruct -// { -// template -// static void load_and_construct( Archive & ar, cereal::construct & construct ) -// { -// int y; -// ar( y ); -// construct( y ); -// } -// }; -//} - -struct unordered_naming -{ - int x; - int y; - int z; - - template - void save( Archive & ar ) const - { - ar( CEREAL_NVP(x), - CEREAL_NVP(z), - CEREAL_NVP(y) ); - } - - template - void load( Archive & ar ) - { - ar( x, - CEREAL_NVP(y), - CEREAL_NVP(z) ); - } - - bool operator==( unordered_naming const & other ) const - { - return x == other.x && y == other.y && z == other.z; - } -}; - -std::ostream& operator<<(std::ostream& os, unordered_naming const & s) -{ - os << "[x: " << s.x << " y: " << s.y << " z: " << s.z << "]"; - return os; -} - -template -void test_unordered_loads() -{ - std::random_device rd; - std::mt19937 gen(rd()); - - auto rngI = [](){ return 1; }; - auto rngF = [](){ return 2.0f; }; - auto rngD = [](){ return 3.2; }; - - for(int i=0; i<100; ++i) - { - auto const name1 = "1"; - auto const name2 = "2"; - auto const name3 = "3"; - auto const name4 = "4"; - auto const name5 = "5"; - auto const name6 = "6"; - auto const name7 = "7"; - - int o_int1 = rngI(); - double o_double2 = rngD(); - std::vector o_vecbool3 = { true, false, true, false, true }; - int o_int4 = rngI(); - int o_int5 = rngI(); - int o_int6 = rngI(); - std::pair o_un7; - o_un7.first = rngF(); - o_un7.second.x = rngI(); - o_un7.second.y = rngI(); - o_un7.second.z = rngI(); - - { - std::ofstream os("test.xml"); - OArchive oar(os); - - oar( cereal::make_nvp( name1, o_int1 ), - cereal::make_nvp( name2, o_double2 ), - cereal::make_nvp( name3, o_vecbool3 ), - cereal::make_nvp( name4, o_int4 ), - cereal::make_nvp( name5, o_int5 ), - cereal::make_nvp( name6, o_int6 ), - cereal::make_nvp( name7, o_un7 ) ); - } - - decltype(o_int1) i_int1; - decltype(o_double2) i_double2; - decltype(o_vecbool3) i_vecbool3; - decltype(o_int4) i_int4; - decltype(o_int5) i_int5; - decltype(o_int6) i_int6; - decltype(o_un7) i_un7; - - std::ifstream is("test.xml"); - { - IArchive iar(is); - - iar( cereal::make_nvp( name7, o_un7 ), - cereal::make_nvp( name2, i_double2 ), - cereal::make_nvp( name4, i_int4 ), - cereal::make_nvp( name3, i_vecbool3 ), - cereal::make_nvp( name1, i_int1 ), - cereal::make_nvp( name5, i_int5 ), - i_int6, - i_un7 ); - } - } -} - -class BoostTransitionMS -{ - public: - BoostTransitionMS() {} - BoostTransitionMS( int xx ) : x(xx) {} - - int getX(){ return x; } - void setX( int xx ){ x = xx; } - - private: - friend class cereal::access; - int x; - - template - void serialize( Archive & ar, const std::uint32_t /*version*/ ) - { ar( x ); } -}; - -class BoostTransitionSplit -{ - public: - BoostTransitionSplit() {} - BoostTransitionSplit( int xx ) : x(xx) {} - - int getX(){ return x; } - void setX( int xx ){ x = xx; } - - private: - friend class cereal::access; - int x; - - template - void save( Archive & ar, const std::uint32_t /*version*/ ) const - { ar( x ); } - - template - void load( Archive & ar, const std::uint32_t /*version*/ ) - { ar( x ); } -}; - -class BoostTransitionNMS -{ - public: - BoostTransitionNMS() {} - BoostTransitionNMS( int xx ) : x(xx) {} - - int x; -}; - -template -void serialize( Archive & ar, BoostTransitionNMS & bnms, const std::uint32_t version ) -{ ar( bnms.x ); std::cout << "NMS version: " << version << std::endl; } - -struct BoostTransitionNMSplit -{ - public: - BoostTransitionNMSplit() {} - BoostTransitionNMSplit( int xx ) : x(xx) {} - - int x; -}; - -template -void save( Archive & ar, BoostTransitionNMSplit const & bnsplit, const std::uint32_t version ) -{ ar( bnsplit.x ); std::cout << "NMsave version: " << version << std::endl; } - -template -void load( Archive & ar, BoostTransitionNMSplit & bnsplit, const std::uint32_t version ) -{ ar( bnsplit.x ); std::cout << "NMload version: " << version << std::endl; } - -// ###################################################################### -int main() -{ - std::cout << std::boolalpha << std::endl; - - Everything e_out; - e_out.x = 99; - e_out.y = 100; - e_out.t1 = {1}; - e_out.t2 = {2}; - e_out.t3 = {3}; - e_out.t4 = {4}; - e_out.s = "Hello, World!"; - std::unique_ptr nodefault( new NoDefaultCtor( 3 ) ); - - Test2 t2 = {22}; - - { - std::ofstream os("out.txt", std::ios::binary); - cereal::BinaryOutputArchive archive(os); - archive(CEREAL_NVP(e_out)); - archive(t2); - archive(nodefault); - } - - Everything e_in; - - std::unique_ptr nodefaultin( new NoDefaultCtor( 1 ) ); - - { - std::ifstream is("out.txt", std::ios::binary); - cereal::BinaryInputArchive archive(is); - archive(CEREAL_NVP(e_in)); - archive(t2); - archive(nodefaultin); - std::remove("out.txt"); - } - - assert(e_in == e_out); - assert(nodefault->y == nodefaultin->y); - - { - cereal::BinaryOutputArchive archive(std::cout); - int xxx[] = {-1, 95, 3}; - archive( xxx ); - - cereal::XMLOutputArchive archive2(std::cout, cereal::XMLOutputArchive::Options(std::numeric_limits::max_digits10, true, true)); - archive2( xxx ); - - std::vector yyy = {1, 2, 3}; - archive2( yyy ); - - archive2.saveBinaryValue( xxx, sizeof(int)*3 ); - } - - { - std::ofstream os("out.xml"); - cereal::XMLOutputArchive oar( os ); - //cereal::XMLOutputArchive oar( std::cout ); - - oar( cereal::make_nvp("hello", 5 ) ); - - std::string bla("bla"); - oar( bla ); - - auto intptr = std::make_shared(99); - oar( CEREAL_NVP(intptr) ); - - std::map map1 = - { - {"one", 1}, - {"two", 2}, - {"three", 3} - }; - - oar( CEREAL_NVP(map1) ); - - int x = 3; - oar( CEREAL_NVP(x) ); - oar( 5 ); - oar( 3.3 ); - oar( 3.2f ); - oar( true ); - - std::array arr = {{1, 2, 3, 4, 5}}; - oar( arr ); - - std::vector vec = {"hey", - "there", - "buddy"}; - - std::vector> vec2 = {vec, vec, vec}; - - oar( cereal::make_nvp("EVERYTHING", e_out) ); - oar( vec ); - oar( vec2 ); - - int xxx[] = {-1, 95, 3}; - oar.saveBinaryValue( xxx, sizeof(int)*3, "xxxbinary" ); - //oar.saveBinaryValue( xxx, sizeof(int)*3 ); - - std::unique_ptr d1( new Derived(3, 4) ); - std::unique_ptr d2( new Derived(4, 5) ); - std::shared_ptr d3( new Derived(5, 6) ); - oar( d1 ); - oar( d2 ); - oar( d3 ); - } - - { - std::ifstream is("out.xml"); - cereal::XMLInputArchive iar( is ); - - int hello; - iar( cereal::make_nvp("hello", hello) ); - assert( hello == 5 ); - - std::string bla; - iar( bla ); - assert( bla == "bla" ); - - std::shared_ptr intptr; - iar( CEREAL_NVP(intptr) ); - assert( *intptr == 99 ); - - std::map map1; - - iar( CEREAL_NVP(map1) ); - assert( map1["one"] == 1 ); - assert( map1["two"] == 2 ); - assert( map1["three"] == 3 ); - - - int x; - iar( CEREAL_NVP(x) ); - assert( x == 3 ); - - int x5; - iar( x5 ); - assert( x5 == 5 ); - - double x33; - iar( x33 ); - assert( x33 == 3.3 ); - - float x32; - iar( x32 ); - assert( x32 == 3.2f ); - - bool xtrue; - iar( xtrue ); - assert( xtrue == true ); - - std::array arr; - iar( arr ); - for( int i = 0; i < 5; ++i ) - assert( arr[i] == (i+1) ); - - Everything e; - iar( cereal::make_nvp("EVERYTHING", e) ); - assert( e == e_out ); - - std::vector vec; - iar( vec ); - assert( vec[0] == "hey" ); - assert( vec[1] == "there" ); - assert( vec[2] == "buddy" ); - - std::vector> vec2; - iar( vec2 ); - for( auto & v : vec2 ) - { - assert( v[0] == "hey" ); - assert( v[1] == "there" ); - assert( v[2] == "buddy" ); - } - - int xxx[3]; - iar.loadBinaryValue( xxx, sizeof(int)*3 ); - assert( xxx[0] == -1 ); - assert( xxx[1] == 95 ); - assert( xxx[2] == 3 ); - - std::unique_ptr d1; - std::unique_ptr d2; - std::shared_ptr d3; - - iar( d1 ); - assert( d1->x == 4 && d1->y == 3 ); - iar( d2 ); - assert( dynamic_cast(d2.get())->x == 5 && dynamic_cast(d2.get())->y == 4 ); - iar( d3 ); - assert( dynamic_cast(d3.get())->x == 6 && dynamic_cast(d3.get())->y == 5 ); - } - - { - std::ofstream b("endian.out", std::ios::binary); - cereal::PortableBinaryOutputArchive oar(b); - - bool bb = true; - char a = 'a'; - int x = 1234; - float y = 1.324f; - double z = 3.1452; - long double d = 1.123451234512345; - long long j = 2394873298472343; - - oar( bb, a, x, y, z, d, j ); - std::cout << bb << " " << a << " " << x << " " << y << " " << z << " " << d << " " << j << std::endl; - // valgrind will complain about uninitialized bytes here - seems to be the padding caused by the long double and - // long long allocations (this padding just exists on the stack and is never used anywhere) - // see https://bugs.kde.org/show_bug.cgi?id=197915 - } - { - std::ifstream b("endian.out", std::ios::binary); - cereal::PortableBinaryInputArchive iar(b); - - bool bb; - char a; - int x; - float y; - double z; - long double d; - long long j; - - iar( bb, a, x, y, z, d, j ); - - std::cout << bb << " " << a << " " << x << " " << y << " " << z << " " << d << " " << j << std::endl; - - std::remove("endian.out"); - } - - { - std::ofstream ss("xml_ordering.out"); - cereal::XMLOutputArchive ar(ss); - - double one = 1; - double two = 2; - double three = 3; - std::vector four = {1, 2, 3, 4}; - - // Output is ordered 3 2 1 4 - ar( three, CEREAL_NVP(two), one, cereal::make_nvp("five", four) ); - } - - { - std::ifstream ss("xml_ordering.out"); - cereal::XMLInputArchive ar(ss); - - // Output prodered out of order, try to load in order 1 2 3 4 - double one; - double two; - double three; - std::vector four; - - ar( one ); // cereal can only give warnings if you used an NVP! - ar( CEREAL_NVP( two ) ); - ar( three ); - - try - { - ar( CEREAL_NVP( three ) ); - } - catch( cereal::Exception const & e ) - { - std::cout << e.what() << std::endl; - std::cout << "Looked for three but we didn't use an NVP when saving" << std::endl; - } - ar( cereal::make_nvp("five", four) ); - ar( cereal::make_nvp("five", four) ); // do it a second time since it shouldn't matter as we provide the name - - std::cout << one << std::endl; - std::cout << two << std::endl; - std::cout << three << std::endl; - for( auto i : four ) std::cout << i << " "; - std::cout << std::endl; - } - - { - // Boost transition layer stuff - std::ofstream ss("cereal_version.out"); - cereal::XMLOutputArchive ar(ss); - - BoostTransitionMS b(3); - ar( b, b ); - - BoostTransitionSplit c(4); - ar( c, c ); - - BoostTransitionNMS d(5); - ar( d, d ); - - BoostTransitionNMSplit e(32); - ar( e, e ); - } - - { - // Boost transition layer stuff - std::ifstream ss("cereal_version.out"); - cereal::XMLInputArchive ar(ss); - - BoostTransitionMS b; - ar( b ); - assert( b.getX() == 3 ); - b.setX( 0 ); - ar( b ); - assert( b.getX() == 3 ); - - BoostTransitionSplit c; - ar( c ); - assert( c.getX() == 4 ); - c.setX( 0 ); - ar( c ); - assert( c.getX() == 4 ); - - BoostTransitionNMS d; - ar( d ); - assert( d.x == 5 ); - d.x = 0; - ar( d ); - assert( d.x == 5 ); - - BoostTransitionNMSplit e; - ar( e ); - assert( e.x == 32 ); - e.x = 0; - ar( e ); - assert( e.x == 32 ); - } - -#ifdef CEREAL_FUTURE_EXPERIMENTAL - { - // Any testing - int x = 32; - int * xx = &x; - std::string y("hello"); - cereal::detail::Any a(xx); - auto b = a; - - std::cout << *((int *)a) << std::endl; - *((int*)a) = 44; - std::cout << *((int *)b) << std::endl; - std::cout << *((int *)a) << std::endl; - - a = cereal::detail::Any(y); - std::string a_out = a; - std::cout << a_out << std::endl; - } -#endif // CEREAL_FUTURE_EXPERIMENTAL - - return 0; -} - -CEREAL_CLASS_VERSION(BoostTransitionMS, 1) -CEREAL_CLASS_VERSION(BoostTransitionSplit, 2) -CEREAL_CLASS_VERSION(BoostTransitionNMS, 3) -// keep the other at default version (0) diff --git a/lib/cereal-1.3.0/sandbox/sandbox_json.cpp b/lib/cereal-1.3.0/sandbox/sandbox_json.cpp deleted file mode 100644 index e767ca590..000000000 --- a/lib/cereal-1.3.0/sandbox/sandbox_json.cpp +++ /dev/null @@ -1,446 +0,0 @@ -/* - Copyright (c) 2014, Randolph Voorhies, Shane Grant - All rights reserved. - - Redistribution and use in source and binary forms, with or without - modification, are permitted provided that the following conditions are met: - * Redistributions of source code must retain the above copyright - notice, this list of conditions and the following disclaimer. - * Redistributions in binary form must reproduce the above copyright - notice, this list of conditions and the following disclaimer in the - documentation and/or other materials provided with the distribution. - * Neither the name of cereal nor the - names of its contributors may be used to endorse or promote products - derived from this software without specific prior written permission. - - THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND - ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED - WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE - DISCLAIMED. IN NO EVENT SHALL RANDOLPH VOORHIES AND SHANE GRANT BE LIABLE FOR ANY - DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES - (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; - LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND - ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT - (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS - SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. -*/ - -#include -#include -#include - -#include -#include -#include -#include -#include -#include -#include -#include - -#include -#include -#include -#include -#include -#include -#include - -// ################################### -struct Test1 -{ - int a; - - private: - friend class cereal::access; - template - void serialize(Archive & ar) - { - ar(CEREAL_NVP(a)); - } -}; - -// ################################### -class Test2 -{ - public: - Test2() {} - Test2( int x ) : a( x ) {} - int a; - - private: - friend class cereal::access; - - template - void save(Archive & ar) const - { - ar(a); - } - - template - void load(Archive & ar) - { - ar(a); - } -}; - -// ################################### -struct Test3 -{ - int a; -}; - -template -void serialize(Archive & ar, Test3 & t) -{ - ar(CEREAL_NVP(t.a)); -} - -namespace test4 -{ - // ################################### - struct Test4 - { - int a; - }; - - template - void save(Archive & ar, Test4 const & t) - { - ar(CEREAL_NVP(t.a)); - } - - template - void load(Archive & ar, Test4 & t) - { - ar(CEREAL_NVP(t.a)); - } -} - -class Private -{ - public: - Private() : a('z') {} - - private: - char a; - - friend class cereal::access; - - template - void serialize(Archive & ar) - { - ar(a); - } -}; - -struct Everything -{ - int x; - int y; - Test1 t1; - Test2 t2; - Test3 t3; - test4::Test4 t4; - std::string s; - - template - void serialize(Archive & ar) - { - ar(CEREAL_NVP(x)); - ar(CEREAL_NVP(y)); - ar(CEREAL_NVP(t1)); - ar(CEREAL_NVP(t2)); - ar(CEREAL_NVP(t3)); - ar(CEREAL_NVP(t4)); - ar(CEREAL_NVP(s)); - } - - bool operator==(Everything const & o) - { - return - x == o.x && - y == o.y && - t1.a == o.t1.a && - t2.a == o.t2.a && - t3.a == o.t3.a && - t4.a == o.t4.a && - s == o.s; - } -}; - - -struct SubFixture -{ - SubFixture() : a( 3 ), - b( 9999 ), - c( 100.1f ), - d( 2000.9 ), - s( "hello, world!" ) - {} - - int a; - uint64_t b; - float c; - double d; - std::string s; - - template - void serialize(Archive & ar) - { - ar( CEREAL_NVP(a), - b, - c, - CEREAL_NVP(d), - CEREAL_NVP(s) ); - } - void change() - { - a = 4; - b = 4; - c = 4; - d = 4; - s = "4"; - } -}; - -struct Fixture -{ - SubFixture f1, f2, f3; - int array[4]; - - Fixture() - { - array[0] = 1; - array[1] = 2; - array[2] = 3; - array[3] = 4; - } - - template - void save(Archive & ar) const - { - ar( f1, - CEREAL_NVP(f2), - f3 ); - ar.saveBinaryValue( array, sizeof(int)*4, "cool array man" ); - } - - template - void load(Archive & ar) - { - ar( f1, - CEREAL_NVP(f2), - f3 ); - ar.loadBinaryValue( array, sizeof(int)*4 ); - } - - void change() - { - f1.change(); - f2.change(); - f3.change(); - } -}; - -struct AAA -{ - AAA() : one( 1 ), two( 2 ), three( { {1, 2, 3}, { 4, 5, 6 }, {} } ) {} - int one, two; - - std::vector> three; - - template - void serialize(Archive & ar) - { - ar( CEREAL_NVP(one), CEREAL_NVP(two) ); - //ar( CEREAL_NVP(three) ); - } -}; - -class Stuff -{ - public: - Stuff() {} - - void fillData() - { - std::vector> t1{ {0, -1.0f}, - { 0, -2.9932f }, - { 0, -3.5f } }; - std::vector> t2{ {1.0f, 0}, - { 2.2f, 0 }, - { 3.3f, 0 } }; - data["imaginary"] = t1; - data["real"] = t2; - } - - private: - std::map>> data; - - friend class cereal::access; - - template - void serialize( Archive & ar ) - { - ar( CEREAL_NVP(data) ); - } -}; - -struct OOJson -{ - OOJson() = default; - OOJson( int aa, int bb, bool cc, double dd ) : - a( aa ), b( bb ), c{ cc, dd } - { - d[0] = 0; d[1] = 1; d[2] = 2; - } - - int a; - int b; - std::pair c; - float d[3]; - - template - void serialize( Archive & ar ) - { - ar( CEREAL_NVP(c) ); - ar( CEREAL_NVP(a) ); - ar( b ); - ar( CEREAL_NVP(d) ); - } -}; - -// ###################################################################### -int main() -{ - std::cout << std::boolalpha << std::endl; - - { - std::ofstream os("file.json"); - cereal::JSONOutputArchive oar( os ); - - //auto f = std::make_shared(); - //auto f2 = f; - //oar( f ); - //oar( f2 ); - Stuff s; s.fillData(); - oar( cereal::make_nvp("best data ever", s) ); - } - - { - std::ifstream is("file.json"); - std::string str((std::istreambuf_iterator(is)), std::istreambuf_iterator()); - std::cout << "---------------------" << std::endl << str << std::endl << "---------------------" << std::endl; - } - - // playground - { - cereal::JSONOutputArchive archive( std::cout ); - bool arr[] = {true, false}; - std::vector vec = {1, 2, 3, 4, 5}; - archive( CEREAL_NVP(vec), - arr ); - auto f = std::make_shared(); - auto f2 = f; - archive( f ); - archive( f2 ); - } - - // test out of order - std::stringstream oos; - { - cereal::JSONOutputArchive ar(oos); - cereal::JSONOutputArchive ar2(std::cout, - cereal::JSONOutputArchive::Options(2, cereal::JSONOutputArchive::Options::IndentChar::space, 2) ); - - ar( cereal::make_nvp( "1", 1 ), - cereal::make_nvp( "2", 2 ), - 3, - 0, // unused - cereal::make_nvp( "4", 4 ), - cereal::make_nvp( "5", 5 ) ); - - int x = 33; - ar.saveBinaryValue( &x, sizeof(int), "bla" ); - - ar2( cereal::make_nvp( "1", 1 ), - cereal::make_nvp( "2", 2 ), - 3, - 0, // unused - cereal::make_nvp( "4", 4 ), - cereal::make_nvp( "5", 5 ) ); - ar2.saveBinaryValue( &x, sizeof(int), "bla" ); - - OOJson oo( 1, 2, true, 4.2 ); - ar( CEREAL_NVP(oo) ); - ar2( CEREAL_NVP(oo) ); - - // boost stuff - ar & cereal::make_nvp("usingop&", oo ) & 6; - ar << 5 << 4 << 3; - - ar2 & cereal::make_nvp("usingop&", oo ) & 6; - ar2 << 5 << 4 << 3; - - long double ld = std::numeric_limits::max(); - long long ll = std::numeric_limits::max(); - unsigned long long ull = std::numeric_limits::max(); - - ar( CEREAL_NVP(ld), - CEREAL_NVP(ll), - CEREAL_NVP(ull) ); - - ar2( CEREAL_NVP(ld), - CEREAL_NVP(ll), - CEREAL_NVP(ull) ); - } - - { - cereal::JSONInputArchive ar(oos); - int i1, i2, i3, i4, i5, x; - - ar( i1 ); - ar( cereal::make_nvp( "2", i2 ), i3 ); - - ar( cereal::make_nvp( "4", i4 ), - i5 ); - - ar.loadBinaryValue( &x, sizeof(int) ); - - OOJson ii; - ar( cereal::make_nvp("oo", ii) ); - ar( cereal::make_nvp( "2", i2 ) ); - - std::cout << i1 << " " << i2 << " " << i3 << " " << i4 << " " << i5 << std::endl; - std::cout << x << std::endl; - std::cout << ii.a << " " << ii.b << " " << ii.c.first << " " << ii.c.second << " "; - for( auto z : ii.d ) - std::cout << z << " "; - std::cout << std::endl; - - OOJson oo; - ar >> cereal::make_nvp("usingop&", oo ); - std::cout << oo.a << " " << oo.b << " " << oo.c.first << " " << oo.c.second << " "; - for( auto z : oo.d ) - std::cout << z << " "; - - int aa, a, b, c; - ar & aa & a & b & c; - std::cout << aa << " " << a << " " << b << " " << c << std::endl; - - long double ld; - long long ll; - unsigned long long ull; - - ar( CEREAL_NVP(ld), - CEREAL_NVP(ll), - CEREAL_NVP(ull) ); - - std::cout << (ld == std::numeric_limits::max()) << std::endl; - std::cout << (ll == std::numeric_limits::max()) << std::endl; - std::cout << (ull == std::numeric_limits::max()) << std::endl; - } - - return 0; -} diff --git a/lib/cereal-1.3.0/sandbox/sandbox_rtti.cpp b/lib/cereal-1.3.0/sandbox/sandbox_rtti.cpp deleted file mode 100644 index e9b3df95c..000000000 --- a/lib/cereal-1.3.0/sandbox/sandbox_rtti.cpp +++ /dev/null @@ -1,241 +0,0 @@ -/* - Copyright (c) 2014, Randolph Voorhies, Shane Grant - All rights reserved. - - Redistribution and use in source and binary forms, with or without - modification, are permitted provided that the following conditions are met: - * Redistributions of source code must retain the above copyright - notice, this list of conditions and the following disclaimer. - * Redistributions in binary form must reproduce the above copyright - notice, this list of conditions and the following disclaimer in the - documentation and/or other materials provided with the distribution. - * Neither the name of cereal nor the - names of its contributors may be used to endorse or promote products - derived from this software without specific prior written permission. - - THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND - ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED - WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE - DISCLAIMED. IN NO EVENT SHALL RANDOLPH VOORHIES AND SHANE GRANT BE LIABLE FOR ANY - DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES - (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; - LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND - ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT - (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS - SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. -*/ - -#include -#include -#include -#include -#include -#include -#include - -struct Base -{ - int y; - virtual void foo() = 0; - virtual ~Base() {} - - template - void save(Archive & ar) const - { - std::cout << "Saving Base" << std::endl; - ar( y ); - } - - template - void load(Archive & ar) - { - std::cout << "Loading Base" << std::endl; - ar( y ); - } -}; - -struct MyType : public Base -{ - virtual ~MyType() {} - - int x; - - void foo() {} - - template - void save(Archive & ar) const - { - std::cout << "Saving MyType" << std::endl; - ar( cereal::virtual_base_class( this ) ); - } - - template - void load(Archive & ar) - { - std::cout << "Loading MyType" << std::endl; - ar( cereal::base_class( this ) ); - } -}; -CEREAL_REGISTER_TYPE(MyType) - -struct YourType : public Base -{ - virtual ~YourType() {} - - YourType(int xx) : x(xx) {} - YourType() : x(-1) {} - int x; - - void foo() {} - - template - void save(Archive & ar) const - { - std::cout << "Saving YourType" << std::endl; - ar( x ); - } - - template - void load(Archive & ar) - { - std::cout << "Loading YourType" << std::endl; - ar( x ); - } -}; - -CEREAL_REGISTER_TYPE(YourType) -CEREAL_REGISTER_POLYMORPHIC_RELATION(Base, YourType) - -struct OurBase -{ - virtual void foo() {} - - template - void serialize(Archive &) - { } -}; - -struct OurType : public OurBase -{ - OurType() : OurBase(), x() {} - OurType(int x_) : x(x_) {} - virtual ~OurType() {} - - void foo() {} - - int x; - - template - void serialize(Archive & ar) - { - ar( x ); - } -}; - -struct BaseVirtual -{ - int x; - template - void serialize( Archive & ar ) - { ar( x ); } - virtual void foo() = 0; -}; - -struct DerivedVirtual : public virtual BaseVirtual -{ - virtual ~DerivedVirtual() {} - - int y; - virtual void foo() {} - - template - void save( Archive & ar ) const - { - ar( cereal::virtual_base_class( this ) ); - ar( y ); - } - - template - void load( Archive & ar ) - { - ar( cereal::virtual_base_class( this ) ); - ar( y ); - } -}; - -struct TestType -{ - int x; - template - void serialize( Archive & ar ) - { - ar( x ); - } -}; - -namespace cereal -{ - template struct specialize {}; - template struct specialize {}; -} - -struct AAA -{ - virtual void foo() = 0; -}; - -struct BBB : AAA -{ - virtual ~BBB() {} - void foo() {} - template - void serialize( Archive & ) {} -}; - -CEREAL_REGISTER_TYPE(BBB) - -template void nop(T&&) {} - -int main() -{ - { - std::ofstream ostream("rtti.txt"); - //cereal::BinaryOutputArchive oarchive(ostream); - cereal::XMLOutputArchive oarchive(ostream); - - std::shared_ptr ptr1 = std::make_shared(); - std::shared_ptr ptr2 = std::make_shared(33); - std::unique_ptr ptr3(new MyType()); - std::weak_ptr ptr4 = ptr2; - - std::shared_ptr ptr5 = std::make_shared(99); - - oarchive(ptr1); - oarchive(ptr2); - oarchive(ptr3); - oarchive(ptr4); - oarchive(ptr5); - - //std::shared_ptr a = std::make_shared(); - //oarchive(a); - } - - { - std::ifstream istream("rtti.txt"); - //cereal::BinaryInputArchive iarchive(istream); - cereal::XMLInputArchive iarchive(istream); - - std::shared_ptr ptr1; - std::shared_ptr ptr2; - std::unique_ptr ptr3; - std::weak_ptr ptr4; - - std::shared_ptr ptr5; - - iarchive(ptr1); - iarchive(ptr2); - iarchive(ptr3); - iarchive(ptr4); - iarchive(ptr5); - } -} diff --git a/lib/cereal-1.3.0/sandbox/sandbox_shared_lib/CMakeLists.txt b/lib/cereal-1.3.0/sandbox/sandbox_shared_lib/CMakeLists.txt deleted file mode 100644 index 5d8ea0886..000000000 --- a/lib/cereal-1.3.0/sandbox/sandbox_shared_lib/CMakeLists.txt +++ /dev/null @@ -1 +0,0 @@ -add_library(sandbox_vs_dll SHARED base.cpp derived.cpp) diff --git a/lib/cereal-1.3.0/sandbox/sandbox_shared_lib/base.cpp b/lib/cereal-1.3.0/sandbox/sandbox_shared_lib/base.cpp deleted file mode 100755 index 9d8e36090..000000000 --- a/lib/cereal-1.3.0/sandbox/sandbox_shared_lib/base.cpp +++ /dev/null @@ -1,9 +0,0 @@ -#ifndef CEREAL_DLL_USE -#define CEREAL_DLL_MAKE -#endif -#include "base.hpp" - -template void Base::serialize - ( cereal::XMLOutputArchive & ar, std::uint32_t const version ); -template void Base::serialize - ( cereal::XMLInputArchive & ar, std::uint32_t const version ); diff --git a/lib/cereal-1.3.0/sandbox/sandbox_shared_lib/base.hpp b/lib/cereal-1.3.0/sandbox/sandbox_shared_lib/base.hpp deleted file mode 100755 index 388a01527..000000000 --- a/lib/cereal-1.3.0/sandbox/sandbox_shared_lib/base.hpp +++ /dev/null @@ -1,43 +0,0 @@ -#pragma once - -#include -#include -#include -#include - -#if defined (_WINDLL) -#define DECLSPECIFIER __declspec(dllexport) -#elif defined(MSC_VER) -#define DECLSPECIFIER __declspec(dllimport) -#else -#define DECLSPECIFIER -#endif - -int doit(); - -class VersionTest -{ - public: - int x; - template - void serialize( Archive & ar, const std::uint32_t /* version */ ) - { ar( x ); } -}; - -class Base -{ - public: - friend class cereal::access; - - template < class Archive > - void serialize(Archive &, std::uint32_t const) {} - virtual ~Base() {} -}; - -extern template DECLSPECIFIER void Base::serialize -( cereal::XMLInputArchive & ar, std::uint32_t const version ); - -extern template DECLSPECIFIER void Base::serialize -( cereal::XMLOutputArchive & ar, std::uint32_t const version ); - -CEREAL_CLASS_VERSION(VersionTest, 1) diff --git a/lib/cereal-1.3.0/sandbox/sandbox_shared_lib/derived.cpp b/lib/cereal-1.3.0/sandbox/sandbox_shared_lib/derived.cpp deleted file mode 100755 index 52043e2bf..000000000 --- a/lib/cereal-1.3.0/sandbox/sandbox_shared_lib/derived.cpp +++ /dev/null @@ -1,10 +0,0 @@ -#ifndef CEREAL_DLL_USE -#define CEREAL_DLL_MAKE -#endif -#include "derived.hpp" - -template void Derived::serialize - ( cereal::XMLOutputArchive & ar, std::uint32_t const version ); - -template void Derived::serialize - ( cereal::XMLInputArchive & ar, std::uint32_t const version ); diff --git a/lib/cereal-1.3.0/sandbox/sandbox_shared_lib/derived.hpp b/lib/cereal-1.3.0/sandbox/sandbox_shared_lib/derived.hpp deleted file mode 100755 index 63009d244..000000000 --- a/lib/cereal-1.3.0/sandbox/sandbox_shared_lib/derived.hpp +++ /dev/null @@ -1,22 +0,0 @@ -#pragma once -#include "base.hpp" -class Derived : public Base -{ - public: - virtual ~Derived() {} - - private: - friend class cereal::access; - template - void serialize(Archive & ar, std::uint32_t const) - { - ar(cereal::base_class(this)); - } -}; - -extern template DECLSPECIFIER void Derived::serialize - ( cereal::XMLOutputArchive & ar, std::uint32_t const version ); -extern template DECLSPECIFIER void Derived::serialize - ( cereal::XMLInputArchive & ar, std::uint32_t const version ); - -CEREAL_REGISTER_TYPE(Derived) diff --git a/lib/cereal-1.3.0/sandbox/sandbox_vs.cpp b/lib/cereal-1.3.0/sandbox/sandbox_vs.cpp deleted file mode 100644 index d0013a43c..000000000 --- a/lib/cereal-1.3.0/sandbox/sandbox_vs.cpp +++ /dev/null @@ -1,280 +0,0 @@ -#include -#include - -#include -#include -#include -#include -#include - -#include -#include -#include -#include -#include -#include -#include -#include -#include -#include - -#include - -#include -#include - -#include -#include -#include -#include -#include -#include -#include -#include -#include - -#include -#include -#include -#include - -#include -#include -#include - -//CEREAL_FORCE_LINK_SHARED_LIBRARY(Sandbox) - -struct Archive {}; -CEREAL_SETUP_ARCHIVE_TRAITS(Archive, Archive) - -struct Test -{ - template - void serialzize( Archive & ) - { - std::cout << "hey there" << std::endl; - } - - template - void save( Archive & ) const - { - std::cout << "saved by the bell" << std::endl; - } - - template - void load( Archive & ) - { - std::cout << "locked and loaded" << std::endl; - } - - template - static void load_and_construct( Archive &, cereal::construct & ) - { - } - - template - int save_minimal() const - { - return 0; - } - - template - int save_minimal(const std::uint32_t) const - { - return 1; - } - - template - void load_minimal( int & ) - { } -}; - -template -void serialize( Archive &, Test & ) -{ } - -template -void load( Archive &, Test & ) -{ } - -template -void save( Archive &, Test const & ) -{ } - -template -int save_minimal( Test const & ) -{ return 0; } - -template -int save_minimal( Test const &, const std::uint32_t ) -{ return 0; } - -namespace cereal -{ - template <> - struct LoadAndConstruct - { - template - static void load_and_construct( Archive &, cereal::construct & construct ) - { - construct(); - } - }; -} - -struct A -{ - virtual void foo() = 0; - virtual ~A() {} -}; - -struct B : A -{ - virtual ~B() {} - void foo() {} - - template - void serialize( Archive & ) - { - std::cout << "i'm in your b" << std::endl; - } -}; - -struct C -{ - char a; -}; - -CEREAL_REGISTER_TYPE(B) -CEREAL_REGISTER_POLYMORPHIC_RELATION(A, B) - -class MemberMinimal -{ - public: - MemberMinimal() = default; - template - int save_minimal( Archive const & ) const - { - return x; - } - - template - void load_minimal( Archive const &, int const & str ) - { - x = str; - } - - public: - int x; -}; - -int main() -{ - typedef Test T; - std::cout << std::boolalpha; - - // Test Load and Construct internal/external - std::cout << "\tload_and_construct" << std::endl; - std::cout << cereal::traits::has_member_load_and_construct::value << std::endl; - std::cout << cereal::traits::has_non_member_load_and_construct::value << std::endl; - - // serialize - std::cout << "\tserialize" << std::endl; - std::cout << cereal::traits::has_member_serialize::value << std::endl; - std::cout << cereal::traits::has_non_member_serialize::value << std::endl; - - // load - std::cout << "\tload" << std::endl; - std::cout << cereal::traits::has_member_load::value << std::endl; - std::cout << cereal::traits::has_non_member_load::value << std::endl; - - // load minimal - std::cout << "\tload minimal" << std::endl; - std::cout << cereal::traits::has_member_load::value << std::endl; - - // save - std::cout << "\tsave" << std::endl; - std::cout << cereal::traits::has_member_save::value << std::endl; - std::cout << cereal::traits::has_non_member_save::value << std::endl; - - // save_minimal - std::cout << "\tsave_minimal" << std::endl; - std::cout << cereal::traits::has_member_save_minimal::value << std::endl; - std::cout << cereal::traits::has_non_member_save_minimal::value << std::endl; - - // save_minimal_versioned - std::cout << "\tsave_minimal versioned" << std::endl; - std::cout << cereal::traits::has_member_versioned_save_minimal::value << std::endl; - std::cout << cereal::traits::has_non_member_versioned_save_minimal::value << std::endl; - - // splittable - std::cout << "\t splittable" << std::endl; - std::cout << cereal::traits::has_member_split::value << std::endl; - std::cout << cereal::traits::has_non_member_split::value << std::endl; - - // serialiable - std::cout << "\toutput serializable" << std::endl; - std::cout << cereal::traits::is_output_serializable::value << std::endl; - -#if !defined(__INTEL_COMPILER) - //! TODO: This causes icc to crash - std::cout << cereal::traits::is_input_serializable::value << std::endl; -#endif - - // specialized - std::cout << "\tspecialized" << std::endl; - std::cout << cereal::traits::detail::is_specialized_member_serialize::value << std::endl; - std::cout << cereal::traits::detail::is_specialized_member_load_save::value << std::endl; - std::cout << cereal::traits::detail::is_specialized_non_member_serialize::value << std::endl; - std::cout << cereal::traits::detail::is_specialized_non_member_load_save::value << std::endl; - std::cout << cereal::traits::detail::count_specializations::value << std::endl; - std::cout << cereal::traits::is_specialized::value << std::endl; - - // array size - std::cout << typeid(A).name() << std::endl; - std::cout << typeid(cereal::traits::has_load_and_construct).name() << std::endl; - - // extra testing - std::cout << "\textra" << std::endl; - std::cout << cereal::traits::has_member_save_minimal::value << std::endl; - std::cout << cereal::traits::has_member_load_minimal::value << std::endl; - - // DLL testing - std::cout << "------DLL TESTING------" << std::endl; - std::stringstream dllSS1; - std::stringstream dllSS2; - { - cereal::XMLOutputArchive out(dllSS1); - VersionTest x{1}; - std::shared_ptr p = std::make_shared(); - out(x); - out( p ); - - std::shared_ptr ay = std::make_shared(); - out(ay); - } - - std::cout << dllSS1.str() << std::endl; - - { - VersionTest x; - std::shared_ptr p; - std::shared_ptr ay; - { - cereal::XMLInputArchive in(dllSS1); - in(x); - in( p ); - in( ay ); - } - { - cereal::XMLOutputArchive out(dllSS2); - out( x ); - out( p ); - out( ay ); - } - } - - std::cout << dllSS2.str() << std::endl; - - return 0; -} diff --git a/lib/cereal-1.3.0/scripts/add_rapidjson_prefix.sh b/lib/cereal-1.3.0/scripts/add_rapidjson_prefix.sh deleted file mode 100755 index c5b3980c3..000000000 --- a/lib/cereal-1.3.0/scripts/add_rapidjson_prefix.sh +++ /dev/null @@ -1,4 +0,0 @@ -# Applies renaming within all of the rapidjson source files to add a cereal prefix -find ./../include/cereal/external/rapidjson/ -type f -name \*.h -exec sed -i "s/RAPIDJSON_/CEREAL_RAPIDJSON_/g" {} \; -echo "Remember to backport any cereal specific changes not in this version of RapidJSON!" -echo "See https://github.com/USCiLab/cereal/commits/develop/include/cereal/external/rapidjson" diff --git a/lib/cereal-1.3.0/scripts/appveyor.bat b/lib/cereal-1.3.0/scripts/appveyor.bat deleted file mode 100644 index 7cc77c8b8..000000000 --- a/lib/cereal-1.3.0/scripts/appveyor.bat +++ /dev/null @@ -1,80 +0,0 @@ -@echo off -setlocal enabledelayedexpansion - -if not defined APPVEYOR ( - @echo This script is meant to be used with AppVeyor CI. This can be used as reference. - @echo I sincerely recommend not using it for building/testing cereal locally. - exit /b 0 -) - -if not defined BOOST_ROOT ( - set BOOST_ROOT=C:\Libraries\boost -) - -if not defined VS_VERSION_MAJOR ( - set VS_VERSION_MAJOR=14 -) -if not defined VS_VERSION_YEAR ( - if "%VS_VERSION_MAJOR%" == "12" ( - set VS_VERSION_YEAR=2013 - ) else if "%VS_VERSION_MAJOR%" == "14" ( - set VS_VERSION_YEAR=2015 - ) else if "%VS_VERSION_MAJOR%" == "15" ( - set VS_VERSION_YEAR=2017 - ) else if "%VS_VERSION_MAJOR%" == "16" ( - set VS_VERSION_YEAR=2019 - ) else ( - @echo Cannot use Visual Studio version %VS_VERSION_MAJOR% - exit /b 1 - ) -) -if not defined CMAKE_GENERATOR_PREFIX ( - set CMAKE_GENERATOR_PREFIX=Visual Studio %VS_VERSION_MAJOR% %VS_VERSION_YEAR% -) - -@rem CONFIGURATION is (one of the entries) defined in appveyor.yml -if not defined CONFIGURATION ( - set CONFIGURATION=Release -) -@rem PLATFORM is (one of the entries) defined in appveyor.yml -if "%PLATFORM%"=="x64" ( - set BIT_COUNT=64 - set CMAKE_GENERATOR_NAME=%CMAKE_GENERATOR_PREFIX% Win64 -) else ( - set BIT_COUNT=32 - set CMAKE_GENERATOR_NAME=%CMAKE_GENERATOR_PREFIX% -) - -set BOOST_LIBRARYDIR=%BOOST_ROOT%\lib%BIT_COUNT%-msvc-%VS_VERSION_MAJOR%.0 - -set START_DIR=%CD% - -if not exist build\NUL mkdir build -cd build - -if "%~1" == "test" ( - @rem overloading the batch script; Run tests if the first argument is `test` (without quotes). - @rem Cereal uses Boost Unit test framework. Rather than modifying the code to load boost test - @rem dll from its location OR copying the boost dlls to the directory of every test being run, - @rem we use another option Windows leaves us - modify the PATH. - for %%i in (ctest.exe) do set CTEST_EXE=%%~$PATH:i - PATH %BOOST_LIBRARYDIR% - "!CTEST_EXE!" -C %CONFIGURATION% - if %errorlevel% neq 0 exit /b %errorlevel% - goto done -) - -if "%PLATFORM%" == "x64" ( - @rem please excuse the hack - CMake is unable to produce multiarch MSVC projects - cmake -G "%CMAKE_GENERATOR_PREFIX%" -DBOOST_ROOT=%BOOST_ROOT% -DBOOST_LIBRARYDIR=%BOOST_LIBRARYDIR% .. - cmake --build . --config %CONFIGURATION% --target portability_test32 - del CMakeCache.txt - rmdir /s /q CMakeFiles -) - -cmake -G "%CMAKE_GENERATOR_NAME%" -DBOOST_ROOT=%BOOST_ROOT% -DBOOST_LIBRARYDIR=%BOOST_LIBRARYDIR% .. -@rem left the actual build for later - AppVeyor enables parallel jobs in a much cleaner way than msbuild - -:done -@REM go back home -cd %START_DIR% diff --git a/lib/cereal-1.3.0/scripts/renameincludes.sh b/lib/cereal-1.3.0/scripts/renameincludes.sh deleted file mode 100755 index acc2fa293..000000000 --- a/lib/cereal-1.3.0/scripts/renameincludes.sh +++ /dev/null @@ -1,12 +0,0 @@ -#!/usr/bin/env bash - -destdir="include_renamed" - -echo -n "New prefix: " -read newprefix - -cp -r include ${destdir} - -newprefix=$(echo ${newprefix} | sed -e 's/\//\\\//') - -find ${destdir} -name '*.hpp' -exec sed -i "s/#include - -P "${CMAKE_CURRENT_SOURCE_DIR}/run_portability_test.cmake") - - elseif(MSVC) - add_executable(portability_test32 portability_test.cpp) - endif() -endif() - -# Build all of the non-special tests -foreach(TEST_SOURCE ${TESTS}) - - string(REPLACE ".cpp" "" TEST_TARGET "${TEST_SOURCE}") - set(TEST_TARGET "test_${TEST_TARGET}") - - # Check to see if our target is listed in "SPECIAL_TESTS" - list(FIND SPECIAL_TESTS "${TEST_SOURCE}" IS_SPECIAL_TEST) - - if(IS_SPECIAL_TEST EQUAL -1) - - add_executable(${TEST_TARGET} ${TEST_SOURCE}) - target_link_libraries(${TEST_TARGET} ${CEREAL_THREAD_LIBS}) - add_test("${TEST_TARGET}" "${TEST_TARGET}") - - # If we are on a 64-bit machine, create an extra 32-bit version of the test if portability testing is enabled - if((NOT MSVC) AND (${CMAKE_SIZEOF_VOID_P} EQUAL 8) AND (NOT SKIP_PORTABILITY_TEST)) - add_executable(${TEST_TARGET}_32 ${TEST_SOURCE}) - set_target_properties(${TEST_TARGET}_32 PROPERTIES - COMPILE_FLAGS "-m32" LINK_FLAGS "-m32") - add_test("${TEST_TARGET}_32" "${TEST_TARGET}_32") - endif() - - endif() - -endforeach() - -# Add the valgrind target -if(NOT MSVC) - add_custom_target(valgrind - COMMAND "${CMAKE_CURRENT_SOURCE_DIR}/run_valgrind.sh") - - # Add the coverage target - add_custom_target(coverage) - add_custom_command(TARGET coverage - COMMAND "${CMAKE_SOURCE_DIR}/scripts/updatecoverage.sh" ${CMAKE_SOURCE_DIR} - WORKING_DIRECTORY "${CMAKE_BINARY_DIR}/coverage") - - # add tests to coverage - foreach(TEST_SOURCE ${TESTS}) - string(REPLACE ".cpp" "" COVERAGE_TARGET "${TEST_SOURCE}") - set(COVERAGE_TARGET "coverage_${COVERAGE_TARGET}") - - # Check to see if our target is listed in "SPECIAL_TESTS" - list(FIND SPECIAL_TESTS "${TEST_SOURCE}" IS_SPECIAL_TEST) - - if(IS_SPECIAL_TEST EQUAL -1) - add_dependencies(coverage ${COVERAGE_TARGET}) - - add_executable(${COVERAGE_TARGET} EXCLUDE_FROM_ALL ${TEST_SOURCE}) - set_target_properties(${COVERAGE_TARGET} PROPERTIES COMPILE_FLAGS "-coverage") - set_target_properties(${COVERAGE_TARGET} PROPERTIES LINK_FLAGS "-coverage") - set_target_properties(${COVERAGE_TARGET} PROPERTIES RUNTIME_OUTPUT_DIRECTORY "${CMAKE_BINARY_DIR}/coverage") - target_link_libraries(${COVERAGE_TARGET} ${CEREAL_THREAD_LIBS}) - endif() - endforeach() -endif(NOT MSVC) - -if(CMAKE_CXX_STANDARD GREATER 14) - add_subdirectory(cpp17) -endif() - -if(Boost_FOUND) - add_subdirectory(boost) -endif() - -if(NOT CMAKE_VERSION VERSION_LESS 3.0) - add_test(test_cmake_config_module ${CMAKE_COMMAND} -P ${CMAKE_CURRENT_SOURCE_DIR}/cmake-config-module.cmake) -endif() diff --git a/lib/cereal-1.3.0/unittests/array.cpp b/lib/cereal-1.3.0/unittests/array.cpp deleted file mode 100644 index 28c9d0b2e..000000000 --- a/lib/cereal-1.3.0/unittests/array.cpp +++ /dev/null @@ -1,52 +0,0 @@ -/* - Copyright (c) 2014, Randolph Voorhies, Shane Grant - All rights reserved. - - Redistribution and use in source and binary forms, with or without - modification, are permitted provided that the following conditions are met: - * Redistributions of source code must retain the above copyright - notice, this list of conditions and the following disclaimer. - * Redistributions in binary form must reproduce the above copyright - notice, this list of conditions and the following disclaimer in the - documentation and/or other materials provided with the distribution. - * Neither the name of cereal nor the - names of its contributors may be used to endorse or promote products - derived from this software without specific prior written permission. - - THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND - ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED - WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE - DISCLAIMED. IN NO EVENT SHALL RANDOLPH VOORHIES AND SHANE GRANT BE LIABLE FOR ANY - DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES - (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; - LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND - ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT - (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS - SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. -*/ -#define DOCTEST_CONFIG_IMPLEMENT_WITH_MAIN -#include "array.hpp" - -TEST_SUITE_BEGIN("array"); - -TEST_CASE("binary_array") -{ - test_array(); -} - -TEST_CASE("portable_binary_array") -{ - test_array(); -} - -TEST_CASE("xml_array") -{ - test_array(); -} - -TEST_CASE("json_array") -{ - test_array(); -} - -TEST_SUITE_END(); diff --git a/lib/cereal-1.3.0/unittests/array.hpp b/lib/cereal-1.3.0/unittests/array.hpp deleted file mode 100644 index 766225b21..000000000 --- a/lib/cereal-1.3.0/unittests/array.hpp +++ /dev/null @@ -1,95 +0,0 @@ -/* - Copyright (c) 2014, Randolph Voorhies, Shane Grant - All rights reserved. - - Redistribution and use in source and binary forms, with or without - modification, are permitted provided that the following conditions are met: - * Redistributions of source code must retain the above copyright - notice, this list of conditions and the following disclaimer. - * Redistributions in binary form must reproduce the above copyright - notice, this list of conditions and the following disclaimer in the - documentation and/or other materials provided with the distribution. - * Neither the name of cereal nor the - names of its contributors may be used to endorse or promote products - derived from this software without specific prior written permission. - - THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND - ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED - WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE - DISCLAIMED. IN NO EVENT SHALL RANDOLPH VOORHIES AND SHANE GRANT BE LIABLE FOR ANY - DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES - (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; - LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND - ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT - (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS - SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. -*/ -#ifndef CEREAL_TEST_ARRAY_H_ -#define CEREAL_TEST_ARRAY_H_ -#include "common.hpp" - -template inline -void test_array() -{ - std::random_device rd; - std::mt19937 gen(rd()); - - for(int ii=0; ii<100; ++ii) - { - std::array o_podarray; - for(auto & elem : o_podarray) - elem = random_value(gen); - - std::array o_iserarray; - for(auto & elem : o_iserarray) - elem = StructInternalSerialize( random_value(gen), random_value(gen) ); - - std::array o_isplarray; - for(auto & elem : o_isplarray) - elem = StructInternalSplit( random_value(gen), random_value(gen) ); - - std::array o_eserarray; - for(auto & elem : o_eserarray) - elem = StructExternalSerialize( random_value(gen), random_value(gen) ); - - std::array o_esplarray; - for(auto & elem : o_esplarray) - elem = StructExternalSplit( random_value(gen), random_value(gen) ); - - std::ostringstream os; - { - OArchive oar(os); - - oar(o_podarray); - oar(o_iserarray); - oar(o_isplarray); - oar(o_eserarray); - oar(o_esplarray); - } - - std::array i_podarray; - std::array i_iserarray; - std::array i_isplarray; - std::array i_eserarray; - std::array i_esplarray; - - std::istringstream is(os.str()); - { - IArchive iar(is); - - iar(i_podarray); - iar(i_iserarray); - iar(i_isplarray); - iar(i_eserarray); - iar(i_esplarray); - } - - check_collection( i_podarray, o_podarray ); - check_collection( i_iserarray, o_iserarray ); - check_collection( i_isplarray, o_isplarray ); - check_collection( i_eserarray, o_eserarray ); - check_collection( i_esplarray, o_esplarray ); - } -} - -#endif // CEREAL_TEST_ARRAY_H_ diff --git a/lib/cereal-1.3.0/unittests/atomic.cpp b/lib/cereal-1.3.0/unittests/atomic.cpp deleted file mode 100644 index a6e789b74..000000000 --- a/lib/cereal-1.3.0/unittests/atomic.cpp +++ /dev/null @@ -1,52 +0,0 @@ -/* - Copyright (c) 2014, Randolph Voorhies, Shane Grant - All rights reserved. - - Redistribution and use in source and binary forms, with or without - modification, are permitted provided that the following conditions are met: - * Redistributions of source code must retain the above copyright - notice, this list of conditions and the following disclaimer. - * Redistributions in binary form must reproduce the above copyright - notice, this list of conditions and the following disclaimer in the - documentation and/or other materials provided with the distribution. - * Neither the name of cereal nor the - names of its contributors may be used to endorse or promote products - derived from this software without specific prior written permission. - - THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND - ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED - WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE - DISCLAIMED. IN NO EVENT SHALL RANDOLPH VOORHIES AND SHANE GRANT BE LIABLE FOR ANY - DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES - (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; - LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND - ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT - (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS - SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. -*/ -#define DOCTEST_CONFIG_IMPLEMENT_WITH_MAIN -#include "atomic.hpp" - -TEST_SUITE_BEGIN("atomic"); - -TEST_CASE("binary_atomic") -{ - test_atomic(); -} - -TEST_CASE("portable_binary_atomic") -{ - test_atomic(); -} - -TEST_CASE("xml_atomic") -{ - test_atomic(); -} - -TEST_CASE("json_atomic") -{ - test_atomic(); -} - -TEST_SUITE_END(); diff --git a/lib/cereal-1.3.0/unittests/atomic.hpp b/lib/cereal-1.3.0/unittests/atomic.hpp deleted file mode 100644 index 243a20243..000000000 --- a/lib/cereal-1.3.0/unittests/atomic.hpp +++ /dev/null @@ -1,170 +0,0 @@ - -/* - Copyright (c) 2014, Randolph Voorhies, Shane Grant - All rights reserved. - - Redistribution and use in source and binary forms, with or without - modification, are permitted provided that the following conditions are met: - * Redistributions of source code must retain the above copyright - notice, this list of conditions and the following disclaimer. - * Redistributions in binary form must reproduce the above copyright - notice, this list of conditions and the following disclaimer in the - documentation and/or other materials provided with the distribution. - * Neither the name of cereal nor the - names of its contributors may be used to endorse or promote products - derived from this software without specific prior written permission. - - THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND - ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED - WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE - DISCLAIMED. IN NO EVENT SHALL RANDOLPH VOORHIES AND SHANE GRANT BE LIABLE FOR ANY - DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES - (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; - LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND - ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT - (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS - SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. -*/ -#include "common.hpp" - -#define MAKE_TEST_HELPER_FUNCS(t) \ -bool operator==(t const & l, t const & r) \ -{ return l.x == r.x; } \ -inline std::ostream& operator<<(std::ostream&os, t const & s) \ -{ \ - os << "[x: " << s.x << "]"; \ - return os; \ -} - -struct TrivialISER -{ - int x; - - template - void serialize( Archive & ar ) - { ar( x ); } -}; - -MAKE_TEST_HELPER_FUNCS(TrivialISER) - -struct TrivialISPL -{ - int x; - - template - void load( Archive & ar ) - { ar( x ); } - - template - void save( Archive & ar ) const - { ar( x ); } -}; - -MAKE_TEST_HELPER_FUNCS(TrivialISPL) - -struct TrivialESER -{ - int x; -}; - -template -void serialize( Archive & ar, TrivialESER & t ) -{ ar( t.x ); } - -MAKE_TEST_HELPER_FUNCS(TrivialESER) - -struct TrivialESPL -{ - int x; -}; - -template -void load( Archive & ar, TrivialESPL & t ) -{ ar( t.x ); } - -template -void save( Archive & ar, TrivialESPL const & t ) -{ ar( t.x ); } - -MAKE_TEST_HELPER_FUNCS(TrivialESPL) -#undef MAKE_TEST_HELPER_FUNCS - -template -void test_atomic() -{ - std::random_device rd; - std::mt19937 gen(rd()); - - for(int ii=0; ii<100; ++ii) - { - std::atomic o_ab(random_value(gen) % 2 ? true : false); - std::atomic o_asc(random_value(gen)); - std::atomic o_aus(random_value(gen)); - std::atomic o_asi(random_value(gen)); - std::atomic o_asl(random_value(gen)); - std::atomic o_aull(random_value(gen)); - std::atomic o_ad(random_value(gen)); - std::atomic o_iser{{random_value(gen)}}; - std::atomic o_ispl{{random_value(gen)}}; - std::atomic o_eser{{random_value(gen)}}; - std::atomic o_espl{{random_value(gen)}}; - - std::ostringstream os; - { - OArchive oar(os); - - oar(o_ab); - oar(o_asc); - oar(o_aus); - oar(o_asi); - oar(o_asl); - oar(o_aull); - oar(o_ad); - oar(o_iser); - oar(o_ispl); - oar(o_eser); - oar(o_espl); - } - - decltype(o_ab) i_ab; - decltype(o_asc) i_asc; - decltype(o_aus) i_aus; - decltype(o_asi) i_asi; - decltype(o_asl) i_asl; - decltype(o_aull) i_aull; - decltype(o_ad) i_ad; - decltype(o_iser) i_iser; - decltype(o_ispl) i_ispl; - decltype(o_eser) i_eser; - decltype(o_espl) i_espl; - - std::istringstream is(os.str()); - { - IArchive iar(is); - - iar(i_ab); - iar(i_asc); - iar(i_aus); - iar(i_asi); - iar(i_asl); - iar(i_aull); - iar(i_ad); - iar(i_iser); - iar(i_ispl); - iar(i_eser); - iar(i_espl); - } - - CHECK_EQ(o_ab.load(), i_ab.load()); - CHECK_EQ(o_asc.load(), i_asc.load()); - CHECK_EQ(o_aus.load(), i_aus.load()); - CHECK_EQ(o_asi.load(), i_asi.load()); - CHECK_EQ(o_asl.load(), i_asl.load()); - CHECK_EQ(o_aull.load(), i_aull.load()); - CHECK_EQ(o_ad.load(), doctest::Approx(i_ad.load()).epsilon(1e-5L)); - CHECK_EQ(i_iser.load(), o_iser.load()); - CHECK_EQ(i_ispl.load(), o_ispl.load()); - CHECK_EQ(i_eser.load(), o_eser.load()); - CHECK_EQ(i_espl.load(), o_espl.load()); - } -} diff --git a/lib/cereal-1.3.0/unittests/basic_string.cpp b/lib/cereal-1.3.0/unittests/basic_string.cpp deleted file mode 100644 index 3a16f61f8..000000000 --- a/lib/cereal-1.3.0/unittests/basic_string.cpp +++ /dev/null @@ -1,171 +0,0 @@ -/* - Copyright (c) 2014, Randolph Voorhies, Shane Grant - All rights reserved. - - Redistribution and use in source and binary forms, with or without - modification, are permitted provided that the following conditions are met: - * Redistributions of source code must retain the above copyright - notice, this list of conditions and the following disclaimer. - * Redistributions in binary form must reproduce the above copyright - notice, this list of conditions and the following disclaimer in the - documentation and/or other materials provided with the distribution. - * Neither the name of cereal nor the - names of its contributors may be used to endorse or promote products - derived from this software without specific prior written permission. - - THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND - ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED - WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE - DISCLAIMED. IN NO EVENT SHALL RANDOLPH VOORHIES AND SHANE GRANT BE LIABLE FOR ANY - DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES - (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; - LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND - ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT - (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS - SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. -*/ -#define DOCTEST_CONFIG_IMPLEMENT_WITH_MAIN -#include "basic_string.hpp" - -TEST_SUITE_BEGIN("basic_string"); - -TEST_CASE("binary_string") -{ - test_string_all(); -} - -TEST_CASE("portable_binary_string") -{ - test_string_all(); -} - -TEST_CASE("xml_string_basic") -{ - test_string_basic(); -} - -TEST_CASE("json_string_basic") -{ - test_string_basic(); -} - -template -void test_ws_in_out(Out const & o_value_with_ws) -{ - std::ostringstream os; - { - OArchive oar(os); - oar(o_value_with_ws); - } - - In i_value_with_ws; - - std::istringstream is(os.str()); - { - IArchive iar(is); - iar(i_value_with_ws); - } - - CHECK(i_value_with_ws == o_value_with_ws); -} - -TEST_CASE("xml_string_issue109") -{ - char strings[][20] = { - "some text", - "some text ", - " some text", - " some text ", - " ", - " text ", - " ]]> ", - " > > ]]> ", - " < <]>] < ", - " & & " - }; - - for( size_t i=0; i<( sizeof( strings ) / sizeof( strings[0] ) ); ++i ) - { - std::basic_string o_string = strings[i]; - - test_ws_in_out( o_string ); - } -} - -TEST_CASE("xml_char_issue109") -{ - uint8_t chars[] = { - ' ', - '\t', - '\n', - '\r', - '&', - '>', - '<', - '\'', - '"', - '!', - '|' - }; - - for( size_t i=0; i<( sizeof( chars ) / sizeof( chars[0] ) ); ++i ) - { - test_ws_in_out( chars[i] ); - } - - for( size_t i=0; i<( sizeof( chars ) / sizeof( chars[0] ) ); ++i ) - { - test_ws_in_out( int8_t( chars[i] ) ); - } - - for( size_t i=0; i<( sizeof( chars ) / sizeof( chars[0] ) ); ++i ) - { - test_ws_in_out( char( chars[i] ) ); - } -} - -template -void test_ws_in_out_array(Out const (&o_a_value_with_ws)[Nb]) -{ - std::ostringstream os; - { - OArchive oar(os); - for (const auto& o_value_with_ws : o_a_value_with_ws) - { - oar(o_value_with_ws); - } - } - - In i_a_value_with_ws[Nb]; - - std::istringstream is(os.str()); - { - IArchive iar(is); - for (In& i_value_with_ws : i_a_value_with_ws) - { - iar(i_value_with_ws); - } - } - - for (size_t uiIndex = 0; uiIndex < Nb; ++uiIndex) - { - CHECK(i_a_value_with_ws[uiIndex] == o_a_value_with_ws[uiIndex]); - } -} - -TEST_CASE("xml_string_issue_consecutive_calls") -{ - std::string strings[] = { - "some text", - " some text", - " some text ", - "Long text without ws at the end", - "some text ", - " some text", - " some text ", - }; - - test_ws_in_out_array(strings); -} - -TEST_SUITE_END(); diff --git a/lib/cereal-1.3.0/unittests/basic_string.hpp b/lib/cereal-1.3.0/unittests/basic_string.hpp deleted file mode 100644 index 5ee37aac1..000000000 --- a/lib/cereal-1.3.0/unittests/basic_string.hpp +++ /dev/null @@ -1,114 +0,0 @@ -/* - Copyright (c) 2014, Randolph Voorhies, Shane Grant - All rights reserved. - - Redistribution and use in source and binary forms, with or without - modification, are permitted provided that the following conditions are met: - * Redistributions of source code must retain the above copyright - notice, this list of conditions and the following disclaimer. - * Redistributions in binary form must reproduce the above copyright - notice, this list of conditions and the following disclaimer in the - documentation and/or other materials provided with the distribution. - * Neither the name of cereal nor the - names of its contributors may be used to endorse or promote products - derived from this software without specific prior written permission. - - THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND - ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED - WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE - DISCLAIMED. IN NO EVENT SHALL RANDOLPH VOORHIES AND SHANE GRANT BE LIABLE FOR ANY - DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES - (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; - LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND - ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT - (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS - SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. -*/ -#ifndef CEREAL_TEST_BASIC_STRING_H_ -#define CEREAL_TEST_BASIC_STRING_H_ -#include "common.hpp" - -template inline -void test_string_basic() -{ - std::random_device rd; - std::mt19937 gen(rd()); - - for(size_t i=0; i<100; ++i) - { - std::basic_string o_string = random_basic_string(gen); - std::basic_string o_string2 = ""; - std::basic_string o_string3; - - std::ostringstream os; - { - OArchive oar(os); - oar(o_string); - oar(o_string2); - oar(o_string3); - } - - std::basic_string i_string; - std::basic_string i_string2; - std::basic_string i_string3; - - std::istringstream is(os.str()); - { - IArchive iar(is); - - iar(i_string); - iar(i_string2); - iar(i_string3); - } - - CHECK_EQ(i_string, o_string); - CHECK_EQ(i_string2, o_string2); - CHECK_EQ(i_string3, o_string3); - } -} - -template inline -void test_string_all() -{ - std::random_device rd; - std::mt19937 gen(rd()); - - for(size_t i=0; i<100; ++i) - { - std::basic_string o_string = random_basic_string(gen); - std::basic_string o_wstring = random_basic_string(gen); - std::basic_string o_u16string = random_basic_string(gen); - std::basic_string o_u32string = random_basic_string(gen); - - std::ostringstream os; - { - OArchive oar(os); - oar(o_string); - oar(o_wstring); - oar(o_u16string); - oar(o_u32string); - } - - std::basic_string i_string; - std::basic_string i_wstring; - std::basic_string i_u16string; - std::basic_string i_u32string; - - std::istringstream is(os.str()); - { - IArchive iar(is); - - iar(i_string); - iar(i_wstring); - iar(i_u16string); - iar(i_u32string); - } - - CHECK_EQ(i_string, o_string); - check_collection( i_wstring, o_wstring ); - check_collection( i_u16string, o_u16string ); - check_collection( i_u32string, o_u32string ); - } -} - -#endif // CEREAL_TEST_BASIC_STRING_H_ diff --git a/lib/cereal-1.3.0/unittests/bitset.cpp b/lib/cereal-1.3.0/unittests/bitset.cpp deleted file mode 100644 index 34e883df8..000000000 --- a/lib/cereal-1.3.0/unittests/bitset.cpp +++ /dev/null @@ -1,52 +0,0 @@ -/* - Copyright (c) 2014, Randolph Voorhies, Shane Grant - All rights reserved. - - Redistribution and use in source and binary forms, with or without - modification, are permitted provided that the following conditions are met: - * Redistributions of source code must retain the above copyright - notice, this list of conditions and the following disclaimer. - * Redistributions in binary form must reproduce the above copyright - notice, this list of conditions and the following disclaimer in the - documentation and/or other materials provided with the distribution. - * Neither the name of cereal nor the - names of its contributors may be used to endorse or promote products - derived from this software without specific prior written permission. - - THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND - ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED - WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE - DISCLAIMED. IN NO EVENT SHALL RANDOLPH VOORHIES AND SHANE GRANT BE LIABLE FOR ANY - DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES - (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; - LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND - ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT - (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS - SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. -*/ -#define DOCTEST_CONFIG_IMPLEMENT_WITH_MAIN -#include "bitset.hpp" - -TEST_SUITE_BEGIN("bitset"); - -TEST_CASE("binary_bitset") -{ - test_bitset(); -} - -TEST_CASE("portable_binary_bitset") -{ - test_bitset(); -} - -TEST_CASE("xml_bitset") -{ - test_bitset(); -} - -TEST_CASE("json_bitset") -{ - test_bitset(); -} - -TEST_SUITE_END(); diff --git a/lib/cereal-1.3.0/unittests/bitset.hpp b/lib/cereal-1.3.0/unittests/bitset.hpp deleted file mode 100644 index 09f597cf3..000000000 --- a/lib/cereal-1.3.0/unittests/bitset.hpp +++ /dev/null @@ -1,87 +0,0 @@ -/* - Copyright (c) 2014, Randolph Voorhies, Shane Grant - All rights reserved. - - Redistribution and use in source and binary forms, with or without - modification, are permitted provided that the following conditions are met: - * Redistributions of source code must retain the above copyright - notice, this list of conditions and the following disclaimer. - * Redistributions in binary form must reproduce the above copyright - notice, this list of conditions and the following disclaimer in the - documentation and/or other materials provided with the distribution. - * Neither the name of cereal nor the - names of its contributors may be used to endorse or promote products - derived from this software without specific prior written permission. - - THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND - ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED - WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE - DISCLAIMED. IN NO EVENT SHALL RANDOLPH VOORHIES AND SHANE GRANT BE LIABLE FOR ANY - DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES - (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; - LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND - ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT - (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS - SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. -*/ -#ifndef CEREAL_TEST_BITSET_H_ -#define CEREAL_TEST_BITSET_H_ -#include "common.hpp" - -template inline -void test_bitset() -{ - std::random_device rd; - std::mt19937 gen(rd()); - - auto rng32 = [&](){ return random_binary_string<32>( gen ); }; - auto rng65 = [&](){ return random_binary_string<65>( gen ); }; - auto rng256 = [&](){ return random_binary_string<256>( gen ); }; - auto rng512 = [&](){ return random_binary_string<512>( gen ); }; - - for(int ii=0; ii<100; ++ii) - { - std::bitset<32> o_bit32( rng32() ); - std::bitset<65> o_bit65( rng65() ); - std::bitset<256> o_bit256( rng256() ); - std::bitset<512> o_bit512( rng512() ); - std::bitset<32> o_bit32_low( 0 ); - - std::ostringstream os; - { - OArchive oar(os); - - oar(o_bit32); - oar(o_bit65); - oar(o_bit256); - oar(o_bit512); - oar(o_bit32_low); - } - - std::bitset<32> i_bit32; - std::bitset<65> i_bit65; - std::bitset<256> i_bit256; - std::bitset<512> i_bit512; - std::bitset<32> i_bit32_low( 0xffffffff ); - - std::istringstream is(os.str()); - { - IArchive iar(is); - - iar(i_bit32); - iar(i_bit65); - iar(i_bit256); - iar(i_bit512); - iar(i_bit32_low); - } - - CHECK_EQ( o_bit32, i_bit32 ); - CHECK_EQ( o_bit65, i_bit65 ); - CHECK_EQ( o_bit256, i_bit256 ); - CHECK_EQ( o_bit512, i_bit512 ); - - CHECK_EQ( o_bit32_low, i_bit32_low ); - } -} - -#endif // CEREAL_TEST_BITSET_H_ diff --git a/lib/cereal-1.3.0/unittests/boost/CMakeLists.txt b/lib/cereal-1.3.0/unittests/boost/CMakeLists.txt deleted file mode 100644 index 3c9b110ed..000000000 --- a/lib/cereal-1.3.0/unittests/boost/CMakeLists.txt +++ /dev/null @@ -1,38 +0,0 @@ -file(GLOB TESTS RELATIVE ${CMAKE_CURRENT_SOURCE_DIR} *.cpp) - -# Build all of the non-special tests -foreach(TEST_SOURCE ${TESTS}) - message(STATUS ${TEST_SOURCE}) - - string(REPLACE ".cpp" "" TEST_TARGET "${TEST_SOURCE}") - set(TEST_TARGET "test_${TEST_TARGET}") - - add_executable(${TEST_TARGET} ${TEST_SOURCE}) - target_link_libraries(${TEST_TARGET} ${CEREAL_THREAD_LIBS}) - add_test("${TEST_TARGET}" "${TEST_TARGET}") - - # If we are on a 64-bit machine, create an extra 32-bit version of the test if portability testing is enabled - if((NOT MSVC) AND (${CMAKE_SIZEOF_VOID_P} EQUAL 8) AND (NOT SKIP_PORTABILITY_TEST)) - add_executable(${TEST_TARGET}_32 ${TEST_SOURCE}) - set_target_properties(${TEST_TARGET}_32 PROPERTIES - COMPILE_FLAGS "-m32" LINK_FLAGS "-m32") - add_test("${TEST_TARGET}_32" "${TEST_TARGET}_32") - endif() - -endforeach() - -if(NOT MSVC) - # add tests to coverage - foreach(TEST_SOURCE ${TESTS}) - string(REPLACE ".cpp" "" COVERAGE_TARGET "${TEST_SOURCE}") - set(COVERAGE_TARGET "coverage_${COVERAGE_TARGET}") - - add_dependencies(coverage ${COVERAGE_TARGET}) - - add_executable(${COVERAGE_TARGET} EXCLUDE_FROM_ALL ${TEST_SOURCE}) - set_target_properties(${COVERAGE_TARGET} PROPERTIES COMPILE_FLAGS "-coverage") - set_target_properties(${COVERAGE_TARGET} PROPERTIES LINK_FLAGS "-coverage") - set_target_properties(${COVERAGE_TARGET} PROPERTIES RUNTIME_OUTPUT_DIRECTORY "${CMAKE_BINARY_DIR}/coverage") - target_link_libraries(${COVERAGE_TARGET} ${CEREAL_THREAD_LIBS}) - endforeach() -endif(NOT MSVC) diff --git a/lib/cereal-1.3.0/unittests/boost/boost_variant.cpp b/lib/cereal-1.3.0/unittests/boost/boost_variant.cpp deleted file mode 100644 index 2e00b1955..000000000 --- a/lib/cereal-1.3.0/unittests/boost/boost_variant.cpp +++ /dev/null @@ -1,52 +0,0 @@ -/* - Copyright (c) 2015, Kyle Fleming - All rights reserved. - - Redistribution and use in source and binary forms, with or without - modification, are permitted provided that the following conditions are met: - * Redistributions of source code must retain the above copyright - notice, this list of conditions and the following disclaimer. - * Redistributions in binary form must reproduce the above copyright - notice, this list of conditions and the following disclaimer in the - documentation and/or other materials provided with the distribution. - * Neither the name of cereal nor the - names of its contributors may be used to endorse or promote products - derived from this software without specific prior written permission. - - THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND - ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED - WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE - DISCLAIMED. IN NO EVENT SHALL RANDOLPH VOORHIES AND SHANE GRANT BE LIABLE FOR ANY - DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES - (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; - LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND - ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT - (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS - SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. -*/ -#define DOCTEST_CONFIG_IMPLEMENT_WITH_MAIN -#include "boost_variant.hpp" - -TEST_SUITE_BEGIN("boost_variant"); - -TEST_CASE("binary_boost_variant") -{ - test_boost_variant(); -} - -TEST_CASE("portable_binary_boost_variant") -{ - test_boost_variant(); -} - -TEST_CASE("xml_boost_variant") -{ - test_boost_variant(); -} - -TEST_CASE("json_boost_variant") -{ - test_boost_variant(); -} - -TEST_SUITE_END(); diff --git a/lib/cereal-1.3.0/unittests/boost/boost_variant.hpp b/lib/cereal-1.3.0/unittests/boost/boost_variant.hpp deleted file mode 100644 index 674150104..000000000 --- a/lib/cereal-1.3.0/unittests/boost/boost_variant.hpp +++ /dev/null @@ -1,105 +0,0 @@ -/* - Copyright (c) 2015, Kyle Fleming - All rights reserved. - - Redistribution and use in source and binary forms, with or without - modification, are permitted provided that the following conditions are met: - * Redistributions of source code must retain the above copyright - notice, this list of conditions and the following disclaimer. - * Redistributions in binary form must reproduce the above copyright - notice, this list of conditions and the following disclaimer in the - documentation and/or other materials provided with the distribution. - * Neither the name of cereal nor the - names of its contributors may be used to endorse or promote products - derived from this software without specific prior written permission. - - THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND - ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED - WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE - DISCLAIMED. IN NO EVENT SHALL RANDOLPH VOORHIES AND SHANE GRANT BE LIABLE FOR ANY - DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES - (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; - LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND - ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT - (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS - SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. -*/ -#ifndef CEREAL_TEST_BOOST_VARIANT_H_ -#define CEREAL_TEST_BOOST_VARIANT_H_ - -#include "../common.hpp" -#include -#include - -struct NonDefaultConstructible -{ - NonDefaultConstructible(int i) : index(i) - {} - - template - void CEREAL_SERIALIZE_FUNCTION_NAME( Archive & ar ) - { - ar( index ); - } - int index; -}; - -namespace cereal -{ -template <> struct LoadAndConstruct -{ - template - static void load_and_construct( Archive & ar, cereal::construct & construct ) - { - int i; - ar( i ); - construct( i ); - } -}; -} // end namespace cereal - -template inline -void test_boost_variant() -{ - std::random_device rd; - std::mt19937 gen(rd()); - - using VariantType = boost::variant; - - VariantType o_bv1 = random_value(gen); - VariantType o_bv2 = random_value(gen); - VariantType o_bv3 = random_basic_string(gen); - VariantType o_bv4 = NonDefaultConstructible(random_value(gen)); - - std::ostringstream os; - { - OArchive oar(os); - - oar(o_bv1); - oar(o_bv2); - oar(o_bv3); - oar(o_bv4); - } - - decltype(o_bv1) i_bv1; - decltype(o_bv2) i_bv2; - decltype(o_bv3) i_bv3; - decltype(o_bv4) i_bv4; - - std::istringstream is(os.str()); - { - IArchive iar(is); - - iar(i_bv1); - iar(i_bv2); - iar(i_bv3); - iar(i_bv4); - } - - CHECK_EQ( boost::get(i_bv1), boost::get(o_bv1) ); - CHECK_EQ( boost::get(i_bv2), doctest::Approx(boost::get(o_bv2)).epsilon(1e-5) ); - CHECK_EQ( boost::get(i_bv3), boost::get(o_bv3) ); - CHECK_EQ( boost::get(i_bv4).index, boost::get(o_bv4).index ); -} - -#endif // CEREAL_TEST_BOOST_VARIANT_H_ diff --git a/lib/cereal-1.3.0/unittests/chrono.cpp b/lib/cereal-1.3.0/unittests/chrono.cpp deleted file mode 100644 index 4d9f18cfe..000000000 --- a/lib/cereal-1.3.0/unittests/chrono.cpp +++ /dev/null @@ -1,52 +0,0 @@ -/* - Copyright (c) 2014, Randolph Voorhies, Shane Grant - All rights reserved. - - Redistribution and use in source and binary forms, with or without - modification, are permitted provided that the following conditions are met: - * Redistributions of source code must retain the above copyright - notice, this list of conditions and the following disclaimer. - * Redistributions in binary form must reproduce the above copyright - notice, this list of conditions and the following disclaimer in the - documentation and/or other materials provided with the distribution. - * Neither the name of cereal nor the - names of its contributors may be used to endorse or promote products - derived from this software without specific prior written permission. - - THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND - ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED - WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE - DISCLAIMED. IN NO EVENT SHALL RANDOLPH VOORHIES AND SHANE GRANT BE LIABLE FOR ANY - DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES - (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; - LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND - ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT - (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS - SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. -*/ -#define DOCTEST_CONFIG_IMPLEMENT_WITH_MAIN -#include "chrono.hpp" - -TEST_SUITE_BEGIN("chrono"); - -TEST_CASE("binary_chrono") -{ - test_chrono(); -} - -TEST_CASE("portable_binary_chrono") -{ - test_chrono(); -} - -TEST_CASE("xml_chrono") -{ - test_chrono(); -} - -TEST_CASE("json_chrono") -{ - test_chrono(); -} - -TEST_SUITE_END(); diff --git a/lib/cereal-1.3.0/unittests/chrono.hpp b/lib/cereal-1.3.0/unittests/chrono.hpp deleted file mode 100644 index 3e66623a5..000000000 --- a/lib/cereal-1.3.0/unittests/chrono.hpp +++ /dev/null @@ -1,105 +0,0 @@ -/* - Copyright (c) 2014, Randolph Voorhies, Shane Grant - All rights reserved. - - Redistribution and use in source and binary forms, with or without - modification, are permitted provided that the following conditions are met: - * Redistributions of source code must retain the above copyright - notice, this list of conditions and the following disclaimer. - * Redistributions in binary form must reproduce the above copyright - notice, this list of conditions and the following disclaimer in the - documentation and/or other materials provided with the distribution. - * Neither the name of cereal nor the - names of its contributors may be used to endorse or promote products - derived from this software without specific prior written permission. - - THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND - ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED - WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE - DISCLAIMED. IN NO EVENT SHALL RANDOLPH VOORHIES AND SHANE GRANT BE LIABLE FOR ANY - DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES - (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; - LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND - ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT - (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS - SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. -*/ -#ifndef CEREAL_TEST_CHRONO_H_ -#define CEREAL_TEST_CHRONO_H_ - -#include "common.hpp" - -template inline -void test_chrono() -{ - for(int ii=0; ii<100; ++ii) - { - auto o_timePoint1 = std::chrono::system_clock::now(); - #ifndef CEREAL_OLDER_GCC - auto o_timePoint2 = std::chrono::steady_clock::now(); - #endif // CEREAL_OLDER_GCC - auto o_timePoint3 = std::chrono::high_resolution_clock::now(); - - auto o_duration1 = std::chrono::system_clock::now() - o_timePoint1; - #ifndef CEREAL_OLDER_GCC - auto o_duration2 = std::chrono::steady_clock::now() - o_timePoint2; - #endif // CEREAL_OLDER_GCC - auto o_duration3 = std::chrono::high_resolution_clock::now() - o_timePoint3; - - std::ostringstream os; - { - OArchive oar(os); - - oar(o_timePoint1); - #ifndef CEREAL_OLDER_GCC - oar(o_timePoint2); - #endif // CEREAL_OLDER_GCC - oar(o_timePoint3); - oar(o_duration1); - #ifndef CEREAL_OLDER_GCC - oar(o_duration2); - #endif // CEREAL_OLDER_GCC - oar(o_duration3); - } - - decltype(o_timePoint1) i_timePoint1; - #ifndef CEREAL_OLDER_GCC - decltype(o_timePoint2) i_timePoint2; - #endif // CEREAL_OLDER_GCC - decltype(o_timePoint3) i_timePoint3; - decltype(o_duration1) i_duration1; - #ifndef CEREAL_OLDER_GCC - decltype(o_duration2) i_duration2; - #endif // CEREAL_OLDER_GCC - decltype(o_duration3) i_duration3; - - std::istringstream is(os.str()); - { - IArchive iar(is); - - iar(i_timePoint1); - #ifndef CEREAL_OLDER_GCC - iar(i_timePoint2); - #endif // CEREAL_OLDER_GCC - iar(i_timePoint3); - iar(i_duration1); - #ifndef CEREAL_OLDER_GCC - iar(i_duration2); - #endif // CEREAL_OLDER_GCC - iar(i_duration3); - } - - CHECK_EQ( o_timePoint1, i_timePoint1 ); - #ifndef CEREAL_OLDER_GCC - CHECK_EQ( o_timePoint2, i_timePoint2 ); - #endif // CEREAL_OLDER_GCC - CHECK_EQ( o_timePoint3, i_timePoint3 ); - CHECK_EQ( o_duration1, i_duration1 ); - #ifndef CEREAL_OLDER_GCC - CHECK_EQ( o_duration2, i_duration2 ); - #endif // CEREAL_OLDER_GCC - CHECK_EQ( o_duration3, i_duration3 ); - } -} - -#endif // CEREAL_TEST_CHRONO_H_ diff --git a/lib/cereal-1.3.0/unittests/cmake-config-module.cmake b/lib/cereal-1.3.0/unittests/cmake-config-module.cmake deleted file mode 100644 index 1b2f46420..000000000 --- a/lib/cereal-1.3.0/unittests/cmake-config-module.cmake +++ /dev/null @@ -1,123 +0,0 @@ -if(CMAKE_VERSION LESS 3.0) - message(FATAL_ERROR "Cereal can't be installed with CMake < 3.0") -endif() - -get_filename_component(BINARY_DIR ${CMAKE_CURRENT_LIST_DIR}/../build ABSOLUTE) -get_filename_component(INSTALL_DIR ${CMAKE_CURRENT_LIST_DIR}/../out ABSOLUTE) - -# cmake configure step for cereal -file(MAKE_DIRECTORY ${BINARY_DIR}/cereal) -execute_process( - COMMAND ${CMAKE_COMMAND} - -DJUST_INSTALL_CEREAL=1 - -DCMAKE_INSTALL_PREFIX=${INSTALL_DIR} - ${CMAKE_CURRENT_LIST_DIR}/.. - WORKING_DIRECTORY ${BINARY_DIR}/cereal - RESULT_VARIABLE result -) -if(result) - message(FATAL_ERROR "Cereal cmake configure-step failed") -endif() - -# cmake install cereal -execute_process( - COMMAND ${CMAKE_COMMAND} - --build ${BINARY_DIR}/cereal - --target install - RESULT_VARIABLE result -) -if(result) - message(FATAL_ERROR "Cereal cmake install-step failed") -endif() - -# create test project sources -file(WRITE ${BINARY_DIR}/test_source/CMakeLists.txt " - cmake_minimum_required(VERSION ${CMAKE_VERSION}) - project(cereal-test-config-module) - if(NOT MSVC) - if(CMAKE_VERSION VERSION_LESS 3.1) - set(CMAKE_CXX_FLAGS \"-std=c++11 \${CMAKE_CXX_FLAGS}\") - else() - set(CMAKE_CXX_STANDARD 11) - set(CMAKE_CXX_STANDARD_REQUIRED ON) - endif() - endif() - find_package(cereal REQUIRED) - add_executable(cereal-test-config-module main.cpp) - target_link_libraries(cereal-test-config-module cereal) - enable_testing() - add_test(test-cereal-test-config-module cereal-test-config-module) -") -file(WRITE ${BINARY_DIR}/test_source/main.cpp " - #include - #include - #include - struct MyData - { - int x = 0, y = 0, z = 0; - void set() { x = 1; y = 2; z = 3; } - bool is_set() const { return x == 1 && y == 2 && z == 3; } - - // This method lets cereal know which data members to serialize - template - void serialize(Archive & archive) - { - archive( x, y, z ); // serialize things by passing them to the archive - } - }; - int main() - { - std::stringstream ss; // any stream can be used - - { - cereal::BinaryOutputArchive oarchive(ss); // Create an output archive - - MyData m1, m2, m3; - m1.set(); - m2.set(); - m3.set(); - oarchive(m1, m2, m3); // Write the data to the archive - } - - { - cereal::BinaryInputArchive iarchive(ss); // Create an input archive - - MyData m1, m2, m3; - iarchive(m1, m2, m3); // Read the data from the archive - - return (m1.is_set() && m2.is_set() && m3.is_set()) - ? EXIT_SUCCESS : EXIT_FAILURE; - } - }" -) -file(MAKE_DIRECTORY ${BINARY_DIR}/test) -execute_process( - COMMAND ${CMAKE_COMMAND} - -DCMAKE_PREFIX_PATH=${INSTALL_DIR} - ${BINARY_DIR}/test_source - WORKING_DIRECTORY ${BINARY_DIR}/test - RESULT_VARIABLE result -) -if(result) - message(FATAL_ERROR "Test cmake configure-step failed") -endif() - -# cmake install cereal -execute_process( - COMMAND ${CMAKE_COMMAND} - --build ${BINARY_DIR}/test - RESULT_VARIABLE result -) -if(result) - message(FATAL_ERROR "Test cmake build-step failed") -endif() - -execute_process( - COMMAND ${CMAKE_CTEST_COMMAND} - WORKING_DIRECTORY ${BINARY_DIR}/test - RESULT_VARIABLE result -) - -if(result) - message(FATAL_ERROR "Test run failed") -endif() diff --git a/lib/cereal-1.3.0/unittests/common.hpp b/lib/cereal-1.3.0/unittests/common.hpp deleted file mode 100644 index 90311971c..000000000 --- a/lib/cereal-1.3.0/unittests/common.hpp +++ /dev/null @@ -1,243 +0,0 @@ -/* - Copyright (c) 2014, Randolph Voorhies, Shane Grant - All rights reserved. - - Redistribution and use in source and binary forms, with or without - modification, are permitted provided that the following conditions are met: - * Redistributions of source code must retain the above copyright - notice, this list of conditions and the following disclaimer. - * Redistributions in binary form must reproduce the above copyright - notice, this list of conditions and the following disclaimer in the - documentation and/or other materials provided with the distribution. - * Neither the name of cereal nor the - names of its contributors may be used to endorse or promote products - derived from this software without specific prior written permission. - - THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND - ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED - WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE - DISCLAIMED. IN NO EVENT SHALL RANDOLPH VOORHIES AND SHANE GRANT BE LIABLE FOR ANY - DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES - (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; - LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND - ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT - (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS - SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. -*/ -#ifndef CEREAL_TEST_COMMON_H_ -#define CEREAL_TEST_COMMON_H_ - -#include -#include -#include -#include -#include -#include -#include -#include -#include -#include -#include -#include -#include -#include -#include -#include -#include -#include -#include -#include -#include - -#include -#include -#include -#include -#include -#include - -#include "doctest.h" - -namespace std -{ - // Ostream overload for std::pair - template inline - ::std::ostream & operator<<(::std::ostream & os, ::std::pair const & p) - { - os << "([" << p.first << "], [" << p.second << "])"; - return os; - } -} - -// Checks that collections have equal size and all elements are the same -template inline -void check_collection( T const & a, T const & b ) -{ - auto aIter = std::begin(a); - auto aEnd = std::end(a); - auto bIter = std::begin(b); - auto bEnd = std::end(b); - - CHECK_EQ( std::distance(aIter, aEnd), std::distance(bIter, bEnd) ); - - for( ; aIter != aEnd; ++aIter, ++bIter ) - CHECK_EQ( *aIter, *bIter ); -} - -template inline -void check_ptr_collection( T const & a, T const & b ) -{ - auto aIter = std::begin(a); - auto aEnd = std::end(a); - auto bIter = std::begin(b); - auto bEnd = std::end(b); - - CHECK_EQ( std::distance(aIter, aEnd), std::distance(bIter, bEnd) ); - - for( ; aIter != aEnd; ++aIter, ++bIter ) - CHECK_EQ( **aIter, **bIter ); -} - -// Random Number Generation =============================================== -template inline -typename std::enable_if::value, T>::type -random_value(std::mt19937 & gen) -{ return std::uniform_real_distribution(-10000.0, 10000.0)(gen); } - -template inline -typename std::enable_if::value && sizeof(T) != sizeof(char), T>::type -random_value(std::mt19937 & gen) -{ return std::uniform_int_distribution(std::numeric_limits::lowest(), std::numeric_limits::max())(gen); } - -template inline -typename std::enable_if::value && sizeof(T) == sizeof(char), T>::type -random_value(std::mt19937 & gen) -{ return static_cast( std::uniform_int_distribution(std::numeric_limits::lowest(), std::numeric_limits::max())(gen) ); } - -template inline -typename std::enable_if::value, std::string>::type -random_value(std::mt19937 & gen) -{ - std::string s(std::uniform_int_distribution(3, 30)(gen), ' '); - for(char & c : s) - c = static_cast( std::uniform_int_distribution( 'A', 'Z' )(gen) ); - return s; -} - -size_t random_index( size_t min, size_t max, std::mt19937 & gen ) -{ - return std::uniform_int_distribution( min, max )(gen); -} - -template inline -std::basic_string random_basic_string(std::mt19937 & gen) -{ - std::basic_string s(std::uniform_int_distribution(3, 30)(gen), ' '); - for(C & c : s) - c = static_cast( std::uniform_int_distribution( 'A', 'Z' )(gen) ); - return s; -} - -template inline -std::string random_binary_string(std::mt19937 & gen) -{ - std::string s(N, ' '); - for(auto & c : s ) - c = static_cast( std::uniform_int_distribution( '0', '1' )(gen) ); - return s; -} - -// Generic struct useful for testing many serialization functions -struct StructBase -{ - StructBase() {} - StructBase( int xx, int yy ) : x( xx ), y( yy ) {} - int x, y; - bool operator==(StructBase const & other) const - { return x == other.x && y == other.y; } - bool operator!=(StructBase const & other) const - { return x != other.x || y != other.y; } - bool operator<(StructBase const & other) const - { - if (x < other.x) return true; - else if(other.x < x) return false; - else return (y < other.y); - } -}; - -inline std::ostream& operator<<(std::ostream& os, StructBase const & s) -{ - os << "[x: " << s.x << " y: " << s.y << "]"; - return os; -} - -struct StructInternalSerialize : StructBase -{ - StructInternalSerialize() : StructBase{0,0} {} - StructInternalSerialize(int x_, int y_) : StructBase{x_,y_} {} - template - void serialize(Archive & ar) - { - ar(x, y); - } -}; - -struct StructInternalSplit : StructBase -{ - StructInternalSplit() : StructBase{0,0} {} - StructInternalSplit(int x_, int y_) : StructBase{x_,y_} {} - template - void save(Archive & ar) const - { - ar(x, y); - } - - template - void load(Archive & ar) - { - ar(x, y); - } -}; - -struct StructExternalSerialize : StructBase -{ - StructExternalSerialize() : StructBase{0,0} {} - StructExternalSerialize(int x_, int y_) : StructBase{x_,y_} {} -}; - -template -void serialize(Archive & ar, StructExternalSerialize & s) -{ - ar(s.x, s.y); -} - -struct StructExternalSplit : StructBase -{ - StructExternalSplit() : StructBase{0,0} {} - StructExternalSplit(int x_, int y_) : StructBase{x_,y_} {} -}; - -template inline -void save(Archive & ar, StructExternalSplit const & s) -{ - ar(s.x, s.y); -} - -template inline -void load(Archive & ar, StructExternalSplit & s) -{ - ar(s.x, s.y); -} - -template -struct StructHash { - public: - size_t operator()(const T & s) const - { - size_t h1 = std::hash()(s.x); - size_t h2 = std::hash()(s.y); - return h1 ^ ( h2 << 1 ); - } -}; - -#endif // CEREAL_TEST_COMMON_H_ diff --git a/lib/cereal-1.3.0/unittests/complex.cpp b/lib/cereal-1.3.0/unittests/complex.cpp deleted file mode 100644 index ec72e2bc9..000000000 --- a/lib/cereal-1.3.0/unittests/complex.cpp +++ /dev/null @@ -1,52 +0,0 @@ -/* - Copyright (c) 2014, Randolph Voorhies, Shane Grant - All rights reserved. - - Redistribution and use in source and binary forms, with or without - modification, are permitted provided that the following conditions are met: - * Redistributions of source code must retain the above copyright - notice, this list of conditions and the following disclaimer. - * Redistributions in binary form must reproduce the above copyright - notice, this list of conditions and the following disclaimer in the - documentation and/or other materials provided with the distribution. - * Neither the name of cereal nor the - names of its contributors may be used to endorse or promote products - derived from this software without specific prior written permission. - - THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND - ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED - WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE - DISCLAIMED. IN NO EVENT SHALL RANDOLPH VOORHIES AND SHANE GRANT BE LIABLE FOR ANY - DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES - (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; - LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND - ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT - (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS - SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. -*/ -#define DOCTEST_CONFIG_IMPLEMENT_WITH_MAIN -#include "complex.hpp" - -TEST_SUITE_BEGIN("complex"); - -TEST_CASE("binary_complex") -{ - test_complex(); -} - -TEST_CASE("portable_binary_complex") -{ - test_complex(); -} - -TEST_CASE("xml_complex") -{ - test_complex(); -} - -TEST_CASE("json_complex") -{ - test_complex(); -} - -TEST_SUITE_END(); diff --git a/lib/cereal-1.3.0/unittests/complex.hpp b/lib/cereal-1.3.0/unittests/complex.hpp deleted file mode 100644 index ebd7e357a..000000000 --- a/lib/cereal-1.3.0/unittests/complex.hpp +++ /dev/null @@ -1,77 +0,0 @@ -/* - Copyright (c) 2014, Randolph Voorhies, Shane Grant - All rights reserved. - - Redistribution and use in source and binary forms, with or without - modification, are permitted provided that the following conditions are met: - * Redistributions of source code must retain the above copyright - notice, this list of conditions and the following disclaimer. - * Redistributions in binary form must reproduce the above copyright - notice, this list of conditions and the following disclaimer in the - documentation and/or other materials provided with the distribution. - * Neither the name of cereal nor the - names of its contributors may be used to endorse or promote products - derived from this software without specific prior written permission. - - THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND - ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED - WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE - DISCLAIMED. IN NO EVENT SHALL RANDOLPH VOORHIES AND SHANE GRANT BE LIABLE FOR ANY - DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES - (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; - LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND - ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT - (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS - SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. -*/ -#ifndef CEREAL_TEST_COMPLEX_H_ -#define CEREAL_TEST_COMPLEX_H_ -#include "common.hpp" - -template inline -void test_complex() -{ - std::random_device rd; - std::mt19937 gen(rd()); - - auto rngF = [&](){ return random_value(gen); }; - auto rngD = [&](){ return random_value(gen); }; - auto rngLD = [&](){ return random_value(gen); }; - - for(int ii=0; ii<100; ++ii) - { - std::complex o_float( rngF(), rngF() ); - std::complex o_double( rngD(), rngD() ); - std::complex o_ldouble( rngLD(), rngLD() ); - - std::ostringstream os; - { - OArchive oar(os); - - oar(o_float); - oar(o_double); - oar(o_ldouble); - } - - std::complex i_float; - std::complex i_double; - std::complex i_ldouble; - - std::istringstream is(os.str()); - { - IArchive iar(is); - - iar(i_float); - iar(i_double); - iar(i_ldouble); - } - - CHECK_EQ( o_float, i_float ); - CHECK_EQ( o_double.real(), doctest::Approx(i_double.real()).epsilon(1e-5) ); - CHECK_EQ( o_double.imag(), doctest::Approx(i_double.imag()).epsilon(1e-5) ); - CHECK_EQ( o_ldouble.real(), doctest::Approx(i_ldouble.real()).epsilon(1e-5L) ); - CHECK_EQ( o_ldouble.imag(), doctest::Approx(i_ldouble.imag()).epsilon(1e-5L) ); - } -} - -#endif // CEREAL_TEST_COMPLEX_H_ diff --git a/lib/cereal-1.3.0/unittests/cpp17/CMakeLists.txt b/lib/cereal-1.3.0/unittests/cpp17/CMakeLists.txt deleted file mode 100644 index 214983ffd..000000000 --- a/lib/cereal-1.3.0/unittests/cpp17/CMakeLists.txt +++ /dev/null @@ -1,38 +0,0 @@ -file(GLOB TESTS RELATIVE ${CMAKE_CURRENT_SOURCE_DIR} *.cpp) - -# Build all of the non-special tests -foreach(TEST_SOURCE ${TESTS}) - message(STATUS ${TEST_SOURCE}) - - string(REPLACE ".cpp" "" TEST_TARGET "${TEST_SOURCE}") - set(TEST_TARGET "test_cpp17_${TEST_TARGET}") - - add_executable(${TEST_TARGET} ${TEST_SOURCE}) - target_link_libraries(${TEST_TARGET} ${CEREAL_THREAD_LIBS}) - add_test("${TEST_TARGET}" "${TEST_TARGET}") - - # If we are on a 64-bit machine, create an extra 32-bit version of the test if portability testing is enabled - if((NOT MSVC) AND (${CMAKE_SIZEOF_VOID_P} EQUAL 8) AND (NOT SKIP_PORTABILITY_TEST)) - add_executable(${TEST_TARGET}_32 ${TEST_SOURCE}) - set_target_properties(${TEST_TARGET}_32 PROPERTIES - COMPILE_FLAGS "-m32" LINK_FLAGS "-m32") - add_test("${TEST_TARGET}_32" "${TEST_TARGET}_32") - endif() - -endforeach() - -if(NOT MSVC) - # add tests to coverage - foreach(TEST_SOURCE ${TESTS}) - string(REPLACE ".cpp" "" COVERAGE_TARGET "${TEST_SOURCE}") - set(COVERAGE_TARGET "coverage_cpp17_${COVERAGE_TARGET}") - - add_dependencies(coverage ${COVERAGE_TARGET}) - - add_executable(${COVERAGE_TARGET} EXCLUDE_FROM_ALL ${TEST_SOURCE}) - set_target_properties(${COVERAGE_TARGET} PROPERTIES COMPILE_FLAGS "-coverage") - set_target_properties(${COVERAGE_TARGET} PROPERTIES LINK_FLAGS "-coverage") - set_target_properties(${COVERAGE_TARGET} PROPERTIES RUNTIME_OUTPUT_DIRECTORY "${CMAKE_BINARY_DIR}/coverage") - target_link_libraries(${COVERAGE_TARGET} ${CEREAL_THREAD_LIBS}) - endforeach() -endif(NOT MSVC) diff --git a/lib/cereal-1.3.0/unittests/cpp17/optional.cpp b/lib/cereal-1.3.0/unittests/cpp17/optional.cpp deleted file mode 100644 index 4405d71b1..000000000 --- a/lib/cereal-1.3.0/unittests/cpp17/optional.cpp +++ /dev/null @@ -1,57 +0,0 @@ -/* - Copyright (c) 2017, Juan Pedro Bolivar Puente - All rights reserved. - - Redistribution and use in source and binary forms, with or without - modification, are permitted provided that the following conditions are met: - * Redistributions of source code must retain the above copyright - notice, this list of conditions and the following disclaimer. - * Redistributions in binary form must reproduce the above copyright - notice, this list of conditions and the following disclaimer in the - documentation and/or other materials provided with the distribution. - * Neither the name of cereal nor the - names of its contributors may be used to endorse or promote products - derived from this software without specific prior written permission. - - THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND - ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED - WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE - DISCLAIMED. IN NO EVENT SHALL RANDOLPH VOORHIES AND SHANE GRANT BE LIABLE FOR ANY - DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES - (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; - LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND - ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT - (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS - SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. -*/ - -#define DOCTEST_CONFIG_IMPLEMENT_WITH_MAIN -#include "optional.hpp" - -#ifdef CEREAL_HAS_CPP17 - -TEST_SUITE_BEGIN("std_optional"); - -TEST_CASE("binary_std_optional") -{ - test_std_optional(); -} - -TEST_CASE("portable_binary_std_optional") -{ - test_std_optional(); -} - -TEST_CASE("xml_std_optional") -{ - test_std_optional(); -} - -TEST_CASE("json_std_optional") -{ - test_std_optional(); -} - -TEST_SUITE_END(); - -#endif // CEREAL_HAS_CPP17 diff --git a/lib/cereal-1.3.0/unittests/cpp17/optional.hpp b/lib/cereal-1.3.0/unittests/cpp17/optional.hpp deleted file mode 100644 index 5b00c3456..000000000 --- a/lib/cereal-1.3.0/unittests/cpp17/optional.hpp +++ /dev/null @@ -1,92 +0,0 @@ -/* - Copyright (c) 2017, Juan Pedro Bolivar Puente - All rights reserved. - - Redistribution and use in source and binary forms, with or without - modification, are permitted provided that the following conditions are met: - * Redistributions of source code must retain the above copyright - notice, this list of conditions and the following disclaimer. - * Redistributions in binary form must reproduce the above copyright - notice, this list of conditions and the following disclaimer in the - documentation and/or other materials provided with the distribution. - * Neither the name of cereal nor the - names of its contributors may be used to endorse or promote products - derived from this software without specific prior written permission. - - THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND - ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED - WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE - DISCLAIMED. IN NO EVENT SHALL RANDOLPH VOORHIES AND SHANE GRANT BE LIABLE FOR ANY - DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES - (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; - LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND - ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT - (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS - SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. -*/ -#ifndef CEREAL_TEST_CPP17_OPTIONAL_H_ -#define CEREAL_TEST_CPP17_OPTIONAL_H_ -#include "../common.hpp" - -#ifdef CEREAL_HAS_CPP17 -#include - -template inline -void test_std_optional() -{ - std::random_device rd; - std::mt19937 gen(rd()); - - std::optional o_o1 = random_value(gen); - std::optional o_o2 = random_value(gen); - std::optional o_o3 = random_basic_string(gen); - std::optional o_o4 = std::nullopt; - std::optional o_o5 = std::nullopt; - std::optional o_o6 = std::nullopt; - std::optional> o_o7 = std::make_optional>( std::make_optional( random_value(gen) ) ); - - std::ostringstream os; - { - OArchive oar(os); - - oar(o_o1); - oar(o_o2); - oar(o_o3); - oar(o_o4); - oar(o_o5); - oar(o_o6); - oar(o_o7); - } - - decltype(o_o1) i_o1; - decltype(o_o2) i_o2; - decltype(o_o3) i_o3; - decltype(o_o4) i_o4{1}; // initialize with non-nullopt - decltype(o_o5) i_o5{1.0}; - decltype(o_o6) i_o6{"1"}; - decltype(o_o7) i_o7; - - std::istringstream is(os.str()); - { - IArchive iar(is); - - iar(i_o1); - iar(i_o2); - iar(i_o3); - iar(i_o4); - iar(i_o5); - iar(i_o6); - iar(i_o7); - } - - CHECK_EQ( *i_o1, *o_o1 ); - CHECK_EQ( *i_o2, doctest::Approx(*o_o2).epsilon(1e-5) ); - CHECK_EQ( *i_o3, *o_o3 ); - CHECK_EQ( i_o4.has_value(), o_o4.has_value() ); - CHECK_EQ( i_o5.has_value(), o_o5.has_value() ); - CHECK_EQ( i_o6.has_value(), o_o6.has_value() ); - CHECK_EQ( **i_o7, **o_o7 ); -} - -#endif // CEREAL_HAS_CPP17 -#endif // CEREAL_TEST_CPP17_OPTIONAL_H_ diff --git a/lib/cereal-1.3.0/unittests/cpp17/variant.cpp b/lib/cereal-1.3.0/unittests/cpp17/variant.cpp deleted file mode 100644 index 74a0fa113..000000000 --- a/lib/cereal-1.3.0/unittests/cpp17/variant.cpp +++ /dev/null @@ -1,57 +0,0 @@ -/* - Copyright (c) 2015, Kyle Fleming, Juan Pedro Bolivar Puente - All rights reserved. - - Redistribution and use in source and binary forms, with or without - modification, are permitted provided that the following conditions are met: - * Redistributions of source code must retain the above copyright - notice, this list of conditions and the following disclaimer. - * Redistributions in binary form must reproduce the above copyright - notice, this list of conditions and the following disclaimer in the - documentation and/or other materials provided with the distribution. - * Neither the name of cereal nor the - names of its contributors may be used to endorse or promote products - derived from this software without specific prior written permission. - - THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND - ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED - WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE - DISCLAIMED. IN NO EVENT SHALL RANDOLPH VOORHIES AND SHANE GRANT BE LIABLE FOR ANY - DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES - (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; - LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND - ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT - (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS - SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. -*/ - -#define DOCTEST_CONFIG_IMPLEMENT_WITH_MAIN -#include "variant.hpp" - -#ifdef CEREAL_HAS_CPP17 - -TEST_SUITE_BEGIN("std_variant"); - -TEST_CASE("binary_std_variant") -{ - test_std_variant(); -} - -TEST_CASE("portable_binary_std_variant") -{ - test_std_variant(); -} - -TEST_CASE("xml_std_variant") -{ - test_std_variant(); -} - -TEST_CASE("json_std_variant") -{ - test_std_variant(); -} - -TEST_SUITE_END(); - -#endif // CEREAL_HAS_CPP17 diff --git a/lib/cereal-1.3.0/unittests/cpp17/variant.hpp b/lib/cereal-1.3.0/unittests/cpp17/variant.hpp deleted file mode 100644 index c23c64e2d..000000000 --- a/lib/cereal-1.3.0/unittests/cpp17/variant.hpp +++ /dev/null @@ -1,74 +0,0 @@ -/* - Copyright (c) 2015, Kyle Fleming, Juan Pedro Bolivar Puente - All rights reserved. - - Redistribution and use in source and binary forms, with or without - modification, are permitted provided that the following conditions are met: - * Redistributions of source code must retain the above copyright - notice, this list of conditions and the following disclaimer. - * Redistributions in binary form must reproduce the above copyright - notice, this list of conditions and the following disclaimer in the - documentation and/or other materials provided with the distribution. - * Neither the name of cereal nor the - names of its contributors may be used to endorse or promote products - derived from this software without specific prior written permission. - - THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND - ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED - WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE - DISCLAIMED. IN NO EVENT SHALL RANDOLPH VOORHIES AND SHANE GRANT BE LIABLE FOR ANY - DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES - (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; - LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND - ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT - (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS - SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. -*/ - -#ifndef CEREAL_TEST_CPP17_VARIANT_H_ -#define CEREAL_TEST_CPP17_VARIANT_H_ -#include "../common.hpp" - -#ifdef CEREAL_HAS_CPP17 - -#include - -template inline -void test_std_variant() -{ - std::random_device rd; - std::mt19937 gen(rd()); - - std::variant o_bv1 = random_value(gen); - std::variant o_bv2 = random_value(gen); - std::variant o_bv3 = random_basic_string(gen); - - std::ostringstream os; - { - OArchive oar(os); - - oar(o_bv1); - oar(o_bv2); - oar(o_bv3); - } - - decltype(o_bv1) i_bv1; - decltype(o_bv2) i_bv2; - decltype(o_bv3) i_bv3; - - std::istringstream is(os.str()); - { - IArchive iar(is); - - iar(i_bv1); - iar(i_bv2); - iar(i_bv3); - } - - CHECK_EQ( std::get(i_bv1), std::get(o_bv1) ); - CHECK_EQ( std::get(i_bv2), doctest::Approx(std::get(o_bv2)).epsilon(1e-5) ); - CHECK_EQ( std::get(i_bv3), std::get(o_bv3) ); -} - -#endif // CEREAL_HAS_CPP17 -#endif // CEREAL_TEST_CPP17_VARIANT_H_ diff --git a/lib/cereal-1.3.0/unittests/defer.cpp b/lib/cereal-1.3.0/unittests/defer.cpp deleted file mode 100644 index 82935a6d2..000000000 --- a/lib/cereal-1.3.0/unittests/defer.cpp +++ /dev/null @@ -1,52 +0,0 @@ -/* - Copyright (c) 2014, Randolph Voorhies, Shane Grant - All rights reserved. - - Redistribution and use in source and binary forms, with or without - modification, are permitted provided that the following conditions are met: - * Redistributions of source code must retain the above copyright - notice, this list of conditions and the following disclaimer. - * Redistributions in binary form must reproduce the above copyright - notice, this list of conditions and the following disclaimer in the - documentation and/or other materials provided with the distribution. - * Neither the name of cereal nor the - names of its contributors may be used to endorse or promote products - derived from this software without specific prior written permission. - - THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND - ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED - WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE - DISCLAIMED. IN NO EVENT SHALL RANDOLPH VOORHIES AND SHANE GRANT BE LIABLE FOR ANY - DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES - (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; - LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND - ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT - (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS - SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. -*/ -#define DOCTEST_CONFIG_IMPLEMENT_WITH_MAIN -#include "defer.hpp" - -TEST_SUITE_BEGIN("defer"); - -TEST_CASE("binary_defer") -{ - test_defer(); -} - -TEST_CASE("portable_binary_defer") -{ - test_defer(); -} - -TEST_CASE("xml_defer") -{ - test_defer(); -} - -TEST_CASE("json_defer") -{ - test_defer(); -} - -TEST_SUITE_END(); diff --git a/lib/cereal-1.3.0/unittests/defer.hpp b/lib/cereal-1.3.0/unittests/defer.hpp deleted file mode 100644 index f9277c4d1..000000000 --- a/lib/cereal-1.3.0/unittests/defer.hpp +++ /dev/null @@ -1,193 +0,0 @@ -/* - Copyright (c) 2017, Randolph Voorhies, Shane Grant - All rights reserved. - - Redistribution and use in source and binary forms, with or without - modification, are permitted provided that the following conditions are met: - * Redistributions of source code must retain the above copyright - notice, this list of conditions and the following disclaimer. - * Redistributions in binary form must reproduce the above copyright - notice, this list of conditions and the following disclaimer in the - documentation and/or other materials provided with the distribution. - * Neither the name of cereal nor the - names of its contributors may be used to endorse or promote products - derived from this software without specific prior written permission. - - THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND - ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED - WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE - DISCLAIMED. IN NO EVENT SHALL RANDOLPH VOORHIES AND SHANE GRANT BE LIABLE FOR ANY - DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES - (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; - LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND - ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT - (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS - SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. -*/ -#ifndef CEREAL_TEST_DEFER_H_ -#define CEREAL_TEST_DEFER_H_ -#include "common.hpp" - -struct DeferNode; - -struct DeferRelation -{ - std::shared_ptr node; - int x; - std::string y; - - template - void serialize( Archive & ar ) - { - ar( node, x, y ); - } - - bool operator==( DeferRelation const & other ) const; -}; - -struct DeferNode -{ - DeferNode() = default; - DeferNode( size_t id_, std::mt19937 & gen ) : - id(id_), - w(random_value(gen)), - iser{random_value(gen), random_value(gen)}, - ispl{random_value(gen), random_value(gen)}, - eser{random_value(gen), random_value(gen)}, - espl{random_value(gen), random_value(gen)}, - relations(), - z(random_value(gen)) - { } - - size_t id; - long w; - - StructInternalSerialize iser; - StructInternalSplit ispl; - StructExternalSerialize eser; - StructExternalSplit espl; - - std::vector relations; - - char z; - - template - void serialize( Archive & ar ) - { - ar( id, w, - cereal::defer( iser ), - cereal::defer( ispl ), - cereal::defer( eser ), - cereal::defer( espl ), - cereal::defer( relations ), - z ); - } - - bool operator==( DeferNode const & other ) const - { - bool relationsEqual = true; - - if( relations.size() == other.relations.size() ) - for( size_t i = 0; i < relations.size(); ++i ) - relationsEqual &= relations[i] == other.relations[i]; - else - relationsEqual = false; - - return id == other.id && w == other.w && - iser == other.iser && ispl == other.ispl && - eser == other.eser && espl == other.espl && - relationsEqual; - } -}; - -inline std::ostream& operator<<(std::ostream& os, DeferRelation const & s) -{ - os << "[node(id): " << (s.node ? std::to_string(s.node->id) : "null") << " x: " << s.x << " y: " << s.y << "]"; - return os; -} - - -bool DeferRelation::operator==( DeferRelation const & other ) const -{ - return x == other.x && y == other.y && node->id == other.node->id; -} - - -inline std::ostream& operator<<(std::ostream& os, DeferNode const & s) -{ - os << "[id: " << s.id << " w " << s.w << " iser " << s.iser; - os << " ispl " << s.ispl << " eser " << s.eser << " espl " << s.espl; - os << " relations (size: " << s.relations.size() << "): "; - for( auto & r : s.relations ) - os << r; - os << " z " << s.z << "]"; - return os; -} - -template inline -void test_defer() -{ - std::random_device rd; - std::mt19937 gen(rd()); - - for(int ii=0; ii<100; ++ii) - { - size_t id = 0; - std::vector> o_nodes0(1); - for( auto & node : o_nodes0 ) - node = std::make_shared(id++, gen); - - std::vector> o_nodes1(1); - for( auto & node : o_nodes1 ) - node = std::make_shared(id++, gen); - - std::shuffle( o_nodes1.begin(), o_nodes1.end(), gen ); - - for( auto & node : o_nodes0 ) - { - node->relations.resize( random_index( 0, 100, gen ) ); - for (auto & r : node->relations) - { - r = { o_nodes0[random_index( 0, o_nodes0.size() - 1, gen )], - random_value( gen ), random_basic_string( gen ) }; - } - } - - for( auto & node : o_nodes1 ) - { - node->relations.resize( random_index( 0, 100, gen ) ); - for (auto & r : node->relations) - { - r = { o_nodes0[random_index( 0, o_nodes0.size() - 1, gen )], - random_value( gen ), random_basic_string( gen ) }; - } - } - - std::ostringstream os; - { - OArchive oar(os); - - oar( o_nodes0 ); - oar( o_nodes1 ); - oar.serializeDeferments(); - // TODO: throw exception if deferments not done when destructor fires - } - - decltype(o_nodes0) i_nodes0; - decltype(o_nodes1) i_nodes1; - - std::istringstream is(os.str()); - { - IArchive iar(is); - - iar( i_nodes0 ); - iar( i_nodes1 ); - iar.serializeDeferments(); - } - - check_ptr_collection(o_nodes0, i_nodes0); - check_ptr_collection(o_nodes1, i_nodes1); - } -} - -#endif // CEREAL_TEST_DEFER_H_ diff --git a/lib/cereal-1.3.0/unittests/deque.cpp b/lib/cereal-1.3.0/unittests/deque.cpp deleted file mode 100644 index 4b4a8272a..000000000 --- a/lib/cereal-1.3.0/unittests/deque.cpp +++ /dev/null @@ -1,52 +0,0 @@ -/* - Copyright (c) 2014, Randolph Voorhies, Shane Grant - All rights reserved. - - Redistribution and use in source and binary forms, with or without - modification, are permitted provided that the following conditions are met: - * Redistributions of source code must retain the above copyright - notice, this list of conditions and the following disclaimer. - * Redistributions in binary form must reproduce the above copyright - notice, this list of conditions and the following disclaimer in the - documentation and/or other materials provided with the distribution. - * Neither the name of cereal nor the - names of its contributors may be used to endorse or promote products - derived from this software without specific prior written permission. - - THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND - ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED - WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE - DISCLAIMED. IN NO EVENT SHALL RANDOLPH VOORHIES AND SHANE GRANT BE LIABLE FOR ANY - DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES - (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; - LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND - ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT - (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS - SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. -*/ -#define DOCTEST_CONFIG_IMPLEMENT_WITH_MAIN -#include "deque.hpp" - -TEST_SUITE_BEGIN("deque"); - -TEST_CASE("binary_dequeue") -{ - test_deque(); -} - -TEST_CASE("portable_binary_dequeue") -{ - test_deque(); -} - -TEST_CASE("xml_dequeue") -{ - test_deque(); -} - -TEST_CASE("json_dequeue") -{ - test_deque(); -} - -TEST_SUITE_END(); diff --git a/lib/cereal-1.3.0/unittests/deque.hpp b/lib/cereal-1.3.0/unittests/deque.hpp deleted file mode 100644 index b129a1e53..000000000 --- a/lib/cereal-1.3.0/unittests/deque.hpp +++ /dev/null @@ -1,101 +0,0 @@ -/* - Copyright (c) 2014, Randolph Voorhies, Shane Grant - All rights reserved. - - Redistribution and use in source and binary forms, with or without - modification, are permitted provided that the following conditions are met: - * Redistributions of source code must retain the above copyright - notice, this list of conditions and the following disclaimer. - * Redistributions in binary form must reproduce the above copyright - notice, this list of conditions and the following disclaimer in the - documentation and/or other materials provided with the distribution. - * Neither the name of cereal nor the - names of its contributors may be used to endorse or promote products - derived from this software without specific prior written permission. - - THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND - ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED - WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE - DISCLAIMED. IN NO EVENT SHALL RANDOLPH VOORHIES AND SHANE GRANT BE LIABLE FOR ANY - DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES - (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; - LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND - ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT - (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS - SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. -*/ -#ifndef CEREAL_TEST_DEQUE_H_ -#define CEREAL_TEST_DEQUE_H_ -#include "common.hpp" - -template -void test_deque() -{ - std::random_device rd; - std::mt19937 gen(rd()); - - for(int ii=0; ii<100; ++ii) - { - std::deque o_poddeque(100); - for(auto & elem : o_poddeque) - elem = random_value(gen); - - std::deque o_iserdeque(100); - for(auto & elem : o_iserdeque) - elem = StructInternalSerialize( random_value(gen), random_value(gen) ); - - std::deque o_ispldeque(100); - for(auto & elem : o_ispldeque) - elem = StructInternalSplit( random_value(gen), random_value(gen) ); - - std::deque o_eserdeque(100); - for(auto & elem : o_eserdeque) - elem = StructExternalSerialize( random_value(gen), random_value(gen) ); - - std::deque o_espldeque(100); - for(auto & elem : o_espldeque) - elem = StructExternalSplit( random_value(gen), random_value(gen) ); - - std::ostringstream os; - { - OArchive oar(os); - - oar(o_poddeque); - oar(o_iserdeque); - oar(o_ispldeque); - oar(o_eserdeque); - oar(o_espldeque); - } - - std::deque i_poddeque; - std::deque i_iserdeque; - std::deque i_ispldeque; - std::deque i_eserdeque; - std::deque i_espldeque; - - std::istringstream is(os.str()); - { - IArchive iar(is); - - iar(i_poddeque); - iar(i_iserdeque); - iar(i_ispldeque); - iar(i_eserdeque); - iar(i_espldeque); - } - - CHECK_EQ(i_poddeque.size(), o_poddeque.size()); - CHECK_EQ(i_iserdeque.size(), o_iserdeque.size()); - CHECK_EQ(i_ispldeque.size(), o_ispldeque.size()); - CHECK_EQ(i_eserdeque.size(), o_eserdeque.size()); - CHECK_EQ(i_espldeque.size(), o_espldeque.size()); - - check_collection(i_poddeque, o_poddeque ); - check_collection(i_iserdeque, o_iserdeque); - check_collection(i_ispldeque, o_ispldeque); - check_collection(i_eserdeque, o_eserdeque); - check_collection(i_espldeque, o_espldeque); - } -} - -#endif // CEREAL_TEST_DEQUE_H_ diff --git a/lib/cereal-1.3.0/unittests/doctest.h b/lib/cereal-1.3.0/unittests/doctest.h deleted file mode 100644 index 39c5c473b..000000000 --- a/lib/cereal-1.3.0/unittests/doctest.h +++ /dev/null @@ -1,5952 +0,0 @@ -// ====================================================================== lgtm [cpp/missing-header-guard] -// == DO NOT MODIFY THIS FILE BY HAND - IT IS AUTO GENERATED BY CMAKE! == -// ====================================================================== -// -// doctest.h - the lightest feature-rich C++ single-header testing framework for unit tests and TDD -// -// Copyright (c) 2016-2019 Viktor Kirilov -// -// Distributed under the MIT Software License -// See accompanying file LICENSE.txt or copy at -// https://opensource.org/licenses/MIT -// -// The documentation can be found at the library's page: -// https://github.com/onqtam/doctest/blob/master/doc/markdown/readme.md -// -// ================================================================================================= -// ================================================================================================= -// ================================================================================================= -// -// The library is heavily influenced by Catch - https://github.com/catchorg/Catch2 -// which uses the Boost Software License - Version 1.0 -// see here - https://github.com/catchorg/Catch2/blob/master/LICENSE.txt -// -// The concept of subcases (sections in Catch) and expression decomposition are from there. -// Some parts of the code are taken directly: -// - stringification - the detection of "ostream& operator<<(ostream&, const T&)" and StringMaker<> -// - the Approx() helper class for floating point comparison -// - colors in the console -// - breaking into a debugger -// - signal / SEH handling -// - timer -// - XmlWriter class - thanks to Phil Nash for allowing the direct reuse (AKA copy/paste) -// -// The expression decomposing templates are taken from lest - https://github.com/martinmoene/lest -// which uses the Boost Software License - Version 1.0 -// see here - https://github.com/martinmoene/lest/blob/master/LICENSE.txt -// -// ================================================================================================= -// ================================================================================================= -// ================================================================================================= - -#ifndef DOCTEST_LIBRARY_INCLUDED -#define DOCTEST_LIBRARY_INCLUDED - -// ================================================================================================= -// == VERSION ====================================================================================== -// ================================================================================================= - -#define DOCTEST_VERSION_MAJOR 2 -#define DOCTEST_VERSION_MINOR 3 -#define DOCTEST_VERSION_PATCH 5 -#define DOCTEST_VERSION_STR "2.3.5" - -#define DOCTEST_VERSION \ - (DOCTEST_VERSION_MAJOR * 10000 + DOCTEST_VERSION_MINOR * 100 + DOCTEST_VERSION_PATCH) - -// ================================================================================================= -// == COMPILER VERSION ============================================================================= -// ================================================================================================= - -// ideas for the version stuff are taken from here: https://github.com/cxxstuff/cxx_detect - -#define DOCTEST_COMPILER(MAJOR, MINOR, PATCH) ((MAJOR)*10000000 + (MINOR)*100000 + (PATCH)) - -// GCC/Clang and GCC/MSVC are mutually exclusive, but Clang/MSVC are not because of clang-cl... -#if defined(_MSC_VER) && defined(_MSC_FULL_VER) -#if _MSC_VER == _MSC_FULL_VER / 10000 -#define DOCTEST_MSVC DOCTEST_COMPILER(_MSC_VER / 100, _MSC_VER % 100, _MSC_FULL_VER % 10000) -#else // MSVC -#define DOCTEST_MSVC \ - DOCTEST_COMPILER(_MSC_VER / 100, (_MSC_FULL_VER / 100000) % 100, _MSC_FULL_VER % 100000) -#endif // MSVC -#endif // MSVC -#if defined(__clang__) && defined(__clang_minor__) -#define DOCTEST_CLANG DOCTEST_COMPILER(__clang_major__, __clang_minor__, __clang_patchlevel__) -#elif defined(__GNUC__) && defined(__GNUC_MINOR__) && defined(__GNUC_PATCHLEVEL__) && \ - !defined(__INTEL_COMPILER) -#define DOCTEST_GCC DOCTEST_COMPILER(__GNUC__, __GNUC_MINOR__, __GNUC_PATCHLEVEL__) -#endif // GCC - -#ifndef DOCTEST_MSVC -#define DOCTEST_MSVC 0 -#endif // DOCTEST_MSVC -#ifndef DOCTEST_CLANG -#define DOCTEST_CLANG 0 -#endif // DOCTEST_CLANG -#ifndef DOCTEST_GCC -#define DOCTEST_GCC 0 -#endif // DOCTEST_GCC - -// ================================================================================================= -// == COMPILER WARNINGS HELPERS ==================================================================== -// ================================================================================================= - -#if DOCTEST_CLANG -#define DOCTEST_PRAGMA_TO_STR(x) _Pragma(#x) -#define DOCTEST_CLANG_SUPPRESS_WARNING_PUSH _Pragma("clang diagnostic push") -#define DOCTEST_CLANG_SUPPRESS_WARNING(w) DOCTEST_PRAGMA_TO_STR(clang diagnostic ignored w) -#define DOCTEST_CLANG_SUPPRESS_WARNING_POP _Pragma("clang diagnostic pop") -#define DOCTEST_CLANG_SUPPRESS_WARNING_WITH_PUSH(w) \ - DOCTEST_CLANG_SUPPRESS_WARNING_PUSH DOCTEST_CLANG_SUPPRESS_WARNING(w) -#else // DOCTEST_CLANG -#define DOCTEST_CLANG_SUPPRESS_WARNING_PUSH -#define DOCTEST_CLANG_SUPPRESS_WARNING(w) -#define DOCTEST_CLANG_SUPPRESS_WARNING_POP -#define DOCTEST_CLANG_SUPPRESS_WARNING_WITH_PUSH(w) -#endif // DOCTEST_CLANG - -#if DOCTEST_GCC -#define DOCTEST_PRAGMA_TO_STR(x) _Pragma(#x) -#define DOCTEST_GCC_SUPPRESS_WARNING_PUSH _Pragma("GCC diagnostic push") -#define DOCTEST_GCC_SUPPRESS_WARNING(w) DOCTEST_PRAGMA_TO_STR(GCC diagnostic ignored w) -#define DOCTEST_GCC_SUPPRESS_WARNING_POP _Pragma("GCC diagnostic pop") -#define DOCTEST_GCC_SUPPRESS_WARNING_WITH_PUSH(w) \ - DOCTEST_GCC_SUPPRESS_WARNING_PUSH DOCTEST_GCC_SUPPRESS_WARNING(w) -#else // DOCTEST_GCC -#define DOCTEST_GCC_SUPPRESS_WARNING_PUSH -#define DOCTEST_GCC_SUPPRESS_WARNING(w) -#define DOCTEST_GCC_SUPPRESS_WARNING_POP -#define DOCTEST_GCC_SUPPRESS_WARNING_WITH_PUSH(w) -#endif // DOCTEST_GCC - -#if DOCTEST_MSVC -#define DOCTEST_MSVC_SUPPRESS_WARNING_PUSH __pragma(warning(push)) -#define DOCTEST_MSVC_SUPPRESS_WARNING(w) __pragma(warning(disable : w)) -#define DOCTEST_MSVC_SUPPRESS_WARNING_POP __pragma(warning(pop)) -#define DOCTEST_MSVC_SUPPRESS_WARNING_WITH_PUSH(w) \ - DOCTEST_MSVC_SUPPRESS_WARNING_PUSH DOCTEST_MSVC_SUPPRESS_WARNING(w) -#else // DOCTEST_MSVC -#define DOCTEST_MSVC_SUPPRESS_WARNING_PUSH -#define DOCTEST_MSVC_SUPPRESS_WARNING(w) -#define DOCTEST_MSVC_SUPPRESS_WARNING_POP -#define DOCTEST_MSVC_SUPPRESS_WARNING_WITH_PUSH(w) -#endif // DOCTEST_MSVC - -// ================================================================================================= -// == COMPILER WARNINGS ============================================================================ -// ================================================================================================= - -DOCTEST_CLANG_SUPPRESS_WARNING_PUSH -DOCTEST_CLANG_SUPPRESS_WARNING("-Wunknown-pragmas") -DOCTEST_CLANG_SUPPRESS_WARNING("-Wnon-virtual-dtor") -DOCTEST_CLANG_SUPPRESS_WARNING("-Wweak-vtables") -DOCTEST_CLANG_SUPPRESS_WARNING("-Wpadded") -DOCTEST_CLANG_SUPPRESS_WARNING("-Wdeprecated") -DOCTEST_CLANG_SUPPRESS_WARNING("-Wmissing-prototypes") -DOCTEST_CLANG_SUPPRESS_WARNING("-Wunused-local-typedef") -DOCTEST_CLANG_SUPPRESS_WARNING("-Wc++98-compat") -DOCTEST_CLANG_SUPPRESS_WARNING("-Wc++98-compat-pedantic") - -DOCTEST_GCC_SUPPRESS_WARNING_PUSH -DOCTEST_GCC_SUPPRESS_WARNING("-Wunknown-pragmas") -DOCTEST_GCC_SUPPRESS_WARNING("-Wpragmas") -DOCTEST_GCC_SUPPRESS_WARNING("-Weffc++") -DOCTEST_GCC_SUPPRESS_WARNING("-Wstrict-overflow") -DOCTEST_GCC_SUPPRESS_WARNING("-Wstrict-aliasing") -DOCTEST_GCC_SUPPRESS_WARNING("-Wctor-dtor-privacy") -DOCTEST_GCC_SUPPRESS_WARNING("-Wmissing-declarations") -DOCTEST_GCC_SUPPRESS_WARNING("-Wnon-virtual-dtor") -DOCTEST_GCC_SUPPRESS_WARNING("-Wunused-local-typedefs") -DOCTEST_GCC_SUPPRESS_WARNING("-Wuseless-cast") -DOCTEST_GCC_SUPPRESS_WARNING("-Wnoexcept") -DOCTEST_GCC_SUPPRESS_WARNING("-Wsign-promo") - -DOCTEST_MSVC_SUPPRESS_WARNING_PUSH -DOCTEST_MSVC_SUPPRESS_WARNING(4616) // invalid compiler warning -DOCTEST_MSVC_SUPPRESS_WARNING(4619) // invalid compiler warning -DOCTEST_MSVC_SUPPRESS_WARNING(4996) // The compiler encountered a deprecated declaration -DOCTEST_MSVC_SUPPRESS_WARNING(4706) // assignment within conditional expression -DOCTEST_MSVC_SUPPRESS_WARNING(4512) // 'class' : assignment operator could not be generated -DOCTEST_MSVC_SUPPRESS_WARNING(4127) // conditional expression is constant -DOCTEST_MSVC_SUPPRESS_WARNING(4820) // padding -DOCTEST_MSVC_SUPPRESS_WARNING(4625) // copy constructor was implicitly defined as deleted -DOCTEST_MSVC_SUPPRESS_WARNING(4626) // assignment operator was implicitly defined as deleted -DOCTEST_MSVC_SUPPRESS_WARNING(5027) // move assignment operator was implicitly defined as deleted -DOCTEST_MSVC_SUPPRESS_WARNING(5026) // move constructor was implicitly defined as deleted -DOCTEST_MSVC_SUPPRESS_WARNING(4623) // default constructor was implicitly defined as deleted -DOCTEST_MSVC_SUPPRESS_WARNING(4640) // construction of local static object is not thread-safe -// static analysis -DOCTEST_MSVC_SUPPRESS_WARNING(26439) // This kind of function may not throw. Declare it 'noexcept' -DOCTEST_MSVC_SUPPRESS_WARNING(26495) // Always initialize a member variable -DOCTEST_MSVC_SUPPRESS_WARNING(26451) // Arithmetic overflow ... -DOCTEST_MSVC_SUPPRESS_WARNING(26444) // Avoid unnamed objects with custom construction and dtr... - -// 4548 - expression before comma has no effect; expected expression with side - effect -// 4265 - class has virtual functions, but destructor is not virtual -// 4986 - exception specification does not match previous declaration -// 4350 - behavior change: 'member1' called instead of 'member2' -// 4668 - 'x' is not defined as a preprocessor macro, replacing with '0' for '#if/#elif' -// 4365 - conversion from 'int' to 'unsigned long', signed/unsigned mismatch -// 4774 - format string expected in argument 'x' is not a string literal -// 4820 - padding in structs - -// only 4 should be disabled globally: -// - 4514 # unreferenced inline function has been removed -// - 4571 # SEH related -// - 4710 # function not inlined -// - 4711 # function 'x' selected for automatic inline expansion - -#define DOCTEST_MAKE_STD_HEADERS_CLEAN_FROM_WARNINGS_ON_WALL_BEGIN \ - DOCTEST_MSVC_SUPPRESS_WARNING_PUSH \ - DOCTEST_MSVC_SUPPRESS_WARNING(4548) \ - DOCTEST_MSVC_SUPPRESS_WARNING(4265) \ - DOCTEST_MSVC_SUPPRESS_WARNING(4986) \ - DOCTEST_MSVC_SUPPRESS_WARNING(4350) \ - DOCTEST_MSVC_SUPPRESS_WARNING(4668) \ - DOCTEST_MSVC_SUPPRESS_WARNING(4365) \ - DOCTEST_MSVC_SUPPRESS_WARNING(4774) \ - DOCTEST_MSVC_SUPPRESS_WARNING(4820) \ - DOCTEST_MSVC_SUPPRESS_WARNING(4625) \ - DOCTEST_MSVC_SUPPRESS_WARNING(4626) \ - DOCTEST_MSVC_SUPPRESS_WARNING(5027) \ - DOCTEST_MSVC_SUPPRESS_WARNING(5026) \ - DOCTEST_MSVC_SUPPRESS_WARNING(4623) \ - DOCTEST_MSVC_SUPPRESS_WARNING(5039) \ - DOCTEST_MSVC_SUPPRESS_WARNING(5045) \ - DOCTEST_MSVC_SUPPRESS_WARNING(5105) - -#define DOCTEST_MAKE_STD_HEADERS_CLEAN_FROM_WARNINGS_ON_WALL_END DOCTEST_MSVC_SUPPRESS_WARNING_POP - -// ================================================================================================= -// == FEATURE DETECTION ============================================================================ -// ================================================================================================= - -// general compiler feature support table: https://en.cppreference.com/w/cpp/compiler_support -// MSVC C++11 feature support table: https://msdn.microsoft.com/en-us/library/hh567368.aspx -// GCC C++11 feature support table: https://gcc.gnu.org/projects/cxx-status.html -// MSVC version table: -// https://en.wikipedia.org/wiki/Microsoft_Visual_C%2B%2B#Internal_version_numbering -// MSVC++ 14.2 (16) _MSC_VER == 1920 (Visual Studio 2019) -// MSVC++ 14.1 (15) _MSC_VER == 1910 (Visual Studio 2017) -// MSVC++ 14.0 _MSC_VER == 1900 (Visual Studio 2015) -// MSVC++ 12.0 _MSC_VER == 1800 (Visual Studio 2013) -// MSVC++ 11.0 _MSC_VER == 1700 (Visual Studio 2012) -// MSVC++ 10.0 _MSC_VER == 1600 (Visual Studio 2010) -// MSVC++ 9.0 _MSC_VER == 1500 (Visual Studio 2008) -// MSVC++ 8.0 _MSC_VER == 1400 (Visual Studio 2005) - -#if DOCTEST_MSVC && !defined(DOCTEST_CONFIG_WINDOWS_SEH) -#define DOCTEST_CONFIG_WINDOWS_SEH -#endif // MSVC -#if defined(DOCTEST_CONFIG_NO_WINDOWS_SEH) && defined(DOCTEST_CONFIG_WINDOWS_SEH) -#undef DOCTEST_CONFIG_WINDOWS_SEH -#endif // DOCTEST_CONFIG_NO_WINDOWS_SEH - -#if !defined(_WIN32) && !defined(__QNX__) && !defined(DOCTEST_CONFIG_POSIX_SIGNALS) && \ - !defined(__EMSCRIPTEN__) -#define DOCTEST_CONFIG_POSIX_SIGNALS -#endif // _WIN32 -#if defined(DOCTEST_CONFIG_NO_POSIX_SIGNALS) && defined(DOCTEST_CONFIG_POSIX_SIGNALS) -#undef DOCTEST_CONFIG_POSIX_SIGNALS -#endif // DOCTEST_CONFIG_NO_POSIX_SIGNALS - -#ifndef DOCTEST_CONFIG_NO_EXCEPTIONS -#if !defined(__cpp_exceptions) && !defined(__EXCEPTIONS) && !defined(_CPPUNWIND) -#define DOCTEST_CONFIG_NO_EXCEPTIONS -#endif // no exceptions -#endif // DOCTEST_CONFIG_NO_EXCEPTIONS - -#ifdef DOCTEST_CONFIG_NO_EXCEPTIONS_BUT_WITH_ALL_ASSERTS -#ifndef DOCTEST_CONFIG_NO_EXCEPTIONS -#define DOCTEST_CONFIG_NO_EXCEPTIONS -#endif // DOCTEST_CONFIG_NO_EXCEPTIONS -#endif // DOCTEST_CONFIG_NO_EXCEPTIONS_BUT_WITH_ALL_ASSERTS - -#if defined(DOCTEST_CONFIG_NO_EXCEPTIONS) && !defined(DOCTEST_CONFIG_NO_TRY_CATCH_IN_ASSERTS) -#define DOCTEST_CONFIG_NO_TRY_CATCH_IN_ASSERTS -#endif // DOCTEST_CONFIG_NO_EXCEPTIONS && !DOCTEST_CONFIG_NO_TRY_CATCH_IN_ASSERTS - -#if defined(DOCTEST_CONFIG_IMPLEMENT_WITH_MAIN) && !defined(DOCTEST_CONFIG_IMPLEMENT) -#define DOCTEST_CONFIG_IMPLEMENT -#endif // DOCTEST_CONFIG_IMPLEMENT_WITH_MAIN - -#if defined(_WIN32) || defined(__CYGWIN__) -#if DOCTEST_MSVC -#define DOCTEST_SYMBOL_EXPORT __declspec(dllexport) -#define DOCTEST_SYMBOL_IMPORT __declspec(dllimport) -#else // MSVC -#define DOCTEST_SYMBOL_EXPORT __attribute__((dllexport)) -#define DOCTEST_SYMBOL_IMPORT __attribute__((dllimport)) -#endif // MSVC -#else // _WIN32 -#define DOCTEST_SYMBOL_EXPORT __attribute__((visibility("default"))) -#define DOCTEST_SYMBOL_IMPORT -#endif // _WIN32 - -#ifdef DOCTEST_CONFIG_IMPLEMENTATION_IN_DLL -#ifdef DOCTEST_CONFIG_IMPLEMENT -#define DOCTEST_INTERFACE DOCTEST_SYMBOL_EXPORT -#else // DOCTEST_CONFIG_IMPLEMENT -#define DOCTEST_INTERFACE DOCTEST_SYMBOL_IMPORT -#endif // DOCTEST_CONFIG_IMPLEMENT -#else // DOCTEST_CONFIG_IMPLEMENTATION_IN_DLL -#define DOCTEST_INTERFACE -#endif // DOCTEST_CONFIG_IMPLEMENTATION_IN_DLL - -#define DOCTEST_EMPTY - -#if DOCTEST_MSVC -#define DOCTEST_NOINLINE __declspec(noinline) -#define DOCTEST_UNUSED -#define DOCTEST_ALIGNMENT(x) -#define DOCTEST_NORETURN __declspec(noreturn) -#if DOCTEST_MSVC < DOCTEST_COMPILER(19, 0, 0) -#define DOCTEST_THREAD_LOCAL /* not supported */ -#define DOCTEST_NOEXCEPT /* not supported */ -#else -#define DOCTEST_THREAD_LOCAL __declspec(thread) -#define DOCTEST_NOEXCEPT noexcept -#endif // MSVC version >= 19 -#else // MSVC -#define DOCTEST_NOINLINE __attribute__((noinline)) -#define DOCTEST_UNUSED __attribute__((unused)) -#define DOCTEST_ALIGNMENT(x) __attribute__((aligned(x))) -#define DOCTEST_NORETURN __attribute__((noreturn)) -#if DOCTEST_GCC < DOCTEST_COMPILER(4, 8, 0) -#define DOCTEST_THREAD_LOCAL /* not supported */ -#else // GCC >= 4.8.0 -#define DOCTEST_THREAD_LOCAL thread_local -#endif // GCC version -#define DOCTEST_NOEXCEPT noexcept -#endif // NOT MSVC - - -// ================================================================================================= -// == FEATURE DETECTION END ======================================================================== -// ================================================================================================= - -// internal macros for string concatenation and anonymous variable name generation -#define DOCTEST_CAT_IMPL(s1, s2) s1##s2 -#define DOCTEST_CAT(s1, s2) DOCTEST_CAT_IMPL(s1, s2) -#ifdef __COUNTER__ // not standard and may be missing for some compilers -#define DOCTEST_ANONYMOUS(x) DOCTEST_CAT(x, __COUNTER__) -#else // __COUNTER__ -#define DOCTEST_ANONYMOUS(x) DOCTEST_CAT(x, __LINE__) -#endif // __COUNTER__ - -#define DOCTEST_TOSTR(x) #x - -#ifndef DOCTEST_CONFIG_ASSERTION_PARAMETERS_BY_VALUE -#define DOCTEST_REF_WRAP(x) x& -#else // DOCTEST_CONFIG_ASSERTION_PARAMETERS_BY_VALUE -#define DOCTEST_REF_WRAP(x) x -#endif // DOCTEST_CONFIG_ASSERTION_PARAMETERS_BY_VALUE - -// not using __APPLE__ because... this is how Catch does it -#ifdef __MAC_OS_X_VERSION_MIN_REQUIRED -#define DOCTEST_PLATFORM_MAC -#elif defined(__IPHONE_OS_VERSION_MIN_REQUIRED) -#define DOCTEST_PLATFORM_IPHONE -#elif defined(_WIN32) -#define DOCTEST_PLATFORM_WINDOWS -#else // DOCTEST_PLATFORM -#define DOCTEST_PLATFORM_LINUX -#endif // DOCTEST_PLATFORM - -#define DOCTEST_GLOBAL_NO_WARNINGS(var) \ - DOCTEST_CLANG_SUPPRESS_WARNING_WITH_PUSH("-Wglobal-constructors") \ - DOCTEST_CLANG_SUPPRESS_WARNING("-Wunused-variable") \ - static int var DOCTEST_UNUSED // NOLINT(fuchsia-statically-constructed-objects,cert-err58-cpp) -#define DOCTEST_GLOBAL_NO_WARNINGS_END() DOCTEST_CLANG_SUPPRESS_WARNING_POP - -#ifndef DOCTEST_BREAK_INTO_DEBUGGER -// should probably take a look at https://github.com/scottt/debugbreak -#ifdef DOCTEST_PLATFORM_MAC -#define DOCTEST_BREAK_INTO_DEBUGGER() __asm__("int $3\n" : :) -#elif DOCTEST_MSVC -#define DOCTEST_BREAK_INTO_DEBUGGER() __debugbreak() -#elif defined(__MINGW32__) -DOCTEST_GCC_SUPPRESS_WARNING_WITH_PUSH("-Wredundant-decls") -extern "C" __declspec(dllimport) void __stdcall DebugBreak(); -DOCTEST_GCC_SUPPRESS_WARNING_POP -#define DOCTEST_BREAK_INTO_DEBUGGER() ::DebugBreak() -#else // linux -#define DOCTEST_BREAK_INTO_DEBUGGER() ((void)0) -#endif // linux -#endif // DOCTEST_BREAK_INTO_DEBUGGER - -// this is kept here for backwards compatibility since the config option was changed -#ifdef DOCTEST_CONFIG_USE_IOSFWD -#define DOCTEST_CONFIG_USE_STD_HEADERS -#endif // DOCTEST_CONFIG_USE_IOSFWD - -#ifdef DOCTEST_CONFIG_USE_STD_HEADERS -#include -#include -#if DOCTEST_MSVC >= DOCTEST_COMPILER(19, 20, 0) -// see this issue on why this is needed: https://github.com/onqtam/doctest/issues/183 -#include -#endif // VS 2019 -#else // DOCTEST_CONFIG_USE_STD_HEADERS - -#if DOCTEST_CLANG -// to detect if libc++ is being used with clang (the _LIBCPP_VERSION identifier) -#include -#endif // clang - -#ifdef _LIBCPP_VERSION -#define DOCTEST_STD_NAMESPACE_BEGIN _LIBCPP_BEGIN_NAMESPACE_STD -#define DOCTEST_STD_NAMESPACE_END _LIBCPP_END_NAMESPACE_STD -#else // _LIBCPP_VERSION -#define DOCTEST_STD_NAMESPACE_BEGIN namespace std { -#define DOCTEST_STD_NAMESPACE_END } -#endif // _LIBCPP_VERSION - -// Forward declaring 'X' in namespace std is not permitted by the C++ Standard. -DOCTEST_MSVC_SUPPRESS_WARNING_WITH_PUSH(4643) - -DOCTEST_STD_NAMESPACE_BEGIN // NOLINT (cert-dcl58-cpp) -typedef decltype(nullptr) nullptr_t; -template -struct char_traits; -template <> -struct char_traits; -template -class basic_ostream; -typedef basic_ostream> ostream; -template -class tuple; -#if DOCTEST_MSVC >= DOCTEST_COMPILER(19, 20, 0) -// see this issue on why this is needed: https://github.com/onqtam/doctest/issues/183 -template -class allocator; -template -class basic_string; -using string = basic_string, allocator>; -#endif // VS 2019 -DOCTEST_STD_NAMESPACE_END - -DOCTEST_MSVC_SUPPRESS_WARNING_POP - -#endif // DOCTEST_CONFIG_USE_STD_HEADERS - -#ifdef DOCTEST_CONFIG_INCLUDE_TYPE_TRAITS -#include -#endif // DOCTEST_CONFIG_INCLUDE_TYPE_TRAITS - -namespace doctest { - -DOCTEST_INTERFACE extern bool is_running_in_test; - -// A 24 byte string class (can be as small as 17 for x64 and 13 for x86) that can hold strings with length -// of up to 23 chars on the stack before going on the heap - the last byte of the buffer is used for: -// - "is small" bit - the highest bit - if "0" then it is small - otherwise its "1" (128) -// - if small - capacity left before going on the heap - using the lowest 5 bits -// - if small - 2 bits are left unused - the second and third highest ones -// - if small - acts as a null terminator if strlen() is 23 (24 including the null terminator) -// and the "is small" bit remains "0" ("as well as the capacity left") so its OK -// Idea taken from this lecture about the string implementation of facebook/folly - fbstring -// https://www.youtube.com/watch?v=kPR8h4-qZdk -// TODO: -// - optimizations - like not deleting memory unnecessarily in operator= and etc. -// - resize/reserve/clear -// - substr -// - replace -// - back/front -// - iterator stuff -// - find & friends -// - push_back/pop_back -// - assign/insert/erase -// - relational operators as free functions - taking const char* as one of the params -class DOCTEST_INTERFACE String -{ - static const unsigned len = 24; //!OCLINT avoid private static members - static const unsigned last = len - 1; //!OCLINT avoid private static members - - struct view // len should be more than sizeof(view) - because of the final byte for flags - { - char* ptr; - unsigned size; - unsigned capacity; - }; - - union - { - char buf[len]; - view data; - }; - - bool isOnStack() const { return (buf[last] & 128) == 0; } - void setOnHeap(); - void setLast(unsigned in = last); - - void copy(const String& other); - -public: - String(); - ~String(); - - // cppcheck-suppress noExplicitConstructor - String(const char* in); - String(const char* in, unsigned in_size); - - String(const String& other); - String& operator=(const String& other); - - String& operator+=(const String& other); - String operator+(const String& other) const; - - String(String&& other); - String& operator=(String&& other); - - char operator[](unsigned i) const; - char& operator[](unsigned i); - - // the only functions I'm willing to leave in the interface - available for inlining - const char* c_str() const { return const_cast(this)->c_str(); } // NOLINT - char* c_str() { - if(isOnStack()) - return reinterpret_cast(buf); - return data.ptr; - } - - unsigned size() const; - unsigned capacity() const; - - int compare(const char* other, bool no_case = false) const; - int compare(const String& other, bool no_case = false) const; -}; - -DOCTEST_INTERFACE bool operator==(const String& lhs, const String& rhs); -DOCTEST_INTERFACE bool operator!=(const String& lhs, const String& rhs); -DOCTEST_INTERFACE bool operator<(const String& lhs, const String& rhs); -DOCTEST_INTERFACE bool operator>(const String& lhs, const String& rhs); -DOCTEST_INTERFACE bool operator<=(const String& lhs, const String& rhs); -DOCTEST_INTERFACE bool operator>=(const String& lhs, const String& rhs); - -DOCTEST_INTERFACE std::ostream& operator<<(std::ostream& s, const String& in); - -namespace Color { - enum Enum - { - None = 0, - White, - Red, - Green, - Blue, - Cyan, - Yellow, - Grey, - - Bright = 0x10, - - BrightRed = Bright | Red, - BrightGreen = Bright | Green, - LightGrey = Bright | Grey, - BrightWhite = Bright | White - }; - - DOCTEST_INTERFACE std::ostream& operator<<(std::ostream& s, Color::Enum code); -} // namespace Color - -namespace assertType { - enum Enum - { - // macro traits - - is_warn = 1, - is_check = 2 * is_warn, - is_require = 2 * is_check, - - is_normal = 2 * is_require, - is_throws = 2 * is_normal, - is_throws_as = 2 * is_throws, - is_throws_with = 2 * is_throws_as, - is_nothrow = 2 * is_throws_with, - - is_false = 2 * is_nothrow, - is_unary = 2 * is_false, // not checked anywhere - used just to distinguish the types - - is_eq = 2 * is_unary, - is_ne = 2 * is_eq, - - is_lt = 2 * is_ne, - is_gt = 2 * is_lt, - - is_ge = 2 * is_gt, - is_le = 2 * is_ge, - - // macro types - - DT_WARN = is_normal | is_warn, - DT_CHECK = is_normal | is_check, - DT_REQUIRE = is_normal | is_require, - - DT_WARN_FALSE = is_normal | is_false | is_warn, - DT_CHECK_FALSE = is_normal | is_false | is_check, - DT_REQUIRE_FALSE = is_normal | is_false | is_require, - - DT_WARN_THROWS = is_throws | is_warn, - DT_CHECK_THROWS = is_throws | is_check, - DT_REQUIRE_THROWS = is_throws | is_require, - - DT_WARN_THROWS_AS = is_throws_as | is_warn, - DT_CHECK_THROWS_AS = is_throws_as | is_check, - DT_REQUIRE_THROWS_AS = is_throws_as | is_require, - - DT_WARN_THROWS_WITH = is_throws_with | is_warn, - DT_CHECK_THROWS_WITH = is_throws_with | is_check, - DT_REQUIRE_THROWS_WITH = is_throws_with | is_require, - - DT_WARN_THROWS_WITH_AS = is_throws_with | is_throws_as | is_warn, - DT_CHECK_THROWS_WITH_AS = is_throws_with | is_throws_as | is_check, - DT_REQUIRE_THROWS_WITH_AS = is_throws_with | is_throws_as | is_require, - - DT_WARN_NOTHROW = is_nothrow | is_warn, - DT_CHECK_NOTHROW = is_nothrow | is_check, - DT_REQUIRE_NOTHROW = is_nothrow | is_require, - - DT_WARN_EQ = is_normal | is_eq | is_warn, - DT_CHECK_EQ = is_normal | is_eq | is_check, - DT_REQUIRE_EQ = is_normal | is_eq | is_require, - - DT_WARN_NE = is_normal | is_ne | is_warn, - DT_CHECK_NE = is_normal | is_ne | is_check, - DT_REQUIRE_NE = is_normal | is_ne | is_require, - - DT_WARN_GT = is_normal | is_gt | is_warn, - DT_CHECK_GT = is_normal | is_gt | is_check, - DT_REQUIRE_GT = is_normal | is_gt | is_require, - - DT_WARN_LT = is_normal | is_lt | is_warn, - DT_CHECK_LT = is_normal | is_lt | is_check, - DT_REQUIRE_LT = is_normal | is_lt | is_require, - - DT_WARN_GE = is_normal | is_ge | is_warn, - DT_CHECK_GE = is_normal | is_ge | is_check, - DT_REQUIRE_GE = is_normal | is_ge | is_require, - - DT_WARN_LE = is_normal | is_le | is_warn, - DT_CHECK_LE = is_normal | is_le | is_check, - DT_REQUIRE_LE = is_normal | is_le | is_require, - - DT_WARN_UNARY = is_normal | is_unary | is_warn, - DT_CHECK_UNARY = is_normal | is_unary | is_check, - DT_REQUIRE_UNARY = is_normal | is_unary | is_require, - - DT_WARN_UNARY_FALSE = is_normal | is_false | is_unary | is_warn, - DT_CHECK_UNARY_FALSE = is_normal | is_false | is_unary | is_check, - DT_REQUIRE_UNARY_FALSE = is_normal | is_false | is_unary | is_require, - }; -} // namespace assertType - -DOCTEST_INTERFACE const char* assertString(assertType::Enum at); -DOCTEST_INTERFACE const char* failureString(assertType::Enum at); -DOCTEST_INTERFACE const char* skipPathFromFilename(const char* file); - -struct DOCTEST_INTERFACE TestCaseData -{ - const char* m_file; // the file in which the test was registered - unsigned m_line; // the line where the test was registered - const char* m_name; // name of the test case - const char* m_test_suite; // the test suite in which the test was added - const char* m_description; - bool m_skip; - bool m_may_fail; - bool m_should_fail; - int m_expected_failures; - double m_timeout; -}; - -struct DOCTEST_INTERFACE AssertData -{ - // common - for all asserts - const TestCaseData* m_test_case; - assertType::Enum m_at; - const char* m_file; - int m_line; - const char* m_expr; - bool m_failed; - - // exception-related - for all asserts - bool m_threw; - String m_exception; - - // for normal asserts - String m_decomp; - - // for specific exception-related asserts - bool m_threw_as; - const char* m_exception_type; - const char* m_exception_string; -}; - -struct DOCTEST_INTERFACE MessageData -{ - String m_string; - const char* m_file; - int m_line; - assertType::Enum m_severity; -}; - -struct DOCTEST_INTERFACE SubcaseSignature -{ - const char* m_name; - const char* m_file; - int m_line; - - bool operator<(const SubcaseSignature& other) const; -}; - -struct DOCTEST_INTERFACE IContextScope -{ - IContextScope(); - virtual ~IContextScope(); - virtual void stringify(std::ostream*) const = 0; -}; - -struct ContextOptions //!OCLINT too many fields -{ - std::ostream* cout; // stdout stream - std::cout by default - std::ostream* cerr; // stderr stream - std::cerr by default - String binary_name; // the test binary name - - // == parameters from the command line - String out; // output filename - String order_by; // how tests should be ordered - unsigned rand_seed; // the seed for rand ordering - - unsigned first; // the first (matching) test to be executed - unsigned last; // the last (matching) test to be executed - - int abort_after; // stop tests after this many failed assertions - int subcase_filter_levels; // apply the subcase filters for the first N levels - - bool success; // include successful assertions in output - bool case_sensitive; // if filtering should be case sensitive - bool exit; // if the program should be exited after the tests are ran/whatever - bool duration; // print the time duration of each test case - bool no_throw; // to skip exceptions-related assertion macros - bool no_exitcode; // if the framework should return 0 as the exitcode - bool no_run; // to not run the tests at all (can be done with an "*" exclude) - bool no_version; // to not print the version of the framework - bool no_colors; // if output to the console should be colorized - bool force_colors; // forces the use of colors even when a tty cannot be detected - bool no_breaks; // to not break into the debugger - bool no_skip; // don't skip test cases which are marked to be skipped - bool gnu_file_line; // if line numbers should be surrounded with :x: and not (x): - bool no_path_in_filenames; // if the path to files should be removed from the output - bool no_line_numbers; // if source code line numbers should be omitted from the output - bool no_skipped_summary; // don't print "skipped" in the summary !!! UNDOCUMENTED !!! - - bool help; // to print the help - bool version; // to print the version - bool count; // if only the count of matching tests is to be retrieved - bool list_test_cases; // to list all tests matching the filters - bool list_test_suites; // to list all suites matching the filters - bool list_reporters; // lists all registered reporters -}; - -namespace detail { -#if defined(DOCTEST_CONFIG_TREAT_CHAR_STAR_AS_STRING) || defined(DOCTEST_CONFIG_INCLUDE_TYPE_TRAITS) - template - struct enable_if - {}; - - template - struct enable_if - { typedef TYPE type; }; -#endif // DOCTEST_CONFIG_TREAT_CHAR_STAR_AS_STRING) || DOCTEST_CONFIG_INCLUDE_TYPE_TRAITS - - // clang-format off - template struct remove_reference { typedef T type; }; - template struct remove_reference { typedef T type; }; - template struct remove_reference { typedef T type; }; - - template struct remove_const { typedef T type; }; - template struct remove_const { typedef T type; }; - // clang-format on - - template - struct deferred_false - // cppcheck-suppress unusedStructMember - { static const bool value = false; }; - - namespace has_insertion_operator_impl { - typedef char no; - typedef char yes[2]; - - struct any_t - { - template - // cppcheck-suppress noExplicitConstructor - any_t(const DOCTEST_REF_WRAP(T)); - }; - - yes& testStreamable(std::ostream&); - no testStreamable(no); - - no operator<<(const std::ostream&, const any_t&); - - template - struct has_insertion_operator - { - static std::ostream& s; - static const DOCTEST_REF_WRAP(T) t; - static const bool value = sizeof(decltype(testStreamable(s << t))) == sizeof(yes); - }; - } // namespace has_insertion_operator_impl - - template - struct has_insertion_operator : has_insertion_operator_impl::has_insertion_operator - {}; - - DOCTEST_INTERFACE void my_memcpy(void* dest, const void* src, unsigned num); - - DOCTEST_INTERFACE std::ostream* getTlsOss(); // returns a thread-local ostringstream - DOCTEST_INTERFACE String getTlsOssResult(); - - template - struct StringMakerBase - { - template - static String convert(const DOCTEST_REF_WRAP(T)) { - return "{?}"; - } - }; - - template <> - struct StringMakerBase - { - template - static String convert(const DOCTEST_REF_WRAP(T) in) { - *getTlsOss() << in; - return getTlsOssResult(); - } - }; - - DOCTEST_INTERFACE String rawMemoryToString(const void* object, unsigned size); - - template - String rawMemoryToString(const DOCTEST_REF_WRAP(T) object) { - return rawMemoryToString(&object, sizeof(object)); - } - - template - const char* type_to_string() { - return "<>"; - } -} // namespace detail - -template -struct StringMaker : public detail::StringMakerBase::value> -{}; - -template -struct StringMaker -{ - template - static String convert(U* p) { - if(p) - return detail::rawMemoryToString(p); - return "NULL"; - } -}; - -template -struct StringMaker -{ - static String convert(R C::*p) { - if(p) - return detail::rawMemoryToString(p); - return "NULL"; - } -}; - -template -String toString(const DOCTEST_REF_WRAP(T) value) { - return StringMaker::convert(value); -} - -#ifdef DOCTEST_CONFIG_TREAT_CHAR_STAR_AS_STRING -DOCTEST_INTERFACE String toString(char* in); -DOCTEST_INTERFACE String toString(const char* in); -#endif // DOCTEST_CONFIG_TREAT_CHAR_STAR_AS_STRING -DOCTEST_INTERFACE String toString(bool in); -DOCTEST_INTERFACE String toString(float in); -DOCTEST_INTERFACE String toString(double in); -DOCTEST_INTERFACE String toString(double long in); - -DOCTEST_INTERFACE String toString(char in); -DOCTEST_INTERFACE String toString(char signed in); -DOCTEST_INTERFACE String toString(char unsigned in); -DOCTEST_INTERFACE String toString(int short in); -DOCTEST_INTERFACE String toString(int short unsigned in); -DOCTEST_INTERFACE String toString(int in); -DOCTEST_INTERFACE String toString(int unsigned in); -DOCTEST_INTERFACE String toString(int long in); -DOCTEST_INTERFACE String toString(int long unsigned in); -DOCTEST_INTERFACE String toString(int long long in); -DOCTEST_INTERFACE String toString(int long long unsigned in); -DOCTEST_INTERFACE String toString(std::nullptr_t in); - -#if DOCTEST_MSVC >= DOCTEST_COMPILER(19, 20, 0) -// see this issue on why this is needed: https://github.com/onqtam/doctest/issues/183 -DOCTEST_INTERFACE String toString(const std::string& in); -#endif // VS 2019 - -class DOCTEST_INTERFACE Approx -{ -public: - explicit Approx(double value); - - Approx operator()(double value) const; - -#ifdef DOCTEST_CONFIG_INCLUDE_TYPE_TRAITS - template - explicit Approx(const T& value, - typename detail::enable_if::value>::type* = - static_cast(nullptr)) { - *this = Approx(static_cast(value)); - } -#endif // DOCTEST_CONFIG_INCLUDE_TYPE_TRAITS - - Approx& epsilon(double newEpsilon); - -#ifdef DOCTEST_CONFIG_INCLUDE_TYPE_TRAITS - template - typename detail::enable_if::value, Approx&>::type epsilon( - const T& newEpsilon) { - m_epsilon = static_cast(newEpsilon); - return *this; - } -#endif // DOCTEST_CONFIG_INCLUDE_TYPE_TRAITS - - Approx& scale(double newScale); - -#ifdef DOCTEST_CONFIG_INCLUDE_TYPE_TRAITS - template - typename detail::enable_if::value, Approx&>::type scale( - const T& newScale) { - m_scale = static_cast(newScale); - return *this; - } -#endif // DOCTEST_CONFIG_INCLUDE_TYPE_TRAITS - - // clang-format off - DOCTEST_INTERFACE friend bool operator==(double lhs, const Approx & rhs); - DOCTEST_INTERFACE friend bool operator==(const Approx & lhs, double rhs); - DOCTEST_INTERFACE friend bool operator!=(double lhs, const Approx & rhs); - DOCTEST_INTERFACE friend bool operator!=(const Approx & lhs, double rhs); - DOCTEST_INTERFACE friend bool operator<=(double lhs, const Approx & rhs); - DOCTEST_INTERFACE friend bool operator<=(const Approx & lhs, double rhs); - DOCTEST_INTERFACE friend bool operator>=(double lhs, const Approx & rhs); - DOCTEST_INTERFACE friend bool operator>=(const Approx & lhs, double rhs); - DOCTEST_INTERFACE friend bool operator< (double lhs, const Approx & rhs); - DOCTEST_INTERFACE friend bool operator< (const Approx & lhs, double rhs); - DOCTEST_INTERFACE friend bool operator> (double lhs, const Approx & rhs); - DOCTEST_INTERFACE friend bool operator> (const Approx & lhs, double rhs); - - DOCTEST_INTERFACE friend String toString(const Approx& in); - -#ifdef DOCTEST_CONFIG_INCLUDE_TYPE_TRAITS -#define DOCTEST_APPROX_PREFIX \ - template friend typename detail::enable_if::value, bool>::type - - DOCTEST_APPROX_PREFIX operator==(const T& lhs, const Approx& rhs) { return operator==(double(lhs), rhs); } - DOCTEST_APPROX_PREFIX operator==(const Approx& lhs, const T& rhs) { return operator==(rhs, lhs); } - DOCTEST_APPROX_PREFIX operator!=(const T& lhs, const Approx& rhs) { return !operator==(lhs, rhs); } - DOCTEST_APPROX_PREFIX operator!=(const Approx& lhs, const T& rhs) { return !operator==(rhs, lhs); } - DOCTEST_APPROX_PREFIX operator<=(const T& lhs, const Approx& rhs) { return double(lhs) < rhs.m_value || lhs == rhs; } - DOCTEST_APPROX_PREFIX operator<=(const Approx& lhs, const T& rhs) { return lhs.m_value < double(rhs) || lhs == rhs; } - DOCTEST_APPROX_PREFIX operator>=(const T& lhs, const Approx& rhs) { return double(lhs) > rhs.m_value || lhs == rhs; } - DOCTEST_APPROX_PREFIX operator>=(const Approx& lhs, const T& rhs) { return lhs.m_value > double(rhs) || lhs == rhs; } - DOCTEST_APPROX_PREFIX operator< (const T& lhs, const Approx& rhs) { return double(lhs) < rhs.m_value && lhs != rhs; } - DOCTEST_APPROX_PREFIX operator< (const Approx& lhs, const T& rhs) { return lhs.m_value < double(rhs) && lhs != rhs; } - DOCTEST_APPROX_PREFIX operator> (const T& lhs, const Approx& rhs) { return double(lhs) > rhs.m_value && lhs != rhs; } - DOCTEST_APPROX_PREFIX operator> (const Approx& lhs, const T& rhs) { return lhs.m_value > double(rhs) && lhs != rhs; } -#undef DOCTEST_APPROX_PREFIX -#endif // DOCTEST_CONFIG_INCLUDE_TYPE_TRAITS - - // clang-format on - -private: - double m_epsilon; - double m_scale; - double m_value; -}; - -DOCTEST_INTERFACE String toString(const Approx& in); - -DOCTEST_INTERFACE const ContextOptions* getContextOptions(); - -#if !defined(DOCTEST_CONFIG_DISABLE) - -namespace detail { - // clang-format off -#ifdef DOCTEST_CONFIG_TREAT_CHAR_STAR_AS_STRING - template struct decay_array { typedef T type; }; - template struct decay_array { typedef T* type; }; - template struct decay_array { typedef T* type; }; - - template struct not_char_pointer { enum { value = 1 }; }; - template<> struct not_char_pointer { enum { value = 0 }; }; - template<> struct not_char_pointer { enum { value = 0 }; }; - - template struct can_use_op : public not_char_pointer::type> {}; -#endif // DOCTEST_CONFIG_TREAT_CHAR_STAR_AS_STRING - // clang-format on - - struct DOCTEST_INTERFACE TestFailureException - { - }; - - DOCTEST_INTERFACE bool checkIfShouldThrow(assertType::Enum at); - -#ifndef DOCTEST_CONFIG_NO_EXCEPTIONS - DOCTEST_NORETURN -#endif // DOCTEST_CONFIG_NO_EXCEPTIONS - DOCTEST_INTERFACE void throwException(); - - struct DOCTEST_INTERFACE Subcase - { - SubcaseSignature m_signature; - bool m_entered = false; - - Subcase(const char* name, const char* file, int line); - ~Subcase(); - - operator bool() const; - }; - - template - String stringifyBinaryExpr(const DOCTEST_REF_WRAP(L) lhs, const char* op, - const DOCTEST_REF_WRAP(R) rhs) { - return toString(lhs) + op + toString(rhs); - } - -#define DOCTEST_DO_BINARY_EXPRESSION_COMPARISON(op, op_str, op_macro) \ - template \ - DOCTEST_NOINLINE Result operator op(const DOCTEST_REF_WRAP(R) rhs) { \ - bool res = op_macro(lhs, rhs); \ - if(m_at & assertType::is_false) \ - res = !res; \ - if(!res || doctest::getContextOptions()->success) \ - return Result(res, stringifyBinaryExpr(lhs, op_str, rhs)); \ - return Result(res); \ - } - - // more checks could be added - like in Catch: - // https://github.com/catchorg/Catch2/pull/1480/files - // https://github.com/catchorg/Catch2/pull/1481/files -#define DOCTEST_FORBIT_EXPRESSION(rt, op) \ - template \ - rt& operator op(const R&) { \ - static_assert(deferred_false::value, \ - "Expression Too Complex Please Rewrite As Binary Comparison!"); \ - return *this; \ - } - - struct DOCTEST_INTERFACE Result - { - bool m_passed; - String m_decomp; - - Result(bool passed, const String& decomposition = String()); - - // forbidding some expressions based on this table: http://en.cppreference.com/w/cpp/language/operator_precedence - DOCTEST_FORBIT_EXPRESSION(Result, &) - DOCTEST_FORBIT_EXPRESSION(Result, ^) - DOCTEST_FORBIT_EXPRESSION(Result, |) - DOCTEST_FORBIT_EXPRESSION(Result, &&) - DOCTEST_FORBIT_EXPRESSION(Result, ||) - DOCTEST_FORBIT_EXPRESSION(Result, ==) - DOCTEST_FORBIT_EXPRESSION(Result, !=) - DOCTEST_FORBIT_EXPRESSION(Result, <) - DOCTEST_FORBIT_EXPRESSION(Result, >) - DOCTEST_FORBIT_EXPRESSION(Result, <=) - DOCTEST_FORBIT_EXPRESSION(Result, >=) - DOCTEST_FORBIT_EXPRESSION(Result, =) - DOCTEST_FORBIT_EXPRESSION(Result, +=) - DOCTEST_FORBIT_EXPRESSION(Result, -=) - DOCTEST_FORBIT_EXPRESSION(Result, *=) - DOCTEST_FORBIT_EXPRESSION(Result, /=) - DOCTEST_FORBIT_EXPRESSION(Result, %=) - DOCTEST_FORBIT_EXPRESSION(Result, <<=) - DOCTEST_FORBIT_EXPRESSION(Result, >>=) - DOCTEST_FORBIT_EXPRESSION(Result, &=) - DOCTEST_FORBIT_EXPRESSION(Result, ^=) - DOCTEST_FORBIT_EXPRESSION(Result, |=) - }; - -#ifndef DOCTEST_CONFIG_NO_COMPARISON_WARNING_SUPPRESSION - - DOCTEST_CLANG_SUPPRESS_WARNING_PUSH - DOCTEST_CLANG_SUPPRESS_WARNING("-Wsign-conversion") - DOCTEST_CLANG_SUPPRESS_WARNING("-Wsign-compare") - //DOCTEST_CLANG_SUPPRESS_WARNING("-Wdouble-promotion") - //DOCTEST_CLANG_SUPPRESS_WARNING("-Wconversion") - //DOCTEST_CLANG_SUPPRESS_WARNING("-Wfloat-equal") - - DOCTEST_GCC_SUPPRESS_WARNING_PUSH - DOCTEST_GCC_SUPPRESS_WARNING("-Wsign-conversion") - DOCTEST_GCC_SUPPRESS_WARNING("-Wsign-compare") - //DOCTEST_GCC_SUPPRESS_WARNING("-Wdouble-promotion") - //DOCTEST_GCC_SUPPRESS_WARNING("-Wconversion") - //DOCTEST_GCC_SUPPRESS_WARNING("-Wfloat-equal") - - DOCTEST_MSVC_SUPPRESS_WARNING_PUSH - // http://stackoverflow.com/questions/39479163 what's the difference between 4018 and 4389 - DOCTEST_MSVC_SUPPRESS_WARNING(4388) // signed/unsigned mismatch - DOCTEST_MSVC_SUPPRESS_WARNING(4389) // 'operator' : signed/unsigned mismatch - DOCTEST_MSVC_SUPPRESS_WARNING(4018) // 'expression' : signed/unsigned mismatch - //DOCTEST_MSVC_SUPPRESS_WARNING(4805) // 'operation' : unsafe mix of type 'type' and type 'type' in operation - -#endif // DOCTEST_CONFIG_NO_COMPARISON_WARNING_SUPPRESSION - - // clang-format off -#ifndef DOCTEST_CONFIG_TREAT_CHAR_STAR_AS_STRING -#define DOCTEST_COMPARISON_RETURN_TYPE bool -#else // DOCTEST_CONFIG_TREAT_CHAR_STAR_AS_STRING -#define DOCTEST_COMPARISON_RETURN_TYPE typename enable_if::value || can_use_op::value, bool>::type - inline bool eq(const char* lhs, const char* rhs) { return String(lhs) == String(rhs); } - inline bool ne(const char* lhs, const char* rhs) { return String(lhs) != String(rhs); } - inline bool lt(const char* lhs, const char* rhs) { return String(lhs) < String(rhs); } - inline bool gt(const char* lhs, const char* rhs) { return String(lhs) > String(rhs); } - inline bool le(const char* lhs, const char* rhs) { return String(lhs) <= String(rhs); } - inline bool ge(const char* lhs, const char* rhs) { return String(lhs) >= String(rhs); } -#endif // DOCTEST_CONFIG_TREAT_CHAR_STAR_AS_STRING - // clang-format on - -#define DOCTEST_RELATIONAL_OP(name, op) \ - template \ - DOCTEST_COMPARISON_RETURN_TYPE name(const DOCTEST_REF_WRAP(L) lhs, \ - const DOCTEST_REF_WRAP(R) rhs) { \ - return lhs op rhs; \ - } - - DOCTEST_RELATIONAL_OP(eq, ==) - DOCTEST_RELATIONAL_OP(ne, !=) - DOCTEST_RELATIONAL_OP(lt, <) - DOCTEST_RELATIONAL_OP(gt, >) - DOCTEST_RELATIONAL_OP(le, <=) - DOCTEST_RELATIONAL_OP(ge, >=) - -#ifndef DOCTEST_CONFIG_TREAT_CHAR_STAR_AS_STRING -#define DOCTEST_CMP_EQ(l, r) l == r -#define DOCTEST_CMP_NE(l, r) l != r -#define DOCTEST_CMP_GT(l, r) l > r -#define DOCTEST_CMP_LT(l, r) l < r -#define DOCTEST_CMP_GE(l, r) l >= r -#define DOCTEST_CMP_LE(l, r) l <= r -#else // DOCTEST_CONFIG_TREAT_CHAR_STAR_AS_STRING -#define DOCTEST_CMP_EQ(l, r) eq(l, r) -#define DOCTEST_CMP_NE(l, r) ne(l, r) -#define DOCTEST_CMP_GT(l, r) gt(l, r) -#define DOCTEST_CMP_LT(l, r) lt(l, r) -#define DOCTEST_CMP_GE(l, r) ge(l, r) -#define DOCTEST_CMP_LE(l, r) le(l, r) -#endif // DOCTEST_CONFIG_TREAT_CHAR_STAR_AS_STRING - - template - // cppcheck-suppress copyCtorAndEqOperator - struct Expression_lhs - { - L lhs; - assertType::Enum m_at; - - explicit Expression_lhs(L in, assertType::Enum at) - : lhs(in) - , m_at(at) {} - - DOCTEST_NOINLINE operator Result() { - bool res = !!lhs; - if(m_at & assertType::is_false) //!OCLINT bitwise operator in conditional - res = !res; - - if(!res || getContextOptions()->success) - return Result(res, toString(lhs)); - return Result(res); - } - - // clang-format off - DOCTEST_DO_BINARY_EXPRESSION_COMPARISON(==, " == ", DOCTEST_CMP_EQ) //!OCLINT bitwise operator in conditional - DOCTEST_DO_BINARY_EXPRESSION_COMPARISON(!=, " != ", DOCTEST_CMP_NE) //!OCLINT bitwise operator in conditional - DOCTEST_DO_BINARY_EXPRESSION_COMPARISON(>, " > ", DOCTEST_CMP_GT) //!OCLINT bitwise operator in conditional - DOCTEST_DO_BINARY_EXPRESSION_COMPARISON(<, " < ", DOCTEST_CMP_LT) //!OCLINT bitwise operator in conditional - DOCTEST_DO_BINARY_EXPRESSION_COMPARISON(>=, " >= ", DOCTEST_CMP_GE) //!OCLINT bitwise operator in conditional - DOCTEST_DO_BINARY_EXPRESSION_COMPARISON(<=, " <= ", DOCTEST_CMP_LE) //!OCLINT bitwise operator in conditional - // clang-format on - - // forbidding some expressions based on this table: http://en.cppreference.com/w/cpp/language/operator_precedence - DOCTEST_FORBIT_EXPRESSION(Expression_lhs, &) - DOCTEST_FORBIT_EXPRESSION(Expression_lhs, ^) - DOCTEST_FORBIT_EXPRESSION(Expression_lhs, |) - DOCTEST_FORBIT_EXPRESSION(Expression_lhs, &&) - DOCTEST_FORBIT_EXPRESSION(Expression_lhs, ||) - DOCTEST_FORBIT_EXPRESSION(Expression_lhs, =) - DOCTEST_FORBIT_EXPRESSION(Expression_lhs, +=) - DOCTEST_FORBIT_EXPRESSION(Expression_lhs, -=) - DOCTEST_FORBIT_EXPRESSION(Expression_lhs, *=) - DOCTEST_FORBIT_EXPRESSION(Expression_lhs, /=) - DOCTEST_FORBIT_EXPRESSION(Expression_lhs, %=) - DOCTEST_FORBIT_EXPRESSION(Expression_lhs, <<=) - DOCTEST_FORBIT_EXPRESSION(Expression_lhs, >>=) - DOCTEST_FORBIT_EXPRESSION(Expression_lhs, &=) - DOCTEST_FORBIT_EXPRESSION(Expression_lhs, ^=) - DOCTEST_FORBIT_EXPRESSION(Expression_lhs, |=) - // these 2 are unfortunate because they should be allowed - they have higher precedence over the comparisons, but the - // ExpressionDecomposer class uses the left shift operator to capture the left operand of the binary expression... - DOCTEST_FORBIT_EXPRESSION(Expression_lhs, <<) - DOCTEST_FORBIT_EXPRESSION(Expression_lhs, >>) - }; - -#ifndef DOCTEST_CONFIG_NO_COMPARISON_WARNING_SUPPRESSION - - DOCTEST_CLANG_SUPPRESS_WARNING_POP - DOCTEST_MSVC_SUPPRESS_WARNING_POP - DOCTEST_GCC_SUPPRESS_WARNING_POP - -#endif // DOCTEST_CONFIG_NO_COMPARISON_WARNING_SUPPRESSION - - struct DOCTEST_INTERFACE ExpressionDecomposer - { - assertType::Enum m_at; - - ExpressionDecomposer(assertType::Enum at); - - // The right operator for capturing expressions is "<=" instead of "<<" (based on the operator precedence table) - // but then there will be warnings from GCC about "-Wparentheses" and since "_Pragma()" is problematic this will stay for now... - // https://github.com/catchorg/Catch2/issues/870 - // https://github.com/catchorg/Catch2/issues/565 - template - Expression_lhs operator<<(const DOCTEST_REF_WRAP(L) operand) { - return Expression_lhs(operand, m_at); - } - }; - - struct DOCTEST_INTERFACE TestSuite - { - const char* m_test_suite; - const char* m_description; - bool m_skip; - bool m_may_fail; - bool m_should_fail; - int m_expected_failures; - double m_timeout; - - TestSuite& operator*(const char* in); - - template - TestSuite& operator*(const T& in) { - in.fill(*this); - return *this; - } - }; - - typedef void (*funcType)(); - - struct DOCTEST_INTERFACE TestCase : public TestCaseData - { - funcType m_test; // a function pointer to the test case - - const char* m_type; // for templated test cases - gets appended to the real name - int m_template_id; // an ID used to distinguish between the different versions of a templated test case - String m_full_name; // contains the name (only for templated test cases!) + the template type - - TestCase(funcType test, const char* file, unsigned line, const TestSuite& test_suite, - const char* type = "", int template_id = -1); - - TestCase(const TestCase& other); - - DOCTEST_MSVC_SUPPRESS_WARNING_WITH_PUSH(26434) // hides a non-virtual function - TestCase& operator=(const TestCase& other); - DOCTEST_MSVC_SUPPRESS_WARNING_POP - - TestCase& operator*(const char* in); - - template - TestCase& operator*(const T& in) { - in.fill(*this); - return *this; - } - - bool operator<(const TestCase& other) const; - }; - - // forward declarations of functions used by the macros - DOCTEST_INTERFACE int regTest(const TestCase& tc); - DOCTEST_INTERFACE int setTestSuite(const TestSuite& ts); - DOCTEST_INTERFACE bool isDebuggerActive(); - - template - int instantiationHelper(const T&) { return 0; } - - namespace binaryAssertComparison { - enum Enum - { - eq = 0, - ne, - gt, - lt, - ge, - le - }; - } // namespace binaryAssertComparison - - // clang-format off - template struct RelationalComparator { bool operator()(const DOCTEST_REF_WRAP(L), const DOCTEST_REF_WRAP(R) ) const { return false; } }; - -#define DOCTEST_BINARY_RELATIONAL_OP(n, op) \ - template struct RelationalComparator { bool operator()(const DOCTEST_REF_WRAP(L) lhs, const DOCTEST_REF_WRAP(R) rhs) const { return op(lhs, rhs); } }; - // clang-format on - - DOCTEST_BINARY_RELATIONAL_OP(0, eq) - DOCTEST_BINARY_RELATIONAL_OP(1, ne) - DOCTEST_BINARY_RELATIONAL_OP(2, gt) - DOCTEST_BINARY_RELATIONAL_OP(3, lt) - DOCTEST_BINARY_RELATIONAL_OP(4, ge) - DOCTEST_BINARY_RELATIONAL_OP(5, le) - - struct DOCTEST_INTERFACE ResultBuilder : public AssertData - { - ResultBuilder(assertType::Enum at, const char* file, int line, const char* expr, - const char* exception_type = "", const char* exception_string = ""); - - void setResult(const Result& res); - - template - DOCTEST_NOINLINE void binary_assert(const DOCTEST_REF_WRAP(L) lhs, - const DOCTEST_REF_WRAP(R) rhs) { - m_failed = !RelationalComparator()(lhs, rhs); - if(m_failed || getContextOptions()->success) - m_decomp = stringifyBinaryExpr(lhs, ", ", rhs); - } - - template - DOCTEST_NOINLINE void unary_assert(const DOCTEST_REF_WRAP(L) val) { - m_failed = !val; - - if(m_at & assertType::is_false) //!OCLINT bitwise operator in conditional - m_failed = !m_failed; - - if(m_failed || getContextOptions()->success) - m_decomp = toString(val); - } - - void translateException(); - - bool log(); - void react() const; - }; - - namespace assertAction { - enum Enum - { - nothing = 0, - dbgbreak = 1, - shouldthrow = 2 - }; - } // namespace assertAction - - DOCTEST_INTERFACE void failed_out_of_a_testing_context(const AssertData& ad); - - DOCTEST_INTERFACE void decomp_assert(assertType::Enum at, const char* file, int line, - const char* expr, Result result); - -#define DOCTEST_ASSERT_OUT_OF_TESTS(decomp) \ - do { \ - if(!is_running_in_test) { \ - if(failed) { \ - ResultBuilder rb(at, file, line, expr); \ - rb.m_failed = failed; \ - rb.m_decomp = decomp; \ - failed_out_of_a_testing_context(rb); \ - if(isDebuggerActive() && !getContextOptions()->no_breaks) \ - DOCTEST_BREAK_INTO_DEBUGGER(); \ - if(checkIfShouldThrow(at)) \ - throwException(); \ - } \ - return; \ - } \ - } while(false) - -#define DOCTEST_ASSERT_IN_TESTS(decomp) \ - ResultBuilder rb(at, file, line, expr); \ - rb.m_failed = failed; \ - if(rb.m_failed || getContextOptions()->success) \ - rb.m_decomp = decomp; \ - if(rb.log()) \ - DOCTEST_BREAK_INTO_DEBUGGER(); \ - if(rb.m_failed && checkIfShouldThrow(at)) \ - throwException() - - template - DOCTEST_NOINLINE void binary_assert(assertType::Enum at, const char* file, int line, - const char* expr, const DOCTEST_REF_WRAP(L) lhs, - const DOCTEST_REF_WRAP(R) rhs) { - bool failed = !RelationalComparator()(lhs, rhs); - - // ################################################################################### - // IF THE DEBUGGER BREAKS HERE - GO 1 LEVEL UP IN THE CALLSTACK FOR THE FAILING ASSERT - // THIS IS THE EFFECT OF HAVING 'DOCTEST_CONFIG_SUPER_FAST_ASSERTS' DEFINED - // ################################################################################### - DOCTEST_ASSERT_OUT_OF_TESTS(stringifyBinaryExpr(lhs, ", ", rhs)); - DOCTEST_ASSERT_IN_TESTS(stringifyBinaryExpr(lhs, ", ", rhs)); - } - - template - DOCTEST_NOINLINE void unary_assert(assertType::Enum at, const char* file, int line, - const char* expr, const DOCTEST_REF_WRAP(L) val) { - bool failed = !val; - - if(at & assertType::is_false) //!OCLINT bitwise operator in conditional - failed = !failed; - - // ################################################################################### - // IF THE DEBUGGER BREAKS HERE - GO 1 LEVEL UP IN THE CALLSTACK FOR THE FAILING ASSERT - // THIS IS THE EFFECT OF HAVING 'DOCTEST_CONFIG_SUPER_FAST_ASSERTS' DEFINED - // ################################################################################### - DOCTEST_ASSERT_OUT_OF_TESTS(toString(val)); - DOCTEST_ASSERT_IN_TESTS(toString(val)); - } - - struct DOCTEST_INTERFACE IExceptionTranslator - { - IExceptionTranslator(); - virtual ~IExceptionTranslator(); - virtual bool translate(String&) const = 0; - }; - - template - class ExceptionTranslator : public IExceptionTranslator //!OCLINT destructor of virtual class - { - public: - explicit ExceptionTranslator(String (*translateFunction)(T)) - : m_translateFunction(translateFunction) {} - - bool translate(String& res) const override { -#ifndef DOCTEST_CONFIG_NO_EXCEPTIONS - try { - throw; // lgtm [cpp/rethrow-no-exception] - // cppcheck-suppress catchExceptionByValue - } catch(T ex) { // NOLINT - res = m_translateFunction(ex); //!OCLINT parameter reassignment - return true; - } catch(...) {} //!OCLINT - empty catch statement -#endif // DOCTEST_CONFIG_NO_EXCEPTIONS - ((void)res); // to silence -Wunused-parameter - return false; - } - - private: - String (*m_translateFunction)(T); - }; - - DOCTEST_INTERFACE void registerExceptionTranslatorImpl(const IExceptionTranslator* et); - - template - struct StringStreamBase - { - template - static void convert(std::ostream* s, const T& in) { - *s << toString(in); - } - - // always treat char* as a string in this context - no matter - // if DOCTEST_CONFIG_TREAT_CHAR_STAR_AS_STRING is defined - static void convert(std::ostream* s, const char* in) { *s << String(in); } - }; - - template <> - struct StringStreamBase - { - template - static void convert(std::ostream* s, const T& in) { - *s << in; - } - }; - - template - struct StringStream : public StringStreamBase::value> - {}; - - template - void toStream(std::ostream* s, const T& value) { - StringStream::convert(s, value); - } - -#ifdef DOCTEST_CONFIG_TREAT_CHAR_STAR_AS_STRING - DOCTEST_INTERFACE void toStream(std::ostream* s, char* in); - DOCTEST_INTERFACE void toStream(std::ostream* s, const char* in); -#endif // DOCTEST_CONFIG_TREAT_CHAR_STAR_AS_STRING - DOCTEST_INTERFACE void toStream(std::ostream* s, bool in); - DOCTEST_INTERFACE void toStream(std::ostream* s, float in); - DOCTEST_INTERFACE void toStream(std::ostream* s, double in); - DOCTEST_INTERFACE void toStream(std::ostream* s, double long in); - - DOCTEST_INTERFACE void toStream(std::ostream* s, char in); - DOCTEST_INTERFACE void toStream(std::ostream* s, char signed in); - DOCTEST_INTERFACE void toStream(std::ostream* s, char unsigned in); - DOCTEST_INTERFACE void toStream(std::ostream* s, int short in); - DOCTEST_INTERFACE void toStream(std::ostream* s, int short unsigned in); - DOCTEST_INTERFACE void toStream(std::ostream* s, int in); - DOCTEST_INTERFACE void toStream(std::ostream* s, int unsigned in); - DOCTEST_INTERFACE void toStream(std::ostream* s, int long in); - DOCTEST_INTERFACE void toStream(std::ostream* s, int long unsigned in); - DOCTEST_INTERFACE void toStream(std::ostream* s, int long long in); - DOCTEST_INTERFACE void toStream(std::ostream* s, int long long unsigned in); - - // ContextScope base class used to allow implementing methods of ContextScope - // that don't depend on the template parameter in doctest.cpp. - class DOCTEST_INTERFACE ContextScopeBase : public IContextScope { - protected: - ContextScopeBase(); - - void destroy(); - }; - - template class DOCTEST_INTERFACE ContextScope : public ContextScopeBase - { - const L &lambda_; - - public: - explicit ContextScope(const L &lambda) : lambda_(lambda) {} - - ContextScope(ContextScope &&other) : lambda_(other.lambda_) {} - - void stringify(std::ostream* s) const override { lambda_(s); } - - ~ContextScope() override { destroy(); } - }; - - struct DOCTEST_INTERFACE MessageBuilder : public MessageData - { - std::ostream* m_stream; - - MessageBuilder(const char* file, int line, assertType::Enum severity); - MessageBuilder() = delete; - ~MessageBuilder(); - - template - MessageBuilder& operator<<(const T& in) { - toStream(m_stream, in); - return *this; - } - - bool log(); - void react(); - }; - - template - ContextScope MakeContextScope(const L &lambda) { - return ContextScope(lambda); - } -} // namespace detail - -#define DOCTEST_DEFINE_DECORATOR(name, type, def) \ - struct name \ - { \ - type data; \ - name(type in = def) \ - : data(in) {} \ - void fill(detail::TestCase& state) const { state.DOCTEST_CAT(m_, name) = data; } \ - void fill(detail::TestSuite& state) const { state.DOCTEST_CAT(m_, name) = data; } \ - } - -DOCTEST_DEFINE_DECORATOR(test_suite, const char*, ""); -DOCTEST_DEFINE_DECORATOR(description, const char*, ""); -DOCTEST_DEFINE_DECORATOR(skip, bool, true); -DOCTEST_DEFINE_DECORATOR(timeout, double, 0); -DOCTEST_DEFINE_DECORATOR(may_fail, bool, true); -DOCTEST_DEFINE_DECORATOR(should_fail, bool, true); -DOCTEST_DEFINE_DECORATOR(expected_failures, int, 0); - -template -int registerExceptionTranslator(String (*translateFunction)(T)) { - DOCTEST_CLANG_SUPPRESS_WARNING_WITH_PUSH("-Wexit-time-destructors") - static detail::ExceptionTranslator exceptionTranslator(translateFunction); - DOCTEST_CLANG_SUPPRESS_WARNING_POP - detail::registerExceptionTranslatorImpl(&exceptionTranslator); - return 0; -} - -} // namespace doctest - -// in a separate namespace outside of doctest because the DOCTEST_TEST_SUITE macro -// introduces an anonymous namespace in which getCurrentTestSuite gets overridden -namespace doctest_detail_test_suite_ns { -DOCTEST_INTERFACE doctest::detail::TestSuite& getCurrentTestSuite(); -} // namespace doctest_detail_test_suite_ns - -namespace doctest { -#else // DOCTEST_CONFIG_DISABLE -template -int registerExceptionTranslator(String (*)(T)) { - return 0; -} -#endif // DOCTEST_CONFIG_DISABLE - -namespace detail { - typedef void (*assert_handler)(const AssertData&); - struct ContextState; -} // namespace detail - -class DOCTEST_INTERFACE Context -{ - detail::ContextState* p; - - void parseArgs(int argc, const char* const* argv, bool withDefaults = false); - -public: - explicit Context(int argc = 0, const char* const* argv = nullptr); - - ~Context(); - - void applyCommandLine(int argc, const char* const* argv); - - void addFilter(const char* filter, const char* value); - void clearFilters(); - void setOption(const char* option, int value); - void setOption(const char* option, const char* value); - - bool shouldExit(); - - void setAsDefaultForAssertsOutOfTestCases(); - - void setAssertHandler(detail::assert_handler ah); - - int run(); -}; - -namespace TestCaseFailureReason { - enum Enum - { - None = 0, - AssertFailure = 1, // an assertion has failed in the test case - Exception = 2, // test case threw an exception - Crash = 4, // a crash... - TooManyFailedAsserts = 8, // the abort-after option - Timeout = 16, // see the timeout decorator - ShouldHaveFailedButDidnt = 32, // see the should_fail decorator - ShouldHaveFailedAndDid = 64, // see the should_fail decorator - DidntFailExactlyNumTimes = 128, // see the expected_failures decorator - FailedExactlyNumTimes = 256, // see the expected_failures decorator - CouldHaveFailedAndDid = 512 // see the may_fail decorator - }; -} // namespace TestCaseFailureReason - -struct DOCTEST_INTERFACE CurrentTestCaseStats -{ - int numAssertsCurrentTest; - int numAssertsFailedCurrentTest; - double seconds; - int failure_flags; // use TestCaseFailureReason::Enum -}; - -struct DOCTEST_INTERFACE TestCaseException -{ - String error_string; - bool is_crash; -}; - -struct DOCTEST_INTERFACE TestRunStats -{ - unsigned numTestCases; - unsigned numTestCasesPassingFilters; - unsigned numTestSuitesPassingFilters; - unsigned numTestCasesFailed; - int numAsserts; - int numAssertsFailed; -}; - -struct QueryData -{ - const TestRunStats* run_stats = nullptr; - String* data = nullptr; - unsigned num_data = 0; -}; - -struct DOCTEST_INTERFACE IReporter -{ - // The constructor has to accept "const ContextOptions&" as a single argument - // which has most of the options for the run + a pointer to the stdout stream - // Reporter(const ContextOptions& in) - - // called when a query should be reported (listing test cases, printing the version, etc.) - virtual void report_query(const QueryData&) = 0; - - // called when the whole test run starts - virtual void test_run_start() = 0; - // called when the whole test run ends (caching a pointer to the input doesn't make sense here) - virtual void test_run_end(const TestRunStats&) = 0; - - // called when a test case is started (safe to cache a pointer to the input) - virtual void test_case_start(const TestCaseData&) = 0; - // called when a test case is reentered because of unfinished subcases (safe to cache a pointer to the input) - virtual void test_case_reenter(const TestCaseData&) = 0; - // called when a test case has ended - virtual void test_case_end(const CurrentTestCaseStats&) = 0; - - // called when an exception is thrown from the test case (or it crashes) - virtual void test_case_exception(const TestCaseException&) = 0; - - // called whenever a subcase is entered (don't cache pointers to the input) - virtual void subcase_start(const SubcaseSignature&) = 0; - // called whenever a subcase is exited (don't cache pointers to the input) - virtual void subcase_end() = 0; - - // called for each assert (don't cache pointers to the input) - virtual void log_assert(const AssertData&) = 0; - // called for each message (don't cache pointers to the input) - virtual void log_message(const MessageData&) = 0; - - // called when a test case is skipped either because it doesn't pass the filters, has a skip decorator - // or isn't in the execution range (between first and last) (safe to cache a pointer to the input) - virtual void test_case_skipped(const TestCaseData&) = 0; - - // doctest will not be managing the lifetimes of reporters given to it but this would still be nice to have - virtual ~IReporter(); - - // can obtain all currently active contexts and stringify them if one wishes to do so - static int get_num_active_contexts(); - static const IContextScope* const* get_active_contexts(); - - // can iterate through contexts which have been stringified automatically in their destructors when an exception has been thrown - static int get_num_stringified_contexts(); - static const String* get_stringified_contexts(); -}; - -namespace detail { - typedef IReporter* (*reporterCreatorFunc)(const ContextOptions&); - - DOCTEST_INTERFACE void registerReporterImpl(const char* name, int prio, reporterCreatorFunc c, bool isReporter); - - template - IReporter* reporterCreator(const ContextOptions& o) { - return new Reporter(o); - } -} // namespace detail - -template -int registerReporter(const char* name, int priority, bool isReporter) { - detail::registerReporterImpl(name, priority, detail::reporterCreator, isReporter); - return 0; -} -} // namespace doctest - -// if registering is not disabled -#if !defined(DOCTEST_CONFIG_DISABLE) - -// common code in asserts - for convenience -#define DOCTEST_ASSERT_LOG_AND_REACT(b) \ - if(b.log()) \ - DOCTEST_BREAK_INTO_DEBUGGER(); \ - b.react() - -#ifdef DOCTEST_CONFIG_NO_TRY_CATCH_IN_ASSERTS -#define DOCTEST_WRAP_IN_TRY(x) x; -#else // DOCTEST_CONFIG_NO_TRY_CATCH_IN_ASSERTS -#define DOCTEST_WRAP_IN_TRY(x) \ - try { \ - x; \ - } catch(...) { _DOCTEST_RB.translateException(); } -#endif // DOCTEST_CONFIG_NO_TRY_CATCH_IN_ASSERTS - -#ifdef DOCTEST_CONFIG_VOID_CAST_EXPRESSIONS -#define DOCTEST_CAST_TO_VOID(x) \ - DOCTEST_GCC_SUPPRESS_WARNING_WITH_PUSH("-Wuseless-cast") \ - static_cast(x); \ - DOCTEST_GCC_SUPPRESS_WARNING_POP -#else // DOCTEST_CONFIG_VOID_CAST_EXPRESSIONS -#define DOCTEST_CAST_TO_VOID(x) x; -#endif // DOCTEST_CONFIG_VOID_CAST_EXPRESSIONS - -// registers the test by initializing a dummy var with a function -#define DOCTEST_REGISTER_FUNCTION(global_prefix, f, decorators) \ - global_prefix DOCTEST_GLOBAL_NO_WARNINGS(DOCTEST_ANONYMOUS(_DOCTEST_ANON_VAR_)) = \ - doctest::detail::regTest( \ - doctest::detail::TestCase( \ - f, __FILE__, __LINE__, \ - doctest_detail_test_suite_ns::getCurrentTestSuite()) * \ - decorators); \ - DOCTEST_GLOBAL_NO_WARNINGS_END() - -#define DOCTEST_IMPLEMENT_FIXTURE(der, base, func, decorators) \ - namespace { \ - struct der : public base \ - { \ - void f(); \ - }; \ - static void func() { \ - der v; \ - v.f(); \ - } \ - DOCTEST_REGISTER_FUNCTION(DOCTEST_EMPTY, func, decorators) \ - } \ - inline DOCTEST_NOINLINE void der::f() - -#define DOCTEST_CREATE_AND_REGISTER_FUNCTION(f, decorators) \ - static void f(); \ - DOCTEST_REGISTER_FUNCTION(DOCTEST_EMPTY, f, decorators) \ - static void f() - -#define DOCTEST_CREATE_AND_REGISTER_FUNCTION_IN_CLASS(f, proxy, decorators) \ - static doctest::detail::funcType proxy() { return f; } \ - DOCTEST_REGISTER_FUNCTION(inline const, proxy(), decorators) \ - static void f() - -// for registering tests -#define DOCTEST_TEST_CASE(decorators) \ - DOCTEST_CREATE_AND_REGISTER_FUNCTION(DOCTEST_ANONYMOUS(_DOCTEST_ANON_FUNC_), decorators) - -// for registering tests in classes - requires C++17 for inline variables! -#if __cplusplus >= 201703L || (DOCTEST_MSVC >= DOCTEST_COMPILER(19, 12, 0) && _MSVC_LANG >= 201703L) -#define DOCTEST_TEST_CASE_CLASS(decorators) \ - DOCTEST_CREATE_AND_REGISTER_FUNCTION_IN_CLASS(DOCTEST_ANONYMOUS(_DOCTEST_ANON_FUNC_), \ - DOCTEST_ANONYMOUS(_DOCTEST_ANON_PROXY_), \ - decorators) -#else // DOCTEST_TEST_CASE_CLASS -#define DOCTEST_TEST_CASE_CLASS(...) \ - TEST_CASES_CAN_BE_REGISTERED_IN_CLASSES_ONLY_IN_CPP17_MODE_OR_WITH_VS_2017_OR_NEWER -#endif // DOCTEST_TEST_CASE_CLASS - -// for registering tests with a fixture -#define DOCTEST_TEST_CASE_FIXTURE(c, decorators) \ - DOCTEST_IMPLEMENT_FIXTURE(DOCTEST_ANONYMOUS(_DOCTEST_ANON_CLASS_), c, \ - DOCTEST_ANONYMOUS(_DOCTEST_ANON_FUNC_), decorators) - -// for converting types to strings without the header and demangling -#define DOCTEST_TYPE_TO_STRING_IMPL(...) \ - template <> \ - inline const char* type_to_string<__VA_ARGS__>() { \ - return "<" #__VA_ARGS__ ">"; \ - } -#define DOCTEST_TYPE_TO_STRING(...) \ - namespace doctest { namespace detail { \ - DOCTEST_TYPE_TO_STRING_IMPL(__VA_ARGS__) \ - } \ - } \ - typedef int DOCTEST_ANONYMOUS(_DOCTEST_ANON_FOR_SEMICOLON_) - -#define DOCTEST_TEST_CASE_TEMPLATE_DEFINE_IMPL(dec, T, iter, func) \ - template \ - static void func(); \ - namespace { \ - template \ - struct iter; \ - template \ - struct iter> \ - { \ - iter(const char* file, unsigned line, int index) { \ - doctest::detail::regTest(doctest::detail::TestCase(func, file, line, \ - doctest_detail_test_suite_ns::getCurrentTestSuite(), \ - doctest::detail::type_to_string(), \ - int(line) * 1000 + index) \ - * dec); \ - iter>(file, line, index + 1); \ - } \ - }; \ - template <> \ - struct iter> \ - { \ - iter(const char*, unsigned, int) {} \ - }; \ - } \ - template \ - static void func() - -#define DOCTEST_TEST_CASE_TEMPLATE_DEFINE(dec, T, id) \ - DOCTEST_TEST_CASE_TEMPLATE_DEFINE_IMPL(dec, T, DOCTEST_CAT(id, ITERATOR), \ - DOCTEST_ANONYMOUS(_DOCTEST_ANON_TMP_)) - -#define DOCTEST_TEST_CASE_TEMPLATE_INSTANTIATE_IMPL(id, anon, ...) \ - DOCTEST_GLOBAL_NO_WARNINGS(DOCTEST_CAT(anon, DUMMY)) = \ - doctest::detail::instantiationHelper(DOCTEST_CAT(id, ITERATOR)<__VA_ARGS__>(__FILE__, __LINE__, 0));\ - DOCTEST_GLOBAL_NO_WARNINGS_END() - -#define DOCTEST_TEST_CASE_TEMPLATE_INVOKE(id, ...) \ - DOCTEST_TEST_CASE_TEMPLATE_INSTANTIATE_IMPL(id, DOCTEST_ANONYMOUS(_DOCTEST_ANON_TMP_), std::tuple<__VA_ARGS__>) \ - typedef int DOCTEST_ANONYMOUS(_DOCTEST_ANON_FOR_SEMICOLON_) - -#define DOCTEST_TEST_CASE_TEMPLATE_APPLY(id, ...) \ - DOCTEST_TEST_CASE_TEMPLATE_INSTANTIATE_IMPL(id, DOCTEST_ANONYMOUS(_DOCTEST_ANON_TMP_), __VA_ARGS__) \ - typedef int DOCTEST_ANONYMOUS(_DOCTEST_ANON_FOR_SEMICOLON_) - -#define DOCTEST_TEST_CASE_TEMPLATE_IMPL(dec, T, anon, ...) \ - DOCTEST_TEST_CASE_TEMPLATE_DEFINE_IMPL(dec, T, DOCTEST_CAT(anon, ITERATOR), anon); \ - DOCTEST_TEST_CASE_TEMPLATE_INSTANTIATE_IMPL(anon, anon, std::tuple<__VA_ARGS__>) \ - template \ - static void anon() - -#define DOCTEST_TEST_CASE_TEMPLATE(dec, T, ...) \ - DOCTEST_TEST_CASE_TEMPLATE_IMPL(dec, T, DOCTEST_ANONYMOUS(_DOCTEST_ANON_TMP_), __VA_ARGS__) - -// for subcases -#define DOCTEST_SUBCASE(name) \ - if(const doctest::detail::Subcase & DOCTEST_ANONYMOUS(_DOCTEST_ANON_SUBCASE_) DOCTEST_UNUSED = \ - doctest::detail::Subcase(name, __FILE__, __LINE__)) - -// for grouping tests in test suites by using code blocks -#define DOCTEST_TEST_SUITE_IMPL(decorators, ns_name) \ - namespace ns_name { namespace doctest_detail_test_suite_ns { \ - static DOCTEST_NOINLINE doctest::detail::TestSuite& getCurrentTestSuite() { \ - DOCTEST_MSVC_SUPPRESS_WARNING_WITH_PUSH(4640) \ - DOCTEST_CLANG_SUPPRESS_WARNING_WITH_PUSH("-Wexit-time-destructors") \ - static doctest::detail::TestSuite data; \ - static bool inited = false; \ - DOCTEST_MSVC_SUPPRESS_WARNING_POP \ - DOCTEST_CLANG_SUPPRESS_WARNING_POP \ - if(!inited) { \ - data* decorators; \ - inited = true; \ - } \ - return data; \ - } \ - } \ - } \ - namespace ns_name - -#define DOCTEST_TEST_SUITE(decorators) \ - DOCTEST_TEST_SUITE_IMPL(decorators, DOCTEST_ANONYMOUS(_DOCTEST_ANON_SUITE_)) - -// for starting a testsuite block -#define DOCTEST_TEST_SUITE_BEGIN(decorators) \ - DOCTEST_GLOBAL_NO_WARNINGS(DOCTEST_ANONYMOUS(_DOCTEST_ANON_VAR_)) = \ - doctest::detail::setTestSuite(doctest::detail::TestSuite() * decorators); \ - DOCTEST_GLOBAL_NO_WARNINGS_END() \ - typedef int DOCTEST_ANONYMOUS(_DOCTEST_ANON_FOR_SEMICOLON_) - -// for ending a testsuite block -#define DOCTEST_TEST_SUITE_END \ - DOCTEST_GLOBAL_NO_WARNINGS(DOCTEST_ANONYMOUS(_DOCTEST_ANON_VAR_)) = \ - doctest::detail::setTestSuite(doctest::detail::TestSuite() * ""); \ - DOCTEST_GLOBAL_NO_WARNINGS_END() \ - typedef int DOCTEST_ANONYMOUS(_DOCTEST_ANON_FOR_SEMICOLON_) - -// for registering exception translators -#define DOCTEST_REGISTER_EXCEPTION_TRANSLATOR_IMPL(translatorName, signature) \ - inline doctest::String translatorName(signature); \ - DOCTEST_GLOBAL_NO_WARNINGS(DOCTEST_ANONYMOUS(_DOCTEST_ANON_TRANSLATOR_)) = \ - doctest::registerExceptionTranslator(translatorName); \ - DOCTEST_GLOBAL_NO_WARNINGS_END() \ - doctest::String translatorName(signature) - -#define DOCTEST_REGISTER_EXCEPTION_TRANSLATOR(signature) \ - DOCTEST_REGISTER_EXCEPTION_TRANSLATOR_IMPL(DOCTEST_ANONYMOUS(_DOCTEST_ANON_TRANSLATOR_), \ - signature) - -// for registering reporters -#define DOCTEST_REGISTER_REPORTER(name, priority, reporter) \ - DOCTEST_GLOBAL_NO_WARNINGS(DOCTEST_ANONYMOUS(_DOCTEST_ANON_REPORTER_)) = \ - doctest::registerReporter(name, priority, true); \ - DOCTEST_GLOBAL_NO_WARNINGS_END() typedef int DOCTEST_ANONYMOUS(_DOCTEST_ANON_FOR_SEMICOLON_) - -// for registering listeners -#define DOCTEST_REGISTER_LISTENER(name, priority, reporter) \ - DOCTEST_GLOBAL_NO_WARNINGS(DOCTEST_ANONYMOUS(_DOCTEST_ANON_REPORTER_)) = \ - doctest::registerReporter(name, priority, false); \ - DOCTEST_GLOBAL_NO_WARNINGS_END() typedef int DOCTEST_ANONYMOUS(_DOCTEST_ANON_FOR_SEMICOLON_) - -// for logging -#define DOCTEST_INFO(expression) \ - DOCTEST_INFO_IMPL(DOCTEST_ANONYMOUS(_DOCTEST_CAPTURE_), DOCTEST_ANONYMOUS(_DOCTEST_CAPTURE_), \ - DOCTEST_ANONYMOUS(_DOCTEST_CAPTURE_), expression) - -#define DOCTEST_INFO_IMPL(lambda_name, mb_name, s_name, expression) \ - DOCTEST_MSVC_SUPPRESS_WARNING_WITH_PUSH(4626) \ - auto lambda_name = [&](std::ostream* s_name) { \ - doctest::detail::MessageBuilder mb_name(__FILE__, __LINE__, doctest::assertType::is_warn); \ - mb_name.m_stream = s_name; \ - mb_name << expression; \ - }; \ - DOCTEST_MSVC_SUPPRESS_WARNING_POP \ - auto DOCTEST_ANONYMOUS(_DOCTEST_CAPTURE_) = doctest::detail::MakeContextScope(lambda_name) - -#define DOCTEST_CAPTURE(x) DOCTEST_INFO(#x " := " << x) - -#define DOCTEST_ADD_AT_IMPL(type, file, line, mb, x) \ - do { \ - doctest::detail::MessageBuilder mb(file, line, doctest::assertType::type); \ - mb << x; \ - DOCTEST_ASSERT_LOG_AND_REACT(mb); \ - } while((void)0, 0) - -// clang-format off -#define DOCTEST_ADD_MESSAGE_AT(file, line, x) DOCTEST_ADD_AT_IMPL(is_warn, file, line, DOCTEST_ANONYMOUS(_DOCTEST_MESSAGE_), x) -#define DOCTEST_ADD_FAIL_CHECK_AT(file, line, x) DOCTEST_ADD_AT_IMPL(is_check, file, line, DOCTEST_ANONYMOUS(_DOCTEST_MESSAGE_), x) -#define DOCTEST_ADD_FAIL_AT(file, line, x) DOCTEST_ADD_AT_IMPL(is_require, file, line, DOCTEST_ANONYMOUS(_DOCTEST_MESSAGE_), x) -// clang-format on - -#define DOCTEST_MESSAGE(x) DOCTEST_ADD_MESSAGE_AT(__FILE__, __LINE__, x) -#define DOCTEST_FAIL_CHECK(x) DOCTEST_ADD_FAIL_CHECK_AT(__FILE__, __LINE__, x) -#define DOCTEST_FAIL(x) DOCTEST_ADD_FAIL_AT(__FILE__, __LINE__, x) - -#define DOCTEST_TO_LVALUE(...) __VA_ARGS__ // Not removed to keep backwards compatibility. - -#ifndef DOCTEST_CONFIG_SUPER_FAST_ASSERTS - -#define DOCTEST_ASSERT_IMPLEMENT_2(assert_type, ...) \ - DOCTEST_CLANG_SUPPRESS_WARNING_WITH_PUSH("-Woverloaded-shift-op-parentheses") \ - doctest::detail::ResultBuilder _DOCTEST_RB(doctest::assertType::assert_type, __FILE__, \ - __LINE__, #__VA_ARGS__); \ - DOCTEST_WRAP_IN_TRY(_DOCTEST_RB.setResult( \ - doctest::detail::ExpressionDecomposer(doctest::assertType::assert_type) \ - << __VA_ARGS__)) \ - DOCTEST_ASSERT_LOG_AND_REACT(_DOCTEST_RB) \ - DOCTEST_CLANG_SUPPRESS_WARNING_POP - -#define DOCTEST_ASSERT_IMPLEMENT_1(assert_type, ...) \ - do { \ - DOCTEST_ASSERT_IMPLEMENT_2(assert_type, __VA_ARGS__); \ - } while((void)0, 0) - -#else // DOCTEST_CONFIG_SUPER_FAST_ASSERTS - -// necessary for _MESSAGE -#define DOCTEST_ASSERT_IMPLEMENT_2 DOCTEST_ASSERT_IMPLEMENT_1 - -#define DOCTEST_ASSERT_IMPLEMENT_1(assert_type, ...) \ - DOCTEST_CLANG_SUPPRESS_WARNING_WITH_PUSH("-Woverloaded-shift-op-parentheses") \ - doctest::detail::decomp_assert( \ - doctest::assertType::assert_type, __FILE__, __LINE__, #__VA_ARGS__, \ - doctest::detail::ExpressionDecomposer(doctest::assertType::assert_type) \ - << __VA_ARGS__) DOCTEST_CLANG_SUPPRESS_WARNING_POP - -#endif // DOCTEST_CONFIG_SUPER_FAST_ASSERTS - -#define DOCTEST_WARN(...) DOCTEST_ASSERT_IMPLEMENT_1(DT_WARN, __VA_ARGS__) -#define DOCTEST_CHECK(...) DOCTEST_ASSERT_IMPLEMENT_1(DT_CHECK, __VA_ARGS__) -#define DOCTEST_REQUIRE(...) DOCTEST_ASSERT_IMPLEMENT_1(DT_REQUIRE, __VA_ARGS__) -#define DOCTEST_WARN_FALSE(...) DOCTEST_ASSERT_IMPLEMENT_1(DT_WARN_FALSE, __VA_ARGS__) -#define DOCTEST_CHECK_FALSE(...) DOCTEST_ASSERT_IMPLEMENT_1(DT_CHECK_FALSE, __VA_ARGS__) -#define DOCTEST_REQUIRE_FALSE(...) DOCTEST_ASSERT_IMPLEMENT_1(DT_REQUIRE_FALSE, __VA_ARGS__) - -// clang-format off -#define DOCTEST_WARN_MESSAGE(cond, msg) do { DOCTEST_INFO(msg); DOCTEST_ASSERT_IMPLEMENT_2(DT_WARN, cond); } while((void)0, 0) -#define DOCTEST_CHECK_MESSAGE(cond, msg) do { DOCTEST_INFO(msg); DOCTEST_ASSERT_IMPLEMENT_2(DT_CHECK, cond); } while((void)0, 0) -#define DOCTEST_REQUIRE_MESSAGE(cond, msg) do { DOCTEST_INFO(msg); DOCTEST_ASSERT_IMPLEMENT_2(DT_REQUIRE, cond); } while((void)0, 0) -#define DOCTEST_WARN_FALSE_MESSAGE(cond, msg) do { DOCTEST_INFO(msg); DOCTEST_ASSERT_IMPLEMENT_2(DT_WARN_FALSE, cond); } while((void)0, 0) -#define DOCTEST_CHECK_FALSE_MESSAGE(cond, msg) do { DOCTEST_INFO(msg); DOCTEST_ASSERT_IMPLEMENT_2(DT_CHECK_FALSE, cond); } while((void)0, 0) -#define DOCTEST_REQUIRE_FALSE_MESSAGE(cond, msg) do { DOCTEST_INFO(msg); DOCTEST_ASSERT_IMPLEMENT_2(DT_REQUIRE_FALSE, cond); } while((void)0, 0) -// clang-format on - -#define DOCTEST_ASSERT_THROWS_AS(expr, assert_type, message, ...) \ - do { \ - if(!doctest::getContextOptions()->no_throw) { \ - doctest::detail::ResultBuilder _DOCTEST_RB(doctest::assertType::assert_type, __FILE__, \ - __LINE__, #expr, #__VA_ARGS__, message); \ - try { \ - DOCTEST_CAST_TO_VOID(expr) \ - } catch(const doctest::detail::remove_const< \ - doctest::detail::remove_reference<__VA_ARGS__>::type>::type&) { \ - _DOCTEST_RB.translateException(); \ - _DOCTEST_RB.m_threw_as = true; \ - } catch(...) { _DOCTEST_RB.translateException(); } \ - DOCTEST_ASSERT_LOG_AND_REACT(_DOCTEST_RB); \ - } \ - } while((void)0, 0) - -#define DOCTEST_ASSERT_THROWS_WITH(expr, assert_type, ...) \ - do { \ - if(!doctest::getContextOptions()->no_throw) { \ - doctest::detail::ResultBuilder _DOCTEST_RB(doctest::assertType::assert_type, __FILE__, \ - __LINE__, #expr, "", __VA_ARGS__); \ - try { \ - DOCTEST_CAST_TO_VOID(expr) \ - } catch(...) { _DOCTEST_RB.translateException(); } \ - DOCTEST_ASSERT_LOG_AND_REACT(_DOCTEST_RB); \ - } \ - } while((void)0, 0) - -#define DOCTEST_ASSERT_NOTHROW(expr, assert_type) \ - do { \ - doctest::detail::ResultBuilder _DOCTEST_RB(doctest::assertType::assert_type, __FILE__, \ - __LINE__, #expr); \ - try { \ - DOCTEST_CAST_TO_VOID(expr) \ - } catch(...) { _DOCTEST_RB.translateException(); } \ - DOCTEST_ASSERT_LOG_AND_REACT(_DOCTEST_RB); \ - } while((void)0, 0) - -// clang-format off -#define DOCTEST_WARN_THROWS(expr) DOCTEST_ASSERT_THROWS_WITH(expr, DT_WARN_THROWS, "") -#define DOCTEST_CHECK_THROWS(expr) DOCTEST_ASSERT_THROWS_WITH(expr, DT_CHECK_THROWS, "") -#define DOCTEST_REQUIRE_THROWS(expr) DOCTEST_ASSERT_THROWS_WITH(expr, DT_REQUIRE_THROWS, "") - -#define DOCTEST_WARN_THROWS_AS(expr, ...) DOCTEST_ASSERT_THROWS_AS(expr, DT_WARN_THROWS_AS, "", __VA_ARGS__) -#define DOCTEST_CHECK_THROWS_AS(expr, ...) DOCTEST_ASSERT_THROWS_AS(expr, DT_CHECK_THROWS_AS, "", __VA_ARGS__) -#define DOCTEST_REQUIRE_THROWS_AS(expr, ...) DOCTEST_ASSERT_THROWS_AS(expr, DT_REQUIRE_THROWS_AS, "", __VA_ARGS__) - -#define DOCTEST_WARN_THROWS_WITH(expr, ...) DOCTEST_ASSERT_THROWS_WITH(expr, DT_WARN_THROWS_WITH, __VA_ARGS__) -#define DOCTEST_CHECK_THROWS_WITH(expr, ...) DOCTEST_ASSERT_THROWS_WITH(expr, DT_CHECK_THROWS_WITH, __VA_ARGS__) -#define DOCTEST_REQUIRE_THROWS_WITH(expr, ...) DOCTEST_ASSERT_THROWS_WITH(expr, DT_REQUIRE_THROWS_WITH, __VA_ARGS__) - -#define DOCTEST_WARN_THROWS_WITH_AS(expr, message, ...) DOCTEST_ASSERT_THROWS_AS(expr, DT_WARN_THROWS_WITH_AS, message, __VA_ARGS__) -#define DOCTEST_CHECK_THROWS_WITH_AS(expr, message, ...) DOCTEST_ASSERT_THROWS_AS(expr, DT_CHECK_THROWS_WITH_AS, message, __VA_ARGS__) -#define DOCTEST_REQUIRE_THROWS_WITH_AS(expr, message, ...) DOCTEST_ASSERT_THROWS_AS(expr, DT_REQUIRE_THROWS_WITH_AS, message, __VA_ARGS__) - -#define DOCTEST_WARN_NOTHROW(expr) DOCTEST_ASSERT_NOTHROW(expr, DT_WARN_NOTHROW) -#define DOCTEST_CHECK_NOTHROW(expr) DOCTEST_ASSERT_NOTHROW(expr, DT_CHECK_NOTHROW) -#define DOCTEST_REQUIRE_NOTHROW(expr) DOCTEST_ASSERT_NOTHROW(expr, DT_REQUIRE_NOTHROW) - -#define DOCTEST_WARN_THROWS_MESSAGE(expr, msg) do { DOCTEST_INFO(msg); DOCTEST_WARN_THROWS(expr); } while((void)0, 0) -#define DOCTEST_CHECK_THROWS_MESSAGE(expr, msg) do { DOCTEST_INFO(msg); DOCTEST_CHECK_THROWS(expr); } while((void)0, 0) -#define DOCTEST_REQUIRE_THROWS_MESSAGE(expr, msg) do { DOCTEST_INFO(msg); DOCTEST_REQUIRE_THROWS(expr); } while((void)0, 0) -#define DOCTEST_WARN_THROWS_AS_MESSAGE(expr, ex, msg) do { DOCTEST_INFO(msg); DOCTEST_WARN_THROWS_AS(expr, ex); } while((void)0, 0) -#define DOCTEST_CHECK_THROWS_AS_MESSAGE(expr, ex, msg) do { DOCTEST_INFO(msg); DOCTEST_CHECK_THROWS_AS(expr, ex); } while((void)0, 0) -#define DOCTEST_REQUIRE_THROWS_AS_MESSAGE(expr, ex, msg) do { DOCTEST_INFO(msg); DOCTEST_REQUIRE_THROWS_AS(expr, ex); } while((void)0, 0) -#define DOCTEST_WARN_THROWS_WITH_MESSAGE(expr, with, msg) do { DOCTEST_INFO(msg); DOCTEST_WARN_THROWS_WITH(expr, with); } while((void)0, 0) -#define DOCTEST_CHECK_THROWS_WITH_MESSAGE(expr, with, msg) do { DOCTEST_INFO(msg); DOCTEST_CHECK_THROWS_WITH(expr, with); } while((void)0, 0) -#define DOCTEST_REQUIRE_THROWS_WITH_MESSAGE(expr, with, msg) do { DOCTEST_INFO(msg); DOCTEST_REQUIRE_THROWS_WITH(expr, with); } while((void)0, 0) -#define DOCTEST_WARN_THROWS_WITH_AS_MESSAGE(expr, with, ex, msg) do { DOCTEST_INFO(msg); DOCTEST_WARN_THROWS_WITH_AS(expr, with, ex); } while((void)0, 0) -#define DOCTEST_CHECK_THROWS_WITH_AS_MESSAGE(expr, with, ex, msg) do { DOCTEST_INFO(msg); DOCTEST_CHECK_THROWS_WITH_AS(expr, with, ex); } while((void)0, 0) -#define DOCTEST_REQUIRE_THROWS_WITH_AS_MESSAGE(expr, with, ex, msg) do { DOCTEST_INFO(msg); DOCTEST_REQUIRE_THROWS_WITH_AS(expr, with, ex); } while((void)0, 0) -#define DOCTEST_WARN_NOTHROW_MESSAGE(expr, msg) do { DOCTEST_INFO(msg); DOCTEST_WARN_NOTHROW(expr); } while((void)0, 0) -#define DOCTEST_CHECK_NOTHROW_MESSAGE(expr, msg) do { DOCTEST_INFO(msg); DOCTEST_CHECK_NOTHROW(expr); } while((void)0, 0) -#define DOCTEST_REQUIRE_NOTHROW_MESSAGE(expr, msg) do { DOCTEST_INFO(msg); DOCTEST_REQUIRE_NOTHROW(expr); } while((void)0, 0) -// clang-format on - -#ifndef DOCTEST_CONFIG_SUPER_FAST_ASSERTS - -#define DOCTEST_BINARY_ASSERT(assert_type, comp, ...) \ - do { \ - doctest::detail::ResultBuilder _DOCTEST_RB(doctest::assertType::assert_type, __FILE__, \ - __LINE__, #__VA_ARGS__); \ - DOCTEST_WRAP_IN_TRY( \ - _DOCTEST_RB.binary_assert( \ - __VA_ARGS__)) \ - DOCTEST_ASSERT_LOG_AND_REACT(_DOCTEST_RB); \ - } while((void)0, 0) - -#define DOCTEST_UNARY_ASSERT(assert_type, ...) \ - do { \ - doctest::detail::ResultBuilder _DOCTEST_RB(doctest::assertType::assert_type, __FILE__, \ - __LINE__, #__VA_ARGS__); \ - DOCTEST_WRAP_IN_TRY(_DOCTEST_RB.unary_assert(__VA_ARGS__)) \ - DOCTEST_ASSERT_LOG_AND_REACT(_DOCTEST_RB); \ - } while((void)0, 0) - -#else // DOCTEST_CONFIG_SUPER_FAST_ASSERTS - -#define DOCTEST_BINARY_ASSERT(assert_type, comparison, ...) \ - doctest::detail::binary_assert( \ - doctest::assertType::assert_type, __FILE__, __LINE__, #__VA_ARGS__, __VA_ARGS__) - -#define DOCTEST_UNARY_ASSERT(assert_type, ...) \ - doctest::detail::unary_assert(doctest::assertType::assert_type, __FILE__, __LINE__, \ - #__VA_ARGS__, __VA_ARGS__) - -#endif // DOCTEST_CONFIG_SUPER_FAST_ASSERTS - -#define DOCTEST_WARN_EQ(...) DOCTEST_BINARY_ASSERT(DT_WARN_EQ, eq, __VA_ARGS__) -#define DOCTEST_CHECK_EQ(...) DOCTEST_BINARY_ASSERT(DT_CHECK_EQ, eq, __VA_ARGS__) -#define DOCTEST_REQUIRE_EQ(...) DOCTEST_BINARY_ASSERT(DT_REQUIRE_EQ, eq, __VA_ARGS__) -#define DOCTEST_WARN_NE(...) DOCTEST_BINARY_ASSERT(DT_WARN_NE, ne, __VA_ARGS__) -#define DOCTEST_CHECK_NE(...) DOCTEST_BINARY_ASSERT(DT_CHECK_NE, ne, __VA_ARGS__) -#define DOCTEST_REQUIRE_NE(...) DOCTEST_BINARY_ASSERT(DT_REQUIRE_NE, ne, __VA_ARGS__) -#define DOCTEST_WARN_GT(...) DOCTEST_BINARY_ASSERT(DT_WARN_GT, gt, __VA_ARGS__) -#define DOCTEST_CHECK_GT(...) DOCTEST_BINARY_ASSERT(DT_CHECK_GT, gt, __VA_ARGS__) -#define DOCTEST_REQUIRE_GT(...) DOCTEST_BINARY_ASSERT(DT_REQUIRE_GT, gt, __VA_ARGS__) -#define DOCTEST_WARN_LT(...) DOCTEST_BINARY_ASSERT(DT_WARN_LT, lt, __VA_ARGS__) -#define DOCTEST_CHECK_LT(...) DOCTEST_BINARY_ASSERT(DT_CHECK_LT, lt, __VA_ARGS__) -#define DOCTEST_REQUIRE_LT(...) DOCTEST_BINARY_ASSERT(DT_REQUIRE_LT, lt, __VA_ARGS__) -#define DOCTEST_WARN_GE(...) DOCTEST_BINARY_ASSERT(DT_WARN_GE, ge, __VA_ARGS__) -#define DOCTEST_CHECK_GE(...) DOCTEST_BINARY_ASSERT(DT_CHECK_GE, ge, __VA_ARGS__) -#define DOCTEST_REQUIRE_GE(...) DOCTEST_BINARY_ASSERT(DT_REQUIRE_GE, ge, __VA_ARGS__) -#define DOCTEST_WARN_LE(...) DOCTEST_BINARY_ASSERT(DT_WARN_LE, le, __VA_ARGS__) -#define DOCTEST_CHECK_LE(...) DOCTEST_BINARY_ASSERT(DT_CHECK_LE, le, __VA_ARGS__) -#define DOCTEST_REQUIRE_LE(...) DOCTEST_BINARY_ASSERT(DT_REQUIRE_LE, le, __VA_ARGS__) - -#define DOCTEST_WARN_UNARY(...) DOCTEST_UNARY_ASSERT(DT_WARN_UNARY, __VA_ARGS__) -#define DOCTEST_CHECK_UNARY(...) DOCTEST_UNARY_ASSERT(DT_CHECK_UNARY, __VA_ARGS__) -#define DOCTEST_REQUIRE_UNARY(...) DOCTEST_UNARY_ASSERT(DT_REQUIRE_UNARY, __VA_ARGS__) -#define DOCTEST_WARN_UNARY_FALSE(...) DOCTEST_UNARY_ASSERT(DT_WARN_UNARY_FALSE, __VA_ARGS__) -#define DOCTEST_CHECK_UNARY_FALSE(...) DOCTEST_UNARY_ASSERT(DT_CHECK_UNARY_FALSE, __VA_ARGS__) -#define DOCTEST_REQUIRE_UNARY_FALSE(...) DOCTEST_UNARY_ASSERT(DT_REQUIRE_UNARY_FALSE, __VA_ARGS__) - -#ifdef DOCTEST_CONFIG_NO_EXCEPTIONS - -#undef DOCTEST_WARN_THROWS -#undef DOCTEST_CHECK_THROWS -#undef DOCTEST_REQUIRE_THROWS -#undef DOCTEST_WARN_THROWS_AS -#undef DOCTEST_CHECK_THROWS_AS -#undef DOCTEST_REQUIRE_THROWS_AS -#undef DOCTEST_WARN_THROWS_WITH -#undef DOCTEST_CHECK_THROWS_WITH -#undef DOCTEST_REQUIRE_THROWS_WITH -#undef DOCTEST_WARN_THROWS_WITH_AS -#undef DOCTEST_CHECK_THROWS_WITH_AS -#undef DOCTEST_REQUIRE_THROWS_WITH_AS -#undef DOCTEST_WARN_NOTHROW -#undef DOCTEST_CHECK_NOTHROW -#undef DOCTEST_REQUIRE_NOTHROW - -#undef DOCTEST_WARN_THROWS_MESSAGE -#undef DOCTEST_CHECK_THROWS_MESSAGE -#undef DOCTEST_REQUIRE_THROWS_MESSAGE -#undef DOCTEST_WARN_THROWS_AS_MESSAGE -#undef DOCTEST_CHECK_THROWS_AS_MESSAGE -#undef DOCTEST_REQUIRE_THROWS_AS_MESSAGE -#undef DOCTEST_WARN_THROWS_WITH_MESSAGE -#undef DOCTEST_CHECK_THROWS_WITH_MESSAGE -#undef DOCTEST_REQUIRE_THROWS_WITH_MESSAGE -#undef DOCTEST_WARN_THROWS_WITH_AS_MESSAGE -#undef DOCTEST_CHECK_THROWS_WITH_AS_MESSAGE -#undef DOCTEST_REQUIRE_THROWS_WITH_AS_MESSAGE -#undef DOCTEST_WARN_NOTHROW_MESSAGE -#undef DOCTEST_CHECK_NOTHROW_MESSAGE -#undef DOCTEST_REQUIRE_NOTHROW_MESSAGE - -#ifdef DOCTEST_CONFIG_NO_EXCEPTIONS_BUT_WITH_ALL_ASSERTS - -#define DOCTEST_WARN_THROWS(expr) ((void)0) -#define DOCTEST_CHECK_THROWS(expr) ((void)0) -#define DOCTEST_REQUIRE_THROWS(expr) ((void)0) -#define DOCTEST_WARN_THROWS_AS(expr, ...) ((void)0) -#define DOCTEST_CHECK_THROWS_AS(expr, ...) ((void)0) -#define DOCTEST_REQUIRE_THROWS_AS(expr, ...) ((void)0) -#define DOCTEST_WARN_THROWS_WITH(expr, ...) ((void)0) -#define DOCTEST_CHECK_THROWS_WITH(expr, ...) ((void)0) -#define DOCTEST_REQUIRE_THROWS_WITH(expr, ...) ((void)0) -#define DOCTEST_WARN_THROWS_WITH_AS(expr, with, ...) ((void)0) -#define DOCTEST_CHECK_THROWS_WITH_AS(expr, with, ...) ((void)0) -#define DOCTEST_REQUIRE_THROWS_WITH_AS(expr, with, ...) ((void)0) -#define DOCTEST_WARN_NOTHROW(expr) ((void)0) -#define DOCTEST_CHECK_NOTHROW(expr) ((void)0) -#define DOCTEST_REQUIRE_NOTHROW(expr) ((void)0) - -#define DOCTEST_WARN_THROWS_MESSAGE(expr, msg) ((void)0) -#define DOCTEST_CHECK_THROWS_MESSAGE(expr, msg) ((void)0) -#define DOCTEST_REQUIRE_THROWS_MESSAGE(expr, msg) ((void)0) -#define DOCTEST_WARN_THROWS_AS_MESSAGE(expr, ex, msg) ((void)0) -#define DOCTEST_CHECK_THROWS_AS_MESSAGE(expr, ex, msg) ((void)0) -#define DOCTEST_REQUIRE_THROWS_AS_MESSAGE(expr, ex, msg) ((void)0) -#define DOCTEST_WARN_THROWS_WITH_MESSAGE(expr, with, msg) ((void)0) -#define DOCTEST_CHECK_THROWS_WITH_MESSAGE(expr, with, msg) ((void)0) -#define DOCTEST_REQUIRE_THROWS_WITH_MESSAGE(expr, with, msg) ((void)0) -#define DOCTEST_WARN_THROWS_WITH_AS_MESSAGE(expr, with, ex, msg) ((void)0) -#define DOCTEST_CHECK_THROWS_WITH_AS_MESSAGE(expr, with, ex, msg) ((void)0) -#define DOCTEST_REQUIRE_THROWS_WITH_AS_MESSAGE(expr, with, ex, msg) ((void)0) -#define DOCTEST_WARN_NOTHROW_MESSAGE(expr, msg) ((void)0) -#define DOCTEST_CHECK_NOTHROW_MESSAGE(expr, msg) ((void)0) -#define DOCTEST_REQUIRE_NOTHROW_MESSAGE(expr, msg) ((void)0) - -#else // DOCTEST_CONFIG_NO_EXCEPTIONS_BUT_WITH_ALL_ASSERTS - -#undef DOCTEST_REQUIRE -#undef DOCTEST_REQUIRE_FALSE -#undef DOCTEST_REQUIRE_MESSAGE -#undef DOCTEST_REQUIRE_FALSE_MESSAGE -#undef DOCTEST_REQUIRE_EQ -#undef DOCTEST_REQUIRE_NE -#undef DOCTEST_REQUIRE_GT -#undef DOCTEST_REQUIRE_LT -#undef DOCTEST_REQUIRE_GE -#undef DOCTEST_REQUIRE_LE -#undef DOCTEST_REQUIRE_UNARY -#undef DOCTEST_REQUIRE_UNARY_FALSE - -#endif // DOCTEST_CONFIG_NO_EXCEPTIONS_BUT_WITH_ALL_ASSERTS - -#endif // DOCTEST_CONFIG_NO_EXCEPTIONS - -// ================================================================================================= -// == WHAT FOLLOWS IS VERSIONS OF THE MACROS THAT DO NOT DO ANY REGISTERING! == -// == THIS CAN BE ENABLED BY DEFINING DOCTEST_CONFIG_DISABLE GLOBALLY! == -// ================================================================================================= -#else // DOCTEST_CONFIG_DISABLE - -#define DOCTEST_IMPLEMENT_FIXTURE(der, base, func, name) \ - namespace { \ - template \ - struct der : public base \ - { void f(); }; \ - } \ - template \ - inline void der::f() - -#define DOCTEST_CREATE_AND_REGISTER_FUNCTION(f, name) \ - template \ - static inline void f() - -// for registering tests -#define DOCTEST_TEST_CASE(name) \ - DOCTEST_CREATE_AND_REGISTER_FUNCTION(DOCTEST_ANONYMOUS(_DOCTEST_ANON_FUNC_), name) - -// for registering tests in classes -#define DOCTEST_TEST_CASE_CLASS(name) \ - DOCTEST_CREATE_AND_REGISTER_FUNCTION(DOCTEST_ANONYMOUS(_DOCTEST_ANON_FUNC_), name) - -// for registering tests with a fixture -#define DOCTEST_TEST_CASE_FIXTURE(x, name) \ - DOCTEST_IMPLEMENT_FIXTURE(DOCTEST_ANONYMOUS(_DOCTEST_ANON_CLASS_), x, \ - DOCTEST_ANONYMOUS(_DOCTEST_ANON_FUNC_), name) - -// for converting types to strings without the header and demangling -#define DOCTEST_TYPE_TO_STRING(...) typedef int DOCTEST_ANONYMOUS(_DOCTEST_ANON_FOR_SEMICOLON_) -#define DOCTEST_TYPE_TO_STRING_IMPL(...) - -// for typed tests -#define DOCTEST_TEST_CASE_TEMPLATE(name, type, ...) \ - template \ - inline void DOCTEST_ANONYMOUS(_DOCTEST_ANON_TMP_)() - -#define DOCTEST_TEST_CASE_TEMPLATE_DEFINE(name, type, id) \ - template \ - inline void DOCTEST_ANONYMOUS(_DOCTEST_ANON_TMP_)() - -#define DOCTEST_TEST_CASE_TEMPLATE_INVOKE(id, ...) \ - typedef int DOCTEST_ANONYMOUS(_DOCTEST_ANON_FOR_SEMICOLON_) - -#define DOCTEST_TEST_CASE_TEMPLATE_APPLY(id, ...) \ - typedef int DOCTEST_ANONYMOUS(_DOCTEST_ANON_FOR_SEMICOLON_) - -// for subcases -#define DOCTEST_SUBCASE(name) - -// for a testsuite block -#define DOCTEST_TEST_SUITE(name) namespace - -// for starting a testsuite block -#define DOCTEST_TEST_SUITE_BEGIN(name) typedef int DOCTEST_ANONYMOUS(_DOCTEST_ANON_FOR_SEMICOLON_) - -// for ending a testsuite block -#define DOCTEST_TEST_SUITE_END typedef int DOCTEST_ANONYMOUS(_DOCTEST_ANON_FOR_SEMICOLON_) - -#define DOCTEST_REGISTER_EXCEPTION_TRANSLATOR(signature) \ - template \ - static inline doctest::String DOCTEST_ANONYMOUS(_DOCTEST_ANON_TRANSLATOR_)(signature) - -#define DOCTEST_REGISTER_REPORTER(name, priority, reporter) -#define DOCTEST_REGISTER_LISTENER(name, priority, reporter) - -#define DOCTEST_INFO(x) ((void)0) -#define DOCTEST_CAPTURE(x) ((void)0) -#define DOCTEST_ADD_MESSAGE_AT(file, line, x) ((void)0) -#define DOCTEST_ADD_FAIL_CHECK_AT(file, line, x) ((void)0) -#define DOCTEST_ADD_FAIL_AT(file, line, x) ((void)0) -#define DOCTEST_MESSAGE(x) ((void)0) -#define DOCTEST_FAIL_CHECK(x) ((void)0) -#define DOCTEST_FAIL(x) ((void)0) - -#define DOCTEST_WARN(...) ((void)0) -#define DOCTEST_CHECK(...) ((void)0) -#define DOCTEST_REQUIRE(...) ((void)0) -#define DOCTEST_WARN_FALSE(...) ((void)0) -#define DOCTEST_CHECK_FALSE(...) ((void)0) -#define DOCTEST_REQUIRE_FALSE(...) ((void)0) - -#define DOCTEST_WARN_MESSAGE(cond, msg) ((void)0) -#define DOCTEST_CHECK_MESSAGE(cond, msg) ((void)0) -#define DOCTEST_REQUIRE_MESSAGE(cond, msg) ((void)0) -#define DOCTEST_WARN_FALSE_MESSAGE(cond, msg) ((void)0) -#define DOCTEST_CHECK_FALSE_MESSAGE(cond, msg) ((void)0) -#define DOCTEST_REQUIRE_FALSE_MESSAGE(cond, msg) ((void)0) - -#define DOCTEST_WARN_THROWS(expr) ((void)0) -#define DOCTEST_CHECK_THROWS(expr) ((void)0) -#define DOCTEST_REQUIRE_THROWS(expr) ((void)0) -#define DOCTEST_WARN_THROWS_AS(expr, ...) ((void)0) -#define DOCTEST_CHECK_THROWS_AS(expr, ...) ((void)0) -#define DOCTEST_REQUIRE_THROWS_AS(expr, ...) ((void)0) -#define DOCTEST_WARN_THROWS_WITH(expr, ...) ((void)0) -#define DOCTEST_CHECK_THROWS_WITH(expr, ...) ((void)0) -#define DOCTEST_REQUIRE_THROWS_WITH(expr, ...) ((void)0) -#define DOCTEST_WARN_THROWS_WITH_AS(expr, with, ...) ((void)0) -#define DOCTEST_CHECK_THROWS_WITH_AS(expr, with, ...) ((void)0) -#define DOCTEST_REQUIRE_THROWS_WITH_AS(expr, with, ...) ((void)0) -#define DOCTEST_WARN_NOTHROW(expr) ((void)0) -#define DOCTEST_CHECK_NOTHROW(expr) ((void)0) -#define DOCTEST_REQUIRE_NOTHROW(expr) ((void)0) - -#define DOCTEST_WARN_THROWS_MESSAGE(expr, msg) ((void)0) -#define DOCTEST_CHECK_THROWS_MESSAGE(expr, msg) ((void)0) -#define DOCTEST_REQUIRE_THROWS_MESSAGE(expr, msg) ((void)0) -#define DOCTEST_WARN_THROWS_AS_MESSAGE(expr, ex, msg) ((void)0) -#define DOCTEST_CHECK_THROWS_AS_MESSAGE(expr, ex, msg) ((void)0) -#define DOCTEST_REQUIRE_THROWS_AS_MESSAGE(expr, ex, msg) ((void)0) -#define DOCTEST_WARN_THROWS_WITH_MESSAGE(expr, with, msg) ((void)0) -#define DOCTEST_CHECK_THROWS_WITH_MESSAGE(expr, with, msg) ((void)0) -#define DOCTEST_REQUIRE_THROWS_WITH_MESSAGE(expr, with, msg) ((void)0) -#define DOCTEST_WARN_THROWS_WITH_AS_MESSAGE(expr, with, ex, msg) ((void)0) -#define DOCTEST_CHECK_THROWS_WITH_AS_MESSAGE(expr, with, ex, msg) ((void)0) -#define DOCTEST_REQUIRE_THROWS_WITH_AS_MESSAGE(expr, with, ex, msg) ((void)0) -#define DOCTEST_WARN_NOTHROW_MESSAGE(expr, msg) ((void)0) -#define DOCTEST_CHECK_NOTHROW_MESSAGE(expr, msg) ((void)0) -#define DOCTEST_REQUIRE_NOTHROW_MESSAGE(expr, msg) ((void)0) - -#define DOCTEST_WARN_EQ(...) ((void)0) -#define DOCTEST_CHECK_EQ(...) ((void)0) -#define DOCTEST_REQUIRE_EQ(...) ((void)0) -#define DOCTEST_WARN_NE(...) ((void)0) -#define DOCTEST_CHECK_NE(...) ((void)0) -#define DOCTEST_REQUIRE_NE(...) ((void)0) -#define DOCTEST_WARN_GT(...) ((void)0) -#define DOCTEST_CHECK_GT(...) ((void)0) -#define DOCTEST_REQUIRE_GT(...) ((void)0) -#define DOCTEST_WARN_LT(...) ((void)0) -#define DOCTEST_CHECK_LT(...) ((void)0) -#define DOCTEST_REQUIRE_LT(...) ((void)0) -#define DOCTEST_WARN_GE(...) ((void)0) -#define DOCTEST_CHECK_GE(...) ((void)0) -#define DOCTEST_REQUIRE_GE(...) ((void)0) -#define DOCTEST_WARN_LE(...) ((void)0) -#define DOCTEST_CHECK_LE(...) ((void)0) -#define DOCTEST_REQUIRE_LE(...) ((void)0) - -#define DOCTEST_WARN_UNARY(...) ((void)0) -#define DOCTEST_CHECK_UNARY(...) ((void)0) -#define DOCTEST_REQUIRE_UNARY(...) ((void)0) -#define DOCTEST_WARN_UNARY_FALSE(...) ((void)0) -#define DOCTEST_CHECK_UNARY_FALSE(...) ((void)0) -#define DOCTEST_REQUIRE_UNARY_FALSE(...) ((void)0) - -#endif // DOCTEST_CONFIG_DISABLE - -// clang-format off -// KEPT FOR BACKWARDS COMPATIBILITY - FORWARDING TO THE RIGHT MACROS -#define DOCTEST_FAST_WARN_EQ DOCTEST_WARN_EQ -#define DOCTEST_FAST_CHECK_EQ DOCTEST_CHECK_EQ -#define DOCTEST_FAST_REQUIRE_EQ DOCTEST_REQUIRE_EQ -#define DOCTEST_FAST_WARN_NE DOCTEST_WARN_NE -#define DOCTEST_FAST_CHECK_NE DOCTEST_CHECK_NE -#define DOCTEST_FAST_REQUIRE_NE DOCTEST_REQUIRE_NE -#define DOCTEST_FAST_WARN_GT DOCTEST_WARN_GT -#define DOCTEST_FAST_CHECK_GT DOCTEST_CHECK_GT -#define DOCTEST_FAST_REQUIRE_GT DOCTEST_REQUIRE_GT -#define DOCTEST_FAST_WARN_LT DOCTEST_WARN_LT -#define DOCTEST_FAST_CHECK_LT DOCTEST_CHECK_LT -#define DOCTEST_FAST_REQUIRE_LT DOCTEST_REQUIRE_LT -#define DOCTEST_FAST_WARN_GE DOCTEST_WARN_GE -#define DOCTEST_FAST_CHECK_GE DOCTEST_CHECK_GE -#define DOCTEST_FAST_REQUIRE_GE DOCTEST_REQUIRE_GE -#define DOCTEST_FAST_WARN_LE DOCTEST_WARN_LE -#define DOCTEST_FAST_CHECK_LE DOCTEST_CHECK_LE -#define DOCTEST_FAST_REQUIRE_LE DOCTEST_REQUIRE_LE - -#define DOCTEST_FAST_WARN_UNARY DOCTEST_WARN_UNARY -#define DOCTEST_FAST_CHECK_UNARY DOCTEST_CHECK_UNARY -#define DOCTEST_FAST_REQUIRE_UNARY DOCTEST_REQUIRE_UNARY -#define DOCTEST_FAST_WARN_UNARY_FALSE DOCTEST_WARN_UNARY_FALSE -#define DOCTEST_FAST_CHECK_UNARY_FALSE DOCTEST_CHECK_UNARY_FALSE -#define DOCTEST_FAST_REQUIRE_UNARY_FALSE DOCTEST_REQUIRE_UNARY_FALSE - -#define DOCTEST_TEST_CASE_TEMPLATE_INSTANTIATE DOCTEST_TEST_CASE_TEMPLATE_INVOKE -// clang-format on - -// BDD style macros -// clang-format off -#define DOCTEST_SCENARIO(name) DOCTEST_TEST_CASE(" Scenario: " name) -#define DOCTEST_SCENARIO_CLASS(name) DOCTEST_TEST_CASE_CLASS(" Scenario: " name) -#define DOCTEST_SCENARIO_TEMPLATE(name, T, ...) DOCTEST_TEST_CASE_TEMPLATE(" Scenario: " name, T, __VA_ARGS__) -#define DOCTEST_SCENARIO_TEMPLATE_DEFINE(name, T, id) DOCTEST_TEST_CASE_TEMPLATE_DEFINE(" Scenario: " name, T, id) - -#define DOCTEST_GIVEN(name) DOCTEST_SUBCASE(" Given: " name) -#define DOCTEST_WHEN(name) DOCTEST_SUBCASE(" When: " name) -#define DOCTEST_AND_WHEN(name) DOCTEST_SUBCASE("And when: " name) -#define DOCTEST_THEN(name) DOCTEST_SUBCASE(" Then: " name) -#define DOCTEST_AND_THEN(name) DOCTEST_SUBCASE(" And: " name) -// clang-format on - -// == SHORT VERSIONS OF THE MACROS -#if !defined(DOCTEST_CONFIG_NO_SHORT_MACRO_NAMES) - -#define TEST_CASE DOCTEST_TEST_CASE -#define TEST_CASE_CLASS DOCTEST_TEST_CASE_CLASS -#define TEST_CASE_FIXTURE DOCTEST_TEST_CASE_FIXTURE -#define TYPE_TO_STRING DOCTEST_TYPE_TO_STRING -#define TEST_CASE_TEMPLATE DOCTEST_TEST_CASE_TEMPLATE -#define TEST_CASE_TEMPLATE_DEFINE DOCTEST_TEST_CASE_TEMPLATE_DEFINE -#define TEST_CASE_TEMPLATE_INVOKE DOCTEST_TEST_CASE_TEMPLATE_INVOKE -#define TEST_CASE_TEMPLATE_APPLY DOCTEST_TEST_CASE_TEMPLATE_APPLY -#define SUBCASE DOCTEST_SUBCASE -#define TEST_SUITE DOCTEST_TEST_SUITE -#define TEST_SUITE_BEGIN DOCTEST_TEST_SUITE_BEGIN -#define TEST_SUITE_END DOCTEST_TEST_SUITE_END -#define REGISTER_EXCEPTION_TRANSLATOR DOCTEST_REGISTER_EXCEPTION_TRANSLATOR -#define REGISTER_REPORTER DOCTEST_REGISTER_REPORTER -#define REGISTER_LISTENER DOCTEST_REGISTER_LISTENER -#define INFO DOCTEST_INFO -#define CAPTURE DOCTEST_CAPTURE -#define ADD_MESSAGE_AT DOCTEST_ADD_MESSAGE_AT -#define ADD_FAIL_CHECK_AT DOCTEST_ADD_FAIL_CHECK_AT -#define ADD_FAIL_AT DOCTEST_ADD_FAIL_AT -#define MESSAGE DOCTEST_MESSAGE -#define FAIL_CHECK DOCTEST_FAIL_CHECK -#define FAIL DOCTEST_FAIL -#define TO_LVALUE DOCTEST_TO_LVALUE - -#define WARN DOCTEST_WARN -#define WARN_FALSE DOCTEST_WARN_FALSE -#define WARN_THROWS DOCTEST_WARN_THROWS -#define WARN_THROWS_AS DOCTEST_WARN_THROWS_AS -#define WARN_THROWS_WITH DOCTEST_WARN_THROWS_WITH -#define WARN_THROWS_WITH_AS DOCTEST_WARN_THROWS_WITH_AS -#define WARN_NOTHROW DOCTEST_WARN_NOTHROW -#define CHECK DOCTEST_CHECK -#define CHECK_FALSE DOCTEST_CHECK_FALSE -#define CHECK_THROWS DOCTEST_CHECK_THROWS -#define CHECK_THROWS_AS DOCTEST_CHECK_THROWS_AS -#define CHECK_THROWS_WITH DOCTEST_CHECK_THROWS_WITH -#define CHECK_THROWS_WITH_AS DOCTEST_CHECK_THROWS_WITH_AS -#define CHECK_NOTHROW DOCTEST_CHECK_NOTHROW -#define REQUIRE DOCTEST_REQUIRE -#define REQUIRE_FALSE DOCTEST_REQUIRE_FALSE -#define REQUIRE_THROWS DOCTEST_REQUIRE_THROWS -#define REQUIRE_THROWS_AS DOCTEST_REQUIRE_THROWS_AS -#define REQUIRE_THROWS_WITH DOCTEST_REQUIRE_THROWS_WITH -#define REQUIRE_THROWS_WITH_AS DOCTEST_REQUIRE_THROWS_WITH_AS -#define REQUIRE_NOTHROW DOCTEST_REQUIRE_NOTHROW - -#define WARN_MESSAGE DOCTEST_WARN_MESSAGE -#define WARN_FALSE_MESSAGE DOCTEST_WARN_FALSE_MESSAGE -#define WARN_THROWS_MESSAGE DOCTEST_WARN_THROWS_MESSAGE -#define WARN_THROWS_AS_MESSAGE DOCTEST_WARN_THROWS_AS_MESSAGE -#define WARN_THROWS_WITH_MESSAGE DOCTEST_WARN_THROWS_WITH_MESSAGE -#define WARN_THROWS_WITH_AS_MESSAGE DOCTEST_WARN_THROWS_WITH_AS_MESSAGE -#define WARN_NOTHROW_MESSAGE DOCTEST_WARN_NOTHROW_MESSAGE -#define CHECK_MESSAGE DOCTEST_CHECK_MESSAGE -#define CHECK_FALSE_MESSAGE DOCTEST_CHECK_FALSE_MESSAGE -#define CHECK_THROWS_MESSAGE DOCTEST_CHECK_THROWS_MESSAGE -#define CHECK_THROWS_AS_MESSAGE DOCTEST_CHECK_THROWS_AS_MESSAGE -#define CHECK_THROWS_WITH_MESSAGE DOCTEST_CHECK_THROWS_WITH_MESSAGE -#define CHECK_THROWS_WITH_AS_MESSAGE DOCTEST_CHECK_THROWS_WITH_AS_MESSAGE -#define CHECK_NOTHROW_MESSAGE DOCTEST_CHECK_NOTHROW_MESSAGE -#define REQUIRE_MESSAGE DOCTEST_REQUIRE_MESSAGE -#define REQUIRE_FALSE_MESSAGE DOCTEST_REQUIRE_FALSE_MESSAGE -#define REQUIRE_THROWS_MESSAGE DOCTEST_REQUIRE_THROWS_MESSAGE -#define REQUIRE_THROWS_AS_MESSAGE DOCTEST_REQUIRE_THROWS_AS_MESSAGE -#define REQUIRE_THROWS_WITH_MESSAGE DOCTEST_REQUIRE_THROWS_WITH_MESSAGE -#define REQUIRE_THROWS_WITH_AS_MESSAGE DOCTEST_REQUIRE_THROWS_WITH_AS_MESSAGE -#define REQUIRE_NOTHROW_MESSAGE DOCTEST_REQUIRE_NOTHROW_MESSAGE - -#define SCENARIO DOCTEST_SCENARIO -#define SCENARIO_CLASS DOCTEST_SCENARIO_CLASS -#define SCENARIO_TEMPLATE DOCTEST_SCENARIO_TEMPLATE -#define SCENARIO_TEMPLATE_DEFINE DOCTEST_SCENARIO_TEMPLATE_DEFINE -#define GIVEN DOCTEST_GIVEN -#define WHEN DOCTEST_WHEN -#define AND_WHEN DOCTEST_AND_WHEN -#define THEN DOCTEST_THEN -#define AND_THEN DOCTEST_AND_THEN - -#define WARN_EQ DOCTEST_WARN_EQ -#define CHECK_EQ DOCTEST_CHECK_EQ -#define REQUIRE_EQ DOCTEST_REQUIRE_EQ -#define WARN_NE DOCTEST_WARN_NE -#define CHECK_NE DOCTEST_CHECK_NE -#define REQUIRE_NE DOCTEST_REQUIRE_NE -#define WARN_GT DOCTEST_WARN_GT -#define CHECK_GT DOCTEST_CHECK_GT -#define REQUIRE_GT DOCTEST_REQUIRE_GT -#define WARN_LT DOCTEST_WARN_LT -#define CHECK_LT DOCTEST_CHECK_LT -#define REQUIRE_LT DOCTEST_REQUIRE_LT -#define WARN_GE DOCTEST_WARN_GE -#define CHECK_GE DOCTEST_CHECK_GE -#define REQUIRE_GE DOCTEST_REQUIRE_GE -#define WARN_LE DOCTEST_WARN_LE -#define CHECK_LE DOCTEST_CHECK_LE -#define REQUIRE_LE DOCTEST_REQUIRE_LE -#define WARN_UNARY DOCTEST_WARN_UNARY -#define CHECK_UNARY DOCTEST_CHECK_UNARY -#define REQUIRE_UNARY DOCTEST_REQUIRE_UNARY -#define WARN_UNARY_FALSE DOCTEST_WARN_UNARY_FALSE -#define CHECK_UNARY_FALSE DOCTEST_CHECK_UNARY_FALSE -#define REQUIRE_UNARY_FALSE DOCTEST_REQUIRE_UNARY_FALSE - -// KEPT FOR BACKWARDS COMPATIBILITY -#define FAST_WARN_EQ DOCTEST_FAST_WARN_EQ -#define FAST_CHECK_EQ DOCTEST_FAST_CHECK_EQ -#define FAST_REQUIRE_EQ DOCTEST_FAST_REQUIRE_EQ -#define FAST_WARN_NE DOCTEST_FAST_WARN_NE -#define FAST_CHECK_NE DOCTEST_FAST_CHECK_NE -#define FAST_REQUIRE_NE DOCTEST_FAST_REQUIRE_NE -#define FAST_WARN_GT DOCTEST_FAST_WARN_GT -#define FAST_CHECK_GT DOCTEST_FAST_CHECK_GT -#define FAST_REQUIRE_GT DOCTEST_FAST_REQUIRE_GT -#define FAST_WARN_LT DOCTEST_FAST_WARN_LT -#define FAST_CHECK_LT DOCTEST_FAST_CHECK_LT -#define FAST_REQUIRE_LT DOCTEST_FAST_REQUIRE_LT -#define FAST_WARN_GE DOCTEST_FAST_WARN_GE -#define FAST_CHECK_GE DOCTEST_FAST_CHECK_GE -#define FAST_REQUIRE_GE DOCTEST_FAST_REQUIRE_GE -#define FAST_WARN_LE DOCTEST_FAST_WARN_LE -#define FAST_CHECK_LE DOCTEST_FAST_CHECK_LE -#define FAST_REQUIRE_LE DOCTEST_FAST_REQUIRE_LE - -#define FAST_WARN_UNARY DOCTEST_FAST_WARN_UNARY -#define FAST_CHECK_UNARY DOCTEST_FAST_CHECK_UNARY -#define FAST_REQUIRE_UNARY DOCTEST_FAST_REQUIRE_UNARY -#define FAST_WARN_UNARY_FALSE DOCTEST_FAST_WARN_UNARY_FALSE -#define FAST_CHECK_UNARY_FALSE DOCTEST_FAST_CHECK_UNARY_FALSE -#define FAST_REQUIRE_UNARY_FALSE DOCTEST_FAST_REQUIRE_UNARY_FALSE - -#define TEST_CASE_TEMPLATE_INSTANTIATE DOCTEST_TEST_CASE_TEMPLATE_INSTANTIATE - -#endif // DOCTEST_CONFIG_NO_SHORT_MACRO_NAMES - -#if !defined(DOCTEST_CONFIG_DISABLE) - -// this is here to clear the 'current test suite' for the current translation unit - at the top -DOCTEST_TEST_SUITE_END(); - -// add stringification for primitive/fundamental types -namespace doctest { namespace detail { - DOCTEST_TYPE_TO_STRING_IMPL(bool) - DOCTEST_TYPE_TO_STRING_IMPL(float) - DOCTEST_TYPE_TO_STRING_IMPL(double) - DOCTEST_TYPE_TO_STRING_IMPL(long double) - DOCTEST_TYPE_TO_STRING_IMPL(char) - DOCTEST_TYPE_TO_STRING_IMPL(signed char) - DOCTEST_TYPE_TO_STRING_IMPL(unsigned char) -#if !DOCTEST_MSVC || defined(_NATIVE_WCHAR_T_DEFINED) - DOCTEST_TYPE_TO_STRING_IMPL(wchar_t) -#endif // not MSVC or wchar_t support enabled - DOCTEST_TYPE_TO_STRING_IMPL(short int) - DOCTEST_TYPE_TO_STRING_IMPL(unsigned short int) - DOCTEST_TYPE_TO_STRING_IMPL(int) - DOCTEST_TYPE_TO_STRING_IMPL(unsigned int) - DOCTEST_TYPE_TO_STRING_IMPL(long int) - DOCTEST_TYPE_TO_STRING_IMPL(unsigned long int) - DOCTEST_TYPE_TO_STRING_IMPL(long long int) - DOCTEST_TYPE_TO_STRING_IMPL(unsigned long long int) -}} // namespace doctest::detail - -#endif // DOCTEST_CONFIG_DISABLE - -DOCTEST_CLANG_SUPPRESS_WARNING_POP -DOCTEST_MSVC_SUPPRESS_WARNING_POP -DOCTEST_GCC_SUPPRESS_WARNING_POP - -#endif // DOCTEST_LIBRARY_INCLUDED - -#ifndef DOCTEST_SINGLE_HEADER -#define DOCTEST_SINGLE_HEADER -#endif // DOCTEST_SINGLE_HEADER - -#if defined(DOCTEST_CONFIG_IMPLEMENT) || !defined(DOCTEST_SINGLE_HEADER) - -#ifndef DOCTEST_SINGLE_HEADER -#include "doctest_fwd.h" -#endif // DOCTEST_SINGLE_HEADER - -DOCTEST_CLANG_SUPPRESS_WARNING_WITH_PUSH("-Wunused-macros") - -#ifndef DOCTEST_LIBRARY_IMPLEMENTATION -#define DOCTEST_LIBRARY_IMPLEMENTATION - -DOCTEST_CLANG_SUPPRESS_WARNING_POP - -DOCTEST_CLANG_SUPPRESS_WARNING_PUSH -DOCTEST_CLANG_SUPPRESS_WARNING("-Wunknown-pragmas") -DOCTEST_CLANG_SUPPRESS_WARNING("-Wpadded") -DOCTEST_CLANG_SUPPRESS_WARNING("-Wweak-vtables") -DOCTEST_CLANG_SUPPRESS_WARNING("-Wglobal-constructors") -DOCTEST_CLANG_SUPPRESS_WARNING("-Wexit-time-destructors") -DOCTEST_CLANG_SUPPRESS_WARNING("-Wmissing-prototypes") -DOCTEST_CLANG_SUPPRESS_WARNING("-Wsign-conversion") -DOCTEST_CLANG_SUPPRESS_WARNING("-Wshorten-64-to-32") -DOCTEST_CLANG_SUPPRESS_WARNING("-Wmissing-variable-declarations") -DOCTEST_CLANG_SUPPRESS_WARNING("-Wswitch") -DOCTEST_CLANG_SUPPRESS_WARNING("-Wswitch-enum") -DOCTEST_CLANG_SUPPRESS_WARNING("-Wcovered-switch-default") -DOCTEST_CLANG_SUPPRESS_WARNING("-Wmissing-noreturn") -DOCTEST_CLANG_SUPPRESS_WARNING("-Wunused-local-typedef") -DOCTEST_CLANG_SUPPRESS_WARNING("-Wdisabled-macro-expansion") -DOCTEST_CLANG_SUPPRESS_WARNING("-Wmissing-braces") -DOCTEST_CLANG_SUPPRESS_WARNING("-Wmissing-field-initializers") -DOCTEST_CLANG_SUPPRESS_WARNING("-Wc++98-compat") -DOCTEST_CLANG_SUPPRESS_WARNING("-Wc++98-compat-pedantic") -DOCTEST_CLANG_SUPPRESS_WARNING("-Wunused-member-function") - -DOCTEST_GCC_SUPPRESS_WARNING_PUSH -DOCTEST_GCC_SUPPRESS_WARNING("-Wunknown-pragmas") -DOCTEST_GCC_SUPPRESS_WARNING("-Wpragmas") -DOCTEST_GCC_SUPPRESS_WARNING("-Wconversion") -DOCTEST_GCC_SUPPRESS_WARNING("-Weffc++") -DOCTEST_GCC_SUPPRESS_WARNING("-Wsign-conversion") -DOCTEST_GCC_SUPPRESS_WARNING("-Wstrict-overflow") -DOCTEST_GCC_SUPPRESS_WARNING("-Wstrict-aliasing") -DOCTEST_GCC_SUPPRESS_WARNING("-Wmissing-field-initializers") -DOCTEST_GCC_SUPPRESS_WARNING("-Wmissing-braces") -DOCTEST_GCC_SUPPRESS_WARNING("-Wmissing-declarations") -DOCTEST_GCC_SUPPRESS_WARNING("-Wswitch") -DOCTEST_GCC_SUPPRESS_WARNING("-Wswitch-enum") -DOCTEST_GCC_SUPPRESS_WARNING("-Wswitch-default") -DOCTEST_GCC_SUPPRESS_WARNING("-Wunsafe-loop-optimizations") -DOCTEST_GCC_SUPPRESS_WARNING("-Wold-style-cast") -DOCTEST_GCC_SUPPRESS_WARNING("-Wunused-local-typedefs") -DOCTEST_GCC_SUPPRESS_WARNING("-Wuseless-cast") -DOCTEST_GCC_SUPPRESS_WARNING("-Wunused-function") -DOCTEST_GCC_SUPPRESS_WARNING("-Wmultiple-inheritance") -DOCTEST_GCC_SUPPRESS_WARNING("-Wnoexcept") -DOCTEST_GCC_SUPPRESS_WARNING("-Wsuggest-attribute") - -DOCTEST_MSVC_SUPPRESS_WARNING_PUSH -DOCTEST_MSVC_SUPPRESS_WARNING(4616) // invalid compiler warning -DOCTEST_MSVC_SUPPRESS_WARNING(4619) // invalid compiler warning -DOCTEST_MSVC_SUPPRESS_WARNING(4996) // The compiler encountered a deprecated declaration -DOCTEST_MSVC_SUPPRESS_WARNING(4267) // 'var' : conversion from 'x' to 'y', possible loss of data -DOCTEST_MSVC_SUPPRESS_WARNING(4706) // assignment within conditional expression -DOCTEST_MSVC_SUPPRESS_WARNING(4512) // 'class' : assignment operator could not be generated -DOCTEST_MSVC_SUPPRESS_WARNING(4127) // conditional expression is constant -DOCTEST_MSVC_SUPPRESS_WARNING(4530) // C++ exception handler used, but unwind semantics not enabled -DOCTEST_MSVC_SUPPRESS_WARNING(4577) // 'noexcept' used with no exception handling mode specified -DOCTEST_MSVC_SUPPRESS_WARNING(4774) // format string expected in argument is not a string literal -DOCTEST_MSVC_SUPPRESS_WARNING(4365) // conversion from 'int' to 'unsigned', signed/unsigned mismatch -DOCTEST_MSVC_SUPPRESS_WARNING(4820) // padding in structs -DOCTEST_MSVC_SUPPRESS_WARNING(4640) // construction of local static object is not thread-safe -DOCTEST_MSVC_SUPPRESS_WARNING(5039) // pointer to potentially throwing function passed to extern C -DOCTEST_MSVC_SUPPRESS_WARNING(5045) // Spectre mitigation stuff -DOCTEST_MSVC_SUPPRESS_WARNING(4626) // assignment operator was implicitly defined as deleted -DOCTEST_MSVC_SUPPRESS_WARNING(5027) // move assignment operator was implicitly defined as deleted -DOCTEST_MSVC_SUPPRESS_WARNING(5026) // move constructor was implicitly defined as deleted -DOCTEST_MSVC_SUPPRESS_WARNING(4625) // copy constructor was implicitly defined as deleted -DOCTEST_MSVC_SUPPRESS_WARNING(4800) // forcing value to bool 'true' or 'false' (performance warning) -// static analysis -DOCTEST_MSVC_SUPPRESS_WARNING(26439) // This kind of function may not throw. Declare it 'noexcept' -DOCTEST_MSVC_SUPPRESS_WARNING(26495) // Always initialize a member variable -DOCTEST_MSVC_SUPPRESS_WARNING(26451) // Arithmetic overflow ... -DOCTEST_MSVC_SUPPRESS_WARNING(26444) // Avoid unnamed objects with custom construction and dtor... - -DOCTEST_MAKE_STD_HEADERS_CLEAN_FROM_WARNINGS_ON_WALL_BEGIN - -// required includes - will go only in one translation unit! -#include -#include -#include -// borland (Embarcadero) compiler requires math.h and not cmath - https://github.com/onqtam/doctest/pull/37 -#ifdef __BORLANDC__ -#include -#endif // __BORLANDC__ -#include -#include -#include -#include -#include -#include -#include -#include -#include -#include -#include -#include -#include -#include -#include -#include -#include -#include -#ifdef DOCTEST_CONFIG_POSIX_SIGNALS -#include -#endif // DOCTEST_CONFIG_POSIX_SIGNALS -#include -#include -#include - -#ifdef DOCTEST_PLATFORM_MAC -#include -#include -#include -#endif // DOCTEST_PLATFORM_MAC - -#ifdef DOCTEST_PLATFORM_WINDOWS - -// defines for a leaner windows.h -#ifndef WIN32_LEAN_AND_MEAN -#define WIN32_LEAN_AND_MEAN -#endif // WIN32_LEAN_AND_MEAN -#ifndef NOMINMAX -#define NOMINMAX -#endif // NOMINMAX - -// not sure what AfxWin.h is for - here I do what Catch does -#ifdef __AFXDLL -#include -#else -#include -#endif -#include - -#else // DOCTEST_PLATFORM_WINDOWS - -#include -#include - -#endif // DOCTEST_PLATFORM_WINDOWS - -DOCTEST_MAKE_STD_HEADERS_CLEAN_FROM_WARNINGS_ON_WALL_END - -// counts the number of elements in a C array -#define DOCTEST_COUNTOF(x) (sizeof(x) / sizeof(x[0])) - -#ifdef DOCTEST_CONFIG_DISABLE -#define DOCTEST_BRANCH_ON_DISABLED(if_disabled, if_not_disabled) if_disabled -#else // DOCTEST_CONFIG_DISABLE -#define DOCTEST_BRANCH_ON_DISABLED(if_disabled, if_not_disabled) if_not_disabled -#endif // DOCTEST_CONFIG_DISABLE - -#ifndef DOCTEST_CONFIG_OPTIONS_PREFIX -#define DOCTEST_CONFIG_OPTIONS_PREFIX "dt-" -#endif - -#ifdef DOCTEST_CONFIG_NO_UNPREFIXED_OPTIONS -#define DOCTEST_OPTIONS_PREFIX_DISPLAY DOCTEST_CONFIG_OPTIONS_PREFIX -#else -#define DOCTEST_OPTIONS_PREFIX_DISPLAY "" -#endif - -namespace doctest { - -bool is_running_in_test = false; - -namespace { - using namespace detail; - // case insensitive strcmp - int stricmp(const char* a, const char* b) { - for(;; a++, b++) { - const int d = tolower(*a) - tolower(*b); - if(d != 0 || !*a) - return d; - } - } - - template - String fpToString(T value, int precision) { - std::ostringstream oss; - oss << std::setprecision(precision) << std::fixed << value; - std::string d = oss.str(); - size_t i = d.find_last_not_of('0'); - if(i != std::string::npos && i != d.size() - 1) { - if(d[i] == '.') - i++; - d = d.substr(0, i + 1); - } - return d.c_str(); - } - - struct Endianness - { - enum Arch - { - Big, - Little - }; - - static Arch which() { - int x = 1; - // casting any data pointer to char* is allowed - auto ptr = reinterpret_cast(&x); - if(*ptr) - return Little; - return Big; - } - }; -} // namespace - -namespace detail { - void my_memcpy(void* dest, const void* src, unsigned num) { memcpy(dest, src, num); } - - String rawMemoryToString(const void* object, unsigned size) { - // Reverse order for little endian architectures - int i = 0, end = static_cast(size), inc = 1; - if(Endianness::which() == Endianness::Little) { - i = end - 1; - end = inc = -1; - } - - unsigned const char* bytes = static_cast(object); - std::ostringstream oss; - oss << "0x" << std::setfill('0') << std::hex; - for(; i != end; i += inc) - oss << std::setw(2) << static_cast(bytes[i]); - return oss.str().c_str(); - } - - DOCTEST_THREAD_LOCAL std::ostringstream g_oss; // NOLINT(cert-err58-cpp) - - std::ostream* getTlsOss() { - g_oss.clear(); // there shouldn't be anything worth clearing in the flags - g_oss.str(""); // the slow way of resetting a string stream - //g_oss.seekp(0); // optimal reset - as seen here: https://stackoverflow.com/a/624291/3162383 - return &g_oss; - } - - String getTlsOssResult() { - //g_oss << std::ends; // needed - as shown here: https://stackoverflow.com/a/624291/3162383 - return g_oss.str().c_str(); - } - -#ifndef DOCTEST_CONFIG_DISABLE - - typedef uint64_t UInt64; - -#ifdef DOCTEST_CONFIG_GETCURRENTTICKS - UInt64 getCurrentTicks() { return DOCTEST_CONFIG_GETCURRENTTICKS(); } -#elif defined(DOCTEST_PLATFORM_WINDOWS) - UInt64 getCurrentTicks() { - static UInt64 hz = 0, hzo = 0; - if(!hz) { - QueryPerformanceFrequency(reinterpret_cast(&hz)); - QueryPerformanceCounter(reinterpret_cast(&hzo)); - } - UInt64 t; - QueryPerformanceCounter(reinterpret_cast(&t)); - return ((t - hzo) * 1000000) / hz; - } -#else // DOCTEST_PLATFORM_WINDOWS - UInt64 getCurrentTicks() { - timeval t; - gettimeofday(&t, nullptr); - return static_cast(t.tv_sec) * 1000000 + static_cast(t.tv_usec); - } -#endif // DOCTEST_PLATFORM_WINDOWS - - struct Timer - { - void start() { m_ticks = getCurrentTicks(); } - unsigned int getElapsedMicroseconds() const { - return static_cast(getCurrentTicks() - m_ticks); - } - //unsigned int getElapsedMilliseconds() const { - // return static_cast(getElapsedMicroseconds() / 1000); - //} - double getElapsedSeconds() const { return getElapsedMicroseconds() / 1000000.0; } - - private: - UInt64 m_ticks = 0; - }; - - // this holds both parameters from the command line and runtime data for tests - struct ContextState : ContextOptions, TestRunStats, CurrentTestCaseStats - { - std::atomic numAssertsCurrentTest_atomic; - std::atomic numAssertsFailedCurrentTest_atomic; - - std::vector> filters = decltype(filters)(9); // 9 different filters - - std::vector reporters_currently_used; - - const TestCase* currentTest = nullptr; - - assert_handler ah = nullptr; - - Timer timer; - - std::vector stringifiedContexts; // logging from INFO() due to an exception - - // stuff for subcases - std::vector subcasesStack; - std::set subcasesPassed; - int subcasesCurrentMaxLevel; - bool should_reenter; - std::atomic shouldLogCurrentException; - - void resetRunData() { - numTestCases = 0; - numTestCasesPassingFilters = 0; - numTestSuitesPassingFilters = 0; - numTestCasesFailed = 0; - numAsserts = 0; - numAssertsFailed = 0; - numAssertsCurrentTest = 0; - numAssertsFailedCurrentTest = 0; - } - - void finalizeTestCaseData() { - seconds = timer.getElapsedSeconds(); - - // update the non-atomic counters - numAsserts += numAssertsCurrentTest_atomic; - numAssertsFailed += numAssertsFailedCurrentTest_atomic; - numAssertsCurrentTest = numAssertsCurrentTest_atomic; - numAssertsFailedCurrentTest = numAssertsFailedCurrentTest_atomic; - - if(numAssertsFailedCurrentTest) - failure_flags |= TestCaseFailureReason::AssertFailure; - - if(Approx(currentTest->m_timeout).epsilon(DBL_EPSILON) != 0 && - Approx(seconds).epsilon(DBL_EPSILON) > currentTest->m_timeout) - failure_flags |= TestCaseFailureReason::Timeout; - - if(currentTest->m_should_fail) { - if(failure_flags) { - failure_flags |= TestCaseFailureReason::ShouldHaveFailedAndDid; - } else { - failure_flags |= TestCaseFailureReason::ShouldHaveFailedButDidnt; - } - } else if(failure_flags && currentTest->m_may_fail) { - failure_flags |= TestCaseFailureReason::CouldHaveFailedAndDid; - } else if(currentTest->m_expected_failures > 0) { - if(numAssertsFailedCurrentTest == currentTest->m_expected_failures) { - failure_flags |= TestCaseFailureReason::FailedExactlyNumTimes; - } else { - failure_flags |= TestCaseFailureReason::DidntFailExactlyNumTimes; - } - } - - bool ok_to_fail = (TestCaseFailureReason::ShouldHaveFailedAndDid & failure_flags) || - (TestCaseFailureReason::CouldHaveFailedAndDid & failure_flags) || - (TestCaseFailureReason::FailedExactlyNumTimes & failure_flags); - - // if any subcase has failed - the whole test case has failed - if(failure_flags && !ok_to_fail) - numTestCasesFailed++; - } - }; - - ContextState* g_cs = nullptr; - - // used to avoid locks for the debug output - // TODO: figure out if this is indeed necessary/correct - seems like either there still - // could be a race or that there wouldn't be a race even if using the context directly - DOCTEST_THREAD_LOCAL bool g_no_colors; - -#endif // DOCTEST_CONFIG_DISABLE -} // namespace detail - -void String::setOnHeap() { *reinterpret_cast(&buf[last]) = 128; } -void String::setLast(unsigned in) { buf[last] = char(in); } - -void String::copy(const String& other) { - if(other.isOnStack()) { - memcpy(buf, other.buf, len); - } else { - setOnHeap(); - data.size = other.data.size; - data.capacity = data.size + 1; - data.ptr = new char[data.capacity]; - memcpy(data.ptr, other.data.ptr, data.size + 1); - } -} - -String::String() { - buf[0] = '\0'; - setLast(); -} - -String::~String() { - if(!isOnStack()) - delete[] data.ptr; -} - -String::String(const char* in) - : String(in, strlen(in)) {} - -String::String(const char* in, unsigned in_size) { - if(in_size <= last) { - memcpy(buf, in, in_size + 1); - setLast(last - in_size); - } else { - setOnHeap(); - data.size = in_size; - data.capacity = data.size + 1; - data.ptr = new char[data.capacity]; - memcpy(data.ptr, in, in_size + 1); - } -} - -String::String(const String& other) { copy(other); } - -String& String::operator=(const String& other) { - if(this != &other) { - if(!isOnStack()) - delete[] data.ptr; - - copy(other); - } - - return *this; -} - -String& String::operator+=(const String& other) { - const unsigned my_old_size = size(); - const unsigned other_size = other.size(); - const unsigned total_size = my_old_size + other_size; - if(isOnStack()) { - if(total_size < len) { - // append to the current stack space - memcpy(buf + my_old_size, other.c_str(), other_size + 1); - setLast(last - total_size); - } else { - // alloc new chunk - char* temp = new char[total_size + 1]; - // copy current data to new location before writing in the union - memcpy(temp, buf, my_old_size); // skip the +1 ('\0') for speed - // update data in union - setOnHeap(); - data.size = total_size; - data.capacity = data.size + 1; - data.ptr = temp; - // transfer the rest of the data - memcpy(data.ptr + my_old_size, other.c_str(), other_size + 1); - } - } else { - if(data.capacity > total_size) { - // append to the current heap block - data.size = total_size; - memcpy(data.ptr + my_old_size, other.c_str(), other_size + 1); - } else { - // resize - data.capacity *= 2; - if(data.capacity <= total_size) - data.capacity = total_size + 1; - // alloc new chunk - char* temp = new char[data.capacity]; - // copy current data to new location before releasing it - memcpy(temp, data.ptr, my_old_size); // skip the +1 ('\0') for speed - // release old chunk - delete[] data.ptr; - // update the rest of the union members - data.size = total_size; - data.ptr = temp; - // transfer the rest of the data - memcpy(data.ptr + my_old_size, other.c_str(), other_size + 1); - } - } - - return *this; -} - -String String::operator+(const String& other) const { return String(*this) += other; } - -String::String(String&& other) { - memcpy(buf, other.buf, len); - other.buf[0] = '\0'; - other.setLast(); -} - -String& String::operator=(String&& other) { - if(this != &other) { - if(!isOnStack()) - delete[] data.ptr; - memcpy(buf, other.buf, len); - other.buf[0] = '\0'; - other.setLast(); - } - return *this; -} - -char String::operator[](unsigned i) const { - return const_cast(this)->operator[](i); // NOLINT -} - -char& String::operator[](unsigned i) { - if(isOnStack()) - return reinterpret_cast(buf)[i]; - return data.ptr[i]; -} - -DOCTEST_GCC_SUPPRESS_WARNING_WITH_PUSH("-Wmaybe-uninitialized") -unsigned String::size() const { - if(isOnStack()) - return last - (unsigned(buf[last]) & 31); // using "last" would work only if "len" is 32 - return data.size; -} -DOCTEST_GCC_SUPPRESS_WARNING_POP - -unsigned String::capacity() const { - if(isOnStack()) - return len; - return data.capacity; -} - -int String::compare(const char* other, bool no_case) const { - if(no_case) - return stricmp(c_str(), other); - return std::strcmp(c_str(), other); -} - -int String::compare(const String& other, bool no_case) const { - return compare(other.c_str(), no_case); -} - -// clang-format off -bool operator==(const String& lhs, const String& rhs) { return lhs.compare(rhs) == 0; } -bool operator!=(const String& lhs, const String& rhs) { return lhs.compare(rhs) != 0; } -bool operator< (const String& lhs, const String& rhs) { return lhs.compare(rhs) < 0; } -bool operator> (const String& lhs, const String& rhs) { return lhs.compare(rhs) > 0; } -bool operator<=(const String& lhs, const String& rhs) { return (lhs != rhs) ? lhs.compare(rhs) < 0 : true; } -bool operator>=(const String& lhs, const String& rhs) { return (lhs != rhs) ? lhs.compare(rhs) > 0 : true; } -// clang-format on - -std::ostream& operator<<(std::ostream& s, const String& in) { return s << in.c_str(); } - -namespace { - void color_to_stream(std::ostream&, Color::Enum) DOCTEST_BRANCH_ON_DISABLED({}, ;) -} // namespace - -namespace Color { - std::ostream& operator<<(std::ostream& s, Color::Enum code) { - color_to_stream(s, code); - return s; - } -} // namespace Color - -// clang-format off -const char* assertString(assertType::Enum at) { - DOCTEST_MSVC_SUPPRESS_WARNING_WITH_PUSH(4062) // enum 'x' in switch of enum 'y' is not handled - switch(at) { //!OCLINT missing default in switch statements - case assertType::DT_WARN : return "WARN"; - case assertType::DT_CHECK : return "CHECK"; - case assertType::DT_REQUIRE : return "REQUIRE"; - - case assertType::DT_WARN_FALSE : return "WARN_FALSE"; - case assertType::DT_CHECK_FALSE : return "CHECK_FALSE"; - case assertType::DT_REQUIRE_FALSE : return "REQUIRE_FALSE"; - - case assertType::DT_WARN_THROWS : return "WARN_THROWS"; - case assertType::DT_CHECK_THROWS : return "CHECK_THROWS"; - case assertType::DT_REQUIRE_THROWS : return "REQUIRE_THROWS"; - - case assertType::DT_WARN_THROWS_AS : return "WARN_THROWS_AS"; - case assertType::DT_CHECK_THROWS_AS : return "CHECK_THROWS_AS"; - case assertType::DT_REQUIRE_THROWS_AS : return "REQUIRE_THROWS_AS"; - - case assertType::DT_WARN_THROWS_WITH : return "WARN_THROWS_WITH"; - case assertType::DT_CHECK_THROWS_WITH : return "CHECK_THROWS_WITH"; - case assertType::DT_REQUIRE_THROWS_WITH : return "REQUIRE_THROWS_WITH"; - - case assertType::DT_WARN_THROWS_WITH_AS : return "WARN_THROWS_WITH_AS"; - case assertType::DT_CHECK_THROWS_WITH_AS : return "CHECK_THROWS_WITH_AS"; - case assertType::DT_REQUIRE_THROWS_WITH_AS : return "REQUIRE_THROWS_WITH_AS"; - - case assertType::DT_WARN_NOTHROW : return "WARN_NOTHROW"; - case assertType::DT_CHECK_NOTHROW : return "CHECK_NOTHROW"; - case assertType::DT_REQUIRE_NOTHROW : return "REQUIRE_NOTHROW"; - - case assertType::DT_WARN_EQ : return "WARN_EQ"; - case assertType::DT_CHECK_EQ : return "CHECK_EQ"; - case assertType::DT_REQUIRE_EQ : return "REQUIRE_EQ"; - case assertType::DT_WARN_NE : return "WARN_NE"; - case assertType::DT_CHECK_NE : return "CHECK_NE"; - case assertType::DT_REQUIRE_NE : return "REQUIRE_NE"; - case assertType::DT_WARN_GT : return "WARN_GT"; - case assertType::DT_CHECK_GT : return "CHECK_GT"; - case assertType::DT_REQUIRE_GT : return "REQUIRE_GT"; - case assertType::DT_WARN_LT : return "WARN_LT"; - case assertType::DT_CHECK_LT : return "CHECK_LT"; - case assertType::DT_REQUIRE_LT : return "REQUIRE_LT"; - case assertType::DT_WARN_GE : return "WARN_GE"; - case assertType::DT_CHECK_GE : return "CHECK_GE"; - case assertType::DT_REQUIRE_GE : return "REQUIRE_GE"; - case assertType::DT_WARN_LE : return "WARN_LE"; - case assertType::DT_CHECK_LE : return "CHECK_LE"; - case assertType::DT_REQUIRE_LE : return "REQUIRE_LE"; - - case assertType::DT_WARN_UNARY : return "WARN_UNARY"; - case assertType::DT_CHECK_UNARY : return "CHECK_UNARY"; - case assertType::DT_REQUIRE_UNARY : return "REQUIRE_UNARY"; - case assertType::DT_WARN_UNARY_FALSE : return "WARN_UNARY_FALSE"; - case assertType::DT_CHECK_UNARY_FALSE : return "CHECK_UNARY_FALSE"; - case assertType::DT_REQUIRE_UNARY_FALSE : return "REQUIRE_UNARY_FALSE"; - } - DOCTEST_MSVC_SUPPRESS_WARNING_POP - return ""; -} -// clang-format on - -const char* failureString(assertType::Enum at) { - if(at & assertType::is_warn) //!OCLINT bitwise operator in conditional - return "WARNING"; - if(at & assertType::is_check) //!OCLINT bitwise operator in conditional - return "ERROR"; - if(at & assertType::is_require) //!OCLINT bitwise operator in conditional - return "FATAL ERROR"; - return ""; -} - -DOCTEST_CLANG_SUPPRESS_WARNING_WITH_PUSH("-Wnull-dereference") -DOCTEST_GCC_SUPPRESS_WARNING_WITH_PUSH("-Wnull-dereference") -// depending on the current options this will remove the path of filenames -const char* skipPathFromFilename(const char* file) { - if(getContextOptions()->no_path_in_filenames) { - auto back = std::strrchr(file, '\\'); - auto forward = std::strrchr(file, '/'); - if(back || forward) { - if(back > forward) - forward = back; - return forward + 1; - } - } - return file; -} -DOCTEST_CLANG_SUPPRESS_WARNING_POP -DOCTEST_GCC_SUPPRESS_WARNING_POP - -bool SubcaseSignature::operator<(const SubcaseSignature& other) const { - if(m_line != other.m_line) - return m_line < other.m_line; - if(std::strcmp(m_file, other.m_file) != 0) - return std::strcmp(m_file, other.m_file) < 0; - return std::strcmp(m_name, other.m_name) < 0; -} - -IContextScope::IContextScope() = default; -IContextScope::~IContextScope() = default; - -#ifdef DOCTEST_CONFIG_TREAT_CHAR_STAR_AS_STRING -String toString(char* in) { return toString(static_cast(in)); } -String toString(const char* in) { return String("\"") + (in ? in : "{null string}") + "\""; } -#endif // DOCTEST_CONFIG_TREAT_CHAR_STAR_AS_STRING -String toString(bool in) { return in ? "true" : "false"; } -String toString(float in) { return fpToString(in, 5) + "f"; } -String toString(double in) { return fpToString(in, 10); } -String toString(double long in) { return fpToString(in, 15); } - -#define DOCTEST_TO_STRING_OVERLOAD(type, fmt) \ - String toString(type in) { \ - char buf[64]; \ - std::sprintf(buf, fmt, in); \ - return buf; \ - } - -DOCTEST_TO_STRING_OVERLOAD(char, "%d") -DOCTEST_TO_STRING_OVERLOAD(char signed, "%d") -DOCTEST_TO_STRING_OVERLOAD(char unsigned, "%u") -DOCTEST_TO_STRING_OVERLOAD(int short, "%d") -DOCTEST_TO_STRING_OVERLOAD(int short unsigned, "%u") -DOCTEST_TO_STRING_OVERLOAD(int, "%d") -DOCTEST_TO_STRING_OVERLOAD(unsigned, "%u") -DOCTEST_TO_STRING_OVERLOAD(int long, "%ld") -DOCTEST_TO_STRING_OVERLOAD(int long unsigned, "%lu") -DOCTEST_TO_STRING_OVERLOAD(int long long, "%lld") -DOCTEST_TO_STRING_OVERLOAD(int long long unsigned, "%llu") - -String toString(std::nullptr_t) { return "NULL"; } - -#if DOCTEST_MSVC >= DOCTEST_COMPILER(19, 20, 0) -// see this issue on why this is needed: https://github.com/onqtam/doctest/issues/183 -String toString(const std::string& in) { return in.c_str(); } -#endif // VS 2019 - -Approx::Approx(double value) - : m_epsilon(static_cast(std::numeric_limits::epsilon()) * 100) - , m_scale(1.0) - , m_value(value) {} - -Approx Approx::operator()(double value) const { - Approx approx(value); - approx.epsilon(m_epsilon); - approx.scale(m_scale); - return approx; -} - -Approx& Approx::epsilon(double newEpsilon) { - m_epsilon = newEpsilon; - return *this; -} -Approx& Approx::scale(double newScale) { - m_scale = newScale; - return *this; -} - -bool operator==(double lhs, const Approx& rhs) { - // Thanks to Richard Harris for his help refining this formula - return std::fabs(lhs - rhs.m_value) < - rhs.m_epsilon * (rhs.m_scale + std::max(std::fabs(lhs), std::fabs(rhs.m_value))); -} -bool operator==(const Approx& lhs, double rhs) { return operator==(rhs, lhs); } -bool operator!=(double lhs, const Approx& rhs) { return !operator==(lhs, rhs); } -bool operator!=(const Approx& lhs, double rhs) { return !operator==(rhs, lhs); } -bool operator<=(double lhs, const Approx& rhs) { return lhs < rhs.m_value || lhs == rhs; } -bool operator<=(const Approx& lhs, double rhs) { return lhs.m_value < rhs || lhs == rhs; } -bool operator>=(double lhs, const Approx& rhs) { return lhs > rhs.m_value || lhs == rhs; } -bool operator>=(const Approx& lhs, double rhs) { return lhs.m_value > rhs || lhs == rhs; } -bool operator<(double lhs, const Approx& rhs) { return lhs < rhs.m_value && lhs != rhs; } -bool operator<(const Approx& lhs, double rhs) { return lhs.m_value < rhs && lhs != rhs; } -bool operator>(double lhs, const Approx& rhs) { return lhs > rhs.m_value && lhs != rhs; } -bool operator>(const Approx& lhs, double rhs) { return lhs.m_value > rhs && lhs != rhs; } - -String toString(const Approx& in) { - return String("Approx( ") + doctest::toString(in.m_value) + " )"; -} -const ContextOptions* getContextOptions() { return DOCTEST_BRANCH_ON_DISABLED(nullptr, g_cs); } - -} // namespace doctest - -#ifdef DOCTEST_CONFIG_DISABLE -namespace doctest { -Context::Context(int, const char* const*) {} -Context::~Context() = default; -void Context::applyCommandLine(int, const char* const*) {} -void Context::addFilter(const char*, const char*) {} -void Context::clearFilters() {} -void Context::setOption(const char*, int) {} -void Context::setOption(const char*, const char*) {} -bool Context::shouldExit() { return false; } -void Context::setAsDefaultForAssertsOutOfTestCases() {} -void Context::setAssertHandler(detail::assert_handler) {} -int Context::run() { return 0; } - -IReporter::~IReporter() = default; - -int IReporter::get_num_active_contexts() { return 0; } -const IContextScope* const* IReporter::get_active_contexts() { return nullptr; } -int IReporter::get_num_stringified_contexts() { return 0; } -const String* IReporter::get_stringified_contexts() { return nullptr; } - -int registerReporter(const char*, int, IReporter*) { return 0; } - -} // namespace doctest -#else // DOCTEST_CONFIG_DISABLE - -#if !defined(DOCTEST_CONFIG_COLORS_NONE) -#if !defined(DOCTEST_CONFIG_COLORS_WINDOWS) && !defined(DOCTEST_CONFIG_COLORS_ANSI) -#ifdef DOCTEST_PLATFORM_WINDOWS -#define DOCTEST_CONFIG_COLORS_WINDOWS -#else // linux -#define DOCTEST_CONFIG_COLORS_ANSI -#endif // platform -#endif // DOCTEST_CONFIG_COLORS_WINDOWS && DOCTEST_CONFIG_COLORS_ANSI -#endif // DOCTEST_CONFIG_COLORS_NONE - -namespace doctest_detail_test_suite_ns { -// holds the current test suite -doctest::detail::TestSuite& getCurrentTestSuite() { - static doctest::detail::TestSuite data; - return data; -} -} // namespace doctest_detail_test_suite_ns - -namespace doctest { -namespace { - // the int (priority) is part of the key for automatic sorting - sadly one can register a - // reporter with a duplicate name and a different priority but hopefully that won't happen often :| - typedef std::map, reporterCreatorFunc> reporterMap; - - reporterMap& getReporters() { - static reporterMap data; - return data; - } - reporterMap& getListeners() { - static reporterMap data; - return data; - } -} // namespace -namespace detail { -#define DOCTEST_ITERATE_THROUGH_REPORTERS(function, ...) \ - for(auto& curr_rep : g_cs->reporters_currently_used) \ - curr_rep->function(__VA_ARGS__) - - bool checkIfShouldThrow(assertType::Enum at) { - if(at & assertType::is_require) //!OCLINT bitwise operator in conditional - return true; - - if((at & assertType::is_check) //!OCLINT bitwise operator in conditional - && getContextOptions()->abort_after > 0 && - (g_cs->numAssertsFailed + g_cs->numAssertsFailedCurrentTest_atomic) >= - getContextOptions()->abort_after) - return true; - - return false; - } - -#ifndef DOCTEST_CONFIG_NO_EXCEPTIONS - DOCTEST_NORETURN void throwException() { - g_cs->shouldLogCurrentException = false; - throw TestFailureException(); - } // NOLINT(cert-err60-cpp) -#else // DOCTEST_CONFIG_NO_EXCEPTIONS - void throwException() {} -#endif // DOCTEST_CONFIG_NO_EXCEPTIONS -} // namespace detail - -namespace { - using namespace detail; - // matching of a string against a wildcard mask (case sensitivity configurable) taken from - // https://www.codeproject.com/Articles/1088/Wildcard-string-compare-globbing - int wildcmp(const char* str, const char* wild, bool caseSensitive) { - const char* cp = nullptr; - const char* mp = nullptr; - - while((*str) && (*wild != '*')) { - if((caseSensitive ? (*wild != *str) : (tolower(*wild) != tolower(*str))) && - (*wild != '?')) { - return 0; - } - wild++; - str++; - } - - while(*str) { - if(*wild == '*') { - if(!*++wild) { - return 1; - } - mp = wild; - cp = str + 1; - } else if((caseSensitive ? (*wild == *str) : (tolower(*wild) == tolower(*str))) || - (*wild == '?')) { - wild++; - str++; - } else { - wild = mp; //!OCLINT parameter reassignment - str = cp++; //!OCLINT parameter reassignment - } - } - - while(*wild == '*') { - wild++; - } - return !*wild; - } - - //// C string hash function (djb2) - taken from http://www.cse.yorku.ca/~oz/hash.html - //unsigned hashStr(unsigned const char* str) { - // unsigned long hash = 5381; - // char c; - // while((c = *str++)) - // hash = ((hash << 5) + hash) + c; // hash * 33 + c - // return hash; - //} - - // checks if the name matches any of the filters (and can be configured what to do when empty) - bool matchesAny(const char* name, const std::vector& filters, bool matchEmpty, - bool caseSensitive) { - if(filters.empty() && matchEmpty) - return true; - for(auto& curr : filters) - if(wildcmp(name, curr.c_str(), caseSensitive)) - return true; - return false; - } -} // namespace -namespace detail { - - Subcase::Subcase(const char* name, const char* file, int line) - : m_signature({name, file, line}) { - ContextState* s = g_cs; - - // check subcase filters - if(s->subcasesStack.size() < size_t(s->subcase_filter_levels)) { - if(!matchesAny(m_signature.m_name, s->filters[6], true, s->case_sensitive)) - return; - if(matchesAny(m_signature.m_name, s->filters[7], false, s->case_sensitive)) - return; - } - - // if a Subcase on the same level has already been entered - if(s->subcasesStack.size() < size_t(s->subcasesCurrentMaxLevel)) { - s->should_reenter = true; - return; - } - - // push the current signature to the stack so we can check if the - // current stack + the current new subcase have been traversed - s->subcasesStack.push_back(m_signature); - if(s->subcasesPassed.count(s->subcasesStack) != 0) { - // pop - revert to previous stack since we've already passed this - s->subcasesStack.pop_back(); - return; - } - - s->subcasesCurrentMaxLevel = s->subcasesStack.size(); - m_entered = true; - - DOCTEST_ITERATE_THROUGH_REPORTERS(subcase_start, m_signature); - } - - DOCTEST_MSVC_SUPPRESS_WARNING_WITH_PUSH(4996) // std::uncaught_exception is deprecated in C++17 - DOCTEST_GCC_SUPPRESS_WARNING_WITH_PUSH("-Wdeprecated-declarations") - DOCTEST_CLANG_SUPPRESS_WARNING_WITH_PUSH("-Wdeprecated-declarations") - Subcase::~Subcase() { - if(m_entered) { - // only mark the subcase stack as passed if no subcases have been skipped - if(g_cs->should_reenter == false) - g_cs->subcasesPassed.insert(g_cs->subcasesStack); - g_cs->subcasesStack.pop_back(); - - if(std::uncaught_exception() && g_cs->shouldLogCurrentException) { - DOCTEST_ITERATE_THROUGH_REPORTERS( - test_case_exception, {"exception thrown in subcase - will translate later " - "when the whole test case has been exited (cannot " - "translate while there is an active exception)", - false}); - g_cs->shouldLogCurrentException = false; - } - DOCTEST_ITERATE_THROUGH_REPORTERS(subcase_end, DOCTEST_EMPTY); - } - } - DOCTEST_CLANG_SUPPRESS_WARNING_POP - DOCTEST_GCC_SUPPRESS_WARNING_POP - DOCTEST_MSVC_SUPPRESS_WARNING_POP - - Subcase::operator bool() const { return m_entered; } - - Result::Result(bool passed, const String& decomposition) - : m_passed(passed) - , m_decomp(decomposition) {} - - ExpressionDecomposer::ExpressionDecomposer(assertType::Enum at) - : m_at(at) {} - - TestSuite& TestSuite::operator*(const char* in) { - m_test_suite = in; - // clear state - m_description = nullptr; - m_skip = false; - m_may_fail = false; - m_should_fail = false; - m_expected_failures = 0; - m_timeout = 0; - return *this; - } - - TestCase::TestCase(funcType test, const char* file, unsigned line, const TestSuite& test_suite, - const char* type, int template_id) { - m_file = file; - m_line = line; - m_name = nullptr; // will be later overridden in operator* - m_test_suite = test_suite.m_test_suite; - m_description = test_suite.m_description; - m_skip = test_suite.m_skip; - m_may_fail = test_suite.m_may_fail; - m_should_fail = test_suite.m_should_fail; - m_expected_failures = test_suite.m_expected_failures; - m_timeout = test_suite.m_timeout; - - m_test = test; - m_type = type; - m_template_id = template_id; - } - - TestCase::TestCase(const TestCase& other) - : TestCaseData() { - *this = other; - } - - DOCTEST_MSVC_SUPPRESS_WARNING_WITH_PUSH(26434) // hides a non-virtual function - DOCTEST_MSVC_SUPPRESS_WARNING(26437) // Do not slice - TestCase& TestCase::operator=(const TestCase& other) { - static_cast(*this) = static_cast(other); - - m_test = other.m_test; - m_type = other.m_type; - m_template_id = other.m_template_id; - m_full_name = other.m_full_name; - - if(m_template_id != -1) - m_name = m_full_name.c_str(); - return *this; - } - DOCTEST_MSVC_SUPPRESS_WARNING_POP - - TestCase& TestCase::operator*(const char* in) { - m_name = in; - // make a new name with an appended type for templated test case - if(m_template_id != -1) { - m_full_name = String(m_name) + m_type; - // redirect the name to point to the newly constructed full name - m_name = m_full_name.c_str(); - } - return *this; - } - - bool TestCase::operator<(const TestCase& other) const { - if(m_line != other.m_line) - return m_line < other.m_line; - const int file_cmp = std::strcmp(m_file, other.m_file); - if(file_cmp != 0) - return file_cmp < 0; - return m_template_id < other.m_template_id; - } -} // namespace detail -namespace { - using namespace detail; - // for sorting tests by file/line - bool fileOrderComparator(const TestCase* lhs, const TestCase* rhs) { -#if DOCTEST_MSVC - // this is needed because MSVC gives different case for drive letters - // for __FILE__ when evaluated in a header and a source file - const int res = stricmp(lhs->m_file, rhs->m_file); -#else // MSVC - const int res = std::strcmp(lhs->m_file, rhs->m_file); -#endif // MSVC - if(res != 0) - return res < 0; - if(lhs->m_line != rhs->m_line) - return lhs->m_line < rhs->m_line; - return lhs->m_template_id < rhs->m_template_id; - } - - // for sorting tests by suite/file/line - bool suiteOrderComparator(const TestCase* lhs, const TestCase* rhs) { - const int res = std::strcmp(lhs->m_test_suite, rhs->m_test_suite); - if(res != 0) - return res < 0; - return fileOrderComparator(lhs, rhs); - } - - // for sorting tests by name/suite/file/line - bool nameOrderComparator(const TestCase* lhs, const TestCase* rhs) { - const int res = std::strcmp(lhs->m_name, rhs->m_name); - if(res != 0) - return res < 0; - return suiteOrderComparator(lhs, rhs); - } - - // all the registered tests - std::set& getRegisteredTests() { - static std::set data; - return data; - } - -#ifdef DOCTEST_CONFIG_COLORS_WINDOWS - HANDLE g_stdoutHandle; - WORD g_origFgAttrs; - WORD g_origBgAttrs; - bool g_attrsInitted = false; - - int colors_init() { - if(!g_attrsInitted) { - g_stdoutHandle = GetStdHandle(STD_OUTPUT_HANDLE); - g_attrsInitted = true; - CONSOLE_SCREEN_BUFFER_INFO csbiInfo; - GetConsoleScreenBufferInfo(g_stdoutHandle, &csbiInfo); - g_origFgAttrs = csbiInfo.wAttributes & ~(BACKGROUND_GREEN | BACKGROUND_RED | - BACKGROUND_BLUE | BACKGROUND_INTENSITY); - g_origBgAttrs = csbiInfo.wAttributes & ~(FOREGROUND_GREEN | FOREGROUND_RED | - FOREGROUND_BLUE | FOREGROUND_INTENSITY); - } - return 0; - } - - int dumy_init_console_colors = colors_init(); -#endif // DOCTEST_CONFIG_COLORS_WINDOWS - - DOCTEST_CLANG_SUPPRESS_WARNING_WITH_PUSH("-Wdeprecated-declarations") - void color_to_stream(std::ostream& s, Color::Enum code) { - ((void)s); // for DOCTEST_CONFIG_COLORS_NONE or DOCTEST_CONFIG_COLORS_WINDOWS - ((void)code); // for DOCTEST_CONFIG_COLORS_NONE -#ifdef DOCTEST_CONFIG_COLORS_ANSI - if(g_no_colors || - (isatty(STDOUT_FILENO) == false && getContextOptions()->force_colors == false)) - return; - - auto col = ""; - // clang-format off - switch(code) { //!OCLINT missing break in switch statement / unnecessary default statement in covered switch statement - case Color::Red: col = "[0;31m"; break; - case Color::Green: col = "[0;32m"; break; - case Color::Blue: col = "[0;34m"; break; - case Color::Cyan: col = "[0;36m"; break; - case Color::Yellow: col = "[0;33m"; break; - case Color::Grey: col = "[1;30m"; break; - case Color::LightGrey: col = "[0;37m"; break; - case Color::BrightRed: col = "[1;31m"; break; - case Color::BrightGreen: col = "[1;32m"; break; - case Color::BrightWhite: col = "[1;37m"; break; - case Color::Bright: // invalid - case Color::None: - case Color::White: - default: col = "[0m"; - } - // clang-format on - s << "\033" << col; -#endif // DOCTEST_CONFIG_COLORS_ANSI - -#ifdef DOCTEST_CONFIG_COLORS_WINDOWS - if(g_no_colors || - (isatty(fileno(stdout)) == false && getContextOptions()->force_colors == false)) - return; - -#define DOCTEST_SET_ATTR(x) SetConsoleTextAttribute(g_stdoutHandle, x | g_origBgAttrs) - - // clang-format off - switch (code) { - case Color::White: DOCTEST_SET_ATTR(FOREGROUND_GREEN | FOREGROUND_RED | FOREGROUND_BLUE); break; - case Color::Red: DOCTEST_SET_ATTR(FOREGROUND_RED); break; - case Color::Green: DOCTEST_SET_ATTR(FOREGROUND_GREEN); break; - case Color::Blue: DOCTEST_SET_ATTR(FOREGROUND_BLUE); break; - case Color::Cyan: DOCTEST_SET_ATTR(FOREGROUND_BLUE | FOREGROUND_GREEN); break; - case Color::Yellow: DOCTEST_SET_ATTR(FOREGROUND_RED | FOREGROUND_GREEN); break; - case Color::Grey: DOCTEST_SET_ATTR(0); break; - case Color::LightGrey: DOCTEST_SET_ATTR(FOREGROUND_INTENSITY); break; - case Color::BrightRed: DOCTEST_SET_ATTR(FOREGROUND_INTENSITY | FOREGROUND_RED); break; - case Color::BrightGreen: DOCTEST_SET_ATTR(FOREGROUND_INTENSITY | FOREGROUND_GREEN); break; - case Color::BrightWhite: DOCTEST_SET_ATTR(FOREGROUND_INTENSITY | FOREGROUND_GREEN | FOREGROUND_RED | FOREGROUND_BLUE); break; - case Color::None: - case Color::Bright: // invalid - default: DOCTEST_SET_ATTR(g_origFgAttrs); - } - // clang-format on -#endif // DOCTEST_CONFIG_COLORS_WINDOWS - } - DOCTEST_CLANG_SUPPRESS_WARNING_POP - - std::vector& getExceptionTranslators() { - static std::vector data; - return data; - } - - String translateActiveException() { -#ifndef DOCTEST_CONFIG_NO_EXCEPTIONS - String res; - auto& translators = getExceptionTranslators(); - for(auto& curr : translators) - if(curr->translate(res)) - return res; - // clang-format off - DOCTEST_GCC_SUPPRESS_WARNING_WITH_PUSH("-Wcatch-value") - try { - throw; - } catch(std::exception& ex) { - return ex.what(); - } catch(std::string& msg) { - return msg.c_str(); - } catch(const char* msg) { - return msg; - } catch(...) { - return "unknown exception"; - } - DOCTEST_GCC_SUPPRESS_WARNING_POP -// clang-format on -#else // DOCTEST_CONFIG_NO_EXCEPTIONS - return ""; -#endif // DOCTEST_CONFIG_NO_EXCEPTIONS - } -} // namespace - -namespace detail { - // used by the macros for registering tests - int regTest(const TestCase& tc) { - getRegisteredTests().insert(tc); - return 0; - } - - // sets the current test suite - int setTestSuite(const TestSuite& ts) { - doctest_detail_test_suite_ns::getCurrentTestSuite() = ts; - return 0; - } - -#ifdef DOCTEST_IS_DEBUGGER_ACTIVE - bool isDebuggerActive() { return DOCTEST_IS_DEBUGGER_ACTIVE(); } -#else // DOCTEST_IS_DEBUGGER_ACTIVE -#ifdef DOCTEST_PLATFORM_MAC - // The following function is taken directly from the following technical note: - // http://developer.apple.com/library/mac/#qa/qa2004/qa1361.html - // Returns true if the current process is being debugged (either - // running under the debugger or has a debugger attached post facto). - bool isDebuggerActive() { - int mib[4]; - kinfo_proc info; - size_t size; - // Initialize the flags so that, if sysctl fails for some bizarre - // reason, we get a predictable result. - info.kp_proc.p_flag = 0; - // Initialize mib, which tells sysctl the info we want, in this case - // we're looking for information about a specific process ID. - mib[0] = CTL_KERN; - mib[1] = KERN_PROC; - mib[2] = KERN_PROC_PID; - mib[3] = getpid(); - // Call sysctl. - size = sizeof(info); - if(sysctl(mib, DOCTEST_COUNTOF(mib), &info, &size, 0, 0) != 0) { - std::cerr << "\nCall to sysctl failed - unable to determine if debugger is active **\n"; - return false; - } - // We're being debugged if the P_TRACED flag is set. - return ((info.kp_proc.p_flag & P_TRACED) != 0); - } -#elif DOCTEST_MSVC || defined(__MINGW32__) - bool isDebuggerActive() { return ::IsDebuggerPresent() != 0; } -#else - bool isDebuggerActive() { return false; } -#endif // Platform -#endif // DOCTEST_IS_DEBUGGER_ACTIVE - - void registerExceptionTranslatorImpl(const IExceptionTranslator* et) { - if(std::find(getExceptionTranslators().begin(), getExceptionTranslators().end(), et) == - getExceptionTranslators().end()) - getExceptionTranslators().push_back(et); - } - -#ifdef DOCTEST_CONFIG_TREAT_CHAR_STAR_AS_STRING - void toStream(std::ostream* s, char* in) { *s << in; } - void toStream(std::ostream* s, const char* in) { *s << in; } -#endif // DOCTEST_CONFIG_TREAT_CHAR_STAR_AS_STRING - void toStream(std::ostream* s, bool in) { *s << std::boolalpha << in << std::noboolalpha; } - void toStream(std::ostream* s, float in) { *s << in; } - void toStream(std::ostream* s, double in) { *s << in; } - void toStream(std::ostream* s, double long in) { *s << in; } - - void toStream(std::ostream* s, char in) { *s << in; } - void toStream(std::ostream* s, char signed in) { *s << in; } - void toStream(std::ostream* s, char unsigned in) { *s << in; } - void toStream(std::ostream* s, int short in) { *s << in; } - void toStream(std::ostream* s, int short unsigned in) { *s << in; } - void toStream(std::ostream* s, int in) { *s << in; } - void toStream(std::ostream* s, int unsigned in) { *s << in; } - void toStream(std::ostream* s, int long in) { *s << in; } - void toStream(std::ostream* s, int long unsigned in) { *s << in; } - void toStream(std::ostream* s, int long long in) { *s << in; } - void toStream(std::ostream* s, int long long unsigned in) { *s << in; } - - DOCTEST_THREAD_LOCAL std::vector g_infoContexts; // for logging with INFO() - - ContextScopeBase::ContextScopeBase() { - g_infoContexts.push_back(this); - } - - DOCTEST_MSVC_SUPPRESS_WARNING_WITH_PUSH(4996) // std::uncaught_exception is deprecated in C++17 - DOCTEST_GCC_SUPPRESS_WARNING_WITH_PUSH("-Wdeprecated-declarations") - DOCTEST_CLANG_SUPPRESS_WARNING_WITH_PUSH("-Wdeprecated-declarations") - // destroy cannot be inlined into the destructor because that would mean calling stringify after - // ContextScope has been destroyed (base class destructors run after derived class destructors). - // Instead, ContextScope calls this method directly from its destructor. - void ContextScopeBase::destroy() { - if(std::uncaught_exception()) { - std::ostringstream s; - this->stringify(&s); - g_cs->stringifiedContexts.push_back(s.str().c_str()); - } - g_infoContexts.pop_back(); - } - DOCTEST_CLANG_SUPPRESS_WARNING_POP - DOCTEST_GCC_SUPPRESS_WARNING_POP - DOCTEST_MSVC_SUPPRESS_WARNING_POP - -} // namespace detail -namespace { - using namespace detail; - - std::ostream& file_line_to_stream(std::ostream& s, const char* file, int line, - const char* tail = "") { - const auto opt = getContextOptions(); - s << Color::LightGrey << skipPathFromFilename(file) << (opt->gnu_file_line ? ":" : "(") - << (opt->no_line_numbers ? 0 : line) // 0 or the real num depending on the option - << (opt->gnu_file_line ? ":" : "):") << tail; - return s; - } - -#if !defined(DOCTEST_CONFIG_POSIX_SIGNALS) && !defined(DOCTEST_CONFIG_WINDOWS_SEH) - struct FatalConditionHandler - { - void reset() {} - }; -#else // DOCTEST_CONFIG_POSIX_SIGNALS || DOCTEST_CONFIG_WINDOWS_SEH - - void reportFatal(const std::string&); - -#ifdef DOCTEST_PLATFORM_WINDOWS - - struct SignalDefs - { - DWORD id; - const char* name; - }; - // There is no 1-1 mapping between signals and windows exceptions. - // Windows can easily distinguish between SO and SigSegV, - // but SigInt, SigTerm, etc are handled differently. - SignalDefs signalDefs[] = { - {EXCEPTION_ILLEGAL_INSTRUCTION, "SIGILL - Illegal instruction signal"}, - {EXCEPTION_STACK_OVERFLOW, "SIGSEGV - Stack overflow"}, - {EXCEPTION_ACCESS_VIOLATION, "SIGSEGV - Segmentation violation signal"}, - {EXCEPTION_INT_DIVIDE_BY_ZERO, "Divide by zero error"}, - }; - - struct FatalConditionHandler - { - static LONG CALLBACK handleVectoredException(PEXCEPTION_POINTERS ExceptionInfo) { - for(size_t i = 0; i < DOCTEST_COUNTOF(signalDefs); ++i) { - if(ExceptionInfo->ExceptionRecord->ExceptionCode == signalDefs[i].id) { - reportFatal(signalDefs[i].name); - } - } - // If its not an exception we care about, pass it along. - // This stops us from eating debugger breaks etc. - return EXCEPTION_CONTINUE_SEARCH; - } - - FatalConditionHandler() { - isSet = true; - // 32k seems enough for doctest to handle stack overflow, - // but the value was found experimentally, so there is no strong guarantee - guaranteeSize = 32 * 1024; - exceptionHandlerHandle = nullptr; - // Register as first handler in current chain - exceptionHandlerHandle = AddVectoredExceptionHandler(1, handleVectoredException); - // Pass in guarantee size to be filled - SetThreadStackGuarantee(&guaranteeSize); - } - - static void reset() { - if(isSet) { - // Unregister handler and restore the old guarantee - RemoveVectoredExceptionHandler(exceptionHandlerHandle); - SetThreadStackGuarantee(&guaranteeSize); - exceptionHandlerHandle = nullptr; - isSet = false; - } - } - - ~FatalConditionHandler() { reset(); } - - private: - static bool isSet; - static ULONG guaranteeSize; - static PVOID exceptionHandlerHandle; - }; - - bool FatalConditionHandler::isSet = false; - ULONG FatalConditionHandler::guaranteeSize = 0; - PVOID FatalConditionHandler::exceptionHandlerHandle = nullptr; - -#else // DOCTEST_PLATFORM_WINDOWS - - struct SignalDefs - { - int id; - const char* name; - }; - SignalDefs signalDefs[] = {{SIGINT, "SIGINT - Terminal interrupt signal"}, - {SIGILL, "SIGILL - Illegal instruction signal"}, - {SIGFPE, "SIGFPE - Floating point error signal"}, - {SIGSEGV, "SIGSEGV - Segmentation violation signal"}, - {SIGTERM, "SIGTERM - Termination request signal"}, - {SIGABRT, "SIGABRT - Abort (abnormal termination) signal"}}; - - struct FatalConditionHandler - { - static bool isSet; - static struct sigaction oldSigActions[DOCTEST_COUNTOF(signalDefs)]; - static stack_t oldSigStack; - static char altStackMem[4 * SIGSTKSZ]; - - static void handleSignal(int sig) { - const char* name = ""; - for(std::size_t i = 0; i < DOCTEST_COUNTOF(signalDefs); ++i) { - SignalDefs& def = signalDefs[i]; - if(sig == def.id) { - name = def.name; - break; - } - } - reset(); - reportFatal(name); - raise(sig); - } - - FatalConditionHandler() { - isSet = true; - stack_t sigStack; - sigStack.ss_sp = altStackMem; - sigStack.ss_size = sizeof(altStackMem); - sigStack.ss_flags = 0; - sigaltstack(&sigStack, &oldSigStack); - struct sigaction sa = {}; - sa.sa_handler = handleSignal; // NOLINT - sa.sa_flags = SA_ONSTACK; - for(std::size_t i = 0; i < DOCTEST_COUNTOF(signalDefs); ++i) { - sigaction(signalDefs[i].id, &sa, &oldSigActions[i]); - } - } - - ~FatalConditionHandler() { reset(); } - static void reset() { - if(isSet) { - // Set signals back to previous values -- hopefully nobody overwrote them in the meantime - for(std::size_t i = 0; i < DOCTEST_COUNTOF(signalDefs); ++i) { - sigaction(signalDefs[i].id, &oldSigActions[i], nullptr); - } - // Return the old stack - sigaltstack(&oldSigStack, nullptr); - isSet = false; - } - } - }; - - bool FatalConditionHandler::isSet = false; - struct sigaction FatalConditionHandler::oldSigActions[DOCTEST_COUNTOF(signalDefs)] = {}; - stack_t FatalConditionHandler::oldSigStack = {}; - char FatalConditionHandler::altStackMem[] = {}; - -#endif // DOCTEST_PLATFORM_WINDOWS -#endif // DOCTEST_CONFIG_POSIX_SIGNALS || DOCTEST_CONFIG_WINDOWS_SEH - -} // namespace - -namespace { - using namespace detail; - -#ifdef DOCTEST_PLATFORM_WINDOWS -#define DOCTEST_OUTPUT_DEBUG_STRING(text) ::OutputDebugStringA(text) -#else - // TODO: integration with XCode and other IDEs -#define DOCTEST_OUTPUT_DEBUG_STRING(text) // NOLINT(clang-diagnostic-unused-macros) -#endif // Platform - - void addAssert(assertType::Enum at) { - if((at & assertType::is_warn) == 0) //!OCLINT bitwise operator in conditional - g_cs->numAssertsCurrentTest_atomic++; - } - - void addFailedAssert(assertType::Enum at) { - if((at & assertType::is_warn) == 0) //!OCLINT bitwise operator in conditional - g_cs->numAssertsFailedCurrentTest_atomic++; - } - -#if defined(DOCTEST_CONFIG_POSIX_SIGNALS) || defined(DOCTEST_CONFIG_WINDOWS_SEH) - void reportFatal(const std::string& message) { - g_cs->failure_flags |= TestCaseFailureReason::Crash; - - DOCTEST_ITERATE_THROUGH_REPORTERS(test_case_exception, {message.c_str(), true}); - - while(g_cs->subcasesStack.size()) { - g_cs->subcasesStack.pop_back(); - DOCTEST_ITERATE_THROUGH_REPORTERS(subcase_end, DOCTEST_EMPTY); - } - - g_cs->finalizeTestCaseData(); - - DOCTEST_ITERATE_THROUGH_REPORTERS(test_case_end, *g_cs); - - DOCTEST_ITERATE_THROUGH_REPORTERS(test_run_end, *g_cs); - } -#endif // DOCTEST_CONFIG_POSIX_SIGNALS || DOCTEST_CONFIG_WINDOWS_SEH -} // namespace -namespace detail { - - ResultBuilder::ResultBuilder(assertType::Enum at, const char* file, int line, const char* expr, - const char* exception_type, const char* exception_string) { - m_test_case = g_cs->currentTest; - m_at = at; - m_file = file; - m_line = line; - m_expr = expr; - m_failed = true; - m_threw = false; - m_threw_as = false; - m_exception_type = exception_type; - m_exception_string = exception_string; -#if DOCTEST_MSVC - if(m_expr[0] == ' ') // this happens when variadic macros are disabled under MSVC - ++m_expr; -#endif // MSVC - } - - void ResultBuilder::setResult(const Result& res) { - m_decomp = res.m_decomp; - m_failed = !res.m_passed; - } - - void ResultBuilder::translateException() { - m_threw = true; - m_exception = translateActiveException(); - } - - bool ResultBuilder::log() { - if(m_at & assertType::is_throws) { //!OCLINT bitwise operator in conditional - m_failed = !m_threw; - } else if((m_at & assertType::is_throws_as) && (m_at & assertType::is_throws_with)) { //!OCLINT - m_failed = !m_threw_as || (m_exception != m_exception_string); - } else if(m_at & assertType::is_throws_as) { //!OCLINT bitwise operator in conditional - m_failed = !m_threw_as; - } else if(m_at & assertType::is_throws_with) { //!OCLINT bitwise operator in conditional - m_failed = m_exception != m_exception_string; - } else if(m_at & assertType::is_nothrow) { //!OCLINT bitwise operator in conditional - m_failed = m_threw; - } - - if(m_exception.size()) - m_exception = String("\"") + m_exception + "\""; - - if(is_running_in_test) { - addAssert(m_at); - DOCTEST_ITERATE_THROUGH_REPORTERS(log_assert, *this); - - if(m_failed) - addFailedAssert(m_at); - } else if(m_failed) { - failed_out_of_a_testing_context(*this); - } - - return m_failed && isDebuggerActive() && - !getContextOptions()->no_breaks; // break into debugger - } - - void ResultBuilder::react() const { - if(m_failed && checkIfShouldThrow(m_at)) - throwException(); - } - - void failed_out_of_a_testing_context(const AssertData& ad) { - if(g_cs->ah) - g_cs->ah(ad); - else - std::abort(); - } - - void decomp_assert(assertType::Enum at, const char* file, int line, const char* expr, - Result result) { - bool failed = !result.m_passed; - - // ################################################################################### - // IF THE DEBUGGER BREAKS HERE - GO 1 LEVEL UP IN THE CALLSTACK FOR THE FAILING ASSERT - // THIS IS THE EFFECT OF HAVING 'DOCTEST_CONFIG_SUPER_FAST_ASSERTS' DEFINED - // ################################################################################### - DOCTEST_ASSERT_OUT_OF_TESTS(result.m_decomp); - DOCTEST_ASSERT_IN_TESTS(result.m_decomp); - } - - MessageBuilder::MessageBuilder(const char* file, int line, assertType::Enum severity) { - m_stream = getTlsOss(); - m_file = file; - m_line = line; - m_severity = severity; - } - - IExceptionTranslator::IExceptionTranslator() = default; - IExceptionTranslator::~IExceptionTranslator() = default; - - bool MessageBuilder::log() { - m_string = getTlsOssResult(); - DOCTEST_ITERATE_THROUGH_REPORTERS(log_message, *this); - - const bool isWarn = m_severity & assertType::is_warn; - - // warn is just a message in this context so we don't treat it as an assert - if(!isWarn) { - addAssert(m_severity); - addFailedAssert(m_severity); - } - - return isDebuggerActive() && !getContextOptions()->no_breaks && !isWarn; // break - } - - void MessageBuilder::react() { - if(m_severity & assertType::is_require) //!OCLINT bitwise operator in conditional - throwException(); - } - - MessageBuilder::~MessageBuilder() = default; -} // namespace detail -namespace { - using namespace detail; - - template - DOCTEST_NORETURN void throw_exception(Ex const& e) { -#ifndef DOCTEST_CONFIG_NO_EXCEPTIONS - throw e; -#else // DOCTEST_CONFIG_NO_EXCEPTIONS - std::cerr << "doctest will terminate because it needed to throw an exception.\n" - << "The message was: " << e.what() << '\n'; - std::terminate(); -#endif // DOCTEST_CONFIG_NO_EXCEPTIONS - } - -#define DOCTEST_INTERNAL_ERROR(msg) \ - throw_exception(std::logic_error( \ - __FILE__ ":" DOCTEST_TOSTR(__LINE__) ": Internal doctest error: " msg)) - - // clang-format off - -// ================================================================================================= -// The following code has been taken verbatim from Catch2/include/internal/catch_xmlwriter.h/cpp -// This is done so cherry-picking bug fixes is trivial - even the style/formatting is untouched. -// ================================================================================================= - - class XmlEncode { - public: - enum ForWhat { ForTextNodes, ForAttributes }; - - XmlEncode( std::string const& str, ForWhat forWhat = ForTextNodes ); - - void encodeTo( std::ostream& os ) const; - - friend std::ostream& operator << ( std::ostream& os, XmlEncode const& xmlEncode ); - - private: - std::string m_str; - ForWhat m_forWhat; - }; - - class XmlWriter { - public: - - class ScopedElement { - public: - ScopedElement( XmlWriter* writer ); - - ScopedElement( ScopedElement&& other ) DOCTEST_NOEXCEPT; - ScopedElement& operator=( ScopedElement&& other ) DOCTEST_NOEXCEPT; - - ~ScopedElement(); - - ScopedElement& writeText( std::string const& text, bool indent = true ); - - template - ScopedElement& writeAttribute( std::string const& name, T const& attribute ) { - m_writer->writeAttribute( name, attribute ); - return *this; - } - - private: - mutable XmlWriter* m_writer = nullptr; - }; - - XmlWriter( std::ostream& os = std::cout ); - ~XmlWriter(); - - XmlWriter( XmlWriter const& ) = delete; - XmlWriter& operator=( XmlWriter const& ) = delete; - - XmlWriter& startElement( std::string const& name ); - - ScopedElement scopedElement( std::string const& name ); - - XmlWriter& endElement(); - - XmlWriter& writeAttribute( std::string const& name, std::string const& attribute ); - - XmlWriter& writeAttribute( std::string const& name, const char* attribute ); - - XmlWriter& writeAttribute( std::string const& name, bool attribute ); - - template - XmlWriter& writeAttribute( std::string const& name, T const& attribute ) { - std::stringstream rss; - rss << attribute; - return writeAttribute( name, rss.str() ); - } - - XmlWriter& writeText( std::string const& text, bool indent = true ); - - //XmlWriter& writeComment( std::string const& text ); - - //void writeStylesheetRef( std::string const& url ); - - //XmlWriter& writeBlankLine(); - - void ensureTagClosed(); - - private: - - void writeDeclaration(); - - void newlineIfNecessary(); - - bool m_tagIsOpen = false; - bool m_needsNewline = false; - std::vector m_tags; - std::string m_indent; - std::ostream& m_os; - }; - -// ================================================================================================= -// The following code has been taken verbatim from Catch2/include/internal/catch_xmlwriter.h/cpp -// This is done so cherry-picking bug fixes is trivial - even the style/formatting is untouched. -// ================================================================================================= - -using uchar = unsigned char; - -namespace { - - size_t trailingBytes(unsigned char c) { - if ((c & 0xE0) == 0xC0) { - return 2; - } - if ((c & 0xF0) == 0xE0) { - return 3; - } - if ((c & 0xF8) == 0xF0) { - return 4; - } - DOCTEST_INTERNAL_ERROR("Invalid multibyte utf-8 start byte encountered"); - } - - uint32_t headerValue(unsigned char c) { - if ((c & 0xE0) == 0xC0) { - return c & 0x1F; - } - if ((c & 0xF0) == 0xE0) { - return c & 0x0F; - } - if ((c & 0xF8) == 0xF0) { - return c & 0x07; - } - DOCTEST_INTERNAL_ERROR("Invalid multibyte utf-8 start byte encountered"); - } - - void hexEscapeChar(std::ostream& os, unsigned char c) { - std::ios_base::fmtflags f(os.flags()); - os << "\\x" - << std::uppercase << std::hex << std::setfill('0') << std::setw(2) - << static_cast(c); - os.flags(f); - } - -} // anonymous namespace - - XmlEncode::XmlEncode( std::string const& str, ForWhat forWhat ) - : m_str( str ), - m_forWhat( forWhat ) - {} - - void XmlEncode::encodeTo( std::ostream& os ) const { - // Apostrophe escaping not necessary if we always use " to write attributes - // (see: http://www.w3.org/TR/xml/#syntax) - - for( std::size_t idx = 0; idx < m_str.size(); ++ idx ) { - uchar c = m_str[idx]; - switch (c) { - case '<': os << "<"; break; - case '&': os << "&"; break; - - case '>': - // See: http://www.w3.org/TR/xml/#syntax - if (idx > 2 && m_str[idx - 1] == ']' && m_str[idx - 2] == ']') - os << ">"; - else - os << c; - break; - - case '\"': - if (m_forWhat == ForAttributes) - os << """; - else - os << c; - break; - - default: - // Check for control characters and invalid utf-8 - - // Escape control characters in standard ascii - // see http://stackoverflow.com/questions/404107/why-are-control-characters-illegal-in-xml-1-0 - if (c < 0x09 || (c > 0x0D && c < 0x20) || c == 0x7F) { - hexEscapeChar(os, c); - break; - } - - // Plain ASCII: Write it to stream - if (c < 0x7F) { - os << c; - break; - } - - // UTF-8 territory - // Check if the encoding is valid and if it is not, hex escape bytes. - // Important: We do not check the exact decoded values for validity, only the encoding format - // First check that this bytes is a valid lead byte: - // This means that it is not encoded as 1111 1XXX - // Or as 10XX XXXX - if (c < 0xC0 || - c >= 0xF8) { - hexEscapeChar(os, c); - break; - } - - auto encBytes = trailingBytes(c); - // Are there enough bytes left to avoid accessing out-of-bounds memory? - if (idx + encBytes - 1 >= m_str.size()) { - hexEscapeChar(os, c); - break; - } - // The header is valid, check data - // The next encBytes bytes must together be a valid utf-8 - // This means: bitpattern 10XX XXXX and the extracted value is sane (ish) - bool valid = true; - uint32_t value = headerValue(c); - for (std::size_t n = 1; n < encBytes; ++n) { - uchar nc = m_str[idx + n]; - valid &= ((nc & 0xC0) == 0x80); - value = (value << 6) | (nc & 0x3F); - } - - if ( - // Wrong bit pattern of following bytes - (!valid) || - // Overlong encodings - (value < 0x80) || - ( value < 0x800 && encBytes > 2) || // removed "0x80 <= value &&" because redundant - (0x800 < value && value < 0x10000 && encBytes > 3) || - // Encoded value out of range - (value >= 0x110000) - ) { - hexEscapeChar(os, c); - break; - } - - // If we got here, this is in fact a valid(ish) utf-8 sequence - for (std::size_t n = 0; n < encBytes; ++n) { - os << m_str[idx + n]; - } - idx += encBytes - 1; - break; - } - } - } - - std::ostream& operator << ( std::ostream& os, XmlEncode const& xmlEncode ) { - xmlEncode.encodeTo( os ); - return os; - } - - XmlWriter::ScopedElement::ScopedElement( XmlWriter* writer ) - : m_writer( writer ) - {} - - XmlWriter::ScopedElement::ScopedElement( ScopedElement&& other ) DOCTEST_NOEXCEPT - : m_writer( other.m_writer ){ - other.m_writer = nullptr; - } - XmlWriter::ScopedElement& XmlWriter::ScopedElement::operator=( ScopedElement&& other ) DOCTEST_NOEXCEPT { - if ( m_writer ) { - m_writer->endElement(); - } - m_writer = other.m_writer; - other.m_writer = nullptr; - return *this; - } - - - XmlWriter::ScopedElement::~ScopedElement() { - if( m_writer ) - m_writer->endElement(); - } - - XmlWriter::ScopedElement& XmlWriter::ScopedElement::writeText( std::string const& text, bool indent ) { - m_writer->writeText( text, indent ); - return *this; - } - - XmlWriter::XmlWriter( std::ostream& os ) : m_os( os ) - { - writeDeclaration(); - } - - XmlWriter::~XmlWriter() { - while( !m_tags.empty() ) - endElement(); - } - - XmlWriter& XmlWriter::startElement( std::string const& name ) { - ensureTagClosed(); - newlineIfNecessary(); - m_os << m_indent << '<' << name; - m_tags.push_back( name ); - m_indent += " "; - m_tagIsOpen = true; - return *this; - } - - XmlWriter::ScopedElement XmlWriter::scopedElement( std::string const& name ) { - ScopedElement scoped( this ); - startElement( name ); - return scoped; - } - - XmlWriter& XmlWriter::endElement() { - newlineIfNecessary(); - m_indent = m_indent.substr( 0, m_indent.size()-2 ); - if( m_tagIsOpen ) { - m_os << "/>"; - m_tagIsOpen = false; - } - else { - m_os << m_indent << ""; - } - m_os << std::endl; - m_tags.pop_back(); - return *this; - } - - XmlWriter& XmlWriter::writeAttribute( std::string const& name, std::string const& attribute ) { - if( !name.empty() && !attribute.empty() ) - m_os << ' ' << name << "=\"" << XmlEncode( attribute, XmlEncode::ForAttributes ) << '"'; - return *this; - } - - XmlWriter& XmlWriter::writeAttribute( std::string const& name, const char* attribute ) { - if( !name.empty() && attribute && attribute[0] != '\0' ) - m_os << ' ' << name << "=\"" << XmlEncode( attribute, XmlEncode::ForAttributes ) << '"'; - return *this; - } - - XmlWriter& XmlWriter::writeAttribute( std::string const& name, bool attribute ) { - m_os << ' ' << name << "=\"" << ( attribute ? "true" : "false" ) << '"'; - return *this; - } - - XmlWriter& XmlWriter::writeText( std::string const& text, bool indent ) { - if( !text.empty() ){ - bool tagWasOpen = m_tagIsOpen; - ensureTagClosed(); - if( tagWasOpen && indent ) - m_os << m_indent; - m_os << XmlEncode( text ); - m_needsNewline = true; - } - return *this; - } - - //XmlWriter& XmlWriter::writeComment( std::string const& text ) { - // ensureTagClosed(); - // m_os << m_indent << ""; - // m_needsNewline = true; - // return *this; - //} - - //void XmlWriter::writeStylesheetRef( std::string const& url ) { - // m_os << "\n"; - //} - - //XmlWriter& XmlWriter::writeBlankLine() { - // ensureTagClosed(); - // m_os << '\n'; - // return *this; - //} - - void XmlWriter::ensureTagClosed() { - if( m_tagIsOpen ) { - m_os << ">" << std::endl; - m_tagIsOpen = false; - } - } - - void XmlWriter::writeDeclaration() { - m_os << "\n"; - } - - void XmlWriter::newlineIfNecessary() { - if( m_needsNewline ) { - m_os << std::endl; - m_needsNewline = false; - } - } - -// ================================================================================================= -// End of copy-pasted code from Catch -// ================================================================================================= - - // clang-format on - - struct XmlReporter : public IReporter - { - XmlWriter xml; - std::mutex mutex; - - // caching pointers/references to objects of these types - safe to do - const ContextOptions& opt; - const TestCaseData* tc = nullptr; - - XmlReporter(const ContextOptions& co) - : xml(*co.cout) - , opt(co) {} - - void log_contexts() { - int num_contexts = get_num_active_contexts(); - if(num_contexts) { - auto contexts = get_active_contexts(); - std::stringstream ss; - for(int i = 0; i < num_contexts; ++i) { - contexts[i]->stringify(&ss); - xml.scopedElement("Info").writeText(ss.str()); - ss.str(""); - } - } - } - - unsigned line(unsigned l) const { return opt.no_line_numbers ? 0 : l; } - - void test_case_start_impl(const TestCaseData& in) { - bool open_ts_tag = false; - if(tc != nullptr) { // we have already opened a test suite - if(strcmp(tc->m_test_suite, in.m_test_suite) != 0) { - xml.endElement(); - open_ts_tag = true; - } - } - else { - open_ts_tag = true; // first test case ==> first test suite - } - - if(open_ts_tag) { - xml.startElement("TestSuite"); - xml.writeAttribute("name", in.m_test_suite); - } - - tc = ∈ - xml.startElement("TestCase") - .writeAttribute("name", in.m_name) - .writeAttribute("filename", skipPathFromFilename(in.m_file)) - .writeAttribute("line", line(in.m_line)) - .writeAttribute("description", in.m_description); - - if(Approx(in.m_timeout) != 0) - xml.writeAttribute("timeout", in.m_timeout); - if(in.m_may_fail) - xml.writeAttribute("may_fail", true); - if(in.m_should_fail) - xml.writeAttribute("should_fail", true); - } - - // ========================================================================================= - // WHAT FOLLOWS ARE OVERRIDES OF THE VIRTUAL METHODS OF THE REPORTER INTERFACE - // ========================================================================================= - - void report_query(const QueryData& in) override { - test_run_start(); - if(opt.list_reporters) { - for(auto& curr : getListeners()) - xml.scopedElement("Listener") - .writeAttribute("priority", curr.first.first) - .writeAttribute("name", curr.first.second); - for(auto& curr : getReporters()) - xml.scopedElement("Reporter") - .writeAttribute("priority", curr.first.first) - .writeAttribute("name", curr.first.second); - } else if(opt.count || opt.list_test_cases) { - for(unsigned i = 0; i < in.num_data; ++i) - xml.scopedElement("TestCase").writeAttribute("name", in.data[i]); - xml.scopedElement("OverallResultsTestCases") - .writeAttribute("unskipped", in.run_stats->numTestCasesPassingFilters); - } else if(opt.list_test_suites) { - for(unsigned i = 0; i < in.num_data; ++i) - xml.scopedElement("TestSuite").writeAttribute("name", in.data[i]); - xml.scopedElement("OverallResultsTestCases") - .writeAttribute("unskipped", in.run_stats->numTestCasesPassingFilters); - xml.scopedElement("OverallResultsTestSuites") - .writeAttribute("unskipped", in.run_stats->numTestSuitesPassingFilters); - } - xml.endElement(); - } - - void test_run_start() override { - // remove .exe extension - mainly to have the same output on UNIX and Windows - std::string binary_name = skipPathFromFilename(opt.binary_name.c_str()); -#ifdef DOCTEST_PLATFORM_WINDOWS - if(binary_name.rfind(".exe") != std::string::npos) - binary_name = binary_name.substr(0, binary_name.length() - 4); -#endif // DOCTEST_PLATFORM_WINDOWS - - xml.startElement("doctest").writeAttribute("binary", binary_name); - if(opt.no_version == false) - xml.writeAttribute("version", DOCTEST_VERSION_STR); - - // only the consequential ones (TODO: filters) - xml.scopedElement("Options") - .writeAttribute("order_by", opt.order_by.c_str()) - .writeAttribute("rand_seed", opt.rand_seed) - .writeAttribute("first", opt.first) - .writeAttribute("last", opt.last) - .writeAttribute("abort_after", opt.abort_after) - .writeAttribute("subcase_filter_levels", opt.subcase_filter_levels) - .writeAttribute("case_sensitive", opt.case_sensitive) - .writeAttribute("no_throw", opt.no_throw) - .writeAttribute("no_skip", opt.no_skip); - } - - void test_run_end(const TestRunStats& p) override { - if(tc) // the TestSuite tag - only if there has been at least 1 test case - xml.endElement(); - - xml.scopedElement("OverallResultsAsserts") - .writeAttribute("successes", p.numAsserts - p.numAssertsFailed) - .writeAttribute("failures", p.numAssertsFailed); - - xml.startElement("OverallResultsTestCases") - .writeAttribute("successes", - p.numTestCasesPassingFilters - p.numTestCasesFailed) - .writeAttribute("failures", p.numTestCasesFailed); - if(opt.no_skipped_summary == false) - xml.writeAttribute("skipped", p.numTestCases - p.numTestCasesPassingFilters); - xml.endElement(); - - xml.endElement(); - } - - void test_case_start(const TestCaseData& in) override { - test_case_start_impl(in); - xml.ensureTagClosed(); - } - - void test_case_reenter(const TestCaseData&) override {} - - void test_case_end(const CurrentTestCaseStats& st) override { - xml.startElement("OverallResultsAsserts") - .writeAttribute("successes", - st.numAssertsCurrentTest - st.numAssertsFailedCurrentTest) - .writeAttribute("failures", st.numAssertsFailedCurrentTest); - if(opt.duration) - xml.writeAttribute("duration", st.seconds); - if(tc->m_expected_failures) - xml.writeAttribute("expected_failures", tc->m_expected_failures); - xml.endElement(); - - xml.endElement(); - } - - void test_case_exception(const TestCaseException& e) override { - std::lock_guard lock(mutex); - - xml.scopedElement("Exception") - .writeAttribute("crash", e.is_crash) - .writeText(e.error_string.c_str()); - } - - void subcase_start(const SubcaseSignature& in) override { - std::lock_guard lock(mutex); - - xml.startElement("SubCase") - .writeAttribute("name", in.m_name) - .writeAttribute("filename", skipPathFromFilename(in.m_file)) - .writeAttribute("line", line(in.m_line)); - xml.ensureTagClosed(); - } - - void subcase_end() override { xml.endElement(); } - - void log_assert(const AssertData& rb) override { - if(!rb.m_failed && !opt.success) - return; - - std::lock_guard lock(mutex); - - xml.startElement("Expression") - .writeAttribute("success", !rb.m_failed) - .writeAttribute("type", assertString(rb.m_at)) - .writeAttribute("filename", skipPathFromFilename(rb.m_file)) - .writeAttribute("line", line(rb.m_line)); - - xml.scopedElement("Original").writeText(rb.m_expr); - - if(rb.m_threw) - xml.scopedElement("Exception").writeText(rb.m_exception.c_str()); - - if(rb.m_at & assertType::is_throws_as) - xml.scopedElement("ExpectedException").writeText(rb.m_exception_type); - if(rb.m_at & assertType::is_throws_with) - xml.scopedElement("ExpectedExceptionString").writeText(rb.m_exception_string); - if((rb.m_at & assertType::is_normal) && !rb.m_threw) - xml.scopedElement("Expanded").writeText(rb.m_decomp.c_str()); - - log_contexts(); - - xml.endElement(); - } - - void log_message(const MessageData& mb) override { - std::lock_guard lock(mutex); - - xml.startElement("Message") - .writeAttribute("type", failureString(mb.m_severity)) - .writeAttribute("filename", skipPathFromFilename(mb.m_file)) - .writeAttribute("line", line(mb.m_line)); - - xml.scopedElement("Text").writeText(mb.m_string.c_str()); - - log_contexts(); - - xml.endElement(); - } - - void test_case_skipped(const TestCaseData& in) override { - if(opt.no_skipped_summary == false) { - test_case_start_impl(in); - xml.writeAttribute("skipped", "true"); - xml.endElement(); - } - } - }; - - DOCTEST_REGISTER_REPORTER("xml", 0, XmlReporter); - - struct Whitespace - { - int nrSpaces; - explicit Whitespace(int nr) - : nrSpaces(nr) {} - }; - - std::ostream& operator<<(std::ostream& out, const Whitespace& ws) { - if(ws.nrSpaces != 0) - out << std::setw(ws.nrSpaces) << ' '; - return out; - } - - struct ConsoleReporter : public IReporter - { - std::ostream& s; - bool hasLoggedCurrentTestStart; - std::vector subcasesStack; - std::mutex mutex; - - // caching pointers/references to objects of these types - safe to do - const ContextOptions& opt; - const TestCaseData* tc; - - ConsoleReporter(const ContextOptions& co) - : s(*co.cout) - , opt(co) {} - - ConsoleReporter(const ContextOptions& co, std::ostream& ostr) - : s(ostr) - , opt(co) {} - - // ========================================================================================= - // WHAT FOLLOWS ARE HELPERS USED BY THE OVERRIDES OF THE VIRTUAL METHODS OF THE INTERFACE - // ========================================================================================= - - void separator_to_stream() { - s << Color::Yellow - << "===============================================================================" - "\n"; - } - - const char* getSuccessOrFailString(bool success, assertType::Enum at, - const char* success_str) { - if(success) - return success_str; - return failureString(at); - } - - Color::Enum getSuccessOrFailColor(bool success, assertType::Enum at) { - return success ? Color::BrightGreen : - (at & assertType::is_warn) ? Color::Yellow : Color::Red; - } - - void successOrFailColoredStringToStream(bool success, assertType::Enum at, - const char* success_str = "SUCCESS") { - s << getSuccessOrFailColor(success, at) - << getSuccessOrFailString(success, at, success_str) << ": "; - } - - void log_contexts() { - int num_contexts = get_num_active_contexts(); - if(num_contexts) { - auto contexts = get_active_contexts(); - - s << Color::None << " logged: "; - for(int i = 0; i < num_contexts; ++i) { - s << (i == 0 ? "" : " "); - contexts[i]->stringify(&s); - s << "\n"; - } - } - - s << "\n"; - } - - void logTestStart() { - if(hasLoggedCurrentTestStart) - return; - - separator_to_stream(); - file_line_to_stream(s, tc->m_file, tc->m_line, "\n"); - if(tc->m_description) - s << Color::Yellow << "DESCRIPTION: " << Color::None << tc->m_description << "\n"; - if(tc->m_test_suite && tc->m_test_suite[0] != '\0') - s << Color::Yellow << "TEST SUITE: " << Color::None << tc->m_test_suite << "\n"; - if(strncmp(tc->m_name, " Scenario:", 11) != 0) - s << Color::None << "TEST CASE: "; - s << Color::None << tc->m_name << "\n"; - - for(auto& curr : subcasesStack) - if(curr.m_name[0] != '\0') - s << " " << curr.m_name << "\n"; - - s << "\n"; - - hasLoggedCurrentTestStart = true; - } - - void printVersion() { - if(opt.no_version == false) - s << Color::Cyan << "[doctest] " << Color::None << "doctest version is \"" - << DOCTEST_VERSION_STR << "\"\n"; - } - - void printIntro() { - printVersion(); - s << Color::Cyan << "[doctest] " << Color::None - << "run with \"--" DOCTEST_OPTIONS_PREFIX_DISPLAY "help\" for options\n"; - } - - void printHelp() { - int sizePrefixDisplay = static_cast(strlen(DOCTEST_OPTIONS_PREFIX_DISPLAY)); - printVersion(); - // clang-format off - s << Color::Cyan << "[doctest]\n" << Color::None; - s << Color::Cyan << "[doctest] " << Color::None; - s << "boolean values: \"1/on/yes/true\" or \"0/off/no/false\"\n"; - s << Color::Cyan << "[doctest] " << Color::None; - s << "filter values: \"str1,str2,str3\" (comma separated strings)\n"; - s << Color::Cyan << "[doctest]\n" << Color::None; - s << Color::Cyan << "[doctest] " << Color::None; - s << "filters use wildcards for matching strings\n"; - s << Color::Cyan << "[doctest] " << Color::None; - s << "something passes a filter if any of the strings in a filter matches\n"; -#ifndef DOCTEST_CONFIG_NO_UNPREFIXED_OPTIONS - s << Color::Cyan << "[doctest]\n" << Color::None; - s << Color::Cyan << "[doctest] " << Color::None; - s << "ALL FLAGS, OPTIONS AND FILTERS ALSO AVAILABLE WITH A \"" DOCTEST_CONFIG_OPTIONS_PREFIX "\" PREFIX!!!\n"; -#endif - s << Color::Cyan << "[doctest]\n" << Color::None; - s << Color::Cyan << "[doctest] " << Color::None; - s << "Query flags - the program quits after them. Available:\n\n"; - s << " -" DOCTEST_OPTIONS_PREFIX_DISPLAY "?, --" DOCTEST_OPTIONS_PREFIX_DISPLAY "help, -" DOCTEST_OPTIONS_PREFIX_DISPLAY "h " - << Whitespace(sizePrefixDisplay*0) << "prints this message\n"; - s << " -" DOCTEST_OPTIONS_PREFIX_DISPLAY "v, --" DOCTEST_OPTIONS_PREFIX_DISPLAY "version " - << Whitespace(sizePrefixDisplay*1) << "prints the version\n"; - s << " -" DOCTEST_OPTIONS_PREFIX_DISPLAY "c, --" DOCTEST_OPTIONS_PREFIX_DISPLAY "count " - << Whitespace(sizePrefixDisplay*1) << "prints the number of matching tests\n"; - s << " -" DOCTEST_OPTIONS_PREFIX_DISPLAY "ltc, --" DOCTEST_OPTIONS_PREFIX_DISPLAY "list-test-cases " - << Whitespace(sizePrefixDisplay*1) << "lists all matching tests by name\n"; - s << " -" DOCTEST_OPTIONS_PREFIX_DISPLAY "lts, --" DOCTEST_OPTIONS_PREFIX_DISPLAY "list-test-suites " - << Whitespace(sizePrefixDisplay*1) << "lists all matching test suites\n"; - s << " -" DOCTEST_OPTIONS_PREFIX_DISPLAY "lr, --" DOCTEST_OPTIONS_PREFIX_DISPLAY "list-reporters " - << Whitespace(sizePrefixDisplay*1) << "lists all registered reporters\n\n"; - // ================================================================================== << 79 - s << Color::Cyan << "[doctest] " << Color::None; - s << "The available / options/filters are:\n\n"; - s << " -" DOCTEST_OPTIONS_PREFIX_DISPLAY "tc, --" DOCTEST_OPTIONS_PREFIX_DISPLAY "test-case= " - << Whitespace(sizePrefixDisplay*1) << "filters tests by their name\n"; - s << " -" DOCTEST_OPTIONS_PREFIX_DISPLAY "tce, --" DOCTEST_OPTIONS_PREFIX_DISPLAY "test-case-exclude= " - << Whitespace(sizePrefixDisplay*1) << "filters OUT tests by their name\n"; - s << " -" DOCTEST_OPTIONS_PREFIX_DISPLAY "sf, --" DOCTEST_OPTIONS_PREFIX_DISPLAY "source-file= " - << Whitespace(sizePrefixDisplay*1) << "filters tests by their file\n"; - s << " -" DOCTEST_OPTIONS_PREFIX_DISPLAY "sfe, --" DOCTEST_OPTIONS_PREFIX_DISPLAY "source-file-exclude= " - << Whitespace(sizePrefixDisplay*1) << "filters OUT tests by their file\n"; - s << " -" DOCTEST_OPTIONS_PREFIX_DISPLAY "ts, --" DOCTEST_OPTIONS_PREFIX_DISPLAY "test-suite= " - << Whitespace(sizePrefixDisplay*1) << "filters tests by their test suite\n"; - s << " -" DOCTEST_OPTIONS_PREFIX_DISPLAY "tse, --" DOCTEST_OPTIONS_PREFIX_DISPLAY "test-suite-exclude= " - << Whitespace(sizePrefixDisplay*1) << "filters OUT tests by their test suite\n"; - s << " -" DOCTEST_OPTIONS_PREFIX_DISPLAY "sc, --" DOCTEST_OPTIONS_PREFIX_DISPLAY "subcase= " - << Whitespace(sizePrefixDisplay*1) << "filters subcases by their name\n"; - s << " -" DOCTEST_OPTIONS_PREFIX_DISPLAY "sce, --" DOCTEST_OPTIONS_PREFIX_DISPLAY "subcase-exclude= " - << Whitespace(sizePrefixDisplay*1) << "filters OUT subcases by their name\n"; - s << " -" DOCTEST_OPTIONS_PREFIX_DISPLAY "r, --" DOCTEST_OPTIONS_PREFIX_DISPLAY "reporters= " - << Whitespace(sizePrefixDisplay*1) << "reporters to use (console is default)\n"; - s << " -" DOCTEST_OPTIONS_PREFIX_DISPLAY "o, --" DOCTEST_OPTIONS_PREFIX_DISPLAY "out= " - << Whitespace(sizePrefixDisplay*1) << "output filename\n"; - s << " -" DOCTEST_OPTIONS_PREFIX_DISPLAY "ob, --" DOCTEST_OPTIONS_PREFIX_DISPLAY "order-by= " - << Whitespace(sizePrefixDisplay*1) << "how the tests should be ordered\n"; - s << Whitespace(sizePrefixDisplay*3) << " - by [file/suite/name/rand]\n"; - s << " -" DOCTEST_OPTIONS_PREFIX_DISPLAY "rs, --" DOCTEST_OPTIONS_PREFIX_DISPLAY "rand-seed= " - << Whitespace(sizePrefixDisplay*1) << "seed for random ordering\n"; - s << " -" DOCTEST_OPTIONS_PREFIX_DISPLAY "f, --" DOCTEST_OPTIONS_PREFIX_DISPLAY "first= " - << Whitespace(sizePrefixDisplay*1) << "the first test passing the filters to\n"; - s << Whitespace(sizePrefixDisplay*3) << " execute - for range-based execution\n"; - s << " -" DOCTEST_OPTIONS_PREFIX_DISPLAY "l, --" DOCTEST_OPTIONS_PREFIX_DISPLAY "last= " - << Whitespace(sizePrefixDisplay*1) << "the last test passing the filters to\n"; - s << Whitespace(sizePrefixDisplay*3) << " execute - for range-based execution\n"; - s << " -" DOCTEST_OPTIONS_PREFIX_DISPLAY "aa, --" DOCTEST_OPTIONS_PREFIX_DISPLAY "abort-after= " - << Whitespace(sizePrefixDisplay*1) << "stop after failed assertions\n"; - s << " -" DOCTEST_OPTIONS_PREFIX_DISPLAY "scfl,--" DOCTEST_OPTIONS_PREFIX_DISPLAY "subcase-filter-levels= " - << Whitespace(sizePrefixDisplay*1) << "apply filters for the first levels\n"; - s << Color::Cyan << "\n[doctest] " << Color::None; - s << "Bool options - can be used like flags and true is assumed. Available:\n\n"; - s << " -" DOCTEST_OPTIONS_PREFIX_DISPLAY "s, --" DOCTEST_OPTIONS_PREFIX_DISPLAY "success= " - << Whitespace(sizePrefixDisplay*1) << "include successful assertions in output\n"; - s << " -" DOCTEST_OPTIONS_PREFIX_DISPLAY "cs, --" DOCTEST_OPTIONS_PREFIX_DISPLAY "case-sensitive= " - << Whitespace(sizePrefixDisplay*1) << "filters being treated as case sensitive\n"; - s << " -" DOCTEST_OPTIONS_PREFIX_DISPLAY "e, --" DOCTEST_OPTIONS_PREFIX_DISPLAY "exit= " - << Whitespace(sizePrefixDisplay*1) << "exits after the tests finish\n"; - s << " -" DOCTEST_OPTIONS_PREFIX_DISPLAY "d, --" DOCTEST_OPTIONS_PREFIX_DISPLAY "duration= " - << Whitespace(sizePrefixDisplay*1) << "prints the time duration of each test\n"; - s << " -" DOCTEST_OPTIONS_PREFIX_DISPLAY "nt, --" DOCTEST_OPTIONS_PREFIX_DISPLAY "no-throw= " - << Whitespace(sizePrefixDisplay*1) << "skips exceptions-related assert checks\n"; - s << " -" DOCTEST_OPTIONS_PREFIX_DISPLAY "ne, --" DOCTEST_OPTIONS_PREFIX_DISPLAY "no-exitcode= " - << Whitespace(sizePrefixDisplay*1) << "returns (or exits) always with success\n"; - s << " -" DOCTEST_OPTIONS_PREFIX_DISPLAY "nr, --" DOCTEST_OPTIONS_PREFIX_DISPLAY "no-run= " - << Whitespace(sizePrefixDisplay*1) << "skips all runtime doctest operations\n"; - s << " -" DOCTEST_OPTIONS_PREFIX_DISPLAY "nv, --" DOCTEST_OPTIONS_PREFIX_DISPLAY "no-version= " - << Whitespace(sizePrefixDisplay*1) << "omit the framework version in the output\n"; - s << " -" DOCTEST_OPTIONS_PREFIX_DISPLAY "nc, --" DOCTEST_OPTIONS_PREFIX_DISPLAY "no-colors= " - << Whitespace(sizePrefixDisplay*1) << "disables colors in output\n"; - s << " -" DOCTEST_OPTIONS_PREFIX_DISPLAY "fc, --" DOCTEST_OPTIONS_PREFIX_DISPLAY "force-colors= " - << Whitespace(sizePrefixDisplay*1) << "use colors even when not in a tty\n"; - s << " -" DOCTEST_OPTIONS_PREFIX_DISPLAY "nb, --" DOCTEST_OPTIONS_PREFIX_DISPLAY "no-breaks= " - << Whitespace(sizePrefixDisplay*1) << "disables breakpoints in debuggers\n"; - s << " -" DOCTEST_OPTIONS_PREFIX_DISPLAY "ns, --" DOCTEST_OPTIONS_PREFIX_DISPLAY "no-skip= " - << Whitespace(sizePrefixDisplay*1) << "don't skip test cases marked as skip\n"; - s << " -" DOCTEST_OPTIONS_PREFIX_DISPLAY "gfl, --" DOCTEST_OPTIONS_PREFIX_DISPLAY "gnu-file-line= " - << Whitespace(sizePrefixDisplay*1) << ":n: vs (n): for line numbers in output\n"; - s << " -" DOCTEST_OPTIONS_PREFIX_DISPLAY "npf, --" DOCTEST_OPTIONS_PREFIX_DISPLAY "no-path-filenames= " - << Whitespace(sizePrefixDisplay*1) << "only filenames and no paths in output\n"; - s << " -" DOCTEST_OPTIONS_PREFIX_DISPLAY "nln, --" DOCTEST_OPTIONS_PREFIX_DISPLAY "no-line-numbers= " - << Whitespace(sizePrefixDisplay*1) << "0 instead of real line numbers in output\n"; - // ================================================================================== << 79 - // clang-format on - - s << Color::Cyan << "\n[doctest] " << Color::None; - s << "for more information visit the project documentation\n\n"; - } - - void printRegisteredReporters() { - printVersion(); - auto printReporters = [this] (const reporterMap& reporters, const char* type) { - if(reporters.size()) { - s << Color::Cyan << "[doctest] " << Color::None << "listing all registered " << type << "\n"; - for(auto& curr : reporters) - s << "priority: " << std::setw(5) << curr.first.first - << " name: " << curr.first.second << "\n"; - } - }; - printReporters(getListeners(), "listeners"); - printReporters(getReporters(), "reporters"); - } - - void list_query_results() { - separator_to_stream(); - if(opt.count || opt.list_test_cases) { - s << Color::Cyan << "[doctest] " << Color::None - << "unskipped test cases passing the current filters: " - << g_cs->numTestCasesPassingFilters << "\n"; - } else if(opt.list_test_suites) { - s << Color::Cyan << "[doctest] " << Color::None - << "unskipped test cases passing the current filters: " - << g_cs->numTestCasesPassingFilters << "\n"; - s << Color::Cyan << "[doctest] " << Color::None - << "test suites with unskipped test cases passing the current filters: " - << g_cs->numTestSuitesPassingFilters << "\n"; - } - } - - // ========================================================================================= - // WHAT FOLLOWS ARE OVERRIDES OF THE VIRTUAL METHODS OF THE REPORTER INTERFACE - // ========================================================================================= - - void report_query(const QueryData& in) override { - if(opt.version) { - printVersion(); - } else if(opt.help) { - printHelp(); - } else if(opt.list_reporters) { - printRegisteredReporters(); - } else if(opt.count || opt.list_test_cases) { - if(opt.list_test_cases) { - s << Color::Cyan << "[doctest] " << Color::None - << "listing all test case names\n"; - separator_to_stream(); - } - - for(unsigned i = 0; i < in.num_data; ++i) - s << Color::None << in.data[i] << "\n"; - - separator_to_stream(); - - s << Color::Cyan << "[doctest] " << Color::None - << "unskipped test cases passing the current filters: " - << g_cs->numTestCasesPassingFilters << "\n"; - - } else if(opt.list_test_suites) { - s << Color::Cyan << "[doctest] " << Color::None << "listing all test suites\n"; - separator_to_stream(); - - for(unsigned i = 0; i < in.num_data; ++i) - s << Color::None << in.data[i] << "\n"; - - separator_to_stream(); - - s << Color::Cyan << "[doctest] " << Color::None - << "unskipped test cases passing the current filters: " - << g_cs->numTestCasesPassingFilters << "\n"; - s << Color::Cyan << "[doctest] " << Color::None - << "test suites with unskipped test cases passing the current filters: " - << g_cs->numTestSuitesPassingFilters << "\n"; - } - } - - void test_run_start() override { printIntro(); } - - void test_run_end(const TestRunStats& p) override { - separator_to_stream(); - - const bool anythingFailed = p.numTestCasesFailed > 0 || p.numAssertsFailed > 0; - s << Color::Cyan << "[doctest] " << Color::None << "test cases: " << std::setw(6) - << p.numTestCasesPassingFilters << " | " - << ((p.numTestCasesPassingFilters == 0 || anythingFailed) ? Color::None : - Color::Green) - << std::setw(6) << p.numTestCasesPassingFilters - p.numTestCasesFailed << " passed" - << Color::None << " | " << (p.numTestCasesFailed > 0 ? Color::Red : Color::None) - << std::setw(6) << p.numTestCasesFailed << " failed" << Color::None << " | "; - if(opt.no_skipped_summary == false) { - const int numSkipped = p.numTestCases - p.numTestCasesPassingFilters; - s << (numSkipped == 0 ? Color::None : Color::Yellow) << std::setw(6) << numSkipped - << " skipped" << Color::None; - } - s << "\n"; - s << Color::Cyan << "[doctest] " << Color::None << "assertions: " << std::setw(6) - << p.numAsserts << " | " - << ((p.numAsserts == 0 || anythingFailed) ? Color::None : Color::Green) - << std::setw(6) << (p.numAsserts - p.numAssertsFailed) << " passed" << Color::None - << " | " << (p.numAssertsFailed > 0 ? Color::Red : Color::None) << std::setw(6) - << p.numAssertsFailed << " failed" << Color::None << " |\n"; - s << Color::Cyan << "[doctest] " << Color::None - << "Status: " << (p.numTestCasesFailed > 0 ? Color::Red : Color::Green) - << ((p.numTestCasesFailed > 0) ? "FAILURE!" : "SUCCESS!") << Color::None << std::endl; - } - - void test_case_start(const TestCaseData& in) override { - hasLoggedCurrentTestStart = false; - tc = ∈ - } - - void test_case_reenter(const TestCaseData&) override {} - - void test_case_end(const CurrentTestCaseStats& st) override { - // log the preamble of the test case only if there is something - // else to print - something other than that an assert has failed - if(opt.duration || - (st.failure_flags && st.failure_flags != TestCaseFailureReason::AssertFailure)) - logTestStart(); - - if(opt.duration) - s << Color::None << std::setprecision(6) << std::fixed << st.seconds - << " s: " << tc->m_name << "\n"; - - if(st.failure_flags & TestCaseFailureReason::Timeout) - s << Color::Red << "Test case exceeded time limit of " << std::setprecision(6) - << std::fixed << tc->m_timeout << "!\n"; - - if(st.failure_flags & TestCaseFailureReason::ShouldHaveFailedButDidnt) { - s << Color::Red << "Should have failed but didn't! Marking it as failed!\n"; - } else if(st.failure_flags & TestCaseFailureReason::ShouldHaveFailedAndDid) { - s << Color::Yellow << "Failed as expected so marking it as not failed\n"; - } else if(st.failure_flags & TestCaseFailureReason::CouldHaveFailedAndDid) { - s << Color::Yellow << "Allowed to fail so marking it as not failed\n"; - } else if(st.failure_flags & TestCaseFailureReason::DidntFailExactlyNumTimes) { - s << Color::Red << "Didn't fail exactly " << tc->m_expected_failures - << " times so marking it as failed!\n"; - } else if(st.failure_flags & TestCaseFailureReason::FailedExactlyNumTimes) { - s << Color::Yellow << "Failed exactly " << tc->m_expected_failures - << " times as expected so marking it as not failed!\n"; - } - if(st.failure_flags & TestCaseFailureReason::TooManyFailedAsserts) { - s << Color::Red << "Aborting - too many failed asserts!\n"; - } - s << Color::None; // lgtm [cpp/useless-expression] - } - - void test_case_exception(const TestCaseException& e) override { - logTestStart(); - - file_line_to_stream(s, tc->m_file, tc->m_line, " "); - successOrFailColoredStringToStream(false, e.is_crash ? assertType::is_require : - assertType::is_check); - s << Color::Red << (e.is_crash ? "test case CRASHED: " : "test case THREW exception: ") - << Color::Cyan << e.error_string << "\n"; - - int num_stringified_contexts = get_num_stringified_contexts(); - if(num_stringified_contexts) { - auto stringified_contexts = get_stringified_contexts(); - s << Color::None << " logged: "; - for(int i = num_stringified_contexts; i > 0; --i) { - s << (i == num_stringified_contexts ? "" : " ") - << stringified_contexts[i - 1] << "\n"; - } - } - s << "\n" << Color::None; - } - - void subcase_start(const SubcaseSignature& subc) override { - std::lock_guard lock(mutex); - subcasesStack.push_back(subc); - hasLoggedCurrentTestStart = false; - } - - void subcase_end() override { - std::lock_guard lock(mutex); - subcasesStack.pop_back(); - hasLoggedCurrentTestStart = false; - } - - void log_assert(const AssertData& rb) override { - if(!rb.m_failed && !opt.success) - return; - - std::lock_guard lock(mutex); - - logTestStart(); - - file_line_to_stream(s, rb.m_file, rb.m_line, " "); - successOrFailColoredStringToStream(!rb.m_failed, rb.m_at); - if((rb.m_at & (assertType::is_throws_as | assertType::is_throws_with)) == - 0) //!OCLINT bitwise operator in conditional - s << Color::Cyan << assertString(rb.m_at) << "( " << rb.m_expr << " ) " - << Color::None; - - if(rb.m_at & assertType::is_throws) { //!OCLINT bitwise operator in conditional - s << (rb.m_threw ? "threw as expected!" : "did NOT throw at all!") << "\n"; - } else if((rb.m_at & assertType::is_throws_as) && - (rb.m_at & assertType::is_throws_with)) { //!OCLINT - s << Color::Cyan << assertString(rb.m_at) << "( " << rb.m_expr << ", \"" - << rb.m_exception_string << "\", " << rb.m_exception_type << " ) " << Color::None; - if(rb.m_threw) { - if(!rb.m_failed) { - s << "threw as expected!\n"; - } else { - s << "threw a DIFFERENT exception! (contents: " << rb.m_exception << ")\n"; - } - } else { - s << "did NOT throw at all!\n"; - } - } else if(rb.m_at & - assertType::is_throws_as) { //!OCLINT bitwise operator in conditional - s << Color::Cyan << assertString(rb.m_at) << "( " << rb.m_expr << ", " - << rb.m_exception_type << " ) " << Color::None - << (rb.m_threw ? (rb.m_threw_as ? "threw as expected!" : - "threw a DIFFERENT exception: ") : - "did NOT throw at all!") - << Color::Cyan << rb.m_exception << "\n"; - } else if(rb.m_at & - assertType::is_throws_with) { //!OCLINT bitwise operator in conditional - s << Color::Cyan << assertString(rb.m_at) << "( " << rb.m_expr << ", \"" - << rb.m_exception_string << "\" ) " << Color::None - << (rb.m_threw ? (!rb.m_failed ? "threw as expected!" : - "threw a DIFFERENT exception: ") : - "did NOT throw at all!") - << Color::Cyan << rb.m_exception << "\n"; - } else if(rb.m_at & assertType::is_nothrow) { //!OCLINT bitwise operator in conditional - s << (rb.m_threw ? "THREW exception: " : "didn't throw!") << Color::Cyan - << rb.m_exception << "\n"; - } else { - s << (rb.m_threw ? "THREW exception: " : - (!rb.m_failed ? "is correct!\n" : "is NOT correct!\n")); - if(rb.m_threw) - s << rb.m_exception << "\n"; - else - s << " values: " << assertString(rb.m_at) << "( " << rb.m_decomp << " )\n"; - } - - log_contexts(); - } - - void log_message(const MessageData& mb) override { - std::lock_guard lock(mutex); - - logTestStart(); - - file_line_to_stream(s, mb.m_file, mb.m_line, " "); - s << getSuccessOrFailColor(false, mb.m_severity) - << getSuccessOrFailString(mb.m_severity & assertType::is_warn, mb.m_severity, - "MESSAGE") << ": "; - s << Color::None << mb.m_string << "\n"; - log_contexts(); - } - - void test_case_skipped(const TestCaseData&) override {} - }; - - DOCTEST_REGISTER_REPORTER("console", 0, ConsoleReporter); - -#ifdef DOCTEST_PLATFORM_WINDOWS - struct DebugOutputWindowReporter : public ConsoleReporter - { - DOCTEST_THREAD_LOCAL static std::ostringstream oss; - - DebugOutputWindowReporter(const ContextOptions& co) - : ConsoleReporter(co, oss) {} - -#define DOCTEST_DEBUG_OUTPUT_REPORTER_OVERRIDE(func, type, arg) \ - void func(type arg) override { \ - bool with_col = g_no_colors; \ - g_no_colors = false; \ - ConsoleReporter::func(arg); \ - DOCTEST_OUTPUT_DEBUG_STRING(oss.str().c_str()); \ - oss.str(""); \ - g_no_colors = with_col; \ - } - - DOCTEST_DEBUG_OUTPUT_REPORTER_OVERRIDE(test_run_start, DOCTEST_EMPTY, DOCTEST_EMPTY) - DOCTEST_DEBUG_OUTPUT_REPORTER_OVERRIDE(test_run_end, const TestRunStats&, in) - DOCTEST_DEBUG_OUTPUT_REPORTER_OVERRIDE(test_case_start, const TestCaseData&, in) - DOCTEST_DEBUG_OUTPUT_REPORTER_OVERRIDE(test_case_reenter, const TestCaseData&, in) - DOCTEST_DEBUG_OUTPUT_REPORTER_OVERRIDE(test_case_end, const CurrentTestCaseStats&, in) - DOCTEST_DEBUG_OUTPUT_REPORTER_OVERRIDE(test_case_exception, const TestCaseException&, in) - DOCTEST_DEBUG_OUTPUT_REPORTER_OVERRIDE(subcase_start, const SubcaseSignature&, in) - DOCTEST_DEBUG_OUTPUT_REPORTER_OVERRIDE(subcase_end, DOCTEST_EMPTY, DOCTEST_EMPTY) - DOCTEST_DEBUG_OUTPUT_REPORTER_OVERRIDE(log_assert, const AssertData&, in) - DOCTEST_DEBUG_OUTPUT_REPORTER_OVERRIDE(log_message, const MessageData&, in) - DOCTEST_DEBUG_OUTPUT_REPORTER_OVERRIDE(test_case_skipped, const TestCaseData&, in) - }; - - DOCTEST_THREAD_LOCAL std::ostringstream DebugOutputWindowReporter::oss; -#endif // DOCTEST_PLATFORM_WINDOWS - - // the implementation of parseOption() - bool parseOptionImpl(int argc, const char* const* argv, const char* pattern, String* value) { - // going from the end to the beginning and stopping on the first occurrence from the end - for(int i = argc; i > 0; --i) { - auto index = i - 1; - auto temp = std::strstr(argv[index], pattern); - if(temp && (value || strlen(temp) == strlen(pattern))) { //!OCLINT prefer early exits and continue - // eliminate matches in which the chars before the option are not '-' - bool noBadCharsFound = true; - auto curr = argv[index]; - while(curr != temp) { - if(*curr++ != '-') { - noBadCharsFound = false; - break; - } - } - if(noBadCharsFound && argv[index][0] == '-') { - if(value) { - // parsing the value of an option - temp += strlen(pattern); - const unsigned len = strlen(temp); - if(len) { - *value = temp; - return true; - } - } else { - // just a flag - no value - return true; - } - } - } - } - return false; - } - - // parses an option and returns the string after the '=' character - bool parseOption(int argc, const char* const* argv, const char* pattern, String* value = nullptr, - const String& defaultVal = String()) { - if(value) - *value = defaultVal; -#ifndef DOCTEST_CONFIG_NO_UNPREFIXED_OPTIONS - // offset (normally 3 for "dt-") to skip prefix - if(parseOptionImpl(argc, argv, pattern + strlen(DOCTEST_CONFIG_OPTIONS_PREFIX), value)) - return true; -#endif // DOCTEST_CONFIG_NO_UNPREFIXED_OPTIONS - return parseOptionImpl(argc, argv, pattern, value); - } - - // locates a flag on the command line - bool parseFlag(int argc, const char* const* argv, const char* pattern) { - return parseOption(argc, argv, pattern); - } - - // parses a comma separated list of words after a pattern in one of the arguments in argv - bool parseCommaSepArgs(int argc, const char* const* argv, const char* pattern, - std::vector& res) { - String filtersString; - if(parseOption(argc, argv, pattern, &filtersString)) { - // tokenize with "," as a separator - // cppcheck-suppress strtokCalled - DOCTEST_CLANG_SUPPRESS_WARNING_WITH_PUSH("-Wdeprecated-declarations") - auto pch = std::strtok(filtersString.c_str(), ","); // modifies the string - while(pch != nullptr) { - if(strlen(pch)) - res.push_back(pch); - // uses the strtok() internal state to go to the next token - // cppcheck-suppress strtokCalled - pch = std::strtok(nullptr, ","); - } - DOCTEST_CLANG_SUPPRESS_WARNING_POP - return true; - } - return false; - } - - enum optionType - { - option_bool, - option_int - }; - - // parses an int/bool option from the command line - bool parseIntOption(int argc, const char* const* argv, const char* pattern, optionType type, - int& res) { - String parsedValue; - if(!parseOption(argc, argv, pattern, &parsedValue)) - return false; - - if(type == 0) { - // boolean - const char positive[][5] = {"1", "true", "on", "yes"}; // 5 - strlen("true") + 1 - const char negative[][6] = {"0", "false", "off", "no"}; // 6 - strlen("false") + 1 - - // if the value matches any of the positive/negative possibilities - for(unsigned i = 0; i < 4; i++) { - if(parsedValue.compare(positive[i], true) == 0) { - res = 1; //!OCLINT parameter reassignment - return true; - } - if(parsedValue.compare(negative[i], true) == 0) { - res = 0; //!OCLINT parameter reassignment - return true; - } - } - } else { - // integer - // TODO: change this to use std::stoi or something else! currently it uses undefined behavior - assumes '0' on failed parse... - int theInt = std::atoi(parsedValue.c_str()); // NOLINT - if(theInt != 0) { - res = theInt; //!OCLINT parameter reassignment - return true; - } - } - return false; - } -} // namespace - -Context::Context(int argc, const char* const* argv) - : p(new detail::ContextState) { - parseArgs(argc, argv, true); - if(argc) - p->binary_name = argv[0]; -} - -Context::~Context() { - if(g_cs == p) - g_cs = nullptr; - delete p; -} - -void Context::applyCommandLine(int argc, const char* const* argv) { - parseArgs(argc, argv); - if(argc) - p->binary_name = argv[0]; -} - -// parses args -void Context::parseArgs(int argc, const char* const* argv, bool withDefaults) { - using namespace detail; - - // clang-format off - parseCommaSepArgs(argc, argv, DOCTEST_CONFIG_OPTIONS_PREFIX "source-file=", p->filters[0]); - parseCommaSepArgs(argc, argv, DOCTEST_CONFIG_OPTIONS_PREFIX "sf=", p->filters[0]); - parseCommaSepArgs(argc, argv, DOCTEST_CONFIG_OPTIONS_PREFIX "source-file-exclude=",p->filters[1]); - parseCommaSepArgs(argc, argv, DOCTEST_CONFIG_OPTIONS_PREFIX "sfe=", p->filters[1]); - parseCommaSepArgs(argc, argv, DOCTEST_CONFIG_OPTIONS_PREFIX "test-suite=", p->filters[2]); - parseCommaSepArgs(argc, argv, DOCTEST_CONFIG_OPTIONS_PREFIX "ts=", p->filters[2]); - parseCommaSepArgs(argc, argv, DOCTEST_CONFIG_OPTIONS_PREFIX "test-suite-exclude=", p->filters[3]); - parseCommaSepArgs(argc, argv, DOCTEST_CONFIG_OPTIONS_PREFIX "tse=", p->filters[3]); - parseCommaSepArgs(argc, argv, DOCTEST_CONFIG_OPTIONS_PREFIX "test-case=", p->filters[4]); - parseCommaSepArgs(argc, argv, DOCTEST_CONFIG_OPTIONS_PREFIX "tc=", p->filters[4]); - parseCommaSepArgs(argc, argv, DOCTEST_CONFIG_OPTIONS_PREFIX "test-case-exclude=", p->filters[5]); - parseCommaSepArgs(argc, argv, DOCTEST_CONFIG_OPTIONS_PREFIX "tce=", p->filters[5]); - parseCommaSepArgs(argc, argv, DOCTEST_CONFIG_OPTIONS_PREFIX "subcase=", p->filters[6]); - parseCommaSepArgs(argc, argv, DOCTEST_CONFIG_OPTIONS_PREFIX "sc=", p->filters[6]); - parseCommaSepArgs(argc, argv, DOCTEST_CONFIG_OPTIONS_PREFIX "subcase-exclude=", p->filters[7]); - parseCommaSepArgs(argc, argv, DOCTEST_CONFIG_OPTIONS_PREFIX "sce=", p->filters[7]); - parseCommaSepArgs(argc, argv, DOCTEST_CONFIG_OPTIONS_PREFIX "reporters=", p->filters[8]); - parseCommaSepArgs(argc, argv, DOCTEST_CONFIG_OPTIONS_PREFIX "r=", p->filters[8]); - // clang-format on - - int intRes = 0; - String strRes; - -#define DOCTEST_PARSE_AS_BOOL_OR_FLAG(name, sname, var, default) \ - if(parseIntOption(argc, argv, DOCTEST_CONFIG_OPTIONS_PREFIX name "=", option_bool, intRes) || \ - parseIntOption(argc, argv, DOCTEST_CONFIG_OPTIONS_PREFIX sname "=", option_bool, intRes)) \ - p->var = !!intRes; \ - else if(parseFlag(argc, argv, DOCTEST_CONFIG_OPTIONS_PREFIX name) || \ - parseFlag(argc, argv, DOCTEST_CONFIG_OPTIONS_PREFIX sname)) \ - p->var = true; \ - else if(withDefaults) \ - p->var = default - -#define DOCTEST_PARSE_INT_OPTION(name, sname, var, default) \ - if(parseIntOption(argc, argv, DOCTEST_CONFIG_OPTIONS_PREFIX name "=", option_int, intRes) || \ - parseIntOption(argc, argv, DOCTEST_CONFIG_OPTIONS_PREFIX sname "=", option_int, intRes)) \ - p->var = intRes; \ - else if(withDefaults) \ - p->var = default - -#define DOCTEST_PARSE_STR_OPTION(name, sname, var, default) \ - if(parseOption(argc, argv, DOCTEST_CONFIG_OPTIONS_PREFIX name "=", &strRes, default) || \ - parseOption(argc, argv, DOCTEST_CONFIG_OPTIONS_PREFIX sname "=", &strRes, default) || \ - withDefaults) \ - p->var = strRes - - // clang-format off - DOCTEST_PARSE_STR_OPTION("out", "o", out, ""); - DOCTEST_PARSE_STR_OPTION("order-by", "ob", order_by, "file"); - DOCTEST_PARSE_INT_OPTION("rand-seed", "rs", rand_seed, 0); - - DOCTEST_PARSE_INT_OPTION("first", "f", first, 0); - DOCTEST_PARSE_INT_OPTION("last", "l", last, UINT_MAX); - - DOCTEST_PARSE_INT_OPTION("abort-after", "aa", abort_after, 0); - DOCTEST_PARSE_INT_OPTION("subcase-filter-levels", "scfl", subcase_filter_levels, INT_MAX); - - DOCTEST_PARSE_AS_BOOL_OR_FLAG("success", "s", success, false); - DOCTEST_PARSE_AS_BOOL_OR_FLAG("case-sensitive", "cs", case_sensitive, false); - DOCTEST_PARSE_AS_BOOL_OR_FLAG("exit", "e", exit, false); - DOCTEST_PARSE_AS_BOOL_OR_FLAG("duration", "d", duration, false); - DOCTEST_PARSE_AS_BOOL_OR_FLAG("no-throw", "nt", no_throw, false); - DOCTEST_PARSE_AS_BOOL_OR_FLAG("no-exitcode", "ne", no_exitcode, false); - DOCTEST_PARSE_AS_BOOL_OR_FLAG("no-run", "nr", no_run, false); - DOCTEST_PARSE_AS_BOOL_OR_FLAG("no-version", "nv", no_version, false); - DOCTEST_PARSE_AS_BOOL_OR_FLAG("no-colors", "nc", no_colors, false); - DOCTEST_PARSE_AS_BOOL_OR_FLAG("force-colors", "fc", force_colors, false); - DOCTEST_PARSE_AS_BOOL_OR_FLAG("no-breaks", "nb", no_breaks, false); - DOCTEST_PARSE_AS_BOOL_OR_FLAG("no-skip", "ns", no_skip, false); - DOCTEST_PARSE_AS_BOOL_OR_FLAG("gnu-file-line", "gfl", gnu_file_line, !bool(DOCTEST_MSVC)); - DOCTEST_PARSE_AS_BOOL_OR_FLAG("no-path-filenames", "npf", no_path_in_filenames, false); - DOCTEST_PARSE_AS_BOOL_OR_FLAG("no-line-numbers", "nln", no_line_numbers, false); - DOCTEST_PARSE_AS_BOOL_OR_FLAG("no-skipped-summary", "nss", no_skipped_summary, false); - // clang-format on - - if(withDefaults) { - p->help = false; - p->version = false; - p->count = false; - p->list_test_cases = false; - p->list_test_suites = false; - p->list_reporters = false; - } - if(parseFlag(argc, argv, DOCTEST_CONFIG_OPTIONS_PREFIX "help") || - parseFlag(argc, argv, DOCTEST_CONFIG_OPTIONS_PREFIX "h") || - parseFlag(argc, argv, DOCTEST_CONFIG_OPTIONS_PREFIX "?")) { - p->help = true; - p->exit = true; - } - if(parseFlag(argc, argv, DOCTEST_CONFIG_OPTIONS_PREFIX "version") || - parseFlag(argc, argv, DOCTEST_CONFIG_OPTIONS_PREFIX "v")) { - p->version = true; - p->exit = true; - } - if(parseFlag(argc, argv, DOCTEST_CONFIG_OPTIONS_PREFIX "count") || - parseFlag(argc, argv, DOCTEST_CONFIG_OPTIONS_PREFIX "c")) { - p->count = true; - p->exit = true; - } - if(parseFlag(argc, argv, DOCTEST_CONFIG_OPTIONS_PREFIX "list-test-cases") || - parseFlag(argc, argv, DOCTEST_CONFIG_OPTIONS_PREFIX "ltc")) { - p->list_test_cases = true; - p->exit = true; - } - if(parseFlag(argc, argv, DOCTEST_CONFIG_OPTIONS_PREFIX "list-test-suites") || - parseFlag(argc, argv, DOCTEST_CONFIG_OPTIONS_PREFIX "lts")) { - p->list_test_suites = true; - p->exit = true; - } - if(parseFlag(argc, argv, DOCTEST_CONFIG_OPTIONS_PREFIX "list-reporters") || - parseFlag(argc, argv, DOCTEST_CONFIG_OPTIONS_PREFIX "lr")) { - p->list_reporters = true; - p->exit = true; - } -} - -// allows the user to add procedurally to the filters from the command line -void Context::addFilter(const char* filter, const char* value) { setOption(filter, value); } - -// allows the user to clear all filters from the command line -void Context::clearFilters() { - for(auto& curr : p->filters) - curr.clear(); -} - -// allows the user to override procedurally the int/bool options from the command line -void Context::setOption(const char* option, int value) { - setOption(option, toString(value).c_str()); -} - -// allows the user to override procedurally the string options from the command line -void Context::setOption(const char* option, const char* value) { - auto argv = String("-") + option + "=" + value; - auto lvalue = argv.c_str(); - parseArgs(1, &lvalue); -} - -// users should query this in their main() and exit the program if true -bool Context::shouldExit() { return p->exit; } - -void Context::setAsDefaultForAssertsOutOfTestCases() { g_cs = p; } - -void Context::setAssertHandler(detail::assert_handler ah) { p->ah = ah; } - -// the main function that does all the filtering and test running -int Context::run() { - using namespace detail; - - // save the old context state in case such was setup - for using asserts out of a testing context - auto old_cs = g_cs; - // this is the current contest - g_cs = p; - is_running_in_test = true; - - g_no_colors = p->no_colors; - p->resetRunData(); - - // stdout by default - p->cout = &std::cout; - p->cerr = &std::cerr; - - // or to a file if specified - std::fstream fstr; - if(p->out.size()) { - fstr.open(p->out.c_str(), std::fstream::out); - p->cout = &fstr; - } - - auto cleanup_and_return = [&]() { - if(fstr.is_open()) - fstr.close(); - - // restore context - g_cs = old_cs; - is_running_in_test = false; - - // we have to free the reporters which were allocated when the run started - for(auto& curr : p->reporters_currently_used) - delete curr; - p->reporters_currently_used.clear(); - - if(p->numTestCasesFailed && !p->no_exitcode) - return EXIT_FAILURE; - return EXIT_SUCCESS; - }; - - // setup default reporter if none is given through the command line - if(p->filters[8].empty()) - p->filters[8].push_back("console"); - - // check to see if any of the registered reporters has been selected - for(auto& curr : getReporters()) { - if(matchesAny(curr.first.second.c_str(), p->filters[8], false, p->case_sensitive)) - p->reporters_currently_used.push_back(curr.second(*g_cs)); - } - - // TODO: check if there is nothing in reporters_currently_used - - // prepend all listeners - for(auto& curr : getListeners()) - p->reporters_currently_used.insert(p->reporters_currently_used.begin(), curr.second(*g_cs)); - -#ifdef DOCTEST_PLATFORM_WINDOWS - if(isDebuggerActive()) - p->reporters_currently_used.push_back(new DebugOutputWindowReporter(*g_cs)); -#endif // DOCTEST_PLATFORM_WINDOWS - - // handle version, help and no_run - if(p->no_run || p->version || p->help || p->list_reporters) { - DOCTEST_ITERATE_THROUGH_REPORTERS(report_query, QueryData()); - - return cleanup_and_return(); - } - - std::vector testArray; - for(auto& curr : getRegisteredTests()) - testArray.push_back(&curr); - p->numTestCases = testArray.size(); - - // sort the collected records - if(!testArray.empty()) { - if(p->order_by.compare("file", true) == 0) { - std::sort(testArray.begin(), testArray.end(), fileOrderComparator); - } else if(p->order_by.compare("suite", true) == 0) { - std::sort(testArray.begin(), testArray.end(), suiteOrderComparator); - } else if(p->order_by.compare("name", true) == 0) { - std::sort(testArray.begin(), testArray.end(), nameOrderComparator); - } else if(p->order_by.compare("rand", true) == 0) { - std::srand(p->rand_seed); - - // random_shuffle implementation - const auto first = &testArray[0]; - for(size_t i = testArray.size() - 1; i > 0; --i) { - int idxToSwap = std::rand() % (i + 1); // NOLINT - - const auto temp = first[i]; - - first[i] = first[idxToSwap]; - first[idxToSwap] = temp; - } - } - } - - std::set testSuitesPassingFilt; - - bool query_mode = p->count || p->list_test_cases || p->list_test_suites; - std::vector queryResults; - - if(!query_mode) - DOCTEST_ITERATE_THROUGH_REPORTERS(test_run_start, DOCTEST_EMPTY); - - // invoke the registered functions if they match the filter criteria (or just count them) - for(auto& curr : testArray) { - const auto& tc = *curr; - - bool skip_me = false; - if(tc.m_skip && !p->no_skip) - skip_me = true; - - if(!matchesAny(tc.m_file, p->filters[0], true, p->case_sensitive)) - skip_me = true; - if(matchesAny(tc.m_file, p->filters[1], false, p->case_sensitive)) - skip_me = true; - if(!matchesAny(tc.m_test_suite, p->filters[2], true, p->case_sensitive)) - skip_me = true; - if(matchesAny(tc.m_test_suite, p->filters[3], false, p->case_sensitive)) - skip_me = true; - if(!matchesAny(tc.m_name, p->filters[4], true, p->case_sensitive)) - skip_me = true; - if(matchesAny(tc.m_name, p->filters[5], false, p->case_sensitive)) - skip_me = true; - - if(!skip_me) - p->numTestCasesPassingFilters++; - - // skip the test if it is not in the execution range - if((p->last < p->numTestCasesPassingFilters && p->first <= p->last) || - (p->first > p->numTestCasesPassingFilters)) - skip_me = true; - - if(skip_me) { - if(!query_mode) - DOCTEST_ITERATE_THROUGH_REPORTERS(test_case_skipped, tc); - continue; - } - - // do not execute the test if we are to only count the number of filter passing tests - if(p->count) - continue; - - // print the name of the test and don't execute it - if(p->list_test_cases) { - queryResults.push_back(tc.m_name); - continue; - } - - // print the name of the test suite if not done already and don't execute it - if(p->list_test_suites) { - if((testSuitesPassingFilt.count(tc.m_test_suite) == 0) && tc.m_test_suite[0] != '\0') { - queryResults.push_back(tc.m_test_suite); - testSuitesPassingFilt.insert(tc.m_test_suite); - p->numTestSuitesPassingFilters++; - } - continue; - } - - // execute the test if it passes all the filtering - { - p->currentTest = &tc; - - p->failure_flags = TestCaseFailureReason::None; - p->seconds = 0; - - // reset atomic counters - p->numAssertsFailedCurrentTest_atomic = 0; - p->numAssertsCurrentTest_atomic = 0; - - p->subcasesPassed.clear(); - - DOCTEST_ITERATE_THROUGH_REPORTERS(test_case_start, tc); - - p->timer.start(); - - bool run_test = true; - - do { - // reset some of the fields for subcases (except for the set of fully passed ones) - p->should_reenter = false; - p->subcasesCurrentMaxLevel = 0; - p->subcasesStack.clear(); - - p->shouldLogCurrentException = true; - - // reset stuff for logging with INFO() - p->stringifiedContexts.clear(); - -#ifndef DOCTEST_CONFIG_NO_EXCEPTIONS - try { -#endif // DOCTEST_CONFIG_NO_EXCEPTIONS - FatalConditionHandler fatalConditionHandler; // Handle signals - // execute the test - tc.m_test(); - fatalConditionHandler.reset(); -#ifndef DOCTEST_CONFIG_NO_EXCEPTIONS - } catch(const TestFailureException&) { - p->failure_flags |= TestCaseFailureReason::AssertFailure; - } catch(...) { - DOCTEST_ITERATE_THROUGH_REPORTERS(test_case_exception, - {translateActiveException(), false}); - p->failure_flags |= TestCaseFailureReason::Exception; - } -#endif // DOCTEST_CONFIG_NO_EXCEPTIONS - - // exit this loop if enough assertions have failed - even if there are more subcases - if(p->abort_after > 0 && - p->numAssertsFailed + p->numAssertsFailedCurrentTest_atomic >= p->abort_after) { - run_test = false; - p->failure_flags |= TestCaseFailureReason::TooManyFailedAsserts; - } - - if(p->should_reenter && run_test) - DOCTEST_ITERATE_THROUGH_REPORTERS(test_case_reenter, tc); - if(!p->should_reenter) - run_test = false; - } while(run_test); - - p->finalizeTestCaseData(); - - DOCTEST_ITERATE_THROUGH_REPORTERS(test_case_end, *g_cs); - - p->currentTest = nullptr; - - // stop executing tests if enough assertions have failed - if(p->abort_after > 0 && p->numAssertsFailed >= p->abort_after) - break; - } - } - - if(!query_mode) { - DOCTEST_ITERATE_THROUGH_REPORTERS(test_run_end, *g_cs); - } else { - QueryData qdata; - qdata.run_stats = g_cs; - qdata.data = queryResults.data(); - qdata.num_data = unsigned(queryResults.size()); - DOCTEST_ITERATE_THROUGH_REPORTERS(report_query, qdata); - } - - // see these issues on the reasoning for this: - // - https://github.com/onqtam/doctest/issues/143#issuecomment-414418903 - // - https://github.com/onqtam/doctest/issues/126 - auto DOCTEST_FIX_FOR_MACOS_LIBCPP_IOSFWD_STRING_LINK_ERRORS = []() DOCTEST_NOINLINE - { std::cout << std::string(); }; - DOCTEST_FIX_FOR_MACOS_LIBCPP_IOSFWD_STRING_LINK_ERRORS(); - - return cleanup_and_return(); -} - -IReporter::~IReporter() = default; - -int IReporter::get_num_active_contexts() { return detail::g_infoContexts.size(); } -const IContextScope* const* IReporter::get_active_contexts() { - return get_num_active_contexts() ? &detail::g_infoContexts[0] : nullptr; -} - -int IReporter::get_num_stringified_contexts() { return detail::g_cs->stringifiedContexts.size(); } -const String* IReporter::get_stringified_contexts() { - return get_num_stringified_contexts() ? &detail::g_cs->stringifiedContexts[0] : nullptr; -} - -namespace detail { - void registerReporterImpl(const char* name, int priority, reporterCreatorFunc c, bool isReporter) { - if(isReporter) - getReporters().insert(reporterMap::value_type(reporterMap::key_type(priority, name), c)); - else - getListeners().insert(reporterMap::value_type(reporterMap::key_type(priority, name), c)); - } -} // namespace detail - -} // namespace doctest - -#endif // DOCTEST_CONFIG_DISABLE - -#ifdef DOCTEST_CONFIG_IMPLEMENT_WITH_MAIN -DOCTEST_MSVC_SUPPRESS_WARNING_WITH_PUSH(4007) // 'function' : must be 'attribute' - see issue #182 -int main(int argc, char** argv) { return doctest::Context(argc, argv).run(); } -DOCTEST_MSVC_SUPPRESS_WARNING_POP -#endif // DOCTEST_CONFIG_IMPLEMENT_WITH_MAIN - -DOCTEST_CLANG_SUPPRESS_WARNING_POP -DOCTEST_MSVC_SUPPRESS_WARNING_POP -DOCTEST_GCC_SUPPRESS_WARNING_POP - -#endif // DOCTEST_LIBRARY_IMPLEMENTATION -#endif // DOCTEST_CONFIG_IMPLEMENT - diff --git a/lib/cereal-1.3.0/unittests/forward_list.cpp b/lib/cereal-1.3.0/unittests/forward_list.cpp deleted file mode 100644 index c345aea82..000000000 --- a/lib/cereal-1.3.0/unittests/forward_list.cpp +++ /dev/null @@ -1,52 +0,0 @@ -/* - Copyright (c) 2014, Randolph Voorhies, Shane Grant - All rights reserved. - - Redistribution and use in source and binary forms, with or without - modification, are permitted provided that the following conditions are met: - * Redistributions of source code must retain the above copyright - notice, this list of conditions and the following disclaimer. - * Redistributions in binary form must reproduce the above copyright - notice, this list of conditions and the following disclaimer in the - documentation and/or other materials provided with the distribution. - * Neither the name of cereal nor the - names of its contributors may be used to endorse or promote products - derived from this software without specific prior written permission. - - THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND - ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED - WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE - DISCLAIMED. IN NO EVENT SHALL RANDOLPH VOORHIES AND SHANE GRANT BE LIABLE FOR ANY - DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES - (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; - LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND - ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT - (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS - SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. -*/ -#define DOCTEST_CONFIG_IMPLEMENT_WITH_MAIN -#include "forward_list.hpp" - -TEST_SUITE_BEGIN("forward_list"); - -TEST_CASE("binary_forward_list") -{ - test_forward_list(); -} - -TEST_CASE("portable_binary_forward_list") -{ - test_forward_list(); -} - -TEST_CASE("xml_forward_list") -{ - test_forward_list(); -} - -TEST_CASE("json_forward_list") -{ - test_forward_list(); -} - -TEST_SUITE_END(); diff --git a/lib/cereal-1.3.0/unittests/forward_list.hpp b/lib/cereal-1.3.0/unittests/forward_list.hpp deleted file mode 100644 index c0f568b23..000000000 --- a/lib/cereal-1.3.0/unittests/forward_list.hpp +++ /dev/null @@ -1,95 +0,0 @@ -/* - Copyright (c) 2014, Randolph Voorhies, Shane Grant - All rights reserved. - - Redistribution and use in source and binary forms, with or without - modification, are permitted provided that the following conditions are met: - * Redistributions of source code must retain the above copyright - notice, this list of conditions and the following disclaimer. - * Redistributions in binary form must reproduce the above copyright - notice, this list of conditions and the following disclaimer in the - documentation and/or other materials provided with the distribution. - * Neither the name of cereal nor the - names of its contributors may be used to endorse or promote products - derived from this software without specific prior written permission. - - THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND - ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED - WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE - DISCLAIMED. IN NO EVENT SHALL RANDOLPH VOORHIES AND SHANE GRANT BE LIABLE FOR ANY - DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES - (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; - LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND - ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT - (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS - SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. -*/ -#ifndef CEREAL_TEST_FORWARD_LIST_H_ -#define CEREAL_TEST_FORWARD_LIST_H_ -#include "common.hpp" - -template inline -void test_forward_list() -{ - std::random_device rd; - std::mt19937 gen(rd()); - - for(int ii=0; ii<100; ++ii) - { - std::forward_list o_podforward_list(100); - for(auto & elem : o_podforward_list) - elem = random_value(gen); - - std::forward_list o_iserforward_list(100); - for(auto & elem : o_iserforward_list) - elem = StructInternalSerialize( random_value(gen), random_value(gen) ); - - std::forward_list o_isplforward_list(100); - for(auto & elem : o_isplforward_list) - elem = StructInternalSplit( random_value(gen), random_value(gen) ); - - std::forward_list o_eserforward_list(100); - for(auto & elem : o_eserforward_list) - elem = StructExternalSerialize( random_value(gen), random_value(gen) ); - - std::forward_list o_esplforward_list(100); - for(auto & elem : o_esplforward_list) - elem = StructExternalSplit( random_value(gen), random_value(gen) ); - - std::ostringstream os; - { - OArchive oar(os); - - oar(o_podforward_list); - oar(o_iserforward_list); - oar(o_isplforward_list); - oar(o_eserforward_list); - oar(o_esplforward_list); - } - - std::forward_list i_podforward_list; - std::forward_list i_iserforward_list; - std::forward_list i_isplforward_list; - std::forward_list i_eserforward_list; - std::forward_list i_esplforward_list; - - std::istringstream is(os.str()); - { - IArchive iar(is); - - iar(i_podforward_list); - iar(i_iserforward_list); - iar(i_isplforward_list); - iar(i_eserforward_list); - iar(i_esplforward_list); - } - - check_collection(i_podforward_list, o_podforward_list ); - check_collection(i_iserforward_list, o_iserforward_list); - check_collection(i_isplforward_list, o_isplforward_list); - check_collection(i_eserforward_list, o_eserforward_list); - check_collection(i_esplforward_list, o_esplforward_list); - } -} - -#endif // CEREAL_TEST_FORWARD_LIST_H_ diff --git a/lib/cereal-1.3.0/unittests/list.cpp b/lib/cereal-1.3.0/unittests/list.cpp deleted file mode 100644 index da5408773..000000000 --- a/lib/cereal-1.3.0/unittests/list.cpp +++ /dev/null @@ -1,52 +0,0 @@ -/* - Copyright (c) 2014, Randolph Voorhies, Shane Grant - All rights reserved. - - Redistribution and use in source and binary forms, with or without - modification, are permitted provided that the following conditions are met: - * Redistributions of source code must retain the above copyright - notice, this list of conditions and the following disclaimer. - * Redistributions in binary form must reproduce the above copyright - notice, this list of conditions and the following disclaimer in the - documentation and/or other materials provided with the distribution. - * Neither the name of cereal nor the - names of its contributors may be used to endorse or promote products - derived from this software without specific prior written permission. - - THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND - ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED - WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE - DISCLAIMED. IN NO EVENT SHALL RANDOLPH VOORHIES AND SHANE GRANT BE LIABLE FOR ANY - DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES - (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; - LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND - ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT - (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS - SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. -*/ -#define DOCTEST_CONFIG_IMPLEMENT_WITH_MAIN -#include "list.hpp" - -TEST_SUITE_BEGIN("list"); - -TEST_CASE("binary_list") -{ - test_list(); -} - -TEST_CASE("portable_binary_list") -{ - test_list(); -} - -TEST_CASE("xml_list") -{ - test_list(); -} - -TEST_CASE("json_list") -{ - test_list(); -} - -TEST_SUITE_END(); diff --git a/lib/cereal-1.3.0/unittests/list.hpp b/lib/cereal-1.3.0/unittests/list.hpp deleted file mode 100644 index 9e8a7dd05..000000000 --- a/lib/cereal-1.3.0/unittests/list.hpp +++ /dev/null @@ -1,95 +0,0 @@ -/* - Copyright (c) 2014, Randolph Voorhies, Shane Grant - All rights reserved. - - Redistribution and use in source and binary forms, with or without - modification, are permitted provided that the following conditions are met: - * Redistributions of source code must retain the above copyright - notice, this list of conditions and the following disclaimer. - * Redistributions in binary form must reproduce the above copyright - notice, this list of conditions and the following disclaimer in the - documentation and/or other materials provided with the distribution. - * Neither the name of cereal nor the - names of its contributors may be used to endorse or promote products - derived from this software without specific prior written permission. - - THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND - ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED - WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE - DISCLAIMED. IN NO EVENT SHALL RANDOLPH VOORHIES AND SHANE GRANT BE LIABLE FOR ANY - DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES - (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; - LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND - ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT - (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS - SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. -*/ -#ifndef CEREAL_TEST_LIST_H_ -#define CEREAL_TEST_LIST_H_ -#include "common.hpp" - -template inline -void test_list() -{ - std::random_device rd; - std::mt19937 gen(rd()); - - for(int ii=0; ii<100; ++ii) - { - std::list o_podlist(100); - for(auto & elem : o_podlist) - elem = random_value(gen); - - std::list o_iserlist(100); - for(auto & elem : o_iserlist) - elem = StructInternalSerialize( random_value(gen), random_value(gen) ); - - std::list o_ispllist(100); - for(auto & elem : o_ispllist) - elem = StructInternalSplit( random_value(gen), random_value(gen) ); - - std::list o_eserlist(100); - for(auto & elem : o_eserlist) - elem = StructExternalSerialize( random_value(gen), random_value(gen) ); - - std::list o_espllist(100); - for(auto & elem : o_espllist) - elem = StructExternalSplit( random_value(gen), random_value(gen) ); - - std::ostringstream os; - { - OArchive oar(os); - - oar(o_podlist); - oar(o_iserlist); - oar(o_ispllist); - oar(o_eserlist); - oar(o_espllist); - } - - std::list i_podlist; - std::list i_iserlist; - std::list i_ispllist; - std::list i_eserlist; - std::list i_espllist; - - std::istringstream is(os.str()); - { - IArchive iar(is); - - iar(i_podlist); - iar(i_iserlist); - iar(i_ispllist); - iar(i_eserlist); - iar(i_espllist); - } - - check_collection(i_podlist, o_podlist); - check_collection(i_iserlist, o_iserlist); - check_collection(i_ispllist, o_ispllist); - check_collection(i_eserlist, o_eserlist); - check_collection(i_espllist, o_espllist); - } -} - -#endif // CEREAL_TEST_LIST_H_ diff --git a/lib/cereal-1.3.0/unittests/load_construct.cpp b/lib/cereal-1.3.0/unittests/load_construct.cpp deleted file mode 100644 index 9ecc30ce9..000000000 --- a/lib/cereal-1.3.0/unittests/load_construct.cpp +++ /dev/null @@ -1,52 +0,0 @@ -/* - Copyright (c) 2014, Randolph Voorhies, Shane Grant - All rights reserved. - - Redistribution and use in source and binary forms, with or without - modification, are permitted provided that the following conditions are met: - * Redistributions of source code must retain the above copyright - notice, this list of conditions and the following disclaimer. - * Redistributions in binary form must reproduce the above copyright - notice, this list of conditions and the following disclaimer in the - documentation and/or other materials provided with the distribution. - * Neither the name of cereal nor the - names of its contributors may be used to endorse or promote products - derived from this software without specific prior written permission. - - THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND - ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED - WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE - DISCLAIMED. IN NO EVENT SHALL RANDOLPH VOORHIES AND SHANE GRANT BE LIABLE FOR ANY - DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES - (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; - LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND - ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT - (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS - SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. -*/ -#define DOCTEST_CONFIG_IMPLEMENT_WITH_MAIN -#include "load_construct.hpp" - -TEST_SUITE_BEGIN("load_construct"); - -TEST_CASE("binary_memory_load_construct") -{ - test_memory_load_construct(); -} - -TEST_CASE("portable_binary_memory_load_construct") -{ - test_memory_load_construct(); -} - -TEST_CASE("xml_memory_load_construct") -{ - test_memory_load_construct(); -} - -TEST_CASE("json_memory_load_construct") -{ - test_memory_load_construct(); -} - -TEST_SUITE_END(); diff --git a/lib/cereal-1.3.0/unittests/load_construct.hpp b/lib/cereal-1.3.0/unittests/load_construct.hpp deleted file mode 100644 index 09a18faff..000000000 --- a/lib/cereal-1.3.0/unittests/load_construct.hpp +++ /dev/null @@ -1,303 +0,0 @@ -/* - Copyright (c) 2014, Randolph Voorhies, Shane Grant - All rights reserved. - - Redistribution and use in source and binary forms, with or without - modification, are permitted provided that the following conditions are met: - * Redistributions of source code must retain the above copyright - notice, this list of conditions and the following disclaimer. - * Redistributions in binary form must reproduce the above copyright - notice, this list of conditions and the following disclaimer in the - documentation and/or other materials provided with the distribution. - * Neither the name of cereal nor the - names of its contributors may be used to endorse or promote products - derived from this software without specific prior written permission. - - THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND - ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED - WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE - DISCLAIMED. IN NO EVENT SHALL RANDOLPH VOORHIES AND SHANE GRANT BE LIABLE FOR ANY - DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES - (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; - LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND - ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT - (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS - SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. -*/ -#ifndef CEREAL_TEST_LOAD_CONSTRUCT_H_ -#define CEREAL_TEST_LOAD_CONSTRUCT_H_ -#include "common.hpp" - -struct OneLA -{ - OneLA( int xx ) : x( xx ) {} - - int x; - - template - void serialize( Archive & ar ) - { ar( x ); } - - template - static void load_and_construct( Archive & ar, cereal::construct & construct ) - { - int xx; - ar( xx ); - construct( xx ); - } - - bool operator==( OneLA const & other ) const - { return x == other.x; } -}; - -std::ostream& operator<<(std::ostream& os, OneLA const & s) -{ - os << "[" << s.x << "]"; - return os; -} - -struct OneLAVersioned -{ - OneLAVersioned( int xx ) : x( xx ), v() {} - OneLAVersioned( int xx, int vv ) : x( xx ), v( vv ) {} - - int x; - std::uint32_t v; - - template - void serialize( Archive & ar, const std::uint32_t version ) - { ar( x ); v = version; } - - template - static void load_and_construct( Archive & ar, cereal::construct & construct, const std::uint32_t version ) - { - int xx; - ar( xx ); - construct( xx, version ); - } - - bool operator==( OneLAVersioned const & other ) const - { return x == other.x; } -}; - -std::ostream& operator<<(std::ostream& os, OneLAVersioned const & s) -{ - os << "[" << s.x << "]"; - return os; -} - -CEREAL_CLASS_VERSION( OneLAVersioned, 13 ) - -struct TwoLA -{ - TwoLA( int xx ) : x( xx ) {} - - int x; - - template - void serialize( Archive & ar ) - { ar( x ); } - - bool operator==( TwoLA const & other ) const - { return x == other.x; } -}; - -std::ostream& operator<<(std::ostream& os, TwoLA const & s) -{ - os << "[" << s.x << "]"; - return os; -} - -namespace cereal -{ - template <> - struct LoadAndConstruct - { - template - static void load_and_construct( Archive & ar, cereal::construct & construct ) - { - int xx; - ar( xx ); - construct( xx ); - } - }; -} - -struct TwoLAVersioned -{ - TwoLAVersioned( int xx ) : x( xx ), v() {} - TwoLAVersioned( int xx, int vv ) : x( xx ), v( vv ) {} - - int x; - std::uint32_t v; - - template - void serialize( Archive & ar, const std::uint32_t version ) - { ar( x ); v = version; } - - bool operator==( TwoLAVersioned const & other ) const - { return x == other.x; } -}; - -std::ostream& operator<<(std::ostream& os, TwoLAVersioned const & s) -{ - os << "[" << s.x << "]"; - return os; -} - -namespace cereal -{ - template <> - struct LoadAndConstruct - { - template - static void load_and_construct( Archive & ar, cereal::construct & construct, const std::uint32_t version ) - { - int xx; - ar( xx ); - construct( xx, version ); - } - }; -} - -CEREAL_CLASS_VERSION( TwoLAVersioned, 1 ) - -struct ThreeLA : std::enable_shared_from_this -{ - ThreeLA( int xx ) : x( xx ) {} - - int x; - - template - void serialize( Archive & ar ) - { ar( x ); } - - bool operator==( ThreeLA const & other ) const - { return x == other.x; } - - template - static void load_and_construct( Archive & ar, cereal::construct & construct ) - { - int xx; - ar( xx ); - construct( xx ); - } -}; - -std::ostream& operator<<(std::ostream& os, ThreeLA const & s) -{ - os << "[" << s.x << "]"; - return os; -} - -template -void test_memory_load_construct() -{ - std::random_device rd; - std::mt19937 gen(rd()); - - for(int ii=0; ii<100; ++ii) - { - auto o_shared1 = std::make_shared( random_value(gen) ); - auto o_shared2 = std::make_shared( random_value(gen) ); - std::unique_ptr o_unique1( new OneLA( random_value(gen) ) ); - std::unique_ptr o_unique2( new TwoLA( random_value(gen) ) ); - auto o_shared3 = std::make_shared( random_value(gen) ); - auto o_shared1v = std::make_shared( random_value(gen) ); - auto o_shared2v = std::make_shared( random_value(gen) ); - - auto o_constShared1 = std::make_shared( random_value(gen) ); // issue 417 - auto o_constShared2 = std::make_shared( random_value(gen) ); - std::unique_ptr o_constUnique1( new OneLA( random_value(gen) ) ); - std::unique_ptr o_constUnique2( new TwoLA( random_value(gen) ) ); - auto o_constShared3 = std::make_shared( random_value(gen) ); - auto o_constShared1v = std::make_shared( random_value(gen) ); - auto o_constShared2v = std::make_shared( random_value(gen) ); - - std::ostringstream os; - { - OArchive oar(os); - - oar( o_shared1 ); - oar( o_shared2 ); - oar( o_unique1 ); - oar( o_unique2 ); - oar( o_shared3 ); - oar( o_shared1v ); - oar( o_shared2v ); - oar( o_constShared1 ); - oar( o_constShared2 ); - oar( o_constUnique1 ); - oar( o_constUnique2 ); - oar( o_constShared3 ); - oar( o_constShared1v ); - oar( o_constShared2v ); - } - - o_shared3->shared_from_this(); // tests github issue #68 - o_constShared3->shared_from_this(); - - decltype(o_shared1) i_shared1; - decltype(o_shared2) i_shared2; - decltype(o_unique1) i_unique1; - decltype(o_unique2) i_unique2; - decltype(o_shared3) i_shared3; - decltype(o_shared1v) i_shared1v; - decltype(o_shared2v) i_shared2v; - decltype(o_constShared1) i_constShared1; - decltype(o_constShared2) i_constShared2; - decltype(o_constUnique1) i_constUnique1; - decltype(o_constUnique2) i_constUnique2; - decltype(o_constShared3) i_constShared3; - decltype(o_constShared1v) i_constShared1v; - decltype(o_constShared2v) i_constShared2v; - - std::istringstream is(os.str()); - { - IArchive iar(is); - - iar( i_shared1 ); - iar( i_shared2 ); - iar( i_unique1 ); - iar( i_unique2 ); - iar( i_shared3 ); - iar( i_shared1v ); - iar( i_shared2v ); - iar( i_constShared1 ); - iar( i_constShared2 ); - iar( i_constUnique1 ); - iar( i_constUnique2 ); - iar( i_constShared3 ); - iar( i_constShared1v ); - iar( i_constShared2v ); - } - - CHECK_EQ( *o_shared1, *i_shared1 ); - CHECK_EQ( *o_shared2, *i_shared2 ); - CHECK_EQ( *o_unique1, *i_unique1 ); - CHECK_EQ( *o_unique2, *i_unique2 ); - CHECK_EQ( *o_shared3, *i_shared3 ); - CHECK_EQ( *o_shared1v, *i_shared1v ); - CHECK_EQ(i_shared1v->v, 13u); - CHECK_EQ( *o_shared2v, *i_shared2v ); - CHECK_EQ(i_shared2v->v, 1u); - - auto i_shared3_2 = i_shared3->shared_from_this(); - CHECK_EQ( *o_shared3, *i_shared3_2 ); - - CHECK_EQ( *o_constShared1, *i_constShared1 ); - CHECK_EQ( *o_constShared2, *i_constShared2 ); - CHECK_EQ( *o_constUnique1, *i_constUnique1 ); - CHECK_EQ( *o_constUnique2, *i_constUnique2 ); - CHECK_EQ( *o_constShared3, *i_constShared3 ); - CHECK_EQ( *o_constShared1v, *i_constShared1v ); - CHECK_EQ(i_constShared1v->v, 13u); - CHECK_EQ( *o_constShared2v, *i_constShared2v ); - CHECK_EQ(i_constShared2v->v, 1u); - - auto i_constShared3_2 = i_constShared3->shared_from_this(); - CHECK_EQ( *o_constShared3, *i_constShared3_2 ); - } -} - -#endif // CEREAL_TEST_LOAD_CONSTRUCT_H_ diff --git a/lib/cereal-1.3.0/unittests/map.cpp b/lib/cereal-1.3.0/unittests/map.cpp deleted file mode 100644 index c5b6a4072..000000000 --- a/lib/cereal-1.3.0/unittests/map.cpp +++ /dev/null @@ -1,72 +0,0 @@ -/* - Copyright (c) 2014, Randolph Voorhies, Shane Grant - All rights reserved. - - Redistribution and use in source and binary forms, with or without - modification, are permitted provided that the following conditions are met: - * Redistributions of source code must retain the above copyright - notice, this list of conditions and the following disclaimer. - * Redistributions in binary form must reproduce the above copyright - notice, this list of conditions and the following disclaimer in the - documentation and/or other materials provided with the distribution. - * Neither the name of cereal nor the - names of its contributors may be used to endorse or promote products - derived from this software without specific prior written permission. - - THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND - ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED - WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE - DISCLAIMED. IN NO EVENT SHALL RANDOLPH VOORHIES AND SHANE GRANT BE LIABLE FOR ANY - DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES - (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; - LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND - ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT - (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS - SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. -*/ -#define DOCTEST_CONFIG_IMPLEMENT_WITH_MAIN -#include "map.hpp" - -TEST_SUITE_BEGIN("map"); - -TEST_CASE("binary_map") -{ - test_map(); -} - -TEST_CASE("portable_binary_map") -{ - test_map(); -} - -TEST_CASE("xml_map") -{ - test_map(); -} - -TEST_CASE("json_map") -{ - test_map(); -} - -TEST_CASE("binary_map_memory") -{ - test_map_memory(); -} - -TEST_CASE("portable_binary_map_memory") -{ - test_map_memory(); -} - -TEST_CASE("xml_map_memory") -{ - test_map_memory(); -} - -TEST_CASE("json_map_memory") -{ - test_map_memory(); -} - -TEST_SUITE_END(); diff --git a/lib/cereal-1.3.0/unittests/map.hpp b/lib/cereal-1.3.0/unittests/map.hpp deleted file mode 100644 index 20b7c6222..000000000 --- a/lib/cereal-1.3.0/unittests/map.hpp +++ /dev/null @@ -1,169 +0,0 @@ -/* - Copyright (c) 2014, Randolph Voorhies, Shane Grant - All rights reserved. - - Redistribution and use in source and binary forms, with or without - modification, are permitted provided that the following conditions are met: - * Redistributions of source code must retain the above copyright - notice, this list of conditions and the following disclaimer. - * Redistributions in binary form must reproduce the above copyright - notice, this list of conditions and the following disclaimer in the - documentation and/or other materials provided with the distribution. - * Neither the name of cereal nor the - names of its contributors may be used to endorse or promote products - derived from this software without specific prior written permission. - - THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND - ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED - WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE - DISCLAIMED. IN NO EVENT SHALL RANDOLPH VOORHIES AND SHANE GRANT BE LIABLE FOR ANY - DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES - (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; - LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND - ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT - (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS - SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. -*/ -#ifndef CEREAL_TEST_MAP_H_ -#define CEREAL_TEST_MAP_H_ -#include "common.hpp" - -template inline -void test_map() -{ - std::random_device rd; - std::mt19937 gen(rd()); - - for(int ii=0; ii<100; ++ii) - { - std::map> o_vectormap; - for(int j=0; j<10; ++j) - { - size_t id = random_value(gen); - for(int k=0; k<100; ++k) - o_vectormap[id].emplace_back(random_value(gen), random_value(gen)); - } - - std::map o_podmap; - for(int j=0; j<100; ++j) - o_podmap.insert({random_value(gen), random_value(gen)}); - - std::map o_isermap; - for(int j=0; j<100; ++j) - o_isermap.insert({random_value(gen), { random_value(gen), random_value(gen) }}); - - std::map o_isplmap; - for(int j=0; j<100; ++j) - o_isplmap.insert({random_value(gen), { random_value(gen), random_value(gen) }}); - - std::map o_esermap; - for(int j=0; j<100; ++j) - o_esermap.insert({random_value(gen), { random_value(gen), random_value(gen) }}); - - std::map o_esplmap; - for(int j=0; j<100; ++j) - o_esplmap.insert({random_value(gen), { random_value(gen), random_value(gen) }}); - - std::ostringstream os; - { - OArchive oar(os); - - oar(o_vectormap); - oar(o_podmap); - oar(o_isermap); - oar(o_isplmap); - oar(o_esermap); - oar(o_esplmap); - } - - std::map> i_vectormap; - std::map i_podmap; - std::map i_isermap; - std::map i_isplmap; - std::map i_esermap; - std::map i_esplmap; - - std::istringstream is(os.str()); - { - IArchive iar(is); - - iar(i_vectormap); - iar(i_podmap); - iar(i_isermap); - iar(i_isplmap); - iar(i_esermap); - iar(i_esplmap); - } - - CHECK_EQ(i_vectormap.size(), o_vectormap.size()); - auto o_v_it = o_vectormap.begin(); - auto i_v_it = i_vectormap.begin(); - for(;o_v_it != o_vectormap.end(); ++o_v_it, ++i_v_it) - { - CHECK_EQ(i_v_it->second.size(), o_v_it->second.size()); - check_collection(i_v_it->second, o_v_it->second); - } - - check_collection(i_podmap, o_podmap); - check_collection(i_isermap, o_isermap); - check_collection(i_isplmap, o_isplmap); - check_collection(i_esermap, o_esermap); - check_collection(i_esplmap, o_esplmap); - } -} - -template inline -void test_map_memory() -{ - std::random_device rd; - std::mt19937 gen(rd()); - - for(int ii=0; ii<100; ++ii) - { - std::map> o_uniqueptrMap; - std::map> o_sharedptrMap; - - for(int j=0; j<100; ++j) - { - #ifdef CEREAL_OLDER_GCC - o_uniqueptrMap.insert( std::make_pair(random_value(gen), std::unique_ptr( new int( random_value(gen) ) )) ); - o_sharedptrMap.insert( std::make_pair(random_value(gen), std::make_shared( random_value(gen) )) ); - #else // NOT CEREAL_OLDER_GCC - o_uniqueptrMap.emplace( random_value(gen), std::unique_ptr( new int( random_value(gen) ) ) ); - o_sharedptrMap.emplace( random_value(gen), std::make_shared( random_value(gen) ) ); - #endif // NOT CEREAL_OLDER_GCC - } - - std::ostringstream os; - { - OArchive oar(os); - - oar( o_uniqueptrMap ); - oar( o_sharedptrMap ); - } - - decltype( o_uniqueptrMap ) i_uniqueptrMap; - decltype( o_sharedptrMap ) i_sharedptrMap; - - std::istringstream is(os.str()); - { - IArchive iar(is); - - iar( i_uniqueptrMap ); - iar( i_sharedptrMap ); - } - - CHECK_EQ(o_sharedptrMap.size(), i_sharedptrMap.size()); - CHECK_EQ(o_uniqueptrMap.size(), i_uniqueptrMap.size()); - - auto o_v_it = o_uniqueptrMap.begin(); - auto i_v_it = i_uniqueptrMap.begin(); - for(;o_v_it != o_uniqueptrMap.end(); ++o_v_it, ++i_v_it) - { - CHECK_EQ(i_v_it->first, o_v_it->first); - CHECK_EQ(*i_v_it->second, *o_v_it->second); - } - } -} - -#endif // CEREAL_TEST_MAP_H_ diff --git a/lib/cereal-1.3.0/unittests/memory.cpp b/lib/cereal-1.3.0/unittests/memory.cpp deleted file mode 100644 index 578535302..000000000 --- a/lib/cereal-1.3.0/unittests/memory.cpp +++ /dev/null @@ -1,72 +0,0 @@ -/* - Copyright (c) 2014, Randolph Voorhies, Shane Grant - All rights reserved. - - Redistribution and use in source and binary forms, with or without - modification, are permitted provided that the following conditions are met: - * Redistributions of source code must retain the above copyright - notice, this list of conditions and the following disclaimer. - * Redistributions in binary form must reproduce the above copyright - notice, this list of conditions and the following disclaimer in the - documentation and/or other materials provided with the distribution. - * Neither the name of cereal nor the - names of its contributors may be used to endorse or promote products - derived from this software without specific prior written permission. - - THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND - ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED - WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE - DISCLAIMED. IN NO EVENT SHALL RANDOLPH VOORHIES AND SHANE GRANT BE LIABLE FOR ANY - DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES - (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; - LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND - ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT - (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS - SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. -*/ -#define DOCTEST_CONFIG_IMPLEMENT_WITH_MAIN -#include "memory.hpp" - -TEST_SUITE_BEGIN("memory"); - -TEST_CASE("binary_memory") -{ - test_memory(); -} - -TEST_CASE("portable_binary_memory") -{ - test_memory(); -} - -TEST_CASE("xml_memory") -{ - test_memory(); -} - -TEST_CASE("json_memory") -{ - test_memory(); -} - -TEST_CASE("binary_default_construction") -{ - test_default_construction(); -} - -TEST_CASE("portable_binary_default_construction") -{ - test_default_construction(); -} - -TEST_CASE("xml_default_construction") -{ - test_default_construction(); -} - -TEST_CASE("json_default_construction") -{ - test_default_construction(); -} - -TEST_SUITE_END(); diff --git a/lib/cereal-1.3.0/unittests/memory.hpp b/lib/cereal-1.3.0/unittests/memory.hpp deleted file mode 100644 index f43fbb2d0..000000000 --- a/lib/cereal-1.3.0/unittests/memory.hpp +++ /dev/null @@ -1,148 +0,0 @@ -/* - Copyright (c) 2014, Randolph Voorhies, Shane Grant - All rights reserved. - - Redistribution and use in source and binary forms, with or without - modification, are permitted provided that the following conditions are met: - * Redistributions of source code must retain the above copyright - notice, this list of conditions and the following disclaimer. - * Redistributions in binary form must reproduce the above copyright - notice, this list of conditions and the following disclaimer in the - documentation and/or other materials provided with the distribution. - * Neither the name of cereal nor the - names of its contributors may be used to endorse or promote products - derived from this software without specific prior written permission. - - THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND - ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED - WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE - DISCLAIMED. IN NO EVENT SHALL RANDOLPH VOORHIES AND SHANE GRANT BE LIABLE FOR ANY - DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES - (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; - LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND - ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT - (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS - SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. -*/ -#ifndef CEREAL_TEST_MEMORY_H_ -#define CEREAL_TEST_MEMORY_H_ -#include "common.hpp" - -template inline -void test_memory() -{ - std::random_device rd; - std::mt19937 gen(rd()); - - for(int ii=0; ii<100; ++ii) - { - std::shared_ptr o_xptr1 = std::make_shared(random_value(gen)); - std::shared_ptr o_xptr2 = o_xptr1; - std::shared_ptr o_xptr3 = o_xptr1; - std::shared_ptr o_yptr1 = std::make_shared(random_value(gen)); - std::shared_ptr o_yptr2 = o_yptr1; - std::shared_ptr o_nullptr1; - std::shared_ptr o_nullptr2; - - std::unique_ptr o_zptr1(new int(random_value(gen))); - std::unique_ptr o_zptr2(new int(random_value(gen))); - std::unique_ptr o_nullptr3; - - std::ostringstream os; - { - OArchive oar(os); - - oar( o_xptr1, o_xptr2, o_xptr3 ); - oar( o_yptr1, o_yptr2 ); - oar( o_nullptr1, o_nullptr2 ); - - oar( o_zptr1, o_zptr2 ); - oar( o_nullptr3 ); - } - - std::shared_ptr i_xptr1; - std::shared_ptr i_xptr2; - std::shared_ptr i_xptr3; - std::shared_ptr i_yptr1; - std::shared_ptr i_yptr2; - std::shared_ptr i_nullptr1; - std::shared_ptr i_nullptr2; - - std::unique_ptr i_zptr1; - std::unique_ptr i_zptr2; - std::unique_ptr i_nullptr3; - - std::istringstream is(os.str()); - { - IArchive iar(is); - - iar( i_xptr1, i_xptr2, i_xptr3 ); - iar( i_yptr1, i_yptr2 ); - iar( i_nullptr1, i_nullptr2 ); - - iar( i_zptr1, i_zptr2 ); - iar( i_nullptr3 ); - } - - CHECK_EQ(o_xptr1.get(), o_xptr2.get()); - CHECK_EQ(o_xptr1.get(), o_xptr3.get()); - CHECK_EQ(i_xptr1.get(), i_xptr2.get()); - CHECK_EQ(i_xptr1.get(), i_xptr3.get()); - CHECK_EQ(*i_xptr1, *i_xptr2); - CHECK_EQ(*i_xptr1, *i_xptr3); - - CHECK_EQ(o_yptr1.get(), o_yptr2.get()); - CHECK_EQ(i_yptr1.get(), i_yptr2.get()); - CHECK_EQ(*i_yptr1, *i_yptr2); - CHECK_UNARY_FALSE(i_nullptr1); - CHECK_UNARY_FALSE(i_nullptr2); - - CHECK_EQ(*i_xptr1, *o_xptr1); - CHECK_EQ(*i_xptr2, *o_xptr2); - CHECK_EQ(*i_xptr3, *o_xptr3); - - CHECK_EQ(*i_zptr1, *o_zptr1); - CHECK_EQ(*i_zptr2, *o_zptr2); - CHECK_UNARY_FALSE(i_nullptr3); - } -} - -class TestClass -{ - public: - TestClass(int v) : x(v) { } - int x; - - private: - friend class cereal::access; - TestClass() = default; - - template - void serialize(Archive & ar) { ar(x); } -}; - -template inline -void test_default_construction() -{ - auto o_ptr = std::make_shared(1); - auto o_ptr2 = std::make_shared(1); - std::shared_ptr i_ptr; - std::shared_ptr i_ptr2; - - std::ostringstream os; - { - OArchive oar(os); - oar(o_ptr); - oar(o_ptr2); - } - { - std::istringstream is(os.str()); - IArchive iar(is); - iar(i_ptr); - iar(i_ptr2); - } - CHECK_EQ(o_ptr->x, i_ptr->x); - CHECK_EQ(o_ptr2->x, i_ptr2->x); -} - -#endif // CEREAL_TEST_LOAD_CONSTRUCT_H_ diff --git a/lib/cereal-1.3.0/unittests/memory_cycles.cpp b/lib/cereal-1.3.0/unittests/memory_cycles.cpp deleted file mode 100644 index b4f338da6..000000000 --- a/lib/cereal-1.3.0/unittests/memory_cycles.cpp +++ /dev/null @@ -1,52 +0,0 @@ -/* - Copyright (c) 2014, Randolph Voorhies, Shane Grant - All rights reserved. - - Redistribution and use in source and binary forms, with or without - modification, are permitted provided that the following conditions are met: - * Redistributions of source code must retain the above copyright - notice, this list of conditions and the following disclaimer. - * Redistributions in binary form must reproduce the above copyright - notice, this list of conditions and the following disclaimer in the - documentation and/or other materials provided with the distribution. - * Neither the name of cereal nor the - names of its contributors may be used to endorse or promote products - derived from this software without specific prior written permission. - - THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND - ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED - WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE - DISCLAIMED. IN NO EVENT SHALL RANDOLPH VOORHIES AND SHANE GRANT BE LIABLE FOR ANY - DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES - (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; - LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND - ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT - (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS - SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. -*/ -#define DOCTEST_CONFIG_IMPLEMENT_WITH_MAIN -#include "memory_cycles.hpp" - -TEST_SUITE_BEGIN("memory_cycles"); - -TEST_CASE("binary_memory_cycles") -{ - test_memory_cycles(); -} - -TEST_CASE("portable_binary_memory_cycles") -{ - test_memory_cycles(); -} - -TEST_CASE("xml_memory_cycles") -{ - test_memory_cycles(); -} - -TEST_CASE("json_memory_cycles") -{ - test_memory_cycles(); -} - -TEST_SUITE_END(); diff --git a/lib/cereal-1.3.0/unittests/memory_cycles.hpp b/lib/cereal-1.3.0/unittests/memory_cycles.hpp deleted file mode 100644 index 9009723ae..000000000 --- a/lib/cereal-1.3.0/unittests/memory_cycles.hpp +++ /dev/null @@ -1,142 +0,0 @@ -/* - Copyright (c) 2014, Randolph Voorhies, Shane Grant - All rights reserved. - - Redistribution and use in source and binary forms, with or without - modification, are permitted provided that the following conditions are met: - * Redistributions of source code must retain the above copyright - notice, this list of conditions and the following disclaimer. - * Redistributions in binary form must reproduce the above copyright - notice, this list of conditions and the following disclaimer in the - documentation and/or other materials provided with the distribution. - * Neither the name of cereal nor the - names of its contributors may be used to endorse or promote products - derived from this software without specific prior written permission. - - THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND - ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED - WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE - DISCLAIMED. IN NO EVENT SHALL RANDOLPH VOORHIES AND SHANE GRANT BE LIABLE FOR ANY - DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES - (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; - LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND - ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT - (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS - SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. -*/ -#ifndef CEREAL_TEST_MEMORY_CYCLES_H_ -#define CEREAL_TEST_MEMORY_CYCLES_H_ -#include "common.hpp" - -struct MemoryCycle -{ - MemoryCycle() = default; - - MemoryCycle( int v ) : - value( v ) - { } - - int value; - std::weak_ptr ptr; - - bool operator==( MemoryCycle const & other ) const - { - return value == other.value && ptr.lock() == other.ptr.lock(); - } - - template - void serialize( Archive & ar ) - { - ar( value, ptr ); - } -}; - -std::ostream& operator<<(std::ostream& os, MemoryCycle const & s) -{ - os << "[value: " << s.value << " ptr: " << s.ptr.lock() << "]"; - return os; -} - -class MemoryCycleLoadAndConstruct -{ - public: - MemoryCycleLoadAndConstruct( int v ) : - value( v ) - { } - - MemoryCycleLoadAndConstruct( int v, - std::weak_ptr p ) : - value( v ), - ptr( p ) - { } - - bool operator==( MemoryCycleLoadAndConstruct const & other ) const - { - return value == other.value && ptr.lock() == other.ptr.lock(); - } - - template - void serialize( Archive & ar ) - { - ar( value, ptr ); - } - - template - static void load_and_construct( Archive & ar, cereal::construct & construct ) - { - int val; - std::weak_ptr p; - - ar( val, p ); - construct( val, p ); - } - - int value; - std::weak_ptr ptr; -}; - -std::ostream& operator<<(std::ostream& os, MemoryCycleLoadAndConstruct const & s) -{ - os << "[value: " << s.value << " ptr: " << s.ptr.lock() << "]"; - return os; -} - -template inline -void test_memory_cycles() -{ - std::random_device rd; - std::mt19937 gen(rd()); - - for(int ii=0; ii<100; ++ii) - { - auto o_ptr1 = std::make_shared( random_value(gen) ); - o_ptr1->ptr = o_ptr1; - auto o_ptr2 = std::make_shared( random_value(gen) ); - o_ptr2->ptr = o_ptr2; - - std::ostringstream os; - { - OArchive oar(os); - - oar( o_ptr1 ); - oar( o_ptr2 ); - } - - decltype(o_ptr1) i_ptr1; - decltype(o_ptr2) i_ptr2; - - std::istringstream is(os.str()); - { - IArchive iar(is); - - iar( i_ptr1 ); - iar( i_ptr2 ); - } - - CHECK_EQ( o_ptr1->value, i_ptr1->value ); - CHECK_EQ( i_ptr1.get(), i_ptr1->ptr.lock().get() ); - CHECK_EQ( o_ptr2->value, i_ptr2->value ); - CHECK_EQ( i_ptr2.get(), i_ptr2->ptr.lock().get() ); - } -} -#endif // CEREAL_TEST_MEMORY_CYCLES_H_ diff --git a/lib/cereal-1.3.0/unittests/multimap.cpp b/lib/cereal-1.3.0/unittests/multimap.cpp deleted file mode 100644 index ebe6fdb9d..000000000 --- a/lib/cereal-1.3.0/unittests/multimap.cpp +++ /dev/null @@ -1,52 +0,0 @@ -/* - Copyright (c) 2014, Randolph Voorhies, Shane Grant - All rights reserved. - - Redistribution and use in source and binary forms, with or without - modification, are permitted provided that the following conditions are met: - * Redistributions of source code must retain the above copyright - notice, this list of conditions and the following disclaimer. - * Redistributions in binary form must reproduce the above copyright - notice, this list of conditions and the following disclaimer in the - documentation and/or other materials provided with the distribution. - * Neither the name of cereal nor the - names of its contributors may be used to endorse or promote products - derived from this software without specific prior written permission. - - THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND - ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED - WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE - DISCLAIMED. IN NO EVENT SHALL RANDOLPH VOORHIES AND SHANE GRANT BE LIABLE FOR ANY - DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES - (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; - LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND - ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT - (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS - SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. -*/ -#define DOCTEST_CONFIG_IMPLEMENT_WITH_MAIN -#include "multimap.hpp" - -TEST_SUITE_BEGIN("multimap"); - -TEST_CASE("binary_multimap") -{ - test_multimap(); -} - -TEST_CASE("portable_binary_multimap") -{ - test_multimap(); -} - -TEST_CASE("xml_multimap") -{ - test_multimap(); -} - -TEST_CASE("json_multimap") -{ - test_multimap(); -} - -TEST_SUITE_END(); diff --git a/lib/cereal-1.3.0/unittests/multimap.hpp b/lib/cereal-1.3.0/unittests/multimap.hpp deleted file mode 100644 index 142676942..000000000 --- a/lib/cereal-1.3.0/unittests/multimap.hpp +++ /dev/null @@ -1,129 +0,0 @@ -/* - Copyright (c) 2014, Randolph Voorhies, Shane Grant - All rights reserved. - - Redistribution and use in source and binary forms, with or without - modification, are permitted provided that the following conditions are met: - * Redistributions of source code must retain the above copyright - notice, this list of conditions and the following disclaimer. - * Redistributions in binary form must reproduce the above copyright - notice, this list of conditions and the following disclaimer in the - documentation and/or other materials provided with the distribution. - * Neither the name of cereal nor the - names of its contributors may be used to endorse or promote products - derived from this software without specific prior written permission. - - THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND - ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED - WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE - DISCLAIMED. IN NO EVENT SHALL RANDOLPH VOORHIES AND SHANE GRANT BE LIABLE FOR ANY - DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES - (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; - LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND - ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT - (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS - SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. -*/ -#ifndef CEREAL_TEST_MULTIMAP_H_ -#define CEREAL_TEST_MULTIMAP_H_ -#include "common.hpp" - -template inline -void test_multimap() -{ - std::random_device rd; - std::mt19937 gen(rd()); - - for(int ii=0; ii<100; ++ii) - { - std::multimap o_podmultimap; - for(int j=0; j<100; ++j) - { - auto key = random_value(gen); - o_podmultimap.insert({key, random_value(gen)}); - o_podmultimap.insert({key, random_value(gen)}); - } - - std::multimap o_isermultimap; - for(int j=0; j<100; ++j) - { - auto key = random_value(gen); - o_isermultimap.insert({key, { random_value(gen), random_value(gen) }}); - o_isermultimap.insert({key, { random_value(gen), random_value(gen) }}); - } - - std::multimap o_isplmultimap; - for(int j=0; j<100; ++j) - { - auto key = random_value(gen); - o_isplmultimap.insert({key, { random_value(gen), random_value(gen) }}); - o_isplmultimap.insert({key, { random_value(gen), random_value(gen) }}); - } - - std::multimap o_esermultimap; - for(int j=0; j<100; ++j) - { - auto key = random_value(gen); - o_esermultimap.insert({key, { random_value(gen), random_value(gen) }}); - o_esermultimap.insert({key, { random_value(gen), random_value(gen) }}); - } - - std::multimap o_esplmultimap; - for(int j=0; j<100; ++j) - { - auto key = random_value(gen); - o_esplmultimap.insert({key, { random_value(gen), random_value(gen) }}); - o_esplmultimap.insert({key, { random_value(gen), random_value(gen) }}); - } - - std::ostringstream os; - { - OArchive oar(os); - - oar(o_podmultimap); - oar(o_isermultimap); - oar(o_isplmultimap); - oar(o_esermultimap); - oar(o_esplmultimap); - } - - std::multimap i_podmultimap; - std::multimap i_isermultimap; - std::multimap i_isplmultimap; - std::multimap i_esermultimap; - std::multimap i_esplmultimap; - - std::istringstream is(os.str()); - { - IArchive iar(is); - - iar(i_podmultimap); - iar(i_isermultimap); - iar(i_isplmultimap); - iar(i_esermultimap); - iar(i_esplmultimap); - } - -#define MULTIMAP_CHECK(InMap, OutMap) \ - for( auto & pair : OutMap ) \ - { \ - auto const count = InMap.count( pair.first ); \ - CHECK_EQ( count, OutMap.count( pair.first ) ); \ - auto find = InMap.find( pair.first ); \ - bool found = false; \ - for( size_t i = 0; i < count; ++i, ++find ) \ - found |= find->second == pair.second; \ - CHECK_UNARY( found ); \ - } - - MULTIMAP_CHECK( i_podmultimap, o_podmultimap ); - MULTIMAP_CHECK( i_isermultimap, o_isermultimap ); - MULTIMAP_CHECK( i_isplmultimap, o_isplmultimap ); - MULTIMAP_CHECK( i_esermultimap, o_esermultimap ); - MULTIMAP_CHECK( i_esplmultimap, o_esplmultimap ); - -#undef MULTIMAP_CHECK - } -} - -#endif // CEREAL_TEST_MULTIMAP_H_ diff --git a/lib/cereal-1.3.0/unittests/multiset.cpp b/lib/cereal-1.3.0/unittests/multiset.cpp deleted file mode 100644 index 2e71a7df9..000000000 --- a/lib/cereal-1.3.0/unittests/multiset.cpp +++ /dev/null @@ -1,52 +0,0 @@ -/* - Copyright (c) 2014, Randolph Voorhies, Shane Grant - All rights reserved. - - Redistribution and use in source and binary forms, with or without - modification, are permitted provided that the following conditions are met: - * Redistributions of source code must retain the above copyright - notice, this list of conditions and the following disclaimer. - * Redistributions in binary form must reproduce the above copyright - notice, this list of conditions and the following disclaimer in the - documentation and/or other materials provided with the distribution. - * Neither the name of cereal nor the - names of its contributors may be used to endorse or promote products - derived from this software without specific prior written permission. - - THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND - ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED - WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE - DISCLAIMED. IN NO EVENT SHALL RANDOLPH VOORHIES AND SHANE GRANT BE LIABLE FOR ANY - DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES - (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; - LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND - ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT - (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS - SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. -*/ -#define DOCTEST_CONFIG_IMPLEMENT_WITH_MAIN -#include "multiset.hpp" - -TEST_SUITE_BEGIN("multiset"); - -TEST_CASE("binary_multiset") -{ - test_multiset(); -} - -TEST_CASE("portable_binary_multiset") -{ - test_multiset(); -} - -TEST_CASE("xml_multiset") -{ - test_multiset(); -} - -TEST_CASE("json_multiset") -{ - test_multiset(); -} - -TEST_SUITE_END(); diff --git a/lib/cereal-1.3.0/unittests/multiset.hpp b/lib/cereal-1.3.0/unittests/multiset.hpp deleted file mode 100644 index 89ad7a1e0..000000000 --- a/lib/cereal-1.3.0/unittests/multiset.hpp +++ /dev/null @@ -1,134 +0,0 @@ -/* - Copyright (c) 2014, Randolph Voorhies, Shane Grant - All rights reserved. - - Redistribution and use in source and binary forms, with or without - modification, are permitted provided that the following conditions are met: - * Redistributions of source code must retain the above copyright - notice, this list of conditions and the following disclaimer. - * Redistributions in binary form must reproduce the above copyright - notice, this list of conditions and the following disclaimer in the - documentation and/or other materials provided with the distribution. - * Neither the name of cereal nor the - names of its contributors may be used to endorse or promote products - derived from this software without specific prior written permission. - - THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND - ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED - WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE - DISCLAIMED. IN NO EVENT SHALL RANDOLPH VOORHIES AND SHANE GRANT BE LIABLE FOR ANY - DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES - (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; - LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND - ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT - (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS - SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. -*/ -#ifndef CEREAL_TEST_MULTISET_H_ -#define CEREAL_TEST_MULTISET_H_ -#include "common.hpp" - -template inline -void test_multiset() -{ - std::random_device rd; - std::mt19937 gen(rd()); - - for(int ii=0; ii<100; ++ii) - { - std::multiset o_podmultiset; - for(int j=0; j<100; ++j) - { - int value = random_value(gen); - o_podmultiset.insert(value); - o_podmultiset.insert(value); - } - - std::multiset o_isermultiset; - for(int j=0; j<100; ++j) - { - StructInternalSerialize value = { random_value(gen), random_value(gen) }; - o_isermultiset.insert(value); - o_isermultiset.insert(value); - } - - std::multiset o_isplmultiset; - for(int j=0; j<100; ++j) - { - StructInternalSplit value = { random_value(gen), random_value(gen) }; - o_isplmultiset.insert(value); - o_isplmultiset.insert(value); - } - - std::multiset o_esermultiset; - for(int j=0; j<100; ++j) - { - StructExternalSerialize value = { random_value(gen), random_value(gen) }; - o_esermultiset.insert(value); - o_esermultiset.insert(value); - } - - std::multiset o_esplmultiset; - for(int j=0; j<100; ++j) - { - StructExternalSplit value = { random_value(gen), random_value(gen) }; - o_esplmultiset.insert(value); - o_esplmultiset.insert(value); - } - - std::ostringstream os; - { - OArchive oar(os); - - oar(o_podmultiset); - oar(o_isermultiset); - oar(o_isplmultiset); - oar(o_esermultiset); - oar(o_esplmultiset); - } - - std::multiset i_podmultiset; - std::multiset i_isermultiset; - std::multiset i_isplmultiset; - std::multiset i_esermultiset; - std::multiset i_esplmultiset; - - std::istringstream is(os.str()); - { - IArchive iar(is); - - iar(i_podmultiset); - iar(i_isermultiset); - iar(i_isplmultiset); - iar(i_esermultiset); - iar(i_esplmultiset); - } - - for(auto const & p : i_podmultiset) - { - CHECK_EQ(o_podmultiset.count(p), i_podmultiset.count(p)); - } - - for(auto const & p : i_isermultiset) - { - CHECK_EQ(o_isermultiset.count(p), i_isermultiset.count(p)); - } - - for(auto const & p : i_isplmultiset) - { - CHECK_EQ(o_isplmultiset.count(p), i_isplmultiset.count(p)); - } - - for(auto const & p : i_esermultiset) - { - CHECK_EQ(o_esermultiset.count(p), i_esermultiset.count(p)); - } - - for(auto const & p : i_esplmultiset) - { - CHECK_EQ(o_esplmultiset.count(p), i_esplmultiset.count(p)); - } - } -} - -#endif // CEREAL_TEST_MULTISET_H_ diff --git a/lib/cereal-1.3.0/unittests/pair.cpp b/lib/cereal-1.3.0/unittests/pair.cpp deleted file mode 100644 index 6b66f892c..000000000 --- a/lib/cereal-1.3.0/unittests/pair.cpp +++ /dev/null @@ -1,51 +0,0 @@ -/* - Copyright (c) 2014, Randolph Voorhies, Shane Grant - All rights reserved. - - Redistribution and use in source and binary forms, with or without - modification, are permitted provided that the following conditions are met: - * Redistributions of source code must retain the above copyright - notice, this list of conditions and the following disclaimer. - * Redistributions in binary form must reproduce the above copyright - notice, this list of conditions and the following disclaimer in the - documentation and/or other materials provided with the distribution. - * Neither the name of cereal nor the - names of its contributors may be used to endorse or promote products - derived from this software without specific prior written permission. - - THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND - ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED - WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE - DISCLAIMED. IN NO EVENT SHALL RANDOLPH VOORHIES AND SHANE GRANT BE LIABLE FOR ANY - DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES - (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; - LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND - ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT - (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS - SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. -*/ -#define DOCTEST_CONFIG_IMPLEMENT_WITH_MAIN -#include "pair.hpp" - -TEST_SUITE_BEGIN("pair"); - -TEST_CASE("binary_pair") -{ - test_pair(); -} - -TEST_CASE("portable_binary_pair") -{ - test_pair(); -} - -TEST_CASE("xml_pair") -{ - test_pair(); -} -TEST_CASE("json_pair") -{ - test_pair(); -} - -TEST_SUITE_END(); diff --git a/lib/cereal-1.3.0/unittests/pair.hpp b/lib/cereal-1.3.0/unittests/pair.hpp deleted file mode 100644 index fe6093178..000000000 --- a/lib/cereal-1.3.0/unittests/pair.hpp +++ /dev/null @@ -1,92 +0,0 @@ -/* - Copyright (c) 2014, Randolph Voorhies, Shane Grant - All rights reserved. - - Redistribution and use in source and binary forms, with or without - modification, are permitted provided that the following conditions are met: - * Redistributions of source code must retain the above copyright - notice, this list of conditions and the following disclaimer. - * Redistributions in binary form must reproduce the above copyright - notice, this list of conditions and the following disclaimer in the - documentation and/or other materials provided with the distribution. - * Neither the name of cereal nor the - names of its contributors may be used to endorse or promote products - derived from this software without specific prior written permission. - - THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND - ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED - WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE - DISCLAIMED. IN NO EVENT SHALL RANDOLPH VOORHIES AND SHANE GRANT BE LIABLE FOR ANY - DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES - (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; - LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND - ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT - (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS - SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. -*/ -#ifndef CEREAL_TEST_PAIR_H_ -#define CEREAL_TEST_PAIR_H_ -#include "common.hpp" - -template inline -void test_pair() -{ - std::random_device rd; - std::mt19937 gen(rd()); - - auto rng = [&](){ return random_value(gen); }; - - for(int ii=0; ii<100; ++ii) - { - std::pair o_podpair = {rng(), rng()}; - std::pair o_iserpair = {{rng(), rng()}, {rng(), rng()}}; - std::pair o_isplpair = {{rng(), rng()}, {rng(), rng()}}; - std::pair o_eserpair = {{rng(), rng()}, {rng(), rng()}}; - std::pair o_esplpair = {{rng(), rng()}, {rng(), rng()}}; - - std::ostringstream os; - { - OArchive oar(os); - - oar(o_podpair); - oar(o_iserpair); - oar(o_isplpair); - oar(o_eserpair); - oar(o_esplpair); - } - - std::pair i_podpair; - std::pair i_iserpair; - std::pair i_isplpair; - std::pair i_eserpair; - std::pair i_esplpair; - - std::istringstream is(os.str()); - { - IArchive iar(is); - - iar(i_podpair); - iar(i_iserpair); - iar(i_isplpair); - iar(i_eserpair); - iar(i_esplpair); - } - - CHECK_EQ( i_podpair.first, o_podpair.first ); - CHECK_EQ( i_podpair.second, o_podpair.second ); - - CHECK_EQ( i_iserpair.first, o_iserpair.first ); - CHECK_EQ( i_iserpair.second, o_iserpair.second ); - - CHECK_EQ( i_isplpair.first, o_isplpair.first ); - CHECK_EQ( i_isplpair.second, o_isplpair.second ); - - CHECK_EQ( i_eserpair.first, o_eserpair.first ); - CHECK_EQ( i_eserpair.second, o_eserpair.second ); - - CHECK_EQ( i_esplpair.first, o_esplpair.first ); - CHECK_EQ( i_esplpair.second, o_esplpair.second ); - } -} - -#endif // CEREAL_TEST_PAIR_H_ diff --git a/lib/cereal-1.3.0/unittests/pod.cpp b/lib/cereal-1.3.0/unittests/pod.cpp deleted file mode 100644 index 31d56561d..000000000 --- a/lib/cereal-1.3.0/unittests/pod.cpp +++ /dev/null @@ -1,52 +0,0 @@ -/* - Copyright (c) 2014, Randolph Voorhies, Shane Grant - All rights reserved. - - Redistribution and use in source and binary forms, with or without - modification, are permitted provided that the following conditions are met: - * Redistributions of source code must retain the above copyright - notice, this list of conditions and the following disclaimer. - * Redistributions in binary form must reproduce the above copyright - notice, this list of conditions and the following disclaimer in the - documentation and/or other materials provided with the distribution. - * Neither the name of cereal nor the - names of its contributors may be used to endorse or promote products - derived from this software without specific prior written permission. - - THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND - ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED - WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE - DISCLAIMED. IN NO EVENT SHALL RANDOLPH VOORHIES AND SHANE GRANT BE LIABLE FOR ANY - DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES - (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; - LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND - ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT - (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS - SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. -*/ -#define DOCTEST_CONFIG_IMPLEMENT_WITH_MAIN -#include "pod.hpp" - -TEST_SUITE_BEGIN("pod"); - -TEST_CASE("binary_pod") -{ - test_pod(); -} - -TEST_CASE("portable_binary_pod") -{ - test_pod(); -} - -TEST_CASE("xml_pod") -{ - test_pod(); -} - -TEST_CASE("json_pod") -{ - test_pod(); -} - -TEST_SUITE_END(); diff --git a/lib/cereal-1.3.0/unittests/pod.hpp b/lib/cereal-1.3.0/unittests/pod.hpp deleted file mode 100644 index 876d81903..000000000 --- a/lib/cereal-1.3.0/unittests/pod.hpp +++ /dev/null @@ -1,147 +0,0 @@ -/* - Copyright (c) 2014, Randolph Voorhies, Shane Grant - All rights reserved. - - Redistribution and use in source and binary forms, with or without - modification, are permitted provided that the following conditions are met: - * Redistributions of source code must retain the above copyright - notice, this list of conditions and the following disclaimer. - * Redistributions in binary form must reproduce the above copyright - notice, this list of conditions and the following disclaimer in the - documentation and/or other materials provided with the distribution. - * Neither the name of cereal nor the - names of its contributors may be used to endorse or promote products - derived from this software without specific prior written permission. - - THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND - ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED - WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE - DISCLAIMED. IN NO EVENT SHALL RANDOLPH VOORHIES AND SHANE GRANT BE LIABLE FOR ANY - DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES - (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; - LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND - ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT - (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS - SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. -*/ -#ifndef CEREAL_TEST_POD_H_ -#define CEREAL_TEST_POD_H_ -#include "common.hpp" - -template inline -void test_pod() -{ - std::random_device rd; - std::mt19937 gen(rd()); - - for(size_t i=0; i<100; ++i) - { - bool const o_bool = random_value(gen) % 2 ? true : false; - char const o_char = random_value(gen); - unsigned char const o_uchar = random_value(gen); - uint8_t const o_uint8 = random_value(gen); - int8_t const o_int8 = random_value(gen); - uint16_t const o_uint16 = random_value(gen); - int16_t const o_int16 = random_value(gen); - uint32_t const o_uint32 = random_value(gen); - int32_t const o_int32 = random_value(gen); - uint64_t const o_uint64 = random_value(gen); - int64_t const o_int64 = random_value(gen); - float const o_float = random_value(gen); - double const o_double = random_value(gen); - - long double const o_long_double = random_value(gen); - long const o_long = random_value(gen); - unsigned long const o_ulong = random_value(gen); - long long const o_long_long = random_value(gen); - unsigned long long const o_ulong_long = random_value(gen); - - std::ostringstream os; - { - OArchive oar(os); - oar(o_bool); - oar(o_char); - oar(o_uchar); - oar(o_uint8); - oar(o_int8); - oar(o_uint16); - oar(o_int16); - oar(o_uint32); - oar(o_int32); - oar(o_uint64); - oar(o_int64); - oar(o_float); - oar(o_double); - oar(o_long_double); - oar(o_long); - oar(o_ulong); - oar(o_long_long); - oar(o_ulong_long); - } - - bool i_bool = false; - char i_char = 0; - unsigned char i_uchar = 0; - uint8_t i_uint8 = 0; - int8_t i_int8 = 0; - uint16_t i_uint16 = 0; - int16_t i_int16 = 0; - uint32_t i_uint32 = 0; - int32_t i_int32 = 0; - uint64_t i_uint64 = 0; - int64_t i_int64 = 0; - float i_float = 0; - double i_double = 0; - - long double i_long_double = 0; - long i_long = 0; - unsigned long i_ulong = 0; - long long i_long_long = 0; - unsigned long long i_ulong_long = 0; - - std::istringstream is(os.str()); - { - IArchive iar(is); - iar(i_bool); - iar(i_char); - iar(i_uchar); - iar(i_uint8); - iar(i_int8); - iar(i_uint16); - iar(i_int16); - iar(i_uint32); - iar(i_int32); - iar(i_uint64); - iar(i_int64); - iar(i_float); - iar(i_double); - iar(i_long_double); - iar(i_long); - iar(i_ulong); - iar(i_long_long); - iar(i_ulong_long); - } - - CHECK_EQ(i_bool , o_bool); - CHECK_EQ(i_char , o_char); - CHECK_EQ(i_uchar , o_uchar); - CHECK_EQ(i_uint8 , o_uint8); - CHECK_EQ(i_int8 , o_int8); - CHECK_EQ(i_uint16 , o_uint16); - CHECK_EQ(i_int16 , o_int16); - CHECK_EQ(i_uint32 , o_uint32); - CHECK_EQ(i_int32 , o_int32); - CHECK_EQ(i_uint64 , o_uint64); - CHECK_EQ(i_int64 , o_int64); - CHECK_EQ(i_float , doctest::Approx(o_float).epsilon(1e-5F)); - CHECK_EQ(i_double , doctest::Approx(o_double).epsilon(1e-5)); - - CHECK_EQ(i_long_double, doctest::Approx(o_long_double).epsilon(1e-5L)); - CHECK_EQ(i_long, o_long); - CHECK_EQ(i_ulong, o_ulong); - CHECK_EQ(i_long_long, o_long_long); - CHECK_EQ(i_ulong_long, o_ulong_long); - } -} - -#endif // CEREAL_TEST_POD_H_ diff --git a/lib/cereal-1.3.0/unittests/polymorphic.cpp b/lib/cereal-1.3.0/unittests/polymorphic.cpp deleted file mode 100644 index fe4324734..000000000 --- a/lib/cereal-1.3.0/unittests/polymorphic.cpp +++ /dev/null @@ -1,74 +0,0 @@ -/* - Copyright (c) 2014, Randolph Voorhies, Shane Grant - All rights reserved. - - Redistribution and use in source and binary forms, with or without - modification, are permitted provided that the following conditions are met: - * Redistributions of source code must retain the above copyright - notice, this list of conditions and the following disclaimer. - * Redistributions in binary form must reproduce the above copyright - notice, this list of conditions and the following disclaimer in the - documentation and/or other materials provided with the distribution. - * Neither the name of cereal nor the - names of its contributors may be used to endorse or promote products - derived from this software without specific prior written permission. - - THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND - ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED - WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE - DISCLAIMED. IN NO EVENT SHALL RANDOLPH VOORHIES AND SHANE GRANT BE LIABLE FOR ANY - DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES - (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; - LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND - ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT - (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS - SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. -*/ -#define DOCTEST_CONFIG_IMPLEMENT_WITH_MAIN -#include "polymorphic.hpp" - -TEST_SUITE_BEGIN("polymorphic"); - -TEST_CASE("binary_polymorphic") -{ - test_polymorphic(); -} - -TEST_CASE("portable_binary_polymorphic") -{ - test_polymorphic(); -} - -TEST_CASE("xml_polymorphic") -{ - test_polymorphic(); -} - -TEST_CASE("json_polymorphic") -{ - test_polymorphic(); -} - -#if CEREAL_THREAD_SAFE -TEST_CASE("binary_polymorphic_threading") -{ - test_polymorphic_threading(); -} - -TEST_CASE("portable_binary_polymorphic_threading") -{ - test_polymorphic_threading(); -} - -TEST_CASE("xml_polymorphic_threading") -{ - test_polymorphic_threading(); -} - -TEST_CASE("json_polymorphic_threading") -{ - test_polymorphic_threading(); -} -#endif // CEREAL_THREAD_SAFE - -TEST_SUITE_END(); diff --git a/lib/cereal-1.3.0/unittests/polymorphic.hpp b/lib/cereal-1.3.0/unittests/polymorphic.hpp deleted file mode 100644 index fdbc9a2de..000000000 --- a/lib/cereal-1.3.0/unittests/polymorphic.hpp +++ /dev/null @@ -1,634 +0,0 @@ -/* - Copyright (c) 2014, Randolph Voorhies, Shane Grant - All rights reserved. - - Redistribution and use in source and binary forms, with or without - modification, are permitted provided that the following conditions are met: - * Redistributions of source code must retain the above copyright - notice, this list of conditions and the following disclaimer. - * Redistributions in binary form must reproduce the above copyright - notice, this list of conditions and the following disclaimer in the - documentation and/or other materials provided with the distribution. - * Neither the name of cereal nor the - names of its contributors may be used to endorse or promote products - derived from this software without specific prior written permission. - - THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND - ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED - WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE - DISCLAIMED. IN NO EVENT SHALL RANDOLPH VOORHIES AND SHANE GRANT BE LIABLE FOR ANY - DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES - (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; - LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND - ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT - (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS - SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. -*/ -#ifndef CEREAL_TEST_POLYMORPHIC_H_ -#define CEREAL_TEST_POLYMORPHIC_H_ -#include "common.hpp" - -#if CEREAL_THREAD_SAFE -#include -#endif - -struct PolyBaseA -{ - virtual void foo() = 0; - virtual ~PolyBaseA() {} -}; - -struct PolyBaseAA : PolyBaseA -{ - PolyBaseAA() {} - PolyBaseAA( long ww ) : w(ww) {} - virtual ~PolyBaseAA() {} - long w; - - void foo() {} - - template - void serialize( Archive & ar ) - { - ar( w ); - } - - bool operator==( PolyBaseAA const & other ) const - { - return w == other.w; - } -}; - -CEREAL_REGISTER_POLYMORPHIC_RELATION(PolyBaseA, PolyBaseAA) - -struct PolyBaseB : virtual PolyBaseAA -{ - PolyBaseB() {} - PolyBaseB( int xx, long ww ) : PolyBaseAA(ww), x(xx) {} - virtual ~PolyBaseB() {} - int x; - - template - void serialize( Archive & ar ) - { - ar( cereal::virtual_base_class( this ) ); - ar( x ); - } - - bool operator==( PolyBaseB const & other ) const - { - return PolyBaseAA::operator==( other ) && - x == other.x; - } -}; - -struct PolyBaseC : virtual PolyBaseAA -{ - PolyBaseC() {} - PolyBaseC( double yy, long ww ) : PolyBaseAA(ww), y(yy) {} - virtual ~PolyBaseC() {} - double y; - - template - void serialize( Archive & ar ) - { - ar( cereal::virtual_base_class( this ) ); - ar( y ); - } - - bool operator==( PolyBaseC const & other ) const - { - return PolyBaseAA::operator==( other ) && - std::abs(y - other.y) < 1e-5; - } -}; - -struct PolyDerivedD : PolyBaseB, PolyBaseC -{ - PolyDerivedD() {} - PolyDerivedD( std::string const & zz, double yy, int xx, long ww ) : - PolyBaseAA( ww ), PolyBaseB( xx, ww ), PolyBaseC( yy, ww ), z(zz) {} - virtual ~PolyDerivedD() {} - std::string z; - - template - void serialize( Archive & ar ) - { - ar( cereal::base_class( this ) ); - ar( cereal::base_class( this ) ); - ar( z ); - } - - bool operator==( PolyDerivedD const & other ) const - { - return PolyBaseB::operator==( other ) && - PolyBaseC::operator==( other ) && - z == other.z; - } -}; - -CEREAL_REGISTER_TYPE(PolyDerivedD) - -struct PolyBase -{ - PolyBase() {} - PolyBase( int xx, float yy ) : x(xx), y(yy) {} - virtual ~PolyBase() {} - int x; - float y; - - template - void serialize( Archive & ar ) - { - ar( x, y ); - } - - virtual void foo() = 0; - - bool operator==( PolyBase const & other ) const - { - return x == other.x && std::abs(y - other.y) < 1e-5; - } -}; - -struct PolyDerived : PolyBase -{ - PolyDerived() {} - PolyDerived( int xx, float yy, bool aa, double bb ) : - PolyBase( xx, yy ), a(aa), b(bb) {} - virtual ~PolyDerived() {} - - bool a; - double b; - - template - void serialize( Archive & ar ) - { - ar( cereal::base_class( this ), - a, b ); - } - - bool operator==( PolyDerived const & other ) const - { - return PolyBase::operator==( other ) && a == other.a && std::abs(b - other.b) < 1e-5; - } - - void foo() {} -}; - -CEREAL_REGISTER_TYPE(PolyDerived) - -struct PolyLA : std::enable_shared_from_this -{ - PolyLA() {} - virtual ~PolyLA() {} - virtual void foo() = 0; -}; - -struct PolyDerivedLA : public PolyLA -{ - PolyDerivedLA( int xx ) : x( xx ) { } - virtual ~PolyDerivedLA() {} - - int x; - std::vector> vec; - - template - void serialize( Archive & ar ) - { - ar( x ); - ar( vec ); - } - - template - static void load_and_construct( Archive & ar, cereal::construct & construct ) - { - int xx; - ar( xx ); - construct( xx ); - ar( construct->vec ); - } - - void foo() {} - - bool operator==( PolyDerivedLA const & other ) const - { - if( x != other.x ) - return false; - if( vec.size() != other.vec.size() ) - return false; - for( size_t i = 0; i < vec.size(); ++i ) - if( !(*std::dynamic_pointer_cast(vec[i]) == *std::dynamic_pointer_cast(other.vec[i])) ) - return false; - - return true; - } -}; - -CEREAL_REGISTER_TYPE(PolyDerivedLA) -CEREAL_REGISTER_POLYMORPHIC_RELATION(PolyLA, PolyDerivedLA) - -std::ostream& operator<<(std::ostream& os, PolyDerivedLA const & s) -{ - os << "[x: " << s.x << "] "; - for( auto const & v : s.vec ) - os << " child: " << (*std::dynamic_pointer_cast(v)); - return os; -} - -std::ostream& operator<<(std::ostream& os, PolyDerived const & s) -{ - os << "[x: " << s.x << " y: " << s.y << " a: " << s.a << " b: " << s.b << "]"; - return os; -} - -std::ostream& operator<<(std::ostream& os, PolyDerivedD const & s) -{ - os << "[w: " << s.w << " x: " << s.x << " y: " << s.y << " z: " << s.z << "]"; - return os; -} - -template inline -void test_polymorphic() -{ - std::random_device rd; - std::mt19937 gen(rd()); - - #if CEREAL_THREAD_SAFE - static std::mutex testMutex; - #endif - - auto rngB = [&](){ return random_value( gen ) % 2 == 0; }; - auto rngI = [&](){ return random_value( gen ); }; - auto rngL = [&](){ return random_value( gen ); }; - auto rngF = [&](){ return random_value( gen ); }; - auto rngD = [&](){ return random_value( gen ); }; - - for(int ii=0; ii<100; ++ii) - { - std::shared_ptr o_shared = std::make_shared( rngI(), rngF(), rngB(), rngD() ); - std::shared_ptr o_sharedC = std::make_shared( rngI(), rngF(), rngB(), rngD() ); - - std::weak_ptr o_weak = o_shared; - std::weak_ptr o_weakC = o_sharedC; - - std::unique_ptr o_unique( new PolyDerived( rngI(), rngF(), rngB(), rngD() ) ); - std::unique_ptr o_uniqueC( new PolyDerived( rngI(), rngF(), rngB(), rngD() ) ); - - std::shared_ptr o_sharedA = std::make_shared( random_basic_string(gen), - rngD(), rngI(), rngL() ); - - std::weak_ptr o_weakA = o_sharedA; - std::unique_ptr o_uniqueA( new PolyDerivedD( random_basic_string(gen), - rngD(), rngI(), rngL() ) ); - - auto pda = std::make_shared( rngI() ); - pda->vec.emplace_back( std::make_shared( rngI() ) ); - std::shared_ptr o_sharedLA = pda; - - auto pdaC = std::make_shared( rngI() ); - pda->vec.emplace_back( std::make_shared( rngI() ) ); - std::shared_ptr o_sharedLAC = pdaC; - - std::ostringstream os; - { - OArchive oar(os); - - oar( o_shared, o_sharedC ); - oar( o_weak, o_weakC ); - oar( o_unique, o_uniqueC ); - - oar( o_sharedLA ); - oar( o_sharedLAC ); - - oar( o_sharedA, o_weakA, o_uniqueA ); - } - - decltype(o_shared) i_shared; - decltype(o_sharedC) i_sharedC; - - decltype(o_weak) i_weak; - decltype(o_weakC) i_weakC; - - decltype(o_unique) i_unique; - decltype(o_uniqueC) i_uniqueC; - - decltype(o_sharedLA) i_sharedLA; - decltype(o_sharedLAC) i_sharedLAC; - - decltype(o_sharedA) i_sharedA; - decltype(o_weakA) i_weakA; - decltype(o_uniqueA) i_uniqueA; - - std::istringstream is(os.str()); - { - IArchive iar(is); - - iar( i_shared, i_sharedC ); - iar( i_weak, i_weakC ); - iar( i_unique, i_uniqueC ); - - iar( i_sharedLA ); - iar( i_sharedLAC ); - - iar( i_sharedA, i_weakA, i_uniqueA ); - } - - auto i_locked = i_weak.lock(); - auto o_locked = o_weak.lock(); - - auto i_lockedC = i_weakC.lock(); - auto o_lockedC = o_weakC.lock(); - - auto i_sharedLA2 = i_sharedLA->shared_from_this(); - auto i_sharedLA2C = i_sharedLAC->shared_from_this(); - - auto i_lockedA = i_weakA.lock(); - auto o_lockedA = o_weakA.lock(); - - #if CEREAL_THREAD_SAFE - std::lock_guard lock( testMutex ); - #endif - - CHECK_EQ(i_shared.get(), i_locked.get()); - CHECK_EQ(*dynamic_cast(i_shared.get()), *dynamic_cast(o_shared.get())); - CHECK_EQ(*dynamic_cast(i_shared.get()), *dynamic_cast(i_locked.get())); - CHECK_EQ(*dynamic_cast(i_locked.get()), *dynamic_cast(o_locked.get())); - CHECK_EQ(*dynamic_cast(i_unique.get()), *dynamic_cast(o_unique.get())); - - CHECK_EQ(i_sharedC.get(), i_lockedC.get()); - CHECK_EQ(*dynamic_cast(i_sharedC.get()), *dynamic_cast(o_sharedC.get())); - CHECK_EQ(*dynamic_cast(i_sharedC.get()), *dynamic_cast(i_lockedC.get())); - CHECK_EQ(*dynamic_cast(i_lockedC.get()), *dynamic_cast(o_lockedC.get())); - CHECK_EQ(*dynamic_cast(i_uniqueC.get()), *dynamic_cast(o_uniqueC.get())); - - CHECK_EQ(*dynamic_cast(i_sharedLA.get()), *dynamic_cast(o_sharedLA.get())); - CHECK_EQ(*dynamic_cast(i_sharedLA2.get()), *dynamic_cast(o_sharedLA.get())); - - CHECK_EQ(*dynamic_cast(i_sharedLAC.get()), *dynamic_cast(o_sharedLAC.get())); - CHECK_EQ(*dynamic_cast(i_sharedLA2C.get()), *dynamic_cast(o_sharedLAC.get())); - - CHECK_EQ(i_sharedA.get(), i_lockedA.get()); - CHECK_EQ(*dynamic_cast(i_sharedA.get()), *dynamic_cast(o_sharedA.get())); - CHECK_EQ(*dynamic_cast(i_sharedA.get()), *dynamic_cast(i_lockedA.get())); - CHECK_EQ(*dynamic_cast(i_lockedA.get()), *dynamic_cast(o_lockedA.get())); - CHECK_EQ(*dynamic_cast(i_uniqueA.get()), *dynamic_cast(o_uniqueA.get())); - } -} - -#if CEREAL_THREAD_SAFE -template inline -void test_polymorphic_threading() -{ - std::vector> pool; - for( size_t i = 0; i < 100; ++i ) - pool.emplace_back( std::async( std::launch::async, - [](){ test_polymorphic(); return true; } ) ); - - for( auto & future : pool ) - future.wait(); - - for( auto & future : pool ) - CHECK_UNARY( future.get() ); -} -#endif // CEREAL_THREAD_SAFE - -struct Object -{ - Object() = default; - Object( int xx ) : x(xx) {} - - virtual ~Object() {} - virtual void func() {} - - int x; - - template - void serialize( Archive & ar ) - { - ar( x ); - } -}; - -#define CEREAL_TEST_CREATE_DERIVED_CLASS(Base, Derived) \ -struct Derived : public Base \ -{ \ - Derived() = default; \ - Derived( int yy ) : Base( yy ), Derived##y( yy ) {} \ - virtual ~Derived() {} \ - \ - virtual void func() override {} \ - \ - int Derived##y; \ - template \ - void serialize( Archive & ar ) \ - { \ - ar( cereal::base_class( this ), Derived##y ); \ - } \ -}; \ -CEREAL_REGISTER_TYPE(Derived) - -//CEREAL_TEST_CREATE_DERIVED_CLASS(Object,Derived0) -//CEREAL_TEST_CREATE_DERIVED_CLASS(Derived0,Derived1) -//CEREAL_TEST_CREATE_DERIVED_CLASS(Derived1,Derived2) -//CEREAL_TEST_CREATE_DERIVED_CLASS(Derived2,Derived3) -//CEREAL_TEST_CREATE_DERIVED_CLASS(Derived3,Derived4) -//CEREAL_TEST_CREATE_DERIVED_CLASS(Object,Derived5) -//CEREAL_TEST_CREATE_DERIVED_CLASS(Derived5,Derived6) -//CEREAL_TEST_CREATE_DERIVED_CLASS(Derived6,Derived7) -//CEREAL_TEST_CREATE_DERIVED_CLASS(Derived7,Derived8) -//CEREAL_TEST_CREATE_DERIVED_CLASS(Derived8,Derived9) -//CEREAL_TEST_CREATE_DERIVED_CLASS(Object,Derived10) -//CEREAL_TEST_CREATE_DERIVED_CLASS(Derived10,Derived11) -//CEREAL_TEST_CREATE_DERIVED_CLASS(Derived11,Derived12) -//CEREAL_TEST_CREATE_DERIVED_CLASS(Derived12,Derived13) -//CEREAL_TEST_CREATE_DERIVED_CLASS(Derived13,Derived14) -//CEREAL_TEST_CREATE_DERIVED_CLASS(Object,Derived15) -//CEREAL_TEST_CREATE_DERIVED_CLASS(Derived15,Derived16) -//CEREAL_TEST_CREATE_DERIVED_CLASS(Derived16,Derived17) -//CEREAL_TEST_CREATE_DERIVED_CLASS(Derived17,Derived18) -//CEREAL_TEST_CREATE_DERIVED_CLASS(Derived18,Derived19) -//CEREAL_TEST_CREATE_DERIVED_CLASS(Object,Derived20) -//CEREAL_TEST_CREATE_DERIVED_CLASS(Derived20,Derived21) -//CEREAL_TEST_CREATE_DERIVED_CLASS(Derived21,Derived22) -//CEREAL_TEST_CREATE_DERIVED_CLASS(Derived22,Derived23) -//CEREAL_TEST_CREATE_DERIVED_CLASS(Derived23,Derived24) -//CEREAL_TEST_CREATE_DERIVED_CLASS(Object,Derived25) -//CEREAL_TEST_CREATE_DERIVED_CLASS(Derived25,Derived26) -//CEREAL_TEST_CREATE_DERIVED_CLASS(Derived26,Derived27) -//CEREAL_TEST_CREATE_DERIVED_CLASS(Derived27,Derived28) -//CEREAL_TEST_CREATE_DERIVED_CLASS(Derived28,Derived29) -//CEREAL_TEST_CREATE_DERIVED_CLASS(Object,Derived30) -//CEREAL_TEST_CREATE_DERIVED_CLASS(Derived30,Derived31) -//CEREAL_TEST_CREATE_DERIVED_CLASS(Derived31,Derived32) -//CEREAL_TEST_CREATE_DERIVED_CLASS(Derived32,Derived33) -//CEREAL_TEST_CREATE_DERIVED_CLASS(Derived33,Derived34) -//CEREAL_TEST_CREATE_DERIVED_CLASS(Object,Derived35) -//CEREAL_TEST_CREATE_DERIVED_CLASS(Derived35,Derived36) -//CEREAL_TEST_CREATE_DERIVED_CLASS(Derived36,Derived37) -//CEREAL_TEST_CREATE_DERIVED_CLASS(Derived37,Derived38) -//CEREAL_TEST_CREATE_DERIVED_CLASS(Derived38,Derived39) -//CEREAL_TEST_CREATE_DERIVED_CLASS(Object,Derived40) -//CEREAL_TEST_CREATE_DERIVED_CLASS(Derived40,Derived41) -//CEREAL_TEST_CREATE_DERIVED_CLASS(Derived41,Derived42) -//CEREAL_TEST_CREATE_DERIVED_CLASS(Derived42,Derived43) -//CEREAL_TEST_CREATE_DERIVED_CLASS(Derived43,Derived44) -//CEREAL_TEST_CREATE_DERIVED_CLASS(Object,Derived45) -//CEREAL_TEST_CREATE_DERIVED_CLASS(Derived45,Derived46) -//CEREAL_TEST_CREATE_DERIVED_CLASS(Derived46,Derived47) -//CEREAL_TEST_CREATE_DERIVED_CLASS(Derived47,Derived48) -//CEREAL_TEST_CREATE_DERIVED_CLASS(Derived48,Derived49) -//CEREAL_TEST_CREATE_DERIVED_CLASS(Object,Derived50) -//CEREAL_TEST_CREATE_DERIVED_CLASS(Derived50,Derived51) -//CEREAL_TEST_CREATE_DERIVED_CLASS(Derived51,Derived52) -//CEREAL_TEST_CREATE_DERIVED_CLASS(Derived52,Derived53) -//CEREAL_TEST_CREATE_DERIVED_CLASS(Derived53,Derived54) -//CEREAL_TEST_CREATE_DERIVED_CLASS(Object,Derived55) -//CEREAL_TEST_CREATE_DERIVED_CLASS(Derived55,Derived56) -//CEREAL_TEST_CREATE_DERIVED_CLASS(Derived56,Derived57) -//CEREAL_TEST_CREATE_DERIVED_CLASS(Derived57,Derived58) -//CEREAL_TEST_CREATE_DERIVED_CLASS(Derived58,Derived59) -//CEREAL_TEST_CREATE_DERIVED_CLASS(Object,Derived60) -//CEREAL_TEST_CREATE_DERIVED_CLASS(Derived60,Derived61) -//CEREAL_TEST_CREATE_DERIVED_CLASS(Derived61,Derived62) -//CEREAL_TEST_CREATE_DERIVED_CLASS(Derived62,Derived63) -//CEREAL_TEST_CREATE_DERIVED_CLASS(Derived63,Derived64) -//CEREAL_TEST_CREATE_DERIVED_CLASS(Object,Derived65) -//CEREAL_TEST_CREATE_DERIVED_CLASS(Derived65,Derived66) -//CEREAL_TEST_CREATE_DERIVED_CLASS(Derived66,Derived67) -//CEREAL_TEST_CREATE_DERIVED_CLASS(Derived67,Derived68) -//CEREAL_TEST_CREATE_DERIVED_CLASS(Derived68,Derived69) -//CEREAL_TEST_CREATE_DERIVED_CLASS(Object,Derived70) -//CEREAL_TEST_CREATE_DERIVED_CLASS(Derived70,Derived71) -//CEREAL_TEST_CREATE_DERIVED_CLASS(Derived71,Derived72) -//CEREAL_TEST_CREATE_DERIVED_CLASS(Derived72,Derived73) -//CEREAL_TEST_CREATE_DERIVED_CLASS(Derived73,Derived74) -//CEREAL_TEST_CREATE_DERIVED_CLASS(Object,Derived75) -//CEREAL_TEST_CREATE_DERIVED_CLASS(Derived75,Derived76) -//CEREAL_TEST_CREATE_DERIVED_CLASS(Derived76,Derived77) -//CEREAL_TEST_CREATE_DERIVED_CLASS(Derived77,Derived78) -//CEREAL_TEST_CREATE_DERIVED_CLASS(Derived78,Derived79) -//CEREAL_TEST_CREATE_DERIVED_CLASS(Object,Derived80) -//CEREAL_TEST_CREATE_DERIVED_CLASS(Derived80,Derived81) -//CEREAL_TEST_CREATE_DERIVED_CLASS(Derived81,Derived82) -//CEREAL_TEST_CREATE_DERIVED_CLASS(Derived82,Derived83) -//CEREAL_TEST_CREATE_DERIVED_CLASS(Derived83,Derived84) -//CEREAL_TEST_CREATE_DERIVED_CLASS(Object,Derived85) -//CEREAL_TEST_CREATE_DERIVED_CLASS(Derived85,Derived86) -//CEREAL_TEST_CREATE_DERIVED_CLASS(Derived86,Derived87) -//CEREAL_TEST_CREATE_DERIVED_CLASS(Derived87,Derived88) -//CEREAL_TEST_CREATE_DERIVED_CLASS(Derived88,Derived89) -//CEREAL_TEST_CREATE_DERIVED_CLASS(Object,Derived90) -//CEREAL_TEST_CREATE_DERIVED_CLASS(Derived90,Derived91) -//CEREAL_TEST_CREATE_DERIVED_CLASS(Derived91,Derived92) -//CEREAL_TEST_CREATE_DERIVED_CLASS(Derived92,Derived93) -//CEREAL_TEST_CREATE_DERIVED_CLASS(Derived93,Derived94) -//CEREAL_TEST_CREATE_DERIVED_CLASS(Object,Derived95) -//CEREAL_TEST_CREATE_DERIVED_CLASS(Derived95,Derived96) -//CEREAL_TEST_CREATE_DERIVED_CLASS(Derived96,Derived97) -//CEREAL_TEST_CREATE_DERIVED_CLASS(Derived97,Derived98) -//CEREAL_TEST_CREATE_DERIVED_CLASS(Derived98,Derived99) - -//CEREAL_TEST_CREATE_DERIVED_CLASS(Object,Derived0) -//CEREAL_TEST_CREATE_DERIVED_CLASS(Derived0,Derived1) -//CEREAL_TEST_CREATE_DERIVED_CLASS(Derived1,Derived2) -//CEREAL_TEST_CREATE_DERIVED_CLASS(Derived2,Derived3) -//CEREAL_TEST_CREATE_DERIVED_CLASS(Derived0,Derived4) -//CEREAL_TEST_CREATE_DERIVED_CLASS(Derived4,Derived5) -//CEREAL_TEST_CREATE_DERIVED_CLASS(Derived5,Derived6) -//CEREAL_TEST_CREATE_DERIVED_CLASS(Derived0,Derived7) -//CEREAL_TEST_CREATE_DERIVED_CLASS(Derived7,Derived8) -//CEREAL_TEST_CREATE_DERIVED_CLASS(Derived8,Derived9) -//CEREAL_TEST_CREATE_DERIVED_CLASS(Object,Derived10) -//CEREAL_TEST_CREATE_DERIVED_CLASS(Derived10,Derived11) -//CEREAL_TEST_CREATE_DERIVED_CLASS(Derived11,Derived12) -//CEREAL_TEST_CREATE_DERIVED_CLASS(Derived12,Derived13) -//CEREAL_TEST_CREATE_DERIVED_CLASS(Derived10,Derived14) -//CEREAL_TEST_CREATE_DERIVED_CLASS(Derived14,Derived15) -//CEREAL_TEST_CREATE_DERIVED_CLASS(Derived15,Derived16) -//CEREAL_TEST_CREATE_DERIVED_CLASS(Derived10,Derived17) -//CEREAL_TEST_CREATE_DERIVED_CLASS(Derived17,Derived18) -//CEREAL_TEST_CREATE_DERIVED_CLASS(Derived18,Derived19) -//CEREAL_TEST_CREATE_DERIVED_CLASS(Object,Derived20) -//CEREAL_TEST_CREATE_DERIVED_CLASS(Derived20,Derived21) -//CEREAL_TEST_CREATE_DERIVED_CLASS(Derived21,Derived22) -//CEREAL_TEST_CREATE_DERIVED_CLASS(Derived22,Derived23) -//CEREAL_TEST_CREATE_DERIVED_CLASS(Derived20,Derived24) -//CEREAL_TEST_CREATE_DERIVED_CLASS(Derived24,Derived25) -//CEREAL_TEST_CREATE_DERIVED_CLASS(Derived25,Derived26) -//CEREAL_TEST_CREATE_DERIVED_CLASS(Derived20,Derived27) -//CEREAL_TEST_CREATE_DERIVED_CLASS(Derived27,Derived28) -//CEREAL_TEST_CREATE_DERIVED_CLASS(Derived28,Derived29) -//CEREAL_TEST_CREATE_DERIVED_CLASS(Object,Derived30) -//CEREAL_TEST_CREATE_DERIVED_CLASS(Derived30,Derived31) -//CEREAL_TEST_CREATE_DERIVED_CLASS(Derived31,Derived32) -//CEREAL_TEST_CREATE_DERIVED_CLASS(Derived32,Derived33) -//CEREAL_TEST_CREATE_DERIVED_CLASS(Derived30,Derived34) -//CEREAL_TEST_CREATE_DERIVED_CLASS(Derived34,Derived35) -//CEREAL_TEST_CREATE_DERIVED_CLASS(Derived35,Derived36) -//CEREAL_TEST_CREATE_DERIVED_CLASS(Derived30,Derived37) -//CEREAL_TEST_CREATE_DERIVED_CLASS(Derived37,Derived38) -//CEREAL_TEST_CREATE_DERIVED_CLASS(Derived38,Derived39) -//CEREAL_TEST_CREATE_DERIVED_CLASS(Object,Derived40) -//CEREAL_TEST_CREATE_DERIVED_CLASS(Derived40,Derived41) -//CEREAL_TEST_CREATE_DERIVED_CLASS(Derived41,Derived42) -//CEREAL_TEST_CREATE_DERIVED_CLASS(Derived42,Derived43) -//CEREAL_TEST_CREATE_DERIVED_CLASS(Derived40,Derived44) -//CEREAL_TEST_CREATE_DERIVED_CLASS(Derived44,Derived45) -//CEREAL_TEST_CREATE_DERIVED_CLASS(Derived45,Derived46) -//CEREAL_TEST_CREATE_DERIVED_CLASS(Derived40,Derived47) -//CEREAL_TEST_CREATE_DERIVED_CLASS(Derived47,Derived48) -//CEREAL_TEST_CREATE_DERIVED_CLASS(Derived48,Derived49) -//CEREAL_TEST_CREATE_DERIVED_CLASS(Object,Derived50) -//CEREAL_TEST_CREATE_DERIVED_CLASS(Derived50,Derived51) -//CEREAL_TEST_CREATE_DERIVED_CLASS(Derived51,Derived52) -//CEREAL_TEST_CREATE_DERIVED_CLASS(Derived52,Derived53) -//CEREAL_TEST_CREATE_DERIVED_CLASS(Derived50,Derived54) -//CEREAL_TEST_CREATE_DERIVED_CLASS(Derived54,Derived55) -//CEREAL_TEST_CREATE_DERIVED_CLASS(Derived55,Derived56) -//CEREAL_TEST_CREATE_DERIVED_CLASS(Derived50,Derived57) -//CEREAL_TEST_CREATE_DERIVED_CLASS(Derived57,Derived58) -//CEREAL_TEST_CREATE_DERIVED_CLASS(Derived58,Derived59) -//CEREAL_TEST_CREATE_DERIVED_CLASS(Object,Derived60) -//CEREAL_TEST_CREATE_DERIVED_CLASS(Derived60,Derived61) -//CEREAL_TEST_CREATE_DERIVED_CLASS(Derived61,Derived62) -//CEREAL_TEST_CREATE_DERIVED_CLASS(Derived62,Derived63) -//CEREAL_TEST_CREATE_DERIVED_CLASS(Derived60,Derived64) -//CEREAL_TEST_CREATE_DERIVED_CLASS(Derived64,Derived65) -//CEREAL_TEST_CREATE_DERIVED_CLASS(Derived65,Derived66) -//CEREAL_TEST_CREATE_DERIVED_CLASS(Derived60,Derived67) -//CEREAL_TEST_CREATE_DERIVED_CLASS(Derived67,Derived68) -//CEREAL_TEST_CREATE_DERIVED_CLASS(Derived68,Derived69) -//CEREAL_TEST_CREATE_DERIVED_CLASS(Object,Derived70) -//CEREAL_TEST_CREATE_DERIVED_CLASS(Derived70,Derived71) -//CEREAL_TEST_CREATE_DERIVED_CLASS(Derived71,Derived72) -//CEREAL_TEST_CREATE_DERIVED_CLASS(Derived72,Derived73) -//CEREAL_TEST_CREATE_DERIVED_CLASS(Derived70,Derived74) -//CEREAL_TEST_CREATE_DERIVED_CLASS(Derived74,Derived75) -//CEREAL_TEST_CREATE_DERIVED_CLASS(Derived75,Derived76) -//CEREAL_TEST_CREATE_DERIVED_CLASS(Derived70,Derived77) -//CEREAL_TEST_CREATE_DERIVED_CLASS(Derived77,Derived78) -//CEREAL_TEST_CREATE_DERIVED_CLASS(Derived78,Derived79) -//CEREAL_TEST_CREATE_DERIVED_CLASS(Object,Derived80) -//CEREAL_TEST_CREATE_DERIVED_CLASS(Derived80,Derived81) -//CEREAL_TEST_CREATE_DERIVED_CLASS(Derived81,Derived82) -//CEREAL_TEST_CREATE_DERIVED_CLASS(Derived82,Derived83) -//CEREAL_TEST_CREATE_DERIVED_CLASS(Derived80,Derived84) -//CEREAL_TEST_CREATE_DERIVED_CLASS(Derived84,Derived85) -//CEREAL_TEST_CREATE_DERIVED_CLASS(Derived85,Derived86) -//CEREAL_TEST_CREATE_DERIVED_CLASS(Derived80,Derived87) -//CEREAL_TEST_CREATE_DERIVED_CLASS(Derived87,Derived88) -//CEREAL_TEST_CREATE_DERIVED_CLASS(Derived88,Derived89) -//CEREAL_TEST_CREATE_DERIVED_CLASS(Object,Derived90) -//CEREAL_TEST_CREATE_DERIVED_CLASS(Derived90,Derived91) -//CEREAL_TEST_CREATE_DERIVED_CLASS(Derived91,Derived92) -//CEREAL_TEST_CREATE_DERIVED_CLASS(Derived92,Derived93) -//CEREAL_TEST_CREATE_DERIVED_CLASS(Derived90,Derived94) -//CEREAL_TEST_CREATE_DERIVED_CLASS(Derived94,Derived95) -//CEREAL_TEST_CREATE_DERIVED_CLASS(Derived95,Derived96) -//CEREAL_TEST_CREATE_DERIVED_CLASS(Derived90,Derived97) -//CEREAL_TEST_CREATE_DERIVED_CLASS(Derived97,Derived98) -//CEREAL_TEST_CREATE_DERIVED_CLASS(Derived98,Derived99) - - -#endif // CEREAL_TEST_POLYMORPHIC_H_ diff --git a/lib/cereal-1.3.0/unittests/portability_test.cpp b/lib/cereal-1.3.0/unittests/portability_test.cpp deleted file mode 100644 index f3a7edbbc..000000000 --- a/lib/cereal-1.3.0/unittests/portability_test.cpp +++ /dev/null @@ -1,202 +0,0 @@ -/* - Copyright (c) 2014, Randolph Voorhies, Shane Grant - All rights reserved. - - Redistribution and use in source and binary forms, with or without - modification, are permitted provided that the following conditions are met: - * Redistributions of source code must retain the above copyright - notice, this list of conditions and the following disclaimer. - * Redistributions in binary form must reproduce the above copyright - notice, this list of conditions and the following disclaimer in the - documentation and/or other materials provided with the distribution. - * Neither the name of cereal nor the - names of its contributors may be used to endorse or promote products - derived from this software without specific prior written permission. - - THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND - ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED - WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE - DISCLAIMED. IN NO EVENT SHALL RANDOLPH VOORHIES AND SHANE GRANT BE LIABLE FOR ANY - DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES - (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; - LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND - ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT - (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS - SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. -*/ - -#include - -#include -#include -#include - -#include -#include - -struct Data : std::enable_shared_from_this -{ - int32_t x; - int64_t y; - - Data( int32_t xx, int64_t yy ) : x(xx), y(yy) {} - - template - void serialize( Archive & ar ) - { - ar( x, y ); - } - - template - static void load_and_construct( Archive & ar, cereal::construct & construct ) - { - int32_t xx; - int64_t yy; - ar( xx, yy ); - construct( xx, yy ); - } - - bool operator==( Data const & other ) const - { - if( x != other.x ) - { - std::cerr << "x=" << x << ", other.x=" << other.x << std::endl; - return false; - } - if( y != other.y ) - { - std::cerr << "y=" << y << ", other.y=" << other.y << std::endl; - return false; - } - - return true; - } -}; - -struct Data2 -{ - int32_t x; - int64_t y; - - Data2() = default; - Data2( int32_t xx, int64_t yy ) : x(xx), y(yy) {} - - template - void serialize( Archive & ar ) - { - ar( x, y ); - } - - bool operator==( Data2 const & other ) const - { - if( x != other.x ) - { - std::cerr << "x=" << x << ", other.x=" << other.x << std::endl; - return false; - } - if( y != other.y ) - { - std::cerr << "y=" << y << ", other.y=" << other.y << std::endl; - return false; - } - - return true; - } -}; - -const uint32_t AnotherCount = 32; - -struct Another -{ - Another() = default; - - Another( bool ) - { - for( uint32_t i = 0; i < AnotherCount; ++i ) - data[i] = Data2( i, i+1 ); - } - - std::map data; - - template - void serialize( Archive & ar ) - { - ar( data ); - } - - bool operator==( Another const & other ) const - { - auto iter = data.begin(); - auto oiter = other.data.begin(); - for( ; iter != data.end(); ++iter, ++oiter ) - { - if( !(iter->second == oiter->second) ) - { - std::cerr << "Data mismatch at i=" << iter->first << std::endl; - return false; - } - } - - return true; - } -}; - -int main( int, char ** argv ) -{ - std::vector vec_o; - for( int i = 0; i < 5; ++i ) - vec_o.emplace_back( true ); - - auto data_o = std::make_shared( 33, 64 ); - int32_t int_o = 7; - - std::cerr << "Portability test: " << argv[2] << "bit" << std::endl; - - if( std::string(argv[1]) == "load" ) - { - std::ifstream is("portable.cereal", std::ios::binary); - cereal::PortableBinaryInputArchive ar( is ); - - std::vector vec_i; - std::shared_ptr data_i; - int32_t int_i; - - ar( int_i ); - - if( int_i != int_o ) - { - std::cerr << "in " << int_i << ", out: " << int_o << std::endl; - return -1; - } - - ar( vec_i ); - ar( data_i ); - - if( vec_i != vec_o ) - { - std::cerr << "Input vector did not equal output vector" << std::endl; - return -1; - } - - if( !(*data_i == *data_o) ) - { - std::cerr << "Data did not match" << std::endl; - return -1; - } - } - else if( std::string(argv[1]) == "save" ) - { - std::ofstream os("portable.cereal", std::ios::binary); - cereal::PortableBinaryOutputArchive ar( os ); - - ar( int_o ); - ar( vec_o ); - ar( data_o ); - } - else // clean - { - std::remove( "portable.cereal" ); - } - - return 0; -} diff --git a/lib/cereal-1.3.0/unittests/portable_binary_archive.cpp b/lib/cereal-1.3.0/unittests/portable_binary_archive.cpp deleted file mode 100644 index fdd3c482c..000000000 --- a/lib/cereal-1.3.0/unittests/portable_binary_archive.cpp +++ /dev/null @@ -1,134 +0,0 @@ -/* - Copyright (c) 2014, Randolph Voorhies, Shane Grant - All rights reserved. - - Redistribution and use in source and binary forms, with or without - modification, are permitted provided that the following conditions are met: - * Redistributions of source code must retain the above copyright - notice, this list of conditions and the following disclaimer. - * Redistributions in binary form must reproduce the above copyright - notice, this list of conditions and the following disclaimer in the - documentation and/or other materials provided with the distribution. - * Neither the name of cereal nor the - names of its contributors may be used to endorse or promote products - derived from this software without specific prior written permission. - - THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND - ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED - WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE - DISCLAIMED. IN NO EVENT SHALL RANDOLPH VOORHIES AND SHANE GRANT BE LIABLE FOR ANY - DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES - (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; - LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND - ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT - (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS - SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. -*/ -#define DOCTEST_CONFIG_IMPLEMENT_WITH_MAIN -#include "portable_binary_archive.hpp" - -TEST_SUITE_BEGIN("portable_binary_archive"); - -#ifdef _MSC_VER -TEST_CASE("util") -{ - CHECK_EQ( cereal::util::demangledName(), "struct mynamespace::MyCustomClass" ); -} -#else -TEST_CASE("util") -{ - CHECK_EQ( cereal::util::demangledName(), "mynamespace::MyCustomClass" ); -} -#endif - -TEST_CASE("portable_binary_archive_endian_conversions") -{ - // (last parameter is whether we load as little endian) - test_endian_serialization( - cereal::PortableBinaryInputArchive::Options::BigEndian(), cereal::PortableBinaryOutputArchive::Options::BigEndian(), false ); - test_endian_serialization( - cereal::PortableBinaryInputArchive::Options::LittleEndian(), cereal::PortableBinaryOutputArchive::Options::BigEndian(), true ); - test_endian_serialization( - cereal::PortableBinaryInputArchive::Options::BigEndian(), cereal::PortableBinaryOutputArchive::Options::LittleEndian(), false ); - test_endian_serialization( - cereal::PortableBinaryInputArchive::Options::LittleEndian(), cereal::PortableBinaryOutputArchive::Options::LittleEndian(), true ); -} - -// Tests the default behavior to swap bytes to current machine's endianness -TEST_CASE("portable_binary_archive_default_behavior") -{ - std::random_device rd; - std::mt19937 gen(rd()); - - for(size_t i=0; i<100; ++i) - { - bool o_bool = random_value(gen) % 2 ? true : false; - uint8_t o_uint8 = random_value(gen); - int8_t o_int8 = random_value(gen); - uint16_t o_uint16 = random_value(gen); - int16_t o_int16 = random_value(gen); - uint32_t o_uint32 = random_value(gen); - int32_t o_int32 = random_value(gen); - uint64_t o_uint64 = random_value(gen); - int64_t o_int64 = random_value(gen); - float o_float = random_value(gen); - double o_double = random_value(gen); - - // swap the bytes on all of the data - CEREAL_TEST_SWAP_OUTPUT - - std::ostringstream os; - { - cereal::BinaryOutputArchive oar(os); - // manually insert incorrect endian encoding - oar(!cereal::portable_binary_detail::is_little_endian()); - - oar(o_bool); - oar(o_uint8); - oar(o_int8); - oar(o_uint16); - oar(o_int16); - oar(o_uint32); - oar(o_int32); - oar(o_uint64); - oar(o_int64); - oar(o_float); - oar(o_double); - } - - // swap back to original values - CEREAL_TEST_SWAP_OUTPUT - - bool i_bool = false; - uint8_t i_uint8 = 0; - int8_t i_int8 = 0; - uint16_t i_uint16 = 0; - int16_t i_int16 = 0; - uint32_t i_uint32 = 0; - int32_t i_int32 = 0; - uint64_t i_uint64 = 0; - int64_t i_int64 = 0; - float i_float = 0; - double i_double = 0; - - std::istringstream is(os.str()); - { - cereal::PortableBinaryInputArchive iar(is); - iar(i_bool); - iar(i_uint8); - iar(i_int8); - iar(i_uint16); - iar(i_int16); - iar(i_uint32); - iar(i_int32); - iar(i_uint64); - iar(i_int64); - iar(i_float); - iar(i_double); - } - - CEREAL_TEST_CHECK_EQUAL - } -} - -TEST_SUITE_END(); diff --git a/lib/cereal-1.3.0/unittests/portable_binary_archive.hpp b/lib/cereal-1.3.0/unittests/portable_binary_archive.hpp deleted file mode 100644 index d1ea19033..000000000 --- a/lib/cereal-1.3.0/unittests/portable_binary_archive.hpp +++ /dev/null @@ -1,156 +0,0 @@ -/* - Copyright (c) 2014, Randolph Voorhies, Shane Grant - All rights reserved. - - Redistribution and use in source and binary forms, with or without - modification, are permitted provided that the following conditions are met: - * Redistributions of source code must retain the above copyright - notice, this list of conditions and the following disclaimer. - * Redistributions in binary form must reproduce the above copyright - notice, this list of conditions and the following disclaimer in the - documentation and/or other materials provided with the distribution. - * Neither the name of cereal nor the - names of its contributors may be used to endorse or promote products - derived from this software without specific prior written permission. - - THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND - ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED - WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE - DISCLAIMED. IN NO EVENT SHALL RANDOLPH VOORHIES AND SHANE GRANT BE LIABLE FOR ANY - DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES - (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; - LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND - ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT - (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS - SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. -*/ -#ifndef CEREAL_TEST_PORTABLE_BINARY_ARCHIVE_H_ -#define CEREAL_TEST_PORTABLE_BINARY_ARCHIVE_H_ -#include "common.hpp" - -#include - -namespace mynamespace { struct MyCustomClass {}; } - -template -inline void swapBytes( T & t ) -{ - cereal::portable_binary_detail::swap_bytes( reinterpret_cast(&t) ); -} - -// swaps all output data -#define CEREAL_TEST_SWAP_OUTPUT \ - swapBytes(o_bool); \ - swapBytes(o_uint8); \ - swapBytes(o_int8); \ - swapBytes(o_uint16); \ - swapBytes(o_int16); \ - swapBytes(o_uint32); \ - swapBytes(o_int32); \ - swapBytes(o_uint64); \ - swapBytes(o_int64); \ - swapBytes(o_float); \ - swapBytes(o_double); - -#define CEREAL_TEST_CHECK_EQUAL \ - CHECK_EQ(i_bool , o_bool); \ - CHECK_EQ(i_uint8 , o_uint8); \ - CHECK_EQ(i_int8 , o_int8); \ - CHECK_EQ(i_uint16 , o_uint16); \ - CHECK_EQ(i_int16 , o_int16); \ - CHECK_EQ(i_uint32 , o_uint32); \ - CHECK_EQ(i_int32 , o_int32); \ - CHECK_EQ(i_uint64 , o_uint64); \ - CHECK_EQ(i_int64 , o_int64); \ - if( !std::isnan(i_float) && !std::isnan(o_float) ) CHECK_EQ(i_float , doctest::Approx(o_float).epsilon(1e-5F)); \ - if( !std::isnan(i_double) && !std::isnan(o_double) ) CHECK_EQ(i_double, doctest::Approx(o_double).epsilon(1e-5)); - -// Last parameter exists to keep everything hidden in options -template inline -void test_endian_serialization( typename IArchive::Options const & iOptions, typename OArchive::Options const & oOptions, const std::uint8_t inputLittleEndian ) -{ - std::random_device rd; - std::mt19937 gen(rd()); - - for(size_t i=0; i<100; ++i) - { - bool o_bool = random_value(gen) % 2 ? true : false; - uint8_t o_uint8 = random_value(gen); - int8_t o_int8 = random_value(gen); - uint16_t o_uint16 = random_value(gen); - int16_t o_int16 = random_value(gen); - uint32_t o_uint32 = random_value(gen); - int32_t o_int32 = random_value(gen); - uint64_t o_uint64 = random_value(gen); - int64_t o_int64 = random_value(gen); - float o_float = random_value(gen); - double o_double = random_value(gen); - - std::vector o_vector(100); - for(auto & elem : o_vector) - elem = random_value(gen); - - std::ostringstream os; - { - OArchive oar(os, oOptions); - oar(o_bool); - oar(o_uint8); - oar(o_int8); - oar(o_uint16); - oar(o_int16); - oar(o_uint32); - oar(o_int32); - oar(o_uint64); - oar(o_int64); - oar(o_float); - oar(o_double); - // We can't test vector directly here since we are artificially interfering with the endianness, - // which can result in the size being incorrect - oar(cereal::binary_data( o_vector.data(), static_cast( o_vector.size() * sizeof(int32_t) ) )); - } - - bool i_bool = false; - uint8_t i_uint8 = 0; - int8_t i_int8 = 0; - uint16_t i_uint16 = 0; - int16_t i_int16 = 0; - uint32_t i_uint32 = 0; - int32_t i_int32 = 0; - uint64_t i_uint64 = 0; - int64_t i_int64 = 0; - float i_float = 0; - double i_double = 0; - std::vector i_vector(100); - - std::istringstream is(os.str()); - { - IArchive iar(is, iOptions); - iar(i_bool); - iar(i_uint8); - iar(i_int8); - iar(i_uint16); - iar(i_int16); - iar(i_uint32); - iar(i_int32); - iar(i_uint64); - iar(i_int64); - iar(i_float); - iar(i_double); - iar(cereal::binary_data( i_vector.data(), static_cast( i_vector.size() * sizeof(int32_t) ) )); - } - - // Convert to big endian if we expect to read big and didn't start big - if( cereal::portable_binary_detail::is_little_endian() ^ inputLittleEndian ) // Convert to little endian if - { - CEREAL_TEST_SWAP_OUTPUT - for( auto & val : o_vector ) - swapBytes(val); - } - - CEREAL_TEST_CHECK_EQUAL - - check_collection(i_vector, o_vector); - } -} - -#endif // CEREAL_TEST_PORTABLE_BINARY_ARCHIVE_H_ diff --git a/lib/cereal-1.3.0/unittests/priority_queue.cpp b/lib/cereal-1.3.0/unittests/priority_queue.cpp deleted file mode 100644 index 6ed21617a..000000000 --- a/lib/cereal-1.3.0/unittests/priority_queue.cpp +++ /dev/null @@ -1,52 +0,0 @@ -/* - Copyright (c) 2014, Randolph Voorhies, Shane Grant - All rights reserved. - - Redistribution and use in source and binary forms, with or without - modification, are permitted provided that the following conditions are met: - * Redistributions of source code must retain the above copyright - notice, this list of conditions and the following disclaimer. - * Redistributions in binary form must reproduce the above copyright - notice, this list of conditions and the following disclaimer in the - documentation and/or other materials provided with the distribution. - * Neither the name of cereal nor the - names of its contributors may be used to endorse or promote products - derived from this software without specific prior written permission. - - THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND - ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED - WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE - DISCLAIMED. IN NO EVENT SHALL RANDOLPH VOORHIES AND SHANE GRANT BE LIABLE FOR ANY - DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES - (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; - LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND - ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT - (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS - SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. -*/ -#define DOCTEST_CONFIG_IMPLEMENT_WITH_MAIN -#include "priority_queue.hpp" - -TEST_SUITE_BEGIN("priority_queue"); - -TEST_CASE("binary_priority_queue") -{ - test_priority_queue(); -} - -TEST_CASE("portable_binary_priority_queue") -{ - test_priority_queue(); -} - -TEST_CASE("xml_priority_queue") -{ - test_priority_queue(); -} - -TEST_CASE("json_priority_queue") -{ - test_priority_queue(); -} - -TEST_SUITE_END(); diff --git a/lib/cereal-1.3.0/unittests/priority_queue.hpp b/lib/cereal-1.3.0/unittests/priority_queue.hpp deleted file mode 100644 index 27d31a51d..000000000 --- a/lib/cereal-1.3.0/unittests/priority_queue.hpp +++ /dev/null @@ -1,107 +0,0 @@ -/* - Copyright (c) 2014, Randolph Voorhies, Shane Grant - All rights reserved. - - Redistribution and use in source and binary forms, with or without - modification, are permitted provided that the following conditions are met: - * Redistributions of source code must retain the above copyright - notice, this list of conditions and the following disclaimer. - * Redistributions in binary form must reproduce the above copyright - notice, this list of conditions and the following disclaimer in the - documentation and/or other materials provided with the distribution. - * Neither the name of cereal nor the - names of its contributors may be used to endorse or promote products - derived from this software without specific prior written permission. - - THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND - ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED - WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE - DISCLAIMED. IN NO EVENT SHALL RANDOLPH VOORHIES AND SHANE GRANT BE LIABLE FOR ANY - DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES - (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; - LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND - ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT - (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS - SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. -*/ -#ifndef CEREAL_TEST_PRIORITY_QUEUE_H_ -#define CEREAL_TEST_PRIORITY_QUEUE_H_ -#include "common.hpp" - -template inline -void test_priority_queue() -{ - std::random_device rd; - std::mt19937 gen(rd()); - - for(int ii=0; ii<100; ++ii) - { - std::priority_queue o_podpriority_queue; - for(int j=0; j<100; ++j) - o_podpriority_queue.push(random_value(gen)); - - std::priority_queue o_iserpriority_queue; - for(int j=0; j<100; ++j) - o_iserpriority_queue.push({ random_value(gen), random_value(gen) }); - - std::priority_queue o_isplpriority_queue; - for(int j=0; j<100; ++j) - o_isplpriority_queue.push({ random_value(gen), random_value(gen) }); - - std::priority_queue o_eserpriority_queue; - for(int j=0; j<100; ++j) - o_eserpriority_queue.push({ random_value(gen), random_value(gen) }); - - std::priority_queue o_esplpriority_queue; - for(int j=0; j<100; ++j) - o_esplpriority_queue.push({ random_value(gen), random_value(gen) }); - - std::ostringstream os; - { - OArchive oar(os); - - oar(o_podpriority_queue); - oar(o_iserpriority_queue); - oar(o_isplpriority_queue); - oar(o_eserpriority_queue); - oar(o_esplpriority_queue); - } - - std::priority_queue i_podpriority_queue; - std::priority_queue i_iserpriority_queue; - std::priority_queue i_isplpriority_queue; - std::priority_queue i_eserpriority_queue; - std::priority_queue i_esplpriority_queue; - - std::istringstream is(os.str()); - { - IArchive iar(is); - - iar(i_podpriority_queue); - iar(i_iserpriority_queue); - iar(i_isplpriority_queue); - iar(i_eserpriority_queue); - iar(i_esplpriority_queue); - } - - auto & i_podpriority_queue_c = cereal::queue_detail::container(i_podpriority_queue); - auto & i_iserpriority_queue_c = cereal::queue_detail::container(i_iserpriority_queue); - auto & i_isplpriority_queue_c = cereal::queue_detail::container(i_isplpriority_queue); - auto & i_eserpriority_queue_c = cereal::queue_detail::container(i_eserpriority_queue); - auto & i_esplpriority_queue_c = cereal::queue_detail::container(i_esplpriority_queue); - - auto & o_podpriority_queue_c = cereal::queue_detail::container(o_podpriority_queue); - auto & o_iserpriority_queue_c = cereal::queue_detail::container(o_iserpriority_queue); - auto & o_isplpriority_queue_c = cereal::queue_detail::container(o_isplpriority_queue); - auto & o_eserpriority_queue_c = cereal::queue_detail::container(o_eserpriority_queue); - auto & o_esplpriority_queue_c = cereal::queue_detail::container(o_esplpriority_queue); - - check_collection(i_podpriority_queue_c, o_podpriority_queue_c); - check_collection(i_iserpriority_queue_c, o_iserpriority_queue_c); - check_collection(i_isplpriority_queue_c, o_isplpriority_queue_c); - check_collection(i_eserpriority_queue_c, o_eserpriority_queue_c); - check_collection(i_esplpriority_queue_c, o_esplpriority_queue_c); - } -} - -#endif // CEREAL_TEST_PRIORITY_QUEUE_H_ diff --git a/lib/cereal-1.3.0/unittests/queue.cpp b/lib/cereal-1.3.0/unittests/queue.cpp deleted file mode 100644 index 43bce7a1c..000000000 --- a/lib/cereal-1.3.0/unittests/queue.cpp +++ /dev/null @@ -1,52 +0,0 @@ -/* - Copyright (c) 2014, Randolph Voorhies, Shane Grant - All rights reserved. - - Redistribution and use in source and binary forms, with or without - modification, are permitted provided that the following conditions are met: - * Redistributions of source code must retain the above copyright - notice, this list of conditions and the following disclaimer. - * Redistributions in binary form must reproduce the above copyright - notice, this list of conditions and the following disclaimer in the - documentation and/or other materials provided with the distribution. - * Neither the name of cereal nor the - names of its contributors may be used to endorse or promote products - derived from this software without specific prior written permission. - - THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND - ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED - WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE - DISCLAIMED. IN NO EVENT SHALL RANDOLPH VOORHIES AND SHANE GRANT BE LIABLE FOR ANY - DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES - (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; - LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND - ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT - (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS - SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. -*/ -#define DOCTEST_CONFIG_IMPLEMENT_WITH_MAIN -#include "queue.hpp" - -TEST_SUITE_BEGIN("queue"); - -TEST_CASE("binary_queue") -{ - test_queue(); -} - -TEST_CASE("portable_binary_queue") -{ - test_queue(); -} - -TEST_CASE("xml_queue") -{ - test_queue(); -} - -TEST_CASE("json_queue") -{ - test_queue(); -} - -TEST_SUITE_END(); diff --git a/lib/cereal-1.3.0/unittests/queue.hpp b/lib/cereal-1.3.0/unittests/queue.hpp deleted file mode 100644 index 3b0484de6..000000000 --- a/lib/cereal-1.3.0/unittests/queue.hpp +++ /dev/null @@ -1,107 +0,0 @@ -/* - Copyright (c) 2014, Randolph Voorhies, Shane Grant - All rights reserved. - - Redistribution and use in source and binary forms, with or without - modification, are permitted provided that the following conditions are met: - * Redistributions of source code must retain the above copyright - notice, this list of conditions and the following disclaimer. - * Redistributions in binary form must reproduce the above copyright - notice, this list of conditions and the following disclaimer in the - documentation and/or other materials provided with the distribution. - * Neither the name of cereal nor the - names of its contributors may be used to endorse or promote products - derived from this software without specific prior written permission. - - THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND - ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED - WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE - DISCLAIMED. IN NO EVENT SHALL RANDOLPH VOORHIES AND SHANE GRANT BE LIABLE FOR ANY - DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES - (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; - LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND - ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT - (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS - SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. -*/ -#ifndef CEREAL_TEST_QUEUE_H_ -#define CEREAL_TEST_QUEUE_H_ -#include "common.hpp" - -template inline -void test_queue() -{ - std::random_device rd; - std::mt19937 gen(rd()); - - for(int ii=0; ii<100; ++ii) - { - std::queue o_podqueue; - for(int j=0; j<100; ++j) - o_podqueue.push(random_value(gen)); - - std::queue o_iserqueue; - for(int j=0; j<100; ++j) - o_iserqueue.push({ random_value(gen), random_value(gen) }); - - std::queue o_isplqueue; - for(int j=0; j<100; ++j) - o_isplqueue.push({ random_value(gen), random_value(gen) }); - - std::queue o_eserqueue; - for(int j=0; j<100; ++j) - o_eserqueue.push({ random_value(gen), random_value(gen) }); - - std::queue o_esplqueue; - for(int j=0; j<100; ++j) - o_esplqueue.push({ random_value(gen), random_value(gen) }); - - std::ostringstream os; - { - OArchive oar(os); - - oar(o_podqueue); - oar(o_iserqueue); - oar(o_isplqueue); - oar(o_eserqueue); - oar(o_esplqueue); - } - - std::queue i_podqueue; - std::queue i_iserqueue; - std::queue i_isplqueue; - std::queue i_eserqueue; - std::queue i_esplqueue; - - std::istringstream is(os.str()); - { - IArchive iar(is); - - iar(i_podqueue); - iar(i_iserqueue); - iar(i_isplqueue); - iar(i_eserqueue); - iar(i_esplqueue); - } - - auto & i_podqueue_c = cereal::queue_detail::container(i_podqueue); - auto & i_iserqueue_c = cereal::queue_detail::container(i_iserqueue); - auto & i_isplqueue_c = cereal::queue_detail::container(i_isplqueue); - auto & i_eserqueue_c = cereal::queue_detail::container(i_eserqueue); - auto & i_esplqueue_c = cereal::queue_detail::container(i_esplqueue); - - auto & o_podqueue_c = cereal::queue_detail::container(o_podqueue); - auto & o_iserqueue_c = cereal::queue_detail::container(o_iserqueue); - auto & o_isplqueue_c = cereal::queue_detail::container(o_isplqueue); - auto & o_eserqueue_c = cereal::queue_detail::container(o_eserqueue); - auto & o_esplqueue_c = cereal::queue_detail::container(o_esplqueue); - - check_collection(i_podqueue_c, o_podqueue_c); - check_collection(i_iserqueue_c, o_iserqueue_c); - check_collection(i_isplqueue_c, o_isplqueue_c); - check_collection(i_eserqueue_c, o_eserqueue_c); - check_collection(i_esplqueue_c, o_esplqueue_c); - } -} - -#endif // CEREAL_TEST_QUEUE_H_ diff --git a/lib/cereal-1.3.0/unittests/run_portability_test.cmake b/lib/cereal-1.3.0/unittests/run_portability_test.cmake deleted file mode 100644 index 2841e6c35..000000000 --- a/lib/cereal-1.3.0/unittests/run_portability_test.cmake +++ /dev/null @@ -1,16 +0,0 @@ -macro(EXEC_CMD_CHECK) - message("running ${ARGN}") - execute_process(COMMAND ${ARGN} RESULT_VARIABLE CMD_RESULT) - if(CMD_RESULT) - message(FATAL_ERROR "Error running ${ARGN}") - endif() -endmacro() - -set(PORTABILITY_TEST_32 "${PORTABILITY_TEST_DIR}/portability_test32") -set(PORTABILITY_TEST_64 "${PORTABILITY_TEST_DIR}/portability_test64") - -exec_cmd_check(${PORTABILITY_TEST_64} save 64) -exec_cmd_check(${PORTABILITY_TEST_32} load 32) -exec_cmd_check(${PORTABILITY_TEST_32} save 32) -exec_cmd_check(${PORTABILITY_TEST_64} load 64) -exec_cmd_check(${PORTABILITY_TEST_64} remove 64) diff --git a/lib/cereal-1.3.0/unittests/run_valgrind.sh b/lib/cereal-1.3.0/unittests/run_valgrind.sh deleted file mode 100755 index 022b1b0b3..000000000 --- a/lib/cereal-1.3.0/unittests/run_valgrind.sh +++ /dev/null @@ -1,10 +0,0 @@ -#!/usr/bin/env bash - -set -e - -TESTS=./test_* - -for f in $TESTS - do - valgrind --tool=memcheck --leak-check=full $f - done diff --git a/lib/cereal-1.3.0/unittests/set.cpp b/lib/cereal-1.3.0/unittests/set.cpp deleted file mode 100644 index 3d912c7bd..000000000 --- a/lib/cereal-1.3.0/unittests/set.cpp +++ /dev/null @@ -1,52 +0,0 @@ -/* - Copyright (c) 2014, Randolph Voorhies, Shane Grant - All rights reserved. - - Redistribution and use in source and binary forms, with or without - modification, are permitted provided that the following conditions are met: - * Redistributions of source code must retain the above copyright - notice, this list of conditions and the following disclaimer. - * Redistributions in binary form must reproduce the above copyright - notice, this list of conditions and the following disclaimer in the - documentation and/or other materials provided with the distribution. - * Neither the name of cereal nor the - names of its contributors may be used to endorse or promote products - derived from this software without specific prior written permission. - - THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND - ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED - WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE - DISCLAIMED. IN NO EVENT SHALL RANDOLPH VOORHIES AND SHANE GRANT BE LIABLE FOR ANY - DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES - (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; - LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND - ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT - (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS - SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. -*/ -#define DOCTEST_CONFIG_IMPLEMENT_WITH_MAIN -#include "set.hpp" - -TEST_SUITE_BEGIN("set"); - -TEST_CASE("binary_set") -{ - test_set(); -} - -TEST_CASE("portable_binary_set") -{ - test_set(); -} - -TEST_CASE("xml_set") -{ - test_set(); -} - -TEST_CASE("json_set") -{ - test_set(); -} - -TEST_SUITE_END(); diff --git a/lib/cereal-1.3.0/unittests/set.hpp b/lib/cereal-1.3.0/unittests/set.hpp deleted file mode 100644 index 6e3994212..000000000 --- a/lib/cereal-1.3.0/unittests/set.hpp +++ /dev/null @@ -1,95 +0,0 @@ -/* - Copyright (c) 2014, Randolph Voorhies, Shane Grant - All rights reserved. - - Redistribution and use in source and binary forms, with or without - modification, are permitted provided that the following conditions are met: - * Redistributions of source code must retain the above copyright - notice, this list of conditions and the following disclaimer. - * Redistributions in binary form must reproduce the above copyright - notice, this list of conditions and the following disclaimer in the - documentation and/or other materials provided with the distribution. - * Neither the name of cereal nor the - names of its contributors may be used to endorse or promote products - derived from this software without specific prior written permission. - - THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND - ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED - WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE - DISCLAIMED. IN NO EVENT SHALL RANDOLPH VOORHIES AND SHANE GRANT BE LIABLE FOR ANY - DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES - (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; - LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND - ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT - (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS - SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. -*/ -#ifndef CEREAL_TEST_SET_H_ -#define CEREAL_TEST_SET_H_ -#include "common.hpp" - -template inline -void test_set() -{ - std::random_device rd; - std::mt19937 gen(rd()); - - for(int ii=0; ii<100; ++ii) - { - std::set o_podset; - for(int j=0; j<100; ++j) - o_podset.insert(random_value(gen)); - - std::set o_iserset; - for(int j=0; j<100; ++j) - o_iserset.insert({ random_value(gen), random_value(gen) }); - - std::set o_isplset; - for(int j=0; j<100; ++j) - o_isplset.insert({ random_value(gen), random_value(gen) }); - - std::set o_eserset; - for(int j=0; j<100; ++j) - o_eserset.insert({ random_value(gen), random_value(gen) }); - - std::set o_esplset; - for(int j=0; j<100; ++j) - o_esplset.insert({ random_value(gen), random_value(gen) }); - - std::ostringstream os; - { - OArchive oar(os); - - oar(o_podset); - oar(o_iserset); - oar(o_isplset); - oar(o_eserset); - oar(o_esplset); - } - - std::set i_podset; - std::set i_iserset; - std::set i_isplset; - std::set i_eserset; - std::set i_esplset; - - std::istringstream is(os.str()); - { - IArchive iar(is); - - iar(i_podset); - iar(i_iserset); - iar(i_isplset); - iar(i_eserset); - iar(i_esplset); - } - - check_collection(i_podset, o_podset); - check_collection(i_iserset, o_iserset); - check_collection(i_isplset, o_isplset); - check_collection(i_eserset, o_eserset); - check_collection(i_esplset, o_esplset); - } -} - -#endif // CEREAL_TEST_SET_H_ diff --git a/lib/cereal-1.3.0/unittests/stack.cpp b/lib/cereal-1.3.0/unittests/stack.cpp deleted file mode 100644 index 1f5f67297..000000000 --- a/lib/cereal-1.3.0/unittests/stack.cpp +++ /dev/null @@ -1,52 +0,0 @@ -/* - Copyright (c) 2014, Randolph Voorhies, Shane Grant - All rights reserved. - - Redistribution and use in source and binary forms, with or without - modification, are permitted provided that the following conditions are met: - * Redistributions of source code must retain the above copyright - notice, this list of conditions and the following disclaimer. - * Redistributions in binary form must reproduce the above copyright - notice, this list of conditions and the following disclaimer in the - documentation and/or other materials provided with the distribution. - * Neither the name of cereal nor the - names of its contributors may be used to endorse or promote products - derived from this software without specific prior written permission. - - THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND - ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED - WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE - DISCLAIMED. IN NO EVENT SHALL RANDOLPH VOORHIES AND SHANE GRANT BE LIABLE FOR ANY - DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES - (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; - LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND - ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT - (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS - SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. -*/ -#define DOCTEST_CONFIG_IMPLEMENT_WITH_MAIN -#include "stack.hpp" - -TEST_SUITE_BEGIN("stack"); - -TEST_CASE("binary_stack") -{ - test_stack(); -} - -TEST_CASE("portable_binary_stack") -{ - test_stack(); -} - -TEST_CASE("xml_stack") -{ - test_stack(); -} - -TEST_CASE("json_stack") -{ - test_stack(); -} - -TEST_SUITE_END(); diff --git a/lib/cereal-1.3.0/unittests/stack.hpp b/lib/cereal-1.3.0/unittests/stack.hpp deleted file mode 100644 index 4ea1ae38b..000000000 --- a/lib/cereal-1.3.0/unittests/stack.hpp +++ /dev/null @@ -1,107 +0,0 @@ -/* - Copyright (c) 2014, Randolph Voorhies, Shane Grant - All rights reserved. - - Redistribution and use in source and binary forms, with or without - modification, are permitted provided that the following conditions are met: - * Redistributions of source code must retain the above copyright - notice, this list of conditions and the following disclaimer. - * Redistributions in binary form must reproduce the above copyright - notice, this list of conditions and the following disclaimer in the - documentation and/or other materials provided with the distribution. - * Neither the name of cereal nor the - names of its contributors may be used to endorse or promote products - derived from this software without specific prior written permission. - - THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND - ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED - WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE - DISCLAIMED. IN NO EVENT SHALL RANDOLPH VOORHIES AND SHANE GRANT BE LIABLE FOR ANY - DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES - (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; - LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND - ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT - (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS - SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. -*/ -#ifndef CEREAL_TEST_STACK_H_ -#define CEREAL_TEST_STACK_H_ -#include "common.hpp" - -template inline -void test_stack() -{ - std::random_device rd; - std::mt19937 gen(rd()); - - for(int ii=0; ii<100; ++ii) - { - std::stack o_podstack; - for(int j=0; j<100; ++j) - o_podstack.push(random_value(gen)); - - std::stack o_iserstack; - for(int j=0; j<100; ++j) - o_iserstack.push({ random_value(gen), random_value(gen) }); - - std::stack o_isplstack; - for(int j=0; j<100; ++j) - o_isplstack.push({ random_value(gen), random_value(gen) }); - - std::stack o_eserstack; - for(int j=0; j<100; ++j) - o_eserstack.push({ random_value(gen), random_value(gen) }); - - std::stack o_esplstack; - for(int j=0; j<100; ++j) - o_esplstack.push({ random_value(gen), random_value(gen) }); - - std::ostringstream os; - { - OArchive oar(os); - - oar(o_podstack); - oar(o_iserstack); - oar(o_isplstack); - oar(o_eserstack); - oar(o_esplstack); - } - - std::stack i_podstack; - std::stack i_iserstack; - std::stack i_isplstack; - std::stack i_eserstack; - std::stack i_esplstack; - - std::istringstream is(os.str()); - { - IArchive iar(is); - - iar(i_podstack); - iar(i_iserstack); - iar(i_isplstack); - iar(i_eserstack); - iar(i_esplstack); - } - - auto & i_podstack_c = cereal::stack_detail::container(i_podstack); - auto & i_iserstack_c = cereal::stack_detail::container(i_iserstack); - auto & i_isplstack_c = cereal::stack_detail::container(i_isplstack); - auto & i_eserstack_c = cereal::stack_detail::container(i_eserstack); - auto & i_esplstack_c = cereal::stack_detail::container(i_esplstack); - - auto & o_podstack_c = cereal::stack_detail::container(o_podstack); - auto & o_iserstack_c = cereal::stack_detail::container(o_iserstack); - auto & o_isplstack_c = cereal::stack_detail::container(o_isplstack); - auto & o_eserstack_c = cereal::stack_detail::container(o_eserstack); - auto & o_esplstack_c = cereal::stack_detail::container(o_esplstack); - - check_collection(i_podstack_c, o_podstack_c ); - check_collection(i_iserstack_c, o_iserstack_c); - check_collection(i_isplstack_c, o_isplstack_c); - check_collection(i_eserstack_c, o_eserstack_c); - check_collection(i_esplstack_c, o_esplstack_c); - } -} - -#endif // CEREAL_TEST_STACK_H_ diff --git a/lib/cereal-1.3.0/unittests/structs.cpp b/lib/cereal-1.3.0/unittests/structs.cpp deleted file mode 100644 index c1a251be4..000000000 --- a/lib/cereal-1.3.0/unittests/structs.cpp +++ /dev/null @@ -1,52 +0,0 @@ -/* - Copyright (c) 2014, Randolph Voorhies, Shane Grant - All rights reserved. - - Redistribution and use in source and binary forms, with or without - modification, are permitted provided that the following conditions are met: - * Redistributions of source code must retain the above copyright - notice, this list of conditions and the following disclaimer. - * Redistributions in binary form must reproduce the above copyright - notice, this list of conditions and the following disclaimer in the - documentation and/or other materials provided with the distribution. - * Neither the name of cereal nor the - names of its contributors may be used to endorse or promote products - derived from this software without specific prior written permission. - - THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND - ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED - WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE - DISCLAIMED. IN NO EVENT SHALL RANDOLPH VOORHIES AND SHANE GRANT BE LIABLE FOR ANY - DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES - (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; - LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND - ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT - (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS - SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. -*/ -#define DOCTEST_CONFIG_IMPLEMENT_WITH_MAIN -#include "structs.hpp" - -TEST_SUITE_BEGIN("structs"); - -TEST_CASE("binary_structs") -{ - test_structs(); -} - -TEST_CASE("portable_binary_structs") -{ - test_structs(); -} - -TEST_CASE("xml_structs") -{ - test_structs(); -} - -TEST_CASE("json_structs") -{ - test_structs(); -} - -TEST_SUITE_END(); diff --git a/lib/cereal-1.3.0/unittests/structs.hpp b/lib/cereal-1.3.0/unittests/structs.hpp deleted file mode 100644 index db7ce1337..000000000 --- a/lib/cereal-1.3.0/unittests/structs.hpp +++ /dev/null @@ -1,68 +0,0 @@ -/* - Copyright (c) 2014, Randolph Voorhies, Shane Grant - All rights reserved. - - Redistribution and use in source and binary forms, with or without - modification, are permitted provided that the following conditions are met: - * Redistributions of source code must retain the above copyright - notice, this list of conditions and the following disclaimer. - * Redistributions in binary form must reproduce the above copyright - notice, this list of conditions and the following disclaimer in the - documentation and/or other materials provided with the distribution. - * Neither the name of cereal nor the - names of its contributors may be used to endorse or promote products - derived from this software without specific prior written permission. - - THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND - ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED - WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE - DISCLAIMED. IN NO EVENT SHALL RANDOLPH VOORHIES AND SHANE GRANT BE LIABLE FOR ANY - DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES - (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; - LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND - ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT - (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS - SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. -*/ -#ifndef CEREAL_TEST_STRUCTS_H_ -#define CEREAL_TEST_STRUCTS_H_ -#include "common.hpp" - -template inline -void test_structs() -{ - std::random_device rd; - std::mt19937 gen(rd()); - - for(int ii=0; ii<100; ++ii) - { - StructInternalSerialize o_iser = { random_value(gen), random_value(gen) }; - StructInternalSplit o_ispl = { random_value(gen), random_value(gen) }; - StructExternalSerialize o_eser = { random_value(gen), random_value(gen) }; - StructExternalSplit o_espl = { random_value(gen), random_value(gen) }; - - std::ostringstream os; - { - OArchive oar(os); - oar( o_iser, o_ispl, o_eser, o_espl); - } - - StructInternalSerialize i_iser; - StructInternalSplit i_ispl; - StructExternalSerialize i_eser; - StructExternalSplit i_espl; - - std::istringstream is(os.str()); - { - IArchive iar(is); - iar( i_iser, i_ispl, i_eser, i_espl); - } - - CHECK_EQ(i_iser, o_iser); - CHECK_EQ(i_ispl, o_ispl); - CHECK_EQ(i_eser, o_eser); - CHECK_EQ(i_espl, o_espl); - } -} - -#endif // CEREAL_TEST_STRUCTS_H_ diff --git a/lib/cereal-1.3.0/unittests/structs_minimal.cpp b/lib/cereal-1.3.0/unittests/structs_minimal.cpp deleted file mode 100644 index 74bd4a36c..000000000 --- a/lib/cereal-1.3.0/unittests/structs_minimal.cpp +++ /dev/null @@ -1,52 +0,0 @@ -/* - Copyright (c) 2014, Randolph Voorhies, Shane Grant - All rights reserved. - - Redistribution and use in source and binary forms, with or without - modification, are permitted provided that the following conditions are met: - * Redistributions of source code must retain the above copyright - notice, this list of conditions and the following disclaimer. - * Redistributions in binary form must reproduce the above copyright - notice, this list of conditions and the following disclaimer in the - documentation and/or other materials provided with the distribution. - * Neither the name of cereal nor the - names of its contributors may be used to endorse or promote products - derived from this software without specific prior written permission. - - THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND - ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED - WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE - DISCLAIMED. IN NO EVENT SHALL RANDOLPH VOORHIES AND SHANE GRANT BE LIABLE FOR ANY - DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES - (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; - LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND - ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT - (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS - SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. -*/ -#define DOCTEST_CONFIG_IMPLEMENT_WITH_MAIN -#include "structs_minimal.hpp" - -TEST_SUITE_BEGIN("structs_minimal"); - -TEST_CASE("binary_structs_minimal") -{ - test_structs_minimal(); -} - -TEST_CASE("portable_binary_structs_minimal") -{ - test_structs_minimal(); -} - -TEST_CASE("xml_structs_minimal") -{ - test_structs_minimal(); -} - -TEST_CASE("json_structs_minimal") -{ - test_structs_minimal(); -} - -TEST_SUITE_END(); diff --git a/lib/cereal-1.3.0/unittests/structs_minimal.hpp b/lib/cereal-1.3.0/unittests/structs_minimal.hpp deleted file mode 100644 index 57ccd4999..000000000 --- a/lib/cereal-1.3.0/unittests/structs_minimal.hpp +++ /dev/null @@ -1,254 +0,0 @@ -/* - Copyright (c) 2014, Randolph Voorhies, Shane Grant - All rights reserved. - - Redistribution and use in source and binary forms, with or without - modification, are permitted provided that the following conditions are met: - * Redistributions of source code must retain the above copyright - notice, this list of conditions and the following disclaimer. - * Redistributions in binary form must reproduce the above copyright - notice, this list of conditions and the following disclaimer in the - documentation and/or other materials provided with the distribution. - * Neither the name of cereal nor the - names of its contributors may be used to endorse or promote products - derived from this software without specific prior written permission. - - THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND - ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED - WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE - DISCLAIMED. IN NO EVENT SHALL RANDOLPH VOORHIES AND SHANE GRANT BE LIABLE FOR ANY - DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES - (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; - LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND - ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT - (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS - SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. -*/ -#ifndef CEREAL_TEST_STRUCTS_MINIMAL_H_ -#define CEREAL_TEST_STRUCTS_MINIMAL_H_ -#include "common.hpp" - -class MemberMinimal -{ - public: - MemberMinimal() = default; - MemberMinimal( std::string const & str ) : x( str ) {} - - protected: - friend class cereal::access; - - template - std::string save_minimal( Archive const & ) const - { - return x; - } - - template - void load_minimal( Archive const &, std::string const & str ) - { - x = str; - } - - public: - std::string x; -}; - -class MemberMinimalVersioned -{ - public: - MemberMinimalVersioned() = default; - MemberMinimalVersioned( double d ) : x( d ) {} - - protected: - friend class cereal::access; - - template - double save_minimal( Archive const &, const std::uint32_t ) const - { - return x; - } - - template - void load_minimal( Archive const &, double const & d, const std::uint32_t ) - { - x = d; - } - - public: - double x; -}; - -struct NonMemberMinimal -{ - NonMemberMinimal() = default; - NonMemberMinimal( std::uint32_t xx ) : x(xx) {} - std::uint32_t x; -}; - -template inline -std::uint32_t save_minimal( Archive const &, NonMemberMinimal const & nmm ) -{ - return nmm.x; -} - -template inline -void load_minimal( Archive const &, NonMemberMinimal & nmm, std::uint32_t const & data ) -{ - nmm.x = data; -} - -struct NonMemberMinimalVersioned -{ - NonMemberMinimalVersioned() = default; - NonMemberMinimalVersioned( bool xx ) : x(xx) {} - bool x; -}; - -template inline -bool save_minimal( Archive const &, NonMemberMinimalVersioned const & nmm, std::uint32_t const ) -{ - return nmm.x; -} - -template inline -void load_minimal( Archive const &, NonMemberMinimalVersioned & nmm, bool const & data, std::uint32_t const ) -{ - nmm.x = data; -} - -struct TestStruct -{ - TestStruct() = default; - TestStruct( std::string const & s, double d, std::uint32_t u, bool b ) : - mm(s), mmv(d), nmm(u), nmmv(b) {} - - template - void serialize( Archive & ar ) - { - ar( mm, mmv ); - ar( nmm, nmmv ); - } - - MemberMinimal mm; - MemberMinimalVersioned mmv; - NonMemberMinimal nmm; - NonMemberMinimalVersioned nmmv; -}; - -struct Issue79Struct -{ - Issue79Struct() = default; - Issue79Struct( std::int32_t xx ) : x(xx) {} - std::int32_t x; -}; - -template ::value || - std::is_same::value> = cereal::traits::sfinae> -inline std::string save_minimal( Archive const &, Issue79Struct const & val ) -{ - return std::to_string( val.x ); -} - -template ::value || - std::is_same::value> = cereal::traits::sfinae> -inline void load_minimal( Archive const &, Issue79Struct & val, std::string const & str ) -{ - val.x = std::stoi( str ); -} - -template ::value || - std::is_same::value> = cereal::traits::sfinae> -inline std::int32_t save_minimal( Archive const &, Issue79Struct const & val ) -{ - return val.x; -} - -template ::value || - std::is_same::value> = cereal::traits::sfinae> -inline void load_minimal( Archive const &, Issue79Struct & val, std::int32_t const & xx ) -{ - val.x = xx; -} - -struct Issue79StructInternal -{ - Issue79StructInternal() = default; - Issue79StructInternal( std::int32_t xx ) : x(xx) {} - std::int32_t x; - - template ::value || - std::is_same::value> = cereal::traits::sfinae> - inline std::string save_minimal( Archive const & ) const - { - return std::to_string( x ); - } - - template ::value || - std::is_same::value> = cereal::traits::sfinae> - inline void load_minimal( Archive const &, std::string const & str ) - { - x = std::stoi( str ); - } - - template ::value || - std::is_same::value> = cereal::traits::sfinae> - inline std::int32_t save_minimal( Archive const & ) const - { - return x; - } - - template ::value || - std::is_same::value> = cereal::traits::sfinae> - inline void load_minimal( Archive const &, std::int32_t const & xx ) - { - x = xx; - } -}; - -template inline -void test_structs_minimal() -{ - std::random_device rd; - std::mt19937 gen(rd()); - - for(int ii=0; ii<100; ++ii) - { - TestStruct o_struct = { random_basic_string(gen), random_value(gen), - random_value(gen), random_value(gen) % 2 ? true : false }; - - Issue79Struct o_struct2 = { random_value(gen) }; - Issue79StructInternal o_struct3 = { random_value(gen) }; - - std::ostringstream os; - { - OArchive oar(os); - oar( o_struct ); - oar( o_struct2 ); - oar( o_struct3 ); - } - - decltype(o_struct) i_struct; - decltype(o_struct2) i_struct2; - decltype(o_struct3) i_struct3; - - std::istringstream is(os.str()); - { - IArchive iar(is); - iar( i_struct ); - iar( i_struct2 ); - iar( i_struct3 ); - } - - CHECK_EQ(o_struct.mm.x, i_struct.mm.x); - CHECK_EQ(o_struct.mmv.x, doctest::Approx(i_struct.mmv.x).epsilon(1e-5)); - - CHECK_EQ(o_struct.nmm.x, i_struct.nmm.x); - CHECK_EQ(o_struct.nmmv.x, i_struct.nmmv.x); - - CHECK_EQ(o_struct2.x, i_struct2.x); - - CHECK_EQ(o_struct3.x, i_struct3.x); - } -} - -#endif // CEREAL_TEST_STRUCTS_MINIMAL_H_ diff --git a/lib/cereal-1.3.0/unittests/structs_specialized.cpp b/lib/cereal-1.3.0/unittests/structs_specialized.cpp deleted file mode 100644 index ee5ffb727..000000000 --- a/lib/cereal-1.3.0/unittests/structs_specialized.cpp +++ /dev/null @@ -1,52 +0,0 @@ -/* - Copyright (c) 2014, Randolph Voorhies, Shane Grant - All rights reserved. - - Redistribution and use in source and binary forms, with or without - modification, are permitted provided that the following conditions are met: - * Redistributions of source code must retain the above copyright - notice, this list of conditions and the following disclaimer. - * Redistributions in binary form must reproduce the above copyright - notice, this list of conditions and the following disclaimer in the - documentation and/or other materials provided with the distribution. - * Neither the name of cereal nor the - names of its contributors may be used to endorse or promote products - derived from this software without specific prior written permission. - - THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND - ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED - WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE - DISCLAIMED. IN NO EVENT SHALL RANDOLPH VOORHIES AND SHANE GRANT BE LIABLE FOR ANY - DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES - (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; - LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND - ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT - (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS - SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. -*/ -#define DOCTEST_CONFIG_IMPLEMENT_WITH_MAIN -#include "structs_specialized.hpp" - -TEST_SUITE_BEGIN("structs_specialized"); - -TEST_CASE("binary_structs_specialized") -{ - test_structs_specialized(); -} - -TEST_CASE("portable_binary_structs_specialized") -{ - test_structs_specialized(); -} - -TEST_CASE("xml_structs_specialized") -{ - test_structs_specialized(); -} - -TEST_CASE("json_structs_specialized") -{ - test_structs_specialized(); -} - -TEST_SUITE_END(); diff --git a/lib/cereal-1.3.0/unittests/structs_specialized.hpp b/lib/cereal-1.3.0/unittests/structs_specialized.hpp deleted file mode 100644 index 0ef46fe03..000000000 --- a/lib/cereal-1.3.0/unittests/structs_specialized.hpp +++ /dev/null @@ -1,465 +0,0 @@ -/* - Copyright (c) 2014, Randolph Voorhies, Shane Grant - All rights reserved. - - Redistribution and use in source and binary forms, with or without - modification, are permitted provided that the following conditions are met: - * Redistributions of source code must retain the above copyright - notice, this list of conditions and the following disclaimer. - * Redistributions in binary form must reproduce the above copyright - notice, this list of conditions and the following disclaimer in the - documentation and/or other materials provided with the distribution. - * Neither the name of cereal nor the - names of its contributors may be used to endorse or promote products - derived from this software without specific prior written permission. - - THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND - ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED - WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE - DISCLAIMED. IN NO EVENT SHALL RANDOLPH VOORHIES AND SHANE GRANT BE LIABLE FOR ANY - DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES - (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; - LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND - ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT - (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS - SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. -*/ -#ifndef CEREAL_TEST_STRUCTS_MINIMAL_H_ -#define CEREAL_TEST_STRUCTS_MINIMAL_H_ -#include "common.hpp" - -struct BogusBase -{ - template - void serialize( Archive & ) {} - - template - void save( Archive & ) const {} - - template - void load( Archive & ) {} - - template - int save_minimal( Archive const & ) const { return 0; } - - template - void load_minimal( Archive const &, int const & ) {} -}; - -struct BogusBaseVersioned -{ - template - void serialize( Archive &, const std::uint32_t ) {} - - template - void save( Archive &, const std::uint32_t ) const {} - - template - void load( Archive &, const std::uint32_t ) {} - - template - int save_minimal( Archive const &, const std::uint32_t ) const { return 0; } - - template - void load_minimal( Archive const &, int const &, const std::uint32_t ) {} -}; - -struct BogusBasePolymorphic -{ - template - void serialize( Archive & ) {} - - virtual void doesNothing() {} - - virtual ~BogusBasePolymorphic() {} -}; - -class SpecializedMSerialize : public BogusBase -{ - public: - SpecializedMSerialize() = default; - SpecializedMSerialize( int xx ) : x(xx) {} - - int x; - - private: - friend class cereal::access; - template - void serialize( Archive & ar ) - { - ar( x ); - } -}; - -class SpecializedMSerializeVersioned : public BogusBaseVersioned -{ - public: - SpecializedMSerializeVersioned() = default; - SpecializedMSerializeVersioned( int xx ) : x(xx) {} - - int x; - - private: - friend class cereal::access; - template - void serialize( Archive & ar, const std::uint32_t ) - { - ar( x ); - } -}; - -class SpecializedMSplit : public BogusBase -{ - public: - SpecializedMSplit() = default; - SpecializedMSplit( int xx ) : x(xx) {} - - int x; - - private: - friend class cereal::access; - template - void save( Archive & ar ) const - { - ar( x ); - } - - template - void load( Archive & ar ) - { - ar( x ); - } -}; - -class SpecializedMSplitVersioned : public BogusBaseVersioned -{ - public: - SpecializedMSplitVersioned() = default; - SpecializedMSplitVersioned( int xx ) : x(xx) {} - - int x; - - private: - friend class cereal::access; - template - void save( Archive & ar, const std::uint32_t ) const - { - ar( x ); - } - - template - void load( Archive & ar, const std::uint32_t ) - { - ar( x ); - } -}; - -class SpecializedMSplitPolymorphic : public BogusBasePolymorphic -{ - public: - SpecializedMSplitPolymorphic() = default; - SpecializedMSplitPolymorphic( int xx ) : x(xx) {} - - virtual ~SpecializedMSplitPolymorphic() {} - - int x; - - private: - friend class cereal::access; - template - void save( Archive & ar ) const - { - ar( x ); - } - - template - void load( Archive & ar ) - { - ar( x ); - } -}; - -class SpecializedMSplitMinimal : public BogusBase -{ - public: - SpecializedMSplitMinimal() = default; - SpecializedMSplitMinimal( int xx ) : x(xx) {} - - int x; - - private: - friend class cereal::access; - template - int save_minimal( Archive const & ) const - { - return x; - } - - template - void load_minimal( Archive const &, int const & value ) - { - x = value; - } -}; - -class SpecializedMSplitVersionedMinimal : public BogusBaseVersioned -{ - public: - SpecializedMSplitVersionedMinimal() = default; - SpecializedMSplitVersionedMinimal( int xx ) : x(xx) {} - - int x; - - private: - friend class cereal::access; - template - int save_minimal( Archive const &, const std::uint32_t ) const - { - return x; - } - - template - void load_minimal( Archive const &, int const & value, const std::uint32_t ) - { - x = value; - } -}; - -class SpecializedNMSerialize : public BogusBase -{ - public: - SpecializedNMSerialize() = default; - SpecializedNMSerialize( int xx ) : x(xx) {} - - int x; -}; - -template -void serialize( Archive & ar, SpecializedNMSerialize & s ) -{ - ar( s.x ); -} - -class SpecializedNMSerializeVersioned : public BogusBaseVersioned -{ - public: - SpecializedNMSerializeVersioned() = default; - SpecializedNMSerializeVersioned( int xx ) : x(xx) {} - - int x; -}; - -template -void serialize( Archive & ar, SpecializedNMSerializeVersioned & s ) -{ - ar( s.x ); -} - -class SpecializedNMSplit : public BogusBase -{ - public: - SpecializedNMSplit() = default; - SpecializedNMSplit( int xx ) : x(xx) {} - - int x; -}; - -template -void load( Archive & ar, SpecializedNMSplit & s ) -{ - ar( s.x ); -} - -template -void save( Archive & ar, SpecializedNMSplit const & s ) -{ - ar( s.x ); -} - -class SpecializedNMSplitVersioned : public BogusBaseVersioned -{ - public: - SpecializedNMSplitVersioned() = default; - SpecializedNMSplitVersioned( int xx ) : x(xx) {} - - int x; -}; - -template -void load( Archive & ar, SpecializedNMSplitVersioned & s, const std::uint32_t ) -{ - ar( s.x ); -} - -template -void save( Archive & ar, SpecializedNMSplitVersioned const & s, const std::uint32_t ) -{ - ar( s.x ); -} - -class SpecializedNMSplitMinimal : public BogusBase -{ - public: - SpecializedNMSplitMinimal() = default; - SpecializedNMSplitMinimal( int xx ) : x(xx) {} - - int x; -}; - -template -void load_minimal( Archive const &, SpecializedNMSplitMinimal & s, int const & value ) -{ - s.x = value; -} - -template -int save_minimal( Archive const &, SpecializedNMSplitMinimal const & s ) -{ - return s.x; -} - -class SpecializedNMSplitVersionedMinimal : public BogusBaseVersioned -{ - public: - SpecializedNMSplitVersionedMinimal() = default; - SpecializedNMSplitVersionedMinimal( int xx ) : x(xx) {} - - int x; -}; - -template -void load_minimal( Archive const &, SpecializedNMSplitVersionedMinimal & s, int const & value, const std::uint32_t ) -{ - s.x = value; -} - -template -int save_minimal( Archive const &, SpecializedNMSplitVersionedMinimal const & s, const std::uint32_t ) -{ - return s.x; -} - -namespace cereal -{ - template struct specialize {}; - template struct specialize {}; - - template struct specialize {}; - template struct specialize {}; - template struct specialize {}; - - template struct specialize {}; - template struct specialize {}; - - template struct specialize {}; - template struct specialize {}; - - template struct specialize {}; - template struct specialize {}; - - template struct specialize {}; - template struct specialize {}; -} - -CEREAL_REGISTER_TYPE(SpecializedMSplitPolymorphic) -CEREAL_REGISTER_POLYMORPHIC_RELATION(BogusBasePolymorphic, SpecializedMSplitPolymorphic) - -template inline -void test_structs_specialized() -{ - std::random_device rd; - std::mt19937 gen(rd()); - - for(int ii=0; ii<100; ++ii) - { - SpecializedMSerialize o_iser = { random_value(gen) }; - SpecializedMSerializeVersioned o_iserv = { random_value(gen) }; - - SpecializedMSplit o_ispl = { random_value(gen) }; - SpecializedMSplitVersioned o_isplv = { random_value(gen) }; - - // added re: issue #180 - std::shared_ptr o_shared_ispl = std::make_shared( random_value(gen) ); - - SpecializedMSplitMinimal o_isplm = { random_value(gen) }; - SpecializedMSplitVersionedMinimal o_isplvm = { random_value(gen) }; - - SpecializedNMSerialize o_eser = { random_value(gen) }; - SpecializedNMSerializeVersioned o_eserv = { random_value(gen) }; - - SpecializedNMSplit o_espl = { random_value(gen) }; - SpecializedNMSplitVersioned o_esplv = { random_value(gen) }; - - SpecializedNMSplitMinimal o_esplm = { random_value(gen) }; - SpecializedNMSplitVersionedMinimal o_esplvm = { random_value(gen) }; - - - std::ostringstream os; - { - OArchive oar(os); - - oar( o_iser, o_iserv, - o_ispl, o_isplv, o_shared_ispl, - o_isplm, o_isplvm, - o_eser, o_eserv, - o_espl, o_esplv, - o_esplm, o_esplvm ); - } - - decltype(o_iser) i_iser; - decltype(o_iserv) i_iserv; - - decltype(o_ispl) i_ispl; - decltype(o_isplv) i_isplv; - - decltype(o_shared_ispl) i_shared_ispl; - - decltype(o_isplm) i_isplm; - decltype(o_isplvm) i_isplvm; - - decltype(o_eser) i_eser; - decltype(o_eserv) i_eserv; - - decltype(o_espl) i_espl; - decltype(o_esplv) i_esplv; - - decltype(o_esplm) i_esplm; - decltype(o_esplvm) i_esplvm; - - std::istringstream is(os.str()); - { - IArchive iar(is); - - iar( i_iser, i_iserv, - i_ispl, i_isplv, i_shared_ispl, - i_isplm, i_isplvm, - i_eser, i_eserv, - i_espl, i_esplv, - i_esplm, i_esplvm ); - } - - CHECK_EQ(i_iser.x, o_iser.x); - CHECK_EQ(i_iserv.x, o_iserv.x); - - CHECK_EQ(i_ispl.x, o_ispl.x); - CHECK_EQ(i_isplv.x, o_isplv.x); - - CHECK_EQ(dynamic_cast(i_shared_ispl.get())->x, dynamic_cast(o_shared_ispl.get())->x); - - CHECK_EQ(i_isplm.x, o_isplm.x); - CHECK_EQ(i_isplvm.x, o_isplvm.x); - - CHECK_EQ(i_eser.x, o_eser.x); - CHECK_EQ(i_eserv.x, o_eserv.x); - - CHECK_EQ(i_espl.x, o_espl.x); - CHECK_EQ(i_esplv.x, o_esplv.x); - - CHECK_EQ(i_esplm.x, o_esplm.x); - CHECK_EQ(i_esplvm.x, o_esplvm.x); - } -} - -#endif // CEREAL_TEST_STRUCTS_SPECIALIZED_H_ diff --git a/lib/cereal-1.3.0/unittests/tuple.cpp b/lib/cereal-1.3.0/unittests/tuple.cpp deleted file mode 100644 index 0ed974fa7..000000000 --- a/lib/cereal-1.3.0/unittests/tuple.cpp +++ /dev/null @@ -1,52 +0,0 @@ -/* - Copyright (c) 2014, Randolph Voorhies, Shane Grant - All rights reserved. - - Redistribution and use in source and binary forms, with or without - modification, are permitted provided that the following conditions are met: - * Redistributions of source code must retain the above copyright - notice, this list of conditions and the following disclaimer. - * Redistributions in binary form must reproduce the above copyright - notice, this list of conditions and the following disclaimer in the - documentation and/or other materials provided with the distribution. - * Neither the name of cereal nor the - names of its contributors may be used to endorse or promote products - derived from this software without specific prior written permission. - - THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND - ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED - WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE - DISCLAIMED. IN NO EVENT SHALL RANDOLPH VOORHIES AND SHANE GRANT BE LIABLE FOR ANY - DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES - (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; - LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND - ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT - (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS - SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. -*/ -#define DOCTEST_CONFIG_IMPLEMENT_WITH_MAIN -#include "tuple.hpp" - -TEST_SUITE_BEGIN("tuple"); - -TEST_CASE("binary_tuple") -{ - test_tuple(); -} - -TEST_CASE("portable_binary_tuple") -{ - test_tuple(); -} - -TEST_CASE("xml_tuple") -{ - test_tuple(); -} - -TEST_CASE("json_tuple") -{ - test_tuple(); -} - -TEST_SUITE_END(); diff --git a/lib/cereal-1.3.0/unittests/tuple.hpp b/lib/cereal-1.3.0/unittests/tuple.hpp deleted file mode 100644 index edb25b23b..000000000 --- a/lib/cereal-1.3.0/unittests/tuple.hpp +++ /dev/null @@ -1,101 +0,0 @@ -/* - Copyright (c) 2014, Randolph Voorhies, Shane Grant - All rights reserved. - - Redistribution and use in source and binary forms, with or without - modification, are permitted provided that the following conditions are met: - * Redistributions of source code must retain the above copyright - notice, this list of conditions and the following disclaimer. - * Redistributions in binary form must reproduce the above copyright - notice, this list of conditions and the following disclaimer in the - documentation and/or other materials provided with the distribution. - * Neither the name of cereal nor the - names of its contributors may be used to endorse or promote products - derived from this software without specific prior written permission. - - THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND - ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED - WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE - DISCLAIMED. IN NO EVENT SHALL RANDOLPH VOORHIES AND SHANE GRANT BE LIABLE FOR ANY - DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES - (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; - LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND - ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT - (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS - SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. -*/ -#ifndef CEREAL_TEST_TUPLE_H_ -#define CEREAL_TEST_TUPLE_H_ -#include "common.hpp" - -template inline -void test_tuple() -{ - std::random_device rd; - std::mt19937 gen(rd()); - - auto rng = [&](){ return random_value(gen); }; - - for(int ii=0; ii<100; ++ii) - { - auto o_podtuple = std::make_tuple( rng(), rng(), rng(), rng() ); - auto o_podtuple11 = std::make_tuple( rng(), rng(), rng(), rng(), rng(), rng(), - rng(), rng(), rng(), rng(), rng() ); - auto o_isertuple = std::make_tuple( StructInternalSerialize( rng(), rng() ), - StructInternalSerialize( rng(), rng() ), - StructInternalSerialize( rng(), rng() ), - StructInternalSerialize( rng(), rng() ) ); - auto o_ispltuple = std::make_tuple( StructInternalSplit( rng(), rng() ), - StructInternalSplit( rng(), rng() ), - StructInternalSplit( rng(), rng() ), - StructInternalSplit( rng(), rng() ) ); - auto o_esertuple = std::make_tuple( StructExternalSerialize( rng(), rng() ), - StructExternalSerialize( rng(), rng() ), - StructExternalSerialize( rng(), rng() ), - StructExternalSerialize( rng(), rng() ) ); - auto o_espltuple = std::make_tuple( StructExternalSerialize( rng(), rng() ), - StructExternalSerialize( rng(), rng() ), - StructExternalSerialize( rng(), rng() ), - StructExternalSerialize( rng(), rng() ) ); - - std::ostringstream os; - { - OArchive oar(os); - - oar(o_podtuple); - oar(o_podtuple11); - oar(o_isertuple); - oar(o_ispltuple); - oar(o_esertuple); - oar(o_espltuple); - } - - decltype( o_podtuple ) i_podtuple; - decltype( o_podtuple11 ) i_podtuple11; - decltype( o_isertuple ) i_isertuple; - decltype( o_ispltuple ) i_ispltuple; - decltype( o_esertuple ) i_esertuple; - decltype( o_espltuple ) i_espltuple; - - std::istringstream is(os.str()); - { - IArchive iar(is); - - iar(i_podtuple); - iar(i_podtuple11); - iar(i_isertuple); - iar(i_ispltuple); - iar(i_esertuple); - iar(i_espltuple); - } - - CHECK_EQ( i_podtuple, o_podtuple); - CHECK_EQ( i_podtuple11, o_podtuple11); - CHECK_EQ( i_isertuple, o_isertuple); - CHECK_EQ( i_ispltuple, o_ispltuple); - CHECK_EQ( i_esertuple, o_esertuple); - CHECK_EQ( i_espltuple, o_espltuple); - } -} - -#endif // CEREAL_TEST_TUPLE_H_ diff --git a/lib/cereal-1.3.0/unittests/unordered_loads.cpp b/lib/cereal-1.3.0/unittests/unordered_loads.cpp deleted file mode 100644 index 94cdcb76d..000000000 --- a/lib/cereal-1.3.0/unittests/unordered_loads.cpp +++ /dev/null @@ -1,42 +0,0 @@ -/* - Copyright (c) 2014, Randolph Voorhies, Shane Grant - All rights reserved. - - Redistribution and use in source and binary forms, with or without - modification, are permitted provided that the following conditions are met: - * Redistributions of source code must retain the above copyright - notice, this list of conditions and the following disclaimer. - * Redistributions in binary form must reproduce the above copyright - notice, this list of conditions and the following disclaimer in the - documentation and/or other materials provided with the distribution. - * Neither the name of cereal nor the - names of its contributors may be used to endorse or promote products - derived from this software without specific prior written permission. - - THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND - ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED - WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE - DISCLAIMED. IN NO EVENT SHALL RANDOLPH VOORHIES AND SHANE GRANT BE LIABLE FOR ANY - DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES - (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; - LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND - ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT - (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS - SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. -*/ -#define DOCTEST_CONFIG_IMPLEMENT_WITH_MAIN -#include "unordered_loads.hpp" - -TEST_SUITE_BEGIN("unordered_loads"); - -TEST_CASE("xml_unordered_loads") -{ - test_unordered_loads(); -} - -TEST_CASE("json_unordered_loads") -{ - test_unordered_loads(); -} - -TEST_SUITE_END(); diff --git a/lib/cereal-1.3.0/unittests/unordered_loads.hpp b/lib/cereal-1.3.0/unittests/unordered_loads.hpp deleted file mode 100644 index 278fb651b..000000000 --- a/lib/cereal-1.3.0/unittests/unordered_loads.hpp +++ /dev/null @@ -1,149 +0,0 @@ -/* - Copyright (c) 2014, Randolph Voorhies, Shane Grant - All rights reserved. - - Redistribution and use in source and binary forms, with or without - modification, are permitted provided that the following conditions are met: - * Redistributions of source code must retain the above copyright - notice, this list of conditions and the following disclaimer. - * Redistributions in binary form must reproduce the above copyright - notice, this list of conditions and the following disclaimer in the - documentation and/or other materials provided with the distribution. - * Neither the name of cereal nor the - names of its contributors may be used to endorse or promote products - derived from this software without specific prior written permission. - - THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND - ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED - WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE - DISCLAIMED. IN NO EVENT SHALL RANDOLPH VOORHIES AND SHANE GRANT BE LIABLE FOR ANY - DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES - (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; - LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND - ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT - (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS - SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. -*/ -#ifndef CEREAL_TEST_UNORDERED_LOADS_H_ -#define CEREAL_TEST_UNORDERED_LOADS_H_ -#include "common.hpp" - -struct unordered_naming -{ - int x; - int xx; - int y; - int z; - - template - void save( Archive & ar ) const - { - ar( CEREAL_NVP(x), - CEREAL_NVP(z), - CEREAL_NVP(y), - CEREAL_NVP(xx) ); - } - - template - void load( Archive & ar ) - { - ar( x, - CEREAL_NVP(y), - CEREAL_NVP(z), - CEREAL_NVP(xx) ); - } - - bool operator==( unordered_naming const & other ) const - { - return x == other.x && xx == other.xx && y == other.y && z == other.z; - } -}; - -std::ostream& operator<<(std::ostream& os, unordered_naming const & s) -{ - os << "[x: " << s.x << " xx: " << s.xx << " y: " << s.y << " z: " << s.z << "]"; - return os; -} - -template inline -void test_unordered_loads() -{ - std::random_device rd; - std::mt19937 gen(rd()); - - auto rngB = [&](){ return random_value( gen ) % 2 == 0; }; - auto rngI = [&](){ return random_value( gen ); }; - auto rngF = [&](){ return random_value( gen ); }; - auto rngD = [&](){ return random_value( gen ); }; - auto rngS = [&](){ return random_basic_string( gen ); }; - - for(int ii=0; ii<100; ++ii) - { - auto const name1 = rngS(); - auto const name2 = rngS(); - auto const name3 = rngS(); - auto const name4 = rngS(); - auto const name5 = rngS(); - auto const name6 = rngS(); - auto const name7 = rngS(); - - int o_int1 = rngI(); - double o_double2 = rngD(); - std::vector o_vecbool3 = { rngB(), rngB(), rngB(), rngB(), rngB() }; - int o_int4 = rngI(); - int o_int5 = rngI(); - int o_int6 = rngI(); - std::pair o_un7; - o_un7.first = rngF(); - o_un7.second.x = rngI(); - o_un7.second.xx = rngI(); - o_un7.second.y = rngI(); - o_un7.second.z = rngI(); - - std::ostringstream os; - { - OArchive oar(os); - - oar( cereal::make_nvp( name1, o_int1 ), - cereal::make_nvp( name2, o_double2 ), - cereal::make_nvp( name3, o_vecbool3 ), - cereal::make_nvp( name4, o_int4 ), - cereal::make_nvp( name5, o_int5 ), - cereal::make_nvp( name6, o_int6 ), - cereal::make_nvp( name7, o_un7 ) ); - } - - decltype(o_int1) i_int1; - decltype(o_double2) i_double2; - decltype(o_vecbool3) i_vecbool3; - decltype(o_int4) i_int4; - decltype(o_int5) i_int5; - decltype(o_int6) i_int6; - decltype(o_un7) i_un7; - - std::istringstream is(os.str()); - { - IArchive iar(is); - - iar( cereal::make_nvp( name7, i_un7 ), - cereal::make_nvp( name2, i_double2 ), - cereal::make_nvp( name4, i_int4 ), - cereal::make_nvp( name3, i_vecbool3 ), - cereal::make_nvp( name1, i_int1 ), - cereal::make_nvp( name5, i_int5 ), - i_int6 ); - } - - CHECK_EQ(o_int1, i_int1); - CHECK_EQ(o_double2, doctest::Approx(o_double2).epsilon(1e-5)); - CHECK_EQ(o_vecbool3.size(), i_vecbool3.size()); - check_collection(i_vecbool3, o_vecbool3); - CHECK_EQ(o_int4, i_int4); - CHECK_EQ(o_int5, i_int5); - CHECK_EQ(o_int6, i_int6); - CHECK_EQ(o_un7.first, i_un7.first); - CHECK_EQ(o_un7.second, i_un7.second); - } -} - -#endif // CEREAL_TEST_UNORDERED_LOADS_H_ diff --git a/lib/cereal-1.3.0/unittests/unordered_map.cpp b/lib/cereal-1.3.0/unittests/unordered_map.cpp deleted file mode 100644 index e78d69e59..000000000 --- a/lib/cereal-1.3.0/unittests/unordered_map.cpp +++ /dev/null @@ -1,52 +0,0 @@ -/* - Copyright (c) 2014, Randolph Voorhies, Shane Grant - All rights reserved. - - Redistribution and use in source and binary forms, with or without - modification, are permitted provided that the following conditions are met: - * Redistributions of source code must retain the above copyright - notice, this list of conditions and the following disclaimer. - * Redistributions in binary form must reproduce the above copyright - notice, this list of conditions and the following disclaimer in the - documentation and/or other materials provided with the distribution. - * Neither the name of cereal nor the - names of its contributors may be used to endorse or promote products - derived from this software without specific prior written permission. - - THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND - ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED - WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE - DISCLAIMED. IN NO EVENT SHALL RANDOLPH VOORHIES AND SHANE GRANT BE LIABLE FOR ANY - DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES - (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; - LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND - ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT - (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS - SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. -*/ -#define DOCTEST_CONFIG_IMPLEMENT_WITH_MAIN -#include "unordered_map.hpp" - -TEST_SUITE_BEGIN("unordered_map"); - -TEST_CASE("binary_unordered_map") -{ - test_unordered_map(); -} - -TEST_CASE("portable_binary_unordered_map") -{ - test_unordered_map(); -} - -TEST_CASE("xml_unordered_map") -{ - test_unordered_map(); -} - -TEST_CASE("json_unordered_map") -{ - test_unordered_map(); -} - -TEST_SUITE_END(); diff --git a/lib/cereal-1.3.0/unittests/unordered_map.hpp b/lib/cereal-1.3.0/unittests/unordered_map.hpp deleted file mode 100644 index 78961978d..000000000 --- a/lib/cereal-1.3.0/unittests/unordered_map.hpp +++ /dev/null @@ -1,124 +0,0 @@ -/* - Copyright (c) 2014, Randolph Voorhies, Shane Grant - All rights reserved. - - Redistribution and use in source and binary forms, with or without - modification, are permitted provided that the following conditions are met: - * Redistributions of source code must retain the above copyright - notice, this list of conditions and the following disclaimer. - * Redistributions in binary form must reproduce the above copyright - notice, this list of conditions and the following disclaimer in the - documentation and/or other materials provided with the distribution. - * Neither the name of cereal nor the - names of its contributors may be used to endorse or promote products - derived from this software without specific prior written permission. - - THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND - ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED - WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE - DISCLAIMED. IN NO EVENT SHALL RANDOLPH VOORHIES AND SHANE GRANT BE LIABLE FOR ANY - DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES - (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; - LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND - ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT - (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS - SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. -*/ -#ifndef CEREAL_TEST_UNORDERED_MAP_H_ -#define CEREAL_TEST_UNORDERED_MAP_H_ -#include "common.hpp" - -template inline -void test_unordered_map() -{ - std::random_device rd; - std::mt19937 gen(rd()); - - for(int ii=0; ii<100; ++ii) - { - std::unordered_map o_podunordered_map; - for(int j=0; j<100; ++j) - o_podunordered_map.insert({random_value(gen), random_value(gen)}); - - std::unordered_map o_iserunordered_map; - for(int j=0; j<100; ++j) - o_iserunordered_map.insert({random_value(gen), { random_value(gen), random_value(gen) }}); - - std::unordered_map o_isplunordered_map; - for(int j=0; j<100; ++j) - o_isplunordered_map.insert({random_value(gen), { random_value(gen), random_value(gen) }}); - - std::unordered_map o_eserunordered_map; - for(int j=0; j<100; ++j) - o_eserunordered_map.insert({random_value(gen), { random_value(gen), random_value(gen) }}); - - std::unordered_map o_esplunordered_map; - for(int j=0; j<100; ++j) - o_esplunordered_map.insert({random_value(gen), { random_value(gen), random_value(gen) }}); - - std::ostringstream os; - { - OArchive oar(os); - - oar(o_podunordered_map); - oar(o_iserunordered_map); - oar(o_isplunordered_map); - oar(o_eserunordered_map); - oar(o_esplunordered_map); - } - - std::unordered_map i_podunordered_map; - std::unordered_map i_iserunordered_map; - std::unordered_map i_isplunordered_map; - std::unordered_map i_eserunordered_map; - std::unordered_map i_esplunordered_map; - - std::istringstream is(os.str()); - { - IArchive iar(is); - - iar(i_podunordered_map); - iar(i_iserunordered_map); - iar(i_isplunordered_map); - iar(i_eserunordered_map); - iar(i_esplunordered_map); - } - - for(auto const & p : i_podunordered_map) - { - auto v = o_podunordered_map.find(p.first); - CHECK_NE(v, o_podunordered_map.end()); - CHECK_EQ(p.second, v->second); - } - - for(auto const & p : i_iserunordered_map) - { - auto v = o_iserunordered_map.find(p.first); - CHECK_NE(v, o_iserunordered_map.end()); - CHECK_EQ(p.second, v->second); - } - - for(auto const & p : i_isplunordered_map) - { - auto v = o_isplunordered_map.find(p.first); - CHECK_NE(v, o_isplunordered_map.end()); - CHECK_EQ(p.second, v->second); - } - - for(auto const & p : i_eserunordered_map) - { - auto v = o_eserunordered_map.find(p.first); - CHECK_NE(v, o_eserunordered_map.end()); - CHECK_EQ(p.second, v->second); - } - - for(auto const & p : i_esplunordered_map) - { - auto v = o_esplunordered_map.find(p.first); - CHECK_NE(v, o_esplunordered_map.end()); - CHECK_EQ(p.second, v->second); - } - } -} - -#endif // CEREAL_TEST_UNORDERED_MAP_H_ diff --git a/lib/cereal-1.3.0/unittests/unordered_multimap.cpp b/lib/cereal-1.3.0/unittests/unordered_multimap.cpp deleted file mode 100644 index bc0e3fe30..000000000 --- a/lib/cereal-1.3.0/unittests/unordered_multimap.cpp +++ /dev/null @@ -1,52 +0,0 @@ -/* - Copyright (c) 2014, Randolph Voorhies, Shane Grant - All rights reserved. - - Redistribution and use in source and binary forms, with or without - modification, are permitted provided that the following conditions are met: - * Redistributions of source code must retain the above copyright - notice, this list of conditions and the following disclaimer. - * Redistributions in binary form must reproduce the above copyright - notice, this list of conditions and the following disclaimer in the - documentation and/or other materials provided with the distribution. - * Neither the name of cereal nor the - names of its contributors may be used to endorse or promote products - derived from this software without specific prior written permission. - - THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND - ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED - WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE - DISCLAIMED. IN NO EVENT SHALL RANDOLPH VOORHIES AND SHANE GRANT BE LIABLE FOR ANY - DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES - (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; - LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND - ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT - (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS - SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. -*/ -#define DOCTEST_CONFIG_IMPLEMENT_WITH_MAIN -#include "unordered_multimap.hpp" - -TEST_SUITE_BEGIN("unordered_multimap"); - -TEST_CASE("binary_unordered_multimap") -{ - test_unordered_multimap(); -} - -TEST_CASE("portable_binary_unordered_multimap") -{ - test_unordered_multimap(); -} - -TEST_CASE("xml_unordered_multimap") -{ - test_unordered_multimap(); -} - -TEST_CASE("json_unordered_multimap") -{ - test_unordered_multimap(); -} - -TEST_SUITE_END(); diff --git a/lib/cereal-1.3.0/unittests/unordered_multimap.hpp b/lib/cereal-1.3.0/unittests/unordered_multimap.hpp deleted file mode 100644 index 6f000e6db..000000000 --- a/lib/cereal-1.3.0/unittests/unordered_multimap.hpp +++ /dev/null @@ -1,155 +0,0 @@ -/* - Copyright (c) 2014, Randolph Voorhies, Shane Grant - All rights reserved. - - Redistribution and use in source and binary forms, with or without - modification, are permitted provided that the following conditions are met: - * Redistributions of source code must retain the above copyright - notice, this list of conditions and the following disclaimer. - * Redistributions in binary form must reproduce the above copyright - notice, this list of conditions and the following disclaimer in the - documentation and/or other materials provided with the distribution. - * Neither the name of cereal nor the - names of its contributors may be used to endorse or promote products - derived from this software without specific prior written permission. - - THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND - ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED - WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE - DISCLAIMED. IN NO EVENT SHALL RANDOLPH VOORHIES AND SHANE GRANT BE LIABLE FOR ANY - DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES - (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; - LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND - ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT - (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS - SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. -*/ -#ifndef CEREAL_TEST_UNORDERED_MULTIMAP_H_ -#define CEREAL_TEST_UNORDERED_MULTIMAP_H_ -#include "common.hpp" - -template inline -void test_unordered_multimap() -{ - std::random_device rd; - std::mt19937 gen(rd()); - - for(int ii=0; ii<100; ++ii) - { - std::unordered_multimap o_podunordered_multimap; - for(int j=0; j<100; ++j) - { - auto key = random_value(gen); - o_podunordered_multimap.insert({key, random_value(gen)}); - o_podunordered_multimap.insert({key, random_value(gen)}); - } - - std::unordered_multimap o_iserunordered_multimap; - for(int j=0; j<100; ++j) - { - auto key = random_value(gen); - o_iserunordered_multimap.insert({key, { random_value(gen), random_value(gen) }}); - o_iserunordered_multimap.insert({key, { random_value(gen), random_value(gen) }}); - } - - std::unordered_multimap o_isplunordered_multimap; - for(int j=0; j<100; ++j) - { - auto key = random_value(gen); - o_isplunordered_multimap.insert({key, { random_value(gen), random_value(gen) }}); - o_isplunordered_multimap.insert({key, { random_value(gen), random_value(gen) }}); - } - - std::unordered_multimap o_eserunordered_multimap; - for(int j=0; j<100; ++j) - { - auto key = random_value(gen); - o_eserunordered_multimap.insert({key, { random_value(gen), random_value(gen) }}); - o_eserunordered_multimap.insert({key, { random_value(gen), random_value(gen) }}); - } - - std::unordered_multimap o_esplunordered_multimap; - for(int j=0; j<100; ++j) - { - auto key = random_value(gen); - o_esplunordered_multimap.insert({key, { random_value(gen), random_value(gen) }}); - o_esplunordered_multimap.insert({key, { random_value(gen), random_value(gen) }}); - } - - std::ostringstream os; - { - OArchive oar(os); - - oar(o_podunordered_multimap); - oar(o_iserunordered_multimap); - oar(o_isplunordered_multimap); - oar(o_eserunordered_multimap); - oar(o_esplunordered_multimap); - } - - std::unordered_multimap i_podunordered_multimap; - std::unordered_multimap i_iserunordered_multimap; - std::unordered_multimap i_isplunordered_multimap; - std::unordered_multimap i_eserunordered_multimap; - std::unordered_multimap i_esplunordered_multimap; - - std::istringstream is(os.str()); - { - IArchive iar(is); - - iar(i_podunordered_multimap); - iar(i_iserunordered_multimap); - iar(i_isplunordered_multimap); - iar(i_eserunordered_multimap); - iar(i_esplunordered_multimap); - } - - CHECK_EQ(i_podunordered_multimap.size(), o_podunordered_multimap.size()); - CHECK_EQ(i_iserunordered_multimap.size(), o_iserunordered_multimap.size()); - CHECK_EQ(i_isplunordered_multimap.size(), o_isplunordered_multimap.size()); - CHECK_EQ(i_eserunordered_multimap.size(), o_eserunordered_multimap.size()); - CHECK_EQ(i_esplunordered_multimap.size(), o_esplunordered_multimap.size()); - - for(auto const & p : i_podunordered_multimap) - { - size_t const bucket = o_podunordered_multimap.bucket(p.first); - auto bucket_begin = o_podunordered_multimap.begin(bucket); - auto bucket_end = o_podunordered_multimap.end(bucket); - CHECK_NE(std::find(bucket_begin, bucket_end, p), bucket_end); - } - - for(auto const & p : i_iserunordered_multimap) - { - size_t const bucket = o_iserunordered_multimap.bucket(p.first); - auto bucket_begin = o_iserunordered_multimap.begin(bucket); - auto bucket_end = o_iserunordered_multimap.end(bucket); - CHECK_NE(std::find(bucket_begin, bucket_end, p), bucket_end); - } - - for(auto const & p : i_isplunordered_multimap) - { - size_t const bucket = o_isplunordered_multimap.bucket(p.first); - auto bucket_begin = o_isplunordered_multimap.begin(bucket); - auto bucket_end = o_isplunordered_multimap.end(bucket); - CHECK_NE(std::find(bucket_begin, bucket_end, p), bucket_end); - } - - for(auto const & p : i_eserunordered_multimap) - { - size_t const bucket = o_eserunordered_multimap.bucket(p.first); - auto bucket_begin = o_eserunordered_multimap.begin(bucket); - auto bucket_end = o_eserunordered_multimap.end(bucket); - CHECK_NE(std::find(bucket_begin, bucket_end, p), bucket_end); - } - - for(auto const & p : i_esplunordered_multimap) - { - size_t const bucket = o_esplunordered_multimap.bucket(p.first); - auto bucket_begin = o_esplunordered_multimap.begin(bucket); - auto bucket_end = o_esplunordered_multimap.end(bucket); - CHECK_NE(std::find(bucket_begin, bucket_end, p), bucket_end); - } - } -} - -#endif // CEREAL_TEST_UNORDERED_MULTIMAP_H_ diff --git a/lib/cereal-1.3.0/unittests/unordered_multiset.cpp b/lib/cereal-1.3.0/unittests/unordered_multiset.cpp deleted file mode 100644 index b3dbb4c28..000000000 --- a/lib/cereal-1.3.0/unittests/unordered_multiset.cpp +++ /dev/null @@ -1,52 +0,0 @@ -/* - Copyright (c) 2014, Randolph Voorhies, Shane Grant - All rights reserved. - - Redistribution and use in source and binary forms, with or without - modification, are permitted provided that the following conditions are met: - * Redistributions of source code must retain the above copyright - notice, this list of conditions and the following disclaimer. - * Redistributions in binary form must reproduce the above copyright - notice, this list of conditions and the following disclaimer in the - documentation and/or other materials provided with the distribution. - * Neither the name of cereal nor the - names of its contributors may be used to endorse or promote products - derived from this software without specific prior written permission. - - THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND - ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED - WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE - DISCLAIMED. IN NO EVENT SHALL RANDOLPH VOORHIES AND SHANE GRANT BE LIABLE FOR ANY - DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES - (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; - LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND - ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT - (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS - SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. -*/ -#define DOCTEST_CONFIG_IMPLEMENT_WITH_MAIN -#include "unordered_multiset.hpp" - -TEST_SUITE_BEGIN("unordered_multiset"); - -TEST_CASE("binary_unordered_multiset") -{ - test_unordered_multiset(); -} - -TEST_CASE("portable_binary_unordered_multiset") -{ - test_unordered_multiset(); -} - -TEST_CASE("xml_unordered_multiset") -{ - test_unordered_multiset(); -} - -TEST_CASE("json_unordered_multiset") -{ - test_unordered_multiset(); -} - -TEST_SUITE_END(); diff --git a/lib/cereal-1.3.0/unittests/unordered_multiset.hpp b/lib/cereal-1.3.0/unittests/unordered_multiset.hpp deleted file mode 100644 index ae9d07236..000000000 --- a/lib/cereal-1.3.0/unittests/unordered_multiset.hpp +++ /dev/null @@ -1,134 +0,0 @@ -/* - Copyright (c) 2014, Randolph Voorhies, Shane Grant - All rights reserved. - - Redistribution and use in source and binary forms, with or without - modification, are permitted provided that the following conditions are met: - * Redistributions of source code must retain the above copyright - notice, this list of conditions and the following disclaimer. - * Redistributions in binary form must reproduce the above copyright - notice, this list of conditions and the following disclaimer in the - documentation and/or other materials provided with the distribution. - * Neither the name of cereal nor the - names of its contributors may be used to endorse or promote products - derived from this software without specific prior written permission. - - THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND - ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED - WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE - DISCLAIMED. IN NO EVENT SHALL RANDOLPH VOORHIES AND SHANE GRANT BE LIABLE FOR ANY - DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES - (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; - LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND - ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT - (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS - SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. -*/ -#ifndef CEREAL_TEST_UNORDERED_MULTISET_H_ -#define CEREAL_TEST_UNORDERED_MULTISET_H_ -#include "common.hpp" - -template inline -void test_unordered_multiset() -{ - std::random_device rd; - std::mt19937 gen(rd()); - - for(int ii=0; ii<100; ++ii) - { - std::unordered_multiset o_podunordered_multiset; - for(int j=0; j<100; ++j) - { - int value = random_value(gen); - o_podunordered_multiset.insert(value); - o_podunordered_multiset.insert(value); - } - - std::unordered_multiset> o_iserunordered_multiset; - for(int j=0; j<100; ++j) - { - StructInternalSerialize value = { random_value(gen), random_value(gen) }; - o_iserunordered_multiset.insert(value); - o_iserunordered_multiset.insert(value); - } - - std::unordered_multiset> o_isplunordered_multiset; - for(int j=0; j<100; ++j) - { - StructInternalSplit value = { random_value(gen), random_value(gen) }; - o_isplunordered_multiset.insert(value); - o_isplunordered_multiset.insert(value); - } - - std::unordered_multiset> o_eserunordered_multiset; - for(int j=0; j<100; ++j) - { - StructExternalSerialize value = { random_value(gen), random_value(gen) }; - o_eserunordered_multiset.insert(value); - o_eserunordered_multiset.insert(value); - } - - std::unordered_multiset> o_esplunordered_multiset; - for(int j=0; j<100; ++j) - { - StructExternalSplit value = { random_value(gen), random_value(gen) }; - o_esplunordered_multiset.insert(value); - o_esplunordered_multiset.insert(value); - } - - std::ostringstream os; - { - OArchive oar(os); - - oar(o_podunordered_multiset); - oar(o_iserunordered_multiset); - oar(o_isplunordered_multiset); - oar(o_eserunordered_multiset); - oar(o_esplunordered_multiset); - } - - std::unordered_multiset i_podunordered_multiset; - std::unordered_multiset> i_iserunordered_multiset; - std::unordered_multiset> i_isplunordered_multiset; - std::unordered_multiset> i_eserunordered_multiset; - std::unordered_multiset> i_esplunordered_multiset; - - std::istringstream is(os.str()); - { - IArchive iar(is); - - iar(i_podunordered_multiset); - iar(i_iserunordered_multiset); - iar(i_isplunordered_multiset); - iar(i_eserunordered_multiset); - iar(i_esplunordered_multiset); - } - - for(auto const & p : i_podunordered_multiset) - { - CHECK_EQ(o_podunordered_multiset.count(p), i_podunordered_multiset.count(p)); - } - - for(auto const & p : i_iserunordered_multiset) - { - CHECK_EQ(o_iserunordered_multiset.count(p), i_iserunordered_multiset.count(p)); - } - - for(auto const & p : i_isplunordered_multiset) - { - CHECK_EQ(o_isplunordered_multiset.count(p), i_isplunordered_multiset.count(p)); - } - - for(auto const & p : i_eserunordered_multiset) - { - CHECK_EQ(o_eserunordered_multiset.count(p), i_eserunordered_multiset.count(p)); - } - - for(auto const & p : i_esplunordered_multiset) - { - CHECK_EQ(o_esplunordered_multiset.count(p), i_esplunordered_multiset.count(p)); - } - } -} - -#endif // CEREAL_TEST_UNORDERED_MULTISET_H_ diff --git a/lib/cereal-1.3.0/unittests/unordered_set.cpp b/lib/cereal-1.3.0/unittests/unordered_set.cpp deleted file mode 100644 index 0000b045e..000000000 --- a/lib/cereal-1.3.0/unittests/unordered_set.cpp +++ /dev/null @@ -1,52 +0,0 @@ -/* - Copyright (c) 2014, Randolph Voorhies, Shane Grant - All rights reserved. - - Redistribution and use in source and binary forms, with or without - modification, are permitted provided that the following conditions are met: - * Redistributions of source code must retain the above copyright - notice, this list of conditions and the following disclaimer. - * Redistributions in binary form must reproduce the above copyright - notice, this list of conditions and the following disclaimer in the - documentation and/or other materials provided with the distribution. - * Neither the name of cereal nor the - names of its contributors may be used to endorse or promote products - derived from this software without specific prior written permission. - - THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND - ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED - WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE - DISCLAIMED. IN NO EVENT SHALL RANDOLPH VOORHIES AND SHANE GRANT BE LIABLE FOR ANY - DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES - (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; - LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND - ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT - (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS - SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. -*/ -#define DOCTEST_CONFIG_IMPLEMENT_WITH_MAIN -#include "unordered_set.hpp" - -TEST_SUITE_BEGIN("unordered_set"); - -TEST_CASE("binary_unordered_set") -{ - test_unordered_set(); -} - -TEST_CASE("portable_binary_unordered_set") -{ - test_unordered_set(); -} - -TEST_CASE("xml_unordered_set") -{ - test_unordered_set(); -} - -TEST_CASE("json_unordered_set") -{ - test_unordered_set(); -} - -TEST_SUITE_END(); diff --git a/lib/cereal-1.3.0/unittests/unordered_set.hpp b/lib/cereal-1.3.0/unittests/unordered_set.hpp deleted file mode 100644 index 334731363..000000000 --- a/lib/cereal-1.3.0/unittests/unordered_set.hpp +++ /dev/null @@ -1,114 +0,0 @@ -/* - Copyright (c) 2014, Randolph Voorhies, Shane Grant - All rights reserved. - - Redistribution and use in source and binary forms, with or without - modification, are permitted provided that the following conditions are met: - * Redistributions of source code must retain the above copyright - notice, this list of conditions and the following disclaimer. - * Redistributions in binary form must reproduce the above copyright - notice, this list of conditions and the following disclaimer in the - documentation and/or other materials provided with the distribution. - * Neither the name of cereal nor the - names of its contributors may be used to endorse or promote products - derived from this software without specific prior written permission. - - THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND - ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED - WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE - DISCLAIMED. IN NO EVENT SHALL RANDOLPH VOORHIES AND SHANE GRANT BE LIABLE FOR ANY - DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES - (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; - LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND - ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT - (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS - SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. -*/ -#ifndef CEREAL_TEST_UNORDERED_SET_H_ -#define CEREAL_TEST_UNORDERED_SET_H_ -#include "common.hpp" - -template inline -void test_unordered_set() -{ - std::random_device rd; - std::mt19937 gen(rd()); - - for(int ii=0; ii<100; ++ii) - { - std::unordered_set o_podunordered_set; - for(int j=0; j<100; ++j) - o_podunordered_set.insert(random_value(gen)); - - std::unordered_set> o_iserunordered_set; - for(int j=0; j<100; ++j) - o_iserunordered_set.insert({ random_value(gen), random_value(gen) }); - - std::unordered_set> o_isplunordered_set; - for(int j=0; j<100; ++j) - o_isplunordered_set.insert({ random_value(gen), random_value(gen) }); - - std::unordered_set> o_eserunordered_set; - for(int j=0; j<100; ++j) - o_eserunordered_set.insert({ random_value(gen), random_value(gen) }); - - std::unordered_set> o_esplunordered_set; - for(int j=0; j<100; ++j) - o_esplunordered_set.insert({ random_value(gen), random_value(gen) }); - - std::ostringstream os; - { - OArchive oar(os); - - oar(o_podunordered_set); - oar(o_iserunordered_set); - oar(o_isplunordered_set); - oar(o_eserunordered_set); - oar(o_esplunordered_set); - } - - std::unordered_set i_podunordered_set; - std::unordered_set> i_iserunordered_set; - std::unordered_set> i_isplunordered_set; - std::unordered_set> i_eserunordered_set; - std::unordered_set> i_esplunordered_set; - - std::istringstream is(os.str()); - { - IArchive iar(is); - - iar(i_podunordered_set); - iar(i_iserunordered_set); - iar(i_isplunordered_set); - iar(i_eserunordered_set); - iar(i_esplunordered_set); - } - - for(auto const & p : i_podunordered_set) - { - CHECK_EQ(o_podunordered_set.count(p), 1lu); - } - - for(auto const & p : i_iserunordered_set) - { - CHECK_EQ(o_iserunordered_set.count(p), 1lu); - } - - for(auto const & p : i_isplunordered_set) - { - CHECK_EQ(o_isplunordered_set.count(p), 1lu); - } - - for(auto const & p : i_eserunordered_set) - { - CHECK_EQ(o_eserunordered_set.count(p), 1lu); - } - - for(auto const & p : i_esplunordered_set) - { - CHECK_EQ(o_esplunordered_set.count(p), 1lu); - } - } -} - -#endif // CEREAL_TEST_UNORDERED_SET_H_ diff --git a/lib/cereal-1.3.0/unittests/user_data_adapters.cpp b/lib/cereal-1.3.0/unittests/user_data_adapters.cpp deleted file mode 100644 index 3c99fd06b..000000000 --- a/lib/cereal-1.3.0/unittests/user_data_adapters.cpp +++ /dev/null @@ -1,52 +0,0 @@ -/* - Copyright (c) 2014, Randolph Voorhies, Shane Grant - All rights reserved. - - Redistribution and use in source and binary forms, with or without - modification, are permitted provided that the following conditions are met: - * Redistributions of source code must retain the above copyright - notice, this list of conditions and the following disclaimer. - * Redistributions in binary form must reproduce the above copyright - notice, this list of conditions and the following disclaimer in the - documentation and/or other materials provided with the distribution. - * Neither the name of cereal nor the - names of its contributors may be used to endorse or promote products - derived from this software without specific prior written permission. - - THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND - ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED - WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE - DISCLAIMED. IN NO EVENT SHALL RANDOLPH VOORHIES AND SHANE GRANT BE LIABLE FOR ANY - DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES - (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; - LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND - ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT - (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS - SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. -*/ -#define DOCTEST_CONFIG_IMPLEMENT_WITH_MAIN -#include "user_data_adapters.hpp" - -TEST_SUITE_BEGIN("user_data_adapters"); - -TEST_CASE("binary_user_data_adapters") -{ - test_user_data_adapters(); -} - -TEST_CASE("portable_binary_user_data_adapters") -{ - test_user_data_adapters(); -} - -TEST_CASE("xml_user_data_adapters") -{ - test_user_data_adapters(); -} - -TEST_CASE("json_user_data_adapters") -{ - test_user_data_adapters(); -} - -TEST_SUITE_END(); diff --git a/lib/cereal-1.3.0/unittests/user_data_adapters.hpp b/lib/cereal-1.3.0/unittests/user_data_adapters.hpp deleted file mode 100644 index 23a2510c0..000000000 --- a/lib/cereal-1.3.0/unittests/user_data_adapters.hpp +++ /dev/null @@ -1,120 +0,0 @@ -/* - Copyright (c) 2014, Randolph Voorhies, Shane Grant - All rights reserved. - - Redistribution and use in source and binary forms, with or without - modification, are permitted provided that the following conditions are met: - * Redistributions of source code must retain the above copyright - notice, this list of conditions and the following disclaimer. - * Redistributions in binary form must reproduce the above copyright - notice, this list of conditions and the following disclaimer in the - documentation and/or other materials provided with the distribution. - * Neither the name of cereal nor the - names of its contributors may be used to endorse or promote products - derived from this software without specific prior written permission. - - THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND - ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED - WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE - DISCLAIMED. IN NO EVENT SHALL RANDOLPH VOORHIES AND SHANE GRANT BE LIABLE FOR ANY - DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES - (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; - LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND - ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT - (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS - SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. -*/ -#ifndef CEREAL_TEST_USER_DATA_ADAPTERS_H_ -#define CEREAL_TEST_USER_DATA_ADAPTERS_H_ - -#include "common.hpp" -#define CEREAL_FUTURE_EXPERIMENTAL -#include - -struct SomeStruct {}; - -struct UserData -{ - UserData( SomeStruct * pp, SomeStruct & r ) : - p(pp), ref(r) {} - - SomeStruct * p; - std::reference_wrapper ref; -}; - -struct UserStruct -{ - UserStruct( std::int32_t i, - SomeStruct * pointer, - SomeStruct & reference ) : - i32( i ), - p( pointer ), - ref( reference ) - { } - - UserStruct & operator=( UserStruct const & ) = delete; - - std::int32_t i32; - SomeStruct const * p; - SomeStruct & ref; - - template - void serialize( Archive & ar ) - { - ar( i32 ); - } - - template - static void load_and_construct( Archive & ar, cereal::construct & construct ) - { - std::int32_t ii; - ar( ii ); - auto & data = cereal::get_user_data( ar ); - construct( ii, data.p, data.ref.get() ); - } -}; - -template inline -void test_user_data_adapters() -{ - std::random_device rd; - std::mt19937 gen(rd()); - - auto rng = [&](){ return random_value(gen); }; - - for(int ii=0; ii<100; ++ii) - { - SomeStruct ss; - std::unique_ptr o_ptr( new UserStruct( rng(), &ss, ss ) ); - - std::ostringstream os; - { - OArchive oar(os); - - oar(o_ptr); - } - - decltype( o_ptr ) i_ptr; - - std::istringstream is(os.str()); - { - UserData ud(&ss, ss); - cereal::UserDataAdapter iar(ud, is); - - iar(i_ptr); - } - - CHECK_EQ( i_ptr->p, o_ptr->p ); - CHECK_EQ( std::addressof(i_ptr->ref), std::addressof(o_ptr->ref) ); - CHECK_EQ( i_ptr->i32, o_ptr->i32 ); - - std::istringstream bad_is(os.str()); - { - IArchive iar(bad_is); - - CHECK_THROWS_AS( iar(i_ptr), ::cereal::Exception ); - } - } -} - -#endif // CEREAL_TEST_USER_DATA_ADAPTERS_H_ diff --git a/lib/cereal-1.3.0/unittests/valarray.cpp b/lib/cereal-1.3.0/unittests/valarray.cpp deleted file mode 100644 index d0c70596e..000000000 --- a/lib/cereal-1.3.0/unittests/valarray.cpp +++ /dev/null @@ -1,52 +0,0 @@ -/* -Copyright (c) 2014, Randolph Voorhies, Shane Grant -All rights reserved. - -Redistribution and use in source and binary forms, with or without -modification, are permitted provided that the following conditions are met: -* Redistributions of source code must retain the above copyright -notice, this list of conditions and the following disclaimer. -* Redistributions in binary form must reproduce the above copyright -notice, this list of conditions and the following disclaimer in the -documentation and/or other materials provided with the distribution. -* Neither the name of cereal nor the -names of its contributors may be used to endorse or promote products -derived from this software without specific prior written permission. - -THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND -ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED -WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE -DISCLAIMED. IN NO EVENT SHALL RANDOLPH VOORHIES AND SHANE GRANT BE LIABLE FOR ANY -DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES -(INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; -LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND -ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT -(INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS -SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. -*/ -#define DOCTEST_CONFIG_IMPLEMENT_WITH_MAIN -#include "valarray.hpp" - -TEST_SUITE_BEGIN("valarray"); - -TEST_CASE("binary_valarray") -{ - test_valarray(); -} - -TEST_CASE("portable_binary_valarray") -{ - test_valarray(); -} - -TEST_CASE("xml_valarray") -{ - test_valarray(); -} - -TEST_CASE("json_valarray") -{ - test_valarray(); -} - -TEST_SUITE_END(); diff --git a/lib/cereal-1.3.0/unittests/valarray.hpp b/lib/cereal-1.3.0/unittests/valarray.hpp deleted file mode 100644 index 19df153be..000000000 --- a/lib/cereal-1.3.0/unittests/valarray.hpp +++ /dev/null @@ -1,101 +0,0 @@ -/* -Copyright (c) 2014, Randolph Voorhies, Shane Grant -All rights reserved. - -Redistribution and use in source and binary forms, with or without -modification, are permitted provided that the following conditions are met: -* Redistributions of source code must retain the above copyright -notice, this list of conditions and the following disclaimer. -* Redistributions in binary form must reproduce the above copyright -notice, this list of conditions and the following disclaimer in the -documentation and/or other materials provided with the distribution. -* Neither the name of cereal nor the -names of its contributors may be used to endorse or promote products -derived from this software without specific prior written permission. - -THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND -ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED -WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE -DISCLAIMED. IN NO EVENT SHALL RANDOLPH VOORHIES AND SHANE GRANT BE LIABLE FOR ANY -DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES -(INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; -LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND -ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT -(INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS -SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. -*/ -#ifndef CEREAL_TEST_VALARRAY_H_ -#define CEREAL_TEST_VALARRAY_H_ -#include "common.hpp" - -template inline -void test_valarray() -{ - std::random_device rd; - std::mt19937 gen(rd()); - - for (int ii = 0; ii<100; ++ii) - { - std::valarray o_podvalarray(100); - for (auto & elem : o_podvalarray) - elem = random_value(gen); - - std::valarray o_iservalarray(100); - for (auto & elem : o_iservalarray) - elem = StructInternalSerialize(random_value(gen), random_value(gen)); - - std::valarray o_isplvalarray(100); - for (auto & elem : o_isplvalarray) - elem = StructInternalSplit(random_value(gen), random_value(gen)); - - std::valarray o_eservalarray(100); - for (auto & elem : o_eservalarray) - elem = StructExternalSerialize(random_value(gen), random_value(gen)); - - std::valarray o_esplvalarray(100); - for (auto & elem : o_esplvalarray) - elem = StructExternalSplit(random_value(gen), random_value(gen)); - - std::ostringstream os; - { - OArchive oar(os); - - oar(o_podvalarray); - oar(o_iservalarray); - oar(o_isplvalarray); - oar(o_eservalarray); - oar(o_esplvalarray); - } - - std::valarray i_podvalarray; - std::valarray i_iservalarray; - std::valarray i_isplvalarray; - std::valarray i_eservalarray; - std::valarray i_esplvalarray; - - std::istringstream is(os.str()); - { - IArchive iar(is); - - iar(i_podvalarray); - iar(i_iservalarray); - iar(i_isplvalarray); - iar(i_eservalarray); - iar(i_esplvalarray); - } - - CHECK_EQ(i_podvalarray.size(), o_podvalarray.size()); - CHECK_EQ(i_iservalarray.size(), o_iservalarray.size()); - CHECK_EQ(i_isplvalarray.size(), o_isplvalarray.size()); - CHECK_EQ(i_eservalarray.size(), o_eservalarray.size()); - CHECK_EQ(i_esplvalarray.size(), o_esplvalarray.size()); - - check_collection(i_podvalarray , o_podvalarray ); - check_collection(i_iservalarray, o_iservalarray); - check_collection(i_isplvalarray, o_isplvalarray); - check_collection(i_eservalarray, o_eservalarray); - check_collection(i_esplvalarray, o_esplvalarray); - } -} - -#endif // CEREAL_TEST_VALARRAY_H_ diff --git a/lib/cereal-1.3.0/unittests/vector.cpp b/lib/cereal-1.3.0/unittests/vector.cpp deleted file mode 100644 index 064a9b474..000000000 --- a/lib/cereal-1.3.0/unittests/vector.cpp +++ /dev/null @@ -1,52 +0,0 @@ -/* - Copyright (c) 2014, Randolph Voorhies, Shane Grant - All rights reserved. - - Redistribution and use in source and binary forms, with or without - modification, are permitted provided that the following conditions are met: - * Redistributions of source code must retain the above copyright - notice, this list of conditions and the following disclaimer. - * Redistributions in binary form must reproduce the above copyright - notice, this list of conditions and the following disclaimer in the - documentation and/or other materials provided with the distribution. - * Neither the name of cereal nor the - names of its contributors may be used to endorse or promote products - derived from this software without specific prior written permission. - - THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND - ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED - WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE - DISCLAIMED. IN NO EVENT SHALL RANDOLPH VOORHIES AND SHANE GRANT BE LIABLE FOR ANY - DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES - (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; - LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND - ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT - (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS - SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. -*/ -#define DOCTEST_CONFIG_IMPLEMENT_WITH_MAIN -#include "vector.hpp" - -TEST_SUITE_BEGIN("vector"); - -TEST_CASE("binary_vector") -{ - test_vector(); -} - -TEST_CASE("portable_binary_vector") -{ - test_vector(); -} - -TEST_CASE("xml_vector") -{ - test_vector(); -} - -TEST_CASE("json_vector") -{ - test_vector(); -} - -TEST_SUITE_END(); diff --git a/lib/cereal-1.3.0/unittests/vector.hpp b/lib/cereal-1.3.0/unittests/vector.hpp deleted file mode 100644 index a0297905b..000000000 --- a/lib/cereal-1.3.0/unittests/vector.hpp +++ /dev/null @@ -1,110 +0,0 @@ -/* - Copyright (c) 2014, Randolph Voorhies, Shane Grant - All rights reserved. - - Redistribution and use in source and binary forms, with or without - modification, are permitted provided that the following conditions are met: - * Redistributions of source code must retain the above copyright - notice, this list of conditions and the following disclaimer. - * Redistributions in binary form must reproduce the above copyright - notice, this list of conditions and the following disclaimer in the - documentation and/or other materials provided with the distribution. - * Neither the name of cereal nor the - names of its contributors may be used to endorse or promote products - derived from this software without specific prior written permission. - - THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND - ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED - WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE - DISCLAIMED. IN NO EVENT SHALL RANDOLPH VOORHIES AND SHANE GRANT BE LIABLE FOR ANY - DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES - (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; - LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND - ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT - (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS - SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. -*/ -#ifndef CEREAL_TEST_VECTOR_H_ -#define CEREAL_TEST_VECTOR_H_ -#include "common.hpp" - -template inline -void test_vector() -{ - std::random_device rd; - std::mt19937 gen(rd()); - - for(int ii=0; ii<100; ++ii) - { - std::vector o_podvector(100); - for(auto & elem : o_podvector) - elem = random_value(gen); - - std::vector o_boolvector; o_boolvector.resize(100); - for( size_t i = 0; i < 100; ++i ) - o_boolvector[i] = (random_value(gen) % 2) == 0; - - std::vector o_iservector(100); - for(auto & elem : o_iservector) - elem = StructInternalSerialize( random_value(gen), random_value(gen) ); - - std::vector o_isplvector(100); - for(auto & elem : o_isplvector) - elem = StructInternalSplit( random_value(gen), random_value(gen) ); - - std::vector o_eservector(100); - for(auto & elem : o_eservector) - elem = StructExternalSerialize( random_value(gen), random_value(gen) ); - - std::vector o_esplvector(100); - for(auto & elem : o_esplvector) - elem = StructExternalSplit( random_value(gen), random_value(gen) ); - - std::ostringstream os; - { - OArchive oar(os); - - oar(o_podvector); - oar(o_boolvector); - oar(o_iservector); - oar(o_isplvector); - oar(o_eservector); - oar(o_esplvector); - } - - std::vector i_podvector; - std::vector i_boolvector; - std::vector i_iservector; - std::vector i_isplvector; - std::vector i_eservector; - std::vector i_esplvector; - - std::istringstream is(os.str()); - { - IArchive iar(is); - - iar(i_podvector); - iar(i_boolvector); - iar(i_iservector); - iar(i_isplvector); - iar(i_eservector); - iar(i_esplvector); - } - - CHECK_EQ(i_podvector.size(), o_podvector.size()); - CHECK_EQ(i_boolvector.size(), o_boolvector.size()); - CHECK_EQ(i_iservector.size(), o_iservector.size()); - CHECK_EQ(i_isplvector.size(), o_isplvector.size()); - CHECK_EQ(i_eservector.size(), o_eservector.size()); - CHECK_EQ(i_esplvector.size(), o_esplvector.size()); - - check_collection(i_podvector, o_podvector ); - check_collection(i_boolvector, o_boolvector); - check_collection(i_iservector, o_iservector); - check_collection(i_isplvector, o_isplvector); - check_collection(i_eservector, o_eservector); - check_collection(i_esplvector, o_esplvector); - } -} - -#endif // CEREAL_TEST_VECTOR_H_ diff --git a/lib/cereal-1.3.0/unittests/versioning.cpp b/lib/cereal-1.3.0/unittests/versioning.cpp deleted file mode 100644 index e109e6431..000000000 --- a/lib/cereal-1.3.0/unittests/versioning.cpp +++ /dev/null @@ -1,74 +0,0 @@ -/* - Copyright (c) 2014, Randolph Voorhies, Shane Grant - All rights reserved. - - Redistribution and use in source and binary forms, with or without - modification, are permitted provided that the following conditions are met: - * Redistributions of source code must retain the above copyright - notice, this list of conditions and the following disclaimer. - * Redistributions in binary form must reproduce the above copyright - notice, this list of conditions and the following disclaimer in the - documentation and/or other materials provided with the distribution. - * Neither the name of cereal nor the - names of its contributors may be used to endorse or promote products - derived from this software without specific prior written permission. - - THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND - ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED - WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE - DISCLAIMED. IN NO EVENT SHALL RANDOLPH VOORHIES AND SHANE GRANT BE LIABLE FOR ANY - DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES - (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; - LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND - ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT - (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS - SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. -*/ -#define DOCTEST_CONFIG_IMPLEMENT_WITH_MAIN -#include "versioning.hpp" - -TEST_SUITE_BEGIN("versioning"); - -TEST_CASE("binary_versioning") -{ - test_versioning(); -} - -TEST_CASE("portable_binary_versioning") -{ - test_versioning(); -} - -TEST_CASE("xml_versioning") -{ - test_versioning(); -} - -TEST_CASE("json_versioning") -{ - test_versioning(); -} - -#if CEREAL_THREAD_SAFE -TEST_CASE("binary_versioning_threading") -{ - test_versioning_threading(); -} - -TEST_CASE("portable_binary_versioning_threading") -{ - test_versioning_threading(); -} - -TEST_CASE("xml_versioning_threading") -{ - test_versioning_threading(); -} - -TEST_CASE("json_versioning_threading") -{ - test_versioning_threading(); -} -#endif // CEREAL_THREAD_SAFE - -TEST_SUITE_END(); diff --git a/lib/cereal-1.3.0/unittests/versioning.hpp b/lib/cereal-1.3.0/unittests/versioning.hpp deleted file mode 100644 index 33e21d261..000000000 --- a/lib/cereal-1.3.0/unittests/versioning.hpp +++ /dev/null @@ -1,217 +0,0 @@ -/* - Copyright (c) 2014, Randolph Voorhies, Shane Grant - All rights reserved. - - Redistribution and use in source and binary forms, with or without - modification, are permitted provided that the following conditions are met: - * Redistributions of source code must retain the above copyright - notice, this list of conditions and the following disclaimer. - * Redistributions in binary form must reproduce the above copyright - notice, this list of conditions and the following disclaimer in the - documentation and/or other materials provided with the distribution. - * Neither the name of cereal nor the - names of its contributors may be used to endorse or promote products - derived from this software without specific prior written permission. - - THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND - ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED - WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE - DISCLAIMED. IN NO EVENT SHALL RANDOLPH VOORHIES AND SHANE GRANT BE LIABLE FOR ANY - DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES - (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; - LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND - ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT - (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS - SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. -*/ -#ifndef CEREAL_TEST_VERSIONING_H_ -#define CEREAL_TEST_VERSIONING_H_ -#include "common.hpp" - -#if CEREAL_THREAD_SAFE -#include -#endif - -namespace Nested -{ - struct NestedClass - { - int x; - - template - void serialize( Archive & ar ) - { ar( x ); } - }; -} - -CEREAL_CLASS_VERSION( Nested::NestedClass, 1 ) - -class VersionStructMS -{ - public: - bool x; - std::uint32_t v; - - private: - friend class cereal::access; - template - void serialize( Archive & ar, std::uint32_t const version ) - { - ar( x ); - v = version; - } -}; - -struct VersionStructMSP -{ - uint8_t x; - std::uint32_t v; - template - void save( Archive & ar, std::uint32_t const /*version*/ ) const - { - ar( x ); - } - - template - void load( Archive & ar, std::uint32_t const version ) - { - ar( x ); - v = version; - } -}; - -struct VersionStructNMS -{ - std::int32_t x; - std::uint32_t v; -}; - -template -void serialize( Archive & ar, VersionStructNMS & vnms, const std::uint32_t version ) -{ - ar( vnms.x ); - vnms.v = version; -} - -struct VersionStructNMSP -{ - double x; - std::uint32_t v; -}; - -template -void save( Archive & ar, VersionStructNMSP const & vnms, const std::uint32_t /*version*/ ) -{ - ar( vnms.x ); -} - -template -void load( Archive & ar, VersionStructNMSP & vnms, const std::uint32_t version ) -{ - ar( vnms.x ); - vnms.v = version; -} - -CEREAL_CLASS_VERSION( VersionStructMSP, 33 ) -CEREAL_CLASS_VERSION( VersionStructNMS, 66 ) -CEREAL_CLASS_VERSION( VersionStructNMSP, 99 ) - -template inline -void test_versioning() -{ - std::random_device rd; - std::mt19937 gen(rd()); - - #if CEREAL_THREAD_SAFE - #include - static std::mutex testMutex; - #endif - - for(size_t i=0; i<100; ++i) - { - VersionStructMS o_MS = {random_value(gen) % 2 ? true : false, 1}; - VersionStructMSP o_MSP = {random_value(gen), 1}; - VersionStructNMS o_NMS = {random_value(gen), 1}; - VersionStructNMSP o_NMSP = {random_value(gen), 1}; - VersionStructMS o_MS2 = {random_value(gen) % 2 ? true : false, 1}; - VersionStructMSP o_MSP2 = {random_value(gen), 1}; - VersionStructNMS o_NMS2 = {random_value(gen), 1}; - VersionStructNMSP o_NMSP2 = {random_value(gen), 1}; - - std::ostringstream os; - { - OArchive oar(os); - oar( o_MS ); - oar( o_MSP ); - oar( o_NMS ); - oar( o_NMSP ); - oar( o_MS2 ); - oar( o_MSP2 ); - oar( o_NMS2 ); - oar( o_NMSP2 ); - } - - decltype(o_MS) i_MS; - decltype(o_MSP) i_MSP; - decltype(o_NMS) i_NMS; - decltype(o_NMSP) i_NMSP; - decltype(o_MS2) i_MS2; - decltype(o_MSP2) i_MSP2; - decltype(o_NMS2) i_NMS2; - decltype(o_NMSP2) i_NMSP2; - - std::istringstream is(os.str()); - { - IArchive iar(is); - iar( i_MS ); - iar( i_MSP ); - iar( i_NMS ); - iar( i_NMSP ); - iar( i_MS2 ); - iar( i_MSP2 ); - iar( i_NMS2 ); - iar( i_NMSP2 ); - } - - #if CEREAL_THREAD_SAFE - std::lock_guard lock( testMutex ); - #endif - - CHECK_EQ(o_MS.x, i_MS.x); - CHECK_EQ(i_MS.v, 0u); - CHECK_EQ(o_MSP.x, i_MSP.x); - CHECK_EQ(i_MSP.v, 33u); - CHECK_EQ(o_NMS.x, i_NMS.x); - CHECK_EQ(i_NMS.v, 66u); - CHECK_EQ(o_NMSP.x, doctest::Approx(i_NMSP.x).epsilon(1e-5)); - CHECK_EQ(i_NMSP.v, 99u); - - CHECK_EQ(o_MS2.x, i_MS2.x); - CHECK_EQ(i_MS2.v, 0u); - CHECK_EQ(o_MSP2.x, i_MSP2.x); - CHECK_EQ(i_MSP2.v, 33u); - CHECK_EQ(o_NMS2.x, i_NMS2.x); - CHECK_EQ(i_NMS2.v, 66u); - CHECK_EQ(o_NMSP2.x, doctest::Approx(i_NMSP2.x).epsilon(1e-5)); - CHECK_EQ(i_NMSP2.v, 99u); - } -} - -#if CEREAL_THREAD_SAFE -template inline -void test_versioning_threading() -{ - std::vector> pool; - for( size_t i = 0; i < 100; ++i ) - pool.emplace_back( std::async( std::launch::async, - [](){ test_versioning(); return true; } ) ); - - for( auto & future : pool ) - future.wait(); - - for( auto & future : pool ) - CHECK_UNARY( future.get() ); -} -#endif // CEREAL_THREAD_SAFE - -#endif // CEREAL_TEST_VERSIONING_H_ diff --git a/lib/cereal-1.3.0/include/cereal/access.hpp b/lib/cereal/access.hpp similarity index 99% rename from lib/cereal-1.3.0/include/cereal/access.hpp rename to lib/cereal/access.hpp index d7917bdf1..87d386cd7 100644 --- a/lib/cereal-1.3.0/include/cereal/access.hpp +++ b/lib/cereal/access.hpp @@ -11,14 +11,14 @@ * Redistributions in binary form must reproduce the above copyright notice, this list of conditions and the following disclaimer in the documentation and/or other materials provided with the distribution. - * Neither the name of cereal nor the + * Neither the name of the copyright holder nor the names of its contributors may be used to endorse or promote products derived from this software without specific prior written permission. THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE - DISCLAIMED. IN NO EVENT SHALL RANDOLPH VOORHIES OR SHANE GRANT BE LIABLE FOR ANY + DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND diff --git a/lib/cereal-1.3.0/include/cereal/archives/binary.hpp b/lib/cereal/archives/binary.hpp similarity index 97% rename from lib/cereal-1.3.0/include/cereal/archives/binary.hpp rename to lib/cereal/archives/binary.hpp index d8c531831..0bded0113 100644 --- a/lib/cereal-1.3.0/include/cereal/archives/binary.hpp +++ b/lib/cereal/archives/binary.hpp @@ -11,14 +11,14 @@ * Redistributions in binary form must reproduce the above copyright notice, this list of conditions and the following disclaimer in the documentation and/or other materials provided with the distribution. - * Neither the name of cereal nor the + * Neither the name of the copyright holder nor the names of its contributors may be used to endorse or promote products derived from this software without specific prior written permission. THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE - DISCLAIMED. IN NO EVENT SHALL RANDOLPH VOORHIES OR SHANE GRANT BE LIABLE FOR ANY + DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND diff --git a/lib/cereal-1.3.0/include/cereal/cereal.hpp b/lib/cereal/cereal.hpp similarity index 94% rename from lib/cereal-1.3.0/include/cereal/cereal.hpp rename to lib/cereal/cereal.hpp index 50a76ee57..720383469 100644 --- a/lib/cereal-1.3.0/include/cereal/cereal.hpp +++ b/lib/cereal/cereal.hpp @@ -11,14 +11,14 @@ * Redistributions in binary form must reproduce the above copyright notice, this list of conditions and the following disclaimer in the documentation and/or other materials provided with the distribution. - * Neither the name of cereal nor the + * Neither the name of the copyright holder nor the names of its contributors may be used to endorse or promote products derived from this software without specific prior written permission. THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE - DISCLAIMED. IN NO EVENT SHALL RANDOLPH VOORHIES OR SHANE GRANT BE LIABLE FOR ANY + DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND @@ -176,7 +176,7 @@ namespace cereal a serialization function. Classes with no data members are considered to be empty. Be warned that if this is enabled and you attempt to serialize an empty class with improperly formed serialize or load/save functions, no - static error will occur - the error will propogate silently and your + static error will occur - the error will propagate silently and your intended serialization functions may not be called. You can manually ensure that your classes that have custom serialization are correct by using the traits is_output_serializable and is_input_serializable @@ -258,6 +258,26 @@ namespace cereal Interfaces for other forms of serialization functions is similar. This macro should be placed at global scope. @ingroup Utility */ + + //! On C++17, define the StaticObject as inline to merge the definitions across TUs + //! This prevents multiple definition errors when this macro appears in a header file + //! included in multiple TUs. + #ifdef CEREAL_HAS_CPP17 + #define CEREAL_CLASS_VERSION(TYPE, VERSION_NUMBER) \ + namespace cereal { namespace detail { \ + template <> struct Version \ + { \ + static std::uint32_t registerVersion() \ + { \ + ::cereal::detail::StaticObject::getInstance().mapping.emplace( \ + std::type_index(typeid(TYPE)).hash_code(), VERSION_NUMBER ); \ + return VERSION_NUMBER; \ + } \ + static inline const std::uint32_t version = registerVersion(); \ + CEREAL_UNUSED_FUNCTION \ + }; /* end Version */ \ + } } // end namespaces + #else #define CEREAL_CLASS_VERSION(TYPE, VERSION_NUMBER) \ namespace cereal { namespace detail { \ template <> struct Version \ @@ -275,6 +295,8 @@ namespace cereal Version::registerVersion(); \ } } // end namespaces + #endif + // ###################################################################### //! The base output archive class /*! This is the base output archive for all output archives. If you create @@ -369,12 +391,17 @@ namespace cereal point to the same data. @internal - @param addr The address (see shared_ptr get()) pointed to by the shared pointer + @param sharedPointer The shared pointer itself (the address is taken via get()). + The archive takes a copy to prevent the memory location to be freed + as long as the address is used as id. This is needed to prevent CVE-2020-11105. @return A key that uniquely identifies the pointer */ - inline std::uint32_t registerSharedPointer( void const * addr ) + inline std::uint32_t registerSharedPointer(const std::shared_ptr& sharedPointer) { + void const * addr = sharedPointer.get(); + // Handle null pointers by just returning 0 if(addr == 0) return 0; + itsSharedPointerStorage.push_back(sharedPointer); auto id = itsSharedPointerMap.find( addr ); if( id == itsSharedPointerMap.end() ) @@ -454,7 +481,7 @@ namespace cereal template inline ArchiveType & processImpl(DeferredData const & d) { - std::function deferment( [=](){ self->process( d.value ); } ); + std::function deferment( [this, d](){ self->process( d.value ); } ); itsDeferments.emplace_back( std::move(deferment) ); return *self; @@ -645,6 +672,10 @@ namespace cereal //! Maps from addresses to pointer ids std::unordered_map itsSharedPointerMap; + //! Copy of shared pointers used in #itsSharedPointerMap to make sure they are kept alive + // during lifetime of itsSharedPointerMap to prevent CVE-2020-11105. + std::vector> itsSharedPointerStorage; + //! The id to be given to the next pointer std::uint32_t itsCurrentPointerId; @@ -789,7 +820,7 @@ namespace cereal @internal @param id The unique id that was serialized for the polymorphic type - @return The string identifier for the tyep */ + @return The string identifier for the type */ inline std::string getPolymorphicName(std::uint32_t const id) { auto name = itsPolymorphicTypeMap.find( id ); @@ -806,7 +837,7 @@ namespace cereal @internal @param id The unique identifier for the polymorphic type - @param name The name associated with the tyep */ + @param name The name associated with the type */ inline void registerPolymorphicName(std::uint32_t const id, std::string const & name) { std::uint32_t const stripped_id = id & ~detail::msb_32bit; @@ -859,7 +890,7 @@ namespace cereal template inline ArchiveType & processImpl(DeferredData const & d) { - std::function deferment( [=](){ self->process( d.value ); } ); + std::function deferment( [this, d](){ self->process( d.value ); } ); itsDeferments.emplace_back( std::move(deferment) ); return *self; diff --git a/lib/cereal-1.3.0/include/cereal/details/helpers.hpp b/lib/cereal/details/helpers.hpp similarity index 99% rename from lib/cereal-1.3.0/include/cereal/details/helpers.hpp rename to lib/cereal/details/helpers.hpp index 7b4c4ad39..8dafb8ec3 100644 --- a/lib/cereal-1.3.0/include/cereal/details/helpers.hpp +++ b/lib/cereal/details/helpers.hpp @@ -12,14 +12,14 @@ * Redistributions in binary form must reproduce the above copyright notice, this list of conditions and the following disclaimer in the documentation and/or other materials provided with the distribution. - * Neither the name of cereal nor the + * Neither the name of the copyright holder nor the names of its contributors may be used to endorse or promote products derived from this software without specific prior written permission. THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE - DISCLAIMED. IN NO EVENT SHALL RANDOLPH VOORHIES OR SHANE GRANT BE LIABLE FOR ANY + DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND diff --git a/lib/cereal-1.3.0/include/cereal/details/polymorphic_impl_fwd.hpp b/lib/cereal/details/polymorphic_impl_fwd.hpp similarity index 95% rename from lib/cereal-1.3.0/include/cereal/details/polymorphic_impl_fwd.hpp rename to lib/cereal/details/polymorphic_impl_fwd.hpp index c13ce233f..83ae7fad5 100644 --- a/lib/cereal-1.3.0/include/cereal/details/polymorphic_impl_fwd.hpp +++ b/lib/cereal/details/polymorphic_impl_fwd.hpp @@ -12,14 +12,14 @@ * Redistributions in binary form must reproduce the above copyright notice, this list of conditions and the following disclaimer in the documentation and/or other materials provided with the distribution. - * Neither the name of cereal nor the + * Neither the name of the copyright holder nor the names of its contributors may be used to endorse or promote products derived from this software without specific prior written permission. THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE - DISCLAIMED. IN NO EVENT SHALL RANDOLPH VOORHIES OR SHANE GRANT BE LIABLE FOR ANY + DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND diff --git a/lib/cereal-1.3.0/include/cereal/details/static_object.hpp b/lib/cereal/details/static_object.hpp similarity index 93% rename from lib/cereal-1.3.0/include/cereal/details/static_object.hpp rename to lib/cereal/details/static_object.hpp index cd30348c3..10f727370 100644 --- a/lib/cereal-1.3.0/include/cereal/details/static_object.hpp +++ b/lib/cereal/details/static_object.hpp @@ -11,13 +11,13 @@ * Redistributions in binary form must reproduce the above copyright notice, this list of conditions and the following disclaimer in the documentation and/or other materials provided with the distribution. - * Neither the name of cereal nor the + * Neither the name of the copyright holder nor the names of its contributors may be used to endorse or promote products derived from this software without specific prior written permission. THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE - DISCLAIMED. IN NO EVENT SHALL RANDOLPH VOORHIES OR SHANE GRANT BE LIABLE FOR ANY + DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND @@ -44,7 +44,7 @@ License, Version 1.0. (See accompanying file LICENSE_1_0.txt or copy at http://www.boost.org/LICENSE_1_0.txt) */ -#ifdef _MSC_VER +#if defined(_MSC_VER) && !defined(__clang__) # define CEREAL_DLL_EXPORT __declspec(dllexport) # define CEREAL_USED #else // clang or gcc @@ -94,7 +94,8 @@ namespace cereal std::unique_lock lock; #else public: - LockGuard(LockGuard const &) = default; // prevents implicit copy ctor warning + LockGuard() = default; + LockGuard(LockGuard const &) = default; // prevents implicit copy ctor warning ~LockGuard() CEREAL_NOEXCEPT {} // prevents variable not used #endif }; diff --git a/lib/cereal-1.3.0/include/cereal/details/traits.hpp b/lib/cereal/details/traits.hpp similarity index 99% rename from lib/cereal-1.3.0/include/cereal/details/traits.hpp rename to lib/cereal/details/traits.hpp index 06fe424c4..e1fda1d95 100644 --- a/lib/cereal-1.3.0/include/cereal/details/traits.hpp +++ b/lib/cereal/details/traits.hpp @@ -12,14 +12,14 @@ * Redistributions in binary form must reproduce the above copyright notice, this list of conditions and the following disclaimer in the documentation and/or other materials provided with the distribution. - * Neither the name of cereal nor the + * Neither the name of the copyright holder nor the names of its contributors may be used to endorse or promote products derived from this software without specific prior written permission. THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE - DISCLAIMED. IN NO EVENT SHALL RANDOLPH VOORHIES OR SHANE GRANT BE LIABLE FOR ANY + DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND diff --git a/lib/cereal-1.3.0/include/cereal/macros.hpp b/lib/cereal/macros.hpp similarity index 92% rename from lib/cereal-1.3.0/include/cereal/macros.hpp rename to lib/cereal/macros.hpp index 96ca7516b..e97d67d74 100644 --- a/lib/cereal-1.3.0/include/cereal/macros.hpp +++ b/lib/cereal/macros.hpp @@ -25,14 +25,14 @@ * Redistributions in binary form must reproduce the above copyright notice, this list of conditions and the following disclaimer in the documentation and/or other materials provided with the distribution. - * Neither the name of cereal nor the + * Neither the name of the copyright holder nor the names of its contributors may be used to endorse or promote products derived from this software without specific prior written permission. THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE - DISCLAIMED. IN NO EVENT SHALL RANDOLPH VOORHIES OR SHANE GRANT BE LIABLE FOR ANY + DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND @@ -51,7 +51,7 @@ Note that even with this enabled you must still ensure that archives are accessed by only one thread at a time; it is safe - to use multiple archives in paralel, but not to access one archive + to use multiple archives in parallel, but not to access one archive from many places simultaneously. */ #define CEREAL_THREAD_SAFE 0 #endif // CEREAL_THREAD_SAFE @@ -134,12 +134,14 @@ // ###################################################################### //! Checks if C++17 is available -#if __cplusplus >= 201703L || (defined(_MSVC_LANG) && _MSVC_LANG >= 201703L) +//! NOTE: clang v5 has a bug with inline variables, so disable C++17 on that compiler +#if (__cplusplus >= 201703L || (defined(_MSVC_LANG) && _MSVC_LANG >= 201703L)) \ + && (!defined(__clang__) || __clang_major__ > 5) #define CEREAL_HAS_CPP17 #endif //! Checks if C++14 is available -#if __cplusplus >= 201402L +#if (__cplusplus >= 201402L || (defined(_MSVC_LANG) && _MSVC_LANG >= 201402L)) #define CEREAL_HAS_CPP14 #endif diff --git a/lib/cereal-1.3.0/include/cereal/specialize.hpp b/lib/cereal/specialize.hpp similarity index 97% rename from lib/cereal-1.3.0/include/cereal/specialize.hpp rename to lib/cereal/specialize.hpp index b9276db25..da9c9a5a8 100644 --- a/lib/cereal-1.3.0/include/cereal/specialize.hpp +++ b/lib/cereal/specialize.hpp @@ -11,14 +11,14 @@ * Redistributions in binary form must reproduce the above copyright notice, this list of conditions and the following disclaimer in the documentation and/or other materials provided with the distribution. - * Neither the name of cereal nor the + * Neither the name of the copyright holder nor the names of its contributors may be used to endorse or promote products derived from this software without specific prior written permission. THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE - DISCLAIMED. IN NO EVENT SHALL RANDOLPH VOORHIES OR SHANE GRANT BE LIABLE FOR ANY + DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND diff --git a/lib/cereal-1.3.0/include/cereal/types/array.hpp b/lib/cereal/types/array.hpp similarity index 92% rename from lib/cereal-1.3.0/include/cereal/types/array.hpp rename to lib/cereal/types/array.hpp index f5d510abf..413d7cd53 100644 --- a/lib/cereal-1.3.0/include/cereal/types/array.hpp +++ b/lib/cereal/types/array.hpp @@ -12,14 +12,14 @@ * Redistributions in binary form must reproduce the above copyright notice, this list of conditions and the following disclaimer in the documentation and/or other materials provided with the distribution. - * Neither the name of cereal nor the + * Neither the name of the copyright holder nor the names of its contributors may be used to endorse or promote products derived from this software without specific prior written permission. THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE - DISCLAIMED. IN NO EVENT SHALL RANDOLPH VOORHIES OR SHANE GRANT BE LIABLE FOR ANY + DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND @@ -42,7 +42,7 @@ namespace cereal && std::is_arithmetic::value, void>::type CEREAL_SAVE_FUNCTION_NAME( Archive & ar, std::array const & array ) { - ar( binary_data( array.data(), sizeof(array) ) ); + ar( binary_data( array.data(), N*sizeof(T) ) ); } //! Loading for std::array primitive types @@ -52,7 +52,7 @@ namespace cereal && std::is_arithmetic::value, void>::type CEREAL_LOAD_FUNCTION_NAME( Archive & ar, std::array & array ) { - ar( binary_data( array.data(), sizeof(array) ) ); + ar( binary_data( array.data(), N*sizeof(T) ) ); } //! Saving for std::array all other types diff --git a/lib/cereal-1.3.0/include/cereal/types/base_class.hpp b/lib/cereal/types/base_class.hpp similarity index 98% rename from lib/cereal-1.3.0/include/cereal/types/base_class.hpp rename to lib/cereal/types/base_class.hpp index fd7423e6f..93275b4e4 100644 --- a/lib/cereal-1.3.0/include/cereal/types/base_class.hpp +++ b/lib/cereal/types/base_class.hpp @@ -12,14 +12,14 @@ * Redistributions in binary form must reproduce the above copyright notice, this list of conditions and the following disclaimer in the documentation and/or other materials provided with the distribution. - * Neither the name of cereal nor the + * Neither the name of the copyright holder nor the names of its contributors may be used to endorse or promote products derived from this software without specific prior written permission. THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE - DISCLAIMED. IN NO EVENT SHALL RANDOLPH VOORHIES OR SHANE GRANT BE LIABLE FOR ANY + DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND diff --git a/lib/cereal-1.3.0/include/cereal/types/common.hpp b/lib/cereal/types/common.hpp similarity index 97% rename from lib/cereal-1.3.0/include/cereal/types/common.hpp rename to lib/cereal/types/common.hpp index b239daa76..4ea67e2ea 100644 --- a/lib/cereal-1.3.0/include/cereal/types/common.hpp +++ b/lib/cereal/types/common.hpp @@ -12,14 +12,14 @@ * Redistributions in binary form must reproduce the above copyright notice, this list of conditions and the following disclaimer in the documentation and/or other materials provided with the distribution. - * Neither the name of cereal nor the + * Neither the name of the copyright holder nor the names of its contributors may be used to endorse or promote products derived from this software without specific prior written permission. THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE - DISCLAIMED. IN NO EVENT SHALL RANDOLPH VOORHIES OR SHANE GRANT BE LIABLE FOR ANY + DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND diff --git a/lib/cereal-1.3.0/include/cereal/types/concepts/pair_associative_container.hpp b/lib/cereal/types/concepts/pair_associative_container.hpp similarity index 95% rename from lib/cereal-1.3.0/include/cereal/types/concepts/pair_associative_container.hpp rename to lib/cereal/types/concepts/pair_associative_container.hpp index 5f0fd746c..acfd41842 100644 --- a/lib/cereal-1.3.0/include/cereal/types/concepts/pair_associative_container.hpp +++ b/lib/cereal/types/concepts/pair_associative_container.hpp @@ -13,14 +13,14 @@ * Redistributions in binary form must reproduce the above copyright notice, this list of conditions and the following disclaimer in the documentation and/or other materials provided with the distribution. - * Neither the name of cereal nor the + * Neither the name of the copyright holder nor the names of its contributors may be used to endorse or promote products derived from this software without specific prior written permission. THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE - DISCLAIMED. IN NO EVENT SHALL RANDOLPH VOORHIES OR SHANE GRANT BE LIABLE FOR ANY + DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND diff --git a/lib/cereal-1.3.0/include/cereal/types/map.hpp b/lib/cereal/types/map.hpp similarity index 92% rename from lib/cereal-1.3.0/include/cereal/types/map.hpp rename to lib/cereal/types/map.hpp index 41845e980..329f033fa 100644 --- a/lib/cereal-1.3.0/include/cereal/types/map.hpp +++ b/lib/cereal/types/map.hpp @@ -12,14 +12,14 @@ * Redistributions in binary form must reproduce the above copyright notice, this list of conditions and the following disclaimer in the documentation and/or other materials provided with the distribution. - * Neither the name of cereal nor the + * Neither the name of the copyright holder nor the names of its contributors may be used to endorse or promote products derived from this software without specific prior written permission. THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE - DISCLAIMED. IN NO EVENT SHALL RANDOLPH VOORHIES OR SHANE GRANT BE LIABLE FOR ANY + DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND diff --git a/lib/cereal-1.3.0/include/cereal/types/string.hpp b/lib/cereal/types/string.hpp similarity index 95% rename from lib/cereal-1.3.0/include/cereal/types/string.hpp rename to lib/cereal/types/string.hpp index e7488a9c2..b3d15a6e6 100644 --- a/lib/cereal-1.3.0/include/cereal/types/string.hpp +++ b/lib/cereal/types/string.hpp @@ -12,14 +12,14 @@ * Redistributions in binary form must reproduce the above copyright notice, this list of conditions and the following disclaimer in the documentation and/or other materials provided with the distribution. - * Neither the name of cereal nor the + * Neither the name of the copyright holder nor the names of its contributors may be used to endorse or promote products derived from this software without specific prior written permission. THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE - DISCLAIMED. IN NO EVENT SHALL RANDOLPH VOORHIES OR SHANE GRANT BE LIABLE FOR ANY + DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND diff --git a/lib/cereal-1.3.0/include/cereal/types/vector.hpp b/lib/cereal/types/vector.hpp similarity index 96% rename from lib/cereal-1.3.0/include/cereal/types/vector.hpp rename to lib/cereal/types/vector.hpp index 4984bd3ed..aee9e3f21 100644 --- a/lib/cereal-1.3.0/include/cereal/types/vector.hpp +++ b/lib/cereal/types/vector.hpp @@ -12,14 +12,14 @@ * Redistributions in binary form must reproduce the above copyright notice, this list of conditions and the following disclaimer in the documentation and/or other materials provided with the distribution. - * Neither the name of cereal nor the + * Neither the name of the copyright holder nor the names of its contributors may be used to endorse or promote products derived from this software without specific prior written permission. THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE - DISCLAIMED. IN NO EVENT SHALL RANDOLPH VOORHIES OR SHANE GRANT BE LIABLE FOR ANY + DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND @@ -100,7 +100,7 @@ namespace cereal ar( make_size_tag( size ) ); vector.resize( static_cast( size ) ); - for(auto v : vector) + for(auto && v : vector) { bool b; ar( b ); diff --git a/lib/cereal-1.3.0/include/cereal/version.hpp b/lib/cereal/version.hpp similarity index 92% rename from lib/cereal-1.3.0/include/cereal/version.hpp rename to lib/cereal/version.hpp index 2a9dada94..0ad7d41cf 100644 --- a/lib/cereal-1.3.0/include/cereal/version.hpp +++ b/lib/cereal/version.hpp @@ -18,14 +18,14 @@ * Redistributions in binary form must reproduce the above copyright notice, this list of conditions and the following disclaimer in the documentation and/or other materials provided with the distribution. - * Neither the name of cereal nor the + * Neither the name of the copyright holder nor the names of its contributors may be used to endorse or promote products derived from this software without specific prior written permission. THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE - DISCLAIMED. IN NO EVENT SHALL RANDOLPH VOORHIES OR SHANE GRANT BE LIABLE FOR ANY + DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND @@ -42,7 +42,7 @@ //! The minor version #define CEREAL_VERSION_MINOR 3 //! The patch version -#define CEREAL_VERSION_PATCH 0 +#define CEREAL_VERSION_PATCH 2 //! The full version as a single number #define CEREAL_VERSION (CEREAL_VERSION_MAJOR * 10000 \ diff --git a/metamake.sh b/metamake.sh index 4a520c15e..00181808b 100755 --- a/metamake.sh +++ b/metamake.sh @@ -1,26 +1,29 @@ #!/bin/bash -# Check if nvcc is available + +# Initialize the command-line options and flags use_cuda=0 use_profiler=0 use_gtest=0 use_gcc=0 +use_clang=0 use_mpi=0 +use_asan=0 +use_opt=0 use_debug=0 ENSEMBLES="" CMAKEARGS="" +ICC_PATH="" +ICPC_PATH="" # Check if nvcc is available -if command -v nvcc &> /dev/null -then +if command -v nvcc &> /dev/null; then use_cuda=1 nvcc_version=($(python scripts/get_cuda_version.py)) - if [ -z "$nvcc_version" ] - then + if [ -z "$nvcc_version" ]; then echo "python command not on path. trying python3" nvcc_version=($(python3 scripts/get_cuda_version.py)) - if [ -z "$nvcc_version" ] - then + if [ -z "$nvcc_version" ]; then echo "python3 command not on path. Please install/add to path. Exiting..." exit 1 else @@ -28,8 +31,8 @@ then fi fi # Check cuda version, if less than 11 then download CUB, otherwise skip - if [[ "$nvcc_version" < "11" ]] - then + # if (( $(echo $nvcc_version 11.0 | awk '{if ($1 < $2) print 1;}') )); then + if [ "$nvcc_version" -lt "11" ]; then # Check if ./lib/cub exists if [ ! -d "./lib/cub" ]; then cd lib @@ -38,40 +41,22 @@ then echo "==== GOMC needs CUB library to run..." echo "==== Finding latest CUB library..." - # download the download html page - wget https://nvlabs.github.io/cub/download_cub.html > /dev/null 2>&1 - - # find the lines that have the link - grep "https://github.com/NVlabs/" download_cub.html > link_lines - - # the last line is the easiest to find the link - awk '/./{line=$0} END{print line}' link_lines > last_line - - # the substring between two quotes is the link!!!! - LINK="$(awk -F'"' '{ print $2 }' last_line)" + # Find the link + LINK=$(curl -s https://api.github.com/repos/NVIDIA/cub/releases/latest | grep "zip" | cut -d : -f 2,3 | tr -d \",\ ) echo "==== Link found at ${LINK}" - # remove any temporary files - rm link_lines - rm download_cub.html - rm last_line - # download the zip file echo "==== Downloading the CUB library... (Shouldn't take too long)" - wget "${LINK}" > /dev/null 2>&1 + wget -O cub.zip "${LINK}" > /dev/null 2>&1 #unzip echo "==== Extracting the CUB library..." - for z in *.zip; do - unzip "$z" > /dev/null 2>&1 - rm "$z" > /dev/null 2>&1 - done + unzip cub.zip > /dev/null 2>&1 # move the cub directory to and remove the rest - for d in */ ; do - mv "$d"/cub ../cub > /dev/null 2>&1 - rm -r "$d" > /dev/null 2>&1 - done + mv */cub ../cub + rm -rf NVIDIA* + rm cub.zip cd .. rmdir temp cd .. @@ -84,26 +69,40 @@ then fi fi -while getopts 'mptgd' opt; do +while getopts 'acdglmOpt' opt; do case "$opt" in - p) - use_profiler=1;; + a) + use_asan=1;; + c) + CMAKEARGS+="-DGOMC_TIDY=on ";; + d) + use_debug=1;; + g) + use_gcc=1;; + l) + use_clang=1;; m) use_mpi=1 CMAKEARGS+="-DGOMC_MPI=on ";; - g) - use_gcc=1;; + O) + use_opt=1;; + p) + use_profiler=1;; t) - use_gtest=1;; - d) - use_debug=1;; + use_gtest=1 + use_gcc=1;; *) echo 'Error in command line options' >&2 echo "Available options are: " - echo "-p (NVTX tags)," - echo "-t (disables Intel compiler to allow GTests to compile)," - echo "-m, enables MPI support (Required for Parallel Tempering)" + echo "-a, enables address sanitizer runtime checking" + echo "-c, enables clang-tidy source code checks" echo "-d, enables Debug Mode compilation" - echo "For combined usage: -ptmg" + echo "-g, use the GNU compiler" + echo "-l, use the Clang compiler" + echo "-m, enables MPI support (Required for Parallel Tempering)" + echo "-O, enables architecture-specific compiler optimization flags" + echo "-p enables GPU code profiling (NVTX tags)" + echo "-t disables Intel compiler to allow GTests to compile" + echo "For combined usage, concatenate flags, e.g.: -ptmg" exit 1 esac done @@ -111,6 +110,16 @@ done shift "$(( OPTIND - 1 ))" while [ "$#" -ne 0 ]; do + if [[ "$1" == 'CPU' ]]; then + ENSEMBLES+="NVT NPT GCMC GEMC " + shift + continue + fi + if [[ "$1" == 'GPU' ]]; then + ENSEMBLES+="GPU_NVT GPU_NPT GPU_GCMC GPU_GEMC " + shift + continue + fi case "$1" in NVT|NPT|GCMC|GEMC|GPU_NVT|GPU_NPT|GPU_GCMC|GPU_GEMC) # or just: -t|--t*) ENSEMBLES+="$1 ";; @@ -124,39 +133,83 @@ while [ "$#" -ne 0 ]; do shift done -mkdir -p bin -cd bin +# If user hasn't specified any ensemble, CMake automatically compiles all ensembles. +# This will ensure we don't print empty for ensembles. +if [ -z "$ENSEMBLES" ]; then + ENSEMBLES="NVT NPT GCMC GEMC " + if (( use_cuda )); then + ENSEMBLES+="GPU_NVT GPU_NPT GPU_GCMC GPU_GEMC " + fi +fi + +if (( use_mpi )); then + mkdir -p bin_MPI + cd bin_MPI +else + mkdir -p bin + cd bin +fi + +# Clear use_cuda flag if no GPU executable is being built +if [[ $ENSEMBLES != *"GPU"* ]]; then + use_cuda=0 +fi if (( !use_gtest )); then - if (( !use_gcc )); - then + if (( !use_gcc && !use_clang )); then + # Use one of these if statements to avoid handing nvcc an unsupported compiler + # Replace with correct version once nvcc supports intel llvm + # if (( !use_cuda )) || [ $nvcc_version -ge 13 ]; then + # or use this if statement for the CPU builds + # if (( !use_cuda )); then + ICC_PATH="$(which icx 2> /dev/null)" + ICPC_PATH="$(which icpx 2> /dev/null)" + # fi + if [ -z "$ICC_PATH" ]; then ICC_PATH="$(which icc 2> /dev/null)" ICPC_PATH="$(which icpc 2> /dev/null)" - if [ -z "$ICC_PATH" ] - then + fi + if [ -z "$ICC_PATH" ]; then export CC="$(which gcc 2> /dev/null)" export CXX="$(which g++ 2> /dev/null)" else + if (( use_asan )); then + echo "Warning: Address sanitizer unset. Not compatible with the Intel compiler." + use_asan=0 + fi export CC=${ICC_PATH} export CXX=${ICPC_PATH} - fi + fi + elif (( use_clang )); then + CLANG_PATH="$(which clang 2> /dev/null)" + CLANGXX_PATH="$(which clang++ 2> /dev/null)" + if [ -z "$CLANG_PATH" ]; then + export CC="$(which gcc 2> /dev/null)" + export CXX="$(which g++ 2> /dev/null)" + else + export CC=${CLANG_PATH} + export CXX=${CLANGXX_PATH} + fi else export CC="$(which gcc 2> /dev/null)" export CXX="$(which g++ 2> /dev/null)" - fi + fi else - if (( use_mpi )); - then - ENSEMBLES+="GOMC_NVT_MPI_Test " - ENSEMBLES+="GOMC_NPT_MPI_Test " - ENSEMBLES+="GOMC_GCMC_MPI_Test " - ENSEMBLES+="GOMC_GEMC_MPI_Test " + if (( use_mpi )); then + TESTENS="" + for ENS in $ENSEMBLES + do + TESTENS+="GOMC_${ENS}_MPI_Test " + done + ENSEMBLES+=$TESTENS CMAKEARGS+="-DGOMC_GTEST_MPI=on " else - ENSEMBLES+="GOMC_NVT_Test " - ENSEMBLES+="GOMC_NPT_Test " - ENSEMBLES+="GOMC_GCMC_Test " - ENSEMBLES+="GOMC_GEMC_Test " + TESTENS="" + for ENS in $ENSEMBLES + do + TESTENS+="GOMC_${ENS}_Test " + done + ENSEMBLES+=$TESTENS CMAKEARGS+="-DGOMC_GTEST=on " fi export CC="$(which gcc 2> /dev/null)" @@ -168,12 +221,21 @@ echo "Ensembles To Compile: $ENSEMBLES" if (( use_profiler )); then if (( use_cuda )); then echo "Enabling NVTX profiling for CUDA " - CMAKEARGS+="-DGOMC_NVTX_ENABLED=1 " + CMAKEARGS+="-DGOMC_NVTX_ENABLED=on " else echo "Warning: Cannot enable NVTX profiling without CUDA enabled." fi fi +if (( use_asan )); then + use_debug=1 + CMAKEARGS+="-DGOMC_ASAN=on " +fi + +if (( use_opt )); then + CMAKEARGS+="-DGOMC_OPT=on " +fi + if (( use_debug )); then echo "Enabling Debug Compilation " CMAKEARGS+="-DCMAKE_BUILD_TYPE=Debug " diff --git a/metamakeMPI.sh b/metamakeMPI.sh deleted file mode 100755 index 353048689..000000000 --- a/metamakeMPI.sh +++ /dev/null @@ -1,106 +0,0 @@ -#!/bin/bash -# Check if nvcc is available -use_cuda=0 -use_profiler=0 - -if command -v nvcc &> /dev/null -then - nvcc_version=($(python scripts/get_cuda_version.py)) - use_cuda=1 - # Check cuda version, if less than 11 then download CUB, otherwise skip - if [[ "$nvcc_version" < "11" ]] - then - # Check if ./lib/cub exists - if [ ! -d "./lib/cub" ]; then - cd lib - mkdir -p temp - cd temp - echo "==== GOMC needs CUB library to run..." - echo "==== Finding latest CUB library..." - - # download the download html page - wget https://nvlabs.github.io/cub/download_cub.html > /dev/null 2>&1 - - # find the lines that have the link - grep "https://github.com/NVlabs/" download_cub.html > link_lines - - # the last line is the easiest to find the link - awk '/./{line=$0} END{print line}' link_lines > last_line - - # the substring between two quotes is the link!!!! - LINK="$(awk -F'"' '{ print $2 }' last_line)" - echo "==== Link found at ${LINK}" - - # remove any temporary files - rm link_lines - rm download_cub.html - rm last_line - - # download the zip file - echo "==== Downloading the CUB library... (Shouldn't take too long)" - wget "${LINK}" > /dev/null 2>&1 - - #unzip - echo "==== Extracting the CUB library..." - for z in *.zip; do - unzip "$z" > /dev/null 2>&1 - rm "$z" > /dev/null 2>&1 - done - # move the cub directory to and remove the rest - for d in */ ; do - mv "$d"/cub ../cub > /dev/null 2>&1 - rm -r "$d" > /dev/null 2>&1 - done - cd .. - rmdir temp - cd .. - else - echo "==== cub library already exists. Skipping..." - fi - else - echo "CUDA version is 11.0 or higher, no need to download CUB library! Skipping..." - fi -fi - -# check to see if we passed the profile flag -while (( $# > 0 )); do - if [[ "$1" != --* ]]; then - echo "ERROR: Expected an option beginning with -- but found $1" - echo "Available options are: --with-profiling" - exit 1 - fi - case "$1" in - --with-profiling) - shift - use_profiler=1 - ;; - *) - echo "ERROR: unknown option $1" - echo "Available options are: --with-profiling" - exit 1 - ;; - esac - - shift -done - -mkdir -p bin_MPI -cd bin_MPI -ICC_PATH="$(which icc)" -ICPC_PATH="$(which icpc)" -export CC=${ICC_PATH} -export CXX=${ICPC_PATH} - -if (( $use_profiler )); then - if (( $use_cuda )); then - echo "Enabling NVTX profiling for CUDA " - cmake .. -DGOMC_MPI=on -DGOMC_NVTX_ENABLED=1 - else - echo "Warning: Cannot enable NVTX profiling without CUDA enabled." - cmake .. -DGOMC_MPI=on - fi -else - cmake .. -fi - -make -j8 diff --git a/scripts/get_cuda_full_version.py b/scripts/get_cuda_full_version.py new file mode 100644 index 000000000..f9a3e018c --- /dev/null +++ b/scripts/get_cuda_full_version.py @@ -0,0 +1,15 @@ +import os + +nvcc_version_cmd = 'nvcc -V > output.txt' +os.system(nvcc_version_cmd) + +with open('output.txt') as f: + lines = f.readlines() + for line in lines: + if ", release" in line: + start = line.index(', release') + 10 + end = line.index(',', start) + result = line[start:end] + print(result) + os.remove("output.txt") + quit() diff --git a/src/BlockOutput.cpp b/src/BlockOutput.cpp index 448111fb6..2912c7ee7 100644 --- a/src/BlockOutput.cpp +++ b/src/BlockOutput.cpp @@ -1,12 +1,12 @@ -/******************************************************************************* -GPU OPTIMIZED MONTE CARLO (GOMC) 2.70 -Copyright (C) 2018 GOMC Group -A copy of the GNU General Public License can be found in the COPYRIGHT.txt -along with this program, also can be found at . -********************************************************************************/ +/****************************************************************************** +GPU OPTIMIZED MONTE CARLO (GOMC) Copyright (C) GOMC Group +A copy of the MIT License can be found in License.txt with this program or at +. +******************************************************************************/ #include "BlockOutput.h" -#include "PDBConst.h" + #include "OutConst.h" +#include "PDBConst.h" #include "StrLib.h" #if ENSEMBLE == GEMC @@ -17,15 +17,10 @@ along with this program, also can be found at . #define OUTPUTWIDTH 16 -void BlockAverage::Init(std::ofstream* file0, - std::ofstream* file1, - const bool en, - const double scale, - const double firstPrint_scale, - bool & firstPrint, - std::string const& var, - const uint bTot) -{ +void BlockAverage::Init(std::ofstream *file0, std::ofstream *file1, + const bool en, const double scale, + const double firstPrint_scale, bool &firstPrint, + std::string const &var, const uint bTot) { outBlock0 = file0; outBlock1 = file1; tot = bTot; @@ -46,28 +41,27 @@ void BlockAverage::Init(std::ofstream* file0, } } -void BlockAverage::Sum(void) -{ - if (enable && uintSrc[0] != NULL){ - for (uint b = 0; b < tot; ++b){ +void BlockAverage::Sum(void) { + if (enable && uintSrc[0] != NULL) { + for (uint b = 0; b < tot; ++b) { // We use a pointer because you can't pass - // references in the constructor since + // references in the constructor since // initializing an array of objects // requires the default constructor. // This could be fixed by using vectors.. - if(*first) + if (*first) block[b] += (double)(*uintSrc[b]) * fp_scl; else block[b] += (double)(*uintSrc[b]) * scl; } } else if (enable) { - for (uint b = 0; b < tot; ++b){ + for (uint b = 0; b < tot; ++b) { // We use a pointer because you can't pass - // references in the constructor since + // references in the constructor since // initializing an array of objects // requires the default constructor. // This could be fixed by using vectors.. - if(*first) + if (*first) block[b] += *dblSrc[b] * fp_scl; else block[b] += *dblSrc[b] * scl; @@ -75,17 +69,17 @@ void BlockAverage::Sum(void) } } -void BlockAverage::DoWrite(uint precision) -{ +void BlockAverage::DoWrite(uint precision) { if (tot >= 1) { if (outBlock0->is_open()) { - if(std::abs(block[0]) > 1e99) { - (*outBlock0) << std::right << std::scientific << std::setprecision(precision - 1) << - std::setw(OUTPUTWIDTH); + if (std::abs(block[0]) > 1e99) { + (*outBlock0) << std::right << std::scientific + << std::setprecision(precision - 1) + << std::setw(OUTPUTWIDTH); (*outBlock0) << block[0]; } else { - (*outBlock0) << std::right << std::scientific << std::setprecision(precision) << - std::setw(OUTPUTWIDTH); + (*outBlock0) << std::right << std::scientific + << std::setprecision(precision) << std::setw(OUTPUTWIDTH); (*outBlock0) << block[0]; } } else @@ -93,13 +87,14 @@ void BlockAverage::DoWrite(uint precision) } if (tot >= 2) { if (outBlock1->is_open()) { - if(std::abs(block[0]) > 1e99) { - (*outBlock1) << std::right << std::scientific << std::setprecision(precision - 1) << - std::setw(OUTPUTWIDTH); + if (std::abs(block[0]) > 1e99) { + (*outBlock1) << std::right << std::scientific + << std::setprecision(precision - 1) + << std::setw(OUTPUTWIDTH); (*outBlock1) << block[1]; } else { - (*outBlock1) << std::right << std::scientific << std::setprecision(precision) << - std::setw(OUTPUTWIDTH); + (*outBlock1) << std::right << std::scientific + << std::setprecision(precision) << std::setw(OUTPUTWIDTH); (*outBlock1) << block[1]; } } else @@ -108,16 +103,16 @@ void BlockAverage::DoWrite(uint precision) Zero(); } -void BlockAverages::Init(pdb_setup::Atoms const& atoms, - config_setup::Output const& output) -{ +void BlockAverages::Init(pdb_setup::Atoms const &atoms, + config_setup::Output const &output) { #if GOMC_LIB_MPI - std::string name = pathToReplicaOutputDirectory + "Blk_" + uniqueName + "_BOX_0.dat"; + std::string name = + pathToReplicaOutputDirectory + "Blk_" + uniqueName + "_BOX_0.dat"; #else std::string name = "Blk_" + uniqueName + "_BOX_0.dat"; #endif outBlock0.open(name.c_str(), std::ofstream::out); - if(BOXES_WITH_U_NB >= 2) { + if (BOXES_WITH_U_NB >= 2) { #if GOMC_LIB_MPI name = pathToReplicaOutputDirectory + "Blk_" + uniqueName + "_BOX_1.dat"; #else @@ -132,15 +127,14 @@ void BlockAverages::Init(pdb_setup::Atoms const& atoms, InitWatchMulti(output.statistics.vars); #endif outBlock0 << std::endl; - if(outBlock1.is_open()) + if (outBlock1.is_open()) outBlock1 << std::endl; } -void BlockAverages::AllocBlocks(void) -{ +void BlockAverages::AllocBlocks(void) { numKindBlocks = out::TOTAL_K * var->numKinds; #if ENSEMBLE == GCMC || ENSEMBLE == GEMC - //we don't have mole fraction and mol density with only one kind + // we don't have mole fraction and mol density with only one kind if (var->numKinds == 1) numKindBlocks = 0; #endif @@ -148,67 +142,104 @@ void BlockAverages::AllocBlocks(void) blocks = new BlockAverage[totalBlocks]; } -void BlockAverages::Sample(const ulong step) -{ +void BlockAverages::Sample(const ulong step) { for (uint v = 0; v < totalBlocks; ++v) blocks[v].Sum(); } -void BlockAverages::DoOutput(const ulong step) -{ +void BlockAverages::DoOutput(const ulong step) { GOMC_EVENT_START(1, GomcProfileEvent::BLK_OUTPUT); ulong nextStep = step + 1; - outBlock0 << std::left << std::scientific << std::setw(OUTPUTWIDTH) << nextStep; - outBlock1 << std::left << std::scientific << std::setw(OUTPUTWIDTH) << nextStep; + outBlock0 << std::left << std::scientific << std::setw(OUTPUTWIDTH) + << nextStep; + outBlock1 << std::left << std::scientific << std::setw(OUTPUTWIDTH) + << nextStep; for (uint v = 0; v < totalBlocks; ++v) { - if(v < out::TOTAL_SINGLE) + if (v < out::TOTAL_SINGLE) blocks[v].Write(8); else blocks[v].Write(8); } outBlock0 << std::endl; - if(outBlock1.is_open()) + if (outBlock1.is_open()) outBlock1 << std::endl; GOMC_EVENT_STOP(1, GomcProfileEvent::BLK_OUTPUT); } -void BlockAverages::DoOutputRestart(const ulong step){} +void BlockAverages::DoOutputRestart(const ulong step) {} -void BlockAverages::InitWatchSingle(config_setup::TrackedVars const& tracked) -{ - outBlock0 << std::left << std::scientific << std::setw(OUTPUTWIDTH) << "#STEPS"; - if(outBlock1.is_open()) - outBlock1 << std::left << std::scientific << std::setw(OUTPUTWIDTH) << "#STEPS"; - //Note: The order of Init should be same as order of SetRef - blocks[out::ENERGY_TOTAL_IDX].Init(&outBlock0, &outBlock1, tracked.energy.block, invSteps, firstInvSteps, firstPrint, out::ENERGY_TOTAL, BOXES_WITH_U_NB); - blocks[out::ENERGY_INTER_IDX].Init(&outBlock0, &outBlock1, tracked.energy.block, invSteps, firstInvSteps, firstPrint, out::ENERGY_INTER, BOXES_WITH_U_NB); - blocks[out::ENERGY_TC_IDX].Init(&outBlock0, &outBlock1, tracked.energy.block, invSteps, firstInvSteps, firstPrint, out::ENERGY_TC, BOXES_WITH_U_NB); - blocks[out::ENERGY_INTRA_B_IDX].Init(&outBlock0, &outBlock1, tracked.energy.block, invSteps, firstInvSteps, firstPrint, out::ENERGY_INTRA_B, BOXES_WITH_U_NB); - blocks[out::ENERGY_INTRA_NB_IDX].Init(&outBlock0, &outBlock1, tracked.energy.block, invSteps, firstInvSteps, firstPrint, out::ENERGY_INTRA_NB, BOXES_WITH_U_NB); - blocks[out::ENERGY_ELECT_IDX].Init(&outBlock0, &outBlock1, tracked.energy.block, invSteps, firstInvSteps, firstPrint, out::ENERGY_ELECT, BOXES_WITH_U_NB); - blocks[out::ENERGY_REAL_IDX].Init(&outBlock0, &outBlock1, tracked.energy.block, invSteps, firstInvSteps, firstPrint, out::ENERGY_REAL, BOXES_WITH_U_NB); - blocks[out::ENERGY_RECIP_IDX].Init(&outBlock0, &outBlock1, tracked.energy.block, invSteps, firstInvSteps, firstPrint, out::ENERGY_RECIP, BOXES_WITH_U_NB); - blocks[out::VIRIAL_TOTAL_IDX].Init(&outBlock0, &outBlock1, tracked.pressure.block, invSteps, firstInvSteps, firstPrint, out::VIRIAL_TOTAL, BOXES_WITH_U_NB); - blocks[out::PRESSURE_IDX].Init(&outBlock0, &outBlock1, tracked.pressure.block, invSteps, firstInvSteps, firstPrint, out::PRESSURE, BOXES_WITH_U_NB); - blocks[out::MOL_NUM_IDX].Init(&outBlock0, &outBlock1, tracked.molNum.block, invSteps, firstInvSteps, firstPrint, out::MOL_NUM, BOXES_WITH_U_NB); - blocks[out::DENSITY_IDX].Init(&outBlock0, &outBlock1, tracked.density.block, invSteps, firstInvSteps, firstPrint, out::DENSITY, BOXES_WITH_U_NB); - blocks[out::COMPRESSIBILITY_IDX].Init(&outBlock0, &outBlock1, tracked.pressure.block, invSteps, firstInvSteps, firstPrint, out::COMPRESSIBILITY, BOXES_WITH_U_NB); - blocks[out::ENTHALPY_IDX].Init(&outBlock0, &outBlock1, tracked.pressure.block, invSteps, firstInvSteps, firstPrint, out::ENTHALPY, BOXES_WITH_U_NB); - blocks[out::SURF_TENSION_IDX].Init(&outBlock0, &outBlock1, tracked.surfaceTension.block, invSteps, firstInvSteps, firstPrint, out::SURF_TENSION, BOXES_WITH_U_NB); +void BlockAverages::InitWatchSingle(config_setup::TrackedVars const &tracked) { + outBlock0 << std::left << std::scientific << std::setw(OUTPUTWIDTH) + << "#STEPS"; + if (outBlock1.is_open()) + outBlock1 << std::left << std::scientific << std::setw(OUTPUTWIDTH) + << "#STEPS"; + // Note: The order of Init should be same as order of SetRef + blocks[out::ENERGY_TOTAL_IDX].Init( + &outBlock0, &outBlock1, tracked.energy.block, invSteps, firstInvSteps, + firstPrint, out::ENERGY_TOTAL, BOXES_WITH_U_NB); + blocks[out::ENERGY_INTER_IDX].Init( + &outBlock0, &outBlock1, tracked.energy.block, invSteps, firstInvSteps, + firstPrint, out::ENERGY_INTER, BOXES_WITH_U_NB); + blocks[out::ENERGY_LRC_IDX].Init(&outBlock0, &outBlock1, tracked.energy.block, + invSteps, firstInvSteps, firstPrint, + out::ENERGY_LRC, BOXES_WITH_U_NB); + blocks[out::ENERGY_INTRA_B_IDX].Init( + &outBlock0, &outBlock1, tracked.energy.block, invSteps, firstInvSteps, + firstPrint, out::ENERGY_INTRA_B, BOXES_WITH_U_NB); + blocks[out::ENERGY_INTRA_NB_IDX].Init( + &outBlock0, &outBlock1, tracked.energy.block, invSteps, firstInvSteps, + firstPrint, out::ENERGY_INTRA_NB, BOXES_WITH_U_NB); + blocks[out::ENERGY_ELECT_IDX].Init( + &outBlock0, &outBlock1, tracked.energy.block, invSteps, firstInvSteps, + firstPrint, out::ENERGY_ELECT, BOXES_WITH_U_NB); + blocks[out::ENERGY_REAL_IDX].Init( + &outBlock0, &outBlock1, tracked.energy.block, invSteps, firstInvSteps, + firstPrint, out::ENERGY_REAL, BOXES_WITH_U_NB); + blocks[out::ENERGY_RECIP_IDX].Init( + &outBlock0, &outBlock1, tracked.energy.block, invSteps, firstInvSteps, + firstPrint, out::ENERGY_RECIP, BOXES_WITH_U_NB); + blocks[out::VIRIAL_TOTAL_IDX].Init( + &outBlock0, &outBlock1, tracked.pressure.block, invSteps, firstInvSteps, + firstPrint, out::VIRIAL_TOTAL, BOXES_WITH_U_NB); + blocks[out::PRESSURE_IDX].Init(&outBlock0, &outBlock1, tracked.pressure.block, + invSteps, firstInvSteps, firstPrint, + out::PRESSURE, BOXES_WITH_U_NB); + blocks[out::MOL_NUM_IDX].Init(&outBlock0, &outBlock1, tracked.molNum.block, + invSteps, firstInvSteps, firstPrint, + out::MOL_NUM, BOXES_WITH_U_NB); + blocks[out::DENSITY_IDX].Init(&outBlock0, &outBlock1, tracked.density.block, + invSteps, firstInvSteps, firstPrint, + out::DENSITY, BOXES_WITH_U_NB); + blocks[out::COMPRESSIBILITY_IDX].Init( + &outBlock0, &outBlock1, tracked.pressure.block, invSteps, firstInvSteps, + firstPrint, out::COMPRESSIBILITY, BOXES_WITH_U_NB); + blocks[out::ENTHALPY_IDX].Init(&outBlock0, &outBlock1, tracked.pressure.block, + invSteps, firstInvSteps, firstPrint, + out::ENTHALPY, BOXES_WITH_U_NB); + blocks[out::SURF_TENSION_IDX].Init( + &outBlock0, &outBlock1, tracked.surfaceTension.block, invSteps, + firstInvSteps, firstPrint, out::SURF_TENSION, BOXES_WITH_U_NB); #if ENSEMBLE == GEMC - blocks[out::VOLUME_IDX].Init(&outBlock0, &outBlock1, tracked.volume.block, invSteps, firstInvSteps, firstPrint, out::VOLUME, BOXES_WITH_U_NB); - blocks[out::HEAT_OF_VAP_IDX].Init(&outBlock0, &outBlock1, tracked.energy.block, invSteps, firstInvSteps, firstPrint, out::HEAT_OF_VAP, BOXES_WITH_U_NB); + blocks[out::VOLUME_IDX].Init(&outBlock0, &outBlock1, tracked.volume.block, + invSteps, firstInvSteps, firstPrint, out::VOLUME, + BOXES_WITH_U_NB); + blocks[out::HEAT_OF_VAP_IDX].Init( + &outBlock0, &outBlock1, tracked.energy.block, invSteps, firstInvSteps, + firstPrint, out::HEAT_OF_VAP, BOXES_WITH_U_NB); #endif #if ENSEMBLE == NPT - blocks[out::VOLUME_IDX].Init(&outBlock0, &outBlock1, tracked.volume.block, invSteps, firstInvSteps, firstPrint, out::VOLUME, BOXES_WITH_U_NB); + blocks[out::VOLUME_IDX].Init(&outBlock0, &outBlock1, tracked.volume.block, + invSteps, firstInvSteps, firstPrint, out::VOLUME, + BOXES_WITH_U_NB); #endif - //Note: The order of Init should be same as order of Init + // Note: The order of Init should be same as order of Init for (uint b = 0; b < BOXES_WITH_U_NB; ++b) { blocks[out::ENERGY_TOTAL_IDX].SetRef(&var->energyRef[b].total, b); blocks[out::ENERGY_INTRA_B_IDX].SetRef(&var->energyRef[b].intraBond, b); blocks[out::ENERGY_INTER_IDX].SetRef(&var->energyRef[b].inter, b); - blocks[out::ENERGY_TC_IDX].SetRef(&var->energyRef[b].tc, b); + blocks[out::ENERGY_LRC_IDX].SetRef(&var->energyRef[b].tailCorrection, b); blocks[out::ENERGY_INTRA_NB_IDX].SetRef(&var->energyRef[b].intraNonbond, b); blocks[out::ENERGY_ELECT_IDX].SetRef(&var->energyRef[b].totalElect, b); blocks[out::ENERGY_REAL_IDX].SetRef(&var->energyRef[b].real, b); @@ -217,7 +248,7 @@ void BlockAverages::InitWatchSingle(config_setup::TrackedVars const& tracked) blocks[out::PRESSURE_IDX].SetRef(&var->pressure[b], b); blocks[out::MOL_NUM_IDX].SetRef(&var->numByBox[b], b); blocks[out::DENSITY_IDX].SetRef(&var->densityTot[b], b); - blocks[out::COMPRESSIBILITY_IDX].SetRef(&var->compressability[b], b); + blocks[out::COMPRESSIBILITY_IDX].SetRef(&var->compressibility[b], b); blocks[out::ENTHALPY_IDX].SetRef(&var->enthalpy[b], b); blocks[out::SURF_TENSION_IDX].SetRef(&var->surfaceTens[b], b); #if ENSEMBLE == GEMC @@ -227,71 +258,72 @@ void BlockAverages::InitWatchSingle(config_setup::TrackedVars const& tracked) #if ENSEMBLE == NPT blocks[out::VOLUME_IDX].SetRef(&var->volumeRef[b], b); #endif - } } #if ENSEMBLE == GEMC || ENSEMBLE == GCMC -void BlockAverages::InitWatchMulti(config_setup::TrackedVars const& tracked) -{ +void BlockAverages::InitWatchMulti(config_setup::TrackedVars const &tracked) { using namespace pdb_entry::atom::field; uint start = out::TOTAL_SINGLE; - //Var is molecule kind name plus the prepend related output info kind. + // Var is molecule kind name plus the prepend related output info kind. std::string name; for (uint k = 0; k < var->numKinds; ++k) { uint bkStart = start + k; - //Copy each char of the name string. + // Copy each char of the name string. std::string trimKindName = var->kindsRef[k].name; - //If more than one kind, output mol fractions. + // If more than one kind, output mol fractions. if (var->numKinds > 1) { name = out::MOL_FRACTION + "_" + trimKindName; - blocks[bkStart + out::MOL_FRACTION_IDX * var->numKinds].Init - (&outBlock0, &outBlock1, tracked.molNum.block, invSteps, firstInvSteps, firstPrint, name, BOXES_WITH_U_NB); + blocks[bkStart + out::MOL_FRACTION_IDX * var->numKinds].Init( + &outBlock0, &outBlock1, tracked.molNum.block, invSteps, firstInvSteps, + firstPrint, name, BOXES_WITH_U_NB); } for (uint b = 0; b < BOXES_WITH_U_NB; ++b) { uint kArrIdx = b * var->numKinds + k; if (var->numKinds > 1) { - blocks[bkStart + out::MOL_FRACTION_IDX * var->numKinds].SetRef - (&var->molFractionByKindBox[kArrIdx], b); + blocks[bkStart + out::MOL_FRACTION_IDX * var->numKinds].SetRef( + &var->molFractionByKindBox[kArrIdx], b); } } } - //I cannot put this in previous loop because the Title will be printed + // I cannot put this in previous loop because the Title will be printed // as soon as it is initialized. for (uint k = 0; k < var->numKinds; ++k) { uint bkStart = start + k; - //Copy each char of the name string. + // Copy each char of the name string. std::string trimKindName = var->kindsRef[k].name; - //If more than one kind, output mol fractions. + // If more than one kind, output mol fractions. if (var->numKinds > 1) { - //Init mol density + // Init mol density name = out::MOL_DENSITY + "_" + trimKindName; - blocks[bkStart + out::MOL_DENSITY_IDX * var->numKinds].Init - (&outBlock0, &outBlock1, tracked.molNum.block, invSteps, firstInvSteps, firstPrint, name, BOXES_WITH_U_NB); + blocks[bkStart + out::MOL_DENSITY_IDX * var->numKinds].Init( + &outBlock0, &outBlock1, tracked.molNum.block, invSteps, firstInvSteps, + firstPrint, name, BOXES_WITH_U_NB); } for (uint b = 0; b < BOXES_WITH_U_NB; ++b) { uint kArrIdx = b * var->numKinds + k; if (var->numKinds > 1) { - blocks[bkStart + out::MOL_DENSITY_IDX * var->numKinds].SetRef - (&var->densityByKindBox[kArrIdx], b); + blocks[bkStart + out::MOL_DENSITY_IDX * var->numKinds].SetRef( + &var->densityByKindBox[kArrIdx], b); } } } } #endif -void BlockAverage::printTitle(std::string output) -{ - if(tot >= 1) { - if((*outBlock0).is_open()) { - (*outBlock0) << std::left << std::scientific << std::setw(OUTPUTWIDTH) << output; +void BlockAverage::printTitle(std::string output) { + if (tot >= 1) { + if ((*outBlock0).is_open()) { + (*outBlock0) << std::left << std::scientific << std::setw(OUTPUTWIDTH) + << output; } else { std::cerr << "Unable to write to Block_0 output file!" << std::endl; } } - if(tot >= 2) { - if((*outBlock1).is_open()) { - (*outBlock1) << std::left << std::scientific << std::setw(OUTPUTWIDTH) << output; + if (tot >= 2) { + if ((*outBlock1).is_open()) { + (*outBlock1) << std::left << std::scientific << std::setw(OUTPUTWIDTH) + << output; } else { std::cerr << "Unable to write to Block_1 output file!" << std::endl; } diff --git a/src/BlockOutput.h b/src/BlockOutput.h index eb4f8beeb..6615112a8 100644 --- a/src/BlockOutput.h +++ b/src/BlockOutput.h @@ -1,35 +1,32 @@ -/******************************************************************************* -GPU OPTIMIZED MONTE CARLO (GOMC) 2.70 -Copyright (C) 2018 GOMC Group -A copy of the GNU General Public License can be found in the COPYRIGHT.txt -along with this program, also can be found at . -********************************************************************************/ +/****************************************************************************** +GPU OPTIMIZED MONTE CARLO (GOMC) Copyright (C) GOMC Group +A copy of the MIT License can be found in License.txt with this program or at +. +******************************************************************************/ #ifndef BLOCK_OUTPUT_H #define BLOCK_OUTPUT_H -#include #include +#include //for std::numeric_limits +#include -#include "BasicTypes.h" //For ulong, uint -#include "EnergyTypes.h" //For energies. -#include "MoleculeKind.h" //For kind names +#include "BasicTypes.h" //For ulong, uint +#include "BoxDimensions.h" //For BOXES_WITH_VOLUME +#include "BoxDimensionsNonOrth.h" +#include "EnergyTypes.h" //For energies. +#include "MoleculeKind.h" //For kind names #include "MoleculeLookup.h" //for lookup array (to get density, kind cnts, etc. #include "OutConst.h" #include "OutputAbstracts.h" #include "OutputVars.h" -#include "StaticVals.h" #include "PDBSetup.h" //For atoms class. -#include "BoxDimensions.h" //For BOXES_WITH_VOLUME -#include "BoxDimensionsNonOrth.h" - -#include //for std::numeric_limits +#include "StaticVals.h" class System; struct BlockAverage { - BlockAverage(): uintSrc(NULL), dblSrc(NULL), block(NULL), enable(false) {} - ~BlockAverage() - { + BlockAverage() : uintSrc(NULL), dblSrc(NULL), block(NULL), enable(false) {} + ~BlockAverage() { if (dblSrc != NULL) { delete[] dblSrc; } @@ -40,37 +37,28 @@ struct BlockAverage { delete[] block; } } - //Initializes name, and enable - void Init(std::ofstream *file0, - std::ofstream *file1, - const bool en, - const double scl, - const double firstPrint_scl, - bool & firstPrint, - std::string const& var, - const uint bTot = BOX_TOTAL); + // Initializes name, and enable + void Init(std::ofstream *file0, std::ofstream *file1, const bool en, + const double scl, const double firstPrint_scl, bool &firstPrint, + std::string const &var, const uint bTot = BOX_TOTAL); - //Set one of the pointers to the block values we're tracking - void SetRef(double * loc, const uint b) - { + // Set one of the pointers to the block values we're tracking + void SetRef(double *loc, const uint b) { dblSrc[b] = loc; uintSrc[b] = NULL; } - void SetRef(uint * loc, const uint b) - { + void SetRef(uint *loc, const uint b) { uintSrc[b] = loc; dblSrc[b] = NULL; } void Sum(void); - void Write(uint precision) - { + void Write(uint precision) { if (enable) DoWrite(precision); } private: - void Zero(void) - { + void Zero(void) { for (uint b = 0; b < tot; b++) block[b] = 0.0; samples = 0; @@ -78,80 +66,72 @@ struct BlockAverage { void DoWrite(uint precision); void printTitle(std::string output); - std::ofstream* outBlock0; - std::ofstream* outBlock1; - bool * first; + std::ofstream *outBlock0; + std::ofstream *outBlock1; + bool *first; std::string name, varName; - uint ** uintSrc, tot; - double ** dblSrc; - double * block, scl, fp_scl; + uint **uintSrc, tot; + double **dblSrc; + double *block, scl, fp_scl; uint samples = 0; bool enable; }; /**********************************************************************/ struct BlockAverages : OutputableBase { - BlockAverages(): blocks(NULL) {} + BlockAverages() : blocks(NULL) {} - BlockAverages(OutputVars & v) - { + BlockAverages(OutputVars &v) { this->var = &v; blocks = NULL; } - ~BlockAverages(void) - { + ~BlockAverages(void) { if (outBlock0.is_open()) { outBlock0.close(); } if (outBlock1.is_open()) { outBlock1.close(); } - if ( blocks != NULL ) { + if (blocks != NULL) { delete[] blocks; } } - //No additional init. - virtual void Init(pdb_setup::Atoms const& atoms, - config_setup::Output const& output); + // No additional init. + virtual void Init(pdb_setup::Atoms const &atoms, + config_setup::Output const &output); virtual void Sample(const ulong step); virtual void DoOutput(const ulong step); virtual void DoOutputRestart(const ulong step); + private: - void InitVals(config_setup::EventSettings const& event) - { + void InitVals(config_setup::EventSettings const &event) { stepsPerOut = event.frequency; invSteps = 1.0 / stepsPerOut; - if (startStep != 0){ + firstInvSteps = invSteps; + // Handle the case where we are restarting from a checkpoint and the first + // interval is smaller than expected because we create a checkpoint more + // often than the Block output frequency. + if (startStep != 0 && (startStep % stepsPerOut) != 0) { ulong diff; - if (stepsPerOut >= startStep){ - diff = stepsPerOut - startStep; - } else { - diff = startStep - stepsPerOut; - } + diff = stepsPerOut - (startStep % stepsPerOut); firstInvSteps = 1.0 / diff; - } else { - firstInvSteps = invSteps; } - // We only subtract the firstInvSteps on - // the first print with startStep != 0 - // invSteps - firstInvSteps = 1/(stepsPerOut-startStep) - // After the first print enableOut = event.enable; } void AllocBlocks(void); - void InitWatchSingle(config_setup::TrackedVars const& tracked); + void InitWatchSingle(config_setup::TrackedVars const &tracked); #if ENSEMBLE == GEMC || ENSEMBLE == GCMC - void InitWatchMulti(config_setup::TrackedVars const& tracked); + void InitWatchMulti(config_setup::TrackedVars const &tracked); #endif std::ofstream outBlock0; std::ofstream outBlock1; - //Block vars - BlockAverage * blocks; + // Block vars + BlockAverage *blocks; uint numKindBlocks, totalBlocks; - //Intermediate vars. + // Intermediate vars. uint samplesWrites; - //Constants + // Constants double invSteps; double firstInvSteps; }; diff --git a/src/BondAdjacencyList.cpp b/src/BondAdjacencyList.cpp index d9094319b..809286cfc 100644 --- a/src/BondAdjacencyList.cpp +++ b/src/BondAdjacencyList.cpp @@ -1,173 +1,169 @@ -/******************************************************************************* -GPU OPTIMIZED MONTE CARLO (GOMC) 2.70 -Copyright (C) 2018 GOMC Group -A copy of the GNU General Public License can be found in the COPYRIGHT.txt -along with this program, also can be found at . -********************************************************************************/ +/****************************************************************************** +GPU OPTIMIZED MONTE CARLO (GOMC) Copyright (C) GOMC Group +A copy of the MIT License can be found in License.txt with this program or at +. +******************************************************************************/ /* Courtesy of https://www.softwaretestinghelp.com/graph-implementation-cpp/ */ #include "BondAdjacencyList.h" -#define debugAdjList 0 +#define debugAdjList 0 -//return if we fail to read anything +// return if we fail to read anything const int READERROR = -1; // insert new nodes into adjacency list from given graph -adjNode* BondAdjacencyList::getAdjListNode(int value, int weight, adjNode* head) { - adjNode* newNode = new adjNode; - newNode->val = value; - newNode->cost = weight; - newNode->next = head; // point new node to current head - return newNode; +adjNode *BondAdjacencyList::getAdjListNode(int value, int weight, + adjNode *head) { + adjNode *newNode = new adjNode; + newNode->val = value; + newNode->cost = weight; + newNode->next = head; // point new node to current head + return newNode; } -BondAdjacencyList::BondAdjacencyList(FILE* psf, uint nAtoms, uint nBonds, std::vector< std::vector > & moleculeXAtomIDY){ +BondAdjacencyList::BondAdjacencyList( + FILE *psf, uint nAtoms, uint nBonds, + std::vector> &moleculeXAtomIDY) { + this->nAtoms = nAtoms; + this->nBonds = nBonds; - this->nAtoms = nAtoms; - this->nBonds = nBonds; + edges = new graphEdge[nBonds]; - edges = new graphEdge[nBonds]; - - unsigned int atom0, atom1; - int dummy; - // Loads all the bonds into edges array - for (uint i = 0; i < nBonds; i++) { + unsigned int atom0, atom1; + int dummy; + // Loads all the bonds into edges array + for (uint i = 0; i < nBonds; i++) { dummy = fscanf(psf, "%u %u", &atom0, &atom1); - if(dummy != 2) { - fprintf(stderr, "ERROR: Incorrect Number of bonds in PSF file "); + if (dummy != 2) { + fprintf(stderr, "ERROR: Incorrect Number of bonds in PSF file "); } else if (feof(psf) || ferror(psf)) { - fprintf(stderr, "ERROR: Could not find all bonds in PSF file "); + fprintf(stderr, "ERROR: Could not find all bonds in PSF file "); } edges[i].weight = 1; - edges[i].start_ver = atom0-1; - edges[i].end_ver = atom1-1; - } + edges[i].start_ver = atom0 - 1; + edges[i].end_ver = atom1 - 1; + } - // allocate new node - head = new adjNode*[nAtoms](); - // initialize head pointer for all vertices - for (uint i = 0; i < nAtoms; i++) - head[i] = nullptr; - // construct directed graph by adding edges to it - for (uint i = 0; i < nBonds; i++) { - int start_ver = edges[i].start_ver; - int end_ver = edges[i].end_ver; - int weight = edges[i].weight; - // insert in the beginning - adjNode* newNode = getAdjListNode(end_ver, weight, head[start_ver]); - - // point head pointer to new node - head[start_ver] = newNode; - - start_ver = edges[i].end_ver; - end_ver = edges[i].start_ver; - weight = edges[i].weight; - // insert in the beginning - newNode = getAdjListNode(end_ver, weight, head[start_ver]); - - // point head pointer to new node - head[start_ver] = newNode; - - } - /* Generate connected components by DFS of adjacency list. - Stored into moleculeXAtomIDY which is passed by reference */ - - connectedComponents(moleculeXAtomIDY); - /* Sort Atom Indices in N connected components, then sort N connected components by first atom index*/ - for (std::vector< std::vector >::iterator it = moleculeXAtomIDY.begin(); - it != moleculeXAtomIDY.end(); it++){ - std::sort(it->begin(), it->end()); - } - std::sort(moleculeXAtomIDY.begin(), moleculeXAtomIDY.end()); + // allocate new node + head = new adjNode *[nAtoms](); + // initialize head pointer for all vertices + for (uint i = 0; i < nAtoms; i++) + head[i] = nullptr; + // construct directed graph by adding edges to it + for (uint i = 0; i < nBonds; i++) { + int start_ver = edges[i].start_ver; + int end_ver = edges[i].end_ver; + int weight = edges[i].weight; + // insert in the beginning + adjNode *newNode = getAdjListNode(end_ver, weight, head[start_ver]); + + // point head pointer to new node + head[start_ver] = newNode; + + start_ver = edges[i].end_ver; + end_ver = edges[i].start_ver; + weight = edges[i].weight; + // insert in the beginning + newNode = getAdjListNode(end_ver, weight, head[start_ver]); + + // point head pointer to new node + head[start_ver] = newNode; + } + /* Generate connected components by DFS of adjacency list. + Stored into moleculeXAtomIDY which is passed by reference */ + + connectedComponents(moleculeXAtomIDY); + /* Sort Atom Indices in N connected components, then sort N connected + * components by first atom index*/ + for (std::vector>::iterator it = moleculeXAtomIDY.begin(); + it != moleculeXAtomIDY.end(); it++) { + std::sort(it->begin(), it->end()); + } + std::sort(moleculeXAtomIDY.begin(), moleculeXAtomIDY.end()); #if debugAdjList #ifndef NDEBUG - std::cout << "Adjacency List" << std::endl; - for (uint i = 0; i < nAtoms; i++) - display_AdjList(head[i], i); - - std::cout << "Connected Components" << std::endl; - for (std::vector< std::vector >::iterator it = moleculeXAtomIDY.begin(); - it != moleculeXAtomIDY.end(); it++){ - for (std::vector::iterator it2 = it->begin(); - it2 != it->end(); it2++){ - std::cout << *it2 << ", "; - } - std::cout << std::endl; + std::cout << "Adjacency List" << std::endl; + for (uint i = 0; i < nAtoms; i++) + display_AdjList(head[i], i); + + std::cout << "Connected Components" << std::endl; + for (std::vector>::iterator it = moleculeXAtomIDY.begin(); + it != moleculeXAtomIDY.end(); it++) { + for (std::vector::iterator it2 = it->begin(); it2 != it->end(); + it2++) { + std::cout << *it2 << ", "; } -#endif + std::cout << std::endl; + } +#endif #endif } // Destructor BondAdjacencyList::~BondAdjacencyList() { - for (uint i = 0; i < nAtoms; i++){ - while (head[i] != nullptr) { - adjNode *curr = head[i]; - head[i] = head[i]->next; - delete curr; - } + for (uint i = 0; i < nAtoms; i++) { + while (head[i] != nullptr) { + adjNode *curr = head[i]; + head[i] = head[i]->next; + delete curr; } - delete[] edges; - delete[] head; + } + delete[] edges; + delete[] head; } // print all adjacent vertices of given vertex -void BondAdjacencyList::display_AdjList(adjNode* ptr, int i) -{ - while (ptr != nullptr) { - std::cout << "(" << i << ", " << ptr->val - << ", " << ptr->cost << ") "; - ptr = ptr->next; +void BondAdjacencyList::display_AdjList(adjNode *ptr, int i) { + while (ptr != nullptr) { + std::cout << "(" << i << ", " << ptr->val << ", " << ptr->cost << ") "; + ptr = ptr->next; + } + std::cout << std::endl; +} + +// Method to print connected components in an +// undirected graph +void BondAdjacencyList::connectedComponents( + std::vector> &moleculeXAtomIDY) { + // Mark all the vertices as not visited + bool *visited = new bool[nAtoms]; + for (uint v = 0; v < nAtoms; v++) + visited[v] = false; + + for (uint v = 0; v < nAtoms; v++) { + if (visited[v] == false) { + // print all reachable vertices + // from v + /* For debugging + std::cout << "Calling DFSUtil" << std::endl; */ + std::vector moleculeX; + DFSUtil(v, this->head[v], this->head, visited, moleculeX); + moleculeXAtomIDY.push_back(moleculeX); + /* For debugging std::cout << "\n"; */ } - std::cout << std::endl; + } + delete[] visited; } -// Method to print connected components in an -// undirected graph -void BondAdjacencyList::connectedComponents(std::vector< std::vector > & moleculeXAtomIDY) -{ - // Mark all the vertices as not visited - bool *visited = new bool[nAtoms]; - for(uint v = 0; v < nAtoms; v++) - visited[v] = false; - - for (uint v=0; v < nAtoms; v++) - { - if (visited[v] == false) - { - // print all reachable vertices - // from v - /* For debugging - std::cout << "Calling DFSUtil" << std::endl; */ - std::vector moleculeX; - DFSUtil(v, this->head[v], this->head, visited, moleculeX); - moleculeXAtomIDY.push_back(moleculeX); - /* For debugging std::cout << "\n"; */ - } - } - delete[] visited; -} - -void BondAdjacencyList::DFSUtil(int v, adjNode * node, adjNode ** head, bool * visited, std::vector & moleculeX) -{ - // Mark the current node as visited and print it - visited[v] = true; - /* For debugging std::cout << v << " "; */ - moleculeX.push_back(v); - // Recur for all the vertices - // adjacent to this vertex - while (node != nullptr){ - // outgoing edge : node->val - v = node->val; - if (visited[v]==false){ - visited[v] = true; - // Evaluate adjacency list of outgoing edge for prev visited - DFSUtil(v, head[v], head, visited, moleculeX); - } - // Go to next node original node's adjacency list - node = node->next; +void BondAdjacencyList::DFSUtil(int v, adjNode *node, adjNode **head, + bool *visited, std::vector &moleculeX) { + // Mark the current node as visited and print it + visited[v] = true; + /* For debugging std::cout << v << " "; */ + moleculeX.push_back(v); + // Recur for all the vertices + // adjacent to this vertex + while (node != nullptr) { + // outgoing edge : node->val + v = node->val; + if (visited[v] == false) { + visited[v] = true; + // Evaluate adjacency list of outgoing edge for prev visited + DFSUtil(v, head[v], head, visited, moleculeX); } + // Go to next node original node's adjacency list + node = node->next; + } } - \ No newline at end of file diff --git a/src/BondAdjacencyList.h b/src/BondAdjacencyList.h index 4b1d2f690..12fac9ce0 100644 --- a/src/BondAdjacencyList.h +++ b/src/BondAdjacencyList.h @@ -1,50 +1,48 @@ -/******************************************************************************* -GPU OPTIMIZED MONTE CARLO (GOMC) 2.70 -Copyright (C) 2018 GOMC Group -A copy of the GNU General Public License can be found in the COPYRIGHT.txt -along with this program, also can be found at . -********************************************************************************/ - +/****************************************************************************** +GPU OPTIMIZED MONTE CARLO (GOMC) Copyright (C) GOMC Group +A copy of the MIT License can be found in License.txt with this program or at +. +******************************************************************************/ /* Courtesy of https://www.softwaretestinghelp.com/graph-implementation-cpp/ */ -#ifndef BONDADJACENCYLIST_H -#define BONDADJACENCYLIST_H +#ifndef BOND_ADJACENCY_LIST_H +#define BOND_ADJACENCY_LIST_H -#include -#include -#include "BasicTypes.h" -#include #include + #include +#include +#include +#include +#include "BasicTypes.h" // stores adjacency list items struct adjNode { - int val; - int cost; - adjNode* next; + int val; + int cost; + adjNode *next; }; // structure to store edges struct graphEdge { - int start_ver, end_ver, weight; + int start_ver, end_ver, weight; }; -class BondAdjacencyList{ +class BondAdjacencyList { public: - -adjNode **head; //adjacency list as array of pointers -uint nAtoms; // number of nodes in the graph -uint nBonds; // number of edges in the graph - - -BondAdjacencyList(FILE* psf, uint nAtoms, uint nBonds, std::vector< std::vector > & moleculeXAtomIDY); -~BondAdjacencyList(); -adjNode* getAdjListNode(int value, int weight, adjNode* head); -void display_AdjList(adjNode* ptr, int i); -void connectedComponents(std::vector< std::vector > & moleculeXAtomIDY); -void DFSUtil(int v, adjNode * node, adjNode ** head, bool * visited, std::vector & moleculeX); - -graphEdge * edges; - + adjNode **head; // adjacency list as array of pointers + uint nAtoms; // number of nodes in the graph + uint nBonds; // number of edges in the graph + + BondAdjacencyList(FILE *psf, uint nAtoms, uint nBonds, + std::vector> &moleculeXAtomIDY); + ~BondAdjacencyList(); + adjNode *getAdjListNode(int value, int weight, adjNode *head); + void display_AdjList(adjNode *ptr, int i); + void connectedComponents(std::vector> &moleculeXAtomIDY); + void DFSUtil(int v, adjNode *node, adjNode **head, bool *visited, + std::vector &moleculeX); + + graphEdge *edges; }; -#endif \ No newline at end of file +#endif /*BOND_ADJACENCY_LIST_H*/ \ No newline at end of file diff --git a/src/BoxDimensions.cpp b/src/BoxDimensions.cpp index d75448207..29cd36460 100644 --- a/src/BoxDimensions.cpp +++ b/src/BoxDimensions.cpp @@ -1,34 +1,32 @@ -/******************************************************************************* -GPU OPTIMIZED MONTE CARLO (GOMC) 2.70 -Copyright (C) 2018 GOMC Group -A copy of the GNU General Public License can be found in the COPYRIGHT.txt -along with this program, also can be found at . -********************************************************************************/ +/****************************************************************************** +GPU OPTIMIZED MONTE CARLO (GOMC) Copyright (C) GOMC Group +A copy of the MIT License can be found in License.txt with this program or at +. +******************************************************************************/ #include "BoxDimensions.h" + #include "GeomLib.h" #include "MoveConst.h" //For cutoff-related fail condition using namespace geom; -void BoxDimensions::Init(config_setup::RestartSettings const& restart, - config_setup::Volume const& confVolume, - pdb_setup::Cryst1 const& cryst, - Forcefield const &ff) -{ +void BoxDimensions::Init(config_setup::RestartSettings const &restart, + config_setup::Volume const &confVolume, + pdb_setup::Cryst1 const &cryst, Forcefield const &ff) { for (uint b = 0; b < BOX_TOTAL; b++) { rCut[b] = std::max(ff.rCut, ff.rCutCoulomb[b]); rCutSq[b] = rCut[b] * rCut[b]; minVol[b] = 8.0 * rCutSq[b] * rCut[b] + 0.001; - if(restart.enable && cryst.hasVolume[b]) { + if (restart.enable && cryst.hasVolume[b]) { axis = cryst.axis; double alpha = cos(cryst.cellAngle[b][0] * M_PI / 180.0); - double beta = cos(cryst.cellAngle[b][1] * M_PI / 180.0); + double beta = cos(cryst.cellAngle[b][1] * M_PI / 180.0); double gamma = cos(cryst.cellAngle[b][2] * M_PI / 180.0); - if(float(cryst.cellAngle[b][0]) == 90.0) + if (float(cryst.cellAngle[b][0]) == 90.0) alpha = 0.0; - if(float(cryst.cellAngle[b][1]) == 90.0) + if (float(cryst.cellAngle[b][1]) == 90.0) beta = 0.0; - if(float(cryst.cellAngle[b][2]) == 90.0) + if (float(cryst.cellAngle[b][2]) == 90.0) gamma = 0.0; double cosBSq = beta * beta; double cosGSq = gamma * gamma; @@ -41,37 +39,36 @@ void BoxDimensions::Init(config_setup::RestartSettings const& restart, cellBasis[b].Scale(2, axis.Get(b).z); } else if (restart.enable && cryst.hasCellBasis[b]) { cryst.cellBasis[b].CopyRange(cellBasis[b], 0, 0, 3); - } else if(confVolume.hasVolume) { + } else if (confVolume.hasVolume) { confVolume.axis[b].CopyRange(cellBasis[b], 0, 0, 3); } else { - fprintf(stderr, - "Error: Cell Basis not specified in XSC, PDB, or in.conf files.\n"); + fprintf( + stderr, + "Error: Cell Basis not specified in XSC, PDB, or in.conf files.\n"); exit(EXIT_FAILURE); } - //Print Box dimension info - printf("%s %-d: %-26s %6.3f %7.3f %7.3f \n", - "Info: Box ", b, " Periodic Cell Basis 1", - cellBasis[b].Get(0).x, cellBasis[b].Get(0).y, - cellBasis[b].Get(0).z); - printf("%s %-d: %-26s %6.3f %7.3f %7.3f \n", - "Info: Box ", b, " Periodic Cell Basis 2", - cellBasis[b].Get(1).x, cellBasis[b].Get(1).y, - cellBasis[b].Get(1).z); - printf("%s %-d: %-26s %6.3f %7.3f %7.3f \n\n", - "Info: Box ", b, " Periodic Cell Basis 3", - cellBasis[b].Get(2).x, cellBasis[b].Get(2).y, - cellBasis[b].Get(2).z); - + // Print Box dimension info + printf("%s %-d: %-25s %7.3f %7.3f %7.3f\n", "Info: Box ", b, + " Periodic Cell Basis 1", cellBasis[b].Get(0).x, + cellBasis[b].Get(0).y, cellBasis[b].Get(0).z); + printf("%s %-d: %-25s %7.3f %7.3f %7.3f\n", "Info: Box ", b, + " Periodic Cell Basis 2", cellBasis[b].Get(1).x, + cellBasis[b].Get(1).y, cellBasis[b].Get(1).z); + printf("%s %-d: %-25s %7.3f %7.3f %7.3f\n\n", "Info: Box ", b, + " Periodic Cell Basis 3", cellBasis[b].Get(2).x, + cellBasis[b].Get(2).y, cellBasis[b].Get(2).z); axis.Set(b, cellBasis[b].Length(0), cellBasis[b].Length(1), cellBasis[b].Length(2)); - if(axis.Get(b).Min() < 2.0 * rCut[b]) { - printf("Error: Cutoff value is larger than half of minimum BOX%d length!\n", b); + if (axis.Get(b).Min() < 2.0 * rCut[b]) { + printf( + "Error: Cutoff value is larger than half of minimum BOX%d length!\n", + b); exit(EXIT_FAILURE); } - //Find Cosine Angle of alpha, beta and gamma + // Find Cosine Angle of alpha, beta and gamma cosAngle[b][0] = Dot(cellBasis[b].Get(1), cellBasis[b].Get(2)) / (axis.Get(b).y * axis.Get(b).z); cosAngle[b][1] = Dot(cellBasis[b].Get(0), cellBasis[b].Get(2)) / @@ -82,8 +79,8 @@ void BoxDimensions::Init(config_setup::RestartSettings const& restart, volume[b] = axis.x[b] * axis.y[b] * axis.z[b]; volInv[b] = 1.0 / volume[b]; - //normalizing unitcell - for(uint i = 0; i < 3; i++) { + // normalizing unitcell + for (uint i = 0; i < 3; i++) { cellBasis[b].Set(i, cellBasis[b].Get(i).Normalize()); } } @@ -92,29 +89,31 @@ void BoxDimensions::Init(config_setup::RestartSettings const& restart, halfAx.ScaleRange(0, BOX_TOTAL, 0.5); for (uint b = 0; b < BOX_TOTAL; b++) { - //check to see if initial box size is cubic or not + // check to see if initial box size is cubic or not cubic[b] = ((axis.x[b] == axis.y[b]) && (axis.y[b] == axis.z[b])); - //check to see if box is orthogonal or not - orthogonal[b] = ((cosAngle[b][0] == 0.0) && - (cosAngle[b][1] == 0.0) && + // check to see if box is orthogonal or not + orthogonal[b] = ((cosAngle[b][0] == 0.0) && (cosAngle[b][1] == 0.0) && (cosAngle[b][2] == 0.0)); } constArea = confVolume.cstArea; } -uint BoxDimensions::ShiftVolume(BoxDimensions & newDim, XYZ & scale, - const uint b, const double delta) const -{ +uint BoxDimensions::ShiftVolume(BoxDimensions &newDim, XYZ &scale, const uint b, + const double delta) const { uint rejectState = mv::fail_state::NO_FAIL; double newVolume = volume[b] + delta; newDim.SetVolume(b, newVolume); - //If move would shrink any box axis to be less than 2 * rCut[b], then - //automatically reject to prevent errors. + // If move would shrink any box axis to be less than 2 * rCut[b], then + // automatically reject to prevent errors. if ((newDim.halfAx.x[b] < rCut[b] || newDim.halfAx.y[b] < rCut[b] || newDim.halfAx.z[b] < rCut[b] || newVolume < minVol[b])) { - std::cout << "WARNING!!! box shrunk below 2*Rcut! Auto-rejecting!\n"; - std::cout << "AxisDimensions: " << newDim.GetAxis(b) << std::endl; + std::cout << "WARNING!!! Box " << b + << " shrunk below 2*Rcut! Auto-rejecting!\n"; + std::cout << "Volume was reduced from " << volume[b] << " to " << newVolume + << "\n"; + std::cout << "Old Axis Dimensions: " << axis.Get(b) << "\n"; + std::cout << "New Axis Dimensions: " << newDim.GetAxis(b) << "\n"; std::cout << "Exiting!\n"; exit(EXIT_FAILURE); } @@ -123,24 +122,28 @@ uint BoxDimensions::ShiftVolume(BoxDimensions & newDim, XYZ & scale, return rejectState; } -uint BoxDimensions::ExchangeVolume(BoxDimensions & newDim, XYZ * scale, - const double transfer, const uint *box) const -{ +uint BoxDimensions::ExchangeVolume(BoxDimensions &newDim, XYZ *scale, + const double transfer, + const uint *box) const { uint state = mv::fail_state::NO_FAIL; double vTot = GetTotVolume(box[0], box[1]); newDim.SetVolume(box[0], volume[box[0]] + transfer); newDim.SetVolume(box[1], vTot - newDim.volume[box[0]]); - //If move would shrink any box axis to be less than 2 * rcut, then - //automatically reject to prevent errors. + // If move would shrink any box axis to be less than 2 * rcut, then + // automatically reject to prevent errors. for (uint i = 0; i < 2; i++) { uint b = box[i]; scale[b] = newDim.axis.Get(b) / axis.Get(b); if ((newDim.halfAx.x[b] < rCut[b] || newDim.halfAx.y[b] < rCut[b] || newDim.halfAx.z[b] < rCut[b] || newDim.volume[b] < minVol[b])) { - std::cout << "WARNING!!! box shrunk below 2*Rcut! Auto-rejecting!\n"; - std::cout << "AxisDimensions: " << newDim.GetAxis(b) << std::endl; + std::cout << "WARNING!!! Box " << b + << " shrunk below 2*Rcut! Auto-rejecting!\n"; + std::cout << "Volume was reduced from " << volume[b] << " to " + << newDim.volume[b] << "\n"; + std::cout << "Old Axis Dimensions: " << axis.Get(b) << "\n"; + std::cout << "New Axis Dimensions: " << newDim.GetAxis(b) << "\n"; std::cout << "Exiting!\n"; exit(EXIT_FAILURE); } @@ -148,9 +151,8 @@ uint BoxDimensions::ExchangeVolume(BoxDimensions & newDim, XYZ * scale, return state; } -BoxDimensions::BoxDimensions(BoxDimensions const& other) : - axis(other.axis), halfAx(other.halfAx) -{ +BoxDimensions::BoxDimensions(BoxDimensions const &other) + : axis(other.axis), halfAx(other.halfAx) { for (uint b = 0; b < BOX_TOTAL; ++b) { cellBasis[b] = XYZArray(3); other.cellBasis[b].CopyRange(cellBasis[b], 0, 0, 3); @@ -160,15 +162,14 @@ BoxDimensions::BoxDimensions(BoxDimensions const& other) : rCutSq[b] = other.rCutSq[b]; cubic[b] = other.cubic[b]; orthogonal[b] = other.orthogonal[b]; - for(uint i = 0; i < 3; i++) { + for (uint i = 0; i < 3; i++) { cosAngle[b][i] = other.cosAngle[b][i]; } } constArea = other.constArea; } -BoxDimensions& BoxDimensions::operator=(BoxDimensions const& other) -{ +BoxDimensions &BoxDimensions::operator=(BoxDimensions const &other) { for (uint b = 0; b < BOX_TOTAL; ++b) { other.cellBasis[b].CopyRange(cellBasis[b], 0, 0, 3); volume[b] = other.volume[b]; @@ -177,7 +178,7 @@ BoxDimensions& BoxDimensions::operator=(BoxDimensions const& other) rCutSq[b] = other.rCutSq[b]; cubic[b] = other.cubic[b]; orthogonal[b] = other.orthogonal[b]; - for(uint i = 0; i < 3; i++) { + for (uint i = 0; i < 3; i++) { cosAngle[b][i] = other.cosAngle[b][i]; } } @@ -187,14 +188,32 @@ BoxDimensions& BoxDimensions::operator=(BoxDimensions const& other) return *this; } -double BoxDimensions::GetTotVolume(const uint b1, const uint b2) const -{ +bool BoxDimensions::operator==(BoxDimensions const &other) { + bool result = true; + for (uint b = 0; b < BOX_TOTAL; ++b) { + result &= (cellBasis[b] == other.cellBasis[b]); + result &= (volume[b] == other.volume[b]); + result &= (volInv[b] == other.volInv[b]); + result &= (rCut[b] == other.rCut[b]); + result &= (rCutSq[b] == other.rCutSq[b]); + result &= (cubic[b] == other.cubic[b]); + result &= (orthogonal[b] = other.orthogonal[b]); + for (uint i = 0; i < 3; i++) { + result &= (cosAngle[b][i] == other.cosAngle[b][i]); + } + } + result &= (axis == other.axis); + result &= (halfAx == other.halfAx); + result &= (constArea == other.constArea); + return result; +} + +double BoxDimensions::GetTotVolume(const uint b1, const uint b2) const { return (volume[b1] + volume[b2]); } -void BoxDimensions::SetVolume(const uint b, const double vol) -{ - if(constArea) { +void BoxDimensions::SetVolume(const uint b, const double vol) { + if (constArea) { double ratio = vol / volume[b]; axis.Scale(b, 1.0, 1.0, ratio); halfAx.Scale(b, 1.0, 1.0, ratio); @@ -207,42 +226,44 @@ void BoxDimensions::SetVolume(const uint b, const double vol) volInv[b] = 1.0 / vol; } - -void BoxDimensions::WrapPBC(double &x, double &y, double &z, const uint b) const -{ +void BoxDimensions::WrapPBC(double &x, double &y, double &z, + const uint b) const { WrapPBC(x, axis.x[b]); WrapPBC(y, axis.y[b]); WrapPBC(z, axis.z[b]); } void BoxDimensions::WrapPBC(double &x, double &y, double &z, const uint b, - const bool &pbcX, const bool &pbcY, const bool &pbcZ) const -{ - if(pbcX) {WrapPBC(x, axis.x[b]);} - if(pbcY) {WrapPBC(y, axis.y[b]);} - if(pbcZ) {WrapPBC(z, axis.z[b]);} + const bool &pbcX, const bool &pbcY, + const bool &pbcZ) const { + if (pbcX) { + WrapPBC(x, axis.x[b]); + } + if (pbcY) { + WrapPBC(y, axis.y[b]); + } + if (pbcZ) { + WrapPBC(z, axis.z[b]); + } } -void BoxDimensions::UnwrapPBC(double & x, double & y, double & z, - const uint b, XYZ const& ref) const -{ +void BoxDimensions::UnwrapPBC(double &x, double &y, double &z, const uint b, + XYZ const &ref) const { UnwrapPBC(x, ref.x, axis.x[b], halfAx.x[b]); UnwrapPBC(y, ref.y, axis.y[b], halfAx.y[b]); UnwrapPBC(z, ref.z, axis.z[b], halfAx.z[b]); } - // // Note, here we can't do the fabs trick as we need to know which end // to wrap on. // -double BoxDimensions::WrapPBC(double& v, const double ax) const -{ - //assert(v < 2*ax); +double BoxDimensions::WrapPBC(double &v, const double ax) const { + // assert(v < 2*ax); - //if ( v > ax ) //if +, wrap out to low end + // if ( v > ax ) //if +, wrap out to low end // v -= ax; - //else if ( v < 0 ) //if -, wrap to high end + // else if ( v < 0 ) //if -, wrap to high end // v += ax; // // Inspired by : @@ -260,36 +281,35 @@ double BoxDimensions::WrapPBC(double& v, const double ax) const if ( bool negate = (v > ax); double vNeg = v + (ax ^ -negate) + negate; - return (fabs(v - halfAx) > halfAx) ? v : vNeg; + return (std::fabs(v - halfAx) > halfAx) ? v : vNeg; #else - //Note: testing shows that it's most efficient to negate if true. - //Source: + // Note: testing shows that it's most efficient to negate if true. + // Source: // http://jacksondunstan.com/articles/2052 - if ( v >= ax ) //if +, wrap out to low end, on boundary will wrap to zero + if (v >= ax) // if +, wrap out to low end, on boundary will wrap to zero v -= ax; - else if ( v < 0 ) //if -, wrap to high end + else if (v < 0) // if -, wrap to high end v += ax; return v; #endif } -double BoxDimensions::UnwrapPBC(double& v, const double ref, const double ax, - const double halfAx) const -{ - //If absolute value of X dist btwn pt and ref is > 0.5 * box_axis - //If ref > 0.5 * box_axis, add box_axis to pt (to wrap out + side) - //If ref < 0.5 * box_axis, subtract box_axis (to wrap out - side) +double BoxDimensions::UnwrapPBC(double &v, const double ref, const double ax, + const double halfAx) const { + // If absolute value of X dist btwn pt and ref is > 0.5 * box_axis + // If ref > 0.5 * box_axis, add box_axis to pt (to wrap out + side) + // If ref < 0.5 * box_axis, subtract box_axis (to wrap out - side) // uses bit hack to avoid branching for conditional #ifdef NO_BRANCHING_UNWRAP - bool negate = ( ref > halfAx ); + bool negate = (ref > halfAx); double vDiff = v + (ax ^ -negate) + negate; - return (fabs(ref - v) > halfAx ) ? v : vDiff; + return (std::fabs(ref - v) > halfAx) ? v : vDiff; #else - if (fabs(ref - v) > halfAx ) { - //Note: testing shows that it's most efficient to negate if true. - //Source: + if (std::fabs(ref - v) > halfAx) { + // Note: testing shows that it's most efficient to negate if true. + // Source: // http://jacksondunstan.com/articles/2052 - if ( ref < halfAx ) + if (ref < halfAx) v -= ax; else v += ax; @@ -298,42 +318,30 @@ double BoxDimensions::UnwrapPBC(double& v, const double ref, const double ax, #endif } -XYZ BoxDimensions::MinImage(XYZ rawVec, const uint b) const -{ - rawVec.x = MinImageSigned(rawVec.x, axis.x[b], halfAx.x[b]); - rawVec.y = MinImageSigned(rawVec.y, axis.y[b], halfAx.y[b]); - rawVec.z = MinImageSigned(rawVec.z, axis.z[b], halfAx.z[b]); - return rawVec; -} - -XYZ BoxDimensions::MinImage_X(XYZ rawVec, const uint b) const -{ +XYZ BoxDimensions::MinImage_X(XYZ rawVec, const uint b) const { rawVec.x = MinImageSigned(rawVec.x, axis.x[b], halfAx.x[b]); return rawVec; } -XYZ BoxDimensions::MinImage_Y(XYZ rawVec, const uint b) const -{ +XYZ BoxDimensions::MinImage_Y(XYZ rawVec, const uint b) const { rawVec.y = MinImageSigned(rawVec.y, axis.y[b], halfAx.y[b]); return rawVec; } -XYZ BoxDimensions::MinImage_Z(XYZ rawVec, const uint b) const -{ +XYZ BoxDimensions::MinImage_Z(XYZ rawVec, const uint b) const { rawVec.z = MinImageSigned(rawVec.z, axis.z[b], halfAx.z[b]); return rawVec; } -//Dist. btwn two points, accounting for PBC, on an individual axis +// Dist. btwn two points, accounting for PBC, on an individual axis // -//Throws out sign (as per Brock's suggestion) as we don't care about it -//and thus can eliminate a branch and (potentially) one compare. +// Throws out sign (as per Brock's suggestion) as we don't care about it +// and thus can eliminate a branch and (potentially) one compare. // -double BoxDimensions::MinImage -(double& raw, const double ax, const double halfAx) const -{ - raw = fabs(raw); - //If shorter over periodic boundary, get that dist. +double BoxDimensions::MinImage(double &raw, const double ax, + const double halfAx) const { + raw = std::fabs(raw); + // If shorter over periodic boundary, get that dist. #ifdef NO_BRANCHING_MIN_IMAGE rawDiff = ax - raw; return (raw > halfAx) ? rawDiff : raw; @@ -343,12 +351,3 @@ double BoxDimensions::MinImage return raw; //...just pass back if distance is already minimum #endif } - -double BoxDimensions::MinImageSigned(double raw, double ax, double halfAx) const -{ - if (raw > halfAx) - raw -= ax; - else if (raw < -halfAx) - raw += ax; - return raw; -} diff --git a/src/BoxDimensions.h b/src/BoxDimensions.h index fc2a9ff79..eb1ce0036 100644 --- a/src/BoxDimensions.h +++ b/src/BoxDimensions.h @@ -1,32 +1,29 @@ -/******************************************************************************* -GPU OPTIMIZED MONTE CARLO (GOMC) 2.70 -Copyright (C) 2018 GOMC Group -A copy of the GNU General Public License can be found in the COPYRIGHT.txt -along with this program, also can be found at . -********************************************************************************/ +/****************************************************************************** +GPU OPTIMIZED MONTE CARLO (GOMC) Copyright (C) GOMC Group +A copy of the MIT License can be found in License.txt with this program or at +. +******************************************************************************/ #ifndef BOX_DIMENSIONS_H #define BOX_DIMENSIONS_H -#include "EnsemblePreprocessor.h" //For BOX_TOTAL, ensembles -#include "BasicTypes.h" //For uint, etc. -#include "PDBSetup.h" //Primary source of volume. -#include "ConfigSetup.h" //Other potential source of volume (new sys only) -#include "XYZArray.h" //For axes -#include "Forcefield.h" -#include "GeomLib.h" +#include #include #include -#include +#include "BasicTypes.h" //For uint, etc. +#include "ConfigSetup.h" //Other potential source of volume (new sys only) +#include "EnsemblePreprocessor.h" //For BOX_TOTAL, ensembles +#include "Forcefield.h" +#include "GeomLib.h" +#include "PDBSetup.h" //Primary source of volume +#include "XYZArray.h" //For axes -//Use shortcuts when calculating Rcut -//#define RCUT_SHORTCUT +// Use shortcuts when calculating Rcut +// #define RCUT_SHORTCUT -class BoxDimensions -{ +class BoxDimensions { public: - BoxDimensions() - { + BoxDimensions() { axis.Init(BOX_TOTAL); halfAx.Init(BOX_TOTAL); for (uint b = 0; b < BOX_TOTAL; b++) { @@ -34,102 +31,100 @@ class BoxDimensions } } - BoxDimensions(BoxDimensions const& other); + BoxDimensions(BoxDimensions const &other); - virtual ~BoxDimensions() {}; + virtual ~BoxDimensions(){}; - virtual BoxDimensions& operator=(BoxDimensions const& other); + BoxDimensions &operator=(BoxDimensions const &other); + bool operator==(BoxDimensions const &other); - virtual void Init(config_setup::RestartSettings const& restart, - config_setup::Volume const& confVolume, - pdb_setup::Cryst1 const& cryst, - Forcefield const &ff); + virtual void Init(config_setup::RestartSettings const &restart, + config_setup::Volume const &confVolume, + pdb_setup::Cryst1 const &cryst, Forcefield const &ff); - XYZ GetAxis(const uint b) const - { - return axis.Get(b); - } - - XYZ GetHalfAxis(const uint b) const - { - return halfAx.Get(b); - } + XYZ GetAxis(const uint b) const { return axis.Get(b); } + + XYZ GetHalfAxis(const uint b) const { return halfAx.Get(b); } double GetTotVolume(const uint b1, const uint b2) const; virtual void SetVolume(const uint b, const double vol); - virtual uint ShiftVolume(BoxDimensions & newDim, XYZ & scale, - const uint b, const double delta) const; + uint ShiftVolume(BoxDimensions &newDim, XYZ &scale, const uint b, + const double delta) const; - //!Calculate and execute volume exchange based on transfer - virtual uint ExchangeVolume(BoxDimensions & newDim, XYZ * scale, - const double transfer, const uint *box) const; + //! Calculate and execute volume exchange based on transfer + uint ExchangeVolume(BoxDimensions &newDim, XYZ *scale, const double transfer, + const uint *box) const; - //Vector btwn two points, accounting for PBC, on an individual axis - virtual XYZ MinImage(XYZ rawVec, const uint b) const; + // Vector btwn two points, accounting for PBC, on an individual axis + virtual XYZ MinImage(XYZ rawVec, const uint b) const { + rawVec.x = MinImageSigned(rawVec.x, axis.x[b], halfAx.x[b]); + rawVec.y = MinImageSigned(rawVec.y, axis.y[b], halfAx.y[b]); + rawVec.z = MinImageSigned(rawVec.z, axis.z[b], halfAx.z[b]); + return rawVec; + } - //Apply PBC, on X axis + // Apply PBC, on X axis virtual XYZ MinImage_X(XYZ rawVec, const uint b) const; - //Apply PBC, on Y axis + // Apply PBC, on Y axis virtual XYZ MinImage_Y(XYZ rawVec, const uint b) const; - //Apply PBC, on Z axis + // Apply PBC, on Z axis virtual XYZ MinImage_Z(XYZ rawVec, const uint b) const; - //Wrap all coordinates in object. - virtual void WrapPBC(XYZArray & arr, const uint b) const; + // Wrap all coordinates in object + void WrapPBC(XYZArray &arr, const uint b) const; - //Unwrap all coordinates in object. - virtual void UnwrapPBC(XYZArray & arr, const uint b, XYZ const& ref) const; + // Unwrap all coordinates in object + void UnwrapPBC(XYZArray &arr, const uint b, XYZ const &ref) const; - //Wrap range of coordinates in object - virtual void WrapPBC(XYZArray & arr, const uint start, const uint stop, - const uint b) const; + // Wrap range of coordinates in object + void WrapPBC(XYZArray &arr, const uint start, const uint stop, + const uint b) const; - //Unwrap range of coordinates in object - virtual void UnwrapPBC(XYZArray & arr, const uint start, const uint stop, - const uint b, XYZ const& ref) const; + // Unwrap range of coordinates in object + void UnwrapPBC(XYZArray &arr, const uint start, const uint stop, const uint b, + XYZ const &ref) const; - //Wrap one coordinate. - virtual XYZ WrapPBC(XYZ rawPos, const uint b) const; + // Wrap one coordinate + XYZ WrapPBC(XYZ rawPos, const uint b) const; - //Wrap one coordinate for each axis that has PBC - virtual XYZ WrapPBC(XYZ rawPos, const uint b, const bool &pbcX, const bool &pbcY, + // Wrap one coordinate for each axis that has PBC + XYZ WrapPBC(XYZ rawPos, const uint b, const bool &pbcX, const bool &pbcY, const bool &pbcZ) const; - //Unwrap one coordinate. - virtual XYZ UnwrapPBC(XYZ& rawPos, const uint b, XYZ const& ref) const; + // Unwrap one coordinate + XYZ UnwrapPBC(XYZ &rawPos, const uint b, XYZ const &ref) const; - //wrap one coordinate. + // Wrap one coordinate virtual void WrapPBC(double &x, double &y, double &z, const uint b) const; - //wrap one coordinate and check for PBC + // Wrap one coordinate and check for PBC virtual void WrapPBC(double &x, double &y, double &z, const uint b, - const bool &pbcX, const bool &pbcY, const bool &pbcZ) const; + const bool &pbcX, const bool &pbcY, + const bool &pbcZ) const; - //Unwrap one coordinate. - virtual void UnwrapPBC(double & x, double & y, double & z, - const uint b, XYZ const& ref) const; + // Unwrap one coordinate + virtual void UnwrapPBC(double &x, double &y, double &z, const uint b, + XYZ const &ref) const; - //Returns if within cutoff, if it is, gets distance -- - //with shortcut, same coordinate array - bool InRcut(double & distSq, XYZ & dist, XYZArray const& arr, - const uint i, const uint j, const uint b) const; - - //Dist squared -- with shortcut, two different coordinate arrays - bool InRcut(double & distSq, XYZ & dist, XYZArray const& arr1, - const uint i, XYZArray const& arr2, const uint j, - const uint b) const; + // Returns if within cutoff, if it is, gets distance -- + // with shortcut, same coordinate array + bool InRcut(double &distSq, XYZ &dist, XYZArray const &arr, const uint i, + const uint j, const uint b) const; - //Returns if within cutoff, if it is, gets distance -- - //with shortcut, same coordinate array - bool InRcut(double & distSq, XYZArray const& arr, - const uint i, const uint j, const uint b) const; + // Dist squared -- with shortcut, two different coordinate arrays + bool InRcut(double &distSq, XYZ &dist, XYZArray const &arr1, const uint i, + XYZArray const &arr2, const uint j, const uint b) const; - //Dist squared -- with shortcut, two different coordinate arrays - bool InRcut(double & distSq, XYZArray const& arr1, - const uint i, XYZArray const& arr2, const uint j, + // Returns if within cutoff, if it is, gets distance -- + // with shortcut, same coordinate array + bool InRcut(double &distSq, XYZArray const &arr, const uint i, const uint j, const uint b) const; + + // Dist squared -- with shortcut, two different coordinate arrays + bool InRcut(double &distSq, XYZArray const &arr1, const uint i, + XYZArray const &arr2, const uint j, const uint b) const; /* bool InRcut(double distSq) const { @@ -137,32 +132,31 @@ class BoxDimensions } */ - //Dist squared , two different coordinate arrays - void GetDistSq(double & distSq, XYZArray const& arr1, - const uint i, XYZArray const& arr2, const uint j, - const uint b) const; + // Dist squared, two different coordinate arrays + void GetDistSq(double &distSq, XYZArray const &arr1, const uint i, + XYZArray const &arr2, const uint j, const uint b) const; - //Dist squared with same coordinate array - void GetDistSq(double & distSq, XYZArray const& arr, const uint i, + // Dist squared with same coordinate array + void GetDistSq(double &distSq, XYZArray const &arr, const uint i, const uint j, const uint b) const; - //True if arr is inside cavDim with geometric center of center. - bool InCavity(XYZ const& arr, XYZ const& center, XYZ const& cavDim, - XYZArray const& invCav, const uint b) const; + // True if arr is inside cavDim with geometric center of center + bool InCavity(XYZ const &arr, XYZ const ¢er, XYZ const &cavDim, + XYZArray const &invCav, const uint b) const; - //Transform A to unslant coordinate + // Transform A to unslant coordinate virtual XYZ TransformUnSlant(const XYZ &A, const uint b) const; - //Transform A to slant coordinate + // Transform A to slant coordinate virtual XYZ TransformSlant(const XYZ &A, const uint b) const; -//private: - XYZArray axis; //x, y, z dimensions of each box (a) - XYZArray halfAx; //x, y, z dimensions / 2 of each box (a) - XYZArray cellBasis[BOX_TOTAL]; //x, y, z vector, 3 for each box - double volume[BOX_TOTAL]; //volume of each box in (a^3) - double volInv[BOX_TOTAL]; //inverse volume of each box in (a^-3) - double cosAngle[BOX_TOTAL][3]; //alpha, beta, gamma for each box + // private: + XYZArray axis; // x, y, z dimensions of each box (a) + XYZArray halfAx; // x, y, z dimensions / 2 of each box (a) + XYZArray cellBasis[BOX_TOTAL]; // x, y, z vector, 3 for each box + double volume[BOX_TOTAL]; // volume of each box in (a^3) + double volInv[BOX_TOTAL]; // inverse volume of each box in (a^-3) + double cosAngle[BOX_TOTAL][3]; // alpha, beta, gamma for each box double rCut[BOX_TOTAL]; double rCutSq[BOX_TOTAL]; @@ -170,157 +164,139 @@ class BoxDimensions bool cubic[BOX_TOTAL], orthogonal[BOX_TOTAL], constArea; - //Dist. btwn two points, accounting for PBC, on an individual axis - double MinImage(double& raw, const double ax, const double halfAx) const; - double MinImageSigned(double raw, double ax, double halfAx) const; + // Dist. btwn two points, accounting for PBC, on an individual axis + double MinImage(double &raw, const double ax, const double halfAx) const; + double MinImageSigned(double raw, double ax, double halfAx) const { + if (raw > halfAx) + raw -= ax; + else if (raw < -halfAx) + raw += ax; + return raw; + } - double WrapPBC(double& v, const double ax) const; + double WrapPBC(double &v, const double ax) const; - double UnwrapPBC(double& v, const double ref, - const double ax, const double halfAx) const; + double UnwrapPBC(double &v, const double ref, const double ax, + const double halfAx) const; }; - -//Wrap one coordinate. -inline XYZ BoxDimensions::WrapPBC(XYZ rawPos, const uint b) const -{ +// Wrap one coordinate +inline XYZ BoxDimensions::WrapPBC(XYZ rawPos, const uint b) const { WrapPBC(rawPos.x, rawPos.y, rawPos.z, b); return rawPos; } -//Wrap one coordinate. +// Wrap one coordinate inline XYZ BoxDimensions::WrapPBC(XYZ rawPos, const uint b, const bool &pbcX, - const bool &pbcY, const bool &pbcZ) const -{ + const bool &pbcY, const bool &pbcZ) const { WrapPBC(rawPos.x, rawPos.y, rawPos.z, b, pbcX, pbcY, pbcZ); return rawPos; } -//Unwrap one coordinate. -inline XYZ BoxDimensions::UnwrapPBC(XYZ & rawPos, const uint b, - XYZ const& ref) const -{ +// Unwrap one coordinate +inline XYZ BoxDimensions::UnwrapPBC(XYZ &rawPos, const uint b, + XYZ const &ref) const { UnwrapPBC(rawPos.x, rawPos.y, rawPos.z, b, ref); return rawPos; } -//Wrap all coordinates in object. -inline void BoxDimensions::WrapPBC(XYZArray & arr, const uint b) const -{ +// Wrap all coordinates in object +inline void BoxDimensions::WrapPBC(XYZArray &arr, const uint b) const { for (uint i = 0; i < arr.count; i++) WrapPBC(arr.x[i], arr.y[i], arr.z[i], b); } -//Unwrap all coordinates in object. -inline void BoxDimensions::UnwrapPBC(XYZArray & arr, const uint b, XYZ - const& ref) const -{ +// Unwrap all coordinates in object +inline void BoxDimensions::UnwrapPBC(XYZArray &arr, const uint b, + XYZ const &ref) const { for (uint i = 0; i < arr.count; i++) UnwrapPBC(arr.x[i], arr.y[i], arr.z[i], b, ref); } -//Wrap range of coordinates in object -inline void BoxDimensions::WrapPBC(XYZArray & arr, const uint start, - const uint stop, const uint b) const -{ +// Wrap range of coordinates in object +inline void BoxDimensions::WrapPBC(XYZArray &arr, const uint start, + const uint stop, const uint b) const { for (uint i = start; i < stop; i++) WrapPBC(arr.x[i], arr.y[i], arr.z[i], b); } - -//Unwrap range of coordinates in object -inline void BoxDimensions::UnwrapPBC(XYZArray & arr, const uint start, +// Unwrap range of coordinates in object +inline void BoxDimensions::UnwrapPBC(XYZArray &arr, const uint start, const uint stop, const uint b, - XYZ const& ref) const -{ + XYZ const &ref) const { for (uint i = start; i < stop; i++) UnwrapPBC(arr.x[i], arr.y[i], arr.z[i], b, ref); } - -inline bool BoxDimensions::InRcut(double & distSq, XYZ & dist, - XYZArray const& arr, const uint i, - const uint j, const uint b) const -{ +inline bool BoxDimensions::InRcut(double &distSq, XYZ &dist, + XYZArray const &arr, const uint i, + const uint j, const uint b) const { dist = MinImage(arr.Difference(i, j), b); distSq = dist.x * dist.x + dist.y * dist.y + dist.z * dist.z; return (rCutSq[b] > distSq); } - -inline bool BoxDimensions::InRcut(double & distSq, XYZ & dist, - XYZArray const& arr1, const uint i, - XYZArray const& arr2, const uint j, - const uint b) const -{ +inline bool BoxDimensions::InRcut(double &distSq, XYZ &dist, + XYZArray const &arr1, const uint i, + XYZArray const &arr2, const uint j, + const uint b) const { dist = MinImage(arr1.Difference(i, arr2, j), b); distSq = dist.x * dist.x + dist.y * dist.y + dist.z * dist.z; return (rCutSq[b] > distSq); } -inline bool BoxDimensions::InRcut(double & distSq, XYZArray const& arr, +inline bool BoxDimensions::InRcut(double &distSq, XYZArray const &arr, const uint i, const uint j, - const uint b) const -{ + const uint b) const { XYZ dist = MinImage(arr.Difference(i, j), b); distSq = dist.x * dist.x + dist.y * dist.y + dist.z * dist.z; return (rCutSq[b] > distSq); } - -inline bool BoxDimensions::InRcut(double & distSq, XYZArray const& arr1, - const uint i, XYZArray const& arr2, - const uint j, const uint b) const -{ +inline bool BoxDimensions::InRcut(double &distSq, XYZArray const &arr1, + const uint i, XYZArray const &arr2, + const uint j, const uint b) const { XYZ dist = MinImage(arr1.Difference(i, arr2, j), b); distSq = dist.x * dist.x + dist.y * dist.y + dist.z * dist.z; return (rCutSq[b] > distSq); } - -inline void BoxDimensions::GetDistSq(double & distSq, XYZArray const& arr1, - const uint i, XYZArray const& arr2, - const uint j, const uint b) const -{ +inline void BoxDimensions::GetDistSq(double &distSq, XYZArray const &arr1, + const uint i, XYZArray const &arr2, + const uint j, const uint b) const { XYZ dist = MinImage(arr1.Difference(i, arr2, j), b); distSq = dist.x * dist.x + dist.y * dist.y + dist.z * dist.z; } -inline void BoxDimensions::GetDistSq(double & distSq, XYZArray const& arr, +inline void BoxDimensions::GetDistSq(double &distSq, XYZArray const &arr, const uint i, const uint j, - const uint b) const -{ + const uint b) const { XYZ dist = MinImage(arr.Difference(i, j), b); distSq = dist.x * dist.x + dist.y * dist.y + dist.z * dist.z; } -inline bool BoxDimensions::InCavity(XYZ const& arr, XYZ const& center, - XYZ const& cavDim, XYZArray const& invCav, - const uint b) const -{ +inline bool BoxDimensions::InCavity(XYZ const &arr, XYZ const ¢er, + XYZ const &cavDim, XYZArray const &invCav, + const uint b) const { XYZ halfDim = cavDim * 0.5; halfDim *= halfDim; XYZ diff = MinImage(arr - center, b); diff = geom::Transform(invCav, diff); diff *= diff; - if(diff.x > halfDim.x || diff.y > halfDim.y || diff.z > halfDim.z) + if (diff.x > halfDim.x || diff.y > halfDim.y || diff.z > halfDim.z) return false; else return true; } -//Calculate transform -inline XYZ BoxDimensions::TransformSlant(const XYZ &A, const uint b) const -{ +// Calculate transform +inline XYZ BoxDimensions::TransformSlant(const XYZ &A, const uint b) const { return A; } -//Calculate transform -inline XYZ BoxDimensions::TransformUnSlant(const XYZ &A, const uint b) const -{ +// Calculate inverse transform +inline XYZ BoxDimensions::TransformUnSlant(const XYZ &A, const uint b) const { return A; } - - #endif /*BOX_DIMENSIONS_H*/ diff --git a/src/BoxDimensionsNonOrth.cpp b/src/BoxDimensionsNonOrth.cpp index a78711156..03c25a39d 100644 --- a/src/BoxDimensionsNonOrth.cpp +++ b/src/BoxDimensionsNonOrth.cpp @@ -1,35 +1,33 @@ -/******************************************************************************* -GPU OPTIMIZED MONTE CARLO (GOMC) 2.70 -Copyright (C) 2018 GOMC Group -A copy of the GNU General Public License can be found in the COPYRIGHT.txt -along with this program, also can be found at . -********************************************************************************/ +/****************************************************************************** +GPU OPTIMIZED MONTE CARLO (GOMC) Copyright (C) GOMC Group +A copy of the MIT License can be found in License.txt with this program or at +. +******************************************************************************/ #include "BoxDimensionsNonOrth.h" -#include "BoxDimensions.h" + #include "GeomLib.h" #include "MoveConst.h" //For cutoff-related fail condition using namespace geom; -void BoxDimensionsNonOrth::Init(config_setup::RestartSettings const& restart, - config_setup::Volume const& confVolume, - pdb_setup::Cryst1 const& cryst, - Forcefield const &ff) -{ +void BoxDimensionsNonOrth::Init(config_setup::RestartSettings const &restart, + config_setup::Volume const &confVolume, + pdb_setup::Cryst1 const &cryst, + Forcefield const &ff) { for (uint b = 0; b < BOX_TOTAL; b++) { rCut[b] = std::max(ff.rCut, ff.rCutCoulomb[b]); rCutSq[b] = rCut[b] * rCut[b]; minVol[b] = 8.0 * rCutSq[b] * rCut[b] + 0.001; - if(restart.enable && cryst.hasVolume[b]) { + if (restart.enable && cryst.hasVolume[b]) { axis = cryst.axis; double alpha = cos(cryst.cellAngle[b][0] * M_PI / 180.0); - double beta = cos(cryst.cellAngle[b][1] * M_PI / 180.0); + double beta = cos(cryst.cellAngle[b][1] * M_PI / 180.0); double gamma = cos(cryst.cellAngle[b][2] * M_PI / 180.0); - if(float(cryst.cellAngle[b][0]) == 90.0) + if (float(cryst.cellAngle[b][0]) == 90.0) alpha = 0.0; - if(float(cryst.cellAngle[b][1]) == 90.0) + if (float(cryst.cellAngle[b][1]) == 90.0) beta = 0.0; - if(float(cryst.cellAngle[b][2]) == 90.0) + if (float(cryst.cellAngle[b][2]) == 90.0) gamma = 0.0; double cosBSq = beta * beta; double cosGSq = gamma * gamma; @@ -42,91 +40,88 @@ void BoxDimensionsNonOrth::Init(config_setup::RestartSettings const& restart, cellBasis[b].Scale(2, axis.Get(b).z); } else if (restart.enable && cryst.hasCellBasis[b]) { cryst.cellBasis[b].CopyRange(cellBasis[b], 0, 0, 3); - } else if(confVolume.hasVolume) { + } else if (confVolume.hasVolume) { confVolume.axis[b].CopyRange(cellBasis[b], 0, 0, 3); } else { - fprintf(stderr, - "Error: Cell Basis not specified in XSC, PDB, or in.conf files.\n"); + fprintf( + stderr, + "Error: Cell Basis not specified in XSC, PDB, or in.conf files.\n"); exit(EXIT_FAILURE); } - //Print Box dimension info - printf("%s %-d: %-26s %6.3f %7.3f %7.3f \n", - "Info: Box ", b, " Periodic Cell Basis 1", - cellBasis[b].Get(0).x, cellBasis[b].Get(0).y, - cellBasis[b].Get(0).z); - printf("%s %-d: %-26s %6.3f %7.3f %7.3f \n", - "Info: Box ", b, " Periodic Cell Basis 2", - cellBasis[b].Get(1).x, cellBasis[b].Get(1).y, - cellBasis[b].Get(1).z); - printf("%s %-d: %-26s %6.3f %7.3f %7.3f \n\n", - "Info: Box ", b, " Periodic Cell Basis 3", - cellBasis[b].Get(2).x, cellBasis[b].Get(2).y, - cellBasis[b].Get(2).z); + // Print Box dimension info + printf("%s %-d: %-25s %7.3f %7.3f %7.3f\n", "Info: Box ", b, + " Periodic Cell Basis 1", cellBasis[b].Get(0).x, + cellBasis[b].Get(0).y, cellBasis[b].Get(0).z); + printf("%s %-d: %-25s %7.3f %7.3f %7.3f\n", "Info: Box ", b, + " Periodic Cell Basis 2", cellBasis[b].Get(1).x, + cellBasis[b].Get(1).y, cellBasis[b].Get(1).z); + printf("%s %-d: %-25s %7.3f %7.3f %7.3f\n\n", "Info: Box ", b, + " Periodic Cell Basis 3", cellBasis[b].Get(2).x, + cellBasis[b].Get(2).y, cellBasis[b].Get(2).z); - //Find the length of a, b, c + // Find the length of a, b, c cellLength.Set(b, cellBasis[b].Length(0), cellBasis[b].Length(1), cellBasis[b].Length(2)); - //Find Cosine Angle of alpha, beta and gamma + // Find Cosine Angle of alpha, beta and gamma cosAngle[b][0] = Dot(cellBasis[b].Get(1), cellBasis[b].Get(2)) / (cellLength.Get(b).y * cellLength.Get(b).z); cosAngle[b][1] = Dot(cellBasis[b].Get(0), cellBasis[b].Get(2)) / (cellLength.Get(b).x * cellLength.Get(b).z); cosAngle[b][2] = Dot(cellBasis[b].Get(0), cellBasis[b].Get(1)) / (cellLength.Get(b).x * cellLength.Get(b).y); - //Calculate Cross Product + // Calculate Cross Product XYZ bxc = Cross(cellBasis[b].Get(1), cellBasis[b].Get(2)); - //Calculate volume = A.(B x C) + // Calculate volume = A.(B x C) volume[b] = std::abs(Dot(cellBasis[b].Get(0), bxc)); volInv[b] = 1.0 / volume[b]; - //normalizing unitcell - for(uint i = 0; i < 3; i++) { + // normalizing unitcell + for (uint i = 0; i < 3; i++) { cellBasis[b].Set(i, cellBasis[b].Get(i).Normalize()); } - //Calculate the adjoint and determinant + // Calculate the adjoint and determinant double det = cellBasis[b].AdjointMatrix(cellBasis_Inv[b]); - //Calculate the inverse matrix of cell basis + // Calculate the inverse matrix of cell basis cellBasis_Inv[b].ScaleRange(0, 3, 1.0 / det); - //Set the axis with unslant cell box - //XYZ unslant = TransformUnSlant(cellLength.Get(b), b); - //axis.Set(b, unslant.x, unslant.y, unslant.z); + // Set the axis with unslant cell box + // XYZ unslant = TransformUnSlant(cellLength.Get(b), b); + // axis.Set(b, unslant.x, unslant.y, unslant.z); axis.Set(b, cellLength[b]); - if(axis.Get(b).Min() < 2.0 * rCut[b]) { - printf("Error: Cutoff value is larger than half of minimum BOX%d length!\n", b); + if (axis.Get(b).Min() < 2.0 * rCut[b]) { + printf( + "Error: Cutoff value is larger than half of minimum BOX%d length!\n", + b); exit(EXIT_FAILURE); } } - //Set half axis + // Set half axis axis.CopyRange(halfAx, 0, 0, BOX_TOTAL); halfAx.ScaleRange(0, BOX_TOTAL, 0.5); for (uint b = 0; b < BOX_TOTAL; b++) { - //check to see if initial box size is cubic or not + // check to see if initial box size is cubic or not cubic[b] = ((axis.x[b] == axis.y[b]) && (axis.y[b] == axis.z[b])); - //check to see if box is orthogonal or not - orthogonal[b] = ((cosAngle[b][0] == 0.0) && - (cosAngle[b][1] == 0.0) && + // check to see if box is orthogonal or not + orthogonal[b] = ((cosAngle[b][0] == 0.0) && (cosAngle[b][1] == 0.0) && (cosAngle[b][2] == 0.0)); } constArea = confVolume.cstArea; } -void BoxDimensionsNonOrth::CalcCellDimensions(const uint b) -{ - //normalizing unitcell - for(uint i = 0; i < 3; i++) { +void BoxDimensionsNonOrth::CalcCellDimensions(const uint b) { + // normalizing unitcell + for (uint i = 0; i < 3; i++) { cellBasis[b].Set(i, cellBasis[b].Get(i).Normalize()); } - //Calculate the adjoint and determinant + // Calculate the adjoint and determinant double det = cellBasis[b].AdjointMatrix(cellBasis_Inv[b]); - //Calculate the inverse matrix of cell basis + // Calculate the inverse matrix of cell basis cellBasis_Inv[b].ScaleRange(0, 3, 1.0 / det); } - -BoxDimensionsNonOrth& BoxDimensionsNonOrth::operator=(BoxDimensionsNonOrth const& other) -{ +BoxDimensionsNonOrth & +BoxDimensionsNonOrth::operator=(BoxDimensionsNonOrth const &other) { for (uint b = 0; b < BOX_TOTAL; ++b) { other.cellBasis[b].CopyRange(cellBasis[b], 0, 0, 3); other.cellBasis_Inv[b].CopyRange(cellBasis_Inv[b], 0, 0, 3); @@ -136,7 +131,7 @@ BoxDimensionsNonOrth& BoxDimensionsNonOrth::operator=(BoxDimensionsNonOrth const rCutSq[b] = other.rCutSq[b]; cubic[b] = other.cubic[b]; orthogonal[b] = other.orthogonal[b]; - for(uint i = 0; i < 3; i++) { + for (uint i = 0; i < 3; i++) { cosAngle[b][i] = other.cosAngle[b][i]; } } @@ -147,22 +142,45 @@ BoxDimensionsNonOrth& BoxDimensionsNonOrth::operator=(BoxDimensionsNonOrth const return *this; } +bool BoxDimensionsNonOrth::operator==(BoxDimensionsNonOrth const &other) { + bool result = true; + for (uint b = 0; b < BOX_TOTAL; ++b) { + result &= (cellBasis[b] == other.cellBasis[b]); + result &= (cellBasis_Inv[b] == other.cellBasis_Inv[b]); + result &= (volume[b] == other.volume[b]); + result &= (volInv[b] == other.volInv[b]); + result &= (rCut[b] == other.rCut[b]); + result &= (rCutSq[b] == other.rCutSq[b]); + result &= (cubic[b] == other.cubic[b]); + result &= (orthogonal[b] = other.orthogonal[b]); + for (uint i = 0; i < 3; i++) { + result &= (cosAngle[b][i] == other.cosAngle[b][i]); + } + } + result &= (axis == other.axis); + result &= (halfAx == other.halfAx); + result &= (cellLength == other.cellLength); + result &= (constArea == other.constArea); + return result; +} -uint BoxDimensionsNonOrth::ShiftVolume(BoxDimensionsNonOrth & newDim, - XYZ & scale, const uint b, - const double delta) const -{ +uint BoxDimensionsNonOrth::ShiftVolume(BoxDimensionsNonOrth &newDim, XYZ &scale, + const uint b, const double delta) const { uint rejectState = mv::fail_state::NO_FAIL; double newVolume = volume[b] + delta; newDim = *this; newDim.SetVolume(b, newVolume); - //If move would shrink any box axis to be less than 2 * rcut, then - //automatically reject to prevent errors. + // If move would shrink any box axis to be less than 2 * rcut, then + // automatically reject to prevent errors. if ((newDim.halfAx.x[b] < rCut[b] || newDim.halfAx.y[b] < rCut[b] || newDim.halfAx.z[b] < rCut[b] || newVolume < minVol[b])) { - std::cout << "WARNING!!! box shrunk below 2*Rcut! Auto-rejecting!\n"; - std::cout << "AxisDimensions: " << newDim.GetAxis(b) << std::endl; + std::cout << "WARNING!!! Box " << b + << " shrunk below 2*Rcut! Auto-rejecting!\n"; + std::cout << "Volume was reduced from " << volume[b] << " to " << newVolume + << "\n"; + std::cout << "Old Axis Dimensions: " << axis.Get(b) << "\n"; + std::cout << "New Axis Dimensions: " << newDim.GetAxis(b) << "\n"; std::cout << "Exiting!\n"; exit(EXIT_FAILURE); } @@ -171,9 +189,9 @@ uint BoxDimensionsNonOrth::ShiftVolume(BoxDimensionsNonOrth & newDim, return rejectState; } -uint BoxDimensionsNonOrth::ExchangeVolume(BoxDimensionsNonOrth & newDim, - XYZ * scale, const double transfer, const uint *box) const -{ +uint BoxDimensionsNonOrth::ExchangeVolume(BoxDimensionsNonOrth &newDim, + XYZ *scale, const double transfer, + const uint *box) const { uint state = mv::fail_state::NO_FAIL; double vTot = GetTotVolume(box[0], box[1]); newDim = *this; @@ -181,15 +199,19 @@ uint BoxDimensionsNonOrth::ExchangeVolume(BoxDimensionsNonOrth & newDim, newDim.SetVolume(box[0], volume[box[0]] + transfer); newDim.SetVolume(box[1], vTot - newDim.volume[box[0]]); - //If move would shrink any box axis to be less than 2 * rcut, then - //automatically reject to prevent errors. + // If move would shrink any box axis to be less than 2 * rcut, then + // automatically reject to prevent errors. for (uint i = 0; i < 2; i++) { uint b = box[i]; scale[b] = newDim.axis.Get(b) / axis.Get(b); if ((newDim.halfAx.x[b] < rCut[b] || newDim.halfAx.y[b] < rCut[b] || newDim.halfAx.z[b] < rCut[b] || newDim.volume[b] < minVol[b])) { - std::cout << "WARNING!!! box shrunk below 2*Rcut! Auto-rejecting!\n"; - std::cout << "AxisDimensions: " << newDim.GetAxis(b) << std::endl; + std::cout << "WARNING!!! Box " << b + << " shrunk below 2*Rcut! Auto-rejecting!\n"; + std::cout << "Volume was reduced from " << volume[b] << " to " + << newDim.volume[b] << "\n"; + std::cout << "Old Axis Dimensions: " << axis.Get(b) << "\n"; + std::cout << "New Axis Dimensions: " << newDim.GetAxis(b) << "\n"; std::cout << "Exiting!\n"; exit(EXIT_FAILURE); } @@ -197,10 +219,8 @@ uint BoxDimensionsNonOrth::ExchangeVolume(BoxDimensionsNonOrth & newDim, return state; } - -void BoxDimensionsNonOrth::SetVolume(const uint b, const double vol) -{ - if(constArea) { +void BoxDimensionsNonOrth::SetVolume(const uint b, const double vol) { + if (constArea) { double ratio = vol / volume[b]; axis.Scale(b, 1.0, 1.0, ratio); halfAx.Scale(b, 1.0, 1.0, ratio); @@ -213,36 +233,32 @@ void BoxDimensionsNonOrth::SetVolume(const uint b, const double vol) } volume[b] = vol; volInv[b] = 1.0 / volume[b]; - //Calculate new cell dimension + // Calculate new cell dimension CalcCellDimensions(b); } -XYZ BoxDimensionsNonOrth::MinImage(XYZ rawVecRef, const uint b) const -{ +XYZ BoxDimensionsNonOrth::MinImage(XYZ rawVecRef, const uint b) const { XYZ rawVec = TransformUnSlant(rawVecRef, b); rawVecRef = BoxDimensions::MinImage(rawVec, b); rawVecRef = TransformSlant(rawVecRef, b); return rawVecRef; } -XYZ BoxDimensionsNonOrth::MinImage_X(XYZ rawVecRef, const uint b) const -{ +XYZ BoxDimensionsNonOrth::MinImage_X(XYZ rawVecRef, const uint b) const { XYZ rawVec = TransformUnSlant(rawVecRef, b); rawVecRef = BoxDimensions::MinImage_X(rawVec, b); rawVecRef = TransformSlant(rawVecRef, b); return rawVecRef; } -XYZ BoxDimensionsNonOrth::MinImage_Y(XYZ rawVecRef, const uint b) const -{ +XYZ BoxDimensionsNonOrth::MinImage_Y(XYZ rawVecRef, const uint b) const { XYZ rawVec = TransformUnSlant(rawVecRef, b); rawVecRef = BoxDimensions::MinImage_Y(rawVec, b); rawVecRef = TransformSlant(rawVecRef, b); return rawVecRef; } -XYZ BoxDimensionsNonOrth::MinImage_Z(XYZ rawVecRef, const uint b) const -{ +XYZ BoxDimensionsNonOrth::MinImage_Z(XYZ rawVecRef, const uint b) const { XYZ rawVec = TransformUnSlant(rawVecRef, b); rawVecRef = BoxDimensions::MinImage_Z(rawVec, b); rawVecRef = TransformSlant(rawVecRef, b); @@ -250,15 +266,14 @@ XYZ BoxDimensionsNonOrth::MinImage_Z(XYZ rawVecRef, const uint b) const } void BoxDimensionsNonOrth::WrapPBC(double &x, double &y, double &z, - const uint b) const -{ - //convert XYZ to unslant + const uint b) const { + // convert XYZ to unslant XYZ unwrap(x, y, z); XYZ unslant = TransformUnSlant(unwrap, b); BoxDimensions::WrapPBC(unslant.x, axis.x[b]); BoxDimensions::WrapPBC(unslant.y, axis.y[b]); BoxDimensions::WrapPBC(unslant.z, axis.z[b]); - //convert XYZ to slant + // convert XYZ to slant XYZ slant = TransformSlant(unslant, b); x = slant.x; y = slant.y; @@ -267,32 +282,36 @@ void BoxDimensionsNonOrth::WrapPBC(double &x, double &y, double &z, void BoxDimensionsNonOrth::WrapPBC(double &x, double &y, double &z, const uint b, const bool &pbcX, - const bool &pbcY, const bool &pbcZ) const -{ - //convert XYZ to unslant + const bool &pbcY, const bool &pbcZ) const { + // convert XYZ to unslant XYZ unwrap(x, y, z); XYZ unslant = TransformUnSlant(unwrap, b); - if(pbcX) {BoxDimensions::WrapPBC(unslant.x, axis.x[b]);} - if(pbcY) {BoxDimensions::WrapPBC(unslant.y, axis.y[b]);} - if(pbcZ) {BoxDimensions::WrapPBC(unslant.z, axis.z[b]);} - //convert XYZ to slant + if (pbcX) { + BoxDimensions::WrapPBC(unslant.x, axis.x[b]); + } + if (pbcY) { + BoxDimensions::WrapPBC(unslant.y, axis.y[b]); + } + if (pbcZ) { + BoxDimensions::WrapPBC(unslant.z, axis.z[b]); + } + // convert XYZ to slant XYZ slant = TransformSlant(unslant, b); x = slant.x; y = slant.y; z = slant.z; } -void BoxDimensionsNonOrth::UnwrapPBC(double & x, double & y, double & z, - const uint b, XYZ const& ref) const -{ - //convert XYZ to unslant +void BoxDimensionsNonOrth::UnwrapPBC(double &x, double &y, double &z, + const uint b, XYZ const &ref) const { + // convert XYZ to unslant XYZ wrap(x, y, z); XYZ unslant = TransformUnSlant(wrap, b); XYZ unslantRef = TransformUnSlant(ref, b); BoxDimensions::UnwrapPBC(unslant.x, unslantRef.x, axis.x[b], halfAx.x[b]); BoxDimensions::UnwrapPBC(unslant.y, unslantRef.y, axis.y[b], halfAx.y[b]); BoxDimensions::UnwrapPBC(unslant.z, unslantRef.z, axis.z[b], halfAx.z[b]); - //convert XYZ to slant + // convert XYZ to slant XYZ slant = TransformSlant(unslant, b); x = slant.x; y = slant.y; diff --git a/src/BoxDimensionsNonOrth.h b/src/BoxDimensionsNonOrth.h index c83a28aad..5d900ba0c 100644 --- a/src/BoxDimensionsNonOrth.h +++ b/src/BoxDimensionsNonOrth.h @@ -1,28 +1,24 @@ -/******************************************************************************* -GPU OPTIMIZED MONTE CARLO (GOMC) 2.70 -Copyright (C) 2018 GOMC Group -A copy of the GNU General Public License can be found in the COPYRIGHT.txt -along with this program, also can be found at . -********************************************************************************/ +/****************************************************************************** +GPU OPTIMIZED MONTE CARLO (GOMC) Copyright (C) GOMC Group +A copy of the MIT License can be found in License.txt with this program or at +. +******************************************************************************/ #ifndef BOX_DIMENSIONS_NONORTHO_H #define BOX_DIMENSIONS_NONORTHO_H #include "BoxDimensions.h" - -class BoxDimensionsNonOrth : public BoxDimensions -{ +class BoxDimensionsNonOrth : public BoxDimensions { public: - BoxDimensionsNonOrth() : BoxDimensions() - { + BoxDimensionsNonOrth() : BoxDimensions() { cellLength.Init(BOX_TOTAL); for (uint b = 0; b < BOX_TOTAL; b++) { cellBasis[b] = XYZArray(3); cellBasis_Inv[b] = XYZArray(3); } } - BoxDimensionsNonOrth(BoxDimensionsNonOrth const& other) : BoxDimensions(other) - { + BoxDimensionsNonOrth(BoxDimensionsNonOrth const &other) + : BoxDimensions(other) { cellLength.Init(BOX_TOTAL); other.cellLength.CopyRange(cellLength, 0, 0, BOX_TOTAL); for (uint b = 0; b < BOX_TOTAL; ++b) { @@ -31,61 +27,62 @@ class BoxDimensionsNonOrth : public BoxDimensions } } - virtual BoxDimensionsNonOrth& operator=(BoxDimensionsNonOrth const& other); + ~BoxDimensionsNonOrth(){}; + + BoxDimensionsNonOrth &operator=(BoxDimensionsNonOrth const &other); + bool operator==(BoxDimensionsNonOrth const &other); - virtual void Init(config_setup::RestartSettings const& restart, - config_setup::Volume const& confVolume, - pdb_setup::Cryst1 const& cryst, - Forcefield const &ff); + void Init(config_setup::RestartSettings const &restart, + config_setup::Volume const &confVolume, + pdb_setup::Cryst1 const &cryst, Forcefield const &ff) override; - virtual void SetVolume(const uint b, const double vol); + void SetVolume(const uint b, const double vol) override; - virtual uint ShiftVolume(BoxDimensionsNonOrth & newDim, XYZ & scale, - const uint b, const double delta) const; + uint ShiftVolume(BoxDimensionsNonOrth &newDim, XYZ &scale, const uint b, + const double delta) const; - //!Calculate and execute volume exchange based on transfer - virtual uint ExchangeVolume(BoxDimensionsNonOrth & newDim, XYZ * scale, - const double transfer, const uint *box) const; + //! Calculate and execute volume exchange based on transfer + uint ExchangeVolume(BoxDimensionsNonOrth &newDim, XYZ *scale, + const double transfer, const uint *box) const; - //Construct cell basis based on new axis dimension + // Construct cell basis based on new axis dimension void CalcCellDimensions(const uint b); - //Vector btwn two points, accounting for PBC, on an individual axis - virtual XYZ MinImage(XYZ rawVecRef, const uint b) const; + // Vector btwn two points, accounting for PBC, on an individual axis + XYZ MinImage(XYZ rawVecRef, const uint b) const override; + + // Apply PBC, on X axis + XYZ MinImage_X(XYZ rawVec, const uint b) const override; + // Apply PBC, on Y axis + XYZ MinImage_Y(XYZ rawVec, const uint b) const override; + // Apply PBC, on Z axis + XYZ MinImage_Z(XYZ rawVec, const uint b) const override; - //Apply PBC, on X axis - virtual XYZ MinImage_X(XYZ rawVec, const uint b) const; - //Apply PBC, on Y axis - virtual XYZ MinImage_Y(XYZ rawVec, const uint b) const; - //Apply PBC, on Z axis - virtual XYZ MinImage_Z(XYZ rawVec, const uint b) const; - - //wrap one coordinate - virtual void WrapPBC(double &x, double &y, double &z, const uint b) const; + // Wrap one coordinate + void WrapPBC(double &x, double &y, double &z, const uint b) const override; - //wrap one coordinate and check for PBC - virtual void WrapPBC(double &x, double &y, double &z, const uint b, - const bool &pbcX, const bool &pbcY, const bool &pbcZ) const; + // Wrap one coordinate and check for PBC + void WrapPBC(double &x, double &y, double &z, const uint b, const bool &pbcX, + const bool &pbcY, const bool &pbcZ) const override; - //Unwrap one coordinate - virtual void UnwrapPBC(double & x, double & y, double & z, - const uint b, XYZ const& ref) const; + // Unwrap one coordinate + void UnwrapPBC(double &x, double &y, double &z, const uint b, + XYZ const &ref) const override; - //Transform A to unslant coordinate - XYZ TransformUnSlant(const XYZ &A, const uint b) const; + // Transform A to unslant coordinate + XYZ TransformUnSlant(const XYZ &A, const uint b) const override; - //Transform A to slant coordinate - XYZ TransformSlant(const XYZ &A, const uint b) const; + // Transform A to slant coordinate + XYZ TransformSlant(const XYZ &A, const uint b) const override; -//private: - XYZArray cellBasis_Inv[BOX_TOTAL]; //inverse cell matrix for each box - XYZArray cellLength; //Length of a, b, c for each box + // private: + XYZArray cellBasis_Inv[BOX_TOTAL]; // inverse cell matrix for each box + XYZArray cellLength; // Length of a, b, c for each box }; -//Calculate transform +// Calculate inverse transform inline XYZ BoxDimensionsNonOrth::TransformUnSlant(const XYZ &A, - const uint b) const -{ + const uint b) const { XYZ temp; temp.x = A.x * cellBasis_Inv[b].Get(0).x + A.y * cellBasis_Inv[b].Get(1).x + @@ -97,9 +94,9 @@ inline XYZ BoxDimensionsNonOrth::TransformUnSlant(const XYZ &A, return temp; } -//Calculate transform -inline XYZ BoxDimensionsNonOrth::TransformSlant(const XYZ &A, const uint b) const -{ +// Calculate transform +inline XYZ BoxDimensionsNonOrth::TransformSlant(const XYZ &A, + const uint b) const { XYZ temp; temp.x = A.x * cellBasis[b].Get(0).x + A.y * cellBasis[b].Get(1).x + diff --git a/src/CBMC.cpp b/src/CBMC.cpp index ea0b577aa..dd5eed706 100644 --- a/src/CBMC.cpp +++ b/src/CBMC.cpp @@ -1,25 +1,22 @@ -/******************************************************************************* -GPU OPTIMIZED MONTE CARLO (GOMC) 2.70 -Copyright (C) 2018 GOMC Group -A copy of the GNU General Public License can be found in the COPYRIGHT.txt -along with this program, also can be found at . -********************************************************************************/ +/****************************************************************************** +GPU OPTIMIZED MONTE CARLO (GOMC) Copyright (C) GOMC Group +A copy of the MIT License can be found in License.txt with this program or at +. +******************************************************************************/ #include "CBMC.h" -#include "MoleculeKind.h" -#include "MolSetup.h" -#include "DCLinear.h" -#include "DCGraph.h" -#include "DCCyclic.h" -#include +#include -namespace cbmc -{ +#include "DCCyclic.h" +#include "DCGraph.h" +#include "DCLinear.h" +#include "MolSetup.h" +#include "MoleculeKind.h" -CBMC* MakeCBMC(System& sys, const Forcefield& ff, - const MoleculeKind& kind, const Setup& set) -{ +namespace cbmc { +CBMC *MakeCBMC(System &sys, const Forcefield &ff, const MoleculeKind &kind, + const Setup &set) { std::vector bondCount(kind.NumAtoms(), 0); for (uint i = 0; i < kind.bondList.count; ++i) { bondCount[kind.bondList.part1[i]]++; @@ -28,14 +25,14 @@ CBMC* MakeCBMC(System& sys, const Forcefield& ff, bool cyclic = (kind.NumBonds() > kind.NumAtoms() - 1) ? true : false; - if(cyclic) { + if (cyclic) { return new DCCyclic(sys, ff, kind, set); } else if (kind.NumAtoms() > 2) { - //Any molecule woth 3 atoms and more will be built in DCGraph + // Any molecule woth 3 atoms and more will be built in DCGraph return new DCGraph(sys, ff, kind, set); } else { return new DCLinear(sys, ff, kind, set); } } -} +} // namespace cbmc diff --git a/src/CBMC.h b/src/CBMC.h index 3a2660cdf..8275c3096 100644 --- a/src/CBMC.h +++ b/src/CBMC.h @@ -1,17 +1,16 @@ -/******************************************************************************* -GPU OPTIMIZED MONTE CARLO (GOMC) 2.70 -Copyright (C) 2018 GOMC Group -A copy of the GNU General Public License can be found in the COPYRIGHT.txt -along with this program, also can be found at . -********************************************************************************/ +/****************************************************************************** +GPU OPTIMIZED MONTE CARLO (GOMC) Copyright (C) GOMC Group +A copy of the MIT License can be found in License.txt with this program or at +. +******************************************************************************/ #ifndef CBMC_H #define CBMC_H /* CBMC.h -* Base Class for CBMC algorithms -* Also includes Factory Functions for same -* -*/ + * Base Class for CBMC algorithms + * Also includes Factory Functions for same + * + */ #include "BasicTypes.h" #include "Forcefield.h" @@ -22,48 +21,47 @@ class MoleculeKind; class Setup; class System; -namespace cbmc -{ +namespace cbmc { class TrialMol; -class CBMC -{ +class CBMC { public: - //Builds a new molecule using a CBMC algorithm, oldMol and newMol - //will be modified to contain the energies of the old and new sites - virtual void Build(TrialMol& oldMol, TrialMol& newMol, uint molIndex) = 0; + // Builds a new molecule using a CBMC algorithm, oldMol and newMol + // will be modified to contain the energies of the old and new sites + virtual void Build(TrialMol &oldMol, TrialMol &newMol, uint molIndex) = 0; - //Regrowing the molecule using a CBMC algorithm, oldMol and newMol - virtual void Regrowth(TrialMol& oldMol, TrialMol& newMol, uint molIndex) = 0; + // Regrowing the molecule using a CBMC algorithm, oldMol and newMol + virtual void Regrowth(TrialMol &oldMol, TrialMol &newMol, uint molIndex) = 0; - //Rotate the atoms between two nodes arounde the vector that connects two - //nodes using crank shaft algorithm, oldMol and newMol - virtual void CrankShaft(TrialMol& oldMol, TrialMol& newMol, uint molIndex) = 0; + // Rotate the atoms between two nodes arounde the vector that connects two + // nodes using crank shaft algorithm, oldMol and newMol + virtual void CrankShaft(TrialMol &oldMol, TrialMol &newMol, + uint molIndex) = 0; - //Rigid insertion of molecule and perform position and rotational trial - virtual void BuildIDNew(TrialMol& newMol, uint molIndex) = 0; - virtual void BuildIDOld(TrialMol& oldMol, uint molIndex) = 0; + // Rigid insertion of molecule and perform position and rotational trial + virtual void BuildIDNew(TrialMol &newMol, uint molIndex) = 0; + virtual void BuildIDOld(TrialMol &oldMol, uint molIndex) = 0; - //Build the molecule using CD-CBMC - virtual void BuildNew(TrialMol& newMol, uint molIndex) = 0; - virtual void BuildOld(TrialMol& oldMol, uint molIndex) = 0; + // Build the molecule using CD-CBMC + virtual void BuildNew(TrialMol &newMol, uint molIndex) = 0; + virtual void BuildOld(TrialMol &oldMol, uint molIndex) = 0; - //Grow the molecule from predefined atom (node) - virtual void BuildGrowNew(TrialMol& newMol, uint molIndex) = 0; - virtual void BuildGrowOld(TrialMol& oldMol, uint molIndex) = 0; + // Grow the molecule from predefined atom (node) + virtual void BuildGrowNew(TrialMol &newMol, uint molIndex) = 0; + virtual void BuildGrowOld(TrialMol &oldMol, uint molIndex) = 0; // grow the molecule with starting seed within subVolume - virtual void BuildGrowInCav(TrialMol& oldMol, TrialMol& newMol, uint molIndex) = 0; + virtual void BuildGrowInCav(TrialMol &oldMol, TrialMol &newMol, + uint molIndex) = 0; virtual ~CBMC() {} }; -//Max allowed bonds to any atom +// Max allowed bonds to any atom static const uint MAX_BONDS = 6; -//Factory function, determines, prepares and returns appropriate CBMC -CBMC* MakeCBMC(System& sys, const Forcefield& ff, - const MoleculeKind& kind, const Setup& set); -} +// Factory function, determines, prepares and returns appropriate CBMC +CBMC *MakeCBMC(System &sys, const Forcefield &ff, const MoleculeKind &kind, + const Setup &set); +} // namespace cbmc - -#endif +#endif /*CBMC_H*/ diff --git a/src/COM.h b/src/COM.h index 5cd7948a1..baa76cb45 100644 --- a/src/COM.h +++ b/src/COM.h @@ -1,52 +1,45 @@ -/******************************************************************************* -GPU OPTIMIZED MONTE CARLO (GOMC) 2.70 -Copyright (C) 2018 GOMC Group -A copy of the GNU General Public License can be found in the COPYRIGHT.txt -along with this program, also can be found at . -********************************************************************************/ +/****************************************************************************** +GPU OPTIMIZED MONTE CARLO (GOMC) Copyright (C) GOMC Group +A copy of the MIT License can be found in License.txt with this program or at +. +******************************************************************************/ #ifndef COM_H #define COM_H #include "BasicTypes.h" -#include "Molecules.h" //For start #include "BoxDimensions.h" //For pbc wrapping #include "BoxDimensionsNonOrth.h" -#include "XYZArray.h" //Parent class #include "MoleculeLookup.h" //For box iterators used in initial assignment +#include "Molecules.h" //For start +#include "XYZArray.h" //Parent class -//COM array -class COM : public XYZArray -{ +// COM array +class COM : public XYZArray { public: - - //void operator=(const COM& b) - COM& operator=(const COM& b) - { + // void operator=(const COM& b) + COM &operator=(const COM &b) { this->XYZArray::operator=(b); return *this; } - //Declare a set of coordinates with no data (but must have proper frame - //of reference). - COM(BoxDimensions & box, XYZArray & coordinates, MoleculeLookup & molLook, - Molecules const& mol) : - boxDimRef(box), coordRef(coordinates), molLookRef(molLook), molRef(mol) - { - } - - //Init from the coordinates grabbed from pdb file read. + // Declare a set of coordinates with no data (but must have proper frame + // of reference). + COM(BoxDimensions &box, XYZArray &coordinates, MoleculeLookup &molLook, + Molecules const &mol) + : boxDimRef(box), coordRef(coordinates), molLookRef(molLook), + molRef(mol) {} + + // Init from the coordinates grabbed from pdb file read. void CalcCOM(); void SetNew(const uint m, const uint b); private: - - BoxDimensions & boxDimRef; - XYZArray & coordRef; - MoleculeLookup & molLookRef; - Molecules const& molRef; + BoxDimensions &boxDimRef; + XYZArray &coordRef; + MoleculeLookup &molLookRef; + Molecules const &molRef; }; -inline void COM::CalcCOM() -{ +inline void COM::CalcCOM() { MoleculeLookup::box_iterator current, end; uint pStart = 0, pStop = 0, pLen = 0; XYZArray::Init(molRef.count); @@ -55,8 +48,7 @@ inline void COM::CalcCOM() end = molLookRef.BoxEnd(b); while (current != end) { molRef.GetRange(pStart, pStop, pLen, *current); - boxDimRef.UnwrapPBC(coordRef, pStart, pStop, - b, coordRef.Get(pStart)); + boxDimRef.UnwrapPBC(coordRef, pStart, pStop, b, coordRef.Get(pStart)); Set(*current, 0, 0, 0); for (uint p = pStart; p < pStop; p++) Add(coordRef, *current, p); @@ -68,15 +60,15 @@ inline void COM::CalcCOM() } } -inline void COM::SetNew(const uint moleculeIndex, const uint box) -{ +inline void COM::SetNew(const uint moleculeIndex, const uint box) { uint atomStart = 0, atomStop = 0, atomLen = 0; // get the range of atoms for molecueIndex molRef.GetRange(atomStart, atomStop, atomLen, moleculeIndex); // unwrap molecule - boxDimRef.UnwrapPBC(coordRef, atomStart, atomStop, box, coordRef.Get(atomStart)); + boxDimRef.UnwrapPBC(coordRef, atomStart, atomStop, box, + coordRef.Get(atomStart)); // set COM of moleculeIndex to all 0.0 Set(moleculeIndex, 0.0, 0.0, 0.0); diff --git a/src/CPUSide.cpp b/src/CPUSide.cpp index 971a50f1d..47047b162 100644 --- a/src/CPUSide.cpp +++ b/src/CPUSide.cpp @@ -1,41 +1,37 @@ -/******************************************************************************* -GPU OPTIMIZED MONTE CARLO (GOMC) 2.70 -Copyright (C) 2018 GOMC Group -A copy of the GNU General Public License can be found in the COPYRIGHT.txt -along with this program, also can be found at . -********************************************************************************/ -#include "System.h" -#include "StaticVals.h" +/****************************************************************************** +GPU OPTIMIZED MONTE CARLO (GOMC) Copyright (C) GOMC Group +A copy of the MIT License can be found in License.txt with this program or at +. +******************************************************************************/ #include "CPUSide.h" //Spec declaration -#include "GOMCEventsProfile.h" +#include "GOMCEventsProfile.h" +#include "StaticVals.h" +#include "System.h" -CPUSide::CPUSide(System & sys, StaticVals & statV, Setup & set) : - varRef(sys, statV, set.mol.molVars.moleculeKindNames), pdb(sys, statV), - psf(statV.mol, sys, set), - xstBinary(sys, statV), - console(varRef), block(varRef), - hist(varRef), checkpoint(sys, statV) +CPUSide::CPUSide(System &sys, StaticVals &statV, Setup &set) + : varRef(sys, statV, set.mol.molVars.moleculeKindNames), pdb(sys, statV), + psf(statV.mol, sys, set), xstBinary(sys, statV), console(varRef), + block(varRef), hist(varRef), checkpoint(sys, statV, set) #if ENSEMBLE == GCMC - , sample_N_E(varRef) + , + sample_N_E(varRef) #endif #if ENSEMBLE == NVT || ENSEMBLE == NPT - , freeEnergy(varRef, sys) + , + freeEnergy(varRef, sys) #endif -{} - -void CPUSide::Init( PDBSetup const& pdbSet, - config_setup::Input const& in, - config_setup::Output const& out, - config_setup::SystemVals const& sys, - const ulong tillEquil, - const ulong totSteps, - ulong startStep) { +} + +void CPUSide::Init(PDBSetup const &pdbSet, config_setup::Input const &in, + config_setup::Output const &out, + config_setup::SystemVals const &sys, const ulong tillEquil, + const ulong totSteps, ulong startStep) { equilSteps = tillEquil; - //Initialize arrays in object that collects references and calc'ed vals. + // Initialize arrays in object that collects references and calc'ed vals. varRef.Init(); - //Initialize output components. + // Initialize output components. timer.Init(out.console.frequency, totSteps, startStep); outObj.push_back(&console); outObj.push_back(&pdb); @@ -53,18 +49,17 @@ void CPUSide::Init( PDBSetup const& pdbSet, #if ENSEMBLE == NVT || ENSEMBLE == NPT outObj.push_back(&freeEnergy); #endif - //Calculate pressure, heat of vap. (if applicable), etc. + // Calculate pressure, heat of vap. (if applicable), etc. varRef.CalcAndConvert(0); for (uint o = 0; o < outObj.size(); o++) outObj[o]->Init(pdbSet.atoms, in, out, sys, startStep, tillEquil, totSteps); } -void CPUSide::Output(const ulong step) -{ +void CPUSide::Output(const ulong step) { GOMC_EVENT_START(1, GomcProfileEvent::FILE_IO_OUTPUT); - //Calculate pressure, heat of vap. (if applicable), etc. + // Calculate pressure, heat of vap. (if applicable), etc. varRef.CalcAndConvert(step); - //Do standard output events. + // Do standard output events. for (uint o = 0; o < outObj.size(); o++) outObj[o]->Output(step); timer.CheckTime(step); diff --git a/src/CPUSide.h b/src/CPUSide.h index 7a2e050cf..9c3edd632 100644 --- a/src/CPUSide.h +++ b/src/CPUSide.h @@ -1,44 +1,41 @@ -/******************************************************************************* -GPU OPTIMIZED MONTE CARLO (GOMC) 2.70 -Copyright (C) 2018 GOMC Group -A copy of the GNU General Public License can be found in the COPYRIGHT.txt -along with this program, also can be found at . -********************************************************************************/ +/****************************************************************************** +GPU OPTIMIZED MONTE CARLO (GOMC) Copyright (C) GOMC Group +A copy of the MIT License can be found in License.txt with this program or at +. +******************************************************************************/ #ifndef CPU_SIDE_H #define CPU_SIDE_H -//Member vars +// Member vars +#include + +#include "BlockOutput.h" +#include "CheckpointOutput.h" #include "Clock.h" +#include "ConfigSetup.h" #include "ConsoleOutput.h" -#include "PDBOutput.h" +#include "EnPartCntSampleOutput.h" #include "ExtendedSystemOutput.h" -#include "BlockOutput.h" +#include "FreeEnergyOutput.h" #include "HistOutput.h" -#include "ConfigSetup.h" #include "OutputVars.h" -#include "CheckpointOutput.h" -#include "EnPartCntSampleOutput.h" -#include "FreeEnergyOutput.h" +#include "PDBOutput.h" #include "PSFOutput.h" -#include - class System; class StaticVals; class OutputableBase; struct CPUSide { - CPUSide(System & sys, StaticVals & statV, Setup & set); - void Init(PDBSetup const& pdbSet, - config_setup::Input const& in, - config_setup::Output const& out, - config_setup::SystemVals const& sys, - const ulong tillEquil, - const ulong totSteps, - ulong startStep); + CPUSide(System &sys, StaticVals &statV, Setup &set); + void Init(PDBSetup const &pdbSet, config_setup::Input const &in, + config_setup::Output const &out, + config_setup::SystemVals const &sys, const ulong tillEquil, + const ulong totSteps, ulong startStep); void Output(const ulong step); ulong equilSteps; + private: Clock timer; std::vector outObj; diff --git a/src/CalculateEnergy.cpp b/src/CalculateEnergy.cpp index 5f326291f..d10a288af 100644 --- a/src/CalculateEnergy.cpp +++ b/src/CalculateEnergy.cpp @@ -1,28 +1,29 @@ -/******************************************************************************* -GPU OPTIMIZED MONTE CARLO (GOMC) 2.70 -Copyright (C) 2018 GOMC Group -A copy of the GNU General Public License can be found in the COPYRIGHT.txt -along with this program, also can be found at . -********************************************************************************/ -#include "CalculateEnergy.h" //header for this -#include "EwaldCached.h" //for ewald calculation -#include "Ewald.h" //for ewald calculation -#include "NoEwald.h" //for ewald calculation -#include "EnergyTypes.h" //Energy structs -#include "EnsemblePreprocessor.h" //Flags -#include "BasicTypes.h" //uint -#include "System.h" //For init -#include "StaticVals.h" //For init -#include "Forcefield.h" // -#include "MoleculeLookup.h" -#include "MoleculeKind.h" -#include "Coordinates.h" +/****************************************************************************** +GPU OPTIMIZED MONTE CARLO (GOMC) Copyright (C) GOMC Group +A copy of the MIT License can be found in License.txt with this program or at +. +******************************************************************************/ +#include "CalculateEnergy.h" //header for this + +#include + +#include "BasicTypes.h" //uint #include "BoxDimensions.h" #include "BoxDimensionsNonOrth.h" -#include "TrialMol.h" +#include "Coordinates.h" +#include "EnergyTypes.h" //Energy structs +#include "EnsemblePreprocessor.h" //Flags +#include "Ewald.h" //for ewald calculation +#include "EwaldCached.h" //for ewald calculation +#include "Forcefield.h" // #include "GeomLib.h" +#include "MoleculeKind.h" +#include "MoleculeLookup.h" +#include "NoEwald.h" //for ewald calculation #include "NumLib.h" -#include +#include "StaticVals.h" //For init +#include "System.h" //For init +#include "TrialMol.h" #ifdef GOMC_CUDA #include "CalculateEnergyCUDAKernel.cuh" #include "CalculateForceCUDAKernel.cuh" @@ -43,35 +44,30 @@ along with this program, also can be found at . using namespace geom; -CalculateEnergy::CalculateEnergy(StaticVals & stat, System & sys) : - forcefield(stat.forcefield), mols(stat.mol), currentCoords(sys.coordinates), - currentCOM(sys.com), - lambdaRef(sys.lambdaRef), - atomForceRef(sys.atomForceRef), - molForceRef(sys.molForceRef), +CalculateEnergy::CalculateEnergy(StaticVals &stat, System &sys) + : forcefield(stat.forcefield), mols(stat.mol), + currentCoords(sys.coordinates), currentCOM(sys.com), + lambdaRef(sys.lambdaRef), atomForceRef(sys.atomForceRef), + molForceRef(sys.molForceRef), #ifdef VARIABLE_PARTICLE_NUMBER - molLookup(sys.molLookup), + molLookup(sys.molLookup), #else - molLookup(stat.molLookup), + molLookup(stat.molLookup), #endif - currentAxes(sys.boxDimRef), - cellList(sys.cellList) -{ + currentAxes(sys.boxDimRef), cellList(sys.cellList) { } - -void CalculateEnergy::Init(System & sys) -{ +void CalculateEnergy::Init(System &sys) { uint maxAtomInMol = 0; calcEwald = sys.GetEwald(); electrostatic = forcefield.electrostatic; ewald = forcefield.ewald; multiParticleEnabled = sys.statV.multiParticleEnabled; - for(uint m = 0; m < mols.count; ++m) { - const MoleculeKind& molKind = mols.GetKind(m); - if(molKind.NumAtoms() > maxAtomInMol) + for (uint m = 0; m < mols.count; ++m) { + const MoleculeKind &molKind = mols.GetKind(m); + if (molKind.NumAtoms() > maxAtomInMol) maxAtomInMol = molKind.NumAtoms(); - for(uint a = 0; a < molKind.NumAtoms(); ++a) { + for (uint a = 0; a < molKind.NumAtoms(); ++a) { particleKind.push_back(molKind.AtomKind(a)); particleMol.push_back(m); particleCharge.push_back(molKind.AtomCharge(a)); @@ -84,13 +80,12 @@ void CalculateEnergy::Init(System & sys) #endif } -SystemPotential CalculateEnergy::SystemTotal() -{ +SystemPotential CalculateEnergy::SystemTotal() { GOMC_EVENT_START(1, GomcProfileEvent::EN_SYSTEM_TOTAL); SystemPotential pot = - SystemInter(SystemPotential(), currentCoords, currentAxes); + SystemInter(SystemPotential(), currentCoords, currentAxes); - //system intra + // system intra for (uint b = 0; b < BOX_TOTAL; ++b) { GOMC_EVENT_START(1, GomcProfileEvent::EN_BOX_INTRA); double bondEnergy[2] = {0}; @@ -105,52 +100,50 @@ SystemPotential CalculateEnergy::SystemTotal() } #ifdef _OPENMP - #pragma omp parallel for default(none) private(bondEnergy) shared(b, molID) \ - reduction(+:bondEn, nonbondEn, correction) +#pragma omp parallel for default(none) private(bondEnergy) shared(b, molID) \ + reduction(+ : bondEn, nonbondEn, correction) #endif - for (int i = 0; i < (int) molID.size(); i++) { - //calculate nonbonded energy + for (int i = 0; i < (int)molID.size(); i++) { + // calculate nonbonded energy MoleculeIntra(molID[i], b, bondEnergy); bondEn += bondEnergy[0]; nonbondEn += bondEnergy[1]; - //calculate correction term of electrostatic interaction + // calculate correction term of electrostatic interaction correction += calcEwald->MolCorrection(molID[i], b); } pot.boxEnergy[b].intraBond = bondEn; pot.boxEnergy[b].intraNonbond = nonbondEn; - //calculate self term of electrostatic interaction + // calculate self term of electrostatic interaction pot.boxEnergy[b].self = calcEwald->BoxSelf(b); pot.boxEnergy[b].correction = correction; GOMC_EVENT_STOP(1, GomcProfileEvent::EN_BOX_INTRA); - //Calculate Virial + // Calculate Virial pot.boxVirial[b] = VirialCalc(b); } pot.Total(); - if(pot.totalEnergy.total > 1.0e12) { + if (pot.totalEnergy.total > 1.0e12) { std::cout << "\nWarning: Large energy detected due to the overlap in " - "initial configuration.\n" - " The total energy will be recalculated at EqStep to " - "ensure the accuracy \n" - " of the computed running energies.\n"; + "initial configuration.\n" + " The total energy will be recalculated at EqStep to " + "ensure the accuracy \n" + " of the computed running energies.\n"; } GOMC_EVENT_STOP(1, GomcProfileEvent::EN_SYSTEM_TOTAL); return pot; } - SystemPotential CalculateEnergy::SystemInter(SystemPotential potential, - XYZArray const& coords, - BoxDimensions const& boxAxes) -{ + XYZArray const &coords, + BoxDimensions const &boxAxes) { for (uint b = 0; b < BOXES_WITH_U_NB; ++b) { - //calculate LJ interaction and real term of electrostatic interaction + // calculate LJ interaction and real term of electrostatic interaction potential = BoxInter(potential, coords, boxAxes, b); - //calculate reciprocal term of electrostatic interaction + // calculate reciprocal term of electrostatic interaction potential.boxEnergy[b].recip = calcEwald->BoxReciprocal(b, false); } @@ -159,16 +152,14 @@ SystemPotential CalculateEnergy::SystemInter(SystemPotential potential, return potential; } - // Calculate the inter energy for Box. Fractional molecule are not allowed in // this function. Need to implement the GPU function SystemPotential CalculateEnergy::BoxInter(SystemPotential potential, - XYZArray const& coords, - BoxDimensions const& boxAxes, - const uint box) -{ - //Handles reservoir box case, returning zeroed structure if - //interactions are off. + XYZArray const &coords, + BoxDimensions const &boxAxes, + const uint box) { + // Handles reservoir box case, returning zeroed structure if + // interactions are off. if (box >= BOXES_WITH_U_NB) return potential; @@ -176,80 +167,82 @@ SystemPotential CalculateEnergy::BoxInter(SystemPotential potential, double tempREn = 0.0, tempLJEn = 0.0; std::vector cellVector, cellStartIndex, mapParticleToCell; - std::vector< std::vector > neighborList; - cellList.GetCellListNeighbor(box, currentCoords.Count(), - cellVector, cellStartIndex, mapParticleToCell); + std::vector> neighborList; + cellList.GetCellListNeighbor(box, currentCoords.Count(), cellVector, + cellStartIndex, mapParticleToCell); neighborList = cellList.GetNeighborList(box); #ifdef GOMC_CUDA - //update unitcell in GPU + // update unitcell in GPU UpdateCellBasisCUDA(forcefield.particles->getCUDAVars(), box, boxAxes.cellBasis[box].x, boxAxes.cellBasis[box].y, boxAxes.cellBasis[box].z); - if(!boxAxes.orthogonal[box]) { - //In this case, boxAxes is really an object of type BoxDimensionsNonOrth, + if (!boxAxes.orthogonal[box]) { + // In this case, boxAxes is really an object of type BoxDimensionsNonOrth, // so cast and copy the additional data to the GPU - const BoxDimensionsNonOrth *NonOrthAxes = static_cast(&boxAxes); + const BoxDimensionsNonOrth *NonOrthAxes = + static_cast(&boxAxes); UpdateInvCellBasisCUDA(forcefield.particles->getCUDAVars(), box, NonOrthAxes->cellBasis_Inv[box].x, NonOrthAxes->cellBasis_Inv[box].y, NonOrthAxes->cellBasis_Inv[box].z); } - CallBoxInterGPU(forcefield.particles->getCUDAVars(), cellVector, cellStartIndex, - neighborList, coords, boxAxes, electrostatic, particleCharge, - particleKind, particleMol, tempREn, tempLJEn, forcefield.sc_coul, - forcefield.sc_sigma_6, forcefield.sc_alpha, num::qqFact, - forcefield.sc_power, box); + CallBoxInterGPU(forcefield.particles->getCUDAVars(), cellVector, + cellStartIndex, neighborList, coords, boxAxes, electrostatic, + particleCharge, particleKind, particleMol, tempREn, tempLJEn, + forcefield.sc_coul, forcefield.sc_sigma_6, + forcefield.sc_alpha, forcefield.sc_power, box); #else -#ifdef _OPENMP -#if GCC_VERSION >= 90000 - #pragma omp parallel for default(none) shared(boxAxes, cellStartIndex, \ - cellVector, coords, mapParticleToCell, box, neighborList) \ -reduction(+:tempREn, tempLJEn) -#else - #pragma omp parallel for default(none) shared(boxAxes, cellStartIndex, \ - cellVector, coords, mapParticleToCell, neighborList) \ -reduction(+:tempREn, tempLJEn) -#endif +#if defined _OPENMP && _OPENMP >= 201511 // check if OpenMP version is 4.5 +#pragma omp parallel for default(none) \ + shared(boxAxes, cellStartIndex, cellVector, coords, mapParticleToCell, \ + neighborList) reduction(+ : tempREn, tempLJEn) \ + firstprivate(box, num::qqFact) #endif // loop over all particles - for(int currParticleIdx = 0; currParticleIdx < (int) cellVector.size(); currParticleIdx++) { + for (int currParticleIdx = 0; currParticleIdx < (int)cellVector.size(); + currParticleIdx++) { int currParticle = cellVector[currParticleIdx]; // find the which cell currParticle belong to int currCell = mapParticleToCell[currParticle]; // loop over currCell neighboring cells - for(int nCellIndex = 0; nCellIndex < NUMBER_OF_NEIGHBOR_CELL; nCellIndex++) { + for (int nCellIndex = 0; nCellIndex < NUMBER_OF_NEIGHBOR_CELL; + nCellIndex++) { // find the index of neighboring cell int neighborCell = neighborList[currCell][nCellIndex]; // find the ending index in neighboring cell int endIndex = cellStartIndex[neighborCell + 1]; // loop over particle inside neighboring cell - for(int nParticleIndex = cellStartIndex[neighborCell]; - nParticleIndex < endIndex; nParticleIndex++) { + for (int nParticleIndex = cellStartIndex[neighborCell]; + nParticleIndex < endIndex; nParticleIndex++) { int nParticle = cellVector[nParticleIndex]; // avoid same particles and duplicate work - if(currParticle < nParticle && particleMol[currParticle] != particleMol[nParticle]) { + if (currParticle < nParticle && + particleMol[currParticle] != particleMol[nParticle]) { double distSq; XYZ virComponents; - if(boxAxes.InRcut(distSq, virComponents, coords, currParticle, nParticle, box)) { - double lambdaVDW = GetLambdaVDW(particleMol[currParticle], particleMol[nParticle], box); + if (boxAxes.InRcut(distSq, virComponents, coords, currParticle, + nParticle, box)) { + double lambdaVDW = GetLambdaVDW(particleMol[currParticle], + particleMol[nParticle], box); if (electrostatic) { - double lambdaCoulomb = GetLambdaCoulomb(particleMol[currParticle], - particleMol[nParticle], box); + double lambdaCoulomb = GetLambdaCoulomb( + particleMol[currParticle], particleMol[nParticle], box); double qi_qj_fact = particleCharge[currParticle] * particleCharge[nParticle] * num::qqFact; if (qi_qj_fact != 0.0) { - tempREn += forcefield.particles->CalcCoulomb(distSq, - particleKind[currParticle], particleKind[nParticle], - qi_qj_fact, lambdaCoulomb, box); + tempREn += forcefield.particles->CalcCoulomb( + distSq, particleKind[currParticle], particleKind[nParticle], + qi_qj_fact, lambdaCoulomb, box); } } - tempLJEn += forcefield.particles->CalcEn(distSq, - particleKind[currParticle], particleKind[nParticle], lambdaVDW); + tempLJEn += forcefield.particles->CalcEn( + distSq, particleKind[currParticle], particleKind[nParticle], + lambdaVDW); } } } @@ -272,18 +265,15 @@ reduction(+:tempREn, tempLJEn) return potential; } -SystemPotential CalculateEnergy::BoxForce(SystemPotential potential, - XYZArray const& coords, - XYZArray& atomForce, - XYZArray& molForce, - BoxDimensions const& boxAxes, - const uint box) -{ - //Handles reservoir box case, returning zeroed structure if - //interactions are off. +SystemPotential +CalculateEnergy::BoxForce(SystemPotential potential, XYZArray const &coords, + XYZArray &atomForce, XYZArray &molForce, + BoxDimensions const &boxAxes, const uint box) { + // Handles reservoir box case, returning zeroed structure if + // interactions are off. if (box >= BOXES_WITH_U_NB) return potential; - + GOMC_EVENT_START(1, GomcProfileEvent::EN_BOX_FORCE); double tempREn = 0.0, tempLJEn = 0.0; @@ -301,20 +291,22 @@ SystemPotential CalculateEnergy::BoxForce(SystemPotential potential, ResetForce(atomForce, molForce, box); std::vector cellVector, cellStartIndex, mapParticleToCell; - std::vector > neighborList; - cellList.GetCellListNeighbor(box, coords.Count(), cellVector, cellStartIndex, mapParticleToCell); + std::vector> neighborList; + cellList.GetCellListNeighbor(box, coords.Count(), cellVector, cellStartIndex, + mapParticleToCell); neighborList = cellList.GetNeighborList(box); #ifdef GOMC_CUDA - //update unitcell in GPU + // update unitcell in GPU UpdateCellBasisCUDA(forcefield.particles->getCUDAVars(), box, boxAxes.cellBasis[box].x, boxAxes.cellBasis[box].y, boxAxes.cellBasis[box].z); - if(!boxAxes.orthogonal[box]) { + if (!boxAxes.orthogonal[box]) { // In this case, boxAxes is really an object of type BoxDimensionsNonOrth, // so cast and copy the additional data to the GPU - const BoxDimensionsNonOrth *NonOrthAxes = static_cast(&boxAxes); + const BoxDimensionsNonOrth *NonOrthAxes = + static_cast(&boxAxes); UpdateInvCellBasisCUDA(forcefield.particles->getCUDAVars(), box, NonOrthAxes->cellBasis_Inv[box].x, NonOrthAxes->cellBasis_Inv[box].y, @@ -322,62 +314,69 @@ SystemPotential CalculateEnergy::BoxForce(SystemPotential potential, } CallBoxForceGPU(forcefield.particles->getCUDAVars(), cellVector, - cellStartIndex, neighborList, mapParticleToCell, - coords, boxAxes, electrostatic, particleCharge, - particleKind, particleMol, tempREn, tempLJEn, - aForcex, aForcey, aForcez, mForcex, mForcey, mForcez, - atomCount, molCount, forcefield.sc_coul, - forcefield.sc_sigma_6, forcefield.sc_alpha, num::qqFact, - forcefield.sc_power, box); + cellStartIndex, neighborList, mapParticleToCell, coords, + boxAxes, electrostatic, particleCharge, particleKind, + particleMol, tempREn, tempLJEn, aForcex, aForcey, aForcez, + mForcex, mForcey, mForcez, atomCount, molCount, + forcefield.sc_coul, forcefield.sc_sigma_6, + forcefield.sc_alpha, forcefield.sc_power, box); #else #if defined _OPENMP && _OPENMP >= 201511 // check if OpenMP version is 4.5 -#if GCC_VERSION >= 90000 - #pragma omp parallel for default(none) shared(boxAxes, cellStartIndex, \ - cellVector, coords, mapParticleToCell, box, neighborList) \ -reduction(+:tempREn, tempLJEn, aForcex[:atomCount], aForcey[:atomCount], \ - aForcez[:atomCount], mForcex[:molCount], mForcey[:molCount], mForcez[:molCount]) -#else - #pragma omp parallel for default(none) shared(boxAxes, cellStartIndex, \ - cellVector, coords, mapParticleToCell, neighborList) \ -reduction(+:tempREn, tempLJEn, aForcex[:atomCount], aForcey[:atomCount], \ - aForcez[:atomCount], mForcex[:molCount], mForcey[:molCount], mForcez[:molCount]) +#pragma omp parallel for default(none) \ + shared(boxAxes, cellStartIndex, cellVector, coords, mapParticleToCell, \ + neighborList) \ + firstprivate(box, atomCount, molCount, num::qqFact) \ + reduction(+ : tempREn, tempLJEn, aForcex[ : atomCount], \ + aForcey[ : atomCount], aForcez[ : atomCount], \ + mForcex[ : molCount], mForcey[ : molCount], \ + mForcez[ : molCount]) #endif -#endif - for(int currParticleIdx = 0; currParticleIdx < (int) cellVector.size(); currParticleIdx++) { + for (int currParticleIdx = 0; currParticleIdx < (int)cellVector.size(); + currParticleIdx++) { int currParticle = cellVector[currParticleIdx]; int currCell = mapParticleToCell[currParticle]; - for(int nCellIndex = 0; nCellIndex < NUMBER_OF_NEIGHBOR_CELL; nCellIndex++) { + for (int nCellIndex = 0; nCellIndex < NUMBER_OF_NEIGHBOR_CELL; + nCellIndex++) { int neighborCell = neighborList[currCell][nCellIndex]; int endIndex = cellStartIndex[neighborCell + 1]; - for(int nParticleIndex = cellStartIndex[neighborCell]; - nParticleIndex < endIndex; nParticleIndex++) { + for (int nParticleIndex = cellStartIndex[neighborCell]; + nParticleIndex < endIndex; nParticleIndex++) { int nParticle = cellVector[nParticleIndex]; - if(currParticle < nParticle && particleMol[currParticle] != particleMol[nParticle]) { + if (currParticle < nParticle && + particleMol[currParticle] != particleMol[nParticle]) { double distSq; XYZ virComponents, forceLJ, forceReal; - if(boxAxes.InRcut(distSq, virComponents, coords, currParticle, nParticle, box)) { - double lambdaVDW = GetLambdaVDW(particleMol[currParticle], particleMol[nParticle], box); + if (boxAxes.InRcut(distSq, virComponents, coords, currParticle, + nParticle, box)) { + double lambdaVDW = GetLambdaVDW(particleMol[currParticle], + particleMol[nParticle], box); if (electrostatic) { - double lambdaCoulomb = GetLambdaCoulomb(particleMol[currParticle], - particleMol[nParticle], box); - double qi_qj_fact = particleCharge[currParticle] * particleCharge[nParticle] * - num::qqFact; + double lambdaCoulomb = GetLambdaCoulomb( + particleMol[currParticle], particleMol[nParticle], box); + double qi_qj_fact = particleCharge[currParticle] * + particleCharge[nParticle] * num::qqFact; if (qi_qj_fact != 0.0) { - tempREn += forcefield.particles->CalcCoulomb(distSq, particleKind[currParticle], - particleKind[nParticle], qi_qj_fact, lambdaCoulomb, box); + tempREn += forcefield.particles->CalcCoulomb( + distSq, particleKind[currParticle], particleKind[nParticle], + qi_qj_fact, lambdaCoulomb, box); // Calculating the force - forceReal = virComponents * forcefield.particles->CalcCoulombVir(distSq, - particleKind[currParticle], particleKind[nParticle], qi_qj_fact, lambdaCoulomb, box); + forceReal = + virComponents * forcefield.particles->CalcCoulombVir( + distSq, particleKind[currParticle], + particleKind[nParticle], qi_qj_fact, + lambdaCoulomb, box); } } - tempLJEn += forcefield.particles->CalcEn(distSq, particleKind[currParticle], - particleKind[nParticle], lambdaVDW); - forceLJ = virComponents * forcefield.particles->CalcVir(distSq, particleKind[currParticle], - particleKind[nParticle], lambdaVDW); + tempLJEn += forcefield.particles->CalcEn( + distSq, particleKind[currParticle], particleKind[nParticle], + lambdaVDW); + forceLJ = virComponents * forcefield.particles->CalcVir( + distSq, particleKind[currParticle], + particleKind[nParticle], lambdaVDW); aForcex[currParticle] += forceLJ.x + forceReal.x; aForcey[currParticle] += forceLJ.y + forceReal.y; aForcez[currParticle] += forceLJ.z + forceReal.z; @@ -406,125 +405,124 @@ reduction(+:tempREn, tempLJEn, aForcex[:atomCount], aForcey[:atomCount], \ return potential; } - // NOTE: The calculation of W12, W13, and W23 is expensive and would not be // required for pressure and surface tension calculation. So, they have been // commented out. If you need to calculate them, uncomment them. -Virial CalculateEnergy::VirialCalc(const uint box) -{ - //store virial and energy of reference and modify the virial +Virial CalculateEnergy::VirialCalc(const uint box) { + // store virial and energy of reference and modify the virial Virial tempVir; // no need to calculate the virial for reservoir if (box >= BOXES_WITH_U_NB) return tempVir; - + GOMC_EVENT_START(1, GomcProfileEvent::EN_BOX_VIRIAL); - //tensors for VDW and real part of electrostatic + // tensors for VDW and real part of electrostatic double vT11 = 0.0, vT12 = 0.0, vT13 = 0.0; double vT22 = 0.0, vT23 = 0.0, vT33 = 0.0; double rT11 = 0.0, rT12 = 0.0, rT13 = 0.0; double rT22 = 0.0, rT23 = 0.0, rT33 = 0.0; std::vector cellVector, cellStartIndex, mapParticleToCell; - std::vector > neighborList; + std::vector> neighborList; cellList.GetCellListNeighbor(box, currentCoords.Count(), cellVector, cellStartIndex, mapParticleToCell); neighborList = cellList.GetNeighborList(box); #ifdef GOMC_CUDA - //update unitcell in GPU - UpdateCellBasisCUDA(forcefield.particles->getCUDAVars(), box, - currentAxes.cellBasis[box].x, - currentAxes.cellBasis[box].y, - currentAxes.cellBasis[box].z); - - if(!currentAxes.orthogonal[box]) { - //In this case, currentAxes is really an object of type BoxDimensionsNonOrth, + // update unitcell in GPU + UpdateCellBasisCUDA( + forcefield.particles->getCUDAVars(), box, currentAxes.cellBasis[box].x, + currentAxes.cellBasis[box].y, currentAxes.cellBasis[box].z); + + if (!currentAxes.orthogonal[box]) { + // In this case, currentAxes is really an object of type + // BoxDimensionsNonOrth, // so cast and copy the additional data to the GPU - const BoxDimensionsNonOrth *NonOrthAxes = static_cast(¤tAxes); + const BoxDimensionsNonOrth *NonOrthAxes = + static_cast(¤tAxes); UpdateInvCellBasisCUDA(forcefield.particles->getCUDAVars(), box, NonOrthAxes->cellBasis_Inv[box].x, NonOrthAxes->cellBasis_Inv[box].y, NonOrthAxes->cellBasis_Inv[box].z); } - CallBoxInterForceGPU(forcefield.particles->getCUDAVars(), - cellVector, cellStartIndex, neighborList, mapParticleToCell, - currentCoords, currentCOM, currentAxes, - electrostatic, particleCharge, particleKind, - particleMol, rT11, rT12, rT13, rT22, rT23, rT33, - vT11, vT12, vT13, vT22, vT23, vT33, - forcefield.sc_coul, - forcefield.sc_sigma_6, forcefield.sc_alpha, - forcefield.sc_power, box); -#else -#ifdef _OPENMP -#if GCC_VERSION >= 90000 - #pragma omp parallel for default(none) shared(cellStartIndex, cellVector, \ - mapParticleToCell, neighborList, box) \ -reduction(+:vT11, vT12, vT13, vT22, vT23, vT33, rT11, rT12, rT13, rT22, rT23, rT33) + CallBoxInterForceGPU(forcefield.particles->getCUDAVars(), cellVector, + cellStartIndex, neighborList, mapParticleToCell, + currentCoords, currentCOM, currentAxes, electrostatic, + particleCharge, particleKind, particleMol, rT11, rT12, + rT13, rT22, rT23, rT33, vT11, vT12, vT13, vT22, vT23, + vT33, forcefield.sc_coul, forcefield.sc_sigma_6, + forcefield.sc_alpha, forcefield.sc_power, box); #else - #pragma omp parallel for default(none) shared(cellStartIndex, cellVector, \ - mapParticleToCell, neighborList) \ -reduction(+:vT11, vT12, vT13, vT22, vT23, vT33, rT11, rT12, rT13, rT22, rT23, rT33) -#endif +#if defined _OPENMP && _OPENMP >= 201511 // check if OpenMP version is 4.5 +#pragma omp parallel for default(none) \ + shared(cellStartIndex, cellVector, mapParticleToCell, neighborList) \ + firstprivate(box) reduction(+ : vT11, vT12, vT13, vT22, vT23, vT33, rT11, \ + rT12, rT13, rT22, rT23, rT33) #endif - for(int currParticleIdx = 0; currParticleIdx < (int) cellVector.size(); currParticleIdx++) { + for (int currParticleIdx = 0; currParticleIdx < (int)cellVector.size(); + currParticleIdx++) { int currParticle = cellVector[currParticleIdx]; int currCell = mapParticleToCell[currParticle]; - for(int nCellIndex = 0; nCellIndex < NUMBER_OF_NEIGHBOR_CELL; nCellIndex++) { + for (int nCellIndex = 0; nCellIndex < NUMBER_OF_NEIGHBOR_CELL; + nCellIndex++) { int neighborCell = neighborList[currCell][nCellIndex]; int endIndex = cellStartIndex[neighborCell + 1]; - for(int nParticleIndex = cellStartIndex[neighborCell]; - nParticleIndex < endIndex; nParticleIndex++) { + for (int nParticleIndex = cellStartIndex[neighborCell]; + nParticleIndex < endIndex; nParticleIndex++) { int nParticle = cellVector[nParticleIndex]; // make sure the pairs are unique and they belong to different molecules - if(currParticle < nParticle && particleMol[currParticle] != particleMol[nParticle]) { + if (currParticle < nParticle && + particleMol[currParticle] != particleMol[nParticle]) { double distSq; XYZ virC; if (currentAxes.InRcut(distSq, virC, currentCoords, currParticle, nParticle, box)) { - - //calculate the distance between com of two molecules - XYZ comC = currentCOM.Difference(particleMol[currParticle], particleMol[nParticle]); - //calculate the minimum image between com of two molecules + // calculate the distance between com of two molecules + XYZ comC = currentCOM.Difference(particleMol[currParticle], + particleMol[nParticle]); + // calculate the minimum image between com of two molecules comC = currentAxes.MinImage(comC, box); - double lambdaVDW = GetLambdaVDW(particleMol[currParticle], particleMol[nParticle], box); + double lambdaVDW = GetLambdaVDW(particleMol[currParticle], + particleMol[nParticle], box); if (electrostatic) { - double lambdaCoulomb = GetLambdaCoulomb(particleMol[currParticle], - particleMol[nParticle], box); - double qi_qj = particleCharge[currParticle] * particleCharge[nParticle]; + double lambdaCoulomb = GetLambdaCoulomb( + particleMol[currParticle], particleMol[nParticle], box); + double qi_qj = + particleCharge[currParticle] * particleCharge[nParticle]; - //skip particle pairs with no charge + // skip particle pairs with no charge if (qi_qj != 0.0) { - double pRF = forcefield.particles->CalcCoulombVir(distSq, particleKind[currParticle], - particleKind[nParticle], qi_qj, lambdaCoulomb, box); - //calculate the top diagonal of pressure tensor + double pRF = forcefield.particles->CalcCoulombVir( + distSq, particleKind[currParticle], particleKind[nParticle], + qi_qj, lambdaCoulomb, box); + // calculate the top diagonal of pressure tensor rT11 += pRF * (virC.x * comC.x); - //rT12 += pRF * (0.5 * (virC.x * comC.y + virC.y * comC.x)); - //rT13 += pRF * (0.5 * (virC.x * comC.z + virC.z * comC.x)); + // rT12 += pRF * (0.5 * (virC.x * comC.y + virC.y * comC.x)); + // rT13 += pRF * (0.5 * (virC.x * comC.z + virC.z * comC.x)); rT22 += pRF * (virC.y * comC.y); - //rT23 += pRF * (0.5 * (virC.y * comC.z + virC.z * comC.y)); + // rT23 += pRF * (0.5 * (virC.y * comC.z + virC.z * comC.y)); rT33 += pRF * (virC.z * comC.z); } } - double pVF = forcefield.particles->CalcVir(distSq, particleKind[currParticle], - particleKind[nParticle], lambdaVDW); - //calculate the top diagonal of pressure tensor + double pVF = forcefield.particles->CalcVir( + distSq, particleKind[currParticle], particleKind[nParticle], + lambdaVDW); + // calculate the top diagonal of pressure tensor vT11 += pVF * (virC.x * comC.x); - //vT12 += pVF * (0.5 * (virC.x * comC.y + virC.y * comC.x)); - //vT13 += pVF * (0.5 * (virC.x * comC.z + virC.z * comC.x)); + // vT12 += pVF * (0.5 * (virC.x * comC.y + virC.y * comC.x)); + // vT13 += pVF * (0.5 * (virC.x * comC.z + virC.z * comC.x)); vT22 += pVF * (virC.y * comC.y); - //vT23 += pVF * (0.5 * (virC.y * comC.z + virC.z * comC.y)); + // vT23 += pVF * (0.5 * (virC.y * comC.z + virC.z * comC.y)); vT33 += pVF * (virC.z * comC.z); } @@ -569,24 +567,21 @@ reduction(+:vT11, vT12, vT13, vT22, vT23, vT33, rT11, rT12, rT13, rT22, rT23, rT GOMC_EVENT_STOP(1, GomcProfileEvent::EN_BOX_VIRIAL); - if (forcefield.useLRC) { + if (forcefield.useLRC || forcefield.useIPC) { VirialCorrection(tempVir, currentAxes, box); } - //calculate reciprocal term of force + // calculate reciprocal term of force tempVir = calcEwald->VirialReciprocal(tempVir, box); tempVir.Total(); return tempVir; } - bool CalculateEnergy::MoleculeInter(Intermolecular &inter_LJ, Intermolecular &inter_coulomb, - XYZArray const& molCoords, - const uint molIndex, - const uint box) const -{ + XYZArray const &molCoords, + const uint molIndex, const uint box) const { double tempREn = 0.0, tempLJEn = 0.0; bool overlap = false; @@ -597,53 +592,50 @@ bool CalculateEnergy::MoleculeInter(Intermolecular &inter_LJ, for (uint p = 0; p < length; ++p) { uint atom = start + p; - CellList::Neighbors n = cellList.EnumerateLocal(currentCoords[atom], - box); + CellList::Neighbors n = cellList.EnumerateLocal(currentCoords[atom], box); std::vector nIndex; - //store atom index in neighboring cell + // store atom index in neighboring cell while (!n.Done()) { nIndex.push_back(*n); n.Next(); } #ifdef _OPENMP -#if GCC_VERSION >= 90000 - #pragma omp parallel for default(none) shared(atom, nIndex, box, molIndex) \ - reduction(+:tempREn, tempLJEn) -#else - #pragma omp parallel for default(none) shared(atom, nIndex) \ - reduction(+:tempREn, tempLJEn) -#endif +#pragma omp parallel for default(none) shared(nIndex) \ + firstprivate(atom, box, molIndex, num::qqFact) \ + reduction(+ : tempREn, tempLJEn) #endif - for(int i = 0; i < (int) nIndex.size(); i++) { + for (int i = 0; i < (int)nIndex.size(); i++) { double distSq = 0.0; XYZ virComponents; - //Subtract old energy + // Subtract old energy if (currentAxes.InRcut(distSq, virComponents, currentCoords, atom, nIndex[i], box)) { - double lambdaVDW = GetLambdaVDW(molIndex, particleMol[nIndex[i]], box); + double lambdaVDW = + GetLambdaVDW(molIndex, particleMol[nIndex[i]], box); if (electrostatic) { - double lambdaCoulomb = GetLambdaCoulomb(molIndex, particleMol[nIndex[i]], - box); - double qi_qj_fact = particleCharge[atom] * particleCharge[nIndex[i]] * - num::qqFact; + double lambdaCoulomb = + GetLambdaCoulomb(molIndex, particleMol[nIndex[i]], box); + double qi_qj_fact = + particleCharge[atom] * particleCharge[nIndex[i]] * num::qqFact; if (qi_qj_fact != 0.0) { - tempREn += -forcefield.particles->CalcCoulomb(distSq, particleKind[atom], - particleKind[nIndex[i]], qi_qj_fact, lambdaCoulomb, box); + tempREn += -forcefield.particles->CalcCoulomb( + distSq, particleKind[atom], particleKind[nIndex[i]], + qi_qj_fact, lambdaCoulomb, box); } } - tempLJEn += -forcefield.particles->CalcEn(distSq, particleKind[atom], - particleKind[nIndex[i]], lambdaVDW); + tempLJEn += -forcefield.particles->CalcEn( + distSq, particleKind[atom], particleKind[nIndex[i]], lambdaVDW); } } - //add new energy + // add new energy n = cellList.EnumerateLocal(molCoords[p], box); - //store atom index in neighboring cell + // store atom index in neighboring cell nIndex.clear(); while (!n.Done()) { nIndex.push_back(*n); @@ -651,41 +643,37 @@ bool CalculateEnergy::MoleculeInter(Intermolecular &inter_LJ, } #ifdef _OPENMP -#if GCC_VERSION >= 90000 - #pragma omp parallel for default(none) shared(atom, molCoords, nIndex, overlap, p, molIndex, box) \ - reduction(+:tempREn, tempLJEn) -#else - #pragma omp parallel for default(none) shared(atom, molCoords, nIndex, overlap, p) \ - reduction(+:tempREn, tempLJEn) -#endif +#pragma omp parallel for default(none) shared(molCoords, nIndex, overlap) \ + reduction(+ : tempREn, tempLJEn) \ + firstprivate(atom, molIndex, p, box, num::qqFact) #endif - for(int i = 0; i < (int) nIndex.size(); i++) { + for (int i = 0; i < (int)nIndex.size(); i++) { double distSq = 0.0; XYZ virComponents; if (currentAxes.InRcut(distSq, virComponents, molCoords, p, currentCoords, nIndex[i], box)) { - double lambdaVDW = GetLambdaVDW(molIndex, particleMol[nIndex[i]], box); + double lambdaVDW = + GetLambdaVDW(molIndex, particleMol[nIndex[i]], box); - if(distSq < forcefield.rCutLowSq) { + if (distSq < forcefield.rCutLowSq) { overlap |= true; } if (electrostatic) { - double lambdaCoulomb = GetLambdaCoulomb(molIndex, particleMol[nIndex[i]], - box); - double qi_qj_fact = particleCharge[atom] * - particleCharge[nIndex[i]] * num::qqFact; + double lambdaCoulomb = + GetLambdaCoulomb(molIndex, particleMol[nIndex[i]], box); + double qi_qj_fact = + particleCharge[atom] * particleCharge[nIndex[i]] * num::qqFact; if (qi_qj_fact != 0.0) { - tempREn += forcefield.particles->CalcCoulomb(distSq, - particleKind[atom], particleKind[nIndex[i]], - qi_qj_fact, lambdaCoulomb, box); + tempREn += forcefield.particles->CalcCoulomb( + distSq, particleKind[atom], particleKind[nIndex[i]], + qi_qj_fact, lambdaCoulomb, box); } } - tempLJEn += forcefield.particles->CalcEn(distSq, - particleKind[atom], - particleKind[nIndex[i]], lambdaVDW); + tempLJEn += forcefield.particles->CalcEn( + distSq, particleKind[atom], particleKind[nIndex[i]], lambdaVDW); } } } @@ -698,29 +686,27 @@ bool CalculateEnergy::MoleculeInter(Intermolecular &inter_LJ, } // Calculate 1-N nonbonded intra energy -void CalculateEnergy::ParticleNonbonded(double* inter, - cbmc::TrialMol const& trialMol, - XYZArray const& trialPos, - const uint partIndex, - const uint box, - const uint trials) const -{ +void CalculateEnergy::ParticleNonbonded(double *inter, + cbmc::TrialMol const &trialMol, + XYZArray const &trialPos, + const uint partIndex, const uint box, + const uint trials) const { if (box >= BOXES_WITH_U_B) return; GOMC_EVENT_START(1, GomcProfileEvent::EN_CBMC_INTRA_NB); - const MoleculeKind& kind = trialMol.GetKind(); - //loop over all partners of the trial particle - const uint* partner = kind.sortedNB.Begin(partIndex); - const uint* end = kind.sortedNB.End(partIndex); + const MoleculeKind &kind = trialMol.GetKind(); + // loop over all partners of the trial particle + const uint *partner = kind.sortedNB.Begin(partIndex); + const uint *end = kind.sortedNB.End(partIndex); while (partner != end) { if (trialMol.AtomExists(*partner)) { for (uint t = 0; t < trials; ++t) { double distSq; - if (currentAxes.InRcut(distSq, trialPos, t, trialMol.GetCoords(), *partner, box)) { - inter[t] += forcefield.particles->CalcEn(distSq, - kind.AtomKind(partIndex), - kind.AtomKind(*partner), 1.0); + if (currentAxes.InRcut(distSq, trialPos, t, trialMol.GetCoords(), + *partner, box)) { + inter[t] += forcefield.particles->CalcEn( + distSq, kind.AtomKind(partIndex), kind.AtomKind(*partner), 1.0); if (electrostatic) { double qi_qj_fact = kind.AtomCharge(partIndex) * kind.AtomCharge(*partner) * num::qqFact; @@ -738,25 +724,21 @@ void CalculateEnergy::ParticleNonbonded(double* inter, GOMC_EVENT_STOP(1, GomcProfileEvent::EN_CBMC_INTRA_NB); } -void CalculateEnergy::ParticleInter(double* en, double *real, - XYZArray const& trialPos, - bool* overlap, - const uint partIndex, - const uint molIndex, - const uint box, - const uint trials) const -{ - if(box >= BOXES_WITH_U_NB) +void CalculateEnergy::ParticleInter(double *en, double *real, + XYZArray const &trialPos, bool *overlap, + const uint partIndex, const uint molIndex, + const uint box, const uint trials) const { + if (box >= BOXES_WITH_U_NB) return; - + GOMC_EVENT_START(1, GomcProfileEvent::EN_CBMC_INTER); double tempLJ, tempReal; - MoleculeKind const& thisKind = mols.GetKind(molIndex); + MoleculeKind const &thisKind = mols.GetKind(molIndex); uint kindI = thisKind.AtomKind(partIndex); double kindICharge = thisKind.AtomCharge(partIndex); std::vector nIndex; - for(uint t = 0; t < trials; ++t) { + for (uint t = 0; t < trials; ++t) { nIndex.clear(); tempReal = 0.0; tempLJ = 0.0; @@ -767,35 +749,31 @@ void CalculateEnergy::ParticleInter(double* en, double *real, } #ifdef _OPENMP -#if GCC_VERSION >= 90000 - #pragma omp parallel for default(none) shared(kindI, kindICharge, nIndex, \ - overlap, t, trialPos, box, molIndex) \ -reduction(+:tempLJ, tempReal) -#else - #pragma omp parallel for default(none) shared(kindI, kindICharge, nIndex, \ - overlap, t, trialPos) \ -reduction(+:tempLJ, tempReal) +#pragma omp parallel for default(none) shared(nIndex, overlap, trialPos) \ + firstprivate(kindICharge, kindI, t, box, molIndex, num::qqFact) \ + reduction(+ : tempLJ, tempReal) #endif -#endif - for(int i = 0; i < (int) nIndex.size(); i++) { + for (int i = 0; i < (int)nIndex.size(); i++) { double distSq = 0.0; - if(currentAxes.InRcut(distSq, trialPos, t, currentCoords, nIndex[i], box)) { + if (currentAxes.InRcut(distSq, trialPos, t, currentCoords, nIndex[i], + box)) { double lambdaVDW = GetLambdaVDW(molIndex, particleMol[nIndex[i]], box); - if(distSq < forcefield.rCutLowSq) { + if (distSq < forcefield.rCutLowSq) { overlap[t] |= true; } - tempLJ += forcefield.particles->CalcEn(distSq, kindI, - particleKind[nIndex[i]], - lambdaVDW); - if(electrostatic) { - double lambdaCoulomb = GetLambdaCoulomb(molIndex, particleMol[nIndex[i]], - box); - double qi_qj_fact = particleCharge[nIndex[i]] * kindICharge * num::qqFact; - + tempLJ += forcefield.particles->CalcEn( + distSq, kindI, particleKind[nIndex[i]], lambdaVDW); + if (electrostatic) { + double lambdaCoulomb = + GetLambdaCoulomb(molIndex, particleMol[nIndex[i]], box); + double qi_qj_fact = + particleCharge[nIndex[i]] * kindICharge * num::qqFact; + if (qi_qj_fact != 0.0) { - tempReal += forcefield.particles->CalcCoulomb(distSq, kindI, - particleKind[nIndex[i]], qi_qj_fact, lambdaCoulomb, box); + tempReal += forcefield.particles->CalcCoulomb( + distSq, kindI, particleKind[nIndex[i]], qi_qj_fact, + lambdaCoulomb, box); } } } @@ -806,66 +784,59 @@ reduction(+:tempLJ, tempReal) GOMC_EVENT_STOP(1, GomcProfileEvent::EN_CBMC_INTER); } - -//Calculates the change in the TC from adding numChange atoms of a kind +// Calculates the change in the TC from adding numChange atoms of a kind Intermolecular CalculateEnergy::MoleculeTailChange(const uint box, - const uint kind, - const bool add) const -{ + const uint kind, + const bool add) const { Intermolecular delta; if (box < BOXES_WITH_U_NB) { - double sign = (add ? 1.0 : -1.0); uint mkIdxII = kind * mols.GetKindsCount() + kind; for (uint j = 0; j < mols.GetKindsCount(); ++j) { uint mkIdxIJ = j * mols.GetKindsCount() + kind; - double rhoDeltaIJ_2 = sign * 2.0 * (double)(molLookup.NumKindInBox(j, box)) * + double rhoDeltaIJ_2 = sign * 2.0 * + (double)(molLookup.NumKindInBox(j, box)) * currentAxes.volInv[box]; delta.energy += mols.pairEnCorrections[mkIdxIJ] * rhoDeltaIJ_2; } - //We already calculated part of the change for this type in the loop - delta.energy += mols.pairEnCorrections[mkIdxII] * - currentAxes.volInv[box]; + // We already calculated part of the change for this type in the loop + delta.energy += mols.pairEnCorrections[mkIdxII] * currentAxes.volInv[box]; } return delta; } -//Calculates the change in the Virial TC from adding numChange atoms of a kind +// Calculates the change in the Virial TC from adding numChange atoms of a kind Intermolecular CalculateEnergy::MoleculeTailVirChange(const uint box, - const uint kind, - const bool add) const -{ + const uint kind, + const bool add) const { Intermolecular delta; if (box < BOXES_WITH_U_NB) { - double sign = (add ? 1.0 : -1.0); uint mkIdxII = kind * mols.GetKindsCount() + kind; for (uint j = 0; j < mols.GetKindsCount(); ++j) { uint mkIdxIJ = j * mols.GetKindsCount() + kind; - double rhoDeltaIJ_2 = sign * 2.0 * (double)(molLookup.NumKindInBox(j, box)) * + double rhoDeltaIJ_2 = sign * 2.0 * + (double)(molLookup.NumKindInBox(j, box)) * currentAxes.volInv[box]; delta.virial += mols.pairVirCorrections[mkIdxIJ] * rhoDeltaIJ_2; } - //We already calculated part of the change for this type in the loop - delta.virial += mols.pairVirCorrections[mkIdxII] * - currentAxes.volInv[box]; + // We already calculated part of the change for this type in the loop + delta.virial += mols.pairVirCorrections[mkIdxII] * currentAxes.volInv[box]; } return delta; } - -//Calculates intramolecular energy of a full molecule -void CalculateEnergy::MoleculeIntra(const uint molIndex, - const uint box, double *bondEn) const -{ +// Calculates intramolecular energy of a full molecule +void CalculateEnergy::MoleculeIntra(const uint molIndex, const uint box, + double *bondEn) const { GOMC_EVENT_START(1, GomcProfileEvent::EN_MOL_INTRA); bondEn[0] = 0.0, bondEn[1] = 0.0; - MoleculeKind& molKind = mols.kinds[mols.kIndex[molIndex]]; + MoleculeKind &molKind = mols.kinds[mols.kIndex[molIndex]]; // *2 because we'll be storing inverse bond vectors XYZArray bondVec(molKind.bondList.count * 2); @@ -879,13 +850,12 @@ void CalculateEnergy::MoleculeIntra(const uint molIndex, GOMC_EVENT_STOP(1, GomcProfileEvent::EN_MOL_INTRA); } -//used in molecule exchange for calculating bonded and intraNonbonded energy -Energy CalculateEnergy::MoleculeIntra(cbmc::TrialMol const &mol) const -{ +// used in molecule exchange for calculating bonded and intraNonbonded energy +Energy CalculateEnergy::MoleculeIntra(cbmc::TrialMol const &mol) const { GOMC_EVENT_START(1, GomcProfileEvent::EN_MOL_INTRA); double bondEn = 0.0, intraNonbondEn = 0.0; // *2 because we'll be storing inverse bond vectors - const MoleculeKind& molKind = mol.GetKind(); + const MoleculeKind &molKind = mol.GetKind(); uint count = molKind.bondList.count; XYZArray bondVec(count * 2); std::vector bondExist(count * 2, false); @@ -901,52 +871,43 @@ Energy CalculateEnergy::MoleculeIntra(cbmc::TrialMol const &mol) const return Energy(bondEn, intraNonbondEn, 0.0, 0.0, 0.0, 0.0, 0.0); } -void CalculateEnergy::BondVectors(XYZArray & vecs, - MoleculeKind const& molKind, - const uint molIndex, - const uint box) const -{ +void CalculateEnergy::BondVectors(XYZArray &vecs, MoleculeKind const &molKind, + const uint molIndex, const uint box) const { for (uint i = 0; i < molKind.bondList.count; ++i) { uint p1 = mols.start[molIndex] + molKind.bondList.part1[i]; uint p2 = mols.start[molIndex] + molKind.bondList.part2[i]; XYZ dist = currentCoords.Difference(p2, p1); dist = currentAxes.MinImage(dist, box); - //store inverse vectors at i+count + // store inverse vectors at i+count vecs.Set(i, dist); vecs.Set(i + molKind.bondList.count, -dist.x, -dist.y, -dist.z); } } -void CalculateEnergy::BondVectors(XYZArray & vecs, - cbmc::TrialMol const &mol, - std::vector & bondExist, - MoleculeKind const& molKind) const -{ +void CalculateEnergy::BondVectors(XYZArray &vecs, cbmc::TrialMol const &mol, + std::vector &bondExist, + MoleculeKind const &molKind) const { uint box = mol.GetBox(); uint count = molKind.bondList.count; for (uint i = 0; i < count; ++i) { uint p1 = molKind.bondList.part1[i]; uint p2 = molKind.bondList.part2[i]; - if(mol.AtomExists(p1) && mol.AtomExists(p2)) { + if (mol.AtomExists(p1) && mol.AtomExists(p2)) { bondExist[i] = true; bondExist[i + count] = true; XYZ dist = mol.GetCoords().Difference(p2, p1); dist = currentAxes.MinImage(dist, box); - //store inverse vectors at i+count + // store inverse vectors at i+count vecs.Set(i, dist); vecs.Set(i + count, -dist.x, -dist.y, -dist.z); } } } - -void CalculateEnergy::MolBond(double & energy, - MoleculeKind const& molKind, - XYZArray const& vecs, - const uint molIndex, - const uint box) const -{ +void CalculateEnergy::MolBond(double &energy, MoleculeKind const &molKind, + XYZArray const &vecs, const uint molIndex, + const uint box) const { if (box >= BOXES_WITH_U_B) return; @@ -965,53 +926,46 @@ void CalculateEnergy::MolBond(double & energy, } } -void CalculateEnergy::MolBond(double & energy, - cbmc::TrialMol const &mol, - XYZArray const& vecs, - std::vector const & bondExist, - MoleculeKind const& molKind)const -{ +void CalculateEnergy::MolBond(double &energy, cbmc::TrialMol const &mol, + XYZArray const &vecs, + std::vector const &bondExist, + MoleculeKind const &molKind) const { if (mol.GetBox() >= BOXES_WITH_U_B) return; uint count = molKind.bondList.count; for (uint b = 0; b < count; ++b) { - if(bondExist[b]) { + if (bondExist[b]) { energy += forcefield.bonds.Calc(molKind.bondList.kinds[b], vecs.Get(b).Length()); } } } -void CalculateEnergy::MolAngle(double & energy, - MoleculeKind const& molKind, - XYZArray const& vecs, - const uint box) const -{ +void CalculateEnergy::MolAngle(double &energy, MoleculeKind const &molKind, + XYZArray const &vecs, const uint box) const { if (box >= BOXES_WITH_U_B) return; for (uint a = 0; a < molKind.angles.Count(); ++a) { - //Note: need to reverse the second bond to get angle properly. + // Note: need to reverse the second bond to get angle properly. double theta = Theta(vecs.Get(molKind.angles.GetBond(a, 0)), -vecs.Get(molKind.angles.GetBond(a, 1))); energy += forcefield.angles->Calc(molKind.angles.GetKind(a), theta); } } -void CalculateEnergy::MolAngle(double & energy, - cbmc::TrialMol const &mol, - XYZArray const& vecs, - std::vector const & bondExist, - MoleculeKind const& molKind) const -{ +void CalculateEnergy::MolAngle(double &energy, cbmc::TrialMol const &mol, + XYZArray const &vecs, + std::vector const &bondExist, + MoleculeKind const &molKind) const { if (mol.GetBox() >= BOXES_WITH_U_B) return; uint count = molKind.angles.Count(); for (uint a = 0; a < count; ++a) { - if(bondExist[molKind.angles.GetBond(a, 0)] && + if (bondExist[molKind.angles.GetBond(a, 0)] && bondExist[molKind.angles.GetBond(a, 1)]) { - //Note: need to reverse the second bond to get angle properly. + // Note: need to reverse the second bond to get angle properly. double theta = Theta(vecs.Get(molKind.angles.GetBond(a, 0)), -vecs.Get(molKind.angles.GetBond(a, 1))); energy += forcefield.angles->Calc(molKind.angles.GetKind(a), theta); @@ -1019,11 +973,8 @@ void CalculateEnergy::MolAngle(double & energy, } } -void CalculateEnergy::MolDihedral(double & energy, - MoleculeKind const& molKind, - XYZArray const& vecs, - const uint box) const -{ +void CalculateEnergy::MolDihedral(double &energy, MoleculeKind const &molKind, + XYZArray const &vecs, const uint box) const { if (box >= BOXES_WITH_U_B) return; for (uint d = 0; d < molKind.dihedrals.Count(); ++d) { @@ -1034,18 +985,16 @@ void CalculateEnergy::MolDihedral(double & energy, } } -void CalculateEnergy::MolDihedral(double & energy, - cbmc::TrialMol const &mol, - XYZArray const& vecs, - std::vector const & bondExist, - MoleculeKind const& molKind) const -{ +void CalculateEnergy::MolDihedral(double &energy, cbmc::TrialMol const &mol, + XYZArray const &vecs, + std::vector const &bondExist, + MoleculeKind const &molKind) const { if (mol.GetBox() >= BOXES_WITH_U_B) return; - uint count = molKind.dihedrals.Count(); + uint count = molKind.dihedrals.Count(); for (uint d = 0; d < count; ++d) { - if(bondExist[molKind.dihedrals.GetBond(d, 0)] && + if (bondExist[molKind.dihedrals.GetBond(d, 0)] && bondExist[molKind.dihedrals.GetBond(d, 1)] && bondExist[molKind.dihedrals.GetBond(d, 2)]) { double phi = Phi(vecs.Get(molKind.dihedrals.GetBond(d, 0)), @@ -1057,11 +1006,8 @@ void CalculateEnergy::MolDihedral(double & energy, } // Calculate 1-N nonbonded intra energy -void CalculateEnergy::MolNonbond(double & energy, - MoleculeKind const& molKind, - const uint molIndex, - const uint box) const -{ +void CalculateEnergy::MolNonbond(double &energy, MoleculeKind const &molKind, + const uint molIndex, const uint box) const { if (box >= BOXES_WITH_U_B) return; @@ -1072,29 +1018,26 @@ void CalculateEnergy::MolNonbond(double & energy, uint p1 = mols.start[molIndex] + molKind.nonBonded.part1[i]; uint p2 = mols.start[molIndex] + molKind.nonBonded.part2[i]; if (currentAxes.InRcut(distSq, currentCoords, p1, p2, box)) { - energy += forcefield.particles->CalcEn(distSq, molKind.AtomKind - (molKind.nonBonded.part1[i]), - molKind.AtomKind - (molKind.nonBonded.part2[i]), 1.0); + energy += forcefield.particles->CalcEn( + distSq, molKind.AtomKind(molKind.nonBonded.part1[i]), + molKind.AtomKind(molKind.nonBonded.part2[i]), 1.0); if (electrostatic) { qi_qj_fact = num::qqFact * molKind.AtomCharge(molKind.nonBonded.part1[i]) * molKind.AtomCharge(molKind.nonBonded.part2[i]); if (qi_qj_fact != 0.0) { - forcefield.particles->CalcCoulombAdd_1_4(energy, distSq, - qi_qj_fact, true); + forcefield.particles->CalcCoulombAdd_1_4(energy, distSq, qi_qj_fact, + true); } } } } - } // Calculate 1-N nonbonded intra energy using pos -void CalculateEnergy::MolNonbond(double & energy, cbmc::TrialMol const &mol, - MoleculeKind const& molKind) const -{ +void CalculateEnergy::MolNonbond(double &energy, cbmc::TrialMol const &mol, + MoleculeKind const &molKind) const { if (mol.GetBox() >= BOXES_WITH_U_B) return; @@ -1105,31 +1048,29 @@ void CalculateEnergy::MolNonbond(double & energy, cbmc::TrialMol const &mol, for (uint i = 0; i < count; ++i) { uint p1 = molKind.nonBonded.part1[i]; uint p2 = molKind.nonBonded.part2[i]; - if(mol.AtomExists(p1) && mol.AtomExists(p2)) { + if (mol.AtomExists(p1) && mol.AtomExists(p2)) { if (currentAxes.InRcut(distSq, mol.GetCoords(), p1, p2, mol.GetBox())) { energy += forcefield.particles->CalcEn(distSq, molKind.AtomKind(p1), molKind.AtomKind(p2), 1.0); if (electrostatic) { - qi_qj_fact = num::qqFact * molKind.AtomCharge(1) * - molKind.AtomCharge(p2); + qi_qj_fact = + num::qqFact * molKind.AtomCharge(1) * molKind.AtomCharge(p2); if (qi_qj_fact != 0.0) { - forcefield.particles->CalcCoulombAdd_1_4(energy, distSq, - qi_qj_fact, true); - } + forcefield.particles->CalcCoulombAdd_1_4(energy, distSq, qi_qj_fact, + true); + } } } } } - } // Calculate 1-4 nonbonded intra energy -void CalculateEnergy::MolNonbond_1_4(double & energy, - MoleculeKind const& molKind, +void CalculateEnergy::MolNonbond_1_4(double &energy, + MoleculeKind const &molKind, const uint molIndex, - const uint box) const -{ + const uint box) const { if (box >= BOXES_WITH_U_B) return; @@ -1140,19 +1081,17 @@ void CalculateEnergy::MolNonbond_1_4(double & energy, uint p1 = mols.start[molIndex] + molKind.nonBonded_1_4.part1[i]; uint p2 = mols.start[molIndex] + molKind.nonBonded_1_4.part2[i]; if (currentAxes.InRcut(distSq, currentCoords, p1, p2, box)) { - forcefield.particles->CalcAdd_1_4(energy, distSq, - molKind.AtomKind - (molKind.nonBonded_1_4.part1[i]), - molKind.AtomKind - (molKind.nonBonded_1_4.part2[i])); + forcefield.particles->CalcAdd_1_4( + energy, distSq, molKind.AtomKind(molKind.nonBonded_1_4.part1[i]), + molKind.AtomKind(molKind.nonBonded_1_4.part2[i])); if (electrostatic) { qi_qj_fact = num::qqFact * molKind.AtomCharge(molKind.nonBonded_1_4.part1[i]) * molKind.AtomCharge(molKind.nonBonded_1_4.part2[i]); if (qi_qj_fact != 0.0) { - forcefield.particles->CalcCoulombAdd_1_4(energy, distSq, - qi_qj_fact, false); + forcefield.particles->CalcCoulombAdd_1_4(energy, distSq, qi_qj_fact, + false); } } } @@ -1160,10 +1099,8 @@ void CalculateEnergy::MolNonbond_1_4(double & energy, } // Calculate 1-4 nonbonded intra energy using pos -void CalculateEnergy::MolNonbond_1_4(double & energy, - cbmc::TrialMol const &mol, - MoleculeKind const& molKind) const -{ +void CalculateEnergy::MolNonbond_1_4(double &energy, cbmc::TrialMol const &mol, + MoleculeKind const &molKind) const { if (mol.GetBox() >= BOXES_WITH_U_B) return; @@ -1174,18 +1111,17 @@ void CalculateEnergy::MolNonbond_1_4(double & energy, for (uint i = 0; i < count; ++i) { uint p1 = molKind.nonBonded_1_4.part1[i]; uint p2 = molKind.nonBonded_1_4.part2[i]; - if(mol.AtomExists(p1) && mol.AtomExists(p2)) { + if (mol.AtomExists(p1) && mol.AtomExists(p2)) { if (currentAxes.InRcut(distSq, mol.GetCoords(), p1, p2, mol.GetBox())) { - forcefield.particles->CalcAdd_1_4(energy, distSq, - molKind.AtomKind(p1), + forcefield.particles->CalcAdd_1_4(energy, distSq, molKind.AtomKind(p1), molKind.AtomKind(p2)); if (electrostatic) { - qi_qj_fact = num::qqFact * molKind.AtomCharge(p1) * - molKind.AtomCharge(p2); + qi_qj_fact = + num::qqFact * molKind.AtomCharge(p1) * molKind.AtomCharge(p2); if (qi_qj_fact != 0.0) { - forcefield.particles->CalcCoulombAdd_1_4(energy, distSq, - qi_qj_fact, false); + forcefield.particles->CalcCoulombAdd_1_4(energy, distSq, qi_qj_fact, + false); } } } @@ -1194,11 +1130,10 @@ void CalculateEnergy::MolNonbond_1_4(double & energy, } // Calculate 1-3 nonbonded intra energy -void CalculateEnergy::MolNonbond_1_3(double & energy, - MoleculeKind const& molKind, +void CalculateEnergy::MolNonbond_1_3(double &energy, + MoleculeKind const &molKind, const uint molIndex, - const uint box) const -{ + const uint box) const { if (box >= BOXES_WITH_U_B) return; @@ -1209,19 +1144,17 @@ void CalculateEnergy::MolNonbond_1_3(double & energy, uint p1 = mols.start[molIndex] + molKind.nonBonded_1_3.part1[i]; uint p2 = mols.start[molIndex] + molKind.nonBonded_1_3.part2[i]; if (currentAxes.InRcut(distSq, currentCoords, p1, p2, box)) { - forcefield.particles->CalcAdd_1_4(energy, distSq, - molKind.AtomKind - (molKind.nonBonded_1_3.part1[i]), - molKind.AtomKind - (molKind.nonBonded_1_3.part2[i])); + forcefield.particles->CalcAdd_1_4( + energy, distSq, molKind.AtomKind(molKind.nonBonded_1_3.part1[i]), + molKind.AtomKind(molKind.nonBonded_1_3.part2[i])); if (electrostatic) { qi_qj_fact = num::qqFact * molKind.AtomCharge(molKind.nonBonded_1_3.part1[i]) * molKind.AtomCharge(molKind.nonBonded_1_3.part2[i]); if (qi_qj_fact != 0.0) { - forcefield.particles->CalcCoulombAdd_1_4(energy, distSq, - qi_qj_fact, false); + forcefield.particles->CalcCoulombAdd_1_4(energy, distSq, qi_qj_fact, + false); } } } @@ -1229,10 +1162,8 @@ void CalculateEnergy::MolNonbond_1_3(double & energy, } // Calculate 1-3 nonbonded intra energy -void CalculateEnergy::MolNonbond_1_3(double & energy, - cbmc::TrialMol const &mol, - MoleculeKind const& molKind) const -{ +void CalculateEnergy::MolNonbond_1_3(double &energy, cbmc::TrialMol const &mol, + MoleculeKind const &molKind) const { if (mol.GetBox() >= BOXES_WITH_U_B) return; @@ -1243,18 +1174,17 @@ void CalculateEnergy::MolNonbond_1_3(double & energy, for (uint i = 0; i < count; ++i) { uint p1 = molKind.nonBonded_1_3.part1[i]; uint p2 = molKind.nonBonded_1_3.part2[i]; - if(mol.AtomExists(p1) && mol.AtomExists(p2)) { + if (mol.AtomExists(p1) && mol.AtomExists(p2)) { if (currentAxes.InRcut(distSq, mol.GetCoords(), p1, p2, mol.GetBox())) { - forcefield.particles->CalcAdd_1_4(energy, distSq, - molKind.AtomKind(p1), + forcefield.particles->CalcAdd_1_4(energy, distSq, molKind.AtomKind(p1), molKind.AtomKind(p2)); if (electrostatic) { - qi_qj_fact = num::qqFact * molKind.AtomCharge(p1) * - molKind.AtomCharge(p2); + qi_qj_fact = + num::qqFact * molKind.AtomCharge(p1) * molKind.AtomCharge(p2); if (qi_qj_fact != 0.0) { - forcefield.particles->CalcCoulombAdd_1_4(energy, distSq, - qi_qj_fact, false); + forcefield.particles->CalcCoulombAdd_1_4(energy, distSq, qi_qj_fact, + false); } } } @@ -1264,20 +1194,20 @@ void CalculateEnergy::MolNonbond_1_3(double & energy, // Calculate 1-3 nonbonded intra energy double CalculateEnergy::IntraEnergy_1_3(const double distSq, const uint atom1, - const uint atom2, const uint molIndex) const -{ - if(!forcefield.OneThree) + const uint atom2, + const uint molIndex) const { + if (!forcefield.OneThree) return 0.0; double eng = 0.0; - MoleculeKind const& thisKind = mols.GetKind(molIndex); + MoleculeKind const &thisKind = mols.GetKind(molIndex); uint kind1 = thisKind.AtomKind(atom1); uint kind2 = thisKind.AtomKind(atom2); if (electrostatic) { - double qi_qj_fact = num::qqFact * thisKind.AtomCharge(atom1) * - thisKind.AtomCharge(atom2); + double qi_qj_fact = + num::qqFact * thisKind.AtomCharge(atom1) * thisKind.AtomCharge(atom2); if (qi_qj_fact != 0.0) { forcefield.particles->CalcCoulombAdd_1_4(eng, distSq, qi_qj_fact, false); @@ -1285,30 +1215,28 @@ double CalculateEnergy::IntraEnergy_1_3(const double distSq, const uint atom1, } forcefield.particles->CalcAdd_1_4(eng, distSq, kind1, kind2); - if(std::isnan(eng)) + if (std::isnan(eng)) eng = num::BIGNUM; return eng; - } // Calculate 1-4 nonbonded intra energy double CalculateEnergy::IntraEnergy_1_4(const double distSq, const uint atom1, - const uint atom2, const uint molIndex) const -{ - if(!forcefield.OneFour) + const uint atom2, + const uint molIndex) const { + if (!forcefield.OneFour) return 0.0; double eng = 0.0; - - MoleculeKind const& thisKind = mols.GetKind(molIndex); + MoleculeKind const &thisKind = mols.GetKind(molIndex); uint kind1 = thisKind.AtomKind(atom1); uint kind2 = thisKind.AtomKind(atom2); if (electrostatic) { - double qi_qj_fact = num::qqFact * thisKind.AtomCharge(atom1) * - thisKind.AtomCharge(atom2); + double qi_qj_fact = + num::qqFact * thisKind.AtomCharge(atom1) * thisKind.AtomCharge(atom2); if (qi_qj_fact != 0.0) { forcefield.particles->CalcCoulombAdd_1_4(eng, distSq, qi_qj_fact, false); @@ -1316,19 +1244,17 @@ double CalculateEnergy::IntraEnergy_1_4(const double distSq, const uint atom1, } forcefield.particles->CalcAdd_1_4(eng, distSq, kind1, kind2); - if(std::isnan(eng)) + if (std::isnan(eng)) eng = num::BIGNUM; return eng; - } -//!Calculates energy tail corrections for the box -void CalculateEnergy::EnergyCorrection(SystemPotential& pot, - BoxDimensions const& boxAxes, - const uint box) const -{ - if(box >= BOXES_WITH_U_NB) { +//! Calculates energy tail corrections for the box +void CalculateEnergy::EnergyCorrection(SystemPotential &pot, + BoxDimensions const &boxAxes, + const uint box) const { + if (box >= BOXES_WITH_U_NB) { return; } @@ -1337,63 +1263,61 @@ void CalculateEnergy::EnergyCorrection(SystemPotential& pot, uint numI = molLookup.NumKindInBox(i, box); for (uint j = 0; j < mols.GetKindsCount(); ++j) { uint numJ = molLookup.NumKindInBox(j, box); - en += mols.pairEnCorrections[i * mols.GetKindsCount() + j] * numI * numJ - * boxAxes.volInv[box]; + en += mols.pairEnCorrections[i * mols.GetKindsCount() + j] * numI * numJ * + boxAxes.volInv[box]; } } - if(!forcefield.freeEnergy) { - pot.boxEnergy[box].tc = en; + if (!forcefield.freeEnergy) { + pot.boxEnergy[box].tailCorrection = en; } #if ENSEMBLE == NVT || ENSEMBLE == NPT else { - //Get the kind and lambda value + // Get the kind and lambda value uint fk = mols.GetMolKind(lambdaRef.GetMolIndex(box)); double lambdaVDW = lambdaRef.GetLambdaVDW(lambdaRef.GetMolIndex(box), box); - //remove the LRC for one molecule with lambda = 1 + // remove the LRC for one molecule with lambda = 1 en += MoleculeTailChange(box, fk, false).energy; - //Add the LRC for fractional molecule + // Add the LRC for fractional molecule for (uint i = 0; i < mols.GetKindsCount(); ++i) { uint molNum = molLookup.NumKindInBox(i, box); - if(i == fk) { + if (i == fk) { --molNum; // We have one less molecule (it is fractional molecule) } - double rhoDeltaIJ_2 = 2.0 * (double)(molNum) * currentAxes.volInv[box]; + double rhoDeltaIJ_2 = 2.0 * (double)(molNum)*currentAxes.volInv[box]; en += lambdaVDW * mols.pairEnCorrections[fk * mols.GetKindsCount() + i] * rhoDeltaIJ_2; } - //We already calculated part of the change for this type in the loop + // We already calculated part of the change for this type in the loop en += lambdaVDW * mols.pairEnCorrections[fk * mols.GetKindsCount() + fk] * currentAxes.volInv[box]; - pot.boxEnergy[box].tc = en; + pot.boxEnergy[box].tailCorrection = en; } #endif } -//!Calculates energy corrections for the box +//! Calculates energy corrections for the box double CalculateEnergy::EnergyCorrection(const uint box, - const uint *kCount) const -{ + const uint *kCount) const { if (box >= BOXES_WITH_U_NB) { return 0.0; } - double tc = 0.0; + double tailCorrection = 0.0; for (uint i = 0; i < mols.kindsCount; ++i) { for (uint j = 0; j < mols.kindsCount; ++j) { - tc += mols.pairEnCorrections[i * mols.kindsCount + j] * - kCount[i] * kCount[j] * currentAxes.volInv[box]; + tailCorrection += mols.pairEnCorrections[i * mols.kindsCount + j] * + kCount[i] * kCount[j] * currentAxes.volInv[box]; } } - return tc; + return tailCorrection; } -void CalculateEnergy::VirialCorrection(Virial& virial, - BoxDimensions const& boxAxes, - const uint box) const -{ - if(box >= BOXES_WITH_U_NB) { +void CalculateEnergy::VirialCorrection(Virial &virial, + BoxDimensions const &boxAxes, + const uint box) const { + if (box >= BOXES_WITH_U_NB) { return; } double vir = 0.0; @@ -1402,103 +1326,100 @@ void CalculateEnergy::VirialCorrection(Virial& virial, uint numI = molLookup.NumKindInBox(i, box); for (uint j = 0; j < mols.GetKindsCount(); ++j) { uint numJ = molLookup.NumKindInBox(j, box); - vir += mols.pairVirCorrections[i * mols.GetKindsCount() + j] * - numI * numJ * boxAxes.volInv[box]; + vir += mols.pairVirCorrections[i * mols.GetKindsCount() + j] * numI * + numJ * boxAxes.volInv[box]; } } - if(!forcefield.freeEnergy) { - virial.tc = vir; + if (!forcefield.freeEnergy) { + virial.tailCorrection = vir; } #if ENSEMBLE == NVT || ENSEMBLE == NPT else { - //Get the kind and lambda value + // Get the kind and lambda value uint fk = mols.GetMolKind(lambdaRef.GetMolIndex(box)); double lambdaVDW = lambdaRef.GetLambdaVDW(lambdaRef.GetMolIndex(box), box); - //remove the LRC for one molecule with lambda = 1 + // remove the LRC for one molecule with lambda = 1 vir += MoleculeTailVirChange(box, fk, false).virial; - //Add the LRC for fractional molecule + // Add the LRC for fractional molecule for (uint i = 0; i < mols.GetKindsCount(); ++i) { uint molNum = molLookup.NumKindInBox(i, box); - if(i == fk) { + if (i == fk) { --molNum; // We have one less molecule (it is fractional molecule) } - double rhoDeltaIJ_2 = 2.0 * (double)(molNum) * currentAxes.volInv[box]; - vir += lambdaVDW * mols.pairVirCorrections[fk * mols.GetKindsCount() + i] * - rhoDeltaIJ_2; + double rhoDeltaIJ_2 = 2.0 * (double)(molNum)*currentAxes.volInv[box]; + vir += lambdaVDW * + mols.pairVirCorrections[fk * mols.GetKindsCount() + i] * + rhoDeltaIJ_2; } - //We already calculated part of the change for this type in the loop + // We already calculated part of the change for this type in the loop vir += lambdaVDW * mols.pairVirCorrections[fk * mols.GetKindsCount() + fk] * currentAxes.volInv[box]; - virial.tc = vir; + virial.tailCorrection = vir; } #endif } //! Calculate Torque -void CalculateEnergy::CalculateTorque(std::vector& moleculeIndex, - XYZArray const& coordinates, - XYZArray const& com, - XYZArray const& atomForce, - XYZArray const& atomForceRec, - XYZArray& molTorque, - const uint box) -{ - if(multiParticleEnabled && (box < BOXES_WITH_U_NB)) { +void CalculateEnergy::CalculateTorque(std::vector &moleculeIndex, + XYZArray const &coordinates, + XYZArray const &com, + XYZArray const &atomForce, + XYZArray const &atomForceRec, + XYZArray &molTorque, const uint box) { + if (multiParticleEnabled && (box < BOXES_WITH_U_NB)) { GOMC_EVENT_START(1, GomcProfileEvent::BOX_TORQUE); // make a pointer to mol torque for OpenMP double *torquex = molTorque.x; double *torquey = molTorque.y; double *torquez = molTorque.z; - // Reset Torque Arrays - molTorque.Reset(); - #if defined _OPENMP -#if GCC_VERSION >= 90000 - #pragma omp parallel for default(none) shared(atomForce, atomForceRec, com, coordinates,\ - moleculeIndex, torquex, torquey, torquez, box) -#else - #pragma omp parallel for default(none) shared(atomForce, atomForceRec, com, coordinates,\ - moleculeIndex, torquex, torquey, torquez) +#pragma omp parallel for default(none) \ + shared(atomForce, atomForceRec, com, coordinates, moleculeIndex, torquex, \ + torquey, torquez) firstprivate(box) #endif -#endif - for(int m = 0; m < (int) moleculeIndex.size(); m++) { - int length = mols.GetKind(moleculeIndex[m]).NumAtoms(); - int start = mols.MolStart(moleculeIndex[m]); - + for (int m = 0; m < (int)moleculeIndex.size(); m++) { + int mIndex = moleculeIndex[m]; + int length = mols.GetKind(mIndex).NumAtoms(); + int start = mols.MolStart(mIndex); + double tx = 0.0; + double ty = 0.0; + double tz = 0.0; // atom iterator - for(int p = start; p < start + length; p++) { - XYZ distFromCOM = coordinates.Difference(p, com, moleculeIndex[m]); + for (int p = start; p < start + length; p++) { + XYZ distFromCOM = coordinates.Difference(p, com, mIndex); distFromCOM = currentAxes.MinImage(distFromCOM, box); XYZ tempTorque = Cross(distFromCOM, atomForce[p] + atomForceRec[p]); - torquex[moleculeIndex[m]] += tempTorque.x; - torquey[moleculeIndex[m]] += tempTorque.y; - torquez[moleculeIndex[m]] += tempTorque.z; + tx += tempTorque.x; + ty += tempTorque.y; + tz += tempTorque.z; } + torquex[mIndex] = tx; + torquey[mIndex] = ty; + torquez[mIndex] = tz; } } GOMC_EVENT_STOP(1, GomcProfileEvent::BOX_TORQUE); } -void CalculateEnergy::ResetForce(XYZArray& atomForce, XYZArray& molForce, - uint box) -{ - if(multiParticleEnabled) { +void CalculateEnergy::ResetForce(XYZArray &atomForce, XYZArray &molForce, + uint box) { + if (multiParticleEnabled) { uint length, start; // molecule iterator MoleculeLookup::box_iterator thisMol = molLookup.BoxBegin(box); MoleculeLookup::box_iterator end = molLookup.BoxEnd(box); - while(thisMol != end) { + while (thisMol != end) { length = mols.GetKind(*thisMol).NumAtoms(); start = mols.MolStart(*thisMol); molForce.Set(*thisMol, 0.0, 0.0, 0.0); - for(uint p = start; p < start + length; p++) { + for (uint p = start; p < start + length; p++) { atomForce.Set(p, 0.0, 0.0, 0.0); } thisMol++; @@ -1506,40 +1427,38 @@ void CalculateEnergy::ResetForce(XYZArray& atomForce, XYZArray& molForce, } } -uint CalculateEnergy::NumberOfParticlesInsideBox(uint box) -{ +uint CalculateEnergy::NumberOfParticlesInsideBox(uint box) { uint numberOfAtoms = 0; - for(int k = 0; k < (int) mols.GetKindsCount(); k++) { - MoleculeKind const& thisKind = mols.kinds[k]; + for (int k = 0; k < (int)mols.GetKindsCount(); k++) { + MoleculeKind const &thisKind = mols.kinds[k]; numberOfAtoms += thisKind.NumAtoms() * molLookup.NumKindInBox(k, box); } return numberOfAtoms; } -bool CalculateEnergy::FindMolInCavity(std::vector< std::vector > &mol, - const XYZ& center, const XYZ& cavDim, - const XYZArray& invCav, const uint box, - const uint kind, const uint exRatio) -{ +bool CalculateEnergy::FindMolInCavity(std::vector> &mol, + const XYZ ¢er, const XYZ &cavDim, + const XYZArray &invCav, const uint box, + const uint kind, const uint exRatio) { uint k; mol.clear(); mol.resize(molLookup.GetNumKind()); double maxLength = cavDim.Max(); - if(maxLength <= currentAxes.rCut[box]) { + if (maxLength <= currentAxes.rCut[box]) { CellList::Neighbors n = cellList.EnumerateLocal(center, box); while (!n.Done()) { - if(currentAxes.InCavity(currentCOM.Get(particleMol[*n]), center, cavDim, - invCav, box)) { + if (currentAxes.InCavity(currentCOM.Get(particleMol[*n]), center, cavDim, + invCav, box)) { uint molIndex = particleMol[*n]; - //if molecule can be transfer between boxes - if(!molLookup.IsNoSwap(molIndex)) { + // if molecule can be transfer between boxes + if (!molLookup.IsNoSwap(molIndex)) { k = mols.GetMolKind(molIndex); - bool exist = std::find(mol[k].begin(), mol[k].end(), molIndex) != - mol[k].end(); - if(!exist) + bool exist = + std::find(mol[k].begin(), mol[k].end(), molIndex) != mol[k].end(); + if (!exist) mol[k].push_back(molIndex); } } @@ -1549,14 +1468,15 @@ bool CalculateEnergy::FindMolInCavity(std::vector< std::vector > &mol, MoleculeLookup::box_iterator n = molLookup.BoxBegin(box); MoleculeLookup::box_iterator end = molLookup.BoxEnd(box); while (n != end) { - if(currentAxes.InCavity(currentCOM.Get(*n), center, cavDim, invCav, box)) { + if (currentAxes.InCavity(currentCOM.Get(*n), center, cavDim, invCav, + box)) { uint molIndex = *n; - //if molecule can be transfer between boxes - if(!molLookup.IsNoSwap(molIndex)) { + // if molecule can be transfer between boxes + if (!molLookup.IsNoSwap(molIndex)) { k = mols.GetMolKind(molIndex); - bool exist = std::find(mol[k].begin(), mol[k].end(), molIndex) != - mol[k].end(); - if(!exist) + bool exist = + std::find(mol[k].begin(), mol[k].end(), molIndex) != mol[k].end(); + if (!exist) mol[k].push_back(molIndex); } } @@ -1564,22 +1484,17 @@ bool CalculateEnergy::FindMolInCavity(std::vector< std::vector > &mol, } } - //If the is exRate and more molecule kind in cavity, return true. - if(mol[kind].size() >= exRatio) + // If the is exRate and more molecule kind in cavity, return true. + if (mol[kind].size() >= exRatio) return true; else return false; } -void CalculateEnergy::SingleMoleculeInter(Energy &interEnOld, - Energy &interEnNew, - const double lambdaOldVDW, - const double lambdaNewVDW, - const double lambdaOldCoulomb, - const double lambdaNewCoulomb, - const uint molIndex, - const uint box) const -{ +void CalculateEnergy::SingleMoleculeInter( + Energy &interEnOld, Energy &interEnNew, const double lambdaOldVDW, + const double lambdaNewVDW, const double lambdaOldCoulomb, + const double lambdaNewCoulomb, const uint molIndex, const uint box) const { double tempREnOld = 0.0, tempLJEnOld = 0.0; double tempREnNew = 0.0, tempLJEnNew = 0.0; if (box < BOXES_WITH_U_NB) { @@ -1588,49 +1503,47 @@ void CalculateEnergy::SingleMoleculeInter(Energy &interEnOld, for (uint p = 0; p < length; ++p) { uint atom = start + p; - CellList::Neighbors n = cellList.EnumerateLocal(currentCoords[atom], - box); + CellList::Neighbors n = cellList.EnumerateLocal(currentCoords[atom], box); std::vector nIndex; - //store atom index in neighboring cell + // store atom index in neighboring cell while (!n.Done()) { - if(particleMol[*n] != (int) molIndex) { + if (particleMol[*n] != (int)molIndex) { nIndex.push_back(*n); } n.Next(); } #ifdef _OPENMP -#if GCC_VERSION >= 90000 - #pragma omp parallel for default(none) shared(atom, nIndex, box, \ - lambdaNewCoulomb, lambdaOldCoulomb, lambdaOldVDW, lambdaNewVDW) \ -reduction(+:tempREnOld, tempLJEnOld, tempREnNew, tempLJEnNew) -#else - #pragma omp parallel for default(none) shared(atom, nIndex) \ - reduction(+:tempREnOld, tempLJEnOld, tempREnNew, tempLJEnNew) -#endif +#pragma omp parallel for default(none) shared(nIndex) \ + firstprivate(atom, box, lambdaNewCoulomb, lambdaOldCoulomb, lambdaOldVDW, \ + lambdaNewVDW, num::qqFact) \ + reduction(+ : tempREnOld, tempLJEnOld, tempREnNew, tempLJEnNew) #endif - for(int i = 0; i < (int) nIndex.size(); i++) { + for (int i = 0; i < (int)nIndex.size(); i++) { double distSq = 0.0; XYZ virComponents; if (currentAxes.InRcut(distSq, virComponents, currentCoords, atom, nIndex[i], box)) { - if (electrostatic) { - double qi_qj_fact = particleCharge[atom] * particleCharge[nIndex[i]] * - num::qqFact; + double qi_qj_fact = + particleCharge[atom] * particleCharge[nIndex[i]] * num::qqFact; if (qi_qj_fact != 0.0) { - tempREnNew += forcefield.particles->CalcCoulomb(distSq, particleKind[atom], - particleKind[nIndex[i]], qi_qj_fact, lambdaNewCoulomb, box); - tempREnOld += forcefield.particles->CalcCoulomb(distSq, particleKind[atom], - particleKind[nIndex[i]], qi_qj_fact, lambdaOldCoulomb, box); + tempREnNew += forcefield.particles->CalcCoulomb( + distSq, particleKind[atom], particleKind[nIndex[i]], + qi_qj_fact, lambdaNewCoulomb, box); + tempREnOld += forcefield.particles->CalcCoulomb( + distSq, particleKind[atom], particleKind[nIndex[i]], + qi_qj_fact, lambdaOldCoulomb, box); } } - tempLJEnNew += forcefield.particles->CalcEn(distSq, particleKind[atom], - particleKind[nIndex[i]], lambdaNewVDW); - tempLJEnOld += forcefield.particles->CalcEn(distSq, particleKind[atom], - particleKind[nIndex[i]], lambdaOldVDW); + tempLJEnNew += forcefield.particles->CalcEn( + distSq, particleKind[atom], particleKind[nIndex[i]], + lambdaNewVDW); + tempLJEnOld += forcefield.particles->CalcEn( + distSq, particleKind[atom], particleKind[nIndex[i]], + lambdaOldVDW); } } } @@ -1642,30 +1555,27 @@ reduction(+:tempREnOld, tempLJEnOld, tempREnNew, tempLJEnNew) interEnOld.real = tempREnOld; } -double CalculateEnergy::GetLambdaVDW(uint molA, uint molB, uint box) const -{ +double CalculateEnergy::GetLambdaVDW(uint molA, uint molB, uint box) const { double lambda = 1.0; lambda *= lambdaRef.GetLambdaVDW(molA, box); lambda *= lambdaRef.GetLambdaVDW(molB, box); return lambda; } -double CalculateEnergy::GetLambdaCoulomb(uint molA, uint molB, uint box) const -{ +double CalculateEnergy::GetLambdaCoulomb(uint molA, uint molB, uint box) const { double lambda = 1.0; lambda *= lambdaRef.GetLambdaCoulomb(molA, box); lambda *= lambdaRef.GetLambdaCoulomb(molB, box); - //no need for sq root for inter energy. Always one of the molecules has + // no need for sq root for inter energy. Always one of the molecules has // lambda 1 return lambda; } -//Calculates the change in the TC from adding numChange atoms of a kind +// Calculates the change in the TC from adding numChange atoms of a kind double CalculateEnergy::MoleculeTailChange(const uint box, const uint kind, - const std::vector &kCount, - const double lambdaOld, - const double lambdaNew) const -{ + const std::vector &kCount, + const double lambdaOld, + const double lambdaNew) const { if (box >= BOXES_WITH_U_NB) { return 0.0; } @@ -1673,11 +1583,11 @@ double CalculateEnergy::MoleculeTailChange(const uint box, const uint kind, double tcDiff = 0.0; uint ktot = mols.GetKindsCount(); for (uint i = 0; i < ktot; ++i) { - //We should have only one molecule of fractional kind + // We should have only one molecule of fractional kind double rhoDeltaIJ_2 = 2.0 * (double)(kCount[i]) * currentAxes.volInv[box]; uint index = kind * ktot + i; - tcDiff += (lambdaNew - lambdaOld) * mols.pairEnCorrections[index] * - rhoDeltaIJ_2; + tcDiff += + (lambdaNew - lambdaOld) * mols.pairEnCorrections[index] * rhoDeltaIJ_2; } uint index = kind * ktot + kind; tcDiff += (lambdaNew - lambdaOld) * mols.pairEnCorrections[index] * @@ -1686,14 +1596,13 @@ double CalculateEnergy::MoleculeTailChange(const uint box, const uint kind, return tcDiff; } -//Calculate the change in energy due to lambda +// Calculate the change in energy due to lambda void CalculateEnergy::EnergyChange(Energy *energyDiff, Energy &dUdL_VDW, Energy &dUdL_Coul, const std::vector &lambda_VDW, const std::vector &lambda_Coul, const uint iState, const uint molIndex, - const uint box) const -{ + const uint box) const { if (box >= BOXES_WITH_U_NB) { return; } @@ -1702,8 +1611,8 @@ void CalculateEnergy::EnergyChange(Energy *energyDiff, Energy &dUdL_VDW, uint length = mols.GetKind(molIndex).NumAtoms(); uint start = mols.MolStart(molIndex); uint lambdaSize = lambda_VDW.size(); - double *tempLJEnDiff = new double [lambdaSize]; - double *tempREnDiff = new double [lambdaSize]; + double *tempLJEnDiff = new double[lambdaSize]; + double *tempREnDiff = new double[lambdaSize]; double dudl_VDW = 0.0, dudl_Coul = 0.0; std::fill_n(tempLJEnDiff, lambdaSize, 0.0); std::fill_n(tempREnDiff, lambdaSize, 0.0); @@ -1714,61 +1623,59 @@ void CalculateEnergy::EnergyChange(Energy *energyDiff, Energy &dUdL_VDW, CellList::Neighbors n = cellList.EnumerateLocal(currentCoords[atom], box); std::vector nIndex; - //store atom index in neighboring cell + // store atom index in neighboring cell while (!n.Done()) { - if(particleMol[*n] != (int) molIndex) { + if (particleMol[*n] != (int)molIndex) { nIndex.push_back(*n); } n.Next(); } #if defined _OPENMP && _OPENMP >= 201511 // check if OpenMP version is 4.5 -#if GCC_VERSION >= 90000 - #pragma omp parallel for default(none) shared(atom, lambda_Coul, lambda_VDW, \ - lambdaSize, nIndex, box, iState) \ -reduction(+:dudl_VDW, dudl_Coul, tempREnDiff[:lambdaSize], tempLJEnDiff[:lambdaSize]) -#else - #pragma omp parallel for default(none) shared(atom, lambda_Coul, lambda_VDW, \ - lambdaSize, nIndex) \ -reduction(+:dudl_VDW, dudl_Coul, tempREnDiff[:lambdaSize], tempLJEnDiff[:lambdaSize]) +#pragma omp parallel for default(none) shared(lambda_Coul, lambda_VDW, nIndex) \ + firstprivate(box, atom, iState, lambdaSize, num::qqFact) \ + reduction(+ : dudl_VDW, dudl_Coul, tempREnDiff[ : lambdaSize], \ + tempLJEnDiff[ : lambdaSize]) #endif -#endif - for(int i = 0; i < (int) nIndex.size(); i++) { + for (int i = 0; i < (int)nIndex.size(); i++) { double distSq = 0.0; XYZ virComponents; - if(currentAxes.InRcut(distSq, virComponents, currentCoords, atom, - nIndex[i], box)) { + if (currentAxes.InRcut(distSq, virComponents, currentCoords, atom, + nIndex[i], box)) { double qi_qj_fact = 0.0, energyOldCoul = 0.0; - //Calculate the energy of current state - double energyOldVDW = forcefield.particles->CalcEn(distSq, particleKind[atom], - particleKind[nIndex[i]], - lambda_VDW[iState]); - //Calculate du/dl in VDW for current state + // Calculate the energy of current state + double energyOldVDW = forcefield.particles->CalcEn( + distSq, particleKind[atom], particleKind[nIndex[i]], + lambda_VDW[iState]); + // Calculate du/dl in VDW for current state dudl_VDW += forcefield.particles->CalcdEndL(distSq, particleKind[atom], - particleKind[nIndex[i]], lambda_VDW[iState]); + particleKind[nIndex[i]], + lambda_VDW[iState]); - if(electrostatic) { - qi_qj_fact = particleCharge[atom] * particleCharge[nIndex[i]] * - num::qqFact; + if (electrostatic) { + qi_qj_fact = + particleCharge[atom] * particleCharge[nIndex[i]] * num::qqFact; if (qi_qj_fact != 0.0) { - energyOldCoul = forcefield.particles->CalcCoulomb(distSq, particleKind[atom], - particleKind[nIndex[i]], qi_qj_fact, - lambda_Coul[iState], box); - //Calculate du/dl in Coulomb for current state. - dudl_Coul += forcefield.particles->CalcCoulombdEndL(distSq, particleKind[atom], - particleKind[nIndex[i]], qi_qj_fact, - lambda_Coul[iState], box); + energyOldCoul = forcefield.particles->CalcCoulomb( + distSq, particleKind[atom], particleKind[nIndex[i]], qi_qj_fact, + lambda_Coul[iState], box); + // Calculate du/dl in Coulomb for current state. + dudl_Coul += forcefield.particles->CalcCoulombdEndL( + distSq, particleKind[atom], particleKind[nIndex[i]], qi_qj_fact, + lambda_Coul[iState], box); } } - for(int s = 0; s < (int) lambdaSize; s++) { - //Calculate the energy of other state - tempLJEnDiff[s] += forcefield.particles->CalcEn(distSq, particleKind[atom], - particleKind[nIndex[i]], lambda_VDW[s]); + for (int s = 0; s < (int)lambdaSize; s++) { + // Calculate the energy of other state + tempLJEnDiff[s] += forcefield.particles->CalcEn( + distSq, particleKind[atom], particleKind[nIndex[i]], + lambda_VDW[s]); tempLJEnDiff[s] += -energyOldVDW; - if(electrostatic && qi_qj_fact != 0.0) { - tempREnDiff[s] += forcefield.particles->CalcCoulomb(distSq, particleKind[atom], - particleKind[nIndex[i]], qi_qj_fact, lambda_Coul[s], box); + if (electrostatic && qi_qj_fact != 0.0) { + tempREnDiff[s] += forcefield.particles->CalcCoulomb( + distSq, particleKind[atom], particleKind[nIndex[i]], qi_qj_fact, + lambda_Coul[s], box); tempREnDiff[s] += -energyOldCoul; } } @@ -1778,62 +1685,65 @@ reduction(+:dudl_VDW, dudl_Coul, tempREnDiff[:lambdaSize], tempLJEnDiff[:lambdaS dUdL_VDW.inter = dudl_VDW; dUdL_Coul.real = dudl_Coul; - for(int s = 0; s < (int) lambdaSize; s++) { + for (int s = 0; s < (int)lambdaSize; s++) { energyDiff[s].inter += tempLJEnDiff[s]; energyDiff[s].real += tempREnDiff[s]; } - delete [] tempLJEnDiff; - delete [] tempREnDiff; + delete[] tempLJEnDiff; + delete[] tempREnDiff; if (forcefield.useLRC) { - //Need to calculate change in LRC + // Need to calculate change in LRC ChangeLRC(energyDiff, dUdL_VDW, lambda_VDW, iState, molIndex, box); } - //Need to calculate change in self + // Need to calculate change in self calcEwald->ChangeSelf(energyDiff, dUdL_Coul, lambda_Coul, iState, molIndex, box); - //Need to calculate change in correction + // Need to calculate change in correction calcEwald->ChangeCorrection(energyDiff, dUdL_Coul, lambda_Coul, iState, molIndex, box); - //Need to calculate change in Reciprocal + // Need to calculate change in Reciprocal calcEwald->ChangeRecip(energyDiff, dUdL_Coul, lambda_Coul, iState, molIndex, box); GOMC_EVENT_STOP(1, GomcProfileEvent::FREE_ENERGY); } -//Calculate the change in LRC for each state +// Calculate the change in LRC for each state void CalculateEnergy::ChangeLRC(Energy *energyDiff, Energy &dUdL_VDW, const std::vector &lambda_VDW, const uint iState, const uint molIndex, - const uint box) const -{ - //Get the kind and lambda value + const uint box) const { + // Get the kind and lambda value uint fk = mols.GetMolKind(molIndex); double lambda_istate = lambda_VDW[iState]; - //Add the LRC for fractional molecule - for(size_t s = 0; s < lambda_VDW.size(); s++) { + // Add the LRC for fractional molecule + for (size_t s = 0; s < lambda_VDW.size(); s++) { double lambdaVDW = lambda_VDW[s]; for (uint i = 0; i < mols.GetKindsCount(); ++i) { uint molNum = molLookup.NumKindInBox(i, box); - if(i == fk) { + if (i == fk) { --molNum; // We have one less molecule (it is fractional molecule) } - double rhoDeltaIJ_2 = 2.0 * (double)(molNum) * currentAxes.volInv[box]; - energyDiff[s].tc += mols.pairEnCorrections[fk * mols.GetKindsCount() + i] * - rhoDeltaIJ_2 * (lambdaVDW - lambda_istate); - if(s == iState) { - //Calculate du/dl in VDW LRC for current state - dUdL_VDW.tc += mols.pairEnCorrections[fk * mols.GetKindsCount() + i] * - rhoDeltaIJ_2; + double rhoDeltaIJ_2 = 2.0 * (double)(molNum)*currentAxes.volInv[box]; + energyDiff[s].tailCorrection += + mols.pairEnCorrections[fk * mols.GetKindsCount() + i] * rhoDeltaIJ_2 * + (lambdaVDW - lambda_istate); + if (s == iState) { + // Calculate du/dl in VDW LRC for current state + dUdL_VDW.tailCorrection += + mols.pairEnCorrections[fk * mols.GetKindsCount() + i] * + rhoDeltaIJ_2; } } - energyDiff[s].tc += mols.pairEnCorrections[fk * mols.GetKindsCount() + fk] * - currentAxes.volInv[box] * (lambdaVDW - lambda_istate); - if(s == iState) { - //Calculate du/dl in VDW LRC for current state - dUdL_VDW.tc += mols.pairEnCorrections[fk * mols.GetKindsCount() + fk] * - currentAxes.volInv[box]; + energyDiff[s].tailCorrection += + mols.pairEnCorrections[fk * mols.GetKindsCount() + fk] * + currentAxes.volInv[box] * (lambdaVDW - lambda_istate); + if (s == iState) { + // Calculate du/dl in VDW LRC for current state + dUdL_VDW.tailCorrection += + mols.pairEnCorrections[fk * mols.GetKindsCount() + fk] * + currentAxes.volInv[box]; } } } diff --git a/src/CalculateEnergy.h b/src/CalculateEnergy.h index 835b4673e..c748224e1 100644 --- a/src/CalculateEnergy.h +++ b/src/CalculateEnergy.h @@ -1,20 +1,19 @@ -/******************************************************************************* -GPU OPTIMIZED MONTE CARLO (GOMC) 2.70 -Copyright (C) 2018 GOMC Group -A copy of the GNU General Public License can be found in the COPYRIGHT.txt -along with this program, also can be found at . -********************************************************************************/ -#ifndef CALCULATEENERGY_H -#define CALCULATEENERGY_H +/****************************************************************************** +GPU OPTIMIZED MONTE CARLO (GOMC) Copyright (C) GOMC Group +A copy of the MIT License can be found in License.txt with this program or at +. +******************************************************************************/ +#ifndef CALCULATE_ENERGY_H +#define CALCULATE_ENERGY_H + +#include #include "BasicTypes.h" +#include "CellList.h" #include "EnergyTypes.h" -#include "EwaldCached.h" #include "Ewald.h" +#include "EwaldCached.h" #include "NoEwald.h" -#include "CellList.h" - -#include // // CalculateEnergy.h @@ -42,50 +41,41 @@ class XYZArray; class BoxDimensions; class Lambda; -namespace cbmc -{ +namespace cbmc { class TrialMol; } -class CalculateEnergy -{ +class CalculateEnergy { public: - CalculateEnergy(StaticVals & stat, System & sys); + CalculateEnergy(StaticVals &stat, System &sys); - void Init(System & sys); + void Init(System &sys); //! Calculates total energy/virial of all boxes in the system - SystemPotential SystemTotal() ; + SystemPotential SystemTotal(); //! Calculates total energy/virial of a single box in the system - SystemPotential BoxInter(SystemPotential potential, - XYZArray const& coords, - BoxDimensions const& boxAxes, - const uint box); + SystemPotential BoxInter(SystemPotential potential, XYZArray const &coords, + BoxDimensions const &boxAxes, const uint box); //! Calculates force of a single box in the system - SystemPotential BoxForce(SystemPotential potential, - XYZArray const& coords, - XYZArray& atomForce, - XYZArray& molForce, - BoxDimensions const& boxAxes, - const uint box); + SystemPotential BoxForce(SystemPotential potential, XYZArray const &coords, + XYZArray &atomForce, XYZArray &molForce, + BoxDimensions const &boxAxes, const uint box); //! Calculate force and virial for the box Virial VirialCalc(const uint box); //! Set the force for atom and mol to zero for box - void ResetForce(XYZArray& atomForce, XYZArray& molForce, uint box); - + void ResetForce(XYZArray &atomForce, XYZArray &molForce, uint box); //! Calculates intermolecule energy of all boxes in the system //! @param potential Copy of current energy structure to append result to //! @param coords Particle coordinates to evaluate for //! @param boxAxes Box Dimensions to evaluate in //! @return System potential assuming no molecule changes - SystemPotential SystemInter(SystemPotential potential, - XYZArray const& coords, - BoxDimensions const& boxAxes) ; + SystemPotential SystemInter(SystemPotential potential, XYZArray const &coords, + BoxDimensions const &boxAxes); //! Calculates intermolecular energy (LJ and coulomb) of a molecule //! were it at molCoords. @@ -96,7 +86,7 @@ class CalculateEnergy //! @param newCOM (optional) If COM has changed for new coordinate, //! allows for that to be considered. bool MoleculeInter(Intermolecular &inter_LJ, Intermolecular &inter_coulomb, - XYZArray const& molCoords, const uint molIndex, + XYZArray const &molCoords, const uint molIndex, const uint box) const; //! Calculates Nonbonded intra energy (LJ and coulomb )for @@ -107,12 +97,9 @@ class CalculateEnergy //! @param partIndex Index of particle within the molecule //! @param box Index of box molecule is in //! @param trials Number of trials to loop over in position array. (cbmc) - void ParticleNonbonded(double* inter, const cbmc::TrialMol& trialMol, - XYZArray const& trialPos, - const uint partIndex, - const uint box, - const uint trials) const; - + void ParticleNonbonded(double *inter, const cbmc::TrialMol &trialMol, + XYZArray const &trialPos, const uint partIndex, + const uint box, const uint trials) const; //! Calculates Nonbonded inter energy (LJ and coulomb)for //! candidate positions @@ -122,173 +109,156 @@ class CalculateEnergy //! @param molIndex Index of molecule //! @param box Index of box molecule is in //! @param trials Number of trials to loop over in position array. (cbmc) - void ParticleInter(double* en, double *real, - XYZArray const& trialPos, - bool* overlap, - const uint partIndex, - const uint molIndex, - const uint box, - const uint trials) const; - + void ParticleInter(double *en, double *real, XYZArray const &trialPos, + bool *overlap, const uint partIndex, const uint molIndex, + const uint box, const uint trials) const; //! Calculates change in the ENergyTC from adding numChange atoms of a kind //! @param box Index of box under consideration //! @param kind Kind of particle being added or removed //! @param add If removed: false (sign=-1); if added: true (sign=+1) - Intermolecular MoleculeTailChange(const uint box, - const uint kind, + Intermolecular MoleculeTailChange(const uint box, const uint kind, const bool add) const; //! Calculates change in the Virial TC from adding numChange atoms of a kind //! @param box Index of box under consideration //! @param kind Kind of particle being added or removed //! @param add If removed: false (sign=-1); if added: true (sign=+1) - Intermolecular MoleculeTailVirChange(const uint box, - const uint kind, + Intermolecular MoleculeTailVirChange(const uint box, const uint kind, const bool add) const; //! Calculates the change in the TC from changing the lambdaOld -> lambdaNew //! @param box Index of box under consideration //! @param kind Kind of particle being transformed in lambda double MoleculeTailChange(const uint box, const uint kind, - const std::vector &kCount, + const std::vector &kCount, const double lambdaOld, const double lambdaNew) const; //! Calculates intramolecular energy of a full molecule void MoleculeIntra(const uint molIndex, const uint box, double *bondEn) const; - //used in molecule exchange for calculating bonded and intraNonbonded energy + // used in molecule exchange for calculating bonded and intraNonbonded energy Energy MoleculeIntra(cbmc::TrialMol const &mol) const; - //! Calculates Nonbonded 1_3 intramolecule energy of a full molecule - //for Martini forcefield + // for Martini forcefield double IntraEnergy_1_3(const double distSq, const uint atom1, const uint atom2, const uint molIndex) const; //! Calculates Nonbonded 1_4 intramolecule energy of a full molecule - //for Martini forcefield + // for Martini forcefield double IntraEnergy_1_4(const double distSq, const uint atom1, const uint atom2, const uint molIndex) const; //! Calculate Torque - void CalculateTorque(std::vector& moleculeIndex, - XYZArray const& coordinates, - XYZArray const& com, - XYZArray const& atomForce, - XYZArray const& atomForceRec, - XYZArray& molTorque, - const uint box); - - //Finding the molecule inside cavity using geometric center + void CalculateTorque(std::vector &moleculeIndex, + XYZArray const &coordinates, XYZArray const &com, + XYZArray const &atomForce, XYZArray const &atomForceRec, + XYZArray &molTorque, const uint box); + + // Finding the molecule inside cavity using geometric center // and store the molecule Index. - bool FindMolInCavity(std::vector< std::vector > &mol, const XYZ& center, - const XYZ& cavDim, const XYZArray& invCav, + bool FindMolInCavity(std::vector> &mol, const XYZ ¢er, + const XYZ &cavDim, const XYZArray &invCav, const uint box, const uint kind, const uint exRatio); - //!Calculates energy corrections for the box + //! Calculates energy corrections for the box double EnergyCorrection(const uint box, const uint *kCount) const; - //Calculate inter energy for single molecule in the system. + // Calculate inter energy for single molecule in the system. void SingleMoleculeInter(Energy &interEnOld, Energy &interEnNew, - const double lambdaOldVDW, - const double lambdaNewVDW, + const double lambdaOldVDW, const double lambdaNewVDW, const double lambdaOldCoulomb, - const double lambdaNewCoulomb, - const uint molIndex, const uint box) const; + const double lambdaNewCoulomb, const uint molIndex, + const uint box) const; - //Calculate the change in energy due to lambda + // Calculate the change in energy due to lambda void EnergyChange(Energy *energyDiff, Energy &dUdL_VDW, Energy &dUdL_Coul, const std::vector &lambda_VDW, - const std::vector &lambda_Coul, - const uint iState, const uint molIndex, - const uint box) const; -private: + const std::vector &lambda_Coul, const uint iState, + const uint molIndex, const uint box) const; +private: //! Calculates full TC energy for one box in current system - void EnergyCorrection(SystemPotential& pot, BoxDimensions const& boxAxes, + void EnergyCorrection(SystemPotential &pot, BoxDimensions const &boxAxes, const uint box) const; //! Calculates full TC virial for one box in current system - void VirialCorrection(Virial& virial, BoxDimensions const& boxAxes, + void VirialCorrection(Virial &virial, BoxDimensions const &boxAxes, const uint box) const; - //! Calculates bond vectors of a full molecule, stores them in vecs - void BondVectors(XYZArray & vecs, - MoleculeKind const& molKind, - const uint molIndex, - const uint box) const; + void BondVectors(XYZArray &vecs, MoleculeKind const &molKind, + const uint molIndex, const uint box) const; //! Calculates bond vectors using pos, stores them in vecs - void BondVectors(XYZArray & vecs, cbmc::TrialMol const &mol, - std::vector & bondExist, - MoleculeKind const& molKind) const; + void BondVectors(XYZArray &vecs, cbmc::TrialMol const &mol, + std::vector &bondExist, + MoleculeKind const &molKind) const; //! Calculates bond stretch intramolecular energy of a full molecule - void MolBond(double & energy, MoleculeKind const& molKind, - XYZArray const& vecs, const uint molIndex, const uint box) const; + void MolBond(double &energy, MoleculeKind const &molKind, + XYZArray const &vecs, const uint molIndex, const uint box) const; //! Calculates bond stretch intramolecular energy of a non-complete molecule - void MolBond(double & energy, cbmc::TrialMol const &mol, XYZArray const& vecs, - std::vector const & bondExist, - MoleculeKind const& molKind) const; + void MolBond(double &energy, cbmc::TrialMol const &mol, XYZArray const &vecs, + std::vector const &bondExist, + MoleculeKind const &molKind) const; //! Calculates angular bend intramolecular energy of a full molecule - void MolAngle(double & energy, MoleculeKind const& molKind, - XYZArray const& vecs, const uint box) const; + void MolAngle(double &energy, MoleculeKind const &molKind, + XYZArray const &vecs, const uint box) const; //! Calculates angular bend intramolecular energy of a non-complete molecule - void MolAngle(double & energy, cbmc::TrialMol const &mol, XYZArray const& vecs, - std::vector const & bondExist, - MoleculeKind const& molKind) const; + void MolAngle(double &energy, cbmc::TrialMol const &mol, XYZArray const &vecs, + std::vector const &bondExist, + MoleculeKind const &molKind) const; //! Calculates dihedral torsion intramolecular energy of a full molecule - void MolDihedral(double & energy, MoleculeKind const& molKind, - XYZArray const& vecs, const uint box) const; + void MolDihedral(double &energy, MoleculeKind const &molKind, + XYZArray const &vecs, const uint box) const; - //! Calculates dihedral torsion intramolecular energy of a non-complete molecule - void MolDihedral(double & energy, cbmc::TrialMol const &mol, XYZArray const& vecs, - std::vector const & bondExist, - MoleculeKind const& molKind) const; + //! Calculates dihedral torsion intramolecular energy of a non-complete + //! molecule + void MolDihedral(double &energy, cbmc::TrialMol const &mol, + XYZArray const &vecs, std::vector const &bondExist, + MoleculeKind const &molKind) const; //! Calculates Nonbonded 1_N intramolecule energy of a full molecule - void MolNonbond(double & energy, MoleculeKind const& molKind, + void MolNonbond(double &energy, MoleculeKind const &molKind, const uint molIndex, const uint box) const; //! Calculates Nonbonded 1_N intramolecule energy of a non-complete molecule - void MolNonbond(double & energy, cbmc::TrialMol const &mol, - MoleculeKind const& molKind) const; + void MolNonbond(double &energy, cbmc::TrialMol const &mol, + MoleculeKind const &molKind) const; //! Calculates Nonbonded 1_4 intramolecule energy of a full molecule - void MolNonbond_1_4(double & energy, MoleculeKind const& molKind, + void MolNonbond_1_4(double &energy, MoleculeKind const &molKind, const uint molIndex, const uint box) const; //! Calculates Nonbonded 1_4 intramolecule energy of a non-complete molecule - void MolNonbond_1_4(double & energy, cbmc::TrialMol const &mol, - MoleculeKind const& molKind) const; + void MolNonbond_1_4(double &energy, cbmc::TrialMol const &mol, + MoleculeKind const &molKind) const; //! Calculates Nonbonded 1_3 intramolecule energy of a full molecule - //for Martini forcefield - void MolNonbond_1_3(double & energy, MoleculeKind const& molKind, + // for Martini forcefield + void MolNonbond_1_3(double &energy, MoleculeKind const &molKind, const uint molIndex, const uint box) const; //! Calculates Nonbonded 1_3 intramolecule energy of a non-complete molecule - //for Martini forcefield - void MolNonbond_1_3(double & energy, cbmc::TrialMol const &mol, - MoleculeKind const& molKind) const; + // for Martini forcefield + void MolNonbond_1_3(double &energy, cbmc::TrialMol const &mol, + MoleculeKind const &molKind) const; - //Calculate the change in LRC for each state + // Calculate the change in LRC for each state void ChangeLRC(Energy *energyDiff, Energy &dUdL_VDW, - const std::vector &lambda_VDW, - const uint iState, const uint molIndex, - const uint box) const; + const std::vector &lambda_VDW, const uint iState, + const uint molIndex, const uint box) const; //! For particles in main coordinates array determines if they belong //! to same molecule, using internal arrays. - bool SameMolecule(const uint p1, const uint p2) const - { - //We don't calculate the energy between two atoms of same molecule + bool SameMolecule(const uint p1, const uint p2) const { + // We don't calculate the energy between two atoms of same molecule uint pair1 = particleMol[p1]; uint pair2 = particleMol[p2]; return (pair1 == pair2); @@ -298,15 +268,14 @@ class CalculateEnergy double GetLambdaCoulomb(uint molA, uint molB, uint box) const; uint NumberOfParticlesInsideBox(uint box); - - const Forcefield& forcefield; - const Molecules& mols; - const Coordinates& currentCoords; - const COM& currentCOM; + const Forcefield &forcefield; + const Molecules &mols; + const Coordinates ¤tCoords; + const COM ¤tCOM; const Ewald *calcEwald; - const Lambda& lambdaRef; - XYZArray& atomForceRef; - XYZArray& molForceRef; + const Lambda &lambdaRef; + XYZArray &atomForceRef; + XYZArray &molForceRef; bool multiParticleEnabled; bool electrostatic, ewald; @@ -318,9 +287,9 @@ class CalculateEnergy std::vector particleIndex; // stores charge for each global atom idx std::vector particleCharge; - const MoleculeLookup& molLookup; - const BoxDimensions& currentAxes; - const CellList& cellList; + const MoleculeLookup &molLookup; + const BoxDimensions ¤tAxes; + const CellList &cellList; }; -#endif /*ENERGY_H*/ +#endif /*CALCULATE_ENERGY_H*/ diff --git a/src/CellList.cpp b/src/CellList.cpp index 85b90d47e..8560d0730 100644 --- a/src/CellList.cpp +++ b/src/CellList.cpp @@ -1,41 +1,38 @@ -/******************************************************************************* -GPU OPTIMIZED MONTE CARLO (GOMC) 2.70 -Copyright (C) 2018 GOMC Group -A copy of the GNU General Public License can be found in the COPYRIGHT.txt -along with this program, also can be found at . -********************************************************************************/ +/****************************************************************************** +GPU OPTIMIZED MONTE CARLO (GOMC) Copyright (C) GOMC Group +A copy of the MIT License can be found in License.txt with this program or at +. +******************************************************************************/ #include "CellList.h" + +#include + #include "BoxDimensions.h" #include "BoxDimensionsNonOrth.h" +#include "MoleculeLookup.h" #include "Molecules.h" #include "XYZArray.h" -#include "MoleculeLookup.h" - -#include const int CellList::END_CELL; -CellList::CellList(const Molecules& mols, BoxDimensions& dims) - : mols(&mols) -{ +CellList::CellList(const Molecules &mols, BoxDimensions &dims) : mols(&mols) { dimensions = &dims; isBuilt = false; - for(uint b = 0; b < BOX_TOTAL; b++) { + for (uint b = 0; b < BOX_TOTAL; b++) { edgeCells[b][0] = edgeCells[b][1] = edgeCells[b][2] = 0; } } -CellList::CellList(const CellList & other) : mols(other.mols) -{ +CellList::CellList(const CellList &other) : mols(other.mols) { dimensions = other.dimensions; isBuilt = true; - for(uint b = 0; b < BOX_TOTAL; b++) { + for (uint b = 0; b < BOX_TOTAL; b++) { edgeCells[b][0] = other.edgeCells[b][0]; edgeCells[b][1] = other.edgeCells[b][1]; edgeCells[b][2] = other.edgeCells[b][2]; } - for(uint b = 0; b < BOX_TOTAL; b++) { + for (uint b = 0; b < BOX_TOTAL; b++) { RebuildNeighbors(b); } @@ -45,63 +42,62 @@ CellList::CellList(const CellList & other) : mols(other.mols) list[i] = other.list[i]; } - for(uint b = 0; b < BOX_TOTAL; b++) { + for (uint b = 0; b < BOX_TOTAL; b++) { for (size_t i = 0; i < other.neighbors[b].size(); i++) { neighbors[b][i] = other.neighbors[b][i]; } } - for(uint b = 0; b < BOX_TOTAL; b++) { + for (uint b = 0; b < BOX_TOTAL; b++) { for (size_t i = 0; i < other.head[b].size(); i++) { head[b][i] = other.head[b][i]; } } - //neighbors(other.neighbors); - //head(other.head); + // neighbors(other.neighbors); + // head(other.head); } - -void CellList::SetCutoff() -{ - for(uint b = 0; b < BOX_TOTAL; b++) { +void CellList::SetCutoff() { + for (uint b = 0; b < BOX_TOTAL; b++) { cutoff[b] = dimensions->rCut[b]; } } -bool CellList::IsExhaustive() const -{ +bool CellList::IsExhaustive() const { std::vector particles(list); - for(int b = 0; b < BOX_TOTAL; ++b) { + for (int b = 0; b < BOX_TOTAL; ++b) { particles.insert(particles.end(), head[b].begin(), head[b].end()); } - particles.erase(std::remove(particles.begin(), particles.end(), -1), particles.end()); + particles.erase(std::remove(particles.begin(), particles.end(), -1), + particles.end()); std::sort(particles.begin(), particles.end()); - for(int i = 0; i < (int) particles.size(); ++i) { - if (i != particles[i]) return false; + for (int i = 0; i < (int)particles.size(); ++i) { + if (i != particles[i]) + return false; } return true; } -void CellList::RemoveMol(const int molIndex, const int box, const XYZArray& pos) -{ +void CellList::RemoveMol(const int molIndex, const int box, + const XYZArray &pos) { // For each atom in molecule int p = mols->MolStart(molIndex); int end = mols->MolEnd(molIndex); - while(p != end) { + while (p != end) { int cell = PositionToCell(pos[p], box); int at = head[box][cell]; - //If particle we're looking for is at head of list assign its - //pointed at index (should be -1) to head.... this is the case - //for removing the head molecule in the cell, which is often when - //we're removing the last molecule/particle from a particular cell. + // If particle we're looking for is at head of list assign its + // pointed at index (should be -1) to head.... this is the case + // for removing the head molecule in the cell, which is often when + // we're removing the last molecule/particle from a particular cell. // - //If particle isn't at the head of the list, traverse links to find it, - //relinking once found. + // If particle isn't at the head of the list, traverse links to find it, + // relinking once found. if (at == p) { head[box][cell] = list[p]; } else { - while(at != END_CELL) { + while (at != END_CELL) { if (list[at] == p) { list[at] = list[p]; break; @@ -113,39 +109,37 @@ void CellList::RemoveMol(const int molIndex, const int box, const XYZArray& pos) } } -void CellList::AddMol(const int molIndex, const int box, const XYZArray& pos) -{ +void CellList::AddMol(const int molIndex, const int box, const XYZArray &pos) { // For each atom in molecule int p = mols->MolStart(molIndex); int end = mols->MolEnd(molIndex); - //Note: GridAll assigns everything to END_CELL + // Note: GridAll assigns everything to END_CELL // so list should point to that // if this is the first particle in a particular cell. - while(p != end) { - int cell = PositionToCell(pos[p], box); + while (p != end) { + int cell = PositionToCell(pos[p], box); #ifndef NDEBUG - if(cell >= static_cast(head[box].size())) { - std::cout << "CellList.cpp:129: box " << box << ", pos out of cell: " << pos[p] - << std::endl; + if (cell >= static_cast(head[box].size())) { + std::cout << "CellList.cpp:129: box " << box + << ", pos out of cell: " << pos[p] << std::endl; std::cout << "AxisDimensions: " << dimensions->GetAxis(box) << std::endl; } #endif - //Make the current head index the index the new head points at. + // Make the current head index the index the new head points at. list[p] = head[box][cell]; - //Assign the new head as our particle index + // Assign the new head as our particle index head[box][cell] = p; ++p; } } // Resize all boxes to match current axes -void CellList::ResizeGrid(const BoxDimensions& dims) -{ - for(uint b = 0; b < BOX_TOTAL; ++b) { +void CellList::ResizeGrid(const BoxDimensions &dims) { + for (uint b = 0; b < BOX_TOTAL; ++b) { XYZ sides = dims.axis[b]; bool rebuild = false; - int* eCells = edgeCells[b]; + int *eCells = edgeCells[b]; int oldCells = eCells[0]; eCells[0] = std::max((int)floor(sides.x / cutoff[b]), 3); cellSize[b].x = sides.x / eCells[0]; @@ -169,11 +163,10 @@ void CellList::ResizeGrid(const BoxDimensions& dims) } // Resize one boxes to match current axes -void CellList::ResizeGridBox(const BoxDimensions& dims, const uint b) -{ +void CellList::ResizeGridBox(const BoxDimensions &dims, const uint b) { XYZ sides = dims.axis[b]; bool rebuild = false; - int* eCells = edgeCells[b]; + int *eCells = edgeCells[b]; int oldCells = eCells[0]; eCells[0] = std::max((int)floor(sides.x / cutoff[b]), 3); cellSize[b].x = sides.x / eCells[0]; @@ -195,9 +188,8 @@ void CellList::ResizeGridBox(const BoxDimensions& dims, const uint b) isBuilt = true; } -void CellList::RebuildNeighbors(int b) -{ - int* eCells = edgeCells[b]; +void CellList::RebuildNeighbors(int b) { + int *eCells = edgeCells[b]; int nCells = eCells[0] * eCells[1] * eCells[2]; head[b].resize(nCells); neighbors[b].resize(nCells); @@ -214,11 +206,9 @@ void CellList::RebuildNeighbors(int b) for (int dz = -1; dz <= 1; ++dz) { // Cache adjacent cells, wrapping if needed neighbors[b][cell].push_back( - ((x + dx + eCells[0]) % eCells[0]) * - eCells[2] * eCells[1] + - ((y + dy + eCells[1]) % eCells[1]) * - eCells[2] + - ((z + dz + eCells[2]) % eCells[2])); + ((x + dx + eCells[0]) % eCells[0]) * eCells[2] * eCells[1] + + ((y + dy + eCells[1]) % eCells[1]) * eCells[2] + + ((z + dz + eCells[2]) % eCells[2])); } } } @@ -227,15 +217,13 @@ void CellList::RebuildNeighbors(int b) } } -void CellList::GridAll(BoxDimensions& dims, const XYZArray& pos, - const MoleculeLookup& lookup) -{ +void CellList::GridAll(BoxDimensions &dims, const XYZArray &pos, + const MoleculeLookup &lookup) { dimensions = &dims; list.resize(pos.Count()); ResizeGrid(dims); for (int b = 0; b < BOX_TOTAL; ++b) { - head[b].assign(edgeCells[b][0] * edgeCells[b][1] * - edgeCells[b][2], + head[b].assign(edgeCells[b][0] * edgeCells[b][1] * edgeCells[b][2], END_CELL); MoleculeLookup::box_iterator it = lookup.BoxBegin(b), end = lookup.BoxEnd(b); @@ -248,16 +236,13 @@ void CellList::GridAll(BoxDimensions& dims, const XYZArray& pos, } } -void CellList::GridBox(BoxDimensions& dims, const XYZArray& pos, - const MoleculeLookup& lookup, const uint b) -{ +void CellList::GridBox(BoxDimensions &dims, const XYZArray &pos, + const MoleculeLookup &lookup, const uint b) { dimensions = &dims; list.resize(pos.Count()); ResizeGridBox(dims, b); - head[b].assign(edgeCells[b][0] * edgeCells[b][1] * - edgeCells[b][2], END_CELL); - MoleculeLookup::box_iterator it = lookup.BoxBegin(b), - end = lookup.BoxEnd(b); + head[b].assign(edgeCells[b][0] * edgeCells[b][1] * edgeCells[b][2], END_CELL); + MoleculeLookup::box_iterator it = lookup.BoxBegin(b), end = lookup.BoxEnd(b); // For each molecule per box while (it != end) { @@ -266,54 +251,48 @@ void CellList::GridBox(BoxDimensions& dims, const XYZArray& pos, } } - -CellList::Pairs CellList::EnumeratePairs(int box) const -{ +CellList::Pairs CellList::EnumeratePairs(int box) const { return CellList::Pairs(*this, box); } void CellList::GetCellListNeighbor(uint box, int coordinateSize, - std::vector &cellVector, std::vector &cellStartIndex, - std::vector &mapParticleToCell) const -{ + std::vector &cellVector, + std::vector &cellStartIndex, + std::vector &mapParticleToCell) const { cellVector.resize(coordinateSize); cellStartIndex.resize(head[box].size()); mapParticleToCell.resize(coordinateSize); int vector_index = 0; - for(size_t cell = 0; cell < head[box].size(); cell++) { + for (size_t cell = 0; cell < head[box].size(); cell++) { cellStartIndex[cell] = vector_index; int particleIndex = head[box][cell]; - while(particleIndex != END_CELL) { + while (particleIndex != END_CELL) { cellVector[vector_index] = particleIndex; mapParticleToCell[particleIndex] = cell; vector_index++; particleIndex = list[particleIndex]; } // we are going to sort particles in each cell for better memory access - std::sort(cellVector.begin() + cellStartIndex[cell], cellVector.begin() + vector_index); + std::sort(cellVector.begin() + cellStartIndex[cell], + cellVector.begin() + vector_index); } // push one last cellStartIndex for the last cell cellStartIndex.push_back(vector_index); - // in case there are two boxes we need to remove the extra space allocated here + // in case there are two boxes we need to remove the extra space allocated + // here cellVector.resize(vector_index); } -std::vector > CellList::GetNeighborList(uint box) const -{ +std::vector> CellList::GetNeighborList(uint box) const { return neighbors[box]; } - -bool CellList::CompareCellList(CellList & other, int coordinateSize) -{ - - +bool CellList::CompareCellList(CellList &other, int coordinateSize) { std::vector cellVector, cellStartIndex, mapParticleToCell; std::vector otherCellVector, otherCellStartIndex, otherMapParticleToCell; - for(uint box = 0; box < BOX_TOTAL; box++) { - + for (uint box = 0; box < BOX_TOTAL; box++) { cellVector.resize(coordinateSize); cellStartIndex.resize(head[box].size()); mapParticleToCell.resize(coordinateSize); @@ -323,12 +302,12 @@ bool CellList::CompareCellList(CellList & other, int coordinateSize) otherMapParticleToCell.resize(coordinateSize); } - for(uint box = 0; box < BOX_TOTAL; box++) { + for (uint box = 0; box < BOX_TOTAL; box++) { int vector_index = 0; - for(size_t cell = 0; cell < head[box].size(); cell++) { + for (size_t cell = 0; cell < head[box].size(); cell++) { cellStartIndex[cell] = vector_index; int particleIndex = head[box][cell]; - while(particleIndex != END_CELL) { + while (particleIndex != END_CELL) { cellVector[vector_index] = particleIndex; mapParticleToCell[particleIndex] = cell; vector_index++; @@ -337,13 +316,12 @@ bool CellList::CompareCellList(CellList & other, int coordinateSize) } } - for(uint box = 0; box < BOX_TOTAL; box++) { - + for (uint box = 0; box < BOX_TOTAL; box++) { int vector_index = 0; - for(size_t cell = 0; cell < other.head[box].size(); cell++) { + for (size_t cell = 0; cell < other.head[box].size(); cell++) { otherCellStartIndex[cell] = vector_index; int particleIndex = other.head[box][cell]; - while(particleIndex != END_CELL) { + while (particleIndex != END_CELL) { otherCellVector[vector_index] = particleIndex; otherMapParticleToCell[particleIndex] = cell; vector_index++; @@ -352,9 +330,8 @@ bool CellList::CompareCellList(CellList & other, int coordinateSize) } } - - if(list.size() == other.list.size()) { - for(size_t i = 0; i < list.size(); i++) { + if (list.size() == other.list.size()) { + for (size_t i = 0; i < list.size(); i++) { if (list[i] != other.list[i]) std::cout << "List objects are different" << std::endl; } @@ -370,18 +347,14 @@ bool CellList::CompareCellList(CellList & other, int coordinateSize) return true; } -void CellList::PrintList() -{ - - for(size_t i = 0; i < list.size(); i++) +void CellList::PrintList() { + for (size_t i = 0; i < list.size(); i++) std::cout << list[i] << std::endl; std::cout << "head vector" << std::endl; - for(int i = 0; i < BOX_TOTAL; i++) { - for( size_t j = 0; j < head[i].size(); j++) { + for (int i = 0; i < BOX_TOTAL; i++) { + for (size_t j = 0; j < head[i].size(); j++) { std::cout << head[i][j] << std::endl; } } - - } diff --git a/src/CellList.h b/src/CellList.h index 6073326e7..7b0ec9c13 100644 --- a/src/CellList.h +++ b/src/CellList.h @@ -1,42 +1,44 @@ -/******************************************************************************* -GPU OPTIMIZED MONTE CARLO (GOMC) 2.70 -Copyright (C) 2018 GOMC Group -A copy of the GNU General Public License can be found in the COPYRIGHT.txt -along with this program, also can be found at . -********************************************************************************/ +/****************************************************************************** +GPU OPTIMIZED MONTE CARLO (GOMC) Copyright (C) GOMC Group +A copy of the MIT License can be found in License.txt with this program or at +. +******************************************************************************/ #ifndef CELLLIST_H #define CELLLIST_H +#include +#include +#include + #include "BasicTypes.h" -#include "EnsemblePreprocessor.h" #include "BoxDimensions.h" #include "BoxDimensionsNonOrth.h" -#include -#include -#include +#include "EnsemblePreprocessor.h" class Molecules; class XYZArray; class BoxDimensions; class MoleculeLookup; -class CellList -{ +class CellList { public: - explicit CellList(const Molecules& mols, BoxDimensions& dims); - CellList(const CellList & other); + explicit CellList(const Molecules &mols, BoxDimensions &dims); + CellList(const CellList &other); void SetCutoff(); - void RemoveMol(const int molIndex, const int box, const XYZArray& pos); - void AddMol(const int molIndex, const int box, const XYZArray& pos); - void GridAll(BoxDimensions& dims, const XYZArray& pos, const MoleculeLookup& lookup); - void GridBox(BoxDimensions& dims, const XYZArray& pos, const MoleculeLookup& lookup, - const uint b); - void GetCellListNeighbor(uint box, int coordinateSize, std::vector &cellVector, - std::vector &cellStartIndex, std::vector &mapParticleToCell) const; - std::vector< std::vector > GetNeighborList(uint box) const; + void RemoveMol(const int molIndex, const int box, const XYZArray &pos); + void AddMol(const int molIndex, const int box, const XYZArray &pos); + void GridAll(BoxDimensions &dims, const XYZArray &pos, + const MoleculeLookup &lookup); + void GridBox(BoxDimensions &dims, const XYZArray &pos, + const MoleculeLookup &lookup, const uint b); + void GetCellListNeighbor(uint box, int coordinateSize, + std::vector &cellVector, + std::vector &cellStartIndex, + std::vector &mapParticleToCell) const; + std::vector> GetNeighborList(uint box) const; // Index of cell containing position - int PositionToCell(const XYZ& posRef, int box) const; + int PositionToCell(const XYZ &posRef, int box) const; // Iterates over all particles in a cell class Cell; @@ -44,137 +46,107 @@ class CellList // Iterates over all particles in the neighborhood of a cell class Neighbors; - Neighbors EnumerateLocal(const XYZ& pos, int box) const; + Neighbors EnumerateLocal(const XYZ &pos, int box) const; Neighbors EnumerateLocal(int cell, int box) const; // Iterates over all distinct, colocal pairs in a box class Pairs; Pairs EnumeratePairs(int box) const; - int CellsInBox(int box) const - { - return head[box].size(); - } + int CellsInBox(int box) const { return head[box].size(); } // true if every particle is a member of exactly one cell bool IsExhaustive() const; - //GJS - Compare this cell list with another for evaluating parallel tempering correctness - bool CompareCellList(CellList & other, int coordinateSize); + // GJS - Compare this cell list with another for evaluating parallel tempering + // correctness + bool CompareCellList(CellList &other, int coordinateSize); void PrintList(); std::vector list; - std::vector > neighbors[BOX_TOTAL]; + std::vector> neighbors[BOX_TOTAL]; std::vector head[BOX_TOTAL]; private: static const int END_CELL = -1; // Resize all boxes to match current axes - void ResizeGrid(const BoxDimensions& dims); + void ResizeGrid(const BoxDimensions &dims); // Resize one boxes to match current axes - void ResizeGridBox(const BoxDimensions& dims, const uint b); + void ResizeGridBox(const BoxDimensions &dims, const uint b); // Rebuild head/neighbor lists in box b to match current grid void RebuildNeighbors(int b); XYZ cellSize[BOX_TOTAL]; int edgeCells[BOX_TOTAL][3]; - const Molecules* mols; + const Molecules *mols; BoxDimensions *dimensions; double cutoff[BOX_TOTAL]; bool isBuilt; }; - - -inline int CellList::PositionToCell(const XYZ& posRef, int box) const -{ - //Transfer to unslant coordinate to find the neighbor +inline int CellList::PositionToCell(const XYZ &posRef, int box) const { + // Transfer to unslant coordinate to find the neighbor XYZ pos = dimensions->TransformUnSlant(posRef, box); int x = (int)(pos.x / cellSize[box].x); int y = (int)(pos.y / cellSize[box].y); int z = (int)(pos.z / cellSize[box].z); - //Check the cell number to avoid segfaults for coordinates close to axis - //x, y, and z should never be equal or greater than number of cells in x, y, + // Check the cell number to avoid segfaults for coordinates close to axis + // x, y, and z should never be equal or greater than number of cells in x, y, // and z axis, respectively. - x -= (x == edgeCells[box][0] ? 1 : 0); - y -= (y == edgeCells[box][1] ? 1 : 0); - z -= (z == edgeCells[box][2] ? 1 : 0); + x -= (x == edgeCells[box][0] ? 1 : 0); + y -= (y == edgeCells[box][1] ? 1 : 0); + z -= (z == edgeCells[box][2] ? 1 : 0); return x * edgeCells[box][1] * edgeCells[box][2] + y * edgeCells[box][2] + z; } -class CellList::Cell -{ +class CellList::Cell { public: - Cell(int start, const std::vector& list) : - at(start), list(list.begin()) {} + Cell(int start, const std::vector &list) + : at(start), list(list.begin()) {} - int operator*() const - { - return at; - } + int operator*() const { return at; } - void Next() - { - at = list[at]; - } + void Next() { at = list[at]; } - bool Done() - { - return at == CellList::END_CELL; - } + bool Done() { return at == CellList::END_CELL; } - void Jump(int head) - { - at = head; - } + void Jump(int head) { at = head; } private: int at; std::vector::const_iterator list; }; - -class CellList::Neighbors -{ +class CellList::Neighbors { public: - Neighbors(const std::vector& list, - const std::vector& head, - const std::vector& neighbors); + Neighbors(const std::vector &list, const std::vector &head, + const std::vector &neighbors); - int operator*() const - { - return *cell; - } + int operator*() const { return *cell; } - bool Done() const - { - return (neighbor == nEnd); - } + bool Done() const { return (neighbor == nEnd); } void Next(); private: - CellList::Cell cell; std::vector::const_iterator head; std::vector::const_iterator neighbor, nEnd; }; -inline CellList::Cell CellList::EnumerateCell(int cell, int box) const -{ +inline CellList::Cell CellList::EnumerateCell(int cell, int box) const { #ifndef NDEBUG - if(cell >= static_cast(head[box].size())) { + if (cell >= static_cast(head[box].size())) { std::cout << "CellList.h:153: box " << box << ", Out of cell" << std::endl; } #endif return CellList::Cell(head[box][cell], list); } -inline CellList::Neighbors CellList::EnumerateLocal(int cell, int box) const -{ +inline CellList::Neighbors CellList::EnumerateLocal(int cell, int box) const { #ifndef NDEBUG - if(cell >= static_cast(head[box].size())) { + if (cell >= static_cast(head[box].size())) { std::cout << "CellList.h:162: box " << box << ", Out of cell" << std::endl; std::cout << "AxisDimensions: " << dimensions->GetAxis(box) << std::endl; } @@ -182,29 +154,26 @@ inline CellList::Neighbors CellList::EnumerateLocal(int cell, int box) const return CellList::Neighbors(list, head[box], neighbors[box][cell]); } -inline CellList::Neighbors CellList::EnumerateLocal(const XYZ& pos, int box) const -{ +inline CellList::Neighbors CellList::EnumerateLocal(const XYZ &pos, + int box) const { int cell = PositionToCell(pos, box); #ifndef NDEBUG - if(cell >= static_cast(head[box].size())) { - std::cout << "CellList.h:172: box " << box << ", pos: " << pos - << std::endl; + if (cell >= static_cast(head[box].size())) { + std::cout << "CellList.h:172: box " << box << ", pos: " << pos << std::endl; std::cout << "AxisDimensions: " << dimensions->GetAxis(box) << std::endl; } #endif return EnumerateLocal(cell, box); } -inline CellList::Neighbors::Neighbors(const std::vector& partList, - const std::vector& headList, const std::vector& neighbors) : - cell(headList[neighbors[0]], partList), - head(headList.begin()), - neighbor(neighbors.begin()), - nEnd(neighbors.end()) -{ - while(cell.Done()) { +inline CellList::Neighbors::Neighbors(const std::vector &partList, + const std::vector &headList, + const std::vector &neighbors) + : cell(headList[neighbors[0]], partList), head(headList.begin()), + neighbor(neighbors.begin()), nEnd(neighbors.end()) { + while (cell.Done()) { ++neighbor; - if(Done()) { + if (Done()) { break; } else { cell.Jump(head[*neighbor]); @@ -212,14 +181,12 @@ inline CellList::Neighbors::Neighbors(const std::vector& partList, } } - -inline void CellList::Neighbors::Next() -{ +inline void CellList::Neighbors::Next() { cell.Next(); // skip over empty cells - while(cell.Done()) { + while (cell.Done()) { ++neighbor; - if(Done()) { + if (Done()) { break; } else { cell.Jump(head[*neighbor]); @@ -228,69 +195,56 @@ inline void CellList::Neighbors::Next() assert(!cell.Done() || Done()); } - -class CellList::Pairs -{ +class CellList::Pairs { public: - Pairs(const CellList& cellList, int box); + Pairs(const CellList &cellList, int box); - int First() const - { - return *cellParticle; - } - int Second() const - { - return *localParticle; - } + int First() const { return *cellParticle; } + int Second() const { return *localParticle; } void Next(); - bool Done() const - { - return cell == nCells; - } + bool Done() const { return cell == nCells; } + private: // skip to next nonempty cell void NextCell(); CellList::Cell cellParticle; CellList::Neighbors localParticle; - const CellList& cellList; + const CellList &cellList; int box, cell, nCells; }; -inline CellList::Pairs::Pairs(const CellList& cellList, int box) : - cellParticle(cellList.EnumerateCell(0, box)), - localParticle(cellList.EnumerateLocal(0, box)), - cellList(cellList), - box(box), - cell(0), - nCells(cellList.CellsInBox(box)) -{ - if (cellParticle.Done()) NextCell(); +inline CellList::Pairs::Pairs(const CellList &cellList, int box) + : cellParticle(cellList.EnumerateCell(0, box)), + localParticle(cellList.EnumerateLocal(0, box)), cellList(cellList), + box(box), cell(0), nCells(cellList.CellsInBox(box)) { + if (cellParticle.Done()) + NextCell(); if (First() >= Second() && !(First() == CellList::END_CELL && Second() == CellList::END_CELL)) Next(); } -inline void CellList::Pairs::NextCell() -{ +inline void CellList::Pairs::NextCell() { do { ++cell; - if (cell >= nCells) return; + if (cell >= nCells) + return; cellParticle = cellList.EnumerateCell(cell, box); localParticle = cellList.EnumerateLocal(cell, box); // skip empty cells } while (cellParticle.Done()); } -inline void CellList::Pairs::Next() -{ +inline void CellList::Pairs::Next() { do { cellParticle.Next(); if (cellParticle.Done()) { localParticle.Next(); if (localParticle.Done()) { NextCell(); - if (Done()) return; + if (Done()) + return; } else { cellParticle = cellList.EnumerateCell(cell, box); } @@ -298,4 +252,4 @@ inline void CellList::Pairs::Next() // skip over doubles } while (First() >= Second()); } -#endif +#endif /*CELLLIST_H*/ diff --git a/src/Checkpoint.cpp b/src/Checkpoint.cpp index b2c7bb3aa..bfe40fe5f 100644 --- a/src/Checkpoint.cpp +++ b/src/Checkpoint.cpp @@ -1,156 +1,153 @@ -/******************************************************************************* -GPU OPTIMIZED MONTE CARLO (GOMC) 2.70 -Copyright (C) 2018 GOMC Group -A copy of the GNU General Public License can be found in the COPYRIGHT.txt -along with this program, also can be found at . -********************************************************************************/ - -#include - - -Checkpoint::Checkpoint(const ulong & step, - const ulong & trueStep, - MoveSettings & movSetRef, - PRNG & prngRef, - const Molecules & molRef, - MoleculeLookup & molLookupRef){ - GatherStep(step); - GatherTrueStep(trueStep); - GatherMoveSettings(movSetRef); - GatherRandomNumbers(prngRef); - GatherMolecules(molRef); - GatherMoleculeKindDictionary(molRef); - GatherSortedMoleculeIndices(molLookupRef); +/****************************************************************************** +GPU OPTIMIZED MONTE CARLO (GOMC) Copyright (C) GOMC Group +A copy of the MIT License can be found in License.txt with this program or at +. +******************************************************************************/ + +#include + +Checkpoint::Checkpoint(const ulong &step, const ulong &trueStep, + MoveSettings &movSetRef, PRNG &prngRef, + const Molecules &molRef, MoleculeLookup &molLookupRef, + MolSetup &molSetupRef, + pdb_setup::Atoms const &pdbSetupAtomsRef) { + GatherStep(step); + GatherTrueStep(trueStep); + GatherMoveSettings(movSetRef); + GatherRandomNumbers(prngRef); + GatherMoleculeLookup(molLookupRef, molRef); + // Not sure if these need to be gathered.. + GatherMolSetup(molSetupRef); + GatherPDBSetupAtoms(pdbSetupAtomsRef); + // Not sure if these need to be gathered.. + GatherRestartMoleculeStartVec(molLookupRef, molRef); + GatherOriginalMoleculeStartVec(molRef); } #if GOMC_LIB_MPI -Checkpoint::Checkpoint(const ulong & step, - const ulong & trueStep, - MoveSettings & movSetRef, - PRNG & prngRef, - const Molecules & molRef, - MoleculeLookup & molLookupRef, - bool & parallelTemperingIsEnabled, - PRNG & prngPTRef){ - GatherStep(step); - GatherTrueStep(trueStep); - GatherMoveSettings(movSetRef); - GatherRandomNumbers(prngRef); - GatherMolecules(molRef); - GatherMoleculeKindDictionary(molRef); - GatherSortedMoleculeIndices(molLookupRef); - GatherParallelTemperingBoolean(parallelTemperingIsEnabled); - if(parallelTemperingIsEnabled) - GatherRandomNumbersParallelTempering(prngPTRef); +Checkpoint::Checkpoint(const ulong &step, const ulong &trueStep, + MoveSettings &movSetRef, PRNG &prngRef, + const Molecules &molRef, MoleculeLookup &molLookupRef, + MolSetup &molSetupRef, + pdb_setup::Atoms const &pdbSetupAtomsRef, + bool ¶llelTemperingIsEnabled, PRNG &prngPTRef) { + GatherStep(step); + GatherTrueStep(trueStep); + GatherMoveSettings(movSetRef); + GatherRandomNumbers(prngRef); + GatherMoleculeLookup(molLookupRef, molRef); + // Not sure if these need to be gathered.. + GatherMolSetup(molSetupRef); + GatherPDBSetupAtoms(pdbSetupAtomsRef); + // Not sure if these need to be gathered.. + GatherRestartMoleculeStartVec(molLookupRef, molRef); + GatherOriginalMoleculeStartVec(molRef); + GatherParallelTemperingBoolean(parallelTemperingIsEnabled); + if (parallelTemperingIsEnabled) + GatherRandomNumbersParallelTempering(prngPTRef); } #endif -Checkpoint::Checkpoint(){} -Checkpoint::~Checkpoint(){} +Checkpoint::Checkpoint() {} +Checkpoint::~Checkpoint() {} -void Checkpoint::GatherGOMCVersion() -{ - sprintf(gomc_version, "%d.%02d", GOMC_VERSION_MAJOR, GOMC_VERSION_MINOR % 100); +void Checkpoint::GatherGOMCVersion() { + sprintf(gomc_version, "%d.%02d", GOMC_VERSION_MAJOR, + GOMC_VERSION_MINOR % 100); } +void Checkpoint::GatherStep(const ulong &step) { stepNumber = step; } -void Checkpoint::GatherStep(const ulong & step){ - stepNumber = step; +void Checkpoint::GatherTrueStep(const ulong &trueStep) { + trueStepNumber = trueStep; } -void Checkpoint::GatherTrueStep(const ulong & trueStep){ - trueStepNumber = trueStep; -} +void Checkpoint::GatherRandomNumbers(PRNG &prngRef) { + prngRef.GetGenerator()->save(saveArray); + seedLocation = prngRef.GetGenerator()->pNext - prngRef.GetGenerator()->state; + // save the "left" value so we can restore it later + seedLeft = (prngRef.GetGenerator()->left); -void Checkpoint::GatherMolecules(const Molecules & molRef){ - // Original molecule start positions. Could be generated through kind, - // but this allows for parallelized output. - originalStartVec.assign(molRef.originalStart, molRef.originalStart + molRef.count + 1); - originalKIndexVec.assign(molRef.originalKIndex, molRef.originalKIndex + molRef.kIndexCount); + // let's save seedValue just in case + // not sure if that is used or not, or how important it is + seedValue = (prngRef.GetGenerator()->seedValue); } -void Checkpoint::GatherMoleculeKindDictionary(const Molecules & molRef){ - originalNameIndexMap.clear(); - for (uint mk = 0 ; mk < molRef.kindsCount; mk++) - originalNameIndexMap[molRef.kinds[mk].name] = (uint32_t)molRef.kinds[mk].kindIndex; +/* After the first run, the molecules are sorted, so we need to use the same + sorting process seen below, to reinitialize the originalMolInds every + checkpoint */ +void Checkpoint::GatherMoveSettings(MoveSettings &movSetRef) { + // Move Settings Vectors + scaleVec = movSetRef.scale; + acceptPercentVec = movSetRef.acceptPercent; + acceptedVec = movSetRef.accepted; + triesVec = movSetRef.tries; + tempAcceptedVec = movSetRef.tempAccepted; + tempTriesVec = movSetRef.tempTries; + mp_triesVec = movSetRef.mp_tries; + mp_acceptedVec = movSetRef.mp_accepted; + mp_interval_acceptedVec = movSetRef.mp_interval_accepted; + mp_interval_triesVec = movSetRef.mp_interval_tries; + mp_r_maxVec = movSetRef.mp_r_max; + mp_t_maxVec = movSetRef.mp_t_max; + isSingleMoveAcceptedVec = movSetRef.isSingleMoveAccepted; } +/* Create vector versions of the arrays for simple serialization. + Also create a permuted list of indices indicating the load position + of the restarted pdb/psf molecules into the original PDBAtoms data structure. + */ +void Checkpoint::GatherMoleculeLookup(MoleculeLookup &molLookupRef, + const Molecules &molRef) { + originalMoleculeLookup = molLookupRef; +} +/* + After the first run, we don't parse PSF files. We simply load the original + molecule map from file. Therefore, the new simulation doesn't have molecule + ranges for the PDB data. We generate the molecule ranges of the reordered PDB + Restart files in this method. +*/ +void Checkpoint::GatherRestartMoleculeStartVec(MoleculeLookup &molLookupRef, + const Molecules &molRef) { + restartedStartVec.clear(); + uint len, sum = 0, start; + // Start particle numbering @ 1 + restartedStartVec.push_back(0); + for (uint box = 0; box < BOX_TOTAL; ++box) { + MoleculeLookup::box_iterator m = molLookupRef.BoxBegin(box), + end = molLookupRef.BoxEnd(box); + while (m != end) { + start = 0; + len = 0; + molRef.GetRangeStartLength(start, len, *m); + sum += len; + restartedStartVec.push_back(sum); + ++m; + } + } +} -void Checkpoint::GatherRandomNumbers(PRNG & prngRef){ - - prngRef.GetGenerator()->save(saveArray); - seedLocation = prngRef.GetGenerator()->pNext - prngRef.GetGenerator()->state; - - // save the "left" value so we can restore it later - seedLeft = (prngRef.GetGenerator()->left); - - // let's save seedValue just in case - // not sure if that is used or not, or how important it is - seedValue = prngRef.GetGenerator()->seedValue; +void Checkpoint::GatherOriginalMoleculeStartVec(const Molecules &molRef) { + for (int i = 0; i <= molRef.count; ++i) + originalStartVec.push_back(molRef.start[i]); } -/* After the first run, the molecules are sorted, so we need to use the same sorting process - seen below, to reinitialize the originalMolInds every checkpoint */ -void Checkpoint::GatherMoveSettings(MoveSettings & movSetRef){ - // Move Settings Vectors - scaleVec = movSetRef.scale; - acceptPercentVec = movSetRef.acceptPercent; - - acceptedVec = movSetRef.accepted; - triesVec = movSetRef.tries; - tempAcceptedVec = movSetRef.tempAccepted; - tempTriesVec = movSetRef.tempTries; - mp_acceptedVec = movSetRef.mp_accepted; - mp_triesVec = movSetRef.mp_tries; - mp_r_maxVec = movSetRef.mp_r_max; - mp_t_maxVec = movSetRef.mp_t_max; +void Checkpoint::GatherMolSetup(MolSetup &molSetupRef) { + originalMolSetup = molSetupRef; } -/* After the first run, the molecules are sorted, so we need to use the same sorting process - seen below, to reinitialize the originalMolInds every checkpoint */ -void Checkpoint::GatherSortedMoleculeIndices(MoleculeLookup & molLookupRef){ - originalMoleculeIndicesVec.clear(); - permutedMoleculeIndicesVec.clear(); - originalMoleculeIndicesVec.resize(molLookupRef.molLookupCount); - permutedMoleculeIndicesVec.resize(molLookupRef.molLookupCount); - uint molCounter = 0, b, k, kI, countByKind, molI; - if (!molLookupRef.restartFromCheckpoint){ - for (b = 0; b < BOX_TOTAL; ++b) { - for (k = 0; k < molLookupRef.numKinds; ++k) { - countByKind = molLookupRef.NumKindInBox(k, b); - for (kI = 0; kI < countByKind; ++kI) { - molI = molLookupRef.GetMolNum(kI, k, b); - originalMoleculeIndicesVec[molCounter] = molI; - ++molCounter; - } - } - } - for (uint molI = 0; molI < molLookupRef.molLookupCount; ++molI){ - permutedMoleculeIndicesVec[molI] = molLookupRef.originalMoleculeIndices[molI]; - } - } else { - for (b = 0; b < BOX_TOTAL; ++b) { - for (k = 0; k < molLookupRef.numKinds; ++k) { - countByKind = molLookupRef.NumKindInBox(k, b); - for (kI = 0; kI < countByKind; ++kI) { - molI = molLookupRef.GetSortedMolNum(kI, k, b); - originalMoleculeIndicesVec[molCounter] = molLookupRef.permutedMoleculeIndices[molI]; - ++molCounter; - } - } - } - } +void Checkpoint::GatherPDBSetupAtoms(pdb_setup::Atoms const &pdbSetupAtomsRef) { + originalAtoms = pdbSetupAtomsRef; } #if GOMC_LIB_MPI -void Checkpoint::GatherParallelTemperingBoolean(bool & parallelTemperingIsEnabled){ - parallelTemperingEnabled = parallelTemperingIsEnabled; +void Checkpoint::GatherParallelTemperingBoolean( + bool ¶llelTemperingIsEnabled) { + parallelTemperingEnabled = parallelTemperingIsEnabled; } - -void Checkpoint::GatherRandomNumbersParallelTempering(PRNG & prngPTRef) -{ +void Checkpoint::GatherRandomNumbersParallelTempering(PRNG &prngPTRef) { // First let's save the state array inside prng // the length of the array is 624 // there is a save function inside MersenneTwister.h file @@ -159,13 +156,14 @@ void Checkpoint::GatherRandomNumbersParallelTempering(PRNG & prngPTRef) // so need to allocate one more array element prngPTRef.GetGenerator()->save(saveArrayPT); // Save the location of pointer in state - locationPT = prngPTRef.GetGenerator()->pNext - prngPTRef.GetGenerator()->state; + seedLocationPT = + prngPTRef.GetGenerator()->pNext - prngPTRef.GetGenerator()->state; // save the "left" value so we can restore it later - leftPT = (prngPTRef.GetGenerator()->left); + seedLeftPT = (prngPTRef.GetGenerator()->left); // let's save seedValue just in case // not sure if that is used or not, or how important it is - seedPT = prngPTRef.GetGenerator()->seedValue; + seedValuePT = prngPTRef.GetGenerator()->seedValue; } #endif \ No newline at end of file diff --git a/src/Checkpoint.h b/src/Checkpoint.h index b44c34a01..f2505ff25 100644 --- a/src/Checkpoint.h +++ b/src/Checkpoint.h @@ -1,163 +1,170 @@ -/******************************************************************************* -GPU OPTIMIZED MONTE CARLO (GOMC) 2.70 -Copyright (C) 2018 GOMC Group -A copy of the GNU General Public License can be found in the COPYRIGHT.txt -along with this program, also can be found at . -********************************************************************************/ +/****************************************************************************** +GPU OPTIMIZED MONTE CARLO (GOMC) Copyright (C) GOMC Group +A copy of the MIT License can be found in License.txt with this program or at +. +******************************************************************************/ #ifndef CHECKPOINT_H #define CHECKPOINT_H -#include "GOMC_Config.h" -#include +#include #include -#include -#include -#include #include +#include +#include +#include +#include -#include "MoveSettings.h" +#include "GOMC_Config.h" #include "MoleculeLookup.h" #include "Molecules.h" +#include "MoveSettings.h" #include "PRNG.h" -#include +// So we can checkpoint the MoleculeLookup +#include "MolSetup.h" +#include "PDBSetup.h" + +class Checkpoint { +public: + Checkpoint(const ulong &startStep, const ulong &trueStep, + MoveSettings &movSetRef, PRNG &prng, const Molecules &molRef, + MoleculeLookup &molLookRef, MolSetup &molSetupRef, + pdb_setup::Atoms const &pdbSetupAtomsRef); -class Checkpoint -{ - public: - Checkpoint(const ulong & startStep, - const ulong & trueStep, - MoveSettings & movSetRef, - PRNG & prng, - const Molecules & molRef, - MoleculeLookup & molLookRef); +#if GOMC_LIB_MPI + Checkpoint(const ulong &startStep, const ulong &trueStep, + MoveSettings &movSetRef, PRNG &prng, const Molecules &molRef, + MoleculeLookup &molLookRef, MolSetup &molSetupRef, + pdb_setup::Atoms const &atoms, bool ¶llelTemperingIsEnabled, + PRNG &prngPTRef); +#endif + Checkpoint(); + ~Checkpoint(); + +private: + friend class CheckpointSetup; + friend class CheckpointOutput; + + void GatherGOMCVersion(); + void GatherStep(const ulong &startStep); + void GatherTrueStep(const ulong &trueStep); + void GatherMolecules(const Molecules &molRef); + void GatherMoveSettings(MoveSettings &movSetRef); + void GatherMoleculeLookup(MoleculeLookup &molLookupRef, + const Molecules &molRef); + void GatherMolSetup(MolSetup &molSetupRef); + void GatherPDBSetupAtoms(pdb_setup::Atoms const &pdbSetupAtomsRef); + void GatherRandomNumbers(PRNG &prngRef); + void GatherRestartMoleculeStartVec(MoleculeLookup &molLookupRef, + const Molecules &molRef); + void GatherOriginalMoleculeStartVec(const Molecules &molRef); #if GOMC_LIB_MPI - Checkpoint(const ulong & startStep, - const ulong & trueStep, - MoveSettings & movSetRef, - PRNG & prng, - const Molecules & molRef, - MoleculeLookup & molLookRef, - bool & parallelTemperingIsEnabled, - PRNG & prngPTRef); + void GatherParallelTemperingBoolean(bool ¶llelTemperingIsEnabled); + void GatherRandomNumbersParallelTempering(PRNG &prngPTRef); #endif - Checkpoint(); - ~Checkpoint(); - - - private: - friend class CheckpointSetup; - friend class CheckpointOutput; - - void GatherGOMCVersion(); - void GatherStep(const ulong & startStep); - void GatherTrueStep(const ulong & trueStep); - void GatherMolecules(const Molecules & molRef); - void GatherMoleculeKindDictionary(const Molecules & molRef); - void GatherMoveSettings(MoveSettings & movSetRef); - void GatherSortedMoleculeIndices(MoleculeLookup & molLookupRef); - void GatherRandomNumbers(PRNG & prngRef); - #if GOMC_LIB_MPI - void GatherParallelTemperingBoolean(bool & parallelTemperingIsEnabled); - void GatherRandomNumbersParallelTempering(PRNG & prngPTRef); - #endif - - - // the following variables will hold the data read from checkpoint - // and will be passed to the rest of the code via Get functions - - char gomc_version[5]; - - uint64_t stepNumber; - - // To avoid repeating Random numbers - // on the GPU, when InitStep is set to 0 - // we maintain the true step had it not - // been overwritten by InitStep - // If init step isn't used - // trueStep == step - uint64_t trueStepNumber; - - // Original molecule start positions. Could be generated through kind, - // but this allows for parallelized output. - std::vector originalStartVec, originalKIndexVec; - - // Molecule Indices for consistent trajectories - std::vector originalMoleculeIndicesVec, permutedMoleculeIndicesVec; - - // Kind indices and name map - std::map originalNameIndexMap; - - #define N_array_size 624 - - //ulong stepNumber; - uint32_t saveArray[N_array_size+1]; - uint32_t seedLocation, seedLeft, seedValue; - - // Move Settings Vectors - std::vector > > scaleVec, acceptPercentVec; - std::vector > > acceptedVec, triesVec, tempAcceptedVec, - tempTriesVec; - std::vector< std::vector< uint32_t > > mp_acceptedVec, mp_triesVec; - std::vector< double > mp_r_maxVec; - std::vector< double > mp_t_maxVec; - - #if GOMC_LIB_MPI - int8_t parallelTemperingEnabled; - - uint32_t saveArrayPT[N_array_size+1]; - uint32_t seedLocationPT, seedLeftPT, seedValuePT; - #endif - - friend class cereal::access; - template - void serialize(Archive & ar, const unsigned int version) - { - // GOMC Version - ar & gomc_version; - // Step - ar & stepNumber; - ar & trueStepNumber; - // PRNG Vars - ar & saveArray; - ar & seedLocation; - ar & seedLeft; - ar & seedValue; - - // Move Settings Vectors - ar & scaleVec; - ar & acceptPercentVec; - ar & acceptedVec; - ar & triesVec; - ar & tempAcceptedVec; - ar & tempTriesVec; - ar & mp_triesVec; - ar & mp_acceptedVec; - ar & mp_t_maxVec; - ar & mp_r_maxVec; - // Start and KIndex arrays - ar & originalStartVec; - ar & originalKIndexVec; - // Sorted Molecule Indices - ar & originalMoleculeIndicesVec; - ar & permutedMoleculeIndicesVec; - // name & index Map - ar & originalNameIndexMap; - - #if GOMC_LIB_MPI - // PT boolean - ar & parallelTemperingEnabled; - if((bool)parallelTemperingEnabled){ - // PRNG PT Vars - ar & saveArrayPT; - ar & seedLocationPT; - ar & seedLeftP T; - ar & seedValuePT; - } - #endif - } + // the following variables will hold the data read from checkpoint + // and will be passed to the rest of the code via Get functions + + char gomc_version[5]; + + uint64_t stepNumber; + + // To avoid repeating Random numbers + // on the GPU, when InitStep is set to 0 + // we maintain the true step had it not + // been overwritten by InitStep + // If init step isn't used + // trueStep == step + uint64_t trueStepNumber; + + // Original molecule start positions. Could be generated through kind, + // but this allows for parallelized output. + std::vector originalStartVec; + + // Restart PDB(S) molecule start positions. Used to load the coordinates + // From the restart files into the original pdb atoms object. + std::vector restartedStartVec; + +#define N_array_size 624 + + // ulong stepNumber; + uint32_t saveArray[N_array_size + 1]; + uint32_t seedLocation, seedLeft, seedValue; + + // Move Settings Vectors + std::vector>> scaleVec, acceptPercentVec; + std::vector>> acceptedVec, triesVec, + tempAcceptedVec, tempTriesVec; + std::vector> mp_acceptedVec, mp_triesVec, + mp_interval_acceptedVec, mp_interval_triesVec; + std::vector mp_r_maxVec; + std::vector mp_t_maxVec; + std::vector isSingleMoveAcceptedVec; + // Move Settings Vectors + +#if GOMC_LIB_MPI + int8_t parallelTemperingEnabled; + + uint32_t saveArrayPT[N_array_size + 1]; + uint32_t seedLocationPT, seedLeftPT, seedValuePT; +#endif + + MolSetup originalMolSetup; + pdb_setup::Atoms originalAtoms; + MoleculeLookup originalMoleculeLookup; + + friend class cereal::access; + template + void serialize(Archive &ar, const unsigned int version) { + // GOMC Version + ar & gomc_version; + // Step + ar & stepNumber; + ar & trueStepNumber; + // PRNG Vars + ar & saveArray; + ar & seedLocation; + ar & seedLeft; + ar & seedValue; + + // Move Settings Vectors + ar & scaleVec; + ar & acceptPercentVec; + ar & acceptedVec; + ar & triesVec; + ar & tempAcceptedVec; + ar & tempTriesVec; + ar & mp_triesVec; + ar & mp_acceptedVec; + ar & mp_interval_acceptedVec; + ar & mp_interval_triesVec; + ar & mp_t_maxVec; + ar & mp_r_maxVec; + ar & isSingleMoveAcceptedVec; + // Start arrays + ar & originalStartVec; + ar & restartedStartVec; + // Mollookup + ar & originalMoleculeLookup; + // MolSetup + ar & originalMolSetup; + // PDBAtoms + ar & originalAtoms; + +#if GOMC_LIB_MPI + // PT boolean + ar & parallelTemperingEnabled; + if ((bool)parallelTemperingEnabled) { + // PRNG PT Vars + ar & saveArrayPT; + ar & seedLocationPT; + ar & seedLeftPT; + ar & seedValuePT; + } +#endif + } }; -#endif \ No newline at end of file +#endif /*CHECKPOINT_H*/ \ No newline at end of file diff --git a/src/CheckpointOutput.cpp b/src/CheckpointOutput.cpp index af51f36a9..87c3567ab 100644 --- a/src/CheckpointOutput.cpp +++ b/src/CheckpointOutput.cpp @@ -1,33 +1,34 @@ -/******************************************************************************* -GPU OPTIMIZED MONTE CARLO (GOMC) 2.70 -Copyright (C) 2018 GOMC Group -A copy of the GNU General Public License can be found in the COPYRIGHT.txt -along with this program, also can be found at . -********************************************************************************/ +/****************************************************************************** +GPU OPTIMIZED MONTE CARLO (GOMC) Copyright (C) GOMC Group +A copy of the MIT License can be found in License.txt with this program or at +. +******************************************************************************/ -#include #include "CheckpointOutput.h" -#include "GOMC_Config.h" +#include + +#include "GOMC_Config.h" -CheckpointOutput::CheckpointOutput(System & sys, StaticVals const& statV) : - moveSetRef(sys.moveSettings), molLookupRef(sys.molLookupRef), - boxDimRef(sys.boxDimRef), molRef(statV.mol), prngRef(sys.prng), - coordCurrRef(sys.coordinates), trueStepRef(sys.trueStep), +CheckpointOutput::CheckpointOutput(System &sys, StaticVals const &statV, + Setup &set) + : moveSetRef(sys.moveSettings), molLookupRef(sys.molLookupRef), + boxDimRef(sys.boxDimRef), molRef(statV.mol), prngRef(sys.prng), + coordCurrRef(sys.coordinates), trueStepRef(sys.trueStep), + molSetRef(set.mol), pdbSetupAtomsRef(set.pdb.atoms), #if GOMC_LIB_MPI - prngPTRef(*sys.prngParallelTemp), - enableParallelTemperingBool(sys.ms->parallelTemperingEnabled) + prngPTRef(*sys.prngParallelTemp), + enableParallelTemperingBool(sys.ms->parallelTemperingEnabled) #else - enableParallelTemperingBool(false) + enableParallelTemperingBool(false) #endif { } -void CheckpointOutput::Init(pdb_setup::Atoms const& atoms, - config_setup::Output const& output) -{ +void CheckpointOutput::Init(pdb_setup::Atoms const &atoms, + config_setup::Output const &output) { enableRestOut = output.restart.settings.enable; - stepsRestPerOut = output.restart.settings.frequency; + stepsRestPerOut = output.checkpoint.frequency; std::string file = output.statistics.settings.uniqueStr.val + "_restart.chk"; #if GOMC_LIB_MPI filename = pathToReplicaOutputDirectory + file; @@ -36,44 +37,54 @@ void CheckpointOutput::Init(pdb_setup::Atoms const& atoms, #endif } -void CheckpointOutput::DoOutput(const ulong step){} +void CheckpointOutput::DoOutput(const ulong step) {} -void CheckpointOutput::DoOutputRestart(const ulong step) -{ +void CheckpointOutput::DoOutputRestart(const ulong step) { GOMC_EVENT_START(1, GomcProfileEvent::CHECKPOINT_OUTPUT); - std::cout << "Writing checkpoint to file " << filename << " at step " << step+1 << "\n"; + std::cout << "Writing checkpoint to file " << filename << " at step " + << step + 1 << "\n"; // We want to begin the next simulation on the next step // I.e. if we ran 1000 steps, 0-999 // We want to start on step 1000 - saveCheckpointFile(step+1, moveSetRef, prngRef, molRef, molLookupRef); + saveCheckpointFile(step + 1, moveSetRef, prngRef, molRef, molLookupRef); std::cout << "Checkpoint saved to " << filename << std::endl; GOMC_EVENT_STOP(1, GomcProfileEvent::CHECKPOINT_OUTPUT); } -void CheckpointOutput::saveCheckpointFile(const ulong & step, - MoveSettings & movSetRef, - PRNG & prng, - const Molecules & molRef, - MoleculeLookup & molLookRef){ +void CheckpointOutput::saveCheckpointFile(const ulong &step, + MoveSettings &movSetRef, PRNG &prng, + const Molecules &molRef, + MoleculeLookup &molLookRef) { std::ofstream ofs(filename); - if (!ofs.is_open()){ + if (!ofs.is_open()) { fprintf(stderr, "Error writing checkpoint output file %s\n", filename.c_str()); exit(EXIT_FAILURE); } - Checkpoint chkObj(step, - restartFromCheckpoint ? trueStepRef + (step - startStep) : step, - movSetRef, - prng, - molRef, - molLookRef); + Checkpoint chkObj( + step, restartFromCheckpoint ? trueStepRef + (step - startStep) : step, + movSetRef, prng, molRef, molLookRef, molSetRef, pdbSetupAtomsRef); cereal::BinaryOutputArchive oa(ofs); oa << chkObj; + oa(cereal::binary_data(molLookRef.molLookup, + sizeof(std::uint32_t) * molLookRef.molLookupCount)); + oa(cereal::binary_data(molLookRef.boxAndKindStart, + sizeof(std::uint32_t) * + molLookRef.boxAndKindStartLength)); + oa(cereal::binary_data(molLookRef.boxAndKindSwappableCounts, + sizeof(std::uint32_t) * + molLookRef.boxAndKindSwappableLength)); + oa(cereal::binary_data(molLookRef.molIndex, + sizeof(std::int32_t) * molLookRef.atomCount)); + oa(cereal::binary_data(molLookRef.atomIndex, + sizeof(std::int32_t) * molLookRef.atomCount)); + oa(cereal::binary_data(molLookRef.molKind, + sizeof(std::int32_t) * molLookRef.atomCount)); + oa(cereal::binary_data(molLookRef.atomKind, + sizeof(std::int32_t) * molLookRef.atomCount)); + oa(cereal::binary_data(molLookRef.atomCharge, + sizeof(double) * molLookRef.atomCount)); } - - - - diff --git a/src/CheckpointOutput.h b/src/CheckpointOutput.h index 3e1dcce20..01e65191c 100644 --- a/src/CheckpointOutput.h +++ b/src/CheckpointOutput.h @@ -1,52 +1,42 @@ -/******************************************************************************* -GPU OPTIMIZED MONTE CARLO (GOMC) 2.70 -Copyright (C) 2018 GOMC Group -A copy of the GNU General Public License can be found in the COPYRIGHT.txt -along with this program, also can be found at . -********************************************************************************/ - +/****************************************************************************** +GPU OPTIMIZED MONTE CARLO (GOMC) Copyright (C) GOMC Group +A copy of the MIT License can be found in License.txt with this program or at +. +******************************************************************************/ #ifndef CHECKPOINT_OUTPUT_H -#define CHECKPOINT_OUTPUT__H +#define CHECKPOINT_OUTPUT_H -#include "OutputAbstracts.h" -#include "MoveSettings.h" -#include "Coordinates.h" -#include "MoveBase.h" #include -#include "GOMC_Config.h" + #include "Checkpoint.h" +#include "Coordinates.h" +#include "GOMC_Config.h" +#include "MoveBase.h" +#include "MoveSettings.h" +#include "OutputAbstracts.h" -class CheckpointOutput : public OutputableBase -{ +class CheckpointOutput : public OutputableBase { public: - CheckpointOutput(System & sys, StaticVals const& statV); + CheckpointOutput(System &sys, StaticVals const &statV, Setup &set); - ~CheckpointOutput() - { - } + ~CheckpointOutput() {} virtual void DoOutput(const ulong step); - virtual void DoOutputRestart(const ulong step); - virtual void Init(pdb_setup::Atoms const& atoms, - config_setup::Output const& output); + virtual void DoOutputRestart(const ulong step); + virtual void Init(pdb_setup::Atoms const &atoms, + config_setup::Output const &output); virtual void Sample(const ulong step) {} - private: - void saveCheckpointFile(const ulong & startStep, - MoveSettings & movSetRef, - PRNG & prng, - const Molecules & molRef, - MoleculeLookup & molLookRef); - #if GOMC_LIB_MPI - void saveCheckpointFile(const ulong & startStep, - MoveSettings & movSetRef, - PRNG & prng, - const Molecules & molRef, - MoleculeLookup & molLookRef, - bool & parallelTemperingEnabled, - PRNG & prngPT); - #endif + void saveCheckpointFile(const ulong &startStep, MoveSettings &movSetRef, + PRNG &prng, const Molecules &molRef, + MoleculeLookup &molLookRef); +#if GOMC_LIB_MPI + void saveCheckpointFile(const ulong &startStep, MoveSettings &movSetRef, + PRNG &prng, const Molecules &molRef, + MoleculeLookup &molLookRef, + bool ¶llelTemperingEnabled, PRNG &prngPT); +#endif // To avoid repeating Random numbers // on the GPU, when InitStep is set to 0 @@ -54,21 +44,22 @@ class CheckpointOutput : public OutputableBase // been overwritten by InitStep // If init step isn't used // trueStep == step - ulong & trueStepRef; - MoveSettings & moveSetRef; - MoleculeLookup & molLookupRef; - BoxDimensions & boxDimRef; - Molecules const & molRef; - PRNG & prngRef; - Coordinates & coordCurrRef; + ulong &trueStepRef; + MoveSettings &moveSetRef; + MoleculeLookup &molLookupRef; + BoxDimensions &boxDimRef; + Molecules const &molRef; + PRNG &prngRef; + Coordinates &coordCurrRef; + MolSetup &molSetRef; // 5 + pdb_setup::Atoms &pdbSetupAtomsRef; #if GOMC_LIB_MPI - PRNG & prngPTRef; + PRNG &prngPTRef; #endif bool enableParallelTemperingBool; std::string filename; ulong stepsPerCheckpoint; - }; -#endif +#endif /*CHECKPOINT_OUTPUT_H*/ diff --git a/src/CheckpointSetup.cpp b/src/CheckpointSetup.cpp index 82e2e8278..9e69593da 100644 --- a/src/CheckpointSetup.cpp +++ b/src/CheckpointSetup.cpp @@ -1,131 +1,126 @@ -/******************************************************************************* -GPU OPTIMIZED MONTE CARLO (GOMC) 2.70 -Copyright (C) 2018 GOMC Group -A copy of the GNU General Public License can be found in the COPYRIGHT.txt -along with this program, also can be found at . -********************************************************************************/ +/****************************************************************************** +GPU OPTIMIZED MONTE CARLO (GOMC) Copyright (C) GOMC Group +A copy of the MIT License can be found in License.txt with this program or at +. +******************************************************************************/ -#include #include "CheckpointSetup.h" -CheckpointSetup::CheckpointSetup(ulong & startStep, - ulong & trueStep, - MoleculeLookup & molLookup, - MoveSettings & moveSettings, - Molecules & mol, - PRNG & prng, - Random123Wrapper & r123, - Setup const& set) : - molLookupRef(molLookup), moveSetRef(moveSettings), molRef(mol), prngRef(prng), - r123Ref(r123), startStepRef(startStep), trueStepRef(trueStep) -{ - std::string file = set.config.in.files.checkpoint.name[0]; +#include + #if GOMC_LIB_MPI - filename = sys.ms->replicaInputDirectoryPath + file; +CheckpointSetup::CheckpointSetup(ulong &startStep, ulong &trueStep, + MoleculeLookup &molLookup, + MoveSettings &moveSettings, Molecules &mol, + PRNG &prng, Random123Wrapper &r123, Setup &set, + const bool ¶llelTemperingEnabled, + PRNG &prngPT, + const std::string &replicaInputDirectoryPath) + : molLookupRef(molLookup), moveSetRef(moveSettings), molRef(mol), + prngRef(prng), r123Ref(r123), startStepRef(startStep), + trueStepRef(trueStep), molSetRef(set.mol), ffSetupRef(set.ff), + pdbAtomsRef(set.pdb.atoms), + startIdxMolecules(set.mol.molVars.startIdxMolecules), + parallelTemperingIsEnabled(parallelTemperingEnabled), prngPT(prngPT), + filename(replicaInputDirectoryPath + + set.config.in.files.checkpoint.name[0]), + parallelTemperingWasEnabled(false) {} #else - filename = file; +CheckpointSetup::CheckpointSetup(ulong &startStep, ulong &trueStep, + MoleculeLookup &molLookup, + MoveSettings &moveSettings, Molecules &mol, + PRNG &prng, Random123Wrapper &r123, Setup &set) + : molLookupRef(molLookup), moveSetRef(moveSettings), molRef(mol), + prngRef(prng), r123Ref(r123), startStepRef(startStep), + trueStepRef(trueStep), molSetRef(set.mol), ffSetupRef(set.ff), + pdbAtomsRef(set.pdb.atoms), + startIdxMolecules(set.mol.molVars.startIdxMolecules), + filename(set.config.in.files.checkpoint.name[0]) {} #endif -} -CheckpointSetup::~CheckpointSetup(){} +CheckpointSetup::~CheckpointSetup() {} +std::string CheckpointSetup::getFileName() { return filename; } -std::string CheckpointSetup::getFileName(){ - return filename; -} - -void CheckpointSetup::loadCheckpointFile(){ - // create and open a character archive for intput +void CheckpointSetup::loadCheckpointFile() { + // create and open a character archive for input std::ifstream ifs(filename); - if (!ifs.is_open()){ + if (!ifs.is_open()) { fprintf(stderr, "Error opening checkpoint input file %s\n", filename.c_str()); exit(EXIT_FAILURE); } cereal::BinaryInputArchive ia(ifs); ia >> chkObj; + SetMoleculeLookup(); + molLookupRef.AllocateMemory(molLookupRef.molLookupCount, + molLookupRef.atomCount, + molLookupRef.boxAndKindStartLength, + molLookupRef.boxAndKindSwappableLength); + // Dynamic deep copy is done directly from serialization into allocated memory + + ia(cereal::binary_data(molLookupRef.molLookup, + sizeof(std::uint32_t) * molLookupRef.molLookupCount)); + ia(cereal::binary_data(molLookupRef.boxAndKindStart, + sizeof(std::uint32_t) * + molLookupRef.boxAndKindStartLength)); + ia(cereal::binary_data(molLookupRef.boxAndKindSwappableCounts, + sizeof(std::uint32_t) * + molLookupRef.boxAndKindSwappableLength)); + ia(cereal::binary_data(molLookupRef.molIndex, + sizeof(std::int32_t) * molLookupRef.atomCount)); + ia(cereal::binary_data(molLookupRef.atomIndex, + sizeof(std::int32_t) * molLookupRef.atomCount)); + ia(cereal::binary_data(molLookupRef.molKind, + sizeof(std::int32_t) * molLookupRef.atomCount)); + ia(cereal::binary_data(molLookupRef.atomKind, + sizeof(std::int32_t) * molLookupRef.atomCount)); + ia(cereal::binary_data(molLookupRef.atomCharge, + sizeof(double) * molLookupRef.atomCount)); SetCheckpointData(); std::cout << "Checkpoint loaded from " << filename << std::endl; } -void CheckpointSetup::InitOver(Molecules & molRef){ - SetMolecules(molRef); - SetMoleculeKindDictionary(molRef); -} +void CheckpointSetup::InitOver() { SetMolecules(); } -void CheckpointSetup::SetCheckpointData (){ +void CheckpointSetup::SetCheckpointData() { SetStepNumber(); SetTrueStepNumber(); SetMoveSettings(); SetPRNGVariables(); SetR123Variables(); SetMolecules(); - SetMoleculeKindDictionary(); - SetMoleculeIndices(); + SetMoleculeSetup(); + SetPDBSetupAtoms(); } #if GOMC_LIB_MPI -void CheckpointSetup::SetCheckpointData (bool & parallelTemperingIsEnabled, - PRNG & prngPT){ +void CheckpointSetup::SetCheckpointData(const bool ¶llelTemperingIsEnabled, + PRNG &prngPT) { SetStepNumber(); SetTrueStepNumber(); SetMoveSettings(); SetPRNGVariables(); SetR123Variables(); SetMolecules(); - SetMoleculeKindDictionary(); - SetMoleculeIndices(); + SetMoleculeSetup(); + SetPDBSetupAtoms(); SetParallelTemperingWasEnabled(); - if(parallelTemperingIsEnabled && parallelTemperingWasEnabled) - SetPRNGVariablesPT(); + if (parallelTemperingIsEnabled && parallelTemperingWasEnabled) + SetPRNGVariablesPT(prngPT); } #endif -void CheckpointSetup::SetStepNumber() -{ - startStepRef = chkObj.stepNumber; -} +void CheckpointSetup::SetStepNumber() { startStepRef = chkObj.stepNumber; } -void CheckpointSetup::SetTrueStepNumber() -{ - printf("%-40s %-lu \n", "Info: Loading true step from checkpoint", chkObj.trueStepNumber); +void CheckpointSetup::SetTrueStepNumber() { + printf("%-40s %-lu\n", "Info: Loading true step from checkpoint", + chkObj.trueStepNumber); trueStepRef = chkObj.trueStepNumber; } -void CheckpointSetup::SetMolecules(Molecules& mols) -{ - /* Original Start Indices are for space demarcation in trajectory frame */ - mols.originalStart = vect::transfer(chkObj.originalStartVec); - /* Kinds store accessory molecule data such as residue, charge, etc */ - mols.originalKIndex = vect::transfer(chkObj.originalKIndexVec); -} - -// Pass mol reference because the old reference might break after -// the InitOver call.. -void CheckpointSetup::SetMoleculeKindDictionary(Molecules& mols){ - // Kind indices and name map - std::map nameIndexMap; - for (uint mk = 0 ; mk < mols.kindsCount; mk++) - nameIndexMap[mols.kinds[mk].name] = (uint32_t)mk; - - for (uint mk = 0 ; mk < mols.kindsCount; mk++) - mols.originalKIndex2CurrentKIndex[chkObj.originalNameIndexMap[mols.kinds[mk].name]] - = nameIndexMap[mols.kinds[mk].name]; -} - -void CheckpointSetup::SetMoleculeKindDictionary(){ - // Kind indices and name map - std::map nameIndexMap; - for (uint mk = 0 ; mk < molRef.kindsCount; mk++) - nameIndexMap[molRef.kinds[mk].name] = (uint32_t)mk; - - for (uint mk = 0 ; mk < molRef.kindsCount; mk++) - molRef.originalKIndex2CurrentKIndex[chkObj.originalNameIndexMap[molRef.kinds[mk].name]] - = nameIndexMap[molRef.kinds[mk].name]; -} - -void CheckpointSetup::SetMoveSettings() -{ +void CheckpointSetup::SetMoveSettings() { + // Move Settings Vectors moveSetRef.scale = chkObj.scaleVec; moveSetRef.acceptPercent = chkObj.acceptPercentVec; moveSetRef.accepted = chkObj.acceptedVec; @@ -134,50 +129,97 @@ void CheckpointSetup::SetMoveSettings() moveSetRef.tempTries = chkObj.tempTriesVec; moveSetRef.mp_tries = chkObj.mp_triesVec; moveSetRef.mp_accepted = chkObj.mp_acceptedVec; - moveSetRef.mp_t_max = chkObj.mp_t_maxVec; + moveSetRef.mp_interval_accepted = chkObj.mp_interval_acceptedVec; + moveSetRef.mp_interval_tries = chkObj.mp_interval_triesVec; moveSetRef.mp_r_max = chkObj.mp_r_maxVec; + moveSetRef.mp_t_max = chkObj.mp_t_maxVec; + moveSetRef.isSingleMoveAccepted = chkObj.isSingleMoveAcceptedVec; } -void CheckpointSetup::SetPRNGVariables() -{ +void CheckpointSetup::SetPRNGVariables() { prngRef.GetGenerator()->load(chkObj.saveArray); - prngRef.GetGenerator()->pNext = prngRef.GetGenerator()->state + chkObj.seedLocation; + prngRef.GetGenerator()->pNext = + prngRef.GetGenerator()->state + chkObj.seedLocation; prngRef.GetGenerator()->left = chkObj.seedLeft; prngRef.GetGenerator()->seedValue = chkObj.seedValue; } -void CheckpointSetup::SetR123Variables() -{ +void CheckpointSetup::SetR123Variables() { r123Ref.SetRandomSeed(chkObj.seedValue); } -void CheckpointSetup::SetMolecules() -{ - /* Original Start Indices are for space demarcation in trajectory frame */ - molRef.originalStart = vect::transfer(chkObj.originalStartVec); - /* Kinds store accessory molecule data such as residue, charge, etc */ - molRef.originalKIndex = vect::transfer(chkObj.originalKIndexVec); -} - -void CheckpointSetup::SetMoleculeIndices(){ - /* Original Mol Indices are for constant trajectory output from start to finish of a single run*/ - molLookupRef.originalMoleculeIndices = vect::transfer(chkObj.originalMoleculeIndicesVec); - /* Permuted Mol Indices are for following single molecules as molLookup permutes the indices and continuing the next run*/ - molLookupRef.permutedMoleculeIndices = vect::transfer(chkObj.permutedMoleculeIndicesVec); +void CheckpointSetup::SetMolecules() { + molRef.restartOrderedStart = + new uint[chkObj.originalMolSetup.molVars.moleculeIteration + 1]; + /* If new run, originalStart & originalKIndex and start & kIndex are identical + */ + molRef.restartOrderedStart = vect::TransferInto( + molRef.restartOrderedStart, chkObj.restartedStartVec); +} + +void CheckpointSetup::SetMoleculeLookup() { + /* Original Mol Indices are for constant trajectory output from start to + * finish of a single run*/ + molLookupRef = chkObj.originalMoleculeLookup; +} + +void CheckpointSetup::SetMoleculeSetup() { + molSetRef = chkObj.originalMolSetup; + molSetRef.AssignKinds(molSetRef.molVars, ffSetupRef); +} + +void CheckpointSetup::SetPDBSetupAtoms() { + uint p, d, trajectoryI, dataI, placementStart, placementEnd, dataStart, + dataEnd; + for (int mol = 0; mol < molLookupRef.molLookupCount; ++mol) { + trajectoryI = molLookupRef.molLookup[mol]; + dataI = mol; + // Loop through particles in mol. + GetOriginalRangeStartStop(placementStart, placementEnd, trajectoryI); + GetRestartRangeStartStop(dataStart, dataEnd, dataI); + for (p = placementStart, d = dataStart; p < placementEnd; ++p, ++d) { + chkObj.originalAtoms.x[p] = pdbAtomsRef.x[d]; + chkObj.originalAtoms.y[p] = pdbAtomsRef.y[d]; + chkObj.originalAtoms.z[p] = pdbAtomsRef.z[d]; + chkObj.originalAtoms.beta[p] = pdbAtomsRef.beta[d]; + chkObj.originalAtoms.occ[p] = pdbAtomsRef.occ[d]; + chkObj.originalAtoms.box[p] = pdbAtomsRef.box[d]; + } + } + for (int b = 0; b < BOX_TOTAL; ++b) { + chkObj.originalAtoms.numAtomsInBox[b] = pdbAtomsRef.numAtomsInBox[b]; + chkObj.originalAtoms.min[b] = pdbAtomsRef.min[b]; + chkObj.originalAtoms.max[b] = pdbAtomsRef.max[b]; + } + for (int b = 0; b < BOX_TOTAL + 1; ++b) { + chkObj.originalAtoms.boxAtomOffset[b] = pdbAtomsRef.boxAtomOffset[b]; + } + // Should do a default assignment of the vectors and primitives. + pdbAtomsRef = chkObj.originalAtoms; } - #if GOMC_LIB_MPI -bool CheckpointSetup::SetParallelTemperingWasEnabled() -{ +void CheckpointSetup::SetParallelTemperingWasEnabled() { parallelTemperingWasEnabled = (bool)chkObj.parallelTemperingEnabled; } -void CheckpointSetup::SetPRNGVariablesPT(PRNG & prng) -{ +void CheckpointSetup::SetPRNGVariablesPT(PRNG &prng) { prngPT.GetGenerator()->load(chkObj.saveArrayPT); - prngPT.GetGenerator()->pNext = prngPT.GetGenerator()->state + chkObj.seedLocationPT; + prngPT.GetGenerator()->pNext = + prngPT.GetGenerator()->state + chkObj.seedLocationPT; prngPT.GetGenerator()->left = chkObj.seedLeftPT; prngPT.GetGenerator()->seedValue = chkObj.seedValuePT; } #endif + +void CheckpointSetup::GetRestartRangeStartStop(uint &_start, uint &stop, + const uint m) const { + _start = chkObj.restartedStartVec[m]; + stop = chkObj.restartedStartVec[m + 1]; +} + +void CheckpointSetup::GetOriginalRangeStartStop(uint &_start, uint &stop, + const uint m) const { + _start = chkObj.originalStartVec[m]; + stop = chkObj.originalStartVec[m + 1]; +} \ No newline at end of file diff --git a/src/CheckpointSetup.h b/src/CheckpointSetup.h index bf231550a..632fc36af 100644 --- a/src/CheckpointSetup.h +++ b/src/CheckpointSetup.h @@ -1,80 +1,69 @@ -/******************************************************************************* -GPU OPTIMIZED MONTE CARLO (GOMC) 2.70 -Copyright (C) 2018 GOMC Group -A copy of the GNU General Public License can be found in the COPYRIGHT.txt -along with this program, also can be found at . -********************************************************************************/ - +/****************************************************************************** +GPU OPTIMIZED MONTE CARLO (GOMC) Copyright (C) GOMC Group +A copy of the MIT License can be found in License.txt with this program or at +. +******************************************************************************/ #ifndef CHECKPOINT_SETUP_H -#define CHECKPOINT_SETUP__H +#define CHECKPOINT_SETUP_H -#include "MoveSettings.h" +#include + +#include "Checkpoint.h" +#include "FFSetup.h" #include "MoleculeLookup.h" #include "Molecules.h" +#include "MoveSettings.h" #include "PRNG.h" #include "Random123Wrapper.h" - -#include #include "VectorLib.h" //for transfer. -#include "Checkpoint.h" - - -class CheckpointSetup -{ +class CheckpointSetup { public: - CheckpointSetup(ulong & startStep, - ulong & trueStep, - MoleculeLookup & molLookup, - MoveSettings & moveSettings, - Molecules & mol, - PRNG & prng, - Random123Wrapper & r123, - Setup const& set); #if GOMC_LIB_MPI - - CheckpointSetup(ulong & startStep, - ulong & trueStep, - MoleculeLookup & molLookup, - MoveSettings & moveSettings, - Molecules & mol, - PRNG & prng, - Random123Wrapper & r123, - Setup const& set, - bool & parallelTemperingEnabled, - PRNG & prngPT); + CheckpointSetup(ulong &startStep, ulong &trueStep, MoleculeLookup &molLookup, + MoveSettings &moveSettings, Molecules &mol, PRNG &prng, + Random123Wrapper &r123, Setup &set, + const bool ¶llelTemperingEnabled, PRNG &prngPT, + const std::string &replicaInputDirectoryPath); +#else + CheckpointSetup(ulong &startStep, ulong &trueStep, MoleculeLookup &molLookup, + MoveSettings &moveSettings, Molecules &mol, PRNG &prng, + Random123Wrapper &r123, Setup &set); + #endif ~CheckpointSetup(); void loadCheckpointFile(); - void InitOver(Molecules & molRef); + void InitOver(); private: void SetCheckpointData(); - #if GOMC_LIB_MPI - void SetCheckpointData(bool & parallelTemperingEnabled, - PRNG & prngPT); - #endif +#if GOMC_LIB_MPI + void SetCheckpointData(const bool ¶llelTemperingEnabled, PRNG &prngPT); +#endif std::string getFileName(); void SetStepNumber(); void SetTrueStepNumber(); - void SetMolecules(Molecules& mols); - void SetMoleculeKindDictionary(Molecules& mols); + void SetMolecules(Molecules &mols); void SetMoveSettings(); void SetPRNGVariables(); void SetR123Variables(); void SetMolecules(); - void SetMoleculeKindDictionary(); - void SetMoleculeIndices(); -#if GOMC_LIB_MPI + void SetMoleculeLookup(); + void SetMoleculeSetup(); + void SetPDBSetupAtoms(); +#if GOMC_LIB_MPI void SetParallelTemperingWasEnabled(); - void SetPRNGVariablesPT(PRNG & prng); + void SetPRNGVariablesPT(PRNG &prng); #endif -#if GOMC_GTEST + void GetOriginalRangeStartStop(uint &_start, uint &stop, const uint m) const; + void GetRestartRangeStartStop(uint &_start, uint &stop, const uint m) const; + +#if GOMC_GTEST || GOMC_GTEST_MPI #endif @@ -85,20 +74,26 @@ class CheckpointSetup // been overwritten by InitStep // If init step isn't used // trueStep == step - ulong & startStepRef; - ulong & trueStepRef; - MoveSettings & moveSetRef; - PRNG & prngRef; - Random123Wrapper & r123Ref; - Molecules & molRef; - MoleculeLookup & molLookupRef; + ulong &startStepRef; + ulong &trueStepRef; + MoveSettings &moveSetRef; + PRNG &prngRef; + Random123Wrapper &r123Ref; + Molecules &molRef; + MoleculeLookup &molLookupRef; + MolSetup &molSetRef; // 5 + FFSetup &ffSetupRef; + pdb_setup::Atoms &pdbAtomsRef; + + std::vector startIdxMolecules; + #if GOMC_LIB_MPI bool parallelTemperingWasEnabled; - bool & parallelTemperingIsEnabled; - PRNG & prngPT; + const bool ¶llelTemperingIsEnabled; + PRNG &prngPT; #endif - Checkpoint chkObj; + Checkpoint chkObj; friend class CheckpointOutput; }; -#endif +#endif /*CHECKPOINT_SETUP_H*/ diff --git a/src/Clock.h b/src/Clock.h index 74f99c22f..e6b411a4a 100644 --- a/src/Clock.h +++ b/src/Clock.h @@ -1,17 +1,18 @@ -/******************************************************************************* -GPU OPTIMIZED MONTE CARLO (GOMC) 2.70 -Copyright (C) 2018 GOMC Group -A copy of the GNU General Public License can be found in the COPYRIGHT.txt -along with this program, also can be found at . -********************************************************************************/ +/****************************************************************************** +GPU OPTIMIZED MONTE CARLO (GOMC) Copyright (C) GOMC Group +A copy of the MIT License can be found in License.txt with this program or at +. +******************************************************************************/ #ifndef CLOCK_H #define CLOCK_H -//clock() function; CLOCKS_PER_SEC constant +// clock() function; CLOCKS_PER_SEC constant #include -#include "BasicTypes.h" //uint, ulong -#include //for cout + #include +#include //for cout + +#include "BasicTypes.h" //uint, ulong #if defined(__linux__) || defined(__APPLE__) #include //for timing #elif (_WIN32) || (__CYGWIN__) @@ -19,11 +20,12 @@ along with this program, also can be found at . #endif struct Clock { - Clock(): lastTime(0.0), stepsPerOut(0), prevStep(0), lastStep(0) {} - void Init(const ulong steps, const ulong totSt, const ulong startStep) - { + Clock() + : lastTime(0.0), stepsPerOut(0), prevStep(0), firstStep(0), lastStep(0) {} + void Init(const ulong steps, const ulong totSt, const ulong startStep) { stepsPerOut = steps; prevStep = startStep; + firstStep = startStep; #if defined(__linux__) || defined(__APPLE__) gettimeofday(&tv, &tz); strt = (double)tv.tv_sec + (double)tv.tv_usec / 1000000; @@ -40,7 +42,6 @@ struct Clock { void CompletionTime(uint &day, uint &hr, uint &min); private: - #if defined(__linux__) || defined(__APPLE__) struct timeval tv; struct timezone tz; @@ -48,11 +49,10 @@ struct Clock { #elif (_WIN32) || (__CYGWIN__) clock_t strt, stop, lastTime; #endif - ulong stepsPerOut, prevStep, lastStep; + ulong stepsPerOut, prevStep, firstStep, lastStep; }; -inline void Clock::CheckTime(const ulong step) -{ +inline void Clock::CheckTime(const ulong step) { ulong stepDelta = step - prevStep; double speed = 0.0; if (stepDelta == stepsPerOut && step != lastStep) { @@ -68,27 +68,27 @@ inline void Clock::CheckTime(const ulong step) prevStep = step; lastTime = currTime; CompletionTime(day, hr, min); - printf("Steps/sec: %7.3f, Simulation ends in: %3d d: %3d h: %3d m \n\n", - speed, day, hr, min); + printf("Steps/sec: %7.3f, Simulation ends in: %3d d: %3d h: %3d m\n", speed, + day, hr, min); + // Coerce C++ to flush the buffer so this is written immediately + std::cout << std::endl; } else if (step == lastStep) { #if defined(__linux__) || defined(__APPLE__) gettimeofday(&tv, &tz); stop = (double)tv.tv_sec + (double)tv.tv_usec / 1000000; - std::cout << "Simulation Time (total): " << (stop - strt) - << " sec." << std::endl; + std::cout << "Simulation Time (total): " << (stop - strt) << " sec." + << std::endl; #elif (_WIN32) || (__CYGWIN__) stop = clock(); std::cout << "Simulation Time (total): " - << (((double)stop - strt) / CLOCKS_PER_SEC) - << " sec." << std::endl; + << (((double)stop - strt) / CLOCKS_PER_SEC) << " sec." + << std::endl; #endif - } } -inline void Clock::SetStart() -{ +inline void Clock::SetStart() { #if defined(__linux__) || defined(__APPLE__) gettimeofday(&tv, &tz); strt = (double)tv.tv_sec + (double)tv.tv_usec / 1000000; @@ -97,8 +97,7 @@ inline void Clock::SetStart() #endif } -inline void Clock::SetStop() -{ +inline void Clock::SetStop() { #if defined(__linux__) || defined(__APPLE__) gettimeofday(&tv, &tz); stop = (double)tv.tv_sec + (double)tv.tv_usec / 1000000; @@ -107,8 +106,7 @@ inline void Clock::SetStop() #endif } -inline double Clock::GetTimDiff() -{ +inline double Clock::GetTimDiff() { #if defined(__linux__) || defined(__APPLE__) return (stop - strt); #elif (_WIN32) || (__CYGWIN__) @@ -116,13 +114,13 @@ inline double Clock::GetTimDiff() #endif } -inline void Clock::CompletionTime(uint &day, uint &hr, uint &min) -{ +inline void Clock::CompletionTime(uint &day, uint &hr, uint &min) { double speed = 0.0; #if defined(__linux__) || defined(__APPLE__) - speed = (double)(prevStep) / (lastTime - strt); + speed = (double)(prevStep - firstStep) / (lastTime - strt); #elif (_WIN32) || (__CYGWIN__) - speed = (double)(prevStep) / ((double)(lastTime - strt) / CLOCKS_PER_SEC); + speed = (double)(prevStep - firstStep) / + ((double)(lastTime - strt) / CLOCKS_PER_SEC); #endif ulong rem = lastStep - prevStep; ulong sec = rem / speed; diff --git a/src/ConfigSetup.cpp b/src/ConfigSetup.cpp index 03910ec4b..263d5030a 100644 --- a/src/ConfigSetup.cpp +++ b/src/ConfigSetup.cpp @@ -1,22 +1,20 @@ -/******************************************************************************* -GPU OPTIMIZED MONTE CARLO (GOMC) 2.70 -Copyright (C) 2018 GOMC Group -A copy of the GNU General Public License can be found in the COPYRIGHT.txt -along with this program, also can be found at . -********************************************************************************/ -#include //for function handle storage. +/****************************************************************************** +GPU OPTIMIZED MONTE CARLO (GOMC) Copyright (C) GOMC Group +A copy of the MIT License can be found in License.txt with this program or at +. +******************************************************************************/ +#include "ConfigSetup.h" + +#include +#include //for function handle storage. #include //for var names, etc. #include -#include - -#include "ConfigSetup.h" #ifndef DBL_MAX #define DBL_MAX 1.7976931348623158e+308 #endif -ConfigSetup::ConfigSetup(void) -{ +ConfigSetup::ConfigSetup(void) { int i; exptMode = false; in.restart.enable = false; @@ -54,7 +52,7 @@ ConfigSetup::ConfigSetup(void) in.ffKind.numOfKinds = 0; sys.exclude.EXCLUDE_KIND = UINT_MAX; in.prng.kind = ""; - for(i = 0; i < BOX_TOTAL; i++) { + for (i = 0; i < BOX_TOTAL; i++) { in.files.pdb.name[i] = ""; in.files.psf.name[i] = ""; in.files.binaryCoorInput.name[i] = ""; @@ -73,6 +71,7 @@ ConfigSetup::ConfigSetup(void) sys.T.inKelvin = DBL_MAX; sys.ff.VDW_KIND = UINT_MAX; sys.ff.doTailCorr = true; + sys.ff.doImpulsePressureCorr = false; sys.ff.rswitch = DBL_MAX; sys.ff.cutoff = DBL_MAX; sys.ff.cutoffLow = DBL_MAX; @@ -81,6 +80,8 @@ ConfigSetup::ConfigSetup(void) sys.moves.rotate = DBL_MAX; sys.moves.intraSwap = DBL_MAX; sys.moves.multiParticleEnabled = false; + sys.moves.multiParticleLiquid = true; + sys.moves.multiParticleGas = false; sys.moves.multiParticle = DBL_MAX; sys.moves.multiParticleBrownian = DBL_MAX; sys.moves.regrowth = DBL_MAX; @@ -139,157 +140,190 @@ ConfigSetup::ConfigSetup(void) out.statistics.vars.density.fluct = false; } -int ConfigSetup::stringtoi(const std::string& s) -{ +int ConfigSetup::stringtoi(const std::string &s) { std::istringstream str(s); uint i; str >> i; return i; } -double ConfigSetup::stringtod(const std::string& s) -{ +double ConfigSetup::stringtod(const std::string &s) { std::istringstream str(s); double i; str >> i; return i; } -bool ConfigSetup::checkBool(std::string str) -{ - uint k; +bool ConfigSetup::checkBool(std::string str) { + // short circuit for long strings + if (str.length() > 5) { + std::cout << "ERROR: " << str << "couldn't be recognized!" << std::endl; + exit(EXIT_FAILURE); + } + // capitalize string - for(k = 0; k < str.length(); k++) { + for (uint k = 0; k < str.length(); k++) { str[k] = toupper(str[k]); } - if(str == "ON" || str == "TRUE" || str == "YES") + if (str == "ON" || str == "TRUE" || str == "YES") return true; - else if(str == "OFF" || str == "FALSE" || str == "NO") + else if (str == "OFF" || str == "FALSE" || str == "NO") return false; - std::cout << "Error: " << str << "couldn't be recognized!" << std::endl; + std::cout << "ERROR: " << str << "couldn't be recognized!" << std::endl; exit(EXIT_FAILURE); } -bool ConfigSetup::CheckString(std::string str1, std::string str2) -{ - for(uint k = 0; k < str1.length(); k++) { +// Same as checkBool but doesn't exit with an ERROR if the string doesn't +// represent a boolean value. Use for cases where we aren't sure the argument +// string should be a boolean. +bool ConfigSetup::isBool(std::string str) { + // short circuit for long strings + if (str.length() > 5) + return false; + + // capitalize string + for (uint k = 0; k < str.length(); k++) { + str[k] = toupper(str[k]); + } + + return (str == "ON" || str == "TRUE" || str == "YES" || str == "OFF" || + str == "FALSE" || str == "NO"); +} + +bool ConfigSetup::CheckString(std::string str1, std::string str2) { + for (uint k = 0; k < str1.length(); k++) { str1[k] = toupper(str1[k]); } - for(uint j = 0; j < str2.length(); j++) { + for (uint j = 0; j < str2.length(); j++) { str2[j] = toupper(str2[j]); } return (str1 == str2); } -void ConfigSetup::Init(const char *fileName, MultiSim const*const& multisim) -{ +void ConfigSetup::Init(const char *fileName, MultiSim const *const &multisim) { std::vector line; reader.Open(fileName); printf("\n%-40s %-s\n", "Reading Input File:", fileName); - while(reader.readNextLine(line)) { - if(line.size() == 0) + while (reader.readNextLine(line)) { + if (line.size() == 0) continue; - if(CheckString(line[0], "Restart")) { + if (CheckString(line[0], "Restart")) { in.restart.enable = checkBool(line[1]); - if(in.restart.enable) { - printf("%-40s %-s \n", "Info: Restart simulation", "Active"); + if (in.restart.enable) { + printf("%-40s %-s \n", "Info: Restart simulation", "Active"); } - } else if(CheckString(line[0], "FirstStep")) { + } else if (CheckString(line[0], "FirstStep")) { in.restart.step = stringtoi(line[1]); - } else if(CheckString(line[0], "PRNG")) { - in.prng.kind = line[1]; - if("RANDOM" == line[1]) + } else if (CheckString(line[0], "PRNG")) { + if (line[1] == "RANDOM") { printf("%-40s %-s \n", "Info: Random seed", "Active"); - } else if(CheckString(line[0], "PRNG_ParallelTempering")) { + in.prng.kind = line[1]; + } else if (line[1] == "INTSEED") { + printf("%-40s %-s \n", "Info: Integer seed", "Active"); + in.prng.kind = line[1]; + } else { + std::cout << "ERROR: PRNG can only be \"RANDOM\" or \"INTSEED\"!\n"; + exit(EXIT_FAILURE); + } + } else if (CheckString(line[0], "PRNG_ParallelTempering")) { in.prngParallelTempering.kind = line[1]; - if("RANDOM" == line[1]) + if ("RANDOM" == line[1]) printf("%-40s %-s \n", "Info: Random seed", "Active"); - } else if(CheckString(line[0], "ParaTypeCHARMM")) { - if(checkBool(line[1])) { + } else if (CheckString(line[0], "ParaTypeCHARMM")) { + if (checkBool(line[1])) { in.ffKind.numOfKinds++; in.ffKind.isEXOTIC = false; in.ffKind.isMARTINI = false; in.ffKind.isCHARMM = true; - printf("%-40s %-s \n", "Info: PARAMETER file", "CHARMM format!"); + printf("%-40s %-s \n", "Info: Parameter file", "CHARMM format"); } - } else if(CheckString(line[0], "ParaTypeEXOTIC")) { - if(checkBool(line[1])) { + } else if (CheckString(line[0], "ParaTypeEXOTIC")) { + if (checkBool(line[1])) { in.ffKind.numOfKinds++; in.ffKind.isCHARMM = false; in.ffKind.isMARTINI = false; in.ffKind.isEXOTIC = true; - printf("%-40s %-s \n", "Info: PARAMETER file", "MIE format!"); + printf("%-40s %-s \n", "Info: Parameter file", "MIE format"); } - } else if(CheckString(line[0], "ParaTypeMIE")) { - if(checkBool(line[1])) { + } else if (CheckString(line[0], "ParaTypeMIE")) { + if (checkBool(line[1])) { in.ffKind.numOfKinds++; in.ffKind.isCHARMM = false; in.ffKind.isMARTINI = false; in.ffKind.isEXOTIC = true; - printf("%-40s %-s \n", "Info: PARAMETER file", "MIE format!"); + printf("%-40s %-s \n", "Info: Parameter file", "MIE format"); } - } else if(CheckString(line[0], "ParaTypeMARTINI")) { - if(checkBool(line[1])) { - in.ffKind.numOfKinds ++; + } else if (CheckString(line[0], "ParaTypeMARTINI")) { + if (checkBool(line[1])) { + in.ffKind.numOfKinds++; in.ffKind.isEXOTIC = false; in.ffKind.isMARTINI = true; in.ffKind.isCHARMM = true; - printf("%-40s %-s \n", "Info: PARAMETER file", "MARTINI using CHARMM format!"); + printf("%-40s %-s \n", "Info: Parameter file", + "MARTINI using CHARMM format"); } - } else if(CheckString(line[0], "Parameters")) { - if(line.size() > 1){ + } else if (CheckString(line[0], "Parameters")) { + if (line.size() > 1) { in.files.param.push_back(config_setup::FileName(line[1], true)); } - } else if(CheckString(line[0], "Coordinates")) { + } else if (CheckString(line[0], "Coordinates")) { uint boxnum = stringtoi(line[1]); - if(boxnum >= BOX_TOTAL) { - std::cout << "Error: Simulation requires " << BOX_TOTAL << " PDB file(s)!\n"; + if (boxnum >= BOX_TOTAL) { + std::cout << "ERROR: Simulation requires " << BOX_TOTAL + << " PDB file(s)!\n"; exit(EXIT_FAILURE); } if (multisim != NULL) { - in.files.pdb.name[boxnum] = multisim->replicaInputDirectoryPath + line[2]; + in.files.pdb.name[boxnum] = + multisim->replicaInputDirectoryPath + line[2]; } else { in.files.pdb.name[boxnum] = line[2]; } in.files.pdb.defined[boxnum] = true; - } else if(CheckString(line[0], "Structure")) { + } else if (CheckString(line[0], "Structure")) { uint boxnum = stringtoi(line[1]); - if(boxnum >= BOX_TOTAL) { - std::cout << "Error: Simulation requires " << BOX_TOTAL << " PSF file(s)!\n"; + if (boxnum >= BOX_TOTAL) { + std::cout << "ERROR: Simulation requires " << BOX_TOTAL + << " PSF file(s)!\n"; exit(EXIT_FAILURE); } if (multisim != NULL) { - in.files.psf.name[boxnum] = multisim->replicaInputDirectoryPath + line[2]; + in.files.psf.name[boxnum] = + multisim->replicaInputDirectoryPath + line[2]; } else { in.files.psf.name[boxnum] = line[2]; } in.files.psf.defined[boxnum] = true; - } else if(CheckString(line[0], "binCoordinates")) { + } else if (CheckString(line[0], "binCoordinates")) { uint boxnum = stringtoi(line[1]); - if(boxnum >= BOX_TOTAL) { - std::cout << "Error: Simulation requires " << BOX_TOTAL << " binary coordinate file(s)!\n"; + if (boxnum >= BOX_TOTAL) { + std::cout << "ERROR: Simulation requires " << BOX_TOTAL + << " binary coordinate file(s)!\n"; exit(EXIT_FAILURE); } if (multisim != NULL) { - in.files.binaryCoorInput.name[boxnum] = multisim->replicaInputDirectoryPath + line[2]; + in.files.binaryCoorInput.name[boxnum] = + multisim->replicaInputDirectoryPath + line[2]; } else { in.files.binaryCoorInput.name[boxnum] = line[2]; } in.files.binaryCoorInput.defined[boxnum] = true; in.restart.restartFromBinaryCoorFile = true; - } else if(CheckString(line[0], "binVelocities")) { + } else if (CheckString(line[0], "binVelocities")) { uint boxnum = stringtoi(line[1]); - if(boxnum >= BOX_TOTAL) { - std::cout << "Error: Simulation requires " << BOX_TOTAL << " binary velocity file(s)!\n"; + if (boxnum >= BOX_TOTAL) { + std::cout << "ERROR: Simulation requires " << BOX_TOTAL + << " binary velocity file(s)!\n"; exit(EXIT_FAILURE); } if (multisim != NULL) { - in.files.binaryVelInput.name[boxnum] = multisim->replicaInputDirectoryPath + line[2]; + in.files.binaryVelInput.name[boxnum] = + multisim->replicaInputDirectoryPath + line[2]; } else { in.files.binaryVelInput.name[boxnum] = line[2]; } @@ -298,105 +332,122 @@ void ConfigSetup::Init(const char *fileName, MultiSim const*const& multisim) // If we read the binary vel, we also output the restart vel. Otherwise // we dont have any output velocity out.restart_vel.settings.enable = true; - } else if(CheckString(line[0], "extendedSystem")) { + } else if (CheckString(line[0], "extendedSystem")) { uint boxnum = stringtoi(line[1]); - if(boxnum >= BOX_TOTAL) { - std::cout << "Error: Simulation requires " << BOX_TOTAL << " extended system file(s)!\n"; + if (boxnum >= BOX_TOTAL) { + std::cout << "ERROR: Simulation requires " << BOX_TOTAL + << " extended system file(s)!\n"; exit(EXIT_FAILURE); } if (multisim != NULL) { - in.files.xscInput.name[boxnum] = multisim->replicaInputDirectoryPath + line[2]; + in.files.xscInput.name[boxnum] = + multisim->replicaInputDirectoryPath + line[2]; } else { in.files.xscInput.name[boxnum] = line[2]; } in.files.xscInput.defined[boxnum] = true; in.restart.restartFromXSCFile = true; - } else if(CheckString(line[0], "Checkpoint")) { - if (line.size() == 3){ - in.files.checkpoint.defined[0] = checkBool(line[1]); - in.restart.restartFromCheckpoint = checkBool(line[1]); - if(multisim != NULL) { - in.files.checkpoint.name[0] = multisim->replicaInputDirectoryPath + line[2]; + } else if (CheckString(line[0], "Checkpoint")) { + if (line.size() == 3) { + in.files.checkpoint.defined[0] = in.restart.restartFromCheckpoint = + checkBool(line[1]); + if (multisim != NULL) { + in.files.checkpoint.name[0] = + multisim->replicaInputDirectoryPath + line[2]; } else { in.files.checkpoint.name[0] = line[2]; } } else { - in.files.checkpoint.defined[0] = true; - in.restart.restartFromCheckpoint = true; - if(multisim != NULL) { - in.files.checkpoint.name[0] = multisim->replicaInputDirectoryPath + line[1]; + if (isBool(line[1])) { + in.files.checkpoint.defined[0] = in.restart.restartFromCheckpoint = + checkBool(line[1]); + in.files.checkpoint.name[0] = ""; } else { - in.files.checkpoint.name[0] = line[1]; + in.files.checkpoint.defined[0] = in.restart.restartFromCheckpoint = + true; + if (multisim != NULL) { + in.files.checkpoint.name[0] = + multisim->replicaInputDirectoryPath + line[1]; + } else { + in.files.checkpoint.name[0] = line[1]; + } } } } #if ENSEMBLE == GEMC - else if(CheckString(line[0], "GEMC")) { - if(CheckString(line[1], "NVT")) { + else if (CheckString(line[0], "GEMC")) { + if (CheckString(line[1], "NVT")) { sys.gemc.kind = mv::GEMC_NVT; printf("Info: Running NVT_GEMC\n"); - } else if(CheckString(line[1], "NPT")) { + } else if (CheckString(line[1], "NPT")) { sys.gemc.kind = mv::GEMC_NPT; printf("Info: Running NPT_GEMC\n"); } - } else if(CheckString(line[0], "Pressure")) { + } else if (CheckString(line[0], "Pressure")) { sys.gemc.pressure = stringtod(line[1]); printf("%-40s %-4.4f bar\n", "Info: Input Pressure", sys.gemc.pressure); sys.gemc.pressure *= unit::BAR_TO_K_MOLECULE_PER_A3; } #endif #if ENSEMBLE == NPT - else if(CheckString(line[0], "Pressure")) { + else if (CheckString(line[0], "Pressure")) { sys.gemc.kind = mv::GEMC_NPT; sys.gemc.pressure = stringtod(line[1]); printf("%-40s %-4.4f bar\n", "Info: Input Pressure", sys.gemc.pressure); sys.gemc.pressure *= unit::BAR_TO_K_MOLECULE_PER_A3; } #endif - else if(CheckString(line[0], "Temperature")) { + else if (CheckString(line[0], "Temperature")) { if (line.size() > 2 && multisim != NULL) { sys.T.inKelvin = stringtod(line[multisim->worldRank + 1]); } else { sys.T.inKelvin = stringtod(line[1]); } printf("%-40s %-4.4f K\n", "Info: Input Temperature", sys.T.inKelvin); - } else if(CheckString(line[0], "Potential")) { - if(CheckString(line[1], "VDW")) { + } else if (CheckString(line[0], "Potential")) { + if (CheckString(line[1], "VDW")) { sys.ff.VDW_KIND = sys.ff.VDW_STD_KIND; printf("%-40s %-s \n", "Info: Non-truncated potential", "Active"); - } else if(CheckString(line[1], "SHIFT")) { + } else if (CheckString(line[1], "SHIFT")) { sys.ff.VDW_KIND = sys.ff.VDW_SHIFT_KIND; printf("%-40s %-s \n", "Info: Shift truncated potential", "Active"); - } else if(CheckString(line[1], "SWITCH")) { + } else if (CheckString(line[1], "SWITCH")) { sys.ff.VDW_KIND = sys.ff.VDW_SWITCH_KIND; printf("%-40s %-s \n", "Info: Switch truncated potential", "Active"); - } else if(CheckString(line[1], "EXP6")) { + } else if (CheckString(line[1], "EXP6")) { sys.ff.VDW_KIND = sys.ff.VDW_EXP6_KIND; printf("%-40s %-s \n", "Info: Exp-6 Non-truncated potential", "Active"); } - } else if(CheckString(line[0], "LRC")) { + } else if (CheckString(line[0], "LRC")) { sys.ff.doTailCorr = checkBool(line[1]); - if(sys.ff.doTailCorr) + if (sys.ff.doTailCorr) printf("%-40s %-s \n", "Info: Long Range Correction", "Active"); else printf("%-40s %-s \n", "Info: Long Range Correction", "Inactive"); - } else if(CheckString(line[0], "Rswitch")) { + } else if (CheckString(line[0], "IPC")) { + sys.ff.doImpulsePressureCorr = checkBool(line[1]); + if (sys.ff.doImpulsePressureCorr) + printf("%-40s %-s \n", "Info: Impulse Pressure Correction", "Active"); + else + printf("%-40s %-s \n", "Info: Impulse Pressure Correction", "Inactive"); + } else if (CheckString(line[0], "Rswitch")) { sys.ff.rswitch = stringtod(line[1]); printf("%-40s %-4.4f \n", "Info: Switch distance", sys.ff.rswitch); - } else if(CheckString(line[0], "SubVolumeBox")) { - if(line.size() == 3) { - int idx = stringtoi(line[1]); + } else if (CheckString(line[0], "SubVolumeBox")) { + if (line.size() == 3) { + int idx = stringtoi(line[1]); uint b = stringtoi(line[2]); sys.targetedSwapCollection.AddsubVolumeBox(idx, b); sys.intraTargetedSwapCollection.AddsubVolumeBox(idx, b); } else { - printf("%-40s %-lu !\n", "Error: Expected 2 values for SubVolumeBox, but received", - line.size() -1); + printf("%-40s %-zu !\n", + "ERROR: Expected 2 values for SubVolumeBox, but received", + line.size() - 1); exit(EXIT_FAILURE); } - } else if(CheckString(line[0], "SubVolumeCenter")) { - if(line.size() >= 5) { - int idx = stringtoi(line[1]); + } else if (CheckString(line[0], "SubVolumeCenter")) { + if (line.size() >= 5) { + int idx = stringtoi(line[1]); XYZ temp; temp.x = stringtod(line[2]); temp.y = stringtod(line[3]); @@ -404,37 +455,41 @@ void ConfigSetup::Init(const char *fileName, MultiSim const*const& multisim) sys.targetedSwapCollection.AddsubVolumeCenter(idx, temp); sys.intraTargetedSwapCollection.AddsubVolumeCenter(idx, temp); } else { - printf("%-40s %-lu !\n", "Error: Expected 4 values for SubVolumeCenter, but received", - line.size() -1); + printf("%-40s %-zu !\n", + "ERROR: Expected 4 values for SubVolumeCenter, but received", + line.size() - 1); exit(EXIT_FAILURE); } - } else if(CheckString(line[0], "SubVolumePBC")) { - if(line.size() >= 3) { - int idx = stringtoi(line[1]); + } else if (CheckString(line[0], "SubVolumePBC")) { + if (line.size() >= 3) { + int idx = stringtoi(line[1]); sys.targetedSwapCollection.AddsubVolumePBC(idx, line[2]); sys.intraTargetedSwapCollection.AddsubVolumePBC(idx, line[2]); } else { - printf("%-40s %-lu !\n", "Error: Expected 2 values for SubVolumePBC, but received", - line.size() -1); + printf("%-40s %-zu !\n", + "ERROR: Expected 2 values for SubVolumePBC, but received", + line.size() - 1); exit(EXIT_FAILURE); } - } else if(CheckString(line[0], "SubVolumeCenterList")) { - if(line.size() >= 3) { - int idx = stringtoi(line[1]); + } else if (CheckString(line[0], "SubVolumeCenterList")) { + if (line.size() >= 3) { + int idx = stringtoi(line[1]); std::vector temp; - for(int k = 2; k < (int) line.size(); k++) { + for (int k = 2; k < (int)line.size(); k++) { temp.push_back(line[k]); } sys.targetedSwapCollection.AddsubVolumeAtomList(idx, temp); sys.intraTargetedSwapCollection.AddsubVolumeAtomList(idx, temp); } else { - printf("%-40s %-lu !\n", "Error: Expected atleast 3 values for SubVolumeCenterList, but received", - line.size() -1); + printf("%-40s %-zu !\n", + "ERROR: Expected atleast 3 values for SubVolumeCenterList, but " + "received", + line.size() - 1); exit(EXIT_FAILURE); } - } else if(CheckString(line[0], "SubVolumeDim")) { - if(line.size() >= 5) { - int idx = stringtoi(line[1]); + } else if (CheckString(line[0], "SubVolumeDim")) { + if (line.size() >= 5) { + int idx = stringtoi(line[1]); XYZ temp; temp.x = stringtod(line[2]); temp.y = stringtod(line[3]); @@ -442,66 +497,74 @@ void ConfigSetup::Init(const char *fileName, MultiSim const*const& multisim) sys.targetedSwapCollection.AddsubVolumeDimension(idx, temp); sys.intraTargetedSwapCollection.AddsubVolumeDimension(idx, temp); } else { - printf("%-40s %-lu !\n", "Error: Expected 4 values for SubVolumeDim, but received", - line.size() -1); + printf("%-40s %-zu !\n", + "ERROR: Expected 4 values for SubVolumeDim, but received", + line.size() - 1); exit(EXIT_FAILURE); } - } else if(CheckString(line[0], "SubVolumeResidueKind")) { - if(line.size() >= 3) { - int idx = stringtoi(line[1]); + } else if (CheckString(line[0], "SubVolumeResidueKind")) { + if (line.size() >= 3) { + int idx = stringtoi(line[1]); std::vector temp; - - for(int k = 2; k < (int) line.size(); k++) { + + for (int k = 2; k < (int)line.size(); k++) { temp.push_back(line[k]); } sys.targetedSwapCollection.AddsubVolumeResKind(idx, temp); sys.intraTargetedSwapCollection.AddsubVolumeResKind(idx, temp); } else { - printf("%-40s %-lu !\n", "Error: Expected atleast 2 values for SubVolumeResidueKind, but received", - line.size() -1); + printf("%-40s %-zu !\n", + "ERROR: Expected atleast 2 values for SubVolumeResidueKind, but " + "received", + line.size() - 1); exit(EXIT_FAILURE); } - } else if(CheckString(line[0], "SubVolumeRigidSwap")) { - if(line.size() >= 3) { - int idx = stringtoi(line[1]); + } else if (CheckString(line[0], "SubVolumeRigidSwap")) { + if (line.size() >= 3) { + int idx = stringtoi(line[1]); bool isRigid = checkBool(line[2]); sys.targetedSwapCollection.AddsubVolumeSwapType(idx, isRigid); sys.intraTargetedSwapCollection.AddsubVolumeSwapType(idx, isRigid); } else { - printf("%-40s %-lu !\n", "Error: Expected 2 values for SubVolumeRigidSwap, but received", - line.size() -1); + printf("%-40s %-zu !\n", + "ERROR: Expected 2 values for SubVolumeRigidSwap, but received", + line.size() - 1); exit(EXIT_FAILURE); } } #if ENSEMBLE == GCMC - else if(CheckString(line[0], "SubVolumeChemPot")) { - if(line.size() >= 4) { - int idx = stringtoi(line[1]); + else if (CheckString(line[0], "SubVolumeChemPot")) { + if (line.size() >= 4) { + int idx = stringtoi(line[1]); std::string resName = line[2]; double value = stringtod(line[3]); bool isFugacity = false; - sys.targetedSwapCollection.AddsubVolumeChemPot(idx, resName, value, isFugacity); + sys.targetedSwapCollection.AddsubVolumeChemPot(idx, resName, value, + isFugacity); } else { - printf("%-40s %-lu !\n", "Error: Expected 3 values for SubVolumeChemPot, but received", - line.size() -1); + printf("%-40s %-zu !\n", + "ERROR: Expected 3 values for SubVolumeChemPot, but received", + line.size() - 1); exit(EXIT_FAILURE); } - } else if(CheckString(line[0], "SubVolumeFugacity")) { - if(line.size() >= 4) { - int idx = stringtoi(line[1]); + } else if (CheckString(line[0], "SubVolumeFugacity")) { + if (line.size() >= 4) { + int idx = stringtoi(line[1]); std::string resName = line[2]; double value = stringtod(line[3]); bool isFugacity = true; - sys.targetedSwapCollection.AddsubVolumeChemPot(idx, resName, value, isFugacity); + sys.targetedSwapCollection.AddsubVolumeChemPot(idx, resName, value, + isFugacity); } else { - printf("%-40s %-lu !\n", "Error: Expected 3 values for SubVolumeFugacity, but received", - line.size() -1); + printf("%-40s %-zu !\n", + "ERROR: Expected 3 values for SubVolumeFugacity, but received", + line.size() - 1); exit(EXIT_FAILURE); } - } + } #endif - else if(CheckString(line[0], "ExchangeVolumeDim")) { - if(line.size() == 4) { + else if (CheckString(line[0], "ExchangeVolumeDim")) { + if (line.size() == 4) { XYZ temp; temp.x = stringtod(line[1]); temp.y = stringtod(line[2]); @@ -513,10 +576,10 @@ void ConfigSetup::Init(const char *fileName, MultiSim const*const& multisim) sys.memcVal.readVol = true; sys.intraMemcVal.readVol = true; } - } else if(CheckString(line[0], "ExchangeRatio")) { - if(line.size() >= 2) { + } else if (CheckString(line[0], "ExchangeRatio")) { + if (line.size() >= 2) { printf("%-41s", "Info: ExchangeRatio"); - for(uint i = 1; i < line.size(); i++) { + for (uint i = 1; i < line.size(); i++) { uint val = stringtoi(line[i]); sys.memcVal.exchangeRatio.push_back(val); sys.intraMemcVal.exchangeRatio.push_back(val); @@ -526,10 +589,10 @@ void ConfigSetup::Init(const char *fileName, MultiSim const*const& multisim) sys.memcVal.readRatio = true; sys.intraMemcVal.readRatio = true; } - } else if(CheckString(line[0], "ExchangeLargeKind")) { - if(line.size() >= 2) { + } else if (CheckString(line[0], "ExchangeLargeKind")) { + if (line.size() >= 2) { printf("%-41s", "Info: Exchange Large Kind"); - for(uint i = 1; i < line.size(); i++) { + for (uint i = 1; i < line.size(); i++) { std::string resName = line[i]; sys.memcVal.largeKind.push_back(resName); sys.intraMemcVal.largeKind.push_back(resName); @@ -539,10 +602,10 @@ void ConfigSetup::Init(const char *fileName, MultiSim const*const& multisim) sys.memcVal.readLK = true; sys.intraMemcVal.readLK = true; } - } else if(CheckString(line[0], "ExchangeSmallKind")) { - if(line.size() >= 2) { + } else if (CheckString(line[0], "ExchangeSmallKind")) { + if (line.size() >= 2) { printf("%-41s", "Info: Exchange Small Kind"); - for(uint i = 1; i < line.size(); i++) { + for (uint i = 1; i < line.size(); i++) { std::string resName = line[i]; sys.memcVal.smallKind.push_back(resName); sys.intraMemcVal.smallKind.push_back(resName); @@ -552,15 +615,16 @@ void ConfigSetup::Init(const char *fileName, MultiSim const*const& multisim) sys.memcVal.readSK = true; sys.intraMemcVal.readSK = true; } - } else if(CheckString(line[0], "SmallKindBackBone")) { - if((line.size() % 2) == 0) { - std::cout << "Error: Two atom names must be defined for the backbone of each small molecule kind!\n"; + } else if (CheckString(line[0], "SmallKindBackBone")) { + if ((line.size() % 2) == 0) { + std::cout << "ERROR: Two atom names must be defined for the backbone " + "of each small molecule kind!\n"; exit(EXIT_FAILURE); } - if(line.size() >= 3) { + if (line.size() >= 3) { printf("%-41s", "Info: Atom Names in BackBone of Small Molecule Kind "); - for(uint i = 1; i < line.size() - 1; i += 2) { - if(i != 1) { + for (uint i = 1; i < line.size() - 1; i += 2) { + if (i != 1) { printf(" , "); } std::string atom1 = line[i]; @@ -575,15 +639,16 @@ void ConfigSetup::Init(const char *fileName, MultiSim const*const& multisim) sys.memcVal.readSmallBB = true; sys.intraMemcVal.readSmallBB = true; } - } else if(CheckString(line[0], "LargeKindBackBone")) { - if((line.size() % 2) == 0) { - std::cout << "Error: Two atom names must be defined for the backbone of each large molecule kind!\n"; + } else if (CheckString(line[0], "LargeKindBackBone")) { + if ((line.size() % 2) == 0) { + std::cout << "ERROR: Two atom names must be defined for the backbone " + "of each large molecule kind!\n"; exit(EXIT_FAILURE); } - if(line.size() >= 3) { + if (line.size() >= 3) { printf("%-41s", "Info: Atom Names in BackBone of Large Molecule Kind "); - for(uint i = 1; i < line.size() - 1; i += 2) { - if(i != 1) { + for (uint i = 1; i < line.size() - 1; i += 2) { + if (i != 1) { printf(" , "); } std::string atom1 = line[i]; @@ -598,284 +663,309 @@ void ConfigSetup::Init(const char *fileName, MultiSim const*const& multisim) sys.memcVal.readLargeBB = true; sys.intraMemcVal.readLargeBB = true; } - } else if(CheckString(line[0], "VDWGeometricSigma")) { + } else if (CheckString(line[0], "VDWGeometricSigma")) { sys.ff.vdwGeometricSigma = checkBool(line[1]); - if(sys.ff.vdwGeometricSigma) - printf("%-40s %-s A\n", "Info: Geometric mean to combine LJ sigma", "Active"); - } else if(CheckString(line[0], "Rcut")) { + if (sys.ff.vdwGeometricSigma) + printf("%-40s %-s A\n", "Info: Geometric mean to combine LJ sigma", + "Active"); + } else if (CheckString(line[0], "Rcut")) { sys.ff.cutoff = stringtod(line[1]); printf("%-40s %-4.4f A\n", "Info: Cutoff", sys.ff.cutoff); - } else if(CheckString(line[0], "RcutLow")) { + } else if (CheckString(line[0], "RcutLow")) { sys.ff.cutoffLow = stringtod(line[1]); - printf("%-40s %-4.4f A\n", "Info: Short Range Cutoff", sys.ff.cutoffLow); - } else if(CheckString(line[0], "Exclude")) { - if(line[1] == sys.exclude.EXC_ONETWO) { + printf("%-40s %-4.4lf A\n", "Info: Short Range Cutoff", sys.ff.cutoffLow); + } else if (CheckString(line[0], "Exclude")) { + if (line[1] == sys.exclude.EXC_ONETWO) { sys.exclude.EXCLUDE_KIND = sys.exclude.EXC_ONETWO_KIND; printf("%-40s %-s \n", "Info: Exclude", "ONE-TWO"); - } else if(line[1] == sys.exclude.EXC_ONETHREE) { + } else if (line[1] == sys.exclude.EXC_ONETHREE) { sys.exclude.EXCLUDE_KIND = sys.exclude.EXC_ONETHREE_KIND; printf("%-40s %-s \n", "Info: Exclude", "ONE-THREE"); - } else if(line[1] == sys.exclude.EXC_ONEFOUR) { + } else if (line[1] == sys.exclude.EXC_ONEFOUR) { sys.exclude.EXCLUDE_KIND = sys.exclude.EXC_ONEFOUR_KIND; printf("%-40s %-s \n", "Info: Exclude", "ONE-FOUR"); } - } else if(CheckString(line[0], "Ewald")) { + } else if (CheckString(line[0], "Ewald")) { sys.elect.ewald = checkBool(line[1]); sys.elect.readEwald = true; - if(sys.elect.ewald) { + if (sys.elect.ewald) { printf("%-40s %-s \n", "Info: Ewald Summation", "Active"); } - } else if(CheckString(line[0], "ElectroStatic")) { + } else if (CheckString(line[0], "ElectroStatic")) { sys.elect.enable = checkBool(line[1]); sys.elect.readElect = true; - } else if(CheckString(line[0], "Tolerance")) { + } else if (CheckString(line[0], "Tolerance")) { sys.elect.tolerance = stringtod(line[1]); printf("%-40s %-1.3E \n", "Info: Ewald Summation Tolerance", sys.elect.tolerance); - } else if(CheckString(line[0], "RcutCoulomb")) { - if(line.size() == 3) { + } else if (CheckString(line[0], "RcutCoulomb")) { + if (line.size() == 3) { uint b = stringtoi(line[1]); - if(b < BOX_TOTAL) { + if (b < BOX_TOTAL) { sys.elect.cutoffCoulomb[b] = stringtod(line[2]); sys.elect.cutoffCoulombRead[b] = true; - printf("%s %-d %-27s %4.4f A\n", "Info: Box ", b, " CutoffCoulomb", sys.elect.cutoffCoulomb[b]); + printf("%s %-d %-27s %4.4f A\n", "Info: Box ", b, " CutoffCoulomb", + sys.elect.cutoffCoulomb[b]); } else { - std::cout << "Error: This simulation requires only " << BOX_TOTAL << - " sets of Coulomb Cutoff!" << std::endl; + std::cout << "ERROR: This simulation requires only " << BOX_TOTAL + << " sets of Coulomb Cutoff!" << std::endl; exit(EXIT_FAILURE); } } - } else if(CheckString(line[0], "CachedFourier")) { + } else if (CheckString(line[0], "CachedFourier")) { sys.elect.cache = checkBool(line[1]); sys.elect.readCache = true; - if(sys.elect.cache) { + if (sys.elect.cache) { printf("%-40s %-s \n", "Info: Cache Ewald Fourier", "Active"); } else { printf("%-40s %-s \n", "Info: Cache Ewald Fourier", "Inactive"); } - } else if(CheckString(line[0], "1-4scaling")) { + } else if (CheckString(line[0], "1-4scaling")) { sys.elect.oneFourScale = stringtod(line[1]); - } else if(CheckString(line[0], "Dielectric")) { + } else if (CheckString(line[0], "Dielectric")) { sys.elect.dielectric = stringtod(line[1]); printf("%-40s %-4.4f \n", "Info: Dielectric", sys.elect.dielectric); - } else if(CheckString(line[0], "RunSteps")) { + } else if (CheckString(line[0], "RunSteps")) { sys.step.total = stringtoi(line[1]); printf("%-40s %-lu \n", "Info: Total number of steps", sys.step.total); - if(sys.step.total == 0) { + if (sys.step.total == 0) { in.restart.recalcTrajectory = true; printf("%-40s %-s \n", "Info: Recalculate Trajectory", "Active"); - std::cout << "Error: Recalculate Trajectory is not currently supported!\n"; + std::cout + << "ERROR: Recalculate Trajectory is not currently supported!\n"; exit(EXIT_FAILURE); } - } else if(CheckString(line[0], "EqSteps")) { + } else if (CheckString(line[0], "EqSteps")) { sys.step.equil = stringtoi(line[1]); printf("%-40s %-lu \n", "Info: Number of equilibration steps", sys.step.equil); - } else if(CheckString(line[0], "AdjSteps")) { + } else if (CheckString(line[0], "AdjSteps")) { sys.step.adjustment = stringtoi(line[1]); printf("%-40s %-lu \n", "Info: Move adjustment frequency", sys.step.adjustment); - } else if(CheckString(line[0], "InitStep")) { + } else if (CheckString(line[0], "InitStep")) { sys.step.initStep = stringtoi(line[1]); sys.step.initStepRead = true; - printf("%-40s %-lu \n", "Info: InitStep", - sys.step.initStep); - } else if(CheckString(line[0], "PressureCalc")) { + printf("%-40s %-lu \n", "Info: InitStep", sys.step.initStep); + } else if (CheckString(line[0], "PressureCalc")) { sys.step.pressureCalc = checkBool(line[1]); - if(line.size() == 3) + if (line.size() == 3) sys.step.pressureCalcFreq = stringtoi(line[2]); - if(sys.step.pressureCalc && (line.size() == 2)) { - std::cout << "Error: Pressure calculation frequency is not specified!\n"; + if (sys.step.pressureCalc && (line.size() == 2)) { + std::cout + << "ERROR: Pressure calculation frequency is not specified!\n"; exit(EXIT_FAILURE); } - if(!sys.step.pressureCalc) + if (!sys.step.pressureCalc) printf("%-40s %-s \n", "Info: Pressure calculation", "Inactive"); else { printf("%-40s %-lu \n", "Info: Pressure calculation frequency", sys.step.pressureCalcFreq); } - } else if(CheckString(line[0], "ParallelTemperingFreq")) { + } else if (CheckString(line[0], "ParallelTemperingFreq")) { sys.step.parallelTemp = checkBool(line[1]); - if(line.size() == 3) + if (line.size() == 3) sys.step.parallelTempFreq = stringtoi(line[2]); - if(sys.step.parallelTemp && (line.size() == 2)) { - std::cout << "Error: Parallel Tempering frequency is not specified!\n"; + if (sys.step.parallelTemp && (line.size() == 2)) { + std::cout << "ERROR: Parallel Tempering frequency is not specified!\n"; exit(EXIT_FAILURE); } - if(!sys.step.parallelTemp) + if (!sys.step.parallelTemp) printf("%-40s %-s \n", "Info: Parallel Tempering", "Inactive"); else { printf("%-40s %-lu \n", "Info: Parallel Tempering frequency", sys.step.parallelTempFreq); } - } else if(CheckString(line[0], "ParallelTemperingAttemptsPerExchange")) { + } else if (CheckString(line[0], "ParallelTemperingAttemptsPerExchange")) { sys.step.parallelTemperingAttemptsPerExchange = stringtoi(line[1]); printf("%-40s %lu \n", "Info: Number of Attempts Per Exchange Move", sys.step.parallelTemperingAttemptsPerExchange); - } else if(CheckString(line[0], "DisFreq")) { + } else if (CheckString(line[0], "DisFreq")) { sys.moves.displace = stringtod(line[1]); printf("%-40s %-4.4f \n", "Info: Displacement move frequency", sys.moves.displace); - } else if(CheckString(line[0], "MultiParticleFreq")) { + } else if (CheckString(line[0], "MultiParticleFreq")) { sys.moves.multiParticle = stringtod(line[1]); - if(sys.moves.multiParticle > 0.00) { + if (sys.moves.multiParticle > 0.0) { sys.moves.multiParticleEnabled = true; } - printf("%-40s %-4.4f \n", - "Info: Multi-Particle move frequency", + printf("%-40s %-4.4f \n", "Info: Multi-Particle move frequency", sys.moves.multiParticle); - } else if(CheckString(line[0], "MultiParticleBrownianFreq")) { + } else if (CheckString(line[0], "MultiParticleLiquid")) { + sys.moves.multiParticleLiquid = checkBool(line[1]); + printf("%-40s %-s \n", "Info: Multi-Particle liquid box move", + sys.moves.multiParticleLiquid ? "Active" : "Inactive"); + } else if (CheckString(line[0], "MultiParticleGas")) { + sys.moves.multiParticleGas = checkBool(line[1]); + printf("%-40s %-s \n", "Info: Multi-Particle gas box move", + sys.moves.multiParticleGas ? "Active" : "Inactive"); + } else if (CheckString(line[0], "MultiParticleBrownianFreq")) { sys.moves.multiParticleBrownian = stringtod(line[1]); - if(sys.moves.multiParticleBrownian > 0.00) { + if (sys.moves.multiParticleBrownian > 0.0) { sys.moves.multiParticleEnabled = true; } - printf("%-40s %-4.4f \n", - "Info: Multi-Particle Brownian move frequency", + printf("%-40s %-4.4f \n", "Info: Multi-Particle Brownian move frequency", sys.moves.multiParticleBrownian); - } else if(CheckString(line[0], "IntraSwapFreq")) { + } else if (CheckString(line[0], "IntraSwapFreq")) { sys.moves.intraSwap = stringtod(line[1]); printf("%-40s %-4.4f \n", "Info: Intra-Swap move frequency", sys.moves.intraSwap); - } else if(CheckString(line[0], "RegrowthFreq")) { + } else if (CheckString(line[0], "RegrowthFreq")) { sys.moves.regrowth = stringtod(line[1]); printf("%-40s %-4.4f \n", "Info: Regrowth move frequency", sys.moves.regrowth); - } else if(CheckString(line[0], "CrankShaftFreq")) { + } else if (CheckString(line[0], "CrankShaftFreq")) { sys.moves.crankShaft = stringtod(line[1]); printf("%-40s %-4.4f \n", "Info: Crank-Shaft move frequency", sys.moves.crankShaft); - } else if(CheckString(line[0], "IntraTargetedSwapFreq")) { + } else if (CheckString(line[0], "IntraTargetedSwapFreq")) { sys.moves.intraTargetedSwap = stringtod(line[1]); - if(sys.moves.intraTargetedSwap > 0.0) { + if (sys.moves.intraTargetedSwap > 0.0) { sys.intraTargetedSwapCollection.enable = true; } printf("%-40s %-4.4f \n", "Info: Intra-Targeted-Swap move frequency", sys.moves.intraTargetedSwap); - } else if(CheckString(line[0], "RotFreq")) { + } else if (CheckString(line[0], "RotFreq")) { sys.moves.rotate = stringtod(line[1]); printf("%-40s %-4.4f \n", "Info: Rotation move frequency", sys.moves.rotate); - } else if(CheckString(line[0], "IntraMEMC-1Freq")) { - sys.moves.intraMemc = stringtod(line[1]); - printf("%-40s %-4.4f \n", "Info: IntraMEMC-1 move frequency", - sys.moves.intraMemc); - if(sys.moves.intraMemc > 0.0) { + } else if (CheckString(line[0], "IntraMEMC-1Freq")) { + if (stringtod(line[1]) > 0.0) { + sys.moves.intraMemc = stringtod(line[1]); + printf("%-40s %-4.4f \n", "Info: IntraMEMC-1 move frequency", + sys.moves.intraMemc); sys.intraMemcVal.enable = true; sys.intraMemcVal.MEMC1 = true; } - } else if(CheckString(line[0], "IntraMEMC-2Freq")) { - sys.moves.intraMemc = stringtod(line[1]); - printf("%-40s %-4.4f \n", "Info: IntraMEMC-2 move frequency", - sys.moves.intraMemc); - if(sys.moves.intraMemc > 0.0) { + } else if (CheckString(line[0], "IntraMEMC-2Freq")) { + if (stringtod(line[1]) > 0.0) { + sys.moves.intraMemc = stringtod(line[1]); + printf("%-40s %-4.4f \n", "Info: IntraMEMC-2 move frequency", + sys.moves.intraMemc); sys.intraMemcVal.enable = true; sys.intraMemcVal.MEMC2 = true; } - } else if(CheckString(line[0], "IntraMEMC-3Freq")) { - sys.moves.intraMemc = stringtod(line[1]); - printf("%-40s %-4.4f \n", "Info: IntraMEMC-3 move frequency", - sys.moves.intraMemc); - if(sys.moves.intraMemc > 0.0) { + } else if (CheckString(line[0], "IntraMEMC-3Freq")) { + if (stringtod(line[1]) > 0.0) { + sys.moves.intraMemc = stringtod(line[1]); + printf("%-40s %-4.4f \n", "Info: IntraMEMC-3 move frequency", + sys.moves.intraMemc); sys.intraMemcVal.enable = true; sys.intraMemcVal.MEMC3 = true; } } #ifdef VARIABLE_VOLUME - else if(CheckString(line[0], "VolFreq")) { + else if (CheckString(line[0], "VolFreq")) { sys.moves.volume = stringtod(line[1]); printf("%-40s %-4.4f \n", "Info: Volume move frequency", sys.moves.volume); - } else if(CheckString(line[0], "useConstantArea")) { + } else if (CheckString(line[0], "useConstantArea")) { sys.volume.cstArea = checkBool(line[1]); - if(sys.volume.cstArea) + if (sys.volume.cstArea) printf("Info: Volume change using constant X-Y area.\n"); else printf("Info: Volume change using constant ratio.\n"); - } else if(CheckString(line[0], "FixVolBox0")) { + } else if (CheckString(line[0], "FixVolBox0")) { sys.volume.cstVolBox0 = checkBool(line[1]); - if(sys.volume.cstVolBox0) + if (sys.volume.cstVolBox0) printf("%-40s %-d \n", "Info: Fix volume box", 0); } #endif #if ENSEMBLE == GEMC || ENSEMBLE == GCMC - else if(CheckString(line[0], "SwapFreq")) { + else if (CheckString(line[0], "SwapFreq")) { sys.moves.transfer = stringtod(line[1]); printf("%-40s %-4.4f \n", "Info: Molecule swap move frequency", sys.moves.transfer); - } else if(CheckString(line[0], "MEMC-1Freq")) { - sys.moves.memc = stringtod(line[1]); - printf("%-40s %-4.4f \n", "Info: MEMC-1 move frequency", - sys.moves.memc); - if(sys.moves.memc > 0.0) { + } else if (CheckString(line[0], "MEMC-1Freq")) { + if (stringtod(line[1]) > 0.0) { + sys.moves.memc = stringtod(line[1]); + printf("%-40s %-4.4f \n", "Info: MEMC-1 move frequency", + sys.moves.memc); sys.memcVal.enable = true; sys.memcVal.MEMC1 = true; } - } else if(CheckString(line[0], "MEMC-2Freq")) { - sys.moves.memc = stringtod(line[1]); - printf("%-40s %-4.4f \n", "Info: MEMC-2 move frequency", - sys.moves.memc); - if(sys.moves.memc > 0.0) { + } else if (CheckString(line[0], "MEMC-2Freq")) { + if (stringtod(line[1]) > 0.0) { + sys.moves.memc = stringtod(line[1]); + printf("%-40s %-4.4f \n", "Info: MEMC-2 move frequency", + sys.moves.memc); sys.memcVal.enable = true; sys.memcVal.MEMC2 = true; } - } else if(CheckString(line[0], "MEMC-3Freq")) { - sys.moves.memc = stringtod(line[1]); - printf("%-40s %-4.4f \n", "Info: MEMC-3 move frequency", - sys.moves.memc); - if(sys.moves.memc > 0.0) { + } else if (CheckString(line[0], "MEMC-3Freq")) { + if (stringtod(line[1]) > 0.0) { + sys.moves.memc = stringtod(line[1]); + printf("%-40s %-4.4f \n", "Info: MEMC-3 move frequency", + sys.moves.memc); sys.memcVal.enable = true; sys.memcVal.MEMC3 = true; } - } else if(CheckString(line[0], "TargetedSwapFreq")) { + } else if (CheckString(line[0], "MEMC-2-LiqFreq")) { + if (stringtod(line[1]) > 0.0) { + sys.moves.memc = stringtod(line[1]); + printf("%-40s %-4.4f \n", "Info: MEMC-2-Liq move frequency", + sys.moves.memc); + sys.memcVal.enable = true; + sys.memcVal.MEMC2Liq = true; + } + } else if (CheckString(line[0], "MEMC-3-LiqFreq")) { + if (stringtod(line[1]) > 0.0) { + sys.moves.memc = stringtod(line[1]); + printf("%-40s %-4.4f \n", "Info: MEMC-3-Liq move frequency", + sys.moves.memc); + sys.memcVal.enable = true; + sys.memcVal.MEMC3Liq = true; + } + } else if (CheckString(line[0], "TargetedSwapFreq")) { sys.moves.targetedSwap = stringtod(line[1]); - if(sys.moves.targetedSwap > 0.0) { + if (sys.moves.targetedSwap > 0.0) { sys.targetedSwapCollection.enable = true; } printf("%-40s %-4.4f \n", "Info: Targeted-Swap move frequency", sys.moves.targetedSwap); - } else if(CheckString(line[0], "NeMTMCFreq")) { + } else if (CheckString(line[0], "NeMTMCFreq")) { sys.moves.neMolTransfer = stringtod(line[1]); printf("%-40s %-4.4f \n", "Info: nonEq Mol-Transfer move frequency", sys.moves.neMolTransfer); - if(sys.moves.neMolTransfer > 0.0) { + if (sys.moves.neMolTransfer > 0.0) { sys.neMTMCVal.enable = true; } - } else if(CheckString(line[0], "LambdaCoulomb")) { - if(line.size() > 1) { + } else if (CheckString(line[0], "LambdaCoulomb")) { + if (line.size() > 1) { sys.neMTMCVal.readLambdaCoulomb = true; printf("%-41s", "Info: Lambda Coulomb"); - for(uint i = 1; i < line.size(); i++) { + for (uint i = 1; i < line.size(); i++) { double val = stringtod(line[i]); sys.neMTMCVal.lambdaCoulomb.push_back(val); printf("%-6.3f", val); } std::cout << std::endl; } - } else if(CheckString(line[0], "LambdaVDW")) { - if(line.size() > 1) { + } else if (CheckString(line[0], "LambdaVDW")) { + if (line.size() > 1) { sys.neMTMCVal.readLambdaVDW = true; printf("%-41s", "Info: Lambda VDW"); - for(uint i = 1; i < line.size(); i++) { + for (uint i = 1; i < line.size(); i++) { double val = stringtod(line[i]); sys.neMTMCVal.lambdaVDW.push_back(val); printf("%-6.3f", val); } std::cout << std::endl; } - } else if(CheckString(line[0], "RelaxingSteps")) { - if(line.size() > 1) { + } else if (CheckString(line[0], "RelaxingSteps")) { + if (line.size() > 1) { sys.neMTMCVal.readRelaxSteps = true; sys.neMTMCVal.relaxSteps = stringtoi(line[1]); printf("%-40s %-4d \n", "Info: NeMTMC Relaxing Steps", sys.neMTMCVal.relaxSteps); } - } else if(CheckString(line[0], "MultiParticleRelaxing")) { - if(line.size() > 1) { + } else if (CheckString(line[0], "MultiParticleRelaxing")) { + if (line.size() > 1) { sys.neMTMCVal.MPEnable = checkBool(line[1]); sys.neMTMCVal.readMPEnable = true; - if(sys.neMTMCVal.MPEnable) { + if (sys.neMTMCVal.MPEnable) { sys.moves.multiParticleEnabled = sys.neMTMCVal.MPEnable; printf("%-40s %s \n", "Info: NeMTMC Relaxing Using MultiParticle", "Active"); @@ -884,45 +974,46 @@ void ConfigSetup::Init(const char *fileName, MultiSim const*const& multisim) "Inactive"); } } - } else if(CheckString(line[0], "MultiParticleBrownianRelaxing")) { - if(line.size() > 1) { + } else if (CheckString(line[0], "MultiParticleBrownianRelaxing")) { + if (line.size() > 1) { sys.neMTMCVal.MPBEnable = checkBool(line[1]); sys.neMTMCVal.readMPBEnable = true; - if(sys.neMTMCVal.MPBEnable) { + if (sys.neMTMCVal.MPBEnable) { sys.moves.multiParticleEnabled = sys.neMTMCVal.MPBEnable; - printf("%-40s %s \n", "Info: NeMTMC Relaxing Using MultiParticleBrownian", - "Active"); + printf("%-40s %s \n", + "Info: NeMTMC Relaxing Using MultiParticleBrownian", "Active"); } else { - printf("%-40s %s \n", "Info: NeMTMC Relaxing Using MultiParticleBrownian", + printf("%-40s %s \n", + "Info: NeMTMC Relaxing Using MultiParticleBrownian", "Inactive"); } } - } else if(CheckString(line[0], "ScalePower")) { - if(line.size() > 1) { + } else if (CheckString(line[0], "ScalePower")) { + if (line.size() > 1) { sys.neMTMCVal.scalePower = stringtoi(line[1]); sys.neMTMCVal.scalePowerRead = true; printf("%-40s %-4d \n", "Info: Soft-core scaling power(p)", sys.neMTMCVal.scalePower); } - } else if(CheckString(line[0], "ScaleAlpha")) { - if(line.size() > 1) { + } else if (CheckString(line[0], "ScaleAlpha")) { + if (line.size() > 1) { sys.neMTMCVal.scaleAlpha = stringtod(line[1]); sys.neMTMCVal.scaleAlphaRead = true; printf("%-40s %-4.4f \n", "Info: Soft-core softness(alpha)", sys.neMTMCVal.scaleAlpha); } - } else if(CheckString(line[0], "MinSigma")) { - if(line.size() > 1) { + } else if (CheckString(line[0], "MinSigma")) { + if (line.size() > 1) { sys.neMTMCVal.scaleSigma = stringtod(line[1]); sys.neMTMCVal.scaleSigmaRead = true; printf("%-40s %-4.4f A \n", "Info: Soft-core minimum sigma", sys.neMTMCVal.scaleSigma); } - } else if(CheckString(line[0], "ScaleCoulomb")) { - if(line.size() > 1) { + } else if (CheckString(line[0], "ScaleCoulomb")) { + if (line.size() > 1) { sys.neMTMCVal.scaleCoulomb = checkBool(line[1]); sys.neMTMCVal.scaleCoulombRead = true; - if(sys.neMTMCVal.scaleCoulomb) { + if (sys.neMTMCVal.scaleCoulomb) { printf("%-40s %s \n", "Info: Soft-core for Coulombic interaction", "Active"); } else { @@ -930,30 +1021,33 @@ void ConfigSetup::Init(const char *fileName, MultiSim const*const& multisim) "Inactive"); } } - } else if(CheckString(line[0], "SampleConfFreq")) { - if(line.size() > 1) { + } else if (CheckString(line[0], "SampleConfFreq")) { + if (line.size() > 1) { sys.neMTMCVal.conformationProb = stringtod(line[1]); sys.neMTMCVal.readConformationProb = true; if (sys.neMTMCVal.conformationProb <= 1.0f) { - printf("%-40s %-4.4f \n", "Info: Intra-Swap/Regrowth Frequency in NeMTMC Relaxing Steps", - sys.neMTMCVal.conformationProb); + printf("%-40s %-4.4f \n", + "Info: Intra-Swap/Regrowth Frequency in NeMTMC Relaxing Steps", + sys.neMTMCVal.conformationProb); } } - } else if(CheckString(line[0], "LambdaVDWLimit")) { - if(line.size() > 1) { + } else if (CheckString(line[0], "LambdaVDWLimit")) { + if (line.size() > 1) { sys.neMTMCVal.lambdaLimit = stringtod(line[1]); sys.neMTMCVal.readLambdaLimit = true; if (sys.neMTMCVal.lambdaLimit <= 1.0f) { - printf("%-40s %-4.4f \n", "Info: Lambda VDW limit for Intra-Swap move in NeMTMC Relaxing Steps", - sys.neMTMCVal.lambdaLimit); + printf("%-40s %-4.4f \n", + "Info: Lambda VDW limit for Intra-Swap move in NeMTMC " + "Relaxing Steps", + sys.neMTMCVal.lambdaLimit); } } } #endif - else if(CheckString(line[0], "CellBasisVector1")) { + else if (CheckString(line[0], "CellBasisVector1")) { uint box = stringtoi(line[1]); - if(box < BOX_TOTAL) { - if(!sys.volume.readCellBasis[box][0]) { + if (box < BOX_TOTAL) { + if (!sys.volume.readCellBasis[box][0]) { XYZ temp; temp.x = stringtod(line[2]); temp.y = stringtod(line[3]); @@ -963,14 +1057,14 @@ void ConfigSetup::Init(const char *fileName, MultiSim const*const& multisim) sys.volume.hasVolume = sys.volume.ReadCellBasis(); } } else { - std::cout << "Error: This simulation requires only " << BOX_TOTAL << - " sets of Cell Basis Vector!" << std::endl; + std::cout << "ERROR: This simulation requires only " << BOX_TOTAL + << " sets of Cell Basis Vector!" << std::endl; exit(EXIT_FAILURE); } - } else if(CheckString(line[0], "CellBasisVector2")) { + } else if (CheckString(line[0], "CellBasisVector2")) { uint box = stringtoi(line[1]); - if(box < BOX_TOTAL) { - if(!sys.volume.readCellBasis[box][1]) { + if (box < BOX_TOTAL) { + if (!sys.volume.readCellBasis[box][1]) { XYZ temp; temp.x = stringtod(line[2]); temp.y = stringtod(line[3]); @@ -980,14 +1074,14 @@ void ConfigSetup::Init(const char *fileName, MultiSim const*const& multisim) sys.volume.hasVolume = sys.volume.ReadCellBasis(); } } else { - std::cout << "Error: This simulation requires only " << BOX_TOTAL << - " sets of Cell Basis Vector!" << std::endl; + std::cout << "ERROR: This simulation requires only " << BOX_TOTAL + << " sets of Cell Basis Vector!" << std::endl; exit(EXIT_FAILURE); } - } else if(CheckString(line[0], "CellBasisVector3")) { + } else if (CheckString(line[0], "CellBasisVector3")) { uint box = stringtoi(line[1]); - if(box < BOX_TOTAL) { - if(!sys.volume.readCellBasis[box][2]) { + if (box < BOX_TOTAL) { + if (!sys.volume.readCellBasis[box][2]) { XYZ temp; temp.x = stringtod(line[2]); temp.y = stringtod(line[3]); @@ -997,90 +1091,108 @@ void ConfigSetup::Init(const char *fileName, MultiSim const*const& multisim) sys.volume.hasVolume = sys.volume.ReadCellBasis(); } } else { - std::cout << "Error: This simulation requires only " << BOX_TOTAL << - " sets of Cell Basis Vector!" << std::endl; + std::cout << "ERROR: This simulation requires only " << BOX_TOTAL + << " sets of Cell Basis Vector!" << std::endl; exit(EXIT_FAILURE); } } #ifdef VARIABLE_PARTICLE_NUMBER - else if(CheckString(line[0], "CBMC_First")) { + else if (CheckString(line[0], "CBMC_First")) { sys.cbmcTrials.nonbonded.first = stringtoi(line[1]); printf("%-40s %-4d \n", "Info: CBMC First atom trials", sys.cbmcTrials.nonbonded.first); - } else if(CheckString(line[0], "CBMC_Nth")) { + } else if (CheckString(line[0], "CBMC_Nth")) { sys.cbmcTrials.nonbonded.nth = stringtoi(line[1]); printf("%-40s %-4d \n", "Info: CBMC Secondary atom trials", sys.cbmcTrials.nonbonded.nth); - } else if(CheckString(line[0], "CBMC_Ang")) { + } else if (CheckString(line[0], "CBMC_Ang")) { sys.cbmcTrials.bonded.ang = stringtoi(line[1]); printf("%-40s %-4d \n", "Info: CBMC Angle trials", sys.cbmcTrials.bonded.ang); - } else if(CheckString(line[0], "CBMC_Dih")) { + } else if (CheckString(line[0], "CBMC_Dih")) { sys.cbmcTrials.bonded.dih = stringtoi(line[1]); printf("%-40s %-4d \n", "Info: CBMC Dihedral trials", sys.cbmcTrials.bonded.dih); } #endif #if ENSEMBLE == GCMC - else if(CheckString(line[0], "ChemPot")) { + else if (CheckString(line[0], "ChemPot")) { if (line.size() > 3 && multisim != NULL) { std::string resName = line[1]; + if (sys.chemPot.cp.count(resName) > 0) { + std::cout << "ERROR: Should specify either chemical potential or " + << "fugacity at most once for resName " << resName + << std::endl; + exit(EXIT_FAILURE); + } double val = stringtod(line[2 + multisim->worldRank]); sys.chemPot.cp[resName] = val; printf("%-40s %-6s %-6.4f K\n", "Info: Chemical potential", resName.c_str(), val); - } else if(line.size() != 3) { - std::cout << "Error: Chemical potential parameters are not specified!\n"; + } else if (line.size() != 3) { + std::cout + << "ERROR: Chemical potential parameters are not specified!\n"; exit(EXIT_FAILURE); } else { std::string resName = line[1]; + if (sys.chemPot.cp.count(resName) > 0) { + std::cout << "ERROR: Should specify either chemical potential or " + << "fugacity at most once for resName " << resName + << std::endl; + exit(EXIT_FAILURE); + } double val = stringtod(line[2]); sys.chemPot.cp[resName] = val; printf("%-40s %-6s %-6.4f K\n", "Info: Chemical potential", resName.c_str(), val); } - } else if(CheckString(line[0], "Fugacity")) { - if(line.size() != 3) { - std::cout << "Error: Fugacity parameters are not specified!\n"; + } else if (CheckString(line[0], "Fugacity")) { + if (line.size() != 3) { + std::cout << "ERROR: Fugacity parameters are not specified!\n"; exit(EXIT_FAILURE); } sys.chemPot.isFugacity = true; std::string resName = line[1]; + if (sys.chemPot.cp.count(resName) > 0) { + std::cout << "ERROR: Should specify either chemical potential or " + << "fugacity at most once for resName " << resName + << std::endl; + exit(EXIT_FAILURE); + } double val = stringtod(line[2]); sys.chemPot.cp[resName] = val * unit::BAR_TO_K_MOLECULE_PER_A3; - printf("%-40s %-6s %-6.4f bar\n", "Info: Fugacity", resName.c_str(), - val); + printf("%-40s %-6s %-6.4f bar\n", "Info: Fugacity", resName.c_str(), val); } #endif -#if ENSEMBLE == NVT || ENSEMBLE == NPT - else if(CheckString(line[0], "LambdaCoulomb")) { - if(line.size() > 1) { +#if ENSEMBLE == NVT || ENSEMBLE == NPT + else if (CheckString(line[0], "LambdaCoulomb")) { + if (line.size() > 1) { sys.freeEn.readLambdaCoulomb = true; printf("%-41s", "Info: Lambda Coulomb"); - for(uint i = 1; i < line.size(); i++) { + for (uint i = 1; i < line.size(); i++) { double val = stringtod(line[i]); sys.freeEn.lambdaCoulomb.push_back(val); printf("%-6.3f", val); } std::cout << std::endl; } - } else if(CheckString(line[0], "LambdaVDW")) { - if(line.size() > 1) { + } else if (CheckString(line[0], "LambdaVDW")) { + if (line.size() > 1) { sys.freeEn.readLambdaVDW = true; printf("%-41s", "Info: Lambda VDW"); - for(uint i = 1; i < line.size(); i++) { + for (uint i = 1; i < line.size(); i++) { double val = stringtod(line[i]); sys.freeEn.lambdaVDW.push_back(val); printf("%-6.3f", val); } std::cout << std::endl; } - } else if(CheckString(line[0], "FreeEnergyCalc")) { - if(line.size() > 1) { + } else if (CheckString(line[0], "FreeEnergyCalc")) { + if (line.size() > 1) { sys.freeEn.enable = checkBool(line[1]); - if(sys.freeEn.enable) { + if (sys.freeEn.enable) { printf("%-40s %-s \n", "Info: Free Energy Calculation", "Active"); - if(line.size() > 2) { + if (line.size() > 2) { sys.freeEn.frequency = stringtoi(line[2]); sys.freeEn.freqRead = true; printf("%-40s %-4d \n", "Info: Free Energy Frequency", @@ -1091,10 +1203,10 @@ void ConfigSetup::Init(const char *fileName, MultiSim const*const& multisim) } } } else if (CheckString(line[0], "MoleculeType")) { - if(line.size() > 1) { + if (line.size() > 1) { sys.freeEn.molType = line[1]; sys.freeEn.molTypeRead = true; - if(line.size() > 2) { + if (line.size() > 2) { sys.freeEn.molIndex = stringtoi(line[2]); sys.freeEn.molIndexRead = true; printf("%-40s %-d in %-s \n", "Info: Free Energy Calc for Molecule", @@ -1102,38 +1214,38 @@ void ConfigSetup::Init(const char *fileName, MultiSim const*const& multisim) } } } else if (CheckString(line[0], "InitialState")) { - if(line.size() > 1) { + if (line.size() > 1) { sys.freeEn.iState = stringtoi(line[1]); sys.freeEn.iStateRead = true; printf("%-40s %-d \n", "Info: Free Energy Calc Lambda state", sys.freeEn.iState); } - } else if(CheckString(line[0], "ScalePower")) { - if(line.size() > 1) { + } else if (CheckString(line[0], "ScalePower")) { + if (line.size() > 1) { sys.freeEn.scalePower = stringtoi(line[1]); sys.freeEn.scalePowerRead = true; printf("%-40s %-4d \n", "Info: Soft-core scaling power(p)", sys.freeEn.scalePower); } - } else if(CheckString(line[0], "ScaleAlpha")) { - if(line.size() > 1) { + } else if (CheckString(line[0], "ScaleAlpha")) { + if (line.size() > 1) { sys.freeEn.scaleAlpha = stringtod(line[1]); sys.freeEn.scaleAlphaRead = true; printf("%-40s %-4.4f \n", "Info: Soft-core softness(alpha)", sys.freeEn.scaleAlpha); } - } else if(CheckString(line[0], "MinSigma")) { - if(line.size() > 1) { + } else if (CheckString(line[0], "MinSigma")) { + if (line.size() > 1) { sys.freeEn.scaleSigma = stringtod(line[1]); sys.freeEn.scaleSigmaRead = true; printf("%-40s %-4.4f \n", "Info: Soft-core minimum sigma", sys.freeEn.scaleSigma); } - } else if(CheckString(line[0], "ScaleCoulomb")) { - if(line.size() > 1) { + } else if (CheckString(line[0], "ScaleCoulomb")) { + if (line.size() > 1) { sys.freeEn.scaleCoulomb = checkBool(line[1]); sys.freeEn.scaleCoulombRead = true; - if(sys.freeEn.scaleCoulomb) { + if (sys.freeEn.scaleCoulomb) { printf("%-40s %s \n", "Info: Soft-core for Coulombic interaction", "Active"); } else { @@ -1143,164 +1255,179 @@ void ConfigSetup::Init(const char *fileName, MultiSim const*const& multisim) } } #endif - else if(CheckString(line[0], "OutputName")) { + else if (CheckString(line[0], "OutputName")) { if (multisim != NULL) { std::stringstream replicaDirectory; replicaDirectory << multisim->replicaOutputDirectoryPath << line[1]; out.statistics.settings.uniqueStr.val = replicaDirectory.str(); - printf("%-40s %-s \n", "Info: Output name", replicaDirectory.str().c_str()); + printf("%-40s %-s \n", "Info: Output name", + replicaDirectory.str().c_str()); } else { out.statistics.settings.uniqueStr.val = line[1]; printf("%-40s %-s \n", "Info: Output name", line[1].c_str()); } - } else if(CheckString(line[0], "CoordinatesFreq")) { + } else if (CheckString(line[0], "CoordinatesFreq")) { out.state.settings.enable = checkBool(line[1]); - if(line.size() == 3) + if (line.size() == 3) out.state.settings.frequency = stringtoi(line[2]); - if(out.state.settings.enable && (line.size() == 2)) + if (out.state.settings.enable && (line.size() == 2)) out.state.settings.frequency = (ulong)sys.step.total / 10; - if(out.state.settings.enable) { + if (out.state.settings.enable) { printf("%-40s %-lu \n", "Info: Coordinate frequency", out.state.settings.frequency); } else printf("%-40s %-s \n", "Info: Printing coordinate", "Inactive"); - } else if(CheckString(line[0], "RestartFreq")) { + } else if (CheckString(line[0], "RestartFreq")) { out.restart.settings.enable = checkBool(line[1]); - if(line.size() == 3) + if (line.size() == 3) out.restart.settings.frequency = stringtoi(line[2]); - if(out.restart.settings.enable && (line.size() == 2)) + if (out.restart.settings.enable && (line.size() == 2)) out.restart.settings.frequency = (ulong)sys.step.total; - if(out.restart.settings.enable) { + if (out.restart.settings.enable) { printf("%-40s %-lu \n", "Info: Restart frequency", out.restart.settings.frequency); } else printf("%-40s %-s \n", "Info: Printing restart coordinate", "Inactive"); - } else if(CheckString(line[0], "DCDFreq")) { + } else if (CheckString(line[0], "CheckpointFreq")) { + out.checkpoint.enable = checkBool(line[1]); + if (line.size() == 3) { + out.checkpoint.frequency = stringtoi(line[2]); + } + if (out.checkpoint.enable) { + printf("%-40s %-lu \n", "Info: Checkpoint frequency", + out.checkpoint.frequency); + } else { + printf("%-40s %-s \n", "Info: Saving checkpoint", "Inactive"); + } + } else if (CheckString(line[0], "DCDFreq")) { out.state_dcd.settings.enable = checkBool(line[1]); - if(line.size() == 3) + if (line.size() == 3) out.state_dcd.settings.frequency = stringtoi(line[2]); - if(out.state_dcd.settings.enable && (line.size() == 2)) + if (out.state_dcd.settings.enable && (line.size() == 2)) out.state_dcd.settings.frequency = (ulong)sys.step.total / 10; - if(out.state_dcd.settings.enable) { + if (out.state_dcd.settings.enable) { printf("%-40s %-lu \n", "Info: DCD frequency", out.state_dcd.settings.frequency); } else printf("%-40s %-s \n", "Info: Printing DCD ", "Inactive"); - } else if(CheckString(line[0], "ConsoleFreq")) { + } else if (CheckString(line[0], "ConsoleFreq")) { out.console.enable = checkBool(line[1]); - if(line.size() == 3) + if (line.size() == 3) out.console.frequency = stringtoi(line[2]); - if(out.console.enable && (line.size() == 2)) { - if(sys.step.total > 1000) { + if (out.console.enable && (line.size() == 2)) { + if (sys.step.total > 1000) { out.console.frequency = (ulong)sys.step.total / 1000; } else { out.console.frequency = (ulong)sys.step.total / 100; } } - if(out.console.enable) { + if (out.console.enable) { printf("%-40s %-lu \n", "Info: Console output frequency", out.console.frequency); } else printf("%-40s %-s \n", "Info: Console output", "Inactive"); - } else if(CheckString(line[0], "BlockAverageFreq")) { + } else if (CheckString(line[0], "BlockAverageFreq")) { out.statistics.settings.block.enable = checkBool(line[1]); - if(line.size() == 3) + if (line.size() == 3) out.statistics.settings.block.frequency = stringtoi(line[2]); - if(out.statistics.settings.block.enable && (line.size() == 2)) + if (out.statistics.settings.block.enable && (line.size() == 2)) out.statistics.settings.block.frequency = (ulong)sys.step.total / 100; - if(out.statistics.settings.block.enable) { + if (out.statistics.settings.block.enable) { printf("%-40s %-lu \n", "Info: Average output frequency", out.statistics.settings.block.frequency); } else printf("%-40s %-s \n", "Info: Average output", "Inactive"); } #if ENSEMBLE == GCMC - else if(CheckString(line[0], "HistogramFreq")) { + else if (CheckString(line[0], "HistogramFreq")) { out.statistics.settings.hist.enable = checkBool(line[1]); - if(line.size() == 3) + if (line.size() == 3) out.statistics.settings.hist.frequency = stringtoi(line[2]); - if(out.statistics.settings.hist.enable && (line.size() == 2)) { - if(sys.step.total > 1000) { + if (out.statistics.settings.hist.enable && (line.size() == 2)) { + if (sys.step.total > 1000) { out.statistics.settings.hist.frequency = (ulong)sys.step.total / 1000; } else { out.statistics.settings.hist.frequency = (ulong)sys.step.total / 100; } } - if(out.statistics.settings.hist.enable) { + if (out.statistics.settings.hist.enable) { printf("%-40s %-lu \n", "Info: Histogram output frequency", out.statistics.settings.hist.frequency); } else printf("%-40s %-s \n", "Info: Histogram output", "Inactive"); - } else if(CheckString(line[0], "DistName")) { + } else if (CheckString(line[0], "DistName")) { out.state.files.hist.histName = line[1]; - } else if(CheckString(line[0], "HistName")) { + } else if (CheckString(line[0], "HistName")) { out.state.files.hist.sampleName = line[1]; - } else if(CheckString(line[0], "RunNumber")) { + } else if (CheckString(line[0], "RunNumber")) { out.state.files.hist.number = line[1]; - } else if(CheckString(line[0], "RunLetter")) { + } else if (CheckString(line[0], "RunLetter")) { out.state.files.hist.letter = line[1]; - } else if(CheckString(line[0], "SampleFreq")) { + } else if (CheckString(line[0], "SampleFreq")) { out.state.files.hist.stepsPerHistSample = stringtoi(line[1]); printf("%-40s %-d \n", "Info: Histogram sample frequency", out.state.files.hist.stepsPerHistSample); } #endif - else if(CheckString(line[0], "OutEnergy")) { + else if (CheckString(line[0], "OutEnergy")) { out.statistics.vars.energy.block = checkBool(line[1]); out.statistics.vars.energy.fluct = checkBool(line[2]); - } else if(CheckString(line[0], "OutPressure")) { + } else if (CheckString(line[0], "OutPressure")) { out.statistics.vars.pressure.block = checkBool(line[1]); out.statistics.vars.pressure.fluct = checkBool(line[2]); } #ifdef VARIABLE_PARTICLE_NUMBER - else if(CheckString(line[0], "OutMolNum")) { + else if (CheckString(line[0], "OutMolNum")) { out.statistics.vars.molNum.block = checkBool(line[1]); out.statistics.vars.molNum.fluct = checkBool(line[2]); } #endif - else if(CheckString(line[0], "OutDensity")) { + else if (CheckString(line[0], "OutDensity")) { out.statistics.vars.density.block = checkBool(line[1]); out.statistics.vars.density.fluct = checkBool(line[2]); - } else if(CheckString(line[0], "OutSurfaceTension")) { + } else if (CheckString(line[0], "OutSurfaceTension")) { out.statistics.vars.surfaceTension.block = checkBool(line[1]); out.statistics.vars.surfaceTension.fluct = checkBool(line[2]); } #ifdef VARIABLE_VOLUME - else if(CheckString(line[0], "OutVolume")) { + else if (CheckString(line[0], "OutVolume")) { out.statistics.vars.volume.block = checkBool(line[1]); out.statistics.vars.volume.fluct = checkBool(line[2]); } #endif - else if(CheckString(line[0], "Random_Seed")) { + else if (CheckString(line[0], "Random_Seed")) { if (line.size() > 2 && multisim != NULL) { in.prng.seed = stringtoi(line[multisim->worldRank + 1]); } else { in.prng.seed = stringtoi(line[1]); } - if("INTSEED" == in.prng.kind) + if ("INTSEED" == in.prng.kind) printf("%-40s %-s \n", "Info: Constant seed", "Active"); else printf("Warning: Constant seed set, but will be ignored.\n"); - } else if(CheckString(line[0], "ParallelTempering_Seed")) { + } else if (CheckString(line[0], "ParallelTempering_Seed")) { in.prngParallelTempering.seed = stringtoi(line[1]); - if("INTSEED" == in.prngParallelTempering.kind) - printf("%-40s %-s \n", "Info: Constant Parallel Tempering seed", "Active"); + if ("INTSEED" == in.prngParallelTempering.kind) + printf("%-40s %-s \n", "Info: Constant Parallel Tempering seed", + "Active"); else - printf("Warning: Constant Parallel Tempering seed set, but will be ignored.\n"); - } else if(CheckString(line[0], "ExpertMode")) { - exptMode = checkBool(line[1]); - printf("%-40s %-s \n", "Info: Expert Mode", exptMode ? "Active" : "Inactive"); + printf("Warning: Constant Parallel Tempering seed set, but will be " + "ignored.\n"); + } else if (CheckString(line[0], "ExpertMode")) { + exptMode = checkBool(line[1]); + printf("%-40s %-s \n", "Info: Expert Mode", + exptMode ? "Active" : "Inactive"); } else { std::cout << "Warning: Unknown input " << line[0] << "!" << std::endl; } @@ -1316,99 +1443,95 @@ void ConfigSetup::Init(const char *fileName, MultiSim const*const& multisim) printf("%-40s %-s\n\n", "Finished Reading Input File:", fileName); } -void ConfigSetup::fillDefaults(void) -{ - if(sys.elect.ewald == true) { +void ConfigSetup::fillDefaults(void) { + if (sys.elect.ewald == true) { sys.elect.enable = true; } - if(sys.moves.rotate == DBL_MAX) { - sys.moves.rotate = 0.000; + if (sys.moves.rotate == DBL_MAX) { + sys.moves.rotate = 0.0; printf("%-40s %-4.4f \n", "Default: Rotation move frequency", sys.moves.rotate); } - if(sys.moves.intraSwap == DBL_MAX) { - sys.moves.intraSwap = 0.000; + if (sys.moves.intraSwap == DBL_MAX) { + sys.moves.intraSwap = 0.0; printf("%-40s %-4.4f \n", "Default: Intra-Swap move frequency", sys.moves.intraSwap); } - if(sys.moves.multiParticle == DBL_MAX) { - sys.moves.multiParticle = 0.000; - printf("%-40s %-4.4f \n", - "Default: Multi-Particle move frequency", + if (sys.moves.multiParticle == DBL_MAX) { + sys.moves.multiParticle = 0.0; + printf("%-40s %-4.4f \n", "Default: Multi-Particle move frequency", sys.moves.multiParticle); } - if(sys.moves.multiParticleBrownian == DBL_MAX) { - sys.moves.multiParticleBrownian = 0.000; - printf("%-40s %-4.4f \n", - "Default: Multi-Particle Brownian move frequency", + if (sys.moves.multiParticleBrownian == DBL_MAX) { + sys.moves.multiParticleBrownian = 0.0; + printf("%-40s %-4.4f \n", "Default: Multi-Particle Brownian move frequency", sys.moves.multiParticleBrownian); } - if(sys.moves.intraMemc == DBL_MAX) { + if (sys.moves.intraMemc == DBL_MAX) { sys.moves.intraMemc = 0.0; printf("%-40s %-4.4f \n", "Default: Intra-MEMC move frequency", sys.moves.intraMemc); } - if(sys.moves.regrowth == DBL_MAX) { - sys.moves.regrowth = 0.000; + if (sys.moves.regrowth == DBL_MAX) { + sys.moves.regrowth = 0.0; printf("%-40s %-4.4f \n", "Default: Regrowth move frequency", sys.moves.regrowth); } - if(sys.moves.crankShaft == DBL_MAX) { - sys.moves.crankShaft = 0.000; + if (sys.moves.crankShaft == DBL_MAX) { + sys.moves.crankShaft = 0.0; printf("%-40s %-4.4f \n", "Default: Crank-Shaft move frequency", sys.moves.crankShaft); } - if(sys.moves.intraTargetedSwap == DBL_MAX) { + if (sys.moves.intraTargetedSwap == DBL_MAX) { sys.moves.intraTargetedSwap = 0.0; printf("%-40s %-4.4f \n", "Default: Targeted-Swap move frequency", sys.moves.intraTargetedSwap); } #if ENSEMBLE == GEMC || ENSEMBLE == GCMC - if(sys.moves.memc == DBL_MAX) { + if (sys.moves.memc == DBL_MAX) { sys.moves.memc = 0.0; - printf("%-40s %-4.4f \n", "Default: MEMC move frequency", - sys.moves.memc); + printf("%-40s %-4.4f \n", "Default: MEMC move frequency", sys.moves.memc); } - if(sys.moves.neMolTransfer == DBL_MAX) { + if (sys.moves.neMolTransfer == DBL_MAX) { sys.moves.neMolTransfer = 0.0; printf("%-40s %-4.4f \n", "Default: nonEq Mol-Transfer move frequency", sys.moves.neMolTransfer); } - if(sys.moves.targetedSwap == DBL_MAX) { + if (sys.moves.targetedSwap == DBL_MAX) { sys.moves.targetedSwap = 0.0; printf("%-40s %-4.4f \n", "Default: Targeted-Swap move frequency", sys.moves.targetedSwap); } - if(sys.neMTMCVal.enable) { - if(!sys.elect.enable && !sys.neMTMCVal.readLambdaCoulomb) { + if (sys.neMTMCVal.enable) { + if (!sys.elect.enable && !sys.neMTMCVal.readLambdaCoulomb) { sys.neMTMCVal.lambdaCoulomb.resize(sys.neMTMCVal.lambdaVDW.size(), 0.0); sys.neMTMCVal.readLambdaCoulomb = true; printf("%-41s", "Default: Lambda Coulomb"); - for(uint i = 0; i < sys.neMTMCVal.lambdaCoulomb.size(); i++) { + for (uint i = 0; i < sys.neMTMCVal.lambdaCoulomb.size(); i++) { double val = sys.neMTMCVal.lambdaCoulomb[i]; printf("%-6.3f", val); } std::cout << std::endl; } - if(sys.neMTMCVal.readLambdaVDW ) { - if(sys.elect.enable && !sys.neMTMCVal.readLambdaCoulomb) { + if (sys.neMTMCVal.readLambdaVDW) { + if (sys.elect.enable && !sys.neMTMCVal.readLambdaCoulomb) { sys.neMTMCVal.lambdaCoulomb = sys.neMTMCVal.lambdaVDW; sys.neMTMCVal.readLambdaCoulomb = true; printf("%-41s", "Default: Lambda Coulomb"); - for(uint i = 0; i < sys.neMTMCVal.lambdaCoulomb.size(); i++) { + for (uint i = 0; i < sys.neMTMCVal.lambdaCoulomb.size(); i++) { double val = sys.neMTMCVal.lambdaCoulomb[i]; printf("%-6.3f", val); } @@ -1416,54 +1539,58 @@ void ConfigSetup::fillDefaults(void) } } - if(!sys.neMTMCVal.readMPEnable) { + if (!sys.neMTMCVal.readMPEnable) { sys.neMTMCVal.readMPEnable = true; sys.neMTMCVal.MPEnable = false; printf("%-40s %s \n", "Default: NeMTMC Relaxing using MultiParticle", "Inactive"); } - if(!sys.neMTMCVal.readMPBEnable) { + if (!sys.neMTMCVal.readMPBEnable) { sys.neMTMCVal.readMPBEnable = true; sys.neMTMCVal.MPBEnable = false; - printf("%-40s %s \n", "Default: NeMTMC Relaxing using MultiParticleBrownian", + printf("%-40s %s \n", + "Default: NeMTMC Relaxing using MultiParticleBrownian", "Inactive"); } - if(!sys.neMTMCVal.scalePowerRead) { + if (!sys.neMTMCVal.scalePowerRead) { sys.neMTMCVal.scalePowerRead = true; sys.neMTMCVal.scalePower = 2; printf("%-40s %-4d \n", "Default: Soft-core scale power(p)", sys.neMTMCVal.scalePower); } - if(!sys.neMTMCVal.scaleAlphaRead) { + if (!sys.neMTMCVal.scaleAlphaRead) { sys.neMTMCVal.scaleAlphaRead = true; sys.neMTMCVal.scaleAlpha = 0.5; printf("%-40s %-4.4f \n", "Default: Soft-core softness(alpha)", sys.neMTMCVal.scaleAlpha); } - if(!sys.neMTMCVal.scaleSigmaRead) { + if (!sys.neMTMCVal.scaleSigmaRead) { sys.neMTMCVal.scaleSigmaRead = true; sys.neMTMCVal.scaleSigma = 3.0; printf("%-40s %-4.4f A \n", "Default: Soft-core minimum sigma", sys.neMTMCVal.scaleSigma); } - if(!sys.neMTMCVal.scaleCoulombRead) { + if (!sys.neMTMCVal.scaleCoulombRead) { sys.neMTMCVal.scaleCoulombRead = true; sys.neMTMCVal.scaleCoulomb = false; printf("%-40s %s A \n", "Default: Soft-core for Coulombic interaction", "Inactive"); } - if(!sys.neMTMCVal.readConformationProb) { + if (!sys.neMTMCVal.readConformationProb) { sys.neMTMCVal.readConformationProb = true; sys.neMTMCVal.conformationProb = 0.1; - printf("%-40s %-4.4f A \n", "Default: Intra-Swap/Regrowth Frequency in NeMTMC Relaxing Steps", + printf("%-40s %-4.4f A \n", + "Default: Intra-Swap/Regrowth Frequency in NeMTMC Relaxing Steps", sys.neMTMCVal.conformationProb); } - if(!sys.neMTMCVal.readLambdaLimit) { + if (!sys.neMTMCVal.readLambdaLimit) { sys.neMTMCVal.readLambdaLimit = true; sys.neMTMCVal.lambdaLimit = 0.1; - printf("%-40s %-4.4f A \n", "Default: Lambda VDW limit for Intra-Swap move in NeMTMC Relaxing Steps", + printf("%-40s %-4.4f A \n", + "Default: Lambda VDW limit for Intra-Swap move in NeMTMC Relaxing " + "Steps", sys.neMTMCVal.lambdaLimit); } } @@ -1471,24 +1598,24 @@ void ConfigSetup::fillDefaults(void) #endif #if ENSEMBLE == NVT || ENSEMBLE == NPT - if(sys.freeEn.enable) { - if(!sys.elect.enable && !sys.freeEn.readLambdaCoulomb) { + if (sys.freeEn.enable) { + if (!sys.elect.enable && !sys.freeEn.readLambdaCoulomb) { sys.freeEn.lambdaCoulomb.resize(sys.freeEn.lambdaVDW.size(), 0.0); sys.freeEn.readLambdaCoulomb = true; printf("%-41s", "Default: Lambda Coulomb"); - for(uint i = 0; i < sys.freeEn.lambdaCoulomb.size(); i++) { + for (uint i = 0; i < sys.freeEn.lambdaCoulomb.size(); i++) { double val = sys.freeEn.lambdaCoulomb[i]; printf("%-6.3f", val); } std::cout << std::endl; } - if(sys.freeEn.readLambdaVDW) { - if(sys.elect.enable && !sys.freeEn.readLambdaCoulomb) { + if (sys.freeEn.readLambdaVDW) { + if (sys.elect.enable && !sys.freeEn.readLambdaCoulomb) { sys.freeEn.lambdaCoulomb = sys.freeEn.lambdaVDW; sys.freeEn.readLambdaCoulomb = true; printf("%-41s", "Default: Lambda Coulomb"); - for(uint i = 0; i < sys.freeEn.lambdaCoulomb.size(); i++) { + for (uint i = 0; i < sys.freeEn.lambdaCoulomb.size(); i++) { double val = sys.freeEn.lambdaCoulomb[i]; printf("%-6.3f", val); } @@ -1496,22 +1623,22 @@ void ConfigSetup::fillDefaults(void) } } - if(!sys.freeEn.scalePowerRead) { + if (!sys.freeEn.scalePowerRead) { sys.freeEn.scalePower = 2; printf("%-40s %-4d \n", "Default: Soft-core scale power(p)", sys.freeEn.scalePower); } - if(!sys.freeEn.scaleAlphaRead) { + if (!sys.freeEn.scaleAlphaRead) { sys.freeEn.scaleAlpha = 0.5; printf("%-40s %-4.4f \n", "Default: Soft-core softness(alpha)", sys.freeEn.scaleAlpha); } - if(!sys.freeEn.scaleSigmaRead) { + if (!sys.freeEn.scaleSigmaRead) { sys.freeEn.scaleSigma = 3.0; printf("%-40s %-4.4f A \n", "Default: Soft-core minimum sigma", sys.freeEn.scaleSigma); } - if(!sys.freeEn.scaleCoulombRead) { + if (!sys.freeEn.scaleCoulombRead) { sys.freeEn.scaleCoulomb = false; printf("%-40s %s A \n", "Default: Soft-core for Coulombic interaction", "Inactive"); @@ -1519,26 +1646,26 @@ void ConfigSetup::fillDefaults(void) } #endif - if(sys.exclude.EXCLUDE_KIND == UINT_MAX) { + if (sys.exclude.EXCLUDE_KIND == UINT_MAX) { sys.exclude.EXCLUDE_KIND = sys.exclude.EXC_ONEFOUR_KIND; printf("%-40s %-s \n", "Default: Exclude", "ONE-FOUR"); } - if(sys.elect.oneFourScale == DBL_MAX) { - if(sys.elect.enable) { + if (sys.elect.oneFourScale == DBL_MAX) { + if (sys.elect.enable) { sys.elect.oneFourScale = 0.0; printf("%-40s %-lf \n", "Default: Modified 1-4 Electrostatic scaling", sys.elect.oneFourScale); } } - if(in.prng.kind == "") { + if (in.prng.kind == "") { in.prng.kind = in.prng.KIND_RANDOM; printf("%-40s %-s \n", "Default: Random seed", "Active"); } #if ENSEMBLE == GEMC - if(sys.gemc.kind == UINT_MAX) { + if (sys.gemc.kind == UINT_MAX) { sys.gemc.kind = mv::GEMC_NVT; printf("Default: Running NVT_GEMC\n"); } @@ -1550,871 +1677,1048 @@ void ConfigSetup::fillDefaults(void) } if (sys.elect.ewald == false && sys.elect.cache == true) { - printf("Warning: Cache Ewald Fourier set, but will be ignored: Ewald method off.\n"); + printf("Warning: Cache Ewald Fourier set, but will be ignored: Ewald " + "method off.\n"); } - if(sys.elect.enable && sys.elect.dielectric == DBL_MAX && in.ffKind.isMARTINI) { + if (sys.elect.enable && sys.elect.dielectric == DBL_MAX && + in.ffKind.isMARTINI) { sys.elect.dielectric = 15.0f; printf("%-40s %-4.4f \n", "Default: Dielectric", sys.elect.dielectric); } - if(sys.elect.enable) { - for(uint b = 0; b < BOX_TOTAL; b++) { - if(!sys.elect.cutoffCoulombRead[b]) { + if (sys.elect.enable) { + for (uint b = 0; b < BOX_TOTAL; b++) { + if (!sys.elect.cutoffCoulombRead[b]) { sys.elect.cutoffCoulomb[b] = sys.ff.cutoff; sys.elect.cutoffCoulombRead[b] = true; - printf("%s %-d %-24s %4.4f A\n", "Default: Box ", b, " CutoffCoulomb", sys.elect.cutoffCoulomb[b]); + printf("%s %-d %-24s %4.4f A\n", "Default: Box ", b, " CutoffCoulomb", + sys.elect.cutoffCoulomb[b]); } } } - if(sys.ff.cutoffLow == DBL_MAX) { - sys.ff.cutoffLow = 0.00; - printf("%-40s %-4.4f \n", "Default: Short Range Cutoff", sys.ff.cutoffLow); + if (sys.ff.cutoffLow == DBL_MAX) { + sys.ff.cutoffLow = 0.0; + printf("%-40s %-4.4lf \n", "Default: Short Range Cutoff", sys.ff.cutoffLow); } - if(out.statistics.settings.block.enable && in.restart.recalcTrajectory) { + if (out.statistics.settings.block.enable && in.restart.recalcTrajectory) { out.statistics.settings.block.enable = false; - printf("%-40s \n", "Warning: Average output is activated but it will be ignored."); + printf("%-40s \n", + "Warning: Average output is activated but it will be ignored."); } - if(out.restart.settings.enable && in.restart.recalcTrajectory) { + if (out.restart.settings.enable && in.restart.recalcTrajectory) { out.restart.settings.enable = false; - printf("%-40s \n", "Warning: Printing restart coordinate is activated but it will be ignored."); + printf("%-40s \n", "Warning: Printing restart coordinate is activated but " + "it will be ignored."); } - if(out.state.settings.enable && in.restart.recalcTrajectory) { + if (out.state.settings.enable && in.restart.recalcTrajectory) { out.state.settings.enable = false; - printf("%-40s \n", "Warning: Printing coordinate is activated but it will be ignored."); + printf("%-40s \n", + "Warning: Printing coordinate is activated but it will be ignored."); } - if(out.state_dcd.settings.enable && in.restart.recalcTrajectory) { + if (out.state_dcd.settings.enable && in.restart.recalcTrajectory) { out.state_dcd.settings.enable = false; - printf("%-40s \n", "Warning: Printing DCD coordinate is activated but it will be ignored."); + printf("%-40s \n", "Warning: Printing DCD coordinate is activated but it " + "will be ignored."); } - out.state.files.psf.name = out.statistics.settings.uniqueStr.val + - "_merged.psf"; - for(int i = 0; i < BOX_TOTAL; i++) { + out.state.files.psf.name = + out.statistics.settings.uniqueStr.val + "_merged.psf"; + for (int i = 0; i < BOX_TOTAL; i++) { sstrm::Converter toStr; std::string numStr = ""; toStr << i; toStr >> numStr; - out.state.files.pdb.name[i] = out.statistics.settings.uniqueStr.val + - "_BOX_" + numStr + ".pdb"; + out.state.files.pdb.name[i] = + out.statistics.settings.uniqueStr.val + "_BOX_" + numStr + ".pdb"; out.restart.files.pdb.name[i] = out.statistics.settings.uniqueStr.val + - "_BOX_" + numStr + "_restart.pdb"; - out.state_dcd.files.dcd.name[i] = out.statistics.settings.uniqueStr.val + - "_BOX_" + numStr + ".dcd"; + "_BOX_" + numStr + "_restart.pdb"; + out.state_dcd.files.dcd.name[i] = + out.statistics.settings.uniqueStr.val + "_BOX_" + numStr + ".dcd"; out.restart_dcd.files.dcd.name[i] = out.statistics.settings.uniqueStr.val + - "_BOX_" + numStr + "_restart.coor"; + "_BOX_" + numStr + "_restart.coor"; out.restart_vel.files.dcd.name[i] = out.statistics.settings.uniqueStr.val + - "_BOX_" + numStr + "_restart.vel"; - out.state.files.splitPSF.name[i] = out.statistics.settings.uniqueStr.val + - "_BOX_" + numStr + ".psf"; + "_BOX_" + numStr + "_restart.vel"; + out.state.files.splitPSF.name[i] = + out.statistics.settings.uniqueStr.val + "_BOX_" + numStr + ".psf"; } out.state.files.seed.name = out.statistics.settings.uniqueStr.val + ".dat"; } -void ConfigSetup::verifyInputs(void) -{ +void ConfigSetup::verifyInputs(void) { int i; - #ifdef VARIABLE_PARTICLE_NUMBER - if(sys.targetedSwapCollection.enable) { - for (i = 0; i < (int) sys.targetedSwapCollection.targetedSwap.size(); i++) { +#ifdef VARIABLE_PARTICLE_NUMBER + if (sys.targetedSwapCollection.enable) { + for (i = 0; i < (int)sys.targetedSwapCollection.targetedSwap.size(); i++) { // make sure all required parameter has been set sys.targetedSwapCollection.targetedSwap[i].VerifyParm(); } } - #endif +#endif - if(sys.intraTargetedSwapCollection.enable) { - for (i = 0; i < (int) sys.intraTargetedSwapCollection.targetedSwap.size(); i++) { + if (sys.intraTargetedSwapCollection.enable) { + for (i = 0; i < (int)sys.intraTargetedSwapCollection.targetedSwap.size(); + i++) { // make sure all required parameter has been set sys.intraTargetedSwapCollection.targetedSwap[i].VerifyParm(); } } - if(abs(sys.moves.multiParticle) > 0.0000001 && - abs(sys.moves.multiParticleBrownian) > 0.0000001) { - std::cout << "Error: Both multi-Particle and multi-Particle Brownian! " << - " cannot be used at the same time!" << std::endl; + if (std::abs(sys.moves.multiParticle) > 0.0000001 && + std::abs(sys.moves.multiParticleBrownian) > 0.0000001) { + std::cout << "ERROR: Both multi-Particle and multi-Particle Brownian! " + << " cannot be used at the same time!" << std::endl; exit(EXIT_FAILURE); } - if(!sys.elect.enable && sys.elect.oneFourScale != DBL_MAX) { + if (!sys.elect.enable && sys.elect.oneFourScale != DBL_MAX) { printf("Warning: 1-4 Electrostatic scaling set, but will be ignored.\n"); sys.elect.oneFourScale = 0.0; } - if(sys.elect.ewald == false && sys.elect.enable == true) { + if (sys.elect.ewald == false && sys.elect.enable == true) { printf("%-40s %-s \n", "Warning: Electrostatic calculation with Ewald method", "Inactive"); } - if(in.restart.enable && sys.volume.hasVolume) { - printf("Warning: Cell dimension set, but will be ignored in restart mode.\n"); + if (in.restart.enable && sys.volume.hasVolume) { + printf( + "Warning: Cell dimension set, but will be ignored in restart mode.\n"); + } + + if (in.restart.restartFromCheckpoint && !in.restart.enable) { + std::cout << "ERROR: Restarting from checkpoint file requires" + << " Restart true!" << std::endl; + exit(EXIT_FAILURE); + } + + if (in.restart.restartFromBinaryCoorFile && !in.restart.enable) { + std::cout << "ERROR: Restarting from binary coordinate file(s) requires" + << " Restart true!" << std::endl; + exit(EXIT_FAILURE); + } + + if (in.restart.restartFromBinaryVelFile && !in.restart.enable) { + std::cout << "ERROR: Restarting from binary velocity file(s) requires" + << " Restart true!" << std::endl; + exit(EXIT_FAILURE); + } + + if (in.restart.restartFromXSCFile && !in.restart.enable) { + std::cout << "ERROR: Restarting from extended system file(s) requires" + << " Restart true!" << std::endl; + exit(EXIT_FAILURE); } - if(in.prng.kind == "RANDOM" && in.prng.seed != UINT_MAX) { + if (in.prng.kind == "RANDOM" && in.prng.seed != UINT_MAX) { printf("Warning: Seed value set, but will be ignored.\n"); } // Set output files - if(out.statistics.settings.uniqueStr.val == "") { - std::cout << "Error: Output name is not specified!" << std::endl; + if (out.statistics.settings.uniqueStr.val == "") { + std::cout << "ERROR: Output name is not specified!" << std::endl; exit(EXIT_FAILURE); } #if ENSEMBLE == GEMC - if(sys.gemc.kind == mv::GEMC_NPT && sys.gemc.pressure == DBL_MAX) { - std::cout << "Error: Pressure is not specified for NPT-GEMC!" << std::endl; + if (sys.gemc.kind == mv::GEMC_NPT && sys.gemc.pressure == DBL_MAX) { + std::cout << "ERROR: Pressure is not specified for NPT-GEMC!" << std::endl; exit(EXIT_FAILURE); } - if(sys.gemc.kind == mv::GEMC_NVT && sys.gemc.pressure != DBL_MAX) { + if (sys.gemc.kind == mv::GEMC_NVT && sys.gemc.pressure != DBL_MAX) { std::cout << "Warning: Input pressure set, but will be ignored in NVT-GEMC" << std::endl; } - if(sys.volume.cstVolBox0 && sys.gemc.kind == mv::GEMC_NVT) { - std::cout << "Error: Fix volume of box 0 cannot be applied to NVT-GEMC!\n"; + if (sys.volume.cstVolBox0 && sys.gemc.kind == mv::GEMC_NVT) { + std::cout << "ERROR: Fix volume of box 0 cannot be applied to NVT-GEMC!\n"; exit(EXIT_FAILURE); } #endif #if ENSEMBLE == NPT - if(sys.gemc.pressure == DBL_MAX) { - std::cout << "Error: Pressure is not specified for NPT!" << std::endl; + if (sys.gemc.pressure == DBL_MAX) { + std::cout << "ERROR: Pressure is not specified for NPT!" << std::endl; exit(EXIT_FAILURE); } - if(sys.volume.cstVolBox0) { - std::cout << "Error: Fix volume of box 0 cannot be applied for NPT simulation!\n"; + if (sys.volume.cstVolBox0) { + std::cout + << "ERROR: Fix volume of box 0 cannot be applied for NPT simulation!\n"; exit(EXIT_FAILURE); } #endif #if GOMC_LIB_MPI - if(sys.step.parallelTemp && in.prngParallelTempering.kind != "INTSEED") { - std::cout << "Error: INTSEED required for parallel tempering!" << std::endl; + if (sys.step.parallelTemp && in.prngParallelTempering.kind != "INTSEED") { + std::cout << "ERROR: INTSEED required for parallel tempering!" << std::endl; exit(EXIT_FAILURE); } #endif - if(in.prng.kind == "INTSEED" && in.prng.seed == UINT_MAX) { - std::cout << "Error: Seed value is not specified!" << std::endl; + if (in.prng.kind == "INTSEED" && in.prng.seed == UINT_MAX) { + std::cout << "ERROR: Seed value is not specified!" << std::endl; exit(EXIT_FAILURE); } - if(in.ffKind.numOfKinds == 0) { - std::cout << "Error: Force field type is not specified!" << std::endl; + if (in.ffKind.numOfKinds == 0) { + std::cout << "ERROR: Force field type is not specified!" << std::endl; exit(EXIT_FAILURE); } - if(in.ffKind.numOfKinds > 1) { - std::cout << "Error: Multiple Parameter types are specified!" << std::endl; + if (in.ffKind.numOfKinds > 1) { + std::cout << "ERROR: Multiple Parameter types are specified!" << std::endl; exit(EXIT_FAILURE); } - if((!in.ffKind.isMARTINI && !in.ffKind.isEXOTIC) && + if ((!in.ffKind.isMARTINI && !in.ffKind.isEXOTIC) && (sys.exclude.EXCLUDE_KIND == sys.exclude.EXC_ONETWO_KIND)) { std::cout << "Warning: Exclude 1-2 is set for CHARMM type parameter.\n"; } - if(in.ffKind.isEXOTIC && + if (in.ffKind.isEXOTIC && (sys.exclude.EXCLUDE_KIND == sys.exclude.EXC_ONETWO_KIND)) { std::cout << "Warning: Exclude 1-2 is set for EXOTIC type parameter.\n"; } - if(in.ffKind.isEXOTIC && + if (in.ffKind.isEXOTIC && (sys.exclude.EXCLUDE_KIND == sys.exclude.EXC_ONETHREE_KIND)) { std::cout << "Warning: Exclude 1-3 is set for EXOTIC type parameter.\n"; } - if(!in.files.param.size()) { - std::cout << "Error: Parameter file name is not specified!" << std::endl; + if (!in.files.param.size()) { + std::cout << "ERROR: Parameter file name is not specified!" << std::endl; exit(EXIT_FAILURE); } - if(sys.ff.VDW_KIND == UINT_MAX) { - std::cout << "Error: Potential type is not specified!" << std::endl; + if (sys.ff.VDW_KIND == UINT_MAX) { + std::cout << "ERROR: Potential type is not specified!" << std::endl; exit(EXIT_FAILURE); } - if(((sys.ff.VDW_KIND == sys.ff.VDW_STD_KIND) || - (sys.ff.VDW_KIND == sys.ff.VDW_EXP6_KIND)) && (sys.ff.doTailCorr == false)) { - std::cout << "Warning: Long Range Correction is Inactive for " << - "Non-truncated potential." << std::endl; + if (((sys.ff.VDW_KIND == sys.ff.VDW_STD_KIND) || + (sys.ff.VDW_KIND == sys.ff.VDW_EXP6_KIND)) && + (sys.ff.doTailCorr == false)) { + std::cout << "Warning: Long Range Correction is Inactive for " + << "Non-truncated potential." << std::endl; + } + if (((sys.ff.VDW_KIND == sys.ff.VDW_SHIFT_KIND) || + (sys.ff.VDW_KIND == sys.ff.VDW_SWITCH_KIND)) && + sys.ff.doTailCorr) { + std::cout << "ERROR: LJ long Range Correction is not supported for " + << "SHIFT or SWITCH potentials." << std::endl; + exit(EXIT_FAILURE); } - if(((sys.ff.VDW_KIND == sys.ff.VDW_SHIFT_KIND) || - (sys.ff.VDW_KIND == sys.ff.VDW_SWITCH_KIND)) && sys.ff.doTailCorr) { - std::cout << "Warning: Long Range Correction is Active for " << - "truncated potential." << std::endl; + if (((sys.ff.VDW_KIND == sys.ff.VDW_STD_KIND) || + (sys.ff.VDW_KIND == sys.ff.VDW_EXP6_KIND)) && + (sys.ff.doImpulsePressureCorr && sys.ff.doTailCorr)) { + std::cout << "ERROR: Impulse Pressure Correction cannot be " + << "used with LJ long-range corrections." << std::endl; + exit(EXIT_FAILURE); } - if(sys.ff.cutoff == DBL_MAX) { - std::cout << "Error: Cutoff is not specified!" << std::endl; + if (((sys.ff.VDW_KIND == sys.ff.VDW_SHIFT_KIND) || + (sys.ff.VDW_KIND == sys.ff.VDW_SWITCH_KIND)) && + sys.ff.doImpulsePressureCorr) { + std::cout << "ERROR: Impulse Pressure Correction is not supported " + << "for SWITCH or SHIFT potentials." << std::endl; exit(EXIT_FAILURE); } - - if(sys.elect.ewald && (sys.elect.tolerance == DBL_MAX)) { - std::cout << "Error: Tolerance is not specified!" << std::endl; + if (sys.ff.doImpulsePressureCorr && sys.ff.doTailCorr) { + std::cout << "ERROR: Both LRC (Long Range Correction) and " + << "IPC (Impulse Pressure Correction) cannot be used together!" + << std::endl; exit(EXIT_FAILURE); } - if(sys.step.adjustment == ULONG_MAX) { - std::cout << "Error: Move adjustment frequency is not specified!\n"; + if (sys.ff.cutoff == DBL_MAX) { + std::cout << "ERROR: Cutoff is not specified!" << std::endl; exit(EXIT_FAILURE); } - if(sys.step.equil == ULONG_MAX) { - std::cout << "Error: Equilibration steps is not specified!\n"; + if (sys.ff.cutoff < 0.0) { + std::cout << "ERROR: Potential cutoff cannot be negative!" << std::endl; exit(EXIT_FAILURE); } - if(sys.step.total == ULONG_MAX) { - std::cout << "Error: Total run steps is not specified!" << std::endl; + if (sys.ff.cutoffLow < 0.0) { + sys.ff.cutoffLow = 0.0; + printf("Warning: RcutLow cannot be negative. Initializing to " + "zero.\n"); + } + if (sys.elect.ewald && (sys.elect.tolerance == DBL_MAX)) { + std::cout << "ERROR: Tolerance is not specified!" << std::endl; exit(EXIT_FAILURE); } - if(sys.step.adjustment > sys.step.equil && !in.restart.enable && + if (sys.step.adjustment == ULONG_MAX) { + std::cout << "ERROR: Move adjustment frequency is not specified!\n"; + exit(EXIT_FAILURE); + } + if (sys.step.equil == ULONG_MAX) { + std::cout << "ERROR: Equilibration steps is not specified!\n"; + exit(EXIT_FAILURE); + } + if (sys.step.total == ULONG_MAX) { + std::cout << "ERROR: Total run steps is not specified!" << std::endl; + exit(EXIT_FAILURE); + } + if (sys.step.adjustment > sys.step.equil && !in.restart.enable && !in.restart.recalcTrajectory) { - std::cout << "Error: Move adjustment frequency cannot exceed " << - "Equilibration steps!" << std::endl; + std::cout << "ERROR: Move adjustment frequency cannot be larger " + << "than the number of equilibration steps!" << std::endl; exit(EXIT_FAILURE); } - if(sys.step.equil > (sys.step.initStep + sys.step.total) && !in.restart.recalcTrajectory && !in.restart.restartFromCheckpoint) { - std::cout << "Error: Equilibration steps cannot exceed " << - "Total run steps!" << std::endl; + if (sys.step.equil > (sys.step.initStep + sys.step.total) && + !in.restart.recalcTrajectory && !in.restart.restartFromCheckpoint) { + std::cout << "ERROR: The number of equilibration steps cannot exceed " + << "the total run steps!" << std::endl; + exit(EXIT_FAILURE); + } + if (sys.step.equil > (sys.step.initStep + sys.step.total) && + !in.restart.recalcTrajectory && !in.restart.restartFromCheckpoint) { + std::cout << "ERROR: The number of equilibration steps cannot exceed " + << "the total run steps!" << std::endl; exit(EXIT_FAILURE); } - if(sys.moves.displace == DBL_MAX) { - if(!exptMode){ - std::cout << "Error: Displacement move frequency is not specified!\n"; + if (sys.moves.displace == DBL_MAX) { + if (!exptMode) { + std::cout << "ERROR: Displacement move frequency is not specified!\n"; exit(EXIT_FAILURE); } else { sys.moves.displace = 0.0; printf("%-40s %-4.4f \n", "ADV USER: Displacement move frequency", - sys.moves.displace); + sys.moves.displace); } } + + if (sys.moves.multiParticleEnabled && !sys.moves.multiParticleLiquid && + !sys.moves.multiParticleGas) { + std::cout << "ERROR: Multi-Particle moves require either liquid or gas " + << "box active!" << std::endl; + exit(EXIT_FAILURE); + } #if ENSEMBLE == NPT - if(sys.moves.volume == DBL_MAX) { - if(!exptMode){ - std::cout << "Error: Volume move frequency is not specified!" << std::endl; + if (sys.moves.volume == DBL_MAX) { + if (!exptMode) { + std::cout << "ERROR: Volume move frequency is not specified!" + << std::endl; exit(EXIT_FAILURE); } else { sys.moves.volume = 0.0; printf("%-40s %-4.4f \n", "ADV USER: Volume move frequency", - sys.moves.volume); + sys.moves.volume); } } #endif #if ENSEMBLE == GEMC - if(sys.moves.volume == DBL_MAX) { - if(!exptMode){ - std::cout << "Error: Volume move frequency is not specified!" << std::endl; + if (sys.moves.volume == DBL_MAX) { + if (!exptMode) { + std::cout << "ERROR: Volume move frequency is not specified!" + << std::endl; exit(EXIT_FAILURE); } else { sys.moves.volume = 0.0; printf("%-40s %-4.4f \n", "ADV USER: Volume move frequency", - sys.moves.volume); + sys.moves.volume); } } - - if(sys.neMTMCVal.enable && sys.moves.transfer == DBL_MAX) { + + if (sys.neMTMCVal.enable && sys.moves.transfer == DBL_MAX) { sys.moves.transfer = 0.0; printf("%-40s %-4.4f \n", "Default: Molecule swap move frequency", - sys.moves.transfer); + sys.moves.transfer); } - if(sys.moves.transfer == DBL_MAX) { - if(!exptMode){ - std::cout << "Error: Molecule swap move frequency is not specified!" << std::endl; + if (sys.moves.transfer == DBL_MAX) { + if (!exptMode) { + std::cout << "ERROR: Molecule swap move frequency is not specified!" + << std::endl; exit(EXIT_FAILURE); } else { sys.moves.transfer = 0.0; printf("%-40s %-4.4f \n", "ADV USER: Molecule swap move frequency", - sys.moves.transfer); + sys.moves.transfer); } } - if(std::abs(sys.moves.displace + sys.moves.rotate + sys.moves.transfer + - sys.moves.intraSwap + sys.moves.volume + sys.moves.regrowth + - sys.moves.memc + sys.moves.intraMemc + sys.moves.crankShaft + - sys.moves.multiParticle + sys.moves.multiParticleBrownian + - sys.moves.neMolTransfer + sys.moves.targetedSwap + - sys.moves.intraTargetedSwap - 1.0) > 0.001) { - std::cout << "Error: Sum of move frequencies is not equal to one!\n"; + if (std::abs(sys.moves.displace + sys.moves.rotate + sys.moves.transfer + + sys.moves.intraSwap + sys.moves.volume + sys.moves.regrowth + + sys.moves.memc + sys.moves.intraMemc + sys.moves.crankShaft + + sys.moves.multiParticle + sys.moves.multiParticleBrownian + + sys.moves.neMolTransfer + sys.moves.targetedSwap + + sys.moves.intraTargetedSwap - 1.0) > 0.001) { + std::cout << "ERROR: Sum of move frequencies is not equal to one!\n"; exit(EXIT_FAILURE); } #elif ENSEMBLE == NPT - if(sys.moves.volume == DBL_MAX) { - if(!exptMode){ - std::cout << "Error: Volume move frequency is not specified!" << std::endl; + if (sys.moves.volume == DBL_MAX) { + if (!exptMode) { + std::cout << "ERROR: Volume move frequency is not specified!" + << std::endl; exit(EXIT_FAILURE); } else { sys.moves.volume = 0.0; printf("%-40s %-4.4f \n", "ADV USER: Volume move frequency", - sys.moves.volume); + sys.moves.volume); } } - if(std::abs(sys.moves.displace + sys.moves.rotate + sys.moves.intraSwap + - sys.moves.volume + sys.moves.regrowth + sys.moves.intraMemc + - sys.moves.crankShaft + sys.moves.multiParticle + - sys.moves.multiParticleBrownian + - sys.moves.intraTargetedSwap - 1.0) > 0.001) { - std::cout << "Error: Sum of move frequencies is not equal to one!\n"; + if (std::abs(sys.moves.displace + sys.moves.rotate + sys.moves.intraSwap + + sys.moves.volume + sys.moves.regrowth + sys.moves.intraMemc + + sys.moves.crankShaft + sys.moves.multiParticle + + sys.moves.multiParticleBrownian + sys.moves.intraTargetedSwap - + 1.0) > 0.001) { + std::cout << "ERROR: Sum of move frequencies is not equal to one!\n"; exit(EXIT_FAILURE); } #elif ENSEMBLE == GCMC - if(sys.moves.transfer == DBL_MAX) { - if(!exptMode){ - std::cout << "Error: Molecule swap move frequency is not specified!" << std::endl; + if (sys.moves.transfer == DBL_MAX) { + if (!exptMode) { + std::cout << "ERROR: Molecule swap move frequency is not specified!" + << std::endl; exit(EXIT_FAILURE); } else { sys.moves.transfer = 0.0; printf("%-40s %-4.4f \n", "ADV USER: Molecule swap move frequency", - sys.moves.transfer); + sys.moves.transfer); } } - if(std::abs(sys.moves.displace + sys.moves.rotate + sys.moves.intraSwap + - sys.moves.transfer + sys.moves.regrowth + sys.moves.memc + - sys.moves.intraMemc + sys.moves.crankShaft + - sys.moves.multiParticle + sys.moves.multiParticleBrownian + - sys.moves.neMolTransfer + sys.moves.targetedSwap + - sys.moves.intraTargetedSwap - 1.0) > 0.001) { - std::cout << "Error: Sum of move frequencies is not equal to one!!\n"; + if (std::abs(sys.moves.displace + sys.moves.rotate + sys.moves.intraSwap + + sys.moves.transfer + sys.moves.regrowth + sys.moves.memc + + sys.moves.intraMemc + sys.moves.crankShaft + + sys.moves.multiParticle + sys.moves.multiParticleBrownian + + sys.moves.neMolTransfer + sys.moves.targetedSwap + + sys.moves.intraTargetedSwap - 1.0) > 0.001) { + std::cout << "ERROR: Sum of move frequencies is not equal to one!!\n"; exit(EXIT_FAILURE); } #else - if(std::abs(sys.moves.displace + sys.moves.rotate + sys.moves.intraSwap + - sys.moves.regrowth + sys.moves.intraMemc + sys.moves.crankShaft + - sys.moves.multiParticle + sys.moves.multiParticleBrownian + - sys.moves.intraTargetedSwap - 1.0) > 0.001) { - std::cout << "Error: Sum of move frequencies is not equal to one!!\n"; + if (std::abs(sys.moves.displace + sys.moves.rotate + sys.moves.intraSwap + + sys.moves.regrowth + sys.moves.intraMemc + sys.moves.crankShaft + + sys.moves.multiParticle + sys.moves.multiParticleBrownian + + sys.moves.intraTargetedSwap - 1.0) > 0.001) { + std::cout << "ERROR: Sum of move frequencies is not equal to one!!\n"; exit(EXIT_FAILURE); } #endif - for(i = 0 ; i < BOX_TOTAL ; i++) { - if(!in.files.pdb.defined[i]) { - std::cout << "Error: PDB file is not been specified for box number " - << i << "!" << std::endl; + for (i = 0; i < BOX_TOTAL; i++) { + if (!in.files.pdb.defined[i]) { + std::cout << "ERROR: PDB file was not specified for box number " << i + << "!" << std::endl; exit(EXIT_FAILURE); } } - for(i = 0 ; i < BOX_TOTAL ; i++) { - if(!in.files.psf.defined[i]) { - std::cout << "Error: PSF file is not specified for box number " << - i << "!" << std::endl; + for (i = 0; i < BOX_TOTAL; i++) { + if (!in.files.psf.defined[i]) { + std::cout << "ERROR: PSF file was not specified for box number " << i + << "!" << std::endl; exit(EXIT_FAILURE); } } - if(in.restart.enable) { - // error checking to see if if we missed any binary coordinate file - if(in.restart.restartFromBinaryCoorFile) { - for(i = 0 ; i < BOX_TOTAL ; i++) { - if(!in.files.binaryCoorInput.defined[i]) { - std::cout << "Error: Binary coordinate file is not specified for box number " << - i << "!" << std::endl; + if (in.restart.enable) { + // ERROR checking to see if if we missed any binary coordinate file + if (in.restart.restartFromBinaryCoorFile) { + for (i = 0; i < BOX_TOTAL; i++) { + if (!in.files.binaryCoorInput.defined[i]) { + std::cout + << "ERROR: Binary coordinate file was not specified for box " + "number " + << i << "!" << std::endl; exit(EXIT_FAILURE); } } } - // error checking to see if if we missed any xsc file - if(in.restart.restartFromXSCFile) { - for(i = 0 ; i < BOX_TOTAL ; i++) { - if(!in.files.xscInput.defined[i]) { - std::cout << "Error: Extended system file is not specified for box number " << - i << "!" << std::endl; + // ERROR checking to see if if we missed any xsc file + if (in.restart.restartFromXSCFile) { + for (i = 0; i < BOX_TOTAL; i++) { + if (!in.files.xscInput.defined[i]) { + std::cout + << "ERROR: Extended system file was not specified for box number " + << i << "!" << std::endl; exit(EXIT_FAILURE); } } } } - if(!sys.volume.hasVolume && !in.restart.enable) { - std::cout << "Error: This simulation requires to define " << 3 * BOX_TOTAL << - " Cell Basis vectors!" << std::endl; - for(uint b = 0; b < BOX_TOTAL; b++) { - for(uint i = 0; i < 3; i++) { - if(!sys.volume.readCellBasis[b][i]) { - std::cout << "Error: CellBasisVector" << i + 1 << " for Box " << b << - " is missing!" << std::endl; + if (!sys.volume.hasVolume && !in.restart.enable) { + std::cout << "ERROR: This simulation requires the user define " + << 3 * BOX_TOTAL << " Cell Basis vectors!" << std::endl; + for (uint b = 0; b < BOX_TOTAL; b++) { + for (uint i = 0; i < 3; i++) { + if (!sys.volume.readCellBasis[b][i]) { + std::cout << "ERROR: CellBasisVector" << i + 1 << " for Box " << b + << " is missing!" << std::endl; } } } exit(EXIT_FAILURE); } - if(sys.ff.VDW_KIND == sys.ff.VDW_SWITCH_KIND && sys.ff.rswitch == DBL_MAX) { - std::cout << "Error: Switch distance is not specified!" << std::endl; + if (sys.ff.VDW_KIND == sys.ff.VDW_SWITCH_KIND && sys.ff.rswitch == DBL_MAX) { + std::cout << "ERROR: Switch distance was not specified!" << std::endl; exit(EXIT_FAILURE); } - if(((sys.ff.VDW_KIND == sys.ff.VDW_STD_KIND) || - (sys.ff.VDW_KIND == sys.ff.VDW_SHIFT_KIND) || - (sys.ff.VDW_KIND == sys.ff.VDW_EXP6_KIND)) && sys.ff.rswitch != DBL_MAX) { + if (((sys.ff.VDW_KIND == sys.ff.VDW_STD_KIND) || + (sys.ff.VDW_KIND == sys.ff.VDW_SHIFT_KIND) || + (sys.ff.VDW_KIND == sys.ff.VDW_EXP6_KIND)) && + sys.ff.rswitch != DBL_MAX) { std::cout << "Warning: Switch distance set, but will be ignored." << std::endl; } - if(sys.ff.VDW_KIND == sys.ff.VDW_SWITCH_KIND && + if (sys.ff.VDW_KIND == sys.ff.VDW_SWITCH_KIND && sys.ff.rswitch >= sys.ff.cutoff) { - std::cout << "Error: Switch distance should be less than Cutoff!\n"; + std::cout << "ERROR: Switch distance must be less than Rcut!\n"; exit(EXIT_FAILURE); } #ifdef VARIABLE_PARTICLE_NUMBER - if(sys.cbmcTrials.bonded.ang == UINT_MAX) { - std::cout << "Error: CBMC number of angle trials is not specified!\n"; + if (sys.cbmcTrials.bonded.ang == UINT_MAX) { + std::cout << "ERROR: CBMC number of angle trials was not specified!\n"; exit(EXIT_FAILURE); } - if(sys.cbmcTrials.bonded.dih == UINT_MAX) { - std::cout << "Error: CBMC number of dihedral trials is not specified!\n"; + if (sys.cbmcTrials.bonded.dih == UINT_MAX) { + std::cout << "ERROR: CBMC number of dihedral trials was not specified!\n"; exit(EXIT_FAILURE); } - if(sys.cbmcTrials.nonbonded.first == UINT_MAX) { - std::cout << "Error: CBMC number of first site trials is not specified!\n"; + if (sys.cbmcTrials.nonbonded.first == UINT_MAX) { + std::cout << "ERROR: CBMC number of first site trials was not specified!\n"; exit(EXIT_FAILURE); } - if(sys.cbmcTrials.nonbonded.nth == UINT_MAX) { - std::cout << "Error: CBMC number of nth site trials is not specified!\n"; + if (sys.cbmcTrials.nonbonded.nth == UINT_MAX) { + std::cout << "ERROR: CBMC number of nth site trials was not specified!\n"; exit(EXIT_FAILURE); } - if(sys.memcVal.enable || sys.intraMemcVal.enable) { - if((sys.memcVal.MEMC1 && sys.memcVal.MEMC2) || + if (sys.memcVal.enable || sys.intraMemcVal.enable) { + if ((sys.memcVal.MEMC1 && sys.memcVal.MEMC2) || (sys.memcVal.MEMC1 && sys.memcVal.MEMC3) || (sys.memcVal.MEMC2 && sys.memcVal.MEMC3)) { + std::cout << "ERROR: Multiple MEMC methods were specified, but only one " + "is allowed!\n"; + exit(EXIT_FAILURE); + } + if ((sys.memcVal.MEMC1 && sys.memcVal.MEMC2) || + (sys.memcVal.MEMC1 && sys.memcVal.MEMC3) || + (sys.memcVal.MEMC1 && sys.memcVal.MEMC2Liq) || + (sys.memcVal.MEMC1 && sys.memcVal.MEMC3Liq) || + (sys.memcVal.MEMC2 && sys.memcVal.MEMC3Liq)) { std::cout << "Error: Multiple MEMC methods are specified!\n"; exit(EXIT_FAILURE); } - if((sys.intraMemcVal.MEMC1 && sys.intraMemcVal.MEMC2) || + if ((sys.intraMemcVal.MEMC1 && sys.intraMemcVal.MEMC2) || (sys.intraMemcVal.MEMC1 && sys.intraMemcVal.MEMC3) || (sys.intraMemcVal.MEMC2 && sys.intraMemcVal.MEMC3)) { - std::cout << "Error: Multiple Intra-MEMC methods are specified!\n"; + std::cout << "ERROR: Multiple Intra-MEMC methods are specified, but only " + "one is allowed!\n"; exit(EXIT_FAILURE); } - if(!sys.memcVal.readVol || !sys.intraMemcVal.readVol) { - std::cout << "Error: In MEMC method, Sub-Volume is not specified!\n"; + if (!sys.memcVal.readVol || !sys.intraMemcVal.readVol) { + std::cout + << "ERROR: In the MEMC method, the Sub-Volume was not specified!\n"; exit(EXIT_FAILURE); } - if(!sys.memcVal.readRatio || !sys.intraMemcVal.readRatio) { - std::cout << "Error: In MEMC method, Exchange Ratio is not specified!\n"; + if (!sys.memcVal.readRatio || !sys.intraMemcVal.readRatio) { + std::cout + << "ERROR: In the MEMC method, Exchange Ratio was not specified!\n"; exit(EXIT_FAILURE); } - if(sys.memcVal.largeKind.size() != sys.memcVal.exchangeRatio.size()) { - std::cout << "Error: In MEMC method, specified number of Large Kinds is " << - sys.memcVal.largeKind.size() << ", but " << sys.memcVal.exchangeRatio.size() - << " exchange ratio is specified!\n"; + if (sys.memcVal.largeKind.size() != sys.memcVal.exchangeRatio.size()) { + std::cout << "ERROR: In the MEMC method, the specified number of Large " + "Kinds was " + << sys.memcVal.largeKind.size() << ", but " + << sys.memcVal.exchangeRatio.size() + << " exchange ratio was specified!\n"; exit(EXIT_FAILURE); } - if(!sys.memcVal.readSK || !sys.intraMemcVal.readSK) { - std::cout << "Error: In MEMC method, Small Kind is not specified!\n"; + if (!sys.memcVal.readSK || !sys.intraMemcVal.readSK) { + std::cout << "ERROR: In the MEMC method, Small Kind was not specified!\n"; exit(EXIT_FAILURE); } - if(!sys.memcVal.readLK || !sys.intraMemcVal.readLK) { - std::cout << "Error: In MEMC method, Large Kind is not specified!\n"; + if (!sys.memcVal.readLK || !sys.intraMemcVal.readLK) { + std::cout << "ERROR: In the MEMC method, Large Kind was not specified!\n"; exit(EXIT_FAILURE); } - if((sys.memcVal.largeKind.size() != sys.memcVal.smallKind.size()) || - (sys.intraMemcVal.largeKind.size() != sys.intraMemcVal.smallKind.size())) { - std::cout << "Error: In MEMC method, specified number of Large Kinds is not " << - " equal as specified number of Small Kinds!\n"; + if ((sys.memcVal.largeKind.size() != sys.memcVal.smallKind.size()) || + (sys.intraMemcVal.largeKind.size() != + sys.intraMemcVal.smallKind.size())) { + std::cout << "ERROR: In the MEMC method, the specified number of Large " + "Kinds is not " + << " equal as specified number of Small Kinds!\n"; exit(EXIT_FAILURE); } - if(!sys.memcVal.readLargeBB || !sys.intraMemcVal.readLargeBB) { - std::cout << "Error: In MEMC method, Large Kind BackBone is not specified!\n"; + if (!sys.memcVal.readLargeBB || !sys.intraMemcVal.readLargeBB) { + std::cout << "ERROR: In the MEMC method, Large Kind BackBone was not " + "specified!\n"; exit(EXIT_FAILURE); } - if(sys.memcVal.largeKind.size() != sys.memcVal.largeBBAtom1.size()) { - std::cout << "Error: In MEMC method, specified number of Large Kinds is " << - sys.memcVal.largeKind.size() << ", but " << sys.memcVal.largeBBAtom1.size() - << " sets of Large Molecule BackBone is specified!\n"; + if (sys.memcVal.largeKind.size() != sys.memcVal.largeBBAtom1.size()) { + std::cout << "ERROR: In the MEMC method, the specified number of Large " + "Kinds was " + << sys.memcVal.largeKind.size() << ", but " + << sys.memcVal.largeBBAtom1.size() + << " sets of Large Molecule BackBone was specified!\n"; exit(EXIT_FAILURE); } - if(sys.memcVal.MEMC2 && !sys.memcVal.readSmallBB) { - std::cout << "Error: In MEMC-2 method, Small Kind BackBone is not specified!\n"; + if (sys.memcVal.MEMC2 && !sys.memcVal.readSmallBB) { + std::cout << "ERROR: In the MEMC-2 method, Small Kind BackBone was not " + "specified!\n"; exit(EXIT_FAILURE); } - if(sys.memcVal.MEMC2 && (sys.memcVal.smallKind.size() != - sys.memcVal.smallBBAtom1.size())) { - std::cout << "Error: In MEMC-2 method, specified number of Small Kinds is " << - sys.memcVal.smallKind.size() << ", but " << sys.memcVal.smallBBAtom1.size() - << " sets of Small Molecule BackBone is specified!\n"; + if (sys.memcVal.MEMC2 && + (sys.memcVal.smallKind.size() != sys.memcVal.smallBBAtom1.size())) { + std::cout << "ERROR: In the MEMC-2 method, the specified number of Small " + "Kinds was " + << sys.memcVal.smallKind.size() << ", but " + << sys.memcVal.smallBBAtom1.size() + << " sets of Small Molecule BackBone was specified!\n"; + exit(EXIT_FAILURE); + } + if (sys.memcVal.MEMC2Liq && !sys.memcVal.readSmallBB) { + std::cout << "Error: In MEMC-2-Liq method, Small Kind BackBone is not " + "specified!\n"; exit(EXIT_FAILURE); } - if(sys.intraMemcVal.MEMC2 && !sys.intraMemcVal.readSmallBB) { - std::cout << "Error: In Intra-MEMC-2 method, Small Kind BackBone is not specified!\n"; + if (sys.memcVal.MEMC2Liq && + (sys.memcVal.smallKind.size() != sys.memcVal.smallBBAtom1.size())) { + std::cout + << "Error: In MEMC-2-Liq method, specified number of Small Kinds is " + << sys.memcVal.smallKind.size() << ", but " + << sys.memcVal.smallBBAtom1.size() + << " sets of Small Molecule BackBone is specified!\n"; exit(EXIT_FAILURE); } - if(sys.memcVal.enable && sys.intraMemcVal.enable) { - if((sys.memcVal.MEMC1 && !sys.intraMemcVal.MEMC1) || + + if (sys.intraMemcVal.MEMC2 && !sys.intraMemcVal.readSmallBB) { + std::cout + << "ERROR: In the Intra-MEMC-2 method, Small Kind BackBone was not " + "specified!\n"; + exit(EXIT_FAILURE); + } + if (sys.memcVal.enable && sys.intraMemcVal.enable) { + if ((sys.memcVal.MEMC1 && !sys.intraMemcVal.MEMC1) || (sys.memcVal.MEMC2 && !sys.intraMemcVal.MEMC2) || (sys.memcVal.MEMC3 && !sys.intraMemcVal.MEMC3)) { - std::cout << "Error: Intra-MEMC method is not same as MEMC method!\n"; + std::cout << "ERROR: The selected intra-MEMC method was not same as " + "the inter-MEMC method!\n"; exit(EXIT_FAILURE); } } } - if(sys.neMTMCVal.enable) { - - if(!sys.neMTMCVal.readLambdaCoulomb) { - std::cout << "Error: Lambda Coulomb states were not defined for " << - "NeMTMC move! \n"; + if (sys.neMTMCVal.enable) { + if (!sys.neMTMCVal.readLambdaCoulomb) { + std::cout << "ERROR: Lambda Coulomb states were not defined for " + << "NeMTMC move! \n"; exit(EXIT_FAILURE); } if (!sys.neMTMCVal.readLambdaVDW) { - std::cout << "Error: Lambda VDW states were not defined for " << - "NeMTMC move! \n"; + std::cout << "ERROR: Lambda VDW states were not defined for " + << "NeMTMC move! \n"; exit(EXIT_FAILURE); } - if(sys.neMTMCVal.lambdaCoulomb.size() != sys.neMTMCVal.lambdaVDW.size()) { - std::cout << "Error: Number of Lambda states for VDW and Coulomb " << - "are not same in NeMTMC move! \n"; + if (sys.neMTMCVal.lambdaCoulomb.size() != sys.neMTMCVal.lambdaVDW.size()) { + std::cout << "ERROR: Number of Lambda states for VDW and Coulomb " + << "are not same in NeMTMC move! \n"; exit(EXIT_FAILURE); } - for(uint i = 0; i < sys.neMTMCVal.lambdaVDW.size(); i++) { + for (uint i = 0; i < sys.neMTMCVal.lambdaVDW.size(); i++) { bool decreasing = false; - for(uint j = i; j < sys.neMTMCVal.lambdaVDW.size(); j++) { - if(sys.neMTMCVal.lambdaVDW[i] > sys.neMTMCVal.lambdaVDW[j]) { + for (uint j = i; j < sys.neMTMCVal.lambdaVDW.size(); j++) { + if (sys.neMTMCVal.lambdaVDW[i] > sys.neMTMCVal.lambdaVDW[j]) { decreasing = true; } } - if(decreasing) { - std::cout << "Error: Lambda VDW values are not in increasing order " << - "in NeMTMC move! \n"; + if (decreasing) { + std::cout << "ERROR: Lambda VDW values are not in increasing order " + << "in NeMTMC move! \n"; exit(EXIT_FAILURE); } } - for(uint i = 0; i < sys.neMTMCVal.lambdaCoulomb.size(); i++) { + for (uint i = 0; i < sys.neMTMCVal.lambdaCoulomb.size(); i++) { bool decreasing = false; - for(uint j = i; j < sys.neMTMCVal.lambdaCoulomb.size(); j++) { - if(sys.neMTMCVal.lambdaCoulomb[i] > sys.neMTMCVal.lambdaCoulomb[j]) { + for (uint j = i; j < sys.neMTMCVal.lambdaCoulomb.size(); j++) { + if (sys.neMTMCVal.lambdaCoulomb[i] > sys.neMTMCVal.lambdaCoulomb[j]) { decreasing = true; } } - if(decreasing) { - std::cout << "Error: Lambda Coulomb values are not in increasing " << - "order in NeMTMC move! \n"; + if (decreasing) { + std::cout << "ERROR: Lambda Coulomb values are not in increasing " + << "order in NeMTMC move! \n"; exit(EXIT_FAILURE); } } uint last = sys.neMTMCVal.lambdaVDW.size() - 1; - if(sys.neMTMCVal.lambdaVDW[last] < 0.9999) { - std::cout << "Error: Last Lambda value for VDW is not 1.0 " << - "in NeMTMC move! \n"; + if (sys.neMTMCVal.lambdaVDW[last] < 0.9999) { + std::cout << "ERROR: Last Lambda value for VDW is not 1.0 " + << "in NeMTMC move! \n"; exit(EXIT_FAILURE); } - if(sys.elect.enable) { + if (sys.elect.enable) { last = sys.neMTMCVal.lambdaCoulomb.size() - 1; - if(sys.neMTMCVal.lambdaCoulomb[last] < 0.9999) { - std::cout << "Error: Last Lambda value for Coulomb is not 1.0 " << - "in NeMTMC move! \n"; + if (sys.neMTMCVal.lambdaCoulomb[last] < 0.9999) { + std::cout << "ERROR: Last Lambda value for Coulomb is not 1.0 " + << "in NeMTMC move! \n"; exit(EXIT_FAILURE); } } - if(!sys.neMTMCVal.readRelaxSteps) { - std::cout << "Error: Relaxing steps was not defined for NeMTMC move! \n"; + if (!sys.neMTMCVal.readRelaxSteps) { + std::cout << "ERROR: Relaxing steps was not defined for NeMTMC move! \n"; exit(EXIT_FAILURE); } else if (sys.neMTMCVal.relaxSteps == 0) { - std::cout << "Warning: No thermal relaxing move will be performed in " << - "NeMTMC move! \n"; + std::cout << "Warning: No thermal relaxing move will be performed in " + << "NeMTMC move! \n"; } - if(sys.neMTMCVal.conformationProb > 1.0f) { - std::cout << "Error: Intra-Swap/Regrowth Frequency in NeMTMC Relaxing Steps \n" << - " must be less than 1.0! \n"; + if (sys.neMTMCVal.conformationProb > 1.0f) { + std::cout + << "ERROR: Intra-Swap/Regrowth Frequency in NeMTMC Relaxing Steps \n" + << " must be less than 1.0! \n"; exit(EXIT_FAILURE); } - if(sys.neMTMCVal.lambdaLimit > 1.0f) { - std::cout << "Error: Lambda VDW limit for Intra-Swap move in NeMTMC Relaxing Steps \n" << - " must be less than 1.0! \n"; + if (sys.neMTMCVal.lambdaLimit > 1.0f) { + std::cout << "ERROR: Lambda VDW limit for Intra-Swap move in NeMTMC " + "Relaxing Steps \n" + << " must be less than 1.0! \n"; exit(EXIT_FAILURE); } - if(sys.moves.multiParticleEnabled) { - if(sys.neMTMCVal.MPEnable && sys.neMTMCVal.MPBEnable) { - std::cout << "Error: Multi-Particle and Multi-Particle Brownian moves cannot \n" << - " be used simultaneously in NeMTMC Relaxing Steps! \n"; + if (sys.moves.multiParticleEnabled) { + if (sys.neMTMCVal.MPEnable && sys.neMTMCVal.MPBEnable) { + std::cout + << "ERROR: Multi-Particle and Multi-Particle Brownian moves cannot " + "\n" + << " be used simultaneously in NeMTMC Relaxing Steps! \n"; exit(EXIT_FAILURE); - } } - if(!sys.moves.multiParticleEnabled) { - if(sys.moves.displace < 1e-7 || sys.moves.rotate < 1e-7) { - std::cout << "Error: Displacement and rotation move must be activated in " << - "NeMTMC Relaxing Steps! \n"; + if (!sys.moves.multiParticleEnabled) { + if (sys.moves.displace < 1e-7 || sys.moves.rotate < 1e-7) { + std::cout + << "ERROR: Displacement and rotation move must be activated in " + << "NeMTMC Relaxing Steps! \n"; exit(EXIT_FAILURE); } } - if(sys.moves.multiParticleEnabled) { - if(sys.moves.multiParticle < 1e-7 && sys.neMTMCVal.MPEnable) { - std::cout << "Error: Multi-Particle move must be activated in " << - "NeMTMC Relaxing Steps! \n"; + if (sys.moves.multiParticleEnabled) { + if (sys.moves.multiParticle < 1e-7 && sys.neMTMCVal.MPEnable) { + std::cout << "ERROR: Multi-Particle move must be activated in " + << "NeMTMC Relaxing Steps! \n"; exit(EXIT_FAILURE); } - if(sys.moves.multiParticleBrownian < 1e-7 && sys.neMTMCVal.MPBEnable) { - std::cout << "Error: Multi-Particle Brownian move must be activated in " << - "NeMTMC Relaxing Steps! \n"; + if (sys.moves.multiParticleBrownian < 1e-7 && sys.neMTMCVal.MPBEnable) { + std::cout << "ERROR: Multi-Particle Brownian move must be activated in " + << "NeMTMC Relaxing Steps! \n"; exit(EXIT_FAILURE); } } - } #endif #if ENSEMBLE == NVT || ENSEMBLE == NPT - if(sys.freeEn.enable) { - if(!sys.freeEn.readLambdaCoulomb) { - std::cout << "Error: Lambda Coulomb states were not defined for " << - "Free Energy Calculation! \n"; + if (sys.freeEn.enable) { + if (sys.ff.cutoffLow > 0.0) { + sys.ff.cutoffLow = 0.0; + printf("Warning: Free energy calculations are being used when RcutLow is " + "not zero (0),\n"); + printf(" which would produce incorrect free energy results.\n"); + printf(" Resetting RcutLow to zero (RcutLow=0) for free energy " + "calculations!\n"); + } + + if (!sys.freeEn.readLambdaCoulomb) { + std::cout << "ERROR: Lambda Coulomb states were not defined for " + << "Free Energy Calculation! \n"; exit(EXIT_FAILURE); } if (!sys.freeEn.readLambdaVDW) { - std::cout << "Error: Lambda VDW states were not defined for " << - "Free Energy Calculation! \n"; + std::cout << "ERROR: Lambda VDW states were not defined for " + << "Free Energy Calculation! \n"; exit(EXIT_FAILURE); } - if(sys.freeEn.lambdaCoulomb.size() != sys.freeEn.lambdaVDW.size()) { - std::cout << "Error: Number of Lambda states for VDW and Coulomb " << - "are not same in Free Energy Calculation! \n"; + if (sys.freeEn.lambdaCoulomb.size() != sys.freeEn.lambdaVDW.size()) { + std::cout << "ERROR: Number of Lambda states for VDW and Coulomb " + << "are not same in Free Energy Calculation! \n"; exit(EXIT_FAILURE); } - for(uint i = 0; i < sys.freeEn.lambdaVDW.size(); i++) { + for (uint i = 0; i < sys.freeEn.lambdaVDW.size(); i++) { bool decreasing = false; - for(uint j = i; j < sys.freeEn.lambdaVDW.size(); j++) { - if(sys.freeEn.lambdaVDW[i] > sys.freeEn.lambdaVDW[j]) { + for (uint j = i; j < sys.freeEn.lambdaVDW.size(); j++) { + if (sys.freeEn.lambdaVDW[i] > sys.freeEn.lambdaVDW[j]) { decreasing = true; } } - if(decreasing) { - std::cout << "Error: Lambda VDW values are not in increasing order " << - "in Free Energy Calculation! \n"; + if (decreasing) { + std::cout << "ERROR: Lambda VDW values are not in increasing order " + << "in Free Energy Calculation! \n"; exit(EXIT_FAILURE); } } - for(uint i = 0; i < sys.freeEn.lambdaCoulomb.size(); i++) { + for (uint i = 0; i < sys.freeEn.lambdaCoulomb.size(); i++) { bool decreasing = false; - for(uint j = i; j < sys.freeEn.lambdaCoulomb.size(); j++) { - if(sys.freeEn.lambdaCoulomb[i] > sys.freeEn.lambdaCoulomb[j]) { + for (uint j = i; j < sys.freeEn.lambdaCoulomb.size(); j++) { + if (sys.freeEn.lambdaCoulomb[i] > sys.freeEn.lambdaCoulomb[j]) { decreasing = true; } } - if(decreasing) { - std::cout << "Error: Lambda Coulomb values are not in increasing " << - "order in Free Energy Calculation! \n"; + if (decreasing) { + std::cout << "ERROR: Lambda Coulomb values are not in increasing " + << "order in Free Energy Calculation! \n"; exit(EXIT_FAILURE); } } uint last = sys.freeEn.lambdaVDW.size() - 1; - if(sys.freeEn.lambdaVDW[last] < 0.9999) { - std::cout << "Error: Last Lambda value for VDW is not 1.0 " << - "in Free Energy Calculation! \n"; + if (sys.freeEn.lambdaVDW[last] < 0.9999) { + std::cout << "ERROR: Last Lambda value for VDW is not 1.0 " + << "in Free Energy Calculation! \n"; exit(EXIT_FAILURE); } - if(sys.elect.enable) { + if (sys.elect.enable) { last = sys.freeEn.lambdaCoulomb.size() - 1; - if(sys.freeEn.lambdaCoulomb[last] < 0.9999) { - std::cout << "Error: Last Lambda value for Coulomb is not 1.0 " << - "in Free Energy Calculation! \n"; + if (sys.freeEn.lambdaCoulomb[last] < 0.9999) { + std::cout << "ERROR: Last Lambda value for Coulomb is not 1.0 " + << "in Free Energy Calculation! \n"; exit(EXIT_FAILURE); } } - if(sys.freeEn.lambdaVDW.size() <= sys.freeEn.iState) { - std::cout << "Error: Initial Lambda state is not valid " << - "in Free Energy Calculation! \n"; + if (sys.freeEn.lambdaVDW.size() <= sys.freeEn.iState) { + std::cout << "ERROR: Initial Lambda state is not valid " + << "in Free Energy Calculation! \n"; exit(EXIT_FAILURE); } - if(!sys.freeEn.freqRead) { - std::cout << "Error: Frequency of Free Energy Calculation was " << - "not defined! \n"; + if (!sys.freeEn.freqRead) { + std::cout << "ERROR: Frequency of Free Energy Calculation was " + << "not defined! \n"; exit(EXIT_FAILURE); } - if(!sys.freeEn.molTypeRead) { - std::cout << "Error: Molecule Type for Free Energy Calculation was " << - "not defined! \n"; + if (!sys.freeEn.molTypeRead) { + std::cout << "ERROR: Molecule Type for Free Energy Calculation was " + << "not defined! \n"; exit(EXIT_FAILURE); } - if(!sys.freeEn.molIndexRead) { - std::cout << "Error: Molecule Index for Free Energy Calculation was " << - "not defined! \n"; + if (!sys.freeEn.molIndexRead) { + std::cout << "ERROR: Molecule Index for Free Energy Calculation was " + << "not defined! \n"; exit(EXIT_FAILURE); } #if ENSEMBLE == NVT - if(sys.step.pressureCalc) { - if((sys.freeEn.frequency % sys.step.pressureCalcFreq) != 0) { - std::cout << "Error: Free Energy calculation Freq must be common " << - "number of Pressure calculation freq! \n"; + if (sys.step.pressureCalc) { + if ((sys.freeEn.frequency % sys.step.pressureCalcFreq) != 0) { + std::cout << "ERROR: Free Energy calculation Freq must be common " + << "number of Pressure calculation freq! \n"; exit(EXIT_FAILURE); } } #endif } #endif - if(sys.T.inKelvin == DBL_MAX) { - std::cout << "Error: Temperature is not specified!\n"; + if (sys.T.inKelvin == DBL_MAX) { + std::cout << "ERROR: Temperature is not specified!\n"; exit(EXIT_FAILURE); } - if(out.statistics.settings.uniqueStr.val == "") { - std::cout << "Error: Output name is not specified!\n"; + if (out.statistics.settings.uniqueStr.val == "") { + std::cout << "ERROR: Output name is not specified!\n"; exit(EXIT_FAILURE); } - if(out.console.enable && out.console.frequency == ULONG_MAX) { - std::cout << "Error: Console output frequency is not specified!\n"; + if (out.console.enable && out.console.frequency == ULONG_MAX) { + std::cout << "ERROR: Console output frequency is not specified!\n"; exit(EXIT_FAILURE); } - if(out.restart.settings.enable && out.restart.settings.frequency == ULONG_MAX) { - std::cout << "Error: Restart coordinate frequency is not specified!\n"; + if (out.restart.settings.enable && + out.restart.settings.frequency == ULONG_MAX) { + std::cout << "ERROR: Restart coordinate frequency is not specified!\n"; + exit(EXIT_FAILURE); + } + // If both checkpoint and restart output are enabled, + // Checkpoint freq must be divisible by restart freq. + if (out.checkpoint.enable && !(out.restart.settings.enable)) { + std::cout << "ERROR: CheckpointFreq cannot be used without RestartFreq!\n"; + exit(EXIT_FAILURE); + } + + if ((out.checkpoint.enable && out.restart.settings.enable) && + out.checkpoint.frequency != out.restart.settings.frequency) { + std::cout << "ERROR: Checkpoint frequency must equal restart frequency!\n"; + std::cout << "Example: RestartFreq 10000; CheckpointFreq 10000\n"; exit(EXIT_FAILURE); } - if(out.state.settings.enable && out.state.settings.frequency == ULONG_MAX) { - std::cout << "Error: Coordinate frequency is not specified!\n"; + if (out.state.settings.enable && out.state.settings.frequency == ULONG_MAX) { + std::cout << "ERROR: Coordinate frequency is not specified!\n"; exit(EXIT_FAILURE); } - if(out.state_dcd.settings.enable && out.state_dcd.settings.frequency == ULONG_MAX) { - std::cout << "Error: DCD Coordinate frequency is not specified!\n"; + if (out.state_dcd.settings.enable && + out.state_dcd.settings.frequency == ULONG_MAX) { + std::cout << "ERROR: DCD Coordinate frequency is not specified!\n"; exit(EXIT_FAILURE); } - if(out.state.settings.enable && out.restart.settings.enable) { - if(out.state.settings.frequency < out.restart.settings.frequency) { - if ((out.restart.settings.frequency % out.state.settings.frequency) != 0) { - std::cout << "Error: Coordinate frequency must be common multiple of \n"; + if (out.state.settings.enable && out.restart.settings.enable) { + if (out.state.settings.frequency < out.restart.settings.frequency) { + if ((out.restart.settings.frequency % out.state.settings.frequency) != + 0) { + std::cout + << "ERROR: Coordinate frequency must be common multiple of \n"; std::cout << " restart corrdinate frequency !\n"; exit(EXIT_FAILURE); } } else { - if ((out.state.settings.frequency % out.restart.settings.frequency) != 0) { - std::cout << "Error: Restart coordinate frequency must be common multiple of \n"; + if ((out.state.settings.frequency % out.restart.settings.frequency) != + 0) { + std::cout << "ERROR: Restart coordinate frequency must be common " + "multiple of \n"; std::cout << " corrdinate frequency !\n"; exit(EXIT_FAILURE); } } } - if(out.state_dcd.settings.enable && out.restart.settings.enable) { - if(out.state_dcd.settings.frequency < out.restart.settings.frequency) { - if ((out.restart.settings.frequency % out.state_dcd.settings.frequency) != 0) { - std::cout << "Error: DCD frequency must be common multiple of \n"; + if (out.state_dcd.settings.enable && out.restart.settings.enable) { + if (out.state_dcd.settings.frequency < out.restart.settings.frequency) { + if ((out.restart.settings.frequency % out.state_dcd.settings.frequency) != + 0) { + std::cout << "ERROR: DCD frequency must be common multiple of \n"; std::cout << " restart corrdinate frequency !\n"; exit(EXIT_FAILURE); } } else { - if ((out.state_dcd.settings.frequency % out.restart.settings.frequency) != 0) { - std::cout << "Error: Restart coordinate frequency must be common multiple of \n"; + if ((out.state_dcd.settings.frequency % out.restart.settings.frequency) != + 0) { + std::cout << "ERROR: Restart coordinate frequency must be common " + "multiple of \n"; std::cout << " DCD frequency !\n"; exit(EXIT_FAILURE); } } } - if(out.statistics.settings.block.enable && + if (out.statistics.settings.block.enable && out.statistics.settings.block.frequency == ULONG_MAX) { - std::cout << "Error: Average output frequency is not specified!\n"; + std::cout << "ERROR: Average output frequency is not specified!\n"; exit(EXIT_FAILURE); } #if ENSEMBLE == GCMC - if(out.statistics.settings.hist.enable && + if (out.statistics.settings.hist.enable && out.statistics.settings.hist.frequency == ULONG_MAX) { - std::cout << "Error: Histogram output frequency is not specified!\n"; + std::cout << "ERROR: Histogram output frequency is not specified!\n"; exit(EXIT_FAILURE); } - if(out.state.files.hist.histName == "") { - std::cout << "Error: Distribution file name is not specified!" << std::endl; + if (out.state.files.hist.histName == "") { + std::cout << "ERROR: Distribution file name is not specified!" << std::endl; exit(EXIT_FAILURE); } - if(out.state.files.hist.sampleName == "") { - std::cout << "Error: Histogram file name of is not specified!" << std::endl; + if (out.state.files.hist.sampleName == "") { + std::cout << "ERROR: Histogram file name of is not specified!" << std::endl; exit(EXIT_FAILURE); } - if(out.state.files.hist.letter == "") { - std::cout << "Error: Run Letter of histogram file name is not specified!\n"; + if (out.state.files.hist.letter == "") { + std::cout << "ERROR: Run Letter of histogram file name is not specified!\n"; exit(EXIT_FAILURE); } - if(out.state.files.hist.number == "") { - std::cout << "Error: Run number of histogram file is not specified!\n"; + if (out.state.files.hist.number == "") { + std::cout << "ERROR: Run number of histogram file is not specified!\n"; exit(EXIT_FAILURE); } - if(out.state.files.hist.stepsPerHistSample == UINT_MAX) { - std::cout << "Error: Histogram output sample frequency is not specified!\n"; + if (out.state.files.hist.stepsPerHistSample == UINT_MAX) { + std::cout << "ERROR: Histogram output sample frequency is not specified!\n"; exit(EXIT_FAILURE); } #endif - if(!out.statistics.settings.block.enable && out.statistics.vars.energy.block) { - printf("Note: Average output Inactivated. Energy average output will be ignored.\n"); + if (!out.statistics.settings.block.enable && + out.statistics.vars.energy.block) { + printf("Note: Average output Inactivated. Energy average output will be " + "ignored.\n"); out.statistics.vars.energy.block = false; } - if(!out.statistics.settings.block.enable && + if (!out.statistics.settings.block.enable && out.statistics.vars.pressure.block) { - printf("Note: Average output Inactivated. Pressure average output will be ignored.\n"); + printf("Note: Average output Inactivated. Pressure average output will be " + "ignored.\n"); out.statistics.vars.pressure.block = false; } - if(!sys.step.pressureCalc && out.statistics.vars.pressure.block) { - printf("Note: Pressure Calculation Inactivated. Pressure average output will be ignored.\n"); + if (!sys.step.pressureCalc && out.statistics.vars.pressure.block) { + printf("Note: Pressure Calculation Inactivated. Pressure average output " + "will be ignored.\n"); out.statistics.vars.pressure.block = false; } - if(!sys.step.pressureCalc && out.statistics.vars.surfaceTension.block) { - printf("Note: Pressure Calculation Inactivated. Surface Tension average output will be ignored.\n"); + if (!sys.step.pressureCalc && out.statistics.vars.surfaceTension.block) { + printf("Note: Pressure Calculation Inactivated. Surface Tension average " + "output will be ignored.\n"); out.statistics.vars.surfaceTension.block = false; } #ifdef VARIABLE_PARTICLE_NUMBER - if(!out.statistics.settings.block.enable && out.statistics.vars.molNum.block) { - printf("Note: Average output Inactivated. Molecule average output will be ignored.\n"); + if (!out.statistics.settings.block.enable && + out.statistics.vars.molNum.block) { + printf("Note: Average output Inactivated. Molecule average output will be " + "ignored.\n"); out.statistics.vars.molNum.block = false; } #endif - if(!out.statistics.settings.block.enable && out.statistics.vars.density.block) { - printf("Note: Average output Inactivated. Density average output will be ignored.\n"); + if (!out.statistics.settings.block.enable && + out.statistics.vars.density.block) { + printf("Note: Average output Inactivated. Density average output will be " + "ignored.\n"); out.statistics.vars.density.block = false; } #ifdef VARIABLE_VOLUME - if(!out.statistics.settings.block.enable && out.statistics.vars.volume.block) { - printf("Note: Average output Inactivated. Volume average output will be ignored.\n"); + if (!out.statistics.settings.block.enable && + out.statistics.vars.volume.block) { + printf("Note: Average output Inactivated. Volume average output will be " + "ignored.\n"); out.statistics.vars.volume.block = false; } #endif - if(!out.console.enable && out.statistics.vars.energy.fluct) { - printf("Note: Console output Inactivated. Energy output will be ignored.\n"); + if (!out.console.enable && out.statistics.vars.energy.fluct) { + printf( + "Note: Console output Inactivated. Energy output will be ignored.\n"); out.statistics.vars.energy.fluct = false; } - if(!out.console.enable && out.statistics.vars.pressure.fluct) { - printf("Note: Console output Inactivated. Pressure output will be ignored.\n"); + if (!out.console.enable && out.statistics.vars.pressure.fluct) { + printf( + "Note: Console output Inactivated. Pressure output will be ignored.\n"); out.statistics.vars.pressure.fluct = false; } - if(!sys.step.pressureCalc && out.statistics.vars.pressure.fluct) { - printf("Note: Pressure Calculation Inactivated. Pressure output will be ignored.\n"); + if (!sys.step.pressureCalc && out.statistics.vars.pressure.fluct) { + printf("Note: Pressure Calculation Inactivated. Pressure output will be " + "ignored.\n"); out.statistics.vars.pressure.fluct = false; } - if(!sys.step.pressureCalc && out.statistics.vars.surfaceTension.fluct) { - printf("Note: Pressure Calculation Inactivated. Surface Tension output will be ignored.\n"); + if (!sys.step.pressureCalc && out.statistics.vars.surfaceTension.fluct) { + printf("Note: Pressure Calculation Inactivated. Surface Tension output " + "will be ignored.\n"); out.statistics.vars.surfaceTension.fluct = false; } #ifdef VARIABLE_PARTICLE_NUMBER - if(!out.console.enable && out.statistics.vars.molNum.fluct) { - printf("Note: Console output Inactivated. Molecule output will be ignored.\n"); + if (!out.console.enable && out.statistics.vars.molNum.fluct) { + printf( + "Note: Console output Inactivated. Molecule output will be ignored.\n"); } #endif - if(!out.console.enable && out.statistics.vars.density.fluct) { - printf("Note: Console output Inactivated. Density output will be ignored.\n"); + if (!out.console.enable && out.statistics.vars.density.fluct) { + printf( + "Note: Console output Inactivated. Density output will be ignored.\n"); } #ifdef VARIABLE_VOLUME - if(!out.console.enable && out.statistics.vars.volume.fluct) { - printf("Note: Console output Inactivated. Volume output will be ignored.\n"); + if (!out.console.enable && out.statistics.vars.volume.fluct) { + printf( + "Note: Console output Inactivated. Volume output will be ignored.\n"); } #endif } const std::string config_setup::PRNGKind::KIND_RANDOM = "RANDOM"; const std::string config_setup::PRNGKind::KIND_SEED = "INTSEED"; -const std::string config_setup::PRNGKind::KIND_RESTART = "RESTART"; const std::string config_setup::FFKind::FF_CHARMM = "CHARMM"; const std::string config_setup::FFKind::FF_EXOTIC = "EXOTIC"; const std::string config_setup::FFKind::FF_MARTINI = "MARTINI"; diff --git a/src/ConfigSetup.h b/src/ConfigSetup.h index 52617e96b..14a221551 100644 --- a/src/ConfigSetup.h +++ b/src/ConfigSetup.h @@ -1,75 +1,71 @@ -/******************************************************************************* -GPU OPTIMIZED MONTE CARLO (GOMC) 2.70 -Copyright (C) 2018 GOMC Group -A copy of the GNU General Public License can be found in the COPYRIGHT.txt -along with this program, also can be found at . -********************************************************************************/ -#ifndef CONFIGSETUP_H -#define CONFIGSETUP_H - -#include //for function handle storage. +/****************************************************************************** +GPU OPTIMIZED MONTE CARLO (GOMC) Copyright (C) GOMC Group +A copy of the MIT License can be found in License.txt with this program or at +. +******************************************************************************/ +#ifndef CONFIG_SETUP_H +#define CONFIG_SETUP_H + #include //for cerr, cout; -#include //for var names, etc. +#include //for function handle storage. +#include //for var names, etc. -#include "InputAbstracts.h" //For ReadableBase parent class. -#include "InputFileReader.h" // Input reader #include "BasicTypes.h" //for uint, ulong +#include "EnergyTypes.h" #include "EnsemblePreprocessor.h" //For box total; -#include "Reader.h" //For config reader -#include "FFConst.h" //For # of param file kinds -#include "MersenneTwister.h" //For MTRand::uint32 -#include "XYZArray.h" //For box dimensions. +#include "FFConst.h" //For # of param file kinds +#include "InputAbstracts.h" //For ReadableBase parent class. +#include "InputFileReader.h" // Input reader +#include "MersenneTwister.h" //For MTRand::uint32 #include "MoveConst.h" +#include "Reader.h" //For config reader #include "UnitConst.h" //For bar --> mol*K / A3 conversion -#include "EnergyTypes.h" +#include "XYZArray.h" //For box dimensions. #if ENSEMBLE == GCMC -#include //for reading in variable # of chem. pot. +#include //for reading in variable # of chem. pot. #endif -#include "GOMC_Config.h" //For PT +#include //for prefixing uniqueVal with the pathToReplicaOutputDirectory + +#include "GOMC_Config.h" //For PT #include "ParallelTemperingPreprocessor.h" -#include //for prefixing uniqueVal with the pathToReplicaOutputDirectory #ifdef WIN32 #define OS_SEP '\\' #else #define OS_SEP '/' #endif -namespace config_setup -{ +namespace config_setup { ///////////////////////////////////////////////////////////////////////// // Reoccurring structures -//A filename +// A filename struct FileName { std::string name; bool defined; FileName(void) { defined = false; - name = ""; + name = ""; } FileName(std::string file, bool def) { defined = def; - name = file; + name = file; } }; -//Multiple filenames -template -struct FileNames { +// Multiple filenames +template struct FileNames { std::string name[N]; bool defined[N]; - FileNames(void) { - std::fill_n(defined, N, false); - } + FileNames(void) { std::fill_n(defined, N, false); } }; ///////////////////////////////////////////////////////////////////////// // Input-specific structures -//Could use "EnableEvent", but restart's enable arguably needs its -//own struct as "frequency" is misleading name for step number +// Could use "EnableEvent", but restart's enable arguably needs its +// own struct as "frequency" is misleading name for step number struct RestartSettings { bool enable; ulong step; @@ -78,29 +74,16 @@ struct RestartSettings { bool restartFromBinaryCoorFile; bool restartFromBinaryVelFile; bool restartFromXSCFile; - bool operator()(void) - { - return enable; - } + bool operator()(void) { return enable; } }; -//Kinds of Mersenne Twister initialization +// Kinds of Mersenne Twister initialization struct PRNGKind { std::string kind; MTRand::uint32 seed; - bool IsRand(void) const - { - return str::compare(KIND_RANDOM, kind); - } - bool IsSeed(void) const - { - return str::compare(KIND_SEED, kind); - } - bool IsRestart(void) const - { - return str::compare(KIND_RESTART, kind); - } - static const std::string KIND_RANDOM, KIND_SEED, KIND_RESTART; + bool IsRand(void) const { return str::compare(KIND_RANDOM, kind); } + bool IsSeed(void) const { return str::compare(KIND_SEED, kind); } + static const std::string KIND_RANDOM, KIND_SEED; }; struct FFKind { @@ -109,7 +92,7 @@ struct FFKind { static const std::string FF_CHARMM, FF_EXOTIC, FF_MARTINI; }; -//Files for input. +// Files for input. struct InFiles { std::vector param; FileNames pdb, psf, checkpoint; @@ -117,7 +100,7 @@ struct InFiles { FileName seed; }; -//Input section of config file data. +// Input section of config file data. struct Input { RestartSettings restart; PRNGKind prng, prngParallelTempering; @@ -125,8 +108,6 @@ struct Input { InFiles files; }; - - ///////////////////////////////////////////////////////////////////////// // System-specific structures @@ -154,20 +135,21 @@ struct VDWSwitch : public PotentialConfig { double cuton; }; -//Items that effect the system interactions and/or identity, e.g. Temp. +// Items that effect the system interactions and/or identity, e.g. Temp. struct FFValues { uint VDW_KIND; double cutoff, cutoffLow, rswitch; - bool doTailCorr, vdwGeometricSigma; + bool doTailCorr, vdwGeometricSigma, doImpulsePressureCorr; std::string kind; static const std::string VDW, VDW_SHIFT, VDW_SWITCH, VDW_EXP6; - static const uint VDW_STD_KIND, VDW_SHIFT_KIND, VDW_SWITCH_KIND, VDW_EXP6_KIND; + static const uint VDW_STD_KIND, VDW_SHIFT_KIND, VDW_SWITCH_KIND, + VDW_EXP6_KIND; }; #if ENSEMBLE == GEMC || ENSEMBLE == NPT -//Items that effect the system interactions and/or identity, e.g. Temp. +// Items that effect the system interactions and/or identity, e.g. Temp. struct GEMCKind { uint kind; double pressure; @@ -175,20 +157,21 @@ struct GEMCKind { #endif - struct Step { ulong start, total, equil, adjustment, initStep; - ulong pressureCalcFreq, parallelTempFreq, parallelTemperingAttemptsPerExchange; + ulong pressureCalcFreq, parallelTempFreq, + parallelTemperingAttemptsPerExchange; bool pressureCalc; bool parallelTemp; bool initStepRead; }; -//Holds the percentage of each kind of move for this ensemble. +// Holds the percentage of each kind of move for this ensemble. struct MovePercents { double displace, rotate, intraSwap, intraMemc, regrowth, crankShaft, - multiParticle, multiParticleBrownian, intraTargetedSwap; + multiParticle, multiParticleBrownian, intraTargetedSwap; bool multiParticleEnabled; // for both multiparticle and multiparticleBrownian + bool multiParticleLiquid, multiParticleGas; // GEMC: set boxes for MP moves #ifdef VARIABLE_VOLUME double volume; #endif @@ -209,8 +192,7 @@ struct ElectroStatic { double oneFourScale; double dielectric; double cutoffCoulomb[BOX_TOTAL]; - ElectroStatic(void) - { + ElectroStatic(void) { std::fill_n(cutoffCoulombRead, BOX_TOTAL, false); std::fill_n(cutoffCoulomb, BOX_TOTAL, 0.0); } @@ -220,19 +202,17 @@ struct Volume { bool hasVolume, cstArea, cstVolBox0; bool readCellBasis[BOX_TOTAL][3]; XYZArray axis[BOX_TOTAL]; - Volume(void) : hasVolume(false), cstArea(false), cstVolBox0(false) - { - for(uint b = 0; b < BOX_TOTAL; ++b) { + Volume(void) : hasVolume(false), cstArea(false), cstVolBox0(false) { + for (uint b = 0; b < BOX_TOTAL; ++b) { axis[b] = XYZArray(3); std::fill_n(readCellBasis[b], 3, false); } } - bool ReadCellBasis() const - { - for(uint b = 0; b < BOX_TOTAL; ++b) { - for(uint i = 0; i < 3; i++) { - if(!readCellBasis[b][i]) + bool ReadCellBasis() const { + for (uint b = 0; b < BOX_TOTAL; ++b) { + for (uint i = 0; i < 3; i++) { + if (!readCellBasis[b][i]) return false; } } @@ -240,14 +220,14 @@ struct Volume { } }; -//If particle number varies (e.g. GCMC, GEMC) load in parameters for -//configurational bias +// If particle number varies (e.g. GCMC, GEMC) load in parameters for +// configurational bias struct GrowNonbond { uint first, nth; }; -//If particle number varies (e.g. GCMC, GEMC) load in parameters for -//configurational bias +// If particle number varies (e.g. GCMC, GEMC) load in parameters for +// configurational bias struct GrowBond { uint ang, dih; }; @@ -261,7 +241,7 @@ struct CBMC { struct ChemicalPotential { bool isFugacity; std::map cp; - ChemicalPotential& operator=(ChemicalPotential const& rhs) { + ChemicalPotential &operator=(ChemicalPotential const &rhs) { isFugacity = rhs.isFugacity; cp = rhs.cp; return *this; @@ -273,26 +253,26 @@ struct ChemicalPotential { // for targeted swap struct TargetSwapParam { // defines the center of subVolume - XYZ subVolumeCenter; + XYZ subVolumeCenter; // defines the dimension of subVolume - XYZ subVolumeDim; + XYZ subVolumeDim; // defines the targeted molecule kind - std::vector selectedResKind; + std::vector selectedResKind; // defines the atom Indexes to find subVolume center - std::vector atomList; + std::vector atomList; // defines box index for subVolume uint selectedBox; // defines the subVolume index for error checking - int subVolumeIdx; + int subVolumeIdx; // defines if we do rigid body insertion/deletion or not // defaut value is true bool rigid_swap; - //defines if we have pbc in xyz axis, default is true in all axis + // defines if we have pbc in xyz axis, default is true in all axis std::vector subVolumeBPC; - // specify chemical potential for subVolume - #if ENSEMBLE == GCMC +// specify chemical potential for subVolume +#if ENSEMBLE == GCMC ChemicalPotential subVolumeChemPot; - #endif +#endif bool center_defined, dim_defined, reskind_defined; bool box_defined, rigidSwap_defined, atomList_defined; @@ -307,8 +287,7 @@ struct TargetSwapParam { subVolumeBPC.resize(3, true); } - TargetSwapParam& operator=(TargetSwapParam const& rhs) - { + TargetSwapParam &operator=(TargetSwapParam const &rhs) { subVolumeCenter = rhs.subVolumeCenter; subVolumeDim = rhs.subVolumeDim; selectedResKind = rhs.selectedResKind; @@ -316,11 +295,11 @@ struct TargetSwapParam { selectedBox = rhs.selectedBox; subVolumeIdx = rhs.subVolumeIdx; rigid_swap = rhs.rigid_swap; - subVolumeBPC = rhs.subVolumeBPC; - #if ENSEMBLE == GCMC + subVolumeBPC = rhs.subVolumeBPC; +#if ENSEMBLE == GCMC subVolumeChemPot = rhs.subVolumeChemPot; - #endif - //copy boolean parameters +#endif + // copy boolean parameters center_defined = rhs.center_defined; dim_defined = rhs.dim_defined; reskind_defined = rhs.reskind_defined; @@ -334,60 +313,67 @@ struct TargetSwapParam { // Make sure all parameters have been set void VerifyParm() { bool allSet = true; - if(!box_defined) { + if (!box_defined) { printf("Error: Box has not been defined for subVolume index %d!\n", - subVolumeIdx); + subVolumeIdx); allSet = false; } - if(!center_defined && !atomList_defined) { - printf("Error: Center or atom list (to find the center) has not been defined for subVolume index %d!\n", - subVolumeIdx); + if (!center_defined && !atomList_defined) { + printf("Error: Center or atom list (to find the center) has not been " + "defined for subVolume index %d!\n", + subVolumeIdx); allSet = false; } - if(!dim_defined) { + if (!dim_defined) { printf("Error: dimension has not been defined for subVolume index %d!\n", - subVolumeIdx); + subVolumeIdx); allSet = false; } - if(subVolumeDim.x < 0.0 || subVolumeDim.y < 0.0 || subVolumeDim.z < 0.0) { - printf("Error: SubVolume dimension (%g %g %g) cannot be negative for subVolume index %d!\n", - subVolumeDim.x, subVolumeDim.y, subVolumeDim.z, subVolumeIdx); + if (subVolumeDim.x < 0.0 || subVolumeDim.y < 0.0 || subVolumeDim.z < 0.0) { + printf("Error: SubVolume dimension (%g %g %g) cannot be negative for " + "subVolume index %d!\n", + subVolumeDim.x, subVolumeDim.y, subVolumeDim.z, subVolumeIdx); allSet = false; } - if(!reskind_defined) { - printf("Error: residue kind has not been defined for subVolume index %d!\n", - subVolumeIdx); + if (!reskind_defined) { + printf( + "Error: residue kind has not been defined for subVolume index %d!\n", + subVolumeIdx); allSet = false; } - if(!rigidSwap_defined) { - printf("Default: Rigid body swap type has been defined for subVolume index %d!\n", - subVolumeIdx); + if (!rigidSwap_defined) { + printf("Default: Rigid body swap type has been defined for subVolume " + "index %d!\n", + subVolumeIdx); rigid_swap = true; } - if(!pbc_defined) { + if (!pbc_defined) { printf("Default: XYZ PBC has been defined for subVolume index %d!\n", - subVolumeIdx); + subVolumeIdx); pbc_defined = true; } #if ENSEMBLE == GCMC // make sure the resname exist in the list of targeted reskind - if(chemPot_defined) { + if (chemPot_defined) { bool notExist = false; - std::map::const_iterator start = subVolumeChemPot.cp.begin(); - std::map::const_iterator end = subVolumeChemPot.cp.end(); - if((selectedResKind[0] != "ALL") && reskind_defined) { + std::map::const_iterator start = + subVolumeChemPot.cp.begin(); + std::map::const_iterator end = + subVolumeChemPot.cp.end(); + if ((selectedResKind[0] != "ALL") && reskind_defined) { while (start != end) { std::string resname = start->first; notExist = (std::find(selectedResKind.begin(), selectedResKind.end(), resname) == selectedResKind.end()); - if(notExist){ + if (notExist) { allSet = false; - printf("Error: residue name %s has not been defined in SubVolumeResidueKind list for subVolume index %d!\n", - resname.c_str(), subVolumeIdx); + printf("Error: residue name %s has not been defined in " + "SubVolumeResidueKind list for subVolume index %d!\n", + resname.c_str(), subVolumeIdx); } ++start; @@ -396,19 +382,17 @@ struct TargetSwapParam { } #endif - if(!allSet) + if (!allSet) exit(EXIT_FAILURE); } }; struct TargetSwapCollection { - TargetSwapCollection(void) { - enable = false; - } + TargetSwapCollection(void) { enable = false; } // Search for cavIdx in the targetSwap. If it exists, // returns true + the index to targetSwap vector bool SearchExisting(const int &subVIdx, int &idx) { - for (int i = 0; i < (int) targetedSwap.size(); i++) { + for (int i = 0; i < (int)targetedSwap.size(); i++) { if (targetedSwap[i].subVolumeIdx == subVIdx) { idx = i; return true; @@ -430,9 +414,10 @@ struct TargetSwapCollection { targetedSwap.push_back(tempPar); } else { // If subVolume index exist and subvolume box is defined - if(targetedSwap[idx].box_defined) { - printf("Error: The subVolume index %d has already been defined for Box %d!\n", - subVIdx, targetedSwap[idx].selectedBox); + if (targetedSwap[idx].box_defined) { + printf("Error: The subVolume index %d has already been defined for " + "Box %d!\n", + subVIdx, targetedSwap[idx].selectedBox); printf(" Please use different subVolume index.\n"); exit(EXIT_FAILURE); } else { @@ -441,12 +426,15 @@ struct TargetSwapCollection { } } } else { - printf("Error: Subvolume index %d cannot be set for box %d!\n", subVIdx, box); - #if ENSEMBLE == GCMC - printf(" Maximum box index for this simulation is %d!\n", BOXES_WITH_U_NB - 1); - #else - printf(" Maximum box index for this simulation is %d!\n", BOXES_WITH_U_NB - 1); - #endif + printf("Error: Subvolume index %d cannot be set for box %d!\n", subVIdx, + box); +#if ENSEMBLE == GCMC + printf(" Maximum box index for this simulation is %d!\n", + BOXES_WITH_U_NB - 1); +#else + printf(" Maximum box index for this simulation is %d!\n", + BOXES_WITH_U_NB - 1); +#endif exit(EXIT_FAILURE); } } @@ -463,9 +451,11 @@ struct TargetSwapCollection { targetedSwap.push_back(tempPar); } else { // If subVolume index exist and subvolume dimension is defined - if(targetedSwap[idx].dim_defined) { - printf("Error: The subVolume dimension (%g, %g, %g) has already been defined for subVolume index %d!\n", - targetedSwap[idx].subVolumeDim.x, targetedSwap[idx].subVolumeDim.y, + if (targetedSwap[idx].dim_defined) { + printf("Error: The subVolume dimension (%g, %g, %g) has already been " + "defined for subVolume index %d!\n", + targetedSwap[idx].subVolumeDim.x, + targetedSwap[idx].subVolumeDim.y, targetedSwap[idx].subVolumeDim.z, subVIdx); printf(" Please use different subVolume index.\n"); exit(EXIT_FAILURE); @@ -488,16 +478,20 @@ struct TargetSwapCollection { targetedSwap.push_back(tempPar); } else { // If subVolume index exist and and subvolume center is defined - if(targetedSwap[idx].center_defined) { - printf("Error: The subVolume center (%g, %g, %g) has already been defined for subVolume index %d!\n", - targetedSwap[idx].subVolumeCenter.x, targetedSwap[idx].subVolumeCenter.y, + if (targetedSwap[idx].center_defined) { + printf("Error: The subVolume center (%g, %g, %g) has already been " + "defined for subVolume index %d!\n", + targetedSwap[idx].subVolumeCenter.x, + targetedSwap[idx].subVolumeCenter.y, targetedSwap[idx].subVolumeCenter.z, subVIdx); printf(" Please use different subVolume index.\n"); exit(EXIT_FAILURE); - } else if (targetedSwap[idx].atomList_defined){ - printf("Error: Atom list has already been defined to find center in subVolume index %d!\n", - subVIdx); - printf(" One of the SubVolumeCenter or SubVolumeCenterList must be defined.\n"); + } else if (targetedSwap[idx].atomList_defined) { + printf("Error: Atom list has already been defined to find center in " + "subVolume index %d!\n", + subVIdx); + printf(" One of the SubVolumeCenter or SubVolumeCenterList must " + "be defined.\n"); exit(EXIT_FAILURE); } else { targetedSwap[idx].subVolumeCenter = center; @@ -507,7 +501,8 @@ struct TargetSwapCollection { } // add center subVolume to subVIdx - void AddsubVolumeAtomList(const int &subVIdx, std::vector &atoms) { + void AddsubVolumeAtomList(const int &subVIdx, + std::vector &atoms) { int idx = 0; std::vector alist = ParsAtomList(subVIdx, atoms); if (!SearchExisting(subVIdx, idx)) { @@ -519,16 +514,20 @@ struct TargetSwapCollection { targetedSwap.push_back(tempPar); } else { // If subVolume index exist and and subvolume center is defined - if(targetedSwap[idx].atomList_defined) { - printf("Error: The atom list has already been defined to find center for subVolume index %d!\n", - subVIdx); + if (targetedSwap[idx].atomList_defined) { + printf("Error: The atom list has already been defined to find center " + "for subVolume index %d!\n", + subVIdx); printf(" Please use different subVolume index.\n"); exit(EXIT_FAILURE); - } else if (targetedSwap[idx].center_defined){ - printf("Error: Subvolume center (%g, %g, %g) has been defined for in subVolume index %d!\n", - targetedSwap[idx].subVolumeCenter.x, targetedSwap[idx].subVolumeCenter.y, - targetedSwap[idx].subVolumeCenter.z,subVIdx); - printf(" One of the SubVolumeCenter or SubVolumeCenterList must be defined.\n"); + } else if (targetedSwap[idx].center_defined) { + printf("Error: Subvolume center (%g, %g, %g) has been defined for in " + "subVolume index %d!\n", + targetedSwap[idx].subVolumeCenter.x, + targetedSwap[idx].subVolumeCenter.y, + targetedSwap[idx].subVolumeCenter.z, subVIdx); + printf(" One of the SubVolumeCenter or SubVolumeCenterList must " + "be defined.\n"); exit(EXIT_FAILURE); } else { targetedSwap[idx].atomList = alist; @@ -537,43 +536,44 @@ struct TargetSwapCollection { } } - int stringtoui(const std::string& s) - { + int stringtoui(const std::string &s) { int i = std::stoi(s); std::string newstr = std::to_string(i); - if(i < 0) { + if (i < 0) { printf("Error: Expected to receive unsigned integer, but received %s!\n", - s.c_str()); + s.c_str()); exit(EXIT_FAILURE); - } + } if (s != newstr) { - printf("Warning: Converting %s to %s in parsing integer!\n", - s.c_str(), newstr.c_str()); + printf("Warning: Converting %s to %s in parsing integer!\n", s.c_str(), + newstr.c_str()); } - + return i; } // Parse the list of atoms. If user uses a range of atom (e.g. 5-10) // This function would handle it properly - std::vector ParsAtomList(const int &subVIdx, std::vector &atoms) - { + std::vector ParsAtomList(const int &subVIdx, + std::vector &atoms) { const char dash = '-'; size_t pos = 0; int start = 0, end = 0; std::vector list; - for(int i = 0; i < (int) atoms.size(); ++i) { - if(atoms[i] == "-") { - printf("Error: In subVolume Index %d, if you are trying to use a range of atom indices, use '-' without any space!\n", subVIdx); + for (int i = 0; i < (int)atoms.size(); ++i) { + if (atoms[i] == "-") { + printf("Error: In subVolume Index %d, if you are trying to use a range " + "of atom indices, use '-' without any space!\n", + subVIdx); exit(EXIT_FAILURE); } // check if string has dash in it pos = atoms[i].find(dash); if (pos != std::string::npos && pos != 0) { start = stringtoui(atoms[i].substr(0, pos)); - //dash has length of 1 - end = stringtoui(atoms[i].substr(pos+1, atoms[i].length())); + // dash has length of 1 + end = stringtoui(atoms[i].substr(pos + 1, atoms[i].length())); while (start <= end) { list.push_back(start); ++start; @@ -603,9 +603,10 @@ struct TargetSwapCollection { } } else { // If subVolume index exist and and reskind is defined - if(targetedSwap[idx].reskind_defined) { - printf("Error: The targeted residue kind has already been defined for subVolume index %d!\n", - subVIdx); + if (targetedSwap[idx].reskind_defined) { + printf("Error: The targeted residue kind has already been defined for " + "subVolume index %d!\n", + subVIdx); printf(" Please use different subVolume index.\n"); exit(EXIT_FAILURE); } else { @@ -617,30 +618,37 @@ struct TargetSwapCollection { } } } - //Check if user defined multiple reskind + // Check if user defined multiple reskind void CheckSelectedKind(const int &subVIdx, std::vector &kind) { std::vector newKind = kind; std::vector::iterator ip; std::sort(newKind.begin(), newKind.end()); ip = std::unique(newKind.begin(), newKind.end()); - //Find Uniquie reskind + // Find Uniquie reskind newKind.resize(std::distance(newKind.begin(), ip)); - if(newKind.size() != kind.size()) { - printf("Warning: Duplicated residue kind was defined for subVolume index %d!\n", - subVIdx); - printf("Warning: Proceed with unique residue kind for subVolume index %d!\n", - subVIdx); + if (newKind.size() != kind.size()) { + printf("Warning: Duplicated residue kind was defined for subVolume index " + "%d!\n", + subVIdx); + printf( + "Warning: Proceed with unique residue kind for subVolume index %d!\n", + subVIdx); } - bool selectedAll = (std::find(newKind.begin(), newKind.end(), "ALL") != newKind.end()); - selectedAll |= (std::find(newKind.begin(), newKind.end(), "all") != newKind.end()); - selectedAll |= (std::find(newKind.begin(), newKind.end(), "All") != newKind.end()); - if(selectedAll) { - if(newKind.size() > 1) { - printf("Warning: %lu additional residue kinds were defined for subVolume index %d, while using all residues!\n", - newKind.size() - 1, subVIdx); - printf("Warning: Proceed with all residue kinds for subVolume index %d!\n", - subVIdx); + bool selectedAll = + (std::find(newKind.begin(), newKind.end(), "ALL") != newKind.end()); + selectedAll |= + (std::find(newKind.begin(), newKind.end(), "all") != newKind.end()); + selectedAll |= + (std::find(newKind.begin(), newKind.end(), "All") != newKind.end()); + if (selectedAll) { + if (newKind.size() > 1) { + printf("Warning: %zu additional residue kinds were defined for " + "subVolume index %d, while using all residues!\n", + newKind.size() - 1, subVIdx); + printf( + "Warning: Proceed with all residue kinds for subVolume index %d!\n", + subVIdx); } newKind.clear(); newKind.push_back("ALL"); @@ -661,9 +669,10 @@ struct TargetSwapCollection { targetedSwap.push_back(tempPar); } else { // If subVolume index exist and subvolume box is defined - if(targetedSwap[idx].rigidSwap_defined) { - printf("Error: The swap type has already been defined for subVolume index %d!\n", - subVIdx); + if (targetedSwap[idx].rigidSwap_defined) { + printf("Error: The swap type has already been defined for subVolume " + "index %d!\n", + subVIdx); printf(" Please use different subVolume index.\n"); exit(EXIT_FAILURE); } else { @@ -678,17 +687,18 @@ struct TargetSwapCollection { int idx = 0; std::vector pbcMode(3, false); char upper; - for(uint k = 0; k < pbc.length(); k++) { + for (uint k = 0; k < pbc.length(); k++) { upper = toupper(pbc[k]); - if(upper == 'X') { + if (upper == 'X') { pbcMode[0] = true; - } else if (upper == 'Y'){ + } else if (upper == 'Y') { pbcMode[1] = true; - } else if (upper == 'Z'){ + } else if (upper == 'Z') { pbcMode[2] = true; } else { - printf("Error: Unknown option '%c' in '%s' for PBC type in subVolume index %d!\n", - pbc[k], pbc.c_str(), subVIdx); + printf("Error: Unknown option '%c' in '%s' for PBC type in subVolume " + "index %d!\n", + pbc[k], pbc.c_str(), subVIdx); exit(EXIT_FAILURE); } } @@ -702,9 +712,10 @@ struct TargetSwapCollection { targetedSwap.push_back(tempPar); } else { // If subVolume index exist and subvolume box is defined - if(targetedSwap[idx].pbc_defined) { - printf("Error: The PBC mode has already been defined for subVolume index %d!\n", - subVIdx); + if (targetedSwap[idx].pbc_defined) { + printf("Error: The PBC mode has already been defined for subVolume " + "index %d!\n", + subVIdx); printf(" Please use different subVolume index.\n"); exit(EXIT_FAILURE); } else { @@ -713,13 +724,14 @@ struct TargetSwapCollection { } } } - + #if ENSEMBLE == GCMC // set chemical potential for subvolume void AddsubVolumeChemPot(const int &subVIdx, const std::string &resName, - const double &cpValue, const bool &isFugacity) { + const double &cpValue, const bool &isFugacity) { int idx = 0; - double value = cpValue * (isFugacity ? unit::BAR_TO_K_MOLECULE_PER_A3 : 1.0); + double value = + cpValue * (isFugacity ? unit::BAR_TO_K_MOLECULE_PER_A3 : 1.0); if (!SearchExisting(subVIdx, idx)) { // If the subVolume index did not exist, add one TargetSwapParam tempPar; @@ -737,23 +749,23 @@ struct TargetSwapCollection { } #endif - public: - std::vector targetedSwap; - bool enable; +public: + std::vector targetedSwap; + bool enable; }; struct MEMCVal { bool enable, readVol, readRatio, readSmallBB, readLargeBB; bool readSK, readLK; - bool MEMC1, MEMC2, MEMC3; + bool MEMC1, MEMC2, MEMC3, MEMC2Liq, MEMC3Liq; XYZ subVol; std::vector smallKind, largeKind; std::vector exchangeRatio; std::vector smallBBAtom1, smallBBAtom2; std::vector largeBBAtom1, largeBBAtom2; - MEMCVal(void) - { + MEMCVal(void) { MEMC1 = MEMC2 = MEMC3 = false; + MEMC2Liq = MEMC3Liq = false; readVol = readRatio = readSmallBB = false; readLargeBB = readSK = readLK = false; } @@ -766,15 +778,14 @@ struct NEMTMCVal { bool MPEnable, MPBEnable; bool readRelaxSteps, readMPEnable, readMPBEnable; bool readLambdaLimit, readConformationProb; - //scaling parameter + // scaling parameter uint scalePower; double scaleAlpha, scaleSigma; bool scaleCoulomb; bool enable, readLambdaCoulomb, readLambdaVDW; bool scalePowerRead, scaleAlphaRead, scaleSigmaRead, scaleCoulombRead; std::vector lambdaCoulomb, lambdaVDW; - NEMTMCVal(void) - { + NEMTMCVal(void) { readLambdaCoulomb = readRelaxSteps = false; readMPEnable = MPEnable = readLambdaVDW = enable = false; scalePowerRead = scaleAlphaRead = scaleSigmaRead = scaleCoulombRead = false; @@ -786,15 +797,14 @@ struct FreeEnergy { bool enable, readLambdaCoulomb, readLambdaVDW, freqRead; bool molTypeRead, molIndexRead, iStateRead; uint frequency, molIndex, iState; - //scaling parameter + // scaling parameter uint scalePower; double scaleAlpha, scaleSigma; bool scaleCoulomb; bool scalePowerRead, scaleAlphaRead, scaleSigmaRead, scaleCoulombRead; std::string molType; std::vector lambdaCoulomb, lambdaVDW; - FreeEnergy(void) - { + FreeEnergy(void) { readLambdaCoulomb = readLambdaVDW = enable = freqRead = false; molTypeRead = molIndexRead = iStateRead = false; scalePowerRead = scaleAlphaRead = scaleSigmaRead = scaleCoulombRead = false; @@ -808,7 +818,7 @@ struct SystemVals { Exclude exclude; Step step; MovePercents moves; - Volume volume; //May go unused + Volume volume; // May go unused CBMC cbmcTrials; MEMCVal memcVal, intraMemcVal; NEMTMCVal neMTMCVal; @@ -828,10 +838,7 @@ struct SystemVals { struct EventSettings { /* : ReadableStepDependentBase*/ bool enable; ulong frequency; - bool operator()(void) - { - return enable; - } + bool operator()(void) { return enable; } }; struct UniqueStr { /* : ReadableBase*/ @@ -843,7 +850,7 @@ struct HistFiles { /* : ReadableBase*/ uint stepsPerHistSample; }; -//Files for output. +// Files for output. struct OutFiles { /* For split pdb, psf, and dcd files , BOX 0 and BOX 1 */ FileNames pdb, splitPSF, dcd; @@ -857,7 +864,7 @@ struct Settings { UniqueStr uniqueStr; }; -//Enables for each variable that can be tracked +// Enables for each variable that can be tracked struct OutputEnables { bool block, fluct; }; @@ -889,25 +896,26 @@ struct Output { EventSettings console, checkpoint; }; -} +} // namespace config_setup -class ConfigSetup -{ +class ConfigSetup { public: config_setup::Input in; config_setup::Output out; config_setup::SystemVals sys; bool exptMode; ConfigSetup(void); - void Init(const char *fileName, MultiSim const*const& multisim); + void Init(const char *fileName, MultiSim const *const &multisim); + private: void fillDefaults(void); - int stringtoi(const std::string& s); - double stringtod(const std::string& s); + int stringtoi(const std::string &s); + double stringtod(const std::string &s); bool checkBool(std::string str); + bool isBool(std::string str); bool CheckString(std::string str1, std::string str2); void verifyInputs(void); InputFileReader reader; }; -#endif +#endif /*CONFIG_SETUP_H*/ diff --git a/src/ConsoleOutput.cpp b/src/ConsoleOutput.cpp index df5a11240..6cc435349 100644 --- a/src/ConsoleOutput.cpp +++ b/src/ConsoleOutput.cpp @@ -1,106 +1,114 @@ -/******************************************************************************* -GPU OPTIMIZED MONTE CARLO (GOMC) 2.70 -Copyright (C) 2018 GOMC Group -A copy of the GNU General Public License can be found in the COPYRIGHT.txt -along with this program, also can be found at . -********************************************************************************/ -#include "ConsoleOutput.h" //For spec; -#include "EnsemblePreprocessor.h" //For BOX_TOTAL, ensemble -#include "MoveConst.h" //For move index constants, name constants. -#include "FFConst.h" //For density conv. -#include "System.h" //for init -#include "StaticVals.h" //for init -#include "MoleculeKind.h" //For kind names -#include "PDBConst.h" //For resname len. +/****************************************************************************** +GPU OPTIMIZED MONTE CARLO (GOMC) Copyright (C) GOMC Group +A copy of the MIT License can be found in License.txt with this program or at +. +******************************************************************************/ +#include "ConsoleOutput.h" //For spec; + +#include // std::setprecision +#include // std::cout, std::fixed + +#include "EnsemblePreprocessor.h" //For BOX_TOTAL, ensemble +#include "FFConst.h" //For density conv. +#include "MoleculeKind.h" //For kind names +#include "MoveConst.h" //For move index constants, name constants. #include "OutputVars.h" +#include "PDBConst.h" //For resname len. +#include "StaticVals.h" //for init +#include "System.h" //for init -#include // std::cout, std::fixed -#include // std::setprecision - -void ConsoleOutput::DoOutput(const ulong step) -{ +void ConsoleOutput::DoOutput(const ulong step) { GOMC_EVENT_START(1, GomcProfileEvent::CONSOLE_OUTPUT); - if (step == 0) { - std::cout << std::endl << "################################################################################" << std::endl; - std::cout << "########################## INITIAL SIMULATION ENERGY ###########################" << std::endl << std::endl; + if (WriteConsoleHeaders) { + std::cout << std::endl + << "#############################################################" + "###################" + << std::endl; + std::cout << "########################## INITIAL SIMULATION ENERGY " + "###########################" + << std::endl + << std::endl; PrintEnergyTitle(); std::cout << std::endl; for (uint b = 0; b < BOX_TOTAL; b++) { - PrintEnergy(b, var->energyRef[b], -1); - std::cout << std::endl; + PrintEnergy(b, var->energyRef[b], step - 1); + std::cout << std::endl; } - if(enableStat) { + if (enableStat) { PrintStatisticTitle(); std::cout << std::endl; for (uint b = 0; b < BOX_TOTAL; b++) { - PrintStatistic(b, -1); + PrintStatistic(b, step - 1); std::cout << std::endl; } } - std::cout << "################################################################################" << std::endl; + std::cout << "#############################################################" + "###################" + << std::endl; - std::cout << "############################# STARTING SIMULATION ##############################" << std::endl << std::endl; + std::cout << "############################# STARTING SIMULATION " + "##############################" + << std::endl + << std::endl; - if(!forceOutput) { + if (!forceOutput) { PrintMoveTitle(); std::cout << std::endl; } - if(enableEnergy) { + if (enableEnergy) { PrintEnergyTitle(); std::cout << std::endl; } - if(enableStat) { + if (enableStat) { PrintStatisticTitle(); std::cout << std::endl; } + WriteConsoleHeaders = false; } else { - for(uint b = 0; b < BOX_TOTAL; b++) { - if(!forceOutput) { + for (uint b = 0; b < BOX_TOTAL; b++) { + if (!forceOutput) { PrintMove(b, step); std::cout << std::endl; } - if(enableEnergy) { + if (enableEnergy) { PrintEnergy(b, var->energyRef[b], step); std::cout << std::endl; } - if(enableStat) { + if (enableStat) { PrintStatistic(b, step); std::cout << std::endl; } - if(enablePressure) { + if (enablePressure) { PrintPressureTensor(b, step); std::cout << std::endl; } - } - } GOMC_EVENT_STOP(1, GomcProfileEvent::CONSOLE_OUTPUT); } -void ConsoleOutput::DoOutputRestart(const ulong step){} +void ConsoleOutput::DoOutputRestart(const ulong step) {} -void ConsoleOutput::PrintMove(const uint box, const ulong step) const -{ +void ConsoleOutput::PrintMove(const uint box, const ulong step) const { uint sub; std::string title = "MOVE_"; title += (box ? "1:" : "0:"); printElementStep(title, step + 1, elementWidth); #if ENSEMBLE == GCMC - if(box == mv::BOX0) { + if (box == mv::BOX0) { #endif - if(var->Performed(mv::DISPLACE)) { + if (var->Performed(mv::DISPLACE)) { sub = mv::DISPLACE; printElement(var->GetTries(box, sub), elementWidth); printElement(var->GetAccepted(box, sub), elementWidth); @@ -108,7 +116,7 @@ void ConsoleOutput::PrintMove(const uint box, const ulong step) const printElement(var->GetScale(box, sub), elementWidth); } - if(var->Performed(mv::ROTATE)) { + if (var->Performed(mv::ROTATE)) { sub = mv::ROTATE; printElement(var->GetTries(box, sub), elementWidth); printElement(var->GetAccepted(box, sub), elementWidth); @@ -116,49 +124,49 @@ void ConsoleOutput::PrintMove(const uint box, const ulong step) const printElement(var->GetScale(box, sub), elementWidth); } - if(var->Performed(mv::MULTIPARTICLE)) { + if (var->Performed(mv::MULTIPARTICLE)) { sub = mv::MULTIPARTICLE; printElement(var->GetTries(box, sub), elementWidth); printElement(var->GetAccepted(box, sub), elementWidth); printElement(var->GetAcceptPercent(box, sub), elementWidth); } - if(var->Performed(mv::MULTIPARTICLE_BM)) { + if (var->Performed(mv::MULTIPARTICLE_BM)) { sub = mv::MULTIPARTICLE_BM; printElement(var->GetTries(box, sub), elementWidth); printElement(var->GetAccepted(box, sub), elementWidth); printElement(var->GetAcceptPercent(box, sub), elementWidth); } - if(var->Performed(mv::INTRA_SWAP)) { + if (var->Performed(mv::INTRA_SWAP)) { sub = mv::INTRA_SWAP; printElement(var->GetTries(box, sub), elementWidth); printElement(var->GetAccepted(box, sub), elementWidth); printElement(var->GetAcceptPercent(box, sub), elementWidth); } - if(var->Performed(mv::REGROWTH)) { + if (var->Performed(mv::REGROWTH)) { sub = mv::REGROWTH; printElement(var->GetTries(box, sub), elementWidth); printElement(var->GetAccepted(box, sub), elementWidth); printElement(var->GetAcceptPercent(box, sub), elementWidth); } - if(var->Performed(mv::INTRA_MEMC)) { + if (var->Performed(mv::INTRA_MEMC)) { sub = mv::INTRA_MEMC; printElement(var->GetTries(box, sub), elementWidth); printElement(var->GetAccepted(box, sub), elementWidth); printElement(var->GetAcceptPercent(box, sub), elementWidth); } - if(var->Performed(mv::CRANKSHAFT)) { + if (var->Performed(mv::CRANKSHAFT)) { sub = mv::CRANKSHAFT; printElement(var->GetTries(box, sub), elementWidth); printElement(var->GetAccepted(box, sub), elementWidth); printElement(var->GetAcceptPercent(box, sub), elementWidth); } - if(var->Performed(mv::INTRA_TARGETED_SWAP)) { + if (var->Performed(mv::INTRA_TARGETED_SWAP)) { sub = mv::INTRA_TARGETED_SWAP; printElement(var->GetTries(box, sub), elementWidth); printElement(var->GetAccepted(box, sub), elementWidth); @@ -170,28 +178,28 @@ void ConsoleOutput::PrintMove(const uint box, const ulong step) const #endif #if ENSEMBLE == GEMC || ENSEMBLE == GCMC - if(var->Performed(mv::MOL_TRANSFER)) { + if (var->Performed(mv::MOL_TRANSFER)) { sub = mv::MOL_TRANSFER; printElement(var->GetTries(box, sub), elementWidth); printElement(var->GetAccepted(box, sub), elementWidth); printElement(var->GetAcceptPercent(box, sub), elementWidth); } - if(var->Performed(mv::MEMC)) { + if (var->Performed(mv::MEMC)) { sub = mv::MEMC; printElement(var->GetTries(box, sub), elementWidth); printElement(var->GetAccepted(box, sub), elementWidth); printElement(var->GetAcceptPercent(box, sub), elementWidth); } - if(var->Performed(mv::NE_MTMC)) { + if (var->Performed(mv::NE_MTMC)) { sub = mv::NE_MTMC; printElement(var->GetTries(box, sub), elementWidth); printElement(var->GetAccepted(box, sub), elementWidth); printElement(var->GetAcceptPercent(box, sub), elementWidth); } - if(var->Performed(mv::TARGETED_SWAP)) { + if (var->Performed(mv::TARGETED_SWAP)) { sub = mv::TARGETED_SWAP; printElement(var->GetTries(box, sub), elementWidth); printElement(var->GetAccepted(box, sub), elementWidth); @@ -200,7 +208,7 @@ void ConsoleOutput::PrintMove(const uint box, const ulong step) const #endif #if ENSEMBLE == GEMC || ENSEMBLE == NPT - if(var->Performed(mv::VOL_TRANSFER)) { + if (var->Performed(mv::VOL_TRANSFER)) { sub = mv::VOL_TRANSFER; printElement(var->GetTries(box, sub), elementWidth); printElement(var->GetAccepted(box, sub), elementWidth); @@ -212,8 +220,7 @@ void ConsoleOutput::PrintMove(const uint box, const ulong step) const std::cout << std::endl; } -void ConsoleOutput::PrintStatistic(const uint box, const ulong step) const -{ +void ConsoleOutput::PrintStatistic(const uint box, const ulong step) const { uint offset = box * var->numKinds; std::string title = "STAT_"; @@ -224,38 +231,42 @@ void ConsoleOutput::PrintStatistic(const uint box, const ulong step) const title += numStr + ":"; printElementStep(title, step + 1, elementWidth); - if(enableVolume) + if (enableVolume) printElement(var->volumeRef[box], elementWidth); - if(enablePressure) { + if (enablePressure) { printElement(var->pressure[box], elementWidth); - printElement((var->pressure[box]) * (var->volumeRef[box]) / (var->numByBox[box]) / (var->T_in_K) / (UNIT_CONST_H::unit::K_MOLECULE_PER_A3_TO_BAR), elementWidth); + printElement(var->compressibility[box], elementWidth); + printElement(var->enthalpy[box], elementWidth); +#if ENSEMBLE == GEMC + printElement(var->heatOfVap, elementWidth); +#endif } - if(enableMol) { + if (enableMol) { printElement(var->numByBox[box], elementWidth); - for(uint k = 0; k < var->numKinds; k++) { + for (uint k = 0; k < var->numKinds; k++) { uint kb = k + offset; - if(var->numKinds > 1) + if (var->numKinds > 1) printElement(var->molFractionByKindBox[kb], elementWidth, 8); } - for(uint k = 0; k < var->numKinds; k++) { + for (uint k = 0; k < var->numKinds; k++) { uint kb = k + offset; - if(var->numKinds > 1) + if (var->numKinds > 1) printElement(var->densityByKindBox[kb], elementWidth, 8); } } - if(enableDens) + if (enableDens) printElement(var->densityTot[box], elementWidth); - if(enableSurfTension) + if (enableSurfTension) printElement(var->surfaceTens[box], elementWidth); std::cout << std::endl; } -void ConsoleOutput::PrintPressureTensor(const uint box, const ulong step) const -{ +void ConsoleOutput::PrintPressureTensor(const uint box, + const ulong step) const { std::string title = "PRES_"; sstrm::Converter toStr; std::string numStr = ""; @@ -264,8 +275,9 @@ void ConsoleOutput::PrintPressureTensor(const uint box, const ulong step) const title += numStr + ":"; printElementStep(title, step + 1, elementWidth); - for(uint i = 0; i < 3; i++) { - //If you calculate the pressure tensor for W12, W13, W23 we print all 9 values of tensor + for (uint i = 0; i < 3; i++) { + // If you calculate the pressure tensor for W12, W13, W23 we print all 9 + // values of tensor /* for(uint j = 0; j < 3; j++) { @@ -278,9 +290,8 @@ void ConsoleOutput::PrintPressureTensor(const uint box, const ulong step) const std::cout << std::endl; } -void ConsoleOutput::PrintEnergy(const uint box, Energy const& en, - const ulong step) const -{ +void ConsoleOutput::PrintEnergy(const uint box, Energy const &en, + const ulong step) const { std::string title = "ENER_"; sstrm::Converter toStr; std::string numStr = ""; @@ -293,21 +304,20 @@ void ConsoleOutput::PrintEnergy(const uint box, Energy const& en, printElement(en.intraBond, elementWidth); printElement(en.intraNonbond, elementWidth); printElement(en.inter, elementWidth); - printElement(en.tc, elementWidth); + printElement(en.tailCorrection, elementWidth); printElement(en.totalElect, elementWidth); printElement(en.real, elementWidth); printElement(en.recip, elementWidth); printElement(en.self, elementWidth); printElement(en.correction, elementWidth); - if (enablePressure) - printElement((en.total / var->numByBox[box] + var->pressure[box] * var->volumeRef[box] / var->numByBox[box]) * UNIT_CONST_H::unit::K_TO_KJ_PER_MOL, elementWidth); std::cout << std::endl; } -void ConsoleOutput::PrintEnergyTitle() -{ +void ConsoleOutput::PrintEnergyTitle() { std::string title = "ETITLE:"; - title += " STEP"; + size_t loc = title.length(); + title += "STEP"; + title.insert(loc, elementWidth - title.length(), ' '); printElement(title, elementWidth); printElement("TOTAL", elementWidth); @@ -320,135 +330,138 @@ void ConsoleOutput::PrintEnergyTitle() printElement("RECIP", elementWidth); printElement("SELF", elementWidth); printElement("CORR", elementWidth); - if (enablePressure) - printElement("ENTHALPY", elementWidth); std::cout << std::endl; } -void ConsoleOutput::PrintStatisticTitle() -{ - //uint offset = box * var->numKinds; - if(enableStat) { +void ConsoleOutput::PrintStatisticTitle() { + // uint offset = box * var->numKinds; + if (enableStat) { std::string title = "STITLE:"; - title += " STEP"; + size_t loc = title.length(); + title += "STEP"; + title.insert(loc, elementWidth - title.length(), ' '); printElement(title, elementWidth); } - if(enableVolume) + if (enableVolume) printElement("VOLUME", elementWidth); - if(enablePressure) { + if (enablePressure) { printElement("PRESSURE", elementWidth); printElement("COMPRESSIBILITY", elementWidth); + printElement("ENTHALPY", elementWidth); +#if ENSEMBLE == GEMC + printElement("HEAT_VAP", elementWidth); +#endif } - - if(enableMol) { + + if (enableMol) { printElement("TOTALMOL", elementWidth); - for(uint k = 0; k < var->numKinds; k++) { - if(var->numKinds > 1) { + for (uint k = 0; k < var->numKinds; k++) { + if (var->numKinds > 1) { std::string molName = "MOLFRAC_" + var->molKindNames[k]; printElement(molName, elementWidth); } } - for(uint k = 0; k < var->numKinds; k++) { - if(var->numKinds > 1) { + for (uint k = 0; k < var->numKinds; k++) { + if (var->numKinds > 1) { std::string molName = "MOLDENS_" + var->molKindNames[k]; printElement(molName, elementWidth); } } } - if(enableDens) + if (enableDens) printElement("TOT_DENSITY", elementWidth); - if(enableSurfTension) + if (enableSurfTension) printElement("SURF_TENSION", elementWidth); std::cout << std::endl; } - -void ConsoleOutput::PrintMoveTitle() -{ +void ConsoleOutput::PrintMoveTitle() { std::string title = "MTITLE:"; - title += " STEP"; + size_t loc = title.length(); + title += "STEP"; + title.insert(loc, elementWidth - title.length(), ' '); printElement(title, elementWidth); - if(var->Performed(mv::DISPLACE)) { + if (var->Performed(mv::DISPLACE)) { printElement("DISTRY", elementWidth); printElement("DISACCEPT", elementWidth); printElement("DISACCEPT%", elementWidth); printElement("DISMAX", elementWidth); } - if(var->Performed(mv::ROTATE)) { + if (var->Performed(mv::ROTATE)) { printElement("ROTATE", elementWidth); printElement("ROTACCEPT", elementWidth); printElement("ROTACCEPT%", elementWidth); printElement("ROTMAX", elementWidth); } - if(var->Performed(mv::MULTIPARTICLE)) { + if (var->Performed(mv::MULTIPARTICLE)) { printElement("MULTIPARTICLE", elementWidth); printElement("MPACCEPT", elementWidth); printElement("MPACCEPT%", elementWidth); } - if(var->Performed(mv::MULTIPARTICLE_BM)) { + if (var->Performed(mv::MULTIPARTICLE_BM)) { printElement("MULTIPARTICLEBM", elementWidth); printElement("MPBMACCEPT", elementWidth); printElement("MPBMACCEPT%", elementWidth); } - if(var->Performed(mv::INTRA_SWAP)) { + if (var->Performed(mv::INTRA_SWAP)) { printElement("INTRASWAP", elementWidth); printElement("INTACCEPT", elementWidth); printElement("INTACCEPT%", elementWidth); } - if(var->Performed(mv::REGROWTH)) { + if (var->Performed(mv::REGROWTH)) { printElement("REGROWTH", elementWidth); printElement("REGROWACCEPT", elementWidth); printElement("REGROWACCEPT%", elementWidth); } - if(var->Performed(mv::INTRA_MEMC)) { + if (var->Performed(mv::INTRA_MEMC)) { printElement("INTRAMOLEXCHANGE", elementWidth); printElement("INTMOLEXCACCEPT", elementWidth); printElement("INTMOLEXACCEPT%", elementWidth); } - if(var->Performed(mv::CRANKSHAFT)) { + if (var->Performed(mv::CRANKSHAFT)) { printElement("CRANKSHAFT", elementWidth); printElement("CRKSHAFTACCEPT", elementWidth); printElement("CRKSHAFTACCEPT%", elementWidth); } - if(var->Performed(mv::INTRA_TARGETED_SWAP)) { + if (var->Performed(mv::INTRA_TARGETED_SWAP)) { printElement("INTRATARGET", elementWidth); printElement("INTARGACCEPT", elementWidth); printElement("INTARGACCEPT%", elementWidth); } #if ENSEMBLE == GEMC || ENSEMBLE == GCMC - if(var->Performed(mv::MOL_TRANSFER)) { + if (var->Performed(mv::MOL_TRANSFER)) { printElement("TRANSFER", elementWidth); printElement("TRANACCEPT", elementWidth); printElement("TRANACCEPT%", elementWidth); } - if(var->Performed(mv::MEMC)) { + if (var->Performed(mv::MEMC)) { printElement("MOLEXCHANGE", elementWidth); printElement("MOLEXACCEPT", elementWidth); printElement("MOLEXACCEPT%", elementWidth); } - if(var->Performed(mv::NE_MTMC)) { + if (var->Performed(mv::NE_MTMC)) { printElement("NEMTMCTRANSF", elementWidth); printElement("NEMTMCACCEPT", elementWidth); printElement("NEMTMCACCEPT%", elementWidth); } - if(var->Performed(mv::TARGETED_SWAP)) { + if (var->Performed(mv::TARGETED_SWAP)) { printElement("TARGETTRANSFER", elementWidth); printElement("TARGETTACCEPT", elementWidth); printElement("TARGETTACCEPT%", elementWidth); @@ -456,7 +469,7 @@ void ConsoleOutput::PrintMoveTitle() #endif #if ENSEMBLE == GEMC || ENSEMBLE == NPT - if(var->Performed(mv::VOL_TRANSFER)) { + if (var->Performed(mv::VOL_TRANSFER)) { printElement("VOLUME", elementWidth); printElement("VOLACCEPT", elementWidth); printElement("VOLACCEPT%", elementWidth); @@ -468,36 +481,32 @@ void ConsoleOutput::PrintMoveTitle() } void ConsoleOutput::printElement(const double t, const int width, - uint percision) const -{ + uint precision) const { const char separator = ' '; - if(std::abs(t) > 1e99) { - std::cout << std::right << std::scientific << std::setprecision(percision - 1) << - std::setw(width) << std::setfill(separator) << t; + if (std::abs(t) > 1e99) { + std::cout << std::right << std::scientific + << std::setprecision(precision - 1) << std::setw(width) + << std::setfill(separator) << t; } else { - std::cout << std::right << std::scientific << std::setprecision(percision) << - std::setw(width) << std::setfill(separator) << t; + std::cout << std::right << std::scientific << std::setprecision(precision) + << std::setw(width) << std::setfill(separator) << t; } - } -void ConsoleOutput::printElement(const uint t, const int width) const -{ +void ConsoleOutput::printElement(const uint t, const int width) const { const char separator = ' '; - std::cout << std::right << std::scientific << std::setw(width) << - std::setfill(separator) << t; + std::cout << std::right << std::scientific << std::setw(width) + << std::setfill(separator) << t; } -void ConsoleOutput::printElement(const std::string t, const int width) const -{ +void ConsoleOutput::printElement(const std::string t, const int width) const { const char separator = ' '; - std::cout << std::right << std::scientific << std::setw(width) << - std::setfill(separator) << t; + std::cout << std::right << std::scientific << std::setw(width) + << std::setfill(separator) << t; } template -void ConsoleOutput::printElementStep( const T t, const ulong step, - const int width) const -{ +void ConsoleOutput::printElementStep(const T t, const ulong step, + const int width) const { std::cout << t << std::right << std::setw(width - 7) << step; } diff --git a/src/ConsoleOutput.h b/src/ConsoleOutput.h index 7680a6a44..1d56c4240 100644 --- a/src/ConsoleOutput.h +++ b/src/ConsoleOutput.h @@ -1,24 +1,22 @@ -/******************************************************************************* -GPU OPTIMIZED MONTE CARLO (GOMC) 2.70 -Copyright (C) 2018 GOMC Group -A copy of the GNU General Public License can be found in the COPYRIGHT.txt -along with this program, also can be found at . -********************************************************************************/ +/****************************************************************************** +GPU OPTIMIZED MONTE CARLO (GOMC) Copyright (C) GOMC Group +A copy of the MIT License can be found in License.txt with this program or at +. +******************************************************************************/ #ifndef CONSOLE_OUTPUT_H #define CONSOLE_OUTPUT_H #include "BasicTypes.h" //For uint -#include "OutputAbstracts.h" -#include "Molecules.h" #include "MoleculeKind.h" -#include "StaticVals.h" -#include "PDBSetup.h" +#include "Molecules.h" #include "MoveConst.h" +#include "OutputAbstracts.h" #include "OutputVars.h" +#include "PDBSetup.h" +#include "StaticVals.h" class System; -namespace config_setup -{ +namespace config_setup { struct Output; } class SystemPotential; @@ -29,17 +27,13 @@ class MoleculeLookup; struct ConsoleOutput : OutputableBase { public: - ConsoleOutput(OutputVars & v) - { - this->var = &v; - } + ConsoleOutput(OutputVars &v) { this->var = &v; } - //Console Output does not need to sample, so does nothing. + // Console Output does not need to sample, so does nothing. virtual void Sample(const ulong step) {} - virtual void Init(pdb_setup::Atoms const& atoms, - config_setup::Output const& output) - { + virtual void Init(pdb_setup::Atoms const &atoms, + config_setup::Output const &output) { enableOut = output.console.enable; stepsPerOut = output.console.frequency; enableEnergy = output.statistics.vars.energy.fluct; @@ -62,28 +56,31 @@ struct ConsoleOutput : OutputableBase { enableSurfTension) { enableStat = true; } + WriteConsoleHeaders = true; DoOutput(0); } virtual void DoOutput(const ulong step); virtual void DoOutputRestart(const ulong step); + private: - const static int elementWidth = 16; + const static int elementWidth = 21; bool enableEnergy, enablePressure, enableDens, enableVolume, enableMol; bool enableSurfTension, enableStat; + bool WriteConsoleHeaders; void PrintMove(const uint box, const ulong step) const; void PrintMoveStat(const uint box, const ulong step) const; void PrintStatistic(const uint box, const ulong step) const; void PrintPressureTensor(const uint box, const ulong step) const; - void PrintEnergy(const uint box, Energy const& en, const ulong step) const; + void PrintEnergy(const uint box, Energy const &en, const ulong step) const; void PrintEnergyTitle(); void PrintStatisticTitle(); void PrintMoveTitle(); - void printElement (const double t, const int width, uint percision = 4) const; - void printElement (const uint t, const int width) const; - void printElement (const std::string t, const int width) const; + void printElement(const double t, const int width, uint precision = 8) const; + void printElement(const uint t, const int width) const; + void printElement(const std::string t, const int width) const; - template void printElementStep ( const T t, const ulong step, - const int width) const; + template + void printElementStep(const T t, const ulong step, const int width) const; }; #endif /*CONSOLE_OUTPUT_H*/ diff --git a/src/ConstField.h b/src/ConstField.h index b3ff5b495..187ccb29b 100644 --- a/src/ConstField.h +++ b/src/ConstField.h @@ -1,9 +1,8 @@ -/******************************************************************************* -GPU OPTIMIZED MONTE CARLO (GOMC) 2.70 -Copyright (C) 2018 GOMC Group -A copy of the GNU General Public License can be found in the COPYRIGHT.txt -along with this program, also can be found at . -********************************************************************************/ +/****************************************************************************** +GPU OPTIMIZED MONTE CARLO (GOMC) Copyright (C) GOMC Group +A copy of the MIT License can be found in License.txt with this program or at +. +******************************************************************************/ #ifndef CONST_FIELD_H #define CONST_FIELD_H diff --git a/src/CoordinateSetup.h b/src/CoordinateSetup.h index f34a6abe2..7edf74445 100644 --- a/src/CoordinateSetup.h +++ b/src/CoordinateSetup.h @@ -1,14 +1,13 @@ -/******************************************************************************* -GPU OPTIMIZED MONTE CARLO (GOMC) 2.70 -Copyright (C) 2018 GOMC Group -A copy of the GNU General Public License can be found in the COPYRIGHT.txt -along with this program, also can be found at . -********************************************************************************/ -#ifndef COORDINATESETUP_H -#define COORDINATESETUP_H +/****************************************************************************** +GPU OPTIMIZED MONTE CARLO (GOMC) Copyright (C) GOMC Group +A copy of the MIT License can be found in License.txt with this program or at +. +******************************************************************************/ +#ifndef COORDINATE_SETUP_H +#define COORDINATE_SETUP_H -#include #include +#include struct CoordinateSetup { std::vector partX; @@ -16,8 +15,8 @@ struct CoordinateSetup { std::vector partZ; std::vector partBox; - void Init(const std::string& pdbFilename); - void SetCOM(const MolSetupData& molData); + void Init(const std::string &pdbFilename); + void SetCOM(const MolSetupData &molData); } -#endif +#endif /*COORDINATE_SETUP_H*/ diff --git a/src/Coordinates.cpp b/src/Coordinates.cpp index 1f22d7e9f..78f04ecfa 100644 --- a/src/Coordinates.cpp +++ b/src/Coordinates.cpp @@ -1,71 +1,57 @@ -/******************************************************************************* -GPU OPTIMIZED MONTE CARLO (GOMC) 2.70 -Copyright (C) 2018 GOMC Group -A copy of the GNU General Public License can be found in the COPYRIGHT.txt -along with this program, also can be found at . -********************************************************************************/ +/****************************************************************************** +GPU OPTIMIZED MONTE CARLO (GOMC) Copyright (C) GOMC Group +A copy of the MIT License can be found in License.txt with this program or at +. +******************************************************************************/ #include "Coordinates.h" -#include "TransformMatrix.h" -#include //For copy -#include + #include -void Coordinates::InitFromPDB(pdb_setup::Atoms const& atoms) -{ - //Allocate master array and push stuff to it. +#include "TransformMatrix.h" + +void Coordinates::InitFromPDB(pdb_setup::Atoms const &atoms) { + // Allocate master array and push stuff to it. XYZArray::Init(atoms.beta.size()); - //Transfer without creating a new array. + // Transfer without creating a new array. std::copy(atoms.x.begin(), atoms.x.end(), x); std::copy(atoms.y.begin(), atoms.y.end(), y); std::copy(atoms.z.begin(), atoms.z.end(), z); - CheckCoordinate(); + WrapCoordinate(atoms.min, atoms.max); comRef.CalcCOM(); } -void Coordinates::CheckCoordinate() -{ - int p, start, atom, stRange, endRange; - XYZ min, max; +void Coordinates::WrapCoordinate(const XYZ min[BOX_TOTAL], + const XYZ max[BOX_TOTAL]) { + int p, start, atom; + bool sawZeroCoordinate; for (uint b = 0; b < BOX_TOTAL; b++) { - sawZeroCoordinate = false; + sawZeroCoordinate = false; MoleculeLookup::box_iterator thisMol = molLookRef.BoxBegin(b), end = molLookRef.BoxEnd(b), endc = molLookRef.BoxEnd(b); /* Prevent segfault on empty boxes */ - if (thisMol == end){ + if (thisMol == end) { printf("No molecules to wrap inside the simulation box %d:\n", b); continue; } - //find the min and max coordinate - stRange = molRef.MolStart(*thisMol); - --endc; - endRange = molRef.MolStart(*endc) + molRef.GetKind(*endc).NumAtoms(); - - min.x = *std::min_element(x + stRange, x + endRange); - max.x = *std::max_element(x + stRange, x + endRange); - min.y = *std::min_element(y + stRange, y + endRange); - max.y = *std::max_element(y + stRange, y + endRange); - min.z = *std::min_element(z + stRange, z + endRange); - max.z = *std::max_element(z + stRange, z + endRange); - printf("Minimum coordinates in box %d: x = %8.3f, y = %8.3f, z = %8.3f\n", - b, min.x, min.y, min.z); + b, min[b].x, min[b].y, min[b].z); printf("Maximum coordinates in box %d: x = %8.3f, y = %8.3f, z = %8.3f\n", - b, max.x, max.y, max.z); + b, max[b].x, max[b].y, max[b].z); printf("Wrapping molecules inside the simulation box %d:\n", b); while (thisMol != end) { start = molRef.MolStart(*thisMol); - MoleculeKind const& thisKind = molRef.GetKind(*thisMol); + MoleculeKind const &thisKind = molRef.GetKind(*thisMol); - for (p = 0; p < (int) thisKind.NumAtoms(); p++) { + for (p = 0; p < (int)thisKind.NumAtoms(); p++) { atom = start + p; - if(!x[atom] && !y[atom] && !z[atom]) { - if(sawZeroCoordinate) { + if (!x[atom] && !y[atom] && !z[atom]) { + if (sawZeroCoordinate) { printf("Error: Multiple atoms with zero coordinates were found.\n"); exit(EXIT_FAILURE); } else { @@ -74,15 +60,17 @@ void Coordinates::CheckCoordinate() } boxDimRef.WrapPBC(x[atom], y[atom], z[atom], b); - //check to see if it is in the box or not + // check to see if it is in the box or not XYZ unSlant(x[atom], y[atom], z[atom]); unSlant = boxDimRef.TransformUnSlant(unSlant, b); - if(unSlant.x > boxDimRef.axis.Get(b).x || + if (unSlant.x > boxDimRef.axis.Get(b).x || unSlant.y > boxDimRef.axis.Get(b).y || - unSlant.z > boxDimRef.axis.Get(b).z || - unSlant.x < 0 || unSlant.y < 0 || unSlant.z < 0) { - printf("Molecules %d is packed outside of the defined box dimension.\n", *thisMol); + unSlant.z > boxDimRef.axis.Get(b).z || unSlant.x < 0 || + unSlant.y < 0 || unSlant.z < 0) { + printf( + "Molecules %d is packed outside of the defined box dimension.\n", + *thisMol); exit(EXIT_FAILURE); } } @@ -91,77 +79,77 @@ void Coordinates::CheckCoordinate() } } -//Translate by a random amount -void Coordinates::TranslateRand -(XYZArray & dest, XYZ & newCOM, uint & pStart, uint & pLen, - const uint m, const uint b, const double max) -{ +// Translate by a random amount +void Coordinates::TranslateRand(XYZArray &dest, XYZ &newCOM, uint &pStart, + uint &pLen, const uint m, const uint b, + const double max) { XYZ shift = prngRef.SymXYZ(max); uint stop = 0; - //Get range. + // Get range. molRef.GetRange(pStart, stop, pLen, m); - //Copy coordinates + // Copy coordinates CopyRange(dest, pStart, 0, pLen); newCOM = comRef.Get(m); - //Add translation + // Add translation dest.AddAll(shift); newCOM += shift; - //Finish by rewrapping. + // Finish by rewrapping. boxDimRef.WrapPBC(dest, b); newCOM = boxDimRef.WrapPBC(newCOM, b); } -//Rotate by a random amount. -void Coordinates::RotateRand -(XYZArray & dest, uint & pStart, uint & pLen, - const uint m, const uint b, const double max) -{ - //Rotate (-max, max) radians about a uniformly random vector - //Not uniformly random, but symmetrical wrt detailed balance - RotationMatrix matrix = RotationMatrix::FromAxisAngle( - prngRef.Sym(max), prngRef.PickOnUnitSphere()); +// Rotate by a random amount +void Coordinates::RotateRand(XYZArray &dest, uint &pStart, uint &pLen, + const uint m, const uint b, const double max) { + // Rotate (-max, max) radians about a uniformly random vector + // Not uniformly random, but symmetrical wrt detailed balance + // Note: In order for gcc to produce the same results as the Intel compiler, + // we need to create variables instead of using these calls to random + // functions as parameters to the FromAxisAngle function call. + double theta = prngRef.Sym(max); + XYZ axis = prngRef.PickOnUnitSphere(); + RotationMatrix matrix = RotationMatrix::FromAxisAngle(theta, axis); XYZ center = comRef.Get(m); uint stop = 0; molRef.GetRange(pStart, stop, pLen, m); - //Copy coordinates + // Copy coordinates CopyRange(dest, pStart, 0, pLen); boxDimRef.UnwrapPBC(dest, b, center); - //Do rotation - for (uint p = 0; p < pLen; p++) { //Rotate each point. + // Do rotation + for (uint p = 0; p < pLen; p++) { // Rotate each point. dest.Add(p, -center); dest.Set(p, matrix.Apply(dest.Get(p))); dest.Add(p, center); } boxDimRef.WrapPBC(dest, b); - } -//scale all in each mol newCOM[m]/oldCOM[m] -void Coordinates::VolumeTransferTranslate -(uint & state, Coordinates & dest, COM & newCOM, BoxDimensions & newDim, - COM const& oldCOM, const double max, const uint *box) const -{ +// scale all in each mol newCOM[m]/oldCOM[m] +void Coordinates::VolumeTransferTranslate(uint &state, Coordinates &dest, + COM &newCOM, BoxDimensions &newDim, + COM const &oldCOM, const double max, + const uint *box) const { XYZ scale[2]; double transfer = prngRef.Sym(max); - //Scale cell + // Scale cell state = boxDimRef.ExchangeVolume(newDim, scale, transfer, box); - //If scaling succeeded (if it wouldn't take the box to below 2*rcut, cont. - if(state == mv::fail_state::NO_FAIL) { + // If scaling succeeded (if it wouldn't take the box to below 2*rcut, cont. + if (state == mv::fail_state::NO_FAIL) { for (uint b = 0; b < 2; ++b) { TranslateOneBox(dest, newCOM, oldCOM, newDim, b, scale[b]); } } } -//Assumes dest is already initialized -void Coordinates::TranslateOneBox -(Coordinates & dest, COM & newCOM, COM const& oldCOM, - BoxDimensions const& newDim, const uint b, const XYZ& scale) const -{ +// Assumes dest is already initialized +void Coordinates::TranslateOneBox(Coordinates &dest, COM &newCOM, + COM const &oldCOM, + BoxDimensions const &newDim, const uint b, + const XYZ &scale) const { uint pStart = 0, pStop = 0, pLen = 0; MoleculeLookup::box_iterator curr = molLookRef.BoxBegin(b), end = molLookRef.BoxEnd(b); @@ -170,19 +158,19 @@ void Coordinates::TranslateOneBox while (curr != end) { molRef.GetRange(pStart, pStop, pLen, *curr); - //Scale CoM for this molecule, translate all atoms by same amount - //convert the COM to unslant coordinate + // Scale CoM for this molecule, translate all atoms by same amount + // convert the COM to unslant coordinate unslant = boxDimRef.TransformUnSlant(newCOM.Get(*curr), b); - //scale the COM + // scale the COM unslant *= scale; - //convert to slant coordinate + // convert to slant coordinate slant = newDim.TransformSlant(unslant, b); - //calculate the difference of new and old COM + // calculate the difference of new and old COM newCOM.Set(*curr, slant); shift = newCOM.Get(*curr); shift -= oldCOM.Get(*curr); - //Translation of atoms in mol. - //Unwrap coordinates + // Translation of atoms in mol. + // Unwrap coordinates oldCOMForUnwrap = oldCOM.Get(*curr); boxDimRef.UnwrapPBC(dest, pStart, pStop, b, oldCOMForUnwrap); dest.AddRange(pStart, pStop, shift); diff --git a/src/Coordinates.h b/src/Coordinates.h index f8a65c161..8c5cfc791 100644 --- a/src/Coordinates.h +++ b/src/Coordinates.h @@ -1,73 +1,67 @@ -/******************************************************************************* -GPU OPTIMIZED MONTE CARLO (GOMC) 2.70 -Copyright (C) 2018 GOMC Group -A copy of the GNU General Public License can be found in the COPYRIGHT.txt -along with this program, also can be found at . -********************************************************************************/ +/****************************************************************************** +GPU OPTIMIZED MONTE CARLO (GOMC) Copyright (C) GOMC Group +A copy of the MIT License can be found in License.txt with this program or at +. +******************************************************************************/ #ifndef COORDINATES_H #define COORDINATES_H +#include + #include "BasicTypes.h" -#include "Molecules.h" //For start #include "BoxDimensions.h" //For pbc wrapping #include "BoxDimensionsNonOrth.h" -#include "XYZArray.h" //Parent class -#include "MoleculeLookup.h" //For box iterators used in initial assignment #include "COM.h" +#include "MoleculeLookup.h" //For box iterators used in initial assignment +#include "Molecules.h" //For start #include "PRNG.h" -#include +#include "XYZArray.h" //Parent class -//Coordinates array -class Coordinates : public XYZArray -{ +// Coordinates array +class Coordinates : public XYZArray { public: - //Declare a set of coordinates with no data (but must have proper frame - //of reference). - Coordinates(BoxDimensions & box, COM & com, - MoleculeLookup & molLook, PRNG & prng, Molecules const& mol) : - boxDimRef(box), comRef(com), prngRef(prng), molLookRef(molLook), - molRef(mol) {} + // Declare a set of coordinates with no data (but must have proper frame + // of reference). + Coordinates(BoxDimensions &box, COM &com, MoleculeLookup &molLook, PRNG &prng, + Molecules const &mol) + : boxDimRef(box), comRef(com), prngRef(prng), molLookRef(molLook), + molRef(mol) {} - Coordinates& operator=(Coordinates const& rhs) - { + Coordinates &operator=(Coordinates const &rhs) { this->XYZArray::operator=(rhs); return *this; } - //Init from the coordinates grabbed from pdb file read. - void InitFromPDB(pdb_setup::Atoms const& atoms); + // Init from the coordinates grabbed from pdb file read. + void InitFromPDB(pdb_setup::Atoms const &atoms); // to see if they are within defined volume or not. - void CheckCoordinate(); + void WrapCoordinate(const XYZ min[BOX_TOTAL], const XYZ max[BOX_TOTAL]); - //Translate by a random amount - void TranslateRand(XYZArray & dest, XYZ & newCOM, uint & pStart, - uint & pLen, const uint m, const uint b, - double max); + // Translate by a random amount + void TranslateRand(XYZArray &dest, XYZ &newCOM, uint &pStart, uint &pLen, + const uint m, const uint b, double max); - //Rotate by a random amount. - void RotateRand(XYZArray & dest, uint & pStart, uint & pLen, const uint m, + // Rotate by a random amount. + void RotateRand(XYZArray &dest, uint &pStart, uint &pLen, const uint m, const uint b, const double max); - //scale all in each mol newCOM[m]/oldCOM[m] - void VolumeTransferTranslate - (uint & state, Coordinates &dest, COM & newCOM, BoxDimensions & newDim, - COM const& oldCOM, const double max, const uint *box) const; + // scale all in each mol newCOM[m]/oldCOM[m] + void VolumeTransferTranslate(uint &state, Coordinates &dest, COM &newCOM, + BoxDimensions &newDim, COM const &oldCOM, + const double max, const uint *box) const; - //Helper for TranslateAll - void TranslateOneBox(Coordinates & dest, COM & newCOM, COM const& oldCOM, - BoxDimensions const& newDim, const uint b, - const XYZ& scale) const; + // Helper for TranslateAll + void TranslateOneBox(Coordinates &dest, COM &newCOM, COM const &oldCOM, + BoxDimensions const &newDim, const uint b, + const XYZ &scale) const; private: - - BoxDimensions & boxDimRef; - COM & comRef; - PRNG & prngRef; - MoleculeLookup & molLookRef; - Molecules const& molRef; + BoxDimensions &boxDimRef; + COM &comRef; + PRNG &prngRef; + MoleculeLookup &molLookRef; + Molecules const &molRef; }; - - #endif /*COORDINATES_H*/ diff --git a/src/DCDlib.cpp b/src/DCDlib.cpp index 624ab091c..a27c1e9c9 100644 --- a/src/DCDlib.cpp +++ b/src/DCDlib.cpp @@ -18,7 +18,7 @@ #endif #ifdef WIN32 -#define access(PATH,MODE) _access(PATH,00) +#define access(PATH, MODE) _access(PATH, 00) #endif #ifndef O_LARGEFILE @@ -27,17 +27,29 @@ // same as write, only does error checking internally void NAMD_write(int fd, const char *buf, size_t count, const char *errmsg) { - while ( count ) { + int bad_cntr = 0; + while (count) { #if defined(WIN32) && !defined(__CYGWIN__) - long retval = _write(fd,buf,count); + long retval = _write(fd, buf, count); #else - ssize_t retval = write(fd,buf,count); + ssize_t retval = write(fd, buf, count); #endif - if ( retval < 0 && errno == EINTR ) retval = 0; - if ( retval < 0 ) { - NAMD_err(errmsg); + if (retval < 0 && errno == EINTR) + retval = 0; + if (retval < 0) { + // include the error description in the message + std::string s(errmsg); + s += ": "; + s += strerror(retval); + // handle transient errors by retrying a few times + if (bad_cntr < 5) { + NAMD_warn(s.c_str()); + bad_cntr++; + } else + NAMD_err(s.c_str()); } - if ( retval > (long) count ) NAMD_bug("extra bytes written in NAMD_write()"); + if (retval > (long)count) + NAMD_bug("extra bytes written in NAMD_write()"); buf += retval; count -= retval; } @@ -49,16 +61,18 @@ int NAMD_open(const char *fname) { // open the file and die if the open fails #ifdef WIN32 - while ( (fd = _open(fname, O_WRONLY|O_CREAT|O_EXCL|O_BINARY|O_LARGEFILE,_S_IREAD|_S_IWRITE)) < 0) { + while ( + (fd = _open(fname, O_WRONLY | O_CREAT | O_EXCL | O_BINARY | O_LARGEFILE, + _S_IREAD | _S_IWRITE)) < 0) { #else #ifdef NAMD_NO_O_EXCL - while ( (fd = open(fname, O_WRONLY|O_CREAT|O_TRUNC|O_LARGEFILE, + while ((fd = open(fname, O_WRONLY | O_CREAT | O_TRUNC | O_LARGEFILE, #else - while ( (fd = open(fname, O_WRONLY|O_CREAT|O_EXCL|O_LARGEFILE, + while ((fd = open(fname, O_WRONLY | O_CREAT | O_EXCL | O_LARGEFILE, #endif - S_IRUSR|S_IWUSR|S_IRGRP|S_IROTH)) < 0) { + S_IRUSR | S_IWUSR | S_IRGRP | S_IROTH)) < 0) { #endif - if ( errno != EINTR ) { + if (errno != EINTR) { char errmsg[1024]; sprintf(errmsg, "Unable to open binary file %s", fname); NAMD_err(errmsg); @@ -71,11 +85,11 @@ int NAMD_open(const char *fname) { // same as close, only does error checking internally void NAMD_close(int fd, const char *fname) { #ifdef WIN32 - while ( _close(fd) ) { + while (_close(fd)) { #else - while ( close(fd) ) { + while (close(fd)) { #endif - if ( errno != EINTR ) { + if (errno != EINTR) { char errmsg[1024]; sprintf(errmsg, "Error on closing file %s", fname); NAMD_err(errmsg); @@ -84,87 +98,90 @@ void NAMD_close(int fd, const char *fname) { } // move filename to filename.BAK -void NAMD_backup_file(const char *filename, const char *extension) -{ +void NAMD_backup_file(const char *filename, const char *extension) { if (NAMD_file_exists(filename)) { - if ( ! extension ) extension = ".BAK"; - char *backup = new char[strlen(filename)+strlen(extension)+1]; + if (!extension) + extension = ".BAK"; + char *backup = new char[strlen(filename) + strlen(extension) + 1]; strcpy(backup, filename); strcat(backup, extension); #if defined(WIN32) && !defined(__CYGWIN__) - if ( remove(backup) ) if ( errno != ENOENT ) { - char *sys_err_msg = strerror(errno); - if ( ! sys_err_msg ) sys_err_msg = "(unknown error)"; - std::cout << "Error: " << "Error on removing file " - << backup << ": " << sys_err_msg << "\n"; - fflush(stdout); - } + if (remove(backup)) + if (errno != ENOENT) { + const char *sys_err_msg = strerror(errno); + if (!sys_err_msg) + sys_err_msg = "(unknown error)"; + std::cout << "Error: " << "Error on removing file " << backup << ": " + << sys_err_msg << std::endl; + fflush(stdout); + } #endif - while ( rename(filename,backup) ) - { - if ( errno == EINTR ) continue; + while (rename(filename, backup)) { + if (errno == EINTR) + continue; const char *sys_err_msg = strerror(errno); - if ( ! sys_err_msg ) sys_err_msg = "(unknown error)"; - std::cout << "Error: " << "Error on renaming file " << filename - << " to " << backup << ": " << sys_err_msg << "\n"; + if (!sys_err_msg) + sys_err_msg = "(unknown error)"; + std::cout << "Error: " << "Error on renaming file " << filename << " to " + << backup << ": " << sys_err_msg << std::endl; fflush(stdout); - if ( errno == EXDEV ) continue; + if (errno == EXDEV) + continue; break; } - delete [] backup; + delete[] backup; } } - int NAMD_file_exists(const char *filename) { int rval; do { rval = access(filename, F_OK); - } while ( rval != 0 && errno == EINTR ); - if ( rval != 0 && errno != ENOENT ) { + } while (rval != 0 && errno == EINTR); + if (rval != 0 && errno != ENOENT) { const char *sys_err_msg = strerror(errno); - if ( ! sys_err_msg ) sys_err_msg = "(unknown error)"; - std::cout << "Error: " << "Error on checking file " - << filename << ": " << sys_err_msg << "\n" << std::endl; + if (!sys_err_msg) + sys_err_msg = "(unknown error)"; + std::cout << "Error: " << "Error on checking file " << filename << ": " + << sys_err_msg << std::endl; fflush(stdout); } - return ! rval; + return !rval; } -void NAMD_die(const char *err_msg) -{ - if ( ! err_msg ) err_msg = "(unknown error)"; +void NAMD_die(const char *err_msg) { + if (!err_msg) + err_msg = "(unknown error)"; printf("ERROR: %s\n", err_msg); fflush(stdout); exit(EXIT_FAILURE); } -void NAMD_err(const char *err_msg) -{ - if ( ! err_msg ) err_msg = "(unknown error)"; +void NAMD_err(const char *err_msg) { + if (!err_msg) + err_msg = "(unknown error)"; printf("ERROR: %s\n", err_msg); fflush(stdout); exit(EXIT_FAILURE); } -void NAMD_warn(const char *err_msg) -{ - if ( ! err_msg ) err_msg = "(unknown warning)"; +void NAMD_warn(const char *err_msg) { + if (!err_msg) + err_msg = "(unknown warning)"; printf("Warning: %s\n", err_msg); fflush(stdout); } -void NAMD_bug(const char *err_msg) -{ - if ( ! err_msg ) err_msg = "(unknown error)"; - const char *bug_msg = - "ERROR: Report to https://github.com/GOMC-WSU/GOMC/issues"; - printf("FATAL ERROR: %s\n%s\n",err_msg, bug_msg); +void NAMD_bug(const char *err_msg) { + if (!err_msg) + err_msg = "(unknown error)"; + const char *bug_msg = + "ERROR: Report to https://github.com/GOMC-WSU/GOMC/issues"; + printf("FATAL ERROR: %s\n%s\n", err_msg, bug_msg); fflush(stdout); exit(EXIT_FAILURE); } - #ifdef WIN32 #define LSEEK _lseeki64 #define READ _read @@ -175,10 +192,13 @@ void NAMD_bug(const char *err_msg) OFF_T NAMD_seek(int file, OFF_T offset, int whence) { OFF_T retval = LSEEK(file, offset, whence); - if ( retval < 0 ) NAMD_err("seek failed while writing DCD file"); - if ( whence == SEEK_SET && retval != offset ) { + if (retval < 0) + NAMD_err("seek failed while writing DCD file"); + if (whence == SEEK_SET && retval != offset) { char buf[256]; - sprintf(buf, "seek failed while writing DCD file: SEEK_SET %ld returned %ld\n", offset, retval); + sprintf(buf, + "seek failed while writing DCD file: SEEK_SET %ld returned %ld\n", + offset, retval); NAMD_die(buf); } return retval; @@ -187,9 +207,6 @@ OFF_T NAMD_seek(int file, OFF_T offset, int whence) { #undef LSEEK #define LSEEK NAMD_seek - - - /************************************************************************/ /* */ /* MACRO CHECK_FREAD */ @@ -202,10 +219,10 @@ OFF_T NAMD_seek(int file, OFF_T offset, int whence) { /* */ /************************************************************************/ -#define CHECK_FREAD(X, msg) if (X==-1) \ - { \ - return(DCD_BADREAD); \ - } +#define CHECK_FREAD(X, msg) \ + if (X == -1) { \ + return (DCD_BADREAD); \ + } /************************************************************************/ /* */ @@ -219,33 +236,29 @@ OFF_T NAMD_seek(int file, OFF_T offset, int whence) { /* */ /************************************************************************/ -#define CHECK_FEOF(X, msg) if (X==0) \ - { \ - return(DCD_BADEOF); \ - } - +#define CHECK_FEOF(X, msg) \ + if (X == 0) { \ + return (DCD_BADEOF); \ + } /* GLOBAL VARIABLES */ -void pad(char *s, int len) -{ - int curlen; - int i; +void pad(char *s, int len) { + int curlen; + int i; - curlen=strlen(s); + curlen = strlen(s); - if (curlen>len) - { - s[len]='\0'; - return; - } + if (curlen > len) { + s[len] = '\0'; + return; + } - for (i=curlen; i= 2^30. - out_integer = N*4; + out_integer = N * 4; // Use a separate byte count stored without overflow. - size_t nbytes = ((size_t) N) * 4; - - NAMD_write(fd, (char *) &out_integer, sizeof(int32)); - NAMD_write(fd, (char *) X, nbytes); - NAMD_write(fd, (char *) &out_integer, sizeof(int32)); - NAMD_write(fd, (char *) &out_integer, sizeof(int32)); - NAMD_write(fd, (char *) Y, nbytes); - NAMD_write(fd, (char *) &out_integer, sizeof(int32)); - NAMD_write(fd, (char *) &out_integer, sizeof(int32)); - NAMD_write(fd, (char *) Z, nbytes); - NAMD_write(fd, (char *) &out_integer, sizeof(int32)); - - /* don't update header until after write succeeds */ - OFF_T end = LSEEK(fd,0,SEEK_CUR); - LSEEK(fd,NSAVC_POS,SEEK_SET); - size_t res = READ(fd,(void*) &NSAVC,sizeof(int32)); - LSEEK(fd,NSTEP_POS,SEEK_SET); - res = READ(fd,(void*) &NSTEP,sizeof(int32)); - LSEEK(fd,NFILE_POS,SEEK_SET); - res = READ(fd,(void*) &NFILE,sizeof(int32)); - NSTEP += NSAVC; - NFILE += 1; - LSEEK(fd,NSTEP_POS,SEEK_SET); - NAMD_write(fd,(char*) &NSTEP,sizeof(int32)); - LSEEK(fd,NFILE_POS,SEEK_SET); - NAMD_write(fd,(char*) &NFILE,sizeof(int32)); - LSEEK(fd,end,SEEK_SET); - - return(0); + size_t nbytes = ((size_t)N) * 4; + + NAMD_write(fd, (char *)&out_integer, sizeof(int32)); + NAMD_write(fd, (char *)X, nbytes); + NAMD_write(fd, (char *)&out_integer, sizeof(int32)); + NAMD_write(fd, (char *)&out_integer, sizeof(int32)); + NAMD_write(fd, (char *)Y, nbytes); + NAMD_write(fd, (char *)&out_integer, sizeof(int32)); + NAMD_write(fd, (char *)&out_integer, sizeof(int32)); + NAMD_write(fd, (char *)Z, nbytes); + NAMD_write(fd, (char *)&out_integer, sizeof(int32)); + + /* don't update header until after write succeeds */ + OFF_T end = LSEEK(fd, 0, SEEK_CUR); + LSEEK(fd, NSAVC_POS, SEEK_SET); + size_t res = READ(fd, (void *)&NSAVC, sizeof(int32)); + LSEEK(fd, NSTEP_POS, SEEK_SET); + res = READ(fd, (void *)&NSTEP, sizeof(int32)); + LSEEK(fd, NFILE_POS, SEEK_SET); + res = READ(fd, (void *)&NFILE, sizeof(int32)); + NSTEP += NSAVC; + NFILE += 1; + LSEEK(fd, NSTEP_POS, SEEK_SET); + NAMD_write(fd, (char *)&NSTEP, sizeof(int32)); + LSEEK(fd, NFILE_POS, SEEK_SET); + NAMD_write(fd, (char *)&NFILE, sizeof(int32)); + LSEEK(fd, end, SEEK_SET); + + return (0); } -int write_dcdstep_par_cell(int fd, double *cell){ - if (cell) { - int32 out_integer = 48; - NAMD_write(fd, (char *) &out_integer, sizeof(int32)); - NAMD_write(fd, (char *) cell, out_integer); - NAMD_write(fd, (char *) &out_integer, sizeof(int32)); - } - return 0; +int write_dcdstep_par_cell(int fd, double *cell) { + if (cell) { + int32 out_integer = 48; + NAMD_write(fd, (char *)&out_integer, sizeof(int32)); + NAMD_write(fd, (char *)cell, out_integer); + NAMD_write(fd, (char *)&out_integer, sizeof(int32)); + } + return 0; } /* No useful file format description of the DCD format can be found. */ @@ -923,92 +898,89 @@ int write_dcdstep_par_cell(int fd, double *cell){ /* Therefore I simply reverse engineered the sequential output. */ /* -EJB */ - - /* Notionally, one creates the file on the master with header and cell*/ /* Master then broadcasts a command for the slaves to write. They */ /* contribute to a reduction which roots at the master. Which then */ -/* updates the header. */ +/* updates the header. */ /* Update the X/Y/Z headers for each X,Y and Z fields starting the current */ /* position of the file */ -int write_dcdstep_par_XYZUnits(int fd, int N) -{ +int write_dcdstep_par_XYZUnits(int fd, int N) { int32 out_integer; // number of elements // Note: the value of out_integer wraps for N >= 2^30. - out_integer = N*sizeof(float); + out_integer = N * sizeof(float); // For byte seeking, use a properly sized variable. - OFF_T nbytes = ((OFF_T) N) * sizeof(float); + OFF_T nbytes = ((OFF_T)N) * sizeof(float); - NAMD_write(fd, (char *) &out_integer, sizeof(int32)); + NAMD_write(fd, (char *)&out_integer, sizeof(int32)); // seek to the end of each x y z block and write out the count LSEEK(fd, nbytes, SEEK_CUR); - NAMD_write(fd, (char *) &out_integer, sizeof(int32)); + NAMD_write(fd, (char *)&out_integer, sizeof(int32)); - NAMD_write(fd, (char *) &out_integer, sizeof(int32)); + NAMD_write(fd, (char *)&out_integer, sizeof(int32)); LSEEK(fd, nbytes, SEEK_CUR); - NAMD_write(fd, (char *) &out_integer, sizeof(int32)); + NAMD_write(fd, (char *)&out_integer, sizeof(int32)); - NAMD_write(fd, (char *) &out_integer, sizeof(int32)); + NAMD_write(fd, (char *)&out_integer, sizeof(int32)); LSEEK(fd, nbytes, SEEK_CUR); - NAMD_write(fd, (char *) &out_integer, sizeof(int32)); + NAMD_write(fd, (char *)&out_integer, sizeof(int32)); - return(0); + return (0); } /* A function to update the header. */ /* Once all slaves have written the master updates the header. */ -int update_dcdstep_par_header(int fd) -{ - int32 NSAVC,NSTEP,NFILE; - /* don't update header until after write succeeds */ - OFF_T end = LSEEK(fd,0,SEEK_CUR); - LSEEK(fd,NSAVC_POS,SEEK_SET); - size_t res = READ(fd,(void*) &NSAVC,sizeof(int32)); - LSEEK(fd,NSTEP_POS,SEEK_SET); - res = READ(fd,(void*) &NSTEP,sizeof(int32)); - LSEEK(fd,NFILE_POS,SEEK_SET); - res = READ(fd,(void*) &NFILE,sizeof(int32)); - NSTEP += NSAVC; - NFILE += 1; - LSEEK(fd,NSTEP_POS,SEEK_SET); - NAMD_write(fd,(char*) &NSTEP,sizeof(int32)); - LSEEK(fd,NFILE_POS,SEEK_SET); - NAMD_write(fd,(char*) &NFILE,sizeof(int32)); - LSEEK(fd,end,SEEK_SET); - - return(0); +int update_dcdstep_par_header(int fd) { + int32 NSAVC, NSTEP, NFILE; + /* don't update header until after write succeeds */ + OFF_T end = LSEEK(fd, 0, SEEK_CUR); + LSEEK(fd, NSAVC_POS, SEEK_SET); + size_t res = READ(fd, (void *)&NSAVC, sizeof(int32)); + LSEEK(fd, NSTEP_POS, SEEK_SET); + res = READ(fd, (void *)&NSTEP, sizeof(int32)); + LSEEK(fd, NFILE_POS, SEEK_SET); + res = READ(fd, (void *)&NFILE, sizeof(int32)); + NSTEP += NSAVC; + NFILE += 1; + LSEEK(fd, NSTEP_POS, SEEK_SET); + NAMD_write(fd, (char *)&NSTEP, sizeof(int32)); + LSEEK(fd, NFILE_POS, SEEK_SET); + NAMD_write(fd, (char *)&NFILE, sizeof(int32)); + LSEEK(fd, end, SEEK_SET); + + return (0); } /* Each slave writer has a sequential block of atoms to output */ /* The stream file position needs to be put at the beginning of each */ /* timestep X/Y/Z output */ -int write_dcdstep_par_slave(int fd, int parL, int parU, int N, float *X, float *Y, float *Z){ - +int write_dcdstep_par_slave(int fd, int parL, int parU, int N, float *X, + float *Y, float *Z) { /* Coordinates for the N elements handled by this writer */ - int parN = parU-parL+1; + int parN = parU - parL + 1; size_t nbytes = ((size_t)parN) * 4; - /* x's 1st number of Xs */ - /* skip field for the bytes in X, and the first parL atoms in X*/ - OFF_T xoffset = sizeof(int)+sizeof(float)*((OFF_T)parL); - LSEEK(fd, xoffset, SEEK_CUR); - NAMD_write(fd, (char *) X, nbytes); - - /* skip field for the bytes in X and Y; */ - /* skip the remaining atoms in X at number of (N-1)-(parU+1)+1 - * where N-1 is the last atom id, parU+1 is the next atom id. */ - /* skip the first parL atoms in Y; */ - OFF_T yoffset = 2*sizeof(int)+sizeof(float)*((OFF_T)(N-parU+parL-1)); - LSEEK(fd, yoffset, SEEK_CUR); - NAMD_write(fd, (char *) Y, nbytes); - - OFF_T zoffset = yoffset; - LSEEK(fd, zoffset, SEEK_CUR); - NAMD_write(fd, (char *) Z, nbytes); - return(0); + /* x's 1st number of Xs */ + /* skip field for the bytes in X, and the first parL atoms in X*/ + OFF_T xoffset = sizeof(int) + sizeof(float) * ((OFF_T)parL); + LSEEK(fd, xoffset, SEEK_CUR); + NAMD_write(fd, (char *)X, nbytes); + + /* skip field for the bytes in X and Y; */ + /* skip the remaining atoms in X at number of (N-1)-(parU+1)+1 + * where N-1 is the last atom id, parU+1 is the next atom id. */ + /* skip the first parL atoms in Y; */ + OFF_T yoffset = + 2 * sizeof(int) + sizeof(float) * ((OFF_T)(N - parU + parL - 1)); + LSEEK(fd, yoffset, SEEK_CUR); + NAMD_write(fd, (char *)Y, nbytes); + + OFF_T zoffset = yoffset; + LSEEK(fd, zoffset, SEEK_CUR); + NAMD_write(fd, (char *)Z, nbytes); + return (0); } /*****************************************************************************/ @@ -1031,108 +1003,111 @@ int write_dcdstep_par_slave(int fd, int parL, int parU, int N, float *X, float * /* This function prints the "header" information to the DCD file. Since*/ /* this is duplicating an unformatted binary output from FORTRAN, its ugly.*/ /* So if you're squeamish, don't look. */ -/* Whenever you are updating this function by removing or adding fields, please */ +/* Whenever you are updating this function by removing or adding fields, please + */ /* also update get_dcdheader_size function to reflect the changes! */ /* */ /*****************************************************************************/ -int write_dcdheader(int fd, const char *filename, int N, int NFILE, int NPRIV, - int NSAVC, int NSTEP, double DELTA, int with_unitcell) -{ - int32 out_integer; - float out_float; - char title_string[200]; - int user_id; +int write_dcdheader(int fd, const char *filename, int N, int NFILE, int NPRIV, + int NSAVC, int NSTEP, double DELTA, int with_unitcell) { + int32 out_integer; + float out_float; + char title_string[200]; + int user_id; #ifndef WIN32 - struct passwd *pwbuf; + struct passwd *pwbuf; #endif - time_t cur_time; - struct tm *tmbuf; - char time_str[11]; - - out_integer = 84; - NAMD_write(fd, (char *) & out_integer, sizeof(int32)); - strcpy(title_string, "CORD"); - NAMD_write(fd, title_string, 4); - out_integer = NFILE; /* located at fpos 8 */ - out_integer = 0; /* ignore the lies */ - NAMD_write(fd, (char *) & out_integer, sizeof(int32)); - out_integer = NPRIV; /* located at fpos 12 */ - NAMD_write(fd, (char *) & out_integer, sizeof(int32)); - out_integer = NSAVC; /* located at fpos 16 */ - NAMD_write(fd, (char *) & out_integer, sizeof(int32)); - out_integer = NSTEP; /* located at fpos 20 */ - out_integer = NPRIV - NSAVC; /* ignore the lies */ - NAMD_write(fd, (char *) &out_integer, sizeof(int32)); - out_integer=0; - NAMD_write(fd, (char *) &out_integer, sizeof(int32)); - NAMD_write(fd, (char *) &out_integer, sizeof(int32)); - NAMD_write(fd, (char *) &out_integer, sizeof(int32)); - NAMD_write(fd, (char *) &out_integer, sizeof(int32)); - NAMD_write(fd, (char *) &out_integer, sizeof(int32)); - out_float = DELTA; - NAMD_write(fd, (char *) &out_float, sizeof(float)); + time_t cur_time; + struct tm *tmbuf; + char time_str[11]; + + out_integer = 84; + NAMD_write(fd, (char *)&out_integer, sizeof(int32)); + strcpy(title_string, "CORD"); + NAMD_write(fd, title_string, 4); + out_integer = NFILE; /* located at fpos 8 */ + out_integer = 0; /* ignore the lies */ + NAMD_write(fd, (char *)&out_integer, sizeof(int32)); + out_integer = NPRIV; /* located at fpos 12 */ + NAMD_write(fd, (char *)&out_integer, sizeof(int32)); + out_integer = NSAVC; /* located at fpos 16 */ + NAMD_write(fd, (char *)&out_integer, sizeof(int32)); + out_integer = NSTEP; /* located at fpos 20 */ + out_integer = NPRIV - NSAVC; /* ignore the lies */ + NAMD_write(fd, (char *)&out_integer, sizeof(int32)); + out_integer = 0; + NAMD_write(fd, (char *)&out_integer, sizeof(int32)); + NAMD_write(fd, (char *)&out_integer, sizeof(int32)); + NAMD_write(fd, (char *)&out_integer, sizeof(int32)); + NAMD_write(fd, (char *)&out_integer, sizeof(int32)); + NAMD_write(fd, (char *)&out_integer, sizeof(int32)); + out_float = DELTA; + NAMD_write(fd, (char *)&out_float, sizeof(float)); out_integer = with_unitcell ? 1 : 0; - NAMD_write(fd, (char *) &out_integer, sizeof(int32)); + NAMD_write(fd, (char *)&out_integer, sizeof(int32)); out_integer = 0; - NAMD_write(fd, (char *) &out_integer, sizeof(int32)); - NAMD_write(fd, (char *) &out_integer, sizeof(int32)); - NAMD_write(fd, (char *) &out_integer, sizeof(int32)); - NAMD_write(fd, (char *) &out_integer, sizeof(int32)); - NAMD_write(fd, (char *) &out_integer, sizeof(int32)); - NAMD_write(fd, (char *) &out_integer, sizeof(int32)); - NAMD_write(fd, (char *) &out_integer, sizeof(int32)); - NAMD_write(fd, (char *) &out_integer, sizeof(int32)); - out_integer = 24; // PRETEND TO BE CHARMM24 -JCP - NAMD_write(fd, (char *) &out_integer, sizeof(int32)); - out_integer = 84; - NAMD_write(fd, (char *) & out_integer, sizeof(int32)); - - out_integer = 164; - NAMD_write(fd, (char *) & out_integer, sizeof(int32)); - out_integer = 2; - NAMD_write(fd, (char *) & out_integer, sizeof(int32)); - - sprintf(title_string, "REMARKS FILENAME=%s CREATED BY NAMD", filename); - pad(title_string, 80); - NAMD_write(fd, title_string, 80); - - char username[100]; + NAMD_write(fd, (char *)&out_integer, sizeof(int32)); + NAMD_write(fd, (char *)&out_integer, sizeof(int32)); + NAMD_write(fd, (char *)&out_integer, sizeof(int32)); + NAMD_write(fd, (char *)&out_integer, sizeof(int32)); + NAMD_write(fd, (char *)&out_integer, sizeof(int32)); + NAMD_write(fd, (char *)&out_integer, sizeof(int32)); + NAMD_write(fd, (char *)&out_integer, sizeof(int32)); + NAMD_write(fd, (char *)&out_integer, sizeof(int32)); + out_integer = 24; // PRETEND TO BE CHARMM24 -JCP + NAMD_write(fd, (char *)&out_integer, sizeof(int32)); + out_integer = 84; + NAMD_write(fd, (char *)&out_integer, sizeof(int32)); + + out_integer = 164; + NAMD_write(fd, (char *)&out_integer, sizeof(int32)); + out_integer = 2; + NAMD_write(fd, (char *)&out_integer, sizeof(int32)); + + sprintf(title_string, "REMARKS FILENAME=%s CREATED BY NAMD", filename); + pad(title_string, 80); + NAMD_write(fd, title_string, 80); + + char username[100]; #if defined(WIN32) || defined(NO_GETPWUID) - sprintf(username,"Win32"); + sprintf(username, "Win32"); #else - user_id= (int) getuid(); - pwbuf=getpwuid(user_id); - if ( pwbuf ) sprintf(username,"%s",pwbuf->pw_name); - else sprintf(username,"%d",user_id); + user_id = (int)getuid(); + pwbuf = getpwuid(user_id); + if (pwbuf) + sprintf(username, "%s", pwbuf->pw_name); + else + sprintf(username, "%d", user_id); #endif - cur_time=time(NULL); - tmbuf=localtime(&cur_time); - strftime(time_str, 10, "%m/%d/%y", tmbuf); - - sprintf(title_string, "REMARKS DATE: %s CREATED BY USER: %s", - time_str, username); - pad(title_string, 80); - NAMD_write(fd, title_string, 80); - out_integer = 164; - NAMD_write(fd, (char *) & out_integer, sizeof(int32)); - out_integer = 4; - NAMD_write(fd, (char *) & out_integer, sizeof(int32)); - out_integer = N; - NAMD_write(fd, (char *) & out_integer, sizeof(int32)); - out_integer = 4; - NAMD_write(fd, (char *) & out_integer, sizeof(int32)); - - return(0); + cur_time = time(NULL); + tmbuf = localtime(&cur_time); + strftime(time_str, 10, "%m/%d/%y", tmbuf); + + sprintf(title_string, "REMARKS DATE: %s CREATED BY USER: %s", time_str, + username); + pad(title_string, 80); + NAMD_write(fd, title_string, 80); + out_integer = 164; + NAMD_write(fd, (char *)&out_integer, sizeof(int32)); + out_integer = 4; + NAMD_write(fd, (char *)&out_integer, sizeof(int32)); + out_integer = N; + NAMD_write(fd, (char *)&out_integer, sizeof(int32)); + out_integer = 4; + NAMD_write(fd, (char *)&out_integer, sizeof(int32)); + + return (0); } -int get_dcdheader_size(){ - int headersize = 0; - int totalInt32s = 27; /* 27 writes from out_integer */ - int totalChars = 164; /* 3 writes from title_string */ - int totalFloats = 1; /* 1 write from out_float */ - headersize = sizeof(int32)*totalInt32s+totalChars+sizeof(float)*totalFloats; - return headersize; +int get_dcdheader_size() { + int headersize = 0; + int totalInt32s = 27; /* 27 writes from out_integer */ + int totalChars = 164; /* 3 writes from title_string */ + int totalFloats = 1; /* 1 write from out_float */ + headersize = + sizeof(int32) * totalInt32s + totalChars + sizeof(float) * totalFloats; + return headersize; } /****************************************************************/ @@ -1158,15 +1133,14 @@ void close_dcd_read(int fd, int num_fixed, int *indexes) { #ifdef WIN32 - _close(fd); + _close(fd); #else - close(fd); + close(fd); #endif - if (num_fixed) - { - delete [] indexes; - } + if (num_fixed) { + delete[] indexes; + } } /****************************************************************/ @@ -1188,34 +1162,31 @@ void close_dcd_write(int fd) { #ifdef WIN32 - if ( _close(fd) ) + if (_close(fd)) #else - if ( fsync(fd) || close(fd) ) + if (fsync(fd) || close(fd)) #endif { NAMD_err("Error closing DCD file"); } } -void read_binary_file(const char *fname, XYZ *data, int n) -{ - int32 filen; // Number of atoms read from file - FILE *fp; // File descriptor +void read_binary_file(const char *fname, XYZ *data, int n) { + int32 filen; // Number of atoms read from file + FILE *fp; // File descriptor int needToFlip = 0; std::cout << "Info: Reading from binary file " << fname << "\n" << std::endl; // Open the file and die if the open fails - if ( (fp = Fopen(fname, "rb")) == NULL) - { + if ((fp = Fopen(fname, "rb")) == NULL) { char errmsg[256]; sprintf(errmsg, "Unable to open binary file %s", fname); NAMD_die(errmsg); } // read the number of coordinates in this file - if (fread(&filen, sizeof(int32), 1, fp) != (size_t)1) - { + if (fread(&filen, sizeof(int32), 1, fp) != (size_t)1) { char errmsg[256]; sprintf(errmsg, "Error reading binary file %s", fname); NAMD_die(errmsg); @@ -1226,28 +1197,30 @@ void read_binary_file(const char *fname, XYZ *data, int n) char lenbuf[4]; memcpy(lenbuf, (const char *)&filen, 4); char tmpc; - tmpc = lenbuf[0]; lenbuf[0] = lenbuf[3]; lenbuf[3] = tmpc; - tmpc = lenbuf[1]; lenbuf[1] = lenbuf[2]; lenbuf[2] = tmpc; - if ( ! memcmp((const char *)&filen, lenbuf, 4) ) { - std::cout << "Warning: Number of atoms in binary file " << fname << - " is palindromic, assuming same endian.\n" << std::endl; + tmpc = lenbuf[0]; + lenbuf[0] = lenbuf[3]; + lenbuf[3] = tmpc; + tmpc = lenbuf[1]; + lenbuf[1] = lenbuf[2]; + lenbuf[2] = tmpc; + if (!memcmp((const char *)&filen, lenbuf, 4)) { + std::cout << "Warning: Number of atoms in binary file " << fname + << " is palindromic, assuming same endian.\n" + << std::endl; } // Die if this doesn't match the number in our system - if (filen != n) - { + if (filen != n) { needToFlip = 1; memcpy((char *)&filen, lenbuf, 4); } - if (filen != n) - { + if (filen != n) { char errmsg[256]; sprintf(errmsg, "Incorrect atom count in binary file %s", fname); NAMD_die(errmsg); } - if (fread(data, sizeof(XYZ), n, fp) != (size_t)n) - { + if (fread(data, sizeof(XYZ), n, fp) != (size_t)n) { char errmsg[256]; sprintf(errmsg, "Error reading binary file %s", fname); NAMD_die(errmsg); @@ -1255,25 +1228,31 @@ void read_binary_file(const char *fname, XYZ *data, int n) Fclose(fp); - if (needToFlip) { + if (needToFlip) { std::cout << "Converting binary file " << fname << "\n" << std::endl; int i; - char *cdata = (char *) data; - for ( i=0; i<3*n; ++i, cdata+=8 ) { + char *cdata = (char *)data; + for (i = 0; i < 3 * n; ++i, cdata += 8) { char tmp0, tmp1, tmp2, tmp3; - tmp0 = cdata[0]; tmp1 = cdata[1]; - tmp2 = cdata[2]; tmp3 = cdata[3]; - cdata[0] = cdata[7]; cdata[1] = cdata[6]; - cdata[2] = cdata[5]; cdata[3] = cdata[4]; - cdata[7] = tmp0; cdata[6] = tmp1; - cdata[5] = tmp2; cdata[4] = tmp3; + tmp0 = cdata[0]; + tmp1 = cdata[1]; + tmp2 = cdata[2]; + tmp3 = cdata[3]; + cdata[0] = cdata[7]; + cdata[1] = cdata[6]; + cdata[2] = cdata[5]; + cdata[3] = cdata[4]; + cdata[7] = tmp0; + cdata[6] = tmp1; + cdata[5] = tmp2; + cdata[4] = tmp3; } } - std::cout << "Info: Finished reading from binary file " << fname << "\n" << std::endl; + std::cout << "Info: Finished reading from binary file " << fname << "\n" + << std::endl; } - /*************************************************************************** Fopen(char *Filename, char *mode): similar to fopen(filename,mode) except it checks for compressed file names too. @@ -1285,31 +1264,30 @@ void read_binary_file(const char *fname, XYZ *data, int n) Then it will look for "config.gz" (and run "gzip -d -c config.gz", returning a file handle to the uncompressed data if found). ***************************************************************************/ -FILE *Fopen (const char *filename, const char *mode) -{ +FILE *Fopen(const char *filename, const char *mode) { struct stat buf; // check if basic filename exists (and not a directory) #if defined(NOCOMPRESSED) - if (!stat(filename,&buf)) - { - FILE *rval; - while ( ! (rval = fopen(filename,mode)) ) { - if ( errno != EINTR ) break; - } - return(rval); + if (!stat(filename, &buf)) { + FILE *rval; + while (!(rval = fopen(filename, mode))) { + if (errno != EINTR) + break; } + return (rval); + } #else - if (!stat(filename,&buf)) - { - if (!S_ISDIR(buf.st_mode)) { - FILE *rval; - while ( ! (rval = fopen(filename,mode)) ) { - if ( errno != EINTR ) break; - } - return(rval); + if (!stat(filename, &buf)) { + if (!S_ISDIR(buf.st_mode)) { + FILE *rval; + while (!(rval = fopen(filename, mode))) { + if (errno != EINTR) + break; } + return (rval); } + } // check for a compressed file /* char *realfilename; @@ -1374,22 +1352,21 @@ FILE *Fopen (const char *filename, const char *mode) */ #endif /* !defined(NOCOMPRESSED) */ - return(NULL); + return (NULL); } /* Fopen() */ /*************************************************************************** Fclose(FILE *fout): similar to fclose(fout) except it first checks if the file handle fout is a named pipe. ***************************************************************************/ -int Fclose (FILE *fout) -{ +int Fclose(FILE *fout) { int rc = -1; #if !defined(NOCOMPRESSED) rc = pclose(fout); #endif - if (rc == -1) // stream not associated with a popen() - { + if (rc == -1) // stream not associated with a popen() + { rc = fclose(fout); - } + } return rc; } /* Fclose() */ \ No newline at end of file diff --git a/src/DCDlib.h b/src/DCDlib.h index e35ab3a65..e7467d34e 100644 --- a/src/DCDlib.h +++ b/src/DCDlib.h @@ -13,28 +13,31 @@ #ifndef DCDLIB_H #define DCDLIB_H -//#include "largefiles.h" // must be first! -//#include "common.h" // for int32 definition -//#include "Vector.h" +// #include "largefiles.h" // must be first! +// #include "common.h" // for int32 definition +// #include "Vector.h" +#include #include #include -#include +#include + #include + #include "BasicTypes.h" #ifndef WIN32 #include #endif +#include #include #include #include -#include #ifndef WIN32 #include #endif #include #ifdef WIN32 #include -#define access(PATH,MODE) _access(PATH,00) +#define access(PATH, MODE) _access(PATH, 00) #define NOCOMPRESSED #endif @@ -44,56 +47,57 @@ #define OFF_T off_t #endif -typedef int int32; +typedef int int32; /* DEFINE ERROR CODES THAT MAY BE RETURNED BY DCD ROUTINES */ -#define DCD_DNE -2 /* DCD file does not exist */ -#define DCD_OPENFAILED -3 /* Open of DCD file failed */ -#define DCD_BADREAD -4 /* read call on DCD file failed */ -#define DCD_BADEOF -5 /* premature EOF found in DCD file */ -#define DCD_BADFORMAT -6 /* format of DCD file is wrong */ -#define DCD_FILEEXISTS -7 /* output file already exists */ -#define DCD_BADMALLOC -8 /* malloc failed */ +#define DCD_DNE -2 /* DCD file does not exist */ +#define DCD_OPENFAILED -3 /* Open of DCD file failed */ +#define DCD_BADREAD -4 /* read call on DCD file failed */ +#define DCD_BADEOF -5 /* premature EOF found in DCD file */ +#define DCD_BADFORMAT -6 /* format of DCD file is wrong */ +#define DCD_FILEEXISTS -7 /* output file already exists */ +#define DCD_BADMALLOC -8 /* malloc failed */ /* FUNCTION ALLUSIONS */ -int open_dcd_read(char *); /* Open a DCD file for reading */ -int read_dcdheader(int, int*, int*, int*, int*, double*, int*, int**); - /* Read the DCD header */ -int read_dcdstep(int, int, float*, float*, float*, int, int, int*); - /* Read a timestep's values */ -int open_dcd_write(const char *); /* Open a DCD file for writing */ +int open_dcd_read(char *); /* Open a DCD file for reading */ +int read_dcdheader(int, int *, int *, int *, int *, double *, int *, int **); +/* Read the DCD header */ +int read_dcdstep(int, int, float *, float *, float *, int, int, int *); +/* Read a timestep's values */ +int open_dcd_write(const char *); /* Open a DCD file for writing */ int write_dcdstep(int, int, float *, float *, float *, double *unitcell); - /* Write out a timesteps values */ -int write_dcdheader(int, const char*, int, int, int, int, int, double, int); - /* Write a dcd header */ -int get_dcdheader_size(); - /* Get the total size of the header */ +/* Write out a timesteps values */ +int write_dcdheader(int, const char *, int, int, int, int, int, double, int); +/* Write a dcd header */ +int get_dcdheader_size(); +/* Get the total size of the header */ void close_dcd_read(int, int, int *); - /* Close a dcd file open for reading */ -void close_dcd_write(int); /* Close a dcd file open for writing */ +/* Close a dcd file open for reading */ +void close_dcd_write(int); /* Close a dcd file open for writing */ int open_dcd_write_par_slave(char *dcdname); /* Slaves open existing file created by master */ int write_dcdstep_par_cell(int fd, double *cell); int write_dcdstep_par_XYZUnits(int fd, int N); - /* Master writes unit cell and natom info */ -int update_dcdstep_par_header(int fd); - /* Master updates header */ +/* Master writes unit cell and natom info */ +int update_dcdstep_par_header(int fd); +/* Master updates header */ /* Write out a timesteps values partially in parallel for part [parL, parU] */ -int write_dcdstep_par_slave(int fd, int parL, int parU, int N, float *X, float *Y, float *Z); +int write_dcdstep_par_slave(int fd, int parL, int parU, int N, float *X, + float *Y, float *Z); /* Read binary coordinate file and store coordinates in XYZ array */ void read_binary_file(const char *fname, XYZ *data, int n); FILE *Fopen(const char *filename, const char *mode); -int Fclose(FILE *fout); +int Fclose(FILE *fout); /* wrapper for seeking the dcd file */ OFF_T NAMD_seek(int file, OFF_T offset, int whence); void NAMD_write(int fd, const char *buf, size_t count, - const char *errmsg = " Error in NAMD_write()"); + const char *errmsg = " Error in NAMD_write()"); void NAMD_close(int fd, const char *fname); int NAMD_open(const char *fname); @@ -108,5 +112,4 @@ void NAMD_bug(const char *err_msg); int NAMD_file_exists(const char *filename); void NAMD_backup_file(const char *filename, const char *extension); -#endif /* ! DCDLIB_H */ - +#endif /*DCDLIB_H*/ diff --git a/src/EnPartCntSampleOutput.cpp b/src/EnPartCntSampleOutput.cpp index f5a2f8ab5..90eaa8692 100644 --- a/src/EnPartCntSampleOutput.cpp +++ b/src/EnPartCntSampleOutput.cpp @@ -1,58 +1,59 @@ -/******************************************************************************* -GPU OPTIMIZED MONTE CARLO (GOMC) 2.70 -Copyright (C) 2018 GOMC Group -A copy of the GNU General Public License can be found in the COPYRIGHT.txt -along with this program, also can be found at . -********************************************************************************/ +/****************************************************************************** +GPU OPTIMIZED MONTE CARLO (GOMC) Copyright (C) GOMC Group +A copy of the MIT License can be found in License.txt with this program or at +. +******************************************************************************/ #include "EnPartCntSampleOutput.h" -#include "PDBConst.h" + +#include // for std::numeric_limit + +#include "ConfigSetup.h" #include "OutConst.h" #include "OutputVars.h" -#include "ConfigSetup.h" +#include "PDBConst.h" #include "System.h" -#include // for std::numeric_limit - #if ENSEMBLE == GCMC -EnPartCntSample::~EnPartCntSample() -{ +EnPartCntSample::~EnPartCntSample() { for (uint b = 0; b < BOXES_WITH_U_NB; ++b) { - if (outF[b].is_open()) outF[b].close(); - if (samplesE[b] != NULL) delete[] samplesE[b]; - if(samplesN[b] != NULL) { + if (outF[b].is_open()) + outF[b].close(); + if (samplesE[b] != NULL) + delete[] samplesE[b]; + if (samplesN[b] != NULL) { for (uint k = 0; k < var->numKinds; ++k) - if (samplesN[b][k] != NULL) delete[] samplesN[b][k]; + if (samplesN[b][k] != NULL) + delete[] samplesN[b][k]; } - if (samplesN[b] != NULL) delete[] samplesN[b]; + if (samplesN[b] != NULL) + delete[] samplesN[b]; } } -void EnPartCntSample::Init(pdb_setup::Atoms const& atoms, - config_setup::Output const& output) -{ +void EnPartCntSample::Init(pdb_setup::Atoms const &atoms, + config_setup::Output const &output) { InitVals(output.statistics.settings.hist); if (enableOut) { stepsPerSample = output.state.files.hist.stepsPerHistSample; uint samplesPerFrame = - output.statistics.settings.hist.frequency / stepsPerSample + 1; + output.statistics.settings.hist.frequency / stepsPerSample + 1; samplesCollectedInFrame = 0; for (uint b = 0; b < BOXES_WITH_U_NB; ++b) { #if GOMC_LIB_MPI - name[b] = pathToReplicaOutputDirectory + GetFName(output.state.files.hist.sampleName, - output.state.files.hist.number, - output.state.files.hist.letter, - b); + name[b] = pathToReplicaOutputDirectory + + GetFName(output.state.files.hist.sampleName, + output.state.files.hist.number, + output.state.files.hist.letter, b); #else name[b] = GetFName(output.state.files.hist.sampleName, output.state.files.hist.number, - output.state.files.hist.letter, - b); + output.state.files.hist.letter, b); #endif - samplesE[b] = new double [samplesPerFrame]; - samplesN[b] = new uint * [var->numKinds]; + samplesE[b] = new double[samplesPerFrame]; + samplesN[b] = new uint *[var->numKinds]; for (uint k = 0; k < var->numKinds; ++k) { - samplesN[b][k] = new uint [samplesPerFrame]; + samplesN[b][k] = new uint[samplesPerFrame]; } outF[b].open(name[b].c_str(), std::ofstream::out); } @@ -60,28 +61,27 @@ void EnPartCntSample::Init(pdb_setup::Atoms const& atoms, } } -void EnPartCntSample::Sample(const ulong step) -{ - //Don't sample until equilibrated. - if ((step) < stepsTillEquil) return; - //Only sample on specified interval. +void EnPartCntSample::Sample(const ulong step) { + // Don't sample until equilibrated. + if ((step) < stepsTillEquil) + return; + // Only sample on specified interval. if ((step + 1) % stepsPerSample == 0) { for (uint b = 0; b < BOXES_WITH_U_NB; ++b) { - samplesE[b][samplesCollectedInFrame] = - var->energyRef[b].inter + var->energyRef[b].tc + - var->energyRef[b].totalElect; + samplesE[b][samplesCollectedInFrame] = var->energyRef[b].inter + + var->energyRef[b].tailCorrection + + var->energyRef[b].totalElect; for (uint k = 0; k < var->numKinds; ++k) { samplesN[b][k][samplesCollectedInFrame] = - var->numByKindBox[k + var->numKinds * b]; + var->numByKindBox[k + var->numKinds * b]; } } ++samplesCollectedInFrame; } } -void EnPartCntSample::WriteHeader(void) -{ +void EnPartCntSample::WriteHeader(void) { for (uint b = 0; b < BOXES_WITH_U_NB; ++b) { if (outF[b].is_open()) { outF[b] << var->T_in_K << " " << var->numKinds << " "; @@ -95,18 +95,19 @@ void EnPartCntSample::WriteHeader(void) outF[b] << std::setprecision(std::numeric_limits::digits10 + 2); outF[b].setf(std::ios_base::left, std::ios_base::adjustfield); } else - std::cerr << "Unable to write to file \"" << name[b] << "\" " + std::cerr << "Unable to write to file \"" << name[b] << "\" " << "(energy and part. num samples file)" << std::endl; } } -void EnPartCntSample::DoOutput(const ulong step) -{ - //Don't output until equilibrated. Also don't output if this we continue +void EnPartCntSample::DoOutput(const ulong step) { + // Don't output until equilibrated. Also don't output if this we continue // a checkpoint or init directly on an output step. - if ((step) < stepsTillEquil || ((restartFromCheckpoint || initStepRead) && step == startStep)) return; - //Output a sample in the form - //Only sample on specified interval. + if ((step) < stepsTillEquil || + ((restartFromCheckpoint || initStepRead) && step == startStep)) + return; + // Output a sample in the form + // Only sample on specified interval. if ((step + 1) % stepsPerOut == 0) { GOMC_EVENT_START(1, GomcProfileEvent::HIST_OUTPUT); for (uint b = 0; b < BOXES_WITH_U_NB; ++b) { @@ -118,7 +119,7 @@ void EnPartCntSample::DoOutput(const ulong step) outF[b] << std::setw(25) << samplesE[b][n] << std::endl; } } else - std::cerr << "Unable to write to file \"" << name[b] << "\" " + std::cerr << "Unable to write to file \"" << name[b] << "\" " << "(energy and part. num samples file)" << std::endl; } GOMC_EVENT_STOP(1, GomcProfileEvent::HIST_OUTPUT); @@ -126,18 +127,17 @@ void EnPartCntSample::DoOutput(const ulong step) samplesCollectedInFrame = 0; } -void EnPartCntSample::DoOutputRestart(const ulong step){} +void EnPartCntSample::DoOutputRestart(const ulong step) {} -std::string EnPartCntSample::GetFName(std::string const& sampleName, - std::string const& histNum, - std::string const& histLetter, - const uint box) -{ +std::string EnPartCntSample::GetFName(std::string const &sampleName, + std::string const &histNum, + std::string const &histLetter, + const uint box) { std::stringstream sstrm; std::string fName = sampleName, strBox; fName += histNum; fName += histLetter; - if ( BOXES_WITH_U_NB > 1 ) { + if (BOXES_WITH_U_NB > 1) { fName += "_box"; sstrm << box; sstrm >> strBox; diff --git a/src/EnPartCntSampleOutput.h b/src/EnPartCntSampleOutput.h index c89f38469..d904a53bf 100644 --- a/src/EnPartCntSampleOutput.h +++ b/src/EnPartCntSampleOutput.h @@ -1,71 +1,66 @@ -/******************************************************************************* -GPU OPTIMIZED MONTE CARLO (GOMC) 2.70 -Copyright (C) 2018 GOMC Group -A copy of the GNU General Public License can be found in the COPYRIGHT.txt -along with this program, also can be found at . -********************************************************************************/ +/****************************************************************************** +GPU OPTIMIZED MONTE CARLO (GOMC) Copyright (C) GOMC Group +A copy of the MIT License can be found in License.txt with this program or at +. +******************************************************************************/ #ifndef EN_PART_CNT_SAMPLE_OUTPUT_H #define EN_PART_CNT_SAMPLE_OUTPUT_H -#include "EnsemblePreprocessor.h" - -#include #include +#include +#include "BasicTypes.h" //For ulong, uint +#include "EnergyTypes.h" +#include "EnsemblePreprocessor.h" #include "OutputAbstracts.h" #include "OutputVars.h" -#include "BasicTypes.h" //For ulong, uint -#include "StrLib.h" #include "PDBSetup.h" //For atoms class. -#include "EnergyTypes.h" +#include "StrLib.h" #if ENSEMBLE == GCMC -namespace config_setup -{ +namespace config_setup { class Output; } struct EnPartCntSample : OutputableBase { - EnPartCntSample(OutputVars & v) - { + EnPartCntSample(OutputVars &v) { this->var = &v; for (uint b = 0; b < BOXES_WITH_U_NB; ++b) { - samplesE[b] = NULL;; + samplesE[b] = NULL; + ; samplesN[b] = NULL; } - } ~EnPartCntSample(); virtual void Sample(const ulong step); - //No additional init. - virtual void Init(pdb_setup::Atoms const& atoms, - config_setup::Output const& output); + // No additional init. + virtual void Init(pdb_setup::Atoms const &atoms, + config_setup::Output const &output); virtual void DoOutput(const ulong step); virtual void DoOutputRestart(const ulong step); + private: void WriteHeader(void); - void InitVals(config_setup::EventSettings const& event) - { + void InitVals(config_setup::EventSettings const &event) { stepsPerOut = event.frequency; enableOut = event.enable; } - std::string GetFName(std::string const& sampleName, - std::string const& histNum, - std::string const& histLetter, - const uint b); + std::string GetFName(std::string const &sampleName, + std::string const &histNum, + std::string const &histLetter, const uint b); - //samplesE --> per box; samplesN --> per kind, per box - double * samplesE [BOXES_WITH_U_NB]; - uint ** samplesN [BOXES_WITH_U_NB], stepsPerSample, samplesCollectedInFrame; + // samplesE --> per box; samplesN --> per kind, per box + double *samplesE[BOXES_WITH_U_NB]; + uint **samplesN[BOXES_WITH_U_NB], stepsPerSample, samplesCollectedInFrame; std::ofstream outF[BOXES_WITH_U_NB]; - std::string name [BOXES_WITH_U_NB]; + std::string name[BOXES_WITH_U_NB]; }; #endif /*ENSEMBLE==GCMC*/ diff --git a/src/EnergyTypes.h b/src/EnergyTypes.h index 2db9a67ba..e555d97b6 100644 --- a/src/EnergyTypes.h +++ b/src/EnergyTypes.h @@ -1,11 +1,10 @@ -/******************************************************************************* -GPU OPTIMIZED MONTE CARLO (GOMC) 2.70 -Copyright (C) 2018 GOMC Group -A copy of the GNU General Public License can be found in the COPYRIGHT.txt -along with this program, also can be found at . -********************************************************************************/ -#ifndef ENERGYTYPES_H -#define ENERGYTYPES_H +/****************************************************************************** +GPU OPTIMIZED MONTE CARLO (GOMC) Copyright (C) GOMC Group +A copy of the MIT License can be found in License.txt with this program or at +. +******************************************************************************/ +#ifndef ENERGY_TYPES_H +#define ENERGY_TYPES_H /* * EnergyTypes.h @@ -13,19 +12,18 @@ along with this program, also can be found at . * */ +#include "BasicTypes.h" //For uint #include "EnsemblePreprocessor.h" //For # box const. -#include "BasicTypes.h" //For uint // GJS -//#ifndef NDEBUG +// #ifndef NDEBUG #include -//#endif +// #endif #ifndef BOXES_WITH_U_NB #if ENSEMBLE == GCMC || ENSEMBLE == NVT || ENSEMBLE == NPT #define BOXES_WITH_U_NB 1 #elif ENSEMBLE == GEMC -//case for NVT, GCMC #define BOXES_WITH_U_NB 2 #endif #endif @@ -34,87 +32,75 @@ along with this program, also can be found at . #if ENSEMBLE == NVT || ENSEMBLE == NPT #define BOXES_WITH_U_B 1 #elif ENSEMBLE == GEMC || ENSEMBLE == GCMC -//case for NVT, GCMC +// case for NVT, GCMC #define BOXES_WITH_U_B 2 #endif #endif struct Intermolecular { - //MEMBERS + // MEMBERS double virial, energy; - //CONSTRUCTORS + // CONSTRUCTORS Intermolecular() : virial(0.0), energy(0.0) {} - Intermolecular(const double vir, const double en) : - virial(vir), energy(en) {} + Intermolecular(const double vir, const double en) : virial(vir), energy(en) {} - //VALUE SETTER - void Zero() - { - virial = energy = 0.0; - } + // VALUE SETTER + void Zero() { virial = energy = 0.0; } - //OPERATORS - Intermolecular& operator=(Intermolecular const& rhs) - { + // OPERATORS + Intermolecular &operator=(Intermolecular const &rhs) { virial = rhs.virial; energy = rhs.energy; return *this; } - Intermolecular& operator-=(Intermolecular const& rhs) - { + Intermolecular &operator-=(Intermolecular const &rhs) { virial -= rhs.virial; energy -= rhs.energy; return *this; } - Intermolecular& operator+=(Intermolecular const& rhs) - { + Intermolecular &operator+=(Intermolecular const &rhs) { virial += rhs.virial; energy += rhs.energy; return *this; } - Intermolecular operator-(Intermolecular const& rhs) - { + Intermolecular operator-(Intermolecular const &rhs) { return Intermolecular(virial - rhs.virial, energy - rhs.energy); } - Intermolecular operator+(Intermolecular const& rhs) - { + Intermolecular operator+(Intermolecular const &rhs) { return Intermolecular(virial + rhs.virial, energy + rhs.energy); } }; -class Energy -{ +class Energy { public: - Energy() : intraBond(0.0), intraNonbond(0.0), inter(0.0), - tc(0.0), total(0.0), real(0.0), recip(0.0), self(0.0), - correction(0.0), totalElect(0.0) {} - Energy(double bond, double nonbond, double inter, double real, - double recip, double self, double correc) : - intraBond(bond), intraNonbond(nonbond), inter(inter), - tc(0.0), total(0.0), real(real), recip(recip), self(self), - correction(correc), totalElect(0.0) {} - - //VALUE SETTERS - double Total() - { - total = intraBond + intraNonbond + inter + tc + real + recip + self + - correction; + Energy() + : intraBond(0.0), intraNonbond(0.0), inter(0.0), tailCorrection(0.0), + total(0.0), real(0.0), recip(0.0), self(0.0), correction(0.0), + totalElect(0.0) {} + Energy(double bond, double nonbond, double inter, double real, double recip, + double self, double correc) + : intraBond(bond), intraNonbond(nonbond), inter(inter), + tailCorrection(0.0), total(0.0), real(real), recip(recip), self(self), + correction(correc), totalElect(0.0) {} + + // VALUE SETTERS + double Total() { + total = intraBond + intraNonbond + inter + tailCorrection + real + recip + + self + correction; return total; } - double TotalElect() - { + double TotalElect() { totalElect = real + recip + self + correction; return totalElect; } - void Zero() - { + void Zero() { intraBond = 0.0; intraNonbond = 0.0; inter = 0.0; - tc = 0.0; + tailCorrection = 0.0; real = 0.0; recip = 0.0; self = 0.0; @@ -123,33 +109,30 @@ class Energy total = 0.0; } - //OPERATORS - Energy& operator-=(Intermolecular const& rhs) - { + // OPERATORS + Energy &operator-=(Intermolecular const &rhs) { inter -= rhs.energy; return *this; } - Energy& operator+=(Intermolecular const& rhs) - { + Energy &operator+=(Intermolecular const &rhs) { inter += rhs.energy; return *this; } - Energy& operator-=(Energy const& rhs); - Energy& operator+=(Energy const& rhs); - Energy& operator*=(double const& rhs); + Energy &operator-=(Energy const &rhs); + Energy &operator+=(Energy const &rhs); + Energy &operator*=(double const &rhs); -//private: - //MEMBERS - double intraBond, intraNonbond, inter, tc, total, real, recip, self, - correction, totalElect; + // private: + // MEMBERS + double intraBond, intraNonbond, inter, tailCorrection, total, real, recip, + self, correction, totalElect; }; -inline Energy& Energy::operator-=(Energy const& rhs) -{ +inline Energy &Energy::operator-=(Energy const &rhs) { inter -= rhs.inter; intraBond -= rhs.intraBond; intraNonbond -= rhs.intraNonbond; - tc -= rhs.tc; + tailCorrection -= rhs.tailCorrection; real -= rhs.real; recip -= rhs.recip; self -= rhs.self; @@ -160,12 +143,11 @@ inline Energy& Energy::operator-=(Energy const& rhs) return *this; } -inline Energy& Energy::operator+=(Energy const& rhs) -{ +inline Energy &Energy::operator+=(Energy const &rhs) { inter += rhs.inter; intraBond += rhs.intraBond; intraNonbond += rhs.intraNonbond; - tc += rhs.tc; + tailCorrection += rhs.tailCorrection; real += rhs.real; recip += rhs.recip; self += rhs.self; @@ -176,12 +158,11 @@ inline Energy& Energy::operator+=(Energy const& rhs) return *this; } -inline Energy& Energy::operator*=(double const& rhs) -{ +inline Energy &Energy::operator*=(double const &rhs) { inter *= rhs; intraBond *= rhs; intraNonbond *= rhs; - tc *= rhs; + tailCorrection *= rhs; real *= rhs; recip *= rhs; self *= rhs; @@ -192,38 +173,31 @@ inline Energy& Energy::operator*=(double const& rhs) return *this; } -class Virial -{ +class Virial { public: - Virial() - { - Zero(); - } + Virial() { Zero(); } - //VALUE SETTERS - double Total() - { + // VALUE SETTERS + double Total() { TotalElect(); - total = inter + tc + real + recip + self + correction; + total = inter + tailCorrection + real + recip + self + correction; for (int i = 0; i < 3; i++) { for (int j = 0; j < 3; j++) { - totalTens[i][j] = interTens[i][j] + realTens[i][j] + recipTens[i][j] + - corrTens[i][j]; + totalTens[i][j] = + interTens[i][j] + realTens[i][j] + recipTens[i][j] + corrTens[i][j]; } } return total; } - double TotalElect() - { + double TotalElect() { totalElect = real + recip + self + correction; return totalElect; } - void Zero() - { + void Zero() { inter = 0.0; - tc = 0.0; + tailCorrection = 0.0; real = 0.0; recip = 0.0; self = 0.0; @@ -234,18 +208,17 @@ class Virial for (int j = 0; j < 3; j++) { totalTens[i][j] = 0.0; interTens[i][j] = 0.0; - realTens[i][j] = 0.0; + realTens[i][j] = 0.0; recipTens[i][j] = 0.0; - corrTens[i][j] = 0.0; + corrTens[i][j] = 0.0; } } } - //OPERATORS - Virial& operator-=(Virial const& rhs) - { + // OPERATORS + Virial &operator-=(Virial const &rhs) { inter -= rhs.inter; - tc -= rhs.tc; + tailCorrection -= rhs.tailCorrection; real -= rhs.real; recip -= rhs.recip; self -= rhs.self; @@ -257,20 +230,18 @@ class Virial for (int j = 0; j < 3; j++) { totalTens[i][j] -= rhs.totalTens[i][j]; interTens[i][j] -= rhs.interTens[i][j]; - realTens[i][j] -= rhs.realTens[i][j]; + realTens[i][j] -= rhs.realTens[i][j]; recipTens[i][j] -= rhs.recipTens[i][j]; - corrTens[i][j] -= rhs.corrTens[i][j]; + corrTens[i][j] -= rhs.corrTens[i][j]; } } return *this; } - - Virial& operator+=(Virial const& rhs) - { + Virial &operator+=(Virial const &rhs) { inter += rhs.inter; - tc += rhs.tc; + tailCorrection += rhs.tailCorrection; real += rhs.real; recip += rhs.recip; self += rhs.self; @@ -282,30 +253,27 @@ class Virial for (int j = 0; j < 3; j++) { totalTens[i][j] += rhs.totalTens[i][j]; interTens[i][j] += rhs.interTens[i][j]; - realTens[i][j] += rhs.realTens[i][j]; + realTens[i][j] += rhs.realTens[i][j]; recipTens[i][j] += rhs.recipTens[i][j]; - corrTens[i][j] += rhs.corrTens[i][j]; + corrTens[i][j] += rhs.corrTens[i][j]; } } return *this; } - Virial& operator-=(Intermolecular const& rhs) - { + Virial &operator-=(Intermolecular const &rhs) { inter -= rhs.virial; return *this; } - Virial& operator+=(Intermolecular const& rhs) - { + Virial &operator+=(Intermolecular const &rhs) { inter += rhs.virial; return *this; } - //For accounting for dimensionality - Virial& operator=(Virial const& rhs) - { + // For accounting for dimensionality + Virial &operator=(Virial const &rhs) { inter = rhs.inter; - tc = rhs.tc; + tailCorrection = rhs.tailCorrection; real = rhs.real; recip = rhs.recip; self = rhs.self; @@ -317,19 +285,18 @@ class Virial for (int j = 0; j < 3; j++) { totalTens[i][j] = rhs.totalTens[i][j]; interTens[i][j] = rhs.interTens[i][j]; - realTens[i][j] = rhs.realTens[i][j]; + realTens[i][j] = rhs.realTens[i][j]; recipTens[i][j] = rhs.recipTens[i][j]; - corrTens[i][j] = rhs.corrTens[i][j]; + corrTens[i][j] = rhs.corrTens[i][j]; } } return *this; } - Virial& operator/=(const double rhs) - { + Virial &operator/=(const double rhs) { inter /= rhs; - tc /= rhs; + tailCorrection /= rhs; real /= rhs; recip /= rhs; self /= rhs; @@ -341,47 +308,42 @@ class Virial for (int j = 0; j < 3; j++) { totalTens[i][j] /= rhs; interTens[i][j] /= rhs; - realTens[i][j] /= rhs; + realTens[i][j] /= rhs; recipTens[i][j] /= rhs; - corrTens[i][j] /= rhs; + corrTens[i][j] /= rhs; } } return *this; } -//private: - //MEMBERS - double inter, tc, real, recip, self, correction, totalElect, total; - //Store the pressure tensor + // private: + // MEMBERS + double inter, tailCorrection, real, recip, self, correction, totalElect, + total; + // Store the pressure tensor double interTens[3][3], realTens[3][3], recipTens[3][3], totalTens[3][3], - corrTens[3][3]; + corrTens[3][3]; }; - -class SystemPotential -{ +class SystemPotential { public: void Zero(); double Total(); - bool ComparePotentials(SystemPotential & other); - void Add(const uint b, Intermolecular const& rhs) - { + bool ComparePotentials(SystemPotential &other); + void Add(const uint b, Intermolecular const &rhs) { boxVirial[b] += rhs; boxEnergy[b] += rhs; } - void Add(const uint b, Energy const& en, Virial vir) - { + void Add(const uint b, Energy const &en, Virial vir) { boxVirial[b] += vir; boxEnergy[b] += en; } - void Sub(const uint b, Energy const& en, Virial vir) - { + void Sub(const uint b, Energy const &en, Virial vir) { boxVirial[b] -= vir; boxEnergy[b] -= en; } - SystemPotential& operator=(SystemPotential const& rhs) - { + SystemPotential &operator=(SystemPotential const &rhs) { for (uint b = 0; b < BOX_TOTAL; b++) { boxVirial[b] = rhs.boxVirial[b]; boxEnergy[b] = rhs.boxEnergy[b]; @@ -390,8 +352,7 @@ class SystemPotential totalVirial = rhs.totalVirial; return *this; } - SystemPotential& operator+=(SystemPotential const& rhs) - { + SystemPotential &operator+=(SystemPotential const &rhs) { for (uint b = 0; b < BOX_TOTAL; b++) { boxVirial[b] += rhs.boxVirial[b]; boxEnergy[b] += rhs.boxEnergy[b]; @@ -399,8 +360,7 @@ class SystemPotential Total(); return *this; } - SystemPotential& operator-=(SystemPotential const& rhs) - { + SystemPotential &operator-=(SystemPotential const &rhs) { for (uint b = 0; b < BOX_TOTAL; b++) Add(b, rhs.boxEnergy[b], rhs.boxVirial[b]); Total(); @@ -411,8 +371,7 @@ class SystemPotential Energy boxEnergy[BOX_TOTAL], totalEnergy; }; -inline void SystemPotential::Zero() -{ +inline void SystemPotential::Zero() { for (uint b = 0; b < BOX_TOTAL; b++) { boxEnergy[b].Zero(); boxVirial[b].Zero(); @@ -421,8 +380,7 @@ inline void SystemPotential::Zero() totalVirial.Zero(); } -inline double SystemPotential::Total() -{ +inline double SystemPotential::Total() { totalEnergy.Zero(); totalVirial.Zero(); for (uint b = 0; b < BOX_TOTAL; b++) { @@ -437,73 +395,146 @@ inline double SystemPotential::Total() return totalEnergy.total; } -inline bool SystemPotential::ComparePotentials(SystemPotential & other) -{ +inline bool SystemPotential::ComparePotentials(SystemPotential &other) { std::cout.precision(17); bool returnVal = true; - if(totalEnergy.inter != other.totalEnergy.inter) { - std::cout << "my inter : " << totalEnergy.inter << "other inter : " << other.totalEnergy.inter << std::endl; - std::cout << "difference : " << totalEnergy.inter - other.totalEnergy.inter << std::endl; + if (totalEnergy.inter != other.totalEnergy.inter) { + std::cout << "my inter: " << totalEnergy.inter + << " other inter: " << other.totalEnergy.inter << std::endl; + std::cout << "difference: " << totalEnergy.inter - other.totalEnergy.inter + << std::endl; returnVal = false; } - if(totalEnergy.intraBond != other.totalEnergy.intraBond) { - std::cout << "my intraBond : " << totalEnergy.intraBond << "other intraBond : " << other.totalEnergy.intraBond << std::endl; - std::cout << "difference : " << totalEnergy.intraBond - other.totalEnergy.intraBond << std::endl; + if (totalEnergy.intraBond != other.totalEnergy.intraBond) { + std::cout << "my intraBond: " << totalEnergy.intraBond + << " other intraBond: " << other.totalEnergy.intraBond + << std::endl; + std::cout << "difference: " + << totalEnergy.intraBond - other.totalEnergy.intraBond + << std::endl; returnVal = false; } - if(totalEnergy.intraNonbond != other.totalEnergy.intraNonbond) { - std::cout << "my intraNonbond : " << totalEnergy.intraNonbond << "other intraNonbond : " << other.totalEnergy.intraNonbond << std::endl; - std::cout << "difference : " << totalEnergy.intraNonbond - other.totalEnergy.intraNonbond << std::endl; + if (totalEnergy.intraNonbond != other.totalEnergy.intraNonbond) { + std::cout << "my intraNonbond: " << totalEnergy.intraNonbond + << " other intraNonbond: " << other.totalEnergy.intraNonbond + << std::endl; + std::cout << "difference: " + << totalEnergy.intraNonbond - other.totalEnergy.intraNonbond + << std::endl; returnVal = false; } - if(totalEnergy.tc != other.totalEnergy.tc) { - std::cout << "my tc : " << totalEnergy.tc << "other tc : " << other.totalEnergy.tc << std::endl; - std::cout << "difference : " << totalEnergy.tc - other.totalEnergy.tc << std::endl; + if (totalEnergy.tailCorrection != other.totalEnergy.tailCorrection) { + std::cout << "my LRC: " << totalEnergy.tailCorrection + << " other LRC: " << other.totalEnergy.tailCorrection + << std::endl; + std::cout << "difference: " + << totalEnergy.tailCorrection - other.totalEnergy.tailCorrection + << std::endl; returnVal = false; } - if(totalEnergy.real != other.totalEnergy.real) { - std::cout << "my real : " << totalEnergy.real << "other real : " << other.totalEnergy.real << std::endl; - std::cout << "difference : " << totalEnergy.real - other.totalEnergy.real << std::endl; + if (totalEnergy.real != other.totalEnergy.real) { + std::cout << "my real: " << totalEnergy.real + << " other real: " << other.totalEnergy.real << std::endl; + std::cout << "difference: " << totalEnergy.real - other.totalEnergy.real + << std::endl; returnVal = false; } - if(totalEnergy.recip != other.totalEnergy.recip) { - std::cout << "my recip : " << totalEnergy.recip << "other recip : " << other.totalEnergy.recip << std::endl; - std::cout << "difference : " << totalEnergy.recip - other.totalEnergy.recip << std::endl; + if (totalEnergy.recip != other.totalEnergy.recip) { + std::cout << "my recip: " << totalEnergy.recip + << " other recip: " << other.totalEnergy.recip << std::endl; + std::cout << "difference: " << totalEnergy.recip - other.totalEnergy.recip + << std::endl; returnVal = false; } - if(totalEnergy.self != other.totalEnergy.self) { - std::cout << "my self : " << totalEnergy.self << "other self : " << other.totalEnergy.self << std::endl; - std::cout << "difference : " << totalEnergy.self - other.totalEnergy.self << std::endl; + if (totalEnergy.intraNonbond != other.totalEnergy.intraNonbond) { + std::cout << "my intraNonbond: " << totalEnergy.intraNonbond + << " other intraNonbond: " << other.totalEnergy.intraNonbond + << std::endl; + std::cout << "difference: " + << totalEnergy.intraNonbond - other.totalEnergy.intraNonbond + << std::endl; returnVal = false; } - if(totalEnergy.correction != other.totalEnergy.correction) { - std::cout << "my correction : " << totalEnergy.correction << "other correction : " << other.totalEnergy.correction << std::endl; - std::cout << "difference : " << totalEnergy.correction - other.totalEnergy.correction << std::endl; + if (totalEnergy.tailCorrection != other.totalEnergy.tailCorrection) { + std::cout << "my LRC: " << totalEnergy.tailCorrection + << " other LRC: " << other.totalEnergy.tailCorrection + << std::endl; + std::cout << "difference: " + << totalEnergy.tailCorrection - other.totalEnergy.tailCorrection + << std::endl; returnVal = false; } - if(totalEnergy.totalElect != other.totalEnergy.totalElect) { - std::cout << "my totalElect : " << totalEnergy.totalElect << "other totalElect : " << other.totalEnergy.totalElect << std::endl; - std::cout << "difference : " << totalEnergy.totalElect - other.totalEnergy.totalElect << std::endl; + if (totalEnergy.totalElect != other.totalEnergy.totalElect) { + std::cout << "my totalElect: " << totalEnergy.totalElect + << " other totalElect: " << other.totalEnergy.totalElect + << std::endl; + std::cout << "difference: " + << totalEnergy.totalElect - other.totalEnergy.totalElect + << std::endl; + if (totalEnergy.real != other.totalEnergy.real) { + std::cout << "my real: " << totalEnergy.real + << " other real: " << other.totalEnergy.real << std::endl; + std::cout << "difference: " << totalEnergy.real - other.totalEnergy.real + << std::endl; + } + if (totalEnergy.recip != other.totalEnergy.recip) { + std::cout << "my recip: " << totalEnergy.recip + << " other recip: " << other.totalEnergy.recip << std::endl; + std::cout << "difference: " << totalEnergy.recip - other.totalEnergy.recip + << std::endl; + } + if (totalEnergy.self != other.totalEnergy.self) { + std::cout << "my self: " << totalEnergy.self + << " other self: " << other.totalEnergy.self << std::endl; + std::cout << "difference: " << totalEnergy.self - other.totalEnergy.self + << std::endl; + } + if (totalEnergy.correction != other.totalEnergy.correction) { + std::cout << "my correction: " << totalEnergy.correction + << " other correction: " << other.totalEnergy.correction + << std::endl; + std::cout << "difference: " + << totalEnergy.correction - other.totalEnergy.correction + << std::endl; + } returnVal = false; } - if(totalEnergy.total != other.totalEnergy.total) { - std::cout << "my total : " << totalEnergy.total << "other total : " << other.totalEnergy.total << std::endl; - std::cout << "difference : " << totalEnergy.total - other.totalEnergy.total << std::endl; + if (totalEnergy.total != other.totalEnergy.total) { + std::cout << "my total: " << totalEnergy.total + << " other total: " << other.totalEnergy.total << std::endl; + std::cout << "difference: " << totalEnergy.total - other.totalEnergy.total + << std::endl; returnVal = false; } return returnVal; - } #ifndef NDEBUG -inline std::ostream& operator << (std::ostream& out, const Energy& en) -{ - out << "Total: " << en.total << " Inter: " << en.inter - << " IntraB: " << en.intraBond << " IntraNB: " - << en.intraNonbond << '\n'; +inline std::ostream &operator<<(std::ostream &out, Energy &en) { + // Save existing settings for the ostream + std::streamsize ss = out.precision(); + std::ios_base::fmtflags ff = out.flags(); + + en.Total(); + en.TotalElect(); + + out << std::setprecision(6) << std::fixed; + out << "\tTotal: " << en.total << " IntraB: " << en.intraBond + << " IntraNB: " << en.intraNonbond << " Inter: " << en.inter + << " LRC: " << en.tailCorrection; + if (en.totalElect != 0.0) { + out << std::endl + << "\tTotal Electric: " << en.totalElect << " Real: " << en.real + << " Recip: " << en.recip << " Self: " << en.self + << " Correction: " << en.correction; + } + + // Restore ostream settings to prior value + out.precision(ss); + out.flags(ff); return out; } #endif -#endif +#endif /*ENERGY_TYPES_H*/ diff --git a/src/EnsemblePreprocessor.h b/src/EnsemblePreprocessor.h index 0fe120096..de2dc9e59 100644 --- a/src/EnsemblePreprocessor.h +++ b/src/EnsemblePreprocessor.h @@ -1,33 +1,32 @@ -/******************************************************************************* -GPU OPTIMIZED MONTE CARLO (GOMC) 2.70 -Copyright (C) 2018 GOMC Group -A copy of the GNU General Public License can be found in the COPYRIGHT.txt -along with this program, also can be found at . -********************************************************************************/ +/****************************************************************************** +GPU OPTIMIZED MONTE CARLO (GOMC) Copyright (C) GOMC Group +A copy of the MIT License can be found in License.txt with this program or at +. +******************************************************************************/ #ifndef ENSEMBLE_PREPROCESSOR_H #define ENSEMBLE_PREPROCESSOR_H -//Value table of ensembles, for preprocessor conditionals +// Value table of ensembles, for preprocessor conditionals #define NVT 1 #define GEMC 2 #define GCMC 3 #define NPT 4 #ifndef ENSEMBLE -//The choice of ensemble. +// The choice of ensemble. #define ENSEMBLE GCMC #endif -//Ensemble specific defines, such as what data members are variable +// Ensemble specific defines, such as what data members are variable //... will be used later to decide what moves to include. #if ENSEMBLE == GEMC #define VARIABLE_PARTICLE_NUMBER #define VARIABLE_VOLUME #define VARIABLE_DENSITY #define BOX_TOTAL 2 -//Do not do vol. trans. if molecule is over the boundary -//Towhee does this for volume transfers -//#define NO_VOL_TRANS_IF_OVER_PERIODIC_BOUND +// Do not do vol. trans. if molecule is over the boundary +// Towhee does this for volume transfers +// #define NO_VOL_TRANS_IF_OVER_PERIODIC_BOUND #elif ENSEMBLE == GCMC #define VARIABLE_PARTICLE_NUMBER #define VARIABLE_DENSITY @@ -42,15 +41,9 @@ along with this program, also can be found at . #define BOX_TOTAL 1 #endif -// Get GCC version -// 9.3.0 will become 90300 here -#define GCC_VERSION (__GNUC__ * 10000 \ - + __GNUC_MINOR__ * 100 \ - + __GNUC_PATCHLEVEL__) - // Error flags namespace errors { - const int READ_ERROR = -1; +const int READ_ERROR = -1; } #endif /*ENSEMBLE_PREPROCESSOR_H*/ diff --git a/src/Ewald.cpp b/src/Ewald.cpp index fa091d8b6..4031fb8c7 100644 --- a/src/Ewald.cpp +++ b/src/Ewald.cpp @@ -1,24 +1,25 @@ -/******************************************************************************* -GPU OPTIMIZED MONTE CARLO (GOMC) 2.70 -Copyright (C) 2018 GOMC Group -A copy of the GNU General Public License can be found in the COPYRIGHT.txt -along with this program, also can be found at . -********************************************************************************/ +/****************************************************************************** +GPU OPTIMIZED MONTE CARLO (GOMC) Copyright (C) GOMC Group +A copy of the MIT License can be found in License.txt with this program or at +. +******************************************************************************/ #include "Ewald.h" + +#include + +#include "BasicTypes.h" //uint +#include "BoxDimensions.h" #include "CalculateEnergy.h" -#include "EnergyTypes.h" //Energy structs -#include "EnsemblePreprocessor.h" //Flags -#include "BasicTypes.h" //uint -#include "System.h" //For init -#include "StaticVals.h" //For init -#include "Forcefield.h" -#include "MoleculeKind.h" #include "Coordinates.h" -#include "BoxDimensions.h" -#include "TrialMol.h" +#include "EnergyTypes.h" //Energy structs +#include "EnsemblePreprocessor.h" //Flags +#include "Forcefield.h" #include "GeomLib.h" +#include "MoleculeKind.h" #include "NumLib.h" -#include +#include "StaticVals.h" //For init +#include "System.h" //For init +#include "TrialMol.h" #ifdef GOMC_CUDA #include "CalculateEwaldCUDAKernel.cuh" #include "CalculateForceCUDAKernel.cuh" @@ -37,16 +38,15 @@ along with this program, also can be found at . using namespace geom; -Ewald::Ewald(StaticVals & stat, System & sys) : - ff(stat.forcefield), mols(stat.mol), currentCoords(sys.coordinates), +Ewald::Ewald(StaticVals &stat, System &sys) + : ff(stat.forcefield), mols(stat.mol), currentCoords(sys.coordinates), #ifdef VARIABLE_PARTICLE_NUMBER - molLookup(sys.molLookup), + molLookup(sys.molLookup), #else - molLookup(stat.molLookup), + molLookup(stat.molLookup), #endif - currentAxes(sys.boxDimRef), - currentCOM(sys.com), sysPotRef(sys.potential), lambdaRef(sys.lambdaRef) -{ + currentAxes(sys.boxDimRef), currentCOM(sys.com), sysPotRef(sys.potential), + lambdaRef(sys.lambdaRef) { ewald = false; electrostatic = false; alpha = 0.0; @@ -55,9 +55,8 @@ Ewald::Ewald(StaticVals & stat, System & sys) : multiParticleEnabled = stat.multiParticleEnabled; } -Ewald::~Ewald() -{ - if(ff.ewald) { +Ewald::~Ewald() { + if (ff.ewald) { #ifdef GOMC_CUDA DestroyEwaldCUDAVars(ff.particles->getCUDAVars()); #endif @@ -98,15 +97,14 @@ Ewald::~Ewald() } } -void Ewald::Init() -{ - for(uint m = 0; m < mols.count; ++m) { - const MoleculeKind& molKind = mols.GetKind(m); - for(uint a = 0; a < molKind.NumAtoms(); ++a) { +void Ewald::Init() { + for (uint m = 0; m < mols.count; ++m) { + const MoleculeKind &molKind = mols.GetKind(m); + for (uint a = 0; a < molKind.NumAtoms(); ++a) { particleKind.push_back(molKind.AtomKind(a)); particleMol.push_back(m); particleCharge.push_back(molKind.AtomCharge(a)); - if(std::abs(molKind.AtomCharge(a)) < 0.000000001) { + if (std::abs(molKind.AtomCharge(a)) < 0.000000001) { particleHasNoCharge.push_back(true); } else { particleHasNoCharge.push_back(false); @@ -118,57 +116,56 @@ void Ewald::Init() startMol.resize(currentCoords.Count()); lengthMol.resize(currentCoords.Count()); - for(int atom = 0; atom < (int) currentCoords.Count(); atom++) { + for (int atom = 0; atom < (int)currentCoords.Count(); atom++) { startMol[atom] = mols.MolStart(particleMol[atom]); lengthMol[atom] = mols.MolLength(particleMol[atom]); } AllocMem(); - //initialize K vectors and reciprocal terms + // initialize K vectors and reciprocal terms UpdateVectorsAndRecipTerms(true); } -void Ewald::UpdateVectorsAndRecipTerms(bool output) -{ +void Ewald::UpdateVectorsAndRecipTerms(bool output) { for (uint b = 0; b < BOXES_WITH_U_NB; ++b) { RecipInit(b, currentAxes); BoxReciprocalSetup(b, currentCoords); SetRecipRef(b); - if(output) { - printf("Box: %d, RecipVectors: %6d, kmax: %d\n", b, imageSize[b], kmax[b]); + if (output) { + printf("Box: %d, RecipVectors: %6d, kmax: %d\n", b, imageSize[b], + kmax[b]); } } } -void Ewald::AllocMem() -{ - //get size of image using defined Kmax - //Allocate Memory +void Ewald::AllocMem() { + // get size of image using defined Kmax + // Allocate Memory kmax = new uint[BOXES_WITH_U_NB]; imageSize = new uint[BOXES_WITH_U_NB]; imageSizeRef = new uint[BOXES_WITH_U_NB]; - sumRnew = new double*[BOXES_WITH_U_NB]; - sumInew = new double*[BOXES_WITH_U_NB]; - sumRref = new double*[BOXES_WITH_U_NB]; - sumIref = new double*[BOXES_WITH_U_NB]; - kx = new double*[BOXES_WITH_U_NB]; - ky = new double*[BOXES_WITH_U_NB]; - kz = new double*[BOXES_WITH_U_NB]; - hsqr = new double*[BOXES_WITH_U_NB]; - prefact = new double*[BOXES_WITH_U_NB]; - kxRef = new double*[BOXES_WITH_U_NB]; - kyRef = new double*[BOXES_WITH_U_NB]; - kzRef = new double*[BOXES_WITH_U_NB]; - hsqrRef = new double*[BOXES_WITH_U_NB]; - prefactRef = new double*[BOXES_WITH_U_NB]; - - for(uint b = 0; b < BOXES_WITH_U_NB; b++) { + sumRnew = new double *[BOXES_WITH_U_NB]; + sumInew = new double *[BOXES_WITH_U_NB]; + sumRref = new double *[BOXES_WITH_U_NB]; + sumIref = new double *[BOXES_WITH_U_NB]; + kx = new double *[BOXES_WITH_U_NB]; + ky = new double *[BOXES_WITH_U_NB]; + kz = new double *[BOXES_WITH_U_NB]; + hsqr = new double *[BOXES_WITH_U_NB]; + prefact = new double *[BOXES_WITH_U_NB]; + kxRef = new double *[BOXES_WITH_U_NB]; + kyRef = new double *[BOXES_WITH_U_NB]; + kzRef = new double *[BOXES_WITH_U_NB]; + hsqrRef = new double *[BOXES_WITH_U_NB]; + prefactRef = new double *[BOXES_WITH_U_NB]; + + for (uint b = 0; b < BOXES_WITH_U_NB; b++) { RecipCountInit(b, currentAxes); } - //25% larger than original box size, reserved for image size change + // 25% larger than original box size, reserved for image size change imageTotal = findLargeImage(); - for(uint b = 0; b < BOXES_WITH_U_NB; b++) { + for (uint b = 0; b < BOXES_WITH_U_NB; b++) { kx[b] = new double[imageTotal]; ky[b] = new double[imageTotal]; kz[b] = new double[imageTotal]; @@ -190,12 +187,10 @@ void Ewald::AllocMem() #endif } - -//calculate reciprocal terms for a box. Should be called only at -//the start of the simulation to initialize the settings and when -//testing a change in box dimensions, such as a volume transfer. -void Ewald::BoxReciprocalSetup(uint box, XYZArray const& molCoords) -{ +// calculate reciprocal terms for a box. Should be called only at +// the start of the simulation to initialize the settings and when +// testing a change in box dimensions, such as a volume transfer. +void Ewald::BoxReciprocalSetup(uint box, XYZArray const &molCoords) { if (box < BOXES_WITH_U_NB) { GOMC_EVENT_START(1, GomcProfileEvent::RECIP_BOX_SETUP); MoleculeLookup::box_iterator end = molLookup.BoxEnd(box); @@ -204,8 +199,8 @@ void Ewald::BoxReciprocalSetup(uint box, XYZArray const& molCoords) #ifdef GOMC_CUDA int numberOfAtoms = 0, i = 0; - for(int k = 0; k < (int) mols.GetKindsCount(); k++) { - MoleculeKind const& thisKind = mols.kinds[k]; + for (int k = 0; k < (int)mols.GetKindsCount(); k++) { + MoleculeKind const &thisKind = mols.kinds[k]; numberOfAtoms += thisKind.NumAtoms() * molLookup.NumKindInBox(k, box); } @@ -213,7 +208,7 @@ void Ewald::BoxReciprocalSetup(uint box, XYZArray const& molCoords) std::vector chargeBox; while (thisMol != end) { - MoleculeKind const& thisKind = mols.GetKind(*thisMol); + MoleculeKind const &thisKind = mols.GetKind(*thisMol); double lambdaCoef = GetLambdaCoef(*thisMol, box); for (uint j = 0; j < thisKind.NumAtoms(); j++) { thisBoxCoords.Set(i, molCoords[mols.MolStart(*thisMol) + j]); @@ -222,40 +217,44 @@ void Ewald::BoxReciprocalSetup(uint box, XYZArray const& molCoords) } thisMol++; } - CallBoxReciprocalSetupGPU(ff.particles->getCUDAVars(), - thisBoxCoords, kx[box], ky[box], kz[box], - chargeBox, imageSize[box], sumRnew[box], - sumInew[box], prefact[box], hsqr[box], - currentEnergyRecip[box], box); + CallBoxReciprocalSetupGPU( + ff.particles->getCUDAVars(), thisBoxCoords, kx[box], ky[box], kz[box], + chargeBox, imageSize[box], sumRnew[box], sumInew[box], prefact[box], + hsqr[box], currentEnergyRecip[box], box); #else #ifdef _OPENMP - #pragma omp parallel default(none) shared(box) -#endif +#pragma omp parallel sections default(none) shared(box) { +#pragma omp section std::memset(sumRnew[box], 0.0, sizeof(double) * imageSize[box]); +#pragma omp section std::memset(sumInew[box], 0.0, sizeof(double) * imageSize[box]); } +#else + std::memset(sumRnew[box], 0.0, sizeof(double) * imageSize[box]); + std::memset(sumInew[box], 0.0, sizeof(double) * imageSize[box]); +#endif while (thisMol != end) { - MoleculeKind const& thisKind = mols.GetKind(*thisMol); + MoleculeKind const &thisKind = mols.GetKind(*thisMol); double lambdaCoef = GetLambdaCoef(*thisMol, box); uint start = mols.MolStart(*thisMol); #ifdef _OPENMP - #pragma omp parallel for default(none) shared(box, lambdaCoef, molCoords, \ - start, thisKind) +#pragma omp parallel for default(none) \ + shared(box, lambdaCoef, molCoords, start, thisKind) #endif - for (int i = 0; i < (int) imageSize[box]; i++) { + for (int i = 0; i < (int)imageSize[box]; i++) { double sumReal = 0.0; double sumImaginary = 0.0; for (uint j = 0; j < thisKind.NumAtoms(); j++) { unsigned long currentAtom = start + j; - if(particleHasNoCharge[currentAtom]) { + if (particleHasNoCharge[currentAtom]) { continue; } - double dotProduct = Dot(currentAtom, kx[box][i], ky[box][i], - kz[box][i], molCoords); + double dotProduct = + Dot(currentAtom, kx[box][i], ky[box][i], kz[box][i], molCoords); // TODO: sincos() can be used to optimize (GNU compiler only) // Windows doesn't have sincos() function and @@ -263,7 +262,7 @@ void Ewald::BoxReciprocalSetup(uint box, XYZArray const& molCoords) sumReal += (thisKind.AtomCharge(j) * cos(dotProduct)); sumImaginary += (thisKind.AtomCharge(j) * sin(dotProduct)); } - //we assume all atom charges are scaled with lambda + // we assume all atom charges are scaled with lambda sumRnew[box][i] += (lambdaCoef * sumReal); sumInew[box][i] += (lambdaCoef * sumImaginary); } @@ -274,14 +273,12 @@ void Ewald::BoxReciprocalSetup(uint box, XYZArray const& molCoords) } } - -//Calculate reciprocal terms for a box, when an updated value is needed -//because the number and location of molecules could have changed since -//the volume was set. Examples include MultiParticle and Molecule Exchange -//moves. For these calls, we need to use the Reference settings, since -//these hold the information for the current box dimensions. -void Ewald::BoxReciprocalSums(uint box, XYZArray const& molCoords) -{ +// Calculate reciprocal terms for a box, when an updated value is needed +// because the number and location of molecules could have changed since +// the volume was set. Examples include MultiParticle and Molecule Exchange +// moves. For these calls, we need to use the Reference settings, since +// these hold the information for the current box dimensions. +void Ewald::BoxReciprocalSums(uint box, XYZArray const &molCoords) { if (box < BOXES_WITH_U_NB) { GOMC_EVENT_START(1, GomcProfileEvent::RECIP_BOX_SETUP); MoleculeLookup::box_iterator thisMol = molLookup.BoxBegin(box); @@ -289,9 +286,9 @@ void Ewald::BoxReciprocalSums(uint box, XYZArray const& molCoords) #ifdef GOMC_CUDA int numberOfAtoms = 0, i = 0; - - for(int k = 0; k < (int) mols.GetKindsCount(); k++) { - MoleculeKind const& thisKind = mols.kinds[k]; + + for (int k = 0; k < (int)mols.GetKindsCount(); k++) { + MoleculeKind const &thisKind = mols.kinds[k]; numberOfAtoms += thisKind.NumAtoms() * molLookup.NumKindInBox(k, box); } @@ -299,7 +296,7 @@ void Ewald::BoxReciprocalSums(uint box, XYZArray const& molCoords) std::vector chargeBox; while (thisMol != end) { - MoleculeKind const& thisKind = mols.GetKind(*thisMol); + MoleculeKind const &thisKind = mols.GetKind(*thisMol); double lambdaCoef = GetLambdaCoef(*thisMol, box); for (uint j = 0; j < thisKind.NumAtoms(); j++) { thisBoxCoords.Set(i, molCoords[mols.MolStart(*thisMol) + j]); @@ -313,29 +310,34 @@ void Ewald::BoxReciprocalSums(uint box, XYZArray const& molCoords) sumInew[box], currentEnergyRecip[box], box); #else #ifdef _OPENMP - #pragma omp parallel default(none) shared(box) -#endif +#pragma omp parallel sections default(none) shared(box) { +#pragma omp section std::memset(sumRnew[box], 0.0, sizeof(double) * imageSizeRef[box]); +#pragma omp section std::memset(sumInew[box], 0.0, sizeof(double) * imageSizeRef[box]); } +#else + std::memset(sumRnew[box], 0.0, sizeof(double) * imageSizeRef[box]); + std::memset(sumInew[box], 0.0, sizeof(double) * imageSizeRef[box]); +#endif while (thisMol != end) { - MoleculeKind const& thisKind = mols.GetKind(*thisMol); + MoleculeKind const &thisKind = mols.GetKind(*thisMol); double lambdaCoef = GetLambdaCoef(*thisMol, box); uint startAtom = mols.MolStart(*thisMol); #ifdef _OPENMP - #pragma omp parallel for default(none) shared(box, lambdaCoef, molCoords, \ - startAtom, thisKind) +#pragma omp parallel for default(none) \ + shared(box, lambdaCoef, molCoords, startAtom, thisKind) #endif - for (int i = 0; i < (int) imageSizeRef[box]; i++) { + for (int i = 0; i < (int)imageSizeRef[box]; i++) { double sumReal = 0.0; double sumImaginary = 0.0; for (uint j = 0; j < thisKind.NumAtoms(); j++) { unsigned long currentAtom = startAtom + j; - if(particleHasNoCharge[currentAtom]) { + if (particleHasNoCharge[currentAtom]) { continue; } double dotProduct = Dot(currentAtom, kxRef[box][i], kyRef[box][i], @@ -347,7 +349,7 @@ void Ewald::BoxReciprocalSums(uint box, XYZArray const& molCoords) sumReal += (thisKind.AtomCharge(j) * cos(dotProduct)); sumImaginary += (thisKind.AtomCharge(j) * sin(dotProduct)); } - //we assume all atom charges are scaled with lambda + // we assume all atom charges are scaled with lambda sumRnew[box][i] += (lambdaCoef * sumReal); sumInew[box][i] += (lambdaCoef * sumImaginary); } @@ -358,22 +360,23 @@ void Ewald::BoxReciprocalSums(uint box, XYZArray const& molCoords) } } - -//Calculate reciprocal energy for a box. This function is called for two reasons: +// Calculate reciprocal energy for a box. This function is called for two +// reasons: // 1. During a volume move, we call this function to total the sums for the new -// volume. For these calls, need to total the sums with the new volume settings. -// 2. During a Molecule Exchange or MultiParticle move, we need to recompute these +// volume. For these calls, need to total the sums with the new volume +// settings. +// 2. During a Molecule Exchange or MultiParticle move, we need to recompute +// these // sums for the current volume, since the number and location of molecules // could have changed since the volume was set. For these calls, we need to -// use the Reference settings, since these hold the information for the current -// box dimensions. Also called at the start of the simulation, after the -// Reference volume parameters have been set. -double Ewald::BoxReciprocal(uint box, bool isNewVolume) const -{ +// use the Reference settings, since these hold the information for the +// current box dimensions. Also called at the start of the simulation, after +// the Reference volume parameters have been set. +double Ewald::BoxReciprocal(uint box, bool isNewVolume) const { double energyRecip = 0.0; if (box < BOXES_WITH_U_NB) { - //GOMC_EVENT_START(1, GomcProfileEvent::RECIP_BOX_ENERGY); + // GOMC_EVENT_START(1, GomcProfileEvent::RECIP_BOX_ENERGY); #ifdef GOMC_CUDA return currentEnergyRecip[box]; #else @@ -387,58 +390,50 @@ double Ewald::BoxReciprocal(uint box, bool isNewVolume) const imageSzVal = static_cast(imageSizeRef[box]); } #ifdef _OPENMP - #pragma omp parallel for default(none) shared(box, imageSzVal, prefactPtr) \ - reduction(+:energyRecip) +#pragma omp parallel for default(none) shared(box, imageSzVal, prefactPtr) \ + reduction(+ : energyRecip) #endif for (int i = 0; i < imageSzVal; i++) { - energyRecip += (( sumRnew[box][i] * sumRnew[box][i] + - sumInew[box][i] * sumInew[box][i]) * + energyRecip += ((sumRnew[box][i] * sumRnew[box][i] + + sumInew[box][i] * sumInew[box][i]) * prefactPtr[i]); } #endif - //GOMC_EVENT_STOP(1, GomcProfileEvent::RECIP_BOX_ENERGY); + // GOMC_EVENT_STOP(1, GomcProfileEvent::RECIP_BOX_ENERGY); } return energyRecip; } - -//calculate reciprocal term for displacement and rotation move -double Ewald::MolReciprocal(XYZArray const& molCoords, - const uint molIndex, const uint box) -{ +// calculate reciprocal term for displacement and rotation move +double Ewald::MolReciprocal(XYZArray const &molCoords, const uint molIndex, + const uint box) { double energyRecipNew = 0.0; double energyRecipOld = 0.0; if (box < BOXES_WITH_U_NB) { GOMC_EVENT_START(1, GomcProfileEvent::RECIP_MOL_ENERGY); - MoleculeKind const& thisKind = mols.GetKind(molIndex); + MoleculeKind const &thisKind = mols.GetKind(molIndex); uint length = thisKind.NumAtoms(); uint startAtom = mols.MolStart(molIndex); double lambdaCoef = GetLambdaCoef(molIndex, box); #ifdef GOMC_CUDA XYZArray cCoords(length); std::vector MolCharge; - for(uint p = 0; p < length; p++) { + for (uint p = 0; p < length; p++) { cCoords.Set(p, currentCoords[startAtom + p]); MolCharge.push_back(thisKind.AtomCharge(p) * lambdaCoef); } - CallMolReciprocalGPU(ff.particles->getCUDAVars(), - cCoords, molCoords, MolCharge, imageSizeRef[box], - sumRnew[box], sumInew[box], energyRecipNew, box); + CallMolReciprocalGPU(ff.particles->getCUDAVars(), cCoords, molCoords, + MolCharge, imageSizeRef[box], sumRnew[box], + sumInew[box], energyRecipNew, box); #else #ifdef _OPENMP -#if GCC_VERSION >= 90000 - #pragma omp parallel for default(none) shared(lambdaCoef, length, molCoords, \ - startAtom, thisKind, box) \ -reduction(+:energyRecipNew) -#else - #pragma omp parallel for default(none) shared(lambdaCoef, length, molCoords, \ - startAtom, thisKind) \ -reduction(+:energyRecipNew) +#pragma omp parallel for default(none) \ + shared(lambdaCoef, molCoords, startAtom, thisKind) \ + firstprivate(box, length) reduction(+ : energyRecipNew) #endif -#endif - for (int i = 0; i < (int) imageSizeRef[box]; i++) { + for (int i = 0; i < (int)imageSizeRef[box]; i++) { double sumRealNew = 0.0; double sumImaginaryNew = 0.0; double sumRealOld = 0.0; @@ -446,11 +441,13 @@ reduction(+:energyRecipNew) for (uint p = 0; p < length; ++p) { uint currentAtom = startAtom + p; - if(particleHasNoCharge[currentAtom]) { + if (particleHasNoCharge[currentAtom]) { continue; } - double dotProductNew = Dot(p, kxRef[box][i], kyRef[box][i], kzRef[box][i], molCoords); - double dotProductOld = Dot(currentAtom, kxRef[box][i], kyRef[box][i], kzRef[box][i], currentCoords); + double dotProductNew = + Dot(p, kxRef[box][i], kyRef[box][i], kzRef[box][i], molCoords); + double dotProductOld = Dot(currentAtom, kxRef[box][i], kyRef[box][i], + kzRef[box][i], currentCoords); sumRealNew += (thisKind.AtomCharge(p) * cos(dotProductNew)); sumImaginaryNew += (thisKind.AtomCharge(p) * sin(dotProductNew)); @@ -459,13 +456,14 @@ reduction(+:energyRecipNew) sumImaginaryOld += (thisKind.AtomCharge(p) * sin(dotProductOld)); } - sumRnew[box][i] = sumRref[box][i] + lambdaCoef * - (sumRealNew - sumRealOld); - sumInew[box][i] = sumIref[box][i] + lambdaCoef * - (sumImaginaryNew - sumImaginaryOld); + sumRnew[box][i] = + sumRref[box][i] + lambdaCoef * (sumRealNew - sumRealOld); + sumInew[box][i] = + sumIref[box][i] + lambdaCoef * (sumImaginaryNew - sumImaginaryOld); - energyRecipNew += (sumRnew[box][i] * sumRnew[box][i] + sumInew[box][i] - * sumInew[box][i]) * prefactRef[box][i]; + energyRecipNew += (sumRnew[box][i] * sumRnew[box][i] + + sumInew[box][i] * sumInew[box][i]) * + prefactRef[box][i]; } #endif energyRecipOld = sysPotRef.boxEnergy[box].recip; @@ -474,55 +472,44 @@ reduction(+:energyRecipNew) return energyRecipNew - energyRecipOld; } - - -//calculate reciprocal term in destination box for swap move -//No need to scale the charge with lambda, since this function will not be +// calculate reciprocal term in destination box for swap move +// No need to scale the charge with lambda, since this function will not be // called in free energy of NeMTMC -double Ewald::SwapDestRecip(const cbmc::TrialMol &newMol, - const uint box, - const int molIndex) -{ +double Ewald::SwapDestRecip(const cbmc::TrialMol &newMol, const uint box, + const int molIndex) { double energyRecipNew = 0.0; double energyRecipOld = 0.0; if (box < BOXES_WITH_U_NB) { GOMC_EVENT_START(1, GomcProfileEvent::RECIP_SWAP_ENERGY); - MoleculeKind const& thisKind = newMol.GetKind(); + MoleculeKind const &thisKind = newMol.GetKind(); XYZArray molCoords = newMol.GetCoords(); uint length = thisKind.NumAtoms(); #ifdef GOMC_CUDA bool insert = true; std::vector MolCharge; - for(uint p = 0; p < length; p++) { + for (uint p = 0; p < length; p++) { MolCharge.push_back(thisKind.AtomCharge(p)); } - CallSwapReciprocalGPU(ff.particles->getCUDAVars(), - molCoords, MolCharge, imageSizeRef[box], - sumRnew[box], sumInew[box], - insert, energyRecipNew, box); + CallSwapReciprocalGPU(ff.particles->getCUDAVars(), molCoords, MolCharge, + imageSizeRef[box], sumRnew[box], sumInew[box], insert, + energyRecipNew, box); #else uint startAtom = mols.MolStart(molIndex); #ifdef _OPENMP -#if GCC_VERSION >= 90000 - #pragma omp parallel for default(none) shared(length, molCoords, startAtom, \ -thisKind, box) reduction(+:energyRecipNew) -#else - #pragma omp parallel for default(none) shared(length, molCoords, startAtom, \ -thisKind) reduction(+:energyRecipNew) -#endif +#pragma omp parallel for default(none) shared(molCoords, thisKind) \ + reduction(+ : energyRecipNew) firstprivate(length, box, startAtom) #endif - for (int i = 0; i < (int) imageSizeRef[box]; i++) { + for (int i = 0; i < (int)imageSizeRef[box]; i++) { double sumRealNew = 0.0; double sumImaginaryNew = 0.0; for (uint p = 0; p < length; ++p) { - if(particleHasNoCharge[startAtom + p]) { + if (particleHasNoCharge[startAtom + p]) { continue; } - double dotProductNew = Dot(p, kxRef[box][i], - kyRef[box][i], kzRef[box][i], - molCoords); + double dotProductNew = + Dot(p, kxRef[box][i], kyRef[box][i], kzRef[box][i], molCoords); sumRealNew += (thisKind.AtomCharge(p) * cos(dotProductNew)); sumImaginaryNew += (thisKind.AtomCharge(p) * sin(dotProductNew)); @@ -531,8 +518,9 @@ thisKind) reduction(+:energyRecipNew) sumRnew[box][i] = sumRref[box][i] + sumRealNew; sumInew[box][i] = sumIref[box][i] + sumImaginaryNew; - energyRecipNew += (sumRnew[box][i] * sumRnew[box][i] + sumInew[box][i] - * sumInew[box][i]) * prefactRef[box][i]; + energyRecipNew += (sumRnew[box][i] * sumRnew[box][i] + + sumInew[box][i] * sumInew[box][i]) * + prefactRef[box][i]; } #endif energyRecipOld = sysPotRef.boxEnergy[box].recip; @@ -542,64 +530,55 @@ thisKind) reduction(+:energyRecipNew) return energyRecipNew - energyRecipOld; } -//calculate reciprocal term for lambdaNew and Old with same coordinates -double Ewald::ChangeLambdaRecip(XYZArray const& molCoords, const double lambdaOld, - const double lambdaNew, const uint molIndex, - const uint box) -{ +// calculate reciprocal term for lambdaNew and Old with same coordinates +double Ewald::ChangeLambdaRecip(XYZArray const &molCoords, + const double lambdaOld, const double lambdaNew, + const uint molIndex, const uint box) { double energyRecipNew = 0.0; double energyRecipOld = 0.0; if (box < BOXES_WITH_U_NB) { GOMC_EVENT_START(1, GomcProfileEvent::RECIP_NEMTMC_ENERGY); - MoleculeKind const& thisKind = mols.GetKind(molIndex); + MoleculeKind const &thisKind = mols.GetKind(molIndex); uint length = thisKind.NumAtoms(); uint startAtom = mols.MolStart(molIndex); double lambdaCoef = sqrt(lambdaNew) - sqrt(lambdaOld); #ifdef GOMC_CUDA std::vector MolCharge; - for(uint p = 0; p < length; p++) { + for (uint p = 0; p < length; p++) { MolCharge.push_back(thisKind.AtomCharge(p)); } - CallChangeLambdaMolReciprocalGPU(ff.particles->getCUDAVars(), - molCoords, MolCharge, imageSizeRef[box], - sumRnew[box], sumInew[box], energyRecipNew, - lambdaCoef, box); + CallChangeLambdaMolReciprocalGPU( + ff.particles->getCUDAVars(), molCoords, MolCharge, imageSizeRef[box], + sumRnew[box], sumInew[box], energyRecipNew, lambdaCoef, box); #else #ifdef _OPENMP -#if GCC_VERSION >= 90000 - #pragma omp parallel for default(none) shared(lambdaCoef, length, molCoords, \ - startAtom, thisKind, box) \ -reduction(+:energyRecipNew) -#else - #pragma omp parallel for default(none) shared(lambdaCoef, length, molCoords, \ - startAtom, thisKind) \ -reduction(+:energyRecipNew) -#endif +#pragma omp parallel for default(none) shared(lambdaCoef, molCoords, thisKind) \ + firstprivate(box, length, startAtom) reduction(+ : energyRecipNew) #endif - for (int i = 0; i < (int) imageSizeRef[box]; i++) { + for (int i = 0; i < (int)imageSizeRef[box]; i++) { double sumRealNew = 0.0; double sumImaginaryNew = 0.0; for (uint p = 0; p < length; ++p) { - if(particleHasNoCharge[startAtom + p]) { + if (particleHasNoCharge[startAtom + p]) { continue; } - double dotProductNew = Dot(p, kxRef[box][i], - kyRef[box][i], kzRef[box][i], - molCoords); + double dotProductNew = + Dot(p, kxRef[box][i], kyRef[box][i], kzRef[box][i], molCoords); sumRealNew += thisKind.AtomCharge(p) * cos(dotProductNew); sumImaginaryNew += thisKind.AtomCharge(p) * sin(dotProductNew); } - //sumRealNew; + // sumRealNew; sumRnew[box][i] = sumRref[box][i] + lambdaCoef * sumRealNew; - //sumImaginaryNew; + // sumImaginaryNew; sumInew[box][i] = sumIref[box][i] + lambdaCoef * sumImaginaryNew; - energyRecipNew += (sumRnew[box][i] * sumRnew[box][i] + sumInew[box][i] - * sumInew[box][i]) * prefactRef[box][i]; + energyRecipNew += (sumRnew[box][i] * sumRnew[box][i] + + sumInew[box][i] * sumInew[box][i]) * + prefactRef[box][i]; } #endif energyRecipOld = sysPotRef.boxEnergy[box].recip; @@ -609,70 +588,62 @@ reduction(+:energyRecipNew) return energyRecipNew - energyRecipOld; } -//calculate reciprocal term for lambdaNew and Old with same coordinates -//used in free energy calculation +// calculate reciprocal term for lambdaNew and Old with same coordinates +// used in free energy calculation void Ewald::ChangeRecip(Energy *energyDiff, Energy &dUdL_Coul, const std::vector &lambda_Coul, const uint iState, const uint molIndex, - const uint box) const -{ - //Need to implement GPU + const uint box) const { + // Need to implement GPU uint length = mols.GetKind(molIndex).NumAtoms(); uint startAtom = mols.MolStart(molIndex); uint lambdaSize = lambda_Coul.size(); - double *energyRecip = new double [lambdaSize]; + double *energyRecip = new double[lambdaSize]; std::fill_n(energyRecip, lambdaSize, 0.0); #if defined _OPENMP && _OPENMP >= 201511 // check if OpenMP version is 4.5 -#if GCC_VERSION >= 90000 - #pragma omp parallel for default(none) shared(lambda_Coul, lambdaSize, \ - length, startAtom, box, iState) \ -reduction(+:energyRecip[:lambdaSize]) -#else - #pragma omp parallel for default(none) shared(lambda_Coul, lambdaSize, \ - length, startAtom) \ -reduction(+:energyRecip[:lambdaSize]) -#endif +#pragma omp parallel for default(none) shared(lambda_Coul) \ + firstprivate(lambdaSize, length, startAtom, box, iState) \ + reduction(+ : energyRecip[ : lambdaSize]) #endif - for (int i = 0; i < (int) imageSizeRef[box]; i++) { + for (int i = 0; i < (int)imageSizeRef[box]; i++) { double sumReal = 0.0; double sumImaginary = 0.0; for (uint p = 0; p < length; ++p) { unsigned long currentAtom = startAtom + p; - if(particleHasNoCharge[currentAtom]) { + if (particleHasNoCharge[currentAtom]) { continue; } - double dotProduct = Dot(p + startAtom, kxRef[box][i], kyRef[box][i], kzRef[box][i], - currentCoords); + double dotProduct = Dot(p + startAtom, kxRef[box][i], kyRef[box][i], + kzRef[box][i], currentCoords); sumReal += particleCharge[currentAtom] * cos(dotProduct); sumImaginary += particleCharge[currentAtom] * sin(dotProduct); } - for(uint s = 0; s < lambdaSize; s++) { - //Calculate the energy of other state + for (uint s = 0; s < lambdaSize; s++) { + // Calculate the energy of other state double coefDiff = sqrt(lambda_Coul[s]) - sqrt(lambda_Coul[iState]); energyRecip[s] += prefactRef[box][i] * ((sumRref[box][i] + coefDiff * sumReal) * - (sumRref[box][i] + coefDiff * sumReal) + + (sumRref[box][i] + coefDiff * sumReal) + (sumIref[box][i] + coefDiff * sumImaginary) * - (sumIref[box][i] + coefDiff * sumImaginary)); + (sumIref[box][i] + coefDiff * sumImaginary)); } } double energyRecipOld = sysPotRef.boxEnergy[box].recip; - for(uint s = 0; s < lambdaSize; s++) { - energyDiff[s].recip = energyRecip[s] - energyRecipOld; + for (uint s = 0; s < lambdaSize; s++) { + energyDiff[s].recip = energyRecip[s] - energyRecipOld; } - //Calculate du/dl of Reciprocal for current state with linear scaling - //energy difference E(lambda =1) - E(lambda = 0) + // Calculate du/dl of Reciprocal for current state with linear scaling + // energy difference E(lambda =1) - E(lambda = 0) dUdL_Coul.recip += energyDiff[lambdaSize - 1].recip - energyDiff[0].recip; - delete [] energyRecip; + delete[] energyRecip; } -void Ewald::RecipInit(uint box, BoxDimensions const& boxAxes) -{ +void Ewald::RecipInit(uint box, BoxDimensions const &boxAxes) { GOMC_EVENT_START(1, GomcProfileEvent::RECIP_INIT); - if(boxAxes.orthogonal[box]) + if (boxAxes.orthogonal[box]) RecipInitOrth(box, boxAxes); else RecipInitNonOrth(box, boxAxes); @@ -680,67 +651,56 @@ void Ewald::RecipInit(uint box, BoxDimensions const& boxAxes) GOMC_EVENT_STOP(1, GomcProfileEvent::RECIP_INIT); } - -//calculate reciprocal term in source box for swap move -//No need to scale the charge with lambda, since this function is not being +// calculate reciprocal term in source box for swap move +// No need to scale the charge with lambda, since this function is not being // called for free energy and NeMTMC -double Ewald::SwapSourceRecip(const cbmc::TrialMol &oldMol, - const uint box, const int molIndex) -{ +double Ewald::SwapSourceRecip(const cbmc::TrialMol &oldMol, const uint box, + const int molIndex) { double energyRecipNew = 0.0; double energyRecipOld = 0.0; if (box < BOXES_WITH_U_NB) { GOMC_EVENT_START(1, GomcProfileEvent::RECIP_SWAP_ENERGY); - MoleculeKind const& thisKind = oldMol.GetKind(); + MoleculeKind const &thisKind = oldMol.GetKind(); XYZArray molCoords = oldMol.GetCoords(); uint length = thisKind.NumAtoms(); #ifdef GOMC_CUDA bool insert = false; std::vector MolCharge; - for(uint p = 0; p < length; p++) { + for (uint p = 0; p < length; p++) { MolCharge.push_back(thisKind.AtomCharge(p)); } - CallSwapReciprocalGPU(ff.particles->getCUDAVars(), - molCoords, MolCharge, imageSizeRef[box], - sumRnew[box], sumInew[box], - insert, energyRecipNew, box); + CallSwapReciprocalGPU(ff.particles->getCUDAVars(), molCoords, MolCharge, + imageSizeRef[box], sumRnew[box], sumInew[box], insert, + energyRecipNew, box); #else uint startAtom = mols.MolStart(molIndex); #ifdef _OPENMP -#if GCC_VERSION >= 90000 - #pragma omp parallel for default(none) shared(length, molCoords, startAtom, \ - thisKind, box) \ -reduction(+:energyRecipNew) -#else - #pragma omp parallel for default(none) shared(length, molCoords, startAtom, \ - thisKind) \ -reduction(+:energyRecipNew) +#pragma omp parallel for default(none) shared(molCoords, thisKind) \ + firstprivate(length, box, startAtom) reduction(+ : energyRecipNew) #endif -#endif - for (int i = 0; i < (int) imageSizeRef[box]; i++) { + for (int i = 0; i < (int)imageSizeRef[box]; i++) { double sumRealNew = 0.0; double sumImaginaryNew = 0.0; for (uint p = 0; p < length; ++p) { unsigned long currentAtom = startAtom + p; - if(particleHasNoCharge[currentAtom]) { + if (particleHasNoCharge[currentAtom]) { continue; } - double dotProductNew = Dot(p, kxRef[box][i], - kyRef[box][i], kzRef[box][i], - molCoords); + double dotProductNew = + Dot(p, kxRef[box][i], kyRef[box][i], kzRef[box][i], molCoords); sumRealNew += (thisKind.AtomCharge(p) * cos(dotProductNew)); sumImaginaryNew += (thisKind.AtomCharge(p) * sin(dotProductNew)); - } sumRnew[box][i] = sumRref[box][i] - sumRealNew; sumInew[box][i] = sumIref[box][i] - sumImaginaryNew; - energyRecipNew += (sumRnew[box][i] * sumRnew[box][i] + sumInew[box][i] - * sumInew[box][i]) * prefactRef[box][i]; + energyRecipNew += (sumRnew[box][i] * sumRnew[box][i] + + sumInew[box][i] * sumInew[box][i]) * + prefactRef[box][i]; } #endif energyRecipOld = sysPotRef.boxEnergy[box].recip; @@ -749,34 +709,33 @@ reduction(+:energyRecipNew) return energyRecipNew - energyRecipOld; } - -//calculate reciprocal term for inserting some molecules (kindA) in destination +// calculate reciprocal term for inserting some molecules (kindA) in destination // box and removing molecule (kindB) from destination box double Ewald::MolExchangeReciprocal(const std::vector &newMol, const std::vector &oldMol, const std::vector &molIndexNew, const std::vector &molIndexOld, - bool first_call) -{ + bool first_call) { double energyRecipNew = 0.0; double energyRecipOld = 0.0; - //Change in reciprocal happens in the same box. + // Change in reciprocal happens in the same box. uint box = newMol[0].GetBox(); if (box < BOXES_WITH_U_NB) { GOMC_EVENT_START(1, GomcProfileEvent::RECIP_MEMC_ENERGY); uint lengthNew, lengthOld; - MoleculeKind const& thisKindNew = newMol[0].GetKind(); - MoleculeKind const& thisKindOld = oldMol[0].GetKind(); + MoleculeKind const &thisKindNew = newMol[0].GetKind(); + MoleculeKind const &thisKindOld = oldMol[0].GetKind(); lengthNew = thisKindNew.NumAtoms(); lengthOld = thisKindOld.NumAtoms(); #ifdef _OPENMP - #pragma omp parallel for default(none) shared(box, first_call, lengthNew, lengthOld, \ - newMol, oldMol, thisKindNew, thisKindOld, molIndexNew, molIndexOld) \ -reduction(+:energyRecipNew) +#pragma omp parallel for default(none) \ + shared(box, first_call, lengthNew, lengthOld, newMol, oldMol, thisKindNew, \ + thisKindOld, molIndexNew, molIndexOld) \ + reduction(+ : energyRecipNew) #endif - for (int i = 0; i < (int) imageSizeRef[box]; i++) { + for (int i = 0; i < (int)imageSizeRef[box]; i++) { double sumRealNew = 0.0; double sumImaginaryNew = 0.0; @@ -786,7 +745,7 @@ reduction(+:energyRecipNew) double lambdaCoef = GetLambdaCoef(newMoleculeIndex, box); for (uint p = 0; p < lengthNew; ++p) { unsigned long currentAtom = mols.MolStart(newMoleculeIndex) + p; - if(particleHasNoCharge[currentAtom]) { + if (particleHasNoCharge[currentAtom]) { continue; } double dotProductNew = Dot(p, kxRef[box][i], kyRef[box][i], @@ -797,10 +756,10 @@ reduction(+:energyRecipNew) // However, this will not work with Visual studio // Intel should automatically optimize this section by using // internal functions like __svml_sincosf8..() - sumRealNew += (thisKindNew.AtomCharge(p) * lambdaCoef * - cos(dotProductNew)); - sumImaginaryNew += (thisKindNew.AtomCharge(p) * lambdaCoef * - sin(dotProductNew)); + sumRealNew += + (thisKindNew.AtomCharge(p) * lambdaCoef * cos(dotProductNew)); + sumImaginaryNew += + (thisKindNew.AtomCharge(p) * lambdaCoef * sin(dotProductNew)); } } @@ -810,7 +769,7 @@ reduction(+:energyRecipNew) double lambdaCoef = GetLambdaCoef(oldMoleculeIndex, box); for (uint p = 0; p < lengthOld; ++p) { unsigned long currentAtom = mols.MolStart(oldMoleculeIndex) + p; - if(particleHasNoCharge[currentAtom]) { + if (particleHasNoCharge[currentAtom]) { continue; } double dotProductOld = Dot(p, kxRef[box][i], kyRef[box][i], @@ -821,17 +780,17 @@ reduction(+:energyRecipNew) // However, this will not work with Visual studio // Intel should automatically optimize this section by using // internal functions like __svml_sincosf8..() - sumRealNew -= thisKindOld.AtomCharge(p) * lambdaCoef * - cos(dotProductOld); - sumImaginaryNew -= thisKindOld.AtomCharge(p) * lambdaCoef * - sin(dotProductOld); + sumRealNew -= + thisKindOld.AtomCharge(p) * lambdaCoef * cos(dotProductOld); + sumImaginaryNew -= + thisKindOld.AtomCharge(p) * lambdaCoef * sin(dotProductOld); } } // Update the new sum value based on the difference and previous sum - // If this is the first call to this function within the same pair of molecules, - // then use the ref variable to update new - // However, if this is the second time calling it then use the previous result as reference + // If this is the first call to this function within the same pair of + // molecules, then use the ref variable to update new However, if this is + // the second time calling it then use the previous result as reference if (first_call) { sumRnew[box][i] = sumRref[box][i] + sumRealNew; sumInew[box][i] = sumIref[box][i] + sumImaginaryNew; @@ -840,9 +799,11 @@ reduction(+:energyRecipNew) sumInew[box][i] += sumImaginaryNew; } - // Calculate new energy recip based on the new sum real and imaginary values - energyRecipNew += (sumRnew[box][i] * sumRnew[box][i] + sumInew[box][i] - * sumInew[box][i]) * prefactRef[box][i]; + // Calculate new energy recip based on the new sum real and imaginary + // values + energyRecipNew += (sumRnew[box][i] * sumRnew[box][i] + + sumInew[box][i] * sumInew[box][i]) * + prefactRef[box][i]; } // Keep hold of the old recip value @@ -850,11 +811,11 @@ reduction(+:energyRecipNew) GOMC_EVENT_STOP(1, GomcProfileEvent::RECIP_MEMC_ENERGY); } -//Because MolExchangeReciprocal does not have a matching GPU function, this is -//a stub function to copy the CPU sumRnew and sumInew vectors to the GPU in case -//the move is accepted. If this function is ported to the GPU, this call should -//be moved to the beginning of the MolExchangeReciprocal function and called -//instead of running the CPU code. +// Because MolExchangeReciprocal does not have a matching GPU function, this is +// a stub function to copy the CPU sumRnew and sumInew vectors to the GPU in +// case the move is accepted. If this function is ported to the GPU, this call +// should be moved to the beginning of the MolExchangeReciprocal function and +// called instead of running the CPU code. #ifdef GOMC_CUDA CallMolExchangeReciprocalGPU(ff.particles->getCUDAVars(), imageSizeRef[box], sumRnew[box], sumInew[box], box); @@ -864,21 +825,14 @@ reduction(+:energyRecipNew) return energyRecipNew - energyRecipOld; } -//restore cosMol and sinMol -void Ewald::RestoreMol(int molIndex) -{ - return; -} +// restore cosMol and sinMol +void Ewald::RestoreMol(int molIndex) { return; } -//restore the whole cosMolRef & sinMolRef into cosMolBoxRecip & sinMolBoxRecip -void Ewald::exgMolCache() -{ - return; -} +// restore the whole cosMolRef & sinMolRef into cosMolBoxRecip & sinMolBoxRecip +void Ewald::exgMolCache() { return; } -//compare number of images in different boxes and select the largest one -uint Ewald::findLargeImage() -{ +// compare number of images in different boxes and select the largest one +uint Ewald::findLargeImage() { uint maxImg = 0; for (int b = 0; b < BOXES_WITH_U_NB; b++) { if (maxImg < imageSize[b]) @@ -887,14 +841,10 @@ uint Ewald::findLargeImage() return maxImg; } -//backup the whole cosMolRef & sinMolRef into cosMolBoxRecip & sinMolBoxRecip -void Ewald::backupMolCache() -{ - return; -} +// backup the whole cosMolRef & sinMolRef into cosMolBoxRecip & sinMolBoxRecip +void Ewald::backupMolCache() { return; } -void Ewald::RecipInitOrth(uint box, BoxDimensions const& boxAxes) -{ +void Ewald::RecipInitOrth(uint box, BoxDimensions const &boxAxes) { uint counter = 0; int x, y, z, nkx_max, nky_max, nky_min, nkz_max, nkz_min; double ksqr, kX, kY, kZ; @@ -904,36 +854,39 @@ void Ewald::RecipInitOrth(uint box, BoxDimensions const& boxAxes) constValue *= 2.0 * M_PI; double vol = boxAxes.volume[box] / (4.0 * M_PI); - nkx_max = int(ff.recip_rcut[box] * boxAxes.axis.Get(box).x / (2.0 * M_PI)) + 1; - nky_max = int(ff.recip_rcut[box] * boxAxes.axis.Get(box).y / (2.0 * M_PI)) + 1; - nkz_max = int(ff.recip_rcut[box] * boxAxes.axis.Get(box).z / (2.0 * M_PI)) + 1; + nkx_max = + int(ff.recip_rcut[box] * boxAxes.axis.Get(box).x / (2.0 * M_PI)) + 1; + nky_max = + int(ff.recip_rcut[box] * boxAxes.axis.Get(box).y / (2.0 * M_PI)) + 1; + nkz_max = + int(ff.recip_rcut[box] * boxAxes.axis.Get(box).z / (2.0 * M_PI)) + 1; kmax[box] = std::max(std::max(nkx_max, nky_max), std::max(nky_max, nkz_max)); - for(x = 0; x <= nkx_max; x++) { - if(x == 0.0) + for (x = 0; x <= nkx_max; x++) { + if (x == 0.0) nky_min = 0; else nky_min = -nky_max; - for(y = nky_min; y <= nky_max; y++) { - if(x == 0.0 && y == 0.0) + for (y = nky_min; y <= nky_max; y++) { + if (x == 0.0 && y == 0.0) nkz_min = 1; else nkz_min = -nkz_max; - for(z = nkz_min; z <= nkz_max; z++) { + for (z = nkz_min; z <= nkz_max; z++) { kX = constValue.x * x; kY = constValue.y * y; kZ = constValue.z * z; ksqr = kX * kX + kY * kY + kZ * kZ; - if(ksqr < ff.recip_rcut_Sq[box]) { + if (ksqr < ff.recip_rcut_Sq[box]) { kx[box][counter] = kX; ky[box][counter] = kY; kz[box][counter] = kZ; hsqr[box][counter] = ksqr; - prefact[box][counter] = num::qqFact * exp(-ksqr * alpsqr4) / - (ksqr * vol); + prefact[box][counter] = + num::qqFact * exp(-ksqr * alpsqr4) / (ksqr * vol); counter++; } } @@ -949,8 +902,7 @@ void Ewald::RecipInitOrth(uint box, BoxDimensions const& boxAxes) } } -void Ewald::RecipInitNonOrth(uint box, BoxDimensions const& boxAxes) -{ +void Ewald::RecipInitNonOrth(uint box, BoxDimensions const &boxAxes) { uint counter = 0; int x, y, z, nkx_max, nky_max, nky_min, nkz_max, nkz_min; double ksqr, kX, kY, kZ; @@ -964,36 +916,39 @@ void Ewald::RecipInitNonOrth(uint box, BoxDimensions const& boxAxes) cellB_Inv.ScaleRange(0, 3, (2.0 * M_PI) / det); double vol = boxAxes.volume[box] / (4.0 * M_PI); - nkx_max = int(ff.recip_rcut[box] * boxAxes.axis.Get(box).x / (2.0 * M_PI)) + 1; - nky_max = int(ff.recip_rcut[box] * boxAxes.axis.Get(box).y / (2.0 * M_PI)) + 1; - nkz_max = int(ff.recip_rcut[box] * boxAxes.axis.Get(box).z / (2.0 * M_PI)) + 1; + nkx_max = + int(ff.recip_rcut[box] * boxAxes.axis.Get(box).x / (2.0 * M_PI)) + 1; + nky_max = + int(ff.recip_rcut[box] * boxAxes.axis.Get(box).y / (2.0 * M_PI)) + 1; + nkz_max = + int(ff.recip_rcut[box] * boxAxes.axis.Get(box).z / (2.0 * M_PI)) + 1; kmax[box] = std::max(std::max(nkx_max, nky_max), std::max(nky_max, nkz_max)); for (x = 0; x <= nkx_max; x++) { - if(x == 0.0) + if (x == 0.0) nky_min = 0; else nky_min = -nky_max; - for(y = nky_min; y <= nky_max; y++) { - if(x == 0.0 && y == 0.0) + for (y = nky_min; y <= nky_max; y++) { + if (x == 0.0 && y == 0.0) nkz_min = 1; else nkz_min = -nkz_max; - for(z = nkz_min; z <= nkz_max; z++) { + for (z = nkz_min; z <= nkz_max; z++) { kX = Dot(cellB_Inv.Get(0), XYZ(x, y, z)); kY = Dot(cellB_Inv.Get(1), XYZ(x, y, z)); kZ = Dot(cellB_Inv.Get(2), XYZ(x, y, z)); ksqr = kX * kX + kY * kY + kZ * kZ; - if(ksqr < ff.recip_rcut_Sq[box]) { + if (ksqr < ff.recip_rcut_Sq[box]) { kx[box][counter] = kX; ky[box][counter] = kY; kz[box][counter] = kZ; hsqr[box][counter] = ksqr; - prefact[box][counter] = num::qqFact * exp(-ksqr * alpsqr4) / - (ksqr * vol); + prefact[box][counter] = + num::qqFact * exp(-ksqr * alpsqr4) / (ksqr * vol); counter++; } } @@ -1002,16 +957,15 @@ void Ewald::RecipInitNonOrth(uint box, BoxDimensions const& boxAxes) imageSize[box] = counter; - if(counter > imageTotal) { + if (counter > imageTotal) { std::cout << "Error: Kmax exceeded due to large change in system volume.\n"; std::cout << "Restart the simulation from restart files.\n"; exit(EXIT_FAILURE); } } -//estimate number of vectors -void Ewald::RecipCountInit(uint box, BoxDimensions const& boxAxes) -{ +// estimate number of vectors +void Ewald::RecipCountInit(uint box, BoxDimensions const &boxAxes) { uint counter = 0; int x, y, z, nkx_max, nky_max, nky_min, nkz_max, nkz_min; double ksqr, excess, kX, kY, kZ; @@ -1036,25 +990,25 @@ void Ewald::RecipCountInit(uint box, BoxDimensions const& boxAxes) nky_max = int(ff.recip_rcut[box] * constValue.y / (2.0 * M_PI)) + 1; nkz_max = int(ff.recip_rcut[box] * constValue.z / (2.0 * M_PI)) + 1; - for(x = 0; x <= nkx_max; x++) { - if(x == 0.0) + for (x = 0; x <= nkx_max; x++) { + if (x == 0.0) nky_min = 0; else nky_min = -nky_max; - for(y = nky_min; y <= nky_max; y++) { - if(x == 0.0 && y == 0.0) + for (y = nky_min; y <= nky_max; y++) { + if (x == 0.0 && y == 0.0) nkz_min = 1; else nkz_min = -nkz_max; - for(z = nkz_min; z <= nkz_max; z++) { + for (z = nkz_min; z <= nkz_max; z++) { kX = Dot(cellB_Inv.Get(0), XYZ(x, y, z)); kY = Dot(cellB_Inv.Get(1), XYZ(x, y, z)); kZ = Dot(cellB_Inv.Get(2), XYZ(x, y, z)); ksqr = kX * kX + kY * kY + kZ * kZ; - if(ksqr < ff.recip_rcut_Sq[box]) { + if (ksqr < ff.recip_rcut_Sq[box]) { counter++; } } @@ -1063,30 +1017,43 @@ void Ewald::RecipCountInit(uint box, BoxDimensions const& boxAxes) imageSize[box] = counter; } -//back up reciprocal value to Ref (will be called during initialization) -void Ewald::SetRecipRef(uint box) -{ +// back up reciprocal value to Ref (will be called during initialization) +void Ewald::SetRecipRef(uint box) { #ifdef _OPENMP - #pragma omp parallel default(none) shared(box) -#endif +#pragma omp parallel sections default(none) shared(box) { +#pragma omp section std::memcpy(sumRref[box], sumRnew[box], sizeof(double) * imageSize[box]); +#pragma omp section std::memcpy(sumIref[box], sumInew[box], sizeof(double) * imageSize[box]); +#pragma omp section std::memcpy(kxRef[box], kx[box], sizeof(double) * imageSize[box]); +#pragma omp section std::memcpy(kyRef[box], ky[box], sizeof(double) * imageSize[box]); +#pragma omp section std::memcpy(kzRef[box], kz[box], sizeof(double) * imageSize[box]); +#pragma omp section std::memcpy(hsqrRef[box], hsqr[box], sizeof(double) * imageSize[box]); - std::memcpy(prefactRef[box], prefact[box], sizeof(double) *imageSize[box]); +#pragma omp section + std::memcpy(prefactRef[box], prefact[box], sizeof(double) * imageSize[box]); } +#else + std::memcpy(sumRref[box], sumRnew[box], sizeof(double) * imageSize[box]); + std::memcpy(sumIref[box], sumInew[box], sizeof(double) * imageSize[box]); + std::memcpy(kxRef[box], kx[box], sizeof(double) * imageSize[box]); + std::memcpy(kyRef[box], ky[box], sizeof(double) * imageSize[box]); + std::memcpy(kzRef[box], kz[box], sizeof(double) * imageSize[box]); + std::memcpy(hsqrRef[box], hsqr[box], sizeof(double) * imageSize[box]); + std::memcpy(prefactRef[box], prefact[box], sizeof(double) * imageSize[box]); +#endif #ifdef GOMC_CUDA CopyCurrentToRefCUDA(ff.particles->getCUDAVars(), box, imageSize[box]); #endif imageSizeRef[box] = imageSize[box]; } -//calculate correction term for a molecule, with system lambda -double Ewald::MolCorrection(uint molIndex, uint box) const -{ +// calculate correction term for a molecule, with system lambda +double Ewald::MolCorrection(uint molIndex, uint box) const { if (box >= BOXES_WITH_U_NB) return 0.0; @@ -1095,18 +1062,18 @@ double Ewald::MolCorrection(uint molIndex, uint box) const double correction = 0.0; XYZ virComponents; - MoleculeKind& thisKind = mols.kinds[mols.kIndex[molIndex]]; + MoleculeKind &thisKind = mols.kinds[mols.kIndex[molIndex]]; uint atomSize = thisKind.NumAtoms(); uint start = mols.MolStart(molIndex); double lambdaCoef = GetLambdaCoef(molIndex, box); for (uint i = 0; i < atomSize; i++) { - if(particleHasNoCharge[start + i]) { + if (particleHasNoCharge[start + i]) { continue; } for (uint j = i + 1; j < atomSize; j++) { - currentAxes.InRcut(distSq, virComponents, currentCoords, - start + i, start + j, box); + currentAxes.InRcut(distSq, virComponents, currentCoords, start + i, + start + j, box); dist = sqrt(distSq); correction += (thisKind.AtomCharge(i) * thisKind.AtomCharge(j) * erf(ff.alpha[box] * dist) / dist); @@ -1117,47 +1084,45 @@ double Ewald::MolCorrection(uint molIndex, uint box) const return -1.0 * num::qqFact * correction * lambdaCoef * lambdaCoef; } -//It's called in free energy calculation to calculate the change in +// It's called in free energy calculation to calculate the change in // correction energy in all lambda states void Ewald::ChangeCorrection(Energy *energyDiff, Energy &dUdL_Coul, const std::vector &lambda_Coul, const uint iState, const uint molIndex, - const uint box) const -{ + const uint box) const { uint atomSize = mols.GetKind(molIndex).NumAtoms(); uint start = mols.MolStart(molIndex); uint lambdaSize = lambda_Coul.size(); double coefDiff, distSq, dist, correction = 0.0; XYZ virComponents; - //Calculate the correction energy with lambda = 1 + // Calculate the correction energy with lambda = 1 for (uint i = 0; i < atomSize; i++) { - if(particleHasNoCharge[start + i]) { + if (particleHasNoCharge[start + i]) { continue; } for (uint j = i + 1; j < atomSize; j++) { distSq = 0.0; - currentAxes.InRcut(distSq, virComponents, currentCoords, - start + i, start + j, box); + currentAxes.InRcut(distSq, virComponents, currentCoords, start + i, + start + j, box); dist = sqrt(distSq); correction += (particleCharge[i + start] * particleCharge[j + start] * erf(ff.alpha[box] * dist) / dist); } } correction *= -1.0 * num::qqFact; - //Calculate the energy difference for each lambda state + // Calculate the energy difference for each lambda state for (uint s = 0; s < lambdaSize; s++) { coefDiff = lambda_Coul[s] - lambda_Coul[iState]; energyDiff[s].correction += coefDiff * correction; } - //Calculate du/dl of correction for current state, for linear scaling + // Calculate du/dl of correction for current state, for linear scaling dUdL_Coul.correction += correction; } -//calculate self term for a box, using system lambda -double Ewald::BoxSelf(uint box) const -{ +// calculate self term for a box, using system lambda +double Ewald::BoxSelf(uint box) const { if (box >= BOXES_WITH_U_NB) return 0.0; @@ -1168,15 +1133,15 @@ double Ewald::BoxSelf(uint box) const double lambdaCoef = 1.0; for (i = 0; i < mols.GetKindsCount(); i++) { - MoleculeKind const& thisKind = mols.kinds[i]; + MoleculeKind const &thisKind = mols.kinds[i]; length = thisKind.NumAtoms(); molNum = molLookup.NumKindInBox(i, box); molSelfEnergy = 0.0; - if(lambdaRef.KindIsFractional(i, box)) { - //If a molecule is fractional, we subtract the fractional molecule and + if (lambdaRef.KindIsFractional(i, box)) { + // If a molecule is fractional, we subtract the fractional molecule and // add it later --molNum; - //returns lambda and not sqrt(lambda) + // returns lambda and not sqrt(lambda) lambdaCoef = lambdaRef.GetLambdaCoulomb(i, box); } @@ -1184,8 +1149,8 @@ double Ewald::BoxSelf(uint box) const molSelfEnergy += (thisKind.AtomCharge(j) * thisKind.AtomCharge(j)); } self += (molSelfEnergy * molNum); - if(lambdaRef.KindIsFractional(i, box)) { - //Add the fractional molecule part + if (lambdaRef.KindIsFractional(i, box)) { + // Add the fractional molecule part self += (molSelfEnergy * lambdaCoef); } } @@ -1200,8 +1165,7 @@ double Ewald::BoxSelf(uint box) const // NOTE: The calculation of W12, W13, W23 is expensive and would not be // required for pressure and surface tension calculation. So, they have been // commented out. In case you need to calculate them, uncomment them. -Virial Ewald::VirialReciprocal(Virial& virial, uint box) const -{ +Virial Ewald::VirialReciprocal(Virial &virial, uint box) const { Virial tempVir = virial; if (box >= BOXES_WITH_U_NB) return tempVir; @@ -1222,8 +1186,8 @@ Virial Ewald::VirialReciprocal(Virial& virial, uint box) const #ifdef GOMC_CUDA int numberOfAtoms = 0, atomIndex = 0; - for(int k = 0; k < (int) mols.GetKindsCount(); k++) { - MoleculeKind const& thisKind = mols.kinds[k]; + for (int k = 0; k < (int)mols.GetKindsCount(); k++) { + MoleculeKind const &thisKind = mols.kinds[k]; numberOfAtoms += thisKind.NumAtoms() * molLookup.NumKindInBox(k, box); } @@ -1239,7 +1203,7 @@ Virial Ewald::VirialReciprocal(Virial& virial, uint box) const for (p = 0; p < length; p++) { atom = startAtom + p; - //compute the vector of the bead to the COM (p) + // compute the vector of the bead to the COM (p) // need to unwrap the atom coordinate atomC = currentCoords.Get(atom); currentAxes.UnwrapPBC(atomC, box, comC); @@ -1255,28 +1219,28 @@ Virial Ewald::VirialReciprocal(Virial& virial, uint box) const } CallVirialReciprocalGPU(ff.particles->getCUDAVars(), thisBoxCoords, - thisBoxCOMDiff, chargeBox, wT11, wT12, - wT13, wT22, wT23, wT33, imageSizeRef[box], constVal, - box); + thisBoxCOMDiff, chargeBox, wT11, wT12, wT13, wT22, + wT23, wT33, imageSizeRef[box], constVal, box); #else #ifdef _OPENMP - #pragma omp parallel for default(none) shared(box, constVal) reduction(+:wT11, wT22, wT33) +#pragma omp parallel for default(none) shared(box, constVal) \ + reduction(+ : wT11, wT22, wT33) #endif - for (int i = 0; i < (int) imageSizeRef[box]; i++) { + for (int i = 0; i < (int)imageSizeRef[box]; i++) { double factor = prefactRef[box][i] * (sumRref[box][i] * sumRref[box][i] + sumIref[box][i] * sumIref[box][i]); wT11 += factor * (1.0 - 2.0 * (constVal + 1.0 / hsqrRef[box][i]) * - kxRef[box][i] * kxRef[box][i]); + kxRef[box][i] * kxRef[box][i]); wT22 += factor * (1.0 - 2.0 * (constVal + 1.0 / hsqrRef[box][i]) * - kyRef[box][i] * kyRef[box][i]); + kyRef[box][i] * kyRef[box][i]); wT33 += factor * (1.0 - 2.0 * (constVal + 1.0 / hsqrRef[box][i]) * - kzRef[box][i] * kzRef[box][i]); + kzRef[box][i] * kzRef[box][i]); } - //Intramolecular part + // Intramolecular part while (thisMol != end) { length = mols.GetKind(*thisMol).NumAtoms(); startAtom = mols.MolStart(*thisMol); @@ -1285,27 +1249,29 @@ Virial Ewald::VirialReciprocal(Virial& virial, uint box) const for (p = 0; p < length; p++) { atom = startAtom + p; - if(particleHasNoCharge[atom]) { + if (particleHasNoCharge[atom]) { continue; } - //compute the vector of the bead to the COM (p) + // compute the vector of the bead to the COM (p) // need to unwrap the atom coordinate atomC = currentCoords.Get(atom); currentAxes.UnwrapPBC(atomC, box, comC); diffC = atomC - comC; - //scale the charge with lambda for Free energy calc + // scale the charge with lambda for Free energy calc double charge = particleCharge[atom] * lambdaCoef; #ifdef _OPENMP - #pragma omp parallel for default(none) shared(atom, box, charge, diffC) reduction(+:wT11, wT22, wT33) +#pragma omp parallel for default(none) shared(atom, box, charge, diffC) \ + reduction(+ : wT11, wT22, wT33) #endif - for (int i = 0; i < (int) imageSizeRef[box]; i++) { - //compute the dot product of k and r - double arg = Dot(atom, kxRef[box][i], kyRef[box][i], - kzRef[box][i], currentCoords); + for (int i = 0; i < (int)imageSizeRef[box]; i++) { + // compute the dot product of k and r + double arg = Dot(atom, kxRef[box][i], kyRef[box][i], kzRef[box][i], + currentCoords); - double factor = prefactRef[box][i] * 2.0 * (sumIref[box][i] * cos(arg) - - sumRref[box][i] * sin(arg)) * charge; + double factor = + prefactRef[box][i] * 2.0 * + (sumIref[box][i] * cos(arg) - sumRref[box][i] * sin(arg)) * charge; wT11 += factor * (kxRef[box][i] * diffC.x); @@ -1338,12 +1304,11 @@ Virial Ewald::VirialReciprocal(Virial& virial, uint box) const return tempVir; } -//calculate correction term for a molecule with lambda = 1 -//It's called when the molecule configuration changes, moleculeTransfer, MEMC -//It never been called in Free Energy calculation, because we are in +// calculate correction term for a molecule with lambda = 1 +// It's called when the molecule configuration changes, moleculeTransfer, MEMC +// It never been called in Free Energy calculation, because we are in // NVT and NPT ensemble -double Ewald::SwapCorrection(const cbmc::TrialMol& trialMol) const -{ +double Ewald::SwapCorrection(const cbmc::TrialMol &trialMol) const { uint box = trialMol.GetBox(); if (box >= BOXES_WITH_U_NB) return 0.0; @@ -1352,13 +1317,13 @@ double Ewald::SwapCorrection(const cbmc::TrialMol& trialMol) const double dist, distSq; double correction = 0.0; XYZ virComponents; - const MoleculeKind& thisKind = trialMol.GetKind(); + const MoleculeKind &thisKind = trialMol.GetKind(); uint atomSize = thisKind.NumAtoms(); for (uint i = 0; i < atomSize; i++) { for (uint j = i + 1; j < atomSize; j++) { - currentAxes.InRcut(distSq, virComponents, trialMol.GetCoords(), - i, j, box); + currentAxes.InRcut(distSq, virComponents, trialMol.GetCoords(), i, j, + box); dist = sqrt(distSq); correction -= (thisKind.AtomCharge(i) * thisKind.AtomCharge(j) * @@ -1369,11 +1334,11 @@ double Ewald::SwapCorrection(const cbmc::TrialMol& trialMol) const return num::qqFact * correction; } -//calculate correction term for a molecule with system lambda -//It's called when the molecule configuration changes, regrowth, crankshaft, IntraSwap, IntraMEMC ... -double Ewald::SwapCorrection(const cbmc::TrialMol& trialMol, - const uint molIndex) const -{ +// calculate correction term for a molecule with system lambda +// It's called when the molecule configuration changes, regrowth, crankshaft, +// IntraSwap, IntraMEMC ... +double Ewald::SwapCorrection(const cbmc::TrialMol &trialMol, + const uint molIndex) const { uint box = trialMol.GetBox(); if (box >= BOXES_WITH_U_NB) return 0.0; @@ -1382,18 +1347,18 @@ double Ewald::SwapCorrection(const cbmc::TrialMol& trialMol, double dist, distSq; double correction = 0.0; XYZ virComponents; - const MoleculeKind& thisKind = trialMol.GetKind(); + const MoleculeKind &thisKind = trialMol.GetKind(); uint atomSize = thisKind.NumAtoms(); uint start = mols.MolStart(molIndex); double lambdaCoef = GetLambdaCoef(molIndex, box); for (uint i = 0; i < atomSize; i++) { - if(particleHasNoCharge[start + i]) { + if (particleHasNoCharge[start + i]) { continue; } for (uint j = i + 1; j < atomSize; j++) { - currentAxes.InRcut(distSq, virComponents, trialMol.GetCoords(), - i, j, box); + currentAxes.InRcut(distSq, virComponents, trialMol.GetCoords(), i, j, + box); dist = sqrt(distSq); correction -= (thisKind.AtomCharge(i) * thisKind.AtomCharge(j) * @@ -1404,17 +1369,16 @@ double Ewald::SwapCorrection(const cbmc::TrialMol& trialMol, return num::qqFact * correction * lambdaCoef * lambdaCoef; } -//It's called if we transfer one molecule from one box to another -//No need to scale the charge with lambda, since this function is not being +// It's called if we transfer one molecule from one box to another +// No need to scale the charge with lambda, since this function is not being // called from free energy or NeMTMC -double Ewald::SwapSelf(const cbmc::TrialMol& trialMol) const -{ +double Ewald::SwapSelf(const cbmc::TrialMol &trialMol) const { uint box = trialMol.GetBox(); if (box >= BOXES_WITH_U_NB) return 0.0; GOMC_EVENT_START(1, GomcProfileEvent::SELF_SWAP); - MoleculeKind const& thisKind = trialMol.GetKind(); + MoleculeKind const &thisKind = trialMol.GetKind(); uint atomSize = thisKind.NumAtoms(); double en_self = 0.0; @@ -1426,40 +1390,38 @@ double Ewald::SwapSelf(const cbmc::TrialMol& trialMol) const return (en_self * ff.alpha[box] * num::qqFact * M_2_SQRTPI * 0.5); } -//It's called in free energy calculation to calculate the change in +// It's called in free energy calculation to calculate the change in // self energy in all lambda states void Ewald::ChangeSelf(Energy *energyDiff, Energy &dUdL_Coul, const std::vector &lambda_Coul, const uint iState, const uint molIndex, - const uint box) const -{ + const uint box) const { uint atomSize = mols.GetKind(molIndex).NumAtoms(); uint start = mols.MolStart(molIndex); uint lambdaSize = lambda_Coul.size(); double coefDiff, en_self = 0.0; - //Calculate the self energy with lambda = 1 + // Calculate the self energy with lambda = 1 for (uint i = 0; i < atomSize; i++) { en_self += (particleCharge[i + start] * particleCharge[i + start]); } // M_2_SQRTPI is 2/sqrt(PI), so need to multiply by 0.5 to get sqrt(PI) en_self *= -1.0 * ff.alpha[box] * num::qqFact * M_2_SQRTPI * 0.5; - //Calculate the energy difference for each lambda state + // Calculate the energy difference for each lambda state for (uint s = 0; s < lambdaSize; s++) { coefDiff = lambda_Coul[s] - lambda_Coul[iState]; energyDiff[s].self += coefDiff * en_self; } - //Calculate du/dl of self for current state, for linear scaling + // Calculate du/dl of self for current state, for linear scaling dUdL_Coul.self += en_self; } -//update reciprocal values -void Ewald::UpdateRecip(uint box) -{ +// update reciprocal values +void Ewald::UpdateRecip(uint box) { if (box >= BOXES_WITH_U_NB) return; - double* tempR, * tempI; + double *tempR, *tempI; tempR = sumRnew[box]; tempI = sumInew[box]; sumRnew[box] = sumRref[box]; @@ -1471,30 +1433,33 @@ void Ewald::UpdateRecip(uint box) #endif } -//copy reciprocal values from ref to new -//Used to reinitialize these two arrays for MultiParticle moves so that the -//forces can be computed using the current positions, before making the MP -//move. The other option would be to create different versions of these -//functions to access SumIref and SumRref instead of SumInew and SumRnew. -void Ewald::CopyRecip(uint box) -{ +// copy reciprocal values from ref to new +// Used to reinitialize these two arrays for MultiParticle moves so that the +// forces can be computed using the current positions, before making the MP +// move. The other option would be to create different versions of these +// functions to access SumIref and SumRref instead of SumInew and SumRnew. +void Ewald::CopyRecip(uint box) { if (box >= BOXES_WITH_U_NB) return; #ifdef _OPENMP - #pragma omp parallel default(none) shared(box) -#endif +#pragma omp parallel sections default(none) shared(box) { +#pragma omp section std::memcpy(sumRnew[box], sumRref[box], sizeof(double) * imageSizeRef[box]); +#pragma omp section std::memcpy(sumInew[box], sumIref[box], sizeof(double) * imageSizeRef[box]); } +#else + std::memcpy(sumRnew[box], sumRref[box], sizeof(double) * imageSizeRef[box]); + std::memcpy(sumInew[box], sumIref[box], sizeof(double) * imageSizeRef[box]); +#endif #ifdef GOMC_CUDA CopyRefToNewCUDA(ff.particles->getCUDAVars(), box, imageSizeRef[box]); #endif } -void Ewald::UpdateRecipVec(uint box) -{ +void Ewald::UpdateRecipVec(uint box) { double *tempKx, *tempKy, *tempKz, *tempHsqr, *tempPrefact; tempKx = kxRef[box]; tempKy = kyRef[box]; @@ -1521,21 +1486,17 @@ void Ewald::UpdateRecipVec(uint box) #endif } -void compareDouble(const double &x, const double &y, const int &i) -{ - if(abs(x - y) > 1e-15) { +void compareDouble(const double &x, const double &y, const int &i) { + if (std::fabs(x - y) > 1e-15) { printf("%d: %lf != %lf\n", i, x, y); } } - -//calculate reciprocal force term for a box with molCoords -void Ewald::BoxForceReciprocal(XYZArray const& molCoords, - XYZArray& atomForceRec, - XYZArray& molForceRec, - uint box) -{ - if(multiParticleEnabled && (box < BOXES_WITH_U_NB)) { +// calculate reciprocal force term for a box with molCoords +void Ewald::BoxForceReciprocal(XYZArray const &molCoords, + XYZArray &atomForceRec, XYZArray &molForceRec, + uint box) { + if (multiParticleEnabled && (box < BOXES_WITH_U_NB)) { GOMC_EVENT_START(1, GomcProfileEvent::RECIP_BOX_FORCE); // M_2_SQRTPI is 2/sqrt(PI) double constValue = ff.alpha[box] * M_2_SQRTPI; @@ -1543,16 +1504,16 @@ void Ewald::BoxForceReciprocal(XYZArray const& molCoords, #ifdef GOMC_CUDA bool *particleUsed; particleUsed = new bool[atomForceRec.Count()]; - memset((void *) particleUsed, false, atomForceRec.Count() * sizeof(bool)); + memset((void *)particleUsed, false, atomForceRec.Count() * sizeof(bool)); #if ENSEMBLE == GEMC || ENSEMBLE == GCMC - memset((void *) particleUsed, false, atomForceRec.Count() * sizeof(bool)); + memset((void *)particleUsed, false, atomForceRec.Count() * sizeof(bool)); MoleculeLookup::box_iterator thisMol = molLookup.BoxBegin(box); MoleculeLookup::box_iterator end = molLookup.BoxEnd(box); - while(thisMol != end) { + while (thisMol != end) { uint molIndex = *thisMol; uint length = mols.GetKind(molIndex).NumAtoms(); uint start = mols.MolStart(molIndex); - for(uint p = 0; p < length; p++) { + for (uint p = 0; p < length; p++) { atomForceRec.Set(start + p, 0.0, 0.0, 0.0); particleUsed[start + p] = true; } @@ -1560,38 +1521,24 @@ void Ewald::BoxForceReciprocal(XYZArray const& molCoords, thisMol++; } #else - //Only one box, so clear all atoms and molecules and mark all particles as Used + // Only one box, so clear all atoms and molecules and mark all particles as + // Used atomForceRec.Reset(); molForceRec.Reset(); - memset((void *) particleUsed, true, atomForceRec.Count() * sizeof(bool)); + memset((void *)particleUsed, true, atomForceRec.Count() * sizeof(bool)); #endif CallBoxForceReciprocalGPU( - ff.particles->getCUDAVars(), - atomForceRec, - molForceRec, - particleCharge, - particleMol, - particleHasNoCharge, - particleUsed, - startMol, - lengthMol, - ff.alpha[box], - ff.alphaSq[box], - num::qqFact, - constValue, - imageSizeRef[box], - molCoords, - currentAxes, - box - ); + ff.particles->getCUDAVars(), atomForceRec, molForceRec, particleCharge, + particleMol, particleHasNoCharge, particleUsed, startMol, lengthMol, + constValue, imageSizeRef[box], molCoords, currentAxes, box); delete[] particleUsed; #else // molecule iterator MoleculeLookup::box_iterator thisMol = molLookup.BoxBegin(box); MoleculeLookup::box_iterator end = molLookup.BoxEnd(box); - while(thisMol != end) { + while (thisMol != end) { uint molIndex = *thisMol; uint length, start, p; double distSq; @@ -1601,14 +1548,14 @@ void Ewald::BoxForceReciprocal(XYZArray const& molCoords, start = mols.MolStart(molIndex); double lambdaCoef = GetLambdaCoef(molIndex, box); - for(p = start; p < start + length; p++) { + for (p = start; p < start + length; p++) { double X = 0.0, Y = 0.0, Z = 0.0; - if(!particleHasNoCharge[p]) { + if (!particleHasNoCharge[p]) { // subtract the intra forces(correction) - for(uint j = start; j < start + length; j++) { - //no self term in force - if(p != j) { + for (uint j = start; j < start + length; j++) { + // no self term in force + if (p != j) { currentAxes.InRcut(distSq, distVect, molCoords, p, j, box); double dist = sqrt(distSq); double expConstValue = exp(-1.0 * ff.alphaSq[box] * distSq); @@ -1622,13 +1569,16 @@ void Ewald::BoxForceReciprocal(XYZArray const& molCoords, } } #ifdef _OPENMP - #pragma omp parallel for default(none) shared(box, lambdaCoef, molCoords, p) reduction(+:X, Y, Z) +#pragma omp parallel for default(none) shared(box, lambdaCoef, molCoords, p) \ + reduction(+ : X, Y, Z) #endif - for(int i = 0; i < (int) imageSizeRef[box]; i++) { - double dot = Dot(p, kxRef[box][i], kyRef[box][i], kzRef[box][i], molCoords); + for (int i = 0; i < (int)imageSizeRef[box]; i++) { + double dot = + Dot(p, kxRef[box][i], kyRef[box][i], kzRef[box][i], molCoords); - double factor = 2.0 * particleCharge[p] * prefactRef[box][i] * lambdaCoef * - (sin(dot) * sumRnew[box][i] - cos(dot) * sumInew[box][i]); + double factor = + 2.0 * particleCharge[p] * prefactRef[box][i] * lambdaCoef * + (sin(dot) * sumRnew[box][i] - cos(dot) * sumInew[box][i]); X += factor * kxRef[box][i]; Y += factor * kyRef[box][i]; @@ -1645,9 +1595,8 @@ void Ewald::BoxForceReciprocal(XYZArray const& molCoords, } } -double Ewald::GetLambdaCoef(uint molA, uint box) const -{ +double Ewald::GetLambdaCoef(uint molA, uint box) const { double lambda = lambdaRef.GetLambdaCoulomb(molA, box); - //Each charge gets sq root of it. + // Each charge gets sq root of it. return sqrt(lambda); } diff --git a/src/Ewald.h b/src/Ewald.h index e1e1262e2..aa0139a54 100644 --- a/src/Ewald.h +++ b/src/Ewald.h @@ -1,22 +1,23 @@ -/******************************************************************************* -GPU OPTIMIZED MONTE CARLO (GOMC) 2.70 -Copyright (C) 2018 GOMC Group -A copy of the GNU General Public License can be found in the COPYRIGHT.txt -along with this program, also can be found at . -********************************************************************************/ +/****************************************************************************** +GPU OPTIMIZED MONTE CARLO (GOMC) Copyright (C) GOMC Group +A copy of the MIT License can be found in License.txt with this program or at +. +******************************************************************************/ #ifndef EWALD_H #define EWALD_H +#include + +#include +#include +#include + #include "BasicTypes.h" #include "EnergyTypes.h" -#include "Molecules.h" #include "Forcefield.h" -#include "TrialMol.h" #include "MoleculeLookup.h" -#include -#include -#include -#include +#include "Molecules.h" +#include "TrialMol.h" #ifdef _OPENMP #include #endif @@ -42,109 +43,106 @@ class BoxDimensions; class CalculateEnergy; class Lambda; - -class Ewald -{ - //friend class CalculateEnergy; +class Ewald { + // friend class CalculateEnergy; public: - - Ewald(StaticVals & stat, System & sys); + Ewald(StaticVals &stat, System &sys); virtual ~Ewald(); virtual void Init(); virtual void AllocMem(); - //initialize term used for ewald calculation - virtual void RecipInit(uint box, BoxDimensions const& boxAxes); + // initialize term used for ewald calculation + virtual void RecipInit(uint box, BoxDimensions const &boxAxes); - //initialize wave vector for orthogonal box - virtual void RecipInitOrth(uint box, BoxDimensions const& boxAxes); + // initialize wave vector for orthogonal box + virtual void RecipInitOrth(uint box, BoxDimensions const &boxAxes); - //initialize wave vector for non-orthogonal box - virtual void RecipInitNonOrth(uint box, BoxDimensions const& boxAxes); + // initialize wave vector for non-orthogonal box + virtual void RecipInitNonOrth(uint box, BoxDimensions const &boxAxes); - //Get initial estimate of memory required - void RecipCountInit(uint box, BoxDimensions const& boxAxes); + // Get initial estimate of memory required + void RecipCountInit(uint box, BoxDimensions const &boxAxes); - //compute reciprocal term for a box with a new volume - virtual void BoxReciprocalSetup(uint box, XYZArray const& molCoords); + // compute reciprocal term for a box with a new volume + virtual void BoxReciprocalSetup(uint box, XYZArray const &molCoords); - //compute reciprocal term for a box when not testing a volume change - virtual void BoxReciprocalSums(uint box, XYZArray const& molCoords); + // compute reciprocal term for a box when not testing a volume change + virtual void BoxReciprocalSums(uint box, XYZArray const &molCoords); - //calculate reciprocal energy term for a box + // calculate reciprocal energy term for a box virtual double BoxReciprocal(uint box, bool isNewVolume) const; - //calculate self term for a box + // calculate self term for a box virtual double BoxSelf(uint box) const; - //calculate reciprocal force term for a box - virtual Virial VirialReciprocal(Virial& virial, uint box) const; + // calculate reciprocal force term for a box + virtual Virial VirialReciprocal(Virial &virial, uint box) const; - //calculate reciprocal term for displacement and rotation move - virtual double MolReciprocal(XYZArray const& molCoords, const uint molIndex, + // calculate reciprocal term for displacement and rotation move + virtual double MolReciprocal(XYZArray const &molCoords, const uint molIndex, const uint box); - //calculate reciprocal term for lambdaNew and Old with same coordinates - virtual double ChangeLambdaRecip(XYZArray const& molCoords, const double lambdaOld, - const double lambdaNew, const uint molIndex, - const uint box); + // calculate reciprocal term for lambdaNew and Old with same coordinates + virtual double ChangeLambdaRecip(XYZArray const &molCoords, + const double lambdaOld, + const double lambdaNew, const uint molIndex, + const uint box); - //calculate correction term for a molecule - virtual double MolCorrection(uint molIndex, uint box)const; + // calculate correction term for a molecule + virtual double MolCorrection(uint molIndex, uint box) const; - //calculate reciprocal term in destination box for swap move + // calculate reciprocal term in destination box for swap move virtual double SwapDestRecip(const cbmc::TrialMol &newMol, const uint box, const int molIndex); - //calculate reciprocal term in source box for swap move - virtual double SwapSourceRecip(const cbmc::TrialMol &oldMol, - const uint box, const int molIndex); + // calculate reciprocal term in source box for swap move + virtual double SwapSourceRecip(const cbmc::TrialMol &oldMol, const uint box, + const int molIndex); - //calculate reciprocal term for inserting some molecules (kindA) in - //destination box and removing a molecule (kindB) from destination box - virtual double MolExchangeReciprocal(const std::vector &newMol, - const std::vector &oldMol, - const std::vector &molIndexNew, - const std::vector &molIndexOld, - bool first_call); + // calculate reciprocal term for inserting some molecules (kindA) in + // destination box and removing a molecule (kindB) from destination box + virtual double + MolExchangeReciprocal(const std::vector &newMol, + const std::vector &oldMol, + const std::vector &molIndexNew, + const std::vector &molIndexOld, bool first_call); - //calculate correction term after swap move, with lambda = 1 - virtual double SwapCorrection(const cbmc::TrialMol& trialMol) const; + // calculate correction term after swap move, with lambda = 1 + virtual double SwapCorrection(const cbmc::TrialMol &trialMol) const; - //calculate correction term after swap move, with system lambda - virtual double SwapCorrection(const cbmc::TrialMol& trialMol, + // calculate correction term after swap move, with system lambda + virtual double SwapCorrection(const cbmc::TrialMol &trialMol, const uint molIndex) const; - //back up reciprocal value to Ref (will be called during initialization) + // back up reciprocal value to Ref (will be called during initialization) virtual void SetRecipRef(uint box); - //update reciprocal values + // update reciprocal values virtual void UpdateRecip(uint box); - //copy reciprocal values from ref to new + // copy reciprocal values from ref to new virtual void CopyRecip(uint box); - //update kx, ky, kz, hsqr and prefact + // update kx, ky, kz, hsqr and prefact virtual void UpdateRecipVec(uint box); - //calculate self term after swap move - virtual double SwapSelf(const cbmc::TrialMol& trialMol) const; + // calculate self term after swap move + virtual double SwapSelf(const cbmc::TrialMol &trialMol) const; - //restore cosMol and sinMol + // restore cosMol and sinMol virtual void RestoreMol(int molIndex); - //Find the largest kvector + // Find the largest kvector uint findLargeImage(); - //update sinMol and cosMol + // update sinMol and cosMol virtual void exgMolCache(); - //backup the whole cosMolRef & sinMolRef into cosMolBoxRecip & sinMolBoxRecip + // backup the whole cosMolRef & sinMolRef into cosMolBoxRecip & sinMolBoxRecip virtual void backupMolCache(); - /// This function performs three actions: /// 1. Initialize k vectors /// 2. Run BoxReciprocalSetup to calculate sumRnew and sumInew vectors @@ -152,29 +150,28 @@ class Ewald /// @param bool: whether to print the vector size virtual void UpdateVectorsAndRecipTerms(bool output); - //calculate reciprocal force term for a box with molCoords - virtual void BoxForceReciprocal(XYZArray const& molCoords, - XYZArray& atomForceRec, - XYZArray& molForceRec, + // calculate reciprocal force term for a box with molCoords + virtual void BoxForceReciprocal(XYZArray const &molCoords, + XYZArray &atomForceRec, XYZArray &molForceRec, uint box); double GetLambdaCoef(uint molA, uint box) const; - //It's called in free energy calculation to calculate the change in + // It's called in free energy calculation to calculate the change in // self energy in all lambda states virtual void ChangeSelf(Energy *energyDiff, Energy &dUdL_Coul, const std::vector &lambda_Coul, const uint iState, const uint molIndex, const uint box) const; - //It's called in free energy calculation to calculate the change in + // It's called in free energy calculation to calculate the change in // correction energy in all lambda states virtual void ChangeCorrection(Energy *energyDiff, Energy &dUdL_Coul, const std::vector &lambda_Coul, const uint iState, const uint molIndex, const uint box) const; - //It's called in free energy calculation to calculate the change in + // It's called in free energy calculation to calculate the change in // reciprocal energy in all lambda states virtual void ChangeRecip(Energy *energyDiff, Energy &dUdL_Coul, const std::vector &lambda_Coul, @@ -185,25 +182,25 @@ class Ewald double currentEnergyRecip[BOXES_WITH_U_NB]; protected: - const Forcefield& ff; - const Molecules& mols; - const Coordinates& currentCoords; - const MoleculeLookup& molLookup; - const BoxDimensions& currentAxes; - const COM& currentCOM; + const Forcefield &ff; + const Molecules &mols; + const Coordinates ¤tCoords; + const MoleculeLookup &molLookup; + const BoxDimensions ¤tAxes; + const COM ¤tCOM; const SystemPotential &sysPotRef; - const Lambda& lambdaRef; + const Lambda &lambdaRef; bool electrostatic, ewald, multiParticleEnabled; double alpha; double recip_rcut, recip_rcut_Sq; uint *imageSize; uint *imageSizeRef; - //const uint imageTotal = GetImageSize(); + // const uint imageTotal = GetImageSize(); uint imageTotal; uint *kmax; - double **sumRnew; //cosine series - double **sumInew; //sine series + double **sumRnew; // cosine series + double **sumInew; // sine series double **sumRref; double **sumIref; @@ -213,7 +210,6 @@ class Ewald double **hsqr, **hsqrRef; double **prefact, **prefactRef; - std::vector particleKind; std::vector particleMol; @@ -229,9 +225,6 @@ class Ewald std::vector particleCharge; // which atoms don't have charge std::vector particleHasNoCharge; - }; - - #endif /*EWALD_H*/ diff --git a/src/EwaldCached.cpp b/src/EwaldCached.cpp index 5be1803ec..bfc794557 100644 --- a/src/EwaldCached.cpp +++ b/src/EwaldCached.cpp @@ -1,35 +1,34 @@ -/******************************************************************************* -GPU OPTIMIZED MONTE CARLO (GOMC) 2.70 -Copyright (C) 2018 GOMC Group -A copy of the GNU General Public License can be found in the COPYRIGHT.txt -along with this program, also can be found at . -********************************************************************************/ +/****************************************************************************** +GPU OPTIMIZED MONTE CARLO (GOMC) Copyright (C) GOMC Group +A copy of the MIT License can be found in License.txt with this program or at +. +******************************************************************************/ #include "EwaldCached.h" -#include "StaticVals.h" + #include "GOMCEventsProfile.h" +#include "StaticVals.h" using namespace geom; - -template< class T > void SafeDeleteArray( T*& pVal ) -{ +template void SafeDeleteArray(T *&pVal) { delete[] pVal; pVal = NULL; } -EwaldCached::EwaldCached(StaticVals & stat, System & sys) : Ewald(stat, sys) +EwaldCached::EwaldCached(StaticVals &stat, System &sys) + : Ewald(stat, sys) #if ENSEMBLE == GEMC - , GEMC_KIND(stat.kindOfGEMC) + , + GEMC_KIND(stat.kindOfGEMC) #endif -{} - - -EwaldCached::~EwaldCached() { +} + +EwaldCached::~EwaldCached() { #ifdef _OPENMP - #pragma omp parallel for default(none) +#pragma omp parallel for default(none) #endif - for (int i = 0; i < (int) mols.count; i++) { + for (int i = 0; i < (int)mols.count; i++) { SafeDeleteArray(cosMolRef[i]); SafeDeleteArray(sinMolRef[i]); SafeDeleteArray(cosMolBoxRecip[i]); @@ -45,15 +44,14 @@ EwaldCached::~EwaldCached() SafeDeleteArray(sinMolRestore); } -void EwaldCached::Init() -{ - for(uint m = 0; m < mols.count; ++m) { - const MoleculeKind& molKind = mols.GetKind(m); - for(uint a = 0; a < molKind.NumAtoms(); ++a) { +void EwaldCached::Init() { + for (uint m = 0; m < mols.count; ++m) { + const MoleculeKind &molKind = mols.GetKind(m); + for (uint a = 0; a < molKind.NumAtoms(); ++a) { particleKind.push_back(molKind.AtomKind(a)); particleMol.push_back(m); particleCharge.push_back(molKind.AtomCharge(a)); - if(std::abs(molKind.AtomCharge(a)) < 1e-9) { + if (std::abs(molKind.AtomCharge(a)) < 1e-9) { particleHasNoCharge.push_back(true); } else { particleHasNoCharge.push_back(false); @@ -62,26 +60,25 @@ void EwaldCached::Init() } AllocMem(); - //initialize K vectors and reciprocal terms + // initialize K vectors and reciprocal terms UpdateVectorsAndRecipTerms(true); } -void EwaldCached::AllocMem() -{ - //Use the base class member function to allocate base class data members +void EwaldCached::AllocMem() { + // Use the base class member function to allocate base class data members Ewald::AllocMem(); cosMolRestore = new double[imageTotal]; sinMolRestore = new double[imageTotal]; - cosMolRef = new double*[mols.count]; - sinMolRef = new double*[mols.count]; - cosMolBoxRecip = new double*[mols.count]; - sinMolBoxRecip = new double*[mols.count]; + cosMolRef = new double *[mols.count]; + sinMolRef = new double *[mols.count]; + cosMolBoxRecip = new double *[mols.count]; + sinMolBoxRecip = new double *[mols.count]; #ifdef _OPENMP - #pragma omp parallel for default(none) +#pragma omp parallel for default(none) #endif - for (int i = 0; i < (int) mols.count; i++) { + for (int i = 0; i < (int)mols.count; i++) { cosMolRef[i] = new double[imageTotal]; sinMolRef[i] = new double[imageTotal]; cosMolBoxRecip[i] = new double[imageTotal]; @@ -89,51 +86,52 @@ void EwaldCached::AllocMem() } } - -//calculate reciprocal terms for a box. Should be called only at -//the start of the simulation to initialize the settings and when -//testing a change in box dimensions, such as a volume transfer. -void EwaldCached::BoxReciprocalSetup(uint box, XYZArray const& molCoords) -{ +// calculate reciprocal terms for a box. Should be called only at +// the start of the simulation to initialize the settings and when +// testing a change in box dimensions, such as a volume transfer. +void EwaldCached::BoxReciprocalSetup(uint box, XYZArray const &molCoords) { if (box < BOXES_WITH_U_NB) { GOMC_EVENT_START(1, GomcProfileEvent::RECIP_BOX_SETUP); MoleculeLookup::box_iterator thisMol = molLookup.BoxBegin(box); MoleculeLookup::box_iterator end = molLookup.BoxEnd(box); #ifdef _OPENMP - #pragma omp parallel default(none) shared(box) -#endif +#pragma omp parallel sections default(none) shared(box) { +#pragma omp section std::memset(sumRnew[box], 0.0, sizeof(double) * imageSize[box]); +#pragma omp section std::memset(sumInew[box], 0.0, sizeof(double) * imageSize[box]); } +#else + std::memset(sumRnew[box], 0.0, sizeof(double) * imageSize[box]); + std::memset(sumInew[box], 0.0, sizeof(double) * imageSize[box]); +#endif while (thisMol != end) { - MoleculeKind const& thisKind = mols.GetKind(*thisMol); + MoleculeKind const &thisKind = mols.GetKind(*thisMol); double lambdaCoef = GetLambdaCoef(*thisMol, box); uint startAtom = mols.MolStart(*thisMol); #ifdef _OPENMP - #pragma omp parallel for default(none) shared(box, lambdaCoef, molCoords, \ - startAtom, thisKind, thisMol) +#pragma omp parallel for default(none) \ + shared(box, lambdaCoef, molCoords, startAtom, thisKind, thisMol) #endif - for (int i = 0; i < (int) imageSize[box]; i++) { + for (int i = 0; i < (int)imageSize[box]; i++) { cosMolRef[*thisMol][i] = 0.0; sinMolRef[*thisMol][i] = 0.0; for (uint j = 0; j < thisKind.NumAtoms(); j++) { - if(particleHasNoCharge[startAtom + j]) { + if (particleHasNoCharge[startAtom + j]) { continue; } double dotProduct = Dot(mols.MolStart(*thisMol) + j, kx[box][i], ky[box][i], kz[box][i], molCoords); - //cache the Cos and sin term with lambda = 1 - cosMolRef[*thisMol][i] += (thisKind.AtomCharge(j) * - cos(dotProduct)); - sinMolRef[*thisMol][i] += (thisKind.AtomCharge(j) * - sin(dotProduct)); + // cache the Cos and sin term with lambda = 1 + cosMolRef[*thisMol][i] += (thisKind.AtomCharge(j) * cos(dotProduct)); + sinMolRef[*thisMol][i] += (thisKind.AtomCharge(j) * sin(dotProduct)); } - //store the summation with system lambda + // store the summation with system lambda sumRnew[box][i] += (lambdaCoef * cosMolRef[*thisMol][i]); sumInew[box][i] += (lambdaCoef * sinMolRef[*thisMol][i]); } @@ -144,53 +142,54 @@ void EwaldCached::BoxReciprocalSetup(uint box, XYZArray const& molCoords) } } - -//Calculate reciprocal terms for a box, when an updated value is needed -//because the number and location of molecules could have changed since -//the volume was set. Examples include MultiParticle and Molecule Exchange -//moves. For these calls, we need to use the Reference settings, since -//these hold the information for the current box dimensions. -void EwaldCached::BoxReciprocalSums(uint box, XYZArray const& molCoords) -{ +// Calculate reciprocal terms for a box, when an updated value is needed +// because the number and location of molecules could have changed since +// the volume was set. Examples include MultiParticle and Molecule Exchange +// moves. For these calls, we need to use the Reference settings, since +// these hold the information for the current box dimensions. +void EwaldCached::BoxReciprocalSums(uint box, XYZArray const &molCoords) { if (box < BOXES_WITH_U_NB) { GOMC_EVENT_START(1, GomcProfileEvent::RECIP_BOX_SETUP); MoleculeLookup::box_iterator thisMol = molLookup.BoxBegin(box); MoleculeLookup::box_iterator end = molLookup.BoxEnd(box); #ifdef _OPENMP - #pragma omp parallel default(none) shared(box) -#endif +#pragma omp parallel sections default(none) shared(box) { +#pragma omp section std::memset(sumRnew[box], 0.0, sizeof(double) * imageSizeRef[box]); +#pragma omp section std::memset(sumInew[box], 0.0, sizeof(double) * imageSizeRef[box]); } +#else + std::memset(sumRnew[box], 0.0, sizeof(double) * imageSizeRef[box]); + std::memset(sumInew[box], 0.0, sizeof(double) * imageSizeRef[box]); +#endif while (thisMol != end) { - MoleculeKind const& thisKind = mols.GetKind(*thisMol); + MoleculeKind const &thisKind = mols.GetKind(*thisMol); double lambdaCoef = GetLambdaCoef(*thisMol, box); uint startAtom = mols.MolStart(*thisMol); #ifdef _OPENMP - #pragma omp parallel for default(none) shared(box, lambdaCoef, molCoords, \ - startAtom, thisKind, thisMol) +#pragma omp parallel for default(none) \ + shared(box, lambdaCoef, molCoords, startAtom, thisKind, thisMol) #endif - for (int i = 0; i < (int) imageSizeRef[box]; i++) { + for (int i = 0; i < (int)imageSizeRef[box]; i++) { cosMolRef[*thisMol][i] = 0.0; sinMolRef[*thisMol][i] = 0.0; for (uint j = 0; j < thisKind.NumAtoms(); j++) { - if(particleHasNoCharge[startAtom + j]) { + if (particleHasNoCharge[startAtom + j]) { continue; } double dotProduct = Dot(mols.MolStart(*thisMol) + j, kxRef[box][i], kyRef[box][i], kzRef[box][i], molCoords); - //cache the Cos and sin term with lambda = 1 - cosMolRef[*thisMol][i] += (thisKind.AtomCharge(j) * - cos(dotProduct)); - sinMolRef[*thisMol][i] += (thisKind.AtomCharge(j) * - sin(dotProduct)); + // cache the Cos and sin term with lambda = 1 + cosMolRef[*thisMol][i] += (thisKind.AtomCharge(j) * cos(dotProduct)); + sinMolRef[*thisMol][i] += (thisKind.AtomCharge(j) * sin(dotProduct)); } - //store the summation with system lambda + // store the summation with system lambda sumRnew[box][i] += (lambdaCoef * cosMolRef[*thisMol][i]); sumInew[box][i] += (lambdaCoef * sinMolRef[*thisMol][i]); } @@ -201,22 +200,23 @@ void EwaldCached::BoxReciprocalSums(uint box, XYZArray const& molCoords) } } - -//Calculate reciprocal energy for a box. This function is called for two reasons: +// Calculate reciprocal energy for a box. This function is called for two +// reasons: // 1. During a volume move, we call this function to total the sums for the new -// volume. For these calls, need to total the sums with the new volume settings. -// 2. During a Molecule Exchange or MultiParticle move, we need to recompute these +// volume. For these calls, need to total the sums with the new volume +// settings. +// 2. During a Molecule Exchange or MultiParticle move, we need to recompute +// these // sums for the current volume, since the number and location of molecules // could have changed since the volume was set. For these calls, we need to -// use the Reference settings, since these hold the information for the current -// box dimensions. Also called at the start of the simulation, after the -// Reference volume parameters have been set. -double EwaldCached::BoxReciprocal(uint box, bool isNewVolume) const -{ +// use the Reference settings, since these hold the information for the +// current box dimensions. Also called at the start of the simulation, after +// the Reference volume parameters have been set. +double EwaldCached::BoxReciprocal(uint box, bool isNewVolume) const { double energyRecip = 0.0; if (box < BOXES_WITH_U_NB) { - //GOMC_EVENT_START(1, GomcProfileEvent::RECIP_BOX_ENERGY); + // GOMC_EVENT_START(1, GomcProfileEvent::RECIP_BOX_ENERGY); double *prefactPtr; int imageSzVal; if (isNewVolume) { @@ -227,46 +227,38 @@ double EwaldCached::BoxReciprocal(uint box, bool isNewVolume) const imageSzVal = static_cast(imageSizeRef[box]); } #ifdef _OPENMP - #pragma omp parallel for default(none) shared(box, imageSzVal, prefactPtr) \ - reduction(+:energyRecip) +#pragma omp parallel for default(none) shared(box, imageSzVal, prefactPtr) \ + reduction(+ : energyRecip) #endif for (int i = 0; i < imageSzVal; i++) { energyRecip += ((sumRnew[box][i] * sumRnew[box][i] + sumInew[box][i] * sumInew[box][i]) * - prefactPtr[i]); + prefactPtr[i]); } - //GOMC_EVENT_STOP(1, GomcProfileEvent::RECIP_BOX_ENERGY); + // GOMC_EVENT_STOP(1, GomcProfileEvent::RECIP_BOX_ENERGY); } return energyRecip; } -//calculate reciprocal term for displacement and rotation move -double EwaldCached::MolReciprocal(XYZArray const& molCoords, - const uint molIndex, - const uint box) -{ +// calculate reciprocal term for displacement and rotation move +double EwaldCached::MolReciprocal(XYZArray const &molCoords, + const uint molIndex, const uint box) { double energyRecipNew = 0.0; if (box < BOXES_WITH_U_NB) { GOMC_EVENT_START(1, GomcProfileEvent::RECIP_MOL_ENERGY); - MoleculeKind const& thisKind = mols.GetKind(molIndex); + MoleculeKind const &thisKind = mols.GetKind(molIndex); uint length = thisKind.NumAtoms(); uint startAtom = mols.MolStart(molIndex); double lambdaCoef = GetLambdaCoef(molIndex, box); #ifdef _OPENMP -#if GCC_VERSION >= 90000 - #pragma omp parallel for default(none) shared(lambdaCoef, length, molCoords, \ - startAtom, thisKind, box, molIndex) \ -reduction(+:energyRecipNew) -#else - #pragma omp parallel for default(none) shared(lambdaCoef, length, molCoords, \ - startAtom, thisKind) \ -reduction(+:energyRecipNew) -#endif +#pragma omp parallel for default(none) \ + shared(lambdaCoef, length, molCoords, startAtom, thisKind) \ + reduction(+ : energyRecipNew) firstprivate(box, molIndex) #endif - for (int i = 0; i < (int) imageSizeRef[box]; i++) { + for (int i = 0; i < (int)imageSizeRef[box]; i++) { double sumRealNew = 0.0; double sumImaginaryNew = 0.0; double sumRealOld = cosMolRef[molIndex][i]; @@ -275,26 +267,26 @@ reduction(+:energyRecipNew) sinMolRestore[i] = sinMolRef[molIndex][i]; for (uint p = 0; p < length; ++p) { - if(particleHasNoCharge[startAtom + p]) { + if (particleHasNoCharge[startAtom + p]) { continue; } - double dotProductNew = Dot(p, kxRef[box][i], - kyRef[box][i], kzRef[box][i], - molCoords); + double dotProductNew = + Dot(p, kxRef[box][i], kyRef[box][i], kzRef[box][i], molCoords); sumRealNew += (thisKind.AtomCharge(p) * cos(dotProductNew)); sumImaginaryNew += (thisKind.AtomCharge(p) * sin(dotProductNew)); } - sumRnew[box][i] = sumRref[box][i] + lambdaCoef * - (sumRealNew - sumRealOld); - sumInew[box][i] = sumIref[box][i] + lambdaCoef * - (sumImaginaryNew - sumImaginaryOld); + sumRnew[box][i] = + sumRref[box][i] + lambdaCoef * (sumRealNew - sumRealOld); + sumInew[box][i] = + sumIref[box][i] + lambdaCoef * (sumImaginaryNew - sumImaginaryOld); cosMolRef[molIndex][i] = sumRealNew; sinMolRef[molIndex][i] = sumImaginaryNew; - energyRecipNew += (sumRnew[box][i] * sumRnew[box][i] + sumInew[box][i] - * sumInew[box][i]) * prefactRef[box][i]; + energyRecipNew += (sumRnew[box][i] * sumRnew[box][i] + + sumInew[box][i] * sumInew[box][i]) * + prefactRef[box][i]; } GOMC_EVENT_STOP(1, GomcProfileEvent::RECIP_MOL_ENERGY); } @@ -302,70 +294,63 @@ reduction(+:energyRecipNew) return energyRecipNew - sysPotRef.boxEnergy[box].recip; } -//calculate reciprocal term in destination box for swap move -//No need to scale the charge with lambda, since this function will not be +// calculate reciprocal term in destination box for swap move +// No need to scale the charge with lambda, since this function will not be // called in free energy of NeMTMC -double EwaldCached::SwapDestRecip(const cbmc::TrialMol &newMol, - const uint box, - const int molIndex) -{ +double EwaldCached::SwapDestRecip(const cbmc::TrialMol &newMol, const uint box, + const int molIndex) { GOMC_EVENT_START(1, GomcProfileEvent::RECIP_SWAP_ENERGY); double energyRecipNew = 0.0; double energyRecipOld = 0.0; #ifdef _OPENMP -#if GCC_VERSION >= 90000 - #pragma omp parallel default(none) shared(molIndex) -#else - #pragma omp parallel default(none) -#endif -#endif +#pragma omp parallel sections default(none) firstprivate(molIndex) { - std::memcpy(cosMolRestore, cosMolRef[molIndex], sizeof(double)*imageTotal); - std::memcpy(sinMolRestore, sinMolRef[molIndex], sizeof(double)*imageTotal); +#pragma omp section + std::memcpy(cosMolRestore, cosMolRef[molIndex], + sizeof(double) * imageTotal); +#pragma omp section + std::memcpy(sinMolRestore, sinMolRef[molIndex], + sizeof(double) * imageTotal); } +#else + std::memcpy(cosMolRestore, cosMolRef[molIndex], sizeof(double) * imageTotal); + std::memcpy(sinMolRestore, sinMolRef[molIndex], sizeof(double) * imageTotal); +#endif if (box < BOXES_WITH_U_NB) { - MoleculeKind const& thisKind = newMol.GetKind(); + MoleculeKind const &thisKind = newMol.GetKind(); XYZArray molCoords = newMol.GetCoords(); uint length = thisKind.NumAtoms(); uint startAtom = mols.MolStart(molIndex); #ifdef _OPENMP -#if GCC_VERSION >= 90000 - #pragma omp parallel for default(none) shared(length, molCoords, startAtom, \ - thisKind, box, molIndex) \ -reduction(+:energyRecipNew) -#else - #pragma omp parallel for default(none) shared(length, molCoords, startAtom, \ - thisKind) \ -reduction(+:energyRecipNew) -#endif +#pragma omp parallel for default(none) \ + shared(length, molCoords, startAtom, thisKind) firstprivate(box, molIndex) \ + reduction(+ : energyRecipNew) #endif - for (int i = 0; i < (int) imageSizeRef[box]; i++) { + for (int i = 0; i < (int)imageSizeRef[box]; i++) { cosMolRef[molIndex][i] = 0.0; sinMolRef[molIndex][i] = 0.0; for (uint p = 0; p < length; ++p) { - if(particleHasNoCharge[startAtom + p]) { + if (particleHasNoCharge[startAtom + p]) { continue; } - double dotProductNew = Dot(p, kxRef[box][i], - kyRef[box][i], kzRef[box][i], - molCoords); - cosMolRef[molIndex][i] += (thisKind.AtomCharge(p) * - cos(dotProductNew)); - sinMolRef[molIndex][i] += (thisKind.AtomCharge(p) * - sin(dotProductNew)); + double dotProductNew = + Dot(p, kxRef[box][i], kyRef[box][i], kzRef[box][i], molCoords); + cosMolRef[molIndex][i] += (thisKind.AtomCharge(p) * cos(dotProductNew)); + sinMolRef[molIndex][i] += (thisKind.AtomCharge(p) * sin(dotProductNew)); } - //sumRealNew; + // sumRealNew; sumRnew[box][i] = sumRref[box][i] + cosMolRef[molIndex][i]; - //sumImaginaryNew; + // sumImaginaryNew; sumInew[box][i] = sumIref[box][i] + sinMolRef[molIndex][i]; - energyRecipNew += (sumRnew[box][i] * sumRnew[box][i] + sumInew[box][i] - * sumInew[box][i]) * prefactRef[box][i]; + energyRecipNew += (sumRnew[box][i] * sumRnew[box][i] + + sumInew[box][i] * sumInew[box][i]) * + prefactRef[box][i]; } energyRecipOld = sysPotRef.boxEnergy[box].recip; @@ -375,31 +360,27 @@ reduction(+:energyRecipNew) return energyRecipNew - energyRecipOld; } - -//calculate reciprocal term in source box for swap move -//No need to scale the charge with lambda, since this function will not be +// calculate reciprocal term in source box for swap move +// No need to scale the charge with lambda, since this function will not be // called in free energy of NeMTMC double EwaldCached::SwapSourceRecip(const cbmc::TrialMol &oldMol, - const uint box, const int molIndex) -{ + const uint box, const int molIndex) { double energyRecipNew = 0.0; double energyRecipOld = 0.0; if (box < BOXES_WITH_U_NB) { GOMC_EVENT_START(1, GomcProfileEvent::RECIP_SWAP_ENERGY); #ifdef _OPENMP -#if GCC_VERSION >= 90000 - #pragma omp parallel for default(none) shared(box) reduction(+:energyRecipNew) -#else - #pragma omp parallel for default(none) reduction(+:energyRecipNew) -#endif +#pragma omp parallel for default(none) firstprivate(box) \ + reduction(+ : energyRecipNew) #endif - for (int i = 0; i < (int) imageSizeRef[box]; i++) { + for (int i = 0; i < (int)imageSizeRef[box]; i++) { sumRnew[box][i] = sumRref[box][i] - cosMolRestore[i]; sumInew[box][i] = sumIref[box][i] - sinMolRestore[i]; - energyRecipNew += (sumRnew[box][i] * sumRnew[box][i] + sumInew[box][i] - * sumInew[box][i]) * prefactRef[box][i]; + energyRecipNew += (sumRnew[box][i] * sumRnew[box][i] + + sumInew[box][i] * sumInew[box][i]) * + prefactRef[box][i]; } energyRecipOld = sysPotRef.boxEnergy[box].recip; @@ -408,78 +389,73 @@ double EwaldCached::SwapSourceRecip(const cbmc::TrialMol &oldMol, return energyRecipNew - energyRecipOld; } -//calculate reciprocal term for inserting some molecules (kindA) in destination +// calculate reciprocal term for inserting some molecules (kindA) in destination // box and removing a molecule (kindB) from destination box -double EwaldCached::MolExchangeReciprocal(const std::vector &newMol, - const std::vector &oldMol, - const std::vector &molIndexNew, - const std::vector &molIndexOld) -{ - //This function should not be called in IDExchange move - std::cout << "Error: Cached Fourier method cannot be used while " << - "performing Molecule Exchange move!" << std::endl; +double +EwaldCached::MolExchangeReciprocal(const std::vector &newMol, + const std::vector &oldMol, + const std::vector &molIndexNew, + const std::vector &molIndexOld) { + // This function should not be called in IDExchange move + std::cout << "Error: Cached Fourier method cannot be used while " + << "performing Molecule Exchange move!" << std::endl; exit(EXIT_FAILURE); return 0.0; } -//calculate reciprocal term for lambdaNew and Old with same coordinates -double EwaldCached::ChangeLambdaRecip(XYZArray const& molCoords, const double lambdaOld, - const double lambdaNew, const uint molIndex, - const uint box) -{ - //This function should not be called in NeMTMC move - std::cout << "Error: Cached Fourier method cannot be used while " << - "performing non-equilibrium Mol-Transfer MC move (NeMTMC)!" << std::endl; +// calculate reciprocal term for lambdaNew and Old with same coordinates +double EwaldCached::ChangeLambdaRecip(XYZArray const &molCoords, + const double lambdaOld, + const double lambdaNew, + const uint molIndex, const uint box) { + // This function should not be called in NeMTMC move + std::cout << "Error: Cached Fourier method cannot be used while " + << "performing non-equilibrium Mol-Transfer MC move (NeMTMC)!" + << std::endl; exit(EXIT_FAILURE); return 0.0; } -//calculate reciprocal term for lambdaNew and Old with same coordinates +// calculate reciprocal term for lambdaNew and Old with same coordinates void EwaldCached::ChangeRecip(Energy *energyDiff, Energy &dUdL_Coul, const std::vector &lambda_Coul, const uint iState, const uint molIndex, - const uint box) const -{ - //Need to implement GPU + const uint box) const { + // Need to implement GPU uint lambdaSize = lambda_Coul.size(); - double *energyRecip = new double [lambdaSize]; + double *energyRecip = new double[lambdaSize]; std::fill_n(energyRecip, lambdaSize, 0.0); #if defined _OPENMP && _OPENMP >= 201511 // check if OpenMP version is 4.5 -#if GCC_VERSION >= 90000 - #pragma omp parallel for default(none) shared(lambda_Coul, lambdaSize, box, \ - iState, molIndex) \ -reduction(+:energyRecip[:lambdaSize]) -#else - #pragma omp parallel for default(none) shared(lambda_Coul, lambdaSize) \ - reduction(+:energyRecip[:lambdaSize]) -#endif +#pragma omp parallel for default(none) shared(lambda_Coul, lambdaSize) \ + reduction(+ : energyRecip[ : lambdaSize]) \ + firstprivate(box, iState, molIndex) #endif for (uint i = 0; i < imageSizeRef[box]; i++) { - for(uint s = 0; s < lambdaSize; s++) { - //Calculate the energy of other state + for (uint s = 0; s < lambdaSize; s++) { + // Calculate the energy of other state double coefDiff = sqrt(lambda_Coul[s]) - sqrt(lambda_Coul[iState]); - energyRecip[s] += prefactRef[box][i] * - ((sumRref[box][i] + coefDiff * cosMolRef[molIndex][i]) * - (sumRref[box][i] + coefDiff * cosMolRef[molIndex][i]) + - (sumIref[box][i] + coefDiff * sinMolRef[molIndex][i]) * - (sumIref[box][i] + coefDiff * sinMolRef[molIndex][i])); + energyRecip[s] += + prefactRef[box][i] * + ((sumRref[box][i] + coefDiff * cosMolRef[molIndex][i]) * + (sumRref[box][i] + coefDiff * cosMolRef[molIndex][i]) + + (sumIref[box][i] + coefDiff * sinMolRef[molIndex][i]) * + (sumIref[box][i] + coefDiff * sinMolRef[molIndex][i])); } } double energyRecipOld = sysPotRef.boxEnergy[box].recip; - for(uint s = 0; s < lambdaSize; s++) { - energyDiff[s].recip = energyRecip[s] - energyRecipOld; + for (uint s = 0; s < lambdaSize; s++) { + energyDiff[s].recip = energyRecip[s] - energyRecipOld; } - //Calculate du/dl of Reciprocal for current state - //energy difference E(lambda =1) - E(lambda = 0) + // Calculate du/dl of Reciprocal for current state + // energy difference E(lambda =1) - E(lambda = 0) dUdL_Coul.recip += energyDiff[lambdaSize - 1].recip - energyDiff[0].recip; - delete [] energyRecip; + delete[] energyRecip; } -//restore cosMol and sinMol -void EwaldCached::RestoreMol(int molIndex) -{ +// restore cosMol and sinMol +void EwaldCached::RestoreMol(int molIndex) { double *tempCos, *tempSin; tempCos = cosMolRef[molIndex]; tempSin = sinMolRef[molIndex]; @@ -489,9 +465,8 @@ void EwaldCached::RestoreMol(int molIndex) sinMolRestore = tempSin; } -//restore the whole cosMolRef & sinMolRef into cosMolBoxRecip & sinMolBoxRecip -void EwaldCached::exgMolCache() -{ +// restore the whole cosMolRef & sinMolRef into cosMolBoxRecip & sinMolBoxRecip +void EwaldCached::exgMolCache() { double **tempCos, **tempSin; tempCos = cosMolRef; tempSin = sinMolRef; @@ -501,16 +476,15 @@ void EwaldCached::exgMolCache() sinMolBoxRecip = tempSin; } -//backup the whole cosMolRef & sinMolRef into cosMolBoxRecip & sinMolBoxRecip -void EwaldCached::backupMolCache() -{ +// backup the whole cosMolRef & sinMolRef into cosMolBoxRecip & sinMolBoxRecip +void EwaldCached::backupMolCache() { #if ENSEMBLE == NPT || ENSEMBLE == NVT exgMolCache(); #else #ifdef _OPENMP - #pragma omp parallel for default(none) +#pragma omp parallel for default(none) #endif - for(int m = 0; m < (int) mols.count; m++) { + for (int m = 0; m < (int)mols.count; m++) { std::memcpy(cosMolBoxRecip[m], cosMolRef[m], sizeof(double) * imageTotal); std::memcpy(sinMolBoxRecip[m], sinMolRef[m], sizeof(double) * imageTotal); } diff --git a/src/EwaldCached.h b/src/EwaldCached.h index de9f93be8..e6da30716 100644 --- a/src/EwaldCached.h +++ b/src/EwaldCached.h @@ -1,77 +1,75 @@ -/******************************************************************************* -GPU OPTIMIZED MONTE CARLO (GOMC) 2.70 -Copyright (C) 2018 GOMC Group -A copy of the GNU General Public License can be found in the COPYRIGHT.txt -along with this program, also can be found at . -********************************************************************************/ -#ifndef EWALDCACHED_H -#define EWALDCACHED_H +/****************************************************************************** +GPU OPTIMIZED MONTE CARLO (GOMC) Copyright (C) GOMC Group +A copy of the MIT License can be found in License.txt with this program or at +. +******************************************************************************/ +#ifndef EWALD_CACHED_H +#define EWALD_CACHED_H #include "Ewald.h" -class EwaldCached : public Ewald -{ +class EwaldCached : public Ewald { public: - - EwaldCached(StaticVals & stat, System & sys); + EwaldCached(StaticVals &stat, System &sys); virtual ~EwaldCached(); virtual void Init(); virtual void AllocMem(); - //compute reciprocal term for a box with a new volume - virtual void BoxReciprocalSetup(uint box, XYZArray const& molCoords); + // compute reciprocal term for a box with a new volume + virtual void BoxReciprocalSetup(uint box, XYZArray const &molCoords); - //compute reciprocal term for a box when not testing a volume change - virtual void BoxReciprocalSums(uint box, XYZArray const& molCoords); + // compute reciprocal term for a box when not testing a volume change + virtual void BoxReciprocalSums(uint box, XYZArray const &molCoords); - //calculate reciprocal energy term for a box + // calculate reciprocal energy term for a box virtual double BoxReciprocal(uint box, bool isNewVolume) const; - //calculate reciprocal term for displacement and rotation move - virtual double MolReciprocal(XYZArray const& molCoords, const uint molIndex, + // calculate reciprocal term for displacement and rotation move + virtual double MolReciprocal(XYZArray const &molCoords, const uint molIndex, const uint box); - //calculate reciprocal term for lambdaNew and Old with same coordinates - virtual double ChangeLambdaRecip(XYZArray const& molCoords, const double lambdaOld, - const double lambdaNew, const uint molIndex, - const uint box); + // calculate reciprocal term for lambdaNew and Old with same coordinates + virtual double ChangeLambdaRecip(XYZArray const &molCoords, + const double lambdaOld, + const double lambdaNew, const uint molIndex, + const uint box); - //calculate reciprocal term in destination box for swap move + // calculate reciprocal term in destination box for swap move virtual double SwapDestRecip(const cbmc::TrialMol &newMol, const uint box, const int molIndex); - //calculate reciprocal term in source box for swap move - virtual double SwapSourceRecip(const cbmc::TrialMol &oldMol, - const uint box, const int molIndex); + // calculate reciprocal term in source box for swap move + virtual double SwapSourceRecip(const cbmc::TrialMol &oldMol, const uint box, + const int molIndex); - //calculate reciprocal term for inserting some molecules (kindA) in - //destination box and removing a molecule (kindB) from destination box - virtual double MolExchangeReciprocal(const std::vector &newMol, - const std::vector &oldMol, - const std::vector &molIndexNew, - const std::vector &molIndexOld); + // calculate reciprocal term for inserting some molecules (kindA) in + // destination box and removing a molecule (kindB) from destination box + virtual double + MolExchangeReciprocal(const std::vector &newMol, + const std::vector &oldMol, + const std::vector &molIndexNew, + const std::vector &molIndexOld); - //It's called in free energy calculation to calculate the change in + // It's called in free energy calculation to calculate the change in // reciprocal energy in all lambda states virtual void ChangeRecip(Energy *energyDiff, Energy &dUdL_Coul, const std::vector &lambda_Coul, const uint iState, const uint molIndex, const uint box) const; - //restore cosMol and sinMol + // restore cosMol and sinMol virtual void RestoreMol(int molIndex); - //update sinMol and cosMol + // update sinMol and cosMol virtual void exgMolCache(); - //backup the whole cosMolRef & sinMolRef into cosMolBoxRecip & sinMolBoxRecip + // backup the whole cosMolRef & sinMolRef into cosMolBoxRecip & sinMolBoxRecip virtual void backupMolCache(); private: - - double *cosMolRestore; //cos()*charge - double *sinMolRestore; //sin()*charge + double *cosMolRestore; // cos()*charge + double *sinMolRestore; // sin()*charge double **cosMolRef; double **sinMolRef; double **cosMolBoxRecip; @@ -81,5 +79,4 @@ class EwaldCached : public Ewald #endif }; - -#endif /*EWALDCACHED_H*/ +#endif /*EWALD_CACHED_H*/ diff --git a/src/ExtendedSystem.cpp b/src/ExtendedSystem.cpp index 57faf7993..55e60bdff 100644 --- a/src/ExtendedSystem.cpp +++ b/src/ExtendedSystem.cpp @@ -1,161 +1,247 @@ -/******************************************************************************* -GPU OPTIMIZED MONTE CARLO (GOMC) 2.70 -Copyright (C) 2018 GOMC Group -A copy of the GNU General Public License can be found in the COPYRIGHT.txt -along with this program, also can be found at . -********************************************************************************/ -#include -#include "StrLib.h" //for string comparison wrapper +/****************************************************************************** +GPU OPTIMIZED MONTE CARLO (GOMC) Copyright (C) GOMC Group +A copy of the MIT License can be found in License.txt with this program or at +. +******************************************************************************/ #include "ExtendedSystem.h" //Corresponding header to this body -#include "FixedWidthReader.h" //For fixed width reader -#include "ConfigSetup.h" //For restart info -#include "DCDlib.h" // for Error output -#include "Velocity.h" // for velocity data + #include //for exit + #include // for to_string +#include -ExtendedSystem::ExtendedSystem() -{ +#include "ConfigSetup.h" //For restart info +#include "DCDlib.h" // for Error output +#include "FixedWidthReader.h" //For fixed width reader +#include "StrLib.h" //for string comparison wrapper +#include "Velocity.h" // for velocity data + +ExtendedSystem::ExtendedSystem() { firstStep = 0; axis.Init(BOX_TOTAL); - for(int b = 0; b < BOX_TOTAL; b++) { + for (int b = 0; b < BOX_TOTAL; b++) { cellBasis[b] = XYZArray(3); hasCellBasis[b] = false; center[b].Reset(); } } -void ExtendedSystem::Init(PDBSetup &pdb, Velocity &vel, config_setup::Input inputFiles, - MoleculeLookup & molLookup, Molecules & mols) -{ +// Equality operator for unit testing +bool ExtendedSystem::operator==(const ExtendedSystem &other) { + bool result = true; + result &= (firstStep == other.firstStep); + result &= (axis == other.axis); + // These are cleared after use, so unneccessary + // result &= (binaryCoor == other.binaryCoor); + // result &= (binaryVeloc == other.binaryVeloc); + + for (uint b = 0; b < BOX_TOTAL; b++) { + result &= (center[b] == other.center[b]); + result &= (cellBasis[b] == other.cellBasis[b]); + result &= (hasCellBasis[b] == other.hasCellBasis[b]); + for (uint a = 0; a < 3; a++) { + result &= (cosAngle[b][a] == other.cosAngle[b][a]); + result &= (cellAngle[b][a] == other.cellAngle[b][a]); + } + } + for (uint b = 0; b < BOX_TOTAL + 1; b++) { + result &= (boxMoleculeOffset[b] == other.boxMoleculeOffset[b]); + } + return result; +} + +void ExtendedSystem::Init(PDBSetup &pdb, Velocity &vel, + config_setup::Input &inputFiles, + MoleculeLookup &molLookup, Molecules &mols) { + if (!inputFiles.restart.enable) { + return; + } // Read the extended system file and update the cellBasis data - if(inputFiles.restart.restartFromXSCFile) { - for(int b = 0; b < BOX_TOTAL; b++) { - if(inputFiles.files.xscInput.defined[b]) { + if (inputFiles.restart.restartFromXSCFile) { + for (int b = 0; b < BOX_TOTAL; b++) { + if (inputFiles.files.xscInput.defined[b]) { std::string fName = inputFiles.files.xscInput.name[b]; ReadExtendedSystem(fName.c_str(), b); UpdateCellBasis(pdb, b); } } } + + boxMoleculeOffset[0] = 0; + for (int box = 0; box < BOX_TOTAL; ++box) { + boxMoleculeOffset[box + 1] = + boxMoleculeOffset[box] + molLookup.NumInBox(box); + } + // Read the binary coordinate and update the PDB coordinate - if(inputFiles.restart.restartFromBinaryCoorFile) { - int cmIndex = 0; - for(int b = 0; b < BOX_TOTAL; b++) { - if(inputFiles.files.binaryCoorInput.defined[b]) { - std::string fName = inputFiles.files.binaryCoorInput.name[b]; - UpdateCoordinate(pdb, fName.c_str(), b, molLookup, mols, cmIndex); - } - } + if (inputFiles.restart.restartFromBinaryCoorFile) { + binaryCoor.clear(); + binaryCoor.resize(pdb.atoms.beta.size()); + ReadCoordinate(pdb, inputFiles, molLookup, mols); + UpdateCoordinate(pdb, inputFiles, molLookup, mols); + UpdateMinMaxAtoms(pdb, inputFiles, molLookup, mols); + binaryCoor.clear(); } // Read the binary velocity and update the buffer - if(inputFiles.restart.restartFromBinaryVelFile) { - int cmIndex = 0; - for(int b = 0; b < BOX_TOTAL; b++) { - if(inputFiles.files.binaryVelInput.defined[b]) { - std::string fName = inputFiles.files.binaryVelInput.name[b]; - UpdateVelocity(pdb, vel, fName.c_str(), b, molLookup, mols, cmIndex); + if (inputFiles.restart.restartFromBinaryVelFile) { + binaryVeloc.clear(); + binaryVeloc.resize(pdb.atoms.beta.size()); + ReadVelocity(pdb, inputFiles, molLookup, mols); + UpdateVelocity(vel, inputFiles, molLookup, mols); + binaryVeloc.clear(); + } +} + +void ExtendedSystem::UpdateCoordinate(PDBSetup &pdb, + config_setup::Input &inputFiles, + MoleculeLookup &molLookup, + Molecules &mols) { + uint p, d, trajectoryI, dataI, placementStart, placementEnd, dataStart, + dataEnd; + // find the starting index + for (uint box = 0; box < BOX_TOTAL; ++box) { + if (inputFiles.files.binaryCoorInput.defined[box]) { + // find the starting index + for (int mol = boxMoleculeOffset[box]; mol < boxMoleculeOffset[box + 1]; + ++mol) { + dataI = mol; + if (mols.restartFromCheckpoint) { + trajectoryI = molLookup.molLookup[mol]; + mols.GetRestartOrderedRangeStartStop(dataStart, dataEnd, dataI); + } else { + trajectoryI = mol; + mols.GetRangeStartStop(dataStart, dataEnd, dataI); + } + mols.GetRangeStartStop(placementStart, placementEnd, trajectoryI); + // Loop through particles in mol. + for (p = placementStart, d = dataStart; p < placementEnd; ++p, ++d) { + pdb.atoms.x[p] = binaryCoor[d].x; + pdb.atoms.y[p] = binaryCoor[d].y; + pdb.atoms.z[p] = binaryCoor[d].z; + } } } } } -void ExtendedSystem::UpdateCoordinate(PDBSetup &pdb, const char *filename, const int box, MoleculeLookup & molLookup, - Molecules & mols, int & cmIndex) -{ - // We must read restart PDB, which hold correct - // number atom info in each Box - int numAtoms = pdb.atoms.numAtomsInBox[box]; - int moleculeOffset = 0; - XYZ *binaryCoor; - binaryCoor = new XYZ[numAtoms]; - read_binary_file(filename, binaryCoor, numAtoms); - //find the starting index - - for(; cmIndex < (int) molLookup.molLookupCount; cmIndex++) { - if(moleculeOffset >= numAtoms) break; - int currentMolecule = molLookup.molLookup[cmIndex]; - int numberOfAtoms = mols.start[currentMolecule + 1] - mols.start[currentMolecule]; - int atomDestinationStart = mols.start[currentMolecule]; - - for(int atom = 0; atom < numberOfAtoms; atom++) { - pdb.atoms.x[atomDestinationStart + atom] = binaryCoor[moleculeOffset + atom].x; - pdb.atoms.y[atomDestinationStart + atom] = binaryCoor[moleculeOffset + atom].y; - pdb.atoms.z[atomDestinationStart + atom] = binaryCoor[moleculeOffset + atom].z; +void ExtendedSystem::ReadCoordinate(PDBSetup &pdb, + config_setup::Input &inputFiles, + MoleculeLookup &molLookup, + Molecules &mols) { + for (int b = 0; b < BOX_TOTAL; b++) { + if (inputFiles.files.binaryCoorInput.defined[b]) { + std::string fName = inputFiles.files.binaryCoorInput.name[b]; + read_binary_file(fName.c_str(), &binaryCoor[pdb.atoms.boxAtomOffset[b]], + pdb.atoms.numAtomsInBox[b]); } - - moleculeOffset += numberOfAtoms; } - - delete [] binaryCoor; } -void ExtendedSystem::UpdateVelocity(PDBSetup &pdb, Velocity &vel, const char *filename, const int box, - MoleculeLookup & molLookup, Molecules & mols, int & cmIndex) -{ - // We must read restart PDB, which hold correct - // number atom info in each Box - int numAtoms = pdb.atoms.numAtomsInBox[box]; - int moleculeOffset = 0; - XYZ *binaryVel; - binaryVel = new XYZ[numAtoms]; - read_binary_file(filename, binaryVel, numAtoms); - //find the starting index - - for(; cmIndex < (int) molLookup.molLookupCount; cmIndex++) { - if(moleculeOffset >= numAtoms) break; - int currentMolecule = molLookup.molLookup[cmIndex]; - int numberOfAtoms = mols.start[currentMolecule + 1] - mols.start[currentMolecule]; - int atomDestinationStart = mols.start[currentMolecule]; - - for(int atom = 0; atom < numberOfAtoms; atom++) { - vel.x[atomDestinationStart + atom] = binaryVel[moleculeOffset + atom].x; - vel.y[atomDestinationStart + atom] = binaryVel[moleculeOffset + atom].y; - vel.z[atomDestinationStart + atom] = binaryVel[moleculeOffset + atom].z; - } +void ExtendedSystem::UpdateMinMaxAtoms(PDBSetup &pdb, + config_setup::Input &inputFiles, + MoleculeLookup &molLookup, + Molecules &mols) { + XYZArray binaryCoorSOA(binaryCoor); + for (uint b = 0; b < BOX_TOTAL; b++) { + if (inputFiles.files.binaryCoorInput.defined[b]) { + // To prevent segfault + if (pdb.atoms.numAtomsInBox[b] == 0) + return; + int stRange, endRange; + stRange = pdb.atoms.boxAtomOffset[b]; + endRange = pdb.atoms.boxAtomOffset[b + 1]; - moleculeOffset += numberOfAtoms; + pdb.atoms.min[b].x = *std::min_element(binaryCoorSOA.x + stRange, + binaryCoorSOA.x + endRange); + pdb.atoms.min[b].y = *std::min_element(binaryCoorSOA.y + stRange, + binaryCoorSOA.y + endRange); + pdb.atoms.min[b].z = *std::min_element(binaryCoorSOA.z + stRange, + binaryCoorSOA.z + endRange); + pdb.atoms.max[b].x = *std::max_element(binaryCoorSOA.x + stRange, + binaryCoorSOA.x + endRange); + pdb.atoms.max[b].y = *std::max_element(binaryCoorSOA.y + stRange, + binaryCoorSOA.y + endRange); + pdb.atoms.max[b].z = *std::max_element(binaryCoorSOA.z + stRange, + binaryCoorSOA.z + endRange); + } } +} - delete [] binaryVel; +void ExtendedSystem::ReadVelocity(PDBSetup &pdb, + config_setup::Input &inputFiles, + MoleculeLookup &molLookup, Molecules &mols) { + for (int b = 0; b < BOX_TOTAL; b++) { + if (inputFiles.files.binaryVelInput.defined[b]) { + std::string fName = inputFiles.files.binaryVelInput.name[b]; + read_binary_file(fName.c_str(), &binaryVeloc[pdb.atoms.boxAtomOffset[b]], + pdb.atoms.numAtomsInBox[b]); + } + } } -void ExtendedSystem::UpdateCellBasis(PDBSetup &pdb, const int box) -{ - if (hasCellBasis[box]) { - pdb.cryst.hasCellBasis[box] = true; - // Important to set to false, so BoxDim reads the cellBasis vector - // and not cell length and angle - pdb.cryst.hasVolume[box] = false; - cellBasis[box].CopyRange(pdb.cryst.cellBasis[box], 0, 0, 3); - pdb.cryst.axis.Set(box, axis.Get(box)); - //pdb.remarks.step[box] = firstStep; - for(int i = 0; i < 3; i++) { - pdb.cryst.cellAngle[box][i] = cellAngle[box][i]; +void ExtendedSystem::UpdateVelocity(Velocity &vel, + config_setup::Input &inputFiles, + MoleculeLookup &molLookup, + Molecules &mols) { + uint p, d, trajectoryI, dataI, placementStart, placementEnd, dataStart, + dataEnd; + for (uint box = 0; box < BOX_TOTAL; ++box) { + if (inputFiles.files.binaryVelInput.defined[box]) { + // find the starting index + for (int mol = boxMoleculeOffset[box]; mol < boxMoleculeOffset[box + 1]; + ++mol) { + dataI = mol; + if (mols.restartFromCheckpoint) { + trajectoryI = molLookup.molLookup[mol]; + mols.GetRestartOrderedRangeStartStop(dataStart, dataEnd, dataI); + } else { + trajectoryI = mol; + mols.GetRangeStartStop(dataStart, dataEnd, dataI); + } + mols.GetRangeStartStop(placementStart, placementEnd, trajectoryI); + // Loop through particles in mol. + for (p = placementStart, d = dataStart; p < placementEnd; ++p, ++d) { + vel.x[p] = binaryVeloc[d].x; + vel.y[p] = binaryVeloc[d].y; + vel.z[p] = binaryVeloc[d].z; + } + } } } } -void ExtendedSystem::ReadExtendedSystem(const char *filename, const int box) -{ +void ExtendedSystem::UpdateCellBasis(PDBSetup &pdb, const int box) { + pdb.cryst.hasCellBasis[box] = true; + // Important to set to false, so BoxDim reads the cellBasis vector + // and not cell length and angle + pdb.cryst.hasVolume[box] = false; + cellBasis[box].CopyRange(pdb.cryst.cellBasis[box], 0, 0, 3); + pdb.cryst.axis.Set(box, axis.Get(box)); + // pdb.remarks.step[box] = firstStep; + for (int i = 0; i < 3; i++) { + pdb.cryst.cellAngle[box][i] = cellAngle[box][i]; + } +} + +void ExtendedSystem::ReadExtendedSystem(const char *filename, const int box) { char msg[257]; sprintf(msg, "Info: Reading extended system file %s \n", filename); std::cout << msg << std::endl; - + std::ifstream xscFile(filename); - if ( ! xscFile ){ + if (!xscFile) { sprintf(msg, "Unable to open extended system file %s!\n", filename); NAMD_die(msg); } char labels[1024]; do { - if ( ! xscFile ){ + if (!xscFile) { sprintf(msg, "Reading extended system file %s! \n", filename); NAMD_die(msg); } - xscFile.getline(labels,1023); - } while ( strncmp(labels,"#$LABELS ",9) ); + xscFile.getline(labels, 1023); + } while (strncmp(labels, "#$LABELS ", 9)); int a_x, a_y, a_z, b_x, b_y, b_z, c_x, c_y, c_z; a_x = a_y = a_z = b_x = b_y = b_z = c_x = c_y = c_z = -1; @@ -164,26 +250,39 @@ void ExtendedSystem::ReadExtendedSystem(const char *filename, const int box) int pos = 0; char *l_i = labels + 8; - while ( *l_i ) { - if ( *l_i == ' ' ) { - ++l_i; - continue; + while (*l_i) { + if (*l_i == ' ') { + ++l_i; + continue; } char *l_i2; - for ( l_i2 = l_i; *l_i2 && *l_i2 != ' '; ++l_i2 ); - if ( (l_i2 - l_i) == 3 && (l_i[1] == '_') ) { - if (l_i[0] == 'a' && l_i[2] == 'x') a_x = pos; - if (l_i[0] == 'a' && l_i[2] == 'y') a_y = pos; - if (l_i[0] == 'a' && l_i[2] == 'z') a_z = pos; - if (l_i[0] == 'b' && l_i[2] == 'x') b_x = pos; - if (l_i[0] == 'b' && l_i[2] == 'y') b_y = pos; - if (l_i[0] == 'b' && l_i[2] == 'z') b_z = pos; - if (l_i[0] == 'c' && l_i[2] == 'x') c_x = pos; - if (l_i[0] == 'c' && l_i[2] == 'y') c_y = pos; - if (l_i[0] == 'c' && l_i[2] == 'z') c_z = pos; - if (l_i[0] == 'o' && l_i[2] == 'x') o_x = pos; - if (l_i[0] == 'o' && l_i[2] == 'y') o_y = pos; - if (l_i[0] == 'o' && l_i[2] == 'z') o_z = pos; + for (l_i2 = l_i; *l_i2 && *l_i2 != ' '; ++l_i2) + ; + if ((l_i2 - l_i) == 3 && (l_i[1] == '_')) { + if (l_i[0] == 'a' && l_i[2] == 'x') + a_x = pos; + if (l_i[0] == 'a' && l_i[2] == 'y') + a_y = pos; + if (l_i[0] == 'a' && l_i[2] == 'z') + a_z = pos; + if (l_i[0] == 'b' && l_i[2] == 'x') + b_x = pos; + if (l_i[0] == 'b' && l_i[2] == 'y') + b_y = pos; + if (l_i[0] == 'b' && l_i[2] == 'z') + b_z = pos; + if (l_i[0] == 'c' && l_i[2] == 'x') + c_x = pos; + if (l_i[0] == 'c' && l_i[2] == 'y') + c_y = pos; + if (l_i[0] == 'c' && l_i[2] == 'z') + c_z = pos; + if (l_i[0] == 'o' && l_i[2] == 'x') + o_x = pos; + if (l_i[0] == 'o' && l_i[2] == 'y') + o_y = pos; + if (l_i[0] == 'o' && l_i[2] == 'z') + o_z = pos; } ++pos; l_i = l_i2; @@ -193,30 +292,42 @@ void ExtendedSystem::ReadExtendedSystem(const char *filename, const int box) XYZ cell[3], origin; - for ( pos = 0; pos < numpos; ++pos ) { + for (pos = 0; pos < numpos; ++pos) { double tmp; xscFile >> tmp; - if ( ! xscFile ){ - sprintf(msg, "Reading BOX %d extended system file %s! \n", - box+1, filename); + if (!xscFile) { + sprintf(msg, "Reading BOX %d extended system file %s! \n", box + 1, + filename); NAMD_die(msg); } - if ( pos == 0 ) firstStep = ulong(tmp); - if ( pos == a_x ) cell[0].x = tmp; - if ( pos == a_y ) cell[0].y = tmp; - if ( pos == a_z ) cell[0].z = tmp; - if ( pos == b_x ) cell[1].x = tmp; - if ( pos == b_y ) cell[1].y = tmp; - if ( pos == b_z ) cell[1].z = tmp; - if ( pos == c_x ) cell[2].x = tmp; - if ( pos == c_y ) cell[2].y = tmp; - if ( pos == c_z ) cell[2].z = tmp; - if ( pos == o_x ) origin.x = tmp; - if ( pos == o_y ) origin.y = tmp; - if ( pos == o_z ) origin.z = tmp; + if (pos == 0) + firstStep = ulong(tmp); + if (pos == a_x) + cell[0].x = tmp; + if (pos == a_y) + cell[0].y = tmp; + if (pos == a_z) + cell[0].z = tmp; + if (pos == b_x) + cell[1].x = tmp; + if (pos == b_y) + cell[1].y = tmp; + if (pos == b_z) + cell[1].z = tmp; + if (pos == c_x) + cell[2].x = tmp; + if (pos == c_y) + cell[2].y = tmp; + if (pos == c_z) + cell[2].z = tmp; + if (pos == o_x) + origin.x = tmp; + if (pos == o_y) + origin.y = tmp; + if (pos == o_z) + origin.z = tmp; } - sprintf(msg, "Info: Finished reading extended system file %s \n", filename); std::cout << msg << std::endl; // Store the cellBasis Vector, and calculate the cell angles @@ -225,26 +336,23 @@ void ExtendedSystem::ReadExtendedSystem(const char *filename, const int box) cellBasis[box].Set(0, cell[0]); cellBasis[box].Set(1, cell[1]); cellBasis[box].Set(2, cell[2]); - axis.Set(box, cell[0].Length(), cell[1].Length(), - cell[2].Length()); - //Find Cosine Angle of alpha, beta and gamma + axis.Set(box, cell[0].Length(), cell[1].Length(), cell[2].Length()); + // Find Cosine Angle of alpha, beta and gamma cosAngle[box][0] = geom::Dot(cellBasis[box].Get(1), cellBasis[box].Get(2)) / - (axis.Get(box).y * axis.Get(box).z); + (axis.Get(box).y * axis.Get(box).z); cosAngle[box][1] = geom::Dot(cellBasis[box].Get(0), cellBasis[box].Get(2)) / - (axis.Get(box).x * axis.Get(box).z); + (axis.Get(box).x * axis.Get(box).z); cosAngle[box][2] = geom::Dot(cellBasis[box].Get(0), cellBasis[box].Get(1)) / - (axis.Get(box).x * axis.Get(box).y); - + (axis.Get(box).x * axis.Get(box).y); + // Avoid numerical error - for(int i = 0; i < 3; i++) { - if(cosAngle[box][i] > 1.0) { + for (int i = 0; i < 3; i++) { + if (cosAngle[box][i] > 1.0) { cosAngle[box][i] = 1.0; } - if(cosAngle[box][i] < -1.0) { + if (cosAngle[box][i] < -1.0) { cosAngle[box][i] = -1.0; } - cellAngle[box][i] = float(acos(cosAngle[box][i]) * 180.0f * (float) M_1_PI); + cellAngle[box][i] = float(acos(cosAngle[box][i]) * 180.0f * (float)M_1_PI); } } - - diff --git a/src/ExtendedSystem.h b/src/ExtendedSystem.h index cf2a65719..1547e551c 100644 --- a/src/ExtendedSystem.h +++ b/src/ExtendedSystem.h @@ -1,68 +1,84 @@ -/******************************************************************************* -GPU OPTIMIZED MONTE CARLO (GOMC) 2.70 -Copyright (C) 2018 GOMC Group -A copy of the GNU General Public License can be found in the COPYRIGHT.txt -along with this program, also can be found at . -********************************************************************************/ -#ifndef EXTENDED_SYSTEM -#define EXTENDED_SYSTEM +/****************************************************************************** +GPU OPTIMIZED MONTE CARLO (GOMC) Copyright (C) GOMC Group +A copy of the MIT License can be found in License.txt with this program or at +. +******************************************************************************/ +#ifndef EXTENDED_SYSTEM_H +#define EXTENDED_SYSTEM_H -#include "InputAbstracts.h" //For FWReadableBase -#include "BasicTypes.h" //For uint +#include + +#include "BasicTypes.h" //For uint #include "EnsemblePreprocessor.h" //For BOX_TOTAL, etc. -#include "XYZArray.h" //For box dimensions. -#include "PDBSetup.h" -#include "Molecules.h" +#include "GeomLib.h" // for PI and Dot product +#include "InputAbstracts.h" //For FWReadableBase #include "MoleculeLookup.h" +#include "Molecules.h" +#include "PDBSetup.h" #include "Velocity.h" -#include "GeomLib.h" // for PI and Dot product -#include +#include "XYZArray.h" //For box dimensions. +#include "XYZArray.h" -namespace config_setup -{ - struct RestartSettings; - struct InFiles; - struct Input; -} +namespace config_setup { +struct RestartSettings; +struct InFiles; +struct Input; +} // namespace config_setup -namespace pdb_setup -{ - struct Cryst1; +namespace pdb_setup { +struct Cryst1; } - -class ExtendedSystem { - public: +class ExtendedSystem { +public: ExtendedSystem(); - ~ExtendedSystem() {}; - void Init(PDBSetup &pdb, Velocity &vel, config_setup::Input inputFiles, - MoleculeLookup & molLookup, Molecules & mols); - private: - // Reads the xsc file and store/calculate cellBasis data - void ReadExtendedSystem(const char *filename, const int box); - // Updates the cellBasis data in pdb data structure - void UpdateCellBasis(PDBSetup &pdb, const int box); - // Reads the binary coordinates and updates the X Y Z coordinates in pdb data structure - void UpdateCoordinate(PDBSetup &pdb, const char *filename, const int box, - MoleculeLookup & molLookup, Molecules & mols, int & cmIndex); - // Reads the binary velocities and updates the X Y Z velocity data structure - void UpdateVelocity(PDBSetup &pdb, Velocity &vel, const char *filename, const int box, - MoleculeLookup & molLookup, Molecules & mols, int & cmIndex); - // the time steps in xsc file - ulong firstStep; - // Center of cell, but GOMC always uses 0 center - XYZ center[BOX_TOTAL]; - // Cell basis vector - XYZArray cellBasis[BOX_TOTAL]; - // Cell length - XYZArray axis; - // Cos values of alpha, beta, gamma - double cosAngle[BOX_TOTAL][3]; - // Cell angle (alpha, beta, gamma) - double cellAngle[BOX_TOTAL][3]; - // Check to see if xsc is defined - bool hasCellBasis[BOX_TOTAL]; -}; + ~ExtendedSystem(){}; + // Equality operator for unit testing + bool operator==(const ExtendedSystem &other); + void Init(PDBSetup &pdb, Velocity &vel, config_setup::Input &inputFiles, + MoleculeLookup &molLookup, Molecules &mols); +private: + // Reads the xsc file and store/calculate cellBasis data + void ReadExtendedSystem(const char *filename, const int box); + // Updates the cellBasis data in pdb data structure + void UpdateCellBasis(PDBSetup &pdb, const int box); + // Reads the binary coordinates and updates the X Y Z coordinates in pdb data + // structure + void UpdateCoordinate(PDBSetup &pdb, config_setup::Input &inputFiles, + MoleculeLookup &molLookup, Molecules &mols); + void ReadCoordinate(PDBSetup &pdb, config_setup::Input &inputFiles, + MoleculeLookup &molLookup, Molecules &mols); + void UpdateMinMaxAtoms(PDBSetup &pdb, config_setup::Input &inputFiles, + MoleculeLookup &molLookup, Molecules &mols); + // Reads the binary velocities and updates the X Y Z velocity data structure + void UpdateVelocity(Velocity &vel, config_setup::Input &inputFiles, + MoleculeLookup &molLookup, Molecules &mols); + void ReadVelocity(PDBSetup &pdb, config_setup::Input &inputFiles, + MoleculeLookup &molLookup, Molecules &mols); + // the time steps in xsc file + ulong firstStep; + // Center of cell, but GOMC always uses 0 center + XYZ center[BOX_TOTAL]; + // Cell basis vector + XYZArray cellBasis[BOX_TOTAL]; + // Cell length + XYZArray axis; + // Cos values of alpha, beta, gamma + double cosAngle[BOX_TOTAL][3]; + // Cell angle (alpha, beta, gamma) + double cellAngle[BOX_TOTAL][3]; + // Check to see if xsc is defined + bool hasCellBasis[BOX_TOTAL]; + + // Offset array of molecule lookup array + int boxMoleculeOffset[BOX_TOTAL + 1]; + + // Stores the binary coordinates of both boxes + std::vector binaryCoor; + + // Stores the binary velocities of both boxes + std::vector binaryVeloc; +}; -#endif /*EXTENDED_SYSTEM*/ +#endif /*EXTENDED_SYSTEM_H*/ diff --git a/src/ExtendedSystemOutput.cpp b/src/ExtendedSystemOutput.cpp index 263aabb3f..77c2f9b0c 100644 --- a/src/ExtendedSystemOutput.cpp +++ b/src/ExtendedSystemOutput.cpp @@ -1,29 +1,29 @@ -/******************************************************************************* -GPU OPTIMIZED MONTE CARLO (GOMC) 2.70 -Copyright (C) 2018 GOMC Group -A copy of the GNU General Public License can be found in the COPYRIGHT.txt -along with this program, also can be found at . -********************************************************************************/ -#include "ExtendedSystemOutput.h" //For spec; -#include "EnsemblePreprocessor.h" //For BOX_TOTAL, ensemble -#include "System.h" //for init -#include "StaticVals.h" //for init -#include "MoleculeLookup.h" //for lookup array (to get kind cnts, etc.) -#include "MoleculeKind.h" //For kind names -#include "MoveSettings.h" //For move settings/state -#include "PDBConst.h" //For field locations/lengths -#include "StrStrmLib.h" //For conversion from uint to string -#include //for cout; - -ExtendedSystemOutput::ExtendedSystemOutput(System& sys, StaticVals const& statV) : - moveSetRef(sys.moveSettings), molLookupRef(sys.molLookupRef), - boxDimRef(sys.boxDimRef), molRef(statV.mol), velCurrRef(sys.vel), - coordCurrRef(sys.coordinates), comCurrRef(sys.com) -{ +/****************************************************************************** +GPU OPTIMIZED MONTE CARLO (GOMC) Copyright (C) GOMC Group +A copy of the MIT License can be found in License.txt with this program or at +. +******************************************************************************/ +#include "ExtendedSystemOutput.h" //For spec; + +#include //for cout; + +#include "EnsemblePreprocessor.h" //For BOX_TOTAL, ensemble +#include "MoleculeKind.h" //For kind names +#include "MoleculeLookup.h" //for lookup array (to get kind cnts, etc.) +#include "MoveSettings.h" //For move settings/state +#include "PDBConst.h" //For field locations/lengths +#include "StaticVals.h" //for init +#include "StrStrmLib.h" //For conversion from uint to string +#include "System.h" //for init + +ExtendedSystemOutput::ExtendedSystemOutput(System &sys, StaticVals const &statV) + : moveSetRef(sys.moveSettings), molLookupRef(sys.molLookupRef), + boxDimRef(sys.boxDimRef), molRef(statV.mol), velCurrRef(sys.vel), + coordCurrRef(sys.coordinates), comCurrRef(sys.com) { x = NULL; y = NULL; z = NULL; - for(uint b = 0; b < BOX_TOTAL; ++b){ + for (uint b = 0; b < BOX_TOTAL; ++b) { stateFileFileid[b] = 0; restartCoor[b] = NULL; restartVel[b] = NULL; @@ -35,9 +35,8 @@ ExtendedSystemOutput::ExtendedSystemOutput(System& sys, StaticVals const& statV) } } -void ExtendedSystemOutput::Init(pdb_setup::Atoms const& atoms, - config_setup::Output const& output) -{ +void ExtendedSystemOutput::Init(pdb_setup::Atoms const &atoms, + config_setup::Output const &output) { enableOut = output.state_dcd.settings.enable; enableRestOut = output.restart.settings.enable; stepsPerOut = output.state_dcd.settings.frequency; @@ -48,21 +47,21 @@ void ExtendedSystemOutput::Init(pdb_setup::Atoms const& atoms, } bool printNotify; #ifndef NDEBUG - printNotify = true; + printNotify = true; #else - printNotify = false; + printNotify = false; #endif // Output dcd coordinates and xst file if (enableOut) { int numAtoms = coordCurrRef.Count(); - x = new float [3 * numAtoms]; + x = new float[3 * numAtoms]; y = x + numAtoms; z = x + 2 * numAtoms; for (uint b = 0; b < BOX_TOTAL; ++b) { std::string fileName = output.state_dcd.files.dcd.name[b]; int baselen = strlen(fileName.c_str()); - outDCDStateFile[b] = new char[baselen+1]; + outDCDStateFile[b] = new char[baselen + 1]; strcpy(outDCDStateFile[b], fileName.c_str()); // Write out the header with lattice parameter WriteDCDHeader(numAtoms, b); @@ -70,12 +69,12 @@ void ExtendedSystemOutput::Init(pdb_setup::Atoms const& atoms, fileName = output.statistics.settings.uniqueStr.val; fileName += "_BOX_" + std::to_string(b) + ".xst"; baselen = strlen(fileName.c_str()); - outXSTFile[b] = new char[baselen+1]; + outXSTFile[b] = new char[baselen + 1]; strcpy(outXSTFile[b], fileName.c_str()); xstFile[b].Init(fileName, " output XST", true, printNotify); xstFile[b].open(); Write_Extension_System_Header(xstFile[b]); - } + } DoOutput(0); } @@ -86,15 +85,15 @@ void ExtendedSystemOutput::Init(pdb_setup::Atoms const& atoms, std::string fileName = output.restart_dcd.files.dcd.name[b]; restartCoor[b] = new XYZ[NumAtomInBox(b)]; int baselen = strlen(fileName.c_str()); - outDCDRestartFile[b] = new char[baselen+1]; + outDCDRestartFile[b] = new char[baselen + 1]; strcpy(outDCDRestartFile[b], fileName.c_str()); - //prepare vel file - if(outputVelocity) { + // prepare vel file + if (outputVelocity) { std::string fileName = output.restart_vel.files.dcd.name[b]; restartVel[b] = new XYZ[NumAtomInBox(b)]; baselen = strlen(fileName.c_str()); - outVelRestartFile[b] = new char[baselen+1]; + outVelRestartFile[b] = new char[baselen + 1]; strcpy(outVelRestartFile[b], fileName.c_str()); } @@ -102,17 +101,14 @@ void ExtendedSystemOutput::Init(pdb_setup::Atoms const& atoms, fileName = output.statistics.settings.uniqueStr.val; fileName += "_BOX_" + std::to_string(b) + "_restart.xsc"; baselen = strlen(fileName.c_str()); - outXSCFile[b] = new char[baselen+1]; + outXSCFile[b] = new char[baselen + 1]; strcpy(outXSCFile[b], fileName.c_str()); xscFile[b].Init(fileName, " output XSC", true, printNotify); } } - } - -void ExtendedSystemOutput::Write_Extension_System_Header(Writer &outFile) -{ +void ExtendedSystemOutput::Write_Extension_System_Header(Writer &outFile) { outFile.file << "#$LABELS step"; outFile.file << " a_x a_y a_z"; outFile.file << " b_x b_y b_z"; @@ -121,10 +117,9 @@ void ExtendedSystemOutput::Write_Extension_System_Header(Writer &outFile) outFile.file << std::endl; } - void ExtendedSystemOutput::Write_Extension_System_Data(Writer &outFile, - const ulong step, const int box) -{ + const ulong step, + const int box) { outFile.file.precision(12); if (step == 0) { outFile.file << 0; @@ -136,7 +131,7 @@ void ExtendedSystemOutput::Write_Extension_System_Data(Writer &outFile, XYZ a = boxDimRef.cellBasis[box].Get(0) * boxDimRef.GetAxis(box).x; XYZ b = boxDimRef.cellBasis[box].Get(1) * boxDimRef.GetAxis(box).y; XYZ c = boxDimRef.cellBasis[box].Get(2) * boxDimRef.GetAxis(box).z; - XYZ center(0.5*a.Length(), 0.5*b.Length(), 0.5*c.Length()); + XYZ center(0.5 * a.Length(), 0.5 * b.Length(), 0.5 * c.Length()); outFile.file << " " << a.x; outFile.file << " " << a.y; @@ -147,26 +142,25 @@ void ExtendedSystemOutput::Write_Extension_System_Data(Writer &outFile, outFile.file << " " << c.x; outFile.file << " " << c.y; outFile.file << " " << c.z; - // Our origin is fix at (0, 0 ,0 ), but we set it to half box length + // Our origin is fix at (0, 0 ,0 ), but we set it to half box length // to be compatible with NAMD - outFile.file << " " << center.x << " " << center.y << " " << center.z; + outFile.file << " " << center.x << " " << center.y << " " << center.z; outFile.file << std::endl; } -void ExtendedSystemOutput::WriteDCDHeader(const int numAtoms, const int box) -{ +void ExtendedSystemOutput::WriteDCDHeader(const int numAtoms, const int box) { printf("Opening DCD coordinate file: %s \n", outDCDStateFile[box]); stateFileFileid[box] = open_dcd_write(outDCDStateFile[box]); if (stateFileFileid[box] == DCD_FILEEXISTS) { char err_msg[257]; sprintf(err_msg, "DCD Coordinate file %s already exists!", - outDCDStateFile[box]); + outDCDStateFile[box]); NAMD_warn(err_msg); } else if (stateFileFileid[box] < 0) { char err_msg[257]; sprintf(err_msg, "Couldn't open DCD coordinate file %s", - outDCDStateFile[box]); + outDCDStateFile[box]); NAMD_err(err_msg); } int NSAVC, NFILE, NPRIV, NSTEP; @@ -174,47 +168,48 @@ void ExtendedSystemOutput::WriteDCDHeader(const int numAtoms, const int box) NPRIV = 0; NSTEP = NPRIV - NSAVC; NFILE = 0; - int ret_code = write_dcdheader(stateFileFileid[box], - outDCDStateFile[box], numAtoms, NFILE, NPRIV, NSAVC, NSTEP, - 1.0/48.88841, 1); + int ret_code = + write_dcdheader(stateFileFileid[box], outDCDStateFile[box], numAtoms, + NFILE, NPRIV, NSAVC, NSTEP, 1.0 / 48.88841, 1); if (ret_code < 0) { char err_msg[257]; sprintf(err_msg, "Writing of DCD header file %s failed!", - outDCDStateFile[box]); + outDCDStateFile[box]); NAMD_err(err_msg); } } -void ExtendedSystemOutput::DoOutput(const ulong step) -{ +void ExtendedSystemOutput::DoOutput(const ulong step) { // Output dcd coordinates and xst file GOMC_EVENT_START(1, GomcProfileEvent::DCD_OUTPUT); int numAtoms = coordCurrRef.Count(); // Determine which molecule is in which box. Assume we are in NVT // or NPT, otherwise, SetMolBoxVec would adjust the value. std::vector molInBox(molRef.count, 0); - if (BOX_TOTAL > 1) SetMolBoxVec(molInBox); + if (BOX_TOTAL > 1) + SetMolBoxVec(molInBox); for (uint b = 0; b < BOX_TOTAL; ++b) { // Copy the coordinates for output SetCoordinates(molInBox, b); // Write out the values for this step printf("Writing DCD coordinate to file %s at step %lu \n", - outDCDStateFile[b], step+1); + outDCDStateFile[b], step + 1); fflush(stdout); double unitcell[6]; Copy_lattice_to_unitcell(unitcell, b); - int ret_code = write_dcdstep(stateFileFileid[b], numAtoms, x, y, z, unitcell); - + int ret_code = + write_dcdstep(stateFileFileid[b], numAtoms, x, y, z, unitcell); + if (ret_code < 0) { char err_msg[257]; sprintf(err_msg, "Writing of DCD coordinate %s failed at step %lu!", - outDCDStateFile[b], step+1); + outDCDStateFile[b], step + 1); NAMD_err(err_msg); } printf("Finished writing DCD coordinate to file %s at step %lu \n", - outDCDStateFile[b], step+1); + outDCDStateFile[b], step + 1); // write the cellbasis data to xst file Write_Extension_System_Data(xstFile[b], step, b); @@ -222,9 +217,7 @@ void ExtendedSystemOutput::DoOutput(const ulong step) } } - -void ExtendedSystemOutput::DoOutputRestart(const ulong step) -{ +void ExtendedSystemOutput::DoOutputRestart(const ulong step) { // Output restart binary coordinates and xsc file GOMC_EVENT_START(1, GomcProfileEvent::DCD_RESTART_OUTPUT); for (uint b = 0; b < BOX_TOTAL; ++b) { @@ -232,22 +225,24 @@ void ExtendedSystemOutput::DoOutputRestart(const ulong step) // Copy the coordinate data for each box into AOS SetMolInBox(b); printf("Writing binary restart coordinate to file %s at step %lu \n", - outDCDRestartFile[b], step+1); + outDCDRestartFile[b], step + 1); // Generate a binary restart file Write_binary_file(outDCDRestartFile[b], numAtomInBox, restartCoor[b]); - printf("Finished writing binary restart coordinate to file %s at step %lu \n", - outDCDRestartFile[b], step+1); + printf( + "Finished writing binary restart coordinate to file %s at step %lu \n", + outDCDRestartFile[b], step + 1); // output restart velocities - if(outputVelocity) { + if (outputVelocity) { // Update the velocity in box velCurrRef.UpdateVelocityInBox(b); printf("Writing binary restart velocity to file %s at step %lu \n", - outVelRestartFile[b], step+1); + outVelRestartFile[b], step + 1); // Generate a binary restart velocity file Write_binary_file(outVelRestartFile[b], numAtomInBox, restartVel[b]); - printf("Finished writing binary restart velocity to file %s at step %lu \n", - outVelRestartFile[b], step+1); + printf( + "Finished writing binary restart velocity to file %s at step %lu \n", + outVelRestartFile[b], step + 1); } // write XSC file NAMD_backup_file(outXSCFile[b], ".BAK"); @@ -260,8 +255,7 @@ void ExtendedSystemOutput::DoOutputRestart(const ulong step) GOMC_EVENT_STOP(1, GomcProfileEvent::DCD_RESTART_OUTPUT); } -int ExtendedSystemOutput::NumAtomInBox(const int box) -{ +int ExtendedSystemOutput::NumAtomInBox(const int box) { int numAtoms = 0; int totKind = molLookupRef.GetNumKind(); for (int k = 0; k < totKind; ++k) { @@ -271,35 +265,34 @@ int ExtendedSystemOutput::NumAtomInBox(const int box) return numAtoms; } -void ExtendedSystemOutput::SetMolInBox(const int box) -{ - #if ENSEMBLE == GCMC || ENSEMBLE == GEMC - if(restartCoor[box]) { - delete [] restartCoor[box]; +void ExtendedSystemOutput::SetMolInBox(const int box) { +#if ENSEMBLE == GCMC || ENSEMBLE == GEMC + if (restartCoor[box]) { + delete[] restartCoor[box]; restartCoor[box] = new XYZ[NumAtomInBox(box)]; - } - if(restartVel[box]) { - delete [] restartVel[box]; + } + if (restartVel[box]) { + delete[] restartVel[box]; restartVel[box] = new XYZ[NumAtomInBox(box)]; } - #endif +#endif uint i = 0, pStart = 0, pEnd = 0; XYZ ref, coor; MoleculeLookup::box_iterator m = molLookupRef.BoxBegin(box), - end = molLookupRef.BoxEnd(box); + end = molLookupRef.BoxEnd(box); while (m != end) { molRef.GetRangeStartStop(pStart, pEnd, *m); ref = comCurrRef.Get(*m); for (uint p = pStart; p < pEnd; ++p) { coor = coordCurrRef.Get(p); boxDimRef.UnwrapPBC(coor, box, ref); - + restartCoor[box][i].x = coor.x; restartCoor[box][i].y = coor.y; restartCoor[box][i].z = coor.z; - if(outputVelocity) { + if (outputVelocity) { restartVel[box][i] = velCurrRef.Get(p); } @@ -309,10 +302,9 @@ void ExtendedSystemOutput::SetMolInBox(const int box) } } -void ExtendedSystemOutput::Write_binary_file(char *fname, int n, XYZ *vec) -{ +void ExtendedSystemOutput::Write_binary_file(char *fname, int n, XYZ *vec) { char errmsg[256]; - int fd; // File descriptor + int fd; // File descriptor int32 n32 = n; NAMD_backup_file(fname, ".BAK"); fd = NAMD_open(fname); @@ -320,69 +312,56 @@ void ExtendedSystemOutput::Write_binary_file(char *fname, int n, XYZ *vec) sprintf(errmsg, "Error on write to binary restart coordinate file %s", fname); // Write out the number of atoms and the vectors - NAMD_write(fd, (char *) &n32, sizeof(int32), errmsg); - NAMD_write(fd, (char *) vec, sizeof(XYZ)*n, errmsg); + NAMD_write(fd, (char *)&n32, sizeof(int32), errmsg); + NAMD_write(fd, (char *)vec, sizeof(XYZ) * n, errmsg); NAMD_close(fd, fname); - } -void ExtendedSystemOutput::SetCoordinates(std::vector &molInBox, const int box) -{ - uint p, d, placementStart, placementEnd, dataStart, dataEnd, trajectoryI, dataI; +void ExtendedSystemOutput::SetCoordinates(std::vector &molInBox, + const int box) { + uint d, dataStart, dataEnd, dataI; int numMolecules = molRef.count; XYZ ref, coor; for (uint b = 0; b < BOX_TOTAL; ++b) { #if ENSEMBLE == NVT || ENSEMBLE == NPT - //Loop through all molecules + // Loop through all molecules MoleculeLookup::box_iterator m = molLookupRef.BoxBegin(b), end = molLookupRef.BoxEnd(b); - while (m != end) { - if(molLookupRef.restartFromCheckpoint){ - trajectoryI = molLookupRef.originalMoleculeIndices[*m]; - } else { - trajectoryI = *m; - } - dataI = *m; - molRef.GetOriginalRangeStartStop(placementStart, placementEnd, trajectoryI); - molRef.GetRangeStartStop(dataStart, dataEnd, dataI); + while (m != end) { + dataI = *m; + molRef.GetRangeStartStop(dataStart, dataEnd, dataI); ref = comCurrRef.Get(dataI); - for (p = placementStart, d = dataStart; p < placementEnd; ++p, ++d) { + for (d = dataStart; d < dataEnd; ++d) { coor = coordCurrRef.Get(d); boxDimRef.UnwrapPBC(coor, box, ref); - x[p] = coor.x; - y[p] = coor.y; - z[p] = coor.z; + x[d] = coor.x; + y[d] = coor.y; + z[d] = coor.z; } ++m; } } #else - bool inThisBox; - //Loop through all molecules + bool inThisBox; + // Loop through all molecules MoleculeLookup::box_iterator m = molLookupRef.BoxBegin(b), - end = molLookupRef.BoxEnd(b); - while (m != end) { - if(molLookupRef.restartFromCheckpoint){ - trajectoryI = molLookupRef.originalMoleculeIndices[*m]; - } else { - trajectoryI = *m; - } - dataI = *m; - molRef.GetOriginalRangeStartStop(placementStart, placementEnd, trajectoryI); - molRef.GetRangeStartStop(dataStart, dataEnd, dataI); + end = molLookupRef.BoxEnd(b); + while (m != end) { + dataI = *m; + molRef.GetRangeStartStop(dataStart, dataEnd, dataI); ref = comCurrRef.Get(dataI); inThisBox = (molInBox[dataI] == box); - for (p = placementStart, d = dataStart; p < placementEnd; ++p, ++d) { + for (d = dataStart; d < dataEnd; ++d) { if (inThisBox) { coor = coordCurrRef.Get(d); boxDimRef.UnwrapPBC(coor, box, ref); } else { coor.Reset(); } - x[p] = coor.x; - y[p] = coor.y; - z[p] = coor.z; + x[d] = coor.x; + y[d] = coor.y; + z[d] = coor.z; } ++m; } @@ -399,9 +378,7 @@ void ExtendedSystemOutput::Copy_lattice_to_unitcell(double *unitcell, int box) { unitcell[4] = boxDimRef.cosAngle[box][0]; // alpha: cos BC } - -void ExtendedSystemOutput::SetMolBoxVec(std::vector & mBox) -{ +void ExtendedSystemOutput::SetMolBoxVec(std::vector &mBox) { for (int b = 0; b < BOX_TOTAL; ++b) { MoleculeLookup::box_iterator m = molLookupRef.BoxBegin(b), end = molLookupRef.BoxEnd(b); diff --git a/src/ExtendedSystemOutput.h b/src/ExtendedSystemOutput.h index eb05bcc1b..d7d515426 100644 --- a/src/ExtendedSystemOutput.h +++ b/src/ExtendedSystemOutput.h @@ -1,32 +1,29 @@ -/******************************************************************************* -GPU OPTIMIZED MONTE CARLO (GOMC) 2.70 -Copyright (C) 2018 GOMC Group -A copy of the GNU General Public License can be found in the COPYRIGHT.txt -along with this program, also can be found at . -********************************************************************************/ -#ifndef DCD_OUTPUT_H -#define DCD_OUTPUT_H +/****************************************************************************** +GPU OPTIMIZED MONTE CARLO (GOMC) Copyright (C) GOMC Group +A copy of the MIT License can be found in License.txt with this program or at +. +******************************************************************************/ +#ifndef EXTENDED_SYSTEM_OUTPUT_H +#define EXTENDED_SYSTEM_OUTPUT_H -#include //for molecule string storage. -#include //to store lines of finished data. -#include #include +#include +#include //to store lines of finished data. +#include //for molecule string storage. #include "BasicTypes.h" //For uint - -#include "OutputAbstracts.h" -#include "Molecules.h" +#include "Coordinates.h" +#include "DCDlib.h" #include "MoleculeKind.h" +#include "Molecules.h" +#include "OutputAbstracts.h" +#include "PDBSetup.h" //For atoms class #include "StaticVals.h" -#include "Coordinates.h" #include "Velocity.h" #include "Writer.h" -#include "DCDlib.h" -#include "PDBSetup.h" //For atoms class class System; -namespace config_setup -{ +namespace config_setup { struct Output; } class MoveSettings; @@ -34,50 +31,50 @@ class MoleculeLookup; struct ExtendedSystemOutput : OutputableBase { public: - ExtendedSystemOutput(System & sys, StaticVals const& statV); + ExtendedSystemOutput(System &sys, StaticVals const &statV); - ~ExtendedSystemOutput() - { + ~ExtendedSystemOutput() { if (x) { - delete [] x; // y and z are continue of x + delete[] x; // y and z are continue of x } for (uint b = 0; b < BOX_TOTAL; ++b) { - if(enableOut) { + if (enableOut) { close_dcd_write(stateFileFileid[b]); } - if(restartCoor[b]) { - delete [] restartCoor[b]; + if (restartCoor[b]) { + delete[] restartCoor[b]; } - if(restartVel[b]) { - delete [] restartVel[b]; + if (restartVel[b]) { + delete[] restartVel[b]; } - if(outDCDStateFile[b]) { - delete [] outDCDStateFile[b]; + if (outDCDStateFile[b]) { + delete[] outDCDStateFile[b]; } - if(outDCDRestartFile[b]) { - delete [] outDCDRestartFile[b]; + if (outDCDRestartFile[b]) { + delete[] outDCDRestartFile[b]; } - if(outVelRestartFile[b]) { - delete [] outVelRestartFile[b]; + if (outVelRestartFile[b]) { + delete[] outVelRestartFile[b]; } if (outXSTFile[b]) { - delete [] outXSTFile[b]; + delete[] outXSTFile[b]; } if (outXSCFile[b]) { - delete [] outXSCFile[b]; + delete[] outXSCFile[b]; } } } - //PDB does not need to sample on every step, so does nothing. + // PDB does not need to sample on every step, so does nothing. virtual void Sample(const ulong step) {} - virtual void Init(pdb_setup::Atoms const& atoms, - config_setup::Output const& output); + virtual void Init(pdb_setup::Atoms const &atoms, + config_setup::Output const &output); virtual void DoOutput(const ulong step); virtual void DoOutputRestart(const ulong step); + private: // Copy cell length and angles to unitcell[6] void Copy_lattice_to_unitcell(double *unitcell, int box); @@ -87,26 +84,26 @@ struct ExtendedSystemOutput : OutputableBase { // Save velocities of molecule in box, into *restartVel void SetMolInBox(const int box); // Return a vector that defines the box id for each molecule - void SetMolBoxVec(std::vector & mBox); + void SetMolBoxVec(std::vector &mBox); // returns the total number of atoms in box int NumAtomInBox(const int box); // Write a binary restart file with coordinates - void Write_binary_file(char *fname, int n, XYZ *vec); + void Write_binary_file(char *fname, int n, XYZ *vec); // Write header for dcd coordinate file void WriteDCDHeader(const int numAtoms, const int box); // Write header for xst and xsc files void Write_Extension_System_Header(Writer &outFile); - //Write the cell basis info into xst and xsc files - void Write_Extension_System_Data(Writer &outFile, - const ulong step, const int box); + // Write the cell basis info into xst and xsc files + void Write_Extension_System_Data(Writer &outFile, const ulong step, + const int box); - MoveSettings & moveSetRef; - MoleculeLookup & molLookupRef; - BoxDimensions& boxDimRef; - Molecules const& molRef; - Coordinates & coordCurrRef; - Velocity & velCurrRef; - COM & comCurrRef; + MoveSettings &moveSetRef; + MoleculeLookup &molLookupRef; + BoxDimensions &boxDimRef; + Molecules const &molRef; + Coordinates &coordCurrRef; + Velocity &velCurrRef; + COM &comCurrRef; char *outDCDStateFile[BOX_TOTAL]; char *outDCDRestartFile[BOX_TOTAL]; @@ -114,15 +111,15 @@ struct ExtendedSystemOutput : OutputableBase { char *outXSTFile[BOX_TOTAL]; char *outXSCFile[BOX_TOTAL]; int stateFileFileid[BOX_TOTAL]; - bool outputVelocity; //output Velocity or not + bool outputVelocity; // output Velocity or not float *x, *y, *z; - // AOS for restart binary format. NAMD internal data structure + // AOS for restart binary format. NAMD internal data structure // is array of vector(XYZ) - XYZ *restartCoor[BOX_TOTAL]; - XYZ *restartVel[BOX_TOTAL]; + XYZ *restartCoor[BOX_TOTAL]; + XYZ *restartVel[BOX_TOTAL]; // for extension system files Writer xstFile[BOX_TOTAL]; Writer xscFile[BOX_TOTAL]; }; -#endif /*DCD_OUTPUT_H*/ +#endif /*EXTENDED_SYSTEM_OUTPUT_H*/ diff --git a/src/FFAngles.h b/src/FFAngles.h index 905cfe230..4ad4c74cc 100644 --- a/src/FFAngles.h +++ b/src/FFAngles.h @@ -1,52 +1,36 @@ -/******************************************************************************* -GPU OPTIMIZED MONTE CARLO (GOMC) 2.70 -Copyright (C) 2018 GOMC Group -A copy of the GNU General Public License can be found in the COPYRIGHT.txt -along with this program, also can be found at . -********************************************************************************/ +/****************************************************************************** +GPU OPTIMIZED MONTE CARLO (GOMC) Copyright (C) GOMC Group +A copy of the MIT License can be found in License.txt with this program or at +. +******************************************************************************/ #ifndef FF_ANGLES_H #define FF_ANGLES_H -#include "FFSetup.h" //For initialization data #include "BasicTypes.h" //For "uint" -#include "VectorLib.h" //For transfer vect --> array function -#include "NumLib.h" //For "Sq" function -#include +#include "FFSetup.h" //For initialization data +#include "NumLib.h" //For "Sq" function +#include "VectorLib.h" //For transfer vect --> array function -class FFAngles -{ +class FFAngles { public: FFAngles(void) : Ktheta(NULL), theta0(NULL), fixed(NULL) {} - virtual ~FFAngles(void) - { + virtual ~FFAngles(void) { delete[] Ktheta; delete[] theta0; delete[] fixed; } - double Angle(const uint kind) const - { - return theta0[kind]; - } + double Angle(const uint kind) const { return theta0[kind]; } - double AngleEnergy(const uint kind) const - { - return Ktheta[kind]; - } + double AngleEnergy(const uint kind) const { return Ktheta[kind]; } - bool AngleFixed(const uint kind) const - { - return fixed[kind]; - } + bool AngleFixed(const uint kind) const { return fixed[kind]; } - virtual double Calc(const uint kind, const double ang) const - { + virtual double Calc(const uint kind, const double ang) const { return (fixed[kind] ? 0.0 : Ktheta[kind] * num::Sq(ang - theta0[kind])); } - - void Init(ff_setup::Angle const& angle) - { + void Init(ff_setup::Angle const &angle) { count = angle.getKthetacnt(); Ktheta = angle.CopyKtheta(); theta0 = angle.Copytheta0(); @@ -54,18 +38,15 @@ class FFAngles } protected: - double * Ktheta, * theta0; - bool * fixed; + double *Ktheta, *theta0; + bool *fixed; uint count; }; -class FFAngleMartini : public FFAngles -{ - virtual double Calc(const uint kind, const double ang) const - { - return (fixed[kind] ? 0.0 : Ktheta[kind] * - num::Sq(cos(ang) - cos(theta0[kind]))); +class FFAngleMartini : public FFAngles { + virtual double Calc(const uint kind, const double ang) const { + return (fixed[kind] ? 0.0 + : Ktheta[kind] * num::Sq(cos(ang) - cos(theta0[kind]))); } - }; #endif /*FF_ANGLES_H*/ diff --git a/src/FFBonds.h b/src/FFBonds.h index 3c59642db..7e1174766 100644 --- a/src/FFBonds.h +++ b/src/FFBonds.h @@ -1,48 +1,41 @@ -/******************************************************************************* -GPU OPTIMIZED MONTE CARLO (GOMC) 2.70 -Copyright (C) 2018 GOMC Group -A copy of the GNU General Public License can be found in the COPYRIGHT.txt -along with this program, also can be found at . -********************************************************************************/ +/****************************************************************************** +GPU OPTIMIZED MONTE CARLO (GOMC) Copyright (C) GOMC Group +A copy of the MIT License can be found in License.txt with this program or at +. +******************************************************************************/ #ifndef FF_BONDS_H #define FF_BONDS_H -#include "FFSetup.h" //For initialization data #include "BasicTypes.h" //For "uint" -#include "VectorLib.h" //For transfer vect --> array function -#include "NumLib.h" //For "Sq" function +#include "FFSetup.h" //For initialization data +#include "NumLib.h" //For "Sq" function +#include "VectorLib.h" //For transfer vect --> array function -class FFBonds -{ +class FFBonds { public: FFBonds(void) : Kb(NULL), b0(NULL), fixed(NULL) {} - ~FFBonds(void) - { + ~FFBonds(void) { delete[] Kb; delete[] b0; delete[] fixed; } - double Calc(const uint kind, const double dist) const - { + double Calc(const uint kind, const double dist) const { return (fixed[kind] ? 0.0 : Kb[kind] * num::Sq(dist - b0[kind])); } - double Length(const uint kind) const - { - return b0[kind]; - } + double Length(const uint kind) const { return b0[kind]; } - void Init(ff_setup::Bond const& bond) - { + void Init(ff_setup::Bond const &bond) { count = bond.getKbcnt(); Kb = bond.CopyKb(); b0 = bond.Copyb0(); fixed = bond.Copyfixed(); } + private: - double * Kb, * b0; - bool * fixed; + double *Kb, *b0; + bool *fixed; uint count; }; diff --git a/src/FFConst.cpp b/src/FFConst.cpp index a20662312..8da9fae73 100644 --- a/src/FFConst.cpp +++ b/src/FFConst.cpp @@ -1,8 +1,7 @@ -/******************************************************************************* -GPU OPTIMIZED MONTE CARLO (GOMC) 2.70 -Copyright (C) 2018 GOMC Group -A copy of the GNU General Public License can be found in the COPYRIGHT.txt -along with this program, also can be found at . -********************************************************************************/ +/****************************************************************************** +GPU OPTIMIZED MONTE CARLO (GOMC) Copyright (C) GOMC Group +A copy of the MIT License can be found in License.txt with this program or at +. +******************************************************************************/ #include "FFConst.h" const std::string ff::part::WILD = "X"; diff --git a/src/FFConst.h b/src/FFConst.h index b83d8b312..8b5fef947 100644 --- a/src/FFConst.h +++ b/src/FFConst.h @@ -1,78 +1,67 @@ -/******************************************************************************* -GPU OPTIMIZED MONTE CARLO (GOMC) 2.70 -Copyright (C) 2018 GOMC Group -A copy of the GNU General Public License can be found in the COPYRIGHT.txt -along with this program, also can be found at . -********************************************************************************/ +/****************************************************************************** +GPU OPTIMIZED MONTE CARLO (GOMC) Copyright (C) GOMC Group +A copy of the MIT License can be found in License.txt with this program or at +. +******************************************************************************/ #ifndef FF_CONST_H #define FF_CONST_H #include //For aliases #include "BasicTypes.h" //For uint -#include "GeomLib.h" //For RadToDeg +#include "GeomLib.h" //For RadToDeg -namespace ff -{ +namespace ff { static const double DENSITY_N_PER_V_TO_G_ML = 1.660538921; -namespace part -{ -extern const std::string WILD; // "X" +namespace part { +extern const std::string WILD; // "X" const uint nm_len = 3; const uint lj_n = 12; const uint lj_Cn = 4; -//Flag to indicate whether particle is normal kind or should be handled -//via Mie potential. -namespace variety -{ +// Flag to indicate whether particle is normal kind or should be handled +// via Mie potential. +namespace variety { const uint lj = 0; const uint mie = 1; const uint cnt = 2; -} -} +} // namespace variety +} // namespace part -namespace dih -{ -namespace rot -{ +namespace dih { +namespace rot { const uint cis = 0; const uint trans = 1; -inline uint GetRotKind(const double phi) -{ +inline uint GetRotKind(const double phi) { double ang = geom::RadToDeg(phi); return ((ang > 90 || ang < -90) ? ff::dih::rot::trans : ff::dih::rot::cis); } -} +} // namespace rot -namespace kind -{ +namespace kind { const uint MULTI = 0; const uint POWER = 1; const uint QUAD = 2; -} -} +} // namespace kind +} // namespace dih -namespace kind -{ -namespace charmm -{ +namespace kind { +namespace charmm { const uint nb_lj = 0; const uint bnd = 1; const uint ang = 2; const uint dih = 3; const uint impr = 4; -} -namespace exotic -{ +} // namespace charmm +namespace exotic { const uint dih_pwr = 0; const uint dih_quad = 1; const uint nb_mie = 2; -} +} // namespace exotic const uint FILE_CHARMM = 0; const uint FILE_EXOTIC = 1; const uint FILE_KIND_COUNT = 2; -} -} +} // namespace kind +} // namespace ff #endif /*FF_CONST_H*/ diff --git a/src/FFDihedrals.cpp b/src/FFDihedrals.cpp index 67b27ddec..a24422c6c 100644 --- a/src/FFDihedrals.cpp +++ b/src/FFDihedrals.cpp @@ -1,16 +1,15 @@ -/******************************************************************************* -GPU OPTIMIZED MONTE CARLO (GOMC) 2.70 -Copyright (C) 2018 GOMC Group -A copy of the GNU General Public License can be found in the COPYRIGHT.txt -along with this program, also can be found at . -********************************************************************************/ -#include "FFDihedrals.h" //Parent class -#include "FFSetup.h" //For initialization data +/****************************************************************************** +GPU OPTIMIZED MONTE CARLO (GOMC) Copyright (C) GOMC Group +A copy of the MIT License can be found in License.txt with this program or at +. +******************************************************************************/ +#include "FFDihedrals.h" //Parent class + #include //for vector copying +#include "FFSetup.h" //For initialization data -void FFDihedrals::Init(ff_setup::Dihedral const& dih) -{ +void FFDihedrals::Init(ff_setup::Dihedral const &dih) { uint size = dih.getTerms(), numSubDiv = dih.getnamecnt(), count = 0; Kchi = new double[size]; n = new uint[size]; @@ -24,8 +23,7 @@ void FFDihedrals::Init(ff_setup::Dihedral const& dih) } } -FFDihedrals::~FFDihedrals() -{ +FFDihedrals::~FFDihedrals() { delete[] Kchi; delete[] delta; delete[] n; diff --git a/src/FFDihedrals.h b/src/FFDihedrals.h index 0443ddbba..eb004ded5 100644 --- a/src/FFDihedrals.h +++ b/src/FFDihedrals.h @@ -1,54 +1,46 @@ -/******************************************************************************* -GPU OPTIMIZED MONTE CARLO (GOMC) 2.70 -Copyright (C) 2018 GOMC Group -A copy of the GNU General Public License can be found in the COPYRIGHT.txt -along with this program, also can be found at . -********************************************************************************/ +/****************************************************************************** +GPU OPTIMIZED MONTE CARLO (GOMC) Copyright (C) GOMC Group +A copy of the MIT License can be found in License.txt with this program or at +. +******************************************************************************/ #ifndef FF_DIHEDRALS_H #define FF_DIHEDRALS_H -#include //cos, pow - -#include "FFConst.h" //GetRot +#include "BasicTypes.h" //For "uint" +#include "FFConst.h" //GetRot +#include "NumLib.h" //Sq #include "SubdividedArray.h" //Subdivisions in master array for dih sets. -#include "NumLib.h" //Sq -#include "BasicTypes.h" //For "uint" - -namespace ff_setup -{ +namespace ff_setup { class Dihedral; } -//FFDihKind -//Stores parameters for dihedral kinds -//dihedrals may require several sets of parameters to calculate, -//these are stored in consecutive array elements, each kind's -//parameter sets are delinated by subdiv -//Dihedrals may be calculated by several different styles -class FFDihedrals -{ +// FFDihKind +// Stores parameters for dihedral kinds +// dihedrals may require several sets of parameters to calculate, +// these are stored in consecutive array elements, each kind's +// parameter sets are delinated by subdiv +// Dihedrals may be calculated by several different styles +class FFDihedrals { public: - //calculate the energy of dih kind at angle phi + // calculate the energy of dih kind at angle phi double Calc(const uint kind, const double phi) const; - //Initialize with data from parameter files - void Init(ff_setup::Dihedral const& dih); + // Initialize with data from parameter files + void Init(ff_setup::Dihedral const &dih); FFDihedrals(void) : Kchi(NULL), delta(NULL), n(NULL) {} ~FFDihedrals(void); private: - - //dih kind params + // dih kind params SubdividedArray subdiv; - double * Kchi, * delta; + double *Kchi, *delta; uint *n; }; -inline double FFDihedrals::Calc(const uint kind, const double phi) const -{ +inline double FFDihedrals::Calc(const uint kind, const double phi) const { double sum = 0.0; - for(uint i = subdiv.Begin(kind); i != subdiv.End(kind); ++i) { + for (uint i = subdiv.Begin(kind); i != subdiv.End(kind); ++i) { sum += Kchi[i] * (1 + cos(n[i] * phi - delta[i])); } return sum; diff --git a/src/FFExp6.h b/src/FFExp6.h index 0a207068e..8333faffc 100644 --- a/src/FFExp6.h +++ b/src/FFExp6.h @@ -1,17 +1,15 @@ -/******************************************************************************* -GPU OPTIMIZED MONTE CARLO (GOMC) 2.70 -Copyright (C) 2018 GOMC Group -A copy of the GNU General Public License can be found in the COPYRIGHT.txt -along with this program, also can be found at . -********************************************************************************/ +/****************************************************************************** +GPU OPTIMIZED MONTE CARLO (GOMC) Copyright (C) GOMC Group +A copy of the MIT License can be found in License.txt with this program or at +. +******************************************************************************/ #ifndef FF_EXP6_H #define FF_EXP6_H -#include "EnsemblePreprocessor.h" //For "MIE_INT_ONLY" preprocessor. -#include "FFConst.h" //constants related to particles. #include "BasicTypes.h" //for uint -#include "NumLib.h" //For Cb, Sq +#include "FFConst.h" //constants related to particles. #include "FFParticle.h" +#include "NumLib.h" //For Cb, Sq #ifdef GOMC_CUDA #include "ConstantDefinitionsCUDAKernel.cuh" #endif @@ -27,14 +25,15 @@ along with this program, also can be found at . // Vir(r)= 6 * expConst * [(r/rmin) * exp(alpha * [1-(r/rmin)])-(rmin/r)^6]/ r^2 // - - struct FF_EXP6 : public FFParticle { public: - FF_EXP6(Forcefield &ff) : FFParticle(ff), expConst(NULL), expConst_1_4(NULL), - rMin(NULL), rMin_1_4(NULL), rMaxSq(NULL), rMaxSq_1_4(NULL) {} - virtual ~FF_EXP6() - { + FF_EXP6(Forcefield &ff) + : FFParticle(ff), expConst(NULL), expConst_1_4(NULL), rMin(NULL), + rMin_1_4(NULL), rMaxSq(NULL), rMaxSq_1_4(NULL) {} + virtual ~FF_EXP6() { +#ifdef GOMC_CUDA + DestroyExp6CUDAVars(getCUDAVars()); +#endif delete[] expConst; delete[] expConst_1_4; delete[] rMin; @@ -43,47 +42,45 @@ struct FF_EXP6 : public FFParticle { delete[] rMaxSq_1_4; } - virtual void Init(ff_setup::Particle const& mie, - ff_setup::NBfix const& nbfix); + virtual void Init(ff_setup::Particle const &mie, + ff_setup::NBfix const &nbfix); virtual double GetRmin(const uint i, const uint j) const; virtual double GetRmax(const uint i, const uint j) const; virtual double GetRmin_1_4(const uint i, const uint j) const; virtual double GetRmax_1_4(const uint i, const uint j) const; - virtual double CalcEn(const double distSq, - const uint kind1, const uint kind2, + virtual double CalcEn(const double distSq, const uint kind1, const uint kind2, const double lambda) const; virtual double CalcVir(const double distSq, const uint kind1, const uint kind2, const double lambda) const; - virtual void CalcAdd_1_4(double& en, const double distSq, - const uint kind1, const uint kind2) const; + virtual void CalcAdd_1_4(double &en, const double distSq, const uint kind1, + const uint kind2) const; // coulomb interaction functions - virtual double CalcCoulomb(const double distSq, - const uint kind1, - const uint kind2, - const double qi_qj_Fact, - const double lambda, - const uint b) const; + virtual double CalcCoulomb(const double distSq, const uint kind1, + const uint kind2, const double qi_qj_Fact, + const double lambda, const uint b) const; virtual double CalcCoulombVir(const double distSq, const uint kind1, const uint kind2, const double qi_qj, const double lambda, const uint b) const; - virtual void CalcCoulombAdd_1_4(double& en, const double distSq, - const double qi_qj_Fact, - const bool NB) const; + virtual void CalcCoulombAdd_1_4(double &en, const double distSq, + const double qi_qj_Fact, const bool NB) const; - //!Returns energy correction + //! Returns energy correction virtual double EnergyLRC(const uint kind1, const uint kind2) const; //!!Returns virial correction virtual double VirialLRC(const uint kind1, const uint kind2) const; - //Calculate the dE/dlambda for vdw energy + //! Returns impulse pressure correction term for a kind pair + virtual double ImpulsePressureCorrection(const uint kind1, + const uint kind2) const; + + // Calculate the dE/dlambda for vdw energy virtual double CalcdEndL(const double distSq, const uint kind1, - const uint kind2, const - double lambda) const; - //Calculate the dE/dlambda for Coulomb energy + const uint kind2, const double lambda) const; + // Calculate the dE/dlambda for Coulomb energy virtual double CalcCoulombdEndL(const double distSq, const uint kind1, const uint kind2, const double qi_qj_Fact, const double lambda, uint b) const; @@ -99,42 +96,42 @@ struct FF_EXP6 : public FFParticle { uint b) const; }; -inline void FF_EXP6::Init(ff_setup::Particle const& mie, - ff_setup::NBfix const& nbfix) -{ - //Initialize sigma and epsilon +inline void FF_EXP6::Init(ff_setup::Particle const &mie, + ff_setup::NBfix const &nbfix) { + // Initialize sigma and epsilon FFParticle::Init(mie, nbfix); uint size = num::Sq(count); - //allocate memory - expConst = new double [size]; - rMin = new double [size]; - rMaxSq = new double [size]; - expConst_1_4 = new double [size]; - rMin_1_4 = new double [size]; - rMaxSq_1_4 = new double [size]; - //calculate exp-6 parameter - for(uint i = 0; i < count; ++i) { - for(uint j = 0; j < count; ++j) { + // allocate memory + expConst = new double[size]; + rMin = new double[size]; + rMaxSq = new double[size]; + expConst_1_4 = new double[size]; + rMin_1_4 = new double[size]; + rMaxSq_1_4 = new double[size]; + // calculate exp-6 parameter + for (uint i = 0; i < count; ++i) { + for (uint j = 0; j < count; ++j) { uint idx = FlatIndex(i, j); - //We use n as alpha for exp-6, with geometric combining + // We use n as alpha for exp-6, with geometric combining expConst[idx] = epsilon[idx] * n[idx] / (n[idx] - 6.0); expConst_1_4[idx] = epsilon_1_4[idx] * n_1_4[idx] / (n_1_4[idx] - 6.0); - //Find the Rmin(well depth) + // Find the Rmin(well depth) double sigma = sqrt(sigmaSq[idx]); - num::Exp6Fun* func1 = new num::RminFun(n[idx], sigma); + num::Exp6Fun *func1 = new num::RminFun(n[idx], sigma); rMin[idx] = num::Zbrent(func1, sigma, 3.0 * sigma, 1.0e-7); - //Find the Rmax(du/dr = 0) - num::Exp6Fun* func2 = new num::RmaxFun(n[idx], sigma, rMin[idx]); + // Find the Rmax(du/dr = 0) + num::Exp6Fun *func2 = new num::RmaxFun(n[idx], sigma, rMin[idx]); double rmax = Zbrent(func2, 0.0, sigma, 1.0e-7); rMaxSq[idx] = rmax * rmax; - //Find the Rmin(well depth) + // Find the Rmin(well depth) double sigma_1_4 = sqrt(sigmaSq_1_4[idx]); - num::Exp6Fun* func3 = new num::RminFun(n_1_4[idx], sigma_1_4); + num::Exp6Fun *func3 = new num::RminFun(n_1_4[idx], sigma_1_4); rMin_1_4[idx] = num::Zbrent(func3, sigma_1_4, 3.0 * sigma_1_4, 1.0e-7); - //Find the Rmax(du/dr = 0) - num::Exp6Fun* func4 = new num::RmaxFun(n_1_4[idx], sigma_1_4, rMin_1_4[idx]); + // Find the Rmax(du/dr = 0) + num::Exp6Fun *func4 = + new num::RmaxFun(n_1_4[idx], sigma_1_4, rMin_1_4[idx]); double rmax_1_4 = Zbrent(func4, 0.0, sigma_1_4, 1.0e-7); rMaxSq_1_4[idx] = rmax_1_4 * rmax_1_4; @@ -145,19 +142,17 @@ inline void FF_EXP6::Init(ff_setup::Particle const& mie, } } #ifdef GOMC_CUDA - InitExp6Variables(varCUDA, rMin, expConst, rMaxSq, size); + InitExp6VariablesCUDA(getCUDAVars(), rMin, expConst, rMaxSq, size); #endif } - -inline void FF_EXP6::CalcAdd_1_4(double& en, const double distSq, - const uint kind1, const uint kind2) const -{ - if(forcefield.rCutSq < distSq) +inline void FF_EXP6::CalcAdd_1_4(double &en, const double distSq, + const uint kind1, const uint kind2) const { + if (forcefield.rCutSq < distSq) return; uint idx = FlatIndex(kind1, kind2); - if(distSq < rMaxSq_1_4[idx]) { + if (distSq < rMaxSq_1_4[idx]) { en += num::BIGNUM; return; } @@ -167,44 +162,43 @@ inline void FF_EXP6::CalcAdd_1_4(double& en, const double distSq, double rRat2 = rRat * rRat; double attract = rRat2 * rRat2 * rRat2; double alpha_ij = n_1_4[idx]; - double repulse = (6.0 / alpha_ij) * exp(alpha_ij * - (1.0 - dist / rMin_1_4[idx])); + double repulse = + (6.0 / alpha_ij) * exp(alpha_ij * (1.0 - dist / rMin_1_4[idx])); en += expConst_1_4[idx] * (repulse - attract); } -inline void FF_EXP6::CalcCoulombAdd_1_4(double& en, const double distSq, +inline void FF_EXP6::CalcCoulombAdd_1_4(double &en, const double distSq, const double qi_qj_Fact, - const bool NB) const -{ - if(forcefield.rCutSq < distSq) + const bool NB) const { + if (forcefield.rCutSq < distSq) return; double dist = sqrt(distSq); - if(NB) + if (NB) en += qi_qj_Fact / dist; else en += qi_qj_Fact * forcefield.scaling_14 / dist; } inline double FF_EXP6::CalcEn(const double distSq, const uint kind1, - const uint kind2, const double lambda) const -{ - if(forcefield.rCutSq < distSq) + const uint kind2, const double lambda) const { + if (forcefield.rCutSq < distSq) return 0.0; uint index = FlatIndex(kind1, kind2); - if(distSq < rMaxSq[index]) { + if (distSq < rMaxSq[index]) { return num::BIGNUM; } - if(lambda >= 0.999999) { - //save computation time + if (lambda >= 0.999999) { + // save computation time return CalcEn(distSq, index); } double sigma6 = sigmaSq[index] * sigmaSq[index] * sigmaSq[index]; sigma6 = std::max(sigma6, forcefield.sc_sigma_6); double dist6 = distSq * distSq * distSq; - double lambdaCoef = forcefield.sc_alpha * pow((1.0 - lambda), forcefield.sc_power); + double lambdaCoef = + forcefield.sc_alpha * pow((1.0 - lambda), forcefield.sc_power); double softDist6 = lambdaCoef * sigma6 + dist6; double softRsq = cbrt(softDist6); @@ -212,81 +206,74 @@ inline double FF_EXP6::CalcEn(const double distSq, const uint kind1, return en; } - -inline double FF_EXP6::CalcEn(const double distSq, const uint idx) const -{ +inline double FF_EXP6::CalcEn(const double distSq, const uint idx) const { double dist = sqrt(distSq); double rRat = rMin[idx] / dist; double rRat2 = rRat * rRat; double attract = rRat2 * rRat2 * rRat2; uint alpha_ij = n[idx]; - double repulse = (6.0 / alpha_ij) * exp(alpha_ij * (1.0 - dist / rMin[idx])); + double repulse = (6.0 / alpha_ij) * exp(alpha_ij * (1.0 - dist / rMin[idx])); return expConst[idx] * (repulse - attract); } inline double FF_EXP6::CalcVir(const double distSq, const uint kind1, - const uint kind2, const double lambda) const -{ - if(forcefield.rCutSq < distSq) + const uint kind2, const double lambda) const { + if (forcefield.rCutSq < distSq) return 0.0; uint index = FlatIndex(kind1, kind2); - if(distSq < rMaxSq[index]) { + if (distSq < rMaxSq[index]) { return num::BIGNUM; } - if(lambda >= 0.999999) { - //save computation time + if (lambda >= 0.999999) { + // save computation time return CalcVir(distSq, index); } double sigma6 = sigmaSq[index] * sigmaSq[index] * sigmaSq[index]; sigma6 = std::max(sigma6, forcefield.sc_sigma_6); double dist6 = distSq * distSq * distSq; - double lambdaCoef = forcefield.sc_alpha * pow((1.0 - lambda), forcefield.sc_power); + double lambdaCoef = + forcefield.sc_alpha * pow((1.0 - lambda), forcefield.sc_power); double softDist6 = lambdaCoef * sigma6 + dist6; double softRsq = cbrt(softDist6); double correction = distSq / softRsq; - //We need to fix the return value from calcVir + // We need to fix the return value from calcVir double vir = lambda * correction * correction * CalcVir(softRsq, index); return vir; } - -inline double FF_EXP6::CalcVir(const double distSq, const uint idx) const -{ +inline double FF_EXP6::CalcVir(const double distSq, const uint idx) const { double dist = sqrt(distSq); double rRat = rMin[idx] / dist; - double rRat2 = rRat * rRat ; + double rRat2 = rRat * rRat; double attract = rRat2 * rRat2 * rRat2; uint alpha_ij = n[idx]; - double repulse = (dist / rMin[idx]) * exp(alpha_ij * - (1.0 - dist / rMin[idx])); - //Virial = F.r = -du/dr * 1/r + double repulse = + (dist / rMin[idx]) * exp(alpha_ij * (1.0 - dist / rMin[idx])); + // Virial = F.r = -du/dr * 1/r return 6.0 * expConst[idx] * (repulse - attract) / distSq; } -inline double FF_EXP6::CalcCoulomb(const double distSq, - const uint kind1, - const uint kind2, - const double qi_qj_Fact, - const double lambda, - const uint b) const -{ - if(forcefield.rCutCoulombSq[b] < distSq) +inline double FF_EXP6::CalcCoulomb(const double distSq, const uint kind1, + const uint kind2, const double qi_qj_Fact, + const double lambda, const uint b) const { + if (forcefield.rCutCoulombSq[b] < distSq) return 0.0; - if(lambda >= 0.999999) { - //save computation time + if (lambda >= 0.999999) { + // save computation time return CalcCoulomb(distSq, qi_qj_Fact, b); } double en = 0.0; - if(forcefield.sc_coul) { + if (forcefield.sc_coul) { uint index = FlatIndex(kind1, kind2); double sigma6 = sigmaSq[index] * sigmaSq[index] * sigmaSq[index]; sigma6 = std::max(sigma6, forcefield.sc_sigma_6); double dist6 = distSq * distSq * distSq; - double lambdaCoef = forcefield.sc_alpha * pow((1.0 - lambda), forcefield.sc_power); + double lambdaCoef = + forcefield.sc_alpha * pow((1.0 - lambda), forcefield.sc_power); double softDist6 = lambdaCoef * sigma6 + dist6; double softRsq = cbrt(softDist6); en = lambda * CalcCoulomb(softRsq, qi_qj_Fact, b); @@ -296,11 +283,9 @@ inline double FF_EXP6::CalcCoulomb(const double distSq, return en; } -inline double FF_EXP6::CalcCoulomb(const double distSq, - const double qi_qj_Fact, - const uint b) const -{ - if(forcefield.ewald) { +inline double FF_EXP6::CalcCoulomb(const double distSq, const double qi_qj_Fact, + const uint b) const { + if (forcefield.ewald) { double dist = sqrt(distSq); double val = forcefield.alpha[b] * dist; return qi_qj_Fact * erfc(val) / dist; @@ -310,31 +295,28 @@ inline double FF_EXP6::CalcCoulomb(const double distSq, } } -inline double FF_EXP6::CalcCoulombVir(const double distSq, - const uint kind1, - const uint kind2, - const double qi_qj, - const double lambda, - const uint b) const -{ - if(forcefield.rCutCoulombSq[b] < distSq) +inline double FF_EXP6::CalcCoulombVir(const double distSq, const uint kind1, + const uint kind2, const double qi_qj, + const double lambda, const uint b) const { + if (forcefield.rCutCoulombSq[b] < distSq) return 0.0; - if(lambda >= 0.999999) { - //save computation time + if (lambda >= 0.999999) { + // save computation time return CalcCoulombVir(distSq, qi_qj, b); } double vir = 0.0; - if(forcefield.sc_coul) { + if (forcefield.sc_coul) { uint index = FlatIndex(kind1, kind2); double sigma6 = sigmaSq[index] * sigmaSq[index] * sigmaSq[index]; sigma6 = std::max(sigma6, forcefield.sc_sigma_6); double dist6 = distSq * distSq * distSq; - double lambdaCoef = forcefield.sc_alpha * pow((1.0 - lambda), forcefield.sc_power); + double lambdaCoef = + forcefield.sc_alpha * pow((1.0 - lambda), forcefield.sc_power); double softDist6 = lambdaCoef * sigma6 + dist6; double softRsq = cbrt(softDist6); double correction = distSq / softRsq; - //We need to fix the return value from calcVir + // We need to fix the return value from calcVir vir = lambda * correction * correction * CalcCoulombVir(softRsq, qi_qj, b); } else { vir = lambda * CalcCoulombVir(distSq, qi_qj, b); @@ -343,9 +325,8 @@ inline double FF_EXP6::CalcCoulombVir(const double distSq, } inline double FF_EXP6::CalcCoulombVir(const double distSq, const double qi_qj, - const uint b) const -{ - if(forcefield.ewald) { + const uint b) const { + if (forcefield.ewald) { double dist = sqrt(distSq); // M_2_SQRTPI is 2/sqrt(PI) double constValue = forcefield.alpha[b] * M_2_SQRTPI; @@ -358,103 +339,113 @@ inline double FF_EXP6::CalcCoulombVir(const double distSq, const double qi_qj, } } -inline double FF_EXP6::GetRmin(const uint i, const uint j) const -{ +inline double FF_EXP6::GetRmin(const uint i, const uint j) const { uint idx = FlatIndex(i, j); return rMin[idx]; } -inline double FF_EXP6::GetRmax(const uint i, const uint j) const -{ +inline double FF_EXP6::GetRmax(const uint i, const uint j) const { uint idx = FlatIndex(i, j); return sqrt(rMaxSq[idx]); } -inline double FF_EXP6::GetRmin_1_4(const uint i, const uint j) const -{ +inline double FF_EXP6::GetRmin_1_4(const uint i, const uint j) const { uint idx = FlatIndex(i, j); return rMin_1_4[idx]; } -inline double FF_EXP6::GetRmax_1_4(const uint i, const uint j) const -{ +inline double FF_EXP6::GetRmax_1_4(const uint i, const uint j) const { uint idx = FlatIndex(i, j); return sqrt(rMaxSq_1_4[idx]); } -//!Returns energy correction -inline double FF_EXP6::EnergyLRC(const uint kind1, const uint kind2) const -{ +//! Returns energy correction +inline double FF_EXP6::EnergyLRC(const uint kind1, const uint kind2) const { uint idx = FlatIndex(kind1, kind2); double rCut = forcefield.rCut; - //A,B and C for energy equation + // A,B and C for energy equation double A = 6.0 * epsilon[idx] * exp(n[idx]) / ((double)n[idx] - 6.0); double B = rMin[idx] / (double)n[idx]; - double C = epsilon[idx] * (double)n[idx] * pow(rMin[idx], 6.0) / + double C = epsilon[idx] * (double)n[idx] * pow(rMin[idx], 6.0) / ((double)n[idx] - 6.0); - double tc = 2.0 * M_PI * (A * B * exp(-rCut / B) * - (2.0 * B * B + (2.0 * B * rCut) + rCut * rCut) - - C / (3.0 * rCut * rCut * rCut)); - return tc; + double tailCorrection = + 2.0 * M_PI * + (A * B * exp(-rCut / B) * (2.0 * B * B + (2.0 * B * rCut) + rCut * rCut) - + C / (3.0 * rCut * rCut * rCut)); + return tailCorrection; } //!!Returns virial correction -inline double FF_EXP6::VirialLRC(const uint kind1, const uint kind2) const -{ +inline double FF_EXP6::VirialLRC(const uint kind1, const uint kind2) const { uint idx = FlatIndex(kind1, kind2); double rCut = forcefield.rCut; - //A,B and C for virial equation + // A,B and C for virial equation double A = 6.0 * epsilon[idx] * exp(n[idx]) / ((double)n[idx] - 6.0); double B = rMin[idx] / (double)n[idx]; - double C = epsilon[idx] * (double)n[idx] * pow(rMin[idx], 6.0) / + double C = epsilon[idx] * (double)n[idx] * pow(rMin[idx], 6.0) / + ((double)n[idx] - 6.0); + double tailCorrection = 2.0 * M_PI * + (A * exp(-rCut / B) * + (6.0 * B * B * B + 6.0 * B * B * rCut + + 3.0 * rCut * rCut * B + rCut * rCut * rCut) - + 2.0 * C / (rCut * rCut * rCut)); + return tailCorrection; +} + +inline double FF_EXP6::ImpulsePressureCorrection(const uint kind1, + const uint kind2) const { + uint idx = FlatIndex(kind1, kind2); + double rCut = forcefield.rCut; + double rCut3 = rCut * forcefield.rCutSq; + double A = 6.0 * epsilon[idx] * exp(n[idx]) / ((double)n[idx] - 6.0); + double B = -1.0 * (double)n[idx] / rMin[idx]; + double C = epsilon[idx] * (double)n[idx] * pow(rMin[idx], 6.0) / ((double)n[idx] - 6.0); - double tc = 2.0 * M_PI * (A * exp(-rCut / B) * - (6.0 * B * B * B + 6.0 * B * B * rCut + - 3.0 * rCut * rCut * B + rCut * rCut * rCut) - - 2.0 * C / (rCut * rCut * rCut)); - return tc; + double tailCorrection = 2.0 * M_PI * (A * exp(rCut * B) * rCut3 - C / rCut3); + return tailCorrection; } inline double FF_EXP6::CalcdEndL(const double distSq, const uint kind1, - const uint kind2, const double lambda) const -{ - if(forcefield.rCutSq < distSq) + const uint kind2, const double lambda) const { + if (forcefield.rCutSq < distSq) return 0.0; uint index = FlatIndex(kind1, kind2); double sigma6 = sigmaSq[index] * sigmaSq[index] * sigmaSq[index]; sigma6 = std::max(sigma6, forcefield.sc_sigma_6); double dist6 = distSq * distSq * distSq; - double lambdaCoef = forcefield.sc_alpha * pow((1.0 - lambda), forcefield.sc_power); + double lambdaCoef = + forcefield.sc_alpha * pow((1.0 - lambda), forcefield.sc_power); double softDist6 = lambdaCoef * sigma6 + dist6; double softRsq = cbrt(softDist6); double fCoef = lambda * forcefield.sc_alpha * forcefield.sc_power / 6.0; - fCoef *= pow(1.0 - lambda, forcefield.sc_power - 1.0) * sigma6 / (softRsq * softRsq); + fCoef *= pow(1.0 - lambda, forcefield.sc_power - 1.0) * sigma6 / + (softRsq * softRsq); double dhdl = CalcEn(softRsq, index) + fCoef * CalcVir(softRsq, index); return dhdl; } -//Calculate the dE/dlambda for Coulomb energy -inline double FF_EXP6::CalcCoulombdEndL(const double distSq, - const uint kind1, +// Calculate the dE/dlambda for Coulomb energy +inline double FF_EXP6::CalcCoulombdEndL(const double distSq, const uint kind1, const uint kind2, const double qi_qj_Fact, - const double lambda, uint b) const -{ - if(forcefield.rCutCoulombSq[b] < distSq) + const double lambda, uint b) const { + if (forcefield.rCutCoulombSq[b] < distSq) return 0.0; double dhdl = 0.0; - if(forcefield.sc_coul) { + if (forcefield.sc_coul) { uint index = FlatIndex(kind1, kind2); double sigma6 = sigmaSq[index] * sigmaSq[index] * sigmaSq[index]; sigma6 = std::max(sigma6, forcefield.sc_sigma_6); double dist6 = distSq * distSq * distSq; - double lambdaCoef = forcefield.sc_alpha * pow((1.0 - lambda), forcefield.sc_power); + double lambdaCoef = + forcefield.sc_alpha * pow((1.0 - lambda), forcefield.sc_power); double softDist6 = lambdaCoef * sigma6 + dist6; double softRsq = cbrt(softDist6); double fCoef = lambda * forcefield.sc_alpha * forcefield.sc_power / 6.0; - fCoef *= pow(1.0 - lambda, forcefield.sc_power - 1) * sigma6 / (softRsq * softRsq); + fCoef *= pow(1.0 - lambda, forcefield.sc_power - 1) * sigma6 / + (softRsq * softRsq); dhdl = CalcCoulomb(softRsq, qi_qj_Fact, b) + fCoef * CalcCoulombVir(softRsq, qi_qj_Fact, b); } else { diff --git a/src/FFParticle.cpp b/src/FFParticle.cpp index 667270b30..2c15ff833 100644 --- a/src/FFParticle.cpp +++ b/src/FFParticle.cpp @@ -1,28 +1,29 @@ -/******************************************************************************* -GPU OPTIMIZED MONTE CARLO (GOMC) 2.70 -Copyright (C) 2018 GOMC Group -A copy of the GNU General Public License can be found in the COPYRIGHT.txt -along with this program, also can be found at . -********************************************************************************/ +/****************************************************************************** +GPU OPTIMIZED MONTE CARLO (GOMC) Copyright (C) GOMC Group +A copy of the MIT License can be found in License.txt with this program or at +. +******************************************************************************/ #include "FFParticle.h" + #include "NumLib.h" //For Sq, Cb, and MeanA/G functions. #ifdef GOMC_CUDA #include "ConstantDefinitionsCUDAKernel.cuh" #endif -FFParticle::FFParticle(Forcefield &ff) : forcefield(ff), mass(NULL), nameFirst(NULL), nameSec(NULL), - n(NULL), n_1_4(NULL), sigmaSq(NULL), sigmaSq_1_4(NULL), epsilon(NULL), - epsilon_1_4(NULL), epsilon_cn(NULL), epsilon_cn_1_4(NULL), epsilon_cn_6(NULL), - epsilon_cn_6_1_4(NULL), nOver6(NULL), nOver6_1_4(NULL) +FFParticle::FFParticle(Forcefield &ff) + : forcefield(ff), mass(NULL), nameFirst(NULL), nameSec(NULL), n(NULL), + n_1_4(NULL), sigmaSq(NULL), sigmaSq_1_4(NULL), epsilon(NULL), + epsilon_1_4(NULL), epsilon_cn(NULL), epsilon_cn_1_4(NULL), + epsilon_cn_6(NULL), epsilon_cn_6_1_4(NULL), nOver6(NULL), nOver6_1_4(NULL) #ifdef GOMC_CUDA - , varCUDA(NULL) + , + varCUDA(NULL) #endif { exp6 = ff.exp6; } -FFParticle::~FFParticle(void) -{ +FFParticle::~FFParticle(void) { delete[] mass; delete[] nameFirst; delete[] nameSec; @@ -48,123 +49,136 @@ FFParticle::~FFParticle(void) #endif } -void FFParticle::Init(ff_setup::Particle const& mie, - ff_setup::NBfix const& nbfix) -{ +void FFParticle::Init(ff_setup::Particle const &mie, + ff_setup::NBfix const &nbfix) { #ifdef GOMC_CUDA // Variables for GPU stored in here varCUDA = new VariablesCUDA(); #endif - count = mie.epsilon.size(); //Get # particles read - //Size LJ particle kind arrays - mass = new double [count]; - //Size LJ-LJ pair arrays + count = mie.epsilon.size(); // Get # particles read + // Size LJ particle kind arrays + mass = new double[count]; + // Size LJ-LJ pair arrays uint size = num::Sq(count); - nameFirst = new std::string [size]; - nameSec = new std::string [size]; - -#ifdef MIE_INT_ONLY - n = new uint [size]; - n_1_4 = new uint [size]; -#else - n = new double [size]; - n_1_4 = new double [size]; -#endif - epsilon = new double [size]; - epsilon_cn = new double [size]; - epsilon_cn_6 = new double [size]; - nOver6 = new double [size]; - sigmaSq = new double [size]; - - epsilon_1_4 = new double [size]; - epsilon_cn_1_4 = new double [size]; - epsilon_cn_6_1_4 = new double [size]; - nOver6_1_4 = new double [size]; - sigmaSq_1_4 = new double [size]; - - //Combining VDW parameter + nameFirst = new std::string[size]; + nameSec = new std::string[size]; + + n = new double[size]; + n_1_4 = new double[size]; + epsilon = new double[size]; + epsilon_cn = new double[size]; + epsilon_cn_6 = new double[size]; + nOver6 = new double[size]; + sigmaSq = new double[size]; + + epsilon_1_4 = new double[size]; + epsilon_cn_1_4 = new double[size]; + epsilon_cn_6_1_4 = new double[size]; + nOver6_1_4 = new double[size]; + sigmaSq_1_4 = new double[size]; + + // Combining VDW parameter Blend(mie); - //Adjusting VDW parameter using NBFIX + // Adjusting VDW parameter using NBFIX AdjNBfix(nbfix); #ifdef GOMC_CUDA double diElectric_1 = 1.0 / forcefield.dielectric; InitGPUForceField(*varCUDA, sigmaSq, epsilon_cn, n, forcefield.vdwKind, forcefield.isMartini, count, forcefield.rCut, - forcefield.rCutCoulomb, forcefield.rCutLow, - forcefield.rswitch, forcefield.alpha, forcefield.ewald, - diElectric_1); + forcefield.rCutSq, forcefield.rCutCoulomb, + forcefield.rCutCoulombSq, forcefield.rCutLow, + forcefield.rswitch, forcefield.alpha, forcefield.alphaSq, + forcefield.ewald, diElectric_1); #endif } -double FFParticle::EnergyLRC(const uint kind1, const uint kind2) const -{ +double FFParticle::EnergyLRC(const uint kind1, const uint kind2) const { uint idx = FlatIndex(kind1, kind2); - double tc = 1.0; + double tailCorrection = 1.0; double sigma = sqrt(sigmaSq[idx]); double rRat = sigma / forcefield.rCut; double N = (double)(n[idx]); - tc *= sigma * sigmaSq[idx]; - tc *= 2.0 * M_PI * epsilon_cn[idx] / (N - 3.0); - tc *= (pow(rRat, n[idx] - 3.0) - ((N - 3.0) / 3.0) * rRat * rRat * rRat); + tailCorrection *= sigma * sigmaSq[idx]; + tailCorrection *= 2.0 * M_PI * epsilon_cn[idx] / (N - 3.0); + tailCorrection *= + (pow(rRat, n[idx] - 3.0) - ((N - 3.0) / 3.0) * rRat * rRat * rRat); /* if(forcefield.freeEnergy) { //For free energy calc, we only consider attraction part - tc *= (-((N - 3.0) / 3.0) * pow(rRat, 3)); + tailCorrection *= (-((N - 3.0) / 3.0) * pow(rRat, 3)); } else { - tc *= (pow(rRat, n[idx] - 3) - ((N - 3.0) / 3.0) * pow(rRat, 3)); + tailCorrection *= (pow(rRat, n[idx] - 3) - ((N - 3.0) / 3.0) * pow(rRat, + 3)); } */ - return tc; + return tailCorrection; } -double FFParticle::VirialLRC(const uint kind1, const uint kind2) const -{ +double FFParticle::VirialLRC(const uint kind1, const uint kind2) const { uint idx = FlatIndex(kind1, kind2); - double tc = 1.0; + double tailCorrection = 1.0; double sigma = sqrt(sigmaSq[idx]); double rRat = sigma / forcefield.rCut; double N = (double)(n[idx]); - tc *= sigma * sigmaSq[idx]; - tc *= 2.0 * M_PI * epsilon_cn[idx] / (N - 3.0); - tc *= (N * pow(rRat, n[idx] - 3.0) - (N - 3.0) * 2.0 * rRat * rRat * rRat); + tailCorrection *= sigma * sigmaSq[idx]; + tailCorrection *= 2.0 * M_PI * epsilon_cn[idx] / (N - 3.0); + tailCorrection *= + (N * pow(rRat, n[idx] - 3.0) - (N - 3.0) * 2.0 * rRat * rRat * rRat); /* if(forcefield.freeEnergy) { //For free energy calc, we only consider attraction part - tc *= (- (N - 3.0) * 2.0 * pow(rRat, 3)); + tailCorrection *= (- (N - 3.0) * 2.0 * pow(rRat, 3)); } else { - tc *= (N * pow(rRat, n[idx] - 3) - (N - 3.0) * 2.0 * pow(rRat, 3)); + tailCorrection *= (N * pow(rRat, n[idx] - 3) - (N - 3.0) * 2.0 * pow(rRat, + 3)); } */ - return tc; + return tailCorrection; } -void FFParticle::Blend(ff_setup::Particle const& mie) -{ - for(uint i = 0; i < count; ++i) { - for(uint j = 0; j < count; ++j) { +double FFParticle::ImpulsePressureCorrection(const uint kind1, + const uint kind2) const { + uint idx = FlatIndex(kind1, kind2); + double tailCorrection = 1.0; + double sigma = sqrt(sigmaSq[idx]); + double rRat = sigma / forcefield.rCut; + double N = (double)(n[idx]); + tailCorrection *= + 2.0 * M_PI * epsilon_cn[idx] * forcefield.rCutSq * forcefield.rCut; + tailCorrection *= (pow(rRat, N) - pow(rRat, 6.0)); + return tailCorrection; +} + +void FFParticle::Blend(ff_setup::Particle const &mie) { + for (uint i = 0; i < count; ++i) { + for (uint j = 0; j < count; ++j) { uint idx = FlatIndex(i, j); - //get all name combination for using in nbfix + // get all name combination for using in nbfix nameFirst[idx] = mie.getname(i); nameFirst[idx] += mie.getname(j); nameSec[idx] = mie.getname(j); nameSec[idx] += mie.getname(i); - if(exp6) { + if (exp6) { n[idx] = num::MeanG(mie.n, mie.n, i, j); n_1_4[idx] = num::MeanG(mie.n_1_4, mie.n_1_4, i, j); } else { n[idx] = num::MeanA(mie.n, mie.n, i, j); n_1_4[idx] = num::MeanA(mie.n_1_4, mie.n_1_4, i, j); } - double cn = n[idx] / (n[idx] - 6.0) * pow(n[idx] / 6.0, (6.0 / (n[idx] - 6.0))); + // Warning: Causes division by zero if n (or n_1_4) = 0 or 6. + // Handled through error checking in FFSetup::Read() to require + // n (and n_1_4) > 6. + double cn = + n[idx] / (n[idx] - 6.0) * pow(n[idx] / 6.0, (6.0 / (n[idx] - 6.0))); double cn_1_4 = n_1_4[idx] / (n_1_4[idx] - 6.0) * pow(n_1_4[idx] / 6.0, (6.0 / (n_1_4[idx] - 6.0))); double sigma, sigma_1_4; sigma = sigma_1_4 = 0.0; - if(forcefield.vdwGeometricSigma) { + if (forcefield.vdwGeometricSigma) { sigma = num::MeanG(mie.sigma, mie.sigma, i, j); sigma_1_4 = num::MeanG(mie.sigma_1_4, mie.sigma_1_4, i, j); } else { @@ -186,19 +200,18 @@ void FFParticle::Blend(ff_setup::Particle const& mie) } } -void FFParticle::AdjNBfix(ff_setup::NBfix const& nbfix) -{ +void FFParticle::AdjNBfix(ff_setup::NBfix const &nbfix) { uint size = num::Sq(count); - for(uint i = 0; i < nbfix.epsilon.size(); i++) { - for(uint j = 0; j < size; j++) { - if(nbfix.getname(i) == nameFirst[j] || nbfix.getname(i) == nameSec[j]) { + for (uint i = 0; i < nbfix.epsilon.size(); i++) { + for (uint j = 0; j < size; j++) { + if (nbfix.getname(i) == nameFirst[j] || nbfix.getname(i) == nameSec[j]) { n[j] = nbfix.n[i]; n_1_4[j] = nbfix.n_1_4[i]; sigmaSq[j] = nbfix.sigma[i] * nbfix.sigma[i]; sigmaSq_1_4[j] = nbfix.sigma_1_4[i] * nbfix.sigma_1_4[i]; double cn = n[j] / (n[j] - 6) * pow(n[j] / 6, (6 / (n[j] - 6))); - double cn_1_4 = n_1_4[j] / (n_1_4[j] - 6) * - pow(n_1_4[j] / 6, (6 / (n_1_4[j] - 6))); + double cn_1_4 = + n_1_4[j] / (n_1_4[j] - 6) * pow(n_1_4[j] / 6, (6 / (n_1_4[j] - 6))); epsilon[j] = nbfix.epsilon[i]; epsilon_cn[j] = cn * nbfix.epsilon[i]; @@ -213,106 +226,87 @@ void FFParticle::AdjNBfix(ff_setup::NBfix const& nbfix) } } -double FFParticle::GetEpsilon(const uint i, const uint j) const -{ +double FFParticle::GetEpsilon(const uint i, const uint j) const { uint idx = FlatIndex(i, j); return epsilon[idx]; } -double FFParticle::GetEpsilon_1_4(const uint i, const uint j) const -{ +double FFParticle::GetEpsilon_1_4(const uint i, const uint j) const { uint idx = FlatIndex(i, j); return epsilon_1_4[idx]; } -double FFParticle::GetSigma(const uint i, const uint j) const -{ +double FFParticle::GetSigma(const uint i, const uint j) const { uint idx = FlatIndex(i, j); return sqrt(sigmaSq[idx]); } -double FFParticle::GetSigma_1_4(const uint i, const uint j) const -{ +double FFParticle::GetSigma_1_4(const uint i, const uint j) const { uint idx = FlatIndex(i, j); return sqrt(sigmaSq_1_4[idx]); } -double FFParticle::GetN(const uint i, const uint j) const -{ +double FFParticle::GetN(const uint i, const uint j) const { uint idx = FlatIndex(i, j); return n[idx]; } -double FFParticle::GetN_1_4(const uint i, const uint j) const -{ +double FFParticle::GetN_1_4(const uint i, const uint j) const { uint idx = FlatIndex(i, j); return n_1_4[idx]; } -inline double FFParticle::GetRmin(const uint i, const uint j) const -{ +inline double FFParticle::GetRmin(const uint i, const uint j) const { return 0.0; } -inline double FFParticle::GetRmax(const uint i, const uint j) const -{ +inline double FFParticle::GetRmax(const uint i, const uint j) const { return 0.0; } -inline double FFParticle::GetRmin_1_4(const uint i, const uint j) const -{ +inline double FFParticle::GetRmin_1_4(const uint i, const uint j) const { return 0.0; } -inline double FFParticle::GetRmax_1_4(const uint i, const uint j) const -{ +inline double FFParticle::GetRmax_1_4(const uint i, const uint j) const { return 0.0; } // Defining the functions -inline void FFParticle::CalcAdd_1_4(double& en, const double distSq, - const uint kind1, const uint kind2) const -{ - if(forcefield.rCutSq < distSq) +inline void FFParticle::CalcAdd_1_4(double &en, const double distSq, + const uint kind1, const uint kind2) const { + if (forcefield.rCutSq < distSq) return; uint index = FlatIndex(kind1, kind2); double rRat2 = sigmaSq_1_4[index] / distSq; - double rRat4 = rRat2 * rRat2; - double attract = rRat4 * rRat2; -#ifdef MIE_INT_ONLY - uint n_ij = n_1_4[index]; - double repulse = num::POW(rRat2, rRat4, attract, n_ij); -#else - double n_ij = n_1_4[index]; - double repulse = pow(sqrt(rRat2), n_ij); -#endif + double attract = rRat2 * rRat2 * rRat2; + double repulse = pow(sqrt(rRat2), n_1_4[index]); en += epsilon_cn_1_4[index] * (repulse - attract); } -inline void FFParticle::CalcCoulombAdd_1_4(double& en, const double distSq, - const double qi_qj_Fact, - const bool NB) const -{ - if(forcefield.rCutSq < distSq) +inline void FFParticle::CalcCoulombAdd_1_4(double &en, const double distSq, + const double qi_qj_Fact, + const bool NB) const { + if (forcefield.rCutSq < distSq) return; double dist = sqrt(distSq); - if(NB) + if (NB) en += qi_qj_Fact / dist; else en += qi_qj_Fact * forcefield.scaling_14 / dist; } -//mie potential +// mie potential inline double FFParticle::CalcEn(const double distSq, const uint kind1, - const uint kind2, const double lambda) const -{ - if(forcefield.rCutSq < distSq) + const uint kind2, const double lambda) const { + if (forcefield.rCutSq < distSq) return 0.0; uint index = FlatIndex(kind1, kind2); - if(lambda >= 0.999999) { - //save computation time + if (lambda >= 0.999999) { + // save computation time return CalcEn(distSq, index); } double sigma6 = sigmaSq[index] * sigmaSq[index] * sigmaSq[index]; sigma6 = std::max(sigma6, forcefield.sc_sigma_6); double dist6 = distSq * distSq * distSq; - double lambdaCoef = forcefield.sc_alpha * pow((1.0 - lambda), forcefield.sc_power); + double lambdaCoef = + forcefield.sc_alpha * pow((1.0 - lambda), forcefield.sc_power); double softDist6 = lambdaCoef * sigma6 + dist6; double softRsq = cbrt(softDist6); @@ -320,8 +314,7 @@ inline double FFParticle::CalcEn(const double distSq, const uint kind1, return en; } -inline double FFParticle::CalcEn(const double distSq, const uint index) const -{ +inline double FFParticle::CalcEn(const double distSq, const uint index) const { double rRat2 = sigmaSq[index] / distSq; double rRat4 = rRat2 * rRat2; double attract = rRat4 * rRat2; @@ -332,61 +325,57 @@ inline double FFParticle::CalcEn(const double distSq, const uint index) const } inline double FFParticle::CalcVir(const double distSq, const uint kind1, - const uint kind2, const double lambda) const -{ - if(forcefield.rCutSq < distSq) + const uint kind2, const double lambda) const { + if (forcefield.rCutSq < distSq) return 0.0; uint index = FlatIndex(kind1, kind2); - if(lambda >= 0.999999) { - //save computation time + if (lambda >= 0.999999) { + // save computation time return CalcVir(distSq, index); } double sigma6 = sigmaSq[index] * sigmaSq[index] * sigmaSq[index]; sigma6 = std::max(sigma6, forcefield.sc_sigma_6); double dist6 = distSq * distSq * distSq; - double lambdaCoef = forcefield.sc_alpha * pow((1.0 - lambda), forcefield.sc_power); + double lambdaCoef = + forcefield.sc_alpha * pow((1.0 - lambda), forcefield.sc_power); double softDist6 = lambdaCoef * sigma6 + dist6; double softRsq = cbrt(softDist6); double correction = distSq / softRsq; - //We need to fix the return value from calcVir + // We need to fix the return value from calcVir double vir = lambda * correction * correction * CalcVir(softRsq, index); return vir; } -inline double FFParticle::CalcVir(const double distSq, const uint index) const -{ +inline double FFParticle::CalcVir(const double distSq, const uint index) const { double rNeg2 = 1.0 / distSq; double rRat2 = rNeg2 * sigmaSq[index]; double rRat4 = rRat2 * rRat2; double attract = rRat4 * rRat2; double n_ij = n[index]; double repulse = pow(rRat2, (n_ij * 0.5)); - //Virial is F.r = -dE/dr * 1/r + // Virial is F.r = -dE/dr * 1/r return epsilon_cn_6[index] * (nOver6[index] * repulse - attract) * rNeg2; } -inline double FFParticle::CalcCoulomb(const double distSq, - const uint kind1, - const uint kind2, - const double qi_qj_Fact, - const double lambda, - const uint b) const -{ - if(forcefield.rCutCoulombSq[b] < distSq) +inline double FFParticle::CalcCoulomb(const double distSq, const uint kind1, + const uint kind2, const double qi_qj_Fact, + const double lambda, const uint b) const { + if (forcefield.rCutCoulombSq[b] < distSq) return 0.0; - if(lambda >= 0.999999) { - //save computation time + if (lambda >= 0.999999) { + // save computation time return CalcCoulomb(distSq, qi_qj_Fact, b); } double en = 0.0; - if(forcefield.sc_coul) { + if (forcefield.sc_coul) { uint index = FlatIndex(kind1, kind2); double sigma6 = sigmaSq[index] * sigmaSq[index] * sigmaSq[index]; sigma6 = std::max(sigma6, forcefield.sc_sigma_6); double dist6 = distSq * distSq * distSq; - double lambdaCoef = forcefield.sc_alpha * pow((1.0 - lambda), forcefield.sc_power); + double lambdaCoef = + forcefield.sc_alpha * pow((1.0 - lambda), forcefield.sc_power); double softDist6 = lambdaCoef * sigma6 + dist6; double softRsq = cbrt(softDist6); en = lambda * CalcCoulomb(softRsq, qi_qj_Fact, b); @@ -398,9 +387,8 @@ inline double FFParticle::CalcCoulomb(const double distSq, inline double FFParticle::CalcCoulomb(const double distSq, const double qi_qj_Fact, - const uint b) const -{ - if(forcefield.ewald) { + const uint b) const { + if (forcefield.ewald) { double dist = sqrt(distSq); double val = forcefield.alpha[b] * dist; return qi_qj_Fact * erfc(val) / dist; @@ -410,31 +398,29 @@ inline double FFParticle::CalcCoulomb(const double distSq, } } -inline double FFParticle::CalcCoulombVir(const double distSq, - const uint kind1, - const uint kind2, - const double qi_qj, - const double lambda, - const uint b) const -{ - if(forcefield.rCutCoulombSq[b] < distSq) +inline double FFParticle::CalcCoulombVir(const double distSq, const uint kind1, + const uint kind2, const double qi_qj, + const double lambda, + const uint b) const { + if (forcefield.rCutCoulombSq[b] < distSq) return 0.0; - if(lambda >= 0.999999) { - //save computation time + if (lambda >= 0.999999) { + // save computation time return CalcCoulombVir(distSq, qi_qj, b); } double vir = 0.0; - if(forcefield.sc_coul) { + if (forcefield.sc_coul) { uint index = FlatIndex(kind1, kind2); double sigma6 = sigmaSq[index] * sigmaSq[index] * sigmaSq[index]; sigma6 = std::max(sigma6, forcefield.sc_sigma_6); double dist6 = distSq * distSq * distSq; - double lambdaCoef = forcefield.sc_alpha * pow((1.0 - lambda), forcefield.sc_power); + double lambdaCoef = + forcefield.sc_alpha * pow((1.0 - lambda), forcefield.sc_power); double softDist6 = lambdaCoef * sigma6 + dist6; double softRsq = cbrt(softDist6); double correction = distSq / softRsq; - //We need to fix the return value from calcVir + // We need to fix the return value from calcVir vir = lambda * correction * correction * CalcCoulombVir(softRsq, qi_qj, b); } else { vir = lambda * CalcCoulombVir(distSq, qi_qj, b); @@ -443,12 +429,12 @@ inline double FFParticle::CalcCoulombVir(const double distSq, } inline double FFParticle::CalcCoulombVir(const double distSq, - const double qi_qj, const uint b) const -{ - if(forcefield.ewald) { + const double qi_qj, + const uint b) const { + if (forcefield.ewald) { double dist = sqrt(distSq); // M_2_SQRTPI is 2/sqrt(PI) - double constValue = forcefield.alpha[b] * M_2_SQRTPI; + double constValue = forcefield.alpha[b] * M_2_SQRTPI; double expConstValue = exp(-1.0 * forcefield.alphaSq[b] * distSq); double temp = 1.0 - erf(forcefield.alpha[b] * dist); return qi_qj * (temp / dist + constValue * expConstValue) / distSq; @@ -459,48 +445,49 @@ inline double FFParticle::CalcCoulombVir(const double distSq, } } -//Calculate the dE/dlambda for vdw energy +// Calculate the dE/dlambda for vdw energy inline double FFParticle::CalcdEndL(const double distSq, const uint kind1, const uint kind2, - const double lambda) const -{ - if(forcefield.rCutSq < distSq) + const double lambda) const { + if (forcefield.rCutSq < distSq) return 0.0; uint index = FlatIndex(kind1, kind2); double sigma6 = sigmaSq[index] * sigmaSq[index] * sigmaSq[index]; sigma6 = std::max(sigma6, forcefield.sc_sigma_6); double dist6 = distSq * distSq * distSq; - double lambdaCoef = forcefield.sc_alpha * pow((1.0 - lambda), forcefield.sc_power); + double lambdaCoef = + forcefield.sc_alpha * pow((1.0 - lambda), forcefield.sc_power); double softDist6 = lambdaCoef * sigma6 + dist6; double softRsq = cbrt(softDist6); double fCoef = lambda * forcefield.sc_alpha * forcefield.sc_power / 6.0; - fCoef *= pow(1.0 - lambda, forcefield.sc_power - 1.0) * sigma6 / (softRsq * softRsq); + fCoef *= pow(1.0 - lambda, forcefield.sc_power - 1.0) * sigma6 / + (softRsq * softRsq); double dhdl = CalcEn(softRsq, index) + fCoef * CalcVir(softRsq, index); return dhdl; } -//Calculate the dE/dlambda for Coulomb energy +// Calculate the dE/dlambda for Coulomb energy inline double FFParticle::CalcCoulombdEndL(const double distSq, - const uint kind1, - const uint kind2, - const double qi_qj_Fact, - const double lambda, uint b) const -{ - if(forcefield.rCutCoulombSq[b] < distSq) + const uint kind1, const uint kind2, + const double qi_qj_Fact, + const double lambda, uint b) const { + if (forcefield.rCutCoulombSq[b] < distSq) return 0.0; double dhdl = 0.0; - if(forcefield.sc_coul) { + if (forcefield.sc_coul) { uint index = FlatIndex(kind1, kind2); double sigma6 = sigmaSq[index] * sigmaSq[index] * sigmaSq[index]; sigma6 = std::max(sigma6, forcefield.sc_sigma_6); double dist6 = distSq * distSq * distSq; - double lambdaCoef = forcefield.sc_alpha * pow((1.0 - lambda), forcefield.sc_power); + double lambdaCoef = + forcefield.sc_alpha * pow((1.0 - lambda), forcefield.sc_power); double softDist6 = lambdaCoef * sigma6 + dist6; double softRsq = cbrt(softDist6); double fCoef = lambda * forcefield.sc_alpha * forcefield.sc_power / 6.0; - fCoef *= pow(1.0 - lambda, forcefield.sc_power - 1.0) * sigma6 / (softRsq * softRsq); + fCoef *= pow(1.0 - lambda, forcefield.sc_power - 1.0) * sigma6 / + (softRsq * softRsq); dhdl = CalcCoulomb(softRsq, qi_qj_Fact, b) + fCoef * CalcCoulombVir(softRsq, qi_qj_Fact, b); } else { diff --git a/src/FFParticle.h b/src/FFParticle.h index 52b2b2d50..9a43d1f91 100644 --- a/src/FFParticle.h +++ b/src/FFParticle.h @@ -1,16 +1,14 @@ -/******************************************************************************* -GPU OPTIMIZED MONTE CARLO (GOMC) 2.70 -Copyright (C) 2018 GOMC Group -A copy of the GNU General Public License can be found in the COPYRIGHT.txt -along with this program, also can be found at . -********************************************************************************/ +/****************************************************************************** +GPU OPTIMIZED MONTE CARLO (GOMC) Copyright (C) GOMC Group +A copy of the MIT License can be found in License.txt with this program or at +. +******************************************************************************/ #ifndef FF_PARTICLE_H #define FF_PARTICLE_H -#include "EnsemblePreprocessor.h" //For "MIE_INT_ONLY" preprocessor. -#include "FFConst.h" //constants related to particles. -#include "Forcefield.h" #include "BasicTypes.h" //for uint +#include "FFConst.h" //constants related to particles. +#include "Forcefield.h" #include "NumLib.h" //For Cb, Sq #include "Setup.h" #ifdef GOMC_CUDA @@ -35,22 +33,20 @@ along with this program, also can be found at . // Vir_lrc = density * 0.5 * 4.0 * 2/3 * cn * pi * eps_ij * sig_ij^3 * // ( n/(n-3) * 3/2 * (sig_ij/rij)^(n-3) - 3*(sig_ij/rij)^3) -namespace ff_setup -{ +namespace ff_setup { class Particle; class NBfix; -} +} // namespace ff_setup class Forcefield; struct FFParticle { public: - FFParticle(Forcefield &ff); virtual ~FFParticle(void); - virtual void Init(ff_setup::Particle const& mie, - ff_setup::NBfix const& nbfix); + virtual void Init(ff_setup::Particle const &mie, + ff_setup::NBfix const &nbfix); double GetEpsilon(const uint i, const uint j) const; double GetEpsilon_1_4(const uint i, const uint j) const; @@ -64,13 +60,12 @@ struct FFParticle { virtual double GetRmax_1_4(const uint i, const uint j) const; // LJ interaction functions - virtual double CalcEn(const double distSq, - const uint kind1, const uint kind2, + virtual double CalcEn(const double distSq, const uint kind1, const uint kind2, const double lambda) const; virtual double CalcVir(const double distSq, const uint kind1, const uint kind2, const double lambda) const; - virtual void CalcAdd_1_4(double& en, const double distSq, - const uint kind1, const uint kind2) const; + virtual void CalcAdd_1_4(double &en, const double distSq, const uint kind1, + const uint kind2) const; // coulomb interaction functions virtual double CalcCoulomb(const double distSq, const uint kind1, @@ -79,36 +74,30 @@ struct FFParticle { virtual double CalcCoulombVir(const double distSq, const uint kind1, const uint kind2, const double qi_qj, const double lambda, uint b) const; - virtual void CalcCoulombAdd_1_4(double& en, const double distSq, + virtual void CalcCoulombAdd_1_4(double &en, const double distSq, const double qi_qj_Fact, const bool NB) const; - //!Returns Energy long-range correction term for a kind pair + //! Returns Energy long-range correction term for a kind pair virtual double EnergyLRC(const uint kind1, const uint kind2) const; - //!Returns Energy long-range correction term for a kind pair + //! Returns Energy long-range correction term for a kind pair virtual double VirialLRC(const uint kind1, const uint kind2) const; + //! Returns impulse pressure correction term for a kind pair + virtual double ImpulsePressureCorrection(const uint kind1, + const uint kind2) const; - //Calculate the dE/dlambda for vdw energy + // Calculate the dE/dlambda for vdw energy virtual double CalcdEndL(const double distSq, const uint kind1, const uint kind2, const double lambda) const; - //Calculate the dE/dlambda for Coulomb energy + // Calculate the dE/dlambda for Coulomb energy virtual double CalcCoulombdEndL(const double distSq, const uint kind1, const uint kind2, const double qi_qj_Fact, const double lambda, uint b) const; - uint NumKinds() const - { - return count; - } - double GetMass(const uint kind) const - { - return mass[kind]; - } + uint NumKinds() const { return count; } + double GetMass(const uint kind) const { return mass[kind]; } #ifdef GOMC_CUDA - VariablesCUDA *getCUDAVars() - { - return varCUDA; - } + VariablesCUDA *getCUDAVars() { return varCUDA; } #endif protected: @@ -118,32 +107,24 @@ struct FFParticle { const uint b) const; virtual double CalcCoulombVir(const double distSq, const double qi_qj, uint b) const; - //Find the index of the pair kind - uint FlatIndex(const uint i, const uint j) const - { - return i + j * count; - } - //Combining sigma, epsilon, and n value for different kind - void Blend(ff_setup::Particle const& mie); - //Use NBFIX to adjust sigma, epsilon, and n value for different kind - void AdjNBfix(ff_setup::NBfix const& nbfix); - //To access rcut and other forcefield data - const Forcefield& forcefield; - - double* mass; + // Find the index of the pair kind + uint FlatIndex(const uint i, const uint j) const { return i + j * count; } + // Combining sigma, epsilon, and n value for different kind + void Blend(ff_setup::Particle const &mie); + // Use NBFIX to adjust sigma, epsilon, and n value for different kind + void AdjNBfix(ff_setup::NBfix const &nbfix); + // To access rcut and other forcefield data + const Forcefield &forcefield; + + double *mass; std::string *nameFirst; std::string *nameSec; - //vars for LJ-LJ pairs -#ifdef MIE_INT_ONLY - uint *n, *n_1_4; -#else + // vars for LJ-LJ pairs double *n, *n_1_4; -#endif - //For LJ eps_cn(en) --> 4eps, eps_cn_6 --> 24eps, eps_cn_n --> 48eps + // For LJ eps_cn(en) --> 4eps, eps_cn_6 --> 24eps, eps_cn_n --> 48eps double *sigmaSq, *sigmaSq_1_4, *epsilon, *epsilon_1_4, *epsilon_cn, - *epsilon_cn_1_4, *epsilon_cn_6, *epsilon_cn_6_1_4, *nOver6, - *nOver6_1_4; + *epsilon_cn_1_4, *epsilon_cn_6, *epsilon_cn_6_1_4, *nOver6, *nOver6_1_4; #ifdef GOMC_CUDA VariablesCUDA *varCUDA; #endif @@ -151,5 +132,4 @@ struct FFParticle { bool exp6; }; - #endif /*FF_PARTICLE_H*/ diff --git a/src/FFSetup.cpp b/src/FFSetup.cpp index bcaa03503..943f966ed 100644 --- a/src/FFSetup.cpp +++ b/src/FFSetup.cpp @@ -1,10 +1,10 @@ -/******************************************************************************* -GPU OPTIMIZED MONTE CARLO (GOMC) 2.70 -Copyright (C) 2018 GOMC Group -A copy of the GNU General Public License can be found in the COPYRIGHT.txt -along with this program, also can be found at . -********************************************************************************/ +/****************************************************************************** +GPU OPTIMIZED MONTE CARLO (GOMC) Copyright (C) GOMC Group +A copy of the MIT License can be found in License.txt with this program or at +. +******************************************************************************/ #include "FFSetup.h" + #include #include @@ -17,12 +17,11 @@ along with this program, also can be found at . // For Exotic style parameter header error checking #include - - +const double EPSILON = 1.0e-4; const uint FFSetup::CHARMM_ALIAS_IDX = 0; const uint FFSetup::EXOTIC_ALIAS_IDX = 1; -const std::string FFSetup::paramFileAlias[] = -{"CHARMM-Style parameter file", "EXOTIC-Style parameter file"}; +const std::string FFSetup::paramFileAlias[] = {"CHARMM-Style parameter file", + "Mie-Style parameter file"}; const double ff_setup::KCAL_PER_MOL_TO_K = 503.21959899; const double ff_setup::RIJ_OVER_2_TO_SIG = 1.7817974362807; const double ff_setup::RIJ_TO_SIG = 0.890898718; @@ -30,142 +29,184 @@ const double ff_setup::RIJ_TO_SIG = 0.890898718; const double ff_setup::Bond::FIXED = 99999999; const double ff_setup::Angle::FIXED = 99999999; -//Map variable names to functions +// Map variable names to functions std::map -FFSetup::SetReadFunctions(const bool isCHARMM) -{ +FFSetup::SetReadFunctions(const bool isCHARMM) { std::map funct; - //From CHARMM style file. + // From CHARMM style file. funct["BOND"] = &bond; funct["BONDS"] = &bond; funct["ANGLE"] = ∠ funct["ANGLES"] = ∠ funct["DIHEDRAL"] = &dih; funct["DIHEDRALS"] = &dih; - funct["IMPROPER"] = &imp; - funct["IMPROPERS"] = &imp; - //Unique to Charmm file + // Unique to Charmm file funct["NONBONDED"] = &mie; funct["NBFIX"] = &nbfix; // Error checking done to ensure isCharmm is true if these are found - //Unique to exotic file + // Unique to exotic file funct["NONBONDED_MIE"] = &mie; funct["NBFIX_MIE"] = &nbfix; // Error checking done to ensure isCharmm is false if these are found + // Not supported but shouldn't break GOMC + funct["IMPROPER"] = &imp; + funct["IMPROPERS"] = &imp; + funct["CMAP"] = &cmap; + funct["HBOND"] = &hbond; + for (sect_it it = funct.begin(); it != funct.end(); ++it) { (dynamic_cast(it->second))->setIsCHARMM(isCHARMM); } return funct; } -void FFSetup::Init(const std::vector & fileName, const bool isCHARMM) -{ +void FFSetup::Init(const std::vector &fileName, + const bool isCHARMM) { sectKind = SetReadFunctions(isCHARMM); std::string currSectName = "", varName = ""; std::string commentChar = "*!"; - std::string commentStr = "REMARK ATOM ATOMS MASS set AEXP REXP HAEX AAEX NBOND " - "CUTNB END CTONN EPS VSWI NBXM INHI"; + std::string commentStr = + "REMARK ATOM ATOMS MASS set AEXP REXP HAEX AAEX NBOND " + "CUTNB END CTONN EPS VSWI NBXM INHI"; - for(int p = 0; p < (int) fileName.size(); p++) { + for (int p = 0; p < (int)fileName.size(); p++) { std::string name = fileName[p].name; - std::map::const_iterator sect, currSect; + std::map::const_iterator sect, + currSect; Reader param(name, - paramFileAlias[isCHARMM ? CHARMM_ALIAS_IDX : EXOTIC_ALIAS_IDX], - true, &commentStr, true, &commentChar); + paramFileAlias[isCHARMM ? CHARMM_ALIAS_IDX : EXOTIC_ALIAS_IDX], + true, &commentStr, true, &commentChar); param.open(); + bool shouldImproperWarn = true; + bool shouldCMapWarn = true; + bool shouldHBondWarn = true; while (param.Read(varName)) { sect = sectKind.find(varName); - if ( sect != sectKind.end() ) { - param.SkipLine(); //Skip rest of line for sect. heading + if (sect != sectKind.end()) { + param.SkipLine(); // Skip rest of line for sect. heading currSectName = varName; - currSect = sect; //Save for later calls. + currSect = sect; // Save for later calls. std::cout << "Reading " << currSectName << " parameters.\n"; + if (shouldImproperWarn && + (currSectName == "IMPROPER" || currSectName == "IMPROPERS")) { + std::cout << "Warning: GOMC does not support IMPROPER!\n"; + shouldImproperWarn = false; + } else if (shouldCMapWarn && currSectName == "CMAP") { + std::cout << "Warning: GOMC does not support CMAP!\n"; + shouldCMapWarn = false; + } else if (shouldHBondWarn && currSectName == "HBOND") { + std::cout << "Warning: GOMC does not support HBond!\n"; + shouldHBondWarn = false; + } if (isCHARMM) { if (hasEnding(currSectName, "MIE")) { - std::cout << "Error: CHARMM-Style parameter is set but EXOTIC-Style parameter header " << currSectName << " was found.\n" - " Either set EXOTIC-Style in config file or change the keyword\n" - " " << currSectName << " to " << currSectName.substr(0, currSectName.size() - 4) << " in the parameter files.\n"; + std::cout << "Error: CHARMM-Style parameter is set but " + "Mie-Style parameter header " + << currSectName + << " was found.\n" + " Either set Mie-Style in config file or " + "change the keyword\n" + " " + << currSectName << " to " + << currSectName.substr(0, currSectName.size() - 4) + << " in the parameter files.\n"; exit(EXIT_FAILURE); } } else { - std::regex nbonded ("NONBONDED"); - std::regex nbfix ("NBFIX"); - if (std::regex_match(currSectName, nbonded) || std::regex_match(currSectName, nbfix)) { - std::cout << "Error: EXOTIC-Style parameter is set but CHARMM-Style parameter header " << currSectName << " was found.\n" - " Either set CHARMM-Style in config file or change the keyword\n" - " " << currSectName << " to " << currSectName.append("_MIE") << " in the parameter files.\n"; + std::regex nbonded("NONBONDED"); + std::regex nbfix("NBFIX"); + if (std::regex_match(currSectName, nbonded) || + std::regex_match(currSectName, nbfix)) { + std::cout << "Error: Mie-Style parameter is set but " + "CHARMM-Style parameter header " + << currSectName + << " was found.\n" + " Either set CHARMM-Style in config file or " + "change the keyword\n" + " " + << currSectName << " to " << currSectName.append("_MIE") + << " in the parameter files.\n"; exit(EXIT_FAILURE); } } - } else - currSect->second->Read(param, varName); + } else { + if (currSectName != "CMAP" && currSectName != "HBOND") + currSect->second->Read(param, varName); + } } param.close(); } - //check if we read nonbonded parameter - if(mie.sigma.size() == 0) { - if(isCHARMM) { - std::cout << "Error: CHARMM-Style parameter is set but EXOTIC-Style parameter file was found.\n" - " Either set EXOTIC-Style in config file or change the keyword\n" - " \"NONBONDED_MIE\" to \"NONBONDED\" in the parameter files.\n"; + // check if we read nonbonded parameter + if (mie.sigma.size() == 0) { + if (isCHARMM) { + std::cout << "Error: CHARMM-Style parameter is set but Mie-Style " + "parameter file was found.\n" + " Either set Mie-Style in config file or change " + "the keyword\n" + " \"NONBONDED_MIE\" to \"NONBONDED\" in the parameter " + "files.\n"; } else { - std::cout << "Error: EXOTIC-Style parameter is set but CHARMM-Style parameter file was found.\n" - " Either set CHARMM-Style in config file or change the keyword\n" - " \"NONBONDED\" to \"NONBONDED_MIE\" in the parameter files.\n"; + std::cout << "Error: Mie-Style parameter is set but CHARMM-Style " + "parameter file was found.\n" + " Either set CHARMM-Style in config file or change " + "the keyword\n" + " \"NONBONDED\" to \"NONBONDED_MIE\" in the parameter " + "files.\n"; } exit(EXIT_FAILURE); } - //Adjust dih names so lookup finds kind indices rather than term counts + // Adjust dih names so lookup finds kind indices rather than term counts dih.clean_names(); } -bool FFSetup::hasEnding (std::string const &fullString, std::string const &ending) -{ +bool FFSetup::hasEnding(std::string const &fullString, + std::string const &ending) { if (fullString.length() >= ending.length()) { - return (0 == fullString.compare (fullString.length() - ending.length(), ending.length(), ending)); + return (0 == fullString.compare(fullString.length() - ending.length(), + ending.length(), ending)); } else { return false; } } -namespace ff_setup -{ +namespace ff_setup { -std::string FFBase::ReadKind(Reader & param, - std::string const& firstKindName) -{ +std::string FFBase::ReadKind(Reader ¶m, std::string const &firstKindName) { std::string merged = firstKindName, tmp; for (uint k = 1; k < numTerms; k++) { param.file >> tmp; merged += tmp; } - if (!multi || - std::find(name.begin(), name.end(), merged) == name.end()) + // Skip duplicates unless we allow multiple entries, such as for dihedrals + if (!multi && std::find(name.begin(), name.end(), merged) != name.end()) { + std::cout << "Warning: Ignoring duplicate entry for " << merged << " in " + << param.getFileName().c_str() << ". Using first entry.\n"; + } + // Might insert duplicates but they will be ignored during execution + if (!multi || std::find(name.begin(), name.end(), merged) == name.end()) name.push_back(merged); return merged; } -std::string FFBase::LoadLine(Reader & param, std::string const& firstVar) -{ +std::string FFBase::LoadLine(Reader ¶m, std::string const &firstVar) { std::string line; ReadKind(param, firstVar); std::getline(param.file, line); return line; } -void Particle::Read(Reader & param, std::string const& firstVar) -{ +void Particle::Read(Reader ¶m, std::string const &firstVar) { double e, s, e_1_4, s_1_4, dummy1, dummy2; - uint expN, expN_1_4; + double expN, expN_1_4; std::stringstream values(LoadLine(param, firstVar)); - if (isCHARMM()) { //if lj + if (isCHARMM()) { // if lj values >> dummy1; } values >> e >> s; @@ -175,15 +216,16 @@ void Particle::Read(Reader & param, std::string const& firstVar) values >> expN; } - if(values.fail()) { - std::cout << "Error: Incomplete Nonbonded parameters were found in parameter file!\n"; + if (values.fail()) { + std::cout << "Error: Incomplete Nonbonded parameters were found in " + "parameter file!\n"; exit(EXIT_FAILURE); } - if (isCHARMM()) { //if lj + if (isCHARMM()) { // if lj values >> dummy2; } - //If undefined in CHARMM, assign 1-4 to full value. + // If undefined in CHARMM, assign 1-4 to full value. values >> e_1_4 >> s_1_4; if (values.fail()) { e_1_4 = e; @@ -193,12 +235,35 @@ void Particle::Read(Reader & param, std::string const& firstVar) if (isCHARMM() || values.fail()) { expN_1_4 = expN; } + + // Reset values and perform error checking for consistency. + // If epsilon = 0 then the sigma and exponent values don't impact the + // computation. But need the exponents to be large enough that the arithmetic + // or geometric mean of any pair > 6.0. See FFParticle::Blend() for underlying + // math. + double smallVal = 1.0e-20; + if (std::fabs(e) < smallVal) { + e = 0.0; + expN = 12.0; // Set to default (LJ) exponent. + } + if (std::fabs(e_1_4) < smallVal) { + e_1_4 = 0.0; + expN_1_4 = 12.0; // Set to default (LJ) exponent. + } + if ((expN - 6.0) < smallVal) { + std::cout << "ERROR: Mie exponent must be > 6!\n"; + exit(EXIT_FAILURE); + } + if ((expN_1_4 - 6.0) < smallVal) { + std::cout << "ERROR: Mie exponent for 1-4 interactions must be > 6!\n"; + exit(EXIT_FAILURE); + } + Add(e, s, expN, e_1_4, s_1_4, expN_1_4); } -void Particle::Add(double e, double s, const uint expN, - double e_1_4, double s_1_4, const uint expN_1_4) -{ +void Particle::Add(double e, double s, const double expN, double e_1_4, + double s_1_4, const double expN_1_4) { if (isCHARMM()) { e *= -1.0; s *= RIJ_OVER_2_TO_SIG; @@ -213,14 +278,9 @@ void Particle::Add(double e, double s, const uint expN, n_1_4.push_back(expN_1_4); } -void NBfix::Read(Reader & param, std::string const& firstVar) -{ +void NBfix::Read(Reader ¶m, std::string const &firstVar) { double e, s, e_1_4, s_1_4; -#ifdef MIE_INT_ONLY - uint expN, expN_1_4; -#else double expN, expN_1_4; -#endif std::stringstream values(LoadLine(param, firstVar)); values >> e >> s; @@ -230,8 +290,9 @@ void NBfix::Read(Reader & param, std::string const& firstVar) values >> expN; } - if(values.fail()) { - std::cout << "Error: Incomplete NBfix parameters were found in parameter file!\n"; + if (values.fail()) { + std::cout + << "Error: Incomplete NBfix parameters were found in parameter file!\n"; exit(EXIT_FAILURE); } @@ -247,20 +308,8 @@ void NBfix::Read(Reader & param, std::string const& firstVar) Add(e, s, expN, e_1_4, s_1_4, expN_1_4); } -void NBfix::Add(double e, double s, -#ifdef MIE_INT_ONLY - const uint expN, -#else - const double expN, -#endif - double e_1_4, double s_1_4, -#ifdef MIE_INT_ONLY - const uint expN_1_4 -#else - const double expN_1_4 -#endif - ) -{ +void NBfix::Add(double e, double s, const double expN, double e_1_4, + double s_1_4, const double expN_1_4) { if (isCHARMM()) { e *= -1.0; s *= RIJ_TO_SIG; @@ -273,35 +322,33 @@ void NBfix::Add(double e, double s, epsilon_1_4.push_back(EnConvIfCHARMM(e_1_4)); sigma_1_4.push_back(s_1_4); n_1_4.push_back(expN_1_4); - } -void Bond::Read(Reader & param, std::string const& firstVar) -{ +void Bond::Read(Reader ¶m, std::string const &firstVar) { double coeff, def; ReadKind(param, firstVar); param.file >> coeff >> def; - if(!param.file.good()) { - std::cout << "Error: Incomplete Bond parameters were found in parameter file!\n"; + if (!param.file.good()) { + std::cout + << "Error: Incomplete Bond parameters were found in parameter file!\n"; exit(EXIT_FAILURE); } Add(coeff, def); } -void Bond::Add(const double coeff, const double def) -{ +void Bond::Add(const double coeff, const double def) { fixed.push_back(coeff > FIXED); Kb.push_back(EnConvIfCHARMM(coeff)); b0.push_back(def); } -void Angle::Read(Reader & param, std::string const& firstVar) -{ +void Angle::Read(Reader ¶m, std::string const &firstVar) { double coeff, def, coeffUB, defUB; bool hsUB; std::stringstream values(LoadLine(param, firstVar)); values >> coeff >> def; - if(values.fail()) { - std::cout << "Error: Incomplete Angle parameters were found in parameter file!\n"; + if (values.fail()) { + std::cout + << "Error: Incomplete Angle parameters were found in parameter file!\n"; exit(EXIT_FAILURE); } values >> coeffUB >> defUB; @@ -310,8 +357,7 @@ void Angle::Read(Reader & param, std::string const& firstVar) Add(coeff, def, hsUB, coeffUB, defUB); } void Angle::Add(const double coeff, const double def, const bool hsUB, - const double coeffUB, const double defUB) -{ + const double coeffUB, const double defUB) { fixed.push_back(coeff > FIXED); Ktheta.push_back(EnConvIfCHARMM(coeff)); theta0.push_back(geom::DegToRad(def)); @@ -325,105 +371,172 @@ void Angle::Add(const double coeff, const double def, const bool hsUB, } } -void Dihedral::Read(Reader & param, std::string const& firstVar) -{ +void Dihedral::Read(Reader ¶m, std::string const &firstVar) { double coeff, def; uint index; std::string merged = ReadKind(param, firstVar); param.file >> coeff >> index >> def; - if(!param.file.good()) { - std::cout << "Error: Incomplete Dihedral parameters were found in parameter file!\n"; + if (!param.file.good()) { + std::cout << "Error: Incomplete Dihedral parameters were found in " + "parameter file!\n"; exit(EXIT_FAILURE); } - if(index == 0) { - //set phase shift for n=0 to 90 degree + if (index == 0) { + // set phase shift for n=0 to 90 degree // We will have C0 = Kchi (1 + cos(0 * phi + 90)) = Kchi + // this avoids double counting the C0 (constant offset) term, which is used + // in force fields like TraPPE def = 90.00; } - Add(merged, coeff, index, def); + Add(param.getFileName(), merged, coeff, index, def); last = merged; } -void Dihedral::Add(std::string const& merged, - const double coeff, const uint index, const double def) -{ +void Dihedral::Add(const std::string &fileName, const std::string &merged, + const double coeff, const uint index, const double def) { + // Check for (and skip) duplicate periodicities for the same dihedral + // Generate an error and terminate if the duplicate dihedrals have different + // parameters + auto Kchi_it = Kchi[merged].begin(); + auto delta_it = delta[merged].begin(); + for (auto it = n[merged].begin(); it != n[merged].end(); ++it) { + // Found a duplicate dihedral + if (*it == index) { + if (std::fabs(*Kchi_it - EnConvIfCHARMM(coeff)) > EPSILON || + std::fabs(*delta_it - geom::DegToRad(def)) > EPSILON) { + std::cout << "Error: Inconsistent dihedral parameters were found in " + << fileName.c_str() << " for dihedral " << merged + << " with periodicity " << index << "!\n"; + exit(EXIT_FAILURE); + } else { + std::cout << "Warning: Ignoring duplicate periodicity of " << index + << " for dihedral " << merged << " in " << fileName.c_str() + << ".\n"; + return; + } + } + Kchi_it++; + delta_it++; + } ++countTerms; Kchi[merged].push_back(EnConvIfCHARMM(coeff)); n[merged].push_back(index); delta[merged].push_back(geom::DegToRad(def)); } -void Improper::Read(Reader & param, std::string const& firstVar) -{ +void Improper::Read(Reader ¶m, std::string const &firstVar) { double coeff, def; + uint index; std::string merged = ReadKind(param, firstVar); - //If new value - if (validname(merged) == true) { - std::cout << "Warning: GOMC does not support IMPROPER!\n"; - param.file >> coeff >> def; - if(!param.file.good()) { - std::cout << "Error: Incomplete Improper parameters was found in parameter file!\n"; + // If new value + if (validname(merged)) { + param.file >> coeff >> index >> def; + if (!param.file.good()) { + std::cout << "Error: Incomplete Improper parameters was found in " + "parameter file!\n"; exit(EXIT_FAILURE); } Add(coeff, def); } } -void Improper::Add(const double coeff, const double def) -{ +void Improper::Add(const double coeff, const double def) { + Komega.push_back(EnConvIfCHARMM(coeff)); + omega0.push_back(def); +} + +// Currently dummy method, exact same as improper +void CMap::Read(Reader ¶m, std::string const &firstVar) { + double coeff, def; + uint index; + std::string merged = ReadKind(param, firstVar); + // If new value + if (validname(merged)) { + param.file >> coeff >> index >> def; + if (!param.file.good()) { + std::cout << "Error: Incomplete Improper parameters was found in " + "parameter file!\n"; + exit(EXIT_FAILURE); + } + Add(coeff, def); + } +} +// Currently dummy method, exactly the same as improper +void CMap::Add(const double coeff, const double def) { + Komega.push_back(EnConvIfCHARMM(coeff)); + omega0.push_back(def); +} + +// Currently dummy method, exactly the same as improper +void HBond::Read(Reader ¶m, std::string const &firstVar) { + double coeff, def; + uint index; + std::string merged = ReadKind(param, firstVar); + // If new value + if (validname(merged)) { + param.file >> coeff >> index >> def; + if (!param.file.good()) { + std::cout << "Error: Incomplete Improper parameters was found in " + "parameter file!\n"; + exit(EXIT_FAILURE); + } + Add(coeff, def); + } +} + +// Currently dummy method, exact same as improper +void HBond::Add(const double coeff, const double def) { Komega.push_back(EnConvIfCHARMM(coeff)); omega0.push_back(def); } #ifndef NDEBUG -void Particle::PrintBrief() -{ +void Particle::PrintBrief() { std::cout << "\tSigma\t\tEpsilon\t\tN\n"; std::cout << "#Read\t" << sigma.size() << '\t' << '\t' << epsilon.size() << "\t\t" << n.size() << '\n'; - std::cout << "Avg.\t" << - std::accumulate(sigma.begin(), sigma.end(), 0.0) / sigma.size() - << "\t\t" << - std::accumulate(epsilon.begin(), epsilon.end(), 0.0) / epsilon.size() - << "\t\t" << - std::accumulate(n.begin(), n.end(), 0.0) / n.size() << "\n\n"; + std::cout << "Avg.\t" + << std::accumulate(sigma.begin(), sigma.end(), 0.0) / sigma.size() + << "\t\t" + << std::accumulate(epsilon.begin(), epsilon.end(), 0.0) / + epsilon.size() + << "\t\t" << std::accumulate(n.begin(), n.end(), 0.0) / n.size() + << "\n\n"; } -void Bond::PrintBrief() -{ +void Bond::PrintBrief() { std::cout << "\tKb\t\tb0\n"; std::cout << "#Read\t" << Kb.size() << '\t' << '\t' << b0.size() << '\n'; - std::cout << "Avg.\t" << - std::accumulate(Kb.begin(), Kb.end(), 0.0) / Kb.size() << "\t" << - std::accumulate(b0.begin(), b0.end(), 0.0) / b0.size() << "\n\n"; + std::cout << "Avg.\t" + << std::accumulate(Kb.begin(), Kb.end(), 0.0) / Kb.size() << "\t" + << std::accumulate(b0.begin(), b0.end(), 0.0) / b0.size() << "\n\n"; } -void Angle::PrintBrief() -{ +void Angle::PrintBrief() { std::cout << "\tKtheta\t\ttheta0\n"; - std::cout << "#Read\t" << Ktheta.size() << '\t' << '\t' - << theta0.size() << '\n'; - std::cout << "Avg.\t" << - std::accumulate(Ktheta.begin(), Ktheta.end(), 0.0) / Ktheta.size() - << "\t\t" << - std::accumulate(theta0.begin(), theta0.end(), 0.0) / theta0.size() + std::cout << "#Read\t" << Ktheta.size() << '\t' << '\t' << theta0.size() + << '\n'; + std::cout << "Avg.\t" + << std::accumulate(Ktheta.begin(), Ktheta.end(), 0.0) / + Ktheta.size() + << "\t\t" + << std::accumulate(theta0.begin(), theta0.end(), 0.0) / + theta0.size() << "\n\n"; } -void Dihedral::PrintBrief() -{ - std::cout << name.size() << " dihedrals.\n"; -} +void Dihedral::PrintBrief() { std::cout << name.size() << " dihedrals.\n"; } -void Improper::PrintBrief() -{ +void Improper::PrintBrief() { std::cout << "\tKomega\t\tomega0\n"; - std::cout << "#Read\t" << Komega.size() << '\t' << '\t' - << omega0.size() << '\n'; - std::cout << "Avg.\t" << - std::accumulate(Komega.begin(), - Komega.end(), 0.0) / Komega.size() << "\t" << - std::accumulate(omega0.begin(), - omega0.end(), 0.0) / omega0.size() << "\n\n"; + std::cout << "#Read\t" << Komega.size() << '\t' << '\t' << omega0.size() + << '\n'; + std::cout << "Avg.\t" + << std::accumulate(Komega.begin(), Komega.end(), 0.0) / + Komega.size() + << "\t" + << std::accumulate(omega0.begin(), omega0.end(), 0.0) / + omega0.size() + << "\n\n"; } #endif -} //end namespace ff_setup +} // end namespace ff_setup diff --git a/src/FFSetup.h b/src/FFSetup.h index 07d43c2f0..b7b193cb6 100644 --- a/src/FFSetup.h +++ b/src/FFSetup.h @@ -1,266 +1,184 @@ -/******************************************************************************* -GPU OPTIMIZED MONTE CARLO (GOMC) 2.70 -Copyright (C) 2018 GOMC Group -A copy of the GNU General Public License can be found in the COPYRIGHT.txt -along with this program, also can be found at . -********************************************************************************/ +/****************************************************************************** +GPU OPTIMIZED MONTE CARLO (GOMC) Copyright (C) GOMC Group +A copy of the MIT License can be found in License.txt with this program or at +. +******************************************************************************/ #ifndef FF_SETUP_H #define FF_SETUP_H -#include //for var names, etc. #include //for function handle storage. -#include #include +#include //for var names, etc. +#include +#include "BasicTypes.h" //for uint +#include "ConfigSetup.h" //for access to structure +#include "FFConst.h" //for forcefield constants #include "InputAbstracts.h" //For readable base, etc. -#include "Reader.h" //For Reader object -#include "FFConst.h" //for forcefield constants -#include "BasicTypes.h" //for uint #include "InputFileReader.h" -#include "ConfigSetup.h" //for access to structure +#include "Reader.h" //For Reader object -namespace config_setup -{ - struct FileName; +namespace config_setup { +struct FileName; } -namespace ff_setup -{ -extern const double KCAL_PER_MOL_TO_K; //503.21959899; -extern const double RIJ_OVER_2_TO_SIG; //1.7817974362807; -extern const double RIJ_TO_SIG; //0.890898718 +namespace ff_setup { +extern const double KCAL_PER_MOL_TO_K; // 503.21959899; +extern const double RIJ_OVER_2_TO_SIG; // 1.7817974362807; +extern const double RIJ_TO_SIG; // 0.890898718 -class FFBase : public SearchableBase -{ +class FFBase : public SearchableBase { public: - explicit FFBase(uint terms) : SearchableBase(terms), numTerms(terms), - multi(false) {} - FFBase(uint terms, const bool mult) : SearchableBase(terms), - numTerms(terms), multi(mult) {} - void setIsCHARMM(const bool isCHRM) - { - CHARMM = isCHRM; - } - bool isCHARMM(void) const - { - return CHARMM; - } - std::string ReadKind(Reader & param, std::string const& firstKindName); - std::vector & getnamelist() - { - return name; - } + explicit FFBase(uint terms) + : SearchableBase(terms), numTerms(terms), multi(false) {} + FFBase(uint terms, const bool mult) + : SearchableBase(terms), numTerms(terms), multi(mult) {} + void setIsCHARMM(const bool isCHRM) { CHARMM = isCHRM; } + bool isCHARMM(void) const { return CHARMM; } + std::string ReadKind(Reader ¶m, std::string const &firstKindName); + std::vector &getnamelist() { return name; } - bool validname(std::string & merged) - { + bool validname(const std::string &merged) const { return (std::count(name.begin(), name.end(), merged) > 0); } - std::string getname(const uint i) const - { - return name[i]; - } - size_t getnamecnt() const - { - return name.size(); - } - void clean_names() - { + std::string getname(const uint i) const { return name[i]; } + size_t getnamecnt() const { return name.size(); } + void clean_names() { std::vector::iterator newEnd; newEnd = std::unique(name.begin(), name.end()); name.erase(newEnd, name.end()); } - double EnConvIfCHARMM(double val) const - { + double EnConvIfCHARMM(double val) const { if (CHARMM) { val *= KCAL_PER_MOL_TO_K; } return val; } - std::string LoadLine(Reader & param, std::string const& firstVar); + std::string LoadLine(Reader ¶m, std::string const &firstVar); -// private: + // private: std::vector name; uint numTerms; bool multi; + private: bool CHARMM; }; -class Particle : public ReadableBaseWithFirst, public FFBase -{ +class Particle : public ReadableBaseWithFirst, public FFBase { public: Particle(void) : FFBase(1) {} - virtual void Read(Reader & param, std::string const& firstVar); - void Add(double e, double s, const uint expN, - double e_1_4, double s_1_4, const uint expN_1_4); + virtual void Read(Reader ¶m, std::string const &firstVar); + void Add(double e, double s, const double expN, double e_1_4, double s_1_4, + const double expN_1_4); #ifndef NDEBUG void PrintBrief(); #endif -// private: + // private: std::vector sigma, epsilon, sigma_1_4, epsilon_1_4; - std::vector n, n_1_4; - + std::vector n, n_1_4; }; -class NBfix : public ReadableBaseWithFirst, public FFBase -{ +class NBfix : public ReadableBaseWithFirst, public FFBase { public: NBfix() : FFBase(2) {} - virtual void Read(Reader & param, std::string const& firstVar); - void Add(double e, double s, -#ifdef MIE_INT_ONLY - const uint expN, -#else - const double expN, -#endif - double e_1_4, double s_1_4, -#ifdef MIE_INT_ONLY - const uint expN_1_4 -#else - const double expN_1_4 -#endif - ); -// private: + virtual void Read(Reader ¶m, std::string const &firstVar); + void Add(double e, double s, const double expN, double e_1_4, double s_1_4, + const double expN_1_4); + // private: std::vector sigma, epsilon, sigma_1_4, epsilon_1_4; -#ifdef MIE_INT_ONLY - std::vector n, n_1_4; -#else std::vector n, n_1_4; -#endif }; - -class Bond : public ReadableBaseWithFirst, public FFBase -{ +class Bond : public ReadableBaseWithFirst, public FFBase { public: Bond() : FFBase(2) {} - virtual void Read(Reader & param, std::string const& firstVar); + virtual void Read(Reader ¶m, std::string const &firstVar); void Add(const double coeff, const double def); - double *CopyKb() const - { - return vect::transfer(Kb); - } - double *Copyb0() const - { - return vect::transfer(b0); - } - bool * Copyfixed() const - { - return vect::transfer(fixed); - } - size_t getKbcnt() const - { - return Kb.size(); - } - double GetKb(uint i) const - { - return Kb[i]; - } - double Getb0(uint i) const - { - return b0[i]; - } + double *CopyKb() const { return vect::transfer(Kb); } + double *Copyb0() const { return vect::transfer(b0); } + bool *Copyfixed() const { return vect::transfer(fixed); } + size_t getKbcnt() const { return Kb.size(); } + double GetKb(uint i) const { return Kb[i]; } + double Getb0(uint i) const { return b0[i]; } #ifndef NDEBUG void PrintBrief(); #endif private: static const double FIXED; std::vector Kb, b0; - //XXX This is not a real vector - //XXX Do not use with std algorithms, they are not required to work + // XXX This is not a real vector + // XXX Do not use with std algorithms, they are not required to work std::vector fixed; }; -class Angle : public ReadableBaseWithFirst, public FFBase -{ +class Angle : public ReadableBaseWithFirst, public FFBase { public: Angle() : FFBase(3) {} - virtual void Read(Reader & param, std::string const& firstVar); + virtual void Read(Reader ¶m, std::string const &firstVar); void Add(const double coeff, const double def, const bool hsUB, const double coeffUB, const double defUB); - double *CopyKtheta() const - { - return vect::transfer(Ktheta); - } - bool * Copyfixed() const - { - return vect::transfer(fixed); - } - double *Copytheta0() const - { - return vect::transfer(theta0); - } - size_t getKthetacnt() const - { - return Ktheta.size(); - } - double GetKtheta(uint i) const - { - return Ktheta[i]; - } - double Gettheta0(uint i) const - { - return theta0[i]; - } + double *CopyKtheta() const { return vect::transfer(Ktheta); } + bool *Copyfixed() const { return vect::transfer(fixed); } + double *Copytheta0() const { return vect::transfer(theta0); } + size_t getKthetacnt() const { return Ktheta.size(); } + double GetKtheta(uint i) const { return Ktheta[i]; } + double Gettheta0(uint i) const { return theta0[i]; } #ifndef NDEBUG void PrintBrief(); #endif private: static const double FIXED; std::vector Ktheta, theta0, Kub, bUB0; - //XXX This is not a real vector - //XXX Do not use with std algorithms, they are not required to work + // XXX This is not a real vector + // XXX Do not use with std algorithms, they are not required to work std::vector hasUB; std::vector fixed; }; -class Dihedral : public ReadableBaseWithFirst, public FFBase -{ +class Dihedral : public ReadableBaseWithFirst, public FFBase { public: Dihedral(void) : FFBase(4, true), last(""), countTerms(0) {} - virtual void Read(Reader & param, std::string const& firstVar); - void Add(std::string const& merged, + virtual void Read(Reader ¶m, std::string const &firstVar); + void Add(const std::string &fileName, const std::string &merged, const double coeff, const uint index, const double def); - uint getTerms() const - { - return countTerms; - } - uint append(std::string & s, double * Kchi_in, double * delta_in, uint * n_in, uint count) const - { - std::map >::const_iterator itUInt = n.find(s); + uint getTerms() const { return countTerms; } + uint append(std::string &s, double *Kchi_in, double *delta_in, uint *n_in, + uint count) const { + std::map>::const_iterator itUInt = n.find(s); std::copy(itUInt->second.begin(), itUInt->second.end(), n_in + count); - std::map >::const_iterator itDbl = Kchi.find(s); + std::map>::const_iterator itDbl = + Kchi.find(s); std::copy(itDbl->second.begin(), itDbl->second.end(), Kchi_in + count); itDbl = delta.find(s); std::copy(itDbl->second.begin(), itDbl->second.end(), delta_in + count); return itDbl->second.size(); } - uint GetSizeDih(std::string s) const - { - std::map< std::string, std::vector >::const_iterator it = Kchi.find(s); + uint GetSizeDih(std::string s) const { + std::map>::const_iterator it = + Kchi.find(s); return it->second.size(); } - double GetKchi(std::string s, uint pos) const - { - std::map< std::string, std::vector >::const_iterator it = Kchi.find(s); + double GetKchi(std::string s, uint pos) const { + std::map>::const_iterator it = + Kchi.find(s); return it->second[pos]; } - double Getdelta(std::string s, uint pos) const - { - std::map< std::string, std::vector >::const_iterator it = delta.find(s); + double Getdelta(std::string s, uint pos) const { + std::map>::const_iterator it = + delta.find(s); return it->second[pos]; } - uint Getn(std::string s, uint pos) const - { - std::map< std::string, std::vector >::const_iterator it = n.find(s); + uint Getn(std::string s, uint pos) const { + std::map>::const_iterator it = n.find(s); return it->second[pos]; } @@ -268,17 +186,28 @@ class Dihedral : public ReadableBaseWithFirst, public FFBase void PrintBrief(); #endif private: - std::map< std::string, std::vector > Kchi, delta; - std::map< std::string, std::vector > n; + std::map> Kchi, delta; + std::map> n; std::string last; uint countTerms; }; -class Improper : public ReadableBaseWithFirst, public FFBase -{ +class Improper : public ReadableBaseWithFirst, public FFBase { public: Improper() : FFBase(4) {} - virtual void Read(Reader & param, std::string const& firstVar); + virtual void Read(Reader ¶m, std::string const &firstVar); + void Add(const double coeff, const double def); +#ifndef NDEBUG + void PrintBrief(); +#endif +private: + std::vector Komega, omega0; +}; + +class CMap : public ReadableBaseWithFirst, public FFBase { +public: + CMap() : FFBase(4) {} + virtual void Read(Reader ¶m, std::string const &firstVar); void Add(const double coeff, const double def); #ifndef NDEBUG void PrintBrief(); @@ -286,13 +215,25 @@ class Improper : public ReadableBaseWithFirst, public FFBase private: std::vector Komega, omega0; }; -} -class FFSetup -{ +class HBond : public ReadableBaseWithFirst, public FFBase { +public: + HBond() : FFBase(4) {} + virtual void Read(Reader ¶m, std::string const &firstVar); + void Add(const double coeff, const double def); +#ifndef NDEBUG + void PrintBrief(); +#endif +private: + std::vector Komega, omega0; +}; +} // namespace ff_setup + +class FFSetup { public: FFSetup(void) {} - void Init(const std::vector &fileName, const bool isCHARMM); + void Init(const std::vector &fileName, + const bool isCHARMM); ff_setup::Particle mie; ff_setup::NBfix nbfix; @@ -300,19 +241,19 @@ class FFSetup ff_setup::Angle angle; ff_setup::Dihedral dih; ff_setup::Improper imp; + ff_setup::CMap cmap; + ff_setup::HBond hbond; private: - //Map variable names to functions + // Map variable names to functions std::map sectKind; typedef std::map::iterator sect_it; - std::map SetReadFunctions - (const bool isCHARMM); + std::map + SetReadFunctions(const bool isCHARMM); static const std::string paramFileAlias[]; static const uint CHARMM_ALIAS_IDX; static const uint EXOTIC_ALIAS_IDX; - bool hasEnding (std::string const &fullString, std::string const &ending); - + bool hasEnding(std::string const &fullString, std::string const &ending); }; - #endif /*FF_SETUP_H*/ diff --git a/src/FFShift.h b/src/FFShift.h index 6fd1e9f8d..3e773ab5e 100644 --- a/src/FFShift.h +++ b/src/FFShift.h @@ -1,17 +1,15 @@ -/******************************************************************************* -GPU OPTIMIZED MONTE CARLO (GOMC) 2.70 -Copyright (C) 2018 GOMC Group -A copy of the GNU General Public License can be found in the COPYRIGHT.txt -along with this program, also can be found at . -********************************************************************************/ +/****************************************************************************** +GPU OPTIMIZED MONTE CARLO (GOMC) Copyright (C) GOMC Group +A copy of the MIT License can be found in License.txt with this program or at +. +******************************************************************************/ #ifndef FF_SHIFT_H #define FF_SHIFT_H -#include "EnsemblePreprocessor.h" //For "MIE_INT_ONLY" preprocessor. -#include "FFConst.h" //constants related to particles. #include "BasicTypes.h" //for uint -#include "NumLib.h" //For Cb, Sq +#include "FFConst.h" //constants related to particles. #include "FFParticle.h" +#include "NumLib.h" //For Cb, Sq ////////////////////////////////////////////////////////////////////// ////////////////////////// LJ Shift Style //////////////////////////// @@ -28,26 +26,24 @@ along with this program, also can be found at . // Eelect = qi * qj * (1/r - 1/rcut) // Welect = qi * qj * 1/rij^3 - struct FF_SHIFT : public FFParticle { public: - FF_SHIFT(Forcefield &ff) : FFParticle(ff), shiftConst(NULL), shiftConst_1_4(NULL) {} - virtual ~FF_SHIFT() - { + FF_SHIFT(Forcefield &ff) + : FFParticle(ff), shiftConst(NULL), shiftConst_1_4(NULL) {} + virtual ~FF_SHIFT() { delete[] shiftConst; delete[] shiftConst_1_4; } - virtual void Init(ff_setup::Particle const& mie, - ff_setup::NBfix const& nbfix); + virtual void Init(ff_setup::Particle const &mie, + ff_setup::NBfix const &nbfix); - virtual double CalcEn(const double distSq, - const uint kind1, const uint kind2, + virtual double CalcEn(const double distSq, const uint kind1, const uint kind2, const double lambda) const; virtual double CalcVir(const double distSq, const uint kind1, const uint kind2, const double lambda) const; - virtual void CalcAdd_1_4(double& en, const double distSq, - const uint kind1, const uint kind2) const; + virtual void CalcAdd_1_4(double &en, const double distSq, const uint kind1, + const uint kind2) const; // coulomb interaction functions virtual double CalcCoulomb(const double distSq, const uint kind1, @@ -56,26 +52,27 @@ struct FF_SHIFT : public FFParticle { virtual double CalcCoulombVir(const double distSq, const uint kind1, const uint kind2, const double qi_qj, const double lambda, const uint b) const; - virtual void CalcCoulombAdd_1_4(double& en, const double distSq, - const double qi_qj_Fact, - const bool NB) const; + virtual void CalcCoulombAdd_1_4(double &en, const double distSq, + const double qi_qj_Fact, const bool NB) const; - //!Returns Ezero, no energy correction - virtual double EnergyLRC(const uint kind1, const uint kind2) const - { + //! Returns Ezero, no energy correction + virtual double EnergyLRC(const uint kind1, const uint kind2) const { return 0.0; } //!!Returns Ezero, no virial correction - virtual double VirialLRC(const uint kind1, const uint kind2) const - { + virtual double VirialLRC(const uint kind1, const uint kind2) const { + return 0.0; + } + //! Returns zero for impulse pressure correction term for a kind pair + virtual double ImpulsePressureCorrection(const uint kind1, + const uint kind2) const { return 0.0; } - //Calculate the dE/dlambda for vdw energy + // Calculate the dE/dlambda for vdw energy virtual double CalcdEndL(const double distSq, const uint kind1, - const uint kind2, const - double lambda) const; - //Calculate the dE/dlambda for Coulomb energy + const uint kind2, const double lambda) const; + // Calculate the dE/dlambda for Coulomb energy virtual double CalcCoulombdEndL(const double distSq, const uint kind1, const uint kind2, const double qi_qj_Fact, const double lambda, uint b) const; @@ -89,91 +86,77 @@ struct FF_SHIFT : public FFParticle { uint b) const; double *shiftConst, *shiftConst_1_4; - }; -inline void FF_SHIFT::Init(ff_setup::Particle const& mie, - ff_setup::NBfix const& nbfix) -{ - //Initialize sigma and epsilon +inline void FF_SHIFT::Init(ff_setup::Particle const &mie, + ff_setup::NBfix const &nbfix) { + // Initialize sigma and epsilon FFParticle::Init(mie, nbfix); uint size = num::Sq(count); - //allocate memory - shiftConst = new double [size]; - shiftConst_1_4 = new double [size]; - //calculate shift constant - for(uint i = 0; i < count; ++i) { - for(uint j = 0; j < count; ++j) { + // allocate memory + shiftConst = new double[size]; + shiftConst_1_4 = new double[size]; + // calculate shift constant + for (uint i = 0; i < count; ++i) { + for (uint j = 0; j < count; ++j) { uint idx = FlatIndex(i, j); double rRat2 = sigmaSq[idx] / forcefield.rCutSq; double rRat4 = rRat2 * rRat2; double attract = rRat4 * rRat2; - //for 1-4 interaction + // for 1-4 interaction double rRat2_1_4 = sigmaSq_1_4[idx] / forcefield.rCutSq; double rRat4_1_4 = rRat2_1_4 * rRat2_1_4; double attract_1_4 = rRat4_1_4 * rRat2_1_4; double repulse = pow(sqrt(rRat2), n[idx]); double repulse_1_4 = pow(sqrt(rRat2_1_4), n_1_4[idx]); - shiftConst[idx] = epsilon_cn[idx] * (repulse - attract); - shiftConst_1_4[idx] = epsilon_cn_1_4[idx] * - (repulse_1_4 - attract_1_4); - + shiftConst[idx] = epsilon_cn[idx] * (repulse - attract); + shiftConst_1_4[idx] = epsilon_cn_1_4[idx] * (repulse_1_4 - attract_1_4); } } } - -inline void FF_SHIFT::CalcAdd_1_4(double& en, const double distSq, - const uint kind1, const uint kind2) const -{ - if(forcefield.rCutSq < distSq) +inline void FF_SHIFT::CalcAdd_1_4(double &en, const double distSq, + const uint kind1, const uint kind2) const { + if (forcefield.rCutSq < distSq) return; uint index = FlatIndex(kind1, kind2); double rRat2 = sigmaSq_1_4[index] / distSq; - double rRat4 = rRat2 * rRat2; - double attract = rRat4 * rRat2; -#ifdef MIE_INT_ONLY - uint n_ij = n_1_4[index]; - double repulse = num::POW(rRat2, rRat4, attract, n_ij); -#else - double n_ij = n_1_4[index]; - double repulse = pow(sqrt(rRat2), n_ij); -#endif + double attract = rRat2 * rRat2 * rRat2; + double repulse = pow(sqrt(rRat2), n_1_4[index]); en += (epsilon_cn_1_4[index] * (repulse - attract) - shiftConst_1_4[index]); } -inline void FF_SHIFT::CalcCoulombAdd_1_4(double& en, const double distSq, - const double qi_qj_Fact, - const bool NB) const -{ - if(forcefield.rCutSq < distSq) +inline void FF_SHIFT::CalcCoulombAdd_1_4(double &en, const double distSq, + const double qi_qj_Fact, + const bool NB) const { + if (forcefield.rCutSq < distSq) return; double dist = sqrt(distSq); - if(NB) + if (NB) en += qi_qj_Fact / dist; else en += qi_qj_Fact * forcefield.scaling_14 / dist; } inline double FF_SHIFT::CalcEn(const double distSq, const uint kind1, - const uint kind2, const double lambda) const -{ - if(forcefield.rCutSq < distSq) + const uint kind2, const double lambda) const { + if (forcefield.rCutSq < distSq) return 0.0; uint index = FlatIndex(kind1, kind2); - if(lambda >= 0.999999) { - //save computation time + if (lambda >= 0.999999) { + // save computation time return CalcEn(distSq, index); } double sigma6 = sigmaSq[index] * sigmaSq[index] * sigmaSq[index]; sigma6 = std::max(sigma6, forcefield.sc_sigma_6); double dist6 = distSq * distSq * distSq; - double lambdaCoef = forcefield.sc_alpha * pow((1.0 - lambda), forcefield.sc_power); + double lambdaCoef = + forcefield.sc_alpha * pow((1.0 - lambda), forcefield.sc_power); double softDist6 = lambdaCoef * sigma6 + dist6; double softRsq = cbrt(softDist6); @@ -181,8 +164,7 @@ inline double FF_SHIFT::CalcEn(const double distSq, const uint kind1, return en; } -inline double FF_SHIFT::CalcEn(const double distSq, const uint index) const -{ +inline double FF_SHIFT::CalcEn(const double distSq, const uint index) const { double rRat2 = sigmaSq[index] / distSq; double rRat4 = rRat2 * rRat2; double attract = rRat4 * rRat2; @@ -193,30 +175,29 @@ inline double FF_SHIFT::CalcEn(const double distSq, const uint index) const } inline double FF_SHIFT::CalcVir(const double distSq, const uint kind1, - const uint kind2, const double lambda) const -{ - if(forcefield.rCutSq < distSq) + const uint kind2, const double lambda) const { + if (forcefield.rCutSq < distSq) return 0.0; uint index = FlatIndex(kind1, kind2); - if(lambda >= 0.999999) { - //save computation time + if (lambda >= 0.999999) { + // save computation time return CalcVir(distSq, index); } double sigma6 = sigmaSq[index] * sigmaSq[index] * sigmaSq[index]; sigma6 = std::max(sigma6, forcefield.sc_sigma_6); double dist6 = distSq * distSq * distSq; - double lambdaCoef = forcefield.sc_alpha * pow((1.0 - lambda), forcefield.sc_power); + double lambdaCoef = + forcefield.sc_alpha * pow((1.0 - lambda), forcefield.sc_power); double softDist6 = lambdaCoef * sigma6 + dist6; double softRsq = cbrt(softDist6); double correction = distSq / softRsq; - //We need to fix the return value from calcVir + // We need to fix the return value from calcVir double vir = lambda * correction * correction * CalcVir(softRsq, index); return vir; } -inline double FF_SHIFT::CalcVir(const double distSq, const uint index) const -{ +inline double FF_SHIFT::CalcVir(const double distSq, const uint index) const { double rNeg2 = 1.0 / distSq; double rRat2 = rNeg2 * sigmaSq[index]; double rRat4 = rRat2 * rRat2; @@ -224,31 +205,28 @@ inline double FF_SHIFT::CalcVir(const double distSq, const uint index) const double n_ij = n[index]; double repulse = pow(rRat2, (n_ij * 0.5)); - //Virial is the derivative of the pressure... mu + // Virial is the derivative of the pressure... mu return epsilon_cn_6[index] * (nOver6[index] * repulse - attract) * rNeg2; } -inline double FF_SHIFT::CalcCoulomb(const double distSq, - const uint kind1, - const uint kind2, - const double qi_qj_Fact, - const double lambda, - const uint b) const -{ - if(forcefield.rCutCoulombSq[b] < distSq) +inline double FF_SHIFT::CalcCoulomb(const double distSq, const uint kind1, + const uint kind2, const double qi_qj_Fact, + const double lambda, const uint b) const { + if (forcefield.rCutCoulombSq[b] < distSq) return 0.0; - if(lambda >= 0.999999) { - //save computation time + if (lambda >= 0.999999) { + // save computation time return CalcCoulomb(distSq, qi_qj_Fact, b); } double en = 0.0; - if(forcefield.sc_coul) { + if (forcefield.sc_coul) { uint index = FlatIndex(kind1, kind2); double sigma6 = sigmaSq[index] * sigmaSq[index] * sigmaSq[index]; sigma6 = std::max(sigma6, forcefield.sc_sigma_6); double dist6 = distSq * distSq * distSq; - double lambdaCoef = forcefield.sc_alpha * pow((1.0 - lambda), forcefield.sc_power); + double lambdaCoef = + forcefield.sc_alpha * pow((1.0 - lambda), forcefield.sc_power); double softDist6 = lambdaCoef * sigma6 + dist6; double softRsq = cbrt(softDist6); en = lambda * CalcCoulomb(softRsq, qi_qj_Fact, b); @@ -258,10 +236,10 @@ inline double FF_SHIFT::CalcCoulomb(const double distSq, return en; } -inline double FF_SHIFT::CalcCoulomb(const double distSq, const double qi_qj_Fact, - const uint b) const -{ - if(forcefield.ewald) { +inline double FF_SHIFT::CalcCoulomb(const double distSq, + const double qi_qj_Fact, + const uint b) const { + if (forcefield.ewald) { double dist = sqrt(distSq); double val = forcefield.alpha[b] * dist; return qi_qj_Fact * erfc(val) / dist; @@ -273,26 +251,27 @@ inline double FF_SHIFT::CalcCoulomb(const double distSq, const double qi_qj_Fact inline double FF_SHIFT::CalcCoulombVir(const double distSq, const uint kind1, const uint kind2, const double qi_qj, - const double lambda, const uint b) const -{ - if(forcefield.rCutCoulombSq[b] < distSq) + const double lambda, + const uint b) const { + if (forcefield.rCutCoulombSq[b] < distSq) return 0.0; - if(lambda >= 0.999999) { - //save computation time + if (lambda >= 0.999999) { + // save computation time return CalcCoulombVir(distSq, qi_qj, b); } double vir = 0.0; - if(forcefield.sc_coul) { + if (forcefield.sc_coul) { uint index = FlatIndex(kind1, kind2); double sigma6 = sigmaSq[index] * sigmaSq[index] * sigmaSq[index]; sigma6 = std::max(sigma6, forcefield.sc_sigma_6); double dist6 = distSq * distSq * distSq; - double lambdaCoef = forcefield.sc_alpha * pow((1.0 - lambda), forcefield.sc_power); + double lambdaCoef = + forcefield.sc_alpha * pow((1.0 - lambda), forcefield.sc_power); double softDist6 = lambdaCoef * sigma6 + dist6; double softRsq = cbrt(softDist6); double correction = distSq / softRsq; - //We need to fix the return value from calcVir + // We need to fix the return value from calcVir vir = lambda * correction * correction * CalcCoulombVir(softRsq, qi_qj, b); } else { vir = lambda * CalcCoulombVir(distSq, qi_qj, b); @@ -301,9 +280,8 @@ inline double FF_SHIFT::CalcCoulombVir(const double distSq, const uint kind1, } inline double FF_SHIFT::CalcCoulombVir(const double distSq, const double qi_qj, - uint b) const -{ - if(forcefield.ewald) { + uint b) const { + if (forcefield.ewald) { double dist = sqrt(distSq); // M_2_SQRTPI is 2/sqrt(PI) double constValue = forcefield.alpha[b] * M_2_SQRTPI; @@ -317,44 +295,46 @@ inline double FF_SHIFT::CalcCoulombVir(const double distSq, const double qi_qj, } inline double FF_SHIFT::CalcdEndL(const double distSq, const uint kind1, - const uint kind2, const double lambda) const -{ - if(forcefield.rCutSq < distSq) + const uint kind2, const double lambda) const { + if (forcefield.rCutSq < distSq) return 0.0; uint index = FlatIndex(kind1, kind2); double sigma6 = sigmaSq[index] * sigmaSq[index] * sigmaSq[index]; sigma6 = std::max(sigma6, forcefield.sc_sigma_6); double dist6 = distSq * distSq * distSq; - double lambdaCoef = forcefield.sc_alpha * pow((1.0 - lambda), forcefield.sc_power); + double lambdaCoef = + forcefield.sc_alpha * pow((1.0 - lambda), forcefield.sc_power); double softDist6 = lambdaCoef * sigma6 + dist6; double softRsq = cbrt(softDist6); double fCoef = lambda * forcefield.sc_alpha * forcefield.sc_power / 6.0; - fCoef *= pow(1.0 - lambda, forcefield.sc_power - 1.0) * sigma6 / (softRsq * softRsq); + fCoef *= pow(1.0 - lambda, forcefield.sc_power - 1.0) * sigma6 / + (softRsq * softRsq); double dhdl = CalcEn(softRsq, index) + fCoef * CalcVir(softRsq, index); return dhdl; } -//Calculate the dE/dlambda for Coulomb energy +// Calculate the dE/dlambda for Coulomb energy inline double FF_SHIFT::CalcCoulombdEndL(const double distSq, const uint kind1, - const uint kind2, - const double qi_qj_Fact, - const double lambda, uint b) const -{ - if(forcefield.rCutCoulombSq[b] < distSq) + const uint kind2, + const double qi_qj_Fact, + const double lambda, uint b) const { + if (forcefield.rCutCoulombSq[b] < distSq) return 0.0; double dhdl = 0.0; - if(forcefield.sc_coul) { + if (forcefield.sc_coul) { uint index = FlatIndex(kind1, kind2); double sigma6 = sigmaSq[index] * sigmaSq[index] * sigmaSq[index]; sigma6 = std::max(sigma6, forcefield.sc_sigma_6); double dist6 = distSq * distSq * distSq; - double lambdaCoef = forcefield.sc_alpha * pow((1.0 - lambda), forcefield.sc_power); + double lambdaCoef = + forcefield.sc_alpha * pow((1.0 - lambda), forcefield.sc_power); double softDist6 = lambdaCoef * sigma6 + dist6; double softRsq = cbrt(softDist6); double fCoef = lambda * forcefield.sc_alpha * forcefield.sc_power / 6.0; - fCoef *= pow(1.0 - lambda, forcefield.sc_power - 1.0) * sigma6 / (softRsq * softRsq); + fCoef *= pow(1.0 - lambda, forcefield.sc_power - 1.0) * sigma6 / + (softRsq * softRsq); dhdl = CalcCoulomb(softRsq, qi_qj_Fact, b) + fCoef * CalcCoulombVir(softRsq, qi_qj_Fact, b); } else { diff --git a/src/FFSwitch.h b/src/FFSwitch.h index c289b2e33..f0df63744 100644 --- a/src/FFSwitch.h +++ b/src/FFSwitch.h @@ -1,18 +1,15 @@ -/******************************************************************************* -GPU OPTIMIZED MONTE CARLO (GOMC) 2.70 -Copyright (C) 2018 GOMC Group -A copy of the GNU General Public License can be found in the COPYRIGHT.txt -along with this program, also can be found at . -********************************************************************************/ +/****************************************************************************** +GPU OPTIMIZED MONTE CARLO (GOMC) Copyright (C) GOMC Group +A copy of the MIT License can be found in License.txt with this program or at +. +******************************************************************************/ #ifndef FF_SWITCH_H #define FF_SWITCH_H -#include "EnsemblePreprocessor.h" //For "MIE_INT_ONLY" preprocessor. -#include "FFConst.h" //constants related to particles. #include "BasicTypes.h" //for uint -#include "NumLib.h" //For Cb, Sq +#include "FFConst.h" //constants related to particles. #include "FFParticle.h" - +#include "NumLib.h" //For Cb, Sq /////////////////////////////////////////////////////////////////////// ////////////////////////// LJ Switch Style //////////////////////////// @@ -38,54 +35,49 @@ along with this program, also can be found at . struct FF_SWITCH : public FFParticle { public: - - FF_SWITCH(Forcefield &ff) : FFParticle(ff) - { + FF_SWITCH(Forcefield &ff) : FFParticle(ff) { rOnSq = rOn = factor1 = factor2 = 0.0; } - virtual void Init(ff_setup::Particle const& mie, - ff_setup::NBfix const& nbfix); + virtual void Init(ff_setup::Particle const &mie, + ff_setup::NBfix const &nbfix); - virtual double CalcEn(const double distSq, - const uint kind1, const uint kind2, + virtual double CalcEn(const double distSq, const uint kind1, const uint kind2, const double lambda) const; virtual double CalcVir(const double distSq, const uint kind1, const uint kind2, const double lambda) const; - virtual void CalcAdd_1_4(double& en, const double distSq, - const uint kind1, const uint kind2) const; + virtual void CalcAdd_1_4(double &en, const double distSq, const uint kind1, + const uint kind2) const; // coulomb interaction functions - virtual double CalcCoulomb(const double distSq, - const uint kind1, - const uint kind2, - const double qi_qj_Fact, - const double lambda, - const uint b) const; + virtual double CalcCoulomb(const double distSq, const uint kind1, + const uint kind2, const double qi_qj_Fact, + const double lambda, const uint b) const; virtual double CalcCoulombVir(const double distSq, const uint kind1, const uint kind2, const double qi_qj, const double lambda, const uint b) const; - virtual void CalcCoulombAdd_1_4(double& en, const double distSq, - const double qi_qj_Fact, - const bool NB) const; + virtual void CalcCoulombAdd_1_4(double &en, const double distSq, + const double qi_qj_Fact, const bool NB) const; - //!Returns Ezero, no energy correction - virtual double EnergyLRC(const uint kind1, const uint kind2) const - { + //! Returns Ezero, no energy correction + virtual double EnergyLRC(const uint kind1, const uint kind2) const { return 0.0; } //!!Returns Ezero, no virial correction - virtual double VirialLRC(const uint kind1, const uint kind2) const - { + virtual double VirialLRC(const uint kind1, const uint kind2) const { + return 0.0; + } + //! Returns zero for impulse pressure correction term for a kind pair + virtual double ImpulsePressureCorrection(const uint kind1, + const uint kind2) const { return 0.0; } - //Calculate the dE/dlambda for vdw energy + // Calculate the dE/dlambda for vdw energy virtual double CalcdEndL(const double distSq, const uint kind1, - const uint kind2, const - double lambda) const; + const uint kind2, const double lambda) const; - //Calculate the dE/dlambda for Coulomb energy + // Calculate the dE/dlambda for Coulomb energy virtual double CalcCoulombdEndL(const double distSq, const uint kind1, const uint kind2, const double qi_qj_Fact, const double lambda, uint b) const; @@ -99,26 +91,23 @@ struct FF_SWITCH : public FFParticle { uint b) const; double rOn, rOnSq, factor1, factor2; - }; -inline void FF_SWITCH::Init(ff_setup::Particle const& mie, - ff_setup::NBfix const& nbfix) -{ - //Initialize sigma and epsilon +inline void FF_SWITCH::Init(ff_setup::Particle const &mie, + ff_setup::NBfix const &nbfix) { + // Initialize sigma and epsilon FFParticle::Init(mie, nbfix); rOn = forcefield.rswitch; rOnSq = rOn * rOn; - //calculate switch constant + // calculate switch constant factor1 = forcefield.rCutSq - 3 * rOnSq; - factor2 = 1.0/((forcefield.rCutSq - rOnSq) * (forcefield.rCutSq - rOnSq) * - (forcefield.rCutSq - rOnSq)); + factor2 = 1.0 / ((forcefield.rCutSq - rOnSq) * (forcefield.rCutSq - rOnSq) * + (forcefield.rCutSq - rOnSq)); } -inline void FF_SWITCH::CalcAdd_1_4(double& en, const double distSq, - const uint kind1, const uint kind2) const -{ - if(forcefield.rCutSq < distSq) +inline void FF_SWITCH::CalcAdd_1_4(double &en, const double distSq, + const uint kind1, const uint kind2) const { + if (forcefield.rCutSq < distSq) return; uint index = FlatIndex(kind1, kind2); @@ -126,52 +115,44 @@ inline void FF_SWITCH::CalcAdd_1_4(double& en, const double distSq, double rCutSq_rijSq_Sq = rCutSq_rijSq * rCutSq_rijSq; double rRat2 = sigmaSq_1_4[index] / distSq; - double rRat4 = rRat2 * rRat2; - double attract = rRat4 * rRat2; -#ifdef MIE_INT_ONLY - uint n_ij = n_1_4[index]; - double repulse = num::POW(rRat2, rRat4, attract, n_ij); -#else - double n_ij = n_1_4[index]; - double repulse = pow(sqrt(rRat2), n_ij); -#endif + double attract = rRat2 * rRat2 * rRat2; + double repulse = pow(sqrt(rRat2), n_1_4[index]); - double fE = rCutSq_rijSq_Sq * factor2 * (factor1 + 2 * distSq); + double fE = rCutSq_rijSq_Sq * factor2 * (factor1 + 2.0 * distSq); - const double factE = ( distSq > rOnSq ? fE : 1.0); + const double factE = (distSq > rOnSq ? fE : 1.0); en += (epsilon_cn_1_4[index] * (repulse - attract)) * factE; } -inline void FF_SWITCH::CalcCoulombAdd_1_4(double& en, const double distSq, - const double qi_qj_Fact, - const bool NB) const -{ - if(forcefield.rCutSq < distSq) +inline void FF_SWITCH::CalcCoulombAdd_1_4(double &en, const double distSq, + const double qi_qj_Fact, + const bool NB) const { + if (forcefield.rCutSq < distSq) return; double dist = sqrt(distSq); - if(NB) + if (NB) en += qi_qj_Fact / dist; else en += qi_qj_Fact * forcefield.scaling_14 / dist; } inline double FF_SWITCH::CalcEn(const double distSq, const uint kind1, - const uint kind2, const double lambda) const -{ - if(forcefield.rCutSq < distSq) + const uint kind2, const double lambda) const { + if (forcefield.rCutSq < distSq) return 0.0; uint index = FlatIndex(kind1, kind2); - if(lambda >= 0.999999) { - //save computation time + if (lambda >= 0.999999) { + // save computation time return CalcEn(distSq, index); } double sigma6 = sigmaSq[index] * sigmaSq[index] * sigmaSq[index]; sigma6 = std::max(sigma6, forcefield.sc_sigma_6); double dist6 = distSq * distSq * distSq; - double lambdaCoef = forcefield.sc_alpha * pow((1.0 - lambda), forcefield.sc_power); + double lambdaCoef = + forcefield.sc_alpha * pow((1.0 - lambda), forcefield.sc_power); double softDist6 = lambdaCoef * sigma6 + dist6; double softRsq = cbrt(softDist6); @@ -179,89 +160,81 @@ inline double FF_SWITCH::CalcEn(const double distSq, const uint kind1, return en; } -inline double FF_SWITCH::CalcEn(const double distSq, const uint index) const -{ +inline double FF_SWITCH::CalcEn(const double distSq, const uint index) const { double rCutSq_rijSq = forcefield.rCutSq - distSq; double rCutSq_rijSq_Sq = rCutSq_rijSq * rCutSq_rijSq; double rRat2 = sigmaSq[index] / distSq; - double rRat4 = rRat2 * rRat2; - double attract = rRat4 * rRat2; - double n_ij = n[index]; - double repulse = pow(rRat2, (n_ij * 0.5)); + double attract = rRat2 * rRat2 * rRat2; + double repulse = pow(rRat2, (n[index] * 0.5)); - double fE = rCutSq_rijSq_Sq * factor2 * (factor1 + 2 * distSq); - const double factE = ( distSq > rOnSq ? fE : 1.0); + double fE = rCutSq_rijSq_Sq * factor2 * (factor1 + 2.0 * distSq); + const double factE = (distSq > rOnSq ? fE : 1.0); return (epsilon_cn[index] * (repulse - attract)) * factE; } inline double FF_SWITCH::CalcVir(const double distSq, const uint kind1, - const uint kind2, const double lambda) const -{ - if(forcefield.rCutSq < distSq) + const uint kind2, const double lambda) const { + if (forcefield.rCutSq < distSq) return 0.0; uint index = FlatIndex(kind1, kind2); - if(lambda >= 0.999999) { - //save computation time + if (lambda >= 0.999999) { + // save computation time return CalcVir(distSq, index); } double sigma6 = sigmaSq[index] * sigmaSq[index] * sigmaSq[index]; sigma6 = std::max(sigma6, forcefield.sc_sigma_6); double dist6 = distSq * distSq * distSq; - double lambdaCoef = forcefield.sc_alpha * pow((1.0 - lambda), forcefield.sc_power); + double lambdaCoef = + forcefield.sc_alpha * pow((1.0 - lambda), forcefield.sc_power); double softDist6 = lambdaCoef * sigma6 + dist6; double softRsq = cbrt(softDist6); double correction = distSq / softRsq; - //We need to fix the return value from calcVir + // We need to fix the return value from calcVir double vir = lambda * correction * correction * CalcVir(softRsq, index); return vir; } -inline double FF_SWITCH::CalcVir(const double distSq, const uint index) const -{ +inline double FF_SWITCH::CalcVir(const double distSq, const uint index) const { double rCutSq_rijSq = forcefield.rCutSq - distSq; double rCutSq_rijSq_Sq = rCutSq_rijSq * rCutSq_rijSq; double rNeg2 = 1.0 / distSq; double rRat2 = rNeg2 * sigmaSq[index]; - double rRat4 = rRat2 * rRat2; - double attract = rRat4 * rRat2; - double n_ij = n[index]; - double repulse = pow(rRat2, (n_ij * 0.5)); + double attract = rRat2 * rRat2 * rRat2; + double repulse = pow(rRat2, (n[index] * 0.5)); - double fE = rCutSq_rijSq_Sq * factor2 * (factor1 + 2 * distSq); + double fE = rCutSq_rijSq_Sq * factor2 * (factor1 + 2.0 * distSq); double fW = 12.0 * factor2 * rCutSq_rijSq * (rOnSq - distSq); - const double factE = ( distSq > rOnSq ? fE : 1.0); - const double factW = ( distSq > rOnSq ? fW : 0.0); - double Wij = epsilon_cn_6[index] * (nOver6[index] * repulse - attract) * rNeg2; + const double factE = (distSq > rOnSq ? fE : 1.0); + const double factW = (distSq > rOnSq ? fW : 0.0); + double Wij = + epsilon_cn_6[index] * (nOver6[index] * repulse - attract) * rNeg2; double Eij = epsilon_cn[index] * (repulse - attract); return (Wij * factE - Eij * factW); } -inline double FF_SWITCH::CalcCoulomb(const double distSq, - const uint kind1, - const uint kind2, - const double qi_qj_Fact, - const double lambda, - const uint b) const -{ - if(forcefield.rCutCoulombSq[b] < distSq) +inline double FF_SWITCH::CalcCoulomb(const double distSq, const uint kind1, + const uint kind2, const double qi_qj_Fact, + const double lambda, const uint b) const { + if (forcefield.rCutCoulombSq[b] < distSq) return 0.0; - if(lambda >= 0.999999) { - //save computation time + if (lambda >= 0.999999) { + // save computation time return CalcCoulomb(distSq, qi_qj_Fact, b); } double en = 0.0; - if(forcefield.sc_coul) { + if (forcefield.sc_coul) { uint index = FlatIndex(kind1, kind2); double sigma6 = sigmaSq[index] * sigmaSq[index] * sigmaSq[index]; sigma6 = std::max(sigma6, forcefield.sc_sigma_6); double dist6 = distSq * distSq * distSq; - double lambdaCoef = forcefield.sc_alpha * pow((1.0 - lambda), forcefield.sc_power); + double lambdaCoef = + forcefield.sc_alpha * pow((1.0 - lambda), forcefield.sc_power); double softDist6 = lambdaCoef * sigma6 + dist6; double softRsq = cbrt(softDist6); en = lambda * CalcCoulomb(softRsq, qi_qj_Fact, b); @@ -273,9 +246,8 @@ inline double FF_SWITCH::CalcCoulomb(const double distSq, inline double FF_SWITCH::CalcCoulomb(const double distSq, const double qi_qj_Fact, - const uint b) const -{ - if(forcefield.ewald) { + const uint b) const { + if (forcefield.ewald) { double dist = sqrt(distSq); double val = forcefield.alpha[b] * dist; return qi_qj_Fact * erfc(val) / dist; @@ -287,31 +259,29 @@ inline double FF_SWITCH::CalcCoulomb(const double distSq, } } -inline double FF_SWITCH::CalcCoulombVir(const double distSq, - const uint kind1, - const uint kind2, - const double qi_qj, +inline double FF_SWITCH::CalcCoulombVir(const double distSq, const uint kind1, + const uint kind2, const double qi_qj, const double lambda, - const uint b) const -{ - if(forcefield.rCutCoulombSq[b] < distSq) + const uint b) const { + if (forcefield.rCutCoulombSq[b] < distSq) return 0.0; - if(lambda >= 0.999999) { - //save computation time + if (lambda >= 0.999999) { + // save computation time return CalcCoulombVir(distSq, qi_qj, b); } double vir = 0.0; - if(forcefield.sc_coul) { + if (forcefield.sc_coul) { uint index = FlatIndex(kind1, kind2); double sigma6 = sigmaSq[index] * sigmaSq[index] * sigmaSq[index]; sigma6 = std::max(sigma6, forcefield.sc_sigma_6); double dist6 = distSq * distSq * distSq; - double lambdaCoef = forcefield.sc_alpha * pow((1.0 - lambda), forcefield.sc_power); + double lambdaCoef = + forcefield.sc_alpha * pow((1.0 - lambda), forcefield.sc_power); double softDist6 = lambdaCoef * sigma6 + dist6; double softRsq = cbrt(softDist6); double correction = distSq / softRsq; - //We need to fix the return value from calcVir + // We need to fix the return value from calcVir vir = lambda * correction * correction * CalcCoulombVir(softRsq, qi_qj, b); } else { vir = lambda * CalcCoulombVir(distSq, qi_qj, b); @@ -320,9 +290,8 @@ inline double FF_SWITCH::CalcCoulombVir(const double distSq, } inline double FF_SWITCH::CalcCoulombVir(const double distSq, const double qi_qj, - const uint b) const -{ - if(forcefield.ewald) { + const uint b) const { + if (forcefield.ewald) { double dist = sqrt(distSq); // M_2_SQRTPI is 2/sqrt(PI) double constValue = forcefield.alpha[b] * M_2_SQRTPI; @@ -333,52 +302,54 @@ inline double FF_SWITCH::CalcCoulombVir(const double distSq, const double qi_qj, double dist = sqrt(distSq); double switchVal = distSq / forcefield.rCutSq - 1.0; switchVal *= switchVal; - double dSwitchVal = 2.0 * (distSq / forcefield.rCutSq - 1.0) * 2.0 * - dist / forcefield.rCutSq; + double dSwitchVal = 2.0 * (distSq / forcefield.rCutSq - 1.0) * 2.0 * dist / + forcefield.rCutSq; return -qi_qj * (dSwitchVal / distSq - switchVal / (distSq * dist)); } } inline double FF_SWITCH::CalcdEndL(const double distSq, const uint kind1, - const uint kind2, const double lambda) const -{ - if(forcefield.rCutSq < distSq) + const uint kind2, + const double lambda) const { + if (forcefield.rCutSq < distSq) return 0.0; uint index = FlatIndex(kind1, kind2); double sigma6 = sigmaSq[index] * sigmaSq[index] * sigmaSq[index]; sigma6 = std::max(sigma6, forcefield.sc_sigma_6); double dist6 = distSq * distSq * distSq; - double lambdaCoef = forcefield.sc_alpha * pow((1.0 - lambda), forcefield.sc_power); + double lambdaCoef = + forcefield.sc_alpha * pow((1.0 - lambda), forcefield.sc_power); double softDist6 = lambdaCoef * sigma6 + dist6; double softRsq = cbrt(softDist6); double fCoef = lambda * forcefield.sc_alpha * forcefield.sc_power / 6.0; - fCoef *= pow(1.0 - lambda, forcefield.sc_power - 1.0) * sigma6 / (softRsq * softRsq); + fCoef *= pow(1.0 - lambda, forcefield.sc_power - 1.0) * sigma6 / + (softRsq * softRsq); double dhdl = CalcEn(softRsq, index) + fCoef * CalcVir(softRsq, index); return dhdl; } -//Calculate the dE/dlambda for Coulomb energy -inline double FF_SWITCH::CalcCoulombdEndL(const double distSq, - const uint kind1, - const uint kind2, - const double qi_qj_Fact, - const double lambda, uint b) const -{ - if(forcefield.rCutCoulombSq[b] < distSq) +// Calculate the dE/dlambda for Coulomb energy +inline double FF_SWITCH::CalcCoulombdEndL(const double distSq, const uint kind1, + const uint kind2, + const double qi_qj_Fact, + const double lambda, uint b) const { + if (forcefield.rCutCoulombSq[b] < distSq) return 0.0; double dhdl = 0.0; - if(forcefield.sc_coul) { + if (forcefield.sc_coul) { uint index = FlatIndex(kind1, kind2); double sigma6 = sigmaSq[index] * sigmaSq[index] * sigmaSq[index]; sigma6 = std::max(sigma6, forcefield.sc_sigma_6); double dist6 = distSq * distSq * distSq; - double lambdaCoef = forcefield.sc_alpha * pow((1.0 - lambda), forcefield.sc_power); + double lambdaCoef = + forcefield.sc_alpha * pow((1.0 - lambda), forcefield.sc_power); double softDist6 = lambdaCoef * sigma6 + dist6; double softRsq = cbrt(softDist6); double fCoef = lambda * forcefield.sc_alpha * forcefield.sc_power / 6.0; - fCoef *= pow(1.0 - lambda, forcefield.sc_power - 1.0) * sigma6 / (softRsq * softRsq); + fCoef *= pow(1.0 - lambda, forcefield.sc_power - 1.0) * sigma6 / + (softRsq * softRsq); dhdl = CalcCoulomb(softRsq, qi_qj_Fact, b) + fCoef * CalcCoulombVir(softRsq, qi_qj_Fact, b); } else { diff --git a/src/FFSwitchMartini.h b/src/FFSwitchMartini.h index 3c7a58bd2..a2ca8363d 100644 --- a/src/FFSwitchMartini.h +++ b/src/FFSwitchMartini.h @@ -1,18 +1,15 @@ -/******************************************************************************* -GPU OPTIMIZED MONTE CARLO (GOMC) 2.70 -Copyright (C) 2018 GOMC Group -A copy of the GNU General Public License can be found in the COPYRIGHT.txt -along with this program, also can be found at . -********************************************************************************/ +/****************************************************************************** +GPU OPTIMIZED MONTE CARLO (GOMC) Copyright (C) GOMC Group +A copy of the MIT License can be found in License.txt with this program or at +. +******************************************************************************/ #ifndef FF_SWITCH_MARTINI_H #define FF_SWITCH_MARTINI_H -#include "EnsemblePreprocessor.h" //For "MIE_INT_ONLY" preprocessor. -#include "FFConst.h" //constants related to particles. #include "BasicTypes.h" //for uint -#include "NumLib.h" //For Cb, Sq +#include "FFConst.h" //constants related to particles. #include "FFParticle.h" - +#include "NumLib.h" //For Cb, Sq /////////////////////////////////////////////////////////////////////// ////////////////////////// LJ Switch Martini Style //////////////////////////// @@ -44,18 +41,15 @@ along with this program, also can be found at . // // - struct FF_SWITCH_MARTINI : public FFParticle { public: - - FF_SWITCH_MARTINI(Forcefield &ff) : FFParticle(ff), An(NULL), Bn(NULL), Cn(NULL), - An_1_4(NULL), Bn_1_4(NULL), Cn_1_4(NULL), sig6(NULL), sign(NULL), - sig6_1_4(NULL), sign_1_4(NULL) - { + FF_SWITCH_MARTINI(Forcefield &ff) + : FFParticle(ff), An(NULL), Bn(NULL), Cn(NULL), An_1_4(NULL), + Bn_1_4(NULL), Cn_1_4(NULL), sig6(NULL), sign(NULL), sig6_1_4(NULL), + sign_1_4(NULL) { A1 = B1 = C1 = A6 = B6 = C6 = 0.0; } - virtual ~FF_SWITCH_MARTINI() - { + virtual ~FF_SWITCH_MARTINI() { delete[] An; delete[] Bn; delete[] Cn; @@ -68,48 +62,44 @@ struct FF_SWITCH_MARTINI : public FFParticle { delete[] sign_1_4; } - virtual void Init(ff_setup::Particle const& mie, - ff_setup::NBfix const& nbfix); + virtual void Init(ff_setup::Particle const &mie, + ff_setup::NBfix const &nbfix); - virtual double CalcEn(const double distSq, - const uint kind1, const uint kind2, + virtual double CalcEn(const double distSq, const uint kind1, const uint kind2, const double lambda) const; virtual double CalcVir(const double distSq, const uint kind1, const uint kind2, const double lambda) const; - virtual void CalcAdd_1_4(double& en, const double distSq, - const uint kind1, const uint kind2) const; + virtual void CalcAdd_1_4(double &en, const double distSq, const uint kind1, + const uint kind2) const; // coulomb interaction functions - virtual double CalcCoulomb(const double distSq, - const uint kind1, - const uint kind2, - const double qi_qj_Fact, - const double lambda, - const uint b) const; + virtual double CalcCoulomb(const double distSq, const uint kind1, + const uint kind2, const double qi_qj_Fact, + const double lambda, const uint b) const; virtual double CalcCoulombVir(const double distSq, const uint kind1, const uint kind2, const double qi_qj, const double lambda, const uint b) const; - virtual void CalcCoulombAdd_1_4(double& en, const double distSq, - const double qi_qj_Fact, - const bool NB) const; - + virtual void CalcCoulombAdd_1_4(double &en, const double distSq, + const double qi_qj_Fact, const bool NB) const; - //!Returns Ezero, no energy correction - virtual double EnergyLRC(const uint kind1, const uint kind2) const - { + //! Returns Ezero, no energy correction + virtual double EnergyLRC(const uint kind1, const uint kind2) const { return 0.0; } //!!Returns Ezero, no virial correction - virtual double VirialLRC(const uint kind1, const uint kind2) const - { + virtual double VirialLRC(const uint kind1, const uint kind2) const { + return 0.0; + } + //! Returns zero for impulse pressure correction term for a kind pair + virtual double ImpulsePressureCorrection(const uint kind1, + const uint kind2) const { return 0.0; } - //Calculate the dE/dlambda for vdw energy + // Calculate the dE/dlambda for vdw energy virtual double CalcdEndL(const double distSq, const uint kind1, - const uint kind2, const - double lambda) const; - //Calculate the dE/dlambda for Coulomb energy + const uint kind2, const double lambda) const; + // Calculate the dE/dlambda for Coulomb energy virtual double CalcCoulombdEndL(const double distSq, const uint kind1, const uint kind2, const double qi_qj_Fact, const double lambda, uint b) const; @@ -126,76 +116,79 @@ struct FF_SWITCH_MARTINI : public FFParticle { double *sig6, *sign, *sig6_1_4, *sign_1_4; double diElectric_1, rOn, rOnSq, rOnCoul, A1, B1, C1, A6, B6, C6; - }; -inline void FF_SWITCH_MARTINI::Init(ff_setup::Particle const& mie, - ff_setup::NBfix const& nbfix) -{ - //Initialize sigma and epsilon +inline void FF_SWITCH_MARTINI::Init(ff_setup::Particle const &mie, + ff_setup::NBfix const &nbfix) { + // Initialize sigma and epsilon FFParticle::Init(mie, nbfix); uint size = num::Sq(count); - //allocate memory - An = new double [size]; - Bn = new double [size]; - Cn = new double [size]; - sign = new double [size]; - sig6 = new double [size]; - An_1_4 = new double [size]; - Bn_1_4 = new double [size]; - Cn_1_4 = new double [size]; - sign_1_4 = new double [size]; - sig6_1_4 = new double [size]; - //Set martini constant + // allocate memory + An = new double[size]; + Bn = new double[size]; + Cn = new double[size]; + sign = new double[size]; + sig6 = new double[size]; + An_1_4 = new double[size]; + Bn_1_4 = new double[size]; + Cn_1_4 = new double[size]; + sign_1_4 = new double[size]; + sig6_1_4 = new double[size]; + // Set martini constant diElectric_1 = 1.0 / forcefield.dielectric; rOn = forcefield.rswitch; rOnSq = rOn * rOn; - //in Martini, Coulomb switching distance is zero + // in Martini, Coulomb switching distance is zero rOnCoul = 0.0; double rCut = forcefield.rCut; - //Original Unoptimized computation + // Original Unoptimized computation // Set LJ constants // A6 = 6.0 * ((6.0 + 1) * rOn - (6.0 + 4) * rCut) / (pow(rCut, 6.0 + 2) * - // pow(rCut - rOn, 2)); + // pow(rCut - rOn, 2)); // B6 = -6.0 * ((6.0 + 1) * rOn - (6.0 + 3) * rCut) / (pow(rCut, 6.0 + 2) * - // pow(rCut - rOn, 3)); + // pow(rCut - rOn, 3)); // C6 = 1.0 / pow(rCut, 6.0) - A6 / 3.0 * pow(rCut - rOn, 3) - B6 / 4.0 * - // pow(rCut - rOn, 4); + // pow(rCut - rOn, 4); // // Set Coulomb constants // A1 = 1.0 * ((1.0 + 1) * rOnCoul - (1.0 + 4) * rCut) / (pow(rCut, 1.0 + 2) * - // pow(rCut - rOnCoul, 2)); - // B1 = -1.0 * ((1.0 + 1) * rOnCoul - (1.0 + 3) * rCut) / (pow(rCut, 1.0 + 2) * - // pow(rCut - rOnCoul, 3)); + // pow(rCut - rOnCoul, 2)); + // B1 = -1.0 * ((1.0 + 1) * rOnCoul - (1.0 + 3) * rCut) / (pow(rCut, 1.0 + 2) + // * pow(rCut - rOnCoul, 3)); // C1 = 1.0 / pow(rCut, 1.0) - A1 / 3.0 * pow(rCut - rOnCoul, 3) - B1 / 4.0 * - // pow(rCut - rOnCoul, 4); + // pow(rCut - rOnCoul, 4); // Optimized computation // Set LJ constants - A6 = 6.0 * (7.0 * rOn - 10.0 * rCut) / (pow(rCut, 8.0) * - (rCut - rOn) * (rCut - rOn)); - B6 = -6.0 * (7.0 * rOn - 9.0 * rCut) / (pow(rCut, 8.0) * - (rCut - rOn) * (rCut - rOn) * (rCut - rOn)); - C6 = pow(rCut, -6.0) - A6 / 3.0 * (rCut - rOn) * (rCut - rOn) * (rCut - rOn) - B6 / 4.0 * - (rCut - rOn) * (rCut - rOn) * (rCut - rOn) * (rCut - rOn); + A6 = 6.0 * (7.0 * rOn - 10.0 * rCut) / + (pow(rCut, 8.0) * (rCut - rOn) * (rCut - rOn)); + B6 = -6.0 * (7.0 * rOn - 9.0 * rCut) / + (pow(rCut, 8.0) * (rCut - rOn) * (rCut - rOn) * (rCut - rOn)); + C6 = pow(rCut, -6.0) - A6 / 3.0 * (rCut - rOn) * (rCut - rOn) * (rCut - rOn) - + B6 / 4.0 * (rCut - rOn) * (rCut - rOn) * (rCut - rOn) * (rCut - rOn); // Set Coulomb constants - A1 = (2.0 * rOnCoul - 5.0 * rCut) / (rCut * rCut * rCut * (rCut - rOnCoul) * - (rCut - rOnCoul)); - B1 = -1.0 * (2.0 * rOnCoul - 4.0 * rCut) / (rCut * rCut * rCut * (rCut - rOnCoul) * - (rCut - rOnCoul) * (rCut - rOnCoul)); - C1 = 1.0 / rCut - A1 / 3.0 * (rCut - rOnCoul) * (rCut - rOnCoul) * (rCut - rOnCoul) - - B1 / 4.0 * (rCut - rOnCoul) * (rCut - rOnCoul) * (rCut - rOnCoul) * (rCut - rOnCoul); - - for(uint i = 0; i < count; ++i) { - for(uint j = 0; j < count; ++j) { + A1 = (2.0 * rOnCoul - 5.0 * rCut) / + (rCut * rCut * rCut * (rCut - rOnCoul) * (rCut - rOnCoul)); + B1 = -1.0 * (2.0 * rOnCoul - 4.0 * rCut) / + (rCut * rCut * rCut * (rCut - rOnCoul) * (rCut - rOnCoul) * + (rCut - rOnCoul)); + C1 = 1.0 / rCut - + A1 / 3.0 * (rCut - rOnCoul) * (rCut - rOnCoul) * (rCut - rOnCoul) - + B1 / 4.0 * (rCut - rOnCoul) * (rCut - rOnCoul) * (rCut - rOnCoul) * + (rCut - rOnCoul); + + for (uint i = 0; i < count; ++i) { + for (uint j = 0; j < count; ++j) { uint idx = FlatIndex(i, j); double pn = n[idx]; - An[idx] = pn * ((pn + 1.0) * rOn - (pn + 4.0) * rCut) / (pow(rCut, pn + 2.0) * - (rCut - rOn) * (rCut - rOn)); - Bn[idx] = -pn * ((pn + 1.0) * rOn - (pn + 3.0) * rCut) / (pow(rCut, pn + 2.0) * - (rCut - rOn) * (rCut - rOn) * (rCut - rOn)); - Cn[idx] = 1.0 / pow(rCut, pn) - An[idx] / 3.0 * (rCut - rOn) * (rCut - rOn) * - (rCut - rOn) - Bn[idx] / 4.0 * (rCut - rOn) * (rCut - rOn) * - (rCut - rOn) * (rCut - rOn); + An[idx] = pn * ((pn + 1.0) * rOn - (pn + 4.0) * rCut) / + (pow(rCut, pn + 2.0) * (rCut - rOn) * (rCut - rOn)); + Bn[idx] = + -pn * ((pn + 1.0) * rOn - (pn + 3.0) * rCut) / + (pow(rCut, pn + 2.0) * (rCut - rOn) * (rCut - rOn) * (rCut - rOn)); + Cn[idx] = 1.0 / pow(rCut, pn) - + An[idx] / 3.0 * (rCut - rOn) * (rCut - rOn) * (rCut - rOn) - + Bn[idx] / 4.0 * (rCut - rOn) * (rCut - rOn) * (rCut - rOn) * + (rCut - rOn); double sigma = sqrt(sigmaSq[idx]); sig6[idx] = pow(sigma, 6.0); sign[idx] = pow(sigma, pn); @@ -205,10 +198,13 @@ inline void FF_SWITCH_MARTINI::Init(ff_setup::Particle const& mie, An_1_4[idx] = pn_1_4 * ((pn_1_4 + 1.0) * rOn - (pn_1_4 + 4.0) * rCut) / (pow(rCut, pn_1_4 + 2.0) * (rCut - rOn) * (rCut - rOn)); Bn_1_4[idx] = -pn_1_4 * ((pn_1_4 + 1.0) * rOn - (pn_1_4 + 3.0) * rCut) / - (pow(rCut, pn_1_4 + 2.0) * (rCut - rOn) * (rCut - rOn) * (rCut - rOn)); - Cn_1_4[idx] = 1.0 / pow(rCut, pn_1_4) - An_1_4[idx] / 3.0 * - (rCut - rOn) * (rCut - rOn) * (rCut - rOn) - Bn_1_4[idx] / 4.0 * - (rCut - rOn) * (rCut - rOn) * (rCut - rOn) * (rCut - rOn); + (pow(rCut, pn_1_4 + 2.0) * (rCut - rOn) * (rCut - rOn) * + (rCut - rOn)); + Cn_1_4[idx] = + 1.0 / pow(rCut, pn_1_4) - + An_1_4[idx] / 3.0 * (rCut - rOn) * (rCut - rOn) * (rCut - rOn) - + Bn_1_4[idx] / 4.0 * (rCut - rOn) * (rCut - rOn) * (rCut - rOn) * + (rCut - rOn); double sigma_1_4 = sqrt(sigmaSq_1_4[idx]); sig6_1_4[idx] = pow(sigma_1_4, 6.0); sign_1_4[idx] = pow(sigma_1_4, pn_1_4); @@ -216,24 +212,16 @@ inline void FF_SWITCH_MARTINI::Init(ff_setup::Particle const& mie, } } -inline void FF_SWITCH_MARTINI::CalcAdd_1_4(double& en, const double distSq, - const uint kind1, - const uint kind2) const -{ - if(forcefield.rCutSq < distSq) +inline void FF_SWITCH_MARTINI::CalcAdd_1_4(double &en, const double distSq, + const uint kind1, + const uint kind2) const { + if (forcefield.rCutSq < distSq) return; uint index = FlatIndex(kind1, kind2); double r_2 = 1.0 / distSq; - double r_4 = r_2 * r_2; - double r_6 = r_4 * r_2; -#ifdef MIE_INT_ONLY - uint n_ij = n_1_4[index]; - double r_n = num::POW(r_2, r_4, attract, n_ij); -#else - double n_ij = n_1_4[index]; - double r_n = pow(sqrt(r_2), n_ij); -#endif + double r_6 = r_2 * r_2 * r_2; + double r_n = pow(sqrt(r_2), n_1_4[index]); double rij_ron = sqrt(distSq) - rOn; double rij_ron_2 = rij_ron * rij_ron; @@ -244,46 +232,43 @@ inline void FF_SWITCH_MARTINI::CalcAdd_1_4(double& en, const double distSq, (Bn_1_4[index] / 4.0) * rij_ron_4 - Cn_1_4[index]; double shifttempAtt = -(A6 / 3.0) * rij_ron_3 - (B6 / 4.0) * rij_ron_4 - C6; - const double shiftRep = ( distSq > rOnSq ? shifttempRep : -Cn_1_4[index]); - const double shiftAtt = ( distSq > rOnSq ? shifttempAtt : -C6); + const double shiftRep = (distSq > rOnSq ? shifttempRep : -Cn_1_4[index]); + const double shiftAtt = (distSq > rOnSq ? shifttempAtt : -C6); en += epsilon_cn_1_4[index] * (sign_1_4[index] * (r_n + shiftRep) - sig6_1_4[index] * (r_6 + shiftAtt)); } -inline void FF_SWITCH_MARTINI::CalcCoulombAdd_1_4(double& en, - const double distSq, - const double qi_qj_Fact, - const bool NB) const -{ - if(forcefield.rCutSq < distSq) +inline void FF_SWITCH_MARTINI::CalcCoulombAdd_1_4(double &en, + const double distSq, + const double qi_qj_Fact, + const bool NB) const { + if (forcefield.rCutSq < distSq) return; double dist = sqrt(distSq); - if(NB) + if (NB) en += qi_qj_Fact / dist; else en += qi_qj_Fact * forcefield.scaling_14 / dist; } - -inline double FF_SWITCH_MARTINI::CalcEn(const double distSq, - const uint kind1, +inline double FF_SWITCH_MARTINI::CalcEn(const double distSq, const uint kind1, const uint kind2, - const double lambda) const -{ - if(forcefield.rCutSq < distSq) + const double lambda) const { + if (forcefield.rCutSq < distSq) return 0.0; uint index = FlatIndex(kind1, kind2); - if(lambda >= 0.999999) { - //save computation time + if (lambda >= 0.999999) { + // save computation time return CalcEn(distSq, index); } double sigma6 = sigmaSq[index] * sigmaSq[index] * sigmaSq[index]; sigma6 = std::max(sigma6, forcefield.sc_sigma_6); double dist6 = distSq * distSq * distSq; - double lambdaCoef = forcefield.sc_alpha * pow((1.0 - lambda), forcefield.sc_power); + double lambdaCoef = + forcefield.sc_alpha * pow((1.0 - lambda), forcefield.sc_power); double softDist6 = lambdaCoef * sigma6 + dist6; double softRsq = cbrt(softDist6); @@ -292,8 +277,7 @@ inline double FF_SWITCH_MARTINI::CalcEn(const double distSq, } inline double FF_SWITCH_MARTINI::CalcEn(const double distSq, - const uint index) const -{ + const uint index) const { double r_2 = 1.0 / distSq; double r_4 = r_2 * r_2; double r_6 = r_4 * r_2; @@ -309,42 +293,40 @@ inline double FF_SWITCH_MARTINI::CalcEn(const double distSq, (Bn[index] / 4.0) * rij_ron_4 - Cn[index]; double shifttempAtt = -(A6 / 3.0) * rij_ron_3 - (B6 / 4.0) * rij_ron_4 - C6; - const double shiftRep = ( distSq > rOnSq ? shifttempRep : -Cn[index]); - const double shiftAtt = ( distSq > rOnSq ? shifttempAtt : -C6); + const double shiftRep = (distSq > rOnSq ? shifttempRep : -Cn[index]); + const double shiftAtt = (distSq > rOnSq ? shifttempAtt : -C6); double Eij = epsilon_cn[index] * (sign[index] * (r_n + shiftRep) - sig6[index] * (r_6 + shiftAtt)); return Eij; } -inline double FF_SWITCH_MARTINI::CalcVir(const double distSq, - const uint kind1, - const uint kind2, - const double lambda) const -{ - if(forcefield.rCutSq < distSq) +inline double FF_SWITCH_MARTINI::CalcVir(const double distSq, const uint kind1, + const uint kind2, + const double lambda) const { + if (forcefield.rCutSq < distSq) return 0.0; uint index = FlatIndex(kind1, kind2); - if(lambda >= 0.999999) { - //save computation time + if (lambda >= 0.999999) { + // save computation time return CalcVir(distSq, index); } double sigma6 = sigmaSq[index] * sigmaSq[index] * sigmaSq[index]; sigma6 = std::max(sigma6, forcefield.sc_sigma_6); double dist6 = distSq * distSq * distSq; - double lambdaCoef = forcefield.sc_alpha * pow((1.0 - lambda), forcefield.sc_power); + double lambdaCoef = + forcefield.sc_alpha * pow((1.0 - lambda), forcefield.sc_power); double softDist6 = lambdaCoef * sigma6 + dist6; double softRsq = cbrt(softDist6); double correction = distSq / softRsq; - //We need to fix the return value from calcVir + // We need to fix the return value from calcVir double vir = lambda * correction * correction * CalcVir(softRsq, index); return vir; } inline double FF_SWITCH_MARTINI::CalcVir(const double distSq, - const uint index) const -{ + const uint index) const { double n_ij = n[index]; double r_1 = 1.0 / sqrt(distSq); double r_8 = distSq * distSq * distSq * distSq; @@ -357,37 +339,34 @@ inline double FF_SWITCH_MARTINI::CalcVir(const double distSq, double dshifttempRep = An[index] * rij_ron_2 + Bn[index] * rij_ron_3; double dshifttempAtt = A6 * rij_ron_2 + B6 * rij_ron_3; - const double dshiftRep = ( distSq > rOnSq ? dshifttempRep * r_1 : 0); - const double dshiftAtt = ( distSq > rOnSq ? dshifttempAtt * r_1 : 0); + const double dshiftRep = (distSq > rOnSq ? dshifttempRep * r_1 : 0); + const double dshiftAtt = (distSq > rOnSq ? dshifttempAtt * r_1 : 0); - double Wij = epsilon_cn[index] * (sign[index] * - (n_ij * r_n2 + dshiftRep) - + double Wij = epsilon_cn[index] * (sign[index] * (n_ij * r_n2 + dshiftRep) - sig6[index] * (6.0 * r_8 + dshiftAtt)); return Wij; - } inline double FF_SWITCH_MARTINI::CalcCoulomb(const double distSq, - const uint kind1, - const uint kind2, - const double qi_qj_Fact, - const double lambda, - const uint b) const -{ - if(forcefield.rCutCoulombSq[b] < distSq) + const uint kind1, const uint kind2, + const double qi_qj_Fact, + const double lambda, + const uint b) const { + if (forcefield.rCutCoulombSq[b] < distSq) return 0.0; - if(lambda >= 0.999999) { - //save computation time + if (lambda >= 0.999999) { + // save computation time return CalcCoulomb(distSq, qi_qj_Fact, b); } double en = 0.0; - if(forcefield.sc_coul) { + if (forcefield.sc_coul) { uint index = FlatIndex(kind1, kind2); double sigma6 = sigmaSq[index] * sigmaSq[index] * sigmaSq[index]; sigma6 = std::max(sigma6, forcefield.sc_sigma_6); double dist6 = distSq * distSq * distSq; - double lambdaCoef = forcefield.sc_alpha * pow((1.0 - lambda), forcefield.sc_power); + double lambdaCoef = + forcefield.sc_alpha * pow((1.0 - lambda), forcefield.sc_power); double softDist6 = lambdaCoef * sigma6 + dist6; double softRsq = cbrt(softDist6); en = lambda * CalcCoulomb(softRsq, qi_qj_Fact, b); @@ -398,10 +377,9 @@ inline double FF_SWITCH_MARTINI::CalcCoulomb(const double distSq, } inline double FF_SWITCH_MARTINI::CalcCoulomb(const double distSq, - const double qi_qj_Fact, - const uint b) const -{ - if(forcefield.ewald) { + const double qi_qj_Fact, + const uint b) const { + if (forcefield.ewald) { double dist = sqrt(distSq); double val = forcefield.alpha[b] * dist; return qi_qj_Fact * erfc(val) / dist; @@ -413,35 +391,33 @@ inline double FF_SWITCH_MARTINI::CalcCoulomb(const double distSq, double rij_ronCoul_4 = distSq * distSq; double coul = -(A1 / 3.0) * rij_ronCoul_3 - (B1 / 4.0) * rij_ronCoul_4 - C1; - return qi_qj_Fact * diElectric_1 * (1.0 / dist + coul); + return qi_qj_Fact * diElectric_1 * (1.0 / dist + coul); } } -inline double FF_SWITCH_MARTINI::CalcCoulombVir(const double distSq, - const uint kind1, - const uint kind2, - const double qi_qj, - const double lambda, - const uint b) const -{ - if(forcefield.rCutCoulombSq[b] < distSq) +inline double +FF_SWITCH_MARTINI::CalcCoulombVir(const double distSq, const uint kind1, + const uint kind2, const double qi_qj, + const double lambda, const uint b) const { + if (forcefield.rCutCoulombSq[b] < distSq) return 0.0; - if(lambda >= 0.999999) { - //save computation time + if (lambda >= 0.999999) { + // save computation time return CalcCoulombVir(distSq, qi_qj, b); } double vir = 0.0; - if(forcefield.sc_coul) { + if (forcefield.sc_coul) { uint index = FlatIndex(kind1, kind2); double sigma6 = sigmaSq[index] * sigmaSq[index] * sigmaSq[index]; sigma6 = std::max(sigma6, forcefield.sc_sigma_6); double dist6 = distSq * distSq * distSq; - double lambdaCoef = forcefield.sc_alpha * pow((1.0 - lambda), forcefield.sc_power); + double lambdaCoef = + forcefield.sc_alpha * pow((1.0 - lambda), forcefield.sc_power); double softDist6 = lambdaCoef * sigma6 + dist6; double softRsq = cbrt(softDist6); double correction = distSq / softRsq; - //We need to fix the return value from calcVir + // We need to fix the return value from calcVir vir = lambda * correction * correction * CalcCoulombVir(softRsq, qi_qj, b); } else { vir = lambda * CalcCoulombVir(distSq, qi_qj, b); @@ -450,10 +426,9 @@ inline double FF_SWITCH_MARTINI::CalcCoulombVir(const double distSq, } inline double FF_SWITCH_MARTINI::CalcCoulombVir(const double distSq, - const double qi_qj, - const uint b) const -{ - if(forcefield.ewald) { + const double qi_qj, + const uint b) const { + if (forcefield.ewald) { double dist = sqrt(distSq); // M_2_SQRTPI is 2/sqrt(PI) double constValue = forcefield.alpha[b] * M_2_SQRTPI; @@ -468,53 +443,52 @@ inline double FF_SWITCH_MARTINI::CalcCoulombVir(const double distSq, double rij_ronCoul_3 = dist * distSq; double virCoul = A1 / rij_ronCoul_2 + B1 / rij_ronCoul_3; - return qi_qj * diElectric_1 * ( 1.0 / (dist * distSq) + virCoul / dist); + return qi_qj * diElectric_1 * (1.0 / (dist * distSq) + virCoul / dist); } } inline double FF_SWITCH_MARTINI::CalcdEndL(const double distSq, - const uint kind1, - const uint kind2, - const double lambda) const -{ - if(forcefield.rCutSq < distSq) + const uint kind1, const uint kind2, + const double lambda) const { + if (forcefield.rCutSq < distSq) return 0.0; uint index = FlatIndex(kind1, kind2); double sigma6 = sigmaSq[index] * sigmaSq[index] * sigmaSq[index]; sigma6 = std::max(sigma6, forcefield.sc_sigma_6); double dist6 = distSq * distSq * distSq; - double lambdaCoef = forcefield.sc_alpha * pow((1.0 - lambda), forcefield.sc_power); + double lambdaCoef = + forcefield.sc_alpha * pow((1.0 - lambda), forcefield.sc_power); double softDist6 = lambdaCoef * sigma6 + dist6; double softRsq = cbrt(softDist6); double fCoef = lambda * forcefield.sc_alpha * forcefield.sc_power / 6.0; - fCoef *= pow(1.0 - lambda, forcefield.sc_power - 1.0) * sigma6 / (softRsq * softRsq); + fCoef *= pow(1.0 - lambda, forcefield.sc_power - 1.0) * sigma6 / + (softRsq * softRsq); double dhdl = CalcEn(softRsq, index) + fCoef * CalcVir(softRsq, index); return dhdl; } -//Calculate the dE/dlambda for Coulomb energy -inline double FF_SWITCH_MARTINI::CalcCoulombdEndL(const double distSq, - const uint kind1, - const uint kind2, - const double qi_qj_Fact, - const double lambda, - uint b) const -{ - if(forcefield.rCutCoulombSq[b] < distSq) +// Calculate the dE/dlambda for Coulomb energy +inline double +FF_SWITCH_MARTINI::CalcCoulombdEndL(const double distSq, const uint kind1, + const uint kind2, const double qi_qj_Fact, + const double lambda, uint b) const { + if (forcefield.rCutCoulombSq[b] < distSq) return 0.0; double dhdl = 0.0; - if(forcefield.sc_coul) { + if (forcefield.sc_coul) { uint index = FlatIndex(kind1, kind2); double sigma6 = sigmaSq[index] * sigmaSq[index] * sigmaSq[index]; sigma6 = std::max(sigma6, forcefield.sc_sigma_6); double dist6 = distSq * distSq * distSq; - double lambdaCoef = forcefield.sc_alpha * pow((1.0 - lambda), forcefield.sc_power); + double lambdaCoef = + forcefield.sc_alpha * pow((1.0 - lambda), forcefield.sc_power); double softDist6 = lambdaCoef * sigma6 + dist6; double softRsq = cbrt(softDist6); double fCoef = lambda * forcefield.sc_alpha * forcefield.sc_power / 6.0; - fCoef *= pow(1.0 - lambda, forcefield.sc_power - 1.0) * sigma6 / (softRsq * softRsq); + fCoef *= pow(1.0 - lambda, forcefield.sc_power - 1.0) * sigma6 / + (softRsq * softRsq); dhdl = CalcCoulomb(softRsq, qi_qj_Fact, b) + fCoef * CalcCoulombVir(softRsq, qi_qj_Fact, b); } else { diff --git a/src/FixedWidthReader.h b/src/FixedWidthReader.h index 5be863ad4..90240ec00 100644 --- a/src/FixedWidthReader.h +++ b/src/FixedWidthReader.h @@ -1,71 +1,58 @@ -/******************************************************************************* -GPU OPTIMIZED MONTE CARLO (GOMC) 2.70 -Copyright (C) 2018 GOMC Group -A copy of the GNU General Public License can be found in the COPYRIGHT.txt -along with this program, also can be found at . -********************************************************************************/ +/****************************************************************************** +GPU OPTIMIZED MONTE CARLO (GOMC) Copyright (C) GOMC Group +A copy of the MIT License can be found in License.txt with this program or at +. +******************************************************************************/ #ifndef FIXED_WIDTH_READER_H #define FIXED_WIDTH_READER_H #include "BasicTypes.h" //For "uint" -#include "Reader.h" //Parent class #include "ConstField.h" //For ConstField kind. -#include "StrLib.h" //FromStr, StripWS +#include "Reader.h" //Parent class +#include "StrLib.h" //FromStr, StripWS #include "StrStrmLib.h" //For stringstream operators - -class FixedWidthReader : public Reader -{ +class FixedWidthReader : public Reader { public: - FixedWidthReader(std::string const& name, std::string const& alias, - const bool crit = true, const bool note = true): - Reader(name, alias, false, NULL, false, NULL, crit, note), line("") {} + FixedWidthReader(std::string const &name, std::string const &alias, + const bool crit = true, const bool note = true) + : Reader(name, alias, false, NULL, false, NULL, crit, note), line("") {} // this default constructor was defined for PDBSetup class to be able to // create objects without initializing right away. - FixedWidthReader(): - Reader("", "", false, NULL, false, NULL, true, true), line("") {} + FixedWidthReader() + : Reader("", "", false, NULL, false, NULL, true, true), line("") {} - //Functions to get values from file, using fields. - FixedWidthReader & Get(double & d, ConstField const& field) - { + // Functions to get values from file, using fields. + FixedWidthReader &Get(double &d, ConstField const &field) { sstrm::FromStr(d, Str(field)); return *this; } - FixedWidthReader & Get(float & f, ConstField const& field) - { + FixedWidthReader &Get(float &f, ConstField const &field) { sstrm::FromStr(f, Str(field)); return *this; } - FixedWidthReader & Get(uint & ui, ConstField const& field) - { + FixedWidthReader &Get(uint &ui, ConstField const &field) { sstrm::FromStr(ui, Str(field)); return *this; } - FixedWidthReader & Get(ulong & ul, ConstField const& field) - { + FixedWidthReader &Get(ulong &ul, ConstField const &field) { sstrm::FromStr(ul, Str(field)); return *this; } - FixedWidthReader & Get(std::string & s, ConstField const& field) - { + FixedWidthReader &Get(std::string &s, ConstField const &field) { s = sstrm::StripWS(Str(field)); return *this; } - FixedWidthReader & Get(char & c, ConstField const& field) - { + FixedWidthReader &Get(char &c, ConstField const &field) { c = line[field.START]; return *this; } - std::string GetLineCopy() const - { - return line; - } + std::string GetLineCopy() const { return line; } - //Gets line. - bool Read(std::string & str, ConstField const& field) - { + // Gets line. + bool Read(std::string &str, ConstField const &field) { if (GoodFileWData()) { std::getline(file, line); str = Str(field); @@ -73,16 +60,14 @@ class FixedWidthReader : public Reader return GoodFileWData(); } - void SetData(std::string const& name, std::string const& alias) - { + void SetData(std::string const &name, std::string const &alias) { fileName = name; fileAlias = alias; nameWAlias = fileAlias + ": \t" + fileName; } protected: - std::string Str(ConstField const& field) - { + std::string Str(ConstField const &field) { return line.substr(field.START, field.LENGTH); } std::string line; diff --git a/src/Forcefield.cpp b/src/Forcefield.cpp index e99dd1ea3..484233bb7 100644 --- a/src/Forcefield.cpp +++ b/src/Forcefield.cpp @@ -1,39 +1,32 @@ -/******************************************************************************* -GPU OPTIMIZED MONTE CARLO (GOMC) 2.70 -Copyright (C) 2018 GOMC Group -A copy of the GNU General Public License can be found in the COPYRIGHT.txt -along with this program, also can be found at . -********************************************************************************/ +/****************************************************************************** +GPU OPTIMIZED MONTE CARLO (GOMC) Copyright (C) GOMC Group +A copy of the MIT License can be found in License.txt with this program or at +. +******************************************************************************/ #include "Forcefield.h" //Header spec. -//Setup partner classes -#include "Setup.h" +// Setup partner classes +#include "FFExp6.h" #include "FFShift.h" #include "FFSwitch.h" #include "FFSwitchMartini.h" -#include "FFExp6.h" -#define _USE_MATH_DEFINES -#include +#include "Setup.h" -Forcefield::Forcefield() -{ +Forcefield::Forcefield() { particles = NULL; angles = NULL; - OneThree = false; //default behavior is to turn off 1-3 interaction + OneThree = false; // default behavior is to turn off 1-3 interaction OneFour = true; // to turn on 1-4 interaction OneN = true; // and turn on 1-n interaction } -Forcefield::~Forcefield() -{ - if(particles != NULL) +Forcefield::~Forcefield() { + if (particles != NULL) delete particles; - if( angles != NULL) + if (angles != NULL) delete angles; - } -void Forcefield::Init(const Setup& set) -{ +void Forcefield::Init(const Setup &set) { InitBasicVals(set.config.sys, set.config.in.ffKind); particles->Init(set.ff.mie, set.ff.nbfix); bonds.Init(set.ff.bond); @@ -41,10 +34,10 @@ void Forcefield::Init(const Setup& set) dihedrals.Init(set.ff.dih); } -void Forcefield::InitBasicVals(config_setup::SystemVals const& val, - config_setup::FFKind const& ffKind) -{ +void Forcefield::InitBasicVals(config_setup::SystemVals const &val, + config_setup::FFKind const &ffKind) { useLRC = val.ff.doTailCorr; + useIPC = val.ff.doImpulsePressureCorr; T_in_K = val.T.inKelvin; rCut = val.ff.cutoff; rCutSq = rCut * rCut; @@ -63,7 +56,7 @@ void Forcefield::InitBasicVals(config_setup::SystemVals const& val, rswitch = val.ff.rswitch; dielectric = val.elect.dielectric; - if(val.freeEn.enable) { + if (val.freeEn.enable) { sc_alpha = val.freeEn.scaleAlpha; sc_sigma = val.freeEn.scaleSigma; sc_power = val.freeEn.scalePower; @@ -81,7 +74,7 @@ void Forcefield::InitBasicVals(config_setup::SystemVals const& val, } sc_sigma_6 = pow(sc_sigma, 6.0); - for(uint b = 0 ; b < BOX_TOTAL; b++) { + for (uint b = 0; b < BOX_TOTAL; b++) { rCutCoulomb[b] = val.elect.cutoffCoulomb[b]; rCutCoulombSq[b] = rCutCoulomb[b] * rCutCoulomb[b]; alpha[b] = sqrt(-log(tolerance)) / rCutCoulomb[b]; @@ -98,37 +91,36 @@ void Forcefield::InitBasicVals(config_setup::SystemVals const& val, isFugacity = val.chemPot.isFugacity; #endif - if(vdwKind == val.ff.VDW_STD_KIND) + if (vdwKind == val.ff.VDW_STD_KIND) particles = new FFParticle(*this); - else if(vdwKind == val.ff.VDW_EXP6_KIND) + else if (vdwKind == val.ff.VDW_EXP6_KIND) particles = new FF_EXP6(*this); - else if(vdwKind == val.ff.VDW_SHIFT_KIND) + else if (vdwKind == val.ff.VDW_SHIFT_KIND) particles = new FF_SHIFT(*this); else if (vdwKind == val.ff.VDW_SWITCH_KIND && ffKind.isMARTINI) particles = new FF_SWITCH_MARTINI(*this); else if (vdwKind == val.ff.VDW_SWITCH_KIND && !ffKind.isMARTINI) particles = new FF_SWITCH(*this); else { - std::cout << "Undefined Potential Type detected!\n" << "Exiting!\n"; + std::cout << "Undefined Potential Type detected!\n" + << "Exiting!\n"; exit(EXIT_FAILURE); } - - if(ffKind.isMARTINI) + if (ffKind.isMARTINI) angles = new FFAngleMartini(); else angles = new FFAngles(); // Define type of interaction to be included. ex. 1-3, 1-4 and more - if(exckind == val.exclude.EXC_ONETWO_KIND) { + if (exckind == val.exclude.EXC_ONETWO_KIND) { OneThree = true, OneFour = true, OneN = true; - } else if(exckind == val.exclude.EXC_ONETHREE_KIND) { + } else if (exckind == val.exclude.EXC_ONETHREE_KIND) { OneThree = false, OneFour = true, OneN = true; - } else if(exckind == val.exclude.EXC_ONEFOUR_KIND) { + } else if (exckind == val.exclude.EXC_ONEFOUR_KIND) { OneThree = false, OneFour = false, OneN = true; } else { std::cout << "Error: Unknown exclude value.\n"; exit(EXIT_FAILURE); } - } diff --git a/src/Forcefield.h b/src/Forcefield.h index c2356cbaa..32d077978 100644 --- a/src/Forcefield.h +++ b/src/Forcefield.h @@ -1,83 +1,80 @@ -/******************************************************************************* -GPU OPTIMIZED MONTE CARLO (GOMC) 2.70 -Copyright (C) 2018 GOMC Group -A copy of the GNU General Public License can be found in the COPYRIGHT.txt -along with this program, also can be found at . -********************************************************************************/ +/****************************************************************************** +GPU OPTIMIZED MONTE CARLO (GOMC) Copyright (C) GOMC Group +A copy of the MIT License can be found in License.txt with this program or at +. +******************************************************************************/ #ifndef FORCEFIELD_H #define FORCEFIELD_H -//Member classes -#include "FFParticle.h" -#include "FFBonds.h" +// Member classes #include "FFAngles.h" +#include "FFBonds.h" #include "FFDihedrals.h" +#include "FFParticle.h" -namespace config_setup -{ -//class FFValues; +namespace config_setup { +// class FFValues; struct FFKind; -//class Temperature; +// class Temperature; struct SystemVals; -} +} // namespace config_setup class FFSetup; class Setup; class FFPrintout; struct FFParticle; -class Forcefield -{ +class Forcefield { public: friend class FFPrintout; Forcefield(); ~Forcefield(); - //Initialize contained FFxxxx structs from setup data - void Init(const Setup& set); - + // Initialize contained FFxxxx structs from setup data + void Init(const Setup &set); - FFParticle * particles; //!. -********************************************************************************/ +/****************************************************************************** +GPU OPTIMIZED MONTE CARLO (GOMC) Copyright (C) GOMC Group +A copy of the MIT License can be found in License.txt with this program or at +. +******************************************************************************/ #include "FreeEnergyOutput.h" -#include "PDBConst.h" -#include "OutConst.h" -#include "ConfigSetup.h" -#include +#include #include -FreeEnergyOutput::FreeEnergyOutput(OutputVars & v, System & sys) : - calcEn(sys.calcEnergy), freeEnVal(sys.statV.freeEnVal), - lambdaRef(sys.lambdaRef) -{ +#include "ConfigSetup.h" +#include "OutConst.h" +#include "PDBConst.h" + +FreeEnergyOutput::FreeEnergyOutput(OutputVars &v, System &sys) + : calcEn(sys.calcEnergy), freeEnVal(sys.statV.freeEnVal), + lambdaRef(sys.lambdaRef) { this->var = &v; for (uint b = 0; b < BOXES_WITH_U_NB; b++) { energyDiff[b] = NULL; } #if ENSEMBLE == NPT - //unit is K * molecule / A3 + // unit is K * molecule / A3 imposedP = sys.statV.pressure; #endif } -void FreeEnergyOutput::Init(pdb_setup::Atoms const& atoms, - config_setup::Output const& output) -{ +void FreeEnergyOutput::Init(pdb_setup::Atoms const &atoms, + config_setup::Output const &output) { stepsPerSample = freeEnVal.frequency; stepsPerOut = freeEnVal.frequency; enableOut = freeEnVal.enable; lambdaSize = freeEnVal.lambdaVDW.size(); iState = freeEnVal.iState; - if(enableOut) { + if (enableOut) { for (uint b = 0; b < BOXES_WITH_U_NB; ++b) { std::stringstream sstrm; std::string strKind, fileName; @@ -58,21 +56,19 @@ void FreeEnergyOutput::Init(pdb_setup::Atoms const& atoms, } } -std::string FreeEnergyOutput::GetString(double a, uint p) -{ +std::string FreeEnergyOutput::GetString(double a, uint p) { std::stringstream sstrm; std::string tempStr; sstrm << std::fixed << std::setprecision(p) << (a); - //sstrm.precision(p); - //sstrm >> tempStr; + // sstrm.precision(p); + // sstrm >> tempStr; tempStr = sstrm.str(); return tempStr; } -FreeEnergyOutput::~FreeEnergyOutput() -{ +FreeEnergyOutput::~FreeEnergyOutput() { for (uint b = 0; b < BOXES_WITH_U_NB; ++b) { - if(outF[b].is_open()) { + if (outF[b].is_open()) { outF[b].close(); } @@ -82,8 +78,7 @@ FreeEnergyOutput::~FreeEnergyOutput() } } -void FreeEnergyOutput::Sample(const ulong step) -{ +void FreeEnergyOutput::Sample(const ulong step) { if ((step + 1) % stepsPerSample == 0) { for (uint b = 0; b < BOXES_WITH_U_NB; ++b) { CalculateFreeEnergy(b); @@ -91,15 +86,14 @@ void FreeEnergyOutput::Sample(const ulong step) } } -void FreeEnergyOutput::DoOutput(const ulong step) -{ - //Write to histogram file, We don't check the equilibrium. +void FreeEnergyOutput::DoOutput(const ulong step) { + // Write to histogram file, We don't check the equilibrium. GOMC_EVENT_START(1, GomcProfileEvent::FREE_ENERGY_OUTPUT); for (uint b = 0; b < BOXES_WITH_U_NB; ++b) { if (outF[b].is_open()) { PrintData(b, step + 1); } else { - std::cerr << "Unable to write to file \"" << name[b] << "\" " + std::cerr << "Unable to write to file \"" << name[b] << "\" " << "(Free Energy file)" << std::endl; outF[b].close(); } @@ -107,21 +101,19 @@ void FreeEnergyOutput::DoOutput(const ulong step) GOMC_EVENT_STOP(1, GomcProfileEvent::FREE_ENERGY_OUTPUT); } -void FreeEnergyOutput::DoOutputRestart(const ulong step) -{} +void FreeEnergyOutput::DoOutputRestart(const ulong step) {} -void FreeEnergyOutput::PrintData(const uint b, const ulong step) -{ +void FreeEnergyOutput::PrintData(const uint b, const ulong step) { outF[b] << std::setw(11) << std::left << step << " "; outF[b] << std::setw(25) << std::right << std::fixed << Etotal << " "; outF[b] << std::setw(25) << dUdL_Coulomb[b].Total() << " "; outF[b] << std::setw(25) << dUdL_VDW[b].Total() << " "; - for(uint i = 0; i < lambdaSize; i++) { + for (uint i = 0; i < lambdaSize; i++) { outF[b] << std::setw(25) << energyDiff[b][i].Total() << " "; } #if ENSEMBLE == NVT - if(var->pressureCalc) { + if (var->pressureCalc) { outF[b] << std::setw(25) << PV; } #elif ENSEMBLE == NPT @@ -130,8 +122,7 @@ void FreeEnergyOutput::PrintData(const uint b, const ulong step) outF[b] << std::endl; } -void FreeEnergyOutput::WriteHeader(void) -{ +void FreeEnergyOutput::WriteHeader(void) { for (uint b = 0; b < BOXES_WITH_U_NB; ++b) { if (outF[b].is_open()) { std::string toPrint = ""; @@ -146,7 +137,7 @@ void FreeEnergyOutput::WriteHeader(void) toPrint += ")\n"; outF[b] << toPrint; - //We care about format + // We care about format outF[b] << std::setw(11) << std::left << "#Steps" << " "; outF[b] << std::setw(25) << std::right << "Total_En(kJ/mol)" << " "; toPrint = "dU/dL(Coulomb="; @@ -159,7 +150,7 @@ void FreeEnergyOutput::WriteHeader(void) outF[b] << std::setw(25) << std::right << toPrint << " "; std::string fixStr = "DelE(L->("; - for(uint i = 0; i < lambdaSize; i++) { + for (uint i = 0; i < lambdaSize; i++) { toPrint = fixStr; toPrint += GetString(freeEnVal.lambdaCoulomb[i], 4); toPrint += ","; @@ -168,7 +159,7 @@ void FreeEnergyOutput::WriteHeader(void) outF[b] << std::setw(25) << std::right << toPrint << " "; } #if ENSEMBLE == NVT - if(var->pressureCalc) { + if (var->pressureCalc) { outF[b] << std::setw(25) << std::right << "PV(kJ/mol)"; } #elif ENSEMBLE == NPT @@ -178,15 +169,14 @@ void FreeEnergyOutput::WriteHeader(void) outF[b] << std::setprecision(10); outF[b].setf(std::ios_base::right, std::ios_base::adjustfield); } else - std::cerr << "Unable to write to file \"" << name[b] << "\" " + std::cerr << "Unable to write to file \"" << name[b] << "\" " << "(Free Energy file)" << std::endl; } } -void FreeEnergyOutput::CalculateFreeEnergy(const uint b) -{ +void FreeEnergyOutput::CalculateFreeEnergy(const uint b) { #if ENSEMBLE == NVT - if(var->pressureCalc) { + if (var->pressureCalc) { PV = var->pressure[b] * var->volumeRef[b] * unit::BAR_TO_K_MOLECULE_PER_A3; PV *= unit::K_TO_KJ_PER_MOL; } @@ -196,20 +186,20 @@ void FreeEnergyOutput::CalculateFreeEnergy(const uint b) #endif Etotal = var->energyRef[b].Total() * unit::K_TO_KJ_PER_MOL; uint molIndex = lambdaRef.GetMolIndex(b); - //Reset the energy value + // Reset the energy value dUdL_VDW[b].Zero(); dUdL_Coulomb[b].Zero(); - for(uint i = 0; i < lambdaSize; i++) { + for (uint i = 0; i < lambdaSize; i++) { energyDiff[b][i].Zero(); } - //Calculate delta E and dE/dLambda for all lambda states + // Calculate delta E and dE/dLambda for all lambda states calcEn.EnergyChange(energyDiff[b], dUdL_VDW[b], dUdL_Coulomb[b], freeEnVal.lambdaVDW, freeEnVal.lambdaCoulomb, iState, molIndex, b); - //Convert to kJ/mol + // Convert to kJ/mol dUdL_VDW[b] *= unit::K_TO_KJ_PER_MOL; dUdL_Coulomb[b] *= unit::K_TO_KJ_PER_MOL; - for(uint i = 0; i < lambdaSize; i++) { + for (uint i = 0; i < lambdaSize; i++) { energyDiff[b][i] *= unit::K_TO_KJ_PER_MOL; } } diff --git a/src/FreeEnergyOutput.h b/src/FreeEnergyOutput.h index cc0245100..79d348752 100644 --- a/src/FreeEnergyOutput.h +++ b/src/FreeEnergyOutput.h @@ -1,40 +1,39 @@ -/******************************************************************************* -GPU OPTIMIZED MONTE CARLO (GOMC) 2.70 -Copyright (C) 2018 GOMC Group -A copy of the GNU General Public License can be found in the COPYRIGHT.txt -along with this program, also can be found at . -********************************************************************************/ -#ifndef FREEENERGY_OUTPUT_H -#define FREEENERGY_OUTPUT_H +/****************************************************************************** +GPU OPTIMIZED MONTE CARLO (GOMC) Copyright (C) GOMC Group +A copy of the MIT License can be found in License.txt with this program or at +. +******************************************************************************/ +#ifndef FREE_ENERGY_OUTPUT_H +#define FREE_ENERGY_OUTPUT_H -#include #include +#include -#include "OutputAbstracts.h" -#include "OutputVars.h" #include "../lib/BasicTypes.h" //For ulong, uint -#include "../lib/StrLib.h" #include "../lib/Lambda.h" -#include "System.h" -#include "PDBSetup.h" //For atoms class. -#include "EnergyTypes.h" +#include "../lib/StrLib.h" #include "CalculateEnergy.h" +#include "EnergyTypes.h" +#include "OutputAbstracts.h" +#include "OutputVars.h" +#include "PDBSetup.h" //For atoms class. +#include "System.h" #include "UnitConst.h" //For unit conversion factors struct FreeEnergyOutput : OutputableBase { - - FreeEnergyOutput(OutputVars & v, System & sys); + FreeEnergyOutput(OutputVars &v, System &sys); ~FreeEnergyOutput(); virtual void Sample(const ulong step); - //No additional init. - virtual void Init(pdb_setup::Atoms const& atoms, - config_setup::Output const& output); + // No additional init. + virtual void Init(pdb_setup::Atoms const &atoms, + config_setup::Output const &output); virtual void DoOutput(const ulong step); virtual void DoOutputRestart(const ulong step); + private: void PrintData(const uint b, const ulong step); void CalculateFreeEnergy(const uint b); @@ -42,20 +41,20 @@ struct FreeEnergyOutput : OutputableBase { std::string GetString(double a, uint p); uint stepsPerSample; - const CalculateEnergy& calcEn; - const config_setup::FreeEnergy& freeEnVal; - const Lambda& lambdaRef; + const CalculateEnergy &calcEn; + const config_setup::FreeEnergy &freeEnVal; + const Lambda &lambdaRef; Energy dUdL_VDW[BOXES_WITH_U_NB], dUdL_Coulomb[BOXES_WITH_U_NB]; Energy *energyDiff[BOXES_WITH_U_NB]; - double PV; // Pressure * Volume - double Etotal; //Total Energy + double PV; // Pressure * Volume + double Etotal; // Total Energy uint lambdaSize, iState; std::ofstream outF[BOXES_WITH_U_NB]; std::string name[BOXES_WITH_U_NB]; #if ENSEMBLE == NPT - double imposedP; //imposed pressure in NPT + double imposedP; // imposed pressure in NPT #endif }; -#endif /*HIST_OUTPUT_H*/ +#endif /*FREE_ENERGY_OUTPUT_H*/ diff --git a/src/FxdWidthWrtr.h b/src/FxdWidthWrtr.h index 92081fd9b..d03766dd5 100644 --- a/src/FxdWidthWrtr.h +++ b/src/FxdWidthWrtr.h @@ -1,32 +1,24 @@ -/******************************************************************************* -GPU OPTIMIZED MONTE CARLO (GOMC) 2.70 -Copyright (C) 2018 GOMC Group -A copy of the GNU General Public License can be found in the COPYRIGHT.txt -along with this program, also can be found at . -********************************************************************************/ -#ifndef FXD_WIDTH_WRTR -#define FXD_WIDTH_WRTR +/****************************************************************************** +GPU OPTIMIZED MONTE CARLO (GOMC) Copyright (C) GOMC Group +A copy of the MIT License can be found in License.txt with this program or at +. +******************************************************************************/ +#ifndef FXD_WIDTH_WRTR_H +#define FXD_WIDTH_WRTR_H struct FxdWidthWrtr : Writer { + FxdWidthWrtr(std::string const &nm, std::string const &als, const bool crit, + const bool note) + : Writer(nm, als, crit, note) {} - FxdWidthWrtr(std::string const& nm, std::string const& als, - const bool crit, const bool note) : - Writer(nm, als, crit, note) - { - } - - FxdWidthWrtr & Put(const unsigned int strtIdx, - const unsigned int len, - const unsigned int ui, - const char algn = 'l') - { - } + FxdWidthWrtr &Put(const unsigned int strtIdx, const unsigned int len, + const unsigned int ui, const char algn = 'l') {} // int, uint, float, double, long, string, char *, bool - //Put(...) + // Put(...) // For flt/dbl, max width = 7; otherwise use full width // Used fixed but have PutSN (sci. not.) function that does non-fixed for // flt. // Align left by default, but accept right alignment if necessary. } -#endif /*FXD_WIDTH_WRTR*/ +#endif /*FXD_WIDTH_WRTR_H*/ diff --git a/src/GOMCEventsProfile.h b/src/GOMCEventsProfile.h index 15102cdfc..eab43a605 100644 --- a/src/GOMCEventsProfile.h +++ b/src/GOMCEventsProfile.h @@ -15,19 +15,18 @@ // struct GomcProfileEvent { typedef enum { - #define GOMC_PROFILE_EVENT(a,b) a, - #include "GOMCEventsProfileDef.h" - #undef GOMC_PROFILE_EVENT +#define GOMC_PROFILE_EVENT(a, b) a, +#include "GOMCEventsProfileDef.h" +#undef GOMC_PROFILE_EVENT EventsCount } Event; }; -char const* const GomcProfileEventStr[] = { - #define GOMC_PROFILE_EVENT(a,b) b, - #include "GOMCEventsProfileDef.h" - #undef GOMC_PROFILE_EVENT - 0 -}; +char const *const GomcProfileEventStr[] = { +#define GOMC_PROFILE_EVENT(a, b) b, +#include "GOMCEventsProfileDef.h" +#undef GOMC_PROFILE_EVENT + 0}; #undef GOMC_PROFILE_START #undef GOMC_PROFILE_STOP @@ -39,147 +38,146 @@ char const* const GomcProfileEventStr[] = { #undef GOMC_EVENT_RANGE_2 // -// Enable NVTX instrumentation for nvvp or Nsight profiling -// GOMC_CUDA build by defining GOMC_NVTX_ENABLED in CMake +// Enable NVTX instrumentation for nsys profiling of GOMC_CUDA builds by +// defining GOMC_NVTX_ENABLED in CMake (using the metamake -p option) // #if defined(GOMC_CUDA) && defined(GOMC_NVTX_ENABLED) - +// Not sure how else to get the CUDA version, since we don't use nvcc to compile +// this file +#include +// Need NVTX V3 or later and only CUDA >= 10 has NVTX V3+ #if CUDART_VERSION >= 10000 -//#include // CUDA >= 10 has NVTX V3+ -#include // CUDA >= 10 has NVTX V3+ +#include #else -#error NVTXv3 requires CUDA 10.0 or greater -//#include // CUDA < 10 has NVTX V2 +#error "GOMC profiling requires CUDA 10.0 or later" #endif #include // start profiling -#define GOMC_PROFILE_START() \ - do { \ - cudaProfilerStart(); \ - } while (0) // must terminate with semi-colon +#define GOMC_PROFILE_START() \ + do { \ + cudaProfilerStart(); \ + } while (0) // must terminate with semi-colon // stop profiling -#define GOMC_PROFILE_STOP() \ - do { \ - cudaProfilerStop(); \ - } while (0) // must terminate with semi-colon +#define GOMC_PROFILE_STOP() \ + do { \ + cudaProfilerStop(); \ + } while (0) // must terminate with semi-colon // C++ note: declaring const variables implies static (internal) linkage, // and you have to explicitly specify "extern" to get external linkage. const uint32_t GOMC_nvtx_colors[] = { - 0x0000ff00, - 0x000000ff, - 0x00ffff00, - 0x00ff00ff, - 0x0000ffff, - 0x00ff0000, - 0x00006600, - 0x00663300, - 0x00000000, - 0x007300e6, - 0x00ff8c00, + 0x0000ff00, 0x000000ff, 0x00ffff00, 0x00ff00ff, 0x0000ffff, 0x00ff0000, + 0x00006600, 0x00663300, 0x00000000, 0x007300e6, 0x00ff8c00, }; -const int GOMC_nvtx_colors_len = sizeof(GOMC_nvtx_colors)/sizeof(uint32_t); +const int GOMC_nvtx_colors_len = sizeof(GOMC_nvtx_colors) / sizeof(uint32_t); -#define GOMC_REGISTER_EVENT(name,cid) \ - do { } while(0) // must terminate with semi-colon +#define GOMC_REGISTER_EVENT(name, cid) \ + do { \ + } while (0) // must terminate with semi-colon // start recording an event -#define GOMC_EVENT_START(eon,id) \ - do { \ - if (eon) { \ - int color_id = id; \ - color_id = color_id % GOMC_nvtx_colors_len; \ - nvtxEventAttributes_t eventAttrib = {0}; \ - eventAttrib.version = NVTX_VERSION; \ - eventAttrib.size = NVTX_EVENT_ATTRIB_STRUCT_SIZE; \ - eventAttrib.colorType = NVTX_COLOR_ARGB; \ - eventAttrib.color = GOMC_nvtx_colors[color_id]; \ - eventAttrib.messageType = NVTX_MESSAGE_TYPE_ASCII; \ - eventAttrib.message.ascii = GomcProfileEventStr[id]; \ - nvtxRangePushEx(&eventAttrib); \ - } \ - } while(0) // must terminate with semi-colon +#define GOMC_EVENT_START(eon, id) \ + do { \ + if (eon) { \ + int color_id = id; \ + color_id = color_id % GOMC_nvtx_colors_len; \ + nvtxEventAttributes_t eventAttrib = {0}; \ + eventAttrib.version = NVTX_VERSION; \ + eventAttrib.size = NVTX_EVENT_ATTRIB_STRUCT_SIZE; \ + eventAttrib.colorType = NVTX_COLOR_ARGB; \ + eventAttrib.color = GOMC_nvtx_colors[color_id]; \ + eventAttrib.messageType = NVTX_MESSAGE_TYPE_ASCII; \ + eventAttrib.message.ascii = GomcProfileEventStr[id]; \ + nvtxRangePushEx(&eventAttrib); \ + } \ + } while (0) // must terminate with semi-colon // start recording an event -#define GOMC_EVENT_START_EX(eon,id,str) \ - do { \ - if (eon) { \ - int color_id = id; \ - color_id = color_id % GOMC_nvtx_colors_len; \ - nvtxEventAttributes_t eventAttrib = {0}; \ - eventAttrib.version = NVTX_VERSION; \ - eventAttrib.size = NVTX_EVENT_ATTRIB_STRUCT_SIZE; \ - eventAttrib.colorType = NVTX_COLOR_ARGB; \ - eventAttrib.color = GOMC_nvtx_colors[color_id]; \ - eventAttrib.messageType = NVTX_MESSAGE_TYPE_ASCII; \ - eventAttrib.message.ascii = str; \ - nvtxRangePushEx(&eventAttrib); \ - } \ - } while(0) // must terminate with semi-colon +#define GOMC_EVENT_START_EX(eon, id, str) \ + do { \ + if (eon) { \ + int color_id = id; \ + color_id = color_id % GOMC_nvtx_colors_len; \ + nvtxEventAttributes_t eventAttrib = {0}; \ + eventAttrib.version = NVTX_VERSION; \ + eventAttrib.size = NVTX_EVENT_ATTRIB_STRUCT_SIZE; \ + eventAttrib.colorType = NVTX_COLOR_ARGB; \ + eventAttrib.color = GOMC_nvtx_colors[color_id]; \ + eventAttrib.messageType = NVTX_MESSAGE_TYPE_ASCII; \ + eventAttrib.message.ascii = str; \ + nvtxRangePushEx(&eventAttrib); \ + } \ + } while (0) // must terminate with semi-colon // stop recording an event -#define GOMC_EVENT_STOP(eon,id) \ - do { \ - if (eon) { \ - nvtxRangePop(); \ - } \ - } while (0) // must terminate with semi-colon +#define GOMC_EVENT_STOP(eon, id) \ + do { \ + if (eon) { \ + nvtxRangePop(); \ + } \ + } while (0) // must terminate with semi-colon // embed event recording in class to automatically pop when destroyed class GOMC_NVTX_Tracer { - protected: - int evon; // is event on? - public: - GOMC_NVTX_Tracer(int eon, int id = 0) : evon(eon) { - GOMC_EVENT_START(eon, id); - } - ~GOMC_NVTX_Tracer() { GOMC_EVENT_STOP(evon, 0); } +protected: + int evon; // is event on? +public: + GOMC_NVTX_Tracer(int eon, int id = 0) : evon(eon) { + GOMC_EVENT_START(eon, id); + } + ~GOMC_NVTX_Tracer() { GOMC_EVENT_STOP(evon, 0); } }; // call GOMC_EVENT_RANGE at beginning of function to push event recording // destructor is automatically called on return to pop event recording -#define GOMC_EVENT_RANGE(eon,id) \ - GOMC_NVTX_Tracer namd_nvtx_tracer(eon,id) - // must terminate with semi-colon +#define GOMC_EVENT_RANGE(eon, id) GOMC_NVTX_Tracer namd_nvtx_tracer(eon, id) +// must terminate with semi-colon #if defined(GOMC_PROFILE_EVENT_LAYER_2) -#define GOMC_EVENT_RANGE_2(eon,id) \ - GOMC_EVENT_RANGE(eon,id) +#define GOMC_EVENT_RANGE_2(eon, id) GOMC_EVENT_RANGE(eon, id) #else -#define GOMC_EVENT_RANGE_2(eon,id) \ - do { } while(0) // must terminate with semi-colon +#define GOMC_EVENT_RANGE_2(eon, id) \ + do { \ + } while (0) // must terminate with semi-colon #endif - #else // // Otherwise all profiling macros become no-ops. // -#define GOMC_PROFILE_START() \ - do { } while(0) // must terminate with semi-colon +#define GOMC_PROFILE_START() \ + do { \ + } while (0) // must terminate with semi-colon -#define GOMC_PROFILE_STOP() \ - do { } while(0) // must terminate with semi-colon +#define GOMC_PROFILE_STOP() \ + do { \ + } while (0) // must terminate with semi-colon -#define GOMC_REGISTER_EVENT(name,cid) \ - do { } while(0) // must terminate with semi-colon +#define GOMC_REGISTER_EVENT(name, cid) \ + do { \ + } while (0) // must terminate with semi-colon -#define GOMC_EVENT_START(eon,id) \ - do { } while(0) // must terminate with semi-colon +#define GOMC_EVENT_START(eon, id) \ + do { \ + } while (0) // must terminate with semi-colon -#define GOMC_EVENT_START_EX(eon,id,str) \ - do { } while(0) // must terminate with semi-colon +#define GOMC_EVENT_START_EX(eon, id, str) \ + do { \ + } while (0) // must terminate with semi-colon -#define GOMC_EVENT_STOP(eon,id) \ - do { } while(0) // must terminate with semi-colon +#define GOMC_EVENT_STOP(eon, id) \ + do { \ + } while (0) // must terminate with semi-colon -#define GOMC_EVENT_RANGE(eon,id) \ - do { } while(0) // must terminate with semi-colon +#define GOMC_EVENT_RANGE(eon, id) \ + do { \ + } while (0) // must terminate with semi-colon -#define GOMC_EVENT_RANGE_2(eon,id) \ - do { } while(0) // must terminate with semi-colon +#define GOMC_EVENT_RANGE_2(eon, id) \ + do { \ + } while (0) // must terminate with semi-colon #endif // GOMC_CUDA && GOMC_NVTX_ENABLED diff --git a/src/GOMCEventsProfileDef.h b/src/GOMCEventsProfileDef.h index 921b9c516..aa6e82806 100644 --- a/src/GOMCEventsProfileDef.h +++ b/src/GOMCEventsProfileDef.h @@ -1,3 +1,11 @@ +/****************************************************************************** +GPU OPTIMIZED MONTE CARLO (GOMC) 2.75 +Copyright (C) 2022 GOMC Group +A copy of the MIT License can be found in License.txt +along with this program. also can be found at +. +*******************************************************************************/ +// Provides a readable label for each user-defined profiling event GOMC_PROFILE_EVENT(INITIALIZE, "initialization") GOMC_PROFILE_EVENT(MC_RUN, "MC_run") GOMC_PROFILE_EVENT(DESTRUCTION, "destruction") @@ -46,7 +54,7 @@ GOMC_PROFILE_EVENT(PREP_VOL_TRANSFER, "prepare_volumeChange_move") GOMC_PROFILE_EVENT(PREP_TARGETED_SWAP, "prepare_targetedSwap_move") GOMC_PROFILE_EVENT(PREP_INTRA_TARGETED_SWAP, "prepare_intraTargetedSwap_move") GOMC_PROFILE_EVENT(PREP_NEMTMC, "prepare_NEMTMC_move") -//transform MC moves +// transform MC moves GOMC_PROFILE_EVENT(TRANS_DISPLACE, "transform_translate_move") GOMC_PROFILE_EVENT(TRANS_ROTATE, "transform_rotate_move") GOMC_PROFILE_EVENT(TRANS_MULTIPARTICLE, "transform_multiParticle_move") @@ -59,9 +67,10 @@ GOMC_PROFILE_EVENT(TRANS_SWAP, "transform_swap_move") GOMC_PROFILE_EVENT(TRANS_MEMC, "transform_MEMC_move") GOMC_PROFILE_EVENT(TRANS_VOL_TRANSFER, "transform_volumeChange_move") GOMC_PROFILE_EVENT(TRANS_TARGETED_SWAP, "transform_targetedSwap_move") -GOMC_PROFILE_EVENT(TRANS_INTRA_TARGETED_SWAP, "transform_intraTargetedSwap_move") +GOMC_PROFILE_EVENT(TRANS_INTRA_TARGETED_SWAP, + "transform_intraTargetedSwap_move") GOMC_PROFILE_EVENT(TRANS_NEMTMC, "transform_NEMTMC_move") -//calcEn MC moves +// calcEn MC moves GOMC_PROFILE_EVENT(CALC_EN_DISPLACE, "cal_energy_translate_move") GOMC_PROFILE_EVENT(CALC_EN_ROTATE, "cal_energy_rotate_move") GOMC_PROFILE_EVENT(CALC_EN_MULTIPARTICLE, "cal_energy_multiParticle_move") @@ -74,9 +83,10 @@ GOMC_PROFILE_EVENT(CALC_EN_SWAP, "cal_energy_swap_move") GOMC_PROFILE_EVENT(CALC_EN_MEMC, "cal_energy_MEMC_move") GOMC_PROFILE_EVENT(CALC_EN_VOL_TRANSFER, "cal_energy_volumeChange_move") GOMC_PROFILE_EVENT(CALC_EN_TARGETED_SWAP, "cal_energy_targetedSwap_move") -GOMC_PROFILE_EVENT(CALC_EN_INTRA_TARGETED_SWAP, "cal_energy_intraTargetedSwap_move") +GOMC_PROFILE_EVENT(CALC_EN_INTRA_TARGETED_SWAP, + "cal_energy_intraTargetedSwap_move") GOMC_PROFILE_EVENT(CALC_EN_NEMTMC, "cal_energy_NEMTMC_move") -//accept MC moves +// accept MC moves GOMC_PROFILE_EVENT(ACC_DISPLACE, "accept_translate_move") GOMC_PROFILE_EVENT(ACC_ROTATE, "accept_rotate_move") GOMC_PROFILE_EVENT(ACC_MULTIPARTICLE, "accept_multiParticle_move") @@ -92,7 +102,8 @@ GOMC_PROFILE_EVENT(ACC_TARGETED_SWAP, "accept_targetedSwap_move") GOMC_PROFILE_EVENT(ACC_INTRA_TARGETED_SWAP, "accept_intraTargetedSwap_move") GOMC_PROFILE_EVENT(ACC_NEMTMC, "accept_NEMTMC_move") // energy, virial, force term for LJ and real part of Ewald -GOMC_PROFILE_EVENT(EN_SYSTEM_TOTAL, "energy_system_total(intra,inter,self,corr)") +GOMC_PROFILE_EVENT(EN_SYSTEM_TOTAL, + "energy_system_total(intra,inter,self,corr)") GOMC_PROFILE_EVENT(EN_BOX_INTRA, "energy_box_intra(intra,self,corr)") GOMC_PROFILE_EVENT(EN_BOX_INTER, "energy_box_inter") GOMC_PROFILE_EVENT(EN_BOX_FORCE, "energy_box_force") @@ -141,8 +152,4 @@ GOMC_PROFILE_EVENT(DUMMY_EVENT18, "Dummy Event18") GOMC_PROFILE_EVENT(DUMMY_EVENT19, "Dummy Event19") GOMC_PROFILE_EVENT(DUMMY_EVENT20, "Dummy Event20") GOMC_PROFILE_EVENT(DUMMY_EVENT21, "Dummy Event21") -GOMC_PROFILE_EVENT(DUMMY_EVENT22, "Dummy Event22") - - - - +GOMC_PROFILE_EVENT(DUMMY_EVENT22, "Dummy Event22") \ No newline at end of file diff --git a/src/GPU/CUDAMemoryManager.cu b/src/GPU/CUDAMemoryManager.cu index 1555dd860..3b6c14a62 100644 --- a/src/GPU/CUDAMemoryManager.cu +++ b/src/GPU/CUDAMemoryManager.cu @@ -1,43 +1,45 @@ -/******************************************************************************* -GPU OPTIMIZED MONTE CARLO (GOMC) 2.70 -Copyright (C) 2018 GOMC Group -A copy of the GNU General Public License can be found in the COPYRIGHT.txt -along with this program, also can be found at . -********************************************************************************/ +/****************************************************************************** +GPU OPTIMIZED MONTE CARLO (GOMC) Copyright (C) GOMC Group +A copy of the MIT License can be found in License.txt with this program or at +. +******************************************************************************/ #include "CUDAMemoryManager.cuh" #ifdef GOMC_CUDA long long CUDAMemoryManager::totalAllocatedBytes = 0; -std::unordered_map > CUDAMemoryManager::allocatedPointers; +std::unordered_map> + CUDAMemoryManager::allocatedPointers; - -cudaError_t CUDAMemoryManager::mallocMemory(void **address, unsigned int size, std::string var_name) -{ +cudaError_t CUDAMemoryManager::mallocMemory(void **address, unsigned int size, + std::string var_name) { cudaError_t ret = cudaMalloc(address, size); allocatedPointers[*address] = make_pair(size, var_name); totalAllocatedBytes += size; + if (size == 0) { + std::cout << "Warning! You are trying to allocate " << var_name + << " with a size of zero bytes!\n"; + } return ret; } -cudaError_t CUDAMemoryManager::freeMemory(void *address, std::string var_name) -{ - if(allocatedPointers.find(address) != allocatedPointers.end()) { +cudaError_t CUDAMemoryManager::freeMemory(void *address, std::string var_name) { + if (allocatedPointers.find(address) != allocatedPointers.end()) { totalAllocatedBytes -= allocatedPointers[address].first; allocatedPointers.erase(address); - } else { - std::cout << "Warning! You are trying to free " << var_name << " where it was freed\n" << - "\tor never been allocated before!\n"; + } else if (address != nullptr) { + std::cout << "Warning! You are trying to free " << var_name + << " but it has already been freed\n" + << "\tor was never allocated!\n"; } return cudaFree(address); } -bool CUDAMemoryManager::isFreed() -{ +bool CUDAMemoryManager::isFreed() { bool ret = allocatedPointers.size() == 0; - while(allocatedPointers.size() != 0) { + while (allocatedPointers.size() != 0) { auto it = allocatedPointers.begin(); - std::cout << "You forgot to free memory " << it->second.second - << " with " << it->second.first << " bytes allocated to it!\n"; + std::cout << "You forgot to free memory " << it->second.second << " with " + << it->second.first << " bytes allocated!\n"; std::cout << "I am going to free it for you!\n"; freeMemory(it->first, it->second.second); } diff --git a/src/GPU/CUDAMemoryManager.cuh b/src/GPU/CUDAMemoryManager.cuh index 8bffa3409..9a902f31d 100644 --- a/src/GPU/CUDAMemoryManager.cuh +++ b/src/GPU/CUDAMemoryManager.cuh @@ -1,29 +1,33 @@ -/******************************************************************************* -GPU OPTIMIZED MONTE CARLO (GOMC) 2.70 -Copyright (C) 2018 GOMC Group -A copy of the GNU General Public License can be found in the COPYRIGHT.txt -along with this program, also can be found at . -********************************************************************************/ -#pragma once +/****************************************************************************** +GPU OPTIMIZED MONTE CARLO (GOMC) Copyright (C) GOMC Group +A copy of the MIT License can be found in License.txt with this program or at +. +******************************************************************************/ +#ifndef CUDA_MEMORY_MANAGER_H +#define CUDA_MEMORY_MANAGER_H + #ifdef GOMC_CUDA #include #include -#include #include +#include -#define CUMALLOC(address,size) CUDAMemoryManager::mallocMemory(address,size,#address) -#define CUFREE(address) CUDAMemoryManager::freeMemory(address,#address) +#define CUMALLOC(address, size) \ + CUDAMemoryManager::mallocMemory(address, size, #address) +#define CUFREE(address) CUDAMemoryManager::freeMemory(address, #address) -class CUDAMemoryManager -{ +class CUDAMemoryManager { public: - static cudaError_t mallocMemory(void **address, unsigned int size, std::string var_name); + static cudaError_t mallocMemory(void **address, unsigned int size, + std::string var_name); static cudaError_t freeMemory(void *address, std::string var_name); static bool isFreed(); private: static long long totalAllocatedBytes; - static std::unordered_map > allocatedPointers; + static std::unordered_map> + allocatedPointers; }; #endif +#endif /*CUDA_MEMORY_MANAGER_H*/ diff --git a/src/GPU/CalculateEnergyCUDAKernel.cu b/src/GPU/CalculateEnergyCUDAKernel.cu index cfcc80837..e888fa1d4 100644 --- a/src/GPU/CalculateEnergyCUDAKernel.cu +++ b/src/GPU/CalculateEnergyCUDAKernel.cu @@ -1,42 +1,34 @@ -/******************************************************************************* -GPU OPTIMIZED MONTE CARLO (GOMC) 2.70 -Copyright (C) 2018 GOMC Group -A copy of the GNU General Public License can be found in the COPYRIGHT.txt -along with this program, also can be found at . -********************************************************************************/ +/****************************************************************************** +GPU OPTIMIZED MONTE CARLO (GOMC) Copyright (C) GOMC Group +A copy of the MIT License can be found in License.txt with this program or at +. +******************************************************************************/ #ifdef GOMC_CUDA #include -#include "cub/cub.cuh" #include -#include "ConstantDefinitionsCUDAKernel.cuh" -#include "CalculateMinImageCUDAKernel.cuh" -#include "CalculateForceCUDAKernel.cuh" -#include "CalculateEnergyCUDAKernel.cuh" -#include "CUDAMemoryManager.cuh" + #include + +#include "CUDAMemoryManager.cuh" +#include "CalculateEnergyCUDAKernel.cuh" +#include "CalculateForceCUDAKernel.cuh" +#include "CalculateMinImageCUDAKernel.cuh" +#include "ConstantDefinitionsCUDAKernel.cuh" +#include "cub/cub.cuh" #define NUMBER_OF_NEIGHBOR_CELL 27 using namespace cub; -void CallBoxInterGPU(VariablesCUDA *vars, - const std::vector &cellVector, +void CallBoxInterGPU(VariablesCUDA *vars, const std::vector &cellVector, const std::vector &cellStartIndex, - const std::vector > &neighborList, - XYZArray const &coords, - BoxDimensions const &boxAxes, + const std::vector> &neighborList, + XYZArray const &coords, BoxDimensions const &boxAxes, bool electrostatic, const std::vector &particleCharge, const std::vector &particleKind, - const std::vector &particleMol, - double &REn, - double &LJEn, - bool sc_coul, - double sc_sigma_6, - double sc_alpha, - double qqFact, - uint sc_power, - uint const box) -{ + const std::vector &particleMol, double &REn, + double &LJEn, bool sc_coul, double sc_sigma_6, + double sc_alpha, uint sc_power, uint const box) { int atomNumber = coords.Count(); int neighborListCount = neighborList.size() * NUMBER_OF_NEIGHBOR_CELL; int numberOfCells = neighborList.size(); @@ -55,96 +47,70 @@ void CallBoxInterGPU(VariablesCUDA *vars, // Convert neighbor list to 1D array std::vector neighborlist1D(neighborListCount); - for(int i = 0; i < neighborList.size(); i++) { - for(int j = 0; j < NUMBER_OF_NEIGHBOR_CELL; j++) { + for (int i = 0; i < neighborList.size(); i++) { + for (int j = 0; j < NUMBER_OF_NEIGHBOR_CELL; j++) { neighborlist1D[i * NUMBER_OF_NEIGHBOR_CELL + j] = neighborList[i][j]; } } - CUMALLOC((void**) &gpu_neighborList, neighborListCount * sizeof(int)); - CUMALLOC((void**) &gpu_cellStartIndex, cellStartIndex.size() * sizeof(int)); - CUMALLOC((void**) &gpu_particleCharge, particleCharge.size() * sizeof(double)); - CUMALLOC((void**) &gpu_particleKind, particleKind.size() * sizeof(int)); - CUMALLOC((void**) &gpu_particleMol, particleMol.size() * sizeof(int)); - CUMALLOC((void**) &gpu_LJEn, energyVectorLen * sizeof(double)); - CUMALLOC((void**) &gpu_final_LJEn, sizeof(double)); + CUMALLOC((void **)&gpu_neighborList, neighborListCount * sizeof(int)); + CUMALLOC((void **)&gpu_cellStartIndex, cellStartIndex.size() * sizeof(int)); + CUMALLOC((void **)&gpu_particleCharge, + particleCharge.size() * sizeof(double)); + CUMALLOC((void **)&gpu_particleKind, particleKind.size() * sizeof(int)); + CUMALLOC((void **)&gpu_particleMol, particleMol.size() * sizeof(int)); + CUMALLOC((void **)&gpu_LJEn, energyVectorLen * sizeof(double)); + CUMALLOC((void **)&gpu_final_LJEn, sizeof(double)); if (electrostatic) { - CUMALLOC((void**) &gpu_REn, energyVectorLen * sizeof(double)); - CUMALLOC((void**) &gpu_final_REn, sizeof(double)); + CUMALLOC((void **)&gpu_REn, energyVectorLen * sizeof(double)); + CUMALLOC((void **)&gpu_final_REn, sizeof(double)); } // Copy necessary data to GPU - cudaMemcpy(gpu_neighborList, &neighborlist1D[0], neighborListCount * sizeof(int), cudaMemcpyHostToDevice); - cudaMemcpy(gpu_cellStartIndex, &cellStartIndex[0], cellStartIndex.size() * sizeof(int), cudaMemcpyHostToDevice); - cudaMemcpy(vars->gpu_cellVector, &cellVector[0], atomNumber * sizeof(int), cudaMemcpyHostToDevice); - cudaMemcpy(gpu_particleCharge, &particleCharge[0], particleCharge.size() * sizeof(double), cudaMemcpyHostToDevice); - cudaMemcpy(gpu_particleKind, &particleKind[0], particleKind.size() * sizeof(int), cudaMemcpyHostToDevice); - cudaMemcpy(gpu_particleMol, &particleMol[0], particleMol.size() * sizeof(int), cudaMemcpyHostToDevice); - cudaMemcpy(vars->gpu_x, coords.x, atomNumber * sizeof(double), cudaMemcpyHostToDevice); - cudaMemcpy(vars->gpu_y, coords.y, atomNumber * sizeof(double), cudaMemcpyHostToDevice); - cudaMemcpy(vars->gpu_z, coords.z, atomNumber * sizeof(double), cudaMemcpyHostToDevice); - - double3 axis = make_double3(boxAxes.GetAxis(box).x, - boxAxes.GetAxis(box).y, + cudaMemcpy(gpu_neighborList, &neighborlist1D[0], + neighborListCount * sizeof(int), cudaMemcpyHostToDevice); + cudaMemcpy(gpu_cellStartIndex, &cellStartIndex[0], + cellStartIndex.size() * sizeof(int), cudaMemcpyHostToDevice); + cudaMemcpy(vars->gpu_cellVector, &cellVector[0], atomNumber * sizeof(int), + cudaMemcpyHostToDevice); + cudaMemcpy(gpu_particleCharge, &particleCharge[0], + particleCharge.size() * sizeof(double), cudaMemcpyHostToDevice); + cudaMemcpy(gpu_particleKind, &particleKind[0], + particleKind.size() * sizeof(int), cudaMemcpyHostToDevice); + cudaMemcpy(gpu_particleMol, &particleMol[0], particleMol.size() * sizeof(int), + cudaMemcpyHostToDevice); + cudaMemcpy(vars->gpu_x, coords.x, atomNumber * sizeof(double), + cudaMemcpyHostToDevice); + cudaMemcpy(vars->gpu_y, coords.y, atomNumber * sizeof(double), + cudaMemcpyHostToDevice); + cudaMemcpy(vars->gpu_z, coords.z, atomNumber * sizeof(double), + cudaMemcpyHostToDevice); + + double3 axis = make_double3(boxAxes.GetAxis(box).x, boxAxes.GetAxis(box).y, boxAxes.GetAxis(box).z); - double3 halfAx = make_double3(boxAxes.GetAxis(box).x * 0.5, - boxAxes.GetAxis(box).y * 0.5, - boxAxes.GetAxis(box).z * 0.5); - - BoxInterGPU <<< blocksPerGrid, threadsPerBlock>>>(gpu_cellStartIndex, - vars->gpu_cellVector, - gpu_neighborList, - numberOfCells, - vars->gpu_x, - vars->gpu_y, - vars->gpu_z, - axis, - halfAx, - electrostatic, - gpu_particleCharge, - gpu_particleKind, - gpu_particleMol, - gpu_REn, - gpu_LJEn, - vars->gpu_sigmaSq, - vars->gpu_epsilon_Cn, - vars->gpu_n, - vars->gpu_VDW_Kind, - vars->gpu_isMartini, - vars->gpu_count, - vars->gpu_rCut, - vars->gpu_rCutCoulomb, - vars->gpu_rCutLow, - vars->gpu_rOn, - vars->gpu_alpha, - vars->gpu_ewald, - vars->gpu_diElectric_1, - vars->gpu_nonOrth, - vars->gpu_cell_x[box], - vars->gpu_cell_y[box], - vars->gpu_cell_z[box], - vars->gpu_Invcell_x[box], - vars->gpu_Invcell_y[box], - vars->gpu_Invcell_z[box], - sc_coul, - sc_sigma_6, - sc_alpha, - qqFact, - sc_power, - vars->gpu_rMin, - vars->gpu_rMaxSq, - vars->gpu_expConst, - vars->gpu_molIndex, - vars->gpu_lambdaVDW, - vars->gpu_lambdaCoulomb, - vars->gpu_isFraction, - box); + double3 halfAx = + make_double3(boxAxes.GetAxis(box).x * 0.5, boxAxes.GetAxis(box).y * 0.5, + boxAxes.GetAxis(box).z * 0.5); + + BoxInterGPU<<>>( + gpu_cellStartIndex, vars->gpu_cellVector, gpu_neighborList, numberOfCells, + vars->gpu_x, vars->gpu_y, vars->gpu_z, axis, halfAx, electrostatic, + gpu_particleCharge, gpu_particleKind, gpu_particleMol, gpu_REn, gpu_LJEn, + vars->gpu_sigmaSq, vars->gpu_epsilon_Cn, vars->gpu_n, vars->gpu_VDW_Kind, + vars->gpu_isMartini, vars->gpu_count, vars->gpu_rCut, + vars->gpu_rCutCoulomb, vars->gpu_rCutLow, vars->gpu_rOn, vars->gpu_alpha, + vars->gpu_ewald, vars->gpu_diElectric_1, vars->gpu_nonOrth, + vars->gpu_cell_x[box], vars->gpu_cell_y[box], vars->gpu_cell_z[box], + vars->gpu_Invcell_x[box], vars->gpu_Invcell_y[box], + vars->gpu_Invcell_z[box], sc_coul, sc_sigma_6, sc_alpha, sc_power, + vars->gpu_rMin, vars->gpu_rMaxSq, vars->gpu_expConst, vars->gpu_molIndex, + vars->gpu_lambdaVDW, vars->gpu_lambdaCoulomb, vars->gpu_isFraction, box); cudaDeviceSynchronize(); checkLastErrorCUDA(__FILE__, __LINE__); // ReduceSum - void * d_temp_storage = NULL; + void *d_temp_storage = NULL; size_t temp_storage_bytes = 0; // LJ ReduceSum DeviceReduce::Sum(d_temp_storage, temp_storage_bytes, gpu_LJEn, @@ -180,55 +146,23 @@ void CallBoxInterGPU(VariablesCUDA *vars, CUFREE(gpu_cellStartIndex); } -__global__ void BoxInterGPU(int *gpu_cellStartIndex, - int *gpu_cellVector, - int *gpu_neighborList, - int numberOfCells, - double *gpu_x, - double *gpu_y, - double *gpu_z, - double3 axis, - double3 halfAx, - bool electrostatic, - double *gpu_particleCharge, - int *gpu_particleKind, - int *gpu_particleMol, - double *gpu_REn, - double *gpu_LJEn, - double *gpu_sigmaSq, - double *gpu_epsilon_Cn, - double *gpu_n, - int *gpu_VDW_Kind, - int *gpu_isMartini, - int *gpu_count, - double *gpu_rCut, - double *gpu_rCutCoulomb, - double *gpu_rCutLow, - double *gpu_rOn, - double *gpu_alpha, - int *gpu_ewald, - double *gpu_diElectric_1, - int *gpu_nonOrth, - double *gpu_cell_x, - double *gpu_cell_y, - double *gpu_cell_z, - double *gpu_Invcell_x, - double *gpu_Invcell_y, - double *gpu_Invcell_z, - bool sc_coul, - double sc_sigma_6, - double sc_alpha, - double qqFact, - uint sc_power, - double *gpu_rMin, - double *gpu_rMaxSq, - double *gpu_expConst, - int *gpu_molIndex, - double *gpu_lambdaVDW, - double *gpu_lambdaCoulomb, - bool *gpu_isFraction, - int box) -{ +__global__ void +BoxInterGPU(int *gpu_cellStartIndex, int *gpu_cellVector, int *gpu_neighborList, + int numberOfCells, double *gpu_x, double *gpu_y, double *gpu_z, + double3 axis, double3 halfAx, bool electrostatic, + double *gpu_particleCharge, int *gpu_particleKind, + int *gpu_particleMol, double *gpu_REn, double *gpu_LJEn, + double *gpu_sigmaSq, double *gpu_epsilon_Cn, double *gpu_n, + int *gpu_VDW_Kind, int *gpu_isMartini, int *gpu_count, + double *gpu_rCut, double *gpu_rCutCoulomb, double *gpu_rCutLow, + double *gpu_rOn, double *gpu_alpha, int *gpu_ewald, + double *gpu_diElectric_1, int *gpu_nonOrth, double *gpu_cell_x, + double *gpu_cell_y, double *gpu_cell_z, double *gpu_Invcell_x, + double *gpu_Invcell_y, double *gpu_Invcell_z, bool sc_coul, + double sc_sigma_6, double sc_alpha, uint sc_power, double *gpu_rMin, + double *gpu_rMaxSq, double *gpu_expConst, int *gpu_molIndex, + double *gpu_lambdaVDW, double *gpu_lambdaCoulomb, + bool *gpu_isFraction, int box) { int threadID = blockIdx.x * blockDim.x + threadIdx.x; double REn = 0.0, LJEn = 0.0; double cutoff = fmax(gpu_rCut[0], gpu_rCutCoulomb[box]); @@ -247,25 +181,28 @@ __global__ void BoxInterGPU(int *gpu_cellStartIndex, particlesInsideCurrentCell = endIndex - gpu_cellStartIndex[currentCell]; // total number of pairs - int numberOfPairs = particlesInsideCurrentCell * particlesInsideNeighboringCells; + int numberOfPairs = + particlesInsideCurrentCell * particlesInsideNeighboringCells; - for(int pairIndex = threadIdx.x; pairIndex < numberOfPairs; pairIndex += blockDim.x) { + for (int pairIndex = threadIdx.x; pairIndex < numberOfPairs; + pairIndex += blockDim.x) { int neighborParticleIndex = pairIndex / particlesInsideCurrentCell; int currentParticleIndex = pairIndex % particlesInsideCurrentCell; - int currentParticle = gpu_cellVector[gpu_cellStartIndex[currentCell] + currentParticleIndex]; - int neighborParticle = gpu_cellVector[gpu_cellStartIndex[neighborCell] + neighborParticleIndex]; + int currentParticle = + gpu_cellVector[gpu_cellStartIndex[currentCell] + currentParticleIndex]; + int neighborParticle = gpu_cellVector[gpu_cellStartIndex[neighborCell] + + neighborParticleIndex]; - if(currentParticle < neighborParticle && gpu_particleMol[currentParticle] != gpu_particleMol[neighborParticle]) { + if (currentParticle < neighborParticle && + gpu_particleMol[currentParticle] != gpu_particleMol[neighborParticle]) { // Check if they are within rcut double distSq = 0.0; - if(InRcutGPU(distSq, gpu_x, gpu_y, gpu_z, - currentParticle, neighborParticle, - axis, halfAx, cutoff, gpu_nonOrth[0], gpu_cell_x, - gpu_cell_y, gpu_cell_z, gpu_Invcell_x, gpu_Invcell_y, - gpu_Invcell_z)) { - + if (InRcutGPU(distSq, gpu_x, gpu_y, gpu_z, currentParticle, + neighborParticle, axis, halfAx, cutoff, gpu_nonOrth[0], + gpu_cell_x, gpu_cell_y, gpu_cell_z, gpu_Invcell_x, + gpu_Invcell_y, gpu_Invcell_z)) { int kA = gpu_particleKind[currentParticle]; int kB = gpu_particleKind[neighborParticle]; int mA = gpu_particleMol[currentParticle]; @@ -273,81 +210,67 @@ __global__ void BoxInterGPU(int *gpu_cellStartIndex, double lambdaVDW = DeviceGetLambdaVDW(mA, mB, box, gpu_isFraction, gpu_molIndex, gpu_lambdaVDW); - LJEn += CalcEnGPU(distSq, kA, kB, gpu_sigmaSq, gpu_n, gpu_epsilon_Cn, - gpu_VDW_Kind[0], gpu_isMartini[0], gpu_rCut[0], - gpu_rOn[0], gpu_count[0], lambdaVDW, sc_sigma_6, - sc_alpha, sc_power, gpu_rMin, gpu_rMaxSq, gpu_expConst); - - if(electrostatic) { - double qi_qj_fact = gpu_particleCharge[currentParticle] * gpu_particleCharge[neighborParticle]; - if(qi_qj_fact != 0.0) { - qi_qj_fact *= qqFact; - double lambdaCoulomb = DeviceGetLambdaCoulomb(mA, mB, box, - gpu_isFraction, gpu_molIndex, - gpu_lambdaCoulomb); - REn += CalcCoulombGPU(distSq, kA, kB, qi_qj_fact, gpu_rCutLow[0], - gpu_ewald[0], gpu_VDW_Kind[0], gpu_alpha[box], - gpu_rCutCoulomb[box], gpu_isMartini[0], - gpu_diElectric_1[0], lambdaCoulomb, sc_coul, - sc_sigma_6, sc_alpha, sc_power, gpu_sigmaSq, - gpu_count[0]); + LJEn += CalcEnGPU( + distSq, kA, kB, gpu_sigmaSq, gpu_n, gpu_epsilon_Cn, gpu_VDW_Kind[0], + gpu_isMartini[0], gpu_rCut[0], gpu_rOn[0], gpu_count[0], lambdaVDW, + sc_sigma_6, sc_alpha, sc_power, gpu_rMin, gpu_rMaxSq, gpu_expConst); + + if (electrostatic) { + double qi_qj_fact = gpu_particleCharge[currentParticle] * + gpu_particleCharge[neighborParticle]; + if (qi_qj_fact != 0.0) { + qi_qj_fact *= qqFactGPU; + double lambdaCoulomb = DeviceGetLambdaCoulomb( + mA, mB, box, gpu_isFraction, gpu_molIndex, gpu_lambdaCoulomb); + REn += CalcCoulombGPU( + distSq, kA, kB, qi_qj_fact, gpu_rCutLow[0], gpu_ewald[0], + gpu_VDW_Kind[0], gpu_alpha[box], gpu_rCutCoulomb[box], + gpu_isMartini[0], gpu_diElectric_1[0], lambdaCoulomb, sc_coul, + sc_sigma_6, sc_alpha, sc_power, gpu_sigmaSq, gpu_count[0]); } } } } } - if(electrostatic) { + if (electrostatic) { gpu_REn[threadID] = REn; } gpu_LJEn[threadID] = LJEn; } -__device__ double CalcCoulombGPU(double distSq, - int kind1, - int kind2, - double qi_qj_fact, - double gpu_rCutLow, - int gpu_ewald, - int gpu_VDW_Kind, - double gpu_alpha, - double gpu_rCutCoulomb, - int gpu_isMartini, - double gpu_diElectric_1, - double gpu_lambdaCoulomb, - bool sc_coul, - double sc_sigma_6, - double sc_alpha, - uint sc_power, - double *gpu_sigmaSq, - int gpu_count) -{ - if((gpu_rCutCoulomb * gpu_rCutCoulomb) < distSq) { +__device__ double +CalcCoulombGPU(double distSq, int kind1, int kind2, double qi_qj_fact, + double gpu_rCutLow, int gpu_ewald, int gpu_VDW_Kind, + double gpu_alpha, double gpu_rCutCoulomb, int gpu_isMartini, + double gpu_diElectric_1, double gpu_lambdaCoulomb, bool sc_coul, + double sc_sigma_6, double sc_alpha, uint sc_power, + double *gpu_sigmaSq, int gpu_count) { + if ((gpu_rCutCoulomb * gpu_rCutCoulomb) < distSq) { return 0.0; } int index = FlatIndexGPU(kind1, kind2, gpu_count); - if(gpu_VDW_Kind == GPU_VDW_STD_KIND) { - return CalcCoulombParticleGPU(distSq, index, qi_qj_fact, gpu_ewald, gpu_alpha, - gpu_lambdaCoulomb, sc_coul, sc_sigma_6, - sc_alpha, sc_power, gpu_sigmaSq); - } else if(gpu_VDW_Kind == GPU_VDW_SHIFT_KIND) { + if (gpu_VDW_Kind == GPU_VDW_STD_KIND) { + return CalcCoulombParticleGPU(distSq, index, qi_qj_fact, gpu_ewald, + gpu_alpha, gpu_lambdaCoulomb, sc_coul, + sc_sigma_6, sc_alpha, sc_power, gpu_sigmaSq); + } else if (gpu_VDW_Kind == GPU_VDW_SHIFT_KIND) { return CalcCoulombShiftGPU(distSq, index, qi_qj_fact, gpu_ewald, gpu_alpha, gpu_rCutCoulomb, gpu_lambdaCoulomb, sc_coul, sc_sigma_6, sc_alpha, sc_power, gpu_sigmaSq); - } else if(gpu_VDW_Kind == GPU_VDW_EXP6_KIND) { + } else if (gpu_VDW_Kind == GPU_VDW_EXP6_KIND) { return CalcCoulombExp6GPU(distSq, index, qi_qj_fact, gpu_ewald, gpu_alpha, gpu_lambdaCoulomb, sc_coul, sc_sigma_6, sc_alpha, sc_power, gpu_sigmaSq); - } else if(gpu_VDW_Kind == GPU_VDW_SWITCH_KIND && gpu_isMartini) { - return CalcCoulombSwitchMartiniGPU(distSq, index, qi_qj_fact, gpu_ewald, gpu_alpha, - gpu_rCutCoulomb, gpu_diElectric_1, - gpu_lambdaCoulomb, sc_coul, sc_sigma_6, - sc_alpha, sc_power, gpu_sigmaSq); + } else if (gpu_VDW_Kind == GPU_VDW_SWITCH_KIND && gpu_isMartini) { + return CalcCoulombSwitchMartiniGPU( + distSq, index, qi_qj_fact, gpu_ewald, gpu_alpha, gpu_rCutCoulomb, + gpu_diElectric_1, gpu_lambdaCoulomb, sc_coul, sc_sigma_6, sc_alpha, + sc_power, gpu_sigmaSq); } else return CalcCoulombSwitchGPU(distSq, index, qi_qj_fact, gpu_alpha, gpu_ewald, - gpu_rCutCoulomb, gpu_lambdaCoulomb, - sc_coul, sc_sigma_6, sc_alpha, sc_power, - gpu_sigmaSq); + gpu_rCutCoulomb, gpu_lambdaCoulomb, sc_coul, + sc_sigma_6, sc_alpha, sc_power, gpu_sigmaSq); } __device__ double CalcEnGPU(double distSq, int kind1, int kind2, @@ -357,109 +280,109 @@ __device__ double CalcEnGPU(double distSq, int kind1, int kind2, int gpu_count, double gpu_lambdaVDW, double sc_sigma_6, double sc_alpha, uint sc_power, double *gpu_rMin, double *gpu_rMaxSq, - double *gpu_expConst) -{ - if((gpu_rCut * gpu_rCut) < distSq) { + double *gpu_expConst) { + if ((gpu_rCut * gpu_rCut) < distSq) { return 0.0; } int index = FlatIndexGPU(kind1, kind2, gpu_count); - if(gpu_VDW_Kind == GPU_VDW_STD_KIND) { + if (gpu_VDW_Kind == GPU_VDW_STD_KIND) { return CalcEnParticleGPU(distSq, index, gpu_sigmaSq, gpu_n, gpu_epsilon_Cn, gpu_lambdaVDW, sc_sigma_6, sc_alpha, sc_power); - } else if(gpu_VDW_Kind == GPU_VDW_SHIFT_KIND) { + } else if (gpu_VDW_Kind == GPU_VDW_SHIFT_KIND) { return CalcEnShiftGPU(distSq, index, gpu_sigmaSq, gpu_n, gpu_epsilon_Cn, gpu_rCut, gpu_lambdaVDW, sc_sigma_6, sc_alpha, sc_power); - } else if(gpu_VDW_Kind == GPU_VDW_EXP6_KIND) { - return CalcEnExp6GPU(distSq, index, gpu_sigmaSq, gpu_n, - gpu_lambdaVDW, sc_sigma_6, - sc_alpha, sc_power, gpu_rMin, - gpu_rMaxSq, gpu_expConst); - } else if(gpu_VDW_Kind == GPU_VDW_SWITCH_KIND && gpu_isMartini) { - return CalcEnSwitchMartiniGPU(distSq, index, gpu_sigmaSq, gpu_n, - gpu_epsilon_Cn, gpu_rCut, gpu_rOn, - gpu_lambdaVDW, sc_sigma_6, sc_alpha, - sc_power); + } else if (gpu_VDW_Kind == GPU_VDW_EXP6_KIND) { + return CalcEnExp6GPU(distSq, index, gpu_sigmaSq, gpu_n, gpu_lambdaVDW, + sc_sigma_6, sc_alpha, sc_power, gpu_rMin, gpu_rMaxSq, + gpu_expConst); + } else if (gpu_VDW_Kind == GPU_VDW_SWITCH_KIND && gpu_isMartini) { + return CalcEnSwitchMartiniGPU( + distSq, index, gpu_sigmaSq, gpu_n, gpu_epsilon_Cn, gpu_rCut, gpu_rOn, + gpu_lambdaVDW, sc_sigma_6, sc_alpha, sc_power); } else return CalcEnSwitchGPU(distSq, index, gpu_sigmaSq, gpu_n, gpu_epsilon_Cn, gpu_rCut, gpu_rOn, gpu_lambdaVDW, sc_sigma_6, sc_alpha, sc_power); } -//ElectroStatic Calculation +// ElectroStatic Calculation //**************************************************************// -__device__ double CalcCoulombParticleGPU(double distSq, int index, double qi_qj_fact, - int gpu_ewald, double gpu_alpha, - double gpu_lambdaCoulomb, bool sc_coul, - double sc_sigma_6, double sc_alpha, - uint sc_power, double *gpu_sigmaSq) -{ - if(gpu_lambdaCoulomb >= 0.999999) { - return CalcCoulombParticleGPUNoLambda(distSq, qi_qj_fact, gpu_ewald, gpu_alpha); +__device__ double CalcCoulombParticleGPU(double distSq, int index, + double qi_qj_fact, int gpu_ewald, + double gpu_alpha, + double gpu_lambdaCoulomb, bool sc_coul, + double sc_sigma_6, double sc_alpha, + uint sc_power, double *gpu_sigmaSq) { + if (gpu_lambdaCoulomb >= 0.999999) { + return CalcCoulombParticleGPUNoLambda(distSq, qi_qj_fact, gpu_ewald, + gpu_alpha); } - if(sc_coul) { - double sigma6 = gpu_sigmaSq[index] * gpu_sigmaSq[index] * gpu_sigmaSq[index]; + if (sc_coul) { + double sigma6 = + gpu_sigmaSq[index] * gpu_sigmaSq[index] * gpu_sigmaSq[index]; sigma6 = max(sigma6, sc_sigma_6); double dist6 = distSq * distSq * distSq; - double lambdaCoef = sc_alpha * pow((1.0 - gpu_lambdaCoulomb), (double)sc_power); + double lambdaCoef = + sc_alpha * pow((1.0 - gpu_lambdaCoulomb), (double)sc_power); double softDist6 = lambdaCoef * sigma6 * dist6; double softRsq = cbrt(softDist6); - return gpu_lambdaCoulomb * CalcCoulombParticleGPUNoLambda(softRsq, qi_qj_fact, gpu_ewald, gpu_alpha); + return gpu_lambdaCoulomb * CalcCoulombParticleGPUNoLambda( + softRsq, qi_qj_fact, gpu_ewald, gpu_alpha); } else { - return gpu_lambdaCoulomb * CalcCoulombParticleGPUNoLambda(distSq, qi_qj_fact, gpu_ewald, gpu_alpha); + return gpu_lambdaCoulomb * CalcCoulombParticleGPUNoLambda( + distSq, qi_qj_fact, gpu_ewald, gpu_alpha); } } __device__ double CalcCoulombParticleGPUNoLambda(double distSq, - double qi_qj_fact, - int gpu_ewald, - double gpu_alpha) -{ + double qi_qj_fact, + int gpu_ewald, + double gpu_alpha) { double dist = sqrt(distSq); double value = 1.0; - if(gpu_ewald) { + if (gpu_ewald) { value = erfc(gpu_alpha * dist); } return qi_qj_fact * value / dist; } -__device__ double CalcCoulombShiftGPU(double distSq, int index, double qi_qj_fact, - int gpu_ewald, double gpu_alpha, - double gpu_rCut, double gpu_lambdaCoulomb, - bool sc_coul, double sc_sigma_6, - double sc_alpha, uint sc_power, - double *gpu_sigmaSq) -{ - - if(gpu_lambdaCoulomb >= 0.999999) { +__device__ double CalcCoulombShiftGPU(double distSq, int index, + double qi_qj_fact, int gpu_ewald, + double gpu_alpha, double gpu_rCut, + double gpu_lambdaCoulomb, bool sc_coul, + double sc_sigma_6, double sc_alpha, + uint sc_power, double *gpu_sigmaSq) { + if (gpu_lambdaCoulomb >= 0.999999) { return CalcCoulombShiftGPUNoLambda(distSq, qi_qj_fact, gpu_ewald, gpu_alpha, gpu_rCut); } - if(sc_coul) { - double sigma6 = gpu_sigmaSq[index] * gpu_sigmaSq[index] * gpu_sigmaSq[index]; + if (sc_coul) { + double sigma6 = + gpu_sigmaSq[index] * gpu_sigmaSq[index] * gpu_sigmaSq[index]; sigma6 = max(sigma6, sc_sigma_6); double dist6 = distSq * distSq * distSq; - double lambdaCoef = sc_alpha * pow((1.0 - gpu_lambdaCoulomb), (double)sc_power); + double lambdaCoef = + sc_alpha * pow((1.0 - gpu_lambdaCoulomb), (double)sc_power); double softDist6 = lambdaCoef * sigma6 * dist6; double softRsq = cbrt(softDist6); return gpu_lambdaCoulomb * CalcCoulombShiftGPUNoLambda(softRsq, qi_qj_fact, - gpu_ewald, gpu_alpha, - gpu_rCut); + gpu_ewald, gpu_alpha, + gpu_rCut); } else { return gpu_lambdaCoulomb * CalcCoulombShiftGPUNoLambda(distSq, qi_qj_fact, - gpu_ewald, gpu_alpha, - gpu_rCut); + gpu_ewald, gpu_alpha, + gpu_rCut); } } __device__ double CalcCoulombShiftGPUNoLambda(double distSq, double qi_qj_fact, - int gpu_ewald, double gpu_alpha, - double gpu_rCut) -{ + int gpu_ewald, double gpu_alpha, + double gpu_rCut) { double dist = sqrt(distSq); - if(gpu_ewald) { + if (gpu_ewald) { double value = gpu_alpha * dist; return qi_qj_fact * (1.0 - erf(value)) / dist; } else { @@ -467,76 +390,78 @@ __device__ double CalcCoulombShiftGPUNoLambda(double distSq, double qi_qj_fact, } } -__device__ double CalcCoulombExp6GPU(double distSq, int index, double qi_qj_fact, - int gpu_ewald, double gpu_alpha, - double gpu_lambdaCoulomb, bool sc_coul, - double sc_sigma_6, double sc_alpha, - uint sc_power, double *gpu_sigmaSq) -{ - if(gpu_lambdaCoulomb >= 0.999999) { +__device__ double CalcCoulombExp6GPU(double distSq, int index, + double qi_qj_fact, int gpu_ewald, + double gpu_alpha, double gpu_lambdaCoulomb, + bool sc_coul, double sc_sigma_6, + double sc_alpha, uint sc_power, + double *gpu_sigmaSq) { + if (gpu_lambdaCoulomb >= 0.999999) { return CalcCoulombExp6GPUNoLambda(distSq, qi_qj_fact, gpu_ewald, gpu_alpha); } - if(sc_coul) { - double sigma6 = gpu_sigmaSq[index] * gpu_sigmaSq[index] * gpu_sigmaSq[index]; + if (sc_coul) { + double sigma6 = + gpu_sigmaSq[index] * gpu_sigmaSq[index] * gpu_sigmaSq[index]; sigma6 = max(sigma6, sc_sigma_6); double dist6 = distSq * distSq * distSq; - double lambdaCoef = sc_alpha * pow((1.0 - gpu_lambdaCoulomb), (double)sc_power); + double lambdaCoef = + sc_alpha * pow((1.0 - gpu_lambdaCoulomb), (double)sc_power); double softDist6 = lambdaCoef * sigma6 * dist6; double softRsq = cbrt(softDist6); return gpu_lambdaCoulomb * CalcCoulombExp6GPUNoLambda(softRsq, qi_qj_fact, - gpu_ewald, gpu_alpha); + gpu_ewald, gpu_alpha); } else { - return gpu_lambdaCoulomb * CalcCoulombExp6GPUNoLambda(distSq, qi_qj_fact, - gpu_ewald, gpu_alpha); + return gpu_lambdaCoulomb * + CalcCoulombExp6GPUNoLambda(distSq, qi_qj_fact, gpu_ewald, gpu_alpha); } } __device__ double CalcCoulombExp6GPUNoLambda(double distSq, double qi_qj_fact, - int gpu_ewald, double gpu_alpha) -{ + int gpu_ewald, double gpu_alpha) { double dist = sqrt(distSq); double value = 1.0; - if(gpu_ewald) { + if (gpu_ewald) { value = erfc(gpu_alpha * dist); } return qi_qj_fact * value / dist; } -__device__ double CalcCoulombSwitchMartiniGPU(double distSq, int index, double qi_qj_fact, - int gpu_ewald, double gpu_alpha, - double gpu_rCut, - double gpu_diElectric_1, - double gpu_lambdaCoulomb, - bool sc_coul, double sc_sigma_6, - double sc_alpha, uint sc_power, - double *gpu_sigmaSq) -{ - if(gpu_lambdaCoulomb >= 0.999999) { - return CalcCoulombSwitchMartiniGPUNoLambda(distSq, qi_qj_fact, gpu_ewald, gpu_alpha, gpu_rCut, gpu_diElectric_1); +__device__ double +CalcCoulombSwitchMartiniGPU(double distSq, int index, double qi_qj_fact, + int gpu_ewald, double gpu_alpha, double gpu_rCut, + double gpu_diElectric_1, double gpu_lambdaCoulomb, + bool sc_coul, double sc_sigma_6, double sc_alpha, + uint sc_power, double *gpu_sigmaSq) { + if (gpu_lambdaCoulomb >= 0.999999) { + return CalcCoulombSwitchMartiniGPUNoLambda( + distSq, qi_qj_fact, gpu_ewald, gpu_alpha, gpu_rCut, gpu_diElectric_1); } - if(sc_coul) { - double sigma6 = gpu_sigmaSq[index] * gpu_sigmaSq[index] * gpu_sigmaSq[index]; + if (sc_coul) { + double sigma6 = + gpu_sigmaSq[index] * gpu_sigmaSq[index] * gpu_sigmaSq[index]; sigma6 = max(sigma6, sc_sigma_6); double dist6 = distSq * distSq * distSq; - double lambdaCoef = sc_alpha * pow((1.0 - gpu_lambdaCoulomb), (double)sc_power); + double lambdaCoef = + sc_alpha * pow((1.0 - gpu_lambdaCoulomb), (double)sc_power); double softDist6 = lambdaCoef * sigma6 * dist6; double softRsq = cbrt(softDist6); - return gpu_lambdaCoulomb * CalcCoulombSwitchMartiniGPUNoLambda(softRsq, qi_qj_fact, gpu_ewald, gpu_alpha, gpu_rCut, gpu_diElectric_1); + return gpu_lambdaCoulomb * CalcCoulombSwitchMartiniGPUNoLambda( + softRsq, qi_qj_fact, gpu_ewald, gpu_alpha, + gpu_rCut, gpu_diElectric_1); } else { - return gpu_lambdaCoulomb * CalcCoulombSwitchMartiniGPUNoLambda(distSq, qi_qj_fact, gpu_ewald, gpu_alpha, gpu_rCut, gpu_diElectric_1); + return gpu_lambdaCoulomb * CalcCoulombSwitchMartiniGPUNoLambda( + distSq, qi_qj_fact, gpu_ewald, gpu_alpha, + gpu_rCut, gpu_diElectric_1); } } -__device__ double CalcCoulombSwitchMartiniGPUNoLambda(double distSq, - double qi_qj_fact, - int gpu_ewald, - double gpu_alpha, - double gpu_rCut, - double gpu_diElectric_1) -{ - if(gpu_ewald) { +__device__ double +CalcCoulombSwitchMartiniGPUNoLambda(double distSq, double qi_qj_fact, + int gpu_ewald, double gpu_alpha, + double gpu_rCut, double gpu_diElectric_1) { + if (gpu_ewald) { double dist = sqrt(distSq); double value = gpu_alpha * dist; return qi_qj_fact * (1 - erf(value)) / dist; @@ -547,15 +472,15 @@ __device__ double CalcCoulombSwitchMartiniGPUNoLambda(double distSq, double rij_ronCoul_3 = dist * distSq; double rij_ronCoul_4 = distSq * distSq; - //Unoptimized computation + // Unoptimized computation // double A1 = 1.0 * (-(1.0 + 4) * gpu_rCut) / (pow(gpu_rCut, 1.0 + 2) * - // pow(gpu_rCut, 2)); + // pow(gpu_rCut, 2)); // double B1 = -1.0 * (-(1.0 + 3) * gpu_rCut) / (pow(gpu_rCut, 1.0 + 2) * - // pow(gpu_rCut, 3)); + // pow(gpu_rCut, 3)); // double C1 = 1.0 / pow(gpu_rCut, 1.0) - A1 / 3.0 * pow(gpu_rCut, 3) - - // B1 / 4.0 * pow(gpu_rCut, 4); + // B1 / 4.0 * pow(gpu_rCut, 4); - //Optimized computation + // Optimized computation double A1 = -5.0 / (gpu_rCut * gpu_rCut * gpu_rCut * gpu_rCut); double B1 = 4.0 / (gpu_rCut * gpu_rCut * gpu_rCut * gpu_rCut * gpu_rCut); double C1 = 1.0 / gpu_rCut - A1 / 3.0 * gpu_rCut * gpu_rCut * gpu_rCut - @@ -566,35 +491,41 @@ __device__ double CalcCoulombSwitchMartiniGPUNoLambda(double distSq, } } -__device__ double CalcCoulombSwitchGPU(double distSq, int index, double qi_qj_fact, - double gpu_alpha, int gpu_ewald, - double gpu_rCut, +__device__ double CalcCoulombSwitchGPU(double distSq, int index, + double qi_qj_fact, double gpu_alpha, + int gpu_ewald, double gpu_rCut, double gpu_lambdaCoulomb, bool sc_coul, double sc_sigma_6, double sc_alpha, - uint sc_power, double *gpu_sigmaSq) -{ - if(gpu_lambdaCoulomb >= 0.999999) { - return CalcCoulombSwitchGPUNoLambda(distSq, qi_qj_fact, gpu_ewald, gpu_alpha, gpu_rCut); + uint sc_power, double *gpu_sigmaSq) { + if (gpu_lambdaCoulomb >= 0.999999) { + return CalcCoulombSwitchGPUNoLambda(distSq, qi_qj_fact, gpu_ewald, + gpu_alpha, gpu_rCut); } - if(sc_coul) { - double sigma6 = gpu_sigmaSq[index] * gpu_sigmaSq[index] * gpu_sigmaSq[index]; + if (sc_coul) { + double sigma6 = + gpu_sigmaSq[index] * gpu_sigmaSq[index] * gpu_sigmaSq[index]; sigma6 = max(sigma6, sc_sigma_6); double dist6 = distSq * distSq * distSq; - double lambdaCoef = sc_alpha * pow((1.0 - gpu_lambdaCoulomb), (double)sc_power); + double lambdaCoef = + sc_alpha * pow((1.0 - gpu_lambdaCoulomb), (double)sc_power); double softDist6 = lambdaCoef * sigma6 * dist6; double softRsq = cbrt(softDist6); - return gpu_lambdaCoulomb * CalcCoulombSwitchGPUNoLambda(softRsq, qi_qj_fact, gpu_ewald, gpu_alpha, gpu_rCut); + return gpu_lambdaCoulomb * + CalcCoulombSwitchGPUNoLambda(softRsq, qi_qj_fact, gpu_ewald, + gpu_alpha, gpu_rCut); } else { - return gpu_lambdaCoulomb * CalcCoulombSwitchGPUNoLambda(distSq, qi_qj_fact, gpu_ewald, gpu_alpha, gpu_rCut); + return gpu_lambdaCoulomb * + CalcCoulombSwitchGPUNoLambda(distSq, qi_qj_fact, gpu_ewald, + gpu_alpha, gpu_rCut); } } __device__ double CalcCoulombSwitchGPUNoLambda(double distSq, double qi_qj_fact, - int gpu_ewald, double gpu_alpha, double gpu_rCut) -{ + int gpu_ewald, double gpu_alpha, + double gpu_rCut) { double dist = sqrt(distSq); - if(gpu_ewald) { + if (gpu_ewald) { double value = gpu_alpha * dist; return qi_qj_fact * (1.0 - erf(value)) / dist; } else { @@ -605,18 +536,16 @@ __device__ double CalcCoulombSwitchGPUNoLambda(double distSq, double qi_qj_fact, } } -//VDW Calculation +// VDW Calculation //**************************************************************// __device__ double CalcEnParticleGPU(double distSq, int index, double *gpu_sigmaSq, double *gpu_n, double *gpu_epsilon_Cn, - double gpu_lambdaVDW, - double sc_sigma_6, - double sc_alpha, - uint sc_power) -{ - if(gpu_lambdaVDW >= 0.999999) { - return CalcEnParticleGPUNoLambda(distSq, index, gpu_sigmaSq, gpu_n, gpu_epsilon_Cn); + double gpu_lambdaVDW, double sc_sigma_6, + double sc_alpha, uint sc_power) { + if (gpu_lambdaVDW >= 0.999999) { + return CalcEnParticleGPUNoLambda(distSq, index, gpu_sigmaSq, gpu_n, + gpu_epsilon_Cn); } double sigma6 = gpu_sigmaSq[index] * gpu_sigmaSq[index] * gpu_sigmaSq[index]; @@ -627,13 +556,12 @@ __device__ double CalcEnParticleGPU(double distSq, int index, double softRsq = cbrt(softDist6); return gpu_lambdaVDW * CalcEnParticleGPUNoLambda(softRsq, index, gpu_sigmaSq, - gpu_n, gpu_epsilon_Cn); + gpu_n, gpu_epsilon_Cn); } __device__ double CalcEnParticleGPUNoLambda(double distSq, int index, - double *gpu_sigmaSq, double *gpu_n, - double *gpu_epsilon_Cn) -{ + double *gpu_sigmaSq, double *gpu_n, + double *gpu_epsilon_Cn) { double rRat2 = gpu_sigmaSq[index] / distSq; double rRat4 = rRat2 * rRat2; double attract = rRat4 * rRat2; @@ -643,13 +571,10 @@ __device__ double CalcEnParticleGPUNoLambda(double distSq, int index, __device__ double CalcEnShiftGPU(double distSq, int index, double *gpu_sigmaSq, double *gpu_n, double *gpu_epsilon_Cn, - double gpu_rCut, - double gpu_lambdaVDW, - double sc_sigma_6, - double sc_alpha, - uint sc_power) -{ - if(gpu_lambdaVDW >= 0.999999) { + double gpu_rCut, double gpu_lambdaVDW, + double sc_sigma_6, double sc_alpha, + uint sc_power) { + if (gpu_lambdaVDW >= 0.999999) { return CalcEnShiftGPUNoLambda(distSq, index, gpu_sigmaSq, gpu_n, gpu_epsilon_Cn, gpu_rCut); } @@ -662,15 +587,14 @@ __device__ double CalcEnShiftGPU(double distSq, int index, double *gpu_sigmaSq, double softRsq = cbrt(softDist6); return gpu_lambdaVDW * CalcEnShiftGPUNoLambda(softRsq, index, gpu_sigmaSq, - gpu_n, gpu_epsilon_Cn, - gpu_rCut); + gpu_n, gpu_epsilon_Cn, + gpu_rCut); } __device__ double CalcEnShiftGPUNoLambda(double distSq, int index, - double *gpu_sigmaSq, - double *gpu_n, double *gpu_epsilon_Cn, - double gpu_rCut) -{ + double *gpu_sigmaSq, double *gpu_n, + double *gpu_epsilon_Cn, + double gpu_rCut) { double rRat2 = gpu_sigmaSq[index] / distSq; double rRat4 = rRat2 * rRat2; double attract = rRat4 * rRat2; @@ -689,12 +613,11 @@ __device__ double CalcEnExp6GPU(double distSq, int index, double *gpu_sigmaSq, double *gpu_n, double gpu_lambdaVDW, double sc_sigma_6, double sc_alpha, uint sc_power, double *gpu_rMin, - double *gpu_rMaxSq, double *gpu_expConst) -{ - if(distSq < gpu_rMaxSq[index]) { + double *gpu_rMaxSq, double *gpu_expConst) { + if (distSq < gpu_rMaxSq[index]) { return DBL_MAX; } - if(gpu_lambdaVDW >= 0.999999) { + if (gpu_lambdaVDW >= 0.999999) { return CalcEnExp6GPUNoLambda(distSq, index, gpu_n, gpu_rMin, gpu_expConst); } double sigma6 = gpu_sigmaSq[index] * gpu_sigmaSq[index] * gpu_sigmaSq[index]; @@ -704,13 +627,13 @@ __device__ double CalcEnExp6GPU(double distSq, int index, double *gpu_sigmaSq, double softDist6 = lambdaCoef * sigma6 + dist6; double softRsq = cbrt(softDist6); - return gpu_lambdaVDW * CalcEnExp6GPUNoLambda(softRsq, index, gpu_n, gpu_rMin, - gpu_expConst); + return gpu_lambdaVDW * + CalcEnExp6GPUNoLambda(softRsq, index, gpu_n, gpu_rMin, gpu_expConst); } -__device__ double CalcEnExp6GPUNoLambda(double distSq, int index, double* gpu_n, - double* gpu_rMin, double* gpu_expConst) -{ +__device__ double CalcEnExp6GPUNoLambda(double distSq, int index, double *gpu_n, + double *gpu_rMin, + double *gpu_expConst) { double dist = sqrt(distSq); double rRat = gpu_rMin[index] / dist; double rRat2 = rRat * rRat; @@ -721,16 +644,12 @@ __device__ double CalcEnExp6GPUNoLambda(double distSq, int index, double* gpu_n, return gpu_expConst[index] * (repulse - attract); } -__device__ double CalcEnSwitchMartiniGPU(double distSq, int index, - double *gpu_sigmaSq, double *gpu_n, - double *gpu_epsilon_Cn, - double gpu_rCut, double gpu_rOn, - double gpu_lambdaVDW, - double sc_sigma_6, - double sc_alpha, - uint sc_power) -{ - if(gpu_lambdaVDW >= 0.999999) { +__device__ double +CalcEnSwitchMartiniGPU(double distSq, int index, double *gpu_sigmaSq, + double *gpu_n, double *gpu_epsilon_Cn, double gpu_rCut, + double gpu_rOn, double gpu_lambdaVDW, double sc_sigma_6, + double sc_alpha, uint sc_power) { + if (gpu_lambdaVDW >= 0.999999) { return CalcEnSwitchMartiniGPUNoLambda(distSq, index, gpu_sigmaSq, gpu_n, gpu_epsilon_Cn, gpu_rCut, gpu_rOn); } @@ -738,23 +657,19 @@ __device__ double CalcEnSwitchMartiniGPU(double distSq, int index, double sigma6 = gpu_sigmaSq[index] * gpu_sigmaSq[index] * gpu_sigmaSq[index]; sigma6 = max(sigma6, sc_sigma_6); double dist6 = distSq * distSq * distSq; - double lambdaCoef = sc_alpha * pow((1.0 - gpu_lambdaVDW), (double) sc_power); + double lambdaCoef = sc_alpha * pow((1.0 - gpu_lambdaVDW), (double)sc_power); double softDist6 = lambdaCoef * sigma6 + dist6; double softRsq = cbrt(softDist6); - return gpu_lambdaVDW * CalcEnSwitchMartiniGPUNoLambda(softRsq, index, - gpu_sigmaSq, gpu_n, - gpu_epsilon_Cn, - gpu_rCut, gpu_rOn); + return gpu_lambdaVDW * + CalcEnSwitchMartiniGPUNoLambda(softRsq, index, gpu_sigmaSq, gpu_n, + gpu_epsilon_Cn, gpu_rCut, gpu_rOn); } -__device__ double CalcEnSwitchMartiniGPUNoLambda(double distSq, int index, - double *gpu_sigmaSq, - double *gpu_n, - double *gpu_epsilon_Cn, - double gpu_rCut, - double gpu_rOn) -{ +__device__ double +CalcEnSwitchMartiniGPUNoLambda(double distSq, int index, double *gpu_sigmaSq, + double *gpu_n, double *gpu_epsilon_Cn, + double gpu_rCut, double gpu_rOn) { double r_2 = 1.0 / distSq; double r_4 = r_2 * r_2; double r_6 = r_4 * r_2; @@ -769,51 +684,54 @@ __device__ double CalcEnSwitchMartiniGPUNoLambda(double distSq, int index, // Original Unoptimized computation // double An = pn * ((pn + 1) * gpu_rOn - (pn + 4) * gpu_rCut) / - // (pow(gpu_rCut, pn + 2) * pow(gpu_rCut - gpu_rOn, 2)); + // (pow(gpu_rCut, pn + 2) * pow(gpu_rCut - gpu_rOn, 2)); // double Bn = -pn * ((pn + 1) * gpu_rOn - (pn + 3) * gpu_rCut) / - // (pow(gpu_rCut, pn + 2) * pow(gpu_rCut - gpu_rOn, 3)); - // double Cn = 1.0 / pow(gpu_rCut, pn) - An / 3.0 * pow(gpu_rCut - gpu_rOn, 3) - - // Bn / 4.0 * pow(gpu_rCut - gpu_rOn, 4); + // (pow(gpu_rCut, pn + 2) * pow(gpu_rCut - gpu_rOn, 3)); + // double Cn = 1.0 / pow(gpu_rCut, pn) - An / 3.0 * pow(gpu_rCut - gpu_rOn, 3) + // - Bn / 4.0 * pow(gpu_rCut - gpu_rOn, 4); // double A6 = 6.0 * ((6.0 + 1) * gpu_rOn - (6.0 + 4) * gpu_rCut) / - // (pow(gpu_rCut, 6.0 + 2) * pow(gpu_rCut - gpu_rOn, 2)); + // (pow(gpu_rCut, 6.0 + 2) * pow(gpu_rCut - gpu_rOn, 2)); // double B6 = -6.0 * ((6.0 + 1) * gpu_rOn - (6.0 + 3) * gpu_rCut) / - // (pow(gpu_rCut, 6.0 + 2) * pow(gpu_rCut - gpu_rOn, 3)); - // double C6 = 1.0 / pow(gpu_rCut, 6.0) - A6 / 3.0 * pow(gpu_rCut - gpu_rOn, 3) - - // B6 / 4.0 * pow(gpu_rCut - gpu_rOn, 4); + // (pow(gpu_rCut, 6.0 + 2) * pow(gpu_rCut - gpu_rOn, 3)); + // double C6 = 1.0 / pow(gpu_rCut, 6.0) - A6 / 3.0 * pow(gpu_rCut - gpu_rOn, + // 3) - B6 / 4.0 * pow(gpu_rCut - gpu_rOn, 4); // Optimized computation - double An = pn * ((pn + 1.0) * gpu_rOn - (pn + 4.0) * gpu_rCut) / - (pow(gpu_rCut, pn + 2.0) * (gpu_rCut - gpu_rOn) * (gpu_rCut - gpu_rOn)); + double An = + pn * ((pn + 1.0) * gpu_rOn - (pn + 4.0) * gpu_rCut) / + (pow(gpu_rCut, pn + 2.0) * (gpu_rCut - gpu_rOn) * (gpu_rCut - gpu_rOn)); double Bn = -pn * ((pn + 1.0) * gpu_rOn - (pn + 3.0) * gpu_rCut) / (pow(gpu_rCut, pn + 2.0) * (gpu_rCut - gpu_rOn) * - (gpu_rCut - gpu_rOn) * (gpu_rCut - gpu_rOn)); - double Cn = 1.0 / pow(gpu_rCut, pn) - An / 3.0 * (gpu_rCut - gpu_rOn) * - (gpu_rCut - gpu_rOn) * (gpu_rCut - gpu_rOn) - Bn / 4.0 * - (gpu_rCut - gpu_rOn) * (gpu_rCut - gpu_rOn) * - (gpu_rCut - gpu_rOn) * (gpu_rCut - gpu_rOn); - - double A6 = 6.0 * (7.0 * gpu_rOn - 10.0 * gpu_rCut) / - (pow(gpu_rCut, 8.0) * (gpu_rCut - gpu_rOn) * (gpu_rCut - gpu_rOn)); + (gpu_rCut - gpu_rOn) * (gpu_rCut - gpu_rOn)); + double Cn = 1.0 / pow(gpu_rCut, pn) - + An / 3.0 * (gpu_rCut - gpu_rOn) * (gpu_rCut - gpu_rOn) * + (gpu_rCut - gpu_rOn) - + Bn / 4.0 * (gpu_rCut - gpu_rOn) * (gpu_rCut - gpu_rOn) * + (gpu_rCut - gpu_rOn) * (gpu_rCut - gpu_rOn); + + double A6 = + 6.0 * (7.0 * gpu_rOn - 10.0 * gpu_rCut) / + (pow(gpu_rCut, 8.0) * (gpu_rCut - gpu_rOn) * (gpu_rCut - gpu_rOn)); double B6 = -6.0 * (7.0 * gpu_rOn - 9.0 * gpu_rCut) / - (pow(gpu_rCut, 8.0) * (gpu_rCut - gpu_rOn) * (gpu_rCut - gpu_rOn) * - (gpu_rCut - gpu_rOn)); - double C6 = pow(gpu_rCut, -6.0) - A6 / 3.0 * (gpu_rCut - gpu_rOn) * - (gpu_rCut - gpu_rOn) * (gpu_rCut - gpu_rOn) - B6 / 4.0 * - (gpu_rCut - gpu_rOn) * (gpu_rCut - gpu_rOn) * (gpu_rCut - gpu_rOn) * - (gpu_rCut - gpu_rOn); - - double shifttempRep = -(An / 3.0) * rij_ron_3 - - (Bn / 4.0) * rij_ron_4 - Cn; + (pow(gpu_rCut, 8.0) * (gpu_rCut - gpu_rOn) * + (gpu_rCut - gpu_rOn) * (gpu_rCut - gpu_rOn)); + double C6 = pow(gpu_rCut, -6.0) - + A6 / 3.0 * (gpu_rCut - gpu_rOn) * (gpu_rCut - gpu_rOn) * + (gpu_rCut - gpu_rOn) - + B6 / 4.0 * (gpu_rCut - gpu_rOn) * (gpu_rCut - gpu_rOn) * + (gpu_rCut - gpu_rOn) * (gpu_rCut - gpu_rOn); + + double shifttempRep = -(An / 3.0) * rij_ron_3 - (Bn / 4.0) * rij_ron_4 - Cn; double shifttempAtt = -(A6 / 3.0) * rij_ron_3 - (B6 / 4.0) * rij_ron_4 - C6; - const double shiftRep = ( distSq > gpu_rOn * gpu_rOn ? shifttempRep : -Cn); - const double shiftAtt = ( distSq > gpu_rOn * gpu_rOn ? shifttempAtt : -C6); + const double shiftRep = (distSq > gpu_rOn * gpu_rOn ? shifttempRep : -Cn); + const double shiftAtt = (distSq > gpu_rOn * gpu_rOn ? shifttempAtt : -C6); double sig6 = gpu_sigmaSq[index] * gpu_sigmaSq[index] * gpu_sigmaSq[index]; double sign = pow(gpu_sigmaSq[index], pn * 0.5); - double Eij = gpu_epsilon_Cn[index] * (sign * (r_n + shiftRep) - - sig6 * (r_6 + shiftAtt)); + double Eij = gpu_epsilon_Cn[index] * + (sign * (r_n + shiftRep) - sig6 * (r_6 + shiftAtt)); return Eij; } @@ -821,9 +739,8 @@ __device__ double CalcEnSwitchGPU(double distSq, int index, double *gpu_sigmaSq, double *gpu_n, double *gpu_epsilon_Cn, double gpu_rCut, double gpu_rOn, double gpu_lambdaVDW, double sc_sigma_6, - double sc_alpha, uint sc_power) -{ - if(gpu_lambdaVDW >= 0.999999) { + double sc_alpha, uint sc_power) { + if (gpu_lambdaVDW >= 0.999999) { return CalcEnSwitchGPUNoLambda(distSq, index, gpu_sigmaSq, gpu_n, gpu_epsilon_Cn, gpu_rCut, gpu_rOn); } @@ -835,19 +752,18 @@ __device__ double CalcEnSwitchGPU(double distSq, int index, double *gpu_sigmaSq, double softRsq = cbrt(softDist6); return gpu_lambdaVDW * CalcEnSwitchGPUNoLambda(softRsq, index, gpu_sigmaSq, - gpu_n, gpu_epsilon_Cn, - gpu_rCut, gpu_rOn); + gpu_n, gpu_epsilon_Cn, + gpu_rCut, gpu_rOn); } __device__ double CalcEnSwitchGPUNoLambda(double distSq, int index, - double *gpu_sigmaSq, double *gpu_n, - double *gpu_epsilon_Cn, - double gpu_rCut, double gpu_rOn) -{ + double *gpu_sigmaSq, double *gpu_n, + double *gpu_epsilon_Cn, + double gpu_rCut, double gpu_rOn) { double rCutSq = gpu_rCut * gpu_rCut; double rOnSq = gpu_rOn * gpu_rOn; - double rCutSq_rijSq = rCutSq - distSq; + double rCutSq_rijSq = rCutSq - distSq; double rCutSq_rijSq_Sq = rCutSq_rijSq * rCutSq_rijSq; double rRat2 = gpu_sigmaSq[index] / distSq; @@ -860,7 +776,7 @@ __device__ double CalcEnSwitchGPUNoLambda(double distSq, int index, double factor2 = pow((rCutSq - rOnSq), -3.0); double fE = rCutSq_rijSq_Sq * factor2 * (factor1 + 2.0 * distSq); - const double factE = ( distSq > rOnSq ? fE : 1.0); + const double factE = (distSq > rOnSq ? fE : 1.0); return (gpu_epsilon_Cn[index] * (repulse - attract)) * factE; } diff --git a/src/GPU/CalculateEnergyCUDAKernel.cuh b/src/GPU/CalculateEnergyCUDAKernel.cuh index f30635906..7e3ba77ee 100644 --- a/src/GPU/CalculateEnergyCUDAKernel.cuh +++ b/src/GPU/CalculateEnergyCUDAKernel.cuh @@ -1,96 +1,55 @@ -/******************************************************************************* -GPU OPTIMIZED MONTE CARLO (GOMC) 2.70 -Copyright (C) 2018 GOMC Group -A copy of the GNU General Public License can be found in the COPYRIGHT.txt -along with this program, also can be found at . -********************************************************************************/ -#pragma once +/****************************************************************************** +GPU OPTIMIZED MONTE CARLO (GOMC) Copyright (C) GOMC Group +A copy of the MIT License can be found in License.txt with this program or at +. +******************************************************************************/ +#ifndef CALCULATE_ENERGY_CUDA_KERNEL_H +#define CALCULATE_ENERGY_CUDA_KERNEL_H + #ifdef GOMC_CUDA +#include "BoxDimensions.h" +#include "VariablesCUDA.cuh" +#include "XYZArray.h" #include #include #include -#include "XYZArray.h" -#include "BoxDimensions.h" -#include "VariablesCUDA.cuh" -void CallBoxInterGPU(VariablesCUDA *vars, - const std::vector &cellVector, +void CallBoxInterGPU(VariablesCUDA *vars, const std::vector &cellVector, const std::vector &cellStartIndex, - const std::vector > &neighborList, - XYZArray const &coords, - BoxDimensions const &boxAxes, + const std::vector> &neighborList, + XYZArray const &coords, BoxDimensions const &boxAxes, bool electrostatic, const std::vector &particleCharge, const std::vector &particleKind, - const std::vector &particleMol, - double &REn, - double &LJEn, - bool sc_coul, - double sc_sigma_6, - double sc_alpha, - double qqFact, - uint sc_power, - uint const box); - -__global__ void BoxInterGPU(int *gpu_cellStartIndex, - int *gpu_cellVector, - int *gpu_neighborList, - int numberOfCells, - double *gpu_x, - double *gpu_y, - double *gpu_z, - double3 axis, - double3 halfAx, - bool electrostatic, - double *gpu_particleCharge, - int *gpu_particleKind, - int *gpu_particleMol, - double *gpu_REn, - double *gpu_LJEn, - double *gpu_sigmaSq, - double *gpu_epsilon_Cn, - double *gpu_n, - int *gpu_VDW_Kind, - int *gpu_isMartini, - int *gpu_count, - double *gpu_rCut, - double *gpu_rCutCoulomb, - double *gpu_rCutLow, - double *gpu_rOn, - double *gpu_alpha, - int *gpu_ewald, - double *gpu_diElectric_1, - int *gpu_nonOrth, - double *gpu_cell_x, - double *gpu_cell_y, - double *gpu_cell_z, - double *gpu_Invcell_x, - double *gpu_Invcell_y, - double *gpu_Invcell_z, - bool sc_coul, - double sc_sigma_6, - double sc_alpha, - double qqFact, - uint sc_power, - double *gpu_rMin, - double *gpu_rMaxSq, - double *gpu_expConst, - int *gpu_molIndex, - double *gpu_lambdaVDW, - double *gpu_lambdaCoulomb, - bool *gpu_isFraction, - int box); + const std::vector &particleMol, double &REn, + double &LJEn, bool sc_coul, double sc_sigma_6, + double sc_alpha, uint sc_power, uint const box); +__global__ void +BoxInterGPU(int *gpu_cellStartIndex, int *gpu_cellVector, int *gpu_neighborList, + int numberOfCells, double *gpu_x, double *gpu_y, double *gpu_z, + double3 axis, double3 halfAx, bool electrostatic, + double *gpu_particleCharge, int *gpu_particleKind, + int *gpu_particleMol, double *gpu_REn, double *gpu_LJEn, + double *gpu_sigmaSq, double *gpu_epsilon_Cn, double *gpu_n, + int *gpu_VDW_Kind, int *gpu_isMartini, int *gpu_count, + double *gpu_rCut, double *gpu_rCutCoulomb, double *gpu_rCutLow, + double *gpu_rOn, double *gpu_alpha, int *gpu_ewald, + double *gpu_diElectric_1, int *gpu_nonOrth, double *gpu_cell_x, + double *gpu_cell_y, double *gpu_cell_z, double *gpu_Invcell_x, + double *gpu_Invcell_y, double *gpu_Invcell_z, bool sc_coul, + double sc_sigma_6, double sc_alpha, uint sc_power, double *gpu_rMin, + double *gpu_rMaxSq, double *gpu_expConst, int *gpu_molIndex, + double *gpu_lambdaVDW, double *gpu_lambdaCoulomb, + bool *gpu_isFraction, int box); -__device__ double CalcCoulombGPU(double distSq, int kind1, int kind2, - double qi_qj_fact, double gpu_rCutLow, - int gpu_ewald, int gpu_VDW_Kind, - double gpu_alpha, double gpu_rCutCoulomb, - int gpu_isMartini, double gpu_diElectric_1, - double gpu_lambdaCoulomb, bool sc_coul, - double sc_sigma_6, double sc_alpha, - uint sc_power, double *gpu_sigmaSq, - int gpu_count); +__device__ double +CalcCoulombGPU(double distSq, int kind1, int kind2, double qi_qj_fact, + double gpu_rCutLow, int gpu_ewald, int gpu_VDW_Kind, + double gpu_alpha, double gpu_rCutCoulomb, int gpu_isMartini, + double gpu_diElectric_1, double gpu_lambdaCoulomb, bool sc_coul, + double sc_sigma_6, double sc_alpha, uint sc_power, + double *gpu_sigmaSq, int gpu_count); __device__ double CalcCoulombVirGPU(double distSq, double qi_qj, double gpu_rCutCoulomb, double gpu_alpha, int gpu_VDW_Kind, int gpu_ewald, @@ -104,78 +63,74 @@ __device__ double CalcEnGPU(double distSq, int kind1, int kind2, double *gpu_rMin, double *gpu_rMaxSq, double *gpu_expConst); -//ElectroStatic Calculation +// ElectroStatic Calculation //**************************************************************// -__device__ double CalcCoulombParticleGPU(double distSq, int index, double qi_qj_fact, - int gpu_ewald, double gpu_alpha, - double gpu_lambdaCoulomb, bool sc_coul, - double sc_sigma_6, double sc_alpha, - uint sc_power, double *gpu_sigmaSq); +__device__ double CalcCoulombParticleGPU(double distSq, int index, + double qi_qj_fact, int gpu_ewald, + double gpu_alpha, + double gpu_lambdaCoulomb, bool sc_coul, + double sc_sigma_6, double sc_alpha, + uint sc_power, double *gpu_sigmaSq); __device__ double CalcCoulombParticleGPUNoLambda(double distSq, - double qi_qj_fact, - int gpu_ewald, - double gpu_alpha); -__device__ double CalcCoulombShiftGPU(double distSq, int index, double qi_qj_fact, - int gpu_ewald, double gpu_alpha, - double gpu_rCut, double gpu_lambdaCoulomb, - bool sc_coul, double sc_sigma_6, - double sc_alpha, uint sc_power, - double *gpu_sigmaSq); + double qi_qj_fact, + int gpu_ewald, + double gpu_alpha); +__device__ double CalcCoulombShiftGPU(double distSq, int index, + double qi_qj_fact, int gpu_ewald, + double gpu_alpha, double gpu_rCut, + double gpu_lambdaCoulomb, bool sc_coul, + double sc_sigma_6, double sc_alpha, + uint sc_power, double *gpu_sigmaSq); __device__ double CalcCoulombShiftGPUNoLambda(double distSq, double qi_qj_fact, - int gpu_ewald, double gpu_alpha, - double gpu_rCut); -__device__ double CalcCoulombExp6GPU(double distSq, int index, double qi_qj_fact, - int gpu_ewald, double gpu_alpha, - double gpu_lambdaCoulomb, bool sc_coul, - double sc_sigma_6, double sc_alpha, - uint sc_power, double *gpu_sigmaSq); + int gpu_ewald, double gpu_alpha, + double gpu_rCut); +__device__ double CalcCoulombExp6GPU(double distSq, int index, + double qi_qj_fact, int gpu_ewald, + double gpu_alpha, double gpu_lambdaCoulomb, + bool sc_coul, double sc_sigma_6, + double sc_alpha, uint sc_power, + double *gpu_sigmaSq); __device__ double CalcCoulombExp6GPUNoLambda(double distSq, double qi_qj_fact, - int gpu_ewald, double gpu_alpha); -__device__ double CalcCoulombSwitchMartiniGPU(double distSq, int index, double qi_qj_fact, - int gpu_ewald, double gpu_alpha, - double gpu_rCut, - double gpu_diElectric_1, - double gpu_lambdaCoulomb, - bool sc_coul, double sc_sigma_6, - double sc_alpha, uint sc_power, - double *gpu_sigmaSq); -__device__ double CalcCoulombSwitchMartiniGPUNoLambda(double distSq, - double qi_qj_fact, - int gpu_ewald, - double gpu_alpha, - double gpu_rCut, - double gpu_diElectric_1); -__device__ double CalcCoulombSwitchGPU(double distSq, int index, double qi_qj_fact, - double gpu_alpha, int gpu_ewald, - double gpu_rCut, + int gpu_ewald, double gpu_alpha); +__device__ double +CalcCoulombSwitchMartiniGPU(double distSq, int index, double qi_qj_fact, + int gpu_ewald, double gpu_alpha, double gpu_rCut, + double gpu_diElectric_1, double gpu_lambdaCoulomb, + bool sc_coul, double sc_sigma_6, double sc_alpha, + uint sc_power, double *gpu_sigmaSq); +__device__ double +CalcCoulombSwitchMartiniGPUNoLambda(double distSq, double qi_qj_fact, + int gpu_ewald, double gpu_alpha, + double gpu_rCut, double gpu_diElectric_1); +__device__ double CalcCoulombSwitchGPU(double distSq, int index, + double qi_qj_fact, double gpu_alpha, + int gpu_ewald, double gpu_rCut, double gpu_lambdaCoulomb, bool sc_coul, double sc_sigma_6, double sc_alpha, uint sc_power, double *gpu_sigmaSq); __device__ double CalcCoulombSwitchGPUNoLambda(double distSq, double qi_qj_fact, - int gpu_ewald, double gpu_alpha, double gpu_rCut); - + int gpu_ewald, double gpu_alpha, + double gpu_rCut); -//VDW Calculation +// VDW Calculation //*****************************************************************// __device__ double CalcEnParticleGPU(double distSq, int index, double *gpu_sigmaSq, double *gpu_n, double *gpu_epsilon_Cn, - double gpu_lambdaVDW, - double sc_sigma_6, - double sc_alpha, - uint sc_power); + double gpu_lambdaVDW, double sc_sigma_6, + double sc_alpha, uint sc_power); __device__ double CalcEnParticleGPUNoLambda(double distSq, int index, - double *gpu_sigmaSq, double *gpu_n, - double *gpu_epsilon_Cn); + double *gpu_sigmaSq, double *gpu_n, + double *gpu_epsilon_Cn); __device__ double CalcEnShiftGPU(double distSq, int index, double *gpu_sigmaSq, double *gpu_n, double *gpu_epsilon_Cn, double gpu_rCut, double gpu_lambdaVDW, double sc_sigma_6, double sc_alpha, uint sc_power); __device__ double CalcEnShiftGPUNoLambda(double distSq, int index, - double *gpu_sigmaSq, - double *gpu_n, double *gpu_epsilon_Cn, - double gpu_rCut); + double *gpu_sigmaSq, double *gpu_n, + double *gpu_epsilon_Cn, + double gpu_rCut); __device__ double CalcEnExp6GPU(double distSq, int index, double *gpu_sigmaSq, double *gpu_n, double gpu_lambdaVDW, double sc_sigma_6, double sc_alpha, @@ -183,28 +138,24 @@ __device__ double CalcEnExp6GPU(double distSq, int index, double *gpu_sigmaSq, double *gpu_rMaxSq, double *gpu_expConst); __device__ double CalcEnExp6GPUNoLambda(double distSq, int index, double *gpu_n, double *gpu_rMin, double *gpu_expConst); -__device__ double CalcEnSwitchMartiniGPU(double distSq, int index, - double *gpu_sigmaSq, double *gpu_n, - double *gpu_epsilon_Cn, - double gpu_rCut, double gpu_rOn, - double gpu_lambdaVDW, - double sc_sigma_6, - double sc_alpha, - uint sc_power); -__device__ double CalcEnSwitchMartiniGPUNoLambda(double distSq, int index, - double *gpu_sigmaSq, - double *gpu_n, - double *gpu_epsilon_Cn, - double gpu_rCut, - double gpu_rOn); +__device__ double +CalcEnSwitchMartiniGPU(double distSq, int index, double *gpu_sigmaSq, + double *gpu_n, double *gpu_epsilon_Cn, double gpu_rCut, + double gpu_rOn, double gpu_lambdaVDW, double sc_sigma_6, + double sc_alpha, uint sc_power); +__device__ double +CalcEnSwitchMartiniGPUNoLambda(double distSq, int index, double *gpu_sigmaSq, + double *gpu_n, double *gpu_epsilon_Cn, + double gpu_rCut, double gpu_rOn); __device__ double CalcEnSwitchGPU(double distSq, int index, double *gpu_sigmaSq, double *gpu_n, double *gpu_epsilon_Cn, double gpu_rCut, double gpu_rOn, double gpu_lambdaVDW, double sc_sigma_6, double sc_alpha, uint sc_power); __device__ double CalcEnSwitchGPUNoLambda(double distSq, int index, - double *gpu_sigmaSq, double *gpu_n, - double *gpu_epsilon_Cn, - double gpu_rCut, double gpu_rOn); + double *gpu_sigmaSq, double *gpu_n, + double *gpu_epsilon_Cn, + double gpu_rCut, double gpu_rOn); #endif /*GOMC_CUDA*/ +#endif /*CALCULATE_ENERGY_CUDA_KERNEL_H*/ diff --git a/src/GPU/CalculateEwaldCUDAKernel.cu b/src/GPU/CalculateEwaldCUDAKernel.cu index 323a1152f..23bb0728d 100644 --- a/src/GPU/CalculateEwaldCUDAKernel.cu +++ b/src/GPU/CalculateEwaldCUDAKernel.cu @@ -1,20 +1,21 @@ -/******************************************************************************* -GPU OPTIMIZED MONTE CARLO (GOMC) 2.70 -Copyright (C) 2018 GOMC Group -A copy of the GNU General Public License can be found in the COPYRIGHT.txt -along with this program, also can be found at . -********************************************************************************/ +/****************************************************************************** +GPU OPTIMIZED MONTE CARLO (GOMC) Copyright (C) GOMC Group +A copy of the MIT License can be found in License.txt with this program or at +. +******************************************************************************/ #ifdef GOMC_CUDA #include #include + +#include + #include "BoxDimensions.h" +#include "CUDAMemoryManager.cuh" #include "CalculateEwaldCUDAKernel.cuh" -#include "ConstantDefinitionsCUDAKernel.cuh" #include "CalculateMinImageCUDAKernel.cuh" -#include "CUDAMemoryManager.cuh" +#include "ConstantDefinitionsCUDAKernel.cuh" #include "cub/cub.cuh" -#include using namespace cub; @@ -23,35 +24,27 @@ using namespace cub; #define FULL_MASK 0xffffffff -//Use this function when calculating the reciprocal terms -//for a new volume. A change in box dimensions. -void CallBoxReciprocalSetupGPU(VariablesCUDA *vars, - XYZArray const &coords, - double const *kx, - double const *ky, +// Use this function when calculating the reciprocal terms +// for a new volume. A change in box dimensions. +void CallBoxReciprocalSetupGPU(VariablesCUDA *vars, XYZArray const &coords, + double const *kx, double const *ky, double const *kz, const std::vector &particleCharge, - uint imageSize, - double *sumRnew, - double *sumInew, - double *prefact, - double *hsqr, - double &energyRecip, - uint box) -{ + uint imageSize, double *sumRnew, double *sumInew, + double *prefact, double *hsqr, + double &energyRecip, uint box) { double *gpu_particleCharge; double *gpu_energyRecip; double *gpu_final_energyRecip; int atomNumber = coords.Count(); - CUMALLOC((void**) &gpu_particleCharge, + CUMALLOC((void **)&gpu_particleCharge, particleCharge.size() * sizeof(double)); - CUMALLOC((void**) &gpu_energyRecip, imageSize * sizeof(double)); - CUMALLOC((void**) &gpu_final_energyRecip, sizeof(double)); + CUMALLOC((void **)&gpu_energyRecip, imageSize * sizeof(double)); + CUMALLOC((void **)&gpu_final_energyRecip, sizeof(double)); cudaMemcpy(gpu_particleCharge, &particleCharge[0], - particleCharge.size() * sizeof(double), - cudaMemcpyHostToDevice); + particleCharge.size() * sizeof(double), cudaMemcpyHostToDevice); checkLastErrorCUDA(__FILE__, __LINE__); cudaMemcpy(vars->gpu_x, coords.x, atomNumber * sizeof(double), cudaMemcpyHostToDevice); @@ -83,38 +76,26 @@ void CallBoxReciprocalSetupGPU(VariablesCUDA *vars, checkLastErrorCUDA(__FILE__, __LINE__); dim3 threadsPerBlock(256, 1, 1); - dim3 blocksPerGrid((int)(imageSize / threadsPerBlock.x) + 1, (int)(atomNumber / PARTICLES_PER_BLOCK) + 1, 1); - BoxReciprocalSumsGPU <<< blocksPerGrid, threadsPerBlock>>>( - vars->gpu_x, - vars->gpu_y, - vars->gpu_z, - vars->gpu_kx[box], - vars->gpu_ky[box], - vars->gpu_kz[box], - atomNumber, - gpu_particleCharge, - vars->gpu_sumRnew[box], - vars->gpu_sumInew[box], - imageSize); + dim3 blocksPerGrid((int)(imageSize / threadsPerBlock.x) + 1, + (int)(atomNumber / PARTICLES_PER_BLOCK) + 1, 1); + BoxReciprocalSumsGPU<<>>( + vars->gpu_x, vars->gpu_y, vars->gpu_z, vars->gpu_kx[box], + vars->gpu_ky[box], vars->gpu_kz[box], atomNumber, gpu_particleCharge, + vars->gpu_sumRnew[box], vars->gpu_sumInew[box], imageSize); cudaDeviceSynchronize(); checkLastErrorCUDA(__FILE__, __LINE__); - //Need just one thread per image for this kernel. + // Need just one thread per image for this kernel. blocksPerGrid.y = 1; - BoxReciprocalGPU <<< blocksPerGrid, threadsPerBlock>>>( - vars->gpu_prefact[box], - vars->gpu_sumRnew[box], - vars->gpu_sumInew[box], - gpu_energyRecip, - imageSize); + BoxReciprocalGPU<<>>( + vars->gpu_prefact[box], vars->gpu_sumRnew[box], vars->gpu_sumInew[box], + gpu_energyRecip, imageSize); cudaDeviceSynchronize(); checkLastErrorCUDA(__FILE__, __LINE__); - cudaMemcpy(sumRnew, vars->gpu_sumRnew[box], - imageSize * sizeof(double), + cudaMemcpy(sumRnew, vars->gpu_sumRnew[box], imageSize * sizeof(double), cudaMemcpyDeviceToHost); - cudaMemcpy(sumInew, vars->gpu_sumInew[box], - imageSize * sizeof(double), + cudaMemcpy(sumInew, vars->gpu_sumInew[box], imageSize * sizeof(double), cudaMemcpyDeviceToHost); // ReduceSum @@ -125,8 +106,8 @@ void CallBoxReciprocalSetupGPU(VariablesCUDA *vars, CUMALLOC(&d_temp_storage, temp_storage_bytes); DeviceReduce::Sum(d_temp_storage, temp_storage_bytes, gpu_energyRecip, gpu_final_energyRecip, imageSize); - cudaMemcpy(&energyRecip, gpu_final_energyRecip, - sizeof(double), cudaMemcpyDeviceToHost); + cudaMemcpy(&energyRecip, gpu_final_energyRecip, sizeof(double), + cudaMemcpyDeviceToHost); CUFREE(gpu_particleCharge); CUFREE(gpu_energyRecip); @@ -134,31 +115,24 @@ void CallBoxReciprocalSetupGPU(VariablesCUDA *vars, CUFREE(d_temp_storage); } - -//Use this function when calculating the reciprocal terms -//with the current volume. -void CallBoxReciprocalSumsGPU(VariablesCUDA *vars, - XYZArray const &coords, +// Use this function when calculating the reciprocal terms +// with the current volume. +void CallBoxReciprocalSumsGPU(VariablesCUDA *vars, XYZArray const &coords, const std::vector &particleCharge, - uint imageSize, - double *sumRnew, - double *sumInew, - double &energyRecip, - uint box) -{ + uint imageSize, double *sumRnew, double *sumInew, + double &energyRecip, uint box) { double *gpu_particleCharge; double *gpu_energyRecip; double *gpu_final_energyRecip; int atomNumber = coords.Count(); - CUMALLOC((void**) &gpu_particleCharge, + CUMALLOC((void **)&gpu_particleCharge, particleCharge.size() * sizeof(double)); - CUMALLOC((void**) &gpu_energyRecip, imageSize * sizeof(double)); - CUMALLOC((void**) &gpu_final_energyRecip, sizeof(double)); + CUMALLOC((void **)&gpu_energyRecip, imageSize * sizeof(double)); + CUMALLOC((void **)&gpu_final_energyRecip, sizeof(double)); cudaMemcpy(gpu_particleCharge, &particleCharge[0], - particleCharge.size() * sizeof(double), - cudaMemcpyHostToDevice); + particleCharge.size() * sizeof(double), cudaMemcpyHostToDevice); checkLastErrorCUDA(__FILE__, __LINE__); cudaMemcpy(vars->gpu_x, coords.x, atomNumber * sizeof(double), cudaMemcpyHostToDevice); @@ -175,38 +149,27 @@ void CallBoxReciprocalSumsGPU(VariablesCUDA *vars, checkLastErrorCUDA(__FILE__, __LINE__); dim3 threadsPerBlock(256, 1, 1); - dim3 blocksPerGrid((int)(imageSize / threadsPerBlock.x) + 1, (int)(atomNumber / PARTICLES_PER_BLOCK) + 1, 1); - BoxReciprocalSumsGPU <<< blocksPerGrid, threadsPerBlock>>>( - vars->gpu_x, - vars->gpu_y, - vars->gpu_z, - vars->gpu_kxRef[box], - vars->gpu_kyRef[box], - vars->gpu_kzRef[box], - atomNumber, - gpu_particleCharge, - vars->gpu_sumRnew[box], - vars->gpu_sumInew[box], - imageSize); + dim3 blocksPerGrid((int)(imageSize / threadsPerBlock.x) + 1, + (int)(atomNumber / PARTICLES_PER_BLOCK) + 1, 1); + BoxReciprocalSumsGPU<<>>( + vars->gpu_x, vars->gpu_y, vars->gpu_z, vars->gpu_kxRef[box], + vars->gpu_kyRef[box], vars->gpu_kzRef[box], atomNumber, + gpu_particleCharge, vars->gpu_sumRnew[box], vars->gpu_sumInew[box], + imageSize); cudaDeviceSynchronize(); checkLastErrorCUDA(__FILE__, __LINE__); - //Need just one thread per image for this kernel. + // Need just one thread per image for this kernel. blocksPerGrid.y = 1; - BoxReciprocalGPU <<< blocksPerGrid, threadsPerBlock>>>( - vars->gpu_prefactRef[box], - vars->gpu_sumRnew[box], - vars->gpu_sumInew[box], - gpu_energyRecip, - imageSize); + BoxReciprocalGPU<<>>( + vars->gpu_prefactRef[box], vars->gpu_sumRnew[box], vars->gpu_sumInew[box], + gpu_energyRecip, imageSize); cudaDeviceSynchronize(); checkLastErrorCUDA(__FILE__, __LINE__); - cudaMemcpy(sumRnew, vars->gpu_sumRnew[box], - imageSize * sizeof(double), + cudaMemcpy(sumRnew, vars->gpu_sumRnew[box], imageSize * sizeof(double), cudaMemcpyDeviceToHost); - cudaMemcpy(sumInew, vars->gpu_sumInew[box], - imageSize * sizeof(double), + cudaMemcpy(sumInew, vars->gpu_sumInew[box], imageSize * sizeof(double), cudaMemcpyDeviceToHost); // ReduceSum @@ -217,8 +180,8 @@ void CallBoxReciprocalSumsGPU(VariablesCUDA *vars, CUMALLOC(&d_temp_storage, temp_storage_bytes); DeviceReduce::Sum(d_temp_storage, temp_storage_bytes, gpu_energyRecip, gpu_final_energyRecip, imageSize); - cudaMemcpy(&energyRecip, gpu_final_energyRecip, - sizeof(double), cudaMemcpyDeviceToHost); + cudaMemcpy(&energyRecip, gpu_final_energyRecip, sizeof(double), + cudaMemcpyDeviceToHost); CUFREE(gpu_particleCharge); CUFREE(gpu_energyRecip); @@ -226,38 +189,36 @@ void CallBoxReciprocalSumsGPU(VariablesCUDA *vars, CUFREE(d_temp_storage); } - -__global__ void BoxReciprocalSumsGPU(double *gpu_x, - double *gpu_y, - double *gpu_z, - double *gpu_kx, - double *gpu_ky, - double *gpu_kz, - int atomNumber, - double *gpu_particleCharge, - double *gpu_sumRnew, - double *gpu_sumInew, - int imageSize) -{ +__global__ void BoxReciprocalSumsGPU(double *gpu_x, double *gpu_y, + double *gpu_z, double *gpu_kx, + double *gpu_ky, double *gpu_kz, + int atomNumber, double *gpu_particleCharge, + double *gpu_sumRnew, double *gpu_sumInew, + int imageSize) { __shared__ double shared_coords[PARTICLES_PER_BLOCK * 3]; int imageID = blockIdx.x * blockDim.x + threadIdx.x; int offset_coordinates_index = blockIdx.y * PARTICLES_PER_BLOCK; - int numberOfAtoms = min(PARTICLES_PER_BLOCK, atomNumber - offset_coordinates_index); + int numberOfAtoms = + min(PARTICLES_PER_BLOCK, atomNumber - offset_coordinates_index); double sumR = 0.0, sumI = 0.0; - if(threadIdx.x < numberOfAtoms) { - shared_coords[threadIdx.x * 3 ] = gpu_x[offset_coordinates_index + threadIdx.x]; - shared_coords[threadIdx.x * 3 + 1] = gpu_y[offset_coordinates_index + threadIdx.x]; - shared_coords[threadIdx.x * 3 + 2] = gpu_z[offset_coordinates_index + threadIdx.x]; + if (threadIdx.x < numberOfAtoms) { + shared_coords[threadIdx.x * 3] = + gpu_x[offset_coordinates_index + threadIdx.x]; + shared_coords[threadIdx.x * 3 + 1] = + gpu_y[offset_coordinates_index + threadIdx.x]; + shared_coords[threadIdx.x * 3 + 2] = + gpu_z[offset_coordinates_index + threadIdx.x]; } - if(imageID >= imageSize) + if (imageID >= imageSize) return; __syncthreads(); - for(int particleID = 0; particleID < numberOfAtoms; particleID++) { - double dot = DotProductGPU(gpu_kx[imageID], gpu_ky[imageID], gpu_kz[imageID], - shared_coords[particleID * 3], shared_coords[particleID * 3 + 1], + for (int particleID = 0; particleID < numberOfAtoms; particleID++) { + double dot = DotProductGPU(gpu_kx[imageID], gpu_ky[imageID], + gpu_kz[imageID], shared_coords[particleID * 3], + shared_coords[particleID * 3 + 1], shared_coords[particleID * 3 + 2]); double dotsin, dotcos; sincos(dot, &dotsin, &dotcos); @@ -269,14 +230,11 @@ __global__ void BoxReciprocalSumsGPU(double *gpu_x, atomicAdd(&gpu_sumInew[imageID], sumI); } -__global__ void BoxReciprocalGPU(double *gpu_prefact, - double *gpu_sumRnew, - double *gpu_sumInew, - double *gpu_energyRecip, - int imageSize) -{ +__global__ void BoxReciprocalGPU(double *gpu_prefact, double *gpu_sumRnew, + double *gpu_sumInew, double *gpu_energyRecip, + int imageSize) { int threadID = blockIdx.x * blockDim.x + threadIdx.x; - if(threadID >= imageSize) + if (threadID >= imageSize) return; gpu_energyRecip[threadID] = ((gpu_sumRnew[threadID] * gpu_sumRnew[threadID] + @@ -284,16 +242,11 @@ __global__ void BoxReciprocalGPU(double *gpu_prefact, gpu_prefact[threadID]); } -void CallMolReciprocalGPU(VariablesCUDA *vars, - XYZArray const ¤tCoords, +void CallMolReciprocalGPU(VariablesCUDA *vars, XYZArray const ¤tCoords, XYZArray const &newCoords, const std::vector &particleCharge, - uint imageSize, - double *sumRnew, - double *sumInew, - double &energyRecipNew, - uint box) -{ + uint imageSize, double *sumRnew, double *sumInew, + double &energyRecipNew, uint box) { // Calculate atom number int atomNumber = currentCoords.Count(); int newCoordsNumber = newCoords.Count(); @@ -301,14 +254,13 @@ void CallMolReciprocalGPU(VariablesCUDA *vars, int blocksPerGrid, threadsPerBlock; double *gpu_energyRecipNew, *gpu_final_energyRecipNew; - CUMALLOC((void**) &gpu_particleCharge, + CUMALLOC((void **)&gpu_particleCharge, particleCharge.size() * sizeof(double)); - CUMALLOC((void**) &gpu_energyRecipNew, imageSize * sizeof(double)); - CUMALLOC((void**) &gpu_final_energyRecipNew, sizeof(double)); + CUMALLOC((void **)&gpu_energyRecipNew, imageSize * sizeof(double)); + CUMALLOC((void **)&gpu_final_energyRecipNew, sizeof(double)); cudaMemcpy(gpu_particleCharge, &particleCharge[0], - particleCharge.size() * sizeof(double), - cudaMemcpyHostToDevice); + particleCharge.size() * sizeof(double), cudaMemcpyHostToDevice); cudaMemcpy(vars->gpu_x, currentCoords.x, atomNumber * sizeof(double), cudaMemcpyHostToDevice); @@ -326,20 +278,13 @@ void CallMolReciprocalGPU(VariablesCUDA *vars, threadsPerBlock = 256; blocksPerGrid = (int)(imageSize / threadsPerBlock) + 1; - MolReciprocalGPU <<< blocksPerGrid, - threadsPerBlock>>>(vars->gpu_x, vars->gpu_y, vars->gpu_z, - vars->gpu_nx, vars->gpu_ny, vars->gpu_nz, - vars->gpu_kxRef[box], vars->gpu_kyRef[box], - vars->gpu_kzRef[box], - atomNumber, - gpu_particleCharge, - vars->gpu_sumRnew[box], - vars->gpu_sumInew[box], - vars->gpu_sumRref[box], - vars->gpu_sumIref[box], - vars->gpu_prefactRef[box], - gpu_energyRecipNew, - imageSize); + MolReciprocalGPU<<>>( + vars->gpu_x, vars->gpu_y, vars->gpu_z, vars->gpu_nx, vars->gpu_ny, + vars->gpu_nz, vars->gpu_kxRef[box], vars->gpu_kyRef[box], + vars->gpu_kzRef[box], atomNumber, gpu_particleCharge, + vars->gpu_sumRnew[box], vars->gpu_sumInew[box], vars->gpu_sumRref[box], + vars->gpu_sumIref[box], vars->gpu_prefactRef[box], gpu_energyRecipNew, + imageSize); cudaDeviceSynchronize(); checkLastErrorCUDA(__FILE__, __LINE__); @@ -356,9 +301,8 @@ void CallMolReciprocalGPU(VariablesCUDA *vars, CUMALLOC(&d_temp_storage, temp_storage_bytes); DeviceReduce::Sum(d_temp_storage, temp_storage_bytes, gpu_energyRecipNew, gpu_final_energyRecipNew, imageSize); - cudaMemcpy(&energyRecipNew, gpu_final_energyRecipNew, - sizeof(double), cudaMemcpyDeviceToHost); - + cudaMemcpy(&energyRecipNew, gpu_final_energyRecipNew, sizeof(double), + cudaMemcpyDeviceToHost); CUFREE(gpu_particleCharge); CUFREE(gpu_energyRecipNew); @@ -366,93 +310,73 @@ void CallMolReciprocalGPU(VariablesCUDA *vars, CUFREE(d_temp_storage); } - -//Calculate reciprocal term for lambdaNew and Old with same coordinates +// Calculate reciprocal term for lambdaNew and Old with same coordinates void CallChangeLambdaMolReciprocalGPU(VariablesCUDA *vars, XYZArray const &coords, const std::vector &particleCharge, - uint imageSize, - double *sumRnew, - double *sumInew, - double &energyRecipNew, - const double lambdaCoef, - uint box) -{ -// Calculate atom number -int atomNumber = coords.Count(); -double *gpu_particleCharge; -int blocksPerGrid, threadsPerBlock; -double *gpu_energyRecipNew, *gpu_final_energyRecipNew; - -CUMALLOC((void**) &gpu_particleCharge, -particleCharge.size() * sizeof(double)); -CUMALLOC((void**) &gpu_energyRecipNew, imageSize * sizeof(double)); -CUMALLOC((void**) &gpu_final_energyRecipNew, sizeof(double)); - -cudaMemcpy(gpu_particleCharge, &particleCharge[0], -particleCharge.size() * sizeof(double), -cudaMemcpyHostToDevice); - -cudaMemcpy(vars->gpu_x, coords.x, atomNumber * sizeof(double), -cudaMemcpyHostToDevice); -cudaMemcpy(vars->gpu_y, coords.y, atomNumber * sizeof(double), -cudaMemcpyHostToDevice); -cudaMemcpy(vars->gpu_z, coords.z, atomNumber * sizeof(double), -cudaMemcpyHostToDevice); - -threadsPerBlock = 256; -blocksPerGrid = (int)(imageSize / threadsPerBlock) + 1; -ChangeLambdaMolReciprocalGPU <<< blocksPerGrid, threadsPerBlock>>>( - vars->gpu_x, vars->gpu_y, vars->gpu_z, - vars->gpu_kxRef[box], vars->gpu_kyRef[box], - vars->gpu_kzRef[box], - atomNumber, - gpu_particleCharge, - vars->gpu_sumRnew[box], - vars->gpu_sumInew[box], - vars->gpu_sumRref[box], - vars->gpu_sumIref[box], - vars->gpu_prefactRef[box], - gpu_energyRecipNew, - lambdaCoef, - imageSize); - -cudaDeviceSynchronize(); -checkLastErrorCUDA(__FILE__, __LINE__); - -cudaMemcpy(sumRnew, vars->gpu_sumRnew[box], imageSize * sizeof(double), -cudaMemcpyDeviceToHost); -cudaMemcpy(sumInew, vars->gpu_sumInew[box], imageSize * sizeof(double), -cudaMemcpyDeviceToHost); - -// ReduceSum -void *d_temp_storage = NULL; -size_t temp_storage_bytes = 0; -DeviceReduce::Sum(d_temp_storage, temp_storage_bytes, gpu_energyRecipNew, -gpu_final_energyRecipNew, imageSize); -CUMALLOC(&d_temp_storage, temp_storage_bytes); -DeviceReduce::Sum(d_temp_storage, temp_storage_bytes, gpu_energyRecipNew, -gpu_final_energyRecipNew, imageSize); -cudaMemcpy(&energyRecipNew, gpu_final_energyRecipNew, -sizeof(double), cudaMemcpyDeviceToHost); - - -CUFREE(gpu_particleCharge); -CUFREE(gpu_energyRecipNew); -CUFREE(gpu_final_energyRecipNew); -CUFREE(d_temp_storage); + uint imageSize, double *sumRnew, + double *sumInew, double &energyRecipNew, + const double lambdaCoef, uint box) { + // Calculate atom number + int atomNumber = coords.Count(); + double *gpu_particleCharge; + int blocksPerGrid, threadsPerBlock; + double *gpu_energyRecipNew, *gpu_final_energyRecipNew; + + CUMALLOC((void **)&gpu_particleCharge, + particleCharge.size() * sizeof(double)); + CUMALLOC((void **)&gpu_energyRecipNew, imageSize * sizeof(double)); + CUMALLOC((void **)&gpu_final_energyRecipNew, sizeof(double)); + + cudaMemcpy(gpu_particleCharge, &particleCharge[0], + particleCharge.size() * sizeof(double), cudaMemcpyHostToDevice); + + cudaMemcpy(vars->gpu_x, coords.x, atomNumber * sizeof(double), + cudaMemcpyHostToDevice); + cudaMemcpy(vars->gpu_y, coords.y, atomNumber * sizeof(double), + cudaMemcpyHostToDevice); + cudaMemcpy(vars->gpu_z, coords.z, atomNumber * sizeof(double), + cudaMemcpyHostToDevice); + + threadsPerBlock = 256; + blocksPerGrid = (int)(imageSize / threadsPerBlock) + 1; + ChangeLambdaMolReciprocalGPU<<>>( + vars->gpu_x, vars->gpu_y, vars->gpu_z, vars->gpu_kxRef[box], + vars->gpu_kyRef[box], vars->gpu_kzRef[box], atomNumber, + gpu_particleCharge, vars->gpu_sumRnew[box], vars->gpu_sumInew[box], + vars->gpu_sumRref[box], vars->gpu_sumIref[box], vars->gpu_prefactRef[box], + gpu_energyRecipNew, lambdaCoef, imageSize); + + cudaDeviceSynchronize(); + checkLastErrorCUDA(__FILE__, __LINE__); + + cudaMemcpy(sumRnew, vars->gpu_sumRnew[box], imageSize * sizeof(double), + cudaMemcpyDeviceToHost); + cudaMemcpy(sumInew, vars->gpu_sumInew[box], imageSize * sizeof(double), + cudaMemcpyDeviceToHost); + + // ReduceSum + void *d_temp_storage = NULL; + size_t temp_storage_bytes = 0; + DeviceReduce::Sum(d_temp_storage, temp_storage_bytes, gpu_energyRecipNew, + gpu_final_energyRecipNew, imageSize); + CUMALLOC(&d_temp_storage, temp_storage_bytes); + DeviceReduce::Sum(d_temp_storage, temp_storage_bytes, gpu_energyRecipNew, + gpu_final_energyRecipNew, imageSize); + cudaMemcpy(&energyRecipNew, gpu_final_energyRecipNew, sizeof(double), + cudaMemcpyDeviceToHost); + + CUFREE(gpu_particleCharge); + CUFREE(gpu_energyRecipNew); + CUFREE(gpu_final_energyRecipNew); + CUFREE(d_temp_storage); } -void CallSwapReciprocalGPU(VariablesCUDA *vars, - XYZArray const &coords, +void CallSwapReciprocalGPU(VariablesCUDA *vars, XYZArray const &coords, const std::vector &particleCharge, - uint imageSize, - double *sumRnew, - double *sumInew, - const bool insert, - double &energyRecipNew, - uint box) -{ + uint imageSize, double *sumRnew, double *sumInew, + const bool insert, double &energyRecipNew, + uint box) { // Calculate atom number int atomNumber = coords.Count(); // given coordinates @@ -460,14 +384,13 @@ void CallSwapReciprocalGPU(VariablesCUDA *vars, int blocksPerGrid, threadsPerBlock; double *gpu_energyRecipNew, *gpu_final_energyRecipNew; - CUMALLOC((void**) &gpu_particleCharge, + CUMALLOC((void **)&gpu_particleCharge, particleCharge.size() * sizeof(double)); - CUMALLOC((void**) &gpu_energyRecipNew, imageSize * sizeof(double)); - CUMALLOC((void**) &gpu_final_energyRecipNew, sizeof(double)); + CUMALLOC((void **)&gpu_energyRecipNew, imageSize * sizeof(double)); + CUMALLOC((void **)&gpu_final_energyRecipNew, sizeof(double)); cudaMemcpy(gpu_particleCharge, &particleCharge[0], - particleCharge.size() * sizeof(double), - cudaMemcpyHostToDevice); + particleCharge.size() * sizeof(double), cudaMemcpyHostToDevice); cudaMemcpy(vars->gpu_x, coords.x, atomNumber * sizeof(double), cudaMemcpyHostToDevice); @@ -478,29 +401,21 @@ void CallSwapReciprocalGPU(VariablesCUDA *vars, threadsPerBlock = 256; blocksPerGrid = (int)(imageSize / threadsPerBlock) + 1; - SwapReciprocalGPU <<< blocksPerGrid, - threadsPerBlock>>>(vars->gpu_x, vars->gpu_y, vars->gpu_z, - vars->gpu_kxRef[box], vars->gpu_kyRef[box], - vars->gpu_kzRef[box], - atomNumber, - gpu_particleCharge, - vars->gpu_sumRnew[box], - vars->gpu_sumInew[box], - vars->gpu_sumRref[box], - vars->gpu_sumIref[box], - vars->gpu_prefactRef[box], - insert, - gpu_energyRecipNew, - imageSize); + SwapReciprocalGPU<<>>( + vars->gpu_x, vars->gpu_y, vars->gpu_z, vars->gpu_kxRef[box], + vars->gpu_kyRef[box], vars->gpu_kzRef[box], atomNumber, + gpu_particleCharge, vars->gpu_sumRnew[box], vars->gpu_sumInew[box], + vars->gpu_sumRref[box], vars->gpu_sumIref[box], vars->gpu_prefactRef[box], + insert, gpu_energyRecipNew, imageSize); cudaDeviceSynchronize(); checkLastErrorCUDA(__FILE__, __LINE__); -//#ifndef NDEBUG - // In the future maybe we could remove this for Nondebug? + // #ifndef NDEBUG + // In the future maybe we could remove this for Nondebug? cudaMemcpy(sumRnew, vars->gpu_sumRnew[box], imageSize * sizeof(double), cudaMemcpyDeviceToHost); cudaMemcpy(sumInew, vars->gpu_sumInew[box], imageSize * sizeof(double), cudaMemcpyDeviceToHost); -//#endif + // #endif // ReduceSum void *d_temp_storage = NULL; @@ -510,8 +425,8 @@ void CallSwapReciprocalGPU(VariablesCUDA *vars, CUMALLOC(&d_temp_storage, temp_storage_bytes); DeviceReduce::Sum(d_temp_storage, temp_storage_bytes, gpu_energyRecipNew, gpu_final_energyRecipNew, imageSize); - cudaMemcpy(&energyRecipNew, gpu_final_energyRecipNew, - sizeof(double), cudaMemcpyDeviceToHost); + cudaMemcpy(&energyRecipNew, gpu_final_energyRecipNew, sizeof(double), + cudaMemcpyDeviceToHost); CUFREE(gpu_particleCharge); CUFREE(gpu_energyRecipNew); @@ -519,12 +434,8 @@ void CallSwapReciprocalGPU(VariablesCUDA *vars, CUFREE(d_temp_storage); } -void CallMolExchangeReciprocalGPU(VariablesCUDA *vars, - uint imageSize, - double *sumRnew, - double *sumInew, - uint box) -{ +void CallMolExchangeReciprocalGPU(VariablesCUDA *vars, uint imageSize, + double *sumRnew, double *sumInew, uint box) { cudaMemcpy(vars->gpu_sumRnew[box], sumRnew, imageSize * sizeof(double), cudaMemcpyHostToDevice); cudaMemcpy(vars->gpu_sumInew[box], sumInew, imageSize * sizeof(double), @@ -532,24 +443,13 @@ void CallMolExchangeReciprocalGPU(VariablesCUDA *vars, } void CallBoxForceReciprocalGPU( - VariablesCUDA *vars, - XYZArray &atomForceRec, - XYZArray &molForceRec, - const std::vector &particleCharge, - const std::vector &particleMol, - const std::vector &particleHasNoCharge, - const bool *particleUsed, - const std::vector &startMol, - const std::vector &lengthMol, - double alpha, - double alphaSq, - double qqFact, - double constValue, - uint imageSize, - XYZArray const &molCoords, - BoxDimensions const &boxAxes, - int box) -{ + VariablesCUDA *vars, XYZArray &atomForceRec, XYZArray &molForceRec, + const std::vector &particleCharge, + const std::vector &particleMol, + const std::vector &particleHasNoCharge, const bool *particleUsed, + const std::vector &startMol, const std::vector &lengthMol, + double constValue, uint imageSize, XYZArray const &molCoords, + BoxDimensions const &boxAxes, int box) { int atomCount = atomForceRec.Count(); int molCount = molForceRec.Count(); double *gpu_particleCharge; @@ -558,10 +458,10 @@ void CallBoxForceReciprocalGPU( bool *arr_particleHasNoCharge = new bool[particleHasNoCharge.size()]; int *gpu_startMol, *gpu_lengthMol; - // particleHasNoCharge is stored in vector, so in order to copy it to GPU - // it needs to be stored in bool[]. because: - // std::vector : Does not necessarily store its elements as a contiguous array - for(int i = 0; i < particleHasNoCharge.size(); i++) { + // particleHasNoCharge is stored in vector, so in order to copy it to + // GPU it needs to be stored in bool[]. because: std::vector : Does not + // necessarily store its elements as a contiguous array + for (int i = 0; i < particleHasNoCharge.size(); i++) { arr_particleHasNoCharge[i] = particleHasNoCharge[i]; } @@ -571,81 +471,75 @@ void CallBoxForceReciprocalGPU( int blocksPerGridY = (int)(imageSize / IMAGES_PER_BLOCK) + 1; dim3 blocksPerGrid(blocksPerGridX, blocksPerGridY, 1); - CUMALLOC((void **) &gpu_particleCharge, particleCharge.size() * sizeof(double)); - CUMALLOC((void **) &gpu_particleHasNoCharge, particleHasNoCharge.size() * sizeof(bool)); - CUMALLOC((void **) &gpu_particleUsed, atomCount * sizeof(bool)); - CUMALLOC((void **) &gpu_startMol, startMol.size() * sizeof(int)); - CUMALLOC((void **) &gpu_lengthMol, lengthMol.size() * sizeof(int)); - CUMALLOC((void **) &gpu_particleMol, particleMol.size() * sizeof(int)); - - cudaMemcpy(vars->gpu_aForceRecx, atomForceRec.x, sizeof(double) * atomCount, cudaMemcpyHostToDevice); - cudaMemcpy(vars->gpu_aForceRecy, atomForceRec.y, sizeof(double) * atomCount, cudaMemcpyHostToDevice); - cudaMemcpy(vars->gpu_aForceRecz, atomForceRec.z, sizeof(double) * atomCount, cudaMemcpyHostToDevice); - cudaMemcpy(vars->gpu_mForceRecx, molForceRec.x, sizeof(double) * molCount, cudaMemcpyHostToDevice); - cudaMemcpy(vars->gpu_mForceRecy, molForceRec.y, sizeof(double) * molCount, cudaMemcpyHostToDevice); - cudaMemcpy(vars->gpu_mForceRecz, molForceRec.z, sizeof(double) * molCount, cudaMemcpyHostToDevice); - cudaMemcpy(gpu_particleCharge, &particleCharge[0], sizeof(double) * particleCharge.size(), cudaMemcpyHostToDevice); - cudaMemcpy(gpu_particleMol, &particleMol[0], sizeof(int) * particleMol.size(), cudaMemcpyHostToDevice); - cudaMemcpy(gpu_particleHasNoCharge, arr_particleHasNoCharge, sizeof(bool) * particleHasNoCharge.size(), cudaMemcpyHostToDevice); - cudaMemcpy(gpu_particleUsed, particleUsed, sizeof(bool) * atomCount, cudaMemcpyHostToDevice); - cudaMemcpy(vars->gpu_x, molCoords.x, sizeof(double) * atomCount, cudaMemcpyHostToDevice); - cudaMemcpy(vars->gpu_y, molCoords.y, sizeof(double) * atomCount, cudaMemcpyHostToDevice); - cudaMemcpy(vars->gpu_z, molCoords.z, sizeof(double) * atomCount, cudaMemcpyHostToDevice); - cudaMemcpy(gpu_startMol, &startMol[0], sizeof(int) * startMol.size(), cudaMemcpyHostToDevice); - cudaMemcpy(gpu_lengthMol, &lengthMol[0], sizeof(int) * lengthMol.size(), cudaMemcpyHostToDevice); + CUMALLOC((void **)&gpu_particleCharge, + particleCharge.size() * sizeof(double)); + CUMALLOC((void **)&gpu_particleHasNoCharge, + particleHasNoCharge.size() * sizeof(bool)); + CUMALLOC((void **)&gpu_particleUsed, atomCount * sizeof(bool)); + CUMALLOC((void **)&gpu_startMol, startMol.size() * sizeof(int)); + CUMALLOC((void **)&gpu_lengthMol, lengthMol.size() * sizeof(int)); + CUMALLOC((void **)&gpu_particleMol, particleMol.size() * sizeof(int)); + + cudaMemcpy(vars->gpu_aForceRecx, atomForceRec.x, sizeof(double) * atomCount, + cudaMemcpyHostToDevice); + cudaMemcpy(vars->gpu_aForceRecy, atomForceRec.y, sizeof(double) * atomCount, + cudaMemcpyHostToDevice); + cudaMemcpy(vars->gpu_aForceRecz, atomForceRec.z, sizeof(double) * atomCount, + cudaMemcpyHostToDevice); + cudaMemcpy(vars->gpu_mForceRecx, molForceRec.x, sizeof(double) * molCount, + cudaMemcpyHostToDevice); + cudaMemcpy(vars->gpu_mForceRecy, molForceRec.y, sizeof(double) * molCount, + cudaMemcpyHostToDevice); + cudaMemcpy(vars->gpu_mForceRecz, molForceRec.z, sizeof(double) * molCount, + cudaMemcpyHostToDevice); + cudaMemcpy(gpu_particleCharge, &particleCharge[0], + sizeof(double) * particleCharge.size(), cudaMemcpyHostToDevice); + cudaMemcpy(gpu_particleMol, &particleMol[0], sizeof(int) * particleMol.size(), + cudaMemcpyHostToDevice); + cudaMemcpy(gpu_particleHasNoCharge, arr_particleHasNoCharge, + sizeof(bool) * particleHasNoCharge.size(), cudaMemcpyHostToDevice); + cudaMemcpy(gpu_particleUsed, particleUsed, sizeof(bool) * atomCount, + cudaMemcpyHostToDevice); + cudaMemcpy(vars->gpu_x, molCoords.x, sizeof(double) * atomCount, + cudaMemcpyHostToDevice); + cudaMemcpy(vars->gpu_y, molCoords.y, sizeof(double) * atomCount, + cudaMemcpyHostToDevice); + cudaMemcpy(vars->gpu_z, molCoords.z, sizeof(double) * atomCount, + cudaMemcpyHostToDevice); + cudaMemcpy(gpu_startMol, &startMol[0], sizeof(int) * startMol.size(), + cudaMemcpyHostToDevice); + cudaMemcpy(gpu_lengthMol, &lengthMol[0], sizeof(int) * lengthMol.size(), + cudaMemcpyHostToDevice); checkLastErrorCUDA(__FILE__, __LINE__); - BoxForceReciprocalGPU <<< blocksPerGrid, threadsPerBlock>>>( - vars->gpu_aForceRecx, - vars->gpu_aForceRecy, - vars->gpu_aForceRecz, - vars->gpu_mForceRecx, - vars->gpu_mForceRecy, - vars->gpu_mForceRecz, - gpu_particleCharge, - gpu_particleMol, - gpu_particleHasNoCharge, - gpu_particleUsed, - gpu_startMol, - gpu_lengthMol, - alpha, - alphaSq, - qqFact, - constValue, - imageSize, - vars->gpu_kxRef[box], - vars->gpu_kyRef[box], - vars->gpu_kzRef[box], - vars->gpu_x, - vars->gpu_y, - vars->gpu_z, - vars->gpu_prefactRef[box], - vars->gpu_sumRnew[box], - vars->gpu_sumInew[box], - vars->gpu_isFraction, - vars->gpu_molIndex, - vars->gpu_lambdaCoulomb, - vars->gpu_cell_x[box], - vars->gpu_cell_y[box], - vars->gpu_cell_z[box], - vars->gpu_Invcell_x[box], - vars->gpu_Invcell_y[box], - vars->gpu_Invcell_z[box], - vars->gpu_nonOrth, - boxAxes.GetAxis(box).x, - boxAxes.GetAxis(box).y, - boxAxes.GetAxis(box).z, - box, - atomCount); + BoxForceReciprocalGPU<<>>( + vars->gpu_aForceRecx, vars->gpu_aForceRecy, vars->gpu_aForceRecz, + vars->gpu_mForceRecx, vars->gpu_mForceRecy, vars->gpu_mForceRecz, + gpu_particleCharge, gpu_particleMol, gpu_particleHasNoCharge, + gpu_particleUsed, gpu_startMol, gpu_lengthMol, vars->gpu_alpha, + vars->gpu_alphaSq, constValue, imageSize, vars->gpu_kxRef[box], + vars->gpu_kyRef[box], vars->gpu_kzRef[box], vars->gpu_x, vars->gpu_y, + vars->gpu_z, vars->gpu_prefactRef[box], vars->gpu_sumRnew[box], + vars->gpu_sumInew[box], vars->gpu_isFraction, vars->gpu_molIndex, + vars->gpu_lambdaCoulomb, vars->gpu_cell_x[box], vars->gpu_cell_y[box], + vars->gpu_cell_z[box], vars->gpu_Invcell_x[box], vars->gpu_Invcell_y[box], + vars->gpu_Invcell_z[box], vars->gpu_nonOrth, boxAxes.GetAxis(box).x, + boxAxes.GetAxis(box).y, boxAxes.GetAxis(box).z, box, atomCount); cudaDeviceSynchronize(); checkLastErrorCUDA(__FILE__, __LINE__); - cudaMemcpy(atomForceRec.x, vars->gpu_aForceRecx, sizeof(double) * atomCount, cudaMemcpyDeviceToHost); - cudaMemcpy(atomForceRec.y, vars->gpu_aForceRecy, sizeof(double) * atomCount, cudaMemcpyDeviceToHost); - cudaMemcpy(atomForceRec.z, vars->gpu_aForceRecz, sizeof(double) * atomCount, cudaMemcpyDeviceToHost); - cudaMemcpy(molForceRec.x, vars->gpu_mForceRecx, sizeof(double) * molCount, cudaMemcpyDeviceToHost); - cudaMemcpy(molForceRec.y, vars->gpu_mForceRecy, sizeof(double) * molCount, cudaMemcpyDeviceToHost); - cudaMemcpy(molForceRec.z, vars->gpu_mForceRecz, sizeof(double) * molCount, cudaMemcpyDeviceToHost); + cudaMemcpy(atomForceRec.x, vars->gpu_aForceRecx, sizeof(double) * atomCount, + cudaMemcpyDeviceToHost); + cudaMemcpy(atomForceRec.y, vars->gpu_aForceRecy, sizeof(double) * atomCount, + cudaMemcpyDeviceToHost); + cudaMemcpy(atomForceRec.z, vars->gpu_aForceRecz, sizeof(double) * atomCount, + cudaMemcpyDeviceToHost); + cudaMemcpy(molForceRec.x, vars->gpu_mForceRecx, sizeof(double) * molCount, + cudaMemcpyDeviceToHost); + cudaMemcpy(molForceRec.y, vars->gpu_mForceRecy, sizeof(double) * molCount, + cudaMemcpyDeviceToHost); + cudaMemcpy(molForceRec.z, vars->gpu_mForceRecz, sizeof(double) * molCount, + cudaMemcpyDeviceToHost); cudaDeviceSynchronize(); delete[] arr_particleHasNoCharge; @@ -658,80 +552,57 @@ void CallBoxForceReciprocalGPU( } __global__ void BoxForceReciprocalGPU( - double *gpu_aForceRecx, - double *gpu_aForceRecy, - double *gpu_aForceRecz, - double *gpu_mForceRecx, - double *gpu_mForceRecy, - double *gpu_mForceRecz, - double *gpu_particleCharge, - int *gpu_particleMol, - bool *gpu_particleHasNoCharge, - bool *gpu_particleUsed, - int *gpu_startMol, - int *gpu_lengthMol, - double alpha, - double alphaSq, - double qqFact, - double constValue, - int imageSize, - double *gpu_kx, - double *gpu_ky, - double *gpu_kz, - double *gpu_x, - double *gpu_y, - double *gpu_z, - double *gpu_prefact, - double *gpu_sumRnew, - double *gpu_sumInew, - bool *gpu_isFraction, - int *gpu_molIndex, - double *gpu_lambdaCoulomb, - double *gpu_cell_x, - double *gpu_cell_y, - double *gpu_cell_z, - double *gpu_Invcell_x, - double *gpu_Invcell_y, - double *gpu_Invcell_z, - int *gpu_nonOrth, - double axx, - double axy, - double axz, - int box, - int atomCount) -{ + double *gpu_aForceRecx, double *gpu_aForceRecy, double *gpu_aForceRecz, + double *gpu_mForceRecx, double *gpu_mForceRecy, double *gpu_mForceRecz, + double *gpu_particleCharge, int *gpu_particleMol, + bool *gpu_particleHasNoCharge, bool *gpu_particleUsed, int *gpu_startMol, + int *gpu_lengthMol, double *gpu_alpha, double *gpu_alphaSq, + double constValue, int imageSize, double *gpu_kx, double *gpu_ky, + double *gpu_kz, double *gpu_x, double *gpu_y, double *gpu_z, + double *gpu_prefact, double *gpu_sumRnew, double *gpu_sumInew, + bool *gpu_isFraction, int *gpu_molIndex, double *gpu_lambdaCoulomb, + double *gpu_cell_x, double *gpu_cell_y, double *gpu_cell_z, + double *gpu_Invcell_x, double *gpu_Invcell_y, double *gpu_Invcell_z, + int *gpu_nonOrth, double axx, double axy, double axz, int box, + int atomCount) { __shared__ double shared_kvector[IMAGES_PER_BLOCK * 3]; - int particleID = blockDim.x * blockIdx.x + threadIdx.x; + int particleID = blockDim.x * blockIdx.x + threadIdx.x; int offset_vector_index = blockIdx.y * IMAGES_PER_BLOCK; int numberOfVectors = min(IMAGES_PER_BLOCK, imageSize - offset_vector_index); - if(threadIdx.x < numberOfVectors) { + if (threadIdx.x < numberOfVectors) { shared_kvector[threadIdx.x * 3] = gpu_kx[offset_vector_index + threadIdx.x]; - shared_kvector[threadIdx.x * 3 + 1] = gpu_ky[offset_vector_index + threadIdx.x]; - shared_kvector[threadIdx.x * 3 + 2] = gpu_kz[offset_vector_index + threadIdx.x]; + shared_kvector[threadIdx.x * 3 + 1] = + gpu_ky[offset_vector_index + threadIdx.x]; + shared_kvector[threadIdx.x * 3 + 2] = + gpu_kz[offset_vector_index + threadIdx.x]; } - if (particleID >= atomCount || !gpu_particleUsed[particleID]) return; + if (particleID >= atomCount || !gpu_particleUsed[particleID]) + return; double forceX = 0.0, forceY = 0.0, forceZ = 0.0; int moleculeID = gpu_particleMol[particleID]; - if(gpu_particleHasNoCharge[particleID]) + if (gpu_particleHasNoCharge[particleID]) return; double x = gpu_x[particleID]; double y = gpu_y[particleID]; double z = gpu_z[particleID]; - double lambdaCoef = DeviceGetLambdaCoulomb(moleculeID, box, gpu_isFraction, gpu_molIndex, gpu_lambdaCoulomb); + double lambdaCoef = DeviceGetLambdaCoulomb(moleculeID, box, gpu_isFraction, + gpu_molIndex, gpu_lambdaCoulomb); __syncthreads(); // loop over images - for(int vectorIndex = 0; vectorIndex < numberOfVectors; vectorIndex ++) { - double dot = x * shared_kvector[vectorIndex * 3] + y * - shared_kvector[vectorIndex * 3 + 1] + z * shared_kvector[vectorIndex * 3 + 2]; + for (int vectorIndex = 0; vectorIndex < numberOfVectors; vectorIndex++) { + double dot = x * shared_kvector[vectorIndex * 3] + + y * shared_kvector[vectorIndex * 3 + 1] + + z * shared_kvector[vectorIndex * 3 + 2]; double dotsin, dotcos; sincos(dot, &dotsin, &dotcos); double factor = 2.0 * gpu_particleCharge[particleID] * - gpu_prefact[offset_vector_index + vectorIndex] * lambdaCoef * + gpu_prefact[offset_vector_index + vectorIndex] * + lambdaCoef * (dotsin * gpu_sumRnew[offset_vector_index + vectorIndex] - dotcos * gpu_sumInew[offset_vector_index + vectorIndex]); @@ -741,23 +612,26 @@ __global__ void BoxForceReciprocalGPU( } // loop over other particles within the same molecule - if(blockIdx.y == 0) { + if (blockIdx.y == 0) { double intraForce = 0.0, distSq = 0.0, dist = 0.0; double3 distVect; - int lastParticleWithinSameMolecule = gpu_startMol[particleID] + gpu_lengthMol[particleID]; - for(int otherParticle = gpu_startMol[particleID]; - otherParticle < lastParticleWithinSameMolecule; - otherParticle++) { - if(particleID != otherParticle) { - DeviceInRcut(distSq, distVect, gpu_x, gpu_y, gpu_z, particleID, otherParticle, - axx, axy, axz, *gpu_nonOrth, gpu_cell_x, gpu_cell_y, - gpu_cell_z, gpu_Invcell_x, gpu_Invcell_y, gpu_Invcell_z); + int lastParticleWithinSameMolecule = + gpu_startMol[particleID] + gpu_lengthMol[particleID]; + for (int otherParticle = gpu_startMol[particleID]; + otherParticle < lastParticleWithinSameMolecule; otherParticle++) { + if (particleID != otherParticle) { + DeviceInRcut(distSq, distVect, gpu_x, gpu_y, gpu_z, particleID, + otherParticle, axx, axy, axz, *gpu_nonOrth, gpu_cell_x, + gpu_cell_y, gpu_cell_z, gpu_Invcell_x, gpu_Invcell_y, + gpu_Invcell_z); dist = sqrt(distSq); - double expConstValue = exp(-1.0 * alphaSq * distSq); - double qiqj = gpu_particleCharge[particleID] * gpu_particleCharge[otherParticle] * qqFact; + double expConstValue = exp(-1.0 * gpu_alphaSq[box] * distSq); + double qiqj = gpu_particleCharge[particleID] * + gpu_particleCharge[otherParticle] * qqFactGPU; intraForce = qiqj * lambdaCoef * lambdaCoef / distSq; - intraForce *= ((erf(alpha * dist) / dist) - constValue * expConstValue); + intraForce *= + ((erf(gpu_alpha[box] * dist) / dist) - constValue * expConstValue); forceX -= intraForce * distVect.x; forceY -= intraForce * distVect.y; forceZ -= intraForce * distVect.z; @@ -774,36 +648,32 @@ __global__ void BoxForceReciprocalGPU( } __global__ void SwapReciprocalGPU(double *gpu_x, double *gpu_y, double *gpu_z, - double *gpu_kx, double *gpu_ky, double *gpu_kz, - int atomNumber, + double *gpu_kx, double *gpu_ky, + double *gpu_kz, int atomNumber, double *gpu_particleCharge, - double *gpu_sumRnew, - double *gpu_sumInew, - double *gpu_sumRref, - double *gpu_sumIref, - double *gpu_prefactRef, - const bool insert, - double *gpu_energyRecipNew, - int imageSize) -{ + double *gpu_sumRnew, double *gpu_sumInew, + double *gpu_sumRref, double *gpu_sumIref, + double *gpu_prefactRef, const bool insert, + double *gpu_energyRecipNew, int imageSize) { int threadID = blockIdx.x * blockDim.x + threadIdx.x; - if(threadID >= imageSize) + if (threadID >= imageSize) return; double sumReal = 0.0, sumImaginary = 0.0; - for(int p = 0; p < atomNumber; p++) { - double dotProduct = DotProductGPU(gpu_kx[threadID], gpu_ky[threadID], - gpu_kz[threadID], gpu_x[p], gpu_y[p], gpu_z[p]); + for (int p = 0; p < atomNumber; p++) { + double dotProduct = + DotProductGPU(gpu_kx[threadID], gpu_ky[threadID], gpu_kz[threadID], + gpu_x[p], gpu_y[p], gpu_z[p]); double dotsin, dotcos; sincos(dotProduct, &dotsin, &dotcos); sumReal += (gpu_particleCharge[p] * dotcos); sumImaginary += (gpu_particleCharge[p] * dotsin); } - //If we insert the molecule to the box, we add the sum value. - //Otherwise, we subtract the sum value - if(insert) { + // If we insert the molecule to the box, we add the sum value. + // Otherwise, we subtract the sum value + if (insert) { gpu_sumRnew[threadID] = gpu_sumRref[threadID] + sumReal; gpu_sumInew[threadID] = gpu_sumIref[threadID] + sumImaginary; } else { @@ -811,40 +681,34 @@ __global__ void SwapReciprocalGPU(double *gpu_x, double *gpu_y, double *gpu_z, gpu_sumInew[threadID] = gpu_sumIref[threadID] - sumImaginary; } - gpu_energyRecipNew[threadID] = ((gpu_sumRnew[threadID] * - gpu_sumRnew[threadID] + - gpu_sumInew[threadID] * - gpu_sumInew[threadID]) * - gpu_prefactRef[threadID]); + gpu_energyRecipNew[threadID] = + ((gpu_sumRnew[threadID] * gpu_sumRnew[threadID] + + gpu_sumInew[threadID] * gpu_sumInew[threadID]) * + gpu_prefactRef[threadID]); } __global__ void MolReciprocalGPU(double *gpu_cx, double *gpu_cy, double *gpu_cz, double *gpu_nx, double *gpu_ny, double *gpu_nz, double *gpu_kx, double *gpu_ky, double *gpu_kz, - int atomNumber, - double *gpu_particleCharge, - double *gpu_sumRnew, - double *gpu_sumInew, - double *gpu_sumRref, - double *gpu_sumIref, + int atomNumber, double *gpu_particleCharge, + double *gpu_sumRnew, double *gpu_sumInew, + double *gpu_sumRref, double *gpu_sumIref, double *gpu_prefactRef, - double *gpu_energyRecipNew, - int imageSize) -{ + double *gpu_energyRecipNew, int imageSize) { int threadID = blockIdx.x * blockDim.x + threadIdx.x; - if(threadID >= imageSize) + if (threadID >= imageSize) return; double sumRealOld = 0.0, sumImaginaryOld = 0.0; double sumRealNew = 0.0, sumImaginaryNew = 0.0; - for(int p = 0; p < atomNumber; p++) { - double dotProductOld = DotProductGPU(gpu_kx[threadID], gpu_ky[threadID], - gpu_kz[threadID], - gpu_cx[p], gpu_cy[p], gpu_cz[p]); - double dotProductNew = DotProductGPU(gpu_kx[threadID], gpu_ky[threadID], - gpu_kz[threadID], - gpu_nx[p], gpu_ny[p], gpu_nz[p]); + for (int p = 0; p < atomNumber; p++) { + double dotProductOld = + DotProductGPU(gpu_kx[threadID], gpu_ky[threadID], gpu_kz[threadID], + gpu_cx[p], gpu_cy[p], gpu_cz[p]); + double dotProductNew = + DotProductGPU(gpu_kx[threadID], gpu_ky[threadID], gpu_kz[threadID], + gpu_nx[p], gpu_ny[p], gpu_nz[p]); double oldsin, oldcos; sincos(dotProductOld, &oldsin, &oldcos); sumRealOld += (gpu_particleCharge[p] * oldcos); @@ -856,53 +720,44 @@ __global__ void MolReciprocalGPU(double *gpu_cx, double *gpu_cy, double *gpu_cz, } gpu_sumRnew[threadID] = gpu_sumRref[threadID] - sumRealOld + sumRealNew; - gpu_sumInew[threadID] = gpu_sumIref[threadID] - sumImaginaryOld + - sumImaginaryNew; - - gpu_energyRecipNew[threadID] = ((gpu_sumRnew[threadID] * - gpu_sumRnew[threadID] + - gpu_sumInew[threadID] * - gpu_sumInew[threadID]) * - gpu_prefactRef[threadID]); + gpu_sumInew[threadID] = + gpu_sumIref[threadID] - sumImaginaryOld + sumImaginaryNew; + + gpu_energyRecipNew[threadID] = + ((gpu_sumRnew[threadID] * gpu_sumRnew[threadID] + + gpu_sumInew[threadID] * gpu_sumInew[threadID]) * + gpu_prefactRef[threadID]); } __global__ void ChangeLambdaMolReciprocalGPU( - double *gpu_x, double *gpu_y, double *gpu_z, - double *gpu_kx, double *gpu_ky, double *gpu_kz, - int atomNumber, - double *gpu_particleCharge, - double *gpu_sumRnew, - double *gpu_sumInew, - double *gpu_sumRref, - double *gpu_sumIref, - double *gpu_prefactRef, - double *gpu_energyRecipNew, - double lambdaCoef, - int imageSize) -{ -int threadID = blockIdx.x * blockDim.x + threadIdx.x; -if(threadID >= imageSize) -return; - -double sumRealNew = 0.0, sumImaginaryNew = 0.0; - -for(int p = 0; p < atomNumber; p++) { -double dotProductNew = DotProductGPU(gpu_kx[threadID], gpu_ky[threadID], - gpu_kz[threadID], gpu_x[p], gpu_y[p], gpu_z[p]); -double newsin, newcos; -sincos(dotProductNew, &newsin, &newcos); -sumRealNew += (gpu_particleCharge[p] * newcos); -sumImaginaryNew += (gpu_particleCharge[p] * newsin); -} + double *gpu_x, double *gpu_y, double *gpu_z, double *gpu_kx, double *gpu_ky, + double *gpu_kz, int atomNumber, double *gpu_particleCharge, + double *gpu_sumRnew, double *gpu_sumInew, double *gpu_sumRref, + double *gpu_sumIref, double *gpu_prefactRef, double *gpu_energyRecipNew, + double lambdaCoef, int imageSize) { + int threadID = blockIdx.x * blockDim.x + threadIdx.x; + if (threadID >= imageSize) + return; + + double sumRealNew = 0.0, sumImaginaryNew = 0.0; + + for (int p = 0; p < atomNumber; p++) { + double dotProductNew = + DotProductGPU(gpu_kx[threadID], gpu_ky[threadID], gpu_kz[threadID], + gpu_x[p], gpu_y[p], gpu_z[p]); + double newsin, newcos; + sincos(dotProductNew, &newsin, &newcos); + sumRealNew += (gpu_particleCharge[p] * newcos); + sumImaginaryNew += (gpu_particleCharge[p] * newsin); + } -gpu_sumRnew[threadID] = gpu_sumRref[threadID] + lambdaCoef * sumRealNew; -gpu_sumInew[threadID] = gpu_sumIref[threadID] + lambdaCoef * sumImaginaryNew; + gpu_sumRnew[threadID] = gpu_sumRref[threadID] + lambdaCoef * sumRealNew; + gpu_sumInew[threadID] = gpu_sumIref[threadID] + lambdaCoef * sumImaginaryNew; -gpu_energyRecipNew[threadID] = ((gpu_sumRnew[threadID] * - gpu_sumRnew[threadID] + - gpu_sumInew[threadID] * - gpu_sumInew[threadID]) * - gpu_prefactRef[threadID]); + gpu_energyRecipNew[threadID] = + ((gpu_sumRnew[threadID] * gpu_sumRnew[threadID] + + gpu_sumInew[threadID] * gpu_sumInew[threadID]) * + gpu_prefactRef[threadID]); } #endif diff --git a/src/GPU/CalculateEwaldCUDAKernel.cuh b/src/GPU/CalculateEwaldCUDAKernel.cuh index 0d3db4d48..558d2ac45 100644 --- a/src/GPU/CalculateEwaldCUDAKernel.cuh +++ b/src/GPU/CalculateEwaldCUDAKernel.cuh @@ -1,195 +1,112 @@ -/******************************************************************************* -GPU OPTIMIZED MONTE CARLO (GOMC) 2.70 -Copyright (C) 2018 GOMC Group -A copy of the GNU General Public License can be found in the COPYRIGHT.txt -along with this program, also can be found at . -********************************************************************************/ -#ifndef CALCULATE_EWALD_CUDA_KERNEL -#define CALCULATE_EWALD_CUDA_KERNEL +/****************************************************************************** +GPU OPTIMIZED MONTE CARLO (GOMC) Copyright (C) GOMC Group +A copy of the MIT License can be found in License.txt with this program or at +. +******************************************************************************/ +#ifndef CALCULATE_EWALD_CUDA_KERNEL_H +#define CALCULATE_EWALD_CUDA_KERNEL_H #ifdef GOMC_CUDA +#include "VariablesCUDA.cuh" +#include "XYZArray.h" #include #include -#include "VariablesCUDA.cuh" #include -#include "XYZArray.h" -void CallBoxForceReciprocalGPU(VariablesCUDA *vars, - XYZArray &atomForceRec, - XYZArray &molForceRec, - const std::vector &particleCharge, - const std::vector &particleMol, - const std::vector &particleHasNoCharge, - const bool *particleUsed, - const std::vector &startMol, - const std::vector &lengthMol, - double alpha, - double alphaSq, - double qqFact, - double constValue, - uint imageSize, - XYZArray const &molCoords, - BoxDimensions const &boxAxes, - int box); +void CallBoxForceReciprocalGPU( + VariablesCUDA *vars, XYZArray &atomForceRec, XYZArray &molForceRec, + const std::vector &particleCharge, + const std::vector &particleMol, + const std::vector &particleHasNoCharge, const bool *particleUsed, + const std::vector &startMol, const std::vector &lengthMol, + double constValue, uint imageSize, XYZArray const &molCoords, + BoxDimensions const &boxAxes, int box); -void CallBoxReciprocalSetupGPU(VariablesCUDA *vars, - XYZArray const &coords, - double const *kx, - double const *ky, +void CallBoxReciprocalSetupGPU(VariablesCUDA *vars, XYZArray const &coords, + double const *kx, double const *ky, double const *kz, const std::vector &particleCharge, - uint imageSize, - double *sumRnew, - double *sumInew, - double *prefact, - double *hsqr, - double &energyRecip, - uint box); + uint imageSize, double *sumRnew, double *sumInew, + double *prefact, double *hsqr, + double &energyRecip, uint box); -void CallBoxReciprocalSumsGPU(VariablesCUDA *vars, - XYZArray const &coords, +void CallBoxReciprocalSumsGPU(VariablesCUDA *vars, XYZArray const &coords, const std::vector &particleCharge, - uint imageSize, - double *sumRnew, - double *sumInew, - double &energyRecip, - uint box); + uint imageSize, double *sumRnew, double *sumInew, + double &energyRecip, uint box); -void CallMolReciprocalGPU(VariablesCUDA *vars, - XYZArray const ¤tCoords, +void CallMolReciprocalGPU(VariablesCUDA *vars, XYZArray const ¤tCoords, XYZArray const &newCoords, const std::vector &particleCharge, - uint imageSize, - double *sumRnew, - double *sumInew, - double &energyRecipNew, - uint box); + uint imageSize, double *sumRnew, double *sumInew, + double &energyRecipNew, uint box); -//Calculate reciprocal term for lambdaNew and Old with same coordinates +// Calculate reciprocal term for lambdaNew and Old with same coordinates void CallChangeLambdaMolReciprocalGPU(VariablesCUDA *vars, XYZArray const &coords, const std::vector &particleCharge, - uint imageSize, - double *sumRnew, - double *sumInew, - double &energyRecipNew, - const double lambdaCoef, - uint box); + uint imageSize, double *sumRnew, + double *sumInew, double &energyRecipNew, + const double lambdaCoef, uint box); -void CallSwapReciprocalGPU(VariablesCUDA *vars, - XYZArray const &coords, +void CallSwapReciprocalGPU(VariablesCUDA *vars, XYZArray const &coords, const std::vector &particleCharge, - uint imageSize, - double *sumRnew, - double *sumInew, - const bool insert, - double &energyRecipNew, - uint box); + uint imageSize, double *sumRnew, double *sumInew, + const bool insert, double &energyRecipNew, uint box); -void CallMolExchangeReciprocalGPU(VariablesCUDA *vars, - uint imageSize, - double *sumRnew, - double *sumInew, - uint box); +void CallMolExchangeReciprocalGPU(VariablesCUDA *vars, uint imageSize, + double *sumRnew, double *sumInew, uint box); -__global__ void BoxForceReciprocalGPU(double *gpu_aForceRecx, - double *gpu_aForceRecy, - double *gpu_aForceRecz, - double *gpu_mForceRecx, - double *gpu_mForceRecy, - double *gpu_mForceRecz, - double *gpu_particleCharge, - int *gpu_particleMol, - bool *gpu_particleHasNoCharge, - bool *gpu_particleUsed, - int *gpu_startMol, - int *gpu_lengthMol, - double alpha, - double alphaSq, - double qqFact, - double constValue, - int imageSize, - double *gpu_kx, - double *gpu_ky, - double *gpu_kz, - double *gpu_x, - double *gpu_y, - double *gpu_z, - double *gpu_prefact, - double *gpu_sumRnew, - double *gpu_sumInew, - bool *gpu_isFraction, - int *gpu_molIndex, - double *gpu_lambdaCoulomb, - double *gpu_cell_x, - double *gpu_cell_y, - double *gpu_cell_z, - double *gpu_Invcell_x, - double *gpu_Invcell_y, - double *gpu_Invcell_z, - int *gpu_nonOrth, - double axx, - double axy, - double axz, - int box, - int atomCount); +__global__ void BoxForceReciprocalGPU( + double *gpu_aForceRecx, double *gpu_aForceRecy, double *gpu_aForceRecz, + double *gpu_mForceRecx, double *gpu_mForceRecy, double *gpu_mForceRecz, + double *gpu_particleCharge, int *gpu_particleMol, + bool *gpu_particleHasNoCharge, bool *gpu_particleUsed, int *gpu_startMol, + int *gpu_lengthMol, double *gpu_alpha, double *gpu_alphaSq, + double constValue, int imageSize, double *gpu_kx, double *gpu_ky, + double *gpu_kz, double *gpu_x, double *gpu_y, double *gpu_z, + double *gpu_prefact, double *gpu_sumRnew, double *gpu_sumInew, + bool *gpu_isFraction, int *gpu_molIndex, double *gpu_lambdaCoulomb, + double *gpu_cell_x, double *gpu_cell_y, double *gpu_cell_z, + double *gpu_Invcell_x, double *gpu_Invcell_y, double *gpu_Invcell_z, + int *gpu_nonOrth, double axx, double axy, double axz, int box, + int atomCount); -__global__ void BoxReciprocalSumsGPU(double * gpu_x, - double * gpu_y, - double * gpu_z, - double * gpu_kx, - double * gpu_ky, - double * gpu_kz, - int atomNumber, - double * gpu_particleCharge, - double * gpu_sumRnew, - double * gpu_sumInew, +__global__ void BoxReciprocalSumsGPU(double *gpu_x, double *gpu_y, + double *gpu_z, double *gpu_kx, + double *gpu_ky, double *gpu_kz, + int atomNumber, double *gpu_particleCharge, + double *gpu_sumRnew, double *gpu_sumInew, int imageSize); __global__ void MolReciprocalGPU(double *gpu_cx, double *gpu_cy, double *gpu_cz, double *gpu_nx, double *gpu_ny, double *gpu_nz, double *gpu_kx, double *gpu_ky, double *gpu_kz, - int atomNumber, - double *gpu_particleCharge, - double *gpu_sumRnew, - double *gpu_sumInew, - double *gpu_sumRref, - double *gpu_sumIref, + int atomNumber, double *gpu_particleCharge, + double *gpu_sumRnew, double *gpu_sumInew, + double *gpu_sumRref, double *gpu_sumIref, double *gpu_prefactRef, - double *gpu_energyRecipNew, - int imageSize); + double *gpu_energyRecipNew, int imageSize); -__global__ void ChangeLambdaMolReciprocalGPU(double *gpu_x, double *gpu_y, double *gpu_z, - double *gpu_kx, double *gpu_ky, double *gpu_kz, - int atomNumber, - double *gpu_particleCharge, - double *gpu_sumRnew, - double *gpu_sumInew, - double *gpu_sumRref, - double *gpu_sumIref, - double *gpu_prefactRef, - double *gpu_energyRecipNew, - double lambdaCoef, - int imageSize); +__global__ void ChangeLambdaMolReciprocalGPU( + double *gpu_x, double *gpu_y, double *gpu_z, double *gpu_kx, double *gpu_ky, + double *gpu_kz, int atomNumber, double *gpu_particleCharge, + double *gpu_sumRnew, double *gpu_sumInew, double *gpu_sumRref, + double *gpu_sumIref, double *gpu_prefactRef, double *gpu_energyRecipNew, + double lambdaCoef, int imageSize); __global__ void SwapReciprocalGPU(double *gpu_x, double *gpu_y, double *gpu_z, - double *gpu_kx, double *gpu_ky, double *gpu_kz, - int atomNumber, + double *gpu_kx, double *gpu_ky, + double *gpu_kz, int atomNumber, double *gpu_particleCharge, - double *gpu_sumRnew, - double *gpu_sumInew, - double *gpu_sumRref, - double *gpu_sumIref, - double *gpu_prefactRef, - const bool insert, - double *gpu_energyRecipNew, - int imageSize); + double *gpu_sumRnew, double *gpu_sumInew, + double *gpu_sumRref, double *gpu_sumIref, + double *gpu_prefactRef, const bool insert, + double *gpu_energyRecipNew, int imageSize); -__global__ void BoxReciprocalGPU(double *gpu_prefact, - double *gpu_sumRnew, - double *gpu_sumInew, - double *gpu_energyRecip, +__global__ void BoxReciprocalGPU(double *gpu_prefact, double *gpu_sumRnew, + double *gpu_sumInew, double *gpu_energyRecip, int imageSize); #endif /*GOMC_CUDA*/ -#endif /*CALCULATE_EWALD_CUDA_KERNEL*/ +#endif /*CALCULATE_EWALD_CUDA_KERNEL_H*/ diff --git a/src/GPU/CalculateForceCUDAKernel.cu b/src/GPU/CalculateForceCUDAKernel.cu index 6a9d2228a..de27c66c8 100644 --- a/src/GPU/CalculateForceCUDAKernel.cu +++ b/src/GPU/CalculateForceCUDAKernel.cu @@ -1,54 +1,36 @@ -/******************************************************************************* -GPU OPTIMIZED MONTE CARLO (GOMC) 2.70 -Copyright (C) 2018 GOMC Group -A copy of the GNU General Public License can be found in the COPYRIGHT.txt -along with this program, also can be found at . -********************************************************************************/ +/****************************************************************************** +GPU OPTIMIZED MONTE CARLO (GOMC) Copyright (C) GOMC Group +A copy of the MIT License can be found in License.txt with this program or at +. +******************************************************************************/ #ifdef GOMC_CUDA #include -#include "CalculateForceCUDAKernel.cuh" +#include + +#include "CUDAMemoryManager.cuh" #include "CalculateEnergyCUDAKernel.cuh" -#include "ConstantDefinitionsCUDAKernel.cuh" +#include "CalculateForceCUDAKernel.cuh" #include "CalculateMinImageCUDAKernel.cuh" -#include "CUDAMemoryManager.cuh" +#include "ConstantDefinitionsCUDAKernel.cuh" #include "cub/cub.cuh" -#include #define NUMBER_OF_NEIGHBOR_CELLS 27 #define PARTICLES_PER_BLOCK 64 using namespace cub; -void CallBoxInterForceGPU(VariablesCUDA *vars, - const std::vector &cellVector, - const std::vector &cellStartIndex, - const std::vector > &neighborList, - const std::vector &mapParticleToCell, - XYZArray const ¤tCoords, - XYZArray const ¤tCOM, - BoxDimensions const &boxAxes, - bool electrostatic, - const std::vector &particleCharge, - const std::vector &particleKind, - const std::vector &particleMol, - double &rT11, - double &rT12, - double &rT13, - double &rT22, - double &rT23, - double &rT33, - double &vT11, - double &vT12, - double &vT13, - double &vT22, - double &vT23, - double &vT33, - bool sc_coul, - double sc_sigma_6, - double sc_alpha, - uint sc_power, - uint const box) -{ +void CallBoxInterForceGPU( + VariablesCUDA *vars, const std::vector &cellVector, + const std::vector &cellStartIndex, + const std::vector> &neighborList, + const std::vector &mapParticleToCell, XYZArray const ¤tCoords, + XYZArray const ¤tCOM, BoxDimensions const &boxAxes, + bool electrostatic, const std::vector &particleCharge, + const std::vector &particleKind, const std::vector &particleMol, + double &rT11, double &rT12, double &rT13, double &rT22, double &rT23, + double &rT33, double &vT11, double &vT12, double &vT13, double &vT22, + double &vT23, double &vT33, bool sc_coul, double sc_sigma_6, + double sc_alpha, uint sc_power, uint const box) { int atomNumber = currentCoords.Count(); int molNumber = currentCOM.Count(); int numberOfCells = neighborList.size(); @@ -68,47 +50,42 @@ void CallBoxInterForceGPU(VariablesCUDA *vars, // Convert neighbor list to 1D array std::vector neighborlist1D(numberOfCellPairs); - for(int i = 0; i < numberOfCells; i++) { - for(int j = 0; j < NUMBER_OF_NEIGHBOR_CELLS; j++) { + for (int i = 0; i < numberOfCells; i++) { + for (int j = 0; j < NUMBER_OF_NEIGHBOR_CELLS; j++) { neighborlist1D[i * NUMBER_OF_NEIGHBOR_CELLS + j] = neighborList[i][j]; } } - CUMALLOC((void**) &gpu_neighborList, numberOfCellPairs * sizeof(int)); - CUMALLOC((void**) &gpu_cellStartIndex, - cellStartIndex.size() * sizeof(int)); - CUMALLOC((void**) &gpu_particleCharge, + CUMALLOC((void **)&gpu_neighborList, numberOfCellPairs * sizeof(int)); + CUMALLOC((void **)&gpu_cellStartIndex, cellStartIndex.size() * sizeof(int)); + CUMALLOC((void **)&gpu_particleCharge, particleCharge.size() * sizeof(double)); - CUMALLOC((void**) &gpu_particleKind, particleKind.size() * sizeof(int)); - CUMALLOC((void**) &gpu_particleMol, particleMol.size() * sizeof(int)); - CUMALLOC((void**) &gpu_final_value, sizeof(double)); - if(electrostatic) { - CUMALLOC((void**) &vars->gpu_rT11, energyVectorLen * sizeof(double)); - CUMALLOC((void**) &vars->gpu_rT12, energyVectorLen * sizeof(double)); - CUMALLOC((void**) &vars->gpu_rT13, energyVectorLen * sizeof(double)); - CUMALLOC((void**) &vars->gpu_rT22, energyVectorLen * sizeof(double)); - CUMALLOC((void**) &vars->gpu_rT23, energyVectorLen * sizeof(double)); - CUMALLOC((void**) &vars->gpu_rT33, energyVectorLen * sizeof(double)); + CUMALLOC((void **)&gpu_particleKind, particleKind.size() * sizeof(int)); + CUMALLOC((void **)&gpu_particleMol, particleMol.size() * sizeof(int)); + CUMALLOC((void **)&gpu_final_value, sizeof(double)); + if (electrostatic) { + CUMALLOC((void **)&vars->gpu_rT11, energyVectorLen * sizeof(double)); + CUMALLOC((void **)&vars->gpu_rT12, energyVectorLen * sizeof(double)); + CUMALLOC((void **)&vars->gpu_rT13, energyVectorLen * sizeof(double)); + CUMALLOC((void **)&vars->gpu_rT22, energyVectorLen * sizeof(double)); + CUMALLOC((void **)&vars->gpu_rT23, energyVectorLen * sizeof(double)); + CUMALLOC((void **)&vars->gpu_rT33, energyVectorLen * sizeof(double)); } - CUMALLOC((void**) &vars->gpu_vT11, energyVectorLen * sizeof(double)); - CUMALLOC((void**) &vars->gpu_vT12, energyVectorLen * sizeof(double)); - CUMALLOC((void**) &vars->gpu_vT13, energyVectorLen * sizeof(double)); - CUMALLOC((void**) &vars->gpu_vT22, energyVectorLen * sizeof(double)); - CUMALLOC((void**) &vars->gpu_vT23, energyVectorLen * sizeof(double)); - CUMALLOC((void**) &vars->gpu_vT33, energyVectorLen * sizeof(double)); + CUMALLOC((void **)&vars->gpu_vT11, energyVectorLen * sizeof(double)); + CUMALLOC((void **)&vars->gpu_vT12, energyVectorLen * sizeof(double)); + CUMALLOC((void **)&vars->gpu_vT13, energyVectorLen * sizeof(double)); + CUMALLOC((void **)&vars->gpu_vT22, energyVectorLen * sizeof(double)); + CUMALLOC((void **)&vars->gpu_vT23, energyVectorLen * sizeof(double)); + CUMALLOC((void **)&vars->gpu_vT33, energyVectorLen * sizeof(double)); checkLastErrorCUDA(__FILE__, __LINE__); - cudaMemcpy(vars->gpu_mapParticleToCell, &mapParticleToCell[0], atomNumber * sizeof(int), cudaMemcpyHostToDevice); cudaMemcpy(gpu_neighborList, &neighborlist1D[0], - numberOfCellPairs * sizeof(int), - cudaMemcpyHostToDevice); + numberOfCellPairs * sizeof(int), cudaMemcpyHostToDevice); cudaMemcpy(gpu_cellStartIndex, &cellStartIndex[0], - cellStartIndex.size() * sizeof(int), - cudaMemcpyHostToDevice); - cudaMemcpy(vars->gpu_cellVector, &cellVector[0], - atomNumber * sizeof(int), + cellStartIndex.size() * sizeof(int), cudaMemcpyHostToDevice); + cudaMemcpy(vars->gpu_cellVector, &cellVector[0], atomNumber * sizeof(int), cudaMemcpyHostToDevice); cudaMemcpy(vars->gpu_x, currentCoords.x, atomNumber * sizeof(double), cudaMemcpyHostToDevice); @@ -123,85 +100,37 @@ void CallBoxInterForceGPU(VariablesCUDA *vars, cudaMemcpy(vars->gpu_comz, currentCOM.z, molNumber * sizeof(double), cudaMemcpyHostToDevice); cudaMemcpy(gpu_particleCharge, &particleCharge[0], - particleCharge.size() * sizeof(double), - cudaMemcpyHostToDevice); + particleCharge.size() * sizeof(double), cudaMemcpyHostToDevice); cudaMemcpy(gpu_particleKind, &particleKind[0], - particleKind.size() * sizeof(int), - cudaMemcpyHostToDevice); - cudaMemcpy(gpu_particleMol, &particleMol[0], - particleMol.size() * sizeof(int), + particleKind.size() * sizeof(int), cudaMemcpyHostToDevice); + cudaMemcpy(gpu_particleMol, &particleMol[0], particleMol.size() * sizeof(int), cudaMemcpyHostToDevice); - double3 axis = make_double3(boxAxes.GetAxis(box).x, - boxAxes.GetAxis(box).y, + double3 axis = make_double3(boxAxes.GetAxis(box).x, boxAxes.GetAxis(box).y, boxAxes.GetAxis(box).z); - double3 halfAx = make_double3(boxAxes.GetAxis(box).x / 2.0, - boxAxes.GetAxis(box).y / 2.0, - boxAxes.GetAxis(box).z / 2.0); - - BoxInterForceGPU <<< blocksPerGrid, threadsPerBlock>>>(gpu_cellStartIndex, - vars->gpu_cellVector, - gpu_neighborList, - numberOfCells, - atomNumber, - vars->gpu_mapParticleToCell, - vars->gpu_x, - vars->gpu_y, - vars->gpu_z, - vars->gpu_comx, - vars->gpu_comy, - vars->gpu_comz, - axis, - halfAx, - electrostatic, - gpu_particleCharge, - gpu_particleKind, - gpu_particleMol, - vars->gpu_rT11, - vars->gpu_rT12, - vars->gpu_rT13, - vars->gpu_rT22, - vars->gpu_rT23, - vars->gpu_rT33, - vars->gpu_vT11, - vars->gpu_vT12, - vars->gpu_vT13, - vars->gpu_vT22, - vars->gpu_vT23, - vars->gpu_vT33, - vars->gpu_sigmaSq, - vars->gpu_epsilon_Cn, - vars->gpu_n, - vars->gpu_VDW_Kind, - vars->gpu_isMartini, - vars->gpu_count, - vars->gpu_rCut, - vars->gpu_rCutCoulomb, - vars->gpu_rCutLow, - vars->gpu_rOn, - vars->gpu_alpha, - vars->gpu_ewald, - vars->gpu_diElectric_1, - vars->gpu_cell_x[box], - vars->gpu_cell_y[box], - vars->gpu_cell_z[box], - vars->gpu_Invcell_x[box], - vars->gpu_Invcell_y[box], - vars->gpu_Invcell_z[box], - vars->gpu_nonOrth, - sc_coul, - sc_sigma_6, - sc_alpha, - sc_power, - vars->gpu_rMin, - vars->gpu_rMaxSq, - vars->gpu_expConst, - vars->gpu_molIndex, - vars->gpu_lambdaVDW, - vars->gpu_lambdaCoulomb, - vars->gpu_isFraction, - box); + double3 halfAx = + make_double3(boxAxes.GetAxis(box).x / 2.0, boxAxes.GetAxis(box).y / 2.0, + boxAxes.GetAxis(box).z / 2.0); + + BoxInterForceGPU<<>>( + gpu_cellStartIndex, vars->gpu_cellVector, gpu_neighborList, numberOfCells, + atomNumber, vars->gpu_mapParticleToCell, vars->gpu_x, vars->gpu_y, + vars->gpu_z, vars->gpu_comx, vars->gpu_comy, vars->gpu_comz, axis, halfAx, + electrostatic, gpu_particleCharge, gpu_particleKind, gpu_particleMol, + vars->gpu_rT11, vars->gpu_rT12, vars->gpu_rT13, vars->gpu_rT22, + vars->gpu_rT23, vars->gpu_rT33, vars->gpu_vT11, vars->gpu_vT12, + vars->gpu_vT13, vars->gpu_vT22, vars->gpu_vT23, vars->gpu_vT33, + vars->gpu_sigmaSq, vars->gpu_epsilon_Cn, vars->gpu_n, vars->gpu_VDW_Kind, + vars->gpu_isMartini, vars->gpu_count, vars->gpu_rCut, + vars->gpu_rCutCoulomb, vars->gpu_rCutLow, vars->gpu_rOn, vars->gpu_alpha, + vars->gpu_alphaSq, vars->gpu_ewald, vars->gpu_diElectric_1, + vars->gpu_cell_x[box], vars->gpu_cell_y[box], vars->gpu_cell_z[box], + vars->gpu_Invcell_x[box], vars->gpu_Invcell_y[box], + vars->gpu_Invcell_z[box], vars->gpu_nonOrth, sc_coul, sc_sigma_6, + sc_alpha, sc_power, vars->gpu_rMin, vars->gpu_rMaxSq, vars->gpu_expConst, + vars->gpu_molIndex, vars->gpu_lambdaVDW, vars->gpu_lambdaCoulomb, + vars->gpu_isFraction, box); checkLastErrorCUDA(__FILE__, __LINE__); cudaDeviceSynchronize(); // ReduceSum // Virial of LJ @@ -212,58 +141,46 @@ void CallBoxInterForceGPU(VariablesCUDA *vars, CUMALLOC(&d_temp_storage, temp_storage_bytes); DeviceReduce::Sum(d_temp_storage, temp_storage_bytes, vars->gpu_vT11, gpu_final_value, energyVectorLen); - cudaMemcpy(&vT11, gpu_final_value, sizeof(double), - cudaMemcpyDeviceToHost); + cudaMemcpy(&vT11, gpu_final_value, sizeof(double), cudaMemcpyDeviceToHost); DeviceReduce::Sum(d_temp_storage, temp_storage_bytes, vars->gpu_vT12, gpu_final_value, energyVectorLen); - cudaMemcpy(&vT12, gpu_final_value, sizeof(double), - cudaMemcpyDeviceToHost); + cudaMemcpy(&vT12, gpu_final_value, sizeof(double), cudaMemcpyDeviceToHost); DeviceReduce::Sum(d_temp_storage, temp_storage_bytes, vars->gpu_vT13, gpu_final_value, energyVectorLen); - cudaMemcpy(&vT13, gpu_final_value, sizeof(double), - cudaMemcpyDeviceToHost); + cudaMemcpy(&vT13, gpu_final_value, sizeof(double), cudaMemcpyDeviceToHost); DeviceReduce::Sum(d_temp_storage, temp_storage_bytes, vars->gpu_vT22, gpu_final_value, energyVectorLen); - cudaMemcpy(&vT22, gpu_final_value, sizeof(double), - cudaMemcpyDeviceToHost); + cudaMemcpy(&vT22, gpu_final_value, sizeof(double), cudaMemcpyDeviceToHost); DeviceReduce::Sum(d_temp_storage, temp_storage_bytes, vars->gpu_vT23, gpu_final_value, energyVectorLen); - cudaMemcpy(&vT23, gpu_final_value, sizeof(double), - cudaMemcpyDeviceToHost); + cudaMemcpy(&vT23, gpu_final_value, sizeof(double), cudaMemcpyDeviceToHost); DeviceReduce::Sum(d_temp_storage, temp_storage_bytes, vars->gpu_vT33, gpu_final_value, energyVectorLen); - cudaMemcpy(&vT33, gpu_final_value, sizeof(double), - cudaMemcpyDeviceToHost); + cudaMemcpy(&vT33, gpu_final_value, sizeof(double), cudaMemcpyDeviceToHost); - if(electrostatic) { + if (electrostatic) { // ReduceSum // Virial of Coulomb DeviceReduce::Sum(d_temp_storage, temp_storage_bytes, vars->gpu_rT11, gpu_final_value, energyVectorLen); - cudaMemcpy(&rT11, gpu_final_value, sizeof(double), - cudaMemcpyDeviceToHost); + cudaMemcpy(&rT11, gpu_final_value, sizeof(double), cudaMemcpyDeviceToHost); DeviceReduce::Sum(d_temp_storage, temp_storage_bytes, vars->gpu_rT12, gpu_final_value, energyVectorLen); - cudaMemcpy(&rT12, gpu_final_value, sizeof(double), - cudaMemcpyDeviceToHost); + cudaMemcpy(&rT12, gpu_final_value, sizeof(double), cudaMemcpyDeviceToHost); DeviceReduce::Sum(d_temp_storage, temp_storage_bytes, vars->gpu_rT13, gpu_final_value, energyVectorLen); - cudaMemcpy(&rT13, gpu_final_value, sizeof(double), - cudaMemcpyDeviceToHost); + cudaMemcpy(&rT13, gpu_final_value, sizeof(double), cudaMemcpyDeviceToHost); DeviceReduce::Sum(d_temp_storage, temp_storage_bytes, vars->gpu_rT22, gpu_final_value, energyVectorLen); - cudaMemcpy(&rT22, gpu_final_value, sizeof(double), - cudaMemcpyDeviceToHost); + cudaMemcpy(&rT22, gpu_final_value, sizeof(double), cudaMemcpyDeviceToHost); DeviceReduce::Sum(d_temp_storage, temp_storage_bytes, vars->gpu_rT23, gpu_final_value, energyVectorLen); - cudaMemcpy(&rT23, gpu_final_value, sizeof(double), - cudaMemcpyDeviceToHost); + cudaMemcpy(&rT23, gpu_final_value, sizeof(double), cudaMemcpyDeviceToHost); DeviceReduce::Sum(d_temp_storage, temp_storage_bytes, vars->gpu_rT33, gpu_final_value, energyVectorLen); - cudaMemcpy(&rT33, gpu_final_value, sizeof(double), - cudaMemcpyDeviceToHost); + cudaMemcpy(&rT33, gpu_final_value, sizeof(double), cudaMemcpyDeviceToHost); } - if(electrostatic) { + if (electrostatic) { CUFREE(vars->gpu_rT11); CUFREE(vars->gpu_rT12); CUFREE(vars->gpu_rT13); @@ -286,34 +203,20 @@ void CallBoxInterForceGPU(VariablesCUDA *vars, CUFREE(gpu_cellStartIndex); } -void CallBoxForceGPU(VariablesCUDA *vars, - const std::vector &cellVector, +void CallBoxForceGPU(VariablesCUDA *vars, const std::vector &cellVector, const std::vector &cellStartIndex, - const std::vector > &neighborList, + const std::vector> &neighborList, const std::vector &mapParticleToCell, - XYZArray const &coords, - BoxDimensions const &boxAxes, + XYZArray const &coords, BoxDimensions const &boxAxes, bool electrostatic, const std::vector &particleCharge, const std::vector &particleKind, - const std::vector &particleMol, - double &REn, - double &LJEn, - double *aForcex, - double *aForcey, - double *aForcez, - double *mForcex, - double *mForcey, - double *mForcez, - int atomCount, - int molCount, - bool sc_coul, - double sc_sigma_6, - double sc_alpha, - double qqFact, - uint sc_power, - uint const box) -{ + const std::vector &particleMol, double &REn, + double &LJEn, double *aForcex, double *aForcey, + double *aForcez, double *mForcex, double *mForcey, + double *mForcez, int atomCount, int molCount, bool sc_coul, + double sc_sigma_6, double sc_alpha, uint sc_power, + uint const box) { int atomNumber = coords.Count(); int *gpu_particleKind, *gpu_particleMol; int numberOfCells = neighborList.size(); @@ -325,112 +228,88 @@ void CallBoxForceGPU(VariablesCUDA *vars, double *gpu_final_REn, *gpu_final_LJEn; double cpu_final_REn = 0.0, cpu_final_LJEn = 0.0; - threadsPerBlock = 256; + threadsPerBlock = 128; blocksPerGrid = numberOfCells * NUMBER_OF_NEIGHBOR_CELLS; energyVectorLen = numberOfCells * NUMBER_OF_NEIGHBOR_CELLS * threadsPerBlock; // Convert neighbor list to 1D array std::vector neighborlist1D(numberOfCellPairs); - for(int i = 0; i < numberOfCells; i++) { - for(int j = 0; j < NUMBER_OF_NEIGHBOR_CELLS; j++) { + for (int i = 0; i < numberOfCells; i++) { + for (int j = 0; j < NUMBER_OF_NEIGHBOR_CELLS; j++) { neighborlist1D[i * NUMBER_OF_NEIGHBOR_CELLS + j] = neighborList[i][j]; } } - CUMALLOC((void**) &gpu_particleCharge, particleCharge.size() * sizeof(double)); - CUMALLOC((void**) &gpu_neighborList, numberOfCellPairs * sizeof(int)); - CUMALLOC((void**) &gpu_cellStartIndex, cellStartIndex.size() * sizeof(int)); - CUMALLOC((void**) &gpu_particleKind, particleKind.size() * sizeof(int)); - CUMALLOC((void**) &gpu_particleMol, particleMol.size() * sizeof(int)); - CUMALLOC((void**) &gpu_LJEn, energyVectorLen * sizeof(double)); - CUMALLOC((void**) &gpu_final_LJEn, sizeof(double)); + CUMALLOC((void **)&gpu_particleCharge, + particleCharge.size() * sizeof(double)); + CUMALLOC((void **)&gpu_neighborList, numberOfCellPairs * sizeof(int)); + CUMALLOC((void **)&gpu_cellStartIndex, cellStartIndex.size() * sizeof(int)); + CUMALLOC((void **)&gpu_particleKind, particleKind.size() * sizeof(int)); + CUMALLOC((void **)&gpu_particleMol, particleMol.size() * sizeof(int)); + CUMALLOC((void **)&gpu_LJEn, energyVectorLen * sizeof(double)); + CUMALLOC((void **)&gpu_final_LJEn, sizeof(double)); if (electrostatic) { - CUMALLOC((void**) &gpu_REn, energyVectorLen * sizeof(double)); - CUMALLOC((void**) &gpu_final_REn, sizeof(double)); + CUMALLOC((void **)&gpu_REn, energyVectorLen * sizeof(double)); + CUMALLOC((void **)&gpu_final_REn, sizeof(double)); } // Copy necessary data to GPU - cudaMemcpy(vars->gpu_aForcex, aForcex, atomCount * sizeof(double), cudaMemcpyHostToDevice); - cudaMemcpy(vars->gpu_aForcey, aForcey, atomCount * sizeof(double), cudaMemcpyHostToDevice); - cudaMemcpy(vars->gpu_aForcez, aForcez, atomCount * sizeof(double), cudaMemcpyHostToDevice); - cudaMemcpy(vars->gpu_mForcex, mForcex, molCount * sizeof(double), cudaMemcpyHostToDevice); - cudaMemcpy(vars->gpu_mForcey, mForcey, molCount * sizeof(double), cudaMemcpyHostToDevice); - cudaMemcpy(vars->gpu_mForcez, mForcez, molCount * sizeof(double), cudaMemcpyHostToDevice); - cudaMemcpy(vars->gpu_mapParticleToCell, &mapParticleToCell[0], atomNumber * sizeof(int), cudaMemcpyHostToDevice); - cudaMemcpy(gpu_neighborList, &neighborlist1D[0], numberOfCellPairs * sizeof(int), cudaMemcpyHostToDevice); - cudaMemcpy(gpu_cellStartIndex, &cellStartIndex[0], cellStartIndex.size() * sizeof(int), cudaMemcpyHostToDevice); - cudaMemcpy(vars->gpu_cellVector, &cellVector[0], atomNumber * sizeof(int), cudaMemcpyHostToDevice); - cudaMemcpy(gpu_particleCharge, &particleCharge[0], particleCharge.size() * sizeof(double), cudaMemcpyHostToDevice); - cudaMemcpy(gpu_particleKind, &particleKind[0], particleKind.size() * sizeof(int), cudaMemcpyHostToDevice); - cudaMemcpy(gpu_particleMol, &particleMol[0], particleMol.size() * sizeof(int), cudaMemcpyHostToDevice); - cudaMemcpy(vars->gpu_x, coords.x, atomNumber * sizeof(double), cudaMemcpyHostToDevice); - cudaMemcpy(vars->gpu_y, coords.y, atomNumber * sizeof(double), cudaMemcpyHostToDevice); - cudaMemcpy(vars->gpu_z, coords.z, atomNumber * sizeof(double), cudaMemcpyHostToDevice); - - double3 axis = make_double3(boxAxes.GetAxis(box).x, - boxAxes.GetAxis(box).y, + cudaMemcpy(vars->gpu_aForcex, aForcex, atomCount * sizeof(double), + cudaMemcpyHostToDevice); + cudaMemcpy(vars->gpu_aForcey, aForcey, atomCount * sizeof(double), + cudaMemcpyHostToDevice); + cudaMemcpy(vars->gpu_aForcez, aForcez, atomCount * sizeof(double), + cudaMemcpyHostToDevice); + cudaMemcpy(vars->gpu_mForcex, mForcex, molCount * sizeof(double), + cudaMemcpyHostToDevice); + cudaMemcpy(vars->gpu_mForcey, mForcey, molCount * sizeof(double), + cudaMemcpyHostToDevice); + cudaMemcpy(vars->gpu_mForcez, mForcez, molCount * sizeof(double), + cudaMemcpyHostToDevice); + cudaMemcpy(vars->gpu_mapParticleToCell, &mapParticleToCell[0], + atomNumber * sizeof(int), cudaMemcpyHostToDevice); + cudaMemcpy(gpu_neighborList, &neighborlist1D[0], + numberOfCellPairs * sizeof(int), cudaMemcpyHostToDevice); + cudaMemcpy(gpu_cellStartIndex, &cellStartIndex[0], + cellStartIndex.size() * sizeof(int), cudaMemcpyHostToDevice); + cudaMemcpy(vars->gpu_cellVector, &cellVector[0], atomNumber * sizeof(int), + cudaMemcpyHostToDevice); + cudaMemcpy(gpu_particleCharge, &particleCharge[0], + particleCharge.size() * sizeof(double), cudaMemcpyHostToDevice); + cudaMemcpy(gpu_particleKind, &particleKind[0], + particleKind.size() * sizeof(int), cudaMemcpyHostToDevice); + cudaMemcpy(gpu_particleMol, &particleMol[0], particleMol.size() * sizeof(int), + cudaMemcpyHostToDevice); + cudaMemcpy(vars->gpu_x, coords.x, atomNumber * sizeof(double), + cudaMemcpyHostToDevice); + cudaMemcpy(vars->gpu_y, coords.y, atomNumber * sizeof(double), + cudaMemcpyHostToDevice); + cudaMemcpy(vars->gpu_z, coords.z, atomNumber * sizeof(double), + cudaMemcpyHostToDevice); + + double3 axis = make_double3(boxAxes.GetAxis(box).x, boxAxes.GetAxis(box).y, boxAxes.GetAxis(box).z); - double3 halfAx = make_double3(boxAxes.GetAxis(box).x * 0.5, - boxAxes.GetAxis(box).y * 0.5, - boxAxes.GetAxis(box).z * 0.5); - - BoxForceGPU <<< blocksPerGrid, threadsPerBlock>>>(gpu_cellStartIndex, - vars->gpu_cellVector, - gpu_neighborList, - numberOfCells, - atomNumber, - vars->gpu_mapParticleToCell, - vars->gpu_x, - vars->gpu_y, - vars->gpu_z, - axis, - halfAx, - electrostatic, - gpu_particleCharge, - gpu_particleKind, - gpu_particleMol, - gpu_REn, - gpu_LJEn, - vars->gpu_sigmaSq, - vars->gpu_epsilon_Cn, - vars->gpu_n, - vars->gpu_VDW_Kind, - vars->gpu_isMartini, - vars->gpu_count, - vars->gpu_rCut, - vars->gpu_rCutCoulomb, - vars->gpu_rCutLow, - vars->gpu_rOn, - vars->gpu_alpha, - vars->gpu_ewald, - vars->gpu_diElectric_1, - vars->gpu_nonOrth, - vars->gpu_cell_x[box], - vars->gpu_cell_y[box], - vars->gpu_cell_z[box], - vars->gpu_Invcell_x[box], - vars->gpu_Invcell_y[box], - vars->gpu_Invcell_z[box], - vars->gpu_aForcex, - vars->gpu_aForcey, - vars->gpu_aForcez, - vars->gpu_mForcex, - vars->gpu_mForcey, - vars->gpu_mForcez, - sc_coul, - sc_sigma_6, - sc_alpha, - qqFact, - sc_power, - vars->gpu_rMin, - vars->gpu_rMaxSq, - vars->gpu_expConst, - vars->gpu_molIndex, - vars->gpu_lambdaVDW, - vars->gpu_lambdaCoulomb, - vars->gpu_isFraction, - box); + double3 halfAx = + make_double3(boxAxes.GetAxis(box).x * 0.5, boxAxes.GetAxis(box).y * 0.5, + boxAxes.GetAxis(box).z * 0.5); + + BoxForceGPU<<>>( + gpu_cellStartIndex, vars->gpu_cellVector, gpu_neighborList, numberOfCells, + atomNumber, vars->gpu_mapParticleToCell, vars->gpu_x, vars->gpu_y, + vars->gpu_z, axis, halfAx, electrostatic, gpu_particleCharge, + gpu_particleKind, gpu_particleMol, gpu_REn, gpu_LJEn, vars->gpu_sigmaSq, + vars->gpu_epsilon_Cn, vars->gpu_n, vars->gpu_VDW_Kind, + vars->gpu_isMartini, vars->gpu_count, vars->gpu_rCut, + vars->gpu_rCutCoulomb, vars->gpu_rCutLow, vars->gpu_rOn, vars->gpu_alpha, + vars->gpu_alphaSq, vars->gpu_ewald, vars->gpu_diElectric_1, + vars->gpu_nonOrth, vars->gpu_cell_x[box], vars->gpu_cell_y[box], + vars->gpu_cell_z[box], vars->gpu_Invcell_x[box], vars->gpu_Invcell_y[box], + vars->gpu_Invcell_z[box], vars->gpu_aForcex, vars->gpu_aForcey, + vars->gpu_aForcez, vars->gpu_mForcex, vars->gpu_mForcey, + vars->gpu_mForcez, sc_coul, sc_sigma_6, sc_alpha, sc_power, + vars->gpu_rMin, vars->gpu_rMaxSq, vars->gpu_expConst, vars->gpu_molIndex, + vars->gpu_lambdaVDW, vars->gpu_lambdaCoulomb, vars->gpu_isFraction, box); cudaDeviceSynchronize(); checkLastErrorCUDA(__FILE__, __LINE__); // LJ ReduceSum @@ -457,12 +336,18 @@ void CallBoxForceGPU(VariablesCUDA *vars, REn = cpu_final_REn; LJEn = cpu_final_LJEn; - cudaMemcpy(aForcex, vars->gpu_aForcex, sizeof(double) * atomCount, cudaMemcpyDeviceToHost); - cudaMemcpy(aForcey, vars->gpu_aForcey, sizeof(double) * atomCount, cudaMemcpyDeviceToHost); - cudaMemcpy(aForcez, vars->gpu_aForcez, sizeof(double) * atomCount, cudaMemcpyDeviceToHost); - cudaMemcpy(mForcex, vars->gpu_mForcex, sizeof(double) * molCount, cudaMemcpyDeviceToHost); - cudaMemcpy(mForcey, vars->gpu_mForcey, sizeof(double) * molCount, cudaMemcpyDeviceToHost); - cudaMemcpy(mForcez, vars->gpu_mForcez, sizeof(double) * molCount, cudaMemcpyDeviceToHost); + cudaMemcpy(aForcex, vars->gpu_aForcex, sizeof(double) * atomCount, + cudaMemcpyDeviceToHost); + cudaMemcpy(aForcey, vars->gpu_aForcey, sizeof(double) * atomCount, + cudaMemcpyDeviceToHost); + cudaMemcpy(aForcez, vars->gpu_aForcez, sizeof(double) * atomCount, + cudaMemcpyDeviceToHost); + cudaMemcpy(mForcex, vars->gpu_mForcex, sizeof(double) * molCount, + cudaMemcpyDeviceToHost); + cudaMemcpy(mForcey, vars->gpu_mForcey, sizeof(double) * molCount, + cudaMemcpyDeviceToHost); + cudaMemcpy(mForcez, vars->gpu_mForcez, sizeof(double) * molCount, + cudaMemcpyDeviceToHost); cudaDeviceSynchronize(); CUFREE(gpu_particleCharge); @@ -478,47 +363,46 @@ void CallBoxForceGPU(VariablesCUDA *vars, CUFREE(gpu_cellStartIndex); } -void CallVirialReciprocalGPU(VariablesCUDA *vars, - XYZArray const ¤tCoords, +void CallVirialReciprocalGPU(VariablesCUDA *vars, XYZArray const ¤tCoords, XYZArray const ¤tCOMDiff, const std::vector &particleCharge, - double &rT11, - double &rT12, - double &rT13, - double &rT22, - double &rT23, - double &rT33, - uint imageSize, - double constVal, - uint box) -{ + double &rT11, double &rT12, double &rT13, + double &rT22, double &rT23, double &rT33, + uint imageSize, double constVal, uint box) { int atomNumber = currentCoords.Count(); double *gpu_particleCharge; double *gpu_final_value; - CUMALLOC((void**) &gpu_particleCharge, + CUMALLOC((void **)&gpu_particleCharge, particleCharge.size() * sizeof(double)); - CUMALLOC((void**) &gpu_final_value, sizeof(double)); - - cudaMemcpy(vars->gpu_x, currentCoords.x, atomNumber * sizeof(double), cudaMemcpyHostToDevice); - cudaMemcpy(vars->gpu_y, currentCoords.y, atomNumber * sizeof(double), cudaMemcpyHostToDevice); - cudaMemcpy(vars->gpu_z, currentCoords.z, atomNumber * sizeof(double), cudaMemcpyHostToDevice); - cudaMemcpy(vars->gpu_dx, currentCOMDiff.x, atomNumber * sizeof(double), cudaMemcpyHostToDevice); - cudaMemcpy(vars->gpu_dy, currentCOMDiff.y, atomNumber * sizeof(double), cudaMemcpyHostToDevice); - cudaMemcpy(vars->gpu_dz, currentCOMDiff.z, atomNumber * sizeof(double), cudaMemcpyHostToDevice); - CUMALLOC((void**) &vars->gpu_rT11, imageSize * sizeof(double)); + CUMALLOC((void **)&gpu_final_value, sizeof(double)); + + cudaMemcpy(vars->gpu_x, currentCoords.x, atomNumber * sizeof(double), + cudaMemcpyHostToDevice); + cudaMemcpy(vars->gpu_y, currentCoords.y, atomNumber * sizeof(double), + cudaMemcpyHostToDevice); + cudaMemcpy(vars->gpu_z, currentCoords.z, atomNumber * sizeof(double), + cudaMemcpyHostToDevice); + cudaMemcpy(vars->gpu_dx, currentCOMDiff.x, atomNumber * sizeof(double), + cudaMemcpyHostToDevice); + cudaMemcpy(vars->gpu_dy, currentCOMDiff.y, atomNumber * sizeof(double), + cudaMemcpyHostToDevice); + cudaMemcpy(vars->gpu_dz, currentCOMDiff.z, atomNumber * sizeof(double), + cudaMemcpyHostToDevice); + CUMALLOC((void **)&vars->gpu_rT11, imageSize * sizeof(double)); cudaMemset(vars->gpu_rT11, 0, imageSize * sizeof(double)); - CUMALLOC((void**) &vars->gpu_rT12, imageSize * sizeof(double)); + CUMALLOC((void **)&vars->gpu_rT12, imageSize * sizeof(double)); cudaMemset(vars->gpu_rT12, 0, imageSize * sizeof(double)); - CUMALLOC((void**) &vars->gpu_rT13, imageSize * sizeof(double)); + CUMALLOC((void **)&vars->gpu_rT13, imageSize * sizeof(double)); cudaMemset(vars->gpu_rT13, 0, imageSize * sizeof(double)); - CUMALLOC((void**) &vars->gpu_rT22, imageSize * sizeof(double)); + CUMALLOC((void **)&vars->gpu_rT22, imageSize * sizeof(double)); cudaMemset(vars->gpu_rT22, 0, imageSize * sizeof(double)); - CUMALLOC((void**) &vars->gpu_rT23, imageSize * sizeof(double)); + CUMALLOC((void **)&vars->gpu_rT23, imageSize * sizeof(double)); cudaMemset(vars->gpu_rT23, 0, imageSize * sizeof(double)); - CUMALLOC((void**) &vars->gpu_rT33, imageSize * sizeof(double)); + CUMALLOC((void **)&vars->gpu_rT33, imageSize * sizeof(double)); cudaMemset(vars->gpu_rT33, 0, imageSize * sizeof(double)); - cudaMemcpy(gpu_particleCharge, &particleCharge[0], particleCharge.size() * sizeof(double), cudaMemcpyHostToDevice); + cudaMemcpy(gpu_particleCharge, &particleCharge[0], + particleCharge.size() * sizeof(double), cudaMemcpyHostToDevice); // Run the kernel... // calculate block and grid sizes @@ -526,30 +410,13 @@ void CallVirialReciprocalGPU(VariablesCUDA *vars, int blocksPerGridX = (int)(imageSize / threadsPerBlock.x) + 1; int blocksPerGridY = (int)(atomNumber / PARTICLES_PER_BLOCK) + 1; dim3 blocksPerGrid(blocksPerGridX, blocksPerGridY, 1); - VirialReciprocalGPU <<< blocksPerGrid, - threadsPerBlock>>>(vars->gpu_x, - vars->gpu_y, - vars->gpu_z, - vars->gpu_dx, - vars->gpu_dy, - vars->gpu_dz, - vars->gpu_kxRef[box], - vars->gpu_kyRef[box], - vars->gpu_kzRef[box], - vars->gpu_prefactRef[box], - vars->gpu_hsqrRef[box], - vars->gpu_sumRref[box], - vars->gpu_sumIref[box], - gpu_particleCharge, - vars->gpu_rT11, - vars->gpu_rT12, - vars->gpu_rT13, - vars->gpu_rT22, - vars->gpu_rT23, - vars->gpu_rT33, - constVal, - imageSize, - atomNumber); + VirialReciprocalGPU<<>>( + vars->gpu_x, vars->gpu_y, vars->gpu_z, vars->gpu_dx, vars->gpu_dy, + vars->gpu_dz, vars->gpu_kxRef[box], vars->gpu_kyRef[box], + vars->gpu_kzRef[box], vars->gpu_prefactRef[box], vars->gpu_hsqrRef[box], + vars->gpu_sumRref[box], vars->gpu_sumIref[box], gpu_particleCharge, + vars->gpu_rT11, vars->gpu_rT12, vars->gpu_rT13, vars->gpu_rT22, + vars->gpu_rT23, vars->gpu_rT33, constVal, imageSize, atomNumber); cudaDeviceSynchronize(); checkLastErrorCUDA(__FILE__, __LINE__); @@ -561,28 +428,22 @@ void CallVirialReciprocalGPU(VariablesCUDA *vars, CUMALLOC(&d_temp_storage, temp_storage_bytes); DeviceReduce::Sum(d_temp_storage, temp_storage_bytes, vars->gpu_rT11, gpu_final_value, imageSize); - cudaMemcpy(&rT11, gpu_final_value, sizeof(double), - cudaMemcpyDeviceToHost); + cudaMemcpy(&rT11, gpu_final_value, sizeof(double), cudaMemcpyDeviceToHost); DeviceReduce::Sum(d_temp_storage, temp_storage_bytes, vars->gpu_rT12, gpu_final_value, imageSize); - cudaMemcpy(&rT12, gpu_final_value, sizeof(double), - cudaMemcpyDeviceToHost); + cudaMemcpy(&rT12, gpu_final_value, sizeof(double), cudaMemcpyDeviceToHost); DeviceReduce::Sum(d_temp_storage, temp_storage_bytes, vars->gpu_rT13, gpu_final_value, imageSize); - cudaMemcpy(&rT13, gpu_final_value, sizeof(double), - cudaMemcpyDeviceToHost); + cudaMemcpy(&rT13, gpu_final_value, sizeof(double), cudaMemcpyDeviceToHost); DeviceReduce::Sum(d_temp_storage, temp_storage_bytes, vars->gpu_rT22, gpu_final_value, imageSize); - cudaMemcpy(&rT22, gpu_final_value, sizeof(double), - cudaMemcpyDeviceToHost); + cudaMemcpy(&rT22, gpu_final_value, sizeof(double), cudaMemcpyDeviceToHost); DeviceReduce::Sum(d_temp_storage, temp_storage_bytes, vars->gpu_rT23, gpu_final_value, imageSize); - cudaMemcpy(&rT23, gpu_final_value, sizeof(double), - cudaMemcpyDeviceToHost); + cudaMemcpy(&rT23, gpu_final_value, sizeof(double), cudaMemcpyDeviceToHost); DeviceReduce::Sum(d_temp_storage, temp_storage_bytes, vars->gpu_rT33, gpu_final_value, imageSize); - cudaMemcpy(&rT33, gpu_final_value, sizeof(double), - cudaMemcpyDeviceToHost); + cudaMemcpy(&rT33, gpu_final_value, sizeof(double), cudaMemcpyDeviceToHost); CUFREE(vars->gpu_rT11); CUFREE(vars->gpu_rT12); @@ -595,85 +456,43 @@ void CallVirialReciprocalGPU(VariablesCUDA *vars, CUFREE(d_temp_storage); } -__global__ void BoxInterForceGPU(int *gpu_cellStartIndex, - int *gpu_cellVector, - int *gpu_neighborList, - int numberOfCells, - int atomNumber, - int *gpu_mapParticleToCell, - double *gpu_x, - double *gpu_y, - double *gpu_z, - double *gpu_comx, - double *gpu_comy, - double *gpu_comz, - double3 axis, - double3 halfAx, - bool electrostatic, - double *gpu_particleCharge, - int *gpu_particleKind, - int *gpu_particleMol, - double *gpu_rT11, - double *gpu_rT12, - double *gpu_rT13, - double *gpu_rT22, - double *gpu_rT23, - double *gpu_rT33, - double *gpu_vT11, - double *gpu_vT12, - double *gpu_vT13, - double *gpu_vT22, - double *gpu_vT23, - double *gpu_vT33, - double *gpu_sigmaSq, - double *gpu_epsilon_Cn, - double *gpu_n, - int *gpu_VDW_Kind, - int *gpu_isMartini, - int *gpu_count, - double *gpu_rCut, - double *gpu_rCutCoulomb, - double *gpu_rCutLow, - double *gpu_rOn, - double *gpu_alpha, - int *gpu_ewald, - double *gpu_diElectric_1, - double *gpu_cell_x, - double *gpu_cell_y, - double *gpu_cell_z, - double *gpu_Invcell_x, - double *gpu_Invcell_y, - double *gpu_Invcell_z, - int *gpu_nonOrth, - bool sc_coul, - double sc_sigma_6, - double sc_alpha, - uint sc_power, - double *gpu_rMin, - double *gpu_rMaxSq, - double *gpu_expConst, - int *gpu_molIndex, - double *gpu_lambdaVDW, - double *gpu_lambdaCoulomb, - bool *gpu_isFraction, - int box) -{ +__global__ void BoxInterForceGPU( + int *gpu_cellStartIndex, int *gpu_cellVector, int *gpu_neighborList, + int numberOfCells, int atomNumber, int *gpu_mapParticleToCell, + double *gpu_x, double *gpu_y, double *gpu_z, double *gpu_comx, + double *gpu_comy, double *gpu_comz, double3 axis, double3 halfAx, + bool electrostatic, double *gpu_particleCharge, int *gpu_particleKind, + int *gpu_particleMol, double *gpu_rT11, double *gpu_rT12, double *gpu_rT13, + double *gpu_rT22, double *gpu_rT23, double *gpu_rT33, double *gpu_vT11, + double *gpu_vT12, double *gpu_vT13, double *gpu_vT22, double *gpu_vT23, + double *gpu_vT33, double *gpu_sigmaSq, double *gpu_epsilon_Cn, + double *gpu_n, int *gpu_VDW_Kind, int *gpu_isMartini, int *gpu_count, + double *gpu_rCut, double *gpu_rCutCoulomb, double *gpu_rCutLow, + double *gpu_rOn, double *gpu_alpha, double *gpu_alphaSq, int *gpu_ewald, + double *gpu_diElectric_1, double *gpu_cell_x, double *gpu_cell_y, + double *gpu_cell_z, double *gpu_Invcell_x, double *gpu_Invcell_y, + double *gpu_Invcell_z, int *gpu_nonOrth, bool sc_coul, double sc_sigma_6, + double sc_alpha, uint sc_power, double *gpu_rMin, double *gpu_rMaxSq, + double *gpu_expConst, int *gpu_molIndex, double *gpu_lambdaVDW, + double *gpu_lambdaCoulomb, bool *gpu_isFraction, int box) { double distSq; double3 virComponents; virComponents = make_double3(0.0, 0.0, 0.0); int threadID = blockIdx.x * blockDim.x + threadIdx.x; - //tensors for VDW + // tensors for VDW gpu_vT11[threadID] = 0.0, gpu_vT22[threadID] = 0.0, gpu_vT33[threadID] = 0.0; // extra tensors reserved for later on gpu_vT12[threadID] = 0.0, gpu_vT13[threadID] = 0.0, gpu_vT23[threadID] = 0.0; - if(electrostatic) { - //tensors for real part of electrostatic - gpu_rT11[threadID] = 0.0, gpu_rT22[threadID] = 0.0, gpu_rT33[threadID] = 0.0; + if (electrostatic) { + // tensors for real part of electrostatic + gpu_rT11[threadID] = 0.0, gpu_rT22[threadID] = 0.0, + gpu_rT33[threadID] = 0.0; // extra tensors reserved for later on - gpu_rT12[threadID] = 0.0, gpu_rT13[threadID] = 0.0, gpu_rT23[threadID] = 0.0; + gpu_rT12[threadID] = 0.0, gpu_rT13[threadID] = 0.0, + gpu_rT23[threadID] = 0.0; } double3 diff_com; @@ -695,21 +514,25 @@ __global__ void BoxInterForceGPU(int *gpu_cellStartIndex, particlesInsideCurrentCell = endIndex - gpu_cellStartIndex[currentCell]; // total number of pairs - int numberOfPairs = particlesInsideCurrentCell * particlesInsideNeighboringCell; + int numberOfPairs = + particlesInsideCurrentCell * particlesInsideNeighboringCell; - for(int pairIndex = threadIdx.x; pairIndex < numberOfPairs; pairIndex += blockDim.x) { + for (int pairIndex = threadIdx.x; pairIndex < numberOfPairs; + pairIndex += blockDim.x) { int neighborParticleIndex = pairIndex / particlesInsideCurrentCell; int currentParticleIndex = pairIndex % particlesInsideCurrentCell; - int currentParticle = gpu_cellVector[gpu_cellStartIndex[currentCell] + currentParticleIndex]; - int neighborParticle = gpu_cellVector[gpu_cellStartIndex[neighborCell] + neighborParticleIndex]; - - if(currentParticle < neighborParticle && gpu_particleMol[currentParticle] != gpu_particleMol[neighborParticle]) { - if(InRcutGPU(distSq, virComponents, gpu_x, gpu_y, gpu_z, - currentParticle, neighborParticle, - axis, halfAx, cutoff, gpu_nonOrth[0], gpu_cell_x, - gpu_cell_y, gpu_cell_z, gpu_Invcell_x, gpu_Invcell_y, - gpu_Invcell_z)) { + int currentParticle = + gpu_cellVector[gpu_cellStartIndex[currentCell] + currentParticleIndex]; + int neighborParticle = gpu_cellVector[gpu_cellStartIndex[neighborCell] + + neighborParticleIndex]; + + if (currentParticle < neighborParticle && + gpu_particleMol[currentParticle] != gpu_particleMol[neighborParticle]) { + if (InRcutGPU(distSq, virComponents, gpu_x, gpu_y, gpu_z, currentParticle, + neighborParticle, axis, halfAx, cutoff, gpu_nonOrth[0], + gpu_cell_x, gpu_cell_y, gpu_cell_z, gpu_Invcell_x, + gpu_Invcell_y, gpu_Invcell_z)) { int kA = gpu_particleKind[currentParticle]; int kB = gpu_particleKind[neighborParticle]; int mA = gpu_particleMol[currentParticle]; @@ -718,50 +541,56 @@ __global__ void BoxInterForceGPU(int *gpu_cellStartIndex, double lambdaVDW = DeviceGetLambdaVDW(mA, mB, box, gpu_isFraction, gpu_molIndex, gpu_lambdaVDW); - diff_com = Difference(gpu_comx, gpu_comy, gpu_comz, mA, mB); + diff_com = Difference3(gpu_comx, gpu_comy, gpu_comz, mA, mB); if (gpu_nonOrth[0]) - diff_com = MinImageNonOrthGPU(diff_com, axis, halfAx, gpu_cell_x, gpu_cell_y, gpu_cell_z, - gpu_Invcell_x, gpu_Invcell_y, gpu_Invcell_z); + diff_com = MinImageNonOrthGPU(diff_com, axis, halfAx, gpu_cell_x, + gpu_cell_y, gpu_cell_z, gpu_Invcell_x, + gpu_Invcell_y, gpu_Invcell_z); else diff_com = MinImageGPU(diff_com, axis, halfAx); - double pVF = CalcEnForceGPU(distSq, kA, kB, - gpu_sigmaSq, gpu_n, gpu_epsilon_Cn, gpu_rCut[0], - gpu_rOn[0], gpu_isMartini[0], gpu_VDW_Kind[0], - gpu_count[0], lambdaVDW, sc_sigma_6, sc_alpha, - sc_power, gpu_rMin, gpu_rMaxSq, gpu_expConst); + double pVF = CalcEnForceGPU( + distSq, kA, kB, gpu_sigmaSq, gpu_n, gpu_epsilon_Cn, gpu_rCut[0], + gpu_rOn[0], gpu_isMartini[0], gpu_VDW_Kind[0], gpu_count[0], + lambdaVDW, sc_sigma_6, sc_alpha, sc_power, gpu_rMin, gpu_rMaxSq, + gpu_expConst); gpu_vT11[threadID] += pVF * (virComponents.x * diff_com.x); gpu_vT22[threadID] += pVF * (virComponents.y * diff_com.y); gpu_vT33[threadID] += pVF * (virComponents.z * diff_com.z); - //extra tensor calculations - gpu_vT12[threadID] += pVF * (0.5 * (virComponents.x * diff_com.y + virComponents.y * diff_com.x)); - gpu_vT13[threadID] += pVF * (0.5 * (virComponents.x * diff_com.z + virComponents.z * diff_com.x)); - gpu_vT23[threadID] += pVF * (0.5 * (virComponents.y * diff_com.z + virComponents.z * diff_com.y)); - - if(electrostatic) { - double qi_qj = gpu_particleCharge[currentParticle] * gpu_particleCharge[neighborParticle]; - //skip particle pairs with no charge - if(qi_qj != 0.0) { - double lambdaCoulomb = DeviceGetLambdaCoulomb(mA, mB, box, - gpu_isFraction, gpu_molIndex, - gpu_lambdaCoulomb); - double pRF = CalcCoulombForceGPU(distSq, qi_qj, gpu_VDW_Kind[0], gpu_ewald[0], - gpu_isMartini[0], gpu_alpha[box], - gpu_rCutCoulomb[box], gpu_diElectric_1[0], - gpu_sigmaSq, sc_coul, sc_sigma_6, sc_alpha, - sc_power, lambdaCoulomb, gpu_count[0], - kA, kB); + // extra tensor calculations + gpu_vT12[threadID] += pVF * (0.5 * (virComponents.x * diff_com.y + + virComponents.y * diff_com.x)); + gpu_vT13[threadID] += pVF * (0.5 * (virComponents.x * diff_com.z + + virComponents.z * diff_com.x)); + gpu_vT23[threadID] += pVF * (0.5 * (virComponents.y * diff_com.z + + virComponents.z * diff_com.y)); + + if (electrostatic) { + double qi_qj = gpu_particleCharge[currentParticle] * + gpu_particleCharge[neighborParticle]; + // skip particle pairs with no charge + if (qi_qj != 0.0) { + double lambdaCoulomb = DeviceGetLambdaCoulomb( + mA, mB, box, gpu_isFraction, gpu_molIndex, gpu_lambdaCoulomb); + double pRF = CalcCoulombForceGPU( + distSq, qi_qj, gpu_VDW_Kind[0], gpu_ewald[0], gpu_isMartini[0], + gpu_alpha[box], gpu_alphaSq[box], gpu_rCutCoulomb[box], + gpu_diElectric_1[0], gpu_sigmaSq, sc_coul, sc_sigma_6, sc_alpha, + sc_power, lambdaCoulomb, gpu_count[0], kA, kB); gpu_rT11[threadID] += pRF * (virComponents.x * diff_com.x); gpu_rT22[threadID] += pRF * (virComponents.y * diff_com.y); gpu_rT33[threadID] += pRF * (virComponents.z * diff_com.z); - //extra tensor calculations - gpu_rT12[threadID] += pRF * (0.5 * (virComponents.x * diff_com.y + virComponents.y * diff_com.x)); - gpu_rT13[threadID] += pRF * (0.5 * (virComponents.x * diff_com.z + virComponents.z * diff_com.x)); - gpu_rT23[threadID] += pRF * (0.5 * (virComponents.y * diff_com.z + virComponents.z * diff_com.y)); + // extra tensor calculations + gpu_rT12[threadID] += pRF * (0.5 * (virComponents.x * diff_com.y + + virComponents.y * diff_com.x)); + gpu_rT13[threadID] += pRF * (0.5 * (virComponents.x * diff_com.z + + virComponents.z * diff_com.x)); + gpu_rT23[threadID] += pRF * (0.5 * (virComponents.y * diff_com.z + + virComponents.z * diff_com.y)); } } } @@ -769,244 +598,206 @@ __global__ void BoxInterForceGPU(int *gpu_cellStartIndex, } } -__global__ void BoxForceGPU(int *gpu_cellStartIndex, - int *gpu_cellVector, - int *gpu_neighborList, - int numberOfCells, - int atomNumber, - int *gpu_mapParticleToCell, - double *gpu_x, - double *gpu_y, - double *gpu_z, - double3 axis, - double3 halfAx, - bool electrostatic, - double *gpu_particleCharge, - int *gpu_particleKind, - int *gpu_particleMol, - double *gpu_REn, - double *gpu_LJEn, - double *gpu_sigmaSq, - double *gpu_epsilon_Cn, - double *gpu_n, - int *gpu_VDW_Kind, - int *gpu_isMartini, - int *gpu_count, - double *gpu_rCut, - double *gpu_rCutCoulomb, - double *gpu_rCutLow, - double *gpu_rOn, - double *gpu_alpha, - int *gpu_ewald, - double *gpu_diElectric_1, - int *gpu_nonOrth, - double *gpu_cell_x, - double *gpu_cell_y, - double *gpu_cell_z, - double *gpu_Invcell_x, - double *gpu_Invcell_y, - double *gpu_Invcell_z, - double *gpu_aForcex, - double *gpu_aForcey, - double *gpu_aForcez, - double *gpu_mForcex, - double *gpu_mForcey, - double *gpu_mForcez, - bool sc_coul, - double sc_sigma_6, - double sc_alpha, - double qqFact, - uint sc_power, - double *gpu_rMin, - double *gpu_rMaxSq, - double *gpu_expConst, - int *gpu_molIndex, - double *gpu_lambdaVDW, - double *gpu_lambdaCoulomb, - bool *gpu_isFraction, - int box) -{ - int threadID = blockIdx.x * blockDim.x + threadIdx.x; - double distSq; - double3 virComponents, forceReal, forceLJ; - virComponents = make_double3(0.0, 0.0, 0.0); - forceReal = make_double3(0.0, 0.0, 0.0); - forceLJ = make_double3(0.0, 0.0, 0.0); - +__global__ void BoxForceGPU( + int *gpu_cellStartIndex, int *gpu_cellVector, int *gpu_neighborList, + int numberOfCells, int atomNumber, int *gpu_mapParticleToCell, + double *gpu_x, double *gpu_y, double *gpu_z, double3 axis, double3 halfAx, + bool electrostatic, double *gpu_particleCharge, int *gpu_particleKind, + int *gpu_particleMol, double *gpu_REn, double *gpu_LJEn, + double *gpu_sigmaSq, double *gpu_epsilon_Cn, double *gpu_n, + int *gpu_VDW_Kind, int *gpu_isMartini, int *gpu_count, double *gpu_rCut, + double *gpu_rCutCoulomb, double *gpu_rCutLow, double *gpu_rOn, + double *gpu_alpha, double *gpu_alphaSq, int *gpu_ewald, + double *gpu_diElectric_1, int *gpu_nonOrth, double *gpu_cell_x, + double *gpu_cell_y, double *gpu_cell_z, double *gpu_Invcell_x, + double *gpu_Invcell_y, double *gpu_Invcell_z, double *gpu_aForcex, + double *gpu_aForcey, double *gpu_aForcez, double *gpu_mForcex, + double *gpu_mForcey, double *gpu_mForcez, bool sc_coul, double sc_sigma_6, + double sc_alpha, uint sc_power, double *gpu_rMin, double *gpu_rMaxSq, + double *gpu_expConst, int *gpu_molIndex, double *gpu_lambdaVDW, + double *gpu_lambdaCoulomb, bool *gpu_isFraction, int box) { + __shared__ double shr_cutoff; + __shared__ int shr_particlesInsideCurrentCell, shr_numberOfPairs; + __shared__ int shr_currentCellStartIndex, shr_neighborCellStartIndex; + __shared__ bool shr_sameCell; double REn = 0.0, LJEn = 0.0; - double cutoff = fmax(gpu_rCut[0], gpu_rCutCoulomb[box]); int currentCell = blockIdx.x / NUMBER_OF_NEIGHBOR_CELLS; - int nCellIndex = blockIdx.x; - int neighborCell = gpu_neighborList[nCellIndex]; - - // calculate number of particles inside neighbor Cell - int particlesInsideCurrentCell, particlesInsideNeighboringCell; - int endIndex = gpu_cellStartIndex[neighborCell + 1]; - particlesInsideNeighboringCell = endIndex - gpu_cellStartIndex[neighborCell]; - - // Calculate number of particles inside current Cell - endIndex = gpu_cellStartIndex[currentCell + 1]; - particlesInsideCurrentCell = endIndex - gpu_cellStartIndex[currentCell]; - - // total number of pairs - int numberOfPairs = particlesInsideCurrentCell * particlesInsideNeighboringCell; - - for(int pairIndex = threadIdx.x; pairIndex < numberOfPairs; pairIndex += blockDim.x) { - int neighborParticleIndex = pairIndex / particlesInsideCurrentCell; - int currentParticleIndex = pairIndex % particlesInsideCurrentCell; + int neighborCell = gpu_neighborList[blockIdx.x]; + if (currentCell > neighborCell) { + int threadID = blockIdx.x * blockDim.x + threadIdx.x; + gpu_LJEn[threadID] = 0.0; + if (electrostatic) + gpu_REn[threadID] = 0.0; + return; + } - int currentParticle = gpu_cellVector[gpu_cellStartIndex[currentCell] + currentParticleIndex]; - int neighborParticle = gpu_cellVector[gpu_cellStartIndex[neighborCell] + neighborParticleIndex]; + if (threadIdx.x == 0) { + // Calculate number of particles inside current Cell + shr_currentCellStartIndex = gpu_cellStartIndex[currentCell]; + shr_particlesInsideCurrentCell = + gpu_cellStartIndex[currentCell + 1] - shr_currentCellStartIndex; + + // Calculate number of particles inside neighbor Cell + shr_neighborCellStartIndex = gpu_cellStartIndex[neighborCell]; + int particlesInsideNeighboringCell = + gpu_cellStartIndex[neighborCell + 1] - shr_neighborCellStartIndex; + + shr_sameCell = currentCell == neighborCell; + // Total number of pairs + shr_numberOfPairs = + shr_particlesInsideCurrentCell * particlesInsideNeighboringCell; + shr_cutoff = fmax(gpu_rCut[0], gpu_rCutCoulomb[box]); + } + __syncthreads(); - if(currentParticle < neighborParticle && gpu_particleMol[currentParticle] != gpu_particleMol[neighborParticle]) { - if(InRcutGPU(distSq, virComponents, gpu_x, gpu_y, gpu_z, - currentParticle, neighborParticle, - axis, halfAx, cutoff, gpu_nonOrth[0], gpu_cell_x, - gpu_cell_y, gpu_cell_z, gpu_Invcell_x, gpu_Invcell_y, - gpu_Invcell_z)) { - int kA = gpu_particleKind[currentParticle]; - int kB = gpu_particleKind[neighborParticle]; - int mA = gpu_particleMol[currentParticle]; - int mB = gpu_particleMol[neighborParticle]; + for (int pairIndex = threadIdx.x; pairIndex < shr_numberOfPairs; + pairIndex += blockDim.x) { + int currentParticleIndex = pairIndex % shr_particlesInsideCurrentCell; + int neighborParticleIndex = pairIndex / shr_particlesInsideCurrentCell; + + int currentParticle = + gpu_cellVector[shr_currentCellStartIndex + currentParticleIndex]; + int neighborParticle = + gpu_cellVector[shr_neighborCellStartIndex + neighborParticleIndex]; + + // We don't process the same pair of cells twice, so we just need to check + // to be sure we have different molecules. The exception is when the two + // cells are the same, then we need to skip some pairs of molecules so we + // don't double count any pairs. + int mA = gpu_particleMol[currentParticle]; + int mB = gpu_particleMol[neighborParticle]; + bool skip = mA == mB || (shr_sameCell && mA > mB); + if (!skip) { + double distSq; + double3 virComponents; + if (InRcutGPU(distSq, virComponents, gpu_x, gpu_y, gpu_z, currentParticle, + neighborParticle, axis, halfAx, shr_cutoff, gpu_nonOrth[0], + gpu_cell_x, gpu_cell_y, gpu_cell_z, gpu_Invcell_x, + gpu_Invcell_y, gpu_Invcell_z)) { double lambdaVDW = DeviceGetLambdaVDW(mA, mB, box, gpu_isFraction, gpu_molIndex, gpu_lambdaVDW); - LJEn += CalcEnGPU(distSq, kA, kB, gpu_sigmaSq, gpu_n, - gpu_epsilon_Cn, gpu_VDW_Kind[0], - gpu_isMartini[0], gpu_rCut[0], - gpu_rOn[0], gpu_count[0], lambdaVDW, - sc_sigma_6, sc_alpha, sc_power, - gpu_rMin, gpu_rMaxSq, gpu_expConst); - double pVF = CalcEnForceGPU(distSq, kA, kB, gpu_sigmaSq, gpu_n, - gpu_epsilon_Cn, gpu_rCut[0], gpu_rOn[0], - gpu_isMartini[0], gpu_VDW_Kind[0], - gpu_count[0], lambdaVDW, sc_sigma_6, - sc_alpha, sc_power, gpu_rMin, gpu_rMaxSq, - gpu_expConst); - forceLJ.x = virComponents.x * pVF; - forceLJ.y = virComponents.y * pVF; - forceLJ.z = virComponents.z * pVF; - - if(electrostatic) { - double qi_qj_fact = gpu_particleCharge[currentParticle] * gpu_particleCharge[neighborParticle]; - //initialize forceReal in case qi_qj_fact == 0.0 - forceReal = make_double3(0.0, 0.0, 0.0); - if(qi_qj_fact != 0.0) { - qi_qj_fact *= qqFact; - double lambdaCoulomb = DeviceGetLambdaCoulomb(mA, mB, box, - gpu_isFraction, gpu_molIndex, - gpu_lambdaCoulomb); - REn += CalcCoulombGPU(distSq, kA, kB, - qi_qj_fact, gpu_rCutLow[0], - gpu_ewald[0], gpu_VDW_Kind[0], - gpu_alpha[box], - gpu_rCutCoulomb[box], - gpu_isMartini[0], - gpu_diElectric_1[0], - lambdaCoulomb, sc_coul, sc_sigma_6, - sc_alpha, sc_power, - gpu_sigmaSq, - gpu_count[0]); - - double coulombVir = CalcCoulombForceGPU(distSq, qi_qj_fact, - gpu_VDW_Kind[0], gpu_ewald[0], - gpu_isMartini[0], - gpu_alpha[box], - gpu_rCutCoulomb[box], - gpu_diElectric_1[0], - gpu_sigmaSq, sc_coul, - sc_sigma_6, sc_alpha, - sc_power, lambdaCoulomb, - gpu_count[0], kA, kB); - forceReal.x = virComponents.x * coulombVir; - forceReal.y = virComponents.y * coulombVir; - forceReal.z = virComponents.z * coulombVir; + int kA = gpu_particleKind[currentParticle]; + int kB = gpu_particleKind[neighborParticle]; + LJEn += CalcEnGPU( + distSq, kA, kB, gpu_sigmaSq, gpu_n, gpu_epsilon_Cn, gpu_VDW_Kind[0], + gpu_isMartini[0], gpu_rCut[0], gpu_rOn[0], gpu_count[0], lambdaVDW, + sc_sigma_6, sc_alpha, sc_power, gpu_rMin, gpu_rMaxSq, gpu_expConst); + double forces = CalcEnForceGPU( + distSq, kA, kB, gpu_sigmaSq, gpu_n, gpu_epsilon_Cn, gpu_rCut[0], + gpu_rOn[0], gpu_isMartini[0], gpu_VDW_Kind[0], gpu_count[0], + lambdaVDW, sc_sigma_6, sc_alpha, sc_power, gpu_rMin, gpu_rMaxSq, + gpu_expConst); + + if (electrostatic) { + double qi_qj_fact = gpu_particleCharge[currentParticle] * + gpu_particleCharge[neighborParticle]; + if (qi_qj_fact != 0.0) { + qi_qj_fact *= qqFactGPU; + double lambdaCoulomb = DeviceGetLambdaCoulomb( + mA, mB, box, gpu_isFraction, gpu_molIndex, gpu_lambdaCoulomb); + REn += CalcCoulombGPU( + distSq, kA, kB, qi_qj_fact, gpu_rCutLow[0], gpu_ewald[0], + gpu_VDW_Kind[0], gpu_alpha[box], gpu_rCutCoulomb[box], + gpu_isMartini[0], gpu_diElectric_1[0], lambdaCoulomb, sc_coul, + sc_sigma_6, sc_alpha, sc_power, gpu_sigmaSq, gpu_count[0]); + + forces += CalcCoulombForceGPU( + distSq, qi_qj_fact, gpu_VDW_Kind[0], gpu_ewald[0], + gpu_isMartini[0], gpu_alpha[box], gpu_alphaSq[box], + gpu_rCutCoulomb[box], gpu_diElectric_1[0], gpu_sigmaSq, sc_coul, + sc_sigma_6, sc_alpha, sc_power, lambdaCoulomb, gpu_count[0], kA, + kB); } } - atomicAdd(&gpu_aForcex[currentParticle], forceReal.x + forceLJ.x); - atomicAdd(&gpu_aForcey[currentParticle], forceReal.y + forceLJ.y); - atomicAdd(&gpu_aForcez[currentParticle], forceReal.z + forceLJ.z); - atomicAdd(&gpu_aForcex[neighborParticle], -1.0 * (forceReal.x + forceLJ.x)); - atomicAdd(&gpu_aForcey[neighborParticle], -1.0 * (forceReal.y + forceLJ.y)); - atomicAdd(&gpu_aForcez[neighborParticle], -1.0 * (forceReal.z + forceLJ.z)); - - atomicAdd(&gpu_mForcex[mA], forceReal.x + forceLJ.x); - atomicAdd(&gpu_mForcey[mA], forceReal.y + forceLJ.y); - atomicAdd(&gpu_mForcez[mA], forceReal.z + forceLJ.z); - atomicAdd(&gpu_mForcex[mB], -1.0 * (forceReal.x + forceLJ.x)); - atomicAdd(&gpu_mForcey[mB], -1.0 * (forceReal.y + forceLJ.y)); - atomicAdd(&gpu_mForcez[mB], -1.0 * (forceReal.z + forceLJ.z)); + virComponents.x *= forces; + virComponents.y *= forces; + virComponents.z *= forces; + atomicAdd(&gpu_aForcex[currentParticle], virComponents.x); + atomicAdd(&gpu_aForcey[currentParticle], virComponents.y); + atomicAdd(&gpu_aForcez[currentParticle], virComponents.z); + atomicAdd(&gpu_aForcex[neighborParticle], -virComponents.x); + atomicAdd(&gpu_aForcey[neighborParticle], -virComponents.y); + atomicAdd(&gpu_aForcez[neighborParticle], -virComponents.z); + + atomicAdd(&gpu_mForcex[mA], virComponents.x); + atomicAdd(&gpu_mForcey[mA], virComponents.y); + atomicAdd(&gpu_mForcez[mA], virComponents.z); + atomicAdd(&gpu_mForcex[mB], -virComponents.x); + atomicAdd(&gpu_mForcey[mB], -virComponents.y); + atomicAdd(&gpu_mForcez[mB], -virComponents.z); } } } + + int threadID = blockIdx.x * blockDim.x + threadIdx.x; gpu_LJEn[threadID] = LJEn; if (electrostatic) gpu_REn[threadID] = REn; } -__global__ void VirialReciprocalGPU(double *gpu_x, - double *gpu_y, - double *gpu_z, - double *gpu_comDx, - double *gpu_comDy, - double *gpu_comDz, - double *gpu_kxRef, - double *gpu_kyRef, - double *gpu_kzRef, - double *gpu_prefactRef, - double *gpu_hsqrRef, - double *gpu_sumRref, - double *gpu_sumIref, - double *gpu_particleCharge, - double *gpu_rT11, - double *gpu_rT12, - double *gpu_rT13, - double *gpu_rT22, - double *gpu_rT23, - double *gpu_rT33, - double constVal, - uint imageSize, - uint atomNumber) -{ +__global__ void VirialReciprocalGPU( + double *gpu_x, double *gpu_y, double *gpu_z, double *gpu_comDx, + double *gpu_comDy, double *gpu_comDz, double *gpu_kxRef, double *gpu_kyRef, + double *gpu_kzRef, double *gpu_prefactRef, double *gpu_hsqrRef, + double *gpu_sumRref, double *gpu_sumIref, double *gpu_particleCharge, + double *gpu_rT11, double *gpu_rT12, double *gpu_rT13, double *gpu_rT22, + double *gpu_rT23, double *gpu_rT33, double constVal, uint imageSize, + uint atomNumber) { __shared__ double shared_coords[PARTICLES_PER_BLOCK * 7]; int imageID = blockIdx.x * blockDim.x + threadIdx.x; int offset_coordinates_index = blockIdx.y * PARTICLES_PER_BLOCK; - int numberOfAtoms = min(PARTICLES_PER_BLOCK, atomNumber - offset_coordinates_index); - if(threadIdx.x < numberOfAtoms) { - shared_coords[threadIdx.x * 7 ] = gpu_x[offset_coordinates_index + threadIdx.x]; - shared_coords[threadIdx.x * 7 + 1] = gpu_y[offset_coordinates_index + threadIdx.x]; - shared_coords[threadIdx.x * 7 + 2] = gpu_z[offset_coordinates_index + threadIdx.x]; - shared_coords[threadIdx.x * 7 + 3] = gpu_comDx[offset_coordinates_index + threadIdx.x]; - shared_coords[threadIdx.x * 7 + 4] = gpu_comDy[offset_coordinates_index + threadIdx.x]; - shared_coords[threadIdx.x * 7 + 5] = gpu_comDz[offset_coordinates_index + threadIdx.x]; - shared_coords[threadIdx.x * 7 + 6] = gpu_particleCharge[offset_coordinates_index + threadIdx.x]; + int numberOfAtoms = + min(PARTICLES_PER_BLOCK, atomNumber - offset_coordinates_index); + if (threadIdx.x < numberOfAtoms) { + shared_coords[threadIdx.x * 7] = + gpu_x[offset_coordinates_index + threadIdx.x]; + shared_coords[threadIdx.x * 7 + 1] = + gpu_y[offset_coordinates_index + threadIdx.x]; + shared_coords[threadIdx.x * 7 + 2] = + gpu_z[offset_coordinates_index + threadIdx.x]; + shared_coords[threadIdx.x * 7 + 3] = + gpu_comDx[offset_coordinates_index + threadIdx.x]; + shared_coords[threadIdx.x * 7 + 4] = + gpu_comDy[offset_coordinates_index + threadIdx.x]; + shared_coords[threadIdx.x * 7 + 5] = + gpu_comDz[offset_coordinates_index + threadIdx.x]; + shared_coords[threadIdx.x * 7 + 6] = + gpu_particleCharge[offset_coordinates_index + threadIdx.x]; } - if(imageID >= imageSize) + if (imageID >= imageSize) return; double rT11 = 0.0, rT12 = 0.0, rT13 = 0.0, rT22 = 0.0, rT23 = 0.0, rT33 = 0.0; double factor, dot; - if(blockIdx.y == 0) { + if (blockIdx.y == 0) { double constant_part = constVal + 1.0 / gpu_hsqrRef[imageID]; - factor = gpu_prefactRef[imageID] * (gpu_sumRref[imageID] * gpu_sumRref[imageID] + - gpu_sumIref[imageID] * gpu_sumIref[imageID]); - rT11 = factor * (1.0 - 2.0 * constant_part * gpu_kxRef[imageID] * gpu_kxRef[imageID]); - rT12 = factor * (-2.0 * constant_part * gpu_kxRef[imageID] * gpu_kyRef[imageID]); - rT13 = factor * (-2.0 * constant_part * gpu_kxRef[imageID] * gpu_kzRef[imageID]); - rT22 = factor * (1.0 - 2.0 * constant_part * gpu_kyRef[imageID] * gpu_kyRef[imageID]); - rT23 = factor * (-2.0 * constant_part * gpu_kyRef[imageID] * gpu_kzRef[imageID]); - rT33 = factor * (1.0 - 2.0 * constant_part * gpu_kzRef[imageID] * gpu_kzRef[imageID]); + factor = + gpu_prefactRef[imageID] * (gpu_sumRref[imageID] * gpu_sumRref[imageID] + + gpu_sumIref[imageID] * gpu_sumIref[imageID]); + rT11 = factor * (1.0 - 2.0 * constant_part * gpu_kxRef[imageID] * + gpu_kxRef[imageID]); + rT12 = factor * + (-2.0 * constant_part * gpu_kxRef[imageID] * gpu_kyRef[imageID]); + rT13 = factor * + (-2.0 * constant_part * gpu_kxRef[imageID] * gpu_kzRef[imageID]); + rT22 = factor * (1.0 - 2.0 * constant_part * gpu_kyRef[imageID] * + gpu_kyRef[imageID]); + rT23 = factor * + (-2.0 * constant_part * gpu_kyRef[imageID] * gpu_kzRef[imageID]); + rT33 = factor * (1.0 - 2.0 * constant_part * gpu_kzRef[imageID] * + gpu_kzRef[imageID]); } __syncthreads(); - //Intramolecular part - for(int particleID = 0; particleID < numberOfAtoms; particleID++) { + // Intramolecular part + for (int particleID = 0; particleID < numberOfAtoms; particleID++) { double dotsin, dotcos; dot = DotProductGPU(gpu_kxRef[imageID], gpu_kyRef[imageID], @@ -1018,10 +809,16 @@ __global__ void VirialReciprocalGPU(double *gpu_x, (gpu_sumIref[imageID] * dotcos - gpu_sumRref[imageID] * dotsin); rT11 += factor * (gpu_kxRef[imageID] * shared_coords[particleID * 7 + 3]); - rT12 += factor * 0.5 * (gpu_kxRef[imageID] * shared_coords[particleID * 7 + 4] + gpu_kyRef[imageID] * shared_coords[particleID * 7 + 3]); - rT13 += factor * 0.5 * (gpu_kxRef[imageID] * shared_coords[particleID * 7 + 5] + gpu_kzRef[imageID] * shared_coords[particleID * 7 + 3]); + rT12 += factor * 0.5 * + (gpu_kxRef[imageID] * shared_coords[particleID * 7 + 4] + + gpu_kyRef[imageID] * shared_coords[particleID * 7 + 3]); + rT13 += factor * 0.5 * + (gpu_kxRef[imageID] * shared_coords[particleID * 7 + 5] + + gpu_kzRef[imageID] * shared_coords[particleID * 7 + 3]); rT22 += factor * (gpu_kyRef[imageID] * shared_coords[particleID * 7 + 4]); - rT23 += factor * 0.5 * (gpu_kyRef[imageID] * shared_coords[particleID * 7 + 5] + gpu_kzRef[imageID] * shared_coords[particleID * 7 + 4]); + rT23 += factor * 0.5 * + (gpu_kyRef[imageID] * shared_coords[particleID * 7 + 5] + + gpu_kzRef[imageID] * shared_coords[particleID * 7 + 4]); rT33 += factor * (gpu_kzRef[imageID] * shared_coords[particleID * 7 + 5]); } @@ -1033,84 +830,80 @@ __global__ void VirialReciprocalGPU(double *gpu_x, atomicAdd(&gpu_rT33[imageID], rT33); } -__device__ double CalcEnForceGPU(double distSq, int kind1, int kind2, - double *gpu_sigmaSq, - double *gpu_n, - double *gpu_epsilon_Cn, - double gpu_rCut, - double gpu_rOn, - int gpu_isMartini, - int gpu_VDW_Kind, - int gpu_count, - double gpu_lambdaVDW, - double sc_sigma_6, - double sc_alpha, - uint sc_power, - double *gpu_rMin, - double *gpu_rMaxSq, - double *gpu_expConst) -{ - if((gpu_rCut * gpu_rCut) < distSq) { +__device__ double +CalcEnForceGPU(double distSq, int kind1, int kind2, double *gpu_sigmaSq, + double *gpu_n, double *gpu_epsilon_Cn, double gpu_rCut, + double gpu_rOn, int gpu_isMartini, int gpu_VDW_Kind, + int gpu_count, double gpu_lambdaVDW, double sc_sigma_6, + double sc_alpha, uint sc_power, double *gpu_rMin, + double *gpu_rMaxSq, double *gpu_expConst) { + if ((gpu_rCut * gpu_rCut) < distSq) { return 0.0; } int index = FlatIndexGPU(kind1, kind2, gpu_count); - if(gpu_VDW_Kind == GPU_VDW_STD_KIND) { + if (gpu_VDW_Kind == GPU_VDW_STD_KIND) { return CalcVirParticleGPU(distSq, index, gpu_sigmaSq[index], gpu_n, - gpu_epsilon_Cn, sc_sigma_6, sc_alpha, sc_power, gpu_lambdaVDW); - } else if(gpu_VDW_Kind == GPU_VDW_SHIFT_KIND) { - return CalcVirShiftGPU(distSq, index, gpu_sigmaSq[index], gpu_n, gpu_epsilon_Cn, - sc_sigma_6, sc_alpha, sc_power, gpu_lambdaVDW); - } else if(gpu_VDW_Kind == GPU_VDW_EXP6_KIND) { + gpu_epsilon_Cn, sc_sigma_6, sc_alpha, sc_power, + gpu_lambdaVDW); + } else if (gpu_VDW_Kind == GPU_VDW_SHIFT_KIND) { + return CalcVirShiftGPU(distSq, index, gpu_sigmaSq[index], gpu_n, + gpu_epsilon_Cn, sc_sigma_6, sc_alpha, sc_power, + gpu_lambdaVDW); + } else if (gpu_VDW_Kind == GPU_VDW_EXP6_KIND) { return CalcVirExp6GPU(distSq, index, gpu_sigmaSq[index], gpu_n, gpu_rMin, - gpu_rMaxSq, gpu_expConst, sc_sigma_6, - sc_alpha, sc_power, gpu_lambdaVDW); - } else if(gpu_VDW_Kind == GPU_VDW_SWITCH_KIND && gpu_isMartini) { - return CalcVirSwitchMartiniGPU(distSq, index, gpu_sigmaSq[index], gpu_n, - gpu_epsilon_Cn, gpu_rCut, gpu_rOn, sc_sigma_6, sc_alpha, - sc_power, gpu_lambdaVDW); + gpu_rMaxSq, gpu_expConst, sc_sigma_6, sc_alpha, + sc_power, gpu_lambdaVDW); + } else if (gpu_VDW_Kind == GPU_VDW_SWITCH_KIND && gpu_isMartini) { + return CalcVirSwitchMartiniGPU( + distSq, index, gpu_sigmaSq[index], gpu_n, gpu_epsilon_Cn, gpu_rCut, + gpu_rOn, sc_sigma_6, sc_alpha, sc_power, gpu_lambdaVDW); } else - return CalcVirSwitchGPU(distSq, index, gpu_sigmaSq[index], gpu_epsilon_Cn, gpu_n, - gpu_rCut, gpu_rOn); + return CalcVirSwitchGPU(distSq, index, gpu_sigmaSq[index], gpu_epsilon_Cn, + gpu_n, gpu_rCut, gpu_rOn); } -//ElectroStatic Calculation +// ElectroStatic Calculation //**************************************************************// __device__ double CalcCoulombVirParticleGPU(double distSq, double qi_qj, - int gpu_ewald, double gpu_alpha, - int index, double gpu_sigmaSq, - bool sc_coul, double sc_sigma_6, - double sc_alpha, uint sc_power, - double gpu_lambdaCoulomb) -{ - if(gpu_lambdaCoulomb >= 0.999999) { - return CalcCoulombVirParticleGPU(distSq, qi_qj, gpu_ewald, gpu_alpha); + int gpu_ewald, double gpu_alpha, + double gpu_alphaSq, int index, + double gpu_sigmaSq, bool sc_coul, + double sc_sigma_6, double sc_alpha, + uint sc_power, + double gpu_lambdaCoulomb) { + if (gpu_lambdaCoulomb >= 0.999999) { + return CalcCoulombVirParticleGPU(distSq, qi_qj, gpu_ewald, gpu_alpha, + gpu_alphaSq); } - if(sc_coul) { + if (sc_coul) { double sigma6 = gpu_sigmaSq * gpu_sigmaSq * gpu_sigmaSq; sigma6 = max(sigma6, sc_sigma_6); double dist6 = distSq * distSq * distSq; - double lambdaCoef = sc_alpha * pow((1.0 - gpu_lambdaCoulomb), (double)sc_power); + double lambdaCoef = + sc_alpha * pow((1.0 - gpu_lambdaCoulomb), (double)sc_power); double softDist6 = lambdaCoef * sigma6 + dist6; double softRsq = cbrt(softDist6); double correction = distSq / softRsq; return gpu_lambdaCoulomb * correction * correction * - CalcCoulombVirParticleGPU(softRsq, qi_qj, gpu_ewald, gpu_alpha); + CalcCoulombVirParticleGPU(softRsq, qi_qj, gpu_ewald, gpu_alpha, + gpu_alphaSq); } else { - return gpu_lambdaCoulomb * - CalcCoulombVirParticleGPU(distSq, qi_qj, gpu_ewald, gpu_alpha); + return gpu_lambdaCoulomb * CalcCoulombVirParticleGPU(distSq, qi_qj, + gpu_ewald, gpu_alpha, + gpu_alphaSq); } } __device__ double CalcCoulombVirParticleGPU(double distSq, double qi_qj, - int gpu_ewald, double gpu_alpha) -{ + int gpu_ewald, double gpu_alpha, + double gpu_alphaSq) { double dist = sqrt(distSq); - if(gpu_ewald) { + if (gpu_ewald) { // M_2_SQRTPI is 2/sqrt(PI) double constValue = gpu_alpha * M_2_SQRTPI; - double expConstValue = exp(-1.0 * gpu_alpha * gpu_alpha * distSq); + double expConstValue = exp(-1.0 * gpu_alphaSq * distSq); double temp = 1.0 - erf(gpu_alpha * dist); return qi_qj * (temp / dist + constValue * expConstValue) / distSq; } else { @@ -1120,40 +913,43 @@ __device__ double CalcCoulombVirParticleGPU(double distSq, double qi_qj, } __device__ double CalcCoulombVirShiftGPU(double distSq, double qi_qj, - int gpu_ewald, double gpu_alpha, - int index, double gpu_sigmaSq, - bool sc_coul, double sc_sigma_6, - double sc_alpha, uint sc_power, - double gpu_lambdaCoulomb) -{ - if(gpu_lambdaCoulomb >= 0.999999) { - return CalcCoulombVirShiftGPU(distSq, qi_qj, gpu_ewald, gpu_alpha); + int gpu_ewald, double gpu_alpha, + double gpu_alphaSq, int index, + double gpu_sigmaSq, bool sc_coul, + double sc_sigma_6, double sc_alpha, + uint sc_power, + double gpu_lambdaCoulomb) { + if (gpu_lambdaCoulomb >= 0.999999) { + return CalcCoulombVirShiftGPU(distSq, qi_qj, gpu_ewald, gpu_alpha, + gpu_alphaSq); } - if(sc_coul) { + if (sc_coul) { double sigma6 = gpu_sigmaSq * gpu_sigmaSq * gpu_sigmaSq; sigma6 = max(sigma6, sc_sigma_6); double dist6 = distSq * distSq * distSq; - double lambdaCoef = sc_alpha * pow((1.0 - gpu_lambdaCoulomb), (double)sc_power); + double lambdaCoef = + sc_alpha * pow((1.0 - gpu_lambdaCoulomb), (double)sc_power); double softDist6 = lambdaCoef * sigma6 + dist6; double softRsq = cbrt(softDist6); double correction = distSq / softRsq; return gpu_lambdaCoulomb * correction * correction * - CalcCoulombVirShiftGPU(softRsq, qi_qj, gpu_ewald, gpu_alpha); + CalcCoulombVirShiftGPU(softRsq, qi_qj, gpu_ewald, gpu_alpha, + gpu_alphaSq); } else { - return gpu_lambdaCoulomb * - CalcCoulombVirShiftGPU(distSq, qi_qj, gpu_ewald, gpu_alpha); + return gpu_lambdaCoulomb * CalcCoulombVirShiftGPU(distSq, qi_qj, gpu_ewald, + gpu_alpha, gpu_alphaSq); } } __device__ double CalcCoulombVirShiftGPU(double distSq, double qi_qj, - int gpu_ewald, double gpu_alpha) -{ + int gpu_ewald, double gpu_alpha, + double gpu_alphaSq) { double dist = sqrt(distSq); - if(gpu_ewald) { + if (gpu_ewald) { // M_2_SQRTPI is 2/sqrt(PI) double constValue = gpu_alpha * M_2_SQRTPI; - double expConstValue = exp(-1.0 * gpu_alpha * gpu_alpha * distSq); + double expConstValue = exp(-1.0 * gpu_alphaSq * distSq); double temp = 1.0 - erf(gpu_alpha * dist); return qi_qj * (temp / dist + constValue * expConstValue) / distSq; } else { @@ -1163,38 +959,41 @@ __device__ double CalcCoulombVirShiftGPU(double distSq, double qi_qj, __device__ double CalcCoulombVirExp6GPU(double distSq, double qi_qj, int gpu_ewald, double gpu_alpha, - int index, double gpu_sigmaSq, - bool sc_coul, double sc_sigma_6, - double sc_alpha, uint sc_power, - double gpu_lambdaCoulomb) -{ - if(gpu_lambdaCoulomb >= 0.999999) { - return CalcCoulombVirExp6GPU(distSq, qi_qj, gpu_ewald, gpu_alpha); + double gpu_alphaSq, int index, + double gpu_sigmaSq, bool sc_coul, + double sc_sigma_6, double sc_alpha, + uint sc_power, + double gpu_lambdaCoulomb) { + if (gpu_lambdaCoulomb >= 0.999999) { + return CalcCoulombVirExp6GPU(distSq, qi_qj, gpu_ewald, gpu_alpha, + gpu_alphaSq); } - if(sc_coul) { + if (sc_coul) { double sigma6 = gpu_sigmaSq * gpu_sigmaSq * gpu_sigmaSq; sigma6 = max(sigma6, sc_sigma_6); double dist6 = distSq * distSq * distSq; - double lambdaCoef = sc_alpha * pow((1.0 - gpu_lambdaCoulomb), (double)sc_power); + double lambdaCoef = + sc_alpha * pow((1.0 - gpu_lambdaCoulomb), (double)sc_power); double softDist6 = lambdaCoef * sigma6 + dist6; double softRsq = cbrt(softDist6); double correction = distSq / softRsq; return gpu_lambdaCoulomb * correction * correction * - CalcCoulombVirExp6GPU(softRsq, qi_qj, gpu_ewald, gpu_alpha); + CalcCoulombVirExp6GPU(softRsq, qi_qj, gpu_ewald, gpu_alpha, + gpu_alphaSq); } else { - return gpu_lambdaCoulomb * - CalcCoulombVirExp6GPU(distSq, qi_qj, gpu_ewald, gpu_alpha); + return gpu_lambdaCoulomb * CalcCoulombVirExp6GPU(distSq, qi_qj, gpu_ewald, + gpu_alpha, gpu_alphaSq); } } __device__ double CalcCoulombVirExp6GPU(double distSq, double qi_qj, - int gpu_ewald, double gpu_alpha) -{ + int gpu_ewald, double gpu_alpha, + double gpu_alphaSq) { double dist = sqrt(distSq); - if(gpu_ewald) { + if (gpu_ewald) { // M_2_SQRTPI is 2/sqrt(PI) double constValue = gpu_alpha * M_2_SQRTPI; - double expConstValue = exp(-1.0 * gpu_alpha * gpu_alpha * distSq); + double expConstValue = exp(-1.0 * gpu_alphaSq * distSq); double temp = erfc(gpu_alpha * dist); return qi_qj * (temp / dist + constValue * expConstValue) / distSq; } else { @@ -1202,71 +1001,64 @@ __device__ double CalcCoulombVirExp6GPU(double distSq, double qi_qj, } } -__device__ double CalcCoulombVirSwitchMartiniGPU(double distSq, - double qi_qj, - int gpu_ewald, - double gpu_alpha, - double gpu_rCut, - double gpu_diElectric_1, - int index, - double gpu_sigmaSq, - bool sc_coul, - double sc_sigma_6, - double sc_alpha, - uint sc_power, - double gpu_lambdaCoulomb) -{ - if(gpu_lambdaCoulomb >= 0.999999) { +__device__ double CalcCoulombVirSwitchMartiniGPU( + double distSq, double qi_qj, int gpu_ewald, double gpu_alpha, + double gpu_alphaSq, double gpu_rCut, double gpu_diElectric_1, int index, + double gpu_sigmaSq, bool sc_coul, double sc_sigma_6, double sc_alpha, + uint sc_power, double gpu_lambdaCoulomb) { + if (gpu_lambdaCoulomb >= 0.999999) { return CalcCoulombVirSwitchMartiniGPU(distSq, qi_qj, gpu_ewald, gpu_alpha, - gpu_rCut, gpu_diElectric_1); + gpu_alphaSq, gpu_rCut, + gpu_diElectric_1); } - if(sc_coul) { + if (sc_coul) { double sigma6 = gpu_sigmaSq * gpu_sigmaSq * gpu_sigmaSq; sigma6 = max(sigma6, sc_sigma_6); double dist6 = distSq * distSq * distSq; - double lambdaCoef = sc_alpha * pow((1.0 - gpu_lambdaCoulomb), (double)sc_power); + double lambdaCoef = + sc_alpha * pow((1.0 - gpu_lambdaCoulomb), (double)sc_power); double softDist6 = lambdaCoef * sigma6 + dist6; double softRsq = cbrt(softDist6); double correction = distSq / softRsq; return gpu_lambdaCoulomb * correction * correction * CalcCoulombVirSwitchMartiniGPU(softRsq, qi_qj, gpu_ewald, gpu_alpha, - gpu_rCut, gpu_diElectric_1); + gpu_alphaSq, gpu_rCut, + gpu_diElectric_1); } else { - return gpu_lambdaCoulomb * - CalcCoulombVirSwitchMartiniGPU(distSq, qi_qj, gpu_ewald, gpu_alpha, - gpu_rCut, gpu_diElectric_1); + return gpu_lambdaCoulomb * CalcCoulombVirSwitchMartiniGPU( + distSq, qi_qj, gpu_ewald, gpu_alpha, + gpu_alphaSq, gpu_rCut, gpu_diElectric_1); } } -__device__ double CalcCoulombVirSwitchMartiniGPU(double distSq, double qi_qj, - int gpu_ewald, - double gpu_alpha, - double gpu_rCut, - double gpu_diElectric_1) -{ +__device__ double +CalcCoulombVirSwitchMartiniGPU(double distSq, double qi_qj, int gpu_ewald, + double gpu_alpha, double gpu_alphaSq, + double gpu_rCut, double gpu_diElectric_1) { double dist = sqrt(distSq); - if(gpu_ewald) { + if (gpu_ewald) { // M_2_SQRTPI is 2/sqrt(PI) double constValue = gpu_alpha * M_2_SQRTPI; - double expConstValue = exp(-1.0 * gpu_alpha * gpu_alpha * distSq); + double expConstValue = exp(-1.0 * gpu_alphaSq * distSq); double temp = 1.0 - erf(gpu_alpha * dist); - return qi_qj * (temp / dist + constValue * expConstValue) / distSq; + return qi_qj * (temp / dist + constValue * expConstValue) / distSq; } else { // in Martini, the Coulomb switching distance is zero, so we will have // sqrt(distSq) - rOnCoul = sqrt(distSq) - double rij_ronCoul_2 = 1.0/distSq; - double rij_ronCoul_3 = 1.0/(dist * distSq); + double rij_ronCoul_2 = 1.0 / distSq; + double rij_ronCoul_3 = 1.0 / (dist * distSq); // Unoptimized version // double A1 = 1.0 * (-(1.0 + 4) * gpu_rCut) / (pow(gpu_rCut, 1.0 + 2) * - // pow(gpu_rCut, 2)); + // pow(gpu_rCut, 2)); // double B1 = -1.0 * (-(1.0 + 3) * gpu_rCut) / (pow(gpu_rCut, 1.0 + 2) * - // pow(gpu_rCut, 3)); - //Optimized version - double gpu_invrCut = 1.0/gpu_rCut; + // pow(gpu_rCut, 3)); + // Optimized version + double gpu_invrCut = 1.0 / gpu_rCut; double A1 = -5.0 * gpu_invrCut * gpu_invrCut * gpu_invrCut * gpu_invrCut; - double B1 = 4.0 * gpu_invrCut * gpu_invrCut * gpu_invrCut * gpu_invrCut * gpu_invrCut; + double B1 = 4.0 * gpu_invrCut * gpu_invrCut * gpu_invrCut * gpu_invrCut * + gpu_invrCut; double virCoul = A1 * rij_ronCoul_2 + B1 * rij_ronCoul_3; return qi_qj * gpu_diElectric_1 * (rij_ronCoul_3 + virCoul / dist); @@ -1274,43 +1066,44 @@ __device__ double CalcCoulombVirSwitchMartiniGPU(double distSq, double qi_qj, } __device__ double CalcCoulombVirSwitchGPU(double distSq, double qi_qj, - int gpu_ewald, double gpu_alpha, - double gpu_rCut, int index, - double gpu_sigmaSq, bool sc_coul, - double sc_sigma_6, double sc_alpha, - uint sc_power, - double gpu_lambdaCoulomb) -{ - if(gpu_lambdaCoulomb >= 0.999999) { + int gpu_ewald, double gpu_alpha, + double gpu_alphaSq, double gpu_rCut, + int index, double gpu_sigmaSq, + bool sc_coul, double sc_sigma_6, + double sc_alpha, uint sc_power, + double gpu_lambdaCoulomb) { + if (gpu_lambdaCoulomb >= 0.999999) { return CalcCoulombVirSwitchGPU(distSq, qi_qj, gpu_ewald, gpu_alpha, - gpu_rCut); + gpu_alphaSq, gpu_rCut); } - if(sc_coul) { + if (sc_coul) { double sigma6 = gpu_sigmaSq * gpu_sigmaSq * gpu_sigmaSq; sigma6 = max(sigma6, sc_sigma_6); double dist6 = distSq * distSq * distSq; - double lambdaCoef = sc_alpha * pow((1.0 - gpu_lambdaCoulomb), (double)sc_power); + double lambdaCoef = + sc_alpha * pow((1.0 - gpu_lambdaCoulomb), (double)sc_power); double softDist6 = lambdaCoef * sigma6 + dist6; double softRsq = cbrt(softDist6); double correction = distSq / softRsq; return gpu_lambdaCoulomb * correction * correction * - CalcCoulombVirSwitchGPU(softRsq, qi_qj, gpu_ewald, gpu_alpha, gpu_rCut); + CalcCoulombVirSwitchGPU(softRsq, qi_qj, gpu_ewald, gpu_alpha, + gpu_alphaSq, gpu_rCut); } else { - return gpu_lambdaCoulomb * - CalcCoulombVirSwitchGPU(distSq, qi_qj, gpu_ewald, gpu_alpha, gpu_rCut); + return gpu_lambdaCoulomb * CalcCoulombVirSwitchGPU(distSq, qi_qj, gpu_ewald, + gpu_alpha, gpu_alphaSq, + gpu_rCut); } } __device__ double CalcCoulombVirSwitchGPU(double distSq, double qi_qj, - int gpu_ewald, double gpu_alpha, - double gpu_rCut) -{ + int gpu_ewald, double gpu_alpha, + double gpu_alphaSq, double gpu_rCut) { double dist = sqrt(distSq); - if(gpu_ewald) { + if (gpu_ewald) { // M_2_SQRTPI is 2/sqrt(PI) double constValue = gpu_alpha * M_2_SQRTPI; - double expConstValue = exp(-1.0 * gpu_alpha * gpu_alpha * distSq); + double expConstValue = exp(-1.0 * gpu_alphaSq * distSq); double temp = 1.0 - erf(gpu_alpha * dist); return qi_qj * (temp / dist + constValue * expConstValue) / distSq; } else { @@ -1323,16 +1116,14 @@ __device__ double CalcCoulombVirSwitchGPU(double distSq, double qi_qj, } } -//VDW Calculation +// VDW Calculation //*****************************************************************// __device__ double CalcVirParticleGPU(double distSq, int index, double gpu_sigmaSq, double *gpu_n, - double *gpu_epsilon_Cn, - double sc_sigma_6, + double *gpu_epsilon_Cn, double sc_sigma_6, double sc_alpha, uint sc_power, - double gpu_lambdaVDW) -{ - if(gpu_lambdaVDW >= 0.999999) { + double gpu_lambdaVDW) { + if (gpu_lambdaVDW >= 0.999999) { return CalcVirParticleGPU(distSq, index, gpu_sigmaSq, gpu_n, gpu_epsilon_Cn); } @@ -1350,24 +1141,23 @@ __device__ double CalcVirParticleGPU(double distSq, int index, __device__ double CalcVirParticleGPU(double distSq, int index, double gpu_sigmaSq, double *gpu_n, - double *gpu_epsilon_Cn) -{ + double *gpu_epsilon_Cn) { double rNeg2 = 1.0 / distSq; double rRat2 = gpu_sigmaSq * rNeg2; double rRat4 = rRat2 * rRat2; double attract = rRat4 * rRat2; double repulse = pow(rRat2, gpu_n[index] * 0.5); // return gpu_epsilon_Cn[index] * 6.0 * - // ((gpu_n[index] / 6.0) * repulse - attract) * rNeg2; - return gpu_epsilon_Cn[index] * rNeg2 * (gpu_n[index] * repulse - 6.0 * attract); + // ((gpu_n[index] / 6.0) * repulse - attract) * rNeg2; + return gpu_epsilon_Cn[index] * rNeg2 * + (gpu_n[index] * repulse - 6.0 * attract); } __device__ double CalcVirShiftGPU(double distSq, int index, double gpu_sigmaSq, double *gpu_n, double *gpu_epsilon_Cn, double sc_sigma_6, double sc_alpha, - uint sc_power, double gpu_lambdaVDW) -{ - if(gpu_lambdaVDW >= 0.999999) { + uint sc_power, double gpu_lambdaVDW) { + if (gpu_lambdaVDW >= 0.999999) { return CalcVirShiftGPU(distSq, index, gpu_sigmaSq, gpu_n, gpu_epsilon_Cn); } @@ -1383,29 +1173,27 @@ __device__ double CalcVirShiftGPU(double distSq, int index, double gpu_sigmaSq, } __device__ double CalcVirShiftGPU(double distSq, int index, double gpu_sigmaSq, - double *gpu_n, double *gpu_epsilon_Cn) -{ + double *gpu_n, double *gpu_epsilon_Cn) { double rNeg2 = 1.0 / distSq; double rRat2 = gpu_sigmaSq * rNeg2; double rRat4 = rRat2 * rRat2; double attract = rRat4 * rRat2; double repulse = pow(rRat2, gpu_n[index] * 0.5); // return gpu_epsilon_Cn[index] * 6.0 * - // ((gpu_n[index] / 6.0) * repulse - attract) * rNeg2; - return gpu_epsilon_Cn[index] * rNeg2 * (gpu_n[index] * repulse - 6.0 * attract); + // ((gpu_n[index] / 6.0) * repulse - attract) * rNeg2; + return gpu_epsilon_Cn[index] * rNeg2 * + (gpu_n[index] * repulse - 6.0 * attract); } __device__ double CalcVirExp6GPU(double distSq, int index, double gpu_sigmaSq, double *gpu_n, double *gpu_rMin, double *gpu_rMaxSq, double *gpu_expConst, - double sc_sigma_6, - double sc_alpha, uint sc_power, - double gpu_lambdaVDW) -{ - if(distSq < gpu_rMaxSq[index]) { + double sc_sigma_6, double sc_alpha, + uint sc_power, double gpu_lambdaVDW) { + if (distSq < gpu_rMaxSq[index]) { return DBL_MAX; } - if(gpu_lambdaVDW >= 0.999999) { + if (gpu_lambdaVDW >= 0.999999) { return CalcVirExp6GPU(distSq, index, gpu_n, gpu_rMin, gpu_expConst); } @@ -1421,28 +1209,25 @@ __device__ double CalcVirExp6GPU(double distSq, int index, double gpu_sigmaSq, } __device__ double CalcVirExp6GPU(double distSq, int index, double *gpu_n, - double *gpu_rMin, double *gpu_expConst) -{ + double *gpu_rMin, double *gpu_expConst) { double dist = sqrt(distSq); double rRat = gpu_rMin[index] / dist; double rRat2 = rRat * rRat; double attract = rRat2 * rRat2 * rRat2; uint alpha_ij = gpu_n[index]; - double repulse = (dist / gpu_rMin[index]) * exp(alpha_ij * - (1.0 - dist / gpu_rMin[index])); + double repulse = + (dist / gpu_rMin[index]) * exp(alpha_ij * (1.0 - dist / gpu_rMin[index])); return 6.0 * gpu_expConst[index] * (repulse - attract) / distSq; } __device__ double CalcVirSwitchMartiniGPU(double distSq, int index, - double gpu_sigmaSq, double *gpu_n, - double *gpu_epsilon_Cn, - double gpu_rCut, double gpu_rOn, - double sc_sigma_6, double sc_alpha, - uint sc_power, - double gpu_lambdaVDW) -{ - if(gpu_lambdaVDW >= 0.999999) { + double gpu_sigmaSq, double *gpu_n, + double *gpu_epsilon_Cn, + double gpu_rCut, double gpu_rOn, + double sc_sigma_6, double sc_alpha, + uint sc_power, double gpu_lambdaVDW) { + if (gpu_lambdaVDW >= 0.999999) { return CalcVirSwitchMartiniGPU(distSq, index, gpu_sigmaSq, gpu_n, gpu_epsilon_Cn, gpu_rCut, gpu_rOn); } @@ -1455,15 +1240,14 @@ __device__ double CalcVirSwitchMartiniGPU(double distSq, int index, double softRsq = cbrt(softDist6); double correction = distSq / softRsq; return gpu_lambdaVDW * correction * correction * - CalcVirSwitchMartiniGPU(softRsq, index, gpu_sigmaSq, gpu_n, gpu_epsilon_Cn, - gpu_rCut, gpu_rOn); + CalcVirSwitchMartiniGPU(softRsq, index, gpu_sigmaSq, gpu_n, + gpu_epsilon_Cn, gpu_rCut, gpu_rOn); } __device__ double CalcVirSwitchMartiniGPU(double distSq, int index, - double gpu_sigmaSq, double *gpu_n, - double *gpu_epsilon_Cn, - double gpu_rCut, double gpu_rOn) -{ + double gpu_sigmaSq, double *gpu_n, + double *gpu_epsilon_Cn, + double gpu_rCut, double gpu_rOn) { double r_1 = rsqrt(distSq); double r_8 = distSq * distSq * distSq * distSq; double r_n2 = pow(r_1, gpu_n[index] + 2.0); @@ -1473,42 +1257,41 @@ __device__ double CalcVirSwitchMartiniGPU(double distSq, int index, double rij_ron_3 = rij_ron_2 * rij_ron; double pn = gpu_n[index]; - double An = pn * ((pn + 1.0) * gpu_rOn - (pn + 4.0) * gpu_rCut) / - (pow(gpu_rCut, pn + 2.0) * (gpu_rCut - gpu_rOn) * (gpu_rCut - gpu_rOn)); + double An = + pn * ((pn + 1.0) * gpu_rOn - (pn + 4.0) * gpu_rCut) / + (pow(gpu_rCut, pn + 2.0) * (gpu_rCut - gpu_rOn) * (gpu_rCut - gpu_rOn)); double Bn = -pn * ((pn + 1.0) * gpu_rOn - (pn + 3.0) * gpu_rCut) / - (pow(gpu_rCut, pn + 2.0) * (gpu_rCut - gpu_rOn) * (gpu_rCut - gpu_rOn) * - (gpu_rCut - gpu_rOn)); + (pow(gpu_rCut, pn + 2.0) * (gpu_rCut - gpu_rOn) * + (gpu_rCut - gpu_rOn) * (gpu_rCut - gpu_rOn)); double sig6 = gpu_sigmaSq * gpu_sigmaSq * gpu_sigmaSq; double sign = pow(gpu_sigmaSq, pn * 0.5); - double A6 = 6.0 * (7.0 * gpu_rOn - 10.0 * gpu_rCut) / - (pow(gpu_rCut, 8.0) * (gpu_rCut - gpu_rOn) * (gpu_rCut - gpu_rOn)); + double A6 = + 6.0 * (7.0 * gpu_rOn - 10.0 * gpu_rCut) / + (pow(gpu_rCut, 8.0) * (gpu_rCut - gpu_rOn) * (gpu_rCut - gpu_rOn)); double B6 = -6.0 * (7.0 * gpu_rOn - 9.0 * gpu_rCut) / - (pow(gpu_rCut, 8.0) * (gpu_rCut - gpu_rOn) * (gpu_rCut - gpu_rOn) * - (gpu_rCut - gpu_rOn)); + (pow(gpu_rCut, 8.0) * (gpu_rCut - gpu_rOn) * + (gpu_rCut - gpu_rOn) * (gpu_rCut - gpu_rOn)); double dshifttempRep = An * rij_ron_2 + Bn * rij_ron_3; double dshifttempAtt = A6 * rij_ron_2 + B6 * rij_ron_3; - const double dshiftRep = ( distSq > gpu_rOn * gpu_rOn ? - dshifttempRep * r_1 : 0); - const double dshiftAtt = ( distSq > gpu_rOn * gpu_rOn ? - dshifttempAtt * r_1 : 0); + const double dshiftRep = + (distSq > gpu_rOn * gpu_rOn ? dshifttempRep * r_1 : 0); + const double dshiftAtt = + (distSq > gpu_rOn * gpu_rOn ? dshifttempAtt * r_1 : 0); double Wij = gpu_epsilon_Cn[index] * (sign * (pn * r_n2 + dshiftRep) - sig6 * (6.0 * r_8 + dshiftAtt)); return Wij; } -__device__ double CalcVirSwitchGPU(double distSq, int index, - double gpu_sigmaSq, double *gpu_epsilon_Cn, - double *gpu_n, double gpu_rCut, - double gpu_rOn, +__device__ double CalcVirSwitchGPU(double distSq, int index, double gpu_sigmaSq, + double *gpu_epsilon_Cn, double *gpu_n, + double gpu_rCut, double gpu_rOn, double sc_sigma_6, double sc_alpha, - uint sc_power, - double gpu_lambdaVDW) -{ - if(gpu_lambdaVDW >= 0.999999) { + uint sc_power, double gpu_lambdaVDW) { + if (gpu_lambdaVDW >= 0.999999) { return CalcVirSwitchGPU(distSq, index, gpu_sigmaSq, gpu_epsilon_Cn, gpu_n, gpu_rCut, gpu_rOn); } @@ -1525,11 +1308,9 @@ __device__ double CalcVirSwitchGPU(double distSq, int index, gpu_rCut, gpu_rOn); } -__device__ double CalcVirSwitchGPU(double distSq, int index, - double gpu_sigmaSq, double *gpu_epsilon_Cn, - double *gpu_n, double gpu_rCut, - double gpu_rOn) -{ +__device__ double CalcVirSwitchGPU(double distSq, int index, double gpu_sigmaSq, + double *gpu_epsilon_Cn, double *gpu_n, + double gpu_rCut, double gpu_rOn) { double rCutSq = gpu_rCut * gpu_rCut; double rCutSq_rijSq = rCutSq - distSq; double rCutSq_rijSq_Sq = rCutSq_rijSq * rCutSq_rijSq; @@ -1541,15 +1322,17 @@ __device__ double CalcVirSwitchGPU(double distSq, int index, double attract = rRat4 * rRat2; double repulse = pow(rRat2, gpu_n[index] * 0.5); double factor1 = rCutSq - 3.0 * rOnSq; - double factor2 = 1.0/((rCutSq - rOnSq) * (rCutSq - rOnSq) * (rCutSq - rOnSq)); + double factor2 = + 1.0 / ((rCutSq - rOnSq) * (rCutSq - rOnSq) * (rCutSq - rOnSq)); double fE = rCutSq_rijSq_Sq * factor2 * (factor1 + 2.0 * distSq); double fW = 12.0 * factor2 * rCutSq_rijSq * (rOnSq - distSq); - const double factE = ( distSq > rOnSq ? fE : 1.0); - const double factW = ( distSq > rOnSq ? fW : 0.0); + const double factE = (distSq > rOnSq ? fE : 1.0); + const double factW = (distSq > rOnSq ? fW : 0.0); - double Wij = gpu_epsilon_Cn[index] * rNeg2 * (gpu_n[index] * repulse - 6.0 * attract); + double Wij = + gpu_epsilon_Cn[index] * rNeg2 * (gpu_n[index] * repulse - 6.0 * attract); double Eij = gpu_epsilon_Cn[index] * (repulse - attract); return (Wij * factE - Eij * factW); diff --git a/src/GPU/CalculateForceCUDAKernel.cuh b/src/GPU/CalculateForceCUDAKernel.cuh index 099662f93..8820772ff 100644 --- a/src/GPU/CalculateForceCUDAKernel.cuh +++ b/src/GPU/CalculateForceCUDAKernel.cuh @@ -1,408 +1,243 @@ -/******************************************************************************* -GPU OPTIMIZED MONTE CARLO (GOMC) 2.70 -Copyright (C) 2018 GOMC Group -A copy of the GNU General Public License can be found in the COPYRIGHT.txt -along with this program, also can be found at . -********************************************************************************/ -#ifndef CALCULATE_FORCE_CUDA_KERNEL -#define CALCULATE_FORCE_CUDA_KERNEL +/****************************************************************************** +GPU OPTIMIZED MONTE CARLO (GOMC) Copyright (C) GOMC Group +A copy of the MIT License can be found in License.txt with this program or at +. +******************************************************************************/ +#ifndef CALCULATE_FORCE_CUDA_KERNEL_H +#define CALCULATE_FORCE_CUDA_KERNEL_H #ifdef GOMC_CUDA -#include -#include "XYZArray.h" #include "BoxDimensions.h" -#include "VariablesCUDA.cuh" -#include "ConstantDefinitionsCUDAKernel.cuh" #include "CalculateMinImageCUDAKernel.cuh" +#include "ConstantDefinitionsCUDAKernel.cuh" +#include "VariablesCUDA.cuh" +#include "XYZArray.h" +#include -void CallBoxForceGPU(VariablesCUDA *vars, - const std::vector &cellVector, +void CallBoxForceGPU(VariablesCUDA *vars, const std::vector &cellVector, const std::vector &cellStartIndex, - const std::vector > &neighborList, + const std::vector> &neighborList, const std::vector &mapParticleToCell, - XYZArray const &coords, - BoxDimensions const &boxAxes, + XYZArray const &coords, BoxDimensions const &boxAxes, bool electrostatic, const std::vector &particleCharge, const std::vector &particleKind, - const std::vector &particleMol, - double &REn, - double &LJEn, - double *aForcex, - double *aForcey, - double *aForcez, - double *mForcex, - double *mForcey, - double *mForcez, - int atomCount, - int molCount, - bool sc_coul, - double sc_sigma_6, - double sc_alpha, - double qqFact, - uint sc_power, + const std::vector &particleMol, double &REn, + double &LJEn, double *aForcex, double *aForcey, + double *aForcez, double *mForcex, double *mForcey, + double *mForcez, int atomCount, int molCount, bool sc_coul, + double sc_sigma_6, double sc_alpha, uint sc_power, uint const box); -void CallBoxInterForceGPU(VariablesCUDA *vars, - const std::vector &cellVector, - const std::vector &cellStartIndex, - const std::vector > &neighborList, - const std::vector &mapParticleToCell, - XYZArray const ¤tCoords, - XYZArray const ¤tCOM, - BoxDimensions const& boxAxes, - bool electrostatic, - const std::vector &particleCharge, - const std::vector &particleKind, - const std::vector &particleMol, - double &rT11, - double &rT12, - double &rT13, - double &rT22, - double &rT23, - double &rT33, - double &vT11, - double &vT12, - double &vT13, - double &vT22, - double &vT23, - double &vT33, - bool sc_coul, - double sc_sigma_6, - double sc_alpha, - uint sc_power, - uint const box); +void CallBoxInterForceGPU( + VariablesCUDA *vars, const std::vector &cellVector, + const std::vector &cellStartIndex, + const std::vector> &neighborList, + const std::vector &mapParticleToCell, XYZArray const ¤tCoords, + XYZArray const ¤tCOM, BoxDimensions const &boxAxes, + bool electrostatic, const std::vector &particleCharge, + const std::vector &particleKind, const std::vector &particleMol, + double &rT11, double &rT12, double &rT13, double &rT22, double &rT23, + double &rT33, double &vT11, double &vT12, double &vT13, double &vT22, + double &vT23, double &vT33, bool sc_coul, double sc_sigma_6, + double sc_alpha, uint sc_power, uint const box); -void CallVirialReciprocalGPU(VariablesCUDA *vars, - XYZArray const ¤tCoords, +void CallVirialReciprocalGPU(VariablesCUDA *vars, XYZArray const ¤tCoords, XYZArray const ¤tCOMDiff, const std::vector &particleCharge, - double &rT11, - double &rT12, - double &rT13, - double &rT22, - double &rT23, - double &rT33, - uint imageSize, - double constVal, - uint box); + double &rT11, double &rT12, double &rT13, + double &rT22, double &rT23, double &rT33, + uint imageSize, double constVal, uint box); -__global__ void BoxForceGPU(int *gpu_cellStartIndex, - int *gpu_cellVector, - int *gpu_neighborList, - int numberOfCells, - int atomNumber, - int *gpu_mapParticleToCell, - double *gpu_x, - double *gpu_y, - double *gpu_z, - double3 axis, - double3 halfAx, - bool electrostatic, - double *gpu_particleCharge, - int *gpu_particleKind, - int *gpu_particleMol, - double *gpu_REn, - double *gpu_LJEn, - double *gpu_sigmaSq, - double *gpu_epsilon_Cn, - double *gpu_n, - int *gpu_VDW_Kind, - int *gpu_isMartini, - int *gpu_count, - double *gpu_rCut, - double *gpu_rCutCoulomb, - double *gpu_rCutLow, - double *gpu_rOn, - double *gpu_alpha, - int *gpu_ewald, - double *gpu_diElectric_1, - int *gpu_nonOrth, - double *gpu_cell_x, - double *gpu_cell_y, - double *gpu_cell_z, - double *gpu_Invcell_x, - double *gpu_Invcell_y, - double *gpu_Invcell_z, - double *gpu_aForcex, - double *gpu_aForcey, - double *gpu_aForcez, - double *gpu_mForcex, - double *gpu_mForcey, - double *gpu_mForcez, - bool sc_coul, - double sc_sigma_6, - double sc_alpha, - double qqFact, - uint sc_power, - double *gpu_rMin, - double *gpu_rMaxSq, - double *gpu_expConst, - int *gpu_molIndex, - double *gpu_lambdaVDW, - double *gpu_lambdaCoulomb, - bool *gpu_isFraction, - int box); +__global__ void BoxForceGPU( + int *gpu_cellStartIndex, int *gpu_cellVector, int *gpu_neighborList, + int numberOfCells, int atomNumber, int *gpu_mapParticleToCell, + double *gpu_x, double *gpu_y, double *gpu_z, double3 axis, double3 halfAx, + bool electrostatic, double *gpu_particleCharge, int *gpu_particleKind, + int *gpu_particleMol, double *gpu_REn, double *gpu_LJEn, + double *gpu_sigmaSq, double *gpu_epsilon_Cn, double *gpu_n, + int *gpu_VDW_Kind, int *gpu_isMartini, int *gpu_count, double *gpu_rCut, + double *gpu_rCutCoulomb, double *gpu_rCutLow, double *gpu_rOn, + double *gpu_alpha, double *gpu_alphaSq, int *gpu_ewald, + double *gpu_diElectric_1, int *gpu_nonOrth, double *gpu_cell_x, + double *gpu_cell_y, double *gpu_cell_z, double *gpu_Invcell_x, + double *gpu_Invcell_y, double *gpu_Invcell_z, double *gpu_aForcex, + double *gpu_aForcey, double *gpu_aForcez, double *gpu_mForcex, + double *gpu_mForcey, double *gpu_mForcez, bool sc_coul, double sc_sigma_6, + double sc_alpha, uint sc_power, double *gpu_rMin, double *gpu_rMaxSq, + double *gpu_expConst, int *gpu_molIndex, double *gpu_lambdaVDW, + double *gpu_lambdaCoulomb, bool *gpu_isFraction, int box); -__global__ void BoxInterForceGPU(int *gpu_cellStartIndex, - int *gpu_cellVector, - int *gpu_neighborList, - int numberOfCells, - int atomNumber, - int *gpu_mapParticleToCell, - double *gpu_x, - double *gpu_y, - double *gpu_z, - double *gpu_comx, - double *gpu_comy, - double *gpu_comz, - double3 axis, - double3 halfAx, - bool electrostatic, - double *gpu_particleCharge, - int *gpu_particleKind, - int *gpu_particleMol, - double *gpu_rT11, - double *gpu_rT12, - double *gpu_rT13, - double *gpu_rT22, - double *gpu_rT23, - double *gpu_rT33, - double *gpu_vT11, - double *gpu_vT12, - double *gpu_vT13, - double *gpu_vT22, - double *gpu_vT23, - double *gpu_vT33, - double *gpu_sigmaSq, - double *gpu_epsilon_Cn, - double *gpu_n, - int *gpu_VDW_Kind, - int *gpu_isMartini, - int *gpu_count, - double *gpu_rCut, - double *gpu_rCutCoulomb, - double *gpu_rCutLow, - double *gpu_rOn, - double *gpu_alpha, - int *gpu_ewald, - double *gpu_diElectric_1, - double *gpu_cell_x, - double *gpu_cell_y, - double *gpu_cell_z, - double *gpu_Invcell_x, - double *gpu_Invcell_y, - double *gpu_Invcell_z, - int *gpu_nonOrth, - bool sc_coul, - double sc_sigma_6, - double sc_alpha, - uint sc_power, - double *gpu_rMin, - double *gpu_rMaxSq, - double *gpu_expConst, - int *gpu_molIndex, - double *gpu_lambdaVDW, - double *gpu_lambdaCoulomb, - bool *gpu_isFraction, - int box); +__global__ void BoxInterForceGPU( + int *gpu_cellStartIndex, int *gpu_cellVector, int *gpu_neighborList, + int numberOfCells, int atomNumber, int *gpu_mapParticleToCell, + double *gpu_x, double *gpu_y, double *gpu_z, double *gpu_comx, + double *gpu_comy, double *gpu_comz, double3 axis, double3 halfAx, + bool electrostatic, double *gpu_particleCharge, int *gpu_particleKind, + int *gpu_particleMol, double *gpu_rT11, double *gpu_rT12, double *gpu_rT13, + double *gpu_rT22, double *gpu_rT23, double *gpu_rT33, double *gpu_vT11, + double *gpu_vT12, double *gpu_vT13, double *gpu_vT22, double *gpu_vT23, + double *gpu_vT33, double *gpu_sigmaSq, double *gpu_epsilon_Cn, + double *gpu_n, int *gpu_VDW_Kind, int *gpu_isMartini, int *gpu_count, + double *gpu_rCut, double *gpu_rCutCoulomb, double *gpu_rCutLow, + double *gpu_rOn, double *gpu_alpha, double *gpu_alphaSq, int *gpu_ewald, + double *gpu_diElectric_1, double *gpu_cell_x, double *gpu_cell_y, + double *gpu_cell_z, double *gpu_Invcell_x, double *gpu_Invcell_y, + double *gpu_Invcell_z, int *gpu_nonOrth, bool sc_coul, double sc_sigma_6, + double sc_alpha, uint sc_power, double *gpu_rMin, double *gpu_rMaxSq, + double *gpu_expConst, int *gpu_molIndex, double *gpu_lambdaVDW, + double *gpu_lambdaCoulomb, bool *gpu_isFraction, int box); -__global__ void VirialReciprocalGPU(double *gpu_x, - double *gpu_y, - double *gpu_z, - double *gpu_comDx, - double *gpu_comDy, - double *gpu_comDz, - double *gpu_kxRef, - double *gpu_kyRef, - double *gpu_kzRef, - double *gpu_prefactRef, - double *gpu_hsqrRef, - double *gpu_sumRref, - double *gpu_sumIref, - double *gpu_particleCharge, - double *gpu_rT11, - double *gpu_rT12, - double *gpu_rT13, - double *gpu_rT22, - double *gpu_rT23, - double *gpu_rT33, - double constVal, - uint imageSize, - uint atomNumber); +__global__ void VirialReciprocalGPU( + double *gpu_x, double *gpu_y, double *gpu_z, double *gpu_comDx, + double *gpu_comDy, double *gpu_comDz, double *gpu_kxRef, double *gpu_kyRef, + double *gpu_kzRef, double *gpu_prefactRef, double *gpu_hsqrRef, + double *gpu_sumRref, double *gpu_sumIref, double *gpu_particleCharge, + double *gpu_rT11, double *gpu_rT12, double *gpu_rT13, double *gpu_rT22, + double *gpu_rT23, double *gpu_rT33, double constVal, uint imageSize, + uint atomNumber); -__device__ double CalcEnForceGPU(double distSq, int kind1, int kind2, - double *gpu_sigmaSq, - double *gpu_n, - double *gpu_epsilon_Cn, - double gpu_rCut, - double gpu_rOn, - int gpu_isMartini, - int gpu_VDW_Kind, - int gpu_count, - double gpu_lambdaVDW, - double sc_sigma_6, - double sc_alpha, - uint sc_power, - double *gpu_rMin, - double *gpu_rMaxSq, - double *gpu_expConst); +__device__ double +CalcEnForceGPU(double distSq, int kind1, int kind2, double *gpu_sigmaSq, + double *gpu_n, double *gpu_epsilon_Cn, double gpu_rCut, + double gpu_rOn, int gpu_isMartini, int gpu_VDW_Kind, + int gpu_count, double gpu_lambdaVDW, double sc_sigma_6, + double sc_alpha, uint sc_power, double *gpu_rMin, + double *gpu_rMaxSq, double *gpu_expConst); -//ElectroStatic Calculation +// ElectroStatic Calculation //**************************************************************// __device__ double CalcCoulombVirParticleGPU(double distSq, double qi_qj, - int gpu_ewald, double gpu_alpha, - int index, double gpu_sigmaSq, - bool sc_coul, double sc_sigma_6, - double sc_alpha, uint sc_power, - double gpu_lambdaCoulomb); + int gpu_ewald, double gpu_alpha, + double gpu_alphaSq, int index, + double gpu_sigmaSq, bool sc_coul, + double sc_sigma_6, double sc_alpha, + uint sc_power, + double gpu_lambdaCoulomb); __device__ double CalcCoulombVirParticleGPU(double distSq, double qi_qj, - int gpu_ewald, double gpu_alpha); + int gpu_ewald, double gpu_alpha, + double gpu_alphaSq); __device__ double CalcCoulombVirShiftGPU(double distSq, double qi_qj, - int gpu_ewald, double gpu_alpha, - int index, double gpu_sigmaSq, - bool sc_coul, double sc_sigma_6, - double sc_alpha, uint sc_power, - double gpu_lambdaCoulomb); + int gpu_ewald, double gpu_alpha, + double gpu_alphaSq, int index, + double gpu_sigmaSq, bool sc_coul, + double sc_sigma_6, double sc_alpha, + uint sc_power, + double gpu_lambdaCoulomb); __device__ double CalcCoulombVirShiftGPU(double distSq, double qi_qj, - int gpu_ewald, double gpu_alpha); + int gpu_ewald, double gpu_alpha, + double gpu_alphaSq); +__device__ double +CalcCoulombVirExp6GPU(double distSq, double qi_qj, int gpu_ewald, + double gpu_alpha, double gpu_alphaSq, int index, + double gpu_sigmaSq, bool sc_coul, double sc_sigma_6, + double sc_alpha, uint sc_power, double gpu_lambdaCoulomb); __device__ double CalcCoulombVirExp6GPU(double distSq, double qi_qj, int gpu_ewald, double gpu_alpha, - int index, double gpu_sigmaSq, - bool sc_coul, double sc_sigma_6, - double sc_alpha, uint sc_power, - double gpu_lambdaCoulomb); -__device__ double CalcCoulombVirExp6GPU(double distSq, double qi_qj, - int gpu_ewald, double gpu_alpha); -__device__ double CalcCoulombVirSwitchMartiniGPU(double distSq, double qi_qj, - int gpu_ewald, - double gpu_alpha, - double gpu_rCut, - double gpu_diElectric_1, - int index, - double gpu_sigmaSq, - bool sc_coul, - double sc_sigma_6, - double sc_alpha, - uint sc_power, - double gpu_lambdaCoulomb); -__device__ double CalcCoulombVirSwitchMartiniGPU(double distSq, double qi_qj, - int gpu_ewald, - double gpu_alpha, - double gpu_rCut, - double gpu_diElectric_1); + double gpu_alphaSq); +__device__ double CalcCoulombVirSwitchMartiniGPU( + double distSq, double qi_qj, int gpu_ewald, double gpu_alpha, + double gpu_alphaSq, double gpu_rCut, double gpu_diElectric_1, int index, + double gpu_sigmaSq, bool sc_coul, double sc_sigma_6, double sc_alpha, + uint sc_power, double gpu_lambdaCoulomb); +__device__ double +CalcCoulombVirSwitchMartiniGPU(double distSq, double qi_qj, int gpu_ewald, + double gpu_alpha, double gpu_alphaSq, + double gpu_rCut, double gpu_diElectric_1); __device__ double CalcCoulombVirSwitchGPU(double distSq, double qi_qj, - int gpu_ewald, double gpu_alpha, - double gpu_rCut, int index, - double gpu_sigmaSq, bool sc_coul, - double sc_sigma_6, double sc_alpha, - uint sc_power, - double gpu_lambdaCoulomb); + int gpu_ewald, double gpu_alpha, + double gpu_alphaSq, double gpu_rCut, + int index, double gpu_sigmaSq, + bool sc_coul, double sc_sigma_6, + double sc_alpha, uint sc_power, + double gpu_lambdaCoulomb); __device__ double CalcCoulombVirSwitchGPU(double distSq, double qi_qj, - int gpu_ewald, double gpu_alpha, - double gpu_rCut); + int gpu_ewald, double gpu_alpha, + double gpu_alphaSq, double gpu_rCut); -//VDW Calculation +// VDW Calculation //*****************************************************************// __device__ double CalcVirParticleGPU(double distSq, int index, double gpu_sigmaSq, double *gpu_n, - double *gpu_epsilon_Cn, - double sc_sigma_6, + double *gpu_epsilon_Cn, double sc_sigma_6, double sc_alpha, uint sc_power, double gpu_lambdaVDW); __device__ double CalcVirParticleGPU(double distSq, int index, double gpu_sigmaSq, double *gpu_n, double *gpu_epsilon_Cn); -__device__ double CalcVirShiftGPU(double distSq, int index, - double gpu_sigmaSq, double *gpu_n, - double *gpu_epsilon_Cn, +__device__ double CalcVirShiftGPU(double distSq, int index, double gpu_sigmaSq, + double *gpu_n, double *gpu_epsilon_Cn, double sc_sigma_6, double sc_alpha, - uint sc_power, - double gpu_lambdaVDW); -__device__ double CalcVirShiftGPU(double distSq, int index, - double gpu_sigmaSq, double *gpu_n, - double *gpu_epsilon_Cn); -__device__ double CalcVirExp6GPU(double distSq, int index, - double gpu_sigmaSq, double *gpu_n, - double *gpu_rMin, double *gpu_rMaxSq, - double *gpu_expConst, + uint sc_power, double gpu_lambdaVDW); +__device__ double CalcVirShiftGPU(double distSq, int index, double gpu_sigmaSq, + double *gpu_n, double *gpu_epsilon_Cn); +__device__ double CalcVirExp6GPU(double distSq, int index, double gpu_sigmaSq, + double *gpu_n, double *gpu_rMin, + double *gpu_rMaxSq, double *gpu_expConst, double sc_sigma_6, double sc_alpha, - uint sc_power, - double gpu_lambdaVDW); + uint sc_power, double gpu_lambdaVDW); __device__ double CalcVirExp6GPU(double distSq, int index, double *gpu_n, double *gpu_rMin, double *gpu_expConst); __device__ double CalcVirSwitchMartiniGPU(double distSq, int index, - double gpu_sigmaSq, double *gpu_n, - double *gpu_epsilon_Cn, - double gpu_rCut, double rOn, - double sc_sigma_6, double sc_alpha, - uint sc_power, - double gpu_lambdaVDW); + double gpu_sigmaSq, double *gpu_n, + double *gpu_epsilon_Cn, + double gpu_rCut, double rOn, + double sc_sigma_6, double sc_alpha, + uint sc_power, double gpu_lambdaVDW); __device__ double CalcVirSwitchMartiniGPU(double distSq, int index, - double gpu_sigmaSq, double *gpu_n, - double *gpu_epsilon_Cn, - double gpu_rCut, double rOn); -__device__ double CalcVirSwitchGPU(double distSq, int index, - double gpu_sigmaSq, double *gpu_epsilon_Cn, - double *gpu_n, double gpu_rCut, - double gpu_rOn, + double gpu_sigmaSq, double *gpu_n, + double *gpu_epsilon_Cn, + double gpu_rCut, double rOn); +__device__ double CalcVirSwitchGPU(double distSq, int index, double gpu_sigmaSq, + double *gpu_epsilon_Cn, double *gpu_n, + double gpu_rCut, double gpu_rOn, double sc_sigma_6, double sc_alpha, uint sc_power, double gpu_lambdaVDW); -__device__ double CalcVirSwitchGPU(double distSq, int index, - double gpu_sigmaSq, double *gpu_epsilon_Cn, - double *gpu_n, double gpu_rCut, - double gpu_rOn); - +__device__ double CalcVirSwitchGPU(double distSq, int index, double gpu_sigmaSq, + double *gpu_epsilon_Cn, double *gpu_n, + double gpu_rCut, double gpu_rOn); // Have to move the implementation for some functions here // since CUDA doesn't allow __global__ to call __device__ // from different files // Wanted to call CalcCoulombForceGPU() from CalculateEnergyCUDAKernel.cu file -__device__ inline double CalcCoulombForceGPU(double distSq, double qi_qj, - int gpu_VDW_Kind, int gpu_ewald, - int gpu_isMartini, - double gpu_alpha, - double gpu_rCutCoulomb, - double gpu_diElectric_1, - double *gpu_sigmaSq, - bool sc_coul, - double sc_sigma_6, - double sc_alpha, - uint sc_power, - double gpu_lambdaCoulomb, - int gpu_count, int kind1, - int kind2) -{ - if((gpu_rCutCoulomb * gpu_rCutCoulomb) < distSq) { +__device__ inline double CalcCoulombForceGPU( + double distSq, double qi_qj, int gpu_VDW_Kind, int gpu_ewald, + int gpu_isMartini, double gpu_alpha, double gpu_alphaSq, + double gpu_rCutCoulomb, double gpu_diElectric_1, double *gpu_sigmaSq, + bool sc_coul, double sc_sigma_6, double sc_alpha, uint sc_power, + double gpu_lambdaCoulomb, int gpu_count, int kind1, int kind2) { + if ((gpu_rCutCoulomb * gpu_rCutCoulomb) < distSq) { return 0.0; } int index = FlatIndexGPU(kind1, kind2, gpu_count); - if(gpu_VDW_Kind == GPU_VDW_STD_KIND) { - return CalcCoulombVirParticleGPU(distSq, qi_qj, gpu_ewald, gpu_alpha, index, - gpu_sigmaSq[index], sc_coul, sc_sigma_6, sc_alpha, - sc_power, gpu_lambdaCoulomb); - } else if(gpu_VDW_Kind == GPU_VDW_SHIFT_KIND) { - return CalcCoulombVirShiftGPU(distSq, qi_qj, gpu_ewald, gpu_alpha, index, - gpu_sigmaSq[index], sc_coul, sc_sigma_6, sc_alpha, - sc_power, gpu_lambdaCoulomb); - } else if(gpu_VDW_Kind == GPU_VDW_EXP6_KIND) { - return CalcCoulombVirExp6GPU(distSq, qi_qj, gpu_ewald, gpu_alpha, index, - gpu_sigmaSq[index], sc_coul, sc_sigma_6, sc_alpha, - sc_power, gpu_lambdaCoulomb); - } else if(gpu_VDW_Kind == GPU_VDW_SWITCH_KIND && gpu_isMartini) { - return CalcCoulombVirSwitchMartiniGPU(distSq, qi_qj, gpu_ewald, gpu_alpha, - gpu_rCutCoulomb, gpu_diElectric_1, - index, gpu_sigmaSq[index], sc_coul, - sc_sigma_6, sc_alpha, sc_power, - gpu_lambdaCoulomb); + if (gpu_VDW_Kind == GPU_VDW_STD_KIND) { + return CalcCoulombVirParticleGPU(distSq, qi_qj, gpu_ewald, gpu_alpha, + gpu_alphaSq, index, gpu_sigmaSq[index], + sc_coul, sc_sigma_6, sc_alpha, sc_power, + gpu_lambdaCoulomb); + } else if (gpu_VDW_Kind == GPU_VDW_SHIFT_KIND) { + return CalcCoulombVirShiftGPU(distSq, qi_qj, gpu_ewald, gpu_alpha, + gpu_alphaSq, index, gpu_sigmaSq[index], + sc_coul, sc_sigma_6, sc_alpha, sc_power, + gpu_lambdaCoulomb); + } else if (gpu_VDW_Kind == GPU_VDW_EXP6_KIND) { + return CalcCoulombVirExp6GPU(distSq, qi_qj, gpu_ewald, gpu_alpha, + gpu_alphaSq, index, gpu_sigmaSq[index], + sc_coul, sc_sigma_6, sc_alpha, sc_power, + gpu_lambdaCoulomb); + } else if (gpu_VDW_Kind == GPU_VDW_SWITCH_KIND && gpu_isMartini) { + return CalcCoulombVirSwitchMartiniGPU( + distSq, qi_qj, gpu_ewald, gpu_alpha, gpu_alphaSq, gpu_rCutCoulomb, + gpu_diElectric_1, index, gpu_sigmaSq[index], sc_coul, sc_sigma_6, + sc_alpha, sc_power, gpu_lambdaCoulomb); } else return CalcCoulombVirSwitchGPU(distSq, qi_qj, gpu_ewald, gpu_alpha, - gpu_rCutCoulomb, index, gpu_sigmaSq[index], sc_coul, - sc_sigma_6, sc_alpha, sc_power, - gpu_lambdaCoulomb); + gpu_alphaSq, gpu_rCutCoulomb, index, + gpu_sigmaSq[index], sc_coul, sc_sigma_6, + sc_alpha, sc_power, gpu_lambdaCoulomb); } - #endif /*GOMC_CUDA*/ -#endif /*CALCULATE_FORCE_CUDA_KERNEL*/ +#endif /*CALCULATE_FORCE_CUDA_KERNEL_H*/ diff --git a/src/GPU/CalculateMinImageCUDAKernel.cuh b/src/GPU/CalculateMinImageCUDAKernel.cuh index 4b17a4202..20d298de4 100644 --- a/src/GPU/CalculateMinImageCUDAKernel.cuh +++ b/src/GPU/CalculateMinImageCUDAKernel.cuh @@ -1,60 +1,64 @@ -/******************************************************************************* -GPU OPTIMIZED MONTE CARLO (GOMC) 2.70 -Copyright (C) 2018 GOMC Group -A copy of the GNU General Public License can be found in the COPYRIGHT.txt -along with this program, also can be found at . -********************************************************************************/ -#pragma once +/****************************************************************************** +GPU OPTIMIZED MONTE CARLO (GOMC) Copyright (C) GOMC Group +A copy of the MIT License can be found in License.txt with this program or at +. +******************************************************************************/ +#ifndef CALCULATE_MIN_IMAGE_CUDA_KERNEL_H +#define CALCULATE_MIN_IMAGE_CUDA_KERNEL_H + #ifdef GOMC_CUDA +#include "ConstantDefinitionsCUDAKernel.cuh" #include #include -#include "ConstantDefinitionsCUDAKernel.cuh" -__device__ inline double3 Difference(const double *x, const double *y, const double *z, - uint i, uint j) -{ +__device__ inline double3 Difference3(const double *x, const double *y, + const double *z, uint i, uint j) { return make_double3(x[i] - x[j], y[i] - y[j], z[i] - z[j]); } __device__ inline void TransformSlantGPU(double3 &dist, const double3 &slant, - const double *gpu_cell_x, const double *gpu_cell_y, - const double *gpu_cell_z) -{ - dist.x = slant.x * gpu_cell_x[0] + slant.y * gpu_cell_x[1] + slant.z * gpu_cell_x[2]; - dist.y = slant.x * gpu_cell_y[0] + slant.y * gpu_cell_y[1] + slant.z * gpu_cell_y[2]; - dist.z = slant.x * gpu_cell_z[0] + slant.y * gpu_cell_z[1] + slant.z * gpu_cell_z[2]; + const double *gpu_cell_x, + const double *gpu_cell_y, + const double *gpu_cell_z) { + dist.x = slant.x * gpu_cell_x[0] + slant.y * gpu_cell_x[1] + + slant.z * gpu_cell_x[2]; + dist.y = slant.x * gpu_cell_y[0] + slant.y * gpu_cell_y[1] + + slant.z * gpu_cell_y[2]; + dist.z = slant.x * gpu_cell_z[0] + slant.y * gpu_cell_z[1] + + slant.z * gpu_cell_z[2]; } __device__ inline void TransformUnSlantGPU(double3 &dist, const double3 &slant, - const double *gpu_Invcell_x, const double *gpu_Invcell_y, - const double *gpu_Invcell_z) -{ - dist.x = slant.x * gpu_Invcell_x[0] + slant.y * gpu_Invcell_x[1] + slant.z * gpu_Invcell_x[2]; - dist.y = slant.x * gpu_Invcell_y[0] + slant.y * gpu_Invcell_y[1] + slant.z * gpu_Invcell_y[2]; - dist.z = slant.x * gpu_Invcell_z[0] + slant.y * gpu_Invcell_z[1] + slant.z * gpu_Invcell_z[2]; + const double *gpu_Invcell_x, + const double *gpu_Invcell_y, + const double *gpu_Invcell_z) { + dist.x = slant.x * gpu_Invcell_x[0] + slant.y * gpu_Invcell_x[1] + + slant.z * gpu_Invcell_x[2]; + dist.y = slant.x * gpu_Invcell_y[0] + slant.y * gpu_Invcell_y[1] + + slant.z * gpu_Invcell_y[2]; + dist.z = slant.x * gpu_Invcell_z[0] + slant.y * gpu_Invcell_z[1] + + slant.z * gpu_Invcell_z[2]; } -__device__ inline void WrapPBC(double &v, const double &ax) -{ - if(v >= ax) +__device__ inline void WrapPBC(double &v, const double &ax) { + if (v >= ax) v -= ax; - else if(v < 0) + else if (v < 0) v += ax; } -__device__ inline void WrapPBC3(double3 &v, const double3 &ax) -{ +__device__ inline void WrapPBC3(double3 &v, const double3 &ax) { WrapPBC(v.x, ax.x); WrapPBC(v.y, ax.y); WrapPBC(v.z, ax.z); } -__device__ inline void WrapPBCNonOrth3(double3 &v, const double3 &ax, - const double *gpu_cell_x, const double *gpu_cell_y, - const double *gpu_cell_z, const double *gpu_Invcell_x, - const double *gpu_Invcell_y, const double *gpu_Invcell_z) -{ +__device__ inline void +WrapPBCNonOrth3(double3 &v, const double3 &ax, const double *gpu_cell_x, + const double *gpu_cell_y, const double *gpu_cell_z, + const double *gpu_Invcell_x, const double *gpu_Invcell_y, + const double *gpu_Invcell_z) { double3 t; TransformUnSlantGPU(t, v, gpu_Invcell_x, gpu_Invcell_y, gpu_Invcell_z); WrapPBC(t.x, ax.x); @@ -63,31 +67,29 @@ __device__ inline void WrapPBCNonOrth3(double3 &v, const double3 &ax, TransformSlantGPU(v, t, gpu_cell_x, gpu_cell_y, gpu_cell_z); } -__device__ inline void UnwrapPBC(double &v, const double &ref, const double &ax, - const double &halfax) -{ - if(abs(ref - v) > halfax) { - if(ref < halfax) +__device__ inline void UnwrapPBC(double &v, const double &ref, const double &ax, + const double &halfax) { + if (std::fabs(ref - v) > halfax) { + if (ref < halfax) v -= ax; else v += ax; } } -__device__ inline void UnwrapPBC3(double3 &v, const double3 &ref, const double3 &ax, - const double3 &halfax) -{ +__device__ inline void UnwrapPBC3(double3 &v, const double3 &ref, + const double3 &ax, const double3 &halfax) { UnwrapPBC(v.x, ref.x, ax.x, halfax.x); UnwrapPBC(v.y, ref.y, ax.y, halfax.y); UnwrapPBC(v.z, ref.z, ax.z, halfax.z); } -__device__ inline void UnwrapPBCNonOrth3(double3 &v, const double3 &ref, const double3 &ax, - const double3 &halfax, - const double *gpu_cell_x, const double *gpu_cell_y, - const double *gpu_cell_z, const double *gpu_Invcell_x, - const double *gpu_Invcell_y, const double *gpu_Invcell_z) -{ +__device__ inline void +UnwrapPBCNonOrth3(double3 &v, const double3 &ref, const double3 &ax, + const double3 &halfax, const double *gpu_cell_x, + const double *gpu_cell_y, const double *gpu_cell_z, + const double *gpu_Invcell_x, const double *gpu_Invcell_y, + const double *gpu_Invcell_z) { double3 t, tref; TransformUnSlantGPU(t, v, gpu_Invcell_x, gpu_Invcell_y, gpu_Invcell_z); TransformUnSlantGPU(tref, ref, gpu_Invcell_x, gpu_Invcell_y, gpu_Invcell_z); @@ -97,8 +99,8 @@ __device__ inline void UnwrapPBCNonOrth3(double3 &v, const double3 &ref, const d TransformSlantGPU(v, t, gpu_cell_x, gpu_cell_y, gpu_cell_z); } -__device__ inline double MinImageSignedGPU(double raw, const double ax, const double halfAx) -{ +__device__ inline double MinImageSignedGPU(double raw, const double ax, + const double halfAx) { if (raw > halfAx) raw -= ax; else if (raw < -halfAx) @@ -106,19 +108,19 @@ __device__ inline double MinImageSignedGPU(double raw, const double ax, const do return raw; } -__device__ inline double3 MinImageGPU(double3 rawVec, const double3 axis, const double3 halfAx) -{ +__device__ inline double3 MinImageGPU(double3 rawVec, const double3 axis, + const double3 halfAx) { rawVec.x = MinImageSignedGPU(rawVec.x, axis.x, halfAx.x); rawVec.y = MinImageSignedGPU(rawVec.y, axis.y, halfAx.y); rawVec.z = MinImageSignedGPU(rawVec.z, axis.z, halfAx.z); return rawVec; } -__device__ inline double3 MinImageNonOrthGPU(double3 rawVec, const double3 &axis, const double3 &halfAx, - const double *gpu_cell_x, const double *gpu_cell_y, - const double *gpu_cell_z, const double *gpu_Invcell_x, - const double *gpu_Invcell_y, const double *gpu_Invcell_z) -{ +__device__ inline double3 +MinImageNonOrthGPU(double3 rawVec, const double3 &axis, const double3 &halfAx, + const double *gpu_cell_x, const double *gpu_cell_y, + const double *gpu_cell_z, const double *gpu_Invcell_x, + const double *gpu_Invcell_y, const double *gpu_Invcell_z) { double3 t; TransformUnSlantGPU(t, rawVec, gpu_Invcell_x, gpu_Invcell_y, gpu_Invcell_z); t = MinImageGPU(t, axis, halfAx); @@ -126,29 +128,31 @@ __device__ inline double3 MinImageNonOrthGPU(double3 rawVec, const double3 &axis return rawVec; } - -__device__ inline void DeviceInRcut(double &distSq, double3 &dist, const double *gpu_x, - const double *gpu_y, const double *gpu_z, int particleID, int otherParticle, double axx, - double axy, double axz, int gpu_nonOrth, double *gpu_cell_x, double *gpu_cell_y, - double *gpu_cell_z, double *gpu_Invcell_x, double *gpu_Invcell_y, double *gpu_Invcell_z) -{ +__device__ inline void +DeviceInRcut(double &distSq, double3 &dist, const double *gpu_x, + const double *gpu_y, const double *gpu_z, int particleID, + int otherParticle, double axx, double axy, double axz, + int gpu_nonOrth, double *gpu_cell_x, double *gpu_cell_y, + double *gpu_cell_z, double *gpu_Invcell_x, double *gpu_Invcell_y, + double *gpu_Invcell_z) { // calculate distance double3 axes, halfAx; dist.x = gpu_x[particleID] - gpu_x[otherParticle]; dist.y = gpu_y[particleID] - gpu_y[otherParticle]; dist.z = gpu_z[particleID] - gpu_z[otherParticle]; - + axes.x = axx; halfAx.x = axx * 0.5; axes.y = axy; halfAx.y = axy * 0.5; axes.z = axz; halfAx.z = axz * 0.5; - + // minimum image - if(gpu_nonOrth) { - dist = MinImageNonOrthGPU(dist, axes, halfAx, gpu_cell_x, gpu_cell_y, gpu_cell_z, - gpu_Invcell_x, gpu_Invcell_y, gpu_Invcell_z); + if (gpu_nonOrth) { + dist = MinImageNonOrthGPU(dist, axes, halfAx, gpu_cell_x, gpu_cell_y, + gpu_cell_z, gpu_Invcell_x, gpu_Invcell_y, + gpu_Invcell_z); } else { dist = MinImageGPU(dist, axes, halfAx); } @@ -157,19 +161,20 @@ __device__ inline void DeviceInRcut(double &distSq, double3 &dist, const double } // Call by calculate energy whether it is in rCut -__device__ inline bool InRcutGPU(double &distSq, const double *x, const double *y, const double *z, - uint i, uint j, const double3 &axis, const double3 &halfAx, - double gpu_rCut, int gpu_nonOrth, - const double *gpu_cell_x, const double *gpu_cell_y, - const double *gpu_cell_z, const double *gpu_Invcell_x, - const double *gpu_Invcell_y, const double *gpu_Invcell_z) -{ +__device__ inline bool +InRcutGPU(double &distSq, const double *x, const double *y, const double *z, + uint i, uint j, const double3 &axis, const double3 &halfAx, + double gpu_rCut, int gpu_nonOrth, const double *gpu_cell_x, + const double *gpu_cell_y, const double *gpu_cell_z, + const double *gpu_Invcell_x, const double *gpu_Invcell_y, + const double *gpu_Invcell_z) { double3 dist; - dist = Difference(x, y, z, i, j); + dist = Difference3(x, y, z, i, j); // Do a binary print here of dist - if(gpu_nonOrth) { - dist = MinImageNonOrthGPU(dist, axis, halfAx, gpu_cell_x, gpu_cell_y, gpu_cell_z, - gpu_Invcell_x, gpu_Invcell_y, gpu_Invcell_z); + if (gpu_nonOrth) { + dist = MinImageNonOrthGPU(dist, axis, halfAx, gpu_cell_x, gpu_cell_y, + gpu_cell_z, gpu_Invcell_x, gpu_Invcell_y, + gpu_Invcell_z); } else { dist = MinImageGPU(dist, axis, halfAx); } @@ -180,18 +185,18 @@ __device__ inline bool InRcutGPU(double &distSq, const double *x, const double * } // Call by force calculate to return the distance and virial component -__device__ inline bool InRcutGPU(double &distSq, double3 &dist, - const double *x, const double *y, const double *z, - uint i, uint j, const double3 &axis, const double3 &halfAx, - double gpu_rCut, int gpu_nonOrth, - const double *gpu_cell_x, const double *gpu_cell_y, - const double *gpu_cell_z, const double *gpu_Invcell_x, - const double *gpu_Invcell_y, const double *gpu_Invcell_z) -{ - dist = Difference(x, y, z, i, j); - if(gpu_nonOrth) { - dist = MinImageNonOrthGPU(dist, axis, halfAx, gpu_cell_x, gpu_cell_y, gpu_cell_z, - gpu_Invcell_x, gpu_Invcell_y, gpu_Invcell_z); +__device__ inline bool +InRcutGPU(double &distSq, double3 &dist, const double *x, const double *y, + const double *z, uint i, uint j, const double3 &axis, + const double3 &halfAx, double gpu_rCut, int gpu_nonOrth, + const double *gpu_cell_x, const double *gpu_cell_y, + const double *gpu_cell_z, const double *gpu_Invcell_x, + const double *gpu_Invcell_y, const double *gpu_Invcell_z) { + dist = Difference3(x, y, z, i, j); + if (gpu_nonOrth) { + dist = MinImageNonOrthGPU(dist, axis, halfAx, gpu_cell_x, gpu_cell_y, + gpu_cell_z, gpu_Invcell_x, gpu_Invcell_y, + gpu_Invcell_z); } else { dist = MinImageGPU(dist, axis, halfAx); } @@ -201,56 +206,54 @@ __device__ inline bool InRcutGPU(double &distSq, double3 &dist, return ((gpu_rCut * gpu_rCut) > distSq); } -__device__ inline int FlatIndexGPU(int i, int j, int gpu_count) -{ +__device__ inline int FlatIndexGPU(int i, int j, int gpu_count) { return i + j * gpu_count; } __device__ inline double DotProductGPU(double kx, double ky, double kz, - double x, double y, double z) -{ + double x, double y, double z) { return (kx * x + ky * y + kz * z); } -__device__ inline double DeviceGetLambdaVDW(int molA, int molB, - int box, const bool *gpu_isFraction, const int *gpu_molIndex, - const double *gpu_lambdaVDW) -{ +__device__ inline double DeviceGetLambdaVDW(int molA, int molB, int box, + const bool *gpu_isFraction, + const int *gpu_molIndex, + const double *gpu_lambdaVDW) { double lambda = 1.0; - if(gpu_isFraction[box]) { - if(gpu_molIndex[box] == molA) { + if (gpu_isFraction[box]) { + if (gpu_molIndex[box] == molA) { lambda *= gpu_lambdaVDW[box]; } - if(gpu_molIndex[box] == molB) { + if (gpu_molIndex[box] == molB) { lambda *= gpu_lambdaVDW[box]; } } return lambda; } -__device__ inline double DeviceGetLambdaCoulomb(int molA, int molB, - int box, const bool *gpu_isFraction, const int *gpu_molIndex, - const double *gpu_lambdaCoulomb) -{ +__device__ inline double +DeviceGetLambdaCoulomb(int molA, int molB, int box, const bool *gpu_isFraction, + const int *gpu_molIndex, + const double *gpu_lambdaCoulomb) { double lambda = 1.0; - if(gpu_isFraction[box]) { - if(gpu_molIndex[box] == molA) { + if (gpu_isFraction[box]) { + if (gpu_molIndex[box] == molA) { lambda *= gpu_lambdaCoulomb[box]; } - if(gpu_molIndex[box] == molB) { + if (gpu_molIndex[box] == molB) { lambda *= gpu_lambdaCoulomb[box]; } } return lambda; } -__device__ inline double DeviceGetLambdaCoulomb(int mol, int box, - const bool *gpu_isFraction, const int *gpu_molIndex, - const double *gpu_lambdaCoulomb) -{ +__device__ inline double +DeviceGetLambdaCoulomb(int mol, int box, const bool *gpu_isFraction, + const int *gpu_molIndex, + const double *gpu_lambdaCoulomb) { double lambda = 1.0; - if(gpu_isFraction[box]) { - if(gpu_molIndex[box] == mol) { + if (gpu_isFraction[box]) { + if (gpu_molIndex[box] == mol) { lambda = gpu_lambdaCoulomb[box]; } } @@ -259,11 +262,9 @@ __device__ inline double DeviceGetLambdaCoulomb(int mol, int box, // Add atomic operations for GPUs that do not support it // atomicAdd and atomicSub only support double for Compute Capability >= 6.0 -#if !defined(__CUDA_ARCH__) || __CUDA_ARCH__ >= 600 -#else -static __inline__ __device__ double atomicAdd(double *address, double val) -{ - unsigned long long int* address_as_ull = (unsigned long long int*)address; +#if defined(__CUDA_ARCH__) && __CUDA_ARCH__ < 600 +static __inline__ __device__ double atomicAdd(double *address, double val) { + unsigned long long int *address_as_ull = (unsigned long long int *)address; unsigned long long int old = *address_as_ull, assumed; if (val == 0.0) return __longlong_as_double(old); @@ -277,3 +278,4 @@ static __inline__ __device__ double atomicAdd(double *address, double val) #endif #endif /*GOMC_CUDA*/ +#endif /*CALCULATE_MIN_IMAGE_CUDA_KERNEL_H*/ diff --git a/src/GPU/ConstantDefinitionsCUDAKernel.cu b/src/GPU/ConstantDefinitionsCUDAKernel.cu index 727f04bf3..a234b88d1 100644 --- a/src/GPU/ConstantDefinitionsCUDAKernel.cu +++ b/src/GPU/ConstantDefinitionsCUDAKernel.cu @@ -1,21 +1,21 @@ -/******************************************************************************* -GPU OPTIMIZED MONTE CARLO (GOMC) 2.70 -Copyright (C) 2018 GOMC Group -A copy of the GNU General Public License can be found in the COPYRIGHT.txt -along with this program, also can be found at . -********************************************************************************/ +/****************************************************************************** +GPU OPTIMIZED MONTE CARLO (GOMC) Copyright (C) GOMC Group +A copy of the MIT License can be found in License.txt with this program or at +. +******************************************************************************/ #ifdef GOMC_CUDA #include #include -#include "GeomLib.h" -#include "ConstantDefinitionsCUDAKernel.cuh" -#include "CUDAMemoryManager.cuh" -#include #include +#include + +#include "CUDAMemoryManager.cuh" +#include "ConstantDefinitionsCUDAKernel.cuh" +#include "GeomLib.h" + void UpdateGPULambda(VariablesCUDA *vars, int *molIndex, double *lambdaVDW, - double *lambdaCoulomb, bool *isFraction) -{ + double *lambdaCoulomb, bool *isFraction) { // copy lambda data cudaMemcpy(vars->gpu_molIndex, molIndex, BOX_TOTAL * sizeof(int), cudaMemcpyHostToDevice); @@ -28,51 +28,57 @@ void UpdateGPULambda(VariablesCUDA *vars, int *molIndex, double *lambdaVDW, } void InitGPUForceField(VariablesCUDA &vars, double const *sigmaSq, - double const *epsilon_Cn, - double const *n, int VDW_Kind, int isMartini, - int count, double Rcut, double const *rCutCoulomb, + double const *epsilon_Cn, double const *n, int VDW_Kind, + int isMartini, int count, double Rcut, double RcutSq, + double const *rCutCoulomb, double const *rCutCoulombSq, double RcutLow, double Ron, double const *alpha, - int ewald, double diElectric_1) -{ + double const *alphaSq, int ewald, double diElectric_1) { int countSq = count * count; - CUMALLOC((void**) &vars.gpu_sigmaSq, countSq * sizeof(double)); - CUMALLOC((void**) &vars.gpu_epsilon_Cn, countSq * sizeof(double)); - CUMALLOC((void**) &vars.gpu_n, countSq * sizeof(double)); - CUMALLOC((void**) &vars.gpu_VDW_Kind, sizeof(int)); - CUMALLOC((void**) &vars.gpu_isMartini, sizeof(int)); - CUMALLOC((void**) &vars.gpu_count, sizeof(int)); - CUMALLOC((void**) &vars.gpu_rCut, sizeof(double)); - CUMALLOC((void**) &vars.gpu_rCutCoulomb, BOX_TOTAL * sizeof(double)); - CUMALLOC((void**) &vars.gpu_rCutLow, sizeof(double)); - CUMALLOC((void**) &vars.gpu_rOn, sizeof(double)); - CUMALLOC((void**) &vars.gpu_alpha, BOX_TOTAL * sizeof(double)); - CUMALLOC((void**) &vars.gpu_ewald, sizeof(int)); - CUMALLOC((void**) &vars.gpu_diElectric_1, sizeof(double)); - - // allocate gpu memory for lambda variables - CUMALLOC((void**) &vars.gpu_molIndex, (int)BOX_TOTAL * sizeof(int)); - CUMALLOC((void**) &vars.gpu_lambdaVDW, (int)BOX_TOTAL * sizeof(double)); - CUMALLOC((void**) &vars.gpu_lambdaCoulomb, (int)BOX_TOTAL * sizeof(double)); - CUMALLOC((void**) &vars.gpu_isFraction, (int)BOX_TOTAL * sizeof(bool)); + CUMALLOC((void **)&vars.gpu_sigmaSq, countSq * sizeof(double)); + CUMALLOC((void **)&vars.gpu_epsilon_Cn, countSq * sizeof(double)); + CUMALLOC((void **)&vars.gpu_n, countSq * sizeof(double)); + CUMALLOC((void **)&vars.gpu_VDW_Kind, sizeof(int)); + CUMALLOC((void **)&vars.gpu_isMartini, sizeof(int)); + CUMALLOC((void **)&vars.gpu_count, sizeof(int)); + CUMALLOC((void **)&vars.gpu_rCut, sizeof(double)); + CUMALLOC((void **)&vars.gpu_rCutSq, sizeof(double)); + CUMALLOC((void **)&vars.gpu_rCutCoulomb, BOX_TOTAL * sizeof(double)); + CUMALLOC((void **)&vars.gpu_rCutCoulombSq, BOX_TOTAL * sizeof(double)); + CUMALLOC((void **)&vars.gpu_rCutLow, sizeof(double)); + CUMALLOC((void **)&vars.gpu_rOn, sizeof(double)); + CUMALLOC((void **)&vars.gpu_alpha, BOX_TOTAL * sizeof(double)); + CUMALLOC((void **)&vars.gpu_alphaSq, BOX_TOTAL * sizeof(double)); + CUMALLOC((void **)&vars.gpu_ewald, sizeof(int)); + CUMALLOC((void **)&vars.gpu_diElectric_1, sizeof(double)); + + // allocate GPU memory for lambda variables + CUMALLOC((void **)&vars.gpu_molIndex, (int)BOX_TOTAL * sizeof(int)); + CUMALLOC((void **)&vars.gpu_lambdaVDW, (int)BOX_TOTAL * sizeof(double)); + CUMALLOC((void **)&vars.gpu_lambdaCoulomb, (int)BOX_TOTAL * sizeof(double)); + CUMALLOC((void **)&vars.gpu_isFraction, (int)BOX_TOTAL * sizeof(bool)); cudaMemcpy(vars.gpu_sigmaSq, sigmaSq, countSq * sizeof(double), cudaMemcpyHostToDevice); cudaMemcpy(vars.gpu_epsilon_Cn, epsilon_Cn, countSq * sizeof(double), cudaMemcpyHostToDevice); cudaMemcpy(vars.gpu_n, n, countSq * sizeof(double), cudaMemcpyHostToDevice); - cudaMemcpy(vars.gpu_VDW_Kind, &VDW_Kind, sizeof(int), - cudaMemcpyHostToDevice); + cudaMemcpy(vars.gpu_VDW_Kind, &VDW_Kind, sizeof(int), cudaMemcpyHostToDevice); cudaMemcpy(vars.gpu_isMartini, &isMartini, sizeof(int), cudaMemcpyHostToDevice); cudaMemcpy(vars.gpu_count, &count, sizeof(int), cudaMemcpyHostToDevice); cudaMemcpy(vars.gpu_rCut, &Rcut, sizeof(double), cudaMemcpyHostToDevice); + cudaMemcpy(vars.gpu_rCutSq, &RcutSq, sizeof(double), cudaMemcpyHostToDevice); cudaMemcpy(vars.gpu_rCutCoulomb, rCutCoulomb, BOX_TOTAL * sizeof(double), cudaMemcpyHostToDevice); + cudaMemcpy(vars.gpu_rCutCoulombSq, rCutCoulombSq, BOX_TOTAL * sizeof(double), + cudaMemcpyHostToDevice); cudaMemcpy(vars.gpu_rCutLow, &RcutLow, sizeof(double), cudaMemcpyHostToDevice); cudaMemcpy(vars.gpu_rOn, &Ron, sizeof(double), cudaMemcpyHostToDevice); cudaMemcpy(vars.gpu_alpha, alpha, BOX_TOTAL * sizeof(double), cudaMemcpyHostToDevice); + cudaMemcpy(vars.gpu_alphaSq, alphaSq, BOX_TOTAL * sizeof(double), + cudaMemcpyHostToDevice); cudaMemcpy(vars.gpu_ewald, &ewald, sizeof(int), cudaMemcpyHostToDevice); cudaMemcpy(vars.gpu_diElectric_1, &diElectric_1, sizeof(double), cudaMemcpyHostToDevice); @@ -80,74 +86,73 @@ void InitGPUForceField(VariablesCUDA &vars, double const *sigmaSq, } void InitCoordinatesCUDA(VariablesCUDA *vars, uint atomNumber, - uint maxAtomsInMol, uint maxMolNumber) -{ - CUMALLOC((void**) &vars->gpu_x, atomNumber * sizeof(double)); - CUMALLOC((void**) &vars->gpu_y, atomNumber * sizeof(double)); - CUMALLOC((void**) &vars->gpu_z, atomNumber * sizeof(double)); + uint maxAtomsInMol, uint maxMolNumber) { + CUMALLOC((void **)&vars->gpu_x, atomNumber * sizeof(double)); + CUMALLOC((void **)&vars->gpu_y, atomNumber * sizeof(double)); + CUMALLOC((void **)&vars->gpu_z, atomNumber * sizeof(double)); - CUMALLOC((void**) &vars->gpu_dx, atomNumber * sizeof(double)); - CUMALLOC((void**) &vars->gpu_dy, atomNumber * sizeof(double)); - CUMALLOC((void**) &vars->gpu_dz, atomNumber * sizeof(double)); + CUMALLOC((void **)&vars->gpu_dx, atomNumber * sizeof(double)); + CUMALLOC((void **)&vars->gpu_dy, atomNumber * sizeof(double)); + CUMALLOC((void **)&vars->gpu_dz, atomNumber * sizeof(double)); - CUMALLOC((void**) &vars->gpu_nx, maxAtomsInMol * sizeof(double)); - CUMALLOC((void**) &vars->gpu_ny, maxAtomsInMol * sizeof(double)); - CUMALLOC((void**) &vars->gpu_nz, maxAtomsInMol * sizeof(double)); + CUMALLOC((void **)&vars->gpu_nx, maxAtomsInMol * sizeof(double)); + CUMALLOC((void **)&vars->gpu_ny, maxAtomsInMol * sizeof(double)); + CUMALLOC((void **)&vars->gpu_nz, maxAtomsInMol * sizeof(double)); - CUMALLOC((void**) &vars->gpu_comx, maxMolNumber * sizeof(double)); - CUMALLOC((void**) &vars->gpu_comy, maxMolNumber * sizeof(double)); - CUMALLOC((void**) &vars->gpu_comz, maxMolNumber * sizeof(double)); + CUMALLOC((void **)&vars->gpu_comx, maxMolNumber * sizeof(double)); + CUMALLOC((void **)&vars->gpu_comy, maxMolNumber * sizeof(double)); + CUMALLOC((void **)&vars->gpu_comz, maxMolNumber * sizeof(double)); - CUMALLOC((void**) &vars->gpu_r_k_x, maxMolNumber * sizeof(double)); - CUMALLOC((void**) &vars->gpu_r_k_y, maxMolNumber * sizeof(double)); - CUMALLOC((void**) &vars->gpu_r_k_z, maxMolNumber * sizeof(double)); + CUMALLOC((void **)&vars->gpu_r_k_x, maxMolNumber * sizeof(double)); + CUMALLOC((void **)&vars->gpu_r_k_y, maxMolNumber * sizeof(double)); + CUMALLOC((void **)&vars->gpu_r_k_z, maxMolNumber * sizeof(double)); - CUMALLOC((void**) &vars->gpu_t_k_x, maxMolNumber * sizeof(double)); - CUMALLOC((void**) &vars->gpu_t_k_y, maxMolNumber * sizeof(double)); - CUMALLOC((void**) &vars->gpu_t_k_z, maxMolNumber * sizeof(double)); + CUMALLOC((void **)&vars->gpu_t_k_x, maxMolNumber * sizeof(double)); + CUMALLOC((void **)&vars->gpu_t_k_y, maxMolNumber * sizeof(double)); + CUMALLOC((void **)&vars->gpu_t_k_z, maxMolNumber * sizeof(double)); - CUMALLOC((void**) &vars->gpu_nonOrth, sizeof(int)); + CUMALLOC((void **)&vars->gpu_nonOrth, sizeof(int)); vars->gpu_cell_x = new double *[BOX_TOTAL]; vars->gpu_cell_y = new double *[BOX_TOTAL]; vars->gpu_cell_z = new double *[BOX_TOTAL]; vars->gpu_Invcell_x = new double *[BOX_TOTAL]; vars->gpu_Invcell_y = new double *[BOX_TOTAL]; vars->gpu_Invcell_z = new double *[BOX_TOTAL]; - for(uint b = 0; b < BOX_TOTAL; b++) { - CUMALLOC((void**) &vars->gpu_cell_x[b], 3 * sizeof(double)); - CUMALLOC((void**) &vars->gpu_cell_y[b], 3 * sizeof(double)); - CUMALLOC((void**) &vars->gpu_cell_z[b], 3 * sizeof(double)); - CUMALLOC((void**) &vars->gpu_Invcell_x[b], 3 * sizeof(double)); - CUMALLOC((void**) &vars->gpu_Invcell_y[b], 3 * sizeof(double)); - CUMALLOC((void**) &vars->gpu_Invcell_z[b], 3 * sizeof(double)); + for (uint b = 0; b < BOX_TOTAL; b++) { + CUMALLOC((void **)&vars->gpu_cell_x[b], 3 * sizeof(double)); + CUMALLOC((void **)&vars->gpu_cell_y[b], 3 * sizeof(double)); + CUMALLOC((void **)&vars->gpu_cell_z[b], 3 * sizeof(double)); + CUMALLOC((void **)&vars->gpu_Invcell_x[b], 3 * sizeof(double)); + CUMALLOC((void **)&vars->gpu_Invcell_y[b], 3 * sizeof(double)); + CUMALLOC((void **)&vars->gpu_Invcell_z[b], 3 * sizeof(double)); } - CUMALLOC((void**) &vars->gpu_aForcex, atomNumber * sizeof(double)); - CUMALLOC((void**) &vars->gpu_aForcey, atomNumber * sizeof(double)); - CUMALLOC((void**) &vars->gpu_aForcez, atomNumber * sizeof(double)); - CUMALLOC((void**) &vars->gpu_mForcex, maxMolNumber * sizeof(double)); - CUMALLOC((void**) &vars->gpu_mForcey, maxMolNumber * sizeof(double)); - CUMALLOC((void**) &vars->gpu_mForcez, maxMolNumber * sizeof(double)); - CUMALLOC((void**) &vars->gpu_mTorquex, maxMolNumber * sizeof(double)); - CUMALLOC((void**) &vars->gpu_mTorquey, maxMolNumber * sizeof(double)); - CUMALLOC((void**) &vars->gpu_mTorquez, maxMolNumber * sizeof(double)); - CUMALLOC((void**) &vars->gpu_aForceRecx, atomNumber * sizeof(double)); - CUMALLOC((void**) &vars->gpu_aForceRecy, atomNumber * sizeof(double)); - CUMALLOC((void**) &vars->gpu_aForceRecz, atomNumber * sizeof(double)); - CUMALLOC((void**) &vars->gpu_mForceRecx, maxMolNumber * sizeof(double)); - CUMALLOC((void**) &vars->gpu_mForceRecy, maxMolNumber * sizeof(double)); - CUMALLOC((void**) &vars->gpu_mForceRecz, maxMolNumber * sizeof(double)); - CUMALLOC((void**) &vars->gpu_cellVector, atomNumber * sizeof(int)); - CUMALLOC((void**) &vars->gpu_mapParticleToCell, atomNumber * sizeof(int)); + CUMALLOC((void **)&vars->gpu_aForcex, atomNumber * sizeof(double)); + CUMALLOC((void **)&vars->gpu_aForcey, atomNumber * sizeof(double)); + CUMALLOC((void **)&vars->gpu_aForcez, atomNumber * sizeof(double)); + CUMALLOC((void **)&vars->gpu_mForcex, maxMolNumber * sizeof(double)); + CUMALLOC((void **)&vars->gpu_mForcey, maxMolNumber * sizeof(double)); + CUMALLOC((void **)&vars->gpu_mForcez, maxMolNumber * sizeof(double)); + CUMALLOC((void **)&vars->gpu_mTorquex, maxMolNumber * sizeof(double)); + CUMALLOC((void **)&vars->gpu_mTorquey, maxMolNumber * sizeof(double)); + CUMALLOC((void **)&vars->gpu_mTorquez, maxMolNumber * sizeof(double)); + CUMALLOC((void **)&vars->gpu_inForceRange, maxMolNumber * sizeof(int)); + CUMALLOC((void **)&vars->gpu_aForceRecx, atomNumber * sizeof(double)); + CUMALLOC((void **)&vars->gpu_aForceRecy, atomNumber * sizeof(double)); + CUMALLOC((void **)&vars->gpu_aForceRecz, atomNumber * sizeof(double)); + CUMALLOC((void **)&vars->gpu_mForceRecx, maxMolNumber * sizeof(double)); + CUMALLOC((void **)&vars->gpu_mForceRecy, maxMolNumber * sizeof(double)); + CUMALLOC((void **)&vars->gpu_mForceRecz, maxMolNumber * sizeof(double)); + CUMALLOC((void **)&vars->gpu_cellVector, atomNumber * sizeof(int)); + CUMALLOC((void **)&vars->gpu_mapParticleToCell, atomNumber * sizeof(int)); checkLastErrorCUDA(__FILE__, __LINE__); } -void InitExp6Variables(VariablesCUDA *vars, double *rMin, double *expConst, - double *rMaxSq, uint size) -{ - CUMALLOC((void**) &vars->gpu_rMin, size * sizeof(double)); - CUMALLOC((void**) &vars->gpu_rMaxSq, size * sizeof(double)); - CUMALLOC((void**) &vars->gpu_expConst, size * sizeof(double)); +void InitExp6VariablesCUDA(VariablesCUDA *vars, double *rMin, double *expConst, + double *rMaxSq, uint size) { + CUMALLOC((void **)&vars->gpu_rMin, size * sizeof(double)); + CUMALLOC((void **)&vars->gpu_rMaxSq, size * sizeof(double)); + CUMALLOC((void **)&vars->gpu_expConst, size * sizeof(double)); cudaMemcpy(vars->gpu_rMin, rMin, size * sizeof(double), cudaMemcpyHostToDevice); @@ -158,8 +163,7 @@ void InitExp6Variables(VariablesCUDA *vars, double *rMin, double *expConst, checkLastErrorCUDA(__FILE__, __LINE__); } -void InitEwaldVariablesCUDA(VariablesCUDA *vars, uint imageTotal) -{ +void InitEwaldVariablesCUDA(VariablesCUDA *vars, uint imageTotal) { vars->gpu_kx = new double *[BOX_TOTAL]; vars->gpu_ky = new double *[BOX_TOTAL]; vars->gpu_kz = new double *[BOX_TOTAL]; @@ -175,28 +179,27 @@ void InitEwaldVariablesCUDA(VariablesCUDA *vars, uint imageTotal) vars->gpu_hsqr = new double *[BOX_TOTAL]; vars->gpu_hsqrRef = new double *[BOX_TOTAL]; - for(uint b = 0; b < BOX_TOTAL; b++) { - CUMALLOC((void**) &vars->gpu_kx[b], imageTotal * sizeof(double)); - CUMALLOC((void**) &vars->gpu_ky[b], imageTotal * sizeof(double)); - CUMALLOC((void**) &vars->gpu_kz[b], imageTotal * sizeof(double)); - CUMALLOC((void**) &vars->gpu_kxRef[b], imageTotal * sizeof(double)); - CUMALLOC((void**) &vars->gpu_kyRef[b], imageTotal * sizeof(double)); - CUMALLOC((void**) &vars->gpu_kzRef[b], imageTotal * sizeof(double)); - CUMALLOC((void**) &vars->gpu_sumRnew[b], imageTotal * sizeof(double)); - CUMALLOC((void**) &vars->gpu_sumRref[b], imageTotal * sizeof(double)); - CUMALLOC((void**) &vars->gpu_sumInew[b], imageTotal * sizeof(double)); - CUMALLOC((void**) &vars->gpu_sumIref[b], imageTotal * sizeof(double)); - - CUMALLOC((void**) &vars->gpu_prefact[b], imageTotal * sizeof(double)); - CUMALLOC((void**) &vars->gpu_prefactRef[b], imageTotal * sizeof(double)); - CUMALLOC((void**) &vars->gpu_hsqr[b], imageTotal * sizeof(double)); - CUMALLOC((void**) &vars->gpu_hsqrRef[b], imageTotal * sizeof(double)); + for (uint b = 0; b < BOX_TOTAL; b++) { + CUMALLOC((void **)&vars->gpu_kx[b], imageTotal * sizeof(double)); + CUMALLOC((void **)&vars->gpu_ky[b], imageTotal * sizeof(double)); + CUMALLOC((void **)&vars->gpu_kz[b], imageTotal * sizeof(double)); + CUMALLOC((void **)&vars->gpu_kxRef[b], imageTotal * sizeof(double)); + CUMALLOC((void **)&vars->gpu_kyRef[b], imageTotal * sizeof(double)); + CUMALLOC((void **)&vars->gpu_kzRef[b], imageTotal * sizeof(double)); + CUMALLOC((void **)&vars->gpu_sumRnew[b], imageTotal * sizeof(double)); + CUMALLOC((void **)&vars->gpu_sumRref[b], imageTotal * sizeof(double)); + CUMALLOC((void **)&vars->gpu_sumInew[b], imageTotal * sizeof(double)); + CUMALLOC((void **)&vars->gpu_sumIref[b], imageTotal * sizeof(double)); + + CUMALLOC((void **)&vars->gpu_prefact[b], imageTotal * sizeof(double)); + CUMALLOC((void **)&vars->gpu_prefactRef[b], imageTotal * sizeof(double)); + CUMALLOC((void **)&vars->gpu_hsqr[b], imageTotal * sizeof(double)); + CUMALLOC((void **)&vars->gpu_hsqrRef[b], imageTotal * sizeof(double)); } checkLastErrorCUDA(__FILE__, __LINE__); } -void CopyCurrentToRefCUDA(VariablesCUDA *vars, uint box, uint imageTotal) -{ +void CopyCurrentToRefCUDA(VariablesCUDA *vars, uint box, uint imageTotal) { cudaMemcpy(vars->gpu_sumRref[box], vars->gpu_sumRnew[box], imageTotal * sizeof(double), cudaMemcpyDeviceToDevice); cudaMemcpy(vars->gpu_sumIref[box], vars->gpu_sumInew[box], @@ -214,8 +217,7 @@ void CopyCurrentToRefCUDA(VariablesCUDA *vars, uint box, uint imageTotal) checkLastErrorCUDA(__FILE__, __LINE__); } -void CopyRefToNewCUDA(VariablesCUDA *vars, uint box, uint imageTotal) -{ +void CopyRefToNewCUDA(VariablesCUDA *vars, uint box, uint imageTotal) { cudaMemcpy(vars->gpu_sumRnew[box], vars->gpu_sumRref[box], imageTotal * sizeof(double), cudaMemcpyDeviceToDevice); cudaMemcpy(vars->gpu_sumInew[box], vars->gpu_sumIref[box], @@ -223,8 +225,7 @@ void CopyRefToNewCUDA(VariablesCUDA *vars, uint box, uint imageTotal) checkLastErrorCUDA(__FILE__, __LINE__); } -void UpdateRecipVecCUDA(VariablesCUDA *vars, uint box) -{ +void UpdateRecipVecCUDA(VariablesCUDA *vars, uint box) { double *tempKx, *tempKy, *tempKz, *tempHsqr, *tempPrefact; tempKx = vars->gpu_kxRef[box]; tempKy = vars->gpu_kyRef[box]; @@ -245,8 +246,7 @@ void UpdateRecipVecCUDA(VariablesCUDA *vars, uint box) vars->gpu_prefact[box] = tempPrefact; } -void UpdateRecipCUDA(VariablesCUDA *vars, uint box) -{ +void UpdateRecipCUDA(VariablesCUDA *vars, uint box) { double *tempR, *tempI; tempR = vars->gpu_sumRref[box]; tempI = vars->gpu_sumIref[box]; @@ -257,8 +257,7 @@ void UpdateRecipCUDA(VariablesCUDA *vars, uint box) } void UpdateCellBasisCUDA(VariablesCUDA *vars, uint box, double *cellBasis_x, - double *cellBasis_y, double *cellBasis_z) -{ + double *cellBasis_y, double *cellBasis_z) { int nonOrth = 0; cudaMemcpy(vars->gpu_cell_x[box], cellBasis_x, 3 * sizeof(double), cudaMemcpyHostToDevice); @@ -272,8 +271,7 @@ void UpdateCellBasisCUDA(VariablesCUDA *vars, uint box, double *cellBasis_x, void UpdateInvCellBasisCUDA(VariablesCUDA *vars, uint box, double *invCellBasis_x, double *invCellBasis_y, - double *invCellBasis_z) -{ + double *invCellBasis_z) { int nonOrth = 1; cudaMemcpy(vars->gpu_Invcell_x[box], invCellBasis_x, 3 * sizeof(double), cudaMemcpyHostToDevice); @@ -285,9 +283,8 @@ void UpdateInvCellBasisCUDA(VariablesCUDA *vars, uint box, checkLastErrorCUDA(__FILE__, __LINE__); } -void DestroyEwaldCUDAVars(VariablesCUDA *vars) -{ - for(uint b = 0; b < BOX_TOTAL; b++) { +void DestroyEwaldCUDAVars(VariablesCUDA *vars) { + for (uint b = 0; b < BOX_TOTAL; b++) { CUFREE(vars->gpu_kx[b]); CUFREE(vars->gpu_ky[b]); CUFREE(vars->gpu_kz[b]); @@ -303,24 +300,29 @@ void DestroyEwaldCUDAVars(VariablesCUDA *vars) CUFREE(vars->gpu_hsqr[b]); CUFREE(vars->gpu_hsqrRef[b]); } - delete [] vars->gpu_kx; - delete [] vars->gpu_ky; - delete [] vars->gpu_kz; - delete [] vars->gpu_kxRef; - delete [] vars->gpu_kyRef; - delete [] vars->gpu_kzRef; - delete [] vars->gpu_sumRnew; - delete [] vars->gpu_sumRref; - delete [] vars->gpu_sumInew; - delete [] vars->gpu_sumIref; - delete [] vars->gpu_prefact; - delete [] vars->gpu_prefactRef; - delete [] vars->gpu_hsqr; - delete [] vars->gpu_hsqrRef; + delete[] vars->gpu_kx; + delete[] vars->gpu_ky; + delete[] vars->gpu_kz; + delete[] vars->gpu_kxRef; + delete[] vars->gpu_kyRef; + delete[] vars->gpu_kzRef; + delete[] vars->gpu_sumRnew; + delete[] vars->gpu_sumRref; + delete[] vars->gpu_sumInew; + delete[] vars->gpu_sumIref; + delete[] vars->gpu_prefact; + delete[] vars->gpu_prefactRef; + delete[] vars->gpu_hsqr; + delete[] vars->gpu_hsqrRef; +} + +void DestroyExp6CUDAVars(VariablesCUDA *vars) { + CUFREE(vars->gpu_rMin); + CUFREE(vars->gpu_rMaxSq); + CUFREE(vars->gpu_expConst); } -void DestroyCUDAVars(VariablesCUDA *vars) -{ +void DestroyCUDAVars(VariablesCUDA *vars) { CUFREE(vars->gpu_sigmaSq); CUFREE(vars->gpu_epsilon_Cn); CUFREE(vars->gpu_n); @@ -328,10 +330,13 @@ void DestroyCUDAVars(VariablesCUDA *vars) CUFREE(vars->gpu_isMartini); CUFREE(vars->gpu_count); CUFREE(vars->gpu_rCut); + CUFREE(vars->gpu_rCutSq); CUFREE(vars->gpu_rCutCoulomb); + CUFREE(vars->gpu_rCutCoulombSq); CUFREE(vars->gpu_rCutLow); CUFREE(vars->gpu_rOn); CUFREE(vars->gpu_alpha); + CUFREE(vars->gpu_alphaSq); CUFREE(vars->gpu_ewald); CUFREE(vars->gpu_diElectric_1); CUFREE(vars->gpu_x); @@ -361,6 +366,7 @@ void DestroyCUDAVars(VariablesCUDA *vars) CUFREE(vars->gpu_mTorquex); CUFREE(vars->gpu_mTorquey); CUFREE(vars->gpu_mTorquez); + CUFREE(vars->gpu_inForceRange); CUFREE(vars->gpu_aForceRecx); CUFREE(vars->gpu_aForceRecy); CUFREE(vars->gpu_aForceRecz); @@ -371,7 +377,7 @@ void DestroyCUDAVars(VariablesCUDA *vars) CUFREE(vars->gpu_mapParticleToCell); CUFREE(vars->gpu_nonOrth); CUFREE(vars->gpu_startAtomIdx); - for(uint b = 0; b < BOX_TOTAL; b++) { + for (uint b = 0; b < BOX_TOTAL; b++) { CUFREE(vars->gpu_cell_x[b]); CUFREE(vars->gpu_cell_y[b]); CUFREE(vars->gpu_cell_z[b]); @@ -386,12 +392,12 @@ void DestroyCUDAVars(VariablesCUDA *vars) CUFREE(vars->gpu_lambdaCoulomb); CUFREE(vars->gpu_isFraction); - delete [] vars-> gpu_cell_x; - delete [] vars-> gpu_cell_y; - delete [] vars-> gpu_cell_z; - delete [] vars-> gpu_Invcell_x; - delete [] vars-> gpu_Invcell_y; - delete [] vars-> gpu_Invcell_z; + delete[] vars->gpu_cell_x; + delete[] vars->gpu_cell_y; + delete[] vars->gpu_cell_z; + delete[] vars->gpu_Invcell_x; + delete[] vars->gpu_Invcell_y; + delete[] vars->gpu_Invcell_z; } #endif /*GOMC_CUDA*/ diff --git a/src/GPU/ConstantDefinitionsCUDAKernel.cuh b/src/GPU/ConstantDefinitionsCUDAKernel.cuh index 7d518e4f3..7a8e41f50 100644 --- a/src/GPU/ConstantDefinitionsCUDAKernel.cuh +++ b/src/GPU/ConstantDefinitionsCUDAKernel.cuh @@ -1,18 +1,17 @@ -/******************************************************************************* -GPU OPTIMIZED MONTE CARLO (GOMC) 2.70 -Copyright (C) 2018 GOMC Group -A copy of the GNU General Public License can be found in the COPYRIGHT.txt -along with this program, also can be found at . -********************************************************************************/ -#ifndef CONSTANT_DEFINITIONS_CUDA_KERNEL -#define CONSTANT_DEFINITIONS_CUDA_KERNEL +/****************************************************************************** +GPU OPTIMIZED MONTE CARLO (GOMC) Copyright (C) GOMC Group +A copy of the MIT License can be found in License.txt with this program or at +. +******************************************************************************/ +#ifndef CONSTANT_DEFINITIONS_CUDA_KERNEL_H +#define CONSTANT_DEFINITIONS_CUDA_KERNEL_H #ifdef GOMC_CUDA -#include -#include +#include "EnsemblePreprocessor.h" #include "GeomLib.h" #include "VariablesCUDA.cuh" -#include "EnsemblePreprocessor.h" +#include +#include #define GPU_VDW_STD_KIND 0 #define GPU_VDW_SHIFT_KIND 1 @@ -21,16 +20,18 @@ along with this program, also can be found at . #define MAX_PAIR_SIZE 10000000 void UpdateGPULambda(VariablesCUDA *vars, int *molIndex, double *lambdaVDW, - double *lambdaCoulomb, bool *isFraction); + double *lambdaCoulomb, bool *isFraction); void InitGPUForceField(VariablesCUDA &vars, double const *sigmaSq, - double const *epsilon_Cn, double const *n, - int VDW_Kind, int isMartini, int count, - double Rcut, double const *rCutCoulomb, + double const *epsilon_Cn, double const *n, int VDW_Kind, + int isMartini, int count, double Rcut, double RcutSq, + double const *rCutCoulomb, double const *rCutCoulombSq, double RcutLow, double Ron, double const *alpha, - int ewald, double diElectric_1); + double const *alphaSq, int ewald, double diElectric_1); void InitCoordinatesCUDA(VariablesCUDA *vars, uint atomNumber, uint maxAtomsInMol, uint maxMolNumber); void InitEwaldVariablesCUDA(VariablesCUDA *vars, uint imageTotal); +void InitExp6VariablesCUDA(VariablesCUDA *vars, double *rMin, double *expConst, + double *rMaxSq, uint size); void CopyCurrentToRefCUDA(VariablesCUDA *vars, uint box, uint imageTotal); void CopyRefToNewCUDA(VariablesCUDA *vars, uint box, uint imageTotal); void UpdateRecipVecCUDA(VariablesCUDA *vars, uint box); @@ -41,9 +42,8 @@ void UpdateInvCellBasisCUDA(VariablesCUDA *vars, uint box, double *invCellBasis_x, double *invCellBasis_y, double *invCellBasis_z); void DestroyEwaldCUDAVars(VariablesCUDA *vars); +void DestroyExp6CUDAVars(VariablesCUDA *vars); void DestroyCUDAVars(VariablesCUDA *vars); -void InitExp6Variables(VariablesCUDA *vars, double *rMin, double *expConst, - double *rMaxSq, uint size); #endif /*GOMC_CUDA*/ -#endif /*CONSTANT_DEFINITIONS_CUDA_KERNEL*/ +#endif /*CONSTANT_DEFINITIONS_CUDA_KERNEL_H*/ diff --git a/src/GPU/TransformParticlesCUDAKernel.cu b/src/GPU/TransformParticlesCUDAKernel.cu index 10ed216fa..46934a920 100644 --- a/src/GPU/TransformParticlesCUDAKernel.cu +++ b/src/GPU/TransformParticlesCUDAKernel.cu @@ -1,20 +1,19 @@ -/******************************************************************************* -GPU OPTIMIZED MONTE CARLO (GOMC) 2.70 -Copyright (C) 2018 GOMC Group -A copy of the GNU General Public License can be found in the COPYRIGHT.txt -along with this program, also can be found at . -********************************************************************************/ +/****************************************************************************** +GPU OPTIMIZED MONTE CARLO (GOMC) Copyright (C) GOMC Group +A copy of the MIT License can be found in License.txt with this program or at +. +******************************************************************************/ #ifdef GOMC_CUDA -#include "TransformParticlesCUDAKernel.cuh" -#include "CalculateMinImageCUDAKernel.cuh" #include "CUDAMemoryManager.cuh" +#include "CalculateMinImageCUDAKernel.cuh" #include "Random123/boxmuller.hpp" +#include "TransformParticlesCUDAKernel.cuh" #define MIN_FORCE 1E-12 #define MAX_FORCE 30 -__device__ inline double randomGPU(unsigned int counter, ulong step, ulong seed) -{ +__device__ inline double randomGPU(unsigned int counter, ulong step, + ulong seed) { RNG::ctr_type c = {{}}; RNG::ukey_type uk = {{}}; uk[0] = step; @@ -22,28 +21,30 @@ __device__ inline double randomGPU(unsigned int counter, ulong step, ulong seed) RNG::key_type k = uk; c[0] = counter; RNG::ctr_type r = philox4x64(c, k); - return static_cast(r[0]) * RAND_INTERVAL_GPU; + return r123::u01(r[0]); } -__device__ inline double3 randomCoordsGPU(unsigned int counter, ulong step, ulong seed) -{ +__device__ inline double3 randomCoordsGPU(unsigned int counter, + unsigned int key, ulong step, + ulong seed) { RNG::ctr_type c = {{}}; RNG::ukey_type uk = {{}}; uk[0] = step; uk[1] = seed; RNG::key_type k = uk; c[0] = counter; + c[1] = key; RNG::ctr_type r = philox4x64(c, k); double3 r01; - r01.x = static_cast(r[0]) * RAND_INTERVAL_GPU; - r01.y = static_cast(r[1]) * RAND_INTERVAL_GPU; - r01.z = static_cast(r[2]) * RAND_INTERVAL_GPU; + r01.x = r123::u01(r[0]); + r01.y = r123::u01(r[1]); + r01.z = r123::u01(r[2]); return r01; } __device__ inline double randomGaussianGPU(unsigned int counter, ulong step, - ulong seed, double mean, double stdDev) -{ + ulong seed, double mean, + double stdDev) { RNG::ctr_type c = {{}}; RNG::ukey_type uk = {{}}; uk[0] = step; @@ -53,77 +54,131 @@ __device__ inline double randomGaussianGPU(unsigned int counter, ulong step, RNG::ctr_type r = philox4x64(c, k); double2 normal2 = r123::boxmuller(r[0], r[1]); double shiftedVal = mean + normal2.x * stdDev; - return shiftedVal; + return shiftedVal; } -__device__ inline double3 randomGaussianCoordsGPU(unsigned int counter, ulong step, - ulong seed, double mean, double stdDev) -{ +__device__ inline double3 randomGaussianCoordsGPU(unsigned int counter, + unsigned int key, ulong step, + ulong seed, double mean, + double stdDev) { RNG::ctr_type c = {{}}; RNG::ukey_type uk = {{}}; uk[0] = step; uk[1] = seed; RNG::key_type k = uk; c[0] = counter; + c[1] = key; RNG::ctr_type r = philox4x64(c, k); double2 normal1 = r123::boxmuller(r[0], r[1]); double2 normal2 = r123::boxmuller(r[2], r[3]); - double3 normals = make_double3(mean + normal1.x * stdDev, - mean + normal1.y * stdDev, - mean + normal2.x * stdDev); + double3 normals = + make_double3(mean + normal1.x * stdDev, mean + normal1.y * stdDev, + mean + normal2.x * stdDev); return normals; } -__device__ inline void ApplyRotation(double &x, double &y, double &z, - double comx, double comy, double comz, - double rotx, double roty, double rotz, - double axx, double axy, double axz, int gpu_nonOrth, - double *gpu_cell_x, double *gpu_cell_y, double *gpu_cell_z, - double *gpu_Invcell_x, double *gpu_Invcell_y, double *gpu_Invcell_z) -{ - double rotLen = sqrt(rotx * rotx + roty * roty + rotz * rotz); - double axisx = rotx * (1.0 / rotLen); - double axisy = roty * (1.0 / rotLen); - double axisz = rotz * (1.0 / rotLen); +__device__ inline double SymRandomGPU(unsigned int counter, unsigned int key, + ulong step, ulong seed) { + RNG::ctr_type c = {{}}; + RNG::ukey_type uk = {{}}; + uk[0] = step; + uk[1] = seed; + RNG::key_type k = uk; + c[0] = counter; + c[1] = key; + RNG::ctr_type r = philox4x64(c, k); + double r01 = r123::uneg11(r[0]); + return r01; +} + +__device__ inline double3 SymRandomCoordsGPU(unsigned int counter, + unsigned int key, ulong step, + ulong seed) { + RNG::ctr_type c = {{}}; + RNG::ukey_type uk = {{}}; + uk[0] = step; + uk[1] = seed; + RNG::key_type k = uk; + c[0] = counter; + c[1] = key; + RNG::ctr_type r = philox4x64(c, k); + double3 r01; + r01.x = r123::uneg11(r[0]); + r01.y = r123::uneg11(r[1]); + r01.z = r123::uneg11(r[2]); + return r01; +} + +// Returns a uniformly random point on the unit sphere +__device__ inline double3 RandomCoordsOnSphereGPU(unsigned int counter, + unsigned int key, ulong step, + ulong seed) { + RNG::ctr_type c = {{}}; + RNG::ukey_type uk = {{}}; + uk[0] = step; + uk[1] = seed; + RNG::key_type k = uk; + c[0] = counter; + c[1] = key; + RNG::ctr_type r = philox4x64(c, k); + // picking phi uniformly will cluster points at poles + // pick u = cos(phi) uniformly instead + // start from r[1] because I used r[0] in GetSymRandom when called in + // multiparticle + double u = r123::uneg11(r[1]); + // theta must be [0, 2pi) ! + double theta = 2.0 * M_PI * r123::u01(r[2]); + double sintheta, costheta; + sincos(theta, &sintheta, &costheta); + double rootTerm = sqrt(1.0 - u * u); + return make_double3(rootTerm * costheta, rootTerm * sintheta, u); +} + +__device__ inline void +ApplyRotation(double &x, double &y, double &z, double comx, double comy, + double comz, double theta, double3 rotvec, double axx, double axy, + double axz, int gpu_nonOrth, double *gpu_cell_x, + double *gpu_cell_y, double *gpu_cell_z, double *gpu_Invcell_x, + double *gpu_Invcell_y, double *gpu_Invcell_z) { double matrix[3][3], cross[3][3], tensor[3][3]; // build cross cross[0][0] = 0.0; - cross[0][1] = -axisz; - cross[0][2] = axisy; + cross[0][1] = -rotvec.z; + cross[0][2] = rotvec.y; - cross[1][0] = axisz; + cross[1][0] = rotvec.z; cross[1][1] = 0.0; - cross[1][2] = -axisx; + cross[1][2] = -rotvec.x; - cross[2][0] = -axisy; - cross[2][1] = axisx; + cross[2][0] = -rotvec.y; + cross[2][1] = rotvec.x; cross[2][2] = 0.0; // build tensor - for(int i = 0; i < 3; i++) { - tensor[0][i] = axisx; - tensor[1][i] = axisy; - tensor[2][i] = axisz; + for (int i = 0; i < 3; i++) { + tensor[0][i] = rotvec.x; + tensor[1][i] = rotvec.y; + tensor[2][i] = rotvec.z; } - for(int i = 0; i < 3; i++) { - tensor[i][0] *= axisx; - tensor[i][1] *= axisy; - tensor[i][2] *= axisz; + for (int i = 0; i < 3; i++) { + tensor[i][0] *= rotvec.x; + tensor[i][1] *= rotvec.y; + tensor[i][2] *= rotvec.z; } // build matrix double s, c; - sincos(rotLen, &s, &c); - for(int i = 0; i < 3; i++) { - for(int j = 0; j < 3; j++) { + sincos(theta, &s, &c); + for (int i = 0; i < 3; i++) { + for (int j = 0; j < 3; j++) { matrix[i][j] = 0.0; } matrix[i][i] = c; } - for(int i = 0; i < 3; i++) { - for(int j = 0; j < 3; j++) { + for (int i = 0; i < 3; i++) { + for (int j = 0; j < 3; j++) { matrix[i][j] += s * cross[i][j] + (1 - c) * tensor[i][j]; } } @@ -135,8 +190,8 @@ __device__ inline void ApplyRotation(double &x, double &y, double &z, double3 halfAx = make_double3(axx * 0.5, axy * 0.5, axz * 0.5); if (gpu_nonOrth) - UnwrapPBCNonOrth3(coor, com, axes, halfAx, gpu_cell_x, gpu_cell_y, gpu_cell_z, - gpu_Invcell_x, gpu_Invcell_y, gpu_Invcell_z); + UnwrapPBCNonOrth3(coor, com, axes, halfAx, gpu_cell_x, gpu_cell_y, + gpu_cell_z, gpu_Invcell_x, gpu_Invcell_y, gpu_Invcell_z); else UnwrapPBC3(coor, com, axes, halfAx); @@ -147,9 +202,12 @@ __device__ inline void ApplyRotation(double &x, double &y, double &z, // rotate double3 newcoor; - newcoor.x = matrix[0][0] * coor.x + matrix[0][1] * coor.y + matrix[0][2] * coor.z; - newcoor.y = matrix[1][0] * coor.x + matrix[1][1] * coor.y + matrix[1][2] * coor.z; - newcoor.z = matrix[2][0] * coor.x + matrix[2][1] * coor.y + matrix[2][2] * coor.z; + newcoor.x = + matrix[0][0] * coor.x + matrix[0][1] * coor.y + matrix[0][2] * coor.z; + newcoor.y = + matrix[1][0] * coor.x + matrix[1][1] * coor.y + matrix[1][2] * coor.z; + newcoor.z = + matrix[2][0] * coor.x + matrix[2][1] * coor.y + matrix[2][2] * coor.z; coor.x = newcoor.x + com.x; coor.y = newcoor.y + com.y; @@ -167,35 +225,22 @@ __device__ inline void ApplyRotation(double &x, double &y, double &z, z = coor.z; } -void CallTranslateParticlesGPU(VariablesCUDA *vars, - const std::vector &isMoleculeInvolved, - int box, - double t_max, - double *mForcex, - double *mForcey, - double *mForcez, - ulong step, - ulong seed, - const std::vector &particleMol, - int atomCount, - int molCount, - double xAxes, - double yAxes, - double zAxes, - XYZArray &newMolPos, - XYZArray &newCOMs, - double lambdaBETA, - XYZArray &t_k, - XYZArray &molForceRecRef) -{ +void CallTranslateParticlesGPU( + VariablesCUDA *vars, const std::vector &isMoleculeInvolved, int box, + double t_max, double *mForcex, double *mForcey, double *mForcez, + std::vector &inForceRange, ulong step, unsigned int key, ulong seed, + const std::vector &particleMol, int atomCount, int molCount, + double xAxes, double yAxes, double zAxes, XYZArray &newMolPos, + XYZArray &newCOMs, double lambdaBETA, XYZArray &t_k, + XYZArray &molForceRecRef) { int8_t *gpu_isMoleculeInvolved; int threadsPerBlock = 256; int blocksPerGrid = (int)(atomCount / threadsPerBlock) + 1; int *gpu_particleMol; - CUMALLOC((void **) &gpu_isMoleculeInvolved, + CUMALLOC((void **)&gpu_isMoleculeInvolved, isMoleculeInvolved.size() * sizeof(int8_t)); - CUMALLOC((void**) &gpu_particleMol, particleMol.size() * sizeof(int)); + CUMALLOC((void **)&gpu_particleMol, particleMol.size() * sizeof(int)); cudaMemcpy(vars->gpu_mForcex, mForcex, molCount * sizeof(double), cudaMemcpyHostToDevice); @@ -212,191 +257,151 @@ void CallTranslateParticlesGPU(VariablesCUDA *vars, cudaMemcpy(gpu_particleMol, &particleMol[0], particleMol.size() * sizeof(int), cudaMemcpyHostToDevice); cudaMemcpy(gpu_isMoleculeInvolved, &isMoleculeInvolved[0], - isMoleculeInvolved.size() * sizeof(int8_t), cudaMemcpyHostToDevice); - cudaMemcpy(vars->gpu_x, newMolPos.x, atomCount * sizeof(double), cudaMemcpyHostToDevice); - cudaMemcpy(vars->gpu_y, newMolPos.y, atomCount * sizeof(double), cudaMemcpyHostToDevice); - cudaMemcpy(vars->gpu_z, newMolPos.z, atomCount * sizeof(double), cudaMemcpyHostToDevice); - cudaMemcpy(vars->gpu_comx, newCOMs.x, molCount * sizeof(double), cudaMemcpyHostToDevice); - cudaMemcpy(vars->gpu_comy, newCOMs.y, molCount * sizeof(double), cudaMemcpyHostToDevice); - cudaMemcpy(vars->gpu_comz, newCOMs.z, molCount * sizeof(double), cudaMemcpyHostToDevice); + isMoleculeInvolved.size() * sizeof(int8_t), + cudaMemcpyHostToDevice); + cudaMemcpy(vars->gpu_x, newMolPos.x, atomCount * sizeof(double), + cudaMemcpyHostToDevice); + cudaMemcpy(vars->gpu_y, newMolPos.y, atomCount * sizeof(double), + cudaMemcpyHostToDevice); + cudaMemcpy(vars->gpu_z, newMolPos.z, atomCount * sizeof(double), + cudaMemcpyHostToDevice); + cudaMemcpy(vars->gpu_comx, newCOMs.x, molCount * sizeof(double), + cudaMemcpyHostToDevice); + cudaMemcpy(vars->gpu_comy, newCOMs.y, molCount * sizeof(double), + cudaMemcpyHostToDevice); + cudaMemcpy(vars->gpu_comz, newCOMs.z, molCount * sizeof(double), + cudaMemcpyHostToDevice); checkLastErrorCUDA(__FILE__, __LINE__); - TranslateParticlesKernel <<< blocksPerGrid, threadsPerBlock>>>(molCount, - t_max, - vars->gpu_mForcex, - vars->gpu_mForcey, - vars->gpu_mForcez, - step, - seed, - vars->gpu_x, - vars->gpu_y, - vars->gpu_z, - gpu_particleMol, - atomCount, - xAxes, - yAxes, - zAxes, - vars->gpu_comx, - vars->gpu_comy, - vars->gpu_comz, - vars->gpu_cell_x[box], - vars->gpu_cell_y[box], - vars->gpu_cell_z[box], - vars->gpu_Invcell_x[box], - vars->gpu_Invcell_y[box], - vars->gpu_Invcell_z[box], - vars->gpu_nonOrth, - lambdaBETA, - vars->gpu_t_k_x, - vars->gpu_t_k_y, - vars->gpu_t_k_z, - gpu_isMoleculeInvolved, - vars->gpu_mForceRecx, - vars->gpu_mForceRecy, + TranslateParticlesKernel<<>>( + molCount, t_max, vars->gpu_mForcex, vars->gpu_mForcey, vars->gpu_mForcez, + vars->gpu_inForceRange, step, key, seed, vars->gpu_x, vars->gpu_y, + vars->gpu_z, gpu_particleMol, atomCount, xAxes, yAxes, zAxes, + vars->gpu_comx, vars->gpu_comy, vars->gpu_comz, vars->gpu_cell_x[box], + vars->gpu_cell_y[box], vars->gpu_cell_z[box], vars->gpu_Invcell_x[box], + vars->gpu_Invcell_y[box], vars->gpu_Invcell_z[box], vars->gpu_nonOrth, + lambdaBETA, vars->gpu_t_k_x, vars->gpu_t_k_y, vars->gpu_t_k_z, + gpu_isMoleculeInvolved, vars->gpu_mForceRecx, vars->gpu_mForceRecy, vars->gpu_mForceRecz); cudaDeviceSynchronize(); checkLastErrorCUDA(__FILE__, __LINE__); - cudaMemcpy(newMolPos.x, vars->gpu_x, atomCount * sizeof(double), cudaMemcpyDeviceToHost); - cudaMemcpy(newMolPos.y, vars->gpu_y, atomCount * sizeof(double), cudaMemcpyDeviceToHost); - cudaMemcpy(newMolPos.z, vars->gpu_z, atomCount * sizeof(double), cudaMemcpyDeviceToHost); - cudaMemcpy(newCOMs.x, vars->gpu_comx, molCount * sizeof(double), cudaMemcpyDeviceToHost); - cudaMemcpy(newCOMs.y, vars->gpu_comy, molCount * sizeof(double), cudaMemcpyDeviceToHost); - cudaMemcpy(newCOMs.z, vars->gpu_comz, molCount * sizeof(double), cudaMemcpyDeviceToHost); - cudaMemcpy(t_k.x, vars->gpu_t_k_x, molCount * sizeof(double), cudaMemcpyDeviceToHost); - cudaMemcpy(t_k.y, vars->gpu_t_k_y, molCount * sizeof(double), cudaMemcpyDeviceToHost); - cudaMemcpy(t_k.z, vars->gpu_t_k_z, molCount * sizeof(double), cudaMemcpyDeviceToHost); + cudaMemcpy(newMolPos.x, vars->gpu_x, atomCount * sizeof(double), + cudaMemcpyDeviceToHost); + cudaMemcpy(newMolPos.y, vars->gpu_y, atomCount * sizeof(double), + cudaMemcpyDeviceToHost); + cudaMemcpy(newMolPos.z, vars->gpu_z, atomCount * sizeof(double), + cudaMemcpyDeviceToHost); + cudaMemcpy(newCOMs.x, vars->gpu_comx, molCount * sizeof(double), + cudaMemcpyDeviceToHost); + cudaMemcpy(newCOMs.y, vars->gpu_comy, molCount * sizeof(double), + cudaMemcpyDeviceToHost); + cudaMemcpy(newCOMs.z, vars->gpu_comz, molCount * sizeof(double), + cudaMemcpyDeviceToHost); + cudaMemcpy(t_k.x, vars->gpu_t_k_x, molCount * sizeof(double), + cudaMemcpyDeviceToHost); + cudaMemcpy(t_k.y, vars->gpu_t_k_y, molCount * sizeof(double), + cudaMemcpyDeviceToHost); + cudaMemcpy(t_k.z, vars->gpu_t_k_z, molCount * sizeof(double), + cudaMemcpyDeviceToHost); + cudaMemcpy(&inForceRange[0], vars->gpu_inForceRange, molCount * sizeof(int), + cudaMemcpyDeviceToHost); CUFREE(gpu_isMoleculeInvolved); CUFREE(gpu_particleMol); checkLastErrorCUDA(__FILE__, __LINE__); } -void CallRotateParticlesGPU(VariablesCUDA *vars, - const std::vector &isMoleculeInvolved, - int box, - double r_max, - double *mTorquex, - double *mTorquey, - double *mTorquez, - ulong step, - ulong seed, - const std::vector &particleMol, - int atomCount, - int molCount, - double xAxes, - double yAxes, - double zAxes, - XYZArray &newMolPos, - XYZArray &newCOMs, - double lambdaBETA, - XYZArray &r_k) -{ +void CallRotateParticlesGPU( + VariablesCUDA *vars, const std::vector &isMoleculeInvolved, int box, + double r_max, double *mTorquex, double *mTorquey, double *mTorquez, + std::vector &inForceRange, ulong step, unsigned int key, ulong seed, + const std::vector &particleMol, int atomCount, int molCount, + double xAxes, double yAxes, double zAxes, XYZArray &newMolPos, + XYZArray &newCOMs, double lambdaBETA, XYZArray &r_k) { int8_t *gpu_isMoleculeInvolved; int threadsPerBlock = 256; int blocksPerGrid = (int)(atomCount / threadsPerBlock) + 1; int *gpu_particleMol; - CUMALLOC((void **) &gpu_isMoleculeInvolved, + CUMALLOC((void **)&gpu_isMoleculeInvolved, isMoleculeInvolved.size() * sizeof(int8_t)); - CUMALLOC((void**) &gpu_particleMol, particleMol.size() * sizeof(int)); - - cudaMemcpy(vars->gpu_mTorquex, mTorquex, molCount * sizeof(double), cudaMemcpyHostToDevice); - cudaMemcpy(vars->gpu_mTorquey, mTorquey, molCount * sizeof(double), cudaMemcpyHostToDevice); - cudaMemcpy(vars->gpu_mTorquez, mTorquez, molCount * sizeof(double), cudaMemcpyHostToDevice); - cudaMemcpy(gpu_particleMol, &particleMol[0], particleMol.size() * sizeof(int), cudaMemcpyHostToDevice); - cudaMemcpy(vars->gpu_x, newMolPos.x, atomCount * sizeof(double), cudaMemcpyHostToDevice); - cudaMemcpy(vars->gpu_y, newMolPos.y, atomCount * sizeof(double), cudaMemcpyHostToDevice); - cudaMemcpy(vars->gpu_z, newMolPos.z, atomCount * sizeof(double), cudaMemcpyHostToDevice); - cudaMemcpy(vars->gpu_comx, newCOMs.x, molCount * sizeof(double), cudaMemcpyHostToDevice); - cudaMemcpy(vars->gpu_comy, newCOMs.y, molCount * sizeof(double), cudaMemcpyHostToDevice); - cudaMemcpy(vars->gpu_comz, newCOMs.z, molCount * sizeof(double), cudaMemcpyHostToDevice); + CUMALLOC((void **)&gpu_particleMol, particleMol.size() * sizeof(int)); + + cudaMemcpy(vars->gpu_mTorquex, mTorquex, molCount * sizeof(double), + cudaMemcpyHostToDevice); + cudaMemcpy(vars->gpu_mTorquey, mTorquey, molCount * sizeof(double), + cudaMemcpyHostToDevice); + cudaMemcpy(vars->gpu_mTorquez, mTorquez, molCount * sizeof(double), + cudaMemcpyHostToDevice); + cudaMemcpy(gpu_particleMol, &particleMol[0], particleMol.size() * sizeof(int), + cudaMemcpyHostToDevice); + cudaMemcpy(vars->gpu_x, newMolPos.x, atomCount * sizeof(double), + cudaMemcpyHostToDevice); + cudaMemcpy(vars->gpu_y, newMolPos.y, atomCount * sizeof(double), + cudaMemcpyHostToDevice); + cudaMemcpy(vars->gpu_z, newMolPos.z, atomCount * sizeof(double), + cudaMemcpyHostToDevice); + cudaMemcpy(vars->gpu_comx, newCOMs.x, molCount * sizeof(double), + cudaMemcpyHostToDevice); + cudaMemcpy(vars->gpu_comy, newCOMs.y, molCount * sizeof(double), + cudaMemcpyHostToDevice); + cudaMemcpy(vars->gpu_comz, newCOMs.z, molCount * sizeof(double), + cudaMemcpyHostToDevice); cudaMemcpy(gpu_isMoleculeInvolved, &isMoleculeInvolved[0], - isMoleculeInvolved.size() * sizeof(int8_t), cudaMemcpyHostToDevice); - - RotateParticlesKernel <<< blocksPerGrid, threadsPerBlock>>>(molCount, - r_max, - vars->gpu_mTorquex, - vars->gpu_mTorquey, - vars->gpu_mTorquez, - step, - seed, - vars->gpu_x, - vars->gpu_y, - vars->gpu_z, - gpu_particleMol, - atomCount, - xAxes, - yAxes, - zAxes, - vars->gpu_comx, - vars->gpu_comy, - vars->gpu_comz, - vars->gpu_cell_x[box], - vars->gpu_cell_y[box], - vars->gpu_cell_z[box], - vars->gpu_Invcell_x[box], - vars->gpu_Invcell_y[box], - vars->gpu_Invcell_z[box], - vars->gpu_nonOrth, - lambdaBETA, - vars->gpu_r_k_x, - vars->gpu_r_k_y, - vars->gpu_r_k_z, + isMoleculeInvolved.size() * sizeof(int8_t), + cudaMemcpyHostToDevice); + + RotateParticlesKernel<<>>( + molCount, r_max, vars->gpu_mTorquex, vars->gpu_mTorquey, + vars->gpu_mTorquez, vars->gpu_inForceRange, step, key, seed, vars->gpu_x, + vars->gpu_y, vars->gpu_z, gpu_particleMol, atomCount, xAxes, yAxes, zAxes, + vars->gpu_comx, vars->gpu_comy, vars->gpu_comz, vars->gpu_cell_x[box], + vars->gpu_cell_y[box], vars->gpu_cell_z[box], vars->gpu_Invcell_x[box], + vars->gpu_Invcell_y[box], vars->gpu_Invcell_z[box], vars->gpu_nonOrth, + lambdaBETA, vars->gpu_r_k_x, vars->gpu_r_k_y, vars->gpu_r_k_z, gpu_isMoleculeInvolved); cudaDeviceSynchronize(); checkLastErrorCUDA(__FILE__, __LINE__); - cudaMemcpy(newMolPos.x, vars->gpu_x, atomCount * sizeof(double), cudaMemcpyDeviceToHost); - cudaMemcpy(newMolPos.y, vars->gpu_y, atomCount * sizeof(double), cudaMemcpyDeviceToHost); - cudaMemcpy(newMolPos.z, vars->gpu_z, atomCount * sizeof(double), cudaMemcpyDeviceToHost); - cudaMemcpy(r_k.x, vars->gpu_r_k_x, molCount * sizeof(double), cudaMemcpyDeviceToHost); - cudaMemcpy(r_k.y, vars->gpu_r_k_y, molCount * sizeof(double), cudaMemcpyDeviceToHost); - cudaMemcpy(r_k.z, vars->gpu_r_k_z, molCount * sizeof(double), cudaMemcpyDeviceToHost); + cudaMemcpy(newMolPos.x, vars->gpu_x, atomCount * sizeof(double), + cudaMemcpyDeviceToHost); + cudaMemcpy(newMolPos.y, vars->gpu_y, atomCount * sizeof(double), + cudaMemcpyDeviceToHost); + cudaMemcpy(newMolPos.z, vars->gpu_z, atomCount * sizeof(double), + cudaMemcpyDeviceToHost); + cudaMemcpy(r_k.x, vars->gpu_r_k_x, molCount * sizeof(double), + cudaMemcpyDeviceToHost); + cudaMemcpy(r_k.y, vars->gpu_r_k_y, molCount * sizeof(double), + cudaMemcpyDeviceToHost); + cudaMemcpy(r_k.z, vars->gpu_r_k_z, molCount * sizeof(double), + cudaMemcpyDeviceToHost); + cudaMemcpy(&inForceRange[0], vars->gpu_inForceRange, molCount * sizeof(int), + cudaMemcpyDeviceToHost); CUFREE(gpu_isMoleculeInvolved); CUFREE(gpu_particleMol); checkLastErrorCUDA(__FILE__, __LINE__); } -__global__ void TranslateParticlesKernel(unsigned int numberOfMolecules, - double t_max, - double *molForcex, - double *molForcey, - double *molForcez, - ulong step, - ulong seed, - double *gpu_x, - double *gpu_y, - double *gpu_z, - int *gpu_particleMol, - int atomCount, - double xAxes, - double yAxes, - double zAxes, - double *gpu_comx, - double *gpu_comy, - double *gpu_comz, - double *gpu_cell_x, - double *gpu_cell_y, - double *gpu_cell_z, - double *gpu_Invcell_x, - double *gpu_Invcell_y, - double *gpu_Invcell_z, - int *gpu_nonOrth, - double lambdaBETA, - double *gpu_t_k_x, - double *gpu_t_k_y, - double *gpu_t_k_z, - int8_t *gpu_isMoleculeInvolved, - double *gpu_mForceRecx, - double *gpu_mForceRecy, - double *gpu_mForceRecz) -{ +__global__ void TranslateParticlesKernel( + unsigned int numberOfMolecules, double t_max, double *molForcex, + double *molForcey, double *molForcez, int *gpu_inForceRange, ulong step, + unsigned int key, ulong seed, double *gpu_x, double *gpu_y, double *gpu_z, + int *gpu_particleMol, int atomCount, double xAxes, double yAxes, + double zAxes, double *gpu_comx, double *gpu_comy, double *gpu_comz, + double *gpu_cell_x, double *gpu_cell_y, double *gpu_cell_z, + double *gpu_Invcell_x, double *gpu_Invcell_y, double *gpu_Invcell_z, + int *gpu_nonOrth, double lambdaBETA, double *gpu_t_k_x, double *gpu_t_k_y, + double *gpu_t_k_z, int8_t *gpu_isMoleculeInvolved, double *gpu_mForceRecx, + double *gpu_mForceRecy, double *gpu_mForceRecz) { int atomNumber = blockIdx.x * blockDim.x + threadIdx.x; - if(atomNumber >= atomCount) return; + if (atomNumber >= atomCount) + return; int molIndex = gpu_particleMol[atomNumber]; - if(!gpu_isMoleculeInvolved[molIndex]) return; - bool updateMol = atomNumber == 0 || (gpu_particleMol[atomNumber] != gpu_particleMol[atomNumber - 1]); + if (!gpu_isMoleculeInvolved[molIndex]) + return; + bool updateMol = atomNumber == 0 || (gpu_particleMol[atomNumber] != + gpu_particleMol[atomNumber - 1]); // This section calculates the amount of shift double lbfx = (molForcex[molIndex] + gpu_mForceRecx[molIndex]) * lambdaBETA; @@ -407,32 +412,29 @@ __global__ void TranslateParticlesKernel(unsigned int numberOfMolecules, double lbmaxz = lbfz * t_max; double shiftx, shifty, shiftz; - double3 randnums = randomCoordsGPU(molIndex, step, seed); + bool forceInRange; - if(abs(lbmaxx) > MIN_FORCE && abs(lbmaxx) < MAX_FORCE) { - shiftx = log(exp(-1.0 * lbmaxx) + 2 * randnums.x * sinh(lbmaxx)) / lbfx; - } else { - double rr = randnums.x * 2.0 - 1.0; - shiftx = t_max * rr; - } + forceInRange = + (std::abs(lbmaxx) > MIN_FORCE && std::abs(lbmaxx) < MAX_FORCE && + std::abs(lbmaxy) > MIN_FORCE && std::abs(lbmaxy) < MAX_FORCE && + std::abs(lbmaxz) > MIN_FORCE && std::abs(lbmaxz) < MAX_FORCE); - if(abs(lbmaxy) > MIN_FORCE && abs(lbmaxy) < MAX_FORCE) { + if (forceInRange) { + double3 randnums = randomCoordsGPU(molIndex, key, step, seed); + shiftx = log(exp(-1.0 * lbmaxx) + 2 * randnums.x * sinh(lbmaxx)) / lbfx; shifty = log(exp(-1.0 * lbmaxy) + 2 * randnums.y * sinh(lbmaxy)) / lbfy; - } else { - double rr = randnums.y * 2.0 - 1.0; - shifty = t_max * rr; - } - - if(abs(lbmaxz) > MIN_FORCE && abs(lbmaxz) < MAX_FORCE) { shiftz = log(exp(-1.0 * lbmaxz) + 2 * randnums.z * sinh(lbmaxz)) / lbfz; } else { - double rr = randnums.z * 2.0 - 1.0; - shiftz = t_max * rr; + double3 randnums = SymRandomCoordsGPU(molIndex, key, step, seed); + shiftx = t_max * randnums.x; + shifty = t_max * randnums.y; + shiftz = t_max * randnums.z; } // perform the shift on the coordinates - double3 coor = make_double3(gpu_x[atomNumber] + shiftx, gpu_y[atomNumber] + shifty, - gpu_z[atomNumber] + shiftz); + double3 coor = + make_double3(gpu_x[atomNumber] + shiftx, gpu_y[atomNumber] + shifty, + gpu_z[atomNumber] + shiftz); // rewrapping double3 axes = make_double3(xAxes, yAxes, zAxes); @@ -445,16 +447,17 @@ __global__ void TranslateParticlesKernel(unsigned int numberOfMolecules, gpu_x[atomNumber] = coor.x; gpu_y[atomNumber] = coor.y; gpu_z[atomNumber] = coor.z; - - //update the CoM just once per molecule - if(updateMol) { - double3 com = make_double3(gpu_comx[molIndex] + shiftx, gpu_comy[molIndex] + shifty, - gpu_comz[molIndex] + shiftz); + + // update the CoM just once per molecule + if (updateMol) { + double3 com = + make_double3(gpu_comx[molIndex] + shiftx, gpu_comy[molIndex] + shifty, + gpu_comz[molIndex] + shiftz); if (gpu_nonOrth[0]) WrapPBCNonOrth3(com, axes, gpu_cell_x, gpu_cell_y, gpu_cell_z, gpu_Invcell_x, gpu_Invcell_y, gpu_Invcell_z); - else + else WrapPBC3(com, axes); gpu_comx[molIndex] = com.x; @@ -463,45 +466,28 @@ __global__ void TranslateParticlesKernel(unsigned int numberOfMolecules, gpu_t_k_x[molIndex] = shiftx; gpu_t_k_y[molIndex] = shifty; gpu_t_k_z[molIndex] = shiftz; + gpu_inForceRange[molIndex] = forceInRange; } } -__global__ void RotateParticlesKernel(unsigned int numberOfMolecules, - double r_max, - double *molTorquex, - double *molTorquey, - double *molTorquez, - ulong step, - ulong seed, - double *gpu_x, - double *gpu_y, - double *gpu_z, - int *gpu_particleMol, - int atomCount, - double xAxes, - double yAxes, - double zAxes, - double *gpu_comx, - double *gpu_comy, - double *gpu_comz, - double *gpu_cell_x, - double *gpu_cell_y, - double *gpu_cell_z, - double *gpu_Invcell_x, - double *gpu_Invcell_y, - double *gpu_Invcell_z, - int *gpu_nonOrth, - double lambdaBETA, - double *gpu_r_k_x, - double *gpu_r_k_y, - double *gpu_r_k_z, - int8_t *gpu_isMoleculeInvolved) -{ +__global__ void RotateParticlesKernel( + unsigned int numberOfMolecules, double r_max, double *molTorquex, + double *molTorquey, double *molTorquez, int *gpu_inForceRange, ulong step, + unsigned int key, ulong seed, double *gpu_x, double *gpu_y, double *gpu_z, + int *gpu_particleMol, int atomCount, double xAxes, double yAxes, + double zAxes, double *gpu_comx, double *gpu_comy, double *gpu_comz, + double *gpu_cell_x, double *gpu_cell_y, double *gpu_cell_z, + double *gpu_Invcell_x, double *gpu_Invcell_y, double *gpu_Invcell_z, + int *gpu_nonOrth, double lambdaBETA, double *gpu_r_k_x, double *gpu_r_k_y, + double *gpu_r_k_z, int8_t *gpu_isMoleculeInvolved) { int atomNumber = blockIdx.x * blockDim.x + threadIdx.x; - if(atomNumber >= atomCount) return; + if (atomNumber >= atomCount) + return; int molIndex = gpu_particleMol[atomNumber]; - if(!gpu_isMoleculeInvolved[molIndex]) return; - bool updateMol = atomNumber == 0 || (gpu_particleMol[atomNumber] != gpu_particleMol[atomNumber - 1]); + if (!gpu_isMoleculeInvolved[molIndex]) + return; + bool updateMol = atomNumber == 0 || (gpu_particleMol[atomNumber] != + gpu_particleMol[atomNumber - 1]); // This section calculates the amount of rotation double lbtx = molTorquex[molIndex] * lambdaBETA; @@ -511,62 +497,55 @@ __global__ void RotateParticlesKernel(unsigned int numberOfMolecules, double lbmaxy = lbty * r_max; double lbmaxz = lbtz * r_max; - double rotx, roty, rotz; - double3 randnums = randomCoordsGPU(molIndex, step, seed); + double rotx, roty, rotz, theta; + double3 rotvec; + bool forceInRange; - if(abs(lbmaxx) > MIN_FORCE && abs(lbmaxx) < MAX_FORCE) { - rotx = log(exp(-1.0 * lbmaxx) + 2 * randnums.x * sinh(lbmaxx)) / lbtx; - } else { - double rr = randnums.x * 2.0 - 1.0; - rotx = r_max * rr; - } + forceInRange = + (std::abs(lbmaxx) > MIN_FORCE && std::abs(lbmaxx) < MAX_FORCE && + std::abs(lbmaxy) > MIN_FORCE && std::abs(lbmaxy) < MAX_FORCE && + std::abs(lbmaxz) > MIN_FORCE && std::abs(lbmaxz) < MAX_FORCE); - if(abs(lbmaxy) > MIN_FORCE && abs(lbmaxy) < MAX_FORCE) { + if (forceInRange) { + double3 randnums = randomCoordsGPU(molIndex, key, step, seed); + rotx = log(exp(-1.0 * lbmaxx) + 2 * randnums.x * sinh(lbmaxx)) / lbtx; roty = log(exp(-1.0 * lbmaxy) + 2 * randnums.y * sinh(lbmaxy)) / lbty; - } else { - double rr = randnums.y * 2.0 - 1.0; - roty = r_max * rr; - } - - if(abs(lbmaxz) > MIN_FORCE && abs(lbmaxz) < MAX_FORCE) { rotz = log(exp(-1.0 * lbmaxz) + 2 * randnums.z * sinh(lbmaxz)) / lbtz; + theta = sqrt(rotx * rotx + roty * roty + rotz * rotz); + rotvec = make_double3(rotx * (1.0 / theta), roty * (1.0 / theta), + rotz * (1.0 / theta)); } else { - double rr = randnums.z * 2.0 - 1.0; - rotz = r_max * rr; + double3 randnums = RandomCoordsOnSphereGPU(molIndex, key, step, seed); + // These values are ignored if !forceInRange so just initialize to zero. + rotx = 0.0; + roty = 0.0; + rotz = 0.0; + theta = r_max * SymRandomGPU(molIndex, key, step, seed); + rotvec = randnums; } - if(updateMol) { + if (updateMol) { gpu_r_k_x[molIndex] = rotx; gpu_r_k_y[molIndex] = roty; gpu_r_k_z[molIndex] = rotz; + gpu_inForceRange[molIndex] = forceInRange; } // perform the rotation on the coordinates ApplyRotation(gpu_x[atomNumber], gpu_y[atomNumber], gpu_z[atomNumber], gpu_comx[molIndex], gpu_comy[molIndex], gpu_comz[molIndex], - rotx, roty, rotz, xAxes, yAxes, zAxes, *gpu_nonOrth, - gpu_cell_x, gpu_cell_y, gpu_cell_z, - gpu_Invcell_x, gpu_Invcell_y, gpu_Invcell_z); + theta, rotvec, xAxes, yAxes, zAxes, *gpu_nonOrth, gpu_cell_x, + gpu_cell_y, gpu_cell_z, gpu_Invcell_x, gpu_Invcell_y, + gpu_Invcell_z); } -// CUDA implementation of MultiParticle Brownian transformation +// CUDA implementation of MultiParticle Brownian transformation void BrownianMotionRotateParticlesGPU( - VariablesCUDA *vars, - const std::vector &moleculeInvolved, - XYZArray &mTorque, - XYZArray &newMolPos, - XYZArray &newCOMs, - XYZArray &r_k, - const XYZ &boxAxes, - const double BETA, - const double r_max, - ulong step, - ulong seed, - const int box, - const bool isOrthogonal, - int *kill) -{ + VariablesCUDA *vars, const std::vector &moleculeInvolved, + XYZArray &mTorque, XYZArray &newMolPos, XYZArray &newCOMs, XYZArray &r_k, + const XYZ &boxAxes, const double BETA, const double r_max, ulong step, + unsigned int key, ulong seed, const int box, const bool isOrthogonal) { int atomCount = newMolPos.Count(); int molCount = newCOMs.Count(); int molCountInBox = moleculeInvolved.size(); @@ -575,128 +554,84 @@ void BrownianMotionRotateParticlesGPU( int threadsPerBlock = 32; int blocksPerGrid = molCountInBox; - CUMALLOC((void **) &gpu_moleculeInvolved, molCountInBox * sizeof(int)); + CUMALLOC((void **)&gpu_moleculeInvolved, molCountInBox * sizeof(int)); - cudaMemcpy(vars->gpu_mTorquex, mTorque.x, molCount * sizeof(double), cudaMemcpyHostToDevice); - cudaMemcpy(vars->gpu_mTorquey, mTorque.y, molCount * sizeof(double), cudaMemcpyHostToDevice); - cudaMemcpy(vars->gpu_mTorquez, mTorque.z, molCount * sizeof(double), cudaMemcpyHostToDevice); - cudaMemcpy(vars->gpu_x, newMolPos.x, atomCount * sizeof(double), cudaMemcpyHostToDevice); - cudaMemcpy(vars->gpu_y, newMolPos.y, atomCount * sizeof(double), cudaMemcpyHostToDevice); - cudaMemcpy(vars->gpu_z, newMolPos.z, atomCount * sizeof(double), cudaMemcpyHostToDevice); - cudaMemcpy(vars->gpu_comx, newCOMs.x, molCount * sizeof(double), cudaMemcpyHostToDevice); - cudaMemcpy(vars->gpu_comy, newCOMs.y, molCount * sizeof(double), cudaMemcpyHostToDevice); - cudaMemcpy(vars->gpu_comz, newCOMs.z, molCount * sizeof(double), cudaMemcpyHostToDevice); - cudaMemcpy(gpu_moleculeInvolved, &moleculeInvolved[0], molCountInBox * sizeof(int), cudaMemcpyHostToDevice); + cudaMemcpy(vars->gpu_mTorquex, mTorque.x, molCount * sizeof(double), + cudaMemcpyHostToDevice); + cudaMemcpy(vars->gpu_mTorquey, mTorque.y, molCount * sizeof(double), + cudaMemcpyHostToDevice); + cudaMemcpy(vars->gpu_mTorquez, mTorque.z, molCount * sizeof(double), + cudaMemcpyHostToDevice); + cudaMemcpy(vars->gpu_x, newMolPos.x, atomCount * sizeof(double), + cudaMemcpyHostToDevice); + cudaMemcpy(vars->gpu_y, newMolPos.y, atomCount * sizeof(double), + cudaMemcpyHostToDevice); + cudaMemcpy(vars->gpu_z, newMolPos.z, atomCount * sizeof(double), + cudaMemcpyHostToDevice); + cudaMemcpy(vars->gpu_comx, newCOMs.x, molCount * sizeof(double), + cudaMemcpyHostToDevice); + cudaMemcpy(vars->gpu_comy, newCOMs.y, molCount * sizeof(double), + cudaMemcpyHostToDevice); + cudaMemcpy(vars->gpu_comz, newCOMs.z, molCount * sizeof(double), + cudaMemcpyHostToDevice); + cudaMemcpy(gpu_moleculeInvolved, &moleculeInvolved[0], + molCountInBox * sizeof(int), cudaMemcpyHostToDevice); double3 axis = make_double3(boxAxes.x, boxAxes.y, boxAxes.z); - double3 halfAx = make_double3(boxAxes.x * 0.5, boxAxes.y * 0.5, boxAxes.z * 0.5); + double3 halfAx = + make_double3(boxAxes.x * 0.5, boxAxes.y * 0.5, boxAxes.z * 0.5); if (isOrthogonal) - BrownianMotionRotateKernel<<< blocksPerGrid, threadsPerBlock>>>( - vars->gpu_startAtomIdx, - vars->gpu_x, - vars->gpu_y, - vars->gpu_z, - vars->gpu_mTorquex, - vars->gpu_mTorquey, - vars->gpu_mTorquez, - vars->gpu_comx, - vars->gpu_comy, - vars->gpu_comz, - vars->gpu_r_k_x, - vars->gpu_r_k_y, - vars->gpu_r_k_z, - gpu_moleculeInvolved, - vars->gpu_cell_x[box], - vars->gpu_cell_y[box], - vars->gpu_cell_z[box], - vars->gpu_Invcell_x[box], - vars->gpu_Invcell_y[box], - vars->gpu_Invcell_z[box], - axis, - halfAx, - atomCount, - r_max, - step, - seed, - BETA, - kill); -else - BrownianMotionRotateKernel<<< blocksPerGrid, threadsPerBlock>>>( - vars->gpu_startAtomIdx, - vars->gpu_x, - vars->gpu_y, - vars->gpu_z, - vars->gpu_mTorquex, - vars->gpu_mTorquey, - vars->gpu_mTorquez, - vars->gpu_comx, - vars->gpu_comy, - vars->gpu_comz, - vars->gpu_r_k_x, - vars->gpu_r_k_y, - vars->gpu_r_k_z, - gpu_moleculeInvolved, - vars->gpu_cell_x[box], - vars->gpu_cell_y[box], - vars->gpu_cell_z[box], - vars->gpu_Invcell_x[box], - vars->gpu_Invcell_y[box], - vars->gpu_Invcell_z[box], - axis, - halfAx, - atomCount, - r_max, - step, - seed, - BETA, - kill); - + BrownianMotionRotateKernel<<>>( + vars->gpu_startAtomIdx, vars->gpu_x, vars->gpu_y, vars->gpu_z, + vars->gpu_mTorquex, vars->gpu_mTorquey, vars->gpu_mTorquez, + vars->gpu_comx, vars->gpu_comy, vars->gpu_comz, vars->gpu_r_k_x, + vars->gpu_r_k_y, vars->gpu_r_k_z, gpu_moleculeInvolved, + vars->gpu_cell_x[box], vars->gpu_cell_y[box], vars->gpu_cell_z[box], + vars->gpu_Invcell_x[box], vars->gpu_Invcell_y[box], + vars->gpu_Invcell_z[box], axis, halfAx, atomCount, r_max, step, key, + seed, BETA); + else + BrownianMotionRotateKernel<<>>( + vars->gpu_startAtomIdx, vars->gpu_x, vars->gpu_y, vars->gpu_z, + vars->gpu_mTorquex, vars->gpu_mTorquey, vars->gpu_mTorquez, + vars->gpu_comx, vars->gpu_comy, vars->gpu_comz, vars->gpu_r_k_x, + vars->gpu_r_k_y, vars->gpu_r_k_z, gpu_moleculeInvolved, + vars->gpu_cell_x[box], vars->gpu_cell_y[box], vars->gpu_cell_z[box], + vars->gpu_Invcell_x[box], vars->gpu_Invcell_y[box], + vars->gpu_Invcell_z[box], axis, halfAx, atomCount, r_max, step, key, + seed, BETA); + cudaDeviceSynchronize(); checkLastErrorCUDA(__FILE__, __LINE__); - cudaMemcpy(newMolPos.x, vars->gpu_x, atomCount * sizeof(double), cudaMemcpyDeviceToHost); - cudaMemcpy(newMolPos.y, vars->gpu_y, atomCount * sizeof(double), cudaMemcpyDeviceToHost); - cudaMemcpy(newMolPos.z, vars->gpu_z, atomCount * sizeof(double), cudaMemcpyDeviceToHost); - cudaMemcpy(r_k.x, vars->gpu_r_k_x, molCount * sizeof(double), cudaMemcpyDeviceToHost); - cudaMemcpy(r_k.y, vars->gpu_r_k_y, molCount * sizeof(double), cudaMemcpyDeviceToHost); - cudaMemcpy(r_k.z, vars->gpu_r_k_z, molCount * sizeof(double), cudaMemcpyDeviceToHost); + cudaMemcpy(newMolPos.x, vars->gpu_x, atomCount * sizeof(double), + cudaMemcpyDeviceToHost); + cudaMemcpy(newMolPos.y, vars->gpu_y, atomCount * sizeof(double), + cudaMemcpyDeviceToHost); + cudaMemcpy(newMolPos.z, vars->gpu_z, atomCount * sizeof(double), + cudaMemcpyDeviceToHost); + cudaMemcpy(r_k.x, vars->gpu_r_k_x, molCount * sizeof(double), + cudaMemcpyDeviceToHost); + cudaMemcpy(r_k.y, vars->gpu_r_k_y, molCount * sizeof(double), + cudaMemcpyDeviceToHost); + cudaMemcpy(r_k.z, vars->gpu_r_k_z, molCount * sizeof(double), + cudaMemcpyDeviceToHost); CUFREE(gpu_moleculeInvolved); checkLastErrorCUDA(__FILE__, __LINE__); } -template +template __global__ void BrownianMotionRotateKernel( - int *startAtomIdx, - double *gpu_x, - double *gpu_y, - double *gpu_z, - double *molTorquex, - double *molTorquey, - double *molTorquez, - double *gpu_comx, - double *gpu_comy, - double *gpu_comz, - double *gpu_r_k_x, - double *gpu_r_k_y, - double *gpu_r_k_z, - int *moleculeInvolved, - double *gpu_cell_x, - double *gpu_cell_y, - double *gpu_cell_z, - double *gpu_Invcell_x, - double *gpu_Invcell_y, - double *gpu_Invcell_z, - double3 axis, - double3 halfAx, - int atomCount, - double r_max, - ulong step, - ulong seed, - double BETA, - int *kill) -{ - //Each block takes care of one molecule + int *startAtomIdx, double *gpu_x, double *gpu_y, double *gpu_z, + double *molTorquex, double *molTorquey, double *molTorquez, + double *gpu_comx, double *gpu_comy, double *gpu_comz, double *gpu_r_k_x, + double *gpu_r_k_y, double *gpu_r_k_z, int *moleculeInvolved, + double *gpu_cell_x, double *gpu_cell_y, double *gpu_cell_z, + double *gpu_Invcell_x, double *gpu_Invcell_y, double *gpu_Invcell_z, + double3 axis, double3 halfAx, int atomCount, double r_max, ulong step, + unsigned int key, ulong seed, double BETA) { + // Each block takes care of one molecule int molIndex = moleculeInvolved[blockIdx.x]; int startIdx = startAtomIdx[molIndex]; int endIdx = startAtomIdx[molIndex + 1]; @@ -706,15 +641,17 @@ __global__ void BrownianMotionRotateKernel( __shared__ double3 com; // thread 0 will set up the matrix and update the gpu_r_k - if(threadIdx.x == 0) { - com = make_double3(gpu_comx[molIndex], gpu_comy[molIndex], gpu_comz[molIndex]); + if (threadIdx.x == 0) { + com = make_double3(gpu_comx[molIndex], gpu_comy[molIndex], + gpu_comz[molIndex]); // This section calculates the amount of rotation double stdDev = sqrt(2.0 * r_max); double btm_x = molTorquex[molIndex] * BETA * r_max; double btm_y = molTorquey[molIndex] * BETA * r_max; double btm_z = molTorquez[molIndex] * BETA * r_max; - double3 randnums = randomGaussianCoordsGPU(molIndex, step, seed, 0.0, stdDev); + double3 randnums = + randomGaussianCoordsGPU(molIndex, key, step, seed, 0.0, stdDev); double rot_x = btm_x + randnums.x; double rot_y = btm_y + randnums.y; double rot_z = btm_z + randnums.z; @@ -722,10 +659,6 @@ __global__ void BrownianMotionRotateKernel( gpu_r_k_x[molIndex] = rot_x; gpu_r_k_y[molIndex] = rot_y; gpu_r_k_z[molIndex] = rot_z; - //check for bad configuration - if(!isfinite(rot_x + rot_y + rot_z)) { - atomicAdd(kill, 1); - } // build rotation matrix double cross[3][3], tensor[3][3]; double rotLen = sqrt(rot_x * rot_x + rot_y * rot_y + rot_z * rot_z); @@ -733,17 +666,23 @@ __global__ void BrownianMotionRotateKernel( double axisy = rot_y * (1.0 / rotLen); double axisz = rot_z * (1.0 / rotLen); // build cross - cross[0][0] = 0.0; cross[0][1] = -axisz; cross[0][2] = axisy; - cross[1][0] = axisz; cross[1][1] = 0.0; cross[1][2] = -axisx; - cross[2][0] = -axisy; cross[2][1] = axisx; cross[2][2] = 0.0; + cross[0][0] = 0.0; + cross[0][1] = -axisz; + cross[0][2] = axisy; + cross[1][0] = axisz; + cross[1][1] = 0.0; + cross[1][2] = -axisx; + cross[2][0] = -axisy; + cross[2][1] = axisx; + cross[2][2] = 0.0; // build tensor int i, j; - for(i = 0; i < 3; ++i) { + for (i = 0; i < 3; ++i) { tensor[0][i] = axisx; tensor[1][i] = axisy; tensor[2][i] = axisz; } - for(i = 0; i < 3; ++i) { + for (i = 0; i < 3; ++i) { tensor[i][0] *= axisx; tensor[i][1] *= axisy; tensor[i][2] *= axisz; @@ -751,14 +690,14 @@ __global__ void BrownianMotionRotateKernel( // build matrix double s, c; sincos(rotLen, &s, &c); - for(i = 0; i < 3; ++i) { - for(j = 0; j < 3; ++j) { + for (i = 0; i < 3; ++i) { + for (j = 0; j < 3; ++j) { matrix[i][j] = 0.0; } matrix[i][i] = c; } - for(i = 0; i < 3; ++i) { - for(j = 0; j < 3; ++j) { + for (i = 0; i < 3; ++i) { + for (j = 0; j < 3; ++j) { matrix[i][j] += s * cross[i][j] + (1 - c) * tensor[i][j]; } } @@ -767,23 +706,28 @@ __global__ void BrownianMotionRotateKernel( __syncthreads(); // use stride of blockDim.x, which is 32 // each thread handles one atom rotation - for(atomIdx = startIdx + threadIdx.x; atomIdx < endIdx; atomIdx += blockDim.x) { + for (atomIdx = startIdx + threadIdx.x; atomIdx < endIdx; + atomIdx += blockDim.x) { double3 coor = make_double3(gpu_x[atomIdx], gpu_y[atomIdx], gpu_z[atomIdx]); // unwrap molecule - if(isOrthogonal) + if (isOrthogonal) UnwrapPBC3(coor, com, axis, halfAx); else - UnwrapPBCNonOrth3(coor, com, axis, halfAx, gpu_cell_x, gpu_cell_y, gpu_cell_z, - gpu_Invcell_x, gpu_Invcell_y, gpu_Invcell_z); + UnwrapPBCNonOrth3(coor, com, axis, halfAx, gpu_cell_x, gpu_cell_y, + gpu_cell_z, gpu_Invcell_x, gpu_Invcell_y, + gpu_Invcell_z); // move COM of molecule to zero coor.x -= com.x; coor.y -= com.y; coor.z -= com.z; // rotate - double newx = matrix[0][0] * coor.x + matrix[0][1] * coor.y + matrix[0][2] * coor.z; - double newy = matrix[1][0] * coor.x + matrix[1][1] * coor.y + matrix[1][2] * coor.z; - double newz = matrix[2][0] * coor.x + matrix[2][1] * coor.y + matrix[2][2] * coor.z; + double newx = + matrix[0][0] * coor.x + matrix[0][1] * coor.y + matrix[0][2] * coor.z; + double newy = + matrix[1][0] * coor.x + matrix[1][1] * coor.y + matrix[1][2] * coor.z; + double newz = + matrix[2][0] * coor.x + matrix[2][1] * coor.y + matrix[2][2] * coor.z; // move back to com coor.x = newx + com.x; @@ -791,7 +735,7 @@ __global__ void BrownianMotionRotateKernel( coor.z = newz + com.z; // wrap again - if(isOrthogonal) + if (isOrthogonal) WrapPBC3(coor, axis); else WrapPBCNonOrth3(coor, axis, gpu_cell_x, gpu_cell_y, gpu_cell_z, @@ -805,22 +749,11 @@ __global__ void BrownianMotionRotateKernel( } void BrownianMotionTranslateParticlesGPU( - VariablesCUDA *vars, - const std::vector &moleculeInvolved, - XYZArray &mForce, - XYZArray &mForceRec, - XYZArray &newMolPos, - XYZArray &newCOMs, - XYZArray &t_k, - const XYZ &boxAxes, - const double BETA, - const double t_max, - ulong step, - ulong seed, - const int box, - const bool isOrthogonal, - int *kill) -{ + VariablesCUDA *vars, const std::vector &moleculeInvolved, + XYZArray &mForce, XYZArray &mForceRec, XYZArray &newMolPos, + XYZArray &newCOMs, XYZArray &t_k, const XYZ &boxAxes, const double BETA, + const double t_max, ulong step, unsigned int key, ulong seed, const int box, + const bool isOrthogonal) { int atomCount = newMolPos.Count(); int molCount = newCOMs.Count(); int molCountInBox = moleculeInvolved.size(); @@ -829,144 +762,99 @@ void BrownianMotionTranslateParticlesGPU( int threadsPerBlock = 32; int blocksPerGrid = molCountInBox; - CUMALLOC((void **) &gpu_moleculeInvolved, molCountInBox * sizeof(int)); - - cudaMemcpy(vars->gpu_mForcex, mForce.x, molCount * sizeof(double), cudaMemcpyHostToDevice); - cudaMemcpy(vars->gpu_mForcey, mForce.y, molCount * sizeof(double), cudaMemcpyHostToDevice); - cudaMemcpy(vars->gpu_mForcez, mForce.z, molCount * sizeof(double), cudaMemcpyHostToDevice); - cudaMemcpy(vars->gpu_mForceRecx, mForceRec.x, molCount * sizeof(double), cudaMemcpyHostToDevice); - cudaMemcpy(vars->gpu_mForceRecy, mForceRec.y, molCount * sizeof(double), cudaMemcpyHostToDevice); - cudaMemcpy(vars->gpu_mForceRecz, mForceRec.z, molCount * sizeof(double), cudaMemcpyHostToDevice); - cudaMemcpy(vars->gpu_x, newMolPos.x, atomCount * sizeof(double), cudaMemcpyHostToDevice); - cudaMemcpy(vars->gpu_y, newMolPos.y, atomCount * sizeof(double), cudaMemcpyHostToDevice); - cudaMemcpy(vars->gpu_z, newMolPos.z, atomCount * sizeof(double), cudaMemcpyHostToDevice); - cudaMemcpy(vars->gpu_comx, newCOMs.x, molCount * sizeof(double), cudaMemcpyHostToDevice); - cudaMemcpy(vars->gpu_comy, newCOMs.y, molCount * sizeof(double), cudaMemcpyHostToDevice); - cudaMemcpy(vars->gpu_comz, newCOMs.z, molCount * sizeof(double), cudaMemcpyHostToDevice); - cudaMemcpy(gpu_moleculeInvolved, &moleculeInvolved[0], molCountInBox * sizeof(int), cudaMemcpyHostToDevice); + CUMALLOC((void **)&gpu_moleculeInvolved, molCountInBox * sizeof(int)); + + cudaMemcpy(vars->gpu_mForcex, mForce.x, molCount * sizeof(double), + cudaMemcpyHostToDevice); + cudaMemcpy(vars->gpu_mForcey, mForce.y, molCount * sizeof(double), + cudaMemcpyHostToDevice); + cudaMemcpy(vars->gpu_mForcez, mForce.z, molCount * sizeof(double), + cudaMemcpyHostToDevice); + cudaMemcpy(vars->gpu_mForceRecx, mForceRec.x, molCount * sizeof(double), + cudaMemcpyHostToDevice); + cudaMemcpy(vars->gpu_mForceRecy, mForceRec.y, molCount * sizeof(double), + cudaMemcpyHostToDevice); + cudaMemcpy(vars->gpu_mForceRecz, mForceRec.z, molCount * sizeof(double), + cudaMemcpyHostToDevice); + cudaMemcpy(vars->gpu_x, newMolPos.x, atomCount * sizeof(double), + cudaMemcpyHostToDevice); + cudaMemcpy(vars->gpu_y, newMolPos.y, atomCount * sizeof(double), + cudaMemcpyHostToDevice); + cudaMemcpy(vars->gpu_z, newMolPos.z, atomCount * sizeof(double), + cudaMemcpyHostToDevice); + cudaMemcpy(vars->gpu_comx, newCOMs.x, molCount * sizeof(double), + cudaMemcpyHostToDevice); + cudaMemcpy(vars->gpu_comy, newCOMs.y, molCount * sizeof(double), + cudaMemcpyHostToDevice); + cudaMemcpy(vars->gpu_comz, newCOMs.z, molCount * sizeof(double), + cudaMemcpyHostToDevice); + cudaMemcpy(gpu_moleculeInvolved, &moleculeInvolved[0], + molCountInBox * sizeof(int), cudaMemcpyHostToDevice); double3 axis = make_double3(boxAxes.x, boxAxes.y, boxAxes.z); - double3 halfAx = make_double3(boxAxes.x * 0.5, boxAxes.y * 0.5, boxAxes.z * 0.5); + double3 halfAx = + make_double3(boxAxes.x * 0.5, boxAxes.y * 0.5, boxAxes.z * 0.5); if (isOrthogonal) - BrownianMotionTranslateKernel<<< blocksPerGrid, threadsPerBlock>>>( - vars->gpu_startAtomIdx, - vars->gpu_x, - vars->gpu_y, - vars->gpu_z, - vars->gpu_mForcex, - vars->gpu_mForcey, - vars->gpu_mForcez, - vars->gpu_mForceRecx, - vars->gpu_mForceRecy, - vars->gpu_mForceRecz, - vars->gpu_comx, - vars->gpu_comy, - vars->gpu_comz, - vars->gpu_t_k_x, - vars->gpu_t_k_y, - vars->gpu_t_k_z, - gpu_moleculeInvolved, - vars->gpu_cell_x[box], - vars->gpu_cell_y[box], - vars->gpu_cell_z[box], - vars->gpu_Invcell_x[box], - vars->gpu_Invcell_y[box], - vars->gpu_Invcell_z[box], - axis, - halfAx, - atomCount, - t_max, - step, - seed, - BETA, - kill); + BrownianMotionTranslateKernel<<>>( + vars->gpu_startAtomIdx, vars->gpu_x, vars->gpu_y, vars->gpu_z, + vars->gpu_mForcex, vars->gpu_mForcey, vars->gpu_mForcez, + vars->gpu_mForceRecx, vars->gpu_mForceRecy, vars->gpu_mForceRecz, + vars->gpu_comx, vars->gpu_comy, vars->gpu_comz, vars->gpu_t_k_x, + vars->gpu_t_k_y, vars->gpu_t_k_z, gpu_moleculeInvolved, + vars->gpu_cell_x[box], vars->gpu_cell_y[box], vars->gpu_cell_z[box], + vars->gpu_Invcell_x[box], vars->gpu_Invcell_y[box], + vars->gpu_Invcell_z[box], axis, halfAx, atomCount, t_max, step, key, + seed, BETA); else - BrownianMotionTranslateKernel<<< blocksPerGrid, threadsPerBlock>>>( - vars->gpu_startAtomIdx, - vars->gpu_x, - vars->gpu_y, - vars->gpu_z, - vars->gpu_mForcex, - vars->gpu_mForcey, - vars->gpu_mForcez, - vars->gpu_mForceRecx, - vars->gpu_mForceRecy, - vars->gpu_mForceRecz, - vars->gpu_comx, - vars->gpu_comy, - vars->gpu_comz, - vars->gpu_t_k_x, - vars->gpu_t_k_y, - vars->gpu_t_k_z, - gpu_moleculeInvolved, - vars->gpu_cell_x[box], - vars->gpu_cell_y[box], - vars->gpu_cell_z[box], - vars->gpu_Invcell_x[box], - vars->gpu_Invcell_y[box], - vars->gpu_Invcell_z[box], - axis, - halfAx, - atomCount, - t_max, - step, - seed, - BETA, - kill); + BrownianMotionTranslateKernel<<>>( + vars->gpu_startAtomIdx, vars->gpu_x, vars->gpu_y, vars->gpu_z, + vars->gpu_mForcex, vars->gpu_mForcey, vars->gpu_mForcez, + vars->gpu_mForceRecx, vars->gpu_mForceRecy, vars->gpu_mForceRecz, + vars->gpu_comx, vars->gpu_comy, vars->gpu_comz, vars->gpu_t_k_x, + vars->gpu_t_k_y, vars->gpu_t_k_z, gpu_moleculeInvolved, + vars->gpu_cell_x[box], vars->gpu_cell_y[box], vars->gpu_cell_z[box], + vars->gpu_Invcell_x[box], vars->gpu_Invcell_y[box], + vars->gpu_Invcell_z[box], axis, halfAx, atomCount, t_max, step, key, + seed, BETA); cudaDeviceSynchronize(); checkLastErrorCUDA(__FILE__, __LINE__); - cudaMemcpy(newMolPos.x, vars->gpu_x, atomCount * sizeof(double), cudaMemcpyDeviceToHost); - cudaMemcpy(newMolPos.y, vars->gpu_y, atomCount * sizeof(double), cudaMemcpyDeviceToHost); - cudaMemcpy(newMolPos.z, vars->gpu_z, atomCount * sizeof(double), cudaMemcpyDeviceToHost); - cudaMemcpy(newCOMs.x, vars->gpu_comx, molCount * sizeof(double), cudaMemcpyDeviceToHost); - cudaMemcpy(newCOMs.y, vars->gpu_comy, molCount * sizeof(double), cudaMemcpyDeviceToHost); - cudaMemcpy(newCOMs.z, vars->gpu_comz, molCount * sizeof(double), cudaMemcpyDeviceToHost); - cudaMemcpy(t_k.x, vars->gpu_t_k_x, molCount * sizeof(double), cudaMemcpyDeviceToHost); - cudaMemcpy(t_k.y, vars->gpu_t_k_y, molCount * sizeof(double), cudaMemcpyDeviceToHost); - cudaMemcpy(t_k.z, vars->gpu_t_k_z, molCount * sizeof(double), cudaMemcpyDeviceToHost); + cudaMemcpy(newMolPos.x, vars->gpu_x, atomCount * sizeof(double), + cudaMemcpyDeviceToHost); + cudaMemcpy(newMolPos.y, vars->gpu_y, atomCount * sizeof(double), + cudaMemcpyDeviceToHost); + cudaMemcpy(newMolPos.z, vars->gpu_z, atomCount * sizeof(double), + cudaMemcpyDeviceToHost); + cudaMemcpy(newCOMs.x, vars->gpu_comx, molCount * sizeof(double), + cudaMemcpyDeviceToHost); + cudaMemcpy(newCOMs.y, vars->gpu_comy, molCount * sizeof(double), + cudaMemcpyDeviceToHost); + cudaMemcpy(newCOMs.z, vars->gpu_comz, molCount * sizeof(double), + cudaMemcpyDeviceToHost); + cudaMemcpy(t_k.x, vars->gpu_t_k_x, molCount * sizeof(double), + cudaMemcpyDeviceToHost); + cudaMemcpy(t_k.y, vars->gpu_t_k_y, molCount * sizeof(double), + cudaMemcpyDeviceToHost); + cudaMemcpy(t_k.z, vars->gpu_t_k_z, molCount * sizeof(double), + cudaMemcpyDeviceToHost); CUFREE(gpu_moleculeInvolved); checkLastErrorCUDA(__FILE__, __LINE__); } - -template +template __global__ void BrownianMotionTranslateKernel( - int *startAtomIdx, - double *gpu_x, - double *gpu_y, - double *gpu_z, - double *molForcex, - double *molForcey, - double *molForcez, - double *molForceRecx, - double *molForceRecy, - double *molForceRecz, - double *gpu_comx, - double *gpu_comy, - double *gpu_comz, - double *gpu_t_k_x, - double *gpu_t_k_y, - double *gpu_t_k_z, - int *moleculeInvolved, - double *gpu_cell_x, - double *gpu_cell_y, - double *gpu_cell_z, - double *gpu_Invcell_x, - double *gpu_Invcell_y, - double *gpu_Invcell_z, - double3 axis, - double3 halfAx, - int atomCount, - double t_max, - ulong step, - ulong seed, - double BETA, - int *kill) -{ - //Each block takes care of one molecule + int *startAtomIdx, double *gpu_x, double *gpu_y, double *gpu_z, + double *molForcex, double *molForcey, double *molForcez, + double *molForceRecx, double *molForceRecy, double *molForceRecz, + double *gpu_comx, double *gpu_comy, double *gpu_comz, double *gpu_t_k_x, + double *gpu_t_k_y, double *gpu_t_k_z, int *moleculeInvolved, + double *gpu_cell_x, double *gpu_cell_y, double *gpu_cell_z, + double *gpu_Invcell_x, double *gpu_Invcell_y, double *gpu_Invcell_z, + double3 axis, double3 halfAx, int atomCount, double t_max, ulong step, + unsigned int key, ulong seed, double BETA) { + // Each block takes care of one molecule int molIndex = moleculeInvolved[blockIdx.x]; int startIdx = startAtomIdx[molIndex]; int endIdx = startAtomIdx[molIndex + 1]; @@ -975,15 +863,20 @@ __global__ void BrownianMotionTranslateKernel( __shared__ double3 shift; // thread 0 will calculate the shift vector and update COM and gpu_t_k - if(threadIdx.x == 0) { - double3 com = make_double3(gpu_comx[molIndex], gpu_comy[molIndex], gpu_comz[molIndex]); + if (threadIdx.x == 0) { + double3 com = make_double3(gpu_comx[molIndex], gpu_comy[molIndex], + gpu_comz[molIndex]); // This section calculates the amount of shift double stdDev = sqrt(2.0 * t_max); - double bfm_x = (molForcex[molIndex] + molForceRecx[molIndex]) * BETA * t_max; - double bfm_y = (molForcey[molIndex] + molForceRecy[molIndex]) * BETA * t_max; - double bfm_z = (molForcez[molIndex] + molForceRecz[molIndex]) * BETA * t_max; - - double3 randnums = randomGaussianCoordsGPU(molIndex, step, seed, 0.0, stdDev); + double bfm_x = + (molForcex[molIndex] + molForceRecx[molIndex]) * BETA * t_max; + double bfm_y = + (molForcey[molIndex] + molForceRecy[molIndex]) * BETA * t_max; + double bfm_z = + (molForcez[molIndex] + molForceRecz[molIndex]) * BETA * t_max; + + double3 randnums = + randomGaussianCoordsGPU(molIndex, key, step, seed, 0.0, stdDev); shift.x = bfm_x + randnums.x; shift.y = bfm_y + randnums.y; shift.z = bfm_z + randnums.z; @@ -996,28 +889,23 @@ __global__ void BrownianMotionTranslateKernel( com.y += shift.y; com.z += shift.z; // wrap COM - if(isOrthogonal) + if (isOrthogonal) WrapPBC3(com, axis); else WrapPBCNonOrth3(com, axis, gpu_cell_x, gpu_cell_y, gpu_cell_z, gpu_Invcell_x, gpu_Invcell_y, gpu_Invcell_z); - //update COM + // update COM gpu_comx[molIndex] = com.x; gpu_comy[molIndex] = com.y; gpu_comz[molIndex] = com.z; - //check for bad configuration - if(!isfinite(shift.x + shift.y + shift.z)) { - atomicAdd(kill, 1); - } else if (shift.x > halfAx.x || shift.y > halfAx.y || shift.z > halfAx.z) { - atomicAdd(kill, 1); - } } __syncthreads(); // use stride of blockDim.x, which is 32 // each thread handles one atom translation - for(atomIdx = startIdx + threadIdx.x; atomIdx < endIdx; atomIdx += blockDim.x) { + for (atomIdx = startIdx + threadIdx.x; atomIdx < endIdx; + atomIdx += blockDim.x) { double3 coor = make_double3(gpu_x[atomIdx], gpu_y[atomIdx], gpu_z[atomIdx]); // translate the atom @@ -1025,7 +913,7 @@ __global__ void BrownianMotionTranslateKernel( coor.y += shift.y; coor.z += shift.z; // wrap coordinate - if(isOrthogonal) + if (isOrthogonal) WrapPBC3(coor, axis); else WrapPBCNonOrth3(coor, axis, gpu_cell_x, gpu_cell_y, gpu_cell_z, diff --git a/src/GPU/TransformParticlesCUDAKernel.cuh b/src/GPU/TransformParticlesCUDAKernel.cuh index 0ca63870d..f9f029945 100644 --- a/src/GPU/TransformParticlesCUDAKernel.cuh +++ b/src/GPU/TransformParticlesCUDAKernel.cuh @@ -1,228 +1,98 @@ -/******************************************************************************* -GPU OPTIMIZED MONTE CARLO (GOMC) 2.70 -Copyright (C) 2018 GOMC Group -A copy of the GNU General Public License can be found in the COPYRIGHT.txt -along with this program, also can be found at . -********************************************************************************/ -#pragma once +/****************************************************************************** +GPU OPTIMIZED MONTE CARLO (GOMC) Copyright (C) GOMC Group +A copy of the MIT License can be found in License.txt with this program or at +. +******************************************************************************/ +#ifndef TRANSFORM_PARTICLES_CUDA_KERNEL_H +#define TRANSFORM_PARTICLES_CUDA_KERNEL_H + #ifdef GOMC_CUDA -#include #include "Random123/philox.h" +#include typedef r123::Philox4x64 RNG; -static const double RAND_INTERVAL_GPU = 1.0/static_cast(ULONG_MAX); -#include -#include #include "VariablesCUDA.cuh" #include "XYZArray.h" #include "math.h" +#include +#include -void CallTranslateParticlesGPU(VariablesCUDA *vars, - const std::vector &isMoleculeInvolved, - int box, - double t_max, - double *mForcex, - double *mForcey, - double *mForcez, - ulong step, - ulong seed, - const std::vector &particleMol, - int atomCount, - int molCount, - double xAxes, - double yAxes, - double zAxes, - XYZArray &newMolPos, - XYZArray &newCOMs, - double lambdaBETA, - XYZArray &t_k, - XYZArray &molForceRecRef); +void CallTranslateParticlesGPU( + VariablesCUDA *vars, const std::vector &isMoleculeInvolved, int box, + double t_max, double *mForcex, double *mForcey, double *mForcez, + std::vector &inForceRange, ulong step, unsigned int key, ulong seed, + const std::vector &particleMol, int atomCount, int molCount, + double xAxes, double yAxes, double zAxes, XYZArray &newMolPos, + XYZArray &newCOMs, double lambdaBETA, XYZArray &t_k, + XYZArray &molForceRecRef); -void CallRotateParticlesGPU(VariablesCUDA *vars, - const std::vector &isMoleculeInvolved, - int box, - double r_max, - double *mTorquex, - double *mTorquey, - double *mTorquez, - ulong step, - ulong seed, - const std::vector &particleMol, - int atomCount, - int molCount, - double xAxes, - double yAxes, - double zAxes, - XYZArray &newMolPos, - XYZArray &newCOMs, - double lambdaBETA, - XYZArray &r_k); +void CallRotateParticlesGPU( + VariablesCUDA *vars, const std::vector &isMoleculeInvolved, int box, + double r_max, double *mTorquex, double *mTorquey, double *mTorquez, + std::vector &inForceRange, ulong step, unsigned int key, ulong seed, + const std::vector &particleMol, int atomCount, int molCount, + double xAxes, double yAxes, double zAxes, XYZArray &newMolPos, + XYZArray &newCOMs, double lambdaBETA, XYZArray &r_k); -__global__ void TranslateParticlesKernel(unsigned int numberOfMolecules, - double t_max, - double *molForcex, - double *molForcey, - double *molForcez, - ulong step, - ulong seed, - double *gpu_x, - double *gpu_y, - double *gpu_z, - int *gpu_particleMol, - int atomCount, - double xAxes, - double yAxes, - double zAxes, - double *gpu_comx, - double *gpu_comy, - double *gpu_comz, - double *gpu_cell_x, - double *gpu_cell_y, - double *gpu_cell_z, - double *gpu_Invcell_x, - double *gpu_Invcell_y, - double *gpu_Invcell_z, - int *gpu_nonOrth, - double lambdaBETA, - double *gpu_t_k_x, - double *gpu_t_k_y, - double *gpu_t_k_z, - int8_t *gpu_isMoleculeInvolved, - double *gpu_mForceRecx, - double *gpu_mForceRecy, - double *gpu_mForceRecz); +__global__ void TranslateParticlesKernel( + unsigned int numberOfMolecules, double t_max, double *molForcex, + double *molForcey, double *molForcez, int *inForceRange, ulong step, + unsigned int key, ulong seed, double *gpu_x, double *gpu_y, double *gpu_z, + int *gpu_particleMol, int atomCount, double xAxes, double yAxes, + double zAxes, double *gpu_comx, double *gpu_comy, double *gpu_comz, + double *gpu_cell_x, double *gpu_cell_y, double *gpu_cell_z, + double *gpu_Invcell_x, double *gpu_Invcell_y, double *gpu_Invcell_z, + int *gpu_nonOrth, double lambdaBETA, double *gpu_t_k_x, double *gpu_t_k_y, + double *gpu_t_k_z, int8_t *gpu_isMoleculeInvolved, double *gpu_mForceRecx, + double *gpu_mForceRecy, double *gpu_mForceRecz); -__global__ void RotateParticlesKernel(unsigned int numberOfMolecules, - double r_max, - double *molTorquex, - double *molTorquey, - double *molTorquez, - ulong step, - ulong seed, - double *gpu_x, - double *gpu_y, - double *gpu_z, - int *gpu_particleMol, - int atomCount, - double xAxes, - double yAxes, - double zAxes, - double *gpu_comx, - double *gpu_comy, - double *gpu_comz, - double *gpu_cell_x, - double *gpu_cell_y, - double *gpu_cell_z, - double *gpu_Invcell_x, - double *gpu_Invcell_y, - double *gpu_Invcell_z, - int *gpu_nonOrth, - double lambdaBETA, - double *gpu_r_k_x, - double *gpu_r_k_y, - double *gpu_r_k_z, - int8_t *gpu_isMoleculeInvolved); +__global__ void RotateParticlesKernel( + unsigned int numberOfMolecules, double r_max, double *molTorquex, + double *molTorquey, double *molTorquez, int *inForceRange, ulong step, + unsigned int key, ulong seed, double *gpu_x, double *gpu_y, double *gpu_z, + int *gpu_particleMol, int atomCount, double xAxes, double yAxes, + double zAxes, double *gpu_comx, double *gpu_comy, double *gpu_comz, + double *gpu_cell_x, double *gpu_cell_y, double *gpu_cell_z, + double *gpu_Invcell_x, double *gpu_Invcell_y, double *gpu_Invcell_z, + int *gpu_nonOrth, double lambdaBETA, double *gpu_r_k_x, double *gpu_r_k_y, + double *gpu_r_k_z, int8_t *gpu_isMoleculeInvolved); // Brownian Motion multiparticle void BrownianMotionRotateParticlesGPU( - VariablesCUDA *vars, - const std::vector &moleculeInvolved, - XYZArray &mTorque, - XYZArray &newMolPos, - XYZArray &newCOMs, - XYZArray &r_k, - const XYZ &boxAxes, - const double BETA, - const double r_max, - ulong step, - ulong seed, - const int box, - const bool isOrthogonal, - int *kill); - + VariablesCUDA *vars, const std::vector &moleculeInvolved, + XYZArray &mTorque, XYZArray &newMolPos, XYZArray &newCOMs, XYZArray &r_k, + const XYZ &boxAxes, const double BETA, const double r_max, ulong step, + unsigned int key, ulong seed, const int box, const bool isOrthogonal); void BrownianMotionTranslateParticlesGPU( - VariablesCUDA *vars, - const std::vector &moleculeInvolved, - XYZArray &mForce, - XYZArray &mForceRec, - XYZArray &newMolPos, - XYZArray &newCOMs, - XYZArray &t_k, - const XYZ &boxAxes, - const double BETA, - const double t_max, - ulong step, - ulong seed, - const int box, - const bool isOrthogonal, - int *kill); + VariablesCUDA *vars, const std::vector &moleculeInvolved, + XYZArray &mForce, XYZArray &mForceRec, XYZArray &newMolPos, + XYZArray &newCOMs, XYZArray &t_k, const XYZ &boxAxes, const double BETA, + const double t_max, ulong step, unsigned int key, ulong seed, const int box, + const bool isOrthogonal); - -template +template __global__ void BrownianMotionRotateKernel( - int *startAtomIdx, - double *gpu_x, - double *gpu_y, - double *gpu_z, - double *molTorquex, - double *molTorquey, - double *molTorquez, - double *gpu_comx, - double *gpu_comy, - double *gpu_comz, - double *gpu_r_k_x, - double *gpu_r_k_y, - double *gpu_r_k_z, - int *moleculeInvolved, - double *gpu_cell_x, - double *gpu_cell_y, - double *gpu_cell_z, - double *gpu_Invcell_x, - double *gpu_Invcell_y, - double *gpu_Invcell_z, - double3 axis, - double3 halfAx, - int atomCount, - double r_max, - ulong step, - ulong seed, - double BETA, - int *kill); - + int *startAtomIdx, double *gpu_x, double *gpu_y, double *gpu_z, + double *molTorquex, double *molTorquey, double *molTorquez, + double *gpu_comx, double *gpu_comy, double *gpu_comz, double *gpu_r_k_x, + double *gpu_r_k_y, double *gpu_r_k_z, int *moleculeInvolved, + double *gpu_cell_x, double *gpu_cell_y, double *gpu_cell_z, + double *gpu_Invcell_x, double *gpu_Invcell_y, double *gpu_Invcell_z, + double3 axis, double3 halfAx, int atomCount, double r_max, ulong step, + unsigned int key, ulong seed, double BETA); -template +template __global__ void BrownianMotionTranslateKernel( - int *startAtomIdx, - double *gpu_x, - double *gpu_y, - double *gpu_z, - double *molForcex, - double *molForcey, - double *molForcez, - double *molForceRecx, - double *molForceRecy, - double *molForceRecz, - double *gpu_comx, - double *gpu_comy, - double *gpu_comz, - double *gpu_t_k_x, - double *gpu_t_k_y, - double *gpu_t_k_z, - int *moleculeInvolved, - double *gpu_cell_x, - double *gpu_cell_y, - double *gpu_cell_z, - double *gpu_Invcell_x, - double *gpu_Invcell_y, - double *gpu_Invcell_z, - double3 axis, - double3 halfAx, - int atomCount, - double t_max, - ulong step, - ulong seed, - double BETA, - int *kill); + int *startAtomIdx, double *gpu_x, double *gpu_y, double *gpu_z, + double *molForcex, double *molForcey, double *molForcez, + double *molForceRecx, double *molForceRecy, double *molForceRecz, + double *gpu_comx, double *gpu_comy, double *gpu_comz, double *gpu_t_k_x, + double *gpu_t_k_y, double *gpu_t_k_z, int *moleculeInvolved, + double *gpu_cell_x, double *gpu_cell_y, double *gpu_cell_z, + double *gpu_Invcell_x, double *gpu_Invcell_y, double *gpu_Invcell_z, + double3 axis, double3 halfAx, int atomCount, double t_max, ulong step, + unsigned int key, ulong seed, double BETA); #endif +#endif /*TRANSFORM_PARTICLES_CUDA_KERNEL_H*/ diff --git a/src/GPU/VariablesCUDA.cuh b/src/GPU/VariablesCUDA.cuh index 38b480636..edadcb006 100644 --- a/src/GPU/VariablesCUDA.cuh +++ b/src/GPU/VariablesCUDA.cuh @@ -1,58 +1,64 @@ -/******************************************************************************* -GPU OPTIMIZED MONTE CARLO (GOMC) 2.70 -Copyright (C) 2018 GOMC Group -A copy of the GNU General Public License can be found in the COPYRIGHT.txt -along with this program, also can be found at . -********************************************************************************/ -#pragma once -#ifdef GOMC_CUDA +/****************************************************************************** +GPU OPTIMIZED MONTE CARLO (GOMC) Copyright (C) GOMC Group +A copy of the MIT License can be found in License.txt with this program or at +. +******************************************************************************/ +#ifndef VARIABLES_CUDA_H +#define VARIABLES_CUDA_H +#ifdef GOMC_CUDA +#include "EnsemblePreprocessor.h" +#include "NumLib.h" #include -#include #include -#include "EnsemblePreprocessor.h" +#include + +// Need a separate float constant for device code with the MSVC compiler +// See CUDA Programming Guide section I.4.13 for details +static const __device__ double qqFactGPU = num::qqFact; -#define gpuErrchk(ans) { gpuAssert((ans), __FILE__, __LINE__); } -inline void gpuAssert(cudaError_t code, const char *file, int line, bool abort = true) -{ +#define gpuErrchk(ans) \ + { gpuAssert((ans), __FILE__, __LINE__); } +inline void gpuAssert(cudaError_t code, const char *file, int line, + bool abort = true) { if (code != cudaSuccess) { - fprintf(stderr, "GPUassert: %s %s %d\n", cudaGetErrorString(code), file, line); - if (abort) exit(code); + fprintf(stderr, "GPUassert: %s %s %d\n", cudaGetErrorString(code), file, + line); + if (abort) + exit(code); } } -inline void checkLastErrorCUDA(const char *file, int line) -{ +inline void checkLastErrorCUDA(const char *file, int line) { cudaError_t code = cudaGetLastError(); if (code != cudaSuccess) { - fprintf(stderr, "GPUassert: %s %s %d\n", cudaGetErrorString(code), file, line); + fprintf(stderr, "GPUassert: %s %s %d\n", cudaGetErrorString(code), file, + line); exit(code); } } -inline void printFreeMemory() -{ - size_t free_byte ; - size_t total_byte ; - cudaError_t cuda_status = cudaMemGetInfo( &free_byte, &total_byte ) ; +inline void printFreeMemory() { + size_t free_byte; + size_t total_byte; + cudaError_t cuda_status = cudaMemGetInfo(&free_byte, &total_byte); - if ( cudaSuccess != cuda_status ) { + if (cudaSuccess != cuda_status) { printf("Error: cudaMemGetInfo fails, %s \n", - cudaGetErrorString(cuda_status) ); + cudaGetErrorString(cuda_status)); exit(1); } - double free_db = (double)free_byte ; - double total_db = (double)total_byte ; - double used_db = total_db - free_db ; + double free_db = (double)free_byte; + double total_db = (double)total_byte; + double used_db = total_db - free_db; printf("GPU memory usage: used = %f, free = %f MB, total = %f MB\n", - used_db / 1024.0 / 1024.0, free_db / 1024.0 / 1024.0, total_db / 1024.0 / 1024.0); + used_db / 1024.0 / 1024.0, free_db / 1024.0 / 1024.0, + total_db / 1024.0 / 1024.0); } -class VariablesCUDA -{ +class VariablesCUDA { public: - VariablesCUDA() - { + VariablesCUDA() { gpu_sigmaSq = NULL; gpu_epsilon_Cn = NULL; gpu_n = NULL; @@ -60,10 +66,13 @@ public: gpu_isMartini = NULL; gpu_count = NULL; gpu_rCut = NULL; + gpu_rCutSq = NULL; gpu_rCutLow = NULL; gpu_rOn = NULL; gpu_alpha = NULL; + gpu_alphaSq = NULL; gpu_rCutCoulomb = NULL; + gpu_rCutCoulombSq = NULL; gpu_ewald = NULL; gpu_diElectric_1 = NULL; gpu_aForcex = NULL; @@ -86,12 +95,12 @@ public: int *gpu_VDW_Kind; int *gpu_isMartini; int *gpu_count; - int *gpu_startAtomIdx; //start atom index of the molecule - double *gpu_rCut; - double *gpu_rCutCoulomb; + int *gpu_startAtomIdx; // start atom index of the molecule + double *gpu_rCut, *gpu_rCutSq; + double *gpu_rCutCoulomb, *gpu_rCutCoulombSq; double *gpu_rCutLow; double *gpu_rOn; - double *gpu_alpha; + double *gpu_alpha, *gpu_alphaSq; int *gpu_ewald; double *gpu_diElectric_1; double *gpu_x, *gpu_y, *gpu_z; @@ -113,6 +122,7 @@ public: double *gpu_aForcex, *gpu_aForcey, *gpu_aForcez; double *gpu_mForcex, *gpu_mForcey, *gpu_mForcez; double *gpu_mTorquex, *gpu_mTorquey, *gpu_mTorquez; + int *gpu_inForceRange; double *gpu_aForceRecx, *gpu_aForceRecy, *gpu_aForceRecz; double *gpu_mForceRecx, *gpu_mForceRecy, *gpu_mForceRecz; double *gpu_rMin, *gpu_expConst, *gpu_rMaxSq; @@ -129,3 +139,4 @@ public: int *gpu_cellVector, *gpu_mapParticleToCell; }; #endif +#endif /*VARIABLES_CUDA_H*/ diff --git a/src/Geometry.cpp b/src/Geometry.cpp index d4421b836..f7764f739 100644 --- a/src/Geometry.cpp +++ b/src/Geometry.cpp @@ -1,62 +1,55 @@ -/******************************************************************************* -GPU OPTIMIZED MONTE CARLO (GOMC) 2.70 -Copyright (C) 2018 GOMC Group -A copy of the GNU General Public License can be found in the COPYRIGHT.txt -along with this program, also can be found at . -********************************************************************************/ +/****************************************************************************** +GPU OPTIMIZED MONTE CARLO (GOMC) Copyright (C) GOMC Group +A copy of the MIT License can be found in License.txt with this program or at +. +******************************************************************************/ #include "Geometry.h" -#include "MolSetup.h" -#include "FFSetup.h" #include #include +#include "FFSetup.h" +#include "MolSetup.h" - -namespace -{ -//returns where p1 and p2 are found as a pair in bList, index+count if backward -int findPair(uint p1, uint p2, const BondList& bList) -{ - for(uint i = 0; i < bList.count; ++i) { - if(bList.part1[i] == p1 && bList.part2[i] == p2) +namespace { +// returns where p1 and p2 are found as a pair in bList, index+count if backward +int findPair(uint p1, uint p2, const BondList &bList) { + for (uint i = 0; i < bList.count; ++i) { + if (bList.part1[i] == p1 && bList.part2[i] == p2) return i; else if (bList.part1[i] == p2 && bList.part2[i] == p1) return i + bList.count; } return -1; } -} +} // namespace Nonbond::Nonbond() : part1(NULL), part2(NULL), count(0) {} -Nonbond::~Nonbond() -{ +Nonbond::~Nonbond() { delete[] part1; delete[] part2; } - -void Nonbond::Init(const mol_setup::MolKind& molData) -{ +void Nonbond::Init(const mol_setup::MolKind &molData) { unsigned int numAtoms = molData.atoms.size(); - //no nonbonded atoms + // no nonbonded atoms if (numAtoms < 5) { return; } std::vector part1Vec; std::vector part2Vec; - //because vector is weird + // because vector is weird std::vector nonBondedAtoms(numAtoms); - //find all the atoms that do not appear in an angle or dihedral - //with the target atom (not checking bonds because either it's - //diatomic or all bonds are part of angles - //Also, ignore any index less than i to avoid double counting + // find all the atoms that do not appear in an angle or dihedral + // with the target atom (not checking bonds because either it's + // diatomic or all bonds are part of angles + // Also, ignore any index less than i to avoid double counting for (unsigned int i = 0; i < numAtoms; ++i) { nonBondedAtoms.assign(i, 0); nonBondedAtoms.insert(nonBondedAtoms.end(), numAtoms - i, 1); for (unsigned int j = 0; j < molData.angles.size(); ++j) { - const mol_setup::Angle& ang = molData.angles[j]; + const mol_setup::Angle &ang = molData.angles[j]; if (ang.a0 == i || ang.a1 == i || ang.a2 == i) { nonBondedAtoms[ang.a0] = 0; nonBondedAtoms[ang.a1] = 0; @@ -64,7 +57,7 @@ void Nonbond::Init(const mol_setup::MolKind& molData) } } for (unsigned int j = 0; j < molData.dihedrals.size(); ++j) { - const mol_setup::Dihedral& dih = molData.dihedrals[j]; + const mol_setup::Dihedral &dih = molData.dihedrals[j]; if (dih.a0 == i || dih.a1 == i || dih.a2 == i || dih.a3 == i) { nonBondedAtoms[dih.a0] = 0; nonBondedAtoms[dih.a1] = 0; @@ -72,7 +65,7 @@ void Nonbond::Init(const mol_setup::MolKind& molData) nonBondedAtoms[dih.a3] = 0; } } - //starting at i+1 to ignore double counting + // starting at i+1 to ignore double counting for (unsigned int j = i + 1; j < nonBondedAtoms.size(); ++j) { if (nonBondedAtoms[j] == 1) { part1Vec.push_back(i); @@ -87,35 +80,32 @@ void Nonbond::Init(const mol_setup::MolKind& molData) std::copy(part2Vec.begin(), part2Vec.end(), part2); } - - -void Nonbond_1_4::Init(const mol_setup::MolKind& molData) -{ +void Nonbond_1_4::Init(const mol_setup::MolKind &molData) { unsigned int numAtoms = molData.atoms.size(); - //no nonbonded atoms + // no nonbonded atoms if (numAtoms < 4) { return; } std::vector part1Vec; std::vector part2Vec; - //because vector is weird + // because vector is weird std::vector nonBondedAtoms(numAtoms); - //find all the atoms that do not appear in an angle - //with the target atom (not checking bonds because either it's - //diatomic or all bonds are part of angles - //Also, ignore any index less than i to avoid double counting + // find all the atoms that do not appear in an angle + // with the target atom (not checking bonds because either it's + // diatomic or all bonds are part of angles + // Also, ignore any index less than i to avoid double counting for (unsigned int i = 0; i < numAtoms; ++i) { nonBondedAtoms.assign(i, 0); nonBondedAtoms.insert(nonBondedAtoms.end(), numAtoms - i, 0); for (unsigned int j = 0; j < molData.dihedrals.size(); ++j) { - const mol_setup::Dihedral& dih = molData.dihedrals[j]; + const mol_setup::Dihedral &dih = molData.dihedrals[j]; if (dih.a0 == i || dih.a3 == i) { nonBondedAtoms[dih.a0] = 1; nonBondedAtoms[dih.a3] = 1; } } - //starting at i+1 to ignore double counting + // starting at i+1 to ignore double counting for (unsigned int j = i + 1; j < nonBondedAtoms.size(); ++j) { if (nonBondedAtoms[j] == 1) { part1Vec.push_back(i); @@ -130,36 +120,33 @@ void Nonbond_1_4::Init(const mol_setup::MolKind& molData) std::copy(part2Vec.begin(), part2Vec.end(), part2); } - -void Nonbond_1_3::Init(const mol_setup::MolKind& molData) -{ +void Nonbond_1_3::Init(const mol_setup::MolKind &molData) { unsigned int numAtoms = molData.atoms.size(); - //no nonbonded atoms + // no nonbonded atoms if (numAtoms < 3) { return; } std::vector part1Vec; std::vector part2Vec; - //because vector is weird + // because vector is weird std::vector nonBondedAtoms(numAtoms); - //find all the atoms that form angle - //with the target atom (not checking bonds because either it's - //diatomic or all bonds are part of angles - //Also, ignore any index less than i to avoid double counting + // find all the atoms that form angle + // with the target atom (not checking bonds because either it's + // diatomic or all bonds are part of angles + // Also, ignore any index less than i to avoid double counting for (unsigned int i = 0; i < numAtoms; ++i) { nonBondedAtoms.assign(i, 0); nonBondedAtoms.insert(nonBondedAtoms.end(), numAtoms - i, 0); - for (unsigned int j = 0; j < molData.angles.size(); ++j) { - const mol_setup::Angle& ang = molData.angles[j]; + const mol_setup::Angle &ang = molData.angles[j]; if (ang.a0 == i || ang.a2 == i) { nonBondedAtoms[ang.a0] = 1; nonBondedAtoms[ang.a2] = 1; } } - //starting at i+1 to ignore double counting + // starting at i+1 to ignore double counting for (unsigned int j = i + 1; j < nonBondedAtoms.size(); ++j) { if (nonBondedAtoms[j] == 1) { part1Vec.push_back(i); @@ -174,17 +161,14 @@ void Nonbond_1_3::Init(const mol_setup::MolKind& molData) std::copy(part2Vec.begin(), part2Vec.end(), part2); } - - -void EwaldNonbond::Init(const mol_setup::MolKind& molData) -{ +void EwaldNonbond::Init(const mol_setup::MolKind &molData) { unsigned int numAtoms = molData.atoms.size(); std::vector part1Vec; std::vector part2Vec; std::vector nonBondedAtoms(numAtoms); - //find all possible pairs + // find all possible pairs for (unsigned int i = 0; i < numAtoms; ++i) { - //starting at i+1 to ignore double counting + // starting at i+1 to ignore double counting for (unsigned int j = i + 1; j < numAtoms; ++j) { part1Vec.push_back(i); @@ -198,9 +182,7 @@ void EwaldNonbond::Init(const mol_setup::MolKind& molData) std::copy(part2Vec.begin(), part2Vec.end(), part2); } - -void BondList::Init(const std::vector& bonds) -{ +void BondList::Init(const std::vector &bonds) { count = bonds.size(); part1 = new uint[count]; part2 = new uint[count]; @@ -212,10 +194,9 @@ void BondList::Init(const std::vector& bonds) } } -bool BondList::IsBonded(const uint &ai, const uint &aj) -{ - for(uint i = 0; i < count; ++i) { - if(part1[i] == ai && part2[i] == aj) +bool BondList::IsBonded(const uint &ai, const uint &aj) { + for (uint i = 0; i < count; ++i) { + if (part1[i] == ai && part2[i] == aj) return true; else if (part1[i] == aj && part2[i] == ai) return true; @@ -225,98 +206,82 @@ bool BondList::IsBonded(const uint &ai, const uint &aj) BondList::BondList() : part1(NULL), part2(NULL), kinds(NULL), count(0) {} -BondList::~BondList() -{ +BondList::~BondList() { delete[] part1; delete[] part2; delete[] kinds; } +GeomFeature::GeomFeature(uint atomsPer) + : bondsPer(atomsPer - 1), bondIndices(NULL), kinds(NULL), count(0) {} - - -GeomFeature::GeomFeature(uint atomsPer) : bondsPer(atomsPer - 1), - bondIndices(NULL), kinds(NULL), count(0) {} - -GeomFeature::~GeomFeature() -{ +GeomFeature::~GeomFeature() { delete[] bondIndices; delete[] kinds; } -void GeomFeature::Init(const std::vector& angles, const BondList& bList) -{ +void GeomFeature::Init(const std::vector &angles, + const BondList &bList) { count = angles.size(); if (count == 0) return; - //find corresponding bond indices + // find corresponding bond indices kinds = new uint[count]; bondIndices = new uint[count * bondsPer]; int bondCounter = 0; for (uint i = 0; i < angles.size(); ++i) { - bondIndices[bondCounter] = - findPair(angles[i].a0, angles[i].a1, bList); + bondIndices[bondCounter] = findPair(angles[i].a0, angles[i].a1, bList); ++bondCounter; - bondIndices[bondCounter] = - findPair(angles[i].a1, angles[i].a2, bList); + bondIndices[bondCounter] = findPair(angles[i].a1, angles[i].a2, bList); ++bondCounter; kinds[i] = angles[i].kind; } } -void GeomFeature::Init(const std::vector& dihs, const BondList& bList) -{ +void GeomFeature::Init(const std::vector &dihs, + const BondList &bList) { count = dihs.size(); if (count == 0) return; - //find corresponding bond indices + // find corresponding bond indices kinds = new uint[count]; bondIndices = new uint[count * bondsPer]; int bondCounter = 0; for (uint i = 0; i < dihs.size(); ++i) { - bondIndices[bondCounter] = - findPair(dihs[i].a0, dihs[i].a1, bList); + bondIndices[bondCounter] = findPair(dihs[i].a0, dihs[i].a1, bList); ++bondCounter; - bondIndices[bondCounter] = - findPair(dihs[i].a1, dihs[i].a2, bList); + bondIndices[bondCounter] = findPair(dihs[i].a1, dihs[i].a2, bList); ++bondCounter; - bondIndices[bondCounter] = - findPair(dihs[i].a2, dihs[i].a3, bList); + bondIndices[bondCounter] = findPair(dihs[i].a2, dihs[i].a3, bList); ++bondCounter; kinds[i] = dihs[i].kind; } } -void GeomFeature::Init(const std::vector& imps, const BondList& bList) -{ +void GeomFeature::Init(const std::vector &imps, + const BondList &bList) { count = imps.size(); if (count == 0) return; - //find corresponding bond indices + // find corresponding bond indices kinds = new uint[count]; bondIndices = new uint[count * bondsPer]; int bondCounter = 0; for (uint i = 0; i < imps.size(); ++i) { - bondIndices[bondCounter] = - findPair(imps[i].a0, imps[i].a1, bList); + bondIndices[bondCounter] = findPair(imps[i].a0, imps[i].a1, bList); ++bondCounter; - bondIndices[bondCounter] = - findPair(imps[i].a1, imps[i].a2, bList); + bondIndices[bondCounter] = findPair(imps[i].a1, imps[i].a2, bList); ++bondCounter; - bondIndices[bondCounter] = - findPair(imps[i].a2, imps[i].a3, bList); + bondIndices[bondCounter] = findPair(imps[i].a2, imps[i].a3, bList); ++bondCounter; kinds[i] = imps[i].kind; } } - -void SortedNonbond::Init(const Nonbond& nb, const uint numAtoms) -{ - +void SortedNonbond::Init(const Nonbond &nb, const uint numAtoms) { std::vector partnerVec; uint oldSize = 0; subdiv.Init(numAtoms); @@ -329,7 +294,7 @@ void SortedNonbond::Init(const Nonbond& nb, const uint numAtoms) partnerVec.push_back(nb.part1[j]); } subdiv.Set(i, oldSize, partnerVec.size() - oldSize); - //maybe sorting will improve access patterns? + // maybe sorting will improve access patterns? std::sort(partnerVec.begin() + oldSize, partnerVec.end()); } partners = new uint[partnerVec.size()]; diff --git a/src/Geometry.h b/src/Geometry.h index 65fa28d18..a00a522a7 100644 --- a/src/Geometry.h +++ b/src/Geometry.h @@ -1,20 +1,19 @@ -/******************************************************************************* -GPU OPTIMIZED MONTE CARLO (GOMC) 2.70 -Copyright (C) 2018 GOMC Group -A copy of the GNU General Public License can be found in the COPYRIGHT.txt -along with this program, also can be found at . -********************************************************************************/ +/****************************************************************************** +GPU OPTIMIZED MONTE CARLO (GOMC) Copyright (C) GOMC Group +A copy of the MIT License can be found in License.txt with this program or at +. +******************************************************************************/ #ifndef GEOMETRY_H #define GEOMETRY_H -#include "BasicTypes.h" -#include "SubdividedArray.h" #include #include -namespace mol_setup -{ +#include "BasicTypes.h" +#include "SubdividedArray.h" + +namespace mol_setup { class Atom; class Bond; class Angle; @@ -22,145 +21,119 @@ class Dihedral; class Improper; class MolKind; -} -namespace ff_setup -{ +} // namespace mol_setup +namespace ff_setup { class Bond; class FFBase; -} +} // namespace ff_setup class FFSetup; // for 1-5 and more interaction struct Nonbond { - uint* part1; - uint* part2; + uint *part1; + uint *part2; uint count; - virtual void Init(const mol_setup::MolKind& molData); + virtual void Init(const mol_setup::MolKind &molData); Nonbond(); ~Nonbond(); }; // for 1-4 interaction struct Nonbond_1_4 : public Nonbond { - virtual void Init(const mol_setup::MolKind& molData); + virtual void Init(const mol_setup::MolKind &molData); }; // for 1-3 interaction, used for Martini ForceField struct Nonbond_1_3 : public Nonbond { - virtual void Init(const mol_setup::MolKind& molData); + virtual void Init(const mol_setup::MolKind &molData); }; // for ewald correction energy calculation struct EwaldNonbond : public Nonbond { - virtual void Init(const mol_setup::MolKind& molData); - - + virtual void Init(const mol_setup::MolKind &molData); }; - -//!List of all pairs of particles in bonds. +//! List of all pairs of particles in bonds. struct BondList { - uint* part1; - uint* part2; - uint* kinds; + uint *part1; + uint *part2; + uint *kinds; uint count; - void Init(const std::vector& bonds); + void Init(const std::vector &bonds); bool IsBonded(const uint &i, const uint &j); BondList(); ~BondList(); }; -//!List describing a geometry feature of a molecule by the bonds it contains. +//! List describing a geometry feature of a molecule by the bonds it contains. /*!Contains bond indices as used in bondlist, bonds greater than bondList.count * represent bonds that need to be flipped to describe the feature in the same * order as the PSF file (head to tail). Bonds are used to avoid recalcuating * vectors */ -class GeomFeature -{ +class GeomFeature { public: - - //!Prepares topology data for a geometry feature - void Init(const std::vector& angles, const BondList& bList); - void Init(const std::vector& dihs, const BondList& bList); - void Init(const std::vector& imps, const BondList& bList); + //! Prepares topology data for a geometry feature + void Init(const std::vector &angles, const BondList &bList); + void Init(const std::vector &dihs, + const BondList &bList); + void Init(const std::vector &imps, + const BondList &bList); explicit GeomFeature(uint atomsPer); ~GeomFeature(); - //Return number of features in molecule - uint Count() const - { - return count; - } + // Return number of features in molecule + uint Count() const { return count; } - - //!return bondIndex of a bond in a feature + //! return bondIndex of a bond in a feature //!/param feature index of angle/dihedral; in [0, Count) //!/param b index of bond within feature; in [0, bondsPer) - uint GetBond(uint feature, uint b) const - { + uint GetBond(uint feature, uint b) const { assert((feature * bondsPer + b) < (count * bondsPer)); return bondIndices[feature * bondsPer + b]; } - //!returns kind index of feature i - uint GetKind(uint i) const - { - return kinds[i]; - } - + //! returns kind index of feature i + uint GetKind(uint i) const { return kinds[i]; } private: - //number of bonds per feature e.g. dihedral = 3, angle = 2 etc + // number of bonds per feature e.g. dihedral = 3, angle = 2 etc uint bondsPer; - //bond indices, size = count * bondsPer - //bonds needing reversal are represented as index + bondCount - uint* bondIndices; - //feature kind indices, size = count - uint* kinds; - //number of features. If count == 0, do not attempt to deref the arrays + // bond indices, size = count * bondsPer + // bonds needing reversal are represented as index + bondCount + uint *bondIndices; + // feature kind indices, size = count + uint *kinds; + // number of features. If count == 0, do not attempt to deref the arrays uint count; }; +// List of all pairs that interact via nonbonded LJ potentials, i.e. all pairs +// that are at least 4 bonds apart. - -//List of all pairs that interact via nonbonded LJ potentials, i.e. all pairs -//that are at least 4 bonds apart. - -//List of all pairs that interact via nonbonded LJ potentials, i.e. all pairs -//that are at least 4 bonds apart. -//Sorted (redundantly) into a series of lists of all partners of each particle -class SortedNonbond -{ +// List of all pairs that interact via nonbonded LJ potentials, i.e. all pairs +// that are at least 4 bonds apart. +// Sorted (redundantly) into a series of lists of all partners of each particle +class SortedNonbond { public: - //!Returns iterable pointer to first pair containing atom - const uint* Begin(uint atom) const - { - return partners + subdiv.Begin(atom); - } - //!Returns pointer to position after the last pair containing atom - const uint* End(uint atom) const - { - return partners + subdiv.End(atom); - } + //! Returns iterable pointer to first pair containing atom + const uint *Begin(uint atom) const { return partners + subdiv.Begin(atom); } + //! Returns pointer to position after the last pair containing atom + const uint *End(uint atom) const { return partners + subdiv.End(atom); } - //!Initialize from a nonbond structure - void Init(const Nonbond& nb, uint numAtoms); + //! Initialize from a nonbond structure + void Init(const Nonbond &nb, uint numAtoms); SortedNonbond() : partners(NULL) {} - ~SortedNonbond() - { - delete[] partners; - } + ~SortedNonbond() { delete[] partners; } private: - uint* partners; + uint *partners; SubdividedArray subdiv; }; - -#endif +#endif /*GEOMETRY_H*/ diff --git a/src/HistOutput.cpp b/src/HistOutput.cpp index a750a6f61..351e8cf9f 100644 --- a/src/HistOutput.cpp +++ b/src/HistOutput.cpp @@ -1,18 +1,17 @@ -/******************************************************************************* -GPU OPTIMIZED MONTE CARLO (GOMC) 2.70 -Copyright (C) 2018 GOMC Group -A copy of the GNU General Public License can be found in the COPYRIGHT.txt -along with this program, also can be found at . -********************************************************************************/ +/****************************************************************************** +GPU OPTIMIZED MONTE CARLO (GOMC) Copyright (C) GOMC Group +A copy of the MIT License can be found in License.txt with this program or at +. +******************************************************************************/ #include "HistOutput.h" -#include "PDBConst.h" -#include "OutConst.h" -#include "ConfigSetup.h" #include -Histogram::Histogram(OutputVars & v) -{ +#include "ConfigSetup.h" +#include "OutConst.h" +#include "PDBConst.h" + +Histogram::Histogram(OutputVars &v) { this->var = &v; total = NULL; for (uint b = 0; b < BOXES_WITH_U_NB; b++) { @@ -22,45 +21,43 @@ Histogram::Histogram(OutputVars & v) } } -void Histogram::Init(pdb_setup::Atoms const& atoms, - config_setup::Output const& output) -{ +void Histogram::Init(pdb_setup::Atoms const &atoms, + config_setup::Output const &output) { stepsPerSample = output.state.files.hist.stepsPerHistSample; stepsPerOut = output.statistics.settings.hist.frequency; enableOut = output.statistics.settings.hist.enable; if (enableOut) { total = new uint[var->numKinds]; - //Set each kind's initial count to 0 + // Set each kind's initial count to 0 for (uint k = 0; k < var->numKinds; ++k) { total[k] = 0; } - //Assign arrays for boxes of interest + // Assign arrays for boxes of interest for (uint b = 0; b < BOXES_WITH_U_NB; ++b) { name[b] = new std::string[var->numKinds]; molCount[b] = new uint *[var->numKinds]; outF[b] = new std::ofstream[var->numKinds]; for (uint k = 0; k < var->numKinds; ++k) { #if GOMC_LIB_MPI - name[b][k] = pathToReplicaOutputDirectory + GetFName( output.state.files.hist.histName, - output.state.files.hist.number, - output.state.files.hist.letter, - b, k); + name[b][k] = pathToReplicaOutputDirectory + + GetFName(output.state.files.hist.histName, + output.state.files.hist.number, + output.state.files.hist.letter, b, k); #else name[b][k] = GetFName(output.state.files.hist.histName, output.state.files.hist.number, - output.state.files.hist.letter, - b, k); + output.state.files.hist.letter, b, k); #endif } } - //Figure out total of each kind of molecule in ALL boxes, including - //reservoirs + // Figure out total of each kind of molecule in ALL boxes, including + // reservoirs for (uint b = 0; b < BOX_TOTAL; ++b) { for (uint k = 0; k < var->numKinds; ++k) { total[k] += var->molLookupRef->NumKindInBox(k, b); } } - //Allocate and initialize to zero bin for maximum # of particles + // Allocate and initialize to zero bin for maximum # of particles for (uint b = 0; b < BOXES_WITH_U_NB; ++b) { for (uint k = 0; k < var->numKinds; ++k) { // + 1 for case where all particles of kind k are in 1 box @@ -74,26 +71,28 @@ void Histogram::Init(pdb_setup::Atoms const& atoms, } } -Histogram::~Histogram() -{ - if (total != NULL) delete[] total; +Histogram::~Histogram() { + if (total != NULL) + delete[] total; for (uint b = 0; b < BOXES_WITH_U_NB; ++b) { - if (name[b] != NULL) delete[] name[b]; + if (name[b] != NULL) + delete[] name[b]; if (molCount[b] != NULL) { for (uint k = 0; k < var->numKinds; ++k) { delete[] molCount[b][k]; } delete[] molCount[b]; } - if (outF[b] != NULL) delete[] outF[b]; + if (outF[b] != NULL) + delete[] outF[b]; } } -void Histogram::Sample(const ulong step) -{ - //Don't output until equilibrated. - if ((step) < stepsTillEquil) return; - //If equilibrated, add to correct bin for each type in each box. +void Histogram::Sample(const ulong step) { + // Don't output until equilibrated. + if ((step) < stepsTillEquil) + return; + // If equilibrated, add to correct bin for each type in each box. if ((step + 1) % stepsPerSample == 0) { for (uint b = 0; b < BOXES_WITH_U_NB; ++b) { for (uint k = 0; k < var->numKinds; ++k) { @@ -104,11 +103,11 @@ void Histogram::Sample(const ulong step) } } -void Histogram::DoOutput(const ulong step) -{ - //Don't output until equilibrated. - if ((step) < stepsTillEquil) return; - //Write to histogram file, if equilibrated. +void Histogram::DoOutput(const ulong step) { + // Don't output until equilibrated. + if ((step) < stepsTillEquil) + return; + // Write to histogram file, if equilibrated. if ((step + 1) % stepsPerOut == 0) { GOMC_EVENT_START(1, GomcProfileEvent::DIST_OUTPUT); for (uint b = 0; b < BOXES_WITH_U_NB; ++b) { @@ -117,7 +116,7 @@ void Histogram::DoOutput(const ulong step) if (outF[b][k].is_open()) PrintKindHist(b, k); else - std::cerr << "Unable to write to file \"" << name[b][k] << "\" " + std::cerr << "Unable to write to file \"" << name[b][k] << "\" " << "(histogram file)" << std::endl; outF[b][k].close(); } @@ -126,21 +125,20 @@ void Histogram::DoOutput(const ulong step) } } -void Histogram::DoOutputRestart(const ulong step){} +void Histogram::DoOutputRestart(const ulong step) {} -void Histogram::PrintKindHist(const uint b, const uint k) -{ +void Histogram::PrintKindHist(const uint b, const uint k) { for (uint n = 0; n < total[k] + 1; ++n) { - if ( molCount[b][k][n] != 0 ) - outF[b][k] << n << " " << molCount[b][k][n] << std::endl;; + if (molCount[b][k][n] != 0) + outF[b][k] << n << " " << molCount[b][k][n] << std::endl; + ; } } -std::string Histogram::GetFName(std::string const& histName, - std::string const& histNum, - std::string const& histLetter, - const uint box, const uint kind) -{ +std::string Histogram::GetFName(std::string const &histName, + std::string const &histNum, + std::string const &histLetter, const uint box, + const uint kind) { std::stringstream sstrm; std::string strKind, fName = "n", strBox; sstrm << (kind + 1); @@ -149,7 +147,7 @@ std::string Histogram::GetFName(std::string const& histName, fName += histName; fName += histNum; fName += histLetter; - if ( BOXES_WITH_U_NB > 1 ) { + if (BOXES_WITH_U_NB > 1) { fName += "_box"; sstrm << box; sstrm >> strBox; diff --git a/src/HistOutput.h b/src/HistOutput.h index 189e21fd1..adac1c77e 100644 --- a/src/HistOutput.h +++ b/src/HistOutput.h @@ -1,51 +1,49 @@ -/******************************************************************************* -GPU OPTIMIZED MONTE CARLO (GOMC) 2.70 -Copyright (C) 2018 GOMC Group -A copy of the GNU General Public License can be found in the COPYRIGHT.txt -along with this program, also can be found at . -********************************************************************************/ +/****************************************************************************** +GPU OPTIMIZED MONTE CARLO (GOMC) Copyright (C) GOMC Group +A copy of the MIT License can be found in License.txt with this program or at +. +******************************************************************************/ #ifndef HIST_OUTPUT_H #define HIST_OUTPUT_H -#include #include +#include -#include "OutputAbstracts.h" -#include "OutputVars.h" #include "../lib/BasicTypes.h" //For ulong, uint #include "../lib/StrLib.h" -#include "PDBSetup.h" //For atoms class. #include "EnergyTypes.h" +#include "OutputAbstracts.h" +#include "OutputVars.h" +#include "PDBSetup.h" //For atoms class. struct Histogram : OutputableBase { - - Histogram(OutputVars & v); + Histogram(OutputVars &v); ~Histogram(); virtual void Sample(const ulong step); - //No additional init. - virtual void Init(pdb_setup::Atoms const& atoms, - config_setup::Output const& output); + // No additional init. + virtual void Init(pdb_setup::Atoms const &atoms, + config_setup::Output const &output); virtual void DoOutput(const ulong step); virtual void DoOutputRestart(const ulong step); + private: void PrintKindHist(const uint b, const uint k); - std::string GetFName(std::string const& histName, - std::string const& histNum, - std::string const& histLetter, - const uint box, const uint totKinds); + std::string GetFName(std::string const &histName, std::string const &histNum, + std::string const &histLetter, const uint box, + const uint totKinds); - //Indices 1: boxes 2: kinds 3: count bins up to N_total - uint ** molCount[BOXES_WITH_U_NB]; - uint * total; + // Indices 1: boxes 2: kinds 3: count bins up to N_total + uint **molCount[BOXES_WITH_U_NB]; + uint *total; uint stepsPerSample; - std::ofstream * outF [BOXES_WITH_U_NB]; - std::string * name [BOXES_WITH_U_NB]; + std::ofstream *outF[BOXES_WITH_U_NB]; + std::string *name[BOXES_WITH_U_NB]; }; #endif /*HIST_OUTPUT_H*/ diff --git a/src/InputAbstracts.h b/src/InputAbstracts.h index b577b4b1c..66350cea2 100644 --- a/src/InputAbstracts.h +++ b/src/InputAbstracts.h @@ -1,60 +1,56 @@ -/******************************************************************************* -GPU OPTIMIZED MONTE CARLO (GOMC) 2.70 -Copyright (C) 2018 GOMC Group -A copy of the GNU General Public License can be found in the COPYRIGHT.txt -along with this program, also can be found at . -********************************************************************************/ +/****************************************************************************** +GPU OPTIMIZED MONTE CARLO (GOMC) Copyright (C) GOMC Group +A copy of the MIT License can be found in License.txt with this program or at +. +******************************************************************************/ #ifndef INPUT_ABSTRACTS_H #define INPUT_ABSTRACTS_H -#include #include +#include -#include "BitLib.h" //For bit check, mask generating functions -#include "StrLib.h" //For string comparison wrapper. #include "BasicTypes.h" //For ulong +#include "BitLib.h" //For bit check, mask generating functions #include "FFConst.h" #include "FixedWidthReader.h" #include "Reader.h" +#include "StrLib.h" //For string comparison wrapper. //////////////////////////// /// READ // struct ReadableBase { - virtual void Read(Reader & file) = 0; + virtual void Read(Reader &file) = 0; virtual ~ReadableBase() {} }; struct FWReadableBase { - virtual void Read(FixedWidthReader & file) = 0; + virtual void Read(FixedWidthReader &file) = 0; virtual ~FWReadableBase() {} }; struct ReadableBaseWithFirst { - virtual void Read(Reader & file, std::string const& firstVar) = 0; + virtual void Read(Reader &file, std::string const &firstVar) = 0; virtual ~ReadableBaseWithFirst() {} }; -//N is # of elements involved in search +// N is # of elements involved in search struct ReadableStepDependentBase { - virtual void Read(Reader & file, const ulong totalSteps, - std::string const& kindName) = 0; + virtual void Read(Reader &file, const ulong totalSteps, + std::string const &kindName) = 0; virtual ~ReadableStepDependentBase() {} - }; -//template -class SearchableBase -{ +// template +class SearchableBase { public: SearchableBase(uint lN) : N(lN), mask(bits::GetMasks(lN)) {} - //ubiquitous find for element identified by N maskable strings. - int Find(std::string const*const kindNames, - std::vector const& readGeomMerged, - std::string const& wild = ff::part::WILD) const - { + // ubiquitous find for element identified by N maskable strings. + int Find(std::string const *const kindNames, + std::vector const &readGeomMerged, + std::string const &wild = ff::part::WILD) const { int found = NOT_FOUND; - //NOTE: should be < N... was wrong before, wouldn't work for + // NOTE: should be < N... was wrong before, wouldn't work for // particle case... for (uint w = 0; w < N && found == NOT_FOUND; w++) for (uint i = 0; i < readGeomMerged.size() && found == NOT_FOUND; i++) @@ -64,46 +60,37 @@ class SearchableBase } private: - //Check a particular previously read item for a match, if wild - //cards are active, loop through all of them. - bool Match(std::string const*const kindNames, - std::string const& merged, - const unsigned numberOfWCBits, - std::string const& wild) const - { + // Check a particular previously read item for a match, if wild + // cards are active, loop through all of them. + bool Match(std::string const *const kindNames, std::string const &merged, + const unsigned numberOfWCBits, std::string const &wild) const { bool result = false; for (uint m = 0; m < mask[numberOfWCBits].size(); m++) result |= Match(kindNames, mask[numberOfWCBits][m], merged, wild); return result; } - //Match one particular wild card or wildcardless set and its flip - bool Match(std::string const*const kindNames, - const uint wildCardMask, - std::string const& readGeomMerged, - std::string const& wild) const - { + // Match one particular wild card or wildcardless set and its flip + bool Match(std::string const *const kindNames, const uint wildCardMask, + std::string const &readGeomMerged, std::string const &wild) const { return str::compare(SearchStr(kindNames, wildCardMask, false, wild), readGeomMerged) || str::compare(SearchStr(kindNames, wildCardMask, true, wild), readGeomMerged); } - //Gets string to use in search - std::string SearchStr(std::string const*const v, - const uint wildCardMask, - const bool flip, - std::string const& wild) const - { + // Gets string to use in search + std::string SearchStr(std::string const *const v, const uint wildCardMask, + const bool flip, std::string const &wild) const { std::string s = ""; for (uint i = 0; i < N; i++) { - uint idx = (flip ? N - 1 - i : i); + uint idx = (flip ? N - 1 - i : i); s += (bits::Check(wildCardMask, idx) ? wild : v[idx]); } return s; } uint N; - const std::vector< std::vector > mask; + const std::vector> mask; static const int NOT_FOUND = -1; }; diff --git a/src/InputFileReader.cpp b/src/InputFileReader.cpp index 1ee3fc5c3..80f513998 100644 --- a/src/InputFileReader.cpp +++ b/src/InputFileReader.cpp @@ -1,15 +1,15 @@ -/******************************************************************************* -GPU OPTIMIZED MONTE CARLO (GOMC) 2.70 -Copyright (C) 2018 GOMC Group -A copy of the GNU General Public License can be found in the COPYRIGHT.txt -along with this program, also can be found at . -********************************************************************************/ +/****************************************************************************** +GPU OPTIMIZED MONTE CARLO (GOMC) Copyright (C) GOMC Group +A copy of the MIT License can be found in License.txt with this program or at +. +******************************************************************************/ #include "InputFileReader.h" -#include -#include -#include + #include +#include #include +#include +#include /***************************** ** @@ -17,50 +17,41 @@ along with this program, also can be found at . ** *****************************/ -InputFileReader::InputFileReader(std::string inputFileName) -{ +InputFileReader::InputFileReader(std::string inputFileName) { fs.open(inputFileName.c_str(), std::fstream::in); - } -InputFileReader::InputFileReader() -{ -} +InputFileReader::InputFileReader() {} -InputFileReader::~InputFileReader() -{ - //fs.close(); +InputFileReader::~InputFileReader() { + // fs.close(); } -void InputFileReader::Open(std::string inputFileName) -{ +void InputFileReader::Open(std::string inputFileName) { fs.open(inputFileName.c_str(), std::fstream::in); - if(!fs.is_open()) { + if (!fs.is_open()) { std::cout << "Cannot open input file!" << std::endl; exit(EXIT_FAILURE); } } - /* ** Read one line from the input and seperate it into strings. ** ***** str -> components of each line will be stored here */ -bool InputFileReader::readNextLine(std::vector & str) -{ +bool InputFileReader::readNextLine(std::vector &str) { std::string line; do { if (fs.eof() || fs.bad() || fs.fail()) { return false; } std::getline(fs, line); - if(!line.size()) + if (!line.size()) line = "#"; } while (line[0] == '#' || line[0] == '\0'); std::istringstream iss(line); copy(std::istream_iterator(iss), - std::istream_iterator(), - back_inserter(str)); + std::istream_iterator(), back_inserter(str)); return true; } diff --git a/src/InputFileReader.h b/src/InputFileReader.h index 0d689ef47..6ab783939 100644 --- a/src/InputFileReader.h +++ b/src/InputFileReader.h @@ -1,24 +1,27 @@ -/******************************************************************************* -GPU OPTIMIZED MONTE CARLO (GOMC) 2.70 -Copyright (C) 2018 GOMC Group -A copy of the GNU General Public License can be found in the COPYRIGHT.txt -along with this program, also can be found at . -********************************************************************************/ -#pragma once -#include +/****************************************************************************** +GPU OPTIMIZED MONTE CARLO (GOMC) Copyright (C) GOMC Group +A copy of the MIT License can be found in License.txt with this program or at +. +******************************************************************************/ +#ifndef INPUT_FILE_READER_H +#define INPUT_FILE_READER_H + #include +#include #include -class InputFileReader -{ +class InputFileReader { private: std::fstream fs; - std::vector & split(const std::string &s, char delim, std::vector &elems); + std::vector &split(const std::string &s, char delim, + std::vector &elems); public: - bool readNextLine(std::vector & str); + bool readNextLine(std::vector &str); void Open(std::string fileName); InputFileReader(std::string fileName); InputFileReader(void); ~InputFileReader(); }; + +#endif /*INPUT_FILE_READER_H*/ diff --git a/src/Main.cpp b/src/Main.cpp index 8a157839a..0197829bd 100644 --- a/src/Main.cpp +++ b/src/Main.cpp @@ -1,55 +1,53 @@ -/******************************************************************************* -GPU OPTIMIZED MONTE CARLO (GOMC) 2.70 -Copyright (C) 2018 GOMC Group -A copy of the GNU General Public License can be found in the COPYRIGHT.txt -along with this program, also can be found at . -********************************************************************************/ +/****************************************************************************** +GPU OPTIMIZED MONTE CARLO (GOMC) Copyright (C) GOMC Group +A copy of the MIT License can be found in License.txt with this program or at +. +******************************************************************************/ +#include "GOMC_Config.h" //For version number #include "Simulation.h" -#include "GOMC_Config.h" //For version number #if GOMC_LIB_MPI #include + #include "ParallelTemperingPreprocessor.h" #endif #ifdef GOMC_CUDA -#include "cuda.h" +#include #include #endif #ifdef _OPENMP #include #endif -#include #include +#include -//find and include appropriate files for getHostname +// find and include appropriate files for getHostname #ifdef _WIN32 #include #define HOSTNAME #elif defined(__linux__) || defined(__apple__) || defined(__FreeBSD__) -#include #include #include +#include #define HOSTNAME #endif -namespace -{ -std::ostream& PrintTime(std::ostream& stream); -std::ostream& PrintHostname(std::ostream& stream); -std::ostream& PrintVersion(std::ostream& stream); +namespace { +std::ostream &PrintTime(std::ostream &stream); +std::ostream &PrintHostname(std::ostream &stream); +std::ostream &PrintVersion(std::ostream &stream); void PrintSimulationHeader(); void PrintSimulationFooter(); void PrintDebugMode(); bool CheckAndPrintEnsemble(); uint ReadNum(char *argv); -} +} // namespace void PrintHardwareInfo(); #ifdef GOMC_CUDA void PrintGPUHardwareInfo(); #endif -int main(int argc, char *argv[]) -{ +int main(int argc, char *argv[]) { #ifdef RECORD_DEBUG #ifdef GOMC_CUDA remove("gpu.debug"); @@ -59,7 +57,7 @@ int main(int argc, char *argv[]) #endif #if GOMC_LIB_MPI ParallelTemperingPreprocessor pt(argc, argv); - MultiSim * multisim = pt.checkIfValidRank() ? new MultiSim(pt) : NULL; + MultiSim *multisim = pt.checkIfValidRank() ? new MultiSim(pt) : NULL; #endif #ifndef NDEBUG PrintDebugMode(); @@ -69,76 +67,79 @@ int main(int argc, char *argv[]) #ifdef GOMC_CUDA PrintGPUHardwareInfo(); #endif - //Only run if valid ensemble was detected. + // Only run if valid ensemble was detected. if (CheckAndPrintEnsemble()) { - //FOLLOWING LINES ADDED TO OBTAIN INPUT PARAMETER FILE + // FOLLOWING LINES ADDED TO OBTAIN INPUT PARAMETER FILE std::string inputFileString; std::fstream inputFileReader; - uint numThreads; + int numThreads; - //CHECK IF ARGS/FILE PROVIDED IN CMD LINE + // CHECK IF ARGS/FILE PROVIDED IN CMD LINE if (argc < 2) { - std::cout << "Error: Input parameter file (*.dat or *.conf) not specified on command line!\n"; + std::cout << "Error: Input parameter file (*.dat or *.conf) not " + "specified on command line!\n"; exit(EXIT_FAILURE); } else { - if(argc == 2) { - //FIRST PARAMETER WILL BE FILE NAME + if (argc == 2) { + // FIRST PARAMETER WILL BE FILE NAME inputFileString = argv[1]; numThreads = 1; } else { - //SECOND PARAMETER WILL BE FILE NAME + // SECOND PARAMETER WILL BE FILE NAME inputFileString = argv[2]; - if(argv[1][0] == '+' && argv[1][1] == 'p') { + if (argv[1][0] == '+' && argv[1][1] == 'p') { numThreads = ReadNum(argv[1]); } else { std::cout << "Error: Undefined command to set number of threads!\n"; std::cout << "Use +p# command to set number of threads.\n"; exit(EXIT_FAILURE); } - } } - //SET NUMBER OF THREADS + // SET NUMBER OF THREADS #ifdef _OPENMP omp_set_num_threads(numThreads); - printf("%-40s %-d \n", "Info: Number of threads", numThreads); + printf("%-40s %-d \n", "Info: Number of OpenMP threads:", numThreads); #else - printf("%-40s %-d \n", "Info: Number of threads", 1); + printf("%-40s %-d \n", "Info: Number of OpenMP threads", 1); #endif #if defined _OPENMP && _OPENMP < 201511 printf("Warning: OpenMP version < 4.5. GOMC will not run optimally!\n"); #endif - //Print OpenMP version if recognized or OpenMP date code if not recognized. + // Print the OpenMP version if recognized or instead the OpenMP date code. #ifdef _OPENMP - std::unordered_map omp_map {{200505, "2.5"}, {200805, "3.0"}, - {201107, "3.1"}, {201307, "4.0"}, {201511, "4.5"}, {201611, "5.0 Preview 1"}, {201811, "5.0"} - }; - std::unordered_map::const_iterator match = omp_map.find(_OPENMP); + std::unordered_map omp_map{ + {200505, "2.5"}, {200805, "3.0"}, {201107, "3.1"}, + {201307, "4.0"}, {201511, "4.5"}, {201611, "5.0 Preview 1"}, + {201811, "5.0"}, {202011, "5.1"}, {202111, "5.2"}, + {202411, "6.0"}}; + auto match = omp_map.find(_OPENMP); if (match == omp_map.end()) - printf("%-40s %u\n", "Info: Compiled with OpenMP Version", _OPENMP); + printf("%-40s %d\n", "Info: Compiled with OpenMP Version:", _OPENMP); else - printf("%-40s %s\n", "Info: Compiled with OpenMP Version", match->second.c_str()); + printf("%-40s %s\n", + "Info: Compiled with OpenMP Version:", match->second.c_str()); #endif - //OPEN FILE + // OPEN FILE inputFileReader.open(inputFileString.c_str(), std::ios::in | std::ios::out); - //CHECK IF FILE IS OPENED...IF NOT OPENED EXCEPTION REASON FIRED + // CHECK IF FILE IS OPENED...IF NOT OPENED EXCEPTION REASON FIRED if (!inputFileReader.is_open()) { - std::cout << "Error: Cannot open/find " << inputFileString << - " in the directory provided!\n"; + std::cout << "Error: Cannot open/find " << inputFileString + << " in the directory provided!\n"; exit(EXIT_FAILURE); } - //CLOSE FILE TO NOW PASS TO SIMULATION + // CLOSE FILE TO NOW PASS TO SIMULATION inputFileReader.close(); - //ONCE FILE FOUND PASS STRING TO SIMULATION CLASS TO READ AND - //HANDLE PDB|PSF FILE + // ONCE FILE FOUND PASS STRING TO SIMULATION CLASS TO READ AND + // HANDLE PDB|PSF FILE #if GOMC_LIB_MPI - if(multisim != NULL) { + if (multisim != NULL) { Simulation sim(inputFileString.c_str(), multisim); sim.RunSimulation(); PrintSimulationFooter(); @@ -156,12 +157,9 @@ int main(int argc, char *argv[]) return 0; } +namespace { -namespace -{ - -void PrintSimulationHeader() -{ +void PrintSimulationHeader() { std::cout << PrintVersion << '\n' << "Info: Start Time: " << PrintTime #ifdef HOSTNAME @@ -170,8 +168,7 @@ void PrintSimulationHeader() << "\n"; } -bool CheckAndPrintEnsemble() -{ +bool CheckAndPrintEnsemble() { bool healthy = true; std::cout << "Info: GOMC COMPILED TO RUN "; #if ENSEMBLE == NVT @@ -183,50 +180,46 @@ bool CheckAndPrintEnsemble() #elif ENSEMBLE == NPT std::cout << "ISOBARIC-ISOTHERMAL"; #else - std::cerr << "CRITICAL ERROR! Preprocessor value ENSEMBLE is " - << "invalid or undefined." << std::endl - << "Code will exit."; + std::cerr << "CRITICAL ERROR! Preprocessor value ENSEMBLE is invalid or " + "undefined.\nCode will exit.\n"; healthy = false; #endif - std::cout << " ENSEMBLE." << std::endl; + std::cout << " ENSEMBLE.\n"; return healthy; } -void PrintDebugMode() -{ - std::cout << "################################################################################\n"; - std::cout << "########################## RUNNING GOMC IN DEBUG MODE ##########################\n"; - std::cout << "################################################################################\n"; +void PrintDebugMode() { + std::cout << "###############################################################" + "#################\n"; + std::cout << "########################## RUNNING GOMC IN DEBUG MODE " + "##########################\n"; + std::cout << "###############################################################" + "#################\n"; } -void PrintSimulationFooter() -{ +void PrintSimulationFooter() { std::cout << PrintVersion << '\n' << "Info: Completed at: " << PrintTime - << "Info: On hostname: " << PrintHostname - << '\n'; + << "Info: On hostname: " << PrintHostname << '\n'; } -std::ostream& PrintVersion(std::ostream& stream) -{ - stream << "Info: GOMC Version " << GOMC_VERSION_MAJOR - << '.' << GOMC_VERSION_MINOR; +std::ostream &PrintVersion(std::ostream &stream) { + stream << "Info: GOMC Version " << GOMC_VERSION_MAJOR << '.' + << GOMC_VERSION_MINOR; return stream; } -std::ostream& PrintTime(std::ostream& stream) -{ +std::ostream &PrintTime(std::ostream &stream) { time_t timer; time(&timer); stream << asctime(localtime(&timer)); return stream; } -std::ostream& PrintHostname(std::ostream& stream) -{ +std::ostream &PrintHostname(std::ostream &stream) { #ifdef HOSTNAME #ifdef _WIN32 - //setup WINSOCK + // setup WINSOCK WSADATA wsaData; WSAStartup(MAKEWORD(2, 0), &wsaData); #endif @@ -234,12 +227,12 @@ std::ostream& PrintHostname(std::ostream& stream) const int maxNameLength = 80; char hostname[maxNameLength]; gethostname(hostname, maxNameLength); - //gethostname does not guarantee null termination + // gethostname does not guarantee null termination hostname[maxNameLength - 1] = '\0'; stream << hostname; #ifdef _WIN32 - //teardown WINSOCK + // teardown WINSOCK WSACleanup(); #endif #else @@ -248,78 +241,88 @@ std::ostream& PrintHostname(std::ostream& stream) return stream; } -uint ReadNum(char *argv) -{ +uint ReadNum(char *argv) { uint thread = 0; - for(uint i = 2; argv[i] != 0; i++) { + for (uint i = 2; argv[i] != 0; i++) { thread = thread * 10 + (argv[i] - '0'); } return thread; } -} +} // namespace -void PrintHardwareInfo() -{ +void PrintHardwareInfo() { #ifdef __linux__ struct sysinfo mem; - const double megabyte = 1024 * 1024; struct utsname name; uname(&name); printf("CPU information:\n"); std::cout << std::setprecision(1) << std::fixed; - std::cout << "Info: Total number of CPUs: " << get_nprocs() << std::endl; - std::cout << "Info: Total number of CPUs available: " << sysconf(_SC_NPROCESSORS_ONLN) << std::endl; + std::cout << "Info: Total number of CPU cores: " << get_nprocs() << "\n"; + std::cout << "Info: Total number of CPU cores available: " + << sysconf(_SC_NPROCESSORS_ONLN) << "\n"; std::cout << "Info: Model name:" << std::flush; - if(system("awk -F: '/model name/ {print $2;exit}' /proc/cpuinfo") == -1) - std::cout << "Error: Couldn't retrieve CPU information" << std::endl; - std::cout << "Info: System name: " << name.sysname << std::endl; - std::cout << "Info: Release: " << name.release << std::endl; - std::cout << "Info: Version: " << name.version << std::endl; - std::cout << "Info: Kernel Architecture: " << name.machine << std::endl; - if(sysinfo(&mem) == 0) { - std::cout << "Info: Total Ram: " << mem.totalram / megabyte << "MB" << std::endl; - std::cout << "Info: Used Ram: " << mem.totalram / megabyte - mem.freeram / megabyte << "MB" << std::endl; + if (system("awk -F: '/model name/ {print $2;exit}' /proc/cpuinfo") == -1) + std::cout << "Error: Couldn't retrieve CPU information\n"; + std::cout << "Info: System name: " << name.sysname << "\n"; + std::cout << "Info: Release: " << name.release << "\n"; + std::cout << "Info: Version: " << name.version << "\n"; + std::cout << "Info: Kernel Architecture: " << name.machine << "\n"; + if (sysinfo(&mem) == 0) { + const double megabyte = 1024 * 1024; + std::cout << "Info: Total Ram: " << mem.totalram / megabyte << "MB\n"; + std::cout << "Info: Used Ram: " << (mem.totalram - mem.freeram) / megabyte + << "MB\n"; } - std::cout << "Info: Working in the current directory: " << get_current_dir_name(); - std::cout << std::endl; + char *pathname = get_current_dir_name(); + std::cout << "Info: Working in the current directory: " << pathname << "\n"; + free(pathname); #endif } #ifdef GOMC_CUDA -void PrintGPUHardwareInfo() -{ +void PrintGPUHardwareInfo() { int nDevices; - int fast = 0; - int fastIndex = 0; + int memoryClockRate; + int best = 0; + int bestIndex = 0; cudaGetDeviceCount(&nDevices); - if(nDevices == 0) { + if (nDevices == 0) { printf("There are no available device(s) that support CUDA\n"); exit(EXIT_FAILURE); } - if(nDevices <= 4) { + if (nDevices <= 4) { printf("GPU information:\n"); - for (int i = 0; i < nDevices; i++) { + for (int i = 0; i < nDevices; ++i) { cudaDeviceProp prop; cudaGetDeviceProperties(&prop, i); printf("Info: Device Number: %d\n", i); - printf("Info: Device name: %s\n", prop.name); - printf("Info: Memory Clock Rate (KHz): %d\n", prop.memoryClockRate); + printf("Info: Device Name: %s\n", prop.name); + printf("Info: Device Streaming MultiProcessors: %d\n", + prop.multiProcessorCount); + // CUDA 13 moved the memoryClockRate to a different structure +#if CUDART_VERSION < 13000 + memoryClockRate = prop.memoryClockRate; +#else + cudaDeviceGetAttribute(&memoryClockRate, cudaDevAttrMemoryClockRate, i); +#endif + printf("Info: Memory Clock Rate (KHz): %d\n", memoryClockRate); printf("Info: Memory Bus Width (bits): %d\n", prop.memoryBusWidth); - printf("Info: Peak Memory Bandwidth (GB/s): %f\n", - 2.0 * prop.memoryClockRate * (prop.memoryBusWidth / 8) / 1.0e6); - if( prop.memoryClockRate > fast) { - fast = prop.memoryClockRate; - fastIndex = i; + printf("Info: Peak Memory Bandwidth (GB/s): %.3f\n", + 2.0f * memoryClockRate * (prop.memoryBusWidth / 8) / 1.0e6f); + // Pick the GPU with the most Streaming Multiprocessors + if (prop.multiProcessorCount > best) { + best = prop.multiProcessorCount; + bestIndex = i; } } } - cudaSetDevice(fastIndex); - printf("Info: Using Device Number: %d\n", fastIndex); + cudaSetDevice(bestIndex); + printf("Info: Using Device Number: %d\n", bestIndex); } #endif diff --git a/src/MersenneTwister.h b/src/MersenneTwister.h index 468ec8ca4..66a31425d 100644 --- a/src/MersenneTwister.h +++ b/src/MersenneTwister.h @@ -58,184 +58,179 @@ #ifndef MERSENNETWISTER_H #define MERSENNETWISTER_H +#ifndef _USE_MATH_DEFINES +#define _USE_MATH_DEFINES +#endif + // Not thread safe (unless auto-initialization is avoided and each thread has // its own MTRand object) -#include +#include +#include + #include +#include #include #include -#include -#include - -#include - +#include -class MTRand -{ -// Data +class MTRand { + // Data public: - //NOTE: requires C99 support... - typedef uint32_t uint32; // unsigned integer type, at least 32 bits + // NOTE: requires C99 support... + typedef uint32_t uint32; // unsigned integer type, at least 32 bits typedef int32_t int32; - static const uint N = 624; // length of state vector - static const uint SAVE = N + 1; // length of array for save() + static const uint N = 624; // length of state vector + static const uint SAVE = N + 1; // length of array for save() // enum { N = 624 }; // length of state vector // enum { SAVE = N + 1 }; // length of array for save() + bool operator==(const MTRand &other) { + bool result = true; + for (int i = 0; i < N; ++i) { + // Save array + result &= (state[i] == other.state[i]); + } + // Seed location + result &= ((pNext - state) == (other.pNext - other.state)); + // Seed left + result &= (left == other.left); + // Seed value + result &= (seedValue == other.seedValue); + + return result; + } protected: - enum { M = 397 }; // period parameter + enum { M = 397 }; // period parameter - uint32 state[N]; // internal state - uint32 *pNext; // next value to get from state - int32 left; // number of values left before reload needed + uint32 state[N]; // internal state + uint32 *pNext; // next value to get from state + int32 left; // number of values left before reload needed uint32 seedValue; -// Methods + // Methods public: - MTRand( const uint32 oneSeed ); // initialize with a simple uint32 - MTRand( uint32 *const bigSeed, uint32 const seedLength = N ); // or array - MTRand(); // auto-initialize with /dev/urandom or time() and clock() - MTRand( const MTRand& o ); // copy + MTRand(const uint32 oneSeed); // initialize with a simple uint32 + MTRand(uint32 *const bigSeed, uint32 const seedLength = N); // or array + MTRand(); // auto-initialize with /dev/urandom or time() and clock() + MTRand(const MTRand &o); // copy // Do NOT use for CRYPTOGRAPHY without securely hashing several returned // values together, otherwise the generator state can be learned after // reading 624 consecutive values. // Access to 32-bit random numbers - uint32 randInt(); // integer in [0,2^32-1] - uint32 randInt( const uint32 n ); // integer in [0,n] for n < 2^32 - double rand(); // real number in [0,1] - double rand( const double n ); // real number in [0,n] - double randExc(); // real number in [0,1) - double randExc( const double n ); // real number in [0,n) - double randDblExc(); // real number in (0,1) - double randDblExc( const double n ); // real number in (0,n) - double operator()(); // same as rand() + uint32 randInt(); // integer in [0,2^32-1] + uint32 randInt(const uint32 n); // integer in [0,n] for n < 2^32 + double rand(); // real number in [0,1] + double rand(const double n); // real number in [0,n] + double randExc(); // real number in [0,1) + double randExc(const double n); // real number in [0,n) + double randDblExc(); // real number in (0,1) + double randDblExc(const double n); // real number in (0,n) + double operator()(); // same as rand() // Access to 53-bit random numbers (capacity of IEEE double precision) - double rand53(); // real number in [0,1) + double rand53(); // real number in [0,1) // Access to nonuniform random number distributions - double randNorm( const double mean = 0.0, const double stddev = 1.0 ); + double randNorm(const double mean = 0.0, const double stddev = 1.0); // Re-seeding functions with same behavior as initializers - void seed( const uint32 oneSeed ); - void seed( uint32 *const bigSeed, const uint32 seedLength = N ); + void seed(const uint32 oneSeed); + void seed(uint32 *const bigSeed, const uint32 seedLength = N); void seed(); // Saving and loading generator state - void save( uint32* saveArray ) const; // to array of size SAVE - void load( uint32 *const loadArray ); // from such array - friend std::ostream& operator<<( std::ostream& os, const MTRand& mtrand ); - friend std::istream& operator>>( std::istream& is, MTRand& mtrand ); + void save(uint32 *saveArray) const; // to array of size SAVE + void load(uint32 *const loadArray); // from such array + friend std::ostream &operator<<(std::ostream &os, const MTRand &mtrand); + friend std::istream &operator>>(std::istream &is, MTRand &mtrand); friend class Checkpoint; friend class CheckpointSetup; - MTRand& operator=( const MTRand& o ); + MTRand &operator=(const MTRand &o); + protected: - void initialize( const uint32 oneSeed ); + void initialize(const uint32 oneSeed); void reload(); - uint32 hiBit( const uint32 u ) const - { - return u & 0x80000000UL; - } - uint32 loBit( const uint32 u ) const - { - return u & 0x00000001UL; - } - uint32 loBits( const uint32 u ) const - { - return u & 0x7fffffffUL; - } - uint32 mixBits( const uint32 u, const uint32 v ) const - { + uint32 hiBit(const uint32 u) const { return u & 0x80000000UL; } + uint32 loBit(const uint32 u) const { return u & 0x00000001UL; } + uint32 loBits(const uint32 u) const { return u & 0x7fffffffUL; } + uint32 mixBits(const uint32 u, const uint32 v) const { return hiBit(u) | loBits(v); } - uint32 magic( const uint32 u ) const - { - return loBit(u) ? 0x9908b0dfUL : 0x0UL; - } - uint32 twist( const uint32 m, const uint32 s0, const uint32 s1 ) const - { + uint32 magic(const uint32 u) const { return loBit(u) ? 0x9908b0dfUL : 0x0UL; } + uint32 twist(const uint32 m, const uint32 s0, const uint32 s1) const { return m ^ (mixBits(s0, s1) >> 1) ^ magic(s1); } - static uint32 hash( time_t t, clock_t c ); + static uint32 hash(time_t t, clock_t c); }; // Functions are defined in order of usage to assist inlining -inline MTRand::uint32 MTRand::hash( time_t t, clock_t c ) -{ +inline MTRand::uint32 MTRand::hash(time_t t, clock_t c) { // Get a uint32 from t and c // Better than uint32(x) in case x is floating point in [0,1] // Based on code by Lawrence Kirby (fred@genesis.demon.co.uk) - static uint32 differ = 0; // guarantee time-based seeds will change + static uint32 differ = 0; // guarantee time-based seeds will change uint32 h1 = 0; - unsigned char *p = (unsigned char *) &t; - for( size_t i = 0; i < sizeof(t); ++i ) { + unsigned char *p = (unsigned char *)&t; + for (size_t i = 0; i < sizeof(t); ++i) { h1 *= UCHAR_MAX + 2U; h1 += p[i]; } uint32 h2 = 0; - p = (unsigned char *) &c; - for( size_t j = 0; j < sizeof(c); ++j ) { + p = (unsigned char *)&c; + for (size_t j = 0; j < sizeof(c); ++j) { h2 *= UCHAR_MAX + 2U; h2 += p[j]; } - return ( h1 + differ++ ) ^ h2; + return (h1 + differ++) ^ h2; } -inline void MTRand::initialize( const uint32 seed ) -{ +inline void MTRand::initialize(const uint32 seed) { // Initialize generator state with seed // See Knuth TAOCP Vol 2, 3rd Ed, p.106 for multiplier. // In previous versions, most significant bits (MSBs) of the seed affect // only MSBs of the state array. Modified 9 Jan 2002 by Makoto Matsumoto. - uint32 *s = state; uint32 *r = state; uint32 i = 1; *s++ = seed & 0xffffffffUL; - for( ; i < N; ++i ) { - *s++ = ( 1812433253UL * ( *r ^ (*r >> 30) ) + i ) & 0xffffffffUL; + for (; i < N; ++i) { + *s++ = (1812433253UL * (*r ^ (*r >> 30)) + i) & 0xffffffffUL; r++; } } -inline void MTRand::reload() -{ +inline void MTRand::reload() { // Generate N new values in state // Made clearer and faster by Matthew Bellew (matthew.bellew@home.com) static const int32 MmN = int32(M) - int32(N); // in case enums are unsigned uint32 *p = state; int32 i; - for( i = N - M; i--; ++p ) - *p = twist( p[M], p[0], p[1] ); - for( i = M; --i; ++p ) - *p = twist( p[MmN], p[0], p[1] ); - *p = twist( p[MmN], p[0], state[0] ); + for (i = N - M; i--; ++p) + *p = twist(p[M], p[0], p[1]); + for (i = M; --i; ++p) + *p = twist(p[MmN], p[0], p[1]); + *p = twist(p[MmN], p[0], state[0]); left = N, pNext = state; } -inline void MTRand::seed( const uint32 oneSeed ) -{ - +inline void MTRand::seed(const uint32 oneSeed) { std::cout << "Random number seed: " << oneSeed << std::endl; // Seed the generator with a simple uint32 initialize(oneSeed); reload(); } -inline void MTRand::seed( uint32 *const bigSeed, const uint32 seedLength ) -{ - - +inline void MTRand::seed(uint32 *const bigSeed, const uint32 seedLength) { // Seed the generator with an array of uint32's // There are 2^19937-1 possible initial states. This function allows // all of those to be accessed by providing at least 19937 bits (with a @@ -245,37 +240,36 @@ inline void MTRand::seed( uint32 *const bigSeed, const uint32 seedLength ) initialize(19650218UL); uint32 i = 1; uint32 j = 0; - uint32 k = ( N > seedLength ? N : seedLength ); - for( ; k; --k ) { - state[i] = - state[i] ^ ( (state[i - 1] ^ (state[i - 1] >> 30)) * 1664525UL ); - state[i] += ( bigSeed[j] & 0xffffffffUL ) + j; + uint32 k = (N > seedLength ? N : seedLength); + for (; k; --k) { + state[i] = state[i] ^ ((state[i - 1] ^ (state[i - 1] >> 30)) * 1664525UL); + state[i] += (bigSeed[j] & 0xffffffffUL) + j; state[i] &= 0xffffffffUL; ++i; ++j; - if( i >= N ) { + if (i >= N) { state[0] = state[N - 1]; i = 1; } - if( j >= seedLength ) j = 0; + if (j >= seedLength) + j = 0; } - for( k = N - 1; k; --k ) { + for (k = N - 1; k; --k) { state[i] = - state[i] ^ ( (state[i - 1] ^ (state[i - 1] >> 30)) * 1566083941UL ); + state[i] ^ ((state[i - 1] ^ (state[i - 1] >> 30)) * 1566083941UL); state[i] -= i; state[i] &= 0xffffffffUL; ++i; - if( i >= N ) { + if (i >= N) { state[0] = state[N - 1]; i = 1; } } - state[0] = 0x80000000UL; // MSB is 1, assuring non-zero initial array + state[0] = 0x80000000UL; // MSB is 1, assuring non-zero initial array reload(); } -inline void MTRand::seed() -{ +inline void MTRand::seed() { // Seed the generator with an array from /dev/urandom if available // Otherwise use a hash of time() and clock() values @@ -298,52 +292,47 @@ inline void MTRand::seed() */ // Was not successful, so use time() and clock() instead - seedValue = hash( time(NULL), clock() ); - seed( seedValue ); + seedValue = hash(time(NULL), clock()); + seed(seedValue); } -inline MTRand::MTRand( const uint32 oneSeed ) -{ +inline MTRand::MTRand(const uint32 oneSeed) { + seedValue = oneSeed; seed(oneSeed); } -inline MTRand::MTRand( uint32 *const bigSeed, const uint32 seedLength ) -{ +inline MTRand::MTRand(uint32 *const bigSeed, const uint32 seedLength) { seed(bigSeed, seedLength); } -inline MTRand::MTRand() -{ - seed(); -} +inline MTRand::MTRand() { seed(); } -inline MTRand::MTRand( const MTRand& o ) -{ +inline MTRand::MTRand(const MTRand &o) { const uint32 *t = o.state; uint32 *s = state; int32 i = N; - for( ; i--; *s++ = *t++ ) {} + for (; i--; *s++ = *t++) { + } left = o.left; pNext = &state[N - left]; } -inline MTRand::uint32 MTRand::randInt() -{ +inline MTRand::uint32 MTRand::randInt() { // Pull a 32-bit integer from the generator state // Every other access function simply transforms the numbers extracted here - if( left == 0 ) reload(); + if (left == 0) + reload(); --left; uint32 s1; s1 = *pNext++; s1 ^= (s1 >> 11); - s1 ^= (s1 << 7) & 0x9d2c5680UL; + s1 ^= (s1 << 7) & 0x9d2c5680UL; s1 ^= (s1 << 15) & 0xefc60000UL; - return ( s1 ^ (s1 >> 18) ); + return (s1 ^ (s1 >> 18)); } -inline MTRand::uint32 MTRand::randInt( const uint32 n ) -{ +inline MTRand::uint32 MTRand::randInt(const uint32 n) { // Find which bits are used in n // Optimized by Magnus Jonsson (magnus@smartelectronix.com) uint32 used = n; @@ -356,49 +345,35 @@ inline MTRand::uint32 MTRand::randInt( const uint32 n ) // Draw numbers until one is found in [0,n] uint32 i; do - i = randInt() & used; // toss unused bits to shorten search - while( i > n ); + i = randInt() & used; // toss unused bits to shorten search + while (i > n); return i; } -inline double MTRand::rand() -{ +inline double MTRand::rand() { return double(randInt()) * (1.0 / 4294967295.0); } -inline double MTRand::rand( const double n ) -{ - return rand() * n; -} +inline double MTRand::rand(const double n) { return rand() * n; } -inline double MTRand::randExc() -{ +inline double MTRand::randExc() { return double(randInt()) * (1.0 / 4294967296.0); } -inline double MTRand::randExc( const double n ) -{ - return randExc() * n; -} +inline double MTRand::randExc(const double n) { return randExc() * n; } -inline double MTRand::randDblExc() -{ - return ( double(randInt()) + 0.5 ) * (1.0 / 4294967296.0); +inline double MTRand::randDblExc() { + return (double(randInt()) + 0.5) * (1.0 / 4294967296.0); } -inline double MTRand::randDblExc( const double n ) -{ - return randDblExc() * n; -} +inline double MTRand::randDblExc(const double n) { return randDblExc() * n; } -inline double MTRand::rand53() -{ +inline double MTRand::rand53() { uint32 a = randInt() >> 5, b = randInt() >> 6; - return ( a * 67108864.0 + b ) * (1.0 / 9007199254740992.0); // by Isaku Wada + return (a * 67108864.0 + b) * (1.0 / 9007199254740992.0); // by Isaku Wada } -inline double MTRand::randNorm( const double mean, const double stddev ) -{ +inline double MTRand::randNorm(const double mean, const double stddev) { // Return a real number from a normal (Gaussian) distribution with given // mean and standard deviation by polar form of Box-Muller transformation double x, y, r; @@ -406,66 +381,64 @@ inline double MTRand::randNorm( const double mean, const double stddev ) x = 2.0 * rand() - 1.0; y = 2.0 * rand() - 1.0; r = x * x + y * y; - } while ( r >= 1.0 || r == 0.0 ); - double s = sqrt( -2.0 * log(r) / r ); + } while (r >= 1.0 || r == 0.0); + double s = sqrt(-2.0 * log(r) / r); return mean + x * s * stddev; } -inline double MTRand::operator()() -{ - return rand(); -} +inline double MTRand::operator()() { return rand(); } -inline void MTRand::save( uint32* saveArray ) const -{ +inline void MTRand::save(uint32 *saveArray) const { const uint32 *s = state; uint32 *sa = saveArray; int32 i = N; - for( ; i--; *sa++ = *s++ ) {} + for (; i--; *sa++ = *s++) { + } *sa = left; } -inline void MTRand::load( uint32 *const loadArray ) -{ +inline void MTRand::load(uint32 *const loadArray) { uint32 *s = state; uint32 *la = loadArray; int32 i = N; - for( ; i--; *s++ = *la++ ) {} + for (; i--; *s++ = *la++) { + } left = *la; pNext = &state[N - left]; } -inline std::ostream& operator<<( std::ostream& os, const MTRand& mtrand ) -{ +inline std::ostream &operator<<(std::ostream &os, const MTRand &mtrand) { const MTRand::uint32 *s = mtrand.state; MTRand::int32 i = mtrand.N; - for( ; i--; os << *s++ << "\t" ) {} + for (; i--; os << *s++ << "\t") { + } return os << mtrand.left; } -inline std::istream& operator>>( std::istream& is, MTRand& mtrand ) -{ +inline std::istream &operator>>(std::istream &is, MTRand &mtrand) { MTRand::uint32 *s = mtrand.state; MTRand::int32 i = mtrand.N; - for( ; i--; is >> *s++ ) {} + for (; i--; is >> *s++) { + } is >> mtrand.left; mtrand.pNext = &mtrand.state[mtrand.N - mtrand.left]; return is; } -inline MTRand& MTRand::operator=( const MTRand& o ) -{ - if( this == &o ) return (*this); +inline MTRand &MTRand::operator=(const MTRand &o) { + if (this == &o) + return (*this); const uint32 *t = o.state; uint32 *s = state; int32 i = N; - for( ; i--; *s++ = *t++ ) {} + for (; i--; *s++ = *t++) { + } left = o.left; pNext = &state[N - left]; return (*this); } -#endif // MERSENNETWISTER_H +#endif // MERSENNETWISTER_H // Change log: // diff --git a/src/MolPick.h b/src/MolPick.h index e2397d4d8..d64fdd9fa 100644 --- a/src/MolPick.h +++ b/src/MolPick.h @@ -1,15 +1,13 @@ -/******************************************************************************* -GPU OPTIMIZED MONTE CARLO (GOMC) 2.70 -Copyright (C) 2018 GOMC Group -A copy of the GNU General Public License can be found in the COPYRIGHT.txt -along with this program, also can be found at . -********************************************************************************/ +/****************************************************************************** +GPU OPTIMIZED MONTE CARLO (GOMC) Copyright (C) GOMC Group +A copy of the MIT License can be found in License.txt with this program or at +. +******************************************************************************/ #ifndef MOL_PICK_H #define MOL_PICK_H struct MolPick { uint box, kind, index, start, numAtoms; - }; #endif /*MOL_PICK_H*/ diff --git a/src/MolSetup.cpp b/src/MolSetup.cpp index 85cde953a..cf383f82c 100644 --- a/src/MolSetup.cpp +++ b/src/MolSetup.cpp @@ -1,164 +1,155 @@ -/******************************************************************************* -GPU OPTIMIZED MONTE CARLO (GOMC) 2.70 -Copyright (C) 2018 GOMC Group -A copy of the GNU General Public License can be found in the COPYRIGHT.txt -along with this program, also can be found at . -********************************************************************************/ -#include "EnsemblePreprocessor.h" +/****************************************************************************** +GPU OPTIMIZED MONTE CARLO (GOMC) Copyright (C) GOMC Group +A copy of the MIT License can be found in License.txt with this program or at +. +******************************************************************************/ #include "MolSetup.h" -#include "StrLib.h" -#include "ConfigSetup.h" //For definition of restart -#include "PDBSetup.h" //For mol names->kinds -#include "FFSetup.h" //For geometry kinds -#include "BasicTypes.h" -#include "GeomLib.h" +#include //for swap pre-c++11 compilers #include -#include //for swap (most modern compilers) -#include //for swap pre-c++11 compilers -#include //strstr - -#include +#include //strstr #include -#include // std::stringstream - +#include +#include // std::stringstream +#include //for swap (most modern compilers) +#include "BasicTypes.h" +#include "ConfigSetup.h" //For definition of restart +#include "EnsemblePreprocessor.h" +#include "FFSetup.h" //For geometry kinds +#include "GeomLib.h" +#include "PDBSetup.h" //For mol names->kinds +#include "StrLib.h" using namespace mol_setup; -bool Dihedral::operator == (const Dihedral& o) const -{ +bool Dihedral::operator==(const Dihedral &o) const { bool same = false; - if(a0 == o.a0 && a1 == o.a1 && a2 == o.a2 && a3 == o.a3) + if (a0 == o.a0 && a1 == o.a1 && a2 == o.a2 && a3 == o.a3) same = true; - if(a0 == o.a3 && a1 == o.a2 && a2 == o.a1 && a3 == o.a0) + if (a0 == o.a3 && a1 == o.a2 && a2 == o.a1 && a3 == o.a0) same = true; return same; } -bool Dihedral::operator != (const Dihedral& other) const -{ +bool Dihedral::operator!=(const Dihedral &other) const { return !(*this == other); } -bool Improper::operator == (const Improper& o) const -{ +bool Improper::operator==(const Improper &o) const { bool same = false; - if(a0 == o.a0 && a1 == o.a1 && a2 == o.a2 && a3 == o.a3) + if (a0 == o.a0 && a1 == o.a1 && a2 == o.a2 && a3 == o.a3) same = true; - //Impropers are order specific, as opposed to Dihedrals - //if(a0 == o.a3 && a1 == o.a2 && a2 == o.a1 && a3 == o.a0) + // Impropers are order specific, as opposed to Dihedrals + // if(a0 == o.a3 && a1 == o.a2 && a2 == o.a1 && a3 == o.a0) // same = true; return same; } -bool Improper::operator != (const Improper& other) const -{ +bool Improper::operator!=(const Improper &other) const { return !(*this == other); } -namespace -{ -//Assigns numerical mol kind indices to all molKinds -void AssignMolKinds(MolKind& kind, const mol_setup::MoleculeVariables& molVars, const std::string& name); -void AssignAtomKinds(MolKind& kind, const FFSetup& ffData); -void AssignBondKinds(MolKind& kind, const FFSetup& ffData); -void AssignAngleKinds(MolKind& kind, const FFSetup& ffData); -void AssignDihKinds(MolKind& kind, const FFSetup& ffData); +namespace { +// Assigns numerical mol kind indices to all molKinds +void AssignMolKinds(MolKind &kind, const mol_setup::MoleculeVariables &molVars, + const std::string &name); +void AssignAtomKinds(MolKind &kind, const FFSetup &ffData); +void AssignBondKinds(MolKind &kind, const FFSetup &ffData); +void AssignAngleKinds(MolKind &kind, const FFSetup &ffData); +void AssignDihKinds(MolKind &kind, const FFSetup &ffData); -void BriefBondKinds(MolKind& kind, const FFSetup& ffData); -void BriefAngleKinds(MolKind& kind, const FFSetup& ffData); -void BriefDihKinds(MolKind& kind, const FFSetup& ffData); +void BriefBondKinds(MolKind &kind, const FFSetup &ffData); +void BriefAngleKinds(MolKind &kind, const FFSetup &ffData); +void BriefDihKinds(MolKind &kind, const FFSetup &ffData); -//Builds kindMap from PSF file (does not include coordinates) kindMap +// Builds kindMap from PSF file (does not include coordinates) kindMap // should be empty returns number of atoms in the file, or errors::READ_ERROR if // the read failed somehow -int ReadPSF(const char* psfFilename, - const uint box, - MoleculeVariables & molVars, - MolMap& kindMap, - SizeMap& sizeMap, - MolMap * kindMapFromBox1 = NULL, - SizeMap * sizeMapFromBox1 = NULL); -//adds atoms and molecule data in psf to kindMap -//pre: stream is at !NATOMS post: stream is at end of atom section -int ReadPSFAtoms(FILE *, unsigned int nAtoms, std::vector & allAtoms, MoleculeVariables & molVars); -//adds bonds in psf to kindMap -//pre: stream is before !BONDS post: stream is in bond section just after -//the first appearance of the last molecule +int ReadPSF(const char *psfFilename, const uint box, MoleculeVariables &molVars, + MolMap &kindMap, SizeMap &sizeMap, MolMap *kindMapFromBox1 = NULL, + SizeMap *sizeMapFromBox1 = NULL); +// adds atoms and molecule data in psf to kindMap +// pre: stream is at !NATOMS post: stream is at end of atom section +int ReadPSFAtoms(FILE *, unsigned int nAtoms, + std::vector &allAtoms, + MoleculeVariables &molVars); +// adds bonds in psf to kindMap +// pre: stream is before !BONDS post: stream is in bond section just after +// the first appearance of the last molecule // int ReadPSFBonds(FILE* psf, MolMap& kindMap, - // std::vector >& firstAtom, - // const uint nbonds); -//adds angles in psf to kindMap -//pre: stream is before !NTHETA post: stream is in angle section just -//after the first appearance of the last molecule -int ReadPSFAngles(FILE* psf, MolMap& kindMap, - std::vector >& firstAtom, +// std::vector >& firstAtom, +// const uint nbonds); +// adds angles in psf to kindMap +// pre: stream is before !NTHETA post: stream is in angle section just +// after the first appearance of the last molecule +int ReadPSFAngles(FILE *psf, MolMap &kindMap, + std::vector> &firstAtom, const uint nangles); -//adds dihedrals in psf to kindMap -//pre: stream is before !NPHI post: stream is in dihedral section just -//after the first appearance of the last molecule -int ReadPSFDihedrals(FILE* psf, MolMap& kindMap, - std::vector >& firstAtom, +// adds dihedrals in psf to kindMap +// pre: stream is before !NPHI post: stream is in dihedral section just +// after the first appearance of the last molecule +int ReadPSFDihedrals(FILE *psf, MolMap &kindMap, + std::vector> &firstAtom, const uint ndihedrals); -//adds impropers in psf to kindMap -//pre: stream is before !NPHI post: stream is in dihedral section just -//after the first appearance of the last molecule -int ReadPSFImpropers(FILE* psf, MolMap& kindMap, - std::vector >& firstAtom, +// adds impropers in psf to kindMap +// pre: stream is before !NPHI post: stream is in dihedral section just +// after the first appearance of the last molecule +int ReadPSFImpropers(FILE *psf, MolMap &kindMap, + std::vector> &firstAtom, const uint ndihedrals); -//adds donors in psf to kindMap -//pre: stream is before !NDON post: stream is in acceptors (NACC) section just after -//the first appearance of the last donor +// adds donors in psf to kindMap +// pre: stream is before !NDON post: stream is in acceptors (NACC) section +// just after the first appearance of the last donor // -int ReadPSFDonors(FILE* psf, MolMap& kindMap, - std::vector >& firstAtom, - const uint nDonors); +int ReadPSFDonors(FILE *psf, MolMap &kindMap, + std::vector> &firstAtom, + const uint nDonors); -//adds acceptors in psf to kindMap -//pre: stream is before !NACC post: stream is in explicit nonbond exclusions (NNB) section just after -//the first appearance of the last donor +// adds acceptors in psf to kindMap +// pre: stream is before !NACC post: stream is in explicit nonbond exclusions +// (NNB) section just after the first appearance of the last donor // -int ReadPSFAcceptors(FILE* psf, MolMap& kindMap, - std::vector >& firstAtom, +int ReadPSFAcceptors(FILE *psf, MolMap &kindMap, + std::vector> &firstAtom, const uint nAcceptors); -//adds explicit nonbond exclusions in psf to kindMap -//pre: stream is before !NNB post: stream is in groups (NGRP) section just after -//the first appearance of the last donor +// adds explicit nonbond exclusions in psf to kindMap +// pre: stream is before !NNB post: stream is in groups (NGRP) section just +// after the first appearance of the last donor // -int ReadPSFExplicitNonbondExclusions(FILE* psf, MolMap& kindMap, - std::vector >& firstAtom, - const uint nNonbondExclusions); -//adds groups in psf to kindMap -//pre: stream is before !NGRP post: stream is in cross-terms (NCRTERM) section just after -//the first appearance of the last donor +int ReadPSFExplicitNonbondExclusions( + FILE *psf, MolMap &kindMap, + std::vector> &firstAtom, + const uint nNonbondExclusions); +// adds groups in psf to kindMap +// pre: stream is before !NGRP post: stream is in cross-terms (NCRTERM) +// section just after the first appearance of the last donor // -int ReadPSFGroups(FILE* psf, MolMap& kindMap, - std::vector >& firstAtom, - const uint nGroups); -//adds cross terms in psf to kindMap -//pre: stream is before !NGRP post: stream is in cross-terms (NCRTERM) section just after -//the first appearance of the last donor +int ReadPSFGroups(FILE *psf, MolMap &kindMap, + std::vector> &firstAtom, + const uint nGroups); +// adds cross terms in psf to kindMap +// pre: stream is before !NGRP post: stream is in cross-terms (NCRTERM) +// section just after the first appearance of the last donor // -int ReadPSFCrossTerms(FILE* psf, MolMap& kindMap, - std::vector >& firstAtom, - const uint nCrossTerms); +int ReadPSFCrossTerms(FILE *psf, MolMap &kindMap, + std::vector> &firstAtom, + const uint nCrossTerms); +} // namespace -} - - -//List of dihedrals with atom at one end, atom first -std::vector mol_setup::AtomEndDihs(const MolKind& molKind, uint atom) -{ +// List of dihedrals with atom at one end, atom first +std::vector mol_setup::AtomEndDihs(const MolKind &molKind, + uint atom) { std::vector result; typedef std::vector::const_iterator Diter; - for (Diter it = molKind.dihedrals.begin(), end = molKind.dihedrals.end(); it < end; ++it) { + for (Diter it = molKind.dihedrals.begin(), end = molKind.dihedrals.end(); + it < end; ++it) { if (it->a0 == atom || it->a3 == atom) { result.push_back(*it); } @@ -170,11 +161,12 @@ std::vector mol_setup::AtomEndDihs(const MolKind& molKind, uint atom) return result; } -std::vector mol_setup::DihsOnBond(const MolKind& molKind, uint atom, uint partner) -{ +std::vector mol_setup::DihsOnBond(const MolKind &molKind, uint atom, + uint partner) { std::vector result; typedef std::vector::const_iterator Diter; - for (Diter it = molKind.dihedrals.begin(), end = molKind.dihedrals.end(); it < end; ++it) { + for (Diter it = molKind.dihedrals.begin(), end = molKind.dihedrals.end(); + it < end; ++it) { if (it->a1 == atom && it->a2 == partner) { result.push_back(*it); } else if (it->a2 == atom && it->a1 == partner) { @@ -186,22 +178,22 @@ std::vector mol_setup::DihsOnBond(const MolKind& molKind, uint atom, u return result; } -std::vector mol_setup::DihsAll(const MolKind& molKind) -{ +std::vector mol_setup::DihsAll(const MolKind &molKind) { std::vector result; typedef std::vector::const_iterator Diter; - for (Diter it = molKind.dihedrals.begin(), end = molKind.dihedrals.end(); it < end; ++it) { + for (Diter it = molKind.dihedrals.begin(), end = molKind.dihedrals.end(); + it < end; ++it) { result.push_back(*it); } return result; } -//List of angles with atom at one end, atom first -std::vector mol_setup::AtomEndAngles(const MolKind& molKind, uint atom) -{ +// List of angles with atom at one end, atom first +std::vector mol_setup::AtomEndAngles(const MolKind &molKind, uint atom) { std::vector result; typedef std::vector::const_iterator Aiter; - for (Aiter it = molKind.angles.begin(), end = molKind.angles.end(); it < end; ++it) { + for (Aiter it = molKind.angles.begin(), end = molKind.angles.end(); it < end; + ++it) { if (it->a0 == atom || it->a2 == atom) { result.push_back(*it); } @@ -212,11 +204,11 @@ std::vector mol_setup::AtomEndAngles(const MolKind& molKind, uint atom) return result; } -std::vector mol_setup::AtomMidAngles(const MolKind& molKind, uint atom) -{ +std::vector mol_setup::AtomMidAngles(const MolKind &molKind, uint atom) { std::vector result; typedef std::vector::const_iterator Aiter; - for (Aiter it = molKind.angles.begin(), end = molKind.angles.end(); it < end; ++it) { + for (Aiter it = molKind.angles.begin(), end = molKind.angles.end(); it < end; + ++it) { if (it->a1 == atom) { result.push_back(*it); } @@ -224,12 +216,13 @@ std::vector mol_setup::AtomMidAngles(const MolKind& molKind, uint atom) return result; } -//List of angles with atom at one end, and mid in middle, atom first -std::vector mol_setup::AtomMidEndAngles(const MolKind& molKind, uint mid, uint atom) -{ +// List of angles with atom at one end, and mid in middle, atom first +std::vector mol_setup::AtomMidEndAngles(const MolKind &molKind, uint mid, + uint atom) { std::vector result; typedef std::vector::const_iterator Aiter; - for (Aiter it = molKind.angles.begin(), end = molKind.angles.end(); it < end; ++it) { + for (Aiter it = molKind.angles.begin(), end = molKind.angles.end(); it < end; + ++it) { if ((it->a0 == atom || it->a2 == atom) && (it->a1 == mid)) { result.push_back(*it); @@ -241,22 +234,22 @@ std::vector mol_setup::AtomMidEndAngles(const MolKind& molKind, uint mid, return result; } -std::vector mol_setup::AngsAll(const MolKind& molKind) -{ +std::vector mol_setup::AngsAll(const MolKind &molKind) { std::vector result; typedef std::vector::const_iterator Aiter; - for (Aiter it = molKind.angles.begin(), end = molKind.angles.end(); it < end; ++it) { + for (Aiter it = molKind.angles.begin(), end = molKind.angles.end(); it < end; + ++it) { result.push_back(*it); } return result; } -//List of bonds with atom at one end, atom first -std::vector mol_setup::AtomBonds(const MolKind& molKind, uint atom) -{ +// List of bonds with atom at one end, atom first +std::vector mol_setup::AtomBonds(const MolKind &molKind, uint atom) { std::vector result; typedef std::vector::const_iterator Biter; - for (Biter it = molKind.bonds.begin(), end = molKind.bonds.end(); it < end; ++it) { + for (Biter it = molKind.bonds.begin(), end = molKind.bonds.end(); it < end; + ++it) { if (it->a0 == atom || it->a1 == atom) { result.push_back(*it); } @@ -267,73 +260,68 @@ std::vector mol_setup::AtomBonds(const MolKind& molKind, uint atom) return result; } -std::vector mol_setup::BondsAll(const MolKind& molKind) -{ +std::vector mol_setup::BondsAll(const MolKind &molKind) { std::vector result; typedef std::vector::const_iterator Biter; - for (Biter it = molKind.bonds.begin(), end = molKind.bonds.end(); it < end; ++it) { + for (Biter it = molKind.bonds.begin(), end = molKind.bonds.end(); it < end; + ++it) { result.push_back(*it); } return result; } -int mol_setup::ReadCombinePSF(MoleculeVariables & molVars, - MolMap& kindMap, - SizeMap& sizeMap, - std::string const*const psfFilename, - const bool* psfDefined, - pdb_setup::Atoms& pdbAtoms) -{ +int mol_setup::ReadCombinePSF(MoleculeVariables &molVars, MolMap &kindMap, + SizeMap &sizeMap, + std::string const *const psfFilename, + const bool *psfDefined, + pdb_setup::Atoms &pdbAtoms) { uint box_0 = 0; - int errorcode = ReadPSF(psfFilename[box_0].c_str(), box_0, molVars, kindMap, sizeMap); + int errorcode = + ReadPSF(psfFilename[box_0].c_str(), box_0, molVars, kindMap, sizeMap); int nAtoms = errorcode; if (errorcode < 0) return errorcode; MolMap map2; SizeMap sizeMap2; - if ((int) pdbAtoms.count != nAtoms && BOX_TOTAL == 2 && psfDefined[1]) { + if ((int)pdbAtoms.count != nAtoms && BOX_TOTAL == 2 && psfDefined[1]) { map2.clear(); uint box_1 = 1; - errorcode = ReadPSF(psfFilename[box_1].c_str(), - box_1, - molVars, - map2, - sizeMap2, - &kindMap, - &sizeMap); + errorcode = ReadPSF(psfFilename[box_1].c_str(), box_1, molVars, map2, + sizeMap2, &kindMap, &sizeMap); nAtoms += errorcode; if (errorcode < 0) return errorcode; kindMap.insert(map2.begin(), map2.end()); } - if ((int) pdbAtoms.count != nAtoms){ - std::cout << "Error: This number of atoms in coordinate file(s) (PDB) " << pdbAtoms.count - << " does not match the number of atoms in structure file(s) (PSF) " << nAtoms << "!" << std::endl; + if ((int)pdbAtoms.count != nAtoms) { + std::cout + << "Error: This number of atoms in coordinate file(s) (PDB) " + << pdbAtoms.count + << " does not match the number of atoms in structure file(s) (PSF) " + << nAtoms << "!" << std::endl; exit(EXIT_FAILURE); } PrintMolMapVerbose(kindMap); - //PrintMolMapBrief(kindMap); + // PrintMolMapBrief(kindMap); return 0; } -int MolSetup::Init(const std::string* psfFilename, - const bool* psfDefined, - pdb_setup::Atoms& pdbAtoms) -{ +int MolSetup::Init(const std::string *psfFilename, const bool *psfDefined, + pdb_setup::Atoms &pdbAtoms) { kindMap.clear(); sizeMap.clear(); - return ReadCombinePSF(molVars, kindMap, sizeMap, psfFilename, psfDefined, pdbAtoms); + return ReadCombinePSF(molVars, kindMap, sizeMap, psfFilename, psfDefined, + pdbAtoms); } - -void MolSetup::AssignKinds(const mol_setup::MoleculeVariables& molVars, const FFSetup& ffData) -{ +void MolSetup::AssignKinds(const mol_setup::MoleculeVariables &molVars, + const FFSetup &ffData) { typedef MolMap::iterator MapIt; for (MapIt it = kindMap.begin(), end = kindMap.end(); it != end; ++it) { /* Indices determined using molVars name vector, - so we pass molVars.moleculeKindNames to outputVars + so we pass molVars.moleculeKindNames to outputVars in initialization of CPUSide */ AssignMolKinds(it->second, molVars, it->first); AssignAtomKinds(it->second, ffData); @@ -342,7 +330,7 @@ void MolSetup::AssignKinds(const mol_setup::MoleculeVariables& molVars, const FF AssignDihKinds(it->second, ffData); } - //Print bonded Information + // Print bonded Information printf("Bonds parameter:\n"); printf("%s %33s %15s \n", "Atom Types", "Kb(K)", "b0(A)"); for (MapIt it = kindMap.begin(), end = kindMap.end(); it != end; ++it) { @@ -356,8 +344,7 @@ void MolSetup::AssignKinds(const mol_setup::MoleculeVariables& molVars, const FF } printf("Dihedrals parameter:\n"); - printf("%s %33s %4s %16s \n", "Atom Types", "Kchi(K)", "n", - "delta(degree)"); + printf("%s %33s %4s %16s \n", "Atom Types", "Kchi(K)", "n", "delta(degree)"); for (MapIt it = kindMap.begin(), end = kindMap.end(); it != end; ++it) { BriefDihKinds(it->second, ffData); } @@ -366,113 +353,136 @@ void MolSetup::AssignKinds(const mol_setup::MoleculeVariables& molVars, const FF typedef std::vector::const_iterator candidateIterator; -void createKindMap (mol_setup::MoleculeVariables & molVars, - const BondAdjacencyList & bondAdjList, - const std::vector< std::vector > & moleculeXAtomIDY, - std::vector & allAtoms, - mol_setup::MolMap & kindMap, - mol_setup::SizeMap & sizeMap, - mol_setup::MolMap * kindMapFromBox1, - mol_setup::SizeMap * sizeMapFromBox1, - const uint box){ - +void createKindMap(mol_setup::MoleculeVariables &molVars, + const BondAdjacencyList &bondAdjList, + const std::vector> &moleculeXAtomIDY, + std::vector &allAtoms, + mol_setup::MolMap &kindMap, mol_setup::SizeMap &sizeMap, + mol_setup::MolMap *kindMapFromBox1, + mol_setup::SizeMap *sizeMapFromBox1, const uint box) { uint startIdxAtomBoxOffset; AlphaNum uniqueSuffixGenerator; - if (box == 0){ + if (box == 0) { startIdxAtomBoxOffset = 0; } else { - if (molVars.numberMolsInBox0 != 0){ + if (molVars.numberMolsInBox0 != 0) { startIdxAtomBoxOffset = molVars.lastAtomIndexInBox0 + 1; } else { startIdxAtomBoxOffset = 0; } } - for (std::vector< std::vector >::const_iterator it = moleculeXAtomIDY.cbegin(); - it != moleculeXAtomIDY.cend(); it++){ - + for (std::vector>::const_iterator it = + moleculeXAtomIDY.cbegin(); + it != moleculeXAtomIDY.cend(); it++) { std::string fragName; bool foundEntryInOldMap = false; - if (sizeMapFromBox1 != NULL && kindMapFromBox1 != NULL){ - - /* A size -> moleculeKind map for quick evaluation of new molecules based on molMap entries - of a given size exisitng or not */ - /* Search by size for existing molecules from Box 1 if it exists*/ + if (sizeMapFromBox1 != NULL && kindMapFromBox1 != NULL) { + /* A size -> moleculeKind map for quick evaluation of new molecules based + on molMap entries of a given size exisitng or not */ + /* Search by size for existing molecules from Box 1 if it exists*/ SizeMap::iterator sizeIt = sizeMapFromBox1->find(it->size()); - /* Found no matching molecules from Box 1 by size */ + // Found a match in the old molMap. if (sizeIt != sizeMapFromBox1->end()) { /* Iterate through all the size consistent map entries */ - for (std::vector::const_iterator sizeConsistentEntries = sizeIt->second.cbegin(); - sizeConsistentEntries != sizeIt->second.cend(); sizeConsistentEntries++){ - /* Iterate atom by atom of a given size consistent map entries with the candidate molecule*/ + for (std::vector::const_iterator sizeConsistentEntries = + sizeIt->second.cbegin(); + sizeConsistentEntries != sizeIt->second.cend(); + sizeConsistentEntries++) { + /* Iterate atom by atom of a given size consistent map entries with + * the candidate molecule*/ typedef std::vector::const_iterator atomIterator; - std::pair itPair((*kindMapFromBox1)[*sizeConsistentEntries].atoms.cbegin(), it->cbegin()); - for (; itPair.second != it->cend(); ++itPair.first, ++itPair.second){ - /* Atom equality operator + std::pair itPair( + (*kindMapFromBox1)[*sizeConsistentEntries].atoms.cbegin(), + it->cbegin()); + for (; itPair.second != it->cend(); ++itPair.first, ++itPair.second) { + /* Atom equality operator Checks atom name, type, residue, charge, and mass */ - if (*(itPair.first) == allAtoms[*(itPair.second)]){ + if (*(itPair.first) == allAtoms[*(itPair.second)]) { continue; } else { break; } } - // Found a match in the old molMap. - if (itPair.second == it->cend()) { + /* Found no matching molecules in Box 2 map */ + if (itPair.second == it->cend()) { /* Get the map key */ fragName = *sizeConsistentEntries; /* Boilerplate PDB Data modifications for matches */ - molVars.startIdxMolecules.push_back(startIdxAtomBoxOffset + it->front()); - molVars.moleculeKinds.push_back((*kindMapFromBox1)[fragName].kindIndex); - molVars.moleculeNames.push_back(fragName); - molVars.moleculeSegmentNames.push_back(allAtoms[it->front()].segment); - + molVars.startIdxMolecules.push_back(startIdxAtomBoxOffset + + it->front()); + molVars.moleculeKinds.push_back( + (*kindMapFromBox1)[fragName].kindIndex); + molVars.moleculeNames.push_back( + (*kindMapFromBox1)[fragName].isMultiResidue + ? fragName + : ((*kindMapFromBox1)[fragName].moleculeName)); + molVars.moleculeSegmentNames.push_back( + allAtoms[it->front()].segment); + /* Boilerplate PDB Data modifications for matches */ - /* Search current KindMap for this entry. + /* Search current KindMap for this entry. We won't have a value for fragName unless we matched in the old molMap, since it may be a PROTX name. That's why this all has to be in this conditional. - */ + */ MolMap::const_iterator kindIt = kindMap.find(fragName); - /* If we don't have it in our new Map, then we need to add the first - entry in our new Map to quench the post processessing requirements. */ - if (kindIt == kindMap.cend()){ - if((*kindMapFromBox1)[fragName].isMultiResidue){ + /* If we don't have it in our new Map, then we need to add the first + entry in our new Map to quench the post processessing + requirements. */ + if (kindIt == kindMap.cend()) { + if ((*kindMapFromBox1)[fragName].isMultiResidue) { kindMap[fragName] = MolKind(); kindMap[fragName].isMultiResidue = true; uint intraResID = 0; uint compareResID = allAtoms[it->front()].residueID; - for (std::vector::const_iterator connectedComponentIt = it->cbegin(); - connectedComponentIt != it->cend(); connectedComponentIt++){ - kindMap[fragName].atoms.push_back(allAtoms[*connectedComponentIt]); - if (compareResID == allAtoms[*connectedComponentIt].residueID){ + for (std::vector::const_iterator connectedComponentIt = + it->cbegin(); + connectedComponentIt != it->cend(); + connectedComponentIt++) { + kindMap[fragName].atoms.push_back( + allAtoms[*connectedComponentIt]); + if (compareResID == + allAtoms[*connectedComponentIt].residueID) { kindMap[fragName].intraMoleculeResIDs.push_back(intraResID); } else { compareResID = allAtoms[*connectedComponentIt].residueID; - ++intraResID; + ++intraResID; kindMap[fragName].intraMoleculeResIDs.push_back(intraResID); } } } else { kindMap[fragName] = MolKind(); kindMap[fragName].isMultiResidue = false; - for (std::vector::const_iterator connectedComponentIt = it->cbegin(); - connectedComponentIt != it->cend(); connectedComponentIt++){ - kindMap[fragName].atoms.push_back(allAtoms[*connectedComponentIt]); + for (std::vector::const_iterator connectedComponentIt = + it->cbegin(); + connectedComponentIt != it->cend(); + connectedComponentIt++) { + kindMap[fragName].atoms.push_back( + allAtoms[*connectedComponentIt]); } } kindMap[fragName].firstAtomID = it->front() + 1; kindMap[fragName].firstMolID = allAtoms[it->front()].residueID; - kindMap[fragName].kindIndex = (*kindMapFromBox1)[fragName].kindIndex; - MolSetup::copyBondInfoIntoMapEntry(bondAdjList, kindMap, fragName); - - /* Finally, search new sizeMap for existing entry of same size as old molecule. - This handles chance that we have two equal sized, but different, molecules in - the two boxes. Since the map entry will already exist, it wouldn't be a newSize */ + kindMap[fragName].kindIndex = + (*kindMapFromBox1)[fragName].kindIndex; + kindMap[fragName].moleculeName = + (*kindMapFromBox1)[fragName].isMultiResidue + ? fragName + : (*kindMapFromBox1)[fragName].moleculeName; + MolSetup::copyBondInfoIntoMapEntry(bondAdjList, kindMap, + fragName); + + /* Finally, search new sizeMap for existing entry of same size as + old molecule. This handles chance that we have two equal sized, + but different, molecules in + the two boxes. Since the map entry will already exist, it + wouldn't be a newSize */ SizeMap::iterator sizeIt = sizeMap.find(it->size()); /* New Size */ @@ -483,21 +493,20 @@ void createKindMap (mol_setup::MoleculeVariables & molVars, } } foundEntryInOldMap = true; - /* We found our entry, so there is no need to continue iterating through - size consistent entries */ + /* We found our entry, so there is no need to continue iterating + through size consistent entries */ break; - - } + } } } } - /* Follow procedure from earlier versions of single box ensemble map entries. Very similar to above, - except we may need to generate fragName in the case of a protein. */ - if(!foundEntryInOldMap){ - - /* Search by size for existing molecules for quick evaluation of new molecules based on molMap entries - of a given size exisitng or not */ + /* Follow procedure from earlier versions of single box ensemble map + entries. Very similar to above, except we may need to generate fragName + in the case of a protein. */ + if (!foundEntryInOldMap) { + /* Search by size for existing molecules for quick evaluation of new + molecules based on molMap entries of a given size exisitng or not */ SizeMap::iterator sizeIt = sizeMap.find(it->size()); std::string fragName; bool multiResidue = false; @@ -508,16 +517,20 @@ void createKindMap (mol_setup::MoleculeVariables & molVars, /* Found no matching molecules by size */ if (sizeIt == sizeMap.end()) { newSize = true; - /* Found molecules with the same size, now evaluate for atom equality */ + /* Found molecules with the same size, now evaluate for atom equality */ } else { /* Iterate through all the size consistent map entries */ - for (std::vector::const_iterator sizeConsistentEntries = sizeIt->second.cbegin(); - sizeConsistentEntries != sizeIt->second.cend(); sizeConsistentEntries++){ - /* Iterate atom by atom of a given size consistent map entries with the candidate molecule*/ + for (std::vector::const_iterator sizeConsistentEntries = + sizeIt->second.cbegin(); + sizeConsistentEntries != sizeIt->second.cend(); + sizeConsistentEntries++) { + /* Iterate atom by atom of a given size consistent map entries with + * the candidate molecule*/ typedef std::vector::const_iterator atomIterator; - std::pair itPair(kindMap[*sizeConsistentEntries].atoms.cbegin(), it->cbegin()); - for (; itPair.second != it->cend(); ++itPair.first, ++itPair.second){ - if (*(itPair.first) == allAtoms[*(itPair.second)]){ + std::pair itPair( + kindMap[*sizeConsistentEntries].atoms.cbegin(), it->cbegin()); + for (; itPair.second != it->cend(); ++itPair.first, ++itPair.second) { + if (*(itPair.first) == allAtoms[*(itPair.second)]) { continue; } else { break; @@ -525,44 +538,57 @@ void createKindMap (mol_setup::MoleculeVariables & molVars, } // Found a match if (itPair.second == it->cend()) { + fragName = *sizeConsistentEntries; // Modify PDBData - molVars.startIdxMolecules.push_back(startIdxAtomBoxOffset + it->front()); - molVars.moleculeKinds.push_back(kindMap[*sizeConsistentEntries].kindIndex); - molVars.moleculeNames.push_back(*sizeConsistentEntries); - molVars.moleculeSegmentNames.push_back(allAtoms[it->front()].segment); - + molVars.startIdxMolecules.push_back(startIdxAtomBoxOffset + + it->front()); + molVars.moleculeKinds.push_back(kindMap[fragName].kindIndex); + molVars.moleculeNames.push_back( + kindMap[fragName].isMultiResidue + ? fragName + : (kindMap[fragName].moleculeName)); + molVars.moleculeSegmentNames.push_back( + allAtoms[it->front()].segment); + newMapEntry = false; break; } } } - if (newMapEntry){ - /* Determine if this connected component is a standard or multiResidue molecule */ + if (newMapEntry) { + /* Determine if this connected component is a standard or multiResidue + * molecule */ for (candidateIterator connectedComponentIt = it->cbegin(); - connectedComponentIt != it->cend(); connectedComponentIt++){ - if (allAtoms[*connectedComponentIt].residueID == allAtoms[it->front()].residueID){ + connectedComponentIt != it->cend(); connectedComponentIt++) { + if (allAtoms[*connectedComponentIt].residueID == + allAtoms[it->front()].residueID) { continue; } else { multiResidue = true; break; } } - if(multiResidue){ - fragName = "PROT" + uniqueSuffixGenerator.uint2String(molVars.stringSuffix); - molVars.stringSuffix++; - printf("\n%-40s \n", "Warning: A molecule containing > 1 residue is detected."); + if (multiResidue) { + fragName = "PROT" + uniqueSuffixGenerator.uint2String( + molVars.stringSuffixMultiResidue); + molVars.stringSuffixMultiResidue++; + printf("\n%-40s \n", + "Warning: A molecule containing > 1 residue is detected."); printf("The simulation will name it %s.\n", fragName.c_str()); - printf("See the chart at the end of the output log describing this entry.\n"); + printf("See the chart at the end of the output log describing this " + "entry.\n"); kindMap[fragName] = MolKind(); kindMap[fragName].isMultiResidue = true; + kindMap[fragName].moleculeName = fragName; uint intraResID = 0; uint compareResID = allAtoms[it->front()].residueID; - for (std::vector::const_iterator connectedComponentIt = it->cbegin(); - connectedComponentIt != it->cend(); connectedComponentIt++){ + for (std::vector::const_iterator connectedComponentIt = + it->cbegin(); + connectedComponentIt != it->cend(); connectedComponentIt++) { kindMap[fragName].atoms.push_back(allAtoms[*connectedComponentIt]); - if (compareResID == allAtoms[*connectedComponentIt].residueID){ + if (compareResID == allAtoms[*connectedComponentIt].residueID) { kindMap[fragName].intraMoleculeResIDs.push_back(intraResID); } else { compareResID = allAtoms[*connectedComponentIt].residueID; @@ -571,26 +597,38 @@ void createKindMap (mol_setup::MoleculeVariables & molVars, } } } else { - fragName = allAtoms[it->front()].residue; - kindMap[allAtoms[it->front()].residue] = MolKind(); + // Generate Unique MapKey instead of using residue + // fragName = allAtoms[it->front()].residue; + fragName = "MOL" + uniqueSuffixGenerator.uint2String( + molVars.stringSuffixNonMultiResidue); + molVars.stringSuffixNonMultiResidue++; + kindMap[fragName] = MolKind(); kindMap[fragName].isMultiResidue = false; - for (std::vector::const_iterator connectedComponentIt = it->cbegin(); - connectedComponentIt != it->cend(); connectedComponentIt++){ + kindMap[fragName].moleculeName = allAtoms[it->front()].residue; + for (std::vector::const_iterator connectedComponentIt = + it->cbegin(); + connectedComponentIt != it->cend(); connectedComponentIt++) { kindMap[fragName].atoms.push_back(allAtoms[*connectedComponentIt]); } } kindMap[fragName].firstAtomID = it->front() + 1; kindMap[fragName].firstMolID = allAtoms[it->front()].residueID; kindMap[fragName].kindIndex = molVars.molKindIndex; - molVars.startIdxMolecules.push_back(startIdxAtomBoxOffset + kindMap[fragName].firstAtomID - 1); + molVars.startIdxMolecules.push_back(startIdxAtomBoxOffset + + kindMap[fragName].firstAtomID - 1); molVars.moleculeKinds.push_back(kindMap[fragName].kindIndex); - molVars.moleculeKindNames.push_back(fragName); - molVars.moleculeNames.push_back(fragName); + molVars.moleculeKindNames.push_back( + kindMap[fragName].isMultiResidue + ? fragName + : (kindMap[fragName].moleculeName)); + molVars.uniqueMapKeys.push_back(fragName); + molVars.moleculeNames.push_back(kindMap[fragName].isMultiResidue + ? fragName + : (kindMap[fragName].moleculeName)); molVars.moleculeSegmentNames.push_back(allAtoms[it->front()].segment); - MolSetup::copyBondInfoIntoMapEntry(bondAdjList, kindMap, fragName); molVars.molKindIndex++; - if (newSize){ + if (newSize) { sizeMap[it->size()] = std::vector{fragName}; } else { sizeMap[it->size()].push_back(fragName); @@ -599,7 +637,7 @@ void createKindMap (mol_setup::MoleculeVariables & molVars, } molVars.moleculeIteration++; } - if (box == 0){ + if (box == 0) { molVars.numberMolsInBox0 = moleculeXAtomIDY.size(); if (molVars.numberMolsInBox0 != 0) molVars.lastAtomIndexInBox0 = (moleculeXAtomIDY.back()).back(); @@ -607,50 +645,53 @@ void createKindMap (mol_setup::MoleculeVariables & molVars, } typedef std::map MolMap; -void MolSetup::copyBondInfoIntoMapEntry(const BondAdjacencyList & bondAdjList, mol_setup::MolMap & kindMap, std::string fragName){ - - int molBegin = static_cast(kindMap[fragName].firstAtomID) - 1; - //index AFTER last atom in molecule - int molEnd = molBegin + static_cast(kindMap[fragName].atoms.size()); - //assign the bond - for (int i = molBegin; i < molEnd; i++){ - adjNode* ptr = bondAdjList.head[i]; - while (ptr != nullptr) { - if (i < ptr->val) { - kindMap[fragName].bonds.push_back(Bond(i-molBegin, ptr->val-molBegin)); - } - ptr = ptr->next; +void MolSetup::copyBondInfoIntoMapEntry(const BondAdjacencyList &bondAdjList, + mol_setup::MolMap &kindMap, + std::string fragName) { + int molBegin = static_cast(kindMap[fragName].firstAtomID) - 1; + // index AFTER last atom in molecule + int molEnd = molBegin + static_cast(kindMap[fragName].atoms.size()); + // assign the bond + for (int i = molBegin; i < molEnd; i++) { + adjNode *ptr = bondAdjList.head[i]; + while (ptr != nullptr) { + if (i < ptr->val) { + kindMap[fragName].bonds.push_back( + Bond(i - molBegin, ptr->val - molBegin)); } + ptr = ptr->next; } - /* before returning, reverse the bonds vector, which should get dead on balls accurate merged psfs across cycles */ - std::reverse(kindMap[fragName].bonds.begin(), kindMap[fragName].bonds.end()); + } + /* before returning, reverse the bonds vector, which should get dead on balls + * accurate merged psfs across cycles */ + std::reverse(kindMap[fragName].bonds.begin(), kindMap[fragName].bonds.end()); } -namespace -{ +namespace { -void AssignMolKinds(MolKind& kind, const mol_setup::MoleculeVariables& molVars, const std::string& name) -{ +void AssignMolKinds(MolKind &kind, const mol_setup::MoleculeVariables &molVars, + const std::string &name) { uint index = std::find(molVars.moleculeKindNames.begin(), - molVars.moleculeKindNames.end(), name) - molVars.moleculeKindNames.begin(); + molVars.moleculeKindNames.end(), name) - + molVars.moleculeKindNames.begin(); kind.kindIndex = index; } -void AssignAtomKinds(MolKind& kind, const FFSetup& ffData) -{ +void AssignAtomKinds(MolKind &kind, const FFSetup &ffData) { for (uint i = 0; i < kind.atoms.size(); ++i) { int thisKind = ffData.mie.Find(&kind.atoms[i].type, ffData.mie.name); if (thisKind < 0) { - fprintf(stderr, "ERROR: Atom Type %s not specified in nonbonded section of parameter file.\n", kind.atoms[i].type.c_str()); + fprintf(stderr, + "ERROR: Atom Type %s not specified in nonbonded section of " + "parameter file.\n", + kind.atoms[i].type.c_str()); exit(EXIT_FAILURE); } kind.atoms[i].kind = thisKind; } } - -void AssignBondKinds(MolKind& kind, const FFSetup& ffData) -{ +void AssignBondKinds(MolKind &kind, const FFSetup &ffData) { const uint ATOMS_PER = 2; std::string elementNames[ATOMS_PER]; @@ -672,29 +713,28 @@ void AssignBondKinds(MolKind& kind, const FFSetup& ffData) } } -void BriefBondKinds(MolKind& kind, const FFSetup& ffData) -{ +void BriefBondKinds(MolKind &kind, const FFSetup &ffData) { const uint ATOMS_PER = 2; std::string elementNames[ATOMS_PER]; std::vector printed; - if(kind.bonds.size() == 0) + if (kind.bonds.size() == 0) return; - for(uint i = 0; i < kind.bonds.size(); ++i) { + for (uint i = 0; i < kind.bonds.size(); ++i) { uint search = kind.bonds[i].kind; std::string bondName; elementNames[0] = kind.atoms[kind.bonds[i].a0].type; elementNames[1] = kind.atoms[kind.bonds[i].a1].type; - for(uint m = 0; m < ATOMS_PER; ++m) { + for (uint m = 0; m < ATOMS_PER; ++m) { bondName.append(elementNames[m]).append("\t"); } - if(find(printed.begin(), printed.end(), bondName) == printed.end()) { + if (find(printed.begin(), printed.end(), bondName) == printed.end()) { printf("%s", bondName.c_str()); - if(ffData.bond.GetKb(search) > 99999999) + if (ffData.bond.GetKb(search) > 99999999) printf("%28s %16.4f \n", "FIX", ffData.bond.Getb0(search)); else printf("%28.4f %16.4f \n", ffData.bond.GetKb(search), @@ -706,8 +746,7 @@ void BriefBondKinds(MolKind& kind, const FFSetup& ffData) std::cout << std::endl; } -void AssignAngleKinds(MolKind& kind, const FFSetup& ffData) -{ +void AssignAngleKinds(MolKind &kind, const FFSetup &ffData) { const uint ATOMS_PER = 3; std::string elementNames[ATOMS_PER]; @@ -730,31 +769,30 @@ void AssignAngleKinds(MolKind& kind, const FFSetup& ffData) } } -void BriefAngleKinds(MolKind& kind, const FFSetup& ffData) -{ +void BriefAngleKinds(MolKind &kind, const FFSetup &ffData) { const uint ATOMS_PER = 3; std::string elementNames[ATOMS_PER]; std::vector printed; double coef = 180.0 * M_1_PI; - if(kind.angles.size() == 0) + if (kind.angles.size() == 0) return; - for(uint i = 0; i < kind.angles.size(); ++i) { + for (uint i = 0; i < kind.angles.size(); ++i) { std::string angleName; uint search = kind.angles[i].kind; elementNames[0] = kind.atoms[kind.angles[i].a0].type; elementNames[1] = kind.atoms[kind.angles[i].a1].type; elementNames[2] = kind.atoms[kind.angles[i].a2].type; - for(uint m = 0; m < ATOMS_PER; ++m) { + for (uint m = 0; m < ATOMS_PER; ++m) { angleName.append(elementNames[m]).append("\t"); } - if(find(printed.begin(), printed.end(), angleName) == printed.end()) { + if (find(printed.begin(), printed.end(), angleName) == printed.end()) { printf("%s", angleName.c_str()); - if(ffData.angle.GetKtheta(search) > 99999999) - printf("%20s %16.4f \n", "FIX", ffData.angle.Gettheta0(search) *coef); + if (ffData.angle.GetKtheta(search) > 99999999) + printf("%20s %16.4f \n", "FIX", ffData.angle.Gettheta0(search) * coef); else printf("%20.4f %16.4f \n", ffData.angle.GetKtheta(search), ffData.angle.Gettheta0(search) * coef); @@ -765,19 +803,18 @@ void BriefAngleKinds(MolKind& kind, const FFSetup& ffData) std::cout << std::endl; } -void AssignDihKinds(MolKind& kind, const FFSetup& ffData) -{ +void AssignDihKinds(MolKind &kind, const FFSetup &ffData) { const uint ATOMS_PER = 4; std::string elementNames[ATOMS_PER]; int search = 0; - for(uint i = 0; i < kind.dihedrals.size(); ++i) { + for (uint i = 0; i < kind.dihedrals.size(); ++i) { elementNames[0] = kind.atoms[kind.dihedrals[i].a0].type; elementNames[1] = kind.atoms[kind.dihedrals[i].a1].type; elementNames[2] = kind.atoms[kind.dihedrals[i].a2].type; elementNames[3] = kind.atoms[kind.dihedrals[i].a3].type; search = ffData.dih.Find(elementNames, ffData.dih.name); - if(search < 0) { + if (search < 0) { std::string missing; for (uint m = 0; m < ATOMS_PER; ++m) missing.append(elementNames[m]).append(" "); @@ -789,17 +826,16 @@ void AssignDihKinds(MolKind& kind, const FFSetup& ffData) } } -void BriefDihKinds(MolKind& kind, const FFSetup& ffData) -{ +void BriefDihKinds(MolKind &kind, const FFSetup &ffData) { const uint ATOMS_PER = 4; std::string elementNames[ATOMS_PER]; double coef = 180.0 * M_1_PI; std::vector printed; - if(kind.dihedrals.size() == 0) + if (kind.dihedrals.size() == 0) return; - for(uint i = 0; i < kind.dihedrals.size(); ++i) { + for (uint i = 0; i < kind.dihedrals.size(); ++i) { std::string dName = ffData.dih.name[kind.dihedrals[i].kind]; std::string dihedralName; uint dihsize = ffData.dih.GetSizeDih(dName); @@ -809,52 +845,49 @@ void BriefDihKinds(MolKind& kind, const FFSetup& ffData) elementNames[2] = kind.atoms[kind.dihedrals[i].a2].type; elementNames[3] = kind.atoms[kind.dihedrals[i].a3].type; - for(uint m = 0; m < ATOMS_PER; ++m) { + for (uint m = 0; m < ATOMS_PER; ++m) { dihedralName.append(elementNames[m]).append("\t"); } - if(find(printed.begin(), printed.end(), dihedralName) == printed.end()) { - for(uint j = 0; j < dihsize; j++) { + if (find(printed.begin(), printed.end(), dihedralName) == printed.end()) { + for (uint j = 0; j < dihsize; j++) { printf("%s", dihedralName.c_str()); printf("%12.4f %4d %11.4f \n", ffData.dih.GetKchi(dName, j), - ffData.dih.Getn(dName, j), - ffData.dih.Getdelta(dName, j) * coef); + ffData.dih.Getn(dName, j), ffData.dih.Getdelta(dName, j) * coef); } printed.push_back(dihedralName); } } } -} - - +} // namespace -void mol_setup::PrintMolMapVerbose(const MolMap& kindMap) -{ +void mol_setup::PrintMolMapVerbose(const MolMap &kindMap) { std::cout << "\nMolecules in PSF:\n"; MolMap::const_iterator it = kindMap.begin(); while (it != kindMap.end()) { - std::cout << "Molecule Kind: " << it->first << std::endl; + std::cout << "Molecule Kind: " << it->second.moleculeName << std::endl; std::cout << "Idx\tname\ttype\tcharge\tmass\n"; for (uint i = 0; i < it->second.atoms.size(); i++) { - std::cout << i << "\t" << it->second.atoms[i].name << '\t' << - it->second.atoms[i].type << '\t' << std::setprecision(4) << - it->second.atoms[i].charge << '\t' << std::setprecision(4) << - it->second.atoms[i].mass << std::endl; + std::cout << i << "\t" << it->second.atoms[i].name << '\t' + << it->second.atoms[i].type << '\t' << std::setprecision(4) + << it->second.atoms[i].charge << '\t' << std::setprecision(4) + << it->second.atoms[i].mass << std::endl; } std::cout << "\nBonds:"; for (uint i = 0; i < it->second.bonds.size(); i++) { if (i % 10 == 0) std::cout << std::endl; - std::cout << "[" << it->second.bonds[i].a0 << ' ' << it->second.bonds[i].a1 << ']' << ' '; + std::cout << "[" << it->second.bonds[i].a0 << ' ' + << it->second.bonds[i].a1 << ']' << ' '; } std::cout << std::endl << "\nAngles:"; for (uint i = 0; i < it->second.angles.size(); i++) { if (i % 7 == 0) std::cout << std::endl; std::cout << "[" << it->second.angles[i].a0 << ' ' - << it->second.angles[i].a1 << ' ' - << it->second.angles[i].a2 << ']' << ' '; + << it->second.angles[i].a1 << ' ' << it->second.angles[i].a2 + << ']' << ' '; } std::cout << std::endl << "\nDihedrals:"; for (uint i = 0; i < it->second.dihedrals.size(); i++) { @@ -879,49 +912,43 @@ void mol_setup::PrintMolMapVerbose(const MolMap& kindMap) } } -void mol_setup::PrintMolMapBrief(const MolMap& kindMap) -{ +void mol_setup::PrintMolMapBrief(const MolMap &kindMap) { std::cout << "Molecules in PSF:\n"; std::cout << "Name\t#Atom\t#Bond\t#Ang\t#Dih\t\n"; MolMap::const_iterator it = kindMap.begin(); while (it != kindMap.end()) { - std::cout << it->first << '\t' << it->second.atoms.size() << '\t' << - it->second.bonds.size() << '\t' << - it->second.angles.size() << '\t' << - it->second.dihedrals.size() << '\t' << - it->second.impropers.size() << '\t' << std::endl; + std::cout << it->first << '\t' << it->second.atoms.size() << '\t' + << it->second.bonds.size() << '\t' << it->second.angles.size() + << '\t' << it->second.dihedrals.size() << '\t' + << it->second.impropers.size() << '\t' << std::endl; ++it; } - } - -namespace -{ -//Initializes system from PSF file (does not include coordinates) -//returns number of atoms in the file, or errors::READ_ERROR if the read failed somehow -int ReadPSF(const char* psfFilename, - const uint box, - MoleculeVariables & molVars, - MolMap& kindMap, - SizeMap & sizeMap, - MolMap * kindMapFromBox1, - SizeMap * sizeMapFromBox1) -{ - FILE* psf = fopen(psfFilename, "r"); - char* check; //return value of fgets - int count; //for number of bonds/angles/dihs +namespace { +// Initializes system from PSF file (does not include coordinates) +// returns number of atoms in the file, or errors::READ_ERROR if the read failed +// somehow +int ReadPSF(const char *psfFilename, const uint box, MoleculeVariables &molVars, + MolMap &kindMap, SizeMap &sizeMap, MolMap *kindMapFromBox1, + SizeMap *sizeMapFromBox1) { + FILE *psf = fopen(psfFilename, "r"); + char *check; // return value of fgets + int count; // for number of bonds/angles/dihs if (psf == NULL) { - fprintf(stderr, "ERROR: Failed to open PSF file %s for molecule data.\nExiting...\n", psfFilename); + fprintf( + stderr, + "ERROR: Failed to open PSF file %s for molecule data.\nExiting...\n", + psfFilename); return errors::READ_ERROR; } char input[512]; unsigned int nAtoms; - //find atom header+count + // find atom header+count do { check = fgets(input, 511, psf); if (check == NULL) { - fprintf(stderr, "ERROR: Unable to read atoms from PSF file %s", + fprintf(stderr, "ERROR: Unable to read atoms from PSF file %s\n", psfFilename); fclose(psf); return errors::READ_ERROR; @@ -929,32 +956,35 @@ int ReadPSF(const char* psfFilename, } while (strstr(input, "!NATOM") == NULL); sscanf(input, " %u", &nAtoms); - /* GJS - This is a flat vector of atom objects. Instead of building kindMap entries as we parse - the PSF file, we will first read the entire atom section, building an N length array of atoms, - N is number of atoms. Since, we process the PSF file as a flat file handle, we cannot process - bonds before atoms without physically generating a new PSFFile reversing the order of ATOMS <-> BONDS. - Hence, the necessity to build this vector before knowing how the atoms are connected. */ + /* GJS - This is a flat vector of atom objects. Instead of building kindMap + entries as we parse the PSF file, we will first read the entire atom section, + building an N length array of atoms, N is number of atoms. Since, we process + the PSF file as a flat file handle, we cannot process bonds before atoms + without physically generating a new PSFFile reversing the order of ATOMS <-> + BONDS. + Hence, the necessity to build this vector before knowing how the atoms are + connected. */ std::vector allAtoms; ReadPSFAtoms(psf, nAtoms, allAtoms, molVars); - //build list of start particles for each type, so we can find it and skip - //everything else - //make sure molecule has bonds, appears before !NBOND - //find bond header+count + // build list of start particles for each type, so we can find it and skip + // everything else + // make sure molecule has bonds, appears before !NBOND + // find bond header+count while (strstr(input, "!NBOND") == NULL) { check = fgets(input, 511, psf); if (check == NULL) { - fprintf(stderr, "ERROR: Unable to read bonds from PSF file %s", + fprintf(stderr, "ERROR: Unable to read bonds from PSF file %s\n", psfFilename); fclose(psf); - return errors::READ_ERROR; + return errors::READ_ERROR; } } count = atoi(input); - /* moleculeXAtomIDY - A 2D vector, of jagged row length, + /* moleculeXAtomIDY - A 2D vector, of jagged row length, of atom indices into the allAtoms vector, with atoms indexed from 0. - All indices in a row will make up a connected component. Note, this is + All indices in a row will make up a connected component. Note, this is a redundant vector, and there may be repeated molecules. These will be - consolidated and counted in the (1)createMap portion of + consolidated and counted in the (1)createMap portion of createMapAndModifyPDBAtomDataStructure. Y - atom 1 atom 2 .. atom N @@ -962,202 +992,200 @@ int ReadPSF(const char* psfFilename, . . . - X - molecule M + X - molecule M */ - std::vector< std::vector > moleculeXAtomIDY; + std::vector> moleculeXAtomIDY; /* A standard adjacency list with N nodes, where N is number of atoms. This is an undirected graph, where edges between nodes represent bonds between atoms. It is generated by DFS, checking if a node has been visited before. */ BondAdjacencyList bondAdjList(psf, nAtoms, count, moleculeXAtomIDY); - /* Molecular equality is determined by a series of evaluations, with early termination - - 1) Length of candidate versus all entries in the map - 2) Atom by atom check for equality between candidate and all entries. + /* Molecular equality is determined by a series of evaluations, with early + termination - 1) Length of candidate versus all entries in the map 2) Atom + by atom check for equality between candidate and all entries. - If the candidate matches an exisiting map entry, we push the first resID onto startIDxRes, along - with other necessary information. + If the candidate matches an exisiting map entry, we push the first resID + onto startIDxRes, along with other necessary information. - If the candidate is determined to be novel, we first determine its status as standard or multiresidue. - - If multiresidue a dummy string is generated and atoms added to the entry along with intraMolecularResIDs - normalized to 0 .. n-1, n is number of residues in the multiresidue molecule. + If the candidate is determined to be novel, we first determine its status as + standard or multiresidue. + + If multiresidue a dummy string is generated and atoms added to the entry + along with intraMolecularResIDs normalized to 0 .. n-1, n is number of + residues in the multiresidue molecule. Otherwise, standard procedure for creating a map entry is followed. - The bond information contained in the Adjacency list is assigned to map entries. - + The bond information contained in the Adjacency list is assigned to map + entries. + */ - createKindMap(molVars, - bondAdjList, - moleculeXAtomIDY, - allAtoms, - kindMap, - sizeMap, - kindMapFromBox1, - sizeMapFromBox1, - box); - - std::vector > firstAtomLookup; + createKindMap(molVars, bondAdjList, moleculeXAtomIDY, allAtoms, kindMap, + sizeMap, kindMapFromBox1, sizeMapFromBox1, box); + + std::vector> firstAtomLookup; for (MolMap::iterator it = kindMap.begin(); it != kindMap.end(); ++it) { - firstAtomLookup.push_back(std::make_pair(it->second.firstAtomID, it->first)); + firstAtomLookup.push_back( + std::make_pair(it->second.firstAtomID, it->first)); } std::sort(firstAtomLookup.begin(), firstAtomLookup.end()); - //find bond header+count - //make sure molecule has bonds, appears before !NBOND - //find angle header+count + // find bond header+count + // make sure molecule has bonds, appears before !NBOND + // find angle header+count fseek(psf, 0, SEEK_SET); while (strstr(input, "!NTHETA") == NULL) { check = fgets(input, 511, psf); if (check == NULL) { - fprintf(stderr, "ERROR: Unable to read angles from PSF file %s", + fprintf(stderr, "ERROR: Unable to read angles from PSF file %s\n", psfFilename); fclose(psf); return errors::READ_ERROR; } } - //make sure molecule has angles, count appears before !NTHETA + // make sure molecule has angles, count appears before !NTHETA count = atoi(input); - if (ReadPSFAngles(psf, kindMap, firstAtomLookup, count) == errors::READ_ERROR) { + if (ReadPSFAngles(psf, kindMap, firstAtomLookup, count) == + errors::READ_ERROR) { fclose(psf); return errors::READ_ERROR; } - //find dihedrals header+count + // find dihedrals header+count fseek(psf, 0, SEEK_SET); while (strstr(input, "!NPHI") == NULL) { check = fgets(input, 511, psf); if (check == NULL) { - fprintf(stderr, "ERROR: Unable to read dihedrals from PSF file %s", + fprintf(stderr, "ERROR: Unable to read dihedrals from PSF file %s\n", psfFilename); fclose(psf); return errors::READ_ERROR; } } - //make sure molecule has dihs, count appears before !NPHI + // make sure molecule has dihs, count appears before !NPHI count = atoi(input); - if (ReadPSFDihedrals(psf, kindMap, firstAtomLookup, count) == errors::READ_ERROR) { + if (ReadPSFDihedrals(psf, kindMap, firstAtomLookup, count) == + errors::READ_ERROR) { fclose(psf); return errors::READ_ERROR; } - //find impropers header+count + // find impropers header+count fseek(psf, 0, SEEK_SET); while (strstr(input, "!NIMPHI") == NULL) { check = fgets(input, 511, psf); if (check == NULL) { - fprintf(stderr, "ERROR: Unable to read impropers from PSF file %s", + fprintf(stderr, "ERROR: Unable to read impropers from PSF file %s\n", psfFilename); fclose(psf); return errors::READ_ERROR; } } - //make sure molecule has imps, count appears before !NIMPHI + // make sure molecule has imps, count appears before !NIMPHI count = atoi(input); - if (ReadPSFImpropers(psf, kindMap, firstAtomLookup, count) == errors::READ_ERROR) { + if (ReadPSFImpropers(psf, kindMap, firstAtomLookup, count) == + errors::READ_ERROR) { fclose(psf); return errors::READ_ERROR; } - - //find donors header+count + + // find donors header+count fseek(psf, 0, SEEK_SET); while (strstr(input, "!NDON") == NULL) { check = fgets(input, 511, psf); if (check == NULL) { - fprintf(stderr, "ERROR: Unable to read donors from PSF file %s", + fprintf(stderr, "ERROR: Unable to read donors from PSF file %s\n", psfFilename); fclose(psf); return errors::READ_ERROR; } } - //make sure molecule has donors, count appears before !NDON + // make sure molecule has donors, count appears before !NDON count = atoi(input); - if (ReadPSFDonors(psf, kindMap, firstAtomLookup, count) == errors::READ_ERROR) { + if (ReadPSFDonors(psf, kindMap, firstAtomLookup, count) == + errors::READ_ERROR) { fclose(psf); return errors::READ_ERROR; } - //find acceptors header+count + // find acceptors header+count fseek(psf, 0, SEEK_SET); while (strstr(input, "!NACC") == NULL) { check = fgets(input, 511, psf); if (check == NULL) { - fprintf(stderr, "ERROR: Unable to read acceptors from PSF file %s", + fprintf(stderr, "ERROR: Unable to read acceptors from PSF file %s\n", psfFilename); fclose(psf); return errors::READ_ERROR; } } - //make sure molecule has acceptors, count appears before !NACC + // make sure molecule has acceptors, count appears before !NACC count = atoi(input); - if (ReadPSFAcceptors(psf, kindMap, firstAtomLookup, count) == errors::READ_ERROR) { + if (ReadPSFAcceptors(psf, kindMap, firstAtomLookup, count) == + errors::READ_ERROR) { fclose(psf); return errors::READ_ERROR; } - /* - - //find explicit nonbond exclusions header+count - fseek(psf, 0, SEEK_SET); - while (strstr(input, "!NNB") == NULL) { - check = fgets(input, 511, psf); - if (check == NULL) { - fprintf(stderr, "ERROR: Unable to read explicit nonbond exclusions from PSF file %s", - psfFilename); - fclose(psf); - return errors::READ_ERROR; - } - } - //make sure molecule has explicit nonbond exclusions, count appears before !NNB - count = atoi(input); - if (ReadPSFExplicitNonbondExclusions(psf, kindMap, firstAtomLookup, count) == errors::READ_ERROR) { - fclose(psf); - return errors::READ_ERROR; - } - - //find groups header+count - fseek(psf, 0, SEEK_SET); - while (strstr(input, "!NGRP") == NULL) { - check = fgets(input, 511, psf); - if (check == NULL) { - fprintf(stderr, "ERROR: Unable to read groups from PSF file %s", - psfFilename); - fclose(psf); - return errors::READ_ERROR; - } - } - //make sure molecule has groups, count appears before !NGRP - count = atoi(input); - if (ReadPSFGroups(psf, kindMap, firstAtomLookup, count) == errors::READ_ERROR) { - fclose(psf); - return errors::READ_ERROR; - } - - //find cross terms header+count - fseek(psf, 0, SEEK_SET); - while (strstr(input, "!NCRTERM") == NULL) { - check = fgets(input, 511, psf); - if (check == NULL) { - fprintf(stderr, "ERROR: Unable to read cross terms from PSF file %s", - psfFilename); - fclose(psf); - return errors::READ_ERROR; - } - } - //make sure molecule has cross terms, count appears before !NCRTERM - count = atoi(input); - if (ReadPSFCrossTerms(psf, kindMap, firstAtomLookup, count) == errors::READ_ERROR) { - fclose(psf); - return errors::READ_ERROR; - } -*/ + /* + + //find explicit nonbond exclusions header+count + fseek(psf, 0, SEEK_SET); + while (strstr(input, "!NNB") == NULL) { + check = fgets(input, 511, psf); + if (check == NULL) { + fprintf(stderr, "ERROR: Unable to read explicit nonbond exclusions from + PSF file %s\n", psfFilename); fclose(psf); return errors::READ_ERROR; + } + } + //make sure molecule has explicit nonbond exclusions, count appears before + !NNB count = atoi(input); if (ReadPSFExplicitNonbondExclusions(psf, kindMap, + firstAtomLookup, count) == errors::READ_ERROR) { fclose(psf); return + errors::READ_ERROR; + } + + //find groups header+count + fseek(psf, 0, SEEK_SET); + while (strstr(input, "!NGRP") == NULL) { + check = fgets(input, 511, psf); + if (check == NULL) { + fprintf(stderr, "ERROR: Unable to read groups from PSF file %s\n", + psfFilename); + fclose(psf); + return errors::READ_ERROR; + } + } + //make sure molecule has groups, count appears before !NGRP + count = atoi(input); + if (ReadPSFGroups(psf, kindMap, firstAtomLookup, count) == + errors::READ_ERROR) { fclose(psf); return errors::READ_ERROR; + } + + //find cross terms header+count + fseek(psf, 0, SEEK_SET); + while (strstr(input, "!NCRTERM") == NULL) { + check = fgets(input, 511, psf); + if (check == NULL) { + fprintf(stderr, "ERROR: Unable to read cross terms from PSF file %s\n", + psfFilename); + fclose(psf); + return errors::READ_ERROR; + } + } + //make sure molecule has cross terms, count appears before !NCRTERM + count = atoi(input); + if (ReadPSFCrossTerms(psf, kindMap, firstAtomLookup, count) == + errors::READ_ERROR) { fclose(psf); return errors::READ_ERROR; + } + */ fclose(psf); return nAtoms; } -//adds atoms and molecule data in psf to kindMap -//pre: stream is at !NATOMS post: stream is at end of atom section -int ReadPSFAtoms(FILE *psf, unsigned int nAtoms, std::vector & allAtoms, MoleculeVariables & molVars) -{ +// adds atoms and molecule data in psf to kindMap +// pre: stream is at !NATOMS post: stream is at end of atom section +int ReadPSFAtoms(FILE *psf, unsigned int nAtoms, + std::vector &allAtoms, + MoleculeVariables &molVars) { char input[512]; unsigned int atomID = 0; unsigned int molID; @@ -1165,36 +1193,35 @@ int ReadPSFAtoms(FILE *psf, unsigned int nAtoms, std::vector & double charge, mass; while (atomID < nAtoms) { - char* check = fgets(input, 511, psf); + char *check = fgets(input, 511, psf); if (check == NULL) { fprintf(stderr, "ERROR: Could not find all atoms in PSF file "); return errors::READ_ERROR; } - //skip comment/blank lines + // skip comment/blank lines if (input[0] == '!' || str::AllWS(input)) continue; - //parse line - sscanf(input, " %u %s %u %s %s %s %lf %lf ", - &atomID, segment, &molID, + // parse line + sscanf(input, " %u %s %u %s %s %s %lf %lf ", &atomID, segment, &molID, moleculeName, atomName, atomType, &charge, &mass); - allAtoms.push_back(mol_setup::Atom(atomName, moleculeName, molID, segment, atomType, charge, mass)); + allAtoms.push_back(mol_setup::Atom(atomName, moleculeName, molID, segment, + atomType, charge, mass)); } return 0; } -//adds angles in psf to kindMap -//pre: stream is before !NTHETA post: stream is in angle section just after -//the first appearance of the last molecule -int ReadPSFAngles(FILE* psf, MolMap& kindMap, - std::vector >& firstAtom, - const uint nangles) -{ +// adds angles in psf to kindMap +// pre: stream is before !NTHETA post: stream is in angle section just after +// the first appearance of the last molecule +int ReadPSFAngles(FILE *psf, MolMap &kindMap, + std::vector> &firstAtom, + const uint nangles) { unsigned int atom0, atom1, atom2; int dummy; std::vector defined(firstAtom.size(), false); for (uint n = 0; n < nangles; n++) { dummy = fscanf(psf, "%u %u %u", &atom0, &atom1, &atom2); - if(dummy != 3) { + if (dummy != 3) { fprintf(stderr, "ERROR: Incorrect Number of angles in PSF file "); return errors::READ_ERROR; } else if (feof(psf) || ferror(psf)) { @@ -1202,27 +1229,27 @@ int ReadPSFAngles(FILE* psf, MolMap& kindMap, return errors::READ_ERROR; } - //loop to find the molecule kind with this angles + // loop to find the molecule kind with this angles for (unsigned int i = 0; i < firstAtom.size(); ++i) { - MolKind& currentMol = kindMap[firstAtom[i].second]; - //index of first atom in moleule + MolKind ¤tMol = kindMap[firstAtom[i].second]; + // index of first atom in moleule unsigned int molBegin = firstAtom[i].first; - //index AFTER last atom in molecule + // index AFTER last atom in molecule unsigned int molEnd = molBegin + currentMol.atoms.size(); - //assign the angle + // assign the angle if (atom0 >= molBegin && atom0 < molEnd) { - currentMol.angles.push_back(Angle(atom0 - molBegin, atom1 - molBegin, - atom2 - molBegin)); - //once we found the molecule kind, break from the loop + currentMol.angles.push_back( + Angle(atom0 - molBegin, atom1 - molBegin, atom2 - molBegin)); + // once we found the molecule kind, break from the loop defined[i] = true; break; } } } - //Check if we defined all angles + // Check if we defined all angles for (unsigned int i = 0; i < firstAtom.size(); ++i) { - MolKind& currentMol = kindMap[firstAtom[i].second]; - if(currentMol.atoms.size() > 2 && !defined[i]) { + MolKind ¤tMol = kindMap[firstAtom[i].second]; + if (currentMol.atoms.size() > 2 && !defined[i]) { std::cout << "Warning: Angle is missing for " << firstAtom[i].second << " !\n"; } @@ -1230,35 +1257,33 @@ int ReadPSFAngles(FILE* psf, MolMap& kindMap, return 0; } - - // bool ContainsDihedral(const std::vector& vec, const int dih[]) // { - // for (uint i = 0; i < vec.size(); i += 4) { - // bool match = true; - // for (uint j = 0; j < 4; ++j) - // if ((int) vec[i + j] != dih[j]) - // match = false; - // if (match) - // return true; - // } - // return false; +// for (uint i = 0; i < vec.size(); i += 4) { +// bool match = true; +// for (uint j = 0; j < 4; ++j) +// if ((int) vec[i + j] != dih[j]) +// match = false; +// if (match) +// return true; +// } +// return false; // } - -//adds dihedrals in psf to kindMap -//pre: stream is before !NPHI post: stream is in dihedral section just after -//the first appearance of the last molecule +// adds dihedrals in psf to kindMap +// pre: stream is before !NPHI post: stream is in dihedral section just after +// the first appearance of the last molecule // -int ReadPSFDihedrals(FILE* psf, MolMap& kindMap, - std::vector >& firstAtom, const uint ndihedrals) -{ +int ReadPSFDihedrals( + FILE *psf, MolMap &kindMap, + std::vector> &firstAtom, + const uint ndihedrals) { Dihedral dih(0, 0, 0, 0); int dummy; std::vector defined(firstAtom.size(), false); for (uint n = 0; n < ndihedrals; n++) { dummy = fscanf(psf, "%u %u %u %u", &dih.a0, &dih.a1, &dih.a2, &dih.a3); - if(dummy != 4) { + if (dummy != 4) { fprintf(stderr, "ERROR: Incorrect Number of dihedrals in PSF file "); return errors::READ_ERROR; } else if (feof(psf) || ferror(psf)) { @@ -1266,34 +1291,35 @@ int ReadPSFDihedrals(FILE* psf, MolMap& kindMap, return errors::READ_ERROR; } - //loop to find the molecule kind with this dihedral + // loop to find the molecule kind with this dihedral for (unsigned int i = 0; i < firstAtom.size(); ++i) { - MolKind& currentMol = kindMap[firstAtom[i].second]; - //index of first atom in moleule + MolKind ¤tMol = kindMap[firstAtom[i].second]; + // index of first atom in moleule unsigned int molBegin = firstAtom[i].first; - //index AFTER last atom in molecule + // index AFTER last atom in molecule unsigned int molEnd = molBegin + currentMol.atoms.size(); - //assign dihedral + // assign dihedral if (dih.a0 >= molBegin && dih.a0 < molEnd) { dih.a0 -= molBegin; dih.a1 -= molBegin; dih.a2 -= molBegin; dih.a3 -= molBegin; - //some xplor PSF files have duplicate dihedrals, we need to ignore these + // some xplor PSF files have duplicate dihedrals, we need to ignore + // these if (std::find(currentMol.dihedrals.begin(), currentMol.dihedrals.end(), dih) == currentMol.dihedrals.end()) { currentMol.dihedrals.push_back(dih); } - //once we found the molecule kind, break from the loop + // once we found the molecule kind, break from the loop defined[i] = true; break; } } } - //Check if we defined all dihedrals + // Check if we defined all dihedrals for (unsigned int i = 0; i < firstAtom.size(); ++i) { - MolKind& currentMol = kindMap[firstAtom[i].second]; - if(currentMol.atoms.size() > 3 && !defined[i]) { + MolKind ¤tMol = kindMap[firstAtom[i].second]; + if (currentMol.atoms.size() > 3 && !defined[i]) { std::cout << "Warning: Dihedral is missing for " << firstAtom[i].second << " !\n"; } @@ -1301,19 +1327,20 @@ int ReadPSFDihedrals(FILE* psf, MolMap& kindMap, return 0; } -//adds impropers in psf to kindMap -//pre: stream is before !NIMPHI post: stream is in donors (NDON) section just after -//the first appearance of the last improper +// adds impropers in psf to kindMap +// pre: stream is before !NIMPHI post: stream is in donors (NDON) section just +// after the first appearance of the last improper // -int ReadPSFImpropers(FILE* psf, MolMap& kindMap, - std::vector >& firstAtom, const uint nimpropers) -{ +int ReadPSFImpropers( + FILE *psf, MolMap &kindMap, + std::vector> &firstAtom, + const uint nimpropers) { Improper imp(0, 0, 0, 0); int dummy; std::vector defined(firstAtom.size(), false); for (uint n = 0; n < nimpropers; n++) { dummy = fscanf(psf, "%u %u %u %u", &imp.a0, &imp.a1, &imp.a2, &imp.a3); - if(dummy != 4) { + if (dummy != 4) { fprintf(stderr, "ERROR: Incorrect Number of impropers in PSF file "); return errors::READ_ERROR; } else if (feof(psf) || ferror(psf)) { @@ -1321,25 +1348,26 @@ int ReadPSFImpropers(FILE* psf, MolMap& kindMap, return errors::READ_ERROR; } - //loop to find the molecule kind with this impropers + // loop to find the molecule kind with this impropers for (unsigned int i = 0; i < firstAtom.size(); ++i) { - MolKind& currentMol = kindMap[firstAtom[i].second]; - //index of first atom in moleule + MolKind ¤tMol = kindMap[firstAtom[i].second]; + // index of first atom in moleule unsigned int molBegin = firstAtom[i].first; - //index AFTER last atom in molecule + // index AFTER last atom in molecule unsigned int molEnd = molBegin + currentMol.atoms.size(); - //assign impropers + // assign impropers if (imp.a0 >= molBegin && imp.a0 < molEnd) { imp.a0 -= molBegin; imp.a1 -= molBegin; imp.a2 -= molBegin; imp.a3 -= molBegin; - //some xplor PSF files have duplicate impropers, we need to ignore these + // some xplor PSF files have duplicate impropers, we need to ignore + // these if (std::find(currentMol.impropers.begin(), currentMol.impropers.end(), imp) == currentMol.impropers.end()) { currentMol.impropers.push_back(imp); } - //once we found the molecule kind, break from the loop + // once we found the molecule kind, break from the loop defined[i] = true; break; } @@ -1349,20 +1377,19 @@ int ReadPSFImpropers(FILE* psf, MolMap& kindMap, return 0; } -//adds donors in psf to kindMap -//pre: stream is before !NDON post: stream is in acceptors (NACC) section just after -//the first appearance of the last donor +// adds donors in psf to kindMap +// pre: stream is before !NDON post: stream is in acceptors (NACC) section +// just after the first appearance of the last donor // -int ReadPSFDonors(FILE* psf, MolMap& kindMap, - std::vector >& firstAtom, - const uint nDonors) -{ +int ReadPSFDonors(FILE *psf, MolMap &kindMap, + std::vector> &firstAtom, + const uint nDonors) { unsigned int atom0, atom1; int dummy; std::vector defined(firstAtom.size(), false); for (uint n = 0; n < nDonors; n++) { dummy = fscanf(psf, "%u %u", &atom0, &atom1); - if(dummy != 2) { + if (dummy != 2) { fprintf(stderr, "ERROR: Incorrect Number of donors in PSF file "); return errors::READ_ERROR; } else if (feof(psf) || ferror(psf)) { @@ -1370,17 +1397,17 @@ int ReadPSFDonors(FILE* psf, MolMap& kindMap, return errors::READ_ERROR; } - //loop to find the molecule kind with this bond + // loop to find the molecule kind with this bond for (unsigned int i = 0; i < firstAtom.size(); ++i) { - MolKind& currentMol = kindMap[firstAtom[i].second]; - //index of first atom in molecule + MolKind ¤tMol = kindMap[firstAtom[i].second]; + // index of first atom in molecule unsigned int molBegin = firstAtom[i].first; - //index AFTER last atom in molecule + // index AFTER last atom in molecule unsigned int molEnd = molBegin + currentMol.atoms.size(); - //assign the bond + // assign the bond if (atom0 >= molBegin && atom0 < molEnd) { currentMol.donors.push_back(Bond(atom0 - molBegin, atom1 - molBegin)); - //once we found the molecule kind, break from the loop + // once we found the molecule kind, break from the loop defined[i] = true; break; } @@ -1390,37 +1417,39 @@ int ReadPSFDonors(FILE* psf, MolMap& kindMap, return 0; } -//adds acceptors in psf to kindMap -//pre: stream is before !NACC post: stream is in explicit nonbond exclusions (NNB) section just after -//the first appearance of the last donor +// adds acceptors in psf to kindMap +// pre: stream is before !NACC post: stream is in explicit nonbond exclusions +// (NNB) section just after the first appearance of the last donor // -int ReadPSFAcceptors(FILE* psf, MolMap& kindMap, - std::vector >& firstAtom, const uint nAcceptors) -{ +int ReadPSFAcceptors( + FILE *psf, MolMap &kindMap, + std::vector> &firstAtom, + const uint nAcceptors) { unsigned int atom0, atom1; int dummy; std::vector defined(firstAtom.size(), false); for (uint n = 0; n < nAcceptors; n++) { dummy = fscanf(psf, "%u %u", &atom0, &atom1); - if(dummy != 2) { + if (dummy != 2) { fprintf(stderr, "ERROR: Incorrect Number of acceptors in PSF file "); - return errors::READ_ERROR; + return errors::READ_ERROR; } else if (feof(psf) || ferror(psf)) { fprintf(stderr, "ERROR: Could not find all acceptors in PSF file "); - return errors::READ_ERROR; + return errors::READ_ERROR; } - //loop to find the molecule kind with this bond + // loop to find the molecule kind with this bond for (unsigned int i = 0; i < firstAtom.size(); ++i) { - MolKind& currentMol = kindMap[firstAtom[i].second]; - //index of first atom in molecule + MolKind ¤tMol = kindMap[firstAtom[i].second]; + // index of first atom in molecule unsigned int molBegin = firstAtom[i].first; - //index AFTER last atom in molecule + // index AFTER last atom in molecule unsigned int molEnd = molBegin + currentMol.atoms.size(); - //assign the bond + // assign the bond if (atom0 >= molBegin && atom0 < molEnd) { - currentMol.acceptors.push_back(Bond(atom0 - molBegin, atom1 - molBegin)); - //once we found the molecule kind, break from the loop + currentMol.acceptors.push_back( + Bond(atom0 - molBegin, atom1 - molBegin)); + // once we found the molecule kind, break from the loop defined[i] = true; break; } @@ -1432,15 +1461,16 @@ int ReadPSFAcceptors(FILE* psf, MolMap& kindMap, /* Explanation of NNB Format -Per https://www.ks.uiuc.edu/Research/namd/mailing_list/namd-l.2007-2008/0984.html +Per +https://www.ks.uiuc.edu/Research/namd/mailing_list/namd-l.2007-2008/0984.html -the section begins with a series of lists of excluded atoms, -and those lists are then assigned to other atoms by a list -of offsets within that first list... Since it is probably -very unclear, let me use an example: +the section begins with a series of lists of excluded atoms, +and those lists are then assigned to other atoms by a list +of offsets within that first list... Since it is probably +very unclear, let me use an example: -if there are 8 atoms in total and I want to exclude -{1, 2} from 3 and {1, 4, 5} from 6, +if there are 8 atoms in total and I want to exclude +{1, 2} from 3 and {1, 4, 5} from 6, here is the NNB section I need: 5 !NNB @@ -1451,19 +1481,20 @@ Basically CSR */ -//adds explicit nonbond exclusions in psf to kindMap -//pre: stream is before !NNB post: stream is in groups (NGRP) section just after -//the first appearance of the last donor +// adds explicit nonbond exclusions in psf to kindMap +// pre: stream is before !NNB post: stream is in groups (NGRP) section just +// after the first appearance of the last donor // -int ReadPSFExplicitNonbondExclusions (FILE* psf, MolMap& kindMap, - std::vector >& firstAtom, const uint nNonbondExclusions) -{ +int ReadPSFExplicitNonbondExclusions( + FILE *psf, MolMap &kindMap, + std::vector> &firstAtom, + const uint nNonbondExclusions) { Improper imp(0, 0, 0, 0); int dummy; std::vector defined(firstAtom.size(), false); for (uint n = 0; n < nNonbondExclusions; n++) { dummy = fscanf(psf, "%u %u %u %u", &imp.a0, &imp.a1, &imp.a2, &imp.a3); - if(dummy != 4) { + if (dummy != 4) { fprintf(stderr, "ERROR: Incorrect Number of NNB's in PSF file "); return errors::READ_ERROR; } else if (feof(psf) || ferror(psf)) { @@ -1471,25 +1502,26 @@ int ReadPSFExplicitNonbondExclusions (FILE* psf, MolMap& kindMap, return errors::READ_ERROR; } - //loop to find the molecule kind with this impropers + // loop to find the molecule kind with this impropers for (unsigned int i = 0; i < firstAtom.size(); ++i) { - MolKind& currentMol = kindMap[firstAtom[i].second]; - //index of first atom in moleule + MolKind ¤tMol = kindMap[firstAtom[i].second]; + // index of first atom in moleule unsigned int molBegin = firstAtom[i].first; - //index AFTER last atom in molecule + // index AFTER last atom in molecule unsigned int molEnd = molBegin + currentMol.atoms.size(); - //assign impropers + // assign impropers if (imp.a0 >= molBegin && imp.a0 < molEnd) { imp.a0 -= molBegin; imp.a1 -= molBegin; imp.a2 -= molBegin; imp.a3 -= molBegin; - //some xplor PSF files have duplicate impropers, we need to ignore these + // some xplor PSF files have duplicate impropers, we need to ignore + // these if (std::find(currentMol.impropers.begin(), currentMol.impropers.end(), imp) == currentMol.impropers.end()) { currentMol.impropers.push_back(imp); } - //once we found the molecule kind, break from the loop + // once we found the molecule kind, break from the loop defined[i] = true; break; } @@ -1498,19 +1530,19 @@ int ReadPSFExplicitNonbondExclusions (FILE* psf, MolMap& kindMap, return 0; } -//adds groups in psf to kindMap -//pre: stream is before !NGRP post: stream is in cross-terms (NCRTERM) section just after -//the first appearance of the last donor +// adds groups in psf to kindMap +// pre: stream is before !NGRP post: stream is in cross-terms (NCRTERM) +// section just after the first appearance of the last donor // -int ReadPSFGroups (FILE* psf, MolMap& kindMap, - std::vector >& firstAtom, const uint nGroups) -{ +int ReadPSFGroups(FILE *psf, MolMap &kindMap, + std::vector> &firstAtom, + const uint nGroups) { Improper imp(0, 0, 0, 0); int dummy; std::vector defined(firstAtom.size(), false); for (uint n = 0; n < nGroups; n++) { dummy = fscanf(psf, "%u %u %u %u", &imp.a0, &imp.a1, &imp.a2, &imp.a3); - if(dummy != 4) { + if (dummy != 4) { fprintf(stderr, "ERROR: Incorrect Number of groups in PSF file "); return errors::READ_ERROR; } else if (feof(psf) || ferror(psf)) { @@ -1518,25 +1550,26 @@ int ReadPSFGroups (FILE* psf, MolMap& kindMap, return errors::READ_ERROR; } - //loop to find the molecule kind with this impropers + // loop to find the molecule kind with this impropers for (unsigned int i = 0; i < firstAtom.size(); ++i) { - MolKind& currentMol = kindMap[firstAtom[i].second]; - //index of first atom in moleule + MolKind ¤tMol = kindMap[firstAtom[i].second]; + // index of first atom in moleule unsigned int molBegin = firstAtom[i].first; - //index AFTER last atom in molecule + // index AFTER last atom in molecule unsigned int molEnd = molBegin + currentMol.atoms.size(); - //assign impropers + // assign impropers if (imp.a0 >= molBegin && imp.a0 < molEnd) { imp.a0 -= molBegin; imp.a1 -= molBegin; imp.a2 -= molBegin; imp.a3 -= molBegin; - //some xplor PSF files have duplicate impropers, we need to ignore these + // some xplor PSF files have duplicate impropers, we need to ignore + // these if (std::find(currentMol.impropers.begin(), currentMol.impropers.end(), imp) == currentMol.impropers.end()) { currentMol.impropers.push_back(imp); } - //once we found the molecule kind, break from the loop + // once we found the molecule kind, break from the loop defined[i] = true; break; } @@ -1545,19 +1578,19 @@ int ReadPSFGroups (FILE* psf, MolMap& kindMap, return 0; } - -//adds cross terms in psf to kindMap -//pre: stream is before !NCRTERM post: stream is at end of psf -// two quadruples of atoms per line: -int ReadPSFCrossTerms (FILE* psf, MolMap& kindMap, - std::vector >& firstAtom, const uint nCrossTerms) -{ +// adds cross terms in psf to kindMap +// pre: stream is before !NCRTERM post: stream is at end of psf +// two quadruples of atoms per line: +int ReadPSFCrossTerms( + FILE *psf, MolMap &kindMap, + std::vector> &firstAtom, + const uint nCrossTerms) { Improper imp(0, 0, 0, 0); int dummy; std::vector defined(firstAtom.size(), false); for (uint n = 0; n < nCrossTerms; n++) { dummy = fscanf(psf, "%u %u %u %u", &imp.a0, &imp.a1, &imp.a2, &imp.a3); - if(dummy != 4) { + if (dummy != 4) { fprintf(stderr, "ERROR: Incorrect Number of cross terms in PSF file "); return errors::READ_ERROR; } else if (feof(psf) || ferror(psf)) { @@ -1565,25 +1598,26 @@ int ReadPSFCrossTerms (FILE* psf, MolMap& kindMap, return errors::READ_ERROR; } - //loop to find the molecule kind with this impropers + // loop to find the molecule kind with this impropers for (unsigned int i = 0; i < firstAtom.size(); ++i) { - MolKind& currentMol = kindMap[firstAtom[i].second]; - //index of first atom in moleule + MolKind ¤tMol = kindMap[firstAtom[i].second]; + // index of first atom in moleule unsigned int molBegin = firstAtom[i].first; - //index AFTER last atom in molecule + // index AFTER last atom in molecule unsigned int molEnd = molBegin + currentMol.atoms.size(); - //assign impropers + // assign impropers if (imp.a0 >= molBegin && imp.a0 < molEnd) { imp.a0 -= molBegin; imp.a1 -= molBegin; imp.a2 -= molBegin; imp.a3 -= molBegin; - //some xplor PSF files have duplicate impropers, we need to ignore these + // some xplor PSF files have duplicate impropers, we need to ignore + // these if (std::find(currentMol.impropers.begin(), currentMol.impropers.end(), imp) == currentMol.impropers.end()) { currentMol.impropers.push_back(imp); } - //once we found the molecule kind, break from the loop + // once we found the molecule kind, break from the loop defined[i] = true; break; } @@ -1592,4 +1626,4 @@ int ReadPSFCrossTerms (FILE* psf, MolMap& kindMap, return 0; } -} +} // namespace diff --git a/src/MolSetup.h b/src/MolSetup.h index 9f9142d53..375fa7c84 100644 --- a/src/MolSetup.h +++ b/src/MolSetup.h @@ -1,132 +1,214 @@ -/******************************************************************************* -GPU OPTIMIZED MONTE CARLO (GOMC) 2.70 -Copyright (C) 2018 GOMC Group -A copy of the GNU General Public License can be found in the COPYRIGHT.txt -along with this program, also can be found at . -********************************************************************************/ -#ifndef MOLSETUP_H -#define MOLSETUP_H - -#include "BasicTypes.h" -#include "EnsemblePreprocessor.h" +/****************************************************************************** +GPU OPTIMIZED MONTE CARLO (GOMC) Copyright (C) GOMC Group +A copy of the MIT License can be found in License.txt with this program or at +. +******************************************************************************/ +#ifndef MOL_SETUP_H +#define MOL_SETUP_H +#include +#include +#include +#include +#include #include #include -#include -#include "BondAdjacencyList.h" + #include "AlphaNum.h" +#include "BasicTypes.h" +#include "BondAdjacencyList.h" +#include "EnsemblePreprocessor.h" -namespace config_setup -{ +namespace config_setup { struct RestartSettings; } -namespace pdb_setup -{ +namespace pdb_setup { class Atoms; } class FFSetup; -namespace mol_setup -{ +namespace mol_setup { struct MoleculeVariables { + MoleculeVariables() = default; + std::vector startIdxMolecules, moleculeKinds; - std::vector moleculeNames, moleculeKindNames, moleculeSegmentNames; + // moleculeNames - length number of molecules + // moleculeKindNames - length number of kinds + // uniqueMapKeys - length number of kinds + std::vector moleculeNames, moleculeKindNames, + moleculeSegmentNames, uniqueMapKeys; uint lastAtomIndexInBox0 = 0; uint numberMolsInBox0 = 0; uint molKindIndex = 0; - uint stringSuffix = 0; + uint stringSuffixMultiResidue = 0; + uint stringSuffixNonMultiResidue = 0; uint moleculeIteration = 0; + +private: + friend class cereal::access; + template + void serialize(Archive &ar, const unsigned int version) { + ar & startIdxMolecules; + ar & moleculeKinds; + ar & moleculeNames; + ar & moleculeKindNames; + ar & moleculeSegmentNames; + ar & uniqueMapKeys; + ar & lastAtomIndexInBox0; + ar & numberMolsInBox0; + ar & molKindIndex; + ar & stringSuffixMultiResidue; + ar & stringSuffixNonMultiResidue; + ar & moleculeIteration; + } }; -//!structure to contain an atom's data during initialization -class Atom -{ +//! structure to contain an atom's data during initialization +class Atom { public: - Atom(std::string const& l_name, std::string const& l_residue, uint l_resID, std::string const& l_segment, std::string const& l_type, - const double l_charge, const double l_mass) : - name(l_name), type(l_type), residue(l_residue), segment(l_segment), charge(l_charge), mass(l_mass), residueID(l_resID) {} - //private: - //name (within a molecule) and type (for forcefield params) + // Default constructor for serialization/deserialization + Atom(void) = default; + Atom(std::string const &l_name, std::string const &l_residue, uint l_resID, + std::string const &l_segment, std::string const &l_type, + const double l_charge, const double l_mass) + : name(l_name), type(l_type), residue(l_residue), segment(l_segment), + charge(l_charge), mass(l_mass), residueID(l_resID) {} + // private: + // name (within a molecule) and type (for forcefield params) std::string name, type, residue, segment; double charge, mass; - //kind index - /* ResID is by the PSF Parser to determine multi-residue status by comparing 1st vs all - of resIDs in a row in the moleculeXAtomIDY 2D vector */ + // kind index + /* ResID is by the PSF Parser to determine multi-residue status by comparing + 1st vs all of resIDs in a row in the moleculeXAtomIDY 2D vector */ uint residueID; uint kind; - bool operator== (const Atom& atm) const - { - if (type == atm.type && - charge == atm.charge && - residue == atm.residue && - mass == atm.mass) + bool operator==(const Atom &atm) const { + if (type == atm.type && charge == atm.charge && residue == atm.residue && + mass == atm.mass) return true; else return false; } + +private: + friend class cereal::access; + template + void serialize(Archive &ar, const unsigned int version) { + ar & name; + ar & type; + ar & residue; + ar & segment; + ar & charge; + ar & mass; + ar & residueID; + ar & kind; + } }; -class Dihedral -{ +class Dihedral { public: + // Default constructor for serialization/deserialization + Dihedral(void) = default; Dihedral(uint atom0, uint atom1, uint atom2, uint atom3) - : a0(atom0), a1(atom1), a2(atom2), a3(atom3) {} - //some xplor PSF files have duplicate dihedrals, we need to ignore these - bool operator == (const Dihedral& other) const; - bool operator != (const Dihedral& other) const; + : a0(atom0), a1(atom1), a2(atom2), a3(atom3) {} + // some xplor PSF files have duplicate dihedrals, we need to ignore these + bool operator==(const Dihedral &other) const; + bool operator!=(const Dihedral &other) const; - //private: - //atoms + // private: + // atoms uint a0, a1, a2, a3; uint kind; + +private: + friend class cereal::access; + template + void serialize(Archive &ar, const unsigned int version) { + ar & a0; + ar & a1; + ar & a2; + ar & a3; + ar & kind; + } }; -class Improper -{ +class Improper { public: + // Default constructor for serialization/deserialization + Improper(void) = default; Improper(uint atom0, uint atom1, uint atom2, uint atom3) - : a0(atom0), a1(atom1), a2(atom2), a3(atom3) {} - //Impropers are order specific, so these methods different from Dihedrals, + : a0(atom0), a1(atom1), a2(atom2), a3(atom3) {} + // Impropers are order specific, so these methods different from Dihedrals, // Hence why we define a separate class for Impropers - bool operator == (const Improper& other) const; - bool operator != (const Improper& other) const; + bool operator==(const Improper &other) const; + bool operator!=(const Improper &other) const; - //private: - //atoms + // private: + // atoms uint a0, a1, a2, a3; uint kind; + +private: + friend class cereal::access; + template + void serialize(Archive &ar, const unsigned int version) { + ar & a0; + ar & a1; + ar & a2; + ar & a3; + ar & kind; + } }; -class Angle -{ +class Angle { public: - Angle(uint atom0, uint atom1, uint atom2) - : a0(atom0), a1(atom1), a2(atom2) {} + // Default constructor for serialization/deserialization + Angle(void) = default; + Angle(uint atom0, uint atom1, uint atom2) : a0(atom0), a1(atom1), a2(atom2) {} - //private: + // private: uint a0, a1, a2; uint kind; + +private: + friend class cereal::access; + template + void serialize(Archive &ar, const unsigned int version) { + ar & a0; + ar & a1; + ar & a2; + ar & kind; + } }; -class Bond -{ +class Bond { public: - Bond(uint atom0, uint atom1) - : a0(atom0), a1(atom1) {} -// private: + // Default constructor for serialization/deserialization + Bond(void) = default; + Bond(uint atom0, uint atom1) : a0(atom0), a1(atom1) {} + // private: uint a0, a1; uint kind; + +private: + friend class cereal::access; + template + void serialize(Archive &ar, const unsigned int version) { + ar & a0; + ar & a1; + ar & kind; + } }; -//!Structure to contain a molecule kind's data during initialization -class MolKind -{ +//! Structure to contain a molecule kind's data during initialization +class MolKind { public: - MolKind() : incomplete(true) {} + // Default constructor for serialization/deserialization + MolKind() = default; - //private: + // private: std::vector atoms; std::vector bonds; std::vector angles; @@ -136,84 +218,121 @@ class MolKind std::vector donors; std::vector acceptors; - - uint kindIndex; - //Used to search PSF file for geometry, meaningless after that + // Used to search PSF file for geometry, meaningless after that uint firstAtomID, firstMolID; - //true while the molecule is still open for modification during PSF read - bool incomplete; + // true while the molecule is still open for modification during PSF read + bool incomplete = true; bool isMultiResidue; std::vector intraMoleculeResIDs; + // Used to map chemical potentials in config file to molecules + // Note for proteins there is some guesswork. As they are encountered + // in the psf file they are named PROTA, PROTB, .. + std::string moleculeName; + +private: + friend class cereal::access; + template + void serialize(Archive &ar, const unsigned int version) { + ar & atoms; + ar & bonds; + ar & angles; + ar & dihedrals; + ar & impropers; + /*Technically H-Bonds, but no difference in class structure */ + ar & donors; + ar & acceptors; + + ar & kindIndex; + + // Used to search PSF file for geometry, meaningless after that + ar & firstAtomID; + ar & firstMolID; + // true while the molecule is still open for modification during PSF read + ar & incomplete; + ar & isMultiResidue; + ar & intraMoleculeResIDs; + ar & moleculeName; + } }; -//List of dihedrals with atom at one end, atom first -std::vector AtomEndDihs(const MolKind& molKind, uint atom); -//List of dihedrals with atom and partner in middle, atom in a1 -std::vector DihsOnBond(const MolKind& molKind, uint atom, uint partner); -//List of all dihedrals in the molecule kind -std::vector DihsAll(const MolKind& molKind); -//List of angles with atom at one end, atom first -std::vector AtomEndAngles(const MolKind& molKind, uint atom); -//List of angles with atom in middle -std::vector AtomMidAngles(const MolKind& molKind, uint atom); -//List of angles with atom at one end, and mid in middle, atom first -std::vector AtomMidEndAngles(const MolKind& molKind, uint mid, uint atom); -//List of all angles in the molecule kind -std::vector AngsAll(const MolKind& molKind); -//List of bonds with atom at one end, atom first -std::vector AtomBonds(const MolKind& molKind, uint atom); -//List of all bonds in the molecule kind -std::vector BondsAll(const MolKind& molKind); - -//first element (string) is name of molecule type +// List of dihedrals with atom at one end, atom first +std::vector AtomEndDihs(const MolKind &molKind, uint atom); +// List of dihedrals with atom and partner in middle, atom in a1 +std::vector DihsOnBond(const MolKind &molKind, uint atom, + uint partner); +// List of all dihedrals in the molecule kind +std::vector DihsAll(const MolKind &molKind); +// List of angles with atom at one end, atom first +std::vector AtomEndAngles(const MolKind &molKind, uint atom); +// List of angles with atom in middle +std::vector AtomMidAngles(const MolKind &molKind, uint atom); +// List of angles with atom at one end, and mid in middle, atom first +std::vector AtomMidEndAngles(const MolKind &molKind, uint mid, + uint atom); +// List of all angles in the molecule kind +std::vector AngsAll(const MolKind &molKind); +// List of bonds with atom at one end, atom first +std::vector AtomBonds(const MolKind &molKind, uint atom); +// List of all bonds in the molecule kind +std::vector BondsAll(const MolKind &molKind); + +// first element (string) is name of molecule type typedef std::map MolMap; -typedef std::map > SizeMap; +typedef std::map> SizeMap; //! Reads one or more PSF files into kindMap /*! -*\param kindMap map to add PSF data to -*\param psfFilename array of strings containing filenames -*\param numFiles number of files to read -*\return -1 if failed, 0 if successful -*/ -int ReadCombinePSF(MoleculeVariables & molVars, MolMap& kindMap, SizeMap& sizeMap, const std::string* psfFilename, - const bool* psfDefined, pdb_setup::Atoms& pdbAtoms); - -void PrintMolMapVerbose(const MolMap& kindMap); -void PrintMolMapBrief(const MolMap& kindMap); -} + *\param kindMap map to add PSF data to + *\param psfFilename array of strings containing filenames + *\param numFiles number of files to read + *\return -1 if failed, 0 if successful + */ +int ReadCombinePSF(MoleculeVariables &molVars, MolMap &kindMap, + SizeMap &sizeMap, const std::string *psfFilename, + const bool *psfDefined, pdb_setup::Atoms &pdbAtoms); -//wrapper struct for consistent interface -class MolSetup -{ +void PrintMolMapVerbose(const MolMap &kindMap); +void PrintMolMapBrief(const MolMap &kindMap); +} // namespace mol_setup + +// wrapper struct for consistent interface +class MolSetup { public: + MolSetup() = default; class Atom; - void createKindMap (mol_setup::MoleculeVariables & molVars, - const BondAdjacencyList & bondAdjList, - const std::vector< std::vector > & moleculeXAtomIDY, - std::vector & allAtoms, - mol_setup::MolMap & kindMap, - mol_setup::SizeMap & sizeMap, - mol_setup::MolMap * kindMapFromBox1, - mol_setup::SizeMap * sizeMapFromBox1, - const uint box); - - static void copyBondInfoIntoMapEntry(const BondAdjacencyList & bondAdjList, mol_setup::MolMap & kindMap, std::string fragName); + void createKindMap(mol_setup::MoleculeVariables &molVars, + const BondAdjacencyList &bondAdjList, + const std::vector> &moleculeXAtomIDY, + std::vector &allAtoms, + mol_setup::MolMap &kindMap, mol_setup::SizeMap &sizeMap, + mol_setup::MolMap *kindMapFromBox1, + mol_setup::SizeMap *sizeMapFromBox1, const uint box); + static void copyBondInfoIntoMapEntry(const BondAdjacencyList &bondAdjList, + mol_setup::MolMap &kindMap, + std::string fragName); - //reads BoxTotal PSFs and merges the data, placing the results in kindMap - //returns 0 if read is successful, -1 on a failure - int Init(const std::string* psfFilename, - const bool* psfDefined, - pdb_setup::Atoms& pdbAtoms); + // reads BoxTotal PSFs and merges the data, placing the results in kindMap + // returns 0 if read is successful, -1 on a failure + int Init(const std::string *psfFilename, const bool *psfDefined, + pdb_setup::Atoms &pdbAtoms); - void AssignKinds(const mol_setup::MoleculeVariables& molVars, const FFSetup& ffData); + void AssignKinds(const mol_setup::MoleculeVariables &molVars, + const FFSetup &ffData); -//private: + // private: mol_setup::MolMap kindMap; mol_setup::SizeMap sizeMap; mol_setup::MoleculeVariables molVars; + +private: + friend class cereal::access; + template + void serialize(Archive &ar, const unsigned int version) { + ar & kindMap; + ar & molVars; + } }; -#endif +#endif /*MOL_SETUP_H*/ diff --git a/src/MoleculeKind.cpp b/src/MoleculeKind.cpp index 3c030ec09..059ed6d36 100644 --- a/src/MoleculeKind.cpp +++ b/src/MoleculeKind.cpp @@ -1,69 +1,62 @@ -/******************************************************************************* -GPU OPTIMIZED MONTE CARLO (GOMC) 2.70 -Copyright (C) 2018 GOMC Group -A copy of the GNU General Public License can be found in the COPYRIGHT.txt -along with this program, also can be found at . -********************************************************************************/ +/****************************************************************************** +GPU OPTIMIZED MONTE CARLO (GOMC) Copyright (C) GOMC Group +A copy of the MIT License can be found in License.txt with this program or at +. +******************************************************************************/ #include "MoleculeKind.h" -#include "MolSetup.h" -#include "FFSetup.h" -#include "Forcefield.h" -#include "PDBConst.h" //For resname length. -#include "PRNG.h" -#include "Geometry.h" -#include "Setup.h" -#include "CBMC.h" -#include +#include +#include +#include //for exit #include #include -#include -#include #include -#include -#include //for exit - +#include +#include "CBMC.h" +#include "FFSetup.h" +#include "Forcefield.h" +#include "Geometry.h" +#include "MolSetup.h" +#include "PDBConst.h" //For resname length. +#include "PRNG.h" +#include "Setup.h" -void MoleculeKind::Init -(uint & l_kindIndex, std::string const& l_name, Setup const& setup, - Forcefield const& forcefield, System& sys) -{ +void MoleculeKind::Init(uint &l_kindIndex, std::string const &l_name, + Setup const &setup, Forcefield const &forcefield, + System &sys) { kindIndex = l_kindIndex; mol_setup::MolMap::const_iterator dataIterator = - setup.mol.kindMap.find(l_name); - if(dataIterator == setup.mol.kindMap.end()) { - std::cerr << "================================================" - << std::endl << "Error: Molecule " << l_name + setup.mol.kindMap.find(l_name); + if (dataIterator == setup.mol.kindMap.end()) { + std::cerr << "================================================" << std::endl + << "Error: Molecule " << l_name << " not found in PDB file. Exiting." << std::endl; exit(EXIT_FAILURE); } - const mol_setup::MolKind& molData = dataIterator->second; - name = l_name; - + const mol_setup::MolKind &molData = dataIterator->second; + name = molData.moleculeName; + uniqueName = l_name; #if ENSEMBLE == GCMC - std::map::const_iterator kindCPIt = - setup.config.sys.chemPot.cp.find(name), - lastOne = setup.config.sys.chemPot.cp.end(); + std::map::const_iterator + kindCPIt = setup.config.sys.chemPot.cp.find(name), + lastOne = setup.config.sys.chemPot.cp.end(); - //If we don't find a chemical potential for a kind in GCMC mode, - //then quit. + // If we don't find a chemical potential for a kind in GCMC mode, + // then quit. if (kindCPIt == lastOne) { - std::cerr << "================================================" - << std::endl << "Error: chemical potential is missing for " - << name << "." << std::endl << std::endl - << "Here are the listed chemical potentials:" + std::cerr << "================================================" << std::endl + << "Error: chemical potential is missing for " + << molData.moleculeName << "." << std::endl << std::endl - << "----------------------------------------" - << std::endl; + << "Here are the listed chemical potentials:" << std::endl + << "----------------------------------------" << std::endl; - //Print out whatever chemical potentials were read. - for (kindCPIt = setup.config.sys.chemPot.cp.begin(); - kindCPIt != lastOne; + // Print out whatever chemical potentials were read. + for (kindCPIt = setup.config.sys.chemPot.cp.begin(); kindCPIt != lastOne; ++kindCPIt) { std::cerr << "Resname: " << kindCPIt->first - << " Value: " << kindCPIt->second - << std::endl; + << " Value: " << kindCPIt->second << std::endl; } exit(EXIT_FAILURE); } else { @@ -73,15 +66,15 @@ void MoleculeKind::Init InitAtoms(molData); - //Once-through topology objects + // Once-through topology objects oneThree = oneFour = false; - if(forcefield.OneThree) { + if (forcefield.OneThree) { nonBonded_1_3.Init(molData); oneThree = true; } - if(forcefield.OneFour) { + if (forcefield.OneFour) { nonBonded_1_4.Init(molData); oneFour = true; } @@ -101,28 +94,46 @@ void MoleculeKind::Init donorList.Init(molData.donors); acceptorList.Init(molData.acceptors); - #ifdef VARIABLE_PARTICLE_NUMBER builder = cbmc::MakeCBMC(sys, forcefield, *this, setup); - //builder = new cbmc::LinearVlugt(sys, forcefield, *this, setup); + // builder = new cbmc::LinearVlugt(sys, forcefield, *this, setup); #endif } -MoleculeKind::MoleculeKind() : angles(3), dihedrals(4), impropers(4), - atomMass(NULL), builder(NULL), atomKind(NULL), - atomCharge(NULL) {} - +MoleculeKind::MoleculeKind() + : angles(3), dihedrals(4), impropers(4), atomMass(NULL), builder(NULL), + atomKind(NULL), atomCharge(NULL) {} -MoleculeKind::~MoleculeKind() -{ +MoleculeKind::~MoleculeKind() { delete[] atomKind; delete[] atomMass; delete[] atomCharge; delete builder; } -void MoleculeKind::InitAtoms(mol_setup::MolKind const& molData) -{ +bool MoleculeKind::operator==(const MoleculeKind &other) { + bool result = true; + result &= (numAtoms == other.numAtoms); + for (int i = 0; i < numAtoms; ++i) { + result &= (atomKind[i] == other.atomKind[i]); + result &= (atomMass[i] == other.atomMass[i]); + result &= (atomCharge[i] == other.atomCharge[i]); + } + result &= (atomNames == other.atomNames); + result &= (resNames == other.resNames); + result &= (atomTypeNames == other.atomTypeNames); + result &= (isMultiResidue == other.isMultiResidue); + result &= (intraMoleculeResIDs == other.intraMoleculeResIDs); + result &= (name == other.name); + result &= (kindIndex == other.kindIndex); + result &= (molMass == other.molMass); +#if ENSEMBLE == GCMC + result &= (chemPot == other.chemPot); +#endif + return result; +} + +void MoleculeKind::InitAtoms(mol_setup::MolKind const &molData) { numAtoms = molData.atoms.size(); atomKind = new uint[numAtoms]; atomMass = new double[numAtoms]; @@ -131,15 +142,15 @@ void MoleculeKind::InitAtoms(mol_setup::MolKind const& molData) atomNames.clear(); resNames.clear(); - /* These two entries all PSFOutput to + /* These two entries all PSFOutput to correctly assign residueIDs to a map containing multi-residue and standard entries. */ isMultiResidue = molData.isMultiResidue; intraMoleculeResIDs = molData.intraMoleculeResIDs; - //convert array of structures to structure of arrays - for(uint i = 0; i < numAtoms; ++i) { - const mol_setup::Atom& atom = molData.atoms[i]; + // convert array of structures to structure of arrays + for (uint i = 0; i < numAtoms; ++i) { + const mol_setup::Atom &atom = molData.atoms[i]; atomNames.push_back(atom.name); resNames.push_back(atom.residue); atomTypeNames.push_back(atom.type); @@ -150,22 +161,20 @@ void MoleculeKind::InitAtoms(mol_setup::MolKind const& molData) } } -double MoleculeKind::GetMoleculeCharge() -{ +double MoleculeKind::GetMoleculeCharge() { double netCharge = 0.0; - for(uint i = 0; i < numAtoms; ++i) { - //to calculate net charge + for (uint i = 0; i < numAtoms; ++i) { + // to calculate net charge netCharge += atomCharge[i]; } return netCharge; } -bool MoleculeKind::MoleculeHasCharge() -{ - for(uint i = 0; i < numAtoms; ++i) { - if(std::abs(atomCharge[i]) > 0.0) +bool MoleculeKind::MoleculeHasCharge() { + for (uint i = 0; i < numAtoms; ++i) { + if (std::abs(atomCharge[i]) > 0.0) return true; } return false; diff --git a/src/MoleculeKind.h b/src/MoleculeKind.h index b26e22bef..87e80cc8f 100644 --- a/src/MoleculeKind.h +++ b/src/MoleculeKind.h @@ -1,36 +1,30 @@ -/******************************************************************************* -GPU OPTIMIZED MONTE CARLO (GOMC) 2.70 -Copyright (C) 2018 GOMC Group -A copy of the GNU General Public License can be found in the COPYRIGHT.txt -along with this program, also can be found at . -********************************************************************************/ -#ifndef FF_MOLECULE_H -#define FF_MOLECULE_H - -#include "BasicTypes.h" //For uint -#include "EnsemblePreprocessor.h" -#include "SubdividedArray.h" -#include "Geometry.h" //members -#include "CBMC.h" +/****************************************************************************** +GPU OPTIMIZED MONTE CARLO (GOMC) Copyright (C) GOMC Group +A copy of the MIT License can be found in License.txt with this program or at +. +******************************************************************************/ +#ifndef MOLECULE_KIND_H +#define MOLECULE_KIND_H +#include #include #include -#include - +#include "BasicTypes.h" //For uint +#include "CBMC.h" +#include "EnsemblePreprocessor.h" +#include "Geometry.h" //members +#include "SubdividedArray.h" -namespace mol_setup -{ +namespace mol_setup { class Atom; class MolKind; -} -namespace ff_setup -{ +} // namespace mol_setup +namespace ff_setup { class Bond; class FFBase; -} -namespace cbmc -{ +} // namespace ff_setup +namespace cbmc { class TrialMol; } @@ -41,41 +35,18 @@ class System; class Forcefield; class Setup; -class MoleculeKind -{ +class MoleculeKind { public: - MoleculeKind(); ~MoleculeKind(); - uint NumAtoms() const - { - return numAtoms; - } - uint NumBonds() const - { - return bondList.count; - } - uint NumAngles() const - { - return angles.Count(); - } - uint NumDihs() const - { - return dihedrals.Count(); - } - uint NumImps() const - { - return impropers.Count(); - } - uint NumDons() const - { - return donorList.count; - } - uint NumAccs() const - { - return acceptorList.count; - } + uint NumAtoms() const { return numAtoms; } + uint NumBonds() const { return bondList.count; } + uint NumAngles() const { return angles.Count(); } + uint NumDihs() const { return dihedrals.Count(); } + uint NumImps() const { return impropers.Count(); } + uint NumDons() const { return donorList.count; } + uint NumAccs() const { return acceptorList.count; } /* uint NumNNBs() const { @@ -90,79 +61,60 @@ class MoleculeKind return crossterms.Count(); } */ - uint AtomKind(const uint a) const - { - return atomKind[a]; - } - double AtomCharge(const uint a) const - { - return atomCharge[a]; - } + uint AtomKind(const uint a) const { return atomKind[a]; } + double AtomCharge(const uint a) const { return atomCharge[a]; } - //Initialize this kind - //Exits program if param and psf files don't match - void Init(uint & l_kindIndex, - std::string const& l_name, - Setup const& setup, - Forcefield const& forcefield, - System & sys); - - //Invoke CBMC, oldMol and newMol will be modified - void Build(cbmc::TrialMol& oldMol, cbmc::TrialMol& newMol, - const uint molIndex) - { + // Initialize this kind + // Exits program if param and psf files don't match + void Init(uint &l_kindIndex, std::string const &l_name, Setup const &setup, + Forcefield const &forcefield, System &sys); + + // Invoke CBMC, oldMol and newMol will be modified + void Build(cbmc::TrialMol &oldMol, cbmc::TrialMol &newMol, + const uint molIndex) { builder->Build(oldMol, newMol, molIndex); } - //CBMC for regrowth move - void Regrowth(cbmc::TrialMol& oldMol, cbmc::TrialMol& newMol, - const uint molIndex) - { + // CBMC for regrowth move + void Regrowth(cbmc::TrialMol &oldMol, cbmc::TrialMol &newMol, + const uint molIndex) { builder->Regrowth(oldMol, newMol, molIndex); } - //Crank Shaft move - void CrankShaft(cbmc::TrialMol& oldMol, cbmc::TrialMol& newMol, - const uint molIndex) - { + // Crank Shaft move + void CrankShaft(cbmc::TrialMol &oldMol, cbmc::TrialMol &newMol, + const uint molIndex) { builder->CrankShaft(oldMol, newMol, molIndex); } // Targeted Swap move - void BuildGrowInCav(cbmc::TrialMol& oldMol, cbmc::TrialMol& newMol, - const uint molIndex) - { + void BuildGrowInCav(cbmc::TrialMol &oldMol, cbmc::TrialMol &newMol, + const uint molIndex) { builder->BuildGrowInCav(oldMol, newMol, molIndex); } - //Used in MEMC move - void BuildIDNew(cbmc::TrialMol& newMol, const uint molIndex) - { + // Used in MEMC move + void BuildIDNew(cbmc::TrialMol &newMol, const uint molIndex) { builder->BuildIDNew(newMol, molIndex); } - void BuildIDOld(cbmc::TrialMol& oldMol, const uint molIndex) - { + void BuildIDOld(cbmc::TrialMol &oldMol, const uint molIndex) { builder->BuildIDOld(oldMol, molIndex); } - void BuildNew(cbmc::TrialMol& newMol, const uint molIndex) - { + void BuildNew(cbmc::TrialMol &newMol, const uint molIndex) { builder->BuildNew(newMol, molIndex); } - void BuildOld(cbmc::TrialMol& oldMol, const uint molIndex) - { + void BuildOld(cbmc::TrialMol &oldMol, const uint molIndex) { builder->BuildOld(oldMol, molIndex); } - void BuildGrowNew(cbmc::TrialMol& newMol, const uint molIndex) - { + void BuildGrowNew(cbmc::TrialMol &newMol, const uint molIndex) { builder->BuildGrowNew(newMol, molIndex); } - void BuildGrowOld(cbmc::TrialMol& oldMol, const uint molIndex) - { + void BuildGrowOld(cbmc::TrialMol &oldMol, const uint molIndex) { builder->BuildGrowOld(oldMol, molIndex); } @@ -170,10 +122,11 @@ class MoleculeKind bool MoleculeHasCharge(); - SortedNonbond sortedNB, sortedNB_1_4, sortedNB_1_3, sortedEwaldNB; + bool operator==(const MoleculeKind &other); + SortedNonbond sortedNB, sortedNB_1_4, sortedNB_1_3, sortedEwaldNB; - //these are used for total energy calculations, see Geometry.h/cpp + // these are used for total energy calculations, see Geometry.h/cpp Nonbond nonBonded; Nonbond_1_4 nonBonded_1_4; Nonbond_1_3 nonBonded_1_3; @@ -183,15 +136,20 @@ class MoleculeKind GeomFeature angles; GeomFeature dihedrals; GeomFeature impropers; - + bool oneThree, oneFour; - std::string name; + // uniqueName - guarunteed to be unique, the map key + // name - not guarunteed to be unique + // -if a protein, == PROT(A...Z) + // -if non-protein, residue name + std::string name, uniqueName; + ; uint kindIndex; std::vector atomNames, atomTypeNames, resNames; double molMass; - double * atomMass; + double *atomMass; bool isMultiResidue; std::vector intraMoleculeResIDs; @@ -201,23 +159,17 @@ class MoleculeKind #endif private: + void InitAtoms(mol_setup::MolKind const &molData); - void InitAtoms(mol_setup::MolKind const& molData); - - //uses buildBonds to check if molecule is branched - //bool CheckBranches(); - void InitCBMC(System& sys, Forcefield& ff, - Setup& set); + // uses buildBonds to check if molecule is branched + // bool CheckBranches(); + void InitCBMC(System &sys, Forcefield &ff, Setup &set); - cbmc::CBMC* builder; + cbmc::CBMC *builder; uint numAtoms; - uint * atomKind; - double * atomCharge; + uint *atomKind; + double *atomCharge; }; - - - - -#endif /*FF_MOLECULE_H*/ +#endif /*MOLECULE_KIND_H*/ diff --git a/src/MoleculeLookup.cpp b/src/MoleculeLookup.cpp index e6d896fc4..c81717981 100644 --- a/src/MoleculeLookup.cpp +++ b/src/MoleculeLookup.cpp @@ -1,151 +1,140 @@ -/******************************************************************************* -GPU OPTIMIZED MONTE CARLO (GOMC) 2.70 -Copyright (C) 2018 GOMC Group -A copy of the GNU General Public License can be found in the COPYRIGHT.txt -along with this program, also can be found at . -********************************************************************************/ +/****************************************************************************** +GPU OPTIMIZED MONTE CARLO (GOMC) Copyright (C) GOMC Group +A copy of the MIT License can be found in License.txt with this program or at +. +******************************************************************************/ #include "MoleculeLookup.h" //Header spec. -#include "EnsemblePreprocessor.h" //For box total -#include "PRNG.h" //For index selection -#include "PDBSetup.h" //For init. -#include "Molecules.h" //For init. + #include -#include #include +#include + +#include "EnsemblePreprocessor.h" //For box total +#include "Molecules.h" //For init. +#include "PDBSetup.h" //For init. +#include "PRNG.h" //For index selection #ifdef GOMC_CUDA #include #include + #include "CUDAMemoryManager.cuh" #include "VariablesCUDA.cuh" #endif -void MoleculeLookup::Init(const Molecules& mols, - const pdb_setup::Atoms& atomData, - Forcefield &ff, - bool restartFromCheckpoint) -{ - this->restartFromCheckpoint = restartFromCheckpoint; - - numKinds = mols.GetKindsCount(); - - molLookup = new uint[mols.count]; - molLookupCount = mols.count; - // beta has same size as total number of atoms - molIndex = new int[atomData.beta.size()]; - atomIndex = new int[atomData.beta.size()]; - molKind = new int[atomData.beta.size()]; - atomKind = new int[atomData.beta.size()]; - atomCharge = new double[atomData.beta.size()]; - - //+1 to store end value - boxAndKindStart = new uint[numKinds * BOX_TOTAL + 1]; - boxAndKindSwappableCounts = new uint[numKinds * BOX_TOTAL]; - - boxAndKindStartCount = numKinds * BOX_TOTAL + 1; - - // vector[box][kind] = list of mol indices for kind in box - std::vector > > indexVector; - indexVector.resize(BOX_TOTAL); - fixedMolecule.resize(mols.count); - - for (int i = 0; i < (int) numKinds * BOX_TOTAL; i++){ - boxAndKindSwappableCounts[i] = 0; - } - - - for (uint b = 0; b < BOX_TOTAL; ++b) { - indexVector[b].resize(numKinds); - } - - int counter = 0; - for(uint m = 0; m < mols.count; ++m) { - uint box = atomData.box[mols.start[m]]; - uint kind = mols.kIndex[m]; - indexVector[box][kind].push_back(m); - const MoleculeKind& mk = mols.GetKind(m); - for(uint a = 0; a < mk.NumAtoms(); ++a) { - molIndex[counter] = int(m); - atomIndex[counter] = int(a); - molKind[counter] = int(kind); - atomKind[counter] = int(mk.AtomKind(a)); - atomCharge[counter] = mk.AtomCharge(a); - ++counter; +void MoleculeLookup::Init(const Molecules &mols, + const pdb_setup::Atoms &atomData, Forcefield &ff, + bool restartFromCheckpoint) { + // If we restFromChk, this info comes from file + if (restartFromCheckpoint) { + // Do nothing + } else { + // Always allocate the raw array memory + numKinds = mols.GetKindsCount(); + + molLookup = new uint[mols.count]; + molLookupCount = mols.count; + // beta has same size as total number of atoms + atomCount = atomData.beta.size(); + molIndex = new int[atomCount]; + atomIndex = new int[atomCount]; + molKind = new int[atomCount]; + atomKind = new int[atomCount]; + atomCharge = new double[atomCount]; + + //+1 to store end value + boxAndKindStartLength = numKinds * BOX_TOTAL + 1; + boxAndKindSwappableLength = numKinds * BOX_TOTAL; + + boxAndKindStart = new uint[boxAndKindStartLength]; + boxAndKindSwappableCounts = new uint[boxAndKindSwappableLength]; + + // vector[box][kind] = list of mol indices for kind in box + std::vector>> indexVector; + indexVector.resize(BOX_TOTAL); + fixedMolecule.resize(mols.count); + + for (int i = 0; i < (int)numKinds * BOX_TOTAL; i++) { + boxAndKindSwappableCounts[i] = 0; } - - - /* We don't currently support hybrid molecules - part fixed part flexible - so we get a consensus based on the precendent of betas defined in this method */ - uint pStart = 0, pEnd = 0; - mols.GetRangeStartStop(pStart, pEnd, m); - fixedMolecule[m] = GetConsensusMolBeta(pStart, pEnd, atomData.beta, m, box, mols.kinds[mols.kIndex[m]].name); - - //Find the kind that can be swap(beta == 0) or move(beta == 0 or 2) - if(fixedMolecule[m] == 0) { - if(std::find(canSwapKind.begin(), canSwapKind.end(), kind) == - canSwapKind.end()) - canSwapKind.push_back(kind); - - if(std::find(canMoveKind.begin(), canMoveKind.end(), kind) == - canMoveKind.end()) - canMoveKind.push_back(kind); - - boxAndKindSwappableCounts[box * numKinds + kind]++; - - } else if(fixedMolecule[m] == 2) { - if(std::find(canMoveKind.begin(), canMoveKind.end(), kind) == - canMoveKind.end()) - canMoveKind.push_back(kind); - + for (uint b = 0; b < BOX_TOTAL; ++b) { + indexVector[b].resize(numKinds); } - } + int counter = 0; + for (uint m = 0; m < mols.count; ++m) { + uint box = atomData.box[mols.start[m]]; + uint kind = mols.kIndex[m]; + indexVector[box][kind].push_back(m); + const MoleculeKind &mk = mols.GetKind(m); + for (uint a = 0; a < mk.NumAtoms(); ++a) { + molIndex[counter] = int(m); + atomIndex[counter] = int(a); + molKind[counter] = int(kind); + atomKind[counter] = int(mk.AtomKind(a)); + atomCharge[counter] = mk.AtomCharge(a); + ++counter; + } - uint* progress = molLookup; - for (uint b = 0; b < BOX_TOTAL; ++b) { - for (uint k = 0; k < numKinds; ++k) { - boxAndKindStart[b * numKinds + k] = progress - molLookup; - progress = std::copy(indexVector[b][k].begin(), - indexVector[b][k].end(), progress); + /* We don't currently support hybrid molecules - part fixed part flexible + so we get a consensus based on the precendent of betas defined in this + method */ + uint pStart = 0, pEnd = 0; + mols.GetRangeStartStop(pStart, pEnd, m); + fixedMolecule[m] = GetConsensusMolBeta( + pStart, pEnd, atomData.beta, m, box, mols.kinds[mols.kIndex[m]].name); + + // Find the kind that can be swap(beta == 0) or move(beta == 0 or 2) + if (fixedMolecule[m] == 0) { + if (std::find(canSwapKind.begin(), canSwapKind.end(), kind) == + canSwapKind.end()) + canSwapKind.push_back(kind); + + if (std::find(canMoveKind.begin(), canMoveKind.end(), kind) == + canMoveKind.end()) + canMoveKind.push_back(kind); + + boxAndKindSwappableCounts[box * numKinds + kind]++; + + } else if (fixedMolecule[m] == 2) { + if (std::find(canMoveKind.begin(), canMoveKind.end(), kind) == + canMoveKind.end()) + canMoveKind.push_back(kind); + } } - } - boxAndKindStart[numKinds * BOX_TOTAL] = mols.count; - - /* originalMoleculeIndices have 2 sources - if a new run, they are depedent on the originalMolInds set below - if a checkpointed run, they are the originalInds permuted through mol transfers */ - if (!restartFromCheckpoint){ - originalMoleculeIndices = new uint32_t[mols.count]; - permutedMoleculeIndices = new uint32_t[mols.count]; - for (uint molI = 0; molI < molLookupCount; ++molI){ - originalMoleculeIndices[molI] = molI; - permutedMoleculeIndices[molI] = molI; + uint *progress = molLookup; + for (uint b = 0; b < BOX_TOTAL; ++b) { + for (uint k = 0; k < numKinds; ++k) { + boxAndKindStart[b * numKinds + k] = progress - molLookup; + progress = std::copy(indexVector[b][k].begin(), indexVector[b][k].end(), + progress); + } } - } + boxAndKindStart[numKinds * BOX_TOTAL] = mols.count; + } // allocate and set gpu variables #ifdef GOMC_CUDA VariablesCUDA *cudaVars = ff.particles->getCUDAVars(); int numMol = mols.count + 1; // allocate memory to store molecule start atom index - CUMALLOC((void**) &cudaVars->gpu_startAtomIdx, numMol * sizeof(int)); + CUMALLOC((void **)&cudaVars->gpu_startAtomIdx, numMol * sizeof(int)); // copy start atom index - cudaMemcpy(cudaVars->gpu_startAtomIdx, mols.start, numMol * sizeof(int), cudaMemcpyHostToDevice); + cudaMemcpy(cudaVars->gpu_startAtomIdx, mols.start, numMol * sizeof(int), + cudaMemcpyHostToDevice); #endif - } -uint MoleculeLookup::NumInBox(const uint box) const -{ - return boxAndKindStart[(box + 1) * numKinds] - - boxAndKindStart[box * numKinds]; +uint MoleculeLookup::NumInBox(const uint box) const { + return boxAndKindStart[(box + 1) * numKinds] - + boxAndKindStart[box * numKinds]; } -void MoleculeLookup::TotalAndDensity -(uint * numByBox, uint * numByKindBox, double * molFractionByKindBox, - double * densityByKindBox, double const*const volInv) const -{ +void MoleculeLookup::TotalAndDensity(uint *numByBox, uint *numByKindBox, + double *molFractionByKindBox, + double *densityByKindBox, + double const *const volInv) const { for (uint b = 0; b < BOX_TOTAL; ++b) { numByBox[b] = 0.0; for (uint k = 0; k < numKinds; ++k) { @@ -156,33 +145,30 @@ void MoleculeLookup::TotalAndDensity numByBox[b] += numMK; } - //Calculate mol fractions + // Calculate mol fractions if (numKinds > 1) { for (uint k = 0; k < numKinds; ++k) { uint mkIdx = k + numKinds * b; if (numByBox[b] > 0) { - molFractionByKindBox[mkIdx] = (double)numByKindBox[mkIdx] / - (double)numByBox[b]; + molFractionByKindBox[mkIdx] = + (double)numByKindBox[mkIdx] / (double)numByBox[b]; } else { molFractionByKindBox[mkIdx] = 0.0; } } } - } - } #ifdef VARIABLE_PARTICLE_NUMBER - bool MoleculeLookup::ShiftMolBox(const uint mol, const uint currentBox, - const uint intoBox, const uint kind) -{ - uint index = std::find( - molLookup + boxAndKindStart[currentBox * numKinds + kind], - molLookup + boxAndKindStart[currentBox * numKinds + kind + 1], mol) - - molLookup; + const uint intoBox, const uint kind) { + uint index = + std::find(molLookup + boxAndKindStart[currentBox * numKinds + kind], + molLookup + boxAndKindStart[currentBox * numKinds + kind + 1], + mol) - + molLookup; assert(index != boxAndKindStart[currentBox * numKinds + kind + 1]); assert(molLookup[index] == mol); Shift(index, currentBox, intoBox, kind); @@ -190,8 +176,7 @@ bool MoleculeLookup::ShiftMolBox(const uint mol, const uint currentBox, } void MoleculeLookup::Shift(const uint index, const uint currentBox, - const uint intoBox, const uint kind) -{ + const uint intoBox, const uint kind) { uint oldIndex = index; uint newIndex; uint section = currentBox * numKinds + kind; @@ -199,13 +184,11 @@ void MoleculeLookup::Shift(const uint index, const uint currentBox, boxAndKindSwappableCounts[section]--; boxAndKindSwappableCounts[intoBox * numKinds + kind]++; - if(currentBox >= intoBox) { + if (currentBox >= intoBox) { while (section != intoBox * numKinds + kind) { newIndex = boxAndKindStart[section]++; std::swap(molLookup[oldIndex], molLookup[newIndex]); std::swap(oldIndex, newIndex); - if (!restartFromCheckpoint) - std::swap(permutedMoleculeIndices[oldIndex], permutedMoleculeIndices[newIndex]); --section; } } else { @@ -213,50 +196,42 @@ void MoleculeLookup::Shift(const uint index, const uint currentBox, newIndex = --boxAndKindStart[++section]; std::swap(molLookup[oldIndex], molLookup[newIndex]); std::swap(oldIndex, newIndex); - if (!restartFromCheckpoint) - std::swap(permutedMoleculeIndices[oldIndex], permutedMoleculeIndices[newIndex]); } } } #endif /*ifdef VARIABLE_PARTICLE_NUMBER*/ -uint MoleculeLookup::GetConsensusMolBeta( const uint pStart, - const uint pEnd, - const std::vector & betas, - const uint m, - const uint box, - const std::string & name){ +uint MoleculeLookup::GetConsensusMolBeta(const uint pStart, const uint pEnd, + const std::vector &betas, + const uint m, const uint box, + const std::string &name) { double firstBeta = 0.0; double consensusBeta = 0.0; for (uint p = pStart; p < pEnd; ++p) { - if (p == pStart){ + if (p == pStart) { firstBeta = betas[p]; consensusBeta = firstBeta; - } - if (firstBeta != betas[p]){ - std::cout << - "\nWarning: Conflict between the beta values of atoms in the same molecule" << - "\nName : " << name << - "\nMol Index : " << m << - "\nConflicting Indices" << - "\nStarting Index : " << pStart << - "\nConflicting Index : " << p << std::endl; + } + if (firstBeta != betas[p]) { + std::cout << "\nWarning: Conflict between the beta values of atoms in " + "the same molecule" + << "\nName : " << name << "\nMol Index : " << m + << "\nConflicting Indices" << "\nStarting Index : " << pStart + << "\nConflicting Index : " << p << std::endl; /* A beta == 1 functions like multiplying any number by 0, - even if there is only 1 atom with beta == 1, + even if there is only 1 atom with beta == 1, the entire molecule will be fixed */ - if (firstBeta == 1.0 || betas[p] == 1.0){ - std::cout << "Beta == 1.0 takes precedent, so " << - "\nName : " << name << - "\nMol Index : " << m << - "\nis fixed in place." << std::endl; + if (firstBeta == 1.0 || betas[p] == 1.0) { + std::cout << "Beta == 1.0 takes precedent, so " << "\nName : " << name + << "\nMol Index : " << m << "\nis fixed in place." + << std::endl; consensusBeta = 1.0; break; } else { - std::cout << "Beta == 2.0 takes precedent, so " << - "\nName: " << name << - "\nMol Index: " << m << - "\nis fixed in box " << box << std::endl; + std::cout << "Beta == 2.0 takes precedent, so " << "\nName: " << name + << "\nMol Index: " << m << "\nis fixed in box " << box + << std::endl; consensusBeta = 2.0; } } @@ -264,24 +239,101 @@ uint MoleculeLookup::GetConsensusMolBeta( const uint pStart, return (uint)consensusBeta; } -MoleculeLookup::box_iterator MoleculeLookup::box_iterator::operator++(int) -{ +MoleculeLookup::box_iterator MoleculeLookup::box_iterator::operator++(int) { box_iterator tmp = *this; ++(*this); return tmp; } +MoleculeLookup::box_iterator::box_iterator(const uint *_pLook, + const uint *_pSec) + : pIt(_pLook + *_pSec) {} -MoleculeLookup::box_iterator::box_iterator(uint* _pLook, uint* _pSec) - : pIt(_pLook + * _pSec) {} - - -MoleculeLookup::box_iterator MoleculeLookup::BoxBegin(const uint box) const -{ +MoleculeLookup::box_iterator MoleculeLookup::BoxBegin(const uint box) const { return box_iterator(molLookup, boxAndKindStart + box * numKinds); } -MoleculeLookup::box_iterator MoleculeLookup::BoxEnd(const uint box) const -{ +MoleculeLookup::box_iterator MoleculeLookup::BoxEnd(const uint box) const { return box_iterator(molLookup, boxAndKindStart + (box + 1) * numKinds); } + +MoleculeLookup &MoleculeLookup::operator=(const MoleculeLookup &rhs) { + molLookupCount = rhs.molLookupCount; + boxAndKindStartLength = rhs.boxAndKindStartLength; + boxAndKindSwappableLength = rhs.boxAndKindSwappableLength; + atomCount = rhs.atomCount; + numKinds = rhs.numKinds; + + fixedMolecule = rhs.fixedMolecule; + canSwapKind = rhs.canSwapKind; // Kinds that can move intra and inter box + canMoveKind = rhs.canMoveKind; // Kinds that can move intra box only + + return *this; +} + +void MoleculeLookup::AllocateMemory(int molLookupCount, int atomCount, + int boxAndKindStartLength, + int boxAndKindSwappableLength) { + if (molLookup == NULL) + molLookup = new uint32_t[molLookupCount]; + if (molIndex == NULL) + molIndex = new int32_t[atomCount]; + if (atomIndex == NULL) + atomIndex = new int32_t[atomCount]; + if (molKind == NULL) + molKind = new int32_t[atomCount]; + if (atomKind == NULL) + atomKind = new int32_t[atomCount]; + if (atomCharge == NULL) + atomCharge = new double[atomCount]; + if (boxAndKindStart == NULL) + boxAndKindStart = new uint32_t[boxAndKindStartLength]; + if (boxAndKindSwappableCounts == NULL) + boxAndKindSwappableCounts = new uint32_t[boxAndKindSwappableLength]; +} + +bool MoleculeLookup::operator==(const MoleculeLookup &rhs) { + bool result = true; + result &= (molLookupCount == rhs.molLookupCount); + for (int index = 0; index < molLookupCount; ++index) { + result &= (molLookup[index] == rhs.molLookup[index]); + } + // index [BOX_TOTAL * kind + box] is the first element of that kind/box in + // molLookup + // index [BOX_TOTAL * kind + box + 1] is the element after the end + // of that kind/box + result &= (boxAndKindStartLength == rhs.boxAndKindStartLength); + for (int index = 0; index < boxAndKindStartLength; ++index) { + result &= (boxAndKindStart[index] == rhs.boxAndKindStart[index]); + } + result &= (boxAndKindSwappableLength == rhs.boxAndKindSwappableLength); + for (int index = 0; index < boxAndKindSwappableLength; ++index) { + result &= (boxAndKindSwappableCounts[index] == + rhs.boxAndKindSwappableCounts[index]); + } + result &= (numKinds == rhs.numKinds); + result &= (fixedMolecule == rhs.fixedMolecule); + result &= (canSwapKind == + rhs.canSwapKind); // Kinds that can move intra and inter box + result &= + (canMoveKind == rhs.canMoveKind); // Kinds that can move intra box only + result &= (atomCount == rhs.atomCount); + for (int index = 0; index < atomCount; ++index) { + result &= + (molIndex[index] == rhs.molIndex[index]); // stores the molecule index + // for global atom index + result &= (atomIndex[index] == + rhs.atomIndex[index]); // stores the local atom index for global + // atom index + result &= + (molKind[index] == + rhs.molKind[index]); // stores the molecule kind for global atom index + result &= + (atomKind[index] == + rhs.atomKind[index]); // stores the atom kind for global atom index + result &= (atomCharge[index] == + rhs.atomCharge[index]); // stores the atom's charge for global + // atom index + } + return result; +} diff --git a/src/MoleculeLookup.h b/src/MoleculeLookup.h index e17460953..126ccdeb6 100644 --- a/src/MoleculeLookup.h +++ b/src/MoleculeLookup.h @@ -1,272 +1,249 @@ -/******************************************************************************* -GPU OPTIMIZED MONTE CARLO (GOMC) 2.70 -Copyright (C) 2018 GOMC Group -A copy of the GNU General Public License can be found in the COPYRIGHT.txt -along with this program, also can be found at . -********************************************************************************/ -#ifndef MOLECULELOOKUP_H -#define MOLECULELOOKUP_H +/****************************************************************************** +GPU OPTIMIZED MONTE CARLO (GOMC) Copyright (C) GOMC Group +A copy of the MIT License can be found in License.txt with this program or at +. +******************************************************************************/ +#ifndef MOLECULE_LOOKUP_H +#define MOLECULE_LOOKUP_H + +#include +#include +#include +#include +#include +#include "BasicTypes.h" //For uint #include "EnsemblePreprocessor.h" //for BOX_TOTAL -#include "BasicTypes.h" //For uint -#include "algorithm" #include "Forcefield.h" -#include -#include +#include "algorithm" + class CheckpointOutput; -namespace pdb_setup -{ +namespace pdb_setup { class Atoms; } class Molecules; -//CLASS: MoleculeLookup -//This class provides a randomly chosen molecule index of a given kind in -//a given box requires updating with ShiftMolBox when a molecule is -//transferred from one box to another -class MoleculeLookup -{ +// CLASS: MoleculeLookup +// This class provides a randomly chosen molecule index of a given kind in +// a given box requires updating with ShiftMolBox when a molecule is +// transferred from one box to another +class MoleculeLookup { public: - - MoleculeLookup() : molLookup(NULL), boxAndKindStart(NULL), boxAndKindSwappableCounts(NULL), - molIndex(NULL), atomIndex(NULL), molKind(NULL), atomKind(NULL), atomCharge(NULL) {} - - ~MoleculeLookup() - { - delete[] molLookup; - delete[] boxAndKindStart; - delete[] molIndex; - delete[] atomIndex; - delete[] molKind; - delete[] atomKind; - delete[] atomCharge; - delete[] boxAndKindSwappableCounts; - delete[] originalMoleculeIndices; - delete[] permutedMoleculeIndices; - } - - //Initialize this object to be consistent with Molecules mols - void Init(Molecules const& mols, const pdb_setup::Atoms& atomData, + MoleculeLookup() + : molLookup(NULL), boxAndKindStart(NULL), boxAndKindSwappableCounts(NULL), + molIndex(NULL), atomIndex(NULL), molKind(NULL), atomKind(NULL), + atomCharge(NULL) {} + + ~MoleculeLookup() { + if (molLookup != NULL) + delete[] molLookup; + if (molIndex != NULL) + delete[] molIndex; + if (atomIndex != NULL) + delete[] atomIndex; + if (molKind != NULL) + delete[] molKind; + if (atomKind != NULL) + delete[] atomKind; + if (atomCharge != NULL) + delete[] atomCharge; + if (boxAndKindStart != NULL) + delete[] boxAndKindStart; + if (boxAndKindSwappableCounts != NULL) + delete[] boxAndKindSwappableCounts; + } + + MoleculeLookup &operator=(const MoleculeLookup &rhs); + bool operator==(const MoleculeLookup &rhs); + + // Initialize this object to be consistent with Molecules mols + void Init(Molecules const &mols, const pdb_setup::Atoms &atomData, Forcefield &ff, bool restartFromCheckpoint); - uint GetNumKind(void) const - { - return numKinds; - } + uint GetNumKind(void) const { return numKinds; } - uint GetNumCanSwapKind(void) const - { - return canSwapKind.size(); - } + uint GetNumCanSwapKind(void) const { return canSwapKind.size(); } - uint GetNumCanMoveKind(void) const - { - return canMoveKind.size(); - } + uint GetNumCanMoveKind(void) const { return canMoveKind.size(); } - uint GetCanSwapKind(const uint k) const - { - return canSwapKind[k]; - } + uint GetCanSwapKind(const uint k) const { return canSwapKind[k]; } // returns true if molecule kind k can transfer between boxes - bool IsKindSwapable(const uint k) - { - if(std::find(canSwapKind.begin(), canSwapKind.end(), k) == canSwapKind.end()) { + bool IsKindSwapable(const uint k) { + if (std::find(canSwapKind.begin(), canSwapKind.end(), k) == + canSwapKind.end()) { return false; - } else { + } else { return true; } } - uint GetCanMoveKind(const uint k) const - { - return canMoveKind[k]; - } + uint GetCanMoveKind(const uint k) const { return canMoveKind[k]; } // returns true if molecule kind k can move in it's box - bool IsKindMoveable(const uint k) - { - if(std::find(canMoveKind.begin(), canMoveKind.end(), k) == canMoveKind.end()) { + bool IsKindMoveable(const uint k) { + if (std::find(canMoveKind.begin(), canMoveKind.end(), k) == + canMoveKind.end()) { return false; - } else { + } else { return true; } } - //Returns number of given kind in given box + // Returns number of given kind in given box uint NumKindInBox(const uint kind, const uint box) const; uint NumKindInBoxSwappable(const uint kind, const uint box) const; - //!Returns total number of molecules in a given box + //! Returns total number of molecules in a given box uint NumInBox(const uint box) const; - uint GetBeta( const uint m) const - { - return fixedMolecule[m]; - } + uint GetBeta(const uint m) const { return fixedMolecule[m]; } - bool IsFix(const uint m) const - { - return (fixedMolecule[m] == 1); - } + bool IsFix(const uint m) const { return (fixedMolecule[m] == 1); } - bool IsNoSwap(const uint m) const - { - return (fixedMolecule[m] >= 1); - } + bool IsNoSwap(const uint m) const { return (fixedMolecule[m] >= 1); } - uint GetMolNum(const uint subIndex, const uint kind, const uint box) - { + uint GetMolNum(const uint subIndex, const uint kind, const uint box) { return molLookup[boxAndKindStart[box * numKinds + kind] + subIndex]; } - uint GetSortedMolNum(const uint subIndex, const uint kind, const uint box) - { - return originalMoleculeIndices[molLookup[boxAndKindStart[box * numKinds + kind] + subIndex]]; - } - // determine if molecule is in this box or not - bool IsMoleculeInBox(const uint &molIdx, const uint &kindIdx, const uint &box) - { - uint index = std::find( - molLookup + boxAndKindStart[box * numKinds + kindIdx], - molLookup + boxAndKindStart[box * numKinds + kindIdx + 1], molIdx) - - molLookup; - - return ((molLookup[index] == molIdx)); + bool IsMoleculeInBox(const uint &molIdx, const uint &kindIdx, + const uint &box) const { + uint index = + std::find(molLookup + boxAndKindStart[box * numKinds + kindIdx], + molLookup + boxAndKindStart[box * numKinds + kindIdx + 1], + molIdx) - + molLookup; + + // std::find returns the last value if not found, so then return false + return (index < boxAndKindStart[box * numKinds + kindIdx + 1]); } // determine if atom is in this box or not// uses global atom index - bool IsAtomInBox(const uint &aIdx, const uint &box) - { + bool IsAtomInBox(const uint &aIdx, const uint &box) { return IsMoleculeInBox(molIndex[aIdx], molKind[aIdx], box); } - void TotalAndDensity(uint * numByBox, uint * numByKindBox, - double * molFractionByBoxKind, - double * densityByKindBox, - double const * const volInv) const; + void TotalAndDensity(uint *numByBox, uint *numByKindBox, + double *molFractionByBoxKind, double *densityByKindBox, + double const *const volInv) const; #ifdef VARIABLE_PARTICLE_NUMBER - //Registers shift of mol into intoBox - //Returns true if shift was successful, false otherwise - bool ShiftMolBox(const uint mol, const uint currentBox, - const uint intoBox, const uint kind); + // Registers shift of mol into intoBox + // Returns true if shift was successful, false otherwise + bool ShiftMolBox(const uint mol, const uint currentBox, const uint intoBox, + const uint kind); #endif -static uint GetConsensusMolBeta( const uint pStart, - const uint pEnd, - const std::vector & betas, - const uint m, - const uint box, - const std::string & name); + static uint GetConsensusMolBeta(const uint pStart, const uint pEnd, + const std::vector &betas, + const uint m, const uint box, + const std::string &name); - //iterator to traverse all the molecules in a particular box + // iterator to traverse all the molecules in a particular box class box_iterator; friend class MoleculeLookup::box_iterator; friend class CheckpointSetup; box_iterator BoxBegin(const uint box) const; box_iterator BoxEnd(const uint box) const; -//private: + // private: #ifdef VARIABLE_PARTICLE_NUMBER - void Shift(const uint index, const uint currentBox, - const uint intoBox, const uint kind); + void Shift(const uint index, const uint currentBox, const uint intoBox, + const uint kind); #endif + // We keep the data stored in raw pointers for vectorization purposes. + + uint32_t molLookupCount; + uint32_t atomCount; + uint32_t boxAndKindStartLength; + uint32_t boxAndKindSwappableLength; + uint32_t numKinds; + + // array of indices for type Molecule, sorted by box and kind for + // move selection + uint32_t *molLookup; + + // index [BOX_TOTAL * kind + box] is the first element of that kind/box in + // molLookup + // index [BOX_TOTAL * kind + box + 1] is the element after the end + // of that kind/box + uint32_t *boxAndKindStart; + uint32_t *boxAndKindSwappableCounts; - //array of indices for type Molecule, sorted by box and kind for - //move selection - uint* molLookup; - uint molLookupCount; - //index [BOX_TOTAL * kind + box] is the first element of that kind/box in - //molLookup - //index [BOX_TOTAL * kind + box + 1] is the element after the end - //of that kind/box - uint* boxAndKindStart; - uint* boxAndKindSwappableCounts; - uint boxAndKindStartCount; - uint numKinds; - /* For consistent trajectory ordering across checkpoints */ - bool restartFromCheckpoint; - uint32_t * originalMoleculeIndices, * permutedMoleculeIndices; - - std::vector fixedMolecule; - std::vector canSwapKind; //Kinds that can move intra and inter box - std::vector canMoveKind; //Kinds that can move intra box only - int *molIndex; // stores the molecule index for global atom index - int *atomIndex; // stores the local atom index for global atom index - int *molKind; // stores the molecule kind for global atom index - int *atomKind; // stores the atom kind for global atom index - double *atomCharge; // stores the atom's charge for global atom index + int32_t *molIndex; // stores the molecule index for global atom index + int32_t *atomIndex; // stores the local atom index for global atom index + int32_t *molKind; // stores the molecule kind for global atom index + int32_t *atomKind; // stores the atom kind for global atom index + double *atomCharge; // stores the atom's charge for global + + std::vector fixedMolecule; + std::vector canSwapKind; // Kinds that can move intra and inter box + std::vector canMoveKind; // Kinds that can move intra box only // make CheckpointOutput class a friend so it can print all the private data friend class CheckpointOutput; + +private: + friend class cereal::access; + template + void serialize(Archive &ar, const unsigned int version) { + ar & molLookupCount; + ar & atomCount; + ar & boxAndKindStartLength; + ar & boxAndKindSwappableLength; + ar & numKinds; + ar & fixedMolecule; + ar & canSwapKind; + ar & canMoveKind; + } + + void AllocateMemory(int molLookupCount, int atomCount, + int boxAndKindStartLength, int boxAndKindSwappableLength); }; -inline uint MoleculeLookup::NumKindInBox(const uint kind, const uint box) const -{ +inline uint MoleculeLookup::NumKindInBox(const uint kind, + const uint box) const { return boxAndKindStart[box * numKinds + kind + 1] - boxAndKindStart[box * numKinds + kind]; } -inline uint MoleculeLookup::NumKindInBoxSwappable(const uint kind, const uint box) const -{ +inline uint MoleculeLookup::NumKindInBoxSwappable(const uint kind, + const uint box) const { return boxAndKindSwappableCounts[box * numKinds + kind]; } -class MoleculeLookup::box_iterator -{ +class MoleculeLookup::box_iterator { friend class MoleculeLookup; + public: - bool operator== (const box_iterator& rhs) const - { - return (pIt == rhs.pIt); - } - bool operator!= (const box_iterator& rhs) const - { - return !(*this == rhs); - } - bool operator< (const box_iterator& rhs) const - { - return (pIt < rhs.pIt); - } - bool operator> (const box_iterator& rhs) const - { - return (rhs < *this); - } - bool operator<= (const box_iterator& rhs) const - { - return !(rhs < *this); - } - bool operator>= (const box_iterator& rhs) const - { - return !(*this < rhs); - } - box_iterator& operator++ () - { + bool operator==(const box_iterator &rhs) const { return (pIt == rhs.pIt); } + bool operator!=(const box_iterator &rhs) const { return !(*this == rhs); } + bool operator<(const box_iterator &rhs) const { return (pIt < rhs.pIt); } + bool operator>(const box_iterator &rhs) const { return (rhs < *this); } + bool operator<=(const box_iterator &rhs) const { return !(rhs < *this); } + bool operator>=(const box_iterator &rhs) const { return !(*this < rhs); } + box_iterator &operator++() { ++pIt; return *this; } - box_iterator& operator-- () - { + box_iterator &operator--() { --pIt; return *this; } - box_iterator operator++ (int); - const uint& operator*() const - { - return *pIt; - } + box_iterator operator++(int); + const uint &operator*() const { return *pIt; } box_iterator() : pIt(NULL) {} + private: - box_iterator(uint * _pLook, uint * _pSec); - uint* pIt; + box_iterator(const uint *_pLook, const uint *_pSec); + uint const *pIt; }; -#endif +#endif /*MOLECULE_LOOKUP_H*/ diff --git a/src/Molecules.cpp b/src/Molecules.cpp index 05169a983..6ca589577 100644 --- a/src/Molecules.cpp +++ b/src/Molecules.cpp @@ -1,101 +1,105 @@ -/******************************************************************************* -GPU OPTIMIZED MONTE CARLO (GOMC) 2.70 -Copyright (C) 2018 GOMC Group -A copy of the GNU General Public License can be found in the COPYRIGHT.txt -along with this program, also can be found at . -********************************************************************************/ +/****************************************************************************** +GPU OPTIMIZED MONTE CARLO (GOMC) Copyright (C) GOMC Group +A copy of the MIT License can be found in License.txt with this program or at +. +******************************************************************************/ #include "Molecules.h" -#include "Setup.h" -#include "PDBSetup.h" //For init -#include "MolSetup.h" // "" -#include "FFSetup.h" // "" -#include "Forcefield.h" -#include "VectorLib.h" //for transfer. + #include //For count. +#include #include + +#include "FFSetup.h" // "" +#include "Forcefield.h" +#include "MolSetup.h" // "" +#include "PDBSetup.h" //For init +#include "Setup.h" #include "System.h" +#include "VectorLib.h" //for transfer. class System; +Molecules::Molecules() + : start(NULL), restartOrderedStart(NULL), kIndex(NULL), countByKind(NULL), + chain(NULL), kinds(NULL), pairEnCorrections(NULL), + pairVirCorrections(NULL), printFlag(true) {} -Molecules::Molecules() : start(NULL), originalStart(NULL), originalKIndex(NULL), kIndex(NULL), countByKind(NULL), - chain(NULL), kinds(NULL), pairEnCorrections(NULL), - pairVirCorrections(NULL), printFlag(true){} - -Molecules::~Molecules(void) -{ +Molecules::~Molecules(void) { delete[] start; - delete[] originalStart; - delete[] originalKIndex; - delete[] originalKIndex2CurrentKIndex; + if (restartFromCheckpoint) + delete[] restartOrderedStart; delete[] kIndex; delete[] countByKind; delete[] chain; delete[] beta; + delete[] occ; delete[] kinds; delete[] pairEnCorrections; delete[] pairVirCorrections; } -void Molecules::Init(Setup & setup, Forcefield & forcefield, - System & sys) -{ - pdb_setup::Atoms& atoms = setup.pdb.atoms; - //Molecule kinds arrays/data. +void Molecules::Init(Setup &setup, Forcefield &forcefield, System &sys) { + pdb_setup::Atoms &atoms = setup.pdb.atoms; + // Molecule kinds arrays/data. kindsCount = setup.mol.kindMap.size(); countByKind = new uint[kindsCount]; kinds = new MoleculeKind[kindsCount]; + if (kindsCount != setup.mol.molVars.molKindIndex) { + std::cout << "Error: Inconsistency between molecule map and number of " + "molecule kinds" + << std::endl + << "Error: Please report your PDB/PSF files to " + "https://github.com/GOMC-WSU/GOMC/issues" + << std::endl; + exit(EXIT_FAILURE); + } - //Molecule instance arrays/data + // Whether we need to delete the restartOrderedStart array in the destructor + restartFromCheckpoint = setup.config.in.restart.restartFromCheckpoint; + // Molecule instance arrays/data count = setup.mol.molVars.startIdxMolecules.size(); + atomCount = atoms.beta.size(); if (count == 0) { - std::cerr << "Error: No Molecule was found in the PSF file(s)!" << std::endl; + std::cerr << "Error: No Molecule was found in the PSF file(s)!" + << std::endl; exit(EXIT_FAILURE); } - //chain = new char [atoms.x.size()]; - start = new uint [count + 1]; - originalStart = new uint [count + 1]; - /* If new run, originalStart & originalKIndex and start & kIndex are identical */ - if(!setup.config.in.restart.restartFromCheckpoint){ - originalStart = vect::TransferInto(originalStart, setup.mol.molVars.startIdxMolecules); - originalStart[count] = atoms.x.size(); - originalKIndex = vect::transfer(setup.mol.molVars.moleculeKinds); - /* since this is a new run, the original kind indices are the current kind indices */ - std::vector kindsIndicesVec(kindsCount); - std::iota(kindsIndicesVec.begin(), kindsIndicesVec.end(), 0); // kindsIndicesVec will become: [0..kindsCount-1] - originalKIndex2CurrentKIndex = vect::transfer(kindsIndicesVec); - } else { - originalKIndex = new uint [count]; - originalKIndex2CurrentKIndex = new uint [kindsCount]; - } + // chain = new char [atoms.x.size()]; + start = new uint[count + 1]; start = vect::TransferInto(start, setup.mol.molVars.startIdxMolecules); kIndex = vect::transfer(setup.mol.molVars.moleculeKinds); chain = vect::transfer(atoms.chainLetter); - beta = vect::transfer(atoms.beta); + beta = vect::transfer(atoms.beta); + occ = vect::transfer(atoms.occ); start[count] = atoms.x.size(); kIndexCount = setup.mol.molVars.moleculeKinds.size(); - for (uint mk = 0 ; mk < kindsCount; mk++) { - countByKind[mk] = - std::count(setup.mol.molVars.moleculeNames.begin(), setup.mol.molVars.moleculeNames.end(), - setup.mol.molVars.moleculeKindNames[mk]); - kinds[mk].Init(mk, setup.mol.molVars.moleculeKindNames[mk], setup, forcefield, sys); + for (uint mk = 0; mk < kindsCount; mk++) { + countByKind[mk] = std::count(setup.mol.molVars.moleculeNames.begin(), + setup.mol.molVars.moleculeNames.end(), + setup.mol.molVars.moleculeKindNames[mk]); + kinds[mk].Init(mk, setup.mol.molVars.uniqueMapKeys[mk], setup, forcefield, + sys); } #if ENSEMBLE == GCMC - //check to have all the molecules in psf file that defined in config file - std::map::const_iterator kindCPIt = - setup.config.sys.chemPot.cp.begin(), - lastOne = setup.config.sys.chemPot.cp.end(); + // check to have all the molecules in psf file that defined in config file + std::map::const_iterator + kindCPIt = setup.config.sys.chemPot.cp.begin(), + lastOne = setup.config.sys.chemPot.cp.end(); - while(kindCPIt != lastOne) { + while (kindCPIt != lastOne) { std::string molName = kindCPIt->first; - mol_setup::MolMap::const_iterator dataIterator = - setup.mol.kindMap.find(molName); - if(dataIterator == setup.mol.kindMap.end()) { + mol_setup::MolMap::const_iterator dataIterator = setup.mol.kindMap.begin(); + for (; dataIterator->second.moleculeName != molName && + dataIterator != setup.mol.kindMap.end(); + ++dataIterator) { + } + if (dataIterator == setup.mol.kindMap.end()) { std::cerr << "================================================" - << std::endl << "Error: Molecule " << molName + << std::endl + << "Error: Molecule " << molName << " was not defined in the PDB file." << std::endl << "================================================" << std::endl; @@ -105,40 +109,41 @@ void Molecules::Init(Setup & setup, Forcefield & forcefield, } #endif - if(printFlag) { - //calculating netcharge of all molecule kind + if (printFlag) { + // calculating netcharge of all molecule kind double netCharge = 0.0; - for (uint mk = 0 ; mk < kindsCount; mk++) { + for (uint mk = 0; mk < kindsCount; mk++) { netCharge += (countByKind[mk] * kinds[mk].GetMoleculeCharge()); - if(kinds[mk].MoleculeHasCharge()) { - if(!forcefield.ewald && !forcefield.isMartini) { + if (kinds[mk].MoleculeHasCharge()) { + if (!forcefield.ewald && !forcefield.isMartini) { std::cout << "Warning: Charge detected in " << kinds[mk].name << " but Ewald Summation method is disabled!\n\n"; - } else if(!forcefield.electrostatic && forcefield.isMartini) { + } else if (!forcefield.electrostatic && forcefield.isMartini) { std::cout << "Warning: Charge detected in " << kinds[mk].name << " but Electrostatic energy calculation is disabled!\n\n"; } } } - if(std::abs(netCharge) > 10E-7) { + if (std::abs(netCharge) > 10E-7) { std::cout << "================================================" - << std::endl << std::endl - << "Warning: Sum of the charge in the system is: " - << netCharge << std::endl << std::endl - << "================================================" + << std::endl + << std::endl + << "Warning: Sum of the charge in the system is: " << netCharge + << std::endl + << std::endl + << "================================================" << std::endl; - } } - //Print LJ nonbonded info + // Print LJ nonbonded info std::vector totAtomKind; std::vector atomNames; - for(uint i = 0; i < kindsCount; ++i) { - for(uint j = 0; j < kinds[i].NumAtoms(); j++) { - if(std::find(totAtomKind.begin(), totAtomKind.end(), kinds[i].AtomKind(j)) - == totAtomKind.end()) { + for (uint i = 0; i < kindsCount; ++i) { + for (uint j = 0; j < kinds[i].NumAtoms(); j++) { + if (std::find(totAtomKind.begin(), totAtomKind.end(), + kinds[i].AtomKind(j)) == totAtomKind.end()) { totAtomKind.push_back(kinds[i].AtomKind(j)); atomNames.push_back(kinds[i].atomTypeNames[j]); } @@ -148,108 +153,149 @@ void Molecules::Init(Setup & setup, Forcefield & forcefield, PrintLJInfo(totAtomKind, atomNames, forcefield); printFlag = false; - //Pair Correction matrices + // Pair Correction matrices pairEnCorrections = new double[kindsCount * kindsCount]; pairVirCorrections = new double[kindsCount * kindsCount]; - for(uint i = 0; i < kindsCount; ++i) { - for(uint j = i; j < kindsCount; ++j) { - pairEnCorrections[i * kindsCount + j] = 0.0; - pairVirCorrections[i * kindsCount + j] = 0.0; - for(uint pI = 0; pI < kinds[i].NumAtoms(); ++pI) { - for(uint pJ = 0; pJ < kinds[j].NumAtoms(); ++pJ) { - pairEnCorrections[i * kindsCount + j] += - forcefield.particles->EnergyLRC(kinds[i].AtomKind(pI), - kinds[j].AtomKind(pJ)); - pairVirCorrections[i * kindsCount + j] += - forcefield.particles->VirialLRC(kinds[i].AtomKind(pI), - kinds[j].AtomKind(pJ)); + // Initial with zero + std::fill_n(pairEnCorrections, kindsCount * kindsCount, 0.0); + std::fill_n(pairVirCorrections, kindsCount * kindsCount, 0.0); + + if (forcefield.useLRC) { + for (uint i = 0; i < kindsCount; ++i) { + for (uint j = i; j < kindsCount; ++j) { + for (uint pI = 0; pI < kinds[i].NumAtoms(); ++pI) { + for (uint pJ = 0; pJ < kinds[j].NumAtoms(); ++pJ) { + pairEnCorrections[i * kindsCount + j] += + forcefield.particles->EnergyLRC(kinds[i].AtomKind(pI), + kinds[j].AtomKind(pJ)); + pairVirCorrections[i * kindsCount + j] += + forcefield.particles->VirialLRC(kinds[i].AtomKind(pI), + kinds[j].AtomKind(pJ)); + } } + // set other side of the diagonal + pairEnCorrections[j * kindsCount + i] = + pairEnCorrections[i * kindsCount + j]; + pairVirCorrections[j * kindsCount + i] = + pairVirCorrections[i * kindsCount + j]; } - //set other side of the diagonal - pairEnCorrections[j * kindsCount + i] = - pairEnCorrections[i * kindsCount + j]; - pairVirCorrections[j * kindsCount + i] = - pairVirCorrections[i * kindsCount + j]; } + } else if (forcefield.useIPC) { + for (uint i = 0; i < kindsCount; ++i) { + for (uint j = i; j < kindsCount; ++j) { + for (uint pI = 0; pI < kinds[i].NumAtoms(); ++pI) { + for (uint pJ = 0; pJ < kinds[j].NumAtoms(); ++pJ) { + // There is no Impulse energy term. Just Pressure + pairVirCorrections[i * kindsCount + j] += + forcefield.particles->ImpulsePressureCorrection( + kinds[i].AtomKind(pI), kinds[j].AtomKind(pJ)); + } + } + // set other side of the diagonal + pairVirCorrections[j * kindsCount + i] = + pairVirCorrections[i * kindsCount + j]; + } + } + } +} + +bool Molecules::operator==(const Molecules &other) { + bool result = true; + result &= (count == other.count); + result &= (atomCount == other.atomCount); + result &= (kindsCount == other.kindsCount); + + for (int m = 0; m < count + 1; ++m) { + result &= (start[m] == other.start[m]); + } + for (int m = 0; m < count; ++m) { + result &= (kIndex[m] == other.kIndex[m]); } + for (int a = 0; a < atomCount; ++a) { + result &= (chain[a] == other.chain[a]); + result &= (beta[a] == other.beta[a]); + result &= (occ[a] == other.occ[a]); + } + for (int k = 0; k < kindsCount; ++k) { + result &= (countByKind[k] == other.countByKind[k]); + result &= (kinds[k] == other.kinds[k]); + } + for (int k = 0; k < kindsCount * kindsCount; ++k) { + result &= (pairEnCorrections[k] == other.pairEnCorrections[k]); + result &= (pairVirCorrections[k] == other.pairVirCorrections[k]); + } + return result; } void Molecules::PrintLJInfo(std::vector &totAtomKind, std::vector &names, - Forcefield & forcefield) -{ - if(printFlag) { - uint size = totAtomKind.size(); + Forcefield &forcefield) { + if (printFlag) { + uint size = totAtomKind.size(); printf("NonBonded 1-4 parameters:\n"); - if(forcefield.exp6) { + if (forcefield.exp6) { printf("%-6s %-10s %17s %11s %11s %11s %7s \n", "Type1", "Type2", "Epsilon(K)", "Sigma(A)", "Rmax(A)", "Rmin(A)", "alpha"); } else { printf("%-6s %-10s %17s %11s %7s \n", "Type1", "Type2", "Epsilon(K)", "Sigma(A)", "N"); } - for(uint i = 0; i < size; i++) { - for(uint j = i; j < size; j++) { - if(forcefield.exp6) { - printf("%-6s %-10s %17.4f %11.4f %11.4f %11.4f %7.2f \n", - names[i].c_str(), names[j].c_str(), - forcefield.particles->GetEpsilon_1_4(totAtomKind[i], - totAtomKind[j]), - forcefield.particles->GetSigma_1_4(totAtomKind[i], - totAtomKind[j]), - forcefield.particles->GetRmax_1_4(totAtomKind[i], - totAtomKind[j]), - forcefield.particles->GetRmin_1_4(totAtomKind[i], - totAtomKind[j]), - forcefield.particles->GetN_1_4(totAtomKind[i], - totAtomKind[j])); + for (uint i = 0; i < size; i++) { + for (uint j = i; j < size; j++) { + if (forcefield.exp6) { + printf( + "%-6s %-10s %17.4f %11.4f %11.4f %11.4f %7.2f \n", + names[i].c_str(), names[j].c_str(), + forcefield.particles->GetEpsilon_1_4(totAtomKind[i], + totAtomKind[j]), + forcefield.particles->GetSigma_1_4(totAtomKind[i], + totAtomKind[j]), + forcefield.particles->GetRmax_1_4(totAtomKind[i], totAtomKind[j]), + forcefield.particles->GetRmin_1_4(totAtomKind[i], totAtomKind[j]), + forcefield.particles->GetN_1_4(totAtomKind[i], totAtomKind[j])); } else { - printf("%-6s %-10s %17.4f %11.4f %7.2f \n", names[i].c_str(), - names[j].c_str(), - forcefield.particles->GetEpsilon_1_4(totAtomKind[i], - totAtomKind[j]), - forcefield.particles->GetSigma_1_4(totAtomKind[i], - totAtomKind[j]), - forcefield.particles->GetN_1_4(totAtomKind[i], - totAtomKind[j])); + printf( + "%-6s %-10s %17.4f %11.4f %7.2f \n", names[i].c_str(), + names[j].c_str(), + forcefield.particles->GetEpsilon_1_4(totAtomKind[i], + totAtomKind[j]), + forcefield.particles->GetSigma_1_4(totAtomKind[i], + totAtomKind[j]), + forcefield.particles->GetN_1_4(totAtomKind[i], totAtomKind[j])); } } } std::cout << std::endl; printf("NonBonded parameters:\n"); - if(forcefield.exp6) { + if (forcefield.exp6) { printf("%-6s %-10s %17s %11s %11s %11s %7s \n", "Type1", "Type2", "Epsilon(K)", "Sigma(A)", "Rmax(A)", "Rmin(A)", "alpha"); } else { printf("%-6s %-10s %17s %11s %7s \n", "Type1", "Type2", "Epsilon(K)", "Sigma(A)", "N"); } - for(uint i = 0; i < size; i++) { - for(uint j = i; j < size; j++) { - if(forcefield.exp6) { - printf("%-6s %-10s %17.4f %11.4f %11.4f %11.4f %7.2f \n", - names[i].c_str(), names[j].c_str(), - forcefield.particles->GetEpsilon(totAtomKind[i], - totAtomKind[j]), - forcefield.particles->GetSigma(totAtomKind[i], - totAtomKind[j]), - forcefield.particles->GetRmax(totAtomKind[i], - totAtomKind[j]), - forcefield.particles->GetRmin(totAtomKind[i], - totAtomKind[j]), - forcefield.particles->GetN(totAtomKind[i], - totAtomKind[j])); + for (uint i = 0; i < size; i++) { + for (uint j = i; j < size; j++) { + if (forcefield.exp6) { + printf( + "%-6s %-10s %17.4f %11.4f %11.4f %11.4f %7.2f \n", + names[i].c_str(), names[j].c_str(), + forcefield.particles->GetEpsilon(totAtomKind[i], totAtomKind[j]), + forcefield.particles->GetSigma(totAtomKind[i], totAtomKind[j]), + forcefield.particles->GetRmax(totAtomKind[i], totAtomKind[j]), + forcefield.particles->GetRmin(totAtomKind[i], totAtomKind[j]), + forcefield.particles->GetN(totAtomKind[i], totAtomKind[j])); } else { - printf("%-6s %-10s %17.4f %11.4f %7.2f \n", names[i].c_str(), - names[j].c_str(), - forcefield.particles->GetEpsilon(totAtomKind[i], totAtomKind[j]), - forcefield.particles->GetSigma(totAtomKind[i], totAtomKind[j]), - forcefield.particles->GetN(totAtomKind[i], totAtomKind[j])); + printf( + "%-6s %-10s %17.4f %11.4f %7.2f \n", names[i].c_str(), + names[j].c_str(), + forcefield.particles->GetEpsilon(totAtomKind[i], totAtomKind[j]), + forcefield.particles->GetSigma(totAtomKind[i], totAtomKind[j]), + forcefield.particles->GetN(totAtomKind[i], totAtomKind[j])); } } } std::cout << std::endl; } } - diff --git a/src/Molecules.h b/src/Molecules.h index e103ba8e2..c6b7d3c90 100644 --- a/src/Molecules.h +++ b/src/Molecules.h @@ -1,24 +1,22 @@ -/******************************************************************************* -GPU OPTIMIZED MONTE CARLO (GOMC) 2.70 -Copyright (C) 2018 GOMC Group -A copy of the GNU General Public License can be found in the COPYRIGHT.txt -along with this program, also can be found at . -********************************************************************************/ +/****************************************************************************** +GPU OPTIMIZED MONTE CARLO (GOMC) Copyright (C) GOMC Group +A copy of the MIT License can be found in License.txt with this program or at +. +******************************************************************************/ #ifndef MOLECULES_H #define MOLECULES_H -#include "BasicTypes.h" //For uint -#include "MolSetup.h" #include #include + +#include "BasicTypes.h" //For uint +#include "MolSetup.h" // For iota #include -// For custom sort +// For custom sort #include "AlphaNum.h" - -namespace pdb_setup -{ +namespace pdb_setup { class Atoms; } class FFSetup; @@ -27,121 +25,86 @@ class System; #include "MoleculeKind.h" //For member var. -//Note: This info is static and will never change in current ensembles -class Molecules -{ +// Note: This info is static and will never change in current ensembles +class Molecules { public: Molecules(); ~Molecules(); + bool operator==(const Molecules &other); - const MoleculeKind& GetKind(const uint molIndex) const - { + const MoleculeKind &GetKind(const uint molIndex) const { return kinds[kIndex[molIndex]]; } - uint GetMolKind(const uint molIndex) const - { - return kIndex[molIndex]; - } + uint GetMolKind(const uint molIndex) const { return kIndex[molIndex]; } - void Init(Setup& setup, Forcefield& forcefield, - System& sys); + void Init(Setup &setup, Forcefield &forcefield, System &sys); - uint NumAtomsByMol(const uint m) const - { - return start[m + 1] - start[m]; - } - uint NumAtoms(const uint mk) const - { - return kinds[mk].NumAtoms(); - } + uint NumAtomsByMol(const uint m) const { return start[m + 1] - start[m]; } + uint NumAtoms(const uint mk) const { return kinds[mk].NumAtoms(); } - int MolStart(const uint molIndex) const - { - return start[molIndex]; - } + int MolStart(const uint molIndex) const { return start[molIndex]; } - int MolEnd(const uint molIndex) const - { - return start[molIndex + 1]; - } + int MolEnd(const uint molIndex) const { return start[molIndex + 1]; } - int MolLength(const uint molIndex) const - { + int MolLength(const uint molIndex) const { return MolEnd(molIndex) - MolStart(molIndex); } - void GetRange(uint & _start, uint & stop, uint & len, const uint m) const - { + void GetRange(uint &_start, uint &stop, uint &len, const uint m) const { _start = start[m]; stop = start[m + 1]; len = stop - _start; } - void GetRangeStartStop(uint & _start, uint & stop, const uint m) const - { + void GetRangeStartStop(uint &_start, uint &stop, const uint m) const { _start = start[m]; stop = start[m + 1]; } - void GetOriginalRangeStartStop(uint & _start, uint & stop, const uint m) const - { - _start = originalStart[m]; - stop = originalStart[m + 1]; + void GetRestartOrderedRangeStartStop(uint &_start, uint &stop, + const uint m) const { + _start = restartOrderedStart[m]; + stop = restartOrderedStart[m + 1]; } - void GetRangeStartLength(uint & _start, uint & len, const uint m) const - { + void GetRangeStartLength(uint &_start, uint &len, const uint m) const { _start = start[m]; len = start[m + 1] - _start; } - uint GetKindsCount() const - { - return kindsCount; - } + uint GetKindsCount() const { return kindsCount; } void PrintLJInfo(std::vector &totAtomKind, - std::vector &names, - Forcefield & forcefield); - - - uint GetOriginalKindIndexInCurrentKindArray(uint molIndex) const - { - return originalKIndex2CurrentKIndex[originalKIndex[molIndex]]; - } - - //private: - //Kind index of each molecule and start in master particle array - //Plus counts - uint32_t* start; - /* From checkpoint for consistent trajectories */ - uint32_t* originalStart; - uint32_t* originalKIndex; - /* Kind index is dependent on order a kind is encountered when parsing a psf. - In open ensembles this can change, so we use the below array to make sure we - print the correct accessory molecule data in PDB Output */ - uint32_t* originalKIndex2CurrentKIndex; - + std::vector &names, Forcefield &forcefield); + // private: + // Kind index of each molecule and start in master particle array + // Plus counts + uint32_t *start; + /* From checkpoint for loading binary coord/vel into the original PDBAtoms + * object */ + uint32_t *restartOrderedStart; /* only used for output */ uint32_t count; - uint32_t* kIndex; + uint32_t atomCount; + uint32_t *kIndex; uint32_t kIndexCount; - uint* countByKind; - char* chain; - double* beta; + uint *countByKind; + char *chain; + double *beta; + double *occ; - - MoleculeKind * kinds; + MoleculeKind *kinds; uint kindsCount; - uint fractionKind, lambdaSize; - double* pairEnCorrections; - double* pairVirCorrections; + // These are never initialized or used + // uint fractionKind; + // uint lambdaSize; + double *pairEnCorrections; + double *pairVirCorrections; - bool printFlag; + bool printFlag, restartFromCheckpoint; }; - #endif /*MOLECULES_H*/ diff --git a/src/MoveConst.h b/src/MoveConst.h index 1e3d33e85..d1dfc5e14 100644 --- a/src/MoveConst.h +++ b/src/MoveConst.h @@ -1,21 +1,18 @@ -/******************************************************************************* -GPU OPTIMIZED MONTE CARLO (GOMC) 2.70 -Copyright (C) 2018 GOMC Group -A copy of the GNU General Public License can be found in the COPYRIGHT.txt -along with this program, also can be found at . -********************************************************************************/ +/****************************************************************************** +GPU OPTIMIZED MONTE CARLO (GOMC) Copyright (C) GOMC Group +A copy of the MIT License can be found in License.txt with this program or at +. +******************************************************************************/ #ifndef MOVES_CONST_H #define MOVES_CONST_H -#include "EnsemblePreprocessor.h" -#include "BasicTypes.h" - -#include #include +#include +#include "BasicTypes.h" +#include "EnsemblePreprocessor.h" -namespace mv -{ +namespace mv { #if ENSEMBLE == GEMC || ENSEMBLE == NPT ////////////////////////////////////////////////////////// // ENSEMBLE KINDS @@ -23,50 +20,35 @@ const uint GEMC_NVT = 0; const uint GEMC_NPT = 1; #endif -//GENERAL MOVE CONSTANTS +// GENERAL MOVE CONSTANTS ////////////////////////////////////////////////////////// const uint DISPLACE = 0; const uint ROTATE = 1; const uint MULTIPARTICLE = 2; const uint MULTIPARTICLE_BM = 3; -#if ENSEMBLE == NVT const uint INTRA_SWAP = 4; const uint REGROWTH = 5; const uint INTRA_MEMC = 6; const uint CRANKSHAFT = 7; const uint INTRA_TARGETED_SWAP = 8; +#if ENSEMBLE == NVT const uint MOVE_KINDS_TOTAL = 9; #elif ENSEMBLE == GCMC -const uint INTRA_SWAP = 4; -const uint REGROWTH = 5; -const uint INTRA_MEMC = 6; -const uint CRANKSHAFT = 7; -const uint INTRA_TARGETED_SWAP = 8; const uint MEMC = 9; const uint MOL_TRANSFER = 10; const uint NE_MTMC = 11; const uint TARGETED_SWAP = 12; const uint MOVE_KINDS_TOTAL = 13; #elif ENSEMBLE == GEMC -const uint VOL_TRANSFER = 4; -const uint INTRA_SWAP = 5; -const uint REGROWTH = 6; -const uint INTRA_MEMC = 7; -const uint CRANKSHAFT = 8; -const uint INTRA_TARGETED_SWAP = 9; -const uint MEMC = 10; -const uint MOL_TRANSFER = 11; -const uint NE_MTMC = 12; -const uint TARGETED_SWAP = 13; +const uint MEMC = 9; +const uint MOL_TRANSFER = 10; +const uint NE_MTMC = 11; +const uint TARGETED_SWAP = 12; +const uint VOL_TRANSFER = 13; const uint MOVE_KINDS_TOTAL = 14; #elif ENSEMBLE == NPT -const uint VOL_TRANSFER = 4; -const uint INTRA_SWAP = 5; -const uint REGROWTH = 6; -const uint INTRA_MEMC = 7; -const uint CRANKSHAFT = 8; -const uint INTRA_TARGETED_SWAP = 9; +const uint VOL_TRANSFER = 9; const uint MOVE_KINDS_TOTAL = 10; #endif @@ -75,47 +57,51 @@ const uint BOX1 = 1; ////////////////////////////////////////////////////////// -//NVT : 1. Disp (box 0) 2. Rotate (box 0) 3. MultiParticle (box 0) -// 4. MultiParticle_BM(box0) 5. IntraSwap (box 0) 6. Regrowth (box 0) -// 7. IntraMEMC (box 0) 8. CrankShaft (box 0) 9. IntraTargetedSwap (box 0) +// NVT : 1. Disp (box 0) 2. Rotate (box 0) 3. MultiParticle (box +// 0) +// 4. MultiParticle_BM (box 0) 5. IntraSwap (box 0) 6. Regrowth (box 0) +// 7. IntraMEMC (box 0) 8. CrankShaft (box 0) 9. IntraTargetedSwap +// (box 0) // -//GCMC: 1. Disp (box 0) 2. Rotate (box 0) 3. MultiParticle (box 0) -// 4. MultiParticle_BM(box0) -// 5. IntraSwap (box 0) 6. Regrowth (box 0) 7. IntraMEMC (box 0) -// 8. CrankShaft (box 0) 9. IntraTargetedSwap (box 0) -// 10. MEMC (box 0) 11. Deletion (box 0) -// 12. Insertion (box 0) 13. NE_MTMC (box 0) 14. NE_MTMC (box 1) -// 15. TargetedSwap (box 0) 16. TargetedSwap (box 1) +// GCMC: 1. Disp (box 0) 2. Rotate (box 0) 3. MultiParticle (box +// 0) +// 4. MultiParticle_BM (box 0) 5. IntraSwap (box 0) 6. Regrowth (box 0) +// 7. IntraMEMC (box 0) 8. CrankShaft (box 0) 9. IntraTargetedSwap +// (box 0) +// 10. MEMC (box 0) 11. Deletion (box 0) 12. Insertion (box 0) +// 13. NE_MTMC (box 0) 14. NE_MTMC (box 1) 15. TargetedSwap (box +// 0) +// 16. TargetedSwap (box 1) // -//GEMC: 1. Disp (box 0) 2. Disp (box 1) -// 3. MultiParticle (box 0) 4. MultiParticle (box 1) -// 5. MultiParticle_BM(box0) 6. MultiParticle_BM(box1) -// 7. Rotate (box 0) 8. Rotate (box 1) -// 9. Vol. (b0->b1) 10. Vol. (b1->b0) -// 11. IntraSwap (box 0) 12. IntraSwap (box 1) -// 13. Regrowth (box 0) 14. Regrowth (box 1) -// 15. IntraMEMC (box 0) 16. IntraMEMC (box 1) -// 17. CrankShaft (box 0) 18. CrankShaft (box 1) -// 19. IntraTargetedSwap (box 0) 20. IntraTargetedSwap (box 1) -// 21. MEMC (b0->b1) 22. MEMC (b1->b0) -// 23. Mol Trans (b0->b1) 24. Mol Trans (b1->b0) -// 25. NE_MTMC (b0->b1) 26. NE_MTMC (b1->b0) -// 27. TargetedSwap (b0->b1) 28. TargetedSwap (b1->b0) +// GEMC: 1. Disp (box 0) 2. Disp (box 1) +// 3. MultiParticle (box 0) 4. MultiParticle (box 1) +// 5. MultiParticle_BM(box 0) 6. MultiParticle_BM(box 1) +// 7. Rotate (box 0) 8. Rotate (box 1) +// 9. IntraSwap (box 0) 10. IntraSwap (box 1) +// 11. Regrowth (box 0) 12. Regrowth (box 1) +// 13. IntraMEMC (box 0) 14. IntraMEMC (box 1) +// 15. CrankShaft (box 0) 16. CrankShaft (box 1) +// 17. IntraTargetedSwap (box 0) 18. IntraTargetedSwap (box 1) +// 19. MEMC (b0->b1) 20. MEMC (b1->b0) +// 21. Mol Trans (b0->b1) 22. Mol Trans (b1->b0) +// 23. NE_MTMC (b0->b1) 24. NE_MTMC (b1->b0) +// 25. TargetedSwap (b0->b1) 26. TargetedSwap (b1->b0) +// 27. Vol. (b0->b1) 28. Vol. (b1->b0) // -//NPT : 1. Disp (box 0) 2. Rotate (box 0) 3. MultiParticle (box 0) -// 4. MultiParticle_BM (box0) -// 5. Vol. (box 0) 6. IntraSwap (box 0) 7. Regrowth (box 0) -// 8. IntraMEMC (box 0) 9. CrankShaft (box 0) 10. IntraTargetedSwap (box 0) -//AUTO REJECTION OR ACCEPTANCE FLAGS - - -namespace fail_state -{ -const uint NO_FAIL = 1; -const uint ROTATE_ON_SINGLE_ATOM = 2; -const uint NO_MOL_OF_KIND_IN_BOX = 3; -} +// NPT : 1. Disp (box 0) 2. Rotate (box 0) 3. MultiParticle (box +// 0) +// 4. MultiParticle_BM (box 0) 5. IntraSwap (box 0) 6. Regrowth (box 0) +// 7. IntraMEMC (box 0) 8. CrankShaft (box 0) 9. IntraTargetedSwap +// (box 0) +// 10. Vol. (box 0) +// AUTO REJECTION OR ACCEPTANCE FLAGS -} +namespace fail_state { +const uint NO_FAIL = 0; +const uint ROTATE_ON_SINGLE_ATOM = 1; +const uint NO_MOL_OF_KIND_IN_BOX = 2; +const uint INVALID_MP_MOVE_DIST = 3; +} // namespace fail_state +} // end namespace mv #endif /*MOVES_CONST_H*/ diff --git a/src/MoveSettings.cpp b/src/MoveSettings.cpp index aa33ddadc..91be31f39 100644 --- a/src/MoveSettings.cpp +++ b/src/MoveSettings.cpp @@ -1,16 +1,14 @@ -/******************************************************************************* -GPU OPTIMIZED MONTE CARLO (GOMC) 2.70 -Copyright (C) 2018 GOMC Group -A copy of the GNU General Public License can be found in the COPYRIGHT.txt -along with this program, also can be found at . -********************************************************************************/ -#include "MoveSettings.h" //header spec -#include "BoxDimensions.h" //For axis sizes +/****************************************************************************** +GPU OPTIMIZED MONTE CARLO (GOMC) Copyright (C) GOMC Group +A copy of the MIT License can be found in License.txt with this program or at +. +******************************************************************************/ +#include "MoveSettings.h" //header spec +#include "BoxDimensions.h" //For axis sizes #include "BoxDimensionsNonOrth.h" -#include "StaticVals.h" //For init info -#include -#include "NumLib.h" //For bounding functions -#include "GeomLib.h" //For M_PI +#include "GeomLib.h" //For M_PI +#include "NumLib.h" //For bounding functions +#include "StaticVals.h" //For init info const double MoveSettings::TARGET_ACCEPT_FRACT = 0.5; const double MoveSettings::TINY_AMOUNT = 1.0e-7; @@ -18,90 +16,98 @@ const double MoveSettings::r_alpha = 0.2; const double MoveSettings::t_alpha = 0.2; const double MoveSettings::mp_accept_tol = 0.1; -void MoveSettings::Init(StaticVals const& statV, - pdb_setup::Remarks const& remarks, - const uint tkind) -{ - //Set to true so that we calculate the forces for the current system, even if - //a MultiParticle move is called before any other moves are accepted. - for (uint b; b < BOXES_WITH_U_NB; b++) { - SetSingleMoveAccepted(b); - } +void MoveSettings::Init(StaticVals const &statV, + pdb_setup::Remarks const &remarks, const uint tkind, + bool restartFromCheckpoint) { + // Set to true so that we calculate the forces for the current system, even if + // a MultiParticle move is called before any other moves are accepted. + totKind = tkind; perAdjust = statV.simEventFreq.perAdjust; - for(uint b = 0; b < BOX_TOTAL; b++) { - for(uint m = 0; m < mv::MOVE_KINDS_TOTAL; m++) { - acceptPercent[b][m].resize(totKind, 0); - scale[b][m].resize(totKind, 0); - accepted[b][m].resize(totKind, 0); - tries[b][m].resize(totKind, 0); - tempAccepted[b][m].resize(totKind, 0); - tempTries[b][m].resize(totKind, 0); + if (!restartFromCheckpoint) { + for (uint b = 0; b < BOXES_WITH_U_NB; b++) { + SetSingleMoveAccepted(b); + } + for (uint b = 0; b < BOX_TOTAL; b++) { + for (uint m = 0; m < mv::MOVE_KINDS_TOTAL; m++) { + acceptPercent[b][m].resize(totKind, 0); + scale[b][m].resize(totKind, 0); + accepted[b][m].resize(totKind, 0); + tries[b][m].resize(totKind, 0); + tempAccepted[b][m].resize(totKind, 0); + tempTries[b][m].resize(totKind, 0); + } } - } - - for(uint b = 0; b < BOX_TOTAL; b++) { - for(uint m = 0; m < mv::MOVE_KINDS_TOTAL; m++) { - for(uint k = 0; k < totKind; k++) { - if(m == mv::DISPLACE) { - if(remarks.restart && remarks.disp[b] > 0.0) { - scale[b][m][k] = remarks.disp[b]; - } else { - scale[b][m][k] = boxDimRef.axis.Min(b) * 0.25; - } - } else if (m == mv::ROTATE) { - if(remarks.restart && remarks.rotate[b] > 0.0) { - scale[b][m][k] = remarks.rotate[b]; - } else { - scale[b][m][k] = M_PI_4; + for (uint b = 0; b < BOX_TOTAL; b++) { + for (uint m = 0; m < mv::MOVE_KINDS_TOTAL; m++) { + for (uint k = 0; k < totKind; k++) { + if (m == mv::DISPLACE) { + if (remarks.restart && remarks.disp[b] > 0.0) { + scale[b][m][k] = remarks.disp[b]; + } else { + scale[b][m][k] = boxDimRef.axis.Min(b) * 0.25; + } + } else if (m == mv::ROTATE) { + if (remarks.restart && remarks.rotate[b] > 0.0) { + scale[b][m][k] = remarks.rotate[b]; + } else { + scale[b][m][k] = M_PI_4; + } } - } #if ENSEMBLE == NPT || ENSEMBLE == GEMC - else if (m == mv::VOL_TRANSFER) { - if(remarks.restart && remarks.vol[b] > 0.0) { - scale[b][m][k] = remarks.vol[b]; - } else { - scale[b][m][k] = 500; + else if (m == mv::VOL_TRANSFER) { + if (remarks.restart && remarks.vol[b] > 0.0) { + scale[b][m][k] = remarks.vol[b]; + } else { + scale[b][m][k] = 500; + } } - } #endif + } } } - } - // Initialize MultiParticle settings - for(int b = 0; b < BOX_TOTAL; b++) { - mp_r_max[b] = 0.01 * M_PI; - mp_t_max[b] = 0.02; - for(int m = 0; m < mp::MPTOTALTYPES; m++) { - mp_tries[b][m] = 0; - mp_accepted[b][m] = 0; - mp_interval_tries[b][m] = 0; - mp_interval_accepted[b][m] = 0; + // Initialize MultiParticle settings + for (int b = 0; b < BOX_TOTAL; b++) { + // Start with smaller maximum adjustments for Brownian Motion MP + // Also need to check for NeMTMC move using Brownian Motion Multiparticle. + if (statV.movePerc[mv::MULTIPARTICLE_BM] > TINY_AMOUNT || + (statV.neMTMCVal.enable && statV.neMTMCVal.MPBEnable)) { + mp_r_max[b] = 0.0005 * M_PI; + mp_t_max[b] = 0.002; + } else { + mp_r_max[b] = 0.01 * M_PI; + mp_t_max[b] = 0.02; + } + for (int m = 0; m < mp::MPTOTALTYPES; m++) { + mp_tries[b][m] = 0; + mp_accepted[b][m] = 0; + mp_interval_tries[b][m] = 0; + mp_interval_accepted[b][m] = 0; + } } } } -//Process results of move we just did in terms of acceptance counters +// Process results of move we just did in terms of acceptance counters void MoveSettings::Update(const uint move, const bool isAccepted, - const uint box, const uint kind) -{ + const uint box, const uint kind) { tries[box][move][kind]++; tempTries[box][move][kind]++; - if(isAccepted) { + if (isAccepted) { tempAccepted[box][move][kind]++; accepted[box][move][kind]++; - if(move != mv::MULTIPARTICLE || move != mv::MULTIPARTICLE_BM) { + if (move != mv::MULTIPARTICLE || move != mv::MULTIPARTICLE_BM) { SetSingleMoveAccepted(box); #if ENSEMBLE == GEMC - //GEMC has multiple boxes and this move changed both boxes, so we - //need to also mark the other box as having a move accepted. - if(move == mv::MEMC || move == mv::MOL_TRANSFER || move == mv::NE_MTMC || - move == mv::VOL_TRANSFER || move == mv::TARGETED_SWAP) { - //Simple way to figure out which box is the other one. 0 -->1 and 1-->0 - //Assumes just two boxes. + // GEMC has multiple boxes and this move changed both boxes, so we + // need to also mark the other box as having a move accepted. + if (move == mv::MEMC || move == mv::MOL_TRANSFER || move == mv::NE_MTMC || + move == mv::VOL_TRANSFER || move == mv::TARGETED_SWAP) { + // Simple way to figure out which box is the other one. 0 -->1 and 1-->0 + // Assumes just two boxes. uint otherBox = box == 0; SetSingleMoveAccepted(otherBox); } @@ -109,100 +115,104 @@ void MoveSettings::Update(const uint move, const bool isAccepted, } } - if(move == mv::MULTIPARTICLE || move == mv::MULTIPARTICLE_BM) + if (move == mv::MULTIPARTICLE || move == mv::MULTIPARTICLE_BM) UnsetSingleMoveAccepted(box); - acceptPercent[box][move][kind] = (double)(accepted[box][move][kind]) / - (double)(tries[box][move][kind]); + acceptPercent[box][move][kind] = + (double)(accepted[box][move][kind]) / (double)(tries[box][move][kind]); - //for any move that we don't care about kind of molecule, it should be included - //in the if condition - if (move == mv::INTRA_MEMC || move == mv::MULTIPARTICLE || move == mv::MULTIPARTICLE_BM + // for any move that we don't care about kind of molecule, it should be + // included in the if condition + if (move == mv::INTRA_MEMC || move == mv::MULTIPARTICLE || + move == mv::MULTIPARTICLE_BM #if ENSEMBLE == GEMC || ENSEMBLE == GCMC || move == mv::MEMC #endif #if ENSEMBLE == NPT || ENSEMBLE == GEMC || move == mv::VOL_TRANSFER #endif - ) { + ) { for (uint k = 1; k < totKind; k++) { tries[box][move][k]++; tempTries[box][move][k]++; - if(isAccepted) { + if (isAccepted) { tempAccepted[box][move][k]++; accepted[box][move][k]++; } - acceptPercent[box][move][k] = (double)(accepted[box][move][k]) / - (double)(tries[box][move][k]); + acceptPercent[box][move][k] = + (double)(accepted[box][move][k]) / (double)(tries[box][move][k]); } } } -void MoveSettings::AdjustMoves(const ulong step) -{ - //Check whether we need to adjust this move's scaling. +void MoveSettings::AdjustMoves(const ulong step) { + // Check whether we need to adjust this move's scaling. if ((step + 1) % perAdjust == 0) { - for(uint b = 0; b < BOX_TOTAL; b++) { - for(uint m = 0; m < mv::MOVE_KINDS_TOTAL; ++m) { - for(uint k = 0; k < totKind; k++) { + for (uint b = 0; b < BOX_TOTAL; b++) { + for (uint m = 0; m < mv::MOVE_KINDS_TOTAL; ++m) { + for (uint k = 0; k < totKind; k++) { Adjust(b, m, k); } } - for(int m = 0; m < mp::MPTOTALTYPES; m++) { + for (int m = 0; m < mp::MPTOTALTYPES; m++) { AdjustMultiParticle(b, m); } } } } -void MoveSettings::AdjustMultiParticle(const uint box, const uint typePick) -{ - //Make sure we tried some moves of this move type, otherwise move max will be NaN +void MoveSettings::AdjustMultiParticle(const uint box, const uint typePick) { + // Make sure we tried some moves of this move type, otherwise move max will be + // NaN if (mp_interval_tries[box][typePick] > 0) { - //Update totals for the entire simulation + // Update totals for the entire simulation mp_tries[box][typePick] += mp_interval_tries[box][typePick]; mp_accepted[box][typePick] += mp_interval_accepted[box][typePick]; - double fractOfTotalAccept = ((double)mp_accepted[box][typePick] / - (double)mp_tries[box][typePick]) / mp::TARGET_ACCEPT_FRACT; - double fractOfIntervalAccept = ((double)mp_interval_accepted[box][typePick] / - (double)mp_interval_tries[box][typePick]) / mp::TARGET_ACCEPT_FRACT; + double fractOfTotalAccept = + ((double)mp_accepted[box][typePick] / (double)mp_tries[box][typePick]) / + mp::TARGET_ACCEPT_FRACT; + double fractOfIntervalAccept = + ((double)mp_interval_accepted[box][typePick] / + (double)mp_interval_tries[box][typePick]) / + mp::TARGET_ACCEPT_FRACT; if (typePick == mp::MPDISPLACE) { if (fractOfIntervalAccept == 0.0) { mp_t_max[box] *= 0.5; - } else if (fabs(fractOfIntervalAccept - mp::TARGET_ACCEPT_FRACT) > mp_accept_tol) { - mp_t_max[box] *= ((1.0-t_alpha) * fractOfTotalAccept - + t_alpha * fractOfIntervalAccept); + } else if (std::fabs(fractOfIntervalAccept - mp::TARGET_ACCEPT_FRACT) > + mp_accept_tol) { + mp_t_max[box] *= ((1.0 - t_alpha) * fractOfTotalAccept + + t_alpha * fractOfIntervalAccept); } - num::Bound(mp_t_max[box], 0.001, (boxDimRef.axis.Min(box) * 0.5) - 0.001); + num::Bound(mp_t_max[box], 0.001, + (boxDimRef.axis.Min(box) * 0.5) - 0.001); } else { if (fractOfIntervalAccept == 0.0) { mp_r_max[box] *= 0.5; - } else if (fabs(fractOfIntervalAccept - mp::TARGET_ACCEPT_FRACT) > mp_accept_tol) { - mp_r_max[box] *= ((1.0-r_alpha) * fractOfTotalAccept - + r_alpha * fractOfIntervalAccept); + } else if (std::fabs(fractOfIntervalAccept - mp::TARGET_ACCEPT_FRACT) > + mp_accept_tol) { + mp_r_max[box] *= ((1.0 - r_alpha) * fractOfTotalAccept + + r_alpha * fractOfIntervalAccept); } num::Bound(mp_r_max[box], 0.001, M_PI - 0.001); } - //Reset totals for next adjustment period + // Reset totals for next adjustment period mp_interval_accepted[box][typePick] = 0; mp_interval_tries[box][typePick] = 0; } } void MoveSettings::UpdateMoveSettingMultiParticle(const uint box, bool isAccept, - const uint typePick) -{ + const uint typePick) { mp_interval_tries[box][typePick]++; - if(isAccept) { + if (isAccept) { mp_interval_accepted[box][typePick]++; } } -//Adjust responsibly -void MoveSettings::Adjust(const uint box, const uint move, const uint kind) -{ - if(move == mv::DISPLACE) { - if(tempTries[box][move][kind] > 0) { +// Adjust responsibly +void MoveSettings::Adjust(const uint box, const uint move, const uint kind) { + if (move == mv::DISPLACE) { + if (tempTries[box][move][kind] > 0) { double currentAccept = (double)(tempAccepted[box][move][kind]) / (double)(tempTries[box][move][kind]); double fractOfTargetAccept = currentAccept / TARGET_ACCEPT_FRACT; @@ -214,8 +224,8 @@ void MoveSettings::Adjust(const uint box, const uint move, const uint kind) } num::Bound(scale[box][move][kind], 1.0e-10, (boxDimRef.axis.Min(box) * 0.5) - TINY_AMOUNT); - } else if(move == mv::ROTATE) { - if(tempTries[box][move][kind] > 0) { + } else if (move == mv::ROTATE) { + if (tempTries[box][move][kind] > 0) { double currentAccept = (double)(tempAccepted[box][move][kind]) / (double)(tempTries[box][move][kind]); double fractOfTargetAccept = currentAccept / TARGET_ACCEPT_FRACT; @@ -228,8 +238,8 @@ void MoveSettings::Adjust(const uint box, const uint move, const uint kind) num::Bound(scale[box][move][kind], 1.0e-6, M_PI - TINY_AMOUNT); } #if ENSEMBLE == NPT || ENSEMBLE == GEMC - else if(move == mv::VOL_TRANSFER) { - if(tempTries[box][move][kind] > 0) { + else if (move == mv::VOL_TRANSFER) { + if (tempTries[box][move][kind] > 0) { double currentAccept = (double)(tempAccepted[box][move][kind]) / (double)(tempTries[box][move][kind]); double fractOfTargetAccept = currentAccept / TARGET_ACCEPT_FRACT; @@ -239,61 +249,97 @@ void MoveSettings::Adjust(const uint box, const uint move, const uint kind) scale[box][move][kind] *= 0.5; } } - //Warning: This will lead to have acceptance > 50% + // Warning: This could lead to an acceptance rate of > 50% double maxVolExchange = boxDimRef.volume[box] - boxDimRef.minVol[box]; - num::Bound(scale[box][move][kind], 0.001, maxVolExchange - 0.001); + // Cap maximum volume exchanged to 1/3rd of the maximum amount so we + // never try to exchange so much volume in one move that the box volume + // would drop below 2*Rcutoff. Without this patch, this could happen if + // we tried a large volume transfer after accepting some smaller ones. + num::Bound(scale[box][move][kind], 0.001, 0.34 * maxVolExchange); } #endif tempAccepted[box][move][kind] = 0; tempTries[box][move][kind] = 0; } -uint MoveSettings::GetAcceptTot(const uint box, const uint move) const -{ +uint MoveSettings::GetAcceptTot(const uint box, const uint move) const { uint sum = 0; - for(uint k = 0; k < totKind; k++) { + for (uint k = 0; k < totKind; k++) { sum += accepted[box][move][k]; } - if(move == mv::INTRA_MEMC || move == mv::MULTIPARTICLE || move == mv::MULTIPARTICLE_BM + if (move == mv::INTRA_MEMC || move == mv::MULTIPARTICLE || + move == mv::MULTIPARTICLE_BM #if ENSEMBLE == GEMC || ENSEMBLE == GCMC || move == mv::MEMC #endif #if ENSEMBLE == NPT || ENSEMBLE == GEMC || move == mv::VOL_TRANSFER #endif - ) { + ) { sum /= totKind; } return sum; } -double MoveSettings::GetScaleTot(const uint box, const uint move) const -{ +double MoveSettings::GetScaleTot(const uint box, const uint move) const { double sum = 0.0; - for(uint k = 0; k < totKind; k++) { + for (uint k = 0; k < totKind; k++) { sum += scale[box][move][k]; } return sum / (double)(totKind); } -uint MoveSettings::GetTrialTot(const uint box, const uint move) const -{ +uint MoveSettings::GetTrialTot(const uint box, const uint move) const { uint sum = 0; - for(uint k = 0; k < totKind; k++) { + for (uint k = 0; k < totKind; k++) { sum += tries[box][move][k]; } - if(move == mv::INTRA_MEMC || move == mv::MULTIPARTICLE || move == mv::MULTIPARTICLE_BM + if (move == mv::INTRA_MEMC || move == mv::MULTIPARTICLE || + move == mv::MULTIPARTICLE_BM #if ENSEMBLE == GEMC || ENSEMBLE == GCMC || move == mv::MEMC #endif #if ENSEMBLE == NPT || ENSEMBLE == GEMC || move == mv::VOL_TRANSFER #endif - ) { + ) { sum /= totKind; } return sum; } + +#if GOMC_GTEST || GOMC_GTEST_MPI + +bool MoveSettings::operator==(const MoveSettings &rhs) { + bool result = true; + + result &= (scale == rhs.scale); + result &= (acceptPercent == rhs.acceptPercent); + // index [BOX_TOTAL * kind + box] is the first element of that kind/box in + // molLookup + // index [BOX_TOTAL * kind + box + 1] is the element after the end + // of that kind/box + result &= (accepted == rhs.accepted); + result &= (tries == rhs.tries); + result &= (tempAccepted == rhs.tempAccepted); + result &= (tempTries == rhs.tempTries); + result &= (mp_accepted == rhs.mp_accepted); + result &= + (mp_tries == rhs.mp_tries); // Kinds that can move intra and inter box + result &= (mp_interval_accepted == + rhs.mp_interval_accepted); // Kinds that can move intra box only + result &= + (mp_interval_tries == rhs.mp_interval_tries); // stores the molecule index + // for global atom index + result &= (mp_r_max == + rhs.mp_r_max); // stores the local atom index for global atom index + result &= (mp_t_max == + rhs.mp_t_max); // stores the molecule kind for global atom index + result &= (isSingleMoveAccepted == rhs.isSingleMoveAccepted); + + return result; +} +#endif \ No newline at end of file diff --git a/src/MoveSettings.h b/src/MoveSettings.h index d98e6fd69..12c3f1a1c 100644 --- a/src/MoveSettings.h +++ b/src/MoveSettings.h @@ -1,36 +1,34 @@ -/******************************************************************************* -GPU OPTIMIZED MONTE CARLO (GOMC) 2.70 -Copyright (C) 2018 GOMC Group -A copy of the GNU General Public License can be found in the COPYRIGHT.txt -along with this program, also can be found at . -********************************************************************************/ +/****************************************************************************** +GPU OPTIMIZED MONTE CARLO (GOMC) Copyright (C) GOMC Group +A copy of the MIT License can be found in License.txt with this program or at +. +******************************************************************************/ #ifndef MOVE_SETTINGS_H #define MOVE_SETTINGS_H -#include "EnsemblePreprocessor.h" //For BOX_TOTAL +#include + #include "BasicTypes.h" //For uint -#include "OutputVars.h" -#include "PDBSetup.h" //Primary source of volume. +#include "EnsemblePreprocessor.h" //For BOX_TOTAL +#include "GOMC_Config.h" //For PT #include "MoveConst.h" //For array sizes -#include +#include "OutputVars.h" +#include "PDBSetup.h" //Primary source of volume. -namespace mp -{ +namespace mp { const int MPDISPLACE = 0; const int MPROTATE = 1; const int MPTOTALTYPES = 2; const double TARGET_ACCEPT_FRACT = 0.3; -} +} // namespace mp -class StaticVals; //For various initialization constants. -class BoxDimensions; //For axis sizes +class StaticVals; // For various initialization constants. +class BoxDimensions; // For axis sizes -class MoveSettings -{ +class MoveSettings { public: friend class OutputVars; - MoveSettings(BoxDimensions & dim) : boxDimRef(dim) - { + MoveSettings(BoxDimensions &dim) : boxDimRef(dim) { acceptPercent.resize(BOX_TOTAL); scale.resize(BOX_TOTAL); accepted.resize(BOX_TOTAL); @@ -43,7 +41,9 @@ class MoveSettings mp_tries.resize(BOX_TOTAL); mp_interval_accepted.resize(BOX_TOTAL); mp_interval_tries.resize(BOX_TOTAL); - for(uint b = 0; b < BOX_TOTAL; b++) { + // Different since we only sample 2 Boxes in GEMC + isSingleMoveAccepted.resize(BOXES_WITH_U_NB); + for (uint b = 0; b < BOX_TOTAL; b++) { acceptPercent[b].resize(mv::MOVE_KINDS_TOTAL); scale[b].resize(mv::MOVE_KINDS_TOTAL); accepted[b].resize(mv::MOVE_KINDS_TOTAL); @@ -57,11 +57,11 @@ class MoveSettings } } - void Init(StaticVals const& statV, pdb_setup::Remarks const& remarks, - const uint tkind); + void Init(StaticVals const &statV, pdb_setup::Remarks const &remarks, + const uint tkind, bool restartFromCheckpoint); - void Update(const uint move, const bool isAccepted, - const uint box, const uint kind = 0); + void Update(const uint move, const bool isAccepted, const uint box, + const uint kind = 0); void AdjustMoves(const ulong step); @@ -71,47 +71,38 @@ class MoveSettings void UpdateMoveSettingMultiParticle(uint box, bool isAccept, uint typePick); - inline double Scale(const uint box, const uint move, const uint kind = 0) const - { + inline double Scale(const uint box, const uint move, + const uint kind = 0) const { return scale[box][move][kind]; } - inline double GetAccept(const uint box, const uint move, const uint kind = 0) const - { + inline double GetAccept(const uint box, const uint move, + const uint kind = 0) const { return acceptPercent[box][move][kind]; } - inline double GetTrial(const uint box, const uint move, const uint kind = 0) const - { + inline double GetTrial(const uint box, const uint move, + const uint kind = 0) const { return tries[box][move][kind]; } - inline double GetRMAX(const uint box) const - { - return mp_r_max[box]; - } + inline double GetRMAX(const uint box) const { return mp_r_max[box]; } - inline double GetTMAX(const uint box) const - { - return mp_t_max[box]; - } + inline double GetTMAX(const uint box) const { return mp_t_max[box]; } uint GetAcceptTot(const uint box, const uint move) const; uint GetTrialTot(const uint box, const uint move) const; double GetScaleTot(const uint box, const uint move) const; - - inline bool GetSingleMoveAccepted(uint box) const - { + + inline bool GetSingleMoveAccepted(uint box) const { return isSingleMoveAccepted[box]; } - - inline void SetSingleMoveAccepted(uint box) - { + + inline void SetSingleMoveAccepted(uint box) { isSingleMoveAccepted[box] = true; } - inline void UnsetSingleMoveAccepted(uint box) - { + inline void UnsetSingleMoveAccepted(uint box) { isSingleMoveAccepted[box] = false; } @@ -119,7 +110,7 @@ class MoveSettings this->acceptPercent = rhs.acceptPercent; this->accepted = rhs.accepted; this->tries = rhs.tries; - this->tempAccepted = rhs.tempAccepted; + this->tempAccepted = rhs.tempAccepted; this->tempTries = rhs.tempTries; this->mp_accepted = rhs.mp_accepted; this->mp_tries = rhs.mp_tries; @@ -127,9 +118,7 @@ class MoveSettings this->mp_interval_tries = rhs.mp_interval_tries; this->perAdjust = rhs.perAdjust; this->totKind = rhs.totKind; - for(uint b = 0; b < BOXES_WITH_U_NB; b++) { - this->isSingleMoveAccepted[b] = rhs.isSingleMoveAccepted[b]; - } + this->isSingleMoveAccepted = rhs.isSingleMoveAccepted; } void SetScaleValues(const MoveSettings &rhs) { this->scale = rhs.scale; @@ -142,26 +131,38 @@ class MoveSettings this->SetScaleValues(rhs); } -private: +#if GOMC_GTEST || GOMC_GTEST_MPI + + bool operator==(const MoveSettings &rhs); +#endif - std::vector< std::vector< std::vector > > scale, acceptPercent; - std::vector< std::vector< std::vector > > accepted, tries, tempAccepted, tempTries; - std::vector< std::vector< uint32_t > > mp_accepted, mp_tries, mp_interval_accepted, mp_interval_tries; - std::vector< double > mp_r_max; - std::vector< double > mp_t_max; +#if GOMC_GTEST || GOMC_GTEST_MPI +#else +private: +#endif + + std::vector>> scale, acceptPercent; + std::vector>> accepted, tries, tempAccepted, + tempTries; + std::vector> mp_accepted, mp_tries, + mp_interval_accepted, mp_interval_tries; + std::vector mp_r_max; + std::vector mp_t_max; + std::vector isSingleMoveAccepted; uint perAdjust; uint totKind; - bool isSingleMoveAccepted[BOXES_WITH_U_NB]; - BoxDimensions & boxDimRef; + BoxDimensions &boxDimRef; static const double TARGET_ACCEPT_FRACT; static const double TINY_AMOUNT; - //The alpha values are used to control how much weight is placed on the number of accepted - //moves from the most recent adjustment period versus on the total number of accepted moves + // The alpha values are used to control how much weight is placed on the + // number of accepted moves from the most recent adjustment period versus on + // the total number of accepted moves static const double r_alpha, t_alpha; - //If the MultiParticle acceptance percentage is within mp_accept_tol, we don't adjust the max + // If the MultiParticle acceptance percentage is within mp_accept_tol, we + // don't adjust the max static const double mp_accept_tol; // make CheckpointOutput and CheckpointSetup friend classes to have access to diff --git a/src/NoEwald.cpp b/src/NoEwald.cpp index 34c62a703..908add32b 100644 --- a/src/NoEwald.cpp +++ b/src/NoEwald.cpp @@ -1,212 +1,142 @@ -/******************************************************************************* -GPU OPTIMIZED MONTE CARLO (GOMC) 2.70 -Copyright (C) 2018 GOMC Group -A copy of the GNU General Public License can be found in the COPYRIGHT.txt -along with this program, also can be found at . -********************************************************************************/ +/****************************************************************************** +GPU OPTIMIZED MONTE CARLO (GOMC) Copyright (C) GOMC Group +A copy of the MIT License can be found in License.txt with this program or at +. +******************************************************************************/ #include "NoEwald.h" - -NoEwald::NoEwald(StaticVals & stat, System & sys) : - Ewald(stat, sys) {} +NoEwald::NoEwald(StaticVals &stat, System &sys) : Ewald(stat, sys) {} void NoEwald::Init() {} -void NoEwald::AllocMem() -{ - return; -} +void NoEwald::AllocMem() { return; } -void NoEwald::RecipInit(uint box, BoxDimensions const& boxAxes) -{ - return; -} +void NoEwald::RecipInit(uint box, BoxDimensions const &boxAxes) { return; } -//compute reciprocal term for a box with a new volume -void NoEwald::BoxReciprocalSetup(uint box, XYZArray const& molCoords) -{ +// compute reciprocal term for a box with a new volume +void NoEwald::BoxReciprocalSetup(uint box, XYZArray const &molCoords) { return; } -//compute reciprocal term for a box when not testing a volume change -void NoEwald::BoxReciprocalSums(uint box, XYZArray const& molCoords) -{ - return; -} +// compute reciprocal term for a box when not testing a volume change +void NoEwald::BoxReciprocalSums(uint box, XYZArray const &molCoords) { return; } -//calculate reciprocal term for a box -double NoEwald::BoxReciprocal(uint box, bool isNewVolume) const -{ - return 0.0; -} +// calculate reciprocal term for a box +double NoEwald::BoxReciprocal(uint box, bool isNewVolume) const { return 0.0; } -//calculate reciprocal force term for a box with molCoords -void NoEwald::BoxForceReciprocal(XYZArray const& molCoords, - XYZArray& atomForceRec, XYZArray& molForceRec, - uint box) -{ +// calculate reciprocal force term for a box with molCoords +void NoEwald::BoxForceReciprocal(XYZArray const &molCoords, + XYZArray &atomForceRec, XYZArray &molForceRec, + uint box) { return; } -//calculate reciprocal force term for a box -Virial NoEwald::VirialReciprocal(Virial& virial, uint box) const -{ +// calculate reciprocal force term for a box +Virial NoEwald::VirialReciprocal(Virial &virial, uint box) const { return virial; } - -//calculate reciprocal term for displacement and rotation move -double NoEwald::MolReciprocal(XYZArray const& molCoords, - const uint molIndex, const uint box) -{ +// calculate reciprocal term for displacement and rotation move +double NoEwald::MolReciprocal(XYZArray const &molCoords, const uint molIndex, + const uint box) { return 0.0; } - -//calculate reciprocal term for lambdaNew and Old with same coordinates -double NoEwald::ChangeLambdaRecip(XYZArray const& molCoords, const double lambdaOld, +// calculate reciprocal term for lambdaNew and Old with same coordinates +double NoEwald::ChangeLambdaRecip(XYZArray const &molCoords, + const double lambdaOld, const double lambdaNew, const uint molIndex, - const uint box) -{ - return 0.0; -} - - -//calculate self term for a box -double NoEwald::BoxSelf(uint box) const -{ + const uint box) { return 0.0; } +// calculate self term for a box +double NoEwald::BoxSelf(uint box) const { return 0.0; } -//calculate correction term for a molecule -double NoEwald::MolCorrection(uint molIndex, uint box) const -{ - return 0.0; -} - +// calculate correction term for a molecule +double NoEwald::MolCorrection(uint molIndex, uint box) const { return 0.0; } -//calculate reciprocal term in destination box for swap move -double NoEwald::SwapDestRecip(const cbmc::TrialMol &newMol, - const uint box, - const int molIndex) -{ +// calculate reciprocal term in destination box for swap move +double NoEwald::SwapDestRecip(const cbmc::TrialMol &newMol, const uint box, + const int molIndex) { return 0.0; } - -//calculate reciprocal term in source box for swap move -double NoEwald::SwapSourceRecip(const cbmc::TrialMol &oldMol, - const uint box, const int molIndex) -{ +// calculate reciprocal term in source box for swap move +double NoEwald::SwapSourceRecip(const cbmc::TrialMol &oldMol, const uint box, + const int molIndex) { return 0.0; } - -//calculate reciprocal term for inserting some molecules (kindA) in destination +// calculate reciprocal term for inserting some molecules (kindA) in destination // box and removing a molecule (kindB) from destination box double NoEwald::MolExchangeReciprocal(const std::vector &newMol, const std::vector &oldMol, const std::vector &molIndexNew, const std::vector &molIndexold, - bool first_call) -{ + bool first_call) { return 0.0; } +// calculate self term after swap move +double NoEwald::SwapSelf(const cbmc::TrialMol &trialMol) const { return 0.0; } -//calculate self term after swap move -double NoEwald::SwapSelf(const cbmc::TrialMol& trialMol) const -{ +// calculate correction term after swap move +double NoEwald::SwapCorrection(const cbmc::TrialMol &trialMol) const { return 0.0; } - -//calculate correction term after swap move -double NoEwald::SwapCorrection(const cbmc::TrialMol& trialMol) const -{ - return 0.0; -} -//calculate correction term after swap move -double NoEwald::SwapCorrection(const cbmc::TrialMol& trialMol, - const uint molIndex) const -{ +// calculate correction term after swap move +double NoEwald::SwapCorrection(const cbmc::TrialMol &trialMol, + const uint molIndex) const { return 0.0; } -//It's called in free energy calculation to calculate the change in +// It's called in free energy calculation to calculate the change in // self energy in all lambda states void NoEwald::ChangeSelf(Energy *energyDiff, Energy &dUdL_Coul, const std::vector &lambda_Coul, const uint iState, const uint molIndex, - const uint box) const -{ + const uint box) const { return; } -//It's called in free energy calculation to calculate the change in +// It's called in free energy calculation to calculate the change in // correction energy in all lambda states void NoEwald::ChangeCorrection(Energy *energyDiff, Energy &dUdL_Coul, const std::vector &lambda_Coul, const uint iState, const uint molIndex, - const uint box) const -{ + const uint box) const { return; } -//It's called in free energy calculation to calculate the change in +// It's called in free energy calculation to calculate the change in // reciprocal energy in all lambda states void NoEwald::ChangeRecip(Energy *energyDiff, Energy &dUdL_Coul, const std::vector &lambda_Coul, const uint iState, const uint molIndex, - const uint box) const -{ + const uint box) const { return; } +// back up reciprocal value to Ref (will be called during initialization) +void NoEwald::SetRecipRef(uint box) { return; } -//back up reciprocal value to Ref (will be called during initialization) -void NoEwald::SetRecipRef(uint box) -{ - return; -} - -//update reciprocal values -void NoEwald::UpdateRecip(uint box) -{ - return; -} +// update reciprocal values +void NoEwald::UpdateRecip(uint box) { return; } -//copy reciprocal values from ref to new -void NoEwald::CopyRecip(uint box) -{ - return; -} +// copy reciprocal values from ref to new +void NoEwald::CopyRecip(uint box) { return; } -//update the kx, ky, kz, hsqr and prefact -void NoEwald::UpdateRecipVec(uint box) -{ - return; -} +// update the kx, ky, kz, hsqr and prefact +void NoEwald::UpdateRecipVec(uint box) { return; } -//restore cosMol and sinMol -void NoEwald::RestoreMol(int molIndex) -{ - return; -} +// restore cosMol and sinMol +void NoEwald::RestoreMol(int molIndex) { return; } -//restore the whole cosMolRef & sinMolRef into cosMolBoxRecip & sinMolBoxRecip -void NoEwald::exgMolCache() -{ - return; -} +// restore the whole cosMolRef & sinMolRef into cosMolBoxRecip & sinMolBoxRecip +void NoEwald::exgMolCache() { return; } -//backup the whole cosMolRef & sinMolRef into cosMolBoxRecip & sinMolBoxRecip -void NoEwald::backupMolCache() -{ - return; -} +// backup the whole cosMolRef & sinMolRef into cosMolBoxRecip & sinMolBoxRecip +void NoEwald::backupMolCache() { return; } -void NoEwald::UpdateVectorsAndRecipTerms(bool output) -{ - return; -} +void NoEwald::UpdateVectorsAndRecipTerms(bool output) { return; } diff --git a/src/NoEwald.h b/src/NoEwald.h index 7a6bfbd8a..4e6505352 100644 --- a/src/NoEwald.h +++ b/src/NoEwald.h @@ -1,132 +1,127 @@ -/******************************************************************************* -GPU OPTIMIZED MONTE CARLO (GOMC) 2.70 -Copyright (C) 2018 GOMC Group -A copy of the GNU General Public License can be found in the COPYRIGHT.txt -along with this program, also can be found at . -********************************************************************************/ +/****************************************************************************** +GPU OPTIMIZED MONTE CARLO (GOMC) Copyright (C) GOMC Group +A copy of the MIT License can be found in License.txt with this program or at +. +******************************************************************************/ #ifndef NOEWALD_H #define NOEWALD_H #include "Ewald.h" - -class NoEwald : public Ewald -{ - //friend class CalculateEnergy; +class NoEwald : public Ewald { + // friend class CalculateEnergy; public: - - NoEwald(StaticVals & stat, System & sys); + NoEwald(StaticVals &stat, System &sys); virtual void Init(); virtual void AllocMem(); - //initialize term used for ewald calculation - virtual void RecipInit(uint box, BoxDimensions const& boxAxes); + // initialize term used for ewald calculation + virtual void RecipInit(uint box, BoxDimensions const &boxAxes); - //calculate self term for a box + // calculate self term for a box virtual double BoxSelf(uint box) const; - //compute reciprocal term for a box with a new volume - virtual void BoxReciprocalSetup(uint box, XYZArray const& molCoords); + // compute reciprocal term for a box with a new volume + virtual void BoxReciprocalSetup(uint box, XYZArray const &molCoords); - //compute reciprocal term for a box when not testing a volume change - virtual void BoxReciprocalSums(uint box, XYZArray const& molCoords); + // compute reciprocal term for a box when not testing a volume change + virtual void BoxReciprocalSums(uint box, XYZArray const &molCoords); - //calculate reciprocal energy term for a box + // calculate reciprocal energy term for a box virtual double BoxReciprocal(uint box, bool isNewVolume) const; - //calculate reciprocal force term for a box with molCoords - virtual void BoxForceReciprocal(XYZArray const& molCoords, - XYZArray& atomForceRec, XYZArray& molForceRec, + // calculate reciprocal force term for a box with molCoords + virtual void BoxForceReciprocal(XYZArray const &molCoords, + XYZArray &atomForceRec, XYZArray &molForceRec, uint box); - //calculate reciprocal force term for a box - virtual Virial VirialReciprocal(Virial& virial, uint box) const; + // calculate reciprocal force term for a box + virtual Virial VirialReciprocal(Virial &virial, uint box) const; - //calculate correction term for a molecule - virtual double MolCorrection(uint molIndex, uint box)const; + // calculate correction term for a molecule + virtual double MolCorrection(uint molIndex, uint box) const; - //calculate reciprocal term for displacement and rotation move - virtual double MolReciprocal(XYZArray const& molCoords, const uint molIndex, + // calculate reciprocal term for displacement and rotation move + virtual double MolReciprocal(XYZArray const &molCoords, const uint molIndex, const uint box); - //calculate reciprocal term for lambdaNew and Old with same coordinates - virtual double ChangeLambdaRecip(XYZArray const& molCoords, const double lambdaOld, - const double lambdaNew, const uint molIndex, - const uint box); + // calculate reciprocal term for lambdaNew and Old with same coordinates + virtual double ChangeLambdaRecip(XYZArray const &molCoords, + const double lambdaOld, + const double lambdaNew, const uint molIndex, + const uint box); - //calculate self term after swap move - virtual double SwapSelf(const cbmc::TrialMol& trialMo) const; + // calculate self term after swap move + virtual double SwapSelf(const cbmc::TrialMol &trialMo) const; - //calculate correction term after swap move with lambda = 1 - virtual double SwapCorrection(const cbmc::TrialMol& trialMol) const; + // calculate correction term after swap move with lambda = 1 + virtual double SwapCorrection(const cbmc::TrialMol &trialMol) const; - //calculate correction term after swap move, with system lambda - virtual double SwapCorrection(const cbmc::TrialMol& trialMol, + // calculate correction term after swap move, with system lambda + virtual double SwapCorrection(const cbmc::TrialMol &trialMol, const uint molIndex) const; - //calculate reciprocal term in destination box for swap move + // calculate reciprocal term in destination box for swap move virtual double SwapDestRecip(const cbmc::TrialMol &newMol, const uint box, const int molIndex); - //calculate reciprocal term in source box for swap move - virtual double SwapSourceRecip(const cbmc::TrialMol &oldMol, - const uint box, const int molIndex); + // calculate reciprocal term in source box for swap move + virtual double SwapSourceRecip(const cbmc::TrialMol &oldMol, const uint box, + const int molIndex); - //calculate reciprocal term for inserting some molecules (kindA) in - //destination box and removing a molecule (kindB) from destination box - virtual double MolExchangeReciprocal(const std::vector &newMol, - const std::vector &oldMol, - const std::vector &molIndexNew, - const std::vector &molIndexold, - bool first_call); + // calculate reciprocal term for inserting some molecules (kindA) in + // destination box and removing a molecule (kindB) from destination box + virtual double + MolExchangeReciprocal(const std::vector &newMol, + const std::vector &oldMol, + const std::vector &molIndexNew, + const std::vector &molIndexold, bool first_call); - //back up reciprocal value to Ref (will be called during initialization) + // back up reciprocal value to Ref (will be called during initialization) virtual void SetRecipRef(uint box); - //It's called in free energy calculation to calculate the change in + // It's called in free energy calculation to calculate the change in // self energy in all lambda states virtual void ChangeSelf(Energy *energyDiff, Energy &dUdL_Coul, const std::vector &lambda_Coul, const uint iState, const uint molIndex, const uint box) const; - //It's called in free energy calculation to calculate the change in + // It's called in free energy calculation to calculate the change in // correction energy in all lambda states virtual void ChangeCorrection(Energy *energyDiff, Energy &dUdL_Coul, const std::vector &lambda_Coul, const uint iState, const uint molIndex, const uint box) const; - //It's called in free energy calculation to calculate the change in + // It's called in free energy calculation to calculate the change in // reciprocal energy in all lambda states virtual void ChangeRecip(Energy *energyDiff, Energy &dUdL_Coul, const std::vector &lambda_Coul, const uint iState, const uint molIndex, const uint box) const; - //update reciprocal values + // update reciprocal values virtual void UpdateRecip(uint box); - //copy reciprocal values from ref to new + // copy reciprocal values from ref to new virtual void CopyRecip(uint box); - //update the kx, ky, kz, hsqr and prefact + // update the kx, ky, kz, hsqr and prefact virtual void UpdateRecipVec(uint box); - //restore cosMol and sinMol + // restore cosMol and sinMol virtual void RestoreMol(int molIndex); - //update sinMol and cosMol + // update sinMol and cosMol virtual void exgMolCache(); - //backup the whole cosMolRef & sinMolRef into cosMolBoxRecip & sinMolBoxRecip + // backup the whole cosMolRef & sinMolRef into cosMolBoxRecip & sinMolBoxRecip virtual void backupMolCache(); virtual void UpdateVectorsAndRecipTerms(bool output); - }; - #endif /*NOEWALD_H*/ diff --git a/src/OutConst.cpp b/src/OutConst.cpp index 4ec343f0e..63df86f0d 100644 --- a/src/OutConst.cpp +++ b/src/OutConst.cpp @@ -1,17 +1,15 @@ -/******************************************************************************* -GPU OPTIMIZED MONTE CARLO (GOMC) 2.70 -Copyright (C) 2018 GOMC Group -A copy of the GNU General Public License can be found in the COPYRIGHT.txt -along with this program, also can be found at . -********************************************************************************/ +/****************************************************************************** +GPU OPTIMIZED MONTE CARLO (GOMC) Copyright (C) GOMC Group +A copy of the MIT License can be found in License.txt with this program or at +. +******************************************************************************/ #include "OutConst.h" //For namespace spec; -namespace out -{ +namespace out { const std::string ENERGY_TOTAL = "TOT_EN"; const std::string ENERGY_INTER = "EN_INTER"; -const std::string ENERGY_TC = "EN_TC"; -const std::string ENERGY_INTRA_B = "EN_INTRA(B)"; +const std::string ENERGY_LRC = "EN_LRC"; +const std::string ENERGY_INTRA_B = "EN_INTRA(B)"; const std::string ENERGY_INTRA_NB = "EN_INTRA(NB)"; const std::string ENERGY_ELECT = "EN_ELECT"; const std::string ENERGY_REAL = "EN_REAL"; @@ -32,4 +30,4 @@ const std::string MOL_NUM = "TOT_MOL"; const std::string MOL_FRACTION = "MOLFRACT"; const std::string MOL_DENSITY = "MOLDENS"; const std::string SURF_TENSION = "SURF_TENSION"; -} +} // namespace out diff --git a/src/OutConst.h b/src/OutConst.h index 73db1ac28..32ce7c139 100644 --- a/src/OutConst.h +++ b/src/OutConst.h @@ -1,25 +1,23 @@ -/******************************************************************************* -GPU OPTIMIZED MONTE CARLO (GOMC) 2.70 -Copyright (C) 2018 GOMC Group -A copy of the GNU General Public License can be found in the COPYRIGHT.txt -along with this program, also can be found at . -********************************************************************************/ +/****************************************************************************** +GPU OPTIMIZED MONTE CARLO (GOMC) Copyright (C) GOMC Group +A copy of the MIT License can be found in License.txt with this program or at +. +******************************************************************************/ #ifndef OUT_CONST_H #define OUT_CONST_H #include +#include "BasicTypes.h" //For uint #include "EnsemblePreprocessor.h" //For VARIABLE_x, etc. -#include "BasicTypes.h" //For uint -namespace out -{ +namespace out { extern const std::string ENERGY_TOTAL; static const uint ENERGY_TOTAL_IDX = 0; extern const std::string ENERGY_INTER; static const uint ENERGY_INTER_IDX = 1; -extern const std::string ENERGY_TC; -static const uint ENERGY_TC_IDX = 2; +extern const std::string ENERGY_LRC; +static const uint ENERGY_LRC_IDX = 2; extern const std::string ENERGY_INTRA_B; static const uint ENERGY_INTRA_B_IDX = 3; extern const std::string ENERGY_INTRA_NB; @@ -58,12 +56,12 @@ static const uint HEAT_OF_VAP_IDX = 16; static const uint TOTAL_SINGLE = 17; #endif -//MULTI +// MULTI extern const std::string MOL_FRACTION; extern const std::string MOL_DENSITY; static const uint MOL_FRACTION_IDX = 0; static const uint MOL_DENSITY_IDX = 1; static const uint TOTAL_K = 2; -} +} // namespace out #endif /*OUT_CONST_H*/ diff --git a/src/OutputAbstracts.h b/src/OutputAbstracts.h index 1e7611007..d1b440214 100644 --- a/src/OutputAbstracts.h +++ b/src/OutputAbstracts.h @@ -1,23 +1,20 @@ -/******************************************************************************* -GPU OPTIMIZED MONTE CARLO (GOMC) 2.70 -Copyright (C) 2018 GOMC Group -A copy of the GNU General Public License can be found in the COPYRIGHT.txt -along with this program, also can be found at . -********************************************************************************/ +/****************************************************************************** +GPU OPTIMIZED MONTE CARLO (GOMC) Copyright (C) GOMC Group +A copy of the MIT License can be found in License.txt with this program or at +. +******************************************************************************/ #ifndef OUTPUT_ABSTRACTS_H #define OUTPUT_ABSTRACTS_H #include -#include "BasicTypes.h" //For ulong - +#include "BasicTypes.h" //For ulong +#include "ConfigSetup.h" //For enables, etc. #include "EnsemblePreprocessor.h" //For BOX_TOTAL, etc. +#include "GOMCEventsProfile.h" // for profiling +#include "GOMC_Config.h" //For MPI +#include "PDBSetup.h" //For atoms class #include "StaticVals.h" -#include "ConfigSetup.h" //For enables, etc. -#include "PDBSetup.h" //For atoms class -#include "GOMCEventsProfile.h" // for profiling - -#include "GOMC_Config.h" //For MPI #ifdef WIN32 #define OS_SEP '\\' #else @@ -31,11 +28,10 @@ class System; /// WRITE // -class OutputableBase -{ +class OutputableBase { public: - virtual void Init(pdb_setup::Atoms const& atoms, - config_setup::Output const& output) = 0; + virtual void Init(pdb_setup::Atoms const &atoms, + config_setup::Output const &output) = 0; virtual void DoOutput(const ulong step) = 0; @@ -43,18 +39,20 @@ class OutputableBase virtual void Sample(const ulong step) = 0; - virtual void Output(const ulong step) final - { + virtual void Output(const ulong step) final { if ((!enableOut && !enableRestOut && !forceOutput)) { return; } else { Sample(step); } - /* We will output either when the step number is every stepsPerOut - Or recalculate trajectory is enabled (forceOutput) */ - /* printOnFirstStep -- only true for PSFOutput */ - if ((printOnFirstStep && step == startStep) || (enableOut && ((step + 1) % stepsPerOut == 0) || forceOutput)) { + // We will output either when the step number is every stepsPerOut, + // at the end, or recalculate trajectory is enabled (forceOutput) + // printOnFirstStep -- only true for PSFOutput, WolfCalibration + if ((printOnFirstStep && step == startStep) || + (enableOut && + (((step + 1) % stepsPerOut == 0) || ((step + 1) == totSimSteps))) || + forceOutput) { DoOutput(step); firstPrint = false; } @@ -65,14 +63,10 @@ class OutputableBase } } - void Init(pdb_setup::Atoms const& atoms, - config_setup::Input const& input, - config_setup::Output const& output, - config_setup::SystemVals const& sys, - const ulong startStep, - const ulong tillEquil, - const ulong totSteps) - { + void Init(pdb_setup::Atoms const &atoms, config_setup::Input const &input, + config_setup::Output const &output, + config_setup::SystemVals const &sys, const ulong startStep, + const ulong tillEquil, const ulong totSteps) { initStepRead = sys.step.initStepRead; this->startStep = startStep; restartFromCheckpoint = input.restart.restartFromCheckpoint; @@ -81,23 +75,25 @@ class OutputableBase } void Init(const ulong tillEquil, const ulong totSteps, - std::string const& uniqueForFileIO) - { + std::string const &uniqueForFileIO) { #if GOMC_LIB_MPI - // For some reason, whether or not split passes by reference or value changes per OS. - // Hence the need for a disposable copy of the string + // For some reason, whether or not split passes by reference or value + // changes per OS. Hence the need for a disposable copy of the string std::string copyOfUniqueForFileIO = uniqueForFileIO.c_str(); #ifdef WIN32 - std::vector tokens = OutputableBase::split(copyOfUniqueForFileIO, std::string(2, OS_SEP)); + std::vector tokens = + OutputableBase::split(copyOfUniqueForFileIO, std::string(2, OS_SEP)); #else - std::vector tokens = OutputableBase::split(copyOfUniqueForFileIO, std::string(1, OS_SEP)); + std::vector tokens = + OutputableBase::split(copyOfUniqueForFileIO, std::string(1, OS_SEP)); #endif std::stringstream replicaDirectory; // Loop terminates before last entry to remove the value that // The user gets passes as "OutputName", which we have prefixed w a path // In the ParallelTemperingPreproccessing in Main.cpp. - // This leaves only the path, which we store as "pathToReplicaOutputDirectory" - for(int i = 0; i < tokens.size() - 1; ++i) { + // This leaves only the path, which we store as + // "pathToReplicaOutputDirectory" + for (int i = 0; i < tokens.size() - 1; ++i) { replicaDirectory << tokens[i] << OS_SEP; } pathToReplicaOutputDirectory = replicaDirectory.str(); @@ -114,20 +110,19 @@ class OutputableBase // But we still need to output console for each frame // So by setting this value to true we will force all the outputs to // output even though the step is zero - if(totSteps == 0) + if (totSteps == 0) forceOutput = true; else forceOutput = false; } #if GOMC_LIB_MPI - std::vector split(std::string str, std::string sep) - { - char* cstr = const_cast(str.c_str()); - char* current; + std::vector split(std::string str, std::string sep) { + char *cstr = const_cast(str.c_str()); + char *current; std::vector arr; current = strtok(cstr, sep.c_str()); - while(current != NULL) { + while (current != NULL) { arr.push_back(current); current = strtok(NULL, sep.c_str()); } @@ -135,16 +130,18 @@ class OutputableBase } #endif -//private: + // private: std::string uniqueName; #if GOMC_LIB_MPI std::string pathToReplicaOutputDirectory; #endif - ulong stepsPerOut = 0, stepsRestPerOut = 0, stepsTillEquil = 0, totSimSteps = 0, startStep = 0; - bool enableOut = false, enableRestOut = false, firstPrint = true, forceOutput = false, printOnFirstStep = false; + ulong stepsPerOut = 0, stepsRestPerOut = 0, stepsTillEquil = 0, + totSimSteps = 0, startStep = 0; + bool enableOut = false, enableRestOut = false, firstPrint = true, + forceOutput = false, printOnFirstStep = false; - //Contains references to various objects. - OutputVars * var; + // Contains references to various objects. + OutputVars *var; bool restartFromCheckpoint, initStepRead; }; diff --git a/src/OutputVars.cpp b/src/OutputVars.cpp index 0c9010712..9193714a3 100644 --- a/src/OutputVars.cpp +++ b/src/OutputVars.cpp @@ -1,138 +1,148 @@ -/******************************************************************************* -GPU OPTIMIZED MONTE CARLO (GOMC) 2.70 -Copyright (C) 2018 GOMC Group -A copy of the GNU General Public License can be found in the COPYRIGHT.txt -along with this program, also can be found at . -********************************************************************************/ +/****************************************************************************** +GPU OPTIMIZED MONTE CARLO (GOMC) Copyright (C) GOMC Group +A copy of the MIT License can be found in License.txt with this program or at +. +******************************************************************************/ #include "OutputVars.h" -#include "UnitConst.h" //For unit conversion factors -#include "System.h" -#include "MoveSettings.h" + #include "MoleculeLookup.h" +#include "MoveSettings.h" +#include "System.h" +#include "UnitConst.h" //For unit conversion factors #if ENSEMBLE == GEMC #include "MoveConst.h" //For box constants, if we're calculating Hv #endif -OutputVars::OutputVars(System & sys, StaticVals const& statV, const std::vector & molKindNames) : - T_in_K(statV.forcefield.T_in_K), calc(sys.calcEnergy), molKindNames(molKindNames) -{ +OutputVars::OutputVars(System &sys, StaticVals const &statV, + const std::vector &molKindNames) + : T_in_K(statV.forcefield.T_in_K), calc(sys.calcEnergy), + molKindNames(molKindNames) { InitRef(sys, statV); + for (int b = 0; b < BOXES_WITH_U_NB; ++b) { + compressibility[b] = 0.0; + enthalpy[b] = 0.0; + } +#if ENSEMBLE == GEMC + liqBox = 0; + vapBox = 0; + heatOfVap = 0.0; + for (int b = 0; b < BOXES_WITH_U_NB; ++b) { + heatOfVap_energy_term_box[b] = 0.0; + heatOfVap_density_term_box[b] = 0.0; + } +#endif } -void OutputVars::InitRef(System & sys, StaticVals const& statV) -{ +void OutputVars::InitRef(System &sys, StaticVals const &statV) { volumeRef = sys.boxDimRef.volume; axisRef = &sys.boxDimRef.axis; volInvRef = sys.boxDimRef.volInv; - energyTotRef = & sys.potential.totalEnergy; - virialTotRef = & sys.potential.totalVirial; + energyTotRef = &sys.potential.totalEnergy; + virialTotRef = &sys.potential.totalVirial; energyRef = sys.potential.boxEnergy; virialRef = sys.potential.boxVirial; // kindsRef = statV.mol.kinds; - molLookupRef = & sys.molLookupRef; - moveSetRef = & sys.moveSettings; + molLookupRef = &sys.molLookupRef; + moveSetRef = &sys.moveSettings; movePercRef = statV.movePerc; pCalcFreq = statV.simEventFreq.pCalcFreq; pressureCalc = statV.simEventFreq.pressureCalc; - virial = new Virial[BOXES_WITH_U_NB]; } -bool OutputVars::Performed(uint moveKind) -{ +bool OutputVars::Performed(uint moveKind) { return (movePercRef[moveKind] > 0.0); } -uint OutputVars::GetTries(uint box, uint sub) -{ +uint OutputVars::GetTries(uint box, uint sub) { return moveSetRef->GetTrialTot(box, sub); } -uint OutputVars::GetAccepted(uint box, uint sub) -{ +uint OutputVars::GetAccepted(uint box, uint sub) { return moveSetRef->GetAcceptTot(box, sub); } -double OutputVars::GetScale(uint box, uint sub) -{ +double OutputVars::GetScale(uint box, uint sub) { return moveSetRef->GetScaleTot(box, sub); } -double OutputVars::GetAcceptPercent(uint box, uint sub) -{ - if(GetTries(box, sub) == 0) +double OutputVars::GetAcceptPercent(uint box, uint sub) { + if (GetTries(box, sub) == 0) return 0.0; return (double)(GetAccepted(box, sub)) / (double)(GetTries(box, sub)) * 100.0; } -void OutputVars::Init() -{ - //Init vals. +void OutputVars::Init() { + // Init vals. numKinds = molLookupRef->GetNumKind(); - //Allocate arrays, + // Allocate arrays, uint kTot = BOX_TOTAL * numKinds; - numByBox = new uint [BOX_TOTAL]; - numByKindBox = new uint [kTot]; - densityByKindBox = new double [kTot]; + numByBox = new uint[BOX_TOTAL]; + numByKindBox = new uint[kTot]; + densityByKindBox = new double[kTot]; if (numKinds > 1) - molFractionByKindBox = new double [kTot]; + molFractionByKindBox = new double[kTot]; } -OutputVars::~OutputVars(void) -{ - if ( numByBox != NULL ) +OutputVars::~OutputVars(void) { + if (numByBox != NULL) delete[] numByBox; - if ( numByKindBox != NULL ) + if (numByKindBox != NULL) delete[] numByKindBox; - if ( numKinds > 1 && molFractionByKindBox != NULL ) + if (numKinds > 1 && molFractionByKindBox != NULL) delete[] molFractionByKindBox; - if ( densityByKindBox != NULL ) + if (densityByKindBox != NULL) delete[] densityByKindBox; - if ( virial != NULL ) - delete [] virial; + if (virial != NULL) + delete[] virial; } -void OutputVars::CalcAndConvert(ulong step) -{ +void OutputVars::CalcAndConvert(ulong step) { double rawPressure[BOXES_WITH_U_NB]; - molLookupRef->TotalAndDensity(numByBox, numByKindBox, molFractionByKindBox, + molLookupRef->TotalAndDensity(numByBox, numByKindBox, molFractionByKindBox, densityByKindBox, volInvRef); -#if ENSEMBLE == GEMC - //Determine which box is liquid for purposes of heat of vap. - if (densityByKindBox[numKinds] > densityByKindBox[0]) { - vapBox = mv::BOX0; - liqBox = mv::BOX1; + for (uint b = 0; b < BOX_TOTAL; b++) { + densityTot[b] = 0.0; + for (uint k = 0; k < numKinds; k++) { + double density = densityByKindBox[k + numKinds * b]; + + // Convert density to g/ml (which is equivalent to g/cm3) + // To get kg/m3, multiply output densities by 1000. + density *= unit::MOLECULES_PER_A3_TO_MOL_PER_CM3 * kindsRef[k].molMass; + densityTot[b] += density; + } + densityTot[b] *= 1000; } -#endif for (uint b = 0; b < BOXES_WITH_U_NB; b++) { - //Account for dimensionality of virial (raw "virial" is actually a - //multiple of the true virial, based on the dimensions stress is exerted - //in) + // Account for dimensionality of virial (raw "virial" is actually a + // multiple of the true virial, based on the dimensions stress is exerted + // in) if (pressureCalc) { - if((step + 1) % pCalcFreq == 0 || step == 0) { - if(step != 0) { + if ((step + 1) % pCalcFreq == 0 || step == 0) { + if (step != 0) { virialRef[b] = calc.VirialCalc(b); *virialTotRef += virialRef[b]; } - //calculate surface tension in mN/M - surfaceTens[b] = (virialRef[b].totalTens[2][2] - 0.5 * - (virialRef[b].totalTens[0][0] + - virialRef[b].totalTens[1][1])); - surfaceTens[b] *= unit::K_TO_MN_PER_M / - (2.0 * axisRef->Get(b).x * axisRef->Get(b).y); - - //save the pressure tensor for print + // calculate surface tension in mN/M + surfaceTens[b] = (virialRef[b].totalTens[2][2] - + 0.5 * (virialRef[b].totalTens[0][0] + + virialRef[b].totalTens[1][1])); + surfaceTens[b] *= + unit::K_TO_MN_PER_M / (2.0 * axisRef->Get(b).x * axisRef->Get(b).y); + + // save the pressure tensor for print for (int i = 0; i < 3; i++) { for (int j = 0; j < 3; j++) { - //convert K to bar + // convert K to bar pressureTens[b][i][j] = virialRef[b].totalTens[i][j] * - unit::K_MOLECULE_PER_A3_TO_BAR / volumeRef[b]; + unit::K_MOLECULE_PER_A3_TO_BAR / + volumeRef[b]; } } @@ -140,7 +150,7 @@ void OutputVars::CalcAndConvert(ulong step) virial[b] /= unit::DIMENSIONALITY; virial[b] /= volumeRef[b]; virial[b].Total(); - //Calculate the pressure + // Calculate the pressure rawPressure[b] = 0.0; for (uint k = 0; k < numKinds; k++) { // Instead of converting to mass first @@ -159,53 +169,58 @@ void OutputVars::CalcAndConvert(ulong step) // ( starting: K * molecule / Angstrom^3 ) pressure[b] = rawPressure[b]; pressure[b] *= unit::K_MOLECULE_PER_A3_TO_BAR; - if(numByBox[b] != 0){ - compressability[b] = (pressure[b]) * (volumeRef[b]) / numByBox[b] / (T_in_K) / (UNIT_CONST_H::unit::K_MOLECULE_PER_A3_TO_BAR); - enthalpy[b] = (energyRef[b].total / numByBox[b] + rawPressure[b] * volumeRef[b] / numByBox[b]) * UNIT_CONST_H::unit::K_TO_KJ_PER_MOL; - } else { - compressability[b] = 0; - enthalpy[b] = 0; - } -#if ENSEMBLE == GEMC - // delta Hv = (Uv-Ul) + P(Vv-Vl) - if (numByBox[vapBox] != 0){ - heatOfVap_energy_term_box[vapBox] = energyRef[vapBox].total / numByBox[vapBox]; - heatOfVap_density_term_box[vapBox] = volumeRef[vapBox] / numByBox[vapBox]; + if (numByBox[b] != 0) { + compressibility[b] = (pressure[b]) * (volumeRef[b]) / numByBox[b] / + (T_in_K) / + (UNIT_CONST_H::unit::K_MOLECULE_PER_A3_TO_BAR); + enthalpy[b] = (energyRef[b].total / numByBox[b] + + rawPressure[b] * volumeRef[b] / numByBox[b]) * + UNIT_CONST_H::unit::K_TO_KJ_PER_MOL; } else { - heatOfVap_energy_term_box[vapBox] = 0.0; - heatOfVap_density_term_box[vapBox] = 0.0; + compressibility[b] = 0.0; + enthalpy[b] = 0.0; } - - if (numByBox[liqBox] != 0){ - heatOfVap_energy_term_box[liqBox] = energyRef[liqBox].total / numByBox[liqBox]; - heatOfVap_density_term_box[liqBox] = volumeRef[liqBox] / numByBox[liqBox]; - } else { - heatOfVap_energy_term_box[liqBox] = 0.0; - heatOfVap_density_term_box[liqBox] = 0.0; - } - - heatOfVap = heatOfVap_energy_term_box[vapBox] - - heatOfVap_energy_term_box[liqBox]; - heatOfVap += rawPressure[vapBox] * - (heatOfVap_density_term_box[vapBox] - - heatOfVap_density_term_box[liqBox]); - heatOfVap *= unit::K_TO_KJ_PER_MOL; -#endif } } } +#if ENSEMBLE == GEMC + if (pressureCalc) { + if ((step + 1) % pCalcFreq == 0 || step == 0) { + // Determine which box is liquid for purposes of heat of vap. + if (densityTot[mv::BOX1] >= densityTot[mv::BOX0]) { + vapBox = mv::BOX0; + liqBox = mv::BOX1; + } else { + vapBox = mv::BOX1; + liqBox = mv::BOX0; + } + // delta Hv = (Uv-Ul) + P(Vv-Vl) + if (numByBox[vapBox] != 0) { + heatOfVap_energy_term_box[vapBox] = + energyRef[vapBox].total / numByBox[vapBox]; + heatOfVap_density_term_box[vapBox] = + volumeRef[vapBox] / numByBox[vapBox]; + } else { + heatOfVap_energy_term_box[vapBox] = 0.0; + heatOfVap_density_term_box[vapBox] = 0.0; + } - for (uint b = 0; b < BOX_TOTAL; b++) { - densityTot[b] = 0.0; - for (uint k = 0; k < numKinds; k++) { - double density = densityByKindBox[k + numKinds * b]; + if (numByBox[liqBox] != 0) { + heatOfVap_energy_term_box[liqBox] = + energyRef[liqBox].total / numByBox[liqBox]; + heatOfVap_density_term_box[liqBox] = + volumeRef[liqBox] / numByBox[liqBox]; + } else { + heatOfVap_energy_term_box[liqBox] = 0.0; + heatOfVap_density_term_box[liqBox] = 0.0; + } - // Convert density to g/ml (which is equivalent to g/cm3) - // To get kg/m3, multiply output densities by 1000. - density *= unit::MOLECULES_PER_A3_TO_MOL_PER_CM3 * - kindsRef[k].molMass; - densityTot[b] += density; + heatOfVap = + heatOfVap_energy_term_box[vapBox] - heatOfVap_energy_term_box[liqBox]; + heatOfVap += rawPressure[vapBox] * (heatOfVap_density_term_box[vapBox] - + heatOfVap_density_term_box[liqBox]); + heatOfVap *= unit::K_TO_KJ_PER_MOL; } - densityTot[b] *= 1000; } +#endif } diff --git a/src/OutputVars.h b/src/OutputVars.h index e5f377451..0bf895669 100644 --- a/src/OutputVars.h +++ b/src/OutputVars.h @@ -1,33 +1,32 @@ -/******************************************************************************* -GPU OPTIMIZED MONTE CARLO (GOMC) 2.70 -Copyright (C) 2018 GOMC Group -A copy of the GNU General Public License can be found in the COPYRIGHT.txt -along with this program, also can be found at . -********************************************************************************/ +/****************************************************************************** +GPU OPTIMIZED MONTE CARLO (GOMC) Copyright (C) GOMC Group +A copy of the MIT License can be found in License.txt with this program or at +. +******************************************************************************/ #ifndef OUTPUT_VARS_H #define OUTPUT_VARS_H #include "BasicTypes.h" //For ulong, uint -#include "MoleculeLookup.h" //for lookup array (to get density, kind cnts, etc. -#include "StaticVals.h" #include "BoxDimensions.h" #include "BoxDimensionsNonOrth.h" -#include "EnergyTypes.h" #include "CalculateEnergy.h" +#include "EnergyTypes.h" +#include "MoleculeLookup.h" //for lookup array (to get density, kind cnts, etc. +#include "StaticVals.h" class System; class MoveSettings; class MoleculeLookup; -class OutputVars -{ +class OutputVars { public: - OutputVars(System & sys, StaticVals const& statV, const std::vector & molKindNames); + OutputVars(System &sys, StaticVals const &statV, + const std::vector &molKindNames); ~OutputVars(void); void Init(); - void InitRef(System & sys, StaticVals const& statV); + void InitRef(System &sys, StaticVals const &statV); void CalcAndConvert(ulong step); bool Performed(uint moveKind); @@ -36,44 +35,44 @@ class OutputVars double GetAcceptPercent(uint box, uint sub); double GetScale(uint box, uint sub); -//private: - //Intermediate vars. - uint * numByBox, * numByKindBox; - double *molFractionByKindBox, *densityByKindBox, - pressure[BOXES_WITH_U_NB], densityTot[BOX_TOTAL], compressability[BOXES_WITH_U_NB], enthalpy[BOXES_WITH_U_NB]; + // private: + // Intermediate vars. + uint *numByBox, *numByKindBox; + double *molFractionByKindBox, *densityByKindBox, pressure[BOXES_WITH_U_NB], + densityTot[BOX_TOTAL], compressibility[BOXES_WITH_U_NB], + enthalpy[BOXES_WITH_U_NB]; double pressureTens[BOXES_WITH_U_NB][3][3]; double surfaceTens[BOXES_WITH_U_NB]; ulong pCalcFreq; bool pressureCalc; uint numKinds; - //Constants - const double& T_in_K; + // Constants + const double &T_in_K; - //References - double * volumeRef; - XYZArray * axisRef; - double * volInvRef; - Energy * energyRef, * energyTotRef; - Virial * virialRef, * virial, * virialTotRef; - MoleculeKind * kindsRef; - MoleculeLookup * molLookupRef; - CalculateEnergy& calc; + // References + double *volumeRef; + XYZArray *axisRef; + double *volInvRef; + Energy *energyRef, *energyTotRef; + Virial *virialRef, *virial, *virialTotRef; + MoleculeKind *kindsRef; + MoleculeLookup *molLookupRef; + CalculateEnergy &calc; - //Local copy of res names. + // Local copy of res names. std::vector molKindNames; - double const* movePercRef; - MoveSettings * moveSetRef; + double const *movePercRef; + MoveSettings *moveSetRef; #if ENSEMBLE == GCMC - double * chemPot; + double *chemPot; #elif ENSEMBLE == GEMC - //Which box is the liquid in gibbs ensemble + // Which box is the liquid in gibbs ensemble uint liqBox, vapBox; double heatOfVap; double heatOfVap_energy_term_box[BOX_TOTAL]; double heatOfVap_density_term_box[BOX_TOTAL]; - #endif }; diff --git a/src/PDBConst.h b/src/PDBConst.h index 3c0f8b7db..6d8c392bf 100644 --- a/src/PDBConst.h +++ b/src/PDBConst.h @@ -1,9 +1,8 @@ -/******************************************************************************* -GPU OPTIMIZED MONTE CARLO (GOMC) 2.70 -Copyright (C) 2018 GOMC Group -A copy of the GNU General Public License can be found in the COPYRIGHT.txt -along with this program, also can be found at . -********************************************************************************/ +/****************************************************************************** +GPU OPTIMIZED MONTE CARLO (GOMC) Copyright (C) GOMC Group +A copy of the MIT License can be found in License.txt with this program or at +. +******************************************************************************/ #ifndef PDB_CONST_H #define PDB_CONST_H @@ -12,204 +11,165 @@ along with this program, also can be found at . #include "ConstField.h" //For ConstField kind. #include "StrStrmLib.h" -namespace pdb_entry -{ +namespace pdb_entry { static const uint LINE_WIDTH = 80; -namespace end -{ +namespace end { static const std::string STR = "END"; static const ConstField POS(0, 3); -} -namespace label -{ +} // namespace end +namespace label { static const std::string REMARK = "REMARK"; static const std::string CRYST1 = "CRYST1"; static const std::string ATOM = "ATOM "; static const std::string HETATM = "HETATM"; static const ConstField POS(0, 6); -} -namespace remark -{ -namespace field -{ +} // namespace label +namespace remark { +namespace field { static const uint NON_SCALE_TAGS = 2; -namespace rem_num -{ +namespace rem_num { static const ConstField POS(7, 3); } -namespace name -{ +namespace name { static const std::string STR_GOMC = "GOMC"; static const std::string STR_STEP = "STEP"; static const ConstField POS(11, 15); -} -namespace data -{ +} // namespace name +namespace data { static const ConstField POS(30, 15); } -} -} -namespace cryst1 -{ -namespace field -{ -namespace x -{ +} // namespace field +} // namespace remark +namespace cryst1 { +namespace field { +namespace x { static const ConstField POS(6, 9); static const uint PRECISION = 3; static const char ALIGN = align::RIGHT; -} -namespace y -{ +} // namespace x +namespace y { static const ConstField POS(15, 9); static const uint PRECISION = 3; static const char ALIGN = align::RIGHT; -} -namespace z -{ +} // namespace y +namespace z { static const ConstField POS(24, 9); static const uint PRECISION = 3; static const char ALIGN = align::RIGHT; -} -namespace ang_alpha -{ +} // namespace z +namespace ang_alpha { static const ConstField POS(33, 7); static const double DEFAULT = 90.0; static const uint PRECISION = 2; static const char ALIGN = align::RIGHT; -} -namespace ang_beta -{ +} // namespace ang_alpha +namespace ang_beta { static const ConstField POS(40, 7); static const double DEFAULT = 90.0; static const uint PRECISION = 2; static const char ALIGN = align::RIGHT; -} -namespace ang_gamma -{ +} // namespace ang_beta +namespace ang_gamma { static const ConstField POS(47, 7); static const double DEFAULT = 90.0; static const uint PRECISION = 2; static const char ALIGN = align::RIGHT; -} -namespace space -{ +} // namespace ang_gamma +namespace space { static const ConstField POS(55, 11); static const std::string DEFAULT = "P 1"; -} -namespace zvalue -{ +} // namespace space +namespace zvalue { static const ConstField POS(66, 4); static const std::string DEFAULT = "1"; -} -namespace dis -{ +} // namespace zvalue +namespace dis { static const ConstField POS(15, 10); static const uint PRECISION = 3; static const char ALIGN = align::RIGHT; -} -namespace rot -{ +} // namespace dis +namespace rot { static const ConstField POS(25, 10); static const uint PRECISION = 5; static const char ALIGN = align::RIGHT; -} -namespace vol -{ +} // namespace rot +namespace vol { static const ConstField POS(35, 12); static const uint PRECISION = 3; static const char ALIGN = align::RIGHT; -} -namespace frameNum -{ +} // namespace vol +namespace frameNum { static const ConstField POS(15, 10); static const uint PRECISION = 0; static const char ALIGN = align::RIGHT; -} -namespace stepsNum -{ +} // namespace frameNum +namespace stepsNum { static const ConstField POS(50, 15); static const uint PRECISION = 0; static const char ALIGN = align::RIGHT; -} -} -} -namespace atom -{ -namespace field -{ -namespace atom_num -{ +} // namespace stepsNum +} // namespace field +} // namespace cryst1 +namespace atom { +namespace field { +namespace atom_num { static const ConstField POS(6, 5); static const char ALIGN = align::RIGHT; -} -namespace alias -{ +} // namespace atom_num +namespace alias { static const ConstField POS(12, 4); } -namespace alt_location -{ +namespace alt_location { static const ConstField POS(16, 1); } -namespace res_name -{ +namespace res_name { static const ConstField POS(17, 4); } -namespace chain -{ +namespace chain { static const ConstField POS(21, 1); } -namespace res_num -{ +namespace res_num { static const ConstField POS(22, 4); static const char ALIGN = align::RIGHT; -} -namespace icode -{ +} // namespace res_num +namespace icode { static const ConstField POS(26, 1); } -namespace x -{ +namespace x { static const ConstField POS(30, 8); static const uint PRECISION = 3; static const char ALIGN = align::RIGHT; -} -namespace y -{ +} // namespace x +namespace y { static const ConstField POS(38, 8); static const uint PRECISION = 3; static const char ALIGN = align::RIGHT; -} -namespace z -{ +} // namespace y +namespace z { static const ConstField POS(46, 8); static const uint PRECISION = 3; static const char ALIGN = align::RIGHT; -} -namespace occupancy -{ +} // namespace z +namespace occupancy { static const ConstField POS(54, 6); static const std::string BOX[] = {"0.00", "1.00"}; static const char ALIGN = align::RIGHT; -} -namespace beta -{ +} // namespace occupancy +namespace beta { static const ConstField POS(60, 6); static const double DEFAULT = 0.00; static const std::string FIX[] = {"0.00", "1.00", "2.00"}; static const uint PRECISION = 2; static const char ALIGN = align::RIGHT; -} -namespace el -{ +} // namespace beta +namespace el { static const ConstField POS(76, 2); } -namespace charge -{ +namespace charge { static const ConstField POS(78, 2); } -} -} -} +} // namespace field +} // namespace atom +} // namespace pdb_entry #endif /*PDB_CONST_H*/ diff --git a/src/PDBOutput.cpp b/src/PDBOutput.cpp index 7fb4c2661..f71cd2586 100644 --- a/src/PDBOutput.cpp +++ b/src/PDBOutput.cpp @@ -1,31 +1,31 @@ -/******************************************************************************* -GPU OPTIMIZED MONTE CARLO (GOMC) 2.70 -Copyright (C) 2018 GOMC Group -A copy of the GNU General Public License can be found in the COPYRIGHT.txt -along with this program, also can be found at . -********************************************************************************/ -#include "PDBOutput.h" //For spec; -#include "EnsemblePreprocessor.h" //For BOX_TOTAL, ensemble -#include "System.h" //for init -#include "StaticVals.h" //for init -#include "MoleculeLookup.h" //for lookup array (to get kind cnts, etc.) -#include "MoleculeKind.h" //For kind names -#include "MoveSettings.h" //For move settings/state -#include "PDBConst.h" //For field locations/lengths -#include "StrStrmLib.h" //For conversion from uint to string -#include //for cout; - -PDBOutput::PDBOutput(System & sys, StaticVals const& statV) : - moveSetRef(sys.moveSettings), molLookupRef(sys.molLookupRef), - boxDimRef(sys.boxDimRef), molRef(statV.mol), coordCurrRef(sys.coordinates), - comCurrRef(sys.com), pStr(coordCurrRef.Count(), GetDefaultAtomStr()) -{ - for(int i = 0; i < BOX_TOTAL; i++) +/****************************************************************************** +GPU OPTIMIZED MONTE CARLO (GOMC) Copyright (C) GOMC Group +A copy of the MIT License can be found in License.txt with this program or at +. +******************************************************************************/ +#include "PDBOutput.h" //For spec; + +#include //for cout; + +#include "EnsemblePreprocessor.h" //For BOX_TOTAL, ensemble +#include "MoleculeKind.h" //For kind names +#include "MoleculeLookup.h" //for lookup array (to get kind cnts, etc.) +#include "MoveSettings.h" //For move settings/state +#include "PDBConst.h" //For field locations/lengths +#include "StaticVals.h" //for init +#include "StrStrmLib.h" //For conversion from uint to string +#include "System.h" //for init + +PDBOutput::PDBOutput(System &sys, StaticVals const &statV) + : moveSetRef(sys.moveSettings), molLookupRef(sys.molLookupRef), + boxDimRef(sys.boxDimRef), molRef(statV.mol), + coordCurrRef(sys.coordinates), comCurrRef(sys.com), + pStr(coordCurrRef.Count(), GetDefaultAtomStr()) { + for (int i = 0; i < BOX_TOTAL; i++) frameNumber[i] = 0; } -std::string PDBOutput::GetDefaultAtomStr() -{ +std::string PDBOutput::GetDefaultAtomStr() { using namespace pdb_entry::atom::field; using namespace pdb_entry; sstrm::Converter toStr; @@ -34,18 +34,18 @@ std::string PDBOutput::GetDefaultAtomStr() return defaultAtomStr; } -void PDBOutput::Init(pdb_setup::Atoms const& atoms, - config_setup::Output const& output) -{ +void PDBOutput::Init(pdb_setup::Atoms const &atoms, + config_setup::Output const &output) { std::string bStr = "", aliasStr = "", numStr = ""; sstrm::Converter toStr; - /* My reasoning is if you pass a PDB trajectory in, you want a PDB traj out + /* My reasoning is if you pass a PDB trajectory in, you want a PDB traj out If we want to convert PDBTraj to DCDTraj use this version enableOut = output.state.settings.enable || atoms.recalcTrajectory; */ - /* For testing purposes it is good to print PDB since it is readable. - enableOut = output.state.settings.enable || (atoms.recalcTrajectory && !atoms.recalcTrajectoryBinary); - */ + /* For testing purposes it is good to print PDB since it is readable. + enableOut = output.state.settings.enable || (atoms.recalcTrajectory && + !atoms.recalcTrajectoryBinary); + */ enableOut = output.state.settings.enable || atoms.recalcTrajectory; enableRestOut = output.restart.settings.enable; @@ -57,7 +57,7 @@ void PDBOutput::Init(pdb_setup::Atoms const& atoms, if (enableOut) { for (uint b = 0; b < BOX_TOTAL; ++b) { - //Get alias string, based on box #. + // Get alias string, based on box #. bStr = "Box "; numStr = ""; toStr << b + 1; @@ -80,7 +80,7 @@ void PDBOutput::Init(pdb_setup::Atoms const& atoms, if (enableRestOut) { for (uint b = 0; b < BOX_TOTAL; ++b) { - //Get alias string, based on box #. + // Get alias string, based on box #. bStr = "Box "; numStr = ""; toStr << b + 1; @@ -99,66 +99,56 @@ void PDBOutput::Init(pdb_setup::Atoms const& atoms, } } -void PDBOutput::InitPartVec() -{ - uint placementStart = 0, placementEnd = 0, dataStart = 0, dataEnd = 0, molecule = 0, atomIndex = 0, mI = 0; - //Start particle numbering @ 1 +void PDBOutput::InitPartVec() { + uint dataStart = 0, dataEnd = 0, molecule = 0, atomIndex = 0, mI; + // Start particle numbering @ 1 for (uint b = 0; b < BOX_TOTAL; ++b) { MoleculeLookup::box_iterator m = molLookupRef.BoxBegin(b), end = molLookupRef.BoxEnd(b); while (m != end) { - if(molLookupRef.restartFromCheckpoint){ - mI = molLookupRef.originalMoleculeIndices[*m]; - } else { - mI = *m; - } - - /* If we are on an original run, placement and data are equal. - If we a checkpoint restarting they may differ - */ - molRef.GetOriginalRangeStartStop(placementStart, placementEnd, mI); - molRef.GetRangeStartStop(dataStart, dataEnd, *m); - - for (uint p = placementStart, d = dataStart; p < placementEnd; ++p, ++d) { + mI = *m; + molRef.GetRangeStartStop(dataStart, dataEnd, mI); + + for (uint d = dataStart; d < dataEnd; ++d) { // If you don't want to preserve resID's comment this out -> mol = mI molecule = mI; - if (molRef.kinds[molRef.GetOriginalKindIndexInCurrentKindArray(mI)].isMultiResidue){ - FormatAtom(pStr[p], p, molecule + molRef.kinds[molRef.GetOriginalKindIndexInCurrentKindArray(mI)].intraMoleculeResIDs[p - placementStart], - molRef.chain[d], - molRef.kinds[molRef.GetOriginalKindIndexInCurrentKindArray(mI)].atomNames[p - placementStart], - molRef.kinds[molRef.GetOriginalKindIndexInCurrentKindArray(mI)].resNames[p - placementStart]); + if (molRef.kinds[molRef.kIndex[mI]].isMultiResidue) { + FormatAtom(pStr[d], d, + molecule + molRef.kinds[molRef.kIndex[mI]] + .intraMoleculeResIDs[d - dataStart], + molRef.chain[d], + molRef.kinds[molRef.kIndex[mI]].atomNames[d - dataStart], + molRef.kinds[molRef.kIndex[mI]].resNames[d - dataStart]); } else { - FormatAtom(pStr[p], p, molecule, - molRef.chain[d], - molRef.kinds[molRef.GetOriginalKindIndexInCurrentKindArray(mI)].atomNames[p - placementStart], - molRef.kinds[molRef.GetOriginalKindIndexInCurrentKindArray(mI)].resNames[p - placementStart]); + FormatAtom(pStr[d], d, molecule, molRef.chain[d], + molRef.kinds[molRef.kIndex[mI]].atomNames[d - dataStart], + molRef.kinds[molRef.kIndex[mI]].resNames[d - dataStart]); } ++atomIndex; } ++m; ++molecule; /* If you want to keep orig resID's comment these out */ - if (molRef.kinds[molRef.GetOriginalKindIndexInCurrentKindArray(mI)].isMultiResidue){ - molecule += molRef.kinds[molRef.GetOriginalKindIndexInCurrentKindArray(mI)].intraMoleculeResIDs.back(); + if (molRef.kinds[molRef.kIndex[mI]].isMultiResidue) { + molecule += molRef.kinds[molRef.kIndex[mI]].intraMoleculeResIDs.back(); } /* 0 & 9999 since FormatAtom adds 1 shifting to 1 and 10,000*/ - if(molecule == 9999) + if (molecule == 9999) molecule = 0; /* If you want to keep orig resID's comment these out */ } } } -void PDBOutput::FormatAtom -(std::string & line, const uint p, const uint m, const char chain, - std::string const& atomAlias, std::string const& resName) -{ +void PDBOutput::FormatAtom(std::string &line, const uint p, const uint m, + const char chain, std::string const &atomAlias, + std::string const &resName) { using namespace pdb_entry::atom::field; using namespace pdb_entry; sstrm::Converter toStr; - //Atom # - if(p + 1 < 100000) { + // Atom # + if (p + 1 < 100000) { toStr.Align(res_num::ALIGN).Replace(line, p + 1, atom_num::POS); } else { toStr.Align(res_num::ALIGN).Replace(line, "*****", atom_num::POS); @@ -170,20 +160,18 @@ void PDBOutput::FormatAtom } line.replace(posAliasStart, alias::POS.LENGTH, atomAlias); - //Res (molecule) name - line.replace(res_name::POS.START, res_name::POS.LENGTH, - resName); - //Res (molecule) chain (letter) + // Res (molecule) name + line.replace(res_name::POS.START, res_name::POS.LENGTH, resName); + // Res (molecule) chain (letter) line[chain::POS.START] = chain; - //Res (molecule) # -- add 1 to start counting @ 1 + // Res (molecule) # -- add 1 to start counting @ 1 toStr.Align(res_num::ALIGN).Replace(line, (m % 9999) + 1, res_num::POS); toStr.Fixed().Align(beta::ALIGN).Precision(beta::PRECISION); toStr.Replace(line, beta::DEFAULT, beta::POS); } -void PDBOutput::DoOutput(const ulong step) -{ +void PDBOutput::DoOutput(const ulong step) { GOMC_EVENT_START(1, GomcProfileEvent::PDB_OUTPUT); std::vector mBox(molRef.count); SetMolBoxVec(mBox); @@ -196,9 +184,8 @@ void PDBOutput::DoOutput(const ulong step) GOMC_EVENT_STOP(1, GomcProfileEvent::PDB_OUTPUT); } -//NEW_RESTART_CODE -void PDBOutput::DoOutputRestart(const ulong step) -{ +// NEW_RESTART_CODE +void PDBOutput::DoOutputRestart(const ulong step) { GOMC_EVENT_START(1, GomcProfileEvent::PDB_RESTART_OUTPUT); for (uint b = 0; b < BOX_TOTAL; ++b) { outRebuildRestart[b].openOverwrite(); @@ -211,9 +198,8 @@ void PDBOutput::DoOutputRestart(const ulong step) GOMC_EVENT_STOP(1, GomcProfileEvent::PDB_RESTART_OUTPUT); } -//NEW_RESTART_CODE -void PDBOutput::DoOutputRebuildRestart(const ulong step) -{ +// NEW_RESTART_CODE +void PDBOutput::DoOutputRebuildRestart(const ulong step) { GOMC_EVENT_START(1, GomcProfileEvent::PDB_RESTART_OUTPUT); for (uint b = 0; b < BOX_TOTAL; ++b) { outRebuildRestart[b].openOverwrite(); @@ -225,10 +211,9 @@ void PDBOutput::DoOutputRebuildRestart(const ulong step) } GOMC_EVENT_STOP(1, GomcProfileEvent::PDB_RESTART_OUTPUT); } -//NEW_RESTART_CODE +// NEW_RESTART_CODE -void PDBOutput::SetMolBoxVec(std::vector & mBox) -{ +void PDBOutput::SetMolBoxVec(std::vector &mBox) { for (uint b = 0; b < BOX_TOTAL; ++b) { MoleculeLookup::box_iterator m = molLookupRef.BoxBegin(b), end = molLookupRef.BoxEnd(b); @@ -239,38 +224,36 @@ void PDBOutput::SetMolBoxVec(std::vector & mBox) } } -void PDBOutput::PrintCryst1(const uint b, Writer & out) -{ +void PDBOutput::PrintCryst1(const uint b, Writer &out) { using namespace pdb_entry::cryst1::field; using namespace pdb_entry; sstrm::Converter toStr; std::string outStr(pdb_entry::LINE_WIDTH, ' '); XYZ axis = boxDimRef.axis.Get(b); - //Tag for crystallography -- cell dimensions. + // Tag for crystallography -- cell dimensions. outStr.replace(label::POS.START, label::POS.LENGTH, label::CRYST1); - //Add box dimensions + // Add box dimensions toStr.Fixed().Align(x::ALIGN).Precision(x::PRECISION); toStr.Replace(outStr, axis.x, x::POS); toStr.Fixed().Align(y::ALIGN).Precision(y::PRECISION); toStr.Replace(outStr, axis.y, y::POS); toStr.Fixed().Align(z::ALIGN).Precision(z::PRECISION); toStr.Replace(outStr, axis.z, z::POS); - //Add facet angles. + // Add facet angles. toStr.Fixed().Align(ang_alpha::ALIGN).Precision(ang_alpha::PRECISION); toStr.Replace(outStr, ConvAng(boxDimRef.cosAngle[b][0]), ang_alpha::POS); toStr.Fixed().Align(ang_beta::ALIGN).Precision(ang_beta::PRECISION); toStr.Replace(outStr, ConvAng(boxDimRef.cosAngle[b][1]), ang_beta::POS); toStr.Fixed().Align(ang_gamma::ALIGN).Precision(ang_gamma::PRECISION); toStr.Replace(outStr, ConvAng(boxDimRef.cosAngle[b][2]), ang_gamma::POS); - //Add extra text junk. + // Add extra text junk. outStr.replace(space::POS.START, space::POS.LENGTH, space::DEFAULT); outStr.replace(zvalue::POS.START, zvalue::POS.LENGTH, zvalue::DEFAULT); - //Write cell line + // Write cell line out.file << outStr << std::endl; } -void PDBOutput::PrintCrystRest(const uint b, const ulong step, Writer & out) -{ +void PDBOutput::PrintCrystRest(const uint b, const ulong step, Writer &out) { using namespace pdb_entry::cryst1::field; using namespace pdb_entry; using namespace pdb_entry::remark::field; @@ -282,33 +265,32 @@ void PDBOutput::PrintCrystRest(const uint b, const ulong step, Writer & out) #endif sstrm::Converter toStr; std::string outStr(pdb_entry::LINE_WIDTH, ' '); - //Tag for remark + // Tag for remark outStr.replace(label::POS.START, label::POS.LENGTH, label::REMARK); - //Tag GOMC + // Tag GOMC outStr.replace(name::POS.START, name::POS.LENGTH, name::STR_GOMC); - //Add max amount of displacement, rotate, and volume + // Add max amount of displacement, rotate, and volume toStr.Fixed().Align(dis::ALIGN).Precision(dis::PRECISION); toStr.Replace(outStr, displace, dis::POS); toStr.Fixed().Align(rot::ALIGN).Precision(rot::PRECISION); toStr.Replace(outStr, rotate, rot::POS); toStr.Fixed().Align(vol::ALIGN).Precision(vol::PRECISION); toStr.Replace(outStr, volume, vol::POS); - //Add steps number + // Add steps number toStr.Fixed().Align(stepsNum::ALIGN).Precision(stepsNum::PRECISION); toStr.Replace(outStr, step, stepsNum::POS); - //Write cell line + // Write cell line out.file << outStr << std::endl; } - -void PDBOutput::InsertAtomInLine(std::string & line, XYZ const& coor, - std::string const& occ, - double const& beta) -{ +// PDB trajectory +template +void PDBOutput::InsertAtomInLine(std::string &line, XYZ const &coor, + const T &occ, double const &beta) { using namespace pdb_entry::atom::field; using namespace pdb_entry; sstrm::Converter toStr; - //Fill in particle's stock string with new x, y, z, and occupancy + // Fill in particle's stock string with new x, y, z, and occupancy toStr.Fixed().Align(x::ALIGN).Precision(x::PRECISION); toStr.Replace(line, coor.x, x::POS); toStr.Fixed().Align(y::ALIGN).Precision(y::PRECISION); @@ -321,82 +303,78 @@ void PDBOutput::InsertAtomInLine(std::string & line, XYZ const& coor, toStr.Replace(line, beta, beta::POS); } -void PDBOutput::PrintAtoms(const uint b, std::vector & mBox) -{ +void PDBOutput::PrintAtoms(const uint b, std::vector &mBox) { using namespace pdb_entry::atom::field; using namespace pdb_entry; bool inThisBox = false; - uint p, d, placementStart, placementEnd, dataStart, dataEnd, trajectoryI, dataI; - //Start particle numbering @ 1 + uint d, dataStart, dataEnd, dataI; + // Start particle numbering @ 1 for (uint box = 0; box < BOX_TOTAL; ++box) { MoleculeLookup::box_iterator m = molLookupRef.BoxBegin(box), - end = molLookupRef.BoxEnd(box); + end = molLookupRef.BoxEnd(box); while (m != end) { - if(molLookupRef.restartFromCheckpoint){ - trajectoryI = molLookupRef.originalMoleculeIndices[*m]; - } else { - trajectoryI = *m; - } dataI = *m; - //Loop through particles in mol. - molRef.GetOriginalRangeStartStop(placementStart, placementEnd, trajectoryI); + // Loop through particles in mol. molRef.GetRangeStartStop(dataStart, dataEnd, dataI); XYZ ref = comCurrRef.Get(dataI); inThisBox = (mBox[dataI] == b); - for (p = placementStart, d = dataStart; p < placementEnd; ++p, ++d) { + for (d = dataStart; d < dataEnd; ++d) { XYZ coor; if (inThisBox) { coor = coordCurrRef.Get(d); boxDimRef.UnwrapPBC(coor, b, ref); } - //InsertAtomInLine(pStr[p], coor, occupancy::BOX[mBox[dataI]], beta::FIX[beta]); - InsertAtomInLine(pStr[p], coor, occupancy::BOX[mBox[dataI]], molRef.beta[d]); - //Write finished string out. - } - ++m; + InsertAtomInLine(pStr[d], coor, occupancy::BOX[mBox[dataI]], + molRef.beta[d]); + // Write finished string out. + } + ++m; } } - for (uint p = 0; p < coordCurrRef.Count(); ++p){ - outF[b].file << pStr[p] << std::endl; + for (uint d = 0; d < coordCurrRef.Count(); ++d) { + outF[b].file << pStr[d] << std::endl; } } -void PDBOutput::PrintAtomsRebuildRestart(const uint b) -{ +void PDBOutput::PrintAtomsRebuildRestart(const uint b) { using namespace pdb_entry::atom::field; using namespace pdb_entry; - uint molecule = 0, atom = 0, placementStart = 0, placementEnd = 0; + uint molecule = 0, atom = 0, dataStart = 0, dataEnd = 0; for (uint k = 0; k < molRef.kindsCount; ++k) { uint countByKind = molLookupRef.NumKindInBox(k, b); for (uint kI = 0; kI < countByKind; ++kI) { uint molI = molLookupRef.GetMolNum(kI, k, b); - molRef.GetRangeStartStop(placementStart, placementEnd, molI); + molRef.GetRangeStartStop(dataStart, dataEnd, molI); XYZ ref = comCurrRef.Get(molI); - for (uint p = placementStart; p < placementEnd; ++p) { + for (uint d = dataStart; d < dataEnd; ++d) { std::string line = GetDefaultAtomStr(); - XYZ coor = coordCurrRef.Get(p); + XYZ coor = coordCurrRef.Get(d); boxDimRef.UnwrapPBC(coor, b, ref); - if (molRef.kinds[k].isMultiResidue){ - FormatAtom(line, atom, molecule + molRef.kinds[k].intraMoleculeResIDs[p - placementStart], molRef.chain[p], - molRef.kinds[k].atomNames[p - placementStart], molRef.kinds[k].resNames[p - placementStart]); + if (molRef.kinds[k].isMultiResidue) { + FormatAtom(line, atom, + molecule + + molRef.kinds[k].intraMoleculeResIDs[d - dataStart], + molRef.chain[d], molRef.kinds[k].atomNames[d - dataStart], + molRef.kinds[k].resNames[d - dataStart]); } else { - FormatAtom(line, atom, molecule, molRef.chain[p], - molRef.kinds[k].atomNames[p - placementStart], molRef.kinds[k].resNames[p - placementStart]); + FormatAtom(line, atom, molecule, molRef.chain[d], + molRef.kinds[k].atomNames[d - dataStart], + molRef.kinds[k].resNames[d - dataStart]); } - //Fill in particle's stock string with new x, y, z, and occupancy - InsertAtomInLine(line, coor, occupancy::BOX[0], molRef.beta[p]); - //Write finished string out. + // Fill in particle's stock string with new x, y, z, and occupancy + InsertAtomInLine(line, coor, molRef.occ[d], molRef.beta[d]); + // Write finished string out. outRebuildRestart[b].file << line << std::endl; ++atom; } ++molecule; /* To add additional intramolecular residues */ - if (molRef.kinds[k].isMultiResidue){ + if (molRef.kinds[k].isMultiResidue) { molecule += molRef.kinds[k].intraMoleculeResIDs.back(); } /* 0 & 9999 since FormatAtom adds 1 shifting to 1 and 10,000*/ - if(molecule == 9999) + if (molecule == 9999) molecule = 0; } } @@ -405,17 +383,16 @@ void PDBOutput::PrintAtomsRebuildRestart(const uint b) // This function should print a remark for recalculating trajectory // The format is the following: // REMARK GOMC -void PDBOutput::PrintRemark(const uint b, const ulong step, Writer & out) -{ +void PDBOutput::PrintRemark(const uint b, const ulong step, Writer &out) { using namespace pdb_entry::cryst1::field; using namespace pdb_entry; using namespace pdb_entry::remark::field; sstrm::Converter toStr; std::string outStr(pdb_entry::LINE_WIDTH, ' '); - //Tag for remark + // Tag for remark outStr.replace(label::POS.START, label::POS.LENGTH, label::REMARK); - //Tag GOMC + // Tag GOMC outStr.replace(name::POS.START, name::POS.LENGTH, name::STR_GOMC); // Print Frame number @@ -427,6 +404,6 @@ void PDBOutput::PrintRemark(const uint b, const ulong step, Writer & out) toStr.Fixed().Align(stepsNum::ALIGN).Precision(stepsNum::PRECISION); toStr.Replace(outStr, step + 1, stepsNum::POS); - //Write cell line + // Write cell line out.file << outStr << std::endl; } diff --git a/src/PDBOutput.h b/src/PDBOutput.h index aa96191e2..b1726cee6 100644 --- a/src/PDBOutput.h +++ b/src/PDBOutput.h @@ -1,28 +1,25 @@ -/******************************************************************************* -GPU OPTIMIZED MONTE CARLO (GOMC) 2.70 -Copyright (C) 2018 GOMC Group -A copy of the GNU General Public License can be found in the COPYRIGHT.txt -along with this program, also can be found at . -********************************************************************************/ +/****************************************************************************** +GPU OPTIMIZED MONTE CARLO (GOMC) Copyright (C) GOMC Group +A copy of the MIT License can be found in License.txt with this program or at +. +******************************************************************************/ #ifndef PDB_OUTPUT_H #define PDB_OUTPUT_H -#include //for molecule string storage. #include //to store lines of finished data. +#include //for molecule string storage. #include "BasicTypes.h" //For uint - -#include "OutputAbstracts.h" -#include "Molecules.h" +#include "Coordinates.h" #include "MoleculeKind.h" +#include "Molecules.h" +#include "OutputAbstracts.h" +#include "PDBSetup.h" //For atoms class #include "StaticVals.h" -#include "Coordinates.h" #include "Writer.h" -#include "PDBSetup.h" //For atoms class class System; -namespace config_setup -{ +namespace config_setup { struct Output; } class MoveSettings; @@ -30,65 +27,62 @@ class MoleculeLookup; struct PDBOutput : OutputableBase { public: - PDBOutput(System & sys, StaticVals const& statV); + PDBOutput(System &sys, StaticVals const &statV); - ~PDBOutput() - { + ~PDBOutput() { for (uint b = 0; b < BOX_TOTAL; ++b) { outF[b].close(); } } - //PDB does not need to sample on every step, so does nothing. + // PDB does not need to sample on every step, so does nothing. virtual void Sample(const ulong step) {} - virtual void Init(pdb_setup::Atoms const& atoms, - config_setup::Output const& output); + virtual void Init(pdb_setup::Atoms const &atoms, + config_setup::Output const &output); virtual void DoOutput(const ulong step); virtual void DoOutputRestart(const ulong step); + private: std::string GetDefaultAtomStr(); void InitPartVec(); - void SetMolBoxVec(std::vector & mBox); + void SetMolBoxVec(std::vector &mBox); - void PrintCryst1(const uint b, Writer & out); + void PrintCryst1(const uint b, Writer &out); - void PrintAtoms(const uint b, std::vector & mBox); + void PrintAtoms(const uint b, std::vector &mBox); - //NEW_RESTART_CODE + // NEW_RESTART_CODE void DoOutputRebuildRestart(const ulong step); void PrintAtomsRebuildRestart(const uint b); - void PrintCrystRest(const uint b, const ulong step, Writer & out); - void PrintRemark(const uint b, const ulong step, Writer & out); - //NEW_RESTART_CODE + void PrintCrystRest(const uint b, const ulong step, Writer &out); + void PrintRemark(const uint b, const ulong step, Writer &out); + // NEW_RESTART_CODE - void FormatAtom(std::string & line, const uint p, const uint m, - const char chain, std::string const& atomAlias, - std::string const& resName); + void FormatAtom(std::string &line, const uint p, const uint m, + const char chain, std::string const &atomAlias, + std::string const &resName); - void InsertAtomInLine(std::string & line, XYZ const& coor, - std::string const& occ, double const& beta); + template + void InsertAtomInLine(std::string &line, XYZ const &coor, const T &occ, + double const &beta); - void PrintEnd(Writer & out) - { - out.file << "END" << std::endl; - } + void PrintEnd(Writer &out) { out.file << "END" << std::endl; } - double ConvAng(const double t) - { + double ConvAng(const double t) { // M_1_PI is 1/PI return acos(t) * 180.0 * M_1_PI; } - MoveSettings & moveSetRef; - MoleculeLookup & molLookupRef; - BoxDimensions& boxDimRef; - Molecules const& molRef; - Coordinates & coordCurrRef; - COM & comCurrRef; + MoveSettings &moveSetRef; + MoleculeLookup &molLookupRef; + BoxDimensions &boxDimRef; + Molecules const &molRef; + Coordinates &coordCurrRef; + COM &comCurrRef; Writer outF[BOX_TOTAL]; Writer outRebuildRestart[BOX_TOTAL]; diff --git a/src/PDBSetup.cpp b/src/PDBSetup.cpp index 1ecee3504..abf2655de 100644 --- a/src/PDBSetup.cpp +++ b/src/PDBSetup.cpp @@ -1,117 +1,104 @@ -/******************************************************************************* -GPU OPTIMIZED MONTE CARLO (GOMC) 2.70 -Copyright (C) 2018 GOMC Group -A copy of the GNU General Public License can be found in the COPYRIGHT.txt -along with this program, also can be found at . -********************************************************************************/ +/****************************************************************************** +GPU OPTIMIZED MONTE CARLO (GOMC) Copyright (C) GOMC Group +A copy of the MIT License can be found in License.txt with this program or at +. +******************************************************************************/ +#include "PDBSetup.h" //Corresponding header to this body + +#include //for exit + +#include //for function lookup table. +#include // for to_string #include -#include //for function lookup table. -#include "StrLib.h" //for string comparison wrapper -#include "PDBSetup.h" //Corresponding header to this body +#include "ConfigSetup.h" //For restart info #include "FixedWidthReader.h" //For fixed width reader -#include "ConfigSetup.h" //For restart info #include "MoveConst.h" -#include //for exit -#include // for to_string +#include "StrLib.h" //for string comparison wrapper #if BOX_TOTAL == 1 const std::string PDBSetup::pdbAlias[] = {"system PDB coordinate file"}; #else const std::string PDBSetup::pdbAlias[] = {"box 0 PDB coordinate file", - "box 1 PDB coordinate file" - }; + "box 1 PDB coordinate file"}; #endif -namespace pdb_setup -{ -void Remarks::SetRestart(config_setup::RestartSettings const& r ) -{ +namespace pdb_setup { +void Remarks::SetRestart(config_setup::RestartSettings const &r) { restart = r.enable; recalcTrajectory = r.recalcTrajectory; restartFromXSC = r.restartFromXSCFile; restartFromBinary = r.restartFromBinaryCoorFile; - for(uint b = 0; b < BOX_TOTAL; b++) { - if(recalcTrajectory) + for (uint b = 0; b < BOX_TOTAL; b++) { + if (recalcTrajectory) reached[b] = false; else reached[b] = true; } } -void Remarks::Read(FixedWidthReader & pdb) -{ +void Remarks::Read(FixedWidthReader &pdb) { using namespace pdb_entry::remark::field; using namespace pdb_entry::cryst1::field; - if(restart) { - //check if GOMC is taged and read the max dis, rot, vol value + if (restart) { + // check if GOMC is taged and read the max dis, rot, vol value std::string varName; pdb.Get(varName, name::POS) - .Get(disp[currBox], dis::POS) - .Get(rotate[currBox], rot::POS) - .Get(vol[currBox], vol::POS); + .Get(disp[currBox], dis::POS) + .Get(rotate[currBox], rot::POS) + .Get(vol[currBox], vol::POS); CheckGOMC(varName); - } - if(recalcTrajectory) { + if (recalcTrajectory) { std::string varName; pdb.Get(varName, name::POS) - .Get(frameNumber[currBox], frameNum::POS) - .Get(step[currBox], stepsNum::POS); + .Get(frameNumber[currBox], frameNum::POS) + .Get(step[currBox], stepsNum::POS); - if(frameNumber[currBox] == targetFrame[currBox]) + if (frameNumber[currBox] == targetFrame[currBox]) reached[currBox] = true; CheckGOMC(varName); } } -void Remarks::CheckGOMC(std::string const& varName) -{ +void Remarks::CheckGOMC(std::string const &varName) { using namespace pdb_entry::remark::field; if (!str::compare(varName, name::STR_GOMC)) { - std::cerr << "ERROR: " - << "GOMC file's identifying tag " - << "\"REMARK GOMC\" is missing" - << std::endl; + std::cerr << "ERROR: " << "GOMC file's identifying tag " + << "\"REMARK GOMC\" is missing" << std::endl; exit(EXIT_FAILURE); } } -void Remarks::Clear() -{ - frameSteps.clear(); -} +void Remarks::Clear() { frameSteps.clear(); } -void Cryst1::Read(FixedWidthReader & pdb) -{ +void Cryst1::Read(FixedWidthReader &pdb) { XYZ temp; using namespace pdb_entry::cryst1::field; hasVolume[currBox] = true; pdb.Get(temp.x, x::POS) - .Get(temp.y, y::POS) - .Get(temp.z, z::POS) - .Get(cellAngle[currBox][0], ang_alpha::POS) - .Get(cellAngle[currBox][1], ang_beta::POS) - .Get(cellAngle[currBox][2], ang_gamma::POS); + .Get(temp.y, y::POS) + .Get(temp.z, z::POS) + .Get(cellAngle[currBox][0], ang_alpha::POS) + .Get(cellAngle[currBox][1], ang_beta::POS) + .Get(cellAngle[currBox][2], ang_gamma::POS); axis.Set(currBox, temp); } -void Atoms::SetRestart(config_setup::RestartSettings const& r ) -{ +void Atoms::SetRestart(config_setup::RestartSettings const &r) { restart = r.enable; recalcTrajectory = r.recalcTrajectory; } -void Atoms::Assign(std::string const& resName, - const char l_chain, const double l_x, - const double l_y, const double l_z, - const double l_beta) -{ - //box.push_back((bool)(restart?(uint)(l_occ):currBox)); +void Atoms::Assign(std::string const &resName, const char l_chain, + const double l_x, const double l_y, const double l_z, + const double l_beta, const double l_occ) { + // box.push_back((bool)(restart?(uint)(l_occ):currBox)); beta.push_back(l_beta); + occ.push_back(l_occ); box.push_back(currBox); ++numAtomsInBox[currBox]; resNames.push_back(resName); @@ -125,43 +112,84 @@ void Atoms::Assign(std::string const& resName, count++; } -void Atoms::Read(FixedWidthReader & file) -{ +void Atoms::Read(FixedWidthReader &file) { using namespace pdb_entry::atom; char l_chain; uint resNum; std::string resName, atomName; double l_x, l_y, l_z, l_occ, l_beta; file.Get(atomName, field::alias::POS) - .Get(resName, field::res_name::POS) - .Get(resNum, field::res_num::POS) - .Get(l_chain, field::chain::POS).Get(l_x, field::x::POS) - .Get(l_y, field::y::POS).Get(l_z, field::z::POS) - .Get(l_occ, field::occupancy::POS) - .Get(l_beta, field::beta::POS); - if(recalcTrajectory && (uint)l_occ != currBox) { + .Get(resName, field::res_name::POS) + .Get(resNum, field::res_num::POS) + .Get(l_chain, field::chain::POS) + .Get(l_x, field::x::POS) + .Get(l_y, field::y::POS) + .Get(l_z, field::z::POS) + .Get(l_occ, field::occupancy::POS) + .Get(l_beta, field::beta::POS); + if (recalcTrajectory && (uint)l_occ != currBox) { return; } - Assign(resName, l_chain, l_x, l_y, l_z, l_beta); + Assign(resName, l_chain, l_x, l_y, l_z, l_beta, l_occ); } -void Atoms::Clear() -{ +void Atoms::Clear() { chainLetter.clear(); x.clear(); y.clear(); z.clear(); beta.clear(); + occ.clear(); box.clear(); resNames.clear(); count = 0; + for (uint b = 0; b < BOX_TOTAL; b++) { + numAtomsInBox[b] = 0; + } + for (uint b = 0; b < BOX_TOTAL + 1; b++) { + boxAtomOffset[0] = 0; + } +} + +// This method of finding minimum assumes all the box 0 atoms +// will be contiguous in the coordinates array. This isn't +// the case on checkpoint restarts. Since we went out of the +// way to ensure even when box transfers occur, the atoms +// remain in the same original order in the original data structure. +// We therefore can't rely on the molecule lookup to get the start +// and end of the box for the restarted data structures. +// Hence the numberOfAtoms array. + +void Atoms::GetMinMaxAtoms(const uint b) { + int stRange, endRange; + + boxAtomOffset[b + 1] = boxAtomOffset[b] + numAtomsInBox[b]; + + // To prevent segfault, but we still need to set atomOffset + if (numAtomsInBox[b] == 0) + return; + + stRange = boxAtomOffset[b]; + endRange = boxAtomOffset[b + 1]; + + min[b].x = *std::min_element(std::next(x.begin(), stRange), + std::next(x.begin(), endRange)); + min[b].y = *std::min_element(std::next(y.begin(), stRange), + std::next(y.begin(), endRange)); + min[b].z = *std::min_element(std::next(z.begin(), stRange), + std::next(z.begin(), endRange)); + max[b].x = *std::max_element(std::next(x.begin(), stRange), + std::next(x.begin(), endRange)); + max[b].y = *std::max_element(std::next(y.begin(), stRange), + std::next(y.begin(), endRange)); + max[b].z = *std::max_element(std::next(z.begin(), stRange), + std::next(z.begin(), endRange)); } -} //end namespace pdb_setup +} // end namespace pdb_setup -void PDBSetup::Init(config_setup::RestartSettings const& restart, - std::string const*const name, uint frameNum) -{ +void PDBSetup::Init(config_setup::RestartSettings const &restart, + std::string const *const name, uint frameNum) { // Clear the vectors for both atoms and remarks in case Init was called // more than once atoms.Clear(); @@ -178,7 +206,7 @@ void PDBSetup::Init(config_setup::RestartSettings const& restart, cryst.SetBox(b); atoms.SetBox(b); std::string alias; - if(remarks.recalcTrajectory) { + if (remarks.recalcTrajectory) { sstrm::Converter toStr; std::string numStr = ""; toStr << frameNum; @@ -192,17 +220,17 @@ void PDBSetup::Init(config_setup::RestartSettings const& restart, // Open PDB only once and stay there // instead of re-opening it for every frame // refer to issue #131 - if(frameNum == 1) + if (frameNum == 1) pdb[b].open(); while (pdb[b].Read(varName, pdb_entry::label::POS)) { - //If end of frame, and this is the frame we wanted, - //end read on this file + // If end of frame, and this is the frame we wanted, + // end read on this file if (remarks.reached[b] && str::compare(varName, pdb_entry::end::STR)) { break; } - //Call reader function if remarks were reached, + // Call reader function if remarks were reached, // or it is a remark dataKind = dataKinds.find(varName); if (dataKind != dataKinds.end() && @@ -213,7 +241,7 @@ void PDBSetup::Init(config_setup::RestartSettings const& restart, } // If the recalcTrajectory is true and reached was still false // it means we couldn't find a remark and hence have to exit with error - if(!remarks.reached[b] && remarks.recalcTrajectory) { + if (!remarks.reached[b] && remarks.recalcTrajectory) { std::cerr << "Error: Recalculate Trajectory is active..." << std::endl << ".. and couldn't find remark in PDB file!" << std::endl; exit(EXIT_FAILURE); @@ -221,11 +249,11 @@ void PDBSetup::Init(config_setup::RestartSettings const& restart, std::cout.width(40); std::cout << std::left << "Finished reading: "; std::cout << "\t" << name[b] << std::endl; + atoms.GetMinMaxAtoms(b); } } -std::vector PDBSetup::GetFrameSteps(std::string const*const name) -{ +std::vector PDBSetup::GetFrameSteps(std::string const *const name) { std::map::const_iterator dataKind; remarks.SetBox(mv::BOX0); FixedWidthReader pdb(name[mv::BOX0], pdbAlias[mv::BOX0]); @@ -233,7 +261,7 @@ std::vector PDBSetup::GetFrameSteps(std::string const*const name) std::string varName; uint count = 0; while (pdb.Read(varName, pdb_entry::label::POS)) { - if(varName == pdb_entry::label::REMARK) { + if (varName == pdb_entry::label::REMARK) { dataKind = dataKinds.find(varName); dataKind->second->Read(pdb); remarks.frameSteps.push_back(remarks.step[mv::BOX0]); diff --git a/src/PDBSetup.h b/src/PDBSetup.h index ffdf91467..5ed63ee71 100644 --- a/src/PDBSetup.h +++ b/src/PDBSetup.h @@ -1,30 +1,29 @@ -/******************************************************************************* -GPU OPTIMIZED MONTE CARLO (GOMC) 2.70 -Copyright (C) 2018 GOMC Group -A copy of the GNU General Public License can be found in the COPYRIGHT.txt -along with this program, also can be found at . -********************************************************************************/ +/****************************************************************************** +GPU OPTIMIZED MONTE CARLO (GOMC) Copyright (C) GOMC Group +A copy of the MIT License can be found in License.txt with this program or at +. +******************************************************************************/ #ifndef PDB_SETUP_H #define PDB_SETUP_H -#include +#include +#include +#include #include //for function lookup table. +#include -#include "InputAbstracts.h" //For FWReadableBase -#include "BasicTypes.h" //For uint +#include "BasicTypes.h" //For uint #include "EnsemblePreprocessor.h" //For BOX_TOTAL, etc. -#include "PDBConst.h" //For fields positions, etc. -#include "XYZArray.h" //For box dimensions. +#include "InputAbstracts.h" //For FWReadableBase +#include "PDBConst.h" //For fields positions, etc. +#include "XYZArray.h" //For box dimensions. -namespace config_setup -{ +namespace config_setup { struct RestartSettings; } struct FWReadableBase; - -namespace pdb_setup -{ +namespace pdb_setup { struct Remarks : FWReadableBase { uint currBox; double disp[BOX_TOTAL], rotate[BOX_TOTAL], vol[BOX_TOTAL]; @@ -33,99 +32,110 @@ struct Remarks : FWReadableBase { std::vector frameSteps; bool restart, reached[BOX_TOTAL], recalcTrajectory; bool restartFromXSC, restartFromBinary; - Remarks () { + Remarks() { currBox = 0; restart = recalcTrajectory = false; restartFromXSC = restartFromBinary = false; for (int b = 0; b < BOX_TOTAL; b++) { reached[b] = false; frameNumber[b] = targetFrame[b] = 0; - //set to -1, so in Movesetting, we initialize it - disp[b] = rotate[b] = vol[b] = -1.0; + // set to -1, so in Movesetting, we initialize it + disp[b] = rotate[b] = vol[b] = -1.0; step[b] = 0; } } - void SetRestart(config_setup::RestartSettings const& r); - void Read(FixedWidthReader & pdb); - void SetBox(const uint b) - { - currBox = b; - } - void SetFrameNumber(const uint b, const uint frameNum) - { + void SetRestart(config_setup::RestartSettings const &r); + void Read(FixedWidthReader &pdb); + void SetBox(const uint b) { currBox = b; } + void SetFrameNumber(const uint b, const uint frameNum) { targetFrame[b] = frameNum; } void Clear(); private: - void CheckGOMC(std::string const& varName); + void CheckGOMC(std::string const &varName); }; struct Cryst1 : FWReadableBase { - //box dimensions + // box dimensions uint currBox; - bool hasVolume[BOX_TOTAL]; //If reads cellBasis info from PDB - bool hasCellBasis[BOX_TOTAL]; //If reads cellBasis info from XSC + bool hasVolume[BOX_TOTAL]; // If reads cellBasis info from PDB + bool hasCellBasis[BOX_TOTAL]; // If reads cellBasis info from XSC XYZArray axis, cellBasis[BOX_TOTAL]; double cellAngle[BOX_TOTAL][3]; - Cryst1(void) : currBox(0), axis(BOX_TOTAL) - { - for(int b = 0; b < BOX_TOTAL; b++) { + Cryst1(void) : currBox(0), axis(BOX_TOTAL) { + for (int b = 0; b < BOX_TOTAL; b++) { hasCellBasis[b] = false; hasVolume[b] = false; cellBasis[b] = XYZArray(3); } } - void SetBox(const uint b) - { - currBox = b; - } - void Read(FixedWidthReader & pdb); + void SetBox(const uint b) { currBox = b; } + void Read(FixedWidthReader &pdb); }; -class Atoms : public FWReadableBase -{ +class Atoms : public FWReadableBase { public: - //Set the current residue to something other than 1 - Atoms(void) : restart(false), currBox(0), count(0) - { - for (int b = 0; b < BOX_TOTAL; b++) { - numAtomsInBox[b] = 0; - } + // Set the current residue to something other than 1 + Atoms(void) : restart(false), currBox(0), count(0) { + for (int b = 0; b < BOX_TOTAL; b++) { + numAtomsInBox[b] = 0; } - void SetRestart(config_setup::RestartSettings const& r); - void SetBox(const uint b) - { - currBox = b; } - void Assign(std::string const& resName, - const char l_chain, - const double l_x, - const double l_y, - const double l_z, - const double l_beta); - - void Read(FixedWidthReader & file); + void SetRestart(config_setup::RestartSettings const &r); + void SetBox(const uint b) { currBox = b; } + void Assign(std::string const &resName, const char l_chain, const double l_x, + const double l_y, const double l_z, const double l_beta, + const double l_occ); + + void Read(FixedWidthReader &file); void Clear(); + void GetMinMaxAtoms(const uint b); - //private: - //member data - std::vector chainLetter; //chain ids of each atom respectively - std::vector x, y, z; //coordinates of each particle - std::vector beta; //beta value of each molecule + // private: + // member data + std::vector chainLetter; // chain ids of each atom respectively + std::vector x, y, z; // coordinates of each particle + std::vector beta; // beta value of each atom + std::vector occ; // occ value of each atom std::vector box; std::vector resNames; bool restart, firstResInFile, recalcTrajectory; - //CurrRes is used to store res vals, currBox is used to - //determine box either via the file (new) or the occupancy + // CurrRes is used to store res vals, currBox is used to + // determine box either via the file (new) or the occupancy //(restart), count allows overwriting of coordinates during - //second box read (restart only) + // second box read (restart only) uint currBox, count; uint numAtomsInBox[BOX_TOTAL]; // number of atom in each box + // Atom start -inclusive | Atom end - exclusive + // [boxAtomOffset[BOX] | boxAtomOffset[BOX+1]) + uint boxAtomOffset[BOX_TOTAL + 1]; + XYZ min[BOX_TOTAL]; + XYZ max[BOX_TOTAL]; + +private: + friend class cereal::access; + template + void serialize(Archive &ar, const unsigned int version) { + ar & chainLetter; + ar & x; + ar & y; + ar & z; + ar & beta; + ar & occ; + ar & box; + ar & resNames; + ar & restart; + ar & firstResInFile; + ar & recalcTrajectory; + ar & currBox; + ar & count; + ar & numAtomsInBox; + } }; -} +} // namespace pdb_setup struct PDBSetup { pdb_setup::Atoms atoms; @@ -133,13 +143,13 @@ struct PDBSetup { pdb_setup::Remarks remarks; FixedWidthReader pdb[BOX_TOTAL]; PDBSetup(void) : dataKinds(SetReadFunctions()) {} - void Init(config_setup::RestartSettings const& restart, - std::string const*const name, uint frameNumber = 1); - std::vector GetFrameSteps(std::string const*const name); + void Init(config_setup::RestartSettings const &restart, + std::string const *const name, uint frameNumber = 1); + std::vector GetFrameSteps(std::string const *const name); + private: - //Map variable names to functions - std::map SetReadFunctions(void) - { + // Map variable names to functions + std::map SetReadFunctions(void) { std::map funct; funct[pdb_entry::label::REMARK] = &remarks; funct[pdb_entry::label::CRYST1] = &cryst; @@ -149,6 +159,13 @@ struct PDBSetup { } const std::map dataKinds; static const std::string pdbAlias[]; + +private: + friend class cereal::access; + template + void serialize(Archive &ar, const unsigned int version) { + ar & atoms; + } }; #endif /*PDB_SETUP_H*/ diff --git a/src/PRNG.h b/src/PRNG.h index 227cd75ed..90a88edf6 100644 --- a/src/PRNG.h +++ b/src/PRNG.h @@ -1,117 +1,86 @@ - -/******************************************************************************* -GPU OPTIMIZED MONTE CARLO (GOMC) 2.70 -Copyright (C) 2018 GOMC Group -A copy of the GNU General Public License can be found in the COPYRIGHT.txt -along with this program, also can be found at . -********************************************************************************/ +/****************************************************************************** +GPU OPTIMIZED MONTE CARLO (GOMC) Copyright (C) GOMC Group +A copy of the MIT License can be found in License.txt with this program or at +. +******************************************************************************/ #ifndef PRNG_H #define PRNG_H +#include #include #include -#include -#define _USE_MATH_DEFINES -#include -#include "MersenneTwister.h" +#include "BasicTypes.h" +#include "BoxDimensions.h" +#include "BoxDimensionsNonOrth.h" #include "EnsemblePreprocessor.h" +#include "MersenneTwister.h" #include "MoleculeLookup.h" #include "MoveConst.h" -#include "BoxDimensions.h" -#include "BoxDimensionsNonOrth.h" #include "XYZArray.h" -#include -#include -#include -#include "BasicTypes.h" - -//Wrapper class for our random numbers -class PRNG -{ +// Wrapper class for our random numbers +// +// NOTE: gcc is not generating correct code when we call a Mersenne Twister +// function inside a function call. In other words, when the return value is +// used directly as a function parameter. So, many of the functions were +// rewritten to assign the result to a variable. This looks cumbersome, but it +// at least produces correct results. This is the case with some older versions +// of gcc, such as gcc 7.3. It's possible that newer versions of gcc don't have +// this issue, but we need to support older compilers, too, so... +// +class PRNG { public: - PRNG(MoleculeLookup & molLook) : molLookRef(molLook), hasSecondGaussian(false) {} - ~PRNG(void) - { - delete gen; - } + PRNG(MoleculeLookup &molLook) + : molLookRef(molLook), hasSecondGaussian(false) {} + ~PRNG(void) { delete gen; } - void Init(MTRand * prng) - { - gen = prng; - } + void Init(MTRand *prng) { gen = prng; } - //Saves the current state of the PRNG as ./filename - void saveState(const char* filename); + // Saves the current state of the PRNG as ./filename + void saveState(const char *filename); //// // BASIC GENERATION //// - //Standard double generation on [0,1.0] - double operator()() - { - return (*gen)(); - } + // Standard double generation on [0,1.0] + double operator()() { return (*gen)(); } - //Generate a double on a [0,b] - double rand(double const bound) - { - return gen->rand(bound); - } + // Generate a double on [0,bound] + double rand(const double bound) { return gen->rand(bound); } - //Generate a double on a [0,b) - double randExc(double const bound) - { - return gen->randExc(bound); - } + // Generate a double on [0,bound) + double randExc(const double bound) { return gen->randExc(bound); } - //Generate an unsigned int on [0,bound] - uint randInt(const uint bound) - { - return (uint)(gen->randInt(bound)); - } + // Generate an unsigned int on [0,bound] + uint randInt(const uint bound) { return (uint)(gen->randInt(bound)); } - //Generate an unsigned int on [0,bound) - uint randIntExc(const uint bound) - { - return (uint)(gen->randInt(bound - 1)); - } + // Generate an unsigned int on [0,bound) + uint randIntExc(const uint bound) { return (uint)(gen->randInt(bound - 1)); } - //Generates number on (-bound,bound) - double Sym(double bound) - { - return 2 * bound * gen->rand() - bound; - } + // Generates a double on [-bound,bound] + double Sym(const double bound) { return gen->rand(2.0 * bound) - bound; } + + // return between (-bound, bound) + double SymExc(double bound) { return gen->randExc(2.0 * bound) - bound; } ///////////////////////////// // GENERATION FUNCTIONS // ///////////////////////////// - XYZ SymXYZ(double bound) - { - double bound2 = 2 * bound; - return XYZ(gen->rand(bound2) - bound, gen->rand(bound2) - bound, - gen->rand(bound2) - bound); - } - - // return between [-bound, bound] - double SymExc(double bound) - { - return 2 * gen->rand(bound) - bound; + XYZ SymXYZ(const double bound) { + double bound2 = 2.0 * bound; + double x = gen->rand(bound2) - bound; + double y = gen->rand(bound2) - bound; + double z = gen->rand(bound2) - bound; + return XYZ(x, y, z); } - //Used to pick first position of - void FillWithRandom(XYZArray & loc, const uint len, BoxDimensions const& dims, - const uint b) - { + // Used to pick first position of + void FillWithRandom(XYZArray &loc, const uint len, BoxDimensions const &dims, + const uint b) { for (uint i = 0; i < len; ++i) { - // We trip over a gcc compiler optimization bug if we put all three of these - // calls to randExc() in a single function call. Verified for gcc 7.3 and - // gcc 8.6, so better to avoid even if fixed in newer releases. - // loc.Set(i, randExc(dims.axis.x[b]), randExc(dims.axis.y[b]), - // randExc(dims.axis.z[b])); double x = randExc(dims.axis.x[b]); double y = randExc(dims.axis.y[b]); double z = randExc(dims.axis.z[b]); @@ -120,15 +89,7 @@ class PRNG } } - void FillWithRandom(XYZ & loc, BoxDimensions const& dims, - const uint b) - { - // We trip over a gcc compiler optimization bug if we put all three of these - // calls to randExc() in a single function call. At least, we did in the - // version above where a loop is being used. Verified for gcc 7.3 and gcc 8.6, - // so better to avoid even if fixed in newer releases. - // XYZ temp(randExc(dims.axis.x[b]), randExc(dims.axis.y[b]), - // randExc(dims.axis.z[b])); + void FillWithRandom(XYZ &loc, BoxDimensions const &dims, const uint b) { double x = randExc(dims.axis.x[b]); double y = randExc(dims.axis.y[b]); double z = randExc(dims.axis.z[b]); @@ -136,67 +97,63 @@ class PRNG loc = dims.TransformSlant(temp, b); } - void FillWithRandomInCavity(XYZ &loc, XYZ const& cavDim) - { - XYZ temp(SymExc(cavDim.x / 2.0), SymExc(cavDim.y / 2.0), SymExc(cavDim.z / 2.0)); + void FillWithRandomInCavity(XYZ &loc, XYZ const &cavDim) { + double x = Sym(cavDim.x / 2.0); + double y = Sym(cavDim.y / 2.0); + double z = Sym(cavDim.z / 2.0); + XYZ temp(x, y, z); loc = temp; } // generate random coordinate in cavity with dimension of cavDim and center // of cavCenter - void FillWithRandomInCavity(XYZArray &loc, const uint len, XYZ const& cavDim, - XYZ const& cavCenter) - { + void FillWithRandomInCavity(XYZArray &loc, const uint len, XYZ const &cavDim, + XYZ const &cavCenter) { // generate random trial in range of [-cavDim/2, +cavDim/2] for (uint i = 0; i < len; ++i) { - loc.Set(i, SymExc(cavDim.x / 2.0), SymExc(cavDim.y / 2.0), SymExc(cavDim.z / 2.0)); + double x = Sym(cavDim.x / 2.0); + double y = Sym(cavDim.y / 2.0); + double z = Sym(cavDim.z / 2.0); + loc.Set(i, x, y, z); } // Shift by center loc.AddRange(0, len, cavCenter); } - //using UniformRandom algorithm in TransformMatrix.h - XYZ RandomUnitVect() - { - double u2 = gen->rand(); - double u3 = gen->rand(); - u2 *= 2.0 * M_PI; - u3 *= 2.0; - double r = sqrt(u3); - double root = sqrt(2.0 - u3); - XYZ temp(sin(u2) * r * root, cos(u2) * r * root, 1.0 - u3); - return temp; + // using UniformRandom algorithm in TransformMatrix.h + XYZ RandomUnitVect() { + double u2 = gen->rand(2.0 * M_PI); + double u3 = gen->rand(2.0); + double r = std::sqrt(u3); + double root = std::sqrt(2.0 - u3); + XYZ temp(std::sin(u2) * r * root, std::cos(u2) * r * root, 1.0 - u3); + return temp; } - void FillWithRandomOnSphere(XYZArray & loc, const uint len, - const double rAttach, const XYZ& center) - { - //Pick on cos(phi) - this was faster and always uses 2 rand calls + void FillWithRandomOnSphere(XYZArray &loc, const uint len, + const double rAttach, const XYZ ¢er) { + // Pick on cos(phi) - this was faster and always uses 2 rand calls for (uint i = 0; i < len; ++i) { - loc.Set(i, PickOnUnitSphere() * rAttach + center); + XYZ sphere_val = PickOnUnitSphere(); + loc.Set(i, sphere_val * rAttach + center); } } - //Returns a uniformly random point on the unit sphere - XYZ PickOnUnitSphere() - { - //picking phi uniformly will cluster points at poles - //pick u = cos(phi) uniformly instead - double u = gen->rand(2.0); - u -= 1.0; + // Returns a uniformly random point on the unit sphere + XYZ PickOnUnitSphere() { + // picking phi uniformly will cluster points at poles + // pick u = cos(phi) uniformly instead + double u = Sym(1.0); double theta = gen->randExc(2.0 * M_PI); - double rootTerm = sqrt(1.0 - u * u); - return XYZ(rootTerm * cos(theta), rootTerm * sin(theta), u); + double rootTerm = std::sqrt(1.0 - u * u); + return XYZ(rootTerm * std::cos(theta), rootTerm * std::sin(theta), u); } - - //Pick using array of prob. -- used to pick move, weighted selection, etc. - void PickArbDist(uint & pick, double & subDraw, - double const*const w, const double Wt, const uint len) - { + // Pick using array of prob. -- used to pick move, weighted selection, etc. + void PickArbDist(uint &pick, double &subDraw, double const *const w, + const double Wt, const uint len) { double sum = 0.0, prevSum = 0.0, draw = rand(Wt); - pick = 0; - for (; pick < len && sum < draw; ++pick) { + for (pick = 0; pick < len && sum < draw; ++pick) { prevSum = sum; sum += w[pick]; } @@ -205,256 +162,247 @@ class PRNG subDraw = draw - prevSum; } - //Pick an integer in range 0, n given a list of weights, and their sum totalWeight - uint PickWeighted(const double *weights, const uint n, double totalWeight) - { + // Pick an integer in range 0 -- n given a list of weights, and their sum + // totalWeight + uint PickWeighted(const double *weights, const int n, + const double totalWeight) { double draw = rand(totalWeight); double sum = 0.0; - for(uint i = 0; i < n; ++i) { + for (int i = 0; i < n; ++i) { sum += weights[i]; - if(sum >= draw) { + if (sum >= draw) { return i; } } int lastZero = n; - for(uint i = n - 1; i > 0 && !weights[i]; i--) { + for (int i = n - 1; i > 0 && weights[i] == 0.0; --i) { lastZero = i; } lastZero--; - if(std::abs(draw - totalWeight) < 0.001) { + if (std::fabs(draw - totalWeight) < 0.001) { return lastZero; } // If the code gets to here that means the total of all the weights was // more than totalWeight. So let's print out a message and exit the program - std::cerr << "Error: In PRNG::PickWeighted() the total of all weights was" << std::endl; - std::cerr << "more than totalWeight" << std::endl << "Debug info:\n"; - std::cerr << "totalWeight: " << totalWeight << std::endl; - std::cerr << "draw: " << draw << std::endl; - std::cerr << "sum: " << sum << std::endl; + std::cerr << "Error: In PRNG::PickWeighted() the total of all weights is\n"; + std::cerr << "more than totalWeight\nDebug info:\n"; + std::cerr << "totalWeight: " << totalWeight << "\n"; + std::cerr << "draw: " << draw << "\n"; + std::cerr << "sum: " << sum << "\n"; #if GOMC_LIB_MPI - std::cerr << "Error: When conducting replica exchange simulations, this error " << std::endl; - std::cerr << "usually occurs when using Intraswap or Molecular Exchange moves " << std::endl; - std::cerr << "and seeding all simulations with the same seed." << std::endl; + std::cerr + << "Error: When conducting replica exchange simulations, this error\n"; + std::cerr + << "usually occurs when using Intraswap or Molecular Exchange moves\n"; + std::cerr << "and seeding all simulations with the same seed.\n"; #endif exit(EXIT_FAILURE); } - - void PickBox(uint &b, const double subDraw, const double movPerc) const - { - //Calculate "chunk" of move for each box. + void PickBox(uint &b, const double subDraw, const double movPerc) const { + // Calculate "chunk" of move for each box. double boxDiv = movPerc / BOX_TOTAL; - //Which chunk was our draw in... + // Which chunk was our draw in... b = (uint)(subDraw / boxDiv); - //FIXME: Hack to prevent picking invalid boxes, may violate balance + // FIXME: Hack to prevent picking invalid boxes, may violate balance if (b >= BOX_TOTAL) b--; } void PickBox(uint &b, double &subDraw, double &boxDiv, - const double movPerc) const - { - //Calculate "chunk" of move for each box. + const double movPerc) const { + // Calculate "chunk" of move for each box. boxDiv = movPerc / BOX_TOTAL; - //Which chunk was our draw in... + // Which chunk was our draw in... b = (uint)(subDraw / boxDiv); - //clamp if some rand err. - //FIXME: Hack to prevent picking invalid boxes, may violate balance + // clamp if some rand err. + // FIXME: Hack to prevent picking invalid boxes, may violate balance if (b >= BOX_TOTAL) b--; - //Get draw down to box we picked, then calculate the size of - //each molecule kind's chunk. + // Get draw down to box we picked, then calculate the size of + // each molecule kind's chunk. subDraw -= b * boxDiv; } - void PickBool(bool &b, const double subDraw, const double movPerc) const - { - //Calculate "chunk" of move for each box. + void PickBool(bool &b, const double subDraw, const double movPerc) const { + // Calculate "chunk" of move for each box. double boxDiv = movPerc / 2; - //Which chunk was our draw in... + // Which chunk was our draw in... uint bpick = (uint)(subDraw / boxDiv); - //FIXME: Hack to prevent picking invalid boxes, may violate balance + // FIXME: Hack to prevent picking invalid boxes, may violate balance if (bpick >= BOX_TOTAL) bpick--; b = (bpick > 0 ? true : false); } - void SetOtherBox(uint & bDest, const uint bSrc) const - { - //NOTE: assumes only two boxes. + void SetOtherBox(uint &bDest, const uint bSrc) const { + // NOTE: assumes only two boxes. if (bSrc == mv::BOX0) bDest = mv::BOX1; else bDest = mv::BOX0; } - //Function override (1 of 2) - //Pick just a box pair. - void PickBoxPair(uint & bSrc, uint & bDest, - const double subDraw, const double movPerc) - { + // Function override (1 of 2) + // Pick just a box pair. + void PickBoxPair(uint &bSrc, uint &bDest, const double subDraw, + const double movPerc) { PickBox(bSrc, subDraw, movPerc); SetOtherBox(bDest, bSrc); } - //Function override (2 of 2) - //Pick a box pair, plus save leftovers to calculate mol. kind - void PickBoxPair(uint & bSrc, uint & bDest, double & boxDiv, - double & subDraw, const double movPerc) - { + // Function override (2 of 2) + // Pick a box pair, plus save leftovers to calculate mol. kind + void PickBoxPair(uint &bSrc, uint &bDest, double &boxDiv, double &subDraw, + const double movPerc) { PickBox(bSrc, subDraw, boxDiv, movPerc); SetOtherBox(bDest, bSrc); } - //Returns false if none of that kind of molecule in selected box or molecule - //is fixed using tag (beta == 1). - uint PickMol(uint & m, uint & mk, const uint b, - const double subDraw, const double subPerc) - { + // Returns false if none of that kind of molecule in selected box or molecule + // is fixed using tag (beta == 1). + uint PickMol(uint &m, uint &mk, const uint b, const double subDraw, + const double subPerc) { uint rejectState = mv::fail_state::NO_FAIL; uint mkTot = molLookRef.GetNumCanMoveKind(); - if(mkTot == 0) { + if (mkTot == 0) { std::cerr << "Error: All molecules inside the box are fixed!\n"; exit(EXIT_FAILURE); } double molDiv = subPerc / mkTot; - //Which molecule kind chunk are we in? + // Which molecule kind chunk are we in? uint k = (uint)(subDraw / molDiv); - //clamp if some rand err. + // clamp if some rand err. if (k == mkTot) k = mkTot - 1; mk = molLookRef.GetCanMoveKind(k); - //Pick molecule with the help of molecule lookup table. + // Pick molecule with the help of molecule lookup table. if ((molLookRef.NumKindInBox(mk, b) == 0)) { rejectState = mv::fail_state::NO_MOL_OF_KIND_IN_BOX; } else { - //Among the ones of that kind in that box, pick one @ random. - //Molecule with a tag (beta == 1) cannot be selected. + // Among the ones of that kind in that box, pick one @ random. + // Molecule with a tag (beta == 1) cannot be selected. do { uint mOff = randIntExc(molLookRef.NumKindInBox(mk, b)); - //Lookup true index in table. + // Lookup true index in table. m = molLookRef.GetMolNum(mOff, mk, b); - } while(molLookRef.IsFix(m)); + } while (molLookRef.IsFix(m)); } return rejectState; } - //Returns false if none of that kind of molecule in selected box or molecule - //is fixed using tag (beta == 1). - uint PickMol(uint & m, uint & mk, const uint b) - { + // Returns false if none of that kind of molecule in selected box or molecule + // is fixed using tag (beta == 1). + uint PickMol(uint &m, uint &mk, const uint b) { uint rejectState = mv::fail_state::NO_FAIL; uint mkTot = molLookRef.GetNumCanMoveKind(); - if(mkTot == 0) { + if (mkTot == 0) { std::cerr << "Error: All molecules inside the box are fixed!\n"; exit(EXIT_FAILURE); } - //Which molecule kind chunk are we in? + // Which molecule kind chunk are we in? uint k = randIntExc(mkTot); - //clamp if some rand err. + // clamp if some rand err. if (k == mkTot) k = mkTot - 1; mk = molLookRef.GetCanMoveKind(k); - //Pick molecule with the help of molecule lookup table. + // Pick molecule with the help of molecule lookup table. if ((molLookRef.NumKindInBox(mk, b) == 0)) { rejectState = mv::fail_state::NO_MOL_OF_KIND_IN_BOX; } else { - //Among the ones of that kind in that box, pick one @ random. - //Molecule with a tag (beta == 1) cannot be selected. + // Among the ones of that kind in that box, pick one @ random. + // Molecule with a tag (beta == 1) cannot be selected. do { uint mOff = randIntExc(molLookRef.NumKindInBox(mk, b)); - //Lookup true index in table. + // Lookup true index in table. m = molLookRef.GetMolNum(mOff, mk, b); - } while(molLookRef.IsFix(m)); + } while (molLookRef.IsFix(m)); } return rejectState; } - //Returns false if none of that kind of molecule in selected box or molecule - //is fixed using tag (beta >= 1). - uint PickMol2(uint & m, uint & mk, const uint b, - const double subDraw, const double subPerc) - { + // Returns false if none of that kind of molecule in selected box or molecule + // is fixed using tag (beta >= 1). + uint PickMol2(uint &m, uint &mk, const uint b, const double subDraw, + const double subPerc) { uint rejectState = mv::fail_state::NO_FAIL; uint mkTot = molLookRef.GetNumCanSwapKind(); - if(mkTot == 0) { + if (mkTot == 0) { std::cerr << "Error: All molecules inside the box are fixed!\n"; exit(EXIT_FAILURE); } double molDiv = subPerc / mkTot; - //Which molecule kind chunk are we in? + // Which molecule kind chunk are we in? uint k = (uint)(subDraw / molDiv); - //clamp if some rand err. + // clamp if some rand err. if (k == mkTot) k = mkTot - 1; mk = molLookRef.GetCanSwapKind(k); - //Pick molecule with the help of molecule lookup table. + // Pick molecule with the help of molecule lookup table. if ((molLookRef.NumKindInBox(mk, b) == 0)) { rejectState = mv::fail_state::NO_MOL_OF_KIND_IN_BOX; } else { - //Among the ones of that kind in that box, pick one @ random. - //Molecule with a tag (beta == 2 and beta == 1) cannot be selected. + // Among the ones of that kind in that box, pick one @ random. + // Molecule with a tag (beta == 2 and beta == 1) cannot be selected. do { uint mOff = randIntExc(molLookRef.NumKindInBox(mk, b)); - //Lookup true index in table. + // Lookup true index in table. m = molLookRef.GetMolNum(mOff, mk, b); - } while(molLookRef.IsNoSwap(m)); + } while (molLookRef.IsNoSwap(m)); } return rejectState; } // Pick a random molecule of kind mk in box b - uint PickMolIndex(uint &m_idx, const uint mk, const uint b) - { + uint PickMolIndex(uint &m_idx, const uint mk, const uint b) { uint rejectState = mv::fail_state::NO_FAIL; - //Pick molecule with the help of molecule lookup table. + // Pick molecule with the help of molecule lookup table. if ((molLookRef.NumKindInBox(mk, b) == 0)) { rejectState = mv::fail_state::NO_MOL_OF_KIND_IN_BOX; } else { uint mOff, m; - //Among the ones of that kind in that box, pick one @ random. - //Molecule with a tag (beta == 2 and beta == 1) cannot be selected. + // Among the ones of that kind in that box, pick one @ random. + // Molecule with a tag (beta == 2 and beta == 1) cannot be selected. do { mOff = randIntExc(molLookRef.NumKindInBox(mk, b)); - //Lookup true index in table. + // Lookup true index in table. m = molLookRef.GetMolNum(mOff, mk, b); - } while(molLookRef.IsNoSwap(m)); + } while (molLookRef.IsNoSwap(m)); m_idx = m; } return rejectState; } // In MEMC move pick n molecules of kind mk - uint PickMol(const uint mk, uint &mk2, uint &m2, const uint b) - { + uint PickMol(const uint mk, uint &mk2, uint &m2, const uint b) { uint rejectState = mv::fail_state::NO_FAIL; - //Pick molecule with the help of molecule lookup table. + // Pick molecule with the help of molecule lookup table. if ((molLookRef.NumKindInBox(mk, b) == 0)) { rejectState = mv::fail_state::NO_MOL_OF_KIND_IN_BOX; } else { uint mOff, m; - //Among the ones of that kind in that box, pick one @ random. - //Molecule with a tag (beta == 2 and beta == 1) cannot be selected. + // Among the ones of that kind in that box, pick one @ random. + // Molecule with a tag (beta == 2 and beta == 1) cannot be selected. do { mOff = randIntExc(molLookRef.NumKindInBox(mk, b)); - //Lookup true index in table. + // Lookup true index in table. m = molLookRef.GetMolNum(mOff, mk, b); - } while(molLookRef.IsNoSwap(m)); + } while (molLookRef.IsNoSwap(m)); m2 = m; mk2 = mk; } @@ -463,26 +411,25 @@ class PRNG } // In MEMC move pick n molecules of kind mk - uint PickMol(const uint mk, std::vector &mk2, - std::vector &m2, const uint n, const uint b) - { + uint PickMol(const uint mk, std::vector &mk2, std::vector &m2, + const uint n, const uint b) { uint rejectState = mv::fail_state::NO_FAIL; - //Pick molecule with the help of molecule lookup table. + // Pick molecule with the help of molecule lookup table. if ((molLookRef.NumKindInBox(mk, b) == 0)) { rejectState = mv::fail_state::NO_MOL_OF_KIND_IN_BOX; } else if (molLookRef.NumKindInBox(mk, b) < n) { rejectState = mv::fail_state::NO_MOL_OF_KIND_IN_BOX; } else { - for(uint i = 0; i < n; i++) { + for (uint i = 0; i < n; i++) { uint mOff, m; - //Among the ones of that kind in that box, pick one @ random. - //Molecule with a tag (beta == 2 and beta == 1) cannot be selected. + // Among the ones of that kind in that box, pick one @ random. + // Molecule with a tag (beta == 2 and beta == 1) cannot be selected. do { mOff = randIntExc(molLookRef.NumKindInBox(mk, b)); - //Lookup true index in table. + // Lookup true index in table. m = molLookRef.GetMolNum(mOff, mk, b); - } while(molLookRef.IsNoSwap(m) || - std::find(m2.begin(), m2.end(), m) != m2.end()); + } while (molLookRef.IsNoSwap(m) || + std::find(m2.begin(), m2.end(), m) != m2.end()); m2.push_back(m); mk2.push_back(mk); } @@ -492,87 +439,80 @@ class PRNG } // pick a molecule that is not fixed (beta != 1) - uint PickMolAndBoxPair(uint &m, uint &mk, uint & bSrc, uint & bDest, - double subDraw, const double movPerc) - { + uint PickMolAndBoxPair(uint &m, uint &mk, uint &bSrc, uint &bDest, + double subDraw, const double movPerc) { double boxDiv = 0; PickBoxPair(bSrc, bDest, boxDiv, subDraw, movPerc); return PickMol(m, mk, bSrc, subDraw, boxDiv); } // pick a molecule that can be transfer to other box (beta == 0) - uint PickMolAndBoxPair2(uint &m, uint &mk, uint & bSrc, uint & bDest, - double subDraw, const double movPerc) - { + uint PickMolAndBoxPair2(uint &m, uint &mk, uint &bSrc, uint &bDest, + double subDraw, const double movPerc) { double boxDiv = 0; PickBoxPair(bSrc, bDest, boxDiv, subDraw, movPerc); return PickMol2(m, mk, bSrc, subDraw, boxDiv); } - uint PickMolAndBox(uint & m, uint &mk, uint &b, - double subDraw, const double movPerc) - { + uint PickMolAndBox(uint &m, uint &mk, uint &b, double subDraw, + const double movPerc) { double boxDiv = 0; PickBox(b, subDraw, boxDiv, movPerc); return PickMol(m, mk, b, subDraw, boxDiv); } - //draw a uniform distribution with average mean + // draw a uniform distribution with average mean // and standard deviation stdDev - double Gaussian(double mean, double stdDev) - { - if(hasSecondGaussian) { + double Gaussian(double mean, double stdDev) { + if (hasSecondGaussian) { hasSecondGaussian = false; return (mean + secondGaussian * stdDev); } else { double r, v1, v2, factor; do { - v1 = Sym(1.0); - v2 = Sym(1.0); - r = v1*v1 + v2*v2; + v1 = SymExc(1.0); + v2 = SymExc(1.0); + r = v1 * v1 + v2 * v2; } while (r >= 1.0 || r < 1.523e-8); - factor = sqrt(-2.0 * log(r) / r); + factor = std::sqrt(-2.0 * std::log(r) / r); hasSecondGaussian = true; secondGaussian = v1 * factor; return (mean + v2 * factor * stdDev); } } - MTRand * GetGenerator() - { - return gen; - } + MTRand *GetGenerator() { return gen; } + + bool operator==(const PRNG &other) { return (*gen == *other.gen); } private: - MTRand * gen; - MoleculeLookup & molLookRef; + MTRand *gen; + MoleculeLookup &molLookRef; bool hasSecondGaussian; double secondGaussian; }; -//Saves the current state of the PRNG as ./filename -inline void PRNG::saveState(const char* filename) -{ +// Saves the current state of the PRNG as ./filename +inline void PRNG::saveState(const char *filename) { std::ofstream fout; fout.open(filename); - if(!fout.is_open()) { + if (!fout.is_open()) { std::cerr << "Failed to save PRNG state to file: " << filename << '\n'; return; } - MTRand::uint32* saveArray = new MTRand::uint32[MTRand::N + 1]; + MTRand::uint32 *saveArray = new MTRand::uint32[MTRand::N + 1]; gen->save(saveArray); - for(uint i = 0; i < MTRand::N + 1; ++i) { + for (uint i = 0; i < MTRand::N + 1; ++i) { fout << saveArray[i] << '\n'; } fout.close(); delete[] saveArray; - } #endif /*PRNG_H*/ diff --git a/src/PRNGSetup.cpp b/src/PRNGSetup.cpp index b739e1907..7ddf4965b 100644 --- a/src/PRNGSetup.cpp +++ b/src/PRNGSetup.cpp @@ -1,78 +1,70 @@ -/******************************************************************************* -GPU OPTIMIZED MONTE CARLO (GOMC) 2.70 -Copyright (C) 2018 GOMC Group -A copy of the GNU General Public License can be found in the COPYRIGHT.txt -along with this program, also can be found at . -********************************************************************************/ +/****************************************************************************** +GPU OPTIMIZED MONTE CARLO (GOMC) Copyright (C) GOMC Group +A copy of the MIT License can be found in License.txt with this program or at +. +******************************************************************************/ +#include "PRNGSetup.h" //header spec + #include //for exit -#include "Reader.h" //For file I/O -#include "PRNGSetup.h" //header spec #include "ConfigSetup.h" //For restart, gen kind settings -#include "StrLib.h" //for Compare +#include "Reader.h" //For file I/O +#include "StrLib.h" //for Compare -namespace prng_setup -{ +namespace prng_setup { const std::string STEP_STR = "STEP"; -void PRNGInitData::HandleError(std::string const& mode) -{ - std::cerr << "ERROR: Attempt to initialize generator in mode \"" - << mode << "\" failed!" << std::endl << std::endl; +void PRNGInitData::HandleError(std::string const &mode) { + std::cerr << "ERROR: Attempt to initialize generator in mode \"" << mode + << "\" failed!" << std::endl + << std::endl; exit(1); } -//Init from file. -void PRNGInitData::Init(Reader & prngSeed, const ulong resStep) -{ +// Init from file. +void PRNGInitData::Init(Reader &prngSeed, const ulong resStep) { Goto(prngSeed, resStep); Read(prngSeed); prng = new MTRand(); prng->load(loadArray); } -void PRNGInitData::Goto(Reader & prngSeed, const ulong resStep) -{ +void PRNGInitData::Goto(Reader &prngSeed, const ulong resStep) { std::string varName; ulong step; while (prngSeed.Read(varName)) { if (str::compare(varName, STEP_STR)) prngSeed.file >> step; - if (step == resStep) break; + if (step == resStep) + break; } } -void PRNGInitData::Read(Reader & prngSeed) -{ +void PRNGInitData::Read(Reader &prngSeed) { uint temp, i = 0; - //Init seed array. + // Init seed array. loadArray = new MTRand::uint32[MTRand::N + 1]; - //Read seed; + // Read seed; for (; i < MTRand::N; i++) { prngSeed.file >> temp; loadArray[i] = (MTRand::uint32)(temp); } - //Read left + // Read left prngSeed.file >> temp; loadArray[i] = (MTRand::uint32)(temp); } -} +} // namespace prng_setup const std::string PRNGSetup::seedFileAlias = - "Seed file for Mersenne Twister pseudo-random number generator"; + "Seed file for Mersenne Twister pseudo-random number generator"; -void PRNGSetup::Init(config_setup::RestartSettings const& restart, - config_setup::PRNGKind const& genConf, - std::string const& name) -{ +void PRNGSetup::Init(config_setup::RestartSettings const &restart, + config_setup::PRNGKind const &genConf, + std::string const &name) { if (genConf.IsRand()) prngMaker.Init(); else if (genConf.IsSeed()) prngMaker.Init(genConf.seed); - else if (genConf.IsRestart()) { - Reader prngSeedFile(name, seedFileAlias); - prngMaker.Init(prngSeedFile, restart.step); - } if (prngMaker.prng == NULL) prngMaker.HandleError(genConf.kind); diff --git a/src/PRNGSetup.h b/src/PRNGSetup.h index 40207baf8..1d0dfca5b 100644 --- a/src/PRNGSetup.h +++ b/src/PRNGSetup.h @@ -1,70 +1,55 @@ -/******************************************************************************* -GPU OPTIMIZED MONTE CARLO (GOMC) 2.70 -Copyright (C) 2018 GOMC Group -A copy of the GNU General Public License can be found in the COPYRIGHT.txt -along with this program, also can be found at . -********************************************************************************/ +/****************************************************************************** +GPU OPTIMIZED MONTE CARLO (GOMC) Copyright (C) GOMC Group +A copy of the MIT License can be found in License.txt with this program or at +. +******************************************************************************/ #ifndef PRNG_SETUP_H #define PRNG_SETUP_H -#include "MersenneTwister.h" #include "BasicTypes.h" //For uint/ulong +#include "MersenneTwister.h" class Reader; -namespace config_setup -{ +namespace config_setup { struct RestartSettings; struct PRNGKind; -} +} // namespace config_setup -namespace prng_setup -{ +namespace prng_setup { struct PRNGInitData { PRNGInitData() : loadArray(NULL) {} - //WARNING/NOTE: Object is passed off, NOT deleted. - ~PRNGInitData(void) - { - delete[] loadArray; - } + // WARNING/NOTE: Object is passed off, NOT deleted. + ~PRNGInitData(void) { delete[] loadArray; } - //Init from file. - void Init(Reader & prngSeed, const ulong resStep); + // Init from file. + void Init(Reader &prngSeed, const ulong resStep); - //Init from unsigned integer seed. - void Init(const uint seed) - { - prng = new MTRand((MTRand::uint32)(seed)); - } + // Init from unsigned integer seed. + void Init(const uint seed) { prng = new MTRand((MTRand::uint32)(seed)); } - //Init pure random. - void Init(void) - { - prng = new MTRand(); - } + // Init pure random. + void Init(void) { prng = new MTRand(); } - void HandleError(std::string const& mode); + void HandleError(std::string const &mode); + MTRand *prng; - MTRand * prng; private: + // Goto correct step in seed dump file. + void Goto(Reader &prngSeed, const ulong resStep); - //Goto correct step in seed dump file. - void Goto(Reader & prngSeed, const ulong resStep); - - //Read in saved seed; - void Read(Reader & prngSeed); + // Read in saved seed; + void Read(Reader &prngSeed); - MTRand::uint32 * loadArray; + MTRand::uint32 *loadArray; }; -} +} // namespace prng_setup -class PRNGSetup -{ +class PRNGSetup { public: prng_setup::PRNGInitData prngMaker; - void Init(config_setup::RestartSettings const& restart, - config_setup::PRNGKind const& genConf, - std::string const& name); + void Init(config_setup::RestartSettings const &restart, + config_setup::PRNGKind const &genConf, std::string const &name); static const std::string seedFileAlias; }; diff --git a/src/PSFOutput.cpp b/src/PSFOutput.cpp index 90ebf5284..499774326 100644 --- a/src/PSFOutput.cpp +++ b/src/PSFOutput.cpp @@ -1,33 +1,33 @@ -/******************************************************************************* -GPU OPTIMIZED MONTE CARLO (GOMC) 2.70 -Copyright (C) 2018 GOMC Group -A copy of the GNU General Public License can be found in the COPYRIGHT.txt -along with this program, also can be found at . -********************************************************************************/ +/****************************************************************************** +GPU OPTIMIZED MONTE CARLO (GOMC) Copyright (C) GOMC Group +A copy of the MIT License can be found in License.txt with this program or at +. +******************************************************************************/ #include "PSFOutput.h" -#include "Molecules.h" + #include +#include "Molecules.h" + using namespace mol_setup; -namespace -{ -const char* remarkHeader = "!NTITLE"; -const char* atomHeader = "!NATOM"; -const char* bondHeader = "!NBOND: bonds"; -const char* angleHeader = "!NTHETA: angles"; -const char* dihedralHeader = "!NPHI: dihedrals"; -const char* improperHeader = "!NIMPHI: impropers"; -const char* donorHeader = "!NDON: donors"; -const char* acceptorHeader = "!NACC: acceptors"; -const char* excludedHeader = "!NNB"; -const char* groupHeader = "!NGRP"; - -const char* headerFormat = "%8d %s \n"; -//atom ID, segment name, residue ID, residue name, -//atom name, atom type, charge, mass, and an unused 0 -//const char* atomFormat = "%8d%4s%3d%7s%4s%6s%12.6f%14.4f%12d\n"; -const char* atomFormat = "%8d %-5s%-5d%-5s%-5s%-3s%12.6f%14.4f%12d\n"; +namespace { +const char *remarkHeader = "!NTITLE"; +const char *atomHeader = "!NATOM"; +const char *bondHeader = "!NBOND: bonds"; +const char *angleHeader = "!NTHETA: angles"; +const char *dihedralHeader = "!NPHI: dihedrals"; +const char *improperHeader = "!NIMPHI: impropers"; +const char *donorHeader = "!NDON: donors"; +const char *acceptorHeader = "!NACC: acceptors"; +const char *excludedHeader = "!NNB"; +const char *groupHeader = "!NGRP"; + +const char *headerFormat = "%8d %s \n"; +// atom ID, segment name, residue ID, residue name, +// atom name, atom type, charge, mass, and an unused 0 +// const char* atomFormat = "%8d%4s%3d%7s%4s%6s%12.6f%14.4f%12d\n"; +const char *atomFormat = "%8d %-5s%-5d%-5s%-5s%-3s%12.6f%14.4f%12d\n"; const int bondPerLine = 4; const int anglePerLine = 3; @@ -36,17 +36,15 @@ const int impsPerLine = 2; const int donorPerLine = 4; const int acceptorPerLine = 4; -} +} // namespace -PSFOutput::PSFOutput(const Molecules& molecules, const System &sys, - Setup & set) : - molecules(&molecules), molLookRef(sys.molLookup), - molNames(set.mol.molVars.moleculeKindNames), - moleculeSegmentNames(set.mol.molVars.moleculeSegmentNames) -{ +PSFOutput::PSFOutput(const Molecules &molecules, const System &sys, Setup &set) + : molecules(&molecules), molLookRef(sys.molLookup), + molNames(set.mol.molVars.moleculeKindNames), + moleculeSegmentNames(set.mol.molVars.moleculeSegmentNames) { molKinds.resize(set.mol.kindMap.size()); - for(uint i = 0; i < set.mol.molVars.moleculeKindNames.size(); ++i) { - molKinds[i] = set.mol.kindMap[set.mol.molVars.moleculeKindNames[i]]; + for (uint i = 0; i < set.mol.molVars.uniqueMapKeys.size(); ++i) { + molKinds[i] = set.mol.kindMap[set.mol.molVars.uniqueMapKeys[i]]; } outFName = set.config.out.state.files.psf.name; /* To eliminate arithmetic exceptions */ @@ -54,43 +52,40 @@ PSFOutput::PSFOutput(const Molecules& molecules, const System &sys, printOnFirstStep = true; } - -void PSFOutput::Init(pdb_setup::Atoms const& atoms, - config_setup::Output const& output) -{ +void PSFOutput::Init(pdb_setup::Atoms const &atoms, + config_setup::Output const &output) { std::string bStr = "", aliasStr = "", numStr = ""; sstrm::Converter toStr; enableRestOut = output.restart.settings.enable || forceOutput; stepsRestPerOut = output.restart.settings.frequency; if (enableRestOut) { for (uint b = 0; b < BOX_TOTAL; ++b) { - //Get alias string, based on box #. + // Get alias string, based on box #. bStr = "Box "; numStr = ""; toStr << b + 1; toStr >> numStr; aliasStr = "Output PSF file for Box "; aliasStr += numStr; - //NEW_RESTART_COD + // NEW_RESTART_COD outRebuildRestartFName[b] = output.state.files.splitPSF.name[b]; std::string newStrAddOn = "_restart.psf"; - outRebuildRestartFName[b].replace - (outRebuildRestartFName[b].end() - 4, - outRebuildRestartFName[b].end(), - newStrAddOn); + outRebuildRestartFName[b].replace(outRebuildRestartFName[b].end() - 4, + outRebuildRestartFName[b].end(), + newStrAddOn); } } } -void PSFOutput::DoOutputRestart(const ulong step) -{ +void PSFOutput::DoOutputRestart(const ulong step) { GOMC_EVENT_START(1, GomcProfileEvent::PSF_RESTART_OUTPUT); for (uint b = 0; b < BOX_TOTAL; ++b) { - FILE* outfile = fopen(outRebuildRestartFName[b].c_str(), "w"); + FILE *outfile = fopen(outRebuildRestartFName[b].c_str(), "w"); if (outfile == NULL) { - fprintf(stderr, "Error opening PSF output file %s", outRebuildRestartFName[b].c_str()); + fprintf(stderr, "Error opening PSF output file %s", + outRebuildRestartFName[b].c_str()); return; - } + } fprintf(outfile, "PSF\n\n"); CountMoleculesInBoxes(); PrintRemarksInBox(outfile, b); @@ -108,10 +103,10 @@ void PSFOutput::DoOutputRestart(const ulong step) } /* Output (merged_psf) occurs in Constructor only */ -void PSFOutput::DoOutput(const ulong step){ - /* merged psf only prints on first step +void PSFOutput::DoOutput(const ulong step) { + /* merged psf only prints on first step Don't print on Checkpoint restarts */ - if (restartFromCheckpoint || step != startStep) + if (restartFromCheckpoint || step != startStep) return; GOMC_EVENT_START(1, GomcProfileEvent::PSF_MERGED_OUTPUT); @@ -119,10 +114,11 @@ void PSFOutput::DoOutput(const ulong step){ CountMolecules(); std::vector remarks; - //default file remarks + // default file remarks remarks.push_back("Combined PSF produced by GOMC"); - remarks.push_back("Contains Geometry data for molecules in ALL boxes in the system"); - FILE* outfile = fopen(outFName.c_str(), "w"); + remarks.push_back( + "Contains Geometry data for molecules in ALL boxes in the system"); + FILE *outfile = fopen(outFName.c_str(), "w"); if (outfile == NULL) { fprintf(stderr, "Error opening PSF output file %s", outFName.c_str()); return; @@ -140,14 +136,12 @@ void PSFOutput::DoOutput(const ulong step){ PrintNAMDCompliantSuffix(outfile); fclose(outfile); - std::cout << "Printed combined psf to file " - << outFName << '\n'; + std::cout << "Printed combined psf to file " << outFName << '\n'; GOMC_EVENT_STOP(1, GomcProfileEvent::PSF_MERGED_OUTPUT); } -void PSFOutput::CountMolecules() -{ +void PSFOutput::CountMolecules() { totalAngles = 0; totalAtoms = 0; totalBonds = 0; @@ -157,12 +151,13 @@ void PSFOutput::CountMolecules() totalAccs = 0; uint atomT = 0; - for(uint b = 0; b < BOX_TOTAL; b++) { - for(uint k = 0; k < molKinds.size(); ++k) { - // This doesnt work when the molecules are interspersed instead of all of one type then all the other - //const MoleculeKind& molKind = molecules->GetKind(atomT); + for (uint b = 0; b < BOX_TOTAL; b++) { + for (uint k = 0; k < molKinds.size(); ++k) { + // This doesnt work when the molecules are interspersed instead of all of + // one type then all the other + // const MoleculeKind& molKind = molecules->GetKind(atomT); - const MoleculeKind& molKind = molecules->kinds[k]; + const MoleculeKind &molKind = molecules->kinds[k]; totalAtoms += molKind.NumAtoms() * molLookRef.NumKindInBox(k, b); totalBonds += molKind.NumBonds() * molLookRef.NumKindInBox(k, b); @@ -181,11 +176,10 @@ void PSFOutput::CountMolecules() } } -void PSFOutput::CountMoleculesInBoxes() -{ +void PSFOutput::CountMoleculesInBoxes() { uint atomT = 0; - for(uint b = 0; b < BOX_TOTAL; b++) { + for (uint b = 0; b < BOX_TOTAL; b++) { boxAtoms[b] = 0; boxBonds[b] = 0; boxAngles[b] = 0; @@ -196,10 +190,11 @@ void PSFOutput::CountMoleculesInBoxes() boxNNBs[b] = 0; boxGrps[b] = 0; boxCrtrms[b] = 0; - for(uint k = 0; k < molKinds.size(); ++k) { - // This doesnt work when the molecules are interspersed instead of all of one type then all the other - //const MoleculeKind& molKind = molecules->GetKind(atomT); - const MoleculeKind& molKind = molecules->kinds[k]; + for (uint k = 0; k < molKinds.size(); ++k) { + // This doesnt work when the molecules are interspersed instead of all of + // one type then all the other + // const MoleculeKind& molKind = molecules->GetKind(atomT); + const MoleculeKind &molKind = molecules->kinds[k]; boxAtoms[b] += molKind.NumAtoms() * molLookRef.NumKindInBox(k, b); boxBonds[b] += molKind.NumBonds() * molLookRef.NumKindInBox(k, b); @@ -217,21 +212,20 @@ void PSFOutput::CountMoleculesInBoxes() } } -void PSFOutput::PrintPSF(const std::string& filename) const -{ +void PSFOutput::PrintPSF(const std::string &filename) const { GOMC_EVENT_START(1, GomcProfileEvent::PSF_MERGED_OUTPUT); std::vector remarks; - //default file remarks + // default file remarks remarks.push_back("Combined PSF produced by GOMC"); - remarks.push_back("Contains Geometry data for molecules in ALL boxes in the system"); + remarks.push_back( + "Contains Geometry data for molecules in ALL boxes in the system"); PrintPSF(filename, remarks); GOMC_EVENT_STOP(1, GomcProfileEvent::PSF_MERGED_OUTPUT); } -void PSFOutput::PrintPSF(const std::string& filename, - const std::vector& remarks) const -{ - FILE* outfile = fopen(filename.c_str(), "w"); +void PSFOutput::PrintPSF(const std::string &filename, + const std::vector &remarks) const { + FILE *outfile = fopen(filename.c_str(), "w"); if (outfile == NULL) { fprintf(stderr, "Error opening PSF output file %s", filename.c_str()); return; @@ -252,10 +246,10 @@ void PSFOutput::PrintPSF(const std::string& filename, fclose(outfile); } -void PSFOutput::PrintRemarks(FILE* outfile, const std::vector& remarks) const -{ +void PSFOutput::PrintRemarks(FILE *outfile, + const std::vector &remarks) const { fprintf(outfile, headerFormat, remarks.size(), remarkHeader); - for(uint i = 0; i < remarks.size(); ++i) { + for (uint i = 0; i < remarks.size(); ++i) { fprintf(outfile, " REMARKS "); fprintf(outfile, "%s", remarks[i].c_str()); fputc('\n', outfile); @@ -263,119 +257,112 @@ void PSFOutput::PrintRemarks(FILE* outfile, const std::vector& rema fputc('\n', outfile); } -void PSFOutput::PrintAtoms(FILE* outfile) const -{ +void PSFOutput::PrintAtoms(FILE *outfile) const { fprintf(outfile, headerFormat, totalAtoms, atomHeader); - //silly psfs index from 1 + // silly psfs index from 1 uint atomID = 1; uint resID = 1; uint thisKIndex = 0, nAtoms = 0, mI = 0; uint pStart = 0, pEnd = 0; - //Start particle numbering @ 1 - for(uint mol = 0; mol < molecules->count; ++mol) { + // Start particle numbering @ 1 + for (uint mol = 0; mol < molecules->count; ++mol) { // If this isn't checkpoint restarted, then this is thisKIndex = molecules->kIndex[mol]; - nAtoms = molKinds[thisKIndex].atoms.size(); - - for(uint at = 0; at < nAtoms; ++at) { - const Atom* thisAtom = &molKinds[thisKIndex].atoms[at]; - //atom ID, segment name, residue ID, residue name, - //atom name, atom type, charge, mass, and an unused 0 - - if(molKinds[thisKIndex].isMultiResidue){ - fprintf(outfile, atomFormat, atomID, moleculeSegmentNames[mol].c_str(), - resID + molKinds[thisKIndex].intraMoleculeResIDs[at], thisAtom->residue.c_str(), thisAtom->name.c_str(), - thisAtom->type.c_str(), thisAtom->charge, thisAtom->mass, 0); - } else { - fprintf(outfile, atomFormat, atomID, moleculeSegmentNames[mol].c_str(), - resID, thisAtom->residue.c_str(), thisAtom->name.c_str(), - thisAtom->type.c_str(), thisAtom->charge, thisAtom->mass, 0); - } - + nAtoms = molKinds[thisKIndex].atoms.size(); + + for (uint at = 0; at < nAtoms; ++at) { + const Atom *thisAtom = &molKinds[thisKIndex].atoms[at]; + // atom ID, segment name, residue ID, residue name, + // atom name, atom type, charge, mass, and an unused 0 + + if (molKinds[thisKIndex].isMultiResidue) { + fprintf(outfile, atomFormat, atomID, moleculeSegmentNames[mol].c_str(), + resID + molKinds[thisKIndex].intraMoleculeResIDs[at], + thisAtom->residue.c_str(), thisAtom->name.c_str(), + thisAtom->type.c_str(), thisAtom->charge, thisAtom->mass, 0); + } else { + fprintf(outfile, atomFormat, atomID, moleculeSegmentNames[mol].c_str(), + resID, thisAtom->residue.c_str(), thisAtom->name.c_str(), + thisAtom->type.c_str(), thisAtom->charge, thisAtom->mass, 0); + } + ++atomID; } /* This isn't actually residue, it is running count of the number of molecule kinds we have printed */ ++resID; /* To add additional intramolecular residues */ - if (molKinds[thisKIndex].isMultiResidue){ + if (molKinds[thisKIndex].isMultiResidue) { resID += molKinds[thisKIndex].intraMoleculeResIDs.back(); } - if(resID == 10000) + if (resID == 10000) resID = 1; - } fputc('\n', outfile); } -void PSFOutput::PrintBonds(FILE* outfile) const -{ +void PSFOutput::PrintBonds(FILE *outfile) const { fprintf(outfile, headerFormat, totalBonds, bondHeader); uint atomID = 1; uint lineEntry = 0; uint thisKIndex = 0, mI = 0; - for(uint mol = 0; mol < molecules->count; ++mol) { + for (uint mol = 0; mol < molecules->count; ++mol) { // If this isn't checkpoint restarted, then this is thisKIndex = molecules->kIndex[mol]; - const MolKind& thisKind = molKinds[thisKIndex]; - for(uint i = 0; i < thisKind.bonds.size(); ++i) { + const MolKind &thisKind = molKinds[thisKIndex]; + for (uint i = 0; i < thisKind.bonds.size(); ++i) { fprintf(outfile, "%8d%8d", thisKind.bonds[i].a0 + atomID, thisKind.bonds[i].a1 + atomID); ++lineEntry; - if(lineEntry == bondPerLine) { + if (lineEntry == bondPerLine) { lineEntry = 0; fputc('\n', outfile); } } atomID += thisKind.atoms.size(); - } fputs("\n\n", outfile); } -void PSFOutput::PrintAngles(FILE* outfile) const -{ +void PSFOutput::PrintAngles(FILE *outfile) const { fprintf(outfile, headerFormat, totalAngles, angleHeader); uint atomID = 1; uint lineEntry = 0; uint thisKIndex = 0, mI = 0; - for(uint mol = 0; mol < molecules->count; ++mol) { + for (uint mol = 0; mol < molecules->count; ++mol) { // If this isn't checkpoint restarted, then this is // mI = *m; thisKIndex = molecules->kIndex[mol]; - const MolKind& thisKind = molKinds[thisKIndex]; - for(uint i = 0; i < thisKind.angles.size(); ++i) { + const MolKind &thisKind = molKinds[thisKIndex]; + for (uint i = 0; i < thisKind.angles.size(); ++i) { fprintf(outfile, "%8d%8d%8d", thisKind.angles[i].a0 + atomID, - thisKind.angles[i].a1 + atomID, - thisKind.angles[i].a2 + atomID); + thisKind.angles[i].a1 + atomID, thisKind.angles[i].a2 + atomID); ++lineEntry; - if(lineEntry == anglePerLine) { + if (lineEntry == anglePerLine) { lineEntry = 0; fputc('\n', outfile); } } atomID += thisKind.atoms.size(); - } fputs("\n\n", outfile); } -void PSFOutput::PrintDihedrals(FILE* outfile) const -{ +void PSFOutput::PrintDihedrals(FILE *outfile) const { fprintf(outfile, headerFormat, totalDihs, dihedralHeader); uint atomID = 1; uint lineEntry = 0; uint thisKIndex = 0, mI = 0; - for(uint mol = 0; mol < molecules->count; ++mol) { + for (uint mol = 0; mol < molecules->count; ++mol) { thisKIndex = molecules->kIndex[mol]; - const MolKind& thisKind = molKinds[thisKIndex]; - for(uint i = 0; i < thisKind.dihedrals.size(); ++i) { + const MolKind &thisKind = molKinds[thisKIndex]; + for (uint i = 0; i < thisKind.dihedrals.size(); ++i) { fprintf(outfile, "%8d%8d%8d%8d", thisKind.dihedrals[i].a0 + atomID, thisKind.dihedrals[i].a1 + atomID, thisKind.dihedrals[i].a2 + atomID, thisKind.dihedrals[i].a3 + atomID); ++lineEntry; - if(lineEntry == dihPerLine) { + if (lineEntry == dihPerLine) { lineEntry = 0; fputc('\n', outfile); } @@ -385,22 +372,21 @@ void PSFOutput::PrintDihedrals(FILE* outfile) const fputs("\n\n", outfile); } -void PSFOutput::PrintImpropers(FILE* outfile) const -{ +void PSFOutput::PrintImpropers(FILE *outfile) const { fprintf(outfile, headerFormat, totalImps, improperHeader); uint atomID = 1; uint lineEntry = 0; uint thisKIndex = 0, mI = 0; - for(uint mol = 0; mol < molecules->count; ++mol) { + for (uint mol = 0; mol < molecules->count; ++mol) { thisKIndex = molecules->kIndex[mol]; - const MolKind& thisKind = molKinds[thisKIndex]; - for(uint i = 0; i < thisKind.impropers.size(); ++i) { + const MolKind &thisKind = molKinds[thisKIndex]; + for (uint i = 0; i < thisKind.impropers.size(); ++i) { fprintf(outfile, "%8d%8d%8d%8d", thisKind.impropers[i].a0 + atomID, thisKind.impropers[i].a1 + atomID, thisKind.impropers[i].a2 + atomID, thisKind.impropers[i].a3 + atomID); ++lineEntry; - if(lineEntry == impsPerLine) { + if (lineEntry == impsPerLine) { lineEntry = 0; fputc('\n', outfile); } @@ -410,250 +396,251 @@ void PSFOutput::PrintImpropers(FILE* outfile) const fputs("\n\n", outfile); } - -void PSFOutput::PrintDonors(FILE* outfile) const -{ +void PSFOutput::PrintDonors(FILE *outfile) const { fprintf(outfile, headerFormat, totalDons, donorHeader); uint atomID = 1; uint lineEntry = 0; uint thisKIndex = 0, mI = 0; - for(uint mol = 0; mol < molecules->count; ++mol) { + for (uint mol = 0; mol < molecules->count; ++mol) { // If this isn't checkpoint restarted, then this is thisKIndex = molecules->kIndex[mol]; - const MolKind& thisKind = molKinds[thisKIndex]; - for(uint i = 0; i < thisKind.donors.size(); ++i) { + const MolKind &thisKind = molKinds[thisKIndex]; + for (uint i = 0; i < thisKind.donors.size(); ++i) { fprintf(outfile, "%8d%8d", thisKind.donors[i].a0 + atomID, thisKind.donors[i].a1 + atomID); ++lineEntry; - if(lineEntry == donorPerLine) { + if (lineEntry == donorPerLine) { lineEntry = 0; fputc('\n', outfile); } } atomID += thisKind.atoms.size(); - } fputs("\n\n", outfile); } - -void PSFOutput::PrintAcceptors(FILE* outfile) const -{ +void PSFOutput::PrintAcceptors(FILE *outfile) const { fprintf(outfile, headerFormat, totalAccs, acceptorHeader); uint atomID = 1; uint lineEntry = 0; uint thisKIndex = 0, mI = 0; - for(uint mol = 0; mol < molecules->count; ++mol) { + for (uint mol = 0; mol < molecules->count; ++mol) { // If this isn't checkpoint restarted, then this is thisKIndex = molecules->kIndex[mol]; - const MolKind& thisKind = molKinds[thisKIndex]; - for(uint i = 0; i < thisKind.acceptors.size(); ++i) { + const MolKind &thisKind = molKinds[thisKIndex]; + for (uint i = 0; i < thisKind.acceptors.size(); ++i) { fprintf(outfile, "%8d%8d", thisKind.acceptors[i].a0 + atomID, thisKind.acceptors[i].a1 + atomID); ++lineEntry; - if(lineEntry == acceptorPerLine) { + if (lineEntry == acceptorPerLine) { lineEntry = 0; fputc('\n', outfile); } } atomID += thisKind.atoms.size(); - } fputs("\n\n", outfile); } - void PSFOutput::PrintNAMDCompliantSuffix(FILE* outfile) const { - //fprintf(outfile, headerFormat, 0, improperHeader); - //fputs("\n\n", outfile); - //fprintf(outfile, headerFormat, 0, donorHeader); - //fputs("\n\n", outfile); - //fprintf(outfile, headerFormat, 0, acceptorHeader); - //fputs("\n\n", outfile); - fprintf(outfile, headerFormat, 0, excludedHeader); - fputs("\n\n", outfile); - fprintf(outfile, headerFormat, 0, groupHeader); - } +void PSFOutput::PrintNAMDCompliantSuffix(FILE *outfile) const { + // fprintf(outfile, headerFormat, 0, improperHeader); + // fputs("\n\n", outfile); + // fprintf(outfile, headerFormat, 0, donorHeader); + // fputs("\n\n", outfile); + // fprintf(outfile, headerFormat, 0, acceptorHeader); + // fputs("\n\n", outfile); + fprintf(outfile, headerFormat, 0, excludedHeader); + fputs("\n\n", outfile); + fprintf(outfile, headerFormat, 0, groupHeader); +} - void PSFOutput::PrintRemarksInBox(FILE* outfile, uint b) const { - std::vector remarks; - std::string boxSpecific; - //default file remarks - remarks.push_back("Restart PSF produced by GOMC"); - boxSpecific = std::string("Contains Geometry data for molecules in Box " + std::to_string(b)); - remarks.push_back(boxSpecific); - PrintRemarks(outfile, remarks); - } - void PSFOutput::PrintAtomsInBox(FILE* outfile, uint b) const { - fprintf(outfile, headerFormat, boxAtoms[b], atomHeader); - //silly psfs index from 1 - uint atomID = 1; - uint resID = 1; - for( MoleculeLookup::box_iterator thisMol = molLookRef.BoxBegin(b); thisMol != molLookRef.BoxEnd(b); thisMol++){ - uint thisKind = molecules->kIndex[*thisMol]; - uint nAtoms = molKinds[thisKind].atoms.size(); - - for(uint at = 0; at < nAtoms; ++at) { - const Atom* thisAtom = &molKinds[thisKind].atoms[at]; - //atom ID, segment name, residue ID, residue name, - //atom name, atom type, charge, mass, and an unused 0 - - if(molKinds[thisKind].isMultiResidue){ - fprintf(outfile, atomFormat, atomID, - moleculeSegmentNames[*thisMol].c_str(), - resID + molKinds[thisKind].intraMoleculeResIDs[at], - thisAtom->residue.c_str(), thisAtom->name.c_str(), - thisAtom->type.c_str(), thisAtom->charge, thisAtom->mass, 0); - } else { - fprintf(outfile, atomFormat, atomID, - moleculeSegmentNames[*thisMol].c_str(), - resID, thisAtom->residue.c_str(), thisAtom->name.c_str(), - thisAtom->type.c_str(), thisAtom->charge, thisAtom->mass, 0); - } - ++atomID; - } - ++resID; - /* To add additional intramolecular residues */ - if (molKinds[thisKind].isMultiResidue){ - resID += molKinds[thisKind].intraMoleculeResIDs.back(); +void PSFOutput::PrintRemarksInBox(FILE *outfile, uint b) const { + std::vector remarks; + std::string boxSpecific; + // default file remarks + remarks.push_back("Restart PSF produced by GOMC"); + boxSpecific = std::string("Contains Geometry data for molecules in Box " + + std::to_string(b)); + remarks.push_back(boxSpecific); + PrintRemarks(outfile, remarks); +} +void PSFOutput::PrintAtomsInBox(FILE *outfile, uint b) const { + fprintf(outfile, headerFormat, boxAtoms[b], atomHeader); + // silly psfs index from 1 + uint atomID = 1; + uint resID = 1; + for (MoleculeLookup::box_iterator thisMol = molLookRef.BoxBegin(b); + thisMol != molLookRef.BoxEnd(b); thisMol++) { + uint thisKind = molecules->kIndex[*thisMol]; + uint nAtoms = molKinds[thisKind].atoms.size(); + + for (uint at = 0; at < nAtoms; ++at) { + const Atom *thisAtom = &molKinds[thisKind].atoms[at]; + // atom ID, segment name, residue ID, residue name, + // atom name, atom type, charge, mass, and an unused 0 + + if (molKinds[thisKind].isMultiResidue) { + fprintf(outfile, atomFormat, atomID, + moleculeSegmentNames[*thisMol].c_str(), + resID + molKinds[thisKind].intraMoleculeResIDs[at], + thisAtom->residue.c_str(), thisAtom->name.c_str(), + thisAtom->type.c_str(), thisAtom->charge, thisAtom->mass, 0); + } else { + fprintf(outfile, atomFormat, atomID, + moleculeSegmentNames[*thisMol].c_str(), resID, + thisAtom->residue.c_str(), thisAtom->name.c_str(), + thisAtom->type.c_str(), thisAtom->charge, thisAtom->mass, 0); } + ++atomID; + } + ++resID; + /* To add additional intramolecular residues */ + if (molKinds[thisKind].isMultiResidue) { + resID += molKinds[thisKind].intraMoleculeResIDs.back(); + } // ??? - if(resID == 10000) - resID = 1; - } - fputc('\n', outfile); + if (resID == 10000) + resID = 1; } - void PSFOutput::PrintBondsInBox(FILE* outfile, uint b) const { - fprintf(outfile, headerFormat, boxBonds[b], bondHeader); - uint atomID = 1; - uint lineEntry = 0; - for( MoleculeLookup::box_iterator thisMol = molLookRef.BoxBegin(b); thisMol != molLookRef.BoxEnd(b); thisMol++){ - const MolKind& thisKind = molKinds[molecules->kIndex[*thisMol]]; - for(uint i = 0; i < thisKind.bonds.size(); ++i) { - fprintf(outfile, "%8d%8d", thisKind.bonds[i].a0 + atomID, - thisKind.bonds[i].a1 + atomID); - ++lineEntry; - if(lineEntry == bondPerLine) { - lineEntry = 0; - fputc('\n', outfile); - } + fputc('\n', outfile); +} +void PSFOutput::PrintBondsInBox(FILE *outfile, uint b) const { + fprintf(outfile, headerFormat, boxBonds[b], bondHeader); + uint atomID = 1; + uint lineEntry = 0; + for (MoleculeLookup::box_iterator thisMol = molLookRef.BoxBegin(b); + thisMol != molLookRef.BoxEnd(b); thisMol++) { + const MolKind &thisKind = molKinds[molecules->kIndex[*thisMol]]; + for (uint i = 0; i < thisKind.bonds.size(); ++i) { + fprintf(outfile, "%8d%8d", thisKind.bonds[i].a0 + atomID, + thisKind.bonds[i].a1 + atomID); + ++lineEntry; + if (lineEntry == bondPerLine) { + lineEntry = 0; + fputc('\n', outfile); } - atomID += thisKind.atoms.size(); } - fputs("\n\n", outfile); + atomID += thisKind.atoms.size(); } - void PSFOutput::PrintAnglesInBox(FILE* outfile, uint b) const { - fprintf(outfile, headerFormat, boxAngles[b], angleHeader); - uint atomID = 1; - uint lineEntry = 0; - for( MoleculeLookup::box_iterator thisMol = molLookRef.BoxBegin(b); thisMol != molLookRef.BoxEnd(b); thisMol++){ - const MolKind& thisKind = molKinds[molecules->kIndex[*thisMol]]; - for(uint i = 0; i < thisKind.angles.size(); ++i) { - fprintf(outfile, "%8d%8d%8d", thisKind.angles[i].a0 + atomID, - thisKind.angles[i].a1 + atomID, - thisKind.angles[i].a2 + atomID); - ++lineEntry; - if(lineEntry == anglePerLine) { - lineEntry = 0; - fputc('\n', outfile); - } + fputs("\n\n", outfile); +} +void PSFOutput::PrintAnglesInBox(FILE *outfile, uint b) const { + fprintf(outfile, headerFormat, boxAngles[b], angleHeader); + uint atomID = 1; + uint lineEntry = 0; + for (MoleculeLookup::box_iterator thisMol = molLookRef.BoxBegin(b); + thisMol != molLookRef.BoxEnd(b); thisMol++) { + const MolKind &thisKind = molKinds[molecules->kIndex[*thisMol]]; + for (uint i = 0; i < thisKind.angles.size(); ++i) { + fprintf(outfile, "%8d%8d%8d", thisKind.angles[i].a0 + atomID, + thisKind.angles[i].a1 + atomID, thisKind.angles[i].a2 + atomID); + ++lineEntry; + if (lineEntry == anglePerLine) { + lineEntry = 0; + fputc('\n', outfile); } - atomID += thisKind.atoms.size(); } - fputs("\n\n", outfile); + atomID += thisKind.atoms.size(); } - void PSFOutput::PrintDihedralsInBox(FILE* outfile, uint b) const { - fprintf(outfile, headerFormat, boxDihs[b], dihedralHeader); - uint atomID = 1; - uint lineEntry = 0; - for( MoleculeLookup::box_iterator thisMol = molLookRef.BoxBegin(b); thisMol != molLookRef.BoxEnd(b); thisMol++){ - const MolKind& thisKind = molKinds[molecules->kIndex[*thisMol]]; - for(uint i = 0; i < thisKind.dihedrals.size(); ++i) { - fprintf(outfile, "%8d%8d%8d%8d", thisKind.dihedrals[i].a0 + atomID, - thisKind.dihedrals[i].a1 + atomID, - thisKind.dihedrals[i].a2 + atomID, - thisKind.dihedrals[i].a3 + atomID); - ++lineEntry; - if(lineEntry == dihPerLine) { - lineEntry = 0; - fputc('\n', outfile); - } + fputs("\n\n", outfile); +} +void PSFOutput::PrintDihedralsInBox(FILE *outfile, uint b) const { + fprintf(outfile, headerFormat, boxDihs[b], dihedralHeader); + uint atomID = 1; + uint lineEntry = 0; + for (MoleculeLookup::box_iterator thisMol = molLookRef.BoxBegin(b); + thisMol != molLookRef.BoxEnd(b); thisMol++) { + const MolKind &thisKind = molKinds[molecules->kIndex[*thisMol]]; + for (uint i = 0; i < thisKind.dihedrals.size(); ++i) { + fprintf(outfile, "%8d%8d%8d%8d", thisKind.dihedrals[i].a0 + atomID, + thisKind.dihedrals[i].a1 + atomID, + thisKind.dihedrals[i].a2 + atomID, + thisKind.dihedrals[i].a3 + atomID); + ++lineEntry; + if (lineEntry == dihPerLine) { + lineEntry = 0; + fputc('\n', outfile); } - atomID += thisKind.atoms.size(); } - fputs("\n\n", outfile); + atomID += thisKind.atoms.size(); } + fputs("\n\n", outfile); +} - void PSFOutput::PrintImpropersInBox(FILE* outfile, uint b) const { - fprintf(outfile, headerFormat, boxImps[b], improperHeader); - uint atomID = 1; - uint lineEntry = 0; - for( MoleculeLookup::box_iterator thisMol = molLookRef.BoxBegin(b); thisMol != molLookRef.BoxEnd(b); thisMol++){ - const MolKind& thisKind = molKinds[molecules->kIndex[*thisMol]]; - for(uint i = 0; i < thisKind.impropers.size(); ++i) { - fprintf(outfile, "%8d%8d%8d%8d", thisKind.impropers[i].a0 + atomID, - thisKind.impropers[i].a1 + atomID, - thisKind.impropers[i].a2 + atomID, - thisKind.impropers[i].a3 + atomID); - ++lineEntry; - if(lineEntry == impsPerLine) { - lineEntry = 0; - fputc('\n', outfile); - } +void PSFOutput::PrintImpropersInBox(FILE *outfile, uint b) const { + fprintf(outfile, headerFormat, boxImps[b], improperHeader); + uint atomID = 1; + uint lineEntry = 0; + for (MoleculeLookup::box_iterator thisMol = molLookRef.BoxBegin(b); + thisMol != molLookRef.BoxEnd(b); thisMol++) { + const MolKind &thisKind = molKinds[molecules->kIndex[*thisMol]]; + for (uint i = 0; i < thisKind.impropers.size(); ++i) { + fprintf(outfile, "%8d%8d%8d%8d", thisKind.impropers[i].a0 + atomID, + thisKind.impropers[i].a1 + atomID, + thisKind.impropers[i].a2 + atomID, + thisKind.impropers[i].a3 + atomID); + ++lineEntry; + if (lineEntry == impsPerLine) { + lineEntry = 0; + fputc('\n', outfile); } - atomID += thisKind.atoms.size(); } - fputs("\n\n", outfile); + atomID += thisKind.atoms.size(); } + fputs("\n\n", outfile); +} - void PSFOutput::PrintDonorsInBox(FILE* outfile, uint b) const { - fprintf(outfile, headerFormat, boxDons[b], donorHeader); - uint atomID = 1; - uint lineEntry = 0; - for( MoleculeLookup::box_iterator thisMol = molLookRef.BoxBegin(b); thisMol != molLookRef.BoxEnd(b); thisMol++){ - const MolKind& thisKind = molKinds[molecules->kIndex[*thisMol]]; - for(uint i = 0; i < thisKind.donors.size(); ++i) { - fprintf(outfile, "%8d%8d", thisKind.donors[i].a0 + atomID, - thisKind.donors[i].a1 + atomID); - ++lineEntry; - if(lineEntry == donorPerLine) { - lineEntry = 0; - fputc('\n', outfile); - } +void PSFOutput::PrintDonorsInBox(FILE *outfile, uint b) const { + fprintf(outfile, headerFormat, boxDons[b], donorHeader); + uint atomID = 1; + uint lineEntry = 0; + for (MoleculeLookup::box_iterator thisMol = molLookRef.BoxBegin(b); + thisMol != molLookRef.BoxEnd(b); thisMol++) { + const MolKind &thisKind = molKinds[molecules->kIndex[*thisMol]]; + for (uint i = 0; i < thisKind.donors.size(); ++i) { + fprintf(outfile, "%8d%8d", thisKind.donors[i].a0 + atomID, + thisKind.donors[i].a1 + atomID); + ++lineEntry; + if (lineEntry == donorPerLine) { + lineEntry = 0; + fputc('\n', outfile); } - atomID += thisKind.atoms.size(); } - fputs("\n\n", outfile); + atomID += thisKind.atoms.size(); } + fputs("\n\n", outfile); +} - void PSFOutput::PrintAcceptorsInBox(FILE* outfile, uint b) const { - fprintf(outfile, headerFormat, boxAccs[b], acceptorHeader); - uint atomID = 1; - uint lineEntry = 0; - for( MoleculeLookup::box_iterator thisMol = molLookRef.BoxBegin(b); thisMol != molLookRef.BoxEnd(b); thisMol++){ - const MolKind& thisKind = molKinds[molecules->kIndex[*thisMol]]; - for(uint i = 0; i < thisKind.acceptors.size(); ++i) { - fprintf(outfile, "%8d%8d", thisKind.acceptors[i].a0 + atomID, - thisKind.acceptors[i].a1 + atomID); - ++lineEntry; - if(lineEntry == acceptorPerLine) { - lineEntry = 0; - fputc('\n', outfile); - } +void PSFOutput::PrintAcceptorsInBox(FILE *outfile, uint b) const { + fprintf(outfile, headerFormat, boxAccs[b], acceptorHeader); + uint atomID = 1; + uint lineEntry = 0; + for (MoleculeLookup::box_iterator thisMol = molLookRef.BoxBegin(b); + thisMol != molLookRef.BoxEnd(b); thisMol++) { + const MolKind &thisKind = molKinds[molecules->kIndex[*thisMol]]; + for (uint i = 0; i < thisKind.acceptors.size(); ++i) { + fprintf(outfile, "%8d%8d", thisKind.acceptors[i].a0 + atomID, + thisKind.acceptors[i].a1 + atomID); + ++lineEntry; + if (lineEntry == acceptorPerLine) { + lineEntry = 0; + fputc('\n', outfile); } - atomID += thisKind.atoms.size(); } - fputs("\n\n", outfile); + atomID += thisKind.atoms.size(); } + fputs("\n\n", outfile); +} - void PSFOutput::PrintNAMDCompliantSuffixInBox(FILE* outfile) const { - //fprintf(outfile, headerFormat, 0, improperHeader); - //fputs("\n\n", outfile); - //fprintf(outfile, headerFormat, 0, donorHeader); - //fputs("\n\n", outfile); - //fprintf(outfile, headerFormat, 0, acceptorHeader); - //fputs("\n\n", outfile); - fprintf(outfile, headerFormat, 0, excludedHeader); - fputs("\n\n", outfile); - fprintf(outfile, headerFormat, 0, groupHeader); - } +void PSFOutput::PrintNAMDCompliantSuffixInBox(FILE *outfile) const { + // fprintf(outfile, headerFormat, 0, improperHeader); + // fputs("\n\n", outfile); + // fprintf(outfile, headerFormat, 0, donorHeader); + // fputs("\n\n", outfile); + // fprintf(outfile, headerFormat, 0, acceptorHeader); + // fputs("\n\n", outfile); + fprintf(outfile, headerFormat, 0, excludedHeader); + fputs("\n\n", outfile); + fprintf(outfile, headerFormat, 0, groupHeader); +} diff --git a/src/PSFOutput.h b/src/PSFOutput.h index ad83f2f2b..15667663c 100644 --- a/src/PSFOutput.h +++ b/src/PSFOutput.h @@ -1,48 +1,47 @@ -/******************************************************************************* -GPU OPTIMIZED MONTE CARLO (GOMC) 2.70 -Copyright (C) 2018 GOMC Group -A copy of the GNU General Public License can be found in the COPYRIGHT.txt -along with this program, also can be found at . -********************************************************************************/ -#ifndef PSFOUTPUT_H -#define PSFOUTPUT_H +/****************************************************************************** +GPU OPTIMIZED MONTE CARLO (GOMC) Copyright (C) GOMC Group +A copy of the MIT License can be found in License.txt with this program or at +. +******************************************************************************/ +#ifndef PSF_OUTPUT_H +#define PSF_OUTPUT_H -#include #include +#include +#include "AlphaNum.h" #include "BasicTypes.h" #include "MolSetup.h" -#include "System.h" #include "MoleculeLookup.h" #include "OutputAbstracts.h" +#include "System.h" #include "Writer.h" -#include "AlphaNum.h" class Molecules; class PSFOutput : public OutputableBase { - public: - PSFOutput(const Molecules& molecules, const System &sys, - Setup & set); + PSFOutput(const Molecules &molecules, const System &sys, Setup &set); - //Output PSF file to filename using default remarks - void PrintPSF(const std::string& filename) const; + // Output PSF file to filename using default remarks + void PrintPSF(const std::string &filename) const; - //Output PSF file to filename, specifying remarks - void PrintPSF(const std::string& filename, const std::vector& remarks) const; + // Output PSF file to filename, specifying remarks + void PrintPSF(const std::string &filename, + const std::vector &remarks) const; - //PSF does not need to sample on every step, so does nothing. + // PSF does not need to sample on every step, so does nothing. virtual void Sample(const ulong step) {} - virtual void Init(pdb_setup::Atoms const& atoms, config_setup::Output const& output); + virtual void Init(pdb_setup::Atoms const &atoms, + config_setup::Output const &output); virtual void DoOutput(const ulong step); virtual void DoOutputRestart(const ulong step); private: - const Molecules* molecules; - const MoleculeLookup & molLookRef; + const Molecules *molecules; + const MoleculeLookup &molLookRef; std::vector molKinds; std::vector molNames; uint totalAtoms; @@ -67,40 +66,41 @@ class PSFOutput : public OutputableBase { uint boxGrps[BOX_TOTAL]; uint boxCrtrms[BOX_TOTAL]; - void PrintRemarks(FILE* outfile, const std::vector& remarks) const; - void PrintAtoms(FILE* outfile) const; - void PrintBonds(FILE* outfile) const; - void PrintAngles(FILE* outfile) const; - void PrintDihedrals(FILE* outfile) const; - void PrintImpropers(FILE* outfile) const; - void PrintDonors(FILE* outfile) const; - void PrintAcceptors(FILE* outfile) const; - void PrintExplicitNonbondedExclusions(FILE* outfile) const; - void PrintGroups(FILE* outfile) const; - void PrintCrossTerms(FILE* outfile) const; - - void PrintRemarksInBox(FILE* outfile, uint b) const; - void PrintAtomsInBox(FILE* outfile, uint b) const; - void PrintBondsInBox(FILE* outfile, uint b) const; - void PrintAnglesInBox(FILE* outfile, uint b) const; - void PrintDihedralsInBox(FILE* outfile, uint b) const; - void PrintImpropersInBox(FILE* outfile, uint b) const; - void PrintDonorsInBox(FILE* outfile, uint b) const; - void PrintAcceptorsInBox(FILE* outfile, uint b) const; - void PrintExplicitNonbondedExclusionsInBox(FILE* outfile, uint b) const; - void PrintGroupsInBox(FILE* outfile, uint b) const; - void PrintCrossTermsInBox(FILE* outfile, uint b) const; - - void PrintNAMDCompliantSuffix(FILE* outfile) const; - void PrintNAMDCompliantSuffixInBox(FILE* outfile) const; + void PrintRemarks(FILE *outfile, + const std::vector &remarks) const; + void PrintAtoms(FILE *outfile) const; + void PrintBonds(FILE *outfile) const; + void PrintAngles(FILE *outfile) const; + void PrintDihedrals(FILE *outfile) const; + void PrintImpropers(FILE *outfile) const; + void PrintDonors(FILE *outfile) const; + void PrintAcceptors(FILE *outfile) const; + void PrintExplicitNonbondedExclusions(FILE *outfile) const; + void PrintGroups(FILE *outfile) const; + void PrintCrossTerms(FILE *outfile) const; + + void PrintRemarksInBox(FILE *outfile, uint b) const; + void PrintAtomsInBox(FILE *outfile, uint b) const; + void PrintBondsInBox(FILE *outfile, uint b) const; + void PrintAnglesInBox(FILE *outfile, uint b) const; + void PrintDihedralsInBox(FILE *outfile, uint b) const; + void PrintImpropersInBox(FILE *outfile, uint b) const; + void PrintDonorsInBox(FILE *outfile, uint b) const; + void PrintAcceptorsInBox(FILE *outfile, uint b) const; + void PrintExplicitNonbondedExclusionsInBox(FILE *outfile, uint b) const; + void PrintGroupsInBox(FILE *outfile, uint b) const; + void PrintCrossTermsInBox(FILE *outfile, uint b) const; + + void PrintNAMDCompliantSuffix(FILE *outfile) const; + void PrintNAMDCompliantSuffixInBox(FILE *outfile) const; void CountMolecules(); void CountMoleculesInBoxes(); - FILE * outRebuildRestart[BOX_TOTAL]; + FILE *outRebuildRestart[BOX_TOTAL]; std::string outFName; std::string outRebuildRestartFName[BOX_TOTAL]; std::vector moleculeSegmentNames; }; -#endif +#endif /*PSF_OUTPUT_H*/ diff --git a/src/ParallelTemperingPreprocessor.cpp b/src/ParallelTemperingPreprocessor.cpp index 753f66260..11fe55cb2 100644 --- a/src/ParallelTemperingPreprocessor.cpp +++ b/src/ParallelTemperingPreprocessor.cpp @@ -1,16 +1,14 @@ -/******************************************************************************* -GPU OPTIMIZED MONTE CARLO (GOMC) 2.70 -Copyright (C) 2018 GOMC Group -A copy of the GNU General Public License can be found in the COPYRIGHT.txt -along with this program, also can be found at . -********************************************************************************/ +/****************************************************************************** +GPU OPTIMIZED MONTE CARLO (GOMC) Copyright (C) GOMC Group +A copy of the MIT License can be found in License.txt with this program or at +. +******************************************************************************/ #include "ParallelTemperingPreprocessor.h" #if GOMC_LIB_MPI -ParallelTemperingPreprocessor::ParallelTemperingPreprocessor( int argc, - char *argv[]) -{ +ParallelTemperingPreprocessor::ParallelTemperingPreprocessor(int argc, + char *argv[]) { // Initialize the MPI environment MPI_Init(NULL, NULL); @@ -20,20 +18,21 @@ ParallelTemperingPreprocessor::ParallelTemperingPreprocessor( int argc, // Get the rank of the process MPI_Comm_rank(MPI_COMM_WORLD, &worldRank); - //CHECK IF ARGS/FILE PROVIDED IN CMD LINE + // CHECK IF ARGS/FILE PROVIDED IN CMD LINE if (argc < 2) { - std::cout << "Error: Input parameter file (*.dat or *.conf) not specified on command line!\n"; + std::cout << "Error: Input parameter file (*.dat or *.conf) not specified " + "on command line!\n"; MPI_Finalize(); exit(EXIT_FAILURE); } else { - if(argc == 2) { - //FIRST PARAMETER WILL BE FILE NAME + if (argc == 2) { + // FIRST PARAMETER WILL BE FILE NAME inputFileStringMPI = argv[1]; } else { - //SECOND PARAMETER WILL BE FILE NAME + // SECOND PARAMETER WILL BE FILE NAME inputFileStringMPI = argv[2]; - if(argv[1][0] == '+' && argv[1][1] == 'p') { + if (argv[1][0] == '+' && argv[1][1] == 'p') { // placeholder } else { std::cout << "Error: Undefined command to set number of threads!\n"; @@ -42,49 +41,52 @@ ParallelTemperingPreprocessor::ParallelTemperingPreprocessor( int argc, exit(EXIT_FAILURE); } } - //OPEN FILE - inputFileReaderMPI.open(inputFileStringMPI.c_str(), std::ios::in | std::ios::out); + // OPEN FILE + inputFileReaderMPI.open(inputFileStringMPI.c_str(), + std::ios::in | std::ios::out); - //CHECK IF FILE IS OPENED...IF NOT OPENED EXCEPTION REASON FIRED + // CHECK IF FILE IS OPENED...IF NOT OPENED EXCEPTION REASON FIRED if (!inputFileReaderMPI.is_open()) { - std::cout << "Error: Cannot open/find " << inputFileStringMPI << - " in the directory provided!\n"; + std::cout << "Error: Cannot open/find " << inputFileStringMPI + << " in the directory provided!\n"; MPI_Finalize(); exit(EXIT_FAILURE); } - //CLOSE FILE TO NOW PASS TO SIMULATION + // CLOSE FILE TO NOW PASS TO SIMULATION inputFileReaderMPI.close(); - if(checkIfExpandedEnsemble(inputFileStringMPI.c_str())) { + if (checkIfExpandedEnsemble(inputFileStringMPI.c_str())) { checkIfValid(inputFileStringMPI.c_str()); - if(worldRank >= getNumberOfReplicas(inputFileStringMPI.c_str())) { + if (worldRank >= getNumberOfReplicas(inputFileStringMPI.c_str())) { std::cout << "You may not request more processes (" << worldSize - << ") than there are replicas(" << getNumberOfReplicas(inputFileStringMPI.c_str()) + << ") than there are replicas(" + << getNumberOfReplicas(inputFileStringMPI.c_str()) << ")! Exiting this process[" << worldRank << "]!\n"; MPI_Finalize(); exit(EXIT_FAILURE); } else { #if ENSEMBLE == GCMC - setupReplicaDirectoriesAndRedirectSTDOUTToFile ( inputFileStringMPI, + setupReplicaDirectoriesAndRedirectSTDOUTToFile( + inputFileStringMPI, getTemperature(inputFileStringMPI.c_str(), worldRank), - getChemicalPotential(inputFileStringMPI.c_str(), worldRank) - ); + getChemicalPotential(inputFileStringMPI.c_str(), worldRank)); #else - setupReplicaDirectoriesAndRedirectSTDOUTToFile (inputFileStringMPI, - getTemperature(inputFileStringMPI.c_str(), worldRank) - ); + setupReplicaDirectoriesAndRedirectSTDOUTToFile( + inputFileStringMPI, + getTemperature(inputFileStringMPI.c_str(), worldRank)); #endif restart = checkIfRestart(inputFileStringMPI.c_str()); - restartFromCheckpoint = checkIfRestartFromCheckpoint(inputFileStringMPI.c_str()); - parallelTemperingEnabled = checkIfParallelTemperingEnabled(inputFileStringMPI.c_str()); + restartFromCheckpoint = + checkIfRestartFromCheckpoint(inputFileStringMPI.c_str()); + parallelTemperingEnabled = + checkIfParallelTemperingEnabled(inputFileStringMPI.c_str()); } } } } -bool ParallelTemperingPreprocessor::checkIfValidRank() -{ +bool ParallelTemperingPreprocessor::checkIfValidRank() { if (worldRank >= getNumberOfReplicas(inputFileStringMPI.c_str())) { return false; } else { @@ -92,9 +94,8 @@ bool ParallelTemperingPreprocessor::checkIfValidRank() } } - -bool ParallelTemperingPreprocessor::checkIfExpandedEnsemble(const char *fileName) -{ +bool ParallelTemperingPreprocessor::checkIfExpandedEnsemble( + const char *fileName) { InputFileReader reader; std::vector line; reader.Open(fileName); @@ -103,10 +104,10 @@ bool ParallelTemperingPreprocessor::checkIfExpandedEnsemble(const char *fileName bool isParallelTemperingInFreeEnergyCoulomb = false; bool isParallelTemperingInFreeEnergyVDW = false; - while(reader.readNextLine(line)) { - if(line.size() == 0) + while (reader.readNextLine(line)) { + if (line.size() == 0) continue; - if(checkString(line[0], "Temperature")) { + if (checkString(line[0], "Temperature")) { if (line.size() > 2) isParallelTemperingInTemperature = true; } else if (checkString(line[0], "ChemPot")) { @@ -115,93 +116,102 @@ bool ParallelTemperingPreprocessor::checkIfExpandedEnsemble(const char *fileName } else if (checkString(line[0], "LambdaCoulomb")) { if (line.size() > 2) isParallelTemperingInFreeEnergyCoulomb = true; - } else if (checkString(line[0], "LambdaVDW")) { + } else if (checkString(line[0], "LambdaVDW")) { if (line.size() > 2) isParallelTemperingInFreeEnergyVDW = true; } // Clear and get ready for the next line line.clear(); } - return isParallelTemperingInTemperature || isParallelTemperingInChemicalPotential || - isParallelTemperingInFreeEnergyCoulomb || isParallelTemperingInFreeEnergyVDW; + return isParallelTemperingInTemperature || + isParallelTemperingInChemicalPotential || + isParallelTemperingInFreeEnergyCoulomb || + isParallelTemperingInFreeEnergyVDW; } -void ParallelTemperingPreprocessor::checkIfValid(const char *fileName) -{ +void ParallelTemperingPreprocessor::checkIfValid(const char *fileName) { InputFileReader reader; std::vector line; reader.Open(fileName); int numberOfTemperatures = 0; - std::vector < int > numberOfChemPots; + std::vector numberOfChemPots; int numberOfLambdaCoulombs = 0; int numberOfLambdaVDWs = 0; - while(reader.readNextLine(line)) { - if(line.size() == 0) + while (reader.readNextLine(line)) { + if (line.size() == 0) continue; - if(checkString(line[0], "Temperature")) { + if (checkString(line[0], "Temperature")) { numberOfTemperatures = line.size() - 1; } else if (checkString(line[0], "ChemPot")) { numberOfChemPots.push_back(line.size() - 2); } else if (checkString(line[0], "LambdaCoulomb")) { numberOfLambdaCoulombs = line.size() - 1; - } else if (checkString(line[0], "LambdaVDW")) { + } else if (checkString(line[0], "LambdaVDW")) { numberOfLambdaVDWs = line.size() - 1; } // Clear and get ready for the next line line.clear(); } - for( std::vector < int >::iterator it = numberOfChemPots.begin(); it != numberOfChemPots.end(); ++it ) { + for (std::vector::iterator it = numberOfChemPots.begin(); + it != numberOfChemPots.end(); ++it) { if (*it > 1 && numberOfTemperatures > 1 && *it != numberOfTemperatures) { - std::cout << "Error: Unequal number of temperatures and chemical potentials in Multicanonical!\n"; - std::cout << "If you only want to only sample mu-space or temperature-space\n"; - std::cout << "provide only one temperature or only one chemical potential.\n"; - std::cout << "Number of temperatures provided: " << numberOfTemperatures << "\n"; + std::cout << "Error: Unequal number of temperatures and chemical " + "potentials in Multicanonical!\n"; + std::cout + << "If you only want to only sample mu-space or temperature-space\n"; + std::cout + << "provide only one temperature or only one chemical potential.\n"; + std::cout << "Number of temperatures provided: " << numberOfTemperatures + << "\n"; std::cout << "Number of chemical potentials provided: " << *it << "\n"; MPI_Finalize(); exit(EXIT_FAILURE); } } - if ( numberOfLambdaCoulombs != numberOfLambdaVDWs) { - std::cout << "Error: Unequal number of LambdaCoulombs and LambdaVDWs in Free Energy calculation!\n"; - std::cout << "Number of temperatures provided: " << numberOfLambdaCoulombs << "\n"; - std::cout << "Number of temperatures provided: " << numberOfLambdaVDWs << "\n"; + if (numberOfLambdaCoulombs != numberOfLambdaVDWs) { + std::cout << "Error: Unequal number of LambdaCoulombs and LambdaVDWs in " + "Free Energy calculation!\n"; + std::cout << "Number of temperatures provided: " << numberOfLambdaCoulombs + << "\n"; + std::cout << "Number of temperatures provided: " << numberOfLambdaVDWs + << "\n"; MPI_Finalize(); exit(EXIT_FAILURE); } } -int ParallelTemperingPreprocessor::getNumberOfReplicas(const char *fileName) -{ +int ParallelTemperingPreprocessor::getNumberOfReplicas(const char *fileName) { InputFileReader reader; std::vector line; reader.Open(fileName); int numberOfTemperatures = 0; - std::vector < int > numberOfChemPots; + std::vector numberOfChemPots; int numberOfLambdaCoulombs = 0; int numberOfLambdaVDWs = 0; int numberOfReplicas = 0; - while(reader.readNextLine(line)) { - if(line.size() == 0) + while (reader.readNextLine(line)) { + if (line.size() == 0) continue; - if(checkString(line[0], "Temperature")) { + if (checkString(line[0], "Temperature")) { numberOfTemperatures = line.size() - 1; } else if (checkString(line[0], "ChemPot")) { numberOfChemPots.push_back(line.size() - 2); } else if (checkString(line[0], "LambdaCoulomb")) { numberOfLambdaCoulombs = line.size() - 1; - } else if (checkString(line[0], "LambdaVDW")) { + } else if (checkString(line[0], "LambdaVDW")) { numberOfLambdaVDWs = line.size() - 1; } // Clear and get ready for the next line line.clear(); } - for( std::vector < int >::iterator it = numberOfChemPots.begin(); it != numberOfChemPots.end(); ++it ) { + for (std::vector::iterator it = numberOfChemPots.begin(); + it != numberOfChemPots.end(); ++it) { numberOfReplicas = std::max(numberOfReplicas, *it); } numberOfReplicas = std::max(numberOfReplicas, numberOfTemperatures); @@ -211,17 +221,17 @@ int ParallelTemperingPreprocessor::getNumberOfReplicas(const char *fileName) return numberOfReplicas; } -std::string ParallelTemperingPreprocessor::getInputFolderName(const char *fileName) -{ +std::string +ParallelTemperingPreprocessor::getInputFolderName(const char *fileName) { InputFileReader reader; std::vector line; reader.Open(fileName); std::string folderName; - while(reader.readNextLine(line)) { - if(line.size() == 0) { + while (reader.readNextLine(line)) { + if (line.size() == 0) { continue; - } else if(line[0] == "InputFolderName") { + } else if (line[0] == "InputFolderName") { std::stringstream ss; for (int i = 1; i < line.size(); i++) { if (line[i] == " ") { @@ -244,17 +254,17 @@ std::string ParallelTemperingPreprocessor::getInputFolderName(const char *fileNa return folderName; } -std::string ParallelTemperingPreprocessor::getOutputFolderName(const char *fileName) -{ +std::string +ParallelTemperingPreprocessor::getOutputFolderName(const char *fileName) { InputFileReader reader; std::vector line; reader.Open(fileName); std::string folderName; - while(reader.readNextLine(line)) { - if(line.size() == 0) { + while (reader.readNextLine(line)) { + if (line.size() == 0) { continue; - } else if(line[0] == "OutputFolderName") { + } else if (line[0] == "OutputFolderName") { std::stringstream ss; for (int i = 1; i < line.size(); i++) { if (line[i] == " ") { @@ -271,7 +281,8 @@ std::string ParallelTemperingPreprocessor::getOutputFolderName(const char *fileN line.clear(); } - // This will default to the output files being in a directory tree structure as follows + // This will default to the output files being in a directory tree structure + // as follows // ./OutputFolder/temp_xxx ./OutputFolder/temp_yyy if (folderName.empty()) { folderName = "OutputFolder"; @@ -279,18 +290,17 @@ std::string ParallelTemperingPreprocessor::getOutputFolderName(const char *fileN return folderName; } -std::string ParallelTemperingPreprocessor::getTemperature(const char *fileName, int worldRank) -{ +std::string ParallelTemperingPreprocessor::getTemperature(const char *fileName, + int worldRank) { InputFileReader reader; std::vector line; reader.Open(fileName); std::string temperature; - - while(reader.readNextLine(line)) { - if(line.size() == 0) { + while (reader.readNextLine(line)) { + if (line.size() == 0) { continue; - } else if(line[0] == "Temperature") { + } else if (line[0] == "Temperature") { if (line.size() > 2) { temperature = line[worldRank + 1]; } else { @@ -303,10 +313,9 @@ std::string ParallelTemperingPreprocessor::getTemperature(const char *fileName, return temperature; } - - -std::string ParallelTemperingPreprocessor::getChemicalPotential(const char *fileName, int worldRank) -{ +std::string +ParallelTemperingPreprocessor::getChemicalPotential(const char *fileName, + int worldRank) { InputFileReader reader; std::vector line; reader.Open(fileName); @@ -314,16 +323,17 @@ std::string ParallelTemperingPreprocessor::getChemicalPotential(const char *file std::string resName; std::string val; - while(reader.readNextLine(line)) { - if(line.size() == 0) { + while (reader.readNextLine(line)) { + if (line.size() == 0) { continue; - } else if(checkString(line[0], "ChemPot")) { + } else if (checkString(line[0], "ChemPot")) { if (line.size() > 3) { resName = line[1]; val = line[2 + worldRank]; chemPotStream << "_" << resName << "_" << val; - } else if(line.size() != 3) { - std::cout << "Error: Chemical potential parameters are not specified!\n"; + } else if (line.size() != 3) { + std::cout + << "Error: Chemical potential parameters are not specified!\n"; MPI_Finalize(); exit(EXIT_FAILURE); } else { @@ -338,19 +348,19 @@ std::string ParallelTemperingPreprocessor::getChemicalPotential(const char *file return chemPotStream.str(); } -bool ParallelTemperingPreprocessor::checkIfParallelTemperingEnabled(const char *fileName) -{ +bool ParallelTemperingPreprocessor::checkIfParallelTemperingEnabled( + const char *fileName) { InputFileReader reader; std::vector line; reader.Open(fileName); bool parallelTemperingEnabled = false; - while(reader.readNextLine(line)) { - if(line.size() == 0) + while (reader.readNextLine(line)) { + if (line.size() == 0) continue; - if(checkString(line[0], "ParallelTemperingFreq")) { + if (checkString(line[0], "ParallelTemperingFreq")) { parallelTemperingEnabled = checkBool(line[1]); } // Clear and get ready for the next line @@ -359,19 +369,18 @@ bool ParallelTemperingPreprocessor::checkIfParallelTemperingEnabled(const char * return parallelTemperingEnabled; } -bool ParallelTemperingPreprocessor::checkIfRestart(const char *fileName) -{ +bool ParallelTemperingPreprocessor::checkIfRestart(const char *fileName) { InputFileReader reader; std::vector line; reader.Open(fileName); bool restart = false; - while(reader.readNextLine(line)) { - if(line.size() == 0) + while (reader.readNextLine(line)) { + if (line.size() == 0) continue; - if(checkString(line[0], "Restart")) { + if (checkString(line[0], "Restart")) { restart = checkBool(line[1]); return restart; } @@ -382,19 +391,19 @@ bool ParallelTemperingPreprocessor::checkIfRestart(const char *fileName) return restart; } -bool ParallelTemperingPreprocessor::checkIfRestartFromCheckpoint(const char *fileName) -{ +bool ParallelTemperingPreprocessor::checkIfRestartFromCheckpoint( + const char *fileName) { InputFileReader reader; std::vector line; reader.Open(fileName); bool restartFromCheckpoint = false; - while(reader.readNextLine(line)) { - if(line.size() == 0) + while (reader.readNextLine(line)) { + if (line.size() == 0) continue; - if(checkString(line[0], "RestartCheckpoint")) { + if (checkString(line[0], "RestartCheckpoint")) { restartFromCheckpoint = checkBool(line[1]); return restartFromCheckpoint; } @@ -405,25 +414,27 @@ bool ParallelTemperingPreprocessor::checkIfRestartFromCheckpoint(const char *fil return restartFromCheckpoint; } -void ParallelTemperingPreprocessor::setupReplicaDirectoriesAndRedirectSTDOUTToFile(std::string multiSimTitle, std::string temperature) -{ +void ParallelTemperingPreprocessor:: + setupReplicaDirectoriesAndRedirectSTDOUTToFile(std::string multiSimTitle, + std::string temperature) { std::stringstream replicaTemp; replicaTemp << "temp_" << temperature; std::string replicaDirectory = replicaTemp.str(); mkdirWrapper(multiSimTitle, replicaDirectory); } -void ParallelTemperingPreprocessor::setupReplicaDirectoriesAndRedirectSTDOUTToFile(std::string multiSimTitle, std::string temperature, std::string chemPot) -{ +void ParallelTemperingPreprocessor:: + setupReplicaDirectoriesAndRedirectSTDOUTToFile(std::string multiSimTitle, + std::string temperature, + std::string chemPot) { std::stringstream replicaTemp; replicaTemp << "temp_" << temperature << chemPot; std::string replicaDirectory = replicaTemp.str(); mkdirWrapper(multiSimTitle, replicaDirectory); } -void ParallelTemperingPreprocessor::mkdirWrapper(std::string multisimDirectoryName, std::string replicaDirectoryName) -{ - +void ParallelTemperingPreprocessor::mkdirWrapper( + std::string multisimDirectoryName, std::string replicaDirectoryName) { std::string multiSimInputFolder; std::string multiSimOutputFolder; @@ -434,18 +445,17 @@ void ParallelTemperingPreprocessor::mkdirWrapper(std::string multisimDirectoryNa std::stringstream replicaOutputStream; std::stringstream replicaErrorStream; - replicaInputStream << multiSimInputFolder << OS_SEP - << replicaDirectoryName << OS_SEP; - - replicaOutputStream << multiSimOutputFolder << OS_SEP - << replicaDirectoryName << OS_SEP; + replicaInputStream << multiSimInputFolder << OS_SEP << replicaDirectoryName + << OS_SEP; - replicaErrorStream << multiSimOutputFolder << OS_SEP - << replicaDirectoryName << OS_SEP; + replicaOutputStream << multiSimOutputFolder << OS_SEP << replicaDirectoryName + << OS_SEP; + replicaErrorStream << multiSimOutputFolder << OS_SEP << replicaDirectoryName + << OS_SEP; // If InputFolderName not provided, use empty string. - if(multiSimInputFolder.empty()) { + if (multiSimInputFolder.empty()) { replicaInputDirectoryPath = multiSimInputFolder; } else { // Else use the provided InputFolderName @@ -453,18 +463,20 @@ void ParallelTemperingPreprocessor::mkdirWrapper(std::string multisimDirectoryNa } replicaOutputDirectoryPath = replicaOutputStream.str(); - //printf("Creating directory : %s\n", multisimDirectoryName.c_str()); + // printf("Creating directory : %s\n", multisimDirectoryName.c_str()); mkdir(multiSimOutputFolder.c_str(), S_IRWXU | S_IRWXG | S_IROTH | S_IXOTH); - mkdir(replicaOutputDirectoryPath.c_str(), S_IRWXU | S_IRWXG | S_IROTH | S_IXOTH); + mkdir(replicaOutputDirectoryPath.c_str(), + S_IRWXU | S_IRWXG | S_IROTH | S_IXOTH); replicaOutputStream << "ConsoleOut.dat"; - replicaErrorStream << "ErrorsMessages.dat"; + replicaErrorStream << "ErrorsMessages.dat"; std::string pathToReplicaLogFile = replicaOutputStream.str(); std::string pathToReplicaErrorLogFile = replicaErrorStream.str(); - if(worldRank == 0) { - std::cout << "Monitor progress of your simulation by navigating to a replica output directory and issuing:\n" + if (worldRank == 0) { + std::cout << "Monitor progress of your simulation by navigating to a " + "replica output directory and issuing:\n" << "\t$ tail -f \"YourUniqueFileName\".console" << std::endl; } @@ -472,42 +484,42 @@ void ParallelTemperingPreprocessor::mkdirWrapper(std::string multisimDirectoryNa stdErr = freopen(pathToReplicaErrorLogFile.c_str(), "w", stderr); } -bool ParallelTemperingPreprocessor::checkString(std::string str1, std::string str2) -{ - for(int k = 0; k < str1.length(); k++) { +bool ParallelTemperingPreprocessor::checkString(std::string str1, + std::string str2) { + for (int k = 0; k < str1.length(); k++) { str1[k] = toupper(str1[k]); } - for(int j = 0; j < str2.length(); j++) { + for (int j = 0; j < str2.length(); j++) { str2[j] = toupper(str2[j]); } return (str1 == str2); } -bool ParallelTemperingPreprocessor::checkBool(std::string str) -{ +bool ParallelTemperingPreprocessor::checkBool(std::string str) { int k; // capitalize string - for(k = 0; k < str.length(); k++) { + for (k = 0; k < str.length(); k++) { str[k] = toupper(str[k]); } - if(str == "ON" || str == "TRUE" || str == "YES") + if (str == "ON" || str == "TRUE" || str == "YES") return true; - else if(str == "OFF" || str == "FALSE" || str == "NO") + else if (str == "OFF" || str == "FALSE" || str == "NO") return false; std::cout << "Error: " << str << "couldn't be recognized!" << std::endl; exit(EXIT_FAILURE); } -MultiSim::MultiSim(ParallelTemperingPreprocessor & pt) : - worldSize(pt.worldSize), worldRank(pt.worldRank), replicaInputDirectoryPath(pt.replicaInputDirectoryPath), - replicaOutputDirectoryPath(pt.replicaOutputDirectoryPath), restart(pt.restart), - restartFromCheckpoint(pt.restartFromCheckpoint), parallelTemperingEnabled(pt.parallelTemperingEnabled) -{ +MultiSim::MultiSim(ParallelTemperingPreprocessor &pt) + : worldSize(pt.worldSize), worldRank(pt.worldRank), + replicaInputDirectoryPath(pt.replicaInputDirectoryPath), + replicaOutputDirectoryPath(pt.replicaOutputDirectoryPath), + restart(pt.restart), restartFromCheckpoint(pt.restartFromCheckpoint), + parallelTemperingEnabled(pt.parallelTemperingEnabled) { std::string filename = replicaOutputDirectoryPath + "ParallelTempering.dat"; - fplog = fopen(filename.c_str(), "w"); + fplog = fopen(filename.c_str(), "w"); } #endif \ No newline at end of file diff --git a/src/ParallelTemperingPreprocessor.h b/src/ParallelTemperingPreprocessor.h index 4fbba8125..324556e06 100644 --- a/src/ParallelTemperingPreprocessor.h +++ b/src/ParallelTemperingPreprocessor.h @@ -1,20 +1,20 @@ -/******************************************************************************* -GPU OPTIMIZED MONTE CARLO (GOMC) 2.70 -Copyright (C) 2018 GOMC Group -A copy of the GNU General Public License can be found in the COPYRIGHT.txt -along with this program, also can be found at . -********************************************************************************/ +/****************************************************************************** +GPU OPTIMIZED MONTE CARLO (GOMC) Copyright (C) GOMC Group +A copy of the MIT License can be found in License.txt with this program or at +. +******************************************************************************/ #ifndef ParallelTemperingPreprocessor_H #define ParallelTemperingPreprocessor_H -#include "InputFileReader.h" -#include -#include #include -#include +#include + #include +#include +#include -#include "GOMC_Config.h" //For version number +#include "GOMC_Config.h" //For version number +#include "InputFileReader.h" #if GOMC_LIB_MPI #include #endif @@ -25,14 +25,11 @@ along with this program, also can be found at . #define OS_SEP '/' #endif -class ParallelTemperingPreprocessor -{ +class ParallelTemperingPreprocessor { public: - #if GOMC_LIB_MPI - explicit ParallelTemperingPreprocessor( int argc, - char *argv[]); + explicit ParallelTemperingPreprocessor(int argc, char *argv[]); bool checkIfValidRank(); bool checkIfExpandedEnsemble(const char *fileName); void checkIfValid(const char *fileName); @@ -44,9 +41,13 @@ class ParallelTemperingPreprocessor std::string getOutputFolderName(const char *fileName); std::string getTemperature(const char *fileName, int worldRank); std::string getChemicalPotential(const char *fileName, int worldRank); - void setupReplicaDirectoriesAndRedirectSTDOUTToFile(std::string multiSimTitle, std::string temperature); - void setupReplicaDirectoriesAndRedirectSTDOUTToFile(std::string multiSimTitle, std::string temperature, std::string chemPot); - void mkdirWrapper(std::string multisimDirectoryName, std::string replicaDirectoryName); + void setupReplicaDirectoriesAndRedirectSTDOUTToFile(std::string multiSimTitle, + std::string temperature); + void setupReplicaDirectoriesAndRedirectSTDOUTToFile(std::string multiSimTitle, + std::string temperature, + std::string chemPot); + void mkdirWrapper(std::string multisimDirectoryName, + std::string replicaDirectoryName); bool checkString(std::string str1, std::string str2); bool checkBool(std::string str); @@ -61,23 +62,22 @@ class ParallelTemperingPreprocessor bool parallelTemperingEnabled = false; std::string replicaInputDirectoryPath; std::string replicaOutputDirectoryPath; - FILE * stdOut; - FILE * stdErr; + FILE *stdOut; + FILE *stdErr; #endif - }; -class MultiSim -{ +class MultiSim { public: - explicit MultiSim(ParallelTemperingPreprocessor & pt); + explicit MultiSim(ParallelTemperingPreprocessor &pt); const int worldSize, worldRank; const std::string replicaInputDirectoryPath; const std::string replicaOutputDirectoryPath; bool restart, restartFromCheckpoint; bool parallelTemperingEnabled; - FILE * fplog; + FILE *fplog; + private: }; #endif /*ParallelTemperingPreprocessor_H*/ diff --git a/src/ParallelTemperingUtilities.cpp b/src/ParallelTemperingUtilities.cpp index 9baa56840..fdec60104 100644 --- a/src/ParallelTemperingUtilities.cpp +++ b/src/ParallelTemperingUtilities.cpp @@ -47,26 +47,33 @@ /******************************************************************************* GPU OPTIMIZED MONTE CARLO (GOMC) 2.51 Copyright (C) 2018 GOMC Group -A copy of the GNU General Public License can be found in the COPYRIGHT.txt -along with this program, also can be found at . +A copy of the GNU General Public License can be found in License.txt +along with this program. also can be found at . ********************************************************************************/ #include "ParallelTemperingUtilities.h" #if GOMC_LIB_MPI -ParallelTemperingUtilities::ParallelTemperingUtilities(MultiSim const*const& multisim, System & sys, StaticVals const& statV, ulong parallelTempFreq, ulong parallelTemperingAttemptsPerExchange): - ms(multisim), fplog(multisim->fplog), sysPotRef(sys.potential), parallelTempFreq(parallelTempFreq), parallelTemperingAttemptsPerExchange(parallelTemperingAttemptsPerExchange), prng(*sys.prngParallelTemp), newMolsPos(sys.boxDimRef, newCOMs, sys.molLookupRef, sys.prng, statV.mol), - newCOMs(sys.boxDimRef, newMolsPos, sys.molLookupRef, statV.mol) -{ - +ParallelTemperingUtilities::ParallelTemperingUtilities( + MultiSim const *const &multisim, System &sys, StaticVals const &statV, + ulong parallelTempFreq, ulong parallelTemperingAttemptsPerExchange) + : ms(multisim), fplog(multisim->fplog), sysPotRef(sys.potential), + parallelTempFreq(parallelTempFreq), + parallelTemperingAttemptsPerExchange( + parallelTemperingAttemptsPerExchange), + prng(*sys.prngParallelTemp), + newMolsPos(sys.boxDimRef, newCOMs, sys.molLookupRef, sys.prng, statV.mol), + newCOMs(sys.boxDimRef, newMolsPos, sys.molLookupRef, statV.mol) { if (parallelTemperingAttemptsPerExchange > 1) { bMultiEx = true; - fprintf(fplog, "Using multiple random switch exchange. Number of Attempts per Exchange : %lu\n", parallelTemperingAttemptsPerExchange); + fprintf(fplog, + "Using multiple random switch exchange. Number of Attempts per " + "Exchange : %lu\n", + parallelTemperingAttemptsPerExchange); } else { bMultiEx = false; fprintf(fplog, "Using standard nearest neighbor exchange.\n"); - } #if BOX_TOTAL == 1 @@ -90,20 +97,18 @@ ParallelTemperingUtilities::ParallelTemperingUtilities(MultiSim const*const& mul order.resize(ms->worldSize, std::vector(ms->worldSize, -1)); incycle.resize(ms->worldSize, false); - - MPI_Allreduce(MPI_IN_PLACE, &global_betas[0], ms->worldSize, MPI_DOUBLE, MPI_SUM, - MPI_COMM_WORLD); + MPI_Allreduce(MPI_IN_PLACE, &global_betas[0], ms->worldSize, MPI_DOUBLE, + MPI_SUM, MPI_COMM_WORLD); for (int i = 0; i < ms->worldSize; i++) { ind[i] = i; allswaps[i] = i; } } -void ParallelTemperingUtilities::evaluateExchangeCriteria(ulong step) -{ - - //for (int i = 0; i < 2; i++){ - // std::cout << "Before fill : energy[" << i << "] : " << global_energies[i] << std::endl; +void ParallelTemperingUtilities::evaluateExchangeCriteria(ulong step) { + // for (int i = 0; i < 2; i++){ + // std::cout << "Before fill : energy[" << i << "] : " << global_energies[i] + // << std::endl; //} #if BOX_TOTAL == 1 std::memset(&global_energies[0], 0, ms->worldSize * sizeof(double)); @@ -116,23 +121,26 @@ void ParallelTemperingUtilities::evaluateExchangeCriteria(ulong step) pind[i] = ind[i]; } - //for (int i = 0; i < 2; i++){ - // std::cout << "After fill : energy[" << i << "] : " << global_energies[i] << std::endl; + // for (int i = 0; i < 2; i++){ + // std::cout << "After fill : energy[" << i << "] : " << global_energies[i] + // << std::endl; //} #if BOX_TOTAL == 1 -// global_energies[ms->worldRank] = sysPotRef.boxEnergy[0].total; + // global_energies[ms->worldRank] = sysPotRef.boxEnergy[0].total; global_energies[ms->worldRank] = sysPotRef.totalEnergy.total; - //for (int i = 0; i < 2; i++){ - // std::cout << "After set local energy : energy[" << i << "] : " << global_energies[i] << std::endl; + // for (int i = 0; i < 2; i++){ + // std::cout << "After set local energy : energy[" << i << "] : " << + // global_energies[i] << std::endl; //} - MPI_Allreduce(MPI_IN_PLACE, &global_energies[0], ms->worldSize, MPI_DOUBLE, MPI_SUM, - MPI_COMM_WORLD); + MPI_Allreduce(MPI_IN_PLACE, &global_energies[0], ms->worldSize, MPI_DOUBLE, + MPI_SUM, MPI_COMM_WORLD); - //for (int i = 0; i < 2; i++){ - // std::cout << "After allreduce : energy[" << i << "] : " << global_energies[i] << std::endl; + // for (int i = 0; i < 2; i++){ + // std::cout << "After allreduce : energy[" << i << "] : " << + // global_energies[i] << std::endl; // } #else @@ -140,9 +148,10 @@ void ParallelTemperingUtilities::evaluateExchangeCriteria(ulong step) global_energies[0][ms->worldRank] = sysPotRef.boxEnergy[0].total; global_energies[1][ms->worldRank] = sysPotRef.boxEnergy[1].total; - MPI_Allreduce(MPI_IN_PLACE, &global_energies[0], ms->worldSize * 2, MPI_DOUBLE, MPI_SUM, - MPI_COMM_WORLD); - //MPI_Allreduce(MPI_IN_PLACE, &energies[1], ms->worldSize, MPI_DOUBLE, MPI_SUM, + MPI_Allreduce(MPI_IN_PLACE, &global_energies[0], ms->worldSize * 2, + MPI_DOUBLE, MPI_SUM, MPI_COMM_WORLD); + // MPI_Allreduce(MPI_IN_PLACE, &energies[1], ms->worldSize, MPI_DOUBLE, + // MPI_SUM, // MPI_COMM_WORLD); #endif @@ -150,14 +159,12 @@ void ParallelTemperingUtilities::evaluateExchangeCriteria(ulong step) bool bPrint = false; double printRecord; if (bMultiEx) { - int i0, i1, a, b, ap, bp; /* multiple random switch exchange */ int nself = 0; for (int i = 0; i < parallelTemperingAttemptsPerExchange + nself; i++) { - i0 = prng.randIntExc(ms->worldSize); i1 = prng.randIntExc(ms->worldSize); if (i0 == i1) { @@ -165,25 +172,27 @@ void ParallelTemperingUtilities::evaluateExchangeCriteria(ulong step) continue; /* self-exchange, back up and do it again */ } - a = ind[i0]; /* what are the indices of these states? */ - b = ind[i1]; + a = ind[i0]; /* what are the indices of these states? */ + b = ind[i1]; ap = pind[i0]; bp = pind[i1]; bPrint = false; /* too noisy */ - /* calculate the energy difference */ + /* calculate the energy difference */ #if ENSEMBLE == NVT - uBoltz = exp((global_betas[b] - global_betas[a]) * (global_energies[bp] - global_energies[ap])); + uBoltz = exp((global_betas[b] - global_betas[a]) * + (global_energies[bp] - global_energies[ap])); #endif /* we actually only use the first space in the prob and bEx array, since there are actually many switches between pairs. */ exchangeProbabilities[0] = std::min(uBoltz, 1.0); exchangeResults[0] = (printRecord = prng()) < uBoltz; - //std::cout << "Swapping repl " << i-1 << " and repl " << i << " uBoltz :" << uBoltz << "prng : " << printRecord << std::endl; + // std::cout << "Swapping repl " << i-1 << " and repl " << i << " uBoltz + // :" << uBoltz << "prng : " << printRecord << std::endl; prob_sum[0] += exchangeProbabilities[0]; if (exchangeResults[0]) { /* swap these two */ - int tmp = pind[i0]; + int tmp = pind[i0]; pind[i0] = pind[i1]; pind[i1] = tmp; } @@ -192,18 +201,19 @@ void ParallelTemperingUtilities::evaluateExchangeCriteria(ulong step) print_allswitchind(fplog, ms->worldSize, pind, allswaps, tempswap); } else { - int parity = step / parallelTempFreq % 2; for (int i = 1; i < ms->worldSize; i++) { bPrint = ms->worldRank == i || ms->worldRank == i - 1; if (i % 2 == parity) { #if ENSEMBLE == NVT - uBoltz = exp((global_betas[i] - global_betas[i - 1]) * (global_energies[i] - global_energies[i - 1])); + uBoltz = exp((global_betas[i] - global_betas[i - 1]) * + (global_energies[i] - global_energies[i - 1])); #endif exchangeProbabilities[i] = std::min(uBoltz, 1.0); exchangeResults[i] = (printRecord = prng()) < uBoltz; - //std::cout << "Swapping repl " << i-1 << " and repl " << i << " uBoltz :" << uBoltz << "prng : " << printRecord << std::endl; + // std::cout << "Swapping repl " << i-1 << " and repl " << i << " uBoltz + // :" << uBoltz << "prng : " << printRecord << std::endl; prob_sum[i] += exchangeProbabilities[i]; if (exchangeResults[i]) { /* swap these two */ @@ -221,24 +231,21 @@ void ParallelTemperingUtilities::evaluateExchangeCriteria(ulong step) print_prob(fplog, "pr", ms->worldSize, exchangeProbabilities); fprintf(fplog, "\n"); nattempt[parity]++; - } for (int i = 0; i < ms->worldSize; i++) { nmoves[ind[i]][pind[i]] += 1; nmoves[pind[i]][ind[i]] += 1; } - } -void ParallelTemperingUtilities::prepareToDoExchange(const int replica_id, int* maxswap, bool* bThisReplicaExchanged) -{ - +void ParallelTemperingUtilities::prepareToDoExchange( + const int replica_id, int *maxswap, bool *bThisReplicaExchanged) { int i, j; /* Hold the cyclic decomposition of the (multiple) replica * exchange. */ bool bAnyReplicaExchanged = false; - *bThisReplicaExchanged = false; + *bThisReplicaExchanged = false; for (i = 0; i < ms->worldSize; i++) { if (pind[i] != ind[i]) { @@ -252,7 +259,7 @@ void ParallelTemperingUtilities::prepareToDoExchange(const int replica_id, int* for (i = 0; i < ms->worldSize; i++) { for (j = 0; j < ms->worldSize; j++) { cyclic[i][j] = -1; - order[i][j] = -1; + order[i][j] = -1; } } @@ -272,12 +279,11 @@ void ParallelTemperingUtilities::prepareToDoExchange(const int replica_id, int* } } } - } -void ParallelTemperingUtilities::cyclicDecomposition(const std::vector &destinations, std::vector< std::vector > &cyclic, std::vector &incycle, const int nrepl, int * nswap) -{ - +void ParallelTemperingUtilities::cyclicDecomposition( + const std::vector &destinations, std::vector> &cyclic, + std::vector &incycle, const int nrepl, int *nswap) { int i, j, c, p; int maxlen = 1; for (i = 0; i < nrepl; i++) { @@ -289,20 +295,22 @@ void ParallelTemperingUtilities::cyclicDecomposition(const std::vector &des continue; } cyclic[i][0] = i; - incycle[i] = true; - c = 1; - p = i; - for (j = 0; j < nrepl; j++) { /* potentially all cycles are part, but we will break first */ + incycle[i] = true; + c = 1; + p = i; + for (j = 0; j < nrepl; + j++) { /* potentially all cycles are part, but we will break first */ p = destinations[p]; /* start permuting */ if (p == i) { cyclic[i][c] = -1; if (c > maxlen) { maxlen = c; } - break; /* we've reached the original element, the cycle is complete, and we marked the end. */ + break; /* we've reached the original element, the cycle is complete, and + we marked the end. */ } else { cyclic[i][c] = p; /* each permutation gives a new member of the cycle */ - incycle[p] = true; + incycle[p] = true; c++; } } @@ -324,20 +332,19 @@ void ParallelTemperingUtilities::cyclicDecomposition(const std::vector &des #endif } -void ParallelTemperingUtilities::computeExchangeOrder(std::vector< std::vector > & cyclic, std::vector< std::vector > & order, const int nrepl, const int maxswap) -{ - +void ParallelTemperingUtilities::computeExchangeOrder( + std::vector> &cyclic, std::vector> &order, + const int nrepl, const int maxswap) { int i, j; for (j = 0; j < maxswap; j++) { for (i = 0; i < nrepl; i++) { if (cyclic[i][j + 1] >= 0) { order[cyclic[i][j + 1]][j] = cyclic[i][j]; - order[cyclic[i][j]][j] = cyclic[i][j + 1]; + order[cyclic[i][j]][j] = cyclic[i][j + 1]; } } for (i = 0; i < nrepl; i++) { if (order[i][j] < 0) { - order[i][j] = i; /* if it's not exchanging, it should stay this round*/ fprintf(fplog, "order[%d][%d] = %d\n", i, j, order[i][j]); @@ -363,16 +370,13 @@ void ParallelTemperingUtilities::computeExchangeOrder(std::vector< std::vectorworldRank; if (bThisReplicaExchanged) { - for (int j = 0; j < maxSwap; j++) { exchangePartner = order[replicaID][j]; @@ -392,67 +396,65 @@ void ParallelTemperingUtilities::conductExchanges(Coordinates & coordCurrRef, CO swap(comCurrRef, newCOMs); } } - } - } -void ParallelTemperingUtilities::exchangePositionsNonBlocking(Coordinates & myPos, MultiSim const*const& multisim, int exchangePartner) -{ - +void ParallelTemperingUtilities::exchangePositionsNonBlocking( + Coordinates &myPos, MultiSim const *const &multisim, int exchangePartner) { XYZArray buffer(myPos); - MPI_Request mpi_req; - MPI_Isend(buffer.x, buffer.Count() * sizeof(double), MPI_BYTE, exchangePartner, 0, MPI_COMM_WORLD, &mpi_req); - MPI_Recv(myPos.x, myPos.Count() * sizeof(double), MPI_BYTE, exchangePartner, 0, MPI_COMM_WORLD, - MPI_STATUS_IGNORE); + MPI_Isend(buffer.x, buffer.Count() * sizeof(double), MPI_BYTE, + exchangePartner, 0, MPI_COMM_WORLD, &mpi_req); + MPI_Recv(myPos.x, myPos.Count() * sizeof(double), MPI_BYTE, exchangePartner, + 0, MPI_COMM_WORLD, MPI_STATUS_IGNORE); MPI_Wait(&mpi_req, MPI_STATUS_IGNORE); - MPI_Isend(buffer.y, buffer.Count() * sizeof(double), MPI_BYTE, exchangePartner, 0, MPI_COMM_WORLD, &mpi_req); - MPI_Recv(myPos.y, myPos.Count() * sizeof(double), MPI_BYTE, exchangePartner, 0, MPI_COMM_WORLD, - MPI_STATUS_IGNORE); + MPI_Isend(buffer.y, buffer.Count() * sizeof(double), MPI_BYTE, + exchangePartner, 0, MPI_COMM_WORLD, &mpi_req); + MPI_Recv(myPos.y, myPos.Count() * sizeof(double), MPI_BYTE, exchangePartner, + 0, MPI_COMM_WORLD, MPI_STATUS_IGNORE); MPI_Wait(&mpi_req, MPI_STATUS_IGNORE); - MPI_Isend(buffer.z, buffer.Count() * sizeof(double), MPI_BYTE, exchangePartner, 0, MPI_COMM_WORLD, &mpi_req); - MPI_Recv(myPos.z, myPos.Count() * sizeof(double), MPI_BYTE, exchangePartner, 0, MPI_COMM_WORLD, - MPI_STATUS_IGNORE); + MPI_Isend(buffer.z, buffer.Count() * sizeof(double), MPI_BYTE, + exchangePartner, 0, MPI_COMM_WORLD, &mpi_req); + MPI_Recv(myPos.z, myPos.Count() * sizeof(double), MPI_BYTE, exchangePartner, + 0, MPI_COMM_WORLD, MPI_STATUS_IGNORE); MPI_Wait(&mpi_req, MPI_STATUS_IGNORE); - } -void ParallelTemperingUtilities::exchangeCOMsNonBlocking(COM & myCOMs, MultiSim const*const& multisim, int exchangePartner) -{ - +void ParallelTemperingUtilities::exchangeCOMsNonBlocking( + COM &myCOMs, MultiSim const *const &multisim, int exchangePartner) { XYZArray buffer(myCOMs); - MPI_Request mpi_req; - MPI_Isend(buffer.x, buffer.Count() * sizeof(double), MPI_BYTE, exchangePartner, 0, MPI_COMM_WORLD, &mpi_req); - MPI_Recv(myCOMs.x, myCOMs.Count() * sizeof(double), MPI_BYTE, exchangePartner, 0, MPI_COMM_WORLD, - MPI_STATUS_IGNORE); + MPI_Isend(buffer.x, buffer.Count() * sizeof(double), MPI_BYTE, + exchangePartner, 0, MPI_COMM_WORLD, &mpi_req); + MPI_Recv(myCOMs.x, myCOMs.Count() * sizeof(double), MPI_BYTE, exchangePartner, + 0, MPI_COMM_WORLD, MPI_STATUS_IGNORE); MPI_Wait(&mpi_req, MPI_STATUS_IGNORE); - MPI_Isend(buffer.y, buffer.Count() * sizeof(double), MPI_BYTE, exchangePartner, 0, MPI_COMM_WORLD, &mpi_req); - MPI_Recv(myCOMs.y, myCOMs.Count() * sizeof(double), MPI_BYTE, exchangePartner, 0, MPI_COMM_WORLD, - MPI_STATUS_IGNORE); + MPI_Isend(buffer.y, buffer.Count() * sizeof(double), MPI_BYTE, + exchangePartner, 0, MPI_COMM_WORLD, &mpi_req); + MPI_Recv(myCOMs.y, myCOMs.Count() * sizeof(double), MPI_BYTE, exchangePartner, + 0, MPI_COMM_WORLD, MPI_STATUS_IGNORE); MPI_Wait(&mpi_req, MPI_STATUS_IGNORE); - MPI_Isend(buffer.z, buffer.Count() * sizeof(double), MPI_BYTE, exchangePartner, 0, MPI_COMM_WORLD, &mpi_req); - MPI_Recv(myCOMs.z, myCOMs.Count() * sizeof(double), MPI_BYTE, exchangePartner, 0, MPI_COMM_WORLD, - MPI_STATUS_IGNORE); + MPI_Isend(buffer.z, buffer.Count() * sizeof(double), MPI_BYTE, + exchangePartner, 0, MPI_COMM_WORLD, &mpi_req); + MPI_Recv(myCOMs.z, myCOMs.Count() * sizeof(double), MPI_BYTE, exchangePartner, + 0, MPI_COMM_WORLD, MPI_STATUS_IGNORE); MPI_Wait(&mpi_req, MPI_STATUS_IGNORE); - } -void ParallelTemperingUtilities::exchangePositions(Coordinates & myPos, MultiSim const*const& multisim, int exchangePartner, bool leader) -{ - +void ParallelTemperingUtilities::exchangePositions( + Coordinates &myPos, MultiSim const *const &multisim, int exchangePartner, + bool leader) { XYZArray buffer(myPos); -// if im 0, im the follower and i get 1 as a + // if im 0, im the follower and i get 1 as a if (leader) { MPI_Send(buffer.x, buffer.Count(), MPI_DOUBLE, exchangePartner, 0, MPI_COMM_WORLD); @@ -488,9 +490,10 @@ void ParallelTemperingUtilities::exchangePositions(Coordinates & myPos, MultiSim } } -void ParallelTemperingUtilities::exchangeCOMs(COM & myCOMs, MultiSim const*const& multisim, int exchangePartner, bool leader) -{ - +void ParallelTemperingUtilities::exchangeCOMs(COM &myCOMs, + MultiSim const *const &multisim, + int exchangePartner, + bool leader) { XYZArray buffer(myCOMs); if (leader) { @@ -528,55 +531,59 @@ void ParallelTemperingUtilities::exchangeCOMs(COM & myCOMs, MultiSim const*const } } -void ParallelTemperingUtilities::exchangeCellLists(CellList & myCellList, MultiSim const*const& multisim, int exchangePartner, bool leader) -{ - +void ParallelTemperingUtilities::exchangeCellLists( + CellList &myCellList, MultiSim const *const &multisim, int exchangePartner, + bool leader) { CellList buffer(myCellList); - std::cout << " buffer list size : " << buffer.list.size() << " myCellList list Size : " << myCellList.list.size() << std::endl; - std::cout << " buffer head size : " << buffer.head[0].size() << " myCellList head Size : " << myCellList.head[0].size() << std::endl; + std::cout << " buffer list size : " << buffer.list.size() + << " myCellList list Size : " << myCellList.list.size() + << std::endl; + std::cout << " buffer head size : " << buffer.head[0].size() + << " myCellList head Size : " << myCellList.head[0].size() + << std::endl; -// if im 0, im the follower and i get 1 as a + // if im 0, im the follower and i get 1 as a if (leader) { MPI_Send(&buffer.list[0], buffer.list.size(), MPI_INT, exchangePartner, 0, MPI_COMM_WORLD); - MPI_Recv(&myCellList.list[0], myCellList.list.size(), MPI_INT, exchangePartner, 0, - MPI_COMM_WORLD, MPI_STATUS_IGNORE); + MPI_Recv(&myCellList.list[0], myCellList.list.size(), MPI_INT, + exchangePartner, 0, MPI_COMM_WORLD, MPI_STATUS_IGNORE); } else { - MPI_Recv(&myCellList.list[0], myCellList.list.size(), MPI_INT, exchangePartner, 0, - MPI_COMM_WORLD, MPI_STATUS_IGNORE); + MPI_Recv(&myCellList.list[0], myCellList.list.size(), MPI_INT, + exchangePartner, 0, MPI_COMM_WORLD, MPI_STATUS_IGNORE); MPI_Send(&buffer.list[0], buffer.list.size(), MPI_INT, exchangePartner, 0, MPI_COMM_WORLD); } if (leader) { - MPI_Send(&buffer.head[0][0], buffer.head[0].size(), MPI_INT, exchangePartner, 0, - MPI_COMM_WORLD); - MPI_Recv(&myCellList.head[0][0], myCellList.head[0].size(), MPI_INT, exchangePartner, 0, - MPI_COMM_WORLD, MPI_STATUS_IGNORE); + MPI_Send(&buffer.head[0][0], buffer.head[0].size(), MPI_INT, + exchangePartner, 0, MPI_COMM_WORLD); + MPI_Recv(&myCellList.head[0][0], myCellList.head[0].size(), MPI_INT, + exchangePartner, 0, MPI_COMM_WORLD, MPI_STATUS_IGNORE); } else { - MPI_Recv(&myCellList.head[0][0], myCellList.head[0].size(), MPI_INT, exchangePartner, 0, - MPI_COMM_WORLD, MPI_STATUS_IGNORE); - MPI_Send(&buffer.head[0][0], buffer.head[0].size(), MPI_INT, exchangePartner, 0, - MPI_COMM_WORLD); + MPI_Recv(&myCellList.head[0][0], myCellList.head[0].size(), MPI_INT, + exchangePartner, 0, MPI_COMM_WORLD, MPI_STATUS_IGNORE); + MPI_Send(&buffer.head[0][0], buffer.head[0].size(), MPI_INT, + exchangePartner, 0, MPI_COMM_WORLD); } } -void ParallelTemperingUtilities::exchangePotentials(SystemPotential & mySystemPotential, MultiSim const*const& multisim, int exchangePartner, bool leader) -{ - +void ParallelTemperingUtilities::exchangePotentials( + SystemPotential &mySystemPotential, MultiSim const *const &multisim, + int exchangePartner, bool leader) { SystemPotential buffer(mySystemPotential); -// if im 0, im the follower and i get 1 as a + // if im 0, im the follower and i get 1 as a if (leader) { MPI_Send(&buffer.totalEnergy.total, 1, MPI_DOUBLE, exchangePartner, 0, MPI_COMM_WORLD); - MPI_Recv(&mySystemPotential.totalEnergy.total, 1, MPI_DOUBLE, exchangePartner, 0, - MPI_COMM_WORLD, MPI_STATUS_IGNORE); + MPI_Recv(&mySystemPotential.totalEnergy.total, 1, MPI_DOUBLE, + exchangePartner, 0, MPI_COMM_WORLD, MPI_STATUS_IGNORE); } else { - MPI_Recv(&mySystemPotential.totalEnergy.total, 1, MPI_DOUBLE, exchangePartner, 0, - MPI_COMM_WORLD, MPI_STATUS_IGNORE); + MPI_Recv(&mySystemPotential.totalEnergy.total, 1, MPI_DOUBLE, + exchangePartner, 0, MPI_COMM_WORLD, MPI_STATUS_IGNORE); MPI_Send(&buffer.totalEnergy.total, 1, MPI_DOUBLE, exchangePartner, 0, MPI_COMM_WORLD); } @@ -584,261 +591,248 @@ void ParallelTemperingUtilities::exchangePotentials(SystemPotential & mySystemPo if (leader) { MPI_Send(&buffer.totalEnergy.totalElect, 1, MPI_DOUBLE, exchangePartner, 0, MPI_COMM_WORLD); - MPI_Recv(&mySystemPotential.totalEnergy.totalElect, 1, MPI_DOUBLE, exchangePartner, 0, - MPI_COMM_WORLD, MPI_STATUS_IGNORE); + MPI_Recv(&mySystemPotential.totalEnergy.totalElect, 1, MPI_DOUBLE, + exchangePartner, 0, MPI_COMM_WORLD, MPI_STATUS_IGNORE); } else { - MPI_Recv(&mySystemPotential.totalEnergy.totalElect, 1, MPI_DOUBLE, exchangePartner, 0, - MPI_COMM_WORLD, MPI_STATUS_IGNORE); + MPI_Recv(&mySystemPotential.totalEnergy.totalElect, 1, MPI_DOUBLE, + exchangePartner, 0, MPI_COMM_WORLD, MPI_STATUS_IGNORE); MPI_Send(&buffer.totalEnergy.totalElect, 1, MPI_DOUBLE, exchangePartner, 0, MPI_COMM_WORLD); } - if (leader) { MPI_Send(&buffer.totalEnergy.correction, 1, MPI_DOUBLE, exchangePartner, 0, MPI_COMM_WORLD); - MPI_Recv(&mySystemPotential.totalEnergy.correction, 1, MPI_DOUBLE, exchangePartner, 0, - MPI_COMM_WORLD, MPI_STATUS_IGNORE); + MPI_Recv(&mySystemPotential.totalEnergy.correction, 1, MPI_DOUBLE, + exchangePartner, 0, MPI_COMM_WORLD, MPI_STATUS_IGNORE); } else { - MPI_Recv(&mySystemPotential.totalEnergy.correction, 1, MPI_DOUBLE, exchangePartner, 0, - MPI_COMM_WORLD, MPI_STATUS_IGNORE); + MPI_Recv(&mySystemPotential.totalEnergy.correction, 1, MPI_DOUBLE, + exchangePartner, 0, MPI_COMM_WORLD, MPI_STATUS_IGNORE); MPI_Send(&buffer.totalEnergy.correction, 1, MPI_DOUBLE, exchangePartner, 0, MPI_COMM_WORLD); } - if (leader) { MPI_Send(&buffer.totalEnergy.inter, 1, MPI_DOUBLE, exchangePartner, 0, MPI_COMM_WORLD); - MPI_Recv(&mySystemPotential.totalEnergy.inter, 1, MPI_DOUBLE, exchangePartner, 0, - MPI_COMM_WORLD, MPI_STATUS_IGNORE); + MPI_Recv(&mySystemPotential.totalEnergy.inter, 1, MPI_DOUBLE, + exchangePartner, 0, MPI_COMM_WORLD, MPI_STATUS_IGNORE); } else { - MPI_Recv(&mySystemPotential.totalEnergy.inter, 1, MPI_DOUBLE, exchangePartner, 0, - MPI_COMM_WORLD, MPI_STATUS_IGNORE); + MPI_Recv(&mySystemPotential.totalEnergy.inter, 1, MPI_DOUBLE, + exchangePartner, 0, MPI_COMM_WORLD, MPI_STATUS_IGNORE); MPI_Send(&buffer.totalEnergy.inter, 1, MPI_DOUBLE, exchangePartner, 0, MPI_COMM_WORLD); } - if (leader) { MPI_Send(&buffer.totalEnergy.intraBond, 1, MPI_DOUBLE, exchangePartner, 0, MPI_COMM_WORLD); - MPI_Recv(&mySystemPotential.totalEnergy.intraBond, 1, MPI_DOUBLE, exchangePartner, 0, - MPI_COMM_WORLD, MPI_STATUS_IGNORE); + MPI_Recv(&mySystemPotential.totalEnergy.intraBond, 1, MPI_DOUBLE, + exchangePartner, 0, MPI_COMM_WORLD, MPI_STATUS_IGNORE); } else { - MPI_Recv(&mySystemPotential.totalEnergy.intraBond, 1, MPI_DOUBLE, exchangePartner, 0, - MPI_COMM_WORLD, MPI_STATUS_IGNORE); + MPI_Recv(&mySystemPotential.totalEnergy.intraBond, 1, MPI_DOUBLE, + exchangePartner, 0, MPI_COMM_WORLD, MPI_STATUS_IGNORE); MPI_Send(&buffer.totalEnergy.intraBond, 1, MPI_DOUBLE, exchangePartner, 0, MPI_COMM_WORLD); } - if (leader) { - MPI_Send(&buffer.totalEnergy.intraNonbond, 1, MPI_DOUBLE, exchangePartner, 0, - MPI_COMM_WORLD); - MPI_Recv(&mySystemPotential.totalEnergy.intraNonbond, 1, MPI_DOUBLE, exchangePartner, 0, - MPI_COMM_WORLD, MPI_STATUS_IGNORE); + MPI_Send(&buffer.totalEnergy.intraNonbond, 1, MPI_DOUBLE, exchangePartner, + 0, MPI_COMM_WORLD); + MPI_Recv(&mySystemPotential.totalEnergy.intraNonbond, 1, MPI_DOUBLE, + exchangePartner, 0, MPI_COMM_WORLD, MPI_STATUS_IGNORE); } else { - MPI_Recv(&mySystemPotential.totalEnergy.intraNonbond, 1, MPI_DOUBLE, exchangePartner, 0, - MPI_COMM_WORLD, MPI_STATUS_IGNORE); - MPI_Send(&buffer.totalEnergy.intraNonbond, 1, MPI_DOUBLE, exchangePartner, 0, - MPI_COMM_WORLD); + MPI_Recv(&mySystemPotential.totalEnergy.intraNonbond, 1, MPI_DOUBLE, + exchangePartner, 0, MPI_COMM_WORLD, MPI_STATUS_IGNORE); + MPI_Send(&buffer.totalEnergy.intraNonbond, 1, MPI_DOUBLE, exchangePartner, + 0, MPI_COMM_WORLD); } - if (leader) { MPI_Send(&buffer.totalEnergy.real, 1, MPI_DOUBLE, exchangePartner, 0, MPI_COMM_WORLD); - MPI_Recv(&mySystemPotential.totalEnergy.real, 1, MPI_DOUBLE, exchangePartner, 0, - MPI_COMM_WORLD, MPI_STATUS_IGNORE); + MPI_Recv(&mySystemPotential.totalEnergy.real, 1, MPI_DOUBLE, + exchangePartner, 0, MPI_COMM_WORLD, MPI_STATUS_IGNORE); } else { - MPI_Recv(&mySystemPotential.totalEnergy.real, 1, MPI_DOUBLE, exchangePartner, 0, - MPI_COMM_WORLD, MPI_STATUS_IGNORE); + MPI_Recv(&mySystemPotential.totalEnergy.real, 1, MPI_DOUBLE, + exchangePartner, 0, MPI_COMM_WORLD, MPI_STATUS_IGNORE); MPI_Send(&buffer.totalEnergy.real, 1, MPI_DOUBLE, exchangePartner, 0, MPI_COMM_WORLD); } - if (leader) { MPI_Send(&buffer.totalEnergy.recip, 1, MPI_DOUBLE, exchangePartner, 0, MPI_COMM_WORLD); - MPI_Recv(&mySystemPotential.totalEnergy.recip, 1, MPI_DOUBLE, exchangePartner, 0, - MPI_COMM_WORLD, MPI_STATUS_IGNORE); + MPI_Recv(&mySystemPotential.totalEnergy.recip, 1, MPI_DOUBLE, + exchangePartner, 0, MPI_COMM_WORLD, MPI_STATUS_IGNORE); } else { - MPI_Recv(&mySystemPotential.totalEnergy.recip, 1, MPI_DOUBLE, exchangePartner, 0, - MPI_COMM_WORLD, MPI_STATUS_IGNORE); + MPI_Recv(&mySystemPotential.totalEnergy.recip, 1, MPI_DOUBLE, + exchangePartner, 0, MPI_COMM_WORLD, MPI_STATUS_IGNORE); MPI_Send(&buffer.totalEnergy.recip, 1, MPI_DOUBLE, exchangePartner, 0, MPI_COMM_WORLD); } - if (leader) { MPI_Send(&buffer.totalEnergy.self, 1, MPI_DOUBLE, exchangePartner, 0, MPI_COMM_WORLD); - MPI_Recv(&mySystemPotential.totalEnergy.self, 1, MPI_DOUBLE, exchangePartner, 0, - MPI_COMM_WORLD, MPI_STATUS_IGNORE); + MPI_Recv(&mySystemPotential.totalEnergy.self, 1, MPI_DOUBLE, + exchangePartner, 0, MPI_COMM_WORLD, MPI_STATUS_IGNORE); } else { - MPI_Recv(&mySystemPotential.totalEnergy.self, 1, MPI_DOUBLE, exchangePartner, 0, - MPI_COMM_WORLD, MPI_STATUS_IGNORE); + MPI_Recv(&mySystemPotential.totalEnergy.self, 1, MPI_DOUBLE, + exchangePartner, 0, MPI_COMM_WORLD, MPI_STATUS_IGNORE); MPI_Send(&buffer.totalEnergy.self, 1, MPI_DOUBLE, exchangePartner, 0, MPI_COMM_WORLD); } if (leader) { - MPI_Send(&buffer.totalEnergy.tc, 1, MPI_DOUBLE, exchangePartner, 0, - MPI_COMM_WORLD); - MPI_Recv(&mySystemPotential.totalEnergy.tc, 1, MPI_DOUBLE, exchangePartner, 0, - MPI_COMM_WORLD, MPI_STATUS_IGNORE); + MPI_Send(&buffer.totalEnergy.tailCorrection, 1, MPI_DOUBLE, exchangePartner, + 0, MPI_COMM_WORLD); + MPI_Recv(&mySystemPotential.totalEnergy.tailCorrection, 1, MPI_DOUBLE, + exchangePartner, 0, MPI_COMM_WORLD, MPI_STATUS_IGNORE); } else { - MPI_Recv(&mySystemPotential.totalEnergy.tc, 1, MPI_DOUBLE, exchangePartner, 0, - MPI_COMM_WORLD, MPI_STATUS_IGNORE); - MPI_Send(&buffer.totalEnergy.tc, 1, MPI_DOUBLE, exchangePartner, 0, - MPI_COMM_WORLD); + MPI_Recv(&mySystemPotential.totalEnergy.tailCorrection, 1, MPI_DOUBLE, + exchangePartner, 0, MPI_COMM_WORLD, MPI_STATUS_IGNORE); + MPI_Send(&buffer.totalEnergy.tailCorrection, 1, MPI_DOUBLE, exchangePartner, + 0, MPI_COMM_WORLD); } for (int b = 0; b < BOX_TOTAL; b++) { if (leader) { MPI_Send(&buffer.boxEnergy[b].total, 1, MPI_DOUBLE, exchangePartner, 0, MPI_COMM_WORLD); - MPI_Recv(&mySystemPotential.boxEnergy[b].total, 1, MPI_DOUBLE, exchangePartner, 0, - MPI_COMM_WORLD, MPI_STATUS_IGNORE); + MPI_Recv(&mySystemPotential.boxEnergy[b].total, 1, MPI_DOUBLE, + exchangePartner, 0, MPI_COMM_WORLD, MPI_STATUS_IGNORE); } else { - MPI_Recv(&mySystemPotential.boxEnergy[b].total, 1, MPI_DOUBLE, exchangePartner, 0, - MPI_COMM_WORLD, MPI_STATUS_IGNORE); + MPI_Recv(&mySystemPotential.boxEnergy[b].total, 1, MPI_DOUBLE, + exchangePartner, 0, MPI_COMM_WORLD, MPI_STATUS_IGNORE); MPI_Send(&buffer.boxEnergy[b].total, 1, MPI_DOUBLE, exchangePartner, 0, MPI_COMM_WORLD); } if (leader) { - MPI_Send(&buffer.boxEnergy[b].totalElect, 1, MPI_DOUBLE, exchangePartner, 0, - MPI_COMM_WORLD); - MPI_Recv(&mySystemPotential.boxEnergy[b].totalElect, 1, MPI_DOUBLE, exchangePartner, 0, - MPI_COMM_WORLD, MPI_STATUS_IGNORE); + MPI_Send(&buffer.boxEnergy[b].totalElect, 1, MPI_DOUBLE, exchangePartner, + 0, MPI_COMM_WORLD); + MPI_Recv(&mySystemPotential.boxEnergy[b].totalElect, 1, MPI_DOUBLE, + exchangePartner, 0, MPI_COMM_WORLD, MPI_STATUS_IGNORE); } else { - MPI_Recv(&mySystemPotential.boxEnergy[b].totalElect, 1, MPI_DOUBLE, exchangePartner, 0, - MPI_COMM_WORLD, MPI_STATUS_IGNORE); - MPI_Send(&buffer.boxEnergy[b].totalElect, 1, MPI_DOUBLE, exchangePartner, 0, - MPI_COMM_WORLD); + MPI_Recv(&mySystemPotential.boxEnergy[b].totalElect, 1, MPI_DOUBLE, + exchangePartner, 0, MPI_COMM_WORLD, MPI_STATUS_IGNORE); + MPI_Send(&buffer.boxEnergy[b].totalElect, 1, MPI_DOUBLE, exchangePartner, + 0, MPI_COMM_WORLD); } - if (leader) { - MPI_Send(&buffer.boxEnergy[b].correction, 1, MPI_DOUBLE, exchangePartner, 0, - MPI_COMM_WORLD); - MPI_Recv(&mySystemPotential.boxEnergy[b].correction, 1, MPI_DOUBLE, exchangePartner, 0, - MPI_COMM_WORLD, MPI_STATUS_IGNORE); + MPI_Send(&buffer.boxEnergy[b].correction, 1, MPI_DOUBLE, exchangePartner, + 0, MPI_COMM_WORLD); + MPI_Recv(&mySystemPotential.boxEnergy[b].correction, 1, MPI_DOUBLE, + exchangePartner, 0, MPI_COMM_WORLD, MPI_STATUS_IGNORE); } else { - MPI_Recv(&mySystemPotential.boxEnergy[b].correction, 1, MPI_DOUBLE, exchangePartner, 0, - MPI_COMM_WORLD, MPI_STATUS_IGNORE); - MPI_Send(&buffer.boxEnergy[b].correction, 1, MPI_DOUBLE, exchangePartner, 0, - MPI_COMM_WORLD); + MPI_Recv(&mySystemPotential.boxEnergy[b].correction, 1, MPI_DOUBLE, + exchangePartner, 0, MPI_COMM_WORLD, MPI_STATUS_IGNORE); + MPI_Send(&buffer.boxEnergy[b].correction, 1, MPI_DOUBLE, exchangePartner, + 0, MPI_COMM_WORLD); } - if (leader) { MPI_Send(&buffer.boxEnergy[b].inter, 1, MPI_DOUBLE, exchangePartner, 0, MPI_COMM_WORLD); - MPI_Recv(&mySystemPotential.boxEnergy[b].inter, 1, MPI_DOUBLE, exchangePartner, 0, - MPI_COMM_WORLD, MPI_STATUS_IGNORE); + MPI_Recv(&mySystemPotential.boxEnergy[b].inter, 1, MPI_DOUBLE, + exchangePartner, 0, MPI_COMM_WORLD, MPI_STATUS_IGNORE); } else { - MPI_Recv(&mySystemPotential.boxEnergy[b].inter, 1, MPI_DOUBLE, exchangePartner, 0, - MPI_COMM_WORLD, MPI_STATUS_IGNORE); + MPI_Recv(&mySystemPotential.boxEnergy[b].inter, 1, MPI_DOUBLE, + exchangePartner, 0, MPI_COMM_WORLD, MPI_STATUS_IGNORE); MPI_Send(&buffer.boxEnergy[b].inter, 1, MPI_DOUBLE, exchangePartner, 0, MPI_COMM_WORLD); } - if (leader) { - MPI_Send(&buffer.boxEnergy[b].intraBond, 1, MPI_DOUBLE, exchangePartner, 0, - MPI_COMM_WORLD); - MPI_Recv(&mySystemPotential.boxEnergy[b].intraBond, 1, MPI_DOUBLE, exchangePartner, 0, - MPI_COMM_WORLD, MPI_STATUS_IGNORE); + MPI_Send(&buffer.boxEnergy[b].intraBond, 1, MPI_DOUBLE, exchangePartner, + 0, MPI_COMM_WORLD); + MPI_Recv(&mySystemPotential.boxEnergy[b].intraBond, 1, MPI_DOUBLE, + exchangePartner, 0, MPI_COMM_WORLD, MPI_STATUS_IGNORE); } else { - MPI_Recv(&mySystemPotential.boxEnergy[b].intraBond, 1, MPI_DOUBLE, exchangePartner, 0, - MPI_COMM_WORLD, MPI_STATUS_IGNORE); - MPI_Send(&buffer.boxEnergy[b].intraBond, 1, MPI_DOUBLE, exchangePartner, 0, - MPI_COMM_WORLD); + MPI_Recv(&mySystemPotential.boxEnergy[b].intraBond, 1, MPI_DOUBLE, + exchangePartner, 0, MPI_COMM_WORLD, MPI_STATUS_IGNORE); + MPI_Send(&buffer.boxEnergy[b].intraBond, 1, MPI_DOUBLE, exchangePartner, + 0, MPI_COMM_WORLD); } - if (leader) { - MPI_Send(&buffer.boxEnergy[b].intraNonbond, 1, MPI_DOUBLE, exchangePartner, 0, - MPI_COMM_WORLD); - MPI_Recv(&mySystemPotential.boxEnergy[b].intraNonbond, 1, MPI_DOUBLE, exchangePartner, 0, - MPI_COMM_WORLD, MPI_STATUS_IGNORE); + MPI_Send(&buffer.boxEnergy[b].intraNonbond, 1, MPI_DOUBLE, + exchangePartner, 0, MPI_COMM_WORLD); + MPI_Recv(&mySystemPotential.boxEnergy[b].intraNonbond, 1, MPI_DOUBLE, + exchangePartner, 0, MPI_COMM_WORLD, MPI_STATUS_IGNORE); } else { - MPI_Recv(&mySystemPotential.boxEnergy[b].intraNonbond, 1, MPI_DOUBLE, exchangePartner, 0, - MPI_COMM_WORLD, MPI_STATUS_IGNORE); - MPI_Send(&buffer.boxEnergy[b].intraNonbond, 1, MPI_DOUBLE, exchangePartner, 0, - MPI_COMM_WORLD); + MPI_Recv(&mySystemPotential.boxEnergy[b].intraNonbond, 1, MPI_DOUBLE, + exchangePartner, 0, MPI_COMM_WORLD, MPI_STATUS_IGNORE); + MPI_Send(&buffer.boxEnergy[b].intraNonbond, 1, MPI_DOUBLE, + exchangePartner, 0, MPI_COMM_WORLD); } - if (leader) { MPI_Send(&buffer.boxEnergy[b].real, 1, MPI_DOUBLE, exchangePartner, 0, MPI_COMM_WORLD); - MPI_Recv(&mySystemPotential.boxEnergy[b].real, 1, MPI_DOUBLE, exchangePartner, 0, - MPI_COMM_WORLD, MPI_STATUS_IGNORE); + MPI_Recv(&mySystemPotential.boxEnergy[b].real, 1, MPI_DOUBLE, + exchangePartner, 0, MPI_COMM_WORLD, MPI_STATUS_IGNORE); } else { - MPI_Recv(&mySystemPotential.boxEnergy[b].real, 1, MPI_DOUBLE, exchangePartner, 0, - MPI_COMM_WORLD, MPI_STATUS_IGNORE); + MPI_Recv(&mySystemPotential.boxEnergy[b].real, 1, MPI_DOUBLE, + exchangePartner, 0, MPI_COMM_WORLD, MPI_STATUS_IGNORE); MPI_Send(&buffer.boxEnergy[b].real, 1, MPI_DOUBLE, exchangePartner, 0, MPI_COMM_WORLD); } - if (leader) { MPI_Send(&buffer.boxEnergy[b].recip, 1, MPI_DOUBLE, exchangePartner, 0, MPI_COMM_WORLD); - MPI_Recv(&mySystemPotential.boxEnergy[b].recip, 1, MPI_DOUBLE, exchangePartner, 0, - MPI_COMM_WORLD, MPI_STATUS_IGNORE); + MPI_Recv(&mySystemPotential.boxEnergy[b].recip, 1, MPI_DOUBLE, + exchangePartner, 0, MPI_COMM_WORLD, MPI_STATUS_IGNORE); } else { - MPI_Recv(&mySystemPotential.boxEnergy[b].recip, 1, MPI_DOUBLE, exchangePartner, 0, - MPI_COMM_WORLD, MPI_STATUS_IGNORE); + MPI_Recv(&mySystemPotential.boxEnergy[b].recip, 1, MPI_DOUBLE, + exchangePartner, 0, MPI_COMM_WORLD, MPI_STATUS_IGNORE); MPI_Send(&buffer.boxEnergy[b].recip, 1, MPI_DOUBLE, exchangePartner, 0, MPI_COMM_WORLD); } - if (leader) { MPI_Send(&buffer.boxEnergy[b].self, 1, MPI_DOUBLE, exchangePartner, 0, MPI_COMM_WORLD); - MPI_Recv(&mySystemPotential.boxEnergy[b].self, 1, MPI_DOUBLE, exchangePartner, 0, - MPI_COMM_WORLD, MPI_STATUS_IGNORE); + MPI_Recv(&mySystemPotential.boxEnergy[b].self, 1, MPI_DOUBLE, + exchangePartner, 0, MPI_COMM_WORLD, MPI_STATUS_IGNORE); } else { - MPI_Recv(&mySystemPotential.boxEnergy[b].self, 1, MPI_DOUBLE, exchangePartner, 0, - MPI_COMM_WORLD, MPI_STATUS_IGNORE); + MPI_Recv(&mySystemPotential.boxEnergy[b].self, 1, MPI_DOUBLE, + exchangePartner, 0, MPI_COMM_WORLD, MPI_STATUS_IGNORE); MPI_Send(&buffer.boxEnergy[b].self, 1, MPI_DOUBLE, exchangePartner, 0, MPI_COMM_WORLD); } if (leader) { - MPI_Send(&buffer.boxEnergy[b].tc, 1, MPI_DOUBLE, exchangePartner, 0, - MPI_COMM_WORLD); - MPI_Recv(&mySystemPotential.boxEnergy[b].tc, 1, MPI_DOUBLE, exchangePartner, 0, - MPI_COMM_WORLD, MPI_STATUS_IGNORE); + MPI_Send(&buffer.boxEnergy[b].tailCorrection, 1, MPI_DOUBLE, + exchangePartner, 0, MPI_COMM_WORLD); + MPI_Recv(&mySystemPotential.boxEnergy[b].tailCorrection, 1, MPI_DOUBLE, + exchangePartner, 0, MPI_COMM_WORLD, MPI_STATUS_IGNORE); } else { - MPI_Recv(&mySystemPotential.boxEnergy[b].tc, 1, MPI_DOUBLE, exchangePartner, 0, - MPI_COMM_WORLD, MPI_STATUS_IGNORE); - MPI_Send(&buffer.totalEnergy.tc, 1, MPI_DOUBLE, exchangePartner, 0, - MPI_COMM_WORLD); + MPI_Recv(&mySystemPotential.boxEnergy[b].tailCorrection, 1, MPI_DOUBLE, + exchangePartner, 0, MPI_COMM_WORLD, MPI_STATUS_IGNORE); + MPI_Send(&buffer.totalEnergy.tailCorrection, 1, MPI_DOUBLE, + exchangePartner, 0, MPI_COMM_WORLD); } } } -void ParallelTemperingUtilities::exchangeVirials(SystemPotential & mySystemPotential, MultiSim const*const& multisim, int exchangePartner, bool leader) -{ +void ParallelTemperingUtilities::exchangeVirials( + SystemPotential &mySystemPotential, MultiSim const *const &multisim, + int exchangePartner, bool leader) { SystemPotential buffer(mySystemPotential); -// if im 0, im the follower and i get 1 as a + // if im 0, im the follower and i get 1 as a if (leader) { MPI_Send(&buffer.totalVirial.total, 1, MPI_DOUBLE, exchangePartner, 0, MPI_COMM_WORLD); - MPI_Recv(&mySystemPotential.totalVirial.total, 1, MPI_DOUBLE, exchangePartner, 0, - MPI_COMM_WORLD, MPI_STATUS_IGNORE); + MPI_Recv(&mySystemPotential.totalVirial.total, 1, MPI_DOUBLE, + exchangePartner, 0, MPI_COMM_WORLD, MPI_STATUS_IGNORE); } else { - MPI_Recv(&mySystemPotential.totalVirial.total, 1, MPI_DOUBLE, exchangePartner, 0, - MPI_COMM_WORLD, MPI_STATUS_IGNORE); + MPI_Recv(&mySystemPotential.totalVirial.total, 1, MPI_DOUBLE, + exchangePartner, 0, MPI_COMM_WORLD, MPI_STATUS_IGNORE); MPI_Send(&buffer.totalVirial.total, 1, MPI_DOUBLE, exchangePartner, 0, MPI_COMM_WORLD); } @@ -846,37 +840,35 @@ void ParallelTemperingUtilities::exchangeVirials(SystemPotential & mySystemPoten if (leader) { MPI_Send(&buffer.totalVirial.totalElect, 1, MPI_DOUBLE, exchangePartner, 0, MPI_COMM_WORLD); - MPI_Recv(&mySystemPotential.totalVirial.totalElect, 1, MPI_DOUBLE, exchangePartner, 0, - MPI_COMM_WORLD, MPI_STATUS_IGNORE); + MPI_Recv(&mySystemPotential.totalVirial.totalElect, 1, MPI_DOUBLE, + exchangePartner, 0, MPI_COMM_WORLD, MPI_STATUS_IGNORE); } else { - MPI_Recv(&mySystemPotential.totalVirial.totalElect, 1, MPI_DOUBLE, exchangePartner, 0, - MPI_COMM_WORLD, MPI_STATUS_IGNORE); + MPI_Recv(&mySystemPotential.totalVirial.totalElect, 1, MPI_DOUBLE, + exchangePartner, 0, MPI_COMM_WORLD, MPI_STATUS_IGNORE); MPI_Send(&buffer.totalVirial.totalElect, 1, MPI_DOUBLE, exchangePartner, 0, MPI_COMM_WORLD); } - if (leader) { MPI_Send(&buffer.totalVirial.correction, 1, MPI_DOUBLE, exchangePartner, 0, MPI_COMM_WORLD); - MPI_Recv(&mySystemPotential.totalVirial.correction, 1, MPI_DOUBLE, exchangePartner, 0, - MPI_COMM_WORLD, MPI_STATUS_IGNORE); + MPI_Recv(&mySystemPotential.totalVirial.correction, 1, MPI_DOUBLE, + exchangePartner, 0, MPI_COMM_WORLD, MPI_STATUS_IGNORE); } else { - MPI_Recv(&mySystemPotential.totalVirial.correction, 1, MPI_DOUBLE, exchangePartner, 0, - MPI_COMM_WORLD, MPI_STATUS_IGNORE); + MPI_Recv(&mySystemPotential.totalVirial.correction, 1, MPI_DOUBLE, + exchangePartner, 0, MPI_COMM_WORLD, MPI_STATUS_IGNORE); MPI_Send(&buffer.totalVirial.correction, 1, MPI_DOUBLE, exchangePartner, 0, MPI_COMM_WORLD); } - if (leader) { MPI_Send(&buffer.totalVirial.inter, 1, MPI_DOUBLE, exchangePartner, 0, MPI_COMM_WORLD); - MPI_Recv(&mySystemPotential.totalVirial.inter, 1, MPI_DOUBLE, exchangePartner, 0, - MPI_COMM_WORLD, MPI_STATUS_IGNORE); + MPI_Recv(&mySystemPotential.totalVirial.inter, 1, MPI_DOUBLE, + exchangePartner, 0, MPI_COMM_WORLD, MPI_STATUS_IGNORE); } else { - MPI_Recv(&mySystemPotential.totalVirial.inter, 1, MPI_DOUBLE, exchangePartner, 0, - MPI_COMM_WORLD, MPI_STATUS_IGNORE); + MPI_Recv(&mySystemPotential.totalVirial.inter, 1, MPI_DOUBLE, + exchangePartner, 0, MPI_COMM_WORLD, MPI_STATUS_IGNORE); MPI_Send(&buffer.totalVirial.inter, 1, MPI_DOUBLE, exchangePartner, 0, MPI_COMM_WORLD); } @@ -884,113 +876,111 @@ void ParallelTemperingUtilities::exchangeVirials(SystemPotential & mySystemPoten if (leader) { MPI_Send(&buffer.totalVirial.real, 1, MPI_DOUBLE, exchangePartner, 0, MPI_COMM_WORLD); - MPI_Recv(&mySystemPotential.totalVirial.real, 1, MPI_DOUBLE, exchangePartner, 0, - MPI_COMM_WORLD, MPI_STATUS_IGNORE); + MPI_Recv(&mySystemPotential.totalVirial.real, 1, MPI_DOUBLE, + exchangePartner, 0, MPI_COMM_WORLD, MPI_STATUS_IGNORE); } else { - MPI_Recv(&mySystemPotential.totalVirial.real, 1, MPI_DOUBLE, exchangePartner, 0, - MPI_COMM_WORLD, MPI_STATUS_IGNORE); + MPI_Recv(&mySystemPotential.totalVirial.real, 1, MPI_DOUBLE, + exchangePartner, 0, MPI_COMM_WORLD, MPI_STATUS_IGNORE); MPI_Send(&buffer.totalVirial.real, 1, MPI_DOUBLE, exchangePartner, 0, MPI_COMM_WORLD); } - if (leader) { MPI_Send(&buffer.totalVirial.recip, 1, MPI_DOUBLE, exchangePartner, 0, MPI_COMM_WORLD); - MPI_Recv(&mySystemPotential.totalVirial.recip, 1, MPI_DOUBLE, exchangePartner, 0, - MPI_COMM_WORLD, MPI_STATUS_IGNORE); + MPI_Recv(&mySystemPotential.totalVirial.recip, 1, MPI_DOUBLE, + exchangePartner, 0, MPI_COMM_WORLD, MPI_STATUS_IGNORE); } else { - MPI_Recv(&mySystemPotential.totalVirial.recip, 1, MPI_DOUBLE, exchangePartner, 0, - MPI_COMM_WORLD, MPI_STATUS_IGNORE); + MPI_Recv(&mySystemPotential.totalVirial.recip, 1, MPI_DOUBLE, + exchangePartner, 0, MPI_COMM_WORLD, MPI_STATUS_IGNORE); MPI_Send(&buffer.totalVirial.recip, 1, MPI_DOUBLE, exchangePartner, 0, MPI_COMM_WORLD); } - if (leader) { MPI_Send(&buffer.totalVirial.self, 1, MPI_DOUBLE, exchangePartner, 0, MPI_COMM_WORLD); - MPI_Recv(&mySystemPotential.totalVirial.self, 1, MPI_DOUBLE, exchangePartner, 0, - MPI_COMM_WORLD, MPI_STATUS_IGNORE); + MPI_Recv(&mySystemPotential.totalVirial.self, 1, MPI_DOUBLE, + exchangePartner, 0, MPI_COMM_WORLD, MPI_STATUS_IGNORE); } else { - MPI_Recv(&mySystemPotential.totalVirial.self, 1, MPI_DOUBLE, exchangePartner, 0, - MPI_COMM_WORLD, MPI_STATUS_IGNORE); + MPI_Recv(&mySystemPotential.totalVirial.self, 1, MPI_DOUBLE, + exchangePartner, 0, MPI_COMM_WORLD, MPI_STATUS_IGNORE); MPI_Send(&buffer.totalVirial.self, 1, MPI_DOUBLE, exchangePartner, 0, MPI_COMM_WORLD); } if (leader) { - MPI_Send(&buffer.totalVirial.tc, 1, MPI_DOUBLE, exchangePartner, 0, - MPI_COMM_WORLD); - MPI_Recv(&mySystemPotential.totalVirial.tc, 1, MPI_DOUBLE, exchangePartner, 0, - MPI_COMM_WORLD, MPI_STATUS_IGNORE); + MPI_Send(&buffer.totalVirial.tailCorrection, 1, MPI_DOUBLE, exchangePartner, + 0, MPI_COMM_WORLD); + MPI_Recv(&mySystemPotential.totalVirial.tailCorrection, 1, MPI_DOUBLE, + exchangePartner, 0, MPI_COMM_WORLD, MPI_STATUS_IGNORE); } else { - MPI_Recv(&mySystemPotential.totalVirial.tc, 1, MPI_DOUBLE, exchangePartner, 0, - MPI_COMM_WORLD, MPI_STATUS_IGNORE); - MPI_Send(&buffer.totalVirial.tc, 1, MPI_DOUBLE, exchangePartner, 0, - MPI_COMM_WORLD); + MPI_Recv(&mySystemPotential.totalVirial.tailCorrection, 1, MPI_DOUBLE, + exchangePartner, 0, MPI_COMM_WORLD, MPI_STATUS_IGNORE); + MPI_Send(&buffer.totalVirial.tailCorrection, 1, MPI_DOUBLE, exchangePartner, + 0, MPI_COMM_WORLD); } for (int i = 0; i < 3; i++) { for (int j = 0; j < 3; j++) { if (leader) { - MPI_Send(&buffer.totalVirial.totalTens[i][j], 1, MPI_DOUBLE, exchangePartner, 0, - MPI_COMM_WORLD); - MPI_Recv(&mySystemPotential.totalVirial.totalTens[i][j], 1, MPI_DOUBLE, exchangePartner, 0, - MPI_COMM_WORLD, MPI_STATUS_IGNORE); + MPI_Send(&buffer.totalVirial.totalTens[i][j], 1, MPI_DOUBLE, + exchangePartner, 0, MPI_COMM_WORLD); + MPI_Recv(&mySystemPotential.totalVirial.totalTens[i][j], 1, MPI_DOUBLE, + exchangePartner, 0, MPI_COMM_WORLD, MPI_STATUS_IGNORE); } else { - MPI_Recv(&mySystemPotential.totalVirial.totalTens[i][j], 1, MPI_DOUBLE, exchangePartner, 0, - MPI_COMM_WORLD, MPI_STATUS_IGNORE); - MPI_Send(&buffer.totalVirial.totalTens[i][j], 1, MPI_DOUBLE, exchangePartner, 0, - MPI_COMM_WORLD); + MPI_Recv(&mySystemPotential.totalVirial.totalTens[i][j], 1, MPI_DOUBLE, + exchangePartner, 0, MPI_COMM_WORLD, MPI_STATUS_IGNORE); + MPI_Send(&buffer.totalVirial.totalTens[i][j], 1, MPI_DOUBLE, + exchangePartner, 0, MPI_COMM_WORLD); } if (leader) { - MPI_Send(&buffer.totalVirial.interTens[i][j], 1, MPI_DOUBLE, exchangePartner, 0, - MPI_COMM_WORLD); - MPI_Recv(&mySystemPotential.totalVirial.interTens[i][j], 1, MPI_DOUBLE, exchangePartner, 0, - MPI_COMM_WORLD, MPI_STATUS_IGNORE); + MPI_Send(&buffer.totalVirial.interTens[i][j], 1, MPI_DOUBLE, + exchangePartner, 0, MPI_COMM_WORLD); + MPI_Recv(&mySystemPotential.totalVirial.interTens[i][j], 1, MPI_DOUBLE, + exchangePartner, 0, MPI_COMM_WORLD, MPI_STATUS_IGNORE); } else { - MPI_Recv(&mySystemPotential.totalVirial.interTens[i][j], 1, MPI_DOUBLE, exchangePartner, 0, - MPI_COMM_WORLD, MPI_STATUS_IGNORE); - MPI_Send(&buffer.totalVirial.interTens[i][j], 1, MPI_DOUBLE, exchangePartner, 0, - MPI_COMM_WORLD); + MPI_Recv(&mySystemPotential.totalVirial.interTens[i][j], 1, MPI_DOUBLE, + exchangePartner, 0, MPI_COMM_WORLD, MPI_STATUS_IGNORE); + MPI_Send(&buffer.totalVirial.interTens[i][j], 1, MPI_DOUBLE, + exchangePartner, 0, MPI_COMM_WORLD); } if (leader) { - MPI_Send(&buffer.totalVirial.realTens[i][j], 1, MPI_DOUBLE, exchangePartner, 0, - MPI_COMM_WORLD); - MPI_Recv(&mySystemPotential.totalVirial.realTens[i][j], 1, MPI_DOUBLE, exchangePartner, 0, - MPI_COMM_WORLD, MPI_STATUS_IGNORE); + MPI_Send(&buffer.totalVirial.realTens[i][j], 1, MPI_DOUBLE, + exchangePartner, 0, MPI_COMM_WORLD); + MPI_Recv(&mySystemPotential.totalVirial.realTens[i][j], 1, MPI_DOUBLE, + exchangePartner, 0, MPI_COMM_WORLD, MPI_STATUS_IGNORE); } else { - MPI_Recv(&mySystemPotential.totalVirial.realTens[i][j], 1, MPI_DOUBLE, exchangePartner, 0, - MPI_COMM_WORLD, MPI_STATUS_IGNORE); - MPI_Send(&buffer.totalVirial.realTens[i][j], 1, MPI_DOUBLE, exchangePartner, 0, - MPI_COMM_WORLD); + MPI_Recv(&mySystemPotential.totalVirial.realTens[i][j], 1, MPI_DOUBLE, + exchangePartner, 0, MPI_COMM_WORLD, MPI_STATUS_IGNORE); + MPI_Send(&buffer.totalVirial.realTens[i][j], 1, MPI_DOUBLE, + exchangePartner, 0, MPI_COMM_WORLD); } if (leader) { - MPI_Send(&buffer.totalVirial.recipTens[i][j], 1, MPI_DOUBLE, exchangePartner, 0, - MPI_COMM_WORLD); - MPI_Recv(&mySystemPotential.totalVirial.recipTens[i][j], 1, MPI_DOUBLE, exchangePartner, 0, - MPI_COMM_WORLD, MPI_STATUS_IGNORE); + MPI_Send(&buffer.totalVirial.recipTens[i][j], 1, MPI_DOUBLE, + exchangePartner, 0, MPI_COMM_WORLD); + MPI_Recv(&mySystemPotential.totalVirial.recipTens[i][j], 1, MPI_DOUBLE, + exchangePartner, 0, MPI_COMM_WORLD, MPI_STATUS_IGNORE); } else { - MPI_Recv(&mySystemPotential.totalVirial.recipTens[i][j], 1, MPI_DOUBLE, exchangePartner, 0, - MPI_COMM_WORLD, MPI_STATUS_IGNORE); - MPI_Send(&buffer.totalVirial.recipTens[i][j], 1, MPI_DOUBLE, exchangePartner, 0, - MPI_COMM_WORLD); + MPI_Recv(&mySystemPotential.totalVirial.recipTens[i][j], 1, MPI_DOUBLE, + exchangePartner, 0, MPI_COMM_WORLD, MPI_STATUS_IGNORE); + MPI_Send(&buffer.totalVirial.recipTens[i][j], 1, MPI_DOUBLE, + exchangePartner, 0, MPI_COMM_WORLD); } if (leader) { - MPI_Send(&buffer.totalVirial.corrTens[i][j], 1, MPI_DOUBLE, exchangePartner, 0, - MPI_COMM_WORLD); - MPI_Recv(&mySystemPotential.totalVirial.corrTens[i][j], 1, MPI_DOUBLE, exchangePartner, 0, - MPI_COMM_WORLD, MPI_STATUS_IGNORE); + MPI_Send(&buffer.totalVirial.corrTens[i][j], 1, MPI_DOUBLE, + exchangePartner, 0, MPI_COMM_WORLD); + MPI_Recv(&mySystemPotential.totalVirial.corrTens[i][j], 1, MPI_DOUBLE, + exchangePartner, 0, MPI_COMM_WORLD, MPI_STATUS_IGNORE); } else { - MPI_Recv(&mySystemPotential.totalVirial.corrTens[i][j], 1, MPI_DOUBLE, exchangePartner, 0, - MPI_COMM_WORLD, MPI_STATUS_IGNORE); - MPI_Send(&buffer.totalVirial.corrTens[i][j], 1, MPI_DOUBLE, exchangePartner, 0, - MPI_COMM_WORLD); + MPI_Recv(&mySystemPotential.totalVirial.corrTens[i][j], 1, MPI_DOUBLE, + exchangePartner, 0, MPI_COMM_WORLD, MPI_STATUS_IGNORE); + MPI_Send(&buffer.totalVirial.corrTens[i][j], 1, MPI_DOUBLE, + exchangePartner, 0, MPI_COMM_WORLD); } } } @@ -999,49 +989,47 @@ void ParallelTemperingUtilities::exchangeVirials(SystemPotential & mySystemPoten if (leader) { MPI_Send(&buffer.boxVirial[b].total, 1, MPI_DOUBLE, exchangePartner, 0, MPI_COMM_WORLD); - MPI_Recv(&mySystemPotential.boxVirial[b].total, 1, MPI_DOUBLE, exchangePartner, 0, - MPI_COMM_WORLD, MPI_STATUS_IGNORE); + MPI_Recv(&mySystemPotential.boxVirial[b].total, 1, MPI_DOUBLE, + exchangePartner, 0, MPI_COMM_WORLD, MPI_STATUS_IGNORE); } else { - MPI_Recv(&mySystemPotential.boxVirial[b].total, 1, MPI_DOUBLE, exchangePartner, 0, - MPI_COMM_WORLD, MPI_STATUS_IGNORE); + MPI_Recv(&mySystemPotential.boxVirial[b].total, 1, MPI_DOUBLE, + exchangePartner, 0, MPI_COMM_WORLD, MPI_STATUS_IGNORE); MPI_Send(&buffer.boxVirial[b].total, 1, MPI_DOUBLE, exchangePartner, 0, MPI_COMM_WORLD); } if (leader) { - MPI_Send(&buffer.boxVirial[b].totalElect, 1, MPI_DOUBLE, exchangePartner, 0, - MPI_COMM_WORLD); - MPI_Recv(&mySystemPotential.boxVirial[b].totalElect, 1, MPI_DOUBLE, exchangePartner, 0, - MPI_COMM_WORLD, MPI_STATUS_IGNORE); + MPI_Send(&buffer.boxVirial[b].totalElect, 1, MPI_DOUBLE, exchangePartner, + 0, MPI_COMM_WORLD); + MPI_Recv(&mySystemPotential.boxVirial[b].totalElect, 1, MPI_DOUBLE, + exchangePartner, 0, MPI_COMM_WORLD, MPI_STATUS_IGNORE); } else { - MPI_Recv(&mySystemPotential.boxVirial[b].totalElect, 1, MPI_DOUBLE, exchangePartner, 0, - MPI_COMM_WORLD, MPI_STATUS_IGNORE); - MPI_Send(&buffer.boxVirial[b].totalElect, 1, MPI_DOUBLE, exchangePartner, 0, - MPI_COMM_WORLD); + MPI_Recv(&mySystemPotential.boxVirial[b].totalElect, 1, MPI_DOUBLE, + exchangePartner, 0, MPI_COMM_WORLD, MPI_STATUS_IGNORE); + MPI_Send(&buffer.boxVirial[b].totalElect, 1, MPI_DOUBLE, exchangePartner, + 0, MPI_COMM_WORLD); } - if (leader) { - MPI_Send(&buffer.boxVirial[b].correction, 1, MPI_DOUBLE, exchangePartner, 0, - MPI_COMM_WORLD); - MPI_Recv(&mySystemPotential.boxVirial[b].correction, 1, MPI_DOUBLE, exchangePartner, 0, - MPI_COMM_WORLD, MPI_STATUS_IGNORE); + MPI_Send(&buffer.boxVirial[b].correction, 1, MPI_DOUBLE, exchangePartner, + 0, MPI_COMM_WORLD); + MPI_Recv(&mySystemPotential.boxVirial[b].correction, 1, MPI_DOUBLE, + exchangePartner, 0, MPI_COMM_WORLD, MPI_STATUS_IGNORE); } else { - MPI_Recv(&mySystemPotential.boxVirial[b].correction, 1, MPI_DOUBLE, exchangePartner, 0, - MPI_COMM_WORLD, MPI_STATUS_IGNORE); - MPI_Send(&buffer.boxVirial[b].correction, 1, MPI_DOUBLE, exchangePartner, 0, - MPI_COMM_WORLD); + MPI_Recv(&mySystemPotential.boxVirial[b].correction, 1, MPI_DOUBLE, + exchangePartner, 0, MPI_COMM_WORLD, MPI_STATUS_IGNORE); + MPI_Send(&buffer.boxVirial[b].correction, 1, MPI_DOUBLE, exchangePartner, + 0, MPI_COMM_WORLD); } - if (leader) { MPI_Send(&buffer.boxVirial[b].inter, 1, MPI_DOUBLE, exchangePartner, 0, MPI_COMM_WORLD); - MPI_Recv(&mySystemPotential.boxVirial[b].inter, 1, MPI_DOUBLE, exchangePartner, 0, - MPI_COMM_WORLD, MPI_STATUS_IGNORE); + MPI_Recv(&mySystemPotential.boxVirial[b].inter, 1, MPI_DOUBLE, + exchangePartner, 0, MPI_COMM_WORLD, MPI_STATUS_IGNORE); } else { - MPI_Recv(&mySystemPotential.boxVirial[b].inter, 1, MPI_DOUBLE, exchangePartner, 0, - MPI_COMM_WORLD, MPI_STATUS_IGNORE); + MPI_Recv(&mySystemPotential.boxVirial[b].inter, 1, MPI_DOUBLE, + exchangePartner, 0, MPI_COMM_WORLD, MPI_STATUS_IGNORE); MPI_Send(&buffer.boxVirial[b].inter, 1, MPI_DOUBLE, exchangePartner, 0, MPI_COMM_WORLD); } @@ -1049,132 +1037,142 @@ void ParallelTemperingUtilities::exchangeVirials(SystemPotential & mySystemPoten if (leader) { MPI_Send(&buffer.boxVirial[b].real, 1, MPI_DOUBLE, exchangePartner, 0, MPI_COMM_WORLD); - MPI_Recv(&mySystemPotential.boxVirial[b].real, 1, MPI_DOUBLE, exchangePartner, 0, - MPI_COMM_WORLD, MPI_STATUS_IGNORE); + MPI_Recv(&mySystemPotential.boxVirial[b].real, 1, MPI_DOUBLE, + exchangePartner, 0, MPI_COMM_WORLD, MPI_STATUS_IGNORE); } else { - MPI_Recv(&mySystemPotential.boxVirial[b].real, 1, MPI_DOUBLE, exchangePartner, 0, - MPI_COMM_WORLD, MPI_STATUS_IGNORE); + MPI_Recv(&mySystemPotential.boxVirial[b].real, 1, MPI_DOUBLE, + exchangePartner, 0, MPI_COMM_WORLD, MPI_STATUS_IGNORE); MPI_Send(&buffer.boxVirial[b].real, 1, MPI_DOUBLE, exchangePartner, 0, MPI_COMM_WORLD); } - if (leader) { MPI_Send(&buffer.boxVirial[b].recip, 1, MPI_DOUBLE, exchangePartner, 0, MPI_COMM_WORLD); - MPI_Recv(&mySystemPotential.boxVirial[b].recip, 1, MPI_DOUBLE, exchangePartner, 0, - MPI_COMM_WORLD, MPI_STATUS_IGNORE); + MPI_Recv(&mySystemPotential.boxVirial[b].recip, 1, MPI_DOUBLE, + exchangePartner, 0, MPI_COMM_WORLD, MPI_STATUS_IGNORE); } else { - MPI_Recv(&mySystemPotential.boxVirial[b].recip, 1, MPI_DOUBLE, exchangePartner, 0, - MPI_COMM_WORLD, MPI_STATUS_IGNORE); + MPI_Recv(&mySystemPotential.boxVirial[b].recip, 1, MPI_DOUBLE, + exchangePartner, 0, MPI_COMM_WORLD, MPI_STATUS_IGNORE); MPI_Send(&buffer.boxVirial[b].recip, 1, MPI_DOUBLE, exchangePartner, 0, MPI_COMM_WORLD); } - if (leader) { MPI_Send(&buffer.boxVirial[b].self, 1, MPI_DOUBLE, exchangePartner, 0, MPI_COMM_WORLD); - MPI_Recv(&mySystemPotential.boxVirial[b].self, 1, MPI_DOUBLE, exchangePartner, 0, - MPI_COMM_WORLD, MPI_STATUS_IGNORE); + MPI_Recv(&mySystemPotential.boxVirial[b].self, 1, MPI_DOUBLE, + exchangePartner, 0, MPI_COMM_WORLD, MPI_STATUS_IGNORE); } else { - MPI_Recv(&mySystemPotential.boxVirial[b].self, 1, MPI_DOUBLE, exchangePartner, 0, - MPI_COMM_WORLD, MPI_STATUS_IGNORE); + MPI_Recv(&mySystemPotential.boxVirial[b].self, 1, MPI_DOUBLE, + exchangePartner, 0, MPI_COMM_WORLD, MPI_STATUS_IGNORE); MPI_Send(&buffer.boxVirial[b].self, 1, MPI_DOUBLE, exchangePartner, 0, MPI_COMM_WORLD); } if (leader) { - MPI_Send(&buffer.boxVirial[b].tc, 1, MPI_DOUBLE, exchangePartner, 0, - MPI_COMM_WORLD); - MPI_Recv(&mySystemPotential.boxVirial[b].tc, 1, MPI_DOUBLE, exchangePartner, 0, - MPI_COMM_WORLD, MPI_STATUS_IGNORE); + MPI_Send(&buffer.boxVirial[b].tailCorrection, 1, MPI_DOUBLE, + exchangePartner, 0, MPI_COMM_WORLD); + MPI_Recv(&mySystemPotential.boxVirial[b].tailCorrection, 1, MPI_DOUBLE, + exchangePartner, 0, MPI_COMM_WORLD, MPI_STATUS_IGNORE); } else { - MPI_Recv(&mySystemPotential.boxVirial[b].tc, 1, MPI_DOUBLE, exchangePartner, 0, - MPI_COMM_WORLD, MPI_STATUS_IGNORE); - MPI_Send(&buffer.boxVirial[b].tc, 1, MPI_DOUBLE, exchangePartner, 0, - MPI_COMM_WORLD); + MPI_Recv(&mySystemPotential.boxVirial[b].tailCorrection, 1, MPI_DOUBLE, + exchangePartner, 0, MPI_COMM_WORLD, MPI_STATUS_IGNORE); + MPI_Send(&buffer.boxVirial[b].tailCorrection, 1, MPI_DOUBLE, + exchangePartner, 0, MPI_COMM_WORLD); } for (int i = 0; i < 3; i++) { for (int j = 0; j < 3; j++) { if (leader) { - MPI_Send(&buffer.boxVirial[b].totalTens[i][j], 1, MPI_DOUBLE, exchangePartner, 0, - MPI_COMM_WORLD); - MPI_Recv(&mySystemPotential.boxVirial[b].totalTens[i][j], 1, MPI_DOUBLE, exchangePartner, 0, - MPI_COMM_WORLD, MPI_STATUS_IGNORE); + MPI_Send(&buffer.boxVirial[b].totalTens[i][j], 1, MPI_DOUBLE, + exchangePartner, 0, MPI_COMM_WORLD); + MPI_Recv(&mySystemPotential.boxVirial[b].totalTens[i][j], 1, + MPI_DOUBLE, exchangePartner, 0, MPI_COMM_WORLD, + MPI_STATUS_IGNORE); } else { - MPI_Recv(&mySystemPotential.boxVirial[b].totalTens[i][j], 1, MPI_DOUBLE, exchangePartner, 0, - MPI_COMM_WORLD, MPI_STATUS_IGNORE); - MPI_Send(&buffer.boxVirial[b].totalTens[i][j], 1, MPI_DOUBLE, exchangePartner, 0, - MPI_COMM_WORLD); + MPI_Recv(&mySystemPotential.boxVirial[b].totalTens[i][j], 1, + MPI_DOUBLE, exchangePartner, 0, MPI_COMM_WORLD, + MPI_STATUS_IGNORE); + MPI_Send(&buffer.boxVirial[b].totalTens[i][j], 1, MPI_DOUBLE, + exchangePartner, 0, MPI_COMM_WORLD); } if (leader) { - MPI_Send(&buffer.boxVirial[b].interTens[i][j], 1, MPI_DOUBLE, exchangePartner, 0, - MPI_COMM_WORLD); - MPI_Recv(&mySystemPotential.boxVirial[b].interTens[i][j], 1, MPI_DOUBLE, exchangePartner, 0, - MPI_COMM_WORLD, MPI_STATUS_IGNORE); + MPI_Send(&buffer.boxVirial[b].interTens[i][j], 1, MPI_DOUBLE, + exchangePartner, 0, MPI_COMM_WORLD); + MPI_Recv(&mySystemPotential.boxVirial[b].interTens[i][j], 1, + MPI_DOUBLE, exchangePartner, 0, MPI_COMM_WORLD, + MPI_STATUS_IGNORE); } else { - MPI_Recv(&mySystemPotential.boxVirial[b].interTens[i][j], 1, MPI_DOUBLE, exchangePartner, 0, - MPI_COMM_WORLD, MPI_STATUS_IGNORE); - MPI_Send(&buffer.boxVirial[b].interTens[i][j], 1, MPI_DOUBLE, exchangePartner, 0, - MPI_COMM_WORLD); + MPI_Recv(&mySystemPotential.boxVirial[b].interTens[i][j], 1, + MPI_DOUBLE, exchangePartner, 0, MPI_COMM_WORLD, + MPI_STATUS_IGNORE); + MPI_Send(&buffer.boxVirial[b].interTens[i][j], 1, MPI_DOUBLE, + exchangePartner, 0, MPI_COMM_WORLD); } if (leader) { - MPI_Send(&buffer.boxVirial[b].realTens[i][j], 1, MPI_DOUBLE, exchangePartner, 0, - MPI_COMM_WORLD); - MPI_Recv(&mySystemPotential.boxVirial[b].realTens[i][j], 1, MPI_DOUBLE, exchangePartner, 0, - MPI_COMM_WORLD, MPI_STATUS_IGNORE); + MPI_Send(&buffer.boxVirial[b].realTens[i][j], 1, MPI_DOUBLE, + exchangePartner, 0, MPI_COMM_WORLD); + MPI_Recv(&mySystemPotential.boxVirial[b].realTens[i][j], 1, + MPI_DOUBLE, exchangePartner, 0, MPI_COMM_WORLD, + MPI_STATUS_IGNORE); } else { - MPI_Recv(&mySystemPotential.boxVirial[b].realTens[i][j], 1, MPI_DOUBLE, exchangePartner, 0, - MPI_COMM_WORLD, MPI_STATUS_IGNORE); - MPI_Send(&buffer.boxVirial[b].realTens[i][j], 1, MPI_DOUBLE, exchangePartner, 0, - MPI_COMM_WORLD); + MPI_Recv(&mySystemPotential.boxVirial[b].realTens[i][j], 1, + MPI_DOUBLE, exchangePartner, 0, MPI_COMM_WORLD, + MPI_STATUS_IGNORE); + MPI_Send(&buffer.boxVirial[b].realTens[i][j], 1, MPI_DOUBLE, + exchangePartner, 0, MPI_COMM_WORLD); } if (leader) { - MPI_Send(&buffer.boxVirial[b].recipTens[i][j], 1, MPI_DOUBLE, exchangePartner, 0, - MPI_COMM_WORLD); - MPI_Recv(&mySystemPotential.boxVirial[b].recipTens[i][j], 1, MPI_DOUBLE, exchangePartner, 0, - MPI_COMM_WORLD, MPI_STATUS_IGNORE); + MPI_Send(&buffer.boxVirial[b].recipTens[i][j], 1, MPI_DOUBLE, + exchangePartner, 0, MPI_COMM_WORLD); + MPI_Recv(&mySystemPotential.boxVirial[b].recipTens[i][j], 1, + MPI_DOUBLE, exchangePartner, 0, MPI_COMM_WORLD, + MPI_STATUS_IGNORE); } else { - MPI_Recv(&mySystemPotential.boxVirial[b].recipTens[i][j], 1, MPI_DOUBLE, exchangePartner, 0, - MPI_COMM_WORLD, MPI_STATUS_IGNORE); - MPI_Send(&buffer.boxVirial[b].recipTens[i][j], 1, MPI_DOUBLE, exchangePartner, 0, - MPI_COMM_WORLD); + MPI_Recv(&mySystemPotential.boxVirial[b].recipTens[i][j], 1, + MPI_DOUBLE, exchangePartner, 0, MPI_COMM_WORLD, + MPI_STATUS_IGNORE); + MPI_Send(&buffer.boxVirial[b].recipTens[i][j], 1, MPI_DOUBLE, + exchangePartner, 0, MPI_COMM_WORLD); } if (leader) { - MPI_Send(&buffer.boxVirial[b].corrTens[i][j], 1, MPI_DOUBLE, exchangePartner, 0, - MPI_COMM_WORLD); - MPI_Recv(&mySystemPotential.boxVirial[b].corrTens[i][j], 1, MPI_DOUBLE, exchangePartner, 0, - MPI_COMM_WORLD, MPI_STATUS_IGNORE); + MPI_Send(&buffer.boxVirial[b].corrTens[i][j], 1, MPI_DOUBLE, + exchangePartner, 0, MPI_COMM_WORLD); + MPI_Recv(&mySystemPotential.boxVirial[b].corrTens[i][j], 1, + MPI_DOUBLE, exchangePartner, 0, MPI_COMM_WORLD, + MPI_STATUS_IGNORE); } else { - MPI_Recv(&mySystemPotential.boxVirial[b].corrTens[i][j], 1, MPI_DOUBLE, exchangePartner, 0, - MPI_COMM_WORLD, MPI_STATUS_IGNORE); - MPI_Send(&buffer.boxVirial[b].corrTens[i][j], 1, MPI_DOUBLE, exchangePartner, 0, - MPI_COMM_WORLD); + MPI_Recv(&mySystemPotential.boxVirial[b].corrTens[i][j], 1, + MPI_DOUBLE, exchangePartner, 0, MPI_COMM_WORLD, + MPI_STATUS_IGNORE); + MPI_Send(&buffer.boxVirial[b].corrTens[i][j], 1, MPI_DOUBLE, + exchangePartner, 0, MPI_COMM_WORLD); } } } } } -void ParallelTemperingUtilities::print_ind(FILE* fplog, const char* leg, int n, const std::vector &ind, const std::vector &bEx) -{ +void ParallelTemperingUtilities::print_ind(FILE *fplog, const char *leg, int n, + const std::vector &ind, + const std::vector &bEx) { int i; fprintf(fplog, "Repl %2s %2d", leg, ind[0]); for (i = 1; i < n; i++) { - fprintf(fplog, " %c %2d", (bEx.empty() != true && bEx[i]) ? 'x' : ' ', ind[i]); + fprintf(fplog, " %c %2d", (bEx.empty() != true && bEx[i]) ? 'x' : ' ', + ind[i]); } fprintf(fplog, "\n"); } -void ParallelTemperingUtilities::print_prob(FILE* fplog, const char* leg, int n, const std::vector &prob) -{ - int i; +void ParallelTemperingUtilities::print_prob(FILE *fplog, const char *leg, int n, + const std::vector &prob) { + int i; char buf[8]; fprintf(fplog, "Repl %2s ", leg); @@ -1189,8 +1187,9 @@ void ParallelTemperingUtilities::print_prob(FILE* fplog, const char* leg, int n, fprintf(fplog, "\n"); } -void ParallelTemperingUtilities::print_count(FILE* fplog, const char* leg, int n, const std::vector &count) -{ +void ParallelTemperingUtilities::print_count(FILE *fplog, const char *leg, + int n, + const std::vector &count) { int i; fprintf(fplog, "Repl %2s ", leg); @@ -1200,9 +1199,10 @@ void ParallelTemperingUtilities::print_count(FILE* fplog, const char* leg, int n fprintf(fplog, "\n"); } -void ParallelTemperingUtilities::print_transition_matrix(FILE* fplog, int n, const std::vector< std::vector > &nmoves, const std::vector &nattempt) -{ - int i, j, ntot; +void ParallelTemperingUtilities::print_transition_matrix( + FILE *fplog, int n, const std::vector> &nmoves, + const std::vector &nattempt) { + int i, j, ntot; float Tprint; ntot = nattempt[0] + nattempt[1]; @@ -1232,16 +1232,15 @@ void ParallelTemperingUtilities::print_transition_matrix(FILE* fplog, int n, con } } -void ParallelTemperingUtilities::print_replica_exchange_statistics(FILE* fplog) -{ +void ParallelTemperingUtilities::print_replica_exchange_statistics( + FILE *fplog) { int i; std::vector nullVec; fprintf(fplog, "\nReplica exchange statistics\n"); if (!bMultiEx) { - - fprintf(fplog, "Repl %d attempts, %d odd, %d even\n", nattempt[0] + nattempt[1], - nattempt[1], nattempt[0]); + fprintf(fplog, "Repl %d attempts, %d odd, %d even\n", + nattempt[0] + nattempt[1], nattempt[1], nattempt[0]); fprintf(fplog, "Repl average probabilities:\n"); for (i = 1; i < ms->worldSize; i++) { @@ -1263,21 +1262,22 @@ void ParallelTemperingUtilities::print_replica_exchange_statistics(FILE* fplog) if (nattempt[i % 2] == 0) { exchangeProbabilities[i] = 0; } else { - exchangeProbabilities[i] = (static_cast(nexchange[i])) / nattempt[i % 2]; + exchangeProbabilities[i] = + (static_cast(nexchange[i])) / nattempt[i % 2]; } } print_ind(fplog, "", ms->worldSize, ind, nullVec); print_prob(fplog, "", ms->worldSize, exchangeProbabilities); fprintf(fplog, "\n"); - } /* print the transition matrix */ print_transition_matrix(fplog, ms->worldSize, nmoves, nattempt); } -void ParallelTemperingUtilities::print_allswitchind(FILE* fplog, int n, const std::vector &pind, const std::vector &allswaps, const std::vector &tmpswap) -{ +void ParallelTemperingUtilities::print_allswitchind( + FILE *fplog, int n, const std::vector &pind, + std::vector &allswaps, std::vector &tmpswap) { int i; for (i = 0; i < n; i++) { @@ -1293,8 +1293,8 @@ void ParallelTemperingUtilities::print_allswitchind(FILE* fplog, int n, const st } fprintf(fplog, "\n"); - /* the "Order After Exchange" is the state label corresponding to the configuration that - started in state listed in order, i.e. + /* the "Order After Exchange" is the state label corresponding to the + configuration that started in state listed in order, i.e. 3 0 1 2 diff --git a/src/ParallelTemperingUtilities.h b/src/ParallelTemperingUtilities.h index 8bb63a507..6e8600960 100644 --- a/src/ParallelTemperingUtilities.h +++ b/src/ParallelTemperingUtilities.h @@ -44,60 +44,82 @@ * \ingroup module_mdrun */ - /******************************************************************************* GPU OPTIMIZED MONTE CARLO (GOMC) 2.51 Copyright (C) 2018 GOMC Group -A copy of the GNU General Public License can be found in the COPYRIGHT.txt -along with this program, also can be found at . +A copy of the GNU General Public License can be found in License.txt +along with this program. also can be found at . ********************************************************************************/ #ifndef ParallelTemperingUtilities_H #define ParallelTemperingUtilities_H -#include "GOMC_Config.h" //For version number +#include "GOMC_Config.h" //For version number #if GOMC_LIB_MPI #include #endif -#include "XYZArray.h" +#include "ConfigSetup.h" #include "ParallelTemperingPreprocessor.h" #include "System.h" -#include "ConfigSetup.h" +#include "XYZArray.h" -class ParallelTemperingUtilities -{ +class ParallelTemperingUtilities { public: - #if GOMC_LIB_MPI - explicit ParallelTemperingUtilities(MultiSim const*const& multisim, System & sys, StaticVals const& statV, ulong parallelTempFreq, ulong parallelTemperingAttemptsPerExchange); + explicit ParallelTemperingUtilities( + MultiSim const *const &multisim, System &sys, StaticVals const &statV, + ulong parallelTempFreq, ulong parallelTemperingAttemptsPerExchange); void evaluateExchangeCriteria(ulong step); - void prepareToDoExchange(const int replica_id, int* maxswap, bool* bThisReplicaExchanged); - void cyclicDecomposition(const std::vector &destinations, std::vector< std::vector > & cyclic, std::vector & incycle, const int nrepl, int * nswap); - void computeExchangeOrder(std::vector< std::vector > & cyclic, std::vector< std::vector > & order, const int nrepl, const int maxswap); - - void conductExchanges(Coordinates & coordCurrRef, COM & comCurrRef, MultiSim const*const& ms, const int & maxSwap, const bool & bThisReplicaExchanged); - void exchangePositionsNonBlocking(Coordinates & myPos, MultiSim const*const& multisim, int exchangePartner); - void exchangeCOMsNonBlocking(COM & myCOMs, MultiSim const*const& multisim, int exchangePartner); - - void exchangePositions(Coordinates & myPos, MultiSim const*const& multisim, int exchangePartner, bool leader); - void exchangeCOMs(COM & myCOMs, MultiSim const*const& multisim, int exchangePartner, bool leader); - void exchangeCellLists(CellList & myCellList, MultiSim const*const& multisim, int exchangePartner, bool leader); - void exchangePotentials(SystemPotential & mySystemPotential, MultiSim const*const& multisim, int exchangePartner, bool leader); - void exchangeVirials(SystemPotential & mySystemPotential, MultiSim const*const& multisim, int exchangePartner, bool leader); - void print_ind(FILE * fplog, const char* leg, int n, const std::vector &ind, const std::vector &bEx); - void print_prob(FILE * fplog, const char* leg, int n, const std::vector &prob); - void print_count(FILE * fplog, const char* leg, int n, const std::vector &count); - void print_transition_matrix(FILE * fplog, int n, const std::vector< std::vector > &nmoves, const std::vector &nattempt); - void print_replica_exchange_statistics(FILE * fplog); - void print_allswitchind(FILE* fplog, int n, const std::vector &pind, const std::vector &allswaps, const std::vector &tmpswap); -#endif + void prepareToDoExchange(const int replica_id, int *maxswap, + bool *bThisReplicaExchanged); + void cyclicDecomposition(const std::vector &destinations, + std::vector> &cyclic, + std::vector &incycle, const int nrepl, + int *nswap); + void computeExchangeOrder(std::vector> &cyclic, + std::vector> &order, + const int nrepl, const int maxswap); + + void conductExchanges(Coordinates &coordCurrRef, COM &comCurrRef, + MultiSim const *const &ms, const int &maxSwap, + const bool &bThisReplicaExchanged); + void exchangePositionsNonBlocking(Coordinates &myPos, + MultiSim const *const &multisim, + int exchangePartner); + void exchangeCOMsNonBlocking(COM &myCOMs, MultiSim const *const &multisim, + int exchangePartner); + + void exchangePositions(Coordinates &myPos, MultiSim const *const &multisim, + int exchangePartner, bool leader); + void exchangeCOMs(COM &myCOMs, MultiSim const *const &multisim, + int exchangePartner, bool leader); + void exchangeCellLists(CellList &myCellList, MultiSim const *const &multisim, + int exchangePartner, bool leader); + void exchangePotentials(SystemPotential &mySystemPotential, + MultiSim const *const &multisim, int exchangePartner, + bool leader); + void exchangeVirials(SystemPotential &mySystemPotential, + MultiSim const *const &multisim, int exchangePartner, + bool leader); + void print_ind(FILE *fplog, const char *leg, int n, + const std::vector &ind, const std::vector &bEx); + void print_prob(FILE *fplog, const char *leg, int n, + const std::vector &prob); + void print_count(FILE *fplog, const char *leg, int n, + const std::vector &count); + void print_transition_matrix(FILE *fplog, int n, + const std::vector> &nmoves, + const std::vector &nattempt); + void print_replica_exchange_statistics(FILE *fplog); + void print_allswitchind(FILE *fplog, int n, const std::vector &pind, + std::vector &allswaps, + std::vector &tmpswap); private: - - MultiSim const*const& ms; + MultiSim const *const &ms; bool bMultiEx; - FILE * fplog; - PRNG & prng; - SystemPotential & sysPotRef; + FILE *fplog; + PRNG &prng; + SystemPotential &sysPotRef; SystemPotential sysPotNew; ulong parallelTempFreq, parallelTemperingAttemptsPerExchange; std::vector global_betas; @@ -110,17 +132,15 @@ class ParallelTemperingUtilities /* For multiex */ std::vector allswaps; std::vector tempswap; - std::vector< std::vector > cyclic; - std::vector< std::vector > order; + std::vector> cyclic; + std::vector> order; std::vector incycle; /* For multiex */ - - -//! Sum of probabilities + //! Sum of probabilities std::vector prob_sum; -//! Number of moves between replicas i and j - std::vector< std::vector > nmoves; + //! Number of moves between replicas i and j + std::vector> nmoves; Coordinates newMolsPos; COM newCOMs; @@ -128,9 +148,10 @@ class ParallelTemperingUtilities #if BOX_TOTAL == 1 std::vector global_energies; #else - std::vector > global_energies; + std::vector> global_energies; #endif +#endif /* GOMC_LIB_MPI */ }; #endif /*ParallelTemperingUtilities_H*/ diff --git a/src/Random123Wrapper.cpp b/src/Random123Wrapper.cpp index b7e01297d..e685e0d81 100644 --- a/src/Random123Wrapper.cpp +++ b/src/Random123Wrapper.cpp @@ -1,80 +1,107 @@ +/****************************************************************************** +GPU OPTIMIZED MONTE CARLO (GOMC) Copyright (C) GOMC Group +A copy of the MIT License can be found in License.txt with this program or at +. +******************************************************************************/ #include "Random123Wrapper.h" + #include "Random123/boxmuller.hpp" +#include "Random123/uniform.hpp" -Random123Wrapper::Random123Wrapper() -{ +Random123Wrapper::Random123Wrapper() { c = {{}}; uk = {{}}; } -void Random123Wrapper::SetStep(ulong step) -{ - uk[0] = step; +inline RNG::ctr_type Random123Wrapper::getRNG(unsigned int counter) { + // Need to use the localc variable to avoid OpenMP race conditions + RNG::ctr_type localc = {{}}; + localc[0] = counter; + localc[1] = GetKeyValue(); + return rng(localc, uk); } -void Random123Wrapper::SetRandomSeed(ulong seedValue) -{ - uk[1] = seedValue; + +void Random123Wrapper::SetStep(ulong step) { uk[0] = step; } + +void Random123Wrapper::SetRandomSeed(ulong seedValue) { uk[1] = seedValue; } + +void Random123Wrapper::SetKey(unsigned int key) { c[1] = key; } + +unsigned int Random123Wrapper::GetStep() const { return uk[0]; } + +unsigned int Random123Wrapper::GetKeyValue() const { return c[1]; } + +unsigned int Random123Wrapper::GetSeedValue() const { return uk[1]; } + +double Random123Wrapper::operator()(unsigned int counter) { + return GetRandomNumber(counter); } -double Random123Wrapper::GetRandomNumber(unsigned int counter) -{ - c[0] = counter; - RNG::key_type k = uk; - RNG::ctr_type r = rng(c, k); - double r01 = r[0] * RAND_INTERVAL; +double Random123Wrapper::GetRandomNumber(unsigned int counter) { + RNG::ctr_type r = getRNG(counter); + double r01 = r123::u01(r[0]); return r01; } -XYZ Random123Wrapper::GetRandomCoords(unsigned int counter) -{ - c[0] = counter; - RNG::key_type k = uk; - RNG::ctr_type r = rng(c, k); +XYZ Random123Wrapper::GetRandomCoords(unsigned int counter) { + RNG::ctr_type r = getRNG(counter); XYZ r01; - r01.x = static_cast(r[0]) * RAND_INTERVAL; - r01.y = static_cast(r[1]) * RAND_INTERVAL; - r01.z = static_cast(r[2]) * RAND_INTERVAL; + r01.x = r123::u01(r[0]); + r01.y = r123::u01(r[1]); + r01.z = r123::u01(r[2]); return r01; } -unsigned int Random123Wrapper::GetStep() -{ - return uk[0]; +double Random123Wrapper::GetSymRandom(unsigned int counter, double bound) { + RNG::ctr_type r = getRNG(counter); + double r01; + r01 = bound * r123::uneg11(r[0]); + return r01; } -unsigned int Random123Wrapper::GetSeedValue() -{ - return uk[1]; +XYZ Random123Wrapper::GetSymRandomCoords(unsigned int counter, double bound) { + RNG::ctr_type r = getRNG(counter); + XYZ r01; + r01.x = bound * r123::uneg11(r[0]); + r01.y = bound * r123::uneg11(r[1]); + r01.z = bound * r123::uneg11(r[2]); + return r01; } -double Random123Wrapper::operator() (unsigned int counter) -{ - return GetRandomNumber(counter); +// Returns a uniformly random point on the unit sphere +XYZ Random123Wrapper::GetRandomCoordsOnSphere(unsigned int counter) { + RNG::ctr_type r = getRNG(counter); + double r01; + // picking phi uniformly will cluster points at poles + // pick u = cos(phi) uniformly instead + // start from r[1] because I used r[0] in GetSymRandom when called in + // multiparticle + double u = r123::uneg11(r[1]); + // theta must be [0, 2pi) ! + double theta = 2.0 * M_PI * r123::u01(r[2]); + double rootTerm = sqrt(1.0 - u * u); + return XYZ(rootTerm * cos(theta), rootTerm * sin(theta), u); } -double Random123Wrapper::GetGaussian(unsigned int counter) -{ - c[0] = counter; - RNG::key_type k = uk; - RNG::ctr_type r = rng(c, k); +double Random123Wrapper::GetGaussian(unsigned int counter) { + RNG::ctr_type r = getRNG(counter); r123::double2 normal2 = r123::boxmuller(r[0], r[1]); return normal2.x; } -double Random123Wrapper::GetGaussianNumber(unsigned int counter, double mean, double stdDev) -{ +double Random123Wrapper::GetGaussianNumber(unsigned int counter, double mean, + double stdDev) { double gNum = this->GetGaussian(counter); return (mean + gNum * stdDev); } -XYZ Random123Wrapper::GetGaussianCoords(unsigned int counter, double mean, double stdDev) -{ - c[0] = counter; - RNG::key_type k = uk; - RNG::ctr_type r = rng(c, k); +XYZ Random123Wrapper::GetGaussianCoords(unsigned int counter, double mean, + double stdDev) { + RNG::ctr_type r = getRNG(counter); r123::double2 normal1 = r123::boxmuller(r[0], r[1]); r123::double2 normal2 = r123::boxmuller(r[2], r[3]); - XYZ normals(mean + normal1.x * stdDev, mean + normal1.y * stdDev, mean + normal2.x * stdDev); + XYZ normals(mean + normal1.x * stdDev, mean + normal1.y * stdDev, + mean + normal2.x * stdDev); return normals; } \ No newline at end of file diff --git a/src/Random123Wrapper.h b/src/Random123Wrapper.h index fa3d5c9b6..cc92fcc6a 100644 --- a/src/Random123Wrapper.h +++ b/src/Random123Wrapper.h @@ -1,32 +1,49 @@ -#pragma once +/****************************************************************************** +GPU OPTIMIZED MONTE CARLO (GOMC) Copyright (C) GOMC Group +A copy of the MIT License can be found in License.txt with this program or at +. +******************************************************************************/ +#ifndef RANDOM123_WRAPPER_H +#define RANDOM123_WRAPPER_H + +#ifdef _MSC_VER +#define R123_NO_SINCOS 1 +#endif -#include #include "BasicTypes.h" #include "Random123/philox.h" typedef r123::Philox4x64 RNG; -static const double RAND_INTERVAL = 1.0/static_cast(ULONG_MAX); -class Random123Wrapper -{ +class Random123Wrapper { public: Random123Wrapper(); void SetStep(ulong step); void SetRandomSeed(ulong seedValue); + void SetKey(unsigned int key); + + unsigned int GetStep() const; + unsigned int GetKeyValue() const; + unsigned int GetSeedValue() const; + double operator()(unsigned int counter); double GetRandomNumber(unsigned int counter); XYZ GetRandomCoords(unsigned int counter); - unsigned int GetStep(); - unsigned int GetSeedValue(); - double operator() (unsigned int counter); + double GetSymRandom(unsigned int counter, double bound); + XYZ GetSymRandomCoords(unsigned int counter, double bound); + XYZ GetRandomCoordsOnSphere(unsigned int counter); double GetGaussian(unsigned int counter); double GetGaussianNumber(unsigned int counter, double mean, double stdDev); XYZ GetGaussianCoords(unsigned int counter, double mean, double stdDev); private: + inline RNG::ctr_type getRNG(unsigned int counter); + RNG::ctr_type c; RNG::key_type uk; RNG rng; -}; \ No newline at end of file +}; + +#endif /*RANDOM123_WRAPPER_H*/ diff --git a/src/Reader.cpp b/src/Reader.cpp index 467d257a9..b77dbf3ed 100644 --- a/src/Reader.cpp +++ b/src/Reader.cpp @@ -1,23 +1,21 @@ -/******************************************************************************* -GPU OPTIMIZED MONTE CARLO (GOMC) 2.70 -Copyright (C) 2018 GOMC Group -A copy of the GNU General Public License can be found in the COPYRIGHT.txt -along with this program, also can be found at . -********************************************************************************/ -#include //value read -#include //for cout - +/****************************************************************************** +GPU OPTIMIZED MONTE CARLO (GOMC) Copyright (C) GOMC Group +A copy of the MIT License can be found in License.txt with this program or at +. +******************************************************************************/ #include "Reader.h" -bool Reader::Read(std::string & firstItem) -{ - while(GoodFileWData() && (file >> firstVal) ) - if ( CheckSkipChars(firstVal) || CheckSkipWords(firstVal) ) +#include //for cout +#include //value read + +bool Reader::Read(std::string &firstItem) { + while (GoodFileWData() && (file >> firstVal)) + if (CheckSkipChars(firstVal) || CheckSkipWords(firstVal)) SkipLine(); else break; - //commented out debug because it only tells us we have successfully - //ignored comments and prints a lot of text to do so + // commented out debug because it only tells us we have successfully + // ignored comments and prints a lot of text to do so /* #ifndef NDEBUG std::streampos pos = file.tellg(); diff --git a/src/Reader.h b/src/Reader.h index 4b29e2715..24e6dc55a 100644 --- a/src/Reader.h +++ b/src/Reader.h @@ -1,27 +1,25 @@ -/******************************************************************************* -GPU OPTIMIZED MONTE CARLO (GOMC) 2.70 -Copyright (C) 2018 GOMC Group -A copy of the GNU General Public License can be found in the COPYRIGHT.txt -along with this program, also can be found at . -********************************************************************************/ +/****************************************************************************** +GPU OPTIMIZED MONTE CARLO (GOMC) Copyright (C) GOMC Group +A copy of the MIT License can be found in License.txt with this program or at +. +******************************************************************************/ #ifndef READER_H #define READER_H -#include //for skipping comparisons, file names etc. -#include //for skipping to end of line. #include //for exit -#include +#include #include #include -#include +#include +#include //for skipping to end of line. +#include //for skipping comparisons, file names etc. #include "BasicTypes.h" //for uint, ulong -#include "StrLib.h" //for str::compare(,) wrapper -#include "VectorLib.h" //For vect::split() string sentence parser +#include "StrLib.h" //for str::compare(,) wrapper +#include "VectorLib.h" //For vect::split() string sentence parser -inline std::ifstream & operator>>(std::ifstream & is, bool & val) -{ +inline std::ifstream &operator>>(std::ifstream &is, bool &val) { is >> std::noboolalpha >> val; if (is.fail()) { is.clear(); @@ -30,15 +28,15 @@ inline std::ifstream & operator>>(std::ifstream & is, bool & val) return is; } -class Reader -{ +class Reader { public: - Reader(std::string const& name, std::string const& alias, - bool useSkipW = false, std::string const*const skipW = NULL, - bool useSkipC = false, std::string const*const skipC = NULL, - const bool crit = true, const bool note = true): - firstVal(""), skipChars(""), skipWordsEnable(false), skipCharsEnable(false) - { + friend inline std::ifstream &operator>>(std::ifstream &is, bool &val); + Reader(std::string const &name, std::string const &alias, + bool useSkipW = false, std::string const *const skipW = NULL, + bool useSkipC = false, std::string const *const skipC = NULL, + const bool crit = true, const bool note = true) + : firstVal(""), skipChars(""), skipWordsEnable(false), + skipCharsEnable(false) { Init(name, alias, crit, note); if (useSkipW && skipW != NULL) { std::string s = *skipW; @@ -50,15 +48,14 @@ class Reader } } - ~Reader(void) - { - if (isOpen) close(); + ~Reader(void) { + if (isOpen) + close(); } - //Set main class vars. - void Init(std::string const& name, std::string const& alias, - const bool crit, const bool note) - { + // Set main class vars. + void Init(std::string const &name, std::string const &alias, const bool crit, + const bool note) { fileName = name; fileAlias = alias; critical = crit; @@ -68,65 +65,60 @@ class Reader nameWAlias = fileAlias + ": \t" + fileName; } - //Open or close a file, with basic protections - void open(void) - { - if (isOpen) return; + // Open or close a file, with basic protections + void open(void) { + if (isOpen) + return; file.open(fileName.c_str(), std::ios::in); CheckFileState(true, "...could not be opened.", "Reading from "); } - void close(void) - { - if (!isOpen) return; + void close(void) { + if (!isOpen) + return; file.close(); } - //Go to start of file - void FileStartOver(void) - { + // Go to start of file + void FileStartOver(void) { file.clear(); file.seekg(0, std::ios::beg); } - void SkipLine(void) - { + void SkipLine(void) { file.ignore(std::numeric_limits::max(), '\n'); } - void Skip(void) - { + void Skip(void) { if (GoodFileWData()) { std::string dummy; file >> dummy; } } - bool Read(std::string & firstItem); + bool Read(std::string &firstItem); + std::string getFileName() const { return fileName; }; - //Make public to expose object. + // Make public to expose object. std::ifstream file; + protected: - bool GoodFileWData(void) - { + bool GoodFileWData(void) { return file.is_open() && file.good() && !file.eof(); } - void HandleError(std::string const& msg) - { + void HandleError(std::string const &msg) { std::cerr << ((critical) ? "Error " : "Warning ") << nameWAlias << std::endl << msg << std::endl; if (critical) exit(1); } - void HandleNote(std::string const& msg) - { + void HandleNote(std::string const &msg) { std::cout << msg << nameWAlias << std::endl; } - void CheckFileState(const bool expected, - std::string const & errMessage, std::string const& note) - { + void CheckFileState(const bool expected, std::string const &errMessage, + std::string const ¬e) { isOpen = GoodFileWData(); if (isOpen == expected && notify) HandleNote(note); @@ -134,21 +126,18 @@ class Reader HandleError(errMessage); } - //Skip unwanted items -- comments, etc. - void SetSkipWords(std::string const& skipW) - { + // Skip unwanted items -- comments, etc. + void SetSkipWords(std::string const &skipW) { skipWordsEnable = (skipW.length() > 0); vect::split(skipWords, skipW, ' '); } - void SetSkipChars(std::string const& skipC) - { + void SetSkipChars(std::string const &skipC) { skipCharsEnable = (skipC.length() > 0); skipChars = skipC; } - bool CheckSkipChars(std::string const& s) - { + bool CheckSkipChars(std::string const &s) { bool skip = false; if (skipCharsEnable && !skip) for (uint c = 0; c < skipChars.length() && !skip; c++) @@ -156,8 +145,7 @@ class Reader return skip; } - bool CheckSkipWords(std::string const& s) - { + bool CheckSkipWords(std::string const &s) { bool skip = false; if (skipWordsEnable) for (uint w = 0; w < skipWords.size() && !skip; w++) @@ -167,7 +155,7 @@ class Reader std::string firstVal; - //For skipping unwanted items + // For skipping unwanted items std::string skipChars; std::vector skipWords; bool skipWordsEnable, skipCharsEnable; diff --git a/src/SeedReader.h b/src/SeedReader.h index 2b51fd006..cd3ae1bc4 100644 --- a/src/SeedReader.h +++ b/src/SeedReader.h @@ -1,29 +1,26 @@ -/******************************************************************************* -GPU OPTIMIZED MONTE CARLO (GOMC) 2.70 -Copyright (C) 2018 GOMC Group -A copy of the GNU General Public License can be found in the COPYRIGHT.txt -along with this program, also can be found at . -********************************************************************************/ +/****************************************************************************** +GPU OPTIMIZED MONTE CARLO (GOMC) Copyright (C) GOMC Group +A copy of the MIT License can be found in License.txt with this program or at +. +******************************************************************************/ #ifndef SEED_READER_H #define SEED_READER_H #include "Reader.h" struct SeedReader : Reader { + inline SeedReader(std::string const &nm, std::string const &als, + const bool crit, const bool note) + : Reader(nm, als, crit, note) {} - inline SeedReader(std::string const& nm, std::string const& als, - const bool crit, const bool note) : - Reader(nm, als, crit, note) - { - } - - //Keep going until desired var hit. - inline Reader & GotoStep(const ulong step) - { - while (!file.eof() && !RdLn().StrtComp()("STEP")(step).FinComp()) {} + // Keep going until desired var hit. + inline Reader &GotoStep(const ulong step) { + while (!file.eof() && !RdLn().StrtComp()("STEP")(step).FinComp()) { + } if (file.eof()) { printf("ERROR: Step #%u seed value not found in file %s,\n" - "while loading system to restart.\n", step, fileNm.c_str()); + "while loading system to restart.\n", + step, fileNm.c_str()); exit(1); } return *this; diff --git a/src/Setup.h b/src/Setup.h index b27947e47..26a4721bb 100644 --- a/src/Setup.h +++ b/src/Setup.h @@ -1,56 +1,58 @@ -/******************************************************************************* -GPU OPTIMIZED MONTE CARLO (GOMC) 2.70 -Copyright (C) 2018 GOMC Group -A copy of the GNU General Public License can be found in the COPYRIGHT.txt -along with this program, also can be found at . -********************************************************************************/ +/****************************************************************************** +GPU OPTIMIZED MONTE CARLO (GOMC) Copyright (C) GOMC Group +A copy of the MIT License can be found in License.txt with this program or at +. +******************************************************************************/ #ifndef SETUP_H #define SETUP_H -#include //for filename +#include #include +#include //for filename #include "ConfigSetup.h" #include "FFSetup.h" +#include "GOMC_Config.h" //For PT +#include "MolSetup.h" #include "PDBSetup.h" #include "PRNGSetup.h" -#include "MolSetup.h" -#include "GOMC_Config.h" //For PT #include "ParallelTemperingPreprocessor.h" -class Setup -{ +class Setup { public: - //Read order follows each item - ConfigSetup config; //1 - PDBSetup pdb; //2 - FFSetup ff; //4 - PRNGSetup prng; //5 + // Read order follows each item + ConfigSetup config; // 1 + PDBSetup pdb; // 2 + FFSetup ff; // 4 + PRNGSetup prng; // 5 #if GOMC_LIB_MPI - PRNGSetup prngParallelTemp; //4 + PRNGSetup prngParallelTemp; // 4 #endif - MolSetup mol; //5 + MolSetup mol; // 5 - void Init(char const*const configFileName, MultiSim const*const& multisim) - { - //Read in all config data + void Init(char const *const configFileName, MultiSim const *const &multisim) { + // Read in all config data config.Init(configFileName, multisim); - //Read in FF data. + // Read in FF data. ff.Init(config.in.files.param, config.in.ffKind.isCHARMM); - //Read in PDB data + // Read in PDB data pdb.Init(config.in.restart, config.in.files.pdb.name); - //Initialize PRNG + // Initialize PRNG prng.Init(config.in.restart, config.in.prng, config.in.files.seed.name); #if GOMC_LIB_MPI - if(multisim->parallelTemperingEnabled) - prngParallelTemp.Init(config.in.restart, config.in.prngParallelTempering, config.in.files.seed.name); + if (multisim->parallelTemperingEnabled) + prngParallelTemp.Init(config.in.restart, config.in.prngParallelTempering, + config.in.files.seed.name); #endif - //Read molecule data from psf - if(mol.Init(config.in.files.psf.name, config.in.files.psf.defined, pdb.atoms) != 0) { - exit(EXIT_FAILURE); + // Load the MolSetup from checkpoint + if (!config.in.restart.restartFromCheckpoint) { + // Read molecule data from psf + if (mol.Init(config.in.files.psf.name, config.in.files.psf.defined, + pdb.atoms) != 0) { + exit(EXIT_FAILURE); + } + mol.AssignKinds(mol.molVars, ff); } - mol.AssignKinds(mol.molVars, ff); - } }; -#endif +#endif /*SETUP_H*/ diff --git a/src/SimEventFrequency.h b/src/SimEventFrequency.h index 44be753d2..bcb849b27 100644 --- a/src/SimEventFrequency.h +++ b/src/SimEventFrequency.h @@ -1,28 +1,26 @@ -/******************************************************************************* -GPU OPTIMIZED MONTE CARLO (GOMC) 2.70 -Copyright (C) 2018 GOMC Group -A copy of the GNU General Public License can be found in the COPYRIGHT.txt -along with this program, also can be found at . -********************************************************************************/ +/****************************************************************************** +GPU OPTIMIZED MONTE CARLO (GOMC) Copyright (C) GOMC Group +A copy of the MIT License can be found in License.txt with this program or at +. +******************************************************************************/ #ifndef SIM_EVENT_FREQUENCY_H #define SIM_EVENT_FREQUENCY_H -#include "BasicTypes.h" //for ulong +#include "BasicTypes.h" //for ulong #include "ConfigSetup.h" //for event frequencies from config file. struct SimEventFrequency { ulong total, perAdjust, tillEquil, pCalcFreq, parallelTempFreq; bool pressureCalc, parallelTemp; - void Init(config_setup::Step const& s) - { + void Init(config_setup::Step const &s) { total = s.total; perAdjust = s.adjustment; tillEquil = s.equil; pCalcFreq = s.pressureCalcFreq; pressureCalc = s.pressureCalc; #if GOMC_LIB_MPI - parallelTempFreq = s.parallelTempFreq; + parallelTempFreq = s.parallelTempFreq; parallelTemp = s.parallelTemp; #endif } diff --git a/src/Simulation.cpp b/src/Simulation.cpp index 67149d266..32ca0d9b4 100644 --- a/src/Simulation.cpp +++ b/src/Simulation.cpp @@ -1,22 +1,24 @@ -/******************************************************************************* -GPU OPTIMIZED MONTE CARLO (GOMC) 2.70 -Copyright (C) 2018 GOMC Group -A copy of the GNU General Public License can be found in the COPYRIGHT.txt -along with this program, also can be found at . -********************************************************************************/ +/****************************************************************************** +GPU OPTIMIZED MONTE CARLO (GOMC) Copyright (C) GOMC Group +A copy of the MIT License can be found in License.txt with this program or at +. +******************************************************************************/ #include "Simulation.h" -#include "Setup.h" //For setup object -#include "NumLib.h" -#include "EnergyTypes.h" -#include + #include +#include + #include "CUDAMemoryManager.cuh" +#include "EnergyTypes.h" #include "GOMCEventsProfile.h" +#include "NumLib.h" +#include "Setup.h" //For setup object #define EPSILON 0.001 -Simulation::Simulation(char const*const configFileName, MultiSim const*const& multisim): ms(multisim) -{ +Simulation::Simulation(char const *const configFileName, + MultiSim const *const &multisim) + : ms(multisim) { GOMC_EVENT_START(1, GomcProfileEvent::INITIALIZE); GOMC_EVENT_START(1, GomcProfileEvent::READ_INPUT_FILES); set.Init(configFileName, multisim); @@ -25,33 +27,39 @@ Simulation::Simulation(char const*const configFileName, MultiSim const*const& mu totalSteps = set.config.sys.step.total; staticValues = new StaticVals(set); system = new System(*staticValues, set, startStep, multisim); + // Reload from Checkpoint must occur before this line staticValues->Init(set, *system); system->Init(set); // This happens after checkpoint has possible changed startStep // Note: InitStep overwrites checkpoint start step totalSteps += startStep; - //recalc Init for static value for initializing ewald since ewald is - //initialized in system + // recalc Init for static value for initializing ewald since ewald is + // initialized in system staticValues->InitOver(set, *system); system->InitOver(set, staticValues->mol); cpu = new CPUSide(*system, *staticValues, set); - cpu->Init(set.pdb, set.config.in, set.config.out, set.config.sys, set.config.sys.step.equil, - totalSteps, startStep); - - if(totalSteps == 0) { + cpu->Init(set.pdb, set.config.in, set.config.out, set.config.sys, + set.config.sys.step.equil, totalSteps, startStep); + + if (totalSteps == 0) { frameSteps = set.pdb.GetFrameSteps(set.config.in.files.pdb.name); } #if GOMC_LIB_MPI - // set.config.sys.step.parallelTemp is a boolean for enabling/disabling parallel tempering - PTUtils = set.config.sys.step.parallelTemp ? new ParallelTemperingUtilities(ms, *system, *staticValues, set.config.sys.step.parallelTempFreq, set.config.sys.step.parallelTemperingAttemptsPerExchange) : NULL; + // set.config.sys.step.parallelTemp is a boolean for enabling/disabling + // parallel tempering + PTUtils = set.config.sys.step.parallelTemp + ? new ParallelTemperingUtilities( + ms, *system, *staticValues, + set.config.sys.step.parallelTempFreq, + set.config.sys.step.parallelTemperingAttemptsPerExchange) + : NULL; exchangeResults.resize(ms->worldSize, false); #endif GOMC_EVENT_STOP(1, GomcProfileEvent::INITIALIZE); } -Simulation::~Simulation() -{ +Simulation::~Simulation() { GOMC_EVENT_START(1, GomcProfileEvent::DESTRUCTION); delete cpu; delete system; @@ -62,13 +70,20 @@ Simulation::~Simulation() GOMC_EVENT_STOP(1, GomcProfileEvent::DESTRUCTION); } -void Simulation::RunSimulation(void) -{ +void Simulation::RunSimulation(void) { GOMC_EVENT_START(1, GomcProfileEvent::MC_RUN); double startEnergy = system->potential.totalEnergy.total; - if(totalSteps == 0) { - for(int i = 0; i < (int) frameSteps.size(); i++) { - if(i == 0) { + if (!std::isfinite(startEnergy)) { + std::cout + << "Initial system has non-finite energy. This is usually caused" + " by two or more atoms in the initial configuration having " + "identical coordinates. Please correct your input file and rerun.\n"; + + exit(EXIT_FAILURE); + } + if (totalSteps == 0) { + for (int i = 0; i < (int)frameSteps.size(); i++) { + if (i == 0) { cpu->Output(frameSteps[0] - 1); continue; } @@ -81,9 +96,20 @@ void Simulation::RunSimulation(void) system->ChooseAndRunMove(step); cpu->Output(step); - if((step + 1) == cpu->equilSteps) { +#ifndef NDEBUG + Energy en0 = system->potential.boxEnergy[0]; + std::cout << "Step " << step + 1 << ": Box 0 Energies" << std::endl; + std::cout << en0 << std::endl; + if (BOXES_WITH_U_NB > 1) { + Energy en1 = system->potential.boxEnergy[1]; + std::cout << "Step " << step + 1 << ": Box 1 Energies" << std::endl; + std::cout << en1 << std::endl; + } +#endif + + if ((step + 1) == cpu->equilSteps) { double currEnergy = system->potential.totalEnergy.total; - if(std::abs(currEnergy - startEnergy) > 1.0e+10) { + if (std::fabs(currEnergy - startEnergy) > 1.0e+10) { printf("Info: Recalculating the total energies to insure the accuracy" " of the computed \n" " running energies.\n\n"); @@ -94,40 +120,43 @@ void Simulation::RunSimulation(void) #if GOMC_LIB_MPI // - if(staticValues->simEventFreq.parallelTemp && step > cpu->equilSteps && step % staticValues->simEventFreq.parallelTempFreq == 0) { - + if (staticValues->simEventFreq.parallelTemp && step > cpu->equilSteps && + step % staticValues->simEventFreq.parallelTempFreq == 0) { int maxSwap = 0; /* Number of rounds of exchanges needed to deal with any multiple - * exchanges. */ + * exchanges. */ /* Where each replica ends up after the exchange attempt(s). */ /* The order in which multiple exchanges will occur. */ bool bThisReplicaExchanged = false; system->potential = system->calcEnergy.SystemTotal(); PTUtils->evaluateExchangeCriteria(step); - PTUtils->prepareToDoExchange(ms->worldRank, &maxSwap, &bThisReplicaExchanged); - PTUtils->conductExchanges(system->coordinates, system->com, ms, maxSwap, bThisReplicaExchanged); - system->cellList.GridAll(system->boxDimRef, system->coordinates, system->molLookup); + PTUtils->prepareToDoExchange(ms->worldRank, &maxSwap, + &bThisReplicaExchanged); + PTUtils->conductExchanges(system->coordinates, system->com, ms, maxSwap, + bThisReplicaExchanged); + system->cellList.GridAll(system->boxDimRef, system->coordinates, + system->molLookup); if (staticValues->forcefield.ewald) { - for(int box = 0; box < BOX_TOTAL; box++) { - system->calcEwald->BoxReciprocalSums(box, system->coordinates, false); - system->potential.boxEnergy[box].recip = system->calcEwald->BoxReciprocal(box, false); + for (int box = 0; box < BOX_TOTAL; box++) { + system->calcEwald->BoxReciprocalSums(box, system->coordinates); + system->potential.boxEnergy[box].recip = + system->calcEwald->BoxReciprocal(box, false); system->calcEwald->UpdateRecip(box); } } system->potential = system->calcEnergy.SystemTotal(); - } #endif #ifndef NDEBUG - if((step + 1) % 1000 == 0) + if ((step + 1) % 1000 == 0) RecalculateAndCheck(); #endif } GOMC_EVENT_STOP(1, GomcProfileEvent::MC_RUN); - if(!RecalculateAndCheck()) { + if (!RecalculateAndCheck()) { std::cerr << "Warning: Updated energy differs from Recalculated Energy!\n"; } system->PrintAcceptance(); @@ -138,65 +167,82 @@ void Simulation::RunSimulation(void) #endif } -bool Simulation::RecalculateAndCheck(void) -{ +bool Simulation::RecalculateAndCheck(void) { system->calcEwald->UpdateVectorsAndRecipTerms(false); SystemPotential pot = system->calcEnergy.SystemTotal(); bool compare = true; - compare &= num::approximatelyEqual(system->potential.totalEnergy.intraBond, pot.totalEnergy.intraBond, EPSILON); - compare &= num::approximatelyEqual(system->potential.totalEnergy.intraNonbond, pot.totalEnergy.intraNonbond, EPSILON); - compare &= num::approximatelyEqual(system->potential.totalEnergy.inter, pot.totalEnergy.inter, EPSILON); - compare &= num::approximatelyEqual(system->potential.totalEnergy.tc, pot.totalEnergy.tc, EPSILON); - compare &= num::approximatelyEqual(system->potential.totalEnergy.real, pot.totalEnergy.real, EPSILON); - compare &= num::approximatelyEqual(system->potential.totalEnergy.self, pot.totalEnergy.self, EPSILON); - compare &= num::approximatelyEqual(system->potential.totalEnergy.correction, pot.totalEnergy.correction, EPSILON); - compare &= num::approximatelyEqual(system->potential.totalEnergy.recip, pot.totalEnergy.recip, EPSILON); - - if(!compare) { + compare &= num::approximatelyEqual(system->potential.totalEnergy.intraBond, + pot.totalEnergy.intraBond, EPSILON); + compare &= num::approximatelyEqual(system->potential.totalEnergy.intraNonbond, + pot.totalEnergy.intraNonbond, EPSILON); + compare &= num::approximatelyEqual(system->potential.totalEnergy.inter, + pot.totalEnergy.inter, EPSILON); + compare &= + num::approximatelyEqual(system->potential.totalEnergy.tailCorrection, + pot.totalEnergy.tailCorrection, EPSILON); + compare &= num::approximatelyEqual(system->potential.totalEnergy.real, + pot.totalEnergy.real, EPSILON); + compare &= num::approximatelyEqual(system->potential.totalEnergy.self, + pot.totalEnergy.self, EPSILON); + compare &= num::approximatelyEqual(system->potential.totalEnergy.correction, + pot.totalEnergy.correction, EPSILON); + compare &= num::approximatelyEqual(system->potential.totalEnergy.recip, + pot.totalEnergy.recip, EPSILON); + + if (!compare) { std::cout << "=================================================================\n" - << "Energy INTRA B | INTRA NB | INTER | TC | REAL | SELF | CORRECTION | RECIP" + << "Energy INTRA B | INTRA NB | INTER | " + " TC | REAL | SELF | CORRECTION | " + " RECIP" << std::endl - << "System: " - << std::setw(12) << system->potential.totalEnergy.intraBond << " | " - << std::setw(12) << system->potential.totalEnergy.intraNonbond << " | " - << std::setw(12) << system->potential.totalEnergy.inter << " | " - << std::setw(12) << system->potential.totalEnergy.tc << " | " + << "System: " << std::setw(12) + << system->potential.totalEnergy.intraBond << " | " << std::setw(12) + << system->potential.totalEnergy.intraNonbond << " | " << std::setw(12) + << system->potential.totalEnergy.inter << " | " << std::setw(12) + << system->potential.totalEnergy.tailCorrection << " | " << std::setw(12) << system->potential.totalEnergy.real << " | " << std::setw(12) << system->potential.totalEnergy.self << " | " << std::setw(12) << system->potential.totalEnergy.correction << " | " << std::setw(12) << system->potential.totalEnergy.recip << std::endl - << "Recalc: " - << std::setw(12) << pot.totalEnergy.intraBond << " | " + << "Recalc: " << std::setw(12) << pot.totalEnergy.intraBond << " | " << std::setw(12) << pot.totalEnergy.intraNonbond << " | " - << std::setw(12) << pot.totalEnergy.inter << " | " - << std::setw(12) << pot.totalEnergy.tc << " | " - << std::setw(12) << pot.totalEnergy.real << " | " - << std::setw(12) << pot.totalEnergy.self << " | " - << std::setw(12) << pot.totalEnergy.correction << " | " - << std::setw(12) << pot.totalEnergy.recip << std::endl - << "================================================================" - << std::endl << std::endl; + << std::setw(12) << pot.totalEnergy.inter << " | " << std::setw(12) + << pot.totalEnergy.tailCorrection << " | " << std::setw(12) + << pot.totalEnergy.real << " | " << std::setw(12) + << pot.totalEnergy.self << " | " << std::setw(12) + << pot.totalEnergy.correction << " | " << std::setw(12) + << pot.totalEnergy.recip << std::endl + << "=================================================================" + << std::endl + << std::endl; } return compare; } -#if GOMC_GTEST -SystemPotential & Simulation::GetSystemEnergy(void){ - return system->potential; -} +#if GOMC_GTEST || GOMC_GTEST_MPI -MoleculeLookup & Simulation::GetMolLookup(){ - return system->molLookup; -} +SystemPotential &Simulation::GetSystemEnergy(void) { return system->potential; } -ulong Simulation::GetTrueStep(){ - return system->trueStep; -} +MoleculeLookup &Simulation::GetMolLookup() { return system->molLookup; } -ulong Simulation::GetRunSteps(){ - return totalSteps - startStep; -} +MoveSettings &Simulation::GetMoveSettings() { return system->moveSettings; } + +Coordinates &Simulation::GetCoordinates() { return system->coordinates; } + +Velocity &Simulation::GetVelocities() { return system->vel; } + +ExtendedSystem &Simulation::GetXSC() { return system->xsc; } + +PRNG &Simulation::GetPRNG() { return system->prng; } + +Molecules &Simulation::GetMolecules() { return staticValues->mol; } + +BoxDimensions &Simulation::GetBoxDim() { return system->boxDimRef; } + +ulong Simulation::GetTrueStep() { return system->trueStep; } + +ulong Simulation::GetRunSteps() { return totalSteps - startStep; } #endif diff --git a/src/Simulation.h b/src/Simulation.h index 5b1293399..e5934a147 100644 --- a/src/Simulation.h +++ b/src/Simulation.h @@ -1,46 +1,53 @@ -/******************************************************************************* -GPU OPTIMIZED MONTE CARLO (GOMC) 2.70 -Copyright (C) 2018 GOMC Group -A copy of the GNU General Public License can be found in the COPYRIGHT.txt -along with this program, also can be found at . -********************************************************************************/ +/****************************************************************************** +GPU OPTIMIZED MONTE CARLO (GOMC) Copyright (C) GOMC Group +A copy of the MIT License can be found in License.txt with this program or at +. +******************************************************************************/ #ifndef SIMULATION_H #define SIMULATION_H -//Member vars -#include "CPUSide.h" -#include "System.h" -#include "StaticVals.h" +// Member vars #include "BasicTypes.h" -#include "GOMC_Config.h" //For PT +#include "CPUSide.h" +#include "GOMC_Config.h" //For PT #include "ParallelTemperingPreprocessor.h" #include "ParallelTemperingUtilities.h" +#include "StaticVals.h" +#include "System.h" -class Simulation -{ +class Simulation { public: - explicit Simulation(char const*const configFileName, MultiSim const*const& multisim = NULL); + explicit Simulation(char const *const configFileName, + MultiSim const *const &multisim = NULL); ~Simulation(); void RunSimulation(void); bool RecalculateAndCheck(void); - #if GOMC_GTEST - ulong GetTrueStep(); - ulong GetRunSteps(); - MoleculeLookup & GetMolLookup(); - SystemPotential & GetSystemEnergy(void); - #endif +#if GOMC_GTEST || GOMC_GTEST_MPI + + ulong GetTrueStep(); + ulong GetRunSteps(); + MoleculeLookup &GetMolLookup(); + MoveSettings &GetMoveSettings(); + Coordinates &GetCoordinates(); + Velocity &GetVelocities(); + ExtendedSystem &GetXSC(); + BoxDimensions &GetBoxDim(); + SystemPotential &GetSystemEnergy(void); + PRNG &GetPRNG(); + Molecules &GetMolecules(); +#endif private: - StaticVals * staticValues; - System * system; - CPUSide * cpu; + StaticVals *staticValues; + System *system; + CPUSide *cpu; ulong startStep; ulong totalSteps; Setup set; std::vector frameSteps; uint remarksCount; - MultiSim const*const& ms; + MultiSim const *const &ms; #if GOMC_LIB_MPI - ParallelTemperingUtilities * PTUtils; + ParallelTemperingUtilities *PTUtils; std::vector exchangeResults; int parity; #endif diff --git a/src/StaticVals.cpp b/src/StaticVals.cpp index d0adbb49c..4bce0088a 100644 --- a/src/StaticVals.cpp +++ b/src/StaticVals.cpp @@ -1,24 +1,24 @@ -/******************************************************************************* -GPU OPTIMIZED MONTE CARLO (GOMC) 2.70 -Copyright (C) 2018 GOMC Group -A copy of the GNU General Public License can be found in the COPYRIGHT.txt -along with this program, also can be found at . -********************************************************************************/ +/****************************************************************************** +GPU OPTIMIZED MONTE CARLO (GOMC) Copyright (C) GOMC Group +A copy of the MIT License can be found in License.txt with this program or at +. +******************************************************************************/ #include "StaticVals.h" + #include "ConfigSetup.h" //For types directly read from config. file #include "GeomLib.h" #include "Setup.h" //For source of setup data. using namespace geom; -void StaticVals::Init(Setup & set, System& sys) -{ - //Standard inits +void StaticVals::Init(Setup &set, System &sys) { + // Standard inits simEventFreq.Init(set.config.sys.step); forcefield.Init(set); mol.Init(set, forcefield, sys); #ifndef VARIABLE_PARTICLE_NUMBER - molLookup.Init(mol, set.pdb.atoms, forcefield, set.config.in.restart.restartFromCheckpoint); + molLookup.Init(mol, set.pdb.atoms, forcefield, + set.config.in.restart.restartFromCheckpoint); #endif InitMovePercents(set.config.sys.moves); #if ENSEMBLE == GEMC || ENSEMBLE == NPT @@ -28,17 +28,15 @@ void StaticVals::Init(Setup & set, System& sys) #endif } -void StaticVals::InitOver(Setup & set, System& sys) -{ +void StaticVals::InitOver(Setup &set, System &sys) { mol.~Molecules(); mol.Init(set, forcefield, sys); } -void StaticVals::InitMovePercents(config_setup::MovePercents const& perc) -{ +void StaticVals::InitMovePercents(config_setup::MovePercents const &perc) { totalPerc = 0.0; for (uint m = 0; m < mv::MOVE_KINDS_TOTAL; ++m) { - switch(m) { + switch (m) { case mv::DISPLACE: movePerc[m] = perc.displace; break; @@ -67,22 +65,22 @@ void StaticVals::InitMovePercents(config_setup::MovePercents const& perc) movePerc[m] = perc.intraTargetedSwap; break; #ifdef VARIABLE_VOLUME - case mv::VOL_TRANSFER : + case mv::VOL_TRANSFER: movePerc[m] = perc.volume; break; #endif #ifdef VARIABLE_PARTICLE_NUMBER #if ENSEMBLE == GEMC || ENSEMBLE == GCMC - case mv::MOL_TRANSFER : + case mv::MOL_TRANSFER: movePerc[m] = perc.transfer; break; - case mv::MEMC : + case mv::MEMC: movePerc[m] = perc.memc; break; - case mv::NE_MTMC : + case mv::NE_MTMC: movePerc[m] = perc.neMolTransfer; break; - case mv::TARGETED_SWAP : + case mv::TARGETED_SWAP: movePerc[m] = perc.targetedSwap; break; #endif @@ -98,8 +96,7 @@ void StaticVals::InitMovePercents(config_setup::MovePercents const& perc) totalPerc = 1.0; } -void StaticVals::IsBoxOrthogonal(config_setup::Volume const& vol) -{ +void StaticVals::IsBoxOrthogonal(config_setup::Volume const &vol) { double cosAngle[BOX_TOTAL][3]; bool orthogonal[BOX_TOTAL]; @@ -107,7 +104,7 @@ void StaticVals::IsBoxOrthogonal(config_setup::Volume const& vol) double cellLengthX = vol.axis[b].Length(0); double cellLengthY = vol.axis[b].Length(1); double cellLengthZ = vol.axis[b].Length(2); - //Find Cosine Angle of alpha, beta and gamma + // Find Cosine Angle of alpha, beta and gamma cosAngle[b][0] = Dot(vol.axis[b].Get(1), vol.axis[b].Get(2)) / (cellLengthY * cellLengthZ); cosAngle[b][1] = Dot(vol.axis[b].Get(0), vol.axis[b].Get(2)) / @@ -115,16 +112,13 @@ void StaticVals::IsBoxOrthogonal(config_setup::Volume const& vol) cosAngle[b][2] = Dot(vol.axis[b].Get(0), vol.axis[b].Get(1)) / (cellLengthX * cellLengthY); - orthogonal[b] = ((cosAngle[b][0] == 0.0) && - (cosAngle[b][1] == 0.0) && + orthogonal[b] = ((cosAngle[b][0] == 0.0) && (cosAngle[b][1] == 0.0) && (cosAngle[b][2] == 0.0)); isOrthogonal &= orthogonal[b]; } } - -void StaticVals::IsBoxOrthogonal(const double cellAngle[][3]) -{ +void StaticVals::IsBoxOrthogonal(const double cellAngle[][3]) { for (uint b = 0; b < BOX_TOTAL; b++) { bool orthogonal = ((cellAngle[b][0] == 90.0) && (cellAngle[b][1] == 90.0) && (cellAngle[b][2] == 90.0)); @@ -132,20 +126,21 @@ void StaticVals::IsBoxOrthogonal(const double cellAngle[][3]) } } +StaticVals::StaticVals(Setup &set) + : intraMemcVal(set.config.sys.intraMemcVal), + freeEnVal(set.config.sys.freeEn), memcVal(set.config.sys.memcVal), + neMTMCVal(set.config.sys.neMTMCVal), + targetedSwapVal(set.config.sys.targetedSwapCollection), + intraTargetedSwapVal(set.config.sys.intraTargetedSwapCollection) -StaticVals::StaticVals(Setup & set) : intraMemcVal(set.config.sys.intraMemcVal), - freeEnVal(set.config.sys.freeEn), memcVal(set.config.sys.memcVal), - neMTMCVal(set.config.sys.neMTMCVal), targetedSwapVal(set.config.sys.targetedSwapCollection), - intraTargetedSwapVal(set.config.sys.intraTargetedSwapCollection) - { multiParticleEnabled = set.config.sys.moves.multiParticleEnabled; + multiParticleLiquid = set.config.sys.moves.multiParticleLiquid; + multiParticleGas = set.config.sys.moves.multiParticleGas; isOrthogonal = true; - if(set.config.in.restart.enable) { + if (set.config.in.restart.enable) { IsBoxOrthogonal(set.pdb.cryst.cellAngle); } else { IsBoxOrthogonal(set.config.sys.volume); } } - - diff --git a/src/StaticVals.h b/src/StaticVals.h index 8f0c14f17..bb308be80 100644 --- a/src/StaticVals.h +++ b/src/StaticVals.h @@ -1,36 +1,33 @@ -/******************************************************************************* -GPU OPTIMIZED MONTE CARLO (GOMC) 2.70 -Copyright (C) 2018 GOMC Group -A copy of the GNU General Public License can be found in the COPYRIGHT.txt -along with this program, also can be found at . -********************************************************************************/ +/****************************************************************************** +GPU OPTIMIZED MONTE CARLO (GOMC) Copyright (C) GOMC Group +A copy of the MIT License can be found in License.txt with this program or at +. +******************************************************************************/ #ifndef STATIC_VALS_H #define STATIC_VALS_H -//General includes -#include "BasicTypes.h" //For uint +// General includes +#include "BasicTypes.h" //For uint #include "EnsemblePreprocessor.h" //For VARIABLE_ conditional defines -//Initialization variables +// Initialization variables - -//Member variables +// Member variables #include "Forcefield.h" -#include "SimEventFrequency.h" #include "MoleculeLookup.h" #include "Molecules.h" +#include "SimEventFrequency.h" class Setup; class System; -class StaticVals -{ +class StaticVals { public: - StaticVals(Setup & set); - ~StaticVals() {}; - void Init(Setup & set, System& sys); - void InitOver(Setup & set, System& sys); - void IsBoxOrthogonal(config_setup::Volume const& vol); + StaticVals(Setup &set); + ~StaticVals(){}; + void Init(Setup &set, System &sys); + void InitOver(Setup &set, System &sys); + void IsBoxOrthogonal(config_setup::Volume const &vol); void IsBoxOrthogonal(const double cellAngle[][3]); #if ENSEMBLE == GEMC || ENSEMBLE == NPT @@ -40,45 +37,36 @@ class StaticVals #endif bool isOrthogonal; bool multiParticleEnabled; + bool multiParticleLiquid, multiParticleGas; Forcefield forcefield; SimEventFrequency simEventFreq; - //All the static molecule info -- kind, start index + // All the static molecule info -- kind, start index Molecules mol; double movePerc[mv::MOVE_KINDS_TOTAL]; double totalPerc; - config_setup::MEMCVal intraMemcVal; - config_setup::FreeEnergy freeEnVal; + config_setup::MEMCVal intraMemcVal; + config_setup::FreeEnergy freeEnVal; - //Only include these variables if they're static for this ensemble... -#ifndef VARIABLE_PARTICLE_NUMBER + // Only include these variables if they're static for this ensemble... +#ifndef VARIABLE_PARTICLE_NUMBER MoleculeLookup molLookup; #endif -#ifdef VARIABLE_PARTICLE_NUMBER - config_setup::MEMCVal memcVal; - config_setup::NEMTMCVal neMTMCVal; +#ifdef VARIABLE_PARTICLE_NUMBER + config_setup::MEMCVal memcVal; + config_setup::NEMTMCVal neMTMCVal; config_setup::TargetSwapCollection targetedSwapVal, intraTargetedSwapVal; #endif - bool IsEquil(const ulong step) - { - return step >= simEventFreq.tillEquil; - } - bool DoAdjust(const uint move) - { - return move % simEventFreq.perAdjust == 0; - } - uint GetPerAdjust() const - { - return simEventFreq.perAdjust; - } - double AcceptPercent(const uint tempAccept) - { + bool IsEquil(const ulong step) { return step >= simEventFreq.tillEquil; } + bool DoAdjust(const uint move) { return move % simEventFreq.perAdjust == 0; } + uint GetPerAdjust() const { return simEventFreq.perAdjust; } + double AcceptPercent(const uint tempAccept) { return (double)(tempAccept) / (double)(simEventFreq.perAdjust); } - void InitMovePercents(config_setup::MovePercents const& percent); + void InitMovePercents(config_setup::MovePercents const &percent); }; #endif /*STATIC_VALS_H*/ diff --git a/src/SubdividedArray.h b/src/SubdividedArray.h index a3a4e646f..3f8488fab 100644 --- a/src/SubdividedArray.h +++ b/src/SubdividedArray.h @@ -1,83 +1,65 @@ -/******************************************************************************* -GPU OPTIMIZED MONTE CARLO (GOMC) 2.70 -Copyright (C) 2018 GOMC Group -A copy of the GNU General Public License can be found in the COPYRIGHT.txt -along with this program, also can be found at . -********************************************************************************/ -#ifndef SUBDIV_ARRAY -#define SUBDIV_ARRAY +/****************************************************************************** +GPU OPTIMIZED MONTE CARLO (GOMC) Copyright (C) GOMC Group +A copy of the MIT License can be found in License.txt with this program or at +. +******************************************************************************/ +#ifndef SUB_DIVIDED_ARRAY_H +#define SUB_DIVIDED_ARRAY_H #include + #include "BasicTypes.h" -//Common class used for dihedral, sorted kind array, topology arrays, etc. +// Common class used for dihedral, sorted kind array, topology arrays, etc. -class SubdividedArray -{ +class SubdividedArray { public: - SubdividedArray(): start(NULL), subdivCount(0) {} - SubdividedArray(SubdividedArray const& other) - { + SubdividedArray() : start(NULL), subdivCount(0) {} + SubdividedArray(SubdividedArray const &other) { subdivCount = other.subdivCount; start = new uint[other.subdivCount + 1]; - for(uint i = 0; i <= subdivCount; ++i) + for (uint i = 0; i <= subdivCount; ++i) start[i] = other.start[i]; } - void Init(const uint subdiv) - { - if (start != NULL) Cleanup(); + void Init(const uint subdiv) { + if (start != NULL) + Cleanup(); subdivCount = subdiv; start = new uint[subdiv + 1]; } - void Set(const uint div, const uint first, const uint len) - { + void Set(const uint div, const uint first, const uint len) { start[div] = first; start[div + 1] = first + len; } - ~SubdividedArray(void) - { - Cleanup(); - } - void Cleanup(void) - { + ~SubdividedArray(void) { Cleanup(); } + void Cleanup(void) { delete[] start; start = NULL; } - //returns index of the offset-th element of kind - uint Index(const uint kind, const uint offset) const - { + // returns index of the offset-th element of kind + uint Index(const uint kind, const uint offset) const { return start[kind] + offset; } - //Return first el, last el, or length of subdiv - uint Begin(const uint kind) const - { - return start[kind]; - } - uint End(const uint kind) const - { - return start[kind + 1]; - } - uint Length(const uint kind) const - { - return End(kind) - Begin(kind); - } + // Return first el, last el, or length of subdiv + uint Begin(const uint kind) const { return start[kind]; } + uint End(const uint kind) const { return start[kind + 1]; } + uint Length(const uint kind) const { return End(kind) - Begin(kind); } - SubdividedArray& operator=(SubdividedArray other) - { + SubdividedArray &operator=(SubdividedArray other) { subdivCount = other.subdivCount; - unsigned int* tmp = other.start; + unsigned int *tmp = other.start; other.start = start; start = tmp; return *this; } private: - //note start is one longer than subdivCount to account for length of last - //actual element + // note start is one longer than subdivCount to account for length of last + // actual element uint *start, subdivCount; }; -#endif /*SUBDIV_ARRAY*/ +#endif /*SUB_DIVIDED_ARRAY_H*/ diff --git a/src/System.cpp b/src/System.cpp index 186098424..c3b81672d 100644 --- a/src/System.cpp +++ b/src/System.cpp @@ -1,135 +1,123 @@ -/******************************************************************************* -GPU OPTIMIZED MONTE CARLO (GOMC) 2.70 -Copyright (C) 2018 GOMC Group -A copy of the GNU General Public License can be found in the COPYRIGHT.txt -along with this program, also can be found at . -********************************************************************************/ -#include "EnsemblePreprocessor.h" +/****************************************************************************** +GPU OPTIMIZED MONTE CARLO (GOMC) Copyright (C) GOMC Group +A copy of the MIT License can be found in License.txt with this program or at +. +******************************************************************************/ #include "System.h" + #include "CalculateEnergy.h" -#include "EwaldCached.h" -#include "Ewald.h" -#include "NoEwald.h" +#include "ConfigSetup.h" //For types directly read from config. file +#include "CrankShaft.h" #include "EnergyTypes.h" -#include "Setup.h" //For source of setup data. -#include "ConfigSetup.h" //For types directly read from config. file -#include "StaticVals.h" -#include "Molecules.h" //For indexing molecules. -#include "MoveConst.h" //For array of move objects. -#include "MoveBase.h" //For move bases.... -#include "Rotation.h" -#include "Translate.h" -#include "VolumeTransfer.h" -#include "MoleculeTransfer.h" -#include "IntraSwap.h" -#include "MultiParticle.h" -#include "MultiParticleBrownianMotion.h" -#include "Regrowth.h" -#include "MoleculeExchange1.h" -#include "MoleculeExchange2.h" -#include "MoleculeExchange3.h" +#include "EnsemblePreprocessor.h" +#include "Ewald.h" +#include "EwaldCached.h" +#include "GOMCEventsProfile.h" #include "IntraMoleculeExchange1.h" #include "IntraMoleculeExchange2.h" #include "IntraMoleculeExchange3.h" -#include "CrankShaft.h" +#include "IntraSwap.h" #include "IntraTargetedSwap.h" +#include "MoleculeExchange1.h" +#include "MoleculeExchange2.h" +#include "MoleculeExchange2Liq.h" +#include "MoleculeExchange3.h" +#include "MoleculeExchange3Liq.h" +#include "MoleculeTransfer.h" +#include "Molecules.h" //For indexing molecules. +#include "MoveBase.h" //For move bases.... +#include "MoveConst.h" //For array of move objects. +#include "MultiParticle.h" +#include "MultiParticleBrownianMotion.h" #include "NeMTMC.h" +#include "NoEwald.h" +#include "Regrowth.h" +#include "Rotation.h" +#include "Setup.h" //For source of setup data. +#include "StaticVals.h" #include "TargetedSwap.h" -#include "GOMCEventsProfile.h" +#include "Translate.h" +#include "VolumeTransfer.h" -System::System(StaticVals& statics, Setup const& set, - ulong & startStep, - MultiSim const*const& multisim) : - statV(statics), - boxDimRef(*BoxDim(statics.isOrthogonal)), +System::System(StaticVals &statics, Setup &set, ulong &startStep, + MultiSim const *const &multisim) + : statV(statics), boxDimRef(*BoxDim(statics.isOrthogonal)), #ifdef VARIABLE_PARTICLE_NUMBER - molLookupRef(molLookup), + molLookupRef(molLookup), #else - molLookupRef(statics.molLookup), + molLookupRef(statics.molLookup), #endif - prng(molLookupRef), + prng(molLookupRef), #if GOMC_LIB_MPI - ms(multisim), + ms(multisim), #endif - moveSettings(boxDimRef), cellList(statics.mol, boxDimRef), - coordinates(boxDimRef, com, molLookupRef, prng, statics.mol), - com(boxDimRef, coordinates, molLookupRef, statics.mol), - calcEnergy(statics, *this), - checkpointSet(startStep, trueStep, molLookupRef, moveSettings, statics.mol, prng, r123wrapper, set), - vel(statics.forcefield, molLookupRef, statics.mol, prng), - restartFromCheckpoint(set.config.in.restart.restartFromCheckpoint), - startStepRef(startStep) - -{ + moveSettings(boxDimRef), cellList(statics.mol, boxDimRef), + coordinates(boxDimRef, com, molLookupRef, prng, statics.mol), + com(boxDimRef, coordinates, molLookupRef, statics.mol), + calcEnergy(statics, *this), + checkpointSet(startStep, trueStep, molLookupRef, moveSettings, + statics.mol, prng, r123wrapper, set +#if GOMC_LIB_MPI + , + ms->parallelTemperingEnabled, *prngParallelTemp, + ms->replicaInputDirectoryPath +#endif + ), + vel(statics.forcefield, molLookupRef, statics.mol, prng), + restartFromCheckpoint(set.config.in.restart.restartFromCheckpoint), + startStepRef(startStep), trueStep(0) { calcEwald = NULL; #if GOMC_LIB_MPI - if(ms->parallelTemperingEnabled) + if (ms->parallelTemperingEnabled) prngParallelTemp = new PRNG(molLookupRef); #endif + prng.Init(set.prng.prngMaker.prng); + r123wrapper.SetRandomSeed(set.config.in.prng.seed); +#if GOMC_LIB_MPI + if (ms->parallelTemperingEnabled) + prngParallelTemp->Init(set.prngParallelTemp.prngMaker.prng); +#endif + // At this point see if checkpoint is enabled. if so re-initialize + // step, movesettings, prng, original molecule start and kindex arrays, and + // original molecule trajectory indices + if (restartFromCheckpoint) { + checkpointSet.loadCheckpointFile(); + } + // overwrite startStepRef with initStep + if (set.config.sys.step.initStepRead) { + startStepRef = set.config.sys.step.initStep; + } } -System::~System() -{ +System::~System() { if (boxDimensions != NULL) delete boxDimensions; if (calcEwald != NULL) delete calcEwald; - delete moves[mv::DISPLACE]; - delete moves[mv::ROTATE]; - delete moves[mv::MULTIPARTICLE]; - delete moves[mv::MULTIPARTICLE_BM]; - delete moves[mv::INTRA_SWAP]; - delete moves[mv::REGROWTH]; - delete moves[mv::INTRA_MEMC]; - delete moves[mv::CRANKSHAFT]; - delete moves[mv::INTRA_TARGETED_SWAP]; -#if ENSEMBLE == GEMC || ENSEMBLE == NPT - delete moves[mv::VOL_TRANSFER]; -#endif -#if ENSEMBLE == GEMC || ENSEMBLE == GCMC - delete moves[mv::MOL_TRANSFER]; - delete moves[mv::MEMC]; - delete moves[mv::NE_MTMC]; - delete moves[mv::TARGETED_SWAP]; -#endif + for (int m = 0; m < mv::MOVE_KINDS_TOTAL; ++m) { + delete moves[m]; + } #if GOMC_LIB_MPI - if(ms->parallelTemperingEnabled) + if (ms->parallelTemperingEnabled) delete prngParallelTemp; #endif } -void System::Init(Setup & set) -{ - prng.Init(set.prng.prngMaker.prng); - r123wrapper.SetRandomSeed(set.config.in.prng.seed); -#if GOMC_LIB_MPI - if(ms->parallelTemperingEnabled) - prngParallelTemp->Init(set.prngParallelTemp.prngMaker.prng); -#endif +void System::Init(Setup &set) { #ifdef VARIABLE_PARTICLE_NUMBER - molLookup.Init(statV.mol, set.pdb.atoms, statV.forcefield, set.config.in.restart.restartFromCheckpoint); + molLookup.Init(statV.mol, set.pdb.atoms, statV.forcefield, + set.config.in.restart.restartFromCheckpoint); #endif - moveSettings.Init(statV, set.pdb.remarks, molLookupRef.GetNumKind()); + moveSettings.Init(statV, set.pdb.remarks, molLookupRef.GetNumKind(), + set.config.in.restart.restartFromCheckpoint); // allocate memory for atom's velocity if we read the binVelocities vel.Init(set.pdb.atoms, set.config.in); - - // At this point see if checkpoint is enabled. if so re-initialize - // step, movesettings, prng, original molecule start and kindex arrays, and original molecule trajectory indices - if(restartFromCheckpoint) { - checkpointSet.loadCheckpointFile(); - } - // overwrite startStepRef with initStep - if(set.config.sys.step.initStepRead){ - startStepRef = set.config.sys.step.initStep; - } - GOMC_EVENT_START(1, GomcProfileEvent::READ_INPUT_FILES); // set coordinates and velocities for atoms in system xsc.Init(set.pdb, vel, set.config.in, molLookupRef, statV.mol); GOMC_EVENT_STOP(1, GomcProfileEvent::READ_INPUT_FILES); - boxDimensions->Init(set.config.in.restart, - set.config.sys.volume, set.pdb.cryst, - statV.forcefield); + boxDimensions->Init(set.config.in.restart, set.config.sys.volume, + set.pdb.cryst, statV.forcefield); coordinates.InitFromPDB(set.pdb.atoms); com.CalcCOM(); // Allocate space for atom forces @@ -141,11 +129,11 @@ void System::Init(Setup & set) cellList.SetCutoff(); cellList.GridAll(boxDimRef, coordinates, molLookupRef); - //check if we have to use cached version of Ewald or not. + // check if we have to use cached version of Ewald or not. bool ewald = set.config.sys.elect.ewald; #ifdef GOMC_CUDA - if(ewald) + if (ewald) calcEwald = new Ewald(statV, *this); else calcEwald = new NoEwald(statV, *this); @@ -159,24 +147,22 @@ void System::Init(Setup & set) calcEwald = new NoEwald(statV, *this); #endif - //Initialize lambda before calling SystemTotal + // Initialize lambda before calling SystemTotal InitLambda(); calcEnergy.Init(*this); calcEwald->Init(); potential = calcEnergy.SystemTotal(); InitMoves(set); - for(uint m = 0; m < mv::MOVE_KINDS_TOTAL; m++) + for (uint m = 0; m < mv::MOVE_KINDS_TOTAL; m++) moveTime[m] = 0.0; } -void System::InitOver(Setup & set, Molecules & molRef) -{ - if(restartFromCheckpoint) - checkpointSet.InitOver(molRef); +void System::InitOver(Setup &set, Molecules &molRef) { + if (restartFromCheckpoint) + checkpointSet.InitOver(); } -void System::InitMoves(Setup const& set) -{ +void System::InitMoves(Setup const &set) { moves[mv::DISPLACE] = new Translate(*this, statV); moves[mv::MULTIPARTICLE] = new MultiParticle(*this, statV); moves[mv::MULTIPARTICLE_BM] = new MultiParticleBrownian(*this, statV); @@ -185,7 +171,7 @@ void System::InitMoves(Setup const& set) moves[mv::REGROWTH] = new Regrowth(*this, statV); moves[mv::CRANKSHAFT] = new CrankShaft(*this, statV); moves[mv::INTRA_TARGETED_SWAP] = new IntraTargetedSwap(*this, statV); - if(set.config.sys.intraMemcVal.MEMC1) { + if (set.config.sys.intraMemcVal.MEMC1) { moves[mv::INTRA_MEMC] = new IntraMoleculeExchange1(*this, statV); } else if (set.config.sys.intraMemcVal.MEMC2) { moves[mv::INTRA_MEMC] = new IntraMoleculeExchange2(*this, statV); @@ -198,10 +184,14 @@ void System::InitMoves(Setup const& set) #endif #if ENSEMBLE == GEMC || ENSEMBLE == GCMC moves[mv::MOL_TRANSFER] = new MoleculeTransfer(*this, statV); - if(set.config.sys.memcVal.MEMC1) { + if (set.config.sys.memcVal.MEMC1) { moves[mv::MEMC] = new MoleculeExchange1(*this, statV); } else if (set.config.sys.memcVal.MEMC2) { moves[mv::MEMC] = new MoleculeExchange2(*this, statV); + } else if (set.config.sys.memcVal.MEMC2Liq) { + moves[mv::MEMC] = new MoleculeExchange2Liq(*this, statV); + } else if (set.config.sys.memcVal.MEMC3Liq) { + moves[mv::MEMC] = new MoleculeExchange3Liq(*this, statV); } else { moves[mv::MEMC] = new MoleculeExchange3(*this, statV); } @@ -211,29 +201,29 @@ void System::InitMoves(Setup const& set) #endif } -void System::InitLambda() -{ - //Set the pointer to cudaVar and initialize the values +void System::InitLambda() { + // Set the pointer to cudaVar and initialize the values lambdaRef.Init( - #ifdef GOMC_CUDA - statV.forcefield.particles->getCUDAVars() - #endif +#ifdef GOMC_CUDA + statV.forcefield.particles->getCUDAVars() +#endif ); - if(statV.freeEnVal.enable) { + if (statV.freeEnVal.enable) { bool found = false; - for(uint k = 0; k < statV.mol.GetKindsCount(); k++) { + for (uint k = 0; k < statV.mol.GetKindsCount(); k++) { std::string kindName = statV.mol.kinds[k].name; - if(statV.freeEnVal.molType == kindName) { + if (statV.freeEnVal.molType == kindName) { found = true; uint totalMol = molLookupRef.NumKindInBox(k, mv::BOX0); - //In PDB file, molIndex start from 1. + // In PDB file, molIndex start from 1. uint FEmolIndex = statV.freeEnVal.molIndex - 1; - if(totalMol == 0) { + if (totalMol == 0) { found = false; - } else if(totalMol <= FEmolIndex) { - std::cout << "Error: Molecule index " << statV.freeEnVal.molIndex << - " of kind " << kindName << " does not exist in the simulation box!\n"; + } else if (totalMol <= FEmolIndex) { + std::cout << "Error: Molecule index " << statV.freeEnVal.molIndex + << " of kind " << kindName + << " does not exist in the simulation box!\n"; exit(EXIT_FAILURE); } else { uint m = molLookupRef.GetMolNum(FEmolIndex, k, mv::BOX0); @@ -246,20 +236,20 @@ void System::InitLambda() } } - if(!found) { - std::cout << "Error: No molecule of kind " << statV.freeEnVal.molType << - " in the simulation box! \n"; + if (!found) { + std::cout << "Error: No molecule of kind " << statV.freeEnVal.molType + << " in the simulation box! \n"; exit(EXIT_FAILURE); } } } -void System::RecalculateTrajectory(Setup &set, uint frameNum) -{ +void System::RecalculateTrajectory(Setup &set, uint frameNum) { set.pdb.Init(set.config.in.restart, set.config.in.files.pdb.name, frameNum); statV.InitOver(set, *this); #ifdef VARIABLE_PARTICLE_NUMBER - molLookup.Init(statV.mol, set.pdb.atoms, statV.forcefield, set.config.in.restart.restartFromCheckpoint); + molLookup.Init(statV.mol, set.pdb.atoms, statV.forcefield, + set.config.in.restart.restartFromCheckpoint); #endif coordinates.InitFromPDB(set.pdb.atoms); com.CalcCOM(); @@ -269,35 +259,39 @@ void System::RecalculateTrajectory(Setup &set, uint frameNum) potential = calcEnergy.SystemTotal(); } -void System::ChooseAndRunMove(const ulong step) -{ - if(restartFromCheckpoint) - r123wrapper.SetStep(step); - else +void System::ChooseAndRunMove(const ulong step) { + if (restartFromCheckpoint) { + // step - startStepRef = Δstep + // true step + Δstep r123wrapper.SetStep(trueStep + step - startStepRef); + } else { + r123wrapper.SetStep(step); + } double draw = 0; uint majKind = 0; PickMove(majKind, draw); +#ifndef NDEBUG + std::cout << "Step " << step + 1 << ": Picked move #" << majKind << ": " + << str::MoveTypetoStr(majKind) << " move" << std::endl; +#endif time.SetStart(); RunMove(majKind, draw, step); time.SetStop(); moveTime[majKind] += time.GetTimDiff(); } -void System::PickMove(uint & kind, double & draw) -{ +void System::PickMove(uint &kind, double &draw) { prng.PickArbDist(kind, draw, statV.movePerc, statV.totalPerc, mv::MOVE_KINDS_TOTAL); } -void System::RunMove(uint majKind, double draw, const ulong step) -{ - //return now if move targets molecule and there's none in that box. +void System::RunMove(uint majKind, double draw, const ulong step) { + // return now if move targets molecule and there's none in that box. uint rejectState = SetParams(majKind, draw); - //If single atom, redo move as displacement + // If single atom, redo move as displacement if (rejectState == mv::fail_state::ROTATE_ON_SINGLE_ATOM) { majKind = mv::DISPLACE; - Translate * disp = static_cast(moves[mv::DISPLACE]); - Rotate * rot = static_cast(moves[mv::ROTATE]); + Translate *disp = static_cast(moves[mv::DISPLACE]); + Rotate *rot = static_cast(moves[mv::ROTATE]); rejectState = disp->ReplaceRot(*rot); } if (rejectState == mv::fail_state::NO_FAIL) @@ -307,31 +301,22 @@ void System::RunMove(uint majKind, double draw, const ulong step) Accept(majKind, rejectState, step); } -uint System::SetParams(const uint kind, const double draw) -{ +uint System::SetParams(const uint kind, const double draw) { return moves[kind]->Prep(draw, statV.movePerc[kind]); } -uint System::Transform(const uint kind) -{ - return moves[kind]->Transform(); -} +uint System::Transform(const uint kind) { return moves[kind]->Transform(); } -void System::CalcEn(const uint kind) -{ - moves[kind]->CalcEn(); -} +void System::CalcEn(const uint kind) { moves[kind]->CalcEn(); } -void System::Accept(const uint kind, const uint rejectState, const ulong step) -{ +void System::Accept(const uint kind, const uint rejectState, const ulong step) { moves[kind]->Accept(rejectState, step); } -void System::PrintAcceptance() -{ +void System::PrintAcceptance() { std::cout << std::endl; printf("%-24s %-15s", "Move Type", "Mol. Kind"); - for(uint b = 0; b < BOX_TOTAL; b++) { + for (uint b = 0; b < BOX_TOTAL; b++) { sstrm::Converter toStr; std::string numStr = ""; toStr << b; @@ -341,36 +326,19 @@ void System::PrintAcceptance() } std::cout << std::endl; - for(uint m = 0; m < mv::MOVE_KINDS_TOTAL; m++) { - if(statV.movePerc[m] > 0.0) + for (uint m = 0; m < mv::MOVE_KINDS_TOTAL; m++) { + if (statV.movePerc[m] > 0.0) moves[m]->PrintAcceptKind(); } std::cout << std::endl; } -void System::PrintTime() -{ - //std::cout << "MC moves Execution time:\n"; - printf("%-36s %10.4f sec.\n", "Displacement:", moveTime[mv::DISPLACE]); - printf("%-36s %10.4f sec.\n", "Rotation:", moveTime[mv::ROTATE]); - printf("%-36s %10.4f sec.\n", "MultiParticle:", moveTime[mv::MULTIPARTICLE]); - printf("%-36s %10.4f sec.\n", "MultiParticle-Brownian:", moveTime[mv::MULTIPARTICLE_BM]); - printf("%-36s %10.4f sec.\n", "Intra-Swap:", moveTime[mv::INTRA_SWAP]); - printf("%-36s %10.4f sec.\n", "Regrowth:", moveTime[mv::REGROWTH]); - printf("%-36s %10.4f sec.\n", "Intra-MEMC:", moveTime[mv::INTRA_MEMC]); - printf("%-36s %10.4f sec.\n", "Crank-Shaft:", moveTime[mv::CRANKSHAFT]); - printf("%-36s %10.4f sec.\n", "Intra-Targeted-Transfer:", moveTime[mv::INTRA_TARGETED_SWAP]); - -#if ENSEMBLE == GEMC || ENSEMBLE == GCMC - printf("%-36s %10.4f sec.\n", "Mol-Transfer:", - moveTime[mv::MOL_TRANSFER]); - printf("%-36s %10.4f sec.\n", "Targeted-Transfer:", - moveTime[mv::TARGETED_SWAP]); - printf("%-36s %10.4f sec.\n", "MEMC:", moveTime[mv::MEMC]); - printf("%-36s %10.4f sec.\n", "nonEq Mol-Transfer:", moveTime[mv::NE_MTMC]); -#endif -#if ENSEMBLE == GEMC || ENSEMBLE == NPT - printf("%-36s %10.4f sec.\n", "Vol-Transfer:", moveTime[mv::VOL_TRANSFER]); -#endif +void System::PrintTime() { + std::string moveName; + // std::cout << "MC moves Execution time:\n"; + for (auto m = 0; m < mv::MOVE_KINDS_TOTAL; ++m) { + moveName = str::MoveTypetoStr(m) + ':'; + printf("%-36s %10.4f sec.\n", moveName.c_str(), moveTime[m]); + } std::cout << std::endl; } diff --git a/src/System.h b/src/System.h index c2cc801fd..2833af06f 100644 --- a/src/System.h +++ b/src/System.h @@ -1,81 +1,71 @@ -/******************************************************************************* -GPU OPTIMIZED MONTE CARLO (GOMC) 2.70 -Copyright (C) 2018 GOMC Group -A copy of the GNU General Public License can be found in the COPYRIGHT.txt -along with this program, also can be found at . -********************************************************************************/ +/****************************************************************************** +GPU OPTIMIZED MONTE CARLO (GOMC) Copyright (C) GOMC Group +A copy of the MIT License can be found in License.txt with this program or at +. +******************************************************************************/ #ifndef SYSTEM_H #define SYSTEM_H -#include "EnsemblePreprocessor.h" //For VARIABLE_ conditional defines #include "CalculateEnergy.h" -#include "EwaldCached.h" +#include "EnsemblePreprocessor.h" //For VARIABLE_ conditional defines #include "Ewald.h" +#include "EwaldCached.h" #include "NoEwald.h" -//Member variables -#include "EnergyTypes.h" -#include "Coordinates.h" -#include "PRNG.h" +// Member variables +#include "../lib/Lambda.h" +#include "../lib/StrLib.h" #include "BoxDimensions.h" #include "BoxDimensionsNonOrth.h" -#include "MoleculeLookup.h" -#include "MoveSettings.h" #include "CellList.h" -#include "ExtendedSystem.h" +#include "CheckpointSetup.h" #include "Clock.h" -#include "../lib/Lambda.h" +#include "Coordinates.h" +#include "EnergyTypes.h" +#include "ExtendedSystem.h" +#include "MoleculeLookup.h" +#include "MoveSettings.h" +#include "PRNG.h" #include "Random123Wrapper.h" #include "Velocity.h" -#include "CheckpointSetup.h" - - -//Initialization variables +// Initialization variables class Setup; class StaticVals; class MoveBase; class Lambda; -class System -{ +class System { public: - explicit System(StaticVals& statics, Setup const& set, - ulong & startStep, - MultiSim const*const& multisim = NULL); + explicit System(StaticVals &statics, Setup &set, ulong &startStep, + MultiSim const *const &multisim = NULL); - void Init(Setup & setupData); + void Init(Setup &setupData); /* To reinit the checkpointed original molecule starts */ - void InitOver(Setup & set, Molecules & molRef); + void InitOver(Setup &set, Molecules &molRef); - //Runs move, picked at random + // Runs move, picked at random void ChooseAndRunMove(const ulong step); // Recalculate Trajectory - void RecalculateTrajectory(Setup & set, uint frameNum); + void RecalculateTrajectory(Setup &set, uint frameNum); - //print move time + // print move time void PrintTime(); - //print move time + // print move time void PrintAcceptance(); // return ewald - Ewald * GetEwald() - { - return calcEwald; - } + Ewald *GetEwald() { return calcEwald; } // Return the pointer to specific move - MoveBase * GetMoveObject(const uint moveIndex) { - return moves[moveIndex]; - } + MoveBase *GetMoveObject(const uint moveIndex) { return moves[moveIndex]; } - BoxDimensions * BoxDim(const bool isOrthogonal) - { + BoxDimensions *BoxDim(const bool isOrthogonal) { boxDimensions = NULL; - if(isOrthogonal) { + if (isOrthogonal) { boxDimensions = new BoxDimensions(); } else { boxDimensions = new BoxDimensionsNonOrth(); @@ -83,30 +73,30 @@ class System return boxDimensions; } - //NOTE: - //This must also come first... as subsequent values depend on obj. - //That may be in here, i.e. Box Dimensions - StaticVals & statV; + // NOTE: + // This must also come first... as subsequent values depend on obj. + // That may be in here, i.e. Box Dimensions + StaticVals &statV; - //NOTE: - //Important! These must come first, as other objects may depend - //on their val for init! - //Only include these variables if they vary for this ensemble... + // NOTE: + // Important! These must come first, as other objects may depend + // on their val for init! + // Only include these variables if they vary for this ensemble... BoxDimensions *boxDimensions; -#ifdef VARIABLE_PARTICLE_NUMBER +#ifdef VARIABLE_PARTICLE_NUMBER MoleculeLookup molLookup; #endif - //Use as we don't know where they are... - BoxDimensions & boxDimRef; - MoleculeLookup & molLookupRef; + // Use as we don't know where they are... + BoxDimensions &boxDimRef; + MoleculeLookup &molLookupRef; PRNG prng; Random123Wrapper r123wrapper; #if GOMC_LIB_MPI - MultiSim const*const& ms; - PRNG * prngParallelTemp; + MultiSim const *const &ms; + PRNG *prngParallelTemp; #endif MoveSettings moveSettings; @@ -128,25 +118,24 @@ class System /* For checkpoint restoration */ CheckpointSetup checkpointSet; bool restartFromCheckpoint; - ulong & startStepRef, trueStep; - //Procedure to run once move is picked... can also be called directly for - //debugging... + ulong &startStepRef, trueStep; + // Procedure to run once move is picked... can also be called directly for + // debugging... void RunMove(uint majKind, double draw, const ulong step); ~System(); - private: void InitLambda(); - void InitMoves(Setup const& set); - void PickMove(uint & kind, double & draw); + void InitMoves(Setup const &set); + void PickMove(uint &kind, double &draw); uint SetParams(const uint kind, const double draw); uint Transform(const uint kind); void CalcEn(const uint kind); void Accept(const uint kind, const uint rejectState, const ulong step); double moveTime[mv::MOVE_KINDS_TOTAL]; - MoveBase * moves[mv::MOVE_KINDS_TOTAL]; + MoveBase *moves[mv::MOVE_KINDS_TOTAL]; Clock time; }; diff --git a/src/TransformMatrix.h b/src/TransformMatrix.h index 7918437ad..cd509296a 100644 --- a/src/TransformMatrix.h +++ b/src/TransformMatrix.h @@ -1,107 +1,86 @@ -/******************************************************************************* -GPU OPTIMIZED MONTE CARLO (GOMC) 2.70 -Copyright (C) 2018 GOMC Group -A copy of the GNU General Public License can be found in the COPYRIGHT.txt -along with this program, also can be found at . -********************************************************************************/ -#ifndef TRANSFORMMATRIX_H -#define TRANSFORMMATRIX_H +/****************************************************************************** +GPU OPTIMIZED MONTE CARLO (GOMC) Copyright (C) GOMC Group +A copy of the MIT License can be found in License.txt with this program or at +. +******************************************************************************/ +#ifndef TRANSFORM_MATRIX_H +#define TRANSFORM_MATRIX_H #include "BasicTypes.h" -#define _USE_MATH_DEFINES -#include //cos and sin class TransformMatrix; typedef TransformMatrix RotationMatrix; -class TransformMatrix -{ +class TransformMatrix { public: - TransformMatrix() - { - LoadIdentity(); - } - explicit TransformMatrix(double d) - { - SetDiagonal(d); - } - //!Set the rotation matrix to the identity matrix. - void LoadIdentity() - { - SetDiagonal(1.0); - } + TransformMatrix() { LoadIdentity(); } + explicit TransformMatrix(double d) { SetDiagonal(d); } + //! Set the rotation matrix to the identity matrix. + void LoadIdentity() { SetDiagonal(1.0); } void SetDiagonal(double d); + // returns matrix for rotation of theta radians about axis + static TransformMatrix FromAxisAngle(double theta, const XYZ &axis); - - //returns matrix for rotation of theta radians about axis - static TransformMatrix FromAxisAngle(double theta, const XYZ& axis); - - //returns matrix for rotation of theta radians about vector described by - //matrices cross and tensor (more efficient if reusing an axis) + // returns matrix for rotation of theta radians about vector described by + // matrices cross and tensor (more efficient if reusing an axis) static TransformMatrix FromAxisAngle(double theta, - const TransformMatrix& cross, const TransformMatrix& tensor); + const TransformMatrix &cross, + const TransformMatrix &tensor); - //returns matrix such that (vector x vec2) = matrix * vec2 - //for efficient axis-angle rotation using Rodrigues' Formula - static TransformMatrix CrossProduct(const XYZ& vector); + // returns matrix such that (vector x vec2) = matrix * vec2 + // for efficient axis-angle rotation using Rodrigues' Formula + static TransformMatrix CrossProduct(const XYZ &vector); - //returns product of vector and vectorT - //for efficient axis-angle rotation using Rodrigues' Formula - static TransformMatrix TensorProduct(const XYZ& vector); + // returns product of vector and vectorT + // for efficient axis-angle rotation using Rodrigues' Formula + static TransformMatrix TensorProduct(const XYZ &vector); - //returns a uniformly random rotation on SO3 if arguments are uniformly - //random on [0,1]. u1 and u3 can be uniformly random on [0,k] (0 < k < 1) - //for a smaller but still uniformly random rotation + // returns a uniformly random rotation on SO3 if arguments are uniformly + // random on [0,1]. u1 and u3 can be uniformly random on [0,k] (0 < k < 1) + // for a smaller but still uniformly random rotation static TransformMatrix UniformRandom(double u1, double u2, double u3); - /*!Add a rotation transform to the matrix. */ void AddRotationX(double angle); void AddRotationY(double angle); void AddRotationZ(double angle); - //z-x-z Euler angles - beware ye gimbal lock - void AddRotation(const XYZ& rotateBy); - - //!Set the matrix to a change-of-basis rotation from unity - void BasisRotation(const XYZ& u, const XYZ& v, const XYZ& w); + // z-x-z Euler angles - beware ye gimbal lock + void AddRotation(const XYZ &rotateBy); - TransformMatrix operator*(const TransformMatrix& rhs) const; + //! Set the matrix to a change-of-basis rotation from unity + void BasisRotation(const XYZ &u, const XYZ &v, const XYZ &w); - //!Apply the transformation to pos - XYZ Apply(const XYZ& pos) const; + TransformMatrix operator*(const TransformMatrix &rhs) const; + //! Apply the transformation to pos + XYZ Apply(const XYZ &pos) const; - //returns the inverse=transpose of this matrix + // returns the inverse=transpose of this matrix TransformMatrix Inverse() const; - -// private: + // private: static const uint N = 3; double matrix[N][N]; - }; -inline void TransformMatrix::SetDiagonal(double d) -{ - for(uint i = 0; i < N; ++i) { - for(uint j = 0; j < N; ++j) { +inline void TransformMatrix::SetDiagonal(double d) { + for (uint i = 0; i < N; ++i) { + for (uint j = 0; j < N; ++j) { matrix[i][j] = 0.0; } matrix[i][i] = d; } } -inline void TransformMatrix::AddRotation(const XYZ& rotateBy) -{ +inline void TransformMatrix::AddRotation(const XYZ &rotateBy) { AddRotationZ(rotateBy.x); AddRotationX(rotateBy.y); AddRotationZ(rotateBy.z); } -inline void TransformMatrix::AddRotationX(double angle) -{ +inline void TransformMatrix::AddRotationX(double angle) { TransformMatrix rot; double cosine = cos(angle); double sine = sin(angle); @@ -112,8 +91,7 @@ inline void TransformMatrix::AddRotationX(double angle) *this = rot * *this; } -inline void TransformMatrix::AddRotationY(double angle) -{ +inline void TransformMatrix::AddRotationY(double angle) { TransformMatrix rot; double cosine = cos(angle); double sine = sin(angle); @@ -124,8 +102,7 @@ inline void TransformMatrix::AddRotationY(double angle) *this = rot * *this; } -inline void TransformMatrix::AddRotationZ(double angle) -{ +inline void TransformMatrix::AddRotationZ(double angle) { TransformMatrix rot; double cosine = cos(angle); double sine = sin(angle); @@ -136,22 +113,17 @@ inline void TransformMatrix::AddRotationZ(double angle) *this = rot * *this; } -inline XYZ TransformMatrix::Apply(const XYZ& pos) const -{ +inline XYZ TransformMatrix::Apply(const XYZ &pos) const { XYZ result; - result.x = matrix[0][0] * pos.x + matrix[0][1] * pos.y - + matrix[0][2] * pos.z; - result.y = matrix[1][0] * pos.x + matrix[1][1] * pos.y - + matrix[1][2] * pos.z; - result.z = matrix[2][0] * pos.x + matrix[2][1] * pos.y - + matrix[2][2] * pos.z; + result.x = matrix[0][0] * pos.x + matrix[0][1] * pos.y + matrix[0][2] * pos.z; + result.y = matrix[1][0] * pos.x + matrix[1][1] * pos.y + matrix[1][2] * pos.z; + result.z = matrix[2][0] * pos.x + matrix[2][1] * pos.y + matrix[2][2] * pos.z; return result; } -inline void TransformMatrix::BasisRotation(const XYZ& u, - const XYZ& v, const XYZ& w) -{ - //column vectors are the basis vectors +inline void TransformMatrix::BasisRotation(const XYZ &u, const XYZ &v, + const XYZ &w) { + // column vectors are the basis vectors matrix[0][0] = u.x; matrix[1][0] = u.y; matrix[2][0] = u.z; @@ -165,12 +137,12 @@ inline void TransformMatrix::BasisRotation(const XYZ& u, matrix[2][2] = w.z; } -inline TransformMatrix TransformMatrix::operator*(const TransformMatrix& o) const -{ +inline TransformMatrix +TransformMatrix::operator*(const TransformMatrix &o) const { TransformMatrix result(0.0); - for(uint i = 0; i < N; ++i) { - for(uint j = 0; j < N; ++j) { - for(uint k = 0; k < N; ++k) { + for (uint i = 0; i < N; ++i) { + for (uint j = 0; j < N; ++j) { + for (uint k = 0; k < N; ++k) { result.matrix[i][j] += matrix[i][k] * o.matrix[k][j]; } } @@ -178,22 +150,19 @@ inline TransformMatrix TransformMatrix::operator*(const TransformMatrix& o) cons return result; } -inline TransformMatrix TransformMatrix::Inverse() const -{ +inline TransformMatrix TransformMatrix::Inverse() const { TransformMatrix inverse; - //this method does not work in the general case, but it works when we only have - //rotations and translations - //transpose orthogonal rotation section - for(uint i = 0; i < 3; ++i) { - for(uint j = 0; j < 3; ++j) { + // this method does not work in the general case, but it works when we only + // have rotations and translations transpose orthogonal rotation section + for (uint i = 0; i < 3; ++i) { + for (uint j = 0; j < 3; ++j) { inverse.matrix[i][j] = matrix[j][i]; } } return inverse; } -inline TransformMatrix TransformMatrix::CrossProduct(const XYZ& vector) -{ +inline TransformMatrix TransformMatrix::CrossProduct(const XYZ &vector) { TransformMatrix cross; cross.matrix[0][0] = 0.0; cross.matrix[0][1] = -(vector.z); @@ -210,15 +179,14 @@ inline TransformMatrix TransformMatrix::CrossProduct(const XYZ& vector) return cross; } -inline TransformMatrix TransformMatrix::TensorProduct(const XYZ& u) -{ +inline TransformMatrix TransformMatrix::TensorProduct(const XYZ &u) { TransformMatrix tens; - for(uint i = 0; i < 3; ++i) { + for (uint i = 0; i < 3; ++i) { tens.matrix[0][i] = u.x; tens.matrix[1][i] = u.y; tens.matrix[2][i] = u.z; } - for(uint i = 0; i < 3; ++i) { + for (uint i = 0; i < 3; ++i) { tens.matrix[i][0] *= u.x; tens.matrix[i][1] *= u.y; tens.matrix[i][2] *= u.z; @@ -226,64 +194,58 @@ inline TransformMatrix TransformMatrix::TensorProduct(const XYZ& u) return tens; } - -inline TransformMatrix TransformMatrix::FromAxisAngle(double theta, - const TransformMatrix& cross, const TransformMatrix& tensor) -{ +inline TransformMatrix +TransformMatrix::FromAxisAngle(double theta, const TransformMatrix &cross, + const TransformMatrix &tensor) { double c = cos(theta); TransformMatrix r(c); double s = sin(theta); for (uint i = 0; i < N; ++i) { for (uint j = 0; j < N; ++j) { - r.matrix[i][j] += s * cross.matrix[i][j] + - (1 - c) * tensor.matrix[i][j]; + r.matrix[i][j] += s * cross.matrix[i][j] + (1 - c) * tensor.matrix[i][j]; } } return r; } - -inline TransformMatrix TransformMatrix::FromAxisAngle(double theta, const XYZ& axis) -{ +inline TransformMatrix TransformMatrix::FromAxisAngle(double theta, + const XYZ &axis) { return FromAxisAngle(theta, CrossProduct(axis), TensorProduct(axis)); } +// Returns a rotation matrix that is uniformly random in S2 if u1/2/3 are +// uniformly random on [0, 1) +inline TransformMatrix TransformMatrix::UniformRandom(double u1, double u2, + double u3) { + // 6 transcendentals, 17 double multiplies, 9 double adds -//Returns a rotation matrix that is uniformly random in S2 if u1/2/3 are uniformly random -//on [0, 1) -inline TransformMatrix TransformMatrix::UniformRandom(double u1, double u2, double u3) -{ - //6 transcendentals, 17 double multiplies, 9 double adds - - //method from Arvo (1992) - //rotate around the pole (0,0,1), then move the pole to a random - //point in S2 via an inverted Householder reflection - u1 *= 2.0 * M_PI; //theta - magnitude of polar rotation - u1 -= M_PI; //make restricted rotations symmetric for detailed balance - u2 *= 2.0 * M_PI; //phi - direction of pole shift - u3 *= 2.0; //z - magnitude of pole shift + // method from Arvo (1992) + // rotate around the pole (0,0,1), then move the pole to a random + // point in S2 via an inverted Householder reflection + u1 *= 2.0 * M_PI; // theta - magnitude of polar rotation + u1 -= M_PI; // make restricted rotations symmetric for detailed balance + u2 *= 2.0 * M_PI; // phi - direction of pole shift + u3 *= 2.0; // z - magnitude of pole shift double r = sqrt(u3); - //Vector used for reflection - //The reflection matrix is I - V * Transpose(V) - XYZ V(sin(u2) * r, - cos(u2) * r, - sqrt(2.0 - u3)); + // Vector used for reflection + // The reflection matrix is I - V * Transpose(V) + XYZ V(sin(u2) * r, cos(u2) * r, sqrt(2.0 - u3)); double sinTh = sin(u1); double cosTh = cos(u1); - //Vector S = Transpose(V) * R - //R = rotation of theta degrees about z axis + // Vector S = Transpose(V) * R + // R = rotation of theta degrees about z axis double Sx = V.x * cosTh - V.y * sinTh; double Sy = V.x * sinTh + V.y * cosTh; // Sz = V.z - - //Result Matrix = (V * Transpose(V) - I) R + // Result Matrix = (V * Transpose(V) - I) R // = V * Transpose(V) * R - R // = V * S - R - //R is a rotation about the pole - //V * Transpose(V) - I is an inverted reflection to a random point on the sphere + // R is a rotation about the pole + // V * Transpose(V) - I is an inverted reflection to a random point on the + // sphere TransformMatrix result; result.matrix[0][0] = V.x * Sx - cosTh; result.matrix[0][1] = V.x * Sy - sinTh; @@ -298,4 +260,4 @@ inline TransformMatrix TransformMatrix::UniformRandom(double u1, double u2, doub result.matrix[2][2] = 1.0 - u3; return result; } -#endif +#endif /*TRANSFORM_MATRIX_H*/ diff --git a/src/UnitConst.h b/src/UnitConst.h index cd2971c85..7487c8fa0 100644 --- a/src/UnitConst.h +++ b/src/UnitConst.h @@ -1,15 +1,13 @@ -/******************************************************************************* -GPU OPTIMIZED MONTE CARLO (GOMC) 2.70 -Copyright (C) 2018 GOMC Group -A copy of the GNU General Public License can be found in the COPYRIGHT.txt -along with this program, also can be found at . -********************************************************************************/ +/****************************************************************************** +GPU OPTIMIZED MONTE CARLO (GOMC) Copyright (C) GOMC Group +A copy of the MIT License can be found in License.txt with this program or at +. +******************************************************************************/ #ifndef UNIT_CONST_H #define UNIT_CONST_H -//Constants for unit conversion -namespace unit -{ +// Constants for unit conversion +namespace unit { // Boltzmann constant static const double BOLTZMANN = 0.001987191; @@ -59,6 +57,6 @@ static const double K_TO_KJ_PER_MOL = 0.008314462; // static const uint DIMENSIONALITY = 3; -} +} // namespace unit #endif /*UNIT_CONST_H*/ diff --git a/src/Velocity.h b/src/Velocity.h index 4427f6df6..a4e4e27f5 100644 --- a/src/Velocity.h +++ b/src/Velocity.h @@ -1,157 +1,148 @@ -/******************************************************************************* -GPU OPTIMIZED MONTE CARLO (GOMC) 2.70 -Copyright (C) 2018 GOMC Group -A copy of the GNU General Public License can be found in the COPYRIGHT.txt -along with this program, also can be found at . -********************************************************************************/ +/****************************************************************************** +GPU OPTIMIZED MONTE CARLO (GOMC) Copyright (C) GOMC Group +A copy of the MIT License can be found in License.txt with this program or at +. +******************************************************************************/ #ifndef VELOCITY_H #define VELOCITY_H +#include "ConfigSetup.h" #include "Forcefield.h" -#include "XYZArray.h" -#include "Molecules.h" #include "MoleculeLookup.h" +#include "Molecules.h" #include "PDBSetup.h" -#include "ConfigSetup.h" #include "PRNG.h" #include "UnitConst.h" +#include "XYZArray.h" -namespace config_setup -{ - struct Input; +namespace config_setup { +struct Input; } -class Velocity : public XYZArray -{ +class Velocity : public XYZArray { public: - Velocity(Forcefield &ff, MoleculeLookup & molLook, Molecules const& mol, PRNG & prng) : - prngRef(prng), molRef(mol), molLookRef(molLook), hasVelocity(false), - temperature(ff.T_in_K) {} - - void Init(pdb_setup::Atoms const& atoms, config_setup::Input const& inputFile) { - if(inputFile.restart.restartFromBinaryVelFile){ - hasVelocity = true; - //Allocate master array - XYZArray::Init(atoms.beta.size()); - for(int b = 0; b < BOX_TOTAL; ++b) { - updateBoxVelocity[b] = false; - } - } else { - hasVelocity = false; - } - // We dont set the velocity values. We read it from restart - // binary velocity outputted by MD simulation + Velocity(Forcefield &ff, MoleculeLookup &molLook, Molecules const &mol, + PRNG &prng) + : prngRef(prng), molRef(mol), molLookRef(molLook), hasVelocity(false), + temperature(ff.T_in_K) {} + + void Init(pdb_setup::Atoms const &atoms, + config_setup::Input const &inputFile) { + if (inputFile.restart.restartFromBinaryVelFile) { + hasVelocity = true; + // Allocate master array + XYZArray::Init(atoms.beta.size()); + for (int b = 0; b < BOX_TOTAL; ++b) { + updateBoxVelocity[b] = false; + } + } else { + hasVelocity = false; } - - void UpdateBoxVelocity(const uint &box) { - updateBoxVelocity[box] = true; + // We dont set the velocity values. We read it from restart + // binary velocity outputted by MD simulation + } + + void UpdateBoxVelocity(const uint &box) { updateBoxVelocity[box] = true; } + + void UpdateMolVelocity(const uint &mol, const uint &box) { + // Do not do anything if we did not read velocity + // If we performed a move that requires to update all atom's + // velocity, we do not waste time and return + if (!hasVelocity || updateBoxVelocity[box]) { + return; } - void UpdateMolVelocity(const uint &mol, const uint &box) { - // Do not do anything if we did not read velocity - // If we performed a move that requires to update all atom's - // velocity, we do not waste time and return - if(!hasVelocity || updateBoxVelocity[box]) { - return; - } - - molRef.GetRangeStartStop(pStart, pEnd, mol); - for (uint p = pStart; p < pEnd; ++p) { - mass = molRef.GetKind(mol).atomMass[p - pStart]; - this->Set(p, Random_velocity(mass)); - } + molRef.GetRangeStartStop(pStart, pEnd, mol); + for (uint p = pStart; p < pEnd; ++p) { + mass = molRef.GetKind(mol).atomMass[p - pStart]; + this->Set(p, Random_velocity(mass)); + } + } + + void UpdateVelocityInBox(const int box) { + // Do not do anything if we did not read velocity + // If we Did not performed a move that requires to update all atom's + // velocity, we should not update the velocity + if (!updateBoxVelocity[box] || !hasVelocity) { + return; } - void UpdateVelocityInBox(const int box) { - // Do not do anything if we did not read velocity - // If we Did not performed a move that requires to update all atom's - // velocity, we should not update the velocity - if(!updateBoxVelocity[box] || !hasVelocity) { - return; - } - - MoleculeLookup::box_iterator m = molLookRef.BoxBegin(box), - end = molLookRef.BoxEnd(box); - // loop thorugh all molecule in box - while (m != end) { - molRef.GetRangeStartStop(pStart, pEnd, *m); - for (uint p = pStart; p < pEnd; ++p) { - mass = molRef.GetKind(*m).atomMass[p - pStart]; - this->Set(p, Random_velocity(mass)); - } - ++m; - } + MoleculeLookup::box_iterator m = molLookRef.BoxBegin(box), + end = molLookRef.BoxEnd(box); + // loop thorugh all molecule in box + while (m != end) { + molRef.GetRangeStartStop(pStart, pEnd, *m); + for (uint p = pStart; p < pEnd; ++p) { + mass = molRef.GetKind(*m).atomMass[p - pStart]; + this->Set(p, Random_velocity(mass)); + } + ++m; } + } - Velocity& operator=(Velocity const& rhs) - { - this->XYZArray::operator=(rhs); - for(int b = 0; b < BOX_TOTAL; ++b) { - updateBoxVelocity[b] = rhs.updateBoxVelocity[b]; - } - temperature = rhs.temperature; - return *this; + Velocity &operator=(Velocity const &rhs) { + this->XYZArray::operator=(rhs); + for (int b = 0; b < BOX_TOTAL; ++b) { + updateBoxVelocity[b] = rhs.updateBoxVelocity[b]; } + temperature = rhs.temperature; + return *this; + } private: + // The following comment was taken from X-PLOR where + // the following section of code was adapted from. + // NAMD uses same function + // This section generates a Gaussian random + // deviate of 0.0 mean and standard deviation RFD for + // each of the three spatial dimensions. + // The algorithm is a "sum of uniform deviates algorithm" + // which may be found in Abramowitz and Stegun, + // "Handbook of Mathematical Functions", pg 952. + XYZ Random_velocity(const double &mass) { + XYZ vel; + int i; + if (mass <= 0.0) { + kbToverM = 0.0; + } else { + kbToverM = sqrt(temperature * unit::BOLTZMANN / mass); + } - // The following comment was taken from X-PLOR where - // the following section of code was adapted from. - // NAMD uses same function - // This section generates a Gaussian random - // deviate of 0.0 mean and standard deviation RFD for - // each of the three spatial dimensions. - // The algorithm is a "sum of uniform deviates algorithm" - // which may be found in Abramowitz and Stegun, - // "Handbook of Mathematical Functions", pg 952. - XYZ Random_velocity(const double &mass) { - XYZ vel; - int i; - if(mass <= 0.0) { - kbToverM = 0.0; - }else { - kbToverM = sqrt(temperature * unit::BOLTZMANN / mass); - } - - for(randnum=0.0, i=0; i<12; ++i) - { - randnum += prngRef(); - } - - randnum -= 6.0; - vel.x = randnum*kbToverM; - - for(randnum=0.0, i=0; i<12; ++i) - { - randnum += prngRef(); - } - - randnum -= 6.0; - vel.y = randnum*kbToverM; - - for(randnum=0.0, i=0; i<12; ++i) - { - randnum += prngRef(); - } - - randnum -= 6.0; - vel.z = randnum*kbToverM; - - return vel; + for (randnum = 0.0, i = 0; i < 12; ++i) { + randnum += prngRef(); } - PRNG& prngRef; - Molecules const& molRef; - MoleculeLookup & molLookRef; - uint pStart, pEnd; // start and end of atom index - double randnum; // Random number from -6.0 to 6.0 - double kbToverM; // sqrt(Kb*Temp/Mass) - double mass; // Mass of particle - - bool hasVelocity; - bool updateBoxVelocity[BOX_TOTAL]; // update all atom's velocities - double & temperature; // system temperature -}; + randnum -= 6.0; + vel.x = randnum * kbToverM; + for (randnum = 0.0, i = 0; i < 12; ++i) { + randnum += prngRef(); + } + + randnum -= 6.0; + vel.y = randnum * kbToverM; + + for (randnum = 0.0, i = 0; i < 12; ++i) { + randnum += prngRef(); + } + + randnum -= 6.0; + vel.z = randnum * kbToverM; + + return vel; + } + + PRNG &prngRef; + Molecules const &molRef; + MoleculeLookup &molLookRef; + uint pStart, pEnd; // start and end of atom index + double randnum; // Random number from -6.0 to 6.0 + double kbToverM; // sqrt(Kb*Temp/Mass) + double mass; // Mass of particle + + bool hasVelocity; + bool updateBoxVelocity[BOX_TOTAL]; // update all atom's velocities + double &temperature; // system temperature +}; -#endif \ No newline at end of file +#endif /*VELOCITY_H*/ \ No newline at end of file diff --git a/src/Writer.h b/src/Writer.h index cfb3ed7ec..94cbbe09a 100644 --- a/src/Writer.h +++ b/src/Writer.h @@ -1,103 +1,90 @@ -/******************************************************************************* -GPU OPTIMIZED MONTE CARLO (GOMC) 2.70 -Copyright (C) 2018 GOMC Group -A copy of the GNU General Public License can be found in the COPYRIGHT.txt -along with this program, also can be found at . -********************************************************************************/ +/****************************************************************************** +GPU OPTIMIZED MONTE CARLO (GOMC) Copyright (C) GOMC Group +A copy of the MIT License can be found in License.txt with this program or at +. +******************************************************************************/ #ifndef WRITER_H #define WRITER_H -#include //for file names etc. #include //for exit -#include #include +#include #include +#include //for file names etc. -class Writer -{ +class Writer { public: - //Init later... - Writer() {} - //Init now. - Writer(std::string const& name, std::string const& alias, - const bool crit = true, const bool note = true) - { + // Init later... + Writer() { isOpen = false; } + // Init now. + Writer(std::string const &name, std::string const &alias, + const bool crit = true, const bool note = true) { Init(name, alias, crit, note); } - ~Writer(void) - { - if (isOpen) close(); + ~Writer(void) { + if (isOpen) + close(); } - //Set main class vars. - void Init(std::string const& name, std::string const& alias, - const bool crit, const bool note) - { + // Set main class vars. + void Init(std::string const &name, std::string const &alias, const bool crit, + const bool note) { fileName = name; fileAlias = alias; critical = crit; notify = note; isOpen = false; firstWrite = true; - nameWAlias = fileAlias + " file: ./" + fileName; + nameWAlias = fileAlias + " file: ./" + fileName; } - //Open or close a file, with basic protections - void open(void) - { - if (isOpen) return; - file.open(fileName.c_str(), - (firstWrite ? std::ios::out : std::ios::app)); + // Open or close a file, with basic protections + void open(void) { + if (isOpen) + return; + file.open(fileName.c_str(), (firstWrite ? std::ios::out : std::ios::app)); CheckFileState(true, "...could not be opened.", "Writing to "); } - - //Open or close a file, with basic protections - void openOverwrite(void) - { - if (isOpen) return; + // Open or close a file, with basic protections + void openOverwrite(void) { + if (isOpen) + return; file.open(fileName.c_str(), std::ios::out); CheckFileState(true, "...could not be opened.", "Writing to "); } - - void close(void) - { - if (!isOpen) return; + void close(void) { + if (!isOpen) + return; file.close(); CheckFileState(false, "...could not be closed.", "Finished writing "); - //If first write is complete, unset firstWrite flag. + // If first write is complete, unset firstWrite flag. if (firstWrite) firstWrite = false; } - //Make public to expose object. + // Make public to expose object. std::ofstream file; -protected: - bool GoodFileWData(void) - { - return file.is_open() && file.good(); - } +protected: + bool GoodFileWData(void) { return file.is_open() && file.good(); } - void HandleError(std::string const& msg) - { + void HandleError(std::string const &msg) { std::cerr << ((critical) ? "Error " : "Warning ") << nameWAlias << std::endl << msg << std::endl; if (critical) exit(1); } - void HandleNote(std::string const& msg) - { + void HandleNote(std::string const &msg) { std::cout << msg << nameWAlias << std::endl; } - void CheckFileState(const bool expected, - std::string const & errMessage, std::string const& note) - { + void CheckFileState(const bool expected, std::string const &errMessage, + std::string const ¬e) { isOpen = GoodFileWData(); if (isOpen == expected && notify) HandleNote(note); diff --git a/src/XYZArray.h b/src/XYZArray.h index 81a448c55..af5da57b2 100644 --- a/src/XYZArray.h +++ b/src/XYZArray.h @@ -1,82 +1,76 @@ -/******************************************************************************* -GPU OPTIMIZED MONTE CARLO (GOMC) 2.70 -Copyright (C) 2018 GOMC Group -A copy of the GNU General Public License can be found in the COPYRIGHT.txt -along with this program, also can be found at . -********************************************************************************/ +/****************************************************************************** +GPU OPTIMIZED MONTE CARLO (GOMC) Copyright (C) GOMC Group +A copy of the MIT License can be found in License.txt with this program or at +. +******************************************************************************/ #ifndef XYZ_ARRAY_H #define XYZ_ARRAY_H -#include "BasicTypes.h" +#include //for memset, memcpy, etc. #include //for memset, memcpy, etc. -#include //for memset, memcpy, etc. -#include -#include //for swap (most modern compilers) -#include //for swap pre-c++11 compilers + +#include //for swap pre-c++11 compilers +#include //for swap (most modern compilers) + +#include "BasicTypes.h" #ifdef _OPENMP #include #endif #include "EnsemblePreprocessor.h" -//Forward declare to give access to internal arrays. +// Forward declare to give access to internal arrays. class BoxDimensions; - - -//XYZ structure of arrays for more efficient memory access -class XYZArray -{ +// XYZ structure of arrays for more efficient memory access +class XYZArray { public: friend class BoxDimensions; - //Declare a set of coordinates with no data. - XYZArray(void) : x(NULL), y(NULL), z(NULL), count(0), - allocDone(false) {} + // Declare a set of coordinates with no data. + XYZArray(void) : x(NULL), y(NULL), z(NULL), count(0), allocDone(false) {} - //Declare a set of coordinates of an explicit size. - explicit XYZArray(const uint n) - { + // Declare a set of coordinates of an explicit size. + explicit XYZArray(const uint n) { allocDone = false; Init(n); } - XYZArray(const XYZArray& other); - XYZArray& operator=(XYZArray other); - - friend void swap(XYZArray& a1, XYZArray& a2); - ~XYZArray(void) - { - Uninit(); + // Create a struct of arrays from an array of structs + XYZArray(const std::vector &AOS) { + allocDone = false; + Init(AOS.size()); + for (int i = 0; i < AOS.size(); ++i) { + x[i] = AOS[i].x; + y[i] = AOS[i].y; + z[i] = AOS[i].z; + } } - //Wipe out my member arrays + XYZArray(const XYZArray &other); + XYZArray &operator=(XYZArray other); + bool operator==(const XYZArray &other); + + friend void swap(XYZArray &a1, XYZArray &a2); + ~XYZArray(void) { Uninit(); } + + // Wipe out my member arrays void Uninit(); - //Helper function to allocated memory to coordinate arrays. - //Note: this has been laid out as subarrays of master array. + // Helper function to allocated memory to coordinate arrays. + // Note: this has been laid out as subarrays of master array. void Init(const uint n); - //Returns number of elements - uint Count() const - { - return count; - } + // Returns number of elements + uint Count() const { return count; } - //returns a XYZ copy of row i - XYZ operator[](const uint i) const - { - return Get(i); - } + // returns a XYZ copy of row i + XYZ operator[](const uint i) const { return Get(i); } - //returns a XYZ copy of row i - XYZ Get(const uint i) const - { - return XYZ(x[i], y[i], z[i]); - } + // returns a XYZ copy of row i + XYZ Get(const uint i) const { return XYZ(x[i], y[i], z[i]); } - //Returns smallest of x/y/z values in row i - double Min(const uint i) const - { + // Returns smallest of x/y/z values in row i + double Min(const uint i) const { double result = x[i]; if (result > y[i]) result = y[i]; @@ -85,9 +79,8 @@ class XYZArray return result; } - //Returns biggest of x/y/z values in row i - double Max(const uint i) const - { + // Returns biggest of x/y/z values in row i + double Max(const uint i) const { double result = x[i]; if (y[i] > result) result = y[i]; @@ -96,25 +89,20 @@ class XYZArray return result; } - - //Set a specific coordinate to a value. - void Set(const uint i, const double a, const double b, const double c) - { + // Set a specific coordinate to a value. + void Set(const uint i, const double a, const double b, const double c) { x[i] = a; y[i] = b; z[i] = c; } - void SetRange(const uint start, const uint stop, - const double a, const double b, const double c); + void SetRange(const uint start, const uint stop, const double a, + const double b, const double c); - //Set a specific coordinate to a value. - void Set(const uint i, XYZ const& val) - { - Set(i, val.x, val.y, val.z); - } + // Set a specific coordinate to a value. + void Set(const uint i, XYZ const &val) { Set(i, val.x, val.y, val.z); } - void SetRange(const uint start, const uint stop, XYZ const& val); + void SetRange(const uint start, const uint stop, XYZ const &val); void ResetRange(const uint val, const uint stop); @@ -122,234 +110,201 @@ class XYZArray //////////////////////////////////////////////////////////////////// - //Add values in two different arrays. - //Add the value of src[srcI] to this[i] - void Add(XYZArray & src, const uint i, const uint srcI) - { + // Add values in two different arrays. + // Add the value of src[srcI] to this[i] + void Add(XYZArray &src, const uint i, const uint srcI) { x[i] += src.x[srcI]; y[i] += src.y[srcI]; z[i] += src.z[srcI]; } - //return the sum of two rows in two XYZ arrays - XYZ Sum(const XYZArray & src, const uint i, const uint srcI) const - { + // return the sum of two rows in two XYZ arrays + XYZ Sum(const XYZArray &src, const uint i, const uint srcI) const { return XYZ(x[i] + src.x[srcI], y[i] + src.y[srcI], z[i] + src.z[srcI]); } - //Subtract the value of src[srcI] from this[i] - void Sub(XYZArray & src, const uint i, const uint srcI) - { + // Subtract the value of src[srcI] from this[i] + void Sub(XYZArray &src, const uint i, const uint srcI) { x[i] -= src.x[srcI]; y[i] -= src.y[srcI]; z[i] -= src.z[srcI]; } - //returns row i - row j - XYZ Difference(const uint i, const uint j) const - { + // returns row i - row j + XYZ Difference(const uint i, const uint j) const { return XYZ(x[i] - x[j], y[i] - y[j], z[i] - z[j]); } - double DifferenceX(const uint i, const uint j) const - { - return x[i] - x[j]; - } + double DifferenceX(const uint i, const uint j) const { return x[i] - x[j]; } - double DifferenceY(const uint i, const uint j) const - { - return y[i] - y[j]; - } + double DifferenceY(const uint i, const uint j) const { return y[i] - y[j]; } - double DifferenceZ(const uint i, const uint j) const - { - return z[i] - z[j]; - } + double DifferenceZ(const uint i, const uint j) const { return z[i] - z[j]; } - double Length(const uint i) const - { + double Length(const uint i) const { return sqrt(x[i] * x[i] + y[i] * y[i] + z[i] * z[i]); } - //calculate the adjoint and return the determinant + // calculate the adjoint and return the determinant double AdjointMatrix(XYZArray &Inv); - //return the difference of two rows in two XYZ arrays - XYZ Difference(const uint i, XYZArray const& other, - const uint otherI) const - { - return XYZ( x[i] - other.x[otherI], y[i] - other.y[otherI], - z[i] - other.z[otherI]); + // return the difference of two rows in two XYZ arrays + XYZ Difference(const uint i, XYZArray const &other, const uint otherI) const { + return XYZ(x[i] - other.x[otherI], y[i] - other.y[otherI], + z[i] - other.z[otherI]); } - double DifferenceX(const uint i, XYZArray const& other, - const uint otherI) const - { + double DifferenceX(const uint i, XYZArray const &other, + const uint otherI) const { return x[i] - other.x[otherI]; } - double DifferenceY(const uint i, XYZArray const& other, - const uint otherI) const - { + double DifferenceY(const uint i, XYZArray const &other, + const uint otherI) const { return y[i] - other.y[otherI]; } - double DifferenceZ(const uint i, XYZArray const& other, - const uint otherI) const - { + double DifferenceZ(const uint i, XYZArray const &other, + const uint otherI) const { return z[i] - other.z[otherI]; } //////////////////////////////////////////////////////////////////// - //Add row i to row j - void Add(const uint i, const uint j) - { + // Add row i to row j + void Add(const uint i, const uint j) { x[i] += x[j]; y[i] += y[j]; z[i] += z[j]; } - //Subtract row j from row i - void Sub(const uint i, const uint j) - { + // Subtract row j from row i + void Sub(const uint i, const uint j) { x[i] -= x[j]; y[i] -= y[j]; z[i] -= z[j]; } - //Add values to a single element of the array's values. - void Add(const uint i, const double a, const double b, const double c) - { + // Add values to a single element of the array's values. + void Add(const uint i, const double a, const double b, const double c) { x[i] += a; y[i] += b; z[i] += c; } - //Adds XYZ value val to row i - void Add(const uint i, XYZ const& val) - { + // Adds XYZ value val to row i + void Add(const uint i, XYZ const &val) { x[i] += val.x; y[i] += val.y; z[i] += val.z; } // Sub XYZ value val to row i - void Sub(const uint i, XYZ const& val) - { + void Sub(const uint i, XYZ const &val) { x[i] -= val.x; y[i] -= val.y; z[i] -= val.z; } - //Sub values from a single element of the array's values. - void Sub(const uint i, const double a, const double b, const double c) - { + // Sub values from a single element of the array's values. + void Sub(const uint i, const double a, const double b, const double c) { x[i] -= a; y[i] -= b; z[i] -= c; } - //Scale values of a single element of the array's values. - void Scale(const uint i, const double a, const double b, const double c) - { + // Scale values of a single element of the array's values. + void Scale(const uint i, const double a, const double b, const double c) { x[i] *= a; y[i] *= b; z[i] *= c; } - //Add values to a single array. - void Add(const uint i, const double val) - { + // Add values to a single array. + void Add(const uint i, const double val) { x[i] += val; y[i] += val; z[i] += val; } - //Sub to values within an array. - void Sub(const uint i, const double val) - { + // Sub to values within an array. + void Sub(const uint i, const double val) { x[i] -= val; y[i] -= val; z[i] -= val; } - //Multiply values within an array - void Scale(const uint i, const double val) - { + // Multiply values within an array + void Scale(const uint i, const double val) { x[i] *= val; y[i] *= val; z[i] *= val; } - //Multiply values within an array - void Scale(const uint i, XYZ const& val) - { + // Multiply values within an array + void Scale(const uint i, XYZ const &val) { x[i] *= val.x; y[i] *= val.y; z[i] *= val.z; } - //Add a constant transform x+a, y+b... to range of values. - void AddRange(const uint start, const uint stop, XYZ const& val); + // Add a constant transform x+a, y+b... to range of values. + void AddRange(const uint start, const uint stop, XYZ const &val); - //Subtract a constant transform x-a, y-b,... from a range of values. - void SubRange(const uint start, const uint stop, XYZ const& val); + // Subtract a constant transform x-a, y-b,... from a range of values. + void SubRange(const uint start, const uint stop, XYZ const &val); - //Multiply a constant transform x*a, y*b, ... from a range of values. - void ScaleRange(const uint start, const uint stop, XYZ const& val); + // Multiply a constant transform x*a, y*b, ... from a range of values. + void ScaleRange(const uint start, const uint stop, XYZ const &val); - //Add a constant transform x+val, z+val,... to range of values. + // Add a constant transform x+val, z+val,... to range of values. void AddRange(const uint start, const uint stop, const double val); - //Subtract a constant transform x-val,y-val... from a range of values. + // Subtract a constant transform x-val,y-val... from a range of values. void SubRange(const uint start, const uint stop, const double val); - //Multiply a constant transform x*val,y*val... from a range of values. + // Multiply a constant transform x*val,y*val... from a range of values. void ScaleRange(const uint start, const uint stop, const double val); - //Copy one point - void Set(XYZArray & dest, const uint srcIndex, const uint destIndex) const - { + // Copy one point + void Set(XYZArray &dest, const uint srcIndex, const uint destIndex) const { dest.x[destIndex] = x[srcIndex]; dest.y[destIndex] = y[srcIndex]; dest.z[destIndex] = z[srcIndex]; } - //Add a constant transform x+a, y+b... to all values. - void AddAll(XYZ const& val); + // Add a constant transform x+a, y+b... to all values. + void AddAll(XYZ const &val); - //Subtract a constant transform x-a, y-b,... to all values. - void SubAll(XYZ const& val); + // Subtract a constant transform x-a, y-b,... to all values. + void SubAll(XYZ const &val); - //Multiply a constant transform x*a, y*b, ... to all values. - void ScaleAll(XYZ const& val); + // Multiply a constant transform x*a, y*b, ... to all values. + void ScaleAll(XYZ const &val); - //Add a constant transform x+val, y+val... to all values. + // Add a constant transform x+val, y+val... to all values. void AddAll(const double val); - //Subtract a constant transform x-val, y-val,... to all values. + // Subtract a constant transform x-val, y-val,... to all values. void SubAll(const double val); - //Multiply a constant transform x*val, y*val, ... to all values. + // Multiply a constant transform x*val, y*val, ... to all values. void ScaleAll(const double val); //////////////////////////////////////////////////////////////////// - //Copy range of points. - void CopyRange(XYZArray & dest, const uint srcIndex, const uint destIndex, + // Copy range of points. + void CopyRange(XYZArray &dest, const uint srcIndex, const uint destIndex, const uint len) const; - double * x, * y, * z; + double *x, *y, *z; protected: uint count; bool allocDone; }; - -inline XYZArray::XYZArray(XYZArray const& other) -{ +inline XYZArray::XYZArray(XYZArray const &other) { count = other.count; x = new double[count]; y = new double[count]; @@ -360,15 +315,24 @@ inline XYZArray::XYZArray(XYZArray const& other) memcpy(z, other.z, sizeof(double) * count); } -//copy and swap assignment -inline XYZArray& XYZArray::operator=(XYZArray other) -{ +// copy and swap assignment +inline XYZArray &XYZArray::operator=(XYZArray other) { swap(*this, other); return *this; } -inline void swap(XYZArray& a1, XYZArray& a2) -{ +// Equality operator for unit testing +inline bool XYZArray::operator==(const XYZArray &other) { + bool result = true; + for (uint i = 0; i < count; i++) { + result &= (x[i] == other.x[i]); + result &= (y[i] == other.y[i]); + result &= (z[i] == other.z[i]); + } + return result; +} + +inline void swap(XYZArray &a1, XYZArray &a2) { using std::swap; swap(a1.x, a2.x); swap(a1.y, a2.y); @@ -377,8 +341,7 @@ inline void swap(XYZArray& a1, XYZArray& a2) swap(a1.allocDone, a2.allocDone); } -inline void XYZArray::Uninit() -{ +inline void XYZArray::Uninit() { if (x != NULL) delete[] x; if (y != NULL) @@ -389,44 +352,40 @@ inline void XYZArray::Uninit() } inline void XYZArray::SetRange(const uint start, const uint stop, - const double a, const double b, const double c) -{ + const double a, const double b, const double c) { SetRange(start, stop, XYZ(a, b, c)); } inline void XYZArray::SetRange(const uint start, const uint stop, - XYZ const& val) -{ - for(uint i = start; i < stop ; ++i) { + XYZ const &val) { + for (uint i = start; i < stop; ++i) { x[i] = val.x; y[i] = val.y; z[i] = val.z; } } -inline void XYZArray::ResetRange(const uint val, const uint stop) -{ +inline void XYZArray::ResetRange(const uint val, const uint stop) { #ifdef _OPENMP -#if GCC_VERSION >= 90000 - #pragma omp parallel default(none) shared(val, stop) -#else - #pragma omp parallel default(none) -#endif -#endif +#pragma omp parallel sections default(none) firstprivate(val, stop) { +#pragma omp section memset(this->x, val, stop * sizeof(double)); +#pragma omp section memset(this->y, val, stop * sizeof(double)); +#pragma omp section memset(this->z, val, stop * sizeof(double)); } +#else + memset(this->x, val, stop * sizeof(double)); + memset(this->y, val, stop * sizeof(double)); + memset(this->z, val, stop * sizeof(double)); +#endif } -inline void XYZArray::Reset() -{ - ResetRange(0, count); -} +inline void XYZArray::Reset() { ResetRange(0, count); } -inline void XYZArray::Init(const uint n) -{ +inline void XYZArray::Init(const uint n) { count = n; if (allocDone) { @@ -443,7 +402,7 @@ inline void XYZArray::Init(const uint n) y = new double[n]; z = new double[n]; - for(uint i = 0; i < n; i++) { + for (uint i = 0; i < n; i++) { x[i] = 0.0; y[i] = 0.0; z[i] = 0.0; @@ -453,9 +412,8 @@ inline void XYZArray::Init(const uint n) } inline void XYZArray::AddRange(const uint start, const uint stop, - XYZ const& val) -{ - for(uint i = start; i < stop ; ++i) { + XYZ const &val) { + for (uint i = start; i < stop; ++i) { x[i] += val.x; y[i] += val.y; z[i] += val.z; @@ -463,9 +421,8 @@ inline void XYZArray::AddRange(const uint start, const uint stop, } inline void XYZArray::SubRange(const uint start, const uint stop, - XYZ const& val) -{ - for(uint i = start; i < stop ; ++i) { + XYZ const &val) { + for (uint i = start; i < stop; ++i) { x[i] -= val.x; y[i] -= val.y; z[i] -= val.z; @@ -473,9 +430,8 @@ inline void XYZArray::SubRange(const uint start, const uint stop, } inline void XYZArray::ScaleRange(const uint start, const uint stop, - XYZ const& val) -{ - for(uint i = start; i < stop ; ++i) { + XYZ const &val) { + for (uint i = start; i < stop; ++i) { x[i] *= val.x; y[i] *= val.y; z[i] *= val.z; @@ -483,9 +439,8 @@ inline void XYZArray::ScaleRange(const uint start, const uint stop, } inline void XYZArray::AddRange(const uint start, const uint stop, - const double val) -{ - for(uint i = start; i < stop ; ++i) { + const double val) { + for (uint i = start; i < stop; ++i) { x[i] += val; y[i] += val; z[i] += val; @@ -493,9 +448,8 @@ inline void XYZArray::AddRange(const uint start, const uint stop, } inline void XYZArray::SubRange(const uint start, const uint stop, - const double val) -{ - for(uint i = start; i < stop ; ++i) { + const double val) { + for (uint i = start; i < stop; ++i) { x[i] -= val; y[i] -= val; z[i] -= val; @@ -503,71 +457,54 @@ inline void XYZArray::SubRange(const uint start, const uint stop, } inline void XYZArray::ScaleRange(const uint start, const uint stop, - const double val) -{ - for(uint i = start; i < stop ; ++i) { + const double val) { + for (uint i = start; i < stop; ++i) { x[i] *= val; y[i] *= val; z[i] *= val; } } -//Add a constant transform x+a, y+b... to all values. -inline void XYZArray::AddAll(XYZ const& val) -{ - AddRange(0, count, val); -} +// Add a constant transform x+a, y+b... to all values. +inline void XYZArray::AddAll(XYZ const &val) { AddRange(0, count, val); } -//Subtract a constant transform x-a, y-b,... to all values. -inline void XYZArray::SubAll(XYZ const& val) -{ - SubRange(0, count, val); -} +// Subtract a constant transform x-a, y-b,... to all values. +inline void XYZArray::SubAll(XYZ const &val) { SubRange(0, count, val); } -//Multiply a constant transform x*a, y*b, ... to all values. -inline void XYZArray::ScaleAll(XYZ const& val) -{ - ScaleRange(0, count, val); -} +// Multiply a constant transform x*a, y*b, ... to all values. +inline void XYZArray::ScaleAll(XYZ const &val) { ScaleRange(0, count, val); } -//Add a constant transform x+val, y+val... to all values. -inline void XYZArray::AddAll(const double val) -{ - AddRange(0, count, val); -} +// Add a constant transform x+val, y+val... to all values. +inline void XYZArray::AddAll(const double val) { AddRange(0, count, val); } -//Subtract a constant transform x-val, y-val,... to all values. -inline void XYZArray::SubAll(const double val) -{ - SubRange(0, count, val); -} +// Subtract a constant transform x-val, y-val,... to all values. +inline void XYZArray::SubAll(const double val) { SubRange(0, count, val); } -//Multiply a constant transform x*val, y*val, ... to all values. -inline void XYZArray::ScaleAll(const double val) -{ - ScaleRange(0, count, val); -} +// Multiply a constant transform x*val, y*val, ... to all values. +inline void XYZArray::ScaleAll(const double val) { ScaleRange(0, count, val); } -//Copy range of points. -inline void XYZArray::CopyRange(XYZArray & dest, const uint srcIndex, - const uint destIndex, const uint len) const -{ +// Copy range of points. +inline void XYZArray::CopyRange(XYZArray &dest, const uint srcIndex, + const uint destIndex, const uint len) const { #ifdef _OPENMP -#if GCC_VERSION >= 90000 - #pragma omp parallel default(none) shared(dest, len, srcIndex, destIndex) -#else - #pragma omp parallel default(none) shared(dest) -#endif -#endif +#pragma omp parallel sections default(none) \ + firstprivate(srcIndex, destIndex, len) shared(dest) { +#pragma omp section memcpy(dest.x + destIndex, x + srcIndex, len * sizeof(double)); +#pragma omp section memcpy(dest.y + destIndex, y + srcIndex, len * sizeof(double)); +#pragma omp section memcpy(dest.z + destIndex, z + srcIndex, len * sizeof(double)); } +#else + memcpy(dest.x + destIndex, x + srcIndex, len * sizeof(double)); + memcpy(dest.y + destIndex, y + srcIndex, len * sizeof(double)); + memcpy(dest.z + destIndex, z + srcIndex, len * sizeof(double)); +#endif } -inline double XYZArray::AdjointMatrix(XYZArray &Inv) -{ +inline double XYZArray::AdjointMatrix(XYZArray &Inv) { Inv.x[0] = y[1] * z[2] - y[2] * z[1]; Inv.y[0] = y[2] * z[0] - y[0] * z[2]; Inv.z[0] = y[0] * z[1] - y[1] * z[0]; diff --git a/src/cbmc/DCComponent.h b/src/cbmc/DCComponent.h index c0cb9cee6..22aedab96 100644 --- a/src/cbmc/DCComponent.h +++ b/src/cbmc/DCComponent.h @@ -1,33 +1,30 @@ -/******************************************************************************* -GPU OPTIMIZED MONTE CARLO (GOMC) 2.70 -Copyright (C) 2018 GOMC Group -A copy of the GNU General Public License can be found in the COPYRIGHT.txt -along with this program, also can be found at . -********************************************************************************/ +/****************************************************************************** +GPU OPTIMIZED MONTE CARLO (GOMC) Copyright (C) GOMC Group +A copy of the MIT License can be found in License.txt with this program or at +. +******************************************************************************/ #ifndef DCCOMPONENT_H #define DCCOMPONENT_H #include "BasicTypes.h" -//Class for Deferred Coupling CBMC components +// Class for Deferred Coupling CBMC components -namespace cbmc -{ +namespace cbmc { class TrialMol; -class DCComponent -{ +class DCComponent { public: - //Perform Decoupled portions of CBMC - virtual void PrepareNew(TrialMol& newMol, uint molIndex) {} - virtual void PrepareOld(TrialMol& oldMol, uint molIndex) {} + // Perform Decoupled portions of CBMC + virtual void PrepareNew(TrialMol &newMol, uint molIndex) {} + virtual void PrepareOld(TrialMol &oldMol, uint molIndex) {} - //Perform Coupled final build - virtual void BuildOld(TrialMol& oldMol, uint molIndex) = 0; - virtual void BuildNew(TrialMol& newMol, uint molIndex) = 0; + // Perform Coupled final build + virtual void BuildOld(TrialMol &oldMol, uint molIndex) = 0; + virtual void BuildNew(TrialMol &newMol, uint molIndex) = 0; - virtual void UpdateAcceptance(const TrialMol& mol) {} - virtual ~DCComponent() {}; + virtual void UpdateAcceptance(const TrialMol &mol) {} + virtual ~DCComponent(){}; }; -} +} // namespace cbmc -#endif +#endif /*DCCOMPONENT_H*/ diff --git a/src/cbmc/DCCrankShaftAng.cpp b/src/cbmc/DCCrankShaftAng.cpp index 20fbf19c6..0d090180d 100644 --- a/src/cbmc/DCCrankShaftAng.cpp +++ b/src/cbmc/DCCrankShaftAng.cpp @@ -1,58 +1,54 @@ -/******************************************************************************* -GPU OPTIMIZED MONTE CARLO (GOMC) 2.70 -Copyright (C) 2018 GOMC Group -A copy of the GNU General Public License can be found in the COPYRIGHT.txt -along with this program, also can be found at . -********************************************************************************/ +/****************************************************************************** +GPU OPTIMIZED MONTE CARLO (GOMC) Copyright (C) GOMC Group +A copy of the MIT License can be found in License.txt with this program or at +. +******************************************************************************/ #include "DCCrankShaftAng.h" -#include "TrialMol.h" -#include "PRNG.h" + +#include +#include + +#include "CalculateEnergy.h" #include "Forcefield.h" -#include "NumLib.h" #include "Geometry.h" -#include "CalculateEnergy.h" +#include "NumLib.h" +#include "PRNG.h" +#include "TrialMol.h" #include "XYZArray.h" -#include -#include -namespace cbmc -{ +namespace cbmc { struct FindA1 { - FindA1(uint x) : x(x) {}; - bool operator()(const mol_setup::Bond& b) - { - return (b.a1 == x); - } + FindA1(uint x) : x(x){}; + bool operator()(const mol_setup::Bond &b) { return (b.a1 == x); } uint x; }; -DCCrankShaftAng::DCCrankShaftAng(DCData* data, const mol_setup::MolKind& kind, - uint a0, uint a1, uint a2) : - data(data), a0(a0), a1(a1), a2(a2) -{ +DCCrankShaftAng::DCCrankShaftAng(DCData *data, const mol_setup::MolKind &kind, + uint a0, uint a1, uint a2) + : data(data), a0(a0), a1(a1), a2(a2) { using namespace mol_setup; std::vector visited(kind.atoms.size(), false); totAtoms = kind.atoms.size(); - //Find all the atoms that bonds with atoms a1 + // Find all the atoms that bonds with atoms a1 std::vector bonds = AtomBonds(kind, a1); - //Remove the a0-a1 and a1-a2 bond + // Remove the a0-a1 and a1-a2 bond bonds.erase(remove_if(bonds.begin(), bonds.end(), FindA1(a0)), bonds.end()); bonds.erase(remove_if(bonds.begin(), bonds.end(), FindA1(a2)), bonds.end()); - //Store the a1 index + // Store the a1 index atoms.push_back(a1); visited[a1] = true; - //Loop through other atoms that are bonded to a1 - for(uint b = 0; b < bonds.size(); b++) { - //Store the atom index if it doesnot exist - if(!visited[bonds[b].a0]) { + // Loop through other atoms that are bonded to a1 + for (uint b = 0; b < bonds.size(); b++) { + // Store the atom index if it doesnot exist + if (!visited[bonds[b].a0]) { atoms.push_back(bonds[b].a0); visited[bonds[b].a0] = true; } std::vector temp = AtomBonds(kind, bonds[b].a1); - for(uint i = 0; i < temp.size(); i++) { - if(!visited[temp[i].a0]) { + for (uint i = 0; i < temp.size(); i++) { + if (!visited[temp[i].a0]) { bonds.push_back(temp[i]); } } @@ -61,99 +57,98 @@ DCCrankShaftAng::DCCrankShaftAng(DCData* data, const mol_setup::MolKind& kind, numAtom = atoms.size(); multiPosRotions = new XYZArray[numAtom]; - for(uint i = 0; i < numAtom; ++i) { + for (uint i = 0; i < numAtom; ++i) { multiPosRotions[i] = XYZArray(data->nLJTrialsNth); } - if(data->nLJTrialsNth < 1) { + if (data->nLJTrialsNth < 1) { std::cout << "Error: CBMC secondary atom trials must be greater than 0.\n"; exit(EXIT_FAILURE); } - if(data->nDihTrials < 1) { + if (data->nDihTrials < 1) { std::cout << "Error: CBMC dihedral trials must be greater than 0.\n"; exit(EXIT_FAILURE); } - //Find the angles affected by rotation - //First find the angle x-a0-a1 + // Find the angles affected by rotation + // First find the angle x-a0-a1 ang = AtomMidEndAngles(kind, a0, a1); - //Add angle with a1-a2-x + // Add angle with a1-a2-x std::vector tempAng = AtomMidEndAngles(kind, a2, a1); ang.insert(ang.end(), tempAng.begin(), tempAng.end()); - //Find the dihedral affected by rotation - //First find the dihedral with x-a0-a1-x in the middle + // Find the dihedral affected by rotation + // First find the dihedral with x-a0-a1-x in the middle dih = DihsOnBond(kind, a0, a1); - //Add dihedral with x-a1-a2-x + // Add dihedral with x-a1-a2-x std::vector tempDih = DihsOnBond(kind, a1, a2); dih.insert(dih.end(), tempDih.begin(), tempDih.end()); - //Add dihedral with atom a1 in one end: x-x-x-a1 + // Add dihedral with atom a1 in one end: x-x-x-a1 tempDih = AtomEndDihs(kind, a1); - for(uint i = 0; i < tempDih.size(); i++) { - //Make sure that the dihedral atoms are not in the list since they are constant. - if(std::find(atoms.begin(), atoms.end(), tempDih[i].a3) == atoms.end()) { + for (uint i = 0; i < tempDih.size(); i++) { + // Make sure that the dihedral atoms are not in the list since they are + // constant. + if (std::find(atoms.begin(), atoms.end(), tempDih[i].a3) == atoms.end()) { dih.push_back(tempDih[i]); } } /* for(uint i = 0; i < ang.size(); i++) { - printf("R:Angle on %d-%d-%d: %d -> %d -> %d \n", a0, a1, a2, ang[i].a0, ang[i].a1, ang[i].a2); + printf("R:Angle on %d-%d-%d: %d -> %d -> %d \n", a0, a1, a2, ang[i].a0, + ang[i].a1, ang[i].a2); } for(uint i = 0; i < dih.size(); i++) { - printf("Angle on %d-%d-%d: %d -> %d -> %d -> %d \n", a0, a1, a2, dih[i].a0, dih[i].a1, dih[i].a2, dih[i].a3); + printf("Angle on %d-%d-%d: %d -> %d -> %d -> %d \n", a0, a1, a2, dih[i].a0, + dih[i].a1, dih[i].a2, dih[i].a3); } */ } -void DCCrankShaftAng::PrepareOld(TrialMol& oldMol, uint molIndex) -{ +void DCCrankShaftAng::PrepareOld(TrialMol &oldMol, uint molIndex) { for (uint a = 0; a < totAtoms; a++) { oldMol.ConfirmOldAtom(a); } XYZ center = oldMol.AtomPosition(a0); - for(uint i = 0; i < numAtom; i++) { - //Unwrap the coordinates with respect to a0. + for (uint i = 0; i < numAtom; i++) { + // Unwrap the coordinates with respect to a0. XYZ temp = oldMol.AtomPosition(atoms[i]); XYZ coord = data->axes.UnwrapPBC(temp, oldMol.GetBox(), center); - //Shift the atoms to origin + // Shift the atoms to origin coord -= center; multiPosRotions[i].Set(0, coord); } } -void DCCrankShaftAng::PrepareNew(TrialMol& newMol, uint molIndex) -{ +void DCCrankShaftAng::PrepareNew(TrialMol &newMol, uint molIndex) { for (uint a = 0; a < totAtoms; a++) { newMol.ConfirmOldAtom(a); } XYZ center = newMol.AtomPosition(a0); - for(uint i = 0; i < numAtom; i++) { - //Unwrap the coordinates with respect to a0. + for (uint i = 0; i < numAtom; i++) { + // Unwrap the coordinates with respect to a0. XYZ temp = newMol.AtomPosition(atoms[i]); XYZ coord = data->axes.UnwrapPBC(temp, newMol.GetBox(), center); - //Shift the atoms to origin + // Shift the atoms to origin coord -= center; multiPosRotions[i].Set(0, coord); } } - -void DCCrankShaftAng::BuildOld(TrialMol& oldMol, uint molIndex) -{ - PRNG& prng = data->prng; +void DCCrankShaftAng::BuildOld(TrialMol &oldMol, uint molIndex) { + PRNG &prng = data->prng; uint nLJTrials = data->nLJTrialsNth; uint nDihTrials = data->nDihTrials; - double* torsion = data->angles; - double* torWeights = data->angleWeights; - double* torEnergy = data->angleEnergy; - double* bondedEn = data->bonded; - double* nonbonded = data->nonbonded; - double* ljWeights = data->ljWeights; - double* inter = data->inter; - double* real = data->real; - bool* overlap = data->overlap; + double *torsion = data->angles; + double *torWeights = data->angleWeights; + double *torEnergy = data->angleEnergy; + double *bondedEn = data->bonded; + double *nonbonded = data->nonbonded; + double *ljWeights = data->ljWeights; + double *inter = data->inter; + double *real = data->real; + bool *overlap = data->overlap; double stepWeight = 0; std::fill_n(inter, nLJTrials, 0.0); @@ -162,7 +157,7 @@ void DCCrankShaftAng::BuildOld(TrialMol& oldMol, uint molIndex) std::fill_n(nonbonded, nLJTrials, 0.0); std::fill_n(overlap, nLJTrials, false); - //Set up rotation matrix using a0-a3 axis. + // Set up rotation matrix using a0-a3 axis. XYZ center = oldMol.AtomPosition(a0); XYZ rotAxis = oldMol.AtomPosition(a0) - oldMol.AtomPosition(a2); rotAxis = data->axes.MinImage(rotAxis, oldMol.GetBox()); @@ -170,19 +165,18 @@ void DCCrankShaftAng::BuildOld(TrialMol& oldMol, uint molIndex) RotationMatrix cross = RotationMatrix::CrossProduct(rotAxis); RotationMatrix tensor = RotationMatrix::TensorProduct(rotAxis); - //Spin all nLJTrial except the original coordinates + // Spin all nLJTrial except the original coordinates for (uint lj = nLJTrials; lj-- > 1;) { ChooseTorsion(oldMol, molIndex, cross, tensor); - ljWeights[lj] = std::accumulate(torWeights, - torWeights + nDihTrials, 0.0); + ljWeights[lj] = std::accumulate(torWeights, torWeights + nDihTrials, 0.0); uint winner = prng.PickWeighted(torWeights, nDihTrials, ljWeights[lj]); bondedEn[lj] = torEnergy[winner]; - //convert chosen torsion to 3D positions - RotationMatrix spin = RotationMatrix::FromAxisAngle(torsion[winner], - cross, tensor); + // convert chosen torsion to 3D positions + RotationMatrix spin = + RotationMatrix::FromAxisAngle(torsion[winner], cross, tensor); for (uint a = 0; a < numAtom; a++) { - //find positions + // find positions multiPosRotions[a].Set(lj, spin.Apply(multiPosRotions[a][0])); multiPosRotions[a].Add(lj, center); } @@ -193,13 +187,13 @@ void DCCrankShaftAng::BuildOld(TrialMol& oldMol, uint molIndex) bondedEn[0] = torEnergy[0]; for (uint a = 0; a < numAtom; a++) { - //Shift original coordinate back. + // Shift original coordinate back. multiPosRotions[a].Add(0, center); - //Wrap the atom coordinates + // Wrap the atom coordinates data->axes.WrapPBC(multiPosRotions[a], oldMol.GetBox()); - //Calculate nonbonded energy - data->calc.ParticleInter(inter, real, multiPosRotions[a], overlap, - atoms[a], molIndex, oldMol.GetBox(), nLJTrials); + // Calculate nonbonded energy + data->calc.ParticleInter(inter, real, multiPosRotions[a], overlap, atoms[a], + molIndex, oldMol.GetBox(), nLJTrials); ParticleNonbonded(oldMol, multiPosRotions[a], atoms[a], nLJTrials); } @@ -210,29 +204,27 @@ void DCCrankShaftAng::BuildOld(TrialMol& oldMol, uint molIndex) } oldMol.UpdateOverlap(overlap[0]); oldMol.MultWeight(stepWeight / nLJTrials); - oldMol.AddEnergy(Energy(bondedEn[0], nonbonded[0], - inter[0], real[0], - 0.0, 0.0, 0.0)); + oldMol.AddEnergy( + Energy(bondedEn[0], nonbonded[0], inter[0], real[0], 0.0, 0.0, 0.0)); for (uint a = 0; a < numAtom; a++) { oldMol.AddAtom(atoms[a], multiPosRotions[a][0]); } } -void DCCrankShaftAng::BuildNew(TrialMol& newMol, uint molIndex) -{ - PRNG& prng = data->prng; +void DCCrankShaftAng::BuildNew(TrialMol &newMol, uint molIndex) { + PRNG &prng = data->prng; uint nLJTrials = data->nLJTrialsNth; uint nDihTrials = data->nDihTrials; - double* torsion = data->angles; - double* torWeights = data->angleWeights; - double* torEnergy = data->angleEnergy; - double* bondedEn = data->bonded; - double* nonbonded = data->nonbonded; - double* ljWeights = data->ljWeights; - double* inter = data->inter; - double* real = data->real; - bool* overlap = data->overlap; + double *torsion = data->angles; + double *torWeights = data->angleWeights; + double *torEnergy = data->angleEnergy; + double *bondedEn = data->bonded; + double *nonbonded = data->nonbonded; + double *ljWeights = data->ljWeights; + double *inter = data->inter; + double *real = data->real; + bool *overlap = data->overlap; double stepWeight = 0; std::fill_n(inter, nLJTrials, 0.0); @@ -241,7 +233,7 @@ void DCCrankShaftAng::BuildNew(TrialMol& newMol, uint molIndex) std::fill_n(nonbonded, nLJTrials, 0.0); std::fill_n(overlap, nLJTrials, false); - //Set up rotation matrix using a0-a3 axis. + // Set up rotation matrix using a0-a3 axis. XYZ center = newMol.AtomPosition(a0); XYZ rotAxis = newMol.AtomPosition(a0) - newMol.AtomPosition(a2); rotAxis = data->axes.MinImage(rotAxis, newMol.GetBox()); @@ -249,30 +241,29 @@ void DCCrankShaftAng::BuildNew(TrialMol& newMol, uint molIndex) RotationMatrix cross = RotationMatrix::CrossProduct(rotAxis); RotationMatrix tensor = RotationMatrix::TensorProduct(rotAxis); - //Go backward to to preserve prototype + // Go backward to to preserve prototype for (uint lj = nLJTrials; lj-- > 0;) { ChooseTorsion(newMol, molIndex, cross, tensor); - ljWeights[lj] = std::accumulate(torWeights, - torWeights + nDihTrials, 0.0); + ljWeights[lj] = std::accumulate(torWeights, torWeights + nDihTrials, 0.0); uint winner = prng.PickWeighted(torWeights, nDihTrials, ljWeights[lj]); bondedEn[lj] = torEnergy[winner]; - //convert chosen torsion to 3D positions - RotationMatrix spin = RotationMatrix::FromAxisAngle(torsion[winner], - cross, tensor); + // convert chosen torsion to 3D positions + RotationMatrix spin = + RotationMatrix::FromAxisAngle(torsion[winner], cross, tensor); for (uint a = 0; a < numAtom; a++) { - //find positions + // find positions multiPosRotions[a].Set(lj, spin.Apply(multiPosRotions[a][0])); multiPosRotions[a].Add(lj, center); } } for (uint a = 0; a < numAtom; a++) { - //Wrap the atom coordinates + // Wrap the atom coordinates data->axes.WrapPBC(multiPosRotions[a], newMol.GetBox()); - //Calculate nonbonded energy - data->calc.ParticleInter(inter, real, multiPosRotions[a], overlap, - atoms[a], molIndex, newMol.GetBox(), nLJTrials); + // Calculate nonbonded energy + data->calc.ParticleInter(inter, real, multiPosRotions[a], overlap, atoms[a], + molIndex, newMol.GetBox(), nLJTrials); ParticleNonbonded(newMol, multiPosRotions[a], atoms[a], nLJTrials); } @@ -284,31 +275,28 @@ void DCCrankShaftAng::BuildNew(TrialMol& newMol, uint molIndex) uint winner = prng.PickWeighted(ljWeights, nLJTrials, stepWeight); newMol.UpdateOverlap(overlap[winner]); newMol.MultWeight(stepWeight / nLJTrials); - newMol.AddEnergy(Energy(bondedEn[winner], nonbonded[winner], - inter[winner], real[winner], - 0.0, 0.0, 0.0)); + newMol.AddEnergy(Energy(bondedEn[winner], nonbonded[winner], inter[winner], + real[winner], 0.0, 0.0, 0.0)); for (uint a = 0; a < numAtom; a++) { newMol.AddAtom(atoms[a], multiPosRotions[a][winner]); } - } -void DCCrankShaftAng::ChooseTorsion(TrialMol& mol, uint molIndex, - RotationMatrix& cross, - RotationMatrix& tensor) -{ +void DCCrankShaftAng::ChooseTorsion(TrialMol &mol, uint molIndex, + RotationMatrix &cross, + RotationMatrix &tensor) { uint nDihTrials = data->nDihTrials; - double* torsion = data->angles; - double* torWeights = data->angleWeights; - double* torEnergy = data->angleEnergy; + double *torsion = data->angles; + double *torWeights = data->angleWeights; + double *torEnergy = data->angleEnergy; XYZ center = mol.AtomPosition(a0); for (uint tor = 0; tor < nDihTrials; ++tor) { torsion[tor] = data->prng.rand(2.0 * M_PI); - //convert chosen torsion to 3D positions - RotationMatrix spin = RotationMatrix::FromAxisAngle(torsion[tor], - cross, tensor); + // convert chosen torsion to 3D positions + RotationMatrix spin = + RotationMatrix::FromAxisAngle(torsion[tor], cross, tensor); for (uint a = 0; a < numAtom; a++) { XYZ coord = spin.Apply(multiPosRotions[a][0]); mol.AddAtom(atoms[a], coord + center); @@ -319,22 +307,21 @@ void DCCrankShaftAng::ChooseTorsion(TrialMol& mol, uint molIndex, } } -void DCCrankShaftAng::ChooseTorsionOld(TrialMol& mol, uint molIndex, - RotationMatrix& cross, - RotationMatrix& tensor) -{ +void DCCrankShaftAng::ChooseTorsionOld(TrialMol &mol, uint molIndex, + RotationMatrix &cross, + RotationMatrix &tensor) { uint nDihTrials = data->nDihTrials; - double* torsion = data->angles; - double* torWeights = data->angleWeights; - double* torEnergy = data->angleEnergy; + double *torsion = data->angles; + double *torWeights = data->angleWeights; + double *torEnergy = data->angleEnergy; XYZ center = mol.AtomPosition(a0); for (uint tor = 0; tor < nDihTrials; ++tor) { - //Use actual coordinate fir first torsion trial + // Use actual coordinate fir first torsion trial torsion[tor] = (tor == 0) ? 0.0 : data->prng.rand(2.0 * M_PI); - //convert chosen torsion to 3D positions - RotationMatrix spin = RotationMatrix::FromAxisAngle(torsion[tor], - cross, tensor); + // convert chosen torsion to 3D positions + RotationMatrix spin = + RotationMatrix::FromAxisAngle(torsion[tor], cross, tensor); for (uint a = 0; a < numAtom; a++) { XYZ coord = spin.Apply(multiPosRotions[a][0]); mol.AddAtom(atoms[a], coord + center); @@ -345,21 +332,19 @@ void DCCrankShaftAng::ChooseTorsionOld(TrialMol& mol, uint molIndex, } } -double DCCrankShaftAng::CalcIntraBonded(TrialMol& mol, uint molIndex) -{ - +double DCCrankShaftAng::CalcIntraBonded(TrialMol &mol, uint molIndex) { double bondedEn = 0.0; uint box = mol.GetBox(); XYZ b1, b2, b3; const XYZArray &coords = mol.GetCoords(); - for(uint i = 0; i < ang.size(); i++) { + for (uint i = 0; i < ang.size(); i++) { b1 = data->axes.MinImage(coords.Difference(ang[i].a0, ang[i].a1), box); b2 = data->axes.MinImage(coords.Difference(ang[i].a2, ang[i].a1), box); bondedEn += data->ff.angles->Calc(ang[i].kind, geom::Theta(b1, b2)); } - for(uint i = 0; i < dih.size(); i++) { - //No need to calcminImage since we unwrap it + for (uint i = 0; i < dih.size(); i++) { + // No need to calcminImage since we unwrap it b1 = data->axes.MinImage(coords.Difference(dih[i].a1, dih[i].a0), box); b2 = data->axes.MinImage(coords.Difference(dih[i].a2, dih[i].a1), box); b3 = data->axes.MinImage(coords.Difference(dih[i].a3, dih[i].a2), box); @@ -368,37 +353,35 @@ double DCCrankShaftAng::CalcIntraBonded(TrialMol& mol, uint molIndex) return bondedEn; } -void DCCrankShaftAng::ParticleNonbonded(cbmc::TrialMol const& mol, - XYZArray const& trialPos, +void DCCrankShaftAng::ParticleNonbonded(cbmc::TrialMol const &mol, + XYZArray const &trialPos, const uint partIndex, - const uint trials) -{ + const uint trials) { ParticleNonbonded1_N(mol, trialPos, partIndex, trials); ParticleNonbonded1_4(mol, trialPos, partIndex, trials); ParticleNonbonded1_3(mol, trialPos, partIndex, trials); } -void DCCrankShaftAng::ParticleNonbonded1_N(cbmc::TrialMol const& mol, - XYZArray const& trialPos, - const uint partIndex, - const uint trials) -{ - double* nonbonded = data->nonbonded; +void DCCrankShaftAng::ParticleNonbonded1_N(cbmc::TrialMol const &mol, + XYZArray const &trialPos, + const uint partIndex, + const uint trials) { + double *nonbonded = data->nonbonded; uint box = mol.GetBox(); - const MoleculeKind& kind = mol.GetKind(); - //loop over all partners of the trial particle - const uint* partner = kind.sortedNB.Begin(partIndex); - const uint* end = kind.sortedNB.End(partIndex); + const MoleculeKind &kind = mol.GetKind(); + // loop over all partners of the trial particle + const uint *partner = kind.sortedNB.Begin(partIndex); + const uint *end = kind.sortedNB.End(partIndex); while (partner != end) { - if(mol.AtomExists(*partner) && + if (mol.AtomExists(*partner) && (std::find(atoms.begin(), atoms.end(), *partner) == atoms.end())) { for (uint t = 0; t < trials; ++t) { double distSq; - if(data->axes.InRcut(distSq, trialPos, t, mol.GetCoords(), *partner, box)) { - nonbonded[t] += data->ff.particles->CalcEn(distSq, - kind.AtomKind(partIndex), - kind.AtomKind(*partner), 1.0); - if(data->ff.electrostatic) { + if (data->axes.InRcut(distSq, trialPos, t, mol.GetCoords(), *partner, + box)) { + nonbonded[t] += data->ff.particles->CalcEn( + distSq, kind.AtomKind(partIndex), kind.AtomKind(*partner), 1.0); + if (data->ff.electrostatic) { double qi_qj_Fact = kind.AtomCharge(partIndex) * kind.AtomCharge(*partner) * num::qqFact; data->ff.particles->CalcCoulombAdd_1_4(nonbonded[t], distSq, @@ -411,30 +394,30 @@ void DCCrankShaftAng::ParticleNonbonded1_N(cbmc::TrialMol const& mol, } } -void DCCrankShaftAng::ParticleNonbonded1_4(cbmc::TrialMol const& mol, - XYZArray const& trialPos, - const uint partIndex, - const uint trials) -{ - if(!data->ff.OneFour) +void DCCrankShaftAng::ParticleNonbonded1_4(cbmc::TrialMol const &mol, + XYZArray const &trialPos, + const uint partIndex, + const uint trials) { + if (!data->ff.OneFour) return; - double* nonbonded = data->nonbonded; + double *nonbonded = data->nonbonded; uint box = mol.GetBox(); - const MoleculeKind& kind = mol.GetKind(); - //loop over all partners of the trial particle - const uint* partner = kind.sortedNB_1_4.Begin(partIndex); - const uint* end = kind.sortedNB_1_4.End(partIndex); + const MoleculeKind &kind = mol.GetKind(); + // loop over all partners of the trial particle + const uint *partner = kind.sortedNB_1_4.Begin(partIndex); + const uint *end = kind.sortedNB_1_4.End(partIndex); while (partner != end) { - if(mol.AtomExists(*partner) && + if (mol.AtomExists(*partner) && (std::find(atoms.begin(), atoms.end(), *partner) == atoms.end())) { for (uint t = 0; t < trials; ++t) { double distSq; - if(data->axes.InRcut(distSq, trialPos, t, mol.GetCoords(), *partner, box)) { + if (data->axes.InRcut(distSq, trialPos, t, mol.GetCoords(), *partner, + box)) { data->ff.particles->CalcAdd_1_4(nonbonded[t], distSq, kind.AtomKind(partIndex), kind.AtomKind(*partner)); - if(data->ff.electrostatic) { + if (data->ff.electrostatic) { double qi_qj_Fact = kind.AtomCharge(partIndex) * kind.AtomCharge(*partner) * num::qqFact; data->ff.particles->CalcCoulombAdd_1_4(nonbonded[t], distSq, @@ -447,30 +430,30 @@ void DCCrankShaftAng::ParticleNonbonded1_4(cbmc::TrialMol const& mol, } } -void DCCrankShaftAng::ParticleNonbonded1_3(cbmc::TrialMol const& mol, - XYZArray const& trialPos, - const uint partIndex, - const uint trials) -{ - if(!data->ff.OneThree) +void DCCrankShaftAng::ParticleNonbonded1_3(cbmc::TrialMol const &mol, + XYZArray const &trialPos, + const uint partIndex, + const uint trials) { + if (!data->ff.OneThree) return; - double* nonbonded = data->nonbonded; + double *nonbonded = data->nonbonded; uint box = mol.GetBox(); - const MoleculeKind& kind = mol.GetKind(); - //loop over all partners of the trial particle - const uint* partner = kind.sortedNB_1_3.Begin(partIndex); - const uint* end = kind.sortedNB_1_3.End(partIndex); + const MoleculeKind &kind = mol.GetKind(); + // loop over all partners of the trial particle + const uint *partner = kind.sortedNB_1_3.Begin(partIndex); + const uint *end = kind.sortedNB_1_3.End(partIndex); while (partner != end) { - if(mol.AtomExists(*partner) && + if (mol.AtomExists(*partner) && (std::find(atoms.begin(), atoms.end(), *partner) == atoms.end())) { for (uint t = 0; t < trials; ++t) { double distSq; - if(data->axes.InRcut(distSq, trialPos, t, mol.GetCoords(), *partner, box)) { + if (data->axes.InRcut(distSq, trialPos, t, mol.GetCoords(), *partner, + box)) { data->ff.particles->CalcAdd_1_4(nonbonded[t], distSq, kind.AtomKind(partIndex), kind.AtomKind(*partner)); - if(data->ff.electrostatic) { + if (data->ff.electrostatic) { double qi_qj_Fact = kind.AtomCharge(partIndex) * kind.AtomCharge(*partner) * num::qqFact; data->ff.particles->CalcCoulombAdd_1_4(nonbonded[t], distSq, @@ -483,4 +466,4 @@ void DCCrankShaftAng::ParticleNonbonded1_3(cbmc::TrialMol const& mol, } } -} +} // namespace cbmc diff --git a/src/cbmc/DCCrankShaftAng.h b/src/cbmc/DCCrankShaftAng.h index b3551bddc..1d06670e0 100644 --- a/src/cbmc/DCCrankShaftAng.h +++ b/src/cbmc/DCCrankShaftAng.h @@ -1,64 +1,56 @@ -/******************************************************************************* -GPU OPTIMIZED MONTE CARLO (GOMC) 2.70 -Copyright (C) 2018 GOMC Group -A copy of the GNU General Public License can be found in the COPYRIGHT.txt -along with this program, also can be found at . -********************************************************************************/ +/****************************************************************************** +GPU OPTIMIZED MONTE CARLO (GOMC) Copyright (C) GOMC Group +A copy of the MIT License can be found in License.txt with this program or at +. +******************************************************************************/ #ifndef DCCRANKSHAFTANG_H #define DCCRANKSHAFTANG_H +#include + +#include "BasicTypes.h" #include "DCComponent.h" #include "DCData.h" -#include "BasicTypes.h" -#include "TransformMatrix.h" #include "MolSetup.h" -#include +#include "TransformMatrix.h" using namespace mol_setup; -namespace cbmc -{ +namespace cbmc { class DCCrankShaftAng; -class DCCrankShaftAng : public DCComponent -{ +class DCCrankShaftAng : public DCComponent { public: - DCCrankShaftAng(DCData* data, const mol_setup::MolKind& kind, - uint a0, uint a1, uint a2); - ~DCCrankShaftAng() - { - delete[] multiPosRotions; - } - void PrepareNew(TrialMol& newMol, uint molIndex); - void PrepareOld(TrialMol& oldMol, uint molIndex); - void BuildOld(TrialMol& oldMol, uint molIndex); - void BuildNew(TrialMol& newMol, uint molIndex); - DCComponent* Clone() - { - return new DCCrankShaftAng(*this); - } + DCCrankShaftAng(DCData *data, const mol_setup::MolKind &kind, uint a0, + uint a1, uint a2); + ~DCCrankShaftAng() { delete[] multiPosRotions; } + void PrepareNew(TrialMol &newMol, uint molIndex); + void PrepareOld(TrialMol &oldMol, uint molIndex); + void BuildOld(TrialMol &oldMol, uint molIndex); + void BuildNew(TrialMol &newMol, uint molIndex); + DCComponent *Clone() { return new DCCrankShaftAng(*this); } private: - void ChooseTorsion(TrialMol& mol, uint molIndex, RotationMatrix& cross, - RotationMatrix& tensor); - void ChooseTorsionOld(TrialMol& mol, uint molIndex, RotationMatrix& cross, - RotationMatrix& tensor); - double CalcIntraBonded(TrialMol& mol, uint molIndex); - void ParticleNonbonded(cbmc::TrialMol const& mol, XYZArray const& trialPos, + void ChooseTorsion(TrialMol &mol, uint molIndex, RotationMatrix &cross, + RotationMatrix &tensor); + void ChooseTorsionOld(TrialMol &mol, uint molIndex, RotationMatrix &cross, + RotationMatrix &tensor); + double CalcIntraBonded(TrialMol &mol, uint molIndex); + void ParticleNonbonded(cbmc::TrialMol const &mol, XYZArray const &trialPos, const uint partIndex, const uint trials); - void ParticleNonbonded1_N(cbmc::TrialMol const& mol, XYZArray const& trialPos, + void ParticleNonbonded1_N(cbmc::TrialMol const &mol, XYZArray const &trialPos, const uint partIndex, const uint trials); - void ParticleNonbonded1_4(cbmc::TrialMol const& mol, XYZArray const& trialPos, + void ParticleNonbonded1_4(cbmc::TrialMol const &mol, XYZArray const &trialPos, const uint partIndex, const uint trials); - void ParticleNonbonded1_3(cbmc::TrialMol const& mol, XYZArray const& trialPos, + void ParticleNonbonded1_3(cbmc::TrialMol const &mol, XYZArray const &trialPos, const uint partIndex, const uint trials); - DCData* data; + DCData *data; XYZArray *multiPosRotions; uint a0, a1, a2, numAtom, totAtoms; std::vector atoms; std::vector ang; std::vector dih; }; -} -#endif +} // namespace cbmc +#endif /*DCCRANKSHAFTANG_H*/ diff --git a/src/cbmc/DCCrankShaftDih.cpp b/src/cbmc/DCCrankShaftDih.cpp index 3810e3a99..6a84f56be 100644 --- a/src/cbmc/DCCrankShaftDih.cpp +++ b/src/cbmc/DCCrankShaftDih.cpp @@ -1,56 +1,52 @@ -/******************************************************************************* -GPU OPTIMIZED MONTE CARLO (GOMC) 2.70 -Copyright (C) 2018 GOMC Group -A copy of the GNU General Public License can be found in the COPYRIGHT.txt -along with this program, also can be found at . -********************************************************************************/ +/****************************************************************************** +GPU OPTIMIZED MONTE CARLO (GOMC) Copyright (C) GOMC Group +A copy of the MIT License can be found in License.txt with this program or at +. +******************************************************************************/ #include "DCCrankShaftDih.h" -#include "TrialMol.h" -#include "PRNG.h" + +#include +#include + +#include "CalculateEnergy.h" #include "Forcefield.h" -#include "NumLib.h" #include "Geometry.h" -#include "CalculateEnergy.h" +#include "NumLib.h" +#include "PRNG.h" +#include "TrialMol.h" #include "XYZArray.h" -#include -#include -namespace cbmc -{ +namespace cbmc { struct FindA1 { - FindA1(uint x) : x(x) {}; - bool operator()(const mol_setup::Bond& b) - { - return (b.a1 == x); - } + FindA1(uint x) : x(x){}; + bool operator()(const mol_setup::Bond &b) { return (b.a1 == x); } uint x; }; -DCCrankShaftDih::DCCrankShaftDih(DCData* data, const mol_setup::MolKind& kind, - uint a0, uint a1, uint a2, uint a3) : - data(data), a0(a0), a1(a1), a2(a2), a3(a3) -{ +DCCrankShaftDih::DCCrankShaftDih(DCData *data, const mol_setup::MolKind &kind, + uint a0, uint a1, uint a2, uint a3) + : data(data), a0(a0), a1(a1), a2(a2), a3(a3) { using namespace mol_setup; std::vector visited(kind.atoms.size(), false); totAtoms = kind.atoms.size(); - //Find all the atoms that bonds with atoms a1 + // Find all the atoms that bonds with atoms a1 std::vector bonds = AtomBonds(kind, a1); - //Remove the a0-a1 bond + // Remove the a0-a1 bond bonds.erase(remove_if(bonds.begin(), bonds.end(), FindA1(a0)), bonds.end()); - //Loop through atoms that are bonded to a1 - for(uint b = 0; b < bonds.size(); b++) { - //Store the atom index if it doesnot exist - if(!visited[bonds[b].a0]) { + // Loop through atoms that are bonded to a1 + for (uint b = 0; b < bonds.size(); b++) { + // Store the atom index if it doesnot exist + if (!visited[bonds[b].a0]) { atoms.push_back(bonds[b].a0); visited[bonds[b].a0] = true; } std::vector temp = AtomBonds(kind, bonds[b].a1); - //Remove a2-a3 bonds + // Remove a2-a3 bonds temp.erase(remove_if(temp.begin(), temp.end(), FindA1(a3)), temp.end()); - for(uint i = 0; i < temp.size(); i++) { - if(!visited[temp[i].a0]) { + for (uint i = 0; i < temp.size(); i++) { + if (!visited[temp[i].a0]) { bonds.push_back(temp[i]); } } @@ -59,111 +55,108 @@ DCCrankShaftDih::DCCrankShaftDih(DCData* data, const mol_setup::MolKind& kind, numAtom = atoms.size(); multiPosRotions = new XYZArray[numAtom]; - for(uint i = 0; i < numAtom; ++i) { + for (uint i = 0; i < numAtom; ++i) { multiPosRotions[i] = XYZArray(data->nLJTrialsNth); } - if(data->nLJTrialsNth < 1) { + if (data->nLJTrialsNth < 1) { std::cout << "Error: CBMC secondary atom trials must be greater than 0.\n"; exit(EXIT_FAILURE); } - //Find the angles affected by rotation - //First find the angle x-a0-a1 + // Find the angles affected by rotation + // First find the angle x-a0-a1 ang = AtomMidEndAngles(kind, a0, a1); - //Add angle with a2-a3-x + // Add angle with a2-a3-x std::vector tempAng = AtomMidEndAngles(kind, a3, a2); ang.insert(ang.end(), tempAng.begin(), tempAng.end()); - //Find the dihedral affected by rotation - //First find the dihedral with x-a0-a1-x in the middle + // Find the dihedral affected by rotation + // First find the dihedral with x-a0-a1-x in the middle dih = DihsOnBond(kind, a0, a1); - //Add dihedral with x-a2-a3-x + // Add dihedral with x-a2-a3-x std::vector tempDih = DihsOnBond(kind, a2, a3); dih.insert(dih.end(), tempDih.begin(), tempDih.end()); - //Add dihedral with atom a1 in one end: x-x-x-a1 + // Add dihedral with atom a1 in one end: x-x-x-a1 tempDih = AtomEndDihs(kind, a1); - //Avoid double counting the dihedral - for(uint i = 0; i < tempDih.size(); i++) { + // Avoid double counting the dihedral + for (uint i = 0; i < tempDih.size(); i++) { bool found = false; - for(uint j = 0; j < dih.size(); j++) { - if(tempDih[i] == dih[j]) { + for (uint j = 0; j < dih.size(); j++) { + if (tempDih[i] == dih[j]) { found = true; } } - if(!found) { + if (!found) { dih.push_back(tempDih[i]); } } - //Add dihedral with atom a2 in one end: x-x-x-a2 + // Add dihedral with atom a2 in one end: x-x-x-a2 tempDih = AtomEndDihs(kind, a2); - //Avoid double counting the dihedral - for(uint i = 0; i < tempDih.size(); i++) { + // Avoid double counting the dihedral + for (uint i = 0; i < tempDih.size(); i++) { bool found = false; - for(uint j = 0; j < dih.size(); j++) { - if(tempDih[i] == dih[j]) { + for (uint j = 0; j < dih.size(); j++) { + if (tempDih[i] == dih[j]) { found = true; } } - if(!found) { + if (!found) { dih.push_back(tempDih[i]); } } /* for(uint i = 0; i < dih.size(); i++) { - printf("Dinhedral on %d-%d-%d-%d: %d -> %d -> %d -> %d \n", a0, a1, a2, a3, dih[i].a0, dih[i].a1, dih[i].a2, dih[i].a3); + printf("Dinhedral on %d-%d-%d-%d: %d -> %d -> %d -> %d \n", a0, a1, a2, a3, + dih[i].a0, dih[i].a1, dih[i].a2, dih[i].a3); } */ } -void DCCrankShaftDih::PrepareOld(TrialMol& oldMol, uint molIndex) -{ +void DCCrankShaftDih::PrepareOld(TrialMol &oldMol, uint molIndex) { for (uint a = 0; a < totAtoms; a++) { oldMol.ConfirmOldAtom(a); } XYZ center = oldMol.AtomPosition(a0); - for(uint i = 0; i < numAtom; i++) { - //Unwrap the coordinates with respect to a0. + for (uint i = 0; i < numAtom; i++) { + // Unwrap the coordinates with respect to a0. XYZ temp = oldMol.AtomPosition(atoms[i]); XYZ coord = data->axes.UnwrapPBC(temp, oldMol.GetBox(), center); - //Shift the atoms to origin + // Shift the atoms to origin coord -= center; multiPosRotions[i].Set(0, coord); } } -void DCCrankShaftDih::PrepareNew(TrialMol& newMol, uint molIndex) -{ +void DCCrankShaftDih::PrepareNew(TrialMol &newMol, uint molIndex) { for (uint a = 0; a < totAtoms; a++) { newMol.ConfirmOldAtom(a); } XYZ center = newMol.AtomPosition(a0); - for(uint i = 0; i < numAtom; i++) { - //Unwrap the coordinates with respect to a0. + for (uint i = 0; i < numAtom; i++) { + // Unwrap the coordinates with respect to a0. XYZ temp = newMol.AtomPosition(atoms[i]); XYZ coord = data->axes.UnwrapPBC(temp, newMol.GetBox(), center); - //Shift the atoms to origin + // Shift the atoms to origin coord -= center; multiPosRotions[i].Set(0, coord); } } - -void DCCrankShaftDih::BuildOld(TrialMol& oldMol, uint molIndex) -{ - PRNG& prng = data->prng; +void DCCrankShaftDih::BuildOld(TrialMol &oldMol, uint molIndex) { + PRNG &prng = data->prng; uint nLJTrials = data->nLJTrialsNth; uint nDihTrials = data->nDihTrials; - double* torsion = data->angles; - double* torWeights = data->angleWeights; - double* torEnergy = data->angleEnergy; - double* bondedEn = data->bonded; - double* nonbonded = data->nonbonded; - double* ljWeights = data->ljWeights; - double* inter = data->inter; - double* real = data->real; - bool* overlap = data->overlap; + double *torsion = data->angles; + double *torWeights = data->angleWeights; + double *torEnergy = data->angleEnergy; + double *bondedEn = data->bonded; + double *nonbonded = data->nonbonded; + double *ljWeights = data->ljWeights; + double *inter = data->inter; + double *real = data->real; + bool *overlap = data->overlap; double stepWeight = 0; std::fill_n(inter, nLJTrials, 0.0); @@ -172,7 +165,7 @@ void DCCrankShaftDih::BuildOld(TrialMol& oldMol, uint molIndex) std::fill_n(nonbonded, nLJTrials, 0.0); std::fill_n(overlap, nLJTrials, false); - //Set up rotation matrix using a0-a3 axis. + // Set up rotation matrix using a0-a3 axis. XYZ center = oldMol.AtomPosition(a0); XYZ rotAxis = oldMol.AtomPosition(a0) - oldMol.AtomPosition(a3); rotAxis = data->axes.MinImage(rotAxis, oldMol.GetBox()); @@ -180,19 +173,18 @@ void DCCrankShaftDih::BuildOld(TrialMol& oldMol, uint molIndex) RotationMatrix cross = RotationMatrix::CrossProduct(rotAxis); RotationMatrix tensor = RotationMatrix::TensorProduct(rotAxis); - //Spin all nLJTrial except the original coordinates + // Spin all nLJTrial except the original coordinates for (uint lj = nLJTrials; lj-- > 1;) { ChooseTorsion(oldMol, molIndex, cross, tensor); - ljWeights[lj] = std::accumulate(torWeights, - torWeights + nDihTrials, 0.0); + ljWeights[lj] = std::accumulate(torWeights, torWeights + nDihTrials, 0.0); uint winner = prng.PickWeighted(torWeights, nDihTrials, ljWeights[lj]); bondedEn[lj] = torEnergy[winner]; - //convert chosen torsion to 3D positions - RotationMatrix spin = RotationMatrix::FromAxisAngle(torsion[winner], - cross, tensor); + // convert chosen torsion to 3D positions + RotationMatrix spin = + RotationMatrix::FromAxisAngle(torsion[winner], cross, tensor); for (uint a = 0; a < numAtom; a++) { - //find positions + // find positions multiPosRotions[a].Set(lj, spin.Apply(multiPosRotions[a][0])); multiPosRotions[a].Add(lj, center); } @@ -203,13 +195,13 @@ void DCCrankShaftDih::BuildOld(TrialMol& oldMol, uint molIndex) bondedEn[0] = torEnergy[0]; for (uint a = 0; a < numAtom; a++) { - //Shift original coordinate back. + // Shift original coordinate back. multiPosRotions[a].Add(0, center); - //Wrap the atom coordinates + // Wrap the atom coordinates data->axes.WrapPBC(multiPosRotions[a], oldMol.GetBox()); - //Calculate nonbonded energy - data->calc.ParticleInter(inter, real, multiPosRotions[a], overlap, - atoms[a], molIndex, oldMol.GetBox(), nLJTrials); + // Calculate nonbonded energy + data->calc.ParticleInter(inter, real, multiPosRotions[a], overlap, atoms[a], + molIndex, oldMol.GetBox(), nLJTrials); ParticleNonbonded(oldMol, multiPosRotions[a], atoms[a], nLJTrials); } @@ -220,29 +212,27 @@ void DCCrankShaftDih::BuildOld(TrialMol& oldMol, uint molIndex) } oldMol.UpdateOverlap(overlap[0]); oldMol.MultWeight(stepWeight / nLJTrials); - oldMol.AddEnergy(Energy(bondedEn[0], nonbonded[0], - inter[0], real[0], - 0.0, 0.0, 0.0)); + oldMol.AddEnergy( + Energy(bondedEn[0], nonbonded[0], inter[0], real[0], 0.0, 0.0, 0.0)); for (uint a = 0; a < numAtom; a++) { oldMol.AddAtom(atoms[a], multiPosRotions[a][0]); } } -void DCCrankShaftDih::BuildNew(TrialMol& newMol, uint molIndex) -{ - PRNG& prng = data->prng; +void DCCrankShaftDih::BuildNew(TrialMol &newMol, uint molIndex) { + PRNG &prng = data->prng; uint nLJTrials = data->nLJTrialsNth; uint nDihTrials = data->nDihTrials; - double* torsion = data->angles; - double* torWeights = data->angleWeights; - double* torEnergy = data->angleEnergy; - double* bondedEn = data->bonded; - double* nonbonded = data->nonbonded; - double* ljWeights = data->ljWeights; - double* inter = data->inter; - double* real = data->real; - bool* overlap = data->overlap; + double *torsion = data->angles; + double *torWeights = data->angleWeights; + double *torEnergy = data->angleEnergy; + double *bondedEn = data->bonded; + double *nonbonded = data->nonbonded; + double *ljWeights = data->ljWeights; + double *inter = data->inter; + double *real = data->real; + bool *overlap = data->overlap; double stepWeight = 0; std::fill_n(inter, nLJTrials, 0.0); @@ -251,7 +241,7 @@ void DCCrankShaftDih::BuildNew(TrialMol& newMol, uint molIndex) std::fill_n(nonbonded, nLJTrials, 0.0); std::fill_n(overlap, nLJTrials, false); - //Set up rotation matrix using a0-a3 axis. + // Set up rotation matrix using a0-a3 axis. XYZ center = newMol.AtomPosition(a0); XYZ rotAxis = newMol.AtomPosition(a0) - newMol.AtomPosition(a3); rotAxis = data->axes.MinImage(rotAxis, newMol.GetBox()); @@ -259,30 +249,29 @@ void DCCrankShaftDih::BuildNew(TrialMol& newMol, uint molIndex) RotationMatrix cross = RotationMatrix::CrossProduct(rotAxis); RotationMatrix tensor = RotationMatrix::TensorProduct(rotAxis); - //Go backward to to preserve prototype + // Go backward to to preserve prototype for (uint lj = nLJTrials; lj-- > 0;) { ChooseTorsion(newMol, molIndex, cross, tensor); - ljWeights[lj] = std::accumulate(torWeights, - torWeights + nDihTrials, 0.0); + ljWeights[lj] = std::accumulate(torWeights, torWeights + nDihTrials, 0.0); uint winner = prng.PickWeighted(torWeights, nDihTrials, ljWeights[lj]); bondedEn[lj] = torEnergy[winner]; - //convert chosen torsion to 3D positions - RotationMatrix spin = RotationMatrix::FromAxisAngle(torsion[winner], - cross, tensor); + // convert chosen torsion to 3D positions + RotationMatrix spin = + RotationMatrix::FromAxisAngle(torsion[winner], cross, tensor); for (uint a = 0; a < numAtom; a++) { - //find positions + // find positions multiPosRotions[a].Set(lj, spin.Apply(multiPosRotions[a][0])); multiPosRotions[a].Add(lj, center); } } for (uint a = 0; a < numAtom; a++) { - //Wrap the atom coordinates + // Wrap the atom coordinates data->axes.WrapPBC(multiPosRotions[a], newMol.GetBox()); - //Calculate nonbonded energy - data->calc.ParticleInter(inter, real, multiPosRotions[a], overlap, - atoms[a], molIndex, newMol.GetBox(), nLJTrials); + // Calculate nonbonded energy + data->calc.ParticleInter(inter, real, multiPosRotions[a], overlap, atoms[a], + molIndex, newMol.GetBox(), nLJTrials); ParticleNonbonded(newMol, multiPosRotions[a], atoms[a], nLJTrials); } @@ -294,31 +283,28 @@ void DCCrankShaftDih::BuildNew(TrialMol& newMol, uint molIndex) uint winner = prng.PickWeighted(ljWeights, nLJTrials, stepWeight); newMol.UpdateOverlap(overlap[winner]); newMol.MultWeight(stepWeight / nLJTrials); - newMol.AddEnergy(Energy(bondedEn[winner], nonbonded[winner], - inter[winner], real[winner], - 0.0, 0.0, 0.0)); + newMol.AddEnergy(Energy(bondedEn[winner], nonbonded[winner], inter[winner], + real[winner], 0.0, 0.0, 0.0)); for (uint a = 0; a < numAtom; a++) { newMol.AddAtom(atoms[a], multiPosRotions[a][winner]); } - } -void DCCrankShaftDih::ChooseTorsion(TrialMol& mol, uint molIndex, - RotationMatrix& cross, - RotationMatrix& tensor) -{ +void DCCrankShaftDih::ChooseTorsion(TrialMol &mol, uint molIndex, + RotationMatrix &cross, + RotationMatrix &tensor) { uint nDihTrials = data->nDihTrials; - double* torsion = data->angles; - double* torWeights = data->angleWeights; - double* torEnergy = data->angleEnergy; + double *torsion = data->angles; + double *torWeights = data->angleWeights; + double *torEnergy = data->angleEnergy; XYZ center = mol.AtomPosition(a0); for (uint tor = 0; tor < nDihTrials; ++tor) { torsion[tor] = data->prng.rand(2.0 * M_PI); - //convert chosen torsion to 3D positions - RotationMatrix spin = RotationMatrix::FromAxisAngle(torsion[tor], - cross, tensor); + // convert chosen torsion to 3D positions + RotationMatrix spin = + RotationMatrix::FromAxisAngle(torsion[tor], cross, tensor); for (uint a = 0; a < numAtom; a++) { XYZ coord = spin.Apply(multiPosRotions[a][0]); mol.AddAtom(atoms[a], coord + center); @@ -329,22 +315,21 @@ void DCCrankShaftDih::ChooseTorsion(TrialMol& mol, uint molIndex, } } -void DCCrankShaftDih::ChooseTorsionOld(TrialMol& mol, uint molIndex, - RotationMatrix& cross, - RotationMatrix& tensor) -{ +void DCCrankShaftDih::ChooseTorsionOld(TrialMol &mol, uint molIndex, + RotationMatrix &cross, + RotationMatrix &tensor) { uint nDihTrials = data->nDihTrials; - double* torsion = data->angles; - double* torWeights = data->angleWeights; - double* torEnergy = data->angleEnergy; + double *torsion = data->angles; + double *torWeights = data->angleWeights; + double *torEnergy = data->angleEnergy; XYZ center = mol.AtomPosition(a0); for (uint tor = 0; tor < nDihTrials; ++tor) { - //Use actual coordinate fir first torsion trial + // Use actual coordinate fir first torsion trial torsion[tor] = (tor == 0) ? 0.0 : data->prng.rand(2.0 * M_PI); - //convert chosen torsion to 3D positions - RotationMatrix spin = RotationMatrix::FromAxisAngle(torsion[tor], - cross, tensor); + // convert chosen torsion to 3D positions + RotationMatrix spin = + RotationMatrix::FromAxisAngle(torsion[tor], cross, tensor); for (uint a = 0; a < numAtom; a++) { XYZ coord = spin.Apply(multiPosRotions[a][0]); mol.AddAtom(atoms[a], coord + center); @@ -355,21 +340,19 @@ void DCCrankShaftDih::ChooseTorsionOld(TrialMol& mol, uint molIndex, } } -double DCCrankShaftDih::CalcIntraBonded(TrialMol& mol, uint molIndex) -{ - +double DCCrankShaftDih::CalcIntraBonded(TrialMol &mol, uint molIndex) { double bondedEn = 0.0; uint box = mol.GetBox(); XYZ b1, b2, b3; const XYZArray &coords = mol.GetCoords(); - for(uint i = 0; i < ang.size(); i++) { + for (uint i = 0; i < ang.size(); i++) { b1 = data->axes.MinImage(coords.Difference(ang[i].a0, ang[i].a1), box); b2 = data->axes.MinImage(coords.Difference(ang[i].a2, ang[i].a1), box); bondedEn += data->ff.angles->Calc(ang[i].kind, geom::Theta(b1, b2)); } - for(uint i = 0; i < dih.size(); i++) { - //No need to calcminImage since we unwrap it + for (uint i = 0; i < dih.size(); i++) { + // No need to calcminImage since we unwrap it b1 = data->axes.MinImage(coords.Difference(dih[i].a1, dih[i].a0), box); b2 = data->axes.MinImage(coords.Difference(dih[i].a2, dih[i].a1), box); b3 = data->axes.MinImage(coords.Difference(dih[i].a3, dih[i].a2), box); @@ -378,37 +361,35 @@ double DCCrankShaftDih::CalcIntraBonded(TrialMol& mol, uint molIndex) return bondedEn; } -void DCCrankShaftDih::ParticleNonbonded(cbmc::TrialMol const& mol, - XYZArray const& trialPos, +void DCCrankShaftDih::ParticleNonbonded(cbmc::TrialMol const &mol, + XYZArray const &trialPos, const uint partIndex, - const uint trials) -{ + const uint trials) { ParticleNonbonded1_N(mol, trialPos, partIndex, trials); ParticleNonbonded1_4(mol, trialPos, partIndex, trials); ParticleNonbonded1_3(mol, trialPos, partIndex, trials); } -void DCCrankShaftDih::ParticleNonbonded1_N(cbmc::TrialMol const& mol, - XYZArray const& trialPos, - const uint partIndex, - const uint trials) -{ - double* nonbonded = data->nonbonded; +void DCCrankShaftDih::ParticleNonbonded1_N(cbmc::TrialMol const &mol, + XYZArray const &trialPos, + const uint partIndex, + const uint trials) { + double *nonbonded = data->nonbonded; uint box = mol.GetBox(); - const MoleculeKind& kind = mol.GetKind(); - //loop over all partners of the trial particle - const uint* partner = kind.sortedNB.Begin(partIndex); - const uint* end = kind.sortedNB.End(partIndex); + const MoleculeKind &kind = mol.GetKind(); + // loop over all partners of the trial particle + const uint *partner = kind.sortedNB.Begin(partIndex); + const uint *end = kind.sortedNB.End(partIndex); while (partner != end) { - if(mol.AtomExists(*partner) && + if (mol.AtomExists(*partner) && (std::find(atoms.begin(), atoms.end(), *partner) == atoms.end())) { for (uint t = 0; t < trials; ++t) { double distSq; - if(data->axes.InRcut(distSq, trialPos, t, mol.GetCoords(), *partner, box)) { - nonbonded[t] += data->ff.particles->CalcEn(distSq, - kind.AtomKind(partIndex), - kind.AtomKind(*partner), 1.0); - if(data->ff.electrostatic) { + if (data->axes.InRcut(distSq, trialPos, t, mol.GetCoords(), *partner, + box)) { + nonbonded[t] += data->ff.particles->CalcEn( + distSq, kind.AtomKind(partIndex), kind.AtomKind(*partner), 1.0); + if (data->ff.electrostatic) { double qi_qj_Fact = kind.AtomCharge(partIndex) * kind.AtomCharge(*partner) * num::qqFact; data->ff.particles->CalcCoulombAdd_1_4(nonbonded[t], distSq, @@ -421,30 +402,30 @@ void DCCrankShaftDih::ParticleNonbonded1_N(cbmc::TrialMol const& mol, } } -void DCCrankShaftDih::ParticleNonbonded1_4(cbmc::TrialMol const& mol, - XYZArray const& trialPos, - const uint partIndex, - const uint trials) -{ - if(!data->ff.OneFour) +void DCCrankShaftDih::ParticleNonbonded1_4(cbmc::TrialMol const &mol, + XYZArray const &trialPos, + const uint partIndex, + const uint trials) { + if (!data->ff.OneFour) return; - double* nonbonded = data->nonbonded; + double *nonbonded = data->nonbonded; uint box = mol.GetBox(); - const MoleculeKind& kind = mol.GetKind(); - //loop over all partners of the trial particle - const uint* partner = kind.sortedNB_1_4.Begin(partIndex); - const uint* end = kind.sortedNB_1_4.End(partIndex); + const MoleculeKind &kind = mol.GetKind(); + // loop over all partners of the trial particle + const uint *partner = kind.sortedNB_1_4.Begin(partIndex); + const uint *end = kind.sortedNB_1_4.End(partIndex); while (partner != end) { - if(mol.AtomExists(*partner) && + if (mol.AtomExists(*partner) && (std::find(atoms.begin(), atoms.end(), *partner) == atoms.end())) { for (uint t = 0; t < trials; ++t) { double distSq; - if(data->axes.InRcut(distSq, trialPos, t, mol.GetCoords(), *partner, box)) { + if (data->axes.InRcut(distSq, trialPos, t, mol.GetCoords(), *partner, + box)) { data->ff.particles->CalcAdd_1_4(nonbonded[t], distSq, kind.AtomKind(partIndex), kind.AtomKind(*partner)); - if(data->ff.electrostatic) { + if (data->ff.electrostatic) { double qi_qj_Fact = kind.AtomCharge(partIndex) * kind.AtomCharge(*partner) * num::qqFact; data->ff.particles->CalcCoulombAdd_1_4(nonbonded[t], distSq, @@ -457,30 +438,30 @@ void DCCrankShaftDih::ParticleNonbonded1_4(cbmc::TrialMol const& mol, } } -void DCCrankShaftDih::ParticleNonbonded1_3(cbmc::TrialMol const& mol, - XYZArray const& trialPos, - const uint partIndex, - const uint trials) -{ - if(!data->ff.OneThree) +void DCCrankShaftDih::ParticleNonbonded1_3(cbmc::TrialMol const &mol, + XYZArray const &trialPos, + const uint partIndex, + const uint trials) { + if (!data->ff.OneThree) return; - double* nonbonded = data->nonbonded; + double *nonbonded = data->nonbonded; uint box = mol.GetBox(); - const MoleculeKind& kind = mol.GetKind(); - //loop over all partners of the trial particle - const uint* partner = kind.sortedNB_1_3.Begin(partIndex); - const uint* end = kind.sortedNB_1_3.End(partIndex); + const MoleculeKind &kind = mol.GetKind(); + // loop over all partners of the trial particle + const uint *partner = kind.sortedNB_1_3.Begin(partIndex); + const uint *end = kind.sortedNB_1_3.End(partIndex); while (partner != end) { - if(mol.AtomExists(*partner) && + if (mol.AtomExists(*partner) && (std::find(atoms.begin(), atoms.end(), *partner) == atoms.end())) { for (uint t = 0; t < trials; ++t) { double distSq; - if(data->axes.InRcut(distSq, trialPos, t, mol.GetCoords(), *partner, box)) { + if (data->axes.InRcut(distSq, trialPos, t, mol.GetCoords(), *partner, + box)) { data->ff.particles->CalcAdd_1_4(nonbonded[t], distSq, kind.AtomKind(partIndex), kind.AtomKind(*partner)); - if(data->ff.electrostatic) { + if (data->ff.electrostatic) { double qi_qj_Fact = kind.AtomCharge(partIndex) * kind.AtomCharge(*partner) * num::qqFact; data->ff.particles->CalcCoulombAdd_1_4(nonbonded[t], distSq, @@ -493,4 +474,4 @@ void DCCrankShaftDih::ParticleNonbonded1_3(cbmc::TrialMol const& mol, } } -} +} // namespace cbmc diff --git a/src/cbmc/DCCrankShaftDih.h b/src/cbmc/DCCrankShaftDih.h index a49377af6..76d638afa 100644 --- a/src/cbmc/DCCrankShaftDih.h +++ b/src/cbmc/DCCrankShaftDih.h @@ -1,64 +1,56 @@ -/******************************************************************************* -GPU OPTIMIZED MONTE CARLO (GOMC) 2.70 -Copyright (C) 2018 GOMC Group -A copy of the GNU General Public License can be found in the COPYRIGHT.txt -along with this program, also can be found at . -********************************************************************************/ +/****************************************************************************** +GPU OPTIMIZED MONTE CARLO (GOMC) Copyright (C) GOMC Group +A copy of the MIT License can be found in License.txt with this program or at +. +******************************************************************************/ #ifndef DCCRANKSHAFTDIH_H #define DCCRANKSHAFTDIH_H +#include + +#include "BasicTypes.h" #include "DCComponent.h" #include "DCData.h" -#include "BasicTypes.h" -#include "TransformMatrix.h" #include "MolSetup.h" -#include +#include "TransformMatrix.h" using namespace mol_setup; -namespace cbmc -{ +namespace cbmc { class DCCrankShaftDih; -class DCCrankShaftDih : public DCComponent -{ +class DCCrankShaftDih : public DCComponent { public: - DCCrankShaftDih(DCData* data, const mol_setup::MolKind& kind, - uint a0, uint a1, uint a2, uint a3); - ~DCCrankShaftDih() - { - delete[] multiPosRotions; - } - void PrepareNew(TrialMol& newMol, uint molIndex); - void PrepareOld(TrialMol& oldMol, uint molIndex); - void BuildOld(TrialMol& oldMol, uint molIndex); - void BuildNew(TrialMol& newMol, uint molIndex); - DCComponent* Clone() - { - return new DCCrankShaftDih(*this); - } + DCCrankShaftDih(DCData *data, const mol_setup::MolKind &kind, uint a0, + uint a1, uint a2, uint a3); + ~DCCrankShaftDih() { delete[] multiPosRotions; } + void PrepareNew(TrialMol &newMol, uint molIndex); + void PrepareOld(TrialMol &oldMol, uint molIndex); + void BuildOld(TrialMol &oldMol, uint molIndex); + void BuildNew(TrialMol &newMol, uint molIndex); + DCComponent *Clone() { return new DCCrankShaftDih(*this); } private: - void ChooseTorsion(TrialMol& mol, uint molIndex, RotationMatrix& cross, - RotationMatrix& tensor); - void ChooseTorsionOld(TrialMol& mol, uint molIndex, RotationMatrix& cross, - RotationMatrix& tensor); - double CalcIntraBonded(TrialMol& mol, uint molIndex); - void ParticleNonbonded(cbmc::TrialMol const& mol, XYZArray const& trialPos, + void ChooseTorsion(TrialMol &mol, uint molIndex, RotationMatrix &cross, + RotationMatrix &tensor); + void ChooseTorsionOld(TrialMol &mol, uint molIndex, RotationMatrix &cross, + RotationMatrix &tensor); + double CalcIntraBonded(TrialMol &mol, uint molIndex); + void ParticleNonbonded(cbmc::TrialMol const &mol, XYZArray const &trialPos, const uint partIndex, const uint trials); - void ParticleNonbonded1_N(cbmc::TrialMol const& mol, XYZArray const& trialPos, + void ParticleNonbonded1_N(cbmc::TrialMol const &mol, XYZArray const &trialPos, const uint partIndex, const uint trials); - void ParticleNonbonded1_4(cbmc::TrialMol const& mol, XYZArray const& trialPos, + void ParticleNonbonded1_4(cbmc::TrialMol const &mol, XYZArray const &trialPos, const uint partIndex, const uint trials); - void ParticleNonbonded1_3(cbmc::TrialMol const& mol, XYZArray const& trialPos, + void ParticleNonbonded1_3(cbmc::TrialMol const &mol, XYZArray const &trialPos, const uint partIndex, const uint trials); - DCData* data; + DCData *data; XYZArray *multiPosRotions; uint a0, a1, a2, a3, numAtom, totAtoms; std::vector atoms; std::vector ang; std::vector dih; }; -} -#endif +} // namespace cbmc +#endif /*DCCRANKSHAFTDIH_H*/ diff --git a/src/cbmc/DCCyclic.cpp b/src/cbmc/DCCyclic.cpp index b463c9271..355aebca9 100644 --- a/src/cbmc/DCCyclic.cpp +++ b/src/cbmc/DCCyclic.cpp @@ -1,43 +1,43 @@ -/******************************************************************************* -GPU OPTIMIZED MONTE CARLO (GOMC) 2.70 -Copyright (C) 2018 GOMC Group -A copy of the GNU General Public License can be found in the COPYRIGHT.txt -along with this program, also can be found at . -********************************************************************************/ +/****************************************************************************** +GPU OPTIMIZED MONTE CARLO (GOMC) Copyright (C) GOMC Group +A copy of the MIT License can be found in License.txt with this program or at +. +******************************************************************************/ #include "DCCyclic.h" + +#include +#include + +#include "DCCrankShaftAng.h" +#include "DCFreeCycle.h" +#include "DCFreeCycleSeed.h" #include "DCFreeHedron.h" -#include "DCLinkedHedron.h" #include "DCFreeHedronSeed.h" -#include "DCFreeCycle.h" #include "DCLinkedCycle.h" -#include "DCFreeCycleSeed.h" +#include "DCLinkedHedron.h" #include "DCRotateCOM.h" -#include "DCCrankShaftAng.h" #include "DCRotateOnAtom.h" #include "FloydWarshallCycle.h" -#include -#include -namespace cbmc -{ -DCCyclic::DCCyclic(System& sys, const Forcefield& ff, - const MoleculeKind& kind, const Setup& set) - : data(sys, ff, set) -{ +namespace cbmc { +DCCyclic::DCCyclic(System &sys, const Forcefield &ff, const MoleculeKind &kind, + const Setup &set) + : data(sys, ff, set) { using namespace mol_setup; - MolMap::const_iterator it = set.mol.kindMap.find(kind.name); + MolMap::const_iterator it = set.mol.kindMap.find(kind.uniqueName); assert(it != set.mol.kindMap.end()); const MolKind setupKind = it->second; totAtom = setupKind.atoms.size(); - if(totAtom < 4) { - std::cout << "Error: GOMC does not support cyclic molecule with 3 atoms!\n\n"; + if (totAtom < 4) { + std::cout + << "Error: GOMC does not support cyclic molecule with 3 atoms!\n\n"; exit(EXIT_FAILURE); } idExchange = new DCRotateCOM(&data, setupKind); - //init the coordinate + // init the coordinate coords.Init(totAtom); std::vector atomToNode(totAtom, 0); @@ -46,16 +46,16 @@ DCCyclic::DCCyclic(System& sys, const Forcefield& ff, ringIdx.resize(totAtom, -1); CircuitFinder CF(totAtom); - //Count the number of bonds for each atom + // Count the number of bonds for each atom for (uint b = 0; b < setupKind.bonds.size(); ++b) { - const Bond& bond = setupKind.bonds[b]; + const Bond &bond = setupKind.bonds[b]; ++bondCount[bond.a0]; ++bondCount[bond.a1]; CF.addEdge(bond.a0, bond.a1); CF.addEdge(bond.a1, bond.a0); } cyclicAtoms = CF.GetAllCommonCycles(); - //Find the ringindex that each atom belongs to + // Find the ringindex that each atom belongs to for (uint atom = 0; atom < totAtom; ++atom) { if (bondCount[atom] < 2) { atomToNode[atom] = -1; @@ -63,8 +63,8 @@ DCCyclic::DCCyclic(System& sys, const Forcefield& ff, ringIdx[atom] = -1; } else { for (uint i = 0; i < cyclicAtoms.size(); i++) { - if (std::find(cyclicAtoms[i].begin(), cyclicAtoms[i].end(), atom) - != cyclicAtoms[i].end()) { + if (std::find(cyclicAtoms[i].begin(), cyclicAtoms[i].end(), atom) != + cyclicAtoms[i].end()) { isRing[atom] = true; ringIdx[atom] = i; break; @@ -73,81 +73,85 @@ DCCyclic::DCCyclic(System& sys, const Forcefield& ff, } } - //Find the node (number of bound > 1) - //Construct the starting node (DCFreeHedron or DCFreeCycle) - //Construct the Linking node (DCLinkHedron or DCLinkedCycle or DCCloseCycle) + // Find the node (number of bound > 1) + // Construct the starting node (DCFreeHedron or DCFreeCycle) + // Construct the Linking node (DCLinkHedron or DCLinkedCycle or DCCloseCycle) for (uint atom = 0; atom < totAtom; ++atom) { if (bondCount[atom] < 2) { atomToNode[atom] = -1; } else { - //Get the information of other Atoms that are bonded to the atom + // Get the information of other Atoms that are bonded to the atom std::vector bonds = AtomBonds(setupKind, atom); atomToNode[atom] = nodes.size(); - //Add atom to the node list and initialize it with DCFreeHedron, atom and + // Add atom to the node list and initialize it with DCFreeHedron, atom and // the first partner of the atom nodes.push_back(Node()); - Node& node = nodes.back(); + Node &node = nodes.back(); - //Check if the node belongs to a ring or not - if(isRing[atom]) { + // Check if the node belongs to a ring or not + if (isRing[atom]) { int prev = -1; - for(uint i = 0; i < bonds.size(); i++) { - //Use one of the atoms that is in the ring as prev - if(isRing[bonds[i].a1]) { + for (uint i = 0; i < bonds.size(); i++) { + // Use one of the atoms that is in the ring as prev + if (isRing[bonds[i].a1]) { prev = bonds[i].a1; break; } } assert(prev != -1); - //Atoms bonded to atom will be build from focus (atom) in random loc. - node.starting = new DCFreeCycle(&data, setupKind, cyclicAtoms[ringIdx[atom]], - atom, prev); - //Atoms bonded to atom will be build from focus (atom) in specified loc. - node.restarting = new DCFreeCycleSeed(&data, setupKind, cyclicAtoms[ringIdx[atom]], - atom, prev); + // Atoms bonded to atom will be build from focus (atom) in random loc. + node.starting = new DCFreeCycle(&data, setupKind, + cyclicAtoms[ringIdx[atom]], atom, prev); + // Atoms bonded to atom will be build from focus (atom) in specified + // loc. + node.restarting = new DCFreeCycleSeed( + &data, setupKind, cyclicAtoms[ringIdx[atom]], atom, prev); } else { - //Atoms bonded to atom will be build from focus (atom) in random loc. - node.starting = new DCFreeHedron(&data, setupKind, atom, - bonds[0].a1); - //Atoms bonded to atom will be build from focus (atom) in specified loc. - node.restarting = new DCFreeHedronSeed(&data, setupKind, atom, - bonds[0].a1); + // Atoms bonded to atom will be build from focus (atom) in random loc. + node.starting = new DCFreeHedron(&data, setupKind, atom, bonds[0].a1); + // Atoms bonded to atom will be build from focus (atom) in specified + // loc. + node.restarting = + new DCFreeHedronSeed(&data, setupKind, atom, bonds[0].a1); } - //set the atom index of the node + // set the atom index of the node node.atomIndex = atom; - //Loop through all the bonds + // Loop through all the bonds for (uint i = 0; i < bonds.size(); ++i) { uint partner = bonds[i].a1; - //Store partner index for each node + // Store partner index for each node node.partnerIndex.push_back(partner); - if(bondCount[partner] == 1) { + if (bondCount[partner] == 1) { continue; } - if(isRing[partner]) { - //Add partner to the edge list of node and initialize it with partner - //and the atom in DCLinkedHedron or DCLinkedCycle or DCCloseCycle - //Atoms will be build from prev(atom) to focus(partner) - Edge e = Edge(partner, new DCLinkedCycle(&data, setupKind, cyclicAtoms[ringIdx[partner]], - partner, atom)); + if (isRing[partner]) { + // Add partner to the edge list of node and initialize it with partner + // and the atom in DCLinkedHedron or DCLinkedCycle or DCCloseCycle + // Atoms will be build from prev(atom) to focus(partner) + Edge e = + Edge(partner, new DCLinkedCycle(&data, setupKind, + cyclicAtoms[ringIdx[partner]], + partner, atom)); node.edges.push_back(e); } else { - //Add partner to the edge list of node and initialize it with partner - //and the atom in DCLinkedHedron or DCLinkedCycle or DCCloseCycle - //Atoms will be build from prev(atom) to focus(partner) - Edge e = Edge(partner, new DCLinkedHedron(&data, setupKind, partner, atom)); + // Add partner to the edge list of node and initialize it with partner + // and the atom in DCLinkedHedron or DCLinkedCycle or DCCloseCycle + // Atoms will be build from prev(atom) to focus(partner) + Edge e = Edge(partner, + new DCLinkedHedron(&data, setupKind, partner, atom)); node.edges.push_back(e); } } } } - //reassign destination values from atom indices to node indices + // reassign destination values from atom indices to node indices for (uint i = 0; i < nodes.size(); ++i) { for (uint j = 0; j < nodes[i].edges.size(); ++j) { - int& dest = nodes[i].edges[j].destination; + int &dest = nodes[i].edges[j].destination; dest = atomToNode[dest]; assert(dest != -1); } @@ -156,193 +160,188 @@ DCCyclic::DCCyclic(System& sys, const Forcefield& ff, InitCrankShaft(setupKind); } -void DCCyclic::InitCrankShaft(const mol_setup::MolKind& kind) -{ +void DCCyclic::InitCrankShaft(const mol_setup::MolKind &kind) { using namespace mol_setup; std::vector angles = AngsAll(kind); std::vector bondCount(totAtom, 0); std::vector allBonds = BondsAll(kind); - //Count the number of bonds for each atom + // Count the number of bonds for each atom for (uint b = 0; b < allBonds.size(); ++b) { ++bondCount[allBonds[b].a0]; ++bondCount[allBonds[b].a1]; } - for(uint a = 0; a < angles.size(); a++) { - //find the atomindex in the angle + for (uint a = 0; a < angles.size(); a++) { + // find the atomindex in the angle uint a0 = angles[a].a0; uint a1 = angles[a].a1; uint a2 = angles[a].a2; - //ignore single bonded atoms - if(bondCount[a0] == 1 && bondCount[a2] == 1) { + // ignore single bonded atoms + if (bondCount[a0] == 1 && bondCount[a2] == 1) { continue; } bool fixAngle = false; - //Find all the angle that forms x-a0-a1 + // Find all the angle that forms x-a0-a1 std::vector angle = AtomMidEndAngles(kind, a0, a1); - //Find all the angle that forms a1-a2-x + // Find all the angle that forms a1-a2-x std::vector tempAng = AtomMidEndAngles(kind, a2, a1); - //merge all the angle + // merge all the angle angle.insert(angle.end(), tempAng.begin(), tempAng.end()); - //Check to see if any of these angles are fixed or not. - for(uint i = 0; i < angle.size(); i++) { - if(data.ff.angles->AngleFixed(angle[i].kind)) { + // Check to see if any of these angles are fixed or not. + for (uint i = 0; i < angle.size(); i++) { + if (data.ff.angles->AngleFixed(angle[i].kind)) { fixAngle = true; } } - //Check to see if atoms that are bonded to a1 belongs to same ring or not + // Check to see if atoms that are bonded to a1 belongs to same ring or not bool sameRing = false; - if(isRing[a1]) { - //FInd the atoms that are bonded to a1 + if (isRing[a1]) { + // FInd the atoms that are bonded to a1 std::vector bonds = AtomBonds(kind, a1); - for(uint b = 0; b < bonds.size(); b++) { + for (uint b = 0; b < bonds.size(); b++) { uint partner = bonds[b].a1; - if((partner == a0) || (partner == a2)) { + if ((partner == a0) || (partner == a2)) { continue; } - if(isRing[partner]) { + if (isRing[partner]) { sameRing |= (ringIdx[a1] == ringIdx[partner]); } } } - //If there was no fix angles and atom a1 and any atom bonded to a1 are not + // If there was no fix angles and atom a1 and any atom bonded to a1 are not // in the same ring, we create DCCrankShaftAngle - if(!fixAngle && !sameRing) { + if (!fixAngle && !sameRing) { crankshaft.push_back(new DCCrankShaftAng(&data, kind, a0, a1, a2)); } } - //find the atoms that attached to the edge of the ring + // find the atoms that attached to the edge of the ring for (uint atom = 0; atom < totAtom; ++atom) { - //If this atom is in the ring - if(isRing[atom]) { - //Find all the angle that forms x-atom-x + // If this atom is in the ring + if (isRing[atom]) { + // Find all the angle that forms x-atom-x std::vector angle = AtomMidAngles(kind, atom); - for(uint a = 0; a < angle.size(); a++) { - //find the atomindex in the angle + for (uint a = 0; a < angle.size(); a++) { + // find the atomindex in the angle uint a0 = angle[a].a0; uint a1 = angle[a].a1; uint a2 = angle[a].a2; - //If number of bonds are less than 3, there is no atom attached - if(bondCount[a1] < 3) { + // If number of bonds are less than 3, there is no atom attached + if (bondCount[a1] < 3) { continue; } - //To be on the edge, both a0 and a2 must be in the ring - if(isRing[a0] && isRing[a2]) { + // To be on the edge, both a0 and a2 must be in the ring + if (isRing[a0] && isRing[a2]) { bool fixAngle = false; bool sameRing = false; - //Find the atoms that are bonded to a1 + // Find the atoms that are bonded to a1 std::vector bonds = AtomBonds(kind, a1); - for(uint b = 0; b < bonds.size(); b++) { + for (uint b = 0; b < bonds.size(); b++) { uint partner = bonds[b].a1; - if((partner == a0) || (partner == a2)) { + if ((partner == a0) || (partner == a2)) { continue; } - if(isRing[partner]) { + if (isRing[partner]) { sameRing |= (ringIdx[a1] == ringIdx[partner]); } - //Find all the angle that forms partner-a1-x (x is either a0 or a2) + // Find all the angle that forms partner-a1-x (x is either a0 or a2) std::vector ang = AtomMidEndAngles(kind, a1, partner); - //Check to see if any of these angles are fixed or not. - for(uint i = 0; i < ang.size(); i++) { + // Check to see if any of these angles are fixed or not. + for (uint i = 0; i < ang.size(); i++) { fixAngle |= data.ff.angles->AngleFixed(ang[i].kind); } } - //If there was no fix angles and atom a1 and any atom bonded to a1 are not + // If there was no fix angles and atom a1 and any atom bonded to a1 + // are not // in the same ring, we create DCCrankShaftAngle - if(!fixAngle && !sameRing) { + if (!fixAngle && !sameRing) { crankshaft.push_back(new DCRotateOnAtom(&data, kind, a0, a1, a2)); } - } } } } - hasCrankShaft = (crankshaft.size() != 0); } -void DCCyclic::CrankShaft(TrialMol& oldMol, TrialMol& newMol, uint molIndex) -{ - if(hasCrankShaft) { - //Set tCoords to coordinate of actual molecule, it will be modified +void DCCyclic::CrankShaft(TrialMol &oldMol, TrialMol &newMol, uint molIndex) { + if (hasCrankShaft) { + // Set tCoords to coordinate of actual molecule, it will be modified oldMol.GetCoords().CopyRange(coords, 0, 0, coords.Count()); newMol.SetCoords(coords, 0); - //Pick a random node pair + // Pick a random node pair uint pick = data.prng.randIntExc(crankshaft.size()); - //Call DCCrankShaftAng and rotate a1 node around a0-a2 shaft + // Call DCCrankShaftAng and rotate a1 node around a0-a2 shaft crankshaft[pick]->PrepareNew(newMol, molIndex); crankshaft[pick]->BuildNew(newMol, molIndex); crankshaft[pick]->PrepareOld(oldMol, molIndex); crankshaft[pick]->BuildOld(oldMol, molIndex); } else { - //No crank shaft move means all angles are fixed. - //Instead we perform IntraSwap move + // No crank shaft move means all angles are fixed. + // Instead we perform IntraSwap move Build(oldMol, newMol, molIndex); } } -void DCCyclic::Build(TrialMol& oldMol, TrialMol& newMol, uint molIndex) -{ - //Set bCoords to unwrap coordinate of actual molecule +void DCCyclic::Build(TrialMol &oldMol, TrialMol &newMol, uint molIndex) { + // Set bCoords to unwrap coordinate of actual molecule oldMol.GetCoords().CopyRange(coords, 0, 0, coords.Count()); oldMol.GetAxes().UnwrapPBC(coords, oldMol.GetBox(), oldMol.AtomPosition(0)); oldMol.SetBCoords(coords, 0); newMol.SetBCoords(coords, 0); - //Randomely pick a node to call DCFreeHedron on it + // Randomely pick a node to call DCFreeHedron on it uint current = data.prng.randIntExc(nodes.size()); visited.assign(nodes.size(), false); destVisited.assign(totAtom, false); - //Visiting the node + // Visiting the node visited[current] = true; destVisited[nodes[current].atomIndex] = true; - DCComponent* comp = nodes[current].starting; - //Call DCFreeHedron to build all Atoms connected to the node + DCComponent *comp = nodes[current].starting; + // Call DCFreeHedron to build all Atoms connected to the node comp->PrepareNew(newMol, molIndex); comp->BuildNew(newMol, molIndex); comp->PrepareOld(oldMol, molIndex); comp->BuildOld(oldMol, molIndex); - //Advance along edges, building as we go + // Advance along edges, building as we go BuildEdges(oldMol, newMol, molIndex, current); } -void DCCyclic::BuildEdges(TrialMol& oldMol, TrialMol& newMol, uint molIndex, - const uint cur) -{ +void DCCyclic::BuildEdges(TrialMol &oldMol, TrialMol &newMol, uint molIndex, + const uint cur) { uint current = cur; - //Copy the edges of the node to fringe + // Copy the edges of the node to fringe fringe = nodes[current].edges; - for(uint i = 0; i < fringe.size(); i++) { + for (uint i = 0; i < fringe.size(); i++) { destVisited[fringe[i].atomIndex] = true; } - //Advance along edges, building as we go + // Advance along edges, building as we go while (!fringe.empty()) { uint pick = data.prng.randIntExc(fringe.size()); - DCComponent* comp = fringe[pick].connect; - //Call DCLinkedHedron and build all Atoms connected to selected edge + DCComponent *comp = fringe[pick].connect; + // Call DCLinkedHedron and build all Atoms connected to selected edge comp->PrepareNew(newMol, molIndex); comp->BuildNew(newMol, molIndex); comp->PrepareOld(oldMol, molIndex); comp->BuildOld(oldMol, molIndex); - //travel to new node, remove traversed edge - //Current node is the edge that we picked + // travel to new node, remove traversed edge + // Current node is the edge that we picked current = fringe[pick].destination; - //Remove the edge that we visited + // Remove the edge that we visited fringe[pick] = fringe.back(); fringe.pop_back(); - //Visiting the node + // Visiting the node visited[current] = true; - //add edges to unvisited nodes - for(uint i = 0; i < nodes[current].edges.size(); ++i) { - Edge& e = nodes[current].edges[i]; - if(!visited[e.destination] && !destVisited[e.atomIndex]) { + // add edges to unvisited nodes + for (uint i = 0; i < nodes[current].edges.size(); ++i) { + Edge &e = nodes[current].edges[i]; + if (!visited[e.destination] && !destVisited[e.atomIndex]) { fringe.push_back(e); destVisited[e.atomIndex] = true; } @@ -350,33 +349,32 @@ void DCCyclic::BuildEdges(TrialMol& oldMol, TrialMol& newMol, uint molIndex, } } -void DCCyclic::Regrowth(TrialMol& oldMol, TrialMol& newMol, uint molIndex) -{ - //check if we want to grow all atoms from node's focus or not +void DCCyclic::Regrowth(TrialMol &oldMol, TrialMol &newMol, uint molIndex) { + // check if we want to grow all atoms from node's focus or not bool growAll = data.prng() < 1.0 / nodes.size(); - //Randomely pick a node to keep it fix and not grow it + // Randomely pick a node to keep it fix and not grow it int current = data.prng.randIntExc(nodes.size()); visited.assign(nodes.size(), false); destVisited.assign(totAtom, false); - //Visiting the node + // Visiting the node visited[current] = true; - //Copy the current node's focus coordinate + // Copy the current node's focus coordinate uint seedInx = nodes[current].atomIndex; destVisited[seedInx] = true; - if(isRing[seedInx] && !growAll) { - //if selected node was part of ring and we did not grow all, perform crankshaft - //Avoid the case where we dont have any crankshaft move. Its better to regrowth - //the whole molecule rather than call IntraSwap move - if(hasCrankShaft) { + if (isRing[seedInx] && !growAll) { + // if selected node was part of ring and we did not grow all, perform + // crankshaft Avoid the case where we dont have any crankshaft move. Its + // better to regrowth the whole molecule rather than call IntraSwap move + if (hasCrankShaft) { return CrankShaft(oldMol, newMol, molIndex); } else { growAll = true; } } - //Set bCoords to unwrap coordinate of actual molecule + // Set bCoords to unwrap coordinate of actual molecule oldMol.GetCoords().CopyRange(coords, 0, 0, coords.Count()); oldMol.GetAxes().UnwrapPBC(coords, oldMol.GetBox(), oldMol.AtomPosition(0)); oldMol.SetBCoords(coords, 0); @@ -384,102 +382,102 @@ void DCCyclic::Regrowth(TrialMol& oldMol, TrialMol& newMol, uint molIndex) newMol.AddAtom(seedInx, oldMol.AtomPosition(seedInx)); oldMol.ConfirmOldAtom(seedInx); - if(growAll) { - DCComponent* comp = nodes[current].restarting; - //Call DCFreeHedronSeed to build all Atoms connected to the node's focus + if (growAll) { + DCComponent *comp = nodes[current].restarting; + // Call DCFreeHedronSeed to build all Atoms connected to the node's focus comp->PrepareNew(newMol, molIndex); comp->BuildNew(newMol, molIndex); comp->PrepareOld(oldMol, molIndex); comp->BuildOld(oldMol, molIndex); - //Build all edges + // Build all edges BuildEdges(oldMol, newMol, molIndex, current); } else { - //Copy the all atoms bonded to node's focus - for(uint b = 0; b < nodes[current].partnerIndex.size(); b++) { + // Copy the all atoms bonded to node's focus + for (uint b = 0; b < nodes[current].partnerIndex.size(); b++) { uint partner = nodes[current].partnerIndex[b]; newMol.AddAtom(partner, oldMol.AtomPosition(partner)); oldMol.ConfirmOldAtom(partner); } - //First we pick a edge that will be fix and continue copy the coordinate - //We continue the same until only one edge left from this node - //If current is the terminal node, we dont enter to while loop - //Then continue to build the rest of the molecule from current + // First we pick a edge that will be fix and continue copy the coordinate + // We continue the same until only one edge left from this node + // If current is the terminal node, we dont enter to while loop + // Then continue to build the rest of the molecule from current - //Copy the edges of the node to currFringe + // Copy the edges of the node to currFringe currFringe = nodes[current].edges; while (currFringe.size() > 1) { - //randomely pick one one of the edges connected to fixNode + // randomely pick one one of the edges connected to fixNode uint pickFixEdg = data.prng.randIntExc(currFringe.size()); - //Travel to picked edges and make it as new fixNode + // Travel to picked edges and make it as new fixNode uint fixNode = currFringe[pickFixEdg].destination; visited[fixNode] = true; destVisited[nodes[fixNode].atomIndex] = true; - //Copy the all atoms bonded to fixNode's focus - for(uint b = 0; b < nodes[fixNode].partnerIndex.size(); b++) { + // Copy the all atoms bonded to fixNode's focus + for (uint b = 0; b < nodes[fixNode].partnerIndex.size(); b++) { uint partner = nodes[fixNode].partnerIndex[b]; newMol.AddAtom(partner, oldMol.AtomPosition(partner)); oldMol.ConfirmOldAtom(partner); } - //Copy the edges of the new node to fringe + // Copy the edges of the new node to fringe fringe = nodes[fixNode].edges; - //remove the edge that we travelled from - for( uint f = 0; f < fringe.size(); f++) { - if(fringe[f].destination == current) + // remove the edge that we travelled from + for (uint f = 0; f < fringe.size(); f++) { + if (fringe[f].destination == current) fringe.erase(fringe.begin() + f); } - for(uint i = 0; i < fringe.size(); i++) { + for (uint i = 0; i < fringe.size(); i++) { destVisited[fringe[i].atomIndex] = true; } - //Continue along picked edges and copy the coordinates - while(!fringe.empty()) { + // Continue along picked edges and copy the coordinates + while (!fringe.empty()) { fixNode = fringe[0].destination; - //Copy the all atoms bonded to fixNode's focus - for(uint b = 0; b < nodes[fixNode].partnerIndex.size(); b++) { + // Copy the all atoms bonded to fixNode's focus + for (uint b = 0; b < nodes[fixNode].partnerIndex.size(); b++) { uint partner = nodes[fixNode].partnerIndex[b]; newMol.AddAtom(partner, oldMol.AtomPosition(partner)); oldMol.ConfirmOldAtom(partner); } - //Travel to new fixNode, remove traverled edge + // Travel to new fixNode, remove traverled edge fringe[0] = fringe.back(); fringe.pop_back(); visited[fixNode] = true; - //Add edges to unvisited nodes - for(uint i = 0; i < nodes[fixNode].edges.size(); ++i) { - Edge& e = nodes[fixNode].edges[i]; - if(!visited[e.destination] && !destVisited[e.atomIndex]) { + // Add edges to unvisited nodes + for (uint i = 0; i < nodes[fixNode].edges.size(); ++i) { + Edge &e = nodes[fixNode].edges[i]; + if (!visited[e.destination] && !destVisited[e.atomIndex]) { fringe.push_back(e); destVisited[e.atomIndex] = true; } } } - //Remove the fixed edge from currFring + // Remove the fixed edge from currFring currFringe.erase(currFringe.begin() + pickFixEdg); } - for(uint i = 0; i < currFringe.size(); i++) { + for (uint i = 0; i < currFringe.size(); i++) { destVisited[currFringe[i].atomIndex] = true; } - //Now Start building the rest of the molecule from current - //Start with only one left edge - //Advance along edges, building as we go - while(!currFringe.empty()) { - //Randomely pick one of the edges connected to node + // Now Start building the rest of the molecule from current + // Start with only one left edge + // Advance along edges, building as we go + while (!currFringe.empty()) { + // Randomely pick one of the edges connected to node uint pick = data.prng.randIntExc(currFringe.size()); - DCComponent* comp = currFringe[pick].connect; - //Call DCLinkedCycle and build all Atoms connected to selected edge + DCComponent *comp = currFringe[pick].connect; + // Call DCLinkedCycle and build all Atoms connected to selected edge comp->PrepareNew(newMol, molIndex); comp->BuildNew(newMol, molIndex); comp->PrepareOld(oldMol, molIndex); comp->BuildOld(oldMol, molIndex); current = currFringe[pick].destination; - //Remove the edge that we visited + // Remove the edge that we visited currFringe[pick] = currFringe.back(); currFringe.pop_back(); visited[current] = true; - for(uint i = 0; i < nodes[current].edges.size(); ++i) { - Edge& e = nodes[current].edges[i]; - if(!visited[e.destination] && !destVisited[e.atomIndex]) { + for (uint i = 0; i < nodes[current].edges.size(); ++i) { + Edge &e = nodes[current].edges[i]; + if (!visited[e.destination] && !destVisited[e.atomIndex]) { currFringe.push_back(e); destVisited[e.atomIndex] = true; } @@ -488,64 +486,61 @@ void DCCyclic::Regrowth(TrialMol& oldMol, TrialMol& newMol, uint molIndex) } } -void DCCyclic::BuildIDNew(TrialMol& newMol, uint molIndex) -{ +void DCCyclic::BuildIDNew(TrialMol &newMol, uint molIndex) { idExchange->PrepareNew(newMol, molIndex); idExchange->BuildNew(newMol, molIndex); } -void DCCyclic::BuildIDOld(TrialMol& oldMol, uint molIndex) -{ +void DCCyclic::BuildIDOld(TrialMol &oldMol, uint molIndex) { idExchange->PrepareOld(oldMol, molIndex); idExchange->BuildOld(oldMol, molIndex); } -void DCCyclic::BuildOld(TrialMol& oldMol, uint molIndex) -{ - //Set bCoords to unwrap coordinate of actual molecule +void DCCyclic::BuildOld(TrialMol &oldMol, uint molIndex) { + // Set bCoords to unwrap coordinate of actual molecule oldMol.GetCoords().CopyRange(coords, 0, 0, coords.Count()); - //No need to unwrap since the copied coordinates are unwraped + // No need to unwrap since the copied coordinates are unwraped oldMol.SetBCoords(coords, 0); - //Randomely pick a node to call DCFreeHedron on it + // Randomely pick a node to call DCFreeHedron on it uint current = data.prng.randIntExc(nodes.size()); visited.assign(nodes.size(), false); destVisited.assign(totAtom, false); - //Visiting the node + // Visiting the node visited[current] = true; destVisited[nodes[current].atomIndex] = true; - DCComponent* comp = nodes[current].starting; - //Call DCFreeHedron to build all Atoms connected to the node + DCComponent *comp = nodes[current].starting; + // Call DCFreeHedron to build all Atoms connected to the node comp->PrepareOld(oldMol, molIndex); comp->BuildOld(oldMol, molIndex); - //Advance along edges, building as we go - //Copy the edges of the node to fringe + // Advance along edges, building as we go + // Copy the edges of the node to fringe fringe = nodes[current].edges; - for(uint i = 0; i < fringe.size(); i++) { + for (uint i = 0; i < fringe.size(); i++) { destVisited[fringe[i].atomIndex] = true; } - //Advance along edges, building as we go - while(!fringe.empty()) { - //Randomely pick one of the edges connected to node + // Advance along edges, building as we go + while (!fringe.empty()) { + // Randomely pick one of the edges connected to node uint pick = data.prng.randIntExc(fringe.size()); - DCComponent* comp = fringe[pick].connect; - //Call DCLinkedHedron and build all Atoms connected to selected edge + DCComponent *comp = fringe[pick].connect; + // Call DCLinkedHedron and build all Atoms connected to selected edge comp->PrepareOld(oldMol, molIndex); comp->BuildOld(oldMol, molIndex); - //Travel to new node, remove traversed edge - //Current node is the edge that we picked + // Travel to new node, remove traversed edge + // Current node is the edge that we picked current = fringe[pick].destination; - //Remove the edge that we visited + // Remove the edge that we visited fringe[pick] = fringe.back(); fringe.pop_back(); - //Visiting the node + // Visiting the node visited[current] = true; - //Add edges to unvisited nodes - for(uint i = 0; i < nodes[current].edges.size(); ++i) { - Edge& e = nodes[current].edges[i]; - if(!visited[e.destination] && !destVisited[e.atomIndex]) { + // Add edges to unvisited nodes + for (uint i = 0; i < nodes[current].edges.size(); ++i) { + Edge &e = nodes[current].edges[i]; + if (!visited[e.destination] && !destVisited[e.atomIndex]) { fringe.push_back(e); destVisited[e.atomIndex] = true; } @@ -553,52 +548,51 @@ void DCCyclic::BuildOld(TrialMol& oldMol, uint molIndex) } } -void DCCyclic::BuildNew(TrialMol& newMol, uint molIndex) -{ - //Set bCoords to unwrap coordinate of actual molecule +void DCCyclic::BuildNew(TrialMol &newMol, uint molIndex) { + // Set bCoords to unwrap coordinate of actual molecule newMol.GetCoords().CopyRange(coords, 0, 0, coords.Count()); - //No need to unwrap since copied coordinates are unwraped + // No need to unwrap since copied coordinates are unwraped newMol.SetBCoords(coords, 0); - //Randomely pick a node to call DCFreeHedron on it + // Randomely pick a node to call DCFreeHedron on it uint current = data.prng.randIntExc(nodes.size()); visited.assign(nodes.size(), false); destVisited.assign(totAtom, false); - //Visiting the node + // Visiting the node visited[current] = true; destVisited[nodes[current].atomIndex] = true; - DCComponent* comp = nodes[current].starting; - //Call DCFreeHedron to build all Atoms connected to the node + DCComponent *comp = nodes[current].starting; + // Call DCFreeHedron to build all Atoms connected to the node comp->PrepareNew(newMol, molIndex); comp->BuildNew(newMol, molIndex); - //Advance along edges, building as we go - //Copy the edges of the node to fringe + // Advance along edges, building as we go + // Copy the edges of the node to fringe fringe = nodes[current].edges; - for(uint i = 0; i < fringe.size(); i++) { + for (uint i = 0; i < fringe.size(); i++) { destVisited[fringe[i].atomIndex] = true; } - //Advance along edges, building as we go - while(!fringe.empty()) { - //Randomely pick one of the edges connected to node + // Advance along edges, building as we go + while (!fringe.empty()) { + // Randomely pick one of the edges connected to node uint pick = data.prng.randIntExc(fringe.size()); - DCComponent* comp = fringe[pick].connect; - //Call DCLinkedHedron and build all Atoms connected to selected edge + DCComponent *comp = fringe[pick].connect; + // Call DCLinkedHedron and build all Atoms connected to selected edge comp->PrepareNew(newMol, molIndex); comp->BuildNew(newMol, molIndex); - //Travel to new node, remove traversed edge - //Current node is the edge that we picked + // Travel to new node, remove traversed edge + // Current node is the edge that we picked current = fringe[pick].destination; - //Remove the edge that we visited + // Remove the edge that we visited fringe[pick] = fringe.back(); fringe.pop_back(); - //Visiting the node + // Visiting the node visited[current] = true; - //Add edges to unvisited nodes - for(uint i = 0; i < nodes[current].edges.size(); ++i) { - Edge& e = nodes[current].edges[i]; - if(!visited[e.destination] && !destVisited[e.atomIndex]) { + // Add edges to unvisited nodes + for (uint i = 0; i < nodes[current].edges.size(); ++i) { + Edge &e = nodes[current].edges[i]; + if (!visited[e.destination] && !destVisited[e.atomIndex]) { fringe.push_back(e); destVisited[e.atomIndex] = true; } @@ -606,66 +600,66 @@ void DCCyclic::BuildNew(TrialMol& newMol, uint molIndex) } } -void DCCyclic::BuildGrowOld(TrialMol& oldMol, uint molIndex) -{ - //Set bCoords to unwrap coordinate of actual molecule +void DCCyclic::BuildGrowOld(TrialMol &oldMol, uint molIndex) { + // Set bCoords to unwrap coordinate of actual molecule oldMol.GetCoords().CopyRange(coords, 0, 0, coords.Count()); - //No need to unwrap since copied coordinate is unwraped + // No need to unwrap since copied coordinate is unwraped oldMol.SetBCoords(coords, 0); visited.assign(nodes.size(), false); destVisited.assign(totAtom, false); - //Use backbone atom to start the node + // Use backbone atom to start the node int current = -1; - for(int i = 0; i < (int) nodes.size(); i++) { - if(nodes[i].atomIndex == oldMol.GetAtomBB(0)) { + for (int i = 0; i < (int)nodes.size(); i++) { + if (nodes[i].atomIndex == oldMol.GetAtomBB(0)) { current = i; break; } } - if(current == -1) { - std::cout << "Error: In MEMC-3 move, atom " << oldMol.GetKind().atomNames[oldMol.GetAtomBB(0)] << - " in " << oldMol.GetKind().name << " must be a node.\n"; + if (current == -1) { + std::cout << "Error: In MEMC-3 move, atom " + << oldMol.GetKind().atomNames[oldMol.GetAtomBB(0)] << " in " + << oldMol.GetKind().name << " must be a node.\n"; std::cout << " This atom must be bounded to two or more atoms! \n"; exit(1); } - //Visiting the node + // Visiting the node visited[current] = true; destVisited[nodes[current].atomIndex] = true; - DCComponent* comp = nodes[current].starting; - //Call DCFreeHedron to build all Atoms connected to the node + DCComponent *comp = nodes[current].starting; + // Call DCFreeHedron to build all Atoms connected to the node comp->PrepareOld(oldMol, molIndex); comp->BuildOld(oldMol, molIndex); - //Advance along edges, building as we go - //Copy the edges of the node to fringe + // Advance along edges, building as we go + // Copy the edges of the node to fringe fringe = nodes[current].edges; - for(uint i = 0; i < fringe.size(); i++) { + for (uint i = 0; i < fringe.size(); i++) { destVisited[fringe[i].atomIndex] = true; } - //Advance along edges, building as we go - while(!fringe.empty()) { - //Randomely pick one of the edges connected to node + // Advance along edges, building as we go + while (!fringe.empty()) { + // Randomely pick one of the edges connected to node uint pick = data.prng.randIntExc(fringe.size()); - DCComponent* comp = fringe[pick].connect; - //Call DCLinkedHedron and build all Atoms connected to selected edge + DCComponent *comp = fringe[pick].connect; + // Call DCLinkedHedron and build all Atoms connected to selected edge comp->PrepareOld(oldMol, molIndex); comp->BuildOld(oldMol, molIndex); - //Travel to new node, remove traversed edge - //Current node is the edge that we picked + // Travel to new node, remove traversed edge + // Current node is the edge that we picked current = fringe[pick].destination; - //Remove the edge that we visited + // Remove the edge that we visited fringe[pick] = fringe.back(); fringe.pop_back(); - //Visiting the node + // Visiting the node visited[current] = true; - //Add edges to unvisited nodes - for(uint i = 0; i < nodes[current].edges.size(); ++i) { - Edge& e = nodes[current].edges[i]; - if(!visited[e.destination] && !destVisited[e.atomIndex]) { + // Add edges to unvisited nodes + for (uint i = 0; i < nodes[current].edges.size(); ++i) { + Edge &e = nodes[current].edges[i]; + if (!visited[e.destination] && !destVisited[e.atomIndex]) { fringe.push_back(e); destVisited[e.atomIndex] = true; } @@ -673,67 +667,66 @@ void DCCyclic::BuildGrowOld(TrialMol& oldMol, uint molIndex) } } - -void DCCyclic::BuildGrowNew(TrialMol& newMol, uint molIndex) -{ - //Set bCoords to unwrap coordinate of actual molecule +void DCCyclic::BuildGrowNew(TrialMol &newMol, uint molIndex) { + // Set bCoords to unwrap coordinate of actual molecule newMol.GetCoords().CopyRange(coords, 0, 0, coords.Count()); - //No need to unwrap since copied coordinate is unwraped + // No need to unwrap since copied coordinate is unwraped newMol.SetBCoords(coords, 0); visited.assign(nodes.size(), false); destVisited.assign(totAtom, false); - //Use backbone atom to start the node + // Use backbone atom to start the node int current = -1; - for(int i = 0; i < (int) nodes.size(); i++) { - if(nodes[i].atomIndex == newMol.GetAtomBB(0)) { + for (int i = 0; i < (int)nodes.size(); i++) { + if (nodes[i].atomIndex == newMol.GetAtomBB(0)) { current = i; break; } } - if(current == -1) { - std::cout << "Error: In MEMC-3 move, atom " << newMol.GetKind().atomNames[newMol.GetAtomBB(0)] << - " in " << newMol.GetKind().name << " must be a node.\n"; + if (current == -1) { + std::cout << "Error: In MEMC-3 move, atom " + << newMol.GetKind().atomNames[newMol.GetAtomBB(0)] << " in " + << newMol.GetKind().name << " must be a node.\n"; std::cout << " This atom must be bounded to two or more atoms! \n"; exit(1); } - //Visiting the node + // Visiting the node visited[current] = true; destVisited[nodes[current].atomIndex] = true; - DCComponent* comp = nodes[current].starting; - //Call DCFreeHedron to build all Atoms connected to the node + DCComponent *comp = nodes[current].starting; + // Call DCFreeHedron to build all Atoms connected to the node comp->PrepareNew(newMol, molIndex); comp->BuildNew(newMol, molIndex); - //Advance along edges, building as we go - //Copy the edges of the node to fringe + // Advance along edges, building as we go + // Copy the edges of the node to fringe fringe = nodes[current].edges; - for(uint i = 0; i < fringe.size(); i++) { + for (uint i = 0; i < fringe.size(); i++) { destVisited[fringe[i].atomIndex] = true; } - //Advance along edges, building as we go - while(!fringe.empty()) { - //Randomely pick one of the edges connected to node + // Advance along edges, building as we go + while (!fringe.empty()) { + // Randomely pick one of the edges connected to node uint pick = data.prng.randIntExc(fringe.size()); - DCComponent* comp = fringe[pick].connect; - //Call DCLinkedHedron and build all Atoms connected to selected edge + DCComponent *comp = fringe[pick].connect; + // Call DCLinkedHedron and build all Atoms connected to selected edge comp->PrepareNew(newMol, molIndex); comp->BuildNew(newMol, molIndex); - //Travel to new node, remove traversed edge - //Current node is the edge that we picked + // Travel to new node, remove traversed edge + // Current node is the edge that we picked current = fringe[pick].destination; - //Remove the edge that we visited + // Remove the edge that we visited fringe[pick] = fringe.back(); fringe.pop_back(); - //Visiting the node + // Visiting the node visited[current] = true; - //Add edges to unvisited nodes - for(uint i = 0; i < nodes[current].edges.size(); ++i) { - Edge& e = nodes[current].edges[i]; - if(!visited[e.destination] && !destVisited[e.atomIndex]) { + // Add edges to unvisited nodes + for (uint i = 0; i < nodes[current].edges.size(); ++i) { + Edge &e = nodes[current].edges[i]; + if (!visited[e.destination] && !destVisited[e.atomIndex]) { fringe.push_back(e); destVisited[e.atomIndex] = true; } @@ -741,73 +734,71 @@ void DCCyclic::BuildGrowNew(TrialMol& newMol, uint molIndex) } } -void DCCyclic::BuildGrowInCav(TrialMol& oldMol, TrialMol& newMol, uint molIndex) -{ - //Set bCoords to unwrap coordinate of actual molecule +void DCCyclic::BuildGrowInCav(TrialMol &oldMol, TrialMol &newMol, + uint molIndex) { + // Set bCoords to unwrap coordinate of actual molecule newMol.GetCoords().CopyRange(coords, 0, 0, coords.Count()); - //No need to unwrap since copied coordinate is unwraped and wrapped properly + // No need to unwrap since copied coordinate is unwraped and wrapped properly newMol.SetBCoords(coords, 0); visited.assign(nodes.size(), false); destVisited.assign(totAtom, false); - //Get the seedIndex + // Get the seedIndex int sIndex; if (newMol.HasCav()) { sIndex = newMol.GetGrowingAtomIndex(); } else if (oldMol.HasCav()) { sIndex = oldMol.GetGrowingAtomIndex(); } else { - std::cout << "Error: Calling BuildGrowInCav, but there is no cavity" << - " defined for newMol and oldMol.\n"; + std::cout << "Error: Calling BuildGrowInCav, but there is no cavity" + << " defined for newMol and oldMol.\n"; exit(EXIT_FAILURE); } - - //Use seedIndex atom to start the node + + // Use seedIndex atom to start the node int current = -1; - for(int i = 0; i < (int) nodes.size(); i++) { - if((int) nodes[i].atomIndex == sIndex) { + for (int i = 0; i < (int)nodes.size(); i++) { + if ((int)nodes[i].atomIndex == sIndex) { current = i; break; } } - if(current == -1) { - std::cout << "Error: In TargetedSwap or IntraTargetedSwap move, atom " - << newMol.GetKind().atomNames[sIndex] << - " in " << newMol.GetKind().name << " must be a node.\n"; + if (current == -1) { + std::cout << "Error: In TargetedSwap or IntraTargetedSwap move, atom " + << newMol.GetKind().atomNames[sIndex] << " in " + << newMol.GetKind().name << " must be a node.\n"; std::cout << " This atom must be bounded to two or more atoms! \n"; exit(1); } - //Visiting the node + // Visiting the node visited[current] = true; destVisited[nodes[current].atomIndex] = true; - DCComponent* comp = nodes[current].starting; - //Call DCFreeHedron to build all Atoms connected to the node + DCComponent *comp = nodes[current].starting; + // Call DCFreeHedron to build all Atoms connected to the node comp->PrepareNew(newMol, molIndex); comp->BuildNew(newMol, molIndex); comp->PrepareOld(oldMol, molIndex); comp->BuildOld(oldMol, molIndex); - //Advance along edges, building as we go + // Advance along edges, building as we go BuildEdges(oldMol, newMol, molIndex, current); } -DCCyclic::~DCCyclic() -{ +DCCyclic::~DCCyclic() { delete idExchange; - for(uint v = 0; v < nodes.size(); ++v) { - Node& node = nodes[v]; + for (uint v = 0; v < nodes.size(); ++v) { + Node &node = nodes[v]; delete node.starting; delete node.restarting; - for(uint e = 0; e < node.edges.size(); ++ e) { + for (uint e = 0; e < node.edges.size(); ++e) { delete node.edges[e].connect; } } - for(uint i = 0; i < crankshaft.size(); i++) { + for (uint i = 0; i < crankshaft.size(); i++) { delete crankshaft[i]; } } - -} \ No newline at end of file +} // namespace cbmc \ No newline at end of file diff --git a/src/cbmc/DCCyclic.h b/src/cbmc/DCCyclic.h index 7e9186df8..298226c28 100644 --- a/src/cbmc/DCCyclic.h +++ b/src/cbmc/DCCyclic.h @@ -1,77 +1,77 @@ -/******************************************************************************* -GPU OPTIMIZED MONTE CARLO (GOMC) 2.70 -Copyright (C) 2018 GOMC Group -A copy of the GNU General Public License can be found in the COPYRIGHT.txt -along with this program, also can be found at . -********************************************************************************/ +/****************************************************************************** +GPU OPTIMIZED MONTE CARLO (GOMC) Copyright (C) GOMC Group +A copy of the MIT License can be found in License.txt with this program or at +. +******************************************************************************/ #ifndef DCCYCLIC_H #define DCCYCLIC_H +#include +#include + #include "CBMC.h" +#include "CircuitFinder.h" #include "DCComponent.h" #include "DCData.h" +#include "FloydWarshallCycle.h" #include "MolSetup.h" -#include "Setup.h" #include "MoleculeKind.h" -#include -#include -#include "FloydWarshallCycle.h" -#include "CircuitFinder.h" +#include "Setup.h" /*CBMC forcyclic molecule -* The Decoupled/Coupled CBMC algorithm is represented by -* traversing a spanning tree of the graph. -* body of the ring is keep rigid during the move. -*/ + * The Decoupled/Coupled CBMC algorithm is represented by + * traversing a spanning tree of the graph. + * body of the ring is keep rigid during the move. + */ -namespace cbmc -{ +namespace cbmc { class DCComponent; -class DCCyclic : public CBMC -{ +class DCCyclic : public CBMC { public: - DCCyclic(System& sys, const Forcefield& ff, - const MoleculeKind& kind, const Setup& set); + DCCyclic(System &sys, const Forcefield &ff, const MoleculeKind &kind, + const Setup &set); - void Build(TrialMol& oldMol, TrialMol& newMol, uint molIndex); - void Regrowth(TrialMol& oldMol, TrialMol& newMol, uint molIndex); - void CrankShaft(TrialMol& oldMol, TrialMol& newMol, uint molIndex); - void BuildEdges(TrialMol& oldMol, TrialMol& newMol, uint molIndex, + void Build(TrialMol &oldMol, TrialMol &newMol, uint molIndex); + void Regrowth(TrialMol &oldMol, TrialMol &newMol, uint molIndex); + void CrankShaft(TrialMol &oldMol, TrialMol &newMol, uint molIndex); + void BuildEdges(TrialMol &oldMol, TrialMol &newMol, uint molIndex, const uint current); - //Used in MEMC moves - void BuildIDNew(TrialMol& newMol, uint molIndex); - void BuildIDOld(TrialMol& oldMol, uint molIndex); - void BuildNew(TrialMol& newMol, uint molIndex); - void BuildOld(TrialMol& oldMol, uint molIndex); - void BuildGrowNew(TrialMol& newMol, uint molIndex); - void BuildGrowOld(TrialMol& oldMol, uint molIndex); + // Used in MEMC moves + void BuildIDNew(TrialMol &newMol, uint molIndex); + void BuildIDOld(TrialMol &oldMol, uint molIndex); + void BuildNew(TrialMol &newMol, uint molIndex); + void BuildOld(TrialMol &oldMol, uint molIndex); + void BuildGrowNew(TrialMol &newMol, uint molIndex); + void BuildGrowOld(TrialMol &oldMol, uint molIndex); // used in TargetedSwap - void BuildGrowInCav(TrialMol& oldMol, TrialMol& newMol, uint molIndex); + void BuildGrowInCav(TrialMol &oldMol, TrialMol &newMol, uint molIndex); ~DCCyclic(); private: - //Find the two nodes that are forming dihedral or angle and initialize it. - void InitCrankShaft(const mol_setup::MolKind& kind); - //Store edge's atom that are connected to node and has more than 1 bond - //Each edge is a node as well + // Find the two nodes that are forming dihedral or angle and initialize it. + void InitCrankShaft(const mol_setup::MolKind &kind); + // Store edge's atom that are connected to node and has more than 1 bond + // Each edge is a node as well struct Edge { - int destination; //destination is partner node index. - uint atomIndex; //atom index of the edge - //To build the next segment from prev-focus - DCComponent* connect; - Edge(uint d, DCComponent* c) : destination(d), atomIndex(d), connect(c) {} + int destination; // destination is partner node index. + uint atomIndex; // atom index of the edge + // To build the next segment from prev-focus + DCComponent *connect; + Edge(uint d, DCComponent *c) : destination(d), atomIndex(d), connect(c) {} }; - //Store the branching atom and all Atoms that are connected to this - //branching atom + // Store the branching atom and all Atoms that are connected to this + // branching atom struct Node { uint atomIndex; - //starting will be initialized with DCFreeCycle or DCFreeHedron using random loc + // starting will be initialized with DCFreeCycle or DCFreeHedron using + // random loc DCComponent *starting; - //starting will be initialized with DCFreeCycleSeed or DCFreeHedronSeed, using specify seed + // starting will be initialized with DCFreeCycleSeed or DCFreeHedronSeed, + // using specify seed DCComponent *restarting; - //all the atom that are connected to this node and has more than 1 bond - //will be in edges and initialized with DCLinkedCycle or DCLinkedHedron + // all the atom that are connected to this node and has more than 1 bond + // will be in edges and initialized with DCLinkedCycle or DCLinkedHedron std::vector edges; std::vector partnerIndex; }; @@ -79,16 +79,16 @@ class DCCyclic : public CBMC DCComponent *idExchange; DCData data; bool hasCrankShaft; - std::vector isRing; //To check if atom is belong to a ring - std::vector ringIdx; //index to the row of cyclicAtoms + std::vector isRing; // To check if atom is belong to a ring + std::vector ringIdx; // index to the row of cyclicAtoms std::vector nodes; std::vector fringe, currFringe; std::vector visited, destVisited; - std::vector crankshaft; - std::vector< std::vector > cyclicAtoms; + std::vector crankshaft; + std::vector> cyclicAtoms; XYZArray coords; uint totAtom; }; -} +} // namespace cbmc -#endif \ No newline at end of file +#endif /*DCCYCLIC_H*/ \ No newline at end of file diff --git a/src/cbmc/DCData.h b/src/cbmc/DCData.h index 218e6a10d..b680308d1 100644 --- a/src/cbmc/DCData.h +++ b/src/cbmc/DCData.h @@ -1,40 +1,37 @@ -/******************************************************************************* -GPU OPTIMIZED MONTE CARLO (GOMC) 2.70 -Copyright (C) 2018 GOMC Group -A copy of the GNU General Public License can be found in the COPYRIGHT.txt -along with this program, also can be found at . -********************************************************************************/ +/****************************************************************************** +GPU OPTIMIZED MONTE CARLO (GOMC) Copyright (C) GOMC Group +A copy of the MIT License can be found in License.txt with this program or at +. +******************************************************************************/ #ifndef DCDATA_H #define DCDATA_H +#include +#include + #include "BasicTypes.h" -#include "XYZArray.h" +#include "CBMC.h" #include "Setup.h" #include "System.h" -#include "CBMC.h" -#include -#include +#include "XYZArray.h" class Forcefield; - -namespace cbmc -{ -//Class to avoid reallocating arrays for CBMC -//Could be refactored into an object pool. This would be easier if I had bothered to write accessors -class DCData -{ +namespace cbmc { +// Class to avoid reallocating arrays for CBMC +// Could be refactored into an object pool. This would be easier if I had +// bothered to write accessors +class DCData { public: - explicit DCData(System& sys, const Forcefield& forcefield, - const Setup& set); + explicit DCData(System &sys, const Forcefield &forcefield, const Setup &set); ~DCData(); - const CalculateEnergy& calc; + const CalculateEnergy &calc; - const Ewald *calcEwald; + const Ewald *calcEwald; - const Forcefield& ff; - const BoxDimensions& axes; - PRNG& prng; + const Forcefield &ff; + const BoxDimensions &axes; + PRNG &prng; const uint nAngleTrials; const uint nDihTrials; @@ -42,50 +39,52 @@ class DCData const uint nLJTrialsNth; uint totalTrials; - //used for both angles and dihedrals - double* angles; - double* angleWeights; - double* angleEnergy; - - XYZArray& positions; //candidate positions for inclusion (alias for multiPositions[0]) - double* inter; //intermolecule energies, reused for new and old - double* real; //short range coulomb interaction - double* ljWeights; - double* bonded; - double* oneFour; - double* nonbonded; //calculated nonbonded 1_N LJ and coulomb energies - double* nonbonded_1_4; //calculated nonbonded 1_4 LJ and coulomb energies - double* nonbonded_1_3; //calculated nonbonded 1_3 LJ and coulomb energies - - double* interT; //For DCRotateCOM, we have combined first and Nth trial - double* realT; //For DCRotateCOM, we have combined first and Nth trial - double* ljWeightsT; //For DCRotateCOM, we have combined first and Nth trial - bool* overlap; //For detecting overlap for each LJ trial - bool* overlapT; //For detecting overlap for each LJ trial. Used in DCRotateCOM + // used for both angles and dihedrals + double *angles; + double *angleWeights; + double *angleEnergy; + + XYZArray &positions; // candidate positions for inclusion (alias for + // multiPositions[0]) + double *inter; // intermolecule energies, reused for new and old + double *real; // short range coulomb interaction + double *ljWeights; + double *bonded; + double *oneFour; + double *nonbonded; // calculated nonbonded 1_N LJ and coulomb energies + double *nonbonded_1_4; // calculated nonbonded 1_4 LJ and coulomb energies + double *nonbonded_1_3; // calculated nonbonded 1_3 LJ and coulomb energies + + double *interT; // For DCRotateCOM, we have combined first and Nth trial + double *realT; // For DCRotateCOM, we have combined first and Nth trial + double *ljWeightsT; // For DCRotateCOM, we have combined first and Nth trial + bool *overlap; // For detecting overlap for each LJ trial + bool *overlapT; // For detecting overlap for each LJ trial. Used in + // DCRotateCOM XYZArray multiPositions[MAX_BONDS]; }; -inline DCData::DCData(System& sys, const Forcefield& forcefield, const Setup& set): +inline DCData::DCData(System &sys, const Forcefield &forcefield, + const Setup &set) + : - calc(sys.calcEnergy), ff(forcefield), - axes(sys.boxDimRef), prng(sys.prng), - nAngleTrials(set.config.sys.cbmcTrials.bonded.ang), - nDihTrials(set.config.sys.cbmcTrials.bonded.dih), - nLJTrialsFirst(set.config.sys.cbmcTrials.nonbonded.first), - nLJTrialsNth(set.config.sys.cbmcTrials.nonbonded.nth), - positions(*multiPositions) -{ + calc(sys.calcEnergy), ff(forcefield), axes(sys.boxDimRef), prng(sys.prng), + nAngleTrials(set.config.sys.cbmcTrials.bonded.ang), + nDihTrials(set.config.sys.cbmcTrials.bonded.dih), + nLJTrialsFirst(set.config.sys.cbmcTrials.nonbonded.first), + nLJTrialsNth(set.config.sys.cbmcTrials.nonbonded.nth), + positions(*multiPositions) { calcEwald = sys.GetEwald(); uint maxLJTrials = nLJTrialsFirst; - if ( nLJTrialsNth > nLJTrialsFirst ) + if (nLJTrialsNth > nLJTrialsFirst) maxLJTrials = nLJTrialsNth; totalTrials = nLJTrialsFirst * nLJTrialsNth; - if(totalTrials == 0) + if (totalTrials == 0) totalTrials = maxLJTrials; - for(uint i = 0; i < MAX_BONDS; ++i) { + for (uint i = 0; i < MAX_BONDS; ++i) { multiPositions[i] = XYZArray(maxLJTrials); } inter = new double[maxLJTrials]; @@ -109,8 +108,7 @@ inline DCData::DCData(System& sys, const Forcefield& forcefield, const Setup& se nonbonded_1_4 = new double[trialMax]; } -inline DCData::~DCData() -{ +inline DCData::~DCData() { delete[] inter; delete[] real; delete[] bonded; @@ -129,6 +127,6 @@ inline DCData::~DCData() delete[] overlapT; } -} +} // namespace cbmc -#endif +#endif /*DCDATA_H*/ diff --git a/src/cbmc/DCFactory.h b/src/cbmc/DCFactory.h index 87666923a..3d340df39 100644 --- a/src/cbmc/DCFactory.h +++ b/src/cbmc/DCFactory.h @@ -1,24 +1,21 @@ -/******************************************************************************* -GPU OPTIMIZED MONTE CARLO (GOMC) 2.70 -Copyright (C) 2018 GOMC Group -A copy of the GNU General Public License can be found in the COPYRIGHT.txt -along with this program, also can be found at . -********************************************************************************/ +/****************************************************************************** +GPU OPTIMIZED MONTE CARLO (GOMC) Copyright (C) GOMC Group +A copy of the MIT License can be found in License.txt with this program or at +. +******************************************************************************/ #ifndef DCFACTORY_H #define DCFACTORY_H #include "BasicTypes.h" -namespace cbmc -{ +namespace cbmc { class DCComponent; -class DCFactory -{ +class DCFactory { public: - virtual DCComponent* MakeComponent(uint previous) = 0; - virtual ~DCFactory() {}; + virtual DCComponent *MakeComponent(uint previous) = 0; + virtual ~DCFactory(){}; }; -} +} // namespace cbmc -#endif +#endif /*DCFACTORY_H*/ diff --git a/src/cbmc/DCFreeCycle.cpp b/src/cbmc/DCFreeCycle.cpp index c7b585706..cd3ad700b 100644 --- a/src/cbmc/DCFreeCycle.cpp +++ b/src/cbmc/DCFreeCycle.cpp @@ -1,42 +1,36 @@ -/******************************************************************************* -GPU OPTIMIZED MONTE CARLO (GOMC) 2.70 -Copyright (C) 2018 GOMC Group -A copy of the GNU General Public License can be found in the COPYRIGHT.txt -along with this program, also can be found at . -********************************************************************************/ -#define _USE_MATH_DEFINES -#include +/****************************************************************************** +GPU OPTIMIZED MONTE CARLO (GOMC) Copyright (C) GOMC Group +A copy of the MIT License can be found in License.txt with this program or at +. +******************************************************************************/ #include "DCFreeCycle.h" #include "DCData.h" -#include "TrialMol.h" -#include "MolSetup.h" #include "Forcefield.h" -#include "PRNG.h" +#include "MolSetup.h" #include "NumLib.h" +#include "PRNG.h" +#include "TrialMol.h" -namespace cbmc -{ +namespace cbmc { struct FindA1 { - FindA1(uint x) : x(x) {}; - bool operator()(const mol_setup::Bond& b) - { - return (b.a1 == x); - } + FindA1(uint x) : x(x){}; + bool operator()(const mol_setup::Bond &b) { return (b.a1 == x); } uint x; }; -DCFreeCycle::DCFreeCycle(DCData* data, const mol_setup::MolKind& kind, - const std::vector &cycAtoms, uint focus, uint prev) - : data(data), seed(data, focus), hed(data, kind, cycAtoms, focus, prev) -{ +DCFreeCycle::DCFreeCycle(DCData *data, const mol_setup::MolKind &kind, + const std::vector &cycAtoms, uint focus, + uint prev) + : data(data), seed(data, focus), hed(data, kind, cycAtoms, focus, prev) { using namespace mol_setup; std::fill_n(bondedInRing, MAX_BONDS, false); std::vector onFocus = AtomBonds(kind, hed.Focus()); - for(uint i = 0; i < onFocus.size(); ++i) { - if(onFocus[i].a1 == prev) { + for (uint i = 0; i < onFocus.size(); ++i) { + if (onFocus[i].a1 == prev) { anchorKind = onFocus[i].kind; - if(std::find(cycAtoms.begin(), cycAtoms.end(), onFocus[i].a1) != cycAtoms.end()) { + if (std::find(cycAtoms.begin(), cycAtoms.end(), onFocus[i].a1) != + cycAtoms.end()) { bondedInRing[hed.NumBond()] = true; } break; @@ -45,109 +39,109 @@ DCFreeCycle::DCFreeCycle(DCData* data, const mol_setup::MolKind& kind, onFocus.erase(remove_if(onFocus.begin(), onFocus.end(), FindA1(prev)), onFocus.end()); - //Find the atoms bonded to focus, except prev + // Find the atoms bonded to focus, except prev for (uint i = 0; i < onFocus.size(); ++i) { bondKinds[i] = onFocus[i].kind; - if(std::find(cycAtoms.begin(), cycAtoms.end(), onFocus[i].a1) != cycAtoms.end()) { + if (std::find(cycAtoms.begin(), cycAtoms.end(), onFocus[i].a1) != + cycAtoms.end()) { bondedInRing[i] = true; } } - if(data->nLJTrialsNth < 1) { + if (data->nLJTrialsNth < 1) { std::cout << "Error: CBMC secondary atom trials must be greater than 0.\n"; exit(EXIT_FAILURE); } } - -void DCFreeCycle::PrepareNew(TrialMol& newMol, uint molIndex) -{ - //Get new bond information +void DCFreeCycle::PrepareNew(TrialMol &newMol, uint molIndex) { + // Get new bond information SetBondLengthNew(newMol); hed.SetBondNew(bondLength, anchorBond); hed.PrepareNew(newMol, molIndex); bondEnergy = 0.0; - for(uint i = 0; i < hed.NumBond(); ++i) { + for (uint i = 0; i < hed.NumBond(); ++i) { bondEnergy += data->ff.bonds.Calc(bondKinds[i], bondLength[i]); } - bondEnergy += data->ff.bonds.Calc(anchorKind, anchorBond); + bondEnergy += data->ff.bonds.Calc(anchorKind, anchorBond); } -void DCFreeCycle::PrepareOld(TrialMol& oldMol, uint molIndex) -{ - //Get old bond information +void DCFreeCycle::PrepareOld(TrialMol &oldMol, uint molIndex) { + // Get old bond information SetBondLengthOld(oldMol); hed.SetBondOld(bondLengthOld, anchorBondOld); hed.PrepareOld(oldMol, molIndex); bondEnergy = 0.0; - for(uint i = 0; i < hed.NumBond(); ++i) { + for (uint i = 0; i < hed.NumBond(); ++i) { bondEnergy += data->ff.bonds.Calc(bondKinds[i], bondLengthOld[i]); } - bondEnergy += data->ff.bonds.Calc(anchorKind, anchorBondOld); + bondEnergy += data->ff.bonds.Calc(anchorKind, anchorBondOld); } -void DCFreeCycle::SetBondLengthNew(TrialMol& newMol) -{ - for(uint i = 0; i < hed.NumBond(); ++i) { - //use bondLength from bCoords if it is in the ring body - if(bondedInRing[i]) { - bondLength[i] = newMol.GetBCoords().Difference(hed.Bonded(i), hed.Focus()).Length(); +void DCFreeCycle::SetBondLengthNew(TrialMol &newMol) { + for (uint i = 0; i < hed.NumBond(); ++i) { + // use bondLength from bCoords if it is in the ring body + if (bondedInRing[i]) { + bondLength[i] = + newMol.GetBCoords().Difference(hed.Bonded(i), hed.Focus()).Length(); } else { bondLength[i] = data->ff.bonds.Length(bondKinds[i]); } } - if(bondedInRing[hed.NumBond()]) { - anchorBond = newMol.GetBCoords().Difference(hed.Focus(), hed.Prev()).Length(); + if (bondedInRing[hed.NumBond()]) { + anchorBond = + newMol.GetBCoords().Difference(hed.Focus(), hed.Prev()).Length(); } else { anchorBond = data->ff.bonds.Length(anchorKind); } } -void DCFreeCycle::SetBondLengthOld(TrialMol& oldMol) -{ - for(uint i = 0; i < hed.NumBond(); ++i) { +void DCFreeCycle::SetBondLengthOld(TrialMol &oldMol) { + for (uint i = 0; i < hed.NumBond(); ++i) { bondLengthOld[i] = sqrt(oldMol.OldDistSq(hed.Focus(), hed.Bonded(i))); } anchorBondOld = sqrt(oldMol.OldDistSq(hed.Focus(), hed.Prev())); } -void DCFreeCycle::BuildNew(TrialMol& newMol, uint molIndex) -{ +void DCFreeCycle::BuildNew(TrialMol &newMol, uint molIndex) { seed.BuildNew(newMol, molIndex); - PRNG& prng = data->prng; - const CalculateEnergy& calc = data->calc; + PRNG &prng = data->prng; + const CalculateEnergy &calc = data->calc; // const Ewald *calcEwald = data->calcEwald; - const Forcefield& ff = data->ff; + const Forcefield &ff = data->ff; uint nLJTrials = data->nLJTrialsNth; - double* ljWeights = data->ljWeights; - double* inter = data->inter; - double* real = data->real; - bool* overlap = data->overlap; + double *ljWeights = data->ljWeights; + double *inter = data->inter; + double *real = data->real; + bool *overlap = data->overlap; std::fill_n(inter, nLJTrials, 0.0); std::fill_n(real, nLJTrials, 0.0); std::fill_n(ljWeights, nLJTrials, 0.0); std::fill_n(overlap, nLJTrials, false); - //get info about existing geometry + // get info about existing geometry newMol.ShiftBasis(hed.Focus()); const XYZ center = newMol.AtomPosition(hed.Focus()); - XYZArray* positions = data->multiPositions; + XYZArray *positions = data->multiPositions; for (uint i = 0; i < hed.NumBond(); ++i) { - positions[i].Set(0, newMol.RawRectCoords(bondLength[i], hed.Theta(i), - hed.Phi(i))); + positions[i].Set( + 0, newMol.RawRectCoords(bondLength[i], hed.Theta(i), hed.Phi(i))); } - //add anchor atom + // add anchor atom positions[hed.NumBond()].Set(0, newMol.RawRectCoords(anchorBond, 0, 0)); - //counting backward to preserve prototype + // counting backward to preserve prototype + double u1, u2, u3; for (uint lj = nLJTrials; lj-- > 0;) { - //convert chosen torsion to 3D positions - RotationMatrix spin = - RotationMatrix::UniformRandom(prng(), prng(), prng()); + // convert chosen torsion to 3D positions + u1 = prng(); + u2 = prng(); + u3 = prng(); + RotationMatrix spin = RotationMatrix::UniformRandom(u1, u2, u3); for (uint b = 0; b < hed.NumBond() + 1; ++b) { - //find positions + // find positions positions[b].Set(lj, spin.Apply(positions[b][0])); positions[b].Add(lj, center); } @@ -171,7 +165,7 @@ void DCFreeCycle::BuildNew(TrialMol& newMol, uint molIndex) } uint winner = prng.PickWeighted(ljWeights, nLJTrials, stepWeight); - for(uint b = 0; b < hed.NumBond(); ++b) { + for (uint b = 0; b < hed.NumBond(); ++b) { newMol.AddAtom(hed.Bonded(b), positions[b][winner]); newMol.AddBonds(hed.Bonded(b), hed.Focus()); } @@ -180,56 +174,56 @@ void DCFreeCycle::BuildNew(TrialMol& newMol, uint molIndex) newMol.AddBonds(hed.Prev(), hed.Focus()); newMol.UpdateOverlap(overlap[winner]); newMol.AddEnergy(Energy(hed.GetEnergy() + bondEnergy, hed.GetNonBondedEn(), - inter[winner], real[winner], - 0.0, 0.0, 0.0)); + inter[winner], real[winner], 0.0, 0.0, 0.0)); newMol.MultWeight(hed.GetWeight()); newMol.MultWeight(stepWeight / nLJTrials); } -void DCFreeCycle::BuildOld(TrialMol& oldMol, uint molIndex) -{ +void DCFreeCycle::BuildOld(TrialMol &oldMol, uint molIndex) { seed.BuildOld(oldMol, molIndex); - PRNG& prng = data->prng; - const CalculateEnergy& calc = data->calc; + PRNG &prng = data->prng; + const CalculateEnergy &calc = data->calc; // const Ewald * calcEwald = data->calcEwald; - const Forcefield& ff = data->ff; + const Forcefield &ff = data->ff; uint nLJTrials = data->nLJTrialsNth; - double* ljWeights = data->ljWeights; - double* inter = data->inter; - double* real = data->real; - bool* overlap = data->overlap; + double *ljWeights = data->ljWeights; + double *inter = data->inter; + double *real = data->real; + bool *overlap = data->overlap; std::fill_n(inter, nLJTrials, 0.0); std::fill_n(real, nLJTrials, 0.0); std::fill_n(ljWeights, nLJTrials, 0.0); std::fill_n(overlap, nLJTrials, false); - //get info about existing geometry + // get info about existing geometry oldMol.SetBasis(hed.Focus(), hed.Prev()); - //Calculate OldMol Bond Energy & - //Calculate phi weight for nTrials using actual theta of OldMol + // Calculate OldMol Bond Energy & + // Calculate phi weight for nTrials using actual theta of OldMol hed.ConstrainedAnglesOld(data->nAngleTrials - 1, oldMol, molIndex); const XYZ center = oldMol.AtomPosition(hed.Focus()); - XYZArray* positions = data->multiPositions; + XYZArray *positions = data->multiPositions; for (uint i = 0; i < hed.NumBond(); ++i) { - //get position and shift to origin + // get position and shift to origin positions[i].Set(0, oldMol.AtomPosition(hed.Bonded(i))); data->axes.UnwrapPBC(positions[i], 0, 1, oldMol.GetBox(), center); positions[i].Add(0, -center); } - //add anchor atom + // add anchor atom positions[hed.NumBond()].Set(0, oldMol.AtomPosition(hed.Prev())); - data->axes.UnwrapPBC(positions[hed.NumBond()], 0, 1, - oldMol.GetBox(), center); + data->axes.UnwrapPBC(positions[hed.NumBond()], 0, 1, oldMol.GetBox(), center); positions[hed.NumBond()].Add(0, -center); - //counting backward to preserve prototype + // counting backward to preserve prototype + double u1, u2, u3; for (uint lj = nLJTrials; lj-- > 1;) { - //convert chosen torsion to 3D positions - RotationMatrix spin = - RotationMatrix::UniformRandom(prng(), prng(), prng()); + // convert chosen torsion to 3D positions + u1 = prng(); + u2 = prng(); + u3 = prng(); + RotationMatrix spin = RotationMatrix::UniformRandom(u1, u2, u3); for (uint b = 0; b < hed.NumBond() + 1; ++b) { - //find positions + // find positions positions[b].Set(lj, spin.Apply(positions[b][0])); positions[b].Add(lj, center); } @@ -252,7 +246,7 @@ void DCFreeCycle::BuildOld(TrialMol& oldMol, uint molIndex) stepWeight += exp(-ff.beta * (inter[lj] + real[lj])); } - for(uint b = 0; b < hed.NumBond(); ++b) { + for (uint b = 0; b < hed.NumBond(); ++b) { oldMol.ConfirmOldAtom(hed.Bonded(b)); oldMol.AddBonds(hed.Bonded(b), hed.Focus()); } @@ -266,4 +260,4 @@ void DCFreeCycle::BuildOld(TrialMol& oldMol, uint molIndex) oldMol.MultWeight(stepWeight / nLJTrials); } -} +} // namespace cbmc diff --git a/src/cbmc/DCFreeCycle.h b/src/cbmc/DCFreeCycle.h index b1cb10b58..56c849543 100644 --- a/src/cbmc/DCFreeCycle.h +++ b/src/cbmc/DCFreeCycle.h @@ -1,59 +1,52 @@ -/******************************************************************************* -GPU OPTIMIZED MONTE CARLO (GOMC) 2.70 -Copyright (C) 2018 GOMC Group -A copy of the GNU General Public License can be found in the COPYRIGHT.txt -along with this program, also can be found at . -********************************************************************************/ +/****************************************************************************** +GPU OPTIMIZED MONTE CARLO (GOMC) Copyright (C) GOMC Group +A copy of the MIT License can be found in License.txt with this program or at +. +******************************************************************************/ #ifndef DCFREECYCLE_H #define DCFREECYCLE_H +#include "CBMC.h" #include "DCComponent.h" -#include "DCSingle.h" #include "DCHedronCycle.h" -#include "CBMC.h" +#include "DCSingle.h" -namespace mol_setup -{ +namespace mol_setup { class MolKind; } -namespace cbmc -{ +namespace cbmc { class DCData; -class DCFreeCycle : public DCComponent -{ +class DCFreeCycle : public DCComponent { public: - DCFreeCycle(DCData* data, const mol_setup::MolKind& kind, + DCFreeCycle(DCData *data, const mol_setup::MolKind &kind, const std::vector &cycAtoms, uint focus, uint prev); - void PrepareNew(TrialMol& newMol, uint molIndex); - void PrepareOld(TrialMol& oldMol, uint molIndex); - void BuildOld(TrialMol& oldMol, uint molIndex); - void BuildNew(TrialMol& newMol, uint molIndex); - void SetBondLengthNew(TrialMol& newMol); - void SetBondLengthOld(TrialMol& oldMol); + void PrepareNew(TrialMol &newMol, uint molIndex); + void PrepareOld(TrialMol &oldMol, uint molIndex); + void BuildOld(TrialMol &oldMol, uint molIndex); + void BuildNew(TrialMol &newMol, uint molIndex); + void SetBondLengthNew(TrialMol &newMol); + void SetBondLengthOld(TrialMol &oldMol); - DCComponent* Clone() - { - return new DCFreeCycle(*this); - }; + DCComponent *Clone() { return new DCFreeCycle(*this); }; private: - DCData* data; + DCData *data; DCSingle seed; DCHedronCycle hed; - //bond length of prev bonded to focus + // bond length of prev bonded to focus double anchorBond, anchorBondOld; - //bond energy of built branch + // bond energy of built branch double bondEnergy; uint anchorKind; - //bond length of atom bonded to focus + // bond length of atom bonded to focus double bondLength[MAX_BONDS]; double bondLengthOld[MAX_BONDS]; - //bondKind between bonded[i] and focus + // bondKind between bonded[i] and focus uint bondKinds[MAX_BONDS]; bool bondedInRing[MAX_BONDS]; }; -} +} // namespace cbmc -#endif +#endif /*DCFREECYCLE_H*/ diff --git a/src/cbmc/DCFreeCycleSeed.cpp b/src/cbmc/DCFreeCycleSeed.cpp index 9ec5dacea..8f4234aab 100644 --- a/src/cbmc/DCFreeCycleSeed.cpp +++ b/src/cbmc/DCFreeCycleSeed.cpp @@ -1,42 +1,36 @@ -/******************************************************************************* -GPU OPTIMIZED MONTE CARLO (GOMC) 2.70 -Copyright (C) 2018 GOMC Group -A copy of the GNU General Public License can be found in the COPYRIGHT.txt -along with this program, also can be found at . -********************************************************************************/ -#define _USE_MATH_DEFINES -#include +/****************************************************************************** +GPU OPTIMIZED MONTE CARLO (GOMC) Copyright (C) GOMC Group +A copy of the MIT License can be found in License.txt with this program or at +. +******************************************************************************/ #include "DCFreeCycleSeed.h" #include "DCData.h" -#include "TrialMol.h" -#include "MolSetup.h" #include "Forcefield.h" -#include "PRNG.h" +#include "MolSetup.h" #include "NumLib.h" +#include "PRNG.h" +#include "TrialMol.h" -namespace cbmc -{ +namespace cbmc { struct FindA1 { - FindA1(uint x) : x(x) {}; - bool operator()(const mol_setup::Bond& b) - { - return (b.a1 == x); - } + FindA1(uint x) : x(x){}; + bool operator()(const mol_setup::Bond &b) { return (b.a1 == x); } uint x; }; -DCFreeCycleSeed::DCFreeCycleSeed(DCData* data, const mol_setup::MolKind& kind, - const std::vector &cycAtoms, uint focus, uint prev) - : data(data), hed(data, kind, cycAtoms, focus, prev) -{ +DCFreeCycleSeed::DCFreeCycleSeed(DCData *data, const mol_setup::MolKind &kind, + const std::vector &cycAtoms, uint focus, + uint prev) + : data(data), hed(data, kind, cycAtoms, focus, prev) { using namespace mol_setup; std::fill_n(bondedInRing, MAX_BONDS, false); std::vector onFocus = AtomBonds(kind, hed.Focus()); - for(uint i = 0; i < onFocus.size(); ++i) { + for (uint i = 0; i < onFocus.size(); ++i) { if (onFocus[i].a1 == prev) { anchorKind = onFocus[i].kind; - if(std::find(cycAtoms.begin(), cycAtoms.end(), onFocus[i].a1) != cycAtoms.end()) { + if (std::find(cycAtoms.begin(), cycAtoms.end(), onFocus[i].a1) != + cycAtoms.end()) { bondedInRing[hed.NumBond()] = true; } break; @@ -45,108 +39,108 @@ DCFreeCycleSeed::DCFreeCycleSeed(DCData* data, const mol_setup::MolKind& kind, onFocus.erase(remove_if(onFocus.begin(), onFocus.end(), FindA1(prev)), onFocus.end()); - //Find the atoms bonded to focus, except prev + // Find the atoms bonded to focus, except prev for (uint i = 0; i < onFocus.size(); ++i) { bondKinds[i] = onFocus[i].kind; - if(std::find(cycAtoms.begin(), cycAtoms.end(), onFocus[i].a1) != cycAtoms.end()) { + if (std::find(cycAtoms.begin(), cycAtoms.end(), onFocus[i].a1) != + cycAtoms.end()) { bondedInRing[i] = true; } } - if(data->nLJTrialsNth < 1) { + if (data->nLJTrialsNth < 1) { std::cout << "Error: CBMC secondary atom trials must be greater than 0.\n"; exit(EXIT_FAILURE); } } - -void DCFreeCycleSeed::PrepareNew(TrialMol& newMol, uint molIndex) -{ - //Get new bond information +void DCFreeCycleSeed::PrepareNew(TrialMol &newMol, uint molIndex) { + // Get new bond information SetBondLengthNew(newMol); hed.SetBondNew(bondLength, anchorBond); hed.PrepareNew(newMol, molIndex); bondEnergy = 0.0; - for(uint i = 0; i < hed.NumBond(); ++i) { + for (uint i = 0; i < hed.NumBond(); ++i) { bondEnergy += data->ff.bonds.Calc(bondKinds[i], bondLength[i]); } - bondEnergy += data->ff.bonds.Calc(anchorKind, anchorBond); + bondEnergy += data->ff.bonds.Calc(anchorKind, anchorBond); } -void DCFreeCycleSeed::PrepareOld(TrialMol& oldMol, uint molIndex) -{ - //Get old bond information +void DCFreeCycleSeed::PrepareOld(TrialMol &oldMol, uint molIndex) { + // Get old bond information SetBondLengthOld(oldMol); hed.SetBondOld(bondLengthOld, anchorBondOld); hed.PrepareOld(oldMol, molIndex); bondEnergy = 0.0; - for(uint i = 0; i < hed.NumBond(); ++i) { + for (uint i = 0; i < hed.NumBond(); ++i) { bondEnergy += data->ff.bonds.Calc(bondKinds[i], bondLengthOld[i]); } - bondEnergy += data->ff.bonds.Calc(anchorKind, anchorBondOld); + bondEnergy += data->ff.bonds.Calc(anchorKind, anchorBondOld); } -void DCFreeCycleSeed::SetBondLengthNew(TrialMol& newMol) -{ - for(uint i = 0; i < hed.NumBond(); ++i) { - //use bondLength from bCoords if it is in the ring body - if(bondedInRing[i]) { - bondLength[i] = newMol.GetBCoords().Difference(hed.Bonded(i), hed.Focus()).Length(); +void DCFreeCycleSeed::SetBondLengthNew(TrialMol &newMol) { + for (uint i = 0; i < hed.NumBond(); ++i) { + // use bondLength from bCoords if it is in the ring body + if (bondedInRing[i]) { + bondLength[i] = + newMol.GetBCoords().Difference(hed.Bonded(i), hed.Focus()).Length(); } else { bondLength[i] = data->ff.bonds.Length(bondKinds[i]); } } - if(bondedInRing[hed.NumBond()]) { - anchorBond = newMol.GetBCoords().Difference(hed.Focus(), hed.Prev()).Length(); + if (bondedInRing[hed.NumBond()]) { + anchorBond = + newMol.GetBCoords().Difference(hed.Focus(), hed.Prev()).Length(); } else { anchorBond = data->ff.bonds.Length(anchorKind); } } -void DCFreeCycleSeed::SetBondLengthOld(TrialMol& oldMol) -{ - for(uint i = 0; i < hed.NumBond(); ++i) { +void DCFreeCycleSeed::SetBondLengthOld(TrialMol &oldMol) { + for (uint i = 0; i < hed.NumBond(); ++i) { bondLengthOld[i] = sqrt(oldMol.OldDistSq(hed.Focus(), hed.Bonded(i))); } anchorBondOld = sqrt(oldMol.OldDistSq(hed.Focus(), hed.Prev())); } -void DCFreeCycleSeed::BuildNew(TrialMol& newMol, uint molIndex) -{ - PRNG& prng = data->prng; - const CalculateEnergy& calc = data->calc; +void DCFreeCycleSeed::BuildNew(TrialMol &newMol, uint molIndex) { + PRNG &prng = data->prng; + const CalculateEnergy &calc = data->calc; // const Ewald *calcEwald = data->calcEwald; - const Forcefield& ff = data->ff; + const Forcefield &ff = data->ff; uint nLJTrials = data->nLJTrialsNth; - double* ljWeights = data->ljWeights; - double* inter = data->inter; - double* real = data->real; - bool* overlap = data->overlap; + double *ljWeights = data->ljWeights; + double *inter = data->inter; + double *real = data->real; + bool *overlap = data->overlap; std::fill_n(inter, nLJTrials, 0.0); std::fill_n(real, nLJTrials, 0.0); std::fill_n(ljWeights, nLJTrials, 0.0); std::fill_n(overlap, nLJTrials, false); - //get info about existing geometry + // get info about existing geometry newMol.ShiftBasis(hed.Focus()); const XYZ center = newMol.AtomPosition(hed.Focus()); - XYZArray* positions = data->multiPositions; + XYZArray *positions = data->multiPositions; for (uint i = 0; i < hed.NumBond(); ++i) { - positions[i].Set(0, newMol.RawRectCoords(bondLength[i], hed.Theta(i), - hed.Phi(i))); + positions[i].Set( + 0, newMol.RawRectCoords(bondLength[i], hed.Theta(i), hed.Phi(i))); } - //add anchor atom + // add anchor atom positions[hed.NumBond()].Set(0, newMol.RawRectCoords(anchorBond, 0, 0)); - //counting backward to preserve prototype + // counting backward to preserve prototype + double u1, u2, u3; for (uint lj = nLJTrials; lj-- > 0;) { - //convert chosen torsion to 3D positions - RotationMatrix spin = - RotationMatrix::UniformRandom(prng(), prng(), prng()); + // convert chosen torsion to 3D positions + u1 = prng(); + u2 = prng(); + u3 = prng(); + RotationMatrix spin = RotationMatrix::UniformRandom(u1, u2, u3); for (uint b = 0; b < hed.NumBond() + 1; ++b) { - //find positions + // find positions positions[b].Set(lj, spin.Apply(positions[b][0])); positions[b].Add(lj, center); } @@ -170,7 +164,7 @@ void DCFreeCycleSeed::BuildNew(TrialMol& newMol, uint molIndex) } uint winner = prng.PickWeighted(ljWeights, nLJTrials, stepWeight); - for(uint b = 0; b < hed.NumBond(); ++b) { + for (uint b = 0; b < hed.NumBond(); ++b) { newMol.AddAtom(hed.Bonded(b), positions[b][winner]); newMol.AddBonds(hed.Bonded(b), hed.Focus()); } @@ -179,56 +173,56 @@ void DCFreeCycleSeed::BuildNew(TrialMol& newMol, uint molIndex) newMol.AddBonds(hed.Prev(), hed.Focus()); newMol.UpdateOverlap(overlap[winner]); newMol.AddEnergy(Energy(hed.GetEnergy() + bondEnergy, hed.GetNonBondedEn(), - inter[winner], real[winner], - 0.0, 0.0, 0.0)); + inter[winner], real[winner], 0.0, 0.0, 0.0)); newMol.MultWeight(hed.GetWeight()); newMol.MultWeight(stepWeight / nLJTrials); } -void DCFreeCycleSeed::BuildOld(TrialMol& oldMol, uint molIndex) -{ - PRNG& prng = data->prng; - const CalculateEnergy& calc = data->calc; +void DCFreeCycleSeed::BuildOld(TrialMol &oldMol, uint molIndex) { + PRNG &prng = data->prng; + const CalculateEnergy &calc = data->calc; // const Ewald * calcEwald = data->calcEwald; - const Forcefield& ff = data->ff; + const Forcefield &ff = data->ff; uint nLJTrials = data->nLJTrialsNth; - double* ljWeights = data->ljWeights; - double* inter = data->inter; - double* real = data->real; - bool* overlap = data->overlap; + double *ljWeights = data->ljWeights; + double *inter = data->inter; + double *real = data->real; + bool *overlap = data->overlap; std::fill_n(inter, nLJTrials, 0.0); std::fill_n(real, nLJTrials, 0.0); std::fill_n(ljWeights, nLJTrials, 0.0); std::fill_n(overlap, nLJTrials, false); - //get info about existing geometry + // get info about existing geometry oldMol.SetBasis(hed.Focus(), hed.Prev()); - //Calculate OldMol Bond Energy & - //Calculate phi weight for nTrials using actual theta of OldMol + // Calculate OldMol Bond Energy & + // Calculate phi weight for nTrials using actual theta of OldMol hed.ConstrainedAnglesOld(data->nAngleTrials - 1, oldMol, molIndex); const XYZ center = oldMol.AtomPosition(hed.Focus()); - XYZArray* positions = data->multiPositions; + XYZArray *positions = data->multiPositions; for (uint i = 0; i < hed.NumBond(); ++i) { - //get position and shift to origin + // get position and shift to origin positions[i].Set(0, oldMol.AtomPosition(hed.Bonded(i))); data->axes.UnwrapPBC(positions[i], 0, 1, oldMol.GetBox(), center); positions[i].Add(0, -center); } - //add anchor atom + // add anchor atom positions[hed.NumBond()].Set(0, oldMol.AtomPosition(hed.Prev())); - data->axes.UnwrapPBC(positions[hed.NumBond()], 0, 1, - oldMol.GetBox(), center); + data->axes.UnwrapPBC(positions[hed.NumBond()], 0, 1, oldMol.GetBox(), center); positions[hed.NumBond()].Add(0, -center); - //counting backward to preserve prototype + // counting backward to preserve prototype + double u1, u2, u3; for (uint lj = nLJTrials; lj-- > 1;) { - //convert chosen torsion to 3D positions - RotationMatrix spin = - RotationMatrix::UniformRandom(prng(), prng(), prng()); + // convert chosen torsion to 3D positions + u1 = prng(); + u2 = prng(); + u3 = prng(); + RotationMatrix spin = RotationMatrix::UniformRandom(u1, u2, u3); for (uint b = 0; b < hed.NumBond() + 1; ++b) { - //find positions + // find positions positions[b].Set(lj, spin.Apply(positions[b][0])); positions[b].Add(lj, center); } @@ -251,7 +245,7 @@ void DCFreeCycleSeed::BuildOld(TrialMol& oldMol, uint molIndex) stepWeight += exp(-ff.beta * (inter[lj] + real[lj])); } - for(uint b = 0; b < hed.NumBond(); ++b) { + for (uint b = 0; b < hed.NumBond(); ++b) { oldMol.ConfirmOldAtom(hed.Bonded(b)); oldMol.AddBonds(hed.Bonded(b), hed.Focus()); } @@ -265,4 +259,4 @@ void DCFreeCycleSeed::BuildOld(TrialMol& oldMol, uint molIndex) oldMol.MultWeight(stepWeight / nLJTrials); } -} +} // namespace cbmc diff --git a/src/cbmc/DCFreeCycleSeed.h b/src/cbmc/DCFreeCycleSeed.h index 8d9128449..59bff4ec6 100644 --- a/src/cbmc/DCFreeCycleSeed.h +++ b/src/cbmc/DCFreeCycleSeed.h @@ -1,57 +1,50 @@ -/******************************************************************************* -GPU OPTIMIZED MONTE CARLO (GOMC) 2.70 -Copyright (C) 2018 GOMC Group -A copy of the GNU General Public License can be found in the COPYRIGHT.txt -along with this program, also can be found at . -********************************************************************************/ +/****************************************************************************** +GPU OPTIMIZED MONTE CARLO (GOMC) Copyright (C) GOMC Group +A copy of the MIT License can be found in License.txt with this program or at +. +******************************************************************************/ #ifndef DCFREECYCLESEED_H #define DCFREECYCLESEED_H +#include "CBMC.h" #include "DCComponent.h" #include "DCHedronCycle.h" -#include "CBMC.h" -namespace mol_setup -{ +namespace mol_setup { class MolKind; } -namespace cbmc -{ +namespace cbmc { class DCData; -class DCFreeCycleSeed : public DCComponent -{ +class DCFreeCycleSeed : public DCComponent { public: - DCFreeCycleSeed(DCData* data, const mol_setup::MolKind& kind, + DCFreeCycleSeed(DCData *data, const mol_setup::MolKind &kind, const std::vector &cycAtoms, uint focus, uint prev); - void PrepareNew(TrialMol& newMol, uint molIndex); - void PrepareOld(TrialMol& oldMol, uint molIndex); - void BuildOld(TrialMol& oldMol, uint molIndex); - void BuildNew(TrialMol& newMol, uint molIndex); - void SetBondLengthNew(TrialMol& newMol); - void SetBondLengthOld(TrialMol& oldMol); + void PrepareNew(TrialMol &newMol, uint molIndex); + void PrepareOld(TrialMol &oldMol, uint molIndex); + void BuildOld(TrialMol &oldMol, uint molIndex); + void BuildNew(TrialMol &newMol, uint molIndex); + void SetBondLengthNew(TrialMol &newMol); + void SetBondLengthOld(TrialMol &oldMol); - DCComponent* Clone() - { - return new DCFreeCycleSeed(*this); - }; + DCComponent *Clone() { return new DCFreeCycleSeed(*this); }; private: - DCData* data; + DCData *data; DCHedronCycle hed; - //bond length of prev bonded to focus + // bond length of prev bonded to focus double anchorBond, anchorBondOld; - //bond energy of built branch + // bond energy of built branch double bondEnergy; uint anchorKind; - //bond length of atom bonded to focus + // bond length of atom bonded to focus double bondLength[MAX_BONDS]; double bondLengthOld[MAX_BONDS]; - //bondKind between bonded[i] and focus + // bondKind between bonded[i] and focus uint bondKinds[MAX_BONDS]; bool bondedInRing[MAX_BONDS]; }; -} +} // namespace cbmc -#endif +#endif /*DCFREECYCLESEED_H*/ diff --git a/src/cbmc/DCFreeHedron.cpp b/src/cbmc/DCFreeHedron.cpp index 0f7c6a74d..6331d093e 100644 --- a/src/cbmc/DCFreeHedron.cpp +++ b/src/cbmc/DCFreeHedron.cpp @@ -1,38 +1,30 @@ -/******************************************************************************* -GPU OPTIMIZED MONTE CARLO (GOMC) 2.70 -Copyright (C) 2018 GOMC Group -A copy of the GNU General Public License can be found in the COPYRIGHT.txt -along with this program, also can be found at . -********************************************************************************/ -#define _USE_MATH_DEFINES -#include +/****************************************************************************** +GPU OPTIMIZED MONTE CARLO (GOMC) Copyright (C) GOMC Group +A copy of the MIT License can be found in License.txt with this program or at +. +******************************************************************************/ #include "DCFreeHedron.h" #include "DCData.h" -#include "TrialMol.h" -#include "MolSetup.h" #include "Forcefield.h" -#include "PRNG.h" +#include "MolSetup.h" #include "NumLib.h" +#include "PRNG.h" +#include "TrialMol.h" -namespace cbmc -{ +namespace cbmc { struct FindA1 { - FindA1(uint x) : x(x) {}; - bool operator()(const mol_setup::Bond& b) - { - return (b.a1 == x); - } + FindA1(uint x) : x(x){}; + bool operator()(const mol_setup::Bond &b) { return (b.a1 == x); } uint x; }; -DCFreeHedron::DCFreeHedron(DCData* data, const mol_setup::MolKind& kind, +DCFreeHedron::DCFreeHedron(DCData *data, const mol_setup::MolKind &kind, uint focus, uint prev) - : data(data), seed(data, focus), hed(data, kind, focus, prev) -{ + : data(data), seed(data, focus), hed(data, kind, focus, prev) { using namespace mol_setup; std::vector onFocus = AtomBonds(kind, hed.Focus()); - for(uint i = 0; i < onFocus.size(); ++i) { + for (uint i = 0; i < onFocus.size(); ++i) { if (onFocus[i].a1 == prev) { anchorKind = onFocus[i].kind; break; @@ -41,97 +33,94 @@ DCFreeHedron::DCFreeHedron(DCData* data, const mol_setup::MolKind& kind, onFocus.erase(remove_if(onFocus.begin(), onFocus.end(), FindA1(prev)), onFocus.end()); - //Find the atoms bonded to focus, except prev + // Find the atoms bonded to focus, except prev for (uint i = 0; i < hed.NumBond(); ++i) { bondKinds[i] = onFocus[i].kind; } - if(data->nLJTrialsNth < 1) { + if (data->nLJTrialsNth < 1) { std::cout << "Error: CBMC secondary atom trials must be greater than 0.\n"; exit(EXIT_FAILURE); } } - -void DCFreeHedron::PrepareNew(TrialMol& newMol, uint molIndex) -{ - //Get new bond information +void DCFreeHedron::PrepareNew(TrialMol &newMol, uint molIndex) { + // Get new bond information SetBondLengthNew(newMol); hed.SetBondNew(bondLength, anchorBond); hed.PrepareNew(newMol, molIndex); bondEnergy = 0.0; - for(uint i = 0; i < hed.NumBond(); ++i) { + for (uint i = 0; i < hed.NumBond(); ++i) { bondEnergy += data->ff.bonds.Calc(bondKinds[i], bondLength[i]); } - bondEnergy += data->ff.bonds.Calc(anchorKind, anchorBond); + bondEnergy += data->ff.bonds.Calc(anchorKind, anchorBond); } -void DCFreeHedron::PrepareOld(TrialMol& oldMol, uint molIndex) -{ - //Get old bond information +void DCFreeHedron::PrepareOld(TrialMol &oldMol, uint molIndex) { + // Get old bond information SetBondLengthOld(oldMol); hed.SetBondOld(bondLengthOld, anchorBondOld); hed.PrepareOld(oldMol, molIndex); bondEnergy = 0.0; - for(uint i = 0; i < hed.NumBond(); ++i) { + for (uint i = 0; i < hed.NumBond(); ++i) { bondEnergy += data->ff.bonds.Calc(bondKinds[i], bondLengthOld[i]); } - bondEnergy += data->ff.bonds.Calc(anchorKind, anchorBondOld); + bondEnergy += data->ff.bonds.Calc(anchorKind, anchorBondOld); } -void DCFreeHedron::SetBondLengthNew(TrialMol& newMol) -{ - for(uint i = 0; i < hed.NumBond(); ++i) { +void DCFreeHedron::SetBondLengthNew(TrialMol &newMol) { + for (uint i = 0; i < hed.NumBond(); ++i) { bondLength[i] = data->ff.bonds.Length(bondKinds[i]); } anchorBond = data->ff.bonds.Length(anchorKind); } -void DCFreeHedron::SetBondLengthOld(TrialMol& oldMol) -{ - for(uint i = 0; i < hed.NumBond(); ++i) { +void DCFreeHedron::SetBondLengthOld(TrialMol &oldMol) { + for (uint i = 0; i < hed.NumBond(); ++i) { bondLengthOld[i] = sqrt(oldMol.OldDistSq(hed.Focus(), hed.Bonded(i))); } anchorBondOld = sqrt(oldMol.OldDistSq(hed.Focus(), hed.Prev())); } -void DCFreeHedron::BuildNew(TrialMol& newMol, uint molIndex) -{ +void DCFreeHedron::BuildNew(TrialMol &newMol, uint molIndex) { seed.BuildNew(newMol, molIndex); - PRNG& prng = data->prng; - const CalculateEnergy& calc = data->calc; + PRNG &prng = data->prng; + const CalculateEnergy &calc = data->calc; // const Ewald *calcEwald = data->calcEwald; - const Forcefield& ff = data->ff; + const Forcefield &ff = data->ff; uint nLJTrials = data->nLJTrialsNth; - double* ljWeights = data->ljWeights; - double* inter = data->inter; - double* real = data->real; - bool* overlap = data->overlap; + double *ljWeights = data->ljWeights; + double *inter = data->inter; + double *real = data->real; + bool *overlap = data->overlap; std::fill_n(inter, nLJTrials, 0.0); std::fill_n(real, nLJTrials, 0.0); std::fill_n(ljWeights, nLJTrials, 0.0); std::fill_n(overlap, nLJTrials, false); - //get info about existing geometry + // get info about existing geometry newMol.ShiftBasis(hed.Focus()); const XYZ center = newMol.AtomPosition(hed.Focus()); - XYZArray* positions = data->multiPositions; + XYZArray *positions = data->multiPositions; for (uint i = 0; i < hed.NumBond(); ++i) { - positions[i].Set(0, newMol.RawRectCoords(bondLength[i], hed.Theta(i), - hed.Phi(i))); + positions[i].Set( + 0, newMol.RawRectCoords(bondLength[i], hed.Theta(i), hed.Phi(i))); } - //add anchor atom + // add anchor atom positions[hed.NumBond()].Set(0, newMol.RawRectCoords(anchorBond, 0, 0)); - //counting backward to preserve prototype + // counting backward to preserve prototype + double u1, u2, u3; for (uint lj = nLJTrials; lj-- > 0;) { - //convert chosen torsion to 3D positions - RotationMatrix spin = - RotationMatrix::UniformRandom(prng(), prng(), prng()); + // convert chosen torsion to 3D positions + u1 = prng(); + u2 = prng(); + u3 = prng(); + RotationMatrix spin = RotationMatrix::UniformRandom(u1, u2, u3); for (uint b = 0; b < hed.NumBond() + 1; ++b) { - //find positions + // find positions positions[b].Set(lj, spin.Apply(positions[b][0])); positions[b].Add(lj, center); } @@ -155,7 +144,7 @@ void DCFreeHedron::BuildNew(TrialMol& newMol, uint molIndex) } uint winner = prng.PickWeighted(ljWeights, nLJTrials, stepWeight); - for(uint b = 0; b < hed.NumBond(); ++b) { + for (uint b = 0; b < hed.NumBond(); ++b) { newMol.AddAtom(hed.Bonded(b), positions[b][winner]); newMol.AddBonds(hed.Bonded(b), hed.Focus()); } @@ -164,56 +153,56 @@ void DCFreeHedron::BuildNew(TrialMol& newMol, uint molIndex) newMol.AddBonds(hed.Prev(), hed.Focus()); newMol.UpdateOverlap(overlap[winner]); newMol.AddEnergy(Energy(hed.GetEnergy() + bondEnergy, hed.GetNonBondedEn(), - inter[winner], real[winner], - 0.0, 0.0, 0.0)); + inter[winner], real[winner], 0.0, 0.0, 0.0)); newMol.MultWeight(hed.GetWeight()); newMol.MultWeight(stepWeight / nLJTrials); } -void DCFreeHedron::BuildOld(TrialMol& oldMol, uint molIndex) -{ +void DCFreeHedron::BuildOld(TrialMol &oldMol, uint molIndex) { seed.BuildOld(oldMol, molIndex); - PRNG& prng = data->prng; - const CalculateEnergy& calc = data->calc; + PRNG &prng = data->prng; + const CalculateEnergy &calc = data->calc; // const Ewald * calcEwald = data->calcEwald; - const Forcefield& ff = data->ff; + const Forcefield &ff = data->ff; uint nLJTrials = data->nLJTrialsNth; - double* ljWeights = data->ljWeights; - double* inter = data->inter; - double* real = data->real; - bool* overlap = data->overlap; + double *ljWeights = data->ljWeights; + double *inter = data->inter; + double *real = data->real; + bool *overlap = data->overlap; std::fill_n(inter, nLJTrials, 0.0); std::fill_n(real, nLJTrials, 0.0); std::fill_n(ljWeights, nLJTrials, 0.0); std::fill_n(overlap, nLJTrials, false); - //get info about existing geometry + // get info about existing geometry oldMol.SetBasis(hed.Focus(), hed.Prev()); - //Calculate OldMol Bond Energy & - //Calculate phi weight for nTrials using actual theta of OldMol + // Calculate OldMol Bond Energy & + // Calculate phi weight for nTrials using actual theta of OldMol hed.ConstrainedAnglesOld(data->nAngleTrials - 1, oldMol, molIndex); const XYZ center = oldMol.AtomPosition(hed.Focus()); - XYZArray* positions = data->multiPositions; + XYZArray *positions = data->multiPositions; for (uint i = 0; i < hed.NumBond(); ++i) { - //get position and shift to origin + // get position and shift to origin positions[i].Set(0, oldMol.AtomPosition(hed.Bonded(i))); data->axes.UnwrapPBC(positions[i], 0, 1, oldMol.GetBox(), center); positions[i].Add(0, -center); } - //add anchor atom + // add anchor atom positions[hed.NumBond()].Set(0, oldMol.AtomPosition(hed.Prev())); - data->axes.UnwrapPBC(positions[hed.NumBond()], 0, 1, - oldMol.GetBox(), center); + data->axes.UnwrapPBC(positions[hed.NumBond()], 0, 1, oldMol.GetBox(), center); positions[hed.NumBond()].Add(0, -center); - //counting backward to preserve prototype + // counting backward to preserve prototype + double u1, u2, u3; for (uint lj = nLJTrials; lj-- > 1;) { - //convert chosen torsion to 3D positions - RotationMatrix spin = - RotationMatrix::UniformRandom(prng(), prng(), prng()); + // convert chosen torsion to 3D positions + u1 = prng(); + u2 = prng(); + u3 = prng(); + RotationMatrix spin = RotationMatrix::UniformRandom(u1, u2, u3); for (uint b = 0; b < hed.NumBond() + 1; ++b) { - //find positions + // find positions positions[b].Set(lj, spin.Apply(positions[b][0])); positions[b].Add(lj, center); } @@ -236,7 +225,7 @@ void DCFreeHedron::BuildOld(TrialMol& oldMol, uint molIndex) stepWeight += exp(-ff.beta * (inter[lj] + real[lj])); } - for(uint b = 0; b < hed.NumBond(); ++b) { + for (uint b = 0; b < hed.NumBond(); ++b) { oldMol.ConfirmOldAtom(hed.Bonded(b)); oldMol.AddBonds(hed.Bonded(b), hed.Focus()); } @@ -250,4 +239,4 @@ void DCFreeHedron::BuildOld(TrialMol& oldMol, uint molIndex) oldMol.MultWeight(stepWeight / nLJTrials); } -} +} // namespace cbmc diff --git a/src/cbmc/DCFreeHedron.h b/src/cbmc/DCFreeHedron.h index 4e53bb125..ed36d4389 100644 --- a/src/cbmc/DCFreeHedron.h +++ b/src/cbmc/DCFreeHedron.h @@ -1,58 +1,51 @@ -/******************************************************************************* -GPU OPTIMIZED MONTE CARLO (GOMC) 2.70 -Copyright (C) 2018 GOMC Group -A copy of the GNU General Public License can be found in the COPYRIGHT.txt -along with this program, also can be found at . -********************************************************************************/ +/****************************************************************************** +GPU OPTIMIZED MONTE CARLO (GOMC) Copyright (C) GOMC Group +A copy of the MIT License can be found in License.txt with this program or at +. +******************************************************************************/ #ifndef DCFREEHEDRON_H #define DCFREEHEDRON_H +#include "CBMC.h" #include "DCComponent.h" -#include "DCSingle.h" #include "DCHedron.h" -#include "CBMC.h" +#include "DCSingle.h" -namespace mol_setup -{ +namespace mol_setup { class MolKind; } -namespace cbmc -{ +namespace cbmc { class DCData; -class DCFreeHedron : public DCComponent -{ +class DCFreeHedron : public DCComponent { public: - DCFreeHedron(DCData* data, const mol_setup::MolKind& kind, - uint focus, uint prev); - void PrepareNew(TrialMol& newMol, uint molIndex); - void PrepareOld(TrialMol& oldMol, uint molIndex); - void BuildOld(TrialMol& oldMol, uint molIndex); - void BuildNew(TrialMol& newMol, uint molIndex); - void SetBondLengthNew(TrialMol& newMol); - void SetBondLengthOld(TrialMol& oldMol); + DCFreeHedron(DCData *data, const mol_setup::MolKind &kind, uint focus, + uint prev); + void PrepareNew(TrialMol &newMol, uint molIndex); + void PrepareOld(TrialMol &oldMol, uint molIndex); + void BuildOld(TrialMol &oldMol, uint molIndex); + void BuildNew(TrialMol &newMol, uint molIndex); + void SetBondLengthNew(TrialMol &newMol); + void SetBondLengthOld(TrialMol &oldMol); - DCComponent* Clone() - { - return new DCFreeHedron(*this); - }; + DCComponent *Clone() { return new DCFreeHedron(*this); }; private: - DCData* data; + DCData *data; DCSingle seed; DCHedron hed; - //bond length of prev bonded to focus + // bond length of prev bonded to focus double anchorBond, anchorBondOld; - //bond energy of built branch + // bond energy of built branch double bondEnergy; uint anchorKind; - //bond length of atom bonded to focus + // bond length of atom bonded to focus double bondLength[MAX_BONDS]; double bondLengthOld[MAX_BONDS]; - //bondKind between bonded[i] and focus + // bondKind between bonded[i] and focus uint bondKinds[MAX_BONDS]; }; -} +} // namespace cbmc -#endif +#endif /*DCFREEHEDRON_H*/ diff --git a/src/cbmc/DCFreeHedronSeed.cpp b/src/cbmc/DCFreeHedronSeed.cpp index ea0fdf149..ca1d541ed 100644 --- a/src/cbmc/DCFreeHedronSeed.cpp +++ b/src/cbmc/DCFreeHedronSeed.cpp @@ -1,38 +1,30 @@ -/******************************************************************************* -GPU OPTIMIZED MONTE CARLO (GOMC) 2.70 -Copyright (C) 2018 GOMC Group -A copy of the GNU General Public License can be found in the COPYRIGHT.txt -along with this program, also can be found at . -********************************************************************************/ -#define _USE_MATH_DEFINES -#include +/****************************************************************************** +GPU OPTIMIZED MONTE CARLO (GOMC) Copyright (C) GOMC Group +A copy of the MIT License can be found in License.txt with this program or at +. +******************************************************************************/ #include "DCFreeHedronSeed.h" #include "DCData.h" -#include "TrialMol.h" -#include "MolSetup.h" #include "Forcefield.h" -#include "PRNG.h" +#include "MolSetup.h" #include "NumLib.h" +#include "PRNG.h" +#include "TrialMol.h" -namespace cbmc -{ +namespace cbmc { struct FindA1 { - FindA1(uint x) : x(x) {}; - bool operator()(const mol_setup::Bond& b) - { - return (b.a1 == x); - } + FindA1(uint x) : x(x){}; + bool operator()(const mol_setup::Bond &b) { return (b.a1 == x); } uint x; }; -DCFreeHedronSeed::DCFreeHedronSeed(DCData* data, const mol_setup::MolKind& kind, +DCFreeHedronSeed::DCFreeHedronSeed(DCData *data, const mol_setup::MolKind &kind, uint focus, uint prev) - : data(data), hed(data, kind, focus, prev) -{ + : data(data), hed(data, kind, focus, prev) { using namespace mol_setup; std::vector onFocus = AtomBonds(kind, hed.Focus()); - for(uint i = 0; i < onFocus.size(); ++i) { + for (uint i = 0; i < onFocus.size(); ++i) { if (onFocus[i].a1 == prev) { anchorKind = onFocus[i].kind; break; @@ -41,96 +33,93 @@ DCFreeHedronSeed::DCFreeHedronSeed(DCData* data, const mol_setup::MolKind& kind, onFocus.erase(remove_if(onFocus.begin(), onFocus.end(), FindA1(prev)), onFocus.end()); - //Find the atoms bonded to focus, except prev + // Find the atoms bonded to focus, except prev for (uint i = 0; i < hed.NumBond(); ++i) { bondKinds[i] = onFocus[i].kind; } - if(data->nLJTrialsNth < 1) { + if (data->nLJTrialsNth < 1) { std::cout << "Error: CBMC secondary atom trials must be greater than 0.\n"; exit(EXIT_FAILURE); } } - -void DCFreeHedronSeed::PrepareNew(TrialMol& newMol, uint molIndex) -{ - //Get new bond information +void DCFreeHedronSeed::PrepareNew(TrialMol &newMol, uint molIndex) { + // Get new bond information SetBondLengthNew(newMol); hed.SetBondNew(bondLength, anchorBond); hed.PrepareNew(newMol, molIndex); bondEnergy = 0.0; - for(uint i = 0; i < hed.NumBond(); ++i) { + for (uint i = 0; i < hed.NumBond(); ++i) { bondEnergy += data->ff.bonds.Calc(bondKinds[i], bondLength[i]); } - bondEnergy += data->ff.bonds.Calc(anchorKind, anchorBond); + bondEnergy += data->ff.bonds.Calc(anchorKind, anchorBond); } -void DCFreeHedronSeed::PrepareOld(TrialMol& oldMol, uint molIndex) -{ - //Get old bond information +void DCFreeHedronSeed::PrepareOld(TrialMol &oldMol, uint molIndex) { + // Get old bond information SetBondLengthOld(oldMol); hed.SetBondOld(bondLengthOld, anchorBondOld); hed.PrepareOld(oldMol, molIndex); bondEnergy = 0.0; - for(uint i = 0; i < hed.NumBond(); ++i) { + for (uint i = 0; i < hed.NumBond(); ++i) { bondEnergy += data->ff.bonds.Calc(bondKinds[i], bondLengthOld[i]); } - bondEnergy += data->ff.bonds.Calc(anchorKind, anchorBondOld); + bondEnergy += data->ff.bonds.Calc(anchorKind, anchorBondOld); } -void DCFreeHedronSeed::SetBondLengthNew(TrialMol& newMol) -{ - for(uint i = 0; i < hed.NumBond(); ++i) { +void DCFreeHedronSeed::SetBondLengthNew(TrialMol &newMol) { + for (uint i = 0; i < hed.NumBond(); ++i) { bondLength[i] = data->ff.bonds.Length(bondKinds[i]); } anchorBond = data->ff.bonds.Length(anchorKind); } -void DCFreeHedronSeed::SetBondLengthOld(TrialMol& oldMol) -{ - for(uint i = 0; i < hed.NumBond(); ++i) { +void DCFreeHedronSeed::SetBondLengthOld(TrialMol &oldMol) { + for (uint i = 0; i < hed.NumBond(); ++i) { bondLengthOld[i] = sqrt(oldMol.OldDistSq(hed.Focus(), hed.Bonded(i))); } anchorBondOld = sqrt(oldMol.OldDistSq(hed.Focus(), hed.Prev())); } -void DCFreeHedronSeed::BuildNew(TrialMol& newMol, uint molIndex) -{ - PRNG& prng = data->prng; - const CalculateEnergy& calc = data->calc; +void DCFreeHedronSeed::BuildNew(TrialMol &newMol, uint molIndex) { + PRNG &prng = data->prng; + const CalculateEnergy &calc = data->calc; // const Ewald *calcEwald = data->calcEwald; - const Forcefield& ff = data->ff; + const Forcefield &ff = data->ff; uint nLJTrials = data->nLJTrialsNth; - double* ljWeights = data->ljWeights; - double* inter = data->inter; - double* real = data->real; - bool* overlap = data->overlap; + double *ljWeights = data->ljWeights; + double *inter = data->inter; + double *real = data->real; + bool *overlap = data->overlap; std::fill_n(inter, nLJTrials, 0.0); std::fill_n(real, nLJTrials, 0.0); std::fill_n(ljWeights, nLJTrials, 0.0); std::fill_n(overlap, nLJTrials, false); - //get info about existing geometry + // get info about existing geometry newMol.ShiftBasis(hed.Focus()); const XYZ center = newMol.AtomPosition(hed.Focus()); - XYZArray* positions = data->multiPositions; + XYZArray *positions = data->multiPositions; for (uint i = 0; i < hed.NumBond(); ++i) { - positions[i].Set(0, newMol.RawRectCoords(bondLength[i], hed.Theta(i), - hed.Phi(i))); + positions[i].Set( + 0, newMol.RawRectCoords(bondLength[i], hed.Theta(i), hed.Phi(i))); } - //add anchor atom + // add anchor atom positions[hed.NumBond()].Set(0, newMol.RawRectCoords(anchorBond, 0, 0)); - //counting backward to preserve prototype + // counting backward to preserve prototype + double u1, u2, u3; for (uint lj = nLJTrials; lj-- > 0;) { - //convert chosen torsion to 3D positions - RotationMatrix spin = - RotationMatrix::UniformRandom(prng(), prng(), prng()); + // convert chosen torsion to 3D positions + u1 = prng(); + u2 = prng(); + u3 = prng(); + RotationMatrix spin = RotationMatrix::UniformRandom(u1, u2, u3); for (uint b = 0; b < hed.NumBond() + 1; ++b) { - //find positions + // find positions positions[b].Set(lj, spin.Apply(positions[b][0])); positions[b].Add(lj, center); } @@ -154,7 +143,7 @@ void DCFreeHedronSeed::BuildNew(TrialMol& newMol, uint molIndex) } uint winner = prng.PickWeighted(ljWeights, nLJTrials, stepWeight); - for(uint b = 0; b < hed.NumBond(); ++b) { + for (uint b = 0; b < hed.NumBond(); ++b) { newMol.AddAtom(hed.Bonded(b), positions[b][winner]); newMol.AddBonds(hed.Bonded(b), hed.Focus()); } @@ -163,56 +152,56 @@ void DCFreeHedronSeed::BuildNew(TrialMol& newMol, uint molIndex) newMol.AddBonds(hed.Prev(), hed.Focus()); newMol.UpdateOverlap(overlap[winner]); newMol.AddEnergy(Energy(hed.GetEnergy() + bondEnergy, hed.GetNonBondedEn(), - inter[winner], real[winner], - 0.0, 0.0, 0.0)); + inter[winner], real[winner], 0.0, 0.0, 0.0)); newMol.MultWeight(hed.GetWeight()); newMol.MultWeight(stepWeight / nLJTrials); } -void DCFreeHedronSeed::BuildOld(TrialMol& oldMol, uint molIndex) -{ - PRNG& prng = data->prng; - const CalculateEnergy& calc = data->calc; +void DCFreeHedronSeed::BuildOld(TrialMol &oldMol, uint molIndex) { + PRNG &prng = data->prng; + const CalculateEnergy &calc = data->calc; // const Ewald * calcEwald = data->calcEwald; - const Forcefield& ff = data->ff; + const Forcefield &ff = data->ff; uint nLJTrials = data->nLJTrialsNth; - double* ljWeights = data->ljWeights; - double* inter = data->inter; - double* real = data->real; - bool* overlap = data->overlap; + double *ljWeights = data->ljWeights; + double *inter = data->inter; + double *real = data->real; + bool *overlap = data->overlap; std::fill_n(inter, nLJTrials, 0.0); std::fill_n(real, nLJTrials, 0.0); std::fill_n(ljWeights, nLJTrials, 0.0); std::fill_n(overlap, nLJTrials, false); - //get info about existing geometry + // get info about existing geometry oldMol.SetBasis(hed.Focus(), hed.Prev()); - //Calculate OldMol Bond Energy & - //Calculate phi weight for nTrials using actual theta of OldMol + // Calculate OldMol Bond Energy & + // Calculate phi weight for nTrials using actual theta of OldMol hed.ConstrainedAnglesOld(data->nAngleTrials - 1, oldMol, molIndex); const XYZ center = oldMol.AtomPosition(hed.Focus()); - XYZArray* positions = data->multiPositions; + XYZArray *positions = data->multiPositions; for (uint i = 0; i < hed.NumBond(); ++i) { - //get position and shift to origin + // get position and shift to origin positions[i].Set(0, oldMol.AtomPosition(hed.Bonded(i))); data->axes.UnwrapPBC(positions[i], 0, 1, oldMol.GetBox(), center); positions[i].Add(0, -center); } - //add anchor atom + // add anchor atom positions[hed.NumBond()].Set(0, oldMol.AtomPosition(hed.Prev())); - data->axes.UnwrapPBC(positions[hed.NumBond()], 0, 1, - oldMol.GetBox(), center); + data->axes.UnwrapPBC(positions[hed.NumBond()], 0, 1, oldMol.GetBox(), center); positions[hed.NumBond()].Add(0, -center); - //counting backward to preserve prototype + // counting backward to preserve prototype + double u1, u2, u3; for (uint lj = nLJTrials; lj-- > 1;) { - //convert chosen torsion to 3D positions - RotationMatrix spin = - RotationMatrix::UniformRandom(prng(), prng(), prng()); + // convert chosen torsion to 3D positions + u1 = prng(); + u2 = prng(); + u3 = prng(); + RotationMatrix spin = RotationMatrix::UniformRandom(u1, u2, u3); for (uint b = 0; b < hed.NumBond() + 1; ++b) { - //find positions + // find positions positions[b].Set(lj, spin.Apply(positions[b][0])); positions[b].Add(lj, center); } @@ -235,7 +224,7 @@ void DCFreeHedronSeed::BuildOld(TrialMol& oldMol, uint molIndex) stepWeight += exp(-ff.beta * (inter[lj] + real[lj])); } - for(uint b = 0; b < hed.NumBond(); ++b) { + for (uint b = 0; b < hed.NumBond(); ++b) { oldMol.ConfirmOldAtom(hed.Bonded(b)); oldMol.AddBonds(hed.Bonded(b), hed.Focus()); } @@ -249,4 +238,4 @@ void DCFreeHedronSeed::BuildOld(TrialMol& oldMol, uint molIndex) oldMol.MultWeight(stepWeight / nLJTrials); } -} +} // namespace cbmc diff --git a/src/cbmc/DCFreeHedronSeed.h b/src/cbmc/DCFreeHedronSeed.h index b5cab0e33..2877ce6f8 100644 --- a/src/cbmc/DCFreeHedronSeed.h +++ b/src/cbmc/DCFreeHedronSeed.h @@ -1,56 +1,49 @@ -/******************************************************************************* -GPU OPTIMIZED MONTE CARLO (GOMC) 2.70 -Copyright (C) 2018 GOMC Group -A copy of the GNU General Public License can be found in the COPYRIGHT.txt -along with this program, also can be found at . -********************************************************************************/ +/****************************************************************************** +GPU OPTIMIZED MONTE CARLO (GOMC) Copyright (C) GOMC Group +A copy of the MIT License can be found in License.txt with this program or at +. +******************************************************************************/ #ifndef DCFREEHEDRONSEED_H #define DCFREEHEDRONSEED_H +#include "CBMC.h" #include "DCComponent.h" #include "DCHedron.h" -#include "CBMC.h" -namespace mol_setup -{ +namespace mol_setup { class MolKind; } -namespace cbmc -{ +namespace cbmc { class DCData; -class DCFreeHedronSeed : public DCComponent -{ +class DCFreeHedronSeed : public DCComponent { public: - DCFreeHedronSeed(DCData* data, const mol_setup::MolKind& kind, - uint focus, uint prev); - void PrepareNew(TrialMol& newMol, uint molIndex); - void PrepareOld(TrialMol& oldMol, uint molIndex); - void BuildOld(TrialMol& oldMol, uint molIndex); - void BuildNew(TrialMol& newMol, uint molIndex); - void SetBondLengthNew(TrialMol& newMol); - void SetBondLengthOld(TrialMol& oldMol); + DCFreeHedronSeed(DCData *data, const mol_setup::MolKind &kind, uint focus, + uint prev); + void PrepareNew(TrialMol &newMol, uint molIndex); + void PrepareOld(TrialMol &oldMol, uint molIndex); + void BuildOld(TrialMol &oldMol, uint molIndex); + void BuildNew(TrialMol &newMol, uint molIndex); + void SetBondLengthNew(TrialMol &newMol); + void SetBondLengthOld(TrialMol &oldMol); - DCComponent* Clone() - { - return new DCFreeHedronSeed(*this); - }; + DCComponent *Clone() { return new DCFreeHedronSeed(*this); }; private: - DCData* data; + DCData *data; DCHedron hed; - //bond length of prev bonded to focus + // bond length of prev bonded to focus double anchorBond, anchorBondOld; - //bond energy of built branch + // bond energy of built branch double bondEnergy; uint anchorKind; - //bond length of atom bonded to focus + // bond length of atom bonded to focus double bondLength[MAX_BONDS]; double bondLengthOld[MAX_BONDS]; - //bondKind between bonded[i] and focus + // bondKind between bonded[i] and focus uint bondKinds[MAX_BONDS]; }; -} +} // namespace cbmc -#endif +#endif /*DCFREEHEDRONSEED_H*/ diff --git a/src/cbmc/DCGraph.cpp b/src/cbmc/DCGraph.cpp index 2836b3aec..9683aba0a 100644 --- a/src/cbmc/DCGraph.cpp +++ b/src/cbmc/DCGraph.cpp @@ -1,87 +1,85 @@ -/******************************************************************************* -GPU OPTIMIZED MONTE CARLO (GOMC) 2.70 -Copyright (C) 2018 GOMC Group -A copy of the GNU General Public License can be found in the COPYRIGHT.txt -along with this program, also can be found at . -********************************************************************************/ +/****************************************************************************** +GPU OPTIMIZED MONTE CARLO (GOMC) Copyright (C) GOMC Group +A copy of the MIT License can be found in License.txt with this program or at +. +******************************************************************************/ #include "DCGraph.h" + +#include +#include + +#include "DCCrankShaftAng.h" +#include "DCCrankShaftDih.h" #include "DCFreeHedron.h" -#include "DCLinkedHedron.h" #include "DCFreeHedronSeed.h" +#include "DCLinkedHedron.h" #include "DCRotateCOM.h" -#include "DCCrankShaftDih.h" -#include "DCCrankShaftAng.h" -#include -#include -namespace cbmc -{ -DCGraph::DCGraph(System& sys, const Forcefield& ff, - const MoleculeKind& kind, const Setup& set) - : data(sys, ff, set) -{ +namespace cbmc { +DCGraph::DCGraph(System &sys, const Forcefield &ff, const MoleculeKind &kind, + const Setup &set) + : data(sys, ff, set) { using namespace mol_setup; - MolMap::const_iterator it = set.mol.kindMap.find(kind.name); + MolMap::const_iterator it = set.mol.kindMap.find(kind.uniqueName); assert(it != set.mol.kindMap.end()); const MolKind setupKind = it->second; idExchange = new DCRotateCOM(&data, setupKind); - //init the coordinate + // init the coordinate coords.Init(setupKind.atoms.size()); std::vector atomToNode(setupKind.atoms.size(), 0); std::vector bondCount(setupKind.atoms.size(), 0); - //Count the number of bonds for each atom + // Count the number of bonds for each atom for (uint b = 0; b < setupKind.bonds.size(); ++b) { - const Bond& bond = setupKind.bonds[b]; + const Bond &bond = setupKind.bonds[b]; ++bondCount[bond.a0]; ++bondCount[bond.a1]; } - //Find the node (number of bound > 1) - //Construct the starting node (DCFreeHedron) - //Construct the Linking node (DCLinkHedron) + // Find the node (number of bound > 1) + // Construct the starting node (DCFreeHedron) + // Construct the Linking node (DCLinkHedron) for (uint atom = 0; atom < setupKind.atoms.size(); ++atom) { if (bondCount[atom] < 2) { atomToNode[atom] = -1; } else { - //Get the information of other Atoms that are bonded to the atom + // Get the information of other Atoms that are bonded to the atom std::vector bonds = AtomBonds(setupKind, atom); atomToNode[atom] = nodes.size(); - //Add atom to the node list and initialize it with DCFreeHedron, atom and + // Add atom to the node list and initialize it with DCFreeHedron, atom and // the first partner of the atom nodes.push_back(Node()); - Node& node = nodes.back(); - //Atoms bonded to atom will be build from focus (atom) in random loc. - node.starting = new DCFreeHedron(&data, setupKind, atom, - bonds[0].a1); - //Atoms bonded to atom will be build from focus (atom) in specified loc. - node.restarting = new DCFreeHedronSeed(&data, setupKind, atom, - bonds[0].a1); - //set the atom index of the node + Node &node = nodes.back(); + // Atoms bonded to atom will be build from focus (atom) in random loc. + node.starting = new DCFreeHedron(&data, setupKind, atom, bonds[0].a1); + // Atoms bonded to atom will be build from focus (atom) in specified loc. + node.restarting = + new DCFreeHedronSeed(&data, setupKind, atom, bonds[0].a1); + // set the atom index of the node node.atomIndex = atom; - //Loop through all the bonds + // Loop through all the bonds for (uint i = 0; i < bonds.size(); ++i) { uint partner = bonds[i].a1; - //Store partner index for each node + // Store partner index for each node node.partnerIndex.push_back(partner); - if(bondCount[partner] == 1) { + if (bondCount[partner] == 1) { continue; } - //Add partner to the edge list of node and initialize it with partner - //and the atom in DCLinkedHedron - //Atoms will be build from prev(atom) to focus (partner) - Edge e = Edge(partner, new DCLinkedHedron(&data, setupKind, partner, - atom)); + // Add partner to the edge list of node and initialize it with partner + // and the atom in DCLinkedHedron + // Atoms will be build from prev(atom) to focus (partner) + Edge e = + Edge(partner, new DCLinkedHedron(&data, setupKind, partner, atom)); node.edges.push_back(e); } } } - //reassign destination values from atom indices to node indices + // reassign destination values from atom indices to node indices for (uint i = 0; i < nodes.size(); ++i) { for (uint j = 0; j < nodes[i].edges.size(); ++j) { - int& dest = nodes[i].edges[j].destination; + int &dest = nodes[i].edges[j].destination; dest = atomToNode[dest]; assert(dest != -1); } @@ -90,79 +88,77 @@ DCGraph::DCGraph(System& sys, const Forcefield& ff, InitCrankShaft(setupKind); } - -void DCGraph::InitCrankShaft(const mol_setup::MolKind& kind) -{ +void DCGraph::InitCrankShaft(const mol_setup::MolKind &kind) { using namespace mol_setup; std::vector bondCount(kind.atoms.size(), 0); std::vector allBonds = BondsAll(kind); - //Count the number of bonds for each atom + // Count the number of bonds for each atom for (uint b = 0; b < allBonds.size(); ++b) { ++bondCount[allBonds[b].a0]; ++bondCount[allBonds[b].a1]; } - //Start with atoms that form dihedral + // Start with atoms that form dihedral std::vector dihs = DihsAll(kind); - for(uint d = 0; d < dihs.size(); d++) { - //find the last atom index in the dihedral + for (uint d = 0; d < dihs.size(); d++) { + // find the last atom index in the dihedral uint a0 = dihs[d].a0; uint a1 = dihs[d].a1; uint a2 = dihs[d].a2; uint a3 = dihs[d].a3; - //ignore single bonded atoms - if(bondCount[a0] == 1 && bondCount[a3] == 1) { + // ignore single bonded atoms + if (bondCount[a0] == 1 && bondCount[a3] == 1) { continue; } bool fixAngle = false; - //Find all the angle that forms x-a0-a1 + // Find all the angle that forms x-a0-a1 std::vector angle = AtomMidEndAngles(kind, a0, a1); - //Find all the angle that forms a2-a3-x + // Find all the angle that forms a2-a3-x std::vector tempAng = AtomMidEndAngles(kind, a3, a2); - //merge all the angle + // merge all the angle angle.insert(angle.end(), tempAng.begin(), tempAng.end()); - //Check to see if any of these angles are fixed or not. - for(uint a = 0; a < angle.size(); a++) { - if(data.ff.angles->AngleFixed(angle[a].kind)) { + // Check to see if any of these angles are fixed or not. + for (uint a = 0; a < angle.size(); a++) { + if (data.ff.angles->AngleFixed(angle[a].kind)) { fixAngle = true; } } - //If there was no fix angles, we create DCCrankShaftDih - if(!fixAngle) { + // If there was no fix angles, we create DCCrankShaftDih + if (!fixAngle) { shaftNodes.push_back(new DCCrankShaftDih(&data, kind, a0, a1, a2, a3)); } } - //Continue with the atoms that form angles. + // Continue with the atoms that form angles. std::vector angles = AngsAll(kind); - for(uint a = 0; a < angles.size(); a++) { - //find the last atom index in the angle + for (uint a = 0; a < angles.size(); a++) { + // find the last atom index in the angle uint a0 = angles[a].a0; uint a1 = angles[a].a1; uint a2 = angles[a].a2; - //ignore single bonded atoms - if(bondCount[a0] == 1 && bondCount[a2] == 1) { + // ignore single bonded atoms + if (bondCount[a0] == 1 && bondCount[a2] == 1) { continue; } bool fixAngle = false; - //Find all the angle that forms x-a0-a1 + // Find all the angle that forms x-a0-a1 std::vector angle = AtomMidEndAngles(kind, a0, a1); - //Find all the angle that forms a1-a2-x + // Find all the angle that forms a1-a2-x std::vector tempAng = AtomMidEndAngles(kind, a2, a1); - //merge all the angle + // merge all the angle angle.insert(angle.end(), tempAng.begin(), tempAng.end()); - //Check to see if any of these angles are fixed or not. - for(uint i = 0; i < angle.size(); i++) { - if(data.ff.angles->AngleFixed(angle[i].kind)) { + // Check to see if any of these angles are fixed or not. + for (uint i = 0; i < angle.size(); i++) { + if (data.ff.angles->AngleFixed(angle[i].kind)) { fixAngle = true; } } - //If there was no fix angles, we create DCCrankShaftAngle - if(!fixAngle) { + // If there was no fix angles, we create DCCrankShaftAngle + if (!fixAngle) { shaftNodes.push_back(new DCCrankShaftAng(&data, kind, a0, a1, a2)); } } @@ -170,18 +166,17 @@ void DCGraph::InitCrankShaft(const mol_setup::MolKind& kind) hasCrankShaft = (shaftNodes.size() != 0); } -void DCGraph::CrankShaft(TrialMol& oldMol, TrialMol& newMol, uint molIndex) -{ - if(!hasCrankShaft) { - //No crank shaft move for molecule with less than 4 nodes. - //Instead we perform Regrowth move within the same box +void DCGraph::CrankShaft(TrialMol &oldMol, TrialMol &newMol, uint molIndex) { + if (!hasCrankShaft) { + // No crank shaft move for molecule with less than 4 nodes. + // Instead we perform Regrowth move within the same box Regrowth(oldMol, newMol, molIndex); } else { - //Set coords to coordinate of actual molecule, it will be modified - //No need to unwrap because box is same. + // Set coords to coordinate of actual molecule, it will be modified + // No need to unwrap because box is same. oldMol.GetCoords().CopyRange(coords, 0, 0, coords.Count()); newMol.SetCoords(coords, 0); - //Pick a random node pair + // Pick a random node pair uint pick = data.prng.randIntExc(shaftNodes.size()); shaftNodes[pick]->PrepareNew(newMol, molIndex); shaftNodes[pick]->BuildNew(newMol, molIndex); @@ -190,157 +185,154 @@ void DCGraph::CrankShaft(TrialMol& oldMol, TrialMol& newMol, uint molIndex) } } -void DCGraph::Build(TrialMol& oldMol, TrialMol& newMol, uint molIndex) -{ - //Randomly pick a node to call DCFreeHedron on it +void DCGraph::Build(TrialMol &oldMol, TrialMol &newMol, uint molIndex) { + // Randomly pick a node to call DCFreeHedron on it uint current = data.prng.randIntExc(nodes.size()); visited.assign(nodes.size(), false); - //Visiting the node + // Visiting the node visited[current] = true; - DCComponent* comp = nodes[current].starting; - //Call DCFreeHedron to build all Atoms connected to the node + DCComponent *comp = nodes[current].starting; + // Call DCFreeHedron to build all Atoms connected to the node comp->PrepareNew(newMol, molIndex); comp->BuildNew(newMol, molIndex); comp->PrepareOld(oldMol, molIndex); comp->BuildOld(oldMol, molIndex); - //Advance along edges, building as we go + // Advance along edges, building as we go BuildEdges(oldMol, newMol, molIndex, current); } -void DCGraph::BuildEdges(TrialMol& oldMol, TrialMol& newMol, uint molIndex, - const uint cur) -{ +void DCGraph::BuildEdges(TrialMol &oldMol, TrialMol &newMol, uint molIndex, + const uint cur) { uint current = cur; - //Copy the edges of the node to fringe + // Copy the edges of the node to fringe fringe = nodes[current].edges; - //Advance along edges, building as we go + // Advance along edges, building as we go while (!fringe.empty()) { uint pick = data.prng.randIntExc(fringe.size()); - DCComponent* comp = fringe[pick].component; - //Call DCLinkedHedron and build all Atoms connected to selected edge + DCComponent *comp = fringe[pick].component; + // Call DCLinkedHedron and build all Atoms connected to selected edge comp->PrepareNew(newMol, molIndex); comp->BuildNew(newMol, molIndex); comp->PrepareOld(oldMol, molIndex); comp->BuildOld(oldMol, molIndex); - //travel to new node, remove traversed edge - //Current node is the edge that we picked + // travel to new node, remove traversed edge + // Current node is the edge that we picked current = fringe[pick].destination; - //Remove the edge that we visited + // Remove the edge that we visited fringe[pick] = fringe.back(); fringe.pop_back(); - //Visiting the node + // Visiting the node visited[current] = true; - //add edges to unvisited nodes - for(uint i = 0; i < nodes[current].edges.size(); ++i) { - Edge& e = nodes[current].edges[i]; - if(!visited[e.destination]) { + // add edges to unvisited nodes + for (uint i = 0; i < nodes[current].edges.size(); ++i) { + Edge &e = nodes[current].edges[i]; + if (!visited[e.destination]) { fringe.push_back(e); } } } } -void DCGraph::Regrowth(TrialMol& oldMol, TrialMol& newMol, uint molIndex) -{ - //Randomly pick a node to keep it fixed and not grow it +void DCGraph::Regrowth(TrialMol &oldMol, TrialMol &newMol, uint molIndex) { + // Randomly pick a node to keep it fixed and not grow it int current = data.prng.randIntExc(nodes.size()); visited.assign(nodes.size(), false); - //Visiting the node + // Visiting the node visited[current] = true; - //Copy the current node's focus coordinate + // Copy the current node's focus coordinate uint seedInx = nodes[current].atomIndex; newMol.AddAtom(seedInx, oldMol.AtomPosition(seedInx)); oldMol.ConfirmOldAtom(seedInx); - //check if we want to grow all atoms from node's focus or not + // check if we want to grow all atoms from node's focus or not bool growAll = data.prng() < 1.0 / nodes.size(); - if(growAll) { - DCComponent* comp = nodes[current].restarting; - //Call DCFreeHedronSeed to build all Atoms connected to the node's focus + if (growAll) { + DCComponent *comp = nodes[current].restarting; + // Call DCFreeHedronSeed to build all Atoms connected to the node's focus comp->PrepareNew(newMol, molIndex); comp->BuildNew(newMol, molIndex); comp->PrepareOld(oldMol, molIndex); comp->BuildOld(oldMol, molIndex); - //Build all edges + // Build all edges BuildEdges(oldMol, newMol, molIndex, current); } else { - //Copy the all atoms bonded to node's focus - for(uint b = 0; b < nodes[current].partnerIndex.size(); b++) { + // Copy the all atoms bonded to node's focus + for (uint b = 0; b < nodes[current].partnerIndex.size(); b++) { uint partner = nodes[current].partnerIndex[b]; newMol.AddAtom(partner, oldMol.AtomPosition(partner)); oldMol.ConfirmOldAtom(partner); } - //First we pick a edge that will be fixed and copy the coordinates - //We continue the same until only one edge left from this node - //If current is the terminal node, we don't enter the while loop - //Then continue to build the rest of the molecule from current + // First we pick a edge that will be fixed and copy the coordinates + // We continue the same until only one edge left from this node + // If current is the terminal node, we don't enter the while loop + // Then continue to build the rest of the molecule from current - //Copy the edges of the node to currFringe + // Copy the edges of the node to currFringe currFringe = nodes[current].edges; while (currFringe.size() > 1) { - //randomely pick one of the edges connected to current (fixNode) + // randomely pick one of the edges connected to current (fixNode) uint pickFixEdg = data.prng.randIntExc(currFringe.size()); - //Travel to picked edges and make it as new fixNode + // Travel to picked edges and make it as new fixNode uint fixNode = currFringe[pickFixEdg].destination; visited[fixNode] = true; - //Copy the all atoms bonded to fixNode's focus - for(uint b = 0; b < nodes[fixNode].partnerIndex.size(); b++) { + // Copy the all atoms bonded to fixNode's focus + for (uint b = 0; b < nodes[fixNode].partnerIndex.size(); b++) { uint partner = nodes[fixNode].partnerIndex[b]; newMol.AddAtom(partner, oldMol.AtomPosition(partner)); oldMol.ConfirmOldAtom(partner); } - //Copy the edges of the new node to fringe + // Copy the edges of the new node to fringe fringe = nodes[fixNode].edges; - //remove the edge that we traveled from - for( uint f = 0; f < fringe.size(); f++) { - if(fringe[f].destination == current) + // remove the edge that we traveled from + for (uint f = 0; f < fringe.size(); f++) { + if (fringe[f].destination == current) fringe.erase(fringe.begin() + f); } - //Continue along picked edges and copy the coordinates - while(!fringe.empty()) { + // Continue along picked edges and copy the coordinates + while (!fringe.empty()) { fixNode = fringe[0].destination; - //Copy the all atoms bonded to fixNode's focus - for(uint b = 0; b < nodes[fixNode].partnerIndex.size(); b++) { + // Copy the all atoms bonded to fixNode's focus + for (uint b = 0; b < nodes[fixNode].partnerIndex.size(); b++) { uint partner = nodes[fixNode].partnerIndex[b]; newMol.AddAtom(partner, oldMol.AtomPosition(partner)); oldMol.ConfirmOldAtom(partner); } - //Travel to new fixNode, remove traversed edge + // Travel to new fixNode, remove traversed edge fringe[0] = fringe.back(); fringe.pop_back(); visited[fixNode] = true; - //Add edges to unvisited nodes - for(uint i = 0; i < nodes[fixNode].edges.size(); ++i) { - Edge& e = nodes[fixNode].edges[i]; - if(!visited[e.destination]) { + // Add edges to unvisited nodes + for (uint i = 0; i < nodes[fixNode].edges.size(); ++i) { + Edge &e = nodes[fixNode].edges[i]; + if (!visited[e.destination]) { fringe.push_back(e); } } } - //Remove the fixed edge from currFring + // Remove the fixed edge from currFring currFringe.erase(currFringe.begin() + pickFixEdg); } - //Now Start building the rest of the molecule from current - //Start with only one left edge - //Advance along edges, building as we go - while(!currFringe.empty()) { - //Randomly pick one of the edges connected to node + // Now Start building the rest of the molecule from current + // Start with only one left edge + // Advance along edges, building as we go + while (!currFringe.empty()) { + // Randomly pick one of the edges connected to node uint pick = data.prng.randIntExc(currFringe.size()); - DCComponent* comp = currFringe[pick].component; - //Call DCLinkedHedron and build all Atoms connected to selected edge + DCComponent *comp = currFringe[pick].component; + // Call DCLinkedHedron and build all Atoms connected to selected edge comp->PrepareNew(newMol, molIndex); comp->BuildNew(newMol, molIndex); comp->PrepareOld(oldMol, molIndex); comp->BuildOld(oldMol, molIndex); current = currFringe[pick].destination; - //Remove the edge that we visited + // Remove the edge that we visited currFringe[pick] = currFringe.back(); currFringe.pop_back(); visited[current] = true; - for(uint i = 0; i < nodes[current].edges.size(); ++i) { - Edge& e = nodes[current].edges[i]; - if(!visited[e.destination]) { + for (uint i = 0; i < nodes[current].edges.size(); ++i) { + Edge &e = nodes[current].edges[i]; + if (!visited[e.destination]) { currFringe.push_back(e); } } @@ -348,275 +340,268 @@ void DCGraph::Regrowth(TrialMol& oldMol, TrialMol& newMol, uint molIndex) } } -void DCGraph::BuildIDNew(TrialMol& newMol, uint molIndex) -{ +void DCGraph::BuildIDNew(TrialMol &newMol, uint molIndex) { idExchange->PrepareNew(newMol, molIndex); idExchange->BuildNew(newMol, molIndex); } -void DCGraph::BuildIDOld(TrialMol& oldMol, uint molIndex) -{ +void DCGraph::BuildIDOld(TrialMol &oldMol, uint molIndex) { idExchange->PrepareOld(oldMol, molIndex); idExchange->BuildOld(oldMol, molIndex); } -void DCGraph::BuildOld(TrialMol& oldMol, uint molIndex) -{ - //Randomly pick a node to call DCFreeHedron on it +void DCGraph::BuildOld(TrialMol &oldMol, uint molIndex) { + // Randomly pick a node to call DCFreeHedron on it uint current = data.prng.randIntExc(nodes.size()); visited.assign(nodes.size(), false); - //Visiting the node + // Visiting the node visited[current] = true; - DCComponent* comp = nodes[current].starting; - //Call DCFreeHedron to build all Atoms connected to the node + DCComponent *comp = nodes[current].starting; + // Call DCFreeHedron to build all Atoms connected to the node comp->PrepareOld(oldMol, molIndex); comp->BuildOld(oldMol, molIndex); - //Advance along edges, building as we go - //Copy the edges of the node to fringe + // Advance along edges, building as we go + // Copy the edges of the node to fringe fringe = nodes[current].edges; - //Advance along edges, building as we go - while(!fringe.empty()) { - //Randomly pick one of the edges connected to node + // Advance along edges, building as we go + while (!fringe.empty()) { + // Randomly pick one of the edges connected to node uint pick = data.prng.randIntExc(fringe.size()); - DCComponent* comp = fringe[pick].component; - //Call DCLinkedHedron and build all Atoms connected to selected edge + DCComponent *comp = fringe[pick].component; + // Call DCLinkedHedron and build all Atoms connected to selected edge comp->PrepareOld(oldMol, molIndex); comp->BuildOld(oldMol, molIndex); - //Travel to new node, remove traversed edge - //Current node is the edge that we picked + // Travel to new node, remove traversed edge + // Current node is the edge that we picked current = fringe[pick].destination; - //Remove the edge that we visited + // Remove the edge that we visited fringe[pick] = fringe.back(); fringe.pop_back(); - //Visiting the node + // Visiting the node visited[current] = true; - //Add edges to unvisited nodes - for(uint i = 0; i < nodes[current].edges.size(); ++i) { - Edge& e = nodes[current].edges[i]; - if(!visited[e.destination]) { + // Add edges to unvisited nodes + for (uint i = 0; i < nodes[current].edges.size(); ++i) { + Edge &e = nodes[current].edges[i]; + if (!visited[e.destination]) { fringe.push_back(e); } } } } -void DCGraph::BuildNew(TrialMol& newMol, uint molIndex) -{ - //Randomly pick a node to call DCFreeHedron on it +void DCGraph::BuildNew(TrialMol &newMol, uint molIndex) { + // Randomly pick a node to call DCFreeHedron on it uint current = data.prng.randIntExc(nodes.size()); visited.assign(nodes.size(), false); - //Visiting the node + // Visiting the node visited[current] = true; - DCComponent* comp = nodes[current].starting; - //Call DCFreeHedron to build all Atoms connected to the node + DCComponent *comp = nodes[current].starting; + // Call DCFreeHedron to build all Atoms connected to the node comp->PrepareNew(newMol, molIndex); comp->BuildNew(newMol, molIndex); - //Advance along edges, building as we go - //Copy the edges of the node to fringe + // Advance along edges, building as we go + // Copy the edges of the node to fringe fringe = nodes[current].edges; - //Advance along edges, building as we go - while(!fringe.empty()) { - //Randomly pick one of the edges connected to node + // Advance along edges, building as we go + while (!fringe.empty()) { + // Randomly pick one of the edges connected to node uint pick = data.prng.randIntExc(fringe.size()); - DCComponent* comp = fringe[pick].component; - //Call DCLinkedHedron and build all Atoms connected to selected edge + DCComponent *comp = fringe[pick].component; + // Call DCLinkedHedron and build all Atoms connected to selected edge comp->PrepareNew(newMol, molIndex); comp->BuildNew(newMol, molIndex); - //Travel to new node, remove traversed edge - //Current node is the edge that we picked + // Travel to new node, remove traversed edge + // Current node is the edge that we picked current = fringe[pick].destination; - //Remove the edge that we visited + // Remove the edge that we visited fringe[pick] = fringe.back(); fringe.pop_back(); - //Visiting the node + // Visiting the node visited[current] = true; - //Add edges to unvisited nodes - for(uint i = 0; i < nodes[current].edges.size(); ++i) { - Edge& e = nodes[current].edges[i]; - if(!visited[e.destination]) { + // Add edges to unvisited nodes + for (uint i = 0; i < nodes[current].edges.size(); ++i) { + Edge &e = nodes[current].edges[i]; + if (!visited[e.destination]) { fringe.push_back(e); } } } } -void DCGraph::BuildGrowOld(TrialMol& oldMol, uint molIndex) -{ +void DCGraph::BuildGrowOld(TrialMol &oldMol, uint molIndex) { visited.assign(nodes.size(), false); - //Use backbone atom to start the node + // Use backbone atom to start the node int current = -1; - for(int i = 0; i < (int) nodes.size(); i++) { - if(nodes[i].atomIndex == oldMol.GetAtomBB(0)) { + for (int i = 0; i < (int)nodes.size(); i++) { + if (nodes[i].atomIndex == oldMol.GetAtomBB(0)) { current = i; break; } } - if(current == -1) { - std::cout << "Error: In MEMC-3 move, atom " << oldMol.GetKind().atomNames[oldMol.GetAtomBB(0)] << - " in " << oldMol.GetKind().name << " must be a node.\n"; + if (current == -1) { + std::cout << "Error: In MEMC-3 move, atom " + << oldMol.GetKind().atomNames[oldMol.GetAtomBB(0)] << " in " + << oldMol.GetKind().name << " must be a node.\n"; std::cout << " This atom must be bounded to two or more atoms! \n"; exit(1); } - //Visiting the node + // Visiting the node visited[current] = true; - DCComponent* comp = nodes[current].starting; - //Call DCFreeHedron to build all Atoms connected to the node + DCComponent *comp = nodes[current].starting; + // Call DCFreeHedron to build all Atoms connected to the node comp->PrepareOld(oldMol, molIndex); comp->BuildOld(oldMol, molIndex); - //Advance along edges, building as we go - //Copy the edges of the node to fringe + // Advance along edges, building as we go + // Copy the edges of the node to fringe fringe = nodes[current].edges; - //Advance along edges, building as we go - while(!fringe.empty()) { - //Randomly pick one of the edges connected to node + // Advance along edges, building as we go + while (!fringe.empty()) { + // Randomly pick one of the edges connected to node uint pick = data.prng.randIntExc(fringe.size()); - DCComponent* comp = fringe[pick].component; - //Call DCLinkedHedron and build all Atoms connected to selected edge + DCComponent *comp = fringe[pick].component; + // Call DCLinkedHedron and build all Atoms connected to selected edge comp->PrepareOld(oldMol, molIndex); comp->BuildOld(oldMol, molIndex); - //Travel to new node, remove traversed edge - //Current node is the edge that we picked + // Travel to new node, remove traversed edge + // Current node is the edge that we picked current = fringe[pick].destination; - //Remove the edge that we visited + // Remove the edge that we visited fringe[pick] = fringe.back(); fringe.pop_back(); - //Visiting the node + // Visiting the node visited[current] = true; - //Add edges to unvisited nodes - for(uint i = 0; i < nodes[current].edges.size(); ++i) { - Edge& e = nodes[current].edges[i]; - if(!visited[e.destination]) { + // Add edges to unvisited nodes + for (uint i = 0; i < nodes[current].edges.size(); ++i) { + Edge &e = nodes[current].edges[i]; + if (!visited[e.destination]) { fringe.push_back(e); } } } } - -void DCGraph::BuildGrowNew(TrialMol& newMol, uint molIndex) -{ +void DCGraph::BuildGrowNew(TrialMol &newMol, uint molIndex) { visited.assign(nodes.size(), false); - //Use backbone atom to start the node + // Use backbone atom to start the node int current = -1; - for(int i = 0; i < (int) nodes.size(); i++) { - if(nodes[i].atomIndex == newMol.GetAtomBB(0)) { + for (int i = 0; i < (int)nodes.size(); i++) { + if (nodes[i].atomIndex == newMol.GetAtomBB(0)) { current = i; break; } } - if(current == -1) { - std::cout << "Error: In MEMC-3 move, atom " << newMol.GetKind().atomNames[newMol.GetAtomBB(0)] << - " in " << newMol.GetKind().name << " must be a node.\n"; + if (current == -1) { + std::cout << "Error: In MEMC-3 move, atom " + << newMol.GetKind().atomNames[newMol.GetAtomBB(0)] << " in " + << newMol.GetKind().name << " must be a node.\n"; std::cout << " This atom must be bounded to two or more atoms! \n"; exit(1); } - //Visiting the node + // Visiting the node visited[current] = true; - DCComponent* comp = nodes[current].starting; - //Call DCFreeHedron to build all Atoms connected to the node + DCComponent *comp = nodes[current].starting; + // Call DCFreeHedron to build all Atoms connected to the node comp->PrepareNew(newMol, molIndex); comp->BuildNew(newMol, molIndex); - //Advance along edges, building as we go - //Copy the edges of the node to fringe + // Advance along edges, building as we go + // Copy the edges of the node to fringe fringe = nodes[current].edges; - //Advance along edges, building as we go - while(!fringe.empty()) { - //Randomly pick one of the edges connected to node + // Advance along edges, building as we go + while (!fringe.empty()) { + // Randomly pick one of the edges connected to node uint pick = data.prng.randIntExc(fringe.size()); - DCComponent* comp = fringe[pick].component; - //Call DCLinkedHedron and build all Atoms connected to selected edge + DCComponent *comp = fringe[pick].component; + // Call DCLinkedHedron and build all Atoms connected to selected edge comp->PrepareNew(newMol, molIndex); comp->BuildNew(newMol, molIndex); - //Travel to new node, remove traversed edge - //Current node is the edge that we picked + // Travel to new node, remove traversed edge + // Current node is the edge that we picked current = fringe[pick].destination; - //Remove the edge that we visited + // Remove the edge that we visited fringe[pick] = fringe.back(); fringe.pop_back(); - //Visiting the node + // Visiting the node visited[current] = true; - //Add edges to unvisited nodes - for(uint i = 0; i < nodes[current].edges.size(); ++i) { - Edge& e = nodes[current].edges[i]; - if(!visited[e.destination]) { + // Add edges to unvisited nodes + for (uint i = 0; i < nodes[current].edges.size(); ++i) { + Edge &e = nodes[current].edges[i]; + if (!visited[e.destination]) { fringe.push_back(e); } } } } -void DCGraph::BuildGrowInCav(TrialMol& oldMol, TrialMol& newMol, uint molIndex) -{ +void DCGraph::BuildGrowInCav(TrialMol &oldMol, TrialMol &newMol, + uint molIndex) { visited.assign(nodes.size(), false); - //Get the seedIndex + // Get the seedIndex int sIndex; if (newMol.HasCav()) { sIndex = newMol.GetGrowingAtomIndex(); } else if (oldMol.HasCav()) { sIndex = oldMol.GetGrowingAtomIndex(); } else { - std::cout << "Error: Calling BuildGrowInCav, but there is no cavity" << - " defined for newMol and oldMol.\n"; + std::cout << "Error: Calling BuildGrowInCav, but there is no cavity" + << " defined for newMol and oldMol.\n"; exit(EXIT_FAILURE); } - //Use backbone atom to start the node + // Use backbone atom to start the node int current = -1; - for(int i = 0; i < (int) nodes.size(); i++) { - if((int) nodes[i].atomIndex == sIndex) { + for (int i = 0; i < (int)nodes.size(); i++) { + if ((int)nodes[i].atomIndex == sIndex) { current = i; break; } } - if(current == -1) { - std::cout << "Error: In TargetedSwap or IntraTargetedSwap move, atom " - << newMol.GetKind().atomNames[sIndex] << - " in " << newMol.GetKind().name << " must be a node.\n"; + if (current == -1) { + std::cout << "Error: In TargetedSwap or IntraTargetedSwap move, atom " + << newMol.GetKind().atomNames[sIndex] << " in " + << newMol.GetKind().name << " must be a node.\n"; std::cout << " This atom must be bounded to two or more atoms! \n"; exit(1); } - //Visiting the node + // Visiting the node visited[current] = true; - DCComponent* comp = nodes[current].starting; - //Call DCFreeHedron to build all Atoms connected to the node + DCComponent *comp = nodes[current].starting; + // Call DCFreeHedron to build all Atoms connected to the node comp->PrepareNew(newMol, molIndex); comp->BuildNew(newMol, molIndex); comp->PrepareOld(oldMol, molIndex); comp->BuildOld(oldMol, molIndex); - //Advance along edges, building as we go + // Advance along edges, building as we go BuildEdges(oldMol, newMol, molIndex, current); } -DCGraph::~DCGraph() -{ +DCGraph::~DCGraph() { delete idExchange; - for(uint v = 0; v < nodes.size(); ++v) { - Node& node = nodes[v]; + for (uint v = 0; v < nodes.size(); ++v) { + Node &node = nodes[v]; delete node.starting; delete node.restarting; - for(uint e = 0; e < node.edges.size(); ++ e) { + for (uint e = 0; e < node.edges.size(); ++e) { delete node.edges[e].component; } } - for(uint i = 0; i < shaftNodes.size(); i++) { + for (uint i = 0; i < shaftNodes.size(); i++) { delete shaftNodes[i]; } } - -} +} // namespace cbmc diff --git a/src/cbmc/DCGraph.h b/src/cbmc/DCGraph.h index b3881f935..ad24394e0 100644 --- a/src/cbmc/DCGraph.h +++ b/src/cbmc/DCGraph.h @@ -1,73 +1,71 @@ -/******************************************************************************* -GPU OPTIMIZED MONTE CARLO (GOMC) 2.70 -Copyright (C) 2018 GOMC Group -A copy of the GNU General Public License can be found in the COPYRIGHT.txt -along with this program, also can be found at . -********************************************************************************/ +/****************************************************************************** +GPU OPTIMIZED MONTE CARLO (GOMC) Copyright (C) GOMC Group +A copy of the MIT License can be found in License.txt with this program or at +. +******************************************************************************/ #ifndef DCGRAPH_H #define DCGRAPH_H +#include +#include + #include "CBMC.h" #include "DCComponent.h" #include "DCData.h" #include "MolSetup.h" -#include "Setup.h" #include "MoleculeKind.h" -#include -#include +#include "Setup.h" /*CBMC graph of a branched/cyclic molecule -* The Decoupled/Coupled CBMC algorithm is represented by -* traversing a spanning tree of the graph. -*/ + * The Decoupled/Coupled CBMC algorithm is represented by + * traversing a spanning tree of the graph. + */ -namespace cbmc -{ +namespace cbmc { class DCComponent; -class DCGraph : public CBMC -{ +class DCGraph : public CBMC { public: - DCGraph(System& sys, const Forcefield& ff, - const MoleculeKind& kind, const Setup& set); + DCGraph(System &sys, const Forcefield &ff, const MoleculeKind &kind, + const Setup &set); - void Build(TrialMol& oldMol, TrialMol& newMol, uint molIndex); - void Regrowth(TrialMol& oldMol, TrialMol& newMol, uint molIndex); - void CrankShaft(TrialMol& oldMol, TrialMol& newMol, uint molIndex); - void BuildEdges(TrialMol& oldMol, TrialMol& newMol, uint molIndex, + void Build(TrialMol &oldMol, TrialMol &newMol, uint molIndex); + void Regrowth(TrialMol &oldMol, TrialMol &newMol, uint molIndex); + void CrankShaft(TrialMol &oldMol, TrialMol &newMol, uint molIndex); + void BuildEdges(TrialMol &oldMol, TrialMol &newMol, uint molIndex, const uint current); - //used in MEMC moves - void BuildIDNew(TrialMol& newMol, uint molIndex); - void BuildIDOld(TrialMol& oldMol, uint molIndex); - void BuildNew(TrialMol& newMol, uint molIndex); - void BuildOld(TrialMol& oldMol, uint molIndex); - void BuildGrowNew(TrialMol& newMol, uint molIndex); - void BuildGrowOld(TrialMol& oldMol, uint molIndex); + // used in MEMC moves + void BuildIDNew(TrialMol &newMol, uint molIndex); + void BuildIDOld(TrialMol &oldMol, uint molIndex); + void BuildNew(TrialMol &newMol, uint molIndex); + void BuildOld(TrialMol &oldMol, uint molIndex); + void BuildGrowNew(TrialMol &newMol, uint molIndex); + void BuildGrowOld(TrialMol &oldMol, uint molIndex); // used in TargetedSwap - void BuildGrowInCav(TrialMol& oldMol, TrialMol& newMol, uint molIndex); + void BuildGrowInCav(TrialMol &oldMol, TrialMol &newMol, uint molIndex); ~DCGraph(); private: - //Find the two nodes that are forming dihedral or angle and initialize it. - void InitCrankShaft(const mol_setup::MolKind& kind); - //Store edge's atom that are connected to node and has more than 1 bond - //Each edge is a node as well + // Find the two nodes that are forming dihedral or angle and initialize it. + void InitCrankShaft(const mol_setup::MolKind &kind); + // Store edge's atom that are connected to node and has more than 1 bond + // Each edge is a node as well struct Edge { - int destination; //destination is partner node index. - DCComponent* component; - Edge(uint d, DCComponent* c) : destination(d), component(c) {} + int destination; // destination is partner node index. + DCComponent *component; + Edge(uint d, DCComponent *c) : destination(d), component(c) {} }; - //Store the branching atom and all Atoms that are connected to this - //branching atom + // Store the branching atom and all Atoms that are connected to this + // branching atom struct Node { uint atomIndex; - //starting will be initialized with DCFreeHedron using random loc + // starting will be initialized with DCFreeHedron using random loc DCComponent *starting; - //starting will be initialized with DCFreeHedronSeed, using specify seed + // starting will be initialized with DCFreeHedronSeed, using specify seed DCComponent *restarting; - //all the atom that are connected to this node and has more than 1 bond - //will be in edges and initialized with DCLinkedHedron + // all the atom that are connected to this node and has more than 1 bond + // will be in edges and initialized with DCLinkedHedron std::vector edges; std::vector partnerIndex; }; @@ -78,10 +76,9 @@ class DCGraph : public CBMC std::vector nodes; std::vector fringe, currFringe; std::vector visited; - std::vector shaftNodes; + std::vector shaftNodes; XYZArray coords; }; -} - +} // namespace cbmc -#endif +#endif /*DCGRAPH_H*/ diff --git a/src/cbmc/DCHedron.cpp b/src/cbmc/DCHedron.cpp index 3f4064819..5aa925edf 100644 --- a/src/cbmc/DCHedron.cpp +++ b/src/cbmc/DCHedron.cpp @@ -1,52 +1,43 @@ -/******************************************************************************* -GPU OPTIMIZED MONTE CARLO (GOMC) 2.70 -Copyright (C) 2018 GOMC Group -A copy of the GNU General Public License can be found in the COPYRIGHT.txt -along with this program, also can be found at . -********************************************************************************/ -#define _USE_MATH_DEFINES -#include +/****************************************************************************** +GPU OPTIMIZED MONTE CARLO (GOMC) Copyright (C) GOMC Group +A copy of the MIT License can be found in License.txt with this program or at +. +******************************************************************************/ #include "DCHedron.h" -#include "TrialMol.h" + +#include +#include + #include "DCData.h" -#include "MolSetup.h" #include "Forcefield.h" -#include "PRNG.h" +#include "MolSetup.h" #include "NumLib.h" -#include -#include +#include "PRNG.h" +#include "TrialMol.h" -namespace -{ -//Wish I could use lambdas.. +namespace { +// Wish I could use lambdas.. struct FindA1 { - FindA1(uint x) : x(x) {}; - bool operator()(const mol_setup::Bond& b) - { - return (b.a1 == x); - } + FindA1(uint x) : x(x){}; + bool operator()(const mol_setup::Bond &b) { return (b.a1 == x); } uint x; }; struct FindAngle { FindAngle(uint x, uint y) : x(x), y(y) {} uint x, y; - bool operator()(const mol_setup::Angle& a) - { + bool operator()(const mol_setup::Angle &a) { return (a.a0 == x && a.a2 == y) || (a.a0 == y && a.a2 == x); } }; -} - -namespace cbmc -{ +} // namespace +namespace cbmc { -DCHedron::DCHedron(DCData* data, const mol_setup::MolKind& kind, - uint focus, uint prev) - : data(data), focus(focus), prev(prev) -{ +DCHedron::DCHedron(DCData *data, const mol_setup::MolKind &kind, uint focus, + uint prev) + : data(data), focus(focus), prev(prev) { using namespace mol_setup; std::vector onFocus = AtomBonds(kind, focus); onFocus.erase(remove_if(onFocus.begin(), onFocus.end(), FindA1(prev)), @@ -60,8 +51,8 @@ DCHedron::DCHedron(DCData* data, const mol_setup::MolKind& kind, std::vector angles = AtomMidAngles(kind, focus); for (uint i = 0; i < nBonds; ++i) { typedef std::vector::const_iterator Aiter; - Aiter free = find_if(angles.begin(), angles.end(), - FindAngle(prev, bonded[i])); + Aiter free = + find_if(angles.begin(), angles.end(), FindAngle(prev, bonded[i])); assert(free != angles.end()); angleKinds[i][i] = free->kind; @@ -76,120 +67,115 @@ DCHedron::DCHedron(DCData* data, const mol_setup::MolKind& kind, phi[0] = 0.0; phiWeight[0] = 1.0; - if(data->nAngleTrials < 1) { + if (data->nAngleTrials < 1) { std::cout << "Error: CBMC angle trials must be greater than 0.\n"; exit(EXIT_FAILURE); } } -void DCHedron::SetBondNew(double const *bondLen, double const &anchBond) -{ - for(uint i = 0; i < nBonds; ++i) { +void DCHedron::SetBondNew(double const *bondLen, double const &anchBond) { + for (uint i = 0; i < nBonds; ++i) { bondLength[i] = bondLen[i]; } anchorBond = anchBond; } -void DCHedron::SetBondOld(double const *bondLen, double const &anchBond) -{ - for(uint i = 0; i < nBonds; ++i) { +void DCHedron::SetBondOld(double const *bondLen, double const &anchBond) { + for (uint i = 0; i < nBonds; ++i) { bondLengthOld[i] = bondLen[i]; } anchorBondOld = anchBond; } -double DCHedron::GetWeight() -{ +double DCHedron::GetWeight() const { double result = 1; - for(uint i = 0; i < nBonds; ++i) { + for (uint i = 0; i < nBonds; ++i) { result *= thetaWeight[i]; result *= phiWeight[i]; } return result; } -//Randomly generate nTrials angles and save energy and weight -void DCHedron::GenerateAnglesNew(TrialMol& newMol, uint molIndex, - uint kind, uint nTrials, uint bType) -{ - double* nonbonded_1_3 = data->nonbonded_1_3; +// Randomly generate nTrials angles and save energy and weight +void DCHedron::GenerateAnglesNew(TrialMol &newMol, uint molIndex, uint kind, + uint nTrials, uint bType) { + double *nonbonded_1_3 = data->nonbonded_1_3; double thetaFix; bool angleFix = false; std::fill_n(nonbonded_1_3, nTrials, 0.0); - if(data->ff.angles->AngleFixed(kind)) { + if (data->ff.angles->AngleFixed(kind)) { angleFix = true; thetaFix = data->ff.angles->Angle(kind); } - for (int i = 0; i < (int) nTrials; ++i) { - if(angleFix) + for (int i = 0; i < (int)nTrials; ++i) { + if (angleFix) data->angles[i] = thetaFix; else data->angles[i] = data->prng.rand(M_PI); } #ifdef _OPENMP - #pragma omp parallel for default(none) shared(bType, kind, molIndex, newMol, nonbonded_1_3, nTrials) +#pragma omp parallel for default(none) \ + shared(bType, kind, molIndex, newMol, nonbonded_1_3, nTrials) #endif - for (int i = 0; i < (int) nTrials; ++i) { + for (int i = 0; i < (int)nTrials; ++i) { data->angleEnergy[i] = data->ff.angles->Calc(kind, data->angles[i]); - double distSq = newMol.AngleDist(anchorBond, bondLength[bType], - data->angles[i]); + double distSq = + newMol.AngleDist(anchorBond, bondLength[bType], data->angles[i]); nonbonded_1_3[i] = - data->calc.IntraEnergy_1_3(distSq, prev, bonded[bType], molIndex); + data->calc.IntraEnergy_1_3(distSq, prev, bonded[bType], molIndex); - data->angleWeights[i] = exp((data->angleEnergy[i] + nonbonded_1_3[i]) - * -data->ff.beta); + data->angleWeights[i] = + exp((data->angleEnergy[i] + nonbonded_1_3[i]) * -data->ff.beta); } } -void DCHedron::GenerateAnglesOld(TrialMol& oldMol, uint molIndex, - uint kind, uint nTrials, uint bType) -{ - double* nonbonded_1_3 = data->nonbonded_1_3; +void DCHedron::GenerateAnglesOld(TrialMol &oldMol, uint molIndex, uint kind, + uint nTrials, uint bType) { + double *nonbonded_1_3 = data->nonbonded_1_3; double thetaFix; bool angleFix = false; std::fill_n(nonbonded_1_3, nTrials, 0.0); - if(data->ff.angles->AngleFixed(kind)) { + if (data->ff.angles->AngleFixed(kind)) { angleFix = true; thetaFix = data->ff.angles->Angle(kind); } - for (int i = 0; i < (int) nTrials; ++i) { - if(angleFix) + for (int i = 0; i < (int)nTrials; ++i) { + if (angleFix) data->angles[i] = thetaFix; else data->angles[i] = data->prng.rand(M_PI); } #ifdef _OPENMP - #pragma omp parallel for default(none) shared(bType, kind, molIndex, nonbonded_1_3, nTrials, oldMol) +#pragma omp parallel for default(none) \ + shared(bType, kind, molIndex, nonbonded_1_3, nTrials, oldMol) #endif - for (int i = 0; i < (int) nTrials; ++i) { + for (int i = 0; i < (int)nTrials; ++i) { data->angleEnergy[i] = data->ff.angles->Calc(kind, data->angles[i]); - double distSq = oldMol.AngleDist(anchorBondOld, bondLengthOld[bType], - data->angles[i]); + double distSq = + oldMol.AngleDist(anchorBondOld, bondLengthOld[bType], data->angles[i]); nonbonded_1_3[i] = - data->calc.IntraEnergy_1_3(distSq, prev, bonded[bType], molIndex); + data->calc.IntraEnergy_1_3(distSq, prev, bonded[bType], molIndex); - data->angleWeights[i] = exp((data->angleEnergy[i] + nonbonded_1_3[i]) - * -data->ff.beta); + data->angleWeights[i] = + exp((data->angleEnergy[i] + nonbonded_1_3[i]) * -data->ff.beta); } } -void DCHedron::FreeAnglesNew(TrialMol& newMol, uint molIndex, uint nTrials) -{ +void DCHedron::FreeAnglesNew(TrialMol &newMol, uint molIndex, uint nTrials) { for (uint i = 0; i < nBonds; ++i) { GenerateAnglesNew(newMol, molIndex, angleKinds[i][i], nTrials, i); - double stepWeight = std::accumulate(data->angleWeights, - data->angleWeights + nTrials, - 0.0); - uint winner = data->prng.PickWeighted(data->angleWeights, - nTrials, stepWeight); + double stepWeight = + std::accumulate(data->angleWeights, data->angleWeights + nTrials, 0.0); + uint winner = + data->prng.PickWeighted(data->angleWeights, nTrials, stepWeight); theta[i] = data->angles[winner]; bendEnergy += data->angleEnergy[winner]; oneThree += data->nonbonded_1_3[winner]; @@ -197,45 +183,38 @@ void DCHedron::FreeAnglesNew(TrialMol& newMol, uint molIndex, uint nTrials) } } -void DCHedron::FreeAnglesOld(TrialMol& oldMol, uint molIndex, uint nTrials) -{ +void DCHedron::FreeAnglesOld(TrialMol &oldMol, uint molIndex, uint nTrials) { for (uint i = 0; i < nBonds; ++i) { GenerateAnglesOld(oldMol, molIndex, angleKinds[i][i], nTrials, i); - double stepWeight = std::accumulate(data->angleWeights, - data->angleWeights + nTrials, - 0.0); + double stepWeight = + std::accumulate(data->angleWeights, data->angleWeights + nTrials, 0.0); thetaWeight[i] = stepWeight; } } -void DCHedron::PrepareNew(TrialMol& newMol, uint molIndex) -{ +void DCHedron::PrepareNew(TrialMol &newMol, uint molIndex) { bendEnergy = 0.0; oneThree = 0.0; FreeAnglesNew(newMol, molIndex, data->nAngleTrials); ConstrainedAngles(newMol, molIndex, data->nAngleTrials); } -void DCHedron::PrepareOld(TrialMol& oldMol, uint molIndex) -{ +void DCHedron::PrepareOld(TrialMol &oldMol, uint molIndex) { oneThree = 0.0; bendEnergy = 0.0; FreeAnglesOld(oldMol, molIndex, data->nAngleTrials - 1); } - -void DCHedron::IncorporateOld(TrialMol& oldMol, uint molIndex) -{ +void DCHedron::IncorporateOld(TrialMol &oldMol, uint molIndex) { bendEnergy = 0.0; oneThree = 0.0; - const Forcefield& ff = data->ff; + const Forcefield &ff = data->ff; for (uint b = 0; b < nBonds; ++b) { - oldMol.OldThetaAndPhi(bonded[b], focus, theta[b], phi[b]); double thetaEnergy = data->ff.angles->Calc(angleKinds[b][b], theta[b]); double distSq = oldMol.OldDistSq(prev, bonded[b]); double nonbondedEn = - data->calc.IntraEnergy_1_3(distSq, prev, bonded[b], molIndex); + data->calc.IntraEnergy_1_3(distSq, prev, bonded[b], molIndex); thetaWeight[b] += exp(-1 * data->ff.beta * (thetaEnergy + nonbondedEn)); bendEnergy += thetaEnergy; @@ -248,15 +227,13 @@ void DCHedron::IncorporateOld(TrialMol& oldMol, uint molIndex) for (uint c = 0; c < b; ++c) { double cosTerm = cos(theta[b]) * cos(theta[c]); double sinTerm = sin(theta[b]) * sin(theta[c]); - double bfcTheta = acos(sinTerm * cos(phi[b] - phi[c]) + - cosTerm); + double bfcTheta = acos(sinTerm * cos(phi[b] - phi[c]) + cosTerm); double distSq = oldMol.OldDistSq(bonded[c], bonded[b]); - nonbondedEn += data->calc.IntraEnergy_1_3(distSq, bonded[c], - bonded[b], molIndex); + nonbondedEn += + data->calc.IntraEnergy_1_3(distSq, bonded[c], bonded[b], molIndex); phiEnergy += ff.angles->Calc(angleKinds[b][c], bfcTheta); - } phiWeight[b] = exp(-ff.beta * (phiEnergy + nonbondedEn)); bendEnergy += phiEnergy; @@ -265,24 +242,23 @@ void DCHedron::IncorporateOld(TrialMol& oldMol, uint molIndex) } } - -void DCHedron::ConstrainedAngles(TrialMol& newMol, uint molIndex, uint nTrials) -{ - double* angles = data->angles; - double* energies = data->angleEnergy; - double* weights = data->angleWeights; - double* nonbonded_1_3 = data->nonbonded_1_3; +void DCHedron::ConstrainedAngles(TrialMol &newMol, uint molIndex, + uint nTrials) { + double *angles = data->angles; + double *energies = data->angleEnergy; + double *weights = data->angleWeights; + double *nonbonded_1_3 = data->nonbonded_1_3; phi[0] = 0.0; for (uint b = 1; b < nBonds; ++b) { std::fill_n(energies, nTrials, 0.0); std::fill_n(nonbonded_1_3, nTrials, 0.0); - //pick "twist" angles + // pick "twist" angles for (uint i = 0; i < nTrials; ++i) { angles[i] = data->prng.rand(2.0 * M_PI); } - //modify the twist angle if it was fixed + // modify the twist angle if it was fixed for (uint c = 0; c < b; ++c) { double cosTerm = cos(theta[b]) * cos(theta[c]); double sinTerm = sin(theta[b]) * sin(theta[c]); @@ -290,44 +266,47 @@ void DCHedron::ConstrainedAngles(TrialMol& newMol, uint molIndex, uint nTrials) if (data->ff.angles->AngleFixed(angleKinds[b][c])) { double bfcTheta = data->ff.angles->Angle(angleKinds[b][c]); double var = (cos(bfcTheta) - cosTerm) / sinTerm; - //To fix the numerical problem for flat molecule + // To fix the numerical problem for flat molecule var = (var > 1.0 && var < 1.1 ? 1.0 : var); var = (var < -1.0 && var > -1.1 ? -1.0 : var); double ang = acos(var) + phi[c]; std::fill_n(angles, nTrials, ang); - if(std::isnan(ang)) { - //printf("Val: %2.10f, angle: %2.5f \n", var, ang); - std::cout << "Error: Cannot constrain fix angle for " << - newMol.GetKind().atomTypeNames[bonded[b]] << " " << - newMol.GetKind().atomTypeNames[focus] << " " << - newMol.GetKind().atomTypeNames[bonded[c]] << " !\n"; + if (std::isnan(ang)) { + // printf("Val: %2.10f, angle: %2.5f \n", var, ang); + std::cout << "Error: Cannot constrain fix angle for " + << newMol.GetKind().atomTypeNames[bonded[b]] << " " + << newMol.GetKind().atomTypeNames[focus] << " " + << newMol.GetKind().atomTypeNames[bonded[c]] << " !\n"; exit(EXIT_FAILURE); } } } - //compare to angles determined in previous iterations + // compare to angles determined in previous iterations for (uint c = 0; c < b; ++c) { double cosTerm = cos(theta[b]) * cos(theta[c]); double sinTerm = sin(theta[b]) * sin(theta[c]); for (uint i = 0; i < nTrials; ++i) { double bfcTheta = acos(sinTerm * cos(angles[i] - phi[c]) + cosTerm); - double distSq = newMol.AngleDist(bondLength[b], bondLength[c], bfcTheta); - double tempEn = data->calc.IntraEnergy_1_3(distSq, bonded[b], bonded[c], molIndex); + double distSq = + newMol.AngleDist(bondLength[b], bondLength[c], bfcTheta); + double tempEn = + data->calc.IntraEnergy_1_3(distSq, bonded[b], bonded[c], molIndex); nonbonded_1_3[i] += tempEn; energies[i] += data->ff.angles->Calc(angleKinds[b][c], bfcTheta); } } - //calculate weights from combined energy + // calculate weights from combined energy double stepWeight = 0.0; #ifdef _OPENMP - #pragma omp parallel for default(none) shared(energies, nonbonded_1_3, nTrials, weights) reduction(+:stepWeight) +#pragma omp parallel for default(none) \ + shared(energies, nonbonded_1_3, nTrials, weights) \ + reduction(+ : stepWeight) #endif - for (int i = 0; i < (int) nTrials; ++i) { - weights[i] = exp(-1 * data->ff.beta * (energies[i] + - nonbonded_1_3[i])); + for (int i = 0; i < (int)nTrials; ++i) { + weights[i] = exp(-1 * data->ff.beta * (energies[i] + nonbonded_1_3[i])); stepWeight += weights[i]; } @@ -339,23 +318,22 @@ void DCHedron::ConstrainedAngles(TrialMol& newMol, uint molIndex, uint nTrials) } } -//Calculate OldMol Bond Energy & -//Calculate phi weight for nTrials using actual theta of OldMol -void DCHedron::ConstrainedAnglesOld(uint nTrials, TrialMol& oldMol, - uint molIndex) -{ - double* angles = data->angles; +// Calculate OldMol Bond Energy & +// Calculate phi weight for nTrials using actual theta of OldMol +void DCHedron::ConstrainedAnglesOld(uint nTrials, TrialMol &oldMol, + uint molIndex) { + double *angles = data->angles; IncorporateOld(oldMol, molIndex); for (uint b = 1; b < nBonds; ++b) { double stepWeight = 0.0; - //pick "twist" angles + // pick "twist" angles for (uint i = 0; i < nTrials; ++i) { - angles[i] = data->prng.rand(2.0 * M_PI); + angles[i] = data->prng.rand(2.0 * M_PI); } - //modify the twist angle if it was fixed + // modify the twist angle if it was fixed for (uint c = 0; c < b; ++c) { double cosTerm = cos(theta[b]) * cos(theta[c]); double sinTerm = sin(theta[b]) * sin(theta[c]); @@ -363,17 +341,17 @@ void DCHedron::ConstrainedAnglesOld(uint nTrials, TrialMol& oldMol, if (data->ff.angles->AngleFixed(angleKinds[b][c])) { double bfcTheta = data->ff.angles->Angle(angleKinds[b][c]); double var = (cos(bfcTheta) - cosTerm) / sinTerm; - //To fix the numerical problem for flat molecule + // To fix the numerical problem for flat molecule var = (var > 1.0 && var < 1.1 ? 1.0 : var); var = (var < -1.0 && var > -1.1 ? -1.0 : var); double ang = acos(var) + phi[c]; std::fill_n(angles, nTrials, ang); - if(std::isnan(ang)) { - //printf("Val: %2.10f, angle: %2.5f \n", var, ang); - std::cout << "Error: Cannot constrain fix angle for " << - oldMol.GetKind().atomTypeNames[bonded[b]] << " " << - oldMol.GetKind().atomTypeNames[focus] << " " << - oldMol.GetKind().atomTypeNames[bonded[c]] << " !\n"; + if (std::isnan(ang)) { + // printf("Val: %2.10f, angle: %2.5f \n", var, ang); + std::cout << "Error: Cannot constrain fix angle for " + << oldMol.GetKind().atomTypeNames[bonded[b]] << " " + << oldMol.GetKind().atomTypeNames[focus] << " " + << oldMol.GetKind().atomTypeNames[bonded[c]] << " !\n"; exit(EXIT_FAILURE); } } @@ -382,22 +360,24 @@ void DCHedron::ConstrainedAnglesOld(uint nTrials, TrialMol& oldMol, for (uint i = 0; i < nTrials; ++i) { double energies = 0.0; double nonbondedEng = 0.0; - //compare to angles determined in previous iterations + // compare to angles determined in previous iterations for (uint c = 0; c < b; ++c) { double cosTerm = cos(theta[b]) * cos(theta[c]); double sinTerm = sin(theta[b]) * sin(theta[c]); double bfcTheta = acos(sinTerm * cos(angles[i] - phi[c]) + cosTerm); - double distSq = oldMol.AngleDist(bondLengthOld[b], bondLengthOld[c], bfcTheta); - nonbondedEng += data->calc.IntraEnergy_1_3(distSq, bonded[b], bonded[c], molIndex); + double distSq = + oldMol.AngleDist(bondLengthOld[b], bondLengthOld[c], bfcTheta); + nonbondedEng += + data->calc.IntraEnergy_1_3(distSq, bonded[b], bonded[c], molIndex); energies += data->ff.angles->Calc(angleKinds[b][c], bfcTheta); } - //calculate weights from combined energy + // calculate weights from combined energy double weights = exp(-1 * data->ff.beta * (energies + nonbondedEng)); stepWeight += weights; } phiWeight[b] += stepWeight; } } -} +} // namespace cbmc diff --git a/src/cbmc/DCHedron.h b/src/cbmc/DCHedron.h index 87f0bd642..ebed0f30e 100644 --- a/src/cbmc/DCHedron.h +++ b/src/cbmc/DCHedron.h @@ -1,92 +1,62 @@ -/******************************************************************************* -GPU OPTIMIZED MONTE CARLO (GOMC) 2.70 -Copyright (C) 2018 GOMC Group -A copy of the GNU General Public License can be found in the COPYRIGHT.txt -along with this program, also can be found at . -********************************************************************************/ +/****************************************************************************** +GPU OPTIMIZED MONTE CARLO (GOMC) Copyright (C) GOMC Group +A copy of the MIT License can be found in License.txt with this program or at +. +******************************************************************************/ #ifndef DCHEDRON_H #define DCHEDRON_H -#include "DCComponent.h" #include "CBMC.h" +#include "DCComponent.h" -namespace mol_setup -{ +namespace mol_setup { class MolKind; } -namespace cbmc -{ +namespace cbmc { class DCData; -class DCHedron -{ +class DCHedron { public: - DCHedron(DCData* data, const mol_setup::MolKind& kind, - uint focus, uint prev); - void PrepareNew(TrialMol& newMol, uint molIndex); - void PrepareOld(TrialMol& oldMol, uint molIndex); - void IncorporateOld(TrialMol& oldMol, uint molIndex); - void ConstrainedAnglesOld(uint nTrials, TrialMol& oldMol, uint molIndex); + DCHedron(DCData *data, const mol_setup::MolKind &kind, uint focus, uint prev); + void PrepareNew(TrialMol &newMol, uint molIndex); + void PrepareOld(TrialMol &oldMol, uint molIndex); + void IncorporateOld(TrialMol &oldMol, uint molIndex); + void ConstrainedAnglesOld(uint nTrials, TrialMol &oldMol, uint molIndex); void SetBondNew(double const *bondLen, double const &anchBond); void SetBondOld(double const *bondLen, double const &anchBond); - uint Bonded(uint i) const - { - return bonded[i]; - } - double Theta(uint i) const - { - return theta[i]; - } - double Phi(uint i) const - { - return phi[i]; - } - double GetWeight(); - double GetEnergy() - { - return bendEnergy; - } - double GetNonBondedEn() - { - return oneThree; - } - uint NumBond() - { - return nBonds; - } - uint Focus() - { - return focus; - } - uint Prev() - { - return prev; - } + uint Bonded(uint i) const { return bonded[i]; } + double Theta(uint i) const { return theta[i]; } + double Phi(uint i) const { return phi[i]; } + double GetWeight() const; + double GetEnergy() const { return bendEnergy; } + double GetNonBondedEn() const { return oneThree; } + uint NumBond() const { return nBonds; } + uint Focus() const { return focus; } + uint Prev() const { return prev; } - //need to go to private + // need to go to private uint bonded[MAX_BONDS]; - private: - void GenerateAnglesNew(TrialMol& newMol, uint molIndex, uint kind, + void GenerateAnglesNew(TrialMol &newMol, uint molIndex, uint kind, uint nTrials, uint bType); - void GenerateAnglesOld(TrialMol& oldMol, uint molIndex, uint kind, + void GenerateAnglesOld(TrialMol &oldMol, uint molIndex, uint kind, uint nTrials, uint bType); - void FreeAnglesNew(TrialMol& newMol, uint molIndex, uint nTrials); - void FreeAnglesOld(TrialMol& oldMol, uint molIndex, uint nTrials); - void ConstrainedAngles(TrialMol& newMol, uint molIndex, uint nTrials); + void FreeAnglesNew(TrialMol &newMol, uint molIndex, uint nTrials); + void FreeAnglesOld(TrialMol &oldMol, uint molIndex, uint nTrials); + void ConstrainedAngles(TrialMol &newMol, uint molIndex, uint nTrials); - DCData* data; + DCData *data; uint focus, prev; uint nBonds; - //atoms bonded to focus, being build + // atoms bonded to focus, being build - //bond length of atom bonded to focus + // bond length of atom bonded to focus double bondLength[MAX_BONDS]; double bondLengthOld[MAX_BONDS]; - //angleKinds[i][j] = kind between bonded[i] and bonded[j] - //except angleKinds[i][i] = kind between bonded[i] and prev + // angleKinds[i][j] = kind between bonded[i] and bonded[j] + // except angleKinds[i][i] = kind between bonded[i] and prev uint angleKinds[MAX_BONDS][MAX_BONDS]; double theta[MAX_BONDS]; double thetaWeight[MAX_BONDS]; @@ -95,6 +65,6 @@ class DCHedron double bendEnergy, oneThree; double anchorBond, anchorBondOld; }; -} +} // namespace cbmc -#endif +#endif /*DCHEDRON_H*/ diff --git a/src/cbmc/DCHedronCycle.cpp b/src/cbmc/DCHedronCycle.cpp index 95b0f4e98..f3bbfdc9d 100644 --- a/src/cbmc/DCHedronCycle.cpp +++ b/src/cbmc/DCHedronCycle.cpp @@ -1,67 +1,60 @@ -/******************************************************************************* -GPU OPTIMIZED MONTE CARLO (GOMC) 2.70 -Copyright (C) 2018 GOMC Group -A copy of the GNU General Public License can be found in the COPYRIGHT.txt -along with this program, also can be found at . -********************************************************************************/ -#define _USE_MATH_DEFINES -#include +/****************************************************************************** +GPU OPTIMIZED MONTE CARLO (GOMC) Copyright (C) GOMC Group +A copy of the MIT License can be found in License.txt with this program or at +. +******************************************************************************/ #include "DCHedronCycle.h" -#include "TrialMol.h" + +#include +#include + #include "DCData.h" -#include "MolSetup.h" #include "Forcefield.h" -#include "PRNG.h" -#include "NumLib.h" #include "Geometry.h" -#include -#include +#include "MolSetup.h" +#include "NumLib.h" +#include "PRNG.h" +#include "TrialMol.h" -namespace -{ -//Wish I could use lambdas.. +namespace { +// Wish I could use lambdas.. struct FindA1 { - FindA1(uint x) : x(x) {}; - bool operator()(const mol_setup::Bond& b) - { - return (b.a1 == x); - } + FindA1(uint x) : x(x){}; + bool operator()(const mol_setup::Bond &b) { return (b.a1 == x); } uint x; }; struct FindAngle { FindAngle(uint x, uint y) : x(x), y(y) {} uint x, y; - bool operator()(const mol_setup::Angle& a) - { + bool operator()(const mol_setup::Angle &a) { return (a.a0 == x && a.a2 == y) || (a.a0 == y && a.a2 == x); } }; -//Check to see if angle a is in the ring or not -bool IsInRing(const std::vector &cycAtoms, const mol_setup::Angle& a) -{ +// Check to see if angle a is in the ring or not +bool IsInRing(const std::vector &cycAtoms, const mol_setup::Angle &a) { bool res = true; - if(std::find(cycAtoms.begin(), cycAtoms.end(), a.a0) == cycAtoms.end()) { + if (std::find(cycAtoms.begin(), cycAtoms.end(), a.a0) == cycAtoms.end()) { res = false; - } else if(std::find(cycAtoms.begin(), cycAtoms.end(), a.a1) == cycAtoms.end()) { + } else if (std::find(cycAtoms.begin(), cycAtoms.end(), a.a1) == + cycAtoms.end()) { res = false; - } else if(std::find(cycAtoms.begin(), cycAtoms.end(), a.a2) == cycAtoms.end()) { + } else if (std::find(cycAtoms.begin(), cycAtoms.end(), a.a2) == + cycAtoms.end()) { res = false; } return res; } -} - -namespace cbmc -{ +} // namespace +namespace cbmc { -DCHedronCycle::DCHedronCycle(DCData* data, const mol_setup::MolKind& kind, - const std::vector &cycAtoms, uint focus, uint prev) - : data(data), focus(focus), prev(prev) -{ +DCHedronCycle::DCHedronCycle(DCData *data, const mol_setup::MolKind &kind, + const std::vector &cycAtoms, uint focus, + uint prev) + : data(data), focus(focus), prev(prev) { using namespace mol_setup; std::vector onFocus = AtomBonds(kind, focus); onFocus.erase(remove_if(onFocus.begin(), onFocus.end(), FindA1(prev)), @@ -77,16 +70,16 @@ DCHedronCycle::DCHedronCycle(DCData* data, const mol_setup::MolKind& kind, for (uint a = 0; a < angles.size(); a++) { sumAngle += data->ff.angles->Angle(angles[a].kind); } - //If sum of angles (sumAngle +/- 10) ~ 2*pi = 6.283, it means they are in a plane - //To avoid geometric conflict for flexible angle, we consider it fixed and - //let crankshaft sample it. 0.1745 ~= 10 degree tolerance + // If sum of angles (sumAngle +/- 10) ~ 2*pi = 6.283, it means they are in a + // plane To avoid geometric conflict for flexible angle, we consider it fixed + // and let crankshaft sample it. 0.1745 ~= 10 degree tolerance bool angleInPlane = (std::abs(2.0 * M_PI - sumAngle) < 0.1745); bool constrainAngInRing = false; for (uint i = 0; i < nBonds; ++i) { typedef std::vector::const_iterator Aiter; - Aiter free = find_if(angles.begin(), angles.end(), - FindAngle(prev, bonded[i])); + Aiter free = + find_if(angles.begin(), angles.end(), FindAngle(prev, bonded[i])); assert(free != angles.end()); angleKinds[i][i] = free->kind; angleInRing[i][i] = IsInRing(cycAtoms, *free); @@ -102,9 +95,10 @@ DCHedronCycle::DCHedronCycle(DCData* data, const mol_setup::MolKind& kind, } } - //If one of the constrained angles belongs to a ring and the angle forms a plane + // If one of the constrained angles belongs to a ring and the angle forms a + // plane // we fix the free and constrained angles - if(constrainAngInRing && angleInPlane) { + if (constrainAngInRing && angleInPlane) { for (uint i = 0; i < nBonds; ++i) { angleInRing[i][i] = true; for (uint j = i + 1; j < nBonds; ++j) { @@ -117,142 +111,139 @@ DCHedronCycle::DCHedronCycle(DCData* data, const mol_setup::MolKind& kind, phi[0] = 0.0; phiWeight[0] = 1.0; - if(data->nAngleTrials < 1) { + if (data->nAngleTrials < 1) { std::cout << "Error: CBMC angle trials must be greater than 0.\n"; exit(EXIT_FAILURE); } } -void DCHedronCycle::SetBondNew(double const *bondLen, double const &anchBond) -{ - for(uint i = 0; i < nBonds; ++i) { +void DCHedronCycle::SetBondNew(double const *bondLen, double const &anchBond) { + for (uint i = 0; i < nBonds; ++i) { bondLength[i] = bondLen[i]; } anchorBond = anchBond; } -void DCHedronCycle::SetBondOld(double const *bondLen, double const &anchBond) -{ - for(uint i = 0; i < nBonds; ++i) { +void DCHedronCycle::SetBondOld(double const *bondLen, double const &anchBond) { + for (uint i = 0; i < nBonds; ++i) { bondLengthOld[i] = bondLen[i]; } anchorBondOld = anchBond; } -double DCHedronCycle::GetWeight() -{ +double DCHedronCycle::GetWeight() { double result = 1; - for(uint i = 0; i < nBonds; ++i) { + for (uint i = 0; i < nBonds; ++i) { result *= thetaWeight[i]; result *= phiWeight[i]; } return result; } -double DCHedronCycle::CalcTheta(TrialMol& mol, const uint a0, const uint a1, - const uint a2) -{ +double DCHedronCycle::CalcTheta(TrialMol &mol, const uint a0, const uint a1, + const uint a2) { double theta = 0.0; - if(mol.AtomExists(a0) && mol.AtomExists(a2)) { - //Calculate theta using tCoords + if (mol.AtomExists(a0) && mol.AtomExists(a2)) { + // Calculate theta using tCoords theta = mol.GetTheta(a0, a1, a2); } else { - //Calculate theta using bCoords + // Calculate theta using bCoords const XYZArray &coords = mol.GetBCoords(); - //Since data in bCoords in unwrap, no need to calc minImage + // Since data in bCoords in unwrap, no need to calc minImage theta = geom::Theta(coords.Difference(a0, a1), coords.Difference(a2, a1)); } return theta; } -//Randomly generate nTrials angles and save energy and weight -void DCHedronCycle::GenerateAnglesNew(TrialMol& newMol, uint molIndex, - uint kind, uint nTrials, uint bType) -{ - double* nonbonded_1_3 = data->nonbonded_1_3; +// Randomly generate nTrials angles and save energy and weight +void DCHedronCycle::GenerateAnglesNew(TrialMol &newMol, uint molIndex, + uint kind, uint nTrials, uint bType) { + double *nonbonded_1_3 = data->nonbonded_1_3; bool angleFix = data->ff.angles->AngleFixed(kind); std::fill_n(nonbonded_1_3, nTrials, 0.0); - //use backup coordinate to find theta and phi of the ring - if(angleInRing[bType][bType] || angleFix) { + // use backup coordinate to find theta and phi of the ring + if (angleInRing[bType][bType] || angleFix) { double th = CalcTheta(newMol, bonded[bType], focus, prev); std::fill_n(data->angles, nTrials, th); double en = data->ff.angles->Calc(kind, th); std::fill_n(data->angleEnergy, nTrials, en); double distSq = newMol.AngleDist(anchorBond, bondLength[bType], th); - double enNB = data->calc.IntraEnergy_1_3(distSq, prev, bonded[bType], molIndex); + double enNB = + data->calc.IntraEnergy_1_3(distSq, prev, bonded[bType], molIndex); std::fill_n(nonbonded_1_3, nTrials, enNB); double w = exp((en + enNB) * -data->ff.beta); std::fill_n(data->angleWeights, nTrials, w); return; } - for (int i = 0; i < (int) nTrials; ++i) { + for (int i = 0; i < (int)nTrials; ++i) { data->angles[i] = data->prng.rand(M_PI); } #ifdef _OPENMP - #pragma omp parallel for default(none) shared(bType, kind, molIndex, newMol, nonbonded_1_3, nTrials) +#pragma omp parallel for default(none) \ + shared(bType, kind, molIndex, newMol, nonbonded_1_3, nTrials) #endif - for (int i = 0; i < (int) nTrials; ++i) { + for (int i = 0; i < (int)nTrials; ++i) { data->angleEnergy[i] = data->ff.angles->Calc(kind, data->angles[i]); - double distSq = newMol.AngleDist(anchorBond, bondLength[bType], - data->angles[i]); + double distSq = + newMol.AngleDist(anchorBond, bondLength[bType], data->angles[i]); nonbonded_1_3[i] = - data->calc.IntraEnergy_1_3(distSq, prev, bonded[bType], molIndex); - data->angleWeights[i] = exp((data->angleEnergy[i] + nonbonded_1_3[i]) - * -data->ff.beta); + data->calc.IntraEnergy_1_3(distSq, prev, bonded[bType], molIndex); + data->angleWeights[i] = + exp((data->angleEnergy[i] + nonbonded_1_3[i]) * -data->ff.beta); } } -void DCHedronCycle::GenerateAnglesOld(TrialMol& oldMol, uint molIndex, - uint kind, uint nTrials, uint bType) -{ - double* nonbonded_1_3 = data->nonbonded_1_3; +void DCHedronCycle::GenerateAnglesOld(TrialMol &oldMol, uint molIndex, + uint kind, uint nTrials, uint bType) { + double *nonbonded_1_3 = data->nonbonded_1_3; bool angleFix = data->ff.angles->AngleFixed(kind); std::fill_n(nonbonded_1_3, nTrials, 0.0); - //use backup coordinate to find theta and phi of the ring - if(angleInRing[bType][bType] || angleFix) { + // use backup coordinate to find theta and phi of the ring + if (angleInRing[bType][bType] || angleFix) { double th = CalcTheta(oldMol, bonded[bType], focus, prev); std::fill_n(data->angles, nTrials, th); double en = data->ff.angles->Calc(kind, th); std::fill_n(data->angleEnergy, nTrials, en); double distSq = oldMol.AngleDist(anchorBondOld, bondLengthOld[bType], th); - double enNB = data->calc.IntraEnergy_1_3(distSq, prev, bonded[bType], molIndex); + double enNB = + data->calc.IntraEnergy_1_3(distSq, prev, bonded[bType], molIndex); std::fill_n(nonbonded_1_3, nTrials, enNB); double w = exp((en + enNB) * -data->ff.beta); std::fill_n(data->angleWeights, nTrials, w); return; } - for (int i = 0; i < (int) nTrials; ++i) { + for (int i = 0; i < (int)nTrials; ++i) { data->angles[i] = data->prng.rand(M_PI); } #ifdef _OPENMP - #pragma omp parallel for default(none) shared(bType, kind, molIndex, nonbonded_1_3, nTrials, oldMol) +#pragma omp parallel for default(none) \ + shared(bType, kind, molIndex, nonbonded_1_3, nTrials, oldMol) #endif - for (int i = 0; i < (int) nTrials; ++i) { + for (int i = 0; i < (int)nTrials; ++i) { data->angleEnergy[i] = data->ff.angles->Calc(kind, data->angles[i]); - double distSq = oldMol.AngleDist(anchorBondOld, bondLengthOld[bType], - data->angles[i]); + double distSq = + oldMol.AngleDist(anchorBondOld, bondLengthOld[bType], data->angles[i]); nonbonded_1_3[i] = - data->calc.IntraEnergy_1_3(distSq, prev, bonded[bType], molIndex); + data->calc.IntraEnergy_1_3(distSq, prev, bonded[bType], molIndex); - data->angleWeights[i] = exp((data->angleEnergy[i] + nonbonded_1_3[i]) - * -data->ff.beta); + data->angleWeights[i] = + exp((data->angleEnergy[i] + nonbonded_1_3[i]) * -data->ff.beta); } } -void DCHedronCycle::FreeAnglesNew(TrialMol& newMol, uint molIndex, uint nTrials) -{ +void DCHedronCycle::FreeAnglesNew(TrialMol &newMol, uint molIndex, + uint nTrials) { for (uint i = 0; i < nBonds; ++i) { GenerateAnglesNew(newMol, molIndex, angleKinds[i][i], nTrials, i); - double stepWeight = std::accumulate(data->angleWeights, - data->angleWeights + nTrials, - 0.0); - uint winner = data->prng.PickWeighted(data->angleWeights, - nTrials, stepWeight); + double stepWeight = + std::accumulate(data->angleWeights, data->angleWeights + nTrials, 0.0); + uint winner = + data->prng.PickWeighted(data->angleWeights, nTrials, stepWeight); theta[i] = data->angles[winner]; bendEnergy += data->angleEnergy[winner]; oneThree += data->nonbonded_1_3[winner]; @@ -260,19 +251,17 @@ void DCHedronCycle::FreeAnglesNew(TrialMol& newMol, uint molIndex, uint nTrials) } } -void DCHedronCycle::FreeAnglesOld(TrialMol& oldMol, uint molIndex, uint nTrials) -{ +void DCHedronCycle::FreeAnglesOld(TrialMol &oldMol, uint molIndex, + uint nTrials) { for (uint i = 0; i < nBonds; ++i) { GenerateAnglesOld(oldMol, molIndex, angleKinds[i][i], nTrials, i); - double stepWeight = std::accumulate(data->angleWeights, - data->angleWeights + nTrials, - 0.0); + double stepWeight = + std::accumulate(data->angleWeights, data->angleWeights + nTrials, 0.0); thetaWeight[i] = stepWeight; } } -void DCHedronCycle::PrepareNew(TrialMol& newMol, uint molIndex) -{ +void DCHedronCycle::PrepareNew(TrialMol &newMol, uint molIndex) { bendEnergy = 0.0; oneThree = 0.0; phi[0] = 0.0; @@ -280,26 +269,22 @@ void DCHedronCycle::PrepareNew(TrialMol& newMol, uint molIndex) ConstrainedAngles(newMol, molIndex, data->nAngleTrials); } -void DCHedronCycle::PrepareOld(TrialMol& oldMol, uint molIndex) -{ +void DCHedronCycle::PrepareOld(TrialMol &oldMol, uint molIndex) { oneThree = 0.0; bendEnergy = 0.0; FreeAnglesOld(oldMol, molIndex, data->nAngleTrials - 1); } - -void DCHedronCycle::IncorporateOld(TrialMol& oldMol, uint molIndex) -{ +void DCHedronCycle::IncorporateOld(TrialMol &oldMol, uint molIndex) { bendEnergy = 0.0; oneThree = 0.0; - const Forcefield& ff = data->ff; + const Forcefield &ff = data->ff; for (uint b = 0; b < nBonds; ++b) { - oldMol.OldThetaAndPhi(bonded[b], focus, theta[b], phi[b]); double thetaEnergy = data->ff.angles->Calc(angleKinds[b][b], theta[b]); double distSq = oldMol.OldDistSq(prev, bonded[b]); double nonbondedEn = - data->calc.IntraEnergy_1_3(distSq, prev, bonded[b], molIndex); + data->calc.IntraEnergy_1_3(distSq, prev, bonded[b], molIndex); thetaWeight[b] += exp(-1 * data->ff.beta * (thetaEnergy + nonbondedEn)); bendEnergy += thetaEnergy; @@ -312,15 +297,13 @@ void DCHedronCycle::IncorporateOld(TrialMol& oldMol, uint molIndex) for (uint c = 0; c < b; ++c) { double cosTerm = cos(theta[b]) * cos(theta[c]); double sinTerm = sin(theta[b]) * sin(theta[c]); - double bfcTheta = acos(sinTerm * cos(phi[b] - phi[c]) + - cosTerm); + double bfcTheta = acos(sinTerm * cos(phi[b] - phi[c]) + cosTerm); double distSq = oldMol.OldDistSq(bonded[c], bonded[b]); - nonbondedEn += data->calc.IntraEnergy_1_3(distSq, bonded[c], - bonded[b], molIndex); + nonbondedEn += + data->calc.IntraEnergy_1_3(distSq, bonded[c], bonded[b], molIndex); phiEnergy += ff.angles->Calc(angleKinds[b][c], bfcTheta); - } phiWeight[b] = exp(-ff.beta * (phiEnergy + nonbondedEn)); bendEnergy += phiEnergy; @@ -329,58 +312,57 @@ void DCHedronCycle::IncorporateOld(TrialMol& oldMol, uint molIndex) } } - -void DCHedronCycle::ConstrainedAngles(TrialMol& newMol, uint molIndex, uint nTrials) -{ - double* angles = data->angles; - double* energies = data->angleEnergy; - double* weights = data->angleWeights; - double* nonbonded_1_3 = data->nonbonded_1_3; +void DCHedronCycle::ConstrainedAngles(TrialMol &newMol, uint molIndex, + uint nTrials) { + double *angles = data->angles; + double *energies = data->angleEnergy; + double *weights = data->angleWeights; + double *nonbonded_1_3 = data->nonbonded_1_3; SetBasis(newMol, focus, prev); phi[0] = 0.0; - //reference phi + // reference phi double refPhi = CalcOldPhi(newMol, bonded[0], focus); for (uint b = 1; b < nBonds; ++b) { std::fill_n(energies, nTrials, 0.0); std::fill_n(nonbonded_1_3, nTrials, 0.0); - //pick "twist" angles + // pick "twist" angles for (uint i = 0; i < nTrials; ++i) { angles[i] = data->prng.rand(2.0 * M_PI); } - //tan2 output is [-pi, pi], acos output is [0, pi] - //Need to determine if we want to use ang or -ang - //Use phi[0] to compare it + // tan2 output is [-pi, pi], acos output is [0, pi] + // Need to determine if we want to use ang or -ang + // Use phi[0] to compare it double phiDiff = CalcOldPhi(newMol, bonded[b], focus) - refPhi; phiDiff += (phiDiff < 0.0 ? M_PI : -M_PI); bool flip = (phiDiff > 0.0 ? true : false); - //modify the twist angle if it was fixed or was part of ring + // modify the twist angle if it was fixed or was part of ring for (uint c = 0; c < b; ++c) { bool angleFix = data->ff.angles->AngleFixed(angleKinds[b][c]); - if(angleInRing[b][c] || angleFix) { + if (angleInRing[b][c] || angleFix) { double cosTerm = cos(theta[b]) * cos(theta[c]); double sinTerm = sin(theta[b]) * sin(theta[c]); double bfcRing = CalcTheta(newMol, bonded[b], focus, bonded[c]); double var = (cos(bfcRing) - cosTerm) / sinTerm; - //To fix the numerical problem for flat molecule + // To fix the numerical problem for flat molecule var = (var > 1.0 && var < 1.1 ? 1.0 : var); var = (var < -1.0 && var > -1.1 ? -1.0 : var); double ang = acos(var); ang = (flip ? 2.0 * M_PI - ang : ang); ang += phi[c]; std::fill_n(angles, nTrials, ang); - if(std::isnan(ang)) { - std::cout << "Error: Cannot Construct Angle " << - newMol.GetKind().atomTypeNames[bonded[b]] << " " << - newMol.GetKind().atomTypeNames[focus] << " " << - newMol.GetKind().atomTypeNames[bonded[c]] << " !\n"; - if(angleFix) { - std::cout << "Note: This issue might happened due to defining " << - "fix angle.\n"; + if (std::isnan(ang)) { + std::cout << "Error: Cannot Construct Angle " + << newMol.GetKind().atomTypeNames[bonded[b]] << " " + << newMol.GetKind().atomTypeNames[focus] << " " + << newMol.GetKind().atomTypeNames[bonded[c]] << " !\n"; + if (angleFix) { + std::cout << "Note: This issue might happened due to defining " + << "fix angle.\n"; } exit(EXIT_FAILURE); } @@ -388,27 +370,30 @@ void DCHedronCycle::ConstrainedAngles(TrialMol& newMol, uint molIndex, uint nTri } } - - //compare to angles determined in previous iterations + // compare to angles determined in previous iterations for (uint c = 0; c < b; ++c) { double cosTerm = cos(theta[b]) * cos(theta[c]); double sinTerm = sin(theta[b]) * sin(theta[c]); for (uint i = 0; i < nTrials; ++i) { double bfcTheta = acos(sinTerm * cos(angles[i] - phi[c]) + cosTerm); - double distSq = newMol.AngleDist(bondLength[b], bondLength[c], bfcTheta); - double tempEn = data->calc.IntraEnergy_1_3(distSq, bonded[b], bonded[c], molIndex); + double distSq = + newMol.AngleDist(bondLength[b], bondLength[c], bfcTheta); + double tempEn = + data->calc.IntraEnergy_1_3(distSq, bonded[b], bonded[c], molIndex); nonbonded_1_3[i] += tempEn; energies[i] += data->ff.angles->Calc(angleKinds[b][c], bfcTheta); } } - //calculate weights from combined energy + // calculate weights from combined energy double stepWeight = 0.0; #ifdef _OPENMP - #pragma omp parallel for default(none) shared(energies, nonbonded_1_3, nTrials, weights) reduction(+:stepWeight) +#pragma omp parallel for default(none) \ + shared(energies, nonbonded_1_3, nTrials, weights) \ + reduction(+ : stepWeight) #endif - for (int i = 0; i < (int) nTrials; ++i) { + for (int i = 0; i < (int)nTrials; ++i) { weights[i] = exp(-1 * data->ff.beta * (energies[i] + nonbonded_1_3[i])); stepWeight += weights[i]; } @@ -421,52 +406,51 @@ void DCHedronCycle::ConstrainedAngles(TrialMol& newMol, uint molIndex, uint nTri } } -//Calculate OldMol Bond Energy & -//Calculate phi weight for nTrials using actual theta of OldMol -void DCHedronCycle::ConstrainedAnglesOld(uint nTrials, TrialMol& oldMol, - uint molIndex) -{ - double* angles = data->angles; +// Calculate OldMol Bond Energy & +// Calculate phi weight for nTrials using actual theta of OldMol +void DCHedronCycle::ConstrainedAnglesOld(uint nTrials, TrialMol &oldMol, + uint molIndex) { + double *angles = data->angles; IncorporateOld(oldMol, molIndex); for (uint b = 1; b < nBonds; ++b) { double stepWeight = 0.0; - //pick "twist" angles + // pick "twist" angles for (uint i = 0; i < nTrials; ++i) { - angles[i] = data->prng.rand(2.0 * M_PI); + angles[i] = data->prng.rand(2.0 * M_PI); } - //tan2 output is [-pi, pi], acos output is [0, pi] - //Need to determine if we want to use ang or -ang - //Use phi[0] to compare it + // tan2 output is [-pi, pi], acos output is [0, pi] + // Need to determine if we want to use ang or -ang + // Use phi[0] to compare it double phiDiff = phi[b] - phi[0]; phiDiff += (phiDiff < 0.0 ? M_PI : -M_PI); bool flip = (phiDiff > 0.0 ? true : false); - //modify the twist angle if it was fixed or was part of ring + // modify the twist angle if it was fixed or was part of ring for (uint c = 0; c < b; ++c) { bool angleFix = data->ff.angles->AngleFixed(angleKinds[b][c]); - if(angleInRing[b][c] || angleFix) { + if (angleInRing[b][c] || angleFix) { double cosTerm = cos(theta[b]) * cos(theta[c]); double sinTerm = sin(theta[b]) * sin(theta[c]); double bfcRing = CalcTheta(oldMol, bonded[b], focus, bonded[c]); double var = (cos(bfcRing) - cosTerm) / sinTerm; - //To fix the numerical problem for flat molecule + // To fix the numerical problem for flat molecule var = (var > 1.0 && var < 1.1 ? 1.0 : var); var = (var < -1.0 && var > -1.1 ? -1.0 : var); double ang = acos(var); ang = (flip ? 2.0 * M_PI - ang : ang); ang += phi[c]; std::fill_n(angles, nTrials, ang); - if(std::isnan(ang)) { - std::cout << "Error: Cannot Construct Angle" << - oldMol.GetKind().atomTypeNames[bonded[b]] << " " << - oldMol.GetKind().atomTypeNames[focus] << " " << - oldMol.GetKind().atomTypeNames[bonded[c]] << " !\n"; - if(angleFix) { - std::cout << "Note: This issue might happened due to defining " << - "fix angle.\n"; + if (std::isnan(ang)) { + std::cout << "Error: Cannot Construct Angle" + << oldMol.GetKind().atomTypeNames[bonded[b]] << " " + << oldMol.GetKind().atomTypeNames[focus] << " " + << oldMol.GetKind().atomTypeNames[bonded[c]] << " !\n"; + if (angleFix) { + std::cout << "Note: This issue might happened due to defining " + << "fix angle.\n"; } exit(EXIT_FAILURE); } @@ -474,21 +458,22 @@ void DCHedronCycle::ConstrainedAnglesOld(uint nTrials, TrialMol& oldMol, } } - for (uint i = 0; i < nTrials; ++i) { double energies = 0.0; double nonbondedEng = 0.0; - //compare to angles determined in previous iterations + // compare to angles determined in previous iterations for (uint c = 0; c < b; ++c) { double cosTerm = cos(theta[b]) * cos(theta[c]); double sinTerm = sin(theta[b]) * sin(theta[c]); double bfcTheta = acos(sinTerm * cos(angles[i] - phi[c]) + cosTerm); - double distSq = oldMol.AngleDist(bondLengthOld[b], bondLengthOld[c], bfcTheta); - nonbondedEng += data->calc.IntraEnergy_1_3(distSq, bonded[b], bonded[c], molIndex); + double distSq = + oldMol.AngleDist(bondLengthOld[b], bondLengthOld[c], bfcTheta); + nonbondedEng += + data->calc.IntraEnergy_1_3(distSq, bonded[b], bonded[c], molIndex); energies += data->ff.angles->Calc(angleKinds[b][c], bfcTheta); } - //calculate weights from combined energy + // calculate weights from combined energy double weights = exp(-1 * data->ff.beta * (energies + nonbondedEng)); stepWeight += weights; } @@ -496,37 +481,36 @@ void DCHedronCycle::ConstrainedAnglesOld(uint nTrials, TrialMol& oldMol, } } -void DCHedronCycle::SetBasis(TrialMol& mol, uint p1, uint p2) -{ - //Calculate the dihedral using bCoords +void DCHedronCycle::SetBasis(TrialMol &mol, uint p1, uint p2) { + // Calculate the dihedral using bCoords const XYZArray &coords = mol.GetBCoords(); - //W is unit vec of p1->p2 + // W is unit vec of p1->p2 XYZ wVec = coords.Difference(p2, p1); wVec.Normalize(); XYZ uVec; - //check to make sure our W isn't in line with the standard X Axis + // check to make sure our W isn't in line with the standard X Axis if (std::abs(wVec.x) < 0.8) { - //V will be W x the standard X unit vec + // V will be W x the standard X unit vec uVec = XYZ(1.0, 0.0, 0.0); } else { - //V will be W x the standard Y unit vec + // V will be W x the standard Y unit vec uVec = XYZ(0.0, 1.0, 0.0); } XYZ vVec = geom::Cross(wVec, uVec); vVec.Normalize(); - //U is unit vec perpendicular to both V and W + // U is unit vec perpendicular to both V and W uVec = geom::Cross(vVec, wVec); growthToWorld.BasisRotation(uVec, vVec, wVec); worldToGrowth = growthToWorld.Inverse(); } -double DCHedronCycle::CalcOldPhi(TrialMol& mol, uint atom, uint lastAtom) const -{ - //Calculate the dihedral using bCoords +double DCHedronCycle::CalcOldPhi(TrialMol &mol, uint atom, + uint lastAtom) const { + // Calculate the dihedral using bCoords const XYZArray &coords = mol.GetBCoords(); XYZ diff = coords.Difference(atom, lastAtom); XYZ growthCoords = worldToGrowth.Apply(diff); return atan2(growthCoords.y, growthCoords.x); } -} +} // namespace cbmc diff --git a/src/cbmc/DCHedronCycle.h b/src/cbmc/DCHedronCycle.h index e76fd50ec..de016dfc7 100644 --- a/src/cbmc/DCHedronCycle.h +++ b/src/cbmc/DCHedronCycle.h @@ -1,103 +1,74 @@ -/******************************************************************************* -GPU OPTIMIZED MONTE CARLO (GOMC) 2.70 -Copyright (C) 2018 GOMC Group -A copy of the GNU General Public License can be found in the COPYRIGHT.txt -along with this program, also can be found at . -********************************************************************************/ +/****************************************************************************** +GPU OPTIMIZED MONTE CARLO (GOMC) Copyright (C) GOMC Group +A copy of the MIT License can be found in License.txt with this program or at +. +******************************************************************************/ #ifndef DCHEDRONCYCLE_H #define DCHEDRONCYCLE_H -#include "DCComponent.h" #include "CBMC.h" +#include "DCComponent.h" #include "TransformMatrix.h" -namespace mol_setup -{ +namespace mol_setup { class MolKind; } -namespace cbmc -{ +namespace cbmc { class DCData; -class DCHedronCycle -{ +class DCHedronCycle { public: - DCHedronCycle(DCData* data, const mol_setup::MolKind& kind, + DCHedronCycle(DCData *data, const mol_setup::MolKind &kind, const std::vector &cycAtoms, uint focus, uint prev); - void PrepareNew(TrialMol& newMol, uint molIndex); - void PrepareOld(TrialMol& oldMol, uint molIndex); - void IncorporateOld(TrialMol& oldMol, uint molIndex); - void ConstrainedAnglesOld(uint nTrials, TrialMol& oldMol, uint molIndex); + void PrepareNew(TrialMol &newMol, uint molIndex); + void PrepareOld(TrialMol &oldMol, uint molIndex); + void IncorporateOld(TrialMol &oldMol, uint molIndex); + void ConstrainedAnglesOld(uint nTrials, TrialMol &oldMol, uint molIndex); void SetBondNew(double const *bondLen, double const &anchBond); void SetBondOld(double const *bondLen, double const &anchBond); - uint Bonded(uint i) const - { - return bonded[i]; - } - double Theta(uint i) const - { - return theta[i]; - } - double Phi(uint i) const - { - return phi[i]; - } + uint Bonded(uint i) const { return bonded[i]; } + double Theta(uint i) const { return theta[i]; } + double Phi(uint i) const { return phi[i]; } double GetWeight(); - double GetEnergy() - { - return bendEnergy; - } - double GetNonBondedEn() - { - return oneThree; - } - uint NumBond() - { - return nBonds; - } - uint Focus() - { - return focus; - } - uint Prev() - { - return prev; - } + double GetEnergy() { return bendEnergy; } + double GetNonBondedEn() { return oneThree; } + uint NumBond() { return nBonds; } + uint Focus() { return focus; } + uint Prev() { return prev; } - //need to go to private + // need to go to private uint bonded[MAX_BONDS]; - private: - void GenerateAnglesNew(TrialMol& newMol, uint molIndex, uint kind, + void GenerateAnglesNew(TrialMol &newMol, uint molIndex, uint kind, uint nTrials, uint bType); - void GenerateAnglesOld(TrialMol& oldMol, uint molIndex, uint kind, + void GenerateAnglesOld(TrialMol &oldMol, uint molIndex, uint kind, uint nTrials, uint bType); - void FreeAnglesNew(TrialMol& newMol, uint molIndex, uint nTrials); - void FreeAnglesOld(TrialMol& oldMol, uint molIndex, uint nTrials); - void ConstrainedAngles(TrialMol& newMol, uint molIndex, uint nTrials); - //to calculate the angle in the ring from bCoords or tCoords a0-a1-a2 - double CalcTheta(TrialMol& mol, const uint a0, const uint a1, const uint a2); - //!Sets an orthonormal basis for coordinate conversion. + void FreeAnglesNew(TrialMol &newMol, uint molIndex, uint nTrials); + void FreeAnglesOld(TrialMol &oldMol, uint molIndex, uint nTrials); + void ConstrainedAngles(TrialMol &newMol, uint molIndex, uint nTrials); + // to calculate the angle in the ring from bCoords or tCoords a0-a1-a2 + double CalcTheta(TrialMol &mol, const uint a0, const uint a1, const uint a2); + //! Sets an orthonormal basis for coordinate conversion. /*!\param p1 Index of focus * \param p2 Index of prev */ - void SetBasis(TrialMol& mol, uint p1, uint p2); - //!Calculates theta and phi coords for atom in the current basis - //!centered on lastAtom. phi in (-pi, pi] - double CalcOldPhi(TrialMol& mol, uint atom, uint lastAtom) const; + void SetBasis(TrialMol &mol, uint p1, uint p2); + //! Calculates theta and phi coords for atom in the current basis + //! centered on lastAtom. phi in (-pi, pi] + double CalcOldPhi(TrialMol &mol, uint atom, uint lastAtom) const; - DCData* data; + DCData *data; uint focus, prev; uint nBonds; - //atoms bonded to focus, being build + // atoms bonded to focus, being build - //bond length of atom bonded to focus + // bond length of atom bonded to focus double bondLength[MAX_BONDS]; double bondLengthOld[MAX_BONDS]; - //angleKinds[i][j] = kind between bonded[i] and bonded[j] - //except angleKinds[i][i] = kind between bonded[i] and prev + // angleKinds[i][j] = kind between bonded[i] and bonded[j] + // except angleKinds[i][i] = kind between bonded[i] and prev uint angleKinds[MAX_BONDS][MAX_BONDS]; bool angleInRing[MAX_BONDS][MAX_BONDS]; double theta[MAX_BONDS]; @@ -109,6 +80,6 @@ class DCHedronCycle RotationMatrix growthToWorld; RotationMatrix worldToGrowth; }; -} +} // namespace cbmc -#endif +#endif /*DCHEDRONCYCLE_H*/ diff --git a/src/cbmc/DCLinear.cpp b/src/cbmc/DCLinear.cpp index cf6893c3c..b14cedeef 100644 --- a/src/cbmc/DCLinear.cpp +++ b/src/cbmc/DCLinear.cpp @@ -1,77 +1,74 @@ -/******************************************************************************* -GPU OPTIMIZED MONTE CARLO (GOMC) 2.70 -Copyright (C) 2018 GOMC Group -A copy of the GNU General Public License can be found in the COPYRIGHT.txt -along with this program, also can be found at . -********************************************************************************/ -#include +/****************************************************************************** +GPU OPTIMIZED MONTE CARLO (GOMC) Copyright (C) GOMC Group +A copy of the MIT License can be found in License.txt with this program or at +. +******************************************************************************/ #include "DCLinear.h" -#include "DCSingle.h" + +#include + #include "DCOnSphere.h" #include "DCRotateCOM.h" +#include "DCSingle.h" using namespace cbmc; -DCLinear::DCLinear(System& sys, const Forcefield& ff, - const MoleculeKind& kind, const Setup& set) : - data(sys, ff, set) -{ - mol_setup::MolMap::const_iterator it = set.mol.kindMap.find(kind.name); +DCLinear::DCLinear(System &sys, const Forcefield &ff, const MoleculeKind &kind, + const Setup &set) + : data(sys, ff, set) { + mol_setup::MolMap::const_iterator it = set.mol.kindMap.find(kind.uniqueName); assert(it != set.mol.kindMap.end()); const mol_setup::MolKind setupKind = it->second; uint size = kind.NumAtoms(); atomSize = size; idExchange = new DCRotateCOM(&data, setupKind); - //First atom of the molecule + // First atom of the molecule forward.push_back(new DCSingle(&data, 0)); backward.push_back(new DCSingle(&data, size - 1)); - //second atom of the molecule - if(atomSize > 1) { + // second atom of the molecule + if (atomSize > 1) { forward.push_back(new DCOnSphere(&data, setupKind, 1, 0)); backward.push_back(new DCOnSphere(&data, setupKind, size - 2, size - 1)); } } -DCLinear::~DCLinear() -{ - for(uint i = 0; i < forward.size(); ++i) { +DCLinear::~DCLinear() { + for (uint i = 0; i < forward.size(); ++i) { delete forward[i]; delete backward[i]; } delete idExchange; } -void DCLinear::Build(TrialMol& oldMol, TrialMol& newMol, uint molIndex) -{ - std::vector& comps = data.prng.randInt(1) ? forward : backward; - for(uint i = 0; i < comps.size(); ++i) { +void DCLinear::Build(TrialMol &oldMol, TrialMol &newMol, uint molIndex) { + std::vector &comps = data.prng.randInt(1) ? forward : backward; + for (uint i = 0; i < comps.size(); ++i) { comps[i]->PrepareNew(newMol, molIndex); comps[i]->BuildNew(newMol, molIndex); } - for(uint i = 0; i < comps.size(); ++i) { + for (uint i = 0; i < comps.size(); ++i) { comps[i]->PrepareOld(oldMol, molIndex); comps[i]->BuildOld(oldMol, molIndex); } } -void DCLinear::Regrowth(TrialMol& oldMol, TrialMol& newMol, uint molIndex) -{ - //perform Intra-Swap move within the same box - if(atomSize < 2) { +void DCLinear::Regrowth(TrialMol &oldMol, TrialMol &newMol, uint molIndex) { + // perform Intra-Swap move within the same box + if (atomSize < 2) { Build(oldMol, newMol, molIndex); return; } else { - //we only have two atoms in molecule: atom 0, 1 + // we only have two atoms in molecule: atom 0, 1 uint fix = data.prng.randInt(1); - //If fix == 0, forward (build atom 1), else backward (build atom 0) - std::vector& comps = fix ? backward : forward; + // If fix == 0, forward (build atom 1), else backward (build atom 0) + std::vector &comps = fix ? backward : forward; - //copy the coordinate of the fix atom + // copy the coordinate of the fix atom newMol.AddAtom(fix, oldMol.AtomPosition(fix)); oldMol.ConfirmOldAtom(fix); - //build the second atom + // build the second atom comps[1]->PrepareNew(newMol, molIndex); comps[1]->BuildNew(newMol, molIndex); comps[1]->PrepareOld(oldMol, molIndex); @@ -79,80 +76,73 @@ void DCLinear::Regrowth(TrialMol& oldMol, TrialMol& newMol, uint molIndex) } } -void DCLinear::CrankShaft(TrialMol& oldMol, TrialMol& newMol, uint molIndex) -{ - //No crank shaft move for molecule with two atoms. - //Instead we perform Regrowth move within the same box +void DCLinear::CrankShaft(TrialMol &oldMol, TrialMol &newMol, uint molIndex) { + // No crank shaft move for molecule with two atoms. + // Instead we perform Regrowth move within the same box Regrowth(oldMol, newMol, molIndex); } -void DCLinear::BuildIDNew(TrialMol& newMol, uint molIndex) -{ +void DCLinear::BuildIDNew(TrialMol &newMol, uint molIndex) { idExchange->PrepareNew(newMol, molIndex); idExchange->BuildNew(newMol, molIndex); } -void DCLinear::BuildIDOld(TrialMol& oldMol, uint molIndex) -{ +void DCLinear::BuildIDOld(TrialMol &oldMol, uint molIndex) { idExchange->PrepareOld(oldMol, molIndex); idExchange->BuildOld(oldMol, molIndex); } -void DCLinear::BuildOld(TrialMol& oldMol, uint molIndex) -{ - std::vector& comps = data.prng.randInt(1) ? forward : backward; - for(uint i = 0; i < comps.size(); ++i) { +void DCLinear::BuildOld(TrialMol &oldMol, uint molIndex) { + std::vector &comps = data.prng.randInt(1) ? forward : backward; + for (uint i = 0; i < comps.size(); ++i) { comps[i]->PrepareOld(oldMol, molIndex); comps[i]->BuildOld(oldMol, molIndex); } } -void DCLinear::BuildNew(TrialMol& newMol, uint molIndex) -{ - std::vector& comps = data.prng.randInt(1) ? forward : backward; - for(uint i = 0; i < comps.size(); ++i) { +void DCLinear::BuildNew(TrialMol &newMol, uint molIndex) { + std::vector &comps = data.prng.randInt(1) ? forward : backward; + for (uint i = 0; i < comps.size(); ++i) { comps[i]->PrepareNew(newMol, molIndex); comps[i]->BuildNew(newMol, molIndex); } } -void DCLinear::BuildGrowOld(TrialMol& oldMol, uint molIndex) -{ - //If backbone is atom 0, we use forward, otherwise backward - std::vector& comps = oldMol.GetAtomBB(0) ? backward : forward; - for(uint i = 0; i < comps.size(); ++i) { +void DCLinear::BuildGrowOld(TrialMol &oldMol, uint molIndex) { + // If backbone is atom 0, we use forward, otherwise backward + std::vector &comps = oldMol.GetAtomBB(0) ? backward : forward; + for (uint i = 0; i < comps.size(); ++i) { comps[i]->PrepareOld(oldMol, molIndex); comps[i]->BuildOld(oldMol, molIndex); } } -void DCLinear::BuildGrowNew(TrialMol& newMol, uint molIndex) -{ - //If backbone is atom 0, we use forward, otherwise backward - std::vector& comps = newMol.GetAtomBB(0) ? backward : forward; - for(uint i = 0; i < comps.size(); ++i) { +void DCLinear::BuildGrowNew(TrialMol &newMol, uint molIndex) { + // If backbone is atom 0, we use forward, otherwise backward + std::vector &comps = newMol.GetAtomBB(0) ? backward : forward; + for (uint i = 0; i < comps.size(); ++i) { comps[i]->PrepareNew(newMol, molIndex); comps[i]->BuildNew(newMol, molIndex); } } -void DCLinear::BuildGrowInCav(TrialMol& oldMol, TrialMol& newMol, uint molIndex) -{ - //Get the seedIndex +void DCLinear::BuildGrowInCav(TrialMol &oldMol, TrialMol &newMol, + uint molIndex) { + // Get the seedIndex int sIndex; if (newMol.HasCav()) { sIndex = newMol.GetGrowingAtomIndex(); } else if (oldMol.HasCav()) { sIndex = oldMol.GetGrowingAtomIndex(); } else { - std::cout << "Error: Calling BuildGrowInCav, but there is no cavity" << - " defined for newMol and oldMol.\n"; + std::cout << "Error: Calling BuildGrowInCav, but there is no cavity" + << " defined for newMol and oldMol.\n"; exit(EXIT_FAILURE); } - //If backbone is atom 0, we use forward, otherwise backward - std::vector& comps = sIndex ? backward : forward; - for(uint i = 0; i < comps.size(); ++i) { + // If backbone is atom 0, we use forward, otherwise backward + std::vector &comps = sIndex ? backward : forward; + for (uint i = 0; i < comps.size(); ++i) { comps[i]->PrepareNew(newMol, molIndex); comps[i]->BuildNew(newMol, molIndex); comps[i]->PrepareOld(oldMol, molIndex); diff --git a/src/cbmc/DCLinear.h b/src/cbmc/DCLinear.h index e605232b9..0da2e25e9 100644 --- a/src/cbmc/DCLinear.h +++ b/src/cbmc/DCLinear.h @@ -1,50 +1,48 @@ -/******************************************************************************* -GPU OPTIMIZED MONTE CARLO (GOMC) 2.70 -Copyright (C) 2018 GOMC Group -A copy of the GNU General Public License can be found in the COPYRIGHT.txt -along with this program, also can be found at . -********************************************************************************/ +/****************************************************************************** +GPU OPTIMIZED MONTE CARLO (GOMC) Copyright (C) GOMC Group +A copy of the MIT License can be found in License.txt with this program or at +. +******************************************************************************/ #ifndef DCLINEAR_H #define DCLINEAR_H +#include + #include "CBMC.h" #include "DCData.h" -#include class System; class Forcefield; class MoleculeKind; class Setup; -namespace cbmc -{ +namespace cbmc { class DCComponent; -class DCLinear : public CBMC -{ +class DCLinear : public CBMC { public: - DCLinear(System& sys, const Forcefield& ff, - const MoleculeKind& kind, const Setup& set); + DCLinear(System &sys, const Forcefield &ff, const MoleculeKind &kind, + const Setup &set); - void Build(TrialMol& oldMol, TrialMol& newMol, uint molIndex); - void Regrowth(TrialMol& oldMol, TrialMol& newMol, uint molIndex); - void CrankShaft(TrialMol& oldMol, TrialMol& newMol, uint molIndex); - void BuildIDNew(TrialMol& newMol, uint molIndex); - void BuildIDOld(TrialMol& oldMol, uint molIndex); - void BuildNew(TrialMol& newMol, uint molIndex); - void BuildOld(TrialMol& oldMol, uint molIndex); - void BuildGrowNew(TrialMol& newMol, uint molIndex); - void BuildGrowOld(TrialMol& oldMol, uint molIndex); + void Build(TrialMol &oldMol, TrialMol &newMol, uint molIndex); + void Regrowth(TrialMol &oldMol, TrialMol &newMol, uint molIndex); + void CrankShaft(TrialMol &oldMol, TrialMol &newMol, uint molIndex); + void BuildIDNew(TrialMol &newMol, uint molIndex); + void BuildIDOld(TrialMol &oldMol, uint molIndex); + void BuildNew(TrialMol &newMol, uint molIndex); + void BuildOld(TrialMol &oldMol, uint molIndex); + void BuildGrowNew(TrialMol &newMol, uint molIndex); + void BuildGrowOld(TrialMol &oldMol, uint molIndex); // used in TargetedSwap - void BuildGrowInCav(TrialMol& oldMol, TrialMol& newMol, uint molIndex); + void BuildGrowInCav(TrialMol &oldMol, TrialMol &newMol, uint molIndex); ~DCLinear(); private: uint atomSize; - //used for when number of atom < 3 - std::vector forward, backward; - DCComponent* idExchange; + // used for when number of atom < 3 + std::vector forward, backward; + DCComponent *idExchange; DCData data; }; -} +} // namespace cbmc -#endif +#endif /*DCLINEAR_H*/ diff --git a/src/cbmc/DCLinkedCycle.cpp b/src/cbmc/DCLinkedCycle.cpp index ae673a493..4a905b02a 100644 --- a/src/cbmc/DCLinkedCycle.cpp +++ b/src/cbmc/DCLinkedCycle.cpp @@ -1,62 +1,54 @@ -/******************************************************************************* -GPU OPTIMIZED MONTE CARLO (GOMC) 2.70 -Copyright (C) 2018 GOMC Group -A copy of the GNU General Public License can be found in the COPYRIGHT.txt -along with this program, also can be found at . -********************************************************************************/ -#define _USE_MATH_DEFINES -#include +/****************************************************************************** +GPU OPTIMIZED MONTE CARLO (GOMC) Copyright (C) GOMC Group +A copy of the MIT License can be found in License.txt with this program or at +. +******************************************************************************/ #include "DCLinkedCycle.h" + +#include +#include + #include "DCData.h" -#include "TrialMol.h" -#include "MolSetup.h" #include "Forcefield.h" -#include "PRNG.h" +#include "MolSetup.h" #include "NumLib.h" -#include -#include +#include "PRNG.h" +#include "TrialMol.h" -namespace -{ +namespace { struct FindA1 { - FindA1(uint x) : x(x) {}; - bool operator()(const mol_setup::Bond& b) - { - return (b.a1 == x); - } + FindA1(uint x) : x(x){}; + bool operator()(const mol_setup::Bond &b) { return (b.a1 == x); } uint x; }; struct FindDih { FindDih(uint x, uint y) : x(x), y(y) {} uint x, y; - bool operator()(const mol_setup::Dihedral d) - { + bool operator()(const mol_setup::Dihedral d) { return (d.a0 == x && d.a3 == y) || (d.a0 == y && d.a3 == x); } }; -} +} // namespace -namespace cbmc -{ -DCLinkedCycle::DCLinkedCycle -(DCData* data, const mol_setup::MolKind& kind, std::vector cycAtoms, - uint focus, uint prev) - : data(data), hed(data, kind, cycAtoms, focus, prev) -{ +namespace cbmc { +DCLinkedCycle::DCLinkedCycle(DCData *data, const mol_setup::MolKind &kind, + std::vector cycAtoms, uint focus, uint prev) + : data(data), hed(data, kind, cycAtoms, focus, prev) { using namespace mol_setup; std::fill_n(bondedInRing, MAX_BONDS, false); std::vector onFocus = AtomBonds(kind, hed.Focus()); onFocus.erase(remove_if(onFocus.begin(), onFocus.end(), FindA1(prev)), onFocus.end()); - //Find the atoms bonded to focus, except prev + // Find the atoms bonded to focus, except prev focBondedRing = -1; for (uint i = 0; i < hed.NumBond(); ++i) { bondKinds[i] = onFocus[i].kind; - //store the dihedral that boded[i] and focus are in the middle + // store the dihedral that boded[i] and focus are in the middle bondedFocusDih.push_back(DihsOnBond(kind, onFocus[i].a1, focus)); - if(std::find(cycAtoms.begin(), cycAtoms.end(), onFocus[i].a1) != cycAtoms.end()) { + if (std::find(cycAtoms.begin(), cycAtoms.end(), onFocus[i].a1) != + cycAtoms.end()) { focBondedRing = i; bondedInRing[i] = true; } @@ -68,45 +60,43 @@ DCLinkedCycle::DCLinkedCycle onPrev.end()); nPrevBonds = onPrev.size(); prevBondedRing = -1; - for(uint i = 0; i < nPrevBonds; ++i) { + for (uint i = 0; i < nPrevBonds; ++i) { prevBonded[i] = onPrev[i].a1; - if(std::find(cycAtoms.begin(), cycAtoms.end(), onPrev[i].a1) != cycAtoms.end()) { + if (std::find(cycAtoms.begin(), cycAtoms.end(), onPrev[i].a1) != + cycAtoms.end()) { prevBondedRing = i; } } std::vector dihs = DihsOnBond(kind, hed.Focus(), hed.Prev()); - for(uint i = 0; i < hed.NumBond(); ++i) { - for(uint j = 0; j < nPrevBonds; ++j) { - std::vector::const_iterator match = - find_if(dihs.begin(), dihs.end(), FindDih(hed.Bonded(i), - prevBonded[j])); + for (uint i = 0; i < hed.NumBond(); ++i) { + for (uint j = 0; j < nPrevBonds; ++j) { + std::vector::const_iterator match = find_if( + dihs.begin(), dihs.end(), FindDih(hed.Bonded(i), prevBonded[j])); assert(match != dihs.end()); dihKinds[i][j] = match->kind; } } - if(data->nLJTrialsNth < 1) { + if (data->nLJTrialsNth < 1) { std::cout << "Error: CBMC secondary atom trials must be greater than 0.\n"; exit(EXIT_FAILURE); } - if(data->nDihTrials < 1) { + if (data->nDihTrials < 1) { std::cout << "Error: CBMC dihedral trials must be greater than 0.\n"; exit(EXIT_FAILURE); } - } - -double DCLinkedCycle::CalcDih(TrialMol& mol, uint a0, uint a1, uint a2, uint a3) -{ +double DCLinkedCycle::CalcDih(TrialMol &mol, uint a0, uint a1, uint a2, + uint a3) { double phi = 0.0; - if(mol.AtomExists(a0)) { - //Calculate theta using tCoords + if (mol.AtomExists(a0)) { + // Calculate theta using tCoords phi = mol.GetPhi(a0, a1, a2, a3); } else { - //Calculate the dihedral using bCoords + // Calculate the dihedral using bCoords const XYZArray &coords = mol.GetBCoords(); phi = geom::Phi(coords.Difference(a1, a0), coords.Difference(a2, a1), coords.Difference(a3, a2)); @@ -114,84 +104,79 @@ double DCLinkedCycle::CalcDih(TrialMol& mol, uint a0, uint a1, uint a2, uint a3) return phi; } - -void DCLinkedCycle::PrepareNew(TrialMol& newMol, uint molIndex) -{ - //Get new bond information +void DCLinkedCycle::PrepareNew(TrialMol &newMol, uint molIndex) { + // Get new bond information SetBondLengthNew(newMol); hed.SetBondNew(bondLength, anchorBond); hed.PrepareNew(newMol, molIndex); bondEnergy = 0.0; bExist.resize(hed.NumBond(), false); - for(uint i = 0; i < hed.NumBond(); ++i) { + for (uint i = 0; i < hed.NumBond(); ++i) { bExist[i] = newMol.BondsExist(hed.Bonded(i), hed.Focus()); - if(!bExist[i]) { + if (!bExist[i]) { bondEnergy += data->ff.bonds.Calc(bondKinds[i], bondLength[i]); } } } -void DCLinkedCycle::PrepareOld(TrialMol& oldMol, uint molIndex) -{ - //Get old bond information +void DCLinkedCycle::PrepareOld(TrialMol &oldMol, uint molIndex) { + // Get old bond information SetBondLengthOld(oldMol); hed.SetBondOld(bondLengthOld, anchorBondOld); hed.PrepareOld(oldMol, molIndex); bondEnergy = 0.0; bExist.resize(hed.NumBond(), false); - for(uint i = 0; i < hed.NumBond(); ++i) { + for (uint i = 0; i < hed.NumBond(); ++i) { bExist[i] = oldMol.BondsExist(hed.Bonded(i), hed.Focus()); - if(!bExist[i]) { + if (!bExist[i]) { bondEnergy += data->ff.bonds.Calc(bondKinds[i], bondLengthOld[i]); } } } -void DCLinkedCycle::SetBondLengthNew(TrialMol& newMol) -{ - for(uint i = 0; i < hed.NumBond(); ++i) { - //use bondLength from bCoords if it is in the ring body - if(bondedInRing[i]) { - bondLength[i] = newMol.GetBCoords().Difference(hed.Bonded(i), hed.Focus()).Length(); +void DCLinkedCycle::SetBondLengthNew(TrialMol &newMol) { + for (uint i = 0; i < hed.NumBond(); ++i) { + // use bondLength from bCoords if it is in the ring body + if (bondedInRing[i]) { + bondLength[i] = + newMol.GetBCoords().Difference(hed.Bonded(i), hed.Focus()).Length(); } else { bondLength[i] = data->ff.bonds.Length(bondKinds[i]); } } - //anchorBond is built, we need the actual length - anchorBond = sqrt(newMol.OldDistSq(hed.Focus(), hed.Prev())); + // anchorBond is built, we need the actual length + anchorBond = sqrt(newMol.OldDistSq(hed.Focus(), hed.Prev())); } -void DCLinkedCycle::SetBondLengthOld(TrialMol& oldMol) -{ - for(uint i = 0; i < hed.NumBond(); ++i) { +void DCLinkedCycle::SetBondLengthOld(TrialMol &oldMol) { + for (uint i = 0; i < hed.NumBond(); ++i) { bondLengthOld[i] = sqrt(oldMol.OldDistSq(hed.Focus(), hed.Bonded(i))); } anchorBondOld = sqrt(oldMol.OldDistSq(hed.Focus(), hed.Prev())); } -void DCLinkedCycle::BuildNew(TrialMol& newMol, uint molIndex) -{ - PRNG& prng = data->prng; +void DCLinkedCycle::BuildNew(TrialMol &newMol, uint molIndex) { + PRNG &prng = data->prng; // const CalculateEnergy& calc = data->calc; // const Forcefield& ff = data->ff; - double* torsion = data->angles; - double* torWeights = data->angleWeights; - double* torEnergy = data->angleEnergy; - double* ljWeights = data->ljWeights; - double* bondedEn = data->bonded; - double* inter = data->inter; - double* nonbonded = data->nonbonded; - double* nonbonded_1_4 = data->nonbonded_1_4; - double* real = data->real; - double* oneFour = data->oneFour; - bool* overlap = data->overlap; + double *torsion = data->angles; + double *torWeights = data->angleWeights; + double *torEnergy = data->angleEnergy; + double *ljWeights = data->ljWeights; + double *bondedEn = data->bonded; + double *inter = data->inter; + double *nonbonded = data->nonbonded; + double *nonbonded_1_4 = data->nonbonded_1_4; + double *real = data->real; + double *oneFour = data->oneFour; + bool *overlap = data->overlap; uint nDihTrials = data->nDihTrials; uint nLJTrials; - if(prevBondedRing == -1) { - //we can perform trial + if (prevBondedRing == -1) { + // we can perform trial nLJTrials = data->nLJTrialsNth; } else { - //it is in the body of ring, no trial + // it is in the body of ring, no trial nLJTrials = 1; } @@ -200,48 +185,47 @@ void DCLinkedCycle::BuildNew(TrialMol& newMol, uint molIndex) std::fill_n(oneFour, nLJTrials, 0.0); std::fill_n(overlap, nLJTrials, false); - //get info about existing geometry + // get info about existing geometry newMol.SetBasis(hed.Focus(), hed.Prev()); const XYZ center = newMol.AtomPosition(hed.Focus()); - XYZArray* positions = data->multiPositions; + XYZArray *positions = data->multiPositions; double prevPhi[MAX_BONDS]; for (uint i = 0; i < hed.NumBond(); ++i) { - //get position and shift to origin - positions[i].Set(0, newMol.RawRectCoords(bondLength[i], - hed.Theta(i), hed.Phi(i))); + // get position and shift to origin + positions[i].Set( + 0, newMol.RawRectCoords(bondLength[i], hed.Theta(i), hed.Phi(i))); } for (uint i = 0; i < nPrevBonds; ++i) { double th; - //not using theta, so this is a wasted cos and sqrt + // not using theta, so this is a wasted cos and sqrt newMol.OldThetaAndPhi(prevBonded[i], hed.Prev(), th, prevPhi[i]); } - if(prevBondedRing != -1) { - //calculate dihedral in ring using bCoords + if (prevBondedRing != -1) { + // calculate dihedral in ring using bCoords double phi = CalcDih(newMol, hed.Bonded(focBondedRing), hed.Focus(), hed.Prev(), prevBonded[prevBondedRing]); // find the torsion that give the same dihedral in the ring torDiff = phi - (hed.Phi(focBondedRing) - prevPhi[prevBondedRing]); } - XYZ rotationAxis = newMol.AtomPosition(hed.Focus()) - - newMol.AtomPosition(hed.Prev()); + XYZ rotationAxis = + newMol.AtomPosition(hed.Focus()) - newMol.AtomPosition(hed.Prev()); rotationAxis = data->axes.MinImage(rotationAxis, newMol.GetBox()); rotationAxis *= (1 / rotationAxis.Length()); RotationMatrix cross = RotationMatrix::CrossProduct(rotationAxis); RotationMatrix tensor = RotationMatrix::TensorProduct(rotationAxis); - //counting backward to preserve prototype + // counting backward to preserve prototype for (uint lj = nLJTrials; lj-- > 0;) { ChooseTorsion(newMol, molIndex, prevPhi, cross, tensor); - ljWeights[lj] = std::accumulate(torWeights, - torWeights + nDihTrials, 0.0); + ljWeights[lj] = std::accumulate(torWeights, torWeights + nDihTrials, 0.0); uint winner = prng.PickWeighted(torWeights, nDihTrials, ljWeights[lj]); bondedEn[lj] = torEnergy[winner]; oneFour[lj] = nonbonded_1_4[winner]; - //convert chosen torsion to 3D positions - RotationMatrix spin = RotationMatrix::FromAxisAngle(-torsion[winner], - cross, tensor); + // convert chosen torsion to 3D positions + RotationMatrix spin = + RotationMatrix::FromAxisAngle(-torsion[winner], cross, tensor); for (uint b = 0; b < hed.NumBond(); ++b) { - //find positions + // find positions positions[b].Set(lj, spin.Apply(positions[b][0])); positions[b].Add(lj, center); } @@ -254,52 +238,51 @@ void DCLinkedCycle::BuildNew(TrialMol& newMol, uint molIndex) double stepWeight = EvalLJ(newMol, molIndex); uint winner = prng.PickWeighted(ljWeights, nLJTrials, stepWeight); - for(uint b = 0; b < hed.NumBond(); ++b) { - if(!newMol.AtomExists(hed.Bonded(b))) + for (uint b = 0; b < hed.NumBond(); ++b) { + if (!newMol.AtomExists(hed.Bonded(b))) newMol.AddAtom(hed.Bonded(b), positions[b][winner]); newMol.AddBonds(hed.Bonded(b), hed.Focus()); } - //In ring, we will miss the dihedral for existed bonds - //Calculate the dihedral and 1-4 interaction for existed bonds - for(uint b = 0; b < hed.NumBond(); ++b) { - if(bExist[b]) { + // In ring, we will miss the dihedral for existed bonds + // Calculate the dihedral and 1-4 interaction for existed bonds + for (uint b = 0; b < hed.NumBond(); ++b) { + if (bExist[b]) { CaclIntraEnergy(newMol, b, molIndex); } } newMol.UpdateOverlap(overlap[winner]); - newMol.AddEnergy(Energy(bondedEn[winner] + hed.GetEnergy() + bondEnergy, - nonbonded[winner] + hed.GetNonBondedEn() + - oneFour[winner], inter[winner], real[winner], - 0.0, 0.0, 0.0)); + newMol.AddEnergy( + Energy(bondedEn[winner] + hed.GetEnergy() + bondEnergy, + nonbonded[winner] + hed.GetNonBondedEn() + oneFour[winner], + inter[winner], real[winner], 0.0, 0.0, 0.0)); newMol.MultWeight(hed.GetWeight()); newMol.MultWeight(stepWeight / nLJTrials); } -void DCLinkedCycle::BuildOld(TrialMol& oldMol, uint molIndex) -{ - PRNG& prng = data->prng; +void DCLinkedCycle::BuildOld(TrialMol &oldMol, uint molIndex) { + PRNG &prng = data->prng; // const CalculateEnergy& calc = data->calc; - const Forcefield& ff = data->ff; - double* torsion = data->angles; - double* torWeights = data->angleWeights; - double* torEnergy = data->angleEnergy; - double* ljWeights = data->ljWeights; - double* bondedEn = data->bonded; - double* inter = data->inter; - double* nonbonded = data->nonbonded; - double* nonbonded_1_4 = data->nonbonded_1_4; - double* real = data->real; - double* oneFour = data->oneFour; - bool* overlap = data->overlap; + const Forcefield &ff = data->ff; + double *torsion = data->angles; + double *torWeights = data->angleWeights; + double *torEnergy = data->angleEnergy; + double *ljWeights = data->ljWeights; + double *bondedEn = data->bonded; + double *inter = data->inter; + double *nonbonded = data->nonbonded; + double *nonbonded_1_4 = data->nonbonded_1_4; + double *real = data->real; + double *oneFour = data->oneFour; + bool *overlap = data->overlap; uint nDihTrials = data->nDihTrials; uint nLJTrials; - if(prevBondedRing == -1) { - //we can perform trial + if (prevBondedRing == -1) { + // we can perform trial nLJTrials = data->nLJTrialsNth; } else { - //it is in the body of ring, no trial + // it is in the body of ring, no trial nLJTrials = 1; } @@ -309,61 +292,60 @@ void DCLinkedCycle::BuildOld(TrialMol& oldMol, uint molIndex) std::fill_n(oneFour, nLJTrials, 0.0); std::fill_n(overlap, nLJTrials, false); - //get info about existing geometry + // get info about existing geometry oldMol.SetBasis(hed.Focus(), hed.Prev()); - //Calculate OldMol Bond Energy & - //Calculate phi weight for nTrials using actual theta of OldMol + // Calculate OldMol Bond Energy & + // Calculate phi weight for nTrials using actual theta of OldMol hed.ConstrainedAnglesOld(data->nAngleTrials - 1, oldMol, molIndex); const XYZ center = oldMol.AtomPosition(hed.Focus()); - XYZArray* positions = data->multiPositions; + XYZArray *positions = data->multiPositions; double prevPhi[MAX_BONDS]; for (uint i = 0; i < hed.NumBond(); ++i) { - //get position and shift to origin + // get position and shift to origin positions[i].Set(0, oldMol.AtomPosition(hed.Bonded(i))); data->axes.UnwrapPBC(positions[i], 0, 1, oldMol.GetBox(), center); positions[i].Add(0, -center); } for (uint i = 0; i < nPrevBonds; ++i) { double t; - //not using theta, so this is a wasted cos and sqrt + // not using theta, so this is a wasted cos and sqrt oldMol.OldThetaAndPhi(prevBonded[i], hed.Prev(), t, prevPhi[i]); } - if(prevBondedRing != -1) { - //calculate dihedral in ring using bCoords + if (prevBondedRing != -1) { + // calculate dihedral in ring using bCoords double phi = CalcDih(oldMol, hed.Bonded(focBondedRing), hed.Focus(), hed.Prev(), prevBonded[prevBondedRing]); // find the torsion that give the same dihedral in the ring torDiff = phi - (hed.Phi(focBondedRing) - prevPhi[prevBondedRing]); } - XYZ rotationAxis = oldMol.AtomPosition(hed.Focus()) - - oldMol.AtomPosition(hed.Prev()); + XYZ rotationAxis = + oldMol.AtomPosition(hed.Focus()) - oldMol.AtomPosition(hed.Prev()); rotationAxis = data->axes.MinImage(rotationAxis, oldMol.GetBox()); rotationAxis *= (1 / rotationAxis.Length()); RotationMatrix cross = RotationMatrix::CrossProduct(rotationAxis); RotationMatrix tensor = RotationMatrix::TensorProduct(rotationAxis); - //counting backward to preserve prototype + // counting backward to preserve prototype for (uint lj = nLJTrials; lj-- > 1;) { ChooseTorsion(oldMol, molIndex, prevPhi, cross, tensor); - ljWeights[lj] = std::accumulate(torWeights, torWeights + nDihTrials, - 0.0); + ljWeights[lj] = std::accumulate(torWeights, torWeights + nDihTrials, 0.0); uint winner = prng.PickWeighted(torWeights, nDihTrials, ljWeights[lj]); bondedEn[lj] = torEnergy[winner]; oneFour[lj] = nonbonded_1_4[winner]; - //convert chosen torsion to 3D positions + // convert chosen torsion to 3D positions RotationMatrix spin = - RotationMatrix::FromAxisAngle(-torsion[winner], cross, tensor); + RotationMatrix::FromAxisAngle(-torsion[winner], cross, tensor); for (uint b = 0; b < hed.NumBond(); ++b) { - //find positions + // find positions positions[b].Set(lj, spin.Apply(positions[b][0])); positions[b].Add(lj, center); } } - //for actual atom position, we perform nDihTrials - 1 dihedral trial + // for actual atom position, we perform nDihTrials - 1 dihedral trial ljWeights[0] = 0.0; for (uint tor = 0; tor < nDihTrials; ++tor) { - //No trial torsion if it is not free end - if(prevBondedRing == -1) { + // No trial torsion if it is not free end + if (prevBondedRing == -1) { torsion[tor] = (tor == 0) ? 0.0 : data->prng.rand(2.0 * M_PI); } else { torsion[tor] = 0.0; @@ -373,25 +355,24 @@ void DCLinkedCycle::BuildOld(TrialMol& oldMol, uint molIndex) for (uint b = 0; b < hed.NumBond(); ++b) { double trialPhi = hed.Phi(b) + torsion[tor]; XYZ bondedC; - if(oldMol.OneFour()) { - //convert chosen torsion to 3D positions for bonded atoms to focus - RotationMatrix spin = RotationMatrix::FromAxisAngle(-torsion[tor], - cross, tensor); + if (oldMol.OneFour()) { + // convert chosen torsion to 3D positions for bonded atoms to focus + RotationMatrix spin = + RotationMatrix::FromAxisAngle(-torsion[tor], cross, tensor); bondedC = spin.Apply(positions[b][0]) + center; } for (uint p = 0; p < nPrevBonds; ++p) { - if(oldMol.OneFour()) { - double distSq = oldMol.DistSq(bondedC, - oldMol.AtomPosition(prevBonded[p])); - nonbonded_1_4[tor] += - data->calc.IntraEnergy_1_4(distSq, prevBonded[p], - hed.Bonded(b), molIndex); - if(std::isnan(nonbonded_1_4[tor])) + if (oldMol.OneFour()) { + double distSq = + oldMol.DistSq(bondedC, oldMol.AtomPosition(prevBonded[p])); + nonbonded_1_4[tor] += data->calc.IntraEnergy_1_4( + distSq, prevBonded[p], hed.Bonded(b), molIndex); + if (std::isnan(nonbonded_1_4[tor])) nonbonded_1_4[tor] = num::BIGNUM; } - torEnergy[tor] += ff.dihedrals.Calc(dihKinds[b][p], - trialPhi - prevPhi[p]); + torEnergy[tor] += + ff.dihedrals.Calc(dihKinds[b][p], trialPhi - prevPhi[p]); } } ljWeights[0] += exp(-ff.beta * (torEnergy[tor] + nonbonded_1_4[tor])); @@ -405,15 +386,15 @@ void DCLinkedCycle::BuildOld(TrialMol& oldMol, uint molIndex) } double stepWeight = EvalLJ(oldMol, molIndex); - for(uint b = 0; b < hed.NumBond(); ++b) { + for (uint b = 0; b < hed.NumBond(); ++b) { oldMol.ConfirmOldAtom(hed.Bonded(b)); oldMol.AddBonds(hed.Bonded(b), hed.Focus()); } - //In ring, we will miss the dihedral for existed bonds - //Calculate the dihedral and 1-4 interaction for existed bonds - for(uint b = 0; b < hed.NumBond(); ++b) { - if(bExist[b]) { + // In ring, we will miss the dihedral for existed bonds + // Calculate the dihedral and 1-4 interaction for existed bonds + for (uint b = 0; b < hed.NumBond(); ++b) { + if (bExist[b]) { CaclIntraEnergy(oldMol, b, molIndex); } } @@ -427,19 +408,18 @@ void DCLinkedCycle::BuildOld(TrialMol& oldMol, uint molIndex) oldMol.MultWeight(stepWeight / nLJTrials); } -double DCLinkedCycle::EvalLJ(TrialMol& mol, uint molIndex) -{ - double* inter = data->inter; - double* nonbonded = data->nonbonded; - double* real = data->real; - bool* overlap = data->overlap; - XYZArray* positions = data->multiPositions; +double DCLinkedCycle::EvalLJ(TrialMol &mol, uint molIndex) { + double *inter = data->inter; + double *nonbonded = data->nonbonded; + double *real = data->real; + bool *overlap = data->overlap; + XYZArray *positions = data->multiPositions; uint nLJTrials; - if(prevBondedRing == -1) { - //we can perform trial + if (prevBondedRing == -1) { + // we can perform trial nLJTrials = data->nLJTrialsNth; } else { - //it is in the body of ring, no trial + // it is in the body of ring, no trial nLJTrials = 1; } @@ -448,37 +428,36 @@ double DCLinkedCycle::EvalLJ(TrialMol& mol, uint molIndex) std::fill_n(real, nLJTrials, 0.0); for (uint b = 0; b < hed.NumBond(); ++b) { - //Avoid double calculating energy for existed atom - if(mol.AtomExists(hed.Bonded(b))) { + // Avoid double calculating energy for existed atom + if (mol.AtomExists(hed.Bonded(b))) { continue; } data->calc.ParticleInter(inter, real, positions[b], overlap, hed.Bonded(b), molIndex, mol.GetBox(), nLJTrials); - data->calc.ParticleNonbonded(nonbonded, mol, positions[b], - hed.Bonded(b), mol.GetBox(), nLJTrials); + data->calc.ParticleNonbonded(nonbonded, mol, positions[b], hed.Bonded(b), + mol.GetBox(), nLJTrials); } double stepWeight = 0; for (uint lj = 0; lj < nLJTrials; ++lj) { - data->ljWeights[lj] *= exp(-data->ff.beta * - (inter[lj] + nonbonded[lj] + real[lj])); + data->ljWeights[lj] *= + exp(-data->ff.beta * (inter[lj] + nonbonded[lj] + real[lj])); stepWeight += data->ljWeights[lj]; } return stepWeight; } -void DCLinkedCycle::ChooseTorsion(TrialMol& mol, uint molIndex, - double prevPhi[], RotationMatrix& cross, - RotationMatrix& tensor) -{ - double* torsion = data->angles; - double* torEnergy = data->angleEnergy; - double* torWeights = data->angleWeights; - double* nonbonded_1_4 = data->nonbonded_1_4; +void DCLinkedCycle::ChooseTorsion(TrialMol &mol, uint molIndex, + double prevPhi[], RotationMatrix &cross, + RotationMatrix &tensor) { + double *torsion = data->angles; + double *torEnergy = data->angleEnergy; + double *torWeights = data->angleWeights; + double *nonbonded_1_4 = data->nonbonded_1_4; uint nDihTrials = data->nDihTrials; - const Forcefield& ff = data->ff; - //To get the information if initial posotion before applying torsion - XYZArray* positions = data->multiPositions; + const Forcefield &ff = data->ff; + // To get the information if initial posotion before applying torsion + XYZArray *positions = data->multiPositions; std::fill_n(torsion, data->nDihTrials, 0.0); std::fill_n(torWeights, data->nDihTrials, 0.0); @@ -486,9 +465,9 @@ void DCLinkedCycle::ChooseTorsion(TrialMol& mol, uint molIndex, std::fill_n(nonbonded_1_4, data->nDihTrials, 0.0); const XYZ center = mol.AtomPosition(hed.Focus()); - //select torsion based on all dihedral angles + // select torsion based on all dihedral angles for (uint tor = 0; tor < nDihTrials; ++tor) { - if(prevBondedRing != -1) { + if (prevBondedRing != -1) { torsion[tor] = torDiff; } else { torsion[tor] = data->prng.rand(2.0 * M_PI); @@ -498,47 +477,46 @@ void DCLinkedCycle::ChooseTorsion(TrialMol& mol, uint molIndex, for (uint b = 0; b < hed.NumBond(); ++b) { double trialPhi = hed.Phi(b) + torsion[tor]; XYZ bondedC; - if(mol.OneFour()) { - //convert chosen torsion to 3D positions for bonded atoms to focus - RotationMatrix spin = RotationMatrix::FromAxisAngle(-torsion[tor], - cross, tensor); + if (mol.OneFour()) { + // convert chosen torsion to 3D positions for bonded atoms to focus + RotationMatrix spin = + RotationMatrix::FromAxisAngle(-torsion[tor], cross, tensor); bondedC = spin.Apply(positions[b][0]) + center; } for (uint p = 0; p < nPrevBonds; ++p) { - if(mol.OneFour()) { + if (mol.OneFour()) { double distSq = mol.DistSq(bondedC, mol.AtomPosition(prevBonded[p])); - nonbonded_1_4[tor] += - data->calc.IntraEnergy_1_4(distSq, prevBonded[p], - hed.Bonded(b), molIndex); - if(std::isnan(nonbonded_1_4[tor])) + nonbonded_1_4[tor] += data->calc.IntraEnergy_1_4( + distSq, prevBonded[p], hed.Bonded(b), molIndex); + if (std::isnan(nonbonded_1_4[tor])) nonbonded_1_4[tor] = num::BIGNUM; } - torEnergy[tor] += ff.dihedrals.Calc(dihKinds[b][p], trialPhi - prevPhi[p]); + torEnergy[tor] += + ff.dihedrals.Calc(dihKinds[b][p], trialPhi - prevPhi[p]); } } torWeights[tor] = exp(-ff.beta * (torEnergy[tor] + nonbonded_1_4[tor])); } } -void DCLinkedCycle::CaclIntraEnergy(TrialMol& mol, const uint bIdx, - const uint molIndex) -{ +void DCLinkedCycle::CaclIntraEnergy(TrialMol &mol, const uint bIdx, + const uint molIndex) { double dihEnergy = 0.0; double nonBondedEn = 0.0; uint size = bondedFocusDih[bIdx].size(); const std::vector &dih = bondedFocusDih[bIdx]; - for(uint d = 0; d < size; d++) { - //We know that a1(bonded[i]) and a2(focus) already exist - if(mol.AtomExists(dih[d].a0) && mol.AtomExists(dih[d].a3)) { + for (uint d = 0; d < size; d++) { + // We know that a1(bonded[i]) and a2(focus) already exist + if (mol.AtomExists(dih[d].a0) && mol.AtomExists(dih[d].a3)) { double phi = mol.GetPhi(dih[d].a0, dih[d].a1, dih[d].a2, dih[d].a3); dihEnergy += data->ff.dihedrals.Calc(dih[d].kind, phi); - if(mol.OneFour()) { + if (mol.OneFour()) { double distSq = mol.DistSq(mol.AtomPosition(dih[d].a0), mol.AtomPosition(dih[d].a3)); - nonBondedEn += data->calc.IntraEnergy_1_4(distSq, dih[d].a0, dih[d].a3, - molIndex); + nonBondedEn += + data->calc.IntraEnergy_1_4(distSq, dih[d].a0, dih[d].a3, molIndex); } } } @@ -547,5 +525,4 @@ void DCLinkedCycle::CaclIntraEnergy(TrialMol& mol, const uint bIdx, mol.AddEnergy(Energy(dihEnergy, nonBondedEn, 0.0, 0.0, 0.0, 0.0, 0.0)); } - -} +} // namespace cbmc diff --git a/src/cbmc/DCLinkedCycle.h b/src/cbmc/DCLinkedCycle.h index 93af43d91..1a16c781a 100644 --- a/src/cbmc/DCLinkedCycle.h +++ b/src/cbmc/DCLinkedCycle.h @@ -1,73 +1,66 @@ -/******************************************************************************* -GPU OPTIMIZED MONTE CARLO (GOMC) 2.70 -Copyright (C) 2018 GOMC Group -A copy of the GNU General Public License can be found in the COPYRIGHT.txt -along with this program, also can be found at . -********************************************************************************/ +/****************************************************************************** +GPU OPTIMIZED MONTE CARLO (GOMC) Copyright (C) GOMC Group +A copy of the MIT License can be found in License.txt with this program or at +. +******************************************************************************/ #ifndef DCLINKEDCYCLE_H #define DCLINKEDCYCLE_H -#include "DCComponent.h" #include "CBMC.h" +#include "DCComponent.h" #include "DCHedronCycle.h" #include "TransformMatrix.h" -namespace mol_setup -{ +namespace mol_setup { class MolKind; } -namespace cbmc -{ +namespace cbmc { class DCData; -class DCLinkedCycle : public DCComponent -{ +class DCLinkedCycle : public DCComponent { public: - DCLinkedCycle(DCData* data, const mol_setup::MolKind& kind, + DCLinkedCycle(DCData *data, const mol_setup::MolKind &kind, std::vector cycAtoms, uint focus, uint prev); - void PrepareNew(TrialMol& newMol, uint molIndex); - void PrepareOld(TrialMol& oldMol, uint molIndex); - void BuildOld(TrialMol& oldMol, uint molIndex); - void BuildNew(TrialMol& newMol, uint molIndex); - void SetBondLengthNew(TrialMol& newMol); - void SetBondLengthOld(TrialMol& oldMol); + void PrepareNew(TrialMol &newMol, uint molIndex); + void PrepareOld(TrialMol &oldMol, uint molIndex); + void BuildOld(TrialMol &oldMol, uint molIndex); + void BuildNew(TrialMol &newMol, uint molIndex); + void SetBondLengthNew(TrialMol &newMol); + void SetBondLengthOld(TrialMol &oldMol); - DCComponent* Clone() - { - return new DCLinkedCycle(*this); - }; + DCComponent *Clone() { return new DCLinkedCycle(*this); }; private: - void ChooseTorsion(TrialMol& mol, uint molIndex, double prevPhi[], - RotationMatrix& cross, RotationMatrix& tensor); - double EvalLJ(TrialMol& mol, uint molIndex); - //Calculate the dihedral using bCoords - double CalcDih(TrialMol& mol, uint a0, uint a1, uint a2, uint a3); - void CaclIntraEnergy(TrialMol& mol, const uint bIdx, const uint molIndex); + void ChooseTorsion(TrialMol &mol, uint molIndex, double prevPhi[], + RotationMatrix &cross, RotationMatrix &tensor); + double EvalLJ(TrialMol &mol, uint molIndex); + // Calculate the dihedral using bCoords + double CalcDih(TrialMol &mol, uint a0, uint a1, uint a2, uint a3); + void CaclIntraEnergy(TrialMol &mol, const uint bIdx, const uint molIndex); - DCData* data; + DCData *data; DCHedronCycle hed; uint nPrevBonds; uint prevBonded[MAX_BONDS]; - //kind[bonded][previous] + // kind[bonded][previous] uint dihKinds[MAX_BONDS][MAX_BONDS]; - //Used in finding the atom bonded to prev and focus and both are in the ring + // Used in finding the atom bonded to prev and focus and both are in the ring int prevBondedRing, focBondedRing; - //Calculate torsion difference to match ring dihedral + // Calculate torsion difference to match ring dihedral double torDiff; - //bond energy of built branch + // bond energy of built branch double bondEnergy; - //bond length of prev bonded to focus + // bond length of prev bonded to focus double anchorBond, anchorBondOld; - //bond length of atom bonded to focus + // bond length of atom bonded to focus double bondLength[MAX_BONDS]; double bondLengthOld[MAX_BONDS]; - //bondKind between bonded[i] and focus + // bondKind between bonded[i] and focus uint bondKinds[MAX_BONDS]; bool bondedInRing[MAX_BONDS]; - std::vector< std::vector > bondedFocusDih; + std::vector> bondedFocusDih; std::vector bExist; }; -} -#endif +} // namespace cbmc +#endif /*DCLINKEDCYCLE_H*/ diff --git a/src/cbmc/DCLinkedHedron.cpp b/src/cbmc/DCLinkedHedron.cpp index 4ae413280..228e63bd8 100644 --- a/src/cbmc/DCLinkedHedron.cpp +++ b/src/cbmc/DCLinkedHedron.cpp @@ -1,54 +1,46 @@ -/******************************************************************************* -GPU OPTIMIZED MONTE CARLO (GOMC) 2.70 -Copyright (C) 2018 GOMC Group -A copy of the GNU General Public License can be found in the COPYRIGHT.txt -along with this program, also can be found at . -********************************************************************************/ -#define _USE_MATH_DEFINES -#include +/****************************************************************************** +GPU OPTIMIZED MONTE CARLO (GOMC) Copyright (C) GOMC Group +A copy of the MIT License can be found in License.txt with this program or at +. +******************************************************************************/ #include "DCLinkedHedron.h" + +#include +#include + #include "DCData.h" -#include "TrialMol.h" -#include "MolSetup.h" #include "Forcefield.h" -#include "PRNG.h" +#include "MolSetup.h" #include "NumLib.h" -#include -#include +#include "PRNG.h" +#include "TrialMol.h" -namespace -{ +namespace { struct FindA1 { - FindA1(uint x) : x(x) {}; - bool operator()(const mol_setup::Bond& b) - { - return (b.a1 == x); - } + FindA1(uint x) : x(x){}; + bool operator()(const mol_setup::Bond &b) { return (b.a1 == x); } uint x; }; struct FindDih { FindDih(uint x, uint y) : x(x), y(y) {} uint x, y; - bool operator()(const mol_setup::Dihedral d) - { + bool operator()(const mol_setup::Dihedral d) { return (d.a0 == x && d.a3 == y) || (d.a0 == y && d.a3 == x); } }; -} +} // namespace -namespace cbmc -{ -DCLinkedHedron::DCLinkedHedron -(DCData* data, const mol_setup::MolKind& kind, uint focus, uint prev) - : data(data), hed(data, kind, focus, prev) -{ +namespace cbmc { +DCLinkedHedron::DCLinkedHedron(DCData *data, const mol_setup::MolKind &kind, + uint focus, uint prev) + : data(data), hed(data, kind, focus, prev) { using namespace mol_setup; std::vector onFocus = AtomBonds(kind, hed.Focus()); onFocus.erase(remove_if(onFocus.begin(), onFocus.end(), FindA1(prev)), onFocus.end()); - //Find the atoms bonded to focus, except prev + // Find the atoms bonded to focus, except prev for (uint i = 0; i < hed.NumBond(); ++i) { bondKinds[i] = onFocus[i].kind; } @@ -58,133 +50,125 @@ DCLinkedHedron::DCLinkedHedron onPrev.end()); nPrevBonds = onPrev.size(); - for(uint i = 0; i < nPrevBonds; ++i) { + for (uint i = 0; i < nPrevBonds; ++i) { prevBonded[i] = onPrev[i].a1; } std::vector dihs = DihsOnBond(kind, hed.Focus(), hed.Prev()); - for(uint i = 0; i < hed.NumBond(); ++i) { - for(uint j = 0; j < nPrevBonds; ++j) { - std::vector::const_iterator match = - find_if(dihs.begin(), dihs.end(), FindDih(hed.Bonded(i), - prevBonded[j])); + for (uint i = 0; i < hed.NumBond(); ++i) { + for (uint j = 0; j < nPrevBonds; ++j) { + std::vector::const_iterator match = find_if( + dihs.begin(), dihs.end(), FindDih(hed.Bonded(i), prevBonded[j])); assert(match != dihs.end()); dihKinds[i][j] = match->kind; } } - if(data->nLJTrialsNth < 1) { + if (data->nLJTrialsNth < 1) { std::cout << "Error: CBMC secondary atom trials must be greater than 0.\n"; exit(EXIT_FAILURE); } - if(data->nDihTrials < 1) { + if (data->nDihTrials < 1) { std::cout << "Error: CBMC dihedral trials must be greater than 0.\n"; exit(EXIT_FAILURE); } - } -void DCLinkedHedron::PrepareNew(TrialMol& newMol, uint molIndex) -{ - //Get new bond information +void DCLinkedHedron::PrepareNew(TrialMol &newMol, uint molIndex) { + // Get new bond information SetBondLengthNew(newMol); hed.SetBondNew(bondLength, anchorBond); hed.PrepareNew(newMol, molIndex); bondEnergy = 0.0; - for(uint i = 0; i < hed.NumBond(); ++i) { + for (uint i = 0; i < hed.NumBond(); ++i) { bondEnergy += data->ff.bonds.Calc(bondKinds[i], bondLength[i]); } } -void DCLinkedHedron::PrepareOld(TrialMol& oldMol, uint molIndex) -{ - //Get old bond information +void DCLinkedHedron::PrepareOld(TrialMol &oldMol, uint molIndex) { + // Get old bond information SetBondLengthOld(oldMol); hed.SetBondOld(bondLengthOld, anchorBondOld); hed.PrepareOld(oldMol, molIndex); bondEnergy = 0.0; - for(uint i = 0; i < hed.NumBond(); ++i) { + for (uint i = 0; i < hed.NumBond(); ++i) { bondEnergy += data->ff.bonds.Calc(bondKinds[i], bondLengthOld[i]); } } -void DCLinkedHedron::SetBondLengthNew(TrialMol& newMol) -{ - for(uint i = 0; i < hed.NumBond(); ++i) { +void DCLinkedHedron::SetBondLengthNew(TrialMol &newMol) { + for (uint i = 0; i < hed.NumBond(); ++i) { bondLength[i] = data->ff.bonds.Length(bondKinds[i]); } - //anchorBond is built, we need the actual length - anchorBond = sqrt(newMol.OldDistSq(hed.Focus(), hed.Prev())); + // anchorBond is built, we need the actual length + anchorBond = sqrt(newMol.OldDistSq(hed.Focus(), hed.Prev())); } -void DCLinkedHedron::SetBondLengthOld(TrialMol& oldMol) -{ - for(uint i = 0; i < hed.NumBond(); ++i) { +void DCLinkedHedron::SetBondLengthOld(TrialMol &oldMol) { + for (uint i = 0; i < hed.NumBond(); ++i) { bondLengthOld[i] = sqrt(oldMol.OldDistSq(hed.Focus(), hed.Bonded(i))); } anchorBondOld = sqrt(oldMol.OldDistSq(hed.Focus(), hed.Prev())); } -void DCLinkedHedron::BuildNew(TrialMol& newMol, uint molIndex) -{ - PRNG& prng = data->prng; +void DCLinkedHedron::BuildNew(TrialMol &newMol, uint molIndex) { + PRNG &prng = data->prng; // const CalculateEnergy& calc = data->calc; // const Forcefield& ff = data->ff; uint nLJTrials = data->nLJTrialsNth; uint nDihTrials = data->nDihTrials; - double* torsion = data->angles; - double* torWeights = data->angleWeights; - double* torEnergy = data->angleEnergy; - double* ljWeights = data->ljWeights; - double* bondedEn = data->bonded; - double* inter = data->inter; - double* nonbonded = data->nonbonded; - double* nonbonded_1_4 = data->nonbonded_1_4; - double* real = data->real; - double* oneFour = data->oneFour; - bool* overlap = data->overlap; + double *torsion = data->angles; + double *torWeights = data->angleWeights; + double *torEnergy = data->angleEnergy; + double *ljWeights = data->ljWeights; + double *bondedEn = data->bonded; + double *inter = data->inter; + double *nonbonded = data->nonbonded; + double *nonbonded_1_4 = data->nonbonded_1_4; + double *real = data->real; + double *oneFour = data->oneFour; + bool *overlap = data->overlap; std::fill_n(ljWeights, nLJTrials, 0.0); std::fill_n(bondedEn, nLJTrials, 0.0); std::fill_n(oneFour, nLJTrials, 0.0); std::fill_n(overlap, nLJTrials, false); - //get info about existing geometry + // get info about existing geometry newMol.SetBasis(hed.Focus(), hed.Prev()); const XYZ center = newMol.AtomPosition(hed.Focus()); - XYZArray* positions = data->multiPositions; + XYZArray *positions = data->multiPositions; double prevPhi[MAX_BONDS]; for (uint i = 0; i < hed.NumBond(); ++i) { - //get position and shift to origin - positions[i].Set(0, newMol.RawRectCoords(bondLength[i], - hed.Theta(i), hed.Phi(i))); + // get position and shift to origin + positions[i].Set( + 0, newMol.RawRectCoords(bondLength[i], hed.Theta(i), hed.Phi(i))); } for (uint i = 0; i < nPrevBonds; ++i) { double th; - //not using theta, so this is a wasted cos and sqrt + // not using theta, so this is a wasted cos and sqrt newMol.OldThetaAndPhi(prevBonded[i], hed.Prev(), th, prevPhi[i]); } - XYZ rotationAxis = newMol.AtomPosition(hed.Focus()) - - newMol.AtomPosition(hed.Prev()); + XYZ rotationAxis = + newMol.AtomPosition(hed.Focus()) - newMol.AtomPosition(hed.Prev()); rotationAxis = data->axes.MinImage(rotationAxis, newMol.GetBox()); rotationAxis *= (1 / rotationAxis.Length()); RotationMatrix cross = RotationMatrix::CrossProduct(rotationAxis); RotationMatrix tensor = RotationMatrix::TensorProduct(rotationAxis); - //counting backward to preserve prototype + // counting backward to preserve prototype for (uint lj = nLJTrials; lj-- > 0;) { ChooseTorsion(newMol, molIndex, prevPhi, cross, tensor); - ljWeights[lj] = std::accumulate(torWeights, - torWeights + nDihTrials, 0.0); + ljWeights[lj] = std::accumulate(torWeights, torWeights + nDihTrials, 0.0); uint winner = prng.PickWeighted(torWeights, nDihTrials, ljWeights[lj]); bondedEn[lj] = torEnergy[winner]; oneFour[lj] = nonbonded_1_4[winner]; - //convert chosen torsion to 3D positions - RotationMatrix spin = RotationMatrix::FromAxisAngle(-torsion[winner], - cross, tensor); + // convert chosen torsion to 3D positions + RotationMatrix spin = + RotationMatrix::FromAxisAngle(-torsion[winner], cross, tensor); for (uint b = 0; b < hed.NumBond(); ++b) { - //find positions + // find positions positions[b].Set(lj, spin.Apply(positions[b][0])); positions[b].Add(lj, center); } @@ -196,37 +180,36 @@ void DCLinkedHedron::BuildNew(TrialMol& newMol, uint molIndex) double stepWeight = EvalLJ(newMol, molIndex); uint winner = prng.PickWeighted(ljWeights, nLJTrials, stepWeight); - for(uint b = 0; b < hed.NumBond(); ++b) { + for (uint b = 0; b < hed.NumBond(); ++b) { newMol.AddAtom(hed.Bonded(b), positions[b][winner]); newMol.AddBonds(hed.Bonded(b), hed.Focus()); } newMol.UpdateOverlap(overlap[winner]); - newMol.AddEnergy(Energy(bondedEn[winner] + hed.GetEnergy() + bondEnergy, - nonbonded[winner] + hed.GetNonBondedEn() + - oneFour[winner], inter[winner], real[winner], - 0.0, 0.0, 0.0)); + newMol.AddEnergy( + Energy(bondedEn[winner] + hed.GetEnergy() + bondEnergy, + nonbonded[winner] + hed.GetNonBondedEn() + oneFour[winner], + inter[winner], real[winner], 0.0, 0.0, 0.0)); newMol.MultWeight(hed.GetWeight()); newMol.MultWeight(stepWeight / nLJTrials); } -void DCLinkedHedron::BuildOld(TrialMol& oldMol, uint molIndex) -{ - PRNG& prng = data->prng; +void DCLinkedHedron::BuildOld(TrialMol &oldMol, uint molIndex) { + PRNG &prng = data->prng; // const CalculateEnergy& calc = data->calc; - const Forcefield& ff = data->ff; + const Forcefield &ff = data->ff; uint nLJTrials = data->nLJTrialsNth; uint nDihTrials = data->nDihTrials; - double* torsion = data->angles; - double* torWeights = data->angleWeights; - double* torEnergy = data->angleEnergy; - double* ljWeights = data->ljWeights; - double* bondedEn = data->bonded; - double* inter = data->inter; - double* nonbonded = data->nonbonded; - double* nonbonded_1_4 = data->nonbonded_1_4; - double* real = data->real; - double* oneFour = data->oneFour; - bool* overlap = data->overlap; + double *torsion = data->angles; + double *torWeights = data->angleWeights; + double *torEnergy = data->angleEnergy; + double *ljWeights = data->ljWeights; + double *bondedEn = data->bonded; + double *inter = data->inter; + double *nonbonded = data->nonbonded; + double *nonbonded_1_4 = data->nonbonded_1_4; + double *real = data->real; + double *oneFour = data->oneFour; + bool *overlap = data->overlap; std::fill_n(ljWeights, nLJTrials, 0.0); std::fill_n(bondedEn, nLJTrials, 0.0); @@ -234,45 +217,44 @@ void DCLinkedHedron::BuildOld(TrialMol& oldMol, uint molIndex) std::fill_n(oneFour, nLJTrials, 0.0); std::fill_n(overlap, nLJTrials, false); - //get info about existing geometry + // get info about existing geometry oldMol.SetBasis(hed.Focus(), hed.Prev()); - //Calculate OldMol Bond Energy & - //Calculate phi weight for nTrials using actual theta of OldMol + // Calculate OldMol Bond Energy & + // Calculate phi weight for nTrials using actual theta of OldMol hed.ConstrainedAnglesOld(data->nAngleTrials - 1, oldMol, molIndex); const XYZ center = oldMol.AtomPosition(hed.Focus()); - XYZArray* positions = data->multiPositions; + XYZArray *positions = data->multiPositions; double prevPhi[MAX_BONDS]; for (uint i = 0; i < hed.NumBond(); ++i) { - //get position and shift to origin + // get position and shift to origin positions[i].Set(0, oldMol.AtomPosition(hed.Bonded(i))); data->axes.UnwrapPBC(positions[i], 0, 1, oldMol.GetBox(), center); positions[i].Add(0, -center); } for (uint i = 0; i < nPrevBonds; ++i) { double t; - //not using theta, so this is a wasted cos and sqrt + // not using theta, so this is a wasted cos and sqrt oldMol.OldThetaAndPhi(prevBonded[i], hed.Prev(), t, prevPhi[i]); } - XYZ rotationAxis = oldMol.AtomPosition(hed.Focus()) - - oldMol.AtomPosition(hed.Prev()); + XYZ rotationAxis = + oldMol.AtomPosition(hed.Focus()) - oldMol.AtomPosition(hed.Prev()); rotationAxis = data->axes.MinImage(rotationAxis, oldMol.GetBox()); rotationAxis *= (1 / rotationAxis.Length()); RotationMatrix cross = RotationMatrix::CrossProduct(rotationAxis); RotationMatrix tensor = RotationMatrix::TensorProduct(rotationAxis); - //counting backward to preserve prototype + // counting backward to preserve prototype for (uint lj = nLJTrials; lj-- > 1;) { ChooseTorsion(oldMol, molIndex, prevPhi, cross, tensor); - ljWeights[lj] = std::accumulate(torWeights, torWeights + nDihTrials, - 0.0); + ljWeights[lj] = std::accumulate(torWeights, torWeights + nDihTrials, 0.0); uint winner = prng.PickWeighted(torWeights, nDihTrials, ljWeights[lj]); bondedEn[lj] = torEnergy[winner]; oneFour[lj] = nonbonded_1_4[winner]; - //convert chosen torsion to 3D positions + // convert chosen torsion to 3D positions RotationMatrix spin = - RotationMatrix::FromAxisAngle(-torsion[winner], cross, tensor); + RotationMatrix::FromAxisAngle(-torsion[winner], cross, tensor); for (uint b = 0; b < hed.NumBond(); ++b) { - //find positions + // find positions positions[b].Set(lj, spin.Apply(positions[b][0])); positions[b].Add(lj, center); } @@ -285,25 +267,24 @@ void DCLinkedHedron::BuildOld(TrialMol& oldMol, uint molIndex) for (uint b = 0; b < hed.NumBond(); ++b) { double trialPhi = hed.Phi(b) + torsion[tor]; XYZ bondedC; - if(oldMol.OneFour()) { - //convert chosen torsion to 3D positions for bonded atoms to focus - RotationMatrix spin = RotationMatrix::FromAxisAngle(-torsion[tor], - cross, tensor); + if (oldMol.OneFour()) { + // convert chosen torsion to 3D positions for bonded atoms to focus + RotationMatrix spin = + RotationMatrix::FromAxisAngle(-torsion[tor], cross, tensor); bondedC = spin.Apply(positions[b][0]) + center; } for (uint p = 0; p < nPrevBonds; ++p) { - if(oldMol.OneFour()) { - double distSq = oldMol.DistSq(bondedC, - oldMol.AtomPosition(prevBonded[p])); - nonbonded_1_4[tor] += - data->calc.IntraEnergy_1_4(distSq, prevBonded[p], - hed.Bonded(b), molIndex); - if(std::isnan(nonbonded_1_4[tor])) + if (oldMol.OneFour()) { + double distSq = + oldMol.DistSq(bondedC, oldMol.AtomPosition(prevBonded[p])); + nonbonded_1_4[tor] += data->calc.IntraEnergy_1_4( + distSq, prevBonded[p], hed.Bonded(b), molIndex); + if (std::isnan(nonbonded_1_4[tor])) nonbonded_1_4[tor] = num::BIGNUM; } - torEnergy[tor] += ff.dihedrals.Calc(dihKinds[b][p], - trialPhi - prevPhi[p]); + torEnergy[tor] += + ff.dihedrals.Calc(dihKinds[b][p], trialPhi - prevPhi[p]); } } ljWeights[0] += exp(-ff.beta * (torEnergy[tor] + nonbonded_1_4[tor])); @@ -316,7 +297,7 @@ void DCLinkedHedron::BuildOld(TrialMol& oldMol, uint molIndex) data->axes.WrapPBC(positions[b], oldMol.GetBox()); } double stepWeight = EvalLJ(oldMol, molIndex); - for(uint b = 0; b < hed.NumBond(); ++b) { + for (uint b = 0; b < hed.NumBond(); ++b) { oldMol.ConfirmOldAtom(hed.Bonded(b)); oldMol.AddBonds(hed.Bonded(b), hed.Focus()); } @@ -329,14 +310,13 @@ void DCLinkedHedron::BuildOld(TrialMol& oldMol, uint molIndex) oldMol.MultWeight(stepWeight / nLJTrials); } -double DCLinkedHedron::EvalLJ(TrialMol& mol, uint molIndex) -{ +double DCLinkedHedron::EvalLJ(TrialMol &mol, uint molIndex) { uint nLJTrials = data->nLJTrialsNth; - double* inter = data->inter; - double* nonbonded = data->nonbonded; - double* real = data->real; - bool* overlap = data->overlap; - XYZArray* positions = data->multiPositions; + double *inter = data->inter; + double *nonbonded = data->nonbonded; + double *real = data->real; + bool *overlap = data->overlap; + XYZArray *positions = data->multiPositions; std::fill_n(data->inter, nLJTrials, 0.0); std::fill_n(data->nonbonded, nLJTrials, 0.0); @@ -346,30 +326,29 @@ double DCLinkedHedron::EvalLJ(TrialMol& mol, uint molIndex) data->calc.ParticleInter(inter, real, positions[b], overlap, hed.Bonded(b), molIndex, mol.GetBox(), nLJTrials); - data->calc.ParticleNonbonded(nonbonded, mol, positions[b], - hed.Bonded(b), mol.GetBox(), nLJTrials); + data->calc.ParticleNonbonded(nonbonded, mol, positions[b], hed.Bonded(b), + mol.GetBox(), nLJTrials); } double stepWeight = 0; for (uint lj = 0; lj < nLJTrials; ++lj) { - data->ljWeights[lj] *= exp(-data->ff.beta * - (inter[lj] + nonbonded[lj] + real[lj])); + data->ljWeights[lj] *= + exp(-data->ff.beta * (inter[lj] + nonbonded[lj] + real[lj])); stepWeight += data->ljWeights[lj]; } return stepWeight; } -void DCLinkedHedron::ChooseTorsion(TrialMol& mol, uint molIndex, - double prevPhi[], RotationMatrix& cross, - RotationMatrix& tensor) -{ - double* torsion = data->angles; - double* torEnergy = data->angleEnergy; - double* torWeights = data->angleWeights; - double* nonbonded_1_4 = data->nonbonded_1_4; +void DCLinkedHedron::ChooseTorsion(TrialMol &mol, uint molIndex, + double prevPhi[], RotationMatrix &cross, + RotationMatrix &tensor) { + double *torsion = data->angles; + double *torEnergy = data->angleEnergy; + double *torWeights = data->angleWeights; + double *nonbonded_1_4 = data->nonbonded_1_4; uint nDihTrials = data->nDihTrials; - const Forcefield& ff = data->ff; - //To get the information if initial posotion before applying torsion - XYZArray* positions = data->multiPositions; + const Forcefield &ff = data->ff; + // To get the information if initial posotion before applying torsion + XYZArray *positions = data->multiPositions; std::fill_n(torsion, data->nDihTrials, 0.0); std::fill_n(torWeights, data->nDihTrials, 0.0); @@ -377,7 +356,7 @@ void DCLinkedHedron::ChooseTorsion(TrialMol& mol, uint molIndex, std::fill_n(nonbonded_1_4, data->nDihTrials, 0.0); const XYZ center = mol.AtomPosition(hed.Focus()); - //select torsion based on all dihedral angles + // select torsion based on all dihedral angles for (uint tor = 0; tor < nDihTrials; ++tor) { torsion[tor] = data->prng.rand(2.0 * M_PI); torEnergy[tor] = 0.0; @@ -385,30 +364,28 @@ void DCLinkedHedron::ChooseTorsion(TrialMol& mol, uint molIndex, for (uint b = 0; b < hed.NumBond(); ++b) { double trialPhi = hed.Phi(b) + torsion[tor]; XYZ bondedC; - if(mol.OneFour()) { - //convert chosen torsion to 3D positions for bonded atoms to focus - RotationMatrix spin = RotationMatrix::FromAxisAngle(-torsion[tor], - cross, tensor); + if (mol.OneFour()) { + // convert chosen torsion to 3D positions for bonded atoms to focus + RotationMatrix spin = + RotationMatrix::FromAxisAngle(-torsion[tor], cross, tensor); bondedC = spin.Apply(positions[b][0]) + center; } for (uint p = 0; p < nPrevBonds; ++p) { - if(mol.OneFour()) { + if (mol.OneFour()) { double distSq = mol.DistSq(bondedC, mol.AtomPosition(prevBonded[p])); - nonbonded_1_4[tor] += - data->calc.IntraEnergy_1_4(distSq, prevBonded[p], - hed.Bonded(b), molIndex); - if(std::isnan(nonbonded_1_4[tor])) + nonbonded_1_4[tor] += data->calc.IntraEnergy_1_4( + distSq, prevBonded[p], hed.Bonded(b), molIndex); + if (std::isnan(nonbonded_1_4[tor])) nonbonded_1_4[tor] = num::BIGNUM; } - torEnergy[tor] += ff.dihedrals.Calc(dihKinds[b][p], - trialPhi - prevPhi[p]); + torEnergy[tor] += + ff.dihedrals.Calc(dihKinds[b][p], trialPhi - prevPhi[p]); } } torWeights[tor] = exp(-ff.beta * (torEnergy[tor] + nonbonded_1_4[tor])); } } - -} +} // namespace cbmc diff --git a/src/cbmc/DCLinkedHedron.h b/src/cbmc/DCLinkedHedron.h index de9d7a258..62e5b6ece 100644 --- a/src/cbmc/DCLinkedHedron.h +++ b/src/cbmc/DCLinkedHedron.h @@ -1,61 +1,54 @@ -/******************************************************************************* -GPU OPTIMIZED MONTE CARLO (GOMC) 2.70 -Copyright (C) 2018 GOMC Group -A copy of the GNU General Public License can be found in the COPYRIGHT.txt -along with this program, also can be found at . -********************************************************************************/ +/****************************************************************************** +GPU OPTIMIZED MONTE CARLO (GOMC) Copyright (C) GOMC Group +A copy of the MIT License can be found in License.txt with this program or at +. +******************************************************************************/ #ifndef DCLINKEDHEDRON_H #define DCLINKEDHEDRON_H -#include "DCComponent.h" #include "CBMC.h" +#include "DCComponent.h" #include "DCHedron.h" #include "TransformMatrix.h" -namespace mol_setup -{ +namespace mol_setup { class MolKind; } -namespace cbmc -{ +namespace cbmc { class DCData; -class DCLinkedHedron : public DCComponent -{ +class DCLinkedHedron : public DCComponent { public: - DCLinkedHedron(DCData* data, const mol_setup::MolKind& kind, - uint focus, uint prev); - void PrepareNew(TrialMol& newMol, uint molIndex); - void PrepareOld(TrialMol& oldMol, uint molIndex); - void BuildOld(TrialMol& oldMol, uint molIndex); - void BuildNew(TrialMol& newMol, uint molIndex); - void SetBondLengthNew(TrialMol& newMol); - void SetBondLengthOld(TrialMol& oldMol); + DCLinkedHedron(DCData *data, const mol_setup::MolKind &kind, uint focus, + uint prev); + void PrepareNew(TrialMol &newMol, uint molIndex); + void PrepareOld(TrialMol &oldMol, uint molIndex); + void BuildOld(TrialMol &oldMol, uint molIndex); + void BuildNew(TrialMol &newMol, uint molIndex); + void SetBondLengthNew(TrialMol &newMol); + void SetBondLengthOld(TrialMol &oldMol); - DCComponent* Clone() - { - return new DCLinkedHedron(*this); - }; + DCComponent *Clone() { return new DCLinkedHedron(*this); }; private: - void ChooseTorsion(TrialMol& mol, uint molIndex, double prevPhi[], - RotationMatrix& cross, RotationMatrix& tensor); - double EvalLJ(TrialMol& mol, uint molIndex); - DCData* data; + void ChooseTorsion(TrialMol &mol, uint molIndex, double prevPhi[], + RotationMatrix &cross, RotationMatrix &tensor); + double EvalLJ(TrialMol &mol, uint molIndex); + DCData *data; DCHedron hed; uint nPrevBonds; uint prevBonded[MAX_BONDS]; - //kind[bonded][previous] + // kind[bonded][previous] uint dihKinds[MAX_BONDS][MAX_BONDS]; - //bond energy of built branch + // bond energy of built branch double bondEnergy; - //bond length of prev bonded to focus + // bond length of prev bonded to focus double anchorBond, anchorBondOld; - //bond length of atom bonded to focus + // bond length of atom bonded to focus double bondLength[MAX_BONDS]; double bondLengthOld[MAX_BONDS]; - //bondKind between bonded[i] and focus + // bondKind between bonded[i] and focus uint bondKinds[MAX_BONDS]; }; -} -#endif +} // namespace cbmc +#endif /*DCLINKEDHEDRON_H*/ diff --git a/src/cbmc/DCOnSphere.cpp b/src/cbmc/DCOnSphere.cpp index 63fad708f..45866e4a0 100644 --- a/src/cbmc/DCOnSphere.cpp +++ b/src/cbmc/DCOnSphere.cpp @@ -1,72 +1,64 @@ -/******************************************************************************* -GPU OPTIMIZED MONTE CARLO (GOMC) 2.70 -Copyright (C) 2018 GOMC Group -A copy of the GNU General Public License can be found in the COPYRIGHT.txt -along with this program, also can be found at . -********************************************************************************/ +/****************************************************************************** +GPU OPTIMIZED MONTE CARLO (GOMC) Copyright (C) GOMC Group +A copy of the MIT License can be found in License.txt with this program or at +. +******************************************************************************/ #include "DCOnSphere.h" -#include "TrialMol.h" + #include "DCData.h" -#include "XYZArray.h" -#include "PRNG.h" #include "Forcefield.h" #include "MolSetup.h" +#include "PRNG.h" +#include "TrialMol.h" +#include "XYZArray.h" -namespace cbmc -{ -DCOnSphere::DCOnSphere(DCData* data, const mol_setup::MolKind kind, - uint atom, uint focus) : - data(data), atom(atom), - focus(focus) -{ +namespace cbmc { +DCOnSphere::DCOnSphere(DCData *data, const mol_setup::MolKind kind, uint atom, + uint focus) + : data(data), atom(atom), focus(focus) { using namespace mol_setup; std::vector bonds = AtomBonds(kind, atom); - for(uint i = 0; i < bonds.size(); ++i) { - if(bonds[i].a0 == focus || bonds[i].a1 == focus) { + for (uint i = 0; i < bonds.size(); ++i) { + if (bonds[i].a0 == focus || bonds[i].a1 == focus) { bondKind = bonds[i].kind; break; } } - if(data->nLJTrialsNth < 1) { + if (data->nLJTrialsNth < 1) { std::cout << "Error: CBMC secondary atom trials must be greater than 0.\n"; exit(EXIT_FAILURE); } } -void DCOnSphere::SetBondLengthNew(TrialMol& newMol) -{ +void DCOnSphere::SetBondLengthNew(TrialMol &newMol) { bondLength = data->ff.bonds.Length(bondKind); } -void DCOnSphere::SetBondLengthOld(TrialMol& oldMol) -{ +void DCOnSphere::SetBondLengthOld(TrialMol &oldMol) { bondLengthOld = sqrt(oldMol.OldDistSq(focus, atom)); } -double DCOnSphere::BondEnergyNew(TrialMol& newMol) -{ +double DCOnSphere::BondEnergyNew(TrialMol &newMol) { return data->ff.bonds.Calc(bondKind, bondLength); } -double DCOnSphere::BondEnergyOld(TrialMol& oldMol) -{ - return data->ff.bonds.Calc(bondKind, bondLengthOld); +double DCOnSphere::BondEnergyOld(TrialMol &oldMol) { + return data->ff.bonds.Calc(bondKind, bondLengthOld); } -void DCOnSphere::BuildOld(TrialMol& oldMol, uint molIndex) -{ - XYZArray& positions = data->positions; +void DCOnSphere::BuildOld(TrialMol &oldMol, uint molIndex) { + XYZArray &positions = data->positions; uint nLJTrials = data->nLJTrialsNth; - double* inter = data->inter; - double* real = data->real; - bool* overlap = data->overlap; + double *inter = data->inter; + double *real = data->real; + bool *overlap = data->overlap; double stepWeight = 0; std::fill_n(inter, nLJTrials, 0.0); std::fill_n(real, nLJTrials, 0.0); std::fill_n(overlap, nLJTrials, false); - //calculate bond energy for old molecule. + // calculate bond energy for old molecule. SetBondLengthOld(oldMol); bondEnergy = BondEnergyOld(oldMol); @@ -78,34 +70,30 @@ void DCOnSphere::BuildOld(TrialMol& oldMol, uint molIndex) data->calc.ParticleInter(inter, real, positions, overlap, atom, molIndex, oldMol.GetBox(), nLJTrials); - for (uint trial = 0; trial < nLJTrials; trial++) { - stepWeight += exp(-1 * data->ff.beta * - (inter[trial] + real[trial])); + stepWeight += exp(-1 * data->ff.beta * (inter[trial] + real[trial])); } oldMol.UpdateOverlap(overlap[0]); oldMol.MultWeight(stepWeight / nLJTrials); - oldMol.AddEnergy(Energy(bondEnergy, 0.0, inter[0], real[0], 0.0, - 0.0, 0.0)); + oldMol.AddEnergy(Energy(bondEnergy, 0.0, inter[0], real[0], 0.0, 0.0, 0.0)); oldMol.ConfirmOldAtom(atom); oldMol.AddBonds(atom, focus); } -void DCOnSphere::BuildNew(TrialMol& newMol, uint molIndex) -{ - XYZArray& positions = data->positions; +void DCOnSphere::BuildNew(TrialMol &newMol, uint molIndex) { + XYZArray &positions = data->positions; uint nLJTrials = data->nLJTrialsNth; - double* inter = data->inter; - double* real = data->real; - double* ljWeights = data->ljWeights; - bool* overlap = data->overlap; + double *inter = data->inter; + double *real = data->real; + double *ljWeights = data->ljWeights; + bool *overlap = data->overlap; double stepWeight = 0; std::fill_n(inter, nLJTrials, 0.0); std::fill_n(real, nLJTrials, 0.0); std::fill_n(ljWeights, nLJTrials, 0.0); std::fill_n(overlap, nLJTrials, false); - //calculate bond energy for old molecule. + // calculate bond energy for old molecule. SetBondLengthNew(newMol); bondEnergy = BondEnergyNew(newMol); @@ -116,18 +104,16 @@ void DCOnSphere::BuildNew(TrialMol& newMol, uint molIndex) data->calc.ParticleInter(inter, real, positions, overlap, atom, molIndex, newMol.GetBox(), nLJTrials); - for (uint trial = 0; trial < nLJTrials; trial++) { - ljWeights[trial] = exp(-1 * data->ff.beta * - (inter[trial] + real[trial])); + ljWeights[trial] = exp(-1 * data->ff.beta * (inter[trial] + real[trial])); stepWeight += ljWeights[trial]; } uint winner = data->prng.PickWeighted(ljWeights, nLJTrials, stepWeight); newMol.UpdateOverlap(overlap[winner]); newMol.MultWeight(stepWeight / nLJTrials); - newMol.AddEnergy(Energy(bondEnergy, 0, inter[winner], real[winner], 0.0, - 0.0, 0.0)); + newMol.AddEnergy( + Energy(bondEnergy, 0, inter[winner], real[winner], 0.0, 0.0, 0.0)); newMol.AddAtom(atom, positions[winner]); newMol.AddBonds(atom, focus); } -} +} // namespace cbmc diff --git a/src/cbmc/DCOnSphere.h b/src/cbmc/DCOnSphere.h index c34748ad0..bfe5e3b1d 100644 --- a/src/cbmc/DCOnSphere.h +++ b/src/cbmc/DCOnSphere.h @@ -1,51 +1,42 @@ -/******************************************************************************* -GPU OPTIMIZED MONTE CARLO (GOMC) 2.70 -Copyright (C) 2018 GOMC Group -A copy of the GNU General Public License can be found in the COPYRIGHT.txt -along with this program, also can be found at . -********************************************************************************/ +/****************************************************************************** +GPU OPTIMIZED MONTE CARLO (GOMC) Copyright (C) GOMC Group +A copy of the MIT License can be found in License.txt with this program or at +. +******************************************************************************/ #ifndef DCONSPHERE_H #define DCONSPHERE_H -#include "DCComponent.h" #include "BasicTypes.h" +#include "DCComponent.h" -namespace mol_setup -{ +namespace mol_setup { class MolKind; } -namespace cbmc -{ +namespace cbmc { class DCData; -class DCOnSphere : public DCComponent -{ +class DCOnSphere : public DCComponent { public: - DCOnSphere(DCData* data, const mol_setup::MolKind kind, - uint atom, uint focus); - void PrepareNew(TrialMol& newMol, uint molIndex) {}; - void PrepareOld(TrialMol& oldMol, uint molIndex) {}; - void BuildOld(TrialMol& oldMol, uint molIndex); - void BuildNew(TrialMol& newMol, uint molIndex); - void SetBondLengthNew(TrialMol& newMol); - void SetBondLengthOld(TrialMol& oldMol); + DCOnSphere(DCData *data, const mol_setup::MolKind kind, uint atom, + uint focus); + void PrepareNew(TrialMol &newMol, uint molIndex) {}; + void PrepareOld(TrialMol &oldMol, uint molIndex) {}; + void BuildOld(TrialMol &oldMol, uint molIndex); + void BuildNew(TrialMol &newMol, uint molIndex); + void SetBondLengthNew(TrialMol &newMol); + void SetBondLengthOld(TrialMol &oldMol); - DCComponent* Clone() - { - return new DCOnSphere(*this); - }; + DCComponent *Clone() { return new DCOnSphere(*this); }; private: - double BondEnergyNew(TrialMol& newMol); - double BondEnergyOld(TrialMol& oldMol); - DCData* data; + double BondEnergyNew(TrialMol &newMol); + double BondEnergyOld(TrialMol &oldMol); + DCData *data; uint atom, focus; uint bondKind; double bondLength, bondLengthOld; double bondEnergy; }; - - -} -#endif +} // namespace cbmc +#endif /*DCONSPHERE_H*/ diff --git a/src/cbmc/DCRotateCOM.cpp b/src/cbmc/DCRotateCOM.cpp index 3969dc71c..0a205fd63 100644 --- a/src/cbmc/DCRotateCOM.cpp +++ b/src/cbmc/DCRotateCOM.cpp @@ -1,18 +1,15 @@ -/******************************************************************************* -GPU OPTIMIZED MONTE CARLO (GOMC) 2.70 -Copyright (C) 2018 GOMC Group -A copy of the GNU General Public License can be found in the COPYRIGHT.txt -along with this program, also can be found at . -********************************************************************************/ -#define _USE_MATH_DEFINES -#include +/****************************************************************************** +GPU OPTIMIZED MONTE CARLO (GOMC) Copyright (C) GOMC Group +A copy of the MIT License can be found in License.txt with this program or at +. +******************************************************************************/ #include "DCRotateCOM.h" #include "DCData.h" -#include "TrialMol.h" -#include "MolSetup.h" #include "Forcefield.h" -#include "PRNG.h" +#include "MolSetup.h" #include "NumLib.h" +#include "PRNG.h" +#include "TrialMol.h" /* This file is only called from MoleculeExchange and IntraMoleculeExchange file. This file depend on ensemble kind, swap the COM of small molecules with one @@ -24,30 +21,28 @@ in cavity (HasCav()), or no trial position (COMFix()). Molecule is allowed to have rotation around COM or around Z-axis */ -namespace cbmc -{ +namespace cbmc { -DCRotateCOM::DCRotateCOM(DCData* data, const mol_setup::MolKind kind) - : data(data), rotateMatrix(3), invMatrix(3) -{ +DCRotateCOM::DCRotateCOM(DCData *data, const mol_setup::MolKind kind) + : data(data), rotateMatrix(3), invMatrix(3) { rotateMatrix.Set(0, 0.0, 0.0, 0.0); rotateMatrix.Set(1, 0.0, 0.0, 0.0); rotateMatrix.Set(2, 0.0, 0.0, 1.0); atomNumber = kind.atoms.size(); multiPosRotions = new XYZArray[atomNumber]; - if(data->totalTrials < 1) { - std::cout << "Error: CBMC first or secondary atom trials must be greater than 0.\n"; + if (data->totalTrials < 1) { + std::cout << "Error: CBMC first or secondary atom trials must be greater " + "than 0.\n"; exit(EXIT_FAILURE); } - for(uint i = 0; i < atomNumber; ++i) { + for (uint i = 0; i < atomNumber; ++i) { multiPosRotions[i] = XYZArray(data->totalTrials); } } -void DCRotateCOM::RandRotateZ() -{ - PRNG& prng = data->prng; +void DCRotateCOM::RandRotateZ() { + PRNG &prng = data->prng; double theta = prng(); theta *= 2.0 * M_PI; theta -= M_PI; @@ -57,86 +52,79 @@ void DCRotateCOM::RandRotateZ() rotateMatrix.Set(1, sinTheta, cosTheta, 0.0); } -void DCRotateCOM::PrepareNew(TrialMol& newMol, uint molIndex) -{ +void DCRotateCOM::PrepareNew(TrialMol &newMol, uint molIndex) { newMol.SetWeight(1.0); - //old center of mass + // old center of mass oldCOM = newMol.GetCOM(); } -void DCRotateCOM::PickTransferCOMNew(TrialMol& newMol, uint molIndex) -{ - PRNG& prng = data->prng; +void DCRotateCOM::PickTransferCOMNew(TrialMol &newMol, uint molIndex) { + PRNG &prng = data->prng; - if(newMol.COMFix()) { + if (newMol.COMFix()) { COM = newMol.GetCavityCenter(); - } else if(newMol.HasCav()) { - //new center of mass that need to be transfered - //Pick molecule in cav dimension + } else if (newMol.HasCav()) { + // new center of mass that need to be transfered + // Pick molecule in cav dimension prng.FillWithRandomInCavity(COM, newMol.GetCavity()); - //rotate using cavity matrix + // rotate using cavity matrix COM = newMol.Transform(COM); - //add center + // add center COM += newMol.GetCavityCenter(); } else { prng.FillWithRandom(COM, data->axes, newMol.GetBox()); } - XYZ diff = COM - oldCOM; - for(uint p = 0; p < atomNumber; p++) { + for (uint p = 0; p < atomNumber; p++) { newMol.SetAtomCoords(p, newMol.AtomPosition(p) + diff); } oldCOM = COM; } - -void DCRotateCOM::PrepareOld(TrialMol& oldMol, uint molIndex) -{ +void DCRotateCOM::PrepareOld(TrialMol &oldMol, uint molIndex) { oldMol.SetWeight(1.0); - //old center of mass + // old center of mass oldCOM = oldMol.GetCOM(); COM = oldCOM; } -void DCRotateCOM::PickTransferCOMOld(TrialMol& oldMol, uint molIndex) -{ - PRNG& prng = data->prng; - //new center of mass that need to be transfered - if(oldMol.HasCav()) { - //Pick molecule in cav dimension +void DCRotateCOM::PickTransferCOMOld(TrialMol &oldMol, uint molIndex) { + PRNG &prng = data->prng; + // new center of mass that need to be transfered + if (oldMol.HasCav()) { + // Pick molecule in cav dimension prng.FillWithRandomInCavity(COM, oldMol.GetCavity()); - //rotate using cavity matrix + // rotate using cavity matrix COM = oldMol.Transform(COM); - //add center + // add center COM += oldMol.GetCavityCenter(); } else prng.FillWithRandom(COM, data->axes, oldMol.GetBox()); XYZ diff = COM - oldCOM; - for(uint p = 0; p < atomNumber; p++) { + for (uint p = 0; p < atomNumber; p++) { oldMol.SetAtomCoords(p, oldMol.AtomPosition(p) + diff); } oldCOM = COM; } -void DCRotateCOM::BuildNew(TrialMol& newMol, uint molIndex) -{ - PRNG& prng = data->prng; - const CalculateEnergy& calc = data->calc; +void DCRotateCOM::BuildNew(TrialMol &newMol, uint molIndex) { + PRNG &prng = data->prng; + const CalculateEnergy &calc = data->calc; // const Ewald *calcEwald = data->calcEwald; - const Forcefield& ff = data->ff; + const Forcefield &ff = data->ff; uint nLJTrials = data->nLJTrialsNth; uint fLJTrials = data->nLJTrialsFirst; uint totalTrials = data->totalTrials; - double* ljWeights = data->ljWeightsT; - double* inter = data->interT; - double* real = data->realT; - bool* overlap = data->overlapT; + double *ljWeights = data->ljWeightsT; + double *inter = data->interT; + double *real = data->realT; + bool *overlap = data->overlapT; RotationMatrix spin; std::fill_n(inter, totalTrials, 0.0); @@ -144,21 +132,21 @@ void DCRotateCOM::BuildNew(TrialMol& newMol, uint molIndex) std::fill_n(ljWeights, totalTrials, 0.0); std::fill_n(overlap, totalTrials, false); - if(atomNumber == 1) { + if (atomNumber == 1) { nLJTrials = 1; totalTrials = fLJTrials; } - if(newMol.COMFix()) { + if (newMol.COMFix()) { fLJTrials = 1; totalTrials = nLJTrials; - //if we rotate around backbone we need to calc the rotation matrix - if(newMol.RotateBB()) { - //find the inverse matrix of molecule that we insert + // if we rotate around backbone we need to calc the rotation matrix + if (newMol.RotateBB()) { + // find the inverse matrix of molecule that we insert XYZ backBone; - if(atomNumber != 1) { + if (atomNumber != 1) { backBone = newMol.GetCoords().Difference(newMol.GetAtomBB(0), - newMol.GetAtomBB(1)); + newMol.GetAtomBB(1)); } else { backBone = prng.RandomUnitVect(); } @@ -168,11 +156,10 @@ void DCRotateCOM::BuildNew(TrialMol& newMol, uint molIndex) } } - for (uint p = 0; p < fLJTrials; ++p) { - //Pick a new position for COM and transfer the molecule + // Pick a new position for COM and transfer the molecule PickTransferCOMNew(newMol, molIndex); - //get info about existing geometry + // get info about existing geometry newMol.ShiftBasis(COM); const XYZ center = COM; uint index = p * nLJTrials; @@ -182,28 +169,32 @@ void DCRotateCOM::BuildNew(TrialMol& newMol, uint molIndex) multiPosRotions[a].Add(index, -center); } - //Rotational trial the molecule around COM + // Rotational trial the molecule around COM for (uint r = nLJTrials; r-- > 0;) { - if(newMol.RotateBB()) { - //we only perform rotation around z axis + if (newMol.RotateBB()) { + // we only perform rotation around z axis RandRotateZ(); } else { - //convert chosen torsion to 3D positions - spin = RotationMatrix::UniformRandom(prng(), prng(), prng()); + // convert chosen torsion to 3D positions + double u1, u2, u3; + u1 = prng(); + u2 = prng(); + u3 = prng(); + spin = RotationMatrix::UniformRandom(u1, u2, u3); } for (uint a = 0; a < atomNumber; ++a) { - if(newMol.RotateBB()) { + if (newMol.RotateBB()) { XYZ coord = multiPosRotions[a][index]; - //transform backbone to z axis + // transform backbone to z axis coord = geom::Transform(invMatrix, coord); - //rotate around z + // rotate around z coord = geom::Transform(rotateMatrix, coord); - //transfer backbone to cavity orientation + // transfer backbone to cavity orientation coord = newMol.Transform(coord); multiPosRotions[a].Set(index + r, coord); } else { - //find positions + // find positions multiPosRotions[a].Set(index + r, spin.Apply(multiPosRotions[a][index])); } @@ -214,40 +205,45 @@ void DCRotateCOM::BuildNew(TrialMol& newMol, uint molIndex) for (uint a = 0; a < atomNumber; ++a) { data->axes.WrapPBC(multiPosRotions[a], newMol.GetBox()); - calc.ParticleInter(inter, real, multiPosRotions[a], overlap, a, - molIndex, newMol.GetBox(), totalTrials); + calc.ParticleInter(inter, real, multiPosRotions[a], overlap, a, molIndex, + newMol.GetBox(), totalTrials); } double stepWeight = 0.0; for (uint lj = 0; lj < totalTrials; ++lj) { - ljWeights[lj] = exp(-ff.beta * (inter[lj] + real[lj])); - stepWeight += ljWeights[lj]; + // Skip exp() calculation for small values for efficiency and to avoid + // subnormal values that contribute to differences between processors. + // Value chosen mathematically: See cppreference.com exp function notes. + // Note: ljWeights prefilled with 0.0, so don't need to initialize it. + double betaWeight = -ff.beta * (inter[lj] + real[lj]); + if (betaWeight >= num::MIN_EXP_NONZERO_VAL) { + ljWeights[lj] = std::exp(betaWeight); + stepWeight += ljWeights[lj]; + } } uint winner = prng.PickWeighted(ljWeights, totalTrials, stepWeight); - - for(uint a = 0; a < atomNumber; ++a) { + for (uint a = 0; a < atomNumber; ++a) { newMol.AddAtom(a, multiPosRotions[a][winner]); } newMol.UpdateOverlap(overlap[winner]); - newMol.AddEnergy(Energy(0.0, 0.0, inter[winner], real[winner], 0.0, 0.0, - 0.0)); + newMol.AddEnergy( + Energy(0.0, 0.0, inter[winner], real[winner], 0.0, 0.0, 0.0)); newMol.MultWeight(stepWeight / totalTrials); } -void DCRotateCOM::BuildOld(TrialMol& oldMol, uint molIndex) -{ - PRNG& prng = data->prng; - const CalculateEnergy& calc = data->calc; +void DCRotateCOM::BuildOld(TrialMol &oldMol, uint molIndex) { + PRNG &prng = data->prng; + const CalculateEnergy &calc = data->calc; // const Ewald * calcEwald = data->calcEwald; - const Forcefield& ff = data->ff; + const Forcefield &ff = data->ff; uint nLJTrials = data->nLJTrialsNth; uint fLJTrials = data->nLJTrialsFirst; uint totalTrials = data->totalTrials; - double* ljWeights = data->ljWeightsT; - double* inter = data->interT; - double* real = data->realT; - bool* overlap = data->overlapT; + double *ljWeights = data->ljWeightsT; + double *inter = data->interT; + double *real = data->realT; + bool *overlap = data->overlapT; RotationMatrix spin; std::fill_n(inter, totalTrials, 0.0); @@ -255,17 +251,17 @@ void DCRotateCOM::BuildOld(TrialMol& oldMol, uint molIndex) std::fill_n(ljWeights, totalTrials, 0.0); std::fill_n(overlap, totalTrials, false); - if(atomNumber == 1) { + if (atomNumber == 1) { nLJTrials = 1; totalTrials = fLJTrials; } - if(oldMol.COMFix()) { + if (oldMol.COMFix()) { fLJTrials = 1; totalTrials = nLJTrials; - //if we rotate around backbone of the molecule - if(oldMol.RotateBB()) { - //find the inverse matrix of cavity + // if we rotate around backbone of the molecule + if (oldMol.RotateBB()) { + // find the inverse matrix of cavity oldMol.TransposeMatrix(invMatrix); } } @@ -273,43 +269,47 @@ void DCRotateCOM::BuildOld(TrialMol& oldMol, uint molIndex) const XYZ orgCenter = COM; for (uint p = 0; p < fLJTrials; ++p) { - //First trial is current configuration - //get info about existing geometry + // First trial is current configuration + // get info about existing geometry oldMol.ShiftBasis(COM); const XYZ center = COM; uint index = p * nLJTrials; for (uint a = 0; a < atomNumber; ++a) { - //get position and shift to origin + // get position and shift to origin multiPosRotions[a].Set(index, oldMol.AtomPosition(a)); multiPosRotions[a].Add(index, -center); } - //Rotational trial the molecule around COM + // Rotational trial the molecule around COM for (uint r = nLJTrials; r-- > 0;) { - if((index + r) == 0) + if ((index + r) == 0) continue; - if(oldMol.RotateBB()) { - //we only perform rotation around z axis + if (oldMol.RotateBB()) { + // we only perform rotation around z axis RandRotateZ(); } else { - //convert chosen torsion to 3D positions - spin = RotationMatrix::UniformRandom(prng(), prng(), prng()); + // convert chosen torsion to 3D positions + double u1, u2, u3; + u1 = prng(); + u2 = prng(); + u3 = prng(); + spin = RotationMatrix::UniformRandom(u1, u2, u3); } for (uint a = 0; a < atomNumber; ++a) { - if(oldMol.RotateBB()) { + if (oldMol.RotateBB()) { XYZ coord = multiPosRotions[a][index]; - //transform backbone to z axis + // transform backbone to z axis coord = geom::Transform(invMatrix, coord); - //rotate around z + // rotate around z coord = geom::Transform(rotateMatrix, coord); - //transfer backbone to cavity orientation + // transfer backbone to cavity orientation coord = oldMol.Transform(coord); multiPosRotions[a].Set(index + r, coord); } else { - //find positions + // find positions multiPosRotions[a].Set(index + r, spin.Apply(multiPosRotions[a][index])); } @@ -317,20 +317,26 @@ void DCRotateCOM::BuildOld(TrialMol& oldMol, uint molIndex) } } - //Pick a new position for COM and transfer the molecule + // Pick a new position for COM and transfer the molecule PickTransferCOMOld(oldMol, molIndex); } for (uint a = 0; a < atomNumber; ++a) { multiPosRotions[a].Add(0, orgCenter); data->axes.WrapPBC(multiPosRotions[a], oldMol.GetBox()); - calc.ParticleInter(inter, real, multiPosRotions[a], overlap, a, - molIndex, oldMol.GetBox(), totalTrials); + calc.ParticleInter(inter, real, multiPosRotions[a], overlap, a, molIndex, + oldMol.GetBox(), totalTrials); } double stepWeight = 0.0; for (uint lj = 0; lj < totalTrials; ++lj) { - stepWeight += exp(-ff.beta * (inter[lj] + real[lj])); + // Skip exp() calculation for small values for efficiency and to avoid + // subnormal values that contribute to differences between processors. + // Value chosen mathematically: See cppreference.com exp function notes. + double betaWeight = -ff.beta * (inter[lj] + real[lj]); + if (betaWeight >= num::MIN_EXP_NONZERO_VAL) { + stepWeight += std::exp(betaWeight); + } } for (uint a = 0; a < atomNumber; ++a) { @@ -342,7 +348,4 @@ void DCRotateCOM::BuildOld(TrialMol& oldMol, uint molIndex) oldMol.MultWeight(stepWeight / totalTrials); } -} - - - +} // namespace cbmc diff --git a/src/cbmc/DCRotateCOM.h b/src/cbmc/DCRotateCOM.h index 732d8bd6b..7a0e7e548 100644 --- a/src/cbmc/DCRotateCOM.h +++ b/src/cbmc/DCRotateCOM.h @@ -1,55 +1,45 @@ -/******************************************************************************* -GPU OPTIMIZED MONTE CARLO (GOMC) 2.70 -Copyright (C) 2018 GOMC Group -A copy of the GNU General Public License can be found in the COPYRIGHT.txt -along with this program, also can be found at . -********************************************************************************/ +/****************************************************************************** +GPU OPTIMIZED MONTE CARLO (GOMC) Copyright (C) GOMC Group +A copy of the MIT License can be found in License.txt with this program or at +. +******************************************************************************/ #ifndef DCROTATECOM_H #define DCROTATECOM_H -#include "DCComponent.h" -#include "XYZArray.h" #include "CBMC.h" +#include "DCComponent.h" #include "GeomLib.h" +#include "XYZArray.h" -namespace mol_setup -{ +namespace mol_setup { class MolKind; } -namespace cbmc -{ +namespace cbmc { class DCData; -class DCRotateCOM : public DCComponent -{ +class DCRotateCOM : public DCComponent { public: - DCRotateCOM(DCData* data, const mol_setup::MolKind kind); - ~DCRotateCOM() - { - delete[] multiPosRotions; - } - void PrepareNew(TrialMol& newMol, uint molIndex); - void PrepareOld(TrialMol& oldMol, uint molIndex); - void PickTransferCOMNew(TrialMol& newMol, uint molIndex); - void PickTransferCOMOld(TrialMol& oldMol, uint molIndex); - void BuildOld(TrialMol& oldMol, uint molIndex); - void BuildNew(TrialMol& newMol, uint molIndex); + DCRotateCOM(DCData *data, const mol_setup::MolKind kind); + ~DCRotateCOM() { delete[] multiPosRotions; } + void PrepareNew(TrialMol &newMol, uint molIndex); + void PrepareOld(TrialMol &oldMol, uint molIndex); + void PickTransferCOMNew(TrialMol &newMol, uint molIndex); + void PickTransferCOMOld(TrialMol &oldMol, uint molIndex); + void BuildOld(TrialMol &oldMol, uint molIndex); + void BuildNew(TrialMol &newMol, uint molIndex); void RandRotateZ(); - DCComponent* Clone() - { - return new DCRotateCOM(*this); - }; + DCComponent *Clone() { return new DCRotateCOM(*this); }; private: - DCData* data; + DCData *data; XYZ COM, oldCOM; - //rotation matrix around z axis + // rotation matrix around z axis XYZArray rotateMatrix; - //inverse of matrix + // inverse of matrix XYZArray invMatrix; XYZArray *multiPosRotions; uint atomNumber; }; -} +} // namespace cbmc -#endif +#endif /*DCROTATECOM_H*/ diff --git a/src/cbmc/DCRotateOnAtom.cpp b/src/cbmc/DCRotateOnAtom.cpp index 2f69e6483..8c3ecb253 100644 --- a/src/cbmc/DCRotateOnAtom.cpp +++ b/src/cbmc/DCRotateOnAtom.cpp @@ -1,65 +1,60 @@ -/******************************************************************************* -GPU OPTIMIZED MONTE CARLO (GOMC) 2.70 -Copyright (C) 2018 GOMC Group -A copy of the GNU General Public License can be found in the COPYRIGHT.txt -along with this program, also can be found at . -********************************************************************************/ +/****************************************************************************** +GPU OPTIMIZED MONTE CARLO (GOMC) Copyright (C) GOMC Group +A copy of the MIT License can be found in License.txt with this program or at +. +******************************************************************************/ #include "DCRotateOnAtom.h" -#include "TrialMol.h" -#include "PRNG.h" + +#include +#include + +#include "CalculateEnergy.h" #include "Forcefield.h" -#include "NumLib.h" #include "Geometry.h" -#include "CalculateEnergy.h" +#include "NumLib.h" +#include "PRNG.h" +#include "TrialMol.h" #include "XYZArray.h" -#include -#include -namespace cbmc -{ +namespace cbmc { struct FindA1 { - FindA1(uint x) : x(x) {}; - bool operator()(const mol_setup::Bond& b) - { - return (b.a1 == x); - } + FindA1(uint x) : x(x){}; + bool operator()(const mol_setup::Bond &b) { return (b.a1 == x); } uint x; }; struct FindAngle { FindAngle(uint x, uint y) : x(x), y(y) {} uint x, y; - bool operator()(const mol_setup::Angle& a) - { + bool operator()(const mol_setup::Angle &a) { return (a.a0 == x && a.a2 == y) || (a.a0 == y && a.a2 == x); } }; -DCRotateOnAtom::DCRotateOnAtom(DCData* data, const mol_setup::MolKind& kind, - uint a0, uint a1, uint a2) : - data(data), a0(a0), a1(a1), a2(a2) -{ +DCRotateOnAtom::DCRotateOnAtom(DCData *data, const mol_setup::MolKind &kind, + uint a0, uint a1, uint a2) + : data(data), a0(a0), a1(a1), a2(a2) { using namespace mol_setup; std::vector visited(kind.atoms.size(), false); totAtoms = kind.atoms.size(); - //Find all the atoms that bonds with atoms a1 + // Find all the atoms that bonds with atoms a1 std::vector bonds = AtomBonds(kind, a1); - //Remove the a0-a1 and a1-a2 bond + // Remove the a0-a1 and a1-a2 bond bonds.erase(remove_if(bonds.begin(), bonds.end(), FindA1(a0)), bonds.end()); bonds.erase(remove_if(bonds.begin(), bonds.end(), FindA1(a2)), bonds.end()); visited[a1] = true; - //Loop through other atoms that are bonded to a1 - for(uint b = 0; b < bonds.size(); b++) { - //Store the atom index if it doesnot exist - if(!visited[bonds[b].a0]) { + // Loop through other atoms that are bonded to a1 + for (uint b = 0; b < bonds.size(); b++) { + // Store the atom index if it doesnot exist + if (!visited[bonds[b].a0]) { atoms.push_back(bonds[b].a0); visited[bonds[b].a0] = true; } std::vector temp = AtomBonds(kind, bonds[b].a1); - for(uint i = 0; i < temp.size(); i++) { - if(!visited[temp[i].a0]) { + for (uint i = 0; i < temp.size(); i++) { + if (!visited[temp[i].a0]) { bonds.push_back(temp[i]); } } @@ -68,119 +63,121 @@ DCRotateOnAtom::DCRotateOnAtom(DCData* data, const mol_setup::MolKind& kind, numAtom = atoms.size(); multiPosRotions = new XYZArray[numAtom]; - for(uint i = 0; i < numAtom; ++i) { + for (uint i = 0; i < numAtom; ++i) { multiPosRotions[i] = XYZArray(data->nLJTrialsNth); } - if(data->nLJTrialsNth < 1) { + if (data->nLJTrialsNth < 1) { std::cout << "Error: CBMC secondary atom trials must be greater than 0.\n"; exit(EXIT_FAILURE); } - if(data->nDihTrials < 1) { + if (data->nDihTrials < 1) { std::cout << "Error: CBMC dihedral trials must be greater than 0.\n"; exit(EXIT_FAILURE); } - //Find the angles affected by rotation - //First find the angle x-a1-x + // Find the angles affected by rotation + // First find the angle x-a1-x ang = AtomMidAngles(kind, a1); - //Remove the a0-a1-a2 angle + // Remove the a0-a1-a2 angle ang.erase(remove_if(ang.begin(), ang.end(), FindAngle(a0, a2)), ang.end()); - //Find the dihedral affected by rotation - //First find the dihedral with x-a0-a1-x in the middle - std::vectortempDih = DihsOnBond(kind, a1, a0); - for(uint i = 0; i < tempDih.size(); i++) { - //Make sure that the dihedral atoms are in the list since they are constant. - if(std::find(atoms.begin(), atoms.end(), tempDih[i].a0) != atoms.end()) { + // Find the dihedral affected by rotation + // First find the dihedral with x-a0-a1-x in the middle + std::vector tempDih = DihsOnBond(kind, a1, a0); + for (uint i = 0; i < tempDih.size(); i++) { + // Make sure that the dihedral atoms are in the list since they are + // constant. + if (std::find(atoms.begin(), atoms.end(), tempDih[i].a0) != atoms.end()) { dih.push_back(tempDih[i]); } } - //Add dihedral with x-a1-a2-x + // Add dihedral with x-a1-a2-x tempDih = DihsOnBond(kind, a1, a2); - for(uint i = 0; i < tempDih.size(); i++) { - //Make sure that the dihedral atoms are in the list since they are constant. - if(std::find(atoms.begin(), atoms.end(), tempDih[i].a0) != atoms.end()) { + for (uint i = 0; i < tempDih.size(); i++) { + // Make sure that the dihedral atoms are in the list since they are + // constant. + if (std::find(atoms.begin(), atoms.end(), tempDih[i].a0) != atoms.end()) { dih.push_back(tempDih[i]); } } - //Add dihedral with atom a0 in one end: x-x-x-a0 + // Add dihedral with atom a0 in one end: x-x-x-a0 tempDih = AtomEndDihs(kind, a0); - for(uint i = 0; i < tempDih.size(); i++) { - //Make sure that the dihedral atoms are in the list since they are constant. - if(std::find(atoms.begin(), atoms.end(), tempDih[i].a3) != atoms.end()) { + for (uint i = 0; i < tempDih.size(); i++) { + // Make sure that the dihedral atoms are in the list since they are + // constant. + if (std::find(atoms.begin(), atoms.end(), tempDih[i].a3) != atoms.end()) { dih.push_back(tempDih[i]); } } - //Add dihedral with atom a2 in one end: x-x-x-a2 + // Add dihedral with atom a2 in one end: x-x-x-a2 tempDih = AtomEndDihs(kind, a2); - for(uint i = 0; i < tempDih.size(); i++) { - //Make sure that the dihedral atoms are in the list since they are constant. - if(std::find(atoms.begin(), atoms.end(), tempDih[i].a3) != atoms.end()) { + for (uint i = 0; i < tempDih.size(); i++) { + // Make sure that the dihedral atoms are in the list since they are + // constant. + if (std::find(atoms.begin(), atoms.end(), tempDih[i].a3) != atoms.end()) { dih.push_back(tempDih[i]); } } /* for(uint i = 0; i < ang.size(); i++) { - printf("R:Angle on %d-%d-%d: %d -> %d -> %d \n", a0, a1, a2, ang[i].a0, ang[i].a1, ang[i].a2); + printf("R:Angle on %d-%d-%d: %d -> %d -> %d \n", a0, a1, a2, ang[i].a0, + ang[i].a1, ang[i].a2); } for(uint i = 0; i < dih.size(); i++) { - printf("R:Angle on %d-%d-%d: %d -> %d -> %d -> %d \n", a0, a1, a2, dih[i].a0, dih[i].a1, dih[i].a2, dih[i].a3); + printf("R:Angle on %d-%d-%d: %d -> %d -> %d -> %d \n", a0, a1, a2, + dih[i].a0, dih[i].a1, dih[i].a2, dih[i].a3); } */ } -void DCRotateOnAtom::PrepareOld(TrialMol& oldMol, uint molIndex) -{ +void DCRotateOnAtom::PrepareOld(TrialMol &oldMol, uint molIndex) { for (uint a = 0; a < totAtoms; a++) { oldMol.ConfirmOldAtom(a); } XYZ center = oldMol.AtomPosition(a1); - for(uint i = 0; i < numAtom; i++) { - //Unwrap the coordinates with respect to a0. + for (uint i = 0; i < numAtom; i++) { + // Unwrap the coordinates with respect to a0. XYZ temp = oldMol.AtomPosition(atoms[i]); XYZ coord = data->axes.UnwrapPBC(temp, oldMol.GetBox(), center); - //Shift the atoms to origin + // Shift the atoms to origin coord -= center; multiPosRotions[i].Set(0, coord); } } -void DCRotateOnAtom::PrepareNew(TrialMol& newMol, uint molIndex) -{ +void DCRotateOnAtom::PrepareNew(TrialMol &newMol, uint molIndex) { for (uint a = 0; a < totAtoms; a++) { newMol.ConfirmOldAtom(a); } XYZ center = newMol.AtomPosition(a1); - for(uint i = 0; i < numAtom; i++) { - //Unwrap the coordinates with respect to a0. + for (uint i = 0; i < numAtom; i++) { + // Unwrap the coordinates with respect to a0. XYZ temp = newMol.AtomPosition(atoms[i]); XYZ coord = data->axes.UnwrapPBC(temp, newMol.GetBox(), center); - //Shift the atoms to origin + // Shift the atoms to origin coord -= center; multiPosRotions[i].Set(0, coord); } } - -void DCRotateOnAtom::BuildOld(TrialMol& oldMol, uint molIndex) -{ - PRNG& prng = data->prng; +void DCRotateOnAtom::BuildOld(TrialMol &oldMol, uint molIndex) { + PRNG &prng = data->prng; uint nLJTrials = data->nLJTrialsNth; uint nDihTrials = data->nDihTrials; - double* torsion = data->angles; - double* torWeights = data->angleWeights; - double* torEnergy = data->angleEnergy; - double* bondedEn = data->bonded; - double* nonbonded = data->nonbonded; - double* ljWeights = data->ljWeights; - double* inter = data->inter; - double* real = data->real; - bool* overlap = data->overlap; - double stepWeight = 0; + double *torsion = data->angles; + double *torWeights = data->angleWeights; + double *torEnergy = data->angleEnergy; + double *bondedEn = data->bonded; + double *nonbonded = data->nonbonded; + double *ljWeights = data->ljWeights; + double *inter = data->inter; + double *real = data->real; + bool *overlap = data->overlap; + double stepWeight = 0.0; std::fill_n(inter, nLJTrials, 0.0); std::fill_n(real, nLJTrials, 0.0); @@ -188,7 +185,7 @@ void DCRotateOnAtom::BuildOld(TrialMol& oldMol, uint molIndex) std::fill_n(nonbonded, nLJTrials, 0.0); std::fill_n(overlap, nLJTrials, false); - //Set up rotation matrix using. + // Set up rotation matrix using. // rotaxis = (a0 - a2) XYZ center = oldMol.AtomPosition(a1); XYZ rotAxis = oldMol.AtomPosition(a0) - oldMol.AtomPosition(a2); @@ -197,19 +194,18 @@ void DCRotateOnAtom::BuildOld(TrialMol& oldMol, uint molIndex) RotationMatrix cross = RotationMatrix::CrossProduct(rotAxis); RotationMatrix tensor = RotationMatrix::TensorProduct(rotAxis); - //Spin all nLJTrial except the original coordinates + // Spin all nLJTrial except the original coordinates for (uint lj = nLJTrials; lj-- > 1;) { ChooseTorsion(oldMol, molIndex, cross, tensor); - ljWeights[lj] = std::accumulate(torWeights, - torWeights + nDihTrials, 0.0); + ljWeights[lj] = std::accumulate(torWeights, torWeights + nDihTrials, 0.0); uint winner = prng.PickWeighted(torWeights, nDihTrials, ljWeights[lj]); bondedEn[lj] = torEnergy[winner]; - //convert chosen torsion to 3D positions - RotationMatrix spin = RotationMatrix::FromAxisAngle(torsion[winner], - cross, tensor); + // convert chosen torsion to 3D positions + RotationMatrix spin = + RotationMatrix::FromAxisAngle(torsion[winner], cross, tensor); for (uint a = 0; a < numAtom; a++) { - //find positions + // find positions multiPosRotions[a].Set(lj, spin.Apply(multiPosRotions[a][0])); multiPosRotions[a].Add(lj, center); } @@ -220,47 +216,53 @@ void DCRotateOnAtom::BuildOld(TrialMol& oldMol, uint molIndex) bondedEn[0] = torEnergy[0]; for (uint a = 0; a < numAtom; a++) { - //Shift original coordinate back. + // Shift original coordinate back. multiPosRotions[a].Add(0, center); - //Wrap the atom coordinates + // Wrap the atom coordinates data->axes.WrapPBC(multiPosRotions[a], oldMol.GetBox()); - //Calculate nonbonded energy - data->calc.ParticleInter(inter, real, multiPosRotions[a], overlap, - atoms[a], molIndex, oldMol.GetBox(), nLJTrials); + // Calculate nonbonded energy + data->calc.ParticleInter(inter, real, multiPosRotions[a], overlap, atoms[a], + molIndex, oldMol.GetBox(), nLJTrials); ParticleNonbonded(oldMol, multiPosRotions[a], atoms[a], nLJTrials); } for (uint trial = 0; trial < nLJTrials; ++trial) { - ljWeights[trial] *= exp(-1 * data->ff.beta * - (inter[trial] + real[trial] + nonbonded[trial])); - stepWeight += ljWeights[trial]; + // Skip exp() calculation for small values for efficiency and to avoid + // subnormal values that contribute to differences between processors. + // Value chosen mathematically: See cppreference.com exp function notes. + double betaWeight = + -data->ff.beta * (inter[trial] + real[trial] + nonbonded[trial]); + if (betaWeight >= num::MIN_EXP_NONZERO_VAL) { + ljWeights[trial] *= std::exp(betaWeight); + stepWeight += ljWeights[trial]; + } else { + ljWeights[trial] = 0.0; + } } oldMol.UpdateOverlap(overlap[0]); oldMol.MultWeight(stepWeight / nLJTrials); - oldMol.AddEnergy(Energy(bondedEn[0], nonbonded[0], - inter[0], real[0], - 0.0, 0.0, 0.0)); + oldMol.AddEnergy( + Energy(bondedEn[0], nonbonded[0], inter[0], real[0], 0.0, 0.0, 0.0)); for (uint a = 0; a < numAtom; a++) { oldMol.AddAtom(atoms[a], multiPosRotions[a][0]); } } -void DCRotateOnAtom::BuildNew(TrialMol& newMol, uint molIndex) -{ - PRNG& prng = data->prng; +void DCRotateOnAtom::BuildNew(TrialMol &newMol, uint molIndex) { + PRNG &prng = data->prng; uint nLJTrials = data->nLJTrialsNth; uint nDihTrials = data->nDihTrials; - double* torsion = data->angles; - double* torWeights = data->angleWeights; - double* torEnergy = data->angleEnergy; - double* bondedEn = data->bonded; - double* nonbonded = data->nonbonded; - double* ljWeights = data->ljWeights; - double* inter = data->inter; - double* real = data->real; - bool* overlap = data->overlap; - double stepWeight = 0; + double *torsion = data->angles; + double *torWeights = data->angleWeights; + double *torEnergy = data->angleEnergy; + double *bondedEn = data->bonded; + double *nonbonded = data->nonbonded; + double *ljWeights = data->ljWeights; + double *inter = data->inter; + double *real = data->real; + bool *overlap = data->overlap; + double stepWeight = 0.0; std::fill_n(inter, nLJTrials, 0.0); std::fill_n(real, nLJTrials, 0.0); @@ -268,7 +270,7 @@ void DCRotateOnAtom::BuildNew(TrialMol& newMol, uint molIndex) std::fill_n(nonbonded, nLJTrials, 0.0); std::fill_n(overlap, nLJTrials, false); - //Set up rotation matrix + // Set up rotation matrix // rotaxis = (a0 - a2) XYZ center = newMol.AtomPosition(a1); XYZ rotAxis = newMol.AtomPosition(a0) - newMol.AtomPosition(a2); @@ -277,117 +279,118 @@ void DCRotateOnAtom::BuildNew(TrialMol& newMol, uint molIndex) RotationMatrix cross = RotationMatrix::CrossProduct(rotAxis); RotationMatrix tensor = RotationMatrix::TensorProduct(rotAxis); - //Go backward to to preserve prototype + // Go backward to to preserve prototype for (uint lj = nLJTrials; lj-- > 0;) { ChooseTorsion(newMol, molIndex, cross, tensor); - ljWeights[lj] = std::accumulate(torWeights, - torWeights + nDihTrials, 0.0); + ljWeights[lj] = std::accumulate(torWeights, torWeights + nDihTrials, 0.0); uint winner = prng.PickWeighted(torWeights, nDihTrials, ljWeights[lj]); bondedEn[lj] = torEnergy[winner]; - //convert chosen torsion to 3D positions - RotationMatrix spin = RotationMatrix::FromAxisAngle(torsion[winner], - cross, tensor); + // convert chosen torsion to 3D positions + RotationMatrix spin = + RotationMatrix::FromAxisAngle(torsion[winner], cross, tensor); for (uint a = 0; a < numAtom; a++) { - //find positions + // find positions multiPosRotions[a].Set(lj, spin.Apply(multiPosRotions[a][0])); multiPosRotions[a].Add(lj, center); } } for (uint a = 0; a < numAtom; a++) { - //Wrap the atom coordinates + // Wrap the atom coordinates data->axes.WrapPBC(multiPosRotions[a], newMol.GetBox()); - //Calculate nonbonded energy - data->calc.ParticleInter(inter, real, multiPosRotions[a], overlap, - atoms[a], molIndex, newMol.GetBox(), nLJTrials); + // Calculate nonbonded energy + data->calc.ParticleInter(inter, real, multiPosRotions[a], overlap, atoms[a], + molIndex, newMol.GetBox(), nLJTrials); ParticleNonbonded(newMol, multiPosRotions[a], atoms[a], nLJTrials); } for (uint trial = 0; trial < nLJTrials; trial++) { - ljWeights[trial] *= exp(-1 * data->ff.beta * - (inter[trial] + real[trial] + nonbonded[trial])); - stepWeight += ljWeights[trial]; + // Skip exp() calculation for small values for efficiency and to avoid + // subnormal values that contribute to differences between processors. + // Value chosen mathematically: See cppreference.com exp function notes. + double betaWeight = + -data->ff.beta * (inter[trial] + real[trial] + nonbonded[trial]); + if (betaWeight >= num::MIN_EXP_NONZERO_VAL) { + ljWeights[trial] *= std::exp(betaWeight); + stepWeight += ljWeights[trial]; + } else { + ljWeights[trial] = 0.0; + } } uint winner = prng.PickWeighted(ljWeights, nLJTrials, stepWeight); newMol.UpdateOverlap(overlap[winner]); newMol.MultWeight(stepWeight / nLJTrials); - newMol.AddEnergy(Energy(bondedEn[winner], nonbonded[winner], - inter[winner], real[winner], - 0.0, 0.0, 0.0)); + newMol.AddEnergy(Energy(bondedEn[winner], nonbonded[winner], inter[winner], + real[winner], 0.0, 0.0, 0.0)); for (uint a = 0; a < numAtom; a++) { newMol.AddAtom(atoms[a], multiPosRotions[a][winner]); } - } -void DCRotateOnAtom::ChooseTorsion(TrialMol& mol, uint molIndex, - RotationMatrix& cross, - RotationMatrix& tensor) -{ +void DCRotateOnAtom::ChooseTorsion(TrialMol &mol, uint molIndex, + RotationMatrix &cross, + RotationMatrix &tensor) { uint nDihTrials = data->nDihTrials; - double* torsion = data->angles; - double* torWeights = data->angleWeights; - double* torEnergy = data->angleEnergy; + double *torsion = data->angles; + double *torWeights = data->angleWeights; + double *torEnergy = data->angleEnergy; XYZ center = mol.AtomPosition(a1); for (uint tor = 0; tor < nDihTrials; ++tor) { torsion[tor] = data->prng.rand(2.0 * M_PI); - //convert chosen torsion to 3D positions - RotationMatrix spin = RotationMatrix::FromAxisAngle(torsion[tor], - cross, tensor); + // convert chosen torsion to 3D positions + RotationMatrix spin = + RotationMatrix::FromAxisAngle(torsion[tor], cross, tensor); for (uint a = 0; a < numAtom; a++) { XYZ coord = spin.Apply(multiPosRotions[a][0]); mol.AddAtom(atoms[a], coord + center); } double en = CalcIntraBonded(mol, molIndex); torEnergy[tor] = en; - torWeights[tor] = exp(-1 * data->ff.beta * en); + torWeights[tor] = std::exp(-data->ff.beta * en); } } -void DCRotateOnAtom::ChooseTorsionOld(TrialMol& mol, uint molIndex, - RotationMatrix& cross, - RotationMatrix& tensor) -{ +void DCRotateOnAtom::ChooseTorsionOld(TrialMol &mol, uint molIndex, + RotationMatrix &cross, + RotationMatrix &tensor) { uint nDihTrials = data->nDihTrials; - double* torsion = data->angles; - double* torWeights = data->angleWeights; - double* torEnergy = data->angleEnergy; + double *torsion = data->angles; + double *torWeights = data->angleWeights; + double *torEnergy = data->angleEnergy; XYZ center = mol.AtomPosition(a1); for (uint tor = 0; tor < nDihTrials; ++tor) { - //Use actual coordinate fir first torsion trial + // Use actual coordinate fir first torsion trial torsion[tor] = (tor == 0) ? 0.0 : data->prng.rand(2.0 * M_PI); - //convert chosen torsion to 3D positions - RotationMatrix spin = RotationMatrix::FromAxisAngle(torsion[tor], - cross, tensor); + // convert chosen torsion to 3D positions + RotationMatrix spin = + RotationMatrix::FromAxisAngle(torsion[tor], cross, tensor); for (uint a = 0; a < numAtom; a++) { XYZ coord = spin.Apply(multiPosRotions[a][0]); mol.AddAtom(atoms[a], coord + center); } double en = CalcIntraBonded(mol, molIndex); torEnergy[tor] = en; - torWeights[tor] = exp(-1 * data->ff.beta * en); + torWeights[tor] = std::exp(-data->ff.beta * en); } } -double DCRotateOnAtom::CalcIntraBonded(TrialMol& mol, uint molIndex) -{ - +double DCRotateOnAtom::CalcIntraBonded(TrialMol &mol, uint molIndex) { double bondedEn = 0.0; uint box = mol.GetBox(); XYZ b1, b2, b3; const XYZArray &coords = mol.GetCoords(); - for(uint i = 0; i < ang.size(); i++) { + for (uint i = 0; i < ang.size(); i++) { b1 = data->axes.MinImage(coords.Difference(ang[i].a0, ang[i].a1), box); b2 = data->axes.MinImage(coords.Difference(ang[i].a2, ang[i].a1), box); bondedEn += data->ff.angles->Calc(ang[i].kind, geom::Theta(b1, b2)); } - for(uint i = 0; i < dih.size(); i++) { - //No need to calcminImage since we unwrap it + for (uint i = 0; i < dih.size(); i++) { + // No need to calcminImage since we unwrap it b1 = data->axes.MinImage(coords.Difference(dih[i].a1, dih[i].a0), box); b2 = data->axes.MinImage(coords.Difference(dih[i].a2, dih[i].a1), box); b3 = data->axes.MinImage(coords.Difference(dih[i].a3, dih[i].a2), box); @@ -396,37 +399,35 @@ double DCRotateOnAtom::CalcIntraBonded(TrialMol& mol, uint molIndex) return bondedEn; } -void DCRotateOnAtom::ParticleNonbonded(cbmc::TrialMol const& mol, - XYZArray const& trialPos, +void DCRotateOnAtom::ParticleNonbonded(cbmc::TrialMol const &mol, + XYZArray const &trialPos, const uint partIndex, - const uint trials) -{ + const uint trials) { ParticleNonbonded1_N(mol, trialPos, partIndex, trials); ParticleNonbonded1_4(mol, trialPos, partIndex, trials); ParticleNonbonded1_3(mol, trialPos, partIndex, trials); } -void DCRotateOnAtom::ParticleNonbonded1_N(cbmc::TrialMol const& mol, - XYZArray const& trialPos, - const uint partIndex, - const uint trials) -{ - double* nonbonded = data->nonbonded; +void DCRotateOnAtom::ParticleNonbonded1_N(cbmc::TrialMol const &mol, + XYZArray const &trialPos, + const uint partIndex, + const uint trials) { + double *nonbonded = data->nonbonded; uint box = mol.GetBox(); - const MoleculeKind& kind = mol.GetKind(); - //loop over all partners of the trial particle - const uint* partner = kind.sortedNB.Begin(partIndex); - const uint* end = kind.sortedNB.End(partIndex); + const MoleculeKind &kind = mol.GetKind(); + // loop over all partners of the trial particle + const uint *partner = kind.sortedNB.Begin(partIndex); + const uint *end = kind.sortedNB.End(partIndex); while (partner != end) { - if(mol.AtomExists(*partner) && + if (mol.AtomExists(*partner) && (std::find(atoms.begin(), atoms.end(), *partner) == atoms.end())) { for (uint t = 0; t < trials; ++t) { double distSq; - if(data->axes.InRcut(distSq, trialPos, t, mol.GetCoords(), *partner, box)) { - nonbonded[t] += data->ff.particles->CalcEn(distSq, - kind.AtomKind(partIndex), - kind.AtomKind(*partner), 1.0); - if(data->ff.electrostatic) { + if (data->axes.InRcut(distSq, trialPos, t, mol.GetCoords(), *partner, + box)) { + nonbonded[t] += data->ff.particles->CalcEn( + distSq, kind.AtomKind(partIndex), kind.AtomKind(*partner), 1.0); + if (data->ff.electrostatic) { double qi_qj_Fact = kind.AtomCharge(partIndex) * kind.AtomCharge(*partner) * num::qqFact; data->ff.particles->CalcCoulombAdd_1_4(nonbonded[t], distSq, @@ -439,30 +440,30 @@ void DCRotateOnAtom::ParticleNonbonded1_N(cbmc::TrialMol const& mol, } } -void DCRotateOnAtom::ParticleNonbonded1_4(cbmc::TrialMol const& mol, - XYZArray const& trialPos, - const uint partIndex, - const uint trials) -{ - if(!data->ff.OneFour) +void DCRotateOnAtom::ParticleNonbonded1_4(cbmc::TrialMol const &mol, + XYZArray const &trialPos, + const uint partIndex, + const uint trials) { + if (!data->ff.OneFour) return; - double* nonbonded = data->nonbonded; + double *nonbonded = data->nonbonded; uint box = mol.GetBox(); - const MoleculeKind& kind = mol.GetKind(); - //loop over all partners of the trial particle - const uint* partner = kind.sortedNB_1_4.Begin(partIndex); - const uint* end = kind.sortedNB_1_4.End(partIndex); + const MoleculeKind &kind = mol.GetKind(); + // loop over all partners of the trial particle + const uint *partner = kind.sortedNB_1_4.Begin(partIndex); + const uint *end = kind.sortedNB_1_4.End(partIndex); while (partner != end) { - if(mol.AtomExists(*partner) && + if (mol.AtomExists(*partner) && (std::find(atoms.begin(), atoms.end(), *partner) == atoms.end())) { for (uint t = 0; t < trials; ++t) { double distSq; - if(data->axes.InRcut(distSq, trialPos, t, mol.GetCoords(), *partner, box)) { + if (data->axes.InRcut(distSq, trialPos, t, mol.GetCoords(), *partner, + box)) { data->ff.particles->CalcAdd_1_4(nonbonded[t], distSq, kind.AtomKind(partIndex), kind.AtomKind(*partner)); - if(data->ff.electrostatic) { + if (data->ff.electrostatic) { double qi_qj_Fact = kind.AtomCharge(partIndex) * kind.AtomCharge(*partner) * num::qqFact; data->ff.particles->CalcCoulombAdd_1_4(nonbonded[t], distSq, @@ -475,30 +476,30 @@ void DCRotateOnAtom::ParticleNonbonded1_4(cbmc::TrialMol const& mol, } } -void DCRotateOnAtom::ParticleNonbonded1_3(cbmc::TrialMol const& mol, - XYZArray const& trialPos, - const uint partIndex, - const uint trials) -{ - if(!data->ff.OneThree) +void DCRotateOnAtom::ParticleNonbonded1_3(cbmc::TrialMol const &mol, + XYZArray const &trialPos, + const uint partIndex, + const uint trials) { + if (!data->ff.OneThree) return; - double* nonbonded = data->nonbonded; + double *nonbonded = data->nonbonded; uint box = mol.GetBox(); - const MoleculeKind& kind = mol.GetKind(); - //loop over all partners of the trial particle - const uint* partner = kind.sortedNB_1_3.Begin(partIndex); - const uint* end = kind.sortedNB_1_3.End(partIndex); + const MoleculeKind &kind = mol.GetKind(); + // loop over all partners of the trial particle + const uint *partner = kind.sortedNB_1_3.Begin(partIndex); + const uint *end = kind.sortedNB_1_3.End(partIndex); while (partner != end) { - if(mol.AtomExists(*partner) && + if (mol.AtomExists(*partner) && (std::find(atoms.begin(), atoms.end(), *partner) == atoms.end())) { for (uint t = 0; t < trials; ++t) { double distSq; - if(data->axes.InRcut(distSq, trialPos, t, mol.GetCoords(), *partner, box)) { + if (data->axes.InRcut(distSq, trialPos, t, mol.GetCoords(), *partner, + box)) { data->ff.particles->CalcAdd_1_4(nonbonded[t], distSq, kind.AtomKind(partIndex), kind.AtomKind(*partner)); - if(data->ff.electrostatic) { + if (data->ff.electrostatic) { double qi_qj_Fact = kind.AtomCharge(partIndex) * kind.AtomCharge(*partner) * num::qqFact; data->ff.particles->CalcCoulombAdd_1_4(nonbonded[t], distSq, @@ -511,4 +512,4 @@ void DCRotateOnAtom::ParticleNonbonded1_3(cbmc::TrialMol const& mol, } } -} +} // namespace cbmc diff --git a/src/cbmc/DCRotateOnAtom.h b/src/cbmc/DCRotateOnAtom.h index 884fb6762..f4b728896 100644 --- a/src/cbmc/DCRotateOnAtom.h +++ b/src/cbmc/DCRotateOnAtom.h @@ -1,64 +1,57 @@ -/******************************************************************************* -GPU OPTIMIZED MONTE CARLO (GOMC) 2.70 -Copyright (C) 2018 GOMC Group -A copy of the GNU General Public License can be found in the COPYRIGHT.txt -along with this program, also can be found at . -********************************************************************************/ -#ifndef DCROTATEONATOM -#define DCROTATEONATOM +/****************************************************************************** +GPU OPTIMIZED MONTE CARLO (GOMC) Copyright (C) GOMC Group +A copy of the MIT License can be found in License.txt with this program or at +. +******************************************************************************/ +#ifndef DCROTATEONATOM_H +#define DCROTATEONATOM_H +#include + +#include "BasicTypes.h" #include "DCComponent.h" #include "DCData.h" -#include "BasicTypes.h" -#include "TransformMatrix.h" #include "MolSetup.h" -#include +#include "TransformMatrix.h" using namespace mol_setup; -namespace cbmc -{ +namespace cbmc { class DCRotateOnAtom; -class DCRotateOnAtom : public DCComponent -{ +class DCRotateOnAtom : public DCComponent { public: - DCRotateOnAtom(DCData* data, const mol_setup::MolKind& kind, - uint a0, uint a1, uint a2); - ~DCRotateOnAtom() - { - delete[] multiPosRotions; - } - void PrepareNew(TrialMol& newMol, uint molIndex); - void PrepareOld(TrialMol& oldMol, uint molIndex); - void BuildOld(TrialMol& oldMol, uint molIndex); - void BuildNew(TrialMol& newMol, uint molIndex); - DCComponent* Clone() - { - return new DCRotateOnAtom(*this); - } + DCRotateOnAtom(DCData *data, const mol_setup::MolKind &kind, uint a0, uint a1, + uint a2); + ~DCRotateOnAtom() { delete[] multiPosRotions; } + void PrepareNew(TrialMol &newMol, uint molIndex); + void PrepareOld(TrialMol &oldMol, uint molIndex); + void BuildOld(TrialMol &oldMol, uint molIndex); + void BuildNew(TrialMol &newMol, uint molIndex); + DCComponent *Clone() { return new DCRotateOnAtom(*this); } private: - void ChooseTorsion(TrialMol& mol, uint molIndex, RotationMatrix& cross, - RotationMatrix& tensor); - void ChooseTorsionOld(TrialMol& mol, uint molIndex, RotationMatrix& cross, - RotationMatrix& tensor); - double CalcIntraBonded(TrialMol& mol, uint molIndex); - void ParticleNonbonded(cbmc::TrialMol const& mol, XYZArray const& trialPos, + void ChooseTorsion(TrialMol &mol, uint molIndex, RotationMatrix &cross, + RotationMatrix &tensor); + void ChooseTorsionOld(TrialMol &mol, uint molIndex, RotationMatrix &cross, + RotationMatrix &tensor); + double CalcIntraBonded(TrialMol &mol, uint molIndex); + void ParticleNonbonded(cbmc::TrialMol const &mol, XYZArray const &trialPos, const uint partIndex, const uint trials); - void ParticleNonbonded1_N(cbmc::TrialMol const& mol, XYZArray const& trialPos, + void ParticleNonbonded1_N(cbmc::TrialMol const &mol, XYZArray const &trialPos, const uint partIndex, const uint trials); - void ParticleNonbonded1_4(cbmc::TrialMol const& mol, XYZArray const& trialPos, + void ParticleNonbonded1_4(cbmc::TrialMol const &mol, XYZArray const &trialPos, const uint partIndex, const uint trials); - void ParticleNonbonded1_3(cbmc::TrialMol const& mol, XYZArray const& trialPos, + void ParticleNonbonded1_3(cbmc::TrialMol const &mol, XYZArray const &trialPos, const uint partIndex, const uint trials); - DCData* data; + DCData *data; XYZArray *multiPosRotions; uint a0, a1, a2, numAtom, totAtoms; std::vector atoms; std::vector ang; std::vector dih; }; -} -#endif +} // namespace cbmc + +#endif /*DCROTATEONATOM_H*/ diff --git a/src/cbmc/DCSingle.cpp b/src/cbmc/DCSingle.cpp index 5eb0d83a3..cb40adff0 100644 --- a/src/cbmc/DCSingle.cpp +++ b/src/cbmc/DCSingle.cpp @@ -1,44 +1,41 @@ -/******************************************************************************* -GPU OPTIMIZED MONTE CARLO (GOMC) 2.70 -Copyright (C) 2018 GOMC Group -A copy of the GNU General Public License can be found in the COPYRIGHT.txt -along with this program, also can be found at . -********************************************************************************/ +/****************************************************************************** +GPU OPTIMIZED MONTE CARLO (GOMC) Copyright (C) GOMC Group +A copy of the MIT License can be found in License.txt with this program or at +. +******************************************************************************/ #include "DCSingle.h" -#include "TrialMol.h" + +#include "CalculateEnergy.h" #include "DCData.h" +#include "Forcefield.h" #include "PRNG.h" -#include "CalculateEnergy.h" +#include "TrialMol.h" #include "XYZArray.h" -#include "Forcefield.h" -namespace cbmc -{ -DCSingle::DCSingle(DCData* data, uint atom) : data(data), atom(atom) -{ - if(data->nLJTrialsFirst < 1) { +namespace cbmc { +DCSingle::DCSingle(DCData *data, uint atom) : data(data), atom(atom) { + if (data->nLJTrialsFirst < 1) { std::cout << "Error: CBMC first atom trials must be greater than 0.\n"; exit(EXIT_FAILURE); } } -void DCSingle::BuildOld(TrialMol& oldMol, uint molIndex) -{ - PRNG& prng = data->prng; - XYZArray& positions = data->positions; +void DCSingle::BuildOld(TrialMol &oldMol, uint molIndex) { + PRNG &prng = data->prng; + XYZArray &positions = data->positions; uint nLJTrials = data->nLJTrialsFirst; - double* inter = data->inter; - double* real = data->real; - bool* overlap = data->overlap; + double *inter = data->inter; + double *real = data->real; + bool *overlap = data->overlap; double stepWeight = 0; std::fill_n(inter, nLJTrials, 0.0); std::fill_n(real, nLJTrials, 0.0); std::fill_n(overlap, nLJTrials, false); - if(oldMol.COMFix()) { + if (oldMol.COMFix()) { nLJTrials = 1; - } else if(oldMol.HasCav()) { + } else if (oldMol.HasCav()) { prng.FillWithRandomInCavity(positions, nLJTrials, oldMol.GetCavity(), oldMol.GetCavityCenter()); // must wrap the coordinates @@ -46,40 +43,39 @@ void DCSingle::BuildOld(TrialMol& oldMol, uint molIndex) } else { prng.FillWithRandom(positions, nLJTrials, data->axes, oldMol.GetBox()); } - positions.Set(0, data->axes.WrapPBC(oldMol.AtomPosition(atom), oldMol.GetBox())); + positions.Set(0, + data->axes.WrapPBC(oldMol.AtomPosition(atom), oldMol.GetBox())); data->calc.ParticleInter(inter, real, positions, overlap, atom, molIndex, oldMol.GetBox(), nLJTrials); for (uint trial = 0; trial < nLJTrials; ++trial) { - stepWeight += exp(-1 * data->ff.beta * - (inter[trial] + real[trial])); + stepWeight += exp(-1 * data->ff.beta * (inter[trial] + real[trial])); } oldMol.UpdateOverlap(overlap[0]); oldMol.MultWeight(stepWeight / nLJTrials); - oldMol.AddEnergy(Energy(0.0, 0.0, inter[0], real[0], - 0.0, 0.0, 0.0)); + oldMol.AddEnergy(Energy(0.0, 0.0, inter[0], real[0], 0.0, 0.0, 0.0)); oldMol.ConfirmOldAtom(atom); } -void DCSingle::BuildNew(TrialMol& newMol, uint molIndex) -{ - PRNG& prng = data->prng; - XYZArray& positions = data->positions; +void DCSingle::BuildNew(TrialMol &newMol, uint molIndex) { + PRNG &prng = data->prng; + XYZArray &positions = data->positions; uint nLJTrials = data->nLJTrialsFirst; - double* inter = data->inter; - double* real = data->real; - double* ljWeights = data->ljWeights; - bool* overlap = data->overlap; + double *inter = data->inter; + double *real = data->real; + double *ljWeights = data->ljWeights; + bool *overlap = data->overlap; std::fill_n(inter, nLJTrials, 0.0); std::fill_n(real, nLJTrials, 0.0); std::fill_n(ljWeights, nLJTrials, 0.0); std::fill_n(overlap, nLJTrials, false); - if(newMol.COMFix()) { + if (newMol.COMFix()) { nLJTrials = 1; - positions.Set(0, data->axes.WrapPBC(newMol.GetCavityCenter(), newMol.GetBox())); - } else if(newMol.HasCav()) { + positions.Set( + 0, data->axes.WrapPBC(newMol.GetCavityCenter(), newMol.GetBox())); + } else if (newMol.HasCav()) { prng.FillWithRandomInCavity(positions, nLJTrials, newMol.GetCavity(), newMol.GetCavityCenter()); // must wrap the coordinates @@ -92,15 +88,14 @@ void DCSingle::BuildNew(TrialMol& newMol, uint molIndex) double stepWeight = 0; for (uint trial = 0; trial < nLJTrials; ++trial) { - ljWeights[trial] = exp(-1 * data->ff.beta * - (inter[trial] + real[trial])); + ljWeights[trial] = exp(-1 * data->ff.beta * (inter[trial] + real[trial])); stepWeight += ljWeights[trial]; } uint winner = prng.PickWeighted(ljWeights, nLJTrials, stepWeight); newMol.UpdateOverlap(overlap[winner]); newMol.MultWeight(stepWeight / nLJTrials); - newMol.AddEnergy(Energy(0.0, 0.0, inter[winner], real[winner], - 0.0, 0.0, 0.0)); + newMol.AddEnergy( + Energy(0.0, 0.0, inter[winner], real[winner], 0.0, 0.0, 0.0)); newMol.AddAtom(atom, positions[winner]); } -} +} // namespace cbmc diff --git a/src/cbmc/DCSingle.h b/src/cbmc/DCSingle.h index e680d134e..858f9f6f4 100644 --- a/src/cbmc/DCSingle.h +++ b/src/cbmc/DCSingle.h @@ -1,40 +1,33 @@ -/******************************************************************************* -GPU OPTIMIZED MONTE CARLO (GOMC) 2.70 -Copyright (C) 2018 GOMC Group -A copy of the GNU General Public License can be found in the COPYRIGHT.txt -along with this program, also can be found at . -********************************************************************************/ +/****************************************************************************** +GPU OPTIMIZED MONTE CARLO (GOMC) Copyright (C) GOMC Group +A copy of the MIT License can be found in License.txt with this program or at +. +******************************************************************************/ #ifndef DCSINGLE_H #define DCSINGLE_H -#include "DCComponent.h" #include "BasicTypes.h" +#include "DCComponent.h" -namespace mol_setup -{ +namespace mol_setup { class MolKind; } -namespace cbmc -{ +namespace cbmc { class DCData; -class DCSingle : public DCComponent -{ +class DCSingle : public DCComponent { public: - DCSingle(DCData* data, uint atom); - void PrepareNew(TrialMol& newMol, uint molIndex) {}; - void PrepareOld(TrialMol& oldMol, uint molIndex) {}; - void BuildOld(TrialMol& oldMol, uint molIndex); - void BuildNew(TrialMol& newMol, uint molIndex); - DCComponent* Clone() - { - return new DCSingle(*this); - } + DCSingle(DCData *data, uint atom); + void PrepareNew(TrialMol &newMol, uint molIndex) {}; + void PrepareOld(TrialMol &oldMol, uint molIndex) {}; + void BuildOld(TrialMol &oldMol, uint molIndex); + void BuildNew(TrialMol &newMol, uint molIndex); + DCComponent *Clone() { return new DCSingle(*this); } private: - DCData* data; + DCData *data; uint atom; }; -} -#endif +} // namespace cbmc +#endif /*DCSINGLE_H*/ diff --git a/src/cbmc/TrialMol.cpp b/src/cbmc/TrialMol.cpp index 8869d7354..879690652 100644 --- a/src/cbmc/TrialMol.cpp +++ b/src/cbmc/TrialMol.cpp @@ -1,33 +1,24 @@ -/******************************************************************************* -GPU OPTIMIZED MONTE CARLO (GOMC) 2.70 -Copyright (C) 2018 GOMC Group -A copy of the GNU General Public License can be found in the COPYRIGHT.txt -along with this program, also can be found at . -********************************************************************************/ +/****************************************************************************** +GPU OPTIMIZED MONTE CARLO (GOMC) Copyright (C) GOMC Group +A copy of the MIT License can be found in License.txt with this program or at +. +******************************************************************************/ #include "TrialMol.h" -#include "BasicTypes.h" -#include "GeomLib.h" //for Theta -#include "EnergyTypes.h" -#include "MoleculeKind.h" -#include "XYZArray.h" -#include "BoxDimensions.h" - -#include //for sin, cos, atan2 -#include //swap #include +#include //swap + +#include "BoxDimensions.h" +#include "GeomLib.h" //for Theta #ifndef NDEBUG #include #endif -namespace cbmc -{ +namespace cbmc { -TrialMol::TrialMol(const MoleculeKind& k, const BoxDimensions& ax, - uint box) - : kind(&k), axes(&ax), box(box), tCoords(k.NumAtoms()), cavMatrix(3), - bCoords(k.NumAtoms()), totalWeight(1.0), bonds(k.bondList) -{ +TrialMol::TrialMol(const MoleculeKind &k, const BoxDimensions &ax, uint box) + : kind(&k), axes(&ax), box(box), tCoords(k.NumAtoms()), cavMatrix(3), + bCoords(k.NumAtoms()), totalWeight(1.0), bonds(k.bondList) { cavMatrix.Set(0, 1.0, 0.0, 0.0); cavMatrix.Set(1, 0.0, 1.0, 0.0); cavMatrix.Set(2, 0.0, 0.0, 1.0); @@ -43,10 +34,9 @@ TrialMol::TrialMol(const MoleculeKind& k, const BoxDimensions& ax, } TrialMol::TrialMol() - : kind(NULL), axes(NULL), box(0), tCoords(0), cavMatrix(3), bCoords(0), - comInCav(false), comFix(false), rotateBB(false), overlap(false), - atomBuilt(NULL), bonds() -{ + : kind(NULL), axes(NULL), box(0), tCoords(0), cavMatrix(3), bCoords(0), + comInCav(false), comFix(false), rotateBB(false), overlap(false), + atomBuilt(NULL), bonds() { backbone[0] = backbone[1] = 0; growingAtomIndex = 0; cavMatrix.Set(0, 1.0, 0.0, 0.0); @@ -54,12 +44,11 @@ TrialMol::TrialMol() cavMatrix.Set(2, 0.0, 0.0, 1.0); } -TrialMol::TrialMol(const TrialMol& other) : - kind(other.kind), axes(other.axes), box(other.box), - tCoords(other.tCoords), cavMatrix(other.cavMatrix), - bCoords(other.bCoords), en(other.en), totalWeight(other.totalWeight), - basisPoint(other.basisPoint), bonds(other.bonds) -{ +TrialMol::TrialMol(const TrialMol &other) + : kind(other.kind), axes(other.axes), box(other.box), + tCoords(other.tCoords), cavMatrix(other.cavMatrix), + bCoords(other.bCoords), en(other.en), totalWeight(other.totalWeight), + basisPoint(other.basisPoint), bonds(other.bonds) { atomBuilt = new bool[kind->NumAtoms()]; std::copy(other.atomBuilt, other.atomBuilt + kind->NumAtoms(), atomBuilt); bonds.Unset(); @@ -74,14 +63,12 @@ TrialMol::TrialMol(const TrialMol& other) : cavMatrix.Set(2, 0.0, 0.0, 1.0); } -TrialMol& TrialMol::operator=(TrialMol other) -{ +TrialMol &TrialMol::operator=(TrialMol other) { swap(*this, other); return *this; } -void swap(TrialMol& a, TrialMol& b) -{ +void swap(TrialMol &a, TrialMol &b) { using std::swap; swap(a.kind, b.kind); swap(a.axes, b.axes); @@ -112,38 +99,28 @@ void swap(TrialMol& a, TrialMol& b) b.cavMatrix.Set(2, 0.0, 0.0, 1.0); } -TrialMol::~TrialMol() -{ - delete[] atomBuilt; -} +TrialMol::~TrialMol() { delete[] atomBuilt; } -void TrialMol::AddAtom(const uint index, const XYZ& loc) -{ +void TrialMol::AddAtom(const uint index, const XYZ &loc) { tCoords.Set(index, loc); atomBuilt[index] = true; } -void TrialMol::SetAtomCoords(uint index, const XYZ& loc) -{ +void TrialMol::SetAtomCoords(uint index, const XYZ &loc) { tCoords.Set(index, loc); } -void TrialMol::ConfirmOldAtom(uint i) -{ - atomBuilt[i] = true; -} +void TrialMol::ConfirmOldAtom(uint i) { atomBuilt[i] = true; } -//!Returns rectangular coordinates of an addition -//!Determines coordinates with respect to current basis -XYZ TrialMol::GetRectCoords(double bond, double theta, double phi) const -{ - //rotation/translation from growth to sim coordinates +//! Returns rectangular coordinates of an addition +//! Determines coordinates with respect to current basis +XYZ TrialMol::GetRectCoords(double bond, double theta, double phi) const { + // rotation/translation from growth to sim coordinates return axes->WrapPBC(RawRectCoords(bond, theta, phi) + basisPoint, box); } -//conversion from polar coordinates to rectangular growth coordinates -XYZ TrialMol::RawRectCoords(double bond, double theta, double phi) const -{ +// conversion from polar coordinates to rectangular growth coordinates +XYZ TrialMol::RawRectCoords(double bond, double theta, double phi) const { XYZ result(bond, bond, bond); double sinTh = sin(theta); result.x *= sinTh * cos(phi); @@ -153,8 +130,7 @@ XYZ TrialMol::RawRectCoords(double bond, double theta, double phi) const } void TrialMol::OldThetaAndPhi(const uint atom, const uint lastAtom, - double& theta, double& phi) const -{ + double &theta, double &phi) const { XYZ diff = tCoords.Difference(atom, lastAtom); diff = axes->MinImage(diff, box); XYZ growthCoords = worldToGrowth.Apply(diff); @@ -163,51 +139,44 @@ void TrialMol::OldThetaAndPhi(const uint atom, const uint lastAtom, return; } -double TrialMol::OldDistSq(const uint lastAtom, const uint atom) -{ +double TrialMol::OldDistSq(const uint lastAtom, const uint atom) { XYZ diff = tCoords.Difference(atom, lastAtom); diff = axes->MinImage(diff, box); double distSq = diff.x * diff.x + diff.y * diff.y + diff.z * diff.z; return distSq; } -double TrialMol::DistSq(const XYZ& a, const XYZ& b) -{ +double TrialMol::DistSq(const XYZ &a, const XYZ &b) { XYZ diff = a - b; diff = axes->MinImage(diff, box); double distSq = diff.x * diff.x + diff.y * diff.y + diff.z * diff.z; return distSq; } -//!Return angle in radians between confirmed atoms a-b-c -double TrialMol::GetTheta(uint a, uint b, uint c) const -{ - return geom::Theta( - axes->MinImage(tCoords.Difference(a, b), box), - axes->MinImage(tCoords.Difference(c, b), box)); +//! Return angle in radians between confirmed atoms a-b-c +double TrialMol::GetTheta(uint a, uint b, uint c) const { + return geom::Theta(axes->MinImage(tCoords.Difference(a, b), box), + axes->MinImage(tCoords.Difference(c, b), box)); } -//!Return dihedral in radians between confirmed atoms a-b-c-d -double TrialMol::GetPhi(uint a, uint b, uint c, uint d) const -{ - return geom::Phi( - axes->MinImage(tCoords.Difference(b, a), box), - axes->MinImage(tCoords.Difference(c, b), box), - axes->MinImage(tCoords.Difference(d, c), box)); +//! Return dihedral in radians between confirmed atoms a-b-c-d +double TrialMol::GetPhi(uint a, uint b, uint c, uint d) const { + return geom::Phi(axes->MinImage(tCoords.Difference(b, a), box), + axes->MinImage(tCoords.Difference(c, b), box), + axes->MinImage(tCoords.Difference(d, c), box)); } -void TrialMol::SetBasis(const uint p1, const uint p2, const uint p3) -{ +void TrialMol::SetBasis(const uint p1, const uint p2, const uint p3) { using namespace geom; - //W is unit vec of p1->p2 + // W is unit vec of p1->p2 XYZ wVec = axes->MinImage(tCoords.Difference(p2, p1), box); wVec.Normalize(); - //U will be unit projection of p2->p3 onto plane normal to W + // U will be unit projection of p2->p3 onto plane normal to W XYZ uVec = axes->MinImage(tCoords.Difference(p3, p2), box); - //V is unit vec perpendicular to both W and U + // V is unit vec perpendicular to both W and U XYZ vVec = Cross(wVec, uVec); vVec.Normalize(); - //Finish X' + // Finish X' uVec = Cross(vVec, wVec); growthToWorld.BasisRotation(uVec, vVec, wVec); @@ -215,83 +184,68 @@ void TrialMol::SetBasis(const uint p1, const uint p2, const uint p3) basisPoint = tCoords.Get(p1); } -void TrialMol::SetBasis(const uint p1, const uint p2) -{ +void TrialMol::SetBasis(const uint p1, const uint p2) { using namespace geom; - //W is unit vec of p1->p2 + // W is unit vec of p1->p2 XYZ wVec = axes->MinImage(tCoords.Difference(p2, p1), box); wVec.Normalize(); XYZ uVec; - //check to make sure our W isn't in line with the standard X Axis + // check to make sure our W isn't in line with the standard X Axis if (std::abs(wVec.x) < 0.8) { - //V will be W x the standard X unit vec + // V will be W x the standard X unit vec uVec = XYZ(1.0, 0.0, 0.0); } else { - //V will be W x the standard Y unit vec + // V will be W x the standard Y unit vec uVec = XYZ(0.0, 1.0, 0.0); } XYZ vVec = Cross(wVec, uVec); vVec.Normalize(); - //U is unit vec perpendicular to both V and W + // U is unit vec perpendicular to both V and W uVec = Cross(vVec, wVec); growthToWorld.BasisRotation(uVec, vVec, wVec); worldToGrowth = growthToWorld.Inverse(); basisPoint = tCoords.Get(p1); - } -void TrialMol::ShiftBasis(const uint p1) -{ - basisPoint = tCoords.Get(p1); -} +void TrialMol::ShiftBasis(const uint p1) { basisPoint = tCoords.Get(p1); } -void TrialMol::ShiftBasis(const XYZ cent) -{ - basisPoint = cent; -} +void TrialMol::ShiftBasis(const XYZ cent) { basisPoint = cent; } -void TrialMol::ResetBasis() -{ +void TrialMol::ResetBasis() { growthToWorld.LoadIdentity(); worldToGrowth.LoadIdentity(); basisPoint = XYZ(0, 0, 0); } double TrialMol::PhiBetweenAngles(double theta1, double theta2, - double interior) -{ - double y = (cos(interior) - cos(theta1) * cos(theta2)) - / (sin(theta1) * sin(theta2)); + double interior) { + double y = + (cos(interior) - cos(theta1) * cos(theta2)) / (sin(theta1) * sin(theta2)); return M_PI_2 - atan2(y, sqrt(1 - y * y)); } - -void TrialMol::SetCoords(const XYZArray& coords, uint start) -{ +void TrialMol::SetCoords(const XYZArray &coords, uint start) { coords.CopyRange(tCoords, start, 0, tCoords.Count()); } -void TrialMol::SetBCoords(const XYZArray& coords, uint start) -{ +void TrialMol::SetBCoords(const XYZArray &coords, uint start) { coords.CopyRange(bCoords, start, 0, bCoords.Count()); } -double TrialMol::AngleDist(const double b1, const double b2, const double theta) -{ - if(!kind->oneThree) +double TrialMol::AngleDist(const double b1, const double b2, + const double theta) { + if (!kind->oneThree) return 0.0; else { double v = b1 * b1 - 2 * b1 * b2 * cos(theta) + b2 * b2; return v; } - } double TrialMol::DihedDist(const double b1, const double b2, const double b3, const double theta1, const double theta2, - const double phi) -{ - if(!kind->oneFour) + const double phi) { + if (!kind->oneFour) return 0.0; else { double i = b1 * cos(theta1) - b2 + b3 * cos(theta2); @@ -299,17 +253,14 @@ double TrialMol::DihedDist(const double b1, const double b2, const double b3, double k = -b1 * sin(theta1) + b3 * sin(theta2) * cos(phi); return (i * i + j * j + k * k); } - } -void TrialMol::SetCavMatrix(const XYZArray& matrix) -{ +void TrialMol::SetCavMatrix(const XYZArray &matrix) { matrix.CopyRange(cavMatrix, 0, 0, 3); } -void TrialMol::SetSeed(const XYZ& coords, const XYZ& cav, const bool inCav, - const bool fixCOM, const bool rotBB) -{ +void TrialMol::SetSeed(const XYZ &coords, const XYZ &cav, const bool inCav, + const bool fixCOM, const bool rotBB) { cavityCenter = coords; cavity = cav; comInCav = inCav; @@ -317,35 +268,32 @@ void TrialMol::SetSeed(const XYZ& coords, const XYZ& cav, const bool inCav, rotateBB = rotBB; } -void TrialMol::SetSeed(const bool inCav, const bool fixCOM, const bool rotBB) -{ +void TrialMol::SetSeed(const bool inCav, const bool fixCOM, const bool rotBB) { comInCav = inCav; comFix = fixCOM; rotateBB = rotBB; } -void TrialMol::SetBackBone(const int bb[2]) -{ +void TrialMol::SetBackBone(const int bb[2]) { backbone[0] = bb[0]; backbone[1] = bb[1]; } -XYZ TrialMol::GetCOM() -{ +XYZ TrialMol::GetCOM() { XYZ tcom; uint atomNumber = tCoords.Count(); XYZArray temp(tCoords); axes->UnwrapPBC(temp, box, tCoords.Get(0)); tCoords = temp; - for(uint p = 0; p < atomNumber; p++) { + for (uint p = 0; p < atomNumber; p++) { tcom += temp.Get(p); } tcom *= (1.0 / (double)(atomNumber)); - //Unwrap with respect to COM + // Unwrap with respect to COM axes->UnwrapPBC(tCoords, box, tcom); return tcom; } -} +} // namespace cbmc diff --git a/src/cbmc/TrialMol.h b/src/cbmc/TrialMol.h index a961bd8a8..e95695278 100644 --- a/src/cbmc/TrialMol.h +++ b/src/cbmc/TrialMol.h @@ -1,31 +1,28 @@ -/******************************************************************************* -GPU OPTIMIZED MONTE CARLO (GOMC) 2.70 -Copyright (C) 2018 GOMC Group -A copy of the GNU General Public License can be found in the COPYRIGHT.txt -along with this program, also can be found at . -********************************************************************************/ +/****************************************************************************** +GPU OPTIMIZED MONTE CARLO (GOMC) Copyright (C) GOMC Group +A copy of the MIT License can be found in License.txt with this program or at +. +******************************************************************************/ #ifndef TRIALMOL_H #define TRIALMOL_H -#include "EnergyTypes.h" -#include "XYZArray.h" -#include "TransformMatrix.h" #include "BasicTypes.h" -#include "MoleculeKind.h" +#include "EnergyTypes.h" #include "GeomLib.h" +#include "MoleculeKind.h" +#include "TransformMatrix.h" +#include "XYZArray.h" class MoleculeKind; class BoxDimensions; class CalculateEnergy; -//! Class for keeping track of part-built molecules during CBMC -namespace cbmc -{ +//! Class for keeping track of partially-built molecules during CBMC +namespace cbmc { struct Bonds { public: - Bonds(const BondList &bList) - { - for(uint b = 0; b < bList.count; b++) { + Bonds(const BondList &bList) { + for (uint b = 0; b < bList.count; b++) { a0.push_back(bList.part1[b]); a1.push_back(bList.part2[b]); kind.push_back(bList.kinds[b]); @@ -34,13 +31,9 @@ struct Bonds { } } - Bonds() - { - count = 0; - } + Bonds() { count = 0; } - Bonds(const Bonds& other) - { + Bonds(const Bonds &other) { a0 = other.a0; a1 = other.a1; kind = other.kind; @@ -48,34 +41,29 @@ struct Bonds { count = other.count; } - void AddBond(const uint p0, const uint p1) - { - for(uint b = 0; b < count; b++) { - if(a0[b] == p0 && a1[b] == p1) { + void AddBond(const uint p0, const uint p1) { + for (uint b = 0; b < count; b++) { + if (a0[b] == p0 && a1[b] == p1) { bondExist[b] = true; - } else if(a0[b] == p1 && a1[b] == p0) { + } else if (a0[b] == p1 && a1[b] == p0) { bondExist[b] = true; } } } - bool BondExist(const uint p0, const uint p1) - { - for(uint b = 0; b < count; b++) { - if(a0[b] == p0 && a1[b] == p1) { + bool BondExist(const uint p0, const uint p1) { + for (uint b = 0; b < count; b++) { + if (a0[b] == p0 && a1[b] == p1) { return bondExist[b]; - } else if(a0[b] == p1 && a1[b] == p0) { + } else if (a0[b] == p1 && a1[b] == p0) { return bondExist[b]; } } - //We should not reach here + // We should not reach here return false; } - void Unset() - { - std::fill(bondExist.begin(), bondExist.end(), false); - } + void Unset() { std::fill(bondExist.begin(), bondExist.end(), false); } private: std::vector a0, a1, kind; @@ -83,36 +71,27 @@ struct Bonds { uint count; }; -class TrialMol -{ +class TrialMol { public: - //!Construct TrialMol of kind k to be evaluated in box with axes ax. - TrialMol(const MoleculeKind& k, const BoxDimensions& ax, - uint box); - //!Construct invalid default TrialMol + //! Construct TrialMol of kind k to be evaluated in box with axes ax. + TrialMol(const MoleculeKind &k, const BoxDimensions &ax, uint box); + //! Construct invalid default TrialMol TrialMol(); - TrialMol(const TrialMol& other); - TrialMol& operator=(TrialMol other); - friend void swap(TrialMol& a, TrialMol& b); + TrialMol(const TrialMol &other); + TrialMol &operator=(TrialMol other); + friend void swap(TrialMol &a, TrialMol &b); - //!True if this has been initialized to be valid - bool IsValid() const - { - return (atomBuilt != NULL); - } + //! True if this has been initialized to be valid + bool IsValid() const { return (atomBuilt != NULL); } - void AddAtom(uint index, const XYZ& position); - void SetAtomCoords(uint index, const XYZ& loc); + void AddAtom(uint index, const XYZ &position); + void SetAtomCoords(uint index, const XYZ &loc); - void AddEnergy(const Energy& energy) - { - en += energy; - } + void AddEnergy(const Energy &energy) { en += energy; } - //Keep the tcoords and reset everythings - void Reset() - { + // Keep the tcoords and reset everything + void Reset() { totalWeight = 1.0; std::fill_n(atomBuilt, kind->NumAtoms(), false); growthToWorld.LoadIdentity(); @@ -121,32 +100,32 @@ class TrialMol overlap = false; } - //!Confirms that atom at index i has been built (used for oldMols) + //! Confirms that atom at index i has been built (used for oldMols) void ConfirmOldAtom(uint i); - //!Sets an orthonormal basis for coordinate conversion. + //! Sets an orthonormal basis for coordinate conversion. /*!\param p1 Index of particle new additions will be bonded to * \param p2 Index of particle that will be in angles with new additions * \param p3 Index of particle against which dihedrals will be measured */ void SetBasis(uint p1, uint p2, uint p3); - //!Sets an orthonormal basis for coordinate conversion. + //! Sets an orthonormal basis for coordinate conversion. /*!\param p1 Index of particle new additions will be bonded to * \param p2 Index of particle that will be in angles with new additions */ void SetBasis(uint p1, uint p2); - //!Shifts the current basis to the position of p1, but does not rotate it. + //! Shifts the current basis to the position of p1, but does not rotate it. void ShiftBasis(uint p1); - //!Shifts the current basis to the XYZ coordinate. + //! Shifts the current basis to the XYZ coordinate. void ShiftBasis(XYZ cent); - //!Resets basis to box coordinate system + //! Resets basis to box coordinate system void ResetBasis(); - //!Returns wrapped rectangular coordinates of a candidate position; + //! Returns wrapped rectangular coordinates of a candidate position; XYZ GetRectCoords(double bond, double theta, double phi) const; XYZ RawRectCoords(double bond, double theta, double phi) const; @@ -154,172 +133,98 @@ class TrialMol // Returns the dihedral angle between two positions /* \param theta1 Theta spherical coordinate of first position * \param theta2 Theta spherical coordinate of second position - * \param interior The interor angle between the positions + * \param interior The interior angle between the positions */ - static double PhiBetweenAngles(double theta1, double theta2, - double interior); + static double PhiBetweenAngles(double theta1, double theta2, double interior); - //!Return angle in radians between confirmed atoms a-b-c + //! Return angle in radians between confirmed atoms a-b-c double GetTheta(uint a, uint b, uint c) const; - //!Return dihedral in radians between confirmed atoms a-b-c-d + //! Return dihedral in radians between confirmed atoms a-b-c-d double GetPhi(uint a, uint b, uint c, uint d) const; - //!Calculates theta and phi coords for atom in the current basis - //!centered on lastAtom. theta in [0, pi], phi in (-pi, pi] - void OldThetaAndPhi(uint atom, uint lastAtom, - double& theta, double& phi) const; + //! Calculates theta and phi coords for atom in the current basis + //! centered on lastAtom. theta in [0, pi], phi in (-pi, pi] + void OldThetaAndPhi(uint atom, uint lastAtom, double &theta, + double &phi) const; - //!calculate distance between atoms belong to specified angle + //! calculate distance between atoms belong to specified angle double AngleDist(const double b1, const double b2, const double theta); - //!calculate distance between atoms belong to specified dihedral + //! calculate distance between atoms belong to specified dihedral double DihedDist(const double b1, const double b2, const double b3, - const double theta1, const double theta2, - const double phi); + const double theta1, const double theta2, const double phi); - //!calculate distance between two atom in oldMol + //! calculate distance between two atom in oldMol double OldDistSq(const uint atom, const uint lastAtom); - //calculate min image distance between a and b - double DistSq(const XYZ& a, const XYZ& b); + // calculate min image distance between a and b + double DistSq(const XYZ &a, const XYZ &b); - const Energy& GetEnergy() const - { - return en; - } - double GetWeight() const - { - return totalWeight; - } - void SetWeight(double w) - { - totalWeight = w; - } - void MultWeight(double w) - { - totalWeight *= w; - } + const Energy &GetEnergy() const { return en; } + double GetWeight() const { return totalWeight; } + void SetWeight(double w) { totalWeight = w; } + void MultWeight(double w) { totalWeight *= w; } - uint GetBox() const - { - return box; - } - const BoxDimensions& GetAxes() const - { - return *axes; - } - const MoleculeKind& GetKind() const - { - return *kind; - } + uint GetBox() const { return box; } + const BoxDimensions &GetAxes() const { return *axes; } + const MoleculeKind &GetKind() const { return *kind; } - bool OneFour() const - { - return kind->oneFour; - } + bool OneFour() const { return kind->oneFour; } - //!Returns reference to coordinates of TrialMol. - const XYZArray& GetCoords() const - { - return tCoords; - } + //! Returns reference to coordinates of TrialMol. + const XYZArray &GetCoords() const { return tCoords; } - //!Returns reference to coordinates of the backup TrialMol. - const XYZArray& GetBCoords() const - { - return bCoords; - } + //! Returns reference to coordinates of the backup TrialMol. + const XYZArray &GetBCoords() const { return bCoords; } - //!Returns position of atom i (undefined if it doesn't exist yet) - XYZ AtomPosition(const uint atom) const - { - return tCoords.Get(atom); - } + //! Returns position of atom i (undefined if it doesn't exist yet) + XYZ AtomPosition(const uint atom) const { return tCoords.Get(atom); } - //!Copies 1 molecule's worth of coordinates from coords[start] onwards to tCoords - void SetCoords(const XYZArray& coords, uint start); + //! Copies 1 molecule's worth of coordinates from coords[start] onward to + //! tCoords + void SetCoords(const XYZArray &coords, uint start); - //!Copies 1 molecule's worth of coordinates from coords[start] onwards to bCoords - void SetBCoords(const XYZArray& coords, uint start); + //! Copies 1 molecule's worth of coordinates from coords[start] onward to + //! bCoords + void SetBCoords(const XYZArray &coords, uint start); - bool AtomExists(uint index) const - { - return atomBuilt[index]; - } + bool AtomExists(uint index) const { return atomBuilt[index]; } - void UpdateOverlap(const bool state) - { - overlap |= state; - } + void UpdateOverlap(const bool state) { overlap |= state; } - bool HasOverlap() const - { - return overlap; - } + bool HasOverlap() const { return overlap; } - //Used in MEMC move - void SetSeed(const XYZ& coords, const XYZ& cav, const bool inCav, + // Used in MEMC move + void SetSeed(const XYZ &coords, const XYZ &cav, const bool inCav, const bool fixCOM, const bool rotBB); void SetSeed(const bool inCav, const bool fixCOM, const bool rotBB); void SetBackBone(const int bb[2]); // sets atom index where molecule start growing - void SetGrowingAtomIndex(const int & idx) - { - growingAtomIndex = idx; - } - XYZ Transform(const XYZ& a) - { - return geom::Transform(cavMatrix, a); - } - void TransposeMatrix(XYZArray &invMatrix) - { + void SetGrowingAtomIndex(const int &idx) { growingAtomIndex = idx; } + XYZ Transform(const XYZ &a) { return geom::Transform(cavMatrix, a); } + void TransposeMatrix(XYZArray &invMatrix) { return geom::TransposeMatrix(invMatrix, cavMatrix); } - bool HasCav() const - { - return comInCav; - } - bool COMFix() const - { - return comFix; - } - bool RotateBB() const - { - return rotateBB; - } - void SetCavMatrix(const XYZArray& matrix); - XYZ GetCavityCenter() const - { - return cavityCenter; - } - XYZ GetCavity() const - { - return cavity; - } - //return unwrap com of tcoords so tcoords must be set + bool HasCav() const { return comInCav; } + bool COMFix() const { return comFix; } + bool RotateBB() const { return rotateBB; } + void SetCavMatrix(const XYZArray &matrix); + XYZ GetCavityCenter() const { return cavityCenter; } + XYZ GetCavity() const { return cavity; } + // return unwrap com of tcoords so tcoords must be set XYZ GetCOM(); // returns the backbone index - uint GetAtomBB(const uint i) const - { - return backbone[i]; - } + uint GetAtomBB(const uint i) const { return backbone[i]; } // returns the growing atom index - int GetGrowingAtomIndex() const - { - return growingAtomIndex; - } + int GetGrowingAtomIndex() const { return growingAtomIndex; } - //set built bond to true - void AddBonds(const uint p0, const uint p1) - { - bonds.AddBond(p0, p1); - } - //check to see if bond exist or not - bool BondsExist(const uint p0, const uint p1) - { + // set built bond to true + void AddBonds(const uint p0, const uint p1) { bonds.AddBond(p0, p1); } + // check to see if bond exist or not + bool BondsExist(const uint p0, const uint p1) { return bonds.BondExist(p0, p1); } @@ -328,28 +233,25 @@ class TrialMol private: friend class CalculateEnergy; - const MoleculeKind* kind; - const BoxDimensions* axes; + const MoleculeKind *kind; + const BoxDimensions *axes; uint box; XYZArray tCoords, cavMatrix; - XYZArray bCoords; //used to find the angle and theta in rings molecule + XYZArray bCoords; // used to find the angle and theta in rings molecule Energy en; double totalWeight; RotationMatrix growthToWorld; RotationMatrix worldToGrowth; XYZ basisPoint; - XYZ cavityCenter, cavity; //The center and cavity dimensions + XYZ cavityCenter, cavity; // The center and cavity dimensions int backbone[2]; - int growingAtomIndex; // use to start growing atom using CD-CBMC + int growingAtomIndex; // used to start growing atom using CD-CBMC bool comInCav, comFix, rotateBB; bool overlap; - bool* atomBuilt; - //To check the status of built bonds + bool *atomBuilt; + // To check the status of built bonds Bonds bonds; }; -} - - - +} // namespace cbmc -#endif +#endif /*TRIALMOL_H*/ diff --git a/src/moves/CrankShaft.h b/src/moves/CrankShaft.h index eeb0da593..1b2a4e78f 100644 --- a/src/moves/CrankShaft.h +++ b/src/moves/CrankShaft.h @@ -1,35 +1,33 @@ -/******************************************************************************* -GPU OPTIMIZED MONTE CARLO (GOMC) 2.70 -Copyright (C) 2018 GOMC Group -A copy of the GNU General Public License can be found in the COPYRIGHT.txt -along with this program, also can be found at . -********************************************************************************/ +/****************************************************************************** +GPU OPTIMIZED MONTE CARLO (GOMC) Copyright (C) GOMC Group +A copy of the MIT License can be found in License.txt with this program or at +. +******************************************************************************/ #ifndef CRANKSHAFT_H #define CRANKSHAFT_H - #include "MoveBase.h" #include "TrialMol.h" -//#define DEBUG_MOVES +// #define DEBUG_MOVES -class CrankShaft : public MoveBase -{ +class CrankShaft : public MoveBase { public: - - CrankShaft(System &sys, StaticVals const& statV) : MoveBase(sys, statV), - molLookRef(sys.molLookupRef), ffRef(statV.forcefield) - {} + CrankShaft(System &sys, StaticVals const &statV) + : MoveBase(sys, statV), molLookRef(sys.molLookupRef), + ffRef(statV.forcefield) {} virtual uint Prep(const double subDraw, const double movPerc); // To relax the system in NE_MTMC move - virtual uint PrepNEMTMC(const uint box, const uint midx = 0, const uint kidx = 0) { + virtual uint PrepNEMTMC(const uint box, const uint midx = 0, + const uint kidx = 0) { return mv::fail_state::NO_FAIL; } virtual uint Transform(); virtual void CalcEn(); virtual void Accept(const uint earlyReject, const ulong step); virtual void PrintAcceptKind(); + private: uint GetBoxAndMol(const double subDraw, const double movPerc); MolPick molPick; @@ -41,16 +39,16 @@ class CrankShaft : public MoveBase double correct_old, correct_new; cbmc::TrialMol oldMol, newMol; Intermolecular recipDiff; - MoleculeLookup & molLookRef; - Forcefield const& ffRef; + MoleculeLookup &molLookRef; + Forcefield const &ffRef; }; -void CrankShaft::PrintAcceptKind() -{ - for(uint k = 0; k < molRef.GetKindsCount(); k++) { - printf("%-30s %-5s ", "% Accepted Crank-Shaft ", molRef.kinds[k].name.c_str()); - for(uint b = 0; b < BOX_TOTAL; b++) { - if(moveSetRef.GetTrial(b, mv::CRANKSHAFT, k) > 0) +void CrankShaft::PrintAcceptKind() { + for (uint k = 0; k < molRef.GetKindsCount(); k++) { + printf("%-30s %-5s ", "% Accepted Crank-Shaft ", + molRef.kinds[k].name.c_str()); + for (uint b = 0; b < BOX_TOTAL; b++) { + if (moveSetRef.GetTrial(b, mv::CRANKSHAFT, k) > 0) printf("%10.5f ", (100.0 * moveSetRef.GetAccept(b, mv::CRANKSHAFT, k))); else printf("%10.5f ", 0.0); @@ -59,18 +57,17 @@ void CrankShaft::PrintAcceptKind() } } -inline uint CrankShaft::GetBoxAndMol(const double subDraw, const double movPerc) -{ - +inline uint CrankShaft::GetBoxAndMol(const double subDraw, + const double movPerc) { #if ENSEMBLE == GCMC sourceBox = mv::BOX0; uint state = prng.PickMol(molIndex, kindIndex, sourceBox, subDraw, movPerc); #else - uint state = prng.PickMolAndBox(molIndex, kindIndex, sourceBox, subDraw, - movPerc); + uint state = + prng.PickMolAndBox(molIndex, kindIndex, sourceBox, subDraw, movPerc); #endif - //molecule will be removed and insert in same box + // molecule will be removed and insert in same box destBox = sourceBox; if (state == mv::fail_state::NO_FAIL) { @@ -80,8 +77,7 @@ inline uint CrankShaft::GetBoxAndMol(const double subDraw, const double movPerc) return state; } -inline uint CrankShaft::Prep(const double subDraw, const double movPerc) -{ +inline uint CrankShaft::Prep(const double subDraw, const double movPerc) { GOMC_EVENT_START(1, GomcProfileEvent::PREP_CRANKSHAFT); overlap = false; uint state = GetBoxAndMol(subDraw, movPerc); @@ -94,9 +90,7 @@ inline uint CrankShaft::Prep(const double subDraw, const double movPerc) return state; } - -inline uint CrankShaft::Transform() -{ +inline uint CrankShaft::Transform() { GOMC_EVENT_START(1, GomcProfileEvent::TRANS_CRANKSHAFT); cellList.RemoveMol(molIndex, sourceBox, coordCurrRef); molRef.kinds[kindIndex].CrankShaft(oldMol, newMol, molIndex); @@ -105,8 +99,7 @@ inline uint CrankShaft::Transform() return mv::fail_state::NO_FAIL; } -inline void CrankShaft::CalcEn() -{ +inline void CrankShaft::CalcEn() { GOMC_EVENT_START(1, GomcProfileEvent::CALC_EN_CRANKSHAFT); // since number of molecules would not change in the box, W_recip = 1.0; @@ -116,51 +109,47 @@ inline void CrankShaft::CalcEn() if (newMol.GetWeight() > SMALL_WEIGHT && !overlap) { correct_new = calcEwald->SwapCorrection(newMol, molIndex); correct_old = calcEwald->SwapCorrection(oldMol, molIndex); - recipDiff.energy = calcEwald->MolReciprocal(newMol.GetCoords(), molIndex, - sourceBox); - //self energy is same - W_recip = exp(-1.0 * ffRef.beta * (recipDiff.energy + correct_new - - correct_old)); + recipDiff.energy = + calcEwald->MolReciprocal(newMol.GetCoords(), molIndex, sourceBox); + // self energy is same + W_recip = + exp(-1.0 * ffRef.beta * (recipDiff.energy + correct_new - correct_old)); } GOMC_EVENT_STOP(1, GomcProfileEvent::CALC_EN_CRANKSHAFT); } - -inline void CrankShaft::Accept(const uint rejectState, const ulong step) -{ +inline void CrankShaft::Accept(const uint rejectState, const ulong step) { GOMC_EVENT_START(1, GomcProfileEvent::ACC_CRANKSHAFT); bool result; - //If we didn't skip the move calculation - if(rejectState == mv::fail_state::NO_FAIL) { + // If we didn't skip the move calculation + if (rejectState == mv::fail_state::NO_FAIL) { double Wo = oldMol.GetWeight(); double Wn = newMol.GetWeight(); double Wrat = Wn / Wo * W_recip; - //safety to make sure move will be rejected in overlap case - if(newMol.GetWeight() > SMALL_WEIGHT && !overlap) { + // safety to make sure move will be rejected in overlap case + if (newMol.GetWeight() > SMALL_WEIGHT && !overlap) { result = prng() < Wrat; } else result = false; - - if(result) { - //Add rest of energy. + if (result) { + // Add rest of energy. sysPotRef.boxEnergy[sourceBox] -= oldMol.GetEnergy(); sysPotRef.boxEnergy[destBox] += newMol.GetEnergy(); - //Add Reciprocal energy difference + // Add Reciprocal energy difference sysPotRef.boxEnergy[destBox].recip += recipDiff.energy; - //Add correction energy + // Add correction energy sysPotRef.boxEnergy[sourceBox].correction -= correct_old; sysPotRef.boxEnergy[destBox].correction += correct_new; - //Set coordinates, new COM; shift index to new box's list + // Set coordinates, new COM; shift index to new box's list newMol.GetCoords().CopyRange(coordCurrRef, 0, pStart, pLen); comCurrRef.SetNew(molIndex, destBox); cellList.AddMol(molIndex, destBox, coordCurrRef); - - //Zero out box energies to prevent small number - //errors in double. + // Zero out box energies to prevent small number + // errors in double. if (molLookRef.NumInBox(sourceBox) == 1) { sysPotRef.boxEnergy[sourceBox].inter = 0; sysPotRef.boxVirial[sourceBox].inter = 0; @@ -170,21 +159,21 @@ inline void CrankShaft::Accept(const uint rejectState, const ulong step) calcEwald->UpdateRecip(sourceBox); - //Retotal + // Retotal sysPotRef.Total(); // Update the velocity velocity.UpdateMolVelocity(molIndex, sourceBox); } else { cellList.AddMol(molIndex, sourceBox, coordCurrRef); - //when weight is 0, MolDestSwap() will not be executed, thus cos/sin - //molRef will not be changed. Also since no memcpy, doing restore - //results in memory overwrite + // when weight is 0, MolDestSwap() will not be executed, thus cos/sin + // molRef will not be changed. Also since no memcpy, doing restore + // results in memory overwrite if (newMol.GetWeight() > SMALL_WEIGHT && !overlap) { calcEwald->RestoreMol(molIndex); } } - } else //else we didn't even try because we knew it would fail + } else // else we didn't even try because we knew it would fail result = false; moveSetRef.Update(mv::CRANKSHAFT, result, sourceBox, kindIndex); diff --git a/src/moves/IntraMoleculeExchange1.h b/src/moves/IntraMoleculeExchange1.h index a67add807..953bd83d9 100644 --- a/src/moves/IntraMoleculeExchange1.h +++ b/src/moves/IntraMoleculeExchange1.h @@ -1,16 +1,14 @@ -/******************************************************************************* -GPU OPTIMIZED MONTE CARLO (GOMC) 2.70 -Copyright (C) 2018 GOMC Group -A copy of the GNU General Public License can be found in the COPYRIGHT.txt -along with this program, also can be found at . -********************************************************************************/ +/****************************************************************************** +GPU OPTIMIZED MONTE CARLO (GOMC) Copyright (C) GOMC Group +A copy of the MIT License can be found in License.txt with this program or at +. +******************************************************************************/ #ifndef INTRAMOLECULEEXCHANGE1_H #define INTRAMOLECULEEXCHANGE1_H +#include "GeomLib.h" #include "MoveBase.h" #include "TrialMol.h" -#include "GeomLib.h" -#include using std::vector; using namespace geom; @@ -22,15 +20,12 @@ using namespace geom; // Delete the exchangeRatio kindS from cavA, and 1 kindL from cavB. // Insert the exchangeRatio kindS to cavB and 1 kindL inside the cavA. -class IntraMoleculeExchange1 : public MoveBase -{ +class IntraMoleculeExchange1 : public MoveBase { public: - - IntraMoleculeExchange1(System &sys, StaticVals const& statV) : MoveBase(sys, statV), - perAdjust(statV.GetPerAdjust()), cavity(statV.intraMemcVal.subVol), - cavA(3), invCavA(3), cavB(3), invCavB(3), - molLookRef(sys.molLookupRef), ffRef(statV.forcefield) - { + IntraMoleculeExchange1(System &sys, StaticVals const &statV) + : MoveBase(sys, statV), perAdjust(statV.GetPerAdjust()), + cavity(statV.intraMemcVal.subVol), cavA(3), invCavA(3), cavB(3), + invCavB(3), molLookRef(sys.molLookupRef), ffRef(statV.forcefield) { // initialize all variables to default zero W_recip = 0.0; correctDiff = 0.0; @@ -46,8 +41,7 @@ class IntraMoleculeExchange1 : public MoveBase numInCavB = 0; numSCavA = 0; numSCavB = 0; - recipDiffA = 0.0; - recipDiffB = 0.0; + recipDiff = 0.0; sourceBox = 0; volCav = 0.0; @@ -55,14 +49,15 @@ class IntraMoleculeExchange1 : public MoveBase trial.resize(BOX_TOTAL); accepted.resize(BOX_TOTAL); - if(enableID) { - if(molLookRef.GetNumCanSwapKind() < 2) { - std::cout << "Error: MEMC move cannot be applied to pure systems or" << - " systems, where only one molecule type is allowed to be swapped.\n"; + if (enableID) { + if (molLookRef.GetNumCanSwapKind() < 2) { + std::cout << "Error: MEMC move cannot be applied to pure systems or" + << " systems, where only one molecule type is allowed to be " + "swapped.\n"; exit(EXIT_FAILURE); } - if(cavity.x >= cavity.y) + if (cavity.x >= cavity.y) cavity.y = cavity.x; else cavity.x = cavity.y; @@ -72,13 +67,14 @@ class IntraMoleculeExchange1 : public MoveBase SetMEMC(statV); - //checking the acceptance statistic for each kind + // checking the acceptance statistic for each kind counter = 0; molInCavCount = 0; lastAccept = 0.0; exDiff = 1; - for(uint b = 0; b < BOX_TOTAL; b++) { - unsigned long totalKinds = molRef.GetKindsCount() * molRef.GetKindsCount(); + for (uint b = 0; b < BOX_TOTAL; b++) { + unsigned long totalKinds = + molRef.GetKindsCount() * molRef.GetKindsCount(); trial[b].resize(totalKinds, 0.0); accepted[b].resize(totalKinds, 0.0); } @@ -87,21 +83,21 @@ class IntraMoleculeExchange1 : public MoveBase virtual uint Prep(const double subDraw, const double movPerc); // To relax the system in NE_MTMC move - virtual uint PrepNEMTMC(const uint box, const uint midx = 0, const uint kidx = 0) { + virtual uint PrepNEMTMC(const uint box, const uint midx = 0, + const uint kidx = 0) { return mv::fail_state::NO_FAIL; } virtual uint Transform(); virtual void CalcEn(); virtual void Accept(const uint earlyReject, const ulong step); virtual void PrintAcceptKind(); - //This function carries out actions based on the internal acceptance state and - //molecule kind + // This function carries out actions based on the internal acceptance state + // and molecule kind void AcceptKind(const uint rejectState, const uint kind, const uint box); protected: - virtual void AdjustExRatio(); - virtual void SetMEMC(StaticVals const& statV); + virtual void SetMEMC(StaticVals const &statV); virtual void SetExchangeData(); void ShiftMol(const uint n, const bool kindA); void RecoverMol(const uint n, const bool kindA); @@ -114,47 +110,47 @@ class IntraMoleculeExchange1 : public MoveBase int largeBB[2]; uint perAdjust, molInCavCount, counter; uint numInCavA, numInCavB, numSCavA, numSCavB; - int kindS, kindL; + int kindS, kindL; vector pStartA, pLenA, pStartB, pLenB; vector molIndexA, kindIndexA, molIndexB, kindIndexB; vector oldMolA, newMolA, oldMolB, newMolB; - vector< vector > molInCav; - //To store total sets of exchange pairs + vector> molInCav; + // To store total sets of exchange pairs vector exchangeRatioVec, kindSVec, kindLVec; - vector< vector > largeBBVec; - //For move acceptance of each molecule kind - std::vector< std::vector > trial, accepted; + vector> largeBBVec; + // For move acceptance of each molecule kind + std::vector> trial, accepted; int exDiff, exchangeRatio; double volCav, lastAccept; - double W_recip, recipDiffA, recipDiffB, correctDiff; + double W_recip, recipDiff, correctDiff; XYZ centerA, centerB, cavity; XYZArray cavA, invCavA, cavB, invCavB; - MoleculeLookup & molLookRef; - Forcefield const& ffRef; + MoleculeLookup &molLookRef; + Forcefield const &ffRef; }; -inline void IntraMoleculeExchange1::AcceptKind(const uint rejectState, const uint kind, - const uint box) -{ +inline void IntraMoleculeExchange1::AcceptKind(const uint rejectState, + const uint kind, + const uint box) { trial[box][kind]++; - if(rejectState) + if (rejectState) accepted[box][kind]++; } -void IntraMoleculeExchange1::PrintAcceptKind() -{ - for(uint k = 0; k < kindLVec.size(); k++) { +void IntraMoleculeExchange1::PrintAcceptKind() { + for (uint k = 0; k < kindLVec.size(); k++) { uint ks = kindSVec[k]; uint kl = kindLVec[k]; uint index = ks * molRef.GetKindsCount() + kl; - printf("%-22s %5s - %-5s ", "% Accepted Intra-MEMC ", molRef.kinds[kl].name.c_str(), - molRef.kinds[ks].name.c_str()); - for(uint b = 0; b < BOX_TOTAL; b++) { - if(trial[b][index] > 0) - printf("%10.5f ", (double)(100.0 * accepted[b][index] / trial[b][index])); + printf("%-22s %5s - %-5s ", "% Accepted Intra-MEMC ", + molRef.kinds[kl].name.c_str(), molRef.kinds[ks].name.c_str()); + for (uint b = 0; b < BOX_TOTAL; b++) { + if (trial[b][index] > 0) + printf("%10.5f ", + (double)(100.0 * accepted[b][index] / trial[b][index])); else printf("%10.5f ", 0.0); } @@ -162,43 +158,49 @@ void IntraMoleculeExchange1::PrintAcceptKind() } } -inline void IntraMoleculeExchange1::SetMEMC(StaticVals const& statV) -{ - for(uint t = 0; t < exchangeRatioVec.size(); t++) { +inline void IntraMoleculeExchange1::SetMEMC(StaticVals const &statV) { + for (uint t = 0; t < exchangeRatioVec.size(); t++) { kindS = kindL = largeBB[0] = largeBB[1] = -1; - for(uint k = 0; k < molLookRef.GetNumCanMoveKind(); k++) { + for (uint k = 0; k < molLookRef.GetNumCanMoveKind(); k++) { uint kind = molLookRef.GetCanMoveKind(k); - if(molRef.kinds[kind].name == statV.intraMemcVal.largeKind[t]) { + if (molRef.kinds[kind].name == statV.intraMemcVal.largeKind[t]) { kindL = kind; - } else if(molRef.kinds[kind].name == statV.intraMemcVal.smallKind[t]) { + } else if (molRef.kinds[kind].name == statV.intraMemcVal.smallKind[t]) { kindS = kind; } } - if(kindS == -1) { - printf("Error: In Intra-MEMC move, residue name %s was not found in PDB file as small molecule kind to be exchanged or it is fixed in its position.\n", + if (kindS == -1) { + printf("Error: In Intra-MEMC move, residue name %s was not found in PDB " + "file as small molecule kind to be exchanged or it is fixed in " + "its position.\n", statV.intraMemcVal.smallKind[t].c_str()); exit(EXIT_FAILURE); } - if(kindL == -1) { - printf("Error: In Intra-MEMC move, residue name %s was not found in PDB file as large molecule kind to be exchanged or it is fixed in its position.\n", + if (kindL == -1) { + printf("Error: In Intra-MEMC move, residue name %s was not found in PDB " + "file as large molecule kind to be exchanged or it is fixed in " + "its position.\n", statV.intraMemcVal.largeKind[t].c_str()); exit(EXIT_FAILURE); } - for(uint i = 0; i < molRef.kinds[kindL].NumAtoms(); i++) { - if(molRef.kinds[kindL].atomNames[i] == statV.intraMemcVal.largeBBAtom1[t]) { + for (uint i = 0; i < molRef.kinds[kindL].NumAtoms(); i++) { + if (molRef.kinds[kindL].atomNames[i] == + statV.intraMemcVal.largeBBAtom1[t]) { largeBB[0] = i; } - if(molRef.kinds[kindL].atomNames[i] == statV.intraMemcVal.largeBBAtom2[t]) { + if (molRef.kinds[kindL].atomNames[i] == + statV.intraMemcVal.largeBBAtom2[t]) { largeBB[1] = i; } } - for(uint i = 0; i < 2; i++) { - if(largeBB[i] == -1) { - printf("Error: In Intra-MEMC move, atom name %s or %s was not found in %s residue.\n", + for (uint i = 0; i < 2; i++) { + if (largeBB[i] == -1) { + printf("Error: In Intra-MEMC move, atom name %s or %s was not found in " + "%s residue.\n", statV.intraMemcVal.largeBBAtom1[t].c_str(), statV.intraMemcVal.largeBBAtom2[t].c_str(), statV.intraMemcVal.largeKind[t].c_str()); @@ -206,10 +208,11 @@ inline void IntraMoleculeExchange1::SetMEMC(StaticVals const& statV) } } - if(statV.intraMemcVal.MEMC1 || statV.intraMemcVal.MEMC2) { - if(molRef.kinds[kindL].NumAtoms() > 1) { - if(largeBB[0] == largeBB[1]) { - printf("Error: In Intra-MEMC move, atom names in large molecule backbone cannot be same!\n"); + if (statV.intraMemcVal.MEMC1 || statV.intraMemcVal.MEMC2) { + if (molRef.kinds[kindL].NumAtoms() > 1) { + if (largeBB[0] == largeBB[1]) { + printf("Error: In Intra-MEMC move, atom names in large molecule " + "backbone cannot be same!\n"); exit(EXIT_FAILURE); } } @@ -221,27 +224,27 @@ inline void IntraMoleculeExchange1::SetMEMC(StaticVals const& statV) } } -inline void IntraMoleculeExchange1::AdjustExRatio() -{ - if(((counter + 1) % perAdjust) == 0) { +inline void IntraMoleculeExchange1::AdjustExRatio() { + if (((counter + 1) % perAdjust) == 0) { int exMax = ceil((float)molInCavCount / (float)perAdjust); int exMin = ceil((float)exMax / 2.0); - if(exMin == 0) + if (exMin == 0) exMin = 1; uint index = kindS + kindL * molRef.GetKindsCount(); - double currAccept = (double)(accepted[sourceBox][index]) / (double)(trial[sourceBox][index]); - if(std::abs(currAccept - lastAccept) >= 0.05 * currAccept) { - if(currAccept > lastAccept) { + double currAccept = (double)(accepted[sourceBox][index]) / + (double)(trial[sourceBox][index]); + if (std::abs(currAccept - lastAccept) >= 0.05 * currAccept) { + if (currAccept > lastAccept) { exchangeRatio += exDiff; } else { exDiff *= -1; exchangeRatio += exDiff; } lastAccept = currAccept; - if(exchangeRatio < exMin) - exchangeRatio = exMin; - if(exchangeRatio > exMax) + if (exchangeRatio < exMin) + exchangeRatio = exMin; + if (exchangeRatio > exMax) exchangeRatio = exMax; } molInCavCount = 0; @@ -251,8 +254,7 @@ inline void IntraMoleculeExchange1::AdjustExRatio() } } -inline void IntraMoleculeExchange1::SetExchangeData() -{ +inline void IntraMoleculeExchange1::SetExchangeData() { uint exType = prng.randIntExc(exchangeRatioVec.size()); kindS = kindSVec[exType]; kindL = kindLVec[exType]; @@ -261,71 +263,75 @@ inline void IntraMoleculeExchange1::SetExchangeData() largeBB[1] = largeBBVec[exType][1]; } -inline uint IntraMoleculeExchange1::PickMolInCav() -{ +inline uint IntraMoleculeExchange1::PickMolInCav() { uint state = mv::fail_state::NO_FAIL; - //pick a random location in source box + // pick a random location in source box XYZ axis = boxDimRef.GetAxis(sourceBox); - XYZ temp(prng.randExc(axis.x), prng.randExc(axis.y), prng.randExc(axis.z)); - //Use to find small molecule + // Doing the rand calls outside the function call avoids a gcc compiler issue + double x = prng.randExc(axis.x); + double y = prng.randExc(axis.y); + double z = prng.randExc(axis.z); + XYZ temp(x, y, z); + // Use to find small molecule centerA = temp; - //Pick random vector and find two vectors that are perpendicular to V1 - SetBasis(cavA, prng.RandomUnitVect()); - //Calculate inverse matrix for cavity, here Inverse = transpose + // Pick random vector and find two vectors that are perpendicular to V1 + XYZ cavVect = prng.RandomUnitVect(); + SetBasis(cavA, cavVect); + // Calculate inverse matrix for cavity, here Inverse = transpose TransposeMatrix(invCavA, cavA); - //Find the small molecule kind in the cavityA - if(calcEnRef.FindMolInCavity(molInCav, centerA, cavity, invCavA, - sourceBox, kindS, exchangeRatio)) { - //printf("MolS in cavity: %d.\n", molInCav[kindS].size()); - //Find the exchangeRatio number of molecules kindS in cavity + // Find the small molecule kind in the cavityA + if (calcEnRef.FindMolInCavity(molInCav, centerA, cavity, invCavA, sourceBox, + kindS, exchangeRatio)) { + // printf("MolS in cavity: %d.\n", molInCav[kindS].size()); + // Find the exchangeRatio number of molecules kindS in cavity numInCavA = exchangeRatio; numSCavA = molInCav[kindS].size(); - for(uint n = 0; n < numInCavA; n++) { - //pick random exchangeRatio number of kindS in cavity + for (uint n = 0; n < numInCavA; n++) { + // pick random exchangeRatio number of kindS in cavity uint picked = prng.randIntExc(molInCav[kindS].size()); molIndexA.push_back(molInCav[kindS][picked]); kindIndexA.push_back(molRef.GetMolKind(molIndexA[n])); molInCav[kindS].erase(molInCav[kindS].begin() + picked); } - //pick a molecule from kindL in the same box + // pick a molecule from kindL in the same box numInCavB = 1; state = prng.PickMol(kindL, kindIndexB, molIndexB, numInCavB, sourceBox); } else { - //reject the move + // reject the move state = mv::fail_state::NO_MOL_OF_KIND_IN_BOX; } - //keep track of number of small molecule in cavity + // keep track of number of small molecule in cavity molInCavCount += numSCavA; counter++; - //After picking a large molecule, set the cavityB, and count kindS in cavityB - if(state == mv::fail_state::NO_FAIL) { - //Use to insert kindS in this centerB + // After picking a large molecule, set the cavityB, and count kindS in cavityB + if (state == mv::fail_state::NO_FAIL) { + // Use to insert kindS in this centerB centerB = comCurrRef.Get(molIndexB[0]); - //Set the V1 to the the backbone of the large molecule - if(molRef.NumAtoms(kindL) == 1) { - SetBasis(cavB, prng.RandomUnitVect()); + // Set the V1 to the the backbone of the large molecule + if (molRef.NumAtoms(kindL) == 1) { + cavVect = prng.RandomUnitVect(); + SetBasis(cavB, cavVect); } else { uint start = molRef.MolStart(molIndexB[0]) + largeBB[0]; uint end = molRef.MolStart(molIndexB[0]) + largeBB[1]; - SetBasis(cavB, boxDimRef.MinImage(coordCurrRef.Difference(start, end), sourceBox)); + SetBasis(cavB, boxDimRef.MinImage(coordCurrRef.Difference(start, end), + sourceBox)); } - //Calculate inverse matrix for cavity. Here Inverse = Transpose + // Calculate inverse matrix for cavity. Here Inverse = Transpose TransposeMatrix(invCavB, cavB); - //find how many of KindS exist in this centerB (COM of kindL) - calcEnRef.FindMolInCavity(molInCav, centerB, cavity, invCavB, - sourceBox, kindS, exchangeRatio); + // find how many of KindS exist in this centerB (COM of kindL) + calcEnRef.FindMolInCavity(molInCav, centerB, cavity, invCavB, sourceBox, + kindS, exchangeRatio); numSCavB = molInCav[kindS].size(); } return state; } - inline uint IntraMoleculeExchange1::GetBoxPairAndMol(const double subDraw, - const double movPerc) -{ + const double movPerc) { uint state = mv::fail_state::NO_FAIL; overlap = false; @@ -347,11 +353,11 @@ inline uint IntraMoleculeExchange1::GetBoxPairAndMol(const double subDraw, newMolB.clear(); oldMolB.clear(); - //Pick the exchange number of kindS in cavity and a molecule of kindL - //kindA = kindS, kindB = kindL + // Pick the exchange number of kindS in cavity and a molecule of kindL + // kindA = kindS, kindB = kindL state = PickMolInCav(); - if(state == mv::fail_state::NO_FAIL) { + if (state == mv::fail_state::NO_FAIL) { pStartA.clear(); pStartB.clear(); pStartA.resize(numInCavA); @@ -361,12 +367,12 @@ inline uint IntraMoleculeExchange1::GetBoxPairAndMol(const double subDraw, pLenA.resize(numInCavA); pLenB.resize(numInCavB); - for(uint n = 0; n < numInCavA; n++) { + for (uint n = 0; n < numInCavA; n++) { pStartA[n] = pLenA[n] = 0; molRef.GetRangeStartLength(pStartA[n], pLenA[n], molIndexA[n]); } - for(uint n = 0; n < numInCavB; n++) { + for (uint n = 0; n < numInCavB; n++) { pStartB[n] = pLenB[n] = 0; molRef.GetRangeStartLength(pStartB[n], pLenB[n], molIndexB[n]); } @@ -375,67 +381,65 @@ inline uint IntraMoleculeExchange1::GetBoxPairAndMol(const double subDraw, return state; } - inline uint IntraMoleculeExchange1::Prep(const double subDraw, - const double movPerc) -{ + const double movPerc) { GOMC_EVENT_START(1, GomcProfileEvent::PREP_INTRA_MEMC); - //AdjustExRatio(); + // AdjustExRatio(); uint state = GetBoxPairAndMol(subDraw, movPerc); - if(state == mv::fail_state::NO_FAIL) { - //transferring type A from source - for(uint n = 0; n < numInCavA; n++) { - newMolA.push_back(cbmc::TrialMol(molRef.kinds[kindIndexA[n]], boxDimRef, - sourceBox)); - oldMolA.push_back(cbmc::TrialMol(molRef.kinds[kindIndexA[n]], boxDimRef, - sourceBox)); + if (state == mv::fail_state::NO_FAIL) { + // transferring type A from source + for (uint n = 0; n < numInCavA; n++) { + newMolA.push_back( + cbmc::TrialMol(molRef.kinds[kindIndexA[n]], boxDimRef, sourceBox)); + oldMolA.push_back( + cbmc::TrialMol(molRef.kinds[kindIndexA[n]], boxDimRef, sourceBox)); } - for(uint n = 0; n < numInCavB; n++) { - //transferring type B from source - newMolB.push_back(cbmc::TrialMol(molRef.kinds[kindIndexB[n]], boxDimRef, - sourceBox)); - oldMolB.push_back(cbmc::TrialMol(molRef.kinds[kindIndexB[n]], boxDimRef, - sourceBox)); + for (uint n = 0; n < numInCavB; n++) { + // transferring type B from source + newMolB.push_back( + cbmc::TrialMol(molRef.kinds[kindIndexB[n]], boxDimRef, sourceBox)); + oldMolB.push_back( + cbmc::TrialMol(molRef.kinds[kindIndexB[n]], boxDimRef, sourceBox)); } - //set the old coordinate and new coordinate - for(uint n = 0; n < numInCavA; n++) { + // set the old coordinate and new coordinate + for (uint n = 0; n < numInCavA; n++) { oldMolA[n].SetCoords(coordCurrRef, pStartA[n]); - //copy cavA matrix to slant the old trial of molA + // copy cavA matrix to slant the old trial of molA oldMolA[n].SetCavMatrix(cavA); - //Later it will shift to centerB + // Later it will shift to centerB newMolA[n].SetCoords(coordCurrRef, pStartA[n]); - //copy cavB matrix to slant the new trial of molA + // copy cavB matrix to slant the new trial of molA newMolA[n].SetCavMatrix(cavB); } - for(uint n = 0; n < numInCavB; n++) { + for (uint n = 0; n < numInCavB; n++) { oldMolB[n].SetCoords(coordCurrRef, pStartB[n]); - //copy cavB matrix to slant the old trial of molB + // copy cavB matrix to slant the old trial of molB oldMolB[n].SetCavMatrix(cavB); - //Later it will shift to centerA + // Later it will shift to centerA newMolB[n].SetCoords(coordCurrRef, pStartB[n]); - //copy cavA matrix to slant the new trial of molB + // copy cavA matrix to slant the new trial of molB newMolB[n].SetCavMatrix(cavA); } - //SetSeed(has cavity, COM is fixed, rotate around Backbone) - for(uint n = 0; n < numInCavB; n++) { - //Inserting molB from centerB to the centerA + // SetSeed(has cavity, COM is fixed, rotate around Backbone) + for (uint n = 0; n < numInCavB; n++) { + // Inserting molB from centerB to the centerA newMolB[n].SetSeed(centerA, cavity, true, true, true); // Set the Backbone of large molecule to be inserted newMolB[n].SetBackBone(largeBB); - //perform rotational trial move for oldMolB + // perform rotational trial move for oldMolB oldMolB[n].SetSeed(centerB, cavity, true, true, true); // Set the Backbone of large molecule to be deleted oldMolB[n].SetBackBone(largeBB); } - for(uint n = 0; n < numInCavA; n++) { - //Inserting molA from cavity(centerA) to the cavityB(centerB) + for (uint n = 0; n < numInCavA; n++) { + // Inserting molA from cavity(centerA) to the cavityB(centerB) newMolA[n].SetSeed(centerB, cavity, true, false, false); - //perform trial move in cavity in sourceBox for oldMolA + // perform trial move in cavity in sourceBox for oldMolA oldMolA[n].SetSeed(centerA, cavity, true, false, false); } } @@ -444,87 +448,108 @@ inline uint IntraMoleculeExchange1::Prep(const double subDraw, return state; } - -inline uint IntraMoleculeExchange1::Transform() -{ +inline uint IntraMoleculeExchange1::Transform() { GOMC_EVENT_START(1, GomcProfileEvent::TRANS_INTRA_MEMC); // Calc old energy before deleting - for (uint n = 0; n < numInCavA; n++) { + for (uint n = 0; n < numInCavA; ++n) { cellList.RemoveMol(molIndexA[n], sourceBox, coordCurrRef); molRef.kinds[kindIndexA[n]].BuildIDOld(oldMolA[n], molIndexA[n]); - // Add bonded energy because we don't consider it in DCRotate.cpp - oldMolA[n].AddEnergy(calcEnRef.MoleculeIntra(oldMolA[n])); + // If we find overlap, we still need to move the molecules so we can + // reset things properly later, but we don't update the energy because + // we will reject the move + overlap |= oldMolA[n].HasOverlap(); + if (!overlap) { + // Add bonded energy because we don't consider it in DCRotate.cpp + oldMolA[n].AddEnergy(calcEnRef.MoleculeIntra(oldMolA[n])); + } } // Calc old energy before deleting - for(uint n = 0; n < numInCavB; n++) { + for (uint n = 0; n < numInCavB; ++n) { cellList.RemoveMol(molIndexB[n], sourceBox, coordCurrRef); molRef.kinds[kindIndexB[n]].BuildIDOld(oldMolB[n], molIndexB[n]); - // Add bonded energy because we don't consider it in DCRotate.cpp - oldMolB[n].AddEnergy(calcEnRef.MoleculeIntra(oldMolB[n])); + // If we find overlap, we still need to move the molecules so we can + // reset things properly later, but we don't update the energy because + // we will reject the move + overlap |= oldMolB[n].HasOverlap(); + if (!overlap) { + // Add bonded energy because we don't consider it in DCRotate.cpp + oldMolB[n].AddEnergy(calcEnRef.MoleculeIntra(oldMolB[n])); + } } // Insert kindL to cavity of center A - for(uint n = 0; n < numInCavB; n++) { + for (uint n = 0; n < numInCavB; ++n) { molRef.kinds[kindIndexB[n]].BuildIDNew(newMolB[n], molIndexB[n]); ShiftMol(n, false); cellList.AddMol(molIndexB[n], sourceBox, coordCurrRef); - // Add bonded energy because we don't consider it in DCRotate.cpp - newMolB[n].AddEnergy(calcEnRef.MoleculeIntra(newMolB[n])); + // If we find overlap, we still need to move the molecules so we can + // reset things properly later, but we don't update the energy because + // we will reject the move overlap |= newMolB[n].HasOverlap(); + if (!overlap) { + // Add bonded energy because we don't consider it in DCRotate.cpp + newMolB[n].AddEnergy(calcEnRef.MoleculeIntra(newMolB[n])); + } } // Insert kindS to cavity of center B - for(uint n = 0; n < numInCavA; n++) { + for (uint n = 0; n < numInCavA; ++n) { molRef.kinds[kindIndexA[n]].BuildIDNew(newMolA[n], molIndexA[n]); ShiftMol(n, true); cellList.AddMol(molIndexA[n], sourceBox, coordCurrRef); - // Add bonded energy because we don't consider it in DCRotate.cpp - newMolA[n].AddEnergy(calcEnRef.MoleculeIntra(newMolA[n])); + // If we find overlap, we still need to move the molecules so we can + // reset things properly later, but we don't update the energy because + // we will reject the move overlap |= newMolA[n].HasOverlap(); + if (!overlap) { + // Add bonded energy because we don't consider it in DCRotate.cpp + newMolA[n].AddEnergy(calcEnRef.MoleculeIntra(newMolA[n])); + } } GOMC_EVENT_STOP(1, GomcProfileEvent::TRANS_INTRA_MEMC); return mv::fail_state::NO_FAIL; } -inline void IntraMoleculeExchange1::CalcEn() -{ +inline void IntraMoleculeExchange1::CalcEn() { GOMC_EVENT_START(1, GomcProfileEvent::CALC_EN_INTRA_MEMC); W_recip = 1.0; - recipDiffA = 0.0, recipDiffB = 0.0; + recipDiff = 0.0; correctDiff = 0.0; - if(!overlap) { - recipDiffA = calcEwald->MolExchangeReciprocal(newMolA, oldMolA, molIndexA, molIndexA, true); - recipDiffB = calcEwald->MolExchangeReciprocal(newMolB, oldMolB, molIndexB, molIndexB, false); - - //No need to contribute the self and correction energy since insertion - //and deletion are rigid body - W_recip = exp(-1.0 * ffRef.beta * (recipDiffA + recipDiffB)); + if (!overlap) { + // MolExchangeReciprocal returns the total change in recip energy. It + // accumulates with each call, so we should use only the last of the two. + recipDiff = calcEwald->MolExchangeReciprocal(newMolA, oldMolA, molIndexA, + molIndexA, true); + recipDiff = calcEwald->MolExchangeReciprocal(newMolB, oldMolB, molIndexB, + molIndexB, false); + + // No need to contribute the self and correction energy since insertion + // and deletion are rigid body + W_recip = exp(-ffRef.beta * recipDiff); } GOMC_EVENT_STOP(1, GomcProfileEvent::CALC_EN_INTRA_MEMC); } -inline double IntraMoleculeExchange1::GetCoeff() const -{ - double ratioF = num::Factorial(numSCavA) * num::Factorial(numSCavB) / - (num::Factorial(numSCavA - exchangeRatio) * - num::Factorial(numSCavB + exchangeRatio)); +inline double IntraMoleculeExchange1::GetCoeff() const { + double ratioF = num::Factorial(numSCavA) * num::Factorial(numSCavB) / + (num::Factorial(numSCavA - exchangeRatio) * + num::Factorial(numSCavB + exchangeRatio)); return ratioF; } -inline void IntraMoleculeExchange1::ShiftMol(const uint n, const bool typeA) -{ - if(typeA) { - //update coordinate of molecule typeA +inline void IntraMoleculeExchange1::ShiftMol(const uint n, const bool typeA) { + if (typeA) { + // update coordinate of molecule typeA newMolA[n].GetCoords().CopyRange(coordCurrRef, 0, pStartA[n], pLenA[n]); // update COM based on the new coordinates comCurrRef.SetNew(molIndexA[n], sourceBox); } else { - //update coordinate of molecule typeA + // update coordinate of molecule typeA newMolB[n].GetCoords().CopyRange(coordCurrRef, 0, pStartB[n], pLenB[n]); // update COM based on the new coordinates @@ -532,9 +557,8 @@ inline void IntraMoleculeExchange1::ShiftMol(const uint n, const bool typeA) } } -inline void IntraMoleculeExchange1::RecoverMol(const uint n, const bool typeA) -{ - if(typeA) { +inline void IntraMoleculeExchange1::RecoverMol(const uint n, const bool typeA) { + if (typeA) { XYZArray molA(pLenA[n]); oldMolA[n].GetCoords().CopyRange(molA, 0, 0, pLenA[n]); boxDimRef.WrapPBC(molA, sourceBox); @@ -552,49 +576,52 @@ inline void IntraMoleculeExchange1::RecoverMol(const uint n, const bool typeA) } inline void IntraMoleculeExchange1::Accept(const uint rejectState, - const ulong step) -{ + const ulong step) { GOMC_EVENT_START(1, GomcProfileEvent::ACC_INTRA_MEMC); - bool result; - //If we didn't skip the move calculation - if(rejectState == mv::fail_state::NO_FAIL) { - double molTransCoeff = GetCoeff(); - double Wrat = W_recip; - - for(uint n = 0; n < numInCavA; n++) { - Wrat *= newMolA[n].GetWeight() / oldMolA[n].GetWeight(); - } + bool result = !overlap; + + // If we didn't skip the move calculation + if (rejectState == mv::fail_state::NO_FAIL) { + // If there is no overlap then calculate if we should accept the move based + // on the coefficient and our random value + if (result) { + double molTransCoeff = GetCoeff(); + double Wrat = W_recip; + + for (uint n = 0; n < numInCavA; n++) { + Wrat *= newMolA[n].GetWeight() / oldMolA[n].GetWeight(); + } - for(uint n = 0; n < numInCavB; n++) { - Wrat *= newMolB[n].GetWeight() / oldMolB[n].GetWeight(); - } + for (uint n = 0; n < numInCavB; n++) { + Wrat *= newMolB[n].GetWeight() / oldMolB[n].GetWeight(); + } - if(!overlap) { result = prng() < molTransCoeff * Wrat; - } else { - result = false; } - if(result) { - //Add rest of energy. - for(uint n = 0; n < numInCavB; n++) { + if (result) { + // Add rest of energy. + for (uint n = 0; n < numInCavB; n++) { sysPotRef.boxEnergy[sourceBox] += newMolB[n].GetEnergy(); sysPotRef.boxEnergy[sourceBox] -= oldMolB[n].GetEnergy(); } - for(uint n = 0; n < numInCavA; n++) { + for (uint n = 0; n < numInCavA; n++) { sysPotRef.boxEnergy[sourceBox] -= oldMolA[n].GetEnergy(); sysPotRef.boxEnergy[sourceBox] += newMolA[n].GetEnergy(); } // Add Reciprocal energy - sysPotRef.boxEnergy[sourceBox].recip += recipDiffB; + sysPotRef.boxEnergy[sourceBox].recip += recipDiff; // Add correction energy sysPotRef.boxEnergy[sourceBox].correction += correctDiff; // Update reciprocal - calcEwald->UpdateRecip(sourceBox); + // If recip energy is unchanged, the SumI and SumR arrays are unchanged + if (recipDiff != 0.0) { + calcEwald->UpdateRecip(sourceBox); + } // molA and molB already added to cellList @@ -602,34 +629,34 @@ inline void IntraMoleculeExchange1::Accept(const uint rejectState, sysPotRef.Total(); // Update the velocity - for(uint n = 0; n < numInCavB; n++) { + for (uint n = 0; n < numInCavB; n++) { velocity.UpdateMolVelocity(molIndexB[n], sourceBox); } - for(uint n = 0; n < numInCavA; n++) { + for (uint n = 0; n < numInCavA; n++) { velocity.UpdateMolVelocity(molIndexA[n], sourceBox); } } else { - //transfer molA - for(uint n = 0; n < numInCavA; n++) { + // transfer molA + for (uint n = 0; n < numInCavA; n++) { cellList.RemoveMol(molIndexA[n], sourceBox, coordCurrRef); RecoverMol(n, true); cellList.AddMol(molIndexA[n], sourceBox, coordCurrRef); } - //transfer molB - for(uint n = 0; n < numInCavB; n++) { + // transfer molB + for (uint n = 0; n < numInCavB; n++) { cellList.RemoveMol(molIndexB[n], sourceBox, coordCurrRef); RecoverMol(n, false); cellList.AddMol(molIndexB[n], sourceBox, coordCurrRef); } } } else { - //else we didn't even try because we knew it would fail + // else we didn't even try because we knew it would fail result = false; } moveSetRef.Update(mv::INTRA_MEMC, result, sourceBox); - //If we consider total acceptance of S->L and L->S + // If we consider total acceptance of S->L and L->S AcceptKind(result, kindS * molRef.GetKindsCount() + kindL, sourceBox); AcceptKind(result, kindL * molRef.GetKindsCount() + kindS, sourceBox); GOMC_EVENT_STOP(1, GomcProfileEvent::ACC_INTRA_MEMC); diff --git a/src/moves/IntraMoleculeExchange2.h b/src/moves/IntraMoleculeExchange2.h index 123728bb6..05a208e5a 100644 --- a/src/moves/IntraMoleculeExchange2.h +++ b/src/moves/IntraMoleculeExchange2.h @@ -1,16 +1,14 @@ -/******************************************************************************* -GPU OPTIMIZED MONTE CARLO (GOMC) 2.70 -Copyright (C) 2018 GOMC Group -A copy of the GNU General Public License can be found in the COPYRIGHT.txt -along with this program, also can be found at . -********************************************************************************/ +/****************************************************************************** +GPU OPTIMIZED MONTE CARLO (GOMC) Copyright (C) GOMC Group +A copy of the MIT License can be found in License.txt with this program or at +. +******************************************************************************/ #ifndef INTRAMOLECULEEXCHANGE2_H #define INTRAMOLECULEEXCHANGE2_H -#include "TrialMol.h" #include "GeomLib.h" #include "IntraMoleculeExchange1.h" -#include +#include "TrialMol.h" using std::vector; using namespace geom; @@ -22,22 +20,20 @@ using namespace geom; // Delete the exchangeRatio kindS from cavA, and 1 kindL from cavB. // Insert the exchangeRatio kindS to cavB and 1 kindL inside the cavA. -class IntraMoleculeExchange2 : public IntraMoleculeExchange1 -{ +class IntraMoleculeExchange2 : public IntraMoleculeExchange1 { public: - - IntraMoleculeExchange2(System &sys, StaticVals const& statV) : - IntraMoleculeExchange1(sys, statV) - { + IntraMoleculeExchange2(System &sys, StaticVals const &statV) + : IntraMoleculeExchange1(sys, statV) { smallBB[0] = smallBB[1] = 0; - if(enableID) { + if (enableID) { SetMEMC(statV); } } virtual uint Prep(const double subDraw, const double movPerc); // To relax the system in NE_MTMC move - virtual uint PrepNEMTMC(const uint box, const uint midx = 0, const uint kidx = 0) { + virtual uint PrepNEMTMC(const uint box, const uint midx = 0, + const uint kidx = 0) { return mv::fail_state::NO_FAIL; } virtual uint Transform(); @@ -45,34 +41,35 @@ class IntraMoleculeExchange2 : public IntraMoleculeExchange1 virtual void Accept(const uint earlyReject, const ulong step); protected: - virtual void AdjustExRatio(); - virtual void SetMEMC(StaticVals const& statV); + virtual void SetMEMC(StaticVals const &statV); virtual void SetExchangeData(); virtual uint PickMolInCav(); virtual double GetCoeff() const; int smallBB[2]; - //To store total sets of exchange pairs - vector< vector > smallBBVec; + // To store total sets of exchange pairs + vector> smallBBVec; }; -inline void IntraMoleculeExchange2::SetMEMC(StaticVals const& statV) -{ - for(uint t = 0; t < exchangeRatioVec.size(); t++) { +inline void IntraMoleculeExchange2::SetMEMC(StaticVals const &statV) { + for (uint t = 0; t < exchangeRatioVec.size(); t++) { smallBB[0] = smallBB[1] = -1; - for(uint i = 0; i < molRef.kinds[kindSVec[t]].NumAtoms(); i++) { - if(molRef.kinds[kindSVec[t]].atomNames[i] == statV.intraMemcVal.smallBBAtom1[t]) { + for (uint i = 0; i < molRef.kinds[kindSVec[t]].NumAtoms(); i++) { + if (molRef.kinds[kindSVec[t]].atomNames[i] == + statV.intraMemcVal.smallBBAtom1[t]) { smallBB[0] = i; } - if(molRef.kinds[kindSVec[t]].atomNames[i] == statV.intraMemcVal.smallBBAtom2[t]) { + if (molRef.kinds[kindSVec[t]].atomNames[i] == + statV.intraMemcVal.smallBBAtom2[t]) { smallBB[1] = i; } } - for(uint i = 0; i < 2; i++) { - if(smallBB[i] == -1) { - printf("Error: In Intra-ME-2 move, atom name %s or %s was not found in %s residue.\n", + for (uint i = 0; i < 2; i++) { + if (smallBB[i] == -1) { + printf("Error: In Intra-ME-2 move, atom name %s or %s was not found in " + "%s residue.\n", statV.intraMemcVal.smallBBAtom1[t].c_str(), statV.intraMemcVal.smallBBAtom2[t].c_str(), statV.intraMemcVal.smallKind[t].c_str()); @@ -80,9 +77,10 @@ inline void IntraMoleculeExchange2::SetMEMC(StaticVals const& statV) } } - if(molRef.kinds[kindSVec[t]].NumAtoms() > 1) { - if(smallBB[0] == smallBB[1]) { - printf("Error: In Intra-ME-2 move, atom names in small molecule backbone cannot be same!\n"); + if (molRef.kinds[kindSVec[t]].NumAtoms() > 1) { + if (smallBB[0] == smallBB[1]) { + printf("Error: In Intra-ME-2 move, atom names in small molecule " + "backbone cannot be same!\n"); exit(EXIT_FAILURE); } } @@ -91,25 +89,25 @@ inline void IntraMoleculeExchange2::SetMEMC(StaticVals const& statV) } } -inline void IntraMoleculeExchange2::AdjustExRatio() -{ - if(((counter + 1) % perAdjust) == 0) { +inline void IntraMoleculeExchange2::AdjustExRatio() { + if (((counter + 1) % perAdjust) == 0) { int exMax = ceil((float)molInCavCount / (float)perAdjust); int exMin = 1; int index = kindS + kindL * molRef.GetKindsCount(); - double currAccept = (double)(accepted[sourceBox][index]) / (double)(trial[sourceBox][index]); - if(std::abs(currAccept - lastAccept) >= 0.05 * currAccept) { - if(currAccept > lastAccept) { + double currAccept = (double)(accepted[sourceBox][index]) / + (double)(trial[sourceBox][index]); + if (std::abs(currAccept - lastAccept) >= 0.05 * currAccept) { + if (currAccept > lastAccept) { exchangeRatio += exDiff; } else { exDiff *= -1; exchangeRatio += exDiff; } lastAccept = currAccept; - if(exchangeRatio < exMin) - exchangeRatio = exMin; - if(exchangeRatio > exMax) + if (exchangeRatio < exMin) + exchangeRatio = exMin; + if (exchangeRatio > exMax) exchangeRatio = exMax; } molInCavCount = 0; @@ -119,8 +117,7 @@ inline void IntraMoleculeExchange2::AdjustExRatio() } } -inline void IntraMoleculeExchange2::SetExchangeData() -{ +inline void IntraMoleculeExchange2::SetExchangeData() { uint exType = prng.randIntExc(exchangeRatioVec.size()); kindS = kindSVec[exType]; kindL = kindLVec[exType]; @@ -131,85 +128,89 @@ inline void IntraMoleculeExchange2::SetExchangeData() smallBB[1] = smallBBVec[exType][1]; } -inline uint IntraMoleculeExchange2::PickMolInCav() -{ +inline uint IntraMoleculeExchange2::PickMolInCav() { uint state = mv::fail_state::NO_FAIL; - //pick a random small kind in dense phase and use the COM as cavity center + // pick a random small kind in dense phase and use the COM as cavity center uint pickedS, pickedKS; state = prng.PickMol(kindS, pickedKS, pickedS, sourceBox); - if(state == mv::fail_state::NO_FAIL) { + if (state == mv::fail_state::NO_FAIL) { centerA = comCurrRef.Get(pickedS); - //If we want to orient the cavity with backbone of picked small mol - if(molRef.NumAtoms(kindS) == 1) { - SetBasis(cavA, prng.RandomUnitVect()); + // If we want to orient the cavity with backbone of picked small mol + if (molRef.NumAtoms(kindS) == 1) { + XYZ cavVect = prng.RandomUnitVect(); + SetBasis(cavA, cavVect); } else { uint start = molRef.MolStart(pickedS) + smallBB[0]; uint end = molRef.MolStart(pickedS) + smallBB[1]; - SetBasis(cavA, boxDimRef.MinImage(coordCurrRef.Difference(start, end), sourceBox)); + SetBasis(cavA, boxDimRef.MinImage(coordCurrRef.Difference(start, end), + sourceBox)); } - //Calculate inverse matrix for cavity here Inverse = transpose + // Calculate inverse matrix for cavity here Inverse = transpose TransposeMatrix(invCavA, cavA); - //Find the small molecule kind in the cavityA - if((exchangeRatio == 1) || calcEnRef.FindMolInCavity(molInCav, centerA, - cavity, invCavA, sourceBox, kindS, exchangeRatio)) { - //Find the exchangeRatio number of molecules kindS in cavity + // Find the small molecule kind in the cavityA + if ((exchangeRatio == 1) || + calcEnRef.FindMolInCavity(molInCav, centerA, cavity, invCavA, sourceBox, + kindS, exchangeRatio)) { + // Find the exchangeRatio number of molecules kindS in cavity numInCavA = exchangeRatio; - //add the random picked small molecule to the list. + // add the random picked small molecule to the list. molIndexA.push_back(pickedS); kindIndexA.push_back(pickedKS); - if(exchangeRatio == 1) { + if (exchangeRatio == 1) { numSCavA = 1; } else { numSCavA = molInCav[kindS].size(); - //delete the picked small molecule from list - for(uint s = 0; s < numSCavA; s++) { - if(pickedS == molInCav[kindS][s]) + // delete the picked small molecule from list + for (uint s = 0; s < numSCavA; s++) { + if (pickedS == molInCav[kindS][s]) molInCav[kindS].erase(molInCav[kindS].begin() + s); } } - for(uint n = 1; n < numInCavA; n++) { - //pick random exchangeRatio number of kindS in cavity + for (uint n = 1; n < numInCavA; n++) { + // pick random exchangeRatio number of kindS in cavity uint picked = prng.randIntExc(molInCav[kindS].size()); molIndexA.push_back(molInCav[kindS][picked]); kindIndexA.push_back(molRef.GetMolKind(molIndexA[n])); molInCav[kindS].erase(molInCav[kindS].begin() + picked); } - //pick a molecule from kindL in the same box + // pick a molecule from kindL in the same box numInCavB = 1; state = prng.PickMol(kindL, kindIndexB, molIndexB, numInCavB, sourceBox); } else { - //reject the move + // reject the move state = mv::fail_state::NO_MOL_OF_KIND_IN_BOX; } - //keep track of number of small molecule in cavity + // keep track of number of small molecule in cavity molInCavCount += numSCavA; counter++; } - //After picking a large molecule, set the cavityB, and count kindS in cavityB - if(state == mv::fail_state::NO_FAIL) { - //Use to insert kindS in this centerB + // After picking a large molecule, set the cavityB, and count kindS in cavityB + if (state == mv::fail_state::NO_FAIL) { + // Use to insert kindS in this centerB centerB = comCurrRef.Get(molIndexB[0]); - //Set the V1 to the the backbone of the large molecule - if(molRef.NumAtoms(kindL) == 1) { - SetBasis(cavB, prng.RandomUnitVect()); + // Set the V1 to the the backbone of the large molecule + if (molRef.NumAtoms(kindL) == 1) { + XYZ cavVect = prng.RandomUnitVect(); + SetBasis(cavB, cavVect); } else { uint start = molRef.MolStart(molIndexB[0]) + largeBB[0]; uint end = molRef.MolStart(molIndexB[0]) + largeBB[1]; - SetBasis(cavB, boxDimRef.MinImage(coordCurrRef.Difference(start, end), sourceBox)); + SetBasis(cavB, boxDimRef.MinImage(coordCurrRef.Difference(start, end), + sourceBox)); } - //Calculate inverse matrix for cavity. Here Inverse = Transpose + // Calculate inverse matrix for cavity. Here Inverse = Transpose TransposeMatrix(invCavB, cavB); - if(exchangeRatio == 1) { + if (exchangeRatio == 1) { numSCavB = 0; } else { - //find how many of KindS exist in this centerB (COM of kindL) - calcEnRef.FindMolInCavity(molInCav, centerB, cavity, invCavB, - sourceBox, kindS, exchangeRatio); + // find how many of KindS exist in this centerB (COM of kindL) + calcEnRef.FindMolInCavity(molInCav, centerB, cavity, invCavB, sourceBox, + kindS, exchangeRatio); numSCavB = molInCav[kindS].size(); } } @@ -217,77 +218,76 @@ inline uint IntraMoleculeExchange2::PickMolInCav() } inline uint IntraMoleculeExchange2::Prep(const double subDraw, - const double movPerc) -{ + const double movPerc) { GOMC_EVENT_START(1, GomcProfileEvent::PREP_INTRA_MEMC); - //AdjustExRatio(); + // AdjustExRatio(); uint state = GetBoxPairAndMol(subDraw, movPerc); - if(state == mv::fail_state::NO_FAIL) { - //transferring type A from source - for(uint n = 0; n < numInCavA; n++) { - newMolA.push_back(cbmc::TrialMol(molRef.kinds[kindIndexA[n]], boxDimRef, - sourceBox)); - oldMolA.push_back(cbmc::TrialMol(molRef.kinds[kindIndexA[n]], boxDimRef, - sourceBox)); + if (state == mv::fail_state::NO_FAIL) { + // transferring type A from source + for (uint n = 0; n < numInCavA; n++) { + newMolA.push_back( + cbmc::TrialMol(molRef.kinds[kindIndexA[n]], boxDimRef, sourceBox)); + oldMolA.push_back( + cbmc::TrialMol(molRef.kinds[kindIndexA[n]], boxDimRef, sourceBox)); } - for(uint n = 0; n < numInCavB; n++) { - //transferring type B from source - newMolB.push_back(cbmc::TrialMol(molRef.kinds[kindIndexB[n]], boxDimRef, - sourceBox)); - oldMolB.push_back(cbmc::TrialMol(molRef.kinds[kindIndexB[n]], boxDimRef, - sourceBox)); + for (uint n = 0; n < numInCavB; n++) { + // transferring type B from source + newMolB.push_back( + cbmc::TrialMol(molRef.kinds[kindIndexB[n]], boxDimRef, sourceBox)); + oldMolB.push_back( + cbmc::TrialMol(molRef.kinds[kindIndexB[n]], boxDimRef, sourceBox)); } - //set the old coordinate after unwrap them - for(uint n = 0; n < numInCavA; n++) { + // set the old coordinate after unwrap them + for (uint n = 0; n < numInCavA; n++) { oldMolA[n].SetCoords(coordCurrRef, pStartA[n]); - //copy cavA matrix to slant the old trial of molA + // copy cavA matrix to slant the old trial of molA oldMolA[n].SetCavMatrix(cavA); - //set coordinate of moleA to newMolA, later it will shift to centerB + // set coordinate of moleA to newMolA, later it will shift to centerB newMolA[n].SetCoords(coordCurrRef, pStartA[n]); - //copy cavB matrix to slant the new trial of molA + // copy cavB matrix to slant the new trial of molA newMolA[n].SetCavMatrix(cavB); } - for(uint n = 0; n < numInCavB; n++) { + for (uint n = 0; n < numInCavB; n++) { oldMolB[n].SetCoords(coordCurrRef, pStartB[n]); - //copy cavB matrix to slant the old trial of molB + // copy cavB matrix to slant the old trial of molB oldMolB[n].SetCavMatrix(cavB); - //set coordinate of moleB to newMolB, later it will shift to centerA + // set coordinate of moleB to newMolB, later it will shift to centerA newMolB[n].SetCoords(coordCurrRef, pStartB[n]); - //copy cavA matrix to slant the new trial of molB + // copy cavA matrix to slant the new trial of molB newMolB[n].SetCavMatrix(cavA); } - //SetSeed(has cavity, COM is fixed, rotate around Backbone) - for(uint n = 0; n < numInCavB; n++) { - //Inserting molB from centerB to the centerA + // SetSeed(has cavity, COM is fixed, rotate around Backbone) + for (uint n = 0; n < numInCavB; n++) { + // Inserting molB from centerB to the centerA newMolB[n].SetSeed(centerA, cavity, true, true, true); // Set the Backbone of large molecule to be inserted newMolB[n].SetBackBone(largeBB); - //perform rotational trial move for oldMolB + // perform rotational trial move for oldMolB oldMolB[n].SetSeed(centerB, cavity, true, true, true); // Set the Backbone of large molecule to be deleted oldMolB[n].SetBackBone(largeBB); } - for(uint n = 0; n < numInCavA; n++) { - if(n == 0) { - //Inserting molA from cavity(centerA) to the cavityB(centerB) - //COM is fixed, rotation around backbone + for (uint n = 0; n < numInCavA; n++) { + if (n == 0) { + // Inserting molA from cavity(centerA) to the cavityB(centerB) + // COM is fixed, rotation around backbone newMolA[n].SetSeed(centerB, cavity, true, true, true); // Set the Backbone of small molecule to be inserted newMolA[n].SetBackBone(smallBB); - //perform trial move in cavity in sourceBox for oldMolA - //COM is fixed, rotation around backbone + // perform trial move in cavity in sourceBox for oldMolA + // COM is fixed, rotation around backbone oldMolA[n].SetSeed(centerA, cavity, true, true, true); // Set the Backbone of small molecule to be deleted oldMolA[n].SetBackBone(smallBB); } else { - //Inserting molA from cavity(centerA) to the cavityB(centerB) + // Inserting molA from cavity(centerA) to the cavityB(centerB) newMolA[n].SetSeed(centerB, cavity, true, false, false); - //perform trial move in cavity in sourceBox for oldMolA + // perform trial move in cavity in sourceBox for oldMolA oldMolA[n].SetSeed(centerA, cavity, true, false, false); } } @@ -297,67 +297,86 @@ inline uint IntraMoleculeExchange2::Prep(const double subDraw, return state; } -inline uint IntraMoleculeExchange2::Transform() -{ +inline uint IntraMoleculeExchange2::Transform() { GOMC_EVENT_START(1, GomcProfileEvent::TRANS_INTRA_MEMC); // Remove the fixed COM kindS at the end because we insert it at first - for (uint n = numInCavA; n > 0; n--) { + for (uint n = numInCavA; n > 0; --n) { cellList.RemoveMol(molIndexA[n - 1], sourceBox, coordCurrRef); - molRef.kinds[kindIndexA[n - 1]].BuildIDOld(oldMolA[n - 1], molIndexA[n - 1]); - // Add bonded energy because we don't considered in DCRotate.cpp - oldMolA[n - 1].AddEnergy(calcEnRef.MoleculeIntra(oldMolA[n - 1])); + molRef.kinds[kindIndexA[n - 1]].BuildIDOld(oldMolA[n - 1], + molIndexA[n - 1]); + // If we find overlap, we still need to move the molecules so we can + // reset things properly later, but we don't update the energy because + // we will reject the move + overlap |= oldMolA[n - 1].HasOverlap(); + if (!overlap) { + // Add bonded energy because we don't considered in DCRotate.cpp + oldMolA[n - 1].AddEnergy(calcEnRef.MoleculeIntra(oldMolA[n - 1])); + } } // Calc old energy before deleting - for (uint n = 0; n < numInCavB; n++) { + for (uint n = 0; n < numInCavB; ++n) { cellList.RemoveMol(molIndexB[n], sourceBox, coordCurrRef); molRef.kinds[kindIndexB[n]].BuildIDOld(oldMolB[n], molIndexB[n]); - // Add bonded energy because we don't considered in DCRotate.cpp - oldMolB[n].AddEnergy(calcEnRef.MoleculeIntra(oldMolB[n])); + // If we find overlap, we still need to move the molecules so we can + // reset things properly later, but we don't update the energy because + // we will reject the move + overlap |= oldMolB[n].HasOverlap(); + if (!overlap) { + // Add bonded energy because we don't considered in DCRotate.cpp + oldMolB[n].AddEnergy(calcEnRef.MoleculeIntra(oldMolB[n])); + } } // Insert kindL to cavity of center A - for (uint n = 0; n < numInCavB; n++) { + for (uint n = 0; n < numInCavB; ++n) { molRef.kinds[kindIndexB[n]].BuildIDNew(newMolB[n], molIndexB[n]); ShiftMol(n, false); cellList.AddMol(molIndexB[n], sourceBox, coordCurrRef); - // Add bonded energy because we don't considered in DCRotate.cpp - newMolB[n].AddEnergy(calcEnRef.MoleculeIntra(newMolB[n])); + // If we find overlap, we still need to move the molecules so we can + // reset things properly later, but we don't update the energy because + // we will reject the move overlap |= newMolB[n].HasOverlap(); + if (!overlap) { + // Add bonded energy because we don't considered in DCRotate.cpp + newMolB[n].AddEnergy(calcEnRef.MoleculeIntra(newMolB[n])); + } } // Insert kindS to cavity of center B - for (uint n = 0; n < numInCavA; n++) { + for (uint n = 0; n < numInCavA; ++n) { molRef.kinds[kindIndexA[n]].BuildIDNew(newMolA[n], molIndexA[n]); ShiftMol(n, true); cellList.AddMol(molIndexA[n], sourceBox, coordCurrRef); - // Add bonded energy because we don't considered in DCRotate.cpp - newMolA[n].AddEnergy(calcEnRef.MoleculeIntra(newMolA[n])); + // If we find overlap, we still need to move the molecules so we can + // reset things properly later, but we don't update the energy because + // we will reject the move overlap |= newMolA[n].HasOverlap(); + if (!overlap) { + // Add bonded energy because we don't considered in DCRotate.cpp + newMolA[n].AddEnergy(calcEnRef.MoleculeIntra(newMolA[n])); + } } GOMC_EVENT_STOP(1, GomcProfileEvent::TRANS_INTRA_MEMC); return mv::fail_state::NO_FAIL; } -inline void IntraMoleculeExchange2::CalcEn() -{ - // Updates recipDiffA and recipDiffB and updates sum new arrays at the same time +inline void IntraMoleculeExchange2::CalcEn() { + // Updates recipDiff and updates sum new arrays at the same time IntraMoleculeExchange1::CalcEn(); } -inline double IntraMoleculeExchange2::GetCoeff() const -{ - double ratioF = num::Factorial(numSCavA - 1) * num::Factorial(numSCavB) / - (num::Factorial(numSCavA - exchangeRatio) * - num::Factorial(numSCavB + exchangeRatio - 1)); +inline double IntraMoleculeExchange2::GetCoeff() const { + double ratioF = num::Factorial(numSCavA - 1) * num::Factorial(numSCavB) / + (num::Factorial(numSCavA - exchangeRatio) * + num::Factorial(numSCavB + exchangeRatio - 1)); return ratioF; } inline void IntraMoleculeExchange2::Accept(const uint rejectState, - const ulong step) -{ + const ulong step) { IntraMoleculeExchange1::Accept(rejectState, step); } diff --git a/src/moves/IntraMoleculeExchange3.h b/src/moves/IntraMoleculeExchange3.h index 42e1873b5..5e5fa0c24 100644 --- a/src/moves/IntraMoleculeExchange3.h +++ b/src/moves/IntraMoleculeExchange3.h @@ -1,16 +1,14 @@ -/******************************************************************************* -GPU OPTIMIZED MONTE CARLO (GOMC) 2.70 -Copyright (C) 2018 GOMC Group -A copy of the GNU General Public License can be found in the COPYRIGHT.txt -along with this program, also can be found at . -********************************************************************************/ +/****************************************************************************** +GPU OPTIMIZED MONTE CARLO (GOMC) Copyright (C) GOMC Group +A copy of the MIT License can be found in License.txt with this program or at +. +******************************************************************************/ #ifndef INTRAMOLECULEEXCHANGE3_H #define INTRAMOLECULEEXCHANGE3_H -#include "TrialMol.h" #include "GeomLib.h" #include "IntraMoleculeExchange1.h" -#include +#include "TrialMol.h" using std::vector; using namespace geom; @@ -21,23 +19,21 @@ using namespace geom; // Orientation center of cavB is on COM of kindL, aligned with kindL backbone. // Delete the exchangeRatio kindS from cavA, and 1 kindL from cavB. // Insert the exchangeRatio kindS to cavB and 1 kindL inside the cavA. -//Use CD-CBMC to build kindL +// Use CD-CBMC to build kindL -class IntraMoleculeExchange3 : public IntraMoleculeExchange1 -{ +class IntraMoleculeExchange3 : public IntraMoleculeExchange1 { public: - - IntraMoleculeExchange3(System &sys, StaticVals const& statV) : - IntraMoleculeExchange1(sys, statV) - { - if(enableID) { + IntraMoleculeExchange3(System &sys, StaticVals const &statV) + : IntraMoleculeExchange1(sys, statV) { + if (enableID) { SetMEMC(statV); } } virtual uint Prep(const double subDraw, const double movPerc); // To relax the system in NE_MTMC move - virtual uint PrepNEMTMC(const uint box, const uint midx = 0, const uint kidx = 0) { + virtual uint PrepNEMTMC(const uint box, const uint midx = 0, + const uint kidx = 0) { return mv::fail_state::NO_FAIL; } virtual uint Transform(); @@ -45,19 +41,18 @@ class IntraMoleculeExchange3 : public IntraMoleculeExchange1 virtual void Accept(const uint earlyReject, const ulong step); protected: - virtual void AdjustExRatio(); - virtual void SetMEMC(StaticVals const& statV); + virtual void SetMEMC(StaticVals const &statV); virtual void SetExchangeData(); virtual uint PickMolInCav(); virtual double GetCoeff() const; }; -inline void IntraMoleculeExchange3::SetMEMC(StaticVals const& statV) -{ - for(uint t = 0; t < exchangeRatioVec.size(); t++) { - if(largeBBVec[t][0] != largeBBVec[t][1]) { - printf("Error: In Intra-ME-3 move, two atoms with same name should be used as backbone.\n"); +inline void IntraMoleculeExchange3::SetMEMC(StaticVals const &statV) { + for (uint t = 0; t < exchangeRatioVec.size(); t++) { + if (largeBBVec[t][0] != largeBBVec[t][1]) { + printf("Error: In Intra-ME-3 move, two atoms with same name should be " + "used as backbone.\n"); printf("Atom names in backbone was set to %s or %s in %s residue.\n", statV.intraMemcVal.largeBBAtom1[t].c_str(), statV.intraMemcVal.largeBBAtom2[t].c_str(), @@ -67,25 +62,25 @@ inline void IntraMoleculeExchange3::SetMEMC(StaticVals const& statV) } } -inline void IntraMoleculeExchange3::AdjustExRatio() -{ - if(((counter + 1) % perAdjust) == 0) { +inline void IntraMoleculeExchange3::AdjustExRatio() { + if (((counter + 1) % perAdjust) == 0) { int exMax = ceil((float)molInCavCount / (float)perAdjust); int exMin = 1; int index = kindS + kindL * molRef.GetKindsCount(); - double currAccept = (double)(accepted[sourceBox][index]) / (double)(trial[sourceBox][index]); - if(std::abs(currAccept - lastAccept) >= 0.05 * currAccept) { - if(currAccept > lastAccept) { + double currAccept = (double)(accepted[sourceBox][index]) / + (double)(trial[sourceBox][index]); + if (std::abs(currAccept - lastAccept) >= 0.05 * currAccept) { + if (currAccept > lastAccept) { exchangeRatio += exDiff; } else { exDiff *= -1; exchangeRatio += exDiff; } lastAccept = currAccept; - if(exchangeRatio < exMin) - exchangeRatio = exMin; - if(exchangeRatio > exMax) + if (exchangeRatio < exMin) + exchangeRatio = exMin; + if (exchangeRatio > exMax) exchangeRatio = exMax; } molInCavCount = 0; @@ -95,154 +90,153 @@ inline void IntraMoleculeExchange3::AdjustExRatio() } } -inline void IntraMoleculeExchange3::SetExchangeData() -{ +inline void IntraMoleculeExchange3::SetExchangeData() { IntraMoleculeExchange1::SetExchangeData(); } -inline uint IntraMoleculeExchange3::PickMolInCav() -{ +inline uint IntraMoleculeExchange3::PickMolInCav() { uint state = mv::fail_state::NO_FAIL; - //pick a random small kind in dense phase and use the COM as cavity center + // pick a random small kind in dense phase and use the COM as cavity center uint pickedS, pickedKS; state = prng.PickMol(kindS, pickedKS, pickedS, sourceBox); - if(state == mv::fail_state::NO_FAIL) { + if (state == mv::fail_state::NO_FAIL) { centerA = comCurrRef.Get(pickedS); - //Pick random vector and find two vectors that are perpendicular to V1 - SetBasis(cavA, prng.RandomUnitVect()); - //Calculate inverse matrix for cav here Inv = transpose + // Pick random vector and find two vectors that are perpendicular to V1 + XYZ cavVect = prng.RandomUnitVect(); + SetBasis(cavA, cavVect); + // Calculate inverse matrix for cav here Inv = transpose TransposeMatrix(invCavA, cavA); - //Find the small molecule kind in the cavityA - if((exchangeRatio == 1) || calcEnRef.FindMolInCavity(molInCav, centerA, - cavity, invCavA, sourceBox, kindS, exchangeRatio)) { - //Find the exchangeRatio number of molecules kindS in cavity + // Find the small molecule kind in the cavityA + if ((exchangeRatio == 1) || + calcEnRef.FindMolInCavity(molInCav, centerA, cavity, invCavA, sourceBox, + kindS, exchangeRatio)) { + // Find the exchangeRatio number of molecules kindS in cavity numInCavA = exchangeRatio; - //add the random picked small molecule to the list. + // add the random picked small molecule to the list. molIndexA.push_back(pickedS); kindIndexA.push_back(pickedKS); - if(exchangeRatio == 1) { + if (exchangeRatio == 1) { numSCavA = 1; } else { numSCavA = molInCav[kindS].size(); - //delete the picked small molecule from list - for(uint s = 0; s < numSCavA; s++) { - if(pickedS == molInCav[kindS][s]) + // delete the picked small molecule from list + for (uint s = 0; s < numSCavA; s++) { + if (pickedS == molInCav[kindS][s]) molInCav[kindS].erase(molInCav[kindS].begin() + s); } } - for(uint n = 1; n < numInCavA; n++) { - //pick random exchangeRatio number of kindS in cavity + for (uint n = 1; n < numInCavA; n++) { + // pick random exchangeRatio number of kindS in cavity uint picked = prng.randIntExc(molInCav[kindS].size()); molIndexA.push_back(molInCav[kindS][picked]); kindIndexA.push_back(molRef.GetMolKind(molIndexA[n])); molInCav[kindS].erase(molInCav[kindS].begin() + picked); } - //pick a molecule from kindL in the same box + // pick a molecule from kindL in the same box numInCavB = 1; state = prng.PickMol(kindL, kindIndexB, molIndexB, numInCavB, sourceBox); } else { - //reject the move + // reject the move state = mv::fail_state::NO_MOL_OF_KIND_IN_BOX; } - //keep track of number of small molecule in cavity + // keep track of number of small molecule in cavity molInCavCount += numSCavA; counter++; } - //After picking a large molecule, set the cavityB, and count kindS in cavityB - if(state == mv::fail_state::NO_FAIL) { - //use the predefine atom in kindL as the centerB + // After picking a large molecule, set the cavityB, and count kindS in cavityB + if (state == mv::fail_state::NO_FAIL) { + // use the predefine atom in kindL as the centerB uint start = molRef.MolStart(molIndexB[0]) + largeBB[0]; centerB = coordCurrRef.Get(start); - //Set V1 to a random vector and calculate two vector perpendicular to V1 - SetBasis(cavB, prng.RandomUnitVect()); - //Calculate inverse matrix for cav. Here Inv = Transpose + // Set V1 to a random vector and calculate two vector perpendicular to V1 + XYZ cavVect = prng.RandomUnitVect(); + SetBasis(cavB, cavVect); + // Calculate inverse matrix for cav. Here Inv = Transpose TransposeMatrix(invCavB, cavB); - if(exchangeRatio == 1) { + if (exchangeRatio == 1) { numSCavB = 0; } else { - //find how many of KindS exist in this centerB (COM of kindL) - calcEnRef.FindMolInCavity(molInCav, centerB, cavity, invCavB, - sourceBox, kindS, exchangeRatio); + // find how many of KindS exist in this centerB (COM of kindL) + calcEnRef.FindMolInCavity(molInCav, centerB, cavity, invCavB, sourceBox, + kindS, exchangeRatio); numSCavB = molInCav[kindS].size(); } } return state; } - inline uint IntraMoleculeExchange3::Prep(const double subDraw, - const double movPerc) -{ + const double movPerc) { GOMC_EVENT_START(1, GomcProfileEvent::PREP_INTRA_MEMC); - //AdjustExRatio(); + // AdjustExRatio(); uint state = GetBoxPairAndMol(subDraw, movPerc); - if(state == mv::fail_state::NO_FAIL) { - //transferring type A from source - for(uint n = 0; n < numInCavA; n++) { - newMolA.push_back(cbmc::TrialMol(molRef.kinds[kindIndexA[n]], boxDimRef, - sourceBox)); - oldMolA.push_back(cbmc::TrialMol(molRef.kinds[kindIndexA[n]], boxDimRef, - sourceBox)); + if (state == mv::fail_state::NO_FAIL) { + // transferring type A from source + for (uint n = 0; n < numInCavA; n++) { + newMolA.push_back( + cbmc::TrialMol(molRef.kinds[kindIndexA[n]], boxDimRef, sourceBox)); + oldMolA.push_back( + cbmc::TrialMol(molRef.kinds[kindIndexA[n]], boxDimRef, sourceBox)); } - for(uint n = 0; n < numInCavB; n++) { - //transferring type B from source - newMolB.push_back(cbmc::TrialMol(molRef.kinds[kindIndexB[n]], boxDimRef, - sourceBox)); - oldMolB.push_back(cbmc::TrialMol(molRef.kinds[kindIndexB[n]], boxDimRef, - sourceBox)); + for (uint n = 0; n < numInCavB; n++) { + // transferring type B from source + newMolB.push_back( + cbmc::TrialMol(molRef.kinds[kindIndexB[n]], boxDimRef, sourceBox)); + oldMolB.push_back( + cbmc::TrialMol(molRef.kinds[kindIndexB[n]], boxDimRef, sourceBox)); } - //set the old coordinate after unwrap them - for(uint n = 0; n < numInCavA; n++) { + // set the old coordinate after unwrap them + for (uint n = 0; n < numInCavA; n++) { oldMolA[n].SetCoords(coordCurrRef, pStartA[n]); - //copy cavA matrix to slant the old trial of molA + // copy cavA matrix to slant the old trial of molA oldMolA[n].SetCavMatrix(cavA); - //set coordinate of moleA to newMolA, later it will shift to centerB + // set coordinate of moleA to newMolA, later it will shift to centerB newMolA[n].SetCoords(coordCurrRef, pStartA[n]); - //copy cavB matrix to slant the new trial of molA + // copy cavB matrix to slant the new trial of molA newMolA[n].SetCavMatrix(cavB); } - for(uint n = 0; n < numInCavB; n++) { + for (uint n = 0; n < numInCavB; n++) { oldMolB[n].SetCoords(coordCurrRef, pStartB[n]); - //copy cavB matrix to slant the old trial of molB + // copy cavB matrix to slant the old trial of molB oldMolB[n].SetCavMatrix(cavB); - //set coordinate of moleB to newMolB, later it will shift to centerA + // set coordinate of moleB to newMolB, later it will shift to centerA newMolB[n].SetCoords(coordCurrRef, pStartB[n]); - //copy cavA matrix to slant the new trial of molB + // copy cavA matrix to slant the new trial of molB newMolB[n].SetCavMatrix(cavA); } - //SetSeed(has cavity, COM is fixed, rotate around Backbone) - for(uint n = 0; n < numInCavB; n++) { - //Inserting molB from centerB to the centerA + // SetSeed(has cavity, COM is fixed, rotate around Backbone) + for (uint n = 0; n < numInCavB; n++) { + // Inserting molB from centerB to the centerA newMolB[n].SetSeed(centerA, cavity, true, true, true); // Set the Backbone of large molecule to be inserted newMolB[n].SetBackBone(largeBB); - //perform rotational trial move for oldMolB + // perform rotational trial move for oldMolB oldMolB[n].SetSeed(centerB, cavity, true, true, true); // Set the Backbone of large molecule to be deleted oldMolB[n].SetBackBone(largeBB); } - for(uint n = 0; n < numInCavA; n++) { - if(n == 0) { - //Inserting molA from cavity(centerA) to the cavityB(centerB) - //COM is fixed, rotation around sphere + for (uint n = 0; n < numInCavA; n++) { + if (n == 0) { + // Inserting molA from cavity(centerA) to the cavityB(centerB) + // COM is fixed, rotation around sphere newMolA[n].SetSeed(centerB, cavity, true, true, false); - //perform trial move in cavity in sourceBox for oldMolA - //COM is fixed, rotation around sphere + // perform trial move in cavity in sourceBox for oldMolA + // COM is fixed, rotation around sphere oldMolA[n].SetSeed(centerA, cavity, true, true, false); } else { - //Inserting molA from cavity(centerA) to the cavityB(centerB) + // Inserting molA from cavity(centerA) to the cavityB(centerB) newMolA[n].SetSeed(centerB, cavity, true, false, false); - //perform trial move in cavity in sourceBox for oldMolA + // perform trial move in cavity in sourceBox for oldMolA oldMolA[n].SetSeed(centerA, cavity, true, false, false); } } @@ -252,80 +246,90 @@ inline uint IntraMoleculeExchange3::Prep(const double subDraw, return state; } - -inline uint IntraMoleculeExchange3::Transform() -{ +inline uint IntraMoleculeExchange3::Transform() { GOMC_EVENT_START(1, GomcProfileEvent::TRANS_INTRA_MEMC); - ///Remove the fixed COM kindS at the end because we insert it at first - for(uint n = numInCavA; n > 0; n--) { + /// Remove the fixed COM kindS at the end because we insert it at first + for (uint n = numInCavA; n > 0; --n) { cellList.RemoveMol(molIndexA[n - 1], sourceBox, coordCurrRef); - molRef.kinds[kindIndexA[n - 1]].BuildIDOld(oldMolA[n - 1], molIndexA[n - 1]); - //Add bonded energy because we don't consider it in DCRotate.cpp - oldMolA[n - 1].AddEnergy(calcEnRef.MoleculeIntra(oldMolA[n - 1])); + molRef.kinds[kindIndexA[n - 1]].BuildIDOld(oldMolA[n - 1], + molIndexA[n - 1]); + // If we find overlap, we still need to move the molecules so we can + // reset things properly later, but we don't update the energy because + // we will reject the move + overlap |= oldMolA[n - 1].HasOverlap(); + if (!overlap) { + // Add bonded energy because we don't consider it in DCRotate.cpp + oldMolA[n - 1].AddEnergy(calcEnRef.MoleculeIntra(oldMolA[n - 1])); + } } - //Calc old energy before deleting - for(uint n = 0; n < numInCavB; n++) { + // Calc old energy before deleting + for (uint n = 0; n < numInCavB; ++n) { cellList.RemoveMol(molIndexB[n], sourceBox, coordCurrRef); molRef.kinds[kindIndexB[n]].BuildGrowOld(oldMolB[n], molIndexB[n]); } - //Insert kindL to cavity of center A using CD-CBMC - for(uint n = 0; n < numInCavB; n++) { + // Insert kindL to cavity of center A using CD-CBMC + for (uint n = 0; n < numInCavB; ++n) { molRef.kinds[kindIndexB[n]].BuildGrowNew(newMolB[n], molIndexB[n]); ShiftMol(n, false); cellList.AddMol(molIndexB[n], sourceBox, coordCurrRef); overlap |= newMolB[n].HasOverlap(); } - //Insert kindS to cavity of center B - for(uint n = 0; n < numInCavA; n++) { + // Insert kindS to cavity of center B + for (uint n = 0; n < numInCavA; ++n) { molRef.kinds[kindIndexA[n]].BuildIDNew(newMolA[n], molIndexA[n]); ShiftMol(n, true); cellList.AddMol(molIndexA[n], sourceBox, coordCurrRef); - //Add bonded energy because we don't consider it in DCRotate.cpp - newMolA[n].AddEnergy(calcEnRef.MoleculeIntra(newMolA[n])); + // If we find overlap, we still need to move the molecules so we can + // reset things properly later, but we don't update the energy because + // we will reject the move overlap |= newMolA[n].HasOverlap(); + if (!overlap) { + // Add bonded energy because we don't consider it in DCRotate.cpp + newMolA[n].AddEnergy(calcEnRef.MoleculeIntra(newMolA[n])); + } } GOMC_EVENT_STOP(1, GomcProfileEvent::TRANS_INTRA_MEMC); return mv::fail_state::NO_FAIL; } -inline void IntraMoleculeExchange3::CalcEn() -{ +inline void IntraMoleculeExchange3::CalcEn() { GOMC_EVENT_START(1, GomcProfileEvent::CALC_EN_INTRA_MEMC); W_recip = 1.0; - recipDiffA = 0.0, recipDiffB = 0.0; + recipDiff = 0.0; correctDiff = 0.0; - //No need to calculate the correction term for kindS since it is + // No need to calculate the correction term for kindS since it is // inserted rigid body. We just need it for kindL - if(!overlap) { - for(uint n = 0; n < numInCavB; n++) { + if (!overlap) { + for (uint n = 0; n < numInCavB; n++) { correctDiff += calcEwald->SwapCorrection(newMolB[n], molIndexB[n]); correctDiff -= calcEwald->SwapCorrection(oldMolB[n], molIndexB[n]); } - recipDiffA = calcEwald->MolExchangeReciprocal(newMolA, oldMolA, molIndexA, molIndexA, true); - recipDiffB = calcEwald->MolExchangeReciprocal(newMolB, oldMolB, molIndexB, molIndexB, false); - - W_recip = exp(-1.0 * ffRef.beta * (recipDiffA + recipDiffB + - correctDiff)); + // MolExchangeReciprocal returns the total change in recip energy. It + // accumulates with each call, so we should use only the last of the two. + recipDiff = calcEwald->MolExchangeReciprocal(newMolA, oldMolA, molIndexA, + molIndexA, true); + recipDiff = calcEwald->MolExchangeReciprocal(newMolB, oldMolB, molIndexB, + molIndexB, false); + + W_recip = exp(-ffRef.beta * (recipDiff + correctDiff)); } GOMC_EVENT_STOP(1, GomcProfileEvent::CALC_EN_INTRA_MEMC); } -inline double IntraMoleculeExchange3::GetCoeff() const -{ - double ratioF = num::Factorial(numSCavA - 1) * num::Factorial(numSCavB) / - (num::Factorial(numSCavA - exchangeRatio) * - num::Factorial(numSCavB + exchangeRatio - 1)); +inline double IntraMoleculeExchange3::GetCoeff() const { + double ratioF = num::Factorial(numSCavA - 1) * num::Factorial(numSCavB) / + (num::Factorial(numSCavA - exchangeRatio) * + num::Factorial(numSCavB + exchangeRatio - 1)); return ratioF; } inline void IntraMoleculeExchange3::Accept(const uint rejectState, - const ulong step) -{ + const ulong step) { IntraMoleculeExchange1::Accept(rejectState, step); } diff --git a/src/moves/IntraSwap.h b/src/moves/IntraSwap.h index c0ddfe7ef..479ea18e1 100644 --- a/src/moves/IntraSwap.h +++ b/src/moves/IntraSwap.h @@ -1,32 +1,31 @@ -/******************************************************************************* -GPU OPTIMIZED MONTE CARLO (GOMC) 2.70 -Copyright (C) 2018 GOMC Group -A copy of the GNU General Public License can be found in the COPYRIGHT.txt -along with this program, also can be found at . -********************************************************************************/ +/****************************************************************************** +GPU OPTIMIZED MONTE CARLO (GOMC) Copyright (C) GOMC Group +A copy of the MIT License can be found in License.txt with this program or at +. +******************************************************************************/ #ifndef INTRASWAP_H #define INTRASWAP_H - #include "MoveBase.h" #include "TrialMol.h" -//#define DEBUG_MOVES +// #define DEBUG_MOVES -class IntraSwap : public MoveBase -{ +class IntraSwap : public MoveBase { public: - - IntraSwap(System &sys, StaticVals const& statV) : MoveBase(sys, statV), - molLookRef(sys.molLookupRef), ffRef(statV.forcefield) {} + IntraSwap(System &sys, StaticVals const &statV) + : MoveBase(sys, statV), molLookRef(sys.molLookupRef), + ffRef(statV.forcefield) {} virtual uint Prep(const double subDraw, const double movPerc); // To relax the system in NE_MTMC move - virtual uint PrepNEMTMC(const uint box, const uint midx = 0, const uint kidx = 0); + virtual uint PrepNEMTMC(const uint box, const uint midx = 0, + const uint kidx = 0); virtual uint Transform(); virtual void CalcEn(); virtual void Accept(const uint earlyReject, const ulong step); virtual void PrintAcceptKind(); + private: uint GetBoxAndMol(const double subDraw, const double movPerc); MolPick molPick; @@ -38,16 +37,16 @@ class IntraSwap : public MoveBase double correct_old, correct_new; cbmc::TrialMol oldMol, newMol; Intermolecular tcLose, tcGain, recipDiff; - MoleculeLookup & molLookRef; - Forcefield const& ffRef; + MoleculeLookup &molLookRef; + Forcefield const &ffRef; }; -void IntraSwap::PrintAcceptKind() -{ - for(uint k = 0; k < molRef.GetKindsCount(); k++) { - printf("%-30s %-5s ", "% Accepted Intra-Swap ", molRef.kinds[k].name.c_str()); - for(uint b = 0; b < BOX_TOTAL; b++) { - if(moveSetRef.GetTrial(b, mv::INTRA_SWAP, k) > 0) +void IntraSwap::PrintAcceptKind() { + for (uint k = 0; k < molRef.GetKindsCount(); k++) { + printf("%-30s %-5s ", "% Accepted Intra-Swap ", + molRef.kinds[k].name.c_str()); + for (uint b = 0; b < BOX_TOTAL; b++) { + if (moveSetRef.GetTrial(b, mv::INTRA_SWAP, k) > 0) printf("%10.5f ", (100.0 * moveSetRef.GetAccept(b, mv::INTRA_SWAP, k))); else printf("%10.5f ", 0.0); @@ -56,18 +55,17 @@ void IntraSwap::PrintAcceptKind() } } -inline uint IntraSwap::GetBoxAndMol(const double subDraw, const double movPerc) -{ - +inline uint IntraSwap::GetBoxAndMol(const double subDraw, + const double movPerc) { #if ENSEMBLE == GCMC sourceBox = mv::BOX0; uint state = prng.PickMol(molIndex, kindIndex, sourceBox, subDraw, movPerc); #else - uint state = prng.PickMolAndBox(molIndex, kindIndex, sourceBox, subDraw, - movPerc); + uint state = + prng.PickMolAndBox(molIndex, kindIndex, sourceBox, subDraw, movPerc); #endif - //molecule will be removed and insert in same box + // molecule will be removed and insert in same box destBox = sourceBox; if (state == mv::fail_state::NO_FAIL) { @@ -77,8 +75,7 @@ inline uint IntraSwap::GetBoxAndMol(const double subDraw, const double movPerc) return state; } -inline uint IntraSwap::Prep(const double subDraw, const double movPerc) -{ +inline uint IntraSwap::Prep(const double subDraw, const double movPerc) { GOMC_EVENT_START(1, GomcProfileEvent::PREP_INTRA_SWAP); overlap = false; uint state = GetBoxAndMol(subDraw, movPerc); @@ -91,8 +88,8 @@ inline uint IntraSwap::Prep(const double subDraw, const double movPerc) return state; } -inline uint IntraSwap::PrepNEMTMC(const uint box, const uint midx, const uint kidx) -{ +inline uint IntraSwap::PrepNEMTMC(const uint box, const uint midx, + const uint kidx) { GOMC_EVENT_START(1, GomcProfileEvent::PREP_INTRA_SWAP); overlap = false; destBox = sourceBox = box; @@ -107,8 +104,7 @@ inline uint IntraSwap::PrepNEMTMC(const uint box, const uint midx, const uint ki return mv::fail_state::NO_FAIL; } -inline uint IntraSwap::Transform() -{ +inline uint IntraSwap::Transform() { GOMC_EVENT_START(1, GomcProfileEvent::TRANS_INTRA_SWAP); cellList.RemoveMol(molIndex, sourceBox, coordCurrRef); molRef.kinds[kindIndex].Build(oldMol, newMol, molIndex); @@ -117,11 +113,10 @@ inline uint IntraSwap::Transform() return mv::fail_state::NO_FAIL; } -inline void IntraSwap::CalcEn() -{ +inline void IntraSwap::CalcEn() { GOMC_EVENT_START(1, GomcProfileEvent::CALC_EN_INTRA_SWAP); // since number of molecules would not change in the box, - //there is no change in Tc + // there is no change in Tc W_recip = 1.0; correct_old = 0.0; correct_new = 0.0; @@ -129,50 +124,48 @@ inline void IntraSwap::CalcEn() if (newMol.GetWeight() > SMALL_WEIGHT && !overlap) { correct_new = calcEwald->SwapCorrection(newMol, molIndex); correct_old = calcEwald->SwapCorrection(oldMol, molIndex); - recipDiff.energy = calcEwald->MolReciprocal(newMol.GetCoords(), molIndex, - sourceBox); - //self energy is same - W_recip = exp(-1.0 * ffRef.beta * (recipDiff.energy + correct_new - - correct_old)); + recipDiff.energy = + calcEwald->MolReciprocal(newMol.GetCoords(), molIndex, sourceBox); + // self energy is same + W_recip = + exp(-1.0 * ffRef.beta * (recipDiff.energy + correct_new - correct_old)); } GOMC_EVENT_STOP(1, GomcProfileEvent::CALC_EN_INTRA_SWAP); } - -inline void IntraSwap::Accept(const uint rejectState, const ulong step) -{ +inline void IntraSwap::Accept(const uint rejectState, const ulong step) { GOMC_EVENT_START(1, GomcProfileEvent::ACC_INTRA_SWAP); bool result; - //If we didn't skip the move calculation - if(rejectState == mv::fail_state::NO_FAIL) { + // If we didn't skip the move calculation + if (rejectState == mv::fail_state::NO_FAIL) { double molTransCoeff = 1.0; double Wo = oldMol.GetWeight(); double Wn = newMol.GetWeight(); double Wrat = Wn / Wo * W_recip; - //safety to make sure move will be rejected in overlap case - if(newMol.GetWeight() > SMALL_WEIGHT && !overlap) { + // safety to make sure move will be rejected in overlap case + if (newMol.GetWeight() > SMALL_WEIGHT && !overlap) { result = prng() < molTransCoeff * Wrat; } else result = false; - if(result) { - //Add rest of energy. + if (result) { + // Add rest of energy. sysPotRef.boxEnergy[sourceBox] -= oldMol.GetEnergy(); sysPotRef.boxEnergy[destBox] += newMol.GetEnergy(); - //Add Reciprocal energy difference + // Add Reciprocal energy difference sysPotRef.boxEnergy[destBox].recip += recipDiff.energy; - //Add correction energy + // Add correction energy sysPotRef.boxEnergy[sourceBox].correction -= correct_old; sysPotRef.boxEnergy[destBox].correction += correct_new; - //Set coordinates, new COM; shift index to new box's list + // Set coordinates, new COM; shift index to new box's list newMol.GetCoords().CopyRange(coordCurrRef, 0, pStart, pLen); comCurrRef.SetNew(molIndex, destBox); cellList.AddMol(molIndex, destBox, coordCurrRef); - //Zero out box energies to prevent small number - //errors in double. + // Zero out box energies to prevent small number + // errors in double. if (molLookRef.NumInBox(sourceBox) == 1) { sysPotRef.boxEnergy[sourceBox].inter = 0; sysPotRef.boxVirial[sourceBox].inter = 0; @@ -182,21 +175,21 @@ inline void IntraSwap::Accept(const uint rejectState, const ulong step) calcEwald->UpdateRecip(destBox); - //Retotal + // Retotal sysPotRef.Total(); // Update the velocity velocity.UpdateMolVelocity(molIndex, sourceBox); } else { cellList.AddMol(molIndex, sourceBox, coordCurrRef); - //when weight is 0, MolDestSwap() will not be executed, thus cos/sin - //molRef will not be changed. Also since no memcpy, doing restore - //results in memory overwrite + // when weight is 0, MolDestSwap() will not be executed, thus cos/sin + // molRef will not be changed. Also since no memcpy, doing restore + // results in memory overwrite if (newMol.GetWeight() > SMALL_WEIGHT && !overlap) { calcEwald->RestoreMol(molIndex); } } - } else //else we didn't even try because we knew it would fail + } else // else we didn't even try because we knew it would fail result = false; moveSetRef.Update(mv::INTRA_SWAP, result, sourceBox, kindIndex); diff --git a/src/moves/IntraTargetedSwap.h b/src/moves/IntraTargetedSwap.h index a38f5ad5c..50c0ff447 100644 --- a/src/moves/IntraTargetedSwap.h +++ b/src/moves/IntraTargetedSwap.h @@ -1,145 +1,147 @@ -/******************************************************************************* -GPU OPTIMIZED MONTE CARLO (GOMC) 2.70 -Copyright (C) 2018 GOMC Group -A copy of the GNU General Public License can be found in the COPYRIGHT.txt -along with this program, also can be found at . -********************************************************************************/ +/****************************************************************************** +GPU OPTIMIZED MONTE CARLO (GOMC) Copyright (C) GOMC Group +A copy of the MIT License can be found in License.txt with this program or at +. +******************************************************************************/ #ifndef INTRATARGETEDSWAP_H #define INTRATARGETEDSWAP_H -#include "MoveBase.h" -#include "TrialMol.h" -#include "GeomLib.h" #include "ConfigSetup.h" +#include "FloydWarshallCycle.h" +#include "GeomLib.h" #include "Geometry.h" // for bond info -#include "FloydWarshallCycle.h" +#include "MoveBase.h" #include "TargetedSwap.h" // for enum PBC Struct TSwapParam defined in there -#include +#include "TrialMol.h" + #include struct BondList; -class IntraTargetedSwap : public MoveBase -{ +class IntraTargetedSwap : public MoveBase { public: + IntraTargetedSwap(System &sys, StaticVals const &statV) + : MoveBase(sys, statV), molLookRef(sys.molLookupRef), + ffRef(statV.forcefield) { + rigidSwap = true; + pbcMode = PBC_XYZ; + pickedSubV = 0; + for (int b = 0; b < BOX_TOTAL; b++) { + hasSubVolume[b] = false; + } - IntraTargetedSwap(System &sys, StaticVals const& statV) : - MoveBase(sys, statV), molLookRef(sys.molLookupRef), ffRef(statV.forcefield) - { - rigidSwap = true; - pbcMode= PBC_XYZ; - pickedSubV = 0; - for(int b = 0; b < BOX_TOTAL; b++) { - hasSubVolume[b] = false; - } + if (statV.intraTargetedSwapVal.enable) { + for (int s = 0; s < (int)statV.intraTargetedSwapVal.targetedSwap.size(); + s++) { + config_setup::TargetSwapParam tsp = + statV.intraTargetedSwapVal.targetedSwap[s]; + TSwapParam tempVar; + // copy data from TargetSwapParam struct to TSwapParam + tempVar.subVolumeCenter = tsp.subVolumeCenter; + tempVar.atomList = tsp.atomList; + tempVar.subVolumeDim = tsp.subVolumeDim; + tempVar.subVolumeIdx = tsp.subVolumeIdx; + tempVar.subVolume = + tsp.subVolumeDim.x * tsp.subVolumeDim.y * tsp.subVolumeDim.z; + tempVar.rigidSwap = tsp.rigid_swap; + + // find and Shift the atom indicies for box > 0 + int ShiftAtomIndex = 0; + for (int b = 0; b < tsp.selectedBox; b++) { + for (int k = 0; k < (int)molRef.GetKindsCount(); k++) { + MoleculeKind const &thisKind = molRef.kinds[k]; + ShiftAtomIndex += + (int)thisKind.NumAtoms() * sys.molLookupRef.NumKindInBox(k, b); + } + } + for (int i = 0; i < tempVar.atomList.size(); i++) { + tempVar.atomList[i] += ShiftAtomIndex; + } - if(statV.intraTargetedSwapVal.enable) { - for(int s = 0; s < (int) statV.intraTargetedSwapVal.targetedSwap.size(); s++) { - config_setup::TargetSwapParam tsp = statV.intraTargetedSwapVal.targetedSwap[s]; - TSwapParam tempVar; - // copy data from TargetSwapParam struct to TSwapParam - tempVar.subVolumeCenter = tsp.subVolumeCenter; - tempVar.atomList = tsp.atomList; - tempVar.subVolumeDim = tsp.subVolumeDim; - tempVar.subVolumeIdx = tsp.subVolumeIdx; - tempVar.subVolume = tsp.subVolumeDim.x * tsp.subVolumeDim.y * - tsp.subVolumeDim.z; - tempVar.rigidSwap = tsp.rigid_swap; - - // find and Shift the atom indicies for box > 0 - int ShiftAtomIndex = 0; - for(int b = 0; b < tsp.selectedBox; b++) { - for(int k = 0; k < (int) molRef.GetKindsCount(); k++) { - MoleculeKind const& thisKind = molRef.kinds[k]; - ShiftAtomIndex += (int) thisKind.NumAtoms() * sys.molLookupRef.NumKindInBox(k, b); + // if the size of atom list is not zero, then we must calculate the + // center of subVolume + tempVar.calcSubVolCenter = tempVar.atomList.size(); + // Set the PBC info + tempVar.xyzPBC = tsp.subVolumeBPC; + if (tempVar.xyzPBC[0]) { // pbc in x axis + tempVar.subVolumePBC = PBC_X; + if (tempVar.xyzPBC[1]) { // pbc in y axis + tempVar.subVolumePBC = PBC_XY; + if (tempVar.xyzPBC[2]) { // pbc in z axis + tempVar.subVolumePBC = PBC_XYZ; } + } else if (tempVar.xyzPBC[2]) { // pbc in z axis + tempVar.subVolumePBC = PBC_XZ; } - for(int i = 0; i < tempVar.atomList.size(); i++) { - tempVar.atomList[i] += ShiftAtomIndex; + } else if (tempVar.xyzPBC[1]) { // pbc in y axis + tempVar.subVolumePBC = PBC_Y; + if (tempVar.xyzPBC[2]) { // pbc in z axis + tempVar.subVolumePBC = PBC_YZ; } + } else if (tempVar.xyzPBC[2]) { // pbc in z axis + tempVar.subVolumePBC = PBC_Z; + } - // if the size of atom list is not zero, then we must calculate the center - // of subVolume - tempVar.calcSubVolCenter = tempVar.atomList.size(); - // Set the PBC info - tempVar.xyzPBC = tsp.subVolumeBPC; - if(tempVar.xyzPBC[0]) {// pbc in x axis - tempVar.subVolumePBC = PBC_X; - if(tempVar.xyzPBC[1]) {// pbc in y axis - tempVar.subVolumePBC = PBC_XY; - if(tempVar.xyzPBC[2]) {// pbc in z axis - tempVar.subVolumePBC = PBC_XYZ; - } - } else if(tempVar.xyzPBC[2]) {// pbc in z axis - tempVar.subVolumePBC = PBC_XZ; - } - } else if(tempVar.xyzPBC[1]) {// pbc in y axis - tempVar.subVolumePBC = PBC_Y; - if(tempVar.xyzPBC[2]) {// pbc in z axis - tempVar.subVolumePBC = PBC_YZ; - } - } else if(tempVar.xyzPBC[2]) {// pbc in z axis - tempVar.subVolumePBC = PBC_Z; + // Use all residue kind + if (tsp.selectedResKind[0] == "ALL") { + for (uint k = 0; k < molLookRef.GetNumCanMoveKind(); k++) { + uint kindIdx = molLookRef.GetCanMoveKind(k); + tempVar.selectedResKind.push_back(kindIdx); } - - // Use all residue kind - if (tsp.selectedResKind[0] == "ALL") { - for(uint k = 0; k < molLookRef.GetNumCanMoveKind(); k++) { + } else { + // Sort user defined residue kind + std::sort(tsp.selectedResKind.begin(), tsp.selectedResKind.end()); + // Loop through all user defined residue name + for (uint i = 0; i < tsp.selectedResKind.size(); i++) { + std::string kindName = tsp.selectedResKind[i]; + bool found = false; + // Check if we have "kindName" in system + for (uint k = 0; k < molLookRef.GetNumCanMoveKind(); k++) { uint kindIdx = molLookRef.GetCanMoveKind(k); - tempVar.selectedResKind.push_back(kindIdx); - } - } else { - // Sort user defined residue kind - std::sort(tsp.selectedResKind.begin(), tsp.selectedResKind.end()); - // Loop through all user defined residue name - for (uint i = 0; i < tsp.selectedResKind.size(); i++) { - std::string kindName = tsp.selectedResKind[i]; - bool found = false; - // Check if we have "kindName" in system - for(uint k = 0; k < molLookRef.GetNumCanMoveKind(); k++) { - uint kindIdx = molLookRef.GetCanMoveKind(k); - if(molRef.kinds[kindIdx].name == kindName) { - found = true; - tempVar.selectedResKind.push_back(kindIdx); - break; // break from first loop - } - } - // If there was no such a residue name, through error - if(!found) { - printf("Error: In Intra-Targeted-Swap move, residue name %s cannot be moved or was not found in PDB/PSF file!\n", - kindName.c_str()); - exit(EXIT_FAILURE); + if (molRef.kinds[kindIdx].name == kindName) { + found = true; + tempVar.selectedResKind.push_back(kindIdx); + break; // break from first loop } } - } - targetSwapParam[tsp.selectedBox].push_back(tempVar); - hasSubVolume[tsp.selectedBox] = true; - } - - //Initialize the trial and acceptance - for(uint b = 0; b < BOX_TOTAL; ++b) { - if(hasSubVolume[b]) { - trial[b].resize(targetSwapParam[b].size()); - accepted[b].resize(targetSwapParam[b].size()); - for(uint idx = 0; idx < targetSwapParam[b].size(); ++idx) { - trial[b][idx].resize(molRef.GetKindsCount(), 0); - accepted[b][idx].resize(molRef.GetKindsCount(), 0); + // If there was no such a residue name, through error + if (!found) { + printf("Error: In Intra-Targeted-Swap move, residue name %s " + "cannot be moved or was not found in PDB/PSF file!\n", + kindName.c_str()); + exit(EXIT_FAILURE); } } } + targetSwapParam[tsp.selectedBox].push_back(tempVar); + hasSubVolume[tsp.selectedBox] = true; + } - // Get the atom index for growing seed for each atomKind - for(uint k = 0; k < molLookRef.GetNumKind(); k++) { - growingAtomIndex.push_back(GetGrowingAtomIndex(k)); + // Initialize the trial and acceptance + for (uint b = 0; b < BOX_TOTAL; ++b) { + if (hasSubVolume[b]) { + trial[b].resize(targetSwapParam[b].size()); + accepted[b].resize(targetSwapParam[b].size()); + for (uint idx = 0; idx < targetSwapParam[b].size(); ++idx) { + trial[b][idx].resize(molRef.GetKindsCount(), 0); + accepted[b][idx].resize(molRef.GetKindsCount(), 0); + } } + } - PrintIntraTargetedSwapInfo(); + // Get the atom index for growing seed for each atomKind + for (uint k = 0; k < molLookRef.GetNumKind(); k++) { + growingAtomIndex.push_back(GetGrowingAtomIndex(k)); } + + PrintIntraTargetedSwapInfo(); } + } virtual uint Prep(const double subDraw, const double movPerc); // To relax the system in NE_MTMC move - virtual uint PrepNEMTMC(const uint box, const uint midx = 0, const uint kidx = 0) { + virtual uint PrepNEMTMC(const uint box, const uint midx = 0, + const uint kidx = 0) { return mv::fail_state::NO_FAIL; } virtual uint Transform(); @@ -148,7 +150,6 @@ class IntraTargetedSwap : public MoveBase virtual void PrintAcceptKind(); private: - double GetCoeff() const; uint GetBoxPairAndMol(const double subDraw, const double movPerc); uint PickMolInSubVolume(); @@ -156,7 +157,7 @@ class IntraTargetedSwap : public MoveBase XYZ GetSubVolumeCenter(const uint &box, const uint &SubVIdx); // Check periodic boundary for subVolume void CheckSubVolumePBC(const uint &box); - void PrintIntraTargetedSwapInfo(); + void PrintIntraTargetedSwapInfo(); // Track the acceptance for each subVolume void AcceptSubVolumeIdx(const uint &state, const uint &kind, const uint &box); // Returns the center node in molecule's graph @@ -165,12 +166,13 @@ class IntraTargetedSwap : public MoveBase bool FindMolInSubVolume(const uint box, const uint kind, const bool useGC); // find the molecule index that it's geometric center is within sub-volume template - bool SearchCavity_GC(std::vector &mol, const XYZ& center, - const XYZ& cavDim, const uint box, const uint kind); + bool SearchCavity_GC(std::vector &mol, const XYZ ¢er, + const XYZ &cavDim, const uint box, const uint kind); // find the molecule index that specific atom is within sub-volume template - bool SearchCavity_AC(std::vector &mol, const XYZ& center, const XYZ& cavDim, - const uint box, const uint kind, const int atomIdx); + bool SearchCavity_AC(std::vector &mol, const XYZ ¢er, + const XYZ &cavDim, const uint box, const uint kind, + const int atomIdx); uint box; uint pStart, pLen; uint molIndex, kindIndex; @@ -179,41 +181,43 @@ class IntraTargetedSwap : public MoveBase double correct_old, correct_new; cbmc::TrialMol oldMol, newMol; Intermolecular recipDiff; - MoleculeLookup & molLookRef; - Forcefield const& ffRef; + MoleculeLookup &molLookRef; + Forcefield const &ffRef; std::vector growingAtomIndex; std::vector targetSwapParam[BOX_TOTAL]; std::vector molIdxInSubVolume; - //For move acceptance of each molecule subVolume, and kind - std::vector< std::vector > trial[BOX_TOTAL], accepted[BOX_TOTAL]; + // For move acceptance of each molecule subVolume, and kind + std::vector> trial[BOX_TOTAL], accepted[BOX_TOTAL]; bool hasSubVolume[BOX_TOTAL]; XYZ subVolCenter, subVolDim; double subVolume; int pickedSubV; - //sub-Volume periodicity for each axis + // sub-Volume periodicity for each axis int pbcMode; bool rigidSwap; - bool bulkToSubvolume; // Do we insert or delete from subVolume - bool bulkMolIndexInSubVolume; // Picked molIndex in bulk is in subVolume or not - //sub-Volume periodicity for each axis + bool bulkToSubvolume; // Do we insert or delete from subVolume + bool bulkMolIndexInSubVolume; // Picked molIndex in bulk is in subVolume or + // not + // sub-Volume periodicity for each axis std::vector xyzPBC; // true if we have PBC in x, y, or z axis }; -void IntraTargetedSwap::PrintAcceptKind() -{ - for(uint b = 0; b < BOX_TOTAL; ++b) { - if(hasSubVolume[b]) { - for(uint idx = 0; idx < targetSwapParam[b].size(); ++idx) { - for(uint k = 0; k < targetSwapParam[b][idx].selectedResKind.size(); ++k) { +void IntraTargetedSwap::PrintAcceptKind() { + for (uint b = 0; b < BOX_TOTAL; ++b) { + if (hasSubVolume[b]) { + for (uint idx = 0; idx < targetSwapParam[b].size(); ++idx) { + for (uint k = 0; k < targetSwapParam[b][idx].selectedResKind.size(); + ++k) { int tsKind = targetSwapParam[b][idx].selectedResKind[k]; int t = trial[b][idx][tsKind]; int a = accepted[b][idx][tsKind]; - double percentAccept = (t ? 100 * (double)a/t: 0.0); + double percentAccept = (t ? 100 * (double)a / t : 0.0); char msg[257]; - sprintf(msg, "%% Accepted Intra-Targeted(%d)", targetSwapParam[b][idx].subVolumeIdx); + sprintf(msg, "%% Accepted Intra-Targeted(%d)", + targetSwapParam[b][idx].subVolumeIdx); printf("%-30s %-5s ", msg, molRef.kinds[tsKind].name.c_str()); - std:: string space = std::string( b * 11 , ' ' ); + std::string space = std::string(b * 11, ' '); printf("%s%10.5f \n", space.c_str(), percentAccept); } } @@ -221,9 +225,9 @@ void IntraTargetedSwap::PrintAcceptKind() } } -inline uint IntraTargetedSwap::Prep(const double subDraw, const double movPerc) -{ - GOMC_EVENT_START(1, GomcProfileEvent::PREP_INTRA_TARGETED_SWAP); +inline uint IntraTargetedSwap::Prep(const double subDraw, + const double movPerc) { + GOMC_EVENT_START(1, GomcProfileEvent::PREP_INTRA_TARGETED_SWAP); overlap = false; // Pick the source = dest box. Pick the subVolume in the box uint state = GetBoxPairAndMol(subDraw, movPerc); @@ -234,30 +238,30 @@ inline uint IntraTargetedSwap::Prep(const double subDraw, const double movPerc) // We need to copy the oldMol coordinate to newMol in order to be able to // insert rigidly in dest box. No need to unwrap and wrap since box size // is same - //set coordinate of mole to newMol, later it will shift to center + // set coordinate of mole to newMol, later it will shift to center newMol.SetCoords(coordCurrRef, pStart); // the trial configuration has cavity but COM is not fix and no rotation // around backbone - if(!bulkToSubvolume) { // deletion from subVolume - // Since the subVolume is orthogonal, no need to calculate and set the cellBasis - // matrix. The default value for cellBasis matrix is I + if (!bulkToSubvolume) { // deletion from subVolume + // Since the subVolume is orthogonal, no need to calculate and set the + // cellBasis matrix. The default value for cellBasis matrix is I oldMol.SetSeed(subVolCenter, subVolDim, true, false, false); oldMol.SetGrowingAtomIndex(growingAtomIndex[kindIndex]); } - if(bulkToSubvolume) { //insertion to subVolume - // Since the subVolume is orthogonal, no need to calculate and set the cellBasis - // matrix. The default value for cellBasis matrix is I + if (bulkToSubvolume) { // insertion to subVolume + // Since the subVolume is orthogonal, no need to calculate and set the + // cellBasis matrix. The default value for cellBasis matrix is I newMol.SetSeed(subVolCenter, subVolDim, true, false, false); newMol.SetGrowingAtomIndex(growingAtomIndex[kindIndex]); } } - GOMC_EVENT_STOP(1, GomcProfileEvent::PREP_INTRA_TARGETED_SWAP); + GOMC_EVENT_STOP(1, GomcProfileEvent::PREP_INTRA_TARGETED_SWAP); return state; } -inline uint IntraTargetedSwap::GetBoxPairAndMol(const double subDraw, const double movPerc) -{ +inline uint IntraTargetedSwap::GetBoxPairAndMol(const double subDraw, + const double movPerc) { uint state = mv::fail_state::NO_FAIL; // 1. Pick a box. @@ -266,8 +270,8 @@ inline uint IntraTargetedSwap::GetBoxPairAndMol(const double subDraw, const doub #else prng.PickBox(box, subDraw, movPerc); // check to see if this box has subVolume. - if(!hasSubVolume[box]) { - //If not, use the other box. NOTE: assumes only two boxes. + if (!hasSubVolume[box]) { + // If not, use the other box. NOTE: assumes only two boxes. if (box == mv::BOX0) box = mv::BOX1; else @@ -278,13 +282,13 @@ inline uint IntraTargetedSwap::GetBoxPairAndMol(const double subDraw, const doub molIdxInSubVolume.clear(); rigidSwap = true; - if(!hasSubVolume[box]) { + if (!hasSubVolume[box]) { // This should not happen, but we check it as fail-safe - printf("Error: In Intra-Targeted-Swap move, no subVolume was defined for any Boxes!\n"); + printf("Error: In Intra-Targeted-Swap move, no subVolume was defined for " + "any Boxes!\n"); exit(EXIT_FAILURE); } - // 2. Pick one of the subvolume randomely int SubVIdx = prng.randIntExc(targetSwapParam[box].size()); // Set the picked subVolume parameter for source box @@ -294,7 +298,7 @@ inline uint IntraTargetedSwap::GetBoxPairAndMol(const double subDraw, const doub subVolDim = targetSwapParam[box][SubVIdx].subVolumeDim; subVolume = targetSwapParam[box][SubVIdx].subVolume; rigidSwap = targetSwapParam[box][SubVIdx].rigidSwap; - //determin if we should calculate the center of subvolume or not + // determin if we should calculate the center of subvolume or not if (targetSwapParam[box][SubVIdx].calcSubVolCenter) { subVolCenter = GetSubVolumeCenter(box, SubVIdx); } else { @@ -306,11 +310,12 @@ inline uint IntraTargetedSwap::GetBoxPairAndMol(const double subDraw, const doub CheckSubVolumePBC(box); // 3. Pick a molecule kind that specified for subVolume - uint i = prng.randIntExc(targetSwapParam[box][pickedSubV].selectedResKind.size()); + uint i = + prng.randIntExc(targetSwapParam[box][pickedSubV].selectedResKind.size()); kindIndex = targetSwapParam[box][pickedSubV].selectedResKind[i]; // Reject the move if there was no molecule in the box - if(molLookRef.NumKindInBox(kindIndex, box) == 0) { + if (molLookRef.NumKindInBox(kindIndex, box) == 0) { return mv::fail_state::NO_MOL_OF_KIND_IN_BOX; } else { // true means we delete from bulk and insert to subVolume @@ -329,8 +334,8 @@ inline uint IntraTargetedSwap::GetBoxPairAndMol(const double subDraw, const doub return state; } -inline XYZ IntraTargetedSwap::GetSubVolumeCenter(const uint &box, const uint &subVIdx) -{ +inline XYZ IntraTargetedSwap::GetSubVolumeCenter(const uint &box, + const uint &subVIdx) { int i; TSwapParam tsp = targetSwapParam[box][subVIdx]; int listSize = tsp.atomList.size(); @@ -339,13 +344,14 @@ inline XYZ IntraTargetedSwap::GetSubVolumeCenter(const uint &box, const uint &su XYZ center = reference; XYZ atomCoord; // start from next atom index - for(i = 1; i < listSize; ++i) { - if(molLookRef.IsAtomInBox(tsp.atomList[i], box)) { + for (i = 1; i < listSize; ++i) { + if (molLookRef.IsAtomInBox(tsp.atomList[i], box)) { atomCoord = coordCurrRef.Get(tsp.atomList[i]); center += boxDimRef.UnwrapPBC(atomCoord, box, reference); } else { - printf("Error: In Intra-Targeted-Swap move, atom index %d does not exist in box %d!\n", - tsp.atomList[i], box); + printf("Error: In Intra-Targeted-Swap move, atom index %d does not exist " + "in box %d!\n", + tsp.atomList[i], box); printf("Error: Cannot calculate the center of subVolume %d!\n", subVIdx); exit(EXIT_FAILURE); } @@ -356,81 +362,99 @@ inline XYZ IntraTargetedSwap::GetSubVolumeCenter(const uint &box, const uint &su return center; } -inline void IntraTargetedSwap::CheckSubVolumePBC(const uint &box) -{ +inline void IntraTargetedSwap::CheckSubVolumePBC(const uint &box) { XYZ boxAxis = boxDimRef.GetAxis(box); int subVolIdx = targetSwapParam[box][pickedSubV].subVolumeIdx; bool shrunk = false; // Check the subVolume dimension - if(subVolDim.x > boxAxis.x) { - printf("Error: In Intra-Targeted-Swap move, box dimension in X axis shrunk bellow %g A for Subvolume %d!\n", + if (subVolDim.x > boxAxis.x) { + printf("Error: In Intra-Targeted-Swap move, box dimension in X axis shrunk " + "bellow %g A for Subvolume %d!\n", subVolDim.x, subVolIdx); shrunk = true; } - if(subVolDim.y > boxAxis.y) { - printf("Error: In Intra-Targeted-Swap move, box dimension in Y axis shrunk bellow %g A for Subvolume %d!\n", + if (subVolDim.y > boxAxis.y) { + printf("Error: In Intra-Targeted-Swap move, box dimension in Y axis shrunk " + "bellow %g A for Subvolume %d!\n", subVolDim.y, subVolIdx); shrunk = true; } - if(subVolDim.z > boxAxis.z) { - printf("Error: In Intra-Targeted-Swap move, box dimension in Z axis shrunk bellow %g A for Subvolume %d!\n", + if (subVolDim.z > boxAxis.z) { + printf("Error: In Intra-Targeted-Swap move, box dimension in Z axis shrunk " + "bellow %g A for Subvolume %d!\n", subVolDim.z, subVolIdx); shrunk = true; } // Wrap the center of subVolume and check for PBC - subVolCenter = boxDimRef.WrapPBC(subVolCenter, box, xyzPBC[0], xyzPBC[1], xyzPBC[2]); + subVolCenter = + boxDimRef.WrapPBC(subVolCenter, box, xyzPBC[0], xyzPBC[1], xyzPBC[2]); // need to look at unslant center in order to compare with XYZ axis XYZ unSlanCenter = boxDimRef.TransformUnSlant(subVolCenter, box); // Check the center or subvolume - if((unSlanCenter.x >= boxAxis.x) || (unSlanCenter.x < 0)) { - printf("Error: In Intra-Targeted-Swap move, subVolume center.x %g A for Subvolume %d is out of range of axis.x %g A!\n", + if ((unSlanCenter.x >= boxAxis.x) || (unSlanCenter.x < 0)) { + printf("Error: In Intra-Targeted-Swap move, subVolume center.x %g A for " + "Subvolume %d is out of range of axis.x %g A!\n", subVolCenter.x, subVolIdx, boxAxis.x); - printf(" : Define the subVolume center.x within the simulation box or turn on the PBC in x axis.\n"); + printf(" : Define the subVolume center.x within the simulation box or " + "turn on the PBC in x axis.\n"); shrunk = true; } - if((unSlanCenter.y >= boxAxis.y) || (unSlanCenter.y < 0)) { - printf("Error: In Intra-Targeted-Swap move, subVolume center.y %g A for Subvolume %d is out of range of axis.y %g A!\n", + if ((unSlanCenter.y >= boxAxis.y) || (unSlanCenter.y < 0)) { + printf("Error: In Intra-Targeted-Swap move, subVolume center.y %g A for " + "Subvolume %d is out of range of axis.y %g A!\n", subVolCenter.y, subVolIdx, boxAxis.y); - printf(" : Define the subVolume center.y within the simulation box or turn on the PBC in y axis.\n"); + printf(" : Define the subVolume center.y within the simulation box or " + "turn on the PBC in y axis.\n"); shrunk = true; } - if((unSlanCenter.z >= boxAxis.z) || (unSlanCenter.z < 0)) { - printf("Error: In Intra-Targeted-Swap move, subVolume center.z %g A for Subvolume %d is out of range of axis.z %g A!\n", + if ((unSlanCenter.z >= boxAxis.z) || (unSlanCenter.z < 0)) { + printf("Error: In Intra-Targeted-Swap move, subVolume center.z %g A for " + "Subvolume %d is out of range of axis.z %g A!\n", subVolCenter.z, subVolIdx, boxAxis.z); - printf(" : Define the subVolume center.z within the simulation box or turn on the PBC in z axis.\n"); + printf(" : Define the subVolume center.z within the simulation box or " + "turn on the PBC in z axis.\n"); shrunk = true; } - //check the subVolume dimensions with respect to simBox + // check the subVolume dimensions with respect to simBox XYZ unSlantMaxDim = unSlanCenter + (subVolDim * 0.5); - XYZ unSlantMinDim = unSlanCenter - (subVolDim * 0.5); + XYZ unSlantMinDim = unSlanCenter - (subVolDim * 0.5); XYZ slantMaxDim = subVolCenter + (subVolDim * 0.5); XYZ slantMinDim = subVolCenter - (subVolDim * 0.5); - if(!xyzPBC[0]) { // no PBC in x axis + if (!xyzPBC[0]) { // no PBC in x axis // need to use >= because if atom is exactly on axis, it would wrap to 0.0! - if((unSlantMaxDim.x >= boxAxis.x) || (unSlantMinDim.x < 0)) { - printf("Error: In Intra-Targeted-Swap move with no PBC in x axis, subVolume.x range [%g-%g] A for Subvolume %d is on the edge or out of range of axis.x %g A!\n", - slantMinDim.x, slantMaxDim.x, subVolIdx, boxAxis.x); - printf(" : Decrease the subVolume dimension.x or turn on the PBC in x axis.\n"); + if ((unSlantMaxDim.x >= boxAxis.x) || (unSlantMinDim.x < 0)) { + printf("Error: In Intra-Targeted-Swap move with no PBC in x axis, " + "subVolume.x range [%g-%g] A for Subvolume %d is on the edge or " + "out of range of axis.x %g A!\n", + slantMinDim.x, slantMaxDim.x, subVolIdx, boxAxis.x); + printf(" : Decrease the subVolume dimension.x or turn on the PBC in " + "x axis.\n"); shrunk = true; } } - if(!xyzPBC[1]) { // no PBC in y axis + if (!xyzPBC[1]) { // no PBC in y axis // need to use >= because if atom is exactly on axis, it would wrap to 0.0! - if((unSlantMaxDim.y >= boxAxis.y) || (unSlantMinDim.y < 0)) { - printf("Error: In Intra-Targeted-Swap move with no PBC in y axis, subVolume.y range [%g-%g] A for Subvolume %d is on the edge or out of range of axis.y %g A!\n", - slantMinDim.y, slantMaxDim.y, subVolIdx, boxAxis.y); - printf(" : Decrease the subVolume dimension.y or turn on the PBC in y axis.\n"); + if ((unSlantMaxDim.y >= boxAxis.y) || (unSlantMinDim.y < 0)) { + printf("Error: In Intra-Targeted-Swap move with no PBC in y axis, " + "subVolume.y range [%g-%g] A for Subvolume %d is on the edge or " + "out of range of axis.y %g A!\n", + slantMinDim.y, slantMaxDim.y, subVolIdx, boxAxis.y); + printf(" : Decrease the subVolume dimension.y or turn on the PBC in " + "y axis.\n"); shrunk = true; } } - if(!xyzPBC[2]) { // no PBC in z axis + if (!xyzPBC[2]) { // no PBC in z axis // need to use >= because if atom is exactly on axis, it would wrap to 0.0! - if((unSlantMaxDim.z >= boxAxis.z) || (unSlantMinDim.z < 0)) { - printf("Error: In Intra-Targeted-Swap move with no PBC in z axis, subVolume.z range [%g-%g] A for Subvolume %d is on the edge or out of range of axis.z %g A!\n", - slantMinDim.z, slantMaxDim.z, subVolIdx, boxAxis.z); - printf(" : Decrease the subVolume dimension.z or turn on the PBC in z axis.\n"); + if ((unSlantMaxDim.z >= boxAxis.z) || (unSlantMinDim.z < 0)) { + printf("Error: In Intra-Targeted-Swap move with no PBC in z axis, " + "subVolume.z range [%g-%g] A for Subvolume %d is on the edge or " + "out of range of axis.z %g A!\n", + slantMinDim.z, slantMaxDim.z, subVolIdx, boxAxis.z); + printf(" : Decrease the subVolume dimension.z or turn on the PBC in " + "z axis.\n"); shrunk = true; } } @@ -440,58 +464,56 @@ inline void IntraTargetedSwap::CheckSubVolumePBC(const uint &box) } } -inline uint IntraTargetedSwap::PickMolInSubVolume() -{ - +inline uint IntraTargetedSwap::PickMolInSubVolume() { uint rejectState = mv::fail_state::NO_FAIL; - // Search through all molecule in the subVolume and randomely pick + // Search through all molecule in the subVolume and randomely pick // one of the picked kind - // Need the number of molecule of the selected kind in subVolume for acceptance + // Need the number of molecule of the selected kind in subVolume for + // acceptance bool foundMol = FindMolInSubVolume(box, kindIndex, rigidSwap); - if(bulkToSubvolume) { // transfer from bulk to subvolume + if (bulkToSubvolume) { // transfer from bulk to subvolume // Randomely pick one molecule of the picked kind from whole source box rejectState = prng.PickMolIndex(molIndex, kindIndex, box); // Check to see if picked molIndex in bulk is in the subVolume - bulkMolIndexInSubVolume = (std::find(molIdxInSubVolume.begin(), molIdxInSubVolume.end(), - molIndex) != molIdxInSubVolume.end()); + bulkMolIndexInSubVolume = + (std::find(molIdxInSubVolume.begin(), molIdxInSubVolume.end(), + molIndex) != molIdxInSubVolume.end()); } else { // transfer from subvolume to bulk - if(foundMol) { + if (foundMol) { // The return vector, stores unique molecule index uint i = prng.randIntExc(molIdxInSubVolume.size()); molIndex = molIdxInSubVolume[i]; } else { - //reject the move if no molecule was find + // reject the move if no molecule was find rejectState = mv::fail_state::NO_MOL_OF_KIND_IN_BOX; } } return rejectState; } -inline uint IntraTargetedSwap::Transform() -{ - GOMC_EVENT_START(1, GomcProfileEvent::TRANS_INTRA_TARGETED_SWAP); +inline uint IntraTargetedSwap::Transform() { + GOMC_EVENT_START(1, GomcProfileEvent::TRANS_INTRA_TARGETED_SWAP); cellList.RemoveMol(molIndex, box, coordCurrRef); - if(rigidSwap) { + if (rigidSwap) { molRef.kinds[kindIndex].BuildIDOld(oldMol, molIndex); - //Add bonded energy because we don't consider it in DCRotateCOM.cpp + // Add bonded energy because we don't consider it in DCRotateCOM.cpp oldMol.AddEnergy(calcEnRef.MoleculeIntra(oldMol)); molRef.kinds[kindIndex].BuildIDNew(newMol, molIndex); - //Add bonded energy because we don't consider it in DCRotateCOM.cpp + // Add bonded energy because we don't consider it in DCRotateCOM.cpp newMol.AddEnergy(calcEnRef.MoleculeIntra(newMol)); } else { // insert or delete using CD-CBMC starting from growingatom Index molRef.kinds[kindIndex].BuildGrowInCav(oldMol, newMol, molIndex); } overlap = newMol.HasOverlap(); - GOMC_EVENT_STOP(1, GomcProfileEvent::TRANS_INTRA_TARGETED_SWAP); + GOMC_EVENT_STOP(1, GomcProfileEvent::TRANS_INTRA_TARGETED_SWAP); return mv::fail_state::NO_FAIL; } -inline void IntraTargetedSwap::CalcEn() -{ - GOMC_EVENT_START(1, GomcProfileEvent::CALC_EN_INTRA_TARGETED_SWAP); +inline void IntraTargetedSwap::CalcEn() { + GOMC_EVENT_START(1, GomcProfileEvent::CALC_EN_INTRA_TARGETED_SWAP); W_recip = 1.0; correct_old = 0.0; correct_new = 0.0; @@ -499,66 +521,66 @@ inline void IntraTargetedSwap::CalcEn() if (newMol.GetWeight() > SMALL_WEIGHT && !overlap) { correct_new = calcEwald->SwapCorrection(newMol); correct_old = calcEwald->SwapCorrection(oldMol); - //SwapDestRecip must be called first to backup the cosMol and sinMol - recipDiff.energy = calcEwald->MolReciprocal(newMol.GetCoords(), molIndex, - box); - //need to contribute the correction energy. Self is same - W_recip = exp(-1.0 * ffRef.beta * (recipDiff.energy + correct_new - - correct_old)); - } - GOMC_EVENT_STOP(1, GomcProfileEvent::CALC_EN_INTRA_TARGETED_SWAP); + // SwapDestRecip must be called first to backup the cosMol and sinMol + recipDiff.energy = + calcEwald->MolReciprocal(newMol.GetCoords(), molIndex, box); + // need to contribute the correction energy. Self is same + W_recip = + exp(-1.0 * ffRef.beta * (recipDiff.energy + correct_new - correct_old)); + } + GOMC_EVENT_STOP(1, GomcProfileEvent::CALC_EN_INTRA_TARGETED_SWAP); } -inline double IntraTargetedSwap::GetCoeff() const -{ +inline double IntraTargetedSwap::GetCoeff() const { double numInBulk = (double)(molLookRef.NumKindInBox(kindIndex, box)); - double numInSubVolume = (double)(molIdxInSubVolume.size()); - if(bulkToSubvolume) { // transfer from bulk to subVolume - if(bulkMolIndexInSubVolume) { + double numInSubVolume = (double)(molIdxInSubVolume.size()); + if (bulkToSubvolume) { // transfer from bulk to subVolume + if (bulkMolIndexInSubVolume) { // if bulk molIndex was in subVolume return (numInBulk / numInSubVolume) * (subVolume * boxDimRef.volInv[box]); } else { - return (numInBulk / (numInSubVolume + 1.0)) * (subVolume * boxDimRef.volInv[box]); + return (numInBulk / (numInSubVolume + 1.0)) * + (subVolume * boxDimRef.volInv[box]); } } else { // transfer from subVolume to bulk return (numInSubVolume / numInBulk) * (boxDimRef.volume[box] / subVolume); } } -inline void IntraTargetedSwap::Accept(const uint rejectState, const ulong step) -{ - GOMC_EVENT_START(1, GomcProfileEvent::ACC_INTRA_TARGETED_SWAP); +inline void IntraTargetedSwap::Accept(const uint rejectState, + const ulong step) { + GOMC_EVENT_START(1, GomcProfileEvent::ACC_INTRA_TARGETED_SWAP); bool result; - //If we didn't skip the move calculation - if(rejectState == mv::fail_state::NO_FAIL) { + // If we didn't skip the move calculation + if (rejectState == mv::fail_state::NO_FAIL) { double molTransCoeff = GetCoeff(); double Wo = oldMol.GetWeight(); double Wn = newMol.GetWeight(); double Wrat = Wn / Wo * W_recip; - //safety to make sure move will be rejected in overlap case - if(newMol.GetWeight() > SMALL_WEIGHT && !overlap) { + // safety to make sure move will be rejected in overlap case + if (newMol.GetWeight() > SMALL_WEIGHT && !overlap) { result = prng() < molTransCoeff * Wrat; } else result = false; - if(result) { - //Add rest of energy. + if (result) { + // Add rest of energy. sysPotRef.boxEnergy[box] -= oldMol.GetEnergy(); sysPotRef.boxEnergy[box] += newMol.GetEnergy(); - //Add Reciprocal energy + // Add Reciprocal energy sysPotRef.boxEnergy[box].recip += recipDiff.energy; - //Add correction energy + // Add correction energy sysPotRef.boxEnergy[box].correction -= correct_old; sysPotRef.boxEnergy[box].correction += correct_new; - //Set coordinates, new COM; shift index to new box's list + // Set coordinates, new COM; shift index to new box's list newMol.GetCoords().CopyRange(coordCurrRef, 0, pStart, pLen); comCurrRef.SetNew(molIndex, box); cellList.AddMol(molIndex, box, coordCurrRef); - //Zero out box energies to prevent small number - //errors in double. + // Zero out box energies to prevent small number + // errors in double. if (molLookRef.NumInBox(box) == 1) { sysPotRef.boxEnergy[box].inter = 0; sysPotRef.boxVirial[box].inter = 0; @@ -568,31 +590,29 @@ inline void IntraTargetedSwap::Accept(const uint rejectState, const ulong step) calcEwald->UpdateRecip(box); - //Retotal + // Retotal sysPotRef.Total(); // Update the velocity velocity.UpdateMolVelocity(molIndex, box); } else { cellList.AddMol(molIndex, box, coordCurrRef); - //when weight is 0, MolDestSwap() will not be executed, thus cos/sin - //molRef will not be changed. Also since no memcpy, doing restore - //results in memory overwrite + // when weight is 0, MolDestSwap() will not be executed, thus cos/sin + // molRef will not be changed. Also since no memcpy, doing restore + // results in memory overwrite if (newMol.GetWeight() > SMALL_WEIGHT && !overlap) { calcEwald->RestoreMol(molIndex); } } - } else //we didn't even try because we knew it would fail + } else // we didn't even try because we knew it would fail result = false; moveSetRef.Update(mv::INTRA_TARGETED_SWAP, result, box, kindIndex); AcceptSubVolumeIdx(result, kindIndex, box); - GOMC_EVENT_STOP(1, GomcProfileEvent::ACC_INTRA_TARGETED_SWAP); + GOMC_EVENT_STOP(1, GomcProfileEvent::ACC_INTRA_TARGETED_SWAP); } - -uint IntraTargetedSwap::GetGrowingAtomIndex(const uint k) -{ +uint IntraTargetedSwap::GetGrowingAtomIndex(const uint k) { // if molecule kind is not swapable, dont waste time to get the // center node. This kind will not be selected to swap if (!molLookRef.IsKindSwapable(k)) { @@ -600,7 +620,7 @@ uint IntraTargetedSwap::GetGrowingAtomIndex(const uint k) } // If molecule is mono or diatomic, retrune index 0 - if (molRef.kinds[k].NumAtoms() <= 2) { + if (molRef.kinds[k].NumAtoms() <= 2) { return 0; } @@ -609,19 +629,20 @@ uint IntraTargetedSwap::GetGrowingAtomIndex(const uint k) { MoleculeKind &kind = molRef.kinds[k]; FloydWarshallCycle flw(kind.NumAtoms()); - //Setup the node's degree + // Setup the node's degree uint bondCount = kind.bondList.count; - for (int i = 0; i < (int) bondCount; ++i) { + for (int i = 0; i < (int)bondCount; ++i) { flw.AddEdge(kind.bondList.part1[i], kind.bondList.part2[i]); } // get the centric node int centric = flw.GetCentricNode(); - + // If it was not successfull, it returns -1 - if(centric == -1) { - printf("Error: In Intra-Targeted-Swap move, no center atom was found for %s!\n", - kind.name.c_str()); + if (centric == -1) { + printf("Error: In Intra-Targeted-Swap move, no center atom was found for " + "%s!\n", + kind.name.c_str()); exit(EXIT_FAILURE); } @@ -629,46 +650,52 @@ uint IntraTargetedSwap::GetGrowingAtomIndex(const uint k) } } -void IntraTargetedSwap::PrintIntraTargetedSwapInfo() -{ +void IntraTargetedSwap::PrintIntraTargetedSwapInfo() { int i, k, b; - for(b = 0; b < BOX_TOTAL; ++b) { - for (i = 0; i < (int) targetSwapParam[b].size(); ++i) { + for (b = 0; b < BOX_TOTAL; ++b) { + for (i = 0; i < (int)targetSwapParam[b].size(); ++i) { TSwapParam tsp = targetSwapParam[b][i]; - printf("%-40s %d: \n", "Info: Intra-Targeted-Swap parameter for subVolume index", - tsp.subVolumeIdx); - printf("%-40s %d \n", " SubVolume Box:", b); + printf("%-40s %d: \n", + "Info: Intra-Targeted-Swap parameter for subVolume index", + tsp.subVolumeIdx); + printf("%-40s %d \n", " SubVolume Box:", b); if (tsp.calcSubVolCenter) { - printf("%-40s Using %lu defined atom indexes \n", " Calculating subVolume center:", - tsp.atomList.size()); + printf("%-40s Using %zu defined atom indexes \n", + " Calculating subVolume center:", tsp.atomList.size()); int max = *std::max_element(tsp.atomList.begin(), tsp.atomList.end()); - if(max >= (int) coordCurrRef.Count()) { - printf("Error: Atom index %d is beyond total number of atoms (%d) in the system!\n", + if (max >= (int)coordCurrRef.Count()) { + printf("Error: Atom index %d is beyond total number of atoms (%d) in " + "the system!\n", max, coordCurrRef.Count()); printf(" Make sure to use 0 based atom index!\n"); exit(EXIT_FAILURE); } } else { - printf("%-40s %g %g %g \n", " SubVolume center:", - tsp.subVolumeCenter.x, tsp.subVolumeCenter.y, tsp.subVolumeCenter.z); + printf("%-40s %g %g %g \n", + " SubVolume center:", tsp.subVolumeCenter.x, + tsp.subVolumeCenter.y, tsp.subVolumeCenter.z); } - - printf("%-40s %s%s%s \n", " SubVolume PBC:", (tsp.xyzPBC[0] ? "X" : ""), - (tsp.xyzPBC[1] ? "Y" : ""), (tsp.xyzPBC[2] ? "Z" : "")); - printf("%-40s %g %g %g \n", " SubVolume dimension:", - tsp.subVolumeDim.x, tsp.subVolumeDim.y, tsp.subVolumeDim.z); - printf("%-40s %s \n", " SubVolume Swap type:", (tsp.rigidSwap ? "Rigid body" : "Flexible")); - printf("%-40s ", " Targeted residue kind:"); - for (k = 0; k < (int) tsp.selectedResKind.size(); ++k) { + + printf("%-40s %s%s%s \n", + " SubVolume PBC:", (tsp.xyzPBC[0] ? "X" : ""), + (tsp.xyzPBC[1] ? "Y" : ""), (tsp.xyzPBC[2] ? "Z" : "")); + printf("%-40s %g %g %g \n", + " SubVolume dimension:", tsp.subVolumeDim.x, + tsp.subVolumeDim.y, tsp.subVolumeDim.z); + printf("%-40s %s \n", " SubVolume Swap type:", + (tsp.rigidSwap ? "Rigid body" : "Flexible")); + printf("%-40s ", " Targeted residue kind:"); + for (k = 0; k < (int)tsp.selectedResKind.size(); ++k) { printf("%-5s ", molRef.kinds[tsp.selectedResKind[k]].name.c_str()); } printf("\n"); - if(!tsp.rigidSwap) { - for (k = 0; k < (int) tsp.selectedResKind.size(); ++k) { + if (!tsp.rigidSwap) { + for (k = 0; k < (int)tsp.selectedResKind.size(); ++k) { int kIdx = tsp.selectedResKind[k]; - printf("%-40s %s: (%d, %s) \n", " Starting atom (index, name) for", - molRef.kinds[kIdx].name.c_str(), growingAtomIndex[kIdx], - molRef.kinds[kIdx].atomNames[growingAtomIndex[kIdx]].c_str()); + printf("%-40s %s: (%d, %s) \n", + " Starting atom (index, name) for", + molRef.kinds[kIdx].name.c_str(), growingAtomIndex[kIdx], + molRef.kinds[kIdx].atomNames[growingAtomIndex[kIdx]].c_str()); } } printf("\n\n"); @@ -677,104 +704,108 @@ void IntraTargetedSwap::PrintIntraTargetedSwapInfo() } void IntraTargetedSwap::AcceptSubVolumeIdx(const uint &state, const uint &kind, - const uint &box) -{ + const uint &box) { if (hasSubVolume[box]) { ++trial[box][pickedSubV][kind]; - if(state) { + if (state) { ++accepted[box][pickedSubV][kind]; } } } - -bool IntraTargetedSwap::FindMolInSubVolume(const uint box, const uint kind, - const bool useGC) -{ +bool IntraTargetedSwap::FindMolInSubVolume(const uint box, const uint kind, + const bool useGC) { bool found = false; - if(useGC) { // uses the geometric center to detect the molecule in cavity + if (useGC) { // uses the geometric center to detect the molecule in cavity switch (pbcMode) { - case PBC_X: - found = SearchCavity_GC(molIdxInSubVolume, - subVolCenter, subVolDim, box, kind); - break; - case PBC_Y: - found = SearchCavity_GC(molIdxInSubVolume, - subVolCenter, subVolDim, box, kind); - break; - case PBC_Z: - found = SearchCavity_GC(molIdxInSubVolume, - subVolCenter, subVolDim, box, kind); - break; - case PBC_XY: - found = SearchCavity_GC(molIdxInSubVolume, - subVolCenter, subVolDim, box, kind); - break; - case PBC_XZ: - found = SearchCavity_GC(molIdxInSubVolume, - subVolCenter, subVolDim, box, kind); - break; - case PBC_YZ: - found = SearchCavity_GC(molIdxInSubVolume, - subVolCenter, subVolDim, box, kind); - break; - case PBC_XYZ: - found = SearchCavity_GC(molIdxInSubVolume, - subVolCenter, subVolDim, box, kind); - break; - - default: - printf("Error: Unknown PBC mode %d in IntratargetedSwap move!\n", pbcMode); - exit(EXIT_FAILURE); - break; + case PBC_X: + found = SearchCavity_GC( + molIdxInSubVolume, subVolCenter, subVolDim, box, kind); + break; + case PBC_Y: + found = SearchCavity_GC( + molIdxInSubVolume, subVolCenter, subVolDim, box, kind); + break; + case PBC_Z: + found = SearchCavity_GC( + molIdxInSubVolume, subVolCenter, subVolDim, box, kind); + break; + case PBC_XY: + found = SearchCavity_GC( + molIdxInSubVolume, subVolCenter, subVolDim, box, kind); + break; + case PBC_XZ: + found = SearchCavity_GC( + molIdxInSubVolume, subVolCenter, subVolDim, box, kind); + break; + case PBC_YZ: + found = SearchCavity_GC( + molIdxInSubVolume, subVolCenter, subVolDim, box, kind); + break; + case PBC_XYZ: + found = SearchCavity_GC(molIdxInSubVolume, subVolCenter, + subVolDim, box, kind); + break; + + default: + printf("Error: Unknown PBC mode %d in IntratargetedSwap move!\n", + pbcMode); + exit(EXIT_FAILURE); + break; } } else { // uses the specified atom index to detect the molecule in cavity switch (pbcMode) { - case PBC_X: - found = SearchCavity_AC(molIdxInSubVolume, - subVolCenter, subVolDim, box, kind, growingAtomIndex[kind]); - break; - case PBC_Y: - found = SearchCavity_AC(molIdxInSubVolume, - subVolCenter, subVolDim, box, kind, growingAtomIndex[kind]); - break; - case PBC_Z: - found = SearchCavity_AC(molIdxInSubVolume, - subVolCenter, subVolDim, box, kind, growingAtomIndex[kind]); - break; - case PBC_XY: - found = SearchCavity_AC(molIdxInSubVolume, - subVolCenter, subVolDim, box, kind, growingAtomIndex[kind]); - break; - case PBC_XZ: - found = SearchCavity_AC(molIdxInSubVolume, - subVolCenter, subVolDim, box, kind, growingAtomIndex[kind]); - break; - case PBC_YZ: - found = SearchCavity_AC(molIdxInSubVolume, - subVolCenter, subVolDim, box, kind, growingAtomIndex[kind]); - break; - case PBC_XYZ: - found = SearchCavity_AC(molIdxInSubVolume, - subVolCenter, subVolDim, box, kind, growingAtomIndex[kind]); - break; - - default: - printf("Error: Unknown PBC mode %d in targetedSwap move!\n", pbcMode); - exit(EXIT_FAILURE); - break; + case PBC_X: + found = SearchCavity_AC(molIdxInSubVolume, + subVolCenter, subVolDim, box, + kind, growingAtomIndex[kind]); + break; + case PBC_Y: + found = SearchCavity_AC(molIdxInSubVolume, + subVolCenter, subVolDim, box, + kind, growingAtomIndex[kind]); + break; + case PBC_Z: + found = SearchCavity_AC(molIdxInSubVolume, + subVolCenter, subVolDim, box, + kind, growingAtomIndex[kind]); + break; + case PBC_XY: + found = SearchCavity_AC(molIdxInSubVolume, + subVolCenter, subVolDim, box, + kind, growingAtomIndex[kind]); + break; + case PBC_XZ: + found = SearchCavity_AC(molIdxInSubVolume, + subVolCenter, subVolDim, box, + kind, growingAtomIndex[kind]); + break; + case PBC_YZ: + found = SearchCavity_AC(molIdxInSubVolume, + subVolCenter, subVolDim, box, + kind, growingAtomIndex[kind]); + break; + case PBC_XYZ: + found = SearchCavity_AC(molIdxInSubVolume, subVolCenter, + subVolDim, box, kind, + growingAtomIndex[kind]); + break; + + default: + printf("Error: Unknown PBC mode %d in targetedSwap move!\n", pbcMode); + exit(EXIT_FAILURE); + break; } - } return found; } template -bool IntraTargetedSwap::SearchCavity_GC(std::vector &mol, const XYZ& center, - const XYZ& cavDim, const uint box, const uint kind) -{ +bool IntraTargetedSwap::SearchCavity_GC(std::vector &mol, + const XYZ ¢er, const XYZ &cavDim, + const uint box, const uint kind) { int *particleMol = molLookRef.molIndex; uint molKind, molIndex; XYZ halfDim = cavDim * 0.5; @@ -782,21 +813,28 @@ bool IntraTargetedSwap::SearchCavity_GC(std::vector &mol, const XYZ& cente XYZ halfDimSq = halfDim * halfDim; XYZ dist, distSq; // distance from center to geometric center of molecule - if(maxLength <= boxDimRef.rCut[box]) { + if (maxLength <= boxDimRef.rCut[box]) { CellList::Neighbors n = cellList.EnumerateLocal(center, box); while (!n.Done()) { molIndex = particleMol[*n]; molKind = molRef.GetMolKind(molIndex); // Check the kind to before calculating distance to save time - //if molecule can be transfer between boxes and it's the right kind - if(!molLookRef.IsNoSwap(molIndex) && (molKind == kind)) { + // if molecule can be transfer between boxes and it's the right kind + if (!molLookRef.IsNoSwap(molIndex) && (molKind == kind)) { dist = comCurrRef.Get(molIndex) - center; - //Apply pbc on selectice axis - if(pbcX) {dist = boxDimRef.MinImage_X(dist, box);} - if(pbcY) {dist = boxDimRef.MinImage_Y(dist, box);} - if(pbcZ) {dist = boxDimRef.MinImage_Z(dist, box);} + // Apply pbc on selectice axis + if (pbcX) { + dist = boxDimRef.MinImage_X(dist, box); + } + if (pbcY) { + dist = boxDimRef.MinImage_Y(dist, box); + } + if (pbcZ) { + dist = boxDimRef.MinImage_Z(dist, box); + } distSq = dist * dist; - if (distSq.x <= halfDimSq.x && distSq.y <= halfDimSq.y && distSq.z <= halfDimSq.z) { + if (distSq.x <= halfDimSq.x && distSq.y <= halfDimSq.y && + distSq.z <= halfDimSq.z) { mol.push_back(molIndex); } } @@ -811,28 +849,35 @@ bool IntraTargetedSwap::SearchCavity_GC(std::vector &mol, const XYZ& cente } else { MoleculeLookup::box_iterator n = molLookRef.BoxBegin(box); MoleculeLookup::box_iterator end = molLookRef.BoxEnd(box); - //uint start, length, p; - while (n != end) { + // uint start, length, p; + while (n != end) { molIndex = *n; molKind = molRef.GetMolKind(molIndex); // Check the kind to before calculating distance to save time - //if molecule can be transfer between boxes and it's the right kind - if(!molLookRef.IsNoSwap(molIndex) && (molKind == kind)) { - dist = comCurrRef.Get(molIndex) - center; - //Apply pbc on selectice axis - if(pbcX) {dist = boxDimRef.MinImage_X(dist, box);} - if(pbcY) {dist = boxDimRef.MinImage_Y(dist, box);} - if(pbcZ) {dist = boxDimRef.MinImage_Z(dist, box);} - - distSq = dist * dist; - if (distSq.x <= halfDimSq.x && distSq.y <= halfDimSq.y && distSq.z <= halfDimSq.z) { - mol.push_back(molIndex); - } + // if molecule can be transfer between boxes and it's the right kind + if (!molLookRef.IsNoSwap(molIndex) && (molKind == kind)) { + dist = comCurrRef.Get(molIndex) - center; + // Apply pbc on selectice axis + if (pbcX) { + dist = boxDimRef.MinImage_X(dist, box); + } + if (pbcY) { + dist = boxDimRef.MinImage_Y(dist, box); + } + if (pbcZ) { + dist = boxDimRef.MinImage_Z(dist, box); + } + + distSq = dist * dist; + if (distSq.x <= halfDimSq.x && distSq.y <= halfDimSq.y && + distSq.z <= halfDimSq.z) { + mol.push_back(molIndex); + } } n++; } - // No need to find the unique molIndex, since we loop through all molecules and - // and not atoms + // No need to find the unique molIndex, since we loop through all molecules + // and and not atoms } // returns true if there is a molecule of kind in cavity @@ -840,10 +885,10 @@ bool IntraTargetedSwap::SearchCavity_GC(std::vector &mol, const XYZ& cente } template -bool IntraTargetedSwap::SearchCavity_AC(std::vector &mol, const XYZ& center, - const XYZ& cavDim, const uint box, const uint kind, - const int atomIdx) -{ +bool IntraTargetedSwap::SearchCavity_AC(std::vector &mol, + const XYZ ¢er, const XYZ &cavDim, + const uint box, const uint kind, + const int atomIdx) { int *particleMol = molLookRef.molIndex; int *particleIndex = molLookRef.atomIndex; uint molKind, molIndex; @@ -853,23 +898,31 @@ bool IntraTargetedSwap::SearchCavity_AC(std::vector &mol, const XYZ& cente XYZ halfDimSq = halfDim * halfDim; XYZ dist, distSq; // distance from center to atoms - if(maxLength <= boxDimRef.rCut[box]) { + if (maxLength <= boxDimRef.rCut[box]) { CellList::Neighbors n = cellList.EnumerateLocal(center, box); while (!n.Done()) { aIdx = particleIndex[*n]; molIndex = particleMol[*n]; molKind = molRef.GetMolKind(molIndex); // Check the kind to before calculating distance to save time - //if molecule can be transfer between boxes and it's the right kind - if(aIdx == atomIdx && (molKind == kind) && !molLookRef.IsNoSwap(molIndex)) { + // if molecule can be transfer between boxes and it's the right kind + if (aIdx == atomIdx && (molKind == kind) && + !molLookRef.IsNoSwap(molIndex)) { dist = coordCurrRef.Get(*n) - center; - //Apply pbc on selectice axis - if(pbcX) {dist = boxDimRef.MinImage_X(dist, box);} - if(pbcY) {dist = boxDimRef.MinImage_Y(dist, box);} - if(pbcZ) {dist = boxDimRef.MinImage_Z(dist, box);} + // Apply pbc on selectice axis + if (pbcX) { + dist = boxDimRef.MinImage_X(dist, box); + } + if (pbcY) { + dist = boxDimRef.MinImage_Y(dist, box); + } + if (pbcZ) { + dist = boxDimRef.MinImage_Z(dist, box); + } distSq = dist * dist; - if (distSq.x <= halfDimSq.x && distSq.y <= halfDimSq.y && distSq.z <= halfDimSq.z) { + if (distSq.x <= halfDimSq.x && distSq.y <= halfDimSq.y && + distSq.z <= halfDimSq.z) { mol.push_back(molIndex); } } @@ -882,42 +935,48 @@ bool IntraTargetedSwap::SearchCavity_AC(std::vector &mol, const XYZ& cente MoleculeLookup::box_iterator n = molLookRef.BoxBegin(box); MoleculeLookup::box_iterator end = molLookRef.BoxEnd(box); int start, length, p; - while (n != end) { + while (n != end) { molIndex = *n; molKind = molRef.GetMolKind(molIndex); // Check the kind to before calculating distance to save time - //if molecule can be transfer between boxes and it's the right kind - if(!molLookRef.IsNoSwap(molIndex) && (molKind == kind)) { + // if molecule can be transfer between boxes and it's the right kind + if (!molLookRef.IsNoSwap(molIndex) && (molKind == kind)) { // get atom start index and length length = molRef.GetKind(molIndex).NumAtoms(); start = molRef.MolStart(molIndex); // loop through all atom and calculate the distance between center and // atomIdx coordinate - for(p = 0; p < length; ++p) { - if(p == atomIdx) { - dist = coordCurrRef.Get(start+p) - center; - //Apply pbc on selectice axis - if(pbcX) {dist = boxDimRef.MinImage_X(dist, box);} - if(pbcY) {dist = boxDimRef.MinImage_Y(dist, box);} - if(pbcZ) {dist = boxDimRef.MinImage_Z(dist, box);} + for (p = 0; p < length; ++p) { + if (p == atomIdx) { + dist = coordCurrRef.Get(start + p) - center; + // Apply pbc on selectice axis + if (pbcX) { + dist = boxDimRef.MinImage_X(dist, box); + } + if (pbcY) { + dist = boxDimRef.MinImage_Y(dist, box); + } + if (pbcZ) { + dist = boxDimRef.MinImage_Z(dist, box); + } distSq = dist * dist; - if (distSq.x <= halfDimSq.x && distSq.y <= halfDimSq.y && distSq.z <= halfDimSq.z) { + if (distSq.x <= halfDimSq.x && distSq.y <= halfDimSq.y && + distSq.z <= halfDimSq.z) { mol.push_back(molIndex); - } + } break; } - } + } } n++; } - // No need to find the unique molIndex, since we loop through all molecules and - // and not atoms + // No need to find the unique molIndex, since we loop through all molecules + // and and not atoms } // returns true if there is a molecule of kind in cavity return mol.size(); } - #endif diff --git a/src/moves/MoleculeExchange1.h b/src/moves/MoleculeExchange1.h index 3a25c2b65..516359d59 100644 --- a/src/moves/MoleculeExchange1.h +++ b/src/moves/MoleculeExchange1.h @@ -1,18 +1,15 @@ -/******************************************************************************* -GPU OPTIMIZED MONTE CARLO (GOMC) 2.70 -Copyright (C) 2018 GOMC Group -A copy of the GNU General Public License can be found in the COPYRIGHT.txt -along with this program, also can be found at . -********************************************************************************/ +/****************************************************************************** +GPU OPTIMIZED MONTE CARLO (GOMC) Copyright (C) GOMC Group +A copy of the MIT License can be found in License.txt with this program or at +. +******************************************************************************/ #ifndef MOLECULEEXCHANGE1_H #define MOLECULEEXCHANGE1_H -#if ENSEMBLE==GCMC || ENSEMBLE==GEMC - +#if ENSEMBLE == GCMC || ENSEMBLE == GEMC +#include "GeomLib.h" #include "MoveBase.h" #include "TrialMol.h" -#include "GeomLib.h" -#include using std::vector; using namespace geom; @@ -25,27 +22,25 @@ using namespace geom; // Sub-Volume center and orientation is on COM of kindL and aligned with // backbone of kindL for kindL deletion. -class MoleculeExchange1 : public MoveBase -{ +class MoleculeExchange1 : public MoveBase { public: - - MoleculeExchange1(System &sys, StaticVals const& statV) : - MoveBase(sys, statV), perAdjust(statV.GetPerAdjust()), - cavity(statV.memcVal.subVol), cavA(3), invCavA(3), - molLookRef(sys.molLookupRef), ffRef(statV.forcefield) - { + MoleculeExchange1(System &sys, StaticVals const &statV) + : MoveBase(sys, statV), perAdjust(statV.GetPerAdjust()), + cavity(statV.memcVal.subVol), cavA(3), invCavA(3), + molLookRef(sys.molLookupRef), ffRef(statV.forcefield) { enableID = statV.memcVal.enable; trial.resize(BOX_TOTAL); accepted.resize(BOX_TOTAL); - if(enableID) { - if(molLookRef.GetNumCanSwapKind() < 2) { - std::cout << "Error: MEMC move cannot be applied to pure systems or" << - " systems, where only one molecule type is allowed to be swapped.\n"; + if (enableID) { + if (molLookRef.GetNumCanSwapKind() < 2) { + std::cout << "Error: MEMC move cannot be applied to pure systems or" + << " systems, where only one molecule type is allowed to be " + "swapped.\n"; exit(EXIT_FAILURE); } - if(cavity.x >= cavity.y) + if (cavity.x >= cavity.y) cavity.y = cavity.x; else cavity.x = cavity.y; @@ -55,17 +50,18 @@ class MoleculeExchange1 : public MoveBase SetMEMC(statV); - //checking the acceptance statistic for each kind + // checking the acceptance statistic for each kind counter = 0; molInCavCount = 0; lastAccept = 0.0; exDiff = 1; - for(uint b = 0; b < BOX_TOTAL; b++) { + for (uint b = 0; b < BOX_TOTAL; b++) { trial[b].resize(molRef.GetKindsCount() * molRef.GetKindsCount(), 0.0); - accepted[b].resize(molRef.GetKindsCount() * molRef.GetKindsCount(), 0.0); + accepted[b].resize(molRef.GetKindsCount() * molRef.GetKindsCount(), + 0.0); } #if ENSEMBLE == GEMC - //start with box0 and modify it if Box0 was not the dense box + // start with box0 and modify it if Box0 was not the dense box sourceBox = mv::BOX0; #elif ENSEMBLE == GCMC sourceBox = mv::BOX0; @@ -76,21 +72,21 @@ class MoleculeExchange1 : public MoveBase virtual uint Prep(const double subDraw, const double movPerc); // To relax the system in NE_MTMC move - virtual uint PrepNEMTMC(const uint box, const uint midx = 0, const uint kidx = 0) { + virtual uint PrepNEMTMC(const uint box, const uint midx = 0, + const uint kidx = 0) { return mv::fail_state::NO_FAIL; } virtual uint Transform(); virtual void CalcEn(); virtual void Accept(const uint earlyReject, const ulong step); virtual void PrintAcceptKind(); - //This function carries out actions based on the internal acceptance state and - //molecule kind + // This function carries out actions based on the internal acceptance state + // and molecule kind void AcceptKind(const uint rejectState, const uint kind, const uint box); protected: - virtual void AdjustExRatio(); - virtual void SetMEMC(StaticVals const& statV); + virtual void SetMEMC(StaticVals const &statV); virtual void SetExchangeData(); void SetBox(); void ShiftMol(const bool A, const uint n, const uint from, const uint to); @@ -109,13 +105,13 @@ class MoleculeExchange1 : public MoveBase int kindS, kindL; vector pStartA, pLenA, pStartB, pLenB; vector molIndexA, kindIndexA, molIndexB, kindIndexB; - vector< vector > molInCav; + vector> molInCav; vector oldMolA, newMolA, oldMolB, newMolB; - //To store total sets of exchange pairs + // To store total sets of exchange pairs vector exchangeRatioVec, kindSVec, kindLVec; - vector< vector > largeBBVec; - //For move acceptance of each molecule kind - std::vector< std::vector > trial, accepted; + vector> largeBBVec; + // For move acceptance of each molecule kind + std::vector> trial, accepted; int exDiff, exchangeRatio; double volCav, lastAccept; @@ -127,29 +123,28 @@ class MoleculeExchange1 : public MoveBase double correct_oldB, correct_newB, self_oldB, self_newB; double recipDest, recipSource; Intermolecular tcNew[BOX_TOTAL]; - MoleculeLookup & molLookRef; - Forcefield const& ffRef; + MoleculeLookup &molLookRef; + Forcefield const &ffRef; }; -inline void MoleculeExchange1::AcceptKind(const uint rejectState, const uint kind, - const uint box) -{ +inline void MoleculeExchange1::AcceptKind(const uint rejectState, + const uint kind, const uint box) { trial[box][kind]++; - if(rejectState) + if (rejectState) accepted[box][kind]++; } -void MoleculeExchange1::PrintAcceptKind() -{ - for(uint k = 0; k < kindLVec.size(); k++) { +void MoleculeExchange1::PrintAcceptKind() { + for (uint k = 0; k < kindLVec.size(); k++) { uint ks = kindSVec[k]; uint kl = kindLVec[k]; uint index = ks + kl * molRef.GetKindsCount(); - printf("%-22s %5s - %-5s ", "% Accepted MEMC ", molRef.kinds[kl].name.c_str(), - molRef.kinds[ks].name.c_str()); - for(uint b = 0; b < BOX_TOTAL; b++) { - if(trial[b][index] > 0) - printf("%10.5f ", (double)(100.0 * accepted[b][index] / trial[b][index])); + printf("%-22s %5s - %-5s ", "% Accepted MEMC ", + molRef.kinds[kl].name.c_str(), molRef.kinds[ks].name.c_str()); + for (uint b = 0; b < BOX_TOTAL; b++) { + if (trial[b][index] > 0) + printf("%10.5f ", + (double)(100.0 * accepted[b][index] / trial[b][index])); else printf("%10.5f ", 0.0); } @@ -157,43 +152,47 @@ void MoleculeExchange1::PrintAcceptKind() } } -inline void MoleculeExchange1::SetMEMC(StaticVals const& statV) -{ - for(uint t = 0; t < exchangeRatioVec.size(); t++) { +inline void MoleculeExchange1::SetMEMC(StaticVals const &statV) { + for (uint t = 0; t < exchangeRatioVec.size(); t++) { kindS = kindL = largeBB[0] = largeBB[1] = -1; - for(uint k = 0; k < molLookRef.GetNumCanSwapKind(); k++) { + for (uint k = 0; k < molLookRef.GetNumCanSwapKind(); k++) { uint kind = molLookRef.GetCanSwapKind(k); - if(molRef.kinds[kind].name == statV.memcVal.largeKind[t]) { + if (molRef.kinds[kind].name == statV.memcVal.largeKind[t]) { kindL = kind; - } else if(molRef.kinds[kind].name == statV.memcVal.smallKind[t]) { + } else if (molRef.kinds[kind].name == statV.memcVal.smallKind[t]) { kindS = kind; } } - if(kindS == -1) { - printf("Error: In MEMC move, residue name %s was not found in PDB file as small molecule kind to be exchanged or not allowed to be transferred.\n", + if (kindS == -1) { + printf("Error: In MEMC move, residue name %s was not found in PDB file " + "as small molecule kind to be exchanged or not allowed to be " + "transferred.\n", statV.memcVal.smallKind[t].c_str()); exit(EXIT_FAILURE); } - if(kindL == -1) { - printf("Error: In MEMC move, residue name %s was not found in PDB file as large molecule kind to be exchanged or not allowed to be transferred.\n", + if (kindL == -1) { + printf("Error: In MEMC move, residue name %s was not found in PDB file " + "as large molecule kind to be exchanged or not allowed to be " + "transferred.\n", statV.memcVal.largeKind[t].c_str()); exit(EXIT_FAILURE); } - for(uint i = 0; i < molRef.kinds[kindL].NumAtoms(); i++) { - if(molRef.kinds[kindL].atomNames[i] == statV.memcVal.largeBBAtom1[t]) { + for (uint i = 0; i < molRef.kinds[kindL].NumAtoms(); i++) { + if (molRef.kinds[kindL].atomNames[i] == statV.memcVal.largeBBAtom1[t]) { largeBB[0] = i; } - if(molRef.kinds[kindL].atomNames[i] == statV.memcVal.largeBBAtom2[t]) { + if (molRef.kinds[kindL].atomNames[i] == statV.memcVal.largeBBAtom2[t]) { largeBB[1] = i; } } - for(uint i = 0; i < 2; i++) { - if(largeBB[i] == -1) { - printf("Error: In MEMC move, atom name %s or %s was not found in %s residue.\n", + for (uint i = 0; i < 2; i++) { + if (largeBB[i] == -1) { + printf("Error: In MEMC move, atom name %s or %s was not found in %s " + "residue.\n", statV.memcVal.largeBBAtom1[t].c_str(), statV.memcVal.largeBBAtom2[t].c_str(), statV.memcVal.largeKind[t].c_str()); @@ -201,10 +200,11 @@ inline void MoleculeExchange1::SetMEMC(StaticVals const& statV) } } - if(statV.memcVal.MEMC1 || statV.memcVal.MEMC2) { - if(molRef.kinds[kindL].NumAtoms() > 1) { - if(largeBB[0] == largeBB[1]) { - printf("Error: In MEMC move, atom names in large molecule backbone cannot be same!\n"); + if (statV.memcVal.MEMC1 || statV.memcVal.MEMC2) { + if (molRef.kinds[kindL].NumAtoms() > 1) { + if (largeBB[0] == largeBB[1]) { + printf("Error: In MEMC move, atom names in large molecule backbone " + "cannot be same!\n"); exit(EXIT_FAILURE); } } @@ -216,27 +216,27 @@ inline void MoleculeExchange1::SetMEMC(StaticVals const& statV) } } -inline void MoleculeExchange1::AdjustExRatio() -{ - if(((counter + 1) % perAdjust) == 0) { +inline void MoleculeExchange1::AdjustExRatio() { + if (((counter + 1) % perAdjust) == 0) { int exMax = ceil((float)molInCavCount / (float)perAdjust); int exMin = ceil((float)exMax / 2.0); - if(exMin == 0) + if (exMin == 0) exMin = 1; uint index = kindS + kindL * molRef.GetKindsCount(); - double currAccept = (double)(accepted[sourceBox][index]) / (double)(trial[sourceBox][index]); - if(std::abs(currAccept - lastAccept) >= 0.05 * currAccept) { - if(currAccept > lastAccept) { + double currAccept = (double)(accepted[sourceBox][index]) / + (double)(trial[sourceBox][index]); + if (std::abs(currAccept - lastAccept) >= 0.05 * currAccept) { + if (currAccept > lastAccept) { exchangeRatio += exDiff; } else { exDiff *= -1; exchangeRatio += exDiff; } lastAccept = currAccept; - if(exchangeRatio < exMin) - exchangeRatio = exMin; - if(exchangeRatio > exMax) + if (exchangeRatio < exMin) + exchangeRatio = exMin; + if (exchangeRatio > exMax) exchangeRatio = exMax; } molInCavCount = 0; @@ -246,37 +246,35 @@ inline void MoleculeExchange1::AdjustExRatio() } } -inline void MoleculeExchange1::SetBox() -{ +inline void MoleculeExchange1::SetBox() { #if ENSEMBLE == GEMC uint densB = sourceBox; - if(((counter + 1) % perAdjust) == 0) { + if (((counter + 1) % perAdjust) == 0) { double density; double maxDens = 0.0; - //choose the sourceBox to be the dense phase - for(uint b = 0; b < BOX_TOTAL; b++) { + // choose the sourceBox to be the dense phase + for (uint b = 0; b < BOX_TOTAL; b++) { density = 0.0; - for(uint k = 0; k < molLookRef.GetNumKind(); k++) { + for (uint k = 0; k < molLookRef.GetNumKind(); k++) { density += molLookRef.NumKindInBox(k, b) * boxDimRef.volInv[b] * molRef.kinds[k].molMass; } - if(density > maxDens) { + if (density > maxDens) { maxDens = density; densB = b; } } } - //Pick box in dense phase + // Pick box in dense phase sourceBox = densB; - //Pick the destination box + // Pick the destination box prng.SetOtherBox(destBox, sourceBox); - //prng.PickBoxPair(sourceBox, destBox, subDraw, movPerc); + // prng.PickBoxPair(sourceBox, destBox, subDraw, movPerc); #endif } -inline void MoleculeExchange1::SetExchangeData() -{ +inline void MoleculeExchange1::SetExchangeData() { uint exType = prng.randIntExc(exchangeRatioVec.size()); kindS = kindSVec[exType]; kindL = kindLVec[exType]; @@ -285,39 +283,42 @@ inline void MoleculeExchange1::SetExchangeData() largeBB[1] = largeBBVec[exType][1]; } - -inline uint MoleculeExchange1::PickMolInCav() -{ +inline uint MoleculeExchange1::PickMolInCav() { uint state = mv::fail_state::NO_FAIL; - //pick a random location in dense phase + // pick a random location in dense phase XYZ axis = boxDimRef.GetAxis(sourceBox); - XYZ temp(prng.randExc(axis.x), prng.randExc(axis.y), prng.randExc(axis.z)); - //Use to shift the new inserted molecule + // Doing the rand calls outside the function call avoids a gcc compiler issue + double x = prng.randExc(axis.x); + double y = prng.randExc(axis.y); + double z = prng.randExc(axis.z); + XYZ temp(x, y, z); + // Use to shift the new inserted molecule center = temp; - //Pick random vector and find two vectors that are perpendicular to V1 - SetBasis(cavA, prng.RandomUnitVect()); - //Calculate inverse matrix for cav here Inv = transpose + // Pick random vector and find two vectors that are perpendicular to V1 + XYZ cavVect = prng.RandomUnitVect(); + SetBasis(cavA, cavVect); + // Calculate inverse matrix for cav here Inv = transpose TransposeMatrix(invCavA, cavA); - //Find the molecule kind 0 in the cavity - if(calcEnRef.FindMolInCavity(molInCav, center, cavity, invCavA, - sourceBox, kindS, exchangeRatio)) { - //Find the exchangeRatio number of molecules kindS in cavity + // Find the molecule kind 0 in the cavity + if (calcEnRef.FindMolInCavity(molInCav, center, cavity, invCavA, sourceBox, + kindS, exchangeRatio)) { + // Find the exchangeRatio number of molecules kindS in cavity numInCavA = exchangeRatio; totMolInCav = molInCav[kindS].size(); - for(uint n = 0; n < numInCavA; n++) { - //pick random exchangeRatio number of kindS in cavity + for (uint n = 0; n < numInCavA; n++) { + // pick random exchangeRatio number of kindS in cavity uint picked = prng.randIntExc(molInCav[kindS].size()); molIndexA.push_back(molInCav[kindS][picked]); kindIndexA.push_back(molRef.GetMolKind(molIndexA[n])); molInCav[kindS].erase(molInCav[kindS].begin() + picked); } - //pick a molecule from Large kind in destBox + // pick a molecule from Large kind in destBox numInCavB = 1; state = prng.PickMol(kindL, kindIndexB, molIndexB, numInCavB, destBox); } else { - //reject the move + // reject the move state = mv::fail_state::NO_MOL_OF_KIND_IN_BOX; } @@ -327,52 +328,51 @@ inline uint MoleculeExchange1::PickMolInCav() return state; } - -inline uint MoleculeExchange1::ReplaceMolecule() -{ +inline uint MoleculeExchange1::ReplaceMolecule() { uint state = mv::fail_state::NO_FAIL; numInCavA = 1; numInCavB = exchangeRatio; - //pick a random molecule of Large kind in dens box + // pick a random molecule of Large kind in dens box state = prng.PickMol(kindL, kindIndexA, molIndexA, numInCavA, sourceBox); - if(state == mv::fail_state::NO_FAIL) { - //Set the V1 to the backbone of the large molecule - if(molRef.NumAtoms(kindL) == 1) { - SetBasis(cavA, prng.RandomUnitVect()); + if (state == mv::fail_state::NO_FAIL) { + // Set the V1 to the backbone of the large molecule + if (molRef.NumAtoms(kindL) == 1) { + XYZ cavVect = prng.RandomUnitVect(); + SetBasis(cavA, cavVect); } else { uint start = molRef.MolStart(molIndexA[0]) + largeBB[0]; uint end = molRef.MolStart(molIndexA[0]) + largeBB[1]; - SetBasis(cavA, boxDimRef.MinImage(coordCurrRef.Difference(start, end), sourceBox)); + SetBasis(cavA, boxDimRef.MinImage(coordCurrRef.Difference(start, end), + sourceBox)); } - //Calculate inverse matrix for cav. Here Inv = Transpose + // Calculate inverse matrix for cav. Here Inv = Transpose TransposeMatrix(invCavA, cavA); - //Use to shift to the COM of new molecule + // Use to shift to the COM of new molecule center = comCurrRef.Get(molIndexA[0]); - //find how many of KindS exist in this center + // find how many of KindS exist in this center calcEnRef.FindMolInCavity(molInCav, center, cavity, invCavA, sourceBox, kindS, exchangeRatio); totMolInCav = molInCav[kindS].size(); - //pick exchangeRatio number of Small molecule from dest box + // pick exchangeRatio number of Small molecule from dest box state = prng.PickMol(kindS, kindIndexB, molIndexB, numInCavB, destBox); } return state; } inline uint MoleculeExchange1::GetBoxPairAndMol(const double subDraw, - const double movPerc) -{ + const double movPerc) { uint state = mv::fail_state::NO_FAIL; overlap = false; - //decide to insert or remove the big molecule + // decide to insert or remove the big molecule prng.PickBool(insertL, subDraw, movPerc); - //Set the source and dest Box. + // Set the source and dest Box. SetBox(); - //pick one of the exchange type + // pick one of the exchange type SetExchangeData(); - //adjust exchange rate based on number of small kind in cavity - //AdjustExRatio(); + // adjust exchange rate based on number of small kind in cavity + // AdjustExRatio(); molIndexA.clear(); kindIndexA.clear(); @@ -384,13 +384,13 @@ inline uint MoleculeExchange1::GetBoxPairAndMol(const double subDraw, newMolB.clear(); oldMolB.clear(); - if(insertL) { + if (insertL) { state = PickMolInCav(); } else { state = ReplaceMolecule(); } - if(state == mv::fail_state::NO_FAIL) { + if (state == mv::fail_state::NO_FAIL) { pStartA.clear(); pStartB.clear(); pStartA.resize(numInCavA); @@ -400,12 +400,12 @@ inline uint MoleculeExchange1::GetBoxPairAndMol(const double subDraw, pLenA.resize(numInCavA); pLenB.resize(numInCavB); - for(uint n = 0; n < numInCavA; n++) { + for (uint n = 0; n < numInCavA; n++) { pStartA[n] = pLenA[n] = 0; molRef.GetRangeStartLength(pStartA[n], pLenA[n], molIndexA[n]); } - for(uint n = 0; n < numInCavB; n++) { + for (uint n = 0; n < numInCavB; n++) { pStartB[n] = pLenB[n] = 0; molRef.GetRangeStartLength(pStartB[n], pLenB[n], molIndexB[n]); } @@ -414,85 +414,88 @@ inline uint MoleculeExchange1::GetBoxPairAndMol(const double subDraw, return state; } - -inline uint MoleculeExchange1::Prep(const double subDraw, const double movPerc) -{ +inline uint MoleculeExchange1::Prep(const double subDraw, + const double movPerc) { GOMC_EVENT_START(1, GomcProfileEvent::PREP_MEMC); uint state = GetBoxPairAndMol(subDraw, movPerc); - if(state == mv::fail_state::NO_FAIL) { - numTypeASource = (double)(molLookRef.NumKindInBoxSwappable(kindIndexA[0], sourceBox)); - numTypeADest = (double)(molLookRef.NumKindInBoxSwappable(kindIndexA[0], destBox)); - numTypeBSource = (double)(molLookRef.NumKindInBoxSwappable(kindIndexB[0], sourceBox)); - numTypeBDest = (double)(molLookRef.NumKindInBoxSwappable(kindIndexB[0], destBox)); - - //transferring type A from source to dest - for(uint n = 0; n < numInCavA; n++) { - newMolA.push_back(cbmc::TrialMol(molRef.kinds[kindIndexA[n]], boxDimRef, - destBox)); - oldMolA.push_back(cbmc::TrialMol(molRef.kinds[kindIndexA[n]], boxDimRef, - sourceBox)); + if (state == mv::fail_state::NO_FAIL) { + numTypeASource = + (double)(molLookRef.NumKindInBoxSwappable(kindIndexA[0], sourceBox)); + numTypeADest = + (double)(molLookRef.NumKindInBoxSwappable(kindIndexA[0], destBox)); + numTypeBSource = + (double)(molLookRef.NumKindInBoxSwappable(kindIndexB[0], sourceBox)); + numTypeBDest = + (double)(molLookRef.NumKindInBoxSwappable(kindIndexB[0], destBox)); + + // transferring type A from source to dest + for (uint n = 0; n < numInCavA; n++) { + newMolA.push_back( + cbmc::TrialMol(molRef.kinds[kindIndexA[n]], boxDimRef, destBox)); + oldMolA.push_back( + cbmc::TrialMol(molRef.kinds[kindIndexA[n]], boxDimRef, sourceBox)); } - for(uint n = 0; n < numInCavB; n++) { - //transferring type B from dest to source - newMolB.push_back(cbmc::TrialMol(molRef.kinds[kindIndexB[n]], boxDimRef, - sourceBox)); - oldMolB.push_back(cbmc::TrialMol(molRef.kinds[kindIndexB[n]], boxDimRef, - destBox)); + for (uint n = 0; n < numInCavB; n++) { + // transferring type B from dest to source + newMolB.push_back( + cbmc::TrialMol(molRef.kinds[kindIndexB[n]], boxDimRef, sourceBox)); + oldMolB.push_back( + cbmc::TrialMol(molRef.kinds[kindIndexB[n]], boxDimRef, destBox)); } - //set the old coordinate and new after proper wrap & unwrap - for(uint n = 0; n < numInCavA; n++) { + // set the old coordinate and new after proper wrap & unwrap + for (uint n = 0; n < numInCavA; n++) { XYZArray molA(pLenA[n]); coordCurrRef.CopyRange(molA, pStartA[n], 0, pLenA[n]); boxDimRef.UnwrapPBC(molA, sourceBox, comCurrRef.Get(molIndexA[n])); boxDimRef.WrapPBC(molA, destBox); oldMolA[n].SetCoords(coordCurrRef, pStartA[n]); - //set coordinate of moleA to newMolA, later it will shift to center + // set coordinate of moleA to newMolA, later it will shift to center newMolA[n].SetCoords(molA, 0); - //copy cavA matrix to slant the old trial of molA + // copy cavA matrix to slant the old trial of molA oldMolA[n].SetCavMatrix(cavA); } - for(uint n = 0; n < numInCavB; n++) { + for (uint n = 0; n < numInCavB; n++) { XYZArray molB(pLenB[n]); coordCurrRef.CopyRange(molB, pStartB[n], 0, pLenB[n]); boxDimRef.UnwrapPBC(molB, destBox, comCurrRef.Get(molIndexB[n])); boxDimRef.WrapPBC(molB, sourceBox); oldMolB[n].SetCoords(coordCurrRef, pStartB[n]); - //set coordinate of moleB to newMolB, later it will shift + // set coordinate of moleB to newMolB, later it will shift newMolB[n].SetCoords(molB, 0); - //copy cavA matrix to slant the new trial of molB + // copy cavA matrix to slant the new trial of molB newMolB[n].SetCavMatrix(cavA); } - for(uint n = 0; n < numInCavB; n++) { - //SetSeed(has cavity, COM is fixed, rotate around Backbone) - if(insertL) { - //Inserting Lmol from destBox to the center of cavity in sourceBox + for (uint n = 0; n < numInCavB; n++) { + // SetSeed(has cavity, COM is fixed, rotate around Backbone) + if (insertL) { + // Inserting Lmol from destBox to the center of cavity in sourceBox newMolB[n].SetSeed(center, cavity, true, true, true); // Set the Backbone of large molecule to be inserted newMolB[n].SetBackBone(largeBB); - //perform rotational trial move in destBox for L oldMol + // perform rotational trial move in destBox for L oldMol oldMolB[n].SetSeed(false, false, false); } else { - //Inserting S mol from destBox to the cavity in sourceBox + // Inserting S mol from destBox to the cavity in sourceBox newMolB[n].SetSeed(center, cavity, true, false, false); - //perform trial move in destBox for S oldMol + // perform trial move in destBox for S oldMol oldMolB[n].SetSeed(false, false, false); } } - for(uint n = 0; n < numInCavA; n++) { - if(insertL) { - //Inserting S mol from sourceBox to destBox + for (uint n = 0; n < numInCavA; n++) { + if (insertL) { + // Inserting S mol from sourceBox to destBox newMolA[n].SetSeed(false, false, false); ////perform trial move in cavity in sourceBox for S oldMol oldMolA[n].SetSeed(center, cavity, true, false, false); } else { - //Inserting L mol from sourceBox to destBox + // Inserting L mol from sourceBox to destBox newMolA[n].SetSeed(false, false, false); - //perform rotational trial move on COM for L oldMol + // perform rotational trial move on COM for L oldMol oldMolA[n].SetSeed(center, cavity, true, true, true); // Set the Backbone of large molecule to be deleted oldMolA[n].SetBackBone(largeBB); @@ -504,60 +507,79 @@ inline uint MoleculeExchange1::Prep(const double subDraw, const double movPerc) return state; } - -inline uint MoleculeExchange1::Transform() -{ +inline uint MoleculeExchange1::Transform() { GOMC_EVENT_START(1, GomcProfileEvent::TRANS_MEMC); - //Need to calculate Tc before transforming the molecules. + // Need to calculate Tc before transforming the molecules. CalcTc(); - //Calc Old energy and delete A from source - for(uint n = 0; n < numInCavA; n++) { + // Calc Old energy and delete A from source + for (uint n = 0; n < numInCavA; ++n) { cellList.RemoveMol(molIndexA[n], sourceBox, coordCurrRef); molRef.kinds[kindIndexA[n]].BuildIDOld(oldMolA[n], molIndexA[n]); - //Add bonded energy because we don't consider it in DCRotate.cpp - oldMolA[n].AddEnergy(calcEnRef.MoleculeIntra(oldMolA[n])); + // If we find overlap, we still need to move the molecules so we can + // reset things properly later, but we don't update the energy because + // we will reject the move + overlap |= oldMolA[n].HasOverlap(); + if (!overlap) { + // Add bonded energy because we don't consider it in DCRotate.cpp + oldMolA[n].AddEnergy(calcEnRef.MoleculeIntra(oldMolA[n])); + } } - //Calc old energy and delete B from destBox - for(uint n = 0; n < numInCavB; n++) { + // Calc old energy and delete B from destBox + for (uint n = 0; n < numInCavB; ++n) { cellList.RemoveMol(molIndexB[n], destBox, coordCurrRef); molRef.kinds[kindIndexB[n]].BuildIDOld(oldMolB[n], molIndexB[n]); - //Add bonded energy because we don't consider it in DCRotate.cpp - oldMolB[n].AddEnergy(calcEnRef.MoleculeIntra(oldMolB[n])); + // If we find overlap, we still need to move the molecules so we can + // reset things properly later, but we don't update the energy because + // we will reject the move + overlap |= oldMolB[n].HasOverlap(); + if (!overlap) { + // Add bonded energy because we don't consider it in DCRotate.cpp + oldMolB[n].AddEnergy(calcEnRef.MoleculeIntra(oldMolB[n])); + } } - //Insert A to destBox - for(uint n = 0; n < numInCavA; n++) { + // Insert A to destBox + for (uint n = 0; n < numInCavA; ++n) { molRef.kinds[kindIndexA[n]].BuildIDNew(newMolA[n], molIndexA[n]); ShiftMol(true, n, sourceBox, destBox); cellList.AddMol(molIndexA[n], destBox, coordCurrRef); - //Add bonded energy because we don't consider it in DCRotate.cpp - newMolA[n].AddEnergy(calcEnRef.MoleculeIntra(newMolA[n])); + // If we find overlap, we still need to move the molecules so we can + // reset things properly later, but we don't update the energy because + // we will reject the move overlap |= newMolA[n].HasOverlap(); + if (!overlap) { + // Add bonded energy because we don't consider it in DCRotate.cpp + newMolA[n].AddEnergy(calcEnRef.MoleculeIntra(newMolA[n])); + } } - //Insert B in sourceBox - for(uint n = 0; n < numInCavB; n++) { + // Insert B in sourceBox + for (uint n = 0; n < numInCavB; ++n) { molRef.kinds[kindIndexB[n]].BuildIDNew(newMolB[n], molIndexB[n]); ShiftMol(false, n, destBox, sourceBox); cellList.AddMol(molIndexB[n], sourceBox, coordCurrRef); - //Add bonded energy because we don't consider it in DCRotate.cpp - newMolB[n].AddEnergy(calcEnRef.MoleculeIntra(newMolB[n])); + // If we find overlap, we still need to move the molecules so we can + // reset things properly later, but we don't update the energy because + // we will reject the move overlap |= newMolB[n].HasOverlap(); + if (!overlap) { + // Add bonded energy because we don't consider it in DCRotate.cpp + newMolB[n].AddEnergy(calcEnRef.MoleculeIntra(newMolB[n])); + } } GOMC_EVENT_STOP(1, GomcProfileEvent::TRANS_MEMC); return mv::fail_state::NO_FAIL; } -inline void MoleculeExchange1::CalcTc() -{ +inline void MoleculeExchange1::CalcTc() { W_tc = 1.0; if (ffRef.useLRC) { double delTC = 0.0; for (uint b = 0; b < BOX_TOTAL; ++b) { - uint* kCount = new uint[molRef.kindsCount]; + uint *kCount = new uint[molRef.kindsCount]; for (uint k = 0; k < molRef.kindsCount; ++k) { kCount[k] = molLookRef.NumKindInBox(k, b); } @@ -570,15 +592,14 @@ inline void MoleculeExchange1::CalcTc() kCount[kindIndexB[0]] -= numInCavB; } tcNew[b].energy = calcEnRef.EnergyCorrection(b, kCount); - delTC += tcNew[b].energy - sysPotRef.boxEnergy[b].tc; + delTC += tcNew[b].energy - sysPotRef.boxEnergy[b].tailCorrection; delete[] kCount; } W_tc = exp(-1.0 * ffRef.beta * delTC); } } -inline void MoleculeExchange1::CalcEn() -{ +inline void MoleculeExchange1::CalcEn() { GOMC_EVENT_START(1, GomcProfileEvent::CALC_EN_MEMC); W_recip = 1.0; correct_oldA = 0.0, correct_newA = 0.0; @@ -587,70 +608,73 @@ inline void MoleculeExchange1::CalcEn() self_oldB = 0.0, self_newB = 0.0; recipDest = 0.0, recipSource = 0.0; - if(!overlap) { - for(uint n = 0; n < numInCavA; n++) { + if (!overlap) { + for (uint n = 0; n < numInCavA; n++) { correct_newA += calcEwald->SwapCorrection(newMolA[n]); correct_oldA += calcEwald->SwapCorrection(oldMolA[n]); self_newA += calcEwald->SwapSelf(newMolA[n]); self_oldA += calcEwald->SwapSelf(oldMolA[n]); } - recipDest = calcEwald->MolExchangeReciprocal(newMolA, oldMolB, molIndexA, molIndexB, true); + recipDest = calcEwald->MolExchangeReciprocal(newMolA, oldMolB, molIndexA, + molIndexB, true); - for(uint n = 0; n < numInCavB; n++) { + for (uint n = 0; n < numInCavB; n++) { correct_newB += calcEwald->SwapCorrection(newMolB[n]); correct_oldB += calcEwald->SwapCorrection(oldMolB[n]); self_newB += calcEwald->SwapSelf(newMolB[n]); self_oldB += calcEwald->SwapSelf(oldMolB[n]); } - recipSource = calcEwald->MolExchangeReciprocal(newMolB, oldMolA, molIndexB, molIndexA, true); - - //need to contribute the self and correction energy - W_recip = exp(-1.0 * ffRef.beta * (recipSource + recipDest + - correct_newA - correct_oldA + - correct_newB - correct_oldB + - self_newA - self_oldA + - self_newB - self_oldB)); + recipSource = calcEwald->MolExchangeReciprocal(newMolB, oldMolA, molIndexB, + molIndexA, true); + + // need to contribute the self and correction energy + W_recip = exp(-1.0 * ffRef.beta * + (recipSource + recipDest + correct_newA - correct_oldA + + correct_newB - correct_oldB + self_newA - self_oldA + + self_newB - self_oldB)); } GOMC_EVENT_STOP(1, GomcProfileEvent::CALC_EN_MEMC); } -inline double MoleculeExchange1::GetCoeff() const -{ +inline double MoleculeExchange1::GetCoeff() const { double volSource = boxDimRef.volume[sourceBox]; #if ENSEMBLE == GEMC double volDest = boxDimRef.volume[destBox]; - if(insertL) { - //kindA is the small molecule - double ratioF = num::Factorial(totMolInCav) / - (num::Factorial(totMolInCav - exchangeRatio) * - num:: Factorial(numTypeADest, exchangeRatio)); + if (insertL) { + // kindA is the small molecule + double ratioF = num::Factorial(totMolInCav) / + (num::Factorial(totMolInCav - exchangeRatio) * + num::Factorial(numTypeADest, exchangeRatio)); - double ratioV = (volSource / volDest) * pow(volDest / volCav, exchangeRatio); + double ratioV = + (volSource / volDest) * pow(volDest / volCav, exchangeRatio); - return ratioF * ratioV * numTypeBDest / (numTypeBSource + 1.0); + return ratioF * ratioV * numTypeBDest / (numTypeBSource + 1.0); } else { - //kindA is the big molecule - double ratioF = num::Factorial(totMolInCav) * - num::Factorial(numTypeBDest - exchangeRatio, exchangeRatio ) / - num::Factorial(totMolInCav + exchangeRatio); + // kindA is the big molecule + double ratioF = + num::Factorial(totMolInCav) * + num::Factorial(numTypeBDest - exchangeRatio, exchangeRatio) / + num::Factorial(totMolInCav + exchangeRatio); - double ratioV = (volDest / volSource) * pow(volCav / volDest, exchangeRatio); + double ratioV = + (volDest / volSource) * pow(volCav / volDest, exchangeRatio); - return ratioF * ratioV * numTypeASource / (numTypeADest + 1.0); + return ratioF * ratioV * numTypeASource / (numTypeADest + 1.0); } #elif ENSEMBLE == GCMC - if(ffRef.isFugacity) { + if (ffRef.isFugacity) { double delA = molRef.kinds[kindIndexA[0]].chemPot * numInCavA; double insB = molRef.kinds[kindIndexB[0]].chemPot * numInCavB; - if(insertL) { - //Insert Large molecule + if (insertL) { + // Insert Large molecule double ratioF = num::Factorial(totMolInCav) / num::Factorial(totMolInCav - exchangeRatio); double ratioV = volSource / pow(volCav, exchangeRatio); return (insB / delA) * ratioF * ratioV / (numTypeBSource + 1.0); } else { - //Delete Large Molecule + // Delete Large Molecule double ratioF = num::Factorial(totMolInCav) / num::Factorial(totMolInCav + exchangeRatio); @@ -660,7 +684,7 @@ inline double MoleculeExchange1::GetCoeff() const } else { double delA = (-BETA * molRef.kinds[kindIndexA[0]].chemPot * numInCavA); double insB = (BETA * molRef.kinds[kindIndexB[0]].chemPot * numInCavB); - if(insertL) { + if (insertL) { // Insert Large molecule double ratioF = num::Factorial(totMolInCav) / num::Factorial(totMolInCav - exchangeRatio); @@ -668,7 +692,7 @@ inline double MoleculeExchange1::GetCoeff() const double ratioV = volSource / pow(volCav, exchangeRatio); return exp(delA + insB) * ratioF * ratioV / (numTypeBSource + 1.0); } else { - //Delete Large molecule + // Delete Large molecule double ratioF = num::Factorial(totMolInCav) / num::Factorial(totMolInCav + exchangeRatio); @@ -680,16 +704,15 @@ inline double MoleculeExchange1::GetCoeff() const } inline void MoleculeExchange1::ShiftMol(const bool A, const uint n, - const uint from, const uint to) -{ - //MoleculeA - if(A) { - //Add type A to dest box + const uint from, const uint to) { + // MoleculeA + if (A) { + // Add type A to dest box newMolA[n].GetCoords().CopyRange(coordCurrRef, 0, pStartA[n], pLenA[n]); comCurrRef.SetNew(molIndexA[n], to); molLookRef.ShiftMolBox(molIndexA[n], from, to, kindIndexA[n]); } else { - //Add type B to source box + // Add type B to source box newMolB[n].GetCoords().CopyRange(coordCurrRef, 0, pStartB[n], pLenB[n]); comCurrRef.SetNew(molIndexB[n], to); molLookRef.ShiftMolBox(molIndexB[n], from, to, kindIndexB[n]); @@ -697,9 +720,8 @@ inline void MoleculeExchange1::ShiftMol(const bool A, const uint n, } inline void MoleculeExchange1::RecoverMol(const bool A, const uint n, - const uint from, const uint to) -{ - if(A) { + const uint from, const uint to) { + if (A) { XYZArray molA(pLenA[n]); oldMolA[n].GetCoords().CopyRange(molA, 0, 0, pLenA[n]); boxDimRef.WrapPBC(molA, to); @@ -718,98 +740,102 @@ inline void MoleculeExchange1::RecoverMol(const bool A, const uint n, } } -inline void MoleculeExchange1::Accept(const uint rejectState, const ulong step) -{ +inline void MoleculeExchange1::Accept(const uint rejectState, + const ulong step) { GOMC_EVENT_START(1, GomcProfileEvent::ACC_MEMC); - bool result; - - //If we didn't skip the move calculation - if(rejectState == mv::fail_state::NO_FAIL) { - double molTransCoeff = GetCoeff(); - double Wrat = W_tc * W_recip; - - for(uint n = 0; n < numInCavA; n++) { - Wrat *= newMolA[n].GetWeight() / oldMolA[n].GetWeight(); - } + bool result = !overlap; + + // If we didn't skip the move calculation + if (rejectState == mv::fail_state::NO_FAIL) { + // If there is no overlap then calculate if we should accept the move based + // on the coefficient and our random value + if (result) { + double molTransCoeff = GetCoeff(); + double Wrat = W_tc * W_recip; + + for (uint n = 0; n < numInCavA; n++) { + Wrat *= newMolA[n].GetWeight() / oldMolA[n].GetWeight(); + } - for(uint n = 0; n < numInCavB; n++) { - Wrat *= newMolB[n].GetWeight() / oldMolB[n].GetWeight(); - } + for (uint n = 0; n < numInCavB; n++) { + Wrat *= newMolB[n].GetWeight() / oldMolB[n].GetWeight(); + } - if(!overlap) { result = prng() < molTransCoeff * Wrat; - } else { - result = false; } - if(result) { - //Add tail corrections - sysPotRef.boxEnergy[sourceBox].tc = tcNew[sourceBox].energy; - sysPotRef.boxEnergy[destBox].tc = tcNew[destBox].energy; + if (result) { + // Add tail corrections + sysPotRef.boxEnergy[sourceBox].tailCorrection = tcNew[sourceBox].energy; + sysPotRef.boxEnergy[destBox].tailCorrection = tcNew[destBox].energy; - //Add rest of energy. - for(uint n = 0; n < numInCavB; n++) { + // Add rest of energy. + for (uint n = 0; n < numInCavB; n++) { sysPotRef.boxEnergy[sourceBox] += newMolB[n].GetEnergy(); sysPotRef.boxEnergy[destBox] -= oldMolB[n].GetEnergy(); } - for(uint n = 0; n < numInCavA; n++) { + for (uint n = 0; n < numInCavA; n++) { sysPotRef.boxEnergy[sourceBox] -= oldMolA[n].GetEnergy(); sysPotRef.boxEnergy[destBox] += newMolA[n].GetEnergy(); } - - //Add Reciprocal energy + // Add Reciprocal energy sysPotRef.boxEnergy[sourceBox].recip += recipSource; sysPotRef.boxEnergy[destBox].recip += recipDest; - //Add correction energy + // Add correction energy sysPotRef.boxEnergy[sourceBox].correction -= correct_oldA; sysPotRef.boxEnergy[sourceBox].correction += correct_newB; sysPotRef.boxEnergy[destBox].correction += correct_newA; sysPotRef.boxEnergy[destBox].correction -= correct_oldB; - //Add self energy + // Add self energy sysPotRef.boxEnergy[sourceBox].self -= self_oldA; sysPotRef.boxEnergy[sourceBox].self += self_newB; sysPotRef.boxEnergy[destBox].self += self_newA; sysPotRef.boxEnergy[destBox].self -= self_oldB; - calcEwald->UpdateRecip(sourceBox); - calcEwald->UpdateRecip(destBox); - //molA and molB already transferred to destBox and added to cellist - //Retotal + // If recip energy is unchanged, the SumI and SumR arrays are unchanged + if (recipSource != 0.0 || recipDest != 0.0) { + calcEwald->UpdateRecip(sourceBox); + calcEwald->UpdateRecip(destBox); + } + + // molA and molB already transferred to destBox and added to cellList + + // Recalculate total sysPotRef.Total(); // Update the velocity - for(uint n = 0; n < numInCavB; n++) { + for (uint n = 0; n < numInCavB; n++) { velocity.UpdateMolVelocity(molIndexB[n], sourceBox); } - for(uint n = 0; n < numInCavA; n++) { + for (uint n = 0; n < numInCavA; n++) { velocity.UpdateMolVelocity(molIndexA[n], destBox); } } else { - //transfer molA from destBox to source - for(uint n = 0; n < numInCavA; n++) { + // transfer molA from destBox to source + for (uint n = 0; n < numInCavA; n++) { cellList.RemoveMol(molIndexA[n], destBox, coordCurrRef); RecoverMol(true, n, destBox, sourceBox); cellList.AddMol(molIndexA[n], sourceBox, coordCurrRef); } - //transfer molB from sourceBox to dest - for(uint n = 0; n < numInCavB; n++) { + // transfer molB from sourceBox to dest + for (uint n = 0; n < numInCavB; n++) { cellList.RemoveMol(molIndexB[n], sourceBox, coordCurrRef); RecoverMol(false, n, sourceBox, destBox); cellList.AddMol(molIndexB[n], destBox, coordCurrRef); } } } else { - //else we didn't even try because we knew it would fail + // else we didn't even try because we knew it would fail result = false; } moveSetRef.Update(mv::MEMC, result, sourceBox); moveSetRef.Update(mv::MEMC, result, destBox); - //If we consider total acceptance of S->L and L->S + // If we consider total acceptance of S->L and L->S AcceptKind(result, kindS + kindL * molRef.GetKindsCount(), sourceBox); AcceptKind(result, kindS + kindL * molRef.GetKindsCount(), destBox); diff --git a/src/moves/MoleculeExchange2.h b/src/moves/MoleculeExchange2.h index 1e57b6970..c24ed85cd 100644 --- a/src/moves/MoleculeExchange2.h +++ b/src/moves/MoleculeExchange2.h @@ -1,18 +1,15 @@ -/******************************************************************************* -GPU OPTIMIZED MONTE CARLO (GOMC) 2.70 -Copyright (C) 2018 GOMC Group -A copy of the GNU General Public License can be found in the COPYRIGHT.txt -along with this program, also can be found at . -********************************************************************************/ +/****************************************************************************** +GPU OPTIMIZED MONTE CARLO (GOMC) Copyright (C) GOMC Group +A copy of the MIT License can be found in License.txt with this program or at +. +******************************************************************************/ #ifndef MOLECULEEXCHANGE2_H #define MOLECULEEXCHANGE2_H -#if ENSEMBLE==GCMC || ENSEMBLE==GEMC - -#include "TrialMol.h" +#if ENSEMBLE == GCMC || ENSEMBLE == GEMC #include "GeomLib.h" #include "MoleculeExchange1.h" -#include +#include "TrialMol.h" using std::vector; using namespace geom; @@ -24,21 +21,19 @@ using namespace geom; // Sub-Volume location and orientation is based on the COM and backbone of the // the small molecule. -class MoleculeExchange2 : public MoleculeExchange1 -{ +class MoleculeExchange2 : public MoleculeExchange1 { public: - - MoleculeExchange2(System &sys, StaticVals const& statV) : - MoleculeExchange1(sys, statV) - { - if(enableID) { + MoleculeExchange2(System &sys, StaticVals const &statV) + : MoleculeExchange1(sys, statV) { + if (enableID) { SetMEMC(statV); } } virtual uint Prep(const double subDraw, const double movPerc); // To relax the system in NE_MTMC move - virtual uint PrepNEMTMC(const uint box, const uint midx = 0, const uint kidx = 0) { + virtual uint PrepNEMTMC(const uint box, const uint midx = 0, + const uint kidx = 0) { return mv::fail_state::NO_FAIL; } virtual uint Transform(); @@ -46,35 +41,36 @@ class MoleculeExchange2 : public MoleculeExchange1 virtual void Accept(const uint earlyReject, const ulong step); protected: - virtual void AdjustExRatio(); - virtual void SetMEMC(StaticVals const& statV); + virtual void SetMEMC(StaticVals const &statV); virtual void SetExchangeData(); virtual uint PickMolInCav(); virtual uint ReplaceMolecule(); virtual double GetCoeff() const; int smallBB[2]; - //To store total sets of exchange pairs - vector< vector > smallBBVec; + // To store total sets of exchange pairs + vector> smallBBVec; }; -inline void MoleculeExchange2::SetMEMC(StaticVals const& statV) -{ - for(uint t = 0; t < exchangeRatioVec.size(); t++) { +inline void MoleculeExchange2::SetMEMC(StaticVals const &statV) { + for (uint t = 0; t < exchangeRatioVec.size(); t++) { smallBB[0] = smallBB[1] = -1; - for(uint i = 0; i < molRef.kinds[kindSVec[t]].NumAtoms(); i++) { - if(molRef.kinds[kindSVec[t]].atomNames[i] == statV.memcVal.smallBBAtom1[t]) { + for (uint i = 0; i < molRef.kinds[kindSVec[t]].NumAtoms(); i++) { + if (molRef.kinds[kindSVec[t]].atomNames[i] == + statV.memcVal.smallBBAtom1[t]) { smallBB[0] = i; } - if(molRef.kinds[kindSVec[t]].atomNames[i] == statV.memcVal.smallBBAtom2[t]) { + if (molRef.kinds[kindSVec[t]].atomNames[i] == + statV.memcVal.smallBBAtom2[t]) { smallBB[1] = i; } } - for(uint i = 0; i < 2; i++) { - if(smallBB[i] == -1) { - printf("Error: In ME-2 move, atom name %s or %s was not found in %s residue.\n", + for (uint i = 0; i < 2; i++) { + if (smallBB[i] == -1) { + printf("Error: In ME-2 move, atom name %s or %s was not found in %s " + "residue.\n", statV.memcVal.smallBBAtom1[t].c_str(), statV.memcVal.smallBBAtom2[t].c_str(), statV.memcVal.smallKind[t].c_str()); @@ -82,9 +78,10 @@ inline void MoleculeExchange2::SetMEMC(StaticVals const& statV) } } - if(molRef.kinds[kindSVec[t]].NumAtoms() > 1) { - if(smallBB[0] == smallBB[1]) { - printf("Error: In ME-2 move, atom names in small molecule backbone cannot be same!\n"); + if (molRef.kinds[kindSVec[t]].NumAtoms() > 1) { + if (smallBB[0] == smallBB[1]) { + printf("Error: In ME-2 move, atom names in small molecule backbone " + "cannot be same!\n"); exit(EXIT_FAILURE); } } @@ -93,24 +90,24 @@ inline void MoleculeExchange2::SetMEMC(StaticVals const& statV) } } -inline void MoleculeExchange2::AdjustExRatio() -{ - if(((counter + 1) % perAdjust) == 0) { +inline void MoleculeExchange2::AdjustExRatio() { + if (((counter + 1) % perAdjust) == 0) { int exMax = ceil((float)molInCavCount / (float)perAdjust); int exMin = 1; uint index = kindS + kindL * molRef.GetKindsCount(); - double currAccept = (double)(accepted[sourceBox][index]) / (double)(trial[sourceBox][index]); - if(std::abs(currAccept - lastAccept) >= 0.05 * currAccept) { - if(currAccept >= lastAccept) { + double currAccept = (double)(accepted[sourceBox][index]) / + (double)(trial[sourceBox][index]); + if (std::abs(currAccept - lastAccept) >= 0.05 * currAccept) { + if (currAccept >= lastAccept) { exchangeRatio += exDiff; } else { exDiff *= -1; exchangeRatio += exDiff; } lastAccept = currAccept; - if(exchangeRatio < exMin) + if (exchangeRatio < exMin) exchangeRatio = exMin; - if(exchangeRatio > exMax) + if (exchangeRatio > exMax) exchangeRatio = exMax; } molInCavCount = 0; @@ -118,9 +115,7 @@ inline void MoleculeExchange2::AdjustExRatio() } } - -inline void MoleculeExchange2::SetExchangeData() -{ +inline void MoleculeExchange2::SetExchangeData() { uint exType = prng.randIntExc(exchangeRatioVec.size()); kindS = kindSVec[exType]; kindL = kindLVec[exType]; @@ -131,57 +126,59 @@ inline void MoleculeExchange2::SetExchangeData() smallBB[1] = smallBBVec[exType][1]; } -inline uint MoleculeExchange2::PickMolInCav() -{ +inline uint MoleculeExchange2::PickMolInCav() { uint state = mv::fail_state::NO_FAIL; - //pick a random small kind in dense phase and use the COM as cavity center + // pick a random small kind in dense phase and use the COM as cavity center uint pickedS, pickedKS; state = prng.PickMol(kindS, pickedKS, pickedS, sourceBox); - if(state == mv::fail_state::NO_FAIL) { + if (state == mv::fail_state::NO_FAIL) { center = comCurrRef.Get(pickedS); - //If we want to orient the cavity with backbone of picked small mol - if(molRef.NumAtoms(kindS) == 1) { - SetBasis(cavA, prng.RandomUnitVect()); + // If we want to orient the cavity with backbone of picked small mol + if (molRef.NumAtoms(kindS) == 1) { + XYZ cavVect = prng.RandomUnitVect(); + SetBasis(cavA, cavVect); } else { uint start = molRef.MolStart(pickedS) + smallBB[0]; uint end = molRef.MolStart(pickedS) + smallBB[1]; - SetBasis(cavA, boxDimRef.MinImage(coordCurrRef.Difference(start, end), sourceBox)); + SetBasis(cavA, boxDimRef.MinImage(coordCurrRef.Difference(start, end), + sourceBox)); } - //Calculate inverse matrix for cav here Inv = transpose + // Calculate inverse matrix for cav here Inv = transpose TransposeMatrix(invCavA, cavA); - //Find the molecule kind 0 in the cavity - if((exchangeRatio == 1) || calcEnRef.FindMolInCavity(molInCav, center, - cavity, invCavA, sourceBox, kindS, exchangeRatio)) { - //Find the exchangeRatio number of molecules kind 0 in cavity + // Find the molecule kind 0 in the cavity + if ((exchangeRatio == 1) || + calcEnRef.FindMolInCavity(molInCav, center, cavity, invCavA, sourceBox, + kindS, exchangeRatio)) { + // Find the exchangeRatio number of molecules kind 0 in cavity numInCavA = exchangeRatio; - //add the random picked small molecule to the list. + // add the random picked small molecule to the list. molIndexA.push_back(pickedS); kindIndexA.push_back(pickedKS); - if(exchangeRatio == 1) { + if (exchangeRatio == 1) { totMolInCav = 1; } else { totMolInCav = molInCav[kindS].size(); - //delete the picked small molecule from list - for(uint s = 0; s < totMolInCav; s++) { - if(pickedS == molInCav[kindS][s]) + // delete the picked small molecule from list + for (uint s = 0; s < totMolInCav; s++) { + if (pickedS == molInCav[kindS][s]) molInCav[kindS].erase(molInCav[kindS].begin() + s); } } - for(uint n = 1; n < numInCavA; n++) { - //pick random exchangeRatio number of kindS in cavity + for (uint n = 1; n < numInCavA; n++) { + // pick random exchangeRatio number of kindS in cavity uint picked = prng.randIntExc(molInCav[kindS].size()); molIndexA.push_back(molInCav[kindS][picked]); kindIndexA.push_back(molRef.GetMolKind(molIndexA[n])); molInCav[kindS].erase(molInCav[kindS].begin() + picked); } - //pick a molecule from Large kind in destBox + // pick a molecule from Large kind in destBox numInCavB = 1; state = prng.PickMol(kindL, kindIndexB, molIndexB, numInCavB, destBox); } else { - //reject the move + // reject the move state = mv::fail_state::NO_MOL_OF_KIND_IN_BOX; } @@ -192,134 +189,137 @@ inline uint MoleculeExchange2::PickMolInCav() return state; } - -inline uint MoleculeExchange2::ReplaceMolecule() -{ +inline uint MoleculeExchange2::ReplaceMolecule() { uint state = mv::fail_state::NO_FAIL; numInCavA = 1; numInCavB = exchangeRatio; - //pick a random molecule of Large kind in dens box + // pick a random molecule of Large kind in dens box state = prng.PickMol(kindL, kindIndexA, molIndexA, numInCavA, sourceBox); - if(state == mv::fail_state::NO_FAIL) { - //Set the V1 to the backbone of the large molecule - if(molRef.NumAtoms(kindL) == 1) { - SetBasis(cavA, prng.RandomUnitVect()); + if (state == mv::fail_state::NO_FAIL) { + // Set the V1 to the backbone of the large molecule + if (molRef.NumAtoms(kindL) == 1) { + XYZ cavVect = prng.RandomUnitVect(); + SetBasis(cavA, cavVect); } else { uint start = molRef.MolStart(molIndexA[0]) + largeBB[0]; uint end = molRef.MolStart(molIndexA[0]) + largeBB[1]; - SetBasis(cavA, boxDimRef.MinImage(coordCurrRef.Difference(start, end), sourceBox)); + SetBasis(cavA, boxDimRef.MinImage(coordCurrRef.Difference(start, end), + sourceBox)); } - //Calculate inverse matrix for cav. Here Inv = Transpose + // Calculate inverse matrix for cav. Here Inv = Transpose TransposeMatrix(invCavA, cavA); - //Use to shift to the COM of new molecule + // Use to shift to the COM of new molecule center = comCurrRef.Get(molIndexA[0]); - if(exchangeRatio == 1) { + if (exchangeRatio == 1) { totMolInCav = 0; } else { - //find how many of KindS exist in this center + // find how many of KindS exist in this center calcEnRef.FindMolInCavity(molInCav, center, cavity, invCavA, sourceBox, kindS, exchangeRatio); totMolInCav = molInCav[kindS].size(); } - //pick exchangeRatio number of Small molecule from dest box + // pick exchangeRatio number of Small molecule from dest box state = prng.PickMol(kindS, kindIndexB, molIndexB, numInCavB, destBox); } return state; } - -inline uint MoleculeExchange2::Prep(const double subDraw, const double movPerc) -{ +inline uint MoleculeExchange2::Prep(const double subDraw, + const double movPerc) { GOMC_EVENT_START(1, GomcProfileEvent::PREP_MEMC); uint state = GetBoxPairAndMol(subDraw, movPerc); - if(state == mv::fail_state::NO_FAIL) { - numTypeASource = (double)(molLookRef.NumKindInBoxSwappable(kindIndexA[0], sourceBox)); - numTypeADest = (double)(molLookRef.NumKindInBoxSwappable(kindIndexA[0], destBox)); - numTypeBSource = (double)(molLookRef.NumKindInBoxSwappable(kindIndexB[0], sourceBox)); - numTypeBDest = (double)(molLookRef.NumKindInBoxSwappable(kindIndexB[0], destBox)); - //transferring type A from source to dest - for(uint n = 0; n < numInCavA; n++) { - newMolA.push_back(cbmc::TrialMol(molRef.kinds[kindIndexA[n]], boxDimRef, - destBox)); - oldMolA.push_back(cbmc::TrialMol(molRef.kinds[kindIndexA[n]], boxDimRef, - sourceBox)); + if (state == mv::fail_state::NO_FAIL) { + numTypeASource = + (double)(molLookRef.NumKindInBoxSwappable(kindIndexA[0], sourceBox)); + numTypeADest = + (double)(molLookRef.NumKindInBoxSwappable(kindIndexA[0], destBox)); + numTypeBSource = + (double)(molLookRef.NumKindInBoxSwappable(kindIndexB[0], sourceBox)); + numTypeBDest = + (double)(molLookRef.NumKindInBoxSwappable(kindIndexB[0], destBox)); + // transferring type A from source to dest + for (uint n = 0; n < numInCavA; n++) { + newMolA.push_back( + cbmc::TrialMol(molRef.kinds[kindIndexA[n]], boxDimRef, destBox)); + oldMolA.push_back( + cbmc::TrialMol(molRef.kinds[kindIndexA[n]], boxDimRef, sourceBox)); } - for(uint n = 0; n < numInCavB; n++) { - //transferring type B from dest to source - newMolB.push_back(cbmc::TrialMol(molRef.kinds[kindIndexB[n]], boxDimRef, - sourceBox)); - oldMolB.push_back(cbmc::TrialMol(molRef.kinds[kindIndexB[n]], boxDimRef, - destBox)); + for (uint n = 0; n < numInCavB; n++) { + // transferring type B from dest to source + newMolB.push_back( + cbmc::TrialMol(molRef.kinds[kindIndexB[n]], boxDimRef, sourceBox)); + oldMolB.push_back( + cbmc::TrialMol(molRef.kinds[kindIndexB[n]], boxDimRef, destBox)); } - //set the old coordinate and new after proper wrap & unwrap - for(uint n = 0; n < numInCavA; n++) { + // set the old coordinate and new after proper wrap & unwrap + for (uint n = 0; n < numInCavA; n++) { XYZArray molA(pLenA[n]); coordCurrRef.CopyRange(molA, pStartA[n], 0, pLenA[n]); boxDimRef.UnwrapPBC(molA, sourceBox, comCurrRef.Get(molIndexA[n])); boxDimRef.WrapPBC(molA, destBox); oldMolA[n].SetCoords(coordCurrRef, pStartA[n]); - //set coordinate of moleA to newMolA, later it will shift to center + // set coordinate of moleA to newMolA, later it will shift to center newMolA[n].SetCoords(molA, 0); - //copy cavA matrix to slant the old trial of molA + // copy cavA matrix to slant the old trial of molA oldMolA[n].SetCavMatrix(cavA); } - for(uint n = 0; n < numInCavB; n++) { + for (uint n = 0; n < numInCavB; n++) { XYZArray molB(pLenB[n]); coordCurrRef.CopyRange(molB, pStartB[n], 0, pLenB[n]); boxDimRef.UnwrapPBC(molB, destBox, comCurrRef.Get(molIndexB[n])); boxDimRef.WrapPBC(molB, sourceBox); oldMolB[n].SetCoords(coordCurrRef, pStartB[n]); - //set coordinate of moleB to newMolB, later it will shift + // set coordinate of moleB to newMolB, later it will shift newMolB[n].SetCoords(molB, 0); - //copy cavA matrix to slant the new trial of molB + // copy cavA matrix to slant the new trial of molB newMolB[n].SetCavMatrix(cavA); } - for(uint n = 0; n < numInCavB; n++) { - //SetSeed(has cavity, COM is fixed, rotate around Backbone) - if(insertL) { - //Inserting Lmol from destBox to the center of cavity in sourceBox + for (uint n = 0; n < numInCavB; n++) { + // SetSeed(has cavity, COM is fixed, rotate around Backbone) + if (insertL) { + // Inserting Lmol from destBox to the center of cavity in sourceBox newMolB[n].SetSeed(center, cavity, true, true, true); // Set the Backbone of large molecule to be inserted newMolB[n].SetBackBone(largeBB); - //perform rotational trial move in destBox for L oldMol + // perform rotational trial move in destBox for L oldMol oldMolB[n].SetSeed(false, false, false); } else { - if(n == 0) { - //Inserting Small from destBox to the center of cavity in sourceBox + if (n == 0) { + // Inserting Small from destBox to the center of cavity in sourceBox newMolB[n].SetSeed(center, cavity, true, true, true); // Set the Backbone of small molecule to be inserted newMolB[n].SetBackBone(smallBB); } else { - //Inserting S mol from destBox to the cavity in sourceBox + // Inserting S mol from destBox to the cavity in sourceBox newMolB[n].SetSeed(center, cavity, true, false, false); } - //perform trial move in destBox for S oldMol + // perform trial move in destBox for S oldMol oldMolB[n].SetSeed(false, false, false); } } - for(uint n = 0; n < numInCavA; n++) { - if(insertL) { - //Inserting S mol from sourceBox to destBox + for (uint n = 0; n < numInCavA; n++) { + if (insertL) { + // Inserting S mol from sourceBox to destBox newMolA[n].SetSeed(false, false, false); - if(n == 0) { - //perform trial move in cavity with fix COM for S oldMol + if (n == 0) { + // perform trial move in cavity with fix COM for S oldMol oldMolA[n].SetSeed(center, cavity, true, true, true); // Set the Backbone of small molecule to be deleted oldMolA[n].SetBackBone(smallBB); } else { - //perform trial move in cavity in sourceBox for S oldMol + // perform trial move in cavity in sourceBox for S oldMol oldMolA[n].SetSeed(center, cavity, true, false, false); } } else { - //Inserting L mol from sourceBox to destBox + // Inserting L mol from sourceBox to destBox newMolA[n].SetSeed(false, false, false); - //perform rotational trial move on COM for L oldMol + // perform rotational trial move on COM for L oldMol oldMolA[n].SetSeed(center, cavity, true, true, true); // Set the Backbone of large molecule to be deleted oldMolA[n].SetBackBone(largeBB); @@ -331,74 +331,96 @@ inline uint MoleculeExchange2::Prep(const double subDraw, const double movPerc) return state; } - -inline uint MoleculeExchange2::Transform() -{ +inline uint MoleculeExchange2::Transform() { GOMC_EVENT_START(1, GomcProfileEvent::TRANS_MEMC); CalcTc(); - //Calc Old energy and delete A from source - if(insertL) { - //Remove the fixed COM small mol at the end because we insert it at first - for(uint n = numInCavA; n > 0; n--) { + // Calc Old energy and delete A from source + if (insertL) { + // Remove the fixed COM small mol at the end because we insert it at first + for (uint n = numInCavA; n > 0; --n) { cellList.RemoveMol(molIndexA[n - 1], sourceBox, coordCurrRef); - molRef.kinds[kindIndexA[n - 1]].BuildIDOld(oldMolA[n - 1], molIndexA[n - 1]); - //Add bonded energy because we don't consider it in DCRotate.cpp - oldMolA[n - 1].AddEnergy(calcEnRef.MoleculeIntra(oldMolA[n - 1])); + molRef.kinds[kindIndexA[n - 1]].BuildIDOld(oldMolA[n - 1], + molIndexA[n - 1]); + // If we find overlap, we still need to move the molecules so we can + // reset things properly later, but we don't update the energy because + // we will reject the move + overlap |= oldMolA[n - 1].HasOverlap(); + if (!overlap) { + // Add bonded energy because we don't consider it in DCRotate.cpp + oldMolA[n - 1].AddEnergy(calcEnRef.MoleculeIntra(oldMolA[n - 1])); + } } } else { - for(uint n = 0; n < numInCavA; n++) { + for (uint n = 0; n < numInCavA; ++n) { cellList.RemoveMol(molIndexA[n], sourceBox, coordCurrRef); molRef.kinds[kindIndexA[n]].BuildIDOld(oldMolA[n], molIndexA[n]); - //Add bonded energy because we don't consider it in DCRotate.cpp - oldMolA[n].AddEnergy(calcEnRef.MoleculeIntra(oldMolA[n])); + // If we find overlap, we still need to move the molecules so we can + // reset things properly later, but we don't update the energy because + // we will reject the move + overlap |= oldMolA[n].HasOverlap(); + if (!overlap) { + // Add bonded energy because we don't consider it in DCRotate.cpp + oldMolA[n].AddEnergy(calcEnRef.MoleculeIntra(oldMolA[n])); + } } } - //Calc old energy and delete B from destBox - for(uint n = 0; n < numInCavB; n++) { + // Calc old energy and delete B from destBox + for (uint n = 0; n < numInCavB; ++n) { cellList.RemoveMol(molIndexB[n], destBox, coordCurrRef); molRef.kinds[kindIndexB[n]].BuildIDOld(oldMolB[n], molIndexB[n]); - //Add bonded energy because we don't consider it in DCRotate.cpp - oldMolB[n].AddEnergy(calcEnRef.MoleculeIntra(oldMolB[n])); + // If we find overlap, we still need to move the molecules so we can + // reset things properly later, but we don't update the energy because + // we will reject the move + overlap |= oldMolB[n].HasOverlap(); + if (!overlap) { + // Add bonded energy because we don't consider it in DCRotate.cpp + oldMolB[n].AddEnergy(calcEnRef.MoleculeIntra(oldMolB[n])); + } } - //Insert A to destBox - for(uint n = 0; n < numInCavA; n++) { + // Insert A to destBox + for (uint n = 0; n < numInCavA; ++n) { molRef.kinds[kindIndexA[n]].BuildIDNew(newMolA[n], molIndexA[n]); ShiftMol(true, n, sourceBox, destBox); cellList.AddMol(molIndexA[n], destBox, coordCurrRef); - //Add bonded energy because we don't consider it in DCRotate.cpp - newMolA[n].AddEnergy(calcEnRef.MoleculeIntra(newMolA[n])); + // If we find overlap, we still need to move the molecules so we can + // reset things properly later, but we don't update the energy because + // we will reject the move overlap |= newMolA[n].HasOverlap(); + if (!overlap) { + // Add bonded energy because we don't consider it in DCRotate.cpp + newMolA[n].AddEnergy(calcEnRef.MoleculeIntra(newMolA[n])); + } } - //Insert B in sourceBox - for(uint n = 0; n < numInCavB; n++) { + // Insert B in sourceBox + for (uint n = 0; n < numInCavB; ++n) { molRef.kinds[kindIndexB[n]].BuildIDNew(newMolB[n], molIndexB[n]); ShiftMol(false, n, destBox, sourceBox); cellList.AddMol(molIndexB[n], sourceBox, coordCurrRef); - //Add bonded energy because we don't consider it in DCRotate.cpp - newMolB[n].AddEnergy(calcEnRef.MoleculeIntra(newMolB[n])); + // If we find overlap, we still need to move the molecules so we can + // reset things properly later, but we don't update the energy because + // we will reject the move overlap |= newMolB[n].HasOverlap(); + if (!overlap) { + // Add bonded energy because we don't consider it in DCRotate.cpp + newMolB[n].AddEnergy(calcEnRef.MoleculeIntra(newMolB[n])); + } } GOMC_EVENT_STOP(1, GomcProfileEvent::TRANS_MEMC); return mv::fail_state::NO_FAIL; } +inline void MoleculeExchange2::CalcEn() { MoleculeExchange1::CalcEn(); } -inline void MoleculeExchange2::CalcEn() -{ - MoleculeExchange1::CalcEn(); -} - -inline double MoleculeExchange2::GetCoeff() const -{ +inline double MoleculeExchange2::GetCoeff() const { #if ENSEMBLE == GEMC double volDest = boxDimRef.volume[destBox]; - if(insertL) { - //kindA is the small molecule + if (insertL) { + // kindA is the small molecule double ratioF = num::Factorial(totMolInCav - 1) / (num::Factorial(totMolInCav - exchangeRatio) * num::Factorial(numTypeADest, exchangeRatio)); @@ -406,54 +428,57 @@ inline double MoleculeExchange2::GetCoeff() const double ratioM = numTypeASource * numTypeBDest / (numTypeBSource + 1.0); return ratioF * ratioV * ratioM; } else { - //kindA is the big molecule - double ratioF = num::Factorial(totMolInCav) * - num::Factorial(numTypeBDest - exchangeRatio, exchangeRatio) / - num::Factorial(totMolInCav + exchangeRatio - 1); + // kindA is the big molecule + double ratioF = + num::Factorial(totMolInCav) * + num::Factorial(numTypeBDest - exchangeRatio, exchangeRatio) / + num::Factorial(totMolInCav + exchangeRatio - 1); double ratioV = pow(volCav / volDest, exchangeRatio - 1); double ratioM = numTypeASource / ((numTypeADest + 1.0) * (numTypeBSource + exchangeRatio)); return ratioF * ratioV * ratioM; } #elif ENSEMBLE == GCMC - if(ffRef.isFugacity) { + if (ffRef.isFugacity) { double delA = molRef.kinds[kindIndexA[0]].chemPot * numInCavA; double insB = molRef.kinds[kindIndexB[0]].chemPot * numInCavB; - if(insertL) { - //Insert Large molecule + if (insertL) { + // Insert Large molecule double ratioF = num::Factorial(totMolInCav - 1) / num::Factorial(totMolInCav - exchangeRatio); double ratioM = numTypeASource / (numTypeBSource + 1.0); return (insB / delA) * ratioF * ratioM / pow(volCav, exchangeRatio - 1); } else { - //Delete Large Molecule + // Delete Large Molecule double ratioF = num::Factorial(totMolInCav) / num::Factorial(totMolInCav + exchangeRatio - 1); - double ratioM = numTypeASource / (numTypeBSource + exchangeRatio); + double ratioM = numTypeASource / (numTypeBSource + exchangeRatio); return (insB / delA) * ratioF * ratioM * pow(volCav, exchangeRatio - 1); } } else { double delA = (-BETA * molRef.kinds[kindIndexA[0]].chemPot * numInCavA); double insB = (BETA * molRef.kinds[kindIndexB[0]].chemPot * numInCavB); - if(insertL) { - //Insert Large molecule + if (insertL) { + // Insert Large molecule double ratioF = num::Factorial(totMolInCav - 1) / num::Factorial(totMolInCav - exchangeRatio); - double ratioM = numTypeASource / (numTypeBSource + 1.0); - return exp(delA + insB) * ratioF * ratioM / pow(volCav, exchangeRatio - 1); + double ratioM = numTypeASource / (numTypeBSource + 1.0); + return exp(delA + insB) * ratioF * ratioM / + pow(volCav, exchangeRatio - 1); } else { - //Delete Large Molecule + // Delete Large Molecule double ratioF = num::Factorial(totMolInCav) / num::Factorial(totMolInCav + exchangeRatio - 1); double ratioM = numTypeASource / (numTypeBSource + exchangeRatio); - return exp(delA + insB) * ratioF * ratioM * pow(volCav, exchangeRatio - 1); + return exp(delA + insB) * ratioF * ratioM * + pow(volCav, exchangeRatio - 1); } } #endif } -inline void MoleculeExchange2::Accept(const uint rejectState, const ulong step) -{ +inline void MoleculeExchange2::Accept(const uint rejectState, + const ulong step) { MoleculeExchange1::Accept(rejectState, step); } diff --git a/src/moves/MoleculeExchange2Liq.h b/src/moves/MoleculeExchange2Liq.h new file mode 100644 index 000000000..de5a0963d --- /dev/null +++ b/src/moves/MoleculeExchange2Liq.h @@ -0,0 +1,709 @@ +/****************************************************************************** +GPU OPTIMIZED MONTE CARLO (GOMC) Copyright (C) GOMC Group +A copy of the MIT License can be found in License.txt with this program or at +. +******************************************************************************/ +#ifndef MOLECULEEXCHANGE2LIQ_H +#define MOLECULEEXCHANGE2LIQ_H + +#if ENSEMBLE == GCMC || ENSEMBLE == GEMC + +#include "GeomLib.h" +#include "MoleculeExchange1.h" +#include "TrialMol.h" +#include + +using std::vector; +using namespace geom; + +// MEMC-2-Liq Move: +// +// Swapping one Large molecule with one or more small molecules and vice versa. +// Sub-Volume location and orientation is based on the COM and backbone of the +// the small and large molecule. We always pick small molecule from sourceBox +// and Large from destBox to swap, and insert in the cavity left behind by small +// or large molecule kind The acceptance criteria for GCMC simulation is similar +// to MEMC-2, but the GEMC simulation has different acceptance criteria + +class MoleculeExchange2Liq : public MoleculeExchange1 { +public: + MoleculeExchange2Liq(System &sys, StaticVals const &statV) + : MoleculeExchange1(sys, statV) { + if (enableID) { + SetMEMC(statV); + } + for (int b = 0; b < BOX_TOTAL; ++b) { + cavityMatrix[b].Init(3); + invCavityMatrix[b].Init(3); + } + } + + virtual uint Prep(const double subDraw, const double movPerc); + // To relax the system in NE_MTMC move + virtual uint PrepNEMTMC(const uint box, const uint midx = 0, + const uint kidx = 0) { + return mv::fail_state::NO_FAIL; + } + virtual uint Transform(); + virtual void CalcEn(); + virtual void Accept(const uint earlyReject, const ulong step); + +protected: + virtual void SetMEMC(StaticVals const &statV); + virtual void SetExchangeData(); + virtual uint PickMolInCav(); + virtual double GetCoeff() const; + + uint SetBoxMolKind(const double subDraw, const double movPerc); + void ShiftMol(uint box, const uint n, const uint from, const uint to); + void RecoverMol(uint box, const uint n, const uint from, const uint to); + int smallBB[2]; + + vector pStart[BOX_TOTAL], pLen[BOX_TOTAL]; + vector molIndex[BOX_TOTAL], kindIndex[BOX_TOTAL]; + vector oldMol[BOX_TOTAL], newMol[BOX_TOTAL]; + // To keep track of small molecules in cavity in each box + uint numMolInCavity[BOX_TOTAL], totalMolInCavity[BOX_TOTAL]; + // To store total sets of exchange pairs + vector> smallBBVec; + vector> moleculeIndexInCavity[BOX_TOTAL]; + XYZ cavityCenter[BOX_TOTAL]; + XYZArray cavityMatrix[BOX_TOTAL], invCavityMatrix[BOX_TOTAL]; +}; + +inline void MoleculeExchange2Liq::SetMEMC(StaticVals const &statV) { + for (uint t = 0; t < exchangeRatioVec.size(); t++) { + smallBB[0] = smallBB[1] = -1; + for (uint i = 0; i < molRef.kinds[kindSVec[t]].NumAtoms(); i++) { + if (molRef.kinds[kindSVec[t]].atomNames[i] == + statV.memcVal.smallBBAtom1[t]) { + smallBB[0] = i; + } + if (molRef.kinds[kindSVec[t]].atomNames[i] == + statV.memcVal.smallBBAtom2[t]) { + smallBB[1] = i; + } + } + + for (uint i = 0; i < 2; i++) { + if (smallBB[i] == -1) { + printf("Error: In ME-2-Liq move, atom name %s or %s was not found in " + "%s residue.\n", + statV.memcVal.smallBBAtom1[t].c_str(), + statV.memcVal.smallBBAtom2[t].c_str(), + statV.memcVal.smallKind[t].c_str()); + exit(EXIT_FAILURE); + } + } + + if (molRef.kinds[kindSVec[t]].NumAtoms() > 1) { + if (smallBB[0] == smallBB[1]) { + printf("Error: In ME-2-Liq move, atom names in small molecule backbone " + "cannot be same!\n"); + exit(EXIT_FAILURE); + } + } + vector temp(smallBB, smallBB + 2); + smallBBVec.push_back(temp); + } +} + +inline uint MoleculeExchange2Liq::SetBoxMolKind(const double subDraw, + const double movPerc) { + uint state = mv::fail_state::NO_FAIL; + overlap = false; + // pick a random source and dest Box. We always replace Large kind in + // dest box with small kind in source box + prng.PickBoxPair(sourceBox, destBox, subDraw, movPerc); + // pick one of the exchange type + SetExchangeData(); + + // adjust exchange rate based on number of small kind in cavity + // AdjustExRatio(); + + for (uint b = 0; b < BOX_TOTAL; ++b) { + molIndex[b].clear(); + kindIndex[b].clear(); + oldMol[b].clear(); + newMol[b].clear(); + } + + // Pick molecules of kind S and L in each box, setup the cavity matrix + state = PickMolInCav(); + + if (state == mv::fail_state::NO_FAIL) { + for (uint b = 0; b < BOX_TOTAL; ++b) { + pStart[b].clear(); + pLen[b].clear(); + pStart[b].resize(numMolInCavity[b]); + pLen[b].resize(numMolInCavity[b]); + + for (uint n = 0; n < numMolInCavity[b]; n++) { + pStart[b][n] = pLen[b][n] = 0; + molRef.GetRangeStartLength(pStart[b][n], pLen[b][n], molIndex[b][n]); + } + } + } + + return state; +} + +inline void MoleculeExchange2Liq::SetExchangeData() { + uint exType = prng.randIntExc(exchangeRatioVec.size()); + kindS = kindSVec[exType]; + kindL = kindLVec[exType]; + exchangeRatio = exchangeRatioVec[exType]; + largeBB[0] = largeBBVec[exType][0]; + largeBB[1] = largeBBVec[exType][1]; + smallBB[0] = smallBBVec[exType][0]; + smallBB[1] = smallBBVec[exType][1]; +} + +inline uint MoleculeExchange2Liq::PickMolInCav() { + uint state = mv::fail_state::NO_FAIL; + // Exchange N_ex small molecule with one large kind + numMolInCavity[sourceBox] = exchangeRatio; + numMolInCavity[destBox] = 1; + // pick a random small kind in source box and use the COM as cavity center + uint pickedS, pickedKS; + state = prng.PickMol(kindS, pickedKS, pickedS, sourceBox); + if (state == mv::fail_state::NO_FAIL) { + cavityCenter[sourceBox] = comCurrRef.Get(pickedS); + if (molRef.NumAtoms(kindS) == 1) { + // with single site molecules, we cannot define the backbone, therefore + // use random orientation + SetBasis(cavityMatrix[sourceBox], prng.RandomUnitVect()); + } else { + // Orient the cavity with backbone of picked small molecule + uint start = molRef.MolStart(pickedS) + smallBB[0]; + uint end = molRef.MolStart(pickedS) + smallBB[1]; + SetBasis( + cavityMatrix[sourceBox], + boxDimRef.MinImage(coordCurrRef.Difference(start, end), sourceBox)); + } + // Calculate inverse matrix for cav here Inv = transpose + TransposeMatrix(invCavityMatrix[sourceBox], cavityMatrix[sourceBox]); + + // Find all the molecule small kind in the cavity of sourceBox. Returns + // False if we cannot find exchangeRatio of small molecule in source box + if ((exchangeRatio == 1) || + calcEnRef.FindMolInCavity( + moleculeIndexInCavity[sourceBox], cavityCenter[sourceBox], cavity, + invCavityMatrix[sourceBox], sourceBox, kindS, exchangeRatio)) { + // Find the exchangeRatio number of small molecules kind in cavity + // add the random picked small molecule to the list. + molIndex[sourceBox].push_back(pickedS); + kindIndex[sourceBox].push_back(kindS); + if (exchangeRatio == 1) { + totalMolInCavity[sourceBox] = 1; + } else { + totalMolInCavity[sourceBox] = + moleculeIndexInCavity[sourceBox][kindS].size(); + // delete the picked small molecule from list + for (uint s = 0; s < totalMolInCavity[sourceBox]; s++) { + if (pickedS == moleculeIndexInCavity[sourceBox][kindS][s]) + moleculeIndexInCavity[sourceBox][kindS].erase( + moleculeIndexInCavity[sourceBox][kindS].begin() + s); + } + } + + for (uint n = 1; n < numMolInCavity[sourceBox]; n++) { + // pick random exchangeRatio number of kindS in cavity + uint picked = + prng.randIntExc(moleculeIndexInCavity[sourceBox][kindS].size()); + molIndex[sourceBox].push_back( + moleculeIndexInCavity[sourceBox][kindS][picked]); + kindIndex[sourceBox].push_back( + molRef.GetMolKind(molIndex[sourceBox][n])); + moleculeIndexInCavity[sourceBox][kindS].erase( + moleculeIndexInCavity[sourceBox][kindS].begin() + picked); + } + + // pick a Large molecule kind from destBox + uint pickedL, pickedKL; + state = prng.PickMol(kindL, pickedKL, pickedL, destBox); + // Now set up the cavity for large molecule in destBox + if (state == mv::fail_state::NO_FAIL) { + molIndex[destBox].push_back(pickedL); + kindIndex[destBox].push_back(kindL); + // Find the center of large molecule in destbox + cavityCenter[destBox] = comCurrRef.Get(pickedL); + // If we want to orient the cavity with backbone of picked large mol + if (molRef.NumAtoms(kindL) == 1) { + // with single site molecules, we cannot define the backbone, + // therefore use random orientation + SetBasis(cavityMatrix[destBox], prng.RandomUnitVect()); + } else { + // Orient the cavity with backbone of picked large molecule kind + uint start = molRef.MolStart(pickedL) + largeBB[0]; + uint end = molRef.MolStart(pickedL) + largeBB[1]; + SetBasis( + cavityMatrix[destBox], + boxDimRef.MinImage(coordCurrRef.Difference(start, end), destBox)); + } + // Calculate inverse matrix for cav here Inv = transpose + TransposeMatrix(invCavityMatrix[destBox], cavityMatrix[destBox]); + + if (exchangeRatio == 1) { + totalMolInCavity[destBox] = 0; + } else { + // find how many of KindS exist in the cavity of destBox + calcEnRef.FindMolInCavity( + moleculeIndexInCavity[destBox], cavityCenter[destBox], cavity, + invCavityMatrix[destBox], destBox, kindS, exchangeRatio); + totalMolInCavity[destBox] = + moleculeIndexInCavity[destBox][kindS].size(); + } + } + } else { + // reject the move + state = mv::fail_state::NO_MOL_OF_KIND_IN_BOX; + } + } + + return state; +} + +inline uint MoleculeExchange2Liq::Prep(const double subDraw, + const double movPerc) { + GOMC_EVENT_START(1, GomcProfileEvent::PREP_MEMC); + uint state = SetBoxMolKind(subDraw, movPerc); + if (state == mv::fail_state::NO_FAIL) { + numTypeASource = (double)(molLookRef.NumKindInBoxSwappable( + kindIndex[sourceBox][0], sourceBox)); // small kind in sourceBox + numTypeADest = (double)(molLookRef.NumKindInBoxSwappable( + kindIndex[sourceBox][0], destBox)); // small kind in destBox + numTypeBSource = (double)(molLookRef.NumKindInBoxSwappable( + kindIndex[destBox][0], sourceBox)); // large kind in source box + numTypeBDest = (double)(molLookRef.NumKindInBoxSwappable( + kindIndex[destBox][0], destBox)); // large kind in destBox + + // transferring small kind from sourceBox to destBox + for (uint n = 0; n < numMolInCavity[sourceBox]; n++) { + newMol[sourceBox].push_back(cbmc::TrialMol( + molRef.kinds[kindIndex[sourceBox][n]], boxDimRef, destBox)); + oldMol[sourceBox].push_back(cbmc::TrialMol( + molRef.kinds[kindIndex[sourceBox][n]], boxDimRef, sourceBox)); + } + + // transferring large kind from destBox to sourceBox + for (uint n = 0; n < numMolInCavity[destBox]; n++) { + newMol[destBox].push_back(cbmc::TrialMol( + molRef.kinds[kindIndex[destBox][n]], boxDimRef, sourceBox)); + oldMol[destBox].push_back(cbmc::TrialMol( + molRef.kinds[kindIndex[destBox][n]], boxDimRef, destBox)); + } + + // set the oldMol and newMol coordinate for small kind, after proper wrap & + // unwrap + for (uint n = 0; n < numMolInCavity[sourceBox]; n++) { + XYZArray mol(pLen[sourceBox][n]); + coordCurrRef.CopyRange(mol, pStart[sourceBox][n], 0, pLen[sourceBox][n]); + boxDimRef.UnwrapPBC(mol, sourceBox, + comCurrRef.Get(molIndex[sourceBox][n])); + boxDimRef.WrapPBC(mol, destBox); + oldMol[sourceBox][n].SetCoords(coordCurrRef, pStart[sourceBox][n]); + // set coordinate of oldMol to newMol for small kind, later it will shift + // to cavityCenter + newMol[sourceBox][n].SetCoords(mol, 0); + // copy cavityMatrix of small kind in sourceBox for the old trial + oldMol[sourceBox][n].SetCavMatrix(cavityMatrix[sourceBox]); + // copy cavityMatrix of large kind in dest for the new trial + newMol[sourceBox][n].SetCavMatrix(cavityMatrix[destBox]); + } + + // set the oldMol and newMol coordinate for large kind, after proper wrap & + // unwrap + for (uint n = 0; n < numMolInCavity[destBox]; n++) { + XYZArray mol(pLen[destBox][n]); + coordCurrRef.CopyRange(mol, pStart[destBox][n], 0, pLen[destBox][n]); + boxDimRef.UnwrapPBC(mol, destBox, comCurrRef.Get(molIndex[destBox][n])); + boxDimRef.WrapPBC(mol, sourceBox); + oldMol[destBox][n].SetCoords(coordCurrRef, pStart[destBox][n]); + // set coordinate of oldMol to newMol for large kind, later it will shift + // to cavityCenter + newMol[destBox][n].SetCoords(mol, 0); + // copy cavityMatrix of large kind in destBox for the old trial + oldMol[destBox][n].SetCavMatrix(cavityMatrix[destBox]); + // copy cavityMatrix of small kind in source for the new trial + newMol[destBox][n].SetCavMatrix(cavityMatrix[sourceBox]); + } + + // set cavity center and dimension for large kind + for (uint n = 0; n < numMolInCavity[destBox]; n++) { + // SetSeed(x, x, has cavity, COM is fixed, rotate around Backbone) + + // Inserting Large kind from destBox to the cavity in sourceBox + newMol[destBox][n].SetSeed(cavityCenter[sourceBox], cavity, true, true, + true); + // Set the Backbone of large molecule to be inserted + newMol[destBox][n].SetBackBone(largeBB); + // perform rotational trial move around backbone for large kind in destBox + oldMol[destBox][n].SetSeed(cavityCenter[destBox], cavity, true, true, + true); + // Set the Backbone of large molecule to perform rotational trial around + // it + oldMol[destBox][n].SetBackBone(largeBB); + } + + // set cavity center and dimension for small large kind + for (uint n = 0; n < numMolInCavity[sourceBox]; n++) { + // SetSeed(x, x, has cavity, COM is fixed, rotate around Backbone) + + if (n == 0) { + // Inserting Small kind from source to the cavity in destBox + newMol[sourceBox][n].SetSeed(cavityCenter[destBox], cavity, true, true, + true); + // Set the Backbone of small molecule to be inserted + newMol[sourceBox][n].SetBackBone(smallBB); + // Perform rotational trial move around backbone for small kind in + // sourceBox + oldMol[sourceBox][n].SetSeed(cavityCenter[sourceBox], cavity, true, + true, true); + // Set the Backbone of small molecule to perform rotational trial around + // it + oldMol[sourceBox][n].SetBackBone(smallBB); + } else { + // Inserting Small kind from sourceBox to the cavity in destBox + newMol[sourceBox][n].SetSeed(cavityCenter[destBox], cavity, true, false, + false); + // Perform trial move for small kind in cavity in sourceBox + oldMol[sourceBox][n].SetSeed(cavityCenter[sourceBox], cavity, true, + false, false); + } + } + } + + GOMC_EVENT_STOP(1, GomcProfileEvent::PREP_MEMC); + return state; +} + +inline uint MoleculeExchange2Liq::Transform() { + GOMC_EVENT_START(1, GomcProfileEvent::TRANS_MEMC); + + // Calculate tail correction + W_tc = 1.0; + if (ffRef.useLRC) { + double delTC = 0.0; + for (uint b = 0; b < BOX_TOTAL; ++b) { + uint *kCount = new uint[molRef.kindsCount]; + for (uint k = 0; k < molRef.kindsCount; ++k) { + kCount[k] = molLookRef.NumKindInBox(k, b); + } + + // Moving small kind from sourceBox to destBox + // Moving large kind from destBox to sourceBox + if (b == sourceBox) { + kCount[kindIndex[sourceBox][0]] -= numMolInCavity[sourceBox]; + kCount[kindIndex[destBox][0]] += numMolInCavity[destBox]; + } else if (b == destBox) { + kCount[kindIndex[sourceBox][0]] += numMolInCavity[sourceBox]; + kCount[kindIndex[destBox][0]] -= numMolInCavity[destBox]; + } + tcNew[b].energy = calcEnRef.EnergyCorrection(b, kCount); + delTC += tcNew[b].energy - sysPotRef.boxEnergy[b].tailCorrection; + delete[] kCount; + } + W_tc = std::exp(-ffRef.beta * delTC); + } + + // Calc Old energy of small molecule and delete it from sourceBox + // Remove the fixed COM small mol at the end because we insert it at first + for (uint n = numMolInCavity[sourceBox]; n > 0; --n) { + cellList.RemoveMol(molIndex[sourceBox][n - 1], sourceBox, coordCurrRef); + molRef.kinds[kindIndex[sourceBox][n - 1]].BuildIDOld( + oldMol[sourceBox][n - 1], molIndex[sourceBox][n - 1]); + // If we find overlap, we still need to move the molecules so we can + // reset things properly later, but we don't update the energy because + // we will reject the move + overlap |= oldMol[sourceBox][n - 1].HasOverlap(); + if (!overlap) { + // Add bonded energy because we don't consider it in DCRotate.cpp + oldMol[sourceBox][n - 1].AddEnergy( + calcEnRef.MoleculeIntra(oldMol[sourceBox][n - 1])); + } + } + + // Calc Old energy of large molecule and delete it from destBox + for (uint n = 0; n < numMolInCavity[destBox]; ++n) { + cellList.RemoveMol(molIndex[destBox][n], destBox, coordCurrRef); + molRef.kinds[kindIndex[destBox][n]].BuildIDOld(oldMol[destBox][n], + molIndex[destBox][n]); + // If we find overlap, we still need to move the molecules so we can + // reset things properly later, but we don't update the energy because + // we will reject the move + overlap |= oldMol[destBox][n].HasOverlap(); + if (!overlap) { + oldMol[destBox][n].AddEnergy(calcEnRef.MoleculeIntra(oldMol[destBox][n])); + } + } + + // Insert small molecule to destBox and calc new energy + for (uint n = 0; n < numMolInCavity[sourceBox]; ++n) { + molRef.kinds[kindIndex[sourceBox][n]].BuildIDNew(newMol[sourceBox][n], + molIndex[sourceBox][n]); + this->ShiftMol(sourceBox, n, sourceBox, destBox); + cellList.AddMol(molIndex[sourceBox][n], destBox, coordCurrRef); + // If we find overlap, we still need to move the molecules so we can + // reset things properly later, but we don't update the energy because + // we will reject the move + overlap |= newMol[sourceBox][n].HasOverlap(); + if (!overlap) { + // Add bonded energy because we don't consider it in DCRotate.cpp + newMol[sourceBox][n].AddEnergy( + calcEnRef.MoleculeIntra(newMol[sourceBox][n])); + } + } + + // Insert large molecule to sourceBox and calc new energy + for (uint n = 0; n < numMolInCavity[destBox]; ++n) { + molRef.kinds[kindIndex[destBox][n]].BuildIDNew(newMol[destBox][n], + molIndex[destBox][n]); + this->ShiftMol(destBox, n, destBox, sourceBox); + cellList.AddMol(molIndex[destBox][n], sourceBox, coordCurrRef); + // If we find overlap, we still need to move the molecules so we can + // reset things properly later, but we don't update the energy because + // we will reject the move + overlap |= newMol[destBox][n].HasOverlap(); + if (!overlap) { + // Add bonded energy because we don't consider it in DCRotate.cpp + newMol[destBox][n].AddEnergy(calcEnRef.MoleculeIntra(newMol[destBox][n])); + } + } + + GOMC_EVENT_STOP(1, GomcProfileEvent::TRANS_MEMC); + return mv::fail_state::NO_FAIL; +} + +inline void MoleculeExchange2Liq::CalcEn() { + GOMC_EVENT_START(1, GomcProfileEvent::CALC_EN_MEMC); + W_recip = 1.0; + correct_oldA = 0.0, correct_newA = 0.0; + self_oldA = 0.0, self_newA = 0.0; + correct_oldB = 0.0, correct_newB = 0.0; + self_oldB = 0.0, self_newB = 0.0; + recipDest = 0.0, recipSource = 0.0; + + if (!overlap) { + for (uint n = 0; n < numMolInCavity[sourceBox]; n++) { + correct_newA += calcEwald->SwapCorrection(newMol[sourceBox][n]); + correct_oldA += calcEwald->SwapCorrection(oldMol[sourceBox][n]); + self_newA += calcEwald->SwapSelf(newMol[sourceBox][n]); + self_oldA += calcEwald->SwapSelf(oldMol[sourceBox][n]); + } + recipDest = calcEwald->MolExchangeReciprocal( + newMol[sourceBox], oldMol[destBox], molIndex[sourceBox], + molIndex[destBox], true); + + for (uint n = 0; n < numMolInCavity[destBox]; n++) { + correct_newB += calcEwald->SwapCorrection(newMol[destBox][n]); + correct_oldB += calcEwald->SwapCorrection(oldMol[destBox][n]); + self_newB += calcEwald->SwapSelf(newMol[destBox][n]); + self_oldB += calcEwald->SwapSelf(oldMol[destBox][n]); + } + recipSource = calcEwald->MolExchangeReciprocal( + newMol[destBox], oldMol[sourceBox], molIndex[destBox], + molIndex[sourceBox], true); + + // need to contribute the self and correction energy + W_recip = + std::exp(-ffRef.beta * (recipSource + recipDest + correct_newA - + correct_oldA + correct_newB - correct_oldB + + self_newA - self_oldA + self_newB - self_oldB)); + } + GOMC_EVENT_STOP(1, GomcProfileEvent::CALC_EN_MEMC); +} + +inline double MoleculeExchange2Liq::GetCoeff() const { +#if ENSEMBLE == GEMC + double ratioM = numTypeASource * numTypeBDest / + ((numTypeBSource + 1.0) * (numTypeADest + exchangeRatio)); + double ratioF = + num::Factorial(totalMolInCavity[sourceBox] - 1) / + (num::Factorial(totalMolInCavity[destBox], exchangeRatio - 1) * + num::Factorial(totalMolInCavity[sourceBox] - exchangeRatio)); + + // subVolume will cancel out + return ratioF * ratioM; +#elif ENSEMBLE == GCMC + if (ffRef.isFugacity) { + if (sourceBox == mv::BOX0) { + // Insert Large molecule + double delA = molRef.kinds[kindIndex[sourceBox][0]].chemPot * + numMolInCavity[sourceBox]; + double insB = + molRef.kinds[kindIndex[destBox][0]].chemPot * numMolInCavity[destBox]; + double ratioF = + num::Factorial(totalMolInCavity[sourceBox] - 1) / + num::Factorial(totalMolInCavity[sourceBox] - exchangeRatio); + double ratioM = numTypeASource / (numTypeBSource + 1.0); + return (insB / delA) * ratioF * ratioM / pow(volCav, exchangeRatio - 1); + } else { + // Delete Large Molecule + double insA = molRef.kinds[kindIndex[sourceBox][0]].chemPot * + numMolInCavity[sourceBox]; + double delB = + molRef.kinds[kindIndex[destBox][0]].chemPot * numMolInCavity[destBox]; + double ratioF = + num::Factorial(totalMolInCavity[destBox]) / + num::Factorial(totalMolInCavity[destBox] + exchangeRatio - 1); + double ratioM = numTypeBDest / (numTypeADest + exchangeRatio); + return (insA / delB) * ratioF * ratioM * pow(volCav, exchangeRatio - 1); + } + } else { + if (sourceBox == mv::BOX0) { + // Insert Large molecule + double delA = (-BETA * molRef.kinds[kindIndex[sourceBox][0]].chemPot * + numMolInCavity[sourceBox]); + double insB = (BETA * molRef.kinds[kindIndex[destBox][0]].chemPot * + numMolInCavity[destBox]); + double ratioF = + num::Factorial(totalMolInCavity[sourceBox] - 1) / + num::Factorial(totalMolInCavity[sourceBox] - exchangeRatio); + double ratioM = numTypeASource / (numTypeBSource + 1.0); + return std::exp(delA + insB) * ratioF * ratioM / + pow(volCav, exchangeRatio - 1); + } else { + // Delete Large Molecule + double insA = (BETA * molRef.kinds[kindIndex[sourceBox][0]].chemPot * + numMolInCavity[sourceBox]); + double delB = (-BETA * molRef.kinds[kindIndex[destBox][0]].chemPot * + numMolInCavity[destBox]); + double ratioF = + num::Factorial(totalMolInCavity[destBox]) / + num::Factorial(totalMolInCavity[destBox] + exchangeRatio - 1); + double ratioM = numTypeBDest / (numTypeADest + exchangeRatio); + return std::exp(insA + delB) * ratioF * ratioM * + pow(volCav, exchangeRatio - 1); + } + } +#endif +} + +inline void MoleculeExchange2Liq::ShiftMol(uint box, const uint n, + const uint from, const uint to) { + + // Shift kind in box, from to box + newMol[box][n].GetCoords().CopyRange(coordCurrRef, 0, pStart[box][n], + pLen[box][n]); + comCurrRef.SetNew(molIndex[box][n], to); + molLookRef.ShiftMolBox(molIndex[box][n], from, to, kindIndex[box][n]); +} + +inline void MoleculeExchange2Liq::RecoverMol(uint box, const uint n, + const uint from, const uint to) { + XYZArray mol(pLen[box][n]); + oldMol[box][n].GetCoords().CopyRange(mol, 0, 0, pLen[box][n]); + boxDimRef.WrapPBC(mol, to); + mol.CopyRange(coordCurrRef, 0, pStart[box][n], pLen[box][n]); + comCurrRef.SetNew(molIndex[box][n], to); + molLookRef.ShiftMolBox(molIndex[box][n], from, to, kindIndex[box][n]); +} + +inline void MoleculeExchange2Liq::Accept(const uint rejectState, + const ulong step) { + GOMC_EVENT_START(1, GomcProfileEvent::ACC_MEMC); + bool result = !overlap; + + // If we didn't skip the move calculation + if (rejectState == mv::fail_state::NO_FAIL) { + // If there is no overlap then calculate if we should accept the move based + // on the coefficient and our random value + if (result) { + double molTransCoeff = GetCoeff(); + double Wrat = W_tc * W_recip; + + for (uint n = 0; n < numMolInCavity[sourceBox]; n++) { + Wrat *= + newMol[sourceBox][n].GetWeight() / oldMol[sourceBox][n].GetWeight(); + } + + for (uint n = 0; n < numMolInCavity[destBox]; n++) { + Wrat *= newMol[destBox][n].GetWeight() / oldMol[destBox][n].GetWeight(); + } + + result = prng() < molTransCoeff * Wrat; + } + + if (result) { + // Add tail corrections + sysPotRef.boxEnergy[sourceBox].tailCorrection = tcNew[sourceBox].energy; + sysPotRef.boxEnergy[destBox].tailCorrection = tcNew[destBox].energy; + + // Add rest of energy. + for (uint n = 0; n < numMolInCavity[destBox]; n++) { + sysPotRef.boxEnergy[sourceBox] += newMol[destBox][n].GetEnergy(); + sysPotRef.boxEnergy[destBox] -= oldMol[destBox][n].GetEnergy(); + } + + for (uint n = 0; n < numMolInCavity[sourceBox]; n++) { + sysPotRef.boxEnergy[sourceBox] -= oldMol[sourceBox][n].GetEnergy(); + sysPotRef.boxEnergy[destBox] += newMol[sourceBox][n].GetEnergy(); + } + + // Add Reciprocal energy + sysPotRef.boxEnergy[sourceBox].recip += recipSource; + sysPotRef.boxEnergy[destBox].recip += recipDest; + // Add correction energy + sysPotRef.boxEnergy[sourceBox].correction -= correct_oldA; + sysPotRef.boxEnergy[sourceBox].correction += correct_newB; + sysPotRef.boxEnergy[destBox].correction += correct_newA; + sysPotRef.boxEnergy[destBox].correction -= correct_oldB; + // Add self energy + sysPotRef.boxEnergy[sourceBox].self -= self_oldA; + sysPotRef.boxEnergy[sourceBox].self += self_newB; + sysPotRef.boxEnergy[destBox].self += self_newA; + sysPotRef.boxEnergy[destBox].self -= self_oldB; + + // If recip energy is unchanged, the SumI and SumR arrays are unchanged + if (recipSource != 0.0 || recipDest != 0.0) { + calcEwald->UpdateRecip(sourceBox); + calcEwald->UpdateRecip(destBox); + } + + // small and large molecule have already been transferred to destBox and + // added to cellList, so don't need to update the cellList + + // Recalculate total + sysPotRef.Total(); + + // Update the velocity + for (uint n = 0; n < numMolInCavity[destBox]; n++) { + velocity.UpdateMolVelocity(molIndex[destBox][n], sourceBox); + } + for (uint n = 0; n < numMolInCavity[sourceBox]; n++) { + velocity.UpdateMolVelocity(molIndex[sourceBox][n], destBox); + } + + } else { + // transfer back small molecule kind from destBox to source + for (uint n = 0; n < numMolInCavity[sourceBox]; n++) { + cellList.RemoveMol(molIndex[sourceBox][n], destBox, coordCurrRef); + this->RecoverMol(sourceBox, n, destBox, sourceBox); + cellList.AddMol(molIndex[sourceBox][n], sourceBox, coordCurrRef); + } + // transfer back large molecule kind from sourceBox to dest + for (uint n = 0; n < numMolInCavity[destBox]; n++) { + cellList.RemoveMol(molIndex[destBox][n], sourceBox, coordCurrRef); + this->RecoverMol(destBox, n, sourceBox, destBox); + cellList.AddMol(molIndex[destBox][n], destBox, coordCurrRef); + } + } + } else { + // else we didn't even try because we knew it would fail + result = false; + } + + moveSetRef.Update(mv::MEMC, result, sourceBox); + moveSetRef.Update(mv::MEMC, result, destBox); + + // If we consider total acceptance of S->L and L->S + AcceptKind(result, kindS + kindL * molRef.GetKindsCount(), sourceBox); + AcceptKind(result, kindS + kindL * molRef.GetKindsCount(), destBox); + + GOMC_EVENT_STOP(1, GomcProfileEvent::ACC_MEMC); +} + +#endif + +#endif diff --git a/src/moves/MoleculeExchange3.h b/src/moves/MoleculeExchange3.h index b2c00d7ea..3b07cd125 100644 --- a/src/moves/MoleculeExchange3.h +++ b/src/moves/MoleculeExchange3.h @@ -1,18 +1,15 @@ -/******************************************************************************* -GPU OPTIMIZED MONTE CARLO (GOMC) 2.70 -Copyright (C) 2018 GOMC Group -A copy of the GNU General Public License can be found in the COPYRIGHT.txt -along with this program, also can be found at . -********************************************************************************/ +/****************************************************************************** +GPU OPTIMIZED MONTE CARLO (GOMC) Copyright (C) GOMC Group +A copy of the MIT License can be found in License.txt with this program or at +. +******************************************************************************/ #ifndef MOLECULEEXCHANGE3_H #define MOLECULEEXCHANGE3_H -#if ENSEMBLE==GCMC || ENSEMBLE==GEMC - -#include "TrialMol.h" +#if ENSEMBLE == GCMC || ENSEMBLE == GEMC #include "GeomLib.h" #include "MoleculeExchange1.h" -#include +#include "TrialMol.h" using std::vector; using namespace geom; @@ -24,22 +21,19 @@ using namespace geom; // Sub-Volume location at the COM of the small molecule with random orientation. // Large molecule insertion and deletion is performed by CD-CBMC. - -class MoleculeExchange3 : public MoleculeExchange1 -{ +class MoleculeExchange3 : public MoleculeExchange1 { public: - - MoleculeExchange3(System &sys, StaticVals const& statV) : - MoleculeExchange1(sys, statV) - { - if(enableID) { + MoleculeExchange3(System &sys, StaticVals const &statV) + : MoleculeExchange1(sys, statV) { + if (enableID) { SetMEMC(statV); } } virtual uint Prep(const double subDraw, const double movPerc); // To relax the system in NE_MTMC move - virtual uint PrepNEMTMC(const uint box, const uint midx = 0, const uint kidx = 0) { + virtual uint PrepNEMTMC(const uint box, const uint midx = 0, + const uint kidx = 0) { return mv::fail_state::NO_FAIL; } virtual uint Transform(); @@ -47,20 +41,19 @@ class MoleculeExchange3 : public MoleculeExchange1 virtual void Accept(const uint earlyReject, const ulong step); protected: - virtual void AdjustExRatio(); - virtual void SetMEMC(StaticVals const& statV); + virtual void SetMEMC(StaticVals const &statV); virtual void SetExchangeData(); virtual uint PickMolInCav(); virtual uint ReplaceMolecule(); virtual double GetCoeff() const; }; -inline void MoleculeExchange3::SetMEMC(StaticVals const& statV) -{ - for(uint t = 0; t < exchangeRatioVec.size(); t++) { - if(largeBBVec[t][0] != largeBBVec[t][1]) { - printf("Error: In ME-3 move, two atoms with same name should be used as backbone.\n"); +inline void MoleculeExchange3::SetMEMC(StaticVals const &statV) { + for (uint t = 0; t < exchangeRatioVec.size(); t++) { + if (largeBBVec[t][0] != largeBBVec[t][1]) { + printf("Error: In ME-3 move, two atoms with same name should be used as " + "backbone.\n"); printf("Atom names in backbone was set to %s or %s in %s residue.\n", statV.memcVal.largeBBAtom1[t].c_str(), statV.memcVal.largeBBAtom2[t].c_str(), @@ -70,24 +63,24 @@ inline void MoleculeExchange3::SetMEMC(StaticVals const& statV) } } -inline void MoleculeExchange3::AdjustExRatio() -{ - if(((counter + 1) % perAdjust) == 0) { +inline void MoleculeExchange3::AdjustExRatio() { + if (((counter + 1) % perAdjust) == 0) { int exMax = ceil((float)molInCavCount / (float)perAdjust); int exMin = 1; uint index = kindS + kindL * molRef.GetKindsCount(); - double currAccept = (double)(accepted[sourceBox][index]) / (double)(trial[sourceBox][index]); - if(std::abs(currAccept - lastAccept) >= 0.05 * currAccept) { - if(currAccept >= lastAccept) { + double currAccept = (double)(accepted[sourceBox][index]) / + (double)(trial[sourceBox][index]); + if (std::abs(currAccept - lastAccept) >= 0.05 * currAccept) { + if (currAccept >= lastAccept) { exchangeRatio += exDiff; } else { exDiff *= -1; exchangeRatio += exDiff; } lastAccept = currAccept; - if(exchangeRatio < exMin) + if (exchangeRatio < exMin) exchangeRatio = exMin; - if(exchangeRatio > exMax) + if (exchangeRatio > exMax) exchangeRatio = exMax; } molInCavCount = 0; @@ -95,55 +88,55 @@ inline void MoleculeExchange3::AdjustExRatio() } } -inline void MoleculeExchange3::SetExchangeData() -{ +inline void MoleculeExchange3::SetExchangeData() { MoleculeExchange1::SetExchangeData(); } -inline uint MoleculeExchange3::PickMolInCav() -{ +inline uint MoleculeExchange3::PickMolInCav() { uint state = mv::fail_state::NO_FAIL; - //pick a random small kind in dense phase and use the COM as cavity center + // pick a random small kind in dense phase and use the COM as cavity center uint pickedS, pickedKS; state = prng.PickMol(kindS, pickedKS, pickedS, sourceBox); - if(state == mv::fail_state::NO_FAIL) { + if (state == mv::fail_state::NO_FAIL) { center = comCurrRef.Get(pickedS); - //Pick random vector and find two vectors that are perpendicular to V1 - SetBasis(cavA, prng.RandomUnitVect()); - //Calculate inverse matrix for cav here Inv = transpose + // Pick random vector and find two vectors that are perpendicular to V1 + XYZ cavVect = prng.RandomUnitVect(); + SetBasis(cavA, cavVect); + // Calculate inverse matrix for cav here Inv = transpose TransposeMatrix(invCavA, cavA); - //Find the molecule kind 0 in the cavity - if((exchangeRatio == 1) || calcEnRef.FindMolInCavity(molInCav, center, - cavity, invCavA, sourceBox, kindS, exchangeRatio)) { - //Find the exchangeRatio number of molecules kind 0 in cavity + // Find the molecule kind 0 in the cavity + if ((exchangeRatio == 1) || + calcEnRef.FindMolInCavity(molInCav, center, cavity, invCavA, sourceBox, + kindS, exchangeRatio)) { + // Find the exchangeRatio number of molecules kind 0 in cavity numInCavA = exchangeRatio; - //add the random picked small molecule to the list. + // add the random picked small molecule to the list. molIndexA.push_back(pickedS); kindIndexA.push_back(pickedKS); - if(exchangeRatio == 1) { + if (exchangeRatio == 1) { totMolInCav = 1; } else { totMolInCav = molInCav[kindS].size(); - for(uint s = 0; s < totMolInCav; s++) { - if(pickedS == molInCav[kindS][s]) + for (uint s = 0; s < totMolInCav; s++) { + if (pickedS == molInCav[kindS][s]) molInCav[kindS].erase(molInCav[kindS].begin() + s); } } - for(uint n = 1; n < numInCavA; n++) { - //pick random exchangeRatio number of kindS in cavity + for (uint n = 1; n < numInCavA; n++) { + // pick random exchangeRatio number of kindS in cavity uint picked = prng.randIntExc(molInCav[kindS].size()); molIndexA.push_back(molInCav[kindS][picked]); kindIndexA.push_back(molRef.GetMolKind(molIndexA[n])); molInCav[kindS].erase(molInCav[kindS].begin() + picked); } - //pick a molecule from Large kind in destBox + // pick a molecule from Large kind in destBox numInCavB = 1; state = prng.PickMol(kindL, kindIndexB, molIndexB, numInCavB, destBox); } else { - //reject the move + // reject the move state = mv::fail_state::NO_MOL_OF_KIND_IN_BOX; } @@ -154,125 +147,127 @@ inline uint MoleculeExchange3::PickMolInCav() return state; } - -inline uint MoleculeExchange3::ReplaceMolecule() -{ +inline uint MoleculeExchange3::ReplaceMolecule() { uint state = mv::fail_state::NO_FAIL; numInCavA = 1; numInCavB = exchangeRatio; - //pick a random molecule of Large kind in dens box + // pick a random molecule of Large kind in dens box state = prng.PickMol(kindL, kindIndexA, molIndexA, numInCavA, sourceBox); - if(state == mv::fail_state::NO_FAIL) { - //Set V1 to a random vector and calculate two vector perpendicular to V1 - SetBasis(cavA, prng.RandomUnitVect()); - //Calculate inverse matrix for cav. Here Inv = Transpose + if (state == mv::fail_state::NO_FAIL) { + // Set V1 to a random vector and calculate two vector perpendicular to V1 + XYZ cavVect = prng.RandomUnitVect(); + SetBasis(cavA, cavVect); + // Calculate inverse matrix for cav. Here Inv = Transpose TransposeMatrix(invCavA, cavA); - //use the predefine atom in kindL as the center + // use the predefine atom in kindL as the center uint start = molRef.MolStart(molIndexA[0]) + largeBB[0]; center = coordCurrRef.Get(start); - if(exchangeRatio == 1) { + if (exchangeRatio == 1) { totMolInCav = 0; } else { - //find how many of KindS exist in this center + // find how many of KindS exist in this center calcEnRef.FindMolInCavity(molInCav, center, cavity, invCavA, sourceBox, kindS, exchangeRatio); totMolInCav = molInCav[kindS].size(); } - //pick exchangeRatio number of Small molecule from dest box + // pick exchangeRatio number of Small molecule from dest box state = prng.PickMol(kindS, kindIndexB, molIndexB, numInCavB, destBox); } return state; } - -inline uint MoleculeExchange3::Prep(const double subDraw, const double movPerc) -{ +inline uint MoleculeExchange3::Prep(const double subDraw, + const double movPerc) { GOMC_EVENT_START(1, GomcProfileEvent::PREP_MEMC); uint state = GetBoxPairAndMol(subDraw, movPerc); - if(state == mv::fail_state::NO_FAIL) { - numTypeASource = (double)(molLookRef.NumKindInBoxSwappable(kindIndexA[0], sourceBox)); - numTypeADest = (double)(molLookRef.NumKindInBoxSwappable(kindIndexA[0], destBox)); - numTypeBSource = (double)(molLookRef.NumKindInBoxSwappable(kindIndexB[0], sourceBox)); - numTypeBDest = (double)(molLookRef.NumKindInBoxSwappable(kindIndexB[0], destBox)); - //transferring type A from source to dest - for(uint n = 0; n < numInCavA; n++) { - newMolA.push_back(cbmc::TrialMol(molRef.kinds[kindIndexA[n]], boxDimRef, - destBox)); - oldMolA.push_back(cbmc::TrialMol(molRef.kinds[kindIndexA[n]], boxDimRef, - sourceBox)); + if (state == mv::fail_state::NO_FAIL) { + numTypeASource = + (double)(molLookRef.NumKindInBoxSwappable(kindIndexA[0], sourceBox)); + numTypeADest = + (double)(molLookRef.NumKindInBoxSwappable(kindIndexA[0], destBox)); + numTypeBSource = + (double)(molLookRef.NumKindInBoxSwappable(kindIndexB[0], sourceBox)); + numTypeBDest = + (double)(molLookRef.NumKindInBoxSwappable(kindIndexB[0], destBox)); + // transferring type A from source to dest + for (uint n = 0; n < numInCavA; n++) { + newMolA.push_back( + cbmc::TrialMol(molRef.kinds[kindIndexA[n]], boxDimRef, destBox)); + oldMolA.push_back( + cbmc::TrialMol(molRef.kinds[kindIndexA[n]], boxDimRef, sourceBox)); } - for(uint n = 0; n < numInCavB; n++) { - //transferring type B from dest to source - newMolB.push_back(cbmc::TrialMol(molRef.kinds[kindIndexB[n]], boxDimRef, - sourceBox)); - oldMolB.push_back(cbmc::TrialMol(molRef.kinds[kindIndexB[n]], boxDimRef, - destBox)); + for (uint n = 0; n < numInCavB; n++) { + // transferring type B from dest to source + newMolB.push_back( + cbmc::TrialMol(molRef.kinds[kindIndexB[n]], boxDimRef, sourceBox)); + oldMolB.push_back( + cbmc::TrialMol(molRef.kinds[kindIndexB[n]], boxDimRef, destBox)); } - //set the old coordinate and new after proper wrap & unwrap - for(uint n = 0; n < numInCavA; n++) { + // set the old coordinate and new after proper wrap & unwrap + for (uint n = 0; n < numInCavA; n++) { XYZArray molA(pLenA[n]); coordCurrRef.CopyRange(molA, pStartA[n], 0, pLenA[n]); boxDimRef.UnwrapPBC(molA, sourceBox, comCurrRef.Get(molIndexA[n])); boxDimRef.WrapPBC(molA, destBox); oldMolA[n].SetCoords(coordCurrRef, pStartA[n]); - //set coordinate of moleA to newMolA, later it will shift to center + // set coordinate of moleA to newMolA, later it will shift to center newMolA[n].SetCoords(molA, 0); - //copy cavA matrix to slant the old trial of molA + // copy cavA matrix to slant the old trial of molA oldMolA[n].SetCavMatrix(cavA); } - for(uint n = 0; n < numInCavB; n++) { + for (uint n = 0; n < numInCavB; n++) { XYZArray molB(pLenB[n]); coordCurrRef.CopyRange(molB, pStartB[n], 0, pLenB[n]); boxDimRef.UnwrapPBC(molB, destBox, comCurrRef.Get(molIndexB[n])); boxDimRef.WrapPBC(molB, sourceBox); oldMolB[n].SetCoords(coordCurrRef, pStartB[n]); - //set coordinate of moleB to newMolB, later it will shift + // set coordinate of moleB to newMolB, later it will shift newMolB[n].SetCoords(molB, 0); - //copy cavA matrix to slant the new trial of molB + // copy cavA matrix to slant the new trial of molB newMolB[n].SetCavMatrix(cavA); } - for(uint n = 0; n < numInCavB; n++) { - //SetSeed(has cavity, COM is fixed, rotate around Backbone) - if(insertL) { - //Inserting Lmol from destBox to the center of cavity in sourceBox + for (uint n = 0; n < numInCavB; n++) { + // SetSeed(has cavity, COM is fixed, rotate around Backbone) + if (insertL) { + // Inserting Lmol from destBox to the center of cavity in sourceBox newMolB[n].SetSeed(center, cavity, true, true, true); // Set the atom of large molecule to be inserted in COM of cavity newMolB[n].SetBackBone(largeBB); - //perform rotational trial move in destBox for L oldMol + // perform rotational trial move in destBox for L oldMol oldMolB[n].SetSeed(false, false, false); } else { - if(n == 0) { - //Inserting Smol from destBox to the center of cavity in sourceBox + if (n == 0) { + // Inserting Smol from destBox to the center of cavity in sourceBox newMolB[n].SetSeed(center, cavity, true, true, false); } else { - //Inserting S mol from destBox to the cavity in sourceBox + // Inserting S mol from destBox to the cavity in sourceBox newMolB[n].SetSeed(center, cavity, true, false, false); } - //perform trial move in destBox for S oldMol + // perform trial move in destBox for S oldMol oldMolB[n].SetSeed(false, false, false); } } - for(uint n = 0; n < numInCavA; n++) { - if(insertL) { - //Inserting S mol from sourceBox to destBox + for (uint n = 0; n < numInCavA; n++) { + if (insertL) { + // Inserting S mol from sourceBox to destBox newMolA[n].SetSeed(false, false, false); - if(n == 0) { - //perform trial move in cavity with fix COM for S oldMol + if (n == 0) { + // perform trial move in cavity with fix COM for S oldMol oldMolA[n].SetSeed(center, cavity, true, true, false); } else { - //perform trial move in cavity in sourceBox for S oldMol + // perform trial move in cavity in sourceBox for S oldMol oldMolA[n].SetSeed(center, cavity, true, false, false); } } else { - //Inserting L mol from sourceBox to destBox + // Inserting L mol from sourceBox to destBox newMolA[n].SetSeed(false, false, false); - //perform rotational trial move on COM for L oldMol + // perform rotational trial move on COM for L oldMol oldMolA[n].SetSeed(center, cavity, true, true, true); // Set the atom of the large molecule to be inserted in COM oldMolA[n].SetBackBone(largeBB); @@ -284,73 +279,96 @@ inline uint MoleculeExchange3::Prep(const double subDraw, const double movPerc) return state; } - -inline uint MoleculeExchange3::Transform() -{ +inline uint MoleculeExchange3::Transform() { GOMC_EVENT_START(1, GomcProfileEvent::TRANS_MEMC); CalcTc(); - //Deleting A, B from their box - if(insertL) { - //Remove the fixed COM small mol at the end because we insert it at first - for(uint n = numInCavA; n > 0; n--) { + // Deleting A, B from their box + if (insertL) { + // Remove the fixed COM small mol at the end because we insert it at first + for (uint n = numInCavA; n > 0; --n) { cellList.RemoveMol(molIndexA[n - 1], sourceBox, coordCurrRef); - molRef.kinds[kindIndexA[n - 1]].BuildIDOld(oldMolA[n - 1], molIndexA[n - 1]); - //Add bonded energy because we don't consider it in DCRotate.cpp - oldMolA[n - 1].AddEnergy(calcEnRef.MoleculeIntra(oldMolA[n - 1])); + molRef.kinds[kindIndexA[n - 1]].BuildIDOld(oldMolA[n - 1], + molIndexA[n - 1]); + // If we find overlap, we still need to move the molecules so we can + // reset things properly later, but we don't update the energy because + // we will reject the move + overlap |= oldMolA[n - 1].HasOverlap(); + if (!overlap) { + // Add bonded energy because we don't consider it in DCRotate.cpp + oldMolA[n - 1].AddEnergy(calcEnRef.MoleculeIntra(oldMolA[n - 1])); + } } - //Calc old energy and delete Large kind from dest box - for(uint n = 0; n < numInCavB; n++) { + // Calc old energy and delete Large kind from dest box + for (uint n = 0; n < numInCavB; ++n) { cellList.RemoveMol(molIndexB[n], destBox, coordCurrRef); molRef.kinds[kindIndexB[n]].BuildOld(oldMolB[n], molIndexB[n]); } } else { - //Calc old energy and delete Large kind from source box - for(uint n = 0; n < numInCavA; n++) { + // Calc old energy and delete Large kind from source box + for (uint n = 0; n < numInCavA; ++n) { cellList.RemoveMol(molIndexA[n], sourceBox, coordCurrRef); molRef.kinds[kindIndexA[n]].BuildGrowOld(oldMolA[n], molIndexA[n]); } - //Calc old energy and delete Small kind from dest box - for(uint n = 0; n < numInCavB; n++) { + // Calc old energy and delete Small kind from dest box + for (uint n = 0; n < numInCavB; ++n) { cellList.RemoveMol(molIndexB[n], destBox, coordCurrRef); molRef.kinds[kindIndexB[n]].BuildIDOld(oldMolB[n], molIndexB[n]); - oldMolB[n].AddEnergy(calcEnRef.MoleculeIntra(oldMolB[n])); + // If we find overlap, we still need to move the molecules so we can + // reset things properly later, but we don't update the energy because + // we will reject the move + overlap |= oldMolB[n].HasOverlap(); + if (!overlap) { + // Add bonded energy because we don't consider it in DCRotate.cpp + oldMolB[n].AddEnergy(calcEnRef.MoleculeIntra(oldMolB[n])); + } } } - //Inserting A, B to new box - if(insertL) { - //Insert Small kind to destBox - for(uint n = 0; n < numInCavA; n++) { + // Inserting A, B to new box + if (insertL) { + // Insert Small kind to destBox + for (uint n = 0; n < numInCavA; ++n) { molRef.kinds[kindIndexA[n]].BuildIDNew(newMolA[n], molIndexA[n]); ShiftMol(true, n, sourceBox, destBox); cellList.AddMol(molIndexA[n], destBox, coordCurrRef); - newMolA[n].AddEnergy(calcEnRef.MoleculeIntra(newMolA[n])); + // If we find overlap, we still need to move the molecules so we can + // reset things properly later, but we don't update the energy because + // we will reject the move overlap |= newMolA[n].HasOverlap(); + if (!overlap) { + // Add bonded energy because we don't consider it in DCRotate.cpp + newMolA[n].AddEnergy(calcEnRef.MoleculeIntra(newMolA[n])); + } } - //Insert Large kind to sourceBox - for(uint n = 0; n < numInCavB; n++) { + // Insert Large kind to sourceBox + for (uint n = 0; n < numInCavB; ++n) { molRef.kinds[kindIndexB[n]].BuildGrowNew(newMolB[n], molIndexB[n]); ShiftMol(false, n, destBox, sourceBox); cellList.AddMol(molIndexB[n], sourceBox, coordCurrRef); overlap |= newMolB[n].HasOverlap(); } } else { - //Insert Large kind to destBox - for(uint n = 0; n < numInCavA; n++) { + // Insert Large kind to destBox + for (uint n = 0; n < numInCavA; ++n) { molRef.kinds[kindIndexA[n]].BuildNew(newMolA[n], molIndexA[n]); ShiftMol(true, n, sourceBox, destBox); cellList.AddMol(molIndexA[n], destBox, coordCurrRef); overlap |= newMolA[n].HasOverlap(); } - //Insert Small kind to sourceBox - for(uint n = 0; n < numInCavB; n++) { + // Insert Small kind to sourceBox + for (uint n = 0; n < numInCavB; ++n) { molRef.kinds[kindIndexB[n]].BuildIDNew(newMolB[n], molIndexB[n]); ShiftMol(false, n, destBox, sourceBox); cellList.AddMol(molIndexB[n], sourceBox, coordCurrRef); - //Add bonded energy because we don't consider it in DCRotate.cpp - newMolB[n].AddEnergy(calcEnRef.MoleculeIntra(newMolB[n])); + // If we find overlap, we still need to move the molecules so we can + // reset things properly later, but we don't update the energy because + // we will reject the move overlap |= newMolB[n].HasOverlap(); + if (!overlap) { + // Add bonded energy because we don't consider it in DCRotate.cpp + newMolB[n].AddEnergy(calcEnRef.MoleculeIntra(newMolB[n])); + } } } @@ -358,18 +376,13 @@ inline uint MoleculeExchange3::Transform() return mv::fail_state::NO_FAIL; } +inline void MoleculeExchange3::CalcEn() { MoleculeExchange1::CalcEn(); } -inline void MoleculeExchange3::CalcEn() -{ - MoleculeExchange1::CalcEn(); -} - -inline double MoleculeExchange3::GetCoeff() const -{ +inline double MoleculeExchange3::GetCoeff() const { #if ENSEMBLE == GEMC double volDest = boxDimRef.volume[destBox]; - if(insertL) { - //kindA is the small molecule + if (insertL) { + // kindA is the small molecule double ratioF = num::Factorial(totMolInCav - 1) / (num::Factorial(totMolInCav - exchangeRatio) * num::Factorial(numTypeADest, exchangeRatio)); @@ -377,55 +390,57 @@ inline double MoleculeExchange3::GetCoeff() const double ratioM = numTypeASource * numTypeBDest / (numTypeBSource + 1.0); return ratioF * ratioV * ratioM; } else { - //kindA is the big molecule - double ratioF = num::Factorial(totMolInCav) * - num::Factorial(numTypeBDest - exchangeRatio, exchangeRatio) / - num::Factorial(totMolInCav + exchangeRatio - 1); + // kindA is the big molecule + double ratioF = + num::Factorial(totMolInCav) * + num::Factorial(numTypeBDest - exchangeRatio, exchangeRatio) / + num::Factorial(totMolInCav + exchangeRatio - 1); double ratioV = pow(volCav / volDest, exchangeRatio - 1); double ratioM = numTypeASource / ((numTypeADest + 1.0) * (numTypeBSource + exchangeRatio)); return ratioF * ratioV * ratioM; } #elif ENSEMBLE == GCMC - if(ffRef.isFugacity) { + if (ffRef.isFugacity) { double delA = molRef.kinds[kindIndexA[0]].chemPot * numInCavA; double insB = molRef.kinds[kindIndexB[0]].chemPot * numInCavB; - if(insertL) { - //Insert Large molecule + if (insertL) { + // Insert Large molecule double ratioF = num::Factorial(totMolInCav - 1) / num::Factorial(totMolInCav - exchangeRatio); double ratioM = numTypeASource / (numTypeBSource + 1.0); return (insB / delA) * ratioF * ratioM / pow(volCav, exchangeRatio - 1); } else { - //Delete Large Molecule + // Delete Large Molecule double ratioF = num::Factorial(totMolInCav) / num::Factorial(totMolInCav + exchangeRatio - 1); - double ratioM = numTypeASource / (numTypeBSource + exchangeRatio); + double ratioM = numTypeASource / (numTypeBSource + exchangeRatio); return (insB / delA) * ratioF * ratioM * pow(volCav, exchangeRatio - 1); } } else { double delA = (-BETA * molRef.kinds[kindIndexA[0]].chemPot * numInCavA); double insB = (BETA * molRef.kinds[kindIndexB[0]].chemPot * numInCavB); - if(insertL) { - //Insert Large molecule + if (insertL) { + // Insert Large molecule double ratioF = num::Factorial(totMolInCav - 1) / num::Factorial(totMolInCav - exchangeRatio); - double ratioM = numTypeASource / (numTypeBSource + 1.0); - return exp(delA + insB) * ratioF * ratioM / pow(volCav, exchangeRatio - 1); + double ratioM = numTypeASource / (numTypeBSource + 1.0); + return exp(delA + insB) * ratioF * ratioM / + pow(volCav, exchangeRatio - 1); } else { - //Delete Large Molecule + // Delete Large Molecule double ratioF = num::Factorial(totMolInCav) / num::Factorial(totMolInCav + exchangeRatio - 1); double ratioM = numTypeASource / (numTypeBSource + exchangeRatio); - return exp(delA + insB) * ratioF * ratioM * pow(volCav, exchangeRatio - 1); + return exp(delA + insB) * ratioF * ratioM * + pow(volCav, exchangeRatio - 1); } } #endif } - -inline void MoleculeExchange3::Accept(const uint rejectState, const ulong step) -{ +inline void MoleculeExchange3::Accept(const uint rejectState, + const ulong step) { MoleculeExchange1::Accept(rejectState, step); } diff --git a/src/moves/MoleculeExchange3Liq.h b/src/moves/MoleculeExchange3Liq.h new file mode 100644 index 000000000..2252e916a --- /dev/null +++ b/src/moves/MoleculeExchange3Liq.h @@ -0,0 +1,652 @@ +/****************************************************************************** +GPU OPTIMIZED MONTE CARLO (GOMC) Copyright (C) GOMC Group +A copy of the MIT License can be found in License.txt with this program or at +. +******************************************************************************/ +#ifndef MOLECULEEXCHANGE3LIQ_H +#define MOLECULEEXCHANGE3LIQ_H + +#if ENSEMBLE == GCMC || ENSEMBLE == GEMC + +#include "GeomLib.h" +#include "MoleculeExchange1.h" +#include "TrialMol.h" +#include + +using std::vector; +using namespace geom; + +// MEMC-2-Liq Move: +// +// Swapping one Large molecule with one or more small molecules and vice versa. +// Sub-Volume location is based on the COM of the +// the small and large molecule, with random orientations. We always pick small +// molecule from sourceBox and Large from destBox to swap. +// The acceptance criteria for GCMC simulation is similar to MEMC-3, but the +// GEMC simulation has different acceptance criteria + +class MoleculeExchange3Liq : public MoleculeExchange1 { +public: + MoleculeExchange3Liq(System &sys, StaticVals const &statV) + : MoleculeExchange1(sys, statV) { + if (enableID) { + SetMEMC(statV); + } + for (int b = 0; b < BOX_TOTAL; ++b) { + cavityMatrix[b].Init(3); + invCavityMatrix[b].Init(3); + } + } + + virtual uint Prep(const double subDraw, const double movPerc); + // To relax the system in NE_MTMC move + virtual uint PrepNEMTMC(const uint box, const uint midx = 0, + const uint kidx = 0) { + return mv::fail_state::NO_FAIL; + } + virtual uint Transform(); + virtual void CalcEn(); + virtual void Accept(const uint earlyReject, const ulong step); + +protected: + virtual void SetMEMC(StaticVals const &statV); + virtual void SetExchangeData(); + virtual uint PickMolInCav(); + virtual double GetCoeff() const; + + uint SetBoxMolKind(const double subDraw, const double movPerc); + void ShiftMol(uint box, const uint n, const uint from, const uint to); + void RecoverMol(uint box, const uint n, const uint from, const uint to); + // int smallBB[2]; + + vector pStart[BOX_TOTAL], pLen[BOX_TOTAL]; + vector molIndex[BOX_TOTAL], kindIndex[BOX_TOTAL]; + vector oldMol[BOX_TOTAL], newMol[BOX_TOTAL]; + // To keep track of small molecules in cavity in each box + uint numMolInCavity[BOX_TOTAL], totalMolInCavity[BOX_TOTAL]; + // To store total sets of exchange pairs + // vector< vector > smallBBVec; + vector> moleculeIndexInCavity[BOX_TOTAL]; + XYZ cavityCenter[BOX_TOTAL]; + XYZArray cavityMatrix[BOX_TOTAL], invCavityMatrix[BOX_TOTAL]; +}; + +inline void MoleculeExchange3Liq::SetMEMC(StaticVals const &statV) { + for (uint t = 0; t < exchangeRatioVec.size(); t++) { + if (largeBBVec[t][0] != largeBBVec[t][1]) { + printf("Error: In ME-3-Liq move, two atoms with same name should be used " + "as backbone.\n"); + printf("Atom names in backbone was set to %s or %s in %s residue.\n", + statV.memcVal.largeBBAtom1[t].c_str(), + statV.memcVal.largeBBAtom2[t].c_str(), + statV.memcVal.largeKind[t].c_str()); + exit(EXIT_FAILURE); + } + } +} + +inline uint MoleculeExchange3Liq::SetBoxMolKind(const double subDraw, + const double movPerc) { + uint state = mv::fail_state::NO_FAIL; + overlap = false; + // pick a random source and dest Box. We always replace Large kind in + // dest box with small kind in source box + prng.PickBoxPair(sourceBox, destBox, subDraw, movPerc); + // pick one of the exchange type + SetExchangeData(); + + // adjust exchange rate based on number of small kind in cavity + // AdjustExRatio(); + + for (uint b = 0; b < BOX_TOTAL; ++b) { + molIndex[b].clear(); + kindIndex[b].clear(); + oldMol[b].clear(); + newMol[b].clear(); + } + + // Pick molecules of kind S and L in each box, setup the cavity matrix + state = PickMolInCav(); + + if (state == mv::fail_state::NO_FAIL) { + for (uint b = 0; b < BOX_TOTAL; ++b) { + pStart[b].clear(); + pLen[b].clear(); + pStart[b].resize(numMolInCavity[b]); + pLen[b].resize(numMolInCavity[b]); + + for (uint n = 0; n < numMolInCavity[b]; n++) { + pStart[b][n] = pLen[b][n] = 0; + molRef.GetRangeStartLength(pStart[b][n], pLen[b][n], molIndex[b][n]); + } + } + } + + return state; +} + +inline void MoleculeExchange3Liq::SetExchangeData() { + uint exType = prng.randIntExc(exchangeRatioVec.size()); + kindS = kindSVec[exType]; + kindL = kindLVec[exType]; + exchangeRatio = exchangeRatioVec[exType]; + largeBB[0] = largeBBVec[exType][0]; + largeBB[1] = largeBBVec[exType][1]; + // smallBB[0] = smallBBVec[exType][0]; + // smallBB[1] = smallBBVec[exType][1]; +} + +inline uint MoleculeExchange3Liq::PickMolInCav() { + uint state = mv::fail_state::NO_FAIL; + // Exchange N_ex small molecule with one large kind + numMolInCavity[sourceBox] = exchangeRatio; + numMolInCavity[destBox] = 1; + // pick a random small kind in source box and use the COM as cavity center + uint pickedS, pickedKS; + state = prng.PickMol(kindS, pickedKS, pickedS, sourceBox); + if (state == mv::fail_state::NO_FAIL) { + cavityCenter[sourceBox] = comCurrRef.Get(pickedS); + // Pick a random orientation for cavity + SetBasis(cavityMatrix[sourceBox], prng.RandomUnitVect()); + // Calculate inverse matrix for cav here Inv = transpose + TransposeMatrix(invCavityMatrix[sourceBox], cavityMatrix[sourceBox]); + + // Find all the molecule small kind in the cavity of sourceBox. Returns + // False if we cannot find exchangeRatio of small molecule in source box + if ((exchangeRatio == 1) || + calcEnRef.FindMolInCavity( + moleculeIndexInCavity[sourceBox], cavityCenter[sourceBox], cavity, + invCavityMatrix[sourceBox], sourceBox, kindS, exchangeRatio)) { + // Find the exchangeRatio number of small molecules kind in cavity + // add the random picked small molecule to the list. + molIndex[sourceBox].push_back(pickedS); + kindIndex[sourceBox].push_back(kindS); + if (exchangeRatio == 1) { + totalMolInCavity[sourceBox] = 1; + } else { + totalMolInCavity[sourceBox] = + moleculeIndexInCavity[sourceBox][kindS].size(); + // delete the picked small molecule from list + for (uint s = 0; s < totalMolInCavity[sourceBox]; s++) { + if (pickedS == moleculeIndexInCavity[sourceBox][kindS][s]) + moleculeIndexInCavity[sourceBox][kindS].erase( + moleculeIndexInCavity[sourceBox][kindS].begin() + s); + } + } + + for (uint n = 1; n < numMolInCavity[sourceBox]; n++) { + // pick random exchangeRatio number of kindS in cavity + uint picked = + prng.randIntExc(moleculeIndexInCavity[sourceBox][kindS].size()); + molIndex[sourceBox].push_back( + moleculeIndexInCavity[sourceBox][kindS][picked]); + kindIndex[sourceBox].push_back( + molRef.GetMolKind(molIndex[sourceBox][n])); + moleculeIndexInCavity[sourceBox][kindS].erase( + moleculeIndexInCavity[sourceBox][kindS].begin() + picked); + } + + // pick a Large molecule kind from destBox + uint pickedL, pickedKL; + state = prng.PickMol(kindL, pickedKL, pickedL, destBox); + // Now set up the cavity for large molecule in destBox + if (state == mv::fail_state::NO_FAIL) { + molIndex[destBox].push_back(pickedL); + kindIndex[destBox].push_back(kindL); + // Find the center of large molecule in destBox + // cavityCenter[destBox] = comCurrRef.Get(pickedL); + // We need to use the atomic coordinate of the seed atom (not the COM) + // for regrowing the old molecule to generate correct Rosenbluth + // weights. + uint start = molRef.MolStart(molIndex[destBox][0]) + largeBB[0]; + cavityCenter[destBox] = coordCurrRef.Get(start); + // Use random orientation for cavity in destBox + SetBasis(cavityMatrix[destBox], prng.RandomUnitVect()); + // Calculate inverse matrix for cav here Inv = transpose + TransposeMatrix(invCavityMatrix[destBox], cavityMatrix[destBox]); + + if (exchangeRatio == 1) { + totalMolInCavity[destBox] = 0; + } else { + // find how many of KindS exist in the cavity of destBox + calcEnRef.FindMolInCavity( + moleculeIndexInCavity[destBox], cavityCenter[destBox], cavity, + invCavityMatrix[destBox], destBox, kindS, exchangeRatio); + totalMolInCavity[destBox] = + moleculeIndexInCavity[destBox][kindS].size(); + } + } + } else { + // reject the move + state = mv::fail_state::NO_MOL_OF_KIND_IN_BOX; + } + } + + return state; +} + +inline uint MoleculeExchange3Liq::Prep(const double subDraw, + const double movPerc) { + GOMC_EVENT_START(1, GomcProfileEvent::PREP_MEMC); + uint state = SetBoxMolKind(subDraw, movPerc); + if (state == mv::fail_state::NO_FAIL) { + numTypeASource = (double)(molLookRef.NumKindInBoxSwappable( + kindIndex[sourceBox][0], sourceBox)); // small kind in sourceBox + numTypeADest = (double)(molLookRef.NumKindInBoxSwappable( + kindIndex[sourceBox][0], destBox)); // small kind in destBox + numTypeBSource = (double)(molLookRef.NumKindInBoxSwappable( + kindIndex[destBox][0], sourceBox)); // large kind in source box + numTypeBDest = (double)(molLookRef.NumKindInBoxSwappable( + kindIndex[destBox][0], destBox)); // large kind in destBox + + // transferring small kind from sourceBox to destBox + for (uint n = 0; n < numMolInCavity[sourceBox]; n++) { + newMol[sourceBox].push_back(cbmc::TrialMol( + molRef.kinds[kindIndex[sourceBox][n]], boxDimRef, destBox)); + oldMol[sourceBox].push_back(cbmc::TrialMol( + molRef.kinds[kindIndex[sourceBox][n]], boxDimRef, sourceBox)); + } + + // transferring large kind from destBox to sourceBox + for (uint n = 0; n < numMolInCavity[destBox]; n++) { + newMol[destBox].push_back(cbmc::TrialMol( + molRef.kinds[kindIndex[destBox][n]], boxDimRef, sourceBox)); + oldMol[destBox].push_back(cbmc::TrialMol( + molRef.kinds[kindIndex[destBox][n]], boxDimRef, destBox)); + } + + // set the oldMol and newMol coordinate for small kind, after proper wrap & + // unwrap + for (uint n = 0; n < numMolInCavity[sourceBox]; n++) { + XYZArray mol(pLen[sourceBox][n]); + coordCurrRef.CopyRange(mol, pStart[sourceBox][n], 0, pLen[sourceBox][n]); + boxDimRef.UnwrapPBC(mol, sourceBox, + comCurrRef.Get(molIndex[sourceBox][n])); + boxDimRef.WrapPBC(mol, destBox); + oldMol[sourceBox][n].SetCoords(coordCurrRef, pStart[sourceBox][n]); + // set coordinate of oldMol to newMol for small kind, later it will shift + // to cavityCenter + newMol[sourceBox][n].SetCoords(mol, 0); + // copy cavityMatrix of small kind in sourceBox for the old trial + oldMol[sourceBox][n].SetCavMatrix(cavityMatrix[sourceBox]); + // copy cavityMatrix of large kind in dest for the new trial + newMol[sourceBox][n].SetCavMatrix(cavityMatrix[destBox]); + } + + // set the oldMol and newMol coordinate for large kind, after proper wrap & + // unwrap + for (uint n = 0; n < numMolInCavity[destBox]; n++) { + XYZArray mol(pLen[destBox][n]); + coordCurrRef.CopyRange(mol, pStart[destBox][n], 0, pLen[destBox][n]); + boxDimRef.UnwrapPBC(mol, destBox, comCurrRef.Get(molIndex[destBox][n])); + boxDimRef.WrapPBC(mol, sourceBox); + oldMol[destBox][n].SetCoords(coordCurrRef, pStart[destBox][n]); + // set coordinate of oldMol to newMol for large kind, later it will shift + // to cavityCenter + newMol[destBox][n].SetCoords(mol, 0); + // copy cavityMatrix of large kind in destBox for the old trial + oldMol[destBox][n].SetCavMatrix(cavityMatrix[destBox]); + // copy cavityMatrix of small kind in source for the new trial + newMol[destBox][n].SetCavMatrix(cavityMatrix[sourceBox]); + } + + // set cavity center and dimension for large kind + for (uint n = 0; n < numMolInCavity[destBox]; n++) { + // SetSeed(x, x, has cavity, COM is fixed, rotate around Backbone) + + // Inserting Large kind from destBox to the cavity in sourceBox + newMol[destBox][n].SetSeed(cavityCenter[sourceBox], cavity, true, true, + true); + // Set the atom of large molecule to be inserted in COM of cavity + newMol[destBox][n].SetBackBone(largeBB); + // perform rotational trial move around backbone for large kind in destBox + oldMol[destBox][n].SetSeed(cavityCenter[destBox], cavity, true, true, + true); + // Set the atom of large molecule to perform trial in COM of cavity + oldMol[destBox][n].SetBackBone(largeBB); + } + + // set cavity center and dimension for small large kind + for (uint n = 0; n < numMolInCavity[sourceBox]; n++) { + // SetSeed(x, x, has cavity, COM is fixed, rotate around Backbone) + + if (n == 0) { + // Inserting Small kind from source to the cavity in destBox + newMol[sourceBox][n].SetSeed(cavityCenter[destBox], cavity, true, true, + false); + // Perform random rotational trial move around COM of small kind in + // sourceBox + oldMol[sourceBox][n].SetSeed(cavityCenter[sourceBox], cavity, true, + true, false); + } else { + // Inserting Small kind from sourceBox to the cavity in destBox + newMol[sourceBox][n].SetSeed(cavityCenter[destBox], cavity, true, false, + false); + // Perform trial move for small kind in cavity in sourceBox + oldMol[sourceBox][n].SetSeed(cavityCenter[sourceBox], cavity, true, + false, false); + } + } + } + + GOMC_EVENT_STOP(1, GomcProfileEvent::PREP_MEMC); + return state; +} + +inline uint MoleculeExchange3Liq::Transform() { + GOMC_EVENT_START(1, GomcProfileEvent::TRANS_MEMC); + + // Calculate tail correction + W_tc = 1.0; + if (ffRef.useLRC) { + double delTC = 0.0; + for (uint b = 0; b < BOX_TOTAL; ++b) { + uint *kCount = new uint[molRef.kindsCount]; + for (uint k = 0; k < molRef.kindsCount; ++k) { + kCount[k] = molLookRef.NumKindInBox(k, b); + } + + // Moving small kind from sourceBox to destBox + // Moving large kind from destBox to sourceBox + if (b == sourceBox) { + kCount[kindIndex[sourceBox][0]] -= numMolInCavity[sourceBox]; + kCount[kindIndex[destBox][0]] += numMolInCavity[destBox]; + } else if (b == destBox) { + kCount[kindIndex[sourceBox][0]] += numMolInCavity[sourceBox]; + kCount[kindIndex[destBox][0]] -= numMolInCavity[destBox]; + } + tcNew[b].energy = calcEnRef.EnergyCorrection(b, kCount); + delTC += tcNew[b].energy - sysPotRef.boxEnergy[b].tailCorrection; + delete[] kCount; + } + W_tc = exp(-1.0 * ffRef.beta * delTC); + } + + // Calc Old energy of small molecule and delete it from sourceBox + // Remove the fixed COM small mol at the end because we insert it at first + for (uint n = numMolInCavity[sourceBox]; n > 0; --n) { + cellList.RemoveMol(molIndex[sourceBox][n - 1], sourceBox, coordCurrRef); + molRef.kinds[kindIndex[sourceBox][n - 1]].BuildIDOld( + oldMol[sourceBox][n - 1], molIndex[sourceBox][n - 1]); + // If we find overlap, we still need to move the molecules so we can + // reset things properly later, but we don't update the energy because + // we will reject the move + overlap |= newMol[sourceBox][n].HasOverlap(); + if (!overlap) { + // Add bonded energy because we don't consider it in DCRotate.cpp + oldMol[sourceBox][n - 1].AddEnergy( + calcEnRef.MoleculeIntra(oldMol[sourceBox][n - 1])); + } + } + + // Calc Old energy of large molecule and delete it from destBox + for (uint n = 0; n < numMolInCavity[destBox]; ++n) { + cellList.RemoveMol(molIndex[destBox][n], destBox, coordCurrRef); + molRef.kinds[kindIndex[destBox][n]].BuildGrowOld(oldMol[destBox][n], + molIndex[destBox][n]); + } + + // Insert small molecule to destBox and calc new energy + for (uint n = 0; n < numMolInCavity[sourceBox]; ++n) { + molRef.kinds[kindIndex[sourceBox][n]].BuildIDNew(newMol[sourceBox][n], + molIndex[sourceBox][n]); + this->ShiftMol(sourceBox, n, sourceBox, destBox); + cellList.AddMol(molIndex[sourceBox][n], destBox, coordCurrRef); + // If we find overlap, we still need to move the molecules so we can + // reset things properly later, but we don't update the energy because + // we will reject the move + overlap |= newMol[sourceBox][n].HasOverlap(); + if (!overlap) { + // Add bonded energy because we don't consider it in DCRotate.cpp + newMol[sourceBox][n].AddEnergy( + calcEnRef.MoleculeIntra(newMol[sourceBox][n])); + } + } + + // Insert large molecule to sourceBox and calc new energy + for (uint n = 0; n < numMolInCavity[destBox]; ++n) { + molRef.kinds[kindIndex[destBox][n]].BuildGrowNew(newMol[destBox][n], + molIndex[destBox][n]); + this->ShiftMol(destBox, n, destBox, sourceBox); + cellList.AddMol(molIndex[destBox][n], sourceBox, coordCurrRef); + overlap |= newMol[destBox][n].HasOverlap(); + } + + GOMC_EVENT_STOP(1, GomcProfileEvent::TRANS_MEMC); + return mv::fail_state::NO_FAIL; +} + +inline void MoleculeExchange3Liq::CalcEn() { + GOMC_EVENT_START(1, GomcProfileEvent::CALC_EN_MEMC); + W_recip = 1.0; + correct_oldA = 0.0, correct_newA = 0.0; + self_oldA = 0.0, self_newA = 0.0; + correct_oldB = 0.0, correct_newB = 0.0; + self_oldB = 0.0, self_newB = 0.0; + recipDest = 0.0, recipSource = 0.0; + + if (!overlap) { + for (uint n = 0; n < numMolInCavity[sourceBox]; n++) { + correct_newA += calcEwald->SwapCorrection(newMol[sourceBox][n]); + correct_oldA += calcEwald->SwapCorrection(oldMol[sourceBox][n]); + self_newA += calcEwald->SwapSelf(newMol[sourceBox][n]); + self_oldA += calcEwald->SwapSelf(oldMol[sourceBox][n]); + } + recipDest = calcEwald->MolExchangeReciprocal( + newMol[sourceBox], oldMol[destBox], molIndex[sourceBox], + molIndex[destBox], true); + + for (uint n = 0; n < numMolInCavity[destBox]; n++) { + correct_newB += calcEwald->SwapCorrection(newMol[destBox][n]); + correct_oldB += calcEwald->SwapCorrection(oldMol[destBox][n]); + self_newB += calcEwald->SwapSelf(newMol[destBox][n]); + self_oldB += calcEwald->SwapSelf(oldMol[destBox][n]); + } + recipSource = calcEwald->MolExchangeReciprocal( + newMol[destBox], oldMol[sourceBox], molIndex[destBox], + molIndex[sourceBox], true); + + // need to contribute the self and correction energy + W_recip = exp(-1.0 * ffRef.beta * + (recipSource + recipDest + correct_newA - correct_oldA + + correct_newB - correct_oldB + self_newA - self_oldA + + self_newB - self_oldB)); + } + GOMC_EVENT_STOP(1, GomcProfileEvent::CALC_EN_MEMC); +} + +inline double MoleculeExchange3Liq::GetCoeff() const { +#if ENSEMBLE == GEMC + double ratioM = numTypeASource * numTypeBDest / + ((numTypeBSource + 1.0) * (numTypeADest + exchangeRatio)); + double ratioF = + num::Factorial(totalMolInCavity[sourceBox] - 1) / + (num::Factorial(totalMolInCavity[destBox], exchangeRatio - 1) * + num::Factorial(totalMolInCavity[sourceBox] - exchangeRatio)); + + // subVolume will cancel out + return ratioF * ratioM; +#elif ENSEMBLE == GCMC + if (ffRef.isFugacity) { + if (sourceBox == mv::BOX0) { + // Insert Large molecule + double delA = molRef.kinds[kindIndex[sourceBox][0]].chemPot * + numMolInCavity[sourceBox]; + double insB = + molRef.kinds[kindIndex[destBox][0]].chemPot * numMolInCavity[destBox]; + double ratioF = + num::Factorial(totalMolInCavity[sourceBox] - 1) / + num::Factorial(totalMolInCavity[sourceBox] - exchangeRatio); + double ratioM = numTypeASource / (numTypeBSource + 1.0); + return (insB / delA) * ratioF * ratioM / pow(volCav, exchangeRatio - 1); + } else { + // Delete Large Molecule + double insA = molRef.kinds[kindIndex[sourceBox][0]].chemPot * + numMolInCavity[sourceBox]; + double delB = + molRef.kinds[kindIndex[destBox][0]].chemPot * numMolInCavity[destBox]; + double ratioF = + num::Factorial(totalMolInCavity[destBox]) / + num::Factorial(totalMolInCavity[destBox] + exchangeRatio - 1); + double ratioM = numTypeBDest / (numTypeADest + exchangeRatio); + return (insA / delB) * ratioF * ratioM * pow(volCav, exchangeRatio - 1); + } + } else { + if (sourceBox == mv::BOX0) { + // Insert Large molecule + double delA = (-BETA * molRef.kinds[kindIndex[sourceBox][0]].chemPot * + numMolInCavity[sourceBox]); + double insB = (BETA * molRef.kinds[kindIndex[destBox][0]].chemPot * + numMolInCavity[destBox]); + double ratioF = + num::Factorial(totalMolInCavity[sourceBox] - 1) / + num::Factorial(totalMolInCavity[sourceBox] - exchangeRatio); + double ratioM = numTypeASource / (numTypeBSource + 1.0); + return exp(delA + insB) * ratioF * ratioM / + pow(volCav, exchangeRatio - 1); + } else { + // Delete Large Molecule + double insA = (BETA * molRef.kinds[kindIndex[sourceBox][0]].chemPot * + numMolInCavity[sourceBox]); + double delB = (-BETA * molRef.kinds[kindIndex[destBox][0]].chemPot * + numMolInCavity[destBox]); + double ratioF = + num::Factorial(totalMolInCavity[destBox]) / + num::Factorial(totalMolInCavity[destBox] + exchangeRatio - 1); + double ratioM = numTypeBDest / (numTypeADest + exchangeRatio); + return exp(insA + delB) * ratioF * ratioM * + pow(volCav, exchangeRatio - 1); + } + } +#endif +} + +inline void MoleculeExchange3Liq::ShiftMol(uint box, const uint n, + const uint from, const uint to) { + + // Shift kind in box, from to box + newMol[box][n].GetCoords().CopyRange(coordCurrRef, 0, pStart[box][n], + pLen[box][n]); + comCurrRef.SetNew(molIndex[box][n], to); + molLookRef.ShiftMolBox(molIndex[box][n], from, to, kindIndex[box][n]); +} + +inline void MoleculeExchange3Liq::RecoverMol(uint box, const uint n, + const uint from, const uint to) { + XYZArray mol(pLen[box][n]); + oldMol[box][n].GetCoords().CopyRange(mol, 0, 0, pLen[box][n]); + boxDimRef.WrapPBC(mol, to); + mol.CopyRange(coordCurrRef, 0, pStart[box][n], pLen[box][n]); + comCurrRef.SetNew(molIndex[box][n], to); + molLookRef.ShiftMolBox(molIndex[box][n], from, to, kindIndex[box][n]); +} + +inline void MoleculeExchange3Liq::Accept(const uint rejectState, + const ulong step) { + GOMC_EVENT_START(1, GomcProfileEvent::ACC_MEMC); + bool result = !overlap; + + // If we didn't skip the move calculation + if (rejectState == mv::fail_state::NO_FAIL) { + // If there is no overlap then calculate if we should accept the move based + // on the coefficient and our random value + if (result) { + double molTransCoeff = GetCoeff(); + double Wrat = W_tc * W_recip; + + for (uint n = 0; n < numMolInCavity[sourceBox]; n++) { + Wrat *= + newMol[sourceBox][n].GetWeight() / oldMol[sourceBox][n].GetWeight(); + } + + for (uint n = 0; n < numMolInCavity[destBox]; n++) { + Wrat *= newMol[destBox][n].GetWeight() / oldMol[destBox][n].GetWeight(); + } + + result = prng() < molTransCoeff * Wrat; + } + + if (result) { + // Add tail corrections + sysPotRef.boxEnergy[sourceBox].tailCorrection = tcNew[sourceBox].energy; + sysPotRef.boxEnergy[destBox].tailCorrection = tcNew[destBox].energy; + + // Add rest of energy. + for (uint n = 0; n < numMolInCavity[destBox]; n++) { + sysPotRef.boxEnergy[sourceBox] += newMol[destBox][n].GetEnergy(); + sysPotRef.boxEnergy[destBox] -= oldMol[destBox][n].GetEnergy(); + } + + for (uint n = 0; n < numMolInCavity[sourceBox]; n++) { + sysPotRef.boxEnergy[sourceBox] -= oldMol[sourceBox][n].GetEnergy(); + sysPotRef.boxEnergy[destBox] += newMol[sourceBox][n].GetEnergy(); + } + + // Add Reciprocal energy + sysPotRef.boxEnergy[sourceBox].recip += recipSource; + sysPotRef.boxEnergy[destBox].recip += recipDest; + // Add correction energy + sysPotRef.boxEnergy[sourceBox].correction -= correct_oldA; + sysPotRef.boxEnergy[sourceBox].correction += correct_newB; + sysPotRef.boxEnergy[destBox].correction += correct_newA; + sysPotRef.boxEnergy[destBox].correction -= correct_oldB; + // Add self energy + sysPotRef.boxEnergy[sourceBox].self -= self_oldA; + sysPotRef.boxEnergy[sourceBox].self += self_newB; + sysPotRef.boxEnergy[destBox].self += self_newA; + sysPotRef.boxEnergy[destBox].self -= self_oldB; + + // If recip energy is unchanged, the SumI and SumR arrays are unchanged + if (recipSource != 0.0 || recipDest != 0.0) { + calcEwald->UpdateRecip(sourceBox); + calcEwald->UpdateRecip(destBox); + } + + // small and large molecule have already been transferred to destBox and + // added to cellList, so don't need to update the cellList + + // Recalculate total + // + // Retotal + sysPotRef.Total(); + + // Update the velocity + for (uint n = 0; n < numMolInCavity[destBox]; n++) { + velocity.UpdateMolVelocity(molIndex[destBox][n], sourceBox); + } + for (uint n = 0; n < numMolInCavity[sourceBox]; n++) { + velocity.UpdateMolVelocity(molIndex[sourceBox][n], destBox); + } + + } else { + // transfer back small molecule kind from destBox to source + for (uint n = 0; n < numMolInCavity[sourceBox]; n++) { + cellList.RemoveMol(molIndex[sourceBox][n], destBox, coordCurrRef); + this->RecoverMol(sourceBox, n, destBox, sourceBox); + cellList.AddMol(molIndex[sourceBox][n], sourceBox, coordCurrRef); + } + // transfer back large molecule kind from sourceBox to dest + for (uint n = 0; n < numMolInCavity[destBox]; n++) { + cellList.RemoveMol(molIndex[destBox][n], sourceBox, coordCurrRef); + this->RecoverMol(destBox, n, sourceBox, destBox); + cellList.AddMol(molIndex[destBox][n], destBox, coordCurrRef); + } + } + } else { + // else we didn't even try because we knew it would fail + result = false; + } + + moveSetRef.Update(mv::MEMC, result, sourceBox); + moveSetRef.Update(mv::MEMC, result, destBox); + + // If we consider total acceptance of S->L and L->S + AcceptKind(result, kindS + kindL * molRef.GetKindsCount(), sourceBox); + AcceptKind(result, kindS + kindL * molRef.GetKindsCount(), destBox); + + GOMC_EVENT_STOP(1, GomcProfileEvent::ACC_MEMC); +} + +#endif + +#endif diff --git a/src/moves/MoleculeTransfer.h b/src/moves/MoleculeTransfer.h index da155d3d4..8e9c10269 100644 --- a/src/moves/MoleculeTransfer.h +++ b/src/moves/MoleculeTransfer.h @@ -1,30 +1,28 @@ -/******************************************************************************* -GPU OPTIMIZED MONTE CARLO (GOMC) 2.70 -Copyright (C) 2018 GOMC Group -A copy of the GNU General Public License can be found in the COPYRIGHT.txt -along with this program, also can be found at . -********************************************************************************/ +/****************************************************************************** +GPU OPTIMIZED MONTE CARLO (GOMC) Copyright (C) GOMC Group +A copy of the MIT License can be found in License.txt with this program or at +. +******************************************************************************/ #ifndef MOLCULETRANSFER_H #define MOLCULETRANSFER_H -#if ENSEMBLE==GCMC || ENSEMBLE==GEMC +#if ENSEMBLE == GCMC || ENSEMBLE == GEMC #include "MoveBase.h" #include "TrialMol.h" -//#define DEBUG_MOVES +// #define DEBUG_MOVES -class MoleculeTransfer : public MoveBase -{ +class MoleculeTransfer : public MoveBase { public: - - MoleculeTransfer(System &sys, StaticVals const& statV) : - MoveBase(sys, statV), molLookRef(sys.molLookupRef), - ffRef(statV.forcefield) {} + MoleculeTransfer(System &sys, StaticVals const &statV) + : MoveBase(sys, statV), molLookRef(sys.molLookupRef), + ffRef(statV.forcefield) {} virtual uint Prep(const double subDraw, const double movPerc); // To relax the system in NE_MTMC move - virtual uint PrepNEMTMC(const uint box, const uint midx = 0, const uint kidx = 0) { + virtual uint PrepNEMTMC(const uint box, const uint midx = 0, + const uint kidx = 0) { return mv::fail_state::NO_FAIL; } virtual uint Transform(); @@ -33,7 +31,6 @@ class MoleculeTransfer : public MoveBase virtual void PrintAcceptKind(); private: - double GetCoeff() const; uint GetBoxPairAndMol(const double subDraw, const double movPerc); MolPick molPick; @@ -45,17 +42,18 @@ class MoleculeTransfer : public MoveBase double correct_old, correct_new, self_old, self_new; cbmc::TrialMol oldMol, newMol; Intermolecular tcLose, tcGain, recipLose, recipGain; - MoleculeLookup & molLookRef; - Forcefield const& ffRef; + MoleculeLookup &molLookRef; + Forcefield const &ffRef; }; -void MoleculeTransfer::PrintAcceptKind() -{ - for(uint k = 0; k < molRef.GetKindsCount(); k++) { - printf("%-30s %-5s ", "% Accepted Mol-Transfer ", molRef.kinds[k].name.c_str()); - for(uint b = 0; b < BOX_TOTAL; b++) { - if(moveSetRef.GetTrial(b, mv::MOL_TRANSFER, k) > 0) - printf("%10.5f ", (100.0 * moveSetRef.GetAccept(b, mv::MOL_TRANSFER, k))); +void MoleculeTransfer::PrintAcceptKind() { + for (uint k = 0; k < molRef.GetKindsCount(); k++) { + printf("%-30s %-5s ", "% Accepted Mol-Transfer ", + molRef.kinds[k].name.c_str()); + for (uint b = 0; b < BOX_TOTAL; b++) { + if (moveSetRef.GetTrial(b, mv::MOL_TRANSFER, k) > 0) + printf("%10.5f ", + (100.0 * moveSetRef.GetAccept(b, mv::MOL_TRANSFER, k))); else printf("%10.5f ", 0.0); } @@ -63,16 +61,16 @@ void MoleculeTransfer::PrintAcceptKind() } } -inline uint MoleculeTransfer::GetBoxPairAndMol(const double subDraw, const double movPerc) -{ +inline uint MoleculeTransfer::GetBoxPairAndMol(const double subDraw, + const double movPerc) { // Need to call a function to pick a molecule that is not fixed but cannot be // swap between boxes. (beta != 1, beta !=2) uint state = prng.PickMolAndBoxPair2(molIndex, kindIndex, sourceBox, destBox, subDraw, movPerc); #if ENSEMBLE == GCMC - if(state == mv::fail_state::NO_MOL_OF_KIND_IN_BOX && sourceBox == mv::BOX1) { - std::cout << "Error: There are no molecules of kind " << - molRef.kinds[kindIndex].name << " left in reservoir.\n"; + if (state == mv::fail_state::NO_MOL_OF_KIND_IN_BOX && sourceBox == mv::BOX1) { + std::cout << "Error: There are no molecules of kind " + << molRef.kinds[kindIndex].name << " left in reservoir.\n"; exit(EXIT_FAILURE); } #endif @@ -84,8 +82,7 @@ inline uint MoleculeTransfer::GetBoxPairAndMol(const double subDraw, const doubl return state; } -inline uint MoleculeTransfer::Prep(const double subDraw, const double movPerc) -{ +inline uint MoleculeTransfer::Prep(const double subDraw, const double movPerc) { GOMC_EVENT_START(1, GomcProfileEvent::PREP_SWAP); overlap = false; uint state = GetBoxPairAndMol(subDraw, movPerc); @@ -98,9 +95,7 @@ inline uint MoleculeTransfer::Prep(const double subDraw, const double movPerc) return state; } - -inline uint MoleculeTransfer::Transform() -{ +inline uint MoleculeTransfer::Transform() { GOMC_EVENT_START(1, GomcProfileEvent::TRANS_SWAP); cellList.RemoveMol(molIndex, sourceBox, coordCurrRef); molRef.kinds[kindIndex].Build(oldMol, newMol, molIndex); @@ -109,8 +104,7 @@ inline uint MoleculeTransfer::Transform() return mv::fail_state::NO_FAIL; } -inline void MoleculeTransfer::CalcEn() -{ +inline void MoleculeTransfer::CalcEn() { GOMC_EVENT_START(1, GomcProfileEvent::CALC_EN_SWAP); W_tc = 1.0; W_recip = 1.0; @@ -130,28 +124,25 @@ inline void MoleculeTransfer::CalcEn() correct_old = calcEwald->SwapCorrection(oldMol); self_new = calcEwald->SwapSelf(newMol); self_old = calcEwald->SwapSelf(oldMol); - //SwapDestRecip must be called first to backup the cosMol and sinMol - recipGain.energy = - calcEwald->SwapDestRecip(newMol, destBox, molIndex); - recipLose.energy = - calcEwald->SwapSourceRecip(oldMol, sourceBox, molIndex); - //need to contribute the self and correction energy - W_recip = exp(-1.0 * ffRef.beta * (recipGain.energy + recipLose.energy + - correct_new - correct_old + - self_new - self_old)); + // SwapDestRecip must be called first to backup the cosMol and sinMol + recipGain.energy = calcEwald->SwapDestRecip(newMol, destBox, molIndex); + recipLose.energy = calcEwald->SwapSourceRecip(oldMol, sourceBox, molIndex); + // need to contribute the self and correction energy + W_recip = exp(-1.0 * ffRef.beta * + (recipGain.energy + recipLose.energy + correct_new - + correct_old + self_new - self_old)); } GOMC_EVENT_STOP(1, GomcProfileEvent::CALC_EN_SWAP); } -inline double MoleculeTransfer::GetCoeff() const -{ +inline double MoleculeTransfer::GetCoeff() const { #if ENSEMBLE == GEMC return (double)(molLookRef.NumKindInBoxSwappable(kindIndex, sourceBox)) / (double)(molLookRef.NumKindInBoxSwappable(kindIndex, destBox) + 1) * boxDimRef.volume[destBox] * boxDimRef.volInv[sourceBox]; #elif ENSEMBLE == GCMC - if (sourceBox == mv::BOX0) { //Delete case - if(ffRef.isFugacity) { + if (sourceBox == mv::BOX0) { // Delete case + if (ffRef.isFugacity) { return (double)(molLookRef.NumKindInBoxSwappable(kindIndex, sourceBox)) * boxDimRef.volInv[sourceBox] / (BETA * molRef.kinds[kindIndex].chemPot); @@ -160,63 +151,63 @@ inline double MoleculeTransfer::GetCoeff() const boxDimRef.volInv[sourceBox] * exp(-BETA * molRef.kinds[kindIndex].chemPot); } - } else { //Insertion case - if(ffRef.isFugacity) { + } else { // Insertion case + if (ffRef.isFugacity) { return boxDimRef.volume[destBox] / - (double)(molLookRef.NumKindInBoxSwappable(kindIndex, destBox) + 1) * + (double)(molLookRef.NumKindInBoxSwappable(kindIndex, destBox) + + 1) * (BETA * molRef.kinds[kindIndex].chemPot); } else { return boxDimRef.volume[destBox] / - (double)(molLookRef.NumKindInBoxSwappable(kindIndex, destBox) + 1) * + (double)(molLookRef.NumKindInBoxSwappable(kindIndex, destBox) + + 1) * exp(BETA * molRef.kinds[kindIndex].chemPot); } } #endif } -inline void MoleculeTransfer::Accept(const uint rejectState, const ulong step) -{ +inline void MoleculeTransfer::Accept(const uint rejectState, const ulong step) { GOMC_EVENT_START(1, GomcProfileEvent::ACC_SWAP); bool result; - //If we didn't skip the move calculation - if(rejectState == mv::fail_state::NO_FAIL) { + // If we didn't skip the move calculation + if (rejectState == mv::fail_state::NO_FAIL) { double molTransCoeff = GetCoeff(); double Wo = oldMol.GetWeight(); double Wn = newMol.GetWeight(); double Wrat = Wn / Wo * W_tc * W_recip; - //safety to make sure move will be rejected in overlap case - if(newMol.GetWeight() > SMALL_WEIGHT && !overlap) { + // safety to make sure move will be rejected in overlap case + if (newMol.GetWeight() > SMALL_WEIGHT && !overlap) { result = prng() < molTransCoeff * Wrat; } else result = false; - if(result) { - //Add tail corrections - sysPotRef.boxEnergy[sourceBox].tc += tcLose.energy; - sysPotRef.boxEnergy[destBox].tc += tcGain.energy; - //Add rest of energy. + if (result) { + // Add tail corrections + sysPotRef.boxEnergy[sourceBox].tailCorrection += tcLose.energy; + sysPotRef.boxEnergy[destBox].tailCorrection += tcGain.energy; + // Add rest of energy. sysPotRef.boxEnergy[sourceBox] -= oldMol.GetEnergy(); sysPotRef.boxEnergy[destBox] += newMol.GetEnergy(); - //Add Reciprocal energy + // Add Reciprocal energy sysPotRef.boxEnergy[sourceBox].recip += recipLose.energy; sysPotRef.boxEnergy[destBox].recip += recipGain.energy; - //Add correction energy + // Add correction energy sysPotRef.boxEnergy[sourceBox].correction -= correct_old; sysPotRef.boxEnergy[destBox].correction += correct_new; - //Add self energy + // Add self energy sysPotRef.boxEnergy[sourceBox].self -= self_old; sysPotRef.boxEnergy[destBox].self += self_new; - //Set coordinates, new COM; shift index to new box's list + // Set coordinates, new COM; shift index to new box's list newMol.GetCoords().CopyRange(coordCurrRef, 0, pStart, pLen); comCurrRef.SetNew(molIndex, destBox); - molLookRef.ShiftMolBox(molIndex, sourceBox, destBox, - kindIndex); + molLookRef.ShiftMolBox(molIndex, sourceBox, destBox, kindIndex); cellList.AddMol(molIndex, destBox, coordCurrRef); - //Zero out box energies to prevent small number - //errors in double. + // Zero out box energies to prevent small number + // errors in double. if (molLookRef.NumInBox(sourceBox) == 0) { sysPotRef.boxEnergy[sourceBox].Zero(); sysPotRef.boxVirial[sourceBox].Zero(); @@ -226,25 +217,28 @@ inline void MoleculeTransfer::Accept(const uint rejectState, const ulong step) sysPotRef.boxEnergy[sourceBox].real = 0; sysPotRef.boxVirial[sourceBox].real = 0; } + if (recipLose.energy != 0.0) { + calcEwald->UpdateRecip(sourceBox); + } + if (recipGain.energy != 0.0) { + calcEwald->UpdateRecip(destBox); + } - calcEwald->UpdateRecip(sourceBox); - calcEwald->UpdateRecip(destBox); - - //Retotal + // Retotal sysPotRef.Total(); // Update the velocity velocity.UpdateMolVelocity(molIndex, destBox); } else { cellList.AddMol(molIndex, sourceBox, coordCurrRef); - //when weight is 0, MolDestSwap() will not be executed, thus cos/sin - //molRef will not be changed. Also since no memcpy, doing restore - //results in memory overwrite + // when weight is 0, MolDestSwap() will not be executed, thus cos/sin + // molRef will not be changed. Also since no memcpy, doing restore + // results in memory overwrite if (newMol.GetWeight() > SMALL_WEIGHT && !overlap) { calcEwald->RestoreMol(molIndex); } } - } else //we didn't even try because we knew it would fail + } else // we didn't even try because we knew it would fail result = false; moveSetRef.Update(mv::MOL_TRANSFER, result, destBox, kindIndex); diff --git a/src/moves/MoveBase.h b/src/moves/MoveBase.h index 54de506e1..2e7b8b257 100644 --- a/src/moves/MoveBase.h +++ b/src/moves/MoveBase.h @@ -1,47 +1,43 @@ -/******************************************************************************* -GPU OPTIMIZED MONTE CARLO (GOMC) 2.70 -Copyright (C) 2018 GOMC Group -A copy of the GNU General Public License can be found in the COPYRIGHT.txt -along with this program, also can be found at . -********************************************************************************/ +/****************************************************************************** +GPU OPTIMIZED MONTE CARLO (GOMC) Copyright (C) GOMC Group +A copy of the MIT License can be found in License.txt with this program or at +. +******************************************************************************/ #ifndef TRANSFORMABLE_BASE_H #define TRANSFORMABLE_BASE_H -#include "BasicTypes.h" //For uint. -#include "Molecules.h" //For start +#include "BasicTypes.h" //For uint. #include "BoxDimensions.h" //For pbc wrapping #include "BoxDimensionsNonOrth.h" -#include "XYZArray.h" //Parent class -#include "MoveSettings.h" -#include "Coordinates.h" -#include "EnergyTypes.h" #include "COM.h" -#include "MoveConst.h" -#include "System.h" -#include "StaticVals.h" #include "CalculateEnergy.h" -#include "EwaldCached.h" +#include "Coordinates.h" +#include "EnergyTypes.h" #include "Ewald.h" -#include "NoEwald.h" -#include "MolPick.h" +#include "EwaldCached.h" #include "Forcefield.h" #include "GOMCEventsProfile.h" // for NVTX profiling +#include "MolPick.h" +#include "Molecules.h" //For start +#include "MoveConst.h" +#include "MoveSettings.h" +#include "NoEwald.h" +#include "StaticVals.h" +#include "System.h" #include "Velocity.h" +#include "XYZArray.h" //Parent class -class MoveBase -{ +class MoveBase { public: - - MoveBase(System & sys, StaticVals const& statV) : - moveSetRef(sys.moveSettings), sysPotRef(sys.potential), - coordCurrRef(sys.coordinates), comCurrRef(sys.com), - calcEnRef(sys.calcEnergy), atomForceRef(sys.atomForceRef), - molForceRef(sys.molForceRef), atomForceRecRef(sys.atomForceRecRef), - molForceRecRef(sys.molForceRecRef), velocity(sys.vel), prng(sys.prng), - boxDimRef(sys.boxDimRef), molRef(statV.mol), - BETA(statV.forcefield.beta), ewald(statV.forcefield.ewald), - cellList(sys.cellList) - { + MoveBase(System &sys, StaticVals const &statV) + : moveSetRef(sys.moveSettings), sysPotRef(sys.potential), + coordCurrRef(sys.coordinates), comCurrRef(sys.com), + calcEnRef(sys.calcEnergy), atomForceRef(sys.atomForceRef), + molForceRef(sys.molForceRef), atomForceRecRef(sys.atomForceRecRef), + molForceRecRef(sys.molForceRecRef), velocity(sys.vel), prng(sys.prng), + boxDimRef(sys.boxDimRef), molRef(statV.mol), + BETA(statV.forcefield.beta), ewald(statV.forcefield.ewald), + cellList(sys.cellList) { atomForceNew.Init(sys.atomForceRef.Count()); molForceNew.Init(sys.molForceRef.Count()); calcEwald = sys.GetEwald(); @@ -50,78 +46,78 @@ class MoveBase multiParticleEnabled = sys.statV.multiParticleEnabled; } - //Based on the random draw, determine the move kind, box, and + // Based on the random draw, determine the move kind, box, and //(if necessary) molecule kind. virtual uint Prep(const double subDraw, const double movPerc) = 0; // Setup the picked box and molecule to perform relaxation in NeMTMC move - virtual uint PrepNEMTMC(const uint box, const uint midx = 0, const uint kidx = 0) = 0; + virtual uint PrepNEMTMC(const uint box, const uint midx = 0, + const uint kidx = 0) = 0; - //Note, in general this function is responsible for generating the new - //configuration to test. + // Note, in general this function is responsible for generating the new + // configuration to test. virtual uint Transform() = 0; - //In general, this function is responsible for calculating the - //energy of the system for the new trial configuration. + // In general, this function is responsible for calculating the + // energy of the system for the new trial configuration. virtual void CalcEn() = 0; - //This function carries out actions based on the internal acceptance state. + // This function carries out actions based on the internal acceptance state. virtual void Accept(const uint rejectState, const ulong step) = 0; - //This function carries out actions based on the internal acceptance state and - //molecule kind + // This function carries out actions based on the internal acceptance state + // and molecule kind - //This function print the internal acceptance state for each molecule kind + // This function print the internal acceptance state for each molecule kind virtual void PrintAcceptKind() = 0; virtual ~MoveBase() {} protected: uint subPick; - //If a single molecule move, this is set by the target. - MoveSettings & moveSetRef; - SystemPotential & sysPotRef; - Coordinates & coordCurrRef; - COM & comCurrRef; - CalculateEnergy & calcEnRef; - Ewald * calcEwald; - XYZArray& atomForceRef; + // If a single molecule move, this is set by the target. + MoveSettings &moveSetRef; + SystemPotential &sysPotRef; + Coordinates &coordCurrRef; + COM &comCurrRef; + CalculateEnergy &calcEnRef; + Ewald *calcEwald; + XYZArray &atomForceRef; XYZArray atomForceNew; - XYZArray& molForceRef; + XYZArray &molForceRef; XYZArray molForceNew; - XYZArray& atomForceRecRef; - XYZArray& molForceRecRef; - Velocity& velocity; + XYZArray &atomForceRecRef; + XYZArray &molForceRecRef; + Velocity &velocity; - PRNG & prng; - BoxDimensions & boxDimRef; - Molecules const& molRef; + PRNG &prng; + BoxDimensions &boxDimRef; + Molecules const &molRef; const double BETA; const bool ewald; - CellList& cellList; + CellList &cellList; bool molRemoved, fixBox0, overlap; bool multiParticleEnabled; }; -//Data needed for transforming a molecule's position via inter or intra box -//moves. -class MolTransformBase -{ +// Data needed for transforming a molecule's position via inter or intra box +// moves. +class MolTransformBase { protected: - uint GetBoxAndMol(PRNG & prng, Molecules const& molRef, - const double subDraw, const double movPerc); - void ReplaceWith(MolTransformBase const& other); + uint GetBoxAndMol(PRNG &prng, Molecules const &molRef, const double subDraw, + const double movPerc); + void ReplaceWith(MolTransformBase const &other); - //Box, molecule, and molecule kind + // Box, molecule, and molecule kind uint b, m, mk; uint pStart, pLen; - //Position + // Position XYZArray newMolPos; }; -inline uint MolTransformBase::GetBoxAndMol(PRNG & prng, Molecules const& molRef, - const double subDraw, const double movPerc) -{ +inline uint MolTransformBase::GetBoxAndMol(PRNG &prng, Molecules const &molRef, + const double subDraw, + const double movPerc) { #if ENSEMBLE == GCMC b = mv::BOX0; uint state = prng.PickMol(m, mk, b, subDraw, movPerc); @@ -129,7 +125,7 @@ inline uint MolTransformBase::GetBoxAndMol(PRNG & prng, Molecules const& molRef, uint state = prng.PickMolAndBox(m, mk, b, subDraw, movPerc); #endif pStart = pLen = 0; - if(state == mv::fail_state::NO_FAIL) { + if (state == mv::fail_state::NO_FAIL) { molRef.GetRangeStartLength(pStart, pLen, m); newMolPos.Uninit(); newMolPos.Init(pLen); @@ -137,8 +133,7 @@ inline uint MolTransformBase::GetBoxAndMol(PRNG & prng, Molecules const& molRef, return state; } -inline void MolTransformBase::ReplaceWith(MolTransformBase const& other) -{ +inline void MolTransformBase::ReplaceWith(MolTransformBase const &other) { m = other.m; mk = other.mk; b = other.b; diff --git a/src/moves/MultiParticle.h b/src/moves/MultiParticle.h index 8f602cbc7..3f0fdedd1 100644 --- a/src/moves/MultiParticle.h +++ b/src/moves/MultiParticle.h @@ -1,35 +1,33 @@ -/******************************************************************************* -GPU OPTIMIZED MONTE CARLO (GOMC) 2.70 -Copyright (C) 2018 GOMC Group -A copy of the GNU General Public License can be found in the COPYRIGHT.txt -along with this program, also can be found at . -********************************************************************************/ +/****************************************************************************** +GPU OPTIMIZED MONTE CARLO (GOMC) Copyright (C) GOMC Group +A copy of the MIT License can be found in License.txt with this program or at +. +******************************************************************************/ #ifndef MULTIPARTICLE_H #define MULTIPARTICLE_H #include "MoveBase.h" -#include "System.h" -#include "StaticVals.h" -#include -#include #include "Random123Wrapper.h" +#include "StaticVals.h" +#include "System.h" #ifdef GOMC_CUDA #include "TransformParticlesCUDAKernel.cuh" #include "VariablesCUDA.cuh" #endif +#include #define MIN_FORCE 1E-12 #define MAX_FORCE 30 -class MultiParticle : public MoveBase -{ +class MultiParticle : public MoveBase { public: - MultiParticle(System &sys, StaticVals const& statV); + MultiParticle(System &sys, StaticVals const &statV); ~MultiParticle() {} virtual uint Prep(const double subDraw, const double movPerc); // To relax the system in NE_MTMC move - virtual uint PrepNEMTMC(const uint box, const uint midx = 0, const uint kidx = 0); + virtual uint PrepNEMTMC(const uint box, const uint midx = 0, + const uint kidx = 0); virtual void CalcEn(); virtual uint Transform(); virtual void Accept(const uint rejectState, const ulong step); @@ -50,32 +48,37 @@ class MultiParticle : public MoveBase COM newCOMs; int moveType; bool allTranslate; + bool multiParticleLiquid, multiParticleGas; std::vector moleculeIndex; - const MoleculeLookup& molLookup; + std::vector inForceRange; + const MoleculeLookup &molLookup; #ifdef GOMC_CUDA VariablesCUDA *cudaVars; std::vector particleMol; #endif Random123Wrapper &r123wrapper; - const Molecules& mols; + const Molecules &mols; double GetCoeff(); + uint ChooseBox(); void CalculateTrialDistRot(); void RotateForceBiased(uint molIndex); void TranslateForceBiased(uint molIndex); + void RotateRandom(uint molIndex); + void TranslateRandom(uint molIndex); void SetMolInBox(uint box); - XYZ CalcRandomTransform(XYZ const &lb, double const max, uint molIndex); + XYZ CalcRandomTransform(bool &forceInRange, XYZ const &lb, double const max, + uint molIndex); double CalculateWRatio(XYZ const &lb_new, XYZ const &lb_old, XYZ const &k, double max); }; -inline MultiParticle::MultiParticle(System &sys, StaticVals const &statV) : - MoveBase(sys, statV), +inline MultiParticle::MultiParticle(System &sys, StaticVals const &statV) + : MoveBase(sys, statV), - newMolsPos(sys.boxDimRef, newCOMs, sys.molLookupRef, sys.prng, statV.mol), - newCOMs(sys.boxDimRef, newMolsPos, sys.molLookupRef, statV.mol), - molLookup(sys.molLookup), r123wrapper(sys.r123wrapper), mols(statV.mol) -{ + newMolsPos(sys.boxDimRef, newCOMs, sys.molLookupRef, sys.prng, statV.mol), + newCOMs(sys.boxDimRef, newMolsPos, sys.molLookupRef, statV.mol), + molLookup(sys.molLookup), r123wrapper(sys.r123wrapper), mols(statV.mol) { molTorqueRef.Init(sys.com.Count()); molTorqueNew.Init(sys.com.Count()); atomForceRecNew.Init(sys.coordinates.Count()); @@ -85,11 +88,12 @@ inline MultiParticle::MultiParticle(System &sys, StaticVals const &statV) : r_k.Init(sys.com.Count()); newMolsPos.Init(sys.coordinates.Count()); newCOMs.Init(sys.com.Count()); + inForceRange.resize(sys.com.Count(), false); // set default value for r_max, t_max, and lambda // the value of lambda is based on the paper lambda = 0.5; - for(uint b = 0; b < BOX_TOTAL; b++) { + for (uint b = 0; b < BOX_TOTAL; b++) { initMol[b] = false; } @@ -102,54 +106,52 @@ inline MultiParticle::MultiParticle(System &sys, StaticVals const &statV) : // If we have only one atom in each kind, it means all molecules // in the system are monoatomic allTranslate = (numAtomsPerKind == molLookup.GetNumKind()); - + multiParticleLiquid = sys.statV.multiParticleLiquid; + multiParticleGas = sys.statV.multiParticleGas; #ifdef GOMC_CUDA cudaVars = sys.statV.forcefield.particles->getCUDAVars(); uint maxAtomInMol = 0; - for(uint m = 0; m < mols.count; ++m) { - const MoleculeKind& molKind = mols.GetKind(m); - if(molKind.NumAtoms() > maxAtomInMol) + for (uint m = 0; m < mols.count; ++m) { + const MoleculeKind &molKind = mols.GetKind(m); + if (molKind.NumAtoms() > maxAtomInMol) maxAtomInMol = molKind.NumAtoms(); - for(uint a = 0; a < molKind.NumAtoms(); ++a) { + for (uint a = 0; a < molKind.NumAtoms(); ++a) { particleMol.push_back(m); } } #endif } -inline void MultiParticle::PrintAcceptKind() -{ +inline void MultiParticle::PrintAcceptKind() { printf("%-37s", "% Accepted MultiParticle "); - for(uint b = 0; b < BOX_TOTAL; b++) { + for (uint b = 0; b < BOX_TOTAL; b++) { printf("%10.5f ", 100.0 * moveSetRef.GetAccept(b, mv::MULTIPARTICLE)); } std::cout << std::endl; } - -inline void MultiParticle::SetMolInBox(uint box) -{ +inline void MultiParticle::SetMolInBox(uint box) { // NEED to check if atom is not fixed! #if ENSEMBLE == GCMC || ENSEMBLE == GEMC moleculeIndex.clear(); MoleculeLookup::box_iterator thisMol = molLookup.BoxBegin(box); MoleculeLookup::box_iterator end = molLookup.BoxEnd(box); - while(thisMol != end) { - //Make sure this molecule is not fixed in its position - if(!molLookup.IsFix(*thisMol)) { + while (thisMol != end) { + // Make sure this molecule is not fixed in its position + if (!molLookup.IsFix(*thisMol)) { moleculeIndex.push_back(*thisMol); } thisMol++; } #else - if(!initMol[box]) { + if (!initMol[box]) { moleculeIndex.clear(); MoleculeLookup::box_iterator thisMol = molLookup.BoxBegin(box); MoleculeLookup::box_iterator end = molLookup.BoxEnd(box); - while(thisMol != end) { - //Make sure this molecule is not fixed in its position - if(!molLookup.IsFix(*thisMol)) { + while (thisMol != end) { + // Make sure this molecule is not fixed in its position + if (!molLookup.IsFix(*thisMol)) { moleculeIndex.push_back(*thisMol); } thisMol++; @@ -159,12 +161,16 @@ inline void MultiParticle::SetMolInBox(uint box) initMol[box] = true; } -inline uint MultiParticle::Prep(const double subDraw, const double movPerc) -{ +inline uint MultiParticle::Prep(const double subDraw, const double movPerc) { GOMC_EVENT_START(1, GomcProfileEvent::PREP_MULTIPARTICLE); uint state = mv::fail_state::NO_FAIL; #if ENSEMBLE == GCMC bPick = mv::BOX0; +#elif ENSEMBLE == GEMC + if (multiParticleLiquid != multiParticleGas) // Only pick one of the two boxes + bPick = ChooseBox(); + else + prng.PickBox(bPick, subDraw, movPerc); #else prng.PickBox(bPick, subDraw, movPerc); #endif @@ -172,59 +178,81 @@ inline uint MultiParticle::Prep(const double subDraw, const double movPerc) // In each step, we perform either: // 1- All displacement move. // 2- All rotation move. - if(allTranslate) { + if (allTranslate) { moveType = mp::MPDISPLACE; } else { moveType = prng.randIntExc(mp::MPTOTALTYPES); } +#ifndef NDEBUG + if (moveType == mp::MPDISPLACE) + std::cout << " MultiParticle Displacement" << std::endl; + else if (moveType == mp::MPROTATE) + std::cout << " MultiParticle Rotation" << std::endl; + else + std::cout + << " MultiParticle move type not recognized! Update MultiParticle.h" + << std::endl; +#endif SetMolInBox(bPick); + // reset all inForceRange vector to false. + std::fill(inForceRange.begin(), inForceRange.end(), false); if (moleculeIndex.size() == 0) { - std::cout << "Warning: MultiParticle move can't move any molecules, Skipping...\n"; + std::cout << "Warning: MultiParticle move has no particles to move. " + "Skipping...\n"; state = mv::fail_state::NO_MOL_OF_KIND_IN_BOX; return state; } - //We don't use forces for non-MP moves, so we need to calculate them for the - //current system if any other moves, besides other MP moves, have been accepted. - //Or, if this is the first MP move, which is handled with the same flag. - if(moveSetRef.GetSingleMoveAccepted(bPick)) { + // We don't use forces for non-MP moves, so we need to calculate them for the + // current system if any other moves, besides other MP moves, have been + // accepted. Or, if this is the first MP move, which is handled with the same + // flag. + if (moveSetRef.GetSingleMoveAccepted(bPick)) { GOMC_EVENT_START(1, GomcProfileEvent::CALC_EN_MULTIPARTICLE); - //Copy ref reciprocal terms to new for calculation with old positions + // Copy ref reciprocal terms to new for calculation with old positions calcEwald->CopyRecip(bPick); - //Calculate long range electrostatic force for old positions - calcEwald->BoxForceReciprocal(coordCurrRef, atomForceRecRef, molForceRecRef, bPick); + // Calculate long range electrostatic force for old positions + calcEwald->BoxForceReciprocal(coordCurrRef, atomForceRecRef, molForceRecRef, + bPick); - //Calculate short range energy and force for old positions + // Calculate short range energy and force for old positions calcEnRef.BoxForce(sysPotRef, coordCurrRef, atomForceRef, molForceRef, boxDimRef, bPick); - if(moveType == mp::MPROTATE) { - //Calculate Torque for old positions - calcEnRef.CalculateTorque(moleculeIndex, coordCurrRef, comCurrRef, - atomForceRef, atomForceRecRef, molTorqueRef, bPick); - } + // Calculate Torque for old positions + calcEnRef.CalculateTorque(moleculeIndex, coordCurrRef, comCurrRef, + atomForceRef, atomForceRecRef, molTorqueRef, + bPick); sysPotRef.Total(); GOMC_EVENT_STOP(1, GomcProfileEvent::CALC_EN_MULTIPARTICLE); } coordCurrRef.CopyRange(newMolsPos, 0, 0, coordCurrRef.Count()); comCurrRef.CopyRange(newCOMs, 0, 0, comCurrRef.Count()); +#if ENSEMBLE == GCMC || ENSEMBLE == GEMC + atomForceRef.CopyRange(atomForceNew, 0, 0, atomForceNew.Count()); + molForceRef.CopyRange(molForceNew, 0, 0, molForceNew.Count()); + atomForceRecRef.CopyRange(atomForceRecNew, 0, 0, atomForceRecNew.Count()); + molForceRecRef.CopyRange(molForceRecNew, 0, 0, molForceRecNew.Count()); + molTorqueRef.CopyRange(molTorqueNew, 0, 0, molTorqueNew.Count()); +#endif + GOMC_EVENT_STOP(1, GomcProfileEvent::PREP_MULTIPARTICLE); return state; } // To relax the system in NE_MTMC move -inline uint MultiParticle::PrepNEMTMC(const uint box, const uint midx, const uint kidx) -{ +inline uint MultiParticle::PrepNEMTMC(const uint box, const uint midx, + const uint kidx) { GOMC_EVENT_START(1, GomcProfileEvent::PREP_MULTIPARTICLE); uint state = mv::fail_state::NO_FAIL; bPick = box; // In each step, we perform either: // 1- All displacement move. // 2- All rotation move. - if(allTranslate) { + if (allTranslate) { moveType = mp::MPDISPLACE; } else { moveType = prng.randIntExc(mp::MPTOTALTYPES); @@ -232,41 +260,74 @@ inline uint MultiParticle::PrepNEMTMC(const uint box, const uint midx, const uin SetMolInBox(bPick); if (moleculeIndex.size() == 0) { - std::cout << "Warning: MultiParticle move can't move any molecules, Skipping...\n"; + std::cout << "Warning: MultiParticle move has no particles to move. " + "Skipping...\n"; state = mv::fail_state::NO_MOL_OF_KIND_IN_BOX; return state; } - - //We don't use forces for non-MP moves, so we need to calculate them for the - //current system if any other moves, besides other MP moves, have been accepted. - //Or, if this is the first MP move, which is handled with the same flag. - if(moveSetRef.GetSingleMoveAccepted(bPick)) { - //Copy ref reciprocal terms to new for calculation with old positions + + // We don't use forces for non-MP moves, so we need to calculate them for the + // current system if any other moves, besides other MP moves, have been + // accepted. Or, if this is the first MP move, which is handled with the same + // flag. + if (moveSetRef.GetSingleMoveAccepted(bPick)) { + // Copy ref reciprocal terms to new for calculation with old positions calcEwald->CopyRecip(bPick); - //Calculate long range electrostatic force for old positions - calcEwald->BoxForceReciprocal(coordCurrRef, atomForceRecRef, molForceRecRef, bPick); + // Calculate long range electrostatic force for old positions + calcEwald->BoxForceReciprocal(coordCurrRef, atomForceRecRef, molForceRecRef, + bPick); - //Calculate short range energy and force for old positions + // Calculate short range energy and force for old positions calcEnRef.BoxForce(sysPotRef, coordCurrRef, atomForceRef, molForceRef, boxDimRef, bPick); - if(moveType == mp::MPROTATE) { - //Calculate Torque for old positions - calcEnRef.CalculateTorque(moleculeIndex, coordCurrRef, comCurrRef, - atomForceRef, atomForceRecRef, molTorqueRef, bPick); - } + // Calculate Torque for old positions + calcEnRef.CalculateTorque(moleculeIndex, coordCurrRef, comCurrRef, + atomForceRef, atomForceRecRef, molTorqueRef, + bPick); sysPotRef.Total(); } coordCurrRef.CopyRange(newMolsPos, 0, 0, coordCurrRef.Count()); comCurrRef.CopyRange(newCOMs, 0, 0, comCurrRef.Count()); +#if ENSEMBLE == GCMC || ENSEMBLE == GEMC + atomForceRef.CopyRange(atomForceNew, 0, 0, atomForceNew.Count()); + molForceRef.CopyRange(molForceNew, 0, 0, molForceNew.Count()); + atomForceRecRef.CopyRange(atomForceRecNew, 0, 0, atomForceRecNew.Count()); + molForceRecRef.CopyRange(molForceRecNew, 0, 0, molForceRecNew.Count()); + molTorqueRef.CopyRange(molTorqueNew, 0, 0, molTorqueNew.Count()); +#endif GOMC_EVENT_STOP(1, GomcProfileEvent::PREP_MULTIPARTICLE); return state; } -inline uint MultiParticle::Transform() -{ +inline uint MultiParticle::ChooseBox() { + double minDens = 1.0e20; + double maxDens = 0.0; + uint minB = 0, maxB = 0; + for (uint b = 0; b < BOX_TOTAL; ++b) { + double density = 0.0; + for (uint k = 0; k < molLookup.GetNumKind(); ++k) { + density += molLookup.NumKindInBox(k, b) * boxDimRef.volInv[b] * + molRef.kinds[k].molMass; + } + if (density > maxDens) { + maxDens = density; + maxB = b; + } + if (density < minDens) { + minDens = density; + minB = b; + } + } + if (multiParticleLiquid) + return maxB; + else + return minB; +} + +inline uint MultiParticle::Transform() { GOMC_EVENT_START(1, GomcProfileEvent::TRANS_MULTIPARTICLE); // Based on the reference force decide whether to displace or rotate each // individual particle. @@ -275,164 +336,191 @@ inline uint MultiParticle::Transform() // One CoM per molecule, so use this to set the vector size. std::vector isMoleculeInvolved(newCOMs.Count(), 0); // find the IDs of molecules in moleculeIndex - for(int m = 0; m < (int) moleculeIndex.size(); m++) { + for (int m = 0; m < (int)moleculeIndex.size(); m++) { int mol = moleculeIndex[m]; isMoleculeInvolved[mol] = 1; } // This kernel will calculate translation/rotation amount + shifting/rotating - if(moveType == mp::MPROTATE) { + if (moveType == mp::MPROTATE) { double r_max = moveSetRef.GetRMAX(bPick); - CallRotateParticlesGPU(cudaVars, isMoleculeInvolved, bPick, r_max, - molTorqueRef.x, molTorqueRef.y, molTorqueRef.z, - r123wrapper.GetStep(), r123wrapper.GetSeedValue(), - particleMol, atomForceRecNew.Count(), - molForceRecNew.Count(), boxDimRef.GetAxis(bPick).x, - boxDimRef.GetAxis(bPick).y, boxDimRef.GetAxis(bPick).z, - newMolsPos, newCOMs, lambda * BETA, r_k); + CallRotateParticlesGPU( + cudaVars, isMoleculeInvolved, bPick, r_max, molTorqueRef.x, + molTorqueRef.y, molTorqueRef.z, inForceRange, r123wrapper.GetStep(), + r123wrapper.GetKeyValue(), r123wrapper.GetSeedValue(), particleMol, + newMolsPos.Count(), newCOMs.Count(), boxDimRef.GetAxis(bPick).x, + boxDimRef.GetAxis(bPick).y, boxDimRef.GetAxis(bPick).z, newMolsPos, + newCOMs, lambda * BETA, r_k); } else { double t_max = moveSetRef.GetTMAX(bPick); - CallTranslateParticlesGPU(cudaVars, isMoleculeInvolved, bPick, t_max, - molForceRef.x, molForceRef.y, molForceRef.z, - r123wrapper.GetStep(), r123wrapper.GetSeedValue(), - particleMol, atomForceRecNew.Count(), - molForceRecNew.Count(), boxDimRef.GetAxis(bPick).x, - boxDimRef.GetAxis(bPick).y, boxDimRef.GetAxis(bPick).z, - newMolsPos, newCOMs, lambda * BETA, t_k, molForceRecRef); + CallTranslateParticlesGPU( + cudaVars, isMoleculeInvolved, bPick, t_max, molForceRef.x, + molForceRef.y, molForceRef.z, inForceRange, r123wrapper.GetStep(), + r123wrapper.GetKeyValue(), r123wrapper.GetSeedValue(), particleMol, + newMolsPos.Count(), newCOMs.Count(), boxDimRef.GetAxis(bPick).x, + boxDimRef.GetAxis(bPick).y, boxDimRef.GetAxis(bPick).z, newMolsPos, + newCOMs, lambda * BETA, t_k, molForceRecRef); } #else - CalculateTrialDistRot(); + // Calculate trial translate and rotate // move particles according to force and torque and store them in the new pos - if(moveType == mp::MPROTATE) { -#ifdef _OPENMP - #pragma omp parallel for default(none) + CalculateTrialDistRot(); #endif - for(int m = 0; m < (int) moleculeIndex.size(); m++) { - RotateForceBiased(moleculeIndex[m]); + + // Do error checking and skip if there is an invalid transform amount. + for (int m = 0; m < (int)moleculeIndex.size(); m++) { + uint molIndex = moleculeIndex[m]; + XYZ num; + if (moveType == mp::MPROTATE) // rotate + num = r_k.Get(molIndex); + else { // displace + num = t_k.Get(molIndex); + // check for PBC error and bad initial configuration + if (num > boxDimRef.GetHalfAxis(bPick)) { + std::cout << "Warning: Trial Displacement exceeds half the box length " + "in Multiparticle move!" + << std::endl; + std::cout << " Trial transformation vector: " << num + << std::endl; + std::cout << " Box Dimensions: " << boxDimRef.GetAxis(bPick) + << std::endl + << std::endl; + std::cout << "This might be due to a bad initial configuration, where " + "atoms of the molecules" + << std::endl + << "are too close to each other or overlap. Please " + "equilibrate your system using" + << std::endl + << "rigid body translation or rotation MC moves before using " + "the Multiparticle" + << std::endl + << "move." << std::endl + << std::endl; + state = mv::fail_state::NO_MOL_OF_KIND_IN_BOX; + break; + } } - } else { -#ifdef _OPENMP - #pragma omp parallel for default(none) -#endif - for(int m = 0; m < (int) moleculeIndex.size(); m++) { - TranslateForceBiased(moleculeIndex[m]); + if (!std::isfinite(num.Length())) { + std::cout << "Trial Displacement is not a finite number in MultiParticle"; + std::cout << " move.\nTrial transform: " << num; + state = mv::fail_state::NO_MOL_OF_KIND_IN_BOX; + break; } } -#endif GOMC_EVENT_STOP(1, GomcProfileEvent::TRANS_MULTIPARTICLE); return state; } -inline void MultiParticle::CalcEn() -{ +inline void MultiParticle::CalcEn() { GOMC_EVENT_START(1, GomcProfileEvent::CALC_EN_MULTIPARTICLE); // Calculate the new force and energy and we will compare that to the // reference values in Accept() function cellList.GridAll(boxDimRef, newMolsPos, molLookup); - //back up cached Fourier term + // back up cached Fourier term calcEwald->backupMolCache(); - //setup reciprocal vectors for new positions + // setup reciprocal vectors for new positions calcEwald->BoxReciprocalSums(bPick, newMolsPos); sysPotNew = sysPotRef; - //calculate short range energy and force + // calculate short range energy and force sysPotNew = calcEnRef.BoxForce(sysPotNew, newMolsPos, atomForceNew, molForceNew, boxDimRef, bPick); - //calculate long range electrostatic energy for new positions + // calculate long range electrostatic energy for new positions sysPotNew.boxEnergy[bPick].recip = calcEwald->BoxReciprocal(bPick, false); - //Calculate long range electrostatic force for new positions + // Calculate long range electrostatic force for new positions calcEwald->BoxForceReciprocal(newMolsPos, atomForceRecNew, molForceRecNew, bPick); - if(moveType == mp::MPROTATE) { - //Calculate Torque for new positions - calcEnRef.CalculateTorque(moleculeIndex, newMolsPos, newCOMs, atomForceNew, - atomForceRecNew, molTorqueNew, bPick); - } + // Calculate Torque for new positions + calcEnRef.CalculateTorque(moleculeIndex, newMolsPos, newCOMs, atomForceNew, + atomForceRecNew, molTorqueNew, bPick); + GOMC_EVENT_STOP(1, GomcProfileEvent::CALC_EN_MULTIPARTICLE); } -inline double MultiParticle::CalculateWRatio(XYZ const &lb_new, XYZ const &lb_old, - XYZ const &k, double max) -{ +inline double MultiParticle::CalculateWRatio(XYZ const &lb_new, + XYZ const &lb_old, XYZ const &k, + double max) { double w_ratio = 1.0; - XYZ lbmax = lb_old * max; - //If we used force to bias the displacement or rotation, we include it - if(std::abs(lbmax.x) > MIN_FORCE && std::abs(lbmax.x) < MAX_FORCE) { - w_ratio *= lb_new.x * exp(-lb_new.x * k.x) / (2.0 * sinh(lb_new.x * max)); - w_ratio /= lb_old.x * exp(lb_old.x * k.x) / (2.0 * sinh(lb_old.x * max)); - } - if(std::abs(lbmax.y) > MIN_FORCE && std::abs(lbmax.y) < MAX_FORCE) { - w_ratio *= lb_new.y * exp(-lb_new.y * k.y) / (2.0 * sinh(lb_new.y * max)); - w_ratio /= lb_old.y * exp(lb_old.y * k.y) / (2.0 * sinh(lb_old.y * max)); - } + w_ratio *= lb_new.x * exp(-lb_new.x * k.x) / (2.0 * sinh(lb_new.x * max)); + w_ratio /= lb_old.x * exp(lb_old.x * k.x) / (2.0 * sinh(lb_old.x * max)); - if(std::abs(lbmax.z) > MIN_FORCE && std::abs(lbmax.z) < MAX_FORCE) { - w_ratio *= lb_new.z * exp(-lb_new.z * k.z) / (2.0 * sinh(lb_new.z * max)); - w_ratio /= lb_old.z * exp(lb_old.z * k.z) / (2.0 * sinh(lb_old.z * max)); - } + w_ratio *= lb_new.y * exp(-lb_new.y * k.y) / (2.0 * sinh(lb_new.y * max)); + w_ratio /= lb_old.y * exp(lb_old.y * k.y) / (2.0 * sinh(lb_old.y * max)); + + w_ratio *= lb_new.z * exp(-lb_new.z * k.z) / (2.0 * sinh(lb_new.z * max)); + w_ratio /= lb_old.z * exp(lb_old.z * k.z) / (2.0 * sinh(lb_old.z * max)); return w_ratio; } -inline double MultiParticle::GetCoeff() -{ +inline double MultiParticle::GetCoeff() { // calculate (w_new->old/w_old->new) and return it. double w_ratio = 1.0; double lBeta = lambda * BETA; double r_max = moveSetRef.GetRMAX(bPick); double t_max = moveSetRef.GetTMAX(bPick); + if (moveType == mp::MPROTATE) { +#ifdef _OPENMP +#pragma omp parallel for default(none) shared(lBeta, r_max, t_max) \ + reduction(* : w_ratio) +#endif + for (int m = 0; m < (int)moleculeIndex.size(); m++) { + uint molNumber = moleculeIndex[m]; + // If force or torque was not in the range, no need to calculate weight + // ratio it's simply 1.0 + if (inForceRange[molNumber]) { + // rotate: lbt_old, lbt_new are lambda * BETA * torque + XYZ lbt_old = molTorqueRef.Get(molNumber) * lBeta; + XYZ lbt_new = molTorqueNew.Get(molNumber) * lBeta; + w_ratio *= CalculateWRatio(lbt_new, lbt_old, r_k.Get(molNumber), r_max); + } + } + } else { #ifdef _OPENMP - #pragma omp parallel for default(none) shared(lBeta, r_max, t_max) reduction(*:w_ratio) +#pragma omp parallel for default(none) shared(lBeta, r_max, t_max) \ + reduction(* : w_ratio) #endif - for(int m = 0; m < (int) moleculeIndex.size(); m++) { - uint molNumber = moleculeIndex[m]; - if(moveType == mp::MPROTATE) { - // rotate: lbt_old, lbt_new are lambda * BETA * torque - XYZ lbt_old = molTorqueRef.Get(molNumber) * lBeta; - XYZ lbt_new = molTorqueNew.Get(molNumber) * lBeta; - w_ratio *= CalculateWRatio(lbt_new, lbt_old, r_k.Get(molNumber), r_max); - } else { - // displace: lbf_old, lbf_new are lambda * BETA * force - XYZ lbf_old = (molForceRef.Get(molNumber) + molForceRecRef.Get(molNumber)) * - lBeta; - XYZ lbf_new = (molForceNew.Get(molNumber) + molForceRecNew.Get(molNumber)) * - lBeta; - w_ratio *= CalculateWRatio(lbf_new, lbf_old, t_k.Get(molNumber), t_max); + for (int m = 0; m < (int)moleculeIndex.size(); m++) { + uint molNumber = moleculeIndex[m]; + // If force or torque was not in the range, no need to calculate weight + // ratio it's simply 1.0 + if (inForceRange[molNumber]) { + // displace: lbf_old, lbf_new are lambda * BETA * force + XYZ lbf_old = + (molForceRef.Get(molNumber) + molForceRecRef.Get(molNumber)) * + lBeta; + XYZ lbf_new = + (molForceNew.Get(molNumber) + molForceRecNew.Get(molNumber)) * + lBeta; + w_ratio *= CalculateWRatio(lbf_new, lbf_old, t_k.Get(molNumber), t_max); + } } } - // In case where force or torque is a large negative number (ex. -800) - // the exp value becomes inf. In these situations we have to return 0 to - // reject the move - // if(!std::isfinite(w_ratio)) { - // // This error can be removed later on once we know this part actually works. - // std::cout << "w_ratio is not a finite number. Auto-rejecting move.\n"; - // return 0.0; - // } + // In case where force or torque is a large negative number (ex. -800) the + // exp value becomes inf. In these situations we return 0.0 to reject the move + if (!std::isfinite(w_ratio)) { + w_ratio = 0.0; + } + return w_ratio; } -inline void MultiParticle::Accept(const uint rejectState, const ulong step) -{ +inline void MultiParticle::Accept(const uint rejectState, const ulong step) { GOMC_EVENT_START(1, GomcProfileEvent::ACC_MULTIPARTICLE); // Here we compare the values of reference and trial and decide whether to // accept or reject the move double MPCoeff = GetCoeff(); - double delta_energy = sysPotNew.boxEnergy[bPick].real - sysPotRef.boxEnergy[bPick].real; - delta_energy += sysPotNew.boxEnergy[bPick].inter - sysPotRef.boxEnergy[bPick].inter; - delta_energy += sysPotNew.boxEnergy[bPick].recip - sysPotRef.boxEnergy[bPick].recip; - double uBoltz = exp(-BETA * delta_energy); - + double uBoltz = exp(-BETA * (sysPotNew.Total() - sysPotRef.Total())); double accept = MPCoeff * uBoltz; - double pr = prng(); + double pr = r123wrapper.GetRandomNumber(newCOMs.Count()); bool result = (rejectState == mv::fail_state::NO_FAIL) && pr < accept; - if(result) { - sysPotNew.Total(); + if (result) { sysPotRef = sysPotNew; swap(coordCurrRef, newMolsPos); swap(comCurrRef, newCOMs); @@ -440,9 +528,7 @@ inline void MultiParticle::Accept(const uint rejectState, const ulong step) swap(atomForceRef, atomForceNew); swap(molForceRecRef, molForceRecNew); swap(atomForceRecRef, atomForceRecNew); - // molTorqueRef is computed only for rotate move - if (moveType == mp::MPROTATE) - swap(molTorqueRef, molTorqueNew); + swap(molTorqueRef, molTorqueNew); // Update reciprocal value calcEwald->UpdateRecip(bPick); // Update the velocity in box @@ -457,70 +543,79 @@ inline void MultiParticle::Accept(const uint rejectState, const ulong step) GOMC_EVENT_STOP(1, GomcProfileEvent::ACC_MULTIPARTICLE); } -inline XYZ MultiParticle::CalcRandomTransform(XYZ const &lb, double const max, uint molIndex) -{ +inline XYZ MultiParticle::CalcRandomTransform(bool &forceInRange, XYZ const &lb, + double const max, uint molIndex) { XYZ lbmax = lb * max; - XYZ num, randnums; - randnums = r123wrapper.GetRandomCoords(molIndex); - if(std::abs(lbmax.x) > MIN_FORCE && std::abs(lbmax.x) < MAX_FORCE) { - num.x = log(exp(-1.0 * lbmax.x) + 2 * randnums.x * sinh(lbmax.x)) / lb.x; - } else { - double rr = randnums.x * 2.0 - 1.0; - num.x = max * rr; - } - - if(std::abs(lbmax.y) > MIN_FORCE && std::abs(lbmax.y) < MAX_FORCE) { - num.y = log(exp(-1.0 * lbmax.y) + 2 * randnums.y * sinh(lbmax.y)) / lb.y; - } else { - double rr = randnums.y * 2.0 - 1.0; - num.y = max * rr; - } - - if(std::abs(lbmax.z) > MIN_FORCE && std::abs(lbmax.z) < MAX_FORCE) { - num.z = log(exp(-1.0 * lbmax.z) + 2 * randnums.z * sinh(lbmax.z)) / lb.z; - } else { - double rr = randnums.z * 2.0 - 1.0; - num.z = max * rr; - } - - if(num.Length() >= boxDimRef.axis.Min(bPick)) { - std::cout << "Trial Displacement exceeds half of the box length in MultiParticle move.\n"; - std::cout << "Trial transform: " << num; - exit(EXIT_FAILURE); - } else if (!std::isfinite(num.Length())) { - std::cout << "Trial Displacement is not a finite number in MultiParticle move.\n"; - std::cout << "Trial transform: " << num; - exit(EXIT_FAILURE); + // XYZ default constructor initializes to (0.0, 0.0, 0.0) + XYZ val; + forceInRange = + std::abs(lbmax.x) > MIN_FORCE && std::abs(lbmax.x) < MAX_FORCE && + std::abs(lbmax.y) > MIN_FORCE && std::abs(lbmax.y) < MAX_FORCE && + std::abs(lbmax.z) > MIN_FORCE && std::abs(lbmax.z) < MAX_FORCE; + + if (forceInRange) { + XYZ randnums = r123wrapper.GetRandomCoords(molIndex); + val.x = log(exp(-1.0 * lbmax.x) + 2.0 * randnums.x * sinh(lbmax.x)) / lb.x; + val.y = log(exp(-1.0 * lbmax.y) + 2.0 * randnums.y * sinh(lbmax.y)) / lb.y; + val.z = log(exp(-1.0 * lbmax.z) + 2.0 * randnums.z * sinh(lbmax.z)) / lb.z; } - // We can possibly bound them - return num; + return val; } -inline void MultiParticle::CalculateTrialDistRot() -{ - uint m, molIndex; +inline void MultiParticle::CalculateTrialDistRot() { double r_max = moveSetRef.GetRMAX(bPick); double t_max = moveSetRef.GetTMAX(bPick); - XYZ lbf; // lambda * BETA * force * maxTranslate - XYZ lbt; // lambda * BETA * torque * maxRotation - - for(m = 0; m < moleculeIndex.size(); m++) { - molIndex = moleculeIndex[m]; - - if(moveType == mp::MPROTATE) { // rotate - lbt = molTorqueRef.Get(molIndex) * lambda * BETA; - r_k.Set(molIndex, CalcRandomTransform(lbt, r_max, molIndex)); - } else { // displace - lbf = (molForceRef.Get(molIndex) + molForceRecRef.Get(molIndex)) * - lambda * BETA; - t_k.Set(molIndex, CalcRandomTransform(lbf, t_max, molIndex)); + + if (moveType == mp::MPROTATE) { // rotate + double *x = r_k.x; + double *y = r_k.y; + double *z = r_k.z; +#ifdef _OPENMP +#pragma omp parallel for default(none) shared(r_max, x, y, z) +#endif + for (uint m = 0; m < moleculeIndex.size(); m++) { + uint molIndex = moleculeIndex[m]; + XYZ lbt = molTorqueRef.Get(molIndex) * lambda * BETA; + bool forceInRange; + XYZ val = CalcRandomTransform(forceInRange, lbt, r_max, molIndex); + x[molIndex] = val.x; + y[molIndex] = val.y; + z[molIndex] = val.z; + inForceRange[molIndex] = forceInRange; + if (forceInRange) { + RotateForceBiased(molIndex); + } else { + RotateRandom(molIndex); + } + } + } else { // displace + double *x = t_k.x; + double *y = t_k.y; + double *z = t_k.z; +#ifdef _OPENMP +#pragma omp parallel for default(none) shared(t_max, x, y, z) +#endif + for (uint m = 0; m < moleculeIndex.size(); m++) { + uint molIndex = moleculeIndex[m]; + XYZ lbf = (molForceRef.Get(molIndex) + molForceRecRef.Get(molIndex)) * + lambda * BETA; + bool forceInRange; + XYZ val = CalcRandomTransform(forceInRange, lbf, t_max, molIndex); + x[molIndex] = val.x; + y[molIndex] = val.y; + z[molIndex] = val.z; + inForceRange[molIndex] = forceInRange; + if (forceInRange) { + TranslateForceBiased(molIndex); + } else { + TranslateRandom(molIndex); + } } } } -inline void MultiParticle::RotateForceBiased(uint molIndex) -{ +inline void MultiParticle::RotateForceBiased(uint molIndex) { XYZ rot = r_k.Get(molIndex); double rotLen = rot.Length(); RotationMatrix matrix; @@ -530,20 +625,19 @@ inline void MultiParticle::RotateForceBiased(uint molIndex) TransformMatrix tensor = TransformMatrix::TensorProduct(axis); matrix = RotationMatrix::FromAxisAngle(rotLen, cross, tensor); - XYZ center = newCOMs.Get(molIndex); + XYZ center = comCurrRef.Get(molIndex); uint start, stop, len; molRef.GetRange(start, stop, len, molIndex); - + // Copy the range into temporary array XYZArray temp(len); newMolsPos.CopyRange(temp, start, 0, len); boxDimRef.UnwrapPBC(temp, bPick, center); - + // Do Rotation - for(uint p = 0; p < len; p++) { + for (uint p = 0; p < len; p++) { temp.Add(p, -center); - XYZ newPosition = matrix.Apply(temp[p]); - temp.Set(p, newPosition); + temp.Set(p, matrix.Apply(temp[p])); temp.Add(p, center); } boxDimRef.WrapPBC(temp, bPick); @@ -551,30 +645,68 @@ inline void MultiParticle::RotateForceBiased(uint molIndex) temp.CopyRange(newMolsPos, 0, start, len); } -inline void MultiParticle::TranslateForceBiased(uint molIndex) -{ +inline void MultiParticle::TranslateForceBiased(uint molIndex) { XYZ shift = t_k.Get(molIndex); - if(shift > boxDimRef.GetHalfAxis(bPick)) { - std::cout << "Error: Trial Displacement exceeds half of the box length in Multiparticle\n" - << " move!\n"; - std::cout << " Trial transformation vector: " << shift << std::endl; - std::cout << " Box Dimension: " << boxDimRef.GetAxis(bPick) << std::endl << std::endl; - exit(EXIT_FAILURE); + XYZ newcom = comCurrRef.Get(molIndex); + uint stop, start, len; + molRef.GetRange(start, stop, len, molIndex); + // Copy the range into temporary array + XYZArray temp(len); + newMolsPos.CopyRange(temp, start, 0, len); + // Shift the coordinate and COM + temp.AddAll(shift); + newcom += shift; + // rewrapping + boxDimRef.WrapPBC(temp, bPick); + newcom = boxDimRef.WrapPBC(newcom, bPick); + // set the new coordinate + temp.CopyRange(newMolsPos, 0, start, len); + newCOMs.Set(molIndex, newcom); +} + +inline void MultiParticle::RotateRandom(uint molIndex) { + double r_max = moveSetRef.GetRMAX(bPick); + double symRand = r123wrapper.GetSymRandom(molIndex, r_max); + XYZ sphereCoords = r123wrapper.GetRandomCoordsOnSphere(molIndex); + RotationMatrix matrix = RotationMatrix::FromAxisAngle(symRand, sphereCoords); + + XYZ center = comCurrRef.Get(molIndex); + uint start, stop, len; + molRef.GetRange(start, stop, len, molIndex); + + // Copy the range into temporary array + XYZArray temp(len); + newMolsPos.CopyRange(temp, start, 0, len); + boxDimRef.UnwrapPBC(temp, bPick, center); + + // Do Rotation + for (uint p = 0; p < len; p++) { + temp.Add(p, -center); + temp.Set(p, matrix.Apply(temp[p])); + temp.Add(p, center); } + boxDimRef.WrapPBC(temp, bPick); + // Copy back the result + temp.CopyRange(newMolsPos, 0, start, len); +} - XYZ newcom = newCOMs.Get(molIndex); +inline void MultiParticle::TranslateRandom(uint molIndex) { + double t_max = moveSetRef.GetTMAX(bPick); + XYZ shift = r123wrapper.GetSymRandomCoords(molIndex, t_max); + XYZ newcom = comCurrRef.Get(molIndex); uint stop, start, len; + molRef.GetRange(start, stop, len, molIndex); // Copy the range into temporary array XYZArray temp(len); newMolsPos.CopyRange(temp, start, 0, len); - //Shift the coordinate and COM + // Shift the coordinate and COM temp.AddAll(shift); newcom += shift; - //rewrapping + // rewrapping boxDimRef.WrapPBC(temp, bPick); newcom = boxDimRef.WrapPBC(newcom, bPick); - //set the new coordinate + // set the new coordinate temp.CopyRange(newMolsPos, 0, start, len); newCOMs.Set(molIndex, newcom); } diff --git a/src/moves/MultiParticleBrownianMotion.h b/src/moves/MultiParticleBrownianMotion.h index 271e3138d..78535af3b 100644 --- a/src/moves/MultiParticleBrownianMotion.h +++ b/src/moves/MultiParticleBrownianMotion.h @@ -1,40 +1,37 @@ -/******************************************************************************* -GPU OPTIMIZED MONTE CARLO (GOMC) 2.50 -Copyright (C) 2018 GOMC Group -A copy of the GNU General Public License can be found in the COPYRIGHT.txt -along with this program, also can be found at . -********************************************************************************/ +/****************************************************************************** +GPU OPTIMIZED MONTE CARLO (GOMC) Copyright (C) GOMC Group +A copy of the MIT License can be found in License.txt with this program or at +. +******************************************************************************/ #ifndef MULTIPARTICLEBROWNIANMOTION_H #define MULTIPARTICLEBROWNIANMOTION_H #include "MoveBase.h" -#include "System.h" -#include "StaticVals.h" -#include #include "Random123Wrapper.h" +#include "StaticVals.h" +#include "System.h" #ifdef GOMC_CUDA #include #include + #include "CUDAMemoryManager.cuh" #include "TransformParticlesCUDAKernel.cuh" #include "VariablesCUDA.cuh" #endif -class MultiParticleBrownian : public MoveBase -{ +class MultiParticleBrownian : public MoveBase { public: - MultiParticleBrownian(System &sys, StaticVals const& statV); + MultiParticleBrownian(System &sys, StaticVals const &statV); ~MultiParticleBrownian() { #ifdef GOMC_CUDA cudaVars = NULL; - cudaFreeHost(kill); - kill = NULL; #endif } virtual uint Prep(const double subDraw, const double movPerc); // To relax the system in NE_MTMC move - virtual uint PrepNEMTMC(const uint box, const uint midx = 0, const uint kidx = 0); + virtual uint PrepNEMTMC(const uint box, const uint midx = 0, + const uint kidx = 0); virtual void CalcEn(); virtual uint Transform(); virtual void Accept(const uint rejectState, const ulong step); @@ -54,16 +51,17 @@ class MultiParticleBrownian : public MoveBase COM newCOMs; int moveType; std::vector moleculeIndex; - const MoleculeLookup& molLookup; + const MoleculeLookup &molLookup; Random123Wrapper &r123wrapper; bool allTranslate; + bool multiParticleLiquid, multiParticleGas; #ifdef GOMC_CUDA VariablesCUDA *cudaVars; bool isOrthogonal; - int *kill; // kill the simulation if we started with bad configuration #endif double GetCoeff(); + uint ChooseBox(); void CalculateTrialDistRot(); void RotateForceBiased(uint molIndex); void TranslateForceBiased(uint molIndex); @@ -73,12 +71,12 @@ class MultiParticleBrownian : public MoveBase double max4); }; -inline MultiParticleBrownian::MultiParticleBrownian(System &sys, StaticVals const &statV) : - MoveBase(sys, statV), - newMolsPos(sys.boxDimRef, newCOMs, sys.molLookupRef, sys.prng, statV.mol), - newCOMs(sys.boxDimRef, newMolsPos, sys.molLookupRef, statV.mol), - molLookup(sys.molLookup), r123wrapper(sys.r123wrapper) -{ +inline MultiParticleBrownian::MultiParticleBrownian(System &sys, + StaticVals const &statV) + : MoveBase(sys, statV), + newMolsPos(sys.boxDimRef, newCOMs, sys.molLookupRef, sys.prng, statV.mol), + newCOMs(sys.boxDimRef, newMolsPos, sys.molLookupRef, statV.mol), + molLookup(sys.molLookup), r123wrapper(sys.r123wrapper) { molTorqueNew.Init(sys.com.Count()); molTorqueRef.Init(sys.com.Count()); atomForceRecNew.Init(sys.coordinates.Count()); @@ -90,59 +88,55 @@ inline MultiParticleBrownian::MultiParticleBrownian(System &sys, StaticVals cons newCOMs.Init(sys.com.Count()); initMol = false; - + // Check to see if we have only monoatomic molecule or not allTranslate = false; uint numAtomsPerKind = 0; for (uint k = 0; k < molLookup.GetNumKind(); ++k) { numAtomsPerKind += molRef.NumAtoms(k); } - // If we have only one atom in each kind, it means all molecule - // in the system is monoatomic + // If we have only one atom in each kind, it means all molecules + // in the system are monoatomic allTranslate = (numAtomsPerKind == molLookup.GetNumKind()); - + multiParticleLiquid = sys.statV.multiParticleLiquid; + multiParticleGas = sys.statV.multiParticleGas; #ifdef GOMC_CUDA cudaVars = sys.statV.forcefield.particles->getCUDAVars(); isOrthogonal = statV.isOrthogonal; - cudaMallocHost((void**) &kill, sizeof(int)); - checkLastErrorCUDA(__FILE__, __LINE__); #endif } -inline void MultiParticleBrownian::PrintAcceptKind() -{ +inline void MultiParticleBrownian::PrintAcceptKind() { printf("%-37s", "% Accepted MultiParticle-Brownian "); - for(uint b = 0; b < BOX_TOTAL; b++) { + for (uint b = 0; b < BOX_TOTAL; b++) { printf("%10.5f ", 100.0 * moveSetRef.GetAccept(b, mv::MULTIPARTICLE_BM)); } std::cout << std::endl; } - -inline void MultiParticleBrownian::SetMolInBox(uint box) -{ +inline void MultiParticleBrownian::SetMolInBox(uint box) { // NEED to check if atom is not fixed! #if ENSEMBLE == GCMC || ENSEMBLE == GEMC // need to be initialized for every move since number of atom is changing moleculeIndex.clear(); MoleculeLookup::box_iterator thisMol = molLookup.BoxBegin(box); MoleculeLookup::box_iterator end = molLookup.BoxEnd(box); - while(thisMol != end) { - //Make sure this molecule is not fixed in its position - if(!molLookup.IsFix(*thisMol)) { + while (thisMol != end) { + // Make sure this molecule is not fixed in its position + if (!molLookup.IsFix(*thisMol)) { moleculeIndex.push_back(*thisMol); } thisMol++; } #else // box would be always 0 in NVT or NPT ensemble, initialize it once - if(!initMol) { + if (!initMol) { moleculeIndex.clear(); MoleculeLookup::box_iterator thisMol = molLookup.BoxBegin(box); MoleculeLookup::box_iterator end = molLookup.BoxEnd(box); - while(thisMol != end) { - //Make sure this molecule is not fixed in its position - if(!molLookup.IsFix(*thisMol)) { + while (thisMol != end) { + // Make sure this molecule is not fixed in its position + if (!molLookup.IsFix(*thisMol)) { moleculeIndex.push_back(*thisMol); } thisMol++; @@ -152,12 +146,17 @@ inline void MultiParticleBrownian::SetMolInBox(uint box) #endif } -inline uint MultiParticleBrownian::Prep(const double subDraw, const double movPerc) -{ +inline uint MultiParticleBrownian::Prep(const double subDraw, + const double movPerc) { GOMC_EVENT_START(1, GomcProfileEvent::PREP_MULTIPARTICLE_BM); uint state = mv::fail_state::NO_FAIL; #if ENSEMBLE == GCMC bPick = mv::BOX0; +#elif ENSEMBLE == GEMC + if (multiParticleLiquid != multiParticleGas) // Only pick one of the two boxes + bPick = ChooseBox(); + else + prng.PickBox(bPick, subDraw, movPerc); #else prng.PickBox(bPick, subDraw, movPerc); #endif @@ -165,7 +164,7 @@ inline uint MultiParticleBrownian::Prep(const double subDraw, const double movPe // In each step, we perform either: // 1- All displacement move. // 2- All rotation move. - if(allTranslate) { + if (allTranslate) { moveType = mp::MPDISPLACE; } else { moveType = prng.randIntExc(mp::MPTOTALTYPES); @@ -173,50 +172,61 @@ inline uint MultiParticleBrownian::Prep(const double subDraw, const double movPe SetMolInBox(bPick); if (moleculeIndex.size() == 0) { - std::cout << "Warning: MultiParticleBrownian move can't move any molecules. Skipping..." << std::endl; + std::cout << "Warning: MultiParticleBrownian move can't move any " + "molecules. Skipping..." + << std::endl; state = mv::fail_state::NO_MOL_OF_KIND_IN_BOX; return state; } - //We don't use forces for non-MP moves, so we need to calculate them for the - //current system if any other moves, besides other MP moves, have been accepted. - //Or, if this is the first MP move, which is handled with the same flag. - if(moveSetRef.GetSingleMoveAccepted(bPick)) { + // We don't use forces for non-MP moves, so we need to calculate them for the + // current system if any other moves, besides other MP moves, have been + // accepted. Or, if this is the first MP move, which is handled with the same + // flag. + if (moveSetRef.GetSingleMoveAccepted(bPick)) { GOMC_EVENT_START(1, GomcProfileEvent::CALC_EN_MULTIPARTICLE_BM); - //Copy ref reciprocal terms to new for calculation with old positions + // Copy ref reciprocal terms to new for calculation with old positions calcEwald->CopyRecip(bPick); - //Calculate force for long range electrostatic using old position - calcEwald->BoxForceReciprocal(coordCurrRef, atomForceRecRef, molForceRecRef, bPick); + // Calculate force for long range electrostatic using old position + calcEwald->BoxForceReciprocal(coordCurrRef, atomForceRecRef, molForceRecRef, + bPick); - //calculate short range energy and force for old positions + // calculate short range energy and force for old positions calcEnRef.BoxForce(sysPotRef, coordCurrRef, atomForceRef, molForceRef, boxDimRef, bPick); - if(moveType == mp::MPROTATE) { - //Calculate Torque for old positions - calcEnRef.CalculateTorque(moleculeIndex, coordCurrRef, comCurrRef, - atomForceRef, atomForceRecRef, molTorqueRef, bPick); - } + // Calculate Torque for old positions + calcEnRef.CalculateTorque(moleculeIndex, coordCurrRef, comCurrRef, + atomForceRef, atomForceRecRef, molTorqueRef, + bPick); sysPotRef.Total(); GOMC_EVENT_STOP(1, GomcProfileEvent::CALC_EN_MULTIPARTICLE_BM); } coordCurrRef.CopyRange(newMolsPos, 0, 0, coordCurrRef.Count()); comCurrRef.CopyRange(newCOMs, 0, 0, comCurrRef.Count()); +#if ENSEMBLE == GCMC || ENSEMBLE == GEMC + atomForceRef.CopyRange(atomForceNew, 0, 0, atomForceNew.Count()); + molForceRef.CopyRange(molForceNew, 0, 0, molForceNew.Count()); + atomForceRecRef.CopyRange(atomForceRecNew, 0, 0, atomForceRecNew.Count()); + molForceRecRef.CopyRange(molForceRecNew, 0, 0, molForceRecNew.Count()); + molTorqueRef.CopyRange(molTorqueNew, 0, 0, molTorqueNew.Count()); +#endif GOMC_EVENT_STOP(1, GomcProfileEvent::PREP_MULTIPARTICLE_BM); return state; } -inline uint MultiParticleBrownian::PrepNEMTMC(const uint box, const uint midx, const uint kidx) -{ +inline uint MultiParticleBrownian::PrepNEMTMC(const uint box, const uint midx, + const uint kidx) { GOMC_EVENT_START(1, GomcProfileEvent::PREP_MULTIPARTICLE_BM); + bPick = box; uint state = mv::fail_state::NO_FAIL; // In each step, we perform either: // 1- All displacement move. // 2- All rotation move. - if(allTranslate) { + if (allTranslate) { moveType = mp::MPDISPLACE; } else { moveType = prng.randIntExc(mp::MPTOTALTYPES); @@ -224,154 +234,196 @@ inline uint MultiParticleBrownian::PrepNEMTMC(const uint box, const uint midx, c SetMolInBox(bPick); if (moleculeIndex.size() == 0) { - std::cout << "Warning: MultiParticleBrownian move can't move any molecules. Skipping..." << std::endl; + std::cout << "Warning: MultiParticleBrownian move can't move any " + "molecules. Skipping..." + << std::endl; state = mv::fail_state::NO_MOL_OF_KIND_IN_BOX; return state; } - //We don't use forces for non-MP moves, so we need to calculate them for the - //current system if any other moves, besides other MP moves, have been accepted. - //Or, if this is the first MP move, which is handled with the same flag. - if(moveSetRef.GetSingleMoveAccepted(bPick)) { - //Copy ref reciprocal terms to new for calculation with old positions + // We don't use forces for non-MP moves, so we need to calculate them for the + // current system if any other moves, besides other MP moves, have been + // accepted. Or, if this is the first MP move, which is handled with the same + // flag. + if (moveSetRef.GetSingleMoveAccepted(bPick)) { + // Copy ref reciprocal terms to new for calculation with old positions calcEwald->CopyRecip(bPick); - //Calculate long range electrostatic force for old positions - calcEwald->BoxForceReciprocal(coordCurrRef, atomForceRecRef, molForceRecRef, bPick); + // Calculate long range electrostatic force for old positions + calcEwald->BoxForceReciprocal(coordCurrRef, atomForceRecRef, molForceRecRef, + bPick); - //Calculate short range energy and force for old positions + // Calculate short range energy and force for old positions calcEnRef.BoxForce(sysPotRef, coordCurrRef, atomForceRef, molForceRef, boxDimRef, bPick); - if(moveType == mp::MPROTATE) { - //Calculate Torque for old positions - calcEnRef.CalculateTorque(moleculeIndex, coordCurrRef, comCurrRef, - atomForceRef, atomForceRecRef, molTorqueRef, bPick); - } + // Calculate Torque for old positions + calcEnRef.CalculateTorque(moleculeIndex, coordCurrRef, comCurrRef, + atomForceRef, atomForceRecRef, molTorqueRef, + bPick); sysPotRef.Total(); } coordCurrRef.CopyRange(newMolsPos, 0, 0, coordCurrRef.Count()); comCurrRef.CopyRange(newCOMs, 0, 0, comCurrRef.Count()); +#if ENSEMBLE == GCMC || ENSEMBLE == GEMC + atomForceRef.CopyRange(atomForceNew, 0, 0, atomForceNew.Count()); + molForceRef.CopyRange(molForceNew, 0, 0, molForceNew.Count()); + atomForceRecRef.CopyRange(atomForceRecNew, 0, 0, atomForceRecNew.Count()); + molForceRecRef.CopyRange(molForceRecNew, 0, 0, molForceRecNew.Count()); + molTorqueRef.CopyRange(molTorqueNew, 0, 0, molTorqueNew.Count()); +#endif GOMC_EVENT_STOP(1, GomcProfileEvent::PREP_MULTIPARTICLE_BM); return state; } -inline uint MultiParticleBrownian::Transform() -{ +inline uint MultiParticleBrownian::ChooseBox() { + double minDens = 1.0e20; + double maxDens = 0.0; + uint minB = 0, maxB = 0; + for (uint b = 0; b < BOX_TOTAL; ++b) { + double density = 0.0; + for (uint k = 0; k < molLookup.GetNumKind(); ++k) { + density += molLookup.NumKindInBox(k, b) * boxDimRef.volInv[b] * + molRef.kinds[k].molMass; + } + if (density > maxDens) { + maxDens = density; + maxB = b; + } + if (density < minDens) { + minDens = density; + minB = b; + } + } + if (multiParticleLiquid) + return maxB; + else + return minB; +} + +inline uint MultiParticleBrownian::Transform() { GOMC_EVENT_START(1, GomcProfileEvent::TRANS_MULTIPARTICLE_BM); // Based on the reference force decided whether to displace or rotate each // individual particle. uint state = mv::fail_state::NO_FAIL; #ifdef GOMC_CUDA - kill[0] = 0; // This kernel will calculate translation/rotation amount + shifting/rotating - if(moveType == mp::MPROTATE) { + if (moveType == mp::MPROTATE) { double r_max = moveSetRef.GetRMAX(bPick); BrownianMotionRotateParticlesGPU( - cudaVars, - moleculeIndex, - molTorqueRef, - newMolsPos, - newCOMs, - r_k, - boxDimRef.GetAxis(bPick), - BETA, - r_max, - r123wrapper.GetStep(), - r123wrapper.GetSeedValue(), - bPick, - isOrthogonal, - kill); + cudaVars, moleculeIndex, molTorqueRef, newMolsPos, newCOMs, r_k, + boxDimRef.GetAxis(bPick), BETA, r_max, r123wrapper.GetStep(), + r123wrapper.GetKeyValue(), r123wrapper.GetSeedValue(), bPick, + isOrthogonal); } else { double t_max = moveSetRef.GetTMAX(bPick); BrownianMotionTranslateParticlesGPU( - cudaVars, - moleculeIndex, - molForceRef, - molForceRecRef, - newMolsPos, - newCOMs, - t_k, - boxDimRef.GetAxis(bPick), - BETA, - t_max, - r123wrapper.GetStep(), - r123wrapper.GetSeedValue(), - bPick, - isOrthogonal, - kill); - } - // kill the simulation if we had bad initial configuration - if(kill[0]) { - std::cout << "Error: Transformation of " << kill[0] << " molecules in Multiparticle Brownian Motion move failed!" << std::endl; - if(moveType == mp::MPROTATE) { - std::cout << " Trial rotation is not a finite number!" << std::endl << std::endl; + cudaVars, moleculeIndex, molForceRef, molForceRecRef, newMolsPos, + newCOMs, t_k, boxDimRef.GetAxis(bPick), BETA, t_max, + r123wrapper.GetStep(), r123wrapper.GetKeyValue(), + r123wrapper.GetSeedValue(), bPick, isOrthogonal); } - else { - std::cout << " Either trial translation is not a finite number or the translation" << std::endl - << " exceeded half of the box length!" << std::endl << std::endl; - } - std::cout << "This might be due to a bad initial configuration, where atoms of the molecules" << std::endl - << "are too close to each other or overlap. Please equilibrate your system using" << std::endl - << "rigid body translation or rotation MC moves before using the Multiparticle" << std::endl - << "Brownian Motion move." << std::endl << std::endl; - exit(EXIT_FAILURE); -} #else // Calculate trial translate and rotate // move particles according to force and torque and store them in the new pos CalculateTrialDistRot(); #endif + // Do error checking and skip if there is an invalid transform amount. + for (int m = 0; m < (int)moleculeIndex.size(); m++) { + uint molIndex = moleculeIndex[m]; + XYZ num; + if (moveType == mp::MPROTATE) // rotate + num = r_k.Get(molIndex); + else { // displace + num = t_k.Get(molIndex); + // check for PBC error and bad initial configuration + if (num > boxDimRef.GetHalfAxis(bPick)) { + std::cout << "Warning: Trial Displacement exceeds half of the box " + "length in" + << std::endl + << " Multiparticle Brownian Motion move!" + << std::endl; + std::cout << " Trial transformation vector: " << num + << std::endl; + std::cout << " Box Dimensions: " << boxDimRef.GetAxis(bPick) + << std::endl + << std::endl; +#ifndef NDEBUG + std::cout << "Problem with molecule " << molIndex << std::endl; +#endif + std::cout << "This might be due to a bad initial configuration, where " + "atoms of the molecules" + << std::endl + << "are too close to each other or overlap. Please " + "equilibrate your system using" + << std::endl + << "rigid body translation or rotation MC moves before using " + "the" + << std::endl + << "Multiparticle Brownian Motion move." << std::endl + << std::endl; + state = mv::fail_state::NO_MOL_OF_KIND_IN_BOX; + break; + } + } + if (!std::isfinite(num.Length())) { + std::cout << "Warning: Trial transform is not a finite number in " + "Brownian Motion Multiparticle move." + << std::endl; + std::cout << " Trial transform: " << num << std::endl; + state = mv::fail_state::NO_MOL_OF_KIND_IN_BOX; + break; + } + } GOMC_EVENT_STOP(1, GomcProfileEvent::TRANS_MULTIPARTICLE_BM); return state; } -inline void MultiParticleBrownian::CalcEn() -{ +inline void MultiParticleBrownian::CalcEn() { GOMC_EVENT_START(1, GomcProfileEvent::CALC_EN_MULTIPARTICLE_BM); // Calculate the new force and energy and we will compare that to the - // reference values in Accept() function - //cellList.GridAll(boxDimRef, newMolsPos, molLookup); + // reference values in the Accept() function + // cellList.GridAll(boxDimRef, newMolsPos, molLookup); cellList.GridBox(boxDimRef, newMolsPos, molLookup, bPick); - //back up cached fourier term + // back up cached fourier term calcEwald->backupMolCache(); - //setup reciprocal vectors for new positions + // setup reciprocal vectors for new positions calcEwald->BoxReciprocalSums(bPick, newMolsPos); sysPotNew = sysPotRef; - //calculate short range energy and force + // calculate short range energy and force sysPotNew = calcEnRef.BoxForce(sysPotNew, newMolsPos, atomForceNew, molForceNew, boxDimRef, bPick); - //calculate long range of new electrostatic energy + // calculate long range of new electrostatic energy sysPotNew.boxEnergy[bPick].recip = calcEwald->BoxReciprocal(bPick, false); - //Calculate long range of new electrostatic force + // Calculate long range of new electrostatic force calcEwald->BoxForceReciprocal(newMolsPos, atomForceRecNew, molForceRecNew, bPick); - if(moveType == mp::MPROTATE) { - //Calculate Torque for new positions - calcEnRef.CalculateTorque(moleculeIndex, newMolsPos, newCOMs, atomForceNew, - atomForceRecNew, molTorqueNew, bPick); - } + // Calculate Torque for new positions + calcEnRef.CalculateTorque(moleculeIndex, newMolsPos, newCOMs, atomForceNew, + atomForceRecNew, molTorqueNew, bPick); + sysPotNew.Total(); GOMC_EVENT_STOP(1, GomcProfileEvent::CALC_EN_MULTIPARTICLE); } -inline double MultiParticleBrownian::CalculateWRatio(XYZ const &lb_new, XYZ const &lb_old, - XYZ const &k, double max4) -{ +inline double MultiParticleBrownian::CalculateWRatio(XYZ const &lb_new, + XYZ const &lb_old, + XYZ const &k, + double max4) { double w_ratio = 0.0; XYZ old_var = lb_old - k; XYZ new_var = lb_new + k; - //Note: we could factor max4 and multiply at the end, but - // for the move, where we translate and rotate all molecules, - // this method would not work. Hence, I did not factor it. - // its actually is w_ratio += -1.0* but we simplify it + // Note: we could factor max4 and multiply at the end, but + // for the move, where we translate and rotate all molecules, + // this method would not work. Hence, I did not factor it. + // It actually is w_ratio += -1.0* but we simplify it. w_ratio -= (new_var.LengthSq() / max4); // its actually is w_ratio -= -1.0* but we simplify it w_ratio += (old_var.LengthSq() / max4); @@ -379,8 +431,7 @@ inline double MultiParticleBrownian::CalculateWRatio(XYZ const &lb_new, XYZ cons return w_ratio; } -inline double MultiParticleBrownian::GetCoeff() -{ +inline double MultiParticleBrownian::GetCoeff() { // calculate (w_new->old/w_old->new) and return it. double w_ratio = 0.0; double r_max = moveSetRef.GetRMAX(bPick); @@ -388,32 +439,32 @@ inline double MultiParticleBrownian::GetCoeff() double r_max4 = 4.0 * r_max; double t_max4 = 4.0 * t_max; - if(moveType == mp::MPROTATE) {// rotate, + if (moveType == mp::MPROTATE) { // rotate, #ifdef _OPENMP - // Global var moleculeIndex is predetermined shared. Older compilers won't compile if you redeclare it shared. - //#pragma omp parallel for default(none) shared(moleculeIndex, r_max, t_max, r_max4, t_max4) reduction(+:w_ratio) - #pragma omp parallel for default(none) shared(r_max, t_max, r_max4, t_max4) reduction(+:w_ratio) +#pragma omp parallel for default(none) shared(r_max, t_max, r_max4, t_max4) \ + reduction(+ : w_ratio) #endif - for(uint m = 0; m < moleculeIndex.size(); m++) { + for (uint m = 0; m < moleculeIndex.size(); m++) { uint molNumber = moleculeIndex[m]; // rotate, bt_ = BETA * force * maxForce XYZ bt_old = molTorqueRef.Get(molNumber) * BETA * r_max; XYZ bt_new = molTorqueNew.Get(molNumber) * BETA * r_max; w_ratio += CalculateWRatio(bt_new, bt_old, r_k.Get(molNumber), r_max4); - } - } else {// displace + } + } else { // displace #ifdef _OPENMP - //#pragma omp parallel for default(none) shared(moleculeIndex, r_max, t_max, r_max4, t_max4) reduction(+:w_ratio) - // Global var moleculeIndex is predetermined shared. Older compilers won't compile if you redeclare it shared. - #pragma omp parallel for default(none) shared(r_max, t_max, r_max4, t_max4) reduction(+:w_ratio) +#pragma omp parallel for default(none) shared(r_max, t_max, r_max4, t_max4) \ + reduction(+ : w_ratio) #endif - for(uint m = 0; m < moleculeIndex.size(); m++) { + for (uint m = 0; m < moleculeIndex.size(); m++) { uint molNumber = moleculeIndex[m]; // bf_ = BETA * torque * maxTorque - XYZ bf_old = (molForceRef.Get(molNumber) + molForceRecRef.Get(molNumber)) * - BETA * t_max; - XYZ bf_new = (molForceNew.Get(molNumber) + molForceRecNew.Get(molNumber)) * - BETA * t_max; + XYZ bf_old = + (molForceRef.Get(molNumber) + molForceRecRef.Get(molNumber)) * BETA * + t_max; + XYZ bf_new = + (molForceNew.Get(molNumber) + molForceRecNew.Get(molNumber)) * BETA * + t_max; w_ratio += CalculateWRatio(bf_new, bf_old, t_k.Get(molNumber), t_max4); } } @@ -421,15 +472,16 @@ inline double MultiParticleBrownian::GetCoeff() return w_ratio; } -inline void MultiParticleBrownian::Accept(const uint rejectState, const ulong step) -{ +inline void MultiParticleBrownian::Accept(const uint rejectState, + const ulong step) { GOMC_EVENT_START(1, GomcProfileEvent::ACC_MULTIPARTICLE_BM); // Here we compare the values of reference and trial and decide whether to // accept or reject the move double MPCoeff = GetCoeff(); - double accept = exp(-BETA * (sysPotNew.Total() - sysPotRef.Total()) + MPCoeff); + double accept = + exp(-BETA * (sysPotNew.Total() - sysPotRef.Total()) + MPCoeff); bool result = (rejectState == mv::fail_state::NO_FAIL) && prng() < accept; - if(result) { + if (result) { sysPotRef = sysPotNew; swap(coordCurrRef, newMolsPos); swap(comCurrRef, newCOMs); @@ -438,7 +490,7 @@ inline void MultiParticleBrownian::Accept(const uint rejectState, const ulong st swap(molForceRecRef, molForceRecNew); swap(atomForceRecRef, atomForceRecNew); swap(molTorqueRef, molTorqueNew); - //update reciprocate value + // update reciprocate value calcEwald->UpdateRecip(bPick); // Update the velocity in box velocity.UpdateBoxVelocity(bPick); @@ -452,47 +504,38 @@ inline void MultiParticleBrownian::Accept(const uint rejectState, const ulong st GOMC_EVENT_STOP(1, GomcProfileEvent::ACC_MULTIPARTICLE_BM); } -inline XYZ MultiParticleBrownian::CalcRandomTransform(XYZ const &lb, double const max, uint molIndex) -{ +inline XYZ MultiParticleBrownian::CalcRandomTransform(XYZ const &lb, + double const max, + uint molIndex) { XYZ lbmax = lb * max; XYZ num, randnums; - //variance is 2A according to the paper, so stdDev is sqrt(variance) + // variance is 2A according to the paper, so stdDev is sqrt(variance) double stdDev = sqrt(2.0 * max); - + randnums = r123wrapper.GetGaussianCoords(molIndex, 0.0, stdDev); num.x = lbmax.x + randnums.x; num.y = lbmax.y + randnums.y; num.z = lbmax.z + randnums.z; - - if (!std::isfinite(num.Length())) { - std::cout << "Error: Trial transform is not a finite number in Brownian Motion Multiparticle move." << std::endl; - std::cout << " Trial transform: " << num << std::endl; - exit(EXIT_FAILURE); - } - // We can possible bound them return num; } -inline void MultiParticleBrownian::CalculateTrialDistRot() -{ +inline void MultiParticleBrownian::CalculateTrialDistRot() { double r_max = moveSetRef.GetRMAX(bPick); double t_max = moveSetRef.GetTMAX(bPick); - if(moveType == mp::MPROTATE) { // rotate + if (moveType == mp::MPROTATE) { // rotate double *x = r_k.x; double *y = r_k.y; double *z = r_k.z; #ifdef _OPENMP - //Global var moleculeIndex is predetermined shared. Older compilers won't compile if you redeclare it shared. - //#pragma omp parallel for default(none) shared(moleculeIndex, r_max, x, y, z) - #pragma omp parallel for default(none) shared(r_max, x, y, z) +#pragma omp parallel for default(none) shared(r_max, x, y, z) #endif - for(uint m = 0; m < moleculeIndex.size(); m++) { + for (uint m = 0; m < moleculeIndex.size(); m++) { uint molIndex = moleculeIndex[m]; XYZ bt = molTorqueRef.Get(molIndex) * BETA; XYZ val = CalcRandomTransform(bt, r_max, molIndex); - x[molIndex] = val.x; - y[molIndex] = val.y; + x[molIndex] = val.x; + y[molIndex] = val.y; z[molIndex] = val.z; RotateForceBiased(molIndex); } @@ -501,31 +544,29 @@ inline void MultiParticleBrownian::CalculateTrialDistRot() double *y = t_k.y; double *z = t_k.z; #ifdef _OPENMP - //Global var moleculeIndex is predetermined shared. Older compilers won't compile if you redeclare it shared. - //#pragma omp parallel for default(none) shared(moleculeIndex, t_max, x, y, z) - #pragma omp parallel for default(none) shared(t_max, x, y, z) +#pragma omp parallel for default(none) shared(t_max, x, y, z) #endif - for(int m = 0; m < (int) moleculeIndex.size(); m++) { + for (int m = 0; m < (int)moleculeIndex.size(); m++) { uint molIndex = moleculeIndex[m]; - XYZ bf = (molForceRef.Get(molIndex) + molForceRecRef.Get(molIndex)) * BETA; + XYZ bf = + (molForceRef.Get(molIndex) + molForceRecRef.Get(molIndex)) * BETA; XYZ val = CalcRandomTransform(bf, t_max, molIndex); - x[molIndex] = val.x; - y[molIndex] = val.y; - z[molIndex] = val.z; + x[molIndex] = val.x; + y[molIndex] = val.y; + z[molIndex] = val.z; TranslateForceBiased(molIndex); } } } -inline void MultiParticleBrownian::RotateForceBiased(uint molIndex) -{ +inline void MultiParticleBrownian::RotateForceBiased(uint molIndex) { XYZ rot = r_k.Get(molIndex); double rotLen = rot.Length(); RotationMatrix matrix; matrix = RotationMatrix::FromAxisAngle(rotLen, rot.Normalize()); - XYZ center = newCOMs.Get(molIndex); + XYZ center = comCurrRef.Get(molIndex); uint start, stop, len; molRef.GetRange(start, stop, len, molIndex); @@ -535,7 +576,7 @@ inline void MultiParticleBrownian::RotateForceBiased(uint molIndex) boxDimRef.UnwrapPBC(temp, bPick, center); // Do Rotation - for(uint p = 0; p < len; p++) { + for (uint p = 0; p < len; p++) { temp.Add(p, -center); temp.Set(p, matrix.Apply(temp[p])); temp.Add(p, center); @@ -545,35 +586,22 @@ inline void MultiParticleBrownian::RotateForceBiased(uint molIndex) temp.CopyRange(newMolsPos, 0, start, len); } -inline void MultiParticleBrownian::TranslateForceBiased(uint molIndex) -{ +inline void MultiParticleBrownian::TranslateForceBiased(uint molIndex) { XYZ shift = t_k.Get(molIndex); - // check for PBC error and bad initial configuration - if(shift > boxDimRef.GetHalfAxis(bPick)) { - std::cout << "Error: Trial Displacement exceeds half of the box length in Multiparticle" << std::endl - << " Brownian Motion move!" << std::endl; - std::cout << " Trial transformation vector: " << shift << std::endl; - std::cout << " Box Dimensions: " << boxDimRef.GetAxis(bPick) << std::endl << std::endl; - std::cout << "This might be due to a bad initial configuration, where atoms of the molecules" << std::endl - << "are too close to each other or overlap. Please equilibrate your system using" << std::endl - << "rigid body translation or rotation MC moves before using the Multiparticle" << std::endl - << "Brownian Motion move." << std::endl << std::endl; - exit(EXIT_FAILURE); - } - - XYZ newcom = newCOMs.Get(molIndex); + + XYZ newcom = comCurrRef.Get(molIndex); uint stop, start, len; molRef.GetRange(start, stop, len, molIndex); // Copy the range into temporary array XYZArray temp(len); newMolsPos.CopyRange(temp, start, 0, len); - //Shift the coordinate and COM + // Shift the coordinate and COM temp.AddAll(shift); newcom += shift; - //rewrapping + // rewrapping boxDimRef.WrapPBC(temp, bPick); newcom = boxDimRef.WrapPBC(newcom, bPick); - //set the new coordinate + // set the new coordinate temp.CopyRange(newMolsPos, 0, start, len); newCOMs.Set(molIndex, newcom); } diff --git a/src/moves/NeMTMC.h b/src/moves/NeMTMC.h index be78109ed..6dc8db404 100644 --- a/src/moves/NeMTMC.h +++ b/src/moves/NeMTMC.h @@ -1,32 +1,30 @@ -/******************************************************************************* -GPU OPTIMIZED MONTE CARLO (GOMC) 2.70 -Copyright (C) 2018 GOMC Group -A copy of the GNU General Public License can be found in the COPYRIGHT.txt -along with this program, also can be found at . -********************************************************************************/ +/****************************************************************************** +GPU OPTIMIZED MONTE CARLO (GOMC) Copyright (C) GOMC Group +A copy of the MIT License can be found in License.txt with this program or at +. +******************************************************************************/ #ifndef NEMTMC_H #define NEMTMC_H -#if ENSEMBLE==GCMC || ENSEMBLE==GEMC +#if ENSEMBLE == GCMC || ENSEMBLE == GEMC + +#include #include "MoveBase.h" #include "TrialMol.h" -#include using std::vector; -class NEMTMC : public MoveBase -{ +class NEMTMC : public MoveBase { public: - - NEMTMC(System &sys, StaticVals const& statV) : - MoveBase(sys, statV), lambdaRef(sys.lambdaRef), systemRef(sys), - ffRef(statV.forcefield), molLookRef(sys.molLookupRef), - backUpCoordinate(boxDimRef, backUpCOM, sys.molLookupRef, sys.prng, statV.mol), - backUpCOM(sys.boxDimRef, backUpCoordinate, sys.molLookupRef, statV.mol), - backUpMoveSetting(sys.boxDimRef), propagationMove(NULL) - { - if(statV.neMTMCVal.enable) { + NEMTMC(System &sys, StaticVals const &statV) + : MoveBase(sys, statV), lambdaRef(sys.lambdaRef), systemRef(sys), + ffRef(statV.forcefield), molLookRef(sys.molLookupRef), + backUpCoordinate(boxDimRef, backUpCOM, molLookRef, sys.prng, statV.mol), + backUpCOM(boxDimRef, backUpCoordinate, molLookRef, statV.mol), + backUpMoveSetting(sys.boxDimRef), propagationMove(NULL), + r123wrapper(sys.r123wrapper) { + if (statV.neMTMCVal.enable) { conformationProb = statV.neMTMCVal.conformationProb; lambdaLimit = statV.neMTMCVal.lambdaLimit; backUpCoordinate.Init(sys.coordinates.Count()); @@ -41,7 +39,7 @@ class NEMTMC : public MoveBase lambdaVDW = statV.neMTMCVal.lambdaVDW; uint totKind = molRef.GetKindsCount(); kCount.resize(BOX_TOTAL); - for(uint b = 0; b < BOX_TOTAL; b++) { + for (uint b = 0; b < BOX_TOTAL; b++) { kCount[b].resize(totKind); } } @@ -49,7 +47,8 @@ class NEMTMC : public MoveBase virtual uint Prep(const double subDraw, const double movPerc); // To relax the system in NE_MTMC move - virtual uint PrepNEMTMC(const uint box, const uint midx = 0, const uint kidx = 0) { + virtual uint PrepNEMTMC(const uint box, const uint midx = 0, + const uint kidx = 0) { return mv::fail_state::NO_FAIL; } virtual uint Transform(); @@ -58,7 +57,6 @@ class NEMTMC : public MoveBase virtual void PrintAcceptKind(); private: - double GetCoeff() const; uint GetBoxPairAndMol(const double subDraw, const double movPerc); void ShiftMolToSourceBox(); @@ -70,14 +68,15 @@ class NEMTMC : public MoveBase void RelaxingTransform(uint box); void AddWork(); - Lambda & lambdaRef; - System & systemRef; + Lambda &lambdaRef; + System &systemRef; + Random123Wrapper &r123wrapper; uint sourceBox, destBox; uint pStartNEMT, pLenNEMT; uint molIndex, kindIndex; int lambdaIdxOld, lambdaIdxNew; uint relaxSteps, lambdaWindow; - vector< vector< uint > > kCount; + vector> kCount; double work; double conformationProb, lambdaLimit; @@ -85,17 +84,17 @@ class NEMTMC : public MoveBase double correctDiffSource, correctDiffDest, selfDiffSource, selfDiffDest; double recipDiffSource, recipDiffDest, tcDiffSource, tcDiffDest; double molInSourceBox, molInDestBox; - vector< double > lambdaCoulomb, lambdaVDW; + vector lambdaCoulomb, lambdaVDW; - //variable needs for relaxing + // variable needs for relaxing bool MPEnable, BrownianDynamicEnable; ulong stepCounter; - MoveBase * propagationMove; + MoveBase *propagationMove; cbmc::TrialMol oldMolNEMT, newMolNEMT; Energy oldEnergy[BOX_TOTAL], newEnergy[BOX_TOTAL]; - Forcefield const& ffRef; - MoleculeLookup & molLookRef; + Forcefield const &ffRef; + MoleculeLookup &molLookRef; SystemPotential sysPotNew; // Backup data SystemPotential backUpPotential; @@ -104,13 +103,12 @@ class NEMTMC : public MoveBase MoveSettings backUpMoveSetting; }; -void NEMTMC::PrintAcceptKind() -{ - for(uint k = 0; k < molRef.GetKindsCount(); k++) { +void NEMTMC::PrintAcceptKind() { + for (uint k = 0; k < molRef.GetKindsCount(); k++) { printf("%-30s %-5s ", "% Accepted nonEq Mol-Transfer ", molRef.kinds[k].name.c_str()); - for(uint b = 0; b < BOX_TOTAL; b++) { - if(moveSetRef.GetTrial(b, mv::NE_MTMC, k) > 0) + for (uint b = 0; b < BOX_TOTAL; b++) { + if (moveSetRef.GetTrial(b, mv::NE_MTMC, k) > 0) printf("%10.5f ", (100.0 * moveSetRef.GetAccept(b, mv::NE_MTMC, k))); else printf("%10.5f ", 0.0); @@ -119,31 +117,30 @@ void NEMTMC::PrintAcceptKind() } } -inline uint NEMTMC::GetBoxPairAndMol(const double subDraw, const double movPerc) -{ +inline uint NEMTMC::GetBoxPairAndMol(const double subDraw, + const double movPerc) { // Need to call a function to pick a molecule that is not fixed but cannot be - // swap between boxes. (beta != 1, beta !=2) + // swapped between boxes. (beta != 1, beta !=2) uint state = prng.PickMolAndBoxPair2(molIndex, kindIndex, sourceBox, destBox, subDraw, movPerc); #if ENSEMBLE == GCMC - if(state == mv::fail_state::NO_MOL_OF_KIND_IN_BOX && sourceBox == mv::BOX1) { - std::cout << "Error: There are no molecules of kind " << - molRef.kinds[kindIndex].name << " left in reservoir.\n"; + if (state == mv::fail_state::NO_MOL_OF_KIND_IN_BOX && sourceBox == mv::BOX1) { + std::cout << "Error: There are no molecules of kind " + << molRef.kinds[kindIndex].name << " left in reservoir.\n"; exit(EXIT_FAILURE); } #endif - if(state == mv::fail_state::NO_FAIL) { + if (state == mv::fail_state::NO_FAIL) { pStartNEMT = pLenNEMT = 0; molRef.GetRangeStartLength(pStartNEMT, pLenNEMT, molIndex); } return state; } -inline uint NEMTMC::Prep(const double subDraw, const double movPerc) -{ +inline uint NEMTMC::Prep(const double subDraw, const double movPerc) { GOMC_EVENT_START(1, GomcProfileEvent::PREP_NEMTMC); - // back up the stats and data that needs to be reset if move got rejected + // back up the stats and data that needs to be reset if move gets rejected coordCurrRef.CopyRange(backUpCoordinate, 0, 0, coordCurrRef.Count()); comCurrRef.CopyRange(backUpCOM, 0, 0, comCurrRef.Count()); backUpPotential = sysPotRef; @@ -152,75 +149,75 @@ inline uint NEMTMC::Prep(const double subDraw, const double movPerc) work = 0.0; uint state = GetBoxPairAndMol(subDraw, movPerc); - if(state == mv::fail_state::NO_FAIL) { + if (state == mv::fail_state::NO_FAIL) { newMolNEMT = cbmc::TrialMol(molRef.kinds[kindIndex], boxDimRef, destBox); oldMolNEMT = cbmc::TrialMol(molRef.kinds[kindIndex], boxDimRef, sourceBox); oldMolNEMT.SetCoords(coordCurrRef, pStartNEMT); - //Unwrap the old coordinate for using in new coordinate after wrapping + // Unwrap the old coordinates for use with new coordinates after wrapping XYZArray mol(pLenNEMT); coordCurrRef.CopyRange(mol, pStartNEMT, 0, pLenNEMT); boxDimRef.UnwrapPBC(mol, sourceBox, comCurrRef.Get(molIndex)); boxDimRef.WrapPBC(mol, destBox); - //Later it will shift to random COM + // Later it will shift to random COM newMolNEMT.SetCoords(mol, 0); - // store number of molecule in box before shifting molecule - molInSourceBox = (double)molLookRef.NumKindInBoxSwappable(kindIndex, sourceBox); + // store number of molecules in box before shifting molecule + molInSourceBox = + (double)molLookRef.NumKindInBoxSwappable(kindIndex, sourceBox); molInDestBox = (double)molLookRef.NumKindInBoxSwappable(kindIndex, destBox); - for(uint b = 0; b < BOX_TOTAL; b++) { + for (uint b = 0; b < BOX_TOTAL; b++) { for (uint k = 0; k < molRef.GetKindsCount(); ++k) { kCount[b][k] = molLookRef.NumKindInBox(k, b); - if(b == sourceBox && k == kindIndex) { - //consider the fraction molecule as different molecule kind + if (b == sourceBox && k == kindIndex) { + // consider the fraction molecule as a different molecule kind --kCount[b][k]; } } } } + GOMC_EVENT_STOP(1, GomcProfileEvent::PREP_NEMTMC); return state; } -inline uint NEMTMC::Transform() -{ +inline uint NEMTMC::Transform() { GOMC_EVENT_START(1, GomcProfileEvent::TRANS_NEMTMC); - //Start with full interaction in sourceBox, zero interaction in destBox - //Since we have the lambda for growing molecule, in sourceBox, lambdaWindow - // index correspond to full interaction (lambda =1) and (lambdaWindow - X) is for destBox + // Start with full interaction in sourceBox, zero interaction in destBox + // Since we have the lambda for growing molecule, in sourceBox, lambdaWindow + // index corresponds to full interaction (lambda = 1) and (lambdaWindow - X) + // is for destBox lambdaIdxOld = lambdaWindow; lambdaIdxNew = lambdaIdxOld - 1; - //Like insert in vacuum, we use this just to create a random configuration - { - lambdaRef.Set(0.0, 0.0, molIndex, kindIndex, sourceBox); - lambdaRef.Set(0.0, 0.0, molIndex, kindIndex, destBox); - //Start growing the fractional molecule in destBox - molRef.kinds[kindIndex].BuildIDNew(newMolNEMT, molIndex); - ShiftMolToDestBox(); - molRef.kinds[kindIndex].BuildIDOld(oldMolNEMT, molIndex); - } - + // Like insert in vacuum, we use this just to create a random configuration + lambdaRef.Set(0.0, 0.0, molIndex, kindIndex, sourceBox); + lambdaRef.Set(0.0, 0.0, molIndex, kindIndex, destBox); + // Start growing the fractional molecule in destBox + molRef.kinds[kindIndex].BuildIDNew(newMolNEMT, molIndex); + ShiftMolToDestBox(); + molRef.kinds[kindIndex].BuildIDOld(oldMolNEMT, molIndex); + Energy originalBond = calcEnRef.MoleculeIntra(newMolNEMT); - while(lambdaIdxNew >= 0) { - //Set the interaction in source and destBox + while (lambdaIdxNew >= 0) { + // Set the interaction in sourceBox and destBox lambdaRef.Set(lambdaVDW[lambdaIdxNew], lambdaCoulomb[lambdaIdxNew], molIndex, kindIndex, sourceBox); lambdaRef.Set(lambdaVDW[lambdaWindow - lambdaIdxNew], lambdaCoulomb[lambdaWindow - lambdaIdxNew], molIndex, kindIndex, destBox); - //Calculate the old and new energy in source and destBox + // Calculate the old and new energy in sourceBox and destBox CalcEnNEMT(lambdaIdxOld, lambdaIdxNew); // Calculate the nonEq work AddWork(); // Update the system Energy UpdateEnergy(); - //Relax the system (propagation) + // Relax the system (propagation) Propagation(); - //Go to the next lambda + // Go to the next lambda --lambdaIdxNew; --lambdaIdxOld; }; - //We have not transferred the bonded energy. We apply it at the end. Note, We might - //called regrowth, so we are concidering the newest conformaion. + // We have not transferred the bonded energy. We apply it at the end. Note: We + // might call Regrowth, so we are considering the newest conformation. sysPotRef.boxEnergy[sourceBox] -= calcEnRef.MoleculeIntra(oldMolNEMT); sysPotRef.boxEnergy[destBox] += originalBond; sysPotRef.Total(); @@ -229,13 +226,9 @@ inline uint NEMTMC::Transform() return mv::fail_state::NO_FAIL; } -inline void NEMTMC::CalcEn() -{ - return; -} +inline void NEMTMC::CalcEn() { return; } -inline void NEMTMC::CalcEnNEMT(uint lambdaIdxOldS, uint lambdaIdxNewS) -{ +inline void NEMTMC::CalcEnNEMT(uint lambdaIdxOldS, uint lambdaIdxNewS) { GOMC_EVENT_START(1, GomcProfileEvent::CALC_EN_NEMTMC); W_tc = 1.0; W_recip = 1.0; @@ -257,111 +250,96 @@ inline void NEMTMC::CalcEnNEMT(uint lambdaIdxOldS, uint lambdaIdxNewS) double lambdaOld_Coulomb_D = lambdaCoulomb[lambdaWindow - lambdaIdxOldS]; double lambdaNew_Coulomb_D = lambdaCoulomb[lambdaWindow - lambdaIdxNewS]; - //Calculating long range correction - if(ffRef.useLRC) { - //Calculate LRC difference for lambdaNew and lambdaOld - tcDiffSource = calcEnRef.MoleculeTailChange(sourceBox, kindIndex, - kCount[sourceBox], lambdaOld_VDW_S, - lambdaNew_VDW_S); - tcDiffDest = calcEnRef.MoleculeTailChange(destBox, kindIndex, - kCount[destBox], lambdaOld_VDW_D, - lambdaNew_VDW_D); + // Calculating long range correction + if (ffRef.useLRC) { + // Calculate LRC difference for lambdaNew and lambdaOld + tcDiffSource = + calcEnRef.MoleculeTailChange(sourceBox, kindIndex, kCount[sourceBox], + lambdaOld_VDW_S, lambdaNew_VDW_S); + tcDiffDest = calcEnRef.MoleculeTailChange( + destBox, kindIndex, kCount[destBox], lambdaOld_VDW_D, lambdaNew_VDW_D); W_tc = ((tcDiffSource + tcDiffDest)); } ShiftMolToSourceBox(); - { - //calculate inter energy for lambda new and old in source Box - calcEnRef.SingleMoleculeInter(oldEnergy[sourceBox], newEnergy[sourceBox], - lambdaOld_VDW_S, lambdaNew_VDW_S, - lambdaOld_Coulomb_S, lambdaNew_Coulomb_S, - molIndex, sourceBox); - } - + // calculate inter energy for lambda new and old in source Box + calcEnRef.SingleMoleculeInter(oldEnergy[sourceBox], newEnergy[sourceBox], + lambdaOld_VDW_S, lambdaNew_VDW_S, + lambdaOld_Coulomb_S, lambdaNew_Coulomb_S, + molIndex, sourceBox); ShiftMolToDestBox(); - { - //calculate inter energy for lambda new and old in dest Box - calcEnRef.SingleMoleculeInter(oldEnergy[destBox], newEnergy[destBox], - lambdaOld_VDW_D, lambdaNew_VDW_D, - lambdaOld_Coulomb_D, lambdaNew_Coulomb_D, - molIndex, destBox); - } + // calculate inter energy for lambda new and old in dest Box + calcEnRef.SingleMoleculeInter( + oldEnergy[destBox], newEnergy[destBox], lambdaOld_VDW_D, lambdaNew_VDW_D, + lambdaOld_Coulomb_D, lambdaNew_Coulomb_D, molIndex, destBox); - - //Calculate self and correction difference for lambdaNew and lambdaOld - //For electrostatic we use linear scaling + // Calculate self and correction difference for lambdaNew and lambdaOld + // For electrostatic we use linear scaling double coefDiffS = lambdaNew_Coulomb_S - lambdaOld_Coulomb_S; double coefDiffD = lambdaNew_Coulomb_D - lambdaOld_Coulomb_D; correctDiffSource = coefDiffS * calcEwald->SwapCorrection(oldMolNEMT); correctDiffDest = coefDiffD * calcEwald->SwapCorrection(newMolNEMT); selfDiffSource = coefDiffS * calcEwald->SwapSelf(oldMolNEMT); selfDiffDest = coefDiffD * calcEwald->SwapSelf(newMolNEMT); - //calculate Reciprocal Difference in source and dest box - recipDiffSource = calcEwald->ChangeLambdaRecip(oldMolNEMT.GetCoords(), - lambdaOld_Coulomb_S, - lambdaNew_Coulomb_S, - molIndex, sourceBox); - recipDiffDest = calcEwald->ChangeLambdaRecip(newMolNEMT.GetCoords(), - lambdaOld_Coulomb_D, - lambdaNew_Coulomb_D, - molIndex, destBox); - - //need to contribute the self and correction energy - W_recip = ((recipDiffSource + recipDiffDest + - correctDiffSource + correctDiffDest + - selfDiffSource + selfDiffDest)); + // calculate Reciprocal Difference in source and dest box + recipDiffSource = + calcEwald->ChangeLambdaRecip(oldMolNEMT.GetCoords(), lambdaOld_Coulomb_S, + lambdaNew_Coulomb_S, molIndex, sourceBox); + recipDiffDest = + calcEwald->ChangeLambdaRecip(newMolNEMT.GetCoords(), lambdaOld_Coulomb_D, + lambdaNew_Coulomb_D, molIndex, destBox); + + // need to contribute the self and correction energy + W_recip = ((recipDiffSource + recipDiffDest + correctDiffSource + + correctDiffDest + selfDiffSource + selfDiffDest)); GOMC_EVENT_STOP(1, GomcProfileEvent::CALC_EN_NEMTMC); } -inline double NEMTMC::GetCoeff() const -{ +inline double NEMTMC::GetCoeff() const { #if ENSEMBLE == GEMC - return (molInSourceBox) / (molInDestBox + 1.0) * - boxDimRef.volume[destBox] * boxDimRef.volInv[sourceBox]; + return (molInSourceBox) / (molInDestBox + 1.0) * boxDimRef.volume[destBox] * + boxDimRef.volInv[sourceBox]; #elif ENSEMBLE == GCMC - if (sourceBox == mv::BOX0) { //Delete case - if(ffRef.isFugacity) { - return (molInSourceBox) * boxDimRef.volInv[sourceBox] / + if (sourceBox == mv::BOX0) { // Deletion case + if (ffRef.isFugacity) { + return (molInSourceBox)*boxDimRef.volInv[sourceBox] / (BETA * molRef.kinds[kindIndex].chemPot); } else { - return (molInSourceBox) * boxDimRef.volInv[sourceBox] * + return (molInSourceBox)*boxDimRef.volInv[sourceBox] * exp(-BETA * molRef.kinds[kindIndex].chemPot); } - } else { //Insertion case - if(ffRef.isFugacity) { + } else { // Insertion case + if (ffRef.isFugacity) { return boxDimRef.volume[destBox] / (molInDestBox + 1.0) * (BETA * molRef.kinds[kindIndex].chemPot); } else { - return boxDimRef.volume[destBox] / (molInDestBox + 1.0) * - exp(BETA * molRef.kinds[kindIndex].chemPot); + return boxDimRef.volume[destBox] / (molInDestBox + 1.0) * + exp(BETA * molRef.kinds[kindIndex].chemPot); } } #endif } -inline void NEMTMC::Accept(const uint rejectState, const ulong step) -{ +inline void NEMTMC::Accept(const uint rejectState, const ulong step) { GOMC_EVENT_START(1, GomcProfileEvent::ACC_NEMTMC); double molTransCoeff = GetCoeff(); bool result = prng() < (molTransCoeff * exp(-BETA * work)); - - //stepCounter = step; - //If we didn't skip the move calculation - if(rejectState == mv::fail_state::NO_FAIL) { - if(result) { - //Set full interaction in destBox, zero interaction in sourceBox + // If we didn't skip the move calculation + if (rejectState == mv::fail_state::NO_FAIL) { + if (result) { + // Set full interaction in destBox, zero interaction in sourceBox lambdaRef.UnSet(destBox, sourceBox); } else { - //Set full interaction in sourceBox, zero interaction in destBox + // Set full interaction in sourceBox, zero interaction in destBox lambdaRef.UnSet(sourceBox, destBox); - //Shift the molecule back - ShiftMolToSourceBox(); + // Shift the molecule back + ShiftMolToSourceBox(); backUpCoordinate.CopyRange(coordCurrRef, 0, 0, coordCurrRef.Count()); backUpCOM.CopyRange(comCurrRef, 0, 0, comCurrRef.Count()); cellList.GridAll(boxDimRef, coordCurrRef, molLookRef); for (uint b = 0; b < BOXES_WITH_U_NB; ++b) { - calcEwald->BoxReciprocalSetup(b, coordCurrRef); + calcEwald->BoxReciprocalSums(b, coordCurrRef); calcEwald->UpdateRecip(b); } sysPotRef = backUpPotential; @@ -369,61 +347,57 @@ inline void NEMTMC::Accept(const uint rejectState, const ulong step) backUpMoveSetting.SetSingleMoveAccepted(sourceBox); backUpMoveSetting.SetSingleMoveAccepted(destBox); // reset the trial/acceptance to original values if the move is rejected - //moveSetRef.SetValues(backUpMoveSetting); + // moveSetRef.SetValues(backUpMoveSetting); } } + // reset the key, because next move has different step number uk[0] = step! + r123wrapper.SetKey(0); // reset the trial/acceptance to original values if the move is rejected moveSetRef.SetValues(backUpMoveSetting); moveSetRef.Update(mv::NE_MTMC, result, destBox, kindIndex); GOMC_EVENT_STOP(1, GomcProfileEvent::ACC_NEMTMC); } -inline void NEMTMC::ShiftMolToSourceBox() -{ +inline void NEMTMC::ShiftMolToSourceBox() { cellList.RemoveMol(molIndex, destBox, coordCurrRef); - //Set coordinates, new COM; shift index to new box's list + // Set coordinates, new COM; shift index to new box's list oldMolNEMT.GetCoords().CopyRange(coordCurrRef, 0, pStartNEMT, pLenNEMT); comCurrRef.SetNew(molIndex, sourceBox); molLookRef.ShiftMolBox(molIndex, destBox, sourceBox, kindIndex); cellList.AddMol(molIndex, sourceBox, coordCurrRef); } -inline void NEMTMC::ShiftMolToDestBox() -{ +inline void NEMTMC::ShiftMolToDestBox() { cellList.RemoveMol(molIndex, sourceBox, coordCurrRef); - //Set coordinates, new COM; shift index to new box's list + // Set coordinates, new COM; shift index to new box's list newMolNEMT.GetCoords().CopyRange(coordCurrRef, 0, pStartNEMT, pLenNEMT); comCurrRef.SetNew(molIndex, destBox); molLookRef.ShiftMolBox(molIndex, sourceBox, destBox, kindIndex); cellList.AddMol(molIndex, destBox, coordCurrRef); } -void NEMTMC::AddWork() -{ - double W1 = ((newEnergy[sourceBox].Total() - - oldEnergy[sourceBox].Total())); - double W2 = ((newEnergy[destBox].Total() - - oldEnergy[destBox].Total())); +void NEMTMC::AddWork() { + double W1 = newEnergy[sourceBox].Total() - oldEnergy[sourceBox].Total(); + double W2 = newEnergy[destBox].Total() - oldEnergy[destBox].Total(); work += (W1 + W2 + W_tc + W_recip); } -inline void NEMTMC::UpdateEnergy() -{ - //Add tail corrections - sysPotRef.boxEnergy[sourceBox].tc += tcDiffSource; - sysPotRef.boxEnergy[destBox].tc += tcDiffDest; - //Add rest of energy. +inline void NEMTMC::UpdateEnergy() { + // Add tail corrections + sysPotRef.boxEnergy[sourceBox].tailCorrection += tcDiffSource; + sysPotRef.boxEnergy[destBox].tailCorrection += tcDiffDest; + // Add rest of energy. sysPotRef.boxEnergy[sourceBox] -= oldEnergy[sourceBox]; sysPotRef.boxEnergy[sourceBox] += newEnergy[sourceBox]; sysPotRef.boxEnergy[destBox] -= oldEnergy[destBox]; sysPotRef.boxEnergy[destBox] += newEnergy[destBox]; - //Add correction energy + // Add correction energy sysPotRef.boxEnergy[sourceBox].correction += correctDiffSource; sysPotRef.boxEnergy[destBox].correction += correctDiffDest; - //Add self energy + // Add self energy sysPotRef.boxEnergy[sourceBox].self += selfDiffSource; sysPotRef.boxEnergy[destBox].self += selfDiffDest; - //Add Reciprocal energy + // Add Reciprocal energy sysPotRef.boxEnergy[sourceBox].recip += recipDiffSource; sysPotRef.boxEnergy[destBox].recip += recipDiffDest; @@ -432,96 +406,96 @@ inline void NEMTMC::UpdateEnergy() moveSetRef.SetSingleMoveAccepted(sourceBox); moveSetRef.SetSingleMoveAccepted(destBox); - //Retotal + // Retotal sysPotRef.Total(); - } -inline void NEMTMC::Propagation() -{ +inline void NEMTMC::Propagation() { // Relax the source Box ShiftMolToSourceBox(); - if(sourceBox < BOXES_WITH_U_NB) { + if (sourceBox < BOXES_WITH_U_NB) { RelaxingTransform(sourceBox); oldMolNEMT.SetCoords(coordCurrRef, pStartNEMT); } // Relax the destination Box ShiftMolToDestBox(); - if(destBox < BOXES_WITH_U_NB) { + if (destBox < BOXES_WITH_U_NB) { RelaxingTransform(destBox); newMolNEMT.SetCoords(coordCurrRef, pStartNEMT); } } -inline void NEMTMC::RelaxingTransform(uint box) -{ - for(uint s = 0; s < relaxSteps; s++) { +inline void NEMTMC::RelaxingTransform(uint box) { + for (uint s = 0; s < relaxSteps; s++) { uint rejectState = mv::fail_state::NO_FAIL; - //With conformationProb probability, we perform sample conformation + // With conformationProb probability, we perform sample conformation // using CD-CBMC bool sampleConf = (prng() <= conformationProb); - if(sampleConf) { + if (sampleConf) { // sample conformation - // Check the lambda to decide to perform regrowth or intraSwap - if(lambdaRef.GetLambdaVDW(molIndex, box) <= lambdaLimit) { - //Perform IntraSwap move - propagationMove = systemRef.GetMoveObject((prng.randInt(1) ? mv::INTRA_SWAP : mv::REGROWTH)); + // Check lambda to decide to perform Regrowth or IntraSwap + if (lambdaRef.GetLambdaVDW(molIndex, box) <= lambdaLimit) { + // Perform IntraSwap or Regrowth move + propagationMove = systemRef.GetMoveObject( + ((prng() < 0.5) ? mv::INTRA_SWAP : mv::REGROWTH)); } else { - //Perfrom Regrowth move + // Perform Regrowth move propagationMove = systemRef.GetMoveObject(mv::REGROWTH); } rejectState = propagationMove->PrepNEMTMC(box, molIndex, kindIndex); + } else if (MPEnable || BrownianDynamicEnable) { + // Relax the system using Brownian Motion or Force-Based MP move + // Change the key number, otherwise we will perform the same move! + // stepCounter resets every time in Prep() + r123wrapper.SetKey(s + stepCounter); + // Use multiparticle/brownian dynamic to propagate + if (BrownianDynamicEnable) { + propagationMove = systemRef.GetMoveObject(mv::MULTIPARTICLE_BM); + } else { + propagationMove = systemRef.GetMoveObject(mv::MULTIPARTICLE); + } + // prepare the move with box + rejectState = propagationMove->PrepNEMTMC(box); + } else { - //Relax the system using MP or random translation and rotation - if(MPEnable) { - // Use multiparticle/brownian dynamic to propagate - if(BrownianDynamicEnable) { - propagationMove = systemRef.GetMoveObject(mv::MULTIPARTICLE_BM); + // Use random translation and rotation to propagate + // Randomly pick a molecule in Box + uint pStart = 0; + uint pLen = 0; + uint m = 0; + uint mk = 0; + rejectState = prng.PickMol(m, mk, box); + if (rejectState == mv::fail_state::NO_FAIL) { + molRef.GetRangeStartLength(pStart, pLen, m); + if (pLen == 1) { + // We do displacement if we have single site atom + propagationMove = systemRef.GetMoveObject(mv::DISPLACE); } else { - propagationMove = systemRef.GetMoveObject(mv::MULTIPARTICLE); - } - // prepare the move with box - rejectState = propagationMove->PrepNEMTMC(box); - - } else { - // Use random translation and rotation to propagate - //Randomly pick a molecule in Box - uint pStart = 0; uint pLen = 0; - uint m = 0; uint mk = 0; - rejectState = prng.PickMol(m, mk, box); - if(rejectState == mv::fail_state::NO_FAIL) { - molRef.GetRangeStartLength(pStart, pLen, m); - if(pLen == 1) { - // We do displacement if we have single site atom - propagationMove = systemRef.GetMoveObject(mv::DISPLACE); - } else { - // get the displace/rotate move to propagate with 50% probability - propagationMove = systemRef.GetMoveObject((prng.randInt(1) ? mv::ROTATE : mv::DISPLACE)); - } - // prepare the move with box, picked molkind and index - rejectState = propagationMove->PrepNEMTMC(box, m, mk); + // get the displace/rotate move to propagate with 50% probability + propagationMove = systemRef.GetMoveObject( + ((prng() < 0.5) ? mv::ROTATE : mv::DISPLACE)); } + // prepare the move with box, picked molkind and index + rejectState = propagationMove->PrepNEMTMC(box, m, mk); } } - - // Translate, calcEn, and accept/reject + + // Transform, CalcEn, and Accept/Reject if (rejectState == mv::fail_state::NO_FAIL) { rejectState = propagationMove->Transform(); } - if (rejectState == mv::fail_state::NO_FAIL){ + if (rejectState == mv::fail_state::NO_FAIL) { propagationMove->CalcEn(); } propagationMove->Accept(rejectState, s + stepCounter); - //moveSetRef.AdjustMoves(s + stepCounter); + // moveSetRef.AdjustMoves(s + stepCounter); } // To advance the number of steps during intermediate states stepCounter += relaxSteps; - } #endif - #endif diff --git a/src/moves/Regrowth.h b/src/moves/Regrowth.h index 1ae8c5661..057b7e056 100644 --- a/src/moves/Regrowth.h +++ b/src/moves/Regrowth.h @@ -1,32 +1,31 @@ -/******************************************************************************* -GPU OPTIMIZED MONTE CARLO (GOMC) 2.70 -Copyright (C) 2018 GOMC Group -A copy of the GNU General Public License can be found in the COPYRIGHT.txt -along with this program, also can be found at . -********************************************************************************/ +/****************************************************************************** +GPU OPTIMIZED MONTE CARLO (GOMC) Copyright (C) GOMC Group +A copy of the MIT License can be found in License.txt with this program or at +. +******************************************************************************/ #ifndef IREGROWTH_H #define IREGROWTH_H - #include "MoveBase.h" #include "TrialMol.h" -//#define DEBUG_MOVES +// #define DEBUG_MOVES -class Regrowth : public MoveBase -{ +class Regrowth : public MoveBase { public: - - Regrowth(System &sys, StaticVals const& statV) : MoveBase(sys, statV), - molLookRef(sys.molLookupRef), ffRef(statV.forcefield) {} + Regrowth(System &sys, StaticVals const &statV) + : MoveBase(sys, statV), molLookRef(sys.molLookupRef), + ffRef(statV.forcefield) {} virtual uint Prep(const double subDraw, const double movPerc); // To relax the system in NE_MTMC move - virtual uint PrepNEMTMC(const uint box, const uint midx = 0, const uint kidx = 0); + virtual uint PrepNEMTMC(const uint box, const uint midx = 0, + const uint kidx = 0); virtual uint Transform(); virtual void CalcEn(); virtual void Accept(const uint earlyReject, const ulong step); virtual void PrintAcceptKind(); + private: uint GetBoxAndMol(const double subDraw, const double movPerc); MolPick molPick; @@ -38,16 +37,15 @@ class Regrowth : public MoveBase double correct_old, correct_new; cbmc::TrialMol oldMol, newMol; Intermolecular recipDiff; - MoleculeLookup & molLookRef; - Forcefield const& ffRef; + MoleculeLookup &molLookRef; + Forcefield const &ffRef; }; -void Regrowth::PrintAcceptKind() -{ - for(uint k = 0; k < molRef.GetKindsCount(); k++) { +void Regrowth::PrintAcceptKind() { + for (uint k = 0; k < molRef.GetKindsCount(); k++) { printf("%-30s %-5s ", "% Accepted Regrowth ", molRef.kinds[k].name.c_str()); - for(uint b = 0; b < BOX_TOTAL; b++) { - if(moveSetRef.GetTrial(b, mv::REGROWTH, k) > 0) + for (uint b = 0; b < BOX_TOTAL; b++) { + if (moveSetRef.GetTrial(b, mv::REGROWTH, k) > 0) printf("%10.5f ", (100.0 * moveSetRef.GetAccept(b, mv::REGROWTH, k))); else printf("%10.5f ", 0.0); @@ -56,18 +54,16 @@ void Regrowth::PrintAcceptKind() } } -inline uint Regrowth::GetBoxAndMol(const double subDraw, const double movPerc) -{ - +inline uint Regrowth::GetBoxAndMol(const double subDraw, const double movPerc) { #if ENSEMBLE == GCMC sourceBox = mv::BOX0; uint state = prng.PickMol(molIndex, kindIndex, sourceBox, subDraw, movPerc); #else - uint state = prng.PickMolAndBox(molIndex, kindIndex, sourceBox, subDraw, - movPerc); + uint state = + prng.PickMolAndBox(molIndex, kindIndex, sourceBox, subDraw, movPerc); #endif - //molecule will be removed and insert in same box + // molecule will be removed and insert in same box destBox = sourceBox; if (state == mv::fail_state::NO_FAIL) { @@ -77,8 +73,7 @@ inline uint Regrowth::GetBoxAndMol(const double subDraw, const double movPerc) return state; } -inline uint Regrowth::Prep(const double subDraw, const double movPerc) -{ +inline uint Regrowth::Prep(const double subDraw, const double movPerc) { GOMC_EVENT_START(1, GomcProfileEvent::PREP_REGROWTH); overlap = false; uint state = GetBoxAndMol(subDraw, movPerc); @@ -91,8 +86,8 @@ inline uint Regrowth::Prep(const double subDraw, const double movPerc) return state; } -inline uint Regrowth::PrepNEMTMC(const uint box, const uint midx, const uint kidx) -{ +inline uint Regrowth::PrepNEMTMC(const uint box, const uint midx, + const uint kidx) { GOMC_EVENT_START(1, GomcProfileEvent::PREP_REGROWTH); overlap = false; destBox = sourceBox = box; @@ -107,8 +102,7 @@ inline uint Regrowth::PrepNEMTMC(const uint box, const uint midx, const uint kid return mv::fail_state::NO_FAIL; } -inline uint Regrowth::Transform() -{ +inline uint Regrowth::Transform() { GOMC_EVENT_START(1, GomcProfileEvent::TRANS_REGROWTH); cellList.RemoveMol(molIndex, sourceBox, coordCurrRef); molRef.kinds[kindIndex].Regrowth(oldMol, newMol, molIndex); @@ -117,86 +111,81 @@ inline uint Regrowth::Transform() return mv::fail_state::NO_FAIL; } -inline void Regrowth::CalcEn() -{ +inline void Regrowth::CalcEn() { GOMC_EVENT_START(1, GomcProfileEvent::CALC_EN_REGROWTH); - // since number of molecules would not change in the box, + // since number of molecules won't change in the box W_recip = 1.0; correct_old = 0.0; correct_new = 0.0; - if (newMol.GetWeight() > SMALL_WEIGHT && !overlap) { + if (ffRef.electrostatic && newMol.GetWeight() > SMALL_WEIGHT && !overlap) { correct_new = calcEwald->SwapCorrection(newMol, molIndex); correct_old = calcEwald->SwapCorrection(oldMol, molIndex); - recipDiff.energy = calcEwald->MolReciprocal(newMol.GetCoords(), molIndex, - sourceBox); - //self energy is same - W_recip = exp(-1.0 * ffRef.beta * (recipDiff.energy + correct_new - - correct_old)); + recipDiff.energy = + calcEwald->MolReciprocal(newMol.GetCoords(), molIndex, sourceBox); + // self energy is same + W_recip = + exp(-1.0 * ffRef.beta * (recipDiff.energy + correct_new - correct_old)); } GOMC_EVENT_STOP(1, GomcProfileEvent::CALC_EN_REGROWTH); } - -inline void Regrowth::Accept(const uint rejectState, const ulong step) -{ +inline void Regrowth::Accept(const uint rejectState, const ulong step) { GOMC_EVENT_START(1, GomcProfileEvent::ACC_REGROWTH); - bool result; - //If we didn't skip the move calculation - if(rejectState == mv::fail_state::NO_FAIL) { + bool result = false; + // If we didn't skip the move calculation + if (rejectState == mv::fail_state::NO_FAIL) { double Wo = oldMol.GetWeight(); double Wn = newMol.GetWeight(); - double Wrat = Wn / Wo * W_recip; - //safety to make sure move will be rejected in overlap case - if(newMol.GetWeight() > SMALL_WEIGHT && !overlap) { + // safety to make sure move will be rejected in case of overlap or when + // either weight is too small to allow acceptance + if (Wn > SMALL_WEIGHT && Wo != 0.0 && !overlap) { + double Wrat = Wn / Wo * W_recip; result = prng() < Wrat; - } else - result = false; - + } - if(result) { - //Add rest of energy. + if (result) { + // Add rest of energy. sysPotRef.boxEnergy[sourceBox] -= oldMol.GetEnergy(); sysPotRef.boxEnergy[destBox] += newMol.GetEnergy(); - //Add Reciprocal energy difference + // Add Reciprocal energy difference sysPotRef.boxEnergy[destBox].recip += recipDiff.energy; - //Add correction energy + // Add correction energy sysPotRef.boxEnergy[sourceBox].correction -= correct_old; sysPotRef.boxEnergy[destBox].correction += correct_new; - //Set coordinates, new COM; shift index to new box's list + // Set coordinates, new COM; shift index to new box's list newMol.GetCoords().CopyRange(coordCurrRef, 0, pStart, pLen); comCurrRef.SetNew(molIndex, destBox); cellList.AddMol(molIndex, destBox, coordCurrRef); - - //Zero out box energies to prevent small number - //errors in double. + // Zero out box energies to remove small roundoff errors. if (molLookRef.NumInBox(sourceBox) == 1) { - sysPotRef.boxEnergy[sourceBox].inter = 0; - sysPotRef.boxVirial[sourceBox].inter = 0; - sysPotRef.boxEnergy[sourceBox].real = 0; - sysPotRef.boxVirial[sourceBox].real = 0; + sysPotRef.boxEnergy[sourceBox].inter = 0.0; + sysPotRef.boxVirial[sourceBox].inter = 0.0; + sysPotRef.boxEnergy[sourceBox].real = 0.0; + sysPotRef.boxVirial[sourceBox].real = 0.0; } - calcEwald->UpdateRecip(sourceBox); + if (recipDiff.energy != 0.0) { + calcEwald->UpdateRecip(sourceBox); + } - //Retotal + // Retotal sysPotRef.Total(); // Update the velocity velocity.UpdateMolVelocity(molIndex, sourceBox); } else { cellList.AddMol(molIndex, sourceBox, coordCurrRef); - //when weight is 0, MolDestSwap() will not be executed, thus cos/sin - //molRef will not be changed. Also since no memcpy, doing restore - //results in memory overwrite - if(newMol.GetWeight() > SMALL_WEIGHT && !overlap) + // when weight is 0, MolDestSwap() will not be executed, thus cos/sin + // molRef will not be changed. Also since no memcpy, doing restore + // results in memory overwrite + if (newMol.GetWeight() > SMALL_WEIGHT && !overlap) calcEwald->RestoreMol(molIndex); } - } else //else we didn't even try because we knew it would fail - result = false; + } moveSetRef.Update(mv::REGROWTH, result, sourceBox, kindIndex); GOMC_EVENT_STOP(1, GomcProfileEvent::ACC_REGROWTH); diff --git a/src/moves/Rotation.h b/src/moves/Rotation.h index 05658b39a..c2dd1cb98 100644 --- a/src/moves/Rotation.h +++ b/src/moves/Rotation.h @@ -1,36 +1,35 @@ -/******************************************************************************* -GPU OPTIMIZED MONTE CARLO (GOMC) 2.70 -Copyright (C) 2018 GOMC Group -A copy of the GNU General Public License can be found in the COPYRIGHT.txt -along with this program, also can be found at . -********************************************************************************/ +/****************************************************************************** +GPU OPTIMIZED MONTE CARLO (GOMC) Copyright (C) GOMC Group +A copy of the MIT License can be found in License.txt with this program or at +. +******************************************************************************/ #ifndef ROTATION_H #define ROTATION_H #include "MoveBase.h" -class Rotate : public MoveBase, public MolTransformBase -{ +class Rotate : public MoveBase, public MolTransformBase { public: - Rotate(System &sys, StaticVals const& statV) : MoveBase(sys, statV) {} + Rotate(System &sys, StaticVals const &statV) : MoveBase(sys, statV) {} virtual uint Prep(const double subDraw, const double movPerc); // To relax the system in NE_MTMC move - virtual uint PrepNEMTMC(const uint box, const uint midx = 0, const uint kidx = 0); + virtual uint PrepNEMTMC(const uint box, const uint midx = 0, + const uint kidx = 0); virtual uint Transform(); virtual void CalcEn(); virtual void Accept(const uint earlyReject, const ulong step); virtual void PrintAcceptKind(); + private: Intermolecular inter_LJ, inter_Real, recip; }; -void Rotate::PrintAcceptKind() -{ - for(uint k = 0; k < molRef.GetKindsCount(); k++) { +void Rotate::PrintAcceptKind() { + for (uint k = 0; k < molRef.GetKindsCount(); k++) { printf("%-30s %-5s ", "% Accepted Rotation ", molRef.kinds[k].name.c_str()); - for(uint b = 0; b < BOX_TOTAL; b++) { - if(moveSetRef.GetTrial(b, mv::ROTATE, k) > 0) + for (uint b = 0; b < BOX_TOTAL; b++) { + if (moveSetRef.GetTrial(b, mv::ROTATE, k) > 0) printf("%10.5f ", (100.0 * moveSetRef.GetAccept(b, mv::ROTATE, k))); else printf("%10.5f ", 0.0); @@ -39,19 +38,18 @@ void Rotate::PrintAcceptKind() } } -inline uint Rotate::Prep(const double subDraw, const double movPerc) -{ +inline uint Rotate::Prep(const double subDraw, const double movPerc) { GOMC_EVENT_START(1, GomcProfileEvent::PREP_ROTATE); uint state = GetBoxAndMol(prng, molRef, subDraw, movPerc); - if (state == mv::fail_state::NO_FAIL && molRef.NumAtoms(mk) <= 1) + if (state == mv::fail_state::NO_FAIL && molRef.NumAtoms(mk) <= 1) state = mv::fail_state::ROTATE_ON_SINGLE_ATOM; GOMC_EVENT_STOP(1, GomcProfileEvent::PREP_ROTATE); return state; } -inline uint Rotate::PrepNEMTMC(const uint box, const uint midx, const uint kidx) -{ +inline uint Rotate::PrepNEMTMC(const uint box, const uint midx, + const uint kidx) { GOMC_EVENT_START(1, GomcProfileEvent::PREP_ROTATE); b = box; m = midx; @@ -64,46 +62,43 @@ inline uint Rotate::PrepNEMTMC(const uint box, const uint midx, const uint kidx) return mv::fail_state::NO_FAIL; } -inline uint Rotate::Transform() -{ +inline uint Rotate::Transform() { GOMC_EVENT_START(1, GomcProfileEvent::TRANS_ROTATE); coordCurrRef.RotateRand(newMolPos, pStart, pLen, m, b, moveSetRef.Scale(b, mv::ROTATE, mk)); - + GOMC_EVENT_STOP(1, GomcProfileEvent::TRANS_ROTATE); return mv::fail_state::NO_FAIL; } -inline void Rotate::CalcEn() -{ +inline void Rotate::CalcEn() { GOMC_EVENT_START(1, GomcProfileEvent::CALC_EN_ROTATE); cellList.RemoveMol(m, b, coordCurrRef); molRemoved = true; overlap = false; - //calculate LJ interaction and real term of electrostatic interaction + // calculate LJ interaction and real term of electrostatic interaction overlap = calcEnRef.MoleculeInter(inter_LJ, inter_Real, newMolPos, m, b); - if(!overlap) { - //calculate reciprocate term of electrostatic interaction + if (!overlap) { + // calculate reciprocate term of electrostatic interaction recip.energy = calcEwald->MolReciprocal(newMolPos, m, b); } GOMC_EVENT_STOP(1, GomcProfileEvent::CALC_EN_ROTATE); } -inline void Rotate::Accept(const uint rejectState, const ulong step) -{ +inline void Rotate::Accept(const uint rejectState, const ulong step) { GOMC_EVENT_START(1, GomcProfileEvent::ACC_ROTATE); bool res = false; - if(rejectState == mv::fail_state::NO_FAIL) { + if (rejectState == mv::fail_state::NO_FAIL) { double pr = prng(); - res = pr < exp(-BETA * (inter_LJ.energy + inter_Real.energy + - recip.energy)); + res = + pr < exp(-BETA * (inter_LJ.energy + inter_Real.energy + recip.energy)); } bool result = res && !overlap; if (result) { - //Set new energy. + // Set new energy. // setting energy and virial of LJ interaction sysPotRef.boxEnergy[b].inter += inter_LJ.energy; // setting energy and virial of coulomb interaction @@ -111,7 +106,7 @@ inline void Rotate::Accept(const uint rejectState, const ulong step) // setting energy and virial of recip term sysPotRef.boxEnergy[b].recip += recip.energy; - //Copy coords + // Copy coords newMolPos.CopyRange(coordCurrRef, 0, pStart, pLen); calcEwald->UpdateRecip(b); @@ -120,9 +115,9 @@ inline void Rotate::Accept(const uint rejectState, const ulong step) velocity.UpdateMolVelocity(m, b); } - if(molRemoved) { + if (molRemoved) { // It means that Recip energy is calculated and move not accepted - if(!result && !overlap) { + if (!result && !overlap) { calcEwald->RestoreMol(m); } diff --git a/src/moves/TargetedSwap.h b/src/moves/TargetedSwap.h index b89de8f24..c6c05276a 100644 --- a/src/moves/TargetedSwap.h +++ b/src/moves/TargetedSwap.h @@ -1,37 +1,27 @@ -/******************************************************************************* -GPU OPTIMIZED MONTE CARLO (GOMC) 2.70 -Copyright (C) 2018 GOMC Group -A copy of the GNU General Public License can be found in the COPYRIGHT.txt -along with this program, also can be found at . -********************************************************************************/ +/****************************************************************************** +GPU OPTIMIZED MONTE CARLO (GOMC) Copyright (C) GOMC Group +A copy of the MIT License can be found in License.txt with this program or at +. +******************************************************************************/ #ifndef TARGETEDSWAP_H #define TARGETEDSWAP_H - // enumerator for periodicity of each axis -enum PBC { - PBC_X, - PBC_Y, - PBC_Z, - PBC_XY, - PBC_XZ, - PBC_YZ, - PBC_XYZ -}; +enum PBC { PBC_X, PBC_Y, PBC_Z, PBC_XY, PBC_XZ, PBC_YZ, PBC_XYZ }; struct TSwapParam { // defines the center of subVolume - XYZ subVolumeCenter; + XYZ subVolumeCenter; // defines the dimension of subVolume - XYZ subVolumeDim; + XYZ subVolumeDim; // defines the targeted molecule kind - std::vector selectedResKind; + std::vector selectedResKind; // sub-Volume periodicity for each axis PBC subVolumePBC; // defines the list if atom to calculcate the center of subVolume - std::vector atomList; + std::vector atomList; // defines the subVolume index for error checking - int subVolumeIdx; + int subVolumeIdx; // volume of subVolume (A^3) double subVolume; // swap type rigid/flexible @@ -40,185 +30,191 @@ struct TSwapParam { bool calcSubVolCenter; // sub-Volume periodicity for each axis std::vector xyzPBC; - #if ENSEMBLE == GCMC - //to keep track of chemical potentials for each subVolume +#if ENSEMBLE == GCMC + // to keep track of chemical potentials for each subVolume std::vector chemPot; - #endif +#endif }; -#if ENSEMBLE==GCMC || ENSEMBLE==GEMC +#if ENSEMBLE == GCMC || ENSEMBLE == GEMC + +#include -#include "MoveBase.h" -#include "TrialMol.h" -#include "GeomLib.h" #include "ConfigSetup.h" -#include "Geometry.h" // for bond info #include "FloydWarshallCycle.h" -#include -#include +#include "GeomLib.h" +#include "Geometry.h" // for bond info +#include "MoveBase.h" +#include "TrialMol.h" struct BondList; -class TargetedSwap : public MoveBase -{ +class TargetedSwap : public MoveBase { public: + TargetedSwap(System &sys, StaticVals const &statV) + : MoveBase(sys, statV), molLookRef(sys.molLookupRef), + ffRef(statV.forcefield) { + rigidSwap = true; + for (int b = 0; b < BOX_TOTAL; b++) { + hasSubVolume[b] = false; + pbcMode[b] = PBC_XYZ; + pickedSubV[b] = 0; + } - TargetedSwap(System &sys, StaticVals const& statV) : - MoveBase(sys, statV), molLookRef(sys.molLookupRef), ffRef(statV.forcefield) - { - rigidSwap = true; - for(int b = 0; b < BOX_TOTAL; b++) { - hasSubVolume[b] = false; - pbcMode[b]= PBC_XYZ; - pickedSubV[b] = 0; - } - - if(statV.targetedSwapVal.enable) { - #if ENSEMBLE == GEMC - printf("Error: GOMC does not support Targeted-Swap for GEMC!\n"); - exit(EXIT_FAILURE); - #endif - for(int s = 0; s < (int) statV.targetedSwapVal.targetedSwap.size(); s++) { - config_setup::TargetSwapParam tsp = statV.targetedSwapVal.targetedSwap[s]; - TSwapParam tempVar; - // copy data from TargetSwapParam struct to TSwapParam - tempVar.subVolumeCenter = tsp.subVolumeCenter; - tempVar.atomList = tsp.atomList; - tempVar.subVolumeDim = tsp.subVolumeDim; - tempVar.subVolumeIdx = tsp.subVolumeIdx; - tempVar.subVolume = tsp.subVolumeDim.x * tsp.subVolumeDim.y * - tsp.subVolumeDim.z; - tempVar.rigidSwap = tsp.rigid_swap; - - // find and Shift the atom indicies for box > 0 - int ShiftAtomIndex = 0; - for(int b = 0; b < tsp.selectedBox; b++) { - for(int k = 0; k < (int) molRef.GetKindsCount(); k++) { - MoleculeKind const& thisKind = molRef.kinds[k]; - ShiftAtomIndex += (int) thisKind.NumAtoms() * sys.molLookupRef.NumKindInBox(k, b); - } - } - for(int i = 0; i < tempVar.atomList.size(); i++) { - tempVar.atomList[i] += ShiftAtomIndex; + if (statV.targetedSwapVal.enable) { +#if ENSEMBLE == GEMC + printf("Error: GOMC does not support Targeted-Swap for GEMC!\n"); + exit(EXIT_FAILURE); +#endif + for (int s = 0; s < (int)statV.targetedSwapVal.targetedSwap.size(); s++) { + config_setup::TargetSwapParam tsp = + statV.targetedSwapVal.targetedSwap[s]; + TSwapParam tempVar; + // copy data from TargetSwapParam struct to TSwapParam + tempVar.subVolumeCenter = tsp.subVolumeCenter; + tempVar.atomList = tsp.atomList; + tempVar.subVolumeDim = tsp.subVolumeDim; + tempVar.subVolumeIdx = tsp.subVolumeIdx; + tempVar.subVolume = + tsp.subVolumeDim.x * tsp.subVolumeDim.y * tsp.subVolumeDim.z; + tempVar.rigidSwap = tsp.rigid_swap; + + // find and Shift the atom indicies for box > 0 + int ShiftAtomIndex = 0; + for (int b = 0; b < tsp.selectedBox; b++) { + for (int k = 0; k < (int)molRef.GetKindsCount(); k++) { + MoleculeKind const &thisKind = molRef.kinds[k]; + ShiftAtomIndex += + (int)thisKind.NumAtoms() * sys.molLookupRef.NumKindInBox(k, b); } + } + for (int i = 0; i < tempVar.atomList.size(); i++) { + tempVar.atomList[i] += ShiftAtomIndex; + } - // if the size of atom list is not zero, then we must calculate the center - // of subVolume - tempVar.calcSubVolCenter = tempVar.atomList.size(); - // Set the PBC info - tempVar.xyzPBC = tsp.subVolumeBPC; - if(tempVar.xyzPBC[0]) {// pbc in x axis - tempVar.subVolumePBC = PBC_X; - if(tempVar.xyzPBC[1]) {// pbc in y axis - tempVar.subVolumePBC = PBC_XY; - if(tempVar.xyzPBC[2]) {// pbc in z axis - tempVar.subVolumePBC = PBC_XYZ; - } - } else if(tempVar.xyzPBC[2]) {// pbc in z axis - tempVar.subVolumePBC = PBC_XZ; - } - } else if(tempVar.xyzPBC[1]) {// pbc in y axis - tempVar.subVolumePBC = PBC_Y; - if(tempVar.xyzPBC[2]) {// pbc in z axis - tempVar.subVolumePBC = PBC_YZ; + // if the size of atom list is not zero, then we must calculate the + // center of subVolume + tempVar.calcSubVolCenter = tempVar.atomList.size(); + // Set the PBC info + tempVar.xyzPBC = tsp.subVolumeBPC; + if (tempVar.xyzPBC[0]) { // pbc in x axis + tempVar.subVolumePBC = PBC_X; + if (tempVar.xyzPBC[1]) { // pbc in y axis + tempVar.subVolumePBC = PBC_XY; + if (tempVar.xyzPBC[2]) { // pbc in z axis + tempVar.subVolumePBC = PBC_XYZ; } - } else if(tempVar.xyzPBC[2]) {// pbc in z axis - tempVar.subVolumePBC = PBC_Z; + } else if (tempVar.xyzPBC[2]) { // pbc in z axis + tempVar.subVolumePBC = PBC_XZ; } - - // Use all residue kind - if (tsp.selectedResKind[0] == "ALL") { - for(uint k = 0; k < molLookRef.GetNumCanSwapKind(); k++) { - uint kindIdx = molLookRef.GetCanSwapKind(k); - tempVar.selectedResKind.push_back(kindIdx); - } - } else { - // Sort user defined residue kind - std::sort(tsp.selectedResKind.begin(), tsp.selectedResKind.end()); - // Loop through all user defined residue name - for (uint i = 0; i < tsp.selectedResKind.size(); i++) { - std::string kindName = tsp.selectedResKind[i]; - bool found = false; - // Check if we have "kindName" in system - for(uint k = 0; k < molLookRef.GetNumCanSwapKind(); k++) { - uint kindIdx = molLookRef.GetCanSwapKind(k); - if(molRef.kinds[kindIdx].name == kindName) { - found = true; - tempVar.selectedResKind.push_back(kindIdx); - break; // break from first loop - } - } - // If there was no such a residue name, through error - if(!found) { - printf("Error: In Targeted-Swap move, residue name %s cannot be swapped or was not found in PDB/PSF file!\n", - kindName.c_str()); - exit(EXIT_FAILURE); - } - } + } else if (tempVar.xyzPBC[1]) { // pbc in y axis + tempVar.subVolumePBC = PBC_Y; + if (tempVar.xyzPBC[2]) { // pbc in z axis + tempVar.subVolumePBC = PBC_YZ; } -#if ENSEMBLE == GCMC - // default value of chemPot is system value - for(uint k = 0; k < molLookRef.GetNumKind(); k++) { - tempVar.chemPot.push_back(molRef.kinds[k].chemPot); + } else if (tempVar.xyzPBC[2]) { // pbc in z axis + tempVar.subVolumePBC = PBC_Z; + } + + // Use all residue kind + if (tsp.selectedResKind[0] == "ALL") { + for (uint k = 0; k < molLookRef.GetNumCanSwapKind(); k++) { + uint kindIdx = molLookRef.GetCanSwapKind(k); + tempVar.selectedResKind.push_back(kindIdx); } - // Set the chemical potential once we had a clear idea of our selected reskind - // and overwrite the system value - std::map::const_iterator start = tsp.subVolumeChemPot.cp.begin(); - std::map::const_iterator end = tsp.subVolumeChemPot.cp.end(); - while (start != end) { + } else { + // Sort user defined residue kind + std::sort(tsp.selectedResKind.begin(), tsp.selectedResKind.end()); + // Loop through all user defined residue name + for (uint i = 0; i < tsp.selectedResKind.size(); i++) { + std::string kindName = tsp.selectedResKind[i]; bool found = false; - std::string resname = start->first; - double cpot = start->second; - for (int k = 0; k < (int) tempVar.selectedResKind.size(); ++k) { - int kIndex = tempVar.selectedResKind[k]; - if(resname == molRef.kinds[kIndex].name) { + // Check if we have "kindName" in system + for (uint k = 0; k < molLookRef.GetNumCanSwapKind(); k++) { + uint kindIdx = molLookRef.GetCanSwapKind(k); + if (molRef.kinds[kindIdx].name == kindName) { found = true; - tempVar.chemPot[kIndex] = cpot; + tempVar.selectedResKind.push_back(kindIdx); + break; // break from first loop } } - //If there was no such a residue name, through error - if(!found) { - printf("Error: In Targeted-Swap move, residue name %s cannot be swapped or was not found in PDB/PSF file!\n", - resname.c_str()); + // If there was no such a residue name, through error + if (!found) { + printf("Error: In Targeted-Swap move, residue name %s cannot be " + "swapped or was not found in PDB/PSF file!\n", + kindName.c_str()); exit(EXIT_FAILURE); } - // make sure we use fugacity or chemical potential everywhere - if(ffRef.isFugacity != tsp.subVolumeChemPot.isFugacity) { - printf("Error: In Targeted-Swap move, chemPot and Fugacity cannot be defined together!\n"); - exit(EXIT_FAILURE); - } - - ++start; } -#endif - targetSwapParam[tsp.selectedBox].push_back(tempVar); - hasSubVolume[tsp.selectedBox] = true; } - - //Initialize the trial and acceptance - for(uint b = 0; b < BOX_TOTAL; ++b) { - if(hasSubVolume[b]) { - trial[b].resize(targetSwapParam[b].size()); - accepted[b].resize(targetSwapParam[b].size()); - for(uint idx = 0; idx < targetSwapParam[b].size(); ++idx) { - trial[b][idx].resize(molRef.GetKindsCount(), 0); - accepted[b][idx].resize(molRef.GetKindsCount(), 0); +#if ENSEMBLE == GCMC + // default value of chemPot is system value + for (uint k = 0; k < molLookRef.GetNumKind(); k++) { + tempVar.chemPot.push_back(molRef.kinds[k].chemPot); + } + // Set the chemical potential once we had a clear idea of our selected + // reskind and overwrite the system value + std::map::const_iterator start = + tsp.subVolumeChemPot.cp.begin(); + std::map::const_iterator end = + tsp.subVolumeChemPot.cp.end(); + while (start != end) { + bool found = false; + std::string resname = start->first; + double cpot = start->second; + for (int k = 0; k < (int)tempVar.selectedResKind.size(); ++k) { + int kIndex = tempVar.selectedResKind[k]; + if (resname == molRef.kinds[kIndex].name) { + found = true; + tempVar.chemPot[kIndex] = cpot; } } + // If there was no such a residue name, through error + if (!found) { + printf("Error: In Targeted-Swap move, residue name %s cannot be " + "swapped or was not found in PDB/PSF file!\n", + resname.c_str()); + exit(EXIT_FAILURE); + } + // make sure we use fugacity or chemical potential everywhere + if (ffRef.isFugacity != tsp.subVolumeChemPot.isFugacity) { + printf("Error: In Targeted-Swap move, chemPot and Fugacity cannot " + "be defined together!\n"); + exit(EXIT_FAILURE); + } + + ++start; } +#endif + targetSwapParam[tsp.selectedBox].push_back(tempVar); + hasSubVolume[tsp.selectedBox] = true; + } - // Get the atom index for growing seed for each atomKind - for(uint k = 0; k < molLookRef.GetNumKind(); k++) { - growingAtomIndex.push_back(GetGrowingAtomIndex(k)); + // Initialize the trial and acceptance + for (uint b = 0; b < BOX_TOTAL; ++b) { + if (hasSubVolume[b]) { + trial[b].resize(targetSwapParam[b].size()); + accepted[b].resize(targetSwapParam[b].size()); + for (uint idx = 0; idx < targetSwapParam[b].size(); ++idx) { + trial[b][idx].resize(molRef.GetKindsCount(), 0); + accepted[b][idx].resize(molRef.GetKindsCount(), 0); + } } + } - PrintTargetedSwapInfo(); + // Get the atom index for growing seed for each atomKind + for (uint k = 0; k < molLookRef.GetNumKind(); k++) { + growingAtomIndex.push_back(GetGrowingAtomIndex(k)); } + + PrintTargetedSwapInfo(); } + } virtual uint Prep(const double subDraw, const double movPerc); // To relax the system in NE_MTMC move - virtual uint PrepNEMTMC(const uint box, const uint midx = 0, const uint kidx = 0) { + virtual uint PrepNEMTMC(const uint box, const uint midx = 0, + const uint kidx = 0) { return mv::fail_state::NO_FAIL; } virtual uint Transform(); @@ -227,7 +223,6 @@ class TargetedSwap : public MoveBase virtual void PrintAcceptKind(); private: - double GetCoeff() const; uint GetBoxPairAndMol(const double subDraw, const double movPerc); uint PickMolInSubVolume(); @@ -235,7 +230,7 @@ class TargetedSwap : public MoveBase XYZ GetSubVolumeCenter(const uint &box, const uint &SubVIdx); // Check periodic boundary for subVolume void CheckSubVolumePBC(const uint &box); - void PrintTargetedSwapInfo(); + void PrintTargetedSwapInfo(); // Track the acceptance for each subVolume void AcceptSubVolumeIdx(const uint &state, const uint &kind, const uint &box); // Returns the center node in molecule's graph @@ -244,12 +239,13 @@ class TargetedSwap : public MoveBase bool FindMolInSubVolume(const uint box, const uint kind, const bool useGC); // find the molecule index that it's geometric center is within sub-volume template - bool SearchCavity_GC(std::vector &mol, const XYZ& center, - const XYZ& cavDim, const uint box, const uint kind); + bool SearchCavity_GC(std::vector &mol, const XYZ ¢er, + const XYZ &cavDim, const uint box, const uint kind); // find the molecule index that specific atom is within sub-volume template - bool SearchCavity_AC(std::vector &mol, const XYZ& center, const XYZ& cavDim, - const uint box, const uint kind, const int atomIdx); + bool SearchCavity_AC(std::vector &mol, const XYZ ¢er, + const XYZ &cavDim, const uint box, const uint kind, + const int atomIdx); uint sourceBox, destBox; uint pStart, pLen; uint molIndex, kindIndex; @@ -258,36 +254,36 @@ class TargetedSwap : public MoveBase double correct_old, correct_new, self_old, self_new; cbmc::TrialMol oldMol, newMol; Intermolecular tcLose, tcGain, recipLose, recipGain; - MoleculeLookup & molLookRef; - Forcefield const& ffRef; + MoleculeLookup &molLookRef; + Forcefield const &ffRef; std::vector growingAtomIndex; std::vector targetSwapParam[BOX_TOTAL]; std::vector molIdxInSubVolume[BOX_TOTAL]; - //For move acceptance of each molecule subVolume, and kind - std::vector< std::vector > trial[BOX_TOTAL], accepted[BOX_TOTAL]; + // For move acceptance of each molecule subVolume, and kind + std::vector> trial[BOX_TOTAL], accepted[BOX_TOTAL]; XYZ subVolCenter[BOX_TOTAL], subVolDim[BOX_TOTAL]; double subVolume[BOX_TOTAL]; bool hasSubVolume[BOX_TOTAL]; int pickedSubV[BOX_TOTAL]; - //sub-Volume periodicity for each axis + // sub-Volume periodicity for each axis int pbcMode[BOX_TOTAL]; bool rigidSwap; - //sub-Volume periodicity for each axis + // sub-Volume periodicity for each axis std::vector xyzPBC[BOX_TOTAL]; // true if we have PBC in x, y, or z axis }; // Need to fix it for GEMC -void TargetedSwap::PrintAcceptKind() -{ - for(uint b = 0; b < BOX_TOTAL; ++b) { - if(hasSubVolume[b]) { - for(uint idx = 0; idx < targetSwapParam[b].size(); ++idx) { - for(uint k = 0; k < targetSwapParam[b][idx].selectedResKind.size(); ++k) { +void TargetedSwap::PrintAcceptKind() { + for (uint b = 0; b < BOX_TOTAL; ++b) { + if (hasSubVolume[b]) { + for (uint idx = 0; idx < targetSwapParam[b].size(); ++idx) { + for (uint k = 0; k < targetSwapParam[b][idx].selectedResKind.size(); + ++k) { int tsKind = targetSwapParam[b][idx].selectedResKind[k]; int t = trial[b][idx][tsKind]; int a = accepted[b][idx][tsKind]; - double percentAccept = (t ? 100 * (double)a/t: 0.0); + double percentAccept = (t ? 100 * (double)a / t : 0.0); char msg[257]; sprintf(msg, "%% Accepted Targeted-Trans(%d)", idx); printf("%-30s %-5s ", msg, molRef.kinds[tsKind].name.c_str()); @@ -298,8 +294,7 @@ void TargetedSwap::PrintAcceptKind() } } -inline uint TargetedSwap::Prep(const double subDraw, const double movPerc) -{ +inline uint TargetedSwap::Prep(const double subDraw, const double movPerc) { GOMC_EVENT_START(1, GomcProfileEvent::PREP_TARGETED_SWAP); overlap = false; // Pick the source, dest box. Pick the subVolume in each box (if exist) @@ -310,27 +305,29 @@ inline uint TargetedSwap::Prep(const double subDraw, const double movPerc) oldMol.SetCoords(coordCurrRef, pStart); // We need to copy the oldMol coordinate to newMol in order to be able to - // insert rigidly in dest box. This means we need to unwrap it using source box, - // and then wrap it using dest box + // insert rigidly in dest box. This means we need to unwrap it using source + // box, and then wrap it using dest box XYZArray molA(pLen); coordCurrRef.CopyRange(molA, pStart, 0, pLen); boxDimRef.UnwrapPBC(molA, sourceBox, comCurrRef.Get(molIndex)); boxDimRef.WrapPBC(molA, destBox); - //set coordinate of mole to newMol, later it will shift to center + // set coordinate of mole to newMol, later it will shift to center newMol.SetCoords(molA, 0); // the trial configuration has cavity but COM is not fix and no rotation // around backbone - if(hasSubVolume[sourceBox]) { // deletion - // Since the subVolume is orthogonal, no need to calculate and set the cellBasis - // matrix. The default value for cellBasis matrix is I - oldMol.SetSeed(subVolCenter[sourceBox], subVolDim[sourceBox], true, false, false); + if (hasSubVolume[sourceBox]) { // deletion + // Since the subVolume is orthogonal, no need to calculate and set the + // cellBasis matrix. The default value for cellBasis matrix is I + oldMol.SetSeed(subVolCenter[sourceBox], subVolDim[sourceBox], true, false, + false); oldMol.SetGrowingAtomIndex(growingAtomIndex[kindIndex]); } - if(hasSubVolume[destBox]) { //insertion - // Since the subVolume is orthogonal, no need to calculate and set the cellBasis - // matrix. The default value for cellBasis matrix is I - newMol.SetSeed(subVolCenter[destBox], subVolDim[destBox], true, false, false); + if (hasSubVolume[destBox]) { // insertion + // Since the subVolume is orthogonal, no need to calculate and set the + // cellBasis matrix. The default value for cellBasis matrix is I + newMol.SetSeed(subVolCenter[destBox], subVolDim[destBox], true, false, + false); newMol.SetGrowingAtomIndex(growingAtomIndex[kindIndex]); } } @@ -338,8 +335,8 @@ inline uint TargetedSwap::Prep(const double subDraw, const double movPerc) return state; } -inline uint TargetedSwap::GetBoxPairAndMol(const double subDraw, const double movPerc) -{ +inline uint TargetedSwap::GetBoxPairAndMol(const double subDraw, + const double movPerc) { uint state = mv::fail_state::NO_FAIL; // 1. Pick a pair of box to determin source and destination box. @@ -348,28 +345,31 @@ inline uint TargetedSwap::GetBoxPairAndMol(const double subDraw, const double mo molIdxInSubVolume[destBox].clear(); rigidSwap = true; // If we have a subvolume for source box, pick one of the subvolume randomely - if(hasSubVolume[sourceBox]) { + if (hasSubVolume[sourceBox]) { int SubVIdx_source = prng.randIntExc(targetSwapParam[sourceBox].size()); // Set the picked subVolume parameter for source box pickedSubV[sourceBox] = SubVIdx_source; - pbcMode[sourceBox] = targetSwapParam[sourceBox][SubVIdx_source].subVolumePBC; + pbcMode[sourceBox] = + targetSwapParam[sourceBox][SubVIdx_source].subVolumePBC; xyzPBC[sourceBox] = targetSwapParam[sourceBox][SubVIdx_source].xyzPBC; - subVolDim[sourceBox] = targetSwapParam[sourceBox][SubVIdx_source].subVolumeDim; + subVolDim[sourceBox] = + targetSwapParam[sourceBox][SubVIdx_source].subVolumeDim; subVolume[sourceBox] = targetSwapParam[sourceBox][SubVIdx_source].subVolume; rigidSwap = targetSwapParam[sourceBox][SubVIdx_source].rigidSwap; - //determin if we should calculate the center of subvolume or not + // determin if we should calculate the center of subvolume or not if (targetSwapParam[sourceBox][SubVIdx_source].calcSubVolCenter) { subVolCenter[sourceBox] = GetSubVolumeCenter(sourceBox, SubVIdx_source); } else { - subVolCenter[sourceBox] = targetSwapParam[sourceBox][SubVIdx_source].subVolumeCenter; + subVolCenter[sourceBox] = + targetSwapParam[sourceBox][SubVIdx_source].subVolumeCenter; } - // Wrap the center of subVolume and make sure the it's dimension is less than - // simulation box + // Wrap the center of subVolume and make sure the it's dimension is less + // than simulation box CheckSubVolumePBC(sourceBox); } // If we have a subvolume for dest box, pick one of the subvolume randomely - if(hasSubVolume[destBox]) { + if (hasSubVolume[destBox]) { int SubVIdx_dest = prng.randIntExc(targetSwapParam[destBox].size()); // Set the picked subVolume parameter for dest box pickedSubV[destBox] = SubVIdx_dest; @@ -378,43 +378,50 @@ inline uint TargetedSwap::GetBoxPairAndMol(const double subDraw, const double mo subVolDim[destBox] = targetSwapParam[destBox][SubVIdx_dest].subVolumeDim; subVolume[destBox] = targetSwapParam[destBox][SubVIdx_dest].subVolume; rigidSwap = targetSwapParam[destBox][SubVIdx_dest].rigidSwap; - //determin if we should calculate the center of subvolume or not + // determin if we should calculate the center of subvolume or not if (targetSwapParam[destBox][SubVIdx_dest].calcSubVolCenter) { subVolCenter[destBox] = GetSubVolumeCenter(destBox, SubVIdx_dest); } else { - subVolCenter[destBox] = targetSwapParam[destBox][SubVIdx_dest].subVolumeCenter; + subVolCenter[destBox] = + targetSwapParam[destBox][SubVIdx_dest].subVolumeCenter; } - // Wrap the center of subVolume and make sure the it's dimension is less than - // simulation box + // Wrap the center of subVolume and make sure the it's dimension is less + // than simulation box CheckSubVolumePBC(destBox); } // 2. Pick a molecule kind - // For the simulations, where all subVolumes are in one box we can do the following. - // If there are subVolumes in each box, then we have to make sure that targeted - // residue kind in all subvolumes are exactly identical. Otherwise the results would + // For the simulations, where all subVolumes are in one box we can do the + // following. If there are subVolumes in each box, then we have to make sure + // that targeted residue kind in all subvolumes are exactly identical. + // Otherwise the results would // would be biased. - if(hasSubVolume[sourceBox]) { + if (hasSubVolume[sourceBox]) { // Pick a molecule kind that specified for sourceBox subvolume - uint i = prng.randIntExc(targetSwapParam[sourceBox][pickedSubV[sourceBox]].selectedResKind.size()); - kindIndex = targetSwapParam[sourceBox][pickedSubV[sourceBox]].selectedResKind[i]; + uint i = prng.randIntExc(targetSwapParam[sourceBox][pickedSubV[sourceBox]] + .selectedResKind.size()); + kindIndex = + targetSwapParam[sourceBox][pickedSubV[sourceBox]].selectedResKind[i]; } else if (hasSubVolume[destBox]) { // Pick a molecule kind that specified for destBox subvolume - uint i = prng.randIntExc(targetSwapParam[destBox][pickedSubV[destBox]].selectedResKind.size()); - kindIndex = targetSwapParam[destBox][pickedSubV[destBox]].selectedResKind[i]; + uint i = prng.randIntExc( + targetSwapParam[destBox][pickedSubV[destBox]].selectedResKind.size()); + kindIndex = + targetSwapParam[destBox][pickedSubV[destBox]].selectedResKind[i]; } else { - printf("Error: In Targeted-Swap move, no subVolume was defined for any Box!\n"); + printf("Error: In Targeted-Swap move, no subVolume was defined for any " + "Box!\n"); exit(EXIT_FAILURE); } // 3. Pick a molecule Index for the picked molecule kind state = PickMolInSubVolume(); - #if ENSEMBLE == GCMC - if(state == mv::fail_state::NO_MOL_OF_KIND_IN_BOX && sourceBox == mv::BOX1) { - std::cout << "Error: There are no molecules of kind " << - molRef.kinds[kindIndex].name << " left in reservoir.\n"; + if (state == mv::fail_state::NO_MOL_OF_KIND_IN_BOX && sourceBox == mv::BOX1 && + hasSubVolume[sourceBox]) { + std::cout << "Error: There are no molecules of kind " + << molRef.kinds[kindIndex].name << " left in reservoir.\n"; exit(EXIT_FAILURE); } #endif @@ -427,8 +434,8 @@ inline uint TargetedSwap::GetBoxPairAndMol(const double subDraw, const double mo return state; } -inline XYZ TargetedSwap::GetSubVolumeCenter(const uint &box, const uint &subVIdx) -{ +inline XYZ TargetedSwap::GetSubVolumeCenter(const uint &box, + const uint &subVIdx) { int i; TSwapParam tsp = targetSwapParam[box][subVIdx]; int listSize = tsp.atomList.size(); @@ -437,13 +444,14 @@ inline XYZ TargetedSwap::GetSubVolumeCenter(const uint &box, const uint &subVIdx XYZ center = reference; XYZ atomCoord; // start from next atom index - for(i = 1; i < listSize; ++i) { - if(molLookRef.IsAtomInBox(tsp.atomList[i], box)) { + for (i = 1; i < listSize; ++i) { + if (molLookRef.IsAtomInBox(tsp.atomList[i], box)) { atomCoord = coordCurrRef.Get(tsp.atomList[i]); center += boxDimRef.UnwrapPBC(atomCoord, box, reference); } else { - printf("Error: In Targeted-Swap move, atom index %d does not exist in box %d!\n", - tsp.atomList[i], box); + printf("Error: In Targeted-Swap move, atom index %d does not exist in " + "box %d!\n", + tsp.atomList[i], box); printf("Error: Cannot calculate the center of subVolume %d!\n", subVIdx); exit(EXIT_FAILURE); } @@ -454,24 +462,26 @@ inline XYZ TargetedSwap::GetSubVolumeCenter(const uint &box, const uint &subVIdx return center; } -inline void TargetedSwap::CheckSubVolumePBC(const uint &box) -{ +inline void TargetedSwap::CheckSubVolumePBC(const uint &box) { XYZ boxAxis = boxDimRef.GetAxis(box); int subVolIdx = targetSwapParam[box][pickedSubV[box]].subVolumeIdx; bool shrunk = false; // Check the subVolume dimension - if(subVolDim[box].x > boxAxis.x) { - printf("Error: In Targeted-Swap move, box dimension in X axis shrunk bellow %g A for Subvolume %d!\n", + if (subVolDim[box].x > boxAxis.x) { + printf("Error: In Targeted-Swap move, box dimension in X axis shrunk " + "bellow %g A for Subvolume %d!\n", subVolDim[box].x, subVolIdx); shrunk = true; } - if(subVolDim[box].y > boxAxis.y) { - printf("Error: In Targeted-Swap move, box dimension in Y axis shrunk bellow %g A for Subvolume %d!\n", + if (subVolDim[box].y > boxAxis.y) { + printf("Error: In Targeted-Swap move, box dimension in Y axis shrunk " + "bellow %g A for Subvolume %d!\n", subVolDim[box].y, subVolIdx); shrunk = true; } - if(subVolDim[box].z > boxAxis.z) { - printf("Error: In Targeted-Swap move, box dimension in Z axis shrunk bellow %g A for Subvolume %d!\n", + if (subVolDim[box].z > boxAxis.z) { + printf("Error: In Targeted-Swap move, box dimension in Z axis shrunk " + "bellow %g A for Subvolume %d!\n", subVolDim[box].z, subVolIdx); shrunk = true; } @@ -482,54 +492,69 @@ inline void TargetedSwap::CheckSubVolumePBC(const uint &box) // need to look at unslant center in order to compare with XYZ axis XYZ unSlanCenter = boxDimRef.TransformUnSlant(subVolCenter[box], box); // Check the center or subvolume - if((unSlanCenter.x >= boxAxis.x) || (unSlanCenter.x < 0)) { - printf("Error: In Targeted-Swap move, subVolume center.x %g A for Subvolume %d is out of range of axis.x %g A!\n", + if ((unSlanCenter.x >= boxAxis.x) || (unSlanCenter.x < 0)) { + printf("Error: In Targeted-Swap move, subVolume center.x %g A for " + "Subvolume %d is out of range of axis.x %g A!\n", subVolCenter[box].x, subVolIdx, boxAxis.x); - printf(" : Define the subVolume center.x within the simulation box or turn on the PBC in x axis.\n"); + printf(" : Define the subVolume center.x within the simulation box or " + "turn on the PBC in x axis.\n"); shrunk = true; } - if((unSlanCenter.y >= boxAxis.y) || (unSlanCenter.y < 0)) { - printf("Error: In Targeted-Swap move, subVolume center.y %g A for Subvolume %d is out of range of axis.y %g A!\n", + if ((unSlanCenter.y >= boxAxis.y) || (unSlanCenter.y < 0)) { + printf("Error: In Targeted-Swap move, subVolume center.y %g A for " + "Subvolume %d is out of range of axis.y %g A!\n", subVolCenter[box].y, subVolIdx, boxAxis.y); - printf(" : Define the subVolume center.y within the simulation box or turn on the PBC in y axis.\n"); + printf(" : Define the subVolume center.y within the simulation box or " + "turn on the PBC in y axis.\n"); shrunk = true; } - if((unSlanCenter.z >= boxAxis.z) || (unSlanCenter.z < 0)) { - printf("Error: In Targeted-Swap move, subVolume center.z %g A for Subvolume %d is out of range of axis.z %g A!\n", + if ((unSlanCenter.z >= boxAxis.z) || (unSlanCenter.z < 0)) { + printf("Error: In Targeted-Swap move, subVolume center.z %g A for " + "Subvolume %d is out of range of axis.z %g A!\n", subVolCenter[box].z, subVolIdx, boxAxis.z); - printf(" : Define the subVolume center.z within the simulation box or turn on the PBC in z axis.\n"); + printf(" : Define the subVolume center.z within the simulation box or " + "turn on the PBC in z axis.\n"); shrunk = true; } - //check the subVolume dimensions with respect to simBox + // check the subVolume dimensions with respect to simBox XYZ unSlantMaxDim = unSlanCenter + (subVolDim[box] * 0.5); - XYZ unSlantMinDim = unSlanCenter - (subVolDim[box] * 0.5); + XYZ unSlantMinDim = unSlanCenter - (subVolDim[box] * 0.5); XYZ slantMaxDim = subVolCenter[box] + (subVolDim[box] * 0.5); XYZ slantMinDim = subVolCenter[box] - (subVolDim[box] * 0.5); - if(!xyzPBC[box][0]) { // no PBC in x axis + if (!xyzPBC[box][0]) { // no PBC in x axis // need to use >= because if atom is exactly on axis, it would wrap to 0.0! - if((unSlantMaxDim.x >= boxAxis.x) || (unSlantMinDim.x < 0)) { - printf("Error: In Targeted-Swap move with no PBC in x axis, subVolume.x range [%g-%g] A for Subvolume %d is on the edge or out of range of axis.x %g A!\n", - slantMinDim.x, slantMaxDim.x, subVolIdx, boxAxis.x); - printf(" : Decrease the subVolume dimension.x or turn on the PBC in x axis.\n"); + if ((unSlantMaxDim.x >= boxAxis.x) || (unSlantMinDim.x < 0)) { + printf("Error: In Targeted-Swap move with no PBC in x axis, subVolume.x " + "range [%g-%g] A for Subvolume %d is on the edge or out of range " + "of axis.x %g A!\n", + slantMinDim.x, slantMaxDim.x, subVolIdx, boxAxis.x); + printf(" : Decrease the subVolume dimension.x or turn on the PBC in " + "x axis.\n"); shrunk = true; } } - if(!xyzPBC[box][1]) { // no PBC in y axis + if (!xyzPBC[box][1]) { // no PBC in y axis // need to use >= because if atom is exactly on axis, it would wrap to 0.0! - if((unSlantMaxDim.y >= boxAxis.y) || (unSlantMinDim.y < 0)) { - printf("Error: In Targeted-Swap move with no PBC in y axis, subVolume.y range [%g-%g] A for Subvolume %d is on the edge or out of range of axis.y %g A!\n", - slantMinDim.y, slantMaxDim.y, subVolIdx, boxAxis.y); - printf(" : Decrease the subVolume dimension.y or turn on the PBC in y axis.\n"); + if ((unSlantMaxDim.y >= boxAxis.y) || (unSlantMinDim.y < 0)) { + printf("Error: In Targeted-Swap move with no PBC in y axis, subVolume.y " + "range [%g-%g] A for Subvolume %d is on the edge or out of range " + "of axis.y %g A!\n", + slantMinDim.y, slantMaxDim.y, subVolIdx, boxAxis.y); + printf(" : Decrease the subVolume dimension.y or turn on the PBC in " + "y axis.\n"); shrunk = true; } } - if(!xyzPBC[box][2]) { // no PBC in z axis + if (!xyzPBC[box][2]) { // no PBC in z axis // need to use >= because if atom is exactly on axis, it would wrap to 0.0! - if((unSlantMaxDim.z >= boxAxis.z) || (unSlantMinDim.z < 0)) { - printf("Error: In Targeted-Swap move with no PBC in z axis, subVolume.z range [%g-%g] A for Subvolume %d is on the edge or out of range of axis.z %g A!\n", - slantMinDim.z, slantMaxDim.z, subVolIdx, boxAxis.z); - printf(" : Decrease the subVolume dimension.z or turn on the PBC in z axis.\n"); + if ((unSlantMaxDim.z >= boxAxis.z) || (unSlantMinDim.z < 0)) { + printf("Error: In Targeted-Swap move with no PBC in z axis, subVolume.z " + "range [%g-%g] A for Subvolume %d is on the edge or out of range " + "of axis.z %g A!\n", + slantMinDim.z, slantMaxDim.z, subVolIdx, boxAxis.z); + printf(" : Decrease the subVolume dimension.z or turn on the PBC in " + "z axis.\n"); shrunk = true; } } @@ -539,21 +564,19 @@ inline void TargetedSwap::CheckSubVolumePBC(const uint &box) } } -inline uint TargetedSwap::PickMolInSubVolume() -{ - +inline uint TargetedSwap::PickMolInSubVolume() { uint rejectState = mv::fail_state::NO_FAIL; - if(hasSubVolume[sourceBox]) { - // Search through all molecule in the subVolume and randomely pick + if (hasSubVolume[sourceBox]) { + // Search through all molecule in the subVolume and randomely pick // one of the picked kind bool foundMol = FindMolInSubVolume(sourceBox, kindIndex, rigidSwap); - if(foundMol) { + if (foundMol) { // The return vector, stores unique molecule index uint i = prng.randIntExc(molIdxInSubVolume[sourceBox].size()); molIndex = molIdxInSubVolume[sourceBox][i]; } else { - //reject the move if no molecule was find + // reject the move if no molecule was find rejectState = mv::fail_state::NO_MOL_OF_KIND_IN_BOX; } } else { // means we have subVolume in destBox @@ -566,17 +589,16 @@ inline uint TargetedSwap::PickMolInSubVolume() return rejectState; } -inline uint TargetedSwap::Transform() -{ +inline uint TargetedSwap::Transform() { GOMC_EVENT_START(1, GomcProfileEvent::TRANS_TARGETED_SWAP); cellList.RemoveMol(molIndex, sourceBox, coordCurrRef); - if(rigidSwap) { + if (rigidSwap) { molRef.kinds[kindIndex].BuildIDOld(oldMol, molIndex); - //Add bonded energy because we don't consider it in DCRotateCOM.cpp + // Add bonded energy because we don't consider it in DCRotateCOM.cpp oldMol.AddEnergy(calcEnRef.MoleculeIntra(oldMol)); molRef.kinds[kindIndex].BuildIDNew(newMol, molIndex); - //Add bonded energy because we don't consider it in DCRotateCOM.cpp + // Add bonded energy because we don't consider it in DCRotateCOM.cpp newMol.AddEnergy(calcEnRef.MoleculeIntra(newMol)); } else { // insert or delete using CD-CBMC starting from growingatom Index @@ -587,8 +609,7 @@ inline uint TargetedSwap::Transform() return mv::fail_state::NO_FAIL; } -inline void TargetedSwap::CalcEn() -{ +inline void TargetedSwap::CalcEn() { GOMC_EVENT_START(1, GomcProfileEvent::CALC_EN_TARGETED_SWAP); W_tc = 1.0; W_recip = 1.0; @@ -608,52 +629,53 @@ inline void TargetedSwap::CalcEn() correct_old = calcEwald->SwapCorrection(oldMol); self_new = calcEwald->SwapSelf(newMol); self_old = calcEwald->SwapSelf(oldMol); - //SwapDestRecip must be called first to backup the cosMol and sinMol - recipGain.energy = - calcEwald->SwapDestRecip(newMol, destBox, molIndex); - recipLose.energy = - calcEwald->SwapSourceRecip(oldMol, sourceBox, molIndex); - //need to contribute the self and correction energy - W_recip = exp(-1.0 * ffRef.beta * (recipGain.energy + recipLose.energy + - correct_new - correct_old + - self_new - self_old)); + // SwapDestRecip must be called first to backup the cosMol and sinMol + recipGain.energy = calcEwald->SwapDestRecip(newMol, destBox, molIndex); + recipLose.energy = calcEwald->SwapSourceRecip(oldMol, sourceBox, molIndex); + // need to contribute the self and correction energy + W_recip = exp(-1.0 * ffRef.beta * + (recipGain.energy + recipLose.energy + correct_new - + correct_old + self_new - self_old)); } GOMC_EVENT_STOP(1, GomcProfileEvent::CALC_EN_TARGETED_SWAP); } -inline double TargetedSwap::GetCoeff() const -{ +inline double TargetedSwap::GetCoeff() const { #if ENSEMBLE == GEMC printf("Error: GOMC does not support Targeted-Swap for GEMC!\n"); exit(EXIT_FAILURE); // Need to be implemented. // XXXXXXXXXXXXXXXXXXXXXX #elif ENSEMBLE == GCMC - if (sourceBox == mv::BOX0) { //Delete case - double molNumber = double(molIdxInSubVolume[sourceBox].size()); + if (sourceBox == mv::BOX0) { // Delete case + double molNumber = double(molIdxInSubVolume[sourceBox].size()); double invVolume = 1.0 / subVolume[sourceBox]; - double chemicalP = targetSwapParam[sourceBox][pickedSubV[sourceBox]].chemPot[kindIndex]; + double chemicalP = + targetSwapParam[sourceBox][pickedSubV[sourceBox]].chemPot[kindIndex]; /* - if (molIdxInSubVolume[sourceBox].size() != molLookRef.NumKindInBox(kindIndex, sourceBox)) { - printf("Error: %d in subVolume vs %d in box!\n", molIdxInSubVolume[sourceBox].size(), + if (molIdxInSubVolume[sourceBox].size() != + molLookRef.NumKindInBox(kindIndex, sourceBox)) { printf("Error: %d in + subVolume vs %d in box!\n", molIdxInSubVolume[sourceBox].size(), molLookRef.NumKindInBox(kindIndex, sourceBox)); } */ - if(ffRef.isFugacity) { + if (ffRef.isFugacity) { return molNumber * invVolume / (BETA * chemicalP); } else { return molNumber * invVolume * exp(-BETA * chemicalP); } - } else { //Insertion case - double molNumber = double(molIdxInSubVolume[destBox].size()); + } else { // Insertion case + double molNumber = double(molIdxInSubVolume[destBox].size()); double volume = subVolume[destBox]; - double chemicalP = targetSwapParam[destBox][pickedSubV[destBox]].chemPot[kindIndex]; + double chemicalP = + targetSwapParam[destBox][pickedSubV[destBox]].chemPot[kindIndex]; /* - if (molIdxInSubVolume[destBox].size() != molLookRef.NumKindInBox(kindIndex, destBox)) { - printf("Error: %d in subVolume vs %d in box!\n", molIdxInSubVolume[destBox].size(), - molLookRef.NumKindInBox(kindIndex, destBox)); + if (molIdxInSubVolume[destBox].size() != molLookRef.NumKindInBox(kindIndex, + destBox)) { printf("Error: %d in subVolume vs %d in box!\n", + molIdxInSubVolume[destBox].size(), molLookRef.NumKindInBox(kindIndex, + destBox)); } */ - if(ffRef.isFugacity) { + if (ffRef.isFugacity) { return volume / (molNumber + 1) * (BETA * chemicalP); } else { return volume / (molNumber + 1) * exp(BETA * chemicalP); @@ -662,49 +684,47 @@ inline double TargetedSwap::GetCoeff() const #endif } -inline void TargetedSwap::Accept(const uint rejectState, const ulong step) -{ - GOMC_EVENT_START(1, GomcProfileEvent::ACC_TARGETED_SWAP); +inline void TargetedSwap::Accept(const uint rejectState, const ulong step) { + GOMC_EVENT_START(1, GomcProfileEvent::ACC_TARGETED_SWAP); bool result; - //If we didn't skip the move calculation - if(rejectState == mv::fail_state::NO_FAIL) { + // If we didn't skip the move calculation + if (rejectState == mv::fail_state::NO_FAIL) { double molTransCoeff = GetCoeff(); double Wo = oldMol.GetWeight(); double Wn = newMol.GetWeight(); double Wrat = Wn / Wo * W_tc * W_recip; - //safety to make sure move will be rejected in overlap case - if(newMol.GetWeight() > SMALL_WEIGHT && !overlap) { + // safety to make sure move will be rejected in overlap case + if (newMol.GetWeight() > SMALL_WEIGHT && !overlap) { result = prng() < molTransCoeff * Wrat; } else result = false; - if(result) { - //Add tail corrections - sysPotRef.boxEnergy[sourceBox].tc += tcLose.energy; - sysPotRef.boxEnergy[destBox].tc += tcGain.energy; - //Add rest of energy. + if (result) { + // Add tail corrections + sysPotRef.boxEnergy[sourceBox].tailCorrection += tcLose.energy; + sysPotRef.boxEnergy[destBox].tailCorrection += tcGain.energy; + // Add rest of energy. sysPotRef.boxEnergy[sourceBox] -= oldMol.GetEnergy(); sysPotRef.boxEnergy[destBox] += newMol.GetEnergy(); - //Add Reciprocal energy + // Add Reciprocal energy sysPotRef.boxEnergy[sourceBox].recip += recipLose.energy; sysPotRef.boxEnergy[destBox].recip += recipGain.energy; - //Add correction energy + // Add correction energy sysPotRef.boxEnergy[sourceBox].correction -= correct_old; sysPotRef.boxEnergy[destBox].correction += correct_new; - //Add self energy + // Add self energy sysPotRef.boxEnergy[sourceBox].self -= self_old; sysPotRef.boxEnergy[destBox].self += self_new; - //Set coordinates, new COM; shift index to new box's list + // Set coordinates, new COM; shift index to new box's list newMol.GetCoords().CopyRange(coordCurrRef, 0, pStart, pLen); comCurrRef.SetNew(molIndex, destBox); - molLookRef.ShiftMolBox(molIndex, sourceBox, destBox, - kindIndex); + molLookRef.ShiftMolBox(molIndex, sourceBox, destBox, kindIndex); cellList.AddMol(molIndex, destBox, coordCurrRef); - //Zero out box energies to prevent small number - //errors in double. + // Zero out box energies to prevent small number + // errors in double. if (molLookRef.NumInBox(sourceBox) == 0) { sysPotRef.boxEnergy[sourceBox].Zero(); sysPotRef.boxVirial[sourceBox].Zero(); @@ -718,31 +738,29 @@ inline void TargetedSwap::Accept(const uint rejectState, const ulong step) calcEwald->UpdateRecip(sourceBox); calcEwald->UpdateRecip(destBox); - //Retotal + // Retotal sysPotRef.Total(); // Update the velocity velocity.UpdateMolVelocity(molIndex, destBox); } else { cellList.AddMol(molIndex, sourceBox, coordCurrRef); - //when weight is 0, MolDestSwap() will not be executed, thus cos/sin - //molRef will not be changed. Also since no memcpy, doing restore - //results in memory overwrite + // when weight is 0, MolDestSwap() will not be executed, thus cos/sin + // molRef will not be changed. Also since no memcpy, doing restore + // results in memory overwrite if (newMol.GetWeight() != 0.0 && !overlap) { calcEwald->RestoreMol(molIndex); } } - } else //we didn't even try because we knew it would fail + } else // we didn't even try because we knew it would fail result = false; moveSetRef.Update(mv::TARGETED_SWAP, result, destBox, kindIndex); AcceptSubVolumeIdx(result, kindIndex, destBox); - GOMC_EVENT_STOP(1, GomcProfileEvent::ACC_TARGETED_SWAP); + GOMC_EVENT_STOP(1, GomcProfileEvent::ACC_TARGETED_SWAP); } - -uint TargetedSwap::GetGrowingAtomIndex(const uint k) -{ +uint TargetedSwap::GetGrowingAtomIndex(const uint k) { // if molecule kind is not swapable, dont waste time to get the // center node. This kind will not be selected to swap if (!molLookRef.IsKindSwapable(k)) { @@ -750,7 +768,7 @@ uint TargetedSwap::GetGrowingAtomIndex(const uint k) } // If molecule is mono or diatomic, retrune index 0 - if (molRef.kinds[k].NumAtoms() <= 2) { + if (molRef.kinds[k].NumAtoms() <= 2) { return 0; } @@ -759,19 +777,19 @@ uint TargetedSwap::GetGrowingAtomIndex(const uint k) { MoleculeKind &kind = molRef.kinds[k]; FloydWarshallCycle flw(kind.NumAtoms()); - //Setup the node's degree + // Setup the node's degree uint bondCount = kind.bondList.count; - for (int i = 0; i < (int) bondCount; ++i) { + for (int i = 0; i < (int)bondCount; ++i) { flw.AddEdge(kind.bondList.part1[i], kind.bondList.part2[i]); } // get the centric node int centric = flw.GetCentricNode(); - + // If it was not successfull, it returns -1 - if(centric == -1) { + if (centric == -1) { printf("Error: In TargetedSwap move, no center atom was found for %s!\n", - kind.name.c_str()); + kind.name.c_str()); exit(EXIT_FAILURE); } @@ -779,53 +797,63 @@ uint TargetedSwap::GetGrowingAtomIndex(const uint k) } } -void TargetedSwap::PrintTargetedSwapInfo() -{ +void TargetedSwap::PrintTargetedSwapInfo() { int i, k, b; - for(b = 0; b < BOX_TOTAL; ++b) { - for (i = 0; i < (int) targetSwapParam[b].size(); ++i) { + for (b = 0; b < BOX_TOTAL; ++b) { + for (i = 0; i < (int)targetSwapParam[b].size(); ++i) { TSwapParam tsp = targetSwapParam[b][i]; - printf("%-40s %d: \n", "Info: Targeted-Swap parameter for subVolume index", - tsp.subVolumeIdx); - printf("%-40s %d \n", " SubVolume Box:", b); + printf("%-40s %d: \n", + "Info: Targeted-Swap parameter for subVolume index", + tsp.subVolumeIdx); + printf("%-40s %d \n", " SubVolume Box:", b); if (tsp.calcSubVolCenter) { - printf("%-40s Using %lu defined atom indexes \n", " Calculating subVolume center:", - tsp.atomList.size()); + printf("%-40s Using %zu defined atom indexes \n", + " Calculating subVolume center:", tsp.atomList.size()); int max = *std::max_element(tsp.atomList.begin(), tsp.atomList.end()); - if(max >= (int) coordCurrRef.Count()) { - printf("Error: Atom index %d is beyond total number of atoms (%d) in the system!\n", + if (max >= (int)coordCurrRef.Count()) { + printf("Error: Atom index %d is beyond total number of atoms (%d) in " + "the system!\n", max, coordCurrRef.Count()); printf(" Make sure to use 0 based atom index!\n"); exit(EXIT_FAILURE); } } else { - printf("%-40s %g %g %g \n", " SubVolume center:", - tsp.subVolumeCenter.x, tsp.subVolumeCenter.y, tsp.subVolumeCenter.z); + printf("%-40s %g %g %g \n", + " SubVolume center:", tsp.subVolumeCenter.x, + tsp.subVolumeCenter.y, tsp.subVolumeCenter.z); } - - printf("%-40s %s%s%s \n", " SubVolume PBC:", (tsp.xyzPBC[0] ? "X" : ""), - (tsp.xyzPBC[1] ? "Y" : ""), (tsp.xyzPBC[2] ? "Z" : "")); - printf("%-40s %g %g %g \n", " SubVolume dimension:", - tsp.subVolumeDim.x, tsp.subVolumeDim.y, tsp.subVolumeDim.z); - printf("%-40s %s \n", " SubVolume Swap type:", (tsp.rigidSwap ? "Rigid body" : "Flexible")); - printf("%-40s ", " Targeted residue kind:"); - for (k = 0; k < (int) tsp.selectedResKind.size(); ++k) { + + printf("%-40s %s%s%s \n", + " SubVolume PBC:", (tsp.xyzPBC[0] ? "X" : ""), + (tsp.xyzPBC[1] ? "Y" : ""), (tsp.xyzPBC[2] ? "Z" : "")); + printf("%-40s %g %g %g \n", + " SubVolume dimension:", tsp.subVolumeDim.x, + tsp.subVolumeDim.y, tsp.subVolumeDim.z); + printf("%-40s %s \n", " SubVolume Swap type:", + (tsp.rigidSwap ? "Rigid body" : "Flexible")); + printf("%-40s ", " Targeted residue kind:"); + for (k = 0; k < (int)tsp.selectedResKind.size(); ++k) { printf("%-5s ", molRef.kinds[tsp.selectedResKind[k]].name.c_str()); } printf("\n"); - if(!tsp.rigidSwap) { - for (k = 0; k < (int) tsp.selectedResKind.size(); ++k) { + if (!tsp.rigidSwap) { + for (k = 0; k < (int)tsp.selectedResKind.size(); ++k) { int kIdx = tsp.selectedResKind[k]; - printf("%-40s %s: (%d, %s) \n", " Starting atom (index, name) for", - molRef.kinds[kIdx].name.c_str(), growingAtomIndex[kIdx], - molRef.kinds[kIdx].atomNames[growingAtomIndex[kIdx]].c_str()); + printf("%-40s %s: (%d, %s) \n", + " Starting atom (index, name) for", + molRef.kinds[kIdx].name.c_str(), growingAtomIndex[kIdx], + molRef.kinds[kIdx].atomNames[growingAtomIndex[kIdx]].c_str()); } } #if ENSEMBLE == GCMC - printf("%-40s ", (ffRef.isFugacity ? " Targeted fugacity (bar):" : " Targeted chemical potential (K):")); - for (k = 0; k < (int) tsp.selectedResKind.size(); ++k) { + printf("%-40s ", + (ffRef.isFugacity ? " Targeted fugacity (bar):" + : " Targeted chemical potential (K):")); + for (k = 0; k < (int)tsp.selectedResKind.size(); ++k) { int kIdx = tsp.selectedResKind[k]; - double value = tsp.chemPot[kIdx] / (ffRef.isFugacity ? unit::BAR_TO_K_MOLECULE_PER_A3 : 1.0); + double value = + tsp.chemPot[kIdx] / + (ffRef.isFugacity ? unit::BAR_TO_K_MOLECULE_PER_A3 : 1.0); printf("(%-4s: %g) ", molRef.kinds[kIdx].name.c_str(), value); } #endif @@ -835,105 +863,110 @@ void TargetedSwap::PrintTargetedSwapInfo() } void TargetedSwap::AcceptSubVolumeIdx(const uint &state, const uint &kind, - const uint &box) -{ + const uint &box) { if (hasSubVolume[box]) { uint subVidx = pickedSubV[box]; ++trial[box][subVidx][kind]; - if(state) { + if (state) { ++accepted[box][subVidx][kind]; } } } - -bool TargetedSwap::FindMolInSubVolume(const uint box, const uint kind, - const bool useGC) -{ +bool TargetedSwap::FindMolInSubVolume(const uint box, const uint kind, + const bool useGC) { bool found = false; - if(useGC) { // uses the geometric center to detect the molecule in cavity + if (useGC) { // uses the geometric center to detect the molecule in cavity switch (pbcMode[box]) { - case PBC_X: - found = SearchCavity_GC(molIdxInSubVolume[box], - subVolCenter[box], subVolDim[box], box, kind); - break; - case PBC_Y: - found = SearchCavity_GC(molIdxInSubVolume[box], - subVolCenter[box], subVolDim[box], box, kind); - break; - case PBC_Z: - found = SearchCavity_GC(molIdxInSubVolume[box], - subVolCenter[box], subVolDim[box], box, kind); - break; - case PBC_XY: - found = SearchCavity_GC(molIdxInSubVolume[box], - subVolCenter[box], subVolDim[box], box, kind); - break; - case PBC_XZ: - found = SearchCavity_GC(molIdxInSubVolume[box], - subVolCenter[box], subVolDim[box], box, kind); - break; - case PBC_YZ: - found = SearchCavity_GC(molIdxInSubVolume[box], - subVolCenter[box], subVolDim[box], box, kind); - break; - case PBC_XYZ: - found = SearchCavity_GC(molIdxInSubVolume[box], - subVolCenter[box], subVolDim[box], box, kind); - break; - - default: - printf("Error: Unknown PBC mode %d in targetedSwap move!\n", pbcMode[box]); - exit(EXIT_FAILURE); - break; + case PBC_X: + found = SearchCavity_GC( + molIdxInSubVolume[box], subVolCenter[box], subVolDim[box], box, kind); + break; + case PBC_Y: + found = SearchCavity_GC( + molIdxInSubVolume[box], subVolCenter[box], subVolDim[box], box, kind); + break; + case PBC_Z: + found = SearchCavity_GC( + molIdxInSubVolume[box], subVolCenter[box], subVolDim[box], box, kind); + break; + case PBC_XY: + found = SearchCavity_GC( + molIdxInSubVolume[box], subVolCenter[box], subVolDim[box], box, kind); + break; + case PBC_XZ: + found = SearchCavity_GC( + molIdxInSubVolume[box], subVolCenter[box], subVolDim[box], box, kind); + break; + case PBC_YZ: + found = SearchCavity_GC( + molIdxInSubVolume[box], subVolCenter[box], subVolDim[box], box, kind); + break; + case PBC_XYZ: + found = SearchCavity_GC( + molIdxInSubVolume[box], subVolCenter[box], subVolDim[box], box, kind); + break; + + default: + printf("Error: Unknown PBC mode %d in targetedSwap move!\n", + pbcMode[box]); + exit(EXIT_FAILURE); + break; } } else { // uses the specified atom index to detect the molecule in cavity switch (pbcMode[box]) { - case PBC_X: - found = SearchCavity_AC(molIdxInSubVolume[box], - subVolCenter[box], subVolDim[box], box, kind, growingAtomIndex[kind]); - break; - case PBC_Y: - found = SearchCavity_AC(molIdxInSubVolume[box], - subVolCenter[box], subVolDim[box], box, kind, growingAtomIndex[kind]); - break; - case PBC_Z: - found = SearchCavity_AC(molIdxInSubVolume[box], - subVolCenter[box], subVolDim[box], box, kind, growingAtomIndex[kind]); - break; - case PBC_XY: - found = SearchCavity_AC(molIdxInSubVolume[box], - subVolCenter[box], subVolDim[box], box, kind, growingAtomIndex[kind]); - break; - case PBC_XZ: - found = SearchCavity_AC(molIdxInSubVolume[box], - subVolCenter[box], subVolDim[box], box, kind, growingAtomIndex[kind]); - break; - case PBC_YZ: - found = SearchCavity_AC(molIdxInSubVolume[box], - subVolCenter[box], subVolDim[box], box, kind, growingAtomIndex[kind]); - break; - case PBC_XYZ: - found = SearchCavity_AC(molIdxInSubVolume[box], - subVolCenter[box], subVolDim[box], box, kind, growingAtomIndex[kind]); - break; - - default: - printf("Error: Unknown PBC mode %d in targetedSwap move!\n", pbcMode[box]); - exit(EXIT_FAILURE); - break; + case PBC_X: + found = SearchCavity_AC( + molIdxInSubVolume[box], subVolCenter[box], subVolDim[box], box, kind, + growingAtomIndex[kind]); + break; + case PBC_Y: + found = SearchCavity_AC( + molIdxInSubVolume[box], subVolCenter[box], subVolDim[box], box, kind, + growingAtomIndex[kind]); + break; + case PBC_Z: + found = SearchCavity_AC( + molIdxInSubVolume[box], subVolCenter[box], subVolDim[box], box, kind, + growingAtomIndex[kind]); + break; + case PBC_XY: + found = SearchCavity_AC( + molIdxInSubVolume[box], subVolCenter[box], subVolDim[box], box, kind, + growingAtomIndex[kind]); + break; + case PBC_XZ: + found = SearchCavity_AC( + molIdxInSubVolume[box], subVolCenter[box], subVolDim[box], box, kind, + growingAtomIndex[kind]); + break; + case PBC_YZ: + found = SearchCavity_AC( + molIdxInSubVolume[box], subVolCenter[box], subVolDim[box], box, kind, + growingAtomIndex[kind]); + break; + case PBC_XYZ: + found = SearchCavity_AC( + molIdxInSubVolume[box], subVolCenter[box], subVolDim[box], box, kind, + growingAtomIndex[kind]); + break; + + default: + printf("Error: Unknown PBC mode %d in targetedSwap move!\n", + pbcMode[box]); + exit(EXIT_FAILURE); + break; } - } return found; } template -bool TargetedSwap::SearchCavity_GC(std::vector &mol, const XYZ& center, - const XYZ& cavDim, const uint box, const uint kind) -{ +bool TargetedSwap::SearchCavity_GC(std::vector &mol, const XYZ ¢er, + const XYZ &cavDim, const uint box, + const uint kind) { int *particleMol = molLookRef.molIndex; uint molKind, molIndex; XYZ halfDim = cavDim * 0.5; @@ -941,21 +974,28 @@ bool TargetedSwap::SearchCavity_GC(std::vector &mol, const XYZ& center, XYZ halfDimSq = halfDim * halfDim; XYZ dist, distSq; // distance from center to geometric center of molecule - if(maxLength <= boxDimRef.rCut[box]) { + if (maxLength <= boxDimRef.rCut[box]) { CellList::Neighbors n = cellList.EnumerateLocal(center, box); while (!n.Done()) { molIndex = particleMol[*n]; molKind = molRef.GetMolKind(molIndex); // Check the kind to before calculating distance to save time - //if molecule can be transfer between boxes and it's the right kind - if(!molLookRef.IsNoSwap(molIndex) && (molKind == kind)) { + // if molecule can be transfer between boxes and it's the right kind + if (!molLookRef.IsNoSwap(molIndex) && (molKind == kind)) { dist = comCurrRef.Get(molIndex) - center; - //Apply pbc on selectice axis - if(pbcX) {dist = boxDimRef.MinImage_X(dist, box);} - if(pbcY) {dist = boxDimRef.MinImage_Y(dist, box);} - if(pbcZ) {dist = boxDimRef.MinImage_Z(dist, box);} + // Apply pbc on selectice axis + if (pbcX) { + dist = boxDimRef.MinImage_X(dist, box); + } + if (pbcY) { + dist = boxDimRef.MinImage_Y(dist, box); + } + if (pbcZ) { + dist = boxDimRef.MinImage_Z(dist, box); + } distSq = dist * dist; - if (distSq.x <= halfDimSq.x && distSq.y <= halfDimSq.y && distSq.z <= halfDimSq.z) { + if (distSq.x <= halfDimSq.x && distSq.y <= halfDimSq.y && + distSq.z <= halfDimSq.z) { mol.push_back(molIndex); } } @@ -970,28 +1010,35 @@ bool TargetedSwap::SearchCavity_GC(std::vector &mol, const XYZ& center, } else { MoleculeLookup::box_iterator n = molLookRef.BoxBegin(box); MoleculeLookup::box_iterator end = molLookRef.BoxEnd(box); - //uint start, length, p; - while (n != end) { + // uint start, length, p; + while (n != end) { molIndex = *n; molKind = molRef.GetMolKind(molIndex); // Check the kind to before calculating distance to save time - //if molecule can be transfer between boxes and it's the right kind - if(!molLookRef.IsNoSwap(molIndex) && (molKind == kind)) { - dist = comCurrRef.Get(molIndex) - center; - //Apply pbc on selectice axis - if(pbcX) {dist = boxDimRef.MinImage_X(dist, box);} - if(pbcY) {dist = boxDimRef.MinImage_Y(dist, box);} - if(pbcZ) {dist = boxDimRef.MinImage_Z(dist, box);} - - distSq = dist * dist; - if (distSq.x <= halfDimSq.x && distSq.y <= halfDimSq.y && distSq.z <= halfDimSq.z) { - mol.push_back(molIndex); - } + // if molecule can be transfer between boxes and it's the right kind + if (!molLookRef.IsNoSwap(molIndex) && (molKind == kind)) { + dist = comCurrRef.Get(molIndex) - center; + // Apply pbc on selectice axis + if (pbcX) { + dist = boxDimRef.MinImage_X(dist, box); + } + if (pbcY) { + dist = boxDimRef.MinImage_Y(dist, box); + } + if (pbcZ) { + dist = boxDimRef.MinImage_Z(dist, box); + } + + distSq = dist * dist; + if (distSq.x <= halfDimSq.x && distSq.y <= halfDimSq.y && + distSq.z <= halfDimSq.z) { + mol.push_back(molIndex); + } } n++; } - // No need to find the unique molIndex, since we loop through all molecules and - // and not atoms + // No need to find the unique molIndex, since we loop through all molecules + // and and not atoms } // returns true if there is a molecule of kind in cavity @@ -999,10 +1046,9 @@ bool TargetedSwap::SearchCavity_GC(std::vector &mol, const XYZ& center, } template -bool TargetedSwap::SearchCavity_AC(std::vector &mol, const XYZ& center, - const XYZ& cavDim, const uint box, const uint kind, - const int atomIdx) -{ +bool TargetedSwap::SearchCavity_AC(std::vector &mol, const XYZ ¢er, + const XYZ &cavDim, const uint box, + const uint kind, const int atomIdx) { int *particleMol = molLookRef.molIndex; int *particleIndex = molLookRef.atomIndex; uint molKind, molIndex; @@ -1012,23 +1058,31 @@ bool TargetedSwap::SearchCavity_AC(std::vector &mol, const XYZ& center, XYZ halfDimSq = halfDim * halfDim; XYZ dist, distSq; // distance from center to atoms - if(maxLength <= boxDimRef.rCut[box]) { + if (maxLength <= boxDimRef.rCut[box]) { CellList::Neighbors n = cellList.EnumerateLocal(center, box); while (!n.Done()) { aIdx = particleIndex[*n]; molIndex = particleMol[*n]; molKind = molRef.GetMolKind(molIndex); // Check the kind to before calculating distance to save time - //if molecule can be transfer between boxes and it's the right kind - if(aIdx == atomIdx && (molKind == kind) && !molLookRef.IsNoSwap(molIndex)) { + // if molecule can be transfer between boxes and it's the right kind + if (aIdx == atomIdx && (molKind == kind) && + !molLookRef.IsNoSwap(molIndex)) { dist = coordCurrRef.Get(*n) - center; - //Apply pbc on selectice axis - if(pbcX) {dist = boxDimRef.MinImage_X(dist, box);} - if(pbcY) {dist = boxDimRef.MinImage_Y(dist, box);} - if(pbcZ) {dist = boxDimRef.MinImage_Z(dist, box);} + // Apply pbc on selectice axis + if (pbcX) { + dist = boxDimRef.MinImage_X(dist, box); + } + if (pbcY) { + dist = boxDimRef.MinImage_Y(dist, box); + } + if (pbcZ) { + dist = boxDimRef.MinImage_Z(dist, box); + } distSq = dist * dist; - if (distSq.x <= halfDimSq.x && distSq.y <= halfDimSq.y && distSq.z <= halfDimSq.z) { + if (distSq.x <= halfDimSq.x && distSq.y <= halfDimSq.y && + distSq.z <= halfDimSq.z) { mol.push_back(molIndex); } } @@ -1041,44 +1095,50 @@ bool TargetedSwap::SearchCavity_AC(std::vector &mol, const XYZ& center, MoleculeLookup::box_iterator n = molLookRef.BoxBegin(box); MoleculeLookup::box_iterator end = molLookRef.BoxEnd(box); int start, length, p; - while (n != end) { + while (n != end) { molIndex = *n; molKind = molRef.GetMolKind(molIndex); // Check the kind to before calculating distance to save time - //if molecule can be transfer between boxes and it's the right kind - if(!molLookRef.IsNoSwap(molIndex) && (molKind == kind)) { + // if molecule can be transfer between boxes and it's the right kind + if (!molLookRef.IsNoSwap(molIndex) && (molKind == kind)) { // get atom start index and length length = molRef.GetKind(molIndex).NumAtoms(); start = molRef.MolStart(molIndex); // loop through all atom and calculate the distance between center and // atomIdx coordinate - for(p = 0; p < length; ++p) { - if(p == atomIdx) { - dist = coordCurrRef.Get(start+p) - center; - //Apply pbc on selectice axis - if(pbcX) {dist = boxDimRef.MinImage_X(dist, box);} - if(pbcY) {dist = boxDimRef.MinImage_Y(dist, box);} - if(pbcZ) {dist = boxDimRef.MinImage_Z(dist, box);} + for (p = 0; p < length; ++p) { + if (p == atomIdx) { + dist = coordCurrRef.Get(start + p) - center; + // Apply pbc on selectice axis + if (pbcX) { + dist = boxDimRef.MinImage_X(dist, box); + } + if (pbcY) { + dist = boxDimRef.MinImage_Y(dist, box); + } + if (pbcZ) { + dist = boxDimRef.MinImage_Z(dist, box); + } distSq = dist * dist; - if (distSq.x <= halfDimSq.x && distSq.y <= halfDimSq.y && distSq.z <= halfDimSq.z) { + if (distSq.x <= halfDimSq.x && distSq.y <= halfDimSq.y && + distSq.z <= halfDimSq.z) { mol.push_back(molIndex); - } + } break; } - } + } } n++; } - // No need to find the unique molIndex, since we loop through all molecules and - // and not atoms + // No need to find the unique molIndex, since we loop through all molecules + // and and not atoms } // returns true if there is a molecule of kind in cavity return mol.size(); } - #endif #endif diff --git a/src/moves/Translate.h b/src/moves/Translate.h index 52ee6eb2e..60db92b26 100644 --- a/src/moves/Translate.h +++ b/src/moves/Translate.h @@ -1,9 +1,8 @@ -/******************************************************************************* -GPU OPTIMIZED MONTE CARLO (GOMC) 2.70 -Copyright (C) 2018 GOMC Group -A copy of the GNU General Public License can be found in the COPYRIGHT.txt -along with this program, also can be found at . -********************************************************************************/ +/****************************************************************************** +GPU OPTIMIZED MONTE CARLO (GOMC) Copyright (C) GOMC Group +A copy of the MIT License can be found in License.txt with this program or at +. +******************************************************************************/ #ifndef TRANSLATE_H #define TRANSLATE_H @@ -12,31 +11,31 @@ along with this program, also can be found at . class Rotate; -class Translate : public MoveBase, public MolTransformBase -{ +class Translate : public MoveBase, public MolTransformBase { public: - - Translate(System &sys, StaticVals const& statV) : MoveBase(sys, statV) {} + Translate(System &sys, StaticVals const &statV) : MoveBase(sys, statV) {} virtual uint Prep(const double subDraw, const double movPerc); // To relax the system in NE_MTMC move - virtual uint PrepNEMTMC(const uint box, const uint midx = 0, const uint kidx = 0); - uint ReplaceRot(Rotate const& other); + virtual uint PrepNEMTMC(const uint box, const uint midx = 0, + const uint kidx = 0); + uint ReplaceRot(Rotate const &other); virtual uint Transform(); virtual void CalcEn(); virtual void Accept(const uint rejectState, const ulong step); virtual void PrintAcceptKind(); + private: Intermolecular inter_LJ, inter_Real, recip; XYZ newCOM; }; -void Translate::PrintAcceptKind() -{ - for(uint k = 0; k < molRef.GetKindsCount(); k++) { - printf("%-30s %-5s ", "% Accepted Displacement ", molRef.kinds[k].name.c_str()); - for(uint b = 0; b < BOX_TOTAL; b++) { - if(moveSetRef.GetTrial(b, mv::DISPLACE, k) > 0) +void Translate::PrintAcceptKind() { + for (uint k = 0; k < molRef.GetKindsCount(); k++) { + printf("%-30s %-5s ", "% Accepted Displacement ", + molRef.kinds[k].name.c_str()); + for (uint b = 0; b < BOX_TOTAL; b++) { + if (moveSetRef.GetTrial(b, mv::DISPLACE, k) > 0) printf("%10.5f ", (100.0 * moveSetRef.GetAccept(b, mv::DISPLACE, k))); else printf("%10.5f ", 0.0); @@ -45,22 +44,20 @@ void Translate::PrintAcceptKind() } } -inline uint Translate::ReplaceRot(Rotate const& other) -{ +inline uint Translate::ReplaceRot(Rotate const &other) { ReplaceWith(other); return mv::fail_state::NO_FAIL; } -inline uint Translate::Prep(const double subDraw, const double movPerc) -{ +inline uint Translate::Prep(const double subDraw, const double movPerc) { GOMC_EVENT_START(1, GomcProfileEvent::PREP_DISPLACE); uint state = GetBoxAndMol(prng, molRef, subDraw, movPerc); GOMC_EVENT_STOP(1, GomcProfileEvent::PREP_DISPLACE); return state; } -inline uint Translate::PrepNEMTMC(const uint box, const uint midx, const uint kidx) -{ +inline uint Translate::PrepNEMTMC(const uint box, const uint midx, + const uint kidx) { GOMC_EVENT_START(1, GomcProfileEvent::PREP_DISPLACE); b = box; m = midx; @@ -73,53 +70,51 @@ inline uint Translate::PrepNEMTMC(const uint box, const uint midx, const uint ki return mv::fail_state::NO_FAIL; } -inline uint Translate::Transform() -{ +inline uint Translate::Transform() { GOMC_EVENT_START(1, GomcProfileEvent::TRANS_DISPLACE); - coordCurrRef.TranslateRand(newMolPos, newCOM, pStart, pLen, - m, b, moveSetRef.Scale(b, mv::DISPLACE, mk)); - + coordCurrRef.TranslateRand(newMolPos, newCOM, pStart, pLen, m, b, + moveSetRef.Scale(b, mv::DISPLACE, mk)); + GOMC_EVENT_STOP(1, GomcProfileEvent::TRANS_DISPLACE); return mv::fail_state::NO_FAIL; } -inline void Translate::CalcEn() -{ +inline void Translate::CalcEn() { GOMC_EVENT_START(1, GomcProfileEvent::CALC_EN_DISPLACE); cellList.RemoveMol(m, b, coordCurrRef); molRemoved = true; overlap = false; - //calculate LJ interaction and real term of electrostatic interaction + // calculate LJ interaction and real term of electrostatic interaction overlap = calcEnRef.MoleculeInter(inter_LJ, inter_Real, newMolPos, m, b); - if(!overlap) { - //calculate reciprocate term of electrostatic interaction + if (!overlap) { + // calculate reciprocate term of electrostatic interaction recip.energy = calcEwald->MolReciprocal(newMolPos, m, b); } GOMC_EVENT_STOP(1, GomcProfileEvent::CALC_EN_DISPLACE); } -inline void Translate::Accept(const uint rejectState, const ulong step) -{ +inline void Translate::Accept(const uint rejectState, const ulong step) { GOMC_EVENT_START(1, GomcProfileEvent::ACC_DISPLACE); bool res = false; if (rejectState == mv::fail_state::NO_FAIL) { double pr = prng(); - res = pr < exp(-BETA * (inter_LJ.energy + inter_Real.energy + - recip.energy)); + res = + pr < exp(-BETA * (inter_LJ.energy + inter_Real.energy + recip.energy)); } bool result = res && !overlap; if (result) { - //Set new energy. + // Set new energy. // setting energy and virial of LJ interaction sysPotRef.boxEnergy[b].inter += inter_LJ.energy; // setting energy and virial of coulomb interaction sysPotRef.boxEnergy[b].real += inter_Real.energy; // setting energy and virial of recip term - sysPotRef.boxEnergy[b].recip += recip.energy;; + sysPotRef.boxEnergy[b].recip += recip.energy; + ; - //Copy coords + // Copy coords newMolPos.CopyRange(coordCurrRef, 0, pStart, pLen); comCurrRef.Set(m, newCOM); calcEwald->UpdateRecip(b); @@ -129,9 +124,9 @@ inline void Translate::Accept(const uint rejectState, const ulong step) velocity.UpdateMolVelocity(m, b); } - if(molRemoved) { + if (molRemoved) { // It means that Recip energy is calculated and move not accepted - if(!result && !overlap) { + if (!result && !overlap) { calcEwald->RestoreMol(m); } cellList.AddMol(m, b, coordCurrRef); diff --git a/src/moves/VolumeTransfer.h b/src/moves/VolumeTransfer.h index 843a7ee87..f88b9fb17 100644 --- a/src/moves/VolumeTransfer.h +++ b/src/moves/VolumeTransfer.h @@ -1,9 +1,8 @@ -/******************************************************************************* -GPU OPTIMIZED MONTE CARLO (GOMC) 2.70 -Copyright (C) 2018 GOMC Group -A copy of the GNU General Public License can be found in the COPYRIGHT.txt -along with this program, also can be found at . -********************************************************************************/ +/****************************************************************************** +GPU OPTIMIZED MONTE CARLO (GOMC) Copyright (C) GOMC Group +A copy of the MIT License can be found in License.txt with this program or at +. +******************************************************************************/ #ifndef VOLUMETRANSFER_H #define VOLUMETRANSFER_H @@ -15,14 +14,14 @@ along with this program, also can be found at . #if ENSEMBLE == GEMC || ENSEMBLE == NPT -class VolumeTransfer : public MoveBase -{ +class VolumeTransfer : public MoveBase { public: - VolumeTransfer(System &sys, StaticVals const& statV); + VolumeTransfer(System &sys, StaticVals const &statV); virtual uint Prep(const double subDraw, const double movePerc); // To relax the system in NE_MTMC move - virtual uint PrepNEMTMC(const uint box, const uint midx = 0, const uint kidx = 0) { + virtual uint PrepNEMTMC(const uint box, const uint midx = 0, + const uint kidx = 0) { return mv::fail_state::NO_FAIL; } virtual void CalcEn(); @@ -30,17 +29,18 @@ class VolumeTransfer : public MoveBase double GetCoeff() const; virtual void Accept(const uint rejectState, const ulong step); virtual void PrintAcceptKind(); + private: - //Note: This is only used for GEMC-NVT + // Note: This is only used for GEMC-NVT uint bPick[2]; - //Note: This is only used for GEMC-NPT and NPT + // Note: This is only used for GEMC-NPT and NPT uint box; SystemPotential sysPotNew; - MoleculeLookup & molLookRef; + MoleculeLookup &molLookRef; BoxDimensions newDim; BoxDimensionsNonOrth newDimNonOrth; Coordinates newMolsPos; - const Forcefield& forcefield; + const Forcefield &forcefield; COM newCOMs; const uint GEMC_KIND; const double PRESSURE; @@ -48,32 +48,28 @@ class VolumeTransfer : public MoveBase bool fixBox0; }; -inline VolumeTransfer::VolumeTransfer(System &sys, StaticVals const& statV) : - MoveBase(sys, statV), molLookRef(sys.molLookupRef), - newDim(), newDimNonOrth(), - newMolsPos(boxDimRef, newCOMs, sys.molLookupRef, - sys.prng, statV.mol), forcefield(statV.forcefield), - newCOMs(sys.boxDimRef, newMolsPos, sys.molLookupRef, - statV.mol), GEMC_KIND(statV.kindOfGEMC), - PRESSURE(statV.pressure), regrewGrid(false) -{ +inline VolumeTransfer::VolumeTransfer(System &sys, StaticVals const &statV) + : MoveBase(sys, statV), molLookRef(sys.molLookupRef), newDim(), + newDimNonOrth(), + newMolsPos(boxDimRef, newCOMs, sys.molLookupRef, sys.prng, statV.mol), + forcefield(statV.forcefield), + newCOMs(sys.boxDimRef, newMolsPos, sys.molLookupRef, statV.mol), + GEMC_KIND(statV.kindOfGEMC), PRESSURE(statV.pressure), regrewGrid(false) { newMolsPos.Init(sys.coordinates.Count()); newCOMs.Init(statV.mol.count); isOrth = statV.isOrthogonal; fixBox0 = statV.fixVolBox0; } -void VolumeTransfer::PrintAcceptKind() -{ +void VolumeTransfer::PrintAcceptKind() { printf("%-37s", "% Accepted Volume-Transfer "); - for(uint b = 0; b < BOX_TOTAL; b++) { + for (uint b = 0; b < BOX_TOTAL; b++) { printf("%10.5f ", 100.0 * moveSetRef.GetAccept(b, mv::VOL_TRANSFER)); } std::cout << std::endl; } -inline uint VolumeTransfer::Prep(const double subDraw, const double movePerc) -{ +inline uint VolumeTransfer::Prep(const double subDraw, const double movePerc) { GOMC_EVENT_START(1, GomcProfileEvent::PREP_VOL_TRANSFER); uint state = mv::fail_state::NO_FAIL; @@ -81,19 +77,19 @@ inline uint VolumeTransfer::Prep(const double subDraw, const double movePerc) prng.PickBoxPair(bPick[0], bPick[1], subDraw, movePerc); } else { prng.PickBox(box, subDraw, movePerc); - if(fixBox0) { - //For NPT-GEMC and when box0 is fixed, we cannot pick box 0 - while(box == 0) { - //To avoid infinite loop, we don't use sunDraw + if (fixBox0) { + // For NPT-GEMC and when box0 is fixed, we cannot pick box 0 + while (box == 0) { + // To avoid infinite loop, we don't use subDraw box = prng.randIntExc(BOX_TOTAL); } } } - if(isOrth) + if (isOrth) newDim = boxDimRef; else - newDimNonOrth = *(static_cast(&boxDimRef)); + newDimNonOrth = *(static_cast(&boxDimRef)); coordCurrRef.CopyRange(newMolsPos, 0, 0, coordCurrRef.Count()); comCurrRef.CopyRange(newCOMs, 0, 0, comCurrRef.Count()); @@ -101,36 +97,35 @@ inline uint VolumeTransfer::Prep(const double subDraw, const double movePerc) return state; } -inline uint VolumeTransfer::Transform() -{ +inline uint VolumeTransfer::Transform() { GOMC_EVENT_START(1, GomcProfileEvent::TRANS_VOL_TRANSFER); uint state = mv::fail_state::NO_FAIL; - //Reinit, if necessary. + // Reinit, if necessary. if (GEMC_KIND == mv::GEMC_NVT) { double max = std::min(moveSetRef.Scale(bPick[0], mv::VOL_TRANSFER), moveSetRef.Scale(bPick[1], mv::VOL_TRANSFER)); - if(isOrth) { + if (isOrth) { coordCurrRef.VolumeTransferTranslate(state, newMolsPos, newCOMs, newDim, comCurrRef, max, bPick); } else { - coordCurrRef.VolumeTransferTranslate(state, newMolsPos, newCOMs, - newDimNonOrth, comCurrRef, max, bPick); + coordCurrRef.VolumeTransferTranslate( + state, newMolsPos, newCOMs, newDimNonOrth, comCurrRef, max, bPick); } } else { - //NPT or GEMC-NPT we change volume of one box + // NPT or GEMC-NPT we change volume of one box XYZ scale; double max = moveSetRef.Scale(box, mv::VOL_TRANSFER); double delta = prng.Sym(max); - if(isOrth) { - state = boxDimRef.ShiftVolume(newDim, scale, box, delta); + if (isOrth) { + state = boxDimRef.ShiftVolume(newDim, scale, box, delta); } else { state = boxDimRef.ShiftVolume(newDimNonOrth, scale, box, delta); } if (state == mv::fail_state::NO_FAIL) { - if(isOrth) { - coordCurrRef.TranslateOneBox(newMolsPos, newCOMs, comCurrRef, - newDim, box, scale); + if (isOrth) { + coordCurrRef.TranslateOneBox(newMolsPos, newCOMs, comCurrRef, newDim, + box, scale); } else { coordCurrRef.TranslateOneBox(newMolsPos, newCOMs, comCurrRef, newDimNonOrth, box, scale); @@ -141,17 +136,16 @@ inline uint VolumeTransfer::Transform() return state; } -inline void VolumeTransfer::CalcEn() -{ +inline void VolumeTransfer::CalcEn() { GOMC_EVENT_START(1, GomcProfileEvent::CALC_EN_VOL_TRANSFER); if (GEMC_KIND == mv::GEMC_NVT) { - if(isOrth) { + if (isOrth) { cellList.GridAll(newDim, newMolsPos, molLookRef); } else { cellList.GridAll(newDimNonOrth, newMolsPos, molLookRef); } } else { - if(isOrth) { + if (isOrth) { cellList.GridBox(newDim, newMolsPos, molLookRef, box); } else { cellList.GridBox(newDimNonOrth, newMolsPos, molLookRef, box); @@ -159,42 +153,43 @@ inline void VolumeTransfer::CalcEn() } regrewGrid = true; - //back up cached Fourier term + // back up cached Fourier term calcEwald->backupMolCache(); sysPotNew = sysPotRef; if (GEMC_KIND == mv::GEMC_NVT) { - for(uint b = 0; b < 2; b++) { - //calculate new K vectors - if(isOrth) { + for (uint b = 0; b < 2; b++) { + // calculate new K vectors + if (isOrth) { calcEwald->RecipInit(bPick[b], newDim); - //setup reciprocal terms + // setup reciprocal terms calcEwald->BoxReciprocalSetup(bPick[b], newMolsPos); sysPotNew = calcEnRef.BoxInter(sysPotNew, newMolsPos, newDim, bPick[b]); } else { calcEwald->RecipInit(bPick[b], newDimNonOrth); - //setup reciprocal terms + // setup reciprocal terms calcEwald->BoxReciprocalSetup(bPick[b], newMolsPos); - sysPotNew = calcEnRef.BoxInter(sysPotNew, newMolsPos, newDimNonOrth, - bPick[b]); + sysPotNew = + calcEnRef.BoxInter(sysPotNew, newMolsPos, newDimNonOrth, bPick[b]); } - //calculate reciprocal term of electrostatic interaction - sysPotNew.boxEnergy[bPick[b]].recip = calcEwald->BoxReciprocal(bPick[b], true); + // calculate reciprocal term of electrostatic interaction + sysPotNew.boxEnergy[bPick[b]].recip = + calcEwald->BoxReciprocal(bPick[b], true); } } else { - //calculate new K vectors - if(isOrth) { + // calculate new K vectors + if (isOrth) { calcEwald->RecipInit(box, newDim); - //setup reciprocal terms + // setup reciprocal terms calcEwald->BoxReciprocalSetup(box, newMolsPos); sysPotNew = calcEnRef.BoxInter(sysPotNew, newMolsPos, newDim, box); } else { calcEwald->RecipInit(box, newDimNonOrth); - //setup reciprocal terms + // setup reciprocal terms calcEwald->BoxReciprocalSetup(box, newMolsPos); sysPotNew = calcEnRef.BoxInter(sysPotNew, newMolsPos, newDimNonOrth, box); } - //calculate reciprocal term of electrostatic interaction + // calculate reciprocal term of electrostatic interaction sysPotNew.boxEnergy[box].recip = calcEwald->BoxReciprocal(box, true); } @@ -202,59 +197,58 @@ inline void VolumeTransfer::CalcEn() GOMC_EVENT_STOP(1, GomcProfileEvent::CALC_EN_VOL_TRANSFER); } - - -inline double VolumeTransfer::GetCoeff() const -{ +inline double VolumeTransfer::GetCoeff() const { ////Log-volume style shift -- is turned off, at present. // - //return pow(newDim.volume[b_i]/boxDimRef.volume[b_i], + // return pow(newDim.volume[b_i]/boxDimRef.volume[b_i], // (double)molLookRef.NumInBox(b_i)+1) * // pow(newDim.volume[b_ii]/boxDimRef.volume[b_ii], // (double)molLookRef.NumInBox(b_ii)+1); double coeff = 1.0; if (GEMC_KIND == mv::GEMC_NVT) { for (uint b = 0; b < 2; ++b) { - if(isOrth) + if (isOrth) coeff *= pow(newDim.volume[bPick[b]] / boxDimRef.volume[bPick[b]], (double)molLookRef.NumInBox(bPick[b])); else - coeff *= pow(newDimNonOrth.volume[bPick[b]] / boxDimRef.volume[bPick[b]], - (double)molLookRef.NumInBox(bPick[b])); + coeff *= + pow(newDimNonOrth.volume[bPick[b]] / boxDimRef.volume[bPick[b]], + (double)molLookRef.NumInBox(bPick[b])); } } else { - if(isOrth) { - coeff = pow(newDim.volume[box] / boxDimRef.volume[box], - (double)molLookRef.NumInBox(box)) * - exp(-BETA * PRESSURE * (newDim.volume[box] - boxDimRef.volume[box])); + if (isOrth) { + coeff = + pow(newDim.volume[box] / boxDimRef.volume[box], + (double)molLookRef.NumInBox(box)) * + exp(-BETA * PRESSURE * (newDim.volume[box] - boxDimRef.volume[box])); } else { coeff = pow(newDimNonOrth.volume[box] / boxDimRef.volume[box], (double)molLookRef.NumInBox(box)) * - exp(-BETA * PRESSURE * (newDimNonOrth.volume[box] - boxDimRef.volume[box])); + exp(-BETA * PRESSURE * + (newDimNonOrth.volume[box] - boxDimRef.volume[box])); } } return coeff; } -inline void VolumeTransfer::Accept(const uint rejectState, const ulong step) -{ +inline void VolumeTransfer::Accept(const uint rejectState, const ulong step) { GOMC_EVENT_START(1, GomcProfileEvent::ACC_VOL_TRANSFER); double volTransCoeff = GetCoeff(); double uBoltz = exp(-BETA * (sysPotNew.Total() - sysPotRef.Total())); double accept = volTransCoeff * uBoltz; bool result = (rejectState == mv::fail_state::NO_FAIL) && prng() < accept; if (result) { - //Set new energy. + // Set new energy. sysPotRef = sysPotNew; - //Swap... next time we'll use the current members. - //NOTE: - //This will be less efficient for NPT, but necessary evil. + // Swap... next time we'll use the current members. + // NOTE: + // This will be less efficient for NPT, but necessary evil. swap(coordCurrRef, newMolsPos); swap(comCurrRef, newCOMs); - if(isOrth) + if (isOrth) boxDimRef = newDim; else - *(static_cast(&boxDimRef)) = newDimNonOrth; + *(static_cast(&boxDimRef)) = newDimNonOrth; if (GEMC_KIND == mv::GEMC_NVT) { for (uint b = 0; b < 2; b++) { @@ -278,31 +272,34 @@ inline void VolumeTransfer::Accept(const uint rejectState, const ulong step) calcEwald->exgMolCache(); #ifdef GOMC_CUDA if (GEMC_KIND == mv::GEMC_NVT) { - //update unitcell to the original in GPU + // update unitcell to the original in GPU for (uint b = 0; b < 2; b++) { UpdateCellBasisCUDA(forcefield.particles->getCUDAVars(), bPick[b], boxDimRef.cellBasis[bPick[b]].x, boxDimRef.cellBasis[bPick[b]].y, boxDimRef.cellBasis[bPick[b]].z); - if(!isOrth) { - //In this case, boxDimRef is really an object of type BoxDimensionsNonOrth, + if (!isOrth) { + // In this case, boxDimRef is really an object of type + // BoxDimensionsNonOrth, // so cast and copy the additional data to the GPU - const BoxDimensionsNonOrth *NonOrthAxes = static_cast(&boxDimRef); + const BoxDimensionsNonOrth *NonOrthAxes = + static_cast(&boxDimRef); UpdateInvCellBasisCUDA(forcefield.particles->getCUDAVars(), bPick[b], NonOrthAxes->cellBasis_Inv[bPick[b]].x, NonOrthAxes->cellBasis_Inv[bPick[b]].y, NonOrthAxes->cellBasis_Inv[bPick[b]].z); - } + } } } else { - UpdateCellBasisCUDA(forcefield.particles->getCUDAVars(), box, - boxDimRef.cellBasis[box].x, - boxDimRef.cellBasis[box].y, - boxDimRef.cellBasis[box].z); - if(!isOrth) { - //In this case, boxDimRef is really an object of type BoxDimensionsNonOrth, + UpdateCellBasisCUDA( + forcefield.particles->getCUDAVars(), box, boxDimRef.cellBasis[box].x, + boxDimRef.cellBasis[box].y, boxDimRef.cellBasis[box].z); + if (!isOrth) { + // In this case, boxDimRef is really an object of type + // BoxDimensionsNonOrth, // so cast and copy the additional data to the GPU - const BoxDimensionsNonOrth *NonOrthAxes = static_cast(&boxDimRef); + const BoxDimensionsNonOrth *NonOrthAxes = + static_cast(&boxDimRef); UpdateInvCellBasisCUDA(forcefield.particles->getCUDAVars(), box, NonOrthAxes->cellBasis_Inv[box].x, NonOrthAxes->cellBasis_Inv[box].y, @@ -314,12 +311,11 @@ inline void VolumeTransfer::Accept(const uint rejectState, const ulong step) if (GEMC_KIND == mv::GEMC_NVT) { moveSetRef.Update(mv::VOL_TRANSFER, result, bPick[0]); - moveSetRef.Update(mv::VOL_TRANSFER, result, bPick [1]); + moveSetRef.Update(mv::VOL_TRANSFER, result, bPick[1]); } else { moveSetRef.Update(mv::VOL_TRANSFER, result, box); } GOMC_EVENT_STOP(1, GomcProfileEvent::ACC_VOL_TRANSFER); - } #endif diff --git a/test/BuildCPUTests.cmake b/test/BuildCPUTests.cmake new file mode 100644 index 000000000..2c6766cef --- /dev/null +++ b/test/BuildCPUTests.cmake @@ -0,0 +1,67 @@ +# EnsemblePreprocessor defines: +# NVT = 1, GEMC = 2, GCMC = 3, NPT = 4 + +include(GoogleTest) + +# Try to find MPI if GOMC_GTEST_MPI is ON +if(GOMC_GTEST_MPI) + find_package(MPI REQUIRED) +endif() + +function(add_ensemble_test name ENSEMBLE_ID ENSEMBLE_LABEL) + set(flags "-DENSEMBLE=${ENSEMBLE_ID}") + + add_executable(${name} + ${GOMCHeaders} ${GOMCSources} + ${libHeaders} ${libSources} + ${TestHeaders} ${TestSources} + ) + + # Link to gtest and optionally MPI + target_link_libraries(${name} gtest_main) + if(GOMC_GTEST_MPI) + target_link_libraries(${name} MPI::MPI_CXX) + target_compile_definitions(${name} PRIVATE USE_MPI) + endif() + + set_target_properties(${name} PROPERTIES COMPILE_FLAGS "${flags}") + + add_test(NAME BasicTypesTest_${ENSEMBLE_LABEL} + COMMAND ${name} --gtest_filter=BasicTypesTest.*) + add_test(NAME MolLookupTest_${ENSEMBLE_LABEL} + COMMAND ${name} --gtest_filter=CheckConsensusBeta.*) + + if(${ENSEMBLE_ID} EQUAL 2 OR ${ENSEMBLE_ID} EQUAL 3) + add_test(NAME ConsistentTrajectoryTest_${ENSEMBLE_LABEL} + COMMAND ${name} --gtest_filter=CheckPDBTrajCoordinates.*) + endif() +endfunction() + +function(add_NVT_test name) + add_ensemble_test(${name} 1 NVT) +endfunction() + +function(add_NPT_test name) + add_ensemble_test(${name} 4 NPT) +endfunction() + +function(add_GCMC_test name) + add_ensemble_test(${name} 3 GCMC) +endfunction() + +function(add_GEMC_test name) + add_ensemble_test(${name} 2 GEMC) +endfunction() + +# Register all test executables +if(GOMC_GTEST_MPI) + add_NVT_test(GOMC_NVT_MPI_Test) + add_NPT_test(GOMC_NPT_MPI_Test) + add_GCMC_test(GOMC_GCMC_MPI_Test) + add_GEMC_test(GOMC_GEMC_MPI_Test) +else() + add_NVT_test(GOMC_NVT_Test) + add_NPT_test(GOMC_NPT_Test) + add_GCMC_test(GOMC_GCMC_Test) + add_GEMC_test(GOMC_GEMC_Test) +endif() diff --git a/test/BuildGPUTests.cmake b/test/BuildGPUTests.cmake new file mode 100644 index 000000000..2e312baab --- /dev/null +++ b/test/BuildGPUTests.cmake @@ -0,0 +1,128 @@ +# Find CUDA is enabled, set it up + +if (CMAKE_BUILD_TYPE STREQUAL "Debug") + message("-- Debug build type detected, passing : '-g -G --keep -lineinfo' to nvcc") + set(CUDA_NVCC_FLAGS "${CUDA_NVCC_FLAGS} -g -G --keep -lineinfo") +endif() + + +set(GEN_COMP_flag "-DGOMC_CUDA -DTHRUST_IGNORE_DEPRECATED_CPP_DIALECT ") + +if (GOMC_NVTX_ENABLED) + message("-- Enabling profiling with NVTX for GPU") + set(GEN_COMP_flag "${GEN_COMP_flag} -DGOMC_NVTX_ENABLED") +endif() + + +include_directories(src/GPU) + +set(GPU_NPT_flags "-DENSEMBLE=4 ${GEN_COMP_flag}") +set(GPU_NPT_name "GOMC_GPU_NPT") +set(GPU_GC_flags "-DENSEMBLE=3 ${GEN_COMP_flag}") +set(GPU_GC_name "GOMC_GPU_GCMC") +set(GPU_GE_flags "-DENSEMBLE=2 ${GEN_COMP_flag}") +set(GPU_GE_name "GOMC_GPU_GEMC") +set(GPU_NVT_flags "-DENSEMBLE=1 ${GEN_COMP_flag}") +set(GPU_NVT_name "GOMC_GPU_NVT") + +set(CMAKE_CUDA_STANDARD 14) +set(CMAKE_CUDA_STANDARD_REQUIRED true) +set(CMAKE_CXX_STANDARD 14) +set(CMAKE_CXX_STANDARD_REQUIRED true) + +# Set host compiler +set(CCBIN "-ccbin=${CMAKE_CXX_COMPILER}") +set(CMAKE_CUDA_FLAGS "${CMAKE_CUDA_FLAGS} ${CCBIN} -Wno-deprecated-gpu-targets") + +include_directories(${CMAKE_CUDA_TOOLKIT_INCLUDE_DIRECTORIES}) + +##################################### +function(add_GPU_NVT_test name) + add_executable(${name} ${cudaSources} ${cudaHeaders} ${GOMCHeaders} ${GOMCSources} ${libHeaders} ${libSources} + ${TestHeaders} ${TestSources}) + target_link_libraries(${name} gtest_main) + set_target_properties(${name} PROPERTIES + CUDA_SEPARABLE_COMPILATION ON + OUTPUT_NAME ${name} + CUDA_ARCHITECTURES 35 60 70 + COMPILE_FLAGS "${GPU_NVT_flags}") + if (CMAKE_BUILD_TYPE STREQUAL "Debug") + message("-- Debug build type detected, ${name} setting CUDA_RESOLVE_DEVICE_SYMBOLS ON") + set_property(TARGET ${name} PROPERTY CUDA_RESOLVE_DEVICE_SYMBOLS ON) + endif() + if(WIN32) + target_link_libraries(${name} ws2_32) + endif() + if(MPI_FOUND) + target_link_libraries(${name} ${MPI_LIBRARIES}) + endif() +endfunction(add_GPU_NVT_test) + +function(add_GPU_NPT_test name) + add_executable(${name} ${cudaSources} ${cudaHeaders} ${GOMCHeaders} ${GOMCSources} ${libHeaders} ${libSources} + ${TestHeaders} ${TestSources}) + target_link_libraries(${name} gtest_main) + set_target_properties(${name} PROPERTIES + CUDA_SEPARABLE_COMPILATION ON + OUTPUT_NAME ${name} + CUDA_ARCHITECTURES 35 60 70 + COMPILE_FLAGS "${GPU_NPT_flags}") + if (CMAKE_BUILD_TYPE STREQUAL "Debug") + message("-- Debug build type detected, ${name} setting CUDA_RESOLVE_DEVICE_SYMBOLS ON") + set_property(TARGET ${name} PROPERTY CUDA_RESOLVE_DEVICE_SYMBOLS ON) + endif() + if(WIN32) + target_link_libraries(${name} ws2_32) + endif() + if(MPI_FOUND) + target_link_libraries(${name} ${MPI_LIBRARIES}) + endif() +endfunction(add_GPU_NPT_test) + +function(add_GPU_GCMC_test name) + add_executable(${name} ${cudaSources} ${cudaHeaders} ${GOMCHeaders} ${GOMCSources} ${libHeaders} ${libSources} + ${TestHeaders} ${TestSources}) + target_link_libraries(${name} gtest_main) + set_target_properties(${name} PROPERTIES + CUDA_SEPARABLE_COMPILATION ON + OUTPUT_NAME ${name} + CUDA_ARCHITECTURES 35 60 70 + COMPILE_FLAGS "${GPU_GC_flags}") + if (CMAKE_BUILD_TYPE STREQUAL "Debug") + message("-- Debug build type detected, ${name} setting CUDA_RESOLVE_DEVICE_SYMBOLS ON") + set_property(TARGET ${name} PROPERTY CUDA_RESOLVE_DEVICE_SYMBOLS ON) + endif() + if(WIN32) + target_link_libraries(${name} ws2_32) + endif() + if(MPI_FOUND) + target_link_libraries(${name} ${MPI_LIBRARIES}) + endif() +endfunction(add_GPU_GCMC_test) + +function(add_GPU_GEMC_test name) + add_executable(${name} ${cudaSources} ${cudaHeaders} ${GOMCHeaders} ${GOMCSources} ${libHeaders} ${libSources} + ${TestHeaders} ${TestSources}) + target_link_libraries(${name} gtest_main) + set_target_properties(${name} PROPERTIES + CUDA_SEPARABLE_COMPILATION ON + OUTPUT_NAME ${name} + CUDA_ARCHITECTURES 35 60 70 + COMPILE_FLAGS "${GPU_GE_flags}") + if (CMAKE_BUILD_TYPE STREQUAL "Debug") + message("-- Debug build type detected, ${name} setting CUDA_RESOLVE_DEVICE_SYMBOLS ON") + set_property(TARGET ${name} PROPERTY CUDA_RESOLVE_DEVICE_SYMBOLS ON) + endif() + if(WIN32) + target_link_libraries(${name} ws2_32) + endif() + if(MPI_FOUND) + target_link_libraries(${name} ${MPI_LIBRARIES}) + endif() +endfunction(add_GPU_GEMC_test) + +add_GPU_NVT_test(GOMC_GPU_NVT_Test) +add_GPU_NPT_test(GOMC_GPU_NPT_Test) +add_GPU_GCMC_test(GOMC_GPU_GCMC_Test) +add_GPU_GEMC_test(GOMC_GPU_GEMC_Test) +set(GOMC_GTEST 1) diff --git a/test/CMakeLists.txt.in b/test/CMakeLists.txt.in index 5221aad62..32894234f 100644 --- a/test/CMakeLists.txt.in +++ b/test/CMakeLists.txt.in @@ -5,11 +5,11 @@ project(googletest-download NONE) include(ExternalProject) ExternalProject_Add(googletest GIT_REPOSITORY https://github.com/google/googletest.git - GIT_TAG master + GIT_TAG main SOURCE_DIR "${CMAKE_CURRENT_BINARY_DIR}/googletest-src" BINARY_DIR "${CMAKE_CURRENT_BINARY_DIR}/googletest-build" CONFIGURE_COMMAND "" BUILD_COMMAND "" INSTALL_COMMAND "" TEST_COMMAND "" -) \ No newline at end of file +) diff --git a/test/FileList.cmake b/test/FileList.cmake index 3b567cda4..472c0aae3 100644 --- a/test/FileList.cmake +++ b/test/FileList.cmake @@ -1,12 +1,11 @@ set(TestSources test/src/BasicTypesTest.cpp test/src/BitLibTest.cpp - test/src/EndianTest.cpp test/src/MolLookupTest.cpp - test/src/CircuitTester.cpp - test/src/PSFParserTest.cpp + #test/src/CircuitTester.cpp + #test/src/PSFParserTest.cpp test/src/ConsistentTrajectoryTest.cpp - #test/src/CheckpointTest.cpp + test/src/CheckpointTest.cpp ) set(TestHeaders @@ -29,9 +28,9 @@ set(GOMCSources src/CheckpointOutput.cpp src/CheckpointSetup.cpp src/DCDlib.cpp - src/ExtendedSystemOutput.cpp src/EnPartCntSampleOutput.cpp src/ExtendedSystem.cpp + src/ExtendedSystemOutput.cpp src/Ewald.cpp src/EwaldCached.cpp src/FFConst.cpp @@ -43,6 +42,7 @@ set(GOMCSources src/Geometry.cpp src/HistOutput.cpp src/InputFileReader.cpp + #src/Main.cpp src/MoleculeKind.cpp src/MoleculeLookup.cpp src/Molecules.cpp @@ -101,11 +101,11 @@ set(GOMCHeaders src/CoordinateSetup.h src/CPUSide.h src/DCDlib.h - src/ExtendedSystemOutput.h src/EnergyTypes.h src/EnPartCntSampleOutput.h src/EnsemblePreprocessor.h src/ExtendedSystem.h + src/ExtendedSystemOutput.h src/Ewald.h src/EwaldCached.h src/FFAngles.h @@ -205,7 +205,6 @@ set(libHeaders lib/AlphaNum.h lib/BasicTypes.h lib/BitLib.h - lib/Endian.h lib/GeomLib.h lib/Lambda.h lib/NumLib.h diff --git a/test/GoogleTest.cmake b/test/GoogleTest.cmake index c4fbd8bb5..60b85e38c 100644 --- a/test/GoogleTest.cmake +++ b/test/GoogleTest.cmake @@ -1,65 +1,3 @@ -#EnsemblePreprocessor defines NVT = 1, GEMC = 2, GCMC = 3, NPT = 4 - -function(add_NVT_test name) - set(NVT_flags "-DENSEMBLE=1") - # My test are all called name_test.cpp - add_executable(${name} ${GOMCHeaders} ${GOMCSources} ${libHeaders} ${libSources} ${TestHeaders} ${TestSources}) - target_link_libraries(${name} gtest_main) - set_target_properties(${name} PROPERTIES - COMPILE_FLAGS "${NVT_flags}") - add_test(NAME BasicTypesTest_NVT COMMAND BasicTypesTest) - #add_test(NAME CircuitTester_NVT COMMAND DialaTest) - add_test(NAME MolLookupTest_NVT COMMAND CheckConsensusBeta) - #add_test(NAME PSFParserTest_NVT COMMAND CheckProtAndWaterTest) - add_test(NAME EndianTest_NVT COMMAND TestBitSwap) -endfunction(add_NVT_test) - -function(add_NPT_test name) - set(NPT_flags "-DENSEMBLE=4") - # My test are all called name_test.cpp - add_executable(${name} ${GOMCHeaders} ${GOMCSources} ${libHeaders} ${libSources} ${TestHeaders} ${TestSources}) - target_link_libraries(${name} gtest_main) - set_target_properties(${name} PROPERTIES - COMPILE_FLAGS "${NPT_flags}") - add_test(NAME BasicTypesTest_NPT COMMAND BasicTypesTest) - #add_test(NAME CircuitTester_NPT COMMAND DialaTest) - add_test(NAME MolLookupTest_NPT COMMAND CheckConsensusBeta) - #add_test(NAME PSFParserTest_NPT COMMAND CheckProtAndWaterTest) - add_test(NAME EndianTest_NPT COMMAND TestBitSwap) -endfunction(add_NPT_test) - -function(add_GCMC_test name) - set(GCMC_flags "-DENSEMBLE=3") - # My test are all called name_test.cpp - add_executable(${name} ${GOMCHeaders} ${GOMCSources} ${libHeaders} ${libSources} ${TestHeaders} ${TestSources}) - target_link_libraries(${name} gtest_main) - set_target_properties(${name} PROPERTIES - COMPILE_FLAGS "${GCMC_flags}") - add_test(NAME BasicTypesTest_GCMC COMMAND BasicTypesTest) - #add_test(NAME CircuitTester_GCMC COMMAND DialaTest) - add_test(NAME MolLookupTest_GCMC COMMAND CheckConsensusBeta) - #add_test(NAME PSFParserTest_GCMC COMMAND CheckProtAndWaterTest) - add_test(NAME ConsistentTrajectoryTest_GCMC COMMAND CheckPDBTrajCoordinates) - #add_test(NAME CheckpointTest_GCMC COMMAND CheckMollookup) - add_test(NAME EndianTest_GCMC COMMAND TestBitSwap) -endfunction(add_GCMC_test) - -function(add_GEMC_test name) - set(GEMC_flags "-DENSEMBLE=2") - # My test are all called name_test.cpp - add_executable(${name} ${GOMCHeaders} ${GOMCSources} ${libHeaders} ${libSources} ${TestHeaders} ${TestSources}) - target_link_libraries(${name} gtest_main) - set_target_properties(${name} PROPERTIES - COMPILE_FLAGS "${GEMC_flags}") - add_test(NAME BasicTypesTest_GEMC COMMAND BasicTypesTest) - #add_test(NAME CircuitTester_GEMC COMMAND DialaTest) - add_test(NAME MolLookupTest_GEMC COMMAND CheckConsensusBeta) - #add_test(NAME PSFParserTest_GEMC COMMAND CheckProtAndWaterTest) - add_test(NAME ConsistentTrajectoryTest_GEMC COMMAND CheckPDBTrajCoordinates) - #add_test(NAME CheckpointTest_GEMC COMMAND CheckMollookup) - add_test(NAME EndianTest_GEMC COMMAND TestBitSwap) -endfunction(add_GEMC_test) - # Download and unpack googletest at configure time configure_file(${PROJECT_SOURCE_DIR}/test/CMakeLists.txt.in googletest-download/CMakeLists.txt) execute_process(COMMAND ${CMAKE_COMMAND} -G "${CMAKE_GENERATOR}" . @@ -75,31 +13,27 @@ if(result) message(FATAL_ERROR "Build step for googletest failed: ${result}") endif() -# Prevent overriding the parent project's compiler/linker -# settings on Windows +# Prevent overriding the parent project’s compiler/linker settings set(gtest_force_shared_crt ON CACHE BOOL "" FORCE) -# Add googletest directly to our build. This defines -# the gtest and gtest_main targets. +# Add googletest directly to our build add_subdirectory(${CMAKE_CURRENT_BINARY_DIR}/googletest-src ${CMAKE_CURRENT_BINARY_DIR}/googletest-build EXCLUDE_FROM_ALL) -# The gtest/gtest_main targets carry header search path -# dependencies automatically when using CMake 2.8.11 or -# later. Otherwise we have to add them here ourselves. if (CMAKE_VERSION VERSION_LESS 2.8.11) include_directories("${gtest_SOURCE_DIR}/include") endif() -# Include file lists include(test/FileList.cmake) -if(GOMC_GTEST) -# Now simply link against gtest or gtest_main as needed. Eg - add_NVT_test(GOMC_NVT_Test) - add_NPT_test(GOMC_NPT_Test) - add_GCMC_test(GOMC_GCMC_Test) - add_GEMC_test(GOMC_GEMC_Test) - set(GOMC_GTEST 1) +include(CheckLanguage) +check_language(CUDA) + +# ---- MAIN LOGIC ---- +if(GOMC_GTEST OR GOMC_GTEST_MPI) + include(${PROJECT_SOURCE_DIR}/test/BuildCPUTests.cmake) + if (CMAKE_CUDA_COMPILER) + include(${PROJECT_SOURCE_DIR}/test/BuildGPUTests.cmake) + endif() endif() diff --git a/test/README.md b/test/README.md new file mode 100644 index 000000000..60cdb95fd --- /dev/null +++ b/test/README.md @@ -0,0 +1,25 @@ +# Instructions for running integration tests + +### Clones GOMC_Examples repo and creates 4 copies +### CPU_Ref, GPU_Ref, CPU_New, GPU_Ref +### This script will compile the current branch and then +### will checkout the most likely branch you want to merge into. +### If you are on development when you run the script, +### this will be the main branch. +### +### If you are on a new feature branch, +### this will be the development branch +### +### The current branch is compiled and the binaries put into new_binaries +### The ref branch is compiled and the binaries put into ref_binaries + +$ bash Setup_Examples.sh + +### Then the actual examples are run in serial + +$ python Run_Examples.py + +### The results are in integration/IntegrationTest.log +### To check for pass/fail in color coded output + +$ cat integration/IntegrationTest.log diff --git a/test/Run_Examples.py b/test/Run_Examples.py new file mode 100644 index 000000000..3ebdfd919 --- /dev/null +++ b/test/Run_Examples.py @@ -0,0 +1,192 @@ +#!/usr/bin/python + +HEADER = '\033[95m' +OKBLUE = '\033[94m' +OKGREEN = '\033[92m' +WARNING = '\033[93m' +FAIL = '\033[91m' +ENDC = '\033[0m' +BOLD = '\033[1m' +UNDERLINE = '\033[4m' + +def substring_after(s, delim): + return s.partition(delim)[2] + +import os +import glob +import pandas as pd +import time +import datetime +import subprocess +from subprocess import STDOUT +from filecmp import cmp +binaries_dict = {} +GPU_binaries_dict = {} + +os.chdir("new_binaries") +pathToDir = os.getcwd() +binaries_cpu_new = sorted(glob.glob('GOMC_CPU_*'), key=os.path.getmtime) +binaries_gpu_new = sorted(glob.glob('GOMC_GPU_*'), key=os.path.getmtime) +for binary in binaries_cpu_new: + binaries_dict[substring_after(binary, "GOMC_")+"_new"] = os.path.join(pathToDir, binary) +for binary in binaries_gpu_new: + binaries_dict[substring_after(binary, "GOMC_")+"_new"] = os.path.join(pathToDir, binary) + +os.chdir("../ref_binaries") +pathToDir = os.getcwd() +binaries_cpu_ref = sorted(glob.glob('GOMC_CPU_*'), key=os.path.getmtime) +binaries_gpu_ref = sorted(glob.glob('GOMC_GPU_*'), key=os.path.getmtime) +for binary in binaries_cpu_ref: + binaries_dict[substring_after(binary, "GOMC_")+"_ref"] = os.path.join(pathToDir, binary) +for binary in binaries_gpu_ref: + binaries_dict[substring_after(binary, "GOMC_")+"_ref"] = os.path.join(pathToDir, binary) + + +os.chdir("../integration") + +confFileName = "in.conf" + +Log_Template_file = open("IntegrationTest.log", 'w') +Log_Template_file.write("Opened Log\n") + +listOfTests = [] + +# traverse root directory, and list directories as dirs and files as files +# traverse root directory, and list directories as dirs and files as files +for root, dirs, files in os.walk("."): + path = root.split(os.sep) + for file in files: + if file==confFileName: + newOrRef = "" + cpuOrGpu = "" + if "new_cpu" in path: + newOrRef = "_new" + cpuOrGpu = "CPU_" + elif "ref_cpu" in path: + newOrRef = "_ref" + cpuOrGpu = "CPU_" + elif "new_gpu" in path: + newOrRef = "_new" + cpuOrGpu = "GPU_" + elif "ref_gpu" in path: + newOrRef = "_ref" + cpuOrGpu = "GPU_" + + if cpuOrGpu+"NVT"+newOrRef in binaries_dict and 'NVT' in path and 'NVT_GEMC' not in path: + command = binaries_dict[cpuOrGpu+"NVT"+newOrRef],os.path.abspath(root),cpuOrGpu+"NVT"+newOrRef,cpuOrGpu,newOrRef,"NVT_"+os.path.basename(root) + listOfTests.append(command) + elif cpuOrGpu+"NPT"+newOrRef in binaries_dict and 'NPT' in path and 'NPT_GEMC' not in path: + command = binaries_dict[cpuOrGpu+"NPT"+newOrRef],os.path.abspath(root),cpuOrGpu+"NPT"+newOrRef,cpuOrGpu,newOrRef,"NPT_"+os.path.basename(root) + listOfTests.append(command) + elif cpuOrGpu+"GCMC"+newOrRef in binaries_dict and 'GCMC' in path: + command = binaries_dict[cpuOrGpu+"GCMC"+newOrRef],os.path.abspath(root),cpuOrGpu+"GCMC"+newOrRef,cpuOrGpu,newOrRef,"GCMC_"+os.path.basename(root) + listOfTests.append(command) + elif cpuOrGpu+"GEMC"+newOrRef in binaries_dict and 'NVT_GEMC' in path: + command = binaries_dict[cpuOrGpu+"GEMC"+newOrRef],os.path.abspath(root),cpuOrGpu+"NVT_GEMC"+newOrRef,cpuOrGpu,newOrRef,"NVT_GEMC_"+os.path.basename(root) + listOfTests.append(command) + elif cpuOrGpu+"GEMC"+newOrRef in binaries_dict and 'NPT_GEMC' in path: + command = binaries_dict[cpuOrGpu+"GEMC"+newOrRef],os.path.abspath(root),cpuOrGpu+"NPT_GEMC"+newOrRef,cpuOrGpu,newOrRef,"NPT_GEMC_"+os.path.basename(root) + listOfTests.append(command) +# Create the pandas DataFrame +colNames = ['PathToBinary', 'PathToExample', 'Binary', 'CPU_or_GPU','New_or_Ref','Example'] +df = pd.DataFrame(listOfTests, columns = colNames) +df = df.sort_values(by=['Example']) +grouped = df.groupby(['Example']) +all_examples = df['Example'].unique() +CPU_v_GPU_global = True +New_v_Ref_global = True +cross_bool_global = True +CPU_v_GPU_exists_global = False +New_v_Ref_exists_global = False +cross_exists_global = False +for example in all_examples: + ex_df = grouped.get_group(example) + for index, row in ex_df.iterrows(): + os.chdir(row['PathToExample']) + write_log_data = "Changing directory to {}\n".format(row['PathToExample']) + Log_Template_file.write(str(write_log_data)) + command = (row['PathToBinary'] + " in.conf > out.log") + write_log_data = "Issuing command: {}\n".format(command) + Log_Template_file.write(str(write_log_data)) + start = time.time() + exec_GOMC_run_command = subprocess.Popen(command, shell=True, stderr=STDOUT) + write_log_data = "Waiting for GOMC Example {} {} to finish.\n".format(row['Binary'],row['Example']) + Log_Template_file.write(str(write_log_data)) + GOMC_pid_status = os.waitpid(exec_GOMC_run_command.pid, os.WSTOPPED) # pauses python until box 0 sim done + end = time.time() + write_log_data = "Elapsed time: {}.\n".format(datetime.timedelta(seconds=end-start)) + Log_Template_file.write(str(write_log_data)) + write_log_data = "The GOMC Example {} {} has finished.\n".format(row['Binary'],row['Example']) + Log_Template_file.write(str(write_log_data)) + Log_Template_file.flush() + + # Create a list of the PDB files in this example + full_path_pdb_files = sorted(glob.glob(os.path.join(row['PathToExample'],'*.pdb')), key=os.path.getmtime) + just_file_names = [] + for path in full_path_pdb_files: + just_file_names.append(os.path.basename(path)) + Log_Template_file.write(str(just_file_names)) + cross = ex_df.merge(ex_df, on=['Example'],how='outer') + Log_Template_file.write("---{}\n".format(ex_df['Example'].iloc[0])) + CPU_v_GPU = True + New_v_Ref = True + cross_bool = True + CPU_v_GPU_exists = False + New_v_Ref_exists = False + cross_exists = False + for pdb_file in just_file_names: + Log_Template_file.write("------{}\n".format(pdb_file)) + my_tuples = [] + for index, row in cross.iterrows(): + f1 = os.path.join(row['PathToExample_x'],pdb_file) + f2 = os.path.join(row['PathToExample_y'],pdb_file) + if ((row['CPU_or_GPU_x'] != row['CPU_or_GPU_y']) and (row['New_or_Ref_x'] == row['New_or_Ref_y'])): + CPU_v_GPU_exists = True + CPU_v_GPU_exists_global = True + result = cmp(f1, f2, shallow=False) + CPU_v_GPU = CPU_v_GPU and result + CPU_v_GPU_global = CPU_v_GPU_global and result + elif ((row['CPU_or_GPU_x'] == row['CPU_or_GPU_y']) and (row['New_or_Ref_x'] != row['New_or_Ref_y'])): + New_v_Ref_exists = True + New_v_Ref_exists_global = True + result = cmp(f1, f2, shallow=False) + New_v_Ref = New_v_Ref and result + New_v_Ref_global = New_v_Ref_global and result + elif ((row['CPU_or_GPU_x'] != row['CPU_or_GPU_y']) and (row['New_or_Ref_x'] != row['New_or_Ref_y'])): + cross_exists = True + cross_exists_global = True + result = cmp(f1, f2, shallow=False) + cross_bool = cross_bool and result + cross_bool_global = cross_bool_global and result + if(CPU_v_GPU_exists): + if(CPU_v_GPU): + Log_Template_file.write("---------{}\n".format("CPU_v_GPU: "+ OKGREEN + "PASS" + ENDC)) + else: + Log_Template_file.write("---------{}\n".format("CPU_v_GPU: "+ FAIL + "FAIL" + ENDC)) + if(New_v_Ref_exists): + if(New_v_Ref): + Log_Template_file.write("---------{}\n".format("New_v_Ref: "+ OKGREEN + "PASS" + ENDC)) + else: + Log_Template_file.write("---------{}\n".format("New_v_Ref: "+ FAIL + "FAIL" + ENDC)) + if(cross_exists): + if(cross_bool): + Log_Template_file.write("---------{}\n".format("CPU v GPU X New v Ref: "+ OKGREEN + "PASS" + ENDC)) + else: + Log_Template_file.write("---------{}\n".format("CPU v GPU X New v Ref: "+ FAIL + "FAIL" + ENDC)) + + +if(CPU_v_GPU_exists_global): + if(CPU_v_GPU_global): + Log_Template_file.write(str("CPU_v_GPU Global: "+ OKGREEN + "PASS" + ENDC)) + else: + Log_Template_file.write(str("CPU_v_GPU Global: "+ FAIL + "FAIL" + ENDC)) +if(New_v_Ref_exists_global): + if(New_v_Ref_global): + Log_Template_file.write(str("New vs Ref Global: "+ OKGREEN + "PASS" + ENDC)) + else: + Log_Template_file.write(str("New vs Ref Global: "+ FAIL + "FAIL" + ENDC)) +if(cross_exists_global): + if(cross_bool_global): + Log_Template_file.write(str("CPU vs GPU X New vs Ref Global: "+ OKGREEN + "PASS" + ENDC)) + else: + Log_Template_file.write(str("CPU vs GPU X New vs Ref Global: "+ FAIL + "FAIL" + ENDC)) diff --git a/test/Setup_Examples.sh b/test/Setup_Examples.sh new file mode 100755 index 000000000..89099eb8f --- /dev/null +++ b/test/Setup_Examples.sh @@ -0,0 +1,58 @@ +#!/bin/bash +git clone https://github.com/GOMC-WSU/GOMC_Examples.git +cd GOMC_Examples +## TO DO- make this a command line option once new tests are done. +#git checkout quick_testing +cd .. +rm -frd GOMC_Examples/NPT/water_580_00_K +rm -frd GOMC_Examples/NVT +rm -frd GOMC_Examples/GCMC +rm -frd GOMC_Examples/NPT_GEMC +rm -frd GOMC_Examples/NVT_GEMC +rm -frd GOMC_Examples/MoSDef-GOMC + +# Modify this file +#/home/greg/Documents/GOMC/test/GOMC_Examples/NPT/DME_constArea_340_00_K/in.conf +# TO DO +# awk .... + +mkdir integration + +mkdir integration/new_cpu +cp -frd GOMC_Examples integration/new_cpu + +mkdir integration/ref_cpu +cp -frd GOMC_Examples integration/ref_cpu + +mkdir integration/new_gpu +cp -frd GOMC_Examples integration/new_gpu + +mkdir integration/ref_gpu +cp -frd GOMC_Examples integration/ref_gpu + +cd .. + +startingBranch=$(git symbolic-ref HEAD | sed -e 's,.*/\(.*\),\1,') +echo "Building $startingBranch binaries" + +./metamake.sh -g NPT +mkdir -p test/new_binaries +cp -frdp ./bin/* test/new_binaries + +echo "$startingBranch" +if [ "$startingBranch" == "development" ]; then + echo "I am on development; checking out main" + git checkout main +else + echo "I am on $startingBranch; checking out development" + git checkout development +fi + +rm -frd bin +refBranch=$(git symbolic-ref HEAD | sed -e 's,.*/\(.*\),\1,') +echo "Building $refBranch binaries" +./metamake.sh -g NPT +mkdir -p test/ref_binaries +cp -frd ./bin/* test/ref_binaries +cd test +git checkout "$startingBranch" \ No newline at end of file diff --git a/test/WriteLog.py b/test/WriteLog.py new file mode 100644 index 000000000..304c13504 --- /dev/null +++ b/test/WriteLog.py @@ -0,0 +1,171 @@ +#!/usr/bin/python + +HEADER = '\033[95m' +OKBLUE = '\033[94m' +OKGREEN = '\033[92m' +WARNING = '\033[93m' +FAIL = '\033[91m' +ENDC = '\033[0m' +BOLD = '\033[1m' +UNDERLINE = '\033[4m' + +def substring_after(s, delim): + return s.partition(delim)[2] + +import os +import glob +import pandas as pd +import time +import datetime +import subprocess +from subprocess import STDOUT +from filecmp import cmp +binaries_dict = {} +GPU_binaries_dict = {} + +os.chdir("new_binaries") +pathToDir = os.getcwd() +binaries_cpu_new = sorted(glob.glob('GOMC_CPU_*'), key=os.path.getmtime) +binaries_gpu_new = sorted(glob.glob('GOMC_GPU_*'), key=os.path.getmtime) +for binary in binaries_cpu_new: + binaries_dict[substring_after(binary, "GOMC_")+"_new"] = os.path.join(pathToDir, binary) +for binary in binaries_gpu_new: + binaries_dict[substring_after(binary, "GOMC_")+"_new"] = os.path.join(pathToDir, binary) + +os.chdir("../ref_binaries") +pathToDir = os.getcwd() +binaries_cpu_ref = sorted(glob.glob('GOMC_CPU_*'), key=os.path.getmtime) +binaries_gpu_ref = sorted(glob.glob('GOMC_GPU_*'), key=os.path.getmtime) +for binary in binaries_cpu_ref: + binaries_dict[substring_after(binary, "GOMC_")+"_ref"] = os.path.join(pathToDir, binary) +for binary in binaries_gpu_ref: + binaries_dict[substring_after(binary, "GOMC_")+"_ref"] = os.path.join(pathToDir, binary) + + +os.chdir("../integration") + +confFileName = "in.conf" + +Log_Template_file = open("IntegrationTest2.log", 'w') +Log_Template_file.write("opened Log") + +listOfTests = [] + +# traverse root directory, and list directories as dirs and files as files +# traverse root directory, and list directories as dirs and files as files +for root, dirs, files in os.walk("."): + path = root.split(os.sep) + for file in files: + if file==confFileName: + newOrRef = "" + cpuOrGpu = "" + if "new_cpu" in path: + newOrRef = "_new" + cpuOrGpu = "CPU_" + elif "ref_cpu" in path: + newOrRef = "_ref" + cpuOrGpu = "CPU_" + elif "new_gpu" in path: + newOrRef = "_new" + cpuOrGpu = "GPU_" + elif "ref_gpu" in path: + newOrRef = "_ref" + cpuOrGpu = "GPU_" + + if cpuOrGpu+"NVT"+newOrRef in binaries_dict and 'NVT' in path and 'NVT_GEMC' not in path: + command = binaries_dict[cpuOrGpu+"NVT"+newOrRef],os.path.abspath(root),cpuOrGpu+"NVT"+newOrRef,cpuOrGpu,newOrRef,"NVT_"+os.path.basename(root) + listOfTests.append(command) + elif cpuOrGpu+"NPT"+newOrRef in binaries_dict and 'NPT' in path and 'NPT_GEMC' not in path: + command = binaries_dict[cpuOrGpu+"NPT"+newOrRef],os.path.abspath(root),cpuOrGpu+"NPT"+newOrRef,cpuOrGpu,newOrRef,"NPT_"+os.path.basename(root) + listOfTests.append(command) + elif cpuOrGpu+"GCMC"+newOrRef in binaries_dict and 'GCMC' in path: + command = binaries_dict[cpuOrGpu+"GCMC"+newOrRef],os.path.abspath(root),cpuOrGpu+"GCMC"+newOrRef,cpuOrGpu,newOrRef,"GCMC_"+os.path.basename(root) + listOfTests.append(command) + elif cpuOrGpu+"GEMC"+newOrRef in binaries_dict and 'NVT_GEMC' in path: + command = binaries_dict[cpuOrGpu+"GEMC"+newOrRef],os.path.abspath(root),cpuOrGpu+"NVT_GEMC"+newOrRef,cpuOrGpu,newOrRef,"NVT_GEMC_"+os.path.basename(root) + listOfTests.append(command) + elif cpuOrGpu+"GEMC"+newOrRef in binaries_dict and 'NPT_GEMC' in path: + command = binaries_dict[cpuOrGpu+"GEMC"+newOrRef],os.path.abspath(root),cpuOrGpu+"NPT_GEMC"+newOrRef,cpuOrGpu,newOrRef,"NPT_GEMC_"+os.path.basename(root) + listOfTests.append(command) +# Create the pandas DataFrame +colNames = ['PathToBinary', 'PathToExample', 'Binary', 'CPU_or_GPU','New_or_Ref','Example'] +df = pd.DataFrame(listOfTests, columns = colNames) +df = df.sort_values(by=['Example']) +grouped = df.groupby(['Example']) +all_examples = df['Example'].unique() +CPU_v_GPU_global = True +New_v_Ref_global = True +cross_bool_global = True +CPU_v_GPU_exists_global = False +New_v_Ref_exists_global = False +cross_exists_global = False +for example in all_examples: + ex_df = grouped.get_group(example) + full_path_pdb_files = sorted(glob.glob(os.path.join(ex_df['PathToExample'].iloc[0],'*.pdb')), key=os.path.getmtime) + just_file_names = [] + for path in full_path_pdb_files: + just_file_names.append(os.path.basename(path)) + cross = ex_df.merge(ex_df, on=['Example'],how='outer') + Log_Template_file.write("---{}\n".format(ex_df['Example'].iloc[0])) + CPU_v_GPU = True + New_v_Ref = True + cross_bool = True + CPU_v_GPU_exists = False + New_v_Ref_exists = False + cross_exists = False + for pdb_file in just_file_names: + Log_Template_file.write("------{}\n".format(pdb_file)) + my_tuples = [] + for index, row in cross.iterrows(): + f1 = os.path.join(row['PathToExample_x'],pdb_file) + f2 = os.path.join(row['PathToExample_y'],pdb_file) + if ((row['CPU_or_GPU_x'] != row['CPU_or_GPU_y']) and (row['New_or_Ref_x'] == row['New_or_Ref_y'])): + CPU_v_GPU_exists = True + CPU_v_GPU_exists_global = True + result = cmp(f1, f2, shallow=False) + CPU_v_GPU = CPU_v_GPU and result + CPU_v_GPU_global = CPU_v_GPU_global and result + elif ((row['CPU_or_GPU_x'] == row['CPU_or_GPU_y']) and (row['New_or_Ref_x'] != row['New_or_Ref_y'])): + New_v_Ref_exists = True + New_v_Ref_exists_global = True + result = cmp(f1, f2, shallow=False) + New_v_Ref = New_v_Ref and result + New_v_Ref_global = New_v_Ref_global and result + elif ((row['CPU_or_GPU_x'] != row['CPU_or_GPU_y']) and (row['New_or_Ref_x'] != row['New_or_Ref_y'])): + cross_exists = True + cross_exists_global = True + result = cmp(f1, f2, shallow=False) + cross_bool = cross_bool and result + cross_bool_global = cross_bool_global and result + if(CPU_v_GPU_exists): + if(CPU_v_GPU): + Log_Template_file.write("---------{}\n".format("CPU_v_GPU: "+ OKGREEN + "PASS" + ENDC)) + else: + Log_Template_file.write("---------{}\n".format("CPU_v_GPU: "+ FAIL + "FAIL" + ENDC)) + if(New_v_Ref_exists): + if(New_v_Ref): + Log_Template_file.write("---------{}\n".format("New_v_Ref: "+ OKGREEN + "PASS" + ENDC)) + else: + Log_Template_file.write("---------{}\n".format("New_v_Ref: "+ FAIL + "FAIL" + ENDC)) + if(cross_exists): + if(cross_bool): + Log_Template_file.write("---------{}\n".format("CPU v GPU X New v Ref: "+ OKGREEN + "PASS" + ENDC)) + else: + Log_Template_file.write("---------{}\n".format("CPU v GPU X New v Ref: "+ FAIL + "FAIL" + ENDC)) + + +if(CPU_v_GPU_exists_global): + if(CPU_v_GPU_global): + Log_Template_file.write(str("CPU_v_GPU Global: "+ OKGREEN + "PASS" + ENDC)) + else: + Log_Template_file.write(str("CPU_v_GPU Global: "+ FAIL + "FAIL" + ENDC)) +if(New_v_Ref_exists_global): + if(New_v_Ref_global): + Log_Template_file.write(str("New vs Ref Global: "+ OKGREEN + "PASS" + ENDC)) + else: + Log_Template_file.write(str("New vs Ref Global: "+ FAIL + "FAIL" + ENDC)) +if(cross_exists_global): + if(cross_bool_global): + Log_Template_file.write(str("CPU vs GPU X New vs Ref Global: "+ OKGREEN + "PASS" + ENDC)) + else: + Log_Template_file.write(str("CPU vs GPU X New vs Ref Global: "+ FAIL + "FAIL" + ENDC)) diff --git a/test/input/Systems/AR_KR/Base/in.conf b/test/input/Systems/AR_KR/Base/in.conf index 5c7f6ac8d..e883ecbc4 100644 --- a/test/input/Systems/AR_KR/Base/in.conf +++ b/test/input/Systems/AR_KR/Base/in.conf @@ -16,6 +16,8 @@ ######################### # enable, step ######################### +#Lets us test GCMC and GEMC with one conf +ExpertMode True Restart false #################################### @@ -139,8 +141,9 @@ SampleFreq 200 # enable, frequency ##################################### CoordinatesFreq true 100 -DCDFreq true 100 +DCDFreq false 100 RestartFreq true 1000 +CheckpointFreq true 1000 ConsoleFreq false 1000 BlockAverageFreq false 1000 diff --git a/test/input/Systems/AR_KR/K_1/in.conf b/test/input/Systems/AR_KR/K_1/in.conf index a5c6c6cd9..44dd3f190 100644 --- a/test/input/Systems/AR_KR/K_1/in.conf +++ b/test/input/Systems/AR_KR/K_1/in.conf @@ -16,6 +16,8 @@ ######################### # enable, step ######################### +#Lets us test GCMC and GEMC with one conf +ExpertMode True Restart true Checkpoint true ../Base/base_restart.chk #################################### @@ -37,6 +39,9 @@ Parameters ../Par_Vrabec01_Noble_Gases_Exotic.inp Coordinates 0 ../Base/base_BOX_0_restart.pdb Coordinates 1 ../Base/base_BOX_1_restart.pdb +binCoordinates 0 ../Base/base_BOX_0_restart.coor +binCoordinates 1 ../Base/base_BOX_1_restart.coor + #################################### # INPUT PSF FILES #################################### @@ -139,8 +144,9 @@ SampleFreq 200 # enable, frequency ##################################### CoordinatesFreq true 100 -DCDFreq true 100 +DCDFreq false 100 RestartFreq true 1000 +CheckpointFreq true 1000 ConsoleFreq false 1000 BlockAverageFreq false 1000 diff --git a/test/input/Systems/AR_KR/K_N/in.conf b/test/input/Systems/AR_KR/K_N/in.conf index d0b35a144..190b24e29 100644 --- a/test/input/Systems/AR_KR/K_N/in.conf +++ b/test/input/Systems/AR_KR/K_N/in.conf @@ -16,6 +16,8 @@ ######################### # enable, step ######################### +#Lets us test GCMC and GEMC with one conf +ExpertMode True Restart true Checkpoint true ../K_1/K_1_restart.chk #################################### @@ -37,6 +39,8 @@ Parameters ../Par_Vrabec01_Noble_Gases_Exotic.inp Coordinates 0 ../K_1/K_1_BOX_0_restart.pdb Coordinates 1 ../K_1/K_1_BOX_1_restart.pdb +binCoordinates 0 ../K_1/K_1_BOX_0_restart.coor +binCoordinates 1 ../K_1/K_1_BOX_1_restart.coor #################################### # INPUT PSF FILES #################################### @@ -139,8 +143,9 @@ SampleFreq 200 # enable, frequency ##################################### CoordinatesFreq true 100 -DCDFreq true 100 +DCDFreq false 100 RestartFreq true 1000 +CheckpointFreq true 1000 ConsoleFreq false 1000 BlockAverageFreq false 1000 diff --git a/test/input/Systems/AR_KR/SingleRun/in.conf b/test/input/Systems/AR_KR/SingleRun/in.conf new file mode 100644 index 000000000..53fa945b8 --- /dev/null +++ b/test/input/Systems/AR_KR/SingleRun/in.conf @@ -0,0 +1,159 @@ +######################## +## Init File v2.0 +## +## IMPROVEMENTS +## - Compacts inputs into one line +## - Suggestion: edit inline with (insert key) +## +## To-Do +## (make editor + XML version) +######################## + +############################################################################ +# ========-------------------- INPUT --------------------------=========== +############################################################################ + +######################### +# enable, step +######################### +#Lets us test GCMC and GEMC with one conf +ExpertMode True +Restart false + +#################################### +# kind {RESTART, RANDOM, INTSEED} +#################################### +PRNG INTSEED +Random_Seed 123 + +#################################### +# FORCE FIELD +#################################### +ParaTypeCHARMM off +ParaTypeEXOTIC on +Parameters ../Par_Vrabec01_Noble_Gases_Exotic.inp + +#################################### +# INPUT PDB FILES +#################################### +Coordinates 0 ../Base/START_BOX_0.pdb +Coordinates 1 ../Base/START_BOX_1.pdb + +#################################### +# INPUT PSF FILES +#################################### +Structure 0 ../Base/START_BOX_0.psf +Structure 1 ../Base/START_BOX_1.psf + + +############################################################################ +# =======--------------------- SYSTEM --------------------------=========== +############################################################################ + +################################## +# GEMC TYPE (DEFULT IS NVT_GEMC) +################################## +GEMC NVT + +############################# +# SIMULATION CONDITION +############################# +Temperature 143.15 +Potential VDW +LRC true +Rcut 10 +Exclude 1-4 + +############################# +# ELECTROSTATIC +############################# +Ewald false +ElectroStatic false + + +############################### +# PRESSURE CALCULATION +################################ +PressureCalc true 1000 + +################################ +# STEPS +################################ +RunSteps 3000 +EqSteps 500 +AdjSteps 10 + +################################ +# MOVE FREQUENCY +################################ +InitStep 0 +DisFreq 0.87 +RotFreq 0.129 +VolFreq 0.000 +SwapFreq 0.001 + + +################################ +# BOX DIMENSION #, X, Y, Z +################################ +CellBasisVector1 0 34.0 0.00 0.00 +CellBasisVector2 0 0.00 34.0 0.00 +CellBasisVector3 0 0.00 0.00 34.0 + +CellBasisVector1 1 65.0 0.00 0.00 +CellBasisVector2 1 0.00 65.0 0.00 +CellBasisVector3 1 0.00 0.00 65.0 + +#################################### +# Mol. Name Chem. Pot. +#################################### +ChemPot AR -968 +ChemPot KR -968 + +############################## +# CBMC TRIALS +############################## +CBMC_First 10 +CBMC_Nth 8 +CBMC_Ang 100 +CBMC_Dih 30 + + +############################################################################ +# =======-------------------- OUTPUT --------------------------=========== +############################################################################ + +########################## +# statistics filename add +########################## +OutputName SingleRun + +################################ +# OutHistSettings +################################ +DistName dis +HistName his +RunNumber 2 +RunLetter a +SampleFreq 200 + +##################################### +# enable, frequency +##################################### +CoordinatesFreq true 100 +DCDFreq false 100 +RestartFreq true 1000 +ConsoleFreq false 1000 +BlockAverageFreq false 1000 + + + +################################## +# enable: blk avg., fluct. +################################## +OutEnergy true true +OutPressure true true +OutMolNum true true +OutVolume true true +OutDensity true true + diff --git a/test/input/Systems/BPTI_TIP3/Base/BPTI_no_water_in_pore.pdb b/test/input/Systems/BPTI_TIP3/Base/BPTI_no_water_in_pore.pdb new file mode 100644 index 000000000..86d60aaec --- /dev/null +++ b/test/input/Systems/BPTI_TIP3/Base/BPTI_no_water_in_pore.pdb @@ -0,0 +1,35038 @@ +CRYST1 70.060 70.060 70.060 90.00 90.00 90.00 P 1 1 +ATOM 1 N ARG A 1 54.532 33.760 35.881 0.00 1.00 AP1 +ATOM 2 HT1 ARG A 1 55.209 33.062 35.512 0.00 1.00 AP1 +ATOM 3 HT2 ARG A 1 54.664 33.924 36.899 0.00 1.00 AP1 +ATOM 4 HT3 ARG A 1 54.893 34.633 35.446 0.00 1.00 AP1 +ATOM 5 CA ARG A 1 53.139 33.544 35.426 0.00 1.00 AP1 +ATOM 6 HA ARG A 1 53.238 32.657 34.819 0.00 1.00 AP1 +ATOM 7 CB ARG A 1 52.268 33.297 36.722 0.00 1.00 AP1 +ATOM 8 HB1 ARG A 1 52.764 33.853 37.546 0.00 1.00 AP1 +ATOM 9 HB2 ARG A 1 51.322 33.863 36.582 0.00 1.00 AP1 +ATOM 10 CG ARG A 1 52.023 31.867 37.085 0.00 1.00 AP1 +ATOM 11 HG1 ARG A 1 51.502 31.296 36.287 0.00 1.00 AP1 +ATOM 12 HG2 ARG A 1 51.247 31.808 37.877 0.00 1.00 AP1 +ATOM 13 CD ARG A 1 53.242 31.083 37.583 0.00 1.00 AP1 +ATOM 14 HD1 ARG A 1 53.937 30.921 36.732 0.00 1.00 AP1 +ATOM 15 HD2 ARG A 1 53.874 31.575 38.353 0.00 1.00 AP1 +ATOM 16 NE ARG A 1 52.721 29.743 38.051 0.00 1.00 AP1 +ATOM 17 HE ARG A 1 51.724 29.685 38.095 0.00 1.00 AP1 +ATOM 18 CZ ARG A 1 53.394 28.694 38.534 0.00 1.00 AP1 +ATOM 19 NH1 ARG A 1 54.707 28.701 38.537 0.00 1.00 AP1 +ATOM 20 HH11 ARG A 1 55.258 29.469 38.211 0.00 1.00 AP1 +ATOM 21 HH12 ARG A 1 55.166 27.880 38.876 0.00 1.00 AP1 +ATOM 22 NH2 ARG A 1 52.694 27.748 39.146 0.00 1.00 AP1 +ATOM 23 HH21 ARG A 1 53.237 27.010 39.547 0.00 1.00 AP1 +ATOM 24 HH22 ARG A 1 51.696 27.684 39.158 0.00 1.00 AP1 +ATOM 25 C ARG A 1 52.590 34.595 34.546 0.00 1.00 AP1 +ATOM 26 O ARG A 1 53.143 35.681 34.474 0.00 1.00 AP1 +ATOM 27 N PRO A 2 51.591 34.411 33.696 0.00 1.00 AP1 +ATOM 28 CD PRO A 2 51.043 33.108 33.419 0.00 1.00 AP1 +ATOM 29 HD1 PRO A 2 50.574 32.611 34.295 0.00 1.00 AP1 +ATOM 30 HD2 PRO A 2 51.748 32.436 32.883 0.00 1.00 AP1 +ATOM 31 CA PRO A 2 51.122 35.453 32.690 0.00 1.00 AP1 +ATOM 32 HA PRO A 2 51.970 35.612 32.039 0.00 1.00 AP1 +ATOM 33 CB PRO A 2 49.862 34.873 31.980 0.00 1.00 AP1 +ATOM 34 HB1 PRO A 2 48.977 35.401 32.396 0.00 1.00 AP1 +ATOM 35 HB2 PRO A 2 49.984 34.875 30.876 0.00 1.00 AP1 +ATOM 36 CG PRO A 2 49.858 33.423 32.455 0.00 1.00 AP1 +ATOM 37 HG1 PRO A 2 48.898 33.134 32.933 0.00 1.00 AP1 +ATOM 38 HG2 PRO A 2 49.907 32.803 31.534 0.00 1.00 AP1 +ATOM 39 C PRO A 2 50.858 36.909 33.219 0.00 1.00 AP1 +ATOM 40 O PRO A 2 50.278 37.111 34.303 0.00 1.00 AP1 +ATOM 41 N ASP A 3 51.369 37.919 32.497 0.00 1.00 AP1 +ATOM 42 HN ASP A 3 51.838 37.671 31.652 0.00 1.00 AP1 +ATOM 43 CA ASP A 3 51.602 39.339 32.944 0.00 1.00 AP1 +ATOM 44 HA ASP A 3 52.264 39.260 33.793 0.00 1.00 AP1 +ATOM 45 CB ASP A 3 52.258 40.284 31.799 0.00 1.00 AP1 +ATOM 46 HB1 ASP A 3 51.643 40.145 30.885 0.00 1.00 AP1 +ATOM 47 HB2 ASP A 3 52.316 41.353 32.098 0.00 1.00 AP1 +ATOM 48 CG ASP A 3 53.588 39.853 31.417 0.00 1.00 AP1 +ATOM 49 OD1 ASP A 3 54.275 39.274 32.286 0.00 1.00 AP1 +ATOM 50 OD2 ASP A 3 54.073 40.189 30.333 0.00 1.00 AP1 +ATOM 51 C ASP A 3 50.282 39.994 33.455 0.00 1.00 AP1 +ATOM 52 O ASP A 3 50.190 40.477 34.543 0.00 1.00 AP1 +ATOM 53 N PHE A 4 49.192 39.690 32.682 0.00 1.00 AP1 +ATOM 54 HN PHE A 4 49.263 39.255 31.788 0.00 1.00 AP1 +ATOM 55 CA PHE A 4 47.840 39.946 33.090 0.00 1.00 AP1 +ATOM 56 HA PHE A 4 47.738 41.011 33.238 0.00 1.00 AP1 +ATOM 57 CB PHE A 4 46.814 39.573 31.976 0.00 1.00 AP1 +ATOM 58 HB1 PHE A 4 46.990 40.066 30.996 0.00 1.00 AP1 +ATOM 59 HB2 PHE A 4 45.829 39.886 32.383 0.00 1.00 AP1 +ATOM 60 CG PHE A 4 46.722 38.067 31.638 0.00 1.00 AP1 +ATOM 61 CD1 PHE A 4 45.667 37.312 32.012 0.00 1.00 AP1 +ATOM 62 HD1 PHE A 4 44.948 37.772 32.674 0.00 1.00 AP1 +ATOM 63 CE1 PHE A 4 45.435 36.049 31.492 0.00 1.00 AP1 +ATOM 64 HE1 PHE A 4 44.483 35.593 31.720 0.00 1.00 AP1 +ATOM 65 CZ PHE A 4 46.245 35.563 30.454 0.00 1.00 AP1 +ATOM 66 HZ PHE A 4 46.090 34.667 29.871 0.00 1.00 AP1 +ATOM 67 CD2 PHE A 4 47.614 37.579 30.743 0.00 1.00 AP1 +ATOM 68 HD2 PHE A 4 48.484 38.152 30.460 0.00 1.00 AP1 +ATOM 69 CE2 PHE A 4 47.405 36.226 30.167 0.00 1.00 AP1 +ATOM 70 HE2 PHE A 4 48.065 35.836 29.407 0.00 1.00 AP1 +ATOM 71 C PHE A 4 47.376 39.212 34.375 0.00 1.00 AP1 +ATOM 72 O PHE A 4 46.655 39.761 35.174 0.00 1.00 AP1 +ATOM 73 N CYS A 5 47.710 37.914 34.546 0.00 1.00 AP1 +ATOM 74 HN CYS A 5 48.217 37.480 33.806 0.00 1.00 AP1 +ATOM 75 CA CYS A 5 47.333 37.208 35.733 0.00 1.00 AP1 +ATOM 76 HA CYS A 5 46.278 37.347 35.915 0.00 1.00 AP1 +ATOM 77 CB CYS A 5 47.530 35.634 35.640 0.00 1.00 AP1 +ATOM 78 HB1 CYS A 5 48.620 35.465 35.508 0.00 1.00 AP1 +ATOM 79 HB2 CYS A 5 47.217 35.139 36.584 0.00 1.00 AP1 +ATOM 80 SG CYS A 5 46.616 34.733 34.405 0.00 1.00 AP1 +ATOM 81 C CYS A 5 48.049 37.700 36.954 0.00 1.00 AP1 +ATOM 82 O CYS A 5 47.714 37.343 38.118 0.00 1.00 AP1 +ATOM 83 N LEU A 6 49.253 38.411 36.784 0.00 1.00 AP1 +ATOM 84 HN LEU A 6 49.731 38.353 35.911 0.00 1.00 AP1 +ATOM 85 CA LEU A 6 49.828 39.149 37.916 0.00 1.00 AP1 +ATOM 86 HA LEU A 6 49.697 38.537 38.797 0.00 1.00 AP1 +ATOM 87 CB LEU A 6 51.337 39.474 37.806 0.00 1.00 AP1 +ATOM 88 HB1 LEU A 6 51.464 40.088 36.889 0.00 1.00 AP1 +ATOM 89 HB2 LEU A 6 51.758 39.896 38.743 0.00 1.00 AP1 +ATOM 90 CG LEU A 6 52.174 38.245 37.408 0.00 1.00 AP1 +ATOM 91 HG LEU A 6 51.675 37.686 36.588 0.00 1.00 AP1 +ATOM 92 CD1 LEU A 6 53.581 38.653 36.936 0.00 1.00 AP1 +ATOM 93 HD11 LEU A 6 54.012 39.292 37.736 0.00 1.00 AP1 +ATOM 94 HD12 LEU A 6 53.573 39.272 36.013 0.00 1.00 AP1 +ATOM 95 HD13 LEU A 6 54.298 37.829 36.730 0.00 1.00 AP1 +ATOM 96 CD2 LEU A 6 52.363 37.279 38.598 0.00 1.00 AP1 +ATOM 97 HD21 LEU A 6 53.102 36.563 38.179 0.00 1.00 AP1 +ATOM 98 HD22 LEU A 6 51.540 36.560 38.800 0.00 1.00 AP1 +ATOM 99 HD23 LEU A 6 52.722 37.845 39.485 0.00 1.00 AP1 +ATOM 100 C LEU A 6 49.160 40.506 38.215 0.00 1.00 AP1 +ATOM 101 O LEU A 6 49.529 41.179 39.187 0.00 1.00 AP1 +ATOM 102 N GLU A 7 48.304 40.988 37.273 0.00 1.00 AP1 +ATOM 103 HN GLU A 7 48.236 40.414 36.460 0.00 1.00 AP1 +ATOM 104 CA GLU A 7 47.550 42.204 37.463 0.00 1.00 AP1 +ATOM 105 HA GLU A 7 48.252 42.980 37.729 0.00 1.00 AP1 +ATOM 106 CB GLU A 7 46.933 42.736 36.173 0.00 1.00 AP1 +ATOM 107 HB1 GLU A 7 46.392 43.676 36.415 0.00 1.00 AP1 +ATOM 108 HB2 GLU A 7 46.334 41.903 35.745 0.00 1.00 AP1 +ATOM 109 CG GLU A 7 48.110 43.189 35.192 0.00 1.00 AP1 +ATOM 110 HG1 GLU A 7 48.564 42.406 34.547 0.00 1.00 AP1 +ATOM 111 HG2 GLU A 7 48.885 43.603 35.871 0.00 1.00 AP1 +ATOM 112 CD GLU A 7 47.794 44.486 34.525 0.00 1.00 AP1 +ATOM 113 OE1 GLU A 7 46.670 44.554 34.059 0.00 1.00 AP1 +ATOM 114 OE2 GLU A 7 48.657 45.429 34.422 0.00 1.00 AP1 +ATOM 115 C GLU A 7 46.388 42.084 38.556 0.00 1.00 AP1 +ATOM 116 O GLU A 7 45.564 41.185 38.321 0.00 1.00 AP1 +ATOM 117 N PRO A 8 46.253 42.893 39.539 0.00 1.00 AP1 +ATOM 118 CD PRO A 8 47.350 43.800 39.953 0.00 1.00 AP1 +ATOM 119 HD1 PRO A 8 48.212 43.141 40.191 0.00 1.00 AP1 +ATOM 120 HD2 PRO A 8 47.671 44.496 39.148 0.00 1.00 AP1 +ATOM 121 CA PRO A 8 45.057 43.023 40.396 0.00 1.00 AP1 +ATOM 122 HA PRO A 8 45.227 42.197 41.071 0.00 1.00 AP1 +ATOM 123 CB PRO A 8 45.271 44.390 41.016 0.00 1.00 AP1 +ATOM 124 HB1 PRO A 8 44.448 44.576 41.739 0.00 1.00 AP1 +ATOM 125 HB2 PRO A 8 45.094 45.183 40.258 0.00 1.00 AP1 +ATOM 126 CG PRO A 8 46.766 44.413 41.272 0.00 1.00 AP1 +ATOM 127 HG1 PRO A 8 47.355 45.341 41.432 0.00 1.00 AP1 +ATOM 128 HG2 PRO A 8 46.967 43.660 42.064 0.00 1.00 AP1 +ATOM 129 C PRO A 8 43.646 42.828 39.745 0.00 1.00 AP1 +ATOM 130 O PRO A 8 43.451 43.428 38.687 0.00 1.00 AP1 +ATOM 131 N PRO A 9 42.647 42.086 40.290 0.00 1.00 AP1 +ATOM 132 CD PRO A 9 42.716 41.666 41.693 0.00 1.00 AP1 +ATOM 133 HD1 PRO A 9 43.346 42.367 42.282 0.00 1.00 AP1 +ATOM 134 HD2 PRO A 9 43.260 40.697 41.711 0.00 1.00 AP1 +ATOM 135 CA PRO A 9 41.317 42.107 39.803 0.00 1.00 AP1 +ATOM 136 HA PRO A 9 41.426 41.714 38.803 0.00 1.00 AP1 +ATOM 137 CB PRO A 9 40.501 41.223 40.770 0.00 1.00 AP1 +ATOM 138 HB1 PRO A 9 39.429 41.510 40.721 0.00 1.00 AP1 +ATOM 139 HB2 PRO A 9 40.641 40.166 40.457 0.00 1.00 AP1 +ATOM 140 CG PRO A 9 41.201 41.535 42.040 0.00 1.00 AP1 +ATOM 141 HG1 PRO A 9 41.089 40.779 42.846 0.00 1.00 AP1 +ATOM 142 HG2 PRO A 9 40.878 42.506 42.473 0.00 1.00 AP1 +ATOM 143 C PRO A 9 40.705 43.486 39.579 0.00 1.00 AP1 +ATOM 144 O PRO A 9 40.996 44.443 40.317 0.00 1.00 AP1 +ATOM 145 N TYR A 10 39.889 43.634 38.480 0.00 1.00 AP1 +ATOM 146 HN TYR A 10 39.730 42.854 37.880 0.00 1.00 AP1 +ATOM 147 CA TYR A 10 39.302 44.940 38.223 0.00 1.00 AP1 +ATOM 148 HA TYR A 10 39.659 45.579 39.018 0.00 1.00 AP1 +ATOM 149 CB TYR A 10 39.681 45.427 36.840 0.00 1.00 AP1 +ATOM 150 HB1 TYR A 10 40.773 45.615 36.767 0.00 1.00 AP1 +ATOM 151 HB2 TYR A 10 39.474 44.586 36.145 0.00 1.00 AP1 +ATOM 152 CG TYR A 10 38.881 46.555 36.390 0.00 1.00 AP1 +ATOM 153 CD1 TYR A 10 39.149 47.758 37.088 0.00 1.00 AP1 +ATOM 154 HD1 TYR A 10 39.857 47.668 37.899 0.00 1.00 AP1 +ATOM 155 CE1 TYR A 10 38.309 48.877 36.849 0.00 1.00 AP1 +ATOM 156 HE1 TYR A 10 38.377 49.805 37.396 0.00 1.00 AP1 +ATOM 157 CZ TYR A 10 37.458 48.879 35.759 0.00 1.00 AP1 +ATOM 158 OH TYR A 10 36.875 50.063 35.300 0.00 1.00 AP1 +ATOM 159 HH TYR A 10 36.906 50.688 36.028 0.00 1.00 AP1 +ATOM 160 CD2 TYR A 10 38.042 46.624 35.202 0.00 1.00 AP1 +ATOM 161 HD2 TYR A 10 37.948 45.705 34.643 0.00 1.00 AP1 +ATOM 162 CE2 TYR A 10 37.423 47.812 34.867 0.00 1.00 AP1 +ATOM 163 HE2 TYR A 10 36.862 47.900 33.949 0.00 1.00 AP1 +ATOM 164 C TYR A 10 37.814 44.766 38.437 0.00 1.00 AP1 +ATOM 165 O TYR A 10 37.187 43.897 37.830 0.00 1.00 AP1 +ATOM 166 N THR A 11 37.203 45.565 39.255 0.00 1.00 AP1 +ATOM 167 HN THR A 11 37.718 46.165 39.862 0.00 1.00 AP1 +ATOM 168 CA THR A 11 35.732 45.424 39.504 0.00 1.00 AP1 +ATOM 169 HA THR A 11 35.587 44.388 39.769 0.00 1.00 AP1 +ATOM 170 CB THR A 11 35.193 46.050 40.747 0.00 1.00 AP1 +ATOM 171 HB THR A 11 34.096 45.873 40.777 0.00 1.00 AP1 +ATOM 172 OG1 THR A 11 35.473 47.402 40.739 0.00 1.00 AP1 +ATOM 173 HG1 THR A 11 35.358 47.747 41.628 0.00 1.00 AP1 +ATOM 174 CG2 THR A 11 35.954 45.393 42.021 0.00 1.00 AP1 +ATOM 175 HG21 THR A 11 37.014 45.724 41.994 0.00 1.00 AP1 +ATOM 176 HG22 THR A 11 35.426 45.785 42.917 0.00 1.00 AP1 +ATOM 177 HG23 THR A 11 35.916 44.283 42.045 0.00 1.00 AP1 +ATOM 178 C THR A 11 34.771 45.743 38.334 0.00 1.00 AP1 +ATOM 179 O THR A 11 33.779 45.000 38.167 0.00 1.00 AP1 +ATOM 180 N GLY A 12 35.012 46.816 37.517 0.00 1.00 AP1 +ATOM 181 HN GLY A 12 35.817 47.387 37.657 0.00 1.00 AP1 +ATOM 182 CA GLY A 12 33.981 47.281 36.593 0.00 1.00 AP1 +ATOM 183 HA1 GLY A 12 34.566 47.785 35.837 0.00 1.00 AP1 +ATOM 184 HA2 GLY A 12 33.398 46.432 36.267 0.00 1.00 AP1 +ATOM 185 C GLY A 12 33.102 48.355 37.220 0.00 1.00 AP1 +ATOM 186 O GLY A 12 32.731 48.126 38.326 0.00 1.00 AP1 +ATOM 187 N PRO A 13 32.618 49.404 36.489 0.00 1.00 AP1 +ATOM 188 CD PRO A 13 33.008 49.688 35.124 0.00 1.00 AP1 +ATOM 189 HD1 PRO A 13 32.813 48.810 34.472 0.00 1.00 AP1 +ATOM 190 HD2 PRO A 13 34.051 50.055 35.021 0.00 1.00 AP1 +ATOM 191 CA PRO A 13 31.847 50.510 37.060 0.00 1.00 AP1 +ATOM 192 HA PRO A 13 32.321 50.630 38.023 0.00 1.00 AP1 +ATOM 193 CB PRO A 13 31.958 51.661 35.959 0.00 1.00 AP1 +ATOM 194 HB1 PRO A 13 32.905 52.220 36.115 0.00 1.00 AP1 +ATOM 195 HB2 PRO A 13 31.040 52.282 36.043 0.00 1.00 AP1 +ATOM 196 CG PRO A 13 32.010 50.817 34.686 0.00 1.00 AP1 +ATOM 197 HG1 PRO A 13 32.387 51.483 33.880 0.00 1.00 AP1 +ATOM 198 HG2 PRO A 13 31.019 50.415 34.388 0.00 1.00 AP1 +ATOM 199 C PRO A 13 30.438 50.121 37.349 0.00 1.00 AP1 +ATOM 200 O PRO A 13 29.804 50.700 38.241 0.00 1.00 AP1 +ATOM 201 N CYS A 14 29.915 49.093 36.683 0.00 1.00 AP1 +ATOM 202 HN CYS A 14 30.435 48.613 35.980 0.00 1.00 AP1 +ATOM 203 CA CYS A 14 28.561 48.629 36.848 0.00 1.00 AP1 +ATOM 204 HA CYS A 14 27.897 49.428 36.553 0.00 1.00 AP1 +ATOM 205 CB CYS A 14 28.419 47.567 35.784 0.00 1.00 AP1 +ATOM 206 HB1 CYS A 14 29.205 46.799 35.946 0.00 1.00 AP1 +ATOM 207 HB2 CYS A 14 27.486 46.979 35.920 0.00 1.00 AP1 +ATOM 208 SG CYS A 14 28.469 48.102 34.055 0.00 1.00 AP1 +ATOM 209 C CYS A 14 28.195 48.058 38.224 0.00 1.00 AP1 +ATOM 210 O CYS A 14 29.020 47.925 39.113 0.00 1.00 AP1 +ATOM 211 N LYS A 15 26.894 47.797 38.501 0.00 1.00 AP1 +ATOM 212 HN LYS A 15 26.225 47.922 37.772 0.00 1.00 AP1 +ATOM 213 CA LYS A 15 26.313 47.846 39.793 0.00 1.00 AP1 +ATOM 214 HA LYS A 15 27.083 47.967 40.541 0.00 1.00 AP1 +ATOM 215 CB LYS A 15 25.279 49.013 39.964 0.00 1.00 AP1 +ATOM 216 HB1 LYS A 15 24.734 49.010 40.931 0.00 1.00 AP1 +ATOM 217 HB2 LYS A 15 24.544 48.637 39.220 0.00 1.00 AP1 +ATOM 218 CG LYS A 15 25.661 50.371 39.481 0.00 1.00 AP1 +ATOM 219 HG1 LYS A 15 24.728 50.974 39.453 0.00 1.00 AP1 +ATOM 220 HG2 LYS A 15 25.949 50.308 38.410 0.00 1.00 AP1 +ATOM 221 CD LYS A 15 26.823 51.010 40.256 0.00 1.00 AP1 +ATOM 222 HD1 LYS A 15 26.538 51.042 41.330 0.00 1.00 AP1 +ATOM 223 HD2 LYS A 15 27.693 50.323 40.175 0.00 1.00 AP1 +ATOM 224 CE LYS A 15 27.153 52.473 39.950 0.00 1.00 AP1 +ATOM 225 HE1 LYS A 15 26.290 53.171 40.015 0.00 1.00 AP1 +ATOM 226 HE2 LYS A 15 27.896 52.816 40.701 0.00 1.00 AP1 +ATOM 227 NZ LYS A 15 27.741 52.671 38.637 0.00 1.00 AP1 +ATOM 228 HZ1 LYS A 15 28.259 51.809 38.371 0.00 1.00 AP1 +ATOM 229 HZ2 LYS A 15 27.021 52.948 37.940 0.00 1.00 AP1 +ATOM 230 HZ3 LYS A 15 28.438 53.442 38.654 0.00 1.00 AP1 +ATOM 231 C LYS A 15 25.753 46.570 40.138 0.00 1.00 AP1 +ATOM 232 O LYS A 15 24.933 46.448 41.047 0.00 1.00 AP1 +ATOM 233 N ALA A 16 26.129 45.496 39.385 0.00 1.00 AP1 +ATOM 234 HN ALA A 16 26.854 45.493 38.701 0.00 1.00 AP1 +ATOM 235 CA ALA A 16 25.850 44.080 39.629 0.00 1.00 AP1 +ATOM 236 HA ALA A 16 24.836 43.933 39.970 0.00 1.00 AP1 +ATOM 237 CB ALA A 16 25.965 43.313 38.326 0.00 1.00 AP1 +ATOM 238 HB1 ALA A 16 25.655 42.256 38.469 0.00 1.00 AP1 +ATOM 239 HB2 ALA A 16 25.159 43.709 37.672 0.00 1.00 AP1 +ATOM 240 HB3 ALA A 16 26.991 43.461 37.925 0.00 1.00 AP1 +ATOM 241 C ALA A 16 26.830 43.571 40.632 0.00 1.00 AP1 +ATOM 242 O ALA A 16 27.887 44.167 40.861 0.00 1.00 AP1 +ATOM 243 N ARG A 17 26.448 42.517 41.369 0.00 1.00 AP1 +ATOM 244 HN ARG A 17 25.556 42.076 41.315 0.00 1.00 AP1 +ATOM 245 CA ARG A 17 27.384 41.856 42.406 0.00 1.00 AP1 +ATOM 246 HA ARG A 17 28.378 42.265 42.297 0.00 1.00 AP1 +ATOM 247 CB ARG A 17 26.855 41.925 43.898 0.00 1.00 AP1 +ATOM 248 HB1 ARG A 17 25.906 41.358 43.999 0.00 1.00 AP1 +ATOM 249 HB2 ARG A 17 27.696 41.383 44.381 0.00 1.00 AP1 +ATOM 250 CG ARG A 17 26.766 43.372 44.597 0.00 1.00 AP1 +ATOM 251 HG1 ARG A 17 25.959 43.828 43.985 0.00 1.00 AP1 +ATOM 252 HG2 ARG A 17 26.475 43.228 45.660 0.00 1.00 AP1 +ATOM 253 CD ARG A 17 27.977 44.312 44.570 0.00 1.00 AP1 +ATOM 254 HD1 ARG A 17 28.368 44.380 43.532 0.00 1.00 AP1 +ATOM 255 HD2 ARG A 17 27.721 45.337 44.912 0.00 1.00 AP1 +ATOM 256 NE ARG A 17 29.027 43.745 45.496 0.00 1.00 AP1 +ATOM 257 HE ARG A 17 28.791 42.894 45.964 0.00 1.00 AP1 +ATOM 258 CZ ARG A 17 30.287 44.055 45.660 0.00 1.00 AP1 +ATOM 259 NH1 ARG A 17 30.935 44.845 44.815 0.00 1.00 AP1 +ATOM 260 HH11 ARG A 17 30.450 45.299 44.069 0.00 1.00 AP1 +ATOM 261 HH12 ARG A 17 31.912 45.018 44.946 0.00 1.00 AP1 +ATOM 262 NH2 ARG A 17 30.990 43.714 46.738 0.00 1.00 AP1 +ATOM 263 HH21 ARG A 17 30.617 43.041 47.378 0.00 1.00 AP1 +ATOM 264 HH22 ARG A 17 31.977 43.873 46.764 0.00 1.00 AP1 +ATOM 265 C ARG A 17 27.500 40.415 41.843 0.00 1.00 AP1 +ATOM 266 O ARG A 17 26.684 39.548 41.967 0.00 1.00 AP1 +ATOM 267 N ILE A 18 28.625 40.050 41.269 0.00 1.00 AP1 +ATOM 268 HN ILE A 18 29.349 40.710 41.087 0.00 1.00 AP1 +ATOM 269 CA ILE A 18 28.829 38.767 40.626 0.00 1.00 AP1 +ATOM 270 HA ILE A 18 28.061 38.063 40.913 0.00 1.00 AP1 +ATOM 271 CB ILE A 18 29.008 38.901 39.156 0.00 1.00 AP1 +ATOM 272 HB ILE A 18 29.900 39.551 39.024 0.00 1.00 AP1 +ATOM 273 CG2 ILE A 18 29.158 37.486 38.527 0.00 1.00 AP1 +ATOM 274 HG21 ILE A 18 28.086 37.196 38.495 0.00 1.00 AP1 +ATOM 275 HG22 ILE A 18 29.848 36.800 39.064 0.00 1.00 AP1 +ATOM 276 HG23 ILE A 18 29.356 37.514 37.434 0.00 1.00 AP1 +ATOM 277 CG1 ILE A 18 27.710 39.487 38.533 0.00 1.00 AP1 +ATOM 278 HG11 ILE A 18 26.917 38.723 38.685 0.00 1.00 AP1 +ATOM 279 HG12 ILE A 18 27.388 40.403 39.072 0.00 1.00 AP1 +ATOM 280 CD ILE A 18 27.857 39.793 37.098 0.00 1.00 AP1 +ATOM 281 HD1 ILE A 18 27.818 38.896 36.443 0.00 1.00 AP1 +ATOM 282 HD2 ILE A 18 27.012 40.429 36.756 0.00 1.00 AP1 +ATOM 283 HD3 ILE A 18 28.777 40.399 36.950 0.00 1.00 AP1 +ATOM 284 C ILE A 18 30.101 38.194 41.206 0.00 1.00 AP1 +ATOM 285 O ILE A 18 31.085 38.819 41.210 0.00 1.00 AP1 +ATOM 286 N ILE A 19 29.984 36.961 41.832 0.00 1.00 AP1 +ATOM 287 HN ILE A 19 29.133 36.440 41.825 0.00 1.00 AP1 +ATOM 288 CA ILE A 19 31.099 36.147 42.384 0.00 1.00 AP1 +ATOM 289 HA ILE A 19 31.754 36.764 42.981 0.00 1.00 AP1 +ATOM 290 CB ILE A 19 30.571 34.950 43.215 0.00 1.00 AP1 +ATOM 291 HB ILE A 19 30.089 34.224 42.527 0.00 1.00 AP1 +ATOM 292 CG2 ILE A 19 31.892 34.422 43.917 0.00 1.00 AP1 +ATOM 293 HG21 ILE A 19 32.643 35.201 44.169 0.00 1.00 AP1 +ATOM 294 HG22 ILE A 19 32.410 33.721 43.228 0.00 1.00 AP1 +ATOM 295 HG23 ILE A 19 31.751 33.782 44.814 0.00 1.00 AP1 +ATOM 296 CG1 ILE A 19 29.537 35.408 44.232 0.00 1.00 AP1 +ATOM 297 HG11 ILE A 19 28.558 35.692 43.790 0.00 1.00 AP1 +ATOM 298 HG12 ILE A 19 29.303 34.494 44.819 0.00 1.00 AP1 +ATOM 299 CD ILE A 19 30.012 36.444 45.178 0.00 1.00 AP1 +ATOM 300 HD1 ILE A 19 29.259 36.634 45.973 0.00 1.00 AP1 +ATOM 301 HD2 ILE A 19 30.870 35.964 45.696 0.00 1.00 AP1 +ATOM 302 HD3 ILE A 19 30.330 37.348 44.617 0.00 1.00 AP1 +ATOM 303 C ILE A 19 31.894 35.648 41.204 0.00 1.00 AP1 +ATOM 304 O ILE A 19 31.426 35.023 40.243 0.00 1.00 AP1 +ATOM 305 N ARG A 20 33.208 35.968 41.233 0.00 1.00 AP1 +ATOM 306 HN ARG A 20 33.643 36.449 41.990 0.00 1.00 AP1 +ATOM 307 CA ARG A 20 34.139 35.575 40.118 0.00 1.00 AP1 +ATOM 308 HA ARG A 20 33.682 34.712 39.657 0.00 1.00 AP1 +ATOM 309 CB ARG A 20 34.350 36.866 39.176 0.00 1.00 AP1 +ATOM 310 HB1 ARG A 20 35.310 36.730 38.634 0.00 1.00 AP1 +ATOM 311 HB2 ARG A 20 34.460 37.712 39.888 0.00 1.00 AP1 +ATOM 312 CG ARG A 20 33.233 37.156 38.147 0.00 1.00 AP1 +ATOM 313 HG1 ARG A 20 32.356 37.460 38.757 0.00 1.00 AP1 +ATOM 314 HG2 ARG A 20 33.591 38.070 37.628 0.00 1.00 AP1 +ATOM 315 CD ARG A 20 33.062 35.951 37.238 0.00 1.00 AP1 +ATOM 316 HD1 ARG A 20 32.601 35.147 37.851 0.00 1.00 AP1 +ATOM 317 HD2 ARG A 20 33.990 35.630 36.718 0.00 1.00 AP1 +ATOM 318 NE ARG A 20 32.028 36.329 36.241 0.00 1.00 AP1 +ATOM 319 HE ARG A 20 31.076 36.022 36.229 0.00 1.00 AP1 +ATOM 320 CZ ARG A 20 32.318 36.786 35.060 0.00 1.00 AP1 +ATOM 321 NH1 ARG A 20 33.505 37.046 34.571 0.00 1.00 AP1 +ATOM 322 HH11 ARG A 20 33.581 36.997 33.575 0.00 1.00 AP1 +ATOM 323 HH12 ARG A 20 34.343 37.078 35.117 0.00 1.00 AP1 +ATOM 324 NH2 ARG A 20 31.259 36.984 34.283 0.00 1.00 AP1 +ATOM 325 HH21 ARG A 20 30.410 36.622 34.667 0.00 1.00 AP1 +ATOM 326 HH22 ARG A 20 31.367 37.501 33.435 0.00 1.00 AP1 +ATOM 327 C ARG A 20 35.468 35.164 40.684 0.00 1.00 AP1 +ATOM 328 O ARG A 20 35.969 35.638 41.687 0.00 1.00 AP1 +ATOM 329 N TYR A 21 36.239 34.316 40.013 0.00 1.00 AP1 +ATOM 330 HN TYR A 21 36.067 34.018 39.077 0.00 1.00 AP1 +ATOM 331 CA TYR A 21 37.622 33.974 40.453 0.00 1.00 AP1 +ATOM 332 HA TYR A 21 37.695 34.196 41.507 0.00 1.00 AP1 +ATOM 333 CB TYR A 21 37.956 32.507 40.077 0.00 1.00 AP1 +ATOM 334 HB1 TYR A 21 37.847 32.323 38.987 0.00 1.00 AP1 +ATOM 335 HB2 TYR A 21 38.967 32.202 40.422 0.00 1.00 AP1 +ATOM 336 CG TYR A 21 37.020 31.593 40.828 0.00 1.00 AP1 +ATOM 337 CD1 TYR A 21 35.730 31.270 40.350 0.00 1.00 AP1 +ATOM 338 HD1 TYR A 21 35.589 31.412 39.289 0.00 1.00 AP1 +ATOM 339 CE1 TYR A 21 34.898 30.456 41.120 0.00 1.00 AP1 +ATOM 340 HE1 TYR A 21 33.970 30.132 40.672 0.00 1.00 AP1 +ATOM 341 CZ TYR A 21 35.368 29.896 42.293 0.00 1.00 AP1 +ATOM 342 OH TYR A 21 34.570 28.986 42.960 0.00 1.00 AP1 +ATOM 343 HH TYR A 21 34.990 28.805 43.804 0.00 1.00 AP1 +ATOM 344 CD2 TYR A 21 37.443 31.065 42.051 0.00 1.00 AP1 +ATOM 345 HD2 TYR A 21 38.480 31.180 42.332 0.00 1.00 AP1 +ATOM 346 CE2 TYR A 21 36.615 30.247 42.828 0.00 1.00 AP1 +ATOM 347 HE2 TYR A 21 37.006 29.762 43.710 0.00 1.00 AP1 +ATOM 348 C TYR A 21 38.556 34.838 39.658 0.00 1.00 AP1 +ATOM 349 O TYR A 21 38.307 35.443 38.667 0.00 1.00 AP1 +ATOM 350 N PHE A 22 39.820 34.950 40.138 0.00 1.00 AP1 +ATOM 351 HN PHE A 22 39.889 34.395 40.963 0.00 1.00 AP1 +ATOM 352 CA PHE A 22 41.014 35.618 39.674 0.00 1.00 AP1 +ATOM 353 HA PHE A 22 40.922 35.568 38.599 0.00 1.00 AP1 +ATOM 354 CB PHE A 22 41.233 37.075 39.947 0.00 1.00 AP1 +ATOM 355 HB1 PHE A 22 40.249 37.498 39.650 0.00 1.00 AP1 +ATOM 356 HB2 PHE A 22 41.998 37.547 39.293 0.00 1.00 AP1 +ATOM 357 CG PHE A 22 41.522 37.436 41.338 0.00 1.00 AP1 +ATOM 358 CD1 PHE A 22 42.814 37.871 41.658 0.00 1.00 AP1 +ATOM 359 HD1 PHE A 22 43.562 37.954 40.883 0.00 1.00 AP1 +ATOM 360 CE1 PHE A 22 43.141 38.223 42.982 0.00 1.00 AP1 +ATOM 361 HE1 PHE A 22 44.170 38.507 43.150 0.00 1.00 AP1 +ATOM 362 CZ PHE A 22 42.185 38.055 43.954 0.00 1.00 AP1 +ATOM 363 HZ PHE A 22 42.365 38.224 45.005 0.00 1.00 AP1 +ATOM 364 CD2 PHE A 22 40.506 37.484 42.360 0.00 1.00 AP1 +ATOM 365 HD2 PHE A 22 39.521 37.124 42.101 0.00 1.00 AP1 +ATOM 366 CE2 PHE A 22 40.836 37.852 43.631 0.00 1.00 AP1 +ATOM 367 HE2 PHE A 22 40.056 37.828 44.379 0.00 1.00 AP1 +ATOM 368 C PHE A 22 42.150 34.721 40.289 0.00 1.00 AP1 +ATOM 369 O PHE A 22 41.889 34.122 41.336 0.00 1.00 AP1 +ATOM 370 N TYR A 23 43.365 34.721 39.680 0.00 1.00 AP1 +ATOM 371 HN TYR A 23 43.374 35.407 38.957 0.00 1.00 AP1 +ATOM 372 CA TYR A 23 44.588 34.223 40.221 0.00 1.00 AP1 +ATOM 373 HA TYR A 23 44.364 33.408 40.894 0.00 1.00 AP1 +ATOM 374 CB TYR A 23 45.604 33.780 39.047 0.00 1.00 AP1 +ATOM 375 HB1 TYR A 23 45.782 34.691 38.436 0.00 1.00 AP1 +ATOM 376 HB2 TYR A 23 45.060 33.044 38.418 0.00 1.00 AP1 +ATOM 377 CG TYR A 23 46.911 33.154 39.531 0.00 1.00 AP1 +ATOM 378 CD1 TYR A 23 48.161 33.870 39.510 0.00 1.00 AP1 +ATOM 379 HD1 TYR A 23 48.232 34.914 39.242 0.00 1.00 AP1 +ATOM 380 CE1 TYR A 23 49.338 33.236 39.964 0.00 1.00 AP1 +ATOM 381 HE1 TYR A 23 50.287 33.744 39.874 0.00 1.00 AP1 +ATOM 382 CZ TYR A 23 49.238 31.952 40.478 0.00 1.00 AP1 +ATOM 383 OH TYR A 23 50.365 31.266 40.766 0.00 1.00 AP1 +ATOM 384 HH TYR A 23 51.015 31.918 40.493 0.00 1.00 AP1 +ATOM 385 CD2 TYR A 23 46.859 31.851 39.991 0.00 1.00 AP1 +ATOM 386 HD2 TYR A 23 45.993 31.213 39.884 0.00 1.00 AP1 +ATOM 387 CE2 TYR A 23 48.011 31.229 40.372 0.00 1.00 AP1 +ATOM 388 HE2 TYR A 23 47.994 30.224 40.766 0.00 1.00 AP1 +ATOM 389 C TYR A 23 45.288 35.241 41.152 0.00 1.00 AP1 +ATOM 390 O TYR A 23 45.629 36.343 40.699 0.00 1.00 AP1 +ATOM 391 N ASN A 24 45.420 34.876 42.466 0.00 1.00 AP1 +ATOM 392 HN ASN A 24 45.051 33.984 42.716 0.00 1.00 AP1 +ATOM 393 CA ASN A 24 46.133 35.651 43.514 0.00 1.00 AP1 +ATOM 394 HA ASN A 24 46.281 36.675 43.206 0.00 1.00 AP1 +ATOM 395 CB ASN A 24 45.429 35.700 44.844 0.00 1.00 AP1 +ATOM 396 HB1 ASN A 24 44.483 36.282 44.871 0.00 1.00 AP1 +ATOM 397 HB2 ASN A 24 45.139 34.685 45.192 0.00 1.00 AP1 +ATOM 398 CG ASN A 24 46.249 36.418 45.949 0.00 1.00 AP1 +ATOM 399 OD1 ASN A 24 47.172 37.098 45.562 0.00 1.00 AP1 +ATOM 400 ND2 ASN A 24 45.793 36.284 47.212 0.00 1.00 AP1 +ATOM 401 HD21 ASN A 24 46.309 36.778 47.911 0.00 1.00 AP1 +ATOM 402 HD22 ASN A 24 44.965 35.739 47.344 0.00 1.00 AP1 +ATOM 403 C ASN A 24 47.580 35.062 43.628 0.00 1.00 AP1 +ATOM 404 O ASN A 24 47.779 33.991 44.199 0.00 1.00 AP1 +ATOM 405 N ALA A 25 48.474 35.760 42.957 0.00 1.00 AP1 +ATOM 406 HN ALA A 25 48.205 36.431 42.271 0.00 1.00 AP1 +ATOM 407 CA ALA A 25 49.834 35.439 42.842 0.00 1.00 AP1 +ATOM 408 HA ALA A 25 49.777 34.444 42.426 0.00 1.00 AP1 +ATOM 409 CB ALA A 25 50.460 36.440 41.897 0.00 1.00 AP1 +ATOM 410 HB1 ALA A 25 50.403 37.484 42.274 0.00 1.00 AP1 +ATOM 411 HB2 ALA A 25 50.027 36.389 40.875 0.00 1.00 AP1 +ATOM 412 HB3 ALA A 25 51.524 36.147 41.772 0.00 1.00 AP1 +ATOM 413 C ALA A 25 50.560 35.275 44.208 0.00 1.00 AP1 +ATOM 414 O ALA A 25 51.305 34.313 44.394 0.00 1.00 AP1 +ATOM 415 N LYS A 26 50.224 36.149 45.153 0.00 1.00 AP1 +ATOM 416 HN LYS A 26 49.659 36.920 44.870 0.00 1.00 AP1 +ATOM 417 CA LYS A 26 50.709 36.077 46.517 0.00 1.00 AP1 +ATOM 418 HA LYS A 26 51.781 35.963 46.448 0.00 1.00 AP1 +ATOM 419 CB LYS A 26 50.240 37.268 47.343 0.00 1.00 AP1 +ATOM 420 HB1 LYS A 26 50.490 38.151 46.716 0.00 1.00 AP1 +ATOM 421 HB2 LYS A 26 49.130 37.256 47.322 0.00 1.00 AP1 +ATOM 422 CG LYS A 26 50.793 37.230 48.828 0.00 1.00 AP1 +ATOM 423 HG1 LYS A 26 51.900 37.218 48.736 0.00 1.00 AP1 +ATOM 424 HG2 LYS A 26 50.692 36.267 49.374 0.00 1.00 AP1 +ATOM 425 CD LYS A 26 50.379 38.473 49.755 0.00 1.00 AP1 +ATOM 426 HD1 LYS A 26 49.276 38.462 49.884 0.00 1.00 AP1 +ATOM 427 HD2 LYS A 26 50.884 38.249 50.719 0.00 1.00 AP1 +ATOM 428 CE LYS A 26 50.745 39.889 49.300 0.00 1.00 AP1 +ATOM 429 HE1 LYS A 26 50.587 40.610 50.131 0.00 1.00 AP1 +ATOM 430 HE2 LYS A 26 50.393 40.266 48.316 0.00 1.00 AP1 +ATOM 431 NZ LYS A 26 52.208 39.957 49.116 0.00 1.00 AP1 +ATOM 432 HZ1 LYS A 26 52.574 39.773 50.072 0.00 1.00 AP1 +ATOM 433 HZ2 LYS A 26 52.556 39.267 48.419 0.00 1.00 AP1 +ATOM 434 HZ3 LYS A 26 52.430 40.939 48.856 0.00 1.00 AP1 +ATOM 435 C LYS A 26 50.423 34.725 47.198 0.00 1.00 AP1 +ATOM 436 O LYS A 26 51.202 34.102 47.914 0.00 1.00 AP1 +ATOM 437 N ALA A 27 49.184 34.203 46.991 0.00 1.00 AP1 +ATOM 438 HN ALA A 27 48.537 34.727 46.443 0.00 1.00 AP1 +ATOM 439 CA ALA A 27 48.693 32.943 47.623 0.00 1.00 AP1 +ATOM 440 HA ALA A 27 48.921 32.836 48.673 0.00 1.00 AP1 +ATOM 441 CB ALA A 27 47.137 32.940 47.547 0.00 1.00 AP1 +ATOM 442 HB1 ALA A 27 46.781 32.993 46.496 0.00 1.00 AP1 +ATOM 443 HB2 ALA A 27 46.653 32.126 48.128 0.00 1.00 AP1 +ATOM 444 HB3 ALA A 27 46.745 33.832 48.081 0.00 1.00 AP1 +ATOM 445 C ALA A 27 49.174 31.796 46.762 0.00 1.00 AP1 +ATOM 446 O ALA A 27 49.491 30.725 47.283 0.00 1.00 AP1 +ATOM 447 N GLY A 28 49.293 32.048 45.421 0.00 1.00 AP1 +ATOM 448 HN GLY A 28 49.013 32.941 45.075 0.00 1.00 AP1 +ATOM 449 CA GLY A 28 49.708 31.037 44.450 0.00 1.00 AP1 +ATOM 450 HA1 GLY A 28 49.960 31.486 43.500 0.00 1.00 AP1 +ATOM 451 HA2 GLY A 28 50.516 30.460 44.875 0.00 1.00 AP1 +ATOM 452 C GLY A 28 48.538 30.170 44.177 0.00 1.00 AP1 +ATOM 453 O GLY A 28 48.708 28.994 43.907 0.00 1.00 AP1 +ATOM 454 N LEU A 29 47.294 30.743 44.246 0.00 1.00 AP1 +ATOM 455 HN LEU A 29 47.260 31.731 44.368 0.00 1.00 AP1 +ATOM 456 CA LEU A 29 46.067 29.983 44.209 0.00 1.00 AP1 +ATOM 457 HA LEU A 29 46.159 29.194 43.476 0.00 1.00 AP1 +ATOM 458 CB LEU A 29 45.482 29.556 45.633 0.00 1.00 AP1 +ATOM 459 HB1 LEU A 29 45.402 30.452 46.285 0.00 1.00 AP1 +ATOM 460 HB2 LEU A 29 44.447 29.168 45.527 0.00 1.00 AP1 +ATOM 461 CG LEU A 29 46.267 28.506 46.364 0.00 1.00 AP1 +ATOM 462 HG LEU A 29 47.255 29.008 46.433 0.00 1.00 AP1 +ATOM 463 CD1 LEU A 29 45.771 28.260 47.773 0.00 1.00 AP1 +ATOM 464 HD11 LEU A 29 44.665 28.159 47.748 0.00 1.00 AP1 +ATOM 465 HD12 LEU A 29 46.187 27.325 48.206 0.00 1.00 AP1 +ATOM 466 HD13 LEU A 29 46.056 29.143 48.383 0.00 1.00 AP1 +ATOM 467 CD2 LEU A 29 46.456 27.199 45.562 0.00 1.00 AP1 +ATOM 468 HD21 LEU A 29 46.768 27.433 44.522 0.00 1.00 AP1 +ATOM 469 HD22 LEU A 29 45.471 26.690 45.491 0.00 1.00 AP1 +ATOM 470 HD23 LEU A 29 47.139 26.420 45.962 0.00 1.00 AP1 +ATOM 471 C LEU A 29 44.985 30.938 43.480 0.00 1.00 AP1 +ATOM 472 O LEU A 29 45.174 32.167 43.380 0.00 1.00 AP1 +ATOM 473 N CYS A 30 43.877 30.386 42.982 0.00 1.00 AP1 +ATOM 474 HN CYS A 30 43.741 29.399 42.954 0.00 1.00 AP1 +ATOM 475 CA CYS A 30 42.752 31.047 42.387 0.00 1.00 AP1 +ATOM 476 HA CYS A 30 43.025 32.050 42.092 0.00 1.00 AP1 +ATOM 477 CB CYS A 30 42.176 30.257 41.114 0.00 1.00 AP1 +ATOM 478 HB1 CYS A 30 41.863 29.229 41.395 0.00 1.00 AP1 +ATOM 479 HB2 CYS A 30 41.254 30.664 40.647 0.00 1.00 AP1 +ATOM 480 SG CYS A 30 43.388 30.327 39.714 0.00 1.00 AP1 +ATOM 481 C CYS A 30 41.661 31.263 43.413 0.00 1.00 AP1 +ATOM 482 O CYS A 30 41.274 30.379 44.194 0.00 1.00 AP1 +ATOM 483 N GLN A 31 41.051 32.505 43.547 0.00 1.00 AP1 +ATOM 484 HN GLN A 31 41.403 33.271 43.014 0.00 1.00 AP1 +ATOM 485 CA GLN A 31 40.207 32.866 44.647 0.00 1.00 AP1 +ATOM 486 HA GLN A 31 39.539 32.074 44.949 0.00 1.00 AP1 +ATOM 487 CB GLN A 31 41.023 33.420 45.876 0.00 1.00 AP1 +ATOM 488 HB1 GLN A 31 41.474 32.616 46.496 0.00 1.00 AP1 +ATOM 489 HB2 GLN A 31 40.218 33.934 46.444 0.00 1.00 AP1 +ATOM 490 CG GLN A 31 42.045 34.507 45.492 0.00 1.00 AP1 +ATOM 491 HG1 GLN A 31 41.617 35.252 44.787 0.00 1.00 AP1 +ATOM 492 HG2 GLN A 31 42.983 34.014 45.157 0.00 1.00 AP1 +ATOM 493 CD GLN A 31 42.521 35.233 46.758 0.00 1.00 AP1 +ATOM 494 OE1 GLN A 31 43.435 34.856 47.484 0.00 1.00 AP1 +ATOM 495 NE2 GLN A 31 41.842 36.397 47.041 0.00 1.00 AP1 +ATOM 496 HE21 GLN A 31 41.983 36.757 47.964 0.00 1.00 AP1 +ATOM 497 HE22 GLN A 31 41.463 36.878 46.251 0.00 1.00 AP1 +ATOM 498 C GLN A 31 39.207 33.900 44.271 0.00 1.00 AP1 +ATOM 499 O GLN A 31 39.395 34.528 43.230 0.00 1.00 AP1 +ATOM 500 N THR A 32 38.124 34.088 45.000 0.00 1.00 AP1 +ATOM 501 HN THR A 32 38.010 33.619 45.873 0.00 1.00 AP1 +ATOM 502 CA THR A 32 37.021 34.884 44.544 0.00 1.00 AP1 +ATOM 503 HA THR A 32 37.055 34.753 43.473 0.00 1.00 AP1 +ATOM 504 CB THR A 32 35.629 34.437 45.125 0.00 1.00 AP1 +ATOM 505 HB THR A 32 34.851 35.110 44.705 0.00 1.00 AP1 +ATOM 506 OG1 THR A 32 35.528 34.367 46.599 0.00 1.00 AP1 +ATOM 507 HG1 THR A 32 34.603 34.201 46.794 0.00 1.00 AP1 +ATOM 508 CG2 THR A 32 35.193 33.044 44.552 0.00 1.00 AP1 +ATOM 509 HG21 THR A 32 35.415 32.986 43.465 0.00 1.00 AP1 +ATOM 510 HG22 THR A 32 34.121 32.894 44.802 0.00 1.00 AP1 +ATOM 511 HG23 THR A 32 35.758 32.240 45.071 0.00 1.00 AP1 +ATOM 512 C THR A 32 37.252 36.332 44.852 0.00 1.00 AP1 +ATOM 513 O THR A 32 38.081 36.751 45.665 0.00 1.00 AP1 +ATOM 514 N PHE A 33 36.349 37.131 44.126 0.00 1.00 AP1 +ATOM 515 HN PHE A 33 35.763 36.728 43.428 0.00 1.00 AP1 +ATOM 516 CA PHE A 33 36.258 38.605 44.229 0.00 1.00 AP1 +ATOM 517 HA PHE A 33 36.312 38.738 45.299 0.00 1.00 AP1 +ATOM 518 CB PHE A 33 37.452 39.394 43.455 0.00 1.00 AP1 +ATOM 519 HB1 PHE A 33 38.317 38.696 43.479 0.00 1.00 AP1 +ATOM 520 HB2 PHE A 33 37.663 40.270 44.104 0.00 1.00 AP1 +ATOM 521 CG PHE A 33 37.270 39.794 41.962 0.00 1.00 AP1 +ATOM 522 CD1 PHE A 33 36.795 41.105 41.816 0.00 1.00 AP1 +ATOM 523 HD1 PHE A 33 36.606 41.758 42.654 0.00 1.00 AP1 +ATOM 524 CE1 PHE A 33 36.612 41.598 40.554 0.00 1.00 AP1 +ATOM 525 HE1 PHE A 33 36.237 42.593 40.370 0.00 1.00 AP1 +ATOM 526 CZ PHE A 33 36.762 40.754 39.407 0.00 1.00 AP1 +ATOM 527 HZ PHE A 33 36.526 41.186 38.446 0.00 1.00 AP1 +ATOM 528 CD2 PHE A 33 37.353 38.888 40.863 0.00 1.00 AP1 +ATOM 529 HD2 PHE A 33 37.632 37.850 40.967 0.00 1.00 AP1 +ATOM 530 CE2 PHE A 33 37.069 39.374 39.528 0.00 1.00 AP1 +ATOM 531 HE2 PHE A 33 37.155 38.705 38.684 0.00 1.00 AP1 +ATOM 532 C PHE A 33 34.880 38.921 43.690 0.00 1.00 AP1 +ATOM 533 O PHE A 33 34.296 37.972 43.123 0.00 1.00 AP1 +ATOM 534 N VAL A 34 34.318 40.128 43.962 0.00 1.00 AP1 +ATOM 535 HN VAL A 34 34.858 40.859 44.373 0.00 1.00 AP1 +ATOM 536 CA VAL A 34 32.983 40.468 43.512 0.00 1.00 AP1 +ATOM 537 HA VAL A 34 32.540 39.533 43.202 0.00 1.00 AP1 +ATOM 538 CB VAL A 34 31.970 40.889 44.605 0.00 1.00 AP1 +ATOM 539 HB VAL A 34 32.419 41.809 45.035 0.00 1.00 AP1 +ATOM 540 CG1 VAL A 34 30.555 41.041 43.970 0.00 1.00 AP1 +ATOM 541 HG11 VAL A 34 29.728 41.220 44.690 0.00 1.00 AP1 +ATOM 542 HG12 VAL A 34 30.468 41.937 43.320 0.00 1.00 AP1 +ATOM 543 HG13 VAL A 34 30.294 40.113 43.417 0.00 1.00 AP1 +ATOM 544 CG2 VAL A 34 31.866 39.926 45.861 0.00 1.00 AP1 +ATOM 545 HG21 VAL A 34 32.831 39.681 46.354 0.00 1.00 AP1 +ATOM 546 HG22 VAL A 34 31.478 38.946 45.509 0.00 1.00 AP1 +ATOM 547 HG23 VAL A 34 31.189 40.327 46.645 0.00 1.00 AP1 +ATOM 548 C VAL A 34 32.981 41.510 42.429 0.00 1.00 AP1 +ATOM 549 O VAL A 34 33.151 42.721 42.610 0.00 1.00 AP1 +ATOM 550 N TYR A 35 32.702 41.028 41.214 0.00 1.00 AP1 +ATOM 551 HN TYR A 35 32.375 40.088 41.158 0.00 1.00 AP1 +ATOM 552 CA TYR A 35 32.734 41.685 39.884 0.00 1.00 AP1 +ATOM 553 HA TYR A 35 33.618 42.270 39.675 0.00 1.00 AP1 +ATOM 554 CB TYR A 35 32.883 40.561 38.827 0.00 1.00 AP1 +ATOM 555 HB1 TYR A 35 33.913 40.144 38.825 0.00 1.00 AP1 +ATOM 556 HB2 TYR A 35 32.194 39.727 39.080 0.00 1.00 AP1 +ATOM 557 CG TYR A 35 32.496 40.891 37.377 0.00 1.00 AP1 +ATOM 558 CD1 TYR A 35 33.237 41.847 36.604 0.00 1.00 AP1 +ATOM 559 HD1 TYR A 35 33.947 42.509 37.078 0.00 1.00 AP1 +ATOM 560 CE1 TYR A 35 33.120 42.003 35.241 0.00 1.00 AP1 +ATOM 561 HE1 TYR A 35 33.699 42.671 34.621 0.00 1.00 AP1 +ATOM 562 CZ TYR A 35 32.195 41.212 34.577 0.00 1.00 AP1 +ATOM 563 OH TYR A 35 32.095 41.406 33.129 0.00 1.00 AP1 +ATOM 564 HH TYR A 35 31.579 40.723 32.694 0.00 1.00 AP1 +ATOM 565 CD2 TYR A 35 31.790 39.960 36.599 0.00 1.00 AP1 +ATOM 566 HD2 TYR A 35 31.375 39.107 37.115 0.00 1.00 AP1 +ATOM 567 CE2 TYR A 35 31.571 40.168 35.247 0.00 1.00 AP1 +ATOM 568 HE2 TYR A 35 30.790 39.602 34.762 0.00 1.00 AP1 +ATOM 569 C TYR A 35 31.520 42.557 39.721 0.00 1.00 AP1 +ATOM 570 O TYR A 35 30.467 42.248 40.239 0.00 1.00 AP1 +ATOM 571 N GLY A 36 31.651 43.658 38.975 0.00 1.00 AP1 +ATOM 572 HN GLY A 36 32.505 43.933 38.539 0.00 1.00 AP1 +ATOM 573 CA GLY A 36 30.554 44.585 38.734 0.00 1.00 AP1 +ATOM 574 HA1 GLY A 36 29.907 44.705 39.590 0.00 1.00 AP1 +ATOM 575 HA2 GLY A 36 31.071 45.488 38.442 0.00 1.00 AP1 +ATOM 576 C GLY A 36 29.719 44.217 37.541 0.00 1.00 AP1 +ATOM 577 O GLY A 36 28.703 44.970 37.343 0.00 1.00 AP1 +ATOM 578 N GLY A 37 30.134 43.233 36.677 0.00 1.00 AP1 +ATOM 579 HN GLY A 37 30.970 42.721 36.855 0.00 1.00 AP1 +ATOM 580 CA GLY A 37 29.155 42.847 35.606 0.00 1.00 AP1 +ATOM 581 HA1 GLY A 37 28.117 43.062 35.812 0.00 1.00 AP1 +ATOM 582 HA2 GLY A 37 29.211 41.772 35.513 0.00 1.00 AP1 +ATOM 583 C GLY A 37 29.412 43.524 34.271 0.00 1.00 AP1 +ATOM 584 O GLY A 37 28.761 43.201 33.301 0.00 1.00 AP1 +ATOM 585 N CYS A 38 30.373 44.438 34.076 0.00 1.00 AP1 +ATOM 586 HN CYS A 38 31.039 44.690 34.773 0.00 1.00 AP1 +ATOM 587 CA CYS A 38 30.834 44.938 32.771 0.00 1.00 AP1 +ATOM 588 HA CYS A 38 30.795 44.203 31.981 0.00 1.00 AP1 +ATOM 589 CB CYS A 38 30.197 46.234 32.268 0.00 1.00 AP1 +ATOM 590 HB1 CYS A 38 30.526 46.482 31.237 0.00 1.00 AP1 +ATOM 591 HB2 CYS A 38 29.135 45.971 32.075 0.00 1.00 AP1 +ATOM 592 SG CYS A 38 30.301 47.754 33.294 0.00 1.00 AP1 +ATOM 593 C CYS A 38 32.299 45.222 32.914 0.00 1.00 AP1 +ATOM 594 O CYS A 38 32.822 45.344 33.983 0.00 1.00 AP1 +ATOM 595 N ARG A 39 33.009 45.332 31.822 0.00 1.00 AP1 +ATOM 596 HN ARG A 39 32.562 45.135 30.953 0.00 1.00 AP1 +ATOM 597 CA ARG A 39 34.440 45.567 31.720 0.00 1.00 AP1 +ATOM 598 HA ARG A 39 34.657 45.664 30.666 0.00 1.00 AP1 +ATOM 599 CB ARG A 39 34.897 46.995 32.266 0.00 1.00 AP1 +ATOM 600 HB1 ARG A 39 34.324 47.045 33.217 0.00 1.00 AP1 +ATOM 601 HB2 ARG A 39 36.006 46.940 32.306 0.00 1.00 AP1 +ATOM 602 CG ARG A 39 34.468 48.293 31.464 0.00 1.00 AP1 +ATOM 603 HG1 ARG A 39 33.647 48.885 31.923 0.00 1.00 AP1 +ATOM 604 HG2 ARG A 39 34.068 48.002 30.469 0.00 1.00 AP1 +ATOM 605 CD ARG A 39 35.658 49.174 31.287 0.00 1.00 AP1 +ATOM 606 HD1 ARG A 39 35.375 50.243 31.181 0.00 1.00 AP1 +ATOM 607 HD2 ARG A 39 36.298 49.153 32.195 0.00 1.00 AP1 +ATOM 608 NE ARG A 39 36.470 48.716 30.111 0.00 1.00 AP1 +ATOM 609 HE ARG A 39 35.955 48.121 29.494 0.00 1.00 AP1 +ATOM 610 CZ ARG A 39 37.704 49.104 29.859 0.00 1.00 AP1 +ATOM 611 NH1 ARG A 39 38.370 50.043 30.471 0.00 1.00 AP1 +ATOM 612 HH11 ARG A 39 39.343 50.048 30.241 0.00 1.00 AP1 +ATOM 613 HH12 ARG A 39 37.982 50.453 31.296 0.00 1.00 AP1 +ATOM 614 NH2 ARG A 39 38.410 48.539 28.933 0.00 1.00 AP1 +ATOM 615 HH21 ARG A 39 37.936 47.750 28.543 0.00 1.00 AP1 +ATOM 616 HH22 ARG A 39 39.354 48.827 28.772 0.00 1.00 AP1 +ATOM 617 C ARG A 39 35.309 44.424 32.169 0.00 1.00 AP1 +ATOM 618 O ARG A 39 36.367 44.771 32.755 0.00 1.00 AP1 +ATOM 619 N ALA A 40 35.046 43.175 31.840 0.00 1.00 AP1 +ATOM 620 HN ALA A 40 34.160 42.907 31.468 0.00 1.00 AP1 +ATOM 621 CA ALA A 40 35.917 42.073 32.239 0.00 1.00 AP1 +ATOM 622 HA ALA A 40 35.964 42.062 33.318 0.00 1.00 AP1 +ATOM 623 CB ALA A 40 35.278 40.750 31.715 0.00 1.00 AP1 +ATOM 624 HB1 ALA A 40 34.188 40.748 31.930 0.00 1.00 AP1 +ATOM 625 HB2 ALA A 40 35.856 39.883 32.101 0.00 1.00 AP1 +ATOM 626 HB3 ALA A 40 35.358 40.567 30.622 0.00 1.00 AP1 +ATOM 627 C ALA A 40 37.390 42.184 31.660 0.00 1.00 AP1 +ATOM 628 O ALA A 40 37.593 42.472 30.501 0.00 1.00 AP1 +ATOM 629 N LYS A 41 38.424 41.980 32.489 0.00 1.00 AP1 +ATOM 630 HN LYS A 41 38.289 41.873 33.471 0.00 1.00 AP1 +ATOM 631 CA LYS A 41 39.769 41.816 31.983 0.00 1.00 AP1 +ATOM 632 HA LYS A 41 39.851 42.376 31.063 0.00 1.00 AP1 +ATOM 633 CB LYS A 41 40.815 42.472 32.887 0.00 1.00 AP1 +ATOM 634 HB1 LYS A 41 41.736 42.356 32.278 0.00 1.00 AP1 +ATOM 635 HB2 LYS A 41 40.919 41.962 33.869 0.00 1.00 AP1 +ATOM 636 CG LYS A 41 40.693 44.025 32.998 0.00 1.00 AP1 +ATOM 637 HG1 LYS A 41 39.647 44.231 33.308 0.00 1.00 AP1 +ATOM 638 HG2 LYS A 41 40.823 44.334 31.939 0.00 1.00 AP1 +ATOM 639 CD LYS A 41 41.776 44.754 33.808 0.00 1.00 AP1 +ATOM 640 HD1 LYS A 41 41.746 44.483 34.884 0.00 1.00 AP1 +ATOM 641 HD2 LYS A 41 41.587 45.834 33.627 0.00 1.00 AP1 +ATOM 642 CE LYS A 41 43.233 44.420 33.509 0.00 1.00 AP1 +ATOM 643 HE1 LYS A 41 43.374 44.410 32.407 0.00 1.00 AP1 +ATOM 644 HE2 LYS A 41 43.507 43.400 33.853 0.00 1.00 AP1 +ATOM 645 NZ LYS A 41 44.130 45.435 34.169 0.00 1.00 AP1 +ATOM 646 HZ1 LYS A 41 44.023 45.470 35.203 0.00 1.00 AP1 +ATOM 647 HZ2 LYS A 41 43.873 46.408 33.906 0.00 1.00 AP1 +ATOM 648 HZ3 LYS A 41 45.109 45.157 33.954 0.00 1.00 AP1 +ATOM 649 C LYS A 41 40.073 40.273 31.924 0.00 1.00 AP1 +ATOM 650 O LYS A 41 39.174 39.417 31.926 0.00 1.00 AP1 +ATOM 651 N ARG A 42 41.374 39.944 31.637 0.00 1.00 AP1 +ATOM 652 HN ARG A 42 42.137 40.562 31.463 0.00 1.00 AP1 +ATOM 653 CA ARG A 42 41.767 38.606 31.334 0.00 1.00 AP1 +ATOM 654 HA ARG A 42 40.956 38.168 30.771 0.00 1.00 AP1 +ATOM 655 CB ARG A 42 42.924 38.536 30.284 0.00 1.00 AP1 +ATOM 656 HB1 ARG A 42 43.625 39.380 30.457 0.00 1.00 AP1 +ATOM 657 HB2 ARG A 42 43.398 37.533 30.345 0.00 1.00 AP1 +ATOM 658 CG ARG A 42 42.351 38.708 28.833 0.00 1.00 AP1 +ATOM 659 HG1 ARG A 42 42.298 39.795 28.607 0.00 1.00 AP1 +ATOM 660 HG2 ARG A 42 41.340 38.247 28.835 0.00 1.00 AP1 +ATOM 661 CD ARG A 42 43.262 38.116 27.630 0.00 1.00 AP1 +ATOM 662 HD1 ARG A 42 44.298 38.514 27.574 0.00 1.00 AP1 +ATOM 663 HD2 ARG A 42 42.767 38.355 26.664 0.00 1.00 AP1 +ATOM 664 NE ARG A 42 43.318 36.608 27.814 0.00 1.00 AP1 +ATOM 665 HE ARG A 42 42.843 36.138 28.558 0.00 1.00 AP1 +ATOM 666 CZ ARG A 42 44.117 35.825 27.105 0.00 1.00 AP1 +ATOM 667 NH1 ARG A 42 44.995 36.149 26.172 0.00 1.00 AP1 +ATOM 668 HH11 ARG A 42 45.610 35.440 25.826 0.00 1.00 AP1 +ATOM 669 HH12 ARG A 42 44.878 37.004 25.668 0.00 1.00 AP1 +ATOM 670 NH2 ARG A 42 44.195 34.538 27.495 0.00 1.00 AP1 +ATOM 671 HH21 ARG A 42 44.720 33.886 26.949 0.00 1.00 AP1 +ATOM 672 HH22 ARG A 42 43.581 34.323 28.255 0.00 1.00 AP1 +ATOM 673 C ARG A 42 42.143 37.811 32.528 0.00 1.00 AP1 +ATOM 674 O ARG A 42 42.046 36.588 32.566 0.00 1.00 AP1 +ATOM 675 N ASN A 43 42.338 38.485 33.664 0.00 1.00 AP1 +ATOM 676 HN ASN A 43 42.589 39.445 33.569 0.00 1.00 AP1 +ATOM 677 CA ASN A 43 42.387 37.784 34.933 0.00 1.00 AP1 +ATOM 678 HA ASN A 43 42.535 36.726 34.771 0.00 1.00 AP1 +ATOM 679 CB ASN A 43 43.537 38.375 35.791 0.00 1.00 AP1 +ATOM 680 HB1 ASN A 43 44.505 38.281 35.255 0.00 1.00 AP1 +ATOM 681 HB2 ASN A 43 43.426 39.410 36.179 0.00 1.00 AP1 +ATOM 682 CG ASN A 43 43.714 37.514 37.088 0.00 1.00 AP1 +ATOM 683 OD1 ASN A 43 43.115 36.471 37.257 0.00 1.00 AP1 +ATOM 684 ND2 ASN A 43 44.573 37.966 38.113 0.00 1.00 AP1 +ATOM 685 HD21 ASN A 43 45.167 38.739 37.892 0.00 1.00 AP1 +ATOM 686 HD22 ASN A 43 44.852 37.372 38.868 0.00 1.00 AP1 +ATOM 687 C ASN A 43 41.051 37.941 35.678 0.00 1.00 AP1 +ATOM 688 O ASN A 43 40.919 38.773 36.583 0.00 1.00 AP1 +ATOM 689 N ASN A 44 39.981 37.362 35.113 0.00 1.00 AP1 +ATOM 690 HN ASN A 44 40.194 36.826 34.299 0.00 1.00 AP1 +ATOM 691 CA ASN A 44 38.626 37.290 35.569 0.00 1.00 AP1 +ATOM 692 HA ASN A 44 38.662 37.164 36.641 0.00 1.00 AP1 +ATOM 693 CB ASN A 44 37.885 38.561 35.240 0.00 1.00 AP1 +ATOM 694 HB1 ASN A 44 38.042 38.760 34.159 0.00 1.00 AP1 +ATOM 695 HB2 ASN A 44 38.507 39.441 35.511 0.00 1.00 AP1 +ATOM 696 CG ASN A 44 36.429 38.789 35.590 0.00 1.00 AP1 +ATOM 697 OD1 ASN A 44 35.735 37.844 36.061 0.00 1.00 AP1 +ATOM 698 ND2 ASN A 44 35.896 40.010 35.458 0.00 1.00 AP1 +ATOM 699 HD21 ASN A 44 36.529 40.768 35.297 0.00 1.00 AP1 +ATOM 700 HD22 ASN A 44 34.923 40.103 35.668 0.00 1.00 AP1 +ATOM 701 C ASN A 44 38.044 36.012 34.943 0.00 1.00 AP1 +ATOM 702 O ASN A 44 37.886 35.845 33.739 0.00 1.00 AP1 +ATOM 703 N PHE A 45 37.754 35.008 35.842 0.00 1.00 AP1 +ATOM 704 HN PHE A 45 37.786 35.188 36.822 0.00 1.00 AP1 +ATOM 705 CA PHE A 45 37.423 33.639 35.447 0.00 1.00 AP1 +ATOM 706 HA PHE A 45 37.286 33.601 34.376 0.00 1.00 AP1 +ATOM 707 CB PHE A 45 38.521 32.496 35.770 0.00 1.00 AP1 +ATOM 708 HB1 PHE A 45 38.769 32.291 36.834 0.00 1.00 AP1 +ATOM 709 HB2 PHE A 45 38.180 31.512 35.384 0.00 1.00 AP1 +ATOM 710 CG PHE A 45 39.780 32.856 35.105 0.00 1.00 AP1 +ATOM 711 CD1 PHE A 45 40.747 33.548 35.811 0.00 1.00 AP1 +ATOM 712 HD1 PHE A 45 40.568 33.815 36.842 0.00 1.00 AP1 +ATOM 713 CE1 PHE A 45 41.994 33.774 35.225 0.00 1.00 AP1 +ATOM 714 HE1 PHE A 45 42.628 34.347 35.885 0.00 1.00 AP1 +ATOM 715 CZ PHE A 45 42.213 33.416 33.925 0.00 1.00 AP1 +ATOM 716 HZ PHE A 45 43.144 33.662 33.435 0.00 1.00 AP1 +ATOM 717 CD2 PHE A 45 39.995 32.492 33.734 0.00 1.00 AP1 +ATOM 718 HD2 PHE A 45 39.300 31.792 33.294 0.00 1.00 AP1 +ATOM 719 CE2 PHE A 45 41.181 32.817 33.159 0.00 1.00 AP1 +ATOM 720 HE2 PHE A 45 41.400 32.383 32.194 0.00 1.00 AP1 +ATOM 721 C PHE A 45 36.155 33.094 36.091 0.00 1.00 AP1 +ATOM 722 O PHE A 45 35.802 33.549 37.189 0.00 1.00 AP1 +ATOM 723 N LYS A 46 35.385 32.245 35.403 0.00 1.00 AP1 +ATOM 724 HN LYS A 46 35.655 31.963 34.485 0.00 1.00 AP1 +ATOM 725 CA LYS A 46 34.039 31.766 35.802 0.00 1.00 AP1 +ATOM 726 HA LYS A 46 33.722 32.504 36.524 0.00 1.00 AP1 +ATOM 727 CB LYS A 46 33.036 31.714 34.555 0.00 1.00 AP1 +ATOM 728 HB1 LYS A 46 32.051 31.274 34.820 0.00 1.00 AP1 +ATOM 729 HB2 LYS A 46 33.590 31.016 33.892 0.00 1.00 AP1 +ATOM 730 CG LYS A 46 32.821 33.098 33.953 0.00 1.00 AP1 +ATOM 731 HG1 LYS A 46 32.845 33.879 34.742 0.00 1.00 AP1 +ATOM 732 HG2 LYS A 46 33.692 33.291 33.291 0.00 1.00 AP1 +ATOM 733 CD LYS A 46 31.523 33.458 33.185 0.00 1.00 AP1 +ATOM 734 HD1 LYS A 46 30.761 33.805 33.916 0.00 1.00 AP1 +ATOM 735 HD2 LYS A 46 31.984 34.264 32.576 0.00 1.00 AP1 +ATOM 736 CE LYS A 46 30.867 32.374 32.289 0.00 1.00 AP1 +ATOM 737 HE1 LYS A 46 31.557 31.705 31.732 0.00 1.00 AP1 +ATOM 738 HE2 LYS A 46 30.173 31.763 32.905 0.00 1.00 AP1 +ATOM 739 NZ LYS A 46 30.057 32.855 31.205 0.00 1.00 AP1 +ATOM 740 HZ1 LYS A 46 29.460 32.138 30.746 0.00 1.00 AP1 +ATOM 741 HZ2 LYS A 46 30.557 33.456 30.520 0.00 1.00 AP1 +ATOM 742 HZ3 LYS A 46 29.269 33.470 31.493 0.00 1.00 AP1 +ATOM 743 C LYS A 46 34.110 30.443 36.599 0.00 1.00 AP1 +ATOM 744 O LYS A 46 33.165 29.918 37.137 0.00 1.00 AP1 +ATOM 745 N SER A 47 35.345 29.941 36.717 0.00 1.00 AP1 +ATOM 746 HN SER A 47 36.079 30.199 36.094 0.00 1.00 AP1 +ATOM 747 CA SER A 47 35.622 28.856 37.635 0.00 1.00 AP1 +ATOM 748 HA SER A 47 35.032 28.987 38.530 0.00 1.00 AP1 +ATOM 749 CB SER A 47 35.355 27.436 37.045 0.00 1.00 AP1 +ATOM 750 HB1 SER A 47 34.325 27.434 36.628 0.00 1.00 AP1 +ATOM 751 HB2 SER A 47 35.283 26.608 37.782 0.00 1.00 AP1 +ATOM 752 OG SER A 47 36.357 27.080 36.028 0.00 1.00 AP1 +ATOM 753 HG1 SER A 47 35.967 27.372 35.201 0.00 1.00 AP1 +ATOM 754 C SER A 47 36.989 28.892 38.226 0.00 1.00 AP1 +ATOM 755 O SER A 47 37.841 29.643 37.682 0.00 1.00 AP1 +ATOM 756 N ALA A 48 37.391 28.008 39.145 0.00 1.00 AP1 +ATOM 757 HN ALA A 48 36.797 27.303 39.527 0.00 1.00 AP1 +ATOM 758 CA ALA A 48 38.806 27.876 39.588 0.00 1.00 AP1 +ATOM 759 HA ALA A 48 39.416 28.753 39.430 0.00 1.00 AP1 +ATOM 760 CB ALA A 48 38.870 27.504 41.090 0.00 1.00 AP1 +ATOM 761 HB1 ALA A 48 39.895 27.283 41.460 0.00 1.00 AP1 +ATOM 762 HB2 ALA A 48 38.290 26.567 41.226 0.00 1.00 AP1 +ATOM 763 HB3 ALA A 48 38.388 28.224 41.785 0.00 1.00 AP1 +ATOM 764 C ALA A 48 39.604 26.836 38.839 0.00 1.00 AP1 +ATOM 765 O ALA A 48 40.864 26.893 38.823 0.00 1.00 AP1 +ATOM 766 N GLU A 49 38.988 25.927 38.048 0.00 1.00 AP1 +ATOM 767 HN GLU A 49 38.013 25.824 38.231 0.00 1.00 AP1 +ATOM 768 CA GLU A 49 39.586 25.155 37.000 0.00 1.00 AP1 +ATOM 769 HA GLU A 49 40.388 24.522 37.351 0.00 1.00 AP1 +ATOM 770 CB GLU A 49 38.456 24.208 36.409 0.00 1.00 AP1 +ATOM 771 HB1 GLU A 49 38.530 23.844 35.362 0.00 1.00 AP1 +ATOM 772 HB2 GLU A 49 37.483 24.729 36.536 0.00 1.00 AP1 +ATOM 773 CG GLU A 49 38.341 22.869 37.262 0.00 1.00 AP1 +ATOM 774 HG1 GLU A 49 39.198 22.192 37.059 0.00 1.00 AP1 +ATOM 775 HG2 GLU A 49 38.758 23.115 38.262 0.00 1.00 AP1 +ATOM 776 CD GLU A 49 37.001 22.203 37.332 0.00 1.00 AP1 +ATOM 777 OE1 GLU A 49 36.884 20.983 36.963 0.00 1.00 AP1 +ATOM 778 OE2 GLU A 49 36.029 22.886 37.772 0.00 1.00 AP1 +ATOM 779 C GLU A 49 40.031 26.046 35.817 0.00 1.00 AP1 +ATOM 780 O GLU A 49 41.129 25.898 35.332 0.00 1.00 AP1 +ATOM 781 N ASP A 50 39.089 26.937 35.326 0.00 1.00 AP1 +ATOM 782 HN ASP A 50 38.204 27.014 35.777 0.00 1.00 AP1 +ATOM 783 CA ASP A 50 39.450 27.750 34.122 0.00 1.00 AP1 +ATOM 784 HA ASP A 50 39.772 27.106 33.316 0.00 1.00 AP1 +ATOM 785 CB ASP A 50 38.312 28.747 33.701 0.00 1.00 AP1 +ATOM 786 HB1 ASP A 50 38.161 29.426 34.566 0.00 1.00 AP1 +ATOM 787 HB2 ASP A 50 38.750 29.275 32.827 0.00 1.00 AP1 +ATOM 788 CG ASP A 50 37.022 28.081 33.303 0.00 1.00 AP1 +ATOM 789 OD1 ASP A 50 36.008 28.749 33.577 0.00 1.00 AP1 +ATOM 790 OD2 ASP A 50 36.947 26.949 32.679 0.00 1.00 AP1 +ATOM 791 C ASP A 50 40.680 28.578 34.465 0.00 1.00 AP1 +ATOM 792 O ASP A 50 41.684 28.599 33.775 0.00 1.00 AP1 +ATOM 793 N CYS A 51 40.713 29.145 35.685 0.00 1.00 AP1 +ATOM 794 HN CYS A 51 39.878 29.062 36.224 0.00 1.00 AP1 +ATOM 795 CA CYS A 51 41.774 29.937 36.289 0.00 1.00 AP1 +ATOM 796 HA CYS A 51 41.965 30.693 35.542 0.00 1.00 AP1 +ATOM 797 CB CYS A 51 41.277 30.491 37.554 0.00 1.00 AP1 +ATOM 798 HB1 CYS A 51 41.162 29.598 38.204 0.00 1.00 AP1 +ATOM 799 HB2 CYS A 51 40.321 31.056 37.546 0.00 1.00 AP1 +ATOM 800 SG CYS A 51 42.475 31.597 38.383 0.00 1.00 AP1 +ATOM 801 C CYS A 51 43.104 29.182 36.334 0.00 1.00 AP1 +ATOM 802 O CYS A 51 44.106 29.759 35.901 0.00 1.00 AP1 +ATOM 803 N MET A 52 43.146 27.960 36.902 0.00 1.00 AP1 +ATOM 804 HN MET A 52 42.365 27.493 37.311 0.00 1.00 AP1 +ATOM 805 CA MET A 52 44.317 27.112 37.099 0.00 1.00 AP1 +ATOM 806 HA MET A 52 45.077 27.755 37.519 0.00 1.00 AP1 +ATOM 807 CB MET A 52 44.038 26.040 38.152 0.00 1.00 AP1 +ATOM 808 HB1 MET A 52 43.127 25.483 37.844 0.00 1.00 AP1 +ATOM 809 HB2 MET A 52 44.930 25.378 38.133 0.00 1.00 AP1 +ATOM 810 CG MET A 52 43.977 26.670 39.570 0.00 1.00 AP1 +ATOM 811 HG1 MET A 52 43.753 25.827 40.257 0.00 1.00 AP1 +ATOM 812 HG2 MET A 52 43.142 27.399 39.647 0.00 1.00 AP1 +ATOM 813 SD MET A 52 45.627 27.383 40.187 0.00 1.00 AP1 +ATOM 814 CE MET A 52 46.657 25.936 40.341 0.00 1.00 AP1 +ATOM 815 HE1 MET A 52 46.623 25.221 39.490 0.00 1.00 AP1 +ATOM 816 HE2 MET A 52 47.657 26.360 40.573 0.00 1.00 AP1 +ATOM 817 HE3 MET A 52 46.367 25.382 41.259 0.00 1.00 AP1 +ATOM 818 C MET A 52 44.981 26.622 35.806 0.00 1.00 AP1 +ATOM 819 O MET A 52 46.207 26.622 35.627 0.00 1.00 AP1 +ATOM 820 N ARG A 53 44.177 26.262 34.785 0.00 1.00 AP1 +ATOM 821 HN ARG A 53 43.186 26.267 34.897 0.00 1.00 AP1 +ATOM 822 CA ARG A 53 44.685 26.015 33.414 0.00 1.00 AP1 +ATOM 823 HA ARG A 53 45.440 25.242 33.418 0.00 1.00 AP1 +ATOM 824 CB ARG A 53 43.515 25.697 32.417 0.00 1.00 AP1 +ATOM 825 HB1 ARG A 53 42.634 26.373 32.463 0.00 1.00 AP1 +ATOM 826 HB2 ARG A 53 43.980 25.738 31.408 0.00 1.00 AP1 +ATOM 827 CG ARG A 53 42.838 24.324 32.622 0.00 1.00 AP1 +ATOM 828 HG1 ARG A 53 43.607 23.522 32.655 0.00 1.00 AP1 +ATOM 829 HG2 ARG A 53 42.354 24.269 33.620 0.00 1.00 AP1 +ATOM 830 CD ARG A 53 41.921 23.906 31.444 0.00 1.00 AP1 +ATOM 831 HD1 ARG A 53 42.694 23.907 30.646 0.00 1.00 AP1 +ATOM 832 HD2 ARG A 53 41.546 22.878 31.636 0.00 1.00 AP1 +ATOM 833 NE ARG A 53 40.901 24.877 31.145 0.00 1.00 AP1 +ATOM 834 HE ARG A 53 40.989 25.532 30.394 0.00 1.00 AP1 +ATOM 835 CZ ARG A 53 39.785 24.998 31.785 0.00 1.00 AP1 +ATOM 836 NH1 ARG A 53 39.402 24.177 32.805 0.00 1.00 AP1 +ATOM 837 HH11 ARG A 53 40.090 23.749 33.392 0.00 1.00 AP1 +ATOM 838 HH12 ARG A 53 38.416 24.245 32.955 0.00 1.00 AP1 +ATOM 839 NH2 ARG A 53 38.992 25.927 31.309 0.00 1.00 AP1 +ATOM 840 HH21 ARG A 53 39.232 26.642 30.653 0.00 1.00 AP1 +ATOM 841 HH22 ARG A 53 38.139 26.096 31.804 0.00 1.00 AP1 +ATOM 842 C ARG A 53 45.365 27.233 32.765 0.00 1.00 AP1 +ATOM 843 O ARG A 53 46.420 27.113 32.210 0.00 1.00 AP1 +ATOM 844 N THR A 54 44.622 28.400 32.876 0.00 1.00 AP1 +ATOM 845 HN THR A 54 43.864 28.508 33.514 0.00 1.00 AP1 +ATOM 846 CA THR A 54 44.917 29.622 32.192 0.00 1.00 AP1 +ATOM 847 HA THR A 54 45.154 29.426 31.157 0.00 1.00 AP1 +ATOM 848 CB THR A 54 43.666 30.562 32.114 0.00 1.00 AP1 +ATOM 849 HB THR A 54 43.382 31.008 33.091 0.00 1.00 AP1 +ATOM 850 OG1 THR A 54 42.598 29.850 31.464 0.00 1.00 AP1 +ATOM 851 HG1 THR A 54 42.289 29.246 32.143 0.00 1.00 AP1 +ATOM 852 CG2 THR A 54 43.946 31.657 31.077 0.00 1.00 AP1 +ATOM 853 HG21 THR A 54 43.030 32.197 30.753 0.00 1.00 AP1 +ATOM 854 HG22 THR A 54 44.810 32.298 31.356 0.00 1.00 AP1 +ATOM 855 HG23 THR A 54 44.362 31.113 30.202 0.00 1.00 AP1 +ATOM 856 C THR A 54 46.047 30.373 32.737 0.00 1.00 AP1 +ATOM 857 O THR A 54 46.863 30.915 32.014 0.00 1.00 AP1 +ATOM 858 N CYS A 55 46.201 30.452 34.064 0.00 1.00 AP1 +ATOM 859 HN CYS A 55 45.480 30.072 34.638 0.00 1.00 AP1 +ATOM 860 CA CYS A 55 47.237 31.163 34.752 0.00 1.00 AP1 +ATOM 861 HA CYS A 55 47.755 31.838 34.086 0.00 1.00 AP1 +ATOM 862 CB CYS A 55 46.624 32.035 35.982 0.00 1.00 AP1 +ATOM 863 HB1 CYS A 55 47.370 32.521 36.646 0.00 1.00 AP1 +ATOM 864 HB2 CYS A 55 46.052 31.306 36.595 0.00 1.00 AP1 +ATOM 865 SG CYS A 55 45.546 33.398 35.517 0.00 1.00 AP1 +ATOM 866 C CYS A 55 48.218 30.220 35.367 0.00 1.00 AP1 +ATOM 867 O CYS A 55 48.999 30.584 36.249 0.00 1.00 AP1 +ATOM 868 N GLY A 56 48.239 29.003 34.890 0.00 1.00 AP1 +ATOM 869 HN GLY A 56 47.457 28.778 34.314 0.00 1.00 AP1 +ATOM 870 CA GLY A 56 49.171 27.950 35.209 0.00 1.00 AP1 +ATOM 871 HA1 GLY A 56 49.203 27.740 36.268 0.00 1.00 AP1 +ATOM 872 HA2 GLY A 56 48.766 27.126 34.641 0.00 1.00 AP1 +ATOM 873 C GLY A 56 50.566 28.037 34.663 0.00 1.00 AP1 +ATOM 874 O GLY A 56 51.549 27.516 35.218 0.00 1.00 AP1 +ATOM 875 N GLY A 57 50.751 28.727 33.540 0.00 1.00 AP1 +ATOM 876 HN GLY A 57 50.016 29.229 33.092 0.00 1.00 AP1 +ATOM 877 CA GLY A 57 52.046 28.928 32.847 0.00 1.00 AP1 +ATOM 878 HA1 GLY A 57 51.982 29.509 31.939 0.00 1.00 AP1 +ATOM 879 HA2 GLY A 57 52.340 27.905 32.662 0.00 1.00 AP1 +ATOM 880 C GLY A 57 53.139 29.610 33.670 0.00 1.00 AP1 +ATOM 881 O GLY A 57 52.804 30.321 34.587 0.00 1.00 AP1 +ATOM 882 N ALA A 58 54.403 29.394 33.382 0.00 1.00 AP1 +ATOM 883 HN ALA A 58 54.622 28.964 32.509 0.00 1.00 AP1 +ATOM 884 CA ALA A 58 55.544 29.763 34.267 0.00 1.00 AP1 +ATOM 885 HA ALA A 58 55.414 29.440 35.289 0.00 1.00 AP1 +ATOM 886 CB ALA A 58 56.790 28.974 33.719 0.00 1.00 AP1 +ATOM 887 HB1 ALA A 58 57.070 29.356 32.714 0.00 1.00 AP1 +ATOM 888 HB2 ALA A 58 57.631 29.058 34.440 0.00 1.00 AP1 +ATOM 889 HB3 ALA A 58 56.620 27.883 33.595 0.00 1.00 AP1 +ATOM 890 C ALA A 58 55.815 31.321 34.370 0.00 1.00 AP1 +ATOM 891 OT1 ALA A 58 55.565 32.048 33.393 0.00 1.00 AP1 +ATOM 892 OT2 ALA A 58 56.290 31.806 35.462 0.00 1.00 AP1 +ATOM 893 OH2 TIP3W 1 24.378 25.857 29.740 0.00 0.00 WT1 +ATOM 894 H1 TIP3W 1 24.361 25.221 30.455 0.00 0.00 WT1 +ATOM 895 H2 TIP3W 1 24.124 26.684 30.147 0.00 0.00 WT1 +ATOM 896 OH2 TIP3W 2 7.601 33.534 12.357 0.00 0.00 WT1 +ATOM 897 H1 TIP3W 2 6.858 33.734 11.787 0.00 0.00 WT1 +ATOM 898 H2 TIP3W 2 7.203 33.278 13.189 0.00 0.00 WT1 +ATOM 899 OH2 TIP3W 3 40.641 49.982 46.409 0.00 0.00 WT1 +ATOM 900 H1 TIP3W 3 40.039 50.673 46.684 0.00 0.00 WT1 +ATOM 901 H2 TIP3W 3 40.190 49.168 46.633 0.00 0.00 WT1 +ATOM 902 OH2 TIP3W 4 25.250 27.070 52.860 0.00 0.00 WT1 +ATOM 903 H1 TIP3W 4 25.107 26.287 52.327 0.00 0.00 WT1 +ATOM 904 H2 TIP3W 4 25.923 26.812 53.490 0.00 0.00 WT1 +ATOM 905 OH2 TIP3W 5 10.165 50.171 13.906 0.00 0.00 WT1 +ATOM 906 H1 TIP3W 5 9.912 50.955 14.394 0.00 0.00 WT1 +ATOM 907 H2 TIP3W 5 11.016 49.926 14.271 0.00 0.00 WT1 +ATOM 908 OH2 TIP3W 6 68.331 8.654 15.131 0.00 0.00 WT1 +ATOM 909 H1 TIP3W 6 68.285 9.405 14.539 0.00 0.00 WT1 +ATOM 910 H2 TIP3W 6 68.905 8.941 15.840 0.00 0.00 WT1 +ATOM 911 OH2 TIP3W 7 65.497 60.065 1.330 0.00 0.00 WT1 +ATOM 912 H1 TIP3W 7 65.259 60.082 2.258 0.00 0.00 WT1 +ATOM 913 H2 TIP3W 7 64.701 60.339 0.874 0.00 0.00 WT1 +ATOM 914 OH2 TIP3W 8 66.321 8.273 51.278 0.00 0.00 WT1 +ATOM 915 H1 TIP3W 8 66.689 7.601 51.851 0.00 0.00 WT1 +ATOM 916 H2 TIP3W 8 66.767 8.144 50.440 0.00 0.00 WT1 +ATOM 917 OH2 TIP3W 9 9.282 24.604 49.957 0.00 0.00 WT1 +ATOM 918 H1 TIP3W 9 9.034 24.228 49.112 0.00 0.00 WT1 +ATOM 919 H2 TIP3W 9 8.522 24.451 50.519 0.00 0.00 WT1 +ATOM 920 OH2 TIP3W 10 2.602 32.320 50.765 0.00 0.00 WT1 +ATOM 921 H1 TIP3W 10 3.413 32.403 50.262 0.00 0.00 WT1 +ATOM 922 H2 TIP3W 10 2.868 32.461 51.674 0.00 0.00 WT1 +ATOM 923 OH2 TIP3W 11 3.542 15.231 46.403 0.00 0.00 WT1 +ATOM 924 H1 TIP3W 11 3.879 16.039 46.790 0.00 0.00 WT1 +ATOM 925 H2 TIP3W 11 3.514 14.610 47.131 0.00 0.00 WT1 +ATOM 926 OH2 TIP3W 12 62.540 69.737 20.344 0.00 0.00 WT1 +ATOM 927 H1 TIP3W 12 63.230 69.959 20.969 0.00 0.00 WT1 +ATOM 928 H2 TIP3W 12 62.237 70.581 20.011 0.00 0.00 WT1 +ATOM 929 OH2 TIP3W 13 17.388 18.733 68.274 0.00 0.00 WT1 +ATOM 930 H1 TIP3W 13 17.274 19.345 69.001 0.00 0.00 WT1 +ATOM 931 H2 TIP3W 13 16.674 18.104 68.376 0.00 0.00 WT1 +ATOM 932 OH2 TIP3W 14 7.470 36.282 43.849 0.00 0.00 WT1 +ATOM 933 H1 TIP3W 14 6.954 35.536 44.155 0.00 0.00 WT1 +ATOM 934 H2 TIP3W 14 6.874 37.028 43.911 0.00 0.00 WT1 +ATOM 935 OH2 TIP3W 15 2.588 32.526 42.025 0.00 0.00 WT1 +ATOM 936 H1 TIP3W 15 2.230 33.014 42.767 0.00 0.00 WT1 +ATOM 937 H2 TIP3W 15 2.359 31.614 42.205 0.00 0.00 WT1 +ATOM 938 OH2 TIP3W 16 8.292 38.730 65.075 0.00 0.00 WT1 +ATOM 939 H1 TIP3W 16 8.172 37.938 65.598 0.00 0.00 WT1 +ATOM 940 H2 TIP3W 16 9.096 38.572 64.581 0.00 0.00 WT1 +ATOM 941 OH2 TIP3W 17 53.552 45.567 35.289 0.00 0.00 WT1 +ATOM 942 H1 TIP3W 17 52.635 45.434 35.052 0.00 0.00 WT1 +ATOM 943 H2 TIP3W 17 53.690 46.510 35.198 0.00 0.00 WT1 +ATOM 944 OH2 TIP3W 18 4.537 30.712 17.927 0.00 0.00 WT1 +ATOM 945 H1 TIP3W 18 4.791 30.154 18.661 0.00 0.00 WT1 +ATOM 946 H2 TIP3W 18 5.255 31.340 17.843 0.00 0.00 WT1 +ATOM 947 OH2 TIP3W 19 42.694 29.755 8.125 0.00 0.00 WT1 +ATOM 948 H1 TIP3W 19 42.092 29.428 8.794 0.00 0.00 WT1 +ATOM 949 H2 TIP3W 19 43.563 29.525 8.452 0.00 0.00 WT1 +ATOM 950 OH2 TIP3W 20 47.730 62.942 26.992 0.00 0.00 WT1 +ATOM 951 H1 TIP3W 20 46.925 62.626 27.402 0.00 0.00 WT1 +ATOM 952 H2 TIP3W 20 48.196 63.394 27.695 0.00 0.00 WT1 +ATOM 953 OH2 TIP3W 21 24.813 17.213 55.974 0.00 0.00 WT1 +ATOM 954 H1 TIP3W 21 25.059 18.051 56.366 0.00 0.00 WT1 +ATOM 955 H2 TIP3W 21 25.455 16.591 56.315 0.00 0.00 WT1 +ATOM 956 OH2 TIP3W 22 34.584 7.944 19.389 0.00 0.00 WT1 +ATOM 957 H1 TIP3W 22 35.359 7.396 19.268 0.00 0.00 WT1 +ATOM 958 H2 TIP3W 22 34.115 7.883 18.557 0.00 0.00 WT1 +ATOM 959 OH2 TIP3W 23 51.652 26.503 0.609 0.00 0.00 WT1 +ATOM 960 H1 TIP3W 23 51.619 25.636 0.204 0.00 0.00 WT1 +ATOM 961 H2 TIP3W 23 50.749 26.819 0.570 0.00 0.00 WT1 +ATOM 962 OH2 TIP3W 24 61.560 64.942 10.078 0.00 0.00 WT1 +ATOM 963 H1 TIP3W 24 61.604 64.244 10.732 0.00 0.00 WT1 +ATOM 964 H2 TIP3W 24 60.728 64.798 9.628 0.00 0.00 WT1 +ATOM 965 OH2 TIP3W 25 13.759 14.852 55.446 0.00 0.00 WT1 +ATOM 966 H1 TIP3W 25 13.185 14.752 54.687 0.00 0.00 WT1 +ATOM 967 H2 TIP3W 25 14.334 15.583 55.218 0.00 0.00 WT1 +ATOM 968 OH2 TIP3W 26 58.174 3.221 31.194 0.00 0.00 WT1 +ATOM 969 H1 TIP3W 26 57.491 3.528 31.789 0.00 0.00 WT1 +ATOM 970 H2 TIP3W 26 58.936 3.760 31.404 0.00 0.00 WT1 +ATOM 971 OH2 TIP3W 27 38.117 2.729 56.683 0.00 0.00 WT1 +ATOM 972 H1 TIP3W 27 38.984 3.089 56.867 0.00 0.00 WT1 +ATOM 973 H2 TIP3W 27 37.820 2.376 57.522 0.00 0.00 WT1 +ATOM 974 OH2 TIP3W 28 13.787 15.217 3.193 0.00 0.00 WT1 +ATOM 975 H1 TIP3W 28 13.222 15.937 3.474 0.00 0.00 WT1 +ATOM 976 H2 TIP3W 28 14.293 15.578 2.465 0.00 0.00 WT1 +ATOM 977 OH2 TIP3W 29 22.750 32.175 39.940 0.00 0.00 WT1 +ATOM 978 H1 TIP3W 29 23.577 31.951 39.513 0.00 0.00 WT1 +ATOM 979 H2 TIP3W 29 22.872 33.074 40.245 0.00 0.00 WT1 +ATOM 980 OH2 TIP3W 30 15.545 26.631 44.958 0.00 0.00 WT1 +ATOM 981 H1 TIP3W 30 15.144 26.568 45.825 0.00 0.00 WT1 +ATOM 982 H2 TIP3W 30 16.397 27.036 45.117 0.00 0.00 WT1 +ATOM 983 OH2 TIP3W 31 50.363 1.069 5.319 0.00 0.00 WT1 +ATOM 984 H1 TIP3W 31 50.503 0.128 5.423 0.00 0.00 WT1 +ATOM 985 H2 TIP3W 31 51.245 1.442 5.304 0.00 0.00 WT1 +ATOM 986 OH2 TIP3W 32 4.306 34.429 68.474 0.00 0.00 WT1 +ATOM 987 H1 TIP3W 32 4.199 33.534 68.798 0.00 0.00 WT1 +ATOM 988 H2 TIP3W 32 4.005 34.982 69.195 0.00 0.00 WT1 +ATOM 989 OH2 TIP3W 33 66.968 32.899 9.137 0.00 0.00 WT1 +ATOM 990 H1 TIP3W 33 66.676 31.997 9.264 0.00 0.00 WT1 +ATOM 991 H2 TIP3W 33 67.134 32.967 8.196 0.00 0.00 WT1 +ATOM 992 OH2 TIP3W 34 4.366 39.794 14.298 0.00 0.00 WT1 +ATOM 993 H1 TIP3W 34 4.608 39.439 15.153 0.00 0.00 WT1 +ATOM 994 H2 TIP3W 34 4.126 39.026 13.779 0.00 0.00 WT1 +ATOM 995 OH2 TIP3W 35 10.138 8.200 46.965 0.00 0.00 WT1 +ATOM 996 H1 TIP3W 35 9.536 7.457 46.909 0.00 0.00 WT1 +ATOM 997 H2 TIP3W 35 9.594 8.926 47.272 0.00 0.00 WT1 +ATOM 998 OH2 TIP3W 38 33.886 17.476 39.276 0.00 0.00 WT1 +ATOM 999 H1 TIP3W 38 33.601 16.771 38.696 0.00 0.00 WT1 +ATOM 1000 H2 TIP3W 38 33.081 17.785 39.693 0.00 0.00 WT1 +ATOM 1001 OH2 TIP3W 39 19.538 64.893 37.561 0.00 0.00 WT1 +ATOM 1002 H1 TIP3W 39 18.998 65.080 36.793 0.00 0.00 WT1 +ATOM 1003 H2 TIP3W 39 20.305 64.440 37.212 0.00 0.00 WT1 +ATOM 1004 OH2 TIP3W 40 35.734 26.520 59.114 0.00 0.00 WT1 +ATOM 1005 H1 TIP3W 40 36.504 26.351 59.656 0.00 0.00 WT1 +ATOM 1006 H2 TIP3W 40 35.704 27.473 59.029 0.00 0.00 WT1 +ATOM 1007 OH2 TIP3W 41 22.535 11.035 19.965 0.00 0.00 WT1 +ATOM 1008 H1 TIP3W 41 22.177 10.287 20.444 0.00 0.00 WT1 +ATOM 1009 H2 TIP3W 41 21.866 11.715 20.049 0.00 0.00 WT1 +ATOM 1010 OH2 TIP3W 42 35.816 60.812 11.897 0.00 0.00 WT1 +ATOM 1011 H1 TIP3W 42 35.050 60.661 12.451 0.00 0.00 WT1 +ATOM 1012 H2 TIP3W 42 36.178 59.939 11.746 0.00 0.00 WT1 +ATOM 1013 OH2 TIP3W 43 68.998 20.993 31.760 0.00 0.00 WT1 +ATOM 1014 H1 TIP3W 43 68.237 21.149 32.320 0.00 0.00 WT1 +ATOM 1015 H2 TIP3W 43 69.733 20.921 32.369 0.00 0.00 WT1 +ATOM 1016 OH2 TIP3W 44 56.081 26.875 20.599 0.00 0.00 WT1 +ATOM 1017 H1 TIP3W 44 55.373 26.585 21.175 0.00 0.00 WT1 +ATOM 1018 H2 TIP3W 44 56.752 27.208 21.194 0.00 0.00 WT1 +ATOM 1019 OH2 TIP3W 45 69.621 59.586 44.948 0.00 0.00 WT1 +ATOM 1020 H1 TIP3W 45 70.400 59.876 44.473 0.00 0.00 WT1 +ATOM 1021 H2 TIP3W 45 69.192 60.396 45.225 0.00 0.00 WT1 +ATOM 1022 OH2 TIP3W 46 10.142 51.266 25.599 0.00 0.00 WT1 +ATOM 1023 H1 TIP3W 46 11.082 51.375 25.453 0.00 0.00 WT1 +ATOM 1024 H2 TIP3W 46 9.764 51.246 24.719 0.00 0.00 WT1 +ATOM 1025 OH2 TIP3W 47 54.792 35.836 50.524 0.00 0.00 WT1 +ATOM 1026 H1 TIP3W 47 55.160 35.248 51.184 0.00 0.00 WT1 +ATOM 1027 H2 TIP3W 47 54.627 35.273 49.767 0.00 0.00 WT1 +ATOM 1028 OH2 TIP3W 48 8.268 44.385 39.651 0.00 0.00 WT1 +ATOM 1029 H1 TIP3W 48 8.459 44.559 40.572 0.00 0.00 WT1 +ATOM 1030 H2 TIP3W 48 7.463 44.873 39.476 0.00 0.00 WT1 +ATOM 1031 OH2 TIP3W 49 63.957 34.533 55.299 0.00 0.00 WT1 +ATOM 1032 H1 TIP3W 49 63.643 33.637 55.417 0.00 0.00 WT1 +ATOM 1033 H2 TIP3W 49 63.229 35.083 55.589 0.00 0.00 WT1 +ATOM 1034 OH2 TIP3W 50 34.148 11.981 37.835 0.00 0.00 WT1 +ATOM 1035 H1 TIP3W 50 34.577 12.719 37.401 0.00 0.00 WT1 +ATOM 1036 H2 TIP3W 50 33.296 12.324 38.105 0.00 0.00 WT1 +ATOM 1037 OH2 TIP3W 51 69.372 23.445 58.065 0.00 0.00 WT1 +ATOM 1038 H1 TIP3W 51 68.606 24.001 58.212 0.00 0.00 WT1 +ATOM 1039 H2 TIP3W 51 70.076 24.059 57.856 0.00 0.00 WT1 +ATOM 1040 OH2 TIP3W 52 56.352 65.820 2.616 0.00 0.00 WT1 +ATOM 1041 H1 TIP3W 52 56.037 64.932 2.787 0.00 0.00 WT1 +ATOM 1042 H2 TIP3W 52 57.001 65.714 1.920 0.00 0.00 WT1 +ATOM 1043 OH2 TIP3W 53 27.583 13.261 20.496 0.00 0.00 WT1 +ATOM 1044 H1 TIP3W 53 27.142 13.239 19.647 0.00 0.00 WT1 +ATOM 1045 H2 TIP3W 53 28.476 12.971 20.310 0.00 0.00 WT1 +ATOM 1046 OH2 TIP3W 54 7.360 37.170 17.943 0.00 0.00 WT1 +ATOM 1047 H1 TIP3W 54 8.292 36.956 17.987 0.00 0.00 WT1 +ATOM 1048 H2 TIP3W 54 7.337 38.081 17.648 0.00 0.00 WT1 +ATOM 1049 OH2 TIP3W 55 11.648 66.746 27.902 0.00 0.00 WT1 +ATOM 1050 H1 TIP3W 55 10.714 66.592 27.765 0.00 0.00 WT1 +ATOM 1051 H2 TIP3W 55 11.945 67.157 27.090 0.00 0.00 WT1 +ATOM 1052 OH2 TIP3W 56 41.770 43.117 48.644 0.00 0.00 WT1 +ATOM 1053 H1 TIP3W 56 40.884 42.891 48.927 0.00 0.00 WT1 +ATOM 1054 H2 TIP3W 56 41.695 43.241 47.698 0.00 0.00 WT1 +ATOM 1055 OH2 TIP3W 57 41.509 61.962 55.391 0.00 0.00 WT1 +ATOM 1056 H1 TIP3W 57 41.745 61.577 54.546 0.00 0.00 WT1 +ATOM 1057 H2 TIP3W 57 41.940 61.404 56.038 0.00 0.00 WT1 +ATOM 1058 OH2 TIP3W 58 58.822 33.931 18.094 0.00 0.00 WT1 +ATOM 1059 H1 TIP3W 58 59.254 34.459 17.423 0.00 0.00 WT1 +ATOM 1060 H2 TIP3W 58 58.059 33.558 17.652 0.00 0.00 WT1 +ATOM 1061 OH2 TIP3W 59 23.760 29.462 46.949 0.00 0.00 WT1 +ATOM 1062 H1 TIP3W 59 24.656 29.484 46.614 0.00 0.00 WT1 +ATOM 1063 H2 TIP3W 59 23.211 29.428 46.165 0.00 0.00 WT1 +ATOM 1064 OH2 TIP3W 60 39.728 30.335 17.597 0.00 0.00 WT1 +ATOM 1065 H1 TIP3W 60 38.877 30.770 17.565 0.00 0.00 WT1 +ATOM 1066 H2 TIP3W 60 39.605 29.609 18.209 0.00 0.00 WT1 +ATOM 1067 OH2 TIP3W 61 55.683 27.658 5.192 0.00 0.00 WT1 +ATOM 1068 H1 TIP3W 61 55.954 26.821 5.571 0.00 0.00 WT1 +ATOM 1069 H2 TIP3W 61 56.503 28.127 5.036 0.00 0.00 WT1 +ATOM 1070 OH2 TIP3W 62 17.882 12.836 48.709 0.00 0.00 WT1 +ATOM 1071 H1 TIP3W 62 18.450 13.579 48.508 0.00 0.00 WT1 +ATOM 1072 H2 TIP3W 62 18.219 12.492 49.535 0.00 0.00 WT1 +ATOM 1073 OH2 TIP3W 63 23.869 58.954 48.459 0.00 0.00 WT1 +ATOM 1074 H1 TIP3W 63 24.664 58.631 48.882 0.00 0.00 WT1 +ATOM 1075 H2 TIP3W 63 23.529 59.617 49.060 0.00 0.00 WT1 +ATOM 1076 OH2 TIP3W 64 44.541 9.852 59.874 0.00 0.00 WT1 +ATOM 1077 H1 TIP3W 64 45.382 10.292 59.749 0.00 0.00 WT1 +ATOM 1078 H2 TIP3W 64 44.283 10.077 60.767 0.00 0.00 WT1 +ATOM 1079 OH2 TIP3W 65 29.096 44.095 64.921 0.00 0.00 WT1 +ATOM 1080 H1 TIP3W 65 29.691 44.841 64.841 0.00 0.00 WT1 +ATOM 1081 H2 TIP3W 65 29.116 43.871 65.852 0.00 0.00 WT1 +ATOM 1082 OH2 TIP3W 66 10.217 61.132 29.186 0.00 0.00 WT1 +ATOM 1083 H1 TIP3W 66 11.000 60.973 28.659 0.00 0.00 WT1 +ATOM 1084 H2 TIP3W 66 10.553 61.440 30.028 0.00 0.00 WT1 +ATOM 1085 OH2 TIP3W 67 8.675 9.670 45.069 0.00 0.00 WT1 +ATOM 1086 H1 TIP3W 67 9.071 9.471 44.221 0.00 0.00 WT1 +ATOM 1087 H2 TIP3W 67 8.179 8.883 45.293 0.00 0.00 WT1 +ATOM 1088 OH2 TIP3W 68 33.845 30.063 49.383 0.00 0.00 WT1 +ATOM 1089 H1 TIP3W 68 33.777 30.885 48.896 0.00 0.00 WT1 +ATOM 1090 H2 TIP3W 68 33.593 29.389 48.752 0.00 0.00 WT1 +ATOM 1091 OH2 TIP3W 69 43.778 49.708 56.666 0.00 0.00 WT1 +ATOM 1092 H1 TIP3W 69 43.655 50.634 56.874 0.00 0.00 WT1 +ATOM 1093 H2 TIP3W 69 42.937 49.429 56.305 0.00 0.00 WT1 +ATOM 1094 OH2 TIP3W 70 14.147 18.621 29.496 0.00 0.00 WT1 +ATOM 1095 H1 TIP3W 70 13.304 18.337 29.141 0.00 0.00 WT1 +ATOM 1096 H2 TIP3W 70 14.740 18.609 28.745 0.00 0.00 WT1 +ATOM 1097 OH2 TIP3W 71 26.915 66.410 62.708 0.00 0.00 WT1 +ATOM 1098 H1 TIP3W 71 26.992 65.641 62.143 0.00 0.00 WT1 +ATOM 1099 H2 TIP3W 71 27.529 66.245 63.423 0.00 0.00 WT1 +ATOM 1100 OH2 TIP3W 72 70.429 51.291 13.552 0.00 0.00 WT1 +ATOM 1101 H1 TIP3W 72 69.702 51.674 13.061 0.00 0.00 WT1 +ATOM 1102 H2 TIP3W 72 70.995 50.907 12.882 0.00 0.00 WT1 +ATOM 1103 OH2 TIP3W 73 31.993 44.864 11.467 0.00 0.00 WT1 +ATOM 1104 H1 TIP3W 73 32.392 44.539 10.660 0.00 0.00 WT1 +ATOM 1105 H2 TIP3W 73 32.611 45.516 11.796 0.00 0.00 WT1 +ATOM 1106 OH2 TIP3W 74 8.444 47.954 40.864 0.00 0.00 WT1 +ATOM 1107 H1 TIP3W 74 8.453 48.444 40.042 0.00 0.00 WT1 +ATOM 1108 H2 TIP3W 74 7.933 47.169 40.670 0.00 0.00 WT1 +ATOM 1109 OH2 TIP3W 75 64.712 50.006 53.465 0.00 0.00 WT1 +ATOM 1110 H1 TIP3W 75 64.690 50.904 53.795 0.00 0.00 WT1 +ATOM 1111 H2 TIP3W 75 63.975 49.574 53.897 0.00 0.00 WT1 +ATOM 1112 OH2 TIP3W 76 65.544 40.979 20.493 0.00 0.00 WT1 +ATOM 1113 H1 TIP3W 76 64.797 41.291 21.003 0.00 0.00 WT1 +ATOM 1114 H2 TIP3W 76 65.570 41.554 19.728 0.00 0.00 WT1 +ATOM 1115 OH2 TIP3W 77 40.886 17.825 31.389 0.00 0.00 WT1 +ATOM 1116 H1 TIP3W 77 41.431 17.432 30.708 0.00 0.00 WT1 +ATOM 1117 H2 TIP3W 77 40.256 18.364 30.911 0.00 0.00 WT1 +ATOM 1118 OH2 TIP3W 78 4.439 35.267 65.407 0.00 0.00 WT1 +ATOM 1119 H1 TIP3W 78 5.078 35.879 65.041 0.00 0.00 WT1 +ATOM 1120 H2 TIP3W 78 4.650 35.229 66.340 0.00 0.00 WT1 +ATOM 1121 OH2 TIP3W 79 35.705 12.972 41.672 0.00 0.00 WT1 +ATOM 1122 H1 TIP3W 79 35.082 12.735 42.359 0.00 0.00 WT1 +ATOM 1123 H2 TIP3W 79 36.499 13.223 42.143 0.00 0.00 WT1 +ATOM 1124 OH2 TIP3W 80 66.720 49.463 7.376 0.00 0.00 WT1 +ATOM 1125 H1 TIP3W 80 66.967 48.556 7.554 0.00 0.00 WT1 +ATOM 1126 H2 TIP3W 80 67.554 49.922 7.272 0.00 0.00 WT1 +ATOM 1127 OH2 TIP3W 81 29.562 53.123 53.047 0.00 0.00 WT1 +ATOM 1128 H1 TIP3W 81 28.973 52.600 52.504 0.00 0.00 WT1 +ATOM 1129 H2 TIP3W 81 29.032 53.375 53.803 0.00 0.00 WT1 +ATOM 1130 OH2 TIP3W 82 8.538 40.755 59.263 0.00 0.00 WT1 +ATOM 1131 H1 TIP3W 82 9.469 40.952 59.369 0.00 0.00 WT1 +ATOM 1132 H2 TIP3W 82 8.229 40.572 60.150 0.00 0.00 WT1 +ATOM 1133 OH2 TIP3W 83 38.960 1.357 20.212 0.00 0.00 WT1 +ATOM 1134 H1 TIP3W 83 38.236 1.009 19.690 0.00 0.00 WT1 +ATOM 1135 H2 TIP3W 83 39.745 0.989 19.807 0.00 0.00 WT1 +ATOM 1136 OH2 TIP3W 84 38.025 46.265 16.071 0.00 0.00 WT1 +ATOM 1137 H1 TIP3W 84 38.705 46.658 16.618 0.00 0.00 WT1 +ATOM 1138 H2 TIP3W 84 37.370 46.956 15.969 0.00 0.00 WT1 +ATOM 1139 OH2 TIP3W 85 23.498 22.109 51.376 0.00 0.00 WT1 +ATOM 1140 H1 TIP3W 85 23.962 22.760 51.903 0.00 0.00 WT1 +ATOM 1141 H2 TIP3W 85 23.126 21.502 52.016 0.00 0.00 WT1 +ATOM 1142 OH2 TIP3W 86 28.306 57.663 21.383 0.00 0.00 WT1 +ATOM 1143 H1 TIP3W 86 28.273 56.779 21.751 0.00 0.00 WT1 +ATOM 1144 H2 TIP3W 86 27.580 57.691 20.760 0.00 0.00 WT1 +ATOM 1145 OH2 TIP3W 87 24.334 18.668 18.046 0.00 0.00 WT1 +ATOM 1146 H1 TIP3W 87 25.159 18.432 18.469 0.00 0.00 WT1 +ATOM 1147 H2 TIP3W 87 24.257 19.613 18.179 0.00 0.00 WT1 +ATOM 1148 OH2 TIP3W 88 16.307 5.278 41.678 0.00 0.00 WT1 +ATOM 1149 H1 TIP3W 88 16.642 4.550 42.202 0.00 0.00 WT1 +ATOM 1150 H2 TIP3W 88 15.356 5.217 41.761 0.00 0.00 WT1 +ATOM 1151 OH2 TIP3W 89 1.240 63.796 55.984 0.00 0.00 WT1 +ATOM 1152 H1 TIP3W 89 1.293 64.735 56.162 0.00 0.00 WT1 +ATOM 1153 H2 TIP3W 89 0.420 63.521 56.395 0.00 0.00 WT1 +ATOM 1154 OH2 TIP3W 90 29.371 33.099 24.229 0.00 0.00 WT1 +ATOM 1155 H1 TIP3W 90 29.289 33.668 24.995 0.00 0.00 WT1 +ATOM 1156 H2 TIP3W 90 30.311 32.935 24.152 0.00 0.00 WT1 +ATOM 1157 OH2 TIP3W 91 46.407 18.782 17.292 0.00 0.00 WT1 +ATOM 1158 H1 TIP3W 91 47.230 19.268 17.338 0.00 0.00 WT1 +ATOM 1159 H2 TIP3W 91 45.740 19.410 17.569 0.00 0.00 WT1 +ATOM 1160 OH2 TIP3W 92 10.343 46.891 69.311 0.00 0.00 WT1 +ATOM 1161 H1 TIP3W 92 10.300 47.765 68.924 0.00 0.00 WT1 +ATOM 1162 H2 TIP3W 92 10.164 47.031 70.241 0.00 0.00 WT1 +ATOM 1163 OH2 TIP3W 93 53.766 68.501 38.881 0.00 0.00 WT1 +ATOM 1164 H1 TIP3W 93 53.330 69.325 38.663 0.00 0.00 WT1 +ATOM 1165 H2 TIP3W 93 53.309 67.843 38.358 0.00 0.00 WT1 +ATOM 1166 OH2 TIP3W 94 31.741 52.962 7.291 0.00 0.00 WT1 +ATOM 1167 H1 TIP3W 94 32.071 53.728 6.822 0.00 0.00 WT1 +ATOM 1168 H2 TIP3W 94 31.719 52.268 6.632 0.00 0.00 WT1 +ATOM 1169 OH2 TIP3W 95 23.025 19.383 42.682 0.00 0.00 WT1 +ATOM 1170 H1 TIP3W 95 23.199 19.602 43.597 0.00 0.00 WT1 +ATOM 1171 H2 TIP3W 95 22.401 18.658 42.723 0.00 0.00 WT1 +ATOM 1172 OH2 TIP3W 96 27.595 25.616 16.188 0.00 0.00 WT1 +ATOM 1173 H1 TIP3W 96 27.931 24.720 16.212 0.00 0.00 WT1 +ATOM 1174 H2 TIP3W 96 26.976 25.621 15.458 0.00 0.00 WT1 +ATOM 1175 OH2 TIP3W 97 51.769 17.226 2.333 0.00 0.00 WT1 +ATOM 1176 H1 TIP3W 97 51.887 18.110 1.985 0.00 0.00 WT1 +ATOM 1177 H2 TIP3W 97 51.950 16.650 1.591 0.00 0.00 WT1 +ATOM 1178 OH2 TIP3W 98 33.491 42.058 1.099 0.00 0.00 WT1 +ATOM 1179 H1 TIP3W 98 32.785 41.578 1.532 0.00 0.00 WT1 +ATOM 1180 H2 TIP3W 98 33.052 42.791 0.667 0.00 0.00 WT1 +ATOM 1181 OH2 TIP3W 99 23.967 65.351 34.686 0.00 0.00 WT1 +ATOM 1182 H1 TIP3W 99 23.870 66.202 35.111 0.00 0.00 WT1 +ATOM 1183 H2 TIP3W 99 23.688 64.718 35.348 0.00 0.00 WT1 +ATOM 1184 OH2 TIP3W 100 30.956 3.891 29.222 0.00 0.00 WT1 +ATOM 1185 H1 TIP3W 100 30.543 3.039 29.081 0.00 0.00 WT1 +ATOM 1186 H2 TIP3W 100 30.227 4.485 29.399 0.00 0.00 WT1 +ATOM 1187 OH2 TIP3W 101 21.112 16.567 0.702 0.00 0.00 WT1 +ATOM 1188 H1 TIP3W 101 21.974 16.921 0.483 0.00 0.00 WT1 +ATOM 1189 H2 TIP3W 101 20.656 16.510 -0.138 0.00 0.00 WT1 +ATOM 1190 OH2 TIP3W 102 10.927 19.493 54.539 0.00 0.00 WT1 +ATOM 1191 H1 TIP3W 102 9.989 19.309 54.487 0.00 0.00 WT1 +ATOM 1192 H2 TIP3W 102 11.299 19.065 53.768 0.00 0.00 WT1 +ATOM 1193 OH2 TIP3W 103 34.618 63.585 2.226 0.00 0.00 WT1 +ATOM 1194 H1 TIP3W 103 34.243 62.933 2.819 0.00 0.00 WT1 +ATOM 1195 H2 TIP3W 103 34.570 63.179 1.361 0.00 0.00 WT1 +ATOM 1196 OH2 TIP3W 104 63.067 26.860 20.420 0.00 0.00 WT1 +ATOM 1197 H1 TIP3W 104 63.203 27.806 20.366 0.00 0.00 WT1 +ATOM 1198 H2 TIP3W 104 62.119 26.749 20.350 0.00 0.00 WT1 +ATOM 1199 OH2 TIP3W 105 64.585 27.655 31.952 0.00 0.00 WT1 +ATOM 1200 H1 TIP3W 105 63.970 28.378 31.827 0.00 0.00 WT1 +ATOM 1201 H2 TIP3W 105 65.320 28.043 32.426 0.00 0.00 WT1 +ATOM 1202 OH2 TIP3W 106 61.267 52.058 63.803 0.00 0.00 WT1 +ATOM 1203 H1 TIP3W 106 60.939 52.930 63.582 0.00 0.00 WT1 +ATOM 1204 H2 TIP3W 106 61.208 52.014 64.757 0.00 0.00 WT1 +ATOM 1205 OH2 TIP3W 107 55.355 31.001 30.914 0.00 0.00 WT1 +ATOM 1206 H1 TIP3W 107 55.493 31.559 31.680 0.00 0.00 WT1 +ATOM 1207 H2 TIP3W 107 54.838 31.539 30.315 0.00 0.00 WT1 +ATOM 1208 OH2 TIP3W 108 40.255 52.634 62.467 0.00 0.00 WT1 +ATOM 1209 H1 TIP3W 108 39.615 53.269 62.789 0.00 0.00 WT1 +ATOM 1210 H2 TIP3W 108 40.846 53.147 61.915 0.00 0.00 WT1 +ATOM 1211 OH2 TIP3W 109 57.824 68.840 44.851 0.00 0.00 WT1 +ATOM 1212 H1 TIP3W 109 57.640 69.489 45.530 0.00 0.00 WT1 +ATOM 1213 H2 TIP3W 109 57.295 69.118 44.104 0.00 0.00 WT1 +ATOM 1214 OH2 TIP3W 110 68.964 49.961 32.611 0.00 0.00 WT1 +ATOM 1215 H1 TIP3W 110 69.699 50.560 32.479 0.00 0.00 WT1 +ATOM 1216 H2 TIP3W 110 68.694 49.714 31.727 0.00 0.00 WT1 +ATOM 1217 OH2 TIP3W 111 25.632 4.789 19.234 0.00 0.00 WT1 +ATOM 1218 H1 TIP3W 111 25.150 3.975 19.382 0.00 0.00 WT1 +ATOM 1219 H2 TIP3W 111 25.497 4.983 18.306 0.00 0.00 WT1 +ATOM 1220 OH2 TIP3W 112 8.965 19.348 31.788 0.00 0.00 WT1 +ATOM 1221 H1 TIP3W 112 8.998 19.175 30.847 0.00 0.00 WT1 +ATOM 1222 H2 TIP3W 112 9.776 19.822 31.973 0.00 0.00 WT1 +ATOM 1223 OH2 TIP3W 113 54.833 34.785 38.578 0.00 0.00 WT1 +ATOM 1224 H1 TIP3W 113 54.327 34.972 39.369 0.00 0.00 WT1 +ATOM 1225 H2 TIP3W 113 55.701 34.544 38.901 0.00 0.00 WT1 +ATOM 1226 OH2 TIP3W 114 7.611 60.987 22.286 0.00 0.00 WT1 +ATOM 1227 H1 TIP3W 114 6.710 61.017 21.965 0.00 0.00 WT1 +ATOM 1228 H2 TIP3W 114 7.919 60.111 22.055 0.00 0.00 WT1 +ATOM 1229 OH2 TIP3W 115 30.904 37.707 29.843 0.00 0.00 WT1 +ATOM 1230 H1 TIP3W 115 30.423 38.361 29.337 0.00 0.00 WT1 +ATOM 1231 H2 TIP3W 115 31.767 37.671 29.431 0.00 0.00 WT1 +ATOM 1232 OH2 TIP3W 116 47.074 46.600 65.235 0.00 0.00 WT1 +ATOM 1233 H1 TIP3W 116 47.152 47.528 65.454 0.00 0.00 WT1 +ATOM 1234 H2 TIP3W 116 47.940 46.236 65.420 0.00 0.00 WT1 +ATOM 1235 OH2 TIP3W 117 6.007 9.071 68.561 0.00 0.00 WT1 +ATOM 1236 H1 TIP3W 117 5.921 9.583 69.365 0.00 0.00 WT1 +ATOM 1237 H2 TIP3W 117 6.589 9.591 68.006 0.00 0.00 WT1 +ATOM 1238 OH2 TIP3W 118 35.799 58.904 55.123 0.00 0.00 WT1 +ATOM 1239 H1 TIP3W 118 35.338 58.318 54.522 0.00 0.00 WT1 +ATOM 1240 H2 TIP3W 118 36.394 58.332 55.608 0.00 0.00 WT1 +ATOM 1241 OH2 TIP3W 119 24.936 15.400 21.661 0.00 0.00 WT1 +ATOM 1242 H1 TIP3W 119 24.958 14.483 21.390 0.00 0.00 WT1 +ATOM 1243 H2 TIP3W 119 25.682 15.801 21.214 0.00 0.00 WT1 +ATOM 1244 OH2 TIP3W 120 53.425 34.058 12.950 0.00 0.00 WT1 +ATOM 1245 H1 TIP3W 120 52.510 33.934 12.695 0.00 0.00 WT1 +ATOM 1246 H2 TIP3W 120 53.406 34.797 13.558 0.00 0.00 WT1 +ATOM 1247 OH2 TIP3W 121 2.206 66.645 32.374 0.00 0.00 WT1 +ATOM 1248 H1 TIP3W 121 2.701 67.325 31.916 0.00 0.00 WT1 +ATOM 1249 H2 TIP3W 121 1.896 66.064 31.679 0.00 0.00 WT1 +ATOM 1250 OH2 TIP3W 122 28.015 45.934 27.809 0.00 0.00 WT1 +ATOM 1251 H1 TIP3W 122 27.390 46.507 27.364 0.00 0.00 WT1 +ATOM 1252 H2 TIP3W 122 28.582 46.532 28.297 0.00 0.00 WT1 +ATOM 1253 OH2 TIP3W 123 7.868 11.836 54.715 0.00 0.00 WT1 +ATOM 1254 H1 TIP3W 123 8.149 11.365 55.499 0.00 0.00 WT1 +ATOM 1255 H2 TIP3W 123 7.292 11.222 54.260 0.00 0.00 WT1 +ATOM 1256 OH2 TIP3W 124 38.761 46.398 31.996 0.00 0.00 WT1 +ATOM 1257 H1 TIP3W 124 37.967 46.079 32.425 0.00 0.00 WT1 +ATOM 1258 H2 TIP3W 124 38.720 46.033 31.113 0.00 0.00 WT1 +ATOM 1259 OH2 TIP3W 125 24.112 37.579 62.669 0.00 0.00 WT1 +ATOM 1260 H1 TIP3W 125 23.395 37.262 63.218 0.00 0.00 WT1 +ATOM 1261 H2 TIP3W 125 24.324 36.839 62.100 0.00 0.00 WT1 +ATOM 1262 OH2 TIP3W 126 54.971 59.816 24.646 0.00 0.00 WT1 +ATOM 1263 H1 TIP3W 126 55.795 60.149 24.291 0.00 0.00 WT1 +ATOM 1264 H2 TIP3W 126 54.500 59.478 23.884 0.00 0.00 WT1 +ATOM 1265 OH2 TIP3W 127 48.880 48.746 37.263 0.00 0.00 WT1 +ATOM 1266 H1 TIP3W 127 49.368 49.381 37.788 0.00 0.00 WT1 +ATOM 1267 H2 TIP3W 127 48.371 48.247 37.901 0.00 0.00 WT1 +ATOM 1268 OH2 TIP3W 128 5.205 30.235 52.352 0.00 0.00 WT1 +ATOM 1269 H1 TIP3W 128 6.050 30.666 52.482 0.00 0.00 WT1 +ATOM 1270 H2 TIP3W 128 4.612 30.682 52.956 0.00 0.00 WT1 +ATOM 1271 OH2 TIP3W 129 4.122 52.574 10.708 0.00 0.00 WT1 +ATOM 1272 H1 TIP3W 129 5.074 52.635 10.787 0.00 0.00 WT1 +ATOM 1273 H2 TIP3W 129 3.799 52.694 11.601 0.00 0.00 WT1 +ATOM 1274 OH2 TIP3W 130 18.914 22.111 58.331 0.00 0.00 WT1 +ATOM 1275 H1 TIP3W 130 19.405 21.311 58.143 0.00 0.00 WT1 +ATOM 1276 H2 TIP3W 130 19.260 22.755 57.714 0.00 0.00 WT1 +ATOM 1277 OH2 TIP3W 131 40.082 41.978 2.731 0.00 0.00 WT1 +ATOM 1278 H1 TIP3W 131 39.377 42.564 2.457 0.00 0.00 WT1 +ATOM 1279 H2 TIP3W 131 40.008 41.943 3.685 0.00 0.00 WT1 +ATOM 1280 OH2 TIP3W 132 12.156 25.544 25.294 0.00 0.00 WT1 +ATOM 1281 H1 TIP3W 132 11.237 25.495 25.034 0.00 0.00 WT1 +ATOM 1282 H2 TIP3W 132 12.552 24.753 24.926 0.00 0.00 WT1 +ATOM 1283 OH2 TIP3W 133 70.398 18.013 58.216 0.00 0.00 WT1 +ATOM 1284 H1 TIP3W 133 71.226 17.534 58.178 0.00 0.00 WT1 +ATOM 1285 H2 TIP3W 133 70.652 18.915 58.410 0.00 0.00 WT1 +ATOM 1286 OH2 TIP3W 134 10.545 2.868 43.185 0.00 0.00 WT1 +ATOM 1287 H1 TIP3W 134 10.568 3.067 42.249 0.00 0.00 WT1 +ATOM 1288 H2 TIP3W 134 11.322 3.300 43.541 0.00 0.00 WT1 +ATOM 1289 OH2 TIP3W 135 4.049 29.543 69.420 0.00 0.00 WT1 +ATOM 1290 H1 TIP3W 135 4.853 29.245 69.845 0.00 0.00 WT1 +ATOM 1291 H2 TIP3W 135 3.427 29.659 70.138 0.00 0.00 WT1 +ATOM 1292 OH2 TIP3W 136 40.207 18.980 58.359 0.00 0.00 WT1 +ATOM 1293 H1 TIP3W 136 40.406 18.044 58.315 0.00 0.00 WT1 +ATOM 1294 H2 TIP3W 136 40.978 19.407 57.987 0.00 0.00 WT1 +ATOM 1295 OH2 TIP3W 137 45.970 43.598 18.540 0.00 0.00 WT1 +ATOM 1296 H1 TIP3W 137 45.607 44.085 19.280 0.00 0.00 WT1 +ATOM 1297 H2 TIP3W 137 46.597 42.993 18.935 0.00 0.00 WT1 +ATOM 1298 OH2 TIP3W 138 18.799 50.662 40.227 0.00 0.00 WT1 +ATOM 1299 H1 TIP3W 138 18.917 49.761 40.528 0.00 0.00 WT1 +ATOM 1300 H2 TIP3W 138 19.524 51.145 40.625 0.00 0.00 WT1 +ATOM 1301 OH2 TIP3W 139 34.883 24.244 35.833 0.00 0.00 WT1 +ATOM 1302 H1 TIP3W 139 34.625 25.094 36.190 0.00 0.00 WT1 +ATOM 1303 H2 TIP3W 139 35.080 23.710 36.602 0.00 0.00 WT1 +ATOM 1304 OH2 TIP3W 140 28.944 1.208 48.249 0.00 0.00 WT1 +ATOM 1305 H1 TIP3W 140 28.793 0.480 47.646 0.00 0.00 WT1 +ATOM 1306 H2 TIP3W 140 29.602 1.749 47.813 0.00 0.00 WT1 +ATOM 1307 OH2 TIP3W 141 45.668 70.790 33.879 0.00 0.00 WT1 +ATOM 1308 H1 TIP3W 141 45.663 69.908 33.507 0.00 0.00 WT1 +ATOM 1309 H2 TIP3W 141 45.807 70.653 34.817 0.00 0.00 WT1 +ATOM 1310 OH2 TIP3W 142 58.333 15.271 53.446 0.00 0.00 WT1 +ATOM 1311 H1 TIP3W 142 59.232 15.599 53.426 0.00 0.00 WT1 +ATOM 1312 H2 TIP3W 142 58.331 14.536 52.833 0.00 0.00 WT1 +ATOM 1313 OH2 TIP3W 143 7.140 67.447 65.660 0.00 0.00 WT1 +ATOM 1314 H1 TIP3W 143 6.908 67.461 66.589 0.00 0.00 WT1 +ATOM 1315 H2 TIP3W 143 7.132 68.367 65.397 0.00 0.00 WT1 +ATOM 1316 OH2 TIP3W 144 49.602 30.936 52.193 0.00 0.00 WT1 +ATOM 1317 H1 TIP3W 144 50.195 30.267 51.851 0.00 0.00 WT1 +ATOM 1318 H2 TIP3W 144 49.131 30.498 52.902 0.00 0.00 WT1 +ATOM 1319 OH2 TIP3W 145 42.558 22.277 36.890 0.00 0.00 WT1 +ATOM 1320 H1 TIP3W 145 43.423 22.686 36.910 0.00 0.00 WT1 +ATOM 1321 H2 TIP3W 145 42.288 22.242 37.808 0.00 0.00 WT1 +ATOM 1322 OH2 TIP3W 146 4.675 1.862 57.399 0.00 0.00 WT1 +ATOM 1323 H1 TIP3W 146 4.649 2.243 58.277 0.00 0.00 WT1 +ATOM 1324 H2 TIP3W 146 4.194 1.039 57.480 0.00 0.00 WT1 +ATOM 1325 OH2 TIP3W 147 29.985 25.240 26.205 0.00 0.00 WT1 +ATOM 1326 H1 TIP3W 147 29.083 25.534 26.080 0.00 0.00 WT1 +ATOM 1327 H2 TIP3W 147 29.911 24.475 26.775 0.00 0.00 WT1 +ATOM 1328 OH2 TIP3W 148 60.098 61.263 57.841 0.00 0.00 WT1 +ATOM 1329 H1 TIP3W 148 60.635 61.619 58.548 0.00 0.00 WT1 +ATOM 1330 H2 TIP3W 148 60.698 60.716 57.335 0.00 0.00 WT1 +ATOM 1331 OH2 TIP3W 149 25.223 56.267 17.312 0.00 0.00 WT1 +ATOM 1332 H1 TIP3W 149 24.717 57.046 17.081 0.00 0.00 WT1 +ATOM 1333 H2 TIP3W 149 24.712 55.537 16.961 0.00 0.00 WT1 +ATOM 1334 OH2 TIP3W 150 19.701 25.856 22.384 0.00 0.00 WT1 +ATOM 1335 H1 TIP3W 150 19.409 26.579 22.941 0.00 0.00 WT1 +ATOM 1336 H2 TIP3W 150 19.240 25.991 21.556 0.00 0.00 WT1 +ATOM 1337 OH2 TIP3W 151 48.427 64.591 66.570 0.00 0.00 WT1 +ATOM 1338 H1 TIP3W 151 47.787 63.879 66.568 0.00 0.00 WT1 +ATOM 1339 H2 TIP3W 151 48.739 64.635 65.666 0.00 0.00 WT1 +ATOM 1340 OH2 TIP3W 152 27.439 12.230 61.086 0.00 0.00 WT1 +ATOM 1341 H1 TIP3W 152 28.063 11.865 61.713 0.00 0.00 WT1 +ATOM 1342 H2 TIP3W 152 27.843 12.079 60.231 0.00 0.00 WT1 +ATOM 1343 OH2 TIP3W 153 4.071 23.697 52.616 0.00 0.00 WT1 +ATOM 1344 H1 TIP3W 153 4.102 23.928 51.688 0.00 0.00 WT1 +ATOM 1345 H2 TIP3W 153 3.732 24.481 53.048 0.00 0.00 WT1 +ATOM 1346 OH2 TIP3W 154 45.429 30.251 23.969 0.00 0.00 WT1 +ATOM 1347 H1 TIP3W 154 45.852 29.419 24.182 0.00 0.00 WT1 +ATOM 1348 H2 TIP3W 154 44.542 30.009 23.703 0.00 0.00 WT1 +ATOM 1349 OH2 TIP3W 155 17.254 11.484 43.738 0.00 0.00 WT1 +ATOM 1350 H1 TIP3W 155 16.568 11.836 43.171 0.00 0.00 WT1 +ATOM 1351 H2 TIP3W 155 17.872 11.067 43.137 0.00 0.00 WT1 +ATOM 1352 OH2 TIP3W 156 2.600 36.520 50.940 0.00 0.00 WT1 +ATOM 1353 H1 TIP3W 156 3.453 36.363 50.536 0.00 0.00 WT1 +ATOM 1354 H2 TIP3W 156 2.263 37.297 50.495 0.00 0.00 WT1 +ATOM 1355 OH2 TIP3W 157 8.554 53.589 66.581 0.00 0.00 WT1 +ATOM 1356 H1 TIP3W 157 8.419 54.278 65.930 0.00 0.00 WT1 +ATOM 1357 H2 TIP3W 157 7.714 53.133 66.626 0.00 0.00 WT1 +ATOM 1358 OH2 TIP3W 158 27.578 35.712 7.826 0.00 0.00 WT1 +ATOM 1359 H1 TIP3W 158 28.099 36.463 7.543 0.00 0.00 WT1 +ATOM 1360 H2 TIP3W 158 26.935 35.588 7.128 0.00 0.00 WT1 +ATOM 1361 OH2 TIP3W 159 57.212 15.075 7.158 0.00 0.00 WT1 +ATOM 1362 H1 TIP3W 159 56.909 14.282 7.600 0.00 0.00 WT1 +ATOM 1363 H2 TIP3W 159 56.488 15.694 7.254 0.00 0.00 WT1 +ATOM 1364 OH2 TIP3W 161 70.692 28.034 64.238 0.00 0.00 WT1 +ATOM 1365 H1 TIP3W 161 71.275 27.777 63.524 0.00 0.00 WT1 +ATOM 1366 H2 TIP3W 161 70.284 27.216 64.521 0.00 0.00 WT1 +ATOM 1367 OH2 TIP3W 162 32.316 12.111 8.177 0.00 0.00 WT1 +ATOM 1368 H1 TIP3W 162 33.102 11.828 7.710 0.00 0.00 WT1 +ATOM 1369 H2 TIP3W 162 32.303 13.063 8.070 0.00 0.00 WT1 +ATOM 1370 OH2 TIP3W 163 12.770 32.728 31.003 0.00 0.00 WT1 +ATOM 1371 H1 TIP3W 163 13.706 32.533 31.049 0.00 0.00 WT1 +ATOM 1372 H2 TIP3W 163 12.582 32.786 30.067 0.00 0.00 WT1 +ATOM 1373 OH2 TIP3W 164 26.227 24.116 60.386 0.00 0.00 WT1 +ATOM 1374 H1 TIP3W 164 25.349 24.433 60.175 0.00 0.00 WT1 +ATOM 1375 H2 TIP3W 164 26.104 23.190 60.597 0.00 0.00 WT1 +ATOM 1376 OH2 TIP3W 165 20.438 15.925 63.009 0.00 0.00 WT1 +ATOM 1377 H1 TIP3W 165 20.873 16.688 62.629 0.00 0.00 WT1 +ATOM 1378 H2 TIP3W 165 19.908 16.282 63.722 0.00 0.00 WT1 +ATOM 1379 OH2 TIP3W 166 49.447 61.846 62.113 0.00 0.00 WT1 +ATOM 1380 H1 TIP3W 166 49.687 61.340 62.890 0.00 0.00 WT1 +ATOM 1381 H2 TIP3W 166 49.862 61.381 61.387 0.00 0.00 WT1 +ATOM 1382 OH2 TIP3W 167 57.543 60.270 68.404 0.00 0.00 WT1 +ATOM 1383 H1 TIP3W 167 57.444 59.832 69.250 0.00 0.00 WT1 +ATOM 1384 H2 TIP3W 167 57.005 59.755 67.803 0.00 0.00 WT1 +ATOM 1385 OH2 TIP3W 168 42.287 50.811 5.767 0.00 0.00 WT1 +ATOM 1386 H1 TIP3W 168 43.147 50.888 5.354 0.00 0.00 WT1 +ATOM 1387 H2 TIP3W 168 42.301 49.954 6.193 0.00 0.00 WT1 +ATOM 1388 OH2 TIP3W 169 24.743 25.768 47.601 0.00 0.00 WT1 +ATOM 1389 H1 TIP3W 169 24.007 25.161 47.529 0.00 0.00 WT1 +ATOM 1390 H2 TIP3W 169 25.020 25.919 46.698 0.00 0.00 WT1 +ATOM 1391 OH2 TIP3W 170 6.466 45.939 38.092 0.00 0.00 WT1 +ATOM 1392 H1 TIP3W 170 7.062 45.964 37.343 0.00 0.00 WT1 +ATOM 1393 H2 TIP3W 170 5.640 46.285 37.753 0.00 0.00 WT1 +ATOM 1394 OH2 TIP3W 171 17.051 67.412 15.697 0.00 0.00 WT1 +ATOM 1395 H1 TIP3W 171 16.754 67.899 16.466 0.00 0.00 WT1 +ATOM 1396 H2 TIP3W 171 16.283 67.374 15.126 0.00 0.00 WT1 +ATOM 1397 OH2 TIP3W 172 30.416 59.530 8.975 0.00 0.00 WT1 +ATOM 1398 H1 TIP3W 172 29.912 59.954 9.669 0.00 0.00 WT1 +ATOM 1399 H2 TIP3W 172 30.351 58.594 9.169 0.00 0.00 WT1 +ATOM 1400 OH2 TIP3W 173 49.740 2.293 34.810 0.00 0.00 WT1 +ATOM 1401 H1 TIP3W 173 50.572 1.842 34.952 0.00 0.00 WT1 +ATOM 1402 H2 TIP3W 173 49.209 2.061 35.572 0.00 0.00 WT1 +ATOM 1403 OH2 TIP3W 174 62.278 59.597 36.179 0.00 0.00 WT1 +ATOM 1404 H1 TIP3W 174 63.214 59.436 36.057 0.00 0.00 WT1 +ATOM 1405 H2 TIP3W 174 61.946 59.759 35.296 0.00 0.00 WT1 +ATOM 1406 OH2 TIP3W 176 63.408 14.593 29.321 0.00 0.00 WT1 +ATOM 1407 H1 TIP3W 176 62.886 15.261 29.765 0.00 0.00 WT1 +ATOM 1408 H2 TIP3W 176 64.284 14.974 29.262 0.00 0.00 WT1 +ATOM 1409 OH2 TIP3W 177 42.424 26.699 15.999 0.00 0.00 WT1 +ATOM 1410 H1 TIP3W 177 42.109 27.559 15.720 0.00 0.00 WT1 +ATOM 1411 H2 TIP3W 177 43.378 26.775 15.979 0.00 0.00 WT1 +ATOM 1412 OH2 TIP3W 178 41.671 36.936 5.338 0.00 0.00 WT1 +ATOM 1413 H1 TIP3W 178 40.794 36.560 5.412 0.00 0.00 WT1 +ATOM 1414 H2 TIP3W 178 42.136 36.345 4.745 0.00 0.00 WT1 +ATOM 1415 OH2 TIP3W 179 55.078 15.461 16.497 0.00 0.00 WT1 +ATOM 1416 H1 TIP3W 179 54.902 15.395 17.436 0.00 0.00 WT1 +ATOM 1417 H2 TIP3W 179 55.555 14.659 16.285 0.00 0.00 WT1 +ATOM 1418 OH2 TIP3W 180 10.190 10.780 24.941 0.00 0.00 WT1 +ATOM 1419 H1 TIP3W 180 10.342 11.432 24.257 0.00 0.00 WT1 +ATOM 1420 H2 TIP3W 180 9.280 10.511 24.819 0.00 0.00 WT1 +ATOM 1421 OH2 TIP3W 181 28.264 27.989 14.411 0.00 0.00 WT1 +ATOM 1422 H1 TIP3W 181 28.988 27.496 14.025 0.00 0.00 WT1 +ATOM 1423 H2 TIP3W 181 28.214 27.674 15.314 0.00 0.00 WT1 +ATOM 1424 OH2 TIP3W 182 69.514 60.531 29.096 0.00 0.00 WT1 +ATOM 1425 H1 TIP3W 182 69.433 60.007 28.299 0.00 0.00 WT1 +ATOM 1426 H2 TIP3W 182 69.078 60.010 29.771 0.00 0.00 WT1 +ATOM 1427 OH2 TIP3W 183 39.412 11.415 9.819 0.00 0.00 WT1 +ATOM 1428 H1 TIP3W 183 39.710 10.508 9.887 0.00 0.00 WT1 +ATOM 1429 H2 TIP3W 183 38.467 11.347 9.685 0.00 0.00 WT1 +ATOM 1430 OH2 TIP3W 184 24.850 12.447 70.029 0.00 0.00 WT1 +ATOM 1431 H1 TIP3W 184 25.237 11.994 69.280 0.00 0.00 WT1 +ATOM 1432 H2 TIP3W 184 25.590 12.634 70.606 0.00 0.00 WT1 +ATOM 1433 OH2 TIP3W 185 67.283 27.981 68.835 0.00 0.00 WT1 +ATOM 1434 H1 TIP3W 185 66.356 27.977 68.595 0.00 0.00 WT1 +ATOM 1435 H2 TIP3W 185 67.736 28.264 68.041 0.00 0.00 WT1 +ATOM 1436 OH2 TIP3W 186 60.320 49.020 18.401 0.00 0.00 WT1 +ATOM 1437 H1 TIP3W 186 60.959 48.328 18.574 0.00 0.00 WT1 +ATOM 1438 H2 TIP3W 186 59.509 48.553 18.202 0.00 0.00 WT1 +ATOM 1439 OH2 TIP3W 187 29.571 17.813 35.946 0.00 0.00 WT1 +ATOM 1440 H1 TIP3W 187 29.212 17.215 36.602 0.00 0.00 WT1 +ATOM 1441 H2 TIP3W 187 29.840 18.584 36.445 0.00 0.00 WT1 +ATOM 1442 OH2 TIP3W 188 31.641 12.250 34.559 0.00 0.00 WT1 +ATOM 1443 H1 TIP3W 188 30.882 12.398 33.995 0.00 0.00 WT1 +ATOM 1444 H2 TIP3W 188 31.374 11.537 35.138 0.00 0.00 WT1 +ATOM 1445 OH2 TIP3W 190 46.936 65.797 41.913 0.00 0.00 WT1 +ATOM 1446 H1 TIP3W 190 46.918 64.896 41.590 0.00 0.00 WT1 +ATOM 1447 H2 TIP3W 190 46.970 66.335 41.123 0.00 0.00 WT1 +ATOM 1448 OH2 TIP3W 191 62.922 46.091 58.782 0.00 0.00 WT1 +ATOM 1449 H1 TIP3W 191 62.256 46.774 58.852 0.00 0.00 WT1 +ATOM 1450 H2 TIP3W 191 63.539 46.423 58.130 0.00 0.00 WT1 +ATOM 1451 OH2 TIP3W 192 13.267 29.512 18.962 0.00 0.00 WT1 +ATOM 1452 H1 TIP3W 192 14.223 29.501 19.009 0.00 0.00 WT1 +ATOM 1453 H2 TIP3W 192 13.060 30.315 18.484 0.00 0.00 WT1 +ATOM 1454 OH2 TIP3W 193 23.240 21.673 47.395 0.00 0.00 WT1 +ATOM 1455 H1 TIP3W 193 22.544 21.784 48.042 0.00 0.00 WT1 +ATOM 1456 H2 TIP3W 193 24.017 21.460 47.911 0.00 0.00 WT1 +ATOM 1457 OH2 TIP3W 195 10.671 5.607 0.312 0.00 0.00 WT1 +ATOM 1458 H1 TIP3W 195 10.546 5.147 1.142 0.00 0.00 WT1 +ATOM 1459 H2 TIP3W 195 11.241 6.345 0.530 0.00 0.00 WT1 +ATOM 1460 OH2 TIP3W 196 49.995 17.924 47.655 0.00 0.00 WT1 +ATOM 1461 H1 TIP3W 196 50.101 17.575 48.540 0.00 0.00 WT1 +ATOM 1462 H2 TIP3W 196 49.951 18.873 47.775 0.00 0.00 WT1 +ATOM 1463 OH2 TIP3W 197 4.123 31.457 3.646 0.00 0.00 WT1 +ATOM 1464 H1 TIP3W 197 4.905 31.363 4.189 0.00 0.00 WT1 +ATOM 1465 H2 TIP3W 197 3.400 31.205 4.221 0.00 0.00 WT1 +ATOM 1466 OH2 TIP3W 198 8.825 13.343 29.280 0.00 0.00 WT1 +ATOM 1467 H1 TIP3W 198 8.865 13.605 28.360 0.00 0.00 WT1 +ATOM 1468 H2 TIP3W 198 8.838 14.168 29.765 0.00 0.00 WT1 +ATOM 1469 OH2 TIP3W 199 35.583 31.180 58.310 0.00 0.00 WT1 +ATOM 1470 H1 TIP3W 199 36.129 31.962 58.395 0.00 0.00 WT1 +ATOM 1471 H2 TIP3W 199 35.635 30.757 59.167 0.00 0.00 WT1 +ATOM 1472 OH2 TIP3W 200 32.072 11.908 14.826 0.00 0.00 WT1 +ATOM 1473 H1 TIP3W 200 32.635 12.532 14.369 0.00 0.00 WT1 +ATOM 1474 H2 TIP3W 200 32.528 11.070 14.746 0.00 0.00 WT1 +ATOM 1475 OH2 TIP3W 201 50.517 44.024 1.489 0.00 0.00 WT1 +ATOM 1476 H1 TIP3W 201 50.325 43.298 2.083 0.00 0.00 WT1 +ATOM 1477 H2 TIP3W 201 49.813 43.997 0.842 0.00 0.00 WT1 +ATOM 1478 OH2 TIP3W 202 1.356 10.730 5.124 0.00 0.00 WT1 +ATOM 1479 H1 TIP3W 202 1.112 11.438 4.528 0.00 0.00 WT1 +ATOM 1480 H2 TIP3W 202 1.636 11.175 5.924 0.00 0.00 WT1 +ATOM 1481 OH2 TIP3W 203 48.092 29.573 58.783 0.00 0.00 WT1 +ATOM 1482 H1 TIP3W 203 47.931 29.388 59.708 0.00 0.00 WT1 +ATOM 1483 H2 TIP3W 203 47.493 28.992 58.314 0.00 0.00 WT1 +ATOM 1484 OH2 TIP3W 204 4.113 13.221 10.257 0.00 0.00 WT1 +ATOM 1485 H1 TIP3W 204 4.576 13.904 10.742 0.00 0.00 WT1 +ATOM 1486 H2 TIP3W 204 4.255 12.425 10.770 0.00 0.00 WT1 +ATOM 1487 OH2 TIP3W 205 24.769 67.370 39.961 0.00 0.00 WT1 +ATOM 1488 H1 TIP3W 205 24.877 68.310 40.103 0.00 0.00 WT1 +ATOM 1489 H2 TIP3W 205 25.184 66.963 40.721 0.00 0.00 WT1 +ATOM 1490 OH2 TIP3W 206 21.330 60.464 19.263 0.00 0.00 WT1 +ATOM 1491 H1 TIP3W 206 22.104 60.732 18.767 0.00 0.00 WT1 +ATOM 1492 H2 TIP3W 206 20.900 61.285 19.499 0.00 0.00 WT1 +ATOM 1493 OH2 TIP3W 207 59.140 54.341 21.521 0.00 0.00 WT1 +ATOM 1494 H1 TIP3W 207 58.759 53.476 21.675 0.00 0.00 WT1 +ATOM 1495 H2 TIP3W 207 58.772 54.618 20.682 0.00 0.00 WT1 +ATOM 1496 OH2 TIP3W 208 44.806 11.036 19.726 0.00 0.00 WT1 +ATOM 1497 H1 TIP3W 208 44.470 10.754 20.577 0.00 0.00 WT1 +ATOM 1498 H2 TIP3W 208 44.052 10.979 19.139 0.00 0.00 WT1 +ATOM 1499 OH2 TIP3W 209 37.827 60.528 39.089 0.00 0.00 WT1 +ATOM 1500 H1 TIP3W 209 37.383 60.459 38.244 0.00 0.00 WT1 +ATOM 1501 H2 TIP3W 209 38.268 59.685 39.197 0.00 0.00 WT1 +ATOM 1502 OH2 TIP3W 210 53.341 44.664 10.692 0.00 0.00 WT1 +ATOM 1503 H1 TIP3W 210 54.290 44.784 10.715 0.00 0.00 WT1 +ATOM 1504 H2 TIP3W 210 53.220 43.770 10.373 0.00 0.00 WT1 +ATOM 1505 OH2 TIP3W 211 61.478 15.306 38.720 0.00 0.00 WT1 +ATOM 1506 H1 TIP3W 211 61.080 15.968 39.285 0.00 0.00 WT1 +ATOM 1507 H2 TIP3W 211 60.982 15.357 37.903 0.00 0.00 WT1 +ATOM 1508 OH2 TIP3W 212 48.481 12.108 54.047 0.00 0.00 WT1 +ATOM 1509 H1 TIP3W 212 48.456 11.858 53.123 0.00 0.00 WT1 +ATOM 1510 H2 TIP3W 212 48.723 11.303 54.506 0.00 0.00 WT1 +ATOM 1511 OH2 TIP3W 213 57.958 43.662 24.481 0.00 0.00 WT1 +ATOM 1512 H1 TIP3W 213 58.032 44.189 25.277 0.00 0.00 WT1 +ATOM 1513 H2 TIP3W 213 57.094 43.254 24.542 0.00 0.00 WT1 +ATOM 1514 OH2 TIP3W 214 35.841 50.291 55.875 0.00 0.00 WT1 +ATOM 1515 H1 TIP3W 214 36.316 50.592 56.650 0.00 0.00 WT1 +ATOM 1516 H2 TIP3W 214 36.034 49.355 55.823 0.00 0.00 WT1 +ATOM 1517 OH2 TIP3W 215 37.132 18.701 7.518 0.00 0.00 WT1 +ATOM 1518 H1 TIP3W 215 36.917 18.013 8.147 0.00 0.00 WT1 +ATOM 1519 H2 TIP3W 215 37.988 18.450 7.171 0.00 0.00 WT1 +ATOM 1520 OH2 TIP3W 216 47.096 62.389 11.942 0.00 0.00 WT1 +ATOM 1521 H1 TIP3W 216 47.166 62.251 10.998 0.00 0.00 WT1 +ATOM 1522 H2 TIP3W 216 47.188 61.514 12.320 0.00 0.00 WT1 +ATOM 1523 OH2 TIP3W 217 7.208 18.226 48.303 0.00 0.00 WT1 +ATOM 1524 H1 TIP3W 217 6.833 17.411 48.638 0.00 0.00 WT1 +ATOM 1525 H2 TIP3W 217 6.764 18.915 48.796 0.00 0.00 WT1 +ATOM 1526 OH2 TIP3W 218 25.464 8.746 69.436 0.00 0.00 WT1 +ATOM 1527 H1 TIP3W 218 25.814 8.333 70.225 0.00 0.00 WT1 +ATOM 1528 H2 TIP3W 218 24.665 9.184 69.728 0.00 0.00 WT1 +ATOM 1529 OH2 TIP3W 219 58.194 62.146 53.205 0.00 0.00 WT1 +ATOM 1530 H1 TIP3W 219 58.489 61.266 52.969 0.00 0.00 WT1 +ATOM 1531 H2 TIP3W 219 57.609 62.401 52.491 0.00 0.00 WT1 +ATOM 1532 OH2 TIP3W 220 42.372 40.342 50.173 0.00 0.00 WT1 +ATOM 1533 H1 TIP3W 220 42.532 40.742 49.318 0.00 0.00 WT1 +ATOM 1534 H2 TIP3W 220 41.499 39.957 50.098 0.00 0.00 WT1 +ATOM 1535 OH2 TIP3W 221 52.116 48.965 20.897 0.00 0.00 WT1 +ATOM 1536 H1 TIP3W 221 52.024 48.231 21.505 0.00 0.00 WT1 +ATOM 1537 H2 TIP3W 221 51.888 49.736 21.417 0.00 0.00 WT1 +ATOM 1538 OH2 TIP3W 222 29.842 65.285 43.119 0.00 0.00 WT1 +ATOM 1539 H1 TIP3W 222 29.309 65.945 42.676 0.00 0.00 WT1 +ATOM 1540 H2 TIP3W 222 29.901 65.591 44.024 0.00 0.00 WT1 +ATOM 1541 OH2 TIP3W 223 52.638 32.853 40.819 0.00 0.00 WT1 +ATOM 1542 H1 TIP3W 223 53.201 33.578 41.090 0.00 0.00 WT1 +ATOM 1543 H2 TIP3W 223 53.122 32.066 41.071 0.00 0.00 WT1 +ATOM 1544 OH2 TIP3W 224 42.432 41.729 52.769 0.00 0.00 WT1 +ATOM 1545 H1 TIP3W 224 42.463 42.656 52.531 0.00 0.00 WT1 +ATOM 1546 H2 TIP3W 224 42.038 41.300 52.010 0.00 0.00 WT1 +ATOM 1547 OH2 TIP3W 225 14.681 33.188 5.423 0.00 0.00 WT1 +ATOM 1548 H1 TIP3W 225 14.815 32.382 5.922 0.00 0.00 WT1 +ATOM 1549 H2 TIP3W 225 15.551 33.584 5.368 0.00 0.00 WT1 +ATOM 1550 OH2 TIP3W 226 21.552 5.391 50.864 0.00 0.00 WT1 +ATOM 1551 H1 TIP3W 226 21.187 4.952 50.095 0.00 0.00 WT1 +ATOM 1552 H2 TIP3W 226 20.786 5.662 51.371 0.00 0.00 WT1 +ATOM 1553 OH2 TIP3W 227 59.415 7.187 67.090 0.00 0.00 WT1 +ATOM 1554 H1 TIP3W 227 58.745 7.752 67.474 0.00 0.00 WT1 +ATOM 1555 H2 TIP3W 227 59.704 7.655 66.307 0.00 0.00 WT1 +ATOM 1556 OH2 TIP3W 228 37.547 57.554 66.916 0.00 0.00 WT1 +ATOM 1557 H1 TIP3W 228 36.790 58.137 66.856 0.00 0.00 WT1 +ATOM 1558 H2 TIP3W 228 37.171 56.675 66.954 0.00 0.00 WT1 +ATOM 1559 OH2 TIP3W 229 45.537 67.476 65.877 0.00 0.00 WT1 +ATOM 1560 H1 TIP3W 229 46.279 67.191 66.411 0.00 0.00 WT1 +ATOM 1561 H2 TIP3W 229 45.325 66.717 65.335 0.00 0.00 WT1 +ATOM 1562 OH2 TIP3W 230 54.332 38.246 18.797 0.00 0.00 WT1 +ATOM 1563 H1 TIP3W 230 54.679 37.765 18.046 0.00 0.00 WT1 +ATOM 1564 H2 TIP3W 230 53.581 38.727 18.448 0.00 0.00 WT1 +ATOM 1565 OH2 TIP3W 231 67.303 57.309 1.494 0.00 0.00 WT1 +ATOM 1566 H1 TIP3W 231 67.010 57.648 2.339 0.00 0.00 WT1 +ATOM 1567 H2 TIP3W 231 68.258 57.368 1.529 0.00 0.00 WT1 +ATOM 1568 OH2 TIP3W 232 60.312 38.276 21.610 0.00 0.00 WT1 +ATOM 1569 H1 TIP3W 232 59.390 38.208 21.861 0.00 0.00 WT1 +ATOM 1570 H2 TIP3W 232 60.486 37.475 21.117 0.00 0.00 WT1 +ATOM 1571 OH2 TIP3W 233 18.645 59.587 55.835 0.00 0.00 WT1 +ATOM 1572 H1 TIP3W 233 18.583 60.254 56.519 0.00 0.00 WT1 +ATOM 1573 H2 TIP3W 233 17.795 59.615 55.395 0.00 0.00 WT1 +ATOM 1574 OH2 TIP3W 234 31.568 4.245 53.805 0.00 0.00 WT1 +ATOM 1575 H1 TIP3W 234 30.794 4.608 53.374 0.00 0.00 WT1 +ATOM 1576 H2 TIP3W 234 32.241 4.240 53.124 0.00 0.00 WT1 +ATOM 1577 OH2 TIP3W 235 28.349 12.771 41.068 0.00 0.00 WT1 +ATOM 1578 H1 TIP3W 235 28.718 11.928 41.333 0.00 0.00 WT1 +ATOM 1579 H2 TIP3W 235 27.475 12.559 40.742 0.00 0.00 WT1 +ATOM 1580 OH2 TIP3W 236 44.174 28.114 68.214 0.00 0.00 WT1 +ATOM 1581 H1 TIP3W 236 44.575 28.897 67.836 0.00 0.00 WT1 +ATOM 1582 H2 TIP3W 236 43.797 27.652 67.465 0.00 0.00 WT1 +ATOM 1583 OH2 TIP3W 237 39.434 36.798 20.163 0.00 0.00 WT1 +ATOM 1584 H1 TIP3W 237 38.628 36.382 19.859 0.00 0.00 WT1 +ATOM 1585 H2 TIP3W 237 39.324 36.871 21.111 0.00 0.00 WT1 +ATOM 1586 OH2 TIP3W 238 64.249 59.601 67.892 0.00 0.00 WT1 +ATOM 1587 H1 TIP3W 238 65.199 59.569 68.003 0.00 0.00 WT1 +ATOM 1588 H2 TIP3W 238 64.030 60.530 67.961 0.00 0.00 WT1 +ATOM 1589 OH2 TIP3W 239 11.039 27.485 14.324 0.00 0.00 WT1 +ATOM 1590 H1 TIP3W 239 10.412 27.756 13.653 0.00 0.00 WT1 +ATOM 1591 H2 TIP3W 239 10.539 27.500 15.140 0.00 0.00 WT1 +ATOM 1592 OH2 TIP3W 240 30.615 65.779 15.403 0.00 0.00 WT1 +ATOM 1593 H1 TIP3W 240 29.753 65.376 15.301 0.00 0.00 WT1 +ATOM 1594 H2 TIP3W 240 31.224 65.041 15.435 0.00 0.00 WT1 +ATOM 1595 OH2 TIP3W 241 62.942 17.534 66.589 0.00 0.00 WT1 +ATOM 1596 H1 TIP3W 241 63.304 17.001 65.882 0.00 0.00 WT1 +ATOM 1597 H2 TIP3W 241 62.281 18.080 66.164 0.00 0.00 WT1 +ATOM 1598 OH2 TIP3W 242 52.109 59.619 68.073 0.00 0.00 WT1 +ATOM 1599 H1 TIP3W 242 51.238 59.223 68.048 0.00 0.00 WT1 +ATOM 1600 H2 TIP3W 242 51.973 60.519 67.776 0.00 0.00 WT1 +ATOM 1601 OH2 TIP3W 243 26.060 14.726 5.027 0.00 0.00 WT1 +ATOM 1602 H1 TIP3W 243 25.407 14.358 4.433 0.00 0.00 WT1 +ATOM 1603 H2 TIP3W 243 25.560 15.300 5.608 0.00 0.00 WT1 +ATOM 1604 OH2 TIP3W 244 28.708 28.286 60.951 0.00 0.00 WT1 +ATOM 1605 H1 TIP3W 244 28.624 27.753 60.160 0.00 0.00 WT1 +ATOM 1606 H2 TIP3W 244 27.809 28.405 61.257 0.00 0.00 WT1 +ATOM 1607 OH2 TIP3W 245 46.374 1.314 24.145 0.00 0.00 WT1 +ATOM 1608 H1 TIP3W 245 46.193 2.245 24.277 0.00 0.00 WT1 +ATOM 1609 H2 TIP3W 245 47.229 1.295 23.716 0.00 0.00 WT1 +ATOM 1610 OH2 TIP3W 246 38.403 37.756 64.839 0.00 0.00 WT1 +ATOM 1611 H1 TIP3W 246 37.591 38.033 65.264 0.00 0.00 WT1 +ATOM 1612 H2 TIP3W 246 38.579 36.888 65.202 0.00 0.00 WT1 +ATOM 1613 OH2 TIP3W 247 5.907 21.671 9.042 0.00 0.00 WT1 +ATOM 1614 H1 TIP3W 247 5.288 22.325 9.367 0.00 0.00 WT1 +ATOM 1615 H2 TIP3W 247 6.764 21.991 9.323 0.00 0.00 WT1 +ATOM 1616 OH2 TIP3W 248 64.477 69.943 25.545 0.00 0.00 WT1 +ATOM 1617 H1 TIP3W 248 64.611 70.156 26.468 0.00 0.00 WT1 +ATOM 1618 H2 TIP3W 248 63.706 70.450 25.290 0.00 0.00 WT1 +ATOM 1619 OH2 TIP3W 249 15.522 36.584 6.021 0.00 0.00 WT1 +ATOM 1620 H1 TIP3W 249 14.659 36.168 6.021 0.00 0.00 WT1 +ATOM 1621 H2 TIP3W 249 15.795 36.569 6.939 0.00 0.00 WT1 +ATOM 1622 OH2 TIP3W 250 7.079 11.135 18.334 0.00 0.00 WT1 +ATOM 1623 H1 TIP3W 250 6.714 12.014 18.436 0.00 0.00 WT1 +ATOM 1624 H2 TIP3W 250 6.896 10.701 19.167 0.00 0.00 WT1 +ATOM 1625 OH2 TIP3W 251 4.653 34.579 11.184 0.00 0.00 WT1 +ATOM 1626 H1 TIP3W 251 4.342 34.776 12.067 0.00 0.00 WT1 +ATOM 1627 H2 TIP3W 251 5.107 35.374 10.906 0.00 0.00 WT1 +ATOM 1628 OH2 TIP3W 252 16.833 23.805 3.919 0.00 0.00 WT1 +ATOM 1629 H1 TIP3W 252 17.474 24.059 3.255 0.00 0.00 WT1 +ATOM 1630 H2 TIP3W 252 17.157 22.970 4.258 0.00 0.00 WT1 +ATOM 1631 OH2 TIP3W 253 50.463 47.690 67.331 0.00 0.00 WT1 +ATOM 1632 H1 TIP3W 253 50.268 48.387 66.705 0.00 0.00 WT1 +ATOM 1633 H2 TIP3W 253 49.969 46.935 67.011 0.00 0.00 WT1 +ATOM 1634 OH2 TIP3W 254 9.944 24.170 34.315 0.00 0.00 WT1 +ATOM 1635 H1 TIP3W 254 9.740 24.556 33.463 0.00 0.00 WT1 +ATOM 1636 H2 TIP3W 254 9.643 23.264 34.245 0.00 0.00 WT1 +ATOM 1637 OH2 TIP3W 255 52.801 47.107 41.415 0.00 0.00 WT1 +ATOM 1638 H1 TIP3W 255 52.883 48.010 41.107 0.00 0.00 WT1 +ATOM 1639 H2 TIP3W 255 52.996 47.154 42.351 0.00 0.00 WT1 +ATOM 1640 OH2 TIP3W 256 60.290 33.372 41.423 0.00 0.00 WT1 +ATOM 1641 H1 TIP3W 256 59.941 34.152 40.992 0.00 0.00 WT1 +ATOM 1642 H2 TIP3W 256 60.267 33.582 42.356 0.00 0.00 WT1 +ATOM 1643 OH2 TIP3W 257 3.716 52.439 41.537 0.00 0.00 WT1 +ATOM 1644 H1 TIP3W 257 2.886 51.984 41.399 0.00 0.00 WT1 +ATOM 1645 H2 TIP3W 257 3.526 53.082 42.220 0.00 0.00 WT1 +ATOM 1646 OH2 TIP3W 258 10.834 12.255 62.724 0.00 0.00 WT1 +ATOM 1647 H1 TIP3W 258 10.392 12.764 62.045 0.00 0.00 WT1 +ATOM 1648 H2 TIP3W 258 10.797 12.811 63.503 0.00 0.00 WT1 +ATOM 1649 OH2 TIP3W 259 40.068 47.028 43.766 0.00 0.00 WT1 +ATOM 1650 H1 TIP3W 259 39.478 46.813 44.489 0.00 0.00 WT1 +ATOM 1651 H2 TIP3W 259 39.900 46.350 43.111 0.00 0.00 WT1 +ATOM 1652 OH2 TIP3W 260 43.711 34.512 62.256 0.00 0.00 WT1 +ATOM 1653 H1 TIP3W 260 43.663 33.739 62.818 0.00 0.00 WT1 +ATOM 1654 H2 TIP3W 260 44.628 34.782 62.298 0.00 0.00 WT1 +ATOM 1655 OH2 TIP3W 261 10.160 19.034 44.909 0.00 0.00 WT1 +ATOM 1656 H1 TIP3W 261 10.966 18.530 45.015 0.00 0.00 WT1 +ATOM 1657 H2 TIP3W 261 10.269 19.489 44.074 0.00 0.00 WT1 +ATOM 1658 OH2 TIP3W 262 54.452 44.032 68.086 0.00 0.00 WT1 +ATOM 1659 H1 TIP3W 262 54.612 43.179 68.491 0.00 0.00 WT1 +ATOM 1660 H2 TIP3W 262 53.576 44.279 68.385 0.00 0.00 WT1 +ATOM 1661 OH2 TIP3W 263 7.979 10.932 35.263 0.00 0.00 WT1 +ATOM 1662 H1 TIP3W 263 8.187 11.793 35.625 0.00 0.00 WT1 +ATOM 1663 H2 TIP3W 263 8.390 10.312 35.865 0.00 0.00 WT1 +ATOM 1664 OH2 TIP3W 264 57.961 35.113 28.636 0.00 0.00 WT1 +ATOM 1665 H1 TIP3W 264 57.084 35.486 28.726 0.00 0.00 WT1 +ATOM 1666 H2 TIP3W 264 58.480 35.556 29.307 0.00 0.00 WT1 +ATOM 1667 OH2 TIP3W 265 22.956 10.282 23.632 0.00 0.00 WT1 +ATOM 1668 H1 TIP3W 265 22.310 9.722 23.203 0.00 0.00 WT1 +ATOM 1669 H2 TIP3W 265 22.811 10.142 24.568 0.00 0.00 WT1 +ATOM 1670 OH2 TIP3W 266 49.790 16.598 32.619 0.00 0.00 WT1 +ATOM 1671 H1 TIP3W 266 50.346 17.228 33.078 0.00 0.00 WT1 +ATOM 1672 H2 TIP3W 266 49.401 17.099 31.902 0.00 0.00 WT1 +ATOM 1673 OH2 TIP3W 267 5.174 48.262 60.907 0.00 0.00 WT1 +ATOM 1674 H1 TIP3W 267 4.354 48.654 60.604 0.00 0.00 WT1 +ATOM 1675 H2 TIP3W 267 5.031 48.100 61.840 0.00 0.00 WT1 +ATOM 1676 OH2 TIP3W 268 17.874 44.982 68.166 0.00 0.00 WT1 +ATOM 1677 H1 TIP3W 268 17.826 44.314 68.851 0.00 0.00 WT1 +ATOM 1678 H2 TIP3W 268 16.978 45.056 67.840 0.00 0.00 WT1 +ATOM 1679 OH2 TIP3W 269 43.947 18.405 65.595 0.00 0.00 WT1 +ATOM 1680 H1 TIP3W 269 44.304 19.287 65.697 0.00 0.00 WT1 +ATOM 1681 H2 TIP3W 269 43.380 18.285 66.357 0.00 0.00 WT1 +ATOM 1682 OH2 TIP3W 270 70.828 17.208 19.990 0.00 0.00 WT1 +ATOM 1683 H1 TIP3W 270 71.387 16.693 20.571 0.00 0.00 WT1 +ATOM 1684 H2 TIP3W 270 70.068 16.649 19.829 0.00 0.00 WT1 +ATOM 1685 OH2 TIP3W 271 41.182 65.579 33.347 0.00 0.00 WT1 +ATOM 1686 H1 TIP3W 271 41.875 66.222 33.199 0.00 0.00 WT1 +ATOM 1687 H2 TIP3W 271 40.858 65.772 34.226 0.00 0.00 WT1 +ATOM 1688 OH2 TIP3W 272 49.598 11.634 36.511 0.00 0.00 WT1 +ATOM 1689 H1 TIP3W 272 50.170 10.883 36.353 0.00 0.00 WT1 +ATOM 1690 H2 TIP3W 272 48.854 11.272 36.993 0.00 0.00 WT1 +ATOM 1691 OH2 TIP3W 273 3.930 4.628 17.181 0.00 0.00 WT1 +ATOM 1692 H1 TIP3W 273 2.982 4.731 17.267 0.00 0.00 WT1 +ATOM 1693 H2 TIP3W 273 4.292 5.117 17.920 0.00 0.00 WT1 +ATOM 1694 OH2 TIP3W 274 11.949 12.633 9.078 0.00 0.00 WT1 +ATOM 1695 H1 TIP3W 274 12.651 13.221 9.356 0.00 0.00 WT1 +ATOM 1696 H2 TIP3W 274 11.814 12.841 8.154 0.00 0.00 WT1 +ATOM 1697 OH2 TIP3W 275 15.324 27.728 6.466 0.00 0.00 WT1 +ATOM 1698 H1 TIP3W 275 16.272 27.620 6.538 0.00 0.00 WT1 +ATOM 1699 H2 TIP3W 275 15.177 28.661 6.622 0.00 0.00 WT1 +ATOM 1700 OH2 TIP3W 276 16.771 3.739 31.675 0.00 0.00 WT1 +ATOM 1701 H1 TIP3W 276 16.588 2.803 31.760 0.00 0.00 WT1 +ATOM 1702 H2 TIP3W 276 16.404 4.128 32.469 0.00 0.00 WT1 +ATOM 1703 OH2 TIP3W 277 53.839 65.144 1.553 0.00 0.00 WT1 +ATOM 1704 H1 TIP3W 277 53.871 65.049 0.601 0.00 0.00 WT1 +ATOM 1705 H2 TIP3W 277 54.180 64.314 1.888 0.00 0.00 WT1 +ATOM 1706 OH2 TIP3W 278 25.099 7.355 6.334 0.00 0.00 WT1 +ATOM 1707 H1 TIP3W 278 25.578 7.624 5.550 0.00 0.00 WT1 +ATOM 1708 H2 TIP3W 278 24.831 8.177 6.745 0.00 0.00 WT1 +ATOM 1709 OH2 TIP3W 279 39.306 13.996 66.055 0.00 0.00 WT1 +ATOM 1710 H1 TIP3W 279 39.399 14.112 65.110 0.00 0.00 WT1 +ATOM 1711 H2 TIP3W 279 40.040 14.482 66.431 0.00 0.00 WT1 +ATOM 1712 OH2 TIP3W 280 11.869 2.624 53.963 0.00 0.00 WT1 +ATOM 1713 H1 TIP3W 280 11.564 2.413 53.080 0.00 0.00 WT1 +ATOM 1714 H2 TIP3W 280 11.351 3.387 54.220 0.00 0.00 WT1 +ATOM 1715 OH2 TIP3W 281 58.728 56.829 60.293 0.00 0.00 WT1 +ATOM 1716 H1 TIP3W 281 59.283 56.333 59.690 0.00 0.00 WT1 +ATOM 1717 H2 TIP3W 281 58.915 57.746 60.093 0.00 0.00 WT1 +ATOM 1718 OH2 TIP3W 282 40.012 65.862 47.569 0.00 0.00 WT1 +ATOM 1719 H1 TIP3W 282 40.588 66.403 47.028 0.00 0.00 WT1 +ATOM 1720 H2 TIP3W 282 39.602 65.256 46.953 0.00 0.00 WT1 +ATOM 1721 OH2 TIP3W 283 34.205 11.515 33.489 0.00 0.00 WT1 +ATOM 1722 H1 TIP3W 283 34.401 12.361 33.892 0.00 0.00 WT1 +ATOM 1723 H2 TIP3W 283 33.260 11.409 33.601 0.00 0.00 WT1 +ATOM 1724 OH2 TIP3W 284 61.638 59.103 40.412 0.00 0.00 WT1 +ATOM 1725 H1 TIP3W 284 61.208 58.463 39.845 0.00 0.00 WT1 +ATOM 1726 H2 TIP3W 284 61.504 58.767 41.298 0.00 0.00 WT1 +ATOM 1727 OH2 TIP3W 285 69.871 66.481 33.711 0.00 0.00 WT1 +ATOM 1728 H1 TIP3W 285 69.274 66.637 32.980 0.00 0.00 WT1 +ATOM 1729 H2 TIP3W 285 70.732 66.390 33.303 0.00 0.00 WT1 +ATOM 1730 OH2 TIP3W 286 65.520 52.076 61.653 0.00 0.00 WT1 +ATOM 1731 H1 TIP3W 286 65.613 51.885 60.720 0.00 0.00 WT1 +ATOM 1732 H2 TIP3W 286 66.362 51.829 62.034 0.00 0.00 WT1 +ATOM 1733 OH2 TIP3W 287 44.524 11.731 56.572 0.00 0.00 WT1 +ATOM 1734 H1 TIP3W 287 44.685 10.858 56.213 0.00 0.00 WT1 +ATOM 1735 H2 TIP3W 287 43.618 11.926 56.333 0.00 0.00 WT1 +ATOM 1736 OH2 TIP3W 288 63.678 49.112 68.315 0.00 0.00 WT1 +ATOM 1737 H1 TIP3W 288 62.818 48.774 68.064 0.00 0.00 WT1 +ATOM 1738 H2 TIP3W 288 63.580 49.356 69.235 0.00 0.00 WT1 +ATOM 1739 OH2 TIP3W 289 43.563 6.865 57.440 0.00 0.00 WT1 +ATOM 1740 H1 TIP3W 289 42.858 7.504 57.540 0.00 0.00 WT1 +ATOM 1741 H2 TIP3W 289 43.860 6.693 58.333 0.00 0.00 WT1 +ATOM 1742 OH2 TIP3W 290 65.391 12.641 4.598 0.00 0.00 WT1 +ATOM 1743 H1 TIP3W 290 65.113 12.443 5.492 0.00 0.00 WT1 +ATOM 1744 H2 TIP3W 290 64.765 12.174 4.044 0.00 0.00 WT1 +ATOM 1745 OH2 TIP3W 291 46.579 26.537 61.982 0.00 0.00 WT1 +ATOM 1746 H1 TIP3W 291 47.168 25.788 62.069 0.00 0.00 WT1 +ATOM 1747 H2 TIP3W 291 46.145 26.601 62.833 0.00 0.00 WT1 +ATOM 1748 OH2 TIP3W 292 11.364 66.068 64.121 0.00 0.00 WT1 +ATOM 1749 H1 TIP3W 292 11.046 65.188 64.326 0.00 0.00 WT1 +ATOM 1750 H2 TIP3W 292 11.950 65.944 63.375 0.00 0.00 WT1 +ATOM 1751 OH2 TIP3W 293 28.427 46.601 8.424 0.00 0.00 WT1 +ATOM 1752 H1 TIP3W 293 29.145 47.221 8.295 0.00 0.00 WT1 +ATOM 1753 H2 TIP3W 293 27.643 47.148 8.465 0.00 0.00 WT1 +ATOM 1754 OH2 TIP3W 294 18.741 19.534 48.254 0.00 0.00 WT1 +ATOM 1755 H1 TIP3W 294 17.864 19.490 48.635 0.00 0.00 WT1 +ATOM 1756 H2 TIP3W 294 19.330 19.353 48.986 0.00 0.00 WT1 +ATOM 1757 OH2 TIP3W 295 28.399 52.094 24.942 0.00 0.00 WT1 +ATOM 1758 H1 TIP3W 295 29.291 52.352 24.711 0.00 0.00 WT1 +ATOM 1759 H2 TIP3W 295 28.097 52.780 25.537 0.00 0.00 WT1 +ATOM 1760 OH2 TIP3W 296 63.221 57.959 5.077 0.00 0.00 WT1 +ATOM 1761 H1 TIP3W 296 62.853 57.144 5.419 0.00 0.00 WT1 +ATOM 1762 H2 TIP3W 296 63.008 58.615 5.740 0.00 0.00 WT1 +ATOM 1763 OH2 TIP3W 297 34.524 16.746 34.215 0.00 0.00 WT1 +ATOM 1764 H1 TIP3W 297 34.542 15.789 34.236 0.00 0.00 WT1 +ATOM 1765 H2 TIP3W 297 35.295 17.011 34.716 0.00 0.00 WT1 +ATOM 1766 OH2 TIP3W 298 19.925 62.692 15.445 0.00 0.00 WT1 +ATOM 1767 H1 TIP3W 298 19.684 62.870 14.535 0.00 0.00 WT1 +ATOM 1768 H2 TIP3W 298 19.262 63.149 15.962 0.00 0.00 WT1 +ATOM 1769 OH2 TIP3W 299 20.853 8.136 53.376 0.00 0.00 WT1 +ATOM 1770 H1 TIP3W 299 20.418 8.159 54.228 0.00 0.00 WT1 +ATOM 1771 H2 TIP3W 299 20.827 9.042 53.068 0.00 0.00 WT1 +ATOM 1772 OH2 TIP3W 300 37.650 14.404 34.906 0.00 0.00 WT1 +ATOM 1773 H1 TIP3W 300 37.906 13.493 35.047 0.00 0.00 WT1 +ATOM 1774 H2 TIP3W 300 37.048 14.599 35.624 0.00 0.00 WT1 +ATOM 1775 OH2 TIP3W 301 38.961 54.474 64.181 0.00 0.00 WT1 +ATOM 1776 H1 TIP3W 301 38.744 55.319 63.787 0.00 0.00 WT1 +ATOM 1777 H2 TIP3W 301 38.189 54.246 64.699 0.00 0.00 WT1 +ATOM 1778 OH2 TIP3W 302 48.483 40.295 42.132 0.00 0.00 WT1 +ATOM 1779 H1 TIP3W 302 48.120 39.602 41.580 0.00 0.00 WT1 +ATOM 1780 H2 TIP3W 302 49.119 40.739 41.572 0.00 0.00 WT1 +ATOM 1781 OH2 TIP3W 303 28.324 27.094 50.875 0.00 0.00 WT1 +ATOM 1782 H1 TIP3W 303 27.691 27.164 50.161 0.00 0.00 WT1 +ATOM 1783 H2 TIP3W 303 28.583 27.997 51.057 0.00 0.00 WT1 +ATOM 1784 OH2 TIP3W 304 60.753 25.021 66.585 0.00 0.00 WT1 +ATOM 1785 H1 TIP3W 304 61.273 25.570 67.173 0.00 0.00 WT1 +ATOM 1786 H2 TIP3W 304 60.004 25.567 66.346 0.00 0.00 WT1 +ATOM 1787 OH2 TIP3W 305 54.909 19.122 17.611 0.00 0.00 WT1 +ATOM 1788 H1 TIP3W 305 55.749 19.557 17.756 0.00 0.00 WT1 +ATOM 1789 H2 TIP3W 305 54.863 19.000 16.663 0.00 0.00 WT1 +ATOM 1790 OH2 TIP3W 306 27.335 39.528 4.569 0.00 0.00 WT1 +ATOM 1791 H1 TIP3W 306 26.788 38.755 4.710 0.00 0.00 WT1 +ATOM 1792 H2 TIP3W 306 26.716 40.222 4.342 0.00 0.00 WT1 +ATOM 1793 OH2 TIP3W 307 63.222 35.856 23.180 0.00 0.00 WT1 +ATOM 1794 H1 TIP3W 307 63.756 35.166 23.573 0.00 0.00 WT1 +ATOM 1795 H2 TIP3W 307 62.338 35.692 23.508 0.00 0.00 WT1 +ATOM 1796 OH2 TIP3W 308 42.258 54.169 24.849 0.00 0.00 WT1 +ATOM 1797 H1 TIP3W 308 41.518 54.575 24.397 0.00 0.00 WT1 +ATOM 1798 H2 TIP3W 308 42.584 53.512 24.233 0.00 0.00 WT1 +ATOM 1799 OH2 TIP3W 309 19.373 33.213 57.818 0.00 0.00 WT1 +ATOM 1800 H1 TIP3W 309 19.567 33.713 57.025 0.00 0.00 WT1 +ATOM 1801 H2 TIP3W 309 18.489 33.486 58.064 0.00 0.00 WT1 +ATOM 1802 OH2 TIP3W 310 23.193 64.959 50.589 0.00 0.00 WT1 +ATOM 1803 H1 TIP3W 310 22.755 64.685 49.783 0.00 0.00 WT1 +ATOM 1804 H2 TIP3W 310 23.019 65.898 50.651 0.00 0.00 WT1 +ATOM 1805 OH2 TIP3W 311 60.851 4.766 26.729 0.00 0.00 WT1 +ATOM 1806 H1 TIP3W 311 60.508 5.600 27.051 0.00 0.00 WT1 +ATOM 1807 H2 TIP3W 311 61.382 5.003 25.968 0.00 0.00 WT1 +ATOM 1808 OH2 TIP3W 312 17.194 55.320 7.851 0.00 0.00 WT1 +ATOM 1809 H1 TIP3W 312 17.762 54.572 7.665 0.00 0.00 WT1 +ATOM 1810 H2 TIP3W 312 17.758 55.941 8.311 0.00 0.00 WT1 +ATOM 1811 OH2 TIP3W 313 35.887 63.887 57.381 0.00 0.00 WT1 +ATOM 1812 H1 TIP3W 313 35.833 62.955 57.169 0.00 0.00 WT1 +ATOM 1813 H2 TIP3W 313 36.175 63.908 58.294 0.00 0.00 WT1 +ATOM 1814 OH2 TIP3W 314 13.048 18.180 69.687 0.00 0.00 WT1 +ATOM 1815 H1 TIP3W 314 12.899 18.121 70.630 0.00 0.00 WT1 +ATOM 1816 H2 TIP3W 314 12.185 18.366 69.318 0.00 0.00 WT1 +ATOM 1817 OH2 TIP3W 316 17.805 38.575 67.492 0.00 0.00 WT1 +ATOM 1818 H1 TIP3W 316 17.264 38.115 66.851 0.00 0.00 WT1 +ATOM 1819 H2 TIP3W 316 18.028 39.404 67.068 0.00 0.00 WT1 +ATOM 1820 OH2 TIP3W 317 58.955 19.835 48.357 0.00 0.00 WT1 +ATOM 1821 H1 TIP3W 317 58.933 20.133 49.266 0.00 0.00 WT1 +ATOM 1822 H2 TIP3W 317 58.076 20.016 48.024 0.00 0.00 WT1 +ATOM 1823 OH2 TIP3W 318 57.844 30.914 42.725 0.00 0.00 WT1 +ATOM 1824 H1 TIP3W 318 57.660 31.253 41.849 0.00 0.00 WT1 +ATOM 1825 H2 TIP3W 318 58.047 31.692 43.245 0.00 0.00 WT1 +ATOM 1826 OH2 TIP3W 319 54.864 30.519 44.086 0.00 0.00 WT1 +ATOM 1827 H1 TIP3W 319 55.575 31.089 44.377 0.00 0.00 WT1 +ATOM 1828 H2 TIP3W 319 54.082 31.070 44.128 0.00 0.00 WT1 +ATOM 1829 OH2 TIP3W 320 26.655 3.222 37.306 0.00 0.00 WT1 +ATOM 1830 H1 TIP3W 320 26.030 2.502 37.223 0.00 0.00 WT1 +ATOM 1831 H2 TIP3W 320 26.117 4.013 37.265 0.00 0.00 WT1 +ATOM 1832 OH2 TIP3W 321 53.155 8.595 46.936 0.00 0.00 WT1 +ATOM 1833 H1 TIP3W 321 52.375 8.707 47.479 0.00 0.00 WT1 +ATOM 1834 H2 TIP3W 321 53.164 9.365 46.367 0.00 0.00 WT1 +ATOM 1835 OH2 TIP3W 322 68.448 35.699 61.641 0.00 0.00 WT1 +ATOM 1836 H1 TIP3W 322 69.362 35.692 61.357 0.00 0.00 WT1 +ATOM 1837 H2 TIP3W 322 68.078 34.894 61.280 0.00 0.00 WT1 +ATOM 1838 OH2 TIP3W 324 13.096 63.859 51.344 0.00 0.00 WT1 +ATOM 1839 H1 TIP3W 324 12.941 63.264 50.611 0.00 0.00 WT1 +ATOM 1840 H2 TIP3W 324 12.307 63.791 51.880 0.00 0.00 WT1 +ATOM 1841 OH2 TIP3W 325 60.510 17.653 40.120 0.00 0.00 WT1 +ATOM 1842 H1 TIP3W 325 59.671 17.257 40.358 0.00 0.00 WT1 +ATOM 1843 H2 TIP3W 325 60.353 18.052 39.264 0.00 0.00 WT1 +ATOM 1844 OH2 TIP3W 326 10.649 24.486 22.797 0.00 0.00 WT1 +ATOM 1845 H1 TIP3W 326 10.866 24.419 21.867 0.00 0.00 WT1 +ATOM 1846 H2 TIP3W 326 11.372 24.045 23.244 0.00 0.00 WT1 +ATOM 1847 OH2 TIP3W 327 58.778 13.388 34.104 0.00 0.00 WT1 +ATOM 1848 H1 TIP3W 327 58.196 12.635 34.208 0.00 0.00 WT1 +ATOM 1849 H2 TIP3W 327 59.257 13.211 33.295 0.00 0.00 WT1 +ATOM 1850 OH2 TIP3W 328 44.442 41.092 55.933 0.00 0.00 WT1 +ATOM 1851 H1 TIP3W 328 44.712 41.527 55.124 0.00 0.00 WT1 +ATOM 1852 H2 TIP3W 328 43.890 40.366 55.643 0.00 0.00 WT1 +ATOM 1853 OH2 TIP3W 329 62.512 60.471 14.734 0.00 0.00 WT1 +ATOM 1854 H1 TIP3W 329 62.625 61.057 15.482 0.00 0.00 WT1 +ATOM 1855 H2 TIP3W 329 63.362 60.043 14.634 0.00 0.00 WT1 +ATOM 1856 OH2 TIP3W 330 12.283 56.467 8.984 0.00 0.00 WT1 +ATOM 1857 H1 TIP3W 330 12.159 55.811 9.670 0.00 0.00 WT1 +ATOM 1858 H2 TIP3W 330 11.398 56.762 8.771 0.00 0.00 WT1 +ATOM 1859 OH2 TIP3W 331 47.208 27.331 4.518 0.00 0.00 WT1 +ATOM 1860 H1 TIP3W 331 46.273 27.226 4.697 0.00 0.00 WT1 +ATOM 1861 H2 TIP3W 331 47.619 26.577 4.942 0.00 0.00 WT1 +ATOM 1862 OH2 TIP3W 332 65.577 55.234 8.351 0.00 0.00 WT1 +ATOM 1863 H1 TIP3W 332 64.982 54.498 8.210 0.00 0.00 WT1 +ATOM 1864 H2 TIP3W 332 65.660 55.298 9.302 0.00 0.00 WT1 +ATOM 1865 OH2 TIP3W 333 1.696 32.918 66.541 0.00 0.00 WT1 +ATOM 1866 H1 TIP3W 333 1.247 33.450 67.197 0.00 0.00 WT1 +ATOM 1867 H2 TIP3W 333 2.481 32.600 66.986 0.00 0.00 WT1 +ATOM 1868 OH2 TIP3W 334 69.817 37.990 28.124 0.00 0.00 WT1 +ATOM 1869 H1 TIP3W 334 69.218 38.175 28.848 0.00 0.00 WT1 +ATOM 1870 H2 TIP3W 334 69.612 38.656 27.467 0.00 0.00 WT1 +ATOM 1871 OH2 TIP3W 335 67.510 63.502 65.768 0.00 0.00 WT1 +ATOM 1872 H1 TIP3W 335 68.345 63.694 65.340 0.00 0.00 WT1 +ATOM 1873 H2 TIP3W 335 67.020 62.993 65.123 0.00 0.00 WT1 +ATOM 1874 OH2 TIP3W 336 34.689 2.897 63.337 0.00 0.00 WT1 +ATOM 1875 H1 TIP3W 336 34.982 3.387 64.106 0.00 0.00 WT1 +ATOM 1876 H2 TIP3W 336 33.735 2.964 63.359 0.00 0.00 WT1 +ATOM 1877 OH2 TIP3W 337 26.537 51.594 22.207 0.00 0.00 WT1 +ATOM 1878 H1 TIP3W 337 26.409 50.858 22.806 0.00 0.00 WT1 +ATOM 1879 H2 TIP3W 337 25.865 52.227 22.458 0.00 0.00 WT1 +ATOM 1880 OH2 TIP3W 338 11.193 18.167 41.042 0.00 0.00 WT1 +ATOM 1881 H1 TIP3W 338 12.147 18.239 41.068 0.00 0.00 WT1 +ATOM 1882 H2 TIP3W 338 10.991 17.980 40.125 0.00 0.00 WT1 +ATOM 1883 OH2 TIP3W 339 6.609 60.423 9.664 0.00 0.00 WT1 +ATOM 1884 H1 TIP3W 339 6.716 61.186 10.231 0.00 0.00 WT1 +ATOM 1885 H2 TIP3W 339 7.490 60.058 9.583 0.00 0.00 WT1 +ATOM 1886 OH2 TIP3W 340 57.488 69.171 20.792 0.00 0.00 WT1 +ATOM 1887 H1 TIP3W 340 57.293 68.339 21.223 0.00 0.00 WT1 +ATOM 1888 H2 TIP3W 340 57.892 68.922 19.961 0.00 0.00 WT1 +ATOM 1889 OH2 TIP3W 341 58.627 26.948 27.221 0.00 0.00 WT1 +ATOM 1890 H1 TIP3W 341 58.205 27.477 27.898 0.00 0.00 WT1 +ATOM 1891 H2 TIP3W 341 59.564 27.067 27.372 0.00 0.00 WT1 +ATOM 1892 OH2 TIP3W 342 12.139 5.989 64.417 0.00 0.00 WT1 +ATOM 1893 H1 TIP3W 342 13.062 5.796 64.257 0.00 0.00 WT1 +ATOM 1894 H2 TIP3W 342 11.695 5.721 63.612 0.00 0.00 WT1 +ATOM 1895 OH2 TIP3W 343 12.712 25.393 15.767 0.00 0.00 WT1 +ATOM 1896 H1 TIP3W 343 12.367 25.235 14.888 0.00 0.00 WT1 +ATOM 1897 H2 TIP3W 343 12.153 26.083 16.124 0.00 0.00 WT1 +ATOM 1898 OH2 TIP3W 344 12.459 34.320 12.606 0.00 0.00 WT1 +ATOM 1899 H1 TIP3W 344 11.646 33.925 12.290 0.00 0.00 WT1 +ATOM 1900 H2 TIP3W 344 12.622 33.892 13.447 0.00 0.00 WT1 +ATOM 1901 OH2 TIP3W 345 46.348 18.554 2.158 0.00 0.00 WT1 +ATOM 1902 H1 TIP3W 345 46.422 19.020 1.325 0.00 0.00 WT1 +ATOM 1903 H2 TIP3W 345 47.064 18.899 2.691 0.00 0.00 WT1 +ATOM 1904 OH2 TIP3W 346 36.220 8.784 57.743 0.00 0.00 WT1 +ATOM 1905 H1 TIP3W 346 35.409 9.113 58.132 0.00 0.00 WT1 +ATOM 1906 H2 TIP3W 346 36.623 9.554 57.342 0.00 0.00 WT1 +ATOM 1907 OH2 TIP3W 347 38.662 13.602 68.686 0.00 0.00 WT1 +ATOM 1908 H1 TIP3W 347 37.896 14.067 69.023 0.00 0.00 WT1 +ATOM 1909 H2 TIP3W 347 38.746 13.902 67.781 0.00 0.00 WT1 +ATOM 1910 OH2 TIP3W 348 47.226 60.340 64.250 0.00 0.00 WT1 +ATOM 1911 H1 TIP3W 348 46.923 59.463 64.482 0.00 0.00 WT1 +ATOM 1912 H2 TIP3W 348 48.177 60.302 64.358 0.00 0.00 WT1 +ATOM 1913 OH2 TIP3W 349 51.605 53.935 20.586 0.00 0.00 WT1 +ATOM 1914 H1 TIP3W 349 52.146 54.374 19.930 0.00 0.00 WT1 +ATOM 1915 H2 TIP3W 349 51.107 53.285 20.090 0.00 0.00 WT1 +ATOM 1916 OH2 TIP3W 350 20.791 70.441 45.465 0.00 0.00 WT1 +ATOM 1917 H1 TIP3W 350 20.100 71.019 45.142 0.00 0.00 WT1 +ATOM 1918 H2 TIP3W 350 20.391 69.975 46.200 0.00 0.00 WT1 +ATOM 1919 OH2 TIP3W 351 47.196 50.744 36.248 0.00 0.00 WT1 +ATOM 1920 H1 TIP3W 351 47.539 51.505 36.716 0.00 0.00 WT1 +ATOM 1921 H2 TIP3W 351 47.604 49.993 36.680 0.00 0.00 WT1 +ATOM 1922 OH2 TIP3W 352 20.759 11.127 64.793 0.00 0.00 WT1 +ATOM 1923 H1 TIP3W 352 21.232 10.576 64.170 0.00 0.00 WT1 +ATOM 1924 H2 TIP3W 352 20.080 11.552 64.270 0.00 0.00 WT1 +ATOM 1925 OH2 TIP3W 353 16.873 21.597 40.975 0.00 0.00 WT1 +ATOM 1926 H1 TIP3W 353 16.011 21.259 41.217 0.00 0.00 WT1 +ATOM 1927 H2 TIP3W 353 16.813 22.540 41.128 0.00 0.00 WT1 +ATOM 1928 OH2 TIP3W 354 56.307 64.167 20.093 0.00 0.00 WT1 +ATOM 1929 H1 TIP3W 354 56.349 65.063 20.428 0.00 0.00 WT1 +ATOM 1930 H2 TIP3W 354 56.806 63.650 20.725 0.00 0.00 WT1 +ATOM 1931 OH2 TIP3W 355 46.060 55.166 26.348 0.00 0.00 WT1 +ATOM 1932 H1 TIP3W 355 45.975 55.191 27.301 0.00 0.00 WT1 +ATOM 1933 H2 TIP3W 355 45.568 55.929 26.044 0.00 0.00 WT1 +ATOM 1934 OH2 TIP3W 356 8.395 69.098 4.475 0.00 0.00 WT1 +ATOM 1935 H1 TIP3W 356 9.031 68.649 3.918 0.00 0.00 WT1 +ATOM 1936 H2 TIP3W 356 7.560 68.992 4.019 0.00 0.00 WT1 +ATOM 1937 OH2 TIP3W 357 3.209 42.525 64.441 0.00 0.00 WT1 +ATOM 1938 H1 TIP3W 357 2.754 43.339 64.654 0.00 0.00 WT1 +ATOM 1939 H2 TIP3W 357 2.538 41.974 64.037 0.00 0.00 WT1 +ATOM 1940 OH2 TIP3W 358 2.579 38.201 62.381 0.00 0.00 WT1 +ATOM 1941 H1 TIP3W 358 2.738 39.102 62.098 0.00 0.00 WT1 +ATOM 1942 H2 TIP3W 358 2.093 37.805 61.658 0.00 0.00 WT1 +ATOM 1943 OH2 TIP3W 359 6.249 6.139 66.923 0.00 0.00 WT1 +ATOM 1944 H1 TIP3W 359 6.973 6.105 67.548 0.00 0.00 WT1 +ATOM 1945 H2 TIP3W 359 5.733 5.354 67.111 0.00 0.00 WT1 +ATOM 1946 OH2 TIP3W 360 23.778 67.386 12.785 0.00 0.00 WT1 +ATOM 1947 H1 TIP3W 360 23.657 67.070 11.889 0.00 0.00 WT1 +ATOM 1948 H2 TIP3W 360 24.381 68.125 12.700 0.00 0.00 WT1 +ATOM 1949 OH2 TIP3W 361 12.650 23.023 39.616 0.00 0.00 WT1 +ATOM 1950 H1 TIP3W 361 12.236 23.024 38.753 0.00 0.00 WT1 +ATOM 1951 H2 TIP3W 361 12.392 23.858 40.007 0.00 0.00 WT1 +ATOM 1952 OH2 TIP3W 362 18.432 47.959 57.607 0.00 0.00 WT1 +ATOM 1953 H1 TIP3W 362 18.293 48.568 56.882 0.00 0.00 WT1 +ATOM 1954 H2 TIP3W 362 19.115 47.366 57.295 0.00 0.00 WT1 +ATOM 1955 OH2 TIP3W 363 44.437 38.424 24.632 0.00 0.00 WT1 +ATOM 1956 H1 TIP3W 363 45.191 38.836 24.210 0.00 0.00 WT1 +ATOM 1957 H2 TIP3W 363 43.679 38.774 24.163 0.00 0.00 WT1 +ATOM 1958 OH2 TIP3W 364 24.255 34.511 57.023 0.00 0.00 WT1 +ATOM 1959 H1 TIP3W 364 23.846 35.108 56.397 0.00 0.00 WT1 +ATOM 1960 H2 TIP3W 364 24.020 34.865 57.881 0.00 0.00 WT1 +ATOM 1961 OH2 TIP3W 365 52.244 53.294 11.700 0.00 0.00 WT1 +ATOM 1962 H1 TIP3W 365 51.612 53.307 12.419 0.00 0.00 WT1 +ATOM 1963 H2 TIP3W 365 51.791 53.722 10.974 0.00 0.00 WT1 +ATOM 1964 OH2 TIP3W 366 42.121 40.943 11.080 0.00 0.00 WT1 +ATOM 1965 H1 TIP3W 366 41.549 41.123 10.333 0.00 0.00 WT1 +ATOM 1966 H2 TIP3W 366 41.573 41.112 11.847 0.00 0.00 WT1 +ATOM 1967 OH2 TIP3W 367 16.635 40.692 21.060 0.00 0.00 WT1 +ATOM 1968 H1 TIP3W 367 16.549 41.211 21.859 0.00 0.00 WT1 +ATOM 1969 H2 TIP3W 367 16.271 41.250 20.372 0.00 0.00 WT1 +ATOM 1970 OH2 TIP3W 368 20.837 63.255 10.179 0.00 0.00 WT1 +ATOM 1971 H1 TIP3W 368 21.646 62.967 10.602 0.00 0.00 WT1 +ATOM 1972 H2 TIP3W 368 20.962 64.194 10.038 0.00 0.00 WT1 +ATOM 1973 OH2 TIP3W 369 12.988 66.291 44.103 0.00 0.00 WT1 +ATOM 1974 H1 TIP3W 369 13.511 65.736 43.525 0.00 0.00 WT1 +ATOM 1975 H2 TIP3W 369 13.625 66.688 44.696 0.00 0.00 WT1 +ATOM 1976 OH2 TIP3W 370 15.698 48.392 19.026 0.00 0.00 WT1 +ATOM 1977 H1 TIP3W 370 14.859 48.250 18.588 0.00 0.00 WT1 +ATOM 1978 H2 TIP3W 370 15.535 48.159 19.940 0.00 0.00 WT1 +ATOM 1979 OH2 TIP3W 371 7.114 22.466 59.493 0.00 0.00 WT1 +ATOM 1980 H1 TIP3W 371 6.919 22.887 60.330 0.00 0.00 WT1 +ATOM 1981 H2 TIP3W 371 7.866 21.903 59.678 0.00 0.00 WT1 +ATOM 1982 OH2 TIP3W 372 64.319 0.271 12.365 0.00 0.00 WT1 +ATOM 1983 H1 TIP3W 372 64.961 0.903 12.689 0.00 0.00 WT1 +ATOM 1984 H2 TIP3W 372 63.699 0.167 13.086 0.00 0.00 WT1 +ATOM 1985 OH2 TIP3W 373 39.806 41.166 17.077 0.00 0.00 WT1 +ATOM 1986 H1 TIP3W 373 40.613 41.386 17.542 0.00 0.00 WT1 +ATOM 1987 H2 TIP3W 373 39.566 41.972 16.618 0.00 0.00 WT1 +ATOM 1988 OH2 TIP3W 374 2.855 23.871 22.600 0.00 0.00 WT1 +ATOM 1989 H1 TIP3W 374 2.082 24.301 22.966 0.00 0.00 WT1 +ATOM 1990 H2 TIP3W 374 3.528 23.976 23.272 0.00 0.00 WT1 +ATOM 1991 OH2 TIP3W 375 22.147 35.150 22.102 0.00 0.00 WT1 +ATOM 1992 H1 TIP3W 375 22.201 34.337 22.604 0.00 0.00 WT1 +ATOM 1993 H2 TIP3W 375 21.638 34.918 21.325 0.00 0.00 WT1 +ATOM 1994 OH2 TIP3W 376 12.257 11.251 1.915 0.00 0.00 WT1 +ATOM 1995 H1 TIP3W 376 12.222 12.206 1.972 0.00 0.00 WT1 +ATOM 1996 H2 TIP3W 376 12.014 11.055 1.010 0.00 0.00 WT1 +ATOM 1997 OH2 TIP3W 377 56.806 36.589 19.633 0.00 0.00 WT1 +ATOM 1998 H1 TIP3W 377 56.044 37.117 19.392 0.00 0.00 WT1 +ATOM 1999 H2 TIP3W 377 57.044 36.897 20.507 0.00 0.00 WT1 +ATOM 2000 OH2 TIP3W 378 42.713 18.761 11.165 0.00 0.00 WT1 +ATOM 2001 H1 TIP3W 378 42.416 18.962 10.278 0.00 0.00 WT1 +ATOM 2002 H2 TIP3W 378 43.334 18.042 11.053 0.00 0.00 WT1 +ATOM 2003 OH2 TIP3W 379 57.822 62.267 28.678 0.00 0.00 WT1 +ATOM 2004 H1 TIP3W 379 57.342 62.822 29.293 0.00 0.00 WT1 +ATOM 2005 H2 TIP3W 379 58.607 62.002 29.156 0.00 0.00 WT1 +ATOM 2006 OH2 TIP3W 380 21.623 63.501 69.766 0.00 0.00 WT1 +ATOM 2007 H1 TIP3W 380 20.692 63.719 69.724 0.00 0.00 WT1 +ATOM 2008 H2 TIP3W 380 21.719 63.020 70.588 0.00 0.00 WT1 +ATOM 2009 OH2 TIP3W 381 61.892 41.385 6.463 0.00 0.00 WT1 +ATOM 2010 H1 TIP3W 381 62.330 40.605 6.804 0.00 0.00 WT1 +ATOM 2011 H2 TIP3W 381 61.120 41.048 6.009 0.00 0.00 WT1 +ATOM 2012 OH2 TIP3W 382 43.002 60.287 15.986 0.00 0.00 WT1 +ATOM 2013 H1 TIP3W 382 42.351 60.286 15.284 0.00 0.00 WT1 +ATOM 2014 H2 TIP3W 382 43.735 60.792 15.633 0.00 0.00 WT1 +ATOM 2015 OH2 TIP3W 383 36.365 5.187 9.752 0.00 0.00 WT1 +ATOM 2016 H1 TIP3W 383 35.644 5.461 9.184 0.00 0.00 WT1 +ATOM 2017 H2 TIP3W 383 36.714 6.005 10.107 0.00 0.00 WT1 +ATOM 2018 OH2 TIP3W 384 9.015 20.504 17.357 0.00 0.00 WT1 +ATOM 2019 H1 TIP3W 384 9.003 19.975 16.560 0.00 0.00 WT1 +ATOM 2020 H2 TIP3W 384 8.125 20.437 17.703 0.00 0.00 WT1 +ATOM 2021 OH2 TIP3W 385 14.411 21.328 26.528 0.00 0.00 WT1 +ATOM 2022 H1 TIP3W 385 14.589 21.963 25.835 0.00 0.00 WT1 +ATOM 2023 H2 TIP3W 385 14.025 20.579 26.074 0.00 0.00 WT1 +ATOM 2024 OH2 TIP3W 386 10.151 52.727 62.581 0.00 0.00 WT1 +ATOM 2025 H1 TIP3W 386 11.054 52.658 62.269 0.00 0.00 WT1 +ATOM 2026 H2 TIP3W 386 10.040 53.654 62.793 0.00 0.00 WT1 +ATOM 2027 OH2 TIP3W 387 18.989 52.751 48.312 0.00 0.00 WT1 +ATOM 2028 H1 TIP3W 387 19.875 52.631 47.971 0.00 0.00 WT1 +ATOM 2029 H2 TIP3W 387 18.568 53.339 47.685 0.00 0.00 WT1 +ATOM 2030 OH2 TIP3W 388 13.694 37.952 51.010 0.00 0.00 WT1 +ATOM 2031 H1 TIP3W 388 13.080 37.644 50.344 0.00 0.00 WT1 +ATOM 2032 H2 TIP3W 388 14.103 38.725 50.621 0.00 0.00 WT1 +ATOM 2033 OH2 TIP3W 389 36.106 66.668 69.742 0.00 0.00 WT1 +ATOM 2034 H1 TIP3W 389 36.434 66.458 70.616 0.00 0.00 WT1 +ATOM 2035 H2 TIP3W 389 36.098 65.830 69.280 0.00 0.00 WT1 +ATOM 2036 OH2 TIP3W 390 17.213 22.088 8.266 0.00 0.00 WT1 +ATOM 2037 H1 TIP3W 390 17.207 22.961 7.874 0.00 0.00 WT1 +ATOM 2038 H2 TIP3W 390 16.904 21.509 7.570 0.00 0.00 WT1 +ATOM 2039 OH2 TIP3W 391 50.359 25.885 7.641 0.00 0.00 WT1 +ATOM 2040 H1 TIP3W 391 50.638 26.792 7.769 0.00 0.00 WT1 +ATOM 2041 H2 TIP3W 391 51.153 25.369 7.778 0.00 0.00 WT1 +ATOM 2042 OH2 TIP3W 392 3.351 52.626 13.438 0.00 0.00 WT1 +ATOM 2043 H1 TIP3W 392 3.521 51.733 13.738 0.00 0.00 WT1 +ATOM 2044 H2 TIP3W 392 2.611 52.921 13.969 0.00 0.00 WT1 +ATOM 2045 OH2 TIP3W 393 34.390 60.564 24.018 0.00 0.00 WT1 +ATOM 2046 H1 TIP3W 393 33.518 60.931 23.877 0.00 0.00 WT1 +ATOM 2047 H2 TIP3W 393 34.412 60.349 24.951 0.00 0.00 WT1 +ATOM 2048 OH2 TIP3W 394 68.652 51.298 59.847 0.00 0.00 WT1 +ATOM 2049 H1 TIP3W 394 67.828 51.787 59.867 0.00 0.00 WT1 +ATOM 2050 H2 TIP3W 394 69.317 51.958 59.648 0.00 0.00 WT1 +ATOM 2051 OH2 TIP3W 395 41.977 56.657 4.002 0.00 0.00 WT1 +ATOM 2052 H1 TIP3W 395 42.055 56.436 4.930 0.00 0.00 WT1 +ATOM 2053 H2 TIP3W 395 42.080 55.821 3.546 0.00 0.00 WT1 +ATOM 2054 OH2 TIP3W 396 58.964 50.036 1.265 0.00 0.00 WT1 +ATOM 2055 H1 TIP3W 396 58.607 50.908 1.101 0.00 0.00 WT1 +ATOM 2056 H2 TIP3W 396 58.852 49.570 0.436 0.00 0.00 WT1 +ATOM 2057 OH2 TIP3W 397 48.396 8.655 28.105 0.00 0.00 WT1 +ATOM 2058 H1 TIP3W 397 48.012 8.647 27.228 0.00 0.00 WT1 +ATOM 2059 H2 TIP3W 397 47.709 9.016 28.665 0.00 0.00 WT1 +ATOM 2060 OH2 TIP3W 399 26.925 33.853 66.966 0.00 0.00 WT1 +ATOM 2061 H1 TIP3W 399 26.531 34.367 66.261 0.00 0.00 WT1 +ATOM 2062 H2 TIP3W 399 27.865 34.013 66.884 0.00 0.00 WT1 +ATOM 2063 OH2 TIP3W 400 28.992 49.698 15.404 0.00 0.00 WT1 +ATOM 2064 H1 TIP3W 400 28.109 49.892 15.088 0.00 0.00 WT1 +ATOM 2065 H2 TIP3W 400 28.869 49.001 16.048 0.00 0.00 WT1 +ATOM 2066 OH2 TIP3W 401 32.217 26.813 41.648 0.00 0.00 WT1 +ATOM 2067 H1 TIP3W 401 31.650 27.410 42.136 0.00 0.00 WT1 +ATOM 2068 H2 TIP3W 401 32.068 27.037 40.729 0.00 0.00 WT1 +ATOM 2069 OH2 TIP3W 402 20.582 23.122 39.287 0.00 0.00 WT1 +ATOM 2070 H1 TIP3W 402 20.504 22.897 40.214 0.00 0.00 WT1 +ATOM 2071 H2 TIP3W 402 20.560 24.079 39.269 0.00 0.00 WT1 +ATOM 2072 OH2 TIP3W 403 52.375 19.415 27.197 0.00 0.00 WT1 +ATOM 2073 H1 TIP3W 403 52.018 18.531 27.275 0.00 0.00 WT1 +ATOM 2074 H2 TIP3W 403 52.644 19.486 26.281 0.00 0.00 WT1 +ATOM 2075 OH2 TIP3W 404 39.344 34.717 68.825 0.00 0.00 WT1 +ATOM 2076 H1 TIP3W 404 40.227 35.016 69.040 0.00 0.00 WT1 +ATOM 2077 H2 TIP3W 404 38.995 34.386 69.652 0.00 0.00 WT1 +ATOM 2078 OH2 TIP3W 405 32.397 53.331 40.651 0.00 0.00 WT1 +ATOM 2079 H1 TIP3W 405 31.692 52.683 40.660 0.00 0.00 WT1 +ATOM 2080 H2 TIP3W 405 33.119 52.905 41.112 0.00 0.00 WT1 +ATOM 2081 OH2 TIP3W 406 36.156 8.561 15.983 0.00 0.00 WT1 +ATOM 2082 H1 TIP3W 406 36.388 9.062 16.766 0.00 0.00 WT1 +ATOM 2083 H2 TIP3W 406 35.981 9.226 15.316 0.00 0.00 WT1 +ATOM 2084 OH2 TIP3W 407 43.419 1.714 52.242 0.00 0.00 WT1 +ATOM 2085 H1 TIP3W 407 43.072 1.816 53.129 0.00 0.00 WT1 +ATOM 2086 H2 TIP3W 407 43.808 0.839 52.237 0.00 0.00 WT1 +ATOM 2087 OH2 TIP3W 408 23.456 38.879 52.605 0.00 0.00 WT1 +ATOM 2088 H1 TIP3W 408 23.056 38.587 53.424 0.00 0.00 WT1 +ATOM 2089 H2 TIP3W 408 23.969 39.649 52.850 0.00 0.00 WT1 +ATOM 2090 OH2 TIP3W 409 50.395 3.385 43.657 0.00 0.00 WT1 +ATOM 2091 H1 TIP3W 409 51.251 2.970 43.547 0.00 0.00 WT1 +ATOM 2092 H2 TIP3W 409 50.189 3.741 42.792 0.00 0.00 WT1 +ATOM 2093 OH2 TIP3W 411 41.360 17.819 0.432 0.00 0.00 WT1 +ATOM 2094 H1 TIP3W 411 41.857 17.971 1.236 0.00 0.00 WT1 +ATOM 2095 H2 TIP3W 411 40.505 18.216 0.600 0.00 0.00 WT1 +ATOM 2096 OH2 TIP3W 412 21.401 24.690 41.600 0.00 0.00 WT1 +ATOM 2097 H1 TIP3W 412 21.792 23.819 41.535 0.00 0.00 WT1 +ATOM 2098 H2 TIP3W 412 21.905 25.226 40.987 0.00 0.00 WT1 +ATOM 2099 OH2 TIP3W 413 66.899 4.266 5.491 0.00 0.00 WT1 +ATOM 2100 H1 TIP3W 413 66.962 5.179 5.773 0.00 0.00 WT1 +ATOM 2101 H2 TIP3W 413 66.057 3.967 5.834 0.00 0.00 WT1 +ATOM 2102 OH2 TIP3W 414 27.373 33.485 46.224 0.00 0.00 WT1 +ATOM 2103 H1 TIP3W 414 27.520 32.631 45.817 0.00 0.00 WT1 +ATOM 2104 H2 TIP3W 414 27.076 33.280 47.111 0.00 0.00 WT1 +ATOM 2105 OH2 TIP3W 415 38.144 68.493 42.488 0.00 0.00 WT1 +ATOM 2106 H1 TIP3W 415 37.214 68.521 42.265 0.00 0.00 WT1 +ATOM 2107 H2 TIP3W 415 38.169 68.639 43.434 0.00 0.00 WT1 +ATOM 2108 OH2 TIP3W 417 41.533 1.916 48.172 0.00 0.00 WT1 +ATOM 2109 H1 TIP3W 417 41.924 2.750 48.431 0.00 0.00 WT1 +ATOM 2110 H2 TIP3W 417 41.202 1.542 48.988 0.00 0.00 WT1 +ATOM 2111 OH2 TIP3W 418 10.756 34.818 56.405 0.00 0.00 WT1 +ATOM 2112 H1 TIP3W 418 9.963 35.351 56.453 0.00 0.00 WT1 +ATOM 2113 H2 TIP3W 418 11.453 35.397 56.715 0.00 0.00 WT1 +ATOM 2114 OH2 TIP3W 419 20.523 57.649 54.999 0.00 0.00 WT1 +ATOM 2115 H1 TIP3W 419 21.124 58.013 54.349 0.00 0.00 WT1 +ATOM 2116 H2 TIP3W 419 20.005 58.398 55.293 0.00 0.00 WT1 +ATOM 2117 OH2 TIP3W 420 6.356 15.432 4.187 0.00 0.00 WT1 +ATOM 2118 H1 TIP3W 420 5.754 15.777 3.528 0.00 0.00 WT1 +ATOM 2119 H2 TIP3W 420 6.434 16.135 4.832 0.00 0.00 WT1 +ATOM 2120 OH2 TIP3W 421 5.529 45.074 66.605 0.00 0.00 WT1 +ATOM 2121 H1 TIP3W 421 4.855 44.751 67.203 0.00 0.00 WT1 +ATOM 2122 H2 TIP3W 421 5.770 44.311 66.080 0.00 0.00 WT1 +ATOM 2123 OH2 TIP3W 422 39.238 2.255 44.254 0.00 0.00 WT1 +ATOM 2124 H1 TIP3W 422 38.620 2.886 44.623 0.00 0.00 WT1 +ATOM 2125 H2 TIP3W 422 40.099 2.576 44.524 0.00 0.00 WT1 +ATOM 2126 OH2 TIP3W 423 3.333 5.164 49.408 0.00 0.00 WT1 +ATOM 2127 H1 TIP3W 423 4.205 5.558 49.376 0.00 0.00 WT1 +ATOM 2128 H2 TIP3W 423 2.898 5.480 48.616 0.00 0.00 WT1 +ATOM 2129 OH2 TIP3W 424 10.715 59.671 13.594 0.00 0.00 WT1 +ATOM 2130 H1 TIP3W 424 11.113 60.159 12.873 0.00 0.00 WT1 +ATOM 2131 H2 TIP3W 424 11.052 60.093 14.384 0.00 0.00 WT1 +ATOM 2132 OH2 TIP3W 425 67.886 60.445 41.210 0.00 0.00 WT1 +ATOM 2133 H1 TIP3W 425 67.386 60.200 41.989 0.00 0.00 WT1 +ATOM 2134 H2 TIP3W 425 67.345 60.152 40.476 0.00 0.00 WT1 +ATOM 2135 OH2 TIP3W 426 2.589 34.021 32.429 0.00 0.00 WT1 +ATOM 2136 H1 TIP3W 426 2.357 34.807 31.936 0.00 0.00 WT1 +ATOM 2137 H2 TIP3W 426 1.925 33.963 33.116 0.00 0.00 WT1 +ATOM 2138 OH2 TIP3W 427 58.995 28.434 17.107 0.00 0.00 WT1 +ATOM 2139 H1 TIP3W 427 58.962 29.335 16.787 0.00 0.00 WT1 +ATOM 2140 H2 TIP3W 427 58.079 28.200 17.260 0.00 0.00 WT1 +ATOM 2141 OH2 TIP3W 428 35.364 61.609 37.575 0.00 0.00 WT1 +ATOM 2142 H1 TIP3W 428 36.016 61.355 36.922 0.00 0.00 WT1 +ATOM 2143 H2 TIP3W 428 35.788 62.303 38.080 0.00 0.00 WT1 +ATOM 2144 OH2 TIP3W 429 60.427 3.628 58.736 0.00 0.00 WT1 +ATOM 2145 H1 TIP3W 429 60.236 3.448 59.656 0.00 0.00 WT1 +ATOM 2146 H2 TIP3W 429 60.721 2.788 58.383 0.00 0.00 WT1 +ATOM 2147 OH2 TIP3W 430 8.073 45.391 11.044 0.00 0.00 WT1 +ATOM 2148 H1 TIP3W 430 8.190 46.077 11.701 0.00 0.00 WT1 +ATOM 2149 H2 TIP3W 430 8.931 45.309 10.627 0.00 0.00 WT1 +ATOM 2150 OH2 TIP3W 431 56.609 50.755 13.264 0.00 0.00 WT1 +ATOM 2151 H1 TIP3W 431 57.323 51.265 13.646 0.00 0.00 WT1 +ATOM 2152 H2 TIP3W 431 56.696 50.889 12.320 0.00 0.00 WT1 +ATOM 2153 OH2 TIP3W 432 5.786 15.995 39.671 0.00 0.00 WT1 +ATOM 2154 H1 TIP3W 432 5.771 15.050 39.520 0.00 0.00 WT1 +ATOM 2155 H2 TIP3W 432 6.716 16.214 39.725 0.00 0.00 WT1 +ATOM 2156 OH2 TIP3W 433 2.259 42.205 18.825 0.00 0.00 WT1 +ATOM 2157 H1 TIP3W 433 3.053 42.728 18.715 0.00 0.00 WT1 +ATOM 2158 H2 TIP3W 433 2.343 41.502 18.182 0.00 0.00 WT1 +ATOM 2159 OH2 TIP3W 434 67.251 37.611 46.568 0.00 0.00 WT1 +ATOM 2160 H1 TIP3W 434 68.027 37.579 47.128 0.00 0.00 WT1 +ATOM 2161 H2 TIP3W 434 67.371 36.890 45.950 0.00 0.00 WT1 +ATOM 2162 OH2 TIP3W 435 60.241 55.180 32.607 0.00 0.00 WT1 +ATOM 2163 H1 TIP3W 435 61.098 54.830 32.363 0.00 0.00 WT1 +ATOM 2164 H2 TIP3W 435 60.436 56.007 33.048 0.00 0.00 WT1 +ATOM 2165 OH2 TIP3W 436 14.360 59.972 48.621 0.00 0.00 WT1 +ATOM 2166 H1 TIP3W 436 14.644 59.935 49.534 0.00 0.00 WT1 +ATOM 2167 H2 TIP3W 436 15.135 60.261 48.139 0.00 0.00 WT1 +ATOM 2168 OH2 TIP3W 437 29.968 8.229 27.618 0.00 0.00 WT1 +ATOM 2169 H1 TIP3W 437 30.580 7.565 27.298 0.00 0.00 WT1 +ATOM 2170 H2 TIP3W 437 30.056 8.196 28.570 0.00 0.00 WT1 +ATOM 2171 OH2 TIP3W 438 23.662 46.433 70.513 0.00 0.00 WT1 +ATOM 2172 H1 TIP3W 438 24.109 46.809 69.755 0.00 0.00 WT1 +ATOM 2173 H2 TIP3W 438 23.480 45.528 70.260 0.00 0.00 WT1 +ATOM 2174 OH2 TIP3W 439 50.880 17.160 50.212 0.00 0.00 WT1 +ATOM 2175 H1 TIP3W 439 51.771 17.291 49.887 0.00 0.00 WT1 +ATOM 2176 H2 TIP3W 439 50.790 17.793 50.925 0.00 0.00 WT1 +ATOM 2177 OH2 TIP3W 440 24.653 65.840 14.890 0.00 0.00 WT1 +ATOM 2178 H1 TIP3W 440 24.320 66.312 14.127 0.00 0.00 WT1 +ATOM 2179 H2 TIP3W 440 25.511 65.515 14.616 0.00 0.00 WT1 +ATOM 2180 OH2 TIP3W 441 33.624 19.329 33.212 0.00 0.00 WT1 +ATOM 2181 H1 TIP3W 441 34.039 18.573 33.628 0.00 0.00 WT1 +ATOM 2182 H2 TIP3W 441 33.994 20.086 33.665 0.00 0.00 WT1 +ATOM 2183 OH2 TIP3W 442 2.897 49.318 60.049 0.00 0.00 WT1 +ATOM 2184 H1 TIP3W 442 2.330 49.239 60.817 0.00 0.00 WT1 +ATOM 2185 H2 TIP3W 442 2.349 49.742 59.389 0.00 0.00 WT1 +ATOM 2186 OH2 TIP3W 443 48.758 18.926 30.998 0.00 0.00 WT1 +ATOM 2187 H1 TIP3W 443 49.195 19.360 31.730 0.00 0.00 WT1 +ATOM 2188 H2 TIP3W 443 47.824 19.043 31.172 0.00 0.00 WT1 +ATOM 2189 OH2 TIP3W 444 31.987 30.195 13.610 0.00 0.00 WT1 +ATOM 2190 H1 TIP3W 444 32.014 29.921 12.693 0.00 0.00 WT1 +ATOM 2191 H2 TIP3W 444 31.481 31.007 13.603 0.00 0.00 WT1 +ATOM 2192 OH2 TIP3W 446 15.863 17.372 55.728 0.00 0.00 WT1 +ATOM 2193 H1 TIP3W 446 16.092 17.529 54.812 0.00 0.00 WT1 +ATOM 2194 H2 TIP3W 446 15.807 18.246 56.114 0.00 0.00 WT1 +ATOM 2195 OH2 TIP3W 448 33.861 10.127 14.119 0.00 0.00 WT1 +ATOM 2196 H1 TIP3W 448 34.242 10.564 13.358 0.00 0.00 WT1 +ATOM 2197 H2 TIP3W 448 33.733 9.221 13.837 0.00 0.00 WT1 +ATOM 2198 OH2 TIP3W 450 68.308 37.245 56.245 0.00 0.00 WT1 +ATOM 2199 H1 TIP3W 450 68.462 36.384 56.633 0.00 0.00 WT1 +ATOM 2200 H2 TIP3W 450 69.180 37.564 56.014 0.00 0.00 WT1 +ATOM 2201 OH2 TIP3W 451 46.183 56.744 54.970 0.00 0.00 WT1 +ATOM 2202 H1 TIP3W 451 45.332 57.170 55.067 0.00 0.00 WT1 +ATOM 2203 H2 TIP3W 451 45.975 55.817 54.850 0.00 0.00 WT1 +ATOM 2204 OH2 TIP3W 452 19.936 56.004 30.219 0.00 0.00 WT1 +ATOM 2205 H1 TIP3W 452 19.614 55.827 29.335 0.00 0.00 WT1 +ATOM 2206 H2 TIP3W 452 20.485 55.249 30.430 0.00 0.00 WT1 +ATOM 2207 OH2 TIP3W 453 62.389 39.808 19.827 0.00 0.00 WT1 +ATOM 2208 H1 TIP3W 453 61.628 39.561 20.353 0.00 0.00 WT1 +ATOM 2209 H2 TIP3W 453 63.141 39.506 20.336 0.00 0.00 WT1 +ATOM 2210 OH2 TIP3W 454 22.345 2.480 57.605 0.00 0.00 WT1 +ATOM 2211 H1 TIP3W 454 21.658 3.109 57.825 0.00 0.00 WT1 +ATOM 2212 H2 TIP3W 454 23.040 3.011 57.214 0.00 0.00 WT1 +ATOM 2213 OH2 TIP3W 455 3.633 44.492 61.784 0.00 0.00 WT1 +ATOM 2214 H1 TIP3W 455 3.863 43.565 61.851 0.00 0.00 WT1 +ATOM 2215 H2 TIP3W 455 4.334 44.875 61.255 0.00 0.00 WT1 +ATOM 2216 OH2 TIP3W 456 41.490 22.655 60.495 0.00 0.00 WT1 +ATOM 2217 H1 TIP3W 456 40.692 22.425 60.019 0.00 0.00 WT1 +ATOM 2218 H2 TIP3W 456 42.043 23.086 59.844 0.00 0.00 WT1 +ATOM 2219 OH2 TIP3W 457 18.560 20.297 17.959 0.00 0.00 WT1 +ATOM 2220 H1 TIP3W 457 19.358 19.797 18.129 0.00 0.00 WT1 +ATOM 2221 H2 TIP3W 457 18.449 20.256 17.009 0.00 0.00 WT1 +ATOM 2222 OH2 TIP3W 458 12.925 9.640 35.314 0.00 0.00 WT1 +ATOM 2223 H1 TIP3W 458 12.117 9.131 35.383 0.00 0.00 WT1 +ATOM 2224 H2 TIP3W 458 12.711 10.351 34.709 0.00 0.00 WT1 +ATOM 2225 OH2 TIP3W 459 13.650 32.338 66.391 0.00 0.00 WT1 +ATOM 2226 H1 TIP3W 459 12.927 31.728 66.247 0.00 0.00 WT1 +ATOM 2227 H2 TIP3W 459 13.548 32.998 65.705 0.00 0.00 WT1 +ATOM 2228 OH2 TIP3W 460 30.454 22.122 44.755 0.00 0.00 WT1 +ATOM 2229 H1 TIP3W 460 29.834 22.316 44.052 0.00 0.00 WT1 +ATOM 2230 H2 TIP3W 460 30.282 22.791 45.418 0.00 0.00 WT1 +ATOM 2231 OH2 TIP3W 461 14.312 56.012 22.054 0.00 0.00 WT1 +ATOM 2232 H1 TIP3W 461 15.066 55.457 22.256 0.00 0.00 WT1 +ATOM 2233 H2 TIP3W 461 14.487 56.832 22.517 0.00 0.00 WT1 +ATOM 2234 OH2 TIP3W 462 43.689 28.835 59.214 0.00 0.00 WT1 +ATOM 2235 H1 TIP3W 462 43.865 29.279 60.044 0.00 0.00 WT1 +ATOM 2236 H2 TIP3W 462 42.973 29.335 58.822 0.00 0.00 WT1 +ATOM 2237 OH2 TIP3W 463 55.296 18.228 24.167 0.00 0.00 WT1 +ATOM 2238 H1 TIP3W 463 55.986 18.290 23.507 0.00 0.00 WT1 +ATOM 2239 H2 TIP3W 463 54.822 19.057 24.096 0.00 0.00 WT1 +ATOM 2240 OH2 TIP3W 464 15.796 8.996 52.776 0.00 0.00 WT1 +ATOM 2241 H1 TIP3W 464 15.437 9.803 52.407 0.00 0.00 WT1 +ATOM 2242 H2 TIP3W 464 15.055 8.584 53.219 0.00 0.00 WT1 +ATOM 2243 OH2 TIP3W 465 23.565 55.708 20.257 0.00 0.00 WT1 +ATOM 2244 H1 TIP3W 465 22.840 55.848 19.648 0.00 0.00 WT1 +ATOM 2245 H2 TIP3W 465 24.241 55.280 19.731 0.00 0.00 WT1 +ATOM 2246 OH2 TIP3W 466 54.238 69.743 48.733 0.00 0.00 WT1 +ATOM 2247 H1 TIP3W 466 53.458 70.244 48.493 0.00 0.00 WT1 +ATOM 2248 H2 TIP3W 466 54.260 69.776 49.689 0.00 0.00 WT1 +ATOM 2249 OH2 TIP3W 467 31.118 24.801 67.374 0.00 0.00 WT1 +ATOM 2250 H1 TIP3W 467 30.213 24.674 67.088 0.00 0.00 WT1 +ATOM 2251 H2 TIP3W 467 31.630 24.217 66.815 0.00 0.00 WT1 +ATOM 2252 OH2 TIP3W 468 31.153 21.599 21.729 0.00 0.00 WT1 +ATOM 2253 H1 TIP3W 468 30.480 22.267 21.862 0.00 0.00 WT1 +ATOM 2254 H2 TIP3W 468 31.950 22.095 21.542 0.00 0.00 WT1 +ATOM 2255 OH2 TIP3W 469 4.833 35.155 23.682 0.00 0.00 WT1 +ATOM 2256 H1 TIP3W 469 5.696 35.533 23.847 0.00 0.00 WT1 +ATOM 2257 H2 TIP3W 469 4.842 34.321 24.150 0.00 0.00 WT1 +ATOM 2258 OH2 TIP3W 470 1.264 69.510 7.139 0.00 0.00 WT1 +ATOM 2259 H1 TIP3W 470 1.985 69.016 6.748 0.00 0.00 WT1 +ATOM 2260 H2 TIP3W 470 1.323 69.321 8.075 0.00 0.00 WT1 +ATOM 2261 OH2 TIP3W 471 11.306 53.633 43.277 0.00 0.00 WT1 +ATOM 2262 H1 TIP3W 471 12.024 54.229 43.064 0.00 0.00 WT1 +ATOM 2263 H2 TIP3W 471 10.775 53.603 42.481 0.00 0.00 WT1 +ATOM 2264 OH2 TIP3W 472 12.683 27.649 27.013 0.00 0.00 WT1 +ATOM 2265 H1 TIP3W 472 12.593 26.999 26.317 0.00 0.00 WT1 +ATOM 2266 H2 TIP3W 472 12.495 27.167 27.818 0.00 0.00 WT1 +ATOM 2267 OH2 TIP3W 473 67.647 22.364 48.064 0.00 0.00 WT1 +ATOM 2268 H1 TIP3W 473 68.597 22.341 48.178 0.00 0.00 WT1 +ATOM 2269 H2 TIP3W 473 67.433 23.297 48.022 0.00 0.00 WT1 +ATOM 2270 OH2 TIP3W 474 1.996 45.102 65.123 0.00 0.00 WT1 +ATOM 2271 H1 TIP3W 474 2.222 45.983 65.420 0.00 0.00 WT1 +ATOM 2272 H2 TIP3W 474 1.085 45.170 64.837 0.00 0.00 WT1 +ATOM 2273 OH2 TIP3W 475 2.889 5.365 8.250 0.00 0.00 WT1 +ATOM 2274 H1 TIP3W 475 3.511 5.979 8.641 0.00 0.00 WT1 +ATOM 2275 H2 TIP3W 475 2.097 5.884 8.107 0.00 0.00 WT1 +ATOM 2276 OH2 TIP3W 476 63.230 33.386 19.139 0.00 0.00 WT1 +ATOM 2277 H1 TIP3W 476 62.636 32.929 19.736 0.00 0.00 WT1 +ATOM 2278 H2 TIP3W 476 63.585 32.695 18.579 0.00 0.00 WT1 +ATOM 2279 OH2 TIP3W 477 70.630 55.385 45.184 0.00 0.00 WT1 +ATOM 2280 H1 TIP3W 477 69.690 55.260 45.317 0.00 0.00 WT1 +ATOM 2281 H2 TIP3W 477 70.818 54.932 44.362 0.00 0.00 WT1 +ATOM 2282 OH2 TIP3W 478 47.993 43.527 21.579 0.00 0.00 WT1 +ATOM 2283 H1 TIP3W 478 47.636 44.321 21.180 0.00 0.00 WT1 +ATOM 2284 H2 TIP3W 478 47.360 43.295 22.258 0.00 0.00 WT1 +ATOM 2285 OH2 TIP3W 479 46.852 8.191 61.403 0.00 0.00 WT1 +ATOM 2286 H1 TIP3W 479 47.325 7.359 61.374 0.00 0.00 WT1 +ATOM 2287 H2 TIP3W 479 46.686 8.340 62.334 0.00 0.00 WT1 +ATOM 2288 OH2 TIP3W 480 24.888 31.078 50.350 0.00 0.00 WT1 +ATOM 2289 H1 TIP3W 480 24.525 30.338 50.837 0.00 0.00 WT1 +ATOM 2290 H2 TIP3W 480 24.510 31.850 50.770 0.00 0.00 WT1 +ATOM 2291 OH2 TIP3W 481 52.858 60.906 48.713 0.00 0.00 WT1 +ATOM 2292 H1 TIP3W 481 52.864 61.046 47.766 0.00 0.00 WT1 +ATOM 2293 H2 TIP3W 481 52.068 60.391 48.874 0.00 0.00 WT1 +ATOM 2294 OH2 TIP3W 482 12.240 7.686 1.532 0.00 0.00 WT1 +ATOM 2295 H1 TIP3W 482 12.045 7.736 2.468 0.00 0.00 WT1 +ATOM 2296 H2 TIP3W 482 13.195 7.711 1.484 0.00 0.00 WT1 +ATOM 2297 OH2 TIP3W 483 6.938 15.194 65.392 0.00 0.00 WT1 +ATOM 2298 H1 TIP3W 483 7.350 15.117 66.252 0.00 0.00 WT1 +ATOM 2299 H2 TIP3W 483 6.687 14.299 65.164 0.00 0.00 WT1 +ATOM 2300 OH2 TIP3W 484 30.853 49.346 63.338 0.00 0.00 WT1 +ATOM 2301 H1 TIP3W 484 31.435 48.749 62.870 0.00 0.00 WT1 +ATOM 2302 H2 TIP3W 484 31.424 49.806 63.954 0.00 0.00 WT1 +ATOM 2303 OH2 TIP3W 485 44.654 37.276 67.980 0.00 0.00 WT1 +ATOM 2304 H1 TIP3W 485 44.588 36.409 67.580 0.00 0.00 WT1 +ATOM 2305 H2 TIP3W 485 44.507 37.122 68.913 0.00 0.00 WT1 +ATOM 2306 OH2 TIP3W 486 34.274 68.669 31.510 0.00 0.00 WT1 +ATOM 2307 H1 TIP3W 486 34.870 69.242 31.991 0.00 0.00 WT1 +ATOM 2308 H2 TIP3W 486 34.684 68.563 30.651 0.00 0.00 WT1 +ATOM 2309 OH2 TIP3W 487 50.880 63.270 7.304 0.00 0.00 WT1 +ATOM 2310 H1 TIP3W 487 50.907 64.003 7.919 0.00 0.00 WT1 +ATOM 2311 H2 TIP3W 487 51.625 63.417 6.722 0.00 0.00 WT1 +ATOM 2312 OH2 TIP3W 488 24.629 63.500 1.686 0.00 0.00 WT1 +ATOM 2313 H1 TIP3W 488 24.052 64.042 2.223 0.00 0.00 WT1 +ATOM 2314 H2 TIP3W 488 24.131 62.696 1.534 0.00 0.00 WT1 +ATOM 2315 OH2 TIP3W 489 16.842 1.487 19.230 0.00 0.00 WT1 +ATOM 2316 H1 TIP3W 489 16.338 2.147 19.705 0.00 0.00 WT1 +ATOM 2317 H2 TIP3W 489 17.713 1.872 19.134 0.00 0.00 WT1 +ATOM 2318 OH2 TIP3W 490 70.831 64.388 31.287 0.00 0.00 WT1 +ATOM 2319 H1 TIP3W 490 69.946 64.300 31.639 0.00 0.00 WT1 +ATOM 2320 H2 TIP3W 490 71.052 63.512 30.972 0.00 0.00 WT1 +ATOM 2321 OH2 TIP3W 491 39.612 57.951 20.902 0.00 0.00 WT1 +ATOM 2322 H1 TIP3W 491 39.723 57.045 20.611 0.00 0.00 WT1 +ATOM 2323 H2 TIP3W 491 40.057 58.473 20.234 0.00 0.00 WT1 +ATOM 2324 OH2 TIP3W 492 33.749 45.261 44.986 0.00 0.00 WT1 +ATOM 2325 H1 TIP3W 492 34.582 45.577 45.335 0.00 0.00 WT1 +ATOM 2326 H2 TIP3W 492 33.579 45.819 44.227 0.00 0.00 WT1 +ATOM 2327 OH2 TIP3W 493 33.733 68.599 46.300 0.00 0.00 WT1 +ATOM 2328 H1 TIP3W 493 33.255 68.466 45.482 0.00 0.00 WT1 +ATOM 2329 H2 TIP3W 493 33.205 69.232 46.786 0.00 0.00 WT1 +ATOM 2330 OH2 TIP3W 494 12.632 59.578 26.777 0.00 0.00 WT1 +ATOM 2331 H1 TIP3W 494 12.804 60.292 26.163 0.00 0.00 WT1 +ATOM 2332 H2 TIP3W 494 13.413 59.027 26.730 0.00 0.00 WT1 +ATOM 2333 OH2 TIP3W 495 60.834 42.038 59.579 0.00 0.00 WT1 +ATOM 2334 H1 TIP3W 495 60.704 42.973 59.739 0.00 0.00 WT1 +ATOM 2335 H2 TIP3W 495 60.310 41.604 60.252 0.00 0.00 WT1 +ATOM 2336 OH2 TIP3W 496 59.234 31.092 52.289 0.00 0.00 WT1 +ATOM 2337 H1 TIP3W 496 58.568 31.397 51.673 0.00 0.00 WT1 +ATOM 2338 H2 TIP3W 496 58.818 30.364 52.751 0.00 0.00 WT1 +ATOM 2339 OH2 TIP3W 497 59.624 18.311 29.885 0.00 0.00 WT1 +ATOM 2340 H1 TIP3W 497 59.707 19.085 30.441 0.00 0.00 WT1 +ATOM 2341 H2 TIP3W 497 59.082 17.707 30.394 0.00 0.00 WT1 +ATOM 2342 OH2 TIP3W 498 14.626 46.523 8.694 0.00 0.00 WT1 +ATOM 2343 H1 TIP3W 498 14.624 46.489 9.650 0.00 0.00 WT1 +ATOM 2344 H2 TIP3W 498 13.811 46.091 8.437 0.00 0.00 WT1 +ATOM 2345 OH2 TIP3W 499 27.744 54.825 22.094 0.00 0.00 WT1 +ATOM 2346 H1 TIP3W 499 27.041 54.182 22.183 0.00 0.00 WT1 +ATOM 2347 H2 TIP3W 499 28.534 54.301 21.967 0.00 0.00 WT1 +ATOM 2348 OH2 TIP3W 500 18.802 35.132 3.142 0.00 0.00 WT1 +ATOM 2349 H1 TIP3W 500 18.386 35.824 2.628 0.00 0.00 WT1 +ATOM 2350 H2 TIP3W 500 18.810 34.373 2.559 0.00 0.00 WT1 +ATOM 2351 OH2 TIP3W 501 57.222 20.923 65.159 0.00 0.00 WT1 +ATOM 2352 H1 TIP3W 501 56.971 21.484 65.893 0.00 0.00 WT1 +ATOM 2353 H2 TIP3W 501 56.864 21.362 64.388 0.00 0.00 WT1 +ATOM 2354 OH2 TIP3W 502 34.193 37.718 18.303 0.00 0.00 WT1 +ATOM 2355 H1 TIP3W 502 33.528 37.801 17.619 0.00 0.00 WT1 +ATOM 2356 H2 TIP3W 502 33.736 37.951 19.111 0.00 0.00 WT1 +ATOM 2357 OH2 TIP3W 503 49.632 34.238 3.197 0.00 0.00 WT1 +ATOM 2358 H1 TIP3W 503 49.359 33.659 2.486 0.00 0.00 WT1 +ATOM 2359 H2 TIP3W 503 49.648 35.111 2.803 0.00 0.00 WT1 +ATOM 2360 OH2 TIP3W 504 52.613 7.379 19.718 0.00 0.00 WT1 +ATOM 2361 H1 TIP3W 504 53.408 6.880 19.530 0.00 0.00 WT1 +ATOM 2362 H2 TIP3W 504 52.701 8.176 19.196 0.00 0.00 WT1 +ATOM 2363 OH2 TIP3W 505 23.771 27.415 58.798 0.00 0.00 WT1 +ATOM 2364 H1 TIP3W 505 23.910 28.045 59.504 0.00 0.00 WT1 +ATOM 2365 H2 TIP3W 505 22.844 27.506 58.574 0.00 0.00 WT1 +ATOM 2366 OH2 TIP3W 506 62.157 29.783 1.891 0.00 0.00 WT1 +ATOM 2367 H1 TIP3W 506 61.596 30.480 2.231 0.00 0.00 WT1 +ATOM 2368 H2 TIP3W 506 62.214 29.957 0.952 0.00 0.00 WT1 +ATOM 2369 OH2 TIP3W 507 66.992 35.428 23.873 0.00 0.00 WT1 +ATOM 2370 H1 TIP3W 507 67.557 35.825 24.536 0.00 0.00 WT1 +ATOM 2371 H2 TIP3W 507 67.590 34.931 23.314 0.00 0.00 WT1 +ATOM 2372 OH2 TIP3W 508 27.099 26.272 2.655 0.00 0.00 WT1 +ATOM 2373 H1 TIP3W 508 28.035 26.431 2.535 0.00 0.00 WT1 +ATOM 2374 H2 TIP3W 508 26.671 26.909 2.082 0.00 0.00 WT1 +ATOM 2375 OH2 TIP3W 509 25.653 54.229 37.718 0.00 0.00 WT1 +ATOM 2376 H1 TIP3W 509 25.474 55.056 37.271 0.00 0.00 WT1 +ATOM 2377 H2 TIP3W 509 24.807 53.960 38.074 0.00 0.00 WT1 +ATOM 2378 OH2 TIP3W 510 65.923 51.924 6.731 0.00 0.00 WT1 +ATOM 2379 H1 TIP3W 510 66.052 51.012 6.994 0.00 0.00 WT1 +ATOM 2380 H2 TIP3W 510 64.973 52.032 6.701 0.00 0.00 WT1 +ATOM 2381 OH2 TIP3W 511 13.350 54.157 59.147 0.00 0.00 WT1 +ATOM 2382 H1 TIP3W 511 13.317 53.774 60.024 0.00 0.00 WT1 +ATOM 2383 H2 TIP3W 511 13.855 53.529 58.630 0.00 0.00 WT1 +ATOM 2384 OH2 TIP3W 512 42.156 49.351 19.941 0.00 0.00 WT1 +ATOM 2385 H1 TIP3W 512 41.320 48.886 19.900 0.00 0.00 WT1 +ATOM 2386 H2 TIP3W 512 42.073 50.052 19.293 0.00 0.00 WT1 +ATOM 2387 OH2 TIP3W 513 42.557 54.988 6.293 0.00 0.00 WT1 +ATOM 2388 H1 TIP3W 513 43.318 54.425 6.155 0.00 0.00 WT1 +ATOM 2389 H2 TIP3W 513 42.734 55.433 7.123 0.00 0.00 WT1 +ATOM 2390 OH2 TIP3W 514 1.725 24.105 7.422 0.00 0.00 WT1 +ATOM 2391 H1 TIP3W 514 2.400 23.455 7.229 0.00 0.00 WT1 +ATOM 2392 H2 TIP3W 514 2.094 24.933 7.117 0.00 0.00 WT1 +ATOM 2393 OH2 TIP3W 515 53.175 66.841 3.643 0.00 0.00 WT1 +ATOM 2394 H1 TIP3W 515 54.089 67.093 3.772 0.00 0.00 WT1 +ATOM 2395 H2 TIP3W 515 53.218 65.948 3.301 0.00 0.00 WT1 +ATOM 2396 OH2 TIP3W 516 60.235 30.144 25.722 0.00 0.00 WT1 +ATOM 2397 H1 TIP3W 516 59.651 29.475 25.366 0.00 0.00 WT1 +ATOM 2398 H2 TIP3W 516 61.003 29.657 26.022 0.00 0.00 WT1 +ATOM 2399 OH2 TIP3W 517 35.324 57.007 5.339 0.00 0.00 WT1 +ATOM 2400 H1 TIP3W 517 35.771 57.674 5.860 0.00 0.00 WT1 +ATOM 2401 H2 TIP3W 517 34.576 57.465 4.954 0.00 0.00 WT1 +ATOM 2402 OH2 TIP3W 518 41.608 24.402 39.576 0.00 0.00 WT1 +ATOM 2403 H1 TIP3W 518 40.716 24.172 39.839 0.00 0.00 WT1 +ATOM 2404 H2 TIP3W 518 41.514 25.231 39.107 0.00 0.00 WT1 +ATOM 2405 OH2 TIP3W 519 60.474 32.356 47.253 0.00 0.00 WT1 +ATOM 2406 H1 TIP3W 519 59.933 31.798 47.811 0.00 0.00 WT1 +ATOM 2407 H2 TIP3W 519 60.975 32.894 47.866 0.00 0.00 WT1 +ATOM 2408 OH2 TIP3W 521 65.052 57.724 59.701 0.00 0.00 WT1 +ATOM 2409 H1 TIP3W 521 64.318 57.374 59.196 0.00 0.00 WT1 +ATOM 2410 H2 TIP3W 521 65.816 57.585 59.142 0.00 0.00 WT1 +ATOM 2411 OH2 TIP3W 522 53.976 20.123 47.056 0.00 0.00 WT1 +ATOM 2412 H1 TIP3W 522 53.770 19.992 46.130 0.00 0.00 WT1 +ATOM 2413 H2 TIP3W 522 53.541 19.398 47.504 0.00 0.00 WT1 +ATOM 2414 OH2 TIP3W 523 5.762 53.283 39.966 0.00 0.00 WT1 +ATOM 2415 H1 TIP3W 523 5.096 53.134 40.638 0.00 0.00 WT1 +ATOM 2416 H2 TIP3W 523 5.262 53.452 39.167 0.00 0.00 WT1 +ATOM 2417 OH2 TIP3W 524 24.534 57.834 7.678 0.00 0.00 WT1 +ATOM 2418 H1 TIP3W 524 24.370 57.145 8.323 0.00 0.00 WT1 +ATOM 2419 H2 TIP3W 524 25.488 57.902 7.638 0.00 0.00 WT1 +ATOM 2420 OH2 TIP3W 525 52.752 46.952 37.680 0.00 0.00 WT1 +ATOM 2421 H1 TIP3W 525 53.639 47.140 37.988 0.00 0.00 WT1 +ATOM 2422 H2 TIP3W 525 52.488 47.744 37.212 0.00 0.00 WT1 +ATOM 2423 OH2 TIP3W 526 64.547 27.325 42.712 0.00 0.00 WT1 +ATOM 2424 H1 TIP3W 526 65.285 27.288 42.103 0.00 0.00 WT1 +ATOM 2425 H2 TIP3W 526 63.897 26.730 42.338 0.00 0.00 WT1 +ATOM 2426 OH2 TIP3W 527 16.914 63.242 3.935 0.00 0.00 WT1 +ATOM 2427 H1 TIP3W 527 17.704 63.649 4.293 0.00 0.00 WT1 +ATOM 2428 H2 TIP3W 527 16.288 63.259 4.659 0.00 0.00 WT1 +ATOM 2429 OH2 TIP3W 528 8.272 60.988 63.465 0.00 0.00 WT1 +ATOM 2430 H1 TIP3W 528 8.032 61.587 62.758 0.00 0.00 WT1 +ATOM 2431 H2 TIP3W 528 8.295 60.125 63.051 0.00 0.00 WT1 +ATOM 2432 OH2 TIP3W 529 46.735 7.235 9.052 0.00 0.00 WT1 +ATOM 2433 H1 TIP3W 529 47.683 7.124 9.130 0.00 0.00 WT1 +ATOM 2434 H2 TIP3W 529 46.508 6.791 8.235 0.00 0.00 WT1 +ATOM 2435 OH2 TIP3W 530 28.301 50.823 55.634 0.00 0.00 WT1 +ATOM 2436 H1 TIP3W 530 28.207 50.421 54.770 0.00 0.00 WT1 +ATOM 2437 H2 TIP3W 530 28.099 51.748 55.492 0.00 0.00 WT1 +ATOM 2438 OH2 TIP3W 531 28.943 13.164 37.850 0.00 0.00 WT1 +ATOM 2439 H1 TIP3W 531 29.217 13.868 38.438 0.00 0.00 WT1 +ATOM 2440 H2 TIP3W 531 29.426 13.327 37.040 0.00 0.00 WT1 +ATOM 2441 OH2 TIP3W 532 16.294 37.562 32.075 0.00 0.00 WT1 +ATOM 2442 H1 TIP3W 532 16.206 37.838 32.988 0.00 0.00 WT1 +ATOM 2443 H2 TIP3W 532 15.854 36.712 32.039 0.00 0.00 WT1 +ATOM 2444 OH2 TIP3W 533 27.141 24.194 7.383 0.00 0.00 WT1 +ATOM 2445 H1 TIP3W 533 27.473 23.787 6.583 0.00 0.00 WT1 +ATOM 2446 H2 TIP3W 533 26.196 24.044 7.354 0.00 0.00 WT1 +ATOM 2447 OH2 TIP3W 534 22.569 6.064 7.080 0.00 0.00 WT1 +ATOM 2448 H1 TIP3W 534 23.479 6.253 6.853 0.00 0.00 WT1 +ATOM 2449 H2 TIP3W 534 22.627 5.484 7.839 0.00 0.00 WT1 +ATOM 2450 OH2 TIP3W 535 19.704 33.950 64.000 0.00 0.00 WT1 +ATOM 2451 H1 TIP3W 535 20.369 33.446 63.531 0.00 0.00 WT1 +ATOM 2452 H2 TIP3W 535 20.056 34.048 64.885 0.00 0.00 WT1 +ATOM 2453 OH2 TIP3W 536 16.257 44.223 10.431 0.00 0.00 WT1 +ATOM 2454 H1 TIP3W 536 15.661 44.892 10.768 0.00 0.00 WT1 +ATOM 2455 H2 TIP3W 536 15.749 43.762 9.764 0.00 0.00 WT1 +ATOM 2456 OH2 TIP3W 537 64.402 30.864 7.041 0.00 0.00 WT1 +ATOM 2457 H1 TIP3W 537 63.671 30.440 7.489 0.00 0.00 WT1 +ATOM 2458 H2 TIP3W 537 64.024 31.198 6.227 0.00 0.00 WT1 +ATOM 2459 OH2 TIP3W 538 35.840 65.643 44.280 0.00 0.00 WT1 +ATOM 2460 H1 TIP3W 538 36.244 66.171 43.591 0.00 0.00 WT1 +ATOM 2461 H2 TIP3W 538 34.927 65.549 44.006 0.00 0.00 WT1 +ATOM 2462 OH2 TIP3W 539 59.757 55.069 37.259 0.00 0.00 WT1 +ATOM 2463 H1 TIP3W 539 59.268 55.131 36.438 0.00 0.00 WT1 +ATOM 2464 H2 TIP3W 539 59.083 55.024 37.937 0.00 0.00 WT1 +ATOM 2465 OH2 TIP3W 540 68.242 17.164 47.150 0.00 0.00 WT1 +ATOM 2466 H1 TIP3W 540 68.548 17.923 47.646 0.00 0.00 WT1 +ATOM 2467 H2 TIP3W 540 67.344 17.026 47.451 0.00 0.00 WT1 +ATOM 2468 OH2 TIP3W 541 66.113 49.742 4.241 0.00 0.00 WT1 +ATOM 2469 H1 TIP3W 541 66.641 50.224 4.878 0.00 0.00 WT1 +ATOM 2470 H2 TIP3W 541 66.260 50.199 3.413 0.00 0.00 WT1 +ATOM 2471 OH2 TIP3W 542 52.753 39.869 64.038 0.00 0.00 WT1 +ATOM 2472 H1 TIP3W 542 53.473 39.829 63.409 0.00 0.00 WT1 +ATOM 2473 H2 TIP3W 542 53.182 39.922 64.892 0.00 0.00 WT1 +ATOM 2474 OH2 TIP3W 543 12.340 15.332 21.295 0.00 0.00 WT1 +ATOM 2475 H1 TIP3W 543 12.234 15.850 20.497 0.00 0.00 WT1 +ATOM 2476 H2 TIP3W 543 12.421 15.982 21.994 0.00 0.00 WT1 +ATOM 2477 OH2 TIP3W 544 44.623 51.058 20.838 0.00 0.00 WT1 +ATOM 2478 H1 TIP3W 544 45.563 51.234 20.890 0.00 0.00 WT1 +ATOM 2479 H2 TIP3W 544 44.257 51.483 21.614 0.00 0.00 WT1 +ATOM 2480 OH2 TIP3W 545 23.939 57.597 29.274 0.00 0.00 WT1 +ATOM 2481 H1 TIP3W 545 23.741 57.820 28.364 0.00 0.00 WT1 +ATOM 2482 H2 TIP3W 545 24.341 58.387 29.633 0.00 0.00 WT1 +ATOM 2483 OH2 TIP3W 546 15.289 12.103 32.819 0.00 0.00 WT1 +ATOM 2484 H1 TIP3W 546 15.148 11.814 31.918 0.00 0.00 WT1 +ATOM 2485 H2 TIP3W 546 14.433 12.012 33.238 0.00 0.00 WT1 +ATOM 2486 OH2 TIP3W 547 46.579 58.981 41.285 0.00 0.00 WT1 +ATOM 2487 H1 TIP3W 547 47.495 59.112 41.041 0.00 0.00 WT1 +ATOM 2488 H2 TIP3W 547 46.597 58.250 41.903 0.00 0.00 WT1 +ATOM 2489 OH2 TIP3W 549 11.358 29.928 49.727 0.00 0.00 WT1 +ATOM 2490 H1 TIP3W 549 12.295 29.875 49.541 0.00 0.00 WT1 +ATOM 2491 H2 TIP3W 549 11.307 30.344 50.588 0.00 0.00 WT1 +ATOM 2492 OH2 TIP3W 551 47.502 68.160 6.873 0.00 0.00 WT1 +ATOM 2493 H1 TIP3W 551 46.655 68.015 7.294 0.00 0.00 WT1 +ATOM 2494 H2 TIP3W 551 47.544 69.107 6.740 0.00 0.00 WT1 +ATOM 2495 OH2 TIP3W 552 4.730 7.484 63.439 0.00 0.00 WT1 +ATOM 2496 H1 TIP3W 552 4.376 7.869 64.241 0.00 0.00 WT1 +ATOM 2497 H2 TIP3W 552 4.028 6.921 63.112 0.00 0.00 WT1 +ATOM 2498 OH2 TIP3W 553 30.254 4.099 4.392 0.00 0.00 WT1 +ATOM 2499 H1 TIP3W 553 30.489 4.739 3.719 0.00 0.00 WT1 +ATOM 2500 H2 TIP3W 553 29.489 4.477 4.825 0.00 0.00 WT1 +ATOM 2501 OH2 TIP3W 554 49.987 2.375 51.996 0.00 0.00 WT1 +ATOM 2502 H1 TIP3W 554 49.784 2.385 51.061 0.00 0.00 WT1 +ATOM 2503 H2 TIP3W 554 50.754 1.807 52.070 0.00 0.00 WT1 +ATOM 2504 OH2 TIP3W 555 41.167 44.552 46.058 0.00 0.00 WT1 +ATOM 2505 H1 TIP3W 555 41.711 44.698 45.284 0.00 0.00 WT1 +ATOM 2506 H2 TIP3W 555 41.364 45.292 46.632 0.00 0.00 WT1 +ATOM 2507 OH2 TIP3W 556 45.779 68.915 16.325 0.00 0.00 WT1 +ATOM 2508 H1 TIP3W 556 46.410 68.419 15.803 0.00 0.00 WT1 +ATOM 2509 H2 TIP3W 556 44.980 68.389 16.300 0.00 0.00 WT1 +ATOM 2510 OH2 TIP3W 557 5.268 15.745 20.779 0.00 0.00 WT1 +ATOM 2511 H1 TIP3W 557 5.998 15.673 20.163 0.00 0.00 WT1 +ATOM 2512 H2 TIP3W 557 4.604 16.247 20.307 0.00 0.00 WT1 +ATOM 2513 OH2 TIP3W 558 55.102 16.038 64.404 0.00 0.00 WT1 +ATOM 2514 H1 TIP3W 558 54.334 16.162 63.847 0.00 0.00 WT1 +ATOM 2515 H2 TIP3W 558 55.545 15.274 64.035 0.00 0.00 WT1 +ATOM 2516 OH2 TIP3W 559 47.299 6.878 55.043 0.00 0.00 WT1 +ATOM 2517 H1 TIP3W 559 47.330 6.859 55.999 0.00 0.00 WT1 +ATOM 2518 H2 TIP3W 559 47.136 5.969 54.790 0.00 0.00 WT1 +ATOM 2519 OH2 TIP3W 560 48.983 8.121 36.607 0.00 0.00 WT1 +ATOM 2520 H1 TIP3W 560 49.778 8.539 36.278 0.00 0.00 WT1 +ATOM 2521 H2 TIP3W 560 48.764 7.466 35.944 0.00 0.00 WT1 +ATOM 2522 OH2 TIP3W 561 42.275 37.859 53.234 0.00 0.00 WT1 +ATOM 2523 H1 TIP3W 561 42.706 37.067 53.557 0.00 0.00 WT1 +ATOM 2524 H2 TIP3W 561 42.894 38.230 52.606 0.00 0.00 WT1 +ATOM 2525 OH2 TIP3W 562 44.995 67.412 7.992 0.00 0.00 WT1 +ATOM 2526 H1 TIP3W 562 44.464 66.967 8.652 0.00 0.00 WT1 +ATOM 2527 H2 TIP3W 562 44.734 68.331 8.054 0.00 0.00 WT1 +ATOM 2528 OH2 TIP3W 563 18.919 0.544 63.470 0.00 0.00 WT1 +ATOM 2529 H1 TIP3W 563 18.758 0.063 64.282 0.00 0.00 WT1 +ATOM 2530 H2 TIP3W 563 19.776 0.952 63.599 0.00 0.00 WT1 +ATOM 2531 OH2 TIP3W 564 12.255 47.118 46.010 0.00 0.00 WT1 +ATOM 2532 H1 TIP3W 564 12.095 46.263 45.610 0.00 0.00 WT1 +ATOM 2533 H2 TIP3W 564 11.912 47.034 46.900 0.00 0.00 WT1 +ATOM 2534 OH2 TIP3W 565 47.345 33.852 22.879 0.00 0.00 WT1 +ATOM 2535 H1 TIP3W 565 48.234 34.138 23.087 0.00 0.00 WT1 +ATOM 2536 H2 TIP3W 565 47.445 32.941 22.604 0.00 0.00 WT1 +ATOM 2537 OH2 TIP3W 567 17.897 42.463 62.981 0.00 0.00 WT1 +ATOM 2538 H1 TIP3W 567 17.516 42.515 63.858 0.00 0.00 WT1 +ATOM 2539 H2 TIP3W 567 18.829 42.306 63.133 0.00 0.00 WT1 +ATOM 2540 OH2 TIP3W 568 1.957 60.004 43.565 0.00 0.00 WT1 +ATOM 2541 H1 TIP3W 568 2.600 60.424 44.137 0.00 0.00 WT1 +ATOM 2542 H2 TIP3W 568 2.483 59.555 42.903 0.00 0.00 WT1 +ATOM 2543 OH2 TIP3W 569 61.853 3.733 20.525 0.00 0.00 WT1 +ATOM 2544 H1 TIP3W 569 61.528 4.490 20.036 0.00 0.00 WT1 +ATOM 2545 H2 TIP3W 569 61.145 3.092 20.475 0.00 0.00 WT1 +ATOM 2546 OH2 TIP3W 570 50.311 65.703 8.408 0.00 0.00 WT1 +ATOM 2547 H1 TIP3W 570 49.759 65.525 7.647 0.00 0.00 WT1 +ATOM 2548 H2 TIP3W 570 50.024 66.562 8.717 0.00 0.00 WT1 +ATOM 2549 OH2 TIP3W 571 63.314 51.906 7.859 0.00 0.00 WT1 +ATOM 2550 H1 TIP3W 571 63.210 51.249 8.547 0.00 0.00 WT1 +ATOM 2551 H2 TIP3W 571 62.483 52.381 7.854 0.00 0.00 WT1 +ATOM 2552 OH2 TIP3W 572 21.234 39.532 51.010 0.00 0.00 WT1 +ATOM 2553 H1 TIP3W 572 21.988 39.188 51.489 0.00 0.00 WT1 +ATOM 2554 H2 TIP3W 572 21.211 40.462 51.235 0.00 0.00 WT1 +ATOM 2555 OH2 TIP3W 573 42.947 54.183 51.058 0.00 0.00 WT1 +ATOM 2556 H1 TIP3W 573 42.891 54.791 50.320 0.00 0.00 WT1 +ATOM 2557 H2 TIP3W 573 43.700 53.628 50.855 0.00 0.00 WT1 +ATOM 2558 OH2 TIP3W 574 27.936 53.880 54.926 0.00 0.00 WT1 +ATOM 2559 H1 TIP3W 574 28.139 54.813 54.999 0.00 0.00 WT1 +ATOM 2560 H2 TIP3W 574 27.090 53.853 54.479 0.00 0.00 WT1 +ATOM 2561 OH2 TIP3W 575 41.400 63.884 11.950 0.00 0.00 WT1 +ATOM 2562 H1 TIP3W 575 41.009 64.756 11.896 0.00 0.00 WT1 +ATOM 2563 H2 TIP3W 575 42.329 64.047 12.110 0.00 0.00 WT1 +ATOM 2564 OH2 TIP3W 576 64.974 10.080 65.413 0.00 0.00 WT1 +ATOM 2565 H1 TIP3W 576 65.190 10.548 64.607 0.00 0.00 WT1 +ATOM 2566 H2 TIP3W 576 65.606 9.362 65.450 0.00 0.00 WT1 +ATOM 2567 OH2 TIP3W 577 6.791 40.381 41.789 0.00 0.00 WT1 +ATOM 2568 H1 TIP3W 577 7.120 40.857 41.026 0.00 0.00 WT1 +ATOM 2569 H2 TIP3W 577 6.809 39.462 41.524 0.00 0.00 WT1 +ATOM 2570 OH2 TIP3W 578 53.541 13.289 26.947 0.00 0.00 WT1 +ATOM 2571 H1 TIP3W 578 53.063 14.030 27.317 0.00 0.00 WT1 +ATOM 2572 H2 TIP3W 578 52.861 12.660 26.705 0.00 0.00 WT1 +ATOM 2573 OH2 TIP3W 579 9.230 54.591 49.105 0.00 0.00 WT1 +ATOM 2574 H1 TIP3W 579 8.329 54.853 49.296 0.00 0.00 WT1 +ATOM 2575 H2 TIP3W 579 9.765 55.140 49.678 0.00 0.00 WT1 +ATOM 2576 OH2 TIP3W 580 57.358 10.672 58.910 0.00 0.00 WT1 +ATOM 2577 H1 TIP3W 580 58.046 11.336 58.877 0.00 0.00 WT1 +ATOM 2578 H2 TIP3W 580 57.800 9.882 59.220 0.00 0.00 WT1 +ATOM 2579 OH2 TIP3W 581 35.869 25.620 7.847 0.00 0.00 WT1 +ATOM 2580 H1 TIP3W 581 35.388 24.877 7.482 0.00 0.00 WT1 +ATOM 2581 H2 TIP3W 581 35.332 25.915 8.582 0.00 0.00 WT1 +ATOM 2582 OH2 TIP3W 582 59.690 1.826 44.369 0.00 0.00 WT1 +ATOM 2583 H1 TIP3W 582 59.818 0.896 44.182 0.00 0.00 WT1 +ATOM 2584 H2 TIP3W 582 58.914 2.068 43.864 0.00 0.00 WT1 +ATOM 2585 OH2 TIP3W 583 44.037 55.821 64.349 0.00 0.00 WT1 +ATOM 2586 H1 TIP3W 583 43.958 56.323 65.160 0.00 0.00 WT1 +ATOM 2587 H2 TIP3W 583 43.195 55.375 64.259 0.00 0.00 WT1 +ATOM 2588 OH2 TIP3W 584 13.584 10.465 48.114 0.00 0.00 WT1 +ATOM 2589 H1 TIP3W 584 12.900 10.857 47.571 0.00 0.00 WT1 +ATOM 2590 H2 TIP3W 584 14.218 11.169 48.248 0.00 0.00 WT1 +ATOM 2591 OH2 TIP3W 585 43.240 63.400 5.135 0.00 0.00 WT1 +ATOM 2592 H1 TIP3W 585 42.906 64.280 5.312 0.00 0.00 WT1 +ATOM 2593 H2 TIP3W 585 43.691 63.480 4.295 0.00 0.00 WT1 +ATOM 2594 OH2 TIP3W 586 57.995 1.049 66.712 0.00 0.00 WT1 +ATOM 2595 H1 TIP3W 586 58.446 1.675 67.278 0.00 0.00 WT1 +ATOM 2596 H2 TIP3W 586 57.621 1.585 66.012 0.00 0.00 WT1 +ATOM 2597 OH2 TIP3W 587 42.410 42.685 24.588 0.00 0.00 WT1 +ATOM 2598 H1 TIP3W 587 42.958 42.649 25.371 0.00 0.00 WT1 +ATOM 2599 H2 TIP3W 587 42.444 41.798 24.230 0.00 0.00 WT1 +ATOM 2600 OH2 TIP3W 588 39.220 58.864 59.942 0.00 0.00 WT1 +ATOM 2601 H1 TIP3W 588 39.483 59.740 60.225 0.00 0.00 WT1 +ATOM 2602 H2 TIP3W 588 38.438 59.008 59.409 0.00 0.00 WT1 +ATOM 2603 OH2 TIP3W 589 32.402 12.301 25.763 0.00 0.00 WT1 +ATOM 2604 H1 TIP3W 589 32.385 11.441 25.344 0.00 0.00 WT1 +ATOM 2605 H2 TIP3W 589 31.692 12.270 26.404 0.00 0.00 WT1 +ATOM 2606 OH2 TIP3W 590 39.973 57.243 30.402 0.00 0.00 WT1 +ATOM 2607 H1 TIP3W 590 39.464 57.535 31.158 0.00 0.00 WT1 +ATOM 2608 H2 TIP3W 590 39.667 56.352 30.236 0.00 0.00 WT1 +ATOM 2609 OH2 TIP3W 591 15.809 59.641 9.393 0.00 0.00 WT1 +ATOM 2610 H1 TIP3W 591 15.186 59.149 8.857 0.00 0.00 WT1 +ATOM 2611 H2 TIP3W 591 15.310 60.394 9.709 0.00 0.00 WT1 +ATOM 2612 OH2 TIP3W 592 36.880 7.911 33.158 0.00 0.00 WT1 +ATOM 2613 H1 TIP3W 592 37.021 8.079 32.226 0.00 0.00 WT1 +ATOM 2614 H2 TIP3W 592 37.759 7.910 33.537 0.00 0.00 WT1 +ATOM 2615 OH2 TIP3W 594 66.725 42.596 18.413 0.00 0.00 WT1 +ATOM 2616 H1 TIP3W 594 66.699 43.009 19.276 0.00 0.00 WT1 +ATOM 2617 H2 TIP3W 594 67.584 42.174 18.375 0.00 0.00 WT1 +ATOM 2618 OH2 TIP3W 595 47.600 47.451 17.390 0.00 0.00 WT1 +ATOM 2619 H1 TIP3W 595 48.406 47.699 16.937 0.00 0.00 WT1 +ATOM 2620 H2 TIP3W 595 46.977 47.265 16.687 0.00 0.00 WT1 +ATOM 2621 OH2 TIP3W 596 9.848 16.494 55.006 0.00 0.00 WT1 +ATOM 2622 H1 TIP3W 596 9.461 15.635 55.178 0.00 0.00 WT1 +ATOM 2623 H2 TIP3W 596 10.671 16.302 54.557 0.00 0.00 WT1 +ATOM 2624 OH2 TIP3W 597 39.327 12.179 3.443 0.00 0.00 WT1 +ATOM 2625 H1 TIP3W 597 39.901 12.109 2.680 0.00 0.00 WT1 +ATOM 2626 H2 TIP3W 597 39.405 11.331 3.881 0.00 0.00 WT1 +ATOM 2627 OH2 TIP3W 598 65.496 23.311 2.603 0.00 0.00 WT1 +ATOM 2628 H1 TIP3W 598 65.059 22.928 3.364 0.00 0.00 WT1 +ATOM 2629 H2 TIP3W 598 65.523 22.603 1.960 0.00 0.00 WT1 +ATOM 2630 OH2 TIP3W 599 62.002 14.213 35.599 0.00 0.00 WT1 +ATOM 2631 H1 TIP3W 599 62.715 13.781 36.069 0.00 0.00 WT1 +ATOM 2632 H2 TIP3W 599 61.246 14.128 36.179 0.00 0.00 WT1 +ATOM 2633 OH2 TIP3W 600 48.806 19.424 12.046 0.00 0.00 WT1 +ATOM 2634 H1 TIP3W 600 48.410 19.052 12.834 0.00 0.00 WT1 +ATOM 2635 H2 TIP3W 600 49.164 18.670 11.579 0.00 0.00 WT1 +ATOM 2636 OH2 TIP3W 601 66.662 29.048 33.033 0.00 0.00 WT1 +ATOM 2637 H1 TIP3W 601 67.355 29.429 32.493 0.00 0.00 WT1 +ATOM 2638 H2 TIP3W 601 66.978 29.143 33.931 0.00 0.00 WT1 +ATOM 2639 OH2 TIP3W 602 40.349 60.904 17.941 0.00 0.00 WT1 +ATOM 2640 H1 TIP3W 602 40.083 61.276 18.782 0.00 0.00 WT1 +ATOM 2641 H2 TIP3W 602 41.004 60.243 18.167 0.00 0.00 WT1 +ATOM 2642 OH2 TIP3W 603 65.820 28.538 44.988 0.00 0.00 WT1 +ATOM 2643 H1 TIP3W 603 65.318 28.165 44.264 0.00 0.00 WT1 +ATOM 2644 H2 TIP3W 603 66.706 28.638 44.639 0.00 0.00 WT1 +ATOM 2645 OH2 TIP3W 604 67.283 61.251 34.891 0.00 0.00 WT1 +ATOM 2646 H1 TIP3W 604 66.371 61.212 35.179 0.00 0.00 WT1 +ATOM 2647 H2 TIP3W 604 67.497 62.184 34.898 0.00 0.00 WT1 +ATOM 2648 OH2 TIP3W 605 34.884 67.395 21.779 0.00 0.00 WT1 +ATOM 2649 H1 TIP3W 605 34.359 66.866 21.179 0.00 0.00 WT1 +ATOM 2650 H2 TIP3W 605 34.888 68.269 21.389 0.00 0.00 WT1 +ATOM 2651 OH2 TIP3W 606 59.649 45.116 47.786 0.00 0.00 WT1 +ATOM 2652 H1 TIP3W 606 60.320 45.494 47.217 0.00 0.00 WT1 +ATOM 2653 H2 TIP3W 606 59.186 44.491 47.228 0.00 0.00 WT1 +ATOM 2654 OH2 TIP3W 607 50.234 70.052 65.579 0.00 0.00 WT1 +ATOM 2655 H1 TIP3W 607 50.103 69.224 66.041 0.00 0.00 WT1 +ATOM 2656 H2 TIP3W 607 49.969 69.868 64.678 0.00 0.00 WT1 +ATOM 2657 OH2 TIP3W 608 53.490 30.507 65.207 0.00 0.00 WT1 +ATOM 2658 H1 TIP3W 608 52.538 30.429 65.153 0.00 0.00 WT1 +ATOM 2659 H2 TIP3W 608 53.756 30.801 64.335 0.00 0.00 WT1 +ATOM 2660 OH2 TIP3W 609 63.241 54.222 3.073 0.00 0.00 WT1 +ATOM 2661 H1 TIP3W 609 63.840 54.683 3.660 0.00 0.00 WT1 +ATOM 2662 H2 TIP3W 609 63.491 54.514 2.196 0.00 0.00 WT1 +ATOM 2663 OH2 TIP3W 610 52.849 50.797 10.517 0.00 0.00 WT1 +ATOM 2664 H1 TIP3W 610 53.014 51.369 11.266 0.00 0.00 WT1 +ATOM 2665 H2 TIP3W 610 51.946 50.503 10.633 0.00 0.00 WT1 +ATOM 2666 OH2 TIP3W 611 15.022 60.729 33.352 0.00 0.00 WT1 +ATOM 2667 H1 TIP3W 611 15.022 59.825 33.037 0.00 0.00 WT1 +ATOM 2668 H2 TIP3W 611 14.199 60.816 33.833 0.00 0.00 WT1 +ATOM 2669 OH2 TIP3W 612 59.427 3.281 46.801 0.00 0.00 WT1 +ATOM 2670 H1 TIP3W 612 58.704 3.907 46.771 0.00 0.00 WT1 +ATOM 2671 H2 TIP3W 612 59.408 2.850 45.947 0.00 0.00 WT1 +ATOM 2672 OH2 TIP3W 613 7.822 66.894 33.060 0.00 0.00 WT1 +ATOM 2673 H1 TIP3W 613 7.790 67.744 33.499 0.00 0.00 WT1 +ATOM 2674 H2 TIP3W 613 7.253 66.331 33.586 0.00 0.00 WT1 +ATOM 2675 OH2 TIP3W 614 34.187 47.972 19.301 0.00 0.00 WT1 +ATOM 2676 H1 TIP3W 614 34.154 48.824 18.867 0.00 0.00 WT1 +ATOM 2677 H2 TIP3W 614 34.500 48.164 20.184 0.00 0.00 WT1 +ATOM 2678 OH2 TIP3W 615 16.443 42.424 55.508 0.00 0.00 WT1 +ATOM 2679 H1 TIP3W 615 17.085 41.730 55.653 0.00 0.00 WT1 +ATOM 2680 H2 TIP3W 615 15.881 42.089 54.809 0.00 0.00 WT1 +ATOM 2681 OH2 TIP3W 616 15.819 59.093 29.361 0.00 0.00 WT1 +ATOM 2682 H1 TIP3W 616 15.336 59.325 30.154 0.00 0.00 WT1 +ATOM 2683 H2 TIP3W 616 16.718 59.368 29.538 0.00 0.00 WT1 +ATOM 2684 OH2 TIP3W 617 33.130 28.834 33.091 0.00 0.00 WT1 +ATOM 2685 H1 TIP3W 617 32.652 28.595 32.297 0.00 0.00 WT1 +ATOM 2686 H2 TIP3W 617 33.989 28.425 32.987 0.00 0.00 WT1 +ATOM 2687 OH2 TIP3W 618 34.731 26.363 10.603 0.00 0.00 WT1 +ATOM 2688 H1 TIP3W 618 33.987 26.677 11.117 0.00 0.00 WT1 +ATOM 2689 H2 TIP3W 618 35.066 27.144 10.163 0.00 0.00 WT1 +ATOM 2690 OH2 TIP3W 619 64.319 55.478 49.240 0.00 0.00 WT1 +ATOM 2691 H1 TIP3W 619 64.798 56.269 49.487 0.00 0.00 WT1 +ATOM 2692 H2 TIP3W 619 64.374 55.452 48.285 0.00 0.00 WT1 +ATOM 2693 OH2 TIP3W 620 5.146 69.125 10.738 0.00 0.00 WT1 +ATOM 2694 H1 TIP3W 620 4.412 69.237 10.135 0.00 0.00 WT1 +ATOM 2695 H2 TIP3W 620 5.426 70.017 10.944 0.00 0.00 WT1 +ATOM 2696 OH2 TIP3W 621 6.561 33.572 35.771 0.00 0.00 WT1 +ATOM 2697 H1 TIP3W 621 7.023 34.337 35.429 0.00 0.00 WT1 +ATOM 2698 H2 TIP3W 621 5.637 33.820 35.748 0.00 0.00 WT1 +ATOM 2699 OH2 TIP3W 622 47.654 41.462 46.361 0.00 0.00 WT1 +ATOM 2700 H1 TIP3W 622 47.287 41.614 47.231 0.00 0.00 WT1 +ATOM 2701 H2 TIP3W 622 48.397 42.064 46.304 0.00 0.00 WT1 +ATOM 2702 OH2 TIP3W 623 20.658 50.598 3.392 0.00 0.00 WT1 +ATOM 2703 H1 TIP3W 623 19.736 50.767 3.199 0.00 0.00 WT1 +ATOM 2704 H2 TIP3W 623 21.068 51.463 3.380 0.00 0.00 WT1 +ATOM 2705 OH2 TIP3W 624 10.715 22.178 48.741 0.00 0.00 WT1 +ATOM 2706 H1 TIP3W 624 10.296 21.478 48.241 0.00 0.00 WT1 +ATOM 2707 H2 TIP3W 624 10.185 22.258 49.534 0.00 0.00 WT1 +ATOM 2708 OH2 TIP3W 625 33.530 41.547 13.546 0.00 0.00 WT1 +ATOM 2709 H1 TIP3W 625 33.463 42.175 12.827 0.00 0.00 WT1 +ATOM 2710 H2 TIP3W 625 33.831 42.066 14.291 0.00 0.00 WT1 +ATOM 2711 OH2 TIP3W 626 4.459 44.717 39.594 0.00 0.00 WT1 +ATOM 2712 H1 TIP3W 626 5.240 45.198 39.320 0.00 0.00 WT1 +ATOM 2713 H2 TIP3W 626 4.528 43.874 39.145 0.00 0.00 WT1 +ATOM 2714 OH2 TIP3W 627 58.358 7.149 31.376 0.00 0.00 WT1 +ATOM 2715 H1 TIP3W 627 58.852 7.895 31.035 0.00 0.00 WT1 +ATOM 2716 H2 TIP3W 627 58.515 7.168 32.320 0.00 0.00 WT1 +ATOM 2717 OH2 TIP3W 628 42.615 48.001 33.489 0.00 0.00 WT1 +ATOM 2718 H1 TIP3W 628 42.356 48.235 34.380 0.00 0.00 WT1 +ATOM 2719 H2 TIP3W 628 41.969 48.431 32.930 0.00 0.00 WT1 +ATOM 2720 OH2 TIP3W 629 48.237 32.492 8.201 0.00 0.00 WT1 +ATOM 2721 H1 TIP3W 629 47.325 32.476 7.911 0.00 0.00 WT1 +ATOM 2722 H2 TIP3W 629 48.467 31.571 8.320 0.00 0.00 WT1 +ATOM 2723 OH2 TIP3W 630 70.041 67.512 19.185 0.00 0.00 WT1 +ATOM 2724 H1 TIP3W 630 70.991 67.623 19.157 0.00 0.00 WT1 +ATOM 2725 H2 TIP3W 630 69.696 68.286 18.740 0.00 0.00 WT1 +ATOM 2726 OH2 TIP3W 631 53.853 13.480 44.213 0.00 0.00 WT1 +ATOM 2727 H1 TIP3W 631 54.569 14.052 43.935 0.00 0.00 WT1 +ATOM 2728 H2 TIP3W 631 54.185 12.594 44.067 0.00 0.00 WT1 +ATOM 2729 OH2 TIP3W 632 11.677 30.143 11.918 0.00 0.00 WT1 +ATOM 2730 H1 TIP3W 632 10.934 30.683 12.188 0.00 0.00 WT1 +ATOM 2731 H2 TIP3W 632 11.486 29.908 11.010 0.00 0.00 WT1 +ATOM 2732 OH2 TIP3W 633 3.408 36.977 31.422 0.00 0.00 WT1 +ATOM 2733 H1 TIP3W 633 4.168 36.410 31.291 0.00 0.00 WT1 +ATOM 2734 H2 TIP3W 633 3.350 37.489 30.615 0.00 0.00 WT1 +ATOM 2735 OH2 TIP3W 634 29.401 44.264 7.358 0.00 0.00 WT1 +ATOM 2736 H1 TIP3W 634 28.892 45.024 7.641 0.00 0.00 WT1 +ATOM 2737 H2 TIP3W 634 29.995 44.608 6.691 0.00 0.00 WT1 +ATOM 2738 OH2 TIP3W 635 60.679 66.050 18.750 0.00 0.00 WT1 +ATOM 2739 H1 TIP3W 635 59.755 65.869 18.579 0.00 0.00 WT1 +ATOM 2740 H2 TIP3W 635 60.721 66.218 19.691 0.00 0.00 WT1 +ATOM 2741 OH2 TIP3W 636 40.936 50.111 29.417 0.00 0.00 WT1 +ATOM 2742 H1 TIP3W 636 41.362 49.573 28.750 0.00 0.00 WT1 +ATOM 2743 H2 TIP3W 636 41.243 51.000 29.241 0.00 0.00 WT1 +ATOM 2744 OH2 TIP3W 637 24.578 32.683 44.230 0.00 0.00 WT1 +ATOM 2745 H1 TIP3W 637 24.443 31.735 44.252 0.00 0.00 WT1 +ATOM 2746 H2 TIP3W 637 23.854 33.017 43.701 0.00 0.00 WT1 +ATOM 2747 OH2 TIP3W 638 42.157 14.570 47.197 0.00 0.00 WT1 +ATOM 2748 H1 TIP3W 638 41.730 14.318 48.015 0.00 0.00 WT1 +ATOM 2749 H2 TIP3W 638 41.914 13.881 46.578 0.00 0.00 WT1 +ATOM 2750 OH2 TIP3W 639 67.166 5.823 37.076 0.00 0.00 WT1 +ATOM 2751 H1 TIP3W 639 67.987 5.433 36.775 0.00 0.00 WT1 +ATOM 2752 H2 TIP3W 639 67.147 5.644 38.016 0.00 0.00 WT1 +ATOM 2753 OH2 TIP3W 640 36.477 38.481 20.460 0.00 0.00 WT1 +ATOM 2754 H1 TIP3W 640 36.639 37.796 19.811 0.00 0.00 WT1 +ATOM 2755 H2 TIP3W 640 36.540 39.299 19.967 0.00 0.00 WT1 +ATOM 2756 OH2 TIP3W 641 10.693 48.275 26.807 0.00 0.00 WT1 +ATOM 2757 H1 TIP3W 641 10.940 49.195 26.709 0.00 0.00 WT1 +ATOM 2758 H2 TIP3W 641 10.033 48.276 27.500 0.00 0.00 WT1 +ATOM 2759 OH2 TIP3W 642 54.379 58.175 68.861 0.00 0.00 WT1 +ATOM 2760 H1 TIP3W 642 53.693 58.839 68.796 0.00 0.00 WT1 +ATOM 2761 H2 TIP3W 642 54.727 58.275 69.747 0.00 0.00 WT1 +ATOM 2762 OH2 TIP3W 643 15.094 53.471 10.964 0.00 0.00 WT1 +ATOM 2763 H1 TIP3W 643 14.804 54.307 10.599 0.00 0.00 WT1 +ATOM 2764 H2 TIP3W 643 14.431 53.253 11.619 0.00 0.00 WT1 +ATOM 2765 OH2 TIP3W 644 57.970 42.245 38.026 0.00 0.00 WT1 +ATOM 2766 H1 TIP3W 644 57.937 42.004 37.100 0.00 0.00 WT1 +ATOM 2767 H2 TIP3W 644 57.377 41.629 38.455 0.00 0.00 WT1 +ATOM 2768 OH2 TIP3W 645 30.358 6.641 3.016 0.00 0.00 WT1 +ATOM 2769 H1 TIP3W 645 29.976 7.222 2.358 0.00 0.00 WT1 +ATOM 2770 H2 TIP3W 645 30.367 7.162 3.819 0.00 0.00 WT1 +ATOM 2771 OH2 TIP3W 646 35.884 39.738 65.395 0.00 0.00 WT1 +ATOM 2772 H1 TIP3W 646 36.772 39.990 65.140 0.00 0.00 WT1 +ATOM 2773 H2 TIP3W 646 35.860 39.871 66.343 0.00 0.00 WT1 +ATOM 2774 OH2 TIP3W 647 14.089 7.766 17.292 0.00 0.00 WT1 +ATOM 2775 H1 TIP3W 647 14.995 7.550 17.074 0.00 0.00 WT1 +ATOM 2776 H2 TIP3W 647 13.626 7.733 16.455 0.00 0.00 WT1 +ATOM 2777 OH2 TIP3W 648 7.598 21.369 5.321 0.00 0.00 WT1 +ATOM 2778 H1 TIP3W 648 7.343 22.209 4.940 0.00 0.00 WT1 +ATOM 2779 H2 TIP3W 648 7.990 20.885 4.593 0.00 0.00 WT1 +ATOM 2780 OH2 TIP3W 649 39.400 6.467 22.659 0.00 0.00 WT1 +ATOM 2781 H1 TIP3W 649 38.886 5.670 22.784 0.00 0.00 WT1 +ATOM 2782 H2 TIP3W 649 38.895 7.150 23.100 0.00 0.00 WT1 +ATOM 2783 OH2 TIP3W 650 11.308 1.572 7.221 0.00 0.00 WT1 +ATOM 2784 H1 TIP3W 650 12.009 1.635 7.870 0.00 0.00 WT1 +ATOM 2785 H2 TIP3W 650 10.821 2.391 7.315 0.00 0.00 WT1 +ATOM 2786 OH2 TIP3W 651 27.408 68.415 65.632 0.00 0.00 WT1 +ATOM 2787 H1 TIP3W 651 27.199 67.595 66.079 0.00 0.00 WT1 +ATOM 2788 H2 TIP3W 651 27.770 68.977 66.317 0.00 0.00 WT1 +ATOM 2789 OH2 TIP3W 652 0.547 46.861 35.277 0.00 0.00 WT1 +ATOM 2790 H1 TIP3W 652 1.170 46.175 35.039 0.00 0.00 WT1 +ATOM 2791 H2 TIP3W 652 1.091 47.630 35.448 0.00 0.00 WT1 +ATOM 2792 OH2 TIP3W 653 68.131 63.673 5.827 0.00 0.00 WT1 +ATOM 2793 H1 TIP3W 653 68.831 64.158 5.390 0.00 0.00 WT1 +ATOM 2794 H2 TIP3W 653 68.587 63.071 6.415 0.00 0.00 WT1 +ATOM 2795 OH2 TIP3W 654 42.638 45.098 27.116 0.00 0.00 WT1 +ATOM 2796 H1 TIP3W 654 43.012 44.230 27.271 0.00 0.00 WT1 +ATOM 2797 H2 TIP3W 654 43.064 45.404 26.316 0.00 0.00 WT1 +ATOM 2798 OH2 TIP3W 655 28.262 61.182 13.618 0.00 0.00 WT1 +ATOM 2799 H1 TIP3W 655 27.610 60.598 13.230 0.00 0.00 WT1 +ATOM 2800 H2 TIP3W 655 27.772 61.973 13.844 0.00 0.00 WT1 +ATOM 2801 OH2 TIP3W 656 39.024 22.954 56.602 0.00 0.00 WT1 +ATOM 2802 H1 TIP3W 656 38.216 22.485 56.392 0.00 0.00 WT1 +ATOM 2803 H2 TIP3W 656 39.351 22.526 57.393 0.00 0.00 WT1 +ATOM 2804 OH2 TIP3W 657 22.112 17.963 23.697 0.00 0.00 WT1 +ATOM 2805 H1 TIP3W 657 21.982 17.166 23.184 0.00 0.00 WT1 +ATOM 2806 H2 TIP3W 657 22.968 17.847 24.108 0.00 0.00 WT1 +ATOM 2807 OH2 TIP3W 658 62.037 53.261 27.998 0.00 0.00 WT1 +ATOM 2808 H1 TIP3W 658 61.577 52.903 27.239 0.00 0.00 WT1 +ATOM 2809 H2 TIP3W 658 62.776 53.743 27.626 0.00 0.00 WT1 +ATOM 2810 OH2 TIP3W 659 42.137 31.875 28.029 0.00 0.00 WT1 +ATOM 2811 H1 TIP3W 659 41.640 32.446 28.615 0.00 0.00 WT1 +ATOM 2812 H2 TIP3W 659 41.861 30.989 28.266 0.00 0.00 WT1 +ATOM 2813 OH2 TIP3W 660 62.324 7.960 44.468 0.00 0.00 WT1 +ATOM 2814 H1 TIP3W 660 62.888 7.397 44.998 0.00 0.00 WT1 +ATOM 2815 H2 TIP3W 660 62.465 8.839 44.818 0.00 0.00 WT1 +ATOM 2816 OH2 TIP3W 661 41.055 54.826 52.806 0.00 0.00 WT1 +ATOM 2817 H1 TIP3W 661 41.830 54.613 52.286 0.00 0.00 WT1 +ATOM 2818 H2 TIP3W 661 40.516 54.036 52.768 0.00 0.00 WT1 +ATOM 2819 OH2 TIP3W 662 48.580 55.382 44.633 0.00 0.00 WT1 +ATOM 2820 H1 TIP3W 662 48.980 55.115 45.461 0.00 0.00 WT1 +ATOM 2821 H2 TIP3W 662 49.285 55.307 43.990 0.00 0.00 WT1 +ATOM 2822 OH2 TIP3W 663 27.422 1.569 27.573 0.00 0.00 WT1 +ATOM 2823 H1 TIP3W 663 26.866 2.158 28.083 0.00 0.00 WT1 +ATOM 2824 H2 TIP3W 663 27.487 0.778 28.107 0.00 0.00 WT1 +ATOM 2825 OH2 TIP3W 664 27.362 8.898 55.599 0.00 0.00 WT1 +ATOM 2826 H1 TIP3W 664 26.779 9.514 56.045 0.00 0.00 WT1 +ATOM 2827 H2 TIP3W 664 28.081 9.441 55.274 0.00 0.00 WT1 +ATOM 2828 OH2 TIP3W 665 56.561 51.798 16.647 0.00 0.00 WT1 +ATOM 2829 H1 TIP3W 665 57.336 52.359 16.621 0.00 0.00 WT1 +ATOM 2830 H2 TIP3W 665 55.853 52.352 16.320 0.00 0.00 WT1 +ATOM 2831 OH2 TIP3W 666 47.107 62.546 3.465 0.00 0.00 WT1 +ATOM 2832 H1 TIP3W 666 47.786 62.913 2.900 0.00 0.00 WT1 +ATOM 2833 H2 TIP3W 666 47.388 62.769 4.353 0.00 0.00 WT1 +ATOM 2834 OH2 TIP3W 667 26.954 63.905 61.346 0.00 0.00 WT1 +ATOM 2835 H1 TIP3W 667 27.150 63.796 62.276 0.00 0.00 WT1 +ATOM 2836 H2 TIP3W 667 27.529 63.280 60.904 0.00 0.00 WT1 +ATOM 2837 OH2 TIP3W 668 50.868 18.957 9.191 0.00 0.00 WT1 +ATOM 2838 H1 TIP3W 668 50.407 18.348 8.614 0.00 0.00 WT1 +ATOM 2839 H2 TIP3W 668 51.509 19.386 8.624 0.00 0.00 WT1 +ATOM 2840 OH2 TIP3W 669 8.998 27.436 8.023 0.00 0.00 WT1 +ATOM 2841 H1 TIP3W 669 9.694 27.702 7.422 0.00 0.00 WT1 +ATOM 2842 H2 TIP3W 669 8.521 28.244 8.210 0.00 0.00 WT1 +ATOM 2843 OH2 TIP3W 670 32.225 43.843 23.531 0.00 0.00 WT1 +ATOM 2844 H1 TIP3W 670 31.726 44.429 22.962 0.00 0.00 WT1 +ATOM 2845 H2 TIP3W 670 31.624 43.121 23.717 0.00 0.00 WT1 +ATOM 2846 OH2 TIP3W 671 43.411 42.434 20.717 0.00 0.00 WT1 +ATOM 2847 H1 TIP3W 671 43.618 41.503 20.643 0.00 0.00 WT1 +ATOM 2848 H2 TIP3W 671 43.532 42.779 19.832 0.00 0.00 WT1 +ATOM 2849 OH2 TIP3W 672 5.773 60.858 17.237 0.00 0.00 WT1 +ATOM 2850 H1 TIP3W 672 4.977 60.590 17.696 0.00 0.00 WT1 +ATOM 2851 H2 TIP3W 672 6.266 60.046 17.118 0.00 0.00 WT1 +ATOM 2852 OH2 TIP3W 673 8.177 46.535 25.955 0.00 0.00 WT1 +ATOM 2853 H1 TIP3W 673 7.673 46.933 26.664 0.00 0.00 WT1 +ATOM 2854 H2 TIP3W 673 9.089 46.615 26.233 0.00 0.00 WT1 +ATOM 2855 OH2 TIP3W 674 20.530 1.007 29.352 0.00 0.00 WT1 +ATOM 2856 H1 TIP3W 674 20.879 0.127 29.494 0.00 0.00 WT1 +ATOM 2857 H2 TIP3W 674 19.841 1.101 30.011 0.00 0.00 WT1 +ATOM 2858 OH2 TIP3W 675 20.779 34.392 46.713 0.00 0.00 WT1 +ATOM 2859 H1 TIP3W 675 20.846 34.591 47.647 0.00 0.00 WT1 +ATOM 2860 H2 TIP3W 675 21.686 34.374 46.406 0.00 0.00 WT1 +ATOM 2861 OH2 TIP3W 676 57.119 26.084 23.380 0.00 0.00 WT1 +ATOM 2862 H1 TIP3W 676 57.584 25.619 22.685 0.00 0.00 WT1 +ATOM 2863 H2 TIP3W 676 57.305 25.580 24.172 0.00 0.00 WT1 +ATOM 2864 OH2 TIP3W 677 64.615 55.278 5.583 0.00 0.00 WT1 +ATOM 2865 H1 TIP3W 677 64.057 55.429 6.346 0.00 0.00 WT1 +ATOM 2866 H2 TIP3W 677 65.364 54.791 5.927 0.00 0.00 WT1 +ATOM 2867 OH2 TIP3W 679 13.206 59.674 1.137 0.00 0.00 WT1 +ATOM 2868 H1 TIP3W 679 13.308 60.265 1.883 0.00 0.00 WT1 +ATOM 2869 H2 TIP3W 679 13.801 60.021 0.473 0.00 0.00 WT1 +ATOM 2870 OH2 TIP3W 680 20.890 17.317 6.914 0.00 0.00 WT1 +ATOM 2871 H1 TIP3W 680 21.516 16.682 7.262 0.00 0.00 WT1 +ATOM 2872 H2 TIP3W 680 20.039 17.010 7.225 0.00 0.00 WT1 +ATOM 2873 OH2 TIP3W 681 35.433 38.920 47.851 0.00 0.00 WT1 +ATOM 2874 H1 TIP3W 681 35.993 38.179 48.084 0.00 0.00 WT1 +ATOM 2875 H2 TIP3W 681 35.993 39.488 47.322 0.00 0.00 WT1 +ATOM 2876 OH2 TIP3W 682 49.752 9.367 9.691 0.00 0.00 WT1 +ATOM 2877 H1 TIP3W 682 50.071 8.968 8.881 0.00 0.00 WT1 +ATOM 2878 H2 TIP3W 682 49.955 8.725 10.371 0.00 0.00 WT1 +ATOM 2879 OH2 TIP3W 683 3.389 30.890 59.648 0.00 0.00 WT1 +ATOM 2880 H1 TIP3W 683 3.604 30.227 60.304 0.00 0.00 WT1 +ATOM 2881 H2 TIP3W 683 3.560 30.461 58.809 0.00 0.00 WT1 +ATOM 2882 OH2 TIP3W 684 64.559 25.509 6.684 0.00 0.00 WT1 +ATOM 2883 H1 TIP3W 684 65.432 25.123 6.616 0.00 0.00 WT1 +ATOM 2884 H2 TIP3W 684 63.960 24.777 6.534 0.00 0.00 WT1 +ATOM 2885 OH2 TIP3W 685 60.104 54.089 52.640 0.00 0.00 WT1 +ATOM 2886 H1 TIP3W 685 59.723 54.533 51.883 0.00 0.00 WT1 +ATOM 2887 H2 TIP3W 685 59.892 53.165 52.509 0.00 0.00 WT1 +ATOM 2888 OH2 TIP3W 686 49.143 42.747 49.565 0.00 0.00 WT1 +ATOM 2889 H1 TIP3W 686 49.986 43.047 49.904 0.00 0.00 WT1 +ATOM 2890 H2 TIP3W 686 48.518 42.947 50.262 0.00 0.00 WT1 +ATOM 2891 OH2 TIP3W 687 20.301 43.025 6.495 0.00 0.00 WT1 +ATOM 2892 H1 TIP3W 687 21.195 43.051 6.834 0.00 0.00 WT1 +ATOM 2893 H2 TIP3W 687 19.754 42.886 7.268 0.00 0.00 WT1 +ATOM 2894 OH2 TIP3W 689 69.853 7.688 55.060 0.00 0.00 WT1 +ATOM 2895 H1 TIP3W 689 70.037 7.685 54.121 0.00 0.00 WT1 +ATOM 2896 H2 TIP3W 689 70.712 7.778 55.473 0.00 0.00 WT1 +ATOM 2897 OH2 TIP3W 690 26.904 28.212 48.700 0.00 0.00 WT1 +ATOM 2898 H1 TIP3W 690 26.600 28.815 49.378 0.00 0.00 WT1 +ATOM 2899 H2 TIP3W 690 26.639 28.622 47.877 0.00 0.00 WT1 +ATOM 2900 OH2 TIP3W 692 3.530 30.781 6.526 0.00 0.00 WT1 +ATOM 2901 H1 TIP3W 692 2.877 30.799 7.225 0.00 0.00 WT1 +ATOM 2902 H2 TIP3W 692 3.864 29.884 6.531 0.00 0.00 WT1 +ATOM 2903 OH2 TIP3W 693 65.558 19.188 6.272 0.00 0.00 WT1 +ATOM 2904 H1 TIP3W 693 64.976 19.076 5.521 0.00 0.00 WT1 +ATOM 2905 H2 TIP3W 693 66.373 18.760 6.010 0.00 0.00 WT1 +ATOM 2906 OH2 TIP3W 694 61.026 2.413 8.182 0.00 0.00 WT1 +ATOM 2907 H1 TIP3W 694 61.290 2.853 7.373 0.00 0.00 WT1 +ATOM 2908 H2 TIP3W 694 60.862 1.507 7.920 0.00 0.00 WT1 +ATOM 2909 OH2 TIP3W 695 16.806 27.380 54.390 0.00 0.00 WT1 +ATOM 2910 H1 TIP3W 695 16.696 27.471 53.444 0.00 0.00 WT1 +ATOM 2911 H2 TIP3W 695 17.754 27.384 54.523 0.00 0.00 WT1 +ATOM 2912 OH2 TIP3W 696 11.821 69.428 48.856 0.00 0.00 WT1 +ATOM 2913 H1 TIP3W 696 11.182 69.874 48.300 0.00 0.00 WT1 +ATOM 2914 H2 TIP3W 696 11.355 69.266 49.676 0.00 0.00 WT1 +ATOM 2915 OH2 TIP3W 697 27.772 28.303 70.285 0.00 0.00 WT1 +ATOM 2916 H1 TIP3W 697 27.699 29.248 70.152 0.00 0.00 WT1 +ATOM 2917 H2 TIP3W 697 27.112 27.927 69.703 0.00 0.00 WT1 +ATOM 2918 OH2 TIP3W 698 7.764 12.409 60.668 0.00 0.00 WT1 +ATOM 2919 H1 TIP3W 698 8.165 13.078 61.223 0.00 0.00 WT1 +ATOM 2920 H2 TIP3W 698 6.899 12.759 60.457 0.00 0.00 WT1 +ATOM 2921 OH2 TIP3W 699 40.532 31.492 50.496 0.00 0.00 WT1 +ATOM 2922 H1 TIP3W 699 40.786 32.382 50.253 0.00 0.00 WT1 +ATOM 2923 H2 TIP3W 699 40.487 31.507 51.452 0.00 0.00 WT1 +ATOM 2924 OH2 TIP3W 700 19.959 3.285 31.420 0.00 0.00 WT1 +ATOM 2925 H1 TIP3W 700 19.372 3.340 32.175 0.00 0.00 WT1 +ATOM 2926 H2 TIP3W 700 20.811 3.063 31.795 0.00 0.00 WT1 +ATOM 2927 OH2 TIP3W 701 61.811 27.109 50.539 0.00 0.00 WT1 +ATOM 2928 H1 TIP3W 701 62.139 27.996 50.395 0.00 0.00 WT1 +ATOM 2929 H2 TIP3W 701 62.529 26.540 50.264 0.00 0.00 WT1 +ATOM 2930 OH2 TIP3W 702 52.015 25.606 4.225 0.00 0.00 WT1 +ATOM 2931 H1 TIP3W 702 51.214 25.506 3.711 0.00 0.00 WT1 +ATOM 2932 H2 TIP3W 702 52.184 26.548 4.225 0.00 0.00 WT1 +ATOM 2933 OH2 TIP3W 703 60.647 27.536 33.278 0.00 0.00 WT1 +ATOM 2934 H1 TIP3W 703 61.176 27.136 32.588 0.00 0.00 WT1 +ATOM 2935 H2 TIP3W 703 59.997 28.059 32.809 0.00 0.00 WT1 +ATOM 2936 OH2 TIP3W 704 47.928 26.196 56.767 0.00 0.00 WT1 +ATOM 2937 H1 TIP3W 704 47.064 26.409 57.118 0.00 0.00 WT1 +ATOM 2938 H2 TIP3W 704 48.134 26.921 56.177 0.00 0.00 WT1 +ATOM 2939 OH2 TIP3W 705 56.323 35.209 14.989 0.00 0.00 WT1 +ATOM 2940 H1 TIP3W 705 56.539 34.293 15.160 0.00 0.00 WT1 +ATOM 2941 H2 TIP3W 705 56.993 35.502 14.371 0.00 0.00 WT1 +ATOM 2942 OH2 TIP3W 706 52.780 1.795 51.801 0.00 0.00 WT1 +ATOM 2943 H1 TIP3W 706 52.785 2.582 51.257 0.00 0.00 WT1 +ATOM 2944 H2 TIP3W 706 53.705 1.590 51.936 0.00 0.00 WT1 +ATOM 2945 OH2 TIP3W 707 8.686 13.923 58.236 0.00 0.00 WT1 +ATOM 2946 H1 TIP3W 707 9.430 13.670 58.782 0.00 0.00 WT1 +ATOM 2947 H2 TIP3W 707 9.026 13.900 57.342 0.00 0.00 WT1 +ATOM 2948 OH2 TIP3W 708 13.965 40.059 26.931 0.00 0.00 WT1 +ATOM 2949 H1 TIP3W 708 14.181 40.862 26.458 0.00 0.00 WT1 +ATOM 2950 H2 TIP3W 708 14.011 40.304 27.855 0.00 0.00 WT1 +ATOM 2951 OH2 TIP3W 709 64.313 67.754 56.864 0.00 0.00 WT1 +ATOM 2952 H1 TIP3W 709 63.660 67.431 56.244 0.00 0.00 WT1 +ATOM 2953 H2 TIP3W 709 63.907 67.640 57.723 0.00 0.00 WT1 +ATOM 2954 OH2 TIP3W 710 57.052 6.252 13.158 0.00 0.00 WT1 +ATOM 2955 H1 TIP3W 710 56.982 6.743 13.977 0.00 0.00 WT1 +ATOM 2956 H2 TIP3W 710 57.666 5.544 13.354 0.00 0.00 WT1 +ATOM 2957 OH2 TIP3W 711 7.197 47.584 5.386 0.00 0.00 WT1 +ATOM 2958 H1 TIP3W 711 6.770 48.421 5.202 0.00 0.00 WT1 +ATOM 2959 H2 TIP3W 711 7.345 47.196 4.524 0.00 0.00 WT1 +ATOM 2960 OH2 TIP3W 712 33.688 14.633 26.827 0.00 0.00 WT1 +ATOM 2961 H1 TIP3W 712 33.224 13.824 26.614 0.00 0.00 WT1 +ATOM 2962 H2 TIP3W 712 33.055 15.328 26.647 0.00 0.00 WT1 +ATOM 2963 OH2 TIP3W 713 70.289 46.462 30.204 0.00 0.00 WT1 +ATOM 2964 H1 TIP3W 713 70.032 47.352 30.445 0.00 0.00 WT1 +ATOM 2965 H2 TIP3W 713 71.074 46.575 29.669 0.00 0.00 WT1 +ATOM 2966 OH2 TIP3W 714 10.974 66.926 52.141 0.00 0.00 WT1 +ATOM 2967 H1 TIP3W 714 11.774 67.119 52.629 0.00 0.00 WT1 +ATOM 2968 H2 TIP3W 714 10.638 67.784 51.881 0.00 0.00 WT1 +ATOM 2969 OH2 TIP3W 715 66.087 66.820 7.077 0.00 0.00 WT1 +ATOM 2970 H1 TIP3W 715 65.390 66.461 6.528 0.00 0.00 WT1 +ATOM 2971 H2 TIP3W 715 66.649 67.300 6.469 0.00 0.00 WT1 +ATOM 2972 OH2 TIP3W 716 25.790 13.142 23.245 0.00 0.00 WT1 +ATOM 2973 H1 TIP3W 716 26.362 13.717 22.737 0.00 0.00 WT1 +ATOM 2974 H2 TIP3W 716 25.772 13.533 24.119 0.00 0.00 WT1 +ATOM 2975 OH2 TIP3W 717 5.936 2.230 2.596 0.00 0.00 WT1 +ATOM 2976 H1 TIP3W 717 6.388 1.595 2.040 0.00 0.00 WT1 +ATOM 2977 H2 TIP3W 717 5.262 1.719 3.045 0.00 0.00 WT1 +ATOM 2978 OH2 TIP3W 718 24.877 3.875 66.476 0.00 0.00 WT1 +ATOM 2979 H1 TIP3W 718 24.274 4.413 66.989 0.00 0.00 WT1 +ATOM 2980 H2 TIP3W 718 25.746 4.203 66.706 0.00 0.00 WT1 +ATOM 2981 OH2 TIP3W 719 24.595 64.147 52.696 0.00 0.00 WT1 +ATOM 2982 H1 TIP3W 719 23.939 64.177 51.999 0.00 0.00 WT1 +ATOM 2983 H2 TIP3W 719 24.095 63.943 53.487 0.00 0.00 WT1 +ATOM 2984 OH2 TIP3W 720 5.439 56.123 41.085 0.00 0.00 WT1 +ATOM 2985 H1 TIP3W 720 4.865 56.498 41.753 0.00 0.00 WT1 +ATOM 2986 H2 TIP3W 720 5.814 55.346 41.501 0.00 0.00 WT1 +ATOM 2987 OH2 TIP3W 721 40.360 68.780 39.668 0.00 0.00 WT1 +ATOM 2988 H1 TIP3W 721 40.351 69.715 39.461 0.00 0.00 WT1 +ATOM 2989 H2 TIP3W 721 40.774 68.728 40.529 0.00 0.00 WT1 +ATOM 2990 OH2 TIP3W 722 57.071 47.803 10.957 0.00 0.00 WT1 +ATOM 2991 H1 TIP3W 722 56.162 47.991 10.724 0.00 0.00 WT1 +ATOM 2992 H2 TIP3W 722 57.578 48.481 10.509 0.00 0.00 WT1 +ATOM 2993 OH2 TIP3W 723 9.608 63.643 44.977 0.00 0.00 WT1 +ATOM 2994 H1 TIP3W 723 10.099 64.357 44.572 0.00 0.00 WT1 +ATOM 2995 H2 TIP3W 723 8.735 63.701 44.588 0.00 0.00 WT1 +ATOM 2996 OH2 TIP3W 724 25.200 41.328 4.407 0.00 0.00 WT1 +ATOM 2997 H1 TIP3W 724 25.478 42.244 4.401 0.00 0.00 WT1 +ATOM 2998 H2 TIP3W 724 24.725 41.226 5.231 0.00 0.00 WT1 +ATOM 2999 OH2 TIP3W 725 14.092 31.914 1.054 0.00 0.00 WT1 +ATOM 3000 H1 TIP3W 725 14.185 32.298 0.182 0.00 0.00 WT1 +ATOM 3001 H2 TIP3W 725 14.592 32.495 1.627 0.00 0.00 WT1 +ATOM 3002 OH2 TIP3W 726 39.475 8.979 49.177 0.00 0.00 WT1 +ATOM 3003 H1 TIP3W 726 39.598 9.579 49.912 0.00 0.00 WT1 +ATOM 3004 H2 TIP3W 726 38.527 8.862 49.118 0.00 0.00 WT1 +ATOM 3005 OH2 TIP3W 727 36.861 1.037 68.070 0.00 0.00 WT1 +ATOM 3006 H1 TIP3W 727 36.414 1.766 67.641 0.00 0.00 WT1 +ATOM 3007 H2 TIP3W 727 36.269 0.773 68.775 0.00 0.00 WT1 +ATOM 3008 OH2 TIP3W 728 67.886 60.968 70.393 0.00 0.00 WT1 +ATOM 3009 H1 TIP3W 728 67.042 60.651 70.714 0.00 0.00 WT1 +ATOM 3010 H2 TIP3W 728 67.681 61.396 69.561 0.00 0.00 WT1 +ATOM 3011 OH2 TIP3W 729 13.461 35.369 0.837 0.00 0.00 WT1 +ATOM 3012 H1 TIP3W 729 13.149 35.835 0.061 0.00 0.00 WT1 +ATOM 3013 H2 TIP3W 729 13.856 34.568 0.493 0.00 0.00 WT1 +ATOM 3014 OH2 TIP3W 730 58.302 43.355 6.657 0.00 0.00 WT1 +ATOM 3015 H1 TIP3W 730 58.666 42.475 6.759 0.00 0.00 WT1 +ATOM 3016 H2 TIP3W 730 58.635 43.841 7.411 0.00 0.00 WT1 +ATOM 3017 OH2 TIP3W 731 44.392 64.371 34.355 0.00 0.00 WT1 +ATOM 3018 H1 TIP3W 731 44.233 63.485 34.029 0.00 0.00 WT1 +ATOM 3019 H2 TIP3W 731 43.931 64.405 35.193 0.00 0.00 WT1 +ATOM 3020 OH2 TIP3W 732 24.182 67.823 35.786 0.00 0.00 WT1 +ATOM 3021 H1 TIP3W 732 23.325 67.935 36.198 0.00 0.00 WT1 +ATOM 3022 H2 TIP3W 732 24.679 67.290 36.407 0.00 0.00 WT1 +ATOM 3023 OH2 TIP3W 733 45.867 4.631 39.943 0.00 0.00 WT1 +ATOM 3024 H1 TIP3W 733 46.229 5.267 39.326 0.00 0.00 WT1 +ATOM 3025 H2 TIP3W 733 46.634 4.234 40.356 0.00 0.00 WT1 +ATOM 3026 OH2 TIP3W 734 31.614 33.957 3.851 0.00 0.00 WT1 +ATOM 3027 H1 TIP3W 734 31.223 34.737 4.246 0.00 0.00 WT1 +ATOM 3028 H2 TIP3W 734 31.320 33.977 2.940 0.00 0.00 WT1 +ATOM 3029 OH2 TIP3W 735 44.340 61.108 47.267 0.00 0.00 WT1 +ATOM 3030 H1 TIP3W 735 44.497 60.284 46.807 0.00 0.00 WT1 +ATOM 3031 H2 TIP3W 735 44.457 60.893 48.193 0.00 0.00 WT1 +ATOM 3032 OH2 TIP3W 736 38.585 17.098 29.524 0.00 0.00 WT1 +ATOM 3033 H1 TIP3W 736 38.264 16.343 29.030 0.00 0.00 WT1 +ATOM 3034 H2 TIP3W 736 37.912 17.255 30.186 0.00 0.00 WT1 +ATOM 3035 OH2 TIP3W 737 13.217 16.704 50.090 0.00 0.00 WT1 +ATOM 3036 H1 TIP3W 737 12.796 15.885 49.829 0.00 0.00 WT1 +ATOM 3037 H2 TIP3W 737 14.143 16.573 49.889 0.00 0.00 WT1 +ATOM 3038 OH2 TIP3W 738 50.634 20.028 45.480 0.00 0.00 WT1 +ATOM 3039 H1 TIP3W 738 50.360 20.156 46.388 0.00 0.00 WT1 +ATOM 3040 H2 TIP3W 738 50.258 19.183 45.233 0.00 0.00 WT1 +ATOM 3041 OH2 TIP3W 739 17.115 8.574 66.669 0.00 0.00 WT1 +ATOM 3042 H1 TIP3W 739 16.396 8.096 67.082 0.00 0.00 WT1 +ATOM 3043 H2 TIP3W 739 17.742 7.896 66.419 0.00 0.00 WT1 +ATOM 3044 OH2 TIP3W 740 67.108 28.500 60.088 0.00 0.00 WT1 +ATOM 3045 H1 TIP3W 740 67.303 27.790 60.700 0.00 0.00 WT1 +ATOM 3046 H2 TIP3W 740 66.171 28.414 59.912 0.00 0.00 WT1 +ATOM 3047 OH2 TIP3W 741 21.978 20.426 53.763 0.00 0.00 WT1 +ATOM 3048 H1 TIP3W 741 22.038 19.478 53.643 0.00 0.00 WT1 +ATOM 3049 H2 TIP3W 741 21.279 20.699 53.170 0.00 0.00 WT1 +ATOM 3050 OH2 TIP3W 742 68.739 11.630 16.773 0.00 0.00 WT1 +ATOM 3051 H1 TIP3W 742 68.143 12.093 16.185 0.00 0.00 WT1 +ATOM 3052 H2 TIP3W 742 68.236 11.510 17.579 0.00 0.00 WT1 +ATOM 3053 OH2 TIP3W 743 47.527 49.319 60.266 0.00 0.00 WT1 +ATOM 3054 H1 TIP3W 743 46.962 49.661 59.572 0.00 0.00 WT1 +ATOM 3055 H2 TIP3W 743 48.302 48.997 59.806 0.00 0.00 WT1 +ATOM 3056 OH2 TIP3W 744 14.027 55.624 0.266 0.00 0.00 WT1 +ATOM 3057 H1 TIP3W 744 14.807 55.619 0.820 0.00 0.00 WT1 +ATOM 3058 H2 TIP3W 744 14.148 54.883 -0.327 0.00 0.00 WT1 +ATOM 3059 OH2 TIP3W 745 63.658 39.278 7.128 0.00 0.00 WT1 +ATOM 3060 H1 TIP3W 745 64.581 39.427 6.921 0.00 0.00 WT1 +ATOM 3061 H2 TIP3W 745 63.521 38.346 6.956 0.00 0.00 WT1 +ATOM 3062 OH2 TIP3W 746 55.077 24.445 61.385 0.00 0.00 WT1 +ATOM 3063 H1 TIP3W 746 54.783 25.299 61.066 0.00 0.00 WT1 +ATOM 3064 H2 TIP3W 746 54.300 24.060 61.790 0.00 0.00 WT1 +ATOM 3065 OH2 TIP3W 747 42.440 21.600 23.127 0.00 0.00 WT1 +ATOM 3066 H1 TIP3W 747 42.638 22.497 22.860 0.00 0.00 WT1 +ATOM 3067 H2 TIP3W 747 43.259 21.123 22.995 0.00 0.00 WT1 +ATOM 3068 OH2 TIP3W 748 34.398 2.279 52.768 0.00 0.00 WT1 +ATOM 3069 H1 TIP3W 748 34.112 3.185 52.882 0.00 0.00 WT1 +ATOM 3070 H2 TIP3W 748 34.150 1.844 53.584 0.00 0.00 WT1 +ATOM 3071 OH2 TIP3W 749 25.175 67.773 54.387 0.00 0.00 WT1 +ATOM 3072 H1 TIP3W 749 25.769 68.464 54.093 0.00 0.00 WT1 +ATOM 3073 H2 TIP3W 749 24.550 67.672 53.668 0.00 0.00 WT1 +ATOM 3074 OH2 TIP3W 750 53.239 49.271 8.123 0.00 0.00 WT1 +ATOM 3075 H1 TIP3W 750 52.807 49.697 8.864 0.00 0.00 WT1 +ATOM 3076 H2 TIP3W 750 52.570 49.245 7.439 0.00 0.00 WT1 +ATOM 3077 OH2 TIP3W 751 68.211 17.892 61.900 0.00 0.00 WT1 +ATOM 3078 H1 TIP3W 751 68.565 18.726 61.590 0.00 0.00 WT1 +ATOM 3079 H2 TIP3W 751 68.035 17.394 61.102 0.00 0.00 WT1 +ATOM 3080 OH2 TIP3W 752 62.272 18.641 42.189 0.00 0.00 WT1 +ATOM 3081 H1 TIP3W 752 62.062 18.042 42.906 0.00 0.00 WT1 +ATOM 3082 H2 TIP3W 752 61.602 18.469 41.528 0.00 0.00 WT1 +ATOM 3083 OH2 TIP3W 753 5.736 20.986 14.540 0.00 0.00 WT1 +ATOM 3084 H1 TIP3W 753 5.451 20.988 13.626 0.00 0.00 WT1 +ATOM 3085 H2 TIP3W 753 5.014 20.577 15.016 0.00 0.00 WT1 +ATOM 3086 OH2 TIP3W 754 57.856 34.134 25.486 0.00 0.00 WT1 +ATOM 3087 H1 TIP3W 754 58.233 33.993 26.354 0.00 0.00 WT1 +ATOM 3088 H2 TIP3W 754 58.263 33.465 24.936 0.00 0.00 WT1 +ATOM 3089 OH2 TIP3W 755 1.984 37.537 26.068 0.00 0.00 WT1 +ATOM 3090 H1 TIP3W 755 1.594 37.588 26.940 0.00 0.00 WT1 +ATOM 3091 H2 TIP3W 755 1.240 37.415 25.478 0.00 0.00 WT1 +ATOM 3092 OH2 TIP3W 756 58.768 16.431 64.453 0.00 0.00 WT1 +ATOM 3093 H1 TIP3W 756 59.255 16.299 63.640 0.00 0.00 WT1 +ATOM 3094 H2 TIP3W 756 58.151 17.135 64.253 0.00 0.00 WT1 +ATOM 3095 OH2 TIP3W 757 31.547 15.319 32.049 0.00 0.00 WT1 +ATOM 3096 H1 TIP3W 757 31.405 15.609 32.949 0.00 0.00 WT1 +ATOM 3097 H2 TIP3W 757 30.705 15.457 31.615 0.00 0.00 WT1 +ATOM 3098 OH2 TIP3W 758 69.799 6.073 6.744 0.00 0.00 WT1 +ATOM 3099 H1 TIP3W 758 69.062 6.670 6.618 0.00 0.00 WT1 +ATOM 3100 H2 TIP3W 758 70.456 6.596 7.204 0.00 0.00 WT1 +ATOM 3101 OH2 TIP3W 759 44.502 16.420 11.343 0.00 0.00 WT1 +ATOM 3102 H1 TIP3W 759 44.806 16.908 12.108 0.00 0.00 WT1 +ATOM 3103 H2 TIP3W 759 43.942 15.733 11.703 0.00 0.00 WT1 +ATOM 3104 OH2 TIP3W 760 59.210 48.131 47.638 0.00 0.00 WT1 +ATOM 3105 H1 TIP3W 760 58.740 47.913 48.444 0.00 0.00 WT1 +ATOM 3106 H2 TIP3W 760 60.031 47.644 47.701 0.00 0.00 WT1 +ATOM 3107 OH2 TIP3W 761 16.871 35.118 35.303 0.00 0.00 WT1 +ATOM 3108 H1 TIP3W 761 17.605 35.375 35.860 0.00 0.00 WT1 +ATOM 3109 H2 TIP3W 761 17.077 35.493 34.447 0.00 0.00 WT1 +ATOM 3110 OH2 TIP3W 762 18.507 15.946 5.102 0.00 0.00 WT1 +ATOM 3111 H1 TIP3W 762 18.990 15.840 4.282 0.00 0.00 WT1 +ATOM 3112 H2 TIP3W 762 17.920 16.685 4.941 0.00 0.00 WT1 +ATOM 3113 OH2 TIP3W 763 14.773 57.875 2.849 0.00 0.00 WT1 +ATOM 3114 H1 TIP3W 763 15.542 58.413 3.038 0.00 0.00 WT1 +ATOM 3115 H2 TIP3W 763 14.342 58.321 2.120 0.00 0.00 WT1 +ATOM 3116 OH2 TIP3W 764 68.360 11.083 38.344 0.00 0.00 WT1 +ATOM 3117 H1 TIP3W 764 68.551 11.904 38.797 0.00 0.00 WT1 +ATOM 3118 H2 TIP3W 764 69.219 10.740 38.096 0.00 0.00 WT1 +ATOM 3119 OH2 TIP3W 765 59.232 33.354 21.127 0.00 0.00 WT1 +ATOM 3120 H1 TIP3W 765 59.380 32.422 21.291 0.00 0.00 WT1 +ATOM 3121 H2 TIP3W 765 58.929 33.393 20.220 0.00 0.00 WT1 +ATOM 3122 OH2 TIP3W 766 8.177 15.420 17.553 0.00 0.00 WT1 +ATOM 3123 H1 TIP3W 766 8.542 15.140 16.714 0.00 0.00 WT1 +ATOM 3124 H2 TIP3W 766 8.751 16.130 17.839 0.00 0.00 WT1 +ATOM 3125 OH2 TIP3W 767 50.768 48.826 24.643 0.00 0.00 WT1 +ATOM 3126 H1 TIP3W 767 51.643 48.545 24.911 0.00 0.00 WT1 +ATOM 3127 H2 TIP3W 767 50.517 48.208 23.957 0.00 0.00 WT1 +ATOM 3128 OH2 TIP3W 768 35.785 66.524 29.524 0.00 0.00 WT1 +ATOM 3129 H1 TIP3W 768 35.143 66.794 30.181 0.00 0.00 WT1 +ATOM 3130 H2 TIP3W 768 35.402 66.792 28.689 0.00 0.00 WT1 +ATOM 3131 OH2 TIP3W 769 65.392 11.717 57.770 0.00 0.00 WT1 +ATOM 3132 H1 TIP3W 769 64.751 12.240 57.289 0.00 0.00 WT1 +ATOM 3133 H2 TIP3W 769 66.170 12.273 57.816 0.00 0.00 WT1 +ATOM 3134 OH2 TIP3W 770 52.235 1.010 34.929 0.00 0.00 WT1 +ATOM 3135 H1 TIP3W 770 52.212 0.092 34.657 0.00 0.00 WT1 +ATOM 3136 H2 TIP3W 770 53.143 1.159 35.193 0.00 0.00 WT1 +ATOM 3137 OH2 TIP3W 771 36.186 69.483 10.774 0.00 0.00 WT1 +ATOM 3138 H1 TIP3W 771 36.990 69.362 10.268 0.00 0.00 WT1 +ATOM 3139 H2 TIP3W 771 36.430 70.093 11.470 0.00 0.00 WT1 +ATOM 3140 OH2 TIP3W 772 12.361 16.356 44.002 0.00 0.00 WT1 +ATOM 3141 H1 TIP3W 772 12.003 16.209 44.877 0.00 0.00 WT1 +ATOM 3142 H2 TIP3W 772 12.723 17.241 44.036 0.00 0.00 WT1 +ATOM 3143 OH2 TIP3W 773 61.319 42.943 63.419 0.00 0.00 WT1 +ATOM 3144 H1 TIP3W 773 61.859 43.714 63.596 0.00 0.00 WT1 +ATOM 3145 H2 TIP3W 773 60.520 43.295 63.026 0.00 0.00 WT1 +ATOM 3146 OH2 TIP3W 774 37.436 63.776 22.766 0.00 0.00 WT1 +ATOM 3147 H1 TIP3W 774 36.687 63.677 23.354 0.00 0.00 WT1 +ATOM 3148 H2 TIP3W 774 38.159 63.347 23.224 0.00 0.00 WT1 +ATOM 3149 OH2 TIP3W 775 16.926 56.709 12.416 0.00 0.00 WT1 +ATOM 3150 H1 TIP3W 775 17.690 56.680 11.839 0.00 0.00 WT1 +ATOM 3151 H2 TIP3W 775 16.581 57.596 12.312 0.00 0.00 WT1 +ATOM 3152 OH2 TIP3W 776 18.229 32.875 23.093 0.00 0.00 WT1 +ATOM 3153 H1 TIP3W 776 17.674 33.617 22.852 0.00 0.00 WT1 +ATOM 3154 H2 TIP3W 776 17.616 32.153 23.231 0.00 0.00 WT1 +ATOM 3155 OH2 TIP3W 777 9.904 55.536 62.739 0.00 0.00 WT1 +ATOM 3156 H1 TIP3W 777 10.800 55.306 62.984 0.00 0.00 WT1 +ATOM 3157 H2 TIP3W 777 9.945 56.469 62.529 0.00 0.00 WT1 +ATOM 3158 OH2 TIP3W 778 51.968 42.480 42.083 0.00 0.00 WT1 +ATOM 3159 H1 TIP3W 778 52.888 42.736 42.150 0.00 0.00 WT1 +ATOM 3160 H2 TIP3W 778 51.744 42.160 42.956 0.00 0.00 WT1 +ATOM 3161 OH2 TIP3W 780 33.530 4.337 57.802 0.00 0.00 WT1 +ATOM 3162 H1 TIP3W 780 32.647 4.026 57.603 0.00 0.00 WT1 +ATOM 3163 H2 TIP3W 780 34.105 3.635 57.499 0.00 0.00 WT1 +ATOM 3164 OH2 TIP3W 781 1.767 54.295 57.174 0.00 0.00 WT1 +ATOM 3165 H1 TIP3W 781 1.983 53.458 56.763 0.00 0.00 WT1 +ATOM 3166 H2 TIP3W 781 1.799 54.930 56.459 0.00 0.00 WT1 +ATOM 3167 OH2 TIP3W 782 13.740 11.286 16.342 0.00 0.00 WT1 +ATOM 3168 H1 TIP3W 782 14.532 10.833 16.633 0.00 0.00 WT1 +ATOM 3169 H2 TIP3W 782 14.035 12.172 16.132 0.00 0.00 WT1 +ATOM 3170 OH2 TIP3W 783 27.253 20.623 64.068 0.00 0.00 WT1 +ATOM 3171 H1 TIP3W 783 28.105 20.214 64.220 0.00 0.00 WT1 +ATOM 3172 H2 TIP3W 783 26.739 19.949 63.625 0.00 0.00 WT1 +ATOM 3173 OH2 TIP3W 784 24.159 9.762 7.794 0.00 0.00 WT1 +ATOM 3174 H1 TIP3W 784 23.396 10.316 7.632 0.00 0.00 WT1 +ATOM 3175 H2 TIP3W 784 24.051 9.463 8.697 0.00 0.00 WT1 +ATOM 3176 OH2 TIP3W 785 51.330 63.904 50.471 0.00 0.00 WT1 +ATOM 3177 H1 TIP3W 785 51.211 63.329 51.227 0.00 0.00 WT1 +ATOM 3178 H2 TIP3W 785 50.950 64.740 50.742 0.00 0.00 WT1 +ATOM 3179 OH2 TIP3W 786 66.273 3.392 27.912 0.00 0.00 WT1 +ATOM 3180 H1 TIP3W 786 66.596 2.712 28.503 0.00 0.00 WT1 +ATOM 3181 H2 TIP3W 786 65.642 3.886 28.436 0.00 0.00 WT1 +ATOM 3182 OH2 TIP3W 787 4.385 64.675 1.236 0.00 0.00 WT1 +ATOM 3183 H1 TIP3W 787 5.156 65.149 1.548 0.00 0.00 WT1 +ATOM 3184 H2 TIP3W 787 4.632 63.752 1.289 0.00 0.00 WT1 +ATOM 3185 OH2 TIP3W 788 33.857 59.764 68.997 0.00 0.00 WT1 +ATOM 3186 H1 TIP3W 788 33.778 58.854 69.282 0.00 0.00 WT1 +ATOM 3187 H2 TIP3W 788 34.492 59.737 68.282 0.00 0.00 WT1 +ATOM 3188 OH2 TIP3W 789 62.075 23.202 60.902 0.00 0.00 WT1 +ATOM 3189 H1 TIP3W 789 62.149 22.838 61.784 0.00 0.00 WT1 +ATOM 3190 H2 TIP3W 789 61.691 24.069 61.032 0.00 0.00 WT1 +ATOM 3191 OH2 TIP3W 790 58.983 66.897 27.354 0.00 0.00 WT1 +ATOM 3192 H1 TIP3W 790 59.028 67.845 27.479 0.00 0.00 WT1 +ATOM 3193 H2 TIP3W 790 58.252 66.617 27.904 0.00 0.00 WT1 +ATOM 3194 OH2 TIP3W 791 28.413 10.866 44.720 0.00 0.00 WT1 +ATOM 3195 H1 TIP3W 791 29.250 10.420 44.591 0.00 0.00 WT1 +ATOM 3196 H2 TIP3W 791 27.755 10.225 44.451 0.00 0.00 WT1 +ATOM 3197 OH2 TIP3W 792 63.334 21.267 19.707 0.00 0.00 WT1 +ATOM 3198 H1 TIP3W 792 63.847 20.875 20.413 0.00 0.00 WT1 +ATOM 3199 H2 TIP3W 792 63.032 22.102 20.065 0.00 0.00 WT1 +ATOM 3200 OH2 TIP3W 793 63.795 5.927 18.676 0.00 0.00 WT1 +ATOM 3201 H1 TIP3W 793 64.064 5.461 17.884 0.00 0.00 WT1 +ATOM 3202 H2 TIP3W 793 64.325 6.725 18.676 0.00 0.00 WT1 +ATOM 3203 OH2 TIP3W 794 12.899 54.736 34.067 0.00 0.00 WT1 +ATOM 3204 H1 TIP3W 794 13.540 54.577 34.760 0.00 0.00 WT1 +ATOM 3205 H2 TIP3W 794 12.063 54.468 34.448 0.00 0.00 WT1 +ATOM 3206 OH2 TIP3W 795 32.493 38.994 8.640 0.00 0.00 WT1 +ATOM 3207 H1 TIP3W 795 32.241 38.084 8.799 0.00 0.00 WT1 +ATOM 3208 H2 TIP3W 795 31.758 39.509 8.971 0.00 0.00 WT1 +ATOM 3209 OH2 TIP3W 796 52.659 34.060 4.399 0.00 0.00 WT1 +ATOM 3210 H1 TIP3W 796 51.717 33.967 4.254 0.00 0.00 WT1 +ATOM 3211 H2 TIP3W 796 53.043 33.289 3.982 0.00 0.00 WT1 +ATOM 3212 OH2 TIP3W 797 3.551 53.409 62.668 0.00 0.00 WT1 +ATOM 3213 H1 TIP3W 797 3.489 54.363 62.611 0.00 0.00 WT1 +ATOM 3214 H2 TIP3W 797 3.373 53.103 61.778 0.00 0.00 WT1 +ATOM 3215 OH2 TIP3W 798 32.901 58.185 55.323 0.00 0.00 WT1 +ATOM 3216 H1 TIP3W 798 33.375 57.574 54.758 0.00 0.00 WT1 +ATOM 3217 H2 TIP3W 798 32.064 57.753 55.494 0.00 0.00 WT1 +ATOM 3218 OH2 TIP3W 799 35.956 31.209 1.805 0.00 0.00 WT1 +ATOM 3219 H1 TIP3W 799 36.760 31.407 1.324 0.00 0.00 WT1 +ATOM 3220 H2 TIP3W 799 36.112 31.554 2.685 0.00 0.00 WT1 +ATOM 3221 OH2 TIP3W 800 54.002 63.816 50.642 0.00 0.00 WT1 +ATOM 3222 H1 TIP3W 800 53.977 62.930 51.001 0.00 0.00 WT1 +ATOM 3223 H2 TIP3W 800 53.084 64.039 50.489 0.00 0.00 WT1 +ATOM 3224 OH2 TIP3W 801 63.722 29.980 54.836 0.00 0.00 WT1 +ATOM 3225 H1 TIP3W 801 62.969 30.379 54.401 0.00 0.00 WT1 +ATOM 3226 H2 TIP3W 801 63.827 29.131 54.405 0.00 0.00 WT1 +ATOM 3227 OH2 TIP3W 802 32.813 35.062 46.928 0.00 0.00 WT1 +ATOM 3228 H1 TIP3W 802 32.028 34.942 47.463 0.00 0.00 WT1 +ATOM 3229 H2 TIP3W 802 33.182 35.893 47.228 0.00 0.00 WT1 +ATOM 3230 OH2 TIP3W 803 63.735 40.063 14.493 0.00 0.00 WT1 +ATOM 3231 H1 TIP3W 803 63.978 40.073 13.567 0.00 0.00 WT1 +ATOM 3232 H2 TIP3W 803 64.494 39.686 14.937 0.00 0.00 WT1 +ATOM 3233 OH2 TIP3W 804 5.046 62.079 5.241 0.00 0.00 WT1 +ATOM 3234 H1 TIP3W 804 4.723 62.957 5.039 0.00 0.00 WT1 +ATOM 3235 H2 TIP3W 804 4.744 61.539 4.511 0.00 0.00 WT1 +ATOM 3236 OH2 TIP3W 805 42.024 39.657 4.696 0.00 0.00 WT1 +ATOM 3237 H1 TIP3W 805 41.901 38.752 4.984 0.00 0.00 WT1 +ATOM 3238 H2 TIP3W 805 42.749 39.614 4.073 0.00 0.00 WT1 +ATOM 3239 OH2 TIP3W 806 61.448 39.932 12.329 0.00 0.00 WT1 +ATOM 3240 H1 TIP3W 806 61.245 39.033 12.073 0.00 0.00 WT1 +ATOM 3241 H2 TIP3W 806 61.799 40.335 11.535 0.00 0.00 WT1 +ATOM 3242 OH2 TIP3W 807 33.295 12.252 30.700 0.00 0.00 WT1 +ATOM 3243 H1 TIP3W 807 33.507 12.708 31.515 0.00 0.00 WT1 +ATOM 3244 H2 TIP3W 807 33.709 12.778 30.016 0.00 0.00 WT1 +ATOM 3245 OH2 TIP3W 808 32.344 9.035 47.240 0.00 0.00 WT1 +ATOM 3246 H1 TIP3W 808 32.622 9.227 46.344 0.00 0.00 WT1 +ATOM 3247 H2 TIP3W 808 32.988 9.478 47.792 0.00 0.00 WT1 +ATOM 3248 OH2 TIP3W 809 53.293 48.302 4.437 0.00 0.00 WT1 +ATOM 3249 H1 TIP3W 809 52.706 47.966 5.115 0.00 0.00 WT1 +ATOM 3250 H2 TIP3W 809 52.753 48.336 3.648 0.00 0.00 WT1 +ATOM 3251 OH2 TIP3W 810 64.147 62.916 38.984 0.00 0.00 WT1 +ATOM 3252 H1 TIP3W 810 64.739 63.664 38.901 0.00 0.00 WT1 +ATOM 3253 H2 TIP3W 810 63.494 63.197 39.626 0.00 0.00 WT1 +ATOM 3254 OH2 TIP3W 811 51.627 62.000 66.833 0.00 0.00 WT1 +ATOM 3255 H1 TIP3W 811 51.122 62.619 67.361 0.00 0.00 WT1 +ATOM 3256 H2 TIP3W 811 52.360 62.515 66.496 0.00 0.00 WT1 +ATOM 3257 OH2 TIP3W 812 12.389 7.860 61.146 0.00 0.00 WT1 +ATOM 3258 H1 TIP3W 812 13.000 8.322 60.573 0.00 0.00 WT1 +ATOM 3259 H2 TIP3W 812 11.752 8.526 61.404 0.00 0.00 WT1 +ATOM 3260 OH2 TIP3W 813 11.688 62.224 17.638 0.00 0.00 WT1 +ATOM 3261 H1 TIP3W 813 11.864 61.793 16.801 0.00 0.00 WT1 +ATOM 3262 H2 TIP3W 813 12.263 61.781 18.262 0.00 0.00 WT1 +ATOM 3263 OH2 TIP3W 814 48.982 52.674 42.208 0.00 0.00 WT1 +ATOM 3264 H1 TIP3W 814 49.007 52.971 41.299 0.00 0.00 WT1 +ATOM 3265 H2 TIP3W 814 49.507 51.873 42.213 0.00 0.00 WT1 +ATOM 3266 OH2 TIP3W 815 6.066 20.405 68.383 0.00 0.00 WT1 +ATOM 3267 H1 TIP3W 815 5.271 20.810 68.039 0.00 0.00 WT1 +ATOM 3268 H2 TIP3W 815 6.041 20.586 69.322 0.00 0.00 WT1 +ATOM 3269 OH2 TIP3W 816 69.215 41.286 18.348 0.00 0.00 WT1 +ATOM 3270 H1 TIP3W 816 69.428 41.577 17.462 0.00 0.00 WT1 +ATOM 3271 H2 TIP3W 816 70.061 41.237 18.794 0.00 0.00 WT1 +ATOM 3272 OH2 TIP3W 817 49.364 6.786 39.130 0.00 0.00 WT1 +ATOM 3273 H1 TIP3W 817 49.234 7.365 38.379 0.00 0.00 WT1 +ATOM 3274 H2 TIP3W 817 50.314 6.736 39.233 0.00 0.00 WT1 +ATOM 3275 OH2 TIP3W 818 21.386 18.829 10.236 0.00 0.00 WT1 +ATOM 3276 H1 TIP3W 818 20.630 19.007 10.795 0.00 0.00 WT1 +ATOM 3277 H2 TIP3W 818 21.979 19.564 10.392 0.00 0.00 WT1 +ATOM 3278 OH2 TIP3W 819 60.979 56.684 18.709 0.00 0.00 WT1 +ATOM 3279 H1 TIP3W 819 61.201 56.859 19.623 0.00 0.00 WT1 +ATOM 3280 H2 TIP3W 819 61.581 57.232 18.206 0.00 0.00 WT1 +ATOM 3281 OH2 TIP3W 820 4.308 15.710 31.268 0.00 0.00 WT1 +ATOM 3282 H1 TIP3W 820 3.797 14.915 31.417 0.00 0.00 WT1 +ATOM 3283 H2 TIP3W 820 5.035 15.649 31.888 0.00 0.00 WT1 +ATOM 3284 OH2 TIP3W 821 4.063 63.151 54.367 0.00 0.00 WT1 +ATOM 3285 H1 TIP3W 821 5.006 63.283 54.270 0.00 0.00 WT1 +ATOM 3286 H2 TIP3W 821 3.866 63.465 55.250 0.00 0.00 WT1 +ATOM 3287 OH2 TIP3W 822 21.211 22.773 44.527 0.00 0.00 WT1 +ATOM 3288 H1 TIP3W 822 21.553 22.699 43.636 0.00 0.00 WT1 +ATOM 3289 H2 TIP3W 822 20.897 21.894 44.738 0.00 0.00 WT1 +ATOM 3290 OH2 TIP3W 823 41.657 60.324 64.836 0.00 0.00 WT1 +ATOM 3291 H1 TIP3W 823 41.471 60.765 65.664 0.00 0.00 WT1 +ATOM 3292 H2 TIP3W 823 41.062 59.574 64.824 0.00 0.00 WT1 +ATOM 3293 OH2 TIP3W 824 28.375 9.308 1.418 0.00 0.00 WT1 +ATOM 3294 H1 TIP3W 824 28.875 9.823 2.051 0.00 0.00 WT1 +ATOM 3295 H2 TIP3W 824 28.501 9.764 0.585 0.00 0.00 WT1 +ATOM 3296 OH2 TIP3W 825 19.784 65.906 49.044 0.00 0.00 WT1 +ATOM 3297 H1 TIP3W 825 20.295 66.368 48.379 0.00 0.00 WT1 +ATOM 3298 H2 TIP3W 825 19.056 66.497 49.238 0.00 0.00 WT1 +ATOM 3299 OH2 TIP3W 826 32.432 2.868 15.687 0.00 0.00 WT1 +ATOM 3300 H1 TIP3W 826 31.702 3.302 15.244 0.00 0.00 WT1 +ATOM 3301 H2 TIP3W 826 32.554 3.368 16.494 0.00 0.00 WT1 +ATOM 3302 OH2 TIP3W 827 52.372 12.044 34.412 0.00 0.00 WT1 +ATOM 3303 H1 TIP3W 827 52.936 12.388 35.104 0.00 0.00 WT1 +ATOM 3304 H2 TIP3W 827 52.953 11.941 33.658 0.00 0.00 WT1 +ATOM 3305 OH2 TIP3W 828 33.263 63.585 62.720 0.00 0.00 WT1 +ATOM 3306 H1 TIP3W 828 33.245 63.910 61.820 0.00 0.00 WT1 +ATOM 3307 H2 TIP3W 828 33.450 64.359 63.251 0.00 0.00 WT1 +ATOM 3308 OH2 TIP3W 829 57.341 17.173 69.948 0.00 0.00 WT1 +ATOM 3309 H1 TIP3W 829 56.583 16.660 69.670 0.00 0.00 WT1 +ATOM 3310 H2 TIP3W 829 57.981 17.056 69.246 0.00 0.00 WT1 +ATOM 3311 OH2 TIP3W 830 50.774 4.708 69.094 0.00 0.00 WT1 +ATOM 3312 H1 TIP3W 830 50.647 4.627 68.149 0.00 0.00 WT1 +ATOM 3313 H2 TIP3W 830 50.117 5.347 69.371 0.00 0.00 WT1 +ATOM 3314 OH2 TIP3W 831 49.017 24.220 32.111 0.00 0.00 WT1 +ATOM 3315 H1 TIP3W 831 49.409 23.439 31.721 0.00 0.00 WT1 +ATOM 3316 H2 TIP3W 831 49.298 24.938 31.544 0.00 0.00 WT1 +ATOM 3317 OH2 TIP3W 832 52.895 32.235 43.705 0.00 0.00 WT1 +ATOM 3318 H1 TIP3W 832 52.271 32.908 43.434 0.00 0.00 WT1 +ATOM 3319 H2 TIP3W 832 52.932 32.311 44.658 0.00 0.00 WT1 +ATOM 3320 OH2 TIP3W 833 21.373 10.617 7.588 0.00 0.00 WT1 +ATOM 3321 H1 TIP3W 833 21.038 11.486 7.368 0.00 0.00 WT1 +ATOM 3322 H2 TIP3W 833 20.959 10.404 8.424 0.00 0.00 WT1 +ATOM 3323 OH2 TIP3W 834 47.592 43.236 2.493 0.00 0.00 WT1 +ATOM 3324 H1 TIP3W 834 47.335 43.735 3.268 0.00 0.00 WT1 +ATOM 3325 H2 TIP3W 834 47.026 43.567 1.795 0.00 0.00 WT1 +ATOM 3326 OH2 TIP3W 835 4.064 1.907 37.201 0.00 0.00 WT1 +ATOM 3327 H1 TIP3W 835 4.099 2.863 37.188 0.00 0.00 WT1 +ATOM 3328 H2 TIP3W 835 4.615 1.637 36.466 0.00 0.00 WT1 +ATOM 3329 OH2 TIP3W 836 63.621 54.893 63.655 0.00 0.00 WT1 +ATOM 3330 H1 TIP3W 836 62.874 54.866 64.254 0.00 0.00 WT1 +ATOM 3331 H2 TIP3W 836 63.286 55.335 62.875 0.00 0.00 WT1 +ATOM 3332 OH2 TIP3W 837 17.081 11.569 36.840 0.00 0.00 WT1 +ATOM 3333 H1 TIP3W 837 16.127 11.641 36.869 0.00 0.00 WT1 +ATOM 3334 H2 TIP3W 837 17.284 11.440 35.913 0.00 0.00 WT1 +ATOM 3335 OH2 TIP3W 838 12.212 36.286 35.372 0.00 0.00 WT1 +ATOM 3336 H1 TIP3W 838 12.862 35.729 35.801 0.00 0.00 WT1 +ATOM 3337 H2 TIP3W 838 12.584 36.465 34.508 0.00 0.00 WT1 +ATOM 3338 OH2 TIP3W 839 41.016 0.857 18.114 0.00 0.00 WT1 +ATOM 3339 H1 TIP3W 839 41.896 1.232 18.086 0.00 0.00 WT1 +ATOM 3340 H2 TIP3W 839 40.550 1.286 17.396 0.00 0.00 WT1 +ATOM 3341 OH2 TIP3W 840 70.248 19.590 51.595 0.00 0.00 WT1 +ATOM 3342 H1 TIP3W 840 70.667 18.773 51.864 0.00 0.00 WT1 +ATOM 3343 H2 TIP3W 840 70.909 20.263 51.754 0.00 0.00 WT1 +ATOM 3344 OH2 TIP3W 841 51.825 42.035 18.473 0.00 0.00 WT1 +ATOM 3345 H1 TIP3W 841 51.673 41.351 17.822 0.00 0.00 WT1 +ATOM 3346 H2 TIP3W 841 51.431 41.693 19.276 0.00 0.00 WT1 +ATOM 3347 OH2 TIP3W 842 12.569 42.611 35.633 0.00 0.00 WT1 +ATOM 3348 H1 TIP3W 842 13.481 42.793 35.409 0.00 0.00 WT1 +ATOM 3349 H2 TIP3W 842 12.388 41.761 35.233 0.00 0.00 WT1 +ATOM 3350 OH2 TIP3W 843 70.438 15.377 35.295 0.00 0.00 WT1 +ATOM 3351 H1 TIP3W 843 70.154 15.488 34.388 0.00 0.00 WT1 +ATOM 3352 H2 TIP3W 843 71.366 15.151 35.230 0.00 0.00 WT1 +ATOM 3353 OH2 TIP3W 844 36.411 64.067 69.216 0.00 0.00 WT1 +ATOM 3354 H1 TIP3W 844 36.052 63.302 68.766 0.00 0.00 WT1 +ATOM 3355 H2 TIP3W 844 36.978 63.702 69.895 0.00 0.00 WT1 +ATOM 3356 OH2 TIP3W 845 51.172 2.519 0.733 0.00 0.00 WT1 +ATOM 3357 H1 TIP3W 845 52.118 2.380 0.690 0.00 0.00 WT1 +ATOM 3358 H2 TIP3W 845 50.985 3.127 0.018 0.00 0.00 WT1 +ATOM 3359 OH2 TIP3W 846 1.394 39.908 13.571 0.00 0.00 WT1 +ATOM 3360 H1 TIP3W 846 2.255 40.211 13.859 0.00 0.00 WT1 +ATOM 3361 H2 TIP3W 846 1.383 38.975 13.787 0.00 0.00 WT1 +ATOM 3362 OH2 TIP3W 847 32.975 17.444 0.484 0.00 0.00 WT1 +ATOM 3363 H1 TIP3W 847 33.147 18.281 0.916 0.00 0.00 WT1 +ATOM 3364 H2 TIP3W 847 32.353 17.000 1.061 0.00 0.00 WT1 +ATOM 3365 OH2 TIP3W 848 22.168 57.746 18.471 0.00 0.00 WT1 +ATOM 3366 H1 TIP3W 848 21.997 58.671 18.645 0.00 0.00 WT1 +ATOM 3367 H2 TIP3W 848 21.663 57.552 17.681 0.00 0.00 WT1 +ATOM 3368 OH2 TIP3W 849 46.015 39.187 64.014 0.00 0.00 WT1 +ATOM 3369 H1 TIP3W 849 46.261 39.594 63.184 0.00 0.00 WT1 +ATOM 3370 H2 TIP3W 849 46.736 39.399 64.608 0.00 0.00 WT1 +ATOM 3371 OH2 TIP3W 850 42.239 33.375 59.946 0.00 0.00 WT1 +ATOM 3372 H1 TIP3W 850 42.721 34.133 59.616 0.00 0.00 WT1 +ATOM 3373 H2 TIP3W 850 42.450 33.345 60.879 0.00 0.00 WT1 +ATOM 3374 OH2 TIP3W 851 27.226 63.201 2.946 0.00 0.00 WT1 +ATOM 3375 H1 TIP3W 851 27.499 63.679 3.728 0.00 0.00 WT1 +ATOM 3376 H2 TIP3W 851 26.345 63.526 2.760 0.00 0.00 WT1 +ATOM 3377 OH2 TIP3W 852 3.257 30.991 45.187 0.00 0.00 WT1 +ATOM 3378 H1 TIP3W 852 3.305 30.745 44.264 0.00 0.00 WT1 +ATOM 3379 H2 TIP3W 852 2.364 31.317 45.302 0.00 0.00 WT1 +ATOM 3380 OH2 TIP3W 853 26.858 51.780 36.091 0.00 0.00 WT1 +ATOM 3381 H1 TIP3W 853 26.164 51.123 36.035 0.00 0.00 WT1 +ATOM 3382 H2 TIP3W 853 26.562 52.490 35.522 0.00 0.00 WT1 +ATOM 3383 OH2 TIP3W 854 50.233 13.368 23.819 0.00 0.00 WT1 +ATOM 3384 H1 TIP3W 854 49.901 12.607 23.343 0.00 0.00 WT1 +ATOM 3385 H2 TIP3W 854 51.153 13.430 23.561 0.00 0.00 WT1 +ATOM 3386 OH2 TIP3W 855 60.552 52.072 66.393 0.00 0.00 WT1 +ATOM 3387 H1 TIP3W 855 60.292 52.703 67.065 0.00 0.00 WT1 +ATOM 3388 H2 TIP3W 855 61.343 51.663 66.743 0.00 0.00 WT1 +ATOM 3389 OH2 TIP3W 856 63.934 42.771 37.502 0.00 0.00 WT1 +ATOM 3390 H1 TIP3W 856 63.747 42.362 38.347 0.00 0.00 WT1 +ATOM 3391 H2 TIP3W 856 64.791 42.426 37.252 0.00 0.00 WT1 +ATOM 3392 OH2 TIP3W 857 31.790 16.849 7.458 0.00 0.00 WT1 +ATOM 3393 H1 TIP3W 857 31.473 16.390 8.235 0.00 0.00 WT1 +ATOM 3394 H2 TIP3W 857 31.150 16.641 6.778 0.00 0.00 WT1 +ATOM 3395 OH2 TIP3W 858 16.294 19.012 44.599 0.00 0.00 WT1 +ATOM 3396 H1 TIP3W 858 16.713 19.714 45.097 0.00 0.00 WT1 +ATOM 3397 H2 TIP3W 858 15.506 18.800 45.100 0.00 0.00 WT1 +ATOM 3398 OH2 TIP3W 859 36.061 32.358 10.234 0.00 0.00 WT1 +ATOM 3399 H1 TIP3W 859 36.260 33.294 10.265 0.00 0.00 WT1 +ATOM 3400 H2 TIP3W 859 36.753 31.984 9.689 0.00 0.00 WT1 +ATOM 3401 OH2 TIP3W 860 30.414 54.797 31.049 0.00 0.00 WT1 +ATOM 3402 H1 TIP3W 860 30.335 55.707 30.762 0.00 0.00 WT1 +ATOM 3403 H2 TIP3W 860 30.059 54.285 30.321 0.00 0.00 WT1 +ATOM 3404 OH2 TIP3W 861 1.143 11.378 37.762 0.00 0.00 WT1 +ATOM 3405 H1 TIP3W 861 1.748 12.111 37.876 0.00 0.00 WT1 +ATOM 3406 H2 TIP3W 861 0.662 11.587 36.962 0.00 0.00 WT1 +ATOM 3407 OH2 TIP3W 862 8.806 30.129 69.550 0.00 0.00 WT1 +ATOM 3408 H1 TIP3W 862 8.001 30.217 70.059 0.00 0.00 WT1 +ATOM 3409 H2 TIP3W 862 8.700 30.745 68.824 0.00 0.00 WT1 +ATOM 3410 OH2 TIP3W 863 17.886 42.756 18.338 0.00 0.00 WT1 +ATOM 3411 H1 TIP3W 863 17.894 41.800 18.291 0.00 0.00 WT1 +ATOM 3412 H2 TIP3W 863 18.252 43.041 17.501 0.00 0.00 WT1 +ATOM 3413 OH2 TIP3W 864 3.608 11.467 40.166 0.00 0.00 WT1 +ATOM 3414 H1 TIP3W 864 3.531 11.189 41.078 0.00 0.00 WT1 +ATOM 3415 H2 TIP3W 864 3.065 10.847 39.679 0.00 0.00 WT1 +ATOM 3416 OH2 TIP3W 865 17.903 33.999 44.658 0.00 0.00 WT1 +ATOM 3417 H1 TIP3W 865 16.991 34.235 44.490 0.00 0.00 WT1 +ATOM 3418 H2 TIP3W 865 18.374 34.293 43.879 0.00 0.00 WT1 +ATOM 3419 OH2 TIP3W 866 40.552 43.177 28.529 0.00 0.00 WT1 +ATOM 3420 H1 TIP3W 866 40.886 43.739 27.830 0.00 0.00 WT1 +ATOM 3421 H2 TIP3W 866 40.290 42.371 28.084 0.00 0.00 WT1 +ATOM 3422 OH2 TIP3W 867 17.907 40.707 11.284 0.00 0.00 WT1 +ATOM 3423 H1 TIP3W 867 17.510 41.120 12.051 0.00 0.00 WT1 +ATOM 3424 H2 TIP3W 867 17.177 40.284 10.834 0.00 0.00 WT1 +ATOM 3425 OH2 TIP3W 869 59.730 53.080 35.080 0.00 0.00 WT1 +ATOM 3426 H1 TIP3W 869 59.268 52.736 35.845 0.00 0.00 WT1 +ATOM 3427 H2 TIP3W 869 59.092 53.649 34.649 0.00 0.00 WT1 +ATOM 3428 OH2 TIP3W 870 29.647 44.203 21.695 0.00 0.00 WT1 +ATOM 3429 H1 TIP3W 870 28.820 43.729 21.606 0.00 0.00 WT1 +ATOM 3430 H2 TIP3W 870 29.806 44.574 20.827 0.00 0.00 WT1 +ATOM 3431 OH2 TIP3W 871 26.689 44.890 11.376 0.00 0.00 WT1 +ATOM 3432 H1 TIP3W 871 26.119 45.652 11.479 0.00 0.00 WT1 +ATOM 3433 H2 TIP3W 871 27.519 45.250 11.064 0.00 0.00 WT1 +ATOM 3434 OH2 TIP3W 872 44.637 62.964 9.000 0.00 0.00 WT1 +ATOM 3435 H1 TIP3W 872 44.034 62.383 8.537 0.00 0.00 WT1 +ATOM 3436 H2 TIP3W 872 44.906 63.605 8.342 0.00 0.00 WT1 +ATOM 3437 OH2 TIP3W 873 18.692 16.079 19.735 0.00 0.00 WT1 +ATOM 3438 H1 TIP3W 873 19.635 16.215 19.834 0.00 0.00 WT1 +ATOM 3439 H2 TIP3W 873 18.313 16.441 20.536 0.00 0.00 WT1 +ATOM 3440 OH2 TIP3W 874 57.263 38.422 50.606 0.00 0.00 WT1 +ATOM 3441 H1 TIP3W 874 57.117 38.040 51.471 0.00 0.00 WT1 +ATOM 3442 H2 TIP3W 874 58.186 38.248 50.419 0.00 0.00 WT1 +ATOM 3443 OH2 TIP3W 875 51.030 8.462 62.569 0.00 0.00 WT1 +ATOM 3444 H1 TIP3W 875 50.626 8.098 63.357 0.00 0.00 WT1 +ATOM 3445 H2 TIP3W 875 51.971 8.413 62.737 0.00 0.00 WT1 +ATOM 3446 OH2 TIP3W 876 63.257 48.865 8.330 0.00 0.00 WT1 +ATOM 3447 H1 TIP3W 876 63.753 49.308 9.019 0.00 0.00 WT1 +ATOM 3448 H2 TIP3W 876 62.403 48.688 8.724 0.00 0.00 WT1 +ATOM 3449 OH2 TIP3W 877 45.592 57.947 22.554 0.00 0.00 WT1 +ATOM 3450 H1 TIP3W 877 45.890 58.394 23.347 0.00 0.00 WT1 +ATOM 3451 H2 TIP3W 877 46.170 58.273 21.864 0.00 0.00 WT1 +ATOM 3452 OH2 TIP3W 878 54.604 50.876 3.997 0.00 0.00 WT1 +ATOM 3453 H1 TIP3W 878 54.087 50.285 4.545 0.00 0.00 WT1 +ATOM 3454 H2 TIP3W 878 54.863 50.342 3.246 0.00 0.00 WT1 +ATOM 3455 OH2 TIP3W 880 42.861 15.447 15.677 0.00 0.00 WT1 +ATOM 3456 H1 TIP3W 880 41.970 15.211 15.934 0.00 0.00 WT1 +ATOM 3457 H2 TIP3W 880 43.217 15.906 16.437 0.00 0.00 WT1 +ATOM 3458 OH2 TIP3W 881 37.717 61.499 8.881 0.00 0.00 WT1 +ATOM 3459 H1 TIP3W 881 36.974 62.070 9.076 0.00 0.00 WT1 +ATOM 3460 H2 TIP3W 881 38.190 61.430 9.711 0.00 0.00 WT1 +ATOM 3461 OH2 TIP3W 883 15.874 62.863 64.301 0.00 0.00 WT1 +ATOM 3462 H1 TIP3W 883 15.074 62.374 64.106 0.00 0.00 WT1 +ATOM 3463 H2 TIP3W 883 16.393 62.267 64.841 0.00 0.00 WT1 +ATOM 3464 OH2 TIP3W 884 35.986 28.918 8.936 0.00 0.00 WT1 +ATOM 3465 H1 TIP3W 884 35.910 28.460 8.099 0.00 0.00 WT1 +ATOM 3466 H2 TIP3W 884 35.154 29.380 9.034 0.00 0.00 WT1 +ATOM 3467 OH2 TIP3W 885 25.490 1.983 54.267 0.00 0.00 WT1 +ATOM 3468 H1 TIP3W 885 24.943 2.749 54.443 0.00 0.00 WT1 +ATOM 3469 H2 TIP3W 885 25.037 1.260 54.701 0.00 0.00 WT1 +ATOM 3470 OH2 TIP3W 886 62.117 56.264 36.496 0.00 0.00 WT1 +ATOM 3471 H1 TIP3W 886 62.202 56.713 35.654 0.00 0.00 WT1 +ATOM 3472 H2 TIP3W 886 61.247 55.866 36.469 0.00 0.00 WT1 +ATOM 3473 OH2 TIP3W 887 35.924 68.855 4.653 0.00 0.00 WT1 +ATOM 3474 H1 TIP3W 887 35.521 69.154 5.468 0.00 0.00 WT1 +ATOM 3475 H2 TIP3W 887 35.370 69.221 3.963 0.00 0.00 WT1 +ATOM 3476 OH2 TIP3W 889 4.595 60.597 7.445 0.00 0.00 WT1 +ATOM 3477 H1 TIP3W 889 5.284 60.799 8.077 0.00 0.00 WT1 +ATOM 3478 H2 TIP3W 889 4.757 61.193 6.713 0.00 0.00 WT1 +ATOM 3479 OH2 TIP3W 890 54.863 15.361 3.345 0.00 0.00 WT1 +ATOM 3480 H1 TIP3W 890 54.850 15.917 2.566 0.00 0.00 WT1 +ATOM 3481 H2 TIP3W 890 54.188 15.729 3.914 0.00 0.00 WT1 +ATOM 3482 OH2 TIP3W 891 19.641 57.729 63.831 0.00 0.00 WT1 +ATOM 3483 H1 TIP3W 891 18.724 57.695 63.557 0.00 0.00 WT1 +ATOM 3484 H2 TIP3W 891 19.608 58.010 64.745 0.00 0.00 WT1 +ATOM 3485 OH2 TIP3W 893 33.198 8.250 44.573 0.00 0.00 WT1 +ATOM 3486 H1 TIP3W 893 33.063 7.305 44.499 0.00 0.00 WT1 +ATOM 3487 H2 TIP3W 893 33.930 8.434 43.984 0.00 0.00 WT1 +ATOM 3488 OH2 TIP3W 894 26.988 25.379 30.926 0.00 0.00 WT1 +ATOM 3489 H1 TIP3W 894 27.090 25.783 30.065 0.00 0.00 WT1 +ATOM 3490 H2 TIP3W 894 26.929 26.118 31.532 0.00 0.00 WT1 +ATOM 3491 OH2 TIP3W 895 15.924 7.426 26.673 0.00 0.00 WT1 +ATOM 3492 H1 TIP3W 895 16.160 7.510 25.749 0.00 0.00 WT1 +ATOM 3493 H2 TIP3W 895 15.202 8.042 26.794 0.00 0.00 WT1 +ATOM 3494 OH2 TIP3W 896 32.334 66.254 63.220 0.00 0.00 WT1 +ATOM 3495 H1 TIP3W 896 31.901 67.000 63.634 0.00 0.00 WT1 +ATOM 3496 H2 TIP3W 896 31.618 65.734 62.854 0.00 0.00 WT1 +ATOM 3497 OH2 TIP3W 897 58.427 59.317 0.840 0.00 0.00 WT1 +ATOM 3498 H1 TIP3W 897 58.961 59.067 1.595 0.00 0.00 WT1 +ATOM 3499 H2 TIP3W 897 58.421 60.274 0.857 0.00 0.00 WT1 +ATOM 3500 OH2 TIP3W 898 63.762 32.517 36.313 0.00 0.00 WT1 +ATOM 3501 H1 TIP3W 898 63.743 31.640 36.696 0.00 0.00 WT1 +ATOM 3502 H2 TIP3W 898 64.596 32.557 35.845 0.00 0.00 WT1 +ATOM 3503 OH2 TIP3W 899 40.720 3.511 53.457 0.00 0.00 WT1 +ATOM 3504 H1 TIP3W 899 40.296 2.652 53.457 0.00 0.00 WT1 +ATOM 3505 H2 TIP3W 899 41.454 3.416 54.064 0.00 0.00 WT1 +ATOM 3506 OH2 TIP3W 900 3.653 13.599 17.105 0.00 0.00 WT1 +ATOM 3507 H1 TIP3W 900 3.578 12.650 16.999 0.00 0.00 WT1 +ATOM 3508 H2 TIP3W 900 3.341 13.766 17.994 0.00 0.00 WT1 +ATOM 3509 OH2 TIP3W 901 16.942 64.445 50.826 0.00 0.00 WT1 +ATOM 3510 H1 TIP3W 901 17.320 65.098 50.237 0.00 0.00 WT1 +ATOM 3511 H2 TIP3W 901 16.156 64.864 51.177 0.00 0.00 WT1 +ATOM 3512 OH2 TIP3W 902 57.397 63.843 38.414 0.00 0.00 WT1 +ATOM 3513 H1 TIP3W 902 57.592 63.272 37.670 0.00 0.00 WT1 +ATOM 3514 H2 TIP3W 902 56.562 63.519 38.751 0.00 0.00 WT1 +ATOM 3515 OH2 TIP3W 903 31.235 58.114 2.724 0.00 0.00 WT1 +ATOM 3516 H1 TIP3W 903 30.561 57.926 2.070 0.00 0.00 WT1 +ATOM 3517 H2 TIP3W 903 31.522 59.004 2.523 0.00 0.00 WT1 +ATOM 3518 OH2 TIP3W 904 20.037 43.744 27.399 0.00 0.00 WT1 +ATOM 3519 H1 TIP3W 904 19.764 43.345 28.226 0.00 0.00 WT1 +ATOM 3520 H2 TIP3W 904 20.935 44.034 27.558 0.00 0.00 WT1 +ATOM 3521 OH2 TIP3W 905 15.738 38.094 34.929 0.00 0.00 WT1 +ATOM 3522 H1 TIP3W 905 15.222 37.977 35.726 0.00 0.00 WT1 +ATOM 3523 H2 TIP3W 905 15.878 39.039 34.870 0.00 0.00 WT1 +ATOM 3524 OH2 TIP3W 906 64.220 47.296 41.876 0.00 0.00 WT1 +ATOM 3525 H1 TIP3W 906 64.389 48.071 41.339 0.00 0.00 WT1 +ATOM 3526 H2 TIP3W 906 63.801 46.677 41.278 0.00 0.00 WT1 +ATOM 3527 OH2 TIP3W 907 40.342 8.696 9.524 0.00 0.00 WT1 +ATOM 3528 H1 TIP3W 907 40.272 8.214 10.349 0.00 0.00 WT1 +ATOM 3529 H2 TIP3W 907 41.172 9.169 9.593 0.00 0.00 WT1 +ATOM 3530 OH2 TIP3W 908 63.911 53.004 51.063 0.00 0.00 WT1 +ATOM 3531 H1 TIP3W 908 63.906 53.521 50.257 0.00 0.00 WT1 +ATOM 3532 H2 TIP3W 908 64.351 52.189 50.822 0.00 0.00 WT1 +ATOM 3533 OH2 TIP3W 909 18.754 55.786 42.214 0.00 0.00 WT1 +ATOM 3534 H1 TIP3W 909 18.450 56.430 42.854 0.00 0.00 WT1 +ATOM 3535 H2 TIP3W 909 17.959 55.333 41.934 0.00 0.00 WT1 +ATOM 3536 OH2 TIP3W 910 44.651 64.696 44.209 0.00 0.00 WT1 +ATOM 3537 H1 TIP3W 910 44.636 65.619 43.957 0.00 0.00 WT1 +ATOM 3538 H2 TIP3W 910 45.353 64.635 44.857 0.00 0.00 WT1 +ATOM 3539 OH2 TIP3W 911 27.728 56.010 31.321 0.00 0.00 WT1 +ATOM 3540 H1 TIP3W 911 28.327 56.426 30.701 0.00 0.00 WT1 +ATOM 3541 H2 TIP3W 911 26.879 56.413 31.142 0.00 0.00 WT1 +ATOM 3542 OH2 TIP3W 912 6.030 13.125 58.695 0.00 0.00 WT1 +ATOM 3543 H1 TIP3W 912 5.908 12.290 58.243 0.00 0.00 WT1 +ATOM 3544 H2 TIP3W 912 6.942 13.361 58.521 0.00 0.00 WT1 +ATOM 3545 OH2 TIP3W 913 21.217 20.276 69.751 0.00 0.00 WT1 +ATOM 3546 H1 TIP3W 913 22.105 20.292 69.394 0.00 0.00 WT1 +ATOM 3547 H2 TIP3W 913 21.340 20.300 70.700 0.00 0.00 WT1 +ATOM 3548 OH2 TIP3W 914 23.856 6.011 43.645 0.00 0.00 WT1 +ATOM 3549 H1 TIP3W 914 23.582 5.405 42.957 0.00 0.00 WT1 +ATOM 3550 H2 TIP3W 914 24.572 6.511 43.254 0.00 0.00 WT1 +ATOM 3551 OH2 TIP3W 915 42.129 46.997 40.715 0.00 0.00 WT1 +ATOM 3552 H1 TIP3W 915 42.815 47.074 40.052 0.00 0.00 WT1 +ATOM 3553 H2 TIP3W 915 41.753 46.129 40.571 0.00 0.00 WT1 +ATOM 3554 OH2 TIP3W 916 63.290 6.841 33.923 0.00 0.00 WT1 +ATOM 3555 H1 TIP3W 916 63.727 7.434 33.311 0.00 0.00 WT1 +ATOM 3556 H2 TIP3W 916 62.408 7.201 34.016 0.00 0.00 WT1 +ATOM 3557 OH2 TIP3W 917 45.320 30.505 70.041 0.00 0.00 WT1 +ATOM 3558 H1 TIP3W 917 45.937 30.678 69.330 0.00 0.00 WT1 +ATOM 3559 H2 TIP3W 917 44.616 30.002 69.632 0.00 0.00 WT1 +ATOM 3560 OH2 TIP3W 918 1.141 40.660 47.375 0.00 0.00 WT1 +ATOM 3561 H1 TIP3W 918 0.241 40.796 47.079 0.00 0.00 WT1 +ATOM 3562 H2 TIP3W 918 1.622 40.425 46.581 0.00 0.00 WT1 +ATOM 3563 OH2 TIP3W 919 21.363 14.214 67.896 0.00 0.00 WT1 +ATOM 3564 H1 TIP3W 919 20.863 14.989 68.153 0.00 0.00 WT1 +ATOM 3565 H2 TIP3W 919 21.585 14.366 66.977 0.00 0.00 WT1 +ATOM 3566 OH2 TIP3W 920 3.150 68.698 31.003 0.00 0.00 WT1 +ATOM 3567 H1 TIP3W 920 3.993 68.913 31.401 0.00 0.00 WT1 +ATOM 3568 H2 TIP3W 920 2.771 69.546 30.769 0.00 0.00 WT1 +ATOM 3569 OH2 TIP3W 921 62.364 39.590 23.405 0.00 0.00 WT1 +ATOM 3570 H1 TIP3W 921 61.624 39.404 22.828 0.00 0.00 WT1 +ATOM 3571 H2 TIP3W 921 61.967 39.959 24.194 0.00 0.00 WT1 +ATOM 3572 OH2 TIP3W 922 68.387 46.746 25.920 0.00 0.00 WT1 +ATOM 3573 H1 TIP3W 922 67.582 46.633 25.414 0.00 0.00 WT1 +ATOM 3574 H2 TIP3W 922 69.081 46.783 25.262 0.00 0.00 WT1 +ATOM 3575 OH2 TIP3W 923 5.904 47.788 31.320 0.00 0.00 WT1 +ATOM 3576 H1 TIP3W 923 6.505 48.522 31.197 0.00 0.00 WT1 +ATOM 3577 H2 TIP3W 923 6.156 47.155 30.647 0.00 0.00 WT1 +ATOM 3578 OH2 TIP3W 924 38.805 39.320 55.167 0.00 0.00 WT1 +ATOM 3579 H1 TIP3W 924 38.329 38.490 55.185 0.00 0.00 WT1 +ATOM 3580 H2 TIP3W 924 39.086 39.415 54.257 0.00 0.00 WT1 +ATOM 3581 OH2 TIP3W 925 31.308 31.889 55.494 0.00 0.00 WT1 +ATOM 3582 H1 TIP3W 925 31.543 32.342 56.304 0.00 0.00 WT1 +ATOM 3583 H2 TIP3W 925 31.906 32.245 54.838 0.00 0.00 WT1 +ATOM 3584 OH2 TIP3W 926 8.451 53.869 38.961 0.00 0.00 WT1 +ATOM 3585 H1 TIP3W 926 8.700 53.221 38.302 0.00 0.00 WT1 +ATOM 3586 H2 TIP3W 926 7.513 53.730 39.092 0.00 0.00 WT1 +ATOM 3587 OH2 TIP3W 927 64.191 10.892 50.576 0.00 0.00 WT1 +ATOM 3588 H1 TIP3W 927 64.525 11.690 50.985 0.00 0.00 WT1 +ATOM 3589 H2 TIP3W 927 63.300 11.116 50.305 0.00 0.00 WT1 +ATOM 3590 OH2 TIP3W 928 36.562 37.068 12.531 0.00 0.00 WT1 +ATOM 3591 H1 TIP3W 928 37.434 36.748 12.761 0.00 0.00 WT1 +ATOM 3592 H2 TIP3W 928 36.374 37.743 13.183 0.00 0.00 WT1 +ATOM 3593 OH2 TIP3W 929 16.495 21.534 31.225 0.00 0.00 WT1 +ATOM 3594 H1 TIP3W 929 16.397 21.229 30.323 0.00 0.00 WT1 +ATOM 3595 H2 TIP3W 929 15.677 21.994 31.413 0.00 0.00 WT1 +ATOM 3596 OH2 TIP3W 930 3.822 46.029 13.410 0.00 0.00 WT1 +ATOM 3597 H1 TIP3W 930 4.703 45.882 13.067 0.00 0.00 WT1 +ATOM 3598 H2 TIP3W 930 3.844 45.664 14.295 0.00 0.00 WT1 +ATOM 3599 OH2 TIP3W 931 64.523 7.056 1.806 0.00 0.00 WT1 +ATOM 3600 H1 TIP3W 931 63.645 7.434 1.856 0.00 0.00 WT1 +ATOM 3601 H2 TIP3W 931 64.860 7.342 0.957 0.00 0.00 WT1 +ATOM 3602 OH2 TIP3W 932 48.527 37.213 10.079 0.00 0.00 WT1 +ATOM 3603 H1 TIP3W 932 47.673 37.642 10.141 0.00 0.00 WT1 +ATOM 3604 H2 TIP3W 932 48.330 36.278 10.130 0.00 0.00 WT1 +ATOM 3605 OH2 TIP3W 933 60.234 33.538 5.552 0.00 0.00 WT1 +ATOM 3606 H1 TIP3W 933 60.485 34.254 6.136 0.00 0.00 WT1 +ATOM 3607 H2 TIP3W 933 60.347 33.896 4.671 0.00 0.00 WT1 +ATOM 3608 OH2 TIP3W 934 45.006 36.851 64.071 0.00 0.00 WT1 +ATOM 3609 H1 TIP3W 934 45.314 37.754 64.149 0.00 0.00 WT1 +ATOM 3610 H2 TIP3W 934 44.928 36.704 63.129 0.00 0.00 WT1 +ATOM 3611 OH2 TIP3W 935 18.046 63.259 44.087 0.00 0.00 WT1 +ATOM 3612 H1 TIP3W 935 18.622 63.737 43.490 0.00 0.00 WT1 +ATOM 3613 H2 TIP3W 935 17.470 63.930 44.452 0.00 0.00 WT1 +ATOM 3614 OH2 TIP3W 936 14.415 13.633 62.668 0.00 0.00 WT1 +ATOM 3615 H1 TIP3W 936 13.992 12.942 62.159 0.00 0.00 WT1 +ATOM 3616 H2 TIP3W 936 13.735 13.939 63.269 0.00 0.00 WT1 +ATOM 3617 OH2 TIP3W 937 67.260 46.499 7.386 0.00 0.00 WT1 +ATOM 3618 H1 TIP3W 937 66.672 45.809 7.692 0.00 0.00 WT1 +ATOM 3619 H2 TIP3W 937 68.004 46.465 7.988 0.00 0.00 WT1 +ATOM 3620 OH2 TIP3W 938 52.423 45.875 12.951 0.00 0.00 WT1 +ATOM 3621 H1 TIP3W 938 52.657 45.523 12.092 0.00 0.00 WT1 +ATOM 3622 H2 TIP3W 938 53.254 46.169 13.324 0.00 0.00 WT1 +ATOM 3623 OH2 TIP3W 939 44.762 1.775 21.681 0.00 0.00 WT1 +ATOM 3624 H1 TIP3W 939 44.332 2.630 21.710 0.00 0.00 WT1 +ATOM 3625 H2 TIP3W 939 45.225 1.711 22.517 0.00 0.00 WT1 +ATOM 3626 OH2 TIP3W 940 12.042 37.308 44.851 0.00 0.00 WT1 +ATOM 3627 H1 TIP3W 940 12.729 37.079 44.224 0.00 0.00 WT1 +ATOM 3628 H2 TIP3W 940 12.222 38.220 45.080 0.00 0.00 WT1 +ATOM 3629 OH2 TIP3W 941 6.132 53.773 20.357 0.00 0.00 WT1 +ATOM 3630 H1 TIP3W 941 5.822 52.888 20.553 0.00 0.00 WT1 +ATOM 3631 H2 TIP3W 941 5.767 53.969 19.494 0.00 0.00 WT1 +ATOM 3632 OH2 TIP3W 942 48.992 45.876 26.013 0.00 0.00 WT1 +ATOM 3633 H1 TIP3W 942 49.213 44.945 25.991 0.00 0.00 WT1 +ATOM 3634 H2 TIP3W 942 48.197 45.946 25.484 0.00 0.00 WT1 +ATOM 3635 OH2 TIP3W 943 60.045 2.496 61.096 0.00 0.00 WT1 +ATOM 3636 H1 TIP3W 943 60.997 2.561 61.182 0.00 0.00 WT1 +ATOM 3637 H2 TIP3W 943 59.710 2.732 61.961 0.00 0.00 WT1 +ATOM 3638 OH2 TIP3W 944 22.950 9.924 26.186 0.00 0.00 WT1 +ATOM 3639 H1 TIP3W 944 22.720 9.376 26.935 0.00 0.00 WT1 +ATOM 3640 H2 TIP3W 944 23.895 10.057 26.267 0.00 0.00 WT1 +ATOM 3641 OH2 TIP3W 945 17.672 37.222 19.204 0.00 0.00 WT1 +ATOM 3642 H1 TIP3W 945 18.448 37.144 19.759 0.00 0.00 WT1 +ATOM 3643 H2 TIP3W 945 17.732 36.481 18.602 0.00 0.00 WT1 +ATOM 3644 OH2 TIP3W 946 21.428 43.192 61.373 0.00 0.00 WT1 +ATOM 3645 H1 TIP3W 946 21.106 43.340 62.262 0.00 0.00 WT1 +ATOM 3646 H2 TIP3W 946 22.356 43.423 61.411 0.00 0.00 WT1 +ATOM 3647 OH2 TIP3W 947 6.043 39.902 38.813 0.00 0.00 WT1 +ATOM 3648 H1 TIP3W 947 6.966 40.051 39.022 0.00 0.00 WT1 +ATOM 3649 H2 TIP3W 947 6.046 39.122 38.258 0.00 0.00 WT1 +ATOM 3650 OH2 TIP3W 948 49.954 1.810 14.657 0.00 0.00 WT1 +ATOM 3651 H1 TIP3W 948 50.357 2.667 14.518 0.00 0.00 WT1 +ATOM 3652 H2 TIP3W 948 49.070 1.900 14.302 0.00 0.00 WT1 +ATOM 3653 OH2 TIP3W 949 18.963 52.750 30.189 0.00 0.00 WT1 +ATOM 3654 H1 TIP3W 949 19.616 52.174 30.584 0.00 0.00 WT1 +ATOM 3655 H2 TIP3W 949 18.300 52.156 29.837 0.00 0.00 WT1 +ATOM 3656 OH2 TIP3W 950 56.301 2.647 14.272 0.00 0.00 WT1 +ATOM 3657 H1 TIP3W 950 56.999 2.566 13.622 0.00 0.00 WT1 +ATOM 3658 H2 TIP3W 950 55.742 3.348 13.938 0.00 0.00 WT1 +ATOM 3659 OH2 TIP3W 951 23.640 11.036 37.824 0.00 0.00 WT1 +ATOM 3660 H1 TIP3W 951 23.597 11.175 38.770 0.00 0.00 WT1 +ATOM 3661 H2 TIP3W 951 24.497 10.635 37.679 0.00 0.00 WT1 +ATOM 3662 OH2 TIP3W 952 38.741 65.650 8.163 0.00 0.00 WT1 +ATOM 3663 H1 TIP3W 952 38.125 65.503 7.445 0.00 0.00 WT1 +ATOM 3664 H2 TIP3W 952 38.352 65.194 8.909 0.00 0.00 WT1 +ATOM 3665 OH2 TIP3W 953 61.082 26.038 28.259 0.00 0.00 WT1 +ATOM 3666 H1 TIP3W 953 60.813 25.195 28.626 0.00 0.00 WT1 +ATOM 3667 H2 TIP3W 953 62.035 26.045 28.350 0.00 0.00 WT1 +ATOM 3668 OH2 TIP3W 954 40.367 56.348 39.621 0.00 0.00 WT1 +ATOM 3669 H1 TIP3W 954 39.687 56.384 38.949 0.00 0.00 WT1 +ATOM 3670 H2 TIP3W 954 40.542 57.265 39.835 0.00 0.00 WT1 +ATOM 3671 OH2 TIP3W 955 62.089 45.713 4.901 0.00 0.00 WT1 +ATOM 3672 H1 TIP3W 955 62.610 45.345 5.615 0.00 0.00 WT1 +ATOM 3673 H2 TIP3W 955 62.134 46.660 5.035 0.00 0.00 WT1 +ATOM 3674 OH2 TIP3W 956 66.525 7.412 55.373 0.00 0.00 WT1 +ATOM 3675 H1 TIP3W 956 65.602 7.434 55.120 0.00 0.00 WT1 +ATOM 3676 H2 TIP3W 956 66.879 8.246 55.065 0.00 0.00 WT1 +ATOM 3677 OH2 TIP3W 957 8.143 11.512 21.873 0.00 0.00 WT1 +ATOM 3678 H1 TIP3W 957 8.123 11.805 22.785 0.00 0.00 WT1 +ATOM 3679 H2 TIP3W 957 8.329 12.306 21.371 0.00 0.00 WT1 +ATOM 3680 OH2 TIP3W 958 30.093 4.177 35.658 0.00 0.00 WT1 +ATOM 3681 H1 TIP3W 958 30.857 4.191 35.081 0.00 0.00 WT1 +ATOM 3682 H2 TIP3W 958 30.282 3.483 36.289 0.00 0.00 WT1 +ATOM 3683 OH2 TIP3W 959 68.393 59.522 23.818 0.00 0.00 WT1 +ATOM 3684 H1 TIP3W 959 67.521 59.714 24.163 0.00 0.00 WT1 +ATOM 3685 H2 TIP3W 959 68.865 60.352 23.885 0.00 0.00 WT1 +ATOM 3686 OH2 TIP3W 960 25.689 70.539 24.427 0.00 0.00 WT1 +ATOM 3687 H1 TIP3W 960 26.234 69.861 24.028 0.00 0.00 WT1 +ATOM 3688 H2 TIP3W 960 24.857 70.101 24.610 0.00 0.00 WT1 +ATOM 3689 OH2 TIP3W 961 38.913 18.978 0.841 0.00 0.00 WT1 +ATOM 3690 H1 TIP3W 961 38.340 18.670 1.543 0.00 0.00 WT1 +ATOM 3691 H2 TIP3W 961 38.937 19.929 0.951 0.00 0.00 WT1 +ATOM 3692 OH2 TIP3W 962 7.001 7.360 39.159 0.00 0.00 WT1 +ATOM 3693 H1 TIP3W 962 7.109 6.582 39.706 0.00 0.00 WT1 +ATOM 3694 H2 TIP3W 962 7.190 8.093 39.745 0.00 0.00 WT1 +ATOM 3695 OH2 TIP3W 963 21.422 29.377 55.708 0.00 0.00 WT1 +ATOM 3696 H1 TIP3W 963 21.791 29.115 54.864 0.00 0.00 WT1 +ATOM 3697 H2 TIP3W 963 21.230 30.309 55.607 0.00 0.00 WT1 +ATOM 3698 OH2 TIP3W 964 25.049 22.864 28.980 0.00 0.00 WT1 +ATOM 3699 H1 TIP3W 964 25.959 22.850 29.276 0.00 0.00 WT1 +ATOM 3700 H2 TIP3W 964 25.096 23.171 28.074 0.00 0.00 WT1 +ATOM 3701 OH2 TIP3W 965 21.096 53.255 3.451 0.00 0.00 WT1 +ATOM 3702 H1 TIP3W 965 21.942 53.575 3.765 0.00 0.00 WT1 +ATOM 3703 H2 TIP3W 965 20.799 53.927 2.837 0.00 0.00 WT1 +ATOM 3704 OH2 TIP3W 966 6.378 64.247 29.213 0.00 0.00 WT1 +ATOM 3705 H1 TIP3W 966 6.097 63.676 28.498 0.00 0.00 WT1 +ATOM 3706 H2 TIP3W 966 6.426 65.118 28.820 0.00 0.00 WT1 +ATOM 3707 OH2 TIP3W 967 27.161 25.478 26.051 0.00 0.00 WT1 +ATOM 3708 H1 TIP3W 967 26.463 24.823 26.022 0.00 0.00 WT1 +ATOM 3709 H2 TIP3W 967 27.016 25.948 26.872 0.00 0.00 WT1 +ATOM 3710 OH2 TIP3W 968 56.061 34.501 9.583 0.00 0.00 WT1 +ATOM 3711 H1 TIP3W 968 55.510 35.158 10.008 0.00 0.00 WT1 +ATOM 3712 H2 TIP3W 968 55.934 34.649 8.646 0.00 0.00 WT1 +ATOM 3713 OH2 TIP3W 969 7.732 69.201 18.608 0.00 0.00 WT1 +ATOM 3714 H1 TIP3W 969 8.655 69.146 18.855 0.00 0.00 WT1 +ATOM 3715 H2 TIP3W 969 7.677 68.730 17.777 0.00 0.00 WT1 +ATOM 3716 OH2 TIP3W 970 2.922 40.574 21.495 0.00 0.00 WT1 +ATOM 3717 H1 TIP3W 970 2.296 39.851 21.542 0.00 0.00 WT1 +ATOM 3718 H2 TIP3W 970 3.721 40.177 21.147 0.00 0.00 WT1 +ATOM 3719 OH2 TIP3W 971 8.270 58.341 53.867 0.00 0.00 WT1 +ATOM 3720 H1 TIP3W 971 9.181 58.068 53.983 0.00 0.00 WT1 +ATOM 3721 H2 TIP3W 971 7.809 57.538 53.624 0.00 0.00 WT1 +ATOM 3722 OH2 TIP3W 972 8.272 9.510 8.924 0.00 0.00 WT1 +ATOM 3723 H1 TIP3W 972 8.171 8.559 8.898 0.00 0.00 WT1 +ATOM 3724 H2 TIP3W 972 7.417 9.850 8.660 0.00 0.00 WT1 +ATOM 3725 OH2 TIP3W 973 46.256 32.268 4.596 0.00 0.00 WT1 +ATOM 3726 H1 TIP3W 973 46.300 31.516 4.006 0.00 0.00 WT1 +ATOM 3727 H2 TIP3W 973 45.776 31.947 5.359 0.00 0.00 WT1 +ATOM 3728 OH2 TIP3W 974 7.757 11.779 14.201 0.00 0.00 WT1 +ATOM 3729 H1 TIP3W 974 7.000 11.431 14.672 0.00 0.00 WT1 +ATOM 3730 H2 TIP3W 974 7.944 12.614 14.629 0.00 0.00 WT1 +ATOM 3731 OH2 TIP3W 975 1.143 29.793 4.614 0.00 0.00 WT1 +ATOM 3732 H1 TIP3W 975 0.730 30.442 5.183 0.00 0.00 WT1 +ATOM 3733 H2 TIP3W 975 0.637 28.993 4.755 0.00 0.00 WT1 +ATOM 3734 OH2 TIP3W 976 43.141 20.051 18.527 0.00 0.00 WT1 +ATOM 3735 H1 TIP3W 976 43.413 20.963 18.426 0.00 0.00 WT1 +ATOM 3736 H2 TIP3W 976 42.417 20.085 19.153 0.00 0.00 WT1 +ATOM 3737 OH2 TIP3W 977 50.192 11.115 43.422 0.00 0.00 WT1 +ATOM 3738 H1 TIP3W 977 49.292 10.791 43.415 0.00 0.00 WT1 +ATOM 3739 H2 TIP3W 977 50.447 11.099 44.344 0.00 0.00 WT1 +ATOM 3740 OH2 TIP3W 978 53.912 39.872 2.201 0.00 0.00 WT1 +ATOM 3741 H1 TIP3W 978 54.377 39.529 2.964 0.00 0.00 WT1 +ATOM 3742 H2 TIP3W 978 52.993 39.892 2.469 0.00 0.00 WT1 +ATOM 3743 OH2 TIP3W 979 32.989 2.343 49.207 0.00 0.00 WT1 +ATOM 3744 H1 TIP3W 979 33.384 2.394 50.077 0.00 0.00 WT1 +ATOM 3745 H2 TIP3W 979 32.066 2.551 49.350 0.00 0.00 WT1 +ATOM 3746 OH2 TIP3W 980 62.404 2.611 14.208 0.00 0.00 WT1 +ATOM 3747 H1 TIP3W 980 62.470 2.871 13.289 0.00 0.00 WT1 +ATOM 3748 H2 TIP3W 980 62.206 3.424 14.673 0.00 0.00 WT1 +ATOM 3749 OH2 TIP3W 982 12.294 59.670 34.311 0.00 0.00 WT1 +ATOM 3750 H1 TIP3W 982 12.799 59.356 35.062 0.00 0.00 WT1 +ATOM 3751 H2 TIP3W 982 11.383 59.631 34.602 0.00 0.00 WT1 +ATOM 3752 OH2 TIP3W 983 68.818 28.935 66.917 0.00 0.00 WT1 +ATOM 3753 H1 TIP3W 983 69.296 28.106 66.891 0.00 0.00 WT1 +ATOM 3754 H2 TIP3W 983 69.492 29.604 66.799 0.00 0.00 WT1 +ATOM 3755 OH2 TIP3W 984 50.452 12.364 67.857 0.00 0.00 WT1 +ATOM 3756 H1 TIP3W 984 50.682 13.293 67.886 0.00 0.00 WT1 +ATOM 3757 H2 TIP3W 984 50.178 12.213 66.953 0.00 0.00 WT1 +ATOM 3758 OH2 TIP3W 985 15.590 69.976 4.822 0.00 0.00 WT1 +ATOM 3759 H1 TIP3W 985 14.761 69.933 4.346 0.00 0.00 WT1 +ATOM 3760 H2 TIP3W 985 16.201 70.379 4.205 0.00 0.00 WT1 +ATOM 3761 OH2 TIP3W 986 17.497 5.835 63.229 0.00 0.00 WT1 +ATOM 3762 H1 TIP3W 986 17.759 4.948 63.476 0.00 0.00 WT1 +ATOM 3763 H2 TIP3W 986 18.319 6.326 63.188 0.00 0.00 WT1 +ATOM 3764 OH2 TIP3W 988 6.737 41.726 49.356 0.00 0.00 WT1 +ATOM 3765 H1 TIP3W 988 5.989 41.887 49.931 0.00 0.00 WT1 +ATOM 3766 H2 TIP3W 988 6.433 41.990 48.488 0.00 0.00 WT1 +ATOM 3767 OH2 TIP3W 989 63.722 29.892 37.213 0.00 0.00 WT1 +ATOM 3768 H1 TIP3W 989 62.975 29.365 36.932 0.00 0.00 WT1 +ATOM 3769 H2 TIP3W 989 63.574 30.041 38.147 0.00 0.00 WT1 +ATOM 3770 OH2 TIP3W 990 34.649 57.172 27.522 0.00 0.00 WT1 +ATOM 3771 H1 TIP3W 990 34.744 57.077 26.574 0.00 0.00 WT1 +ATOM 3772 H2 TIP3W 990 35.295 57.835 27.764 0.00 0.00 WT1 +ATOM 3773 OH2 TIP3W 991 20.701 1.298 3.985 0.00 0.00 WT1 +ATOM 3774 H1 TIP3W 991 19.813 1.445 3.660 0.00 0.00 WT1 +ATOM 3775 H2 TIP3W 991 20.595 1.177 4.928 0.00 0.00 WT1 +ATOM 3776 OH2 TIP3W 992 69.062 51.406 17.169 0.00 0.00 WT1 +ATOM 3777 H1 TIP3W 992 68.466 51.924 17.710 0.00 0.00 WT1 +ATOM 3778 H2 TIP3W 992 69.909 51.477 17.608 0.00 0.00 WT1 +ATOM 3779 OH2 TIP3W 994 34.236 41.743 27.955 0.00 0.00 WT1 +ATOM 3780 H1 TIP3W 994 34.844 42.468 28.097 0.00 0.00 WT1 +ATOM 3781 H2 TIP3W 994 33.375 42.107 28.160 0.00 0.00 WT1 +ATOM 3782 OH2 TIP3W 995 32.221 50.715 65.067 0.00 0.00 WT1 +ATOM 3783 H1 TIP3W 995 31.909 50.657 65.970 0.00 0.00 WT1 +ATOM 3784 H2 TIP3W 995 33.156 50.905 65.149 0.00 0.00 WT1 +ATOM 3785 OH2 TIP3W 996 11.578 20.132 10.735 0.00 0.00 WT1 +ATOM 3786 H1 TIP3W 996 11.572 20.801 11.420 0.00 0.00 WT1 +ATOM 3787 H2 TIP3W 996 11.738 19.312 11.202 0.00 0.00 WT1 +ATOM 3788 OH2 TIP3W 997 67.231 40.071 52.857 0.00 0.00 WT1 +ATOM 3789 H1 TIP3W 997 66.470 40.557 52.538 0.00 0.00 WT1 +ATOM 3790 H2 TIP3W 997 66.871 39.247 53.184 0.00 0.00 WT1 +ATOM 3791 OH2 TIP3W 998 40.691 52.009 69.929 0.00 0.00 WT1 +ATOM 3792 H1 TIP3W 998 41.496 52.521 70.007 0.00 0.00 WT1 +ATOM 3793 H2 TIP3W 998 40.446 52.086 69.007 0.00 0.00 WT1 +ATOM 3794 OH2 TIP3W 999 46.447 13.229 22.241 0.00 0.00 WT1 +ATOM 3795 H1 TIP3W 999 45.890 13.519 21.518 0.00 0.00 WT1 +ATOM 3796 H2 TIP3W 999 46.514 13.993 22.813 0.00 0.00 WT1 +ATOM 3797 OH2 TIP3W1000 47.737 43.178 52.238 0.00 0.00 WT1 +ATOM 3798 H1 TIP3W1000 46.826 43.134 51.949 0.00 0.00 WT1 +ATOM 3799 H2 TIP3W1000 47.996 42.264 52.358 0.00 0.00 WT1 +ATOM 3800 OH2 TIP3W1001 36.800 19.782 53.517 0.00 0.00 WT1 +ATOM 3801 H1 TIP3W1001 36.560 20.708 53.538 0.00 0.00 WT1 +ATOM 3802 H2 TIP3W1001 36.674 19.481 54.417 0.00 0.00 WT1 +ATOM 3803 OH2 TIP3W1002 65.445 53.397 23.100 0.00 0.00 WT1 +ATOM 3804 H1 TIP3W1002 65.605 52.506 23.411 0.00 0.00 WT1 +ATOM 3805 H2 TIP3W1002 64.566 53.607 23.416 0.00 0.00 WT1 +ATOM 3806 OH2 TIP3W1003 37.789 17.525 34.030 0.00 0.00 WT1 +ATOM 3807 H1 TIP3W1003 37.872 18.046 34.828 0.00 0.00 WT1 +ATOM 3808 H2 TIP3W1003 38.309 16.740 34.200 0.00 0.00 WT1 +ATOM 3809 OH2 TIP3W1004 57.229 24.880 26.094 0.00 0.00 WT1 +ATOM 3810 H1 TIP3W1004 57.768 25.374 26.712 0.00 0.00 WT1 +ATOM 3811 H2 TIP3W1004 56.351 25.247 26.194 0.00 0.00 WT1 +ATOM 3812 OH2 TIP3W1005 52.096 15.048 0.643 0.00 0.00 WT1 +ATOM 3813 H1 TIP3W1005 52.234 14.130 0.877 0.00 0.00 WT1 +ATOM 3814 H2 TIP3W1005 52.794 15.243 0.017 0.00 0.00 WT1 +ATOM 3815 OH2 TIP3W1006 43.908 20.003 6.492 0.00 0.00 WT1 +ATOM 3816 H1 TIP3W1006 43.282 19.950 7.214 0.00 0.00 WT1 +ATOM 3817 H2 TIP3W1006 43.464 20.530 5.828 0.00 0.00 WT1 +ATOM 3818 OH2 TIP3W1007 43.623 7.458 7.622 0.00 0.00 WT1 +ATOM 3819 H1 TIP3W1007 44.355 6.946 7.278 0.00 0.00 WT1 +ATOM 3820 H2 TIP3W1007 42.847 7.064 7.226 0.00 0.00 WT1 +ATOM 3821 OH2 TIP3W1008 28.770 9.672 30.219 0.00 0.00 WT1 +ATOM 3822 H1 TIP3W1008 28.183 10.300 29.799 0.00 0.00 WT1 +ATOM 3823 H2 TIP3W1008 29.528 10.192 30.485 0.00 0.00 WT1 +ATOM 3824 OH2 TIP3W1009 38.845 24.040 40.665 0.00 0.00 WT1 +ATOM 3825 H1 TIP3W1009 38.326 24.690 40.191 0.00 0.00 WT1 +ATOM 3826 H2 TIP3W1009 38.199 23.431 41.023 0.00 0.00 WT1 +ATOM 3827 OH2 TIP3W1010 47.977 52.322 60.058 0.00 0.00 WT1 +ATOM 3828 H1 TIP3W1010 47.192 52.123 59.548 0.00 0.00 WT1 +ATOM 3829 H2 TIP3W1010 47.644 52.661 60.889 0.00 0.00 WT1 +ATOM 3830 OH2 TIP3W1011 45.496 35.863 56.039 0.00 0.00 WT1 +ATOM 3831 H1 TIP3W1011 45.638 34.945 55.805 0.00 0.00 WT1 +ATOM 3832 H2 TIP3W1011 46.257 36.322 55.683 0.00 0.00 WT1 +ATOM 3833 OH2 TIP3W1012 56.573 1.712 42.158 0.00 0.00 WT1 +ATOM 3834 H1 TIP3W1012 56.360 1.316 43.002 0.00 0.00 WT1 +ATOM 3835 H2 TIP3W1012 56.274 1.074 41.510 0.00 0.00 WT1 +ATOM 3836 OH2 TIP3W1013 14.840 55.909 9.781 0.00 0.00 WT1 +ATOM 3837 H1 TIP3W1013 15.415 56.203 9.076 0.00 0.00 WT1 +ATOM 3838 H2 TIP3W1013 13.972 55.863 9.380 0.00 0.00 WT1 +ATOM 3839 OH2 TIP3W1014 62.778 29.710 32.301 0.00 0.00 WT1 +ATOM 3840 H1 TIP3W1014 62.476 30.590 32.075 0.00 0.00 WT1 +ATOM 3841 H2 TIP3W1014 63.464 29.852 32.953 0.00 0.00 WT1 +ATOM 3842 OH2 TIP3W1015 20.954 16.840 20.909 0.00 0.00 WT1 +ATOM 3843 H1 TIP3W1015 21.055 16.245 21.652 0.00 0.00 WT1 +ATOM 3844 H2 TIP3W1015 21.834 17.183 20.755 0.00 0.00 WT1 +ATOM 3845 OH2 TIP3W1016 2.136 8.255 68.333 0.00 0.00 WT1 +ATOM 3846 H1 TIP3W1016 2.883 8.349 67.743 0.00 0.00 WT1 +ATOM 3847 H2 TIP3W1016 2.497 7.831 69.112 0.00 0.00 WT1 +ATOM 3848 OH2 TIP3W1017 67.155 1.371 32.091 0.00 0.00 WT1 +ATOM 3849 H1 TIP3W1017 66.264 1.701 32.201 0.00 0.00 WT1 +ATOM 3850 H2 TIP3W1017 67.123 0.476 32.429 0.00 0.00 WT1 +ATOM 3851 OH2 TIP3W1018 8.377 60.269 26.478 0.00 0.00 WT1 +ATOM 3852 H1 TIP3W1018 9.067 60.716 25.987 0.00 0.00 WT1 +ATOM 3853 H2 TIP3W1018 8.316 59.404 26.072 0.00 0.00 WT1 +ATOM 3854 OH2 TIP3W1020 57.858 60.188 41.712 0.00 0.00 WT1 +ATOM 3855 H1 TIP3W1020 57.689 60.298 40.777 0.00 0.00 WT1 +ATOM 3856 H2 TIP3W1020 57.271 60.813 42.137 0.00 0.00 WT1 +ATOM 3857 OH2 TIP3W1021 63.063 45.209 63.558 0.00 0.00 WT1 +ATOM 3858 H1 TIP3W1021 63.218 46.098 63.239 0.00 0.00 WT1 +ATOM 3859 H2 TIP3W1021 63.932 44.883 63.795 0.00 0.00 WT1 +ATOM 3860 OH2 TIP3W1022 68.928 39.890 43.727 0.00 0.00 WT1 +ATOM 3861 H1 TIP3W1022 68.237 40.458 43.387 0.00 0.00 WT1 +ATOM 3862 H2 TIP3W1022 69.678 40.471 43.851 0.00 0.00 WT1 +ATOM 3863 OH2 TIP3W1023 63.692 65.086 0.303 0.00 0.00 WT1 +ATOM 3864 H1 TIP3W1023 64.474 65.243 -0.227 0.00 0.00 WT1 +ATOM 3865 H2 TIP3W1023 63.993 65.175 1.207 0.00 0.00 WT1 +ATOM 3866 OH2 TIP3W1025 43.989 68.092 56.855 0.00 0.00 WT1 +ATOM 3867 H1 TIP3W1025 44.036 68.695 57.597 0.00 0.00 WT1 +ATOM 3868 H2 TIP3W1025 44.899 67.972 56.586 0.00 0.00 WT1 +ATOM 3869 OH2 TIP3W1026 7.455 61.256 19.408 0.00 0.00 WT1 +ATOM 3870 H1 TIP3W1026 6.900 60.522 19.670 0.00 0.00 WT1 +ATOM 3871 H2 TIP3W1026 7.129 61.508 18.544 0.00 0.00 WT1 +ATOM 3872 OH2 TIP3W1027 42.123 64.860 22.567 0.00 0.00 WT1 +ATOM 3873 H1 TIP3W1027 42.015 65.794 22.391 0.00 0.00 WT1 +ATOM 3874 H2 TIP3W1027 42.877 64.601 22.038 0.00 0.00 WT1 +ATOM 3875 OH2 TIP3W1028 8.733 44.359 42.301 0.00 0.00 WT1 +ATOM 3876 H1 TIP3W1028 8.939 44.977 43.003 0.00 0.00 WT1 +ATOM 3877 H2 TIP3W1028 8.159 43.712 42.711 0.00 0.00 WT1 +ATOM 3878 OH2 TIP3W1029 15.338 32.262 43.470 0.00 0.00 WT1 +ATOM 3879 H1 TIP3W1029 15.466 33.134 43.844 0.00 0.00 WT1 +ATOM 3880 H2 TIP3W1029 15.975 32.211 42.757 0.00 0.00 WT1 +ATOM 3881 OH2 TIP3W1030 51.262 55.100 8.938 0.00 0.00 WT1 +ATOM 3882 H1 TIP3W1030 50.456 55.606 9.044 0.00 0.00 WT1 +ATOM 3883 H2 TIP3W1030 51.874 55.708 8.522 0.00 0.00 WT1 +ATOM 3884 OH2 TIP3W1031 9.992 38.854 38.706 0.00 0.00 WT1 +ATOM 3885 H1 TIP3W1031 9.995 38.101 38.115 0.00 0.00 WT1 +ATOM 3886 H2 TIP3W1031 10.024 39.614 38.125 0.00 0.00 WT1 +ATOM 3887 OH2 TIP3W1032 51.759 52.336 46.029 0.00 0.00 WT1 +ATOM 3888 H1 TIP3W1032 51.134 52.950 45.642 0.00 0.00 WT1 +ATOM 3889 H2 TIP3W1032 51.819 52.601 46.947 0.00 0.00 WT1 +ATOM 3890 OH2 TIP3W1033 43.987 58.431 55.571 0.00 0.00 WT1 +ATOM 3891 H1 TIP3W1033 43.343 58.110 54.938 0.00 0.00 WT1 +ATOM 3892 H2 TIP3W1033 43.466 58.889 56.230 0.00 0.00 WT1 +ATOM 3893 OH2 TIP3W1034 34.310 57.389 37.210 0.00 0.00 WT1 +ATOM 3894 H1 TIP3W1034 33.501 57.035 36.840 0.00 0.00 WT1 +ATOM 3895 H2 TIP3W1034 34.875 56.626 37.325 0.00 0.00 WT1 +ATOM 3896 OH2 TIP3W1035 45.914 7.843 52.968 0.00 0.00 WT1 +ATOM 3897 H1 TIP3W1035 46.504 7.882 52.215 0.00 0.00 WT1 +ATOM 3898 H2 TIP3W1035 46.464 7.533 53.688 0.00 0.00 WT1 +ATOM 3899 OH2 TIP3W1036 16.395 64.532 62.140 0.00 0.00 WT1 +ATOM 3900 H1 TIP3W1036 16.949 63.849 61.762 0.00 0.00 WT1 +ATOM 3901 H2 TIP3W1036 15.959 64.105 62.878 0.00 0.00 WT1 +ATOM 3902 OH2 TIP3W1037 16.975 11.493 21.333 0.00 0.00 WT1 +ATOM 3903 H1 TIP3W1037 16.297 12.084 21.660 0.00 0.00 WT1 +ATOM 3904 H2 TIP3W1037 16.738 11.338 20.419 0.00 0.00 WT1 +ATOM 3905 OH2 TIP3W1038 65.668 52.756 39.330 0.00 0.00 WT1 +ATOM 3906 H1 TIP3W1038 66.161 52.192 39.926 0.00 0.00 WT1 +ATOM 3907 H2 TIP3W1038 65.367 52.168 38.637 0.00 0.00 WT1 +ATOM 3908 OH2 TIP3W1039 48.949 38.364 67.449 0.00 0.00 WT1 +ATOM 3909 H1 TIP3W1039 49.515 38.817 68.074 0.00 0.00 WT1 +ATOM 3910 H2 TIP3W1039 49.192 37.442 67.529 0.00 0.00 WT1 +ATOM 3911 OH2 TIP3W1040 13.172 14.584 41.788 0.00 0.00 WT1 +ATOM 3912 H1 TIP3W1040 13.813 14.821 41.118 0.00 0.00 WT1 +ATOM 3913 H2 TIP3W1040 13.193 15.312 42.409 0.00 0.00 WT1 +ATOM 3914 OH2 TIP3W1041 51.113 28.962 50.942 0.00 0.00 WT1 +ATOM 3915 H1 TIP3W1041 51.078 29.227 50.023 0.00 0.00 WT1 +ATOM 3916 H2 TIP3W1041 51.934 28.477 51.021 0.00 0.00 WT1 +ATOM 3917 OH2 TIP3W1042 68.742 46.776 38.292 0.00 0.00 WT1 +ATOM 3918 H1 TIP3W1042 68.338 46.236 38.971 0.00 0.00 WT1 +ATOM 3919 H2 TIP3W1042 68.794 46.202 37.528 0.00 0.00 WT1 +ATOM 3920 OH2 TIP3W1043 26.270 11.956 17.394 0.00 0.00 WT1 +ATOM 3921 H1 TIP3W1043 25.385 11.643 17.582 0.00 0.00 WT1 +ATOM 3922 H2 TIP3W1043 26.220 12.294 16.500 0.00 0.00 WT1 +ATOM 3923 OH2 TIP3W1044 43.468 62.930 65.875 0.00 0.00 WT1 +ATOM 3924 H1 TIP3W1044 42.821 63.062 66.568 0.00 0.00 WT1 +ATOM 3925 H2 TIP3W1044 43.499 61.981 65.753 0.00 0.00 WT1 +ATOM 3926 OH2 TIP3W1045 7.643 66.710 44.684 0.00 0.00 WT1 +ATOM 3927 H1 TIP3W1045 8.528 66.639 44.327 0.00 0.00 WT1 +ATOM 3928 H2 TIP3W1045 7.070 66.653 43.919 0.00 0.00 WT1 +ATOM 3929 OH2 TIP3W1046 1.992 4.419 65.691 0.00 0.00 WT1 +ATOM 3930 H1 TIP3W1046 1.267 3.881 66.012 0.00 0.00 WT1 +ATOM 3931 H2 TIP3W1046 2.061 5.132 66.325 0.00 0.00 WT1 +ATOM 3932 OH2 TIP3W1047 19.822 11.472 21.011 0.00 0.00 WT1 +ATOM 3933 H1 TIP3W1047 20.124 11.178 21.871 0.00 0.00 WT1 +ATOM 3934 H2 TIP3W1047 18.915 11.740 21.154 0.00 0.00 WT1 +ATOM 3935 OH2 TIP3W1048 4.327 22.853 6.711 0.00 0.00 WT1 +ATOM 3936 H1 TIP3W1048 4.849 23.600 6.419 0.00 0.00 WT1 +ATOM 3937 H2 TIP3W1048 4.963 22.255 7.105 0.00 0.00 WT1 +ATOM 3938 OH2 TIP3W1049 11.505 58.187 31.879 0.00 0.00 WT1 +ATOM 3939 H1 TIP3W1049 11.263 58.786 31.173 0.00 0.00 WT1 +ATOM 3940 H2 TIP3W1049 11.799 58.759 32.589 0.00 0.00 WT1 +ATOM 3941 OH2 TIP3W1050 33.201 21.016 6.098 0.00 0.00 WT1 +ATOM 3942 H1 TIP3W1050 32.869 20.414 5.432 0.00 0.00 WT1 +ATOM 3943 H2 TIP3W1050 33.798 20.485 6.626 0.00 0.00 WT1 +ATOM 3944 OH2 TIP3W1051 58.102 49.001 30.202 0.00 0.00 WT1 +ATOM 3945 H1 TIP3W1051 57.608 48.274 30.579 0.00 0.00 WT1 +ATOM 3946 H2 TIP3W1051 57.439 49.553 29.787 0.00 0.00 WT1 +ATOM 3947 OH2 TIP3W1052 14.995 7.963 36.316 0.00 0.00 WT1 +ATOM 3948 H1 TIP3W1052 15.076 8.725 36.890 0.00 0.00 WT1 +ATOM 3949 H2 TIP3W1052 14.301 8.200 35.701 0.00 0.00 WT1 +ATOM 3950 OH2 TIP3W1053 25.776 15.030 57.904 0.00 0.00 WT1 +ATOM 3951 H1 TIP3W1053 26.571 15.554 58.007 0.00 0.00 WT1 +ATOM 3952 H2 TIP3W1053 25.544 14.768 58.794 0.00 0.00 WT1 +ATOM 3953 OH2 TIP3W1054 56.013 25.267 53.944 0.00 0.00 WT1 +ATOM 3954 H1 TIP3W1054 55.275 24.970 54.477 0.00 0.00 WT1 +ATOM 3955 H2 TIP3W1054 56.140 26.181 54.199 0.00 0.00 WT1 +ATOM 3956 OH2 TIP3W1055 31.101 2.652 46.970 0.00 0.00 WT1 +ATOM 3957 H1 TIP3W1055 30.870 3.548 46.725 0.00 0.00 WT1 +ATOM 3958 H2 TIP3W1055 32.058 2.652 47.001 0.00 0.00 WT1 +ATOM 3959 OH2 TIP3W1056 64.139 8.598 21.382 0.00 0.00 WT1 +ATOM 3960 H1 TIP3W1056 63.619 8.217 22.089 0.00 0.00 WT1 +ATOM 3961 H2 TIP3W1056 63.542 9.205 20.945 0.00 0.00 WT1 +ATOM 3962 OH2 TIP3W1057 12.516 62.476 36.261 0.00 0.00 WT1 +ATOM 3963 H1 TIP3W1057 11.718 62.632 35.757 0.00 0.00 WT1 +ATOM 3964 H2 TIP3W1057 12.214 62.050 37.063 0.00 0.00 WT1 +ATOM 3965 OH2 TIP3W1058 51.046 14.794 43.728 0.00 0.00 WT1 +ATOM 3966 H1 TIP3W1058 50.693 14.539 44.580 0.00 0.00 WT1 +ATOM 3967 H2 TIP3W1058 51.892 14.349 43.676 0.00 0.00 WT1 +ATOM 3968 OH2 TIP3W1059 19.460 48.064 33.503 0.00 0.00 WT1 +ATOM 3969 H1 TIP3W1059 20.193 48.100 32.888 0.00 0.00 WT1 +ATOM 3970 H2 TIP3W1059 19.174 47.150 33.483 0.00 0.00 WT1 +ATOM 3971 OH2 TIP3W1060 11.388 20.437 32.785 0.00 0.00 WT1 +ATOM 3972 H1 TIP3W1060 12.022 20.302 32.080 0.00 0.00 WT1 +ATOM 3973 H2 TIP3W1060 11.364 19.600 33.249 0.00 0.00 WT1 +ATOM 3974 OH2 TIP3W1061 6.969 33.006 15.103 0.00 0.00 WT1 +ATOM 3975 H1 TIP3W1061 7.825 32.620 14.919 0.00 0.00 WT1 +ATOM 3976 H2 TIP3W1061 7.086 33.467 15.934 0.00 0.00 WT1 +ATOM 3977 OH2 TIP3W1062 43.740 18.443 3.423 0.00 0.00 WT1 +ATOM 3978 H1 TIP3W1062 44.041 17.898 4.150 0.00 0.00 WT1 +ATOM 3979 H2 TIP3W1062 44.538 18.665 2.943 0.00 0.00 WT1 +ATOM 3980 OH2 TIP3W1063 61.711 22.580 16.900 0.00 0.00 WT1 +ATOM 3981 H1 TIP3W1063 62.164 23.382 17.160 0.00 0.00 WT1 +ATOM 3982 H2 TIP3W1063 62.370 22.078 16.419 0.00 0.00 WT1 +ATOM 3983 OH2 TIP3W1064 15.713 49.984 55.374 0.00 0.00 WT1 +ATOM 3984 H1 TIP3W1064 14.958 50.399 54.957 0.00 0.00 WT1 +ATOM 3985 H2 TIP3W1064 15.723 49.094 55.020 0.00 0.00 WT1 +ATOM 3986 OH2 TIP3W1065 44.537 64.177 61.438 0.00 0.00 WT1 +ATOM 3987 H1 TIP3W1065 44.862 63.515 62.048 0.00 0.00 WT1 +ATOM 3988 H2 TIP3W1065 43.599 64.000 61.369 0.00 0.00 WT1 +ATOM 3989 OH2 TIP3W1066 57.309 67.548 56.720 0.00 0.00 WT1 +ATOM 3990 H1 TIP3W1066 56.406 67.526 57.037 0.00 0.00 WT1 +ATOM 3991 H2 TIP3W1066 57.230 67.515 55.767 0.00 0.00 WT1 +ATOM 3992 OH2 TIP3W1067 62.753 21.146 13.514 0.00 0.00 WT1 +ATOM 3993 H1 TIP3W1067 61.913 20.913 13.909 0.00 0.00 WT1 +ATOM 3994 H2 TIP3W1067 63.383 21.078 14.231 0.00 0.00 WT1 +ATOM 3995 OH2 TIP3W1068 57.539 10.273 53.070 0.00 0.00 WT1 +ATOM 3996 H1 TIP3W1068 58.385 9.938 52.772 0.00 0.00 WT1 +ATOM 3997 H2 TIP3W1068 56.894 9.789 52.554 0.00 0.00 WT1 +ATOM 3998 OH2 TIP3W1069 35.583 18.930 55.848 0.00 0.00 WT1 +ATOM 3999 H1 TIP3W1069 35.070 19.654 56.208 0.00 0.00 WT1 +ATOM 4000 H2 TIP3W1069 35.111 18.671 55.057 0.00 0.00 WT1 +ATOM 4001 OH2 TIP3W1070 15.198 43.198 19.010 0.00 0.00 WT1 +ATOM 4002 H1 TIP3W1070 16.074 43.439 18.710 0.00 0.00 WT1 +ATOM 4003 H2 TIP3W1070 14.935 42.480 18.434 0.00 0.00 WT1 +ATOM 4004 OH2 TIP3W1071 63.202 11.293 26.363 0.00 0.00 WT1 +ATOM 4005 H1 TIP3W1071 62.975 10.512 26.868 0.00 0.00 WT1 +ATOM 4006 H2 TIP3W1071 63.973 11.649 26.804 0.00 0.00 WT1 +ATOM 4007 OH2 TIP3W1072 1.003 41.567 38.375 0.00 0.00 WT1 +ATOM 4008 H1 TIP3W1072 1.748 40.976 38.269 0.00 0.00 WT1 +ATOM 4009 H2 TIP3W1072 1.162 42.006 39.211 0.00 0.00 WT1 +ATOM 4010 OH2 TIP3W1073 46.278 51.134 42.218 0.00 0.00 WT1 +ATOM 4011 H1 TIP3W1073 46.383 51.859 42.834 0.00 0.00 WT1 +ATOM 4012 H2 TIP3W1073 46.945 50.498 42.478 0.00 0.00 WT1 +ATOM 4013 OH2 TIP3W1074 49.173 66.397 54.751 0.00 0.00 WT1 +ATOM 4014 H1 TIP3W1074 49.456 66.304 55.661 0.00 0.00 WT1 +ATOM 4015 H2 TIP3W1074 49.442 67.282 54.505 0.00 0.00 WT1 +ATOM 4016 OH2 TIP3W1076 68.224 14.231 1.751 0.00 0.00 WT1 +ATOM 4017 H1 TIP3W1076 68.662 13.536 2.242 0.00 0.00 WT1 +ATOM 4018 H2 TIP3W1076 68.645 15.037 2.048 0.00 0.00 WT1 +ATOM 4019 OH2 TIP3W1077 16.198 68.096 55.860 0.00 0.00 WT1 +ATOM 4020 H1 TIP3W1077 16.782 68.078 56.618 0.00 0.00 WT1 +ATOM 4021 H2 TIP3W1077 16.552 68.787 55.300 0.00 0.00 WT1 +ATOM 4022 OH2 TIP3W1078 2.926 20.385 30.602 0.00 0.00 WT1 +ATOM 4023 H1 TIP3W1078 3.528 20.058 29.933 0.00 0.00 WT1 +ATOM 4024 H2 TIP3W1078 3.122 19.861 31.378 0.00 0.00 WT1 +ATOM 4025 OH2 TIP3W1079 45.444 16.983 13.979 0.00 0.00 WT1 +ATOM 4026 H1 TIP3W1079 45.026 17.799 14.254 0.00 0.00 WT1 +ATOM 4027 H2 TIP3W1079 46.366 17.095 14.211 0.00 0.00 WT1 +ATOM 4028 OH2 TIP3W1080 69.727 40.112 3.898 0.00 0.00 WT1 +ATOM 4029 H1 TIP3W1080 69.374 40.809 3.345 0.00 0.00 WT1 +ATOM 4030 H2 TIP3W1080 69.446 39.302 3.471 0.00 0.00 WT1 +ATOM 4031 OH2 TIP3W1081 27.301 69.010 14.650 0.00 0.00 WT1 +ATOM 4032 H1 TIP3W1081 27.767 68.509 13.980 0.00 0.00 WT1 +ATOM 4033 H2 TIP3W1081 27.196 68.396 15.378 0.00 0.00 WT1 +ATOM 4034 OH2 TIP3W1082 14.203 1.952 67.741 0.00 0.00 WT1 +ATOM 4035 H1 TIP3W1082 13.706 2.330 68.466 0.00 0.00 WT1 +ATOM 4036 H2 TIP3W1082 14.019 1.013 67.787 0.00 0.00 WT1 +ATOM 4037 OH2 TIP3W1084 2.632 26.773 25.799 0.00 0.00 WT1 +ATOM 4038 H1 TIP3W1084 3.309 26.902 26.463 0.00 0.00 WT1 +ATOM 4039 H2 TIP3W1084 1.918 26.339 26.265 0.00 0.00 WT1 +ATOM 4040 OH2 TIP3W1085 30.542 5.816 50.158 0.00 0.00 WT1 +ATOM 4041 H1 TIP3W1085 29.658 5.790 49.791 0.00 0.00 WT1 +ATOM 4042 H2 TIP3W1085 31.061 6.277 49.499 0.00 0.00 WT1 +ATOM 4043 OH2 TIP3W1086 42.989 28.751 26.420 0.00 0.00 WT1 +ATOM 4044 H1 TIP3W1086 42.264 28.129 26.476 0.00 0.00 WT1 +ATOM 4045 H2 TIP3W1086 42.942 29.095 25.528 0.00 0.00 WT1 +ATOM 4046 OH2 TIP3W1087 19.754 52.817 27.610 0.00 0.00 WT1 +ATOM 4047 H1 TIP3W1087 19.705 53.444 28.332 0.00 0.00 WT1 +ATOM 4048 H2 TIP3W1087 20.196 52.055 27.985 0.00 0.00 WT1 +ATOM 4049 OH2 TIP3W1088 3.573 26.577 42.676 0.00 0.00 WT1 +ATOM 4050 H1 TIP3W1088 3.082 26.776 41.879 0.00 0.00 WT1 +ATOM 4051 H2 TIP3W1088 2.971 26.052 43.204 0.00 0.00 WT1 +ATOM 4052 OH2 TIP3W1089 48.676 25.370 21.404 0.00 0.00 WT1 +ATOM 4053 H1 TIP3W1089 47.720 25.343 21.446 0.00 0.00 WT1 +ATOM 4054 H2 TIP3W1089 48.899 26.280 21.599 0.00 0.00 WT1 +ATOM 4055 OH2 TIP3W1090 57.203 11.953 42.411 0.00 0.00 WT1 +ATOM 4056 H1 TIP3W1090 56.894 12.262 41.559 0.00 0.00 WT1 +ATOM 4057 H2 TIP3W1090 57.938 11.376 42.204 0.00 0.00 WT1 +ATOM 4058 OH2 TIP3W1091 3.562 21.117 59.270 0.00 0.00 WT1 +ATOM 4059 H1 TIP3W1091 4.086 21.017 60.065 0.00 0.00 WT1 +ATOM 4060 H2 TIP3W1091 3.658 22.039 59.034 0.00 0.00 WT1 +ATOM 4061 OH2 TIP3W1092 39.063 39.075 58.719 0.00 0.00 WT1 +ATOM 4062 H1 TIP3W1092 39.262 38.234 59.130 0.00 0.00 WT1 +ATOM 4063 H2 TIP3W1092 39.007 39.691 59.450 0.00 0.00 WT1 +ATOM 4064 OH2 TIP3W1093 65.461 67.246 22.401 0.00 0.00 WT1 +ATOM 4065 H1 TIP3W1093 66.350 67.082 22.086 0.00 0.00 WT1 +ATOM 4066 H2 TIP3W1093 64.917 66.623 21.919 0.00 0.00 WT1 +ATOM 4067 OH2 TIP3W1094 69.511 26.178 46.964 0.00 0.00 WT1 +ATOM 4068 H1 TIP3W1094 69.111 26.575 47.737 0.00 0.00 WT1 +ATOM 4069 H2 TIP3W1094 68.793 26.096 46.337 0.00 0.00 WT1 +ATOM 4070 OH2 TIP3W1095 58.562 14.263 47.214 0.00 0.00 WT1 +ATOM 4071 H1 TIP3W1095 58.212 15.026 46.754 0.00 0.00 WT1 +ATOM 4072 H2 TIP3W1095 58.397 14.444 48.139 0.00 0.00 WT1 +ATOM 4073 OH2 TIP3W1096 30.915 10.628 68.578 0.00 0.00 WT1 +ATOM 4074 H1 TIP3W1096 30.584 9.902 68.049 0.00 0.00 WT1 +ATOM 4075 H2 TIP3W1096 30.129 11.091 68.867 0.00 0.00 WT1 +ATOM 4076 OH2 TIP3W1097 56.498 51.099 32.679 0.00 0.00 WT1 +ATOM 4077 H1 TIP3W1097 56.919 51.951 32.794 0.00 0.00 WT1 +ATOM 4078 H2 TIP3W1097 57.163 50.557 32.256 0.00 0.00 WT1 +ATOM 4079 OH2 TIP3W1098 64.654 58.244 8.792 0.00 0.00 WT1 +ATOM 4080 H1 TIP3W1098 65.265 58.926 8.514 0.00 0.00 WT1 +ATOM 4081 H2 TIP3W1098 65.015 57.436 8.427 0.00 0.00 WT1 +ATOM 4082 OH2 TIP3W1099 48.549 44.338 69.873 0.00 0.00 WT1 +ATOM 4083 H1 TIP3W1099 48.409 45.278 69.760 0.00 0.00 WT1 +ATOM 4084 H2 TIP3W1099 48.272 43.952 69.042 0.00 0.00 WT1 +ATOM 4085 OH2 TIP3W1100 70.534 50.526 23.725 0.00 0.00 WT1 +ATOM 4086 H1 TIP3W1100 69.945 51.220 23.428 0.00 0.00 WT1 +ATOM 4087 H2 TIP3W1100 70.128 50.192 24.525 0.00 0.00 WT1 +ATOM 4088 OH2 TIP3W1101 66.635 31.163 53.893 0.00 0.00 WT1 +ATOM 4089 H1 TIP3W1101 67.365 30.645 53.553 0.00 0.00 WT1 +ATOM 4090 H2 TIP3W1101 66.207 30.588 54.528 0.00 0.00 WT1 +ATOM 4091 OH2 TIP3W1102 6.328 34.330 45.743 0.00 0.00 WT1 +ATOM 4092 H1 TIP3W1102 5.580 34.602 46.275 0.00 0.00 WT1 +ATOM 4093 H2 TIP3W1102 6.302 33.374 45.763 0.00 0.00 WT1 +ATOM 4094 OH2 TIP3W1103 8.973 19.834 56.875 0.00 0.00 WT1 +ATOM 4095 H1 TIP3W1103 9.591 20.435 56.459 0.00 0.00 WT1 +ATOM 4096 H2 TIP3W1103 9.032 20.037 57.809 0.00 0.00 WT1 +ATOM 4097 OH2 TIP3W1104 66.770 15.741 34.079 0.00 0.00 WT1 +ATOM 4098 H1 TIP3W1104 66.698 15.204 34.869 0.00 0.00 WT1 +ATOM 4099 H2 TIP3W1104 66.655 16.639 34.389 0.00 0.00 WT1 +ATOM 4100 OH2 TIP3W1105 18.168 5.781 35.323 0.00 0.00 WT1 +ATOM 4101 H1 TIP3W1105 17.536 5.740 34.606 0.00 0.00 WT1 +ATOM 4102 H2 TIP3W1105 17.829 6.462 35.904 0.00 0.00 WT1 +ATOM 4103 OH2 TIP3W1106 19.527 50.167 68.346 0.00 0.00 WT1 +ATOM 4104 H1 TIP3W1106 19.723 49.714 69.166 0.00 0.00 WT1 +ATOM 4105 H2 TIP3W1106 18.998 50.921 68.609 0.00 0.00 WT1 +ATOM 4106 OH2 TIP3W1107 13.521 22.031 5.844 0.00 0.00 WT1 +ATOM 4107 H1 TIP3W1107 13.386 21.472 6.609 0.00 0.00 WT1 +ATOM 4108 H2 TIP3W1107 12.641 22.179 5.497 0.00 0.00 WT1 +ATOM 4109 OH2 TIP3W1108 66.289 56.128 56.696 0.00 0.00 WT1 +ATOM 4110 H1 TIP3W1108 66.626 57.025 56.708 0.00 0.00 WT1 +ATOM 4111 H2 TIP3W1108 66.552 55.785 55.842 0.00 0.00 WT1 +ATOM 4112 OH2 TIP3W1109 61.715 42.780 43.164 0.00 0.00 WT1 +ATOM 4113 H1 TIP3W1109 61.636 43.168 44.036 0.00 0.00 WT1 +ATOM 4114 H2 TIP3W1109 62.175 41.953 43.309 0.00 0.00 WT1 +ATOM 4115 OH2 TIP3W1110 29.746 21.524 37.636 0.00 0.00 WT1 +ATOM 4116 H1 TIP3W1110 30.239 21.342 38.436 0.00 0.00 WT1 +ATOM 4117 H2 TIP3W1110 28.829 21.408 37.887 0.00 0.00 WT1 +ATOM 4118 OH2 TIP3W1111 5.663 60.109 37.091 0.00 0.00 WT1 +ATOM 4119 H1 TIP3W1111 4.750 60.091 36.805 0.00 0.00 WT1 +ATOM 4120 H2 TIP3W1111 5.823 61.023 37.326 0.00 0.00 WT1 +ATOM 4121 OH2 TIP3W1112 1.893 67.455 38.943 0.00 0.00 WT1 +ATOM 4122 H1 TIP3W1112 2.156 66.738 39.521 0.00 0.00 WT1 +ATOM 4123 H2 TIP3W1112 1.740 68.193 39.532 0.00 0.00 WT1 +ATOM 4124 OH2 TIP3W1113 36.049 31.148 32.701 0.00 0.00 WT1 +ATOM 4125 H1 TIP3W1113 36.546 31.175 31.883 0.00 0.00 WT1 +ATOM 4126 H2 TIP3W1113 36.056 30.225 32.955 0.00 0.00 WT1 +ATOM 4127 OH2 TIP3W1114 29.735 29.878 64.331 0.00 0.00 WT1 +ATOM 4128 H1 TIP3W1114 30.608 29.535 64.144 0.00 0.00 WT1 +ATOM 4129 H2 TIP3W1114 29.162 29.113 64.290 0.00 0.00 WT1 +ATOM 4130 OH2 TIP3W1115 44.342 4.373 52.680 0.00 0.00 WT1 +ATOM 4131 H1 TIP3W1115 43.982 3.487 52.730 0.00 0.00 WT1 +ATOM 4132 H2 TIP3W1115 43.601 4.945 52.877 0.00 0.00 WT1 +ATOM 4133 OH2 TIP3W1116 25.290 40.997 61.475 0.00 0.00 WT1 +ATOM 4134 H1 TIP3W1116 25.204 41.126 60.530 0.00 0.00 WT1 +ATOM 4135 H2 TIP3W1116 24.731 41.671 61.861 0.00 0.00 WT1 +ATOM 4136 OH2 TIP3W1117 37.255 40.910 19.360 0.00 0.00 WT1 +ATOM 4137 H1 TIP3W1117 37.059 41.634 19.954 0.00 0.00 WT1 +ATOM 4138 H2 TIP3W1117 37.774 41.306 18.661 0.00 0.00 WT1 +ATOM 4139 OH2 TIP3W1118 42.093 18.380 8.370 0.00 0.00 WT1 +ATOM 4140 H1 TIP3W1118 41.399 17.842 8.750 0.00 0.00 WT1 +ATOM 4141 H2 TIP3W1118 42.198 18.042 7.480 0.00 0.00 WT1 +ATOM 4142 OH2 TIP3W1119 39.258 29.186 59.643 0.00 0.00 WT1 +ATOM 4143 H1 TIP3W1119 38.315 29.267 59.787 0.00 0.00 WT1 +ATOM 4144 H2 TIP3W1119 39.350 28.413 59.086 0.00 0.00 WT1 +ATOM 4145 OH2 TIP3W1120 43.060 59.239 43.524 0.00 0.00 WT1 +ATOM 4146 H1 TIP3W1120 42.148 59.310 43.807 0.00 0.00 WT1 +ATOM 4147 H2 TIP3W1120 43.011 58.837 42.657 0.00 0.00 WT1 +ATOM 4148 OH2 TIP3W1121 61.261 61.279 46.792 0.00 0.00 WT1 +ATOM 4149 H1 TIP3W1121 60.612 60.581 46.700 0.00 0.00 WT1 +ATOM 4150 H2 TIP3W1121 61.098 61.858 46.048 0.00 0.00 WT1 +ATOM 4151 OH2 TIP3W1122 27.999 25.315 43.683 0.00 0.00 WT1 +ATOM 4152 H1 TIP3W1122 27.751 25.460 44.596 0.00 0.00 WT1 +ATOM 4153 H2 TIP3W1122 27.167 25.182 43.228 0.00 0.00 WT1 +ATOM 4154 OH2 TIP3W1123 55.045 23.588 17.838 0.00 0.00 WT1 +ATOM 4155 H1 TIP3W1123 54.380 23.582 18.527 0.00 0.00 WT1 +ATOM 4156 H2 TIP3W1123 54.679 23.035 17.147 0.00 0.00 WT1 +ATOM 4157 OH2 TIP3W1124 31.322 35.291 53.276 0.00 0.00 WT1 +ATOM 4158 H1 TIP3W1124 31.543 36.127 53.687 0.00 0.00 WT1 +ATOM 4159 H2 TIP3W1124 30.461 35.069 53.631 0.00 0.00 WT1 +ATOM 4160 OH2 TIP3W1125 19.206 10.629 15.124 0.00 0.00 WT1 +ATOM 4161 H1 TIP3W1125 18.404 10.667 15.645 0.00 0.00 WT1 +ATOM 4162 H2 TIP3W1125 18.925 10.841 14.234 0.00 0.00 WT1 +ATOM 4163 OH2 TIP3W1126 8.438 35.300 28.568 0.00 0.00 WT1 +ATOM 4164 H1 TIP3W1126 8.873 36.146 28.462 0.00 0.00 WT1 +ATOM 4165 H2 TIP3W1126 9.040 34.787 29.108 0.00 0.00 WT1 +ATOM 4166 OH2 TIP3W1127 32.463 64.988 47.382 0.00 0.00 WT1 +ATOM 4167 H1 TIP3W1127 32.568 64.066 47.617 0.00 0.00 WT1 +ATOM 4168 H2 TIP3W1127 33.261 65.204 46.899 0.00 0.00 WT1 +ATOM 4169 OH2 TIP3W1128 42.411 30.747 55.864 0.00 0.00 WT1 +ATOM 4170 H1 TIP3W1128 41.558 31.134 55.664 0.00 0.00 WT1 +ATOM 4171 H2 TIP3W1128 42.390 30.598 56.810 0.00 0.00 WT1 +ATOM 4172 OH2 TIP3W1129 20.387 52.099 45.765 0.00 0.00 WT1 +ATOM 4173 H1 TIP3W1129 21.260 52.479 45.669 0.00 0.00 WT1 +ATOM 4174 H2 TIP3W1129 19.807 52.715 45.317 0.00 0.00 WT1 +ATOM 4175 OH2 TIP3W1130 32.854 18.138 14.049 0.00 0.00 WT1 +ATOM 4176 H1 TIP3W1130 32.356 18.443 13.290 0.00 0.00 WT1 +ATOM 4177 H2 TIP3W1130 33.466 17.495 13.692 0.00 0.00 WT1 +ATOM 4178 OH2 TIP3W1131 6.667 54.463 43.341 0.00 0.00 WT1 +ATOM 4179 H1 TIP3W1131 7.186 53.887 43.902 0.00 0.00 WT1 +ATOM 4180 H2 TIP3W1131 5.798 54.468 43.742 0.00 0.00 WT1 +ATOM 4181 OH2 TIP3W1132 6.537 29.447 44.048 0.00 0.00 WT1 +ATOM 4182 H1 TIP3W1132 6.961 30.196 44.467 0.00 0.00 WT1 +ATOM 4183 H2 TIP3W1132 6.173 29.800 43.237 0.00 0.00 WT1 +ATOM 4184 OH2 TIP3W1133 36.545 17.575 62.782 0.00 0.00 WT1 +ATOM 4185 H1 TIP3W1133 36.994 17.921 62.011 0.00 0.00 WT1 +ATOM 4186 H2 TIP3W1133 37.226 17.111 63.269 0.00 0.00 WT1 +ATOM 4187 OH2 TIP3W1134 51.271 31.932 6.916 0.00 0.00 WT1 +ATOM 4188 H1 TIP3W1134 50.568 32.026 6.275 0.00 0.00 WT1 +ATOM 4189 H2 TIP3W1134 51.195 32.708 7.471 0.00 0.00 WT1 +ATOM 4190 OH2 TIP3W1135 46.608 37.050 51.046 0.00 0.00 WT1 +ATOM 4191 H1 TIP3W1135 45.820 36.571 50.789 0.00 0.00 WT1 +ATOM 4192 H2 TIP3W1135 46.279 37.834 51.485 0.00 0.00 WT1 +ATOM 4193 OH2 TIP3W1136 63.115 53.283 58.512 0.00 0.00 WT1 +ATOM 4194 H1 TIP3W1136 63.660 54.054 58.667 0.00 0.00 WT1 +ATOM 4195 H2 TIP3W1136 62.872 52.981 59.387 0.00 0.00 WT1 +ATOM 4196 OH2 TIP3W1137 36.151 66.951 39.804 0.00 0.00 WT1 +ATOM 4197 H1 TIP3W1137 36.569 67.610 39.249 0.00 0.00 WT1 +ATOM 4198 H2 TIP3W1137 36.008 67.396 40.639 0.00 0.00 WT1 +ATOM 4199 OH2 TIP3W1139 41.400 35.943 18.514 0.00 0.00 WT1 +ATOM 4200 H1 TIP3W1139 41.575 36.495 17.753 0.00 0.00 WT1 +ATOM 4201 H2 TIP3W1139 40.729 36.418 19.005 0.00 0.00 WT1 +ATOM 4202 OH2 TIP3W1140 47.558 12.031 68.158 0.00 0.00 WT1 +ATOM 4203 H1 TIP3W1140 48.206 11.691 68.775 0.00 0.00 WT1 +ATOM 4204 H2 TIP3W1140 46.723 11.954 68.619 0.00 0.00 WT1 +ATOM 4205 OH2 TIP3W1141 41.966 22.461 15.111 0.00 0.00 WT1 +ATOM 4206 H1 TIP3W1141 42.197 22.519 14.184 0.00 0.00 WT1 +ATOM 4207 H2 TIP3W1141 42.720 22.036 15.520 0.00 0.00 WT1 +ATOM 4208 OH2 TIP3W1142 33.174 35.171 59.999 0.00 0.00 WT1 +ATOM 4209 H1 TIP3W1142 33.350 35.621 59.172 0.00 0.00 WT1 +ATOM 4210 H2 TIP3W1142 33.184 35.866 60.657 0.00 0.00 WT1 +ATOM 4211 OH2 TIP3W1143 41.908 67.818 49.932 0.00 0.00 WT1 +ATOM 4212 H1 TIP3W1143 42.018 68.202 49.063 0.00 0.00 WT1 +ATOM 4213 H2 TIP3W1143 41.007 68.030 50.176 0.00 0.00 WT1 +ATOM 4214 OH2 TIP3W1144 55.922 55.871 40.244 0.00 0.00 WT1 +ATOM 4215 H1 TIP3W1144 56.420 55.069 40.085 0.00 0.00 WT1 +ATOM 4216 H2 TIP3W1144 56.336 56.526 39.681 0.00 0.00 WT1 +ATOM 4217 OH2 TIP3W1145 9.912 25.328 60.912 0.00 0.00 WT1 +ATOM 4218 H1 TIP3W1145 10.155 25.210 59.994 0.00 0.00 WT1 +ATOM 4219 H2 TIP3W1145 8.990 25.073 60.951 0.00 0.00 WT1 +ATOM 4220 OH2 TIP3W1146 37.486 5.006 26.364 0.00 0.00 WT1 +ATOM 4221 H1 TIP3W1146 37.358 4.831 25.431 0.00 0.00 WT1 +ATOM 4222 H2 TIP3W1146 36.841 4.451 26.803 0.00 0.00 WT1 +ATOM 4223 OH2 TIP3W1147 21.237 61.203 23.185 0.00 0.00 WT1 +ATOM 4224 H1 TIP3W1147 20.491 60.674 22.901 0.00 0.00 WT1 +ATOM 4225 H2 TIP3W1147 20.884 62.088 23.275 0.00 0.00 WT1 +ATOM 4226 OH2 TIP3W1148 52.127 0.870 47.499 0.00 0.00 WT1 +ATOM 4227 H1 TIP3W1148 52.336 0.501 46.641 0.00 0.00 WT1 +ATOM 4228 H2 TIP3W1148 51.932 1.790 47.324 0.00 0.00 WT1 +ATOM 4229 OH2 TIP3W1149 1.188 64.229 15.206 0.00 0.00 WT1 +ATOM 4230 H1 TIP3W1149 1.459 65.128 15.393 0.00 0.00 WT1 +ATOM 4231 H2 TIP3W1149 0.549 64.313 14.499 0.00 0.00 WT1 +ATOM 4232 OH2 TIP3W1150 58.955 40.705 7.450 0.00 0.00 WT1 +ATOM 4233 H1 TIP3W1150 59.283 40.064 8.080 0.00 0.00 WT1 +ATOM 4234 H2 TIP3W1150 59.150 40.323 6.595 0.00 0.00 WT1 +ATOM 4235 OH2 TIP3W1151 57.082 16.730 46.073 0.00 0.00 WT1 +ATOM 4236 H1 TIP3W1151 56.309 16.201 45.877 0.00 0.00 WT1 +ATOM 4237 H2 TIP3W1151 56.846 17.614 45.792 0.00 0.00 WT1 +ATOM 4238 OH2 TIP3W1152 7.190 45.206 47.058 0.00 0.00 WT1 +ATOM 4239 H1 TIP3W1152 8.115 45.045 47.246 0.00 0.00 WT1 +ATOM 4240 H2 TIP3W1152 6.766 45.199 47.915 0.00 0.00 WT1 +ATOM 4241 OH2 TIP3W1153 49.898 26.560 46.214 0.00 0.00 WT1 +ATOM 4242 H1 TIP3W1153 49.984 25.646 45.944 0.00 0.00 WT1 +ATOM 4243 H2 TIP3W1153 49.567 27.010 45.437 0.00 0.00 WT1 +ATOM 4244 OH2 TIP3W1154 14.696 2.026 11.449 0.00 0.00 WT1 +ATOM 4245 H1 TIP3W1154 13.998 2.492 10.988 0.00 0.00 WT1 +ATOM 4246 H2 TIP3W1154 14.826 1.225 10.940 0.00 0.00 WT1 +ATOM 4247 OH2 TIP3W1155 17.117 15.651 47.280 0.00 0.00 WT1 +ATOM 4248 H1 TIP3W1155 16.813 15.031 46.616 0.00 0.00 WT1 +ATOM 4249 H2 TIP3W1155 18.067 15.530 47.303 0.00 0.00 WT1 +ATOM 4250 OH2 TIP3W1156 29.056 55.481 6.201 0.00 0.00 WT1 +ATOM 4251 H1 TIP3W1156 29.208 54.647 5.758 0.00 0.00 WT1 +ATOM 4252 H2 TIP3W1156 29.414 55.355 7.080 0.00 0.00 WT1 +ATOM 4253 OH2 TIP3W1157 21.575 43.052 10.158 0.00 0.00 WT1 +ATOM 4254 H1 TIP3W1157 20.711 42.679 9.986 0.00 0.00 WT1 +ATOM 4255 H2 TIP3W1157 21.556 43.909 9.732 0.00 0.00 WT1 +ATOM 4256 OH2 TIP3W1158 25.934 47.897 26.481 0.00 0.00 WT1 +ATOM 4257 H1 TIP3W1158 25.118 48.369 26.648 0.00 0.00 WT1 +ATOM 4258 H2 TIP3W1158 26.487 48.529 26.023 0.00 0.00 WT1 +ATOM 4259 OH2 TIP3W1159 46.374 33.685 11.415 0.00 0.00 WT1 +ATOM 4260 H1 TIP3W1159 46.431 32.888 11.943 0.00 0.00 WT1 +ATOM 4261 H2 TIP3W1159 45.961 34.326 11.993 0.00 0.00 WT1 +ATOM 4262 OH2 TIP3W1160 59.190 41.181 14.077 0.00 0.00 WT1 +ATOM 4263 H1 TIP3W1160 58.782 40.644 13.398 0.00 0.00 WT1 +ATOM 4264 H2 TIP3W1160 58.720 42.014 14.040 0.00 0.00 WT1 +ATOM 4265 OH2 TIP3W1161 30.372 3.725 26.418 0.00 0.00 WT1 +ATOM 4266 H1 TIP3W1161 31.024 4.348 26.739 0.00 0.00 WT1 +ATOM 4267 H2 TIP3W1161 29.534 4.078 26.719 0.00 0.00 WT1 +ATOM 4268 OH2 TIP3W1162 31.867 17.414 61.756 0.00 0.00 WT1 +ATOM 4269 H1 TIP3W1162 32.061 17.546 60.829 0.00 0.00 WT1 +ATOM 4270 H2 TIP3W1162 31.035 17.868 61.894 0.00 0.00 WT1 +ATOM 4271 OH2 TIP3W1163 30.085 5.934 11.771 0.00 0.00 WT1 +ATOM 4272 H1 TIP3W1163 29.229 6.363 11.776 0.00 0.00 WT1 +ATOM 4273 H2 TIP3W1163 30.691 6.612 11.474 0.00 0.00 WT1 +ATOM 4274 OH2 TIP3W1164 53.733 61.258 20.142 0.00 0.00 WT1 +ATOM 4275 H1 TIP3W1164 53.107 61.893 19.794 0.00 0.00 WT1 +ATOM 4276 H2 TIP3W1164 54.511 61.363 19.595 0.00 0.00 WT1 +ATOM 4277 OH2 TIP3W1165 62.294 44.634 36.666 0.00 0.00 WT1 +ATOM 4278 H1 TIP3W1165 63.067 44.085 36.798 0.00 0.00 WT1 +ATOM 4279 H2 TIP3W1165 61.727 44.434 37.411 0.00 0.00 WT1 +ATOM 4280 OH2 TIP3W1166 10.043 69.373 51.064 0.00 0.00 WT1 +ATOM 4281 H1 TIP3W1166 9.121 69.299 50.818 0.00 0.00 WT1 +ATOM 4282 H2 TIP3W1166 10.104 70.214 51.518 0.00 0.00 WT1 +ATOM 4283 OH2 TIP3W1167 69.138 43.861 8.643 0.00 0.00 WT1 +ATOM 4284 H1 TIP3W1167 68.460 44.250 9.196 0.00 0.00 WT1 +ATOM 4285 H2 TIP3W1167 68.850 44.040 7.748 0.00 0.00 WT1 +ATOM 4286 OH2 TIP3W1168 30.967 7.438 7.979 0.00 0.00 WT1 +ATOM 4287 H1 TIP3W1168 30.785 7.503 7.041 0.00 0.00 WT1 +ATOM 4288 H2 TIP3W1168 30.941 6.499 8.164 0.00 0.00 WT1 +ATOM 4289 OH2 TIP3W1169 12.706 17.049 23.390 0.00 0.00 WT1 +ATOM 4290 H1 TIP3W1169 12.806 17.985 23.217 0.00 0.00 WT1 +ATOM 4291 H2 TIP3W1169 13.558 16.776 23.731 0.00 0.00 WT1 +ATOM 4292 OH2 TIP3W1171 41.681 23.345 28.012 0.00 0.00 WT1 +ATOM 4293 H1 TIP3W1171 42.248 22.600 28.209 0.00 0.00 WT1 +ATOM 4294 H2 TIP3W1171 41.842 23.533 27.088 0.00 0.00 WT1 +ATOM 4295 OH2 TIP3W1172 24.474 24.237 32.251 0.00 0.00 WT1 +ATOM 4296 H1 TIP3W1172 25.369 24.525 32.072 0.00 0.00 WT1 +ATOM 4297 H2 TIP3W1172 24.561 23.623 32.980 0.00 0.00 WT1 +ATOM 4298 OH2 TIP3W1173 44.617 66.482 24.130 0.00 0.00 WT1 +ATOM 4299 H1 TIP3W1173 45.159 66.989 23.525 0.00 0.00 WT1 +ATOM 4300 H2 TIP3W1173 45.204 66.263 24.853 0.00 0.00 WT1 +ATOM 4301 OH2 TIP3W1174 35.082 51.237 65.993 0.00 0.00 WT1 +ATOM 4302 H1 TIP3W1174 35.056 52.128 65.644 0.00 0.00 WT1 +ATOM 4303 H2 TIP3W1174 35.772 51.260 66.657 0.00 0.00 WT1 +ATOM 4304 OH2 TIP3W1175 36.567 19.508 13.152 0.00 0.00 WT1 +ATOM 4305 H1 TIP3W1175 37.443 19.496 13.537 0.00 0.00 WT1 +ATOM 4306 H2 TIP3W1175 36.663 19.040 12.323 0.00 0.00 WT1 +ATOM 4307 OH2 TIP3W1176 24.053 18.099 9.052 0.00 0.00 WT1 +ATOM 4308 H1 TIP3W1176 24.374 18.953 8.760 0.00 0.00 WT1 +ATOM 4309 H2 TIP3W1176 23.254 18.297 9.540 0.00 0.00 WT1 +ATOM 4310 OH2 TIP3W1177 1.768 60.959 1.223 0.00 0.00 WT1 +ATOM 4311 H1 TIP3W1177 2.496 60.344 1.130 0.00 0.00 WT1 +ATOM 4312 H2 TIP3W1177 1.118 60.484 1.740 0.00 0.00 WT1 +ATOM 4313 OH2 TIP3W1178 24.372 66.926 63.894 0.00 0.00 WT1 +ATOM 4314 H1 TIP3W1178 25.146 66.885 63.332 0.00 0.00 WT1 +ATOM 4315 H2 TIP3W1178 24.005 66.043 63.863 0.00 0.00 WT1 +ATOM 4316 OH2 TIP3W1179 41.655 58.616 69.002 0.00 0.00 WT1 +ATOM 4317 H1 TIP3W1179 41.133 57.946 68.560 0.00 0.00 WT1 +ATOM 4318 H2 TIP3W1179 41.040 59.043 69.600 0.00 0.00 WT1 +ATOM 4319 OH2 TIP3W1180 49.079 63.491 53.951 0.00 0.00 WT1 +ATOM 4320 H1 TIP3W1180 48.996 64.444 54.002 0.00 0.00 WT1 +ATOM 4321 H2 TIP3W1180 48.250 63.159 54.295 0.00 0.00 WT1 +ATOM 4322 OH2 TIP3W1181 23.779 32.056 15.196 0.00 0.00 WT1 +ATOM 4323 H1 TIP3W1181 24.606 31.607 15.374 0.00 0.00 WT1 +ATOM 4324 H2 TIP3W1181 23.626 31.917 14.262 0.00 0.00 WT1 +ATOM 4325 OH2 TIP3W1182 58.589 65.123 1.164 0.00 0.00 WT1 +ATOM 4326 H1 TIP3W1182 58.617 65.563 0.314 0.00 0.00 WT1 +ATOM 4327 H2 TIP3W1182 59.308 65.514 1.660 0.00 0.00 WT1 +ATOM 4328 OH2 TIP3W1183 35.315 54.075 63.248 0.00 0.00 WT1 +ATOM 4329 H1 TIP3W1183 36.071 53.914 62.684 0.00 0.00 WT1 +ATOM 4330 H2 TIP3W1183 35.318 55.022 63.388 0.00 0.00 WT1 +ATOM 4331 OH2 TIP3W1184 35.486 14.555 37.342 0.00 0.00 WT1 +ATOM 4332 H1 TIP3W1184 34.775 15.195 37.299 0.00 0.00 WT1 +ATOM 4333 H2 TIP3W1184 36.270 15.078 37.508 0.00 0.00 WT1 +ATOM 4334 OH2 TIP3W1185 46.156 13.879 40.503 0.00 0.00 WT1 +ATOM 4335 H1 TIP3W1185 45.632 14.129 39.742 0.00 0.00 WT1 +ATOM 4336 H2 TIP3W1185 46.163 12.922 40.485 0.00 0.00 WT1 +ATOM 4337 OH2 TIP3W1186 20.247 70.520 36.582 0.00 0.00 WT1 +ATOM 4338 H1 TIP3W1186 20.246 69.845 35.903 0.00 0.00 WT1 +ATOM 4339 H2 TIP3W1186 19.375 70.911 36.532 0.00 0.00 WT1 +ATOM 4340 OH2 TIP3W1187 45.239 16.382 0.501 0.00 0.00 WT1 +ATOM 4341 H1 TIP3W1187 45.195 16.922 -0.289 0.00 0.00 WT1 +ATOM 4342 H2 TIP3W1187 45.852 16.844 1.073 0.00 0.00 WT1 +ATOM 4343 OH2 TIP3W1188 10.236 36.701 23.296 0.00 0.00 WT1 +ATOM 4344 H1 TIP3W1188 10.279 37.651 23.402 0.00 0.00 WT1 +ATOM 4345 H2 TIP3W1188 11.132 36.442 23.084 0.00 0.00 WT1 +ATOM 4346 OH2 TIP3W1189 17.057 55.570 18.750 0.00 0.00 WT1 +ATOM 4347 H1 TIP3W1189 17.981 55.363 18.887 0.00 0.00 WT1 +ATOM 4348 H2 TIP3W1189 16.942 55.542 17.800 0.00 0.00 WT1 +ATOM 4349 OH2 TIP3W1190 54.787 27.936 12.791 0.00 0.00 WT1 +ATOM 4350 H1 TIP3W1190 55.281 28.459 12.160 0.00 0.00 WT1 +ATOM 4351 H2 TIP3W1190 54.417 28.578 13.397 0.00 0.00 WT1 +ATOM 4352 OH2 TIP3W1191 8.220 45.009 66.762 0.00 0.00 WT1 +ATOM 4353 H1 TIP3W1191 8.495 45.004 67.679 0.00 0.00 WT1 +ATOM 4354 H2 TIP3W1191 7.267 44.929 66.797 0.00 0.00 WT1 +ATOM 4355 OH2 TIP3W1192 54.165 4.016 16.456 0.00 0.00 WT1 +ATOM 4356 H1 TIP3W1192 53.855 3.127 16.283 0.00 0.00 WT1 +ATOM 4357 H2 TIP3W1192 55.116 3.930 16.522 0.00 0.00 WT1 +ATOM 4358 OH2 TIP3W1193 60.021 32.454 8.445 0.00 0.00 WT1 +ATOM 4359 H1 TIP3W1193 59.231 32.230 8.938 0.00 0.00 WT1 +ATOM 4360 H2 TIP3W1193 59.709 32.618 7.555 0.00 0.00 WT1 +ATOM 4361 OH2 TIP3W1194 23.252 61.651 51.339 0.00 0.00 WT1 +ATOM 4362 H1 TIP3W1194 23.066 61.540 52.271 0.00 0.00 WT1 +ATOM 4363 H2 TIP3W1194 24.100 61.226 51.211 0.00 0.00 WT1 +ATOM 4364 OH2 TIP3W1195 35.840 12.517 59.832 0.00 0.00 WT1 +ATOM 4365 H1 TIP3W1195 36.197 11.629 59.853 0.00 0.00 WT1 +ATOM 4366 H2 TIP3W1195 36.420 13.022 60.403 0.00 0.00 WT1 +ATOM 4367 OH2 TIP3W1196 16.918 46.681 17.283 0.00 0.00 WT1 +ATOM 4368 H1 TIP3W1196 17.843 46.556 17.494 0.00 0.00 WT1 +ATOM 4369 H2 TIP3W1196 16.576 47.207 18.006 0.00 0.00 WT1 +ATOM 4370 OH2 TIP3W1197 0.822 67.609 62.409 0.00 0.00 WT1 +ATOM 4371 H1 TIP3W1197 1.346 68.098 63.043 0.00 0.00 WT1 +ATOM 4372 H2 TIP3W1197 1.455 67.304 61.759 0.00 0.00 WT1 +ATOM 4373 OH2 TIP3W1198 8.440 6.053 11.446 0.00 0.00 WT1 +ATOM 4374 H1 TIP3W1198 7.924 6.691 11.939 0.00 0.00 WT1 +ATOM 4375 H2 TIP3W1198 9.276 6.492 11.288 0.00 0.00 WT1 +ATOM 4376 OH2 TIP3W1199 20.206 63.835 23.308 0.00 0.00 WT1 +ATOM 4377 H1 TIP3W1199 19.765 64.679 23.207 0.00 0.00 WT1 +ATOM 4378 H2 TIP3W1199 20.708 63.922 24.119 0.00 0.00 WT1 +ATOM 4379 OH2 TIP3W1200 54.049 22.621 48.030 0.00 0.00 WT1 +ATOM 4380 H1 TIP3W1200 54.812 23.087 47.688 0.00 0.00 WT1 +ATOM 4381 H2 TIP3W1200 54.109 21.747 47.644 0.00 0.00 WT1 +ATOM 4382 OH2 TIP3W1201 20.997 35.726 4.468 0.00 0.00 WT1 +ATOM 4383 H1 TIP3W1201 20.667 35.969 5.333 0.00 0.00 WT1 +ATOM 4384 H2 TIP3W1201 20.250 35.316 4.033 0.00 0.00 WT1 +ATOM 4385 OH2 TIP3W1202 46.363 22.015 12.713 0.00 0.00 WT1 +ATOM 4386 H1 TIP3W1202 45.598 22.520 12.987 0.00 0.00 WT1 +ATOM 4387 H2 TIP3W1202 46.891 22.633 12.208 0.00 0.00 WT1 +ATOM 4388 OH2 TIP3W1203 47.908 36.067 64.358 0.00 0.00 WT1 +ATOM 4389 H1 TIP3W1203 47.847 37.009 64.515 0.00 0.00 WT1 +ATOM 4390 H2 TIP3W1203 47.067 35.719 64.655 0.00 0.00 WT1 +ATOM 4391 OH2 TIP3W1204 53.020 42.120 24.879 0.00 0.00 WT1 +ATOM 4392 H1 TIP3W1204 52.276 41.794 25.387 0.00 0.00 WT1 +ATOM 4393 H2 TIP3W1204 53.492 42.690 25.485 0.00 0.00 WT1 +ATOM 4394 OH2 TIP3W1205 40.407 12.336 19.562 0.00 0.00 WT1 +ATOM 4395 H1 TIP3W1205 39.907 13.134 19.387 0.00 0.00 WT1 +ATOM 4396 H2 TIP3W1205 41.311 12.567 19.347 0.00 0.00 WT1 +ATOM 4397 OH2 TIP3W1206 50.604 34.388 54.809 0.00 0.00 WT1 +ATOM 4398 H1 TIP3W1206 50.600 34.270 53.859 0.00 0.00 WT1 +ATOM 4399 H2 TIP3W1206 50.306 33.547 55.156 0.00 0.00 WT1 +ATOM 4400 OH2 TIP3W1207 13.283 37.789 53.843 0.00 0.00 WT1 +ATOM 4401 H1 TIP3W1207 13.456 36.879 54.087 0.00 0.00 WT1 +ATOM 4402 H2 TIP3W1207 13.491 37.830 52.909 0.00 0.00 WT1 +ATOM 4403 OH2 TIP3W1208 3.976 58.053 16.412 0.00 0.00 WT1 +ATOM 4404 H1 TIP3W1208 3.664 58.910 16.700 0.00 0.00 WT1 +ATOM 4405 H2 TIP3W1208 3.179 57.568 16.195 0.00 0.00 WT1 +ATOM 4406 OH2 TIP3W1209 17.491 28.325 9.452 0.00 0.00 WT1 +ATOM 4407 H1 TIP3W1209 17.538 28.139 10.389 0.00 0.00 WT1 +ATOM 4408 H2 TIP3W1209 17.075 29.185 9.398 0.00 0.00 WT1 +ATOM 4409 OH2 TIP3W1210 8.340 38.538 14.006 0.00 0.00 WT1 +ATOM 4410 H1 TIP3W1210 9.178 38.541 13.542 0.00 0.00 WT1 +ATOM 4411 H2 TIP3W1210 8.444 39.195 14.694 0.00 0.00 WT1 +ATOM 4412 OH2 TIP3W1211 45.029 47.298 2.947 0.00 0.00 WT1 +ATOM 4413 H1 TIP3W1211 44.161 47.272 3.350 0.00 0.00 WT1 +ATOM 4414 H2 TIP3W1211 44.999 48.054 2.360 0.00 0.00 WT1 +ATOM 4415 OH2 TIP3W1212 43.120 37.116 7.668 0.00 0.00 WT1 +ATOM 4416 H1 TIP3W1212 42.787 37.953 7.991 0.00 0.00 WT1 +ATOM 4417 H2 TIP3W1212 42.495 36.854 6.992 0.00 0.00 WT1 +ATOM 4418 OH2 TIP3W1213 5.843 63.754 58.320 0.00 0.00 WT1 +ATOM 4419 H1 TIP3W1213 6.770 63.524 58.386 0.00 0.00 WT1 +ATOM 4420 H2 TIP3W1213 5.468 63.079 57.754 0.00 0.00 WT1 +ATOM 4421 OH2 TIP3W1214 16.580 21.375 28.476 0.00 0.00 WT1 +ATOM 4422 H1 TIP3W1214 17.306 21.816 28.035 0.00 0.00 WT1 +ATOM 4423 H2 TIP3W1214 15.948 21.198 27.780 0.00 0.00 WT1 +ATOM 4424 OH2 TIP3W1215 42.006 18.974 53.862 0.00 0.00 WT1 +ATOM 4425 H1 TIP3W1215 41.121 18.658 53.684 0.00 0.00 WT1 +ATOM 4426 H2 TIP3W1215 41.877 19.829 54.273 0.00 0.00 WT1 +ATOM 4427 OH2 TIP3W1216 14.439 70.302 62.122 0.00 0.00 WT1 +ATOM 4428 H1 TIP3W1216 14.129 70.030 61.258 0.00 0.00 WT1 +ATOM 4429 H2 TIP3W1216 15.177 70.883 61.940 0.00 0.00 WT1 +ATOM 4430 OH2 TIP3W1217 29.651 27.586 1.970 0.00 0.00 WT1 +ATOM 4431 H1 TIP3W1217 28.925 27.764 1.373 0.00 0.00 WT1 +ATOM 4432 H2 TIP3W1217 30.351 28.170 1.678 0.00 0.00 WT1 +ATOM 4433 OH2 TIP3W1218 7.318 51.625 7.250 0.00 0.00 WT1 +ATOM 4434 H1 TIP3W1218 7.060 51.099 6.493 0.00 0.00 WT1 +ATOM 4435 H2 TIP3W1218 7.048 52.515 7.027 0.00 0.00 WT1 +ATOM 4436 OH2 TIP3W1219 19.428 61.014 2.952 0.00 0.00 WT1 +ATOM 4437 H1 TIP3W1219 19.990 60.736 2.228 0.00 0.00 WT1 +ATOM 4438 H2 TIP3W1219 19.453 61.971 2.921 0.00 0.00 WT1 +ATOM 4439 OH2 TIP3W1220 31.303 68.707 61.857 0.00 0.00 WT1 +ATOM 4440 H1 TIP3W1220 30.809 68.327 62.583 0.00 0.00 WT1 +ATOM 4441 H2 TIP3W1220 31.398 67.989 61.230 0.00 0.00 WT1 +ATOM 4442 OH2 TIP3W1221 1.521 34.627 43.804 0.00 0.00 WT1 +ATOM 4443 H1 TIP3W1221 2.354 34.943 44.154 0.00 0.00 WT1 +ATOM 4444 H2 TIP3W1221 1.232 35.318 43.209 0.00 0.00 WT1 +ATOM 4445 OH2 TIP3W1222 20.538 4.102 58.786 0.00 0.00 WT1 +ATOM 4446 H1 TIP3W1222 20.087 4.944 58.856 0.00 0.00 WT1 +ATOM 4447 H2 TIP3W1222 20.258 3.615 59.560 0.00 0.00 WT1 +ATOM 4448 OH2 TIP3W1224 48.885 26.934 10.544 0.00 0.00 WT1 +ATOM 4449 H1 TIP3W1224 49.795 26.649 10.635 0.00 0.00 WT1 +ATOM 4450 H2 TIP3W1224 48.468 26.670 11.364 0.00 0.00 WT1 +ATOM 4451 OH2 TIP3W1225 29.109 30.358 47.646 0.00 0.00 WT1 +ATOM 4452 H1 TIP3W1225 28.416 30.161 47.016 0.00 0.00 WT1 +ATOM 4453 H2 TIP3W1225 28.643 30.574 48.454 0.00 0.00 WT1 +ATOM 4454 OH2 TIP3W1226 47.128 21.203 48.849 0.00 0.00 WT1 +ATOM 4455 H1 TIP3W1226 47.117 22.146 49.011 0.00 0.00 WT1 +ATOM 4456 H2 TIP3W1226 46.950 21.118 47.913 0.00 0.00 WT1 +ATOM 4457 OH2 TIP3W1227 39.270 31.521 21.463 0.00 0.00 WT1 +ATOM 4458 H1 TIP3W1227 38.577 31.582 20.805 0.00 0.00 WT1 +ATOM 4459 H2 TIP3W1227 39.594 32.417 21.554 0.00 0.00 WT1 +ATOM 4460 OH2 TIP3W1228 6.421 10.394 0.767 0.00 0.00 WT1 +ATOM 4461 H1 TIP3W1228 6.800 9.880 1.480 0.00 0.00 WT1 +ATOM 4462 H2 TIP3W1228 5.553 10.642 1.085 0.00 0.00 WT1 +ATOM 4463 OH2 TIP3W1229 59.367 50.367 62.707 0.00 0.00 WT1 +ATOM 4464 H1 TIP3W1229 60.153 50.879 62.897 0.00 0.00 WT1 +ATOM 4465 H2 TIP3W1229 58.738 51.007 62.374 0.00 0.00 WT1 +ATOM 4466 OH2 TIP3W1230 48.454 47.988 27.849 0.00 0.00 WT1 +ATOM 4467 H1 TIP3W1230 47.536 48.160 27.642 0.00 0.00 WT1 +ATOM 4468 H2 TIP3W1230 48.733 47.349 27.193 0.00 0.00 WT1 +ATOM 4469 OH2 TIP3W1231 15.241 51.141 18.737 0.00 0.00 WT1 +ATOM 4470 H1 TIP3W1231 15.682 50.292 18.693 0.00 0.00 WT1 +ATOM 4471 H2 TIP3W1231 14.340 50.931 18.983 0.00 0.00 WT1 +ATOM 4472 OH2 TIP3W1232 28.486 34.742 54.347 0.00 0.00 WT1 +ATOM 4473 H1 TIP3W1232 28.870 34.594 55.211 0.00 0.00 WT1 +ATOM 4474 H2 TIP3W1232 28.112 33.896 54.102 0.00 0.00 WT1 +ATOM 4475 OH2 TIP3W1233 13.481 35.641 57.325 0.00 0.00 WT1 +ATOM 4476 H1 TIP3W1233 13.522 36.594 57.408 0.00 0.00 WT1 +ATOM 4477 H2 TIP3W1233 13.966 35.449 56.522 0.00 0.00 WT1 +ATOM 4478 OH2 TIP3W1234 9.213 29.927 2.608 0.00 0.00 WT1 +ATOM 4479 H1 TIP3W1234 9.523 29.983 1.704 0.00 0.00 WT1 +ATOM 4480 H2 TIP3W1234 9.297 30.818 2.947 0.00 0.00 WT1 +ATOM 4481 OH2 TIP3W1235 23.237 47.617 18.492 0.00 0.00 WT1 +ATOM 4482 H1 TIP3W1235 23.512 48.214 19.187 0.00 0.00 WT1 +ATOM 4483 H2 TIP3W1235 23.319 48.130 17.688 0.00 0.00 WT1 +ATOM 4484 OH2 TIP3W1236 11.965 46.062 7.313 0.00 0.00 WT1 +ATOM 4485 H1 TIP3W1236 11.337 46.762 7.130 0.00 0.00 WT1 +ATOM 4486 H2 TIP3W1236 12.599 46.115 6.598 0.00 0.00 WT1 +ATOM 4487 OH2 TIP3W1237 11.384 49.977 0.737 0.00 0.00 WT1 +ATOM 4488 H1 TIP3W1237 11.142 49.346 1.415 0.00 0.00 WT1 +ATOM 4489 H2 TIP3W1237 12.129 49.575 0.290 0.00 0.00 WT1 +ATOM 4490 OH2 TIP3W1238 26.463 8.851 44.397 0.00 0.00 WT1 +ATOM 4491 H1 TIP3W1238 26.335 8.111 43.803 0.00 0.00 WT1 +ATOM 4492 H2 TIP3W1238 25.661 9.366 44.316 0.00 0.00 WT1 +ATOM 4493 OH2 TIP3W1239 4.332 28.304 47.763 0.00 0.00 WT1 +ATOM 4494 H1 TIP3W1239 4.071 28.050 46.878 0.00 0.00 WT1 +ATOM 4495 H2 TIP3W1239 5.132 28.815 47.641 0.00 0.00 WT1 +ATOM 4496 OH2 TIP3W1240 66.830 62.323 68.335 0.00 0.00 WT1 +ATOM 4497 H1 TIP3W1240 65.890 62.491 68.267 0.00 0.00 WT1 +ATOM 4498 H2 TIP3W1240 67.234 62.994 67.784 0.00 0.00 WT1 +ATOM 4499 OH2 TIP3W1242 1.510 36.496 57.089 0.00 0.00 WT1 +ATOM 4500 H1 TIP3W1242 2.429 36.227 57.084 0.00 0.00 WT1 +ATOM 4501 H2 TIP3W1242 1.154 36.148 56.272 0.00 0.00 WT1 +ATOM 4502 OH2 TIP3W1243 43.767 27.648 20.450 0.00 0.00 WT1 +ATOM 4503 H1 TIP3W1243 43.418 27.925 21.297 0.00 0.00 WT1 +ATOM 4504 H2 TIP3W1243 43.011 27.291 19.984 0.00 0.00 WT1 +ATOM 4505 OH2 TIP3W1244 26.502 53.842 25.715 0.00 0.00 WT1 +ATOM 4506 H1 TIP3W1244 26.087 52.998 25.539 0.00 0.00 WT1 +ATOM 4507 H2 TIP3W1244 26.027 54.191 26.469 0.00 0.00 WT1 +ATOM 4508 OH2 TIP3W1245 14.271 13.835 29.169 0.00 0.00 WT1 +ATOM 4509 H1 TIP3W1245 13.417 14.117 29.497 0.00 0.00 WT1 +ATOM 4510 H2 TIP3W1245 14.488 14.470 28.487 0.00 0.00 WT1 +ATOM 4511 OH2 TIP3W1246 53.557 12.909 8.791 0.00 0.00 WT1 +ATOM 4512 H1 TIP3W1246 53.420 12.038 8.416 0.00 0.00 WT1 +ATOM 4513 H2 TIP3W1246 53.055 12.900 9.606 0.00 0.00 WT1 +ATOM 4514 OH2 TIP3W1247 11.421 30.796 66.213 0.00 0.00 WT1 +ATOM 4515 H1 TIP3W1247 10.933 31.078 66.987 0.00 0.00 WT1 +ATOM 4516 H2 TIP3W1247 10.752 30.674 65.540 0.00 0.00 WT1 +ATOM 4517 OH2 TIP3W1248 13.912 45.865 30.921 0.00 0.00 WT1 +ATOM 4518 H1 TIP3W1248 14.426 46.242 30.207 0.00 0.00 WT1 +ATOM 4519 H2 TIP3W1248 13.747 46.600 31.511 0.00 0.00 WT1 +ATOM 4520 OH2 TIP3W1249 34.561 21.803 22.511 0.00 0.00 WT1 +ATOM 4521 H1 TIP3W1249 34.840 21.112 21.910 0.00 0.00 WT1 +ATOM 4522 H2 TIP3W1249 34.553 22.597 21.976 0.00 0.00 WT1 +ATOM 4523 OH2 TIP3W1250 69.291 20.760 36.250 0.00 0.00 WT1 +ATOM 4524 H1 TIP3W1250 68.393 21.060 36.386 0.00 0.00 WT1 +ATOM 4525 H2 TIP3W1250 69.708 20.855 37.107 0.00 0.00 WT1 +ATOM 4526 OH2 TIP3W1251 0.957 9.982 40.936 0.00 0.00 WT1 +ATOM 4527 H1 TIP3W1251 1.877 9.717 40.935 0.00 0.00 WT1 +ATOM 4528 H2 TIP3W1251 0.494 9.242 40.542 0.00 0.00 WT1 +ATOM 4529 OH2 TIP3W1253 39.443 42.614 61.138 0.00 0.00 WT1 +ATOM 4530 H1 TIP3W1253 40.141 41.970 61.255 0.00 0.00 WT1 +ATOM 4531 H2 TIP3W1253 39.873 43.361 60.721 0.00 0.00 WT1 +ATOM 4532 OH2 TIP3W1254 4.988 56.315 38.491 0.00 0.00 WT1 +ATOM 4533 H1 TIP3W1254 4.605 55.495 38.179 0.00 0.00 WT1 +ATOM 4534 H2 TIP3W1254 5.345 56.100 39.353 0.00 0.00 WT1 +ATOM 4535 OH2 TIP3W1255 23.090 9.331 34.280 0.00 0.00 WT1 +ATOM 4536 H1 TIP3W1255 22.657 10.037 33.800 0.00 0.00 WT1 +ATOM 4537 H2 TIP3W1255 22.391 8.706 34.469 0.00 0.00 WT1 +ATOM 4538 OH2 TIP3W1256 1.655 17.379 51.746 0.00 0.00 WT1 +ATOM 4539 H1 TIP3W1256 2.570 17.661 51.741 0.00 0.00 WT1 +ATOM 4540 H2 TIP3W1256 1.668 16.518 51.329 0.00 0.00 WT1 +ATOM 4541 OH2 TIP3W1257 62.842 45.192 28.575 0.00 0.00 WT1 +ATOM 4542 H1 TIP3W1257 63.720 45.180 28.195 0.00 0.00 WT1 +ATOM 4543 H2 TIP3W1257 62.969 45.529 29.462 0.00 0.00 WT1 +ATOM 4544 OH2 TIP3W1258 71.052 52.224 68.351 0.00 0.00 WT1 +ATOM 4545 H1 TIP3W1258 71.058 51.278 68.205 0.00 0.00 WT1 +ATOM 4546 H2 TIP3W1258 70.260 52.383 68.864 0.00 0.00 WT1 +ATOM 4547 OH2 TIP3W1259 16.791 29.994 17.003 0.00 0.00 WT1 +ATOM 4548 H1 TIP3W1259 17.745 30.068 16.987 0.00 0.00 WT1 +ATOM 4549 H2 TIP3W1259 16.579 29.812 17.919 0.00 0.00 WT1 +ATOM 4550 OH2 TIP3W1260 1.784 60.399 14.328 0.00 0.00 WT1 +ATOM 4551 H1 TIP3W1260 2.510 60.711 14.868 0.00 0.00 WT1 +ATOM 4552 H2 TIP3W1260 1.372 61.196 13.995 0.00 0.00 WT1 +ATOM 4553 OH2 TIP3W1261 24.817 59.790 65.267 0.00 0.00 WT1 +ATOM 4554 H1 TIP3W1261 23.883 59.935 65.115 0.00 0.00 WT1 +ATOM 4555 H2 TIP3W1261 25.255 60.369 64.643 0.00 0.00 WT1 +ATOM 4556 OH2 TIP3W1262 19.668 38.648 58.774 0.00 0.00 WT1 +ATOM 4557 H1 TIP3W1262 19.120 39.334 58.392 0.00 0.00 WT1 +ATOM 4558 H2 TIP3W1262 20.347 38.491 58.119 0.00 0.00 WT1 +ATOM 4559 OH2 TIP3W1263 37.245 30.486 30.302 0.00 0.00 WT1 +ATOM 4560 H1 TIP3W1263 37.723 31.066 29.709 0.00 0.00 WT1 +ATOM 4561 H2 TIP3W1263 37.620 29.620 30.146 0.00 0.00 WT1 +ATOM 4562 OH2 TIP3W1264 68.527 15.295 19.762 0.00 0.00 WT1 +ATOM 4563 H1 TIP3W1264 67.750 15.853 19.799 0.00 0.00 WT1 +ATOM 4564 H2 TIP3W1264 68.560 14.991 18.855 0.00 0.00 WT1 +ATOM 4565 OH2 TIP3W1265 64.805 21.490 38.320 0.00 0.00 WT1 +ATOM 4566 H1 TIP3W1265 63.904 21.223 38.499 0.00 0.00 WT1 +ATOM 4567 H2 TIP3W1265 65.285 20.667 38.225 0.00 0.00 WT1 +ATOM 4568 OH2 TIP3W1266 26.863 50.098 2.399 0.00 0.00 WT1 +ATOM 4569 H1 TIP3W1266 26.060 49.579 2.354 0.00 0.00 WT1 +ATOM 4570 H2 TIP3W1266 26.969 50.451 1.515 0.00 0.00 WT1 +ATOM 4571 OH2 TIP3W1267 15.064 5.307 33.828 0.00 0.00 WT1 +ATOM 4572 H1 TIP3W1267 14.607 6.050 33.434 0.00 0.00 WT1 +ATOM 4573 H2 TIP3W1267 14.421 4.918 34.421 0.00 0.00 WT1 +ATOM 4574 OH2 TIP3W1268 29.934 34.381 1.685 0.00 0.00 WT1 +ATOM 4575 H1 TIP3W1268 29.783 33.666 1.068 0.00 0.00 WT1 +ATOM 4576 H2 TIP3W1268 30.155 35.132 1.133 0.00 0.00 WT1 +ATOM 4577 OH2 TIP3W1269 21.080 14.426 41.109 0.00 0.00 WT1 +ATOM 4578 H1 TIP3W1269 20.985 13.828 41.851 0.00 0.00 WT1 +ATOM 4579 H2 TIP3W1269 20.205 14.470 40.723 0.00 0.00 WT1 +ATOM 4580 OH2 TIP3W1270 18.072 37.666 41.051 0.00 0.00 WT1 +ATOM 4581 H1 TIP3W1270 17.413 37.414 40.405 0.00 0.00 WT1 +ATOM 4582 H2 TIP3W1270 17.894 38.590 41.228 0.00 0.00 WT1 +ATOM 4583 OH2 TIP3W1271 24.354 45.641 63.329 0.00 0.00 WT1 +ATOM 4584 H1 TIP3W1271 23.848 46.263 63.852 0.00 0.00 WT1 +ATOM 4585 H2 TIP3W1271 25.064 46.164 62.956 0.00 0.00 WT1 +ATOM 4586 OH2 TIP3W1272 53.014 63.990 12.054 0.00 0.00 WT1 +ATOM 4587 H1 TIP3W1272 52.445 63.291 12.375 0.00 0.00 WT1 +ATOM 4588 H2 TIP3W1272 53.604 63.557 11.438 0.00 0.00 WT1 +ATOM 4589 OH2 TIP3W1273 63.709 5.419 30.499 0.00 0.00 WT1 +ATOM 4590 H1 TIP3W1273 63.731 5.123 29.588 0.00 0.00 WT1 +ATOM 4591 H2 TIP3W1273 62.920 5.957 30.558 0.00 0.00 WT1 +ATOM 4592 OH2 TIP3W1274 25.280 69.546 16.655 0.00 0.00 WT1 +ATOM 4593 H1 TIP3W1274 24.773 70.183 16.151 0.00 0.00 WT1 +ATOM 4594 H2 TIP3W1274 26.173 69.891 16.648 0.00 0.00 WT1 +ATOM 4595 OH2 TIP3W1275 40.500 49.215 40.381 0.00 0.00 WT1 +ATOM 4596 H1 TIP3W1275 40.030 49.330 41.208 0.00 0.00 WT1 +ATOM 4597 H2 TIP3W1275 41.197 48.592 40.586 0.00 0.00 WT1 +ATOM 4598 OH2 TIP3W1276 67.439 28.070 10.586 0.00 0.00 WT1 +ATOM 4599 H1 TIP3W1276 68.005 28.822 10.761 0.00 0.00 WT1 +ATOM 4600 H2 TIP3W1276 66.907 28.339 9.837 0.00 0.00 WT1 +ATOM 4601 OH2 TIP3W1277 15.267 30.197 45.385 0.00 0.00 WT1 +ATOM 4602 H1 TIP3W1277 15.281 30.499 44.477 0.00 0.00 WT1 +ATOM 4603 H2 TIP3W1277 16.112 29.764 45.507 0.00 0.00 WT1 +ATOM 4604 OH2 TIP3W1278 66.790 48.731 39.300 0.00 0.00 WT1 +ATOM 4605 H1 TIP3W1278 67.051 47.829 39.117 0.00 0.00 WT1 +ATOM 4606 H2 TIP3W1278 66.912 49.190 38.469 0.00 0.00 WT1 +ATOM 4607 OH2 TIP3W1279 64.078 23.965 39.799 0.00 0.00 WT1 +ATOM 4608 H1 TIP3W1279 63.451 24.343 40.416 0.00 0.00 WT1 +ATOM 4609 H2 TIP3W1279 64.582 23.341 40.320 0.00 0.00 WT1 +ATOM 4610 OH2 TIP3W1280 23.000 49.554 34.034 0.00 0.00 WT1 +ATOM 4611 H1 TIP3W1280 22.761 48.727 33.615 0.00 0.00 WT1 +ATOM 4612 H2 TIP3W1280 23.204 50.141 33.306 0.00 0.00 WT1 +ATOM 4613 OH2 TIP3W1281 27.637 12.012 29.074 0.00 0.00 WT1 +ATOM 4614 H1 TIP3W1281 26.923 11.976 29.709 0.00 0.00 WT1 +ATOM 4615 H2 TIP3W1281 27.210 12.223 28.244 0.00 0.00 WT1 +ATOM 4616 OH2 TIP3W1282 21.981 9.301 31.253 0.00 0.00 WT1 +ATOM 4617 H1 TIP3W1282 21.230 9.170 31.832 0.00 0.00 WT1 +ATOM 4618 H2 TIP3W1282 21.607 9.305 30.372 0.00 0.00 WT1 +ATOM 4619 OH2 TIP3W1283 33.020 57.517 7.283 0.00 0.00 WT1 +ATOM 4620 H1 TIP3W1283 32.446 58.138 6.836 0.00 0.00 WT1 +ATOM 4621 H2 TIP3W1283 33.336 57.992 8.052 0.00 0.00 WT1 +ATOM 4622 OH2 TIP3W1284 20.781 37.528 41.639 0.00 0.00 WT1 +ATOM 4623 H1 TIP3W1284 21.022 37.409 40.720 0.00 0.00 WT1 +ATOM 4624 H2 TIP3W1284 19.838 37.692 41.621 0.00 0.00 WT1 +ATOM 4625 OH2 TIP3W1285 56.521 54.164 51.202 0.00 0.00 WT1 +ATOM 4626 H1 TIP3W1285 57.208 54.791 50.975 0.00 0.00 WT1 +ATOM 4627 H2 TIP3W1285 56.987 53.437 51.616 0.00 0.00 WT1 +ATOM 4628 OH2 TIP3W1286 32.530 24.656 32.587 0.00 0.00 WT1 +ATOM 4629 H1 TIP3W1286 32.070 24.375 31.796 0.00 0.00 WT1 +ATOM 4630 H2 TIP3W1286 32.777 23.841 33.024 0.00 0.00 WT1 +ATOM 4631 OH2 TIP3W1287 34.105 11.020 48.485 0.00 0.00 WT1 +ATOM 4632 H1 TIP3W1287 34.315 10.925 47.555 0.00 0.00 WT1 +ATOM 4633 H2 TIP3W1287 33.450 11.717 48.513 0.00 0.00 WT1 +ATOM 4634 OH2 TIP3W1288 54.547 66.846 49.057 0.00 0.00 WT1 +ATOM 4635 H1 TIP3W1288 55.393 66.578 49.415 0.00 0.00 WT1 +ATOM 4636 H2 TIP3W1288 54.698 67.729 48.720 0.00 0.00 WT1 +ATOM 4637 OH2 TIP3W1289 5.565 37.629 59.613 0.00 0.00 WT1 +ATOM 4638 H1 TIP3W1289 5.399 37.007 60.320 0.00 0.00 WT1 +ATOM 4639 H2 TIP3W1289 4.758 38.139 59.547 0.00 0.00 WT1 +ATOM 4640 OH2 TIP3W1290 44.145 24.675 1.769 0.00 0.00 WT1 +ATOM 4641 H1 TIP3W1290 43.414 24.066 1.870 0.00 0.00 WT1 +ATOM 4642 H2 TIP3W1290 43.792 25.389 1.238 0.00 0.00 WT1 +ATOM 4643 OH2 TIP3W1291 29.528 63.530 34.001 0.00 0.00 WT1 +ATOM 4644 H1 TIP3W1291 29.413 63.123 34.860 0.00 0.00 WT1 +ATOM 4645 H2 TIP3W1291 30.460 63.425 33.809 0.00 0.00 WT1 +ATOM 4646 OH2 TIP3W1292 30.850 57.302 46.868 0.00 0.00 WT1 +ATOM 4647 H1 TIP3W1292 31.800 57.285 46.977 0.00 0.00 WT1 +ATOM 4648 H2 TIP3W1292 30.514 56.797 47.608 0.00 0.00 WT1 +ATOM 4649 OH2 TIP3W1293 1.603 2.867 8.429 0.00 0.00 WT1 +ATOM 4650 H1 TIP3W1293 2.014 3.731 8.445 0.00 0.00 WT1 +ATOM 4651 H2 TIP3W1293 1.186 2.815 7.569 0.00 0.00 WT1 +ATOM 4652 OH2 TIP3W1294 8.979 53.192 70.160 0.00 0.00 WT1 +ATOM 4653 H1 TIP3W1294 9.669 53.511 70.741 0.00 0.00 WT1 +ATOM 4654 H2 TIP3W1294 9.419 52.567 69.585 0.00 0.00 WT1 +ATOM 4655 OH2 TIP3W1295 51.310 17.459 34.954 0.00 0.00 WT1 +ATOM 4656 H1 TIP3W1295 52.131 17.824 35.284 0.00 0.00 WT1 +ATOM 4657 H2 TIP3W1295 51.503 16.534 34.801 0.00 0.00 WT1 +ATOM 4658 OH2 TIP3W1296 12.745 23.651 55.556 0.00 0.00 WT1 +ATOM 4659 H1 TIP3W1296 12.432 24.553 55.631 0.00 0.00 WT1 +ATOM 4660 H2 TIP3W1296 13.055 23.431 56.434 0.00 0.00 WT1 +ATOM 4661 OH2 TIP3W1297 31.946 55.983 51.887 0.00 0.00 WT1 +ATOM 4662 H1 TIP3W1297 31.423 55.928 52.686 0.00 0.00 WT1 +ATOM 4663 H2 TIP3W1297 32.694 55.409 52.050 0.00 0.00 WT1 +ATOM 4664 OH2 TIP3W1298 59.917 9.072 7.018 0.00 0.00 WT1 +ATOM 4665 H1 TIP3W1298 59.364 9.038 7.799 0.00 0.00 WT1 +ATOM 4666 H2 TIP3W1298 59.826 9.969 6.698 0.00 0.00 WT1 +ATOM 4667 OH2 TIP3W1299 59.038 8.989 64.788 0.00 0.00 WT1 +ATOM 4668 H1 TIP3W1299 58.134 8.674 64.779 0.00 0.00 WT1 +ATOM 4669 H2 TIP3W1299 58.983 9.865 65.171 0.00 0.00 WT1 +ATOM 4670 OH2 TIP3W1300 23.067 62.671 7.425 0.00 0.00 WT1 +ATOM 4671 H1 TIP3W1300 23.131 62.695 8.380 0.00 0.00 WT1 +ATOM 4672 H2 TIP3W1300 22.255 62.193 7.251 0.00 0.00 WT1 +ATOM 4673 OH2 TIP3W1301 23.209 63.451 12.198 0.00 0.00 WT1 +ATOM 4674 H1 TIP3W1301 24.098 63.181 11.967 0.00 0.00 WT1 +ATOM 4675 H2 TIP3W1301 23.329 64.147 12.844 0.00 0.00 WT1 +ATOM 4676 OH2 TIP3W1302 19.497 20.120 34.708 0.00 0.00 WT1 +ATOM 4677 H1 TIP3W1302 19.707 19.415 35.321 0.00 0.00 WT1 +ATOM 4678 H2 TIP3W1302 19.045 20.774 35.242 0.00 0.00 WT1 +ATOM 4679 OH2 TIP3W1303 40.240 55.815 47.677 0.00 0.00 WT1 +ATOM 4680 H1 TIP3W1303 40.616 55.705 46.804 0.00 0.00 WT1 +ATOM 4681 H2 TIP3W1303 39.570 55.133 47.738 0.00 0.00 WT1 +ATOM 4682 OH2 TIP3W1304 34.114 29.915 5.939 0.00 0.00 WT1 +ATOM 4683 H1 TIP3W1304 33.772 30.125 5.069 0.00 0.00 WT1 +ATOM 4684 H2 TIP3W1304 34.798 30.567 6.091 0.00 0.00 WT1 +ATOM 4685 OH2 TIP3W1305 4.055 23.538 9.924 0.00 0.00 WT1 +ATOM 4686 H1 TIP3W1305 3.099 23.581 9.909 0.00 0.00 WT1 +ATOM 4687 H2 TIP3W1305 4.336 24.452 9.977 0.00 0.00 WT1 +ATOM 4688 OH2 TIP3W1306 32.585 23.512 40.832 0.00 0.00 WT1 +ATOM 4689 H1 TIP3W1306 32.804 22.960 41.582 0.00 0.00 WT1 +ATOM 4690 H2 TIP3W1306 31.640 23.652 40.904 0.00 0.00 WT1 +ATOM 4691 OH2 TIP3W1307 42.445 53.210 67.179 0.00 0.00 WT1 +ATOM 4692 H1 TIP3W1307 42.741 52.337 67.437 0.00 0.00 WT1 +ATOM 4693 H2 TIP3W1307 42.132 53.607 67.992 0.00 0.00 WT1 +ATOM 4694 OH2 TIP3W1308 52.412 60.697 55.363 0.00 0.00 WT1 +ATOM 4695 H1 TIP3W1308 51.618 60.387 54.926 0.00 0.00 WT1 +ATOM 4696 H2 TIP3W1308 53.092 60.081 55.090 0.00 0.00 WT1 +ATOM 4697 OH2 TIP3W1309 1.771 54.200 34.102 0.00 0.00 WT1 +ATOM 4698 H1 TIP3W1309 1.123 54.558 34.709 0.00 0.00 WT1 +ATOM 4699 H2 TIP3W1309 1.871 53.286 34.370 0.00 0.00 WT1 +ATOM 4700 OH2 TIP3W1311 36.182 29.043 3.958 0.00 0.00 WT1 +ATOM 4701 H1 TIP3W1311 35.765 29.692 4.524 0.00 0.00 WT1 +ATOM 4702 H2 TIP3W1311 35.567 28.310 3.940 0.00 0.00 WT1 +ATOM 4703 OH2 TIP3W1312 51.300 9.139 24.308 0.00 0.00 WT1 +ATOM 4704 H1 TIP3W1312 50.404 9.273 24.000 0.00 0.00 WT1 +ATOM 4705 H2 TIP3W1312 51.269 9.358 25.239 0.00 0.00 WT1 +ATOM 4706 OH2 TIP3W1313 61.739 55.251 46.423 0.00 0.00 WT1 +ATOM 4707 H1 TIP3W1313 61.639 55.369 47.368 0.00 0.00 WT1 +ATOM 4708 H2 TIP3W1313 62.685 55.206 46.285 0.00 0.00 WT1 +ATOM 4709 OH2 TIP3W1314 22.930 53.258 39.804 0.00 0.00 WT1 +ATOM 4710 H1 TIP3W1314 22.933 52.769 38.982 0.00 0.00 WT1 +ATOM 4711 H2 TIP3W1314 22.016 53.248 40.087 0.00 0.00 WT1 +ATOM 4712 OH2 TIP3W1315 52.941 47.085 56.172 0.00 0.00 WT1 +ATOM 4713 H1 TIP3W1315 52.369 47.782 55.853 0.00 0.00 WT1 +ATOM 4714 H2 TIP3W1315 53.139 46.562 55.395 0.00 0.00 WT1 +ATOM 4715 OH2 TIP3W1316 10.198 38.039 69.006 0.00 0.00 WT1 +ATOM 4716 H1 TIP3W1316 10.177 38.934 69.344 0.00 0.00 WT1 +ATOM 4717 H2 TIP3W1316 9.511 37.583 69.492 0.00 0.00 WT1 +ATOM 4718 OH2 TIP3W1317 29.119 13.587 55.371 0.00 0.00 WT1 +ATOM 4719 H1 TIP3W1317 29.833 13.500 54.740 0.00 0.00 WT1 +ATOM 4720 H2 TIP3W1317 28.724 14.436 55.172 0.00 0.00 WT1 +ATOM 4721 OH2 TIP3W1319 29.757 27.776 17.532 0.00 0.00 WT1 +ATOM 4722 H1 TIP3W1319 29.892 27.679 18.475 0.00 0.00 WT1 +ATOM 4723 H2 TIP3W1319 30.154 26.993 17.151 0.00 0.00 WT1 +ATOM 4724 OH2 TIP3W1320 26.196 61.043 11.126 0.00 0.00 WT1 +ATOM 4725 H1 TIP3W1320 25.265 60.822 11.124 0.00 0.00 WT1 +ATOM 4726 H2 TIP3W1320 26.644 60.199 11.069 0.00 0.00 WT1 +ATOM 4727 OH2 TIP3W1321 23.164 57.850 60.981 0.00 0.00 WT1 +ATOM 4728 H1 TIP3W1321 23.261 58.641 61.512 0.00 0.00 WT1 +ATOM 4729 H2 TIP3W1321 22.536 57.313 61.464 0.00 0.00 WT1 +ATOM 4730 OH2 TIP3W1322 22.813 56.690 51.307 0.00 0.00 WT1 +ATOM 4731 H1 TIP3W1322 22.369 57.509 51.086 0.00 0.00 WT1 +ATOM 4732 H2 TIP3W1322 23.014 56.771 52.240 0.00 0.00 WT1 +ATOM 4733 OH2 TIP3W1323 2.699 45.231 52.093 0.00 0.00 WT1 +ATOM 4734 H1 TIP3W1323 3.042 44.620 52.745 0.00 0.00 WT1 +ATOM 4735 H2 TIP3W1323 2.456 44.678 51.350 0.00 0.00 WT1 +ATOM 4736 OH2 TIP3W1324 29.365 35.186 35.518 0.00 0.00 WT1 +ATOM 4737 H1 TIP3W1324 29.460 34.264 35.754 0.00 0.00 WT1 +ATOM 4738 H2 TIP3W1324 28.469 35.408 35.774 0.00 0.00 WT1 +ATOM 4739 OH2 TIP3W1325 16.373 31.435 57.784 0.00 0.00 WT1 +ATOM 4740 H1 TIP3W1325 16.914 31.131 57.056 0.00 0.00 WT1 +ATOM 4741 H2 TIP3W1325 16.491 32.385 57.791 0.00 0.00 WT1 +ATOM 4742 OH2 TIP3W1326 31.398 13.713 23.714 0.00 0.00 WT1 +ATOM 4743 H1 TIP3W1326 30.714 14.036 24.301 0.00 0.00 WT1 +ATOM 4744 H2 TIP3W1326 31.995 13.231 24.285 0.00 0.00 WT1 +ATOM 4745 OH2 TIP3W1327 67.712 51.325 53.919 0.00 0.00 WT1 +ATOM 4746 H1 TIP3W1327 67.957 52.249 53.876 0.00 0.00 WT1 +ATOM 4747 H2 TIP3W1327 67.616 51.059 53.005 0.00 0.00 WT1 +ATOM 4748 OH2 TIP3W1328 54.466 58.042 59.075 0.00 0.00 WT1 +ATOM 4749 H1 TIP3W1328 55.106 58.639 59.462 0.00 0.00 WT1 +ATOM 4750 H2 TIP3W1328 53.805 58.616 58.689 0.00 0.00 WT1 +ATOM 4751 OH2 TIP3W1329 33.554 52.194 62.272 0.00 0.00 WT1 +ATOM 4752 H1 TIP3W1329 32.712 52.280 62.719 0.00 0.00 WT1 +ATOM 4753 H2 TIP3W1329 34.089 52.904 62.628 0.00 0.00 WT1 +ATOM 4754 OH2 TIP3W1330 18.021 65.822 29.389 0.00 0.00 WT1 +ATOM 4755 H1 TIP3W1330 18.866 66.270 29.416 0.00 0.00 WT1 +ATOM 4756 H2 TIP3W1330 17.374 66.527 29.417 0.00 0.00 WT1 +ATOM 4757 OH2 TIP3W1332 52.775 32.679 26.517 0.00 0.00 WT1 +ATOM 4758 H1 TIP3W1332 53.469 33.320 26.674 0.00 0.00 WT1 +ATOM 4759 H2 TIP3W1332 52.051 33.193 26.161 0.00 0.00 WT1 +ATOM 4760 OH2 TIP3W1333 66.649 57.379 34.765 0.00 0.00 WT1 +ATOM 4761 H1 TIP3W1333 66.716 56.424 34.787 0.00 0.00 WT1 +ATOM 4762 H2 TIP3W1333 67.551 57.680 34.660 0.00 0.00 WT1 +ATOM 4763 OH2 TIP3W1334 38.023 66.563 33.938 0.00 0.00 WT1 +ATOM 4764 H1 TIP3W1334 37.501 65.762 33.988 0.00 0.00 WT1 +ATOM 4765 H2 TIP3W1334 38.044 66.777 33.005 0.00 0.00 WT1 +ATOM 4766 OH2 TIP3W1335 65.212 63.752 5.897 0.00 0.00 WT1 +ATOM 4767 H1 TIP3W1335 66.157 63.633 5.798 0.00 0.00 WT1 +ATOM 4768 H2 TIP3W1335 64.881 62.878 6.104 0.00 0.00 WT1 +ATOM 4769 OH2 TIP3W1336 6.599 16.542 56.027 0.00 0.00 WT1 +ATOM 4770 H1 TIP3W1336 6.535 15.928 55.295 0.00 0.00 WT1 +ATOM 4771 H2 TIP3W1336 6.938 17.347 55.636 0.00 0.00 WT1 +ATOM 4772 OH2 TIP3W1337 57.984 31.382 4.790 0.00 0.00 WT1 +ATOM 4773 H1 TIP3W1337 58.722 31.988 4.732 0.00 0.00 WT1 +ATOM 4774 H2 TIP3W1337 57.247 31.927 5.066 0.00 0.00 WT1 +ATOM 4775 OH2 TIP3W1338 31.999 17.766 16.695 0.00 0.00 WT1 +ATOM 4776 H1 TIP3W1338 31.663 16.895 16.481 0.00 0.00 WT1 +ATOM 4777 H2 TIP3W1338 32.522 18.015 15.933 0.00 0.00 WT1 +ATOM 4778 OH2 TIP3W1339 61.913 10.084 55.516 0.00 0.00 WT1 +ATOM 4779 H1 TIP3W1339 62.825 10.356 55.621 0.00 0.00 WT1 +ATOM 4780 H2 TIP3W1339 61.470 10.425 56.293 0.00 0.00 WT1 +ATOM 4781 OH2 TIP3W1340 14.846 5.684 63.544 0.00 0.00 WT1 +ATOM 4782 H1 TIP3W1340 14.748 5.148 64.332 0.00 0.00 WT1 +ATOM 4783 H2 TIP3W1340 15.792 5.767 63.426 0.00 0.00 WT1 +ATOM 4784 OH2 TIP3W1342 24.279 30.975 55.562 0.00 0.00 WT1 +ATOM 4785 H1 TIP3W1342 24.336 31.247 54.646 0.00 0.00 WT1 +ATOM 4786 H2 TIP3W1342 23.341 30.978 55.755 0.00 0.00 WT1 +ATOM 4787 OH2 TIP3W1343 4.666 61.347 43.957 0.00 0.00 WT1 +ATOM 4788 H1 TIP3W1343 5.055 60.780 43.291 0.00 0.00 WT1 +ATOM 4789 H2 TIP3W1343 5.348 61.438 44.623 0.00 0.00 WT1 +ATOM 4790 OH2 TIP3W1344 12.365 26.214 36.263 0.00 0.00 WT1 +ATOM 4791 H1 TIP3W1344 12.955 26.146 37.013 0.00 0.00 WT1 +ATOM 4792 H2 TIP3W1344 11.920 27.053 36.383 0.00 0.00 WT1 +ATOM 4793 OH2 TIP3W1345 8.590 18.799 51.518 0.00 0.00 WT1 +ATOM 4794 H1 TIP3W1345 8.296 19.394 50.829 0.00 0.00 WT1 +ATOM 4795 H2 TIP3W1345 8.265 19.191 52.329 0.00 0.00 WT1 +ATOM 4796 OH2 TIP3W1346 18.180 44.398 54.889 0.00 0.00 WT1 +ATOM 4797 H1 TIP3W1346 17.574 45.117 55.066 0.00 0.00 WT1 +ATOM 4798 H2 TIP3W1346 17.781 43.638 55.313 0.00 0.00 WT1 +ATOM 4799 OH2 TIP3W1347 49.605 13.125 8.352 0.00 0.00 WT1 +ATOM 4800 H1 TIP3W1347 48.650 13.100 8.395 0.00 0.00 WT1 +ATOM 4801 H2 TIP3W1347 49.805 13.061 7.418 0.00 0.00 WT1 +ATOM 4802 OH2 TIP3W1348 50.768 19.982 29.348 0.00 0.00 WT1 +ATOM 4803 H1 TIP3W1348 49.999 19.579 28.944 0.00 0.00 WT1 +ATOM 4804 H2 TIP3W1348 51.451 19.914 28.682 0.00 0.00 WT1 +ATOM 4805 OH2 TIP3W1349 4.121 1.680 23.285 0.00 0.00 WT1 +ATOM 4806 H1 TIP3W1349 4.763 0.969 23.291 0.00 0.00 WT1 +ATOM 4807 H2 TIP3W1349 4.454 2.308 23.926 0.00 0.00 WT1 +ATOM 4808 OH2 TIP3W1350 58.167 12.755 52.082 0.00 0.00 WT1 +ATOM 4809 H1 TIP3W1350 57.458 12.688 51.444 0.00 0.00 WT1 +ATOM 4810 H2 TIP3W1350 57.999 12.047 52.704 0.00 0.00 WT1 +ATOM 4811 OH2 TIP3W1351 39.814 22.603 64.714 0.00 0.00 WT1 +ATOM 4812 H1 TIP3W1351 39.305 21.801 64.831 0.00 0.00 WT1 +ATOM 4813 H2 TIP3W1351 39.412 23.232 65.313 0.00 0.00 WT1 +ATOM 4814 OH2 TIP3W1352 28.021 51.560 19.993 0.00 0.00 WT1 +ATOM 4815 H1 TIP3W1352 27.475 52.200 19.537 0.00 0.00 WT1 +ATOM 4816 H2 TIP3W1352 27.544 51.371 20.801 0.00 0.00 WT1 +ATOM 4817 OH2 TIP3W1353 53.509 4.777 43.948 0.00 0.00 WT1 +ATOM 4818 H1 TIP3W1353 53.244 3.858 43.930 0.00 0.00 WT1 +ATOM 4819 H2 TIP3W1353 53.437 5.066 43.038 0.00 0.00 WT1 +ATOM 4820 OH2 TIP3W1354 7.278 36.493 51.894 0.00 0.00 WT1 +ATOM 4821 H1 TIP3W1354 7.178 35.721 52.451 0.00 0.00 WT1 +ATOM 4822 H2 TIP3W1354 7.409 37.216 52.508 0.00 0.00 WT1 +ATOM 4823 OH2 TIP3W1355 9.443 65.562 1.381 0.00 0.00 WT1 +ATOM 4824 H1 TIP3W1355 9.657 64.910 0.713 0.00 0.00 WT1 +ATOM 4825 H2 TIP3W1355 10.048 65.377 2.099 0.00 0.00 WT1 +ATOM 4826 OH2 TIP3W1356 51.372 43.812 55.509 0.00 0.00 WT1 +ATOM 4827 H1 TIP3W1356 52.195 44.141 55.870 0.00 0.00 WT1 +ATOM 4828 H2 TIP3W1356 50.927 44.592 55.177 0.00 0.00 WT1 +ATOM 4829 OH2 TIP3W1357 9.358 31.972 14.621 0.00 0.00 WT1 +ATOM 4830 H1 TIP3W1357 9.677 31.078 14.500 0.00 0.00 WT1 +ATOM 4831 H2 TIP3W1357 9.818 32.483 13.955 0.00 0.00 WT1 +ATOM 4832 OH2 TIP3W1358 66.496 29.936 65.974 0.00 0.00 WT1 +ATOM 4833 H1 TIP3W1358 66.335 29.291 65.285 0.00 0.00 WT1 +ATOM 4834 H2 TIP3W1358 67.313 29.650 66.383 0.00 0.00 WT1 +ATOM 4835 OH2 TIP3W1359 49.828 59.896 6.273 0.00 0.00 WT1 +ATOM 4836 H1 TIP3W1359 50.292 59.841 7.108 0.00 0.00 WT1 +ATOM 4837 H2 TIP3W1359 49.507 59.007 6.118 0.00 0.00 WT1 +ATOM 4838 OH2 TIP3W1360 21.665 20.183 2.513 0.00 0.00 WT1 +ATOM 4839 H1 TIP3W1360 22.228 19.434 2.318 0.00 0.00 WT1 +ATOM 4840 H2 TIP3W1360 20.995 19.832 3.101 0.00 0.00 WT1 +ATOM 4841 OH2 TIP3W1361 16.928 45.557 7.596 0.00 0.00 WT1 +ATOM 4842 H1 TIP3W1361 17.653 45.760 8.187 0.00 0.00 WT1 +ATOM 4843 H2 TIP3W1361 16.195 46.073 7.929 0.00 0.00 WT1 +ATOM 4844 OH2 TIP3W1362 64.369 45.915 38.507 0.00 0.00 WT1 +ATOM 4845 H1 TIP3W1362 63.695 45.366 38.907 0.00 0.00 WT1 +ATOM 4846 H2 TIP3W1362 64.496 45.541 37.635 0.00 0.00 WT1 +ATOM 4847 OH2 TIP3W1363 36.169 15.815 69.510 0.00 0.00 WT1 +ATOM 4848 H1 TIP3W1363 36.285 16.574 68.940 0.00 0.00 WT1 +ATOM 4849 H2 TIP3W1363 35.453 16.062 70.096 0.00 0.00 WT1 +ATOM 4850 OH2 TIP3W1364 61.567 64.516 36.134 0.00 0.00 WT1 +ATOM 4851 H1 TIP3W1364 61.530 65.472 36.108 0.00 0.00 WT1 +ATOM 4852 H2 TIP3W1364 61.193 64.285 36.984 0.00 0.00 WT1 +ATOM 4853 OH2 TIP3W1365 26.927 10.289 11.907 0.00 0.00 WT1 +ATOM 4854 H1 TIP3W1365 27.597 10.110 12.566 0.00 0.00 WT1 +ATOM 4855 H2 TIP3W1365 26.098 10.192 12.376 0.00 0.00 WT1 +ATOM 4856 OH2 TIP3W1366 67.849 31.051 17.184 0.00 0.00 WT1 +ATOM 4857 H1 TIP3W1366 68.151 31.483 17.984 0.00 0.00 WT1 +ATOM 4858 H2 TIP3W1366 67.518 30.204 17.480 0.00 0.00 WT1 +ATOM 4859 OH2 TIP3W1367 10.418 0.807 22.738 0.00 0.00 WT1 +ATOM 4860 H1 TIP3W1367 10.446 0.906 23.689 0.00 0.00 WT1 +ATOM 4861 H2 TIP3W1367 9.485 0.825 22.522 0.00 0.00 WT1 +ATOM 4862 OH2 TIP3W1368 2.994 21.603 48.848 0.00 0.00 WT1 +ATOM 4863 H1 TIP3W1368 2.537 21.505 49.683 0.00 0.00 WT1 +ATOM 4864 H2 TIP3W1368 2.573 20.969 48.267 0.00 0.00 WT1 +ATOM 4865 OH2 TIP3W1369 36.558 10.377 19.083 0.00 0.00 WT1 +ATOM 4866 H1 TIP3W1369 35.885 10.760 18.520 0.00 0.00 WT1 +ATOM 4867 H2 TIP3W1369 36.253 9.485 19.249 0.00 0.00 WT1 +ATOM 4868 OH2 TIP3W1370 25.266 10.396 56.176 0.00 0.00 WT1 +ATOM 4869 H1 TIP3W1370 25.630 11.275 56.276 0.00 0.00 WT1 +ATOM 4870 H2 TIP3W1370 24.491 10.517 55.628 0.00 0.00 WT1 +ATOM 4871 OH2 TIP3W1371 19.966 36.981 32.294 0.00 0.00 WT1 +ATOM 4872 H1 TIP3W1371 20.015 36.899 31.342 0.00 0.00 WT1 +ATOM 4873 H2 TIP3W1371 20.090 37.916 32.461 0.00 0.00 WT1 +ATOM 4874 OH2 TIP3W1372 34.341 37.019 3.389 0.00 0.00 WT1 +ATOM 4875 H1 TIP3W1372 33.701 37.193 2.699 0.00 0.00 WT1 +ATOM 4876 H2 TIP3W1372 34.096 37.614 4.098 0.00 0.00 WT1 +ATOM 4877 OH2 TIP3W1373 44.940 25.468 28.655 0.00 0.00 WT1 +ATOM 4878 H1 TIP3W1373 44.598 25.280 27.781 0.00 0.00 WT1 +ATOM 4879 H2 TIP3W1373 45.014 26.422 28.684 0.00 0.00 WT1 +ATOM 4880 OH2 TIP3W1374 45.305 45.331 10.008 0.00 0.00 WT1 +ATOM 4881 H1 TIP3W1374 45.062 45.810 10.800 0.00 0.00 WT1 +ATOM 4882 H2 TIP3W1374 45.619 44.485 10.326 0.00 0.00 WT1 +ATOM 4883 OH2 TIP3W1375 46.999 21.623 26.107 0.00 0.00 WT1 +ATOM 4884 H1 TIP3W1375 46.996 22.403 25.552 0.00 0.00 WT1 +ATOM 4885 H2 TIP3W1375 47.574 21.852 26.838 0.00 0.00 WT1 +ATOM 4886 OH2 TIP3W1376 33.843 19.371 43.430 0.00 0.00 WT1 +ATOM 4887 H1 TIP3W1376 33.736 20.006 44.138 0.00 0.00 WT1 +ATOM 4888 H2 TIP3W1376 34.788 19.226 43.378 0.00 0.00 WT1 +ATOM 4889 OH2 TIP3W1377 50.320 39.962 69.450 0.00 0.00 WT1 +ATOM 4890 H1 TIP3W1377 50.318 40.853 69.100 0.00 0.00 WT1 +ATOM 4891 H2 TIP3W1377 49.876 40.036 70.295 0.00 0.00 WT1 +ATOM 4892 OH2 TIP3W1378 68.805 41.551 59.706 0.00 0.00 WT1 +ATOM 4893 H1 TIP3W1378 68.984 41.274 60.605 0.00 0.00 WT1 +ATOM 4894 H2 TIP3W1378 69.399 42.287 59.559 0.00 0.00 WT1 +ATOM 4895 OH2 TIP3W1379 7.819 24.214 57.326 0.00 0.00 WT1 +ATOM 4896 H1 TIP3W1379 7.949 23.627 58.071 0.00 0.00 WT1 +ATOM 4897 H2 TIP3W1379 7.657 25.070 57.721 0.00 0.00 WT1 +ATOM 4898 OH2 TIP3W1380 46.593 35.487 61.582 0.00 0.00 WT1 +ATOM 4899 H1 TIP3W1380 47.252 35.910 61.032 0.00 0.00 WT1 +ATOM 4900 H2 TIP3W1380 47.080 35.176 62.345 0.00 0.00 WT1 +ATOM 4901 OH2 TIP3W1381 65.545 60.144 25.413 0.00 0.00 WT1 +ATOM 4902 H1 TIP3W1381 65.675 61.002 25.010 0.00 0.00 WT1 +ATOM 4903 H2 TIP3W1381 65.668 60.297 26.349 0.00 0.00 WT1 +ATOM 4904 OH2 TIP3W1382 31.627 15.120 41.612 0.00 0.00 WT1 +ATOM 4905 H1 TIP3W1382 31.865 16.043 41.527 0.00 0.00 WT1 +ATOM 4906 H2 TIP3W1382 31.040 15.092 42.368 0.00 0.00 WT1 +ATOM 4907 OH2 TIP3W1383 23.973 55.434 9.121 0.00 0.00 WT1 +ATOM 4908 H1 TIP3W1383 24.827 55.003 9.101 0.00 0.00 WT1 +ATOM 4909 H2 TIP3W1383 23.364 54.748 9.394 0.00 0.00 WT1 +ATOM 4910 OH2 TIP3W1384 53.579 61.494 4.502 0.00 0.00 WT1 +ATOM 4911 H1 TIP3W1384 53.530 62.122 5.223 0.00 0.00 WT1 +ATOM 4912 H2 TIP3W1384 52.708 61.515 4.105 0.00 0.00 WT1 +ATOM 4913 OH2 TIP3W1385 10.986 50.321 33.034 0.00 0.00 WT1 +ATOM 4914 H1 TIP3W1385 11.794 50.833 33.067 0.00 0.00 WT1 +ATOM 4915 H2 TIP3W1385 10.929 50.021 32.127 0.00 0.00 WT1 +ATOM 4916 OH2 TIP3W1387 49.685 67.533 47.140 0.00 0.00 WT1 +ATOM 4917 H1 TIP3W1387 49.548 68.029 47.947 0.00 0.00 WT1 +ATOM 4918 H2 TIP3W1387 50.431 66.964 47.332 0.00 0.00 WT1 +ATOM 4919 OH2 TIP3W1388 70.062 53.717 54.822 0.00 0.00 WT1 +ATOM 4920 H1 TIP3W1388 69.971 53.321 53.955 0.00 0.00 WT1 +ATOM 4921 H2 TIP3W1388 70.687 54.430 54.696 0.00 0.00 WT1 +ATOM 4922 OH2 TIP3W1389 54.479 65.992 6.642 0.00 0.00 WT1 +ATOM 4923 H1 TIP3W1389 54.462 66.949 6.657 0.00 0.00 WT1 +ATOM 4924 H2 TIP3W1389 53.990 65.731 7.423 0.00 0.00 WT1 +ATOM 4925 OH2 TIP3W1390 33.868 7.176 38.271 0.00 0.00 WT1 +ATOM 4926 H1 TIP3W1390 32.958 6.887 38.204 0.00 0.00 WT1 +ATOM 4927 H2 TIP3W1390 33.889 8.013 37.805 0.00 0.00 WT1 +ATOM 4928 OH2 TIP3W1391 9.973 11.916 3.979 0.00 0.00 WT1 +ATOM 4929 H1 TIP3W1391 10.473 12.562 3.480 0.00 0.00 WT1 +ATOM 4930 H2 TIP3W1391 10.636 11.348 4.370 0.00 0.00 WT1 +ATOM 4931 OH2 TIP3W1392 66.801 69.308 2.499 0.00 0.00 WT1 +ATOM 4932 H1 TIP3W1392 66.330 69.353 1.666 0.00 0.00 WT1 +ATOM 4933 H2 TIP3W1392 67.401 68.569 2.396 0.00 0.00 WT1 +ATOM 4934 OH2 TIP3W1393 37.834 61.539 66.699 0.00 0.00 WT1 +ATOM 4935 H1 TIP3W1393 38.367 61.422 65.912 0.00 0.00 WT1 +ATOM 4936 H2 TIP3W1393 37.698 62.485 66.759 0.00 0.00 WT1 +ATOM 4937 OH2 TIP3W1394 27.429 1.728 20.889 0.00 0.00 WT1 +ATOM 4938 H1 TIP3W1394 28.276 1.283 20.896 0.00 0.00 WT1 +ATOM 4939 H2 TIP3W1394 27.034 1.479 20.053 0.00 0.00 WT1 +ATOM 4940 OH2 TIP3W1395 64.808 22.139 5.061 0.00 0.00 WT1 +ATOM 4941 H1 TIP3W1395 65.759 22.029 5.071 0.00 0.00 WT1 +ATOM 4942 H2 TIP3W1395 64.465 21.275 5.288 0.00 0.00 WT1 +ATOM 4943 OH2 TIP3W1396 56.676 9.875 62.352 0.00 0.00 WT1 +ATOM 4944 H1 TIP3W1396 57.631 9.944 62.340 0.00 0.00 WT1 +ATOM 4945 H2 TIP3W1396 56.383 10.492 61.681 0.00 0.00 WT1 +ATOM 4946 OH2 TIP3W1397 27.167 70.102 56.962 0.00 0.00 WT1 +ATOM 4947 H1 TIP3W1397 26.709 70.890 56.669 0.00 0.00 WT1 +ATOM 4948 H2 TIP3W1397 26.493 69.580 57.396 0.00 0.00 WT1 +ATOM 4949 OH2 TIP3W1398 26.331 6.759 9.082 0.00 0.00 WT1 +ATOM 4950 H1 TIP3W1398 26.231 6.567 8.149 0.00 0.00 WT1 +ATOM 4951 H2 TIP3W1398 25.553 6.378 9.490 0.00 0.00 WT1 +ATOM 4952 OH2 TIP3W1399 66.484 43.759 20.864 0.00 0.00 WT1 +ATOM 4953 H1 TIP3W1399 66.684 44.632 21.202 0.00 0.00 WT1 +ATOM 4954 H2 TIP3W1399 65.952 43.353 21.549 0.00 0.00 WT1 +ATOM 4955 OH2 TIP3W1400 53.588 13.569 51.334 0.00 0.00 WT1 +ATOM 4956 H1 TIP3W1400 52.645 13.734 51.344 0.00 0.00 WT1 +ATOM 4957 H2 TIP3W1400 53.672 12.642 51.554 0.00 0.00 WT1 +ATOM 4958 OH2 TIP3W1401 54.375 6.223 41.254 0.00 0.00 WT1 +ATOM 4959 H1 TIP3W1401 54.621 5.686 40.501 0.00 0.00 WT1 +ATOM 4960 H2 TIP3W1401 53.427 6.327 41.175 0.00 0.00 WT1 +ATOM 4961 OH2 TIP3W1402 42.994 24.121 46.026 0.00 0.00 WT1 +ATOM 4962 H1 TIP3W1402 43.113 24.461 46.914 0.00 0.00 WT1 +ATOM 4963 H2 TIP3W1402 42.152 24.480 45.743 0.00 0.00 WT1 +ATOM 4964 OH2 TIP3W1403 2.336 51.802 4.654 0.00 0.00 WT1 +ATOM 4965 H1 TIP3W1403 2.463 52.101 3.754 0.00 0.00 WT1 +ATOM 4966 H2 TIP3W1403 2.649 52.527 5.194 0.00 0.00 WT1 +ATOM 4967 OH2 TIP3W1404 53.354 22.682 30.760 0.00 0.00 WT1 +ATOM 4968 H1 TIP3W1404 53.628 22.082 31.454 0.00 0.00 WT1 +ATOM 4969 H2 TIP3W1404 54.164 23.106 30.476 0.00 0.00 WT1 +ATOM 4970 OH2 TIP3W1405 43.883 29.349 62.081 0.00 0.00 WT1 +ATOM 4971 H1 TIP3W1405 43.429 28.611 62.488 0.00 0.00 WT1 +ATOM 4972 H2 TIP3W1405 43.744 30.078 62.686 0.00 0.00 WT1 +ATOM 4973 OH2 TIP3W1406 20.921 25.341 1.286 0.00 0.00 WT1 +ATOM 4974 H1 TIP3W1406 20.711 24.623 1.882 0.00 0.00 WT1 +ATOM 4975 H2 TIP3W1406 21.791 25.126 0.949 0.00 0.00 WT1 +ATOM 4976 OH2 TIP3W1407 60.825 12.063 63.947 0.00 0.00 WT1 +ATOM 4977 H1 TIP3W1407 61.017 11.409 64.619 0.00 0.00 WT1 +ATOM 4978 H2 TIP3W1407 60.539 12.833 64.437 0.00 0.00 WT1 +ATOM 4979 OH2 TIP3W1408 49.326 65.557 23.782 0.00 0.00 WT1 +ATOM 4980 H1 TIP3W1408 49.484 64.641 24.010 0.00 0.00 WT1 +ATOM 4981 H2 TIP3W1408 50.181 65.978 23.874 0.00 0.00 WT1 +ATOM 4982 OH2 TIP3W1409 10.956 16.799 38.241 0.00 0.00 WT1 +ATOM 4983 H1 TIP3W1409 11.098 17.057 37.330 0.00 0.00 WT1 +ATOM 4984 H2 TIP3W1409 11.277 15.899 38.288 0.00 0.00 WT1 +ATOM 4985 OH2 TIP3W1410 38.251 48.878 7.427 0.00 0.00 WT1 +ATOM 4986 H1 TIP3W1410 37.752 48.756 6.619 0.00 0.00 WT1 +ATOM 4987 H2 TIP3W1410 39.148 49.038 7.133 0.00 0.00 WT1 +ATOM 4988 OH2 TIP3W1411 9.478 62.613 51.116 0.00 0.00 WT1 +ATOM 4989 H1 TIP3W1411 9.085 61.971 51.707 0.00 0.00 WT1 +ATOM 4990 H2 TIP3W1411 10.288 62.201 50.818 0.00 0.00 WT1 +ATOM 4991 OH2 TIP3W1412 24.824 22.363 40.524 0.00 0.00 WT1 +ATOM 4992 H1 TIP3W1412 24.183 22.419 41.233 0.00 0.00 WT1 +ATOM 4993 H2 TIP3W1412 24.912 23.263 40.209 0.00 0.00 WT1 +ATOM 4994 OH2 TIP3W1413 12.326 31.458 17.282 0.00 0.00 WT1 +ATOM 4995 H1 TIP3W1413 11.670 32.075 17.606 0.00 0.00 WT1 +ATOM 4996 H2 TIP3W1413 11.876 30.971 16.591 0.00 0.00 WT1 +ATOM 4997 OH2 TIP3W1414 41.264 29.590 29.228 0.00 0.00 WT1 +ATOM 4998 H1 TIP3W1414 41.754 29.751 30.034 0.00 0.00 WT1 +ATOM 4999 H2 TIP3W1414 41.426 28.668 29.028 0.00 0.00 WT1 +ATOM 5000 OH2 TIP3W1415 32.088 62.264 24.226 0.00 0.00 WT1 +ATOM 5001 H1 TIP3W1415 31.947 63.036 23.678 0.00 0.00 WT1 +ATOM 5002 H2 TIP3W1415 31.249 62.127 24.667 0.00 0.00 WT1 +ATOM 5003 OH2 TIP3W1416 48.891 63.781 29.354 0.00 0.00 WT1 +ATOM 5004 H1 TIP3W1416 49.260 63.203 30.021 0.00 0.00 WT1 +ATOM 5005 H2 TIP3W1416 49.329 64.621 29.496 0.00 0.00 WT1 +ATOM 5006 OH2 TIP3W1417 70.520 66.606 7.497 0.00 0.00 WT1 +ATOM 5007 H1 TIP3W1417 70.371 67.119 6.702 0.00 0.00 WT1 +ATOM 5008 H2 TIP3W1417 70.497 65.696 7.203 0.00 0.00 WT1 +ATOM 5009 OH2 TIP3W1418 49.568 53.424 22.440 0.00 0.00 WT1 +ATOM 5010 H1 TIP3W1418 50.013 53.483 21.595 0.00 0.00 WT1 +ATOM 5011 H2 TIP3W1418 48.849 54.054 22.377 0.00 0.00 WT1 +ATOM 5012 OH2 TIP3W1419 23.057 8.591 2.770 0.00 0.00 WT1 +ATOM 5013 H1 TIP3W1419 23.049 7.692 3.097 0.00 0.00 WT1 +ATOM 5014 H2 TIP3W1419 23.041 9.134 3.558 0.00 0.00 WT1 +ATOM 5015 OH2 TIP3W1420 24.666 55.512 66.787 0.00 0.00 WT1 +ATOM 5016 H1 TIP3W1420 25.071 54.937 66.137 0.00 0.00 WT1 +ATOM 5017 H2 TIP3W1420 25.245 56.274 66.827 0.00 0.00 WT1 +ATOM 5018 OH2 TIP3W1421 10.895 70.024 0.484 0.00 0.00 WT1 +ATOM 5019 H1 TIP3W1421 10.587 70.561 1.215 0.00 0.00 WT1 +ATOM 5020 H2 TIP3W1421 11.765 70.367 0.283 0.00 0.00 WT1 +ATOM 5021 OH2 TIP3W1422 23.207 66.107 43.740 0.00 0.00 WT1 +ATOM 5022 H1 TIP3W1422 22.403 66.575 43.962 0.00 0.00 WT1 +ATOM 5023 H2 TIP3W1422 23.534 65.781 44.579 0.00 0.00 WT1 +ATOM 5024 OH2 TIP3W1423 21.569 50.787 11.769 0.00 0.00 WT1 +ATOM 5025 H1 TIP3W1423 21.125 50.018 11.410 0.00 0.00 WT1 +ATOM 5026 H2 TIP3W1423 20.862 51.400 11.971 0.00 0.00 WT1 +ATOM 5027 OH2 TIP3W1424 17.089 4.637 38.868 0.00 0.00 WT1 +ATOM 5028 H1 TIP3W1424 17.011 4.514 39.813 0.00 0.00 WT1 +ATOM 5029 H2 TIP3W1424 17.356 5.551 38.766 0.00 0.00 WT1 +ATOM 5030 OH2 TIP3W1426 6.537 55.404 2.790 0.00 0.00 WT1 +ATOM 5031 H1 TIP3W1426 6.840 56.024 3.453 0.00 0.00 WT1 +ATOM 5032 H2 TIP3W1426 6.771 55.810 1.956 0.00 0.00 WT1 +ATOM 5033 OH2 TIP3W1428 50.129 20.228 15.643 0.00 0.00 WT1 +ATOM 5034 H1 TIP3W1428 50.387 20.729 16.417 0.00 0.00 WT1 +ATOM 5035 H2 TIP3W1428 49.226 20.497 15.473 0.00 0.00 WT1 +ATOM 5036 OH2 TIP3W1429 14.401 51.343 49.324 0.00 0.00 WT1 +ATOM 5037 H1 TIP3W1429 14.836 52.125 49.664 0.00 0.00 WT1 +ATOM 5038 H2 TIP3W1429 13.523 51.372 49.704 0.00 0.00 WT1 +ATOM 5039 OH2 TIP3W1430 32.832 44.531 26.870 0.00 0.00 WT1 +ATOM 5040 H1 TIP3W1430 33.152 44.693 25.983 0.00 0.00 WT1 +ATOM 5041 H2 TIP3W1430 32.011 44.055 26.746 0.00 0.00 WT1 +ATOM 5042 OH2 TIP3W1431 40.796 58.912 40.233 0.00 0.00 WT1 +ATOM 5043 H1 TIP3W1431 41.602 58.626 40.662 0.00 0.00 WT1 +ATOM 5044 H2 TIP3W1431 40.915 59.852 40.101 0.00 0.00 WT1 +ATOM 5045 OH2 TIP3W1432 10.966 58.130 62.551 0.00 0.00 WT1 +ATOM 5046 H1 TIP3W1432 10.606 58.056 63.435 0.00 0.00 WT1 +ATOM 5047 H2 TIP3W1432 11.852 58.469 62.680 0.00 0.00 WT1 +ATOM 5048 OH2 TIP3W1433 18.446 68.659 38.054 0.00 0.00 WT1 +ATOM 5049 H1 TIP3W1433 18.974 69.149 38.685 0.00 0.00 WT1 +ATOM 5050 H2 TIP3W1433 18.046 67.959 38.569 0.00 0.00 WT1 +ATOM 5051 OH2 TIP3W1434 13.690 52.953 13.252 0.00 0.00 WT1 +ATOM 5052 H1 TIP3W1434 13.428 53.686 13.808 0.00 0.00 WT1 +ATOM 5053 H2 TIP3W1434 13.460 52.174 13.759 0.00 0.00 WT1 +ATOM 5054 OH2 TIP3W1435 46.823 49.614 65.033 0.00 0.00 WT1 +ATOM 5055 H1 TIP3W1435 45.903 49.454 64.824 0.00 0.00 WT1 +ATOM 5056 H2 TIP3W1435 47.203 49.933 64.215 0.00 0.00 WT1 +ATOM 5057 OH2 TIP3W1436 65.820 22.668 55.307 0.00 0.00 WT1 +ATOM 5058 H1 TIP3W1436 66.008 22.586 54.372 0.00 0.00 WT1 +ATOM 5059 H2 TIP3W1436 64.988 22.211 55.425 0.00 0.00 WT1 +ATOM 5060 OH2 TIP3W1437 6.768 4.492 46.994 0.00 0.00 WT1 +ATOM 5061 H1 TIP3W1437 6.464 5.134 47.635 0.00 0.00 WT1 +ATOM 5062 H2 TIP3W1437 7.635 4.803 46.736 0.00 0.00 WT1 +ATOM 5063 OH2 TIP3W1438 19.199 65.080 42.112 0.00 0.00 WT1 +ATOM 5064 H1 TIP3W1438 18.741 65.722 42.655 0.00 0.00 WT1 +ATOM 5065 H2 TIP3W1438 19.933 65.565 41.736 0.00 0.00 WT1 +ATOM 5066 OH2 TIP3W1439 39.618 27.384 13.089 0.00 0.00 WT1 +ATOM 5067 H1 TIP3W1439 39.261 27.051 12.265 0.00 0.00 WT1 +ATOM 5068 H2 TIP3W1439 40.166 26.671 13.418 0.00 0.00 WT1 +ATOM 5069 OH2 TIP3W1440 68.377 2.196 21.642 0.00 0.00 WT1 +ATOM 5070 H1 TIP3W1440 69.272 2.503 21.791 0.00 0.00 WT1 +ATOM 5071 H2 TIP3W1440 68.101 1.844 22.489 0.00 0.00 WT1 +ATOM 5072 OH2 TIP3W1441 15.072 46.777 11.407 0.00 0.00 WT1 +ATOM 5073 H1 TIP3W1441 14.495 46.785 12.171 0.00 0.00 WT1 +ATOM 5074 H2 TIP3W1441 15.776 47.385 11.633 0.00 0.00 WT1 +ATOM 5075 OH2 TIP3W1442 21.894 4.680 38.302 0.00 0.00 WT1 +ATOM 5076 H1 TIP3W1442 21.188 4.205 37.864 0.00 0.00 WT1 +ATOM 5077 H2 TIP3W1442 22.677 4.471 37.793 0.00 0.00 WT1 +ATOM 5078 OH2 TIP3W1443 36.744 51.836 1.527 0.00 0.00 WT1 +ATOM 5079 H1 TIP3W1443 36.050 51.264 1.853 0.00 0.00 WT1 +ATOM 5080 H2 TIP3W1443 37.237 52.086 2.309 0.00 0.00 WT1 +ATOM 5081 OH2 TIP3W1444 15.745 68.807 27.822 0.00 0.00 WT1 +ATOM 5082 H1 TIP3W1444 15.483 68.633 26.918 0.00 0.00 WT1 +ATOM 5083 H2 TIP3W1444 16.466 69.431 27.747 0.00 0.00 WT1 +ATOM 5084 OH2 TIP3W1445 45.411 54.141 9.077 0.00 0.00 WT1 +ATOM 5085 H1 TIP3W1445 44.730 54.797 9.224 0.00 0.00 WT1 +ATOM 5086 H2 TIP3W1445 46.231 54.603 9.253 0.00 0.00 WT1 +ATOM 5087 OH2 TIP3W1446 13.257 68.039 25.459 0.00 0.00 WT1 +ATOM 5088 H1 TIP3W1446 13.566 68.893 25.154 0.00 0.00 WT1 +ATOM 5089 H2 TIP3W1446 13.580 67.420 24.804 0.00 0.00 WT1 +ATOM 5090 OH2 TIP3W1447 13.013 1.530 45.410 0.00 0.00 WT1 +ATOM 5091 H1 TIP3W1447 12.739 2.058 44.660 0.00 0.00 WT1 +ATOM 5092 H2 TIP3W1447 13.408 2.158 46.014 0.00 0.00 WT1 +ATOM 5093 OH2 TIP3W1448 22.792 3.048 32.100 0.00 0.00 WT1 +ATOM 5094 H1 TIP3W1448 23.073 2.164 31.863 0.00 0.00 WT1 +ATOM 5095 H2 TIP3W1448 23.398 3.625 31.635 0.00 0.00 WT1 +ATOM 5096 OH2 TIP3W1449 19.966 55.142 59.924 0.00 0.00 WT1 +ATOM 5097 H1 TIP3W1449 19.464 54.407 59.574 0.00 0.00 WT1 +ATOM 5098 H2 TIP3W1449 20.245 55.632 59.151 0.00 0.00 WT1 +ATOM 5099 OH2 TIP3W1450 67.605 29.092 35.607 0.00 0.00 WT1 +ATOM 5100 H1 TIP3W1450 67.512 29.545 36.446 0.00 0.00 WT1 +ATOM 5101 H2 TIP3W1450 68.548 28.962 35.508 0.00 0.00 WT1 +ATOM 5102 OH2 TIP3W1451 1.470 57.531 10.210 0.00 0.00 WT1 +ATOM 5103 H1 TIP3W1451 1.273 57.802 11.106 0.00 0.00 WT1 +ATOM 5104 H2 TIP3W1451 2.074 58.199 9.884 0.00 0.00 WT1 +ATOM 5105 OH2 TIP3W1453 5.648 38.092 44.033 0.00 0.00 WT1 +ATOM 5106 H1 TIP3W1453 5.592 38.359 43.116 0.00 0.00 WT1 +ATOM 5107 H2 TIP3W1453 5.910 38.886 44.499 0.00 0.00 WT1 +ATOM 5108 OH2 TIP3W1454 54.092 65.491 30.735 0.00 0.00 WT1 +ATOM 5109 H1 TIP3W1454 54.740 65.675 31.416 0.00 0.00 WT1 +ATOM 5110 H2 TIP3W1454 53.914 66.344 30.338 0.00 0.00 WT1 +ATOM 5111 OH2 TIP3W1455 29.669 23.903 5.102 0.00 0.00 WT1 +ATOM 5112 H1 TIP3W1455 30.446 23.830 4.548 0.00 0.00 WT1 +ATOM 5113 H2 TIP3W1455 29.342 24.789 4.942 0.00 0.00 WT1 +ATOM 5114 OH2 TIP3W1456 64.282 39.772 58.725 0.00 0.00 WT1 +ATOM 5115 H1 TIP3W1456 64.936 40.221 59.261 0.00 0.00 WT1 +ATOM 5116 H2 TIP3W1456 63.699 39.353 59.358 0.00 0.00 WT1 +ATOM 5117 OH2 TIP3W1457 24.569 9.753 13.317 0.00 0.00 WT1 +ATOM 5118 H1 TIP3W1457 23.848 10.382 13.344 0.00 0.00 WT1 +ATOM 5119 H2 TIP3W1457 24.533 9.310 14.165 0.00 0.00 WT1 +ATOM 5120 OH2 TIP3W1458 29.332 35.540 18.867 0.00 0.00 WT1 +ATOM 5121 H1 TIP3W1458 29.540 35.816 17.974 0.00 0.00 WT1 +ATOM 5122 H2 TIP3W1458 28.839 34.726 18.757 0.00 0.00 WT1 +ATOM 5123 OH2 TIP3W1459 29.927 47.619 28.864 0.00 0.00 WT1 +ATOM 5124 H1 TIP3W1459 29.998 48.329 29.502 0.00 0.00 WT1 +ATOM 5125 H2 TIP3W1459 30.814 47.263 28.802 0.00 0.00 WT1 +ATOM 5126 OH2 TIP3W1460 11.574 15.462 30.173 0.00 0.00 WT1 +ATOM 5127 H1 TIP3W1460 11.190 16.147 29.625 0.00 0.00 WT1 +ATOM 5128 H2 TIP3W1460 12.414 15.824 30.455 0.00 0.00 WT1 +ATOM 5129 OH2 TIP3W1461 7.661 30.796 58.470 0.00 0.00 WT1 +ATOM 5130 H1 TIP3W1461 7.684 31.600 57.950 0.00 0.00 WT1 +ATOM 5131 H2 TIP3W1461 8.499 30.370 58.289 0.00 0.00 WT1 +ATOM 5132 OH2 TIP3W1462 45.116 18.287 47.831 0.00 0.00 WT1 +ATOM 5133 H1 TIP3W1462 45.549 18.889 47.225 0.00 0.00 WT1 +ATOM 5134 H2 TIP3W1462 44.918 18.822 48.599 0.00 0.00 WT1 +ATOM 5135 OH2 TIP3W1463 35.719 61.251 56.605 0.00 0.00 WT1 +ATOM 5136 H1 TIP3W1463 36.388 61.070 57.266 0.00 0.00 WT1 +ATOM 5137 H2 TIP3W1463 35.672 60.449 56.086 0.00 0.00 WT1 +ATOM 5138 OH2 TIP3W1464 2.853 16.542 58.477 0.00 0.00 WT1 +ATOM 5139 H1 TIP3W1464 3.382 16.505 59.274 0.00 0.00 WT1 +ATOM 5140 H2 TIP3W1464 3.226 17.266 57.974 0.00 0.00 WT1 +ATOM 5141 OH2 TIP3W1465 3.432 59.853 46.280 0.00 0.00 WT1 +ATOM 5142 H1 TIP3W1465 2.845 59.110 46.138 0.00 0.00 WT1 +ATOM 5143 H2 TIP3W1465 4.130 59.733 45.635 0.00 0.00 WT1 +ATOM 5144 OH2 TIP3W1466 17.250 5.390 45.005 0.00 0.00 WT1 +ATOM 5145 H1 TIP3W1466 17.956 5.632 44.406 0.00 0.00 WT1 +ATOM 5146 H2 TIP3W1466 17.680 5.289 45.854 0.00 0.00 WT1 +ATOM 5147 OH2 TIP3W1467 69.328 9.214 19.293 0.00 0.00 WT1 +ATOM 5148 H1 TIP3W1467 69.504 9.140 20.231 0.00 0.00 WT1 +ATOM 5149 H2 TIP3W1467 68.458 9.608 19.242 0.00 0.00 WT1 +ATOM 5150 OH2 TIP3W1468 8.130 9.310 33.063 0.00 0.00 WT1 +ATOM 5151 H1 TIP3W1468 8.326 9.970 32.397 0.00 0.00 WT1 +ATOM 5152 H2 TIP3W1468 8.130 9.795 33.888 0.00 0.00 WT1 +ATOM 5153 OH2 TIP3W1469 4.435 55.363 21.978 0.00 0.00 WT1 +ATOM 5154 H1 TIP3W1469 5.246 55.059 21.571 0.00 0.00 WT1 +ATOM 5155 H2 TIP3W1469 4.597 55.289 22.919 0.00 0.00 WT1 +ATOM 5156 OH2 TIP3W1470 59.976 31.250 2.184 0.00 0.00 WT1 +ATOM 5157 H1 TIP3W1470 59.327 31.790 2.636 0.00 0.00 WT1 +ATOM 5158 H2 TIP3W1470 59.574 30.382 2.136 0.00 0.00 WT1 +ATOM 5159 OH2 TIP3W1471 14.776 54.217 53.771 0.00 0.00 WT1 +ATOM 5160 H1 TIP3W1471 15.725 54.318 53.704 0.00 0.00 WT1 +ATOM 5161 H2 TIP3W1471 14.610 54.123 54.709 0.00 0.00 WT1 +ATOM 5162 OH2 TIP3W1472 34.827 8.384 52.138 0.00 0.00 WT1 +ATOM 5163 H1 TIP3W1472 35.019 7.645 51.561 0.00 0.00 WT1 +ATOM 5164 H2 TIP3W1472 34.213 8.032 52.782 0.00 0.00 WT1 +ATOM 5165 OH2 TIP3W1473 22.282 37.747 60.286 0.00 0.00 WT1 +ATOM 5166 H1 TIP3W1473 21.930 38.608 60.515 0.00 0.00 WT1 +ATOM 5167 H2 TIP3W1473 22.923 37.560 60.971 0.00 0.00 WT1 +ATOM 5168 OH2 TIP3W1474 11.564 66.264 69.703 0.00 0.00 WT1 +ATOM 5169 H1 TIP3W1474 12.272 65.619 69.711 0.00 0.00 WT1 +ATOM 5170 H2 TIP3W1474 11.032 66.045 70.468 0.00 0.00 WT1 +ATOM 5171 OH2 TIP3W1475 67.591 13.610 26.987 0.00 0.00 WT1 +ATOM 5172 H1 TIP3W1475 67.795 12.695 26.792 0.00 0.00 WT1 +ATOM 5173 H2 TIP3W1475 67.558 14.036 26.130 0.00 0.00 WT1 +ATOM 5174 OH2 TIP3W1476 54.858 6.351 45.938 0.00 0.00 WT1 +ATOM 5175 H1 TIP3W1476 54.091 6.803 46.289 0.00 0.00 WT1 +ATOM 5176 H2 TIP3W1476 54.499 5.708 45.327 0.00 0.00 WT1 +ATOM 5177 OH2 TIP3W1477 60.667 58.591 2.790 0.00 0.00 WT1 +ATOM 5178 H1 TIP3W1477 61.368 58.080 2.385 0.00 0.00 WT1 +ATOM 5179 H2 TIP3W1477 60.081 57.936 3.168 0.00 0.00 WT1 +ATOM 5180 OH2 TIP3W1478 47.898 19.038 26.549 0.00 0.00 WT1 +ATOM 5181 H1 TIP3W1478 47.673 19.966 26.482 0.00 0.00 WT1 +ATOM 5182 H2 TIP3W1478 48.671 19.020 27.114 0.00 0.00 WT1 +ATOM 5183 OH2 TIP3W1479 1.088 61.613 30.888 0.00 0.00 WT1 +ATOM 5184 H1 TIP3W1479 0.416 61.401 31.535 0.00 0.00 WT1 +ATOM 5185 H2 TIP3W1479 0.890 61.049 30.141 0.00 0.00 WT1 +ATOM 5186 OH2 TIP3W1480 5.351 10.860 15.351 0.00 0.00 WT1 +ATOM 5187 H1 TIP3W1480 4.959 11.100 16.190 0.00 0.00 WT1 +ATOM 5188 H2 TIP3W1480 4.639 10.953 14.718 0.00 0.00 WT1 +ATOM 5189 OH2 TIP3W1481 37.021 13.216 39.247 0.00 0.00 WT1 +ATOM 5190 H1 TIP3W1481 36.325 13.444 38.630 0.00 0.00 WT1 +ATOM 5191 H2 TIP3W1481 36.577 13.137 40.091 0.00 0.00 WT1 +ATOM 5192 OH2 TIP3W1482 20.889 62.830 36.205 0.00 0.00 WT1 +ATOM 5193 H1 TIP3W1482 21.684 63.304 36.449 0.00 0.00 WT1 +ATOM 5194 H2 TIP3W1482 21.033 62.573 35.294 0.00 0.00 WT1 +ATOM 5195 OH2 TIP3W1483 31.868 58.227 44.121 0.00 0.00 WT1 +ATOM 5196 H1 TIP3W1483 32.766 57.967 43.917 0.00 0.00 WT1 +ATOM 5197 H2 TIP3W1483 31.492 57.464 44.561 0.00 0.00 WT1 +ATOM 5198 OH2 TIP3W1484 58.489 17.749 9.152 0.00 0.00 WT1 +ATOM 5199 H1 TIP3W1484 59.364 17.542 9.481 0.00 0.00 WT1 +ATOM 5200 H2 TIP3W1484 57.942 17.023 9.452 0.00 0.00 WT1 +ATOM 5201 OH2 TIP3W1485 8.715 55.360 6.864 0.00 0.00 WT1 +ATOM 5202 H1 TIP3W1485 8.726 56.264 7.178 0.00 0.00 WT1 +ATOM 5203 H2 TIP3W1485 7.975 55.325 6.258 0.00 0.00 WT1 +ATOM 5204 OH2 TIP3W1486 29.006 11.568 3.058 0.00 0.00 WT1 +ATOM 5205 H1 TIP3W1486 29.868 11.665 2.653 0.00 0.00 WT1 +ATOM 5206 H2 TIP3W1486 29.157 11.743 3.987 0.00 0.00 WT1 +ATOM 5207 OH2 TIP3W1487 54.387 22.597 36.367 0.00 0.00 WT1 +ATOM 5208 H1 TIP3W1487 53.790 21.856 36.262 0.00 0.00 WT1 +ATOM 5209 H2 TIP3W1487 53.929 23.332 35.960 0.00 0.00 WT1 +ATOM 5210 OH2 TIP3W1488 25.671 57.636 69.325 0.00 0.00 WT1 +ATOM 5211 H1 TIP3W1488 26.536 57.518 68.933 0.00 0.00 WT1 +ATOM 5212 H2 TIP3W1488 25.147 58.043 68.634 0.00 0.00 WT1 +ATOM 5213 OH2 TIP3W1489 9.111 14.649 15.116 0.00 0.00 WT1 +ATOM 5214 H1 TIP3W1489 9.728 13.992 15.439 0.00 0.00 WT1 +ATOM 5215 H2 TIP3W1489 9.215 14.630 14.165 0.00 0.00 WT1 +ATOM 5216 OH2 TIP3W1490 45.042 13.565 53.191 0.00 0.00 WT1 +ATOM 5217 H1 TIP3W1490 44.478 12.792 53.147 0.00 0.00 WT1 +ATOM 5218 H2 TIP3W1490 45.869 13.281 52.801 0.00 0.00 WT1 +ATOM 5219 OH2 TIP3W1491 56.286 5.783 10.156 0.00 0.00 WT1 +ATOM 5220 H1 TIP3W1491 55.924 5.555 9.300 0.00 0.00 WT1 +ATOM 5221 H2 TIP3W1491 56.136 6.725 10.236 0.00 0.00 WT1 +ATOM 5222 OH2 TIP3W1492 2.241 21.237 25.152 0.00 0.00 WT1 +ATOM 5223 H1 TIP3W1492 1.610 21.753 24.649 0.00 0.00 WT1 +ATOM 5224 H2 TIP3W1492 1.838 21.140 26.015 0.00 0.00 WT1 +ATOM 5225 OH2 TIP3W1493 66.866 2.515 19.425 0.00 0.00 WT1 +ATOM 5226 H1 TIP3W1493 65.919 2.649 19.400 0.00 0.00 WT1 +ATOM 5227 H2 TIP3W1493 67.092 2.572 20.353 0.00 0.00 WT1 +ATOM 5228 OH2 TIP3W1494 30.680 53.564 24.284 0.00 0.00 WT1 +ATOM 5229 H1 TIP3W1494 30.082 54.133 24.768 0.00 0.00 WT1 +ATOM 5230 H2 TIP3W1494 30.820 54.015 23.451 0.00 0.00 WT1 +ATOM 5231 OH2 TIP3W1495 33.957 11.645 63.726 0.00 0.00 WT1 +ATOM 5232 H1 TIP3W1495 33.473 11.959 62.963 0.00 0.00 WT1 +ATOM 5233 H2 TIP3W1495 34.870 11.622 63.439 0.00 0.00 WT1 +ATOM 5234 OH2 TIP3W1496 7.134 17.922 13.433 0.00 0.00 WT1 +ATOM 5235 H1 TIP3W1496 7.070 18.176 12.513 0.00 0.00 WT1 +ATOM 5236 H2 TIP3W1496 6.228 17.773 13.704 0.00 0.00 WT1 +ATOM 5237 OH2 TIP3W1497 56.634 42.438 45.609 0.00 0.00 WT1 +ATOM 5238 H1 TIP3W1497 57.019 41.804 46.213 0.00 0.00 WT1 +ATOM 5239 H2 TIP3W1497 57.351 42.677 45.022 0.00 0.00 WT1 +ATOM 5240 OH2 TIP3W1498 22.586 57.347 13.238 0.00 0.00 WT1 +ATOM 5241 H1 TIP3W1498 22.463 58.287 13.368 0.00 0.00 WT1 +ATOM 5242 H2 TIP3W1498 23.194 57.284 12.501 0.00 0.00 WT1 +ATOM 5243 OH2 TIP3W1499 4.909 56.588 18.637 0.00 0.00 WT1 +ATOM 5244 H1 TIP3W1499 4.140 56.381 19.167 0.00 0.00 WT1 +ATOM 5245 H2 TIP3W1499 4.553 56.836 17.784 0.00 0.00 WT1 +ATOM 5246 OH2 TIP3W1500 64.475 60.886 10.394 0.00 0.00 WT1 +ATOM 5247 H1 TIP3W1500 64.312 60.107 9.861 0.00 0.00 WT1 +ATOM 5248 H2 TIP3W1500 64.630 61.584 9.758 0.00 0.00 WT1 +ATOM 5249 OH2 TIP3W1501 9.503 7.236 64.347 0.00 0.00 WT1 +ATOM 5250 H1 TIP3W1501 10.318 6.736 64.382 0.00 0.00 WT1 +ATOM 5251 H2 TIP3W1501 8.841 6.598 64.079 0.00 0.00 WT1 +ATOM 5252 OH2 TIP3W1502 29.067 66.532 4.020 0.00 0.00 WT1 +ATOM 5253 H1 TIP3W1502 28.469 65.963 4.503 0.00 0.00 WT1 +ATOM 5254 H2 TIP3W1502 29.010 66.226 3.114 0.00 0.00 WT1 +ATOM 5255 OH2 TIP3W1503 1.167 34.931 64.568 0.00 0.00 WT1 +ATOM 5256 H1 TIP3W1503 1.662 34.276 65.062 0.00 0.00 WT1 +ATOM 5257 H2 TIP3W1503 1.602 35.760 64.767 0.00 0.00 WT1 +ATOM 5258 OH2 TIP3W1504 32.990 47.688 62.771 0.00 0.00 WT1 +ATOM 5259 H1 TIP3W1504 33.377 47.101 62.122 0.00 0.00 WT1 +ATOM 5260 H2 TIP3W1504 33.458 47.492 63.582 0.00 0.00 WT1 +ATOM 5261 OH2 TIP3W1505 65.068 22.134 41.615 0.00 0.00 WT1 +ATOM 5262 H1 TIP3W1505 65.610 22.533 42.295 0.00 0.00 WT1 +ATOM 5263 H2 TIP3W1505 64.357 21.709 42.094 0.00 0.00 WT1 +ATOM 5264 OH2 TIP3W1506 34.607 13.521 52.889 0.00 0.00 WT1 +ATOM 5265 H1 TIP3W1506 35.342 13.569 53.500 0.00 0.00 WT1 +ATOM 5266 H2 TIP3W1506 34.749 12.706 52.407 0.00 0.00 WT1 +ATOM 5267 OH2 TIP3W1507 16.899 2.000 22.634 0.00 0.00 WT1 +ATOM 5268 H1 TIP3W1507 17.622 2.567 22.901 0.00 0.00 WT1 +ATOM 5269 H2 TIP3W1507 16.685 2.285 21.745 0.00 0.00 WT1 +ATOM 5270 OH2 TIP3W1508 37.796 0.960 37.007 0.00 0.00 WT1 +ATOM 5271 H1 TIP3W1508 37.163 1.678 37.000 0.00 0.00 WT1 +ATOM 5272 H2 TIP3W1508 38.542 1.292 36.506 0.00 0.00 WT1 +ATOM 5273 OH2 TIP3W1509 56.343 40.795 26.225 0.00 0.00 WT1 +ATOM 5274 H1 TIP3W1509 56.167 39.854 26.242 0.00 0.00 WT1 +ATOM 5275 H2 TIP3W1509 56.308 41.029 25.298 0.00 0.00 WT1 +ATOM 5276 OH2 TIP3W1510 50.259 52.372 18.546 0.00 0.00 WT1 +ATOM 5277 H1 TIP3W1510 50.460 52.423 17.612 0.00 0.00 WT1 +ATOM 5278 H2 TIP3W1510 50.092 51.443 18.705 0.00 0.00 WT1 +ATOM 5279 OH2 TIP3W1511 53.278 7.503 64.437 0.00 0.00 WT1 +ATOM 5280 H1 TIP3W1511 53.723 6.727 64.098 0.00 0.00 WT1 +ATOM 5281 H2 TIP3W1511 52.599 7.157 65.017 0.00 0.00 WT1 +ATOM 5282 OH2 TIP3W1512 7.603 42.619 8.904 0.00 0.00 WT1 +ATOM 5283 H1 TIP3W1512 8.088 43.416 8.690 0.00 0.00 WT1 +ATOM 5284 H2 TIP3W1512 6.727 42.769 8.549 0.00 0.00 WT1 +ATOM 5285 OH2 TIP3W1513 24.366 19.355 62.899 0.00 0.00 WT1 +ATOM 5286 H1 TIP3W1513 24.414 18.459 62.567 0.00 0.00 WT1 +ATOM 5287 H2 TIP3W1513 23.484 19.429 63.263 0.00 0.00 WT1 +ATOM 5288 OH2 TIP3W1514 8.000 60.492 52.258 0.00 0.00 WT1 +ATOM 5289 H1 TIP3W1514 8.056 59.891 53.001 0.00 0.00 WT1 +ATOM 5290 H2 TIP3W1514 7.064 60.554 52.069 0.00 0.00 WT1 +ATOM 5291 OH2 TIP3W1515 14.768 53.324 47.023 0.00 0.00 WT1 +ATOM 5292 H1 TIP3W1515 15.221 53.192 46.190 0.00 0.00 WT1 +ATOM 5293 H2 TIP3W1515 15.454 53.236 47.685 0.00 0.00 WT1 +ATOM 5294 OH2 TIP3W1516 55.600 2.026 50.788 0.00 0.00 WT1 +ATOM 5295 H1 TIP3W1516 55.511 1.226 51.305 0.00 0.00 WT1 +ATOM 5296 H2 TIP3W1516 55.832 2.700 51.426 0.00 0.00 WT1 +ATOM 5297 OH2 TIP3W1517 31.994 4.626 60.882 0.00 0.00 WT1 +ATOM 5298 H1 TIP3W1517 31.101 4.968 60.844 0.00 0.00 WT1 +ATOM 5299 H2 TIP3W1517 31.985 4.015 61.619 0.00 0.00 WT1 +ATOM 5300 OH2 TIP3W1518 60.623 44.515 11.464 0.00 0.00 WT1 +ATOM 5301 H1 TIP3W1518 60.755 44.293 10.542 0.00 0.00 WT1 +ATOM 5302 H2 TIP3W1518 60.754 45.462 11.504 0.00 0.00 WT1 +ATOM 5303 OH2 TIP3W1519 43.291 47.749 24.899 0.00 0.00 WT1 +ATOM 5304 H1 TIP3W1519 43.340 48.368 24.170 0.00 0.00 WT1 +ATOM 5305 H2 TIP3W1519 43.295 46.887 24.483 0.00 0.00 WT1 +ATOM 5306 OH2 TIP3W1520 19.528 24.814 6.166 0.00 0.00 WT1 +ATOM 5307 H1 TIP3W1520 19.937 24.529 6.983 0.00 0.00 WT1 +ATOM 5308 H2 TIP3W1520 19.300 24.001 5.715 0.00 0.00 WT1 +ATOM 5309 OH2 TIP3W1521 26.019 64.270 21.248 0.00 0.00 WT1 +ATOM 5310 H1 TIP3W1521 26.430 64.566 20.436 0.00 0.00 WT1 +ATOM 5311 H2 TIP3W1521 25.803 65.077 21.715 0.00 0.00 WT1 +ATOM 5312 OH2 TIP3W1522 19.156 16.291 65.661 0.00 0.00 WT1 +ATOM 5313 H1 TIP3W1522 19.808 16.725 66.211 0.00 0.00 WT1 +ATOM 5314 H2 TIP3W1522 19.007 15.446 66.086 0.00 0.00 WT1 +ATOM 5315 OH2 TIP3W1523 29.634 51.937 69.641 0.00 0.00 WT1 +ATOM 5316 H1 TIP3W1523 29.115 52.479 70.234 0.00 0.00 WT1 +ATOM 5317 H2 TIP3W1523 30.528 52.269 69.732 0.00 0.00 WT1 +ATOM 5318 OH2 TIP3W1524 48.508 10.740 1.548 0.00 0.00 WT1 +ATOM 5319 H1 TIP3W1524 48.675 10.435 2.440 0.00 0.00 WT1 +ATOM 5320 H2 TIP3W1524 48.285 9.947 1.061 0.00 0.00 WT1 +ATOM 5321 OH2 TIP3W1525 59.868 11.775 48.426 0.00 0.00 WT1 +ATOM 5322 H1 TIP3W1525 59.484 12.633 48.606 0.00 0.00 WT1 +ATOM 5323 H2 TIP3W1525 59.294 11.156 48.878 0.00 0.00 WT1 +ATOM 5324 OH2 TIP3W1526 11.320 30.239 15.179 0.00 0.00 WT1 +ATOM 5325 H1 TIP3W1526 11.447 29.319 15.411 0.00 0.00 WT1 +ATOM 5326 H2 TIP3W1526 11.726 30.328 14.317 0.00 0.00 WT1 +ATOM 5327 OH2 TIP3W1527 28.416 6.462 48.588 0.00 0.00 WT1 +ATOM 5328 H1 TIP3W1527 28.109 6.551 49.490 0.00 0.00 WT1 +ATOM 5329 H2 TIP3W1527 27.626 6.550 48.056 0.00 0.00 WT1 +ATOM 5330 OH2 TIP3W1528 68.567 63.600 0.678 0.00 0.00 WT1 +ATOM 5331 H1 TIP3W1528 68.143 62.742 0.696 0.00 0.00 WT1 +ATOM 5332 H2 TIP3W1528 68.911 63.678 -0.211 0.00 0.00 WT1 +ATOM 5333 OH2 TIP3W1529 60.850 54.800 10.287 0.00 0.00 WT1 +ATOM 5334 H1 TIP3W1529 60.147 54.914 9.648 0.00 0.00 WT1 +ATOM 5335 H2 TIP3W1529 61.457 55.517 10.108 0.00 0.00 WT1 +ATOM 5336 OH2 TIP3W1530 3.924 29.748 28.446 0.00 0.00 WT1 +ATOM 5337 H1 TIP3W1530 3.390 30.003 29.198 0.00 0.00 WT1 +ATOM 5338 H2 TIP3W1530 3.753 28.812 28.337 0.00 0.00 WT1 +ATOM 5339 OH2 TIP3W1531 5.514 2.715 67.501 0.00 0.00 WT1 +ATOM 5340 H1 TIP3W1531 5.083 3.103 66.740 0.00 0.00 WT1 +ATOM 5341 H2 TIP3W1531 6.404 2.527 67.203 0.00 0.00 WT1 +ATOM 5342 OH2 TIP3W1532 17.026 31.781 41.342 0.00 0.00 WT1 +ATOM 5343 H1 TIP3W1532 16.821 30.964 40.887 0.00 0.00 WT1 +ATOM 5344 H2 TIP3W1532 17.923 31.985 41.076 0.00 0.00 WT1 +ATOM 5345 OH2 TIP3W1533 53.596 11.024 51.360 0.00 0.00 WT1 +ATOM 5346 H1 TIP3W1533 54.209 10.289 51.390 0.00 0.00 WT1 +ATOM 5347 H2 TIP3W1533 53.320 11.068 50.444 0.00 0.00 WT1 +ATOM 5348 OH2 TIP3W1534 51.032 51.341 3.284 0.00 0.00 WT1 +ATOM 5349 H1 TIP3W1534 51.300 51.287 2.367 0.00 0.00 WT1 +ATOM 5350 H2 TIP3W1534 51.647 51.959 3.678 0.00 0.00 WT1 +ATOM 5351 OH2 TIP3W1536 6.632 45.855 0.353 0.00 0.00 WT1 +ATOM 5352 H1 TIP3W1536 5.959 45.195 0.186 0.00 0.00 WT1 +ATOM 5353 H2 TIP3W1536 6.148 46.616 0.673 0.00 0.00 WT1 +ATOM 5354 OH2 TIP3W1537 60.267 10.691 44.566 0.00 0.00 WT1 +ATOM 5355 H1 TIP3W1537 60.765 11.236 45.174 0.00 0.00 WT1 +ATOM 5356 H2 TIP3W1537 59.949 11.302 43.901 0.00 0.00 WT1 +ATOM 5357 OH2 TIP3W1538 57.425 12.582 22.166 0.00 0.00 WT1 +ATOM 5358 H1 TIP3W1538 57.897 12.644 21.336 0.00 0.00 WT1 +ATOM 5359 H2 TIP3W1538 56.996 13.432 22.264 0.00 0.00 WT1 +ATOM 5360 OH2 TIP3W1539 69.892 9.108 21.961 0.00 0.00 WT1 +ATOM 5361 H1 TIP3W1539 70.173 8.192 21.979 0.00 0.00 WT1 +ATOM 5362 H2 TIP3W1539 69.282 9.187 22.694 0.00 0.00 WT1 +ATOM 5363 OH2 TIP3W1540 17.085 33.426 63.091 0.00 0.00 WT1 +ATOM 5364 H1 TIP3W1540 16.781 33.845 63.896 0.00 0.00 WT1 +ATOM 5365 H2 TIP3W1540 18.040 33.470 63.144 0.00 0.00 WT1 +ATOM 5366 OH2 TIP3W1541 37.738 67.897 61.777 0.00 0.00 WT1 +ATOM 5367 H1 TIP3W1541 38.597 68.216 61.500 0.00 0.00 WT1 +ATOM 5368 H2 TIP3W1541 37.688 67.007 61.429 0.00 0.00 WT1 +ATOM 5369 OH2 TIP3W1542 6.435 46.107 41.736 0.00 0.00 WT1 +ATOM 5370 H1 TIP3W1542 6.831 46.273 42.591 0.00 0.00 WT1 +ATOM 5371 H2 TIP3W1542 5.665 45.572 41.928 0.00 0.00 WT1 +ATOM 5372 OH2 TIP3W1544 33.012 65.606 29.973 0.00 0.00 WT1 +ATOM 5373 H1 TIP3W1544 32.715 65.078 29.231 0.00 0.00 WT1 +ATOM 5374 H2 TIP3W1544 33.473 64.987 30.539 0.00 0.00 WT1 +ATOM 5375 OH2 TIP3W1545 62.089 46.890 18.402 0.00 0.00 WT1 +ATOM 5376 H1 TIP3W1545 62.226 46.786 17.460 0.00 0.00 WT1 +ATOM 5377 H2 TIP3W1545 62.389 46.063 18.781 0.00 0.00 WT1 +ATOM 5378 OH2 TIP3W1546 29.538 8.711 52.139 0.00 0.00 WT1 +ATOM 5379 H1 TIP3W1546 30.047 8.569 51.340 0.00 0.00 WT1 +ATOM 5380 H2 TIP3W1546 29.550 7.864 52.585 0.00 0.00 WT1 +ATOM 5381 OH2 TIP3W1547 55.333 41.515 12.480 0.00 0.00 WT1 +ATOM 5382 H1 TIP3W1547 55.902 42.233 12.201 0.00 0.00 WT1 +ATOM 5383 H2 TIP3W1547 54.502 41.937 12.698 0.00 0.00 WT1 +ATOM 5384 OH2 TIP3W1548 17.035 44.490 25.890 0.00 0.00 WT1 +ATOM 5385 H1 TIP3W1548 17.287 45.170 25.266 0.00 0.00 WT1 +ATOM 5386 H2 TIP3W1548 17.733 43.837 25.828 0.00 0.00 WT1 +ATOM 5387 OH2 TIP3W1549 14.444 64.300 34.709 0.00 0.00 WT1 +ATOM 5388 H1 TIP3W1549 13.952 63.729 35.299 0.00 0.00 WT1 +ATOM 5389 H2 TIP3W1549 13.901 65.084 34.626 0.00 0.00 WT1 +ATOM 5390 OH2 TIP3W1550 19.477 63.408 1.562 0.00 0.00 WT1 +ATOM 5391 H1 TIP3W1550 18.669 63.215 1.088 0.00 0.00 WT1 +ATOM 5392 H2 TIP3W1550 19.433 64.349 1.737 0.00 0.00 WT1 +ATOM 5393 OH2 TIP3W1551 17.976 55.643 28.068 0.00 0.00 WT1 +ATOM 5394 H1 TIP3W1551 17.336 55.225 28.644 0.00 0.00 WT1 +ATOM 5395 H2 TIP3W1551 17.590 55.581 27.194 0.00 0.00 WT1 +ATOM 5396 OH2 TIP3W1552 56.447 37.495 65.741 0.00 0.00 WT1 +ATOM 5397 H1 TIP3W1552 56.007 38.342 65.673 0.00 0.00 WT1 +ATOM 5398 H2 TIP3W1552 55.744 36.873 65.930 0.00 0.00 WT1 +ATOM 5399 OH2 TIP3W1553 64.825 2.892 35.876 0.00 0.00 WT1 +ATOM 5400 H1 TIP3W1553 65.097 3.359 36.667 0.00 0.00 WT1 +ATOM 5401 H2 TIP3W1553 63.963 2.537 36.092 0.00 0.00 WT1 +ATOM 5402 OH2 TIP3W1554 26.825 16.235 29.488 0.00 0.00 WT1 +ATOM 5403 H1 TIP3W1554 26.310 15.446 29.660 0.00 0.00 WT1 +ATOM 5404 H2 TIP3W1554 26.501 16.876 30.120 0.00 0.00 WT1 +ATOM 5405 OH2 TIP3W1555 42.749 8.885 29.482 0.00 0.00 WT1 +ATOM 5406 H1 TIP3W1555 43.198 8.049 29.613 0.00 0.00 WT1 +ATOM 5407 H2 TIP3W1555 43.219 9.298 28.757 0.00 0.00 WT1 +ATOM 5408 OH2 TIP3W1556 10.466 40.990 30.248 0.00 0.00 WT1 +ATOM 5409 H1 TIP3W1556 10.787 41.685 30.823 0.00 0.00 WT1 +ATOM 5410 H2 TIP3W1556 10.963 40.214 30.507 0.00 0.00 WT1 +ATOM 5411 OH2 TIP3W1557 4.912 42.100 23.269 0.00 0.00 WT1 +ATOM 5412 H1 TIP3W1557 5.463 41.331 23.415 0.00 0.00 WT1 +ATOM 5413 H2 TIP3W1557 4.115 41.752 22.869 0.00 0.00 WT1 +ATOM 5414 OH2 TIP3W1558 5.771 38.960 23.936 0.00 0.00 WT1 +ATOM 5415 H1 TIP3W1558 6.238 38.144 24.116 0.00 0.00 WT1 +ATOM 5416 H2 TIP3W1558 5.457 38.864 23.037 0.00 0.00 WT1 +ATOM 5417 OH2 TIP3W1559 46.569 39.189 69.155 0.00 0.00 WT1 +ATOM 5418 H1 TIP3W1559 47.384 38.927 68.727 0.00 0.00 WT1 +ATOM 5419 H2 TIP3W1559 45.885 38.964 68.525 0.00 0.00 WT1 +ATOM 5420 OH2 TIP3W1560 12.935 57.810 17.492 0.00 0.00 WT1 +ATOM 5421 H1 TIP3W1560 13.875 57.938 17.365 0.00 0.00 WT1 +ATOM 5422 H2 TIP3W1560 12.642 58.609 17.930 0.00 0.00 WT1 +ATOM 5423 OH2 TIP3W1561 52.533 7.540 59.668 0.00 0.00 WT1 +ATOM 5424 H1 TIP3W1561 52.308 8.323 59.165 0.00 0.00 WT1 +ATOM 5425 H2 TIP3W1561 53.033 7.870 60.415 0.00 0.00 WT1 +ATOM 5426 OH2 TIP3W1562 22.797 32.522 23.104 0.00 0.00 WT1 +ATOM 5427 H1 TIP3W1562 23.028 32.171 23.964 0.00 0.00 WT1 +ATOM 5428 H2 TIP3W1562 22.623 31.749 22.568 0.00 0.00 WT1 +ATOM 5429 OH2 TIP3W1563 55.914 32.219 46.125 0.00 0.00 WT1 +ATOM 5430 H1 TIP3W1563 55.468 33.062 46.047 0.00 0.00 WT1 +ATOM 5431 H2 TIP3W1563 55.716 31.924 47.014 0.00 0.00 WT1 +ATOM 5432 OH2 TIP3W1564 21.961 44.708 37.408 0.00 0.00 WT1 +ATOM 5433 H1 TIP3W1564 22.166 45.476 37.941 0.00 0.00 WT1 +ATOM 5434 H2 TIP3W1564 21.094 44.890 37.046 0.00 0.00 WT1 +ATOM 5435 OH2 TIP3W1565 62.503 48.377 53.745 0.00 0.00 WT1 +ATOM 5436 H1 TIP3W1565 61.886 47.815 54.214 0.00 0.00 WT1 +ATOM 5437 H2 TIP3W1565 63.016 47.773 53.208 0.00 0.00 WT1 +ATOM 5438 OH2 TIP3W1566 40.309 24.221 16.618 0.00 0.00 WT1 +ATOM 5439 H1 TIP3W1566 40.945 23.773 16.060 0.00 0.00 WT1 +ATOM 5440 H2 TIP3W1566 40.817 24.516 17.373 0.00 0.00 WT1 +ATOM 5441 OH2 TIP3W1567 52.704 16.703 24.186 0.00 0.00 WT1 +ATOM 5442 H1 TIP3W1567 53.638 16.750 24.391 0.00 0.00 WT1 +ATOM 5443 H2 TIP3W1567 52.665 16.769 23.232 0.00 0.00 WT1 +ATOM 5444 OH2 TIP3W1568 36.666 69.306 35.051 0.00 0.00 WT1 +ATOM 5445 H1 TIP3W1568 37.042 68.431 34.956 0.00 0.00 WT1 +ATOM 5446 H2 TIP3W1568 37.184 69.716 35.744 0.00 0.00 WT1 +ATOM 5447 OH2 TIP3W1569 11.922 56.024 28.954 0.00 0.00 WT1 +ATOM 5448 H1 TIP3W1569 11.405 56.744 28.593 0.00 0.00 WT1 +ATOM 5449 H2 TIP3W1569 12.542 56.447 29.547 0.00 0.00 WT1 +ATOM 5450 OH2 TIP3W1570 68.800 58.255 31.145 0.00 0.00 WT1 +ATOM 5451 H1 TIP3W1570 67.904 58.114 30.840 0.00 0.00 WT1 +ATOM 5452 H2 TIP3W1570 68.980 57.507 31.715 0.00 0.00 WT1 +ATOM 5453 OH2 TIP3W1571 21.949 51.508 29.638 0.00 0.00 WT1 +ATOM 5454 H1 TIP3W1571 21.731 51.096 28.802 0.00 0.00 WT1 +ATOM 5455 H2 TIP3W1571 22.026 50.778 30.253 0.00 0.00 WT1 +ATOM 5456 OH2 TIP3W1572 18.863 66.698 32.409 0.00 0.00 WT1 +ATOM 5457 H1 TIP3W1572 18.012 67.132 32.465 0.00 0.00 WT1 +ATOM 5458 H2 TIP3W1572 18.908 66.156 33.197 0.00 0.00 WT1 +ATOM 5459 OH2 TIP3W1574 25.749 20.397 66.296 0.00 0.00 WT1 +ATOM 5460 H1 TIP3W1574 26.074 19.501 66.203 0.00 0.00 WT1 +ATOM 5461 H2 TIP3W1574 26.213 20.891 65.621 0.00 0.00 WT1 +ATOM 5462 OH2 TIP3W1575 25.209 31.802 1.457 0.00 0.00 WT1 +ATOM 5463 H1 TIP3W1575 25.104 32.321 0.660 0.00 0.00 WT1 +ATOM 5464 H2 TIP3W1575 26.139 31.578 1.477 0.00 0.00 WT1 +ATOM 5465 OH2 TIP3W1576 57.747 58.658 44.774 0.00 0.00 WT1 +ATOM 5466 H1 TIP3W1576 57.952 58.730 43.842 0.00 0.00 WT1 +ATOM 5467 H2 TIP3W1576 57.485 59.543 45.031 0.00 0.00 WT1 +ATOM 5468 OH2 TIP3W1577 40.935 49.095 64.958 0.00 0.00 WT1 +ATOM 5469 H1 TIP3W1577 41.671 49.516 64.513 0.00 0.00 WT1 +ATOM 5470 H2 TIP3W1577 41.265 48.229 65.199 0.00 0.00 WT1 +ATOM 5471 OH2 TIP3W1578 3.442 52.705 51.318 0.00 0.00 WT1 +ATOM 5472 H1 TIP3W1578 2.629 53.210 51.300 0.00 0.00 WT1 +ATOM 5473 H2 TIP3W1578 3.159 51.799 51.445 0.00 0.00 WT1 +ATOM 5474 OH2 TIP3W1579 14.202 27.106 47.599 0.00 0.00 WT1 +ATOM 5475 H1 TIP3W1579 14.623 26.974 48.448 0.00 0.00 WT1 +ATOM 5476 H2 TIP3W1579 14.200 28.055 47.477 0.00 0.00 WT1 +ATOM 5477 OH2 TIP3W1580 49.400 26.395 3.008 0.00 0.00 WT1 +ATOM 5478 H1 TIP3W1580 49.416 25.721 2.329 0.00 0.00 WT1 +ATOM 5479 H2 TIP3W1580 48.476 26.481 3.240 0.00 0.00 WT1 +ATOM 5480 OH2 TIP3W1581 43.494 3.733 25.433 0.00 0.00 WT1 +ATOM 5481 H1 TIP3W1581 43.029 4.419 25.912 0.00 0.00 WT1 +ATOM 5482 H2 TIP3W1581 42.815 3.096 25.209 0.00 0.00 WT1 +ATOM 5483 OH2 TIP3W1582 70.273 56.782 50.061 0.00 0.00 WT1 +ATOM 5484 H1 TIP3W1582 71.103 56.986 49.630 0.00 0.00 WT1 +ATOM 5485 H2 TIP3W1582 69.610 57.212 49.520 0.00 0.00 WT1 +ATOM 5486 OH2 TIP3W1583 7.518 24.214 41.255 0.00 0.00 WT1 +ATOM 5487 H1 TIP3W1583 7.698 24.006 40.338 0.00 0.00 WT1 +ATOM 5488 H2 TIP3W1583 6.684 23.781 41.439 0.00 0.00 WT1 +ATOM 5489 OH2 TIP3W1584 36.129 21.325 17.157 0.00 0.00 WT1 +ATOM 5490 H1 TIP3W1584 37.054 21.087 17.089 0.00 0.00 WT1 +ATOM 5491 H2 TIP3W1584 35.684 20.734 16.551 0.00 0.00 WT1 +ATOM 5492 OH2 TIP3W1585 61.339 44.232 33.161 0.00 0.00 WT1 +ATOM 5493 H1 TIP3W1585 60.414 44.321 32.932 0.00 0.00 WT1 +ATOM 5494 H2 TIP3W1585 61.425 44.689 33.998 0.00 0.00 WT1 +ATOM 5495 OH2 TIP3W1586 48.398 21.465 37.782 0.00 0.00 WT1 +ATOM 5496 H1 TIP3W1586 48.673 21.555 36.870 0.00 0.00 WT1 +ATOM 5497 H2 TIP3W1586 49.094 21.887 38.286 0.00 0.00 WT1 +ATOM 5498 OH2 TIP3W1587 54.168 69.273 35.922 0.00 0.00 WT1 +ATOM 5499 H1 TIP3W1587 55.055 68.918 35.866 0.00 0.00 WT1 +ATOM 5500 H2 TIP3W1587 53.620 68.518 36.137 0.00 0.00 WT1 +ATOM 5501 OH2 TIP3W1588 25.291 53.806 19.667 0.00 0.00 WT1 +ATOM 5502 H1 TIP3W1588 25.352 53.513 20.576 0.00 0.00 WT1 +ATOM 5503 H2 TIP3W1588 24.922 53.058 19.198 0.00 0.00 WT1 +ATOM 5504 OH2 TIP3W1589 1.579 49.467 30.232 0.00 0.00 WT1 +ATOM 5505 H1 TIP3W1589 2.244 49.894 29.693 0.00 0.00 WT1 +ATOM 5506 H2 TIP3W1589 1.792 49.729 31.128 0.00 0.00 WT1 +ATOM 5507 OH2 TIP3W1590 39.764 38.525 3.029 0.00 0.00 WT1 +ATOM 5508 H1 TIP3W1590 39.797 38.027 3.846 0.00 0.00 WT1 +ATOM 5509 H2 TIP3W1590 39.844 39.439 3.302 0.00 0.00 WT1 +ATOM 5510 OH2 TIP3W1591 45.820 42.199 65.895 0.00 0.00 WT1 +ATOM 5511 H1 TIP3W1591 46.029 41.265 65.875 0.00 0.00 WT1 +ATOM 5512 H2 TIP3W1591 45.879 42.477 64.981 0.00 0.00 WT1 +ATOM 5513 OH2 TIP3W1592 53.825 21.253 64.117 0.00 0.00 WT1 +ATOM 5514 H1 TIP3W1592 53.302 20.723 63.516 0.00 0.00 WT1 +ATOM 5515 H2 TIP3W1592 54.664 21.364 63.671 0.00 0.00 WT1 +ATOM 5516 OH2 TIP3W1593 61.790 26.421 23.295 0.00 0.00 WT1 +ATOM 5517 H1 TIP3W1593 61.383 25.556 23.235 0.00 0.00 WT1 +ATOM 5518 H2 TIP3W1593 61.965 26.539 24.229 0.00 0.00 WT1 +ATOM 5519 OH2 TIP3W1594 8.356 21.682 50.350 0.00 0.00 WT1 +ATOM 5520 H1 TIP3W1594 7.652 21.767 50.993 0.00 0.00 WT1 +ATOM 5521 H2 TIP3W1594 8.098 22.264 49.635 0.00 0.00 WT1 +ATOM 5522 OH2 TIP3W1595 55.623 55.822 69.509 0.00 0.00 WT1 +ATOM 5523 H1 TIP3W1595 54.864 56.373 69.317 0.00 0.00 WT1 +ATOM 5524 H2 TIP3W1595 56.378 56.378 69.311 0.00 0.00 WT1 +ATOM 5525 OH2 TIP3W1596 64.784 36.374 42.484 0.00 0.00 WT1 +ATOM 5526 H1 TIP3W1596 64.991 37.286 42.688 0.00 0.00 WT1 +ATOM 5527 H2 TIP3W1596 64.002 36.184 43.002 0.00 0.00 WT1 +ATOM 5528 OH2 TIP3W1597 50.246 47.219 44.667 0.00 0.00 WT1 +ATOM 5529 H1 TIP3W1597 50.036 46.403 44.211 0.00 0.00 WT1 +ATOM 5530 H2 TIP3W1597 51.181 47.153 44.857 0.00 0.00 WT1 +ATOM 5531 OH2 TIP3W1598 49.319 6.408 59.164 0.00 0.00 WT1 +ATOM 5532 H1 TIP3W1598 49.720 6.203 60.009 0.00 0.00 WT1 +ATOM 5533 H2 TIP3W1598 49.122 5.554 58.779 0.00 0.00 WT1 +ATOM 5534 OH2 TIP3W1599 13.359 3.588 43.264 0.00 0.00 WT1 +ATOM 5535 H1 TIP3W1599 13.737 4.239 43.854 0.00 0.00 WT1 +ATOM 5536 H2 TIP3W1599 13.467 3.964 42.390 0.00 0.00 WT1 +ATOM 5537 OH2 TIP3W1600 4.455 60.042 3.176 0.00 0.00 WT1 +ATOM 5538 H1 TIP3W1600 3.670 59.495 3.198 0.00 0.00 WT1 +ATOM 5539 H2 TIP3W1600 5.179 59.420 3.100 0.00 0.00 WT1 +ATOM 5540 OH2 TIP3W1601 18.050 62.854 53.308 0.00 0.00 WT1 +ATOM 5541 H1 TIP3W1601 18.182 63.288 52.465 0.00 0.00 WT1 +ATOM 5542 H2 TIP3W1601 17.342 63.345 53.723 0.00 0.00 WT1 +ATOM 5543 OH2 TIP3W1602 70.552 36.185 59.646 0.00 0.00 WT1 +ATOM 5544 H1 TIP3W1602 71.210 35.636 60.071 0.00 0.00 WT1 +ATOM 5545 H2 TIP3W1602 70.757 36.126 58.713 0.00 0.00 WT1 +ATOM 5546 OH2 TIP3W1603 62.506 11.002 65.868 0.00 0.00 WT1 +ATOM 5547 H1 TIP3W1603 62.122 10.610 66.652 0.00 0.00 WT1 +ATOM 5548 H2 TIP3W1603 63.420 10.716 65.879 0.00 0.00 WT1 +ATOM 5549 OH2 TIP3W1604 62.063 10.206 48.620 0.00 0.00 WT1 +ATOM 5550 H1 TIP3W1604 61.312 10.770 48.436 0.00 0.00 WT1 +ATOM 5551 H2 TIP3W1604 61.689 9.331 48.718 0.00 0.00 WT1 +ATOM 5552 OH2 TIP3W1605 66.363 63.290 28.278 0.00 0.00 WT1 +ATOM 5553 H1 TIP3W1605 65.520 63.226 28.727 0.00 0.00 WT1 +ATOM 5554 H2 TIP3W1605 66.429 64.211 28.022 0.00 0.00 WT1 +ATOM 5555 OH2 TIP3W1606 52.976 66.814 36.726 0.00 0.00 WT1 +ATOM 5556 H1 TIP3W1606 53.363 66.005 37.059 0.00 0.00 WT1 +ATOM 5557 H2 TIP3W1606 52.425 66.534 35.995 0.00 0.00 WT1 +ATOM 5558 OH2 TIP3W1607 47.834 39.929 62.132 0.00 0.00 WT1 +ATOM 5559 H1 TIP3W1607 48.099 39.419 62.897 0.00 0.00 WT1 +ATOM 5560 H2 TIP3W1607 48.646 40.071 61.645 0.00 0.00 WT1 +ATOM 5561 OH2 TIP3W1608 60.263 39.091 38.450 0.00 0.00 WT1 +ATOM 5562 H1 TIP3W1608 59.951 38.472 37.790 0.00 0.00 WT1 +ATOM 5563 H2 TIP3W1608 60.696 39.780 37.947 0.00 0.00 WT1 +ATOM 5564 OH2 TIP3W1609 3.546 44.058 67.983 0.00 0.00 WT1 +ATOM 5565 H1 TIP3W1609 3.139 43.394 67.426 0.00 0.00 WT1 +ATOM 5566 H2 TIP3W1609 3.110 44.874 67.741 0.00 0.00 WT1 +ATOM 5567 OH2 TIP3W1610 31.461 22.690 7.648 0.00 0.00 WT1 +ATOM 5568 H1 TIP3W1610 30.528 22.518 7.524 0.00 0.00 WT1 +ATOM 5569 H2 TIP3W1610 31.897 22.108 7.024 0.00 0.00 WT1 +ATOM 5570 OH2 TIP3W1611 69.902 65.248 48.193 0.00 0.00 WT1 +ATOM 5571 H1 TIP3W1611 70.778 64.998 47.899 0.00 0.00 WT1 +ATOM 5572 H2 TIP3W1611 70.044 65.662 49.044 0.00 0.00 WT1 +ATOM 5573 OH2 TIP3W1612 55.699 45.775 27.604 0.00 0.00 WT1 +ATOM 5574 H1 TIP3W1612 56.284 46.242 27.008 0.00 0.00 WT1 +ATOM 5575 H2 TIP3W1612 55.366 45.042 27.088 0.00 0.00 WT1 +ATOM 5576 OH2 TIP3W1613 14.050 56.813 53.138 0.00 0.00 WT1 +ATOM 5577 H1 TIP3W1613 14.795 57.067 53.682 0.00 0.00 WT1 +ATOM 5578 H2 TIP3W1613 14.013 55.859 53.210 0.00 0.00 WT1 +ATOM 5579 OH2 TIP3W1614 12.820 70.047 10.399 0.00 0.00 WT1 +ATOM 5580 H1 TIP3W1614 12.511 70.074 9.493 0.00 0.00 WT1 +ATOM 5581 H2 TIP3W1614 12.204 70.600 10.879 0.00 0.00 WT1 +ATOM 5582 OH2 TIP3W1615 65.571 50.376 47.437 0.00 0.00 WT1 +ATOM 5583 H1 TIP3W1615 65.536 50.821 48.284 0.00 0.00 WT1 +ATOM 5584 H2 TIP3W1615 64.661 50.145 47.251 0.00 0.00 WT1 +ATOM 5585 OH2 TIP3W1616 6.883 41.227 35.453 0.00 0.00 WT1 +ATOM 5586 H1 TIP3W1616 6.929 42.040 35.957 0.00 0.00 WT1 +ATOM 5587 H2 TIP3W1616 6.232 41.401 34.774 0.00 0.00 WT1 +ATOM 5588 OH2 TIP3W1617 23.752 25.944 36.182 0.00 0.00 WT1 +ATOM 5589 H1 TIP3W1617 23.600 25.070 36.539 0.00 0.00 WT1 +ATOM 5590 H2 TIP3W1617 24.638 26.170 36.468 0.00 0.00 WT1 +ATOM 5591 OH2 TIP3W1618 51.943 56.583 36.404 0.00 0.00 WT1 +ATOM 5592 H1 TIP3W1618 51.495 55.760 36.599 0.00 0.00 WT1 +ATOM 5593 H2 TIP3W1618 51.268 57.135 36.008 0.00 0.00 WT1 +ATOM 5594 OH2 TIP3W1619 45.743 15.415 23.894 0.00 0.00 WT1 +ATOM 5595 H1 TIP3W1619 46.435 16.038 24.113 0.00 0.00 WT1 +ATOM 5596 H2 TIP3W1619 45.331 15.209 24.734 0.00 0.00 WT1 +ATOM 5597 OH2 TIP3W1620 16.163 36.427 39.640 0.00 0.00 WT1 +ATOM 5598 H1 TIP3W1620 15.267 36.731 39.782 0.00 0.00 WT1 +ATOM 5599 H2 TIP3W1620 16.094 35.472 39.636 0.00 0.00 WT1 +ATOM 5600 OH2 TIP3W1621 18.692 11.218 6.025 0.00 0.00 WT1 +ATOM 5601 H1 TIP3W1621 18.116 10.521 6.339 0.00 0.00 WT1 +ATOM 5602 H2 TIP3W1621 19.036 10.889 5.195 0.00 0.00 WT1 +ATOM 5603 OH2 TIP3W1622 51.022 45.070 40.834 0.00 0.00 WT1 +ATOM 5604 H1 TIP3W1622 51.742 45.631 41.121 0.00 0.00 WT1 +ATOM 5605 H2 TIP3W1622 51.439 44.236 40.619 0.00 0.00 WT1 +ATOM 5606 OH2 TIP3W1623 19.297 49.763 62.057 0.00 0.00 WT1 +ATOM 5607 H1 TIP3W1623 18.608 50.299 61.665 0.00 0.00 WT1 +ATOM 5608 H2 TIP3W1623 18.875 48.921 62.232 0.00 0.00 WT1 +ATOM 5609 OH2 TIP3W1624 65.975 66.161 68.949 0.00 0.00 WT1 +ATOM 5610 H1 TIP3W1624 66.571 66.906 69.025 0.00 0.00 WT1 +ATOM 5611 H2 TIP3W1624 65.727 66.145 68.025 0.00 0.00 WT1 +ATOM 5612 OH2 TIP3W1625 63.167 43.694 7.384 0.00 0.00 WT1 +ATOM 5613 H1 TIP3W1625 63.968 43.684 6.861 0.00 0.00 WT1 +ATOM 5614 H2 TIP3W1625 62.683 42.919 7.097 0.00 0.00 WT1 +ATOM 5615 OH2 TIP3W1626 14.000 51.586 32.902 0.00 0.00 WT1 +ATOM 5616 H1 TIP3W1626 14.226 52.387 33.375 0.00 0.00 WT1 +ATOM 5617 H2 TIP3W1626 13.536 51.890 32.122 0.00 0.00 WT1 +ATOM 5618 OH2 TIP3W1627 1.325 1.990 19.724 0.00 0.00 WT1 +ATOM 5619 H1 TIP3W1627 1.627 1.538 18.936 0.00 0.00 WT1 +ATOM 5620 H2 TIP3W1627 0.865 2.763 19.397 0.00 0.00 WT1 +ATOM 5621 OH2 TIP3W1628 3.496 51.873 31.984 0.00 0.00 WT1 +ATOM 5622 H1 TIP3W1628 3.437 52.335 31.148 0.00 0.00 WT1 +ATOM 5623 H2 TIP3W1628 4.409 51.976 32.251 0.00 0.00 WT1 +ATOM 5624 OH2 TIP3W1629 28.778 35.618 30.153 0.00 0.00 WT1 +ATOM 5625 H1 TIP3W1629 28.257 35.842 30.924 0.00 0.00 WT1 +ATOM 5626 H2 TIP3W1629 29.519 36.223 30.180 0.00 0.00 WT1 +ATOM 5627 OH2 TIP3W1630 20.274 43.809 39.908 0.00 0.00 WT1 +ATOM 5628 H1 TIP3W1630 21.082 43.865 39.398 0.00 0.00 WT1 +ATOM 5629 H2 TIP3W1630 20.438 43.109 40.540 0.00 0.00 WT1 +ATOM 5630 OH2 TIP3W1632 65.044 23.180 16.926 0.00 0.00 WT1 +ATOM 5631 H1 TIP3W1632 65.992 23.301 16.866 0.00 0.00 WT1 +ATOM 5632 H2 TIP3W1632 64.857 22.447 16.341 0.00 0.00 WT1 +ATOM 5633 OH2 TIP3W1633 45.645 52.496 58.331 0.00 0.00 WT1 +ATOM 5634 H1 TIP3W1633 45.878 53.424 58.306 0.00 0.00 WT1 +ATOM 5635 H2 TIP3W1633 44.688 52.488 58.341 0.00 0.00 WT1 +ATOM 5636 OH2 TIP3W1634 53.185 0.007 64.536 0.00 0.00 WT1 +ATOM 5637 H1 TIP3W1634 52.388 0.331 64.116 0.00 0.00 WT1 +ATOM 5638 H2 TIP3W1634 53.332 0.606 65.268 0.00 0.00 WT1 +ATOM 5639 OH2 TIP3W1635 2.275 46.793 24.810 0.00 0.00 WT1 +ATOM 5640 H1 TIP3W1635 2.517 45.916 24.513 0.00 0.00 WT1 +ATOM 5641 H2 TIP3W1635 1.381 46.916 24.492 0.00 0.00 WT1 +ATOM 5642 OH2 TIP3W1636 26.230 28.243 39.198 0.00 0.00 WT1 +ATOM 5643 H1 TIP3W1636 26.315 27.575 38.518 0.00 0.00 WT1 +ATOM 5644 H2 TIP3W1636 25.499 27.942 39.739 0.00 0.00 WT1 +ATOM 5645 OH2 TIP3W1637 28.231 28.134 43.242 0.00 0.00 WT1 +ATOM 5646 H1 TIP3W1637 28.135 27.182 43.229 0.00 0.00 WT1 +ATOM 5647 H2 TIP3W1637 27.671 28.422 43.963 0.00 0.00 WT1 +ATOM 5648 OH2 TIP3W1638 34.589 58.197 43.402 0.00 0.00 WT1 +ATOM 5649 H1 TIP3W1638 34.648 58.028 42.462 0.00 0.00 WT1 +ATOM 5650 H2 TIP3W1638 35.356 58.736 43.598 0.00 0.00 WT1 +ATOM 5651 OH2 TIP3W1639 61.352 57.713 69.220 0.00 0.00 WT1 +ATOM 5652 H1 TIP3W1639 60.826 58.185 68.575 0.00 0.00 WT1 +ATOM 5653 H2 TIP3W1639 62.182 57.542 68.774 0.00 0.00 WT1 +ATOM 5654 OH2 TIP3W1640 61.663 63.225 12.414 0.00 0.00 WT1 +ATOM 5655 H1 TIP3W1640 61.189 63.987 12.746 0.00 0.00 WT1 +ATOM 5656 H2 TIP3W1640 62.437 63.162 12.973 0.00 0.00 WT1 +ATOM 5657 OH2 TIP3W1641 1.941 41.697 67.107 0.00 0.00 WT1 +ATOM 5658 H1 TIP3W1641 2.763 41.283 67.368 0.00 0.00 WT1 +ATOM 5659 H2 TIP3W1641 1.765 41.352 66.232 0.00 0.00 WT1 +ATOM 5660 OH2 TIP3W1642 32.274 23.018 53.045 0.00 0.00 WT1 +ATOM 5661 H1 TIP3W1642 32.055 23.275 52.150 0.00 0.00 WT1 +ATOM 5662 H2 TIP3W1642 31.588 23.415 53.583 0.00 0.00 WT1 +ATOM 5663 OH2 TIP3W1643 42.889 54.668 48.086 0.00 0.00 WT1 +ATOM 5664 H1 TIP3W1643 42.172 54.808 47.467 0.00 0.00 WT1 +ATOM 5665 H2 TIP3W1643 43.159 53.762 47.938 0.00 0.00 WT1 +ATOM 5666 OH2 TIP3W1644 14.106 45.415 20.151 0.00 0.00 WT1 +ATOM 5667 H1 TIP3W1644 14.192 44.674 19.551 0.00 0.00 WT1 +ATOM 5668 H2 TIP3W1644 14.928 45.424 20.641 0.00 0.00 WT1 +ATOM 5669 OH2 TIP3W1645 66.055 4.161 31.509 0.00 0.00 WT1 +ATOM 5670 H1 TIP3W1645 65.252 4.360 31.027 0.00 0.00 WT1 +ATOM 5671 H2 TIP3W1645 65.753 3.882 32.373 0.00 0.00 WT1 +ATOM 5672 OH2 TIP3W1646 22.194 44.933 21.100 0.00 0.00 WT1 +ATOM 5673 H1 TIP3W1646 22.849 45.621 20.989 0.00 0.00 WT1 +ATOM 5674 H2 TIP3W1646 22.237 44.427 20.288 0.00 0.00 WT1 +ATOM 5675 OH2 TIP3W1647 20.256 36.991 6.751 0.00 0.00 WT1 +ATOM 5676 H1 TIP3W1647 19.846 37.856 6.712 0.00 0.00 WT1 +ATOM 5677 H2 TIP3W1647 20.864 37.047 7.488 0.00 0.00 WT1 +ATOM 5678 OH2 TIP3W1648 32.989 52.755 49.901 0.00 0.00 WT1 +ATOM 5679 H1 TIP3W1648 32.909 52.888 50.845 0.00 0.00 WT1 +ATOM 5680 H2 TIP3W1648 32.153 52.367 49.641 0.00 0.00 WT1 +ATOM 5681 OH2 TIP3W1649 67.480 21.846 65.981 0.00 0.00 WT1 +ATOM 5682 H1 TIP3W1649 66.840 22.203 65.365 0.00 0.00 WT1 +ATOM 5683 H2 TIP3W1649 67.191 22.160 66.837 0.00 0.00 WT1 +ATOM 5684 OH2 TIP3W1651 39.783 61.610 58.836 0.00 0.00 WT1 +ATOM 5685 H1 TIP3W1651 40.133 61.199 58.046 0.00 0.00 WT1 +ATOM 5686 H2 TIP3W1651 40.176 62.483 58.847 0.00 0.00 WT1 +ATOM 5687 OH2 TIP3W1652 11.285 12.956 59.269 0.00 0.00 WT1 +ATOM 5688 H1 TIP3W1652 11.538 13.304 58.414 0.00 0.00 WT1 +ATOM 5689 H2 TIP3W1652 11.393 13.693 59.870 0.00 0.00 WT1 +ATOM 5690 OH2 TIP3W1653 53.087 15.780 31.558 0.00 0.00 WT1 +ATOM 5691 H1 TIP3W1653 53.094 15.100 30.885 0.00 0.00 WT1 +ATOM 5692 H2 TIP3W1653 52.169 16.047 31.620 0.00 0.00 WT1 +ATOM 5693 OH2 TIP3W1654 24.912 14.081 53.609 0.00 0.00 WT1 +ATOM 5694 H1 TIP3W1654 25.347 14.499 52.866 0.00 0.00 WT1 +ATOM 5695 H2 TIP3W1654 24.252 14.715 53.889 0.00 0.00 WT1 +ATOM 5696 OH2 TIP3W1655 49.863 31.594 4.793 0.00 0.00 WT1 +ATOM 5697 H1 TIP3W1655 49.421 32.285 4.300 0.00 0.00 WT1 +ATOM 5698 H2 TIP3W1655 49.854 30.837 4.207 0.00 0.00 WT1 +ATOM 5699 OH2 TIP3W1656 68.428 39.079 11.833 0.00 0.00 WT1 +ATOM 5700 H1 TIP3W1656 68.846 38.294 11.478 0.00 0.00 WT1 +ATOM 5701 H2 TIP3W1656 67.731 39.283 11.210 0.00 0.00 WT1 +ATOM 5702 OH2 TIP3W1657 26.155 54.120 52.554 0.00 0.00 WT1 +ATOM 5703 H1 TIP3W1657 25.252 54.327 52.315 0.00 0.00 WT1 +ATOM 5704 H2 TIP3W1657 26.634 54.937 52.414 0.00 0.00 WT1 +ATOM 5705 OH2 TIP3W1658 28.030 60.302 38.343 0.00 0.00 WT1 +ATOM 5706 H1 TIP3W1658 28.848 59.980 37.965 0.00 0.00 WT1 +ATOM 5707 H2 TIP3W1658 27.784 59.636 38.985 0.00 0.00 WT1 +ATOM 5708 OH2 TIP3W1659 19.656 15.561 53.317 0.00 0.00 WT1 +ATOM 5709 H1 TIP3W1659 20.562 15.480 53.017 0.00 0.00 WT1 +ATOM 5710 H2 TIP3W1659 19.160 14.979 52.743 0.00 0.00 WT1 +ATOM 5711 OH2 TIP3W1660 26.399 6.457 51.008 0.00 0.00 WT1 +ATOM 5712 H1 TIP3W1660 26.612 7.331 50.682 0.00 0.00 WT1 +ATOM 5713 H2 TIP3W1660 26.337 6.563 51.957 0.00 0.00 WT1 +ATOM 5714 OH2 TIP3W1661 2.212 31.874 62.790 0.00 0.00 WT1 +ATOM 5715 H1 TIP3W1661 1.349 31.798 63.197 0.00 0.00 WT1 +ATOM 5716 H2 TIP3W1661 2.314 31.065 62.290 0.00 0.00 WT1 +ATOM 5717 OH2 TIP3W1663 38.078 13.980 23.544 0.00 0.00 WT1 +ATOM 5718 H1 TIP3W1663 38.274 13.215 23.003 0.00 0.00 WT1 +ATOM 5719 H2 TIP3W1663 37.144 13.904 23.738 0.00 0.00 WT1 +ATOM 5720 OH2 TIP3W1664 35.624 68.857 15.811 0.00 0.00 WT1 +ATOM 5721 H1 TIP3W1664 35.015 69.583 15.678 0.00 0.00 WT1 +ATOM 5722 H2 TIP3W1664 35.296 68.161 15.242 0.00 0.00 WT1 +ATOM 5723 OH2 TIP3W1665 0.701 20.964 58.164 0.00 0.00 WT1 +ATOM 5724 H1 TIP3W1665 0.368 21.821 57.899 0.00 0.00 WT1 +ATOM 5725 H2 TIP3W1665 1.346 21.158 58.845 0.00 0.00 WT1 +ATOM 5726 OH2 TIP3W1666 10.369 38.885 61.632 0.00 0.00 WT1 +ATOM 5727 H1 TIP3W1666 11.179 38.783 62.131 0.00 0.00 WT1 +ATOM 5728 H2 TIP3W1666 10.557 39.589 61.011 0.00 0.00 WT1 +ATOM 5729 OH2 TIP3W1667 55.500 57.081 15.638 0.00 0.00 WT1 +ATOM 5730 H1 TIP3W1667 55.219 56.170 15.555 0.00 0.00 WT1 +ATOM 5731 H2 TIP3W1667 55.356 57.294 16.560 0.00 0.00 WT1 +ATOM 5732 OH2 TIP3W1668 47.672 8.574 50.905 0.00 0.00 WT1 +ATOM 5733 H1 TIP3W1668 47.260 8.190 50.131 0.00 0.00 WT1 +ATOM 5734 H2 TIP3W1668 48.609 8.425 50.776 0.00 0.00 WT1 +ATOM 5735 OH2 TIP3W1669 47.982 62.101 9.138 0.00 0.00 WT1 +ATOM 5736 H1 TIP3W1669 48.923 61.928 9.168 0.00 0.00 WT1 +ATOM 5737 H2 TIP3W1669 47.773 62.128 8.204 0.00 0.00 WT1 +ATOM 5738 OH2 TIP3W1670 12.423 12.507 46.632 0.00 0.00 WT1 +ATOM 5739 H1 TIP3W1670 13.070 12.696 45.953 0.00 0.00 WT1 +ATOM 5740 H2 TIP3W1670 11.655 12.198 46.151 0.00 0.00 WT1 +ATOM 5741 OH2 TIP3W1671 37.710 69.060 39.087 0.00 0.00 WT1 +ATOM 5742 H1 TIP3W1671 37.712 69.565 38.273 0.00 0.00 WT1 +ATOM 5743 H2 TIP3W1671 38.632 68.857 39.246 0.00 0.00 WT1 +ATOM 5744 OH2 TIP3W1672 51.863 63.318 44.128 0.00 0.00 WT1 +ATOM 5745 H1 TIP3W1672 52.006 62.620 44.767 0.00 0.00 WT1 +ATOM 5746 H2 TIP3W1672 51.117 63.809 44.472 0.00 0.00 WT1 +ATOM 5747 OH2 TIP3W1673 21.034 6.515 23.985 0.00 0.00 WT1 +ATOM 5748 H1 TIP3W1673 21.558 5.722 24.101 0.00 0.00 WT1 +ATOM 5749 H2 TIP3W1673 20.641 6.672 24.844 0.00 0.00 WT1 +ATOM 5750 OH2 TIP3W1674 24.946 13.938 42.359 0.00 0.00 WT1 +ATOM 5751 H1 TIP3W1674 25.788 13.802 42.794 0.00 0.00 WT1 +ATOM 5752 H2 TIP3W1674 24.566 14.696 42.804 0.00 0.00 WT1 +ATOM 5753 OH2 TIP3W1675 69.237 36.254 14.516 0.00 0.00 WT1 +ATOM 5754 H1 TIP3W1675 69.184 36.270 13.560 0.00 0.00 WT1 +ATOM 5755 H2 TIP3W1675 68.603 36.911 14.803 0.00 0.00 WT1 +ATOM 5756 OH2 TIP3W1676 3.665 18.877 57.456 0.00 0.00 WT1 +ATOM 5757 H1 TIP3W1676 3.846 19.637 58.009 0.00 0.00 WT1 +ATOM 5758 H2 TIP3W1676 3.320 19.248 56.644 0.00 0.00 WT1 +ATOM 5759 OH2 TIP3W1677 25.036 35.840 60.395 0.00 0.00 WT1 +ATOM 5760 H1 TIP3W1677 25.317 36.260 59.582 0.00 0.00 WT1 +ATOM 5761 H2 TIP3W1677 25.754 35.248 60.620 0.00 0.00 WT1 +ATOM 5762 OH2 TIP3W1678 13.330 69.219 29.154 0.00 0.00 WT1 +ATOM 5763 H1 TIP3W1678 12.848 69.598 28.419 0.00 0.00 WT1 +ATOM 5764 H2 TIP3W1678 14.185 68.992 28.790 0.00 0.00 WT1 +ATOM 5765 OH2 TIP3W1679 40.058 33.609 52.929 0.00 0.00 WT1 +ATOM 5766 H1 TIP3W1679 40.581 33.687 52.131 0.00 0.00 WT1 +ATOM 5767 H2 TIP3W1679 40.025 32.668 53.103 0.00 0.00 WT1 +ATOM 5768 OH2 TIP3W1680 38.156 11.603 34.798 0.00 0.00 WT1 +ATOM 5769 H1 TIP3W1680 37.810 11.087 35.526 0.00 0.00 WT1 +ATOM 5770 H2 TIP3W1680 38.961 11.152 34.544 0.00 0.00 WT1 +ATOM 5771 OH2 TIP3W1681 36.729 61.339 3.651 0.00 0.00 WT1 +ATOM 5772 H1 TIP3W1681 36.462 61.723 4.487 0.00 0.00 WT1 +ATOM 5773 H2 TIP3W1681 36.082 60.655 3.483 0.00 0.00 WT1 +ATOM 5774 OH2 TIP3W1682 29.021 60.375 41.449 0.00 0.00 WT1 +ATOM 5775 H1 TIP3W1682 29.398 59.495 41.458 0.00 0.00 WT1 +ATOM 5776 H2 TIP3W1682 29.771 60.958 41.566 0.00 0.00 WT1 +ATOM 5777 OH2 TIP3W1683 1.603 3.250 59.771 0.00 0.00 WT1 +ATOM 5778 H1 TIP3W1683 1.167 4.099 59.690 0.00 0.00 WT1 +ATOM 5779 H2 TIP3W1683 1.690 3.115 60.715 0.00 0.00 WT1 +ATOM 5780 OH2 TIP3W1684 4.081 56.011 50.069 0.00 0.00 WT1 +ATOM 5781 H1 TIP3W1684 3.476 55.306 49.837 0.00 0.00 WT1 +ATOM 5782 H2 TIP3W1684 3.769 56.768 49.574 0.00 0.00 WT1 +ATOM 5783 OH2 TIP3W1685 52.785 35.961 52.337 0.00 0.00 WT1 +ATOM 5784 H1 TIP3W1685 53.410 36.233 51.666 0.00 0.00 WT1 +ATOM 5785 H2 TIP3W1685 52.209 35.340 51.891 0.00 0.00 WT1 +ATOM 5786 OH2 TIP3W1686 21.731 30.280 21.592 0.00 0.00 WT1 +ATOM 5787 H1 TIP3W1686 21.215 29.848 20.912 0.00 0.00 WT1 +ATOM 5788 H2 TIP3W1686 21.181 30.235 22.375 0.00 0.00 WT1 +ATOM 5789 OH2 TIP3W1687 3.283 39.230 59.232 0.00 0.00 WT1 +ATOM 5790 H1 TIP3W1687 3.618 39.970 58.725 0.00 0.00 WT1 +ATOM 5791 H2 TIP3W1687 2.346 39.212 59.041 0.00 0.00 WT1 +ATOM 5792 OH2 TIP3W1689 29.992 60.387 6.410 0.00 0.00 WT1 +ATOM 5793 H1 TIP3W1689 30.315 60.443 7.309 0.00 0.00 WT1 +ATOM 5794 H2 TIP3W1689 30.281 59.527 6.104 0.00 0.00 WT1 +ATOM 5795 OH2 TIP3W1690 48.673 22.320 28.127 0.00 0.00 WT1 +ATOM 5796 H1 TIP3W1690 49.575 22.285 28.447 0.00 0.00 WT1 +ATOM 5797 H2 TIP3W1690 48.219 22.885 28.752 0.00 0.00 WT1 +ATOM 5798 OH2 TIP3W1691 46.770 5.192 14.663 0.00 0.00 WT1 +ATOM 5799 H1 TIP3W1691 46.129 5.139 15.372 0.00 0.00 WT1 +ATOM 5800 H2 TIP3W1691 46.436 4.597 13.993 0.00 0.00 WT1 +ATOM 5801 OH2 TIP3W1692 25.689 65.092 47.336 0.00 0.00 WT1 +ATOM 5802 H1 TIP3W1692 26.179 64.349 47.689 0.00 0.00 WT1 +ATOM 5803 H2 TIP3W1692 25.709 65.747 48.034 0.00 0.00 WT1 +ATOM 5804 OH2 TIP3W1693 4.075 28.284 50.582 0.00 0.00 WT1 +ATOM 5805 H1 TIP3W1693 4.101 28.484 49.647 0.00 0.00 WT1 +ATOM 5806 H2 TIP3W1693 4.616 28.961 50.988 0.00 0.00 WT1 +ATOM 5807 OH2 TIP3W1694 50.001 52.047 31.460 0.00 0.00 WT1 +ATOM 5808 H1 TIP3W1694 49.631 52.895 31.213 0.00 0.00 WT1 +ATOM 5809 H2 TIP3W1694 49.769 51.464 30.737 0.00 0.00 WT1 +ATOM 5810 OH2 TIP3W1695 16.106 70.838 34.347 0.00 0.00 WT1 +ATOM 5811 H1 TIP3W1695 16.104 69.956 34.718 0.00 0.00 WT1 +ATOM 5812 H2 TIP3W1695 15.295 70.888 33.841 0.00 0.00 WT1 +ATOM 5813 OH2 TIP3W1696 13.927 39.538 48.583 0.00 0.00 WT1 +ATOM 5814 H1 TIP3W1696 14.771 39.477 48.137 0.00 0.00 WT1 +ATOM 5815 H2 TIP3W1696 13.291 39.234 47.935 0.00 0.00 WT1 +ATOM 5816 OH2 TIP3W1697 46.555 62.017 22.989 0.00 0.00 WT1 +ATOM 5817 H1 TIP3W1697 46.847 62.925 22.908 0.00 0.00 WT1 +ATOM 5818 H2 TIP3W1697 46.088 61.841 22.172 0.00 0.00 WT1 +ATOM 5819 OH2 TIP3W1698 54.283 48.218 11.219 0.00 0.00 WT1 +ATOM 5820 H1 TIP3W1698 53.707 48.975 11.111 0.00 0.00 WT1 +ATOM 5821 H2 TIP3W1698 54.223 48.002 12.150 0.00 0.00 WT1 +ATOM 5822 OH2 TIP3W1699 5.357 22.688 57.109 0.00 0.00 WT1 +ATOM 5823 H1 TIP3W1699 5.902 22.612 57.892 0.00 0.00 WT1 +ATOM 5824 H2 TIP3W1699 5.895 23.183 56.490 0.00 0.00 WT1 +ATOM 5825 OH2 TIP3W1700 40.387 69.205 57.504 0.00 0.00 WT1 +ATOM 5826 H1 TIP3W1700 40.896 68.454 57.809 0.00 0.00 WT1 +ATOM 5827 H2 TIP3W1700 40.029 69.592 58.303 0.00 0.00 WT1 +ATOM 5828 OH2 TIP3W1701 53.030 58.681 53.487 0.00 0.00 WT1 +ATOM 5829 H1 TIP3W1701 53.854 58.862 53.035 0.00 0.00 WT1 +ATOM 5830 H2 TIP3W1701 53.229 57.941 54.062 0.00 0.00 WT1 +ATOM 5831 OH2 TIP3W1702 7.514 27.611 63.769 0.00 0.00 WT1 +ATOM 5832 H1 TIP3W1702 7.159 26.760 64.025 0.00 0.00 WT1 +ATOM 5833 H2 TIP3W1702 6.745 28.174 63.677 0.00 0.00 WT1 +ATOM 5834 OH2 TIP3W1703 61.548 21.883 36.508 0.00 0.00 WT1 +ATOM 5835 H1 TIP3W1703 62.058 22.605 36.142 0.00 0.00 WT1 +ATOM 5836 H2 TIP3W1703 61.921 21.742 37.378 0.00 0.00 WT1 +ATOM 5837 OH2 TIP3W1704 55.817 26.061 48.932 0.00 0.00 WT1 +ATOM 5838 H1 TIP3W1704 56.637 25.593 48.770 0.00 0.00 WT1 +ATOM 5839 H2 TIP3W1704 55.483 25.685 49.746 0.00 0.00 WT1 +ATOM 5840 OH2 TIP3W1705 64.023 54.555 32.287 0.00 0.00 WT1 +ATOM 5841 H1 TIP3W1705 63.198 54.083 32.408 0.00 0.00 WT1 +ATOM 5842 H2 TIP3W1705 64.682 53.866 32.199 0.00 0.00 WT1 +ATOM 5843 OH2 TIP3W1706 37.653 31.922 3.804 0.00 0.00 WT1 +ATOM 5844 H1 TIP3W1706 37.516 32.831 4.072 0.00 0.00 WT1 +ATOM 5845 H2 TIP3W1706 37.361 31.403 4.553 0.00 0.00 WT1 +ATOM 5846 OH2 TIP3W1707 57.279 32.019 9.780 0.00 0.00 WT1 +ATOM 5847 H1 TIP3W1707 56.954 32.897 9.582 0.00 0.00 WT1 +ATOM 5848 H2 TIP3W1707 56.579 31.614 10.293 0.00 0.00 WT1 +ATOM 5849 OH2 TIP3W1708 70.528 64.289 59.103 0.00 0.00 WT1 +ATOM 5850 H1 TIP3W1708 70.723 63.354 59.161 0.00 0.00 WT1 +ATOM 5851 H2 TIP3W1708 69.583 64.347 59.243 0.00 0.00 WT1 +ATOM 5852 OH2 TIP3W1709 60.843 28.924 55.903 0.00 0.00 WT1 +ATOM 5853 H1 TIP3W1709 61.402 28.293 56.356 0.00 0.00 WT1 +ATOM 5854 H2 TIP3W1709 61.441 29.410 55.335 0.00 0.00 WT1 +ATOM 5855 OH2 TIP3W1710 56.426 58.886 60.930 0.00 0.00 WT1 +ATOM 5856 H1 TIP3W1710 57.343 58.819 61.198 0.00 0.00 WT1 +ATOM 5857 H2 TIP3W1710 56.428 59.536 60.228 0.00 0.00 WT1 +ATOM 5858 OH2 TIP3W1711 66.880 28.218 41.446 0.00 0.00 WT1 +ATOM 5859 H1 TIP3W1711 67.101 28.377 40.529 0.00 0.00 WT1 +ATOM 5860 H2 TIP3W1711 67.204 28.990 41.909 0.00 0.00 WT1 +ATOM 5861 OH2 TIP3W1713 52.927 12.460 70.434 0.00 0.00 WT1 +ATOM 5862 H1 TIP3W1713 53.829 12.398 70.121 0.00 0.00 WT1 +ATOM 5863 H2 TIP3W1713 52.492 11.691 70.067 0.00 0.00 WT1 +ATOM 5864 OH2 TIP3W1714 2.656 16.142 42.283 0.00 0.00 WT1 +ATOM 5865 H1 TIP3W1714 2.642 15.300 42.738 0.00 0.00 WT1 +ATOM 5866 H2 TIP3W1714 3.366 16.059 41.647 0.00 0.00 WT1 +ATOM 5867 OH2 TIP3W1715 11.062 59.917 56.149 0.00 0.00 WT1 +ATOM 5868 H1 TIP3W1715 10.788 59.001 56.190 0.00 0.00 WT1 +ATOM 5869 H2 TIP3W1715 11.305 60.135 57.049 0.00 0.00 WT1 +ATOM 5870 OH2 TIP3W1716 9.014 17.083 5.657 0.00 0.00 WT1 +ATOM 5871 H1 TIP3W1716 9.864 17.188 6.084 0.00 0.00 WT1 +ATOM 5872 H2 TIP3W1716 8.933 16.140 5.512 0.00 0.00 WT1 +ATOM 5873 OH2 TIP3W1717 7.986 51.529 27.472 0.00 0.00 WT1 +ATOM 5874 H1 TIP3W1717 7.255 51.274 26.910 0.00 0.00 WT1 +ATOM 5875 H2 TIP3W1717 8.750 51.514 26.895 0.00 0.00 WT1 +ATOM 5876 OH2 TIP3W1718 28.651 28.007 54.146 0.00 0.00 WT1 +ATOM 5877 H1 TIP3W1718 27.908 28.598 54.270 0.00 0.00 WT1 +ATOM 5878 H2 TIP3W1718 28.404 27.467 53.395 0.00 0.00 WT1 +ATOM 5879 OH2 TIP3W1719 1.997 21.327 12.915 0.00 0.00 WT1 +ATOM 5880 H1 TIP3W1719 1.716 21.522 13.809 0.00 0.00 WT1 +ATOM 5881 H2 TIP3W1719 1.182 21.169 12.437 0.00 0.00 WT1 +ATOM 5882 OH2 TIP3W1720 33.814 57.042 32.450 0.00 0.00 WT1 +ATOM 5883 H1 TIP3W1720 33.328 57.511 31.771 0.00 0.00 WT1 +ATOM 5884 H2 TIP3W1720 33.585 56.122 32.318 0.00 0.00 WT1 +ATOM 5885 OH2 TIP3W1721 44.063 22.690 64.855 0.00 0.00 WT1 +ATOM 5886 H1 TIP3W1721 43.516 22.963 64.118 0.00 0.00 WT1 +ATOM 5887 H2 TIP3W1721 44.718 23.383 64.937 0.00 0.00 WT1 +ATOM 5888 OH2 TIP3W1722 55.011 5.173 38.831 0.00 0.00 WT1 +ATOM 5889 H1 TIP3W1722 55.595 4.466 38.555 0.00 0.00 WT1 +ATOM 5890 H2 TIP3W1722 54.233 5.069 38.283 0.00 0.00 WT1 +ATOM 5891 OH2 TIP3W1723 24.536 48.739 2.161 0.00 0.00 WT1 +ATOM 5892 H1 TIP3W1723 24.323 47.874 1.810 0.00 0.00 WT1 +ATOM 5893 H2 TIP3W1723 24.293 49.348 1.463 0.00 0.00 WT1 +ATOM 5894 OH2 TIP3W1724 34.650 13.855 57.493 0.00 0.00 WT1 +ATOM 5895 H1 TIP3W1724 35.145 14.592 57.135 0.00 0.00 WT1 +ATOM 5896 H2 TIP3W1724 35.142 13.590 58.270 0.00 0.00 WT1 +ATOM 5897 OH2 TIP3W1725 39.903 32.062 11.607 0.00 0.00 WT1 +ATOM 5898 H1 TIP3W1725 39.523 31.833 10.759 0.00 0.00 WT1 +ATOM 5899 H2 TIP3W1725 40.427 32.843 11.433 0.00 0.00 WT1 +ATOM 5900 OH2 TIP3W1726 10.364 30.040 58.291 0.00 0.00 WT1 +ATOM 5901 H1 TIP3W1726 10.495 29.898 59.228 0.00 0.00 WT1 +ATOM 5902 H2 TIP3W1726 10.232 30.985 58.208 0.00 0.00 WT1 +ATOM 5903 OH2 TIP3W1727 46.960 9.028 17.887 0.00 0.00 WT1 +ATOM 5904 H1 TIP3W1727 47.890 9.227 17.778 0.00 0.00 WT1 +ATOM 5905 H2 TIP3W1727 46.711 9.483 18.692 0.00 0.00 WT1 +ATOM 5906 OH2 TIP3W1728 46.363 68.851 11.287 0.00 0.00 WT1 +ATOM 5907 H1 TIP3W1728 46.567 69.434 10.556 0.00 0.00 WT1 +ATOM 5908 H2 TIP3W1728 45.431 68.990 11.452 0.00 0.00 WT1 +ATOM 5909 OH2 TIP3W1729 65.569 45.862 35.721 0.00 0.00 WT1 +ATOM 5910 H1 TIP3W1729 65.543 45.913 34.765 0.00 0.00 WT1 +ATOM 5911 H2 TIP3W1729 66.486 45.683 35.927 0.00 0.00 WT1 +ATOM 5912 OH2 TIP3W1730 24.395 4.834 37.038 0.00 0.00 WT1 +ATOM 5913 H1 TIP3W1730 24.652 5.755 36.988 0.00 0.00 WT1 +ATOM 5914 H2 TIP3W1730 24.101 4.619 36.153 0.00 0.00 WT1 +ATOM 5915 OH2 TIP3W1731 56.620 55.566 4.705 0.00 0.00 WT1 +ATOM 5916 H1 TIP3W1731 56.659 55.067 3.889 0.00 0.00 WT1 +ATOM 5917 H2 TIP3W1731 56.656 54.903 5.394 0.00 0.00 WT1 +ATOM 5918 OH2 TIP3W1732 51.173 42.027 53.316 0.00 0.00 WT1 +ATOM 5919 H1 TIP3W1732 51.100 42.328 54.222 0.00 0.00 WT1 +ATOM 5920 H2 TIP3W1732 50.278 41.795 53.067 0.00 0.00 WT1 +ATOM 5921 OH2 TIP3W1733 53.134 56.918 7.088 0.00 0.00 WT1 +ATOM 5922 H1 TIP3W1733 53.954 56.685 7.524 0.00 0.00 WT1 +ATOM 5923 H2 TIP3W1733 53.380 57.596 6.459 0.00 0.00 WT1 +ATOM 5924 OH2 TIP3W1734 53.409 55.088 54.339 0.00 0.00 WT1 +ATOM 5925 H1 TIP3W1734 53.823 55.513 53.589 0.00 0.00 WT1 +ATOM 5926 H2 TIP3W1734 54.067 54.470 54.659 0.00 0.00 WT1 +ATOM 5927 OH2 TIP3W1735 8.069 56.528 39.658 0.00 0.00 WT1 +ATOM 5928 H1 TIP3W1735 7.242 56.583 40.137 0.00 0.00 WT1 +ATOM 5929 H2 TIP3W1735 8.221 55.589 39.550 0.00 0.00 WT1 +ATOM 5930 OH2 TIP3W1736 57.521 61.379 45.843 0.00 0.00 WT1 +ATOM 5931 H1 TIP3W1736 57.037 61.457 45.021 0.00 0.00 WT1 +ATOM 5932 H2 TIP3W1736 56.943 61.767 46.500 0.00 0.00 WT1 +ATOM 5933 OH2 TIP3W1737 54.721 39.489 10.025 0.00 0.00 WT1 +ATOM 5934 H1 TIP3W1737 55.460 39.995 9.685 0.00 0.00 WT1 +ATOM 5935 H2 TIP3W1737 54.464 39.949 10.825 0.00 0.00 WT1 +ATOM 5936 OH2 TIP3W1738 13.699 46.610 5.078 0.00 0.00 WT1 +ATOM 5937 H1 TIP3W1738 13.279 46.929 4.279 0.00 0.00 WT1 +ATOM 5938 H2 TIP3W1738 14.280 47.322 5.344 0.00 0.00 WT1 +ATOM 5939 OH2 TIP3W1739 53.310 53.437 4.067 0.00 0.00 WT1 +ATOM 5940 H1 TIP3W1739 53.712 52.583 4.228 0.00 0.00 WT1 +ATOM 5941 H2 TIP3W1739 52.967 53.706 4.919 0.00 0.00 WT1 +ATOM 5942 OH2 TIP3W1741 30.198 6.769 69.220 0.00 0.00 WT1 +ATOM 5943 H1 TIP3W1741 31.002 6.394 68.860 0.00 0.00 WT1 +ATOM 5944 H2 TIP3W1741 29.962 7.464 68.605 0.00 0.00 WT1 +ATOM 5945 OH2 TIP3W1742 24.348 24.707 52.155 0.00 0.00 WT1 +ATOM 5946 H1 TIP3W1742 23.615 25.162 51.739 0.00 0.00 WT1 +ATOM 5947 H2 TIP3W1742 24.921 24.463 51.429 0.00 0.00 WT1 +ATOM 5948 OH2 TIP3W1743 25.569 43.327 9.363 0.00 0.00 WT1 +ATOM 5949 H1 TIP3W1743 25.080 44.096 9.070 0.00 0.00 WT1 +ATOM 5950 H2 TIP3W1743 26.045 43.625 10.138 0.00 0.00 WT1 +ATOM 5951 OH2 TIP3W1744 63.234 61.186 56.097 0.00 0.00 WT1 +ATOM 5952 H1 TIP3W1744 63.882 60.485 56.170 0.00 0.00 WT1 +ATOM 5953 H2 TIP3W1744 62.391 60.734 56.092 0.00 0.00 WT1 +ATOM 5954 OH2 TIP3W1745 24.782 13.718 9.477 0.00 0.00 WT1 +ATOM 5955 H1 TIP3W1745 25.178 13.447 8.649 0.00 0.00 WT1 +ATOM 5956 H2 TIP3W1745 25.518 13.783 10.085 0.00 0.00 WT1 +ATOM 5957 OH2 TIP3W1746 17.934 39.614 63.882 0.00 0.00 WT1 +ATOM 5958 H1 TIP3W1746 18.495 39.234 64.558 0.00 0.00 WT1 +ATOM 5959 H2 TIP3W1746 18.542 39.933 63.216 0.00 0.00 WT1 +ATOM 5960 OH2 TIP3W1747 44.935 36.184 58.766 0.00 0.00 WT1 +ATOM 5961 H1 TIP3W1747 45.321 36.113 57.893 0.00 0.00 WT1 +ATOM 5962 H2 TIP3W1747 45.579 35.781 59.347 0.00 0.00 WT1 +ATOM 5963 OH2 TIP3W1748 35.676 59.814 51.399 0.00 0.00 WT1 +ATOM 5964 H1 TIP3W1748 35.652 59.069 52.000 0.00 0.00 WT1 +ATOM 5965 H2 TIP3W1748 35.813 60.574 51.965 0.00 0.00 WT1 +ATOM 5966 OH2 TIP3W1749 24.379 50.906 49.056 0.00 0.00 WT1 +ATOM 5967 H1 TIP3W1749 25.094 51.197 48.490 0.00 0.00 WT1 +ATOM 5968 H2 TIP3W1749 24.773 50.237 49.616 0.00 0.00 WT1 +ATOM 5969 OH2 TIP3W1750 52.642 15.243 11.144 0.00 0.00 WT1 +ATOM 5970 H1 TIP3W1750 52.588 14.302 11.313 0.00 0.00 WT1 +ATOM 5971 H2 TIP3W1750 53.197 15.581 11.847 0.00 0.00 WT1 +ATOM 5972 OH2 TIP3W1751 40.572 61.784 69.725 0.00 0.00 WT1 +ATOM 5973 H1 TIP3W1751 39.682 61.971 70.023 0.00 0.00 WT1 +ATOM 5974 H2 TIP3W1751 40.704 60.859 69.931 0.00 0.00 WT1 +ATOM 5975 OH2 TIP3W1752 38.753 3.573 64.908 0.00 0.00 WT1 +ATOM 5976 H1 TIP3W1752 39.068 2.821 65.409 0.00 0.00 WT1 +ATOM 5977 H2 TIP3W1752 39.488 4.187 64.909 0.00 0.00 WT1 +ATOM 5978 OH2 TIP3W1753 46.068 56.295 13.590 0.00 0.00 WT1 +ATOM 5979 H1 TIP3W1753 46.465 56.388 12.724 0.00 0.00 WT1 +ATOM 5980 H2 TIP3W1753 46.615 56.832 14.163 0.00 0.00 WT1 +ATOM 5981 OH2 TIP3W1754 3.278 67.190 15.215 0.00 0.00 WT1 +ATOM 5982 H1 TIP3W1754 3.805 67.988 15.244 0.00 0.00 WT1 +ATOM 5983 H2 TIP3W1754 2.404 67.470 15.487 0.00 0.00 WT1 +ATOM 5984 OH2 TIP3W1755 11.883 12.228 53.509 0.00 0.00 WT1 +ATOM 5985 H1 TIP3W1755 10.952 12.196 53.290 0.00 0.00 WT1 +ATOM 5986 H2 TIP3W1755 12.269 12.785 52.833 0.00 0.00 WT1 +ATOM 5987 OH2 TIP3W1756 31.277 12.534 17.420 0.00 0.00 WT1 +ATOM 5988 H1 TIP3W1756 31.974 12.318 18.039 0.00 0.00 WT1 +ATOM 5989 H2 TIP3W1756 31.631 12.291 16.564 0.00 0.00 WT1 +ATOM 5990 OH2 TIP3W1757 5.425 7.753 60.245 0.00 0.00 WT1 +ATOM 5991 H1 TIP3W1757 5.127 7.382 61.075 0.00 0.00 WT1 +ATOM 5992 H2 TIP3W1757 4.749 8.388 60.009 0.00 0.00 WT1 +ATOM 5993 OH2 TIP3W1758 7.738 49.300 24.839 0.00 0.00 WT1 +ATOM 5994 H1 TIP3W1758 8.492 49.111 25.398 0.00 0.00 WT1 +ATOM 5995 H2 TIP3W1758 7.254 48.475 24.802 0.00 0.00 WT1 +ATOM 5996 OH2 TIP3W1759 22.991 64.669 3.653 0.00 0.00 WT1 +ATOM 5997 H1 TIP3W1759 23.067 65.565 3.325 0.00 0.00 WT1 +ATOM 5998 H2 TIP3W1759 22.216 64.684 4.216 0.00 0.00 WT1 +ATOM 5999 OH2 TIP3W1760 10.409 23.725 2.040 0.00 0.00 WT1 +ATOM 6000 H1 TIP3W1760 10.501 24.012 1.132 0.00 0.00 WT1 +ATOM 6001 H2 TIP3W1760 9.977 24.457 2.480 0.00 0.00 WT1 +ATOM 6002 OH2 TIP3W1761 34.036 4.925 5.629 0.00 0.00 WT1 +ATOM 6003 H1 TIP3W1761 33.956 4.951 6.583 0.00 0.00 WT1 +ATOM 6004 H2 TIP3W1761 33.795 4.030 5.392 0.00 0.00 WT1 +ATOM 6005 OH2 TIP3W1762 31.464 58.669 41.458 0.00 0.00 WT1 +ATOM 6006 H1 TIP3W1762 32.024 59.429 41.617 0.00 0.00 WT1 +ATOM 6007 H2 TIP3W1762 31.310 58.298 42.326 0.00 0.00 WT1 +ATOM 6008 OH2 TIP3W1763 68.651 5.258 46.146 0.00 0.00 WT1 +ATOM 6009 H1 TIP3W1763 68.885 6.186 46.155 0.00 0.00 WT1 +ATOM 6010 H2 TIP3W1763 67.694 5.252 46.147 0.00 0.00 WT1 +ATOM 6011 OH2 TIP3W1764 34.467 3.919 24.566 0.00 0.00 WT1 +ATOM 6012 H1 TIP3W1764 34.716 4.818 24.781 0.00 0.00 WT1 +ATOM 6013 H2 TIP3W1764 33.511 3.939 24.519 0.00 0.00 WT1 +ATOM 6014 OH2 TIP3W1765 6.134 50.850 37.582 0.00 0.00 WT1 +ATOM 6015 H1 TIP3W1765 5.447 50.285 37.935 0.00 0.00 WT1 +ATOM 6016 H2 TIP3W1765 6.614 51.154 38.353 0.00 0.00 WT1 +ATOM 6017 OH2 TIP3W1766 32.822 1.881 26.922 0.00 0.00 WT1 +ATOM 6018 H1 TIP3W1766 32.061 2.382 26.626 0.00 0.00 WT1 +ATOM 6019 H2 TIP3W1766 32.500 1.375 27.668 0.00 0.00 WT1 +ATOM 6020 OH2 TIP3W1767 27.139 57.524 7.655 0.00 0.00 WT1 +ATOM 6021 H1 TIP3W1767 27.469 56.726 8.067 0.00 0.00 WT1 +ATOM 6022 H2 TIP3W1767 27.909 57.917 7.243 0.00 0.00 WT1 +ATOM 6023 OH2 TIP3W1768 37.794 34.951 51.965 0.00 0.00 WT1 +ATOM 6024 H1 TIP3W1768 37.291 34.417 51.350 0.00 0.00 WT1 +ATOM 6025 H2 TIP3W1768 38.221 34.316 52.541 0.00 0.00 WT1 +ATOM 6026 OH2 TIP3W1769 32.214 32.510 39.066 0.00 0.00 WT1 +ATOM 6027 H1 TIP3W1769 32.486 31.981 39.816 0.00 0.00 WT1 +ATOM 6028 H2 TIP3W1769 31.580 33.130 39.427 0.00 0.00 WT1 +ATOM 6029 OH2 TIP3W1770 56.464 19.502 67.624 0.00 0.00 WT1 +ATOM 6030 H1 TIP3W1770 56.806 20.264 68.091 0.00 0.00 WT1 +ATOM 6031 H2 TIP3W1770 57.202 18.894 67.584 0.00 0.00 WT1 +ATOM 6032 OH2 TIP3W1771 52.933 69.837 25.516 0.00 0.00 WT1 +ATOM 6033 H1 TIP3W1771 53.519 70.519 25.844 0.00 0.00 WT1 +ATOM 6034 H2 TIP3W1771 52.582 69.422 26.305 0.00 0.00 WT1 +ATOM 6035 OH2 TIP3W1772 43.728 29.701 50.183 0.00 0.00 WT1 +ATOM 6036 H1 TIP3W1772 43.790 29.962 49.264 0.00 0.00 WT1 +ATOM 6037 H2 TIP3W1772 43.162 30.362 50.583 0.00 0.00 WT1 +ATOM 6038 OH2 TIP3W1773 3.778 13.524 60.112 0.00 0.00 WT1 +ATOM 6039 H1 TIP3W1773 4.027 14.448 60.125 0.00 0.00 WT1 +ATOM 6040 H2 TIP3W1773 4.521 13.080 59.704 0.00 0.00 WT1 +ATOM 6041 OH2 TIP3W1774 54.320 43.782 58.635 0.00 0.00 WT1 +ATOM 6042 H1 TIP3W1774 54.734 43.122 58.079 0.00 0.00 WT1 +ATOM 6043 H2 TIP3W1774 55.018 44.074 59.222 0.00 0.00 WT1 +ATOM 6044 OH2 TIP3W1775 65.548 32.284 26.046 0.00 0.00 WT1 +ATOM 6045 H1 TIP3W1775 66.083 32.924 25.576 0.00 0.00 WT1 +ATOM 6046 H2 TIP3W1775 65.995 31.450 25.907 0.00 0.00 WT1 +ATOM 6047 OH2 TIP3W1776 13.849 7.685 33.002 0.00 0.00 WT1 +ATOM 6048 H1 TIP3W1776 13.560 8.536 33.332 0.00 0.00 WT1 +ATOM 6049 H2 TIP3W1776 13.173 7.428 32.375 0.00 0.00 WT1 +ATOM 6050 OH2 TIP3W1777 58.705 57.201 63.099 0.00 0.00 WT1 +ATOM 6051 H1 TIP3W1777 58.750 56.731 62.267 0.00 0.00 WT1 +ATOM 6052 H2 TIP3W1777 59.591 57.140 63.457 0.00 0.00 WT1 +ATOM 6053 OH2 TIP3W1778 52.345 61.776 31.439 0.00 0.00 WT1 +ATOM 6054 H1 TIP3W1778 51.963 60.959 31.760 0.00 0.00 WT1 +ATOM 6055 H2 TIP3W1778 52.619 61.578 30.544 0.00 0.00 WT1 +ATOM 6056 OH2 TIP3W1779 1.272 39.086 33.864 0.00 0.00 WT1 +ATOM 6057 H1 TIP3W1779 1.164 39.966 33.502 0.00 0.00 WT1 +ATOM 6058 H2 TIP3W1779 1.254 39.213 34.813 0.00 0.00 WT1 +ATOM 6059 OH2 TIP3W1780 9.770 42.686 1.357 0.00 0.00 WT1 +ATOM 6060 H1 TIP3W1780 10.301 42.174 0.748 0.00 0.00 WT1 +ATOM 6061 H2 TIP3W1780 9.566 43.491 0.879 0.00 0.00 WT1 +ATOM 6062 OH2 TIP3W1781 60.697 9.357 17.383 0.00 0.00 WT1 +ATOM 6063 H1 TIP3W1781 61.097 10.009 16.807 0.00 0.00 WT1 +ATOM 6064 H2 TIP3W1781 61.063 8.522 17.090 0.00 0.00 WT1 +ATOM 6065 OH2 TIP3W1782 12.470 1.230 37.887 0.00 0.00 WT1 +ATOM 6066 H1 TIP3W1782 12.559 2.103 37.506 0.00 0.00 WT1 +ATOM 6067 H2 TIP3W1782 11.532 1.043 37.842 0.00 0.00 WT1 +ATOM 6068 OH2 TIP3W1783 61.539 39.109 68.060 0.00 0.00 WT1 +ATOM 6069 H1 TIP3W1783 62.296 38.524 68.082 0.00 0.00 WT1 +ATOM 6070 H2 TIP3W1783 61.285 39.207 68.977 0.00 0.00 WT1 +ATOM 6071 OH2 TIP3W1784 55.034 3.944 32.291 0.00 0.00 WT1 +ATOM 6072 H1 TIP3W1784 55.425 4.494 31.612 0.00 0.00 WT1 +ATOM 6073 H2 TIP3W1784 54.108 4.186 32.293 0.00 0.00 WT1 +ATOM 6074 OH2 TIP3W1785 5.981 21.581 52.108 0.00 0.00 WT1 +ATOM 6075 H1 TIP3W1785 6.190 21.323 53.006 0.00 0.00 WT1 +ATOM 6076 H2 TIP3W1785 5.280 22.227 52.201 0.00 0.00 WT1 +ATOM 6077 OH2 TIP3W1786 32.490 48.145 10.884 0.00 0.00 WT1 +ATOM 6078 H1 TIP3W1786 31.957 47.842 11.619 0.00 0.00 WT1 +ATOM 6079 H2 TIP3W1786 32.178 49.033 10.711 0.00 0.00 WT1 +ATOM 6080 OH2 TIP3W1787 38.659 8.463 7.448 0.00 0.00 WT1 +ATOM 6081 H1 TIP3W1787 38.011 9.091 7.766 0.00 0.00 WT1 +ATOM 6082 H2 TIP3W1787 39.218 8.290 8.205 0.00 0.00 WT1 +ATOM 6083 OH2 TIP3W1788 26.499 16.671 26.792 0.00 0.00 WT1 +ATOM 6084 H1 TIP3W1788 27.248 17.212 26.541 0.00 0.00 WT1 +ATOM 6085 H2 TIP3W1788 26.630 16.499 27.725 0.00 0.00 WT1 +ATOM 6086 OH2 TIP3W1789 20.310 28.023 60.969 0.00 0.00 WT1 +ATOM 6087 H1 TIP3W1789 20.665 27.138 61.058 0.00 0.00 WT1 +ATOM 6088 H2 TIP3W1789 19.378 27.891 60.792 0.00 0.00 WT1 +ATOM 6089 OH2 TIP3W1790 8.502 57.942 25.243 0.00 0.00 WT1 +ATOM 6090 H1 TIP3W1790 9.414 57.704 25.406 0.00 0.00 WT1 +ATOM 6091 H2 TIP3W1790 8.229 57.371 24.524 0.00 0.00 WT1 +ATOM 6092 OH2 TIP3W1791 59.688 66.476 30.597 0.00 0.00 WT1 +ATOM 6093 H1 TIP3W1791 60.254 67.090 30.129 0.00 0.00 WT1 +ATOM 6094 H2 TIP3W1791 58.943 66.341 30.012 0.00 0.00 WT1 +ATOM 6095 OH2 TIP3W1792 11.284 5.746 26.752 0.00 0.00 WT1 +ATOM 6096 H1 TIP3W1792 10.863 5.274 26.033 0.00 0.00 WT1 +ATOM 6097 H2 TIP3W1792 11.650 6.530 26.342 0.00 0.00 WT1 +ATOM 6098 OH2 TIP3W1793 21.853 26.658 65.940 0.00 0.00 WT1 +ATOM 6099 H1 TIP3W1793 22.403 27.417 65.747 0.00 0.00 WT1 +ATOM 6100 H2 TIP3W1793 22.471 25.973 66.197 0.00 0.00 WT1 +ATOM 6101 OH2 TIP3W1794 48.611 34.516 10.189 0.00 0.00 WT1 +ATOM 6102 H1 TIP3W1794 47.852 34.261 10.713 0.00 0.00 WT1 +ATOM 6103 H2 TIP3W1794 48.731 33.794 9.572 0.00 0.00 WT1 +ATOM 6104 OH2 TIP3W1795 21.843 7.884 69.709 0.00 0.00 WT1 +ATOM 6105 H1 TIP3W1795 22.562 7.407 69.295 0.00 0.00 WT1 +ATOM 6106 H2 TIP3W1795 22.167 8.781 69.793 0.00 0.00 WT1 +ATOM 6107 OH2 TIP3W1796 2.607 22.781 62.282 0.00 0.00 WT1 +ATOM 6108 H1 TIP3W1796 2.413 23.450 61.625 0.00 0.00 WT1 +ATOM 6109 H2 TIP3W1796 3.255 22.214 61.863 0.00 0.00 WT1 +ATOM 6110 OH2 TIP3W1797 24.047 50.898 59.257 0.00 0.00 WT1 +ATOM 6111 H1 TIP3W1797 24.045 49.942 59.215 0.00 0.00 WT1 +ATOM 6112 H2 TIP3W1797 24.527 51.172 58.475 0.00 0.00 WT1 +ATOM 6113 OH2 TIP3W1798 40.510 17.469 27.509 0.00 0.00 WT1 +ATOM 6114 H1 TIP3W1798 41.231 17.165 28.060 0.00 0.00 WT1 +ATOM 6115 H2 TIP3W1798 39.777 17.583 28.114 0.00 0.00 WT1 +ATOM 6116 OH2 TIP3W1799 59.599 62.560 19.665 0.00 0.00 WT1 +ATOM 6117 H1 TIP3W1799 59.952 61.671 19.630 0.00 0.00 WT1 +ATOM 6118 H2 TIP3W1799 59.511 62.820 18.748 0.00 0.00 WT1 +ATOM 6119 OH2 TIP3W1800 31.863 17.246 29.397 0.00 0.00 WT1 +ATOM 6120 H1 TIP3W1800 32.189 17.926 29.988 0.00 0.00 WT1 +ATOM 6121 H2 TIP3W1800 31.119 16.863 29.861 0.00 0.00 WT1 +ATOM 6122 OH2 TIP3W1801 12.547 24.191 34.618 0.00 0.00 WT1 +ATOM 6123 H1 TIP3W1801 11.592 24.154 34.556 0.00 0.00 WT1 +ATOM 6124 H2 TIP3W1801 12.717 24.774 35.357 0.00 0.00 WT1 +ATOM 6125 OH2 TIP3W1802 5.258 30.299 41.724 0.00 0.00 WT1 +ATOM 6126 H1 TIP3W1802 5.422 30.543 40.814 0.00 0.00 WT1 +ATOM 6127 H2 TIP3W1802 4.760 31.033 42.084 0.00 0.00 WT1 +ATOM 6128 OH2 TIP3W1803 12.537 26.665 60.878 0.00 0.00 WT1 +ATOM 6129 H1 TIP3W1803 11.717 26.171 60.855 0.00 0.00 WT1 +ATOM 6130 H2 TIP3W1803 13.200 26.043 60.579 0.00 0.00 WT1 +ATOM 6131 OH2 TIP3W1804 19.876 44.837 51.217 0.00 0.00 WT1 +ATOM 6132 H1 TIP3W1804 20.603 44.223 51.110 0.00 0.00 WT1 +ATOM 6133 H2 TIP3W1804 19.588 45.026 50.323 0.00 0.00 WT1 +ATOM 6134 OH2 TIP3W1805 6.241 41.726 14.524 0.00 0.00 WT1 +ATOM 6135 H1 TIP3W1805 6.265 42.425 13.871 0.00 0.00 WT1 +ATOM 6136 H2 TIP3W1805 5.634 41.080 14.162 0.00 0.00 WT1 +ATOM 6137 OH2 TIP3W1806 4.900 15.995 34.276 0.00 0.00 WT1 +ATOM 6138 H1 TIP3W1806 5.748 15.710 33.936 0.00 0.00 WT1 +ATOM 6139 H2 TIP3W1806 5.040 16.904 34.541 0.00 0.00 WT1 +ATOM 6140 OH2 TIP3W1807 4.425 16.211 2.667 0.00 0.00 WT1 +ATOM 6141 H1 TIP3W1807 4.183 16.422 1.765 0.00 0.00 WT1 +ATOM 6142 H2 TIP3W1807 4.287 17.026 3.149 0.00 0.00 WT1 +ATOM 6143 OH2 TIP3W1808 33.424 43.854 47.787 0.00 0.00 WT1 +ATOM 6144 H1 TIP3W1808 33.626 43.394 48.602 0.00 0.00 WT1 +ATOM 6145 H2 TIP3W1808 34.092 44.536 47.725 0.00 0.00 WT1 +ATOM 6146 OH2 TIP3W1809 0.525 34.927 50.243 0.00 0.00 WT1 +ATOM 6147 H1 TIP3W1809 1.339 35.338 50.534 0.00 0.00 WT1 +ATOM 6148 H2 TIP3W1809 0.752 34.005 50.121 0.00 0.00 WT1 +ATOM 6149 OH2 TIP3W1810 58.778 14.782 14.950 0.00 0.00 WT1 +ATOM 6150 H1 TIP3W1810 58.715 14.074 14.308 0.00 0.00 WT1 +ATOM 6151 H2 TIP3W1810 58.105 14.577 15.599 0.00 0.00 WT1 +ATOM 6152 OH2 TIP3W1811 65.407 4.395 16.682 0.00 0.00 WT1 +ATOM 6153 H1 TIP3W1811 65.169 4.214 15.773 0.00 0.00 WT1 +ATOM 6154 H2 TIP3W1811 65.851 5.242 16.650 0.00 0.00 WT1 +ATOM 6155 OH2 TIP3W1812 62.129 24.444 9.857 0.00 0.00 WT1 +ATOM 6156 H1 TIP3W1812 63.049 24.436 10.119 0.00 0.00 WT1 +ATOM 6157 H2 TIP3W1812 61.653 24.168 10.640 0.00 0.00 WT1 +ATOM 6158 OH2 TIP3W1813 21.263 42.195 52.034 0.00 0.00 WT1 +ATOM 6159 H1 TIP3W1813 22.180 42.289 52.293 0.00 0.00 WT1 +ATOM 6160 H2 TIP3W1813 20.773 42.274 52.852 0.00 0.00 WT1 +ATOM 6161 OH2 TIP3W1814 33.466 47.979 68.301 0.00 0.00 WT1 +ATOM 6162 H1 TIP3W1814 33.224 48.901 68.386 0.00 0.00 WT1 +ATOM 6163 H2 TIP3W1814 32.703 47.501 68.627 0.00 0.00 WT1 +ATOM 6164 OH2 TIP3W1815 19.212 28.829 30.025 0.00 0.00 WT1 +ATOM 6165 H1 TIP3W1815 19.983 28.334 30.306 0.00 0.00 WT1 +ATOM 6166 H2 TIP3W1815 19.342 29.703 30.394 0.00 0.00 WT1 +ATOM 6167 OH2 TIP3W1816 20.588 40.055 45.193 0.00 0.00 WT1 +ATOM 6168 H1 TIP3W1816 21.054 39.318 44.796 0.00 0.00 WT1 +ATOM 6169 H2 TIP3W1816 19.669 39.789 45.187 0.00 0.00 WT1 +ATOM 6170 OH2 TIP3W1817 13.856 6.505 38.978 0.00 0.00 WT1 +ATOM 6171 H1 TIP3W1817 14.501 6.939 38.419 0.00 0.00 WT1 +ATOM 6172 H2 TIP3W1817 13.391 5.910 38.390 0.00 0.00 WT1 +ATOM 6173 OH2 TIP3W1818 59.266 4.873 66.027 0.00 0.00 WT1 +ATOM 6174 H1 TIP3W1818 58.668 5.141 65.329 0.00 0.00 WT1 +ATOM 6175 H2 TIP3W1818 59.475 5.684 66.489 0.00 0.00 WT1 +ATOM 6176 OH2 TIP3W1819 6.848 31.853 29.811 0.00 0.00 WT1 +ATOM 6177 H1 TIP3W1819 7.329 31.557 30.584 0.00 0.00 WT1 +ATOM 6178 H2 TIP3W1819 6.854 31.100 29.221 0.00 0.00 WT1 +ATOM 6179 OH2 TIP3W1820 5.112 36.468 50.077 0.00 0.00 WT1 +ATOM 6180 H1 TIP3W1820 5.773 36.972 49.602 0.00 0.00 WT1 +ATOM 6181 H2 TIP3W1820 5.610 35.974 50.729 0.00 0.00 WT1 +ATOM 6182 OH2 TIP3W1821 50.612 7.513 56.474 0.00 0.00 WT1 +ATOM 6183 H1 TIP3W1821 50.104 6.826 56.905 0.00 0.00 WT1 +ATOM 6184 H2 TIP3W1821 50.376 8.315 56.942 0.00 0.00 WT1 +ATOM 6185 OH2 TIP3W1822 59.748 67.340 61.087 0.00 0.00 WT1 +ATOM 6186 H1 TIP3W1822 59.723 67.001 61.982 0.00 0.00 WT1 +ATOM 6187 H2 TIP3W1822 59.595 66.572 60.536 0.00 0.00 WT1 +ATOM 6188 OH2 TIP3W1823 23.772 0.862 39.603 0.00 0.00 WT1 +ATOM 6189 H1 TIP3W1823 23.296 0.244 40.158 0.00 0.00 WT1 +ATOM 6190 H2 TIP3W1823 24.693 0.624 39.713 0.00 0.00 WT1 +ATOM 6191 OH2 TIP3W1824 2.605 42.963 3.910 0.00 0.00 WT1 +ATOM 6192 H1 TIP3W1824 2.060 43.273 4.633 0.00 0.00 WT1 +ATOM 6193 H2 TIP3W1824 3.498 42.993 4.253 0.00 0.00 WT1 +ATOM 6194 OH2 TIP3W1825 67.486 13.641 30.471 0.00 0.00 WT1 +ATOM 6195 H1 TIP3W1825 67.722 12.715 30.526 0.00 0.00 WT1 +ATOM 6196 H2 TIP3W1825 68.222 14.100 30.876 0.00 0.00 WT1 +ATOM 6197 OH2 TIP3W1826 55.415 42.135 56.924 0.00 0.00 WT1 +ATOM 6198 H1 TIP3W1826 56.305 41.892 57.183 0.00 0.00 WT1 +ATOM 6199 H2 TIP3W1826 55.025 41.319 56.612 0.00 0.00 WT1 +ATOM 6200 OH2 TIP3W1827 48.271 39.800 65.320 0.00 0.00 WT1 +ATOM 6201 H1 TIP3W1827 49.000 40.370 65.072 0.00 0.00 WT1 +ATOM 6202 H2 TIP3W1827 48.596 39.310 66.075 0.00 0.00 WT1 +ATOM 6203 OH2 TIP3W1828 34.366 11.108 54.682 0.00 0.00 WT1 +ATOM 6204 H1 TIP3W1828 34.002 10.703 55.468 0.00 0.00 WT1 +ATOM 6205 H2 TIP3W1828 34.251 12.048 54.821 0.00 0.00 WT1 +ATOM 6206 OH2 TIP3W1829 42.728 11.733 46.078 0.00 0.00 WT1 +ATOM 6207 H1 TIP3W1829 42.140 11.556 46.812 0.00 0.00 WT1 +ATOM 6208 H2 TIP3W1829 43.603 11.732 46.466 0.00 0.00 WT1 +ATOM 6209 OH2 TIP3W1830 33.916 30.314 18.544 0.00 0.00 WT1 +ATOM 6210 H1 TIP3W1830 33.082 30.302 18.073 0.00 0.00 WT1 +ATOM 6211 H2 TIP3W1830 33.990 29.438 18.923 0.00 0.00 WT1 +ATOM 6212 OH2 TIP3W1831 33.523 62.371 70.138 0.00 0.00 WT1 +ATOM 6213 H1 TIP3W1831 32.989 62.893 69.539 0.00 0.00 WT1 +ATOM 6214 H2 TIP3W1831 33.620 61.526 69.697 0.00 0.00 WT1 +ATOM 6215 OH2 TIP3W1832 62.486 33.286 10.026 0.00 0.00 WT1 +ATOM 6216 H1 TIP3W1832 61.855 32.813 9.482 0.00 0.00 WT1 +ATOM 6217 H2 TIP3W1832 63.052 33.737 9.399 0.00 0.00 WT1 +ATOM 6218 OH2 TIP3W1833 33.403 49.728 25.848 0.00 0.00 WT1 +ATOM 6219 H1 TIP3W1833 33.168 50.462 26.416 0.00 0.00 WT1 +ATOM 6220 H2 TIP3W1833 32.921 49.888 25.037 0.00 0.00 WT1 +ATOM 6221 OH2 TIP3W1834 48.894 32.345 25.734 0.00 0.00 WT1 +ATOM 6222 H1 TIP3W1834 49.011 31.493 26.155 0.00 0.00 WT1 +ATOM 6223 H2 TIP3W1834 48.475 32.143 24.897 0.00 0.00 WT1 +ATOM 6224 OH2 TIP3W1835 52.124 52.293 65.583 0.00 0.00 WT1 +ATOM 6225 H1 TIP3W1835 52.189 51.410 65.220 0.00 0.00 WT1 +ATOM 6226 H2 TIP3W1835 51.253 52.327 65.979 0.00 0.00 WT1 +ATOM 6227 OH2 TIP3W1836 24.678 29.369 18.925 0.00 0.00 WT1 +ATOM 6228 H1 TIP3W1836 24.903 28.455 18.750 0.00 0.00 WT1 +ATOM 6229 H2 TIP3W1836 23.862 29.511 18.445 0.00 0.00 WT1 +ATOM 6230 OH2 TIP3W1837 67.517 21.407 57.736 0.00 0.00 WT1 +ATOM 6231 H1 TIP3W1837 66.860 21.791 57.156 0.00 0.00 WT1 +ATOM 6232 H2 TIP3W1837 68.164 22.102 57.859 0.00 0.00 WT1 +ATOM 6233 OH2 TIP3W1839 24.068 4.364 9.069 0.00 0.00 WT1 +ATOM 6234 H1 TIP3W1839 23.351 3.731 9.116 0.00 0.00 WT1 +ATOM 6235 H2 TIP3W1839 24.851 3.830 8.931 0.00 0.00 WT1 +ATOM 6236 OH2 TIP3W1840 30.817 56.539 8.663 0.00 0.00 WT1 +ATOM 6237 H1 TIP3W1840 31.147 55.774 9.134 0.00 0.00 WT1 +ATOM 6238 H2 TIP3W1840 31.547 56.813 8.108 0.00 0.00 WT1 +ATOM 6239 OH2 TIP3W1841 42.783 42.042 30.295 0.00 0.00 WT1 +ATOM 6240 H1 TIP3W1841 43.536 42.630 30.360 0.00 0.00 WT1 +ATOM 6241 H2 TIP3W1841 42.093 42.579 29.906 0.00 0.00 WT1 +ATOM 6242 OH2 TIP3W1842 32.032 60.528 1.717 0.00 0.00 WT1 +ATOM 6243 H1 TIP3W1842 32.218 61.277 2.283 0.00 0.00 WT1 +ATOM 6244 H2 TIP3W1842 32.535 60.698 0.920 0.00 0.00 WT1 +ATOM 6245 OH2 TIP3W1843 64.658 66.104 38.956 0.00 0.00 WT1 +ATOM 6246 H1 TIP3W1843 63.725 65.919 39.059 0.00 0.00 WT1 +ATOM 6247 H2 TIP3W1843 64.943 66.392 39.824 0.00 0.00 WT1 +ATOM 6248 OH2 TIP3W1844 28.793 5.335 8.774 0.00 0.00 WT1 +ATOM 6249 H1 TIP3W1844 28.160 6.012 9.011 0.00 0.00 WT1 +ATOM 6250 H2 TIP3W1844 28.388 4.873 8.040 0.00 0.00 WT1 +ATOM 6251 OH2 TIP3W1845 43.396 47.537 38.482 0.00 0.00 WT1 +ATOM 6252 H1 TIP3W1845 44.042 48.243 38.437 0.00 0.00 WT1 +ATOM 6253 H2 TIP3W1845 42.660 47.851 37.956 0.00 0.00 WT1 +ATOM 6254 OH2 TIP3W1846 70.031 23.656 47.889 0.00 0.00 WT1 +ATOM 6255 H1 TIP3W1846 69.609 24.409 47.476 0.00 0.00 WT1 +ATOM 6256 H2 TIP3W1846 70.898 23.615 47.486 0.00 0.00 WT1 +ATOM 6257 OH2 TIP3W1847 32.793 7.780 67.162 0.00 0.00 WT1 +ATOM 6258 H1 TIP3W1847 31.894 7.974 66.899 0.00 0.00 WT1 +ATOM 6259 H2 TIP3W1847 32.953 8.354 67.912 0.00 0.00 WT1 +ATOM 6260 OH2 TIP3W1848 16.725 7.590 50.601 0.00 0.00 WT1 +ATOM 6261 H1 TIP3W1848 17.425 7.863 50.007 0.00 0.00 WT1 +ATOM 6262 H2 TIP3W1848 16.567 8.355 51.154 0.00 0.00 WT1 +ATOM 6263 OH2 TIP3W1850 64.810 45.506 14.916 0.00 0.00 WT1 +ATOM 6264 H1 TIP3W1850 65.543 45.967 15.322 0.00 0.00 WT1 +ATOM 6265 H2 TIP3W1850 64.755 44.677 15.392 0.00 0.00 WT1 +ATOM 6266 OH2 TIP3W1851 14.875 16.545 34.033 0.00 0.00 WT1 +ATOM 6267 H1 TIP3W1851 15.319 17.385 34.141 0.00 0.00 WT1 +ATOM 6268 H2 TIP3W1851 15.564 15.944 33.748 0.00 0.00 WT1 +ATOM 6269 OH2 TIP3W1852 58.738 37.683 25.078 0.00 0.00 WT1 +ATOM 6270 H1 TIP3W1852 59.242 37.043 24.576 0.00 0.00 WT1 +ATOM 6271 H2 TIP3W1852 58.122 38.053 24.445 0.00 0.00 WT1 +ATOM 6272 OH2 TIP3W1853 18.112 10.677 1.071 0.00 0.00 WT1 +ATOM 6273 H1 TIP3W1853 18.915 10.880 0.591 0.00 0.00 WT1 +ATOM 6274 H2 TIP3W1853 17.411 11.042 0.532 0.00 0.00 WT1 +ATOM 6275 OH2 TIP3W1854 57.198 35.938 48.044 0.00 0.00 WT1 +ATOM 6276 H1 TIP3W1854 57.809 36.367 47.445 0.00 0.00 WT1 +ATOM 6277 H2 TIP3W1854 56.427 35.752 47.508 0.00 0.00 WT1 +ATOM 6278 OH2 TIP3W1855 17.341 21.610 12.466 0.00 0.00 WT1 +ATOM 6279 H1 TIP3W1855 16.961 22.486 12.532 0.00 0.00 WT1 +ATOM 6280 H2 TIP3W1855 16.618 21.056 12.171 0.00 0.00 WT1 +ATOM 6281 OH2 TIP3W1856 23.609 7.463 50.803 0.00 0.00 WT1 +ATOM 6282 H1 TIP3W1856 24.099 6.642 50.774 0.00 0.00 WT1 +ATOM 6283 H2 TIP3W1856 22.694 7.201 50.698 0.00 0.00 WT1 +ATOM 6284 OH2 TIP3W1857 68.121 55.828 64.966 0.00 0.00 WT1 +ATOM 6285 H1 TIP3W1857 68.788 55.859 65.652 0.00 0.00 WT1 +ATOM 6286 H2 TIP3W1857 68.333 55.043 64.461 0.00 0.00 WT1 +ATOM 6287 OH2 TIP3W1858 7.469 63.028 7.379 0.00 0.00 WT1 +ATOM 6288 H1 TIP3W1858 6.662 62.742 6.951 0.00 0.00 WT1 +ATOM 6289 H2 TIP3W1858 7.262 63.896 7.725 0.00 0.00 WT1 +ATOM 6290 OH2 TIP3W1859 40.462 32.067 63.456 0.00 0.00 WT1 +ATOM 6291 H1 TIP3W1859 40.384 32.684 64.184 0.00 0.00 WT1 +ATOM 6292 H2 TIP3W1859 41.404 31.947 63.343 0.00 0.00 WT1 +ATOM 6293 OH2 TIP3W1860 59.350 13.955 65.506 0.00 0.00 WT1 +ATOM 6294 H1 TIP3W1860 59.986 14.239 66.162 0.00 0.00 WT1 +ATOM 6295 H2 TIP3W1860 59.048 14.766 65.098 0.00 0.00 WT1 +ATOM 6296 OH2 TIP3W1861 45.440 20.573 63.712 0.00 0.00 WT1 +ATOM 6297 H1 TIP3W1861 44.970 20.268 62.936 0.00 0.00 WT1 +ATOM 6298 H2 TIP3W1861 44.987 21.377 63.966 0.00 0.00 WT1 +ATOM 6299 OH2 TIP3W1862 47.404 29.069 61.250 0.00 0.00 WT1 +ATOM 6300 H1 TIP3W1862 47.147 28.220 61.609 0.00 0.00 WT1 +ATOM 6301 H2 TIP3W1862 46.762 29.684 61.606 0.00 0.00 WT1 +ATOM 6302 OH2 TIP3W1863 8.647 40.808 3.045 0.00 0.00 WT1 +ATOM 6303 H1 TIP3W1863 9.074 41.508 2.550 0.00 0.00 WT1 +ATOM 6304 H2 TIP3W1863 9.157 40.024 2.841 0.00 0.00 WT1 +ATOM 6305 OH2 TIP3W1864 19.067 69.646 6.802 0.00 0.00 WT1 +ATOM 6306 H1 TIP3W1864 19.172 69.333 7.701 0.00 0.00 WT1 +ATOM 6307 H2 TIP3W1864 18.319 70.242 6.842 0.00 0.00 WT1 +ATOM 6308 OH2 TIP3W1865 10.109 2.421 51.639 0.00 0.00 WT1 +ATOM 6309 H1 TIP3W1865 10.705 2.834 51.014 0.00 0.00 WT1 +ATOM 6310 H2 TIP3W1865 9.374 3.031 51.708 0.00 0.00 WT1 +ATOM 6311 OH2 TIP3W1866 30.990 22.988 30.843 0.00 0.00 WT1 +ATOM 6312 H1 TIP3W1866 31.099 22.324 30.162 0.00 0.00 WT1 +ATOM 6313 H2 TIP3W1866 30.490 23.686 30.420 0.00 0.00 WT1 +ATOM 6314 OH2 TIP3W1867 49.150 59.087 40.047 0.00 0.00 WT1 +ATOM 6315 H1 TIP3W1867 49.204 59.994 39.745 0.00 0.00 WT1 +ATOM 6316 H2 TIP3W1867 49.936 58.964 40.579 0.00 0.00 WT1 +ATOM 6317 OH2 TIP3W1868 44.910 21.552 42.785 0.00 0.00 WT1 +ATOM 6318 H1 TIP3W1868 44.513 21.819 41.956 0.00 0.00 WT1 +ATOM 6319 H2 TIP3W1868 44.904 22.346 43.321 0.00 0.00 WT1 +ATOM 6320 OH2 TIP3W1869 36.618 67.413 12.671 0.00 0.00 WT1 +ATOM 6321 H1 TIP3W1869 35.780 67.297 13.118 0.00 0.00 WT1 +ATOM 6322 H2 TIP3W1869 36.445 68.080 12.006 0.00 0.00 WT1 +ATOM 6323 OH2 TIP3W1870 56.550 41.117 8.365 0.00 0.00 WT1 +ATOM 6324 H1 TIP3W1870 56.214 41.991 8.563 0.00 0.00 WT1 +ATOM 6325 H2 TIP3W1870 57.471 41.258 8.145 0.00 0.00 WT1 +ATOM 6326 OH2 TIP3W1871 52.772 7.110 22.397 0.00 0.00 WT1 +ATOM 6327 H1 TIP3W1871 51.975 7.378 22.854 0.00 0.00 WT1 +ATOM 6328 H2 TIP3W1871 52.562 7.210 21.469 0.00 0.00 WT1 +ATOM 6329 OH2 TIP3W1872 54.383 68.531 9.517 0.00 0.00 WT1 +ATOM 6330 H1 TIP3W1872 54.157 69.150 8.823 0.00 0.00 WT1 +ATOM 6331 H2 TIP3W1872 53.540 68.252 9.874 0.00 0.00 WT1 +ATOM 6332 OH2 TIP3W1873 70.057 56.448 60.887 0.00 0.00 WT1 +ATOM 6333 H1 TIP3W1873 70.461 56.022 61.643 0.00 0.00 WT1 +ATOM 6334 H2 TIP3W1873 70.762 56.510 60.242 0.00 0.00 WT1 +ATOM 6335 OH2 TIP3W1874 14.540 4.083 7.501 0.00 0.00 WT1 +ATOM 6336 H1 TIP3W1874 13.756 4.494 7.137 0.00 0.00 WT1 +ATOM 6337 H2 TIP3W1874 15.055 3.829 6.735 0.00 0.00 WT1 +ATOM 6338 OH2 TIP3W1875 47.738 55.205 49.637 0.00 0.00 WT1 +ATOM 6339 H1 TIP3W1875 47.905 55.763 50.397 0.00 0.00 WT1 +ATOM 6340 H2 TIP3W1875 47.360 54.407 50.005 0.00 0.00 WT1 +ATOM 6341 OH2 TIP3W1876 10.432 30.990 20.412 0.00 0.00 WT1 +ATOM 6342 H1 TIP3W1876 11.328 30.734 20.632 0.00 0.00 WT1 +ATOM 6343 H2 TIP3W1876 10.032 31.210 21.254 0.00 0.00 WT1 +ATOM 6344 OH2 TIP3W1877 39.488 33.084 15.678 0.00 0.00 WT1 +ATOM 6345 H1 TIP3W1877 39.181 33.403 16.526 0.00 0.00 WT1 +ATOM 6346 H2 TIP3W1877 40.443 33.124 15.738 0.00 0.00 WT1 +ATOM 6347 OH2 TIP3W1878 41.771 2.361 45.373 0.00 0.00 WT1 +ATOM 6348 H1 TIP3W1878 42.700 2.591 45.408 0.00 0.00 WT1 +ATOM 6349 H2 TIP3W1878 41.561 2.075 46.261 0.00 0.00 WT1 +ATOM 6350 OH2 TIP3W1879 62.759 49.168 60.102 0.00 0.00 WT1 +ATOM 6351 H1 TIP3W1879 61.979 49.605 60.443 0.00 0.00 WT1 +ATOM 6352 H2 TIP3W1879 62.664 49.214 59.151 0.00 0.00 WT1 +ATOM 6353 OH2 TIP3W1880 53.148 6.034 48.793 0.00 0.00 WT1 +ATOM 6354 H1 TIP3W1880 54.011 6.417 48.952 0.00 0.00 WT1 +ATOM 6355 H2 TIP3W1880 52.576 6.787 48.643 0.00 0.00 WT1 +ATOM 6356 OH2 TIP3W1881 23.044 58.699 58.241 0.00 0.00 WT1 +ATOM 6357 H1 TIP3W1881 22.098 58.571 58.320 0.00 0.00 WT1 +ATOM 6358 H2 TIP3W1881 23.387 58.497 59.111 0.00 0.00 WT1 +ATOM 6359 OH2 TIP3W1882 12.250 62.735 23.868 0.00 0.00 WT1 +ATOM 6360 H1 TIP3W1882 12.029 63.575 24.270 0.00 0.00 WT1 +ATOM 6361 H2 TIP3W1882 11.423 62.253 23.848 0.00 0.00 WT1 +ATOM 6362 OH2 TIP3W1883 23.617 66.751 6.120 0.00 0.00 WT1 +ATOM 6363 H1 TIP3W1883 23.324 65.904 5.784 0.00 0.00 WT1 +ATOM 6364 H2 TIP3W1883 24.201 67.089 5.442 0.00 0.00 WT1 +ATOM 6365 OH2 TIP3W1884 70.469 9.050 47.000 0.00 0.00 WT1 +ATOM 6366 H1 TIP3W1884 70.404 8.528 46.201 0.00 0.00 WT1 +ATOM 6367 H2 TIP3W1884 69.983 9.851 46.804 0.00 0.00 WT1 +ATOM 6368 OH2 TIP3W1885 22.930 4.184 34.748 0.00 0.00 WT1 +ATOM 6369 H1 TIP3W1885 22.847 4.216 33.795 0.00 0.00 WT1 +ATOM 6370 H2 TIP3W1885 22.083 3.859 35.052 0.00 0.00 WT1 +ATOM 6371 OH2 TIP3W1886 44.589 14.574 38.188 0.00 0.00 WT1 +ATOM 6372 H1 TIP3W1886 44.857 14.659 37.273 0.00 0.00 WT1 +ATOM 6373 H2 TIP3W1886 43.686 14.260 38.144 0.00 0.00 WT1 +ATOM 6374 OH2 TIP3W1887 24.495 60.442 56.723 0.00 0.00 WT1 +ATOM 6375 H1 TIP3W1887 23.799 61.036 57.006 0.00 0.00 WT1 +ATOM 6376 H2 TIP3W1887 24.186 59.573 56.978 0.00 0.00 WT1 +ATOM 6377 OH2 TIP3W1888 6.934 30.865 34.876 0.00 0.00 WT1 +ATOM 6378 H1 TIP3W1888 7.861 30.625 34.869 0.00 0.00 WT1 +ATOM 6379 H2 TIP3W1888 6.908 31.708 35.328 0.00 0.00 WT1 +ATOM 6380 OH2 TIP3W1889 61.861 53.346 43.834 0.00 0.00 WT1 +ATOM 6381 H1 TIP3W1889 62.141 53.386 44.748 0.00 0.00 WT1 +ATOM 6382 H2 TIP3W1889 61.226 54.057 43.746 0.00 0.00 WT1 +ATOM 6383 OH2 TIP3W1890 39.168 18.086 14.623 0.00 0.00 WT1 +ATOM 6384 H1 TIP3W1890 40.103 18.002 14.433 0.00 0.00 WT1 +ATOM 6385 H2 TIP3W1890 39.126 18.194 15.573 0.00 0.00 WT1 +ATOM 6386 OH2 TIP3W1891 26.289 65.314 9.501 0.00 0.00 WT1 +ATOM 6387 H1 TIP3W1891 27.100 65.801 9.643 0.00 0.00 WT1 +ATOM 6388 H2 TIP3W1891 26.077 65.464 8.580 0.00 0.00 WT1 +ATOM 6389 OH2 TIP3W1892 48.598 35.134 13.526 0.00 0.00 WT1 +ATOM 6390 H1 TIP3W1892 48.044 35.828 13.170 0.00 0.00 WT1 +ATOM 6391 H2 TIP3W1892 47.982 34.458 13.812 0.00 0.00 WT1 +ATOM 6392 OH2 TIP3W1893 50.586 34.990 57.563 0.00 0.00 WT1 +ATOM 6393 H1 TIP3W1893 50.747 34.844 56.631 0.00 0.00 WT1 +ATOM 6394 H2 TIP3W1893 51.250 35.629 57.823 0.00 0.00 WT1 +ATOM 6395 OH2 TIP3W1894 20.412 54.772 69.732 0.00 0.00 WT1 +ATOM 6396 H1 TIP3W1894 19.770 54.075 69.868 0.00 0.00 WT1 +ATOM 6397 H2 TIP3W1894 21.188 54.480 70.211 0.00 0.00 WT1 +ATOM 6398 OH2 TIP3W1895 12.541 30.193 28.825 0.00 0.00 WT1 +ATOM 6399 H1 TIP3W1895 12.261 29.498 28.229 0.00 0.00 WT1 +ATOM 6400 H2 TIP3W1895 13.140 30.728 28.304 0.00 0.00 WT1 +ATOM 6401 OH2 TIP3W1896 8.596 15.984 39.531 0.00 0.00 WT1 +ATOM 6402 H1 TIP3W1896 9.022 15.983 40.388 0.00 0.00 WT1 +ATOM 6403 H2 TIP3W1896 9.144 16.555 38.992 0.00 0.00 WT1 +ATOM 6404 OH2 TIP3W1897 26.051 66.746 37.508 0.00 0.00 WT1 +ATOM 6405 H1 TIP3W1897 25.676 67.215 38.254 0.00 0.00 WT1 +ATOM 6406 H2 TIP3W1897 26.898 67.168 37.361 0.00 0.00 WT1 +ATOM 6407 OH2 TIP3W1898 51.376 47.608 6.491 0.00 0.00 WT1 +ATOM 6408 H1 TIP3W1898 51.215 46.943 7.160 0.00 0.00 WT1 +ATOM 6409 H2 TIP3W1898 50.783 48.325 6.717 0.00 0.00 WT1 +ATOM 6410 OH2 TIP3W1899 16.240 28.835 30.064 0.00 0.00 WT1 +ATOM 6411 H1 TIP3W1899 17.192 28.788 30.147 0.00 0.00 WT1 +ATOM 6412 H2 TIP3W1899 15.958 29.356 30.815 0.00 0.00 WT1 +ATOM 6413 OH2 TIP3W1900 42.659 26.488 66.398 0.00 0.00 WT1 +ATOM 6414 H1 TIP3W1900 41.768 26.162 66.525 0.00 0.00 WT1 +ATOM 6415 H2 TIP3W1900 42.551 27.280 65.870 0.00 0.00 WT1 +ATOM 6416 OH2 TIP3W1901 61.762 4.586 15.997 0.00 0.00 WT1 +ATOM 6417 H1 TIP3W1901 62.208 4.741 16.830 0.00 0.00 WT1 +ATOM 6418 H2 TIP3W1901 60.910 4.226 16.245 0.00 0.00 WT1 +ATOM 6419 OH2 TIP3W1902 61.859 52.939 31.902 0.00 0.00 WT1 +ATOM 6420 H1 TIP3W1902 61.350 52.473 32.565 0.00 0.00 WT1 +ATOM 6421 H2 TIP3W1902 61.711 52.446 31.095 0.00 0.00 WT1 +ATOM 6422 OH2 TIP3W1903 10.427 68.190 25.671 0.00 0.00 WT1 +ATOM 6423 H1 TIP3W1903 11.368 68.293 25.529 0.00 0.00 WT1 +ATOM 6424 H2 TIP3W1903 10.240 68.728 26.440 0.00 0.00 WT1 +ATOM 6425 OH2 TIP3W1904 46.627 5.781 37.193 0.00 0.00 WT1 +ATOM 6426 H1 TIP3W1904 46.339 4.993 36.731 0.00 0.00 WT1 +ATOM 6427 H2 TIP3W1904 47.578 5.788 37.085 0.00 0.00 WT1 +ATOM 6428 OH2 TIP3W1905 11.490 27.595 22.314 0.00 0.00 WT1 +ATOM 6429 H1 TIP3W1905 10.567 27.390 22.466 0.00 0.00 WT1 +ATOM 6430 H2 TIP3W1905 11.770 28.045 23.111 0.00 0.00 WT1 +ATOM 6431 OH2 TIP3W1906 5.413 34.949 55.210 0.00 0.00 WT1 +ATOM 6432 H1 TIP3W1906 5.390 35.892 55.046 0.00 0.00 WT1 +ATOM 6433 H2 TIP3W1906 5.299 34.868 56.157 0.00 0.00 WT1 +ATOM 6434 OH2 TIP3W1907 54.188 42.077 53.368 0.00 0.00 WT1 +ATOM 6435 H1 TIP3W1907 53.273 42.315 53.514 0.00 0.00 WT1 +ATOM 6436 H2 TIP3W1907 54.210 41.127 53.479 0.00 0.00 WT1 +ATOM 6437 OH2 TIP3W1908 3.826 59.158 12.504 0.00 0.00 WT1 +ATOM 6438 H1 TIP3W1908 3.889 59.436 11.590 0.00 0.00 WT1 +ATOM 6439 H2 TIP3W1908 3.364 59.872 12.941 0.00 0.00 WT1 +ATOM 6440 OH2 TIP3W1909 55.405 1.263 30.218 0.00 0.00 WT1 +ATOM 6441 H1 TIP3W1909 55.862 1.542 31.011 0.00 0.00 WT1 +ATOM 6442 H2 TIP3W1909 54.484 1.217 30.475 0.00 0.00 WT1 +ATOM 6443 OH2 TIP3W1910 48.025 3.441 46.782 0.00 0.00 WT1 +ATOM 6444 H1 TIP3W1910 47.123 3.376 47.096 0.00 0.00 WT1 +ATOM 6445 H2 TIP3W1910 47.944 3.477 45.829 0.00 0.00 WT1 +ATOM 6446 OH2 TIP3W1911 4.182 61.320 65.061 0.00 0.00 WT1 +ATOM 6447 H1 TIP3W1911 3.676 62.019 64.647 0.00 0.00 WT1 +ATOM 6448 H2 TIP3W1911 4.641 61.749 65.782 0.00 0.00 WT1 +ATOM 6449 OH2 TIP3W1912 62.639 49.902 0.630 0.00 0.00 WT1 +ATOM 6450 H1 TIP3W1912 62.223 50.732 0.863 0.00 0.00 WT1 +ATOM 6451 H2 TIP3W1912 63.136 49.655 1.410 0.00 0.00 WT1 +ATOM 6452 OH2 TIP3W1913 25.053 48.534 53.274 0.00 0.00 WT1 +ATOM 6453 H1 TIP3W1913 25.250 48.757 54.184 0.00 0.00 WT1 +ATOM 6454 H2 TIP3W1913 24.307 49.089 53.046 0.00 0.00 WT1 +ATOM 6455 OH2 TIP3W1914 18.287 20.260 15.133 0.00 0.00 WT1 +ATOM 6456 H1 TIP3W1914 17.736 20.839 14.607 0.00 0.00 WT1 +ATOM 6457 H2 TIP3W1914 19.055 20.097 14.585 0.00 0.00 WT1 +ATOM 6458 OH2 TIP3W1915 70.490 5.583 33.324 0.00 0.00 WT1 +ATOM 6459 H1 TIP3W1915 70.794 4.837 32.807 0.00 0.00 WT1 +ATOM 6460 H2 TIP3W1915 69.976 5.191 34.031 0.00 0.00 WT1 +ATOM 6461 OH2 TIP3W1916 15.276 55.089 26.941 0.00 0.00 WT1 +ATOM 6462 H1 TIP3W1916 14.831 54.551 26.286 0.00 0.00 WT1 +ATOM 6463 H2 TIP3W1916 15.148 54.619 27.765 0.00 0.00 WT1 +ATOM 6464 OH2 TIP3W1917 34.539 50.243 2.176 0.00 0.00 WT1 +ATOM 6465 H1 TIP3W1917 33.834 50.807 2.493 0.00 0.00 WT1 +ATOM 6466 H2 TIP3W1917 34.136 49.721 1.483 0.00 0.00 WT1 +ATOM 6467 OH2 TIP3W1918 24.711 7.293 36.054 0.00 0.00 WT1 +ATOM 6468 H1 TIP3W1918 24.845 8.011 36.672 0.00 0.00 WT1 +ATOM 6469 H2 TIP3W1918 23.986 7.584 35.502 0.00 0.00 WT1 +ATOM 6470 OH2 TIP3W1919 36.319 38.803 16.503 0.00 0.00 WT1 +ATOM 6471 H1 TIP3W1919 36.382 39.757 16.540 0.00 0.00 WT1 +ATOM 6472 H2 TIP3W1919 35.627 38.583 17.126 0.00 0.00 WT1 +ATOM 6473 OH2 TIP3W1920 47.221 14.316 36.970 0.00 0.00 WT1 +ATOM 6474 H1 TIP3W1920 47.455 13.395 36.855 0.00 0.00 WT1 +ATOM 6475 H2 TIP3W1920 46.506 14.305 37.606 0.00 0.00 WT1 +ATOM 6476 OH2 TIP3W1921 0.880 13.540 24.299 0.00 0.00 WT1 +ATOM 6477 H1 TIP3W1921 1.025 12.937 25.029 0.00 0.00 WT1 +ATOM 6478 H2 TIP3W1921 0.586 12.980 23.580 0.00 0.00 WT1 +ATOM 6479 OH2 TIP3W1922 55.001 16.733 7.717 0.00 0.00 WT1 +ATOM 6480 H1 TIP3W1922 54.254 16.141 7.810 0.00 0.00 WT1 +ATOM 6481 H2 TIP3W1922 54.710 17.551 8.120 0.00 0.00 WT1 +ATOM 6482 OH2 TIP3W1923 23.164 14.792 55.503 0.00 0.00 WT1 +ATOM 6483 H1 TIP3W1923 23.212 15.519 56.124 0.00 0.00 WT1 +ATOM 6484 H2 TIP3W1923 23.148 14.008 56.052 0.00 0.00 WT1 +ATOM 6485 OH2 TIP3W1924 12.146 38.882 30.344 0.00 0.00 WT1 +ATOM 6486 H1 TIP3W1924 12.224 37.929 30.400 0.00 0.00 WT1 +ATOM 6487 H2 TIP3W1924 13.030 39.183 30.134 0.00 0.00 WT1 +ATOM 6488 OH2 TIP3W1925 52.885 55.453 41.292 0.00 0.00 WT1 +ATOM 6489 H1 TIP3W1925 52.924 54.538 41.013 0.00 0.00 WT1 +ATOM 6490 H2 TIP3W1925 52.451 55.906 40.569 0.00 0.00 WT1 +ATOM 6491 OH2 TIP3W1926 54.228 20.924 11.409 0.00 0.00 WT1 +ATOM 6492 H1 TIP3W1926 54.956 20.418 11.768 0.00 0.00 WT1 +ATOM 6493 H2 TIP3W1926 53.459 20.612 11.886 0.00 0.00 WT1 +ATOM 6494 OH2 TIP3W1927 41.871 63.980 50.809 0.00 0.00 WT1 +ATOM 6495 H1 TIP3W1927 42.536 64.217 50.163 0.00 0.00 WT1 +ATOM 6496 H2 TIP3W1927 41.350 63.301 50.379 0.00 0.00 WT1 +ATOM 6497 OH2 TIP3W1928 61.176 60.494 52.093 0.00 0.00 WT1 +ATOM 6498 H1 TIP3W1928 61.095 61.198 51.450 0.00 0.00 WT1 +ATOM 6499 H2 TIP3W1928 62.098 60.509 52.350 0.00 0.00 WT1 +ATOM 6500 OH2 TIP3W1929 52.802 12.478 11.637 0.00 0.00 WT1 +ATOM 6501 H1 TIP3W1929 51.865 12.370 11.474 0.00 0.00 WT1 +ATOM 6502 H2 TIP3W1929 53.099 11.612 11.917 0.00 0.00 WT1 +ATOM 6503 OH2 TIP3W1930 70.173 53.726 29.871 0.00 0.00 WT1 +ATOM 6504 H1 TIP3W1930 70.403 53.205 29.102 0.00 0.00 WT1 +ATOM 6505 H2 TIP3W1930 70.219 53.110 30.602 0.00 0.00 WT1 +ATOM 6506 OH2 TIP3W1931 28.968 11.083 16.570 0.00 0.00 WT1 +ATOM 6507 H1 TIP3W1931 29.664 11.544 17.039 0.00 0.00 WT1 +ATOM 6508 H2 TIP3W1931 28.164 11.336 17.023 0.00 0.00 WT1 +ATOM 6509 OH2 TIP3W1932 34.411 69.227 49.241 0.00 0.00 WT1 +ATOM 6510 H1 TIP3W1932 34.376 68.299 49.010 0.00 0.00 WT1 +ATOM 6511 H2 TIP3W1932 33.565 69.577 48.959 0.00 0.00 WT1 +ATOM 6512 OH2 TIP3W1933 16.886 16.203 58.063 0.00 0.00 WT1 +ATOM 6513 H1 TIP3W1933 16.608 16.531 57.208 0.00 0.00 WT1 +ATOM 6514 H2 TIP3W1933 16.231 16.540 58.674 0.00 0.00 WT1 +ATOM 6515 OH2 TIP3W1934 70.702 19.145 66.859 0.00 0.00 WT1 +ATOM 6516 H1 TIP3W1934 70.416 18.799 66.014 0.00 0.00 WT1 +ATOM 6517 H2 TIP3W1934 70.756 20.092 66.725 0.00 0.00 WT1 +ATOM 6518 OH2 TIP3W1935 5.741 9.895 6.193 0.00 0.00 WT1 +ATOM 6519 H1 TIP3W1935 6.009 10.299 7.019 0.00 0.00 WT1 +ATOM 6520 H2 TIP3W1935 5.393 10.620 5.673 0.00 0.00 WT1 +ATOM 6521 OH2 TIP3W1936 32.730 48.410 15.499 0.00 0.00 WT1 +ATOM 6522 H1 TIP3W1936 32.084 47.704 15.463 0.00 0.00 WT1 +ATOM 6523 H2 TIP3W1936 32.634 48.779 16.377 0.00 0.00 WT1 +ATOM 6524 OH2 TIP3W1937 44.656 18.672 27.123 0.00 0.00 WT1 +ATOM 6525 H1 TIP3W1937 45.493 18.901 26.718 0.00 0.00 WT1 +ATOM 6526 H2 TIP3W1937 44.146 18.279 26.415 0.00 0.00 WT1 +ATOM 6527 OH2 TIP3W1938 56.340 49.110 53.653 0.00 0.00 WT1 +ATOM 6528 H1 TIP3W1938 57.051 48.579 54.011 0.00 0.00 WT1 +ATOM 6529 H2 TIP3W1938 56.723 49.980 53.538 0.00 0.00 WT1 +ATOM 6530 OH2 TIP3W1939 9.812 50.359 44.506 0.00 0.00 WT1 +ATOM 6531 H1 TIP3W1939 9.309 49.739 43.978 0.00 0.00 WT1 +ATOM 6532 H2 TIP3W1939 10.018 49.878 45.308 0.00 0.00 WT1 +ATOM 6533 OH2 TIP3W1940 61.189 67.011 48.705 0.00 0.00 WT1 +ATOM 6534 H1 TIP3W1940 61.915 66.554 48.280 0.00 0.00 WT1 +ATOM 6535 H2 TIP3W1940 60.603 67.250 47.987 0.00 0.00 WT1 +ATOM 6536 OH2 TIP3W1941 45.085 43.709 44.256 0.00 0.00 WT1 +ATOM 6537 H1 TIP3W1941 45.224 42.862 43.833 0.00 0.00 WT1 +ATOM 6538 H2 TIP3W1941 45.962 44.082 44.341 0.00 0.00 WT1 +ATOM 6539 OH2 TIP3W1942 56.075 50.414 35.242 0.00 0.00 WT1 +ATOM 6540 H1 TIP3W1942 56.557 51.039 35.784 0.00 0.00 WT1 +ATOM 6541 H2 TIP3W1942 56.066 50.810 34.371 0.00 0.00 WT1 +ATOM 6542 OH2 TIP3W1943 43.530 40.302 17.618 0.00 0.00 WT1 +ATOM 6543 H1 TIP3W1943 44.448 40.542 17.491 0.00 0.00 WT1 +ATOM 6544 H2 TIP3W1943 43.449 39.440 17.211 0.00 0.00 WT1 +ATOM 6545 OH2 TIP3W1944 37.894 20.975 23.218 0.00 0.00 WT1 +ATOM 6546 H1 TIP3W1944 37.879 20.893 24.171 0.00 0.00 WT1 +ATOM 6547 H2 TIP3W1944 38.703 20.537 22.953 0.00 0.00 WT1 +ATOM 6548 OH2 TIP3W1945 3.095 20.150 15.783 0.00 0.00 WT1 +ATOM 6549 H1 TIP3W1945 2.831 21.070 15.801 0.00 0.00 WT1 +ATOM 6550 H2 TIP3W1945 2.539 19.728 16.438 0.00 0.00 WT1 +ATOM 6551 OH2 TIP3W1946 33.527 14.528 6.507 0.00 0.00 WT1 +ATOM 6552 H1 TIP3W1946 32.635 14.240 6.313 0.00 0.00 WT1 +ATOM 6553 H2 TIP3W1946 33.421 15.405 6.877 0.00 0.00 WT1 +ATOM 6554 OH2 TIP3W1947 26.013 35.783 38.880 0.00 0.00 WT1 +ATOM 6555 H1 TIP3W1947 25.882 36.690 38.604 0.00 0.00 WT1 +ATOM 6556 H2 TIP3W1947 25.218 35.329 38.599 0.00 0.00 WT1 +ATOM 6557 OH2 TIP3W1948 45.605 47.595 56.432 0.00 0.00 WT1 +ATOM 6558 H1 TIP3W1948 45.163 48.436 56.549 0.00 0.00 WT1 +ATOM 6559 H2 TIP3W1948 46.231 47.750 55.724 0.00 0.00 WT1 +ATOM 6560 OH2 TIP3W1949 10.004 69.960 27.911 0.00 0.00 WT1 +ATOM 6561 H1 TIP3W1949 9.419 70.714 27.834 0.00 0.00 WT1 +ATOM 6562 H2 TIP3W1949 9.420 69.218 28.062 0.00 0.00 WT1 +ATOM 6563 OH2 TIP3W1950 58.990 9.382 13.839 0.00 0.00 WT1 +ATOM 6564 H1 TIP3W1950 59.236 10.079 14.448 0.00 0.00 WT1 +ATOM 6565 H2 TIP3W1950 58.262 8.934 14.270 0.00 0.00 WT1 +ATOM 6566 OH2 TIP3W1951 69.377 21.390 12.398 0.00 0.00 WT1 +ATOM 6567 H1 TIP3W1951 68.614 21.806 11.996 0.00 0.00 WT1 +ATOM 6568 H2 TIP3W1951 69.385 21.723 13.296 0.00 0.00 WT1 +ATOM 6569 OH2 TIP3W1952 59.412 16.848 1.794 0.00 0.00 WT1 +ATOM 6570 H1 TIP3W1952 59.119 16.917 2.703 0.00 0.00 WT1 +ATOM 6571 H2 TIP3W1952 58.801 17.398 1.303 0.00 0.00 WT1 +ATOM 6572 OH2 TIP3W1953 50.265 63.372 12.673 0.00 0.00 WT1 +ATOM 6573 H1 TIP3W1953 49.919 63.991 12.031 0.00 0.00 WT1 +ATOM 6574 H2 TIP3W1953 49.945 63.696 13.515 0.00 0.00 WT1 +ATOM 6575 OH2 TIP3W1954 56.278 45.056 34.276 0.00 0.00 WT1 +ATOM 6576 H1 TIP3W1954 55.425 44.941 33.857 0.00 0.00 WT1 +ATOM 6577 H2 TIP3W1954 56.128 44.829 35.193 0.00 0.00 WT1 +ATOM 6578 OH2 TIP3W1955 58.704 1.944 1.606 0.00 0.00 WT1 +ATOM 6579 H1 TIP3W1955 58.061 1.821 2.304 0.00 0.00 WT1 +ATOM 6580 H2 TIP3W1955 59.134 1.093 1.522 0.00 0.00 WT1 +ATOM 6581 OH2 TIP3W1956 21.164 2.458 1.557 0.00 0.00 WT1 +ATOM 6582 H1 TIP3W1956 20.843 1.785 2.156 0.00 0.00 WT1 +ATOM 6583 H2 TIP3W1956 21.726 3.013 2.098 0.00 0.00 WT1 +ATOM 6584 OH2 TIP3W1957 31.265 28.608 62.319 0.00 0.00 WT1 +ATOM 6585 H1 TIP3W1957 31.963 27.998 62.080 0.00 0.00 WT1 +ATOM 6586 H2 TIP3W1957 30.488 28.271 61.874 0.00 0.00 WT1 +ATOM 6587 OH2 TIP3W1958 25.499 18.473 3.848 0.00 0.00 WT1 +ATOM 6588 H1 TIP3W1958 26.329 18.257 4.273 0.00 0.00 WT1 +ATOM 6589 H2 TIP3W1958 25.123 19.163 4.394 0.00 0.00 WT1 +ATOM 6590 OH2 TIP3W1959 3.634 49.157 32.559 0.00 0.00 WT1 +ATOM 6591 H1 TIP3W1959 3.884 50.080 32.544 0.00 0.00 WT1 +ATOM 6592 H2 TIP3W1959 4.213 48.740 31.921 0.00 0.00 WT1 +ATOM 6593 OH2 TIP3W1960 21.543 33.451 31.715 0.00 0.00 WT1 +ATOM 6594 H1 TIP3W1960 21.414 33.700 30.800 0.00 0.00 WT1 +ATOM 6595 H2 TIP3W1960 20.658 33.394 32.075 0.00 0.00 WT1 +ATOM 6596 OH2 TIP3W1961 12.719 29.480 60.446 0.00 0.00 WT1 +ATOM 6597 H1 TIP3W1961 12.386 28.706 60.901 0.00 0.00 WT1 +ATOM 6598 H2 TIP3W1961 12.249 30.213 60.843 0.00 0.00 WT1 +ATOM 6599 OH2 TIP3W1962 20.530 18.837 50.610 0.00 0.00 WT1 +ATOM 6600 H1 TIP3W1962 19.946 18.168 50.968 0.00 0.00 WT1 +ATOM 6601 H2 TIP3W1962 20.318 19.629 51.103 0.00 0.00 WT1 +ATOM 6602 OH2 TIP3W1963 57.444 37.836 61.610 0.00 0.00 WT1 +ATOM 6603 H1 TIP3W1963 57.037 38.455 62.217 0.00 0.00 WT1 +ATOM 6604 H2 TIP3W1963 56.962 37.019 61.741 0.00 0.00 WT1 +ATOM 6605 OH2 TIP3W1964 58.230 9.889 49.332 0.00 0.00 WT1 +ATOM 6606 H1 TIP3W1964 57.316 10.001 49.071 0.00 0.00 WT1 +ATOM 6607 H2 TIP3W1964 58.356 8.941 49.363 0.00 0.00 WT1 +ATOM 6608 OH2 TIP3W1965 39.432 22.441 53.399 0.00 0.00 WT1 +ATOM 6609 H1 TIP3W1965 40.160 22.159 53.953 0.00 0.00 WT1 +ATOM 6610 H2 TIP3W1965 39.407 21.799 52.690 0.00 0.00 WT1 +ATOM 6611 OH2 TIP3W1966 54.589 36.492 54.478 0.00 0.00 WT1 +ATOM 6612 H1 TIP3W1966 54.158 35.821 55.007 0.00 0.00 WT1 +ATOM 6613 H2 TIP3W1966 54.083 36.518 53.666 0.00 0.00 WT1 +ATOM 6614 OH2 TIP3W1967 57.880 15.596 4.466 0.00 0.00 WT1 +ATOM 6615 H1 TIP3W1967 57.095 15.880 3.999 0.00 0.00 WT1 +ATOM 6616 H2 TIP3W1967 57.554 15.252 5.298 0.00 0.00 WT1 +ATOM 6617 OH2 TIP3W1968 6.265 19.689 18.166 0.00 0.00 WT1 +ATOM 6618 H1 TIP3W1968 5.730 20.481 18.122 0.00 0.00 WT1 +ATOM 6619 H2 TIP3W1968 6.076 19.319 19.028 0.00 0.00 WT1 +ATOM 6620 OH2 TIP3W1969 65.336 2.842 11.032 0.00 0.00 WT1 +ATOM 6621 H1 TIP3W1969 64.474 2.893 10.619 0.00 0.00 WT1 +ATOM 6622 H2 TIP3W1969 65.720 2.037 10.685 0.00 0.00 WT1 +ATOM 6623 OH2 TIP3W1970 67.584 37.435 39.785 0.00 0.00 WT1 +ATOM 6624 H1 TIP3W1970 67.824 37.435 40.712 0.00 0.00 WT1 +ATOM 6625 H2 TIP3W1970 67.251 38.317 39.623 0.00 0.00 WT1 +ATOM 6626 OH2 TIP3W1972 10.266 41.529 9.499 0.00 0.00 WT1 +ATOM 6627 H1 TIP3W1972 10.207 40.733 8.971 0.00 0.00 WT1 +ATOM 6628 H2 TIP3W1972 9.400 41.929 9.428 0.00 0.00 WT1 +ATOM 6629 OH2 TIP3W1973 48.961 8.273 45.843 0.00 0.00 WT1 +ATOM 6630 H1 TIP3W1973 49.703 7.800 45.466 0.00 0.00 WT1 +ATOM 6631 H2 TIP3W1973 48.234 7.652 45.802 0.00 0.00 WT1 +ATOM 6632 OH2 TIP3W1974 50.002 68.374 58.057 0.00 0.00 WT1 +ATOM 6633 H1 TIP3W1974 50.720 67.779 57.842 0.00 0.00 WT1 +ATOM 6634 H2 TIP3W1974 50.230 69.193 57.618 0.00 0.00 WT1 +ATOM 6635 OH2 TIP3W1975 67.051 20.486 62.903 0.00 0.00 WT1 +ATOM 6636 H1 TIP3W1975 66.978 20.522 61.950 0.00 0.00 WT1 +ATOM 6637 H2 TIP3W1975 67.906 20.872 63.094 0.00 0.00 WT1 +ATOM 6638 OH2 TIP3W1976 26.224 53.383 65.526 0.00 0.00 WT1 +ATOM 6639 H1 TIP3W1976 25.588 53.072 64.881 0.00 0.00 WT1 +ATOM 6640 H2 TIP3W1976 27.031 53.506 65.028 0.00 0.00 WT1 +ATOM 6641 OH2 TIP3W1977 45.460 3.896 35.404 0.00 0.00 WT1 +ATOM 6642 H1 TIP3W1977 44.619 3.492 35.618 0.00 0.00 WT1 +ATOM 6643 H2 TIP3W1977 45.379 4.144 34.483 0.00 0.00 WT1 +ATOM 6644 OH2 TIP3W1978 61.933 60.190 8.433 0.00 0.00 WT1 +ATOM 6645 H1 TIP3W1978 61.201 59.576 8.374 0.00 0.00 WT1 +ATOM 6646 H2 TIP3W1978 61.812 60.627 9.276 0.00 0.00 WT1 +ATOM 6647 OH2 TIP3W1979 51.192 49.859 52.955 0.00 0.00 WT1 +ATOM 6648 H1 TIP3W1979 51.297 50.771 53.227 0.00 0.00 WT1 +ATOM 6649 H2 TIP3W1979 51.863 49.384 53.445 0.00 0.00 WT1 +ATOM 6650 OH2 TIP3W1980 37.463 51.592 32.823 0.00 0.00 WT1 +ATOM 6651 H1 TIP3W1980 37.239 51.136 33.634 0.00 0.00 WT1 +ATOM 6652 H2 TIP3W1980 36.758 52.229 32.704 0.00 0.00 WT1 +ATOM 6653 OH2 TIP3W1981 15.711 39.304 18.345 0.00 0.00 WT1 +ATOM 6654 H1 TIP3W1981 15.365 39.074 19.207 0.00 0.00 WT1 +ATOM 6655 H2 TIP3W1981 15.924 38.463 17.941 0.00 0.00 WT1 +ATOM 6656 OH2 TIP3W1982 62.016 55.719 29.318 0.00 0.00 WT1 +ATOM 6657 H1 TIP3W1982 61.127 55.692 29.672 0.00 0.00 WT1 +ATOM 6658 H2 TIP3W1982 62.123 54.877 28.874 0.00 0.00 WT1 +ATOM 6659 OH2 TIP3W1983 19.987 6.925 55.744 0.00 0.00 WT1 +ATOM 6660 H1 TIP3W1983 19.180 6.497 55.457 0.00 0.00 WT1 +ATOM 6661 H2 TIP3W1983 19.992 6.816 56.695 0.00 0.00 WT1 +ATOM 6662 OH2 TIP3W1984 70.569 33.406 34.214 0.00 0.00 WT1 +ATOM 6663 H1 TIP3W1984 70.763 32.477 34.337 0.00 0.00 WT1 +ATOM 6664 H2 TIP3W1984 70.101 33.660 35.010 0.00 0.00 WT1 +ATOM 6665 OH2 TIP3W1986 29.837 0.409 56.666 0.00 0.00 WT1 +ATOM 6666 H1 TIP3W1986 29.816 0.872 55.829 0.00 0.00 WT1 +ATOM 6667 H2 TIP3W1986 28.966 0.018 56.747 0.00 0.00 WT1 +ATOM 6668 OH2 TIP3W1987 40.156 5.209 45.176 0.00 0.00 WT1 +ATOM 6669 H1 TIP3W1987 39.822 5.227 46.073 0.00 0.00 WT1 +ATOM 6670 H2 TIP3W1987 40.989 5.679 45.222 0.00 0.00 WT1 +ATOM 6671 OH2 TIP3W1988 47.792 7.839 1.617 0.00 0.00 WT1 +ATOM 6672 H1 TIP3W1988 47.928 8.127 0.714 0.00 0.00 WT1 +ATOM 6673 H2 TIP3W1988 47.429 6.957 1.536 0.00 0.00 WT1 +ATOM 6674 OH2 TIP3W1989 67.903 13.589 69.202 0.00 0.00 WT1 +ATOM 6675 H1 TIP3W1989 68.189 13.719 70.107 0.00 0.00 WT1 +ATOM 6676 H2 TIP3W1989 67.076 14.067 69.141 0.00 0.00 WT1 +ATOM 6677 OH2 TIP3W1990 32.433 66.858 49.516 0.00 0.00 WT1 +ATOM 6678 H1 TIP3W1990 32.288 66.276 48.770 0.00 0.00 WT1 +ATOM 6679 H2 TIP3W1990 31.593 67.300 49.642 0.00 0.00 WT1 +ATOM 6680 OH2 TIP3W1991 49.053 43.390 11.537 0.00 0.00 WT1 +ATOM 6681 H1 TIP3W1991 49.538 43.917 12.172 0.00 0.00 WT1 +ATOM 6682 H2 TIP3W1991 49.621 42.638 11.367 0.00 0.00 WT1 +ATOM 6683 OH2 TIP3W1992 22.874 28.203 34.720 0.00 0.00 WT1 +ATOM 6684 H1 TIP3W1992 23.555 28.332 34.059 0.00 0.00 WT1 +ATOM 6685 H2 TIP3W1992 23.098 27.371 35.136 0.00 0.00 WT1 +ATOM 6686 OH2 TIP3W1993 51.142 54.828 33.719 0.00 0.00 WT1 +ATOM 6687 H1 TIP3W1993 50.421 55.136 34.269 0.00 0.00 WT1 +ATOM 6688 H2 TIP3W1993 50.768 54.779 32.839 0.00 0.00 WT1 +ATOM 6689 OH2 TIP3W1994 47.676 19.976 60.852 0.00 0.00 WT1 +ATOM 6690 H1 TIP3W1994 47.641 19.215 60.273 0.00 0.00 WT1 +ATOM 6691 H2 TIP3W1994 48.082 20.662 60.323 0.00 0.00 WT1 +ATOM 6692 OH2 TIP3W1995 57.596 64.152 61.400 0.00 0.00 WT1 +ATOM 6693 H1 TIP3W1995 57.627 64.305 62.344 0.00 0.00 WT1 +ATOM 6694 H2 TIP3W1995 56.886 63.521 61.282 0.00 0.00 WT1 +ATOM 6695 OH2 TIP3W1996 30.850 41.528 23.071 0.00 0.00 WT1 +ATOM 6696 H1 TIP3W1996 29.965 41.513 23.436 0.00 0.00 WT1 +ATOM 6697 H2 TIP3W1996 30.752 41.964 22.224 0.00 0.00 WT1 +ATOM 6698 OH2 TIP3W1997 7.961 64.169 61.849 0.00 0.00 WT1 +ATOM 6699 H1 TIP3W1997 8.084 64.832 61.170 0.00 0.00 WT1 +ATOM 6700 H2 TIP3W1997 7.510 64.630 62.556 0.00 0.00 WT1 +ATOM 6701 OH2 TIP3W1998 32.856 41.136 57.829 0.00 0.00 WT1 +ATOM 6702 H1 TIP3W1998 32.651 40.952 56.912 0.00 0.00 WT1 +ATOM 6703 H2 TIP3W1998 33.380 40.387 58.112 0.00 0.00 WT1 +ATOM 6704 OH2 TIP3W1999 25.996 68.342 2.045 0.00 0.00 WT1 +ATOM 6705 H1 TIP3W1999 26.076 69.070 1.428 0.00 0.00 WT1 +ATOM 6706 H2 TIP3W1999 26.562 67.659 1.685 0.00 0.00 WT1 +ATOM 6707 OH2 TIP3W2000 55.425 45.565 42.015 0.00 0.00 WT1 +ATOM 6708 H1 TIP3W2000 56.337 45.831 41.892 0.00 0.00 WT1 +ATOM 6709 H2 TIP3W2000 55.110 45.375 41.131 0.00 0.00 WT1 +ATOM 6710 OH2 TIP3W2001 47.728 33.523 57.468 0.00 0.00 WT1 +ATOM 6711 H1 TIP3W2001 48.193 33.139 58.212 0.00 0.00 WT1 +ATOM 6712 H2 TIP3W2001 48.166 34.361 57.318 0.00 0.00 WT1 +ATOM 6713 OH2 TIP3W2002 7.004 49.987 34.805 0.00 0.00 WT1 +ATOM 6714 H1 TIP3W2002 6.492 50.394 35.504 0.00 0.00 WT1 +ATOM 6715 H2 TIP3W2002 7.888 50.335 34.922 0.00 0.00 WT1 +ATOM 6716 OH2 TIP3W2003 53.757 29.306 67.686 0.00 0.00 WT1 +ATOM 6717 H1 TIP3W2003 53.801 28.361 67.539 0.00 0.00 WT1 +ATOM 6718 H2 TIP3W2003 53.470 29.666 66.846 0.00 0.00 WT1 +ATOM 6719 OH2 TIP3W2004 8.782 52.029 32.290 0.00 0.00 WT1 +ATOM 6720 H1 TIP3W2004 8.305 52.692 32.788 0.00 0.00 WT1 +ATOM 6721 H2 TIP3W2004 9.451 51.710 32.895 0.00 0.00 WT1 +ATOM 6722 OH2 TIP3W2005 0.870 7.198 44.896 0.00 0.00 WT1 +ATOM 6723 H1 TIP3W2005 0.132 7.223 44.287 0.00 0.00 WT1 +ATOM 6724 H2 TIP3W2005 1.645 7.175 44.334 0.00 0.00 WT1 +ATOM 6725 OH2 TIP3W2006 1.638 46.481 68.480 0.00 0.00 WT1 +ATOM 6726 H1 TIP3W2006 1.383 47.086 69.176 0.00 0.00 WT1 +ATOM 6727 H2 TIP3W2006 2.421 46.874 68.095 0.00 0.00 WT1 +ATOM 6728 OH2 TIP3W2007 59.494 39.947 60.974 0.00 0.00 WT1 +ATOM 6729 H1 TIP3W2007 59.004 39.164 61.224 0.00 0.00 WT1 +ATOM 6730 H2 TIP3W2007 59.924 40.230 61.781 0.00 0.00 WT1 +ATOM 6731 OH2 TIP3W2008 51.861 45.954 32.183 0.00 0.00 WT1 +ATOM 6732 H1 TIP3W2008 51.614 45.264 32.798 0.00 0.00 WT1 +ATOM 6733 H2 TIP3W2008 52.706 45.672 31.833 0.00 0.00 WT1 +ATOM 6734 OH2 TIP3W2009 65.688 23.299 31.409 0.00 0.00 WT1 +ATOM 6735 H1 TIP3W2009 64.946 23.689 31.871 0.00 0.00 WT1 +ATOM 6736 H2 TIP3W2009 66.459 23.635 31.868 0.00 0.00 WT1 +ATOM 6737 OH2 TIP3W2010 55.569 56.878 35.131 0.00 0.00 WT1 +ATOM 6738 H1 TIP3W2010 55.533 56.700 34.191 0.00 0.00 WT1 +ATOM 6739 H2 TIP3W2010 54.662 56.793 35.426 0.00 0.00 WT1 +ATOM 6740 OH2 TIP3W2011 4.108 42.018 58.681 0.00 0.00 WT1 +ATOM 6741 H1 TIP3W2011 3.273 42.263 59.079 0.00 0.00 WT1 +ATOM 6742 H2 TIP3W2011 4.655 41.745 59.418 0.00 0.00 WT1 +ATOM 6743 OH2 TIP3W2012 10.863 57.323 53.539 0.00 0.00 WT1 +ATOM 6744 H1 TIP3W2012 10.895 57.262 54.494 0.00 0.00 WT1 +ATOM 6745 H2 TIP3W2012 11.780 57.374 53.271 0.00 0.00 WT1 +ATOM 6746 OH2 TIP3W2013 42.300 65.404 8.150 0.00 0.00 WT1 +ATOM 6747 H1 TIP3W2013 42.706 64.762 8.732 0.00 0.00 WT1 +ATOM 6748 H2 TIP3W2013 41.360 65.241 8.231 0.00 0.00 WT1 +ATOM 6749 OH2 TIP3W2014 54.192 36.770 10.633 0.00 0.00 WT1 +ATOM 6750 H1 TIP3W2014 53.403 36.311 10.345 0.00 0.00 WT1 +ATOM 6751 H2 TIP3W2014 54.107 37.649 10.263 0.00 0.00 WT1 +ATOM 6752 OH2 TIP3W2015 13.897 53.538 36.356 0.00 0.00 WT1 +ATOM 6753 H1 TIP3W2015 14.675 53.113 35.995 0.00 0.00 WT1 +ATOM 6754 H2 TIP3W2015 14.170 53.847 37.220 0.00 0.00 WT1 +ATOM 6755 OH2 TIP3W2016 43.359 64.744 18.617 0.00 0.00 WT1 +ATOM 6756 H1 TIP3W2016 43.728 64.282 19.370 0.00 0.00 WT1 +ATOM 6757 H2 TIP3W2016 42.808 64.092 18.183 0.00 0.00 WT1 +ATOM 6758 OH2 TIP3W2017 17.924 28.308 22.301 0.00 0.00 WT1 +ATOM 6759 H1 TIP3W2017 17.347 28.905 22.777 0.00 0.00 WT1 +ATOM 6760 H2 TIP3W2017 18.382 28.868 21.673 0.00 0.00 WT1 +ATOM 6761 OH2 TIP3W2018 57.953 20.502 56.914 0.00 0.00 WT1 +ATOM 6762 H1 TIP3W2018 57.675 21.063 56.189 0.00 0.00 WT1 +ATOM 6763 H2 TIP3W2018 57.244 19.866 57.011 0.00 0.00 WT1 +ATOM 6764 OH2 TIP3W2019 1.154 14.449 39.020 0.00 0.00 WT1 +ATOM 6765 H1 TIP3W2019 0.621 13.776 39.443 0.00 0.00 WT1 +ATOM 6766 H2 TIP3W2019 0.902 15.264 39.454 0.00 0.00 WT1 +ATOM 6767 OH2 TIP3W2020 52.696 61.256 45.863 0.00 0.00 WT1 +ATOM 6768 H1 TIP3W2020 53.463 60.766 45.568 0.00 0.00 WT1 +ATOM 6769 H2 TIP3W2020 51.984 60.617 45.852 0.00 0.00 WT1 +ATOM 6770 OH2 TIP3W2021 15.032 53.928 50.579 0.00 0.00 WT1 +ATOM 6771 H1 TIP3W2021 15.099 54.646 49.949 0.00 0.00 WT1 +ATOM 6772 H2 TIP3W2021 14.732 54.346 51.386 0.00 0.00 WT1 +ATOM 6773 OH2 TIP3W2022 62.254 50.101 50.491 0.00 0.00 WT1 +ATOM 6774 H1 TIP3W2022 61.808 50.426 51.273 0.00 0.00 WT1 +ATOM 6775 H2 TIP3W2022 63.186 50.202 50.687 0.00 0.00 WT1 +ATOM 6776 OH2 TIP3W2023 38.320 52.398 55.954 0.00 0.00 WT1 +ATOM 6777 H1 TIP3W2023 37.390 52.585 56.084 0.00 0.00 WT1 +ATOM 6778 H2 TIP3W2023 38.771 53.171 56.294 0.00 0.00 WT1 +ATOM 6779 OH2 TIP3W2024 19.291 3.375 23.261 0.00 0.00 WT1 +ATOM 6780 H1 TIP3W2024 19.671 3.397 24.140 0.00 0.00 WT1 +ATOM 6781 H2 TIP3W2024 19.897 2.839 22.751 0.00 0.00 WT1 +ATOM 6782 OH2 TIP3W2025 42.139 43.916 51.183 0.00 0.00 WT1 +ATOM 6783 H1 TIP3W2025 41.324 44.405 51.297 0.00 0.00 WT1 +ATOM 6784 H2 TIP3W2025 42.138 43.660 50.261 0.00 0.00 WT1 +ATOM 6785 OH2 TIP3W2026 22.086 60.623 62.329 0.00 0.00 WT1 +ATOM 6786 H1 TIP3W2026 22.898 60.496 61.839 0.00 0.00 WT1 +ATOM 6787 H2 TIP3W2026 21.395 60.360 61.722 0.00 0.00 WT1 +ATOM 6788 OH2 TIP3W2028 41.920 59.441 4.958 0.00 0.00 WT1 +ATOM 6789 H1 TIP3W2028 41.328 59.892 4.356 0.00 0.00 WT1 +ATOM 6790 H2 TIP3W2028 42.248 58.694 4.457 0.00 0.00 WT1 +ATOM 6791 OH2 TIP3W2030 39.223 49.833 55.845 0.00 0.00 WT1 +ATOM 6792 H1 TIP3W2030 40.021 49.770 55.321 0.00 0.00 WT1 +ATOM 6793 H2 TIP3W2030 38.984 50.759 55.811 0.00 0.00 WT1 +ATOM 6794 OH2 TIP3W2032 37.244 54.983 20.884 0.00 0.00 WT1 +ATOM 6795 H1 TIP3W2032 37.526 55.410 21.694 0.00 0.00 WT1 +ATOM 6796 H2 TIP3W2032 36.593 55.578 20.513 0.00 0.00 WT1 +ATOM 6797 OH2 TIP3W2033 35.919 35.191 0.527 0.00 0.00 WT1 +ATOM 6798 H1 TIP3W2033 35.560 35.144 -0.359 0.00 0.00 WT1 +ATOM 6799 H2 TIP3W2033 35.155 35.118 1.099 0.00 0.00 WT1 +ATOM 6800 OH2 TIP3W2035 52.535 54.985 57.698 0.00 0.00 WT1 +ATOM 6801 H1 TIP3W2035 52.626 54.038 57.597 0.00 0.00 WT1 +ATOM 6802 H2 TIP3W2035 52.434 55.118 58.640 0.00 0.00 WT1 +ATOM 6803 OH2 TIP3W2036 22.267 9.294 15.537 0.00 0.00 WT1 +ATOM 6804 H1 TIP3W2036 22.147 9.932 14.833 0.00 0.00 WT1 +ATOM 6805 H2 TIP3W2036 21.396 9.194 15.921 0.00 0.00 WT1 +ATOM 6806 OH2 TIP3W2037 11.862 52.245 56.351 0.00 0.00 WT1 +ATOM 6807 H1 TIP3W2037 11.473 52.249 55.476 0.00 0.00 WT1 +ATOM 6808 H2 TIP3W2037 12.109 51.333 56.499 0.00 0.00 WT1 +ATOM 6809 OH2 TIP3W2038 63.909 59.166 32.785 0.00 0.00 WT1 +ATOM 6810 H1 TIP3W2038 64.069 59.181 33.729 0.00 0.00 WT1 +ATOM 6811 H2 TIP3W2038 63.785 58.240 32.577 0.00 0.00 WT1 +ATOM 6812 OH2 TIP3W2039 24.586 1.710 50.741 0.00 0.00 WT1 +ATOM 6813 H1 TIP3W2039 23.851 2.087 50.258 0.00 0.00 WT1 +ATOM 6814 H2 TIP3W2039 25.338 2.248 50.493 0.00 0.00 WT1 +ATOM 6815 OH2 TIP3W2040 39.529 21.579 1.850 0.00 0.00 WT1 +ATOM 6816 H1 TIP3W2040 39.689 22.419 2.281 0.00 0.00 WT1 +ATOM 6817 H2 TIP3W2040 40.258 21.024 2.126 0.00 0.00 WT1 +ATOM 6818 OH2 TIP3W2041 24.092 70.027 55.544 0.00 0.00 WT1 +ATOM 6819 H1 TIP3W2041 23.629 69.192 55.606 0.00 0.00 WT1 +ATOM 6820 H2 TIP3W2041 24.192 70.314 56.452 0.00 0.00 WT1 +ATOM 6821 OH2 TIP3W2042 26.631 48.409 58.788 0.00 0.00 WT1 +ATOM 6822 H1 TIP3W2042 25.911 48.562 58.176 0.00 0.00 WT1 +ATOM 6823 H2 TIP3W2042 26.319 48.768 59.619 0.00 0.00 WT1 +ATOM 6824 OH2 TIP3W2043 45.161 32.246 57.502 0.00 0.00 WT1 +ATOM 6825 H1 TIP3W2043 45.113 32.009 58.428 0.00 0.00 WT1 +ATOM 6826 H2 TIP3W2043 45.904 32.848 57.446 0.00 0.00 WT1 +ATOM 6827 OH2 TIP3W2044 36.495 27.902 6.513 0.00 0.00 WT1 +ATOM 6828 H1 TIP3W2044 36.738 27.065 6.908 0.00 0.00 WT1 +ATOM 6829 H2 TIP3W2044 35.767 27.689 5.929 0.00 0.00 WT1 +ATOM 6830 OH2 TIP3W2046 46.185 22.491 32.821 0.00 0.00 WT1 +ATOM 6831 H1 TIP3W2046 45.954 22.894 31.984 0.00 0.00 WT1 +ATOM 6832 H2 TIP3W2046 46.774 23.120 33.237 0.00 0.00 WT1 +ATOM 6833 OH2 TIP3W2047 14.293 69.174 67.192 0.00 0.00 WT1 +ATOM 6834 H1 TIP3W2047 13.472 68.717 67.379 0.00 0.00 WT1 +ATOM 6835 H2 TIP3W2047 14.421 69.061 66.251 0.00 0.00 WT1 +ATOM 6836 OH2 TIP3W2049 58.623 7.554 34.060 0.00 0.00 WT1 +ATOM 6837 H1 TIP3W2049 58.967 7.460 34.948 0.00 0.00 WT1 +ATOM 6838 H2 TIP3W2049 57.746 7.917 34.179 0.00 0.00 WT1 +ATOM 6839 OH2 TIP3W2050 60.392 6.914 12.995 0.00 0.00 WT1 +ATOM 6840 H1 TIP3W2050 59.688 7.549 13.131 0.00 0.00 WT1 +ATOM 6841 H2 TIP3W2050 60.203 6.526 12.140 0.00 0.00 WT1 +ATOM 6842 OH2 TIP3W2051 68.961 58.204 27.612 0.00 0.00 WT1 +ATOM 6843 H1 TIP3W2051 68.896 57.411 28.144 0.00 0.00 WT1 +ATOM 6844 H2 TIP3W2051 69.073 57.884 26.717 0.00 0.00 WT1 +ATOM 6845 OH2 TIP3W2052 9.354 3.683 7.043 0.00 0.00 WT1 +ATOM 6846 H1 TIP3W2052 9.208 3.342 6.161 0.00 0.00 WT1 +ATOM 6847 H2 TIP3W2052 9.654 4.582 6.906 0.00 0.00 WT1 +ATOM 6848 OH2 TIP3W2053 64.399 30.329 57.372 0.00 0.00 WT1 +ATOM 6849 H1 TIP3W2053 64.269 30.115 56.449 0.00 0.00 WT1 +ATOM 6850 H2 TIP3W2053 64.756 31.217 57.364 0.00 0.00 WT1 +ATOM 6851 OH2 TIP3W2054 36.825 34.689 11.765 0.00 0.00 WT1 +ATOM 6852 H1 TIP3W2054 36.543 35.580 11.976 0.00 0.00 WT1 +ATOM 6853 H2 TIP3W2054 36.213 34.126 12.238 0.00 0.00 WT1 +ATOM 6854 OH2 TIP3W2055 6.899 69.566 53.862 0.00 0.00 WT1 +ATOM 6855 H1 TIP3W2055 7.229 70.005 53.078 0.00 0.00 WT1 +ATOM 6856 H2 TIP3W2055 7.306 68.700 53.841 0.00 0.00 WT1 +ATOM 6857 OH2 TIP3W2056 47.383 51.717 29.875 0.00 0.00 WT1 +ATOM 6858 H1 TIP3W2056 47.796 50.903 30.165 0.00 0.00 WT1 +ATOM 6859 H2 TIP3W2056 46.445 51.524 29.878 0.00 0.00 WT1 +ATOM 6860 OH2 TIP3W2057 42.071 5.776 10.244 0.00 0.00 WT1 +ATOM 6861 H1 TIP3W2057 42.192 6.038 9.331 0.00 0.00 WT1 +ATOM 6862 H2 TIP3W2057 42.229 6.576 10.746 0.00 0.00 WT1 +ATOM 6863 OH2 TIP3W2058 63.109 17.293 49.677 0.00 0.00 WT1 +ATOM 6864 H1 TIP3W2058 63.431 17.636 48.844 0.00 0.00 WT1 +ATOM 6865 H2 TIP3W2058 62.970 16.360 49.515 0.00 0.00 WT1 +ATOM 6866 OH2 TIP3W2059 14.503 16.012 37.704 0.00 0.00 WT1 +ATOM 6867 H1 TIP3W2059 14.765 15.275 37.152 0.00 0.00 WT1 +ATOM 6868 H2 TIP3W2059 14.822 15.783 38.577 0.00 0.00 WT1 +ATOM 6869 OH2 TIP3W2060 46.880 36.856 23.871 0.00 0.00 WT1 +ATOM 6870 H1 TIP3W2060 47.625 36.305 23.631 0.00 0.00 WT1 +ATOM 6871 H2 TIP3W2060 47.187 37.751 23.725 0.00 0.00 WT1 +ATOM 6872 OH2 TIP3W2061 67.693 69.019 12.650 0.00 0.00 WT1 +ATOM 6873 H1 TIP3W2061 68.179 69.664 12.136 0.00 0.00 WT1 +ATOM 6874 H2 TIP3W2061 66.880 68.887 12.163 0.00 0.00 WT1 +ATOM 6875 OH2 TIP3W2062 43.124 46.499 57.746 0.00 0.00 WT1 +ATOM 6876 H1 TIP3W2062 43.937 46.806 57.344 0.00 0.00 WT1 +ATOM 6877 H2 TIP3W2062 43.131 45.552 57.609 0.00 0.00 WT1 +ATOM 6878 OH2 TIP3W2063 11.644 26.549 49.891 0.00 0.00 WT1 +ATOM 6879 H1 TIP3W2063 10.879 25.998 49.719 0.00 0.00 WT1 +ATOM 6880 H2 TIP3W2063 11.297 27.294 50.381 0.00 0.00 WT1 +ATOM 6881 OH2 TIP3W2064 2.059 38.304 18.904 0.00 0.00 WT1 +ATOM 6882 H1 TIP3W2064 1.595 38.843 18.263 0.00 0.00 WT1 +ATOM 6883 H2 TIP3W2064 2.900 38.108 18.490 0.00 0.00 WT1 +ATOM 6884 OH2 TIP3W2065 12.447 11.853 13.299 0.00 0.00 WT1 +ATOM 6885 H1 TIP3W2065 11.715 12.199 13.811 0.00 0.00 WT1 +ATOM 6886 H2 TIP3W2065 12.852 11.200 13.870 0.00 0.00 WT1 +ATOM 6887 OH2 TIP3W2066 62.396 1.988 46.482 0.00 0.00 WT1 +ATOM 6888 H1 TIP3W2066 61.531 1.600 46.618 0.00 0.00 WT1 +ATOM 6889 H2 TIP3W2066 62.669 1.668 45.622 0.00 0.00 WT1 +ATOM 6890 OH2 TIP3W2067 49.699 31.807 55.581 0.00 0.00 WT1 +ATOM 6891 H1 TIP3W2067 48.754 31.665 55.526 0.00 0.00 WT1 +ATOM 6892 H2 TIP3W2067 50.057 30.948 55.806 0.00 0.00 WT1 +ATOM 6893 OH2 TIP3W2068 21.165 65.495 31.142 0.00 0.00 WT1 +ATOM 6894 H1 TIP3W2068 20.744 65.582 31.997 0.00 0.00 WT1 +ATOM 6895 H2 TIP3W2068 22.042 65.165 31.339 0.00 0.00 WT1 +ATOM 6896 OH2 TIP3W2069 26.565 45.563 1.630 0.00 0.00 WT1 +ATOM 6897 H1 TIP3W2069 25.838 45.231 1.103 0.00 0.00 WT1 +ATOM 6898 H2 TIP3W2069 26.973 46.234 1.082 0.00 0.00 WT1 +ATOM 6899 OH2 TIP3W2070 46.191 24.079 30.532 0.00 0.00 WT1 +ATOM 6900 H1 TIP3W2070 47.023 24.293 30.109 0.00 0.00 WT1 +ATOM 6901 H2 TIP3W2070 45.560 24.682 30.140 0.00 0.00 WT1 +ATOM 6902 OH2 TIP3W2071 9.796 32.816 36.939 0.00 0.00 WT1 +ATOM 6903 H1 TIP3W2071 10.179 32.714 37.810 0.00 0.00 WT1 +ATOM 6904 H2 TIP3W2071 9.712 33.763 36.823 0.00 0.00 WT1 +ATOM 6905 OH2 TIP3W2072 21.467 13.693 20.527 0.00 0.00 WT1 +ATOM 6906 H1 TIP3W2072 20.891 12.961 20.749 0.00 0.00 WT1 +ATOM 6907 H2 TIP3W2072 21.678 14.096 21.369 0.00 0.00 WT1 +ATOM 6908 OH2 TIP3W2073 65.026 37.772 31.123 0.00 0.00 WT1 +ATOM 6909 H1 TIP3W2073 64.817 37.451 30.246 0.00 0.00 WT1 +ATOM 6910 H2 TIP3W2073 65.210 36.982 31.631 0.00 0.00 WT1 +ATOM 6911 OH2 TIP3W2074 55.310 49.074 66.609 0.00 0.00 WT1 +ATOM 6912 H1 TIP3W2074 55.262 48.748 65.710 0.00 0.00 WT1 +ATOM 6913 H2 TIP3W2074 55.487 50.011 66.515 0.00 0.00 WT1 +ATOM 6914 OH2 TIP3W2076 56.788 67.419 47.519 0.00 0.00 WT1 +ATOM 6915 H1 TIP3W2076 56.678 67.010 46.661 0.00 0.00 WT1 +ATOM 6916 H2 TIP3W2076 57.101 66.712 48.083 0.00 0.00 WT1 +ATOM 6917 OH2 TIP3W2077 51.329 23.361 14.460 0.00 0.00 WT1 +ATOM 6918 H1 TIP3W2077 50.432 23.691 14.507 0.00 0.00 WT1 +ATOM 6919 H2 TIP3W2077 51.242 22.415 14.578 0.00 0.00 WT1 +ATOM 6920 OH2 TIP3W2078 67.888 1.837 49.478 0.00 0.00 WT1 +ATOM 6921 H1 TIP3W2078 67.760 2.781 49.382 0.00 0.00 WT1 +ATOM 6922 H2 TIP3W2078 67.059 1.517 49.834 0.00 0.00 WT1 +ATOM 6923 OH2 TIP3W2079 15.368 55.417 44.795 0.00 0.00 WT1 +ATOM 6924 H1 TIP3W2079 15.789 55.149 45.612 0.00 0.00 WT1 +ATOM 6925 H2 TIP3W2079 15.039 56.299 44.973 0.00 0.00 WT1 +ATOM 6926 OH2 TIP3W2080 9.053 27.306 32.007 0.00 0.00 WT1 +ATOM 6927 H1 TIP3W2080 8.197 27.589 31.686 0.00 0.00 WT1 +ATOM 6928 H2 TIP3W2080 9.643 28.026 31.786 0.00 0.00 WT1 +ATOM 6929 OH2 TIP3W2081 57.795 57.296 68.989 0.00 0.00 WT1 +ATOM 6930 H1 TIP3W2081 57.873 58.059 69.562 0.00 0.00 WT1 +ATOM 6931 H2 TIP3W2081 58.344 56.630 69.402 0.00 0.00 WT1 +ATOM 6932 OH2 TIP3W2082 43.812 20.733 61.480 0.00 0.00 WT1 +ATOM 6933 H1 TIP3W2082 43.418 21.578 61.263 0.00 0.00 WT1 +ATOM 6934 H2 TIP3W2082 43.066 20.145 61.600 0.00 0.00 WT1 +ATOM 6935 OH2 TIP3W2083 37.763 12.280 7.116 0.00 0.00 WT1 +ATOM 6936 H1 TIP3W2083 37.484 11.740 7.855 0.00 0.00 WT1 +ATOM 6937 H2 TIP3W2083 38.718 12.288 7.171 0.00 0.00 WT1 +ATOM 6938 OH2 TIP3W2084 47.348 24.359 67.511 0.00 0.00 WT1 +ATOM 6939 H1 TIP3W2084 48.190 24.793 67.371 0.00 0.00 WT1 +ATOM 6940 H2 TIP3W2084 47.030 24.716 68.341 0.00 0.00 WT1 +ATOM 6941 OH2 TIP3W2086 20.460 43.462 1.852 0.00 0.00 WT1 +ATOM 6942 H1 TIP3W2086 20.312 42.525 1.979 0.00 0.00 WT1 +ATOM 6943 H2 TIP3W2086 21.172 43.677 2.454 0.00 0.00 WT1 +ATOM 6944 OH2 TIP3W2087 25.886 7.346 42.245 0.00 0.00 WT1 +ATOM 6945 H1 TIP3W2087 26.257 6.621 41.741 0.00 0.00 WT1 +ATOM 6946 H2 TIP3W2087 25.657 8.003 41.588 0.00 0.00 WT1 +ATOM 6947 OH2 TIP3W2088 54.793 45.881 5.335 0.00 0.00 WT1 +ATOM 6948 H1 TIP3W2088 54.311 45.054 5.303 0.00 0.00 WT1 +ATOM 6949 H2 TIP3W2088 54.115 46.556 5.291 0.00 0.00 WT1 +ATOM 6950 OH2 TIP3W2089 56.584 68.329 6.589 0.00 0.00 WT1 +ATOM 6951 H1 TIP3W2089 57.313 68.687 6.083 0.00 0.00 WT1 +ATOM 6952 H2 TIP3W2089 56.007 69.078 6.742 0.00 0.00 WT1 +ATOM 6953 OH2 TIP3W2090 7.757 34.352 17.531 0.00 0.00 WT1 +ATOM 6954 H1 TIP3W2090 7.402 35.240 17.506 0.00 0.00 WT1 +ATOM 6955 H2 TIP3W2090 8.706 34.472 17.516 0.00 0.00 WT1 +ATOM 6956 OH2 TIP3W2091 34.550 33.345 3.773 0.00 0.00 WT1 +ATOM 6957 H1 TIP3W2091 33.959 32.597 3.859 0.00 0.00 WT1 +ATOM 6958 H2 TIP3W2091 34.089 34.066 4.201 0.00 0.00 WT1 +ATOM 6959 OH2 TIP3W2092 34.403 35.165 21.794 0.00 0.00 WT1 +ATOM 6960 H1 TIP3W2092 33.712 35.313 21.148 0.00 0.00 WT1 +ATOM 6961 H2 TIP3W2092 34.300 35.880 22.422 0.00 0.00 WT1 +ATOM 6962 OH2 TIP3W2093 67.405 20.511 41.108 0.00 0.00 WT1 +ATOM 6963 H1 TIP3W2093 67.197 21.320 40.640 0.00 0.00 WT1 +ATOM 6964 H2 TIP3W2093 66.569 20.048 41.169 0.00 0.00 WT1 +ATOM 6965 OH2 TIP3W2094 57.764 4.499 68.848 0.00 0.00 WT1 +ATOM 6966 H1 TIP3W2094 57.745 5.056 68.069 0.00 0.00 WT1 +ATOM 6967 H2 TIP3W2094 58.470 3.875 68.679 0.00 0.00 WT1 +ATOM 6968 OH2 TIP3W2095 6.707 48.999 68.799 0.00 0.00 WT1 +ATOM 6969 H1 TIP3W2095 6.741 49.097 69.751 0.00 0.00 WT1 +ATOM 6970 H2 TIP3W2095 7.541 49.353 68.492 0.00 0.00 WT1 +ATOM 6971 OH2 TIP3W2096 15.016 30.458 5.971 0.00 0.00 WT1 +ATOM 6972 H1 TIP3W2096 14.376 30.699 6.640 0.00 0.00 WT1 +ATOM 6973 H2 TIP3W2096 14.509 30.404 5.161 0.00 0.00 WT1 +ATOM 6974 OH2 TIP3W2097 7.219 27.985 20.466 0.00 0.00 WT1 +ATOM 6975 H1 TIP3W2097 7.037 27.181 19.980 0.00 0.00 WT1 +ATOM 6976 H2 TIP3W2097 6.948 27.789 21.363 0.00 0.00 WT1 +ATOM 6977 OH2 TIP3W2098 67.855 20.679 60.265 0.00 0.00 WT1 +ATOM 6978 H1 TIP3W2098 68.787 20.788 60.076 0.00 0.00 WT1 +ATOM 6979 H2 TIP3W2098 67.426 20.766 59.414 0.00 0.00 WT1 +ATOM 6980 OH2 TIP3W2099 20.864 16.589 57.821 0.00 0.00 WT1 +ATOM 6981 H1 TIP3W2099 21.189 17.261 57.221 0.00 0.00 WT1 +ATOM 6982 H2 TIP3W2099 21.654 16.155 58.145 0.00 0.00 WT1 +ATOM 6983 OH2 TIP3W2100 55.987 18.814 11.703 0.00 0.00 WT1 +ATOM 6984 H1 TIP3W2100 55.686 18.590 10.822 0.00 0.00 WT1 +ATOM 6985 H2 TIP3W2100 55.761 18.051 12.235 0.00 0.00 WT1 +ATOM 6986 OH2 TIP3W2102 22.377 11.466 13.720 0.00 0.00 WT1 +ATOM 6987 H1 TIP3W2102 22.622 12.345 14.008 0.00 0.00 WT1 +ATOM 6988 H2 TIP3W2102 21.637 11.605 13.128 0.00 0.00 WT1 +ATOM 6989 OH2 TIP3W2103 27.583 55.132 28.440 0.00 0.00 WT1 +ATOM 6990 H1 TIP3W2103 26.681 54.869 28.621 0.00 0.00 WT1 +ATOM 6991 H2 TIP3W2103 27.546 56.087 28.376 0.00 0.00 WT1 +ATOM 6992 OH2 TIP3W2104 37.926 60.223 49.553 0.00 0.00 WT1 +ATOM 6993 H1 TIP3W2104 37.359 60.101 50.315 0.00 0.00 WT1 +ATOM 6994 H2 TIP3W2104 38.804 60.012 49.871 0.00 0.00 WT1 +ATOM 6995 OH2 TIP3W2105 22.845 26.061 26.841 0.00 0.00 WT1 +ATOM 6996 H1 TIP3W2105 21.993 26.454 27.028 0.00 0.00 WT1 +ATOM 6997 H2 TIP3W2105 23.252 25.948 27.700 0.00 0.00 WT1 +ATOM 6998 OH2 TIP3W2106 29.292 25.727 8.008 0.00 0.00 WT1 +ATOM 6999 H1 TIP3W2106 29.993 25.503 7.396 0.00 0.00 WT1 +ATOM 7000 H2 TIP3W2106 28.504 25.347 7.619 0.00 0.00 WT1 +ATOM 7001 OH2 TIP3W2107 67.965 10.912 30.236 0.00 0.00 WT1 +ATOM 7002 H1 TIP3W2107 68.631 10.875 29.549 0.00 0.00 WT1 +ATOM 7003 H2 TIP3W2107 68.219 10.227 30.854 0.00 0.00 WT1 +ATOM 7004 OH2 TIP3W2108 40.316 54.023 34.231 0.00 0.00 WT1 +ATOM 7005 H1 TIP3W2108 39.553 54.114 34.802 0.00 0.00 WT1 +ATOM 7006 H2 TIP3W2108 40.253 53.133 33.886 0.00 0.00 WT1 +ATOM 7007 OH2 TIP3W2109 2.115 67.213 68.360 0.00 0.00 WT1 +ATOM 7008 H1 TIP3W2109 1.476 67.449 67.688 0.00 0.00 WT1 +ATOM 7009 H2 TIP3W2109 2.379 68.049 68.744 0.00 0.00 WT1 +ATOM 7010 OH2 TIP3W2110 11.432 64.579 10.213 0.00 0.00 WT1 +ATOM 7011 H1 TIP3W2110 11.086 64.024 9.514 0.00 0.00 WT1 +ATOM 7012 H2 TIP3W2110 11.165 65.465 9.970 0.00 0.00 WT1 +ATOM 7013 OH2 TIP3W2111 57.835 22.111 25.138 0.00 0.00 WT1 +ATOM 7014 H1 TIP3W2111 57.485 22.984 25.315 0.00 0.00 WT1 +ATOM 7015 H2 TIP3W2111 57.591 21.934 24.229 0.00 0.00 WT1 +ATOM 7016 OH2 TIP3W2112 63.605 12.279 47.205 0.00 0.00 WT1 +ATOM 7017 H1 TIP3W2112 63.029 11.697 47.700 0.00 0.00 WT1 +ATOM 7018 H2 TIP3W2112 63.009 12.855 46.726 0.00 0.00 WT1 +ATOM 7019 OH2 TIP3W2113 66.407 7.364 46.334 0.00 0.00 WT1 +ATOM 7020 H1 TIP3W2113 65.648 6.799 46.476 0.00 0.00 WT1 +ATOM 7021 H2 TIP3W2113 66.279 7.721 45.455 0.00 0.00 WT1 +ATOM 7022 OH2 TIP3W2114 69.513 4.034 48.551 0.00 0.00 WT1 +ATOM 7023 H1 TIP3W2114 69.515 4.006 47.594 0.00 0.00 WT1 +ATOM 7024 H2 TIP3W2114 68.666 4.416 48.778 0.00 0.00 WT1 +ATOM 7025 OH2 TIP3W2115 14.570 65.906 24.353 0.00 0.00 WT1 +ATOM 7026 H1 TIP3W2115 14.925 65.193 23.823 0.00 0.00 WT1 +ATOM 7027 H2 TIP3W2115 14.932 65.759 25.227 0.00 0.00 WT1 +ATOM 7028 OH2 TIP3W2116 68.664 6.046 64.982 0.00 0.00 WT1 +ATOM 7029 H1 TIP3W2116 69.156 5.813 65.769 0.00 0.00 WT1 +ATOM 7030 H2 TIP3W2116 67.925 5.437 64.972 0.00 0.00 WT1 +ATOM 7031 OH2 TIP3W2117 0.947 23.032 9.702 0.00 0.00 WT1 +ATOM 7032 H1 TIP3W2117 1.271 22.145 9.861 0.00 0.00 WT1 +ATOM 7033 H2 TIP3W2117 1.164 23.207 8.787 0.00 0.00 WT1 +ATOM 7034 OH2 TIP3W2118 49.680 28.590 62.507 0.00 0.00 WT1 +ATOM 7035 H1 TIP3W2118 49.409 28.349 63.392 0.00 0.00 WT1 +ATOM 7036 H2 TIP3W2118 48.861 28.767 62.045 0.00 0.00 WT1 +ATOM 7037 OH2 TIP3W2119 39.685 1.728 1.407 0.00 0.00 WT1 +ATOM 7038 H1 TIP3W2119 39.399 1.739 2.320 0.00 0.00 WT1 +ATOM 7039 H2 TIP3W2119 39.089 2.330 0.961 0.00 0.00 WT1 +ATOM 7040 OH2 TIP3W2120 54.406 12.802 18.509 0.00 0.00 WT1 +ATOM 7041 H1 TIP3W2120 54.833 12.332 19.225 0.00 0.00 WT1 +ATOM 7042 H2 TIP3W2120 54.991 12.683 17.761 0.00 0.00 WT1 +ATOM 7043 OH2 TIP3W2121 65.723 66.442 47.112 0.00 0.00 WT1 +ATOM 7044 H1 TIP3W2121 66.282 66.519 46.338 0.00 0.00 WT1 +ATOM 7045 H2 TIP3W2121 66.128 67.020 47.758 0.00 0.00 WT1 +ATOM 7046 OH2 TIP3W2122 7.339 37.332 48.739 0.00 0.00 WT1 +ATOM 7047 H1 TIP3W2122 8.195 37.139 48.356 0.00 0.00 WT1 +ATOM 7048 H2 TIP3W2122 6.962 37.995 48.161 0.00 0.00 WT1 +ATOM 7049 OH2 TIP3W2123 15.714 48.604 62.528 0.00 0.00 WT1 +ATOM 7050 H1 TIP3W2123 16.557 48.250 62.811 0.00 0.00 WT1 +ATOM 7051 H2 TIP3W2123 15.813 48.735 61.585 0.00 0.00 WT1 +ATOM 7052 OH2 TIP3W2124 68.358 28.681 44.131 0.00 0.00 WT1 +ATOM 7053 H1 TIP3W2124 69.031 28.494 43.476 0.00 0.00 WT1 +ATOM 7054 H2 TIP3W2124 68.664 29.474 44.570 0.00 0.00 WT1 +ATOM 7055 OH2 TIP3W2125 44.538 2.509 32.213 0.00 0.00 WT1 +ATOM 7056 H1 TIP3W2125 44.347 2.208 31.325 0.00 0.00 WT1 +ATOM 7057 H2 TIP3W2125 45.342 2.049 32.455 0.00 0.00 WT1 +ATOM 7058 OH2 TIP3W2126 40.303 60.714 26.863 0.00 0.00 WT1 +ATOM 7059 H1 TIP3W2126 39.347 60.708 26.819 0.00 0.00 WT1 +ATOM 7060 H2 TIP3W2126 40.586 60.449 25.988 0.00 0.00 WT1 +ATOM 7061 OH2 TIP3W2127 21.496 30.650 52.236 0.00 0.00 WT1 +ATOM 7062 H1 TIP3W2127 21.161 30.816 51.354 0.00 0.00 WT1 +ATOM 7063 H2 TIP3W2127 22.443 30.767 52.158 0.00 0.00 WT1 +ATOM 7064 OH2 TIP3W2128 16.764 62.715 1.134 0.00 0.00 WT1 +ATOM 7065 H1 TIP3W2128 16.370 61.848 1.238 0.00 0.00 WT1 +ATOM 7066 H2 TIP3W2128 16.846 63.049 2.028 0.00 0.00 WT1 +ATOM 7067 OH2 TIP3W2129 68.013 56.859 59.164 0.00 0.00 WT1 +ATOM 7068 H1 TIP3W2129 68.674 56.486 59.748 0.00 0.00 WT1 +ATOM 7069 H2 TIP3W2129 68.321 56.642 58.284 0.00 0.00 WT1 +ATOM 7070 OH2 TIP3W2130 13.006 2.761 4.542 0.00 0.00 WT1 +ATOM 7071 H1 TIP3W2130 12.532 3.551 4.803 0.00 0.00 WT1 +ATOM 7072 H2 TIP3W2130 13.872 2.859 4.939 0.00 0.00 WT1 +ATOM 7073 OH2 TIP3W2131 7.654 64.523 4.081 0.00 0.00 WT1 +ATOM 7074 H1 TIP3W2131 7.981 63.799 3.548 0.00 0.00 WT1 +ATOM 7075 H2 TIP3W2131 8.360 64.702 4.702 0.00 0.00 WT1 +ATOM 7076 OH2 TIP3W2132 70.897 16.781 48.372 0.00 0.00 WT1 +ATOM 7077 H1 TIP3W2132 70.292 16.278 47.827 0.00 0.00 WT1 +ATOM 7078 H2 TIP3W2132 70.441 16.880 49.208 0.00 0.00 WT1 +ATOM 7079 OH2 TIP3W2133 55.053 43.556 3.005 0.00 0.00 WT1 +ATOM 7080 H1 TIP3W2133 54.240 43.696 3.489 0.00 0.00 WT1 +ATOM 7081 H2 TIP3W2133 55.727 43.488 3.682 0.00 0.00 WT1 +ATOM 7082 OH2 TIP3W2134 69.503 28.709 30.411 0.00 0.00 WT1 +ATOM 7083 H1 TIP3W2134 69.315 28.032 31.061 0.00 0.00 WT1 +ATOM 7084 H2 TIP3W2134 68.970 29.456 30.682 0.00 0.00 WT1 +ATOM 7085 OH2 TIP3W2135 61.533 29.997 58.628 0.00 0.00 WT1 +ATOM 7086 H1 TIP3W2135 62.284 30.110 58.046 0.00 0.00 WT1 +ATOM 7087 H2 TIP3W2135 60.806 29.780 58.044 0.00 0.00 WT1 +ATOM 7088 OH2 TIP3W2136 37.330 70.235 17.606 0.00 0.00 WT1 +ATOM 7089 H1 TIP3W2136 36.820 69.823 16.909 0.00 0.00 WT1 +ATOM 7090 H2 TIP3W2136 38.019 69.601 17.806 0.00 0.00 WT1 +ATOM 7091 OH2 TIP3W2137 43.844 9.610 27.059 0.00 0.00 WT1 +ATOM 7092 H1 TIP3W2137 43.111 9.364 26.494 0.00 0.00 WT1 +ATOM 7093 H2 TIP3W2137 44.615 9.246 26.623 0.00 0.00 WT1 +ATOM 7094 OH2 TIP3W2138 56.861 65.166 49.157 0.00 0.00 WT1 +ATOM 7095 H1 TIP3W2138 56.546 64.595 48.457 0.00 0.00 WT1 +ATOM 7096 H2 TIP3W2138 57.808 65.022 49.176 0.00 0.00 WT1 +ATOM 7097 OH2 TIP3W2139 30.015 70.354 40.168 0.00 0.00 WT1 +ATOM 7098 H1 TIP3W2139 30.696 69.889 40.654 0.00 0.00 WT1 +ATOM 7099 H2 TIP3W2139 30.144 70.086 39.259 0.00 0.00 WT1 +ATOM 7100 OH2 TIP3W2140 60.868 48.461 14.364 0.00 0.00 WT1 +ATOM 7101 H1 TIP3W2140 61.387 49.100 14.853 0.00 0.00 WT1 +ATOM 7102 H2 TIP3W2140 59.967 48.614 14.649 0.00 0.00 WT1 +ATOM 7103 OH2 TIP3W2142 16.033 51.315 6.965 0.00 0.00 WT1 +ATOM 7104 H1 TIP3W2142 15.966 51.188 7.911 0.00 0.00 WT1 +ATOM 7105 H2 TIP3W2142 16.235 52.244 6.861 0.00 0.00 WT1 +ATOM 7106 OH2 TIP3W2143 41.559 33.138 65.903 0.00 0.00 WT1 +ATOM 7107 H1 TIP3W2143 42.249 32.691 65.414 0.00 0.00 WT1 +ATOM 7108 H2 TIP3W2143 41.825 33.059 66.819 0.00 0.00 WT1 +ATOM 7109 OH2 TIP3W2144 27.690 54.569 33.663 0.00 0.00 WT1 +ATOM 7110 H1 TIP3W2144 26.927 54.912 34.129 0.00 0.00 WT1 +ATOM 7111 H2 TIP3W2144 27.902 55.246 33.020 0.00 0.00 WT1 +ATOM 7112 OH2 TIP3W2145 50.016 21.734 43.633 0.00 0.00 WT1 +ATOM 7113 H1 TIP3W2145 50.179 21.146 44.371 0.00 0.00 WT1 +ATOM 7114 H2 TIP3W2145 49.229 21.382 43.216 0.00 0.00 WT1 +ATOM 7115 OH2 TIP3W2146 20.477 22.960 15.560 0.00 0.00 WT1 +ATOM 7116 H1 TIP3W2146 20.103 22.106 15.341 0.00 0.00 WT1 +ATOM 7117 H2 TIP3W2146 21.083 23.147 14.843 0.00 0.00 WT1 +ATOM 7118 OH2 TIP3W2147 66.057 42.956 29.854 0.00 0.00 WT1 +ATOM 7119 H1 TIP3W2147 65.723 42.094 29.604 0.00 0.00 WT1 +ATOM 7120 H2 TIP3W2147 65.794 43.532 29.136 0.00 0.00 WT1 +ATOM 7121 OH2 TIP3W2148 45.957 38.927 54.505 0.00 0.00 WT1 +ATOM 7122 H1 TIP3W2148 46.491 39.554 54.992 0.00 0.00 WT1 +ATOM 7123 H2 TIP3W2148 45.322 38.605 55.144 0.00 0.00 WT1 +ATOM 7124 OH2 TIP3W2149 70.509 39.111 53.650 0.00 0.00 WT1 +ATOM 7125 H1 TIP3W2149 70.168 38.281 53.317 0.00 0.00 WT1 +ATOM 7126 H2 TIP3W2149 69.779 39.723 53.560 0.00 0.00 WT1 +ATOM 7127 OH2 TIP3W2150 62.879 50.180 47.422 0.00 0.00 WT1 +ATOM 7128 H1 TIP3W2150 62.413 50.642 46.726 0.00 0.00 WT1 +ATOM 7129 H2 TIP3W2150 62.593 50.610 48.229 0.00 0.00 WT1 +ATOM 7130 OH2 TIP3W2151 38.408 67.127 23.802 0.00 0.00 WT1 +ATOM 7131 H1 TIP3W2151 38.990 67.834 23.523 0.00 0.00 WT1 +ATOM 7132 H2 TIP3W2151 38.399 66.518 23.065 0.00 0.00 WT1 +ATOM 7133 OH2 TIP3W2152 43.146 6.947 53.526 0.00 0.00 WT1 +ATOM 7134 H1 TIP3W2152 43.396 6.376 54.252 0.00 0.00 WT1 +ATOM 7135 H2 TIP3W2152 43.970 7.148 53.083 0.00 0.00 WT1 +ATOM 7136 OH2 TIP3W2153 2.802 48.937 35.173 0.00 0.00 WT1 +ATOM 7137 H1 TIP3W2153 3.099 48.949 34.264 0.00 0.00 WT1 +ATOM 7138 H2 TIP3W2153 3.276 48.206 35.571 0.00 0.00 WT1 +ATOM 7139 OH2 TIP3W2154 65.833 52.663 31.892 0.00 0.00 WT1 +ATOM 7140 H1 TIP3W2154 66.054 51.771 31.624 0.00 0.00 WT1 +ATOM 7141 H2 TIP3W2154 66.617 52.981 32.339 0.00 0.00 WT1 +ATOM 7142 OH2 TIP3W2155 65.965 64.431 31.152 0.00 0.00 WT1 +ATOM 7143 H1 TIP3W2155 65.843 64.681 32.068 0.00 0.00 WT1 +ATOM 7144 H2 TIP3W2155 65.120 64.069 30.887 0.00 0.00 WT1 +ATOM 7145 OH2 TIP3W2156 29.030 5.537 30.584 0.00 0.00 WT1 +ATOM 7146 H1 TIP3W2156 28.128 5.446 30.891 0.00 0.00 WT1 +ATOM 7147 H2 TIP3W2156 29.467 6.044 31.268 0.00 0.00 WT1 +ATOM 7148 OH2 TIP3W2157 43.656 35.067 9.153 0.00 0.00 WT1 +ATOM 7149 H1 TIP3W2157 43.490 35.940 8.798 0.00 0.00 WT1 +ATOM 7150 H2 TIP3W2157 43.921 35.223 10.059 0.00 0.00 WT1 +ATOM 7151 OH2 TIP3W2158 61.594 8.998 11.296 0.00 0.00 WT1 +ATOM 7152 H1 TIP3W2158 60.871 9.610 11.159 0.00 0.00 WT1 +ATOM 7153 H2 TIP3W2158 61.224 8.308 11.846 0.00 0.00 WT1 +ATOM 7154 OH2 TIP3W2159 56.299 19.874 26.508 0.00 0.00 WT1 +ATOM 7155 H1 TIP3W2159 57.202 19.649 26.731 0.00 0.00 WT1 +ATOM 7156 H2 TIP3W2159 56.322 20.816 26.337 0.00 0.00 WT1 +ATOM 7157 OH2 TIP3W2160 67.172 59.932 5.600 0.00 0.00 WT1 +ATOM 7158 H1 TIP3W2160 68.046 60.293 5.748 0.00 0.00 WT1 +ATOM 7159 H2 TIP3W2160 67.310 59.220 4.976 0.00 0.00 WT1 +ATOM 7160 OH2 TIP3W2161 21.100 40.634 18.404 0.00 0.00 WT1 +ATOM 7161 H1 TIP3W2161 20.223 40.442 18.737 0.00 0.00 WT1 +ATOM 7162 H2 TIP3W2161 21.022 40.540 17.455 0.00 0.00 WT1 +ATOM 7163 OH2 TIP3W2162 6.235 53.039 52.061 0.00 0.00 WT1 +ATOM 7164 H1 TIP3W2162 6.150 53.985 52.175 0.00 0.00 WT1 +ATOM 7165 H2 TIP3W2162 5.347 52.702 52.181 0.00 0.00 WT1 +ATOM 7166 OH2 TIP3W2163 36.897 61.213 53.672 0.00 0.00 WT1 +ATOM 7167 H1 TIP3W2163 37.447 61.945 53.952 0.00 0.00 WT1 +ATOM 7168 H2 TIP3W2163 36.605 60.807 54.488 0.00 0.00 WT1 +ATOM 7169 OH2 TIP3W2165 45.134 49.429 49.190 0.00 0.00 WT1 +ATOM 7170 H1 TIP3W2165 46.069 49.309 49.355 0.00 0.00 WT1 +ATOM 7171 H2 TIP3W2165 44.856 48.613 48.774 0.00 0.00 WT1 +ATOM 7172 OH2 TIP3W2166 27.461 42.788 56.151 0.00 0.00 WT1 +ATOM 7173 H1 TIP3W2166 27.081 41.931 56.342 0.00 0.00 WT1 +ATOM 7174 H2 TIP3W2166 26.833 43.204 55.561 0.00 0.00 WT1 +ATOM 7175 OH2 TIP3W2167 4.220 17.564 51.149 0.00 0.00 WT1 +ATOM 7176 H1 TIP3W2167 4.219 18.427 50.736 0.00 0.00 WT1 +ATOM 7177 H2 TIP3W2167 5.105 17.466 51.499 0.00 0.00 WT1 +ATOM 7178 OH2 TIP3W2168 11.827 36.851 64.244 0.00 0.00 WT1 +ATOM 7179 H1 TIP3W2168 12.255 37.515 63.703 0.00 0.00 WT1 +ATOM 7180 H2 TIP3W2168 11.492 37.335 64.998 0.00 0.00 WT1 +ATOM 7181 OH2 TIP3W2169 21.029 54.380 41.813 0.00 0.00 WT1 +ATOM 7182 H1 TIP3W2169 21.481 55.105 41.381 0.00 0.00 WT1 +ATOM 7183 H2 TIP3W2169 20.290 54.791 42.261 0.00 0.00 WT1 +ATOM 7184 OH2 TIP3W2170 5.826 49.005 8.495 0.00 0.00 WT1 +ATOM 7185 H1 TIP3W2170 5.580 49.129 9.412 0.00 0.00 WT1 +ATOM 7186 H2 TIP3W2170 6.741 48.725 8.529 0.00 0.00 WT1 +ATOM 7187 OH2 TIP3W2171 27.840 49.573 10.007 0.00 0.00 WT1 +ATOM 7188 H1 TIP3W2171 28.294 50.154 9.397 0.00 0.00 WT1 +ATOM 7189 H2 TIP3W2171 27.299 49.014 9.449 0.00 0.00 WT1 +ATOM 7190 OH2 TIP3W2172 41.726 42.965 69.384 0.00 0.00 WT1 +ATOM 7191 H1 TIP3W2172 41.395 43.859 69.478 0.00 0.00 WT1 +ATOM 7192 H2 TIP3W2172 41.703 42.607 70.271 0.00 0.00 WT1 +ATOM 7193 OH2 TIP3W2173 62.114 10.689 20.460 0.00 0.00 WT1 +ATOM 7194 H1 TIP3W2173 62.022 11.622 20.266 0.00 0.00 WT1 +ATOM 7195 H2 TIP3W2173 61.262 10.313 20.240 0.00 0.00 WT1 +ATOM 7196 OH2 TIP3W2174 32.322 1.072 22.290 0.00 0.00 WT1 +ATOM 7197 H1 TIP3W2174 32.134 0.523 21.528 0.00 0.00 WT1 +ATOM 7198 H2 TIP3W2174 32.281 0.472 23.034 0.00 0.00 WT1 +ATOM 7199 OH2 TIP3W2175 3.921 48.533 68.481 0.00 0.00 WT1 +ATOM 7200 H1 TIP3W2175 3.920 49.438 68.169 0.00 0.00 WT1 +ATOM 7201 H2 TIP3W2175 4.777 48.424 68.896 0.00 0.00 WT1 +ATOM 7202 OH2 TIP3W2176 10.732 52.597 67.547 0.00 0.00 WT1 +ATOM 7203 H1 TIP3W2176 9.934 53.069 67.309 0.00 0.00 WT1 +ATOM 7204 H2 TIP3W2176 11.300 52.684 66.782 0.00 0.00 WT1 +ATOM 7205 OH2 TIP3W2177 29.859 15.199 62.973 0.00 0.00 WT1 +ATOM 7206 H1 TIP3W2177 30.665 14.683 62.932 0.00 0.00 WT1 +ATOM 7207 H2 TIP3W2177 30.115 16.069 62.668 0.00 0.00 WT1 +ATOM 7208 OH2 TIP3W2178 66.762 33.194 61.978 0.00 0.00 WT1 +ATOM 7209 H1 TIP3W2178 67.094 32.305 61.856 0.00 0.00 WT1 +ATOM 7210 H2 TIP3W2178 66.108 33.113 62.672 0.00 0.00 WT1 +ATOM 7211 OH2 TIP3W2180 3.432 11.726 13.747 0.00 0.00 WT1 +ATOM 7212 H1 TIP3W2180 2.552 11.353 13.796 0.00 0.00 WT1 +ATOM 7213 H2 TIP3W2180 3.304 12.591 13.358 0.00 0.00 WT1 +ATOM 7214 OH2 TIP3W2181 29.359 62.652 45.051 0.00 0.00 WT1 +ATOM 7215 H1 TIP3W2181 28.998 61.845 45.416 0.00 0.00 WT1 +ATOM 7216 H2 TIP3W2181 30.205 62.393 44.685 0.00 0.00 WT1 +ATOM 7217 OH2 TIP3W2182 32.381 69.369 52.437 0.00 0.00 WT1 +ATOM 7218 H1 TIP3W2182 32.419 70.318 52.550 0.00 0.00 WT1 +ATOM 7219 H2 TIP3W2182 31.470 69.141 52.622 0.00 0.00 WT1 +ATOM 7220 OH2 TIP3W2183 65.223 59.544 15.030 0.00 0.00 WT1 +ATOM 7221 H1 TIP3W2183 65.369 60.442 14.734 0.00 0.00 WT1 +ATOM 7222 H2 TIP3W2183 66.035 59.302 15.475 0.00 0.00 WT1 +ATOM 7223 OH2 TIP3W2184 11.763 42.412 32.227 0.00 0.00 WT1 +ATOM 7224 H1 TIP3W2184 11.013 42.429 32.822 0.00 0.00 WT1 +ATOM 7225 H2 TIP3W2184 12.451 41.965 32.721 0.00 0.00 WT1 +ATOM 7226 OH2 TIP3W2185 35.431 16.157 66.410 0.00 0.00 WT1 +ATOM 7227 H1 TIP3W2185 35.437 15.200 66.401 0.00 0.00 WT1 +ATOM 7228 H2 TIP3W2185 34.717 16.386 67.006 0.00 0.00 WT1 +ATOM 7229 OH2 TIP3W2186 13.927 29.824 68.246 0.00 0.00 WT1 +ATOM 7230 H1 TIP3W2186 13.586 30.618 67.833 0.00 0.00 WT1 +ATOM 7231 H2 TIP3W2186 14.595 29.505 67.638 0.00 0.00 WT1 +ATOM 7232 OH2 TIP3W2187 21.032 8.891 44.109 0.00 0.00 WT1 +ATOM 7233 H1 TIP3W2187 21.246 9.491 43.394 0.00 0.00 WT1 +ATOM 7234 H2 TIP3W2187 20.984 9.449 44.885 0.00 0.00 WT1 +ATOM 7235 OH2 TIP3W2188 3.612 34.999 16.755 0.00 0.00 WT1 +ATOM 7236 H1 TIP3W2188 3.770 35.831 17.201 0.00 0.00 WT1 +ATOM 7237 H2 TIP3W2188 3.653 34.343 17.451 0.00 0.00 WT1 +ATOM 7238 OH2 TIP3W2189 38.656 4.788 39.605 0.00 0.00 WT1 +ATOM 7239 H1 TIP3W2189 37.860 5.182 39.248 0.00 0.00 WT1 +ATOM 7240 H2 TIP3W2189 38.567 4.884 40.554 0.00 0.00 WT1 +ATOM 7241 OH2 TIP3W2190 56.983 45.170 53.669 0.00 0.00 WT1 +ATOM 7242 H1 TIP3W2190 56.285 45.235 54.319 0.00 0.00 WT1 +ATOM 7243 H2 TIP3W2190 57.549 44.469 53.992 0.00 0.00 WT1 +ATOM 7244 OH2 TIP3W2191 40.104 64.658 59.097 0.00 0.00 WT1 +ATOM 7245 H1 TIP3W2191 39.498 64.528 58.368 0.00 0.00 WT1 +ATOM 7246 H2 TIP3W2191 40.400 65.564 59.004 0.00 0.00 WT1 +ATOM 7247 OH2 TIP3W2192 60.681 54.352 60.745 0.00 0.00 WT1 +ATOM 7248 H1 TIP3W2192 61.332 53.702 60.479 0.00 0.00 WT1 +ATOM 7249 H2 TIP3W2192 59.912 53.835 60.988 0.00 0.00 WT1 +ATOM 7250 OH2 TIP3W2193 55.312 9.062 51.824 0.00 0.00 WT1 +ATOM 7251 H1 TIP3W2193 54.844 8.741 52.595 0.00 0.00 WT1 +ATOM 7252 H2 TIP3W2193 55.722 8.282 51.450 0.00 0.00 WT1 +ATOM 7253 OH2 TIP3W2194 12.225 10.874 42.740 0.00 0.00 WT1 +ATOM 7254 H1 TIP3W2194 11.381 10.839 42.289 0.00 0.00 WT1 +ATOM 7255 H2 TIP3W2194 12.239 10.087 43.285 0.00 0.00 WT1 +ATOM 7256 OH2 TIP3W2195 35.068 2.790 66.931 0.00 0.00 WT1 +ATOM 7257 H1 TIP3W2195 35.693 3.355 66.476 0.00 0.00 WT1 +ATOM 7258 H2 TIP3W2195 34.367 3.380 67.207 0.00 0.00 WT1 +ATOM 7259 OH2 TIP3W2196 6.483 27.563 22.978 0.00 0.00 WT1 +ATOM 7260 H1 TIP3W2196 5.557 27.417 23.174 0.00 0.00 WT1 +ATOM 7261 H2 TIP3W2196 6.940 26.864 23.445 0.00 0.00 WT1 +ATOM 7262 OH2 TIP3W2197 34.051 15.419 30.975 0.00 0.00 WT1 +ATOM 7263 H1 TIP3W2197 34.257 16.269 30.586 0.00 0.00 WT1 +ATOM 7264 H2 TIP3W2197 33.125 15.480 31.209 0.00 0.00 WT1 +ATOM 7265 OH2 TIP3W2198 67.563 68.787 5.209 0.00 0.00 WT1 +ATOM 7266 H1 TIP3W2198 67.245 68.851 4.308 0.00 0.00 WT1 +ATOM 7267 H2 TIP3W2198 68.420 69.213 5.192 0.00 0.00 WT1 +ATOM 7268 OH2 TIP3W2199 38.179 26.669 0.105 0.00 0.00 WT1 +ATOM 7269 H1 TIP3W2199 37.997 27.225 0.863 0.00 0.00 WT1 +ATOM 7270 H2 TIP3W2199 37.866 25.802 0.362 0.00 0.00 WT1 +ATOM 7271 OH2 TIP3W2200 46.436 15.172 17.326 0.00 0.00 WT1 +ATOM 7272 H1 TIP3W2200 45.922 14.367 17.378 0.00 0.00 WT1 +ATOM 7273 H2 TIP3W2200 46.119 15.610 16.537 0.00 0.00 WT1 +ATOM 7274 OH2 TIP3W2201 58.289 28.209 24.812 0.00 0.00 WT1 +ATOM 7275 H1 TIP3W2201 58.434 28.019 25.739 0.00 0.00 WT1 +ATOM 7276 H2 TIP3W2201 57.852 27.427 24.473 0.00 0.00 WT1 +ATOM 7277 OH2 TIP3W2202 52.739 13.956 59.217 0.00 0.00 WT1 +ATOM 7278 H1 TIP3W2202 52.869 13.724 58.298 0.00 0.00 WT1 +ATOM 7279 H2 TIP3W2202 52.075 14.646 59.198 0.00 0.00 WT1 +ATOM 7280 OH2 TIP3W2203 18.006 9.753 49.245 0.00 0.00 WT1 +ATOM 7281 H1 TIP3W2203 17.830 10.100 48.371 0.00 0.00 WT1 +ATOM 7282 H2 TIP3W2203 18.037 10.526 49.809 0.00 0.00 WT1 +ATOM 7283 OH2 TIP3W2204 22.072 35.316 42.743 0.00 0.00 WT1 +ATOM 7284 H1 TIP3W2204 21.827 36.216 42.528 0.00 0.00 WT1 +ATOM 7285 H2 TIP3W2204 22.769 35.103 42.123 0.00 0.00 WT1 +ATOM 7286 OH2 TIP3W2205 24.311 66.064 56.295 0.00 0.00 WT1 +ATOM 7287 H1 TIP3W2205 24.842 66.575 55.683 0.00 0.00 WT1 +ATOM 7288 H2 TIP3W2205 23.477 66.532 56.338 0.00 0.00 WT1 +ATOM 7289 OH2 TIP3W2206 15.857 28.476 37.352 0.00 0.00 WT1 +ATOM 7290 H1 TIP3W2206 15.306 27.763 37.675 0.00 0.00 WT1 +ATOM 7291 H2 TIP3W2206 15.238 29.154 37.080 0.00 0.00 WT1 +ATOM 7292 OH2 TIP3W2207 24.684 53.945 12.201 0.00 0.00 WT1 +ATOM 7293 H1 TIP3W2207 23.884 53.807 11.693 0.00 0.00 WT1 +ATOM 7294 H2 TIP3W2207 25.382 53.593 11.649 0.00 0.00 WT1 +ATOM 7295 OH2 TIP3W2208 64.171 8.295 15.712 0.00 0.00 WT1 +ATOM 7296 H1 TIP3W2208 63.245 8.057 15.758 0.00 0.00 WT1 +ATOM 7297 H2 TIP3W2208 64.482 7.895 14.900 0.00 0.00 WT1 +ATOM 7298 OH2 TIP3W2209 67.747 19.041 8.710 0.00 0.00 WT1 +ATOM 7299 H1 TIP3W2209 67.689 18.197 9.159 0.00 0.00 WT1 +ATOM 7300 H2 TIP3W2209 67.385 18.875 7.840 0.00 0.00 WT1 +ATOM 7301 OH2 TIP3W2210 53.386 39.195 51.618 0.00 0.00 WT1 +ATOM 7302 H1 TIP3W2210 54.131 39.073 51.029 0.00 0.00 WT1 +ATOM 7303 H2 TIP3W2210 53.759 39.119 52.496 0.00 0.00 WT1 +ATOM 7304 OH2 TIP3W2211 12.267 12.727 22.292 0.00 0.00 WT1 +ATOM 7305 H1 TIP3W2211 12.272 12.112 21.559 0.00 0.00 WT1 +ATOM 7306 H2 TIP3W2211 12.295 13.591 21.881 0.00 0.00 WT1 +ATOM 7307 OH2 TIP3W2212 57.914 63.937 33.576 0.00 0.00 WT1 +ATOM 7308 H1 TIP3W2212 57.519 64.037 34.442 0.00 0.00 WT1 +ATOM 7309 H2 TIP3W2212 58.808 63.642 33.753 0.00 0.00 WT1 +ATOM 7310 OH2 TIP3W2213 15.027 0.419 7.493 0.00 0.00 WT1 +ATOM 7311 H1 TIP3W2213 14.102 0.176 7.458 0.00 0.00 WT1 +ATOM 7312 H2 TIP3W2213 15.350 0.263 6.606 0.00 0.00 WT1 +ATOM 7313 OH2 TIP3W2214 42.748 4.331 34.000 0.00 0.00 WT1 +ATOM 7314 H1 TIP3W2214 42.502 3.643 34.617 0.00 0.00 WT1 +ATOM 7315 H2 TIP3W2214 43.239 3.875 33.316 0.00 0.00 WT1 +ATOM 7316 OH2 TIP3W2215 41.583 53.813 18.033 0.00 0.00 WT1 +ATOM 7317 H1 TIP3W2215 42.340 54.393 17.955 0.00 0.00 WT1 +ATOM 7318 H2 TIP3W2215 41.946 52.985 18.350 0.00 0.00 WT1 +ATOM 7319 OH2 TIP3W2216 2.220 50.271 11.367 0.00 0.00 WT1 +ATOM 7320 H1 TIP3W2216 2.515 49.382 11.564 0.00 0.00 WT1 +ATOM 7321 H2 TIP3W2216 3.004 50.719 11.050 0.00 0.00 WT1 +ATOM 7322 OH2 TIP3W2217 25.879 24.623 50.095 0.00 0.00 WT1 +ATOM 7323 H1 TIP3W2217 26.818 24.511 50.241 0.00 0.00 WT1 +ATOM 7324 H2 TIP3W2217 25.809 24.892 49.179 0.00 0.00 WT1 +ATOM 7325 OH2 TIP3W2218 63.295 24.182 50.800 0.00 0.00 WT1 +ATOM 7326 H1 TIP3W2218 64.205 24.389 50.588 0.00 0.00 WT1 +ATOM 7327 H2 TIP3W2218 63.194 24.450 51.713 0.00 0.00 WT1 +ATOM 7328 OH2 TIP3W2219 67.519 47.144 49.023 0.00 0.00 WT1 +ATOM 7329 H1 TIP3W2219 68.368 47.574 48.919 0.00 0.00 WT1 +ATOM 7330 H2 TIP3W2219 67.106 47.218 48.163 0.00 0.00 WT1 +ATOM 7331 OH2 TIP3W2220 14.665 45.778 37.065 0.00 0.00 WT1 +ATOM 7332 H1 TIP3W2220 14.232 45.526 37.881 0.00 0.00 WT1 +ATOM 7333 H2 TIP3W2220 15.453 46.243 37.345 0.00 0.00 WT1 +ATOM 7334 OH2 TIP3W2221 30.739 20.382 42.161 0.00 0.00 WT1 +ATOM 7335 H1 TIP3W2221 31.495 20.816 42.556 0.00 0.00 WT1 +ATOM 7336 H2 TIP3W2221 30.220 21.096 41.790 0.00 0.00 WT1 +ATOM 7337 OH2 TIP3W2222 26.755 29.628 54.971 0.00 0.00 WT1 +ATOM 7338 H1 TIP3W2222 27.076 30.136 55.716 0.00 0.00 WT1 +ATOM 7339 H2 TIP3W2222 25.862 29.383 55.216 0.00 0.00 WT1 +ATOM 7340 OH2 TIP3W2223 46.200 23.718 3.472 0.00 0.00 WT1 +ATOM 7341 H1 TIP3W2223 45.839 24.195 2.725 0.00 0.00 WT1 +ATOM 7342 H2 TIP3W2223 46.221 24.362 4.180 0.00 0.00 WT1 +ATOM 7343 OH2 TIP3W2224 36.672 22.442 60.111 0.00 0.00 WT1 +ATOM 7344 H1 TIP3W2224 37.226 23.220 60.182 0.00 0.00 WT1 +ATOM 7345 H2 TIP3W2224 35.933 22.620 60.693 0.00 0.00 WT1 +ATOM 7346 OH2 TIP3W2225 28.267 67.077 58.420 0.00 0.00 WT1 +ATOM 7347 H1 TIP3W2225 27.548 66.482 58.208 0.00 0.00 WT1 +ATOM 7348 H2 TIP3W2225 28.394 67.592 57.623 0.00 0.00 WT1 +ATOM 7349 OH2 TIP3W2226 37.258 26.155 21.830 0.00 0.00 WT1 +ATOM 7350 H1 TIP3W2226 37.034 26.354 22.739 0.00 0.00 WT1 +ATOM 7351 H2 TIP3W2226 36.481 25.717 21.482 0.00 0.00 WT1 +ATOM 7352 OH2 TIP3W2227 68.079 26.867 22.070 0.00 0.00 WT1 +ATOM 7353 H1 TIP3W2227 67.712 26.274 22.726 0.00 0.00 WT1 +ATOM 7354 H2 TIP3W2227 68.182 26.325 21.288 0.00 0.00 WT1 +ATOM 7355 OH2 TIP3W2228 69.931 51.237 64.939 0.00 0.00 WT1 +ATOM 7356 H1 TIP3W2228 69.338 51.239 65.690 0.00 0.00 WT1 +ATOM 7357 H2 TIP3W2228 70.373 52.085 64.981 0.00 0.00 WT1 +ATOM 7358 OH2 TIP3W2229 55.169 25.179 51.583 0.00 0.00 WT1 +ATOM 7359 H1 TIP3W2229 54.437 24.588 51.761 0.00 0.00 WT1 +ATOM 7360 H2 TIP3W2229 55.606 25.281 52.428 0.00 0.00 WT1 +ATOM 7361 OH2 TIP3W2230 67.853 49.380 10.652 0.00 0.00 WT1 +ATOM 7362 H1 TIP3W2230 67.654 48.954 11.485 0.00 0.00 WT1 +ATOM 7363 H2 TIP3W2230 67.009 49.440 10.205 0.00 0.00 WT1 +ATOM 7364 OH2 TIP3W2231 51.072 29.104 27.200 0.00 0.00 WT1 +ATOM 7365 H1 TIP3W2231 51.182 28.315 26.669 0.00 0.00 WT1 +ATOM 7366 H2 TIP3W2231 51.745 29.033 27.877 0.00 0.00 WT1 +ATOM 7367 OH2 TIP3W2232 2.306 65.229 46.454 0.00 0.00 WT1 +ATOM 7368 H1 TIP3W2232 2.741 64.377 46.483 0.00 0.00 WT1 +ATOM 7369 H2 TIP3W2232 2.985 65.835 46.156 0.00 0.00 WT1 +ATOM 7370 OH2 TIP3W2233 66.729 4.406 49.311 0.00 0.00 WT1 +ATOM 7371 H1 TIP3W2233 66.267 4.528 50.140 0.00 0.00 WT1 +ATOM 7372 H2 TIP3W2233 66.036 4.382 48.651 0.00 0.00 WT1 +ATOM 7373 OH2 TIP3W2234 53.105 28.083 4.487 0.00 0.00 WT1 +ATOM 7374 H1 TIP3W2234 52.866 28.217 5.404 0.00 0.00 WT1 +ATOM 7375 H2 TIP3W2234 54.057 27.980 4.499 0.00 0.00 WT1 +ATOM 7376 OH2 TIP3W2235 53.664 54.580 34.619 0.00 0.00 WT1 +ATOM 7377 H1 TIP3W2235 53.582 53.728 35.048 0.00 0.00 WT1 +ATOM 7378 H2 TIP3W2235 52.795 54.750 34.255 0.00 0.00 WT1 +ATOM 7379 OH2 TIP3W2236 68.430 52.807 20.770 0.00 0.00 WT1 +ATOM 7380 H1 TIP3W2236 68.688 53.559 20.237 0.00 0.00 WT1 +ATOM 7381 H2 TIP3W2236 67.488 52.919 20.903 0.00 0.00 WT1 +ATOM 7382 OH2 TIP3W2237 14.231 41.005 32.909 0.00 0.00 WT1 +ATOM 7383 H1 TIP3W2237 13.481 40.480 33.189 0.00 0.00 WT1 +ATOM 7384 H2 TIP3W2237 14.981 40.609 33.351 0.00 0.00 WT1 +ATOM 7385 OH2 TIP3W2238 26.703 63.840 55.269 0.00 0.00 WT1 +ATOM 7386 H1 TIP3W2238 25.935 64.257 54.881 0.00 0.00 WT1 +ATOM 7387 H2 TIP3W2238 27.448 64.249 54.827 0.00 0.00 WT1 +ATOM 7388 OH2 TIP3W2239 51.274 10.837 15.954 0.00 0.00 WT1 +ATOM 7389 H1 TIP3W2239 50.984 11.078 15.075 0.00 0.00 WT1 +ATOM 7390 H2 TIP3W2239 52.225 10.938 15.930 0.00 0.00 WT1 +ATOM 7391 OH2 TIP3W2240 27.444 53.363 30.636 0.00 0.00 WT1 +ATOM 7392 H1 TIP3W2240 27.644 54.214 31.025 0.00 0.00 WT1 +ATOM 7393 H2 TIP3W2240 26.678 53.525 30.085 0.00 0.00 WT1 +ATOM 7394 OH2 TIP3W2241 58.360 44.716 26.810 0.00 0.00 WT1 +ATOM 7395 H1 TIP3W2241 58.060 45.329 27.481 0.00 0.00 WT1 +ATOM 7396 H2 TIP3W2241 58.264 43.853 27.212 0.00 0.00 WT1 +ATOM 7397 OH2 TIP3W2242 37.335 3.191 29.214 0.00 0.00 WT1 +ATOM 7398 H1 TIP3W2242 37.159 2.386 28.727 0.00 0.00 WT1 +ATOM 7399 H2 TIP3W2242 36.477 3.606 29.309 0.00 0.00 WT1 +ATOM 7400 OH2 TIP3W2243 6.798 11.360 48.193 0.00 0.00 WT1 +ATOM 7401 H1 TIP3W2243 6.357 11.844 47.495 0.00 0.00 WT1 +ATOM 7402 H2 TIP3W2243 7.635 11.097 47.812 0.00 0.00 WT1 +ATOM 7403 OH2 TIP3W2244 28.579 58.685 66.748 0.00 0.00 WT1 +ATOM 7404 H1 TIP3W2244 29.137 58.633 67.524 0.00 0.00 WT1 +ATOM 7405 H2 TIP3W2244 29.066 59.238 66.138 0.00 0.00 WT1 +ATOM 7406 OH2 TIP3W2245 6.805 39.185 11.796 0.00 0.00 WT1 +ATOM 7407 H1 TIP3W2245 5.989 39.039 12.274 0.00 0.00 WT1 +ATOM 7408 H2 TIP3W2245 7.490 38.878 12.390 0.00 0.00 WT1 +ATOM 7409 OH2 TIP3W2246 5.889 20.067 29.716 0.00 0.00 WT1 +ATOM 7410 H1 TIP3W2246 5.384 19.504 29.129 0.00 0.00 WT1 +ATOM 7411 H2 TIP3W2246 6.200 19.480 30.404 0.00 0.00 WT1 +ATOM 7412 OH2 TIP3W2247 67.918 11.751 4.117 0.00 0.00 WT1 +ATOM 7413 H1 TIP3W2247 67.017 12.074 4.119 0.00 0.00 WT1 +ATOM 7414 H2 TIP3W2247 68.172 11.742 5.040 0.00 0.00 WT1 +ATOM 7415 OH2 TIP3W2248 48.439 57.846 17.325 0.00 0.00 WT1 +ATOM 7416 H1 TIP3W2248 48.941 58.628 17.555 0.00 0.00 WT1 +ATOM 7417 H2 TIP3W2248 48.683 57.200 17.988 0.00 0.00 WT1 +ATOM 7418 OH2 TIP3W2249 50.891 22.769 57.396 0.00 0.00 WT1 +ATOM 7419 H1 TIP3W2249 51.366 21.970 57.169 0.00 0.00 WT1 +ATOM 7420 H2 TIP3W2249 50.169 22.471 57.948 0.00 0.00 WT1 +ATOM 7421 OH2 TIP3W2250 19.429 6.523 58.686 0.00 0.00 WT1 +ATOM 7422 H1 TIP3W2250 18.606 6.903 58.377 0.00 0.00 WT1 +ATOM 7423 H2 TIP3W2250 19.725 7.120 59.373 0.00 0.00 WT1 +ATOM 7424 OH2 TIP3W2251 34.723 67.153 60.945 0.00 0.00 WT1 +ATOM 7425 H1 TIP3W2251 34.202 66.928 61.716 0.00 0.00 WT1 +ATOM 7426 H2 TIP3W2251 34.932 68.080 61.058 0.00 0.00 WT1 +ATOM 7427 OH2 TIP3W2252 69.817 59.493 66.869 0.00 0.00 WT1 +ATOM 7428 H1 TIP3W2252 70.259 60.138 67.420 0.00 0.00 WT1 +ATOM 7429 H2 TIP3W2252 70.525 58.958 66.510 0.00 0.00 WT1 +ATOM 7430 OH2 TIP3W2253 28.855 56.688 69.132 0.00 0.00 WT1 +ATOM 7431 H1 TIP3W2253 29.553 56.111 69.442 0.00 0.00 WT1 +ATOM 7432 H2 TIP3W2253 28.715 56.428 68.222 0.00 0.00 WT1 +ATOM 7433 OH2 TIP3W2254 23.734 24.624 4.776 0.00 0.00 WT1 +ATOM 7434 H1 TIP3W2254 23.325 23.891 4.316 0.00 0.00 WT1 +ATOM 7435 H2 TIP3W2254 23.223 25.389 4.509 0.00 0.00 WT1 +ATOM 7436 OH2 TIP3W2255 10.429 16.833 17.303 0.00 0.00 WT1 +ATOM 7437 H1 TIP3W2255 10.961 17.577 17.584 0.00 0.00 WT1 +ATOM 7438 H2 TIP3W2255 10.603 16.754 16.365 0.00 0.00 WT1 +ATOM 7439 OH2 TIP3W2256 44.668 64.287 21.111 0.00 0.00 WT1 +ATOM 7440 H1 TIP3W2256 45.380 64.500 21.714 0.00 0.00 WT1 +ATOM 7441 H2 TIP3W2256 44.662 63.330 21.074 0.00 0.00 WT1 +ATOM 7442 OH2 TIP3W2257 62.315 14.035 61.582 0.00 0.00 WT1 +ATOM 7443 H1 TIP3W2257 61.393 13.817 61.443 0.00 0.00 WT1 +ATOM 7444 H2 TIP3W2257 62.309 14.962 61.821 0.00 0.00 WT1 +ATOM 7445 OH2 TIP3W2258 37.325 7.195 61.205 0.00 0.00 WT1 +ATOM 7446 H1 TIP3W2258 36.669 7.669 61.716 0.00 0.00 WT1 +ATOM 7447 H2 TIP3W2258 36.988 7.209 60.309 0.00 0.00 WT1 +ATOM 7448 OH2 TIP3W2260 7.148 4.909 40.325 0.00 0.00 WT1 +ATOM 7449 H1 TIP3W2260 7.029 4.910 39.376 0.00 0.00 WT1 +ATOM 7450 H2 TIP3W2260 6.484 4.301 40.650 0.00 0.00 WT1 +ATOM 7451 OH2 TIP3W2261 43.563 11.997 40.267 0.00 0.00 WT1 +ATOM 7452 H1 TIP3W2261 43.189 12.773 40.685 0.00 0.00 WT1 +ATOM 7453 H2 TIP3W2261 42.812 11.548 39.880 0.00 0.00 WT1 +ATOM 7454 OH2 TIP3W2262 57.913 39.004 31.339 0.00 0.00 WT1 +ATOM 7455 H1 TIP3W2262 57.281 39.055 30.622 0.00 0.00 WT1 +ATOM 7456 H2 TIP3W2262 57.382 38.833 32.116 0.00 0.00 WT1 +ATOM 7457 OH2 TIP3W2263 52.428 45.076 19.089 0.00 0.00 WT1 +ATOM 7458 H1 TIP3W2263 53.308 45.149 18.720 0.00 0.00 WT1 +ATOM 7459 H2 TIP3W2263 52.279 44.134 19.168 0.00 0.00 WT1 +ATOM 7460 OH2 TIP3W2264 35.523 46.718 48.989 0.00 0.00 WT1 +ATOM 7461 H1 TIP3W2264 35.648 45.856 49.386 0.00 0.00 WT1 +ATOM 7462 H2 TIP3W2264 36.014 46.677 48.168 0.00 0.00 WT1 +ATOM 7463 OH2 TIP3W2265 34.833 10.889 45.801 0.00 0.00 WT1 +ATOM 7464 H1 TIP3W2265 34.490 11.555 45.205 0.00 0.00 WT1 +ATOM 7465 H2 TIP3W2265 35.761 10.820 45.575 0.00 0.00 WT1 +ATOM 7466 OH2 TIP3W2266 57.145 20.649 41.738 0.00 0.00 WT1 +ATOM 7467 H1 TIP3W2266 56.267 20.536 41.375 0.00 0.00 WT1 +ATOM 7468 H2 TIP3W2266 57.084 21.441 42.272 0.00 0.00 WT1 +ATOM 7469 OH2 TIP3W2267 42.389 45.950 48.315 0.00 0.00 WT1 +ATOM 7470 H1 TIP3W2267 42.245 45.092 48.714 0.00 0.00 WT1 +ATOM 7471 H2 TIP3W2267 41.907 46.559 48.875 0.00 0.00 WT1 +ATOM 7472 OH2 TIP3W2268 3.104 1.363 30.426 0.00 0.00 WT1 +ATOM 7473 H1 TIP3W2268 3.487 2.235 30.521 0.00 0.00 WT1 +ATOM 7474 H2 TIP3W2268 3.500 1.012 29.629 0.00 0.00 WT1 +ATOM 7475 OH2 TIP3W2269 13.237 6.963 10.623 0.00 0.00 WT1 +ATOM 7476 H1 TIP3W2269 13.312 7.794 10.154 0.00 0.00 WT1 +ATOM 7477 H2 TIP3W2269 14.079 6.531 10.482 0.00 0.00 WT1 +ATOM 7478 OH2 TIP3W2270 17.070 48.059 27.355 0.00 0.00 WT1 +ATOM 7479 H1 TIP3W2270 16.986 48.845 26.815 0.00 0.00 WT1 +ATOM 7480 H2 TIP3W2270 18.014 47.928 27.444 0.00 0.00 WT1 +ATOM 7481 OH2 TIP3W2271 33.272 35.530 1.126 0.00 0.00 WT1 +ATOM 7482 H1 TIP3W2271 32.532 35.562 0.519 0.00 0.00 WT1 +ATOM 7483 H2 TIP3W2271 32.929 35.893 1.942 0.00 0.00 WT1 +ATOM 7484 OH2 TIP3W2272 23.089 22.323 59.566 0.00 0.00 WT1 +ATOM 7485 H1 TIP3W2272 23.143 23.278 59.597 0.00 0.00 WT1 +ATOM 7486 H2 TIP3W2272 23.692 22.026 60.247 0.00 0.00 WT1 +ATOM 7487 OH2 TIP3W2273 15.004 39.911 29.940 0.00 0.00 WT1 +ATOM 7488 H1 TIP3W2273 15.014 40.785 30.330 0.00 0.00 WT1 +ATOM 7489 H2 TIP3W2273 15.926 39.658 29.895 0.00 0.00 WT1 +ATOM 7490 OH2 TIP3W2274 9.830 67.011 66.217 0.00 0.00 WT1 +ATOM 7491 H1 TIP3W2274 8.911 67.184 66.013 0.00 0.00 WT1 +ATOM 7492 H2 TIP3W2274 10.235 66.831 65.369 0.00 0.00 WT1 +ATOM 7493 OH2 TIP3W2275 70.972 68.092 15.944 0.00 0.00 WT1 +ATOM 7494 H1 TIP3W2275 70.445 68.749 16.399 0.00 0.00 WT1 +ATOM 7495 H2 TIP3W2275 70.552 67.998 15.089 0.00 0.00 WT1 +ATOM 7496 OH2 TIP3W2276 20.446 38.242 64.341 0.00 0.00 WT1 +ATOM 7497 H1 TIP3W2276 21.033 37.514 64.136 0.00 0.00 WT1 +ATOM 7498 H2 TIP3W2276 19.633 37.822 64.622 0.00 0.00 WT1 +ATOM 7499 OH2 TIP3W2277 5.693 31.109 65.901 0.00 0.00 WT1 +ATOM 7500 H1 TIP3W2277 5.145 31.570 65.265 0.00 0.00 WT1 +ATOM 7501 H2 TIP3W2277 5.681 30.197 65.610 0.00 0.00 WT1 +ATOM 7502 OH2 TIP3W2278 67.266 24.493 6.143 0.00 0.00 WT1 +ATOM 7503 H1 TIP3W2278 67.852 24.910 5.511 0.00 0.00 WT1 +ATOM 7504 H2 TIP3W2278 67.163 23.598 5.821 0.00 0.00 WT1 +ATOM 7505 OH2 TIP3W2279 32.944 33.375 27.011 0.00 0.00 WT1 +ATOM 7506 H1 TIP3W2279 32.503 32.662 26.548 0.00 0.00 WT1 +ATOM 7507 H2 TIP3W2279 33.396 33.864 26.323 0.00 0.00 WT1 +ATOM 7508 OH2 TIP3W2280 45.697 58.860 1.980 0.00 0.00 WT1 +ATOM 7509 H1 TIP3W2280 44.928 58.295 1.895 0.00 0.00 WT1 +ATOM 7510 H2 TIP3W2280 45.372 59.640 2.429 0.00 0.00 WT1 +ATOM 7511 OH2 TIP3W2281 60.417 69.266 42.886 0.00 0.00 WT1 +ATOM 7512 H1 TIP3W2281 61.149 68.871 42.414 0.00 0.00 WT1 +ATOM 7513 H2 TIP3W2281 59.672 68.697 42.694 0.00 0.00 WT1 +ATOM 7514 OH2 TIP3W2282 18.834 18.319 53.194 0.00 0.00 WT1 +ATOM 7515 H1 TIP3W2282 19.086 17.410 53.353 0.00 0.00 WT1 +ATOM 7516 H2 TIP3W2282 19.048 18.774 54.009 0.00 0.00 WT1 +ATOM 7517 OH2 TIP3W2283 20.121 33.405 25.270 0.00 0.00 WT1 +ATOM 7518 H1 TIP3W2283 19.763 34.277 25.437 0.00 0.00 WT1 +ATOM 7519 H2 TIP3W2283 19.701 33.126 24.457 0.00 0.00 WT1 +ATOM 7520 OH2 TIP3W2284 20.079 46.100 70.058 0.00 0.00 WT1 +ATOM 7521 H1 TIP3W2284 19.718 45.812 69.220 0.00 0.00 WT1 +ATOM 7522 H2 TIP3W2284 19.546 45.652 70.715 0.00 0.00 WT1 +ATOM 7523 OH2 TIP3W2285 35.984 45.615 11.034 0.00 0.00 WT1 +ATOM 7524 H1 TIP3W2285 36.831 45.982 10.780 0.00 0.00 WT1 +ATOM 7525 H2 TIP3W2285 35.347 46.090 10.500 0.00 0.00 WT1 +ATOM 7526 OH2 TIP3W2286 18.598 44.663 5.385 0.00 0.00 WT1 +ATOM 7527 H1 TIP3W2286 18.016 44.555 6.137 0.00 0.00 WT1 +ATOM 7528 H2 TIP3W2286 19.107 43.853 5.357 0.00 0.00 WT1 +ATOM 7529 OH2 TIP3W2287 69.122 4.049 18.761 0.00 0.00 WT1 +ATOM 7530 H1 TIP3W2287 68.646 4.851 18.976 0.00 0.00 WT1 +ATOM 7531 H2 TIP3W2287 68.518 3.342 18.990 0.00 0.00 WT1 +ATOM 7532 OH2 TIP3W2288 24.944 44.128 49.743 0.00 0.00 WT1 +ATOM 7533 H1 TIP3W2288 24.270 44.715 50.086 0.00 0.00 WT1 +ATOM 7534 H2 TIP3W2288 25.262 43.652 50.510 0.00 0.00 WT1 +ATOM 7535 OH2 TIP3W2289 40.097 2.301 35.103 0.00 0.00 WT1 +ATOM 7536 H1 TIP3W2289 40.731 2.557 34.433 0.00 0.00 WT1 +ATOM 7537 H2 TIP3W2289 39.464 3.018 35.120 0.00 0.00 WT1 +ATOM 7538 OH2 TIP3W2290 42.081 20.144 32.739 0.00 0.00 WT1 +ATOM 7539 H1 TIP3W2290 42.196 19.366 32.193 0.00 0.00 WT1 +ATOM 7540 H2 TIP3W2290 41.137 20.193 32.891 0.00 0.00 WT1 +ATOM 7541 OH2 TIP3W2291 2.239 22.367 27.746 0.00 0.00 WT1 +ATOM 7542 H1 TIP3W2291 1.976 23.021 27.098 0.00 0.00 WT1 +ATOM 7543 H2 TIP3W2291 3.130 22.615 27.990 0.00 0.00 WT1 +ATOM 7544 OH2 TIP3W2292 45.248 7.146 2.860 0.00 0.00 WT1 +ATOM 7545 H1 TIP3W2292 45.164 7.141 1.907 0.00 0.00 WT1 +ATOM 7546 H2 TIP3W2292 46.152 7.417 3.020 0.00 0.00 WT1 +ATOM 7547 OH2 TIP3W2293 43.836 58.172 40.675 0.00 0.00 WT1 +ATOM 7548 H1 TIP3W2293 43.942 58.449 39.765 0.00 0.00 WT1 +ATOM 7549 H2 TIP3W2293 44.729 58.100 41.010 0.00 0.00 WT1 +ATOM 7550 OH2 TIP3W2294 54.601 36.607 68.477 0.00 0.00 WT1 +ATOM 7551 H1 TIP3W2294 54.395 36.199 67.636 0.00 0.00 WT1 +ATOM 7552 H2 TIP3W2294 54.018 37.364 68.526 0.00 0.00 WT1 +ATOM 7553 OH2 TIP3W2295 9.305 51.475 35.138 0.00 0.00 WT1 +ATOM 7554 H1 TIP3W2295 9.574 51.990 35.899 0.00 0.00 WT1 +ATOM 7555 H2 TIP3W2295 10.034 50.873 34.986 0.00 0.00 WT1 +ATOM 7556 OH2 TIP3W2296 20.750 30.115 49.302 0.00 0.00 WT1 +ATOM 7557 H1 TIP3W2296 21.462 29.761 48.769 0.00 0.00 WT1 +ATOM 7558 H2 TIP3W2296 20.456 30.891 48.825 0.00 0.00 WT1 +ATOM 7559 OH2 TIP3W2297 1.883 41.288 24.384 0.00 0.00 WT1 +ATOM 7560 H1 TIP3W2297 2.707 41.026 24.795 0.00 0.00 WT1 +ATOM 7561 H2 TIP3W2297 1.866 40.812 23.554 0.00 0.00 WT1 +ATOM 7562 OH2 TIP3W2298 66.185 50.320 25.231 0.00 0.00 WT1 +ATOM 7563 H1 TIP3W2298 66.183 51.114 25.765 0.00 0.00 WT1 +ATOM 7564 H2 TIP3W2298 65.260 50.135 25.071 0.00 0.00 WT1 +ATOM 7565 OH2 TIP3W2299 22.569 18.439 13.424 0.00 0.00 WT1 +ATOM 7566 H1 TIP3W2299 23.141 18.941 12.843 0.00 0.00 WT1 +ATOM 7567 H2 TIP3W2299 23.070 18.350 14.235 0.00 0.00 WT1 +ATOM 7568 OH2 TIP3W2300 63.645 64.850 66.529 0.00 0.00 WT1 +ATOM 7569 H1 TIP3W2300 64.485 65.293 66.405 0.00 0.00 WT1 +ATOM 7570 H2 TIP3W2300 63.249 64.839 65.658 0.00 0.00 WT1 +ATOM 7571 OH2 TIP3W2301 56.790 53.853 63.056 0.00 0.00 WT1 +ATOM 7572 H1 TIP3W2301 55.967 54.335 63.134 0.00 0.00 WT1 +ATOM 7573 H2 TIP3W2301 56.541 52.934 63.154 0.00 0.00 WT1 +ATOM 7574 OH2 TIP3W2302 65.228 39.100 42.966 0.00 0.00 WT1 +ATOM 7575 H1 TIP3W2302 65.120 39.751 43.659 0.00 0.00 WT1 +ATOM 7576 H2 TIP3W2302 65.825 39.512 42.341 0.00 0.00 WT1 +ATOM 7577 OH2 TIP3W2303 14.077 52.275 43.507 0.00 0.00 WT1 +ATOM 7578 H1 TIP3W2303 13.949 52.782 42.705 0.00 0.00 WT1 +ATOM 7579 H2 TIP3W2303 14.920 52.575 43.848 0.00 0.00 WT1 +ATOM 7580 OH2 TIP3W2305 6.224 1.160 30.141 0.00 0.00 WT1 +ATOM 7581 H1 TIP3W2305 7.107 0.801 30.217 0.00 0.00 WT1 +ATOM 7582 H2 TIP3W2305 6.099 1.294 29.202 0.00 0.00 WT1 +ATOM 7583 OH2 TIP3W2306 12.306 50.253 27.734 0.00 0.00 WT1 +ATOM 7584 H1 TIP3W2306 12.279 51.163 27.437 0.00 0.00 WT1 +ATOM 7585 H2 TIP3W2306 13.180 50.151 28.111 0.00 0.00 WT1 +ATOM 7586 OH2 TIP3W2307 59.884 57.022 57.213 0.00 0.00 WT1 +ATOM 7587 H1 TIP3W2307 58.956 56.923 56.999 0.00 0.00 WT1 +ATOM 7588 H2 TIP3W2307 60.330 56.405 56.633 0.00 0.00 WT1 +ATOM 7589 OH2 TIP3W2308 27.795 2.480 61.901 0.00 0.00 WT1 +ATOM 7590 H1 TIP3W2308 28.367 1.785 62.227 0.00 0.00 WT1 +ATOM 7591 H2 TIP3W2308 28.063 2.603 60.990 0.00 0.00 WT1 +ATOM 7592 OH2 TIP3W2309 38.113 23.842 66.487 0.00 0.00 WT1 +ATOM 7593 H1 TIP3W2309 38.336 23.263 67.216 0.00 0.00 WT1 +ATOM 7594 H2 TIP3W2309 37.515 24.486 66.866 0.00 0.00 WT1 +ATOM 7595 OH2 TIP3W2310 31.015 59.258 68.690 0.00 0.00 WT1 +ATOM 7596 H1 TIP3W2310 31.914 59.550 68.544 0.00 0.00 WT1 +ATOM 7597 H2 TIP3W2310 31.105 58.412 69.129 0.00 0.00 WT1 +ATOM 7598 OH2 TIP3W2311 49.560 11.997 64.799 0.00 0.00 WT1 +ATOM 7599 H1 TIP3W2311 49.951 11.123 64.806 0.00 0.00 WT1 +ATOM 7600 H2 TIP3W2311 48.628 11.843 64.953 0.00 0.00 WT1 +ATOM 7601 OH2 TIP3W2313 18.265 60.196 69.001 0.00 0.00 WT1 +ATOM 7602 H1 TIP3W2313 18.073 59.570 68.303 0.00 0.00 WT1 +ATOM 7603 H2 TIP3W2313 18.421 61.023 68.546 0.00 0.00 WT1 +ATOM 7604 OH2 TIP3W2314 25.395 37.805 5.251 0.00 0.00 WT1 +ATOM 7605 H1 TIP3W2314 25.608 36.922 5.554 0.00 0.00 WT1 +ATOM 7606 H2 TIP3W2314 24.711 37.674 4.594 0.00 0.00 WT1 +ATOM 7607 OH2 TIP3W2315 26.037 16.438 19.161 0.00 0.00 WT1 +ATOM 7608 H1 TIP3W2315 26.622 17.193 19.103 0.00 0.00 WT1 +ATOM 7609 H2 TIP3W2315 25.933 16.145 18.255 0.00 0.00 WT1 +ATOM 7610 OH2 TIP3W2316 9.512 42.928 26.086 0.00 0.00 WT1 +ATOM 7611 H1 TIP3W2316 9.717 43.826 26.345 0.00 0.00 WT1 +ATOM 7612 H2 TIP3W2316 9.721 42.401 26.858 0.00 0.00 WT1 +ATOM 7613 OH2 TIP3W2317 25.341 43.651 19.947 0.00 0.00 WT1 +ATOM 7614 H1 TIP3W2317 26.099 44.229 19.856 0.00 0.00 WT1 +ATOM 7615 H2 TIP3W2317 24.616 44.144 19.564 0.00 0.00 WT1 +ATOM 7616 OH2 TIP3W2318 55.820 56.942 23.632 0.00 0.00 WT1 +ATOM 7617 H1 TIP3W2318 55.315 57.192 24.406 0.00 0.00 WT1 +ATOM 7618 H2 TIP3W2318 55.723 55.991 23.579 0.00 0.00 WT1 +ATOM 7619 OH2 TIP3W2319 7.915 56.843 28.050 0.00 0.00 WT1 +ATOM 7620 H1 TIP3W2319 7.898 57.511 27.366 0.00 0.00 WT1 +ATOM 7621 H2 TIP3W2319 8.752 56.394 27.926 0.00 0.00 WT1 +ATOM 7622 OH2 TIP3W2320 64.328 4.118 44.615 0.00 0.00 WT1 +ATOM 7623 H1 TIP3W2320 63.925 3.442 44.072 0.00 0.00 WT1 +ATOM 7624 H2 TIP3W2320 64.128 4.939 44.165 0.00 0.00 WT1 +ATOM 7625 OH2 TIP3W2321 1.739 15.081 50.485 0.00 0.00 WT1 +ATOM 7626 H1 TIP3W2321 1.099 14.373 50.416 0.00 0.00 WT1 +ATOM 7627 H2 TIP3W2321 1.918 15.331 49.578 0.00 0.00 WT1 +ATOM 7628 OH2 TIP3W2322 33.845 8.162 8.968 0.00 0.00 WT1 +ATOM 7629 H1 TIP3W2322 34.631 8.706 8.921 0.00 0.00 WT1 +ATOM 7630 H2 TIP3W2322 33.270 8.510 8.286 0.00 0.00 WT1 +ATOM 7631 OH2 TIP3W2323 42.499 24.666 6.425 0.00 0.00 WT1 +ATOM 7632 H1 TIP3W2323 42.493 24.445 7.357 0.00 0.00 WT1 +ATOM 7633 H2 TIP3W2323 42.290 25.600 6.399 0.00 0.00 WT1 +ATOM 7634 OH2 TIP3W2324 45.372 43.225 54.472 0.00 0.00 WT1 +ATOM 7635 H1 TIP3W2324 46.314 43.231 54.304 0.00 0.00 WT1 +ATOM 7636 H2 TIP3W2324 45.277 43.659 55.320 0.00 0.00 WT1 +ATOM 7637 OH2 TIP3W2325 28.960 18.393 40.705 0.00 0.00 WT1 +ATOM 7638 H1 TIP3W2325 28.399 17.738 40.288 0.00 0.00 WT1 +ATOM 7639 H2 TIP3W2325 28.599 19.233 40.424 0.00 0.00 WT1 +ATOM 7640 OH2 TIP3W2326 14.434 67.114 14.584 0.00 0.00 WT1 +ATOM 7641 H1 TIP3W2326 14.091 66.771 13.759 0.00 0.00 WT1 +ATOM 7642 H2 TIP3W2326 14.328 66.394 15.206 0.00 0.00 WT1 +ATOM 7643 OH2 TIP3W2327 18.266 42.596 46.962 0.00 0.00 WT1 +ATOM 7644 H1 TIP3W2327 18.710 42.200 47.713 0.00 0.00 WT1 +ATOM 7645 H2 TIP3W2327 17.686 41.908 46.637 0.00 0.00 WT1 +ATOM 7646 OH2 TIP3W2328 37.939 67.236 58.420 0.00 0.00 WT1 +ATOM 7647 H1 TIP3W2328 37.191 67.829 58.493 0.00 0.00 WT1 +ATOM 7648 H2 TIP3W2328 38.452 67.586 57.692 0.00 0.00 WT1 +ATOM 7649 OH2 TIP3W2329 19.629 18.864 62.532 0.00 0.00 WT1 +ATOM 7650 H1 TIP3W2329 20.415 18.642 62.032 0.00 0.00 WT1 +ATOM 7651 H2 TIP3W2329 18.904 18.551 61.991 0.00 0.00 WT1 +ATOM 7652 OH2 TIP3W2330 54.525 56.396 11.218 0.00 0.00 WT1 +ATOM 7653 H1 TIP3W2330 54.493 55.464 11.434 0.00 0.00 WT1 +ATOM 7654 H2 TIP3W2330 54.890 56.811 12.000 0.00 0.00 WT1 +ATOM 7655 OH2 TIP3W2331 30.052 20.175 14.438 0.00 0.00 WT1 +ATOM 7656 H1 TIP3W2331 30.121 19.451 13.816 0.00 0.00 WT1 +ATOM 7657 H2 TIP3W2331 30.686 20.821 14.126 0.00 0.00 WT1 +ATOM 7658 OH2 TIP3W2332 45.769 60.026 35.779 0.00 0.00 WT1 +ATOM 7659 H1 TIP3W2332 45.236 59.231 35.778 0.00 0.00 WT1 +ATOM 7660 H2 TIP3W2332 45.754 60.325 36.688 0.00 0.00 WT1 +ATOM 7661 OH2 TIP3W2333 12.635 61.013 15.262 0.00 0.00 WT1 +ATOM 7662 H1 TIP3W2333 13.428 60.809 14.766 0.00 0.00 WT1 +ATOM 7663 H2 TIP3W2333 12.433 61.919 15.029 0.00 0.00 WT1 +ATOM 7664 OH2 TIP3W2334 18.640 29.422 12.744 0.00 0.00 WT1 +ATOM 7665 H1 TIP3W2334 18.832 30.022 12.023 0.00 0.00 WT1 +ATOM 7666 H2 TIP3W2334 17.780 29.059 12.532 0.00 0.00 WT1 +ATOM 7667 OH2 TIP3W2335 9.455 62.484 70.236 0.00 0.00 WT1 +ATOM 7668 H1 TIP3W2335 9.706 61.608 69.940 0.00 0.00 WT1 +ATOM 7669 H2 TIP3W2335 8.999 62.868 69.487 0.00 0.00 WT1 +ATOM 7670 OH2 TIP3W2336 8.896 0.828 31.159 0.00 0.00 WT1 +ATOM 7671 H1 TIP3W2336 9.684 0.940 30.627 0.00 0.00 WT1 +ATOM 7672 H2 TIP3W2336 9.170 1.063 32.046 0.00 0.00 WT1 +ATOM 7673 OH2 TIP3W2337 38.630 36.006 9.008 0.00 0.00 WT1 +ATOM 7674 H1 TIP3W2337 39.043 36.705 9.515 0.00 0.00 WT1 +ATOM 7675 H2 TIP3W2337 38.199 35.457 9.663 0.00 0.00 WT1 +ATOM 7676 OH2 TIP3W2338 22.753 67.828 52.623 0.00 0.00 WT1 +ATOM 7677 H1 TIP3W2338 21.958 67.373 52.901 0.00 0.00 WT1 +ATOM 7678 H2 TIP3W2338 22.692 68.691 53.032 0.00 0.00 WT1 +ATOM 7679 OH2 TIP3W2339 49.103 5.935 50.278 0.00 0.00 WT1 +ATOM 7680 H1 TIP3W2339 49.376 5.886 51.194 0.00 0.00 WT1 +ATOM 7681 H2 TIP3W2339 48.157 5.797 50.301 0.00 0.00 WT1 +ATOM 7682 OH2 TIP3W2340 23.874 64.862 32.172 0.00 0.00 WT1 +ATOM 7683 H1 TIP3W2340 24.470 65.564 31.910 0.00 0.00 WT1 +ATOM 7684 H2 TIP3W2340 23.951 64.826 33.125 0.00 0.00 WT1 +ATOM 7685 OH2 TIP3W2341 64.950 67.407 12.174 0.00 0.00 WT1 +ATOM 7686 H1 TIP3W2341 65.566 66.730 12.455 0.00 0.00 WT1 +ATOM 7687 H2 TIP3W2341 64.332 67.486 12.901 0.00 0.00 WT1 +ATOM 7688 OH2 TIP3W2342 1.527 70.900 64.629 0.00 0.00 WT1 +ATOM 7689 H1 TIP3W2342 1.656 70.997 65.573 0.00 0.00 WT1 +ATOM 7690 H2 TIP3W2342 1.645 69.965 64.465 0.00 0.00 WT1 +ATOM 7691 OH2 TIP3W2344 53.955 64.770 68.946 0.00 0.00 WT1 +ATOM 7692 H1 TIP3W2344 53.323 64.858 68.233 0.00 0.00 WT1 +ATOM 7693 H2 TIP3W2344 54.676 64.267 68.568 0.00 0.00 WT1 +ATOM 7694 OH2 TIP3W2345 26.090 48.163 8.132 0.00 0.00 WT1 +ATOM 7695 H1 TIP3W2345 26.089 48.719 7.353 0.00 0.00 WT1 +ATOM 7696 H2 TIP3W2345 25.163 48.019 8.325 0.00 0.00 WT1 +ATOM 7697 OH2 TIP3W2346 18.890 7.790 13.553 0.00 0.00 WT1 +ATOM 7698 H1 TIP3W2346 18.237 8.175 12.968 0.00 0.00 WT1 +ATOM 7699 H2 TIP3W2346 18.510 6.953 13.820 0.00 0.00 WT1 +ATOM 7700 OH2 TIP3W2347 42.225 42.791 15.049 0.00 0.00 WT1 +ATOM 7701 H1 TIP3W2347 43.124 42.991 14.787 0.00 0.00 WT1 +ATOM 7702 H2 TIP3W2347 41.694 43.040 14.293 0.00 0.00 WT1 +ATOM 7703 OH2 TIP3W2348 43.305 5.787 66.401 0.00 0.00 WT1 +ATOM 7704 H1 TIP3W2348 43.955 5.298 66.905 0.00 0.00 WT1 +ATOM 7705 H2 TIP3W2348 42.592 5.165 66.261 0.00 0.00 WT1 +ATOM 7706 OH2 TIP3W2349 10.754 23.691 66.801 0.00 0.00 WT1 +ATOM 7707 H1 TIP3W2349 11.623 23.882 67.155 0.00 0.00 WT1 +ATOM 7708 H2 TIP3W2349 10.347 24.550 66.688 0.00 0.00 WT1 +ATOM 7709 OH2 TIP3W2350 55.538 19.033 3.609 0.00 0.00 WT1 +ATOM 7710 H1 TIP3W2350 55.037 18.602 2.917 0.00 0.00 WT1 +ATOM 7711 H2 TIP3W2350 56.161 19.591 3.143 0.00 0.00 WT1 +ATOM 7712 OH2 TIP3W2351 64.950 25.123 68.814 0.00 0.00 WT1 +ATOM 7713 H1 TIP3W2351 65.135 25.390 69.714 0.00 0.00 WT1 +ATOM 7714 H2 TIP3W2351 64.658 25.925 68.381 0.00 0.00 WT1 +ATOM 7715 OH2 TIP3W2352 21.984 57.219 31.788 0.00 0.00 WT1 +ATOM 7716 H1 TIP3W2352 22.428 57.049 30.957 0.00 0.00 WT1 +ATOM 7717 H2 TIP3W2352 21.120 56.822 31.684 0.00 0.00 WT1 +ATOM 7718 OH2 TIP3W2353 14.755 40.269 40.043 0.00 0.00 WT1 +ATOM 7719 H1 TIP3W2353 14.602 40.946 39.384 0.00 0.00 WT1 +ATOM 7720 H2 TIP3W2353 14.389 40.632 40.850 0.00 0.00 WT1 +ATOM 7721 OH2 TIP3W2354 37.885 43.194 26.255 0.00 0.00 WT1 +ATOM 7722 H1 TIP3W2354 37.619 42.980 25.361 0.00 0.00 WT1 +ATOM 7723 H2 TIP3W2354 38.690 42.696 26.392 0.00 0.00 WT1 +ATOM 7724 OH2 TIP3W2355 67.546 25.249 11.509 0.00 0.00 WT1 +ATOM 7725 H1 TIP3W2355 67.964 25.258 12.371 0.00 0.00 WT1 +ATOM 7726 H2 TIP3W2355 67.428 26.174 11.291 0.00 0.00 WT1 +ATOM 7727 OH2 TIP3W2356 64.614 59.530 40.247 0.00 0.00 WT1 +ATOM 7728 H1 TIP3W2356 64.935 58.931 39.573 0.00 0.00 WT1 +ATOM 7729 H2 TIP3W2356 63.678 59.340 40.312 0.00 0.00 WT1 +ATOM 7730 OH2 TIP3W2357 35.935 28.705 45.530 0.00 0.00 WT1 +ATOM 7731 H1 TIP3W2357 35.029 28.697 45.842 0.00 0.00 WT1 +ATOM 7732 H2 TIP3W2357 36.330 29.463 45.960 0.00 0.00 WT1 +ATOM 7733 OH2 TIP3W2358 35.210 38.663 27.171 0.00 0.00 WT1 +ATOM 7734 H1 TIP3W2358 35.770 39.426 27.311 0.00 0.00 WT1 +ATOM 7735 H2 TIP3W2358 34.624 38.922 26.460 0.00 0.00 WT1 +ATOM 7736 OH2 TIP3W2359 5.301 67.242 23.589 0.00 0.00 WT1 +ATOM 7737 H1 TIP3W2359 5.328 66.384 24.011 0.00 0.00 WT1 +ATOM 7738 H2 TIP3W2359 4.585 67.177 22.956 0.00 0.00 WT1 +ATOM 7739 OH2 TIP3W2360 34.117 6.223 28.060 0.00 0.00 WT1 +ATOM 7740 H1 TIP3W2360 34.368 5.362 27.725 0.00 0.00 WT1 +ATOM 7741 H2 TIP3W2360 34.847 6.485 28.621 0.00 0.00 WT1 +ATOM 7742 OH2 TIP3W2361 67.134 37.750 59.191 0.00 0.00 WT1 +ATOM 7743 H1 TIP3W2361 66.650 37.012 59.560 0.00 0.00 WT1 +ATOM 7744 H2 TIP3W2361 67.740 38.010 59.886 0.00 0.00 WT1 +ATOM 7745 OH2 TIP3W2362 60.949 16.309 17.687 0.00 0.00 WT1 +ATOM 7746 H1 TIP3W2362 61.533 15.914 17.040 0.00 0.00 WT1 +ATOM 7747 H2 TIP3W2362 61.527 16.572 18.403 0.00 0.00 WT1 +ATOM 7748 OH2 TIP3W2363 11.021 15.902 25.522 0.00 0.00 WT1 +ATOM 7749 H1 TIP3W2363 11.492 16.438 24.883 0.00 0.00 WT1 +ATOM 7750 H2 TIP3W2363 11.368 15.019 25.396 0.00 0.00 WT1 +ATOM 7751 OH2 TIP3W2364 59.306 56.195 29.598 0.00 0.00 WT1 +ATOM 7752 H1 TIP3W2364 59.232 57.093 29.276 0.00 0.00 WT1 +ATOM 7753 H2 TIP3W2364 58.496 56.048 30.087 0.00 0.00 WT1 +ATOM 7754 OH2 TIP3W2365 13.636 38.671 58.422 0.00 0.00 WT1 +ATOM 7755 H1 TIP3W2365 13.954 38.833 57.534 0.00 0.00 WT1 +ATOM 7756 H2 TIP3W2365 14.195 39.212 58.979 0.00 0.00 WT1 +ATOM 7757 OH2 TIP3W2366 47.899 36.672 6.553 0.00 0.00 WT1 +ATOM 7758 H1 TIP3W2366 47.245 36.043 6.248 0.00 0.00 WT1 +ATOM 7759 H2 TIP3W2366 48.292 37.017 5.751 0.00 0.00 WT1 +ATOM 7760 OH2 TIP3W2367 25.150 61.837 26.008 0.00 0.00 WT1 +ATOM 7761 H1 TIP3W2367 25.298 61.511 25.121 0.00 0.00 WT1 +ATOM 7762 H2 TIP3W2367 24.257 61.562 26.219 0.00 0.00 WT1 +ATOM 7763 OH2 TIP3W2368 52.630 3.771 50.038 0.00 0.00 WT1 +ATOM 7764 H1 TIP3W2368 52.786 4.361 49.301 0.00 0.00 WT1 +ATOM 7765 H2 TIP3W2368 52.585 4.347 50.801 0.00 0.00 WT1 +ATOM 7766 OH2 TIP3W2369 44.980 61.679 15.031 0.00 0.00 WT1 +ATOM 7767 H1 TIP3W2369 45.074 61.185 14.216 0.00 0.00 WT1 +ATOM 7768 H2 TIP3W2369 45.827 61.584 15.467 0.00 0.00 WT1 +ATOM 7769 OH2 TIP3W2370 63.847 5.494 42.212 0.00 0.00 WT1 +ATOM 7770 H1 TIP3W2370 62.925 5.288 42.054 0.00 0.00 WT1 +ATOM 7771 H2 TIP3W2370 64.117 5.993 41.440 0.00 0.00 WT1 +ATOM 7772 OH2 TIP3W2371 9.132 25.491 43.252 0.00 0.00 WT1 +ATOM 7773 H1 TIP3W2371 8.576 26.239 43.036 0.00 0.00 WT1 +ATOM 7774 H2 TIP3W2371 8.891 24.819 42.614 0.00 0.00 WT1 +ATOM 7775 OH2 TIP3W2372 4.197 26.039 36.431 0.00 0.00 WT1 +ATOM 7776 H1 TIP3W2372 3.817 26.135 35.558 0.00 0.00 WT1 +ATOM 7777 H2 TIP3W2372 4.665 26.860 36.581 0.00 0.00 WT1 +ATOM 7778 OH2 TIP3W2373 34.147 5.793 62.555 0.00 0.00 WT1 +ATOM 7779 H1 TIP3W2373 33.914 6.617 62.984 0.00 0.00 WT1 +ATOM 7780 H2 TIP3W2373 34.487 5.243 63.261 0.00 0.00 WT1 +ATOM 7781 OH2 TIP3W2374 24.821 69.980 58.182 0.00 0.00 WT1 +ATOM 7782 H1 TIP3W2374 24.627 70.631 58.856 0.00 0.00 WT1 +ATOM 7783 H2 TIP3W2374 24.795 69.142 58.643 0.00 0.00 WT1 +ATOM 7784 OH2 TIP3W2375 27.566 23.053 69.737 0.00 0.00 WT1 +ATOM 7785 H1 TIP3W2375 28.471 23.354 69.818 0.00 0.00 WT1 +ATOM 7786 H2 TIP3W2375 27.589 22.142 70.029 0.00 0.00 WT1 +ATOM 7787 OH2 TIP3W2376 62.462 58.257 28.569 0.00 0.00 WT1 +ATOM 7788 H1 TIP3W2376 62.080 57.450 28.913 0.00 0.00 WT1 +ATOM 7789 H2 TIP3W2376 63.268 57.976 28.137 0.00 0.00 WT1 +ATOM 7790 OH2 TIP3W2377 7.947 69.123 43.182 0.00 0.00 WT1 +ATOM 7791 H1 TIP3W2377 7.940 70.066 43.347 0.00 0.00 WT1 +ATOM 7792 H2 TIP3W2377 7.288 68.770 43.780 0.00 0.00 WT1 +ATOM 7793 OH2 TIP3W2379 45.533 39.433 48.259 0.00 0.00 WT1 +ATOM 7794 H1 TIP3W2379 45.489 40.366 48.470 0.00 0.00 WT1 +ATOM 7795 H2 TIP3W2379 45.635 39.407 47.307 0.00 0.00 WT1 +ATOM 7796 OH2 TIP3W2380 53.899 21.490 42.309 0.00 0.00 WT1 +ATOM 7797 H1 TIP3W2380 54.249 21.407 41.422 0.00 0.00 WT1 +ATOM 7798 H2 TIP3W2380 53.325 22.255 42.270 0.00 0.00 WT1 +ATOM 7799 OH2 TIP3W2381 1.758 44.164 6.540 0.00 0.00 WT1 +ATOM 7800 H1 TIP3W2381 1.572 44.146 7.479 0.00 0.00 WT1 +ATOM 7801 H2 TIP3W2381 2.691 44.368 6.484 0.00 0.00 WT1 +ATOM 7802 OH2 TIP3W2382 2.529 7.514 33.853 0.00 0.00 WT1 +ATOM 7803 H1 TIP3W2382 1.876 6.880 33.559 0.00 0.00 WT1 +ATOM 7804 H2 TIP3W2382 2.280 7.715 34.756 0.00 0.00 WT1 +ATOM 7805 OH2 TIP3W2383 26.484 60.822 58.783 0.00 0.00 WT1 +ATOM 7806 H1 TIP3W2383 26.811 61.645 58.418 0.00 0.00 WT1 +ATOM 7807 H2 TIP3W2383 26.216 60.311 58.019 0.00 0.00 WT1 +ATOM 7808 OH2 TIP3W2384 39.765 47.839 20.576 0.00 0.00 WT1 +ATOM 7809 H1 TIP3W2384 40.001 47.139 21.184 0.00 0.00 WT1 +ATOM 7810 H2 TIP3W2384 39.269 48.462 21.108 0.00 0.00 WT1 +ATOM 7811 OH2 TIP3W2385 44.731 9.017 56.042 0.00 0.00 WT1 +ATOM 7812 H1 TIP3W2385 44.294 8.933 55.195 0.00 0.00 WT1 +ATOM 7813 H2 TIP3W2385 44.338 8.334 56.585 0.00 0.00 WT1 +ATOM 7814 OH2 TIP3W2386 54.916 64.268 17.800 0.00 0.00 WT1 +ATOM 7815 H1 TIP3W2386 54.187 63.651 17.860 0.00 0.00 WT1 +ATOM 7816 H2 TIP3W2386 55.542 63.965 18.457 0.00 0.00 WT1 +ATOM 7817 OH2 TIP3W2387 40.664 34.892 2.052 0.00 0.00 WT1 +ATOM 7818 H1 TIP3W2387 39.789 34.865 1.665 0.00 0.00 WT1 +ATOM 7819 H2 TIP3W2387 40.988 35.770 1.850 0.00 0.00 WT1 +ATOM 7820 OH2 TIP3W2389 14.711 61.889 26.066 0.00 0.00 WT1 +ATOM 7821 H1 TIP3W2389 14.677 62.474 25.309 0.00 0.00 WT1 +ATOM 7822 H2 TIP3W2389 14.464 62.442 26.807 0.00 0.00 WT1 +ATOM 7823 OH2 TIP3W2390 28.143 29.603 40.811 0.00 0.00 WT1 +ATOM 7824 H1 TIP3W2390 27.439 29.209 40.296 0.00 0.00 WT1 +ATOM 7825 H2 TIP3W2390 28.079 29.182 41.668 0.00 0.00 WT1 +ATOM 7826 OH2 TIP3W2391 33.765 61.195 7.237 0.00 0.00 WT1 +ATOM 7827 H1 TIP3W2391 33.913 62.140 7.208 0.00 0.00 WT1 +ATOM 7828 H2 TIP3W2391 33.245 61.057 8.029 0.00 0.00 WT1 +ATOM 7829 OH2 TIP3W2392 51.132 54.906 17.042 0.00 0.00 WT1 +ATOM 7830 H1 TIP3W2392 51.927 54.503 17.393 0.00 0.00 WT1 +ATOM 7831 H2 TIP3W2392 50.921 55.602 17.665 0.00 0.00 WT1 +ATOM 7832 OH2 TIP3W2393 12.187 10.936 30.294 0.00 0.00 WT1 +ATOM 7833 H1 TIP3W2393 11.508 11.588 30.468 0.00 0.00 WT1 +ATOM 7834 H2 TIP3W2393 11.720 10.101 30.282 0.00 0.00 WT1 +ATOM 7835 OH2 TIP3W2394 17.218 61.573 28.194 0.00 0.00 WT1 +ATOM 7836 H1 TIP3W2394 16.453 61.762 27.651 0.00 0.00 WT1 +ATOM 7837 H2 TIP3W2394 16.861 61.438 29.072 0.00 0.00 WT1 +ATOM 7838 OH2 TIP3W2395 49.463 54.750 31.489 0.00 0.00 WT1 +ATOM 7839 H1 TIP3W2395 49.223 55.676 31.487 0.00 0.00 WT1 +ATOM 7840 H2 TIP3W2395 49.671 54.554 30.576 0.00 0.00 WT1 +ATOM 7841 OH2 TIP3W2396 10.184 4.159 2.651 0.00 0.00 WT1 +ATOM 7842 H1 TIP3W2396 9.237 4.156 2.518 0.00 0.00 WT1 +ATOM 7843 H2 TIP3W2396 10.308 4.616 3.483 0.00 0.00 WT1 +ATOM 7844 OH2 TIP3W2397 44.656 13.130 17.260 0.00 0.00 WT1 +ATOM 7845 H1 TIP3W2397 44.321 13.467 16.429 0.00 0.00 WT1 +ATOM 7846 H2 TIP3W2397 44.596 12.178 17.175 0.00 0.00 WT1 +ATOM 7847 OH2 TIP3W2398 3.861 18.376 54.055 0.00 0.00 WT1 +ATOM 7848 H1 TIP3W2398 3.554 17.822 54.773 0.00 0.00 WT1 +ATOM 7849 H2 TIP3W2398 4.389 17.791 53.510 0.00 0.00 WT1 +ATOM 7850 OH2 TIP3W2399 45.311 14.658 46.369 0.00 0.00 WT1 +ATOM 7851 H1 TIP3W2399 46.023 14.520 45.744 0.00 0.00 WT1 +ATOM 7852 H2 TIP3W2399 45.148 13.791 46.741 0.00 0.00 WT1 +ATOM 7853 OH2 TIP3W2400 47.114 31.322 16.050 0.00 0.00 WT1 +ATOM 7854 H1 TIP3W2400 47.872 30.981 15.575 0.00 0.00 WT1 +ATOM 7855 H2 TIP3W2400 47.342 31.214 16.974 0.00 0.00 WT1 +ATOM 7856 OH2 TIP3W2401 18.995 35.454 42.367 0.00 0.00 WT1 +ATOM 7857 H1 TIP3W2401 19.821 35.920 42.494 0.00 0.00 WT1 +ATOM 7858 H2 TIP3W2401 18.532 35.962 41.701 0.00 0.00 WT1 +ATOM 7859 OH2 TIP3W2402 29.557 36.891 66.823 0.00 0.00 WT1 +ATOM 7860 H1 TIP3W2402 29.020 37.113 66.062 0.00 0.00 WT1 +ATOM 7861 H2 TIP3W2402 29.513 37.667 67.382 0.00 0.00 WT1 +ATOM 7862 OH2 TIP3W2403 30.172 69.024 33.073 0.00 0.00 WT1 +ATOM 7863 H1 TIP3W2403 31.021 68.609 33.226 0.00 0.00 WT1 +ATOM 7864 H2 TIP3W2403 29.546 68.299 33.079 0.00 0.00 WT1 +ATOM 7865 OH2 TIP3W2404 15.943 20.041 49.221 0.00 0.00 WT1 +ATOM 7866 H1 TIP3W2404 15.143 20.531 49.409 0.00 0.00 WT1 +ATOM 7867 H2 TIP3W2404 16.414 20.022 50.054 0.00 0.00 WT1 +ATOM 7868 OH2 TIP3W2405 70.212 7.261 49.339 0.00 0.00 WT1 +ATOM 7869 H1 TIP3W2405 70.461 7.111 48.427 0.00 0.00 WT1 +ATOM 7870 H2 TIP3W2405 70.995 7.635 49.743 0.00 0.00 WT1 +ATOM 7871 OH2 TIP3W2406 30.928 42.844 55.363 0.00 0.00 WT1 +ATOM 7872 H1 TIP3W2406 30.461 43.146 54.584 0.00 0.00 WT1 +ATOM 7873 H2 TIP3W2406 30.543 43.343 56.083 0.00 0.00 WT1 +ATOM 7874 OH2 TIP3W2407 64.728 10.074 70.058 0.00 0.00 WT1 +ATOM 7875 H1 TIP3W2407 65.644 10.331 69.947 0.00 0.00 WT1 +ATOM 7876 H2 TIP3W2407 64.684 9.185 69.706 0.00 0.00 WT1 +ATOM 7877 OH2 TIP3W2408 46.243 40.016 23.553 0.00 0.00 WT1 +ATOM 7878 H1 TIP3W2408 45.928 40.890 23.321 0.00 0.00 WT1 +ATOM 7879 H2 TIP3W2408 46.840 39.780 22.843 0.00 0.00 WT1 +ATOM 7880 OH2 TIP3W2409 62.127 67.273 44.555 0.00 0.00 WT1 +ATOM 7881 H1 TIP3W2409 61.349 67.632 44.982 0.00 0.00 WT1 +ATOM 7882 H2 TIP3W2409 62.233 66.404 44.942 0.00 0.00 WT1 +ATOM 7883 OH2 TIP3W2410 34.998 16.378 15.937 0.00 0.00 WT1 +ATOM 7884 H1 TIP3W2410 34.778 15.457 16.080 0.00 0.00 WT1 +ATOM 7885 H2 TIP3W2410 35.582 16.369 15.178 0.00 0.00 WT1 +ATOM 7886 OH2 TIP3W2411 59.154 63.245 48.385 0.00 0.00 WT1 +ATOM 7887 H1 TIP3W2411 60.092 63.228 48.575 0.00 0.00 WT1 +ATOM 7888 H2 TIP3W2411 58.891 62.324 48.396 0.00 0.00 WT1 +ATOM 7889 OH2 TIP3W2412 22.761 69.227 29.740 0.00 0.00 WT1 +ATOM 7890 H1 TIP3W2412 23.442 69.554 30.327 0.00 0.00 WT1 +ATOM 7891 H2 TIP3W2412 23.187 69.174 28.884 0.00 0.00 WT1 +ATOM 7892 OH2 TIP3W2413 51.442 64.479 30.709 0.00 0.00 WT1 +ATOM 7893 H1 TIP3W2413 52.279 64.924 30.842 0.00 0.00 WT1 +ATOM 7894 H2 TIP3W2413 51.639 63.552 30.841 0.00 0.00 WT1 +ATOM 7895 OH2 TIP3W2414 63.914 30.394 66.565 0.00 0.00 WT1 +ATOM 7896 H1 TIP3W2414 63.743 31.242 66.155 0.00 0.00 WT1 +ATOM 7897 H2 TIP3W2414 64.837 30.220 66.379 0.00 0.00 WT1 +ATOM 7898 OH2 TIP3W2415 1.590 4.563 27.486 0.00 0.00 WT1 +ATOM 7899 H1 TIP3W2415 1.876 4.928 28.323 0.00 0.00 WT1 +ATOM 7900 H2 TIP3W2415 2.398 4.281 27.058 0.00 0.00 WT1 +ATOM 7901 OH2 TIP3W2416 23.902 54.102 3.564 0.00 0.00 WT1 +ATOM 7902 H1 TIP3W2416 24.680 54.532 3.211 0.00 0.00 WT1 +ATOM 7903 H2 TIP3W2416 23.697 54.594 4.360 0.00 0.00 WT1 +ATOM 7904 OH2 TIP3W2417 22.144 45.682 24.415 0.00 0.00 WT1 +ATOM 7905 H1 TIP3W2417 22.914 45.136 24.258 0.00 0.00 WT1 +ATOM 7906 H2 TIP3W2417 22.173 45.874 25.353 0.00 0.00 WT1 +ATOM 7907 OH2 TIP3W2418 15.741 22.478 24.527 0.00 0.00 WT1 +ATOM 7908 H1 TIP3W2418 16.271 23.255 24.707 0.00 0.00 WT1 +ATOM 7909 H2 TIP3W2418 16.337 21.881 24.075 0.00 0.00 WT1 +ATOM 7910 OH2 TIP3W2419 35.564 52.010 37.198 0.00 0.00 WT1 +ATOM 7911 H1 TIP3W2419 35.413 52.953 37.267 0.00 0.00 WT1 +ATOM 7912 H2 TIP3W2419 35.479 51.687 38.095 0.00 0.00 WT1 +ATOM 7913 OH2 TIP3W2420 32.559 54.717 13.125 0.00 0.00 WT1 +ATOM 7914 H1 TIP3W2420 32.027 54.580 12.342 0.00 0.00 WT1 +ATOM 7915 H2 TIP3W2420 33.359 55.132 12.803 0.00 0.00 WT1 +ATOM 7916 OH2 TIP3W2421 42.784 63.047 68.645 0.00 0.00 WT1 +ATOM 7917 H1 TIP3W2421 43.089 62.164 68.854 0.00 0.00 WT1 +ATOM 7918 H2 TIP3W2421 42.089 63.217 69.281 0.00 0.00 WT1 +ATOM 7919 OH2 TIP3W2422 39.221 50.134 26.213 0.00 0.00 WT1 +ATOM 7920 H1 TIP3W2422 39.007 49.352 25.704 0.00 0.00 WT1 +ATOM 7921 H2 TIP3W2422 38.372 50.496 26.466 0.00 0.00 WT1 +ATOM 7922 OH2 TIP3W2423 35.851 46.882 45.703 0.00 0.00 WT1 +ATOM 7923 H1 TIP3W2423 35.669 47.793 45.933 0.00 0.00 WT1 +ATOM 7924 H2 TIP3W2423 36.805 46.833 45.653 0.00 0.00 WT1 +ATOM 7925 OH2 TIP3W2425 1.775 10.823 54.895 0.00 0.00 WT1 +ATOM 7926 H1 TIP3W2425 2.233 10.087 55.301 0.00 0.00 WT1 +ATOM 7927 H2 TIP3W2425 1.715 10.587 53.969 0.00 0.00 WT1 +ATOM 7928 OH2 TIP3W2426 57.273 42.384 54.045 0.00 0.00 WT1 +ATOM 7929 H1 TIP3W2426 56.490 42.117 53.564 0.00 0.00 WT1 +ATOM 7930 H2 TIP3W2426 57.748 41.568 54.202 0.00 0.00 WT1 +ATOM 7931 OH2 TIP3W2427 21.590 7.250 40.954 0.00 0.00 WT1 +ATOM 7932 H1 TIP3W2427 20.671 7.078 41.159 0.00 0.00 WT1 +ATOM 7933 H2 TIP3W2427 21.880 7.852 41.639 0.00 0.00 WT1 +ATOM 7934 OH2 TIP3W2428 13.845 28.457 12.075 0.00 0.00 WT1 +ATOM 7935 H1 TIP3W2428 14.065 28.328 12.998 0.00 0.00 WT1 +ATOM 7936 H2 TIP3W2428 13.027 28.952 12.089 0.00 0.00 WT1 +ATOM 7937 OH2 TIP3W2429 47.196 16.722 41.626 0.00 0.00 WT1 +ATOM 7938 H1 TIP3W2429 47.653 17.433 41.176 0.00 0.00 WT1 +ATOM 7939 H2 TIP3W2429 47.845 16.022 41.689 0.00 0.00 WT1 +ATOM 7940 OH2 TIP3W2430 9.883 61.340 24.169 0.00 0.00 WT1 +ATOM 7941 H1 TIP3W2430 10.516 60.710 23.824 0.00 0.00 WT1 +ATOM 7942 H2 TIP3W2430 9.300 61.521 23.432 0.00 0.00 WT1 +ATOM 7943 OH2 TIP3W2431 13.390 70.429 0.481 0.00 0.00 WT1 +ATOM 7944 H1 TIP3W2431 14.171 69.985 0.151 0.00 0.00 WT1 +ATOM 7945 H2 TIP3W2431 13.381 70.235 1.418 0.00 0.00 WT1 +ATOM 7946 OH2 TIP3W2432 47.952 10.638 5.859 0.00 0.00 WT1 +ATOM 7947 H1 TIP3W2432 48.372 9.864 5.485 0.00 0.00 WT1 +ATOM 7948 H2 TIP3W2432 48.664 11.269 5.967 0.00 0.00 WT1 +ATOM 7949 OH2 TIP3W2433 13.936 36.212 25.469 0.00 0.00 WT1 +ATOM 7950 H1 TIP3W2433 13.529 36.579 26.254 0.00 0.00 WT1 +ATOM 7951 H2 TIP3W2433 13.223 36.160 24.832 0.00 0.00 WT1 +ATOM 7952 OH2 TIP3W2434 68.900 27.407 57.928 0.00 0.00 WT1 +ATOM 7953 H1 TIP3W2434 68.248 26.889 57.455 0.00 0.00 WT1 +ATOM 7954 H2 TIP3W2434 68.402 27.851 58.614 0.00 0.00 WT1 +ATOM 7955 OH2 TIP3W2435 23.798 66.664 10.147 0.00 0.00 WT1 +ATOM 7956 H1 TIP3W2435 23.984 67.474 9.673 0.00 0.00 WT1 +ATOM 7957 H2 TIP3W2435 24.530 66.086 9.931 0.00 0.00 WT1 +ATOM 7958 OH2 TIP3W2436 7.648 33.134 56.925 0.00 0.00 WT1 +ATOM 7959 H1 TIP3W2436 7.515 33.892 56.356 0.00 0.00 WT1 +ATOM 7960 H2 TIP3W2436 8.574 33.174 57.164 0.00 0.00 WT1 +ATOM 7961 OH2 TIP3W2437 52.242 27.844 15.478 0.00 0.00 WT1 +ATOM 7962 H1 TIP3W2437 52.715 27.317 16.123 0.00 0.00 WT1 +ATOM 7963 H2 TIP3W2437 52.172 28.709 15.880 0.00 0.00 WT1 +ATOM 7964 OH2 TIP3W2438 23.159 39.954 3.131 0.00 0.00 WT1 +ATOM 7965 H1 TIP3W2438 23.950 40.404 3.427 0.00 0.00 WT1 +ATOM 7966 H2 TIP3W2438 23.385 39.617 2.265 0.00 0.00 WT1 +ATOM 7967 OH2 TIP3W2439 19.507 53.144 62.856 0.00 0.00 WT1 +ATOM 7968 H1 TIP3W2439 19.562 52.458 63.521 0.00 0.00 WT1 +ATOM 7969 H2 TIP3W2439 19.750 52.707 62.040 0.00 0.00 WT1 +ATOM 7970 OH2 TIP3W2440 60.552 59.836 19.208 0.00 0.00 WT1 +ATOM 7971 H1 TIP3W2440 60.724 59.601 18.296 0.00 0.00 WT1 +ATOM 7972 H2 TIP3W2440 61.239 59.390 19.704 0.00 0.00 WT1 +ATOM 7973 OH2 TIP3W2441 65.247 34.098 52.335 0.00 0.00 WT1 +ATOM 7974 H1 TIP3W2441 65.426 33.925 53.260 0.00 0.00 WT1 +ATOM 7975 H2 TIP3W2441 66.075 34.432 51.989 0.00 0.00 WT1 +ATOM 7976 OH2 TIP3W2442 36.317 0.777 27.842 0.00 0.00 WT1 +ATOM 7977 H1 TIP3W2442 37.046 0.613 27.243 0.00 0.00 WT1 +ATOM 7978 H2 TIP3W2442 35.538 0.533 27.342 0.00 0.00 WT1 +ATOM 7979 OH2 TIP3W2443 47.039 46.543 37.567 0.00 0.00 WT1 +ATOM 7980 H1 TIP3W2443 46.865 46.983 36.735 0.00 0.00 WT1 +ATOM 7981 H2 TIP3W2443 47.966 46.309 37.526 0.00 0.00 WT1 +ATOM 7982 OH2 TIP3W2444 67.676 69.926 36.664 0.00 0.00 WT1 +ATOM 7983 H1 TIP3W2444 68.369 70.564 36.497 0.00 0.00 WT1 +ATOM 7984 H2 TIP3W2444 67.968 69.131 36.218 0.00 0.00 WT1 +ATOM 7985 OH2 TIP3W2446 13.634 58.853 8.101 0.00 0.00 WT1 +ATOM 7986 H1 TIP3W2446 13.297 58.176 8.688 0.00 0.00 WT1 +ATOM 7987 H2 TIP3W2446 12.948 58.964 7.443 0.00 0.00 WT1 +ATOM 7988 OH2 TIP3W2447 44.273 54.143 62.154 0.00 0.00 WT1 +ATOM 7989 H1 TIP3W2447 44.306 54.786 62.862 0.00 0.00 WT1 +ATOM 7990 H2 TIP3W2447 45.144 53.745 62.151 0.00 0.00 WT1 +ATOM 7991 OH2 TIP3W2448 12.370 5.513 22.909 0.00 0.00 WT1 +ATOM 7992 H1 TIP3W2448 11.582 5.736 23.405 0.00 0.00 WT1 +ATOM 7993 H2 TIP3W2448 12.711 6.356 22.608 0.00 0.00 WT1 +ATOM 7994 OH2 TIP3W2449 43.685 64.538 49.001 0.00 0.00 WT1 +ATOM 7995 H1 TIP3W2449 44.483 65.031 48.811 0.00 0.00 WT1 +ATOM 7996 H2 TIP3W2449 43.202 64.536 48.174 0.00 0.00 WT1 +ATOM 7997 OH2 TIP3W2450 63.155 42.488 55.204 0.00 0.00 WT1 +ATOM 7998 H1 TIP3W2450 63.816 43.041 54.788 0.00 0.00 WT1 +ATOM 7999 H2 TIP3W2450 63.262 42.649 56.141 0.00 0.00 WT1 +ATOM 8000 OH2 TIP3W2451 34.059 34.726 53.486 0.00 0.00 WT1 +ATOM 8001 H1 TIP3W2451 34.283 35.611 53.199 0.00 0.00 WT1 +ATOM 8002 H2 TIP3W2451 33.109 34.673 53.382 0.00 0.00 WT1 +ATOM 8003 OH2 TIP3W2452 9.613 42.848 49.223 0.00 0.00 WT1 +ATOM 8004 H1 TIP3W2452 9.833 41.993 48.852 0.00 0.00 WT1 +ATOM 8005 H2 TIP3W2452 8.679 42.789 49.423 0.00 0.00 WT1 +ATOM 8006 OH2 TIP3W2453 12.526 45.792 67.062 0.00 0.00 WT1 +ATOM 8007 H1 TIP3W2453 11.888 46.425 67.392 0.00 0.00 WT1 +ATOM 8008 H2 TIP3W2453 12.344 45.734 66.124 0.00 0.00 WT1 +ATOM 8009 OH2 TIP3W2454 60.724 33.472 61.035 0.00 0.00 WT1 +ATOM 8010 H1 TIP3W2454 60.184 34.181 60.687 0.00 0.00 WT1 +ATOM 8011 H2 TIP3W2454 60.140 32.991 61.621 0.00 0.00 WT1 +ATOM 8012 OH2 TIP3W2455 63.593 48.708 25.064 0.00 0.00 WT1 +ATOM 8013 H1 TIP3W2455 62.868 48.801 24.446 0.00 0.00 WT1 +ATOM 8014 H2 TIP3W2455 63.176 48.452 25.887 0.00 0.00 WT1 +ATOM 8015 OH2 TIP3W2456 18.966 67.907 4.455 0.00 0.00 WT1 +ATOM 8016 H1 TIP3W2456 19.229 68.268 5.302 0.00 0.00 WT1 +ATOM 8017 H2 TIP3W2456 19.265 68.553 3.815 0.00 0.00 WT1 +ATOM 8018 OH2 TIP3W2457 69.384 0.815 5.450 0.00 0.00 WT1 +ATOM 8019 H1 TIP3W2457 69.655 1.726 5.339 0.00 0.00 WT1 +ATOM 8020 H2 TIP3W2457 70.068 0.427 5.997 0.00 0.00 WT1 +ATOM 8021 OH2 TIP3W2458 29.799 20.558 24.193 0.00 0.00 WT1 +ATOM 8022 H1 TIP3W2458 30.577 21.008 24.524 0.00 0.00 WT1 +ATOM 8023 H2 TIP3W2458 29.727 20.843 23.282 0.00 0.00 WT1 +ATOM 8024 OH2 TIP3W2459 2.898 40.519 6.541 0.00 0.00 WT1 +ATOM 8025 H1 TIP3W2459 2.129 41.086 6.608 0.00 0.00 WT1 +ATOM 8026 H2 TIP3W2459 2.917 40.249 5.623 0.00 0.00 WT1 +ATOM 8027 OH2 TIP3W2460 44.982 21.097 1.141 0.00 0.00 WT1 +ATOM 8028 H1 TIP3W2460 44.321 21.040 0.452 0.00 0.00 WT1 +ATOM 8029 H2 TIP3W2460 44.527 21.506 1.878 0.00 0.00 WT1 +ATOM 8030 OH2 TIP3W2461 66.444 54.859 14.118 0.00 0.00 WT1 +ATOM 8031 H1 TIP3W2461 66.702 54.023 13.731 0.00 0.00 WT1 +ATOM 8032 H2 TIP3W2461 65.706 55.154 13.583 0.00 0.00 WT1 +ATOM 8033 OH2 TIP3W2462 50.731 33.284 12.036 0.00 0.00 WT1 +ATOM 8034 H1 TIP3W2462 50.003 33.448 11.435 0.00 0.00 WT1 +ATOM 8035 H2 TIP3W2462 50.342 33.352 12.908 0.00 0.00 WT1 +ATOM 8036 OH2 TIP3W2463 65.651 39.497 55.263 0.00 0.00 WT1 +ATOM 8037 H1 TIP3W2463 65.140 39.060 54.581 0.00 0.00 WT1 +ATOM 8038 H2 TIP3W2463 65.581 40.428 55.055 0.00 0.00 WT1 +ATOM 8039 OH2 TIP3W2464 65.835 60.674 47.289 0.00 0.00 WT1 +ATOM 8040 H1 TIP3W2464 65.867 59.880 47.822 0.00 0.00 WT1 +ATOM 8041 H2 TIP3W2464 65.375 60.411 46.492 0.00 0.00 WT1 +ATOM 8042 OH2 TIP3W2465 19.347 16.128 68.476 0.00 0.00 WT1 +ATOM 8043 H1 TIP3W2465 18.602 15.529 68.519 0.00 0.00 WT1 +ATOM 8044 H2 TIP3W2465 18.955 16.990 68.341 0.00 0.00 WT1 +ATOM 8045 OH2 TIP3W2466 54.215 26.592 17.123 0.00 0.00 WT1 +ATOM 8046 H1 TIP3W2466 54.461 26.326 16.237 0.00 0.00 WT1 +ATOM 8047 H2 TIP3W2466 54.372 25.816 17.660 0.00 0.00 WT1 +ATOM 8048 OH2 TIP3W2467 47.797 37.324 58.099 0.00 0.00 WT1 +ATOM 8049 H1 TIP3W2467 47.828 36.917 57.233 0.00 0.00 WT1 +ATOM 8050 H2 TIP3W2467 48.479 37.995 58.073 0.00 0.00 WT1 +ATOM 8051 OH2 TIP3W2468 42.672 22.910 52.678 0.00 0.00 WT1 +ATOM 8052 H1 TIP3W2468 42.154 23.303 51.975 0.00 0.00 WT1 +ATOM 8053 H2 TIP3W2468 43.328 23.573 52.891 0.00 0.00 WT1 +ATOM 8054 OH2 TIP3W2469 33.087 31.922 66.476 0.00 0.00 WT1 +ATOM 8055 H1 TIP3W2469 32.864 31.125 65.996 0.00 0.00 WT1 +ATOM 8056 H2 TIP3W2469 33.027 32.620 65.824 0.00 0.00 WT1 +ATOM 8057 OH2 TIP3W2470 40.104 69.613 26.138 0.00 0.00 WT1 +ATOM 8058 H1 TIP3W2470 39.249 69.451 26.538 0.00 0.00 WT1 +ATOM 8059 H2 TIP3W2470 39.965 69.456 25.204 0.00 0.00 WT1 +ATOM 8060 OH2 TIP3W2471 33.611 8.824 25.271 0.00 0.00 WT1 +ATOM 8061 H1 TIP3W2471 33.814 9.273 24.450 0.00 0.00 WT1 +ATOM 8062 H2 TIP3W2471 32.858 9.297 25.624 0.00 0.00 WT1 +ATOM 8063 OH2 TIP3W2472 59.932 21.936 18.909 0.00 0.00 WT1 +ATOM 8064 H1 TIP3W2472 60.593 22.067 18.229 0.00 0.00 WT1 +ATOM 8065 H2 TIP3W2472 60.436 21.814 19.713 0.00 0.00 WT1 +ATOM 8066 OH2 TIP3W2474 14.654 37.826 66.831 0.00 0.00 WT1 +ATOM 8067 H1 TIP3W2474 14.796 37.628 65.905 0.00 0.00 WT1 +ATOM 8068 H2 TIP3W2474 14.781 38.773 66.896 0.00 0.00 WT1 +ATOM 8069 OH2 TIP3W2475 63.902 63.078 29.646 0.00 0.00 WT1 +ATOM 8070 H1 TIP3W2475 63.233 63.151 28.965 0.00 0.00 WT1 +ATOM 8071 H2 TIP3W2475 63.700 62.257 30.094 0.00 0.00 WT1 +ATOM 8072 OH2 TIP3W2476 52.394 7.299 36.922 0.00 0.00 WT1 +ATOM 8073 H1 TIP3W2476 53.254 7.376 37.335 0.00 0.00 WT1 +ATOM 8074 H2 TIP3W2476 52.267 8.136 36.476 0.00 0.00 WT1 +ATOM 8075 OH2 TIP3W2478 10.339 34.214 33.217 0.00 0.00 WT1 +ATOM 8076 H1 TIP3W2478 10.385 33.939 34.133 0.00 0.00 WT1 +ATOM 8077 H2 TIP3W2478 11.122 34.750 33.088 0.00 0.00 WT1 +ATOM 8078 OH2 TIP3W2479 61.354 66.845 65.936 0.00 0.00 WT1 +ATOM 8079 H1 TIP3W2479 61.989 66.461 66.541 0.00 0.00 WT1 +ATOM 8080 H2 TIP3W2479 61.300 67.764 66.197 0.00 0.00 WT1 +ATOM 8081 OH2 TIP3W2480 18.749 59.398 27.379 0.00 0.00 WT1 +ATOM 8082 H1 TIP3W2480 18.756 58.925 28.211 0.00 0.00 WT1 +ATOM 8083 H2 TIP3W2480 18.341 60.239 27.585 0.00 0.00 WT1 +ATOM 8084 OH2 TIP3W2481 26.892 55.203 4.712 0.00 0.00 WT1 +ATOM 8085 H1 TIP3W2481 27.652 55.557 5.174 0.00 0.00 WT1 +ATOM 8086 H2 TIP3W2481 27.175 55.137 3.800 0.00 0.00 WT1 +ATOM 8087 OH2 TIP3W2482 47.457 45.914 52.168 0.00 0.00 WT1 +ATOM 8088 H1 TIP3W2482 47.611 44.986 52.341 0.00 0.00 WT1 +ATOM 8089 H2 TIP3W2482 48.168 46.170 51.580 0.00 0.00 WT1 +ATOM 8090 OH2 TIP3W2483 1.877 62.349 46.650 0.00 0.00 WT1 +ATOM 8091 H1 TIP3W2483 2.568 61.879 46.183 0.00 0.00 WT1 +ATOM 8092 H2 TIP3W2483 1.217 62.533 45.982 0.00 0.00 WT1 +ATOM 8093 OH2 TIP3W2484 62.550 30.563 47.675 0.00 0.00 WT1 +ATOM 8094 H1 TIP3W2484 62.279 31.351 47.204 0.00 0.00 WT1 +ATOM 8095 H2 TIP3W2484 62.229 30.694 48.567 0.00 0.00 WT1 +ATOM 8096 OH2 TIP3W2485 6.400 14.837 26.965 0.00 0.00 WT1 +ATOM 8097 H1 TIP3W2485 7.158 14.417 26.558 0.00 0.00 WT1 +ATOM 8098 H2 TIP3W2485 6.249 14.335 27.766 0.00 0.00 WT1 +ATOM 8099 OH2 TIP3W2486 56.642 3.058 38.566 0.00 0.00 WT1 +ATOM 8100 H1 TIP3W2486 56.398 2.341 39.152 0.00 0.00 WT1 +ATOM 8101 H2 TIP3W2486 57.544 3.267 38.807 0.00 0.00 WT1 +ATOM 8102 OH2 TIP3W2487 17.919 5.341 14.594 0.00 0.00 WT1 +ATOM 8103 H1 TIP3W2487 18.511 4.609 14.419 0.00 0.00 WT1 +ATOM 8104 H2 TIP3W2487 17.434 5.458 13.778 0.00 0.00 WT1 +ATOM 8105 OH2 TIP3W2488 35.651 35.619 55.968 0.00 0.00 WT1 +ATOM 8106 H1 TIP3W2488 35.248 36.475 55.823 0.00 0.00 WT1 +ATOM 8107 H2 TIP3W2488 35.706 35.229 55.096 0.00 0.00 WT1 +ATOM 8108 OH2 TIP3W2489 70.659 55.730 17.426 0.00 0.00 WT1 +ATOM 8109 H1 TIP3W2489 69.971 55.631 18.084 0.00 0.00 WT1 +ATOM 8110 H2 TIP3W2489 70.232 56.182 16.699 0.00 0.00 WT1 +ATOM 8111 OH2 TIP3W2490 36.855 35.838 19.181 0.00 0.00 WT1 +ATOM 8112 H1 TIP3W2490 36.457 35.369 19.913 0.00 0.00 WT1 +ATOM 8113 H2 TIP3W2490 36.146 35.939 18.545 0.00 0.00 WT1 +ATOM 8114 OH2 TIP3W2491 10.753 22.404 26.867 0.00 0.00 WT1 +ATOM 8115 H1 TIP3W2491 11.444 22.681 26.266 0.00 0.00 WT1 +ATOM 8116 H2 TIP3W2491 10.095 23.098 26.813 0.00 0.00 WT1 +ATOM 8117 OH2 TIP3W2492 25.545 39.960 34.161 0.00 0.00 WT1 +ATOM 8118 H1 TIP3W2492 24.670 40.070 33.788 0.00 0.00 WT1 +ATOM 8119 H2 TIP3W2492 25.871 40.852 34.276 0.00 0.00 WT1 +ATOM 8120 OH2 TIP3W2493 40.245 69.358 23.236 0.00 0.00 WT1 +ATOM 8121 H1 TIP3W2493 41.140 69.321 22.899 0.00 0.00 WT1 +ATOM 8122 H2 TIP3W2493 39.693 69.228 22.465 0.00 0.00 WT1 +ATOM 8123 OH2 TIP3W2494 29.936 5.232 46.677 0.00 0.00 WT1 +ATOM 8124 H1 TIP3W2494 29.184 5.562 47.169 0.00 0.00 WT1 +ATOM 8125 H2 TIP3W2494 30.679 5.737 47.007 0.00 0.00 WT1 +ATOM 8126 OH2 TIP3W2495 38.601 68.888 14.075 0.00 0.00 WT1 +ATOM 8127 H1 TIP3W2495 37.725 68.653 13.771 0.00 0.00 WT1 +ATOM 8128 H2 TIP3W2495 38.889 68.131 14.585 0.00 0.00 WT1 +ATOM 8129 OH2 TIP3W2496 70.147 70.906 51.767 0.00 0.00 WT1 +ATOM 8130 H1 TIP3W2496 70.168 69.950 51.727 0.00 0.00 WT1 +ATOM 8131 H2 TIP3W2496 70.349 71.112 52.680 0.00 0.00 WT1 +ATOM 8132 OH2 TIP3W2497 12.860 41.523 55.586 0.00 0.00 WT1 +ATOM 8133 H1 TIP3W2497 13.425 40.809 55.881 0.00 0.00 WT1 +ATOM 8134 H2 TIP3W2497 12.398 41.166 54.828 0.00 0.00 WT1 +ATOM 8135 OH2 TIP3W2498 68.582 37.606 42.369 0.00 0.00 WT1 +ATOM 8136 H1 TIP3W2498 68.371 38.455 42.758 0.00 0.00 WT1 +ATOM 8137 H2 TIP3W2498 68.200 36.965 42.968 0.00 0.00 WT1 +ATOM 8138 OH2 TIP3W2499 22.687 27.483 15.645 0.00 0.00 WT1 +ATOM 8139 H1 TIP3W2499 22.291 26.853 15.043 0.00 0.00 WT1 +ATOM 8140 H2 TIP3W2499 23.085 28.142 15.075 0.00 0.00 WT1 +ATOM 8141 OH2 TIP3W2500 46.123 43.834 7.378 0.00 0.00 WT1 +ATOM 8142 H1 TIP3W2500 45.696 43.075 6.981 0.00 0.00 WT1 +ATOM 8143 H2 TIP3W2500 46.165 43.624 8.311 0.00 0.00 WT1 +ATOM 8144 OH2 TIP3W2502 14.133 62.082 21.912 0.00 0.00 WT1 +ATOM 8145 H1 TIP3W2502 13.367 62.200 22.474 0.00 0.00 WT1 +ATOM 8146 H2 TIP3W2502 14.876 62.327 22.463 0.00 0.00 WT1 +ATOM 8147 OH2 TIP3W2503 10.269 16.283 2.390 0.00 0.00 WT1 +ATOM 8148 H1 TIP3W2503 10.909 16.558 3.047 0.00 0.00 WT1 +ATOM 8149 H2 TIP3W2503 10.118 17.065 1.859 0.00 0.00 WT1 +ATOM 8150 OH2 TIP3W2505 5.117 30.192 24.303 0.00 0.00 WT1 +ATOM 8151 H1 TIP3W2505 5.536 30.157 23.443 0.00 0.00 WT1 +ATOM 8152 H2 TIP3W2505 4.219 29.901 24.145 0.00 0.00 WT1 +ATOM 8153 OH2 TIP3W2506 33.448 20.186 68.929 0.00 0.00 WT1 +ATOM 8154 H1 TIP3W2506 33.586 20.696 69.727 0.00 0.00 WT1 +ATOM 8155 H2 TIP3W2506 32.603 20.487 68.595 0.00 0.00 WT1 +ATOM 8156 OH2 TIP3W2508 57.126 59.393 9.292 0.00 0.00 WT1 +ATOM 8157 H1 TIP3W2508 57.156 59.849 10.133 0.00 0.00 WT1 +ATOM 8158 H2 TIP3W2508 57.027 58.469 9.523 0.00 0.00 WT1 +ATOM 8159 OH2 TIP3W2510 35.651 7.015 5.142 0.00 0.00 WT1 +ATOM 8160 H1 TIP3W2510 35.099 6.254 5.319 0.00 0.00 WT1 +ATOM 8161 H2 TIP3W2510 36.287 7.022 5.857 0.00 0.00 WT1 +ATOM 8162 OH2 TIP3W2511 9.223 20.236 47.434 0.00 0.00 WT1 +ATOM 8163 H1 TIP3W2511 9.515 20.102 46.532 0.00 0.00 WT1 +ATOM 8164 H2 TIP3W2511 8.364 19.815 47.473 0.00 0.00 WT1 +ATOM 8165 OH2 TIP3W2512 14.368 10.829 37.481 0.00 0.00 WT1 +ATOM 8166 H1 TIP3W2512 13.683 10.792 36.813 0.00 0.00 WT1 +ATOM 8167 H2 TIP3W2512 13.896 10.771 38.312 0.00 0.00 WT1 +ATOM 8168 OH2 TIP3W2513 25.562 6.329 28.046 0.00 0.00 WT1 +ATOM 8169 H1 TIP3W2513 24.979 6.302 27.287 0.00 0.00 WT1 +ATOM 8170 H2 TIP3W2513 26.143 7.071 27.876 0.00 0.00 WT1 +ATOM 8171 OH2 TIP3W2514 55.630 67.794 4.152 0.00 0.00 WT1 +ATOM 8172 H1 TIP3W2514 55.978 67.567 5.014 0.00 0.00 WT1 +ATOM 8173 H2 TIP3W2514 55.967 67.112 3.571 0.00 0.00 WT1 +ATOM 8174 OH2 TIP3W2515 17.777 20.619 23.640 0.00 0.00 WT1 +ATOM 8175 H1 TIP3W2515 18.722 20.700 23.769 0.00 0.00 WT1 +ATOM 8176 H2 TIP3W2515 17.673 19.818 23.125 0.00 0.00 WT1 +ATOM 8177 OH2 TIP3W2516 20.179 11.983 69.129 0.00 0.00 WT1 +ATOM 8178 H1 TIP3W2516 20.482 12.677 68.544 0.00 0.00 WT1 +ATOM 8179 H2 TIP3W2516 20.569 11.184 68.775 0.00 0.00 WT1 +ATOM 8180 OH2 TIP3W2517 30.645 66.180 12.350 0.00 0.00 WT1 +ATOM 8181 H1 TIP3W2517 29.782 66.588 12.423 0.00 0.00 WT1 +ATOM 8182 H2 TIP3W2517 31.104 66.446 13.147 0.00 0.00 WT1 +ATOM 8183 OH2 TIP3W2518 49.561 53.891 62.676 0.00 0.00 WT1 +ATOM 8184 H1 TIP3W2518 48.961 53.796 61.935 0.00 0.00 WT1 +ATOM 8185 H2 TIP3W2518 49.946 53.022 62.786 0.00 0.00 WT1 +ATOM 8186 OH2 TIP3W2519 36.121 53.399 40.203 0.00 0.00 WT1 +ATOM 8187 H1 TIP3W2519 36.488 53.818 39.425 0.00 0.00 WT1 +ATOM 8188 H2 TIP3W2519 36.269 52.464 40.064 0.00 0.00 WT1 +ATOM 8189 OH2 TIP3W2520 32.608 50.004 23.289 0.00 0.00 WT1 +ATOM 8190 H1 TIP3W2520 31.699 50.303 23.316 0.00 0.00 WT1 +ATOM 8191 H2 TIP3W2520 33.012 50.527 22.597 0.00 0.00 WT1 +ATOM 8192 OH2 TIP3W2521 34.829 16.464 20.719 0.00 0.00 WT1 +ATOM 8193 H1 TIP3W2521 34.591 16.808 19.858 0.00 0.00 WT1 +ATOM 8194 H2 TIP3W2521 34.289 15.681 20.822 0.00 0.00 WT1 +ATOM 8195 OH2 TIP3W2522 5.077 22.086 64.910 0.00 0.00 WT1 +ATOM 8196 H1 TIP3W2522 4.554 21.876 65.684 0.00 0.00 WT1 +ATOM 8197 H2 TIP3W2522 4.816 21.435 64.260 0.00 0.00 WT1 +ATOM 8198 OH2 TIP3W2523 14.648 26.303 38.109 0.00 0.00 WT1 +ATOM 8199 H1 TIP3W2523 14.322 26.233 39.006 0.00 0.00 WT1 +ATOM 8200 H2 TIP3W2523 15.103 25.475 37.954 0.00 0.00 WT1 +ATOM 8201 OH2 TIP3W2525 67.411 12.601 41.497 0.00 0.00 WT1 +ATOM 8202 H1 TIP3W2525 68.363 12.680 41.431 0.00 0.00 WT1 +ATOM 8203 H2 TIP3W2525 67.199 12.966 42.356 0.00 0.00 WT1 +ATOM 8204 OH2 TIP3W2526 52.749 59.531 33.838 0.00 0.00 WT1 +ATOM 8205 H1 TIP3W2526 53.176 58.759 33.467 0.00 0.00 WT1 +ATOM 8206 H2 TIP3W2526 53.459 60.020 34.254 0.00 0.00 WT1 +ATOM 8207 OH2 TIP3W2527 16.404 6.798 24.031 0.00 0.00 WT1 +ATOM 8208 H1 TIP3W2527 17.235 6.692 23.568 0.00 0.00 WT1 +ATOM 8209 H2 TIP3W2527 15.974 7.531 23.590 0.00 0.00 WT1 +ATOM 8210 OH2 TIP3W2528 45.133 61.965 53.493 0.00 0.00 WT1 +ATOM 8211 H1 TIP3W2528 45.959 61.538 53.266 0.00 0.00 WT1 +ATOM 8212 H2 TIP3W2528 44.957 62.554 52.759 0.00 0.00 WT1 +ATOM 8213 OH2 TIP3W2529 61.703 16.838 4.020 0.00 0.00 WT1 +ATOM 8214 H1 TIP3W2529 61.270 17.026 4.853 0.00 0.00 WT1 +ATOM 8215 H2 TIP3W2529 60.987 16.762 3.389 0.00 0.00 WT1 +ATOM 8216 OH2 TIP3W2530 69.459 18.615 41.121 0.00 0.00 WT1 +ATOM 8217 H1 TIP3W2530 68.813 19.303 41.282 0.00 0.00 WT1 +ATOM 8218 H2 TIP3W2530 69.744 18.759 40.218 0.00 0.00 WT1 +ATOM 8219 OH2 TIP3W2531 56.440 6.081 58.455 0.00 0.00 WT1 +ATOM 8220 H1 TIP3W2531 56.768 5.421 59.065 0.00 0.00 WT1 +ATOM 8221 H2 TIP3W2531 55.503 5.899 58.385 0.00 0.00 WT1 +ATOM 8222 OH2 TIP3W2532 17.497 11.037 46.550 0.00 0.00 WT1 +ATOM 8223 H1 TIP3W2532 17.500 11.792 47.139 0.00 0.00 WT1 +ATOM 8224 H2 TIP3W2532 17.588 11.415 45.675 0.00 0.00 WT1 +ATOM 8225 OH2 TIP3W2533 38.394 32.014 8.894 0.00 0.00 WT1 +ATOM 8226 H1 TIP3W2533 38.663 32.554 8.150 0.00 0.00 WT1 +ATOM 8227 H2 TIP3W2533 38.690 31.132 8.669 0.00 0.00 WT1 +ATOM 8228 OH2 TIP3W2534 22.108 40.552 60.560 0.00 0.00 WT1 +ATOM 8229 H1 TIP3W2534 22.368 41.447 60.776 0.00 0.00 WT1 +ATOM 8230 H2 TIP3W2534 22.104 40.527 59.603 0.00 0.00 WT1 +ATOM 8231 OH2 TIP3W2535 52.569 19.968 1.440 0.00 0.00 WT1 +ATOM 8232 H1 TIP3W2535 52.029 20.299 0.723 0.00 0.00 WT1 +ATOM 8233 H2 TIP3W2535 53.400 20.435 1.351 0.00 0.00 WT1 +ATOM 8234 OH2 TIP3W2536 32.302 66.072 70.287 0.00 0.00 WT1 +ATOM 8235 H1 TIP3W2536 33.028 65.916 69.684 0.00 0.00 WT1 +ATOM 8236 H2 TIP3W2536 31.556 65.625 69.886 0.00 0.00 WT1 +ATOM 8237 OH2 TIP3W2537 26.528 61.889 23.475 0.00 0.00 WT1 +ATOM 8238 H1 TIP3W2537 25.782 61.360 23.192 0.00 0.00 WT1 +ATOM 8239 H2 TIP3W2537 26.729 62.443 22.720 0.00 0.00 WT1 +ATOM 8240 OH2 TIP3W2538 1.118 45.115 60.940 0.00 0.00 WT1 +ATOM 8241 H1 TIP3W2538 1.942 44.887 61.370 0.00 0.00 WT1 +ATOM 8242 H2 TIP3W2538 0.477 45.146 61.650 0.00 0.00 WT1 +ATOM 8243 OH2 TIP3W2539 36.214 34.795 16.199 0.00 0.00 WT1 +ATOM 8244 H1 TIP3W2539 36.236 34.233 15.425 0.00 0.00 WT1 +ATOM 8245 H2 TIP3W2539 35.673 34.317 16.827 0.00 0.00 WT1 +ATOM 8246 OH2 TIP3W2540 45.915 22.411 58.936 0.00 0.00 WT1 +ATOM 8247 H1 TIP3W2540 45.116 22.601 58.443 0.00 0.00 WT1 +ATOM 8248 H2 TIP3W2540 45.815 21.500 59.212 0.00 0.00 WT1 +ATOM 8249 OH2 TIP3W2541 1.926 23.610 38.728 0.00 0.00 WT1 +ATOM 8250 H1 TIP3W2541 1.699 22.688 38.606 0.00 0.00 WT1 +ATOM 8251 H2 TIP3W2541 1.372 23.900 39.453 0.00 0.00 WT1 +ATOM 8252 OH2 TIP3W2542 16.433 24.440 57.664 0.00 0.00 WT1 +ATOM 8253 H1 TIP3W2542 15.764 24.795 57.078 0.00 0.00 WT1 +ATOM 8254 H2 TIP3W2542 15.940 23.944 58.318 0.00 0.00 WT1 +ATOM 8255 OH2 TIP3W2543 21.352 29.173 9.890 0.00 0.00 WT1 +ATOM 8256 H1 TIP3W2543 21.891 29.898 10.206 0.00 0.00 WT1 +ATOM 8257 H2 TIP3W2543 20.875 29.535 9.144 0.00 0.00 WT1 +ATOM 8258 OH2 TIP3W2544 34.302 22.248 55.463 0.00 0.00 WT1 +ATOM 8259 H1 TIP3W2544 33.831 23.081 55.479 0.00 0.00 WT1 +ATOM 8260 H2 TIP3W2544 34.503 22.105 54.538 0.00 0.00 WT1 +ATOM 8261 OH2 TIP3W2545 17.030 14.730 15.998 0.00 0.00 WT1 +ATOM 8262 H1 TIP3W2545 17.752 14.225 15.624 0.00 0.00 WT1 +ATOM 8263 H2 TIP3W2545 17.448 15.504 16.376 0.00 0.00 WT1 +ATOM 8264 OH2 TIP3W2546 46.849 68.935 37.254 0.00 0.00 WT1 +ATOM 8265 H1 TIP3W2546 46.350 68.192 37.594 0.00 0.00 WT1 +ATOM 8266 H2 TIP3W2546 46.691 68.919 36.310 0.00 0.00 WT1 +ATOM 8267 OH2 TIP3W2547 27.252 68.868 22.932 0.00 0.00 WT1 +ATOM 8268 H1 TIP3W2547 27.339 67.920 22.827 0.00 0.00 WT1 +ATOM 8269 H2 TIP3W2547 27.875 69.237 22.306 0.00 0.00 WT1 +ATOM 8270 OH2 TIP3W2548 18.313 43.988 12.256 0.00 0.00 WT1 +ATOM 8271 H1 TIP3W2548 17.762 43.835 11.488 0.00 0.00 WT1 +ATOM 8272 H2 TIP3W2548 18.241 43.181 12.767 0.00 0.00 WT1 +ATOM 8273 OH2 TIP3W2549 58.574 26.456 65.061 0.00 0.00 WT1 +ATOM 8274 H1 TIP3W2549 57.802 26.200 64.555 0.00 0.00 WT1 +ATOM 8275 H2 TIP3W2549 58.840 27.295 64.685 0.00 0.00 WT1 +ATOM 8276 OH2 TIP3W2550 7.381 49.885 62.900 0.00 0.00 WT1 +ATOM 8277 H1 TIP3W2550 6.430 49.964 62.830 0.00 0.00 WT1 +ATOM 8278 H2 TIP3W2550 7.718 50.704 62.535 0.00 0.00 WT1 +ATOM 8279 OH2 TIP3W2551 22.679 53.218 67.181 0.00 0.00 WT1 +ATOM 8280 H1 TIP3W2551 22.223 53.675 66.474 0.00 0.00 WT1 +ATOM 8281 H2 TIP3W2551 23.146 53.908 67.651 0.00 0.00 WT1 +ATOM 8282 OH2 TIP3W2552 63.501 21.290 55.467 0.00 0.00 WT1 +ATOM 8283 H1 TIP3W2552 63.371 20.711 54.716 0.00 0.00 WT1 +ATOM 8284 H2 TIP3W2552 62.763 21.899 55.430 0.00 0.00 WT1 +ATOM 8285 OH2 TIP3W2553 26.768 35.245 2.363 0.00 0.00 WT1 +ATOM 8286 H1 TIP3W2553 26.682 34.631 1.633 0.00 0.00 WT1 +ATOM 8287 H2 TIP3W2553 27.156 36.028 1.973 0.00 0.00 WT1 +ATOM 8288 OH2 TIP3W2554 51.594 64.729 26.950 0.00 0.00 WT1 +ATOM 8289 H1 TIP3W2554 52.275 65.344 27.222 0.00 0.00 WT1 +ATOM 8290 H2 TIP3W2554 51.999 63.867 27.037 0.00 0.00 WT1 +ATOM 8291 OH2 TIP3W2555 60.630 69.964 7.036 0.00 0.00 WT1 +ATOM 8292 H1 TIP3W2555 59.929 69.866 6.392 0.00 0.00 WT1 +ATOM 8293 H2 TIP3W2555 61.403 69.597 6.606 0.00 0.00 WT1 +ATOM 8294 OH2 TIP3W2556 22.952 68.985 48.332 0.00 0.00 WT1 +ATOM 8295 H1 TIP3W2556 23.634 69.609 48.087 0.00 0.00 WT1 +ATOM 8296 H2 TIP3W2556 22.537 69.373 49.103 0.00 0.00 WT1 +ATOM 8297 OH2 TIP3W2557 38.039 65.962 21.270 0.00 0.00 WT1 +ATOM 8298 H1 TIP3W2557 37.628 65.580 20.494 0.00 0.00 WT1 +ATOM 8299 H2 TIP3W2557 37.856 65.336 21.971 0.00 0.00 WT1 +ATOM 8300 OH2 TIP3W2558 54.972 28.627 18.676 0.00 0.00 WT1 +ATOM 8301 H1 TIP3W2558 54.801 28.076 17.913 0.00 0.00 WT1 +ATOM 8302 H2 TIP3W2558 55.208 28.011 19.370 0.00 0.00 WT1 +ATOM 8303 OH2 TIP3W2559 53.500 56.028 25.158 0.00 0.00 WT1 +ATOM 8304 H1 TIP3W2559 53.188 56.726 25.734 0.00 0.00 WT1 +ATOM 8305 H2 TIP3W2559 52.889 56.034 24.420 0.00 0.00 WT1 +ATOM 8306 OH2 TIP3W2560 21.902 70.535 26.577 0.00 0.00 WT1 +ATOM 8307 H1 TIP3W2560 21.393 70.863 27.318 0.00 0.00 WT1 +ATOM 8308 H2 TIP3W2560 22.554 69.956 26.971 0.00 0.00 WT1 +ATOM 8309 OH2 TIP3W2561 21.761 23.460 64.750 0.00 0.00 WT1 +ATOM 8310 H1 TIP3W2561 21.151 22.795 65.067 0.00 0.00 WT1 +ATOM 8311 H2 TIP3W2561 22.068 23.902 65.542 0.00 0.00 WT1 +ATOM 8312 OH2 TIP3W2562 49.334 42.850 8.369 0.00 0.00 WT1 +ATOM 8313 H1 TIP3W2562 49.098 42.119 7.798 0.00 0.00 WT1 +ATOM 8314 H2 TIP3W2562 48.672 42.837 9.060 0.00 0.00 WT1 +ATOM 8315 OH2 TIP3W2563 60.003 1.444 37.496 0.00 0.00 WT1 +ATOM 8316 H1 TIP3W2563 59.670 0.941 36.753 0.00 0.00 WT1 +ATOM 8317 H2 TIP3W2563 59.724 0.949 38.266 0.00 0.00 WT1 +ATOM 8318 OH2 TIP3W2564 52.876 61.596 62.149 0.00 0.00 WT1 +ATOM 8319 H1 TIP3W2564 52.142 61.650 61.537 0.00 0.00 WT1 +ATOM 8320 H2 TIP3W2564 53.180 60.691 62.079 0.00 0.00 WT1 +ATOM 8321 OH2 TIP3W2565 39.840 41.286 46.777 0.00 0.00 WT1 +ATOM 8322 H1 TIP3W2565 39.725 41.523 47.697 0.00 0.00 WT1 +ATOM 8323 H2 TIP3W2565 40.643 40.765 46.763 0.00 0.00 WT1 +ATOM 8324 OH2 TIP3W2566 57.357 14.284 1.593 0.00 0.00 WT1 +ATOM 8325 H1 TIP3W2566 57.598 14.404 0.675 0.00 0.00 WT1 +ATOM 8326 H2 TIP3W2566 56.658 14.921 1.742 0.00 0.00 WT1 +ATOM 8327 OH2 TIP3W2567 58.453 3.685 41.329 0.00 0.00 WT1 +ATOM 8328 H1 TIP3W2567 57.708 3.160 41.622 0.00 0.00 WT1 +ATOM 8329 H2 TIP3W2567 58.397 4.490 41.844 0.00 0.00 WT1 +ATOM 8330 OH2 TIP3W2568 67.608 62.869 16.746 0.00 0.00 WT1 +ATOM 8331 H1 TIP3W2568 68.049 62.131 17.169 0.00 0.00 WT1 +ATOM 8332 H2 TIP3W2568 67.266 63.392 17.471 0.00 0.00 WT1 +ATOM 8333 OH2 TIP3W2569 46.185 64.316 57.424 0.00 0.00 WT1 +ATOM 8334 H1 TIP3W2569 46.837 65.017 57.461 0.00 0.00 WT1 +ATOM 8335 H2 TIP3W2569 45.409 64.688 57.843 0.00 0.00 WT1 +ATOM 8336 OH2 TIP3W2570 25.180 38.390 18.999 0.00 0.00 WT1 +ATOM 8337 H1 TIP3W2570 25.695 37.934 19.664 0.00 0.00 WT1 +ATOM 8338 H2 TIP3W2570 25.168 37.792 18.252 0.00 0.00 WT1 +ATOM 8339 OH2 TIP3W2571 9.130 8.785 19.484 0.00 0.00 WT1 +ATOM 8340 H1 TIP3W2571 8.494 9.244 20.033 0.00 0.00 WT1 +ATOM 8341 H2 TIP3W2571 8.648 8.571 18.686 0.00 0.00 WT1 +ATOM 8342 OH2 TIP3W2572 44.432 60.478 4.361 0.00 0.00 WT1 +ATOM 8343 H1 TIP3W2572 44.988 60.540 5.137 0.00 0.00 WT1 +ATOM 8344 H2 TIP3W2572 43.541 60.582 4.695 0.00 0.00 WT1 +ATOM 8345 OH2 TIP3W2573 5.976 9.933 61.904 0.00 0.00 WT1 +ATOM 8346 H1 TIP3W2573 5.484 9.115 61.971 0.00 0.00 WT1 +ATOM 8347 H2 TIP3W2573 6.616 9.887 62.615 0.00 0.00 WT1 +ATOM 8348 OH2 TIP3W2574 57.056 7.634 1.601 0.00 0.00 WT1 +ATOM 8349 H1 TIP3W2574 56.478 8.177 2.137 0.00 0.00 WT1 +ATOM 8350 H2 TIP3W2574 56.478 6.978 1.212 0.00 0.00 WT1 +ATOM 8351 OH2 TIP3W2575 50.857 61.079 4.024 0.00 0.00 WT1 +ATOM 8352 H1 TIP3W2575 49.966 60.880 3.736 0.00 0.00 WT1 +ATOM 8353 H2 TIP3W2575 50.881 60.805 4.941 0.00 0.00 WT1 +ATOM 8354 OH2 TIP3W2576 52.331 52.467 57.389 0.00 0.00 WT1 +ATOM 8355 H1 TIP3W2576 52.750 51.611 57.309 0.00 0.00 WT1 +ATOM 8356 H2 TIP3W2576 51.401 52.270 57.505 0.00 0.00 WT1 +ATOM 8357 OH2 TIP3W2577 24.585 44.812 46.444 0.00 0.00 WT1 +ATOM 8358 H1 TIP3W2577 24.194 45.382 45.782 0.00 0.00 WT1 +ATOM 8359 H2 TIP3W2577 23.948 44.801 47.158 0.00 0.00 WT1 +ATOM 8360 OH2 TIP3W2578 40.468 22.679 11.413 0.00 0.00 WT1 +ATOM 8361 H1 TIP3W2578 40.896 21.916 11.803 0.00 0.00 WT1 +ATOM 8362 H2 TIP3W2578 40.809 22.714 10.519 0.00 0.00 WT1 +ATOM 8363 OH2 TIP3W2579 15.615 14.992 39.913 0.00 0.00 WT1 +ATOM 8364 H1 TIP3W2579 16.148 14.384 39.401 0.00 0.00 WT1 +ATOM 8365 H2 TIP3W2579 16.022 14.997 40.779 0.00 0.00 WT1 +ATOM 8366 OH2 TIP3W2580 49.210 47.158 22.813 0.00 0.00 WT1 +ATOM 8367 H1 TIP3W2580 48.428 46.685 23.097 0.00 0.00 WT1 +ATOM 8368 H2 TIP3W2580 49.725 46.507 22.337 0.00 0.00 WT1 +ATOM 8369 OH2 TIP3W2581 34.011 0.452 65.442 0.00 0.00 WT1 +ATOM 8370 H1 TIP3W2581 34.396 1.150 65.972 0.00 0.00 WT1 +ATOM 8371 H2 TIP3W2581 33.400 0.011 66.032 0.00 0.00 WT1 +ATOM 8372 OH2 TIP3W2582 6.243 3.572 62.456 0.00 0.00 WT1 +ATOM 8373 H1 TIP3W2582 6.999 3.003 62.316 0.00 0.00 WT1 +ATOM 8374 H2 TIP3W2582 6.600 4.339 62.905 0.00 0.00 WT1 +ATOM 8375 OH2 TIP3W2583 55.169 32.941 60.653 0.00 0.00 WT1 +ATOM 8376 H1 TIP3W2583 54.635 32.514 61.323 0.00 0.00 WT1 +ATOM 8377 H2 TIP3W2583 54.739 33.783 60.504 0.00 0.00 WT1 +ATOM 8378 OH2 TIP3W2584 11.302 69.493 5.394 0.00 0.00 WT1 +ATOM 8379 H1 TIP3W2584 10.364 69.476 5.200 0.00 0.00 WT1 +ATOM 8380 H2 TIP3W2584 11.443 70.338 5.820 0.00 0.00 WT1 +ATOM 8381 OH2 TIP3W2585 68.367 14.732 17.069 0.00 0.00 WT1 +ATOM 8382 H1 TIP3W2585 68.087 14.024 16.488 0.00 0.00 WT1 +ATOM 8383 H2 TIP3W2585 67.684 15.397 16.983 0.00 0.00 WT1 +ATOM 8384 OH2 TIP3W2586 34.910 43.650 62.540 0.00 0.00 WT1 +ATOM 8385 H1 TIP3W2586 35.837 43.583 62.769 0.00 0.00 WT1 +ATOM 8386 H2 TIP3W2586 34.486 43.959 63.340 0.00 0.00 WT1 +ATOM 8387 OH2 TIP3W2587 44.401 64.356 55.171 0.00 0.00 WT1 +ATOM 8388 H1 TIP3W2587 44.694 63.615 54.641 0.00 0.00 WT1 +ATOM 8389 H2 TIP3W2587 45.207 64.822 55.397 0.00 0.00 WT1 +ATOM 8390 OH2 TIP3W2588 10.505 66.903 9.168 0.00 0.00 WT1 +ATOM 8391 H1 TIP3W2588 11.211 67.489 8.896 0.00 0.00 WT1 +ATOM 8392 H2 TIP3W2588 9.823 67.026 8.508 0.00 0.00 WT1 +ATOM 8393 OH2 TIP3W2589 36.142 25.932 18.259 0.00 0.00 WT1 +ATOM 8394 H1 TIP3W2589 36.623 25.202 17.868 0.00 0.00 WT1 +ATOM 8395 H2 TIP3W2589 35.346 25.533 18.611 0.00 0.00 WT1 +ATOM 8396 OH2 TIP3W2590 50.514 34.125 60.075 0.00 0.00 WT1 +ATOM 8397 H1 TIP3W2590 49.863 33.423 60.104 0.00 0.00 WT1 +ATOM 8398 H2 TIP3W2590 50.585 34.348 59.147 0.00 0.00 WT1 +ATOM 8399 OH2 TIP3W2591 33.411 4.250 12.356 0.00 0.00 WT1 +ATOM 8400 H1 TIP3W2591 33.821 5.075 12.096 0.00 0.00 WT1 +ATOM 8401 H2 TIP3W2591 34.049 3.836 12.936 0.00 0.00 WT1 +ATOM 8402 OH2 TIP3W2592 10.724 31.184 52.236 0.00 0.00 WT1 +ATOM 8403 H1 TIP3W2592 11.091 30.442 52.717 0.00 0.00 WT1 +ATOM 8404 H2 TIP3W2592 11.307 31.915 52.441 0.00 0.00 WT1 +ATOM 8405 OH2 TIP3W2593 18.118 42.302 33.702 0.00 0.00 WT1 +ATOM 8406 H1 TIP3W2593 19.002 42.514 34.003 0.00 0.00 WT1 +ATOM 8407 H2 TIP3W2593 17.665 43.144 33.675 0.00 0.00 WT1 +ATOM 8408 OH2 TIP3W2594 22.647 34.302 1.300 0.00 0.00 WT1 +ATOM 8409 H1 TIP3W2594 23.243 33.789 1.846 0.00 0.00 WT1 +ATOM 8410 H2 TIP3W2594 21.848 33.777 1.259 0.00 0.00 WT1 +ATOM 8411 OH2 TIP3W2596 7.577 49.944 65.773 0.00 0.00 WT1 +ATOM 8412 H1 TIP3W2596 7.694 49.824 64.831 0.00 0.00 WT1 +ATOM 8413 H2 TIP3W2596 6.816 49.405 65.991 0.00 0.00 WT1 +ATOM 8414 OH2 TIP3W2597 20.570 22.316 10.797 0.00 0.00 WT1 +ATOM 8415 H1 TIP3W2597 20.407 21.643 10.136 0.00 0.00 WT1 +ATOM 8416 H2 TIP3W2597 21.257 22.863 10.417 0.00 0.00 WT1 +ATOM 8417 OH2 TIP3W2598 65.498 1.774 57.128 0.00 0.00 WT1 +ATOM 8418 H1 TIP3W2598 66.358 1.378 56.984 0.00 0.00 WT1 +ATOM 8419 H2 TIP3W2598 65.544 2.617 56.678 0.00 0.00 WT1 +ATOM 8420 OH2 TIP3W2599 45.477 56.059 28.907 0.00 0.00 WT1 +ATOM 8421 H1 TIP3W2599 45.614 55.526 29.690 0.00 0.00 WT1 +ATOM 8422 H2 TIP3W2599 44.792 56.680 29.156 0.00 0.00 WT1 +ATOM 8423 OH2 TIP3W2600 48.310 35.940 26.357 0.00 0.00 WT1 +ATOM 8424 H1 TIP3W2600 48.294 35.813 25.408 0.00 0.00 WT1 +ATOM 8425 H2 TIP3W2600 47.868 35.168 26.710 0.00 0.00 WT1 +ATOM 8426 OH2 TIP3W2601 39.647 44.165 5.242 0.00 0.00 WT1 +ATOM 8427 H1 TIP3W2601 39.543 44.858 5.894 0.00 0.00 WT1 +ATOM 8428 H2 TIP3W2601 39.300 43.381 5.667 0.00 0.00 WT1 +ATOM 8429 OH2 TIP3W2602 1.152 20.987 38.797 0.00 0.00 WT1 +ATOM 8430 H1 TIP3W2602 0.989 20.090 38.505 0.00 0.00 WT1 +ATOM 8431 H2 TIP3W2602 1.756 20.893 39.534 0.00 0.00 WT1 +ATOM 8432 OH2 TIP3W2603 37.545 62.395 1.004 0.00 0.00 WT1 +ATOM 8433 H1 TIP3W2603 37.117 61.640 0.600 0.00 0.00 WT1 +ATOM 8434 H2 TIP3W2603 37.380 62.292 1.941 0.00 0.00 WT1 +ATOM 8435 OH2 TIP3W2604 1.531 67.434 4.988 0.00 0.00 WT1 +ATOM 8436 H1 TIP3W2604 2.397 67.709 5.289 0.00 0.00 WT1 +ATOM 8437 H2 TIP3W2604 1.708 66.847 4.253 0.00 0.00 WT1 +ATOM 8438 OH2 TIP3W2605 42.834 44.173 2.665 0.00 0.00 WT1 +ATOM 8439 H1 TIP3W2605 42.278 44.378 1.913 0.00 0.00 WT1 +ATOM 8440 H2 TIP3W2605 42.986 43.230 2.600 0.00 0.00 WT1 +ATOM 8441 OH2 TIP3W2606 70.155 21.210 22.314 0.00 0.00 WT1 +ATOM 8442 H1 TIP3W2606 69.680 20.581 21.770 0.00 0.00 WT1 +ATOM 8443 H2 TIP3W2606 70.724 20.671 22.863 0.00 0.00 WT1 +ATOM 8444 OH2 TIP3W2607 22.519 44.672 48.117 0.00 0.00 WT1 +ATOM 8445 H1 TIP3W2607 21.588 44.831 47.961 0.00 0.00 WT1 +ATOM 8446 H2 TIP3W2607 22.539 44.059 48.851 0.00 0.00 WT1 +ATOM 8447 OH2 TIP3W2608 29.940 19.054 6.183 0.00 0.00 WT1 +ATOM 8448 H1 TIP3W2608 30.259 19.351 7.035 0.00 0.00 WT1 +ATOM 8449 H2 TIP3W2608 30.086 19.798 5.599 0.00 0.00 WT1 +ATOM 8450 OH2 TIP3W2609 14.935 25.167 69.286 0.00 0.00 WT1 +ATOM 8451 H1 TIP3W2609 14.896 25.307 70.233 0.00 0.00 WT1 +ATOM 8452 H2 TIP3W2609 14.022 25.054 69.023 0.00 0.00 WT1 +ATOM 8453 OH2 TIP3W2610 14.588 57.584 24.373 0.00 0.00 WT1 +ATOM 8454 H1 TIP3W2610 14.636 57.163 25.231 0.00 0.00 WT1 +ATOM 8455 H2 TIP3W2610 15.351 58.162 24.347 0.00 0.00 WT1 +ATOM 8456 OH2 TIP3W2611 59.945 37.553 50.473 0.00 0.00 WT1 +ATOM 8457 H1 TIP3W2611 60.401 37.279 51.270 0.00 0.00 WT1 +ATOM 8458 H2 TIP3W2611 60.641 37.856 49.891 0.00 0.00 WT1 +ATOM 8459 OH2 TIP3W2612 26.350 61.150 63.316 0.00 0.00 WT1 +ATOM 8460 H1 TIP3W2612 27.056 60.506 63.257 0.00 0.00 WT1 +ATOM 8461 H2 TIP3W2612 26.735 61.887 63.789 0.00 0.00 WT1 +ATOM 8462 OH2 TIP3W2613 37.545 6.781 13.649 0.00 0.00 WT1 +ATOM 8463 H1 TIP3W2613 37.241 7.397 14.316 0.00 0.00 WT1 +ATOM 8464 H2 TIP3W2613 37.105 7.061 12.846 0.00 0.00 WT1 +ATOM 8465 OH2 TIP3W2614 6.100 37.719 55.294 0.00 0.00 WT1 +ATOM 8466 H1 TIP3W2614 6.250 38.164 56.129 0.00 0.00 WT1 +ATOM 8467 H2 TIP3W2614 6.794 38.045 54.721 0.00 0.00 WT1 +ATOM 8468 OH2 TIP3W2615 56.576 49.593 23.357 0.00 0.00 WT1 +ATOM 8469 H1 TIP3W2615 57.305 50.169 23.590 0.00 0.00 WT1 +ATOM 8470 H2 TIP3W2615 56.985 48.743 23.195 0.00 0.00 WT1 +ATOM 8471 OH2 TIP3W2616 4.697 64.766 4.623 0.00 0.00 WT1 +ATOM 8472 H1 TIP3W2616 5.567 64.865 4.237 0.00 0.00 WT1 +ATOM 8473 H2 TIP3W2616 4.702 65.352 5.380 0.00 0.00 WT1 +ATOM 8474 OH2 TIP3W2617 35.409 57.373 69.866 0.00 0.00 WT1 +ATOM 8475 H1 TIP3W2617 35.924 57.267 70.665 0.00 0.00 WT1 +ATOM 8476 H2 TIP3W2617 35.540 56.556 69.385 0.00 0.00 WT1 +ATOM 8477 OH2 TIP3W2618 15.179 24.370 43.744 0.00 0.00 WT1 +ATOM 8478 H1 TIP3W2618 14.233 24.509 43.697 0.00 0.00 WT1 +ATOM 8479 H2 TIP3W2618 15.503 25.101 44.270 0.00 0.00 WT1 +ATOM 8480 OH2 TIP3W2619 20.445 3.898 28.592 0.00 0.00 WT1 +ATOM 8481 H1 TIP3W2619 20.339 3.817 29.539 0.00 0.00 WT1 +ATOM 8482 H2 TIP3W2619 20.618 4.829 28.448 0.00 0.00 WT1 +ATOM 8483 OH2 TIP3W2620 59.559 48.457 41.800 0.00 0.00 WT1 +ATOM 8484 H1 TIP3W2620 59.482 48.184 40.886 0.00 0.00 WT1 +ATOM 8485 H2 TIP3W2620 60.465 48.754 41.887 0.00 0.00 WT1 +ATOM 8486 OH2 TIP3W2621 25.318 41.220 58.568 0.00 0.00 WT1 +ATOM 8487 H1 TIP3W2621 25.961 40.605 58.216 0.00 0.00 WT1 +ATOM 8488 H2 TIP3W2621 24.472 40.867 58.293 0.00 0.00 WT1 +ATOM 8489 OH2 TIP3W2622 63.806 40.392 38.820 0.00 0.00 WT1 +ATOM 8490 H1 TIP3W2622 64.634 40.006 38.533 0.00 0.00 WT1 +ATOM 8491 H2 TIP3W2622 63.137 39.923 38.322 0.00 0.00 WT1 +ATOM 8492 OH2 TIP3W2623 49.976 12.010 10.862 0.00 0.00 WT1 +ATOM 8493 H1 TIP3W2623 49.723 12.489 10.073 0.00 0.00 WT1 +ATOM 8494 H2 TIP3W2623 49.983 11.091 10.593 0.00 0.00 WT1 +ATOM 8495 OH2 TIP3W2625 61.738 43.472 17.997 0.00 0.00 WT1 +ATOM 8496 H1 TIP3W2625 62.421 42.962 17.562 0.00 0.00 WT1 +ATOM 8497 H2 TIP3W2625 60.937 42.966 17.858 0.00 0.00 WT1 +ATOM 8498 OH2 TIP3W2626 42.212 6.139 24.050 0.00 0.00 WT1 +ATOM 8499 H1 TIP3W2626 41.485 6.208 23.431 0.00 0.00 WT1 +ATOM 8500 H2 TIP3W2626 42.637 5.311 23.828 0.00 0.00 WT1 +ATOM 8501 OH2 TIP3W2627 68.934 47.037 43.396 0.00 0.00 WT1 +ATOM 8502 H1 TIP3W2627 67.994 47.151 43.537 0.00 0.00 WT1 +ATOM 8503 H2 TIP3W2627 69.060 47.212 42.463 0.00 0.00 WT1 +ATOM 8504 OH2 TIP3W2628 17.013 24.066 52.383 0.00 0.00 WT1 +ATOM 8505 H1 TIP3W2628 16.096 23.997 52.649 0.00 0.00 WT1 +ATOM 8506 H2 TIP3W2628 17.507 23.791 53.155 0.00 0.00 WT1 +ATOM 8507 OH2 TIP3W2629 70.581 49.567 15.729 0.00 0.00 WT1 +ATOM 8508 H1 TIP3W2629 70.583 50.260 15.068 0.00 0.00 WT1 +ATOM 8509 H2 TIP3W2629 70.037 49.912 16.437 0.00 0.00 WT1 +ATOM 8510 OH2 TIP3W2631 68.144 12.009 65.226 0.00 0.00 WT1 +ATOM 8511 H1 TIP3W2631 67.704 11.238 64.867 0.00 0.00 WT1 +ATOM 8512 H2 TIP3W2631 68.751 12.281 64.537 0.00 0.00 WT1 +ATOM 8513 OH2 TIP3W2632 31.002 57.340 60.685 0.00 0.00 WT1 +ATOM 8514 H1 TIP3W2632 30.053 57.222 60.728 0.00 0.00 WT1 +ATOM 8515 H2 TIP3W2632 31.352 56.451 60.629 0.00 0.00 WT1 +ATOM 8516 OH2 TIP3W2633 17.273 31.932 66.123 0.00 0.00 WT1 +ATOM 8517 H1 TIP3W2633 18.146 32.301 66.255 0.00 0.00 WT1 +ATOM 8518 H2 TIP3W2633 16.715 32.690 65.951 0.00 0.00 WT1 +ATOM 8519 OH2 TIP3W2634 53.939 29.883 8.857 0.00 0.00 WT1 +ATOM 8520 H1 TIP3W2634 54.590 29.492 9.439 0.00 0.00 WT1 +ATOM 8521 H2 TIP3W2634 53.416 30.447 9.426 0.00 0.00 WT1 +ATOM 8522 OH2 TIP3W2635 35.207 64.436 39.425 0.00 0.00 WT1 +ATOM 8523 H1 TIP3W2635 35.973 63.967 39.094 0.00 0.00 WT1 +ATOM 8524 H2 TIP3W2635 35.463 65.358 39.406 0.00 0.00 WT1 +ATOM 8525 OH2 TIP3W2636 70.186 24.904 23.550 0.00 0.00 WT1 +ATOM 8526 H1 TIP3W2636 70.289 25.586 22.886 0.00 0.00 WT1 +ATOM 8527 H2 TIP3W2636 69.275 24.980 23.833 0.00 0.00 WT1 +ATOM 8528 OH2 TIP3W2637 36.264 54.283 6.762 0.00 0.00 WT1 +ATOM 8529 H1 TIP3W2637 35.961 55.040 7.263 0.00 0.00 WT1 +ATOM 8530 H2 TIP3W2637 35.461 53.848 6.476 0.00 0.00 WT1 +ATOM 8531 OH2 TIP3W2638 38.677 5.569 57.996 0.00 0.00 WT1 +ATOM 8532 H1 TIP3W2638 38.446 4.729 58.392 0.00 0.00 WT1 +ATOM 8533 H2 TIP3W2638 39.627 5.630 58.096 0.00 0.00 WT1 +ATOM 8534 OH2 TIP3W2639 36.761 49.174 49.822 0.00 0.00 WT1 +ATOM 8535 H1 TIP3W2639 35.996 49.690 50.076 0.00 0.00 WT1 +ATOM 8536 H2 TIP3W2639 36.421 48.289 49.690 0.00 0.00 WT1 +ATOM 8537 OH2 TIP3W2640 5.861 47.895 66.271 0.00 0.00 WT1 +ATOM 8538 H1 TIP3W2640 5.847 46.938 66.273 0.00 0.00 WT1 +ATOM 8539 H2 TIP3W2640 6.112 48.133 67.163 0.00 0.00 WT1 +ATOM 8540 OH2 TIP3W2641 21.559 7.033 35.243 0.00 0.00 WT1 +ATOM 8541 H1 TIP3W2641 20.852 6.477 34.918 0.00 0.00 WT1 +ATOM 8542 H2 TIP3W2641 22.237 6.419 35.525 0.00 0.00 WT1 +ATOM 8543 OH2 TIP3W2642 14.472 21.058 53.665 0.00 0.00 WT1 +ATOM 8544 H1 TIP3W2642 14.455 21.987 53.433 0.00 0.00 WT1 +ATOM 8545 H2 TIP3W2642 14.216 20.605 52.862 0.00 0.00 WT1 +ATOM 8546 OH2 TIP3W2644 53.665 22.216 5.664 0.00 0.00 WT1 +ATOM 8547 H1 TIP3W2644 52.866 22.591 5.295 0.00 0.00 WT1 +ATOM 8548 H2 TIP3W2644 54.364 22.797 5.363 0.00 0.00 WT1 +ATOM 8549 OH2 TIP3W2645 66.847 8.786 32.522 0.00 0.00 WT1 +ATOM 8550 H1 TIP3W2645 67.436 9.089 33.213 0.00 0.00 WT1 +ATOM 8551 H2 TIP3W2645 67.335 8.092 32.078 0.00 0.00 WT1 +ATOM 8552 OH2 TIP3W2646 19.609 36.076 67.832 0.00 0.00 WT1 +ATOM 8553 H1 TIP3W2646 19.792 35.226 67.431 0.00 0.00 WT1 +ATOM 8554 H2 TIP3W2646 19.272 36.612 67.114 0.00 0.00 WT1 +ATOM 8555 OH2 TIP3W2647 7.582 63.668 34.296 0.00 0.00 WT1 +ATOM 8556 H1 TIP3W2647 7.072 63.947 35.057 0.00 0.00 WT1 +ATOM 8557 H2 TIP3W2647 6.941 63.609 33.587 0.00 0.00 WT1 +ATOM 8558 OH2 TIP3W2648 12.263 19.214 48.761 0.00 0.00 WT1 +ATOM 8559 H1 TIP3W2648 12.405 18.304 49.019 0.00 0.00 WT1 +ATOM 8560 H2 TIP3W2648 12.067 19.668 49.581 0.00 0.00 WT1 +ATOM 8561 OH2 TIP3W2649 59.785 26.619 52.354 0.00 0.00 WT1 +ATOM 8562 H1 TIP3W2649 59.293 27.413 52.566 0.00 0.00 WT1 +ATOM 8563 H2 TIP3W2649 60.187 26.806 51.505 0.00 0.00 WT1 +ATOM 8564 OH2 TIP3W2650 43.133 54.314 34.746 0.00 0.00 WT1 +ATOM 8565 H1 TIP3W2650 42.177 54.336 34.780 0.00 0.00 WT1 +ATOM 8566 H2 TIP3W2650 43.365 53.446 35.078 0.00 0.00 WT1 +ATOM 8567 OH2 TIP3W2651 14.029 41.057 5.487 0.00 0.00 WT1 +ATOM 8568 H1 TIP3W2651 14.461 41.778 5.946 0.00 0.00 WT1 +ATOM 8569 H2 TIP3W2651 14.717 40.401 5.371 0.00 0.00 WT1 +ATOM 8570 OH2 TIP3W2653 34.482 22.070 11.101 0.00 0.00 WT1 +ATOM 8571 H1 TIP3W2653 35.022 21.591 10.472 0.00 0.00 WT1 +ATOM 8572 H2 TIP3W2653 35.060 22.216 11.850 0.00 0.00 WT1 +ATOM 8573 OH2 TIP3W2654 5.302 52.602 35.642 0.00 0.00 WT1 +ATOM 8574 H1 TIP3W2654 5.485 52.090 36.430 0.00 0.00 WT1 +ATOM 8575 H2 TIP3W2654 6.138 52.633 35.177 0.00 0.00 WT1 +ATOM 8576 OH2 TIP3W2655 2.415 17.582 68.214 0.00 0.00 WT1 +ATOM 8577 H1 TIP3W2655 1.737 18.250 68.113 0.00 0.00 WT1 +ATOM 8578 H2 TIP3W2655 1.979 16.761 67.985 0.00 0.00 WT1 +ATOM 8579 OH2 TIP3W2656 22.850 55.607 15.769 0.00 0.00 WT1 +ATOM 8580 H1 TIP3W2656 22.372 55.314 16.545 0.00 0.00 WT1 +ATOM 8581 H2 TIP3W2656 22.264 56.238 15.350 0.00 0.00 WT1 +ATOM 8582 OH2 TIP3W2657 18.186 34.735 13.047 0.00 0.00 WT1 +ATOM 8583 H1 TIP3W2657 17.299 34.379 13.096 0.00 0.00 WT1 +ATOM 8584 H2 TIP3W2657 18.752 34.003 13.293 0.00 0.00 WT1 +ATOM 8585 OH2 TIP3W2658 60.137 54.452 15.220 0.00 0.00 WT1 +ATOM 8586 H1 TIP3W2658 59.266 54.314 15.591 0.00 0.00 WT1 +ATOM 8587 H2 TIP3W2658 60.739 54.236 15.933 0.00 0.00 WT1 +ATOM 8588 OH2 TIP3W2659 30.222 48.334 6.970 0.00 0.00 WT1 +ATOM 8589 H1 TIP3W2659 29.384 48.763 6.798 0.00 0.00 WT1 +ATOM 8590 H2 TIP3W2659 30.486 47.974 6.124 0.00 0.00 WT1 +ATOM 8591 OH2 TIP3W2660 47.483 49.197 25.283 0.00 0.00 WT1 +ATOM 8592 H1 TIP3W2660 47.356 49.866 24.610 0.00 0.00 WT1 +ATOM 8593 H2 TIP3W2660 48.214 48.669 24.961 0.00 0.00 WT1 +ATOM 8594 OH2 TIP3W2661 42.032 67.818 17.502 0.00 0.00 WT1 +ATOM 8595 H1 TIP3W2661 41.880 67.131 18.151 0.00 0.00 WT1 +ATOM 8596 H2 TIP3W2661 41.751 68.624 17.935 0.00 0.00 WT1 +ATOM 8597 OH2 TIP3W2662 55.975 29.485 10.918 0.00 0.00 WT1 +ATOM 8598 H1 TIP3W2662 56.367 29.885 11.695 0.00 0.00 WT1 +ATOM 8599 H2 TIP3W2662 56.719 29.276 10.354 0.00 0.00 WT1 +ATOM 8600 OH2 TIP3W2663 1.808 65.273 41.135 0.00 0.00 WT1 +ATOM 8601 H1 TIP3W2663 2.116 64.726 41.858 0.00 0.00 WT1 +ATOM 8602 H2 TIP3W2663 0.874 65.393 41.306 0.00 0.00 WT1 +ATOM 8603 OH2 TIP3W2664 29.236 28.314 20.130 0.00 0.00 WT1 +ATOM 8604 H1 TIP3W2664 28.780 28.200 20.964 0.00 0.00 WT1 +ATOM 8605 H2 TIP3W2664 30.019 28.818 20.351 0.00 0.00 WT1 +ATOM 8606 OH2 TIP3W2665 62.394 31.382 4.945 0.00 0.00 WT1 +ATOM 8607 H1 TIP3W2665 61.500 31.668 5.132 0.00 0.00 WT1 +ATOM 8608 H2 TIP3W2665 62.811 32.143 4.542 0.00 0.00 WT1 +ATOM 8609 OH2 TIP3W2666 16.509 52.228 45.333 0.00 0.00 WT1 +ATOM 8610 H1 TIP3W2666 16.785 51.333 45.133 0.00 0.00 WT1 +ATOM 8611 H2 TIP3W2666 17.303 52.753 45.227 0.00 0.00 WT1 +ATOM 8612 OH2 TIP3W2667 26.813 58.905 13.182 0.00 0.00 WT1 +ATOM 8613 H1 TIP3W2667 27.354 58.164 13.453 0.00 0.00 WT1 +ATOM 8614 H2 TIP3W2667 25.927 58.669 13.458 0.00 0.00 WT1 +ATOM 8615 OH2 TIP3W2668 14.180 64.652 16.404 0.00 0.00 WT1 +ATOM 8616 H1 TIP3W2668 14.290 65.309 17.091 0.00 0.00 WT1 +ATOM 8617 H2 TIP3W2668 13.730 63.926 16.836 0.00 0.00 WT1 +ATOM 8618 OH2 TIP3W2669 60.112 49.887 20.923 0.00 0.00 WT1 +ATOM 8619 H1 TIP3W2669 60.317 49.677 20.012 0.00 0.00 WT1 +ATOM 8620 H2 TIP3W2669 59.253 49.492 21.073 0.00 0.00 WT1 +ATOM 8621 OH2 TIP3W2670 3.290 32.854 56.440 0.00 0.00 WT1 +ATOM 8622 H1 TIP3W2670 2.941 33.731 56.278 0.00 0.00 WT1 +ATOM 8623 H2 TIP3W2670 2.940 32.320 55.727 0.00 0.00 WT1 +ATOM 8624 OH2 TIP3W2671 37.900 28.601 2.121 0.00 0.00 WT1 +ATOM 8625 H1 TIP3W2671 37.283 28.983 2.745 0.00 0.00 WT1 +ATOM 8626 H2 TIP3W2671 38.203 29.344 1.599 0.00 0.00 WT1 +ATOM 8627 OH2 TIP3W2672 4.141 11.060 25.185 0.00 0.00 WT1 +ATOM 8628 H1 TIP3W2672 4.977 11.402 24.868 0.00 0.00 WT1 +ATOM 8629 H2 TIP3W2672 3.601 11.838 25.324 0.00 0.00 WT1 +ATOM 8630 OH2 TIP3W2673 63.318 44.468 41.683 0.00 0.00 WT1 +ATOM 8631 H1 TIP3W2673 62.791 43.798 42.119 0.00 0.00 WT1 +ATOM 8632 H2 TIP3W2673 62.698 44.937 41.126 0.00 0.00 WT1 +ATOM 8633 OH2 TIP3W2674 3.113 1.924 26.116 0.00 0.00 WT1 +ATOM 8634 H1 TIP3W2674 3.662 2.337 26.782 0.00 0.00 WT1 +ATOM 8635 H2 TIP3W2674 3.701 1.322 25.659 0.00 0.00 WT1 +ATOM 8636 OH2 TIP3W2675 51.156 57.655 18.731 0.00 0.00 WT1 +ATOM 8637 H1 TIP3W2675 51.975 57.719 19.223 0.00 0.00 WT1 +ATOM 8638 H2 TIP3W2675 51.271 58.256 17.995 0.00 0.00 WT1 +ATOM 8639 OH2 TIP3W2676 57.133 56.562 65.389 0.00 0.00 WT1 +ATOM 8640 H1 TIP3W2676 57.619 56.770 64.591 0.00 0.00 WT1 +ATOM 8641 H2 TIP3W2676 56.293 56.226 65.078 0.00 0.00 WT1 +ATOM 8642 OH2 TIP3W2677 6.374 18.994 36.901 0.00 0.00 WT1 +ATOM 8643 H1 TIP3W2677 6.734 19.862 37.083 0.00 0.00 WT1 +ATOM 8644 H2 TIP3W2677 6.108 18.660 37.758 0.00 0.00 WT1 +ATOM 8645 OH2 TIP3W2678 21.172 10.662 36.677 0.00 0.00 WT1 +ATOM 8646 H1 TIP3W2678 22.052 10.646 37.054 0.00 0.00 WT1 +ATOM 8647 H2 TIP3W2678 21.308 10.897 35.759 0.00 0.00 WT1 +ATOM 8648 OH2 TIP3W2679 29.175 9.700 60.645 0.00 0.00 WT1 +ATOM 8649 H1 TIP3W2679 28.513 9.858 59.971 0.00 0.00 WT1 +ATOM 8650 H2 TIP3W2679 28.674 9.420 61.411 0.00 0.00 WT1 +ATOM 8651 OH2 TIP3W2680 63.771 27.038 62.028 0.00 0.00 WT1 +ATOM 8652 H1 TIP3W2680 63.560 27.780 61.462 0.00 0.00 WT1 +ATOM 8653 H2 TIP3W2680 62.948 26.830 62.469 0.00 0.00 WT1 +ATOM 8654 OH2 TIP3W2681 20.600 43.181 54.637 0.00 0.00 WT1 +ATOM 8655 H1 TIP3W2681 19.804 43.704 54.733 0.00 0.00 WT1 +ATOM 8656 H2 TIP3W2681 20.889 43.018 55.535 0.00 0.00 WT1 +ATOM 8657 OH2 TIP3W2682 19.085 50.581 25.367 0.00 0.00 WT1 +ATOM 8658 H1 TIP3W2682 19.550 50.894 24.591 0.00 0.00 WT1 +ATOM 8659 H2 TIP3W2682 19.286 51.228 26.044 0.00 0.00 WT1 +ATOM 8660 OH2 TIP3W2683 57.366 14.629 26.183 0.00 0.00 WT1 +ATOM 8661 H1 TIP3W2683 57.455 15.499 26.571 0.00 0.00 WT1 +ATOM 8662 H2 TIP3W2683 56.538 14.663 25.704 0.00 0.00 WT1 +ATOM 8663 OH2 TIP3W2684 19.055 22.672 48.550 0.00 0.00 WT1 +ATOM 8664 H1 TIP3W2684 19.128 21.718 48.571 0.00 0.00 WT1 +ATOM 8665 H2 TIP3W2684 19.879 22.985 48.923 0.00 0.00 WT1 +ATOM 8666 OH2 TIP3W2685 9.509 34.140 24.609 0.00 0.00 WT1 +ATOM 8667 H1 TIP3W2685 9.031 34.422 25.389 0.00 0.00 WT1 +ATOM 8668 H2 TIP3W2685 9.564 34.925 24.064 0.00 0.00 WT1 +ATOM 8669 OH2 TIP3W2686 31.509 1.157 34.078 0.00 0.00 WT1 +ATOM 8670 H1 TIP3W2686 31.016 0.374 33.834 0.00 0.00 WT1 +ATOM 8671 H2 TIP3W2686 31.373 1.242 35.021 0.00 0.00 WT1 +ATOM 8672 OH2 TIP3W2687 48.673 68.939 51.403 0.00 0.00 WT1 +ATOM 8673 H1 TIP3W2687 48.500 69.525 52.139 0.00 0.00 WT1 +ATOM 8674 H2 TIP3W2687 48.440 68.070 51.728 0.00 0.00 WT1 +ATOM 8675 OH2 TIP3W2688 30.823 54.492 21.925 0.00 0.00 WT1 +ATOM 8676 H1 TIP3W2688 30.812 54.138 21.035 0.00 0.00 WT1 +ATOM 8677 H2 TIP3W2688 31.275 55.332 21.843 0.00 0.00 WT1 +ATOM 8678 OH2 TIP3W2689 42.958 27.359 43.169 0.00 0.00 WT1 +ATOM 8679 H1 TIP3W2689 42.996 26.404 43.234 0.00 0.00 WT1 +ATOM 8680 H2 TIP3W2689 42.046 27.576 43.359 0.00 0.00 WT1 +ATOM 8681 OH2 TIP3W2690 19.478 13.143 1.630 0.00 0.00 WT1 +ATOM 8682 H1 TIP3W2690 18.612 13.318 1.260 0.00 0.00 WT1 +ATOM 8683 H2 TIP3W2690 19.971 12.750 0.910 0.00 0.00 WT1 +ATOM 8684 OH2 TIP3W2691 14.411 53.127 56.608 0.00 0.00 WT1 +ATOM 8685 H1 TIP3W2691 14.884 52.548 57.205 0.00 0.00 WT1 +ATOM 8686 H2 TIP3W2691 13.508 52.812 56.632 0.00 0.00 WT1 +ATOM 8687 OH2 TIP3W2692 28.469 55.199 64.109 0.00 0.00 WT1 +ATOM 8688 H1 TIP3W2692 27.662 55.712 64.072 0.00 0.00 WT1 +ATOM 8689 H2 TIP3W2692 28.639 54.954 63.199 0.00 0.00 WT1 +ATOM 8690 OH2 TIP3W2693 15.448 51.886 0.322 0.00 0.00 WT1 +ATOM 8691 H1 TIP3W2693 15.854 52.733 0.503 0.00 0.00 WT1 +ATOM 8692 H2 TIP3W2693 14.512 52.075 0.264 0.00 0.00 WT1 +ATOM 8693 OH2 TIP3W2694 56.423 67.691 38.439 0.00 0.00 WT1 +ATOM 8694 H1 TIP3W2694 56.265 67.010 39.093 0.00 0.00 WT1 +ATOM 8695 H2 TIP3W2694 55.554 68.039 38.239 0.00 0.00 WT1 +ATOM 8696 OH2 TIP3W2695 38.543 42.354 54.073 0.00 0.00 WT1 +ATOM 8697 H1 TIP3W2695 38.183 41.876 53.327 0.00 0.00 WT1 +ATOM 8698 H2 TIP3W2695 37.781 42.752 54.493 0.00 0.00 WT1 +ATOM 8699 OH2 TIP3W2696 18.646 29.210 50.789 0.00 0.00 WT1 +ATOM 8700 H1 TIP3W2696 18.646 29.697 51.614 0.00 0.00 WT1 +ATOM 8701 H2 TIP3W2696 19.502 29.395 50.402 0.00 0.00 WT1 +ATOM 8702 OH2 TIP3W2697 18.382 26.644 49.614 0.00 0.00 WT1 +ATOM 8703 H1 TIP3W2697 18.816 26.080 50.254 0.00 0.00 WT1 +ATOM 8704 H2 TIP3W2697 18.438 27.523 49.991 0.00 0.00 WT1 +ATOM 8705 OH2 TIP3W2698 54.474 35.647 65.537 0.00 0.00 WT1 +ATOM 8706 H1 TIP3W2698 53.679 36.179 65.564 0.00 0.00 WT1 +ATOM 8707 H2 TIP3W2698 54.238 34.891 64.999 0.00 0.00 WT1 +ATOM 8708 OH2 TIP3W2699 1.413 48.107 19.733 0.00 0.00 WT1 +ATOM 8709 H1 TIP3W2699 1.934 48.191 18.934 0.00 0.00 WT1 +ATOM 8710 H2 TIP3W2699 0.981 48.955 19.828 0.00 0.00 WT1 +ATOM 8711 OH2 TIP3W2700 30.868 55.951 49.239 0.00 0.00 WT1 +ATOM 8712 H1 TIP3W2700 31.117 55.082 48.924 0.00 0.00 WT1 +ATOM 8713 H2 TIP3W2700 31.416 56.093 50.011 0.00 0.00 WT1 +ATOM 8714 OH2 TIP3W2701 60.611 47.365 55.457 0.00 0.00 WT1 +ATOM 8715 H1 TIP3W2701 59.847 47.619 54.938 0.00 0.00 WT1 +ATOM 8716 H2 TIP3W2701 60.294 46.658 56.019 0.00 0.00 WT1 +ATOM 8717 OH2 TIP3W2702 17.160 54.214 63.008 0.00 0.00 WT1 +ATOM 8718 H1 TIP3W2702 16.964 54.429 63.920 0.00 0.00 WT1 +ATOM 8719 H2 TIP3W2702 18.105 54.060 62.996 0.00 0.00 WT1 +ATOM 8720 OH2 TIP3W2703 1.852 19.904 55.137 0.00 0.00 WT1 +ATOM 8721 H1 TIP3W2703 1.021 19.526 55.423 0.00 0.00 WT1 +ATOM 8722 H2 TIP3W2703 2.113 19.369 54.387 0.00 0.00 WT1 +ATOM 8723 OH2 TIP3W2704 14.680 58.922 51.437 0.00 0.00 WT1 +ATOM 8724 H1 TIP3W2704 14.321 58.248 52.014 0.00 0.00 WT1 +ATOM 8725 H2 TIP3W2704 14.800 59.684 52.003 0.00 0.00 WT1 +ATOM 8726 OH2 TIP3W2705 3.479 20.967 4.678 0.00 0.00 WT1 +ATOM 8727 H1 TIP3W2705 3.158 21.687 4.134 0.00 0.00 WT1 +ATOM 8728 H2 TIP3W2705 3.424 21.301 5.573 0.00 0.00 WT1 +ATOM 8729 OH2 TIP3W2706 63.812 66.585 27.011 0.00 0.00 WT1 +ATOM 8730 H1 TIP3W2706 64.210 67.427 26.788 0.00 0.00 WT1 +ATOM 8731 H2 TIP3W2706 63.587 66.195 26.166 0.00 0.00 WT1 +ATOM 8732 OH2 TIP3W2707 5.924 66.333 42.504 0.00 0.00 WT1 +ATOM 8733 H1 TIP3W2707 5.867 66.180 41.561 0.00 0.00 WT1 +ATOM 8734 H2 TIP3W2707 5.103 66.773 42.726 0.00 0.00 WT1 +ATOM 8735 OH2 TIP3W2708 17.743 6.423 19.793 0.00 0.00 WT1 +ATOM 8736 H1 TIP3W2708 18.054 5.782 19.153 0.00 0.00 WT1 +ATOM 8737 H2 TIP3W2708 16.790 6.327 19.785 0.00 0.00 WT1 +ATOM 8738 OH2 TIP3W2709 26.489 51.784 51.004 0.00 0.00 WT1 +ATOM 8739 H1 TIP3W2709 26.455 52.625 51.460 0.00 0.00 WT1 +ATOM 8740 H2 TIP3W2709 25.679 51.753 50.494 0.00 0.00 WT1 +ATOM 8741 OH2 TIP3W2710 39.659 6.634 15.421 0.00 0.00 WT1 +ATOM 8742 H1 TIP3W2710 39.220 6.697 16.269 0.00 0.00 WT1 +ATOM 8743 H2 TIP3W2710 38.976 6.840 14.781 0.00 0.00 WT1 +ATOM 8744 OH2 TIP3W2711 65.110 27.810 24.700 0.00 0.00 WT1 +ATOM 8745 H1 TIP3W2711 65.509 26.974 24.457 0.00 0.00 WT1 +ATOM 8746 H2 TIP3W2711 65.393 27.958 25.602 0.00 0.00 WT1 +ATOM 8747 OH2 TIP3W2712 69.468 25.105 8.140 0.00 0.00 WT1 +ATOM 8748 H1 TIP3W2712 70.374 25.026 7.842 0.00 0.00 WT1 +ATOM 8749 H2 TIP3W2712 68.990 24.451 7.630 0.00 0.00 WT1 +ATOM 8750 OH2 TIP3W2713 2.577 55.919 20.004 0.00 0.00 WT1 +ATOM 8751 H1 TIP3W2713 3.229 55.517 20.578 0.00 0.00 WT1 +ATOM 8752 H2 TIP3W2713 2.082 56.505 20.576 0.00 0.00 WT1 +ATOM 8753 OH2 TIP3W2714 24.797 55.948 31.160 0.00 0.00 WT1 +ATOM 8754 H1 TIP3W2714 24.127 55.275 31.278 0.00 0.00 WT1 +ATOM 8755 H2 TIP3W2714 24.376 56.615 30.619 0.00 0.00 WT1 +ATOM 8756 OH2 TIP3W2715 20.606 47.019 60.325 0.00 0.00 WT1 +ATOM 8757 H1 TIP3W2715 21.305 47.616 60.057 0.00 0.00 WT1 +ATOM 8758 H2 TIP3W2715 20.072 47.532 60.932 0.00 0.00 WT1 +ATOM 8759 OH2 TIP3W2716 42.350 2.889 12.766 0.00 0.00 WT1 +ATOM 8760 H1 TIP3W2716 41.682 3.564 12.890 0.00 0.00 WT1 +ATOM 8761 H2 TIP3W2716 41.863 2.123 12.461 0.00 0.00 WT1 +ATOM 8762 OH2 TIP3W2717 52.579 58.434 40.016 0.00 0.00 WT1 +ATOM 8763 H1 TIP3W2717 52.594 59.360 39.772 0.00 0.00 WT1 +ATOM 8764 H2 TIP3W2717 52.345 58.435 40.944 0.00 0.00 WT1 +ATOM 8765 OH2 TIP3W2718 18.831 69.857 22.296 0.00 0.00 WT1 +ATOM 8766 H1 TIP3W2718 19.439 70.308 22.881 0.00 0.00 WT1 +ATOM 8767 H2 TIP3W2718 17.981 70.259 22.476 0.00 0.00 WT1 +ATOM 8768 OH2 TIP3W2719 45.694 8.573 22.847 0.00 0.00 WT1 +ATOM 8769 H1 TIP3W2719 44.842 8.532 22.413 0.00 0.00 WT1 +ATOM 8770 H2 TIP3W2719 46.044 7.685 22.773 0.00 0.00 WT1 +ATOM 8771 OH2 TIP3W2720 3.026 39.961 54.635 0.00 0.00 WT1 +ATOM 8772 H1 TIP3W2720 3.034 40.071 55.586 0.00 0.00 WT1 +ATOM 8773 H2 TIP3W2720 2.097 39.936 54.404 0.00 0.00 WT1 +ATOM 8774 OH2 TIP3W2721 59.059 28.583 2.294 0.00 0.00 WT1 +ATOM 8775 H1 TIP3W2721 58.153 28.300 2.171 0.00 0.00 WT1 +ATOM 8776 H2 TIP3W2721 59.110 28.830 3.217 0.00 0.00 WT1 +ATOM 8777 OH2 TIP3W2722 40.336 50.608 67.310 0.00 0.00 WT1 +ATOM 8778 H1 TIP3W2722 40.968 50.090 67.808 0.00 0.00 WT1 +ATOM 8779 H2 TIP3W2722 40.362 50.236 66.428 0.00 0.00 WT1 +ATOM 8780 OH2 TIP3W2723 25.900 17.688 66.255 0.00 0.00 WT1 +ATOM 8781 H1 TIP3W2723 25.082 17.262 65.999 0.00 0.00 WT1 +ATOM 8782 H2 TIP3W2723 26.578 17.216 65.770 0.00 0.00 WT1 +ATOM 8783 OH2 TIP3W2724 55.298 44.989 48.020 0.00 0.00 WT1 +ATOM 8784 H1 TIP3W2724 55.302 44.084 47.707 0.00 0.00 WT1 +ATOM 8785 H2 TIP3W2724 54.418 45.308 47.819 0.00 0.00 WT1 +ATOM 8786 OH2 TIP3W2725 44.469 14.333 20.060 0.00 0.00 WT1 +ATOM 8787 H1 TIP3W2725 44.417 15.178 19.613 0.00 0.00 WT1 +ATOM 8788 H2 TIP3W2725 44.559 13.694 19.353 0.00 0.00 WT1 +ATOM 8789 OH2 TIP3W2726 36.136 48.891 17.111 0.00 0.00 WT1 +ATOM 8790 H1 TIP3W2726 35.587 49.559 17.521 0.00 0.00 WT1 +ATOM 8791 H2 TIP3W2726 36.049 48.126 17.680 0.00 0.00 WT1 +ATOM 8792 OH2 TIP3W2727 41.489 21.441 55.252 0.00 0.00 WT1 +ATOM 8793 H1 TIP3W2727 41.783 21.191 56.128 0.00 0.00 WT1 +ATOM 8794 H2 TIP3W2727 42.207 21.968 54.900 0.00 0.00 WT1 +ATOM 8795 OH2 TIP3W2728 0.682 63.422 17.776 0.00 0.00 WT1 +ATOM 8796 H1 TIP3W2728 1.626 63.316 17.657 0.00 0.00 WT1 +ATOM 8797 H2 TIP3W2728 0.377 63.796 16.949 0.00 0.00 WT1 +ATOM 8798 OH2 TIP3W2729 35.735 68.924 44.713 0.00 0.00 WT1 +ATOM 8799 H1 TIP3W2729 36.370 69.279 45.335 0.00 0.00 WT1 +ATOM 8800 H2 TIP3W2729 34.912 68.894 45.200 0.00 0.00 WT1 +ATOM 8801 OH2 TIP3W2730 66.662 36.732 9.364 0.00 0.00 WT1 +ATOM 8802 H1 TIP3W2730 67.447 36.917 8.848 0.00 0.00 WT1 +ATOM 8803 H2 TIP3W2730 66.399 35.852 9.092 0.00 0.00 WT1 +ATOM 8804 OH2 TIP3W2731 33.480 42.570 19.617 0.00 0.00 WT1 +ATOM 8805 H1 TIP3W2731 33.133 43.460 19.551 0.00 0.00 WT1 +ATOM 8806 H2 TIP3W2731 33.084 42.103 18.881 0.00 0.00 WT1 +ATOM 8807 OH2 TIP3W2732 49.687 33.629 52.330 0.00 0.00 WT1 +ATOM 8808 H1 TIP3W2732 49.650 32.718 52.036 0.00 0.00 WT1 +ATOM 8809 H2 TIP3W2732 48.932 34.046 51.915 0.00 0.00 WT1 +ATOM 8810 OH2 TIP3W2733 2.166 14.306 57.254 0.00 0.00 WT1 +ATOM 8811 H1 TIP3W2733 2.323 13.658 57.941 0.00 0.00 WT1 +ATOM 8812 H2 TIP3W2733 2.315 15.149 57.680 0.00 0.00 WT1 +ATOM 8813 OH2 TIP3W2734 49.924 20.762 48.328 0.00 0.00 WT1 +ATOM 8814 H1 TIP3W2734 50.420 21.546 48.564 0.00 0.00 WT1 +ATOM 8815 H2 TIP3W2734 49.066 20.889 48.732 0.00 0.00 WT1 +ATOM 8816 OH2 TIP3W2735 7.905 45.184 57.984 0.00 0.00 WT1 +ATOM 8817 H1 TIP3W2735 7.382 45.126 58.784 0.00 0.00 WT1 +ATOM 8818 H2 TIP3W2735 8.803 45.023 58.273 0.00 0.00 WT1 +ATOM 8819 OH2 TIP3W2736 53.343 9.834 13.134 0.00 0.00 WT1 +ATOM 8820 H1 TIP3W2736 52.853 9.089 13.483 0.00 0.00 WT1 +ATOM 8821 H2 TIP3W2736 54.082 9.439 12.672 0.00 0.00 WT1 +ATOM 8822 OH2 TIP3W2737 12.157 2.531 49.457 0.00 0.00 WT1 +ATOM 8823 H1 TIP3W2737 12.375 1.653 49.144 0.00 0.00 WT1 +ATOM 8824 H2 TIP3W2737 11.489 2.844 48.847 0.00 0.00 WT1 +ATOM 8825 OH2 TIP3W2738 56.294 18.526 57.987 0.00 0.00 WT1 +ATOM 8826 H1 TIP3W2738 55.715 18.721 58.724 0.00 0.00 WT1 +ATOM 8827 H2 TIP3W2738 55.824 17.864 57.480 0.00 0.00 WT1 +ATOM 8828 OH2 TIP3W2739 18.740 69.036 0.575 0.00 0.00 WT1 +ATOM 8829 H1 TIP3W2739 19.338 69.555 0.037 0.00 0.00 WT1 +ATOM 8830 H2 TIP3W2739 19.313 68.544 1.164 0.00 0.00 WT1 +ATOM 8831 OH2 TIP3W2740 45.016 51.719 66.112 0.00 0.00 WT1 +ATOM 8832 H1 TIP3W2740 45.002 51.797 65.158 0.00 0.00 WT1 +ATOM 8833 H2 TIP3W2740 45.632 52.393 66.399 0.00 0.00 WT1 +ATOM 8834 OH2 TIP3W2741 51.357 17.054 27.260 0.00 0.00 WT1 +ATOM 8835 H1 TIP3W2741 50.984 16.751 26.432 0.00 0.00 WT1 +ATOM 8836 H2 TIP3W2741 50.597 17.214 27.821 0.00 0.00 WT1 +ATOM 8837 OH2 TIP3W2742 3.905 34.282 35.300 0.00 0.00 WT1 +ATOM 8838 H1 TIP3W2742 4.185 33.888 34.474 0.00 0.00 WT1 +ATOM 8839 H2 TIP3W2742 2.971 34.084 35.356 0.00 0.00 WT1 +ATOM 8840 OH2 TIP3W2744 47.395 2.882 67.950 0.00 0.00 WT1 +ATOM 8841 H1 TIP3W2744 47.370 2.960 68.904 0.00 0.00 WT1 +ATOM 8842 H2 TIP3W2744 47.910 3.635 67.662 0.00 0.00 WT1 +ATOM 8843 OH2 TIP3W2745 22.694 56.032 23.189 0.00 0.00 WT1 +ATOM 8844 H1 TIP3W2745 23.130 56.113 22.341 0.00 0.00 WT1 +ATOM 8845 H2 TIP3W2745 21.916 55.503 23.009 0.00 0.00 WT1 +ATOM 8846 OH2 TIP3W2746 62.917 22.821 7.821 0.00 0.00 WT1 +ATOM 8847 H1 TIP3W2746 62.840 23.188 6.940 0.00 0.00 WT1 +ATOM 8848 H2 TIP3W2746 62.545 23.492 8.394 0.00 0.00 WT1 +ATOM 8849 OH2 TIP3W2747 14.431 22.934 32.503 0.00 0.00 WT1 +ATOM 8850 H1 TIP3W2747 14.142 22.057 32.758 0.00 0.00 WT1 +ATOM 8851 H2 TIP3W2747 13.946 23.524 33.080 0.00 0.00 WT1 +ATOM 8852 OH2 TIP3W2748 21.870 34.402 52.488 0.00 0.00 WT1 +ATOM 8853 H1 TIP3W2748 21.044 34.043 52.166 0.00 0.00 WT1 +ATOM 8854 H2 TIP3W2748 21.615 35.166 53.006 0.00 0.00 WT1 +ATOM 8855 OH2 TIP3W2749 55.357 4.405 52.378 0.00 0.00 WT1 +ATOM 8856 H1 TIP3W2749 55.667 5.107 51.805 0.00 0.00 WT1 +ATOM 8857 H2 TIP3W2749 54.441 4.623 52.549 0.00 0.00 WT1 +ATOM 8858 OH2 TIP3W2750 48.656 25.954 70.437 0.00 0.00 WT1 +ATOM 8859 H1 TIP3W2750 47.773 25.788 70.107 0.00 0.00 WT1 +ATOM 8860 H2 TIP3W2750 48.800 26.886 70.276 0.00 0.00 WT1 +ATOM 8861 OH2 TIP3W2752 56.273 10.304 11.892 0.00 0.00 WT1 +ATOM 8862 H1 TIP3W2752 55.783 9.559 12.240 0.00 0.00 WT1 +ATOM 8863 H2 TIP3W2752 56.566 10.015 11.027 0.00 0.00 WT1 +ATOM 8864 OH2 TIP3W2753 54.658 24.671 5.200 0.00 0.00 WT1 +ATOM 8865 H1 TIP3W2753 54.175 25.264 4.625 0.00 0.00 WT1 +ATOM 8866 H2 TIP3W2753 54.518 25.022 6.080 0.00 0.00 WT1 +ATOM 8867 OH2 TIP3W2754 50.331 31.386 62.425 0.00 0.00 WT1 +ATOM 8868 H1 TIP3W2754 49.782 31.671 63.155 0.00 0.00 WT1 +ATOM 8869 H2 TIP3W2754 50.373 30.433 62.514 0.00 0.00 WT1 +ATOM 8870 OH2 TIP3W2755 59.890 21.710 13.890 0.00 0.00 WT1 +ATOM 8871 H1 TIP3W2755 59.774 20.821 14.227 0.00 0.00 WT1 +ATOM 8872 H2 TIP3W2755 59.643 22.277 14.621 0.00 0.00 WT1 +ATOM 8873 OH2 TIP3W2756 24.747 12.787 20.338 0.00 0.00 WT1 +ATOM 8874 H1 TIP3W2756 24.036 12.239 20.007 0.00 0.00 WT1 +ATOM 8875 H2 TIP3W2756 25.021 12.360 21.150 0.00 0.00 WT1 +ATOM 8876 OH2 TIP3W2757 38.105 15.517 11.602 0.00 0.00 WT1 +ATOM 8877 H1 TIP3W2757 38.968 15.168 11.824 0.00 0.00 WT1 +ATOM 8878 H2 TIP3W2757 37.572 14.743 11.421 0.00 0.00 WT1 +ATOM 8879 OH2 TIP3W2758 28.796 51.111 64.034 0.00 0.00 WT1 +ATOM 8880 H1 TIP3W2758 29.106 51.563 64.819 0.00 0.00 WT1 +ATOM 8881 H2 TIP3W2758 29.448 50.428 63.878 0.00 0.00 WT1 +ATOM 8882 OH2 TIP3W2760 61.649 3.120 29.895 0.00 0.00 WT1 +ATOM 8883 H1 TIP3W2760 61.989 3.601 29.141 0.00 0.00 WT1 +ATOM 8884 H2 TIP3W2760 61.129 3.764 30.376 0.00 0.00 WT1 +ATOM 8885 OH2 TIP3W2761 49.336 7.033 42.405 0.00 0.00 WT1 +ATOM 8886 H1 TIP3W2761 49.411 7.902 42.798 0.00 0.00 WT1 +ATOM 8887 H2 TIP3W2761 49.383 6.429 43.146 0.00 0.00 WT1 +ATOM 8888 OH2 TIP3W2763 4.322 5.451 12.076 0.00 0.00 WT1 +ATOM 8889 H1 TIP3W2763 3.528 5.657 12.570 0.00 0.00 WT1 +ATOM 8890 H2 TIP3W2763 4.995 5.325 12.746 0.00 0.00 WT1 +ATOM 8891 OH2 TIP3W2764 32.740 57.759 12.172 0.00 0.00 WT1 +ATOM 8892 H1 TIP3W2764 33.010 57.106 11.526 0.00 0.00 WT1 +ATOM 8893 H2 TIP3W2764 32.324 58.450 11.656 0.00 0.00 WT1 +ATOM 8894 OH2 TIP3W2765 36.630 25.891 43.077 0.00 0.00 WT1 +ATOM 8895 H1 TIP3W2765 37.227 26.232 43.742 0.00 0.00 WT1 +ATOM 8896 H2 TIP3W2765 36.290 25.079 43.453 0.00 0.00 WT1 +ATOM 8897 OH2 TIP3W2766 32.252 42.832 29.291 0.00 0.00 WT1 +ATOM 8898 H1 TIP3W2766 31.512 43.358 28.986 0.00 0.00 WT1 +ATOM 8899 H2 TIP3W2766 31.858 42.174 29.864 0.00 0.00 WT1 +ATOM 8900 OH2 TIP3W2768 51.601 21.238 51.220 0.00 0.00 WT1 +ATOM 8901 H1 TIP3W2768 51.342 20.426 51.655 0.00 0.00 WT1 +ATOM 8902 H2 TIP3W2768 52.370 20.997 50.703 0.00 0.00 WT1 +ATOM 8903 OH2 TIP3W2769 33.380 32.378 47.998 0.00 0.00 WT1 +ATOM 8904 H1 TIP3W2769 32.581 32.226 47.493 0.00 0.00 WT1 +ATOM 8905 H2 TIP3W2769 33.215 33.195 48.468 0.00 0.00 WT1 +ATOM 8906 OH2 TIP3W2770 67.536 17.567 5.620 0.00 0.00 WT1 +ATOM 8907 H1 TIP3W2770 68.413 17.337 5.927 0.00 0.00 WT1 +ATOM 8908 H2 TIP3W2770 67.094 16.726 5.503 0.00 0.00 WT1 +ATOM 8909 OH2 TIP3W2771 10.536 9.621 62.251 0.00 0.00 WT1 +ATOM 8910 H1 TIP3W2771 10.778 10.539 62.371 0.00 0.00 WT1 +ATOM 8911 H2 TIP3W2771 9.754 9.648 61.700 0.00 0.00 WT1 +ATOM 8912 OH2 TIP3W2772 27.877 41.814 70.205 0.00 0.00 WT1 +ATOM 8913 H1 TIP3W2772 27.257 41.963 69.491 0.00 0.00 WT1 +ATOM 8914 H2 TIP3W2772 27.377 41.326 70.859 0.00 0.00 WT1 +ATOM 8915 OH2 TIP3W2774 5.451 18.740 20.743 0.00 0.00 WT1 +ATOM 8916 H1 TIP3W2774 6.271 18.804 21.233 0.00 0.00 WT1 +ATOM 8917 H2 TIP3W2774 4.916 18.128 21.249 0.00 0.00 WT1 +ATOM 8918 OH2 TIP3W2775 25.164 34.240 26.386 0.00 0.00 WT1 +ATOM 8919 H1 TIP3W2775 24.213 34.158 26.323 0.00 0.00 WT1 +ATOM 8920 H2 TIP3W2775 25.448 34.437 25.493 0.00 0.00 WT1 +ATOM 8921 OH2 TIP3W2776 33.307 64.955 13.270 0.00 0.00 WT1 +ATOM 8922 H1 TIP3W2776 34.022 64.520 12.805 0.00 0.00 WT1 +ATOM 8923 H2 TIP3W2776 32.964 64.286 13.862 0.00 0.00 WT1 +ATOM 8924 OH2 TIP3W2777 43.696 22.937 40.473 0.00 0.00 WT1 +ATOM 8925 H1 TIP3W2777 44.385 22.696 39.854 0.00 0.00 WT1 +ATOM 8926 H2 TIP3W2777 43.179 23.598 40.012 0.00 0.00 WT1 +ATOM 8927 OH2 TIP3W2778 65.673 7.351 43.668 0.00 0.00 WT1 +ATOM 8928 H1 TIP3W2778 65.273 8.188 43.433 0.00 0.00 WT1 +ATOM 8929 H2 TIP3W2778 65.256 6.715 43.087 0.00 0.00 WT1 +ATOM 8930 OH2 TIP3W2779 52.029 54.225 68.958 0.00 0.00 WT1 +ATOM 8931 H1 TIP3W2779 52.538 53.415 68.927 0.00 0.00 WT1 +ATOM 8932 H2 TIP3W2779 51.257 54.045 68.422 0.00 0.00 WT1 +ATOM 8933 OH2 TIP3W2780 69.624 47.508 8.743 0.00 0.00 WT1 +ATOM 8934 H1 TIP3W2780 69.538 47.151 9.626 0.00 0.00 WT1 +ATOM 8935 H2 TIP3W2780 70.537 47.792 8.686 0.00 0.00 WT1 +ATOM 8936 OH2 TIP3W2781 48.703 16.314 4.173 0.00 0.00 WT1 +ATOM 8937 H1 TIP3W2781 48.586 16.013 3.272 0.00 0.00 WT1 +ATOM 8938 H2 TIP3W2781 48.017 16.969 4.299 0.00 0.00 WT1 +ATOM 8939 OH2 TIP3W2783 2.678 58.536 27.750 0.00 0.00 WT1 +ATOM 8940 H1 TIP3W2783 2.570 59.464 27.962 0.00 0.00 WT1 +ATOM 8941 H2 TIP3W2783 2.126 58.079 28.385 0.00 0.00 WT1 +ATOM 8942 OH2 TIP3W2784 47.597 44.574 44.904 0.00 0.00 WT1 +ATOM 8943 H1 TIP3W2784 48.026 44.901 44.113 0.00 0.00 WT1 +ATOM 8944 H2 TIP3W2784 48.316 44.279 45.463 0.00 0.00 WT1 +ATOM 8945 OH2 TIP3W2785 64.236 0.480 59.456 0.00 0.00 WT1 +ATOM 8946 H1 TIP3W2785 64.938 0.764 58.870 0.00 0.00 WT1 +ATOM 8947 H2 TIP3W2785 64.016 1.262 59.962 0.00 0.00 WT1 +ATOM 8948 OH2 TIP3W2786 19.021 53.358 7.529 0.00 0.00 WT1 +ATOM 8949 H1 TIP3W2786 19.835 53.234 8.017 0.00 0.00 WT1 +ATOM 8950 H2 TIP3W2786 19.202 52.991 6.663 0.00 0.00 WT1 +ATOM 8951 OH2 TIP3W2787 2.606 37.407 65.052 0.00 0.00 WT1 +ATOM 8952 H1 TIP3W2787 2.808 37.658 64.150 0.00 0.00 WT1 +ATOM 8953 H2 TIP3W2787 3.275 36.760 65.277 0.00 0.00 WT1 +ATOM 8954 OH2 TIP3W2788 54.695 20.061 28.876 0.00 0.00 WT1 +ATOM 8955 H1 TIP3W2788 53.991 19.814 28.277 0.00 0.00 WT1 +ATOM 8956 H2 TIP3W2788 55.480 20.084 28.328 0.00 0.00 WT1 +ATOM 8957 OH2 TIP3W2789 22.641 44.836 27.660 0.00 0.00 WT1 +ATOM 8958 H1 TIP3W2789 23.107 45.295 28.358 0.00 0.00 WT1 +ATOM 8959 H2 TIP3W2789 23.300 44.702 26.979 0.00 0.00 WT1 +ATOM 8960 OH2 TIP3W2790 68.712 43.130 30.068 0.00 0.00 WT1 +ATOM 8961 H1 TIP3W2790 67.804 42.859 29.936 0.00 0.00 WT1 +ATOM 8962 H2 TIP3W2790 68.777 43.974 29.620 0.00 0.00 WT1 +ATOM 8963 OH2 TIP3W2791 61.815 0.866 24.884 0.00 0.00 WT1 +ATOM 8964 H1 TIP3W2791 62.192 1.540 24.318 0.00 0.00 WT1 +ATOM 8965 H2 TIP3W2791 61.234 1.347 25.474 0.00 0.00 WT1 +ATOM 8966 OH2 TIP3W2792 26.598 47.226 62.565 0.00 0.00 WT1 +ATOM 8967 H1 TIP3W2792 27.310 46.622 62.355 0.00 0.00 WT1 +ATOM 8968 H2 TIP3W2792 26.944 48.091 62.346 0.00 0.00 WT1 +ATOM 8969 OH2 TIP3W2794 56.173 30.414 55.398 0.00 0.00 WT1 +ATOM 8970 H1 TIP3W2794 55.815 30.927 54.673 0.00 0.00 WT1 +ATOM 8971 H2 TIP3W2794 55.483 30.421 56.061 0.00 0.00 WT1 +ATOM 8972 OH2 TIP3W2795 40.220 24.685 54.941 0.00 0.00 WT1 +ATOM 8973 H1 TIP3W2795 39.760 24.070 55.512 0.00 0.00 WT1 +ATOM 8974 H2 TIP3W2795 39.802 24.578 54.087 0.00 0.00 WT1 +ATOM 8975 OH2 TIP3W2796 59.597 56.470 6.942 0.00 0.00 WT1 +ATOM 8976 H1 TIP3W2796 59.033 56.009 7.563 0.00 0.00 WT1 +ATOM 8977 H2 TIP3W2796 59.184 56.329 6.091 0.00 0.00 WT1 +ATOM 8978 OH2 TIP3W2797 28.156 12.904 5.615 0.00 0.00 WT1 +ATOM 8979 H1 TIP3W2797 28.055 13.820 5.357 0.00 0.00 WT1 +ATOM 8980 H2 TIP3W2797 27.277 12.631 5.878 0.00 0.00 WT1 +ATOM 8981 OH2 TIP3W2798 69.851 46.775 11.847 0.00 0.00 WT1 +ATOM 8982 H1 TIP3W2798 69.043 47.142 12.207 0.00 0.00 WT1 +ATOM 8983 H2 TIP3W2798 69.644 45.856 11.681 0.00 0.00 WT1 +ATOM 8984 OH2 TIP3W2799 1.781 18.521 25.924 0.00 0.00 WT1 +ATOM 8985 H1 TIP3W2799 1.358 17.754 25.539 0.00 0.00 WT1 +ATOM 8986 H2 TIP3W2799 2.184 18.971 25.180 0.00 0.00 WT1 +ATOM 8987 OH2 TIP3W2800 45.813 64.694 12.691 0.00 0.00 WT1 +ATOM 8988 H1 TIP3W2800 46.160 63.814 12.546 0.00 0.00 WT1 +ATOM 8989 H2 TIP3W2800 46.579 65.221 12.917 0.00 0.00 WT1 +ATOM 8990 OH2 TIP3W2801 6.934 70.070 56.623 0.00 0.00 WT1 +ATOM 8991 H1 TIP3W2801 7.137 69.964 55.694 0.00 0.00 WT1 +ATOM 8992 H2 TIP3W2801 6.426 70.880 56.667 0.00 0.00 WT1 +ATOM 8993 OH2 TIP3W2802 46.683 41.502 43.681 0.00 0.00 WT1 +ATOM 8994 H1 TIP3W2802 47.348 41.227 43.049 0.00 0.00 WT1 +ATOM 8995 H2 TIP3W2802 47.177 41.701 44.476 0.00 0.00 WT1 +ATOM 8996 OH2 TIP3W2803 3.404 33.516 6.903 0.00 0.00 WT1 +ATOM 8997 H1 TIP3W2803 3.436 34.003 6.080 0.00 0.00 WT1 +ATOM 8998 H2 TIP3W2803 3.315 32.601 6.637 0.00 0.00 WT1 +ATOM 8999 OH2 TIP3W2804 54.524 56.336 52.277 0.00 0.00 WT1 +ATOM 9000 H1 TIP3W2804 55.447 56.245 52.040 0.00 0.00 WT1 +ATOM 9001 H2 TIP3W2804 54.125 56.776 51.526 0.00 0.00 WT1 +ATOM 9002 OH2 TIP3W2805 34.846 45.996 16.217 0.00 0.00 WT1 +ATOM 9003 H1 TIP3W2805 34.379 46.831 16.182 0.00 0.00 WT1 +ATOM 9004 H2 TIP3W2805 35.459 46.034 15.483 0.00 0.00 WT1 +ATOM 9005 OH2 TIP3W2806 16.417 1.782 47.001 0.00 0.00 WT1 +ATOM 9006 H1 TIP3W2806 15.933 2.605 47.064 0.00 0.00 WT1 +ATOM 9007 H2 TIP3W2806 16.353 1.398 47.876 0.00 0.00 WT1 +ATOM 9008 OH2 TIP3W2808 39.700 10.702 23.939 0.00 0.00 WT1 +ATOM 9009 H1 TIP3W2808 39.056 10.761 23.233 0.00 0.00 WT1 +ATOM 9010 H2 TIP3W2808 39.522 9.859 24.356 0.00 0.00 WT1 +ATOM 9011 OH2 TIP3W2809 47.598 25.693 12.788 0.00 0.00 WT1 +ATOM 9012 H1 TIP3W2809 48.035 25.456 13.606 0.00 0.00 WT1 +ATOM 9013 H2 TIP3W2809 47.501 24.864 12.319 0.00 0.00 WT1 +ATOM 9014 OH2 TIP3W2810 10.770 1.404 67.890 0.00 0.00 WT1 +ATOM 9015 H1 TIP3W2810 11.329 0.633 67.790 0.00 0.00 WT1 +ATOM 9016 H2 TIP3W2810 11.104 1.843 68.672 0.00 0.00 WT1 +ATOM 9017 OH2 TIP3W2811 51.342 13.470 21.110 0.00 0.00 WT1 +ATOM 9018 H1 TIP3W2811 51.387 12.558 21.396 0.00 0.00 WT1 +ATOM 9019 H2 TIP3W2811 51.272 13.420 20.156 0.00 0.00 WT1 +ATOM 9020 OH2 TIP3W2812 30.706 25.679 16.099 0.00 0.00 WT1 +ATOM 9021 H1 TIP3W2812 30.391 24.833 16.416 0.00 0.00 WT1 +ATOM 9022 H2 TIP3W2812 31.175 25.473 15.291 0.00 0.00 WT1 +ATOM 9023 OH2 TIP3W2813 20.289 26.161 46.688 0.00 0.00 WT1 +ATOM 9024 H1 TIP3W2813 19.891 25.311 46.501 0.00 0.00 WT1 +ATOM 9025 H2 TIP3W2813 19.628 26.629 47.198 0.00 0.00 WT1 +ATOM 9026 OH2 TIP3W2814 70.258 35.599 8.636 0.00 0.00 WT1 +ATOM 9027 H1 TIP3W2814 70.617 35.508 7.754 0.00 0.00 WT1 +ATOM 9028 H2 TIP3W2814 70.645 34.875 9.129 0.00 0.00 WT1 +ATOM 9029 OH2 TIP3W2815 67.670 42.835 64.655 0.00 0.00 WT1 +ATOM 9030 H1 TIP3W2815 67.120 43.030 65.414 0.00 0.00 WT1 +ATOM 9031 H2 TIP3W2815 67.483 41.919 64.452 0.00 0.00 WT1 +ATOM 9032 OH2 TIP3W2816 11.701 49.033 62.586 0.00 0.00 WT1 +ATOM 9033 H1 TIP3W2816 11.330 48.743 61.752 0.00 0.00 WT1 +ATOM 9034 H2 TIP3W2816 11.960 48.224 63.027 0.00 0.00 WT1 +ATOM 9035 OH2 TIP3W2817 47.311 13.267 44.523 0.00 0.00 WT1 +ATOM 9036 H1 TIP3W2817 48.105 13.012 44.052 0.00 0.00 WT1 +ATOM 9037 H2 TIP3W2817 46.619 12.732 44.135 0.00 0.00 WT1 +ATOM 9038 OH2 TIP3W2818 0.745 35.870 29.722 0.00 0.00 WT1 +ATOM 9039 H1 TIP3W2818 0.317 36.421 29.067 0.00 0.00 WT1 +ATOM 9040 H2 TIP3W2818 1.586 35.638 29.327 0.00 0.00 WT1 +ATOM 9041 OH2 TIP3W2819 62.430 21.457 63.342 0.00 0.00 WT1 +ATOM 9042 H1 TIP3W2819 62.148 21.805 64.188 0.00 0.00 WT1 +ATOM 9043 H2 TIP3W2819 63.236 20.978 63.536 0.00 0.00 WT1 +ATOM 9044 OH2 TIP3W2820 37.058 7.063 65.988 0.00 0.00 WT1 +ATOM 9045 H1 TIP3W2820 37.948 7.365 65.804 0.00 0.00 WT1 +ATOM 9046 H2 TIP3W2820 36.588 7.852 66.257 0.00 0.00 WT1 +ATOM 9047 OH2 TIP3W2821 4.986 56.679 34.692 0.00 0.00 WT1 +ATOM 9048 H1 TIP3W2821 5.453 57.233 35.317 0.00 0.00 WT1 +ATOM 9049 H2 TIP3W2821 4.830 57.247 33.937 0.00 0.00 WT1 +ATOM 9050 OH2 TIP3W2822 34.319 20.657 19.377 0.00 0.00 WT1 +ATOM 9051 H1 TIP3W2822 34.296 19.929 18.756 0.00 0.00 WT1 +ATOM 9052 H2 TIP3W2822 35.234 20.708 19.654 0.00 0.00 WT1 +ATOM 9053 OH2 TIP3W2824 59.942 12.687 56.444 0.00 0.00 WT1 +ATOM 9054 H1 TIP3W2824 59.181 12.172 56.177 0.00 0.00 WT1 +ATOM 9055 H2 TIP3W2824 59.687 13.595 56.283 0.00 0.00 WT1 +ATOM 9056 OH2 TIP3W2826 20.651 57.654 16.123 0.00 0.00 WT1 +ATOM 9057 H1 TIP3W2826 19.762 57.304 16.176 0.00 0.00 WT1 +ATOM 9058 H2 TIP3W2826 20.620 58.280 15.400 0.00 0.00 WT1 +ATOM 9059 OH2 TIP3W2827 28.968 43.509 67.668 0.00 0.00 WT1 +ATOM 9060 H1 TIP3W2827 29.020 44.460 67.766 0.00 0.00 WT1 +ATOM 9061 H2 TIP3W2827 29.664 43.171 68.232 0.00 0.00 WT1 +ATOM 9062 OH2 TIP3W2828 46.606 57.036 68.175 0.00 0.00 WT1 +ATOM 9063 H1 TIP3W2828 46.785 56.176 67.795 0.00 0.00 WT1 +ATOM 9064 H2 TIP3W2828 46.716 56.910 69.117 0.00 0.00 WT1 +ATOM 9065 OH2 TIP3W2829 19.804 14.548 47.823 0.00 0.00 WT1 +ATOM 9066 H1 TIP3W2829 19.841 14.381 46.881 0.00 0.00 WT1 +ATOM 9067 H2 TIP3W2829 20.716 14.506 48.110 0.00 0.00 WT1 +ATOM 9068 OH2 TIP3W2830 51.902 53.374 27.752 0.00 0.00 WT1 +ATOM 9069 H1 TIP3W2830 52.157 54.296 27.720 0.00 0.00 WT1 +ATOM 9070 H2 TIP3W2830 50.993 53.386 28.050 0.00 0.00 WT1 +ATOM 9071 OH2 TIP3W2831 44.651 65.912 59.166 0.00 0.00 WT1 +ATOM 9072 H1 TIP3W2831 43.978 66.536 59.441 0.00 0.00 WT1 +ATOM 9073 H2 TIP3W2831 44.691 65.274 59.877 0.00 0.00 WT1 +ATOM 9074 OH2 TIP3W2832 19.077 42.087 69.504 0.00 0.00 WT1 +ATOM 9075 H1 TIP3W2832 19.873 42.448 69.895 0.00 0.00 WT1 +ATOM 9076 H2 TIP3W2832 18.381 42.318 70.120 0.00 0.00 WT1 +ATOM 9077 OH2 TIP3W2833 42.023 54.188 2.667 0.00 0.00 WT1 +ATOM 9078 H1 TIP3W2833 41.210 53.736 2.891 0.00 0.00 WT1 +ATOM 9079 H2 TIP3W2833 42.712 53.552 2.857 0.00 0.00 WT1 +ATOM 9080 OH2 TIP3W2834 16.749 16.338 64.043 0.00 0.00 WT1 +ATOM 9081 H1 TIP3W2834 16.420 16.905 64.740 0.00 0.00 WT1 +ATOM 9082 H2 TIP3W2834 17.551 15.957 64.402 0.00 0.00 WT1 +ATOM 9083 OH2 TIP3W2835 37.301 9.812 67.989 0.00 0.00 WT1 +ATOM 9084 H1 TIP3W2835 37.571 10.002 68.887 0.00 0.00 WT1 +ATOM 9085 H2 TIP3W2835 37.873 10.355 67.446 0.00 0.00 WT1 +ATOM 9086 OH2 TIP3W2836 61.371 12.010 51.061 0.00 0.00 WT1 +ATOM 9087 H1 TIP3W2836 61.231 11.890 52.001 0.00 0.00 WT1 +ATOM 9088 H2 TIP3W2836 60.796 11.365 50.649 0.00 0.00 WT1 +ATOM 9089 OH2 TIP3W2837 14.291 28.242 21.758 0.00 0.00 WT1 +ATOM 9090 H1 TIP3W2837 14.620 27.571 22.357 0.00 0.00 WT1 +ATOM 9091 H2 TIP3W2837 13.357 28.050 21.674 0.00 0.00 WT1 +ATOM 9092 OH2 TIP3W2838 37.554 18.232 3.071 0.00 0.00 WT1 +ATOM 9093 H1 TIP3W2838 37.578 17.391 2.614 0.00 0.00 WT1 +ATOM 9094 H2 TIP3W2838 38.028 18.075 3.887 0.00 0.00 WT1 +ATOM 9095 OH2 TIP3W2839 16.917 58.353 42.107 0.00 0.00 WT1 +ATOM 9096 H1 TIP3W2839 16.953 59.135 41.555 0.00 0.00 WT1 +ATOM 9097 H2 TIP3W2839 17.794 58.286 42.484 0.00 0.00 WT1 +ATOM 9098 OH2 TIP3W2840 51.013 21.372 60.863 0.00 0.00 WT1 +ATOM 9099 H1 TIP3W2840 50.172 21.492 60.424 0.00 0.00 WT1 +ATOM 9100 H2 TIP3W2840 50.823 21.513 61.790 0.00 0.00 WT1 +ATOM 9101 OH2 TIP3W2841 7.418 54.206 33.229 0.00 0.00 WT1 +ATOM 9102 H1 TIP3W2841 7.832 54.933 32.764 0.00 0.00 WT1 +ATOM 9103 H2 TIP3W2841 6.489 54.281 33.012 0.00 0.00 WT1 +ATOM 9104 OH2 TIP3W2842 57.603 25.682 3.475 0.00 0.00 WT1 +ATOM 9105 H1 TIP3W2842 57.115 26.338 2.978 0.00 0.00 WT1 +ATOM 9106 H2 TIP3W2842 57.816 26.116 4.301 0.00 0.00 WT1 +ATOM 9107 OH2 TIP3W2843 33.106 30.632 29.180 0.00 0.00 WT1 +ATOM 9108 H1 TIP3W2843 33.442 31.211 29.864 0.00 0.00 WT1 +ATOM 9109 H2 TIP3W2843 32.302 31.056 28.881 0.00 0.00 WT1 +ATOM 9110 OH2 TIP3W2844 43.901 46.858 69.989 0.00 0.00 WT1 +ATOM 9111 H1 TIP3W2844 44.594 47.443 70.296 0.00 0.00 WT1 +ATOM 9112 H2 TIP3W2844 44.244 46.486 69.177 0.00 0.00 WT1 +ATOM 9113 OH2 TIP3W2845 19.937 9.186 66.716 0.00 0.00 WT1 +ATOM 9114 H1 TIP3W2845 20.182 10.050 66.386 0.00 0.00 WT1 +ATOM 9115 H2 TIP3W2845 20.240 8.576 66.043 0.00 0.00 WT1 +ATOM 9116 OH2 TIP3W2846 61.036 15.467 53.597 0.00 0.00 WT1 +ATOM 9117 H1 TIP3W2846 61.168 15.622 54.532 0.00 0.00 WT1 +ATOM 9118 H2 TIP3W2846 61.813 15.838 53.180 0.00 0.00 WT1 +ATOM 9119 OH2 TIP3W2847 26.566 29.925 28.272 0.00 0.00 WT1 +ATOM 9120 H1 TIP3W2847 26.979 30.381 29.005 0.00 0.00 WT1 +ATOM 9121 H2 TIP3W2847 26.677 30.518 27.528 0.00 0.00 WT1 +ATOM 9122 OH2 TIP3W2848 56.988 52.642 29.579 0.00 0.00 WT1 +ATOM 9123 H1 TIP3W2848 57.477 52.720 30.397 0.00 0.00 WT1 +ATOM 9124 H2 TIP3W2848 57.413 53.260 28.984 0.00 0.00 WT1 +ATOM 9125 OH2 TIP3W2849 67.278 14.934 5.489 0.00 0.00 WT1 +ATOM 9126 H1 TIP3W2849 67.511 14.681 6.382 0.00 0.00 WT1 +ATOM 9127 H2 TIP3W2849 66.940 14.132 5.092 0.00 0.00 WT1 +ATOM 9128 OH2 TIP3W2850 31.746 25.724 1.235 0.00 0.00 WT1 +ATOM 9129 H1 TIP3W2850 31.023 26.270 1.540 0.00 0.00 WT1 +ATOM 9130 H2 TIP3W2850 32.127 26.215 0.507 0.00 0.00 WT1 +ATOM 9131 OH2 TIP3W2851 15.280 46.321 48.046 0.00 0.00 WT1 +ATOM 9132 H1 TIP3W2851 14.951 47.192 48.270 0.00 0.00 WT1 +ATOM 9133 H2 TIP3W2851 16.096 46.488 47.574 0.00 0.00 WT1 +ATOM 9134 OH2 TIP3W2852 21.992 58.791 38.843 0.00 0.00 WT1 +ATOM 9135 H1 TIP3W2852 21.964 57.879 38.552 0.00 0.00 WT1 +ATOM 9136 H2 TIP3W2852 21.574 59.282 38.135 0.00 0.00 WT1 +ATOM 9137 OH2 TIP3W2853 31.437 3.500 6.914 0.00 0.00 WT1 +ATOM 9138 H1 TIP3W2853 32.338 3.190 6.820 0.00 0.00 WT1 +ATOM 9139 H2 TIP3W2853 31.061 3.413 6.038 0.00 0.00 WT1 +ATOM 9140 OH2 TIP3W2854 20.757 13.526 16.656 0.00 0.00 WT1 +ATOM 9141 H1 TIP3W2854 21.476 13.740 17.251 0.00 0.00 WT1 +ATOM 9142 H2 TIP3W2854 21.105 13.706 15.783 0.00 0.00 WT1 +ATOM 9143 OH2 TIP3W2855 6.493 42.259 46.608 0.00 0.00 WT1 +ATOM 9144 H1 TIP3W2855 6.103 43.131 46.541 0.00 0.00 WT1 +ATOM 9145 H2 TIP3W2855 7.147 42.236 45.910 0.00 0.00 WT1 +ATOM 9146 OH2 TIP3W2856 56.888 51.891 53.106 0.00 0.00 WT1 +ATOM 9147 H1 TIP3W2856 57.231 52.178 53.952 0.00 0.00 WT1 +ATOM 9148 H2 TIP3W2856 55.982 51.642 53.286 0.00 0.00 WT1 +ATOM 9149 OH2 TIP3W2857 38.622 16.219 49.536 0.00 0.00 WT1 +ATOM 9150 H1 TIP3W2857 38.524 15.435 50.075 0.00 0.00 WT1 +ATOM 9151 H2 TIP3W2857 38.259 16.925 50.070 0.00 0.00 WT1 +ATOM 9152 OH2 TIP3W2858 12.935 60.817 4.133 0.00 0.00 WT1 +ATOM 9153 H1 TIP3W2858 13.337 61.056 4.968 0.00 0.00 WT1 +ATOM 9154 H2 TIP3W2858 12.331 60.107 4.352 0.00 0.00 WT1 +ATOM 9155 OH2 TIP3W2859 13.796 58.701 40.471 0.00 0.00 WT1 +ATOM 9156 H1 TIP3W2859 14.104 59.338 39.826 0.00 0.00 WT1 +ATOM 9157 H2 TIP3W2859 13.047 58.278 40.052 0.00 0.00 WT1 +ATOM 9158 OH2 TIP3W2860 36.260 13.745 18.758 0.00 0.00 WT1 +ATOM 9159 H1 TIP3W2860 35.335 13.980 18.676 0.00 0.00 WT1 +ATOM 9160 H2 TIP3W2860 36.253 12.803 18.925 0.00 0.00 WT1 +ATOM 9161 OH2 TIP3W2861 66.403 7.863 64.180 0.00 0.00 WT1 +ATOM 9162 H1 TIP3W2861 66.195 8.133 63.286 0.00 0.00 WT1 +ATOM 9163 H2 TIP3W2861 67.288 7.501 64.122 0.00 0.00 WT1 +ATOM 9164 OH2 TIP3W2862 4.955 64.844 16.185 0.00 0.00 WT1 +ATOM 9165 H1 TIP3W2862 5.833 64.943 15.817 0.00 0.00 WT1 +ATOM 9166 H2 TIP3W2862 4.453 65.567 15.807 0.00 0.00 WT1 +ATOM 9167 OH2 TIP3W2863 14.195 61.217 6.699 0.00 0.00 WT1 +ATOM 9168 H1 TIP3W2863 14.285 60.458 7.274 0.00 0.00 WT1 +ATOM 9169 H2 TIP3W2863 14.988 61.731 6.853 0.00 0.00 WT1 +ATOM 9170 OH2 TIP3W2864 11.165 9.363 33.254 0.00 0.00 WT1 +ATOM 9171 H1 TIP3W2864 10.406 8.888 33.593 0.00 0.00 WT1 +ATOM 9172 H2 TIP3W2864 11.193 9.138 32.324 0.00 0.00 WT1 +ATOM 9173 OH2 TIP3W2865 4.140 56.434 52.935 0.00 0.00 WT1 +ATOM 9174 H1 TIP3W2865 3.896 57.232 52.467 0.00 0.00 WT1 +ATOM 9175 H2 TIP3W2865 4.073 55.741 52.280 0.00 0.00 WT1 +ATOM 9176 OH2 TIP3W2866 17.291 67.004 8.178 0.00 0.00 WT1 +ATOM 9177 H1 TIP3W2866 16.930 66.227 8.605 0.00 0.00 WT1 +ATOM 9178 H2 TIP3W2866 16.753 67.118 7.394 0.00 0.00 WT1 +ATOM 9179 OH2 TIP3W2867 68.301 14.621 52.700 0.00 0.00 WT1 +ATOM 9180 H1 TIP3W2867 68.080 15.550 52.643 0.00 0.00 WT1 +ATOM 9181 H2 TIP3W2867 67.806 14.302 53.454 0.00 0.00 WT1 +ATOM 9182 OH2 TIP3W2868 37.735 41.590 64.909 0.00 0.00 WT1 +ATOM 9183 H1 TIP3W2868 38.362 41.999 65.505 0.00 0.00 WT1 +ATOM 9184 H2 TIP3W2868 37.517 42.278 64.281 0.00 0.00 WT1 +ATOM 9185 OH2 TIP3W2869 48.486 64.844 11.114 0.00 0.00 WT1 +ATOM 9186 H1 TIP3W2869 47.986 65.106 10.341 0.00 0.00 WT1 +ATOM 9187 H2 TIP3W2869 48.316 63.907 11.204 0.00 0.00 WT1 +ATOM 9188 OH2 TIP3W2870 62.638 29.804 69.100 0.00 0.00 WT1 +ATOM 9189 H1 TIP3W2870 63.128 30.097 68.332 0.00 0.00 WT1 +ATOM 9190 H2 TIP3W2870 61.815 29.467 68.746 0.00 0.00 WT1 +ATOM 9191 OH2 TIP3W2871 67.062 47.114 4.537 0.00 0.00 WT1 +ATOM 9192 H1 TIP3W2871 66.889 48.047 4.662 0.00 0.00 WT1 +ATOM 9193 H2 TIP3W2871 67.056 46.747 5.421 0.00 0.00 WT1 +ATOM 9194 OH2 TIP3W2872 3.010 2.817 55.439 0.00 0.00 WT1 +ATOM 9195 H1 TIP3W2872 3.541 2.305 56.050 0.00 0.00 WT1 +ATOM 9196 H2 TIP3W2872 2.287 2.235 55.205 0.00 0.00 WT1 +ATOM 9197 OH2 TIP3W2873 17.588 33.588 0.550 0.00 0.00 WT1 +ATOM 9198 H1 TIP3W2873 17.569 34.522 0.342 0.00 0.00 WT1 +ATOM 9199 H2 TIP3W2873 16.796 33.441 1.068 0.00 0.00 WT1 +ATOM 9200 OH2 TIP3W2874 48.493 15.535 50.609 0.00 0.00 WT1 +ATOM 9201 H1 TIP3W2874 48.022 15.514 49.776 0.00 0.00 WT1 +ATOM 9202 H2 TIP3W2874 49.332 15.947 50.400 0.00 0.00 WT1 +ATOM 9203 OH2 TIP3W2875 55.318 14.960 33.673 0.00 0.00 WT1 +ATOM 9204 H1 TIP3W2875 55.776 14.526 32.953 0.00 0.00 WT1 +ATOM 9205 H2 TIP3W2875 54.533 15.331 33.269 0.00 0.00 WT1 +ATOM 9206 OH2 TIP3W2876 35.339 29.672 55.967 0.00 0.00 WT1 +ATOM 9207 H1 TIP3W2876 34.615 30.037 55.459 0.00 0.00 WT1 +ATOM 9208 H2 TIP3W2876 35.428 30.262 56.716 0.00 0.00 WT1 +ATOM 9209 OH2 TIP3W2877 36.990 25.801 24.640 0.00 0.00 WT1 +ATOM 9210 H1 TIP3W2877 36.529 26.630 24.762 0.00 0.00 WT1 +ATOM 9211 H2 TIP3W2877 36.575 25.201 25.259 0.00 0.00 WT1 +ATOM 9212 OH2 TIP3W2878 58.727 64.837 53.983 0.00 0.00 WT1 +ATOM 9213 H1 TIP3W2878 59.420 64.874 54.642 0.00 0.00 WT1 +ATOM 9214 H2 TIP3W2878 58.375 63.950 54.054 0.00 0.00 WT1 +ATOM 9215 OH2 TIP3W2879 37.058 58.529 7.325 0.00 0.00 WT1 +ATOM 9216 H1 TIP3W2879 37.000 59.391 6.913 0.00 0.00 WT1 +ATOM 9217 H2 TIP3W2879 37.953 58.483 7.659 0.00 0.00 WT1 +ATOM 9218 OH2 TIP3W2880 51.711 48.232 60.145 0.00 0.00 WT1 +ATOM 9219 H1 TIP3W2880 51.248 47.530 59.687 0.00 0.00 WT1 +ATOM 9220 H2 TIP3W2880 51.480 49.026 59.663 0.00 0.00 WT1 +ATOM 9221 OH2 TIP3W2881 33.157 48.319 7.339 0.00 0.00 WT1 +ATOM 9222 H1 TIP3W2881 32.227 48.517 7.449 0.00 0.00 WT1 +ATOM 9223 H2 TIP3W2881 33.188 47.724 6.590 0.00 0.00 WT1 +ATOM 9224 OH2 TIP3W2882 41.195 5.669 59.422 0.00 0.00 WT1 +ATOM 9225 H1 TIP3W2882 41.137 6.477 58.913 0.00 0.00 WT1 +ATOM 9226 H2 TIP3W2882 41.472 5.953 60.293 0.00 0.00 WT1 +ATOM 9227 OH2 TIP3W2883 65.594 27.802 64.441 0.00 0.00 WT1 +ATOM 9228 H1 TIP3W2883 65.546 28.175 63.561 0.00 0.00 WT1 +ATOM 9229 H2 TIP3W2883 64.773 28.065 64.858 0.00 0.00 WT1 +ATOM 9230 OH2 TIP3W2884 33.431 24.374 68.862 0.00 0.00 WT1 +ATOM 9231 H1 TIP3W2884 32.563 24.597 68.526 0.00 0.00 WT1 +ATOM 9232 H2 TIP3W2884 34.008 25.046 68.500 0.00 0.00 WT1 +ATOM 9233 OH2 TIP3W2885 65.185 18.166 60.873 0.00 0.00 WT1 +ATOM 9234 H1 TIP3W2885 64.579 18.572 60.253 0.00 0.00 WT1 +ATOM 9235 H2 TIP3W2885 66.051 18.450 60.583 0.00 0.00 WT1 +ATOM 9236 OH2 TIP3W2886 45.139 50.988 5.011 0.00 0.00 WT1 +ATOM 9237 H1 TIP3W2886 46.000 50.948 4.596 0.00 0.00 WT1 +ATOM 9238 H2 TIP3W2886 45.209 50.403 5.765 0.00 0.00 WT1 +ATOM 9239 OH2 TIP3W2887 26.147 66.114 25.725 0.00 0.00 WT1 +ATOM 9240 H1 TIP3W2887 25.282 66.147 26.134 0.00 0.00 WT1 +ATOM 9241 H2 TIP3W2887 26.594 66.896 26.046 0.00 0.00 WT1 +ATOM 9242 OH2 TIP3W2889 35.116 17.466 23.646 0.00 0.00 WT1 +ATOM 9243 H1 TIP3W2889 35.218 17.229 22.724 0.00 0.00 WT1 +ATOM 9244 H2 TIP3W2889 34.551 18.239 23.634 0.00 0.00 WT1 +ATOM 9245 OH2 TIP3W2890 32.629 56.212 63.266 0.00 0.00 WT1 +ATOM 9246 H1 TIP3W2890 32.239 57.002 63.641 0.00 0.00 WT1 +ATOM 9247 H2 TIP3W2890 33.567 56.308 63.429 0.00 0.00 WT1 +ATOM 9248 OH2 TIP3W2891 57.881 24.155 33.171 0.00 0.00 WT1 +ATOM 9249 H1 TIP3W2891 57.713 24.851 33.807 0.00 0.00 WT1 +ATOM 9250 H2 TIP3W2891 57.750 24.572 32.319 0.00 0.00 WT1 +ATOM 9251 OH2 TIP3W2892 61.543 23.681 12.276 0.00 0.00 WT1 +ATOM 9252 H1 TIP3W2892 61.404 22.892 12.800 0.00 0.00 WT1 +ATOM 9253 H2 TIP3W2892 61.432 24.403 12.895 0.00 0.00 WT1 +ATOM 9254 OH2 TIP3W2893 43.548 8.433 62.395 0.00 0.00 WT1 +ATOM 9255 H1 TIP3W2893 43.547 8.190 63.321 0.00 0.00 WT1 +ATOM 9256 H2 TIP3W2893 43.165 7.677 61.949 0.00 0.00 WT1 +ATOM 9257 OH2 TIP3W2894 50.764 8.290 7.314 0.00 0.00 WT1 +ATOM 9258 H1 TIP3W2894 50.809 8.391 6.363 0.00 0.00 WT1 +ATOM 9259 H2 TIP3W2894 50.383 7.422 7.446 0.00 0.00 WT1 +ATOM 9260 OH2 TIP3W2895 23.693 24.896 59.834 0.00 0.00 WT1 +ATOM 9261 H1 TIP3W2895 23.942 25.736 59.449 0.00 0.00 WT1 +ATOM 9262 H2 TIP3W2895 22.855 25.068 60.263 0.00 0.00 WT1 +ATOM 9263 OH2 TIP3W2896 52.549 43.712 64.703 0.00 0.00 WT1 +ATOM 9264 H1 TIP3W2896 51.940 42.974 64.686 0.00 0.00 WT1 +ATOM 9265 H2 TIP3W2896 51.989 44.484 64.782 0.00 0.00 WT1 +ATOM 9266 OH2 TIP3W2897 54.362 8.293 8.815 0.00 0.00 WT1 +ATOM 9267 H1 TIP3W2897 55.099 8.903 8.832 0.00 0.00 WT1 +ATOM 9268 H2 TIP3W2897 54.405 7.841 9.658 0.00 0.00 WT1 +ATOM 9269 OH2 TIP3W2898 47.411 11.283 38.142 0.00 0.00 WT1 +ATOM 9270 H1 TIP3W2898 46.519 10.937 38.121 0.00 0.00 WT1 +ATOM 9271 H2 TIP3W2898 47.832 10.816 38.864 0.00 0.00 WT1 +ATOM 9272 OH2 TIP3W2899 42.725 61.306 29.089 0.00 0.00 WT1 +ATOM 9273 H1 TIP3W2899 42.792 60.807 29.903 0.00 0.00 WT1 +ATOM 9274 H2 TIP3W2899 42.031 60.869 28.596 0.00 0.00 WT1 +ATOM 9275 OH2 TIP3W2900 18.683 24.689 62.791 0.00 0.00 WT1 +ATOM 9276 H1 TIP3W2900 18.990 23.883 63.206 0.00 0.00 WT1 +ATOM 9277 H2 TIP3W2900 18.561 24.455 61.871 0.00 0.00 WT1 +ATOM 9278 OH2 TIP3W2901 13.808 67.513 33.879 0.00 0.00 WT1 +ATOM 9279 H1 TIP3W2901 13.325 67.658 33.065 0.00 0.00 WT1 +ATOM 9280 H2 TIP3W2901 13.436 68.144 34.494 0.00 0.00 WT1 +ATOM 9281 OH2 TIP3W2902 49.101 21.594 68.817 0.00 0.00 WT1 +ATOM 9282 H1 TIP3W2902 49.238 22.224 69.524 0.00 0.00 WT1 +ATOM 9283 H2 TIP3W2902 48.233 21.805 68.472 0.00 0.00 WT1 +ATOM 9284 OH2 TIP3W2903 27.370 41.739 65.896 0.00 0.00 WT1 +ATOM 9285 H1 TIP3W2903 27.201 41.802 64.956 0.00 0.00 WT1 +ATOM 9286 H2 TIP3W2903 27.507 42.644 66.177 0.00 0.00 WT1 +ATOM 9287 OH2 TIP3W2904 32.408 24.956 25.046 0.00 0.00 WT1 +ATOM 9288 H1 TIP3W2904 31.576 25.274 25.399 0.00 0.00 WT1 +ATOM 9289 H2 TIP3W2904 32.703 25.655 24.463 0.00 0.00 WT1 +ATOM 9290 OH2 TIP3W2905 12.119 40.049 16.518 0.00 0.00 WT1 +ATOM 9291 H1 TIP3W2905 11.527 40.734 16.830 0.00 0.00 WT1 +ATOM 9292 H2 TIP3W2905 12.026 40.069 15.565 0.00 0.00 WT1 +ATOM 9293 OH2 TIP3W2906 22.402 1.511 24.271 0.00 0.00 WT1 +ATOM 9294 H1 TIP3W2906 22.222 0.976 25.044 0.00 0.00 WT1 +ATOM 9295 H2 TIP3W2906 23.062 1.016 23.785 0.00 0.00 WT1 +ATOM 9296 OH2 TIP3W2907 50.384 46.833 63.438 0.00 0.00 WT1 +ATOM 9297 H1 TIP3W2907 51.275 46.800 63.088 0.00 0.00 WT1 +ATOM 9298 H2 TIP3W2907 49.858 46.349 62.802 0.00 0.00 WT1 +ATOM 9299 OH2 TIP3W2908 8.839 31.083 31.890 0.00 0.00 WT1 +ATOM 9300 H1 TIP3W2908 8.972 31.373 32.792 0.00 0.00 WT1 +ATOM 9301 H2 TIP3W2908 9.503 30.406 31.756 0.00 0.00 WT1 +ATOM 9302 OH2 TIP3W2909 6.614 13.389 42.129 0.00 0.00 WT1 +ATOM 9303 H1 TIP3W2909 6.466 12.714 42.791 0.00 0.00 WT1 +ATOM 9304 H2 TIP3W2909 6.249 14.186 42.513 0.00 0.00 WT1 +ATOM 9305 OH2 TIP3W2911 1.035 21.994 66.644 0.00 0.00 WT1 +ATOM 9306 H1 TIP3W2911 1.187 22.822 66.187 0.00 0.00 WT1 +ATOM 9307 H2 TIP3W2911 0.169 22.092 67.038 0.00 0.00 WT1 +ATOM 9308 OH2 TIP3W2912 25.589 48.370 46.501 0.00 0.00 WT1 +ATOM 9309 H1 TIP3W2912 24.910 48.117 47.127 0.00 0.00 WT1 +ATOM 9310 H2 TIP3W2912 26.394 47.992 46.854 0.00 0.00 WT1 +ATOM 9311 OH2 TIP3W2913 0.628 14.392 64.468 0.00 0.00 WT1 +ATOM 9312 H1 TIP3W2913 1.111 14.456 65.291 0.00 0.00 WT1 +ATOM 9313 H2 TIP3W2913 0.624 13.456 64.264 0.00 0.00 WT1 +ATOM 9314 OH2 TIP3W2914 50.698 41.230 11.426 0.00 0.00 WT1 +ATOM 9315 H1 TIP3W2914 51.181 41.280 10.601 0.00 0.00 WT1 +ATOM 9316 H2 TIP3W2914 50.341 40.342 11.442 0.00 0.00 WT1 +ATOM 9317 OH2 TIP3W2915 41.924 17.543 13.673 0.00 0.00 WT1 +ATOM 9318 H1 TIP3W2915 42.376 18.132 13.068 0.00 0.00 WT1 +ATOM 9319 H2 TIP3W2915 42.550 17.404 14.385 0.00 0.00 WT1 +ATOM 9320 OH2 TIP3W2916 34.005 22.385 31.189 0.00 0.00 WT1 +ATOM 9321 H1 TIP3W2916 33.067 22.397 30.998 0.00 0.00 WT1 +ATOM 9322 H2 TIP3W2916 34.055 22.347 32.144 0.00 0.00 WT1 +ATOM 9323 OH2 TIP3W2917 1.631 10.956 34.558 0.00 0.00 WT1 +ATOM 9324 H1 TIP3W2917 1.716 11.808 34.130 0.00 0.00 WT1 +ATOM 9325 H2 TIP3W2917 0.690 10.851 34.699 0.00 0.00 WT1 +ATOM 9326 OH2 TIP3W2918 21.118 4.665 47.899 0.00 0.00 WT1 +ATOM 9327 H1 TIP3W2918 21.359 5.571 47.708 0.00 0.00 WT1 +ATOM 9328 H2 TIP3W2918 21.349 4.182 47.105 0.00 0.00 WT1 +ATOM 9329 OH2 TIP3W2919 12.384 59.128 58.739 0.00 0.00 WT1 +ATOM 9330 H1 TIP3W2919 12.742 58.275 58.494 0.00 0.00 WT1 +ATOM 9331 H2 TIP3W2919 11.573 58.923 59.204 0.00 0.00 WT1 +ATOM 9332 OH2 TIP3W2920 64.383 55.253 46.243 0.00 0.00 WT1 +ATOM 9333 H1 TIP3W2920 64.870 54.987 45.464 0.00 0.00 WT1 +ATOM 9334 H2 TIP3W2920 64.838 56.034 46.557 0.00 0.00 WT1 +ATOM 9335 OH2 TIP3W2921 12.365 19.580 57.098 0.00 0.00 WT1 +ATOM 9336 H1 TIP3W2921 12.409 19.615 56.143 0.00 0.00 WT1 +ATOM 9337 H2 TIP3W2921 11.442 19.418 57.291 0.00 0.00 WT1 +ATOM 9338 OH2 TIP3W2922 8.295 44.415 33.002 0.00 0.00 WT1 +ATOM 9339 H1 TIP3W2922 8.549 45.035 32.318 0.00 0.00 WT1 +ATOM 9340 H2 TIP3W2922 7.462 44.750 33.333 0.00 0.00 WT1 +ATOM 9341 OH2 TIP3W2923 47.382 38.843 17.284 0.00 0.00 WT1 +ATOM 9342 H1 TIP3W2923 46.914 39.492 17.808 0.00 0.00 WT1 +ATOM 9343 H2 TIP3W2923 47.659 38.178 17.915 0.00 0.00 WT1 +ATOM 9344 OH2 TIP3W2924 3.090 63.641 42.813 0.00 0.00 WT1 +ATOM 9345 H1 TIP3W2924 3.589 63.221 43.514 0.00 0.00 WT1 +ATOM 9346 H2 TIP3W2924 3.041 62.978 42.124 0.00 0.00 WT1 +ATOM 9347 OH2 TIP3W2925 24.460 64.384 60.093 0.00 0.00 WT1 +ATOM 9348 H1 TIP3W2925 24.706 65.245 59.755 0.00 0.00 WT1 +ATOM 9349 H2 TIP3W2925 25.266 64.039 60.478 0.00 0.00 WT1 +ATOM 9350 OH2 TIP3W2927 4.463 57.910 59.792 0.00 0.00 WT1 +ATOM 9351 H1 TIP3W2927 4.892 58.617 60.276 0.00 0.00 WT1 +ATOM 9352 H2 TIP3W2927 5.175 57.317 59.553 0.00 0.00 WT1 +ATOM 9353 OH2 TIP3W2928 48.827 49.260 30.434 0.00 0.00 WT1 +ATOM 9354 H1 TIP3W2928 48.924 48.441 30.920 0.00 0.00 WT1 +ATOM 9355 H2 TIP3W2928 48.853 48.997 29.513 0.00 0.00 WT1 +ATOM 9356 OH2 TIP3W2931 6.194 5.006 14.130 0.00 0.00 WT1 +ATOM 9357 H1 TIP3W2931 5.970 5.471 14.936 0.00 0.00 WT1 +ATOM 9358 H2 TIP3W2931 7.128 4.814 14.216 0.00 0.00 WT1 +ATOM 9359 OH2 TIP3W2932 63.149 4.563 25.069 0.00 0.00 WT1 +ATOM 9360 H1 TIP3W2932 63.748 5.270 24.830 0.00 0.00 WT1 +ATOM 9361 H2 TIP3W2932 63.053 4.049 24.267 0.00 0.00 WT1 +ATOM 9362 OH2 TIP3W2933 28.631 56.574 55.626 0.00 0.00 WT1 +ATOM 9363 H1 TIP3W2933 28.385 56.647 56.548 0.00 0.00 WT1 +ATOM 9364 H2 TIP3W2933 28.360 57.405 55.238 0.00 0.00 WT1 +ATOM 9365 OH2 TIP3W2935 57.304 53.555 59.097 0.00 0.00 WT1 +ATOM 9366 H1 TIP3W2935 57.694 53.646 58.228 0.00 0.00 WT1 +ATOM 9367 H2 TIP3W2935 56.755 54.333 59.197 0.00 0.00 WT1 +ATOM 9368 OH2 TIP3W2936 32.830 7.394 59.530 0.00 0.00 WT1 +ATOM 9369 H1 TIP3W2936 32.522 7.582 60.416 0.00 0.00 WT1 +ATOM 9370 H2 TIP3W2936 32.116 7.684 58.961 0.00 0.00 WT1 +ATOM 9371 OH2 TIP3W2937 22.145 1.162 6.976 0.00 0.00 WT1 +ATOM 9372 H1 TIP3W2937 21.481 1.553 7.543 0.00 0.00 WT1 +ATOM 9373 H2 TIP3W2937 22.174 0.242 7.239 0.00 0.00 WT1 +ATOM 9374 OH2 TIP3W2938 18.762 23.054 37.390 0.00 0.00 WT1 +ATOM 9375 H1 TIP3W2938 19.471 22.635 37.878 0.00 0.00 WT1 +ATOM 9376 H2 TIP3W2938 19.151 23.273 36.543 0.00 0.00 WT1 +ATOM 9377 OH2 TIP3W2939 15.899 29.175 19.781 0.00 0.00 WT1 +ATOM 9378 H1 TIP3W2939 15.422 28.547 20.324 0.00 0.00 WT1 +ATOM 9379 H2 TIP3W2939 16.694 29.367 20.278 0.00 0.00 WT1 +ATOM 9380 OH2 TIP3W2940 55.688 60.813 58.762 0.00 0.00 WT1 +ATOM 9381 H1 TIP3W2940 55.664 61.570 59.348 0.00 0.00 WT1 +ATOM 9382 H2 TIP3W2940 55.497 61.174 57.896 0.00 0.00 WT1 +ATOM 9383 OH2 TIP3W2941 66.548 30.070 8.602 0.00 0.00 WT1 +ATOM 9384 H1 TIP3W2941 65.784 30.041 8.026 0.00 0.00 WT1 +ATOM 9385 H2 TIP3W2941 67.292 30.173 8.009 0.00 0.00 WT1 +ATOM 9386 OH2 TIP3W2943 38.887 30.972 1.165 0.00 0.00 WT1 +ATOM 9387 H1 TIP3W2943 39.622 31.127 0.573 0.00 0.00 WT1 +ATOM 9388 H2 TIP3W2943 38.862 31.748 1.725 0.00 0.00 WT1 +ATOM 9389 OH2 TIP3W2944 42.399 62.660 17.236 0.00 0.00 WT1 +ATOM 9390 H1 TIP3W2944 42.910 61.862 17.102 0.00 0.00 WT1 +ATOM 9391 H2 TIP3W2944 41.530 62.350 17.490 0.00 0.00 WT1 +ATOM 9392 OH2 TIP3W2945 43.926 51.828 48.057 0.00 0.00 WT1 +ATOM 9393 H1 TIP3W2945 44.249 51.044 48.500 0.00 0.00 WT1 +ATOM 9394 H2 TIP3W2945 44.507 51.934 47.303 0.00 0.00 WT1 +ATOM 9395 OH2 TIP3W2946 31.518 16.392 19.254 0.00 0.00 WT1 +ATOM 9396 H1 TIP3W2946 30.908 16.275 18.526 0.00 0.00 WT1 +ATOM 9397 H2 TIP3W2946 31.793 17.306 19.192 0.00 0.00 WT1 +ATOM 9398 OH2 TIP3W2947 36.838 9.478 49.104 0.00 0.00 WT1 +ATOM 9399 H1 TIP3W2947 36.231 8.751 49.246 0.00 0.00 WT1 +ATOM 9400 H2 TIP3W2947 36.818 9.626 48.158 0.00 0.00 WT1 +ATOM 9401 OH2 TIP3W2948 15.142 12.512 54.859 0.00 0.00 WT1 +ATOM 9402 H1 TIP3W2948 14.441 13.128 55.068 0.00 0.00 WT1 +ATOM 9403 H2 TIP3W2948 15.938 12.934 55.182 0.00 0.00 WT1 +ATOM 9404 OH2 TIP3W2949 60.079 36.108 19.791 0.00 0.00 WT1 +ATOM 9405 H1 TIP3W2949 59.649 36.512 19.038 0.00 0.00 WT1 +ATOM 9406 H2 TIP3W2949 59.802 35.193 19.764 0.00 0.00 WT1 +ATOM 9407 OH2 TIP3W2950 62.254 43.416 25.182 0.00 0.00 WT1 +ATOM 9408 H1 TIP3W2950 62.239 42.827 25.937 0.00 0.00 WT1 +ATOM 9409 H2 TIP3W2950 61.813 42.927 24.487 0.00 0.00 WT1 +ATOM 9410 OH2 TIP3W2951 34.377 1.074 14.637 0.00 0.00 WT1 +ATOM 9411 H1 TIP3W2951 33.703 1.479 15.182 0.00 0.00 WT1 +ATOM 9412 H2 TIP3W2951 35.016 1.771 14.487 0.00 0.00 WT1 +ATOM 9413 OH2 TIP3W2952 63.747 6.030 6.361 0.00 0.00 WT1 +ATOM 9414 H1 TIP3W2952 63.230 5.272 6.632 0.00 0.00 WT1 +ATOM 9415 H2 TIP3W2952 63.418 6.246 5.489 0.00 0.00 WT1 +ATOM 9416 OH2 TIP3W2953 63.119 0.970 16.885 0.00 0.00 WT1 +ATOM 9417 H1 TIP3W2953 63.711 0.228 16.758 0.00 0.00 WT1 +ATOM 9418 H2 TIP3W2953 63.096 1.407 16.034 0.00 0.00 WT1 +ATOM 9419 OH2 TIP3W2954 46.946 14.156 31.347 0.00 0.00 WT1 +ATOM 9420 H1 TIP3W2954 46.782 13.428 30.748 0.00 0.00 WT1 +ATOM 9421 H2 TIP3W2954 46.190 14.159 31.934 0.00 0.00 WT1 +ATOM 9422 OH2 TIP3W2955 12.217 26.584 46.050 0.00 0.00 WT1 +ATOM 9423 H1 TIP3W2955 11.397 26.691 46.531 0.00 0.00 WT1 +ATOM 9424 H2 TIP3W2955 12.898 26.816 46.682 0.00 0.00 WT1 +ATOM 9425 OH2 TIP3W2956 49.590 1.465 30.866 0.00 0.00 WT1 +ATOM 9426 H1 TIP3W2956 49.658 2.057 30.117 0.00 0.00 WT1 +ATOM 9427 H2 TIP3W2956 49.274 0.642 30.492 0.00 0.00 WT1 +ATOM 9428 OH2 TIP3W2957 51.839 49.930 29.923 0.00 0.00 WT1 +ATOM 9429 H1 TIP3W2957 51.410 50.231 29.122 0.00 0.00 WT1 +ATOM 9430 H2 TIP3W2957 51.290 49.210 30.234 0.00 0.00 WT1 +ATOM 9431 OH2 TIP3W2958 26.813 60.460 3.141 0.00 0.00 WT1 +ATOM 9432 H1 TIP3W2958 26.792 61.404 2.986 0.00 0.00 WT1 +ATOM 9433 H2 TIP3W2958 26.001 60.276 3.613 0.00 0.00 WT1 +ATOM 9434 OH2 TIP3W2959 57.542 60.808 11.677 0.00 0.00 WT1 +ATOM 9435 H1 TIP3W2959 57.667 60.374 12.521 0.00 0.00 WT1 +ATOM 9436 H2 TIP3W2959 57.750 61.726 11.846 0.00 0.00 WT1 +ATOM 9437 OH2 TIP3W2960 43.793 56.351 15.270 0.00 0.00 WT1 +ATOM 9438 H1 TIP3W2960 44.554 56.766 14.864 0.00 0.00 WT1 +ATOM 9439 H2 TIP3W2960 43.041 56.753 14.835 0.00 0.00 WT1 +ATOM 9440 OH2 TIP3W2961 65.835 17.769 63.649 0.00 0.00 WT1 +ATOM 9441 H1 TIP3W2961 66.657 18.107 63.293 0.00 0.00 WT1 +ATOM 9442 H2 TIP3W2961 65.343 17.478 62.881 0.00 0.00 WT1 +ATOM 9443 OH2 TIP3W2962 62.577 12.003 69.787 0.00 0.00 WT1 +ATOM 9444 H1 TIP3W2962 62.836 12.629 69.111 0.00 0.00 WT1 +ATOM 9445 H2 TIP3W2962 63.298 11.375 69.822 0.00 0.00 WT1 +ATOM 9446 OH2 TIP3W2963 22.048 29.673 38.496 0.00 0.00 WT1 +ATOM 9447 H1 TIP3W2963 22.208 29.816 37.564 0.00 0.00 WT1 +ATOM 9448 H2 TIP3W2963 22.277 30.505 38.910 0.00 0.00 WT1 +ATOM 9449 OH2 TIP3W2964 57.170 8.190 15.473 0.00 0.00 WT1 +ATOM 9450 H1 TIP3W2964 57.529 8.818 16.099 0.00 0.00 WT1 +ATOM 9451 H2 TIP3W2964 56.245 8.424 15.402 0.00 0.00 WT1 +ATOM 9452 OH2 TIP3W2965 69.058 30.286 52.936 0.00 0.00 WT1 +ATOM 9453 H1 TIP3W2965 69.589 29.992 52.197 0.00 0.00 WT1 +ATOM 9454 H2 TIP3W2965 69.127 29.579 53.578 0.00 0.00 WT1 +ATOM 9455 OH2 TIP3W2966 7.148 0.774 40.038 0.00 0.00 WT1 +ATOM 9456 H1 TIP3W2966 7.353 0.648 40.964 0.00 0.00 WT1 +ATOM 9457 H2 TIP3W2966 6.529 0.075 39.831 0.00 0.00 WT1 +ATOM 9458 OH2 TIP3W2967 65.201 44.245 5.478 0.00 0.00 WT1 +ATOM 9459 H1 TIP3W2967 64.998 44.677 4.649 0.00 0.00 WT1 +ATOM 9460 H2 TIP3W2967 66.004 43.755 5.303 0.00 0.00 WT1 +ATOM 9461 OH2 TIP3W2969 63.065 36.556 40.346 0.00 0.00 WT1 +ATOM 9462 H1 TIP3W2969 63.736 36.158 40.900 0.00 0.00 WT1 +ATOM 9463 H2 TIP3W2969 63.557 37.022 39.670 0.00 0.00 WT1 +ATOM 9464 OH2 TIP3W2970 4.547 55.526 57.979 0.00 0.00 WT1 +ATOM 9465 H1 TIP3W2970 4.765 55.458 57.049 0.00 0.00 WT1 +ATOM 9466 H2 TIP3W2970 4.901 54.726 58.367 0.00 0.00 WT1 +ATOM 9467 OH2 TIP3W2971 11.618 66.590 37.694 0.00 0.00 WT1 +ATOM 9468 H1 TIP3W2971 11.939 67.439 37.390 0.00 0.00 WT1 +ATOM 9469 H2 TIP3W2971 12.294 66.278 38.296 0.00 0.00 WT1 +ATOM 9470 OH2 TIP3W2972 28.119 5.038 62.787 0.00 0.00 WT1 +ATOM 9471 H1 TIP3W2972 28.689 5.357 62.087 0.00 0.00 WT1 +ATOM 9472 H2 TIP3W2972 27.875 4.154 62.513 0.00 0.00 WT1 +ATOM 9473 OH2 TIP3W2973 8.223 66.789 22.396 0.00 0.00 WT1 +ATOM 9474 H1 TIP3W2973 7.833 67.235 23.149 0.00 0.00 WT1 +ATOM 9475 H2 TIP3W2973 8.208 65.861 22.633 0.00 0.00 WT1 +ATOM 9476 OH2 TIP3W2974 6.180 68.423 35.561 0.00 0.00 WT1 +ATOM 9477 H1 TIP3W2974 5.241 68.553 35.424 0.00 0.00 WT1 +ATOM 9478 H2 TIP3W2974 6.236 67.930 36.380 0.00 0.00 WT1 +ATOM 9479 OH2 TIP3W2976 39.303 35.076 65.594 0.00 0.00 WT1 +ATOM 9480 H1 TIP3W2976 38.683 34.938 66.310 0.00 0.00 WT1 +ATOM 9481 H2 TIP3W2976 40.106 34.645 65.886 0.00 0.00 WT1 +ATOM 9482 OH2 TIP3W2977 9.552 3.558 66.925 0.00 0.00 WT1 +ATOM 9483 H1 TIP3W2977 8.932 3.820 67.605 0.00 0.00 WT1 +ATOM 9484 H2 TIP3W2977 10.071 2.863 67.329 0.00 0.00 WT1 +ATOM 9485 OH2 TIP3W2978 22.425 15.310 22.631 0.00 0.00 WT1 +ATOM 9486 H1 TIP3W2978 23.346 15.324 22.368 0.00 0.00 WT1 +ATOM 9487 H2 TIP3W2978 22.371 14.608 23.278 0.00 0.00 WT1 +ATOM 9488 OH2 TIP3W2979 39.646 65.344 64.071 0.00 0.00 WT1 +ATOM 9489 H1 TIP3W2979 40.311 65.904 63.670 0.00 0.00 WT1 +ATOM 9490 H2 TIP3W2979 39.839 65.377 65.008 0.00 0.00 WT1 +ATOM 9491 OH2 TIP3W2981 60.609 63.123 34.082 0.00 0.00 WT1 +ATOM 9492 H1 TIP3W2981 61.273 63.610 34.571 0.00 0.00 WT1 +ATOM 9493 H2 TIP3W2981 60.810 63.300 33.163 0.00 0.00 WT1 +ATOM 9494 OH2 TIP3W2982 62.242 47.954 27.204 0.00 0.00 WT1 +ATOM 9495 H1 TIP3W2982 62.352 47.971 28.154 0.00 0.00 WT1 +ATOM 9496 H2 TIP3W2982 61.929 47.070 27.013 0.00 0.00 WT1 +ATOM 9497 OH2 TIP3W2983 49.962 44.799 14.040 0.00 0.00 WT1 +ATOM 9498 H1 TIP3W2983 49.817 44.380 14.889 0.00 0.00 WT1 +ATOM 9499 H2 TIP3W2983 50.906 44.953 14.007 0.00 0.00 WT1 +ATOM 9500 OH2 TIP3W2984 53.235 33.629 67.615 0.00 0.00 WT1 +ATOM 9501 H1 TIP3W2984 52.710 34.213 68.163 0.00 0.00 WT1 +ATOM 9502 H2 TIP3W2984 52.592 33.111 67.130 0.00 0.00 WT1 +ATOM 9503 OH2 TIP3W2985 40.399 46.226 7.044 0.00 0.00 WT1 +ATOM 9504 H1 TIP3W2985 40.564 47.146 7.252 0.00 0.00 WT1 +ATOM 9505 H2 TIP3W2985 41.162 45.762 7.388 0.00 0.00 WT1 +ATOM 9506 OH2 TIP3W2986 7.693 6.856 8.606 0.00 0.00 WT1 +ATOM 9507 H1 TIP3W2986 7.480 6.660 7.693 0.00 0.00 WT1 +ATOM 9508 H2 TIP3W2986 7.281 6.151 9.105 0.00 0.00 WT1 +ATOM 9509 OH2 TIP3W2987 39.854 68.744 67.357 0.00 0.00 WT1 +ATOM 9510 H1 TIP3W2987 39.859 69.343 68.104 0.00 0.00 WT1 +ATOM 9511 H2 TIP3W2987 40.773 68.509 67.232 0.00 0.00 WT1 +ATOM 9512 OH2 TIP3W2988 26.577 9.062 49.585 0.00 0.00 WT1 +ATOM 9513 H1 TIP3W2988 26.914 9.144 48.693 0.00 0.00 WT1 +ATOM 9514 H2 TIP3W2988 27.059 9.721 50.085 0.00 0.00 WT1 +ATOM 9515 OH2 TIP3W2989 48.429 7.386 14.987 0.00 0.00 WT1 +ATOM 9516 H1 TIP3W2989 47.831 7.994 14.552 0.00 0.00 WT1 +ATOM 9517 H2 TIP3W2989 47.925 6.577 15.076 0.00 0.00 WT1 +ATOM 9518 OH2 TIP3W2990 44.454 61.674 56.687 0.00 0.00 WT1 +ATOM 9519 H1 TIP3W2990 45.117 61.362 56.071 0.00 0.00 WT1 +ATOM 9520 H2 TIP3W2990 44.509 62.628 56.635 0.00 0.00 WT1 +ATOM 9521 OH2 TIP3W2992 9.510 46.575 43.557 0.00 0.00 WT1 +ATOM 9522 H1 TIP3W2992 9.459 46.844 42.640 0.00 0.00 WT1 +ATOM 9523 H2 TIP3W2992 9.490 47.396 44.049 0.00 0.00 WT1 +ATOM 9524 OH2 TIP3W2993 39.565 47.075 47.029 0.00 0.00 WT1 +ATOM 9525 H1 TIP3W2993 39.497 46.166 47.322 0.00 0.00 WT1 +ATOM 9526 H2 TIP3W2993 38.718 47.462 47.252 0.00 0.00 WT1 +ATOM 9527 OH2 TIP3W2994 25.901 64.313 29.344 0.00 0.00 WT1 +ATOM 9528 H1 TIP3W2994 26.363 64.232 30.178 0.00 0.00 WT1 +ATOM 9529 H2 TIP3W2994 26.290 63.637 28.788 0.00 0.00 WT1 +ATOM 9530 OH2 TIP3W2995 34.847 2.601 40.593 0.00 0.00 WT1 +ATOM 9531 H1 TIP3W2995 35.484 2.824 41.272 0.00 0.00 WT1 +ATOM 9532 H2 TIP3W2995 34.031 3.005 40.888 0.00 0.00 WT1 +ATOM 9533 OH2 TIP3W2996 13.011 10.623 10.625 0.00 0.00 WT1 +ATOM 9534 H1 TIP3W2996 12.688 10.956 11.462 0.00 0.00 WT1 +ATOM 9535 H2 TIP3W2996 12.617 11.198 9.969 0.00 0.00 WT1 +ATOM 9536 OH2 TIP3W2997 50.644 59.602 45.706 0.00 0.00 WT1 +ATOM 9537 H1 TIP3W2997 50.274 59.191 44.925 0.00 0.00 WT1 +ATOM 9538 H2 TIP3W2997 50.530 58.949 46.397 0.00 0.00 WT1 +ATOM 9539 OH2 TIP3W2998 12.597 49.026 44.198 0.00 0.00 WT1 +ATOM 9540 H1 TIP3W2998 12.523 48.286 44.800 0.00 0.00 WT1 +ATOM 9541 H2 TIP3W2998 13.461 48.926 43.799 0.00 0.00 WT1 +ATOM 9542 OH2 TIP3W2999 33.743 2.264 32.642 0.00 0.00 WT1 +ATOM 9543 H1 TIP3W2999 33.079 1.856 33.198 0.00 0.00 WT1 +ATOM 9544 H2 TIP3W2999 34.455 2.485 33.242 0.00 0.00 WT1 +ATOM 9545 OH2 TIP3W3000 43.565 45.129 24.381 0.00 0.00 WT1 +ATOM 9546 H1 TIP3W3000 43.384 44.194 24.471 0.00 0.00 WT1 +ATOM 9547 H2 TIP3W3000 44.520 45.188 24.358 0.00 0.00 WT1 +ATOM 9548 OH2 TIP3W3001 53.427 65.248 42.691 0.00 0.00 WT1 +ATOM 9549 H1 TIP3W3001 52.696 65.855 42.579 0.00 0.00 WT1 +ATOM 9550 H2 TIP3W3001 53.020 64.433 42.985 0.00 0.00 WT1 +ATOM 9551 OH2 TIP3W3002 8.357 60.261 12.263 0.00 0.00 WT1 +ATOM 9552 H1 TIP3W3002 7.668 59.944 12.847 0.00 0.00 WT1 +ATOM 9553 H2 TIP3W3002 9.172 60.075 12.730 0.00 0.00 WT1 +ATOM 9554 OH2 TIP3W3003 61.931 25.313 2.507 0.00 0.00 WT1 +ATOM 9555 H1 TIP3W3003 62.821 25.608 2.700 0.00 0.00 WT1 +ATOM 9556 H2 TIP3W3003 61.595 25.957 1.884 0.00 0.00 WT1 +ATOM 9557 OH2 TIP3W3004 0.910 34.490 38.798 0.00 0.00 WT1 +ATOM 9558 H1 TIP3W3004 0.411 34.543 39.613 0.00 0.00 WT1 +ATOM 9559 H2 TIP3W3004 1.272 35.367 38.680 0.00 0.00 WT1 +ATOM 9560 OH2 TIP3W3005 18.433 35.843 37.682 0.00 0.00 WT1 +ATOM 9561 H1 TIP3W3005 17.991 36.131 38.481 0.00 0.00 WT1 +ATOM 9562 H2 TIP3W3005 18.529 34.897 37.788 0.00 0.00 WT1 +ATOM 9563 OH2 TIP3W3006 68.485 45.586 19.357 0.00 0.00 WT1 +ATOM 9564 H1 TIP3W3006 69.297 45.566 18.849 0.00 0.00 WT1 +ATOM 9565 H2 TIP3W3006 68.760 45.401 20.255 0.00 0.00 WT1 +ATOM 9566 OH2 TIP3W3007 57.228 39.622 12.904 0.00 0.00 WT1 +ATOM 9567 H1 TIP3W3007 57.108 39.472 13.842 0.00 0.00 WT1 +ATOM 9568 H2 TIP3W3007 56.534 40.239 12.669 0.00 0.00 WT1 +ATOM 9569 OH2 TIP3W3008 15.899 29.684 66.217 0.00 0.00 WT1 +ATOM 9570 H1 TIP3W3008 15.639 29.751 65.298 0.00 0.00 WT1 +ATOM 9571 H2 TIP3W3008 16.536 30.389 66.338 0.00 0.00 WT1 +ATOM 9572 OH2 TIP3W3009 20.651 50.044 0.623 0.00 0.00 WT1 +ATOM 9573 H1 TIP3W3009 21.548 50.241 0.354 0.00 0.00 WT1 +ATOM 9574 H2 TIP3W3009 20.743 49.642 1.487 0.00 0.00 WT1 +ATOM 9575 OH2 TIP3W3010 70.122 20.303 5.384 0.00 0.00 WT1 +ATOM 9576 H1 TIP3W3010 69.912 19.417 5.680 0.00 0.00 WT1 +ATOM 9577 H2 TIP3W3010 70.750 20.176 4.672 0.00 0.00 WT1 +ATOM 9578 OH2 TIP3W3011 2.606 48.865 1.930 0.00 0.00 WT1 +ATOM 9579 H1 TIP3W3011 2.546 48.720 2.874 0.00 0.00 WT1 +ATOM 9580 H2 TIP3W3011 3.403 49.384 1.817 0.00 0.00 WT1 +ATOM 9581 OH2 TIP3W3012 5.223 19.968 49.712 0.00 0.00 WT1 +ATOM 9582 H1 TIP3W3012 5.499 20.504 50.456 0.00 0.00 WT1 +ATOM 9583 H2 TIP3W3012 4.530 20.478 49.293 0.00 0.00 WT1 +ATOM 9584 OH2 TIP3W3013 22.972 32.475 46.954 0.00 0.00 WT1 +ATOM 9585 H1 TIP3W3013 23.287 33.040 46.249 0.00 0.00 WT1 +ATOM 9586 H2 TIP3W3013 22.966 31.596 46.573 0.00 0.00 WT1 +ATOM 9587 OH2 TIP3W3014 20.410 10.829 26.485 0.00 0.00 WT1 +ATOM 9588 H1 TIP3W3014 20.170 11.369 25.732 0.00 0.00 WT1 +ATOM 9589 H2 TIP3W3014 21.339 10.637 26.356 0.00 0.00 WT1 +ATOM 9590 OH2 TIP3W3015 7.817 25.348 24.223 0.00 0.00 WT1 +ATOM 9591 H1 TIP3W3015 8.126 24.977 25.050 0.00 0.00 WT1 +ATOM 9592 H2 TIP3W3015 8.386 24.958 23.559 0.00 0.00 WT1 +ATOM 9593 OH2 TIP3W3016 25.834 41.153 24.945 0.00 0.00 WT1 +ATOM 9594 H1 TIP3W3016 25.125 40.780 25.469 0.00 0.00 WT1 +ATOM 9595 H2 TIP3W3016 26.018 41.997 25.357 0.00 0.00 WT1 +ATOM 9596 OH2 TIP3W3018 4.402 43.269 8.310 0.00 0.00 WT1 +ATOM 9597 H1 TIP3W3018 4.166 42.344 8.251 0.00 0.00 WT1 +ATOM 9598 H2 TIP3W3018 3.654 43.681 8.743 0.00 0.00 WT1 +ATOM 9599 OH2 TIP3W3019 22.432 53.259 10.918 0.00 0.00 WT1 +ATOM 9600 H1 TIP3W3019 22.139 52.398 11.215 0.00 0.00 WT1 +ATOM 9601 H2 TIP3W3019 21.778 53.867 11.263 0.00 0.00 WT1 +ATOM 9602 OH2 TIP3W3020 30.474 6.513 16.158 0.00 0.00 WT1 +ATOM 9603 H1 TIP3W3020 29.764 7.017 15.760 0.00 0.00 WT1 +ATOM 9604 H2 TIP3W3020 30.401 5.644 15.763 0.00 0.00 WT1 +ATOM 9605 OH2 TIP3W3021 49.291 17.584 55.253 0.00 0.00 WT1 +ATOM 9606 H1 TIP3W3021 48.909 17.865 54.422 0.00 0.00 WT1 +ATOM 9607 H2 TIP3W3021 48.579 17.130 55.703 0.00 0.00 WT1 +ATOM 9608 OH2 TIP3W3022 3.089 58.716 67.973 0.00 0.00 WT1 +ATOM 9609 H1 TIP3W3022 3.492 59.289 68.626 0.00 0.00 WT1 +ATOM 9610 H2 TIP3W3022 3.772 58.583 67.316 0.00 0.00 WT1 +ATOM 9611 OH2 TIP3W3023 66.375 1.419 65.035 0.00 0.00 WT1 +ATOM 9612 H1 TIP3W3023 65.524 1.374 65.471 0.00 0.00 WT1 +ATOM 9613 H2 TIP3W3023 66.189 1.201 64.122 0.00 0.00 WT1 +ATOM 9614 OH2 TIP3W3024 62.391 10.558 23.252 0.00 0.00 WT1 +ATOM 9615 H1 TIP3W3024 62.405 9.647 23.543 0.00 0.00 WT1 +ATOM 9616 H2 TIP3W3024 62.690 10.525 22.343 0.00 0.00 WT1 +ATOM 9617 OH2 TIP3W3026 61.973 62.712 69.842 0.00 0.00 WT1 +ATOM 9618 H1 TIP3W3026 62.532 63.413 70.177 0.00 0.00 WT1 +ATOM 9619 H2 TIP3W3026 62.277 61.926 70.296 0.00 0.00 WT1 +ATOM 9620 OH2 TIP3W3027 6.831 52.095 9.957 0.00 0.00 WT1 +ATOM 9621 H1 TIP3W3027 7.060 51.915 9.045 0.00 0.00 WT1 +ATOM 9622 H2 TIP3W3027 7.668 52.277 10.384 0.00 0.00 WT1 +ATOM 9623 OH2 TIP3W3028 8.423 67.333 53.919 0.00 0.00 WT1 +ATOM 9624 H1 TIP3W3028 8.598 66.916 53.075 0.00 0.00 WT1 +ATOM 9625 H2 TIP3W3028 9.224 67.819 54.117 0.00 0.00 WT1 +ATOM 9626 OH2 TIP3W3029 51.595 23.449 10.556 0.00 0.00 WT1 +ATOM 9627 H1 TIP3W3029 51.871 23.396 9.641 0.00 0.00 WT1 +ATOM 9628 H2 TIP3W3029 51.639 22.547 10.873 0.00 0.00 WT1 +ATOM 9629 OH2 TIP3W3030 32.527 64.521 59.863 0.00 0.00 WT1 +ATOM 9630 H1 TIP3W3030 31.843 65.144 59.616 0.00 0.00 WT1 +ATOM 9631 H2 TIP3W3030 32.053 63.785 60.251 0.00 0.00 WT1 +ATOM 9632 OH2 TIP3W3032 69.236 14.921 58.656 0.00 0.00 WT1 +ATOM 9633 H1 TIP3W3032 69.063 15.729 59.140 0.00 0.00 WT1 +ATOM 9634 H2 TIP3W3032 70.123 14.671 58.914 0.00 0.00 WT1 +ATOM 9635 OH2 TIP3W3033 68.104 9.775 54.781 0.00 0.00 WT1 +ATOM 9636 H1 TIP3W3033 67.852 9.976 55.682 0.00 0.00 WT1 +ATOM 9637 H2 TIP3W3033 68.680 9.014 54.856 0.00 0.00 WT1 +ATOM 9638 OH2 TIP3W3034 3.454 13.572 43.512 0.00 0.00 WT1 +ATOM 9639 H1 TIP3W3034 3.646 12.711 43.142 0.00 0.00 WT1 +ATOM 9640 H2 TIP3W3034 3.226 13.396 44.425 0.00 0.00 WT1 +ATOM 9641 OH2 TIP3W3035 67.859 29.922 48.210 0.00 0.00 WT1 +ATOM 9642 H1 TIP3W3035 68.112 30.315 47.374 0.00 0.00 WT1 +ATOM 9643 H2 TIP3W3035 66.995 29.544 48.046 0.00 0.00 WT1 +ATOM 9644 OH2 TIP3W3037 0.604 13.573 60.602 0.00 0.00 WT1 +ATOM 9645 H1 TIP3W3037 1.536 13.465 60.414 0.00 0.00 WT1 +ATOM 9646 H2 TIP3W3037 0.225 12.709 60.442 0.00 0.00 WT1 +ATOM 9647 OH2 TIP3W3038 33.527 20.628 61.547 0.00 0.00 WT1 +ATOM 9648 H1 TIP3W3038 33.700 20.232 62.401 0.00 0.00 WT1 +ATOM 9649 H2 TIP3W3038 33.028 19.965 61.071 0.00 0.00 WT1 +ATOM 9650 OH2 TIP3W3039 23.850 38.120 38.403 0.00 0.00 WT1 +ATOM 9651 H1 TIP3W3039 23.186 37.466 38.183 0.00 0.00 WT1 +ATOM 9652 H2 TIP3W3039 23.935 38.065 39.355 0.00 0.00 WT1 +ATOM 9653 OH2 TIP3W3040 46.701 54.899 23.099 0.00 0.00 WT1 +ATOM 9654 H1 TIP3W3040 46.620 54.875 22.145 0.00 0.00 WT1 +ATOM 9655 H2 TIP3W3040 46.300 55.730 23.352 0.00 0.00 WT1 +ATOM 9656 OH2 TIP3W3041 32.205 17.528 22.016 0.00 0.00 WT1 +ATOM 9657 H1 TIP3W3041 32.193 18.220 21.354 0.00 0.00 WT1 +ATOM 9658 H2 TIP3W3041 31.288 17.272 22.112 0.00 0.00 WT1 +ATOM 9659 OH2 TIP3W3042 5.779 4.507 34.190 0.00 0.00 WT1 +ATOM 9660 H1 TIP3W3042 5.974 5.444 34.181 0.00 0.00 WT1 +ATOM 9661 H2 TIP3W3042 6.111 4.185 33.352 0.00 0.00 WT1 +ATOM 9662 OH2 TIP3W3043 56.253 45.966 30.310 0.00 0.00 WT1 +ATOM 9663 H1 TIP3W3043 56.160 45.934 29.358 0.00 0.00 WT1 +ATOM 9664 H2 TIP3W3043 57.192 45.865 30.464 0.00 0.00 WT1 +ATOM 9665 OH2 TIP3W3044 33.499 44.267 55.697 0.00 0.00 WT1 +ATOM 9666 H1 TIP3W3044 34.372 44.011 55.398 0.00 0.00 WT1 +ATOM 9667 H2 TIP3W3044 32.914 43.610 55.321 0.00 0.00 WT1 +ATOM 9668 OH2 TIP3W3045 61.931 64.954 51.123 0.00 0.00 WT1 +ATOM 9669 H1 TIP3W3045 61.804 65.726 50.571 0.00 0.00 WT1 +ATOM 9670 H2 TIP3W3045 62.806 65.067 51.496 0.00 0.00 WT1 +ATOM 9671 OH2 TIP3W3046 29.651 54.724 39.648 0.00 0.00 WT1 +ATOM 9672 H1 TIP3W3046 29.634 54.983 38.727 0.00 0.00 WT1 +ATOM 9673 H2 TIP3W3046 30.474 55.080 39.982 0.00 0.00 WT1 +ATOM 9674 OH2 TIP3W3047 36.059 56.453 16.376 0.00 0.00 WT1 +ATOM 9675 H1 TIP3W3047 36.480 57.258 16.076 0.00 0.00 WT1 +ATOM 9676 H2 TIP3W3047 36.321 55.792 15.735 0.00 0.00 WT1 +ATOM 9677 OH2 TIP3W3048 53.423 54.386 60.531 0.00 0.00 WT1 +ATOM 9678 H1 TIP3W3048 52.826 54.900 61.074 0.00 0.00 WT1 +ATOM 9679 H2 TIP3W3048 54.192 54.945 60.425 0.00 0.00 WT1 +ATOM 9680 OH2 TIP3W3049 19.826 32.297 40.724 0.00 0.00 WT1 +ATOM 9681 H1 TIP3W3049 20.088 32.671 41.566 0.00 0.00 WT1 +ATOM 9682 H2 TIP3W3049 20.627 32.297 40.201 0.00 0.00 WT1 +ATOM 9683 OH2 TIP3W3050 20.193 7.401 7.739 0.00 0.00 WT1 +ATOM 9684 H1 TIP3W3050 19.626 7.601 6.995 0.00 0.00 WT1 +ATOM 9685 H2 TIP3W3050 20.961 6.983 7.351 0.00 0.00 WT1 +ATOM 9686 OH2 TIP3W3051 30.474 38.451 14.658 0.00 0.00 WT1 +ATOM 9687 H1 TIP3W3051 29.669 37.970 14.467 0.00 0.00 WT1 +ATOM 9688 H2 TIP3W3051 30.720 38.849 13.823 0.00 0.00 WT1 +ATOM 9689 OH2 TIP3W3052 11.547 63.819 29.405 0.00 0.00 WT1 +ATOM 9690 H1 TIP3W3052 11.330 63.925 30.332 0.00 0.00 WT1 +ATOM 9691 H2 TIP3W3052 10.699 63.790 28.962 0.00 0.00 WT1 +ATOM 9692 OH2 TIP3W3053 15.933 52.441 34.824 0.00 0.00 WT1 +ATOM 9693 H1 TIP3W3053 16.334 53.268 34.556 0.00 0.00 WT1 +ATOM 9694 H2 TIP3W3053 16.614 51.785 34.677 0.00 0.00 WT1 +ATOM 9695 OH2 TIP3W3054 37.724 63.039 43.763 0.00 0.00 WT1 +ATOM 9696 H1 TIP3W3054 38.088 62.576 43.008 0.00 0.00 WT1 +ATOM 9697 H2 TIP3W3054 38.475 63.188 44.337 0.00 0.00 WT1 +ATOM 9698 OH2 TIP3W3055 5.683 50.469 41.617 0.00 0.00 WT1 +ATOM 9699 H1 TIP3W3055 6.438 50.698 41.074 0.00 0.00 WT1 +ATOM 9700 H2 TIP3W3055 5.043 51.160 41.441 0.00 0.00 WT1 +ATOM 9701 OH2 TIP3W3056 55.056 43.889 8.143 0.00 0.00 WT1 +ATOM 9702 H1 TIP3W3056 54.122 44.091 8.078 0.00 0.00 WT1 +ATOM 9703 H2 TIP3W3056 55.405 44.558 8.731 0.00 0.00 WT1 +ATOM 9704 OH2 TIP3W3057 22.134 35.715 10.472 0.00 0.00 WT1 +ATOM 9705 H1 TIP3W3057 22.646 34.908 10.506 0.00 0.00 WT1 +ATOM 9706 H2 TIP3W3057 22.500 36.261 11.167 0.00 0.00 WT1 +ATOM 9707 OH2 TIP3W3059 11.847 43.681 17.658 0.00 0.00 WT1 +ATOM 9708 H1 TIP3W3059 12.076 44.359 18.294 0.00 0.00 WT1 +ATOM 9709 H2 TIP3W3059 11.773 42.880 18.177 0.00 0.00 WT1 +ATOM 9710 OH2 TIP3W3060 63.728 16.999 57.497 0.00 0.00 WT1 +ATOM 9711 H1 TIP3W3060 63.452 16.271 58.054 0.00 0.00 WT1 +ATOM 9712 H2 TIP3W3060 63.131 17.713 57.721 0.00 0.00 WT1 +ATOM 9713 OH2 TIP3W3061 5.907 1.880 34.864 0.00 0.00 WT1 +ATOM 9714 H1 TIP3W3061 6.311 1.224 34.297 0.00 0.00 WT1 +ATOM 9715 H2 TIP3W3061 5.832 2.660 34.314 0.00 0.00 WT1 +ATOM 9716 OH2 TIP3W3062 39.765 69.851 60.004 0.00 0.00 WT1 +ATOM 9717 H1 TIP3W3062 40.236 69.248 60.580 0.00 0.00 WT1 +ATOM 9718 H2 TIP3W3062 39.675 70.653 60.517 0.00 0.00 WT1 +ATOM 9719 OH2 TIP3W3063 9.962 67.074 30.975 0.00 0.00 WT1 +ATOM 9720 H1 TIP3W3063 9.741 67.560 30.181 0.00 0.00 WT1 +ATOM 9721 H2 TIP3W3063 9.282 67.318 31.603 0.00 0.00 WT1 +ATOM 9722 OH2 TIP3W3064 68.311 16.617 25.807 0.00 0.00 WT1 +ATOM 9723 H1 TIP3W3064 67.466 16.170 25.869 0.00 0.00 WT1 +ATOM 9724 H2 TIP3W3064 68.086 17.535 25.656 0.00 0.00 WT1 +ATOM 9725 OH2 TIP3W3065 16.333 43.681 23.011 0.00 0.00 WT1 +ATOM 9726 H1 TIP3W3065 16.430 44.477 23.534 0.00 0.00 WT1 +ATOM 9727 H2 TIP3W3065 16.523 43.958 22.115 0.00 0.00 WT1 +ATOM 9728 OH2 TIP3W3066 14.717 35.136 62.548 0.00 0.00 WT1 +ATOM 9729 H1 TIP3W3066 15.413 34.489 62.430 0.00 0.00 WT1 +ATOM 9730 H2 TIP3W3066 14.454 35.371 61.658 0.00 0.00 WT1 +ATOM 9731 OH2 TIP3W3067 14.744 62.432 45.925 0.00 0.00 WT1 +ATOM 9732 H1 TIP3W3067 13.882 62.019 45.878 0.00 0.00 WT1 +ATOM 9733 H2 TIP3W3067 15.361 61.723 45.745 0.00 0.00 WT1 +ATOM 9734 OH2 TIP3W3069 39.386 52.022 41.238 0.00 0.00 WT1 +ATOM 9735 H1 TIP3W3069 39.132 51.154 41.553 0.00 0.00 WT1 +ATOM 9736 H2 TIP3W3069 39.678 51.874 40.338 0.00 0.00 WT1 +ATOM 9737 OH2 TIP3W3070 15.993 26.079 18.909 0.00 0.00 WT1 +ATOM 9738 H1 TIP3W3070 15.825 25.944 17.977 0.00 0.00 WT1 +ATOM 9739 H2 TIP3W3070 15.204 26.511 19.235 0.00 0.00 WT1 +ATOM 9740 OH2 TIP3W3071 68.281 55.259 42.860 0.00 0.00 WT1 +ATOM 9741 H1 TIP3W3071 69.062 54.797 42.554 0.00 0.00 WT1 +ATOM 9742 H2 TIP3W3071 68.513 56.186 42.803 0.00 0.00 WT1 +ATOM 9743 OH2 TIP3W3072 4.173 69.773 41.700 0.00 0.00 WT1 +ATOM 9744 H1 TIP3W3072 4.467 69.522 40.824 0.00 0.00 WT1 +ATOM 9745 H2 TIP3W3072 3.502 69.127 41.922 0.00 0.00 WT1 +ATOM 9746 OH2 TIP3W3073 2.492 22.533 56.458 0.00 0.00 WT1 +ATOM 9747 H1 TIP3W3073 2.090 21.677 56.305 0.00 0.00 WT1 +ATOM 9748 H2 TIP3W3073 3.430 22.350 56.514 0.00 0.00 WT1 +ATOM 9749 OH2 TIP3W3074 26.270 23.938 37.538 0.00 0.00 WT1 +ATOM 9750 H1 TIP3W3074 26.069 23.726 36.627 0.00 0.00 WT1 +ATOM 9751 H2 TIP3W3074 26.611 23.121 37.905 0.00 0.00 WT1 +ATOM 9752 OH2 TIP3W3075 2.420 56.828 36.044 0.00 0.00 WT1 +ATOM 9753 H1 TIP3W3075 2.610 57.578 36.608 0.00 0.00 WT1 +ATOM 9754 H2 TIP3W3075 3.231 56.682 35.558 0.00 0.00 WT1 +ATOM 9755 OH2 TIP3W3076 47.638 7.286 4.406 0.00 0.00 WT1 +ATOM 9756 H1 TIP3W3076 48.218 7.945 4.025 0.00 0.00 WT1 +ATOM 9757 H2 TIP3W3076 47.860 6.476 3.948 0.00 0.00 WT1 +ATOM 9758 OH2 TIP3W3077 27.396 67.402 69.460 0.00 0.00 WT1 +ATOM 9759 H1 TIP3W3077 27.558 68.253 69.053 0.00 0.00 WT1 +ATOM 9760 H2 TIP3W3077 26.982 66.882 68.771 0.00 0.00 WT1 +ATOM 9761 OH2 TIP3W3078 67.629 4.925 68.144 0.00 0.00 WT1 +ATOM 9762 H1 TIP3W3078 67.696 5.879 68.194 0.00 0.00 WT1 +ATOM 9763 H2 TIP3W3078 67.475 4.648 69.047 0.00 0.00 WT1 +ATOM 9764 OH2 TIP3W3079 45.212 20.314 10.011 0.00 0.00 WT1 +ATOM 9765 H1 TIP3W3079 46.120 20.396 10.302 0.00 0.00 WT1 +ATOM 9766 H2 TIP3W3079 45.130 20.948 9.298 0.00 0.00 WT1 +ATOM 9767 OH2 TIP3W3080 57.877 9.931 28.577 0.00 0.00 WT1 +ATOM 9768 H1 TIP3W3080 58.558 9.672 29.198 0.00 0.00 WT1 +ATOM 9769 H2 TIP3W3080 58.037 10.862 28.420 0.00 0.00 WT1 +ATOM 9770 OH2 TIP3W3081 67.298 59.775 11.026 0.00 0.00 WT1 +ATOM 9771 H1 TIP3W3081 66.914 59.783 10.149 0.00 0.00 WT1 +ATOM 9772 H2 TIP3W3081 68.135 59.322 10.917 0.00 0.00 WT1 +ATOM 9773 OH2 TIP3W3082 63.775 51.109 56.529 0.00 0.00 WT1 +ATOM 9774 H1 TIP3W3082 63.561 51.779 57.179 0.00 0.00 WT1 +ATOM 9775 H2 TIP3W3082 63.098 51.201 55.859 0.00 0.00 WT1 +ATOM 9776 OH2 TIP3W3083 52.053 43.069 7.104 0.00 0.00 WT1 +ATOM 9777 H1 TIP3W3083 51.287 43.123 7.675 0.00 0.00 WT1 +ATOM 9778 H2 TIP3W3083 51.856 43.665 6.382 0.00 0.00 WT1 +ATOM 9779 OH2 TIP3W3084 10.999 6.775 20.131 0.00 0.00 WT1 +ATOM 9780 H1 TIP3W3084 11.071 6.226 19.350 0.00 0.00 WT1 +ATOM 9781 H2 TIP3W3084 10.358 7.445 19.895 0.00 0.00 WT1 +ATOM 9782 OH2 TIP3W3085 58.982 54.040 56.801 0.00 0.00 WT1 +ATOM 9783 H1 TIP3W3085 59.208 54.407 55.947 0.00 0.00 WT1 +ATOM 9784 H2 TIP3W3085 59.807 53.694 57.140 0.00 0.00 WT1 +ATOM 9785 OH2 TIP3W3086 34.571 23.260 4.948 0.00 0.00 WT1 +ATOM 9786 H1 TIP3W3086 34.938 22.376 4.983 0.00 0.00 WT1 +ATOM 9787 H2 TIP3W3086 34.450 23.506 5.865 0.00 0.00 WT1 +ATOM 9788 OH2 TIP3W3087 25.258 47.549 12.229 0.00 0.00 WT1 +ATOM 9789 H1 TIP3W3087 25.529 47.122 13.041 0.00 0.00 WT1 +ATOM 9790 H2 TIP3W3087 25.681 48.407 12.256 0.00 0.00 WT1 +ATOM 9791 OH2 TIP3W3088 23.094 4.281 2.402 0.00 0.00 WT1 +ATOM 9792 H1 TIP3W3088 23.051 4.887 3.142 0.00 0.00 WT1 +ATOM 9793 H2 TIP3W3088 23.573 4.762 1.727 0.00 0.00 WT1 +ATOM 9794 OH2 TIP3W3089 33.265 59.935 29.876 0.00 0.00 WT1 +ATOM 9795 H1 TIP3W3089 32.590 60.095 30.535 0.00 0.00 WT1 +ATOM 9796 H2 TIP3W3089 33.589 60.806 29.648 0.00 0.00 WT1 +ATOM 9797 OH2 TIP3W3090 55.047 65.545 33.571 0.00 0.00 WT1 +ATOM 9798 H1 TIP3W3090 55.493 65.080 34.279 0.00 0.00 WT1 +ATOM 9799 H2 TIP3W3090 54.184 65.135 33.521 0.00 0.00 WT1 +ATOM 9800 OH2 TIP3W3091 25.487 7.105 24.683 0.00 0.00 WT1 +ATOM 9801 H1 TIP3W3091 25.836 6.215 24.655 0.00 0.00 WT1 +ATOM 9802 H2 TIP3W3091 24.748 7.054 25.290 0.00 0.00 WT1 +ATOM 9803 OH2 TIP3W3092 29.246 49.214 48.907 0.00 0.00 WT1 +ATOM 9804 H1 TIP3W3092 29.981 48.697 48.576 0.00 0.00 WT1 +ATOM 9805 H2 TIP3W3092 29.652 49.997 49.279 0.00 0.00 WT1 +ATOM 9806 OH2 TIP3W3093 4.487 63.303 21.469 0.00 0.00 WT1 +ATOM 9807 H1 TIP3W3093 3.606 63.490 21.792 0.00 0.00 WT1 +ATOM 9808 H2 TIP3W3093 4.651 62.396 21.727 0.00 0.00 WT1 +ATOM 9809 OH2 TIP3W3094 45.272 44.664 1.716 0.00 0.00 WT1 +ATOM 9810 H1 TIP3W3094 45.446 45.574 1.958 0.00 0.00 WT1 +ATOM 9811 H2 TIP3W3094 44.442 44.456 2.146 0.00 0.00 WT1 +ATOM 9812 OH2 TIP3W3095 58.818 19.358 4.991 0.00 0.00 WT1 +ATOM 9813 H1 TIP3W3095 58.949 18.458 5.292 0.00 0.00 WT1 +ATOM 9814 H2 TIP3W3095 59.557 19.524 4.405 0.00 0.00 WT1 +ATOM 9815 OH2 TIP3W3096 25.663 23.029 12.370 0.00 0.00 WT1 +ATOM 9816 H1 TIP3W3096 25.954 23.124 13.277 0.00 0.00 WT1 +ATOM 9817 H2 TIP3W3096 26.162 23.689 11.888 0.00 0.00 WT1 +ATOM 9818 OH2 TIP3W3097 23.994 65.804 27.264 0.00 0.00 WT1 +ATOM 9819 H1 TIP3W3097 23.125 66.106 27.528 0.00 0.00 WT1 +ATOM 9820 H2 TIP3W3097 24.402 65.507 28.078 0.00 0.00 WT1 +ATOM 9821 OH2 TIP3W3098 29.968 68.645 49.378 0.00 0.00 WT1 +ATOM 9822 H1 TIP3W3098 29.248 68.233 48.900 0.00 0.00 WT1 +ATOM 9823 H2 TIP3W3098 29.539 69.243 49.990 0.00 0.00 WT1 +ATOM 9824 OH2 TIP3W3100 44.329 22.017 29.970 0.00 0.00 WT1 +ATOM 9825 H1 TIP3W3100 44.200 22.153 29.032 0.00 0.00 WT1 +ATOM 9826 H2 TIP3W3100 45.176 22.422 30.157 0.00 0.00 WT1 +ATOM 9827 OH2 TIP3W3102 59.432 35.794 60.152 0.00 0.00 WT1 +ATOM 9828 H1 TIP3W3102 59.133 35.395 59.335 0.00 0.00 WT1 +ATOM 9829 H2 TIP3W3102 58.894 36.580 60.246 0.00 0.00 WT1 +ATOM 9830 OH2 TIP3W3103 53.618 18.668 53.538 0.00 0.00 WT1 +ATOM 9831 H1 TIP3W3103 53.145 18.143 52.892 0.00 0.00 WT1 +ATOM 9832 H2 TIP3W3103 54.474 18.247 53.609 0.00 0.00 WT1 +ATOM 9833 OH2 TIP3W3104 16.748 48.948 37.017 0.00 0.00 WT1 +ATOM 9834 H1 TIP3W3104 16.836 48.459 37.835 0.00 0.00 WT1 +ATOM 9835 H2 TIP3W3104 17.634 49.258 36.826 0.00 0.00 WT1 +ATOM 9836 OH2 TIP3W3105 22.220 9.649 63.087 0.00 0.00 WT1 +ATOM 9837 H1 TIP3W3105 22.328 8.846 63.597 0.00 0.00 WT1 +ATOM 9838 H2 TIP3W3105 23.110 9.981 62.970 0.00 0.00 WT1 +ATOM 9839 OH2 TIP3W3106 69.344 62.286 23.535 0.00 0.00 WT1 +ATOM 9840 H1 TIP3W3106 70.230 62.468 23.222 0.00 0.00 WT1 +ATOM 9841 H2 TIP3W3106 69.204 62.919 24.240 0.00 0.00 WT1 +ATOM 9842 OH2 TIP3W3107 27.623 69.666 29.444 0.00 0.00 WT1 +ATOM 9843 H1 TIP3W3107 26.921 69.025 29.554 0.00 0.00 WT1 +ATOM 9844 H2 TIP3W3107 28.403 69.228 29.783 0.00 0.00 WT1 +ATOM 9845 OH2 TIP3W3108 40.490 30.701 53.326 0.00 0.00 WT1 +ATOM 9846 H1 TIP3W3108 39.800 30.796 53.983 0.00 0.00 WT1 +ATOM 9847 H2 TIP3W3108 40.623 29.756 53.252 0.00 0.00 WT1 +ATOM 9848 OH2 TIP3W3109 16.524 48.408 67.344 0.00 0.00 WT1 +ATOM 9849 H1 TIP3W3109 16.747 49.295 67.627 0.00 0.00 WT1 +ATOM 9850 H2 TIP3W3109 16.040 48.531 66.527 0.00 0.00 WT1 +ATOM 9851 OH2 TIP3W3110 34.827 27.075 40.653 0.00 0.00 WT1 +ATOM 9852 H1 TIP3W3110 35.069 27.732 41.306 0.00 0.00 WT1 +ATOM 9853 H2 TIP3W3110 33.994 26.723 40.965 0.00 0.00 WT1 +ATOM 9854 OH2 TIP3W3111 32.496 30.155 68.598 0.00 0.00 WT1 +ATOM 9855 H1 TIP3W3111 32.926 30.913 68.993 0.00 0.00 WT1 +ATOM 9856 H2 TIP3W3111 32.436 30.371 67.668 0.00 0.00 WT1 +ATOM 9857 OH2 TIP3W3112 46.950 52.546 68.453 0.00 0.00 WT1 +ATOM 9858 H1 TIP3W3112 47.377 53.273 68.002 0.00 0.00 WT1 +ATOM 9859 H2 TIP3W3112 47.465 52.423 69.251 0.00 0.00 WT1 +ATOM 9860 OH2 TIP3W3113 16.567 23.459 49.711 0.00 0.00 WT1 +ATOM 9861 H1 TIP3W3113 17.463 23.383 49.382 0.00 0.00 WT1 +ATOM 9862 H2 TIP3W3113 16.655 23.391 50.662 0.00 0.00 WT1 +ATOM 9863 OH2 TIP3W3114 70.738 45.390 44.584 0.00 0.00 WT1 +ATOM 9864 H1 TIP3W3114 71.461 45.976 44.809 0.00 0.00 WT1 +ATOM 9865 H2 TIP3W3114 70.259 45.853 43.897 0.00 0.00 WT1 +ATOM 9866 OH2 TIP3W3115 21.580 66.542 28.565 0.00 0.00 WT1 +ATOM 9867 H1 TIP3W3115 21.150 67.383 28.724 0.00 0.00 WT1 +ATOM 9868 H2 TIP3W3115 21.468 66.057 29.382 0.00 0.00 WT1 +ATOM 9869 OH2 TIP3W3116 3.625 38.942 47.578 0.00 0.00 WT1 +ATOM 9870 H1 TIP3W3116 3.643 39.307 48.462 0.00 0.00 WT1 +ATOM 9871 H2 TIP3W3116 3.304 38.047 47.694 0.00 0.00 WT1 +ATOM 9872 OH2 TIP3W3118 42.074 52.563 29.133 0.00 0.00 WT1 +ATOM 9873 H1 TIP3W3118 41.895 52.464 28.197 0.00 0.00 WT1 +ATOM 9874 H2 TIP3W3118 42.455 53.437 29.213 0.00 0.00 WT1 +ATOM 9875 OH2 TIP3W3119 57.681 10.801 31.858 0.00 0.00 WT1 +ATOM 9876 H1 TIP3W3119 57.319 11.657 31.628 0.00 0.00 WT1 +ATOM 9877 H2 TIP3W3119 57.531 10.722 32.800 0.00 0.00 WT1 +ATOM 9878 OH2 TIP3W3120 5.437 69.292 60.622 0.00 0.00 WT1 +ATOM 9879 H1 TIP3W3120 5.228 70.128 60.205 0.00 0.00 WT1 +ATOM 9880 H2 TIP3W3120 6.307 69.422 60.998 0.00 0.00 WT1 +ATOM 9881 OH2 TIP3W3121 46.446 7.716 48.369 0.00 0.00 WT1 +ATOM 9882 H1 TIP3W3121 47.104 7.636 47.679 0.00 0.00 WT1 +ATOM 9883 H2 TIP3W3121 45.891 6.943 48.263 0.00 0.00 WT1 +ATOM 9884 OH2 TIP3W3122 57.831 11.049 55.741 0.00 0.00 WT1 +ATOM 9885 H1 TIP3W3122 57.777 10.289 56.319 0.00 0.00 WT1 +ATOM 9886 H2 TIP3W3122 57.609 10.708 54.875 0.00 0.00 WT1 +ATOM 9887 OH2 TIP3W3123 48.421 5.008 2.730 0.00 0.00 WT1 +ATOM 9888 H1 TIP3W3123 48.194 4.790 1.826 0.00 0.00 WT1 +ATOM 9889 H2 TIP3W3123 49.049 4.335 2.989 0.00 0.00 WT1 +ATOM 9890 OH2 TIP3W3124 45.800 4.088 24.120 0.00 0.00 WT1 +ATOM 9891 H1 TIP3W3124 45.074 4.021 24.740 0.00 0.00 WT1 +ATOM 9892 H2 TIP3W3124 45.400 4.424 23.317 0.00 0.00 WT1 +ATOM 9893 OH2 TIP3W3126 41.343 59.889 9.984 0.00 0.00 WT1 +ATOM 9894 H1 TIP3W3126 41.366 59.269 10.713 0.00 0.00 WT1 +ATOM 9895 H2 TIP3W3126 40.553 59.657 9.496 0.00 0.00 WT1 +ATOM 9896 OH2 TIP3W3127 50.151 13.910 28.942 0.00 0.00 WT1 +ATOM 9897 H1 TIP3W3127 50.044 13.068 28.499 0.00 0.00 WT1 +ATOM 9898 H2 TIP3W3127 49.335 14.379 28.765 0.00 0.00 WT1 +ATOM 9899 OH2 TIP3W3128 21.154 68.623 31.871 0.00 0.00 WT1 +ATOM 9900 H1 TIP3W3128 21.493 68.668 30.977 0.00 0.00 WT1 +ATOM 9901 H2 TIP3W3128 20.571 67.863 31.869 0.00 0.00 WT1 +ATOM 9902 OH2 TIP3W3129 12.418 27.843 33.094 0.00 0.00 WT1 +ATOM 9903 H1 TIP3W3129 11.737 28.449 32.801 0.00 0.00 WT1 +ATOM 9904 H2 TIP3W3129 12.110 26.982 32.812 0.00 0.00 WT1 +ATOM 9905 OH2 TIP3W3130 61.458 69.764 59.363 0.00 0.00 WT1 +ATOM 9906 H1 TIP3W3130 62.247 70.206 59.676 0.00 0.00 WT1 +ATOM 9907 H2 TIP3W3130 61.731 68.857 59.221 0.00 0.00 WT1 +ATOM 9908 OH2 TIP3W3131 43.638 45.377 53.265 0.00 0.00 WT1 +ATOM 9909 H1 TIP3W3131 44.221 44.919 53.871 0.00 0.00 WT1 +ATOM 9910 H2 TIP3W3131 42.805 44.912 53.337 0.00 0.00 WT1 +ATOM 9911 OH2 TIP3W3132 23.223 26.235 23.981 0.00 0.00 WT1 +ATOM 9912 H1 TIP3W3132 22.477 25.698 23.714 0.00 0.00 WT1 +ATOM 9913 H2 TIP3W3132 23.270 26.125 24.931 0.00 0.00 WT1 +ATOM 9914 OH2 TIP3W3134 26.642 26.526 37.010 0.00 0.00 WT1 +ATOM 9915 H1 TIP3W3134 27.197 26.704 36.251 0.00 0.00 WT1 +ATOM 9916 H2 TIP3W3134 26.622 25.571 37.073 0.00 0.00 WT1 +ATOM 9917 OH2 TIP3W3135 28.972 28.638 28.148 0.00 0.00 WT1 +ATOM 9918 H1 TIP3W3135 29.070 27.787 28.574 0.00 0.00 WT1 +ATOM 9919 H2 TIP3W3135 28.030 28.726 28.000 0.00 0.00 WT1 +ATOM 9920 OH2 TIP3W3136 19.731 2.196 48.815 0.00 0.00 WT1 +ATOM 9921 H1 TIP3W3136 19.571 3.053 49.209 0.00 0.00 WT1 +ATOM 9922 H2 TIP3W3136 20.685 2.116 48.794 0.00 0.00 WT1 +ATOM 9923 OH2 TIP3W3137 9.421 38.261 28.595 0.00 0.00 WT1 +ATOM 9924 H1 TIP3W3137 9.812 39.081 28.294 0.00 0.00 WT1 +ATOM 9925 H2 TIP3W3137 9.375 38.352 29.547 0.00 0.00 WT1 +ATOM 9926 OH2 TIP3W3138 42.062 67.073 64.095 0.00 0.00 WT1 +ATOM 9927 H1 TIP3W3138 42.713 66.373 64.139 0.00 0.00 WT1 +ATOM 9928 H2 TIP3W3138 42.526 67.852 64.401 0.00 0.00 WT1 +ATOM 9929 OH2 TIP3W3139 68.570 26.032 1.727 0.00 0.00 WT1 +ATOM 9930 H1 TIP3W3139 68.498 25.823 0.795 0.00 0.00 WT1 +ATOM 9931 H2 TIP3W3139 68.292 26.945 1.790 0.00 0.00 WT1 +ATOM 9932 OH2 TIP3W3140 22.160 20.656 36.377 0.00 0.00 WT1 +ATOM 9933 H1 TIP3W3140 21.715 20.362 37.172 0.00 0.00 WT1 +ATOM 9934 H2 TIP3W3140 22.799 19.968 36.192 0.00 0.00 WT1 +ATOM 9935 OH2 TIP3W3142 4.597 24.412 38.730 0.00 0.00 WT1 +ATOM 9936 H1 TIP3W3142 4.502 25.139 38.115 0.00 0.00 WT1 +ATOM 9937 H2 TIP3W3142 3.700 24.131 38.910 0.00 0.00 WT1 +ATOM 9938 OH2 TIP3W3143 45.109 56.304 38.430 0.00 0.00 WT1 +ATOM 9939 H1 TIP3W3143 44.404 55.657 38.444 0.00 0.00 WT1 +ATOM 9940 H2 TIP3W3143 44.660 57.148 38.384 0.00 0.00 WT1 +ATOM 9941 OH2 TIP3W3144 64.304 39.339 49.519 0.00 0.00 WT1 +ATOM 9942 H1 TIP3W3144 64.413 40.283 49.634 0.00 0.00 WT1 +ATOM 9943 H2 TIP3W3144 64.718 38.954 50.292 0.00 0.00 WT1 +ATOM 9944 OH2 TIP3W3145 15.882 27.544 58.340 0.00 0.00 WT1 +ATOM 9945 H1 TIP3W3145 15.482 28.384 58.117 0.00 0.00 WT1 +ATOM 9946 H2 TIP3W3145 15.754 27.003 57.561 0.00 0.00 WT1 +ATOM 9947 OH2 TIP3W3146 44.229 64.298 26.712 0.00 0.00 WT1 +ATOM 9948 H1 TIP3W3146 43.827 63.460 26.485 0.00 0.00 WT1 +ATOM 9949 H2 TIP3W3146 44.998 64.357 26.144 0.00 0.00 WT1 +ATOM 9950 OH2 TIP3W3147 69.869 13.615 10.342 0.00 0.00 WT1 +ATOM 9951 H1 TIP3W3147 69.641 14.392 9.832 0.00 0.00 WT1 +ATOM 9952 H2 TIP3W3147 70.038 13.946 11.224 0.00 0.00 WT1 +ATOM 9953 OH2 TIP3W3148 19.661 15.543 2.779 0.00 0.00 WT1 +ATOM 9954 H1 TIP3W3148 19.598 14.595 2.659 0.00 0.00 WT1 +ATOM 9955 H2 TIP3W3148 20.466 15.790 2.324 0.00 0.00 WT1 +ATOM 9956 OH2 TIP3W3149 49.546 55.976 0.380 0.00 0.00 WT1 +ATOM 9957 H1 TIP3W3149 49.518 55.181 0.912 0.00 0.00 WT1 +ATOM 9958 H2 TIP3W3149 48.691 56.385 0.513 0.00 0.00 WT1 +ATOM 9959 OH2 TIP3W3150 38.793 36.892 5.343 0.00 0.00 WT1 +ATOM 9960 H1 TIP3W3150 38.254 36.898 4.552 0.00 0.00 WT1 +ATOM 9961 H2 TIP3W3150 38.190 36.643 6.043 0.00 0.00 WT1 +ATOM 9962 OH2 TIP3W3152 57.336 53.576 11.438 0.00 0.00 WT1 +ATOM 9963 H1 TIP3W3152 56.539 53.770 11.932 0.00 0.00 WT1 +ATOM 9964 H2 TIP3W3152 58.046 53.707 12.066 0.00 0.00 WT1 +ATOM 9965 OH2 TIP3W3153 54.160 25.223 2.628 0.00 0.00 WT1 +ATOM 9966 H1 TIP3W3153 54.779 24.597 3.003 0.00 0.00 WT1 +ATOM 9967 H2 TIP3W3153 53.307 24.944 2.960 0.00 0.00 WT1 +ATOM 9968 OH2 TIP3W3154 40.185 45.793 63.516 0.00 0.00 WT1 +ATOM 9969 H1 TIP3W3154 40.838 45.510 62.875 0.00 0.00 WT1 +ATOM 9970 H2 TIP3W3154 40.346 45.242 64.282 0.00 0.00 WT1 +ATOM 9971 OH2 TIP3W3155 16.492 30.829 38.705 0.00 0.00 WT1 +ATOM 9972 H1 TIP3W3155 15.672 30.541 39.107 0.00 0.00 WT1 +ATOM 9973 H2 TIP3W3155 16.842 30.043 38.285 0.00 0.00 WT1 +ATOM 9974 OH2 TIP3W3156 19.993 10.318 18.354 0.00 0.00 WT1 +ATOM 9975 H1 TIP3W3156 20.098 10.714 19.219 0.00 0.00 WT1 +ATOM 9976 H2 TIP3W3156 19.877 11.062 17.762 0.00 0.00 WT1 +ATOM 9977 OH2 TIP3W3157 4.461 25.148 12.786 0.00 0.00 WT1 +ATOM 9978 H1 TIP3W3157 4.783 24.249 12.716 0.00 0.00 WT1 +ATOM 9979 H2 TIP3W3157 3.618 25.137 12.333 0.00 0.00 WT1 +ATOM 9980 OH2 TIP3W3158 14.966 29.164 25.168 0.00 0.00 WT1 +ATOM 9981 H1 TIP3W3158 14.792 28.742 26.009 0.00 0.00 WT1 +ATOM 9982 H2 TIP3W3158 14.140 29.097 24.690 0.00 0.00 WT1 +ATOM 9983 OH2 TIP3W3159 21.810 47.742 22.853 0.00 0.00 WT1 +ATOM 9984 H1 TIP3W3159 22.655 47.346 22.642 0.00 0.00 WT1 +ATOM 9985 H2 TIP3W3159 21.392 47.115 23.443 0.00 0.00 WT1 +ATOM 9986 OH2 TIP3W3160 54.008 36.151 2.796 0.00 0.00 WT1 +ATOM 9987 H1 TIP3W3160 53.643 35.454 3.342 0.00 0.00 WT1 +ATOM 9988 H2 TIP3W3160 53.913 36.944 3.323 0.00 0.00 WT1 +ATOM 9989 OH2 TIP3W3161 6.607 32.183 18.844 0.00 0.00 WT1 +ATOM 9990 H1 TIP3W3161 6.821 33.073 18.564 0.00 0.00 WT1 +ATOM 9991 H2 TIP3W3161 7.398 31.677 18.659 0.00 0.00 WT1 +ATOM 9992 OH2 TIP3W3163 38.636 38.332 61.933 0.00 0.00 WT1 +ATOM 9993 H1 TIP3W3163 37.709 38.498 62.106 0.00 0.00 WT1 +ATOM 9994 H2 TIP3W3163 38.991 38.056 62.778 0.00 0.00 WT1 +ATOM 9995 OH2 TIP3W3164 12.035 67.577 56.873 0.00 0.00 WT1 +ATOM 9996 H1 TIP3W3164 12.619 67.766 57.607 0.00 0.00 WT1 +ATOM 9997 H2 TIP3W3164 11.494 68.362 56.788 0.00 0.00 WT1 +ATOM 9998 OH2 TIP3W3165 17.576 10.190 30.884 0.00 0.00 WT1 +ATOM 9999 H1 TIP3W3165 16.845 10.554 30.384 0.00 0.00 WT1 +ATOM 10000 H2 TIP3W3165 17.163 9.617 31.531 0.00 0.00 WT1 +ATOM 10001 OH2 TIP3W3166 46.293 48.890 32.479 0.00 0.00 WT1 +ATOM 10002 H1 TIP3W3166 47.122 49.363 32.398 0.00 0.00 WT1 +ATOM 10003 H2 TIP3W3166 45.869 49.000 31.628 0.00 0.00 WT1 +ATOM 10004 OH2 TIP3W3167 9.273 1.823 55.252 0.00 0.00 WT1 +ATOM 10005 H1 TIP3W3167 9.598 2.691 55.493 0.00 0.00 WT1 +ATOM 10006 H2 TIP3W3167 8.341 1.847 55.471 0.00 0.00 WT1 +ATOM 10007 OH2 TIP3W3168 8.481 66.100 19.755 0.00 0.00 WT1 +ATOM 10008 H1 TIP3W3168 7.800 66.397 19.151 0.00 0.00 WT1 +ATOM 10009 H2 TIP3W3168 8.251 66.504 20.592 0.00 0.00 WT1 +ATOM 10010 OH2 TIP3W3169 22.032 26.891 3.790 0.00 0.00 WT1 +ATOM 10011 H1 TIP3W3169 22.014 27.690 4.316 0.00 0.00 WT1 +ATOM 10012 H2 TIP3W3169 21.296 26.373 4.116 0.00 0.00 WT1 +ATOM 10013 OH2 TIP3W3170 23.755 28.162 31.068 0.00 0.00 WT1 +ATOM 10014 H1 TIP3W3170 22.812 28.322 31.108 0.00 0.00 WT1 +ATOM 10015 H2 TIP3W3170 24.090 28.490 31.903 0.00 0.00 WT1 +ATOM 10016 OH2 TIP3W3171 37.442 25.243 56.505 0.00 0.00 WT1 +ATOM 10017 H1 TIP3W3171 37.047 24.828 55.738 0.00 0.00 WT1 +ATOM 10018 H2 TIP3W3171 38.016 24.571 56.872 0.00 0.00 WT1 +ATOM 10019 OH2 TIP3W3172 56.859 60.101 39.048 0.00 0.00 WT1 +ATOM 10020 H1 TIP3W3172 57.450 60.190 38.300 0.00 0.00 WT1 +ATOM 10021 H2 TIP3W3172 56.683 59.162 39.103 0.00 0.00 WT1 +ATOM 10022 OH2 TIP3W3173 69.143 26.052 69.008 0.00 0.00 WT1 +ATOM 10023 H1 TIP3W3173 69.297 25.786 68.101 0.00 0.00 WT1 +ATOM 10024 H2 TIP3W3173 68.459 26.719 68.950 0.00 0.00 WT1 +ATOM 10025 OH2 TIP3W3174 15.921 47.431 21.764 0.00 0.00 WT1 +ATOM 10026 H1 TIP3W3174 16.558 48.052 22.117 0.00 0.00 WT1 +ATOM 10027 H2 TIP3W3174 16.451 46.701 21.443 0.00 0.00 WT1 +ATOM 10028 OH2 TIP3W3175 45.462 44.930 20.968 0.00 0.00 WT1 +ATOM 10029 H1 TIP3W3175 45.767 45.318 21.788 0.00 0.00 WT1 +ATOM 10030 H2 TIP3W3175 44.509 45.016 21.001 0.00 0.00 WT1 +ATOM 10031 OH2 TIP3W3176 26.453 19.261 32.829 0.00 0.00 WT1 +ATOM 10032 H1 TIP3W3176 27.087 18.623 33.156 0.00 0.00 WT1 +ATOM 10033 H2 TIP3W3176 26.928 19.747 32.154 0.00 0.00 WT1 +ATOM 10034 OH2 TIP3W3177 18.400 8.565 10.983 0.00 0.00 WT1 +ATOM 10035 H1 TIP3W3177 18.242 7.663 10.705 0.00 0.00 WT1 +ATOM 10036 H2 TIP3W3177 19.351 8.664 10.948 0.00 0.00 WT1 +ATOM 10037 OH2 TIP3W3178 31.694 50.980 10.874 0.00 0.00 WT1 +ATOM 10038 H1 TIP3W3178 31.098 51.711 11.042 0.00 0.00 WT1 +ATOM 10039 H2 TIP3W3178 32.228 51.271 10.135 0.00 0.00 WT1 +ATOM 10040 OH2 TIP3W3179 65.672 41.404 44.630 0.00 0.00 WT1 +ATOM 10041 H1 TIP3W3179 65.737 42.334 44.850 0.00 0.00 WT1 +ATOM 10042 H2 TIP3W3179 65.394 40.984 45.443 0.00 0.00 WT1 +ATOM 10043 OH2 TIP3W3180 34.459 29.231 27.273 0.00 0.00 WT1 +ATOM 10044 H1 TIP3W3180 33.990 29.833 27.850 0.00 0.00 WT1 +ATOM 10045 H2 TIP3W3180 34.636 28.465 27.818 0.00 0.00 WT1 +ATOM 10046 OH2 TIP3W3181 19.599 57.164 34.011 0.00 0.00 WT1 +ATOM 10047 H1 TIP3W3181 19.440 58.094 33.853 0.00 0.00 WT1 +ATOM 10048 H2 TIP3W3181 18.743 56.813 34.261 0.00 0.00 WT1 +ATOM 10049 OH2 TIP3W3182 30.168 38.747 48.627 0.00 0.00 WT1 +ATOM 10050 H1 TIP3W3182 29.387 38.200 48.539 0.00 0.00 WT1 +ATOM 10051 H2 TIP3W3182 30.459 38.606 49.528 0.00 0.00 WT1 +ATOM 10052 OH2 TIP3W3183 46.219 48.750 52.135 0.00 0.00 WT1 +ATOM 10053 H1 TIP3W3183 46.745 47.951 52.110 0.00 0.00 WT1 +ATOM 10054 H2 TIP3W3183 46.694 49.367 51.577 0.00 0.00 WT1 +ATOM 10055 OH2 TIP3W3184 23.545 2.427 42.745 0.00 0.00 WT1 +ATOM 10056 H1 TIP3W3184 22.994 1.745 42.361 0.00 0.00 WT1 +ATOM 10057 H2 TIP3W3184 23.645 3.075 42.049 0.00 0.00 WT1 +ATOM 10058 OH2 TIP3W3185 61.488 50.457 38.655 0.00 0.00 WT1 +ATOM 10059 H1 TIP3W3185 61.026 50.316 39.481 0.00 0.00 WT1 +ATOM 10060 H2 TIP3W3185 61.622 51.404 38.614 0.00 0.00 WT1 +ATOM 10061 OH2 TIP3W3186 18.591 13.478 18.633 0.00 0.00 WT1 +ATOM 10062 H1 TIP3W3186 18.404 14.321 19.046 0.00 0.00 WT1 +ATOM 10063 H2 TIP3W3186 19.367 13.640 18.098 0.00 0.00 WT1 +ATOM 10064 OH2 TIP3W3188 43.536 70.253 25.516 0.00 0.00 WT1 +ATOM 10065 H1 TIP3W3188 43.268 69.870 24.681 0.00 0.00 WT1 +ATOM 10066 H2 TIP3W3188 42.946 70.997 25.640 0.00 0.00 WT1 +ATOM 10067 OH2 TIP3W3189 45.379 20.097 24.339 0.00 0.00 WT1 +ATOM 10068 H1 TIP3W3189 45.912 20.217 23.553 0.00 0.00 WT1 +ATOM 10069 H2 TIP3W3189 45.740 20.719 24.971 0.00 0.00 WT1 +ATOM 10070 OH2 TIP3W3190 37.630 26.236 3.651 0.00 0.00 WT1 +ATOM 10071 H1 TIP3W3190 37.527 26.545 4.551 0.00 0.00 WT1 +ATOM 10072 H2 TIP3W3190 38.041 26.968 3.192 0.00 0.00 WT1 +ATOM 10073 OH2 TIP3W3191 5.524 32.707 25.566 0.00 0.00 WT1 +ATOM 10074 H1 TIP3W3191 5.424 31.991 24.938 0.00 0.00 WT1 +ATOM 10075 H2 TIP3W3191 4.791 32.600 26.171 0.00 0.00 WT1 +ATOM 10076 OH2 TIP3W3192 17.381 24.488 25.367 0.00 0.00 WT1 +ATOM 10077 H1 TIP3W3192 18.029 24.372 24.672 0.00 0.00 WT1 +ATOM 10078 H2 TIP3W3192 17.255 25.435 25.423 0.00 0.00 WT1 +ATOM 10079 OH2 TIP3W3193 37.844 51.074 58.984 0.00 0.00 WT1 +ATOM 10080 H1 TIP3W3193 37.619 50.162 59.168 0.00 0.00 WT1 +ATOM 10081 H2 TIP3W3193 37.199 51.585 59.474 0.00 0.00 WT1 +ATOM 10082 OH2 TIP3W3194 58.082 54.430 45.618 0.00 0.00 WT1 +ATOM 10083 H1 TIP3W3194 57.803 53.531 45.792 0.00 0.00 WT1 +ATOM 10084 H2 TIP3W3194 57.279 54.885 45.365 0.00 0.00 WT1 +ATOM 10085 OH2 TIP3W3195 17.670 45.215 57.884 0.00 0.00 WT1 +ATOM 10086 H1 TIP3W3195 18.456 44.766 58.195 0.00 0.00 WT1 +ATOM 10087 H2 TIP3W3195 17.833 46.140 58.067 0.00 0.00 WT1 +ATOM 10088 OH2 TIP3W3196 32.370 62.633 9.666 0.00 0.00 WT1 +ATOM 10089 H1 TIP3W3196 31.942 63.480 9.541 0.00 0.00 WT1 +ATOM 10090 H2 TIP3W3196 31.738 62.116 10.167 0.00 0.00 WT1 +ATOM 10091 OH2 TIP3W3197 70.619 61.328 10.197 0.00 0.00 WT1 +ATOM 10092 H1 TIP3W3197 70.098 60.821 9.574 0.00 0.00 WT1 +ATOM 10093 H2 TIP3W3197 71.211 61.844 9.650 0.00 0.00 WT1 +ATOM 10094 OH2 TIP3W3198 25.975 67.555 29.189 0.00 0.00 WT1 +ATOM 10095 H1 TIP3W3198 25.863 67.363 30.120 0.00 0.00 WT1 +ATOM 10096 H2 TIP3W3198 26.373 66.763 28.827 0.00 0.00 WT1 +ATOM 10097 OH2 TIP3W3200 28.542 64.185 16.365 0.00 0.00 WT1 +ATOM 10098 H1 TIP3W3200 27.773 63.616 16.334 0.00 0.00 WT1 +ATOM 10099 H2 TIP3W3200 29.261 63.604 16.614 0.00 0.00 WT1 +ATOM 10100 OH2 TIP3W3201 31.634 55.880 55.310 0.00 0.00 WT1 +ATOM 10101 H1 TIP3W3201 30.698 56.064 55.391 0.00 0.00 WT1 +ATOM 10102 H2 TIP3W3201 31.829 55.301 56.047 0.00 0.00 WT1 +ATOM 10103 OH2 TIP3W3202 12.270 39.754 46.185 0.00 0.00 WT1 +ATOM 10104 H1 TIP3W3202 11.418 39.776 46.621 0.00 0.00 WT1 +ATOM 10105 H2 TIP3W3202 12.512 40.674 46.083 0.00 0.00 WT1 +ATOM 10106 OH2 TIP3W3203 24.001 19.458 50.056 0.00 0.00 WT1 +ATOM 10107 H1 TIP3W3203 24.553 20.094 49.601 0.00 0.00 WT1 +ATOM 10108 H2 TIP3W3203 24.561 19.103 50.745 0.00 0.00 WT1 +ATOM 10109 OH2 TIP3W3204 11.649 43.447 3.171 0.00 0.00 WT1 +ATOM 10110 H1 TIP3W3204 10.854 43.150 2.729 0.00 0.00 WT1 +ATOM 10111 H2 TIP3W3204 11.549 43.146 4.074 0.00 0.00 WT1 +ATOM 10112 OH2 TIP3W3205 23.064 52.111 36.750 0.00 0.00 WT1 +ATOM 10113 H1 TIP3W3205 23.876 52.303 36.281 0.00 0.00 WT1 +ATOM 10114 H2 TIP3W3205 22.383 52.552 36.242 0.00 0.00 WT1 +ATOM 10115 OH2 TIP3W3206 27.309 59.931 48.383 0.00 0.00 WT1 +ATOM 10116 H1 TIP3W3206 26.832 59.754 47.572 0.00 0.00 WT1 +ATOM 10117 H2 TIP3W3206 28.036 59.308 48.374 0.00 0.00 WT1 +ATOM 10118 OH2 TIP3W3207 48.930 4.486 19.038 0.00 0.00 WT1 +ATOM 10119 H1 TIP3W3207 48.145 4.235 18.550 0.00 0.00 WT1 +ATOM 10120 H2 TIP3W3207 49.600 4.611 18.366 0.00 0.00 WT1 +ATOM 10121 OH2 TIP3W3208 43.127 49.924 9.607 0.00 0.00 WT1 +ATOM 10122 H1 TIP3W3208 44.049 49.677 9.545 0.00 0.00 WT1 +ATOM 10123 H2 TIP3W3208 43.124 50.706 10.159 0.00 0.00 WT1 +ATOM 10124 OH2 TIP3W3209 1.564 54.623 51.305 0.00 0.00 WT1 +ATOM 10125 H1 TIP3W3209 0.733 54.155 51.387 0.00 0.00 WT1 +ATOM 10126 H2 TIP3W3209 1.314 55.544 51.225 0.00 0.00 WT1 +ATOM 10127 OH2 TIP3W3210 28.450 31.726 53.914 0.00 0.00 WT1 +ATOM 10128 H1 TIP3W3210 29.109 31.633 54.602 0.00 0.00 WT1 +ATOM 10129 H2 TIP3W3210 27.762 31.105 54.154 0.00 0.00 WT1 +ATOM 10130 OH2 TIP3W3211 53.409 34.842 17.520 0.00 0.00 WT1 +ATOM 10131 H1 TIP3W3211 53.506 35.477 16.811 0.00 0.00 WT1 +ATOM 10132 H2 TIP3W3211 53.343 33.996 17.078 0.00 0.00 WT1 +ATOM 10133 OH2 TIP3W3212 64.373 4.083 62.861 0.00 0.00 WT1 +ATOM 10134 H1 TIP3W3212 65.096 4.095 63.487 0.00 0.00 WT1 +ATOM 10135 H2 TIP3W3212 64.077 4.992 62.818 0.00 0.00 WT1 +ATOM 10136 OH2 TIP3W3213 62.954 32.662 51.333 0.00 0.00 WT1 +ATOM 10137 H1 TIP3W3213 62.247 33.022 51.867 0.00 0.00 WT1 +ATOM 10138 H2 TIP3W3213 63.753 33.028 51.713 0.00 0.00 WT1 +ATOM 10139 OH2 TIP3W3214 37.843 61.798 33.332 0.00 0.00 WT1 +ATOM 10140 H1 TIP3W3214 37.892 61.475 32.433 0.00 0.00 WT1 +ATOM 10141 H2 TIP3W3214 38.729 62.106 33.524 0.00 0.00 WT1 +ATOM 10142 OH2 TIP3W3215 33.522 55.244 39.020 0.00 0.00 WT1 +ATOM 10143 H1 TIP3W3215 33.135 54.479 39.447 0.00 0.00 WT1 +ATOM 10144 H2 TIP3W3215 34.409 54.968 38.791 0.00 0.00 WT1 +ATOM 10145 OH2 TIP3W3216 46.440 53.038 18.119 0.00 0.00 WT1 +ATOM 10146 H1 TIP3W3216 47.282 53.345 17.783 0.00 0.00 WT1 +ATOM 10147 H2 TIP3W3216 46.278 52.219 17.651 0.00 0.00 WT1 +ATOM 10148 OH2 TIP3W3217 8.328 1.630 42.604 0.00 0.00 WT1 +ATOM 10149 H1 TIP3W3217 9.263 1.789 42.734 0.00 0.00 WT1 +ATOM 10150 H2 TIP3W3217 7.906 2.047 43.355 0.00 0.00 WT1 +ATOM 10151 OH2 TIP3W3218 56.343 48.837 42.912 0.00 0.00 WT1 +ATOM 10152 H1 TIP3W3218 57.170 48.657 43.361 0.00 0.00 WT1 +ATOM 10153 H2 TIP3W3218 56.472 48.496 42.027 0.00 0.00 WT1 +ATOM 10154 OH2 TIP3W3219 49.994 13.662 55.851 0.00 0.00 WT1 +ATOM 10155 H1 TIP3W3219 49.793 13.554 54.922 0.00 0.00 WT1 +ATOM 10156 H2 TIP3W3219 49.375 13.086 56.300 0.00 0.00 WT1 +ATOM 10157 OH2 TIP3W3220 48.707 32.619 64.397 0.00 0.00 WT1 +ATOM 10158 H1 TIP3W3220 48.346 32.928 65.227 0.00 0.00 WT1 +ATOM 10159 H2 TIP3W3220 49.387 33.257 64.178 0.00 0.00 WT1 +ATOM 10160 OH2 TIP3W3221 63.811 65.244 21.480 0.00 0.00 WT1 +ATOM 10161 H1 TIP3W3221 63.116 65.294 20.824 0.00 0.00 WT1 +ATOM 10162 H2 TIP3W3221 64.029 64.313 21.529 0.00 0.00 WT1 +ATOM 10163 OH2 TIP3W3222 48.738 62.822 15.364 0.00 0.00 WT1 +ATOM 10164 H1 TIP3W3222 49.501 63.046 15.896 0.00 0.00 WT1 +ATOM 10165 H2 TIP3W3222 49.052 62.143 14.767 0.00 0.00 WT1 +ATOM 10166 OH2 TIP3W3223 60.720 37.531 11.428 0.00 0.00 WT1 +ATOM 10167 H1 TIP3W3223 60.146 36.766 11.465 0.00 0.00 WT1 +ATOM 10168 H2 TIP3W3223 61.492 37.230 10.950 0.00 0.00 WT1 +ATOM 10169 OH2 TIP3W3224 20.748 8.944 49.700 0.00 0.00 WT1 +ATOM 10170 H1 TIP3W3224 21.211 9.505 50.322 0.00 0.00 WT1 +ATOM 10171 H2 TIP3W3224 19.836 9.229 49.752 0.00 0.00 WT1 +ATOM 10172 OH2 TIP3W3225 41.451 61.893 13.913 0.00 0.00 WT1 +ATOM 10173 H1 TIP3W3225 41.443 62.163 12.995 0.00 0.00 WT1 +ATOM 10174 H2 TIP3W3225 41.152 62.665 14.392 0.00 0.00 WT1 +ATOM 10175 OH2 TIP3W3226 50.667 61.490 9.426 0.00 0.00 WT1 +ATOM 10176 H1 TIP3W3226 50.851 62.326 8.998 0.00 0.00 WT1 +ATOM 10177 H2 TIP3W3226 51.201 60.854 8.950 0.00 0.00 WT1 +ATOM 10178 OH2 TIP3W3227 39.279 44.686 42.379 0.00 0.00 WT1 +ATOM 10179 H1 TIP3W3227 40.059 44.423 41.891 0.00 0.00 WT1 +ATOM 10180 H2 TIP3W3227 39.167 44.001 43.038 0.00 0.00 WT1 +ATOM 10181 OH2 TIP3W3228 17.497 36.224 70.188 0.00 0.00 WT1 +ATOM 10182 H1 TIP3W3228 17.936 36.651 69.453 0.00 0.00 WT1 +ATOM 10183 H2 TIP3W3228 17.347 36.927 70.820 0.00 0.00 WT1 +ATOM 10184 OH2 TIP3W3229 6.800 58.727 1.235 0.00 0.00 WT1 +ATOM 10185 H1 TIP3W3229 7.722 58.979 1.185 0.00 0.00 WT1 +ATOM 10186 H2 TIP3W3229 6.781 57.822 0.924 0.00 0.00 WT1 +ATOM 10187 OH2 TIP3W3230 43.269 25.804 62.610 0.00 0.00 WT1 +ATOM 10188 H1 TIP3W3230 42.512 26.340 62.373 0.00 0.00 WT1 +ATOM 10189 H2 TIP3W3230 42.901 24.943 62.807 0.00 0.00 WT1 +ATOM 10190 OH2 TIP3W3231 68.443 40.566 46.872 0.00 0.00 WT1 +ATOM 10191 H1 TIP3W3231 67.909 39.777 46.784 0.00 0.00 WT1 +ATOM 10192 H2 TIP3W3231 68.291 41.050 46.060 0.00 0.00 WT1 +ATOM 10193 OH2 TIP3W3232 7.076 32.314 38.185 0.00 0.00 WT1 +ATOM 10194 H1 TIP3W3232 6.254 31.831 38.097 0.00 0.00 WT1 +ATOM 10195 H2 TIP3W3232 7.095 32.896 37.425 0.00 0.00 WT1 +ATOM 10196 OH2 TIP3W3233 42.800 32.554 10.561 0.00 0.00 WT1 +ATOM 10197 H1 TIP3W3233 42.928 33.492 10.424 0.00 0.00 WT1 +ATOM 10198 H2 TIP3W3233 42.577 32.213 9.694 0.00 0.00 WT1 +ATOM 10199 OH2 TIP3W3234 59.735 14.733 8.513 0.00 0.00 WT1 +ATOM 10200 H1 TIP3W3234 60.570 14.300 8.332 0.00 0.00 WT1 +ATOM 10201 H2 TIP3W3234 59.092 14.234 8.010 0.00 0.00 WT1 +ATOM 10202 OH2 TIP3W3235 46.660 22.958 56.166 0.00 0.00 WT1 +ATOM 10203 H1 TIP3W3235 47.196 23.706 55.902 0.00 0.00 WT1 +ATOM 10204 H2 TIP3W3235 46.224 23.246 56.968 0.00 0.00 WT1 +ATOM 10205 OH2 TIP3W3236 23.884 33.378 28.899 0.00 0.00 WT1 +ATOM 10206 H1 TIP3W3236 23.381 33.930 29.497 0.00 0.00 WT1 +ATOM 10207 H2 TIP3W3236 23.837 33.830 28.057 0.00 0.00 WT1 +ATOM 10208 OH2 TIP3W3237 10.067 68.057 2.666 0.00 0.00 WT1 +ATOM 10209 H1 TIP3W3237 9.852 67.465 1.945 0.00 0.00 WT1 +ATOM 10210 H2 TIP3W3237 10.279 68.888 2.240 0.00 0.00 WT1 +ATOM 10211 OH2 TIP3W3238 3.079 51.592 24.664 0.00 0.00 WT1 +ATOM 10212 H1 TIP3W3238 2.793 52.279 25.266 0.00 0.00 WT1 +ATOM 10213 H2 TIP3W3238 2.270 51.160 24.390 0.00 0.00 WT1 +ATOM 10214 OH2 TIP3W3239 10.013 11.796 45.459 0.00 0.00 WT1 +ATOM 10215 H1 TIP3W3239 9.434 11.039 45.368 0.00 0.00 WT1 +ATOM 10216 H2 TIP3W3239 10.135 12.113 44.564 0.00 0.00 WT1 +ATOM 10217 OH2 TIP3W3240 3.802 1.324 9.107 0.00 0.00 WT1 +ATOM 10218 H1 TIP3W3240 4.291 2.027 9.534 0.00 0.00 WT1 +ATOM 10219 H2 TIP3W3240 2.971 1.727 8.856 0.00 0.00 WT1 +ATOM 10220 OH2 TIP3W3241 21.881 51.567 25.480 0.00 0.00 WT1 +ATOM 10221 H1 TIP3W3241 22.066 52.506 25.494 0.00 0.00 WT1 +ATOM 10222 H2 TIP3W3241 22.297 51.252 24.677 0.00 0.00 WT1 +ATOM 10223 OH2 TIP3W3242 9.094 9.363 13.474 0.00 0.00 WT1 +ATOM 10224 H1 TIP3W3242 8.621 10.169 13.268 0.00 0.00 WT1 +ATOM 10225 H2 TIP3W3242 9.020 9.277 14.424 0.00 0.00 WT1 +ATOM 10226 OH2 TIP3W3243 53.748 40.969 6.820 0.00 0.00 WT1 +ATOM 10227 H1 TIP3W3243 54.427 41.353 6.266 0.00 0.00 WT1 +ATOM 10228 H2 TIP3W3243 52.965 41.487 6.635 0.00 0.00 WT1 +ATOM 10229 OH2 TIP3W3244 3.749 65.793 12.808 0.00 0.00 WT1 +ATOM 10230 H1 TIP3W3244 3.800 66.121 13.705 0.00 0.00 WT1 +ATOM 10231 H2 TIP3W3244 4.582 66.047 12.411 0.00 0.00 WT1 +ATOM 10232 OH2 TIP3W3245 10.584 39.373 50.910 0.00 0.00 WT1 +ATOM 10233 H1 TIP3W3245 10.930 38.553 51.265 0.00 0.00 WT1 +ATOM 10234 H2 TIP3W3245 9.643 39.331 51.084 0.00 0.00 WT1 +ATOM 10235 OH2 TIP3W3246 61.215 21.198 47.572 0.00 0.00 WT1 +ATOM 10236 H1 TIP3W3246 61.848 21.000 48.263 0.00 0.00 WT1 +ATOM 10237 H2 TIP3W3246 60.460 20.645 47.774 0.00 0.00 WT1 +ATOM 10238 OH2 TIP3W3247 43.742 56.479 67.333 0.00 0.00 WT1 +ATOM 10239 H1 TIP3W3247 44.248 57.232 67.638 0.00 0.00 WT1 +ATOM 10240 H2 TIP3W3247 44.026 55.756 67.892 0.00 0.00 WT1 +ATOM 10241 OH2 TIP3W3248 42.791 15.626 2.412 0.00 0.00 WT1 +ATOM 10242 H1 TIP3W3248 43.694 15.883 2.229 0.00 0.00 WT1 +ATOM 10243 H2 TIP3W3248 42.348 15.684 1.565 0.00 0.00 WT1 +ATOM 10244 OH2 TIP3W3249 36.758 19.241 25.187 0.00 0.00 WT1 +ATOM 10245 H1 TIP3W3249 37.401 18.650 25.578 0.00 0.00 WT1 +ATOM 10246 H2 TIP3W3249 36.221 18.677 24.631 0.00 0.00 WT1 +ATOM 10247 OH2 TIP3W3250 52.963 61.510 28.784 0.00 0.00 WT1 +ATOM 10248 H1 TIP3W3250 52.914 61.829 27.882 0.00 0.00 WT1 +ATOM 10249 H2 TIP3W3250 52.532 60.656 28.760 0.00 0.00 WT1 +ATOM 10250 OH2 TIP3W3251 39.225 68.442 51.030 0.00 0.00 WT1 +ATOM 10251 H1 TIP3W3251 38.979 67.553 51.284 0.00 0.00 WT1 +ATOM 10252 H2 TIP3W3251 39.698 68.787 51.788 0.00 0.00 WT1 +ATOM 10253 OH2 TIP3W3252 15.340 11.651 52.190 0.00 0.00 WT1 +ATOM 10254 H1 TIP3W3252 14.783 12.351 51.852 0.00 0.00 WT1 +ATOM 10255 H2 TIP3W3252 15.312 11.760 53.141 0.00 0.00 WT1 +ATOM 10256 OH2 TIP3W3253 20.556 23.396 29.161 0.00 0.00 WT1 +ATOM 10257 H1 TIP3W3253 20.056 23.618 29.947 0.00 0.00 WT1 +ATOM 10258 H2 TIP3W3253 19.908 23.023 28.563 0.00 0.00 WT1 +ATOM 10259 OH2 TIP3W3254 63.325 41.075 17.368 0.00 0.00 WT1 +ATOM 10260 H1 TIP3W3254 63.152 40.654 18.210 0.00 0.00 WT1 +ATOM 10261 H2 TIP3W3254 63.713 40.385 16.830 0.00 0.00 WT1 +ATOM 10262 OH2 TIP3W3255 8.264 48.357 19.678 0.00 0.00 WT1 +ATOM 10263 H1 TIP3W3255 8.450 47.770 20.411 0.00 0.00 WT1 +ATOM 10264 H2 TIP3W3255 7.360 48.160 19.436 0.00 0.00 WT1 +ATOM 10265 OH2 TIP3W3256 35.250 66.496 24.267 0.00 0.00 WT1 +ATOM 10266 H1 TIP3W3256 35.184 66.819 23.369 0.00 0.00 WT1 +ATOM 10267 H2 TIP3W3256 36.101 66.058 24.302 0.00 0.00 WT1 +ATOM 10268 OH2 TIP3W3257 65.026 59.035 36.267 0.00 0.00 WT1 +ATOM 10269 H1 TIP3W3257 65.538 58.522 35.642 0.00 0.00 WT1 +ATOM 10270 H2 TIP3W3257 65.191 58.618 37.113 0.00 0.00 WT1 +ATOM 10271 OH2 TIP3W3258 4.944 43.735 70.241 0.00 0.00 WT1 +ATOM 10272 H1 TIP3W3258 4.704 43.725 69.315 0.00 0.00 WT1 +ATOM 10273 H2 TIP3W3258 4.119 43.594 70.705 0.00 0.00 WT1 +ATOM 10274 OH2 TIP3W3259 62.761 64.993 63.838 0.00 0.00 WT1 +ATOM 10275 H1 TIP3W3259 62.372 64.717 63.008 0.00 0.00 WT1 +ATOM 10276 H2 TIP3W3259 62.149 65.641 64.186 0.00 0.00 WT1 +ATOM 10277 OH2 TIP3W3260 49.043 20.982 54.836 0.00 0.00 WT1 +ATOM 10278 H1 TIP3W3260 48.309 20.706 55.385 0.00 0.00 WT1 +ATOM 10279 H2 TIP3W3260 49.784 20.463 55.148 0.00 0.00 WT1 +ATOM 10280 OH2 TIP3W3261 64.887 47.625 56.882 0.00 0.00 WT1 +ATOM 10281 H1 TIP3W3261 65.729 47.175 56.942 0.00 0.00 WT1 +ATOM 10282 H2 TIP3W3261 64.671 47.607 55.950 0.00 0.00 WT1 +ATOM 10283 OH2 TIP3W3262 31.648 38.285 51.714 0.00 0.00 WT1 +ATOM 10284 H1 TIP3W3262 32.412 38.771 51.405 0.00 0.00 WT1 +ATOM 10285 H2 TIP3W3262 31.017 38.961 51.962 0.00 0.00 WT1 +ATOM 10286 OH2 TIP3W3263 23.035 65.169 39.827 0.00 0.00 WT1 +ATOM 10287 H1 TIP3W3263 23.617 65.902 40.026 0.00 0.00 WT1 +ATOM 10288 H2 TIP3W3263 23.345 64.457 40.387 0.00 0.00 WT1 +ATOM 10289 OH2 TIP3W3264 20.746 49.308 7.762 0.00 0.00 WT1 +ATOM 10290 H1 TIP3W3264 20.100 49.924 8.107 0.00 0.00 WT1 +ATOM 10291 H2 TIP3W3264 20.226 48.650 7.299 0.00 0.00 WT1 +ATOM 10292 OH2 TIP3W3266 45.716 22.316 38.766 0.00 0.00 WT1 +ATOM 10293 H1 TIP3W3266 45.634 22.804 37.947 0.00 0.00 WT1 +ATOM 10294 H2 TIP3W3266 46.333 21.612 38.566 0.00 0.00 WT1 +ATOM 10295 OH2 TIP3W3268 35.186 40.621 55.239 0.00 0.00 WT1 +ATOM 10296 H1 TIP3W3268 35.842 41.314 55.324 0.00 0.00 WT1 +ATOM 10297 H2 TIP3W3268 34.433 41.052 54.833 0.00 0.00 WT1 +ATOM 10298 OH2 TIP3W3269 44.773 14.962 43.117 0.00 0.00 WT1 +ATOM 10299 H1 TIP3W3269 44.059 14.724 42.525 0.00 0.00 WT1 +ATOM 10300 H2 TIP3W3269 45.526 15.095 42.541 0.00 0.00 WT1 +ATOM 10301 OH2 TIP3W3270 38.500 61.370 30.592 0.00 0.00 WT1 +ATOM 10302 H1 TIP3W3270 39.250 60.815 30.807 0.00 0.00 WT1 +ATOM 10303 H2 TIP3W3270 37.826 60.758 30.295 0.00 0.00 WT1 +ATOM 10304 OH2 TIP3W3271 58.660 12.337 27.234 0.00 0.00 WT1 +ATOM 10305 H1 TIP3W3271 59.587 12.573 27.261 0.00 0.00 WT1 +ATOM 10306 H2 TIP3W3271 58.209 13.157 27.031 0.00 0.00 WT1 +ATOM 10307 OH2 TIP3W3272 40.473 50.896 58.285 0.00 0.00 WT1 +ATOM 10308 H1 TIP3W3272 40.698 49.970 58.374 0.00 0.00 WT1 +ATOM 10309 H2 TIP3W3272 39.564 50.951 58.581 0.00 0.00 WT1 +ATOM 10310 OH2 TIP3W3274 62.047 36.817 34.180 0.00 0.00 WT1 +ATOM 10311 H1 TIP3W3274 61.392 36.122 34.249 0.00 0.00 WT1 +ATOM 10312 H2 TIP3W3274 61.738 37.368 33.461 0.00 0.00 WT1 +ATOM 10313 OH2 TIP3W3276 17.078 0.951 54.637 0.00 0.00 WT1 +ATOM 10314 H1 TIP3W3276 17.318 1.862 54.809 0.00 0.00 WT1 +ATOM 10315 H2 TIP3W3276 17.914 0.490 54.574 0.00 0.00 WT1 +ATOM 10316 OH2 TIP3W3277 29.610 12.772 52.587 0.00 0.00 WT1 +ATOM 10317 H1 TIP3W3277 30.300 12.358 53.106 0.00 0.00 WT1 +ATOM 10318 H2 TIP3W3277 29.862 12.606 51.679 0.00 0.00 WT1 +ATOM 10319 OH2 TIP3W3278 40.654 50.920 14.647 0.00 0.00 WT1 +ATOM 10320 H1 TIP3W3278 41.474 51.405 14.737 0.00 0.00 WT1 +ATOM 10321 H2 TIP3W3278 40.246 50.975 15.511 0.00 0.00 WT1 +ATOM 10322 OH2 TIP3W3279 33.471 38.338 65.425 0.00 0.00 WT1 +ATOM 10323 H1 TIP3W3279 34.342 38.735 65.457 0.00 0.00 WT1 +ATOM 10324 H2 TIP3W3279 33.119 38.602 64.575 0.00 0.00 WT1 +ATOM 10325 OH2 TIP3W3280 30.587 28.577 49.624 0.00 0.00 WT1 +ATOM 10326 H1 TIP3W3280 30.610 27.801 49.063 0.00 0.00 WT1 +ATOM 10327 H2 TIP3W3280 30.030 29.197 49.153 0.00 0.00 WT1 +ATOM 10328 OH2 TIP3W3281 66.225 39.380 6.213 0.00 0.00 WT1 +ATOM 10329 H1 TIP3W3281 67.142 39.581 6.399 0.00 0.00 WT1 +ATOM 10330 H2 TIP3W3281 66.171 39.374 5.257 0.00 0.00 WT1 +ATOM 10331 OH2 TIP3W3282 11.929 57.702 3.877 0.00 0.00 WT1 +ATOM 10332 H1 TIP3W3282 12.743 57.198 3.869 0.00 0.00 WT1 +ATOM 10333 H2 TIP3W3282 11.866 58.041 4.770 0.00 0.00 WT1 +ATOM 10334 OH2 TIP3W3283 55.188 10.708 36.377 0.00 0.00 WT1 +ATOM 10335 H1 TIP3W3283 54.302 10.761 36.735 0.00 0.00 WT1 +ATOM 10336 H2 TIP3W3283 55.740 10.508 37.133 0.00 0.00 WT1 +ATOM 10337 OH2 TIP3W3284 63.144 35.149 47.156 0.00 0.00 WT1 +ATOM 10338 H1 TIP3W3284 62.522 34.868 47.827 0.00 0.00 WT1 +ATOM 10339 H2 TIP3W3284 63.593 35.900 47.544 0.00 0.00 WT1 +ATOM 10340 OH2 TIP3W3286 14.003 21.128 41.124 0.00 0.00 WT1 +ATOM 10341 H1 TIP3W3286 13.575 21.832 40.637 0.00 0.00 WT1 +ATOM 10342 H2 TIP3W3286 13.810 21.320 42.042 0.00 0.00 WT1 +ATOM 10343 OH2 TIP3W3287 61.088 35.917 0.389 0.00 0.00 WT1 +ATOM 10344 H1 TIP3W3287 61.749 35.331 0.023 0.00 0.00 WT1 +ATOM 10345 H2 TIP3W3287 61.517 36.772 0.424 0.00 0.00 WT1 +ATOM 10346 OH2 TIP3W3288 47.334 33.057 69.576 0.00 0.00 WT1 +ATOM 10347 H1 TIP3W3288 46.519 32.993 70.074 0.00 0.00 WT1 +ATOM 10348 H2 TIP3W3288 48.024 32.929 70.227 0.00 0.00 WT1 +ATOM 10349 OH2 TIP3W3289 20.808 20.459 38.716 0.00 0.00 WT1 +ATOM 10350 H1 TIP3W3289 21.053 19.896 39.450 0.00 0.00 WT1 +ATOM 10351 H2 TIP3W3289 20.356 21.199 39.123 0.00 0.00 WT1 +ATOM 10352 OH2 TIP3W3291 36.237 14.352 47.004 0.00 0.00 WT1 +ATOM 10353 H1 TIP3W3291 36.202 13.845 47.815 0.00 0.00 WT1 +ATOM 10354 H2 TIP3W3291 36.961 14.964 47.134 0.00 0.00 WT1 +ATOM 10355 OH2 TIP3W3292 33.796 59.712 4.973 0.00 0.00 WT1 +ATOM 10356 H1 TIP3W3292 33.232 60.156 4.339 0.00 0.00 WT1 +ATOM 10357 H2 TIP3W3292 33.800 60.290 5.736 0.00 0.00 WT1 +ATOM 10358 OH2 TIP3W3293 36.264 31.798 26.424 0.00 0.00 WT1 +ATOM 10359 H1 TIP3W3293 37.052 31.492 26.873 0.00 0.00 WT1 +ATOM 10360 H2 TIP3W3293 35.628 31.093 26.549 0.00 0.00 WT1 +ATOM 10361 OH2 TIP3W3294 24.776 48.670 50.486 0.00 0.00 WT1 +ATOM 10362 H1 TIP3W3294 25.576 48.752 51.005 0.00 0.00 WT1 +ATOM 10363 H2 TIP3W3294 24.066 48.747 51.124 0.00 0.00 WT1 +ATOM 10364 OH2 TIP3W3295 48.761 45.216 18.642 0.00 0.00 WT1 +ATOM 10365 H1 TIP3W3295 49.182 44.778 17.902 0.00 0.00 WT1 +ATOM 10366 H2 TIP3W3295 47.898 45.467 18.312 0.00 0.00 WT1 +ATOM 10367 OH2 TIP3W3296 12.406 58.358 66.417 0.00 0.00 WT1 +ATOM 10368 H1 TIP3W3296 11.726 57.864 65.959 0.00 0.00 WT1 +ATOM 10369 H2 TIP3W3296 12.563 57.863 67.221 0.00 0.00 WT1 +ATOM 10370 OH2 TIP3W3297 34.693 26.517 4.275 0.00 0.00 WT1 +ATOM 10371 H1 TIP3W3297 34.788 25.565 4.286 0.00 0.00 WT1 +ATOM 10372 H2 TIP3W3297 34.548 26.733 3.354 0.00 0.00 WT1 +ATOM 10373 OH2 TIP3W3298 65.673 52.238 69.495 0.00 0.00 WT1 +ATOM 10374 H1 TIP3W3298 65.826 51.941 68.598 0.00 0.00 WT1 +ATOM 10375 H2 TIP3W3298 65.053 52.962 69.406 0.00 0.00 WT1 +ATOM 10376 OH2 TIP3W3299 48.232 33.697 66.880 0.00 0.00 WT1 +ATOM 10377 H1 TIP3W3299 48.302 33.443 67.800 0.00 0.00 WT1 +ATOM 10378 H2 TIP3W3299 47.351 34.064 66.798 0.00 0.00 WT1 +ATOM 10379 OH2 TIP3W3300 8.507 51.154 23.178 0.00 0.00 WT1 +ATOM 10380 H1 TIP3W3300 9.052 50.623 22.598 0.00 0.00 WT1 +ATOM 10381 H2 TIP3W3300 8.116 50.524 23.783 0.00 0.00 WT1 +ATOM 10382 OH2 TIP3W3301 29.447 56.242 52.971 0.00 0.00 WT1 +ATOM 10383 H1 TIP3W3301 28.604 56.519 52.611 0.00 0.00 WT1 +ATOM 10384 H2 TIP3W3301 29.306 56.213 53.917 0.00 0.00 WT1 +ATOM 10385 OH2 TIP3W3302 46.639 69.399 29.202 0.00 0.00 WT1 +ATOM 10386 H1 TIP3W3302 47.553 69.362 29.484 0.00 0.00 WT1 +ATOM 10387 H2 TIP3W3302 46.685 69.558 28.259 0.00 0.00 WT1 +ATOM 10388 OH2 TIP3W3303 45.272 66.259 4.629 0.00 0.00 WT1 +ATOM 10389 H1 TIP3W3303 44.899 66.300 3.748 0.00 0.00 WT1 +ATOM 10390 H2 TIP3W3303 44.540 66.469 5.209 0.00 0.00 WT1 +ATOM 10391 OH2 TIP3W3304 61.639 53.178 37.735 0.00 0.00 WT1 +ATOM 10392 H1 TIP3W3304 61.872 53.027 36.819 0.00 0.00 WT1 +ATOM 10393 H2 TIP3W3304 60.804 53.645 37.696 0.00 0.00 WT1 +ATOM 10394 OH2 TIP3W3305 24.803 16.645 11.204 0.00 0.00 WT1 +ATOM 10395 H1 TIP3W3305 25.458 17.024 11.791 0.00 0.00 WT1 +ATOM 10396 H2 TIP3W3305 24.756 17.257 10.470 0.00 0.00 WT1 +ATOM 10397 OH2 TIP3W3306 41.356 37.302 64.055 0.00 0.00 WT1 +ATOM 10398 H1 TIP3W3306 40.430 37.397 64.278 0.00 0.00 WT1 +ATOM 10399 H2 TIP3W3306 41.816 37.426 64.885 0.00 0.00 WT1 +ATOM 10400 OH2 TIP3W3307 46.823 6.603 45.393 0.00 0.00 WT1 +ATOM 10401 H1 TIP3W3307 46.233 6.171 46.010 0.00 0.00 WT1 +ATOM 10402 H2 TIP3W3307 47.036 5.926 44.751 0.00 0.00 WT1 +ATOM 10403 OH2 TIP3W3308 52.477 4.714 52.962 0.00 0.00 WT1 +ATOM 10404 H1 TIP3W3308 52.723 4.376 53.822 0.00 0.00 WT1 +ATOM 10405 H2 TIP3W3308 51.881 5.440 53.151 0.00 0.00 WT1 +ATOM 10406 OH2 TIP3W3309 60.377 23.768 23.017 0.00 0.00 WT1 +ATOM 10407 H1 TIP3W3309 60.011 23.024 23.497 0.00 0.00 WT1 +ATOM 10408 H2 TIP3W3309 59.678 24.034 22.420 0.00 0.00 WT1 +ATOM 10409 OH2 TIP3W3310 37.585 63.141 11.994 0.00 0.00 WT1 +ATOM 10410 H1 TIP3W3310 36.913 62.465 12.086 0.00 0.00 WT1 +ATOM 10411 H2 TIP3W3310 38.387 62.656 11.801 0.00 0.00 WT1 +ATOM 10412 OH2 TIP3W3311 66.224 17.945 56.967 0.00 0.00 WT1 +ATOM 10413 H1 TIP3W3311 66.221 17.762 56.028 0.00 0.00 WT1 +ATOM 10414 H2 TIP3W3311 65.356 17.676 57.267 0.00 0.00 WT1 +ATOM 10415 OH2 TIP3W3312 28.889 22.461 8.959 0.00 0.00 WT1 +ATOM 10416 H1 TIP3W3312 28.553 22.300 9.841 0.00 0.00 WT1 +ATOM 10417 H2 TIP3W3312 28.154 22.859 8.492 0.00 0.00 WT1 +ATOM 10418 OH2 TIP3W3313 14.168 51.519 52.997 0.00 0.00 WT1 +ATOM 10419 H1 TIP3W3313 14.347 52.428 53.236 0.00 0.00 WT1 +ATOM 10420 H2 TIP3W3313 14.819 51.315 52.325 0.00 0.00 WT1 +ATOM 10421 OH2 TIP3W3315 55.510 63.653 42.253 0.00 0.00 WT1 +ATOM 10422 H1 TIP3W3315 55.049 64.430 42.570 0.00 0.00 WT1 +ATOM 10423 H2 TIP3W3315 55.308 63.619 41.318 0.00 0.00 WT1 +ATOM 10424 OH2 TIP3W3316 18.147 24.815 33.643 0.00 0.00 WT1 +ATOM 10425 H1 TIP3W3316 18.819 24.760 34.323 0.00 0.00 WT1 +ATOM 10426 H2 TIP3W3316 17.455 25.349 34.032 0.00 0.00 WT1 +ATOM 10427 OH2 TIP3W3317 55.228 70.724 40.104 0.00 0.00 WT1 +ATOM 10428 H1 TIP3W3317 54.445 71.262 39.986 0.00 0.00 WT1 +ATOM 10429 H2 TIP3W3317 55.005 69.886 39.698 0.00 0.00 WT1 +ATOM 10430 OH2 TIP3W3318 35.643 3.635 49.000 0.00 0.00 WT1 +ATOM 10431 H1 TIP3W3318 34.890 3.131 48.693 0.00 0.00 WT1 +ATOM 10432 H2 TIP3W3318 36.093 3.047 49.607 0.00 0.00 WT1 +ATOM 10433 OH2 TIP3W3319 12.629 60.263 19.181 0.00 0.00 WT1 +ATOM 10434 H1 TIP3W3319 11.817 60.360 19.678 0.00 0.00 WT1 +ATOM 10435 H2 TIP3W3319 13.272 59.970 19.827 0.00 0.00 WT1 +ATOM 10436 OH2 TIP3W3320 24.350 60.134 18.800 0.00 0.00 WT1 +ATOM 10437 H1 TIP3W3320 24.518 60.763 19.501 0.00 0.00 WT1 +ATOM 10438 H2 TIP3W3320 24.592 59.287 19.174 0.00 0.00 WT1 +ATOM 10439 OH2 TIP3W3321 68.501 50.380 56.457 0.00 0.00 WT1 +ATOM 10440 H1 TIP3W3321 67.947 51.060 56.840 0.00 0.00 WT1 +ATOM 10441 H2 TIP3W3321 68.247 50.354 55.535 0.00 0.00 WT1 +ATOM 10442 OH2 TIP3W3322 57.027 12.033 46.158 0.00 0.00 WT1 +ATOM 10443 H1 TIP3W3322 57.894 12.388 46.357 0.00 0.00 WT1 +ATOM 10444 H2 TIP3W3322 57.203 11.239 45.653 0.00 0.00 WT1 +ATOM 10445 OH2 TIP3W3323 47.624 28.238 51.129 0.00 0.00 WT1 +ATOM 10446 H1 TIP3W3323 46.810 28.595 51.483 0.00 0.00 WT1 +ATOM 10447 H2 TIP3W3323 47.545 28.354 50.182 0.00 0.00 WT1 +ATOM 10448 OH2 TIP3W3324 45.330 57.992 6.018 0.00 0.00 WT1 +ATOM 10449 H1 TIP3W3324 46.021 58.247 6.630 0.00 0.00 WT1 +ATOM 10450 H2 TIP3W3324 44.515 58.168 6.489 0.00 0.00 WT1 +ATOM 10451 OH2 TIP3W3326 32.914 26.685 61.612 0.00 0.00 WT1 +ATOM 10452 H1 TIP3W3326 32.881 25.918 62.183 0.00 0.00 WT1 +ATOM 10453 H2 TIP3W3326 33.837 26.939 61.603 0.00 0.00 WT1 +ATOM 10454 OH2 TIP3W3327 13.899 56.882 59.183 0.00 0.00 WT1 +ATOM 10455 H1 TIP3W3327 14.076 57.108 60.097 0.00 0.00 WT1 +ATOM 10456 H2 TIP3W3327 13.762 55.935 59.193 0.00 0.00 WT1 +ATOM 10457 OH2 TIP3W3329 32.143 57.710 28.683 0.00 0.00 WT1 +ATOM 10458 H1 TIP3W3329 32.828 57.465 28.061 0.00 0.00 WT1 +ATOM 10459 H2 TIP3W3329 32.481 58.494 29.116 0.00 0.00 WT1 +ATOM 10460 OH2 TIP3W3331 27.874 27.538 32.773 0.00 0.00 WT1 +ATOM 10461 H1 TIP3W3331 28.402 28.279 32.476 0.00 0.00 WT1 +ATOM 10462 H2 TIP3W3331 28.225 27.323 33.637 0.00 0.00 WT1 +ATOM 10463 OH2 TIP3W3332 1.911 3.934 44.770 0.00 0.00 WT1 +ATOM 10464 H1 TIP3W3332 2.231 3.262 44.167 0.00 0.00 WT1 +ATOM 10465 H2 TIP3W3332 2.118 3.593 45.640 0.00 0.00 WT1 +ATOM 10466 OH2 TIP3W3333 23.604 21.614 19.491 0.00 0.00 WT1 +ATOM 10467 H1 TIP3W3333 22.890 22.232 19.651 0.00 0.00 WT1 +ATOM 10468 H2 TIP3W3333 24.206 22.088 18.917 0.00 0.00 WT1 +ATOM 10469 OH2 TIP3W3334 69.185 30.490 7.439 0.00 0.00 WT1 +ATOM 10470 H1 TIP3W3334 69.766 30.993 8.009 0.00 0.00 WT1 +ATOM 10471 H2 TIP3W3334 69.399 29.576 7.623 0.00 0.00 WT1 +ATOM 10472 OH2 TIP3W3335 25.499 67.250 49.485 0.00 0.00 WT1 +ATOM 10473 H1 TIP3W3335 25.555 67.277 50.440 0.00 0.00 WT1 +ATOM 10474 H2 TIP3W3335 24.621 67.574 49.287 0.00 0.00 WT1 +ATOM 10475 OH2 TIP3W3336 67.792 35.701 44.389 0.00 0.00 WT1 +ATOM 10476 H1 TIP3W3336 68.047 35.050 45.043 0.00 0.00 WT1 +ATOM 10477 H2 TIP3W3336 67.685 35.201 43.580 0.00 0.00 WT1 +ATOM 10478 OH2 TIP3W3337 12.702 52.443 61.214 0.00 0.00 WT1 +ATOM 10479 H1 TIP3W3337 13.430 52.005 61.655 0.00 0.00 WT1 +ATOM 10480 H2 TIP3W3337 12.331 51.773 60.641 0.00 0.00 WT1 +ATOM 10481 OH2 TIP3W3338 12.544 36.387 68.532 0.00 0.00 WT1 +ATOM 10482 H1 TIP3W3338 12.865 36.903 67.792 0.00 0.00 WT1 +ATOM 10483 H2 TIP3W3338 11.774 36.865 68.842 0.00 0.00 WT1 +ATOM 10484 OH2 TIP3W3339 3.356 58.695 51.188 0.00 0.00 WT1 +ATOM 10485 H1 TIP3W3339 2.589 59.154 51.530 0.00 0.00 WT1 +ATOM 10486 H2 TIP3W3339 3.179 58.594 50.253 0.00 0.00 WT1 +ATOM 10487 OH2 TIP3W3341 49.793 51.552 57.961 0.00 0.00 WT1 +ATOM 10488 H1 TIP3W3341 49.417 51.984 58.728 0.00 0.00 WT1 +ATOM 10489 H2 TIP3W3341 49.078 51.023 57.609 0.00 0.00 WT1 +ATOM 10490 OH2 TIP3W3342 10.506 24.548 58.474 0.00 0.00 WT1 +ATOM 10491 H1 TIP3W3342 10.846 23.790 58.949 0.00 0.00 WT1 +ATOM 10492 H2 TIP3W3342 10.228 24.197 57.628 0.00 0.00 WT1 +ATOM 10493 OH2 TIP3W3343 37.762 59.999 21.858 0.00 0.00 WT1 +ATOM 10494 H1 TIP3W3343 38.402 59.591 21.274 0.00 0.00 WT1 +ATOM 10495 H2 TIP3W3343 38.290 60.408 22.544 0.00 0.00 WT1 +ATOM 10496 OH2 TIP3W3344 58.324 20.872 69.325 0.00 0.00 WT1 +ATOM 10497 H1 TIP3W3344 58.744 21.632 69.728 0.00 0.00 WT1 +ATOM 10498 H2 TIP3W3344 59.047 20.278 69.121 0.00 0.00 WT1 +ATOM 10499 OH2 TIP3W3347 43.494 70.165 36.090 0.00 0.00 WT1 +ATOM 10500 H1 TIP3W3347 43.020 70.018 35.271 0.00 0.00 WT1 +ATOM 10501 H2 TIP3W3347 43.300 71.074 36.320 0.00 0.00 WT1 +ATOM 10502 OH2 TIP3W3348 50.343 61.620 18.516 0.00 0.00 WT1 +ATOM 10503 H1 TIP3W3348 51.294 61.540 18.442 0.00 0.00 WT1 +ATOM 10504 H2 TIP3W3348 50.158 62.524 18.261 0.00 0.00 WT1 +ATOM 10505 OH2 TIP3W3349 4.713 60.178 69.753 0.00 0.00 WT1 +ATOM 10506 H1 TIP3W3349 4.875 61.000 70.216 0.00 0.00 WT1 +ATOM 10507 H2 TIP3W3349 5.113 59.508 70.308 0.00 0.00 WT1 +ATOM 10508 OH2 TIP3W3350 42.827 24.058 55.804 0.00 0.00 WT1 +ATOM 10509 H1 TIP3W3350 42.031 24.147 55.279 0.00 0.00 WT1 +ATOM 10510 H2 TIP3W3350 43.450 24.661 55.399 0.00 0.00 WT1 +ATOM 10511 OH2 TIP3W3351 46.307 5.515 26.525 0.00 0.00 WT1 +ATOM 10512 H1 TIP3W3351 47.197 5.184 26.649 0.00 0.00 WT1 +ATOM 10513 H2 TIP3W3351 46.071 5.243 25.638 0.00 0.00 WT1 +ATOM 10514 OH2 TIP3W3352 16.911 18.233 61.585 0.00 0.00 WT1 +ATOM 10515 H1 TIP3W3352 17.443 17.689 61.004 0.00 0.00 WT1 +ATOM 10516 H2 TIP3W3352 16.147 17.693 61.786 0.00 0.00 WT1 +ATOM 10517 OH2 TIP3W3353 47.327 62.577 55.890 0.00 0.00 WT1 +ATOM 10518 H1 TIP3W3353 46.846 61.779 55.670 0.00 0.00 WT1 +ATOM 10519 H2 TIP3W3353 46.826 62.969 56.606 0.00 0.00 WT1 +ATOM 10520 OH2 TIP3W3354 18.462 50.310 18.876 0.00 0.00 WT1 +ATOM 10521 H1 TIP3W3354 18.121 50.820 18.142 0.00 0.00 WT1 +ATOM 10522 H2 TIP3W3354 19.210 49.836 18.512 0.00 0.00 WT1 +ATOM 10523 OH2 TIP3W3356 4.147 7.110 38.481 0.00 0.00 WT1 +ATOM 10524 H1 TIP3W3356 3.900 7.629 37.716 0.00 0.00 WT1 +ATOM 10525 H2 TIP3W3356 5.085 6.955 38.372 0.00 0.00 WT1 +ATOM 10526 OH2 TIP3W3357 65.521 13.448 51.298 0.00 0.00 WT1 +ATOM 10527 H1 TIP3W3357 66.172 12.831 51.633 0.00 0.00 WT1 +ATOM 10528 H2 TIP3W3357 65.468 14.129 51.968 0.00 0.00 WT1 +ATOM 10529 OH2 TIP3W3358 28.732 66.113 30.013 0.00 0.00 WT1 +ATOM 10530 H1 TIP3W3358 29.258 65.558 30.589 0.00 0.00 WT1 +ATOM 10531 H2 TIP3W3358 29.096 66.991 30.129 0.00 0.00 WT1 +ATOM 10532 OH2 TIP3W3359 69.867 14.270 42.886 0.00 0.00 WT1 +ATOM 10533 H1 TIP3W3359 69.037 14.310 43.360 0.00 0.00 WT1 +ATOM 10534 H2 TIP3W3359 70.536 14.269 43.571 0.00 0.00 WT1 +ATOM 10535 OH2 TIP3W3360 36.155 20.564 3.098 0.00 0.00 WT1 +ATOM 10536 H1 TIP3W3360 36.331 20.692 4.030 0.00 0.00 WT1 +ATOM 10537 H2 TIP3W3360 36.656 19.782 2.865 0.00 0.00 WT1 +ATOM 10538 OH2 TIP3W3361 56.883 67.134 14.144 0.00 0.00 WT1 +ATOM 10539 H1 TIP3W3361 56.310 67.005 14.900 0.00 0.00 WT1 +ATOM 10540 H2 TIP3W3361 57.067 68.074 14.140 0.00 0.00 WT1 +ATOM 10541 OH2 TIP3W3362 24.367 29.358 21.578 0.00 0.00 WT1 +ATOM 10542 H1 TIP3W3362 23.415 29.424 21.663 0.00 0.00 WT1 +ATOM 10543 H2 TIP3W3362 24.532 29.467 20.642 0.00 0.00 WT1 +ATOM 10544 OH2 TIP3W3363 8.825 21.477 62.360 0.00 0.00 WT1 +ATOM 10545 H1 TIP3W3363 9.433 20.789 62.632 0.00 0.00 WT1 +ATOM 10546 H2 TIP3W3363 9.225 22.288 62.672 0.00 0.00 WT1 +ATOM 10547 OH2 TIP3W3364 53.878 14.369 21.400 0.00 0.00 WT1 +ATOM 10548 H1 TIP3W3364 53.906 13.746 22.127 0.00 0.00 WT1 +ATOM 10549 H2 TIP3W3364 52.955 14.404 21.150 0.00 0.00 WT1 +ATOM 10550 OH2 TIP3W3365 40.090 25.455 59.848 0.00 0.00 WT1 +ATOM 10551 H1 TIP3W3365 40.158 24.603 60.280 0.00 0.00 WT1 +ATOM 10552 H2 TIP3W3365 39.156 25.663 59.874 0.00 0.00 WT1 +ATOM 10553 OH2 TIP3W3366 69.334 51.707 45.658 0.00 0.00 WT1 +ATOM 10554 H1 TIP3W3366 69.345 51.054 46.358 0.00 0.00 WT1 +ATOM 10555 H2 TIP3W3366 68.405 51.856 45.483 0.00 0.00 WT1 +ATOM 10556 OH2 TIP3W3367 59.501 59.195 7.636 0.00 0.00 WT1 +ATOM 10557 H1 TIP3W3367 58.673 59.312 8.102 0.00 0.00 WT1 +ATOM 10558 H2 TIP3W3367 59.493 58.279 7.359 0.00 0.00 WT1 +ATOM 10559 OH2 TIP3W3368 4.774 48.356 46.379 0.00 0.00 WT1 +ATOM 10560 H1 TIP3W3368 4.878 49.112 45.801 0.00 0.00 WT1 +ATOM 10561 H2 TIP3W3368 5.623 48.265 46.811 0.00 0.00 WT1 +ATOM 10562 OH2 TIP3W3369 11.102 63.815 66.227 0.00 0.00 WT1 +ATOM 10563 H1 TIP3W3369 10.191 63.805 65.931 0.00 0.00 WT1 +ATOM 10564 H2 TIP3W3369 11.118 64.464 66.930 0.00 0.00 WT1 +ATOM 10565 OH2 TIP3W3370 24.241 17.953 40.591 0.00 0.00 WT1 +ATOM 10566 H1 TIP3W3370 24.198 18.600 41.295 0.00 0.00 WT1 +ATOM 10567 H2 TIP3W3370 24.884 18.308 39.977 0.00 0.00 WT1 +ATOM 10568 OH2 TIP3W3371 60.988 45.733 25.941 0.00 0.00 WT1 +ATOM 10569 H1 TIP3W3371 60.211 45.328 26.326 0.00 0.00 WT1 +ATOM 10570 H2 TIP3W3371 61.551 44.996 25.705 0.00 0.00 WT1 +ATOM 10571 OH2 TIP3W3372 41.311 19.663 36.132 0.00 0.00 WT1 +ATOM 10572 H1 TIP3W3372 41.897 18.913 36.035 0.00 0.00 WT1 +ATOM 10573 H2 TIP3W3372 41.883 20.380 36.407 0.00 0.00 WT1 +ATOM 10574 OH2 TIP3W3373 49.725 2.711 3.100 0.00 0.00 WT1 +ATOM 10575 H1 TIP3W3373 50.129 2.372 2.302 0.00 0.00 WT1 +ATOM 10576 H2 TIP3W3373 49.716 1.965 3.700 0.00 0.00 WT1 +ATOM 10577 OH2 TIP3W3374 44.132 69.766 59.163 0.00 0.00 WT1 +ATOM 10578 H1 TIP3W3374 45.059 69.790 59.402 0.00 0.00 WT1 +ATOM 10579 H2 TIP3W3374 43.668 69.754 60.000 0.00 0.00 WT1 +ATOM 10580 OH2 TIP3W3376 39.194 42.867 66.919 0.00 0.00 WT1 +ATOM 10581 H1 TIP3W3376 39.045 43.810 66.853 0.00 0.00 WT1 +ATOM 10582 H2 TIP3W3376 39.994 42.787 67.439 0.00 0.00 WT1 +ATOM 10583 OH2 TIP3W3377 11.221 52.888 37.152 0.00 0.00 WT1 +ATOM 10584 H1 TIP3W3377 11.709 52.215 37.627 0.00 0.00 WT1 +ATOM 10585 H2 TIP3W3377 11.887 53.362 36.655 0.00 0.00 WT1 +ATOM 10586 OH2 TIP3W3378 19.381 35.628 29.838 0.00 0.00 WT1 +ATOM 10587 H1 TIP3W3378 18.496 35.707 29.480 0.00 0.00 WT1 +ATOM 10588 H2 TIP3W3378 19.613 34.709 29.705 0.00 0.00 WT1 +ATOM 10589 OH2 TIP3W3379 4.472 23.903 59.974 0.00 0.00 WT1 +ATOM 10590 H1 TIP3W3379 5.343 24.099 60.318 0.00 0.00 WT1 +ATOM 10591 H2 TIP3W3379 4.134 24.749 59.679 0.00 0.00 WT1 +ATOM 10592 OH2 TIP3W3380 6.428 16.143 62.832 0.00 0.00 WT1 +ATOM 10593 H1 TIP3W3380 6.527 17.083 62.981 0.00 0.00 WT1 +ATOM 10594 H2 TIP3W3380 6.516 15.752 63.702 0.00 0.00 WT1 +ATOM 10595 OH2 TIP3W3381 19.512 40.195 61.670 0.00 0.00 WT1 +ATOM 10596 H1 TIP3W3381 20.451 40.379 61.645 0.00 0.00 WT1 +ATOM 10597 H2 TIP3W3381 19.434 39.301 61.336 0.00 0.00 WT1 +ATOM 10598 OH2 TIP3W3382 50.424 2.080 62.713 0.00 0.00 WT1 +ATOM 10599 H1 TIP3W3382 50.002 1.223 62.769 0.00 0.00 WT1 +ATOM 10600 H2 TIP3W3382 50.442 2.279 61.777 0.00 0.00 WT1 +ATOM 10601 OH2 TIP3W3383 64.122 37.907 67.557 0.00 0.00 WT1 +ATOM 10602 H1 TIP3W3383 64.681 38.671 67.697 0.00 0.00 WT1 +ATOM 10603 H2 TIP3W3383 64.279 37.659 66.646 0.00 0.00 WT1 +ATOM 10604 OH2 TIP3W3384 47.358 2.320 0.666 0.00 0.00 WT1 +ATOM 10605 H1 TIP3W3384 46.581 2.123 1.189 0.00 0.00 WT1 +ATOM 10606 H2 TIP3W3384 47.986 1.638 0.904 0.00 0.00 WT1 +ATOM 10607 OH2 TIP3W3385 61.547 38.377 28.875 0.00 0.00 WT1 +ATOM 10608 H1 TIP3W3385 61.844 37.717 28.249 0.00 0.00 WT1 +ATOM 10609 H2 TIP3W3385 60.593 38.364 28.804 0.00 0.00 WT1 +ATOM 10610 OH2 TIP3W3386 57.764 40.172 42.397 0.00 0.00 WT1 +ATOM 10611 H1 TIP3W3386 57.366 40.983 42.081 0.00 0.00 WT1 +ATOM 10612 H2 TIP3W3386 58.574 40.091 41.893 0.00 0.00 WT1 +ATOM 10613 OH2 TIP3W3387 40.655 56.511 60.861 0.00 0.00 WT1 +ATOM 10614 H1 TIP3W3387 40.433 57.394 60.565 0.00 0.00 WT1 +ATOM 10615 H2 TIP3W3387 40.636 56.567 61.816 0.00 0.00 WT1 +ATOM 10616 OH2 TIP3W3388 52.243 59.557 36.744 0.00 0.00 WT1 +ATOM 10617 H1 TIP3W3388 51.373 59.163 36.809 0.00 0.00 WT1 +ATOM 10618 H2 TIP3W3388 52.634 59.149 35.972 0.00 0.00 WT1 +ATOM 10619 OH2 TIP3W3389 51.011 9.691 35.070 0.00 0.00 WT1 +ATOM 10620 H1 TIP3W3389 50.796 9.106 34.343 0.00 0.00 WT1 +ATOM 10621 H2 TIP3W3389 51.253 10.517 34.650 0.00 0.00 WT1 +ATOM 10622 OH2 TIP3W3391 21.439 42.468 45.977 0.00 0.00 WT1 +ATOM 10623 H1 TIP3W3391 21.868 42.238 46.801 0.00 0.00 WT1 +ATOM 10624 H2 TIP3W3391 21.233 41.627 45.570 0.00 0.00 WT1 +ATOM 10625 OH2 TIP3W3392 28.522 12.522 13.427 0.00 0.00 WT1 +ATOM 10626 H1 TIP3W3392 27.935 12.529 12.671 0.00 0.00 WT1 +ATOM 10627 H2 TIP3W3392 28.497 11.618 13.741 0.00 0.00 WT1 +ATOM 10628 OH2 TIP3W3393 41.745 54.558 64.786 0.00 0.00 WT1 +ATOM 10629 H1 TIP3W3393 41.930 54.283 65.684 0.00 0.00 WT1 +ATOM 10630 H2 TIP3W3393 40.790 54.535 64.719 0.00 0.00 WT1 +ATOM 10631 OH2 TIP3W3394 17.051 57.684 67.746 0.00 0.00 WT1 +ATOM 10632 H1 TIP3W3394 16.367 58.291 67.462 0.00 0.00 WT1 +ATOM 10633 H2 TIP3W3394 16.586 56.869 67.933 0.00 0.00 WT1 +ATOM 10634 OH2 TIP3W3395 47.266 55.404 61.730 0.00 0.00 WT1 +ATOM 10635 H1 TIP3W3395 47.881 55.677 62.411 0.00 0.00 WT1 +ATOM 10636 H2 TIP3W3395 47.214 56.155 61.139 0.00 0.00 WT1 +ATOM 10637 OH2 TIP3W3396 68.770 9.234 9.390 0.00 0.00 WT1 +ATOM 10638 H1 TIP3W3396 68.866 8.376 9.805 0.00 0.00 WT1 +ATOM 10639 H2 TIP3W3396 67.881 9.509 9.611 0.00 0.00 WT1 +ATOM 10640 OH2 TIP3W3398 30.041 68.804 37.454 0.00 0.00 WT1 +ATOM 10641 H1 TIP3W3398 30.952 68.935 37.190 0.00 0.00 WT1 +ATOM 10642 H2 TIP3W3398 29.829 67.920 37.153 0.00 0.00 WT1 +ATOM 10643 OH2 TIP3W3399 41.747 45.022 66.215 0.00 0.00 WT1 +ATOM 10644 H1 TIP3W3399 42.554 45.507 66.042 0.00 0.00 WT1 +ATOM 10645 H2 TIP3W3399 41.237 45.600 66.782 0.00 0.00 WT1 +ATOM 10646 OH2 TIP3W3400 42.506 12.180 43.430 0.00 0.00 WT1 +ATOM 10647 H1 TIP3W3400 42.298 12.188 44.364 0.00 0.00 WT1 +ATOM 10648 H2 TIP3W3400 42.105 12.979 43.089 0.00 0.00 WT1 +ATOM 10649 OH2 TIP3W3401 66.727 58.074 38.621 0.00 0.00 WT1 +ATOM 10650 H1 TIP3W3401 67.534 57.811 39.062 0.00 0.00 WT1 +ATOM 10651 H2 TIP3W3401 66.115 57.359 38.794 0.00 0.00 WT1 +ATOM 10652 OH2 TIP3W3402 60.332 12.776 42.521 0.00 0.00 WT1 +ATOM 10653 H1 TIP3W3402 59.965 13.659 42.468 0.00 0.00 WT1 +ATOM 10654 H2 TIP3W3402 60.061 12.354 41.706 0.00 0.00 WT1 +ATOM 10655 OH2 TIP3W3403 60.795 61.619 64.743 0.00 0.00 WT1 +ATOM 10656 H1 TIP3W3403 61.642 61.174 64.764 0.00 0.00 WT1 +ATOM 10657 H2 TIP3W3403 61.004 62.540 64.898 0.00 0.00 WT1 +ATOM 10658 OH2 TIP3W3404 2.775 3.435 68.752 0.00 0.00 WT1 +ATOM 10659 H1 TIP3W3404 2.884 3.003 67.904 0.00 0.00 WT1 +ATOM 10660 H2 TIP3W3404 1.876 3.761 68.741 0.00 0.00 WT1 +ATOM 10661 OH2 TIP3W3405 41.956 11.732 38.024 0.00 0.00 WT1 +ATOM 10662 H1 TIP3W3405 41.414 12.493 38.232 0.00 0.00 WT1 +ATOM 10663 H2 TIP3W3405 41.405 11.192 37.457 0.00 0.00 WT1 +ATOM 10664 OH2 TIP3W3406 10.197 0.600 47.076 0.00 0.00 WT1 +ATOM 10665 H1 TIP3W3406 10.642 0.511 46.233 0.00 0.00 WT1 +ATOM 10666 H2 TIP3W3406 9.266 0.549 46.862 0.00 0.00 WT1 +ATOM 10667 OH2 TIP3W3407 16.505 43.795 48.642 0.00 0.00 WT1 +ATOM 10668 H1 TIP3W3407 16.138 44.624 48.334 0.00 0.00 WT1 +ATOM 10669 H2 TIP3W3407 17.122 43.537 47.957 0.00 0.00 WT1 +ATOM 10670 OH2 TIP3W3408 20.088 66.748 7.537 0.00 0.00 WT1 +ATOM 10671 H1 TIP3W3408 19.257 67.028 7.920 0.00 0.00 WT1 +ATOM 10672 H2 TIP3W3408 20.470 66.164 8.191 0.00 0.00 WT1 +ATOM 10673 OH2 TIP3W3409 38.646 20.149 17.068 0.00 0.00 WT1 +ATOM 10674 H1 TIP3W3409 39.079 20.791 17.631 0.00 0.00 WT1 +ATOM 10675 H2 TIP3W3409 38.821 19.307 17.488 0.00 0.00 WT1 +ATOM 10676 OH2 TIP3W3410 22.909 31.956 60.672 0.00 0.00 WT1 +ATOM 10677 H1 TIP3W3410 23.020 31.011 60.778 0.00 0.00 WT1 +ATOM 10678 H2 TIP3W3410 23.471 32.182 59.931 0.00 0.00 WT1 +ATOM 10679 OH2 TIP3W3411 66.135 51.192 58.281 0.00 0.00 WT1 +ATOM 10680 H1 TIP3W3411 65.982 52.125 58.429 0.00 0.00 WT1 +ATOM 10681 H2 TIP3W3411 65.414 50.918 57.715 0.00 0.00 WT1 +ATOM 10682 OH2 TIP3W3412 53.634 27.532 50.572 0.00 0.00 WT1 +ATOM 10683 H1 TIP3W3412 54.114 26.927 51.137 0.00 0.00 WT1 +ATOM 10684 H2 TIP3W3412 53.312 26.986 49.855 0.00 0.00 WT1 +ATOM 10685 OH2 TIP3W3413 4.594 22.154 12.385 0.00 0.00 WT1 +ATOM 10686 H1 TIP3W3413 4.623 22.499 11.493 0.00 0.00 WT1 +ATOM 10687 H2 TIP3W3413 3.661 22.066 12.578 0.00 0.00 WT1 +ATOM 10688 OH2 TIP3W3414 12.929 44.497 47.433 0.00 0.00 WT1 +ATOM 10689 H1 TIP3W3414 12.957 44.189 48.339 0.00 0.00 WT1 +ATOM 10690 H2 TIP3W3414 13.605 45.173 47.388 0.00 0.00 WT1 +ATOM 10691 OH2 TIP3W3415 59.795 44.399 55.000 0.00 0.00 WT1 +ATOM 10692 H1 TIP3W3415 59.701 43.460 55.163 0.00 0.00 WT1 +ATOM 10693 H2 TIP3W3415 59.204 44.812 55.630 0.00 0.00 WT1 +ATOM 10694 OH2 TIP3W3416 49.195 27.718 17.617 0.00 0.00 WT1 +ATOM 10695 H1 TIP3W3416 50.066 27.810 18.002 0.00 0.00 WT1 +ATOM 10696 H2 TIP3W3416 49.221 28.265 16.832 0.00 0.00 WT1 +ATOM 10697 OH2 TIP3W3417 61.711 7.458 15.415 0.00 0.00 WT1 +ATOM 10698 H1 TIP3W3417 61.385 7.573 14.522 0.00 0.00 WT1 +ATOM 10699 H2 TIP3W3417 61.867 6.517 15.494 0.00 0.00 WT1 +ATOM 10700 OH2 TIP3W3418 49.358 48.587 40.063 0.00 0.00 WT1 +ATOM 10701 H1 TIP3W3418 50.114 49.002 40.477 0.00 0.00 WT1 +ATOM 10702 H2 TIP3W3418 48.729 48.469 40.775 0.00 0.00 WT1 +ATOM 10703 OH2 TIP3W3419 51.427 32.304 65.962 0.00 0.00 WT1 +ATOM 10704 H1 TIP3W3419 50.796 32.916 65.584 0.00 0.00 WT1 +ATOM 10705 H2 TIP3W3419 51.030 31.442 65.839 0.00 0.00 WT1 +ATOM 10706 OH2 TIP3W3420 39.223 31.929 60.804 0.00 0.00 WT1 +ATOM 10707 H1 TIP3W3420 39.452 31.023 60.598 0.00 0.00 WT1 +ATOM 10708 H2 TIP3W3420 39.607 32.083 61.667 0.00 0.00 WT1 +ATOM 10709 OH2 TIP3W3421 58.547 34.106 36.257 0.00 0.00 WT1 +ATOM 10710 H1 TIP3W3421 59.081 33.483 35.764 0.00 0.00 WT1 +ATOM 10711 H2 TIP3W3421 57.885 34.403 35.631 0.00 0.00 WT1 +ATOM 10712 OH2 TIP3W3422 44.649 6.978 60.042 0.00 0.00 WT1 +ATOM 10713 H1 TIP3W3422 44.843 7.889 60.264 0.00 0.00 WT1 +ATOM 10714 H2 TIP3W3422 45.464 6.509 60.224 0.00 0.00 WT1 +ATOM 10715 OH2 TIP3W3423 60.283 51.249 57.066 0.00 0.00 WT1 +ATOM 10716 H1 TIP3W3423 60.058 51.142 57.990 0.00 0.00 WT1 +ATOM 10717 H2 TIP3W3423 61.023 50.657 56.929 0.00 0.00 WT1 +ATOM 10718 OH2 TIP3W3424 11.827 52.572 21.618 0.00 0.00 WT1 +ATOM 10719 H1 TIP3W3424 11.698 53.518 21.684 0.00 0.00 WT1 +ATOM 10720 H2 TIP3W3424 11.637 52.367 20.702 0.00 0.00 WT1 +ATOM 10721 OH2 TIP3W3425 19.713 0.171 19.603 0.00 0.00 WT1 +ATOM 10722 H1 TIP3W3425 19.523 0.505 20.479 0.00 0.00 WT1 +ATOM 10723 H2 TIP3W3425 20.633 0.390 19.456 0.00 0.00 WT1 +ATOM 10724 OH2 TIP3W3426 37.762 17.220 26.764 0.00 0.00 WT1 +ATOM 10725 H1 TIP3W3426 38.516 16.714 26.460 0.00 0.00 WT1 +ATOM 10726 H2 TIP3W3426 37.214 16.582 27.221 0.00 0.00 WT1 +ATOM 10727 OH2 TIP3W3427 37.884 4.135 2.625 0.00 0.00 WT1 +ATOM 10728 H1 TIP3W3427 37.511 5.010 2.731 0.00 0.00 WT1 +ATOM 10729 H2 TIP3W3427 38.342 4.170 1.785 0.00 0.00 WT1 +ATOM 10730 OH2 TIP3W3428 52.735 41.884 9.558 0.00 0.00 WT1 +ATOM 10731 H1 TIP3W3428 52.811 42.050 8.619 0.00 0.00 WT1 +ATOM 10732 H2 TIP3W3428 53.302 41.129 9.715 0.00 0.00 WT1 +ATOM 10733 OH2 TIP3W3430 57.670 27.180 37.789 0.00 0.00 WT1 +ATOM 10734 H1 TIP3W3430 57.957 27.017 36.891 0.00 0.00 WT1 +ATOM 10735 H2 TIP3W3430 58.268 27.853 38.114 0.00 0.00 WT1 +ATOM 10736 OH2 TIP3W3431 3.929 33.086 1.386 0.00 0.00 WT1 +ATOM 10737 H1 TIP3W3431 4.807 33.054 1.007 0.00 0.00 WT1 +ATOM 10738 H2 TIP3W3431 3.929 32.398 2.052 0.00 0.00 WT1 +ATOM 10739 OH2 TIP3W3432 49.809 48.286 16.029 0.00 0.00 WT1 +ATOM 10740 H1 TIP3W3432 50.308 48.272 15.213 0.00 0.00 WT1 +ATOM 10741 H2 TIP3W3432 50.469 48.199 16.716 0.00 0.00 WT1 +ATOM 10742 OH2 TIP3W3433 13.201 27.914 43.592 0.00 0.00 WT1 +ATOM 10743 H1 TIP3W3433 13.962 27.504 44.003 0.00 0.00 WT1 +ATOM 10744 H2 TIP3W3433 12.512 27.859 44.254 0.00 0.00 WT1 +ATOM 10745 OH2 TIP3W3434 3.938 24.507 1.922 0.00 0.00 WT1 +ATOM 10746 H1 TIP3W3434 4.288 23.673 1.609 0.00 0.00 WT1 +ATOM 10747 H2 TIP3W3434 4.254 25.153 1.290 0.00 0.00 WT1 +ATOM 10748 OH2 TIP3W3435 50.120 53.359 49.855 0.00 0.00 WT1 +ATOM 10749 H1 TIP3W3435 50.101 54.002 50.564 0.00 0.00 WT1 +ATOM 10750 H2 TIP3W3435 49.579 52.636 50.172 0.00 0.00 WT1 +ATOM 10751 OH2 TIP3W3436 20.844 9.006 9.834 0.00 0.00 WT1 +ATOM 10752 H1 TIP3W3436 21.672 8.616 10.116 0.00 0.00 WT1 +ATOM 10753 H2 TIP3W3436 20.648 8.578 9.001 0.00 0.00 WT1 +ATOM 10754 OH2 TIP3W3437 42.720 65.846 39.542 0.00 0.00 WT1 +ATOM 10755 H1 TIP3W3437 42.579 64.931 39.299 0.00 0.00 WT1 +ATOM 10756 H2 TIP3W3437 41.884 66.275 39.360 0.00 0.00 WT1 +ATOM 10757 OH2 TIP3W3438 26.218 45.998 52.763 0.00 0.00 WT1 +ATOM 10758 H1 TIP3W3438 25.806 46.777 53.135 0.00 0.00 WT1 +ATOM 10759 H2 TIP3W3438 26.494 46.268 51.887 0.00 0.00 WT1 +ATOM 10760 OH2 TIP3W3439 45.286 32.949 8.916 0.00 0.00 WT1 +ATOM 10761 H1 TIP3W3439 45.755 32.927 9.750 0.00 0.00 WT1 +ATOM 10762 H2 TIP3W3439 44.579 33.579 9.055 0.00 0.00 WT1 +ATOM 10763 OH2 TIP3W3440 39.876 13.503 38.860 0.00 0.00 WT1 +ATOM 10764 H1 TIP3W3440 38.944 13.340 39.002 0.00 0.00 WT1 +ATOM 10765 H2 TIP3W3440 39.917 13.938 38.008 0.00 0.00 WT1 +ATOM 10766 OH2 TIP3W3441 61.839 68.429 11.640 0.00 0.00 WT1 +ATOM 10767 H1 TIP3W3441 61.901 67.548 11.271 0.00 0.00 WT1 +ATOM 10768 H2 TIP3W3441 61.141 68.851 11.141 0.00 0.00 WT1 +ATOM 10769 OH2 TIP3W3442 8.512 15.487 31.012 0.00 0.00 WT1 +ATOM 10770 H1 TIP3W3442 9.337 15.958 30.895 0.00 0.00 WT1 +ATOM 10771 H2 TIP3W3442 8.024 16.012 31.647 0.00 0.00 WT1 +ATOM 10772 OH2 TIP3W3444 70.595 37.926 44.938 0.00 0.00 WT1 +ATOM 10773 H1 TIP3W3444 71.081 38.751 44.937 0.00 0.00 WT1 +ATOM 10774 H2 TIP3W3444 69.686 38.184 45.087 0.00 0.00 WT1 +ATOM 10775 OH2 TIP3W3445 63.497 4.213 27.973 0.00 0.00 WT1 +ATOM 10776 H1 TIP3W3445 64.065 3.773 27.340 0.00 0.00 WT1 +ATOM 10777 H2 TIP3W3445 62.684 4.374 27.495 0.00 0.00 WT1 +ATOM 10778 OH2 TIP3W3446 47.026 66.928 60.301 0.00 0.00 WT1 +ATOM 10779 H1 TIP3W3446 46.146 66.792 59.949 0.00 0.00 WT1 +ATOM 10780 H2 TIP3W3446 47.612 66.671 59.589 0.00 0.00 WT1 +ATOM 10781 OH2 TIP3W3447 17.118 13.550 0.486 0.00 0.00 WT1 +ATOM 10782 H1 TIP3W3447 16.964 14.388 0.049 0.00 0.00 WT1 +ATOM 10783 H2 TIP3W3447 16.475 13.526 1.194 0.00 0.00 WT1 +ATOM 10784 OH2 TIP3W3448 39.674 70.787 63.543 0.00 0.00 WT1 +ATOM 10785 H1 TIP3W3448 39.198 70.560 64.342 0.00 0.00 WT1 +ATOM 10786 H2 TIP3W3448 40.271 70.052 63.403 0.00 0.00 WT1 +ATOM 10787 OH2 TIP3W3449 11.714 57.068 39.819 0.00 0.00 WT1 +ATOM 10788 H1 TIP3W3449 11.728 56.351 40.453 0.00 0.00 WT1 +ATOM 10789 H2 TIP3W3449 11.645 56.634 38.968 0.00 0.00 WT1 +ATOM 10790 OH2 TIP3W3450 6.460 27.248 16.988 0.00 0.00 WT1 +ATOM 10791 H1 TIP3W3450 7.195 26.646 16.871 0.00 0.00 WT1 +ATOM 10792 H2 TIP3W3450 6.729 28.046 16.533 0.00 0.00 WT1 +ATOM 10793 OH2 TIP3W3451 62.854 65.711 17.285 0.00 0.00 WT1 +ATOM 10794 H1 TIP3W3451 62.143 65.936 17.886 0.00 0.00 WT1 +ATOM 10795 H2 TIP3W3451 63.197 64.883 17.620 0.00 0.00 WT1 +ATOM 10796 OH2 TIP3W3452 55.371 23.563 28.454 0.00 0.00 WT1 +ATOM 10797 H1 TIP3W3452 54.972 24.324 28.033 0.00 0.00 WT1 +ATOM 10798 H2 TIP3W3452 54.932 22.811 28.056 0.00 0.00 WT1 +ATOM 10799 OH2 TIP3W3454 12.260 45.682 61.701 0.00 0.00 WT1 +ATOM 10800 H1 TIP3W3454 13.126 45.559 61.312 0.00 0.00 WT1 +ATOM 10801 H2 TIP3W3454 11.933 46.490 61.308 0.00 0.00 WT1 +ATOM 10802 OH2 TIP3W3455 2.401 26.523 6.756 0.00 0.00 WT1 +ATOM 10803 H1 TIP3W3455 3.269 26.761 6.431 0.00 0.00 WT1 +ATOM 10804 H2 TIP3W3455 1.813 27.170 6.367 0.00 0.00 WT1 +ATOM 10805 OH2 TIP3W3456 8.195 30.411 55.517 0.00 0.00 WT1 +ATOM 10806 H1 TIP3W3456 7.876 31.297 55.687 0.00 0.00 WT1 +ATOM 10807 H2 TIP3W3456 8.205 30.338 54.563 0.00 0.00 WT1 +ATOM 10808 OH2 TIP3W3457 50.477 12.848 60.687 0.00 0.00 WT1 +ATOM 10809 H1 TIP3W3457 50.453 12.029 60.191 0.00 0.00 WT1 +ATOM 10810 H2 TIP3W3457 51.398 13.106 60.679 0.00 0.00 WT1 +ATOM 10811 OH2 TIP3W3458 65.874 32.755 56.724 0.00 0.00 WT1 +ATOM 10812 H1 TIP3W3458 66.492 33.035 57.400 0.00 0.00 WT1 +ATOM 10813 H2 TIP3W3458 66.183 33.181 55.925 0.00 0.00 WT1 +ATOM 10814 OH2 TIP3W3459 38.421 65.473 49.612 0.00 0.00 WT1 +ATOM 10815 H1 TIP3W3459 39.179 65.616 49.046 0.00 0.00 WT1 +ATOM 10816 H2 TIP3W3459 38.776 65.026 50.380 0.00 0.00 WT1 +ATOM 10817 OH2 TIP3W3460 42.080 29.579 46.633 0.00 0.00 WT1 +ATOM 10818 H1 TIP3W3460 41.889 29.492 45.699 0.00 0.00 WT1 +ATOM 10819 H2 TIP3W3460 43.032 29.674 46.675 0.00 0.00 WT1 +ATOM 10820 OH2 TIP3W3461 30.907 21.000 4.452 0.00 0.00 WT1 +ATOM 10821 H1 TIP3W3461 31.218 21.888 4.278 0.00 0.00 WT1 +ATOM 10822 H2 TIP3W3461 31.224 20.484 3.711 0.00 0.00 WT1 +ATOM 10823 OH2 TIP3W3462 22.021 58.677 8.098 0.00 0.00 WT1 +ATOM 10824 H1 TIP3W3462 21.462 57.928 7.892 0.00 0.00 WT1 +ATOM 10825 H2 TIP3W3462 22.912 58.358 7.955 0.00 0.00 WT1 +ATOM 10826 OH2 TIP3W3463 25.982 63.563 11.776 0.00 0.00 WT1 +ATOM 10827 H1 TIP3W3463 26.141 62.639 11.582 0.00 0.00 WT1 +ATOM 10828 H2 TIP3W3463 25.939 63.984 10.917 0.00 0.00 WT1 +ATOM 10829 OH2 TIP3W3464 53.491 1.931 60.836 0.00 0.00 WT1 +ATOM 10830 H1 TIP3W3464 52.616 2.282 60.669 0.00 0.00 WT1 +ATOM 10831 H2 TIP3W3464 53.565 1.181 60.245 0.00 0.00 WT1 +ATOM 10832 OH2 TIP3W3465 41.233 37.355 0.766 0.00 0.00 WT1 +ATOM 10833 H1 TIP3W3465 40.642 37.803 1.371 0.00 0.00 WT1 +ATOM 10834 H2 TIP3W3465 41.807 38.045 0.434 0.00 0.00 WT1 +ATOM 10835 OH2 TIP3W3466 42.358 34.568 29.867 0.00 0.00 WT1 +ATOM 10836 H1 TIP3W3466 42.460 34.757 30.800 0.00 0.00 WT1 +ATOM 10837 H2 TIP3W3466 41.542 34.071 29.811 0.00 0.00 WT1 +ATOM 10838 OH2 TIP3W3467 67.213 55.644 68.660 0.00 0.00 WT1 +ATOM 10839 H1 TIP3W3467 66.634 56.350 68.947 0.00 0.00 WT1 +ATOM 10840 H2 TIP3W3467 66.908 55.427 67.779 0.00 0.00 WT1 +ATOM 10841 OH2 TIP3W3468 36.428 24.605 27.016 0.00 0.00 WT1 +ATOM 10842 H1 TIP3W3468 37.268 24.287 27.346 0.00 0.00 WT1 +ATOM 10843 H2 TIP3W3468 35.848 24.586 27.777 0.00 0.00 WT1 +ATOM 10844 OH2 TIP3W3469 59.769 17.061 6.083 0.00 0.00 WT1 +ATOM 10845 H1 TIP3W3469 59.539 16.890 6.997 0.00 0.00 WT1 +ATOM 10846 H2 TIP3W3469 59.309 16.383 5.589 0.00 0.00 WT1 +ATOM 10847 OH2 TIP3W3470 9.286 68.931 11.367 0.00 0.00 WT1 +ATOM 10848 H1 TIP3W3470 9.190 69.060 10.423 0.00 0.00 WT1 +ATOM 10849 H2 TIP3W3470 10.002 68.301 11.451 0.00 0.00 WT1 +ATOM 10850 OH2 TIP3W3471 47.703 11.204 51.513 0.00 0.00 WT1 +ATOM 10851 H1 TIP3W3471 46.806 11.335 51.819 0.00 0.00 WT1 +ATOM 10852 H2 TIP3W3471 47.883 10.280 51.687 0.00 0.00 WT1 +ATOM 10853 OH2 TIP3W3472 28.956 69.700 4.703 0.00 0.00 WT1 +ATOM 10854 H1 TIP3W3472 28.813 69.728 5.649 0.00 0.00 WT1 +ATOM 10855 H2 TIP3W3472 29.285 68.817 4.536 0.00 0.00 WT1 +ATOM 10856 OH2 TIP3W3473 39.917 40.507 22.710 0.00 0.00 WT1 +ATOM 10857 H1 TIP3W3473 39.103 40.027 22.860 0.00 0.00 WT1 +ATOM 10858 H2 TIP3W3473 39.657 41.262 22.183 0.00 0.00 WT1 +ATOM 10859 OH2 TIP3W3475 32.841 52.207 26.670 0.00 0.00 WT1 +ATOM 10860 H1 TIP3W3475 33.443 52.674 26.090 0.00 0.00 WT1 +ATOM 10861 H2 TIP3W3475 32.545 52.870 27.293 0.00 0.00 WT1 +ATOM 10862 OH2 TIP3W3476 15.288 14.502 20.762 0.00 0.00 WT1 +ATOM 10863 H1 TIP3W3476 14.740 13.964 20.191 0.00 0.00 WT1 +ATOM 10864 H2 TIP3W3476 14.841 14.485 21.608 0.00 0.00 WT1 +ATOM 10865 OH2 TIP3W3477 0.947 42.441 21.372 0.00 0.00 WT1 +ATOM 10866 H1 TIP3W3477 1.790 42.032 21.568 0.00 0.00 WT1 +ATOM 10867 H2 TIP3W3477 0.995 42.653 20.439 0.00 0.00 WT1 +ATOM 10868 OH2 TIP3W3478 50.226 38.985 12.777 0.00 0.00 WT1 +ATOM 10869 H1 TIP3W3478 50.295 38.072 12.497 0.00 0.00 WT1 +ATOM 10870 H2 TIP3W3478 50.128 38.937 13.728 0.00 0.00 WT1 +ATOM 10871 OH2 TIP3W3479 54.390 35.329 41.234 0.00 0.00 WT1 +ATOM 10872 H1 TIP3W3479 55.153 35.383 41.809 0.00 0.00 WT1 +ATOM 10873 H2 TIP3W3479 54.040 36.220 41.216 0.00 0.00 WT1 +ATOM 10874 OH2 TIP3W3481 3.102 37.723 5.977 0.00 0.00 WT1 +ATOM 10875 H1 TIP3W3481 3.927 37.865 5.513 0.00 0.00 WT1 +ATOM 10876 H2 TIP3W3481 2.912 38.565 6.391 0.00 0.00 WT1 +ATOM 10877 OH2 TIP3W3482 46.930 8.027 66.729 0.00 0.00 WT1 +ATOM 10878 H1 TIP3W3482 46.937 8.315 65.816 0.00 0.00 WT1 +ATOM 10879 H2 TIP3W3482 46.287 8.593 67.155 0.00 0.00 WT1 +ATOM 10880 OH2 TIP3W3483 2.812 35.899 20.004 0.00 0.00 WT1 +ATOM 10881 H1 TIP3W3483 3.736 36.043 20.207 0.00 0.00 WT1 +ATOM 10882 H2 TIP3W3483 2.467 36.773 19.820 0.00 0.00 WT1 +ATOM 10883 OH2 TIP3W3484 6.875 44.034 52.777 0.00 0.00 WT1 +ATOM 10884 H1 TIP3W3484 7.392 43.423 53.301 0.00 0.00 WT1 +ATOM 10885 H2 TIP3W3484 6.244 44.405 53.394 0.00 0.00 WT1 +ATOM 10886 OH2 TIP3W3485 51.515 60.550 24.417 0.00 0.00 WT1 +ATOM 10887 H1 TIP3W3485 50.648 60.154 24.328 0.00 0.00 WT1 +ATOM 10888 H2 TIP3W3485 52.111 59.914 24.023 0.00 0.00 WT1 +ATOM 10889 OH2 TIP3W3486 65.148 12.426 27.824 0.00 0.00 WT1 +ATOM 10890 H1 TIP3W3486 64.890 12.827 28.654 0.00 0.00 WT1 +ATOM 10891 H2 TIP3W3486 66.096 12.555 27.780 0.00 0.00 WT1 +ATOM 10892 OH2 TIP3W3487 59.520 47.849 3.009 0.00 0.00 WT1 +ATOM 10893 H1 TIP3W3487 59.394 48.535 2.354 0.00 0.00 WT1 +ATOM 10894 H2 TIP3W3487 60.249 48.161 3.546 0.00 0.00 WT1 +ATOM 10895 OH2 TIP3W3488 63.835 24.728 58.996 0.00 0.00 WT1 +ATOM 10896 H1 TIP3W3488 63.229 24.561 58.274 0.00 0.00 WT1 +ATOM 10897 H2 TIP3W3488 63.448 24.271 59.743 0.00 0.00 WT1 +ATOM 10898 OH2 TIP3W3489 47.132 42.489 25.311 0.00 0.00 WT1 +ATOM 10899 H1 TIP3W3489 47.726 42.887 25.948 0.00 0.00 WT1 +ATOM 10900 H2 TIP3W3489 46.965 43.183 24.673 0.00 0.00 WT1 +ATOM 10901 OH2 TIP3W3490 70.620 30.745 34.578 0.00 0.00 WT1 +ATOM 10902 H1 TIP3W3490 71.340 30.123 34.480 0.00 0.00 WT1 +ATOM 10903 H2 TIP3W3490 70.123 30.668 33.764 0.00 0.00 WT1 +ATOM 10904 OH2 TIP3W3491 56.387 8.193 64.532 0.00 0.00 WT1 +ATOM 10905 H1 TIP3W3491 56.450 8.507 63.630 0.00 0.00 WT1 +ATOM 10906 H2 TIP3W3491 55.449 8.073 64.679 0.00 0.00 WT1 +ATOM 10907 OH2 TIP3W3492 52.975 1.909 43.985 0.00 0.00 WT1 +ATOM 10908 H1 TIP3W3492 53.740 1.611 44.477 0.00 0.00 WT1 +ATOM 10909 H2 TIP3W3492 52.823 1.220 43.338 0.00 0.00 WT1 +ATOM 10910 OH2 TIP3W3493 51.794 29.809 69.438 0.00 0.00 WT1 +ATOM 10911 H1 TIP3W3493 52.466 29.554 68.805 0.00 0.00 WT1 +ATOM 10912 H2 TIP3W3493 51.857 30.763 69.484 0.00 0.00 WT1 +ATOM 10913 OH2 TIP3W3494 48.958 22.054 52.117 0.00 0.00 WT1 +ATOM 10914 H1 TIP3W3494 48.889 21.615 52.964 0.00 0.00 WT1 +ATOM 10915 H2 TIP3W3494 49.865 21.914 51.847 0.00 0.00 WT1 +ATOM 10916 OH2 TIP3W3495 68.287 53.393 33.907 0.00 0.00 WT1 +ATOM 10917 H1 TIP3W3495 68.802 53.034 34.630 0.00 0.00 WT1 +ATOM 10918 H2 TIP3W3495 67.521 53.784 34.329 0.00 0.00 WT1 +ATOM 10919 OH2 TIP3W3496 12.021 25.329 31.539 0.00 0.00 WT1 +ATOM 10920 H1 TIP3W3496 11.250 24.908 31.158 0.00 0.00 WT1 +ATOM 10921 H2 TIP3W3496 12.622 25.439 30.803 0.00 0.00 WT1 +ATOM 10922 OH2 TIP3W3497 4.264 7.718 7.076 0.00 0.00 WT1 +ATOM 10923 H1 TIP3W3497 4.625 7.397 7.902 0.00 0.00 WT1 +ATOM 10924 H2 TIP3W3497 4.981 8.210 6.676 0.00 0.00 WT1 +ATOM 10925 OH2 TIP3W3498 16.520 55.093 57.407 0.00 0.00 WT1 +ATOM 10926 H1 TIP3W3498 15.828 54.695 56.879 0.00 0.00 WT1 +ATOM 10927 H2 TIP3W3498 16.197 55.972 57.604 0.00 0.00 WT1 +ATOM 10928 OH2 TIP3W3499 40.491 21.341 25.468 0.00 0.00 WT1 +ATOM 10929 H1 TIP3W3499 41.083 21.764 24.846 0.00 0.00 WT1 +ATOM 10930 H2 TIP3W3499 41.065 21.016 26.163 0.00 0.00 WT1 +ATOM 10931 OH2 TIP3W3500 14.984 70.101 15.511 0.00 0.00 WT1 +ATOM 10932 H1 TIP3W3500 15.102 69.371 14.905 0.00 0.00 WT1 +ATOM 10933 H2 TIP3W3500 14.037 70.159 15.636 0.00 0.00 WT1 +ATOM 10934 OH2 TIP3W3501 29.005 15.025 8.871 0.00 0.00 WT1 +ATOM 10935 H1 TIP3W3501 29.073 14.242 8.325 0.00 0.00 WT1 +ATOM 10936 H2 TIP3W3501 28.603 15.681 8.301 0.00 0.00 WT1 +ATOM 10937 OH2 TIP3W3502 2.455 29.087 54.151 0.00 0.00 WT1 +ATOM 10938 H1 TIP3W3502 1.766 28.837 54.766 0.00 0.00 WT1 +ATOM 10939 H2 TIP3W3502 2.941 28.278 53.991 0.00 0.00 WT1 +ATOM 10940 OH2 TIP3W3503 68.104 30.741 61.426 0.00 0.00 WT1 +ATOM 10941 H1 TIP3W3503 67.770 29.951 61.000 0.00 0.00 WT1 +ATOM 10942 H2 TIP3W3503 68.121 30.522 62.357 0.00 0.00 WT1 +ATOM 10943 OH2 TIP3W3504 6.869 7.729 45.376 0.00 0.00 WT1 +ATOM 10944 H1 TIP3W3504 6.933 7.166 44.605 0.00 0.00 WT1 +ATOM 10945 H2 TIP3W3504 6.123 7.382 45.865 0.00 0.00 WT1 +ATOM 10946 OH2 TIP3W3505 15.858 49.704 11.756 0.00 0.00 WT1 +ATOM 10947 H1 TIP3W3505 14.907 49.814 11.742 0.00 0.00 WT1 +ATOM 10948 H2 TIP3W3505 16.042 49.314 12.611 0.00 0.00 WT1 +ATOM 10949 OH2 TIP3W3506 4.919 35.905 61.949 0.00 0.00 WT1 +ATOM 10950 H1 TIP3W3506 4.735 36.688 62.468 0.00 0.00 WT1 +ATOM 10951 H2 TIP3W3506 5.505 35.385 62.500 0.00 0.00 WT1 +ATOM 10952 OH2 TIP3W3507 25.983 10.388 41.220 0.00 0.00 WT1 +ATOM 10953 H1 TIP3W3507 25.475 9.654 40.875 0.00 0.00 WT1 +ATOM 10954 H2 TIP3W3507 26.118 10.962 40.466 0.00 0.00 WT1 +ATOM 10955 OH2 TIP3W3508 19.449 53.735 36.125 0.00 0.00 WT1 +ATOM 10956 H1 TIP3W3508 18.745 54.144 35.622 0.00 0.00 WT1 +ATOM 10957 H2 TIP3W3508 20.033 54.458 36.353 0.00 0.00 WT1 +ATOM 10958 OH2 TIP3W3509 4.695 54.391 33.129 0.00 0.00 WT1 +ATOM 10959 H1 TIP3W3509 4.774 55.148 33.708 0.00 0.00 WT1 +ATOM 10960 H2 TIP3W3509 4.021 53.846 33.536 0.00 0.00 WT1 +ATOM 10961 OH2 TIP3W3510 48.094 9.263 39.976 0.00 0.00 WT1 +ATOM 10962 H1 TIP3W3510 48.382 8.351 40.006 0.00 0.00 WT1 +ATOM 10963 H2 TIP3W3510 47.800 9.451 40.868 0.00 0.00 WT1 +ATOM 10964 OH2 TIP3W3511 41.010 37.542 56.569 0.00 0.00 WT1 +ATOM 10965 H1 TIP3W3511 40.432 37.078 55.964 0.00 0.00 WT1 +ATOM 10966 H2 TIP3W3511 41.309 36.867 57.180 0.00 0.00 WT1 +ATOM 10967 OH2 TIP3W3512 47.357 43.280 13.626 0.00 0.00 WT1 +ATOM 10968 H1 TIP3W3512 47.985 43.523 12.945 0.00 0.00 WT1 +ATOM 10969 H2 TIP3W3512 47.568 42.370 13.834 0.00 0.00 WT1 +ATOM 10970 OH2 TIP3W3513 20.268 31.883 11.066 0.00 0.00 WT1 +ATOM 10971 H1 TIP3W3513 20.649 32.113 11.914 0.00 0.00 WT1 +ATOM 10972 H2 TIP3W3513 20.743 32.423 10.435 0.00 0.00 WT1 +ATOM 10973 OH2 TIP3W3514 9.659 47.402 1.868 0.00 0.00 WT1 +ATOM 10974 H1 TIP3W3514 10.542 47.313 2.226 0.00 0.00 WT1 +ATOM 10975 H2 TIP3W3514 9.155 46.711 2.298 0.00 0.00 WT1 +ATOM 10976 OH2 TIP3W3515 33.901 22.350 0.783 0.00 0.00 WT1 +ATOM 10977 H1 TIP3W3515 33.420 23.146 0.556 0.00 0.00 WT1 +ATOM 10978 H2 TIP3W3515 34.622 22.654 1.333 0.00 0.00 WT1 +ATOM 10979 OH2 TIP3W3516 64.628 5.601 66.756 0.00 0.00 WT1 +ATOM 10980 H1 TIP3W3516 65.268 5.105 66.244 0.00 0.00 WT1 +ATOM 10981 H2 TIP3W3516 63.856 5.649 66.193 0.00 0.00 WT1 +ATOM 10982 OH2 TIP3W3517 62.049 19.468 26.389 0.00 0.00 WT1 +ATOM 10983 H1 TIP3W3517 62.960 19.654 26.162 0.00 0.00 WT1 +ATOM 10984 H2 TIP3W3517 62.067 18.578 26.741 0.00 0.00 WT1 +ATOM 10985 OH2 TIP3W3518 64.878 2.602 69.056 0.00 0.00 WT1 +ATOM 10986 H1 TIP3W3518 65.131 1.773 69.460 0.00 0.00 WT1 +ATOM 10987 H2 TIP3W3518 65.500 3.240 69.406 0.00 0.00 WT1 +ATOM 10988 OH2 TIP3W3519 13.481 47.430 27.361 0.00 0.00 WT1 +ATOM 10989 H1 TIP3W3519 12.549 47.630 27.275 0.00 0.00 WT1 +ATOM 10990 H2 TIP3W3519 13.836 47.560 26.482 0.00 0.00 WT1 +ATOM 10991 OH2 TIP3W3520 35.969 30.872 47.191 0.00 0.00 WT1 +ATOM 10992 H1 TIP3W3520 36.595 31.560 46.965 0.00 0.00 WT1 +ATOM 10993 H2 TIP3W3520 35.158 31.341 47.389 0.00 0.00 WT1 +ATOM 10994 OH2 TIP3W3521 30.263 60.066 65.135 0.00 0.00 WT1 +ATOM 10995 H1 TIP3W3521 29.665 60.142 64.391 0.00 0.00 WT1 +ATOM 10996 H2 TIP3W3521 31.077 60.468 64.830 0.00 0.00 WT1 +ATOM 10997 OH2 TIP3W3522 27.170 57.921 28.034 0.00 0.00 WT1 +ATOM 10998 H1 TIP3W3522 27.095 58.272 27.146 0.00 0.00 WT1 +ATOM 10999 H2 TIP3W3522 26.767 58.588 28.590 0.00 0.00 WT1 +ATOM 11000 OH2 TIP3W3523 58.512 69.274 39.458 0.00 0.00 WT1 +ATOM 11001 H1 TIP3W3523 58.031 68.492 39.186 0.00 0.00 WT1 +ATOM 11002 H2 TIP3W3523 58.305 69.372 40.387 0.00 0.00 WT1 +ATOM 11003 OH2 TIP3W3524 34.278 56.459 45.670 0.00 0.00 WT1 +ATOM 11004 H1 TIP3W3524 34.311 57.127 44.985 0.00 0.00 WT1 +ATOM 11005 H2 TIP3W3524 34.107 56.949 46.474 0.00 0.00 WT1 +ATOM 11006 OH2 TIP3W3525 18.244 42.230 43.431 0.00 0.00 WT1 +ATOM 11007 H1 TIP3W3525 17.926 43.132 43.396 0.00 0.00 WT1 +ATOM 11008 H2 TIP3W3525 18.293 42.029 44.366 0.00 0.00 WT1 +ATOM 11009 OH2 TIP3W3526 65.720 34.247 16.479 0.00 0.00 WT1 +ATOM 11010 H1 TIP3W3526 66.078 34.724 17.227 0.00 0.00 WT1 +ATOM 11011 H2 TIP3W3526 66.472 34.102 15.905 0.00 0.00 WT1 +ATOM 11012 OH2 TIP3W3527 8.761 41.676 68.419 0.00 0.00 WT1 +ATOM 11013 H1 TIP3W3527 8.071 41.371 67.830 0.00 0.00 WT1 +ATOM 11014 H2 TIP3W3527 8.502 42.568 68.651 0.00 0.00 WT1 +ATOM 11015 OH2 TIP3W3528 8.286 5.537 56.472 0.00 0.00 WT1 +ATOM 11016 H1 TIP3W3528 7.829 6.076 57.118 0.00 0.00 WT1 +ATOM 11017 H2 TIP3W3528 7.703 4.791 56.327 0.00 0.00 WT1 +ATOM 11018 OH2 TIP3W3529 21.795 25.555 61.639 0.00 0.00 WT1 +ATOM 11019 H1 TIP3W3529 22.369 25.142 62.284 0.00 0.00 WT1 +ATOM 11020 H2 TIP3W3529 20.924 25.521 62.035 0.00 0.00 WT1 +ATOM 11021 OH2 TIP3W3530 45.254 66.452 32.596 0.00 0.00 WT1 +ATOM 11022 H1 TIP3W3530 44.761 65.807 33.103 0.00 0.00 WT1 +ATOM 11023 H2 TIP3W3530 44.741 66.572 31.797 0.00 0.00 WT1 +ATOM 11024 OH2 TIP3W3531 13.473 20.627 31.144 0.00 0.00 WT1 +ATOM 11025 H1 TIP3W3531 13.301 21.333 30.520 0.00 0.00 WT1 +ATOM 11026 H2 TIP3W3531 13.623 19.855 30.598 0.00 0.00 WT1 +ATOM 11027 OH2 TIP3W3532 35.832 43.999 50.136 0.00 0.00 WT1 +ATOM 11028 H1 TIP3W3532 34.954 43.630 50.235 0.00 0.00 WT1 +ATOM 11029 H2 TIP3W3532 36.128 44.157 51.032 0.00 0.00 WT1 +ATOM 11030 OH2 TIP3W3533 4.875 36.189 37.157 0.00 0.00 WT1 +ATOM 11031 H1 TIP3W3533 4.305 35.982 36.416 0.00 0.00 WT1 +ATOM 11032 H2 TIP3W3533 5.477 36.852 36.818 0.00 0.00 WT1 +ATOM 11033 OH2 TIP3W3534 17.694 45.475 44.364 0.00 0.00 WT1 +ATOM 11034 H1 TIP3W3534 17.452 45.896 45.189 0.00 0.00 WT1 +ATOM 11035 H2 TIP3W3534 18.636 45.325 44.439 0.00 0.00 WT1 +ATOM 11036 OH2 TIP3W3535 23.212 54.768 27.266 0.00 0.00 WT1 +ATOM 11037 H1 TIP3W3535 22.303 55.037 27.131 0.00 0.00 WT1 +ATOM 11038 H2 TIP3W3535 23.719 55.573 27.156 0.00 0.00 WT1 +ATOM 11039 OH2 TIP3W3536 1.543 5.978 38.059 0.00 0.00 WT1 +ATOM 11040 H1 TIP3W3536 2.430 6.104 38.398 0.00 0.00 WT1 +ATOM 11041 H2 TIP3W3536 0.981 6.027 38.832 0.00 0.00 WT1 +ATOM 11042 OH2 TIP3W3537 68.135 11.020 26.404 0.00 0.00 WT1 +ATOM 11043 H1 TIP3W3537 68.343 10.280 26.974 0.00 0.00 WT1 +ATOM 11044 H2 TIP3W3537 67.268 10.816 26.053 0.00 0.00 WT1 +ATOM 11045 OH2 TIP3W3538 35.540 54.417 69.346 0.00 0.00 WT1 +ATOM 11046 H1 TIP3W3538 36.485 54.362 69.493 0.00 0.00 WT1 +ATOM 11047 H2 TIP3W3538 35.160 54.402 70.224 0.00 0.00 WT1 +ATOM 11048 OH2 TIP3W3539 68.486 45.811 46.290 0.00 0.00 WT1 +ATOM 11049 H1 TIP3W3539 69.195 45.764 45.648 0.00 0.00 WT1 +ATOM 11050 H2 TIP3W3539 68.908 45.614 47.126 0.00 0.00 WT1 +ATOM 11051 OH2 TIP3W3540 14.749 51.177 22.025 0.00 0.00 WT1 +ATOM 11052 H1 TIP3W3540 14.617 52.014 21.581 0.00 0.00 WT1 +ATOM 11053 H2 TIP3W3540 14.044 50.618 21.699 0.00 0.00 WT1 +ATOM 11054 OH2 TIP3W3541 37.387 28.015 19.841 0.00 0.00 WT1 +ATOM 11055 H1 TIP3W3541 37.740 27.499 20.566 0.00 0.00 WT1 +ATOM 11056 H2 TIP3W3541 37.314 27.394 19.117 0.00 0.00 WT1 +ATOM 11057 OH2 TIP3W3542 48.013 66.559 31.861 0.00 0.00 WT1 +ATOM 11058 H1 TIP3W3542 47.078 66.580 32.067 0.00 0.00 WT1 +ATOM 11059 H2 TIP3W3542 48.447 66.626 32.711 0.00 0.00 WT1 +ATOM 11060 OH2 TIP3W3543 67.089 68.720 48.519 0.00 0.00 WT1 +ATOM 11061 H1 TIP3W3543 67.782 69.175 48.040 0.00 0.00 WT1 +ATOM 11062 H2 TIP3W3543 66.376 69.357 48.572 0.00 0.00 WT1 +ATOM 11063 OH2 TIP3W3544 21.259 45.226 43.299 0.00 0.00 WT1 +ATOM 11064 H1 TIP3W3544 21.217 45.897 43.979 0.00 0.00 WT1 +ATOM 11065 H2 TIP3W3544 21.938 45.536 42.698 0.00 0.00 WT1 +ATOM 11066 OH2 TIP3W3545 67.834 11.667 7.771 0.00 0.00 WT1 +ATOM 11067 H1 TIP3W3545 68.716 11.999 7.936 0.00 0.00 WT1 +ATOM 11068 H2 TIP3W3545 67.942 11.043 7.054 0.00 0.00 WT1 +ATOM 11069 OH2 TIP3W3546 18.083 66.640 12.537 0.00 0.00 WT1 +ATOM 11070 H1 TIP3W3546 17.944 66.092 11.765 0.00 0.00 WT1 +ATOM 11071 H2 TIP3W3546 19.002 66.902 12.483 0.00 0.00 WT1 +ATOM 11072 OH2 TIP3W3547 27.411 19.974 60.601 0.00 0.00 WT1 +ATOM 11073 H1 TIP3W3547 27.754 20.530 59.901 0.00 0.00 WT1 +ATOM 11074 H2 TIP3W3547 26.881 20.563 61.137 0.00 0.00 WT1 +ATOM 11075 OH2 TIP3W3548 61.250 7.638 20.579 0.00 0.00 WT1 +ATOM 11076 H1 TIP3W3548 61.242 6.992 19.872 0.00 0.00 WT1 +ATOM 11077 H2 TIP3W3548 62.120 7.555 20.970 0.00 0.00 WT1 +ATOM 11078 OH2 TIP3W3549 28.735 69.362 7.412 0.00 0.00 WT1 +ATOM 11079 H1 TIP3W3549 28.697 70.144 7.962 0.00 0.00 WT1 +ATOM 11080 H2 TIP3W3549 29.605 68.996 7.575 0.00 0.00 WT1 +ATOM 11081 OH2 TIP3W3550 11.755 63.061 63.800 0.00 0.00 WT1 +ATOM 11082 H1 TIP3W3550 12.693 62.876 63.750 0.00 0.00 WT1 +ATOM 11083 H2 TIP3W3550 11.558 63.052 64.737 0.00 0.00 WT1 +ATOM 11084 OH2 TIP3W3551 59.673 15.166 11.253 0.00 0.00 WT1 +ATOM 11085 H1 TIP3W3551 60.130 14.353 11.468 0.00 0.00 WT1 +ATOM 11086 H2 TIP3W3551 59.770 15.253 10.305 0.00 0.00 WT1 +ATOM 11087 OH2 TIP3W3552 42.832 58.497 7.344 0.00 0.00 WT1 +ATOM 11088 H1 TIP3W3552 42.439 59.040 8.028 0.00 0.00 WT1 +ATOM 11089 H2 TIP3W3552 42.657 58.971 6.531 0.00 0.00 WT1 +ATOM 11090 OH2 TIP3W3553 66.430 26.638 52.968 0.00 0.00 WT1 +ATOM 11091 H1 TIP3W3553 67.030 26.343 53.653 0.00 0.00 WT1 +ATOM 11092 H2 TIP3W3553 65.604 26.798 53.424 0.00 0.00 WT1 +ATOM 11093 OH2 TIP3W3554 59.639 19.095 44.552 0.00 0.00 WT1 +ATOM 11094 H1 TIP3W3554 59.438 18.565 45.322 0.00 0.00 WT1 +ATOM 11095 H2 TIP3W3554 59.040 18.775 43.877 0.00 0.00 WT1 +ATOM 11096 OH2 TIP3W3555 15.075 30.171 63.350 0.00 0.00 WT1 +ATOM 11097 H1 TIP3W3555 15.043 30.876 62.703 0.00 0.00 WT1 +ATOM 11098 H2 TIP3W3555 14.158 29.976 63.538 0.00 0.00 WT1 +ATOM 11099 OH2 TIP3W3556 67.221 16.336 38.784 0.00 0.00 WT1 +ATOM 11100 H1 TIP3W3556 68.010 16.114 39.277 0.00 0.00 WT1 +ATOM 11101 H2 TIP3W3556 67.524 16.942 38.107 0.00 0.00 WT1 +ATOM 11102 OH2 TIP3W3557 5.344 68.241 27.928 0.00 0.00 WT1 +ATOM 11103 H1 TIP3W3557 5.240 67.382 27.520 0.00 0.00 WT1 +ATOM 11104 H2 TIP3W3557 5.174 68.087 28.858 0.00 0.00 WT1 +ATOM 11105 OH2 TIP3W3558 13.613 20.058 60.300 0.00 0.00 WT1 +ATOM 11106 H1 TIP3W3558 13.765 19.364 59.659 0.00 0.00 WT1 +ATOM 11107 H2 TIP3W3558 14.386 20.619 60.234 0.00 0.00 WT1 +ATOM 11108 OH2 TIP3W3559 6.778 55.663 50.051 0.00 0.00 WT1 +ATOM 11109 H1 TIP3W3559 5.837 55.788 49.932 0.00 0.00 WT1 +ATOM 11110 H2 TIP3W3559 7.180 56.358 49.530 0.00 0.00 WT1 +ATOM 11111 OH2 TIP3W3560 19.772 13.718 44.901 0.00 0.00 WT1 +ATOM 11112 H1 TIP3W3560 20.502 13.126 44.719 0.00 0.00 WT1 +ATOM 11113 H2 TIP3W3560 19.297 13.775 44.072 0.00 0.00 WT1 +ATOM 11114 OH2 TIP3W3561 14.162 42.631 64.245 0.00 0.00 WT1 +ATOM 11115 H1 TIP3W3561 13.281 42.363 63.984 0.00 0.00 WT1 +ATOM 11116 H2 TIP3W3561 14.316 43.446 63.766 0.00 0.00 WT1 +ATOM 11117 OH2 TIP3W3562 18.713 53.923 44.656 0.00 0.00 WT1 +ATOM 11118 H1 TIP3W3562 18.705 53.794 43.707 0.00 0.00 WT1 +ATOM 11119 H2 TIP3W3562 18.906 54.854 44.770 0.00 0.00 WT1 +ATOM 11120 OH2 TIP3W3563 16.710 54.603 22.413 0.00 0.00 WT1 +ATOM 11121 H1 TIP3W3563 17.411 55.198 22.681 0.00 0.00 WT1 +ATOM 11122 H2 TIP3W3563 17.166 53.826 22.090 0.00 0.00 WT1 +ATOM 11123 OH2 TIP3W3564 50.531 9.479 65.524 0.00 0.00 WT1 +ATOM 11124 H1 TIP3W3564 50.516 8.523 65.476 0.00 0.00 WT1 +ATOM 11125 H2 TIP3W3564 51.375 9.686 65.926 0.00 0.00 WT1 +ATOM 11126 OH2 TIP3W3565 34.101 62.536 29.108 0.00 0.00 WT1 +ATOM 11127 H1 TIP3W3565 34.434 62.288 28.245 0.00 0.00 WT1 +ATOM 11128 H2 TIP3W3565 33.358 63.110 28.923 0.00 0.00 WT1 +ATOM 11129 OH2 TIP3W3566 26.179 59.319 46.009 0.00 0.00 WT1 +ATOM 11130 H1 TIP3W3566 25.966 58.387 45.989 0.00 0.00 WT1 +ATOM 11131 H2 TIP3W3566 26.561 59.497 45.150 0.00 0.00 WT1 +ATOM 11132 OH2 TIP3W3567 29.628 11.984 9.252 0.00 0.00 WT1 +ATOM 11133 H1 TIP3W3567 29.646 11.054 9.477 0.00 0.00 WT1 +ATOM 11134 H2 TIP3W3567 30.508 12.169 8.923 0.00 0.00 WT1 +ATOM 11135 OH2 TIP3W3568 41.670 2.865 61.167 0.00 0.00 WT1 +ATOM 11136 H1 TIP3W3568 42.102 3.366 61.858 0.00 0.00 WT1 +ATOM 11137 H2 TIP3W3568 42.236 2.973 60.402 0.00 0.00 WT1 +ATOM 11138 OH2 TIP3W3569 24.552 2.615 26.451 0.00 0.00 WT1 +ATOM 11139 H1 TIP3W3569 24.402 3.116 27.252 0.00 0.00 WT1 +ATOM 11140 H2 TIP3W3569 23.803 2.021 26.395 0.00 0.00 WT1 +ATOM 11141 OH2 TIP3W3570 70.598 6.093 67.295 0.00 0.00 WT1 +ATOM 11142 H1 TIP3W3570 70.848 7.013 67.202 0.00 0.00 WT1 +ATOM 11143 H2 TIP3W3570 70.533 5.957 68.240 0.00 0.00 WT1 +ATOM 11144 OH2 TIP3W3571 33.954 60.857 41.161 0.00 0.00 WT1 +ATOM 11145 H1 TIP3W3571 34.018 60.415 40.315 0.00 0.00 WT1 +ATOM 11146 H2 TIP3W3571 34.844 60.834 41.512 0.00 0.00 WT1 +ATOM 11147 OH2 TIP3W3572 19.966 3.400 14.122 0.00 0.00 WT1 +ATOM 11148 H1 TIP3W3572 20.690 3.516 14.738 0.00 0.00 WT1 +ATOM 11149 H2 TIP3W3572 20.157 2.572 13.682 0.00 0.00 WT1 +ATOM 11150 OH2 TIP3W3573 30.393 54.280 18.665 0.00 0.00 WT1 +ATOM 11151 H1 TIP3W3573 30.061 55.178 18.694 0.00 0.00 WT1 +ATOM 11152 H2 TIP3W3573 30.903 54.239 17.856 0.00 0.00 WT1 +ATOM 11153 OH2 TIP3W3574 63.674 61.440 17.866 0.00 0.00 WT1 +ATOM 11154 H1 TIP3W3574 64.184 62.122 18.303 0.00 0.00 WT1 +ATOM 11155 H2 TIP3W3574 62.857 61.874 17.617 0.00 0.00 WT1 +ATOM 11156 OH2 TIP3W3575 30.996 47.087 47.905 0.00 0.00 WT1 +ATOM 11157 H1 TIP3W3575 31.194 46.156 47.804 0.00 0.00 WT1 +ATOM 11158 H2 TIP3W3575 31.635 47.401 48.545 0.00 0.00 WT1 +ATOM 11159 OH2 TIP3W3576 60.001 16.992 13.278 0.00 0.00 WT1 +ATOM 11160 H1 TIP3W3576 59.982 16.552 12.428 0.00 0.00 WT1 +ATOM 11161 H2 TIP3W3576 59.519 16.407 13.862 0.00 0.00 WT1 +ATOM 11162 OH2 TIP3W3577 38.801 39.574 7.726 0.00 0.00 WT1 +ATOM 11163 H1 TIP3W3577 38.666 38.741 8.178 0.00 0.00 WT1 +ATOM 11164 H2 TIP3W3577 38.194 39.547 6.986 0.00 0.00 WT1 +ATOM 11165 OH2 TIP3W3578 65.483 45.013 64.809 0.00 0.00 WT1 +ATOM 11166 H1 TIP3W3578 65.975 44.965 65.629 0.00 0.00 WT1 +ATOM 11167 H2 TIP3W3578 65.106 45.893 64.807 0.00 0.00 WT1 +ATOM 11168 OH2 TIP3W3579 11.633 57.061 15.124 0.00 0.00 WT1 +ATOM 11169 H1 TIP3W3579 11.951 57.309 15.992 0.00 0.00 WT1 +ATOM 11170 H2 TIP3W3579 11.159 57.832 14.812 0.00 0.00 WT1 +ATOM 11171 OH2 TIP3W3580 3.254 9.070 47.268 0.00 0.00 WT1 +ATOM 11172 H1 TIP3W3580 3.776 8.337 46.942 0.00 0.00 WT1 +ATOM 11173 H2 TIP3W3580 2.369 8.896 46.946 0.00 0.00 WT1 +ATOM 11174 OH2 TIP3W3581 63.855 48.878 5.784 0.00 0.00 WT1 +ATOM 11175 H1 TIP3W3581 64.750 49.204 5.686 0.00 0.00 WT1 +ATOM 11176 H2 TIP3W3581 63.649 49.019 6.708 0.00 0.00 WT1 +ATOM 11177 OH2 TIP3W3582 55.284 2.348 47.905 0.00 0.00 WT1 +ATOM 11178 H1 TIP3W3582 54.867 1.488 47.850 0.00 0.00 WT1 +ATOM 11179 H2 TIP3W3582 55.247 2.574 48.835 0.00 0.00 WT1 +ATOM 11180 OH2 TIP3W3583 37.910 15.876 1.660 0.00 0.00 WT1 +ATOM 11181 H1 TIP3W3583 38.590 15.208 1.573 0.00 0.00 WT1 +ATOM 11182 H2 TIP3W3583 37.423 15.830 0.837 0.00 0.00 WT1 +ATOM 11183 OH2 TIP3W3584 3.919 22.131 36.474 0.00 0.00 WT1 +ATOM 11184 H1 TIP3W3584 3.785 22.750 37.192 0.00 0.00 WT1 +ATOM 11185 H2 TIP3W3584 3.930 22.675 35.687 0.00 0.00 WT1 +ATOM 11186 OH2 TIP3W3585 23.429 20.247 11.595 0.00 0.00 WT1 +ATOM 11187 H1 TIP3W3585 23.369 20.687 10.746 0.00 0.00 WT1 +ATOM 11188 H2 TIP3W3585 23.777 20.914 12.186 0.00 0.00 WT1 +ATOM 11189 OH2 TIP3W3586 22.359 10.399 41.834 0.00 0.00 WT1 +ATOM 11190 H1 TIP3W3586 23.248 10.747 41.900 0.00 0.00 WT1 +ATOM 11191 H2 TIP3W3586 22.168 10.405 40.896 0.00 0.00 WT1 +ATOM 11192 OH2 TIP3W3587 23.090 68.724 60.387 0.00 0.00 WT1 +ATOM 11193 H1 TIP3W3587 22.598 67.916 60.243 0.00 0.00 WT1 +ATOM 11194 H2 TIP3W3587 22.421 69.407 60.434 0.00 0.00 WT1 +ATOM 11195 OH2 TIP3W3588 23.149 64.387 22.665 0.00 0.00 WT1 +ATOM 11196 H1 TIP3W3588 22.398 63.796 22.612 0.00 0.00 WT1 +ATOM 11197 H2 TIP3W3588 23.323 64.469 23.603 0.00 0.00 WT1 +ATOM 11198 OH2 TIP3W3589 2.070 3.998 3.395 0.00 0.00 WT1 +ATOM 11199 H1 TIP3W3589 2.395 3.215 3.841 0.00 0.00 WT1 +ATOM 11200 H2 TIP3W3589 2.790 4.625 3.457 0.00 0.00 WT1 +ATOM 11201 OH2 TIP3W3590 61.513 55.298 0.520 0.00 0.00 WT1 +ATOM 11202 H1 TIP3W3590 61.377 56.051 -0.055 0.00 0.00 WT1 +ATOM 11203 H2 TIP3W3590 61.763 55.680 1.361 0.00 0.00 WT1 +ATOM 11204 OH2 TIP3W3591 17.677 3.135 59.538 0.00 0.00 WT1 +ATOM 11205 H1 TIP3W3591 17.010 2.889 60.179 0.00 0.00 WT1 +ATOM 11206 H2 TIP3W3591 18.505 3.058 60.012 0.00 0.00 WT1 +ATOM 11207 OH2 TIP3W3592 55.685 17.116 53.867 0.00 0.00 WT1 +ATOM 11208 H1 TIP3W3592 55.684 16.625 53.045 0.00 0.00 WT1 +ATOM 11209 H2 TIP3W3592 55.707 16.444 54.548 0.00 0.00 WT1 +ATOM 11210 OH2 TIP3W3593 33.880 65.060 68.280 0.00 0.00 WT1 +ATOM 11211 H1 TIP3W3593 34.365 65.753 67.832 0.00 0.00 WT1 +ATOM 11212 H2 TIP3W3593 34.556 64.523 68.694 0.00 0.00 WT1 +ATOM 11213 OH2 TIP3W3594 28.222 51.063 28.562 0.00 0.00 WT1 +ATOM 11214 H1 TIP3W3594 27.288 51.261 28.493 0.00 0.00 WT1 +ATOM 11215 H2 TIP3W3594 28.353 50.842 29.484 0.00 0.00 WT1 +ATOM 11216 OH2 TIP3W3595 65.208 6.394 24.267 0.00 0.00 WT1 +ATOM 11217 H1 TIP3W3595 65.997 6.293 24.799 0.00 0.00 WT1 +ATOM 11218 H2 TIP3W3595 65.473 6.115 23.390 0.00 0.00 WT1 +ATOM 11219 OH2 TIP3W3596 55.460 1.079 7.434 0.00 0.00 WT1 +ATOM 11220 H1 TIP3W3596 54.523 1.097 7.240 0.00 0.00 WT1 +ATOM 11221 H2 TIP3W3596 55.859 1.601 6.738 0.00 0.00 WT1 +ATOM 11222 OH2 TIP3W3597 63.624 17.011 44.165 0.00 0.00 WT1 +ATOM 11223 H1 TIP3W3597 64.499 17.384 44.264 0.00 0.00 WT1 +ATOM 11224 H2 TIP3W3597 63.737 16.292 43.543 0.00 0.00 WT1 +ATOM 11225 OH2 TIP3W3598 62.494 12.948 24.340 0.00 0.00 WT1 +ATOM 11226 H1 TIP3W3598 62.757 12.736 25.236 0.00 0.00 WT1 +ATOM 11227 H2 TIP3W3598 62.204 12.114 23.971 0.00 0.00 WT1 +ATOM 11228 OH2 TIP3W3599 64.890 19.016 41.098 0.00 0.00 WT1 +ATOM 11229 H1 TIP3W3599 64.172 18.602 41.576 0.00 0.00 WT1 +ATOM 11230 H2 TIP3W3599 64.508 19.263 40.256 0.00 0.00 WT1 +ATOM 11231 OH2 TIP3W3600 19.369 69.706 47.770 0.00 0.00 WT1 +ATOM 11232 H1 TIP3W3600 19.441 70.617 48.054 0.00 0.00 WT1 +ATOM 11233 H2 TIP3W3600 19.437 69.197 48.578 0.00 0.00 WT1 +ATOM 11234 OH2 TIP3W3601 57.049 59.010 21.668 0.00 0.00 WT1 +ATOM 11235 H1 TIP3W3601 56.300 58.458 21.895 0.00 0.00 WT1 +ATOM 11236 H2 TIP3W3601 57.381 59.322 22.509 0.00 0.00 WT1 +ATOM 11237 OH2 TIP3W3602 56.728 22.618 19.749 0.00 0.00 WT1 +ATOM 11238 H1 TIP3W3602 56.251 22.947 18.987 0.00 0.00 WT1 +ATOM 11239 H2 TIP3W3602 56.534 21.681 19.768 0.00 0.00 WT1 +ATOM 11240 OH2 TIP3W3603 29.003 15.944 18.055 0.00 0.00 WT1 +ATOM 11241 H1 TIP3W3603 28.904 14.995 18.127 0.00 0.00 WT1 +ATOM 11242 H2 TIP3W3603 28.400 16.196 17.355 0.00 0.00 WT1 +ATOM 11243 OH2 TIP3W3604 28.564 59.098 16.273 0.00 0.00 WT1 +ATOM 11244 H1 TIP3W3604 28.400 58.160 16.176 0.00 0.00 WT1 +ATOM 11245 H2 TIP3W3604 27.773 59.516 15.932 0.00 0.00 WT1 +ATOM 11246 OH2 TIP3W3605 5.785 54.420 8.847 0.00 0.00 WT1 +ATOM 11247 H1 TIP3W3605 5.946 54.967 9.616 0.00 0.00 WT1 +ATOM 11248 H2 TIP3W3605 5.981 53.531 9.140 0.00 0.00 WT1 +ATOM 11249 OH2 TIP3W3606 38.604 50.231 69.940 0.00 0.00 WT1 +ATOM 11250 H1 TIP3W3606 39.425 50.696 70.102 0.00 0.00 WT1 +ATOM 11251 H2 TIP3W3606 37.954 50.705 70.458 0.00 0.00 WT1 +ATOM 11252 OH2 TIP3W3607 11.159 9.095 8.629 0.00 0.00 WT1 +ATOM 11253 H1 TIP3W3607 11.534 9.416 9.449 0.00 0.00 WT1 +ATOM 11254 H2 TIP3W3607 10.400 9.657 8.476 0.00 0.00 WT1 +ATOM 11255 OH2 TIP3W3608 39.040 8.120 56.168 0.00 0.00 WT1 +ATOM 11256 H1 TIP3W3608 38.233 8.304 56.648 0.00 0.00 WT1 +ATOM 11257 H2 TIP3W3608 38.839 7.340 55.651 0.00 0.00 WT1 +ATOM 11258 OH2 TIP3W3609 54.040 53.437 50.452 0.00 0.00 WT1 +ATOM 11259 H1 TIP3W3609 54.831 53.826 50.825 0.00 0.00 WT1 +ATOM 11260 H2 TIP3W3609 53.782 52.766 51.084 0.00 0.00 WT1 +ATOM 11261 OH2 TIP3W3610 29.727 53.443 28.343 0.00 0.00 WT1 +ATOM 11262 H1 TIP3W3610 29.521 52.524 28.173 0.00 0.00 WT1 +ATOM 11263 H2 TIP3W3610 28.876 53.882 28.348 0.00 0.00 WT1 +ATOM 11264 OH2 TIP3W3611 45.128 22.189 8.179 0.00 0.00 WT1 +ATOM 11265 H1 TIP3W3611 45.113 22.159 7.222 0.00 0.00 WT1 +ATOM 11266 H2 TIP3W3611 45.911 22.697 8.391 0.00 0.00 WT1 +ATOM 11267 OH2 TIP3W3612 42.533 1.941 54.943 0.00 0.00 WT1 +ATOM 11268 H1 TIP3W3612 43.297 1.379 55.070 0.00 0.00 WT1 +ATOM 11269 H2 TIP3W3612 42.107 1.965 55.801 0.00 0.00 WT1 +ATOM 11270 OH2 TIP3W3613 66.456 68.761 60.189 0.00 0.00 WT1 +ATOM 11271 H1 TIP3W3613 65.520 68.952 60.138 0.00 0.00 WT1 +ATOM 11272 H2 TIP3W3613 66.544 68.191 60.953 0.00 0.00 WT1 +ATOM 11273 OH2 TIP3W3614 27.298 25.928 62.360 0.00 0.00 WT1 +ATOM 11274 H1 TIP3W3614 26.866 26.758 62.161 0.00 0.00 WT1 +ATOM 11275 H2 TIP3W3614 26.999 25.331 61.673 0.00 0.00 WT1 +ATOM 11276 OH2 TIP3W3615 63.070 6.277 59.220 0.00 0.00 WT1 +ATOM 11277 H1 TIP3W3615 63.675 7.019 59.218 0.00 0.00 WT1 +ATOM 11278 H2 TIP3W3615 63.617 5.521 59.010 0.00 0.00 WT1 +ATOM 11279 OH2 TIP3W3616 55.684 36.735 28.627 0.00 0.00 WT1 +ATOM 11280 H1 TIP3W3616 55.819 37.639 28.342 0.00 0.00 WT1 +ATOM 11281 H2 TIP3W3616 55.077 36.802 29.363 0.00 0.00 WT1 +ATOM 11282 OH2 TIP3W3617 2.318 29.676 30.712 0.00 0.00 WT1 +ATOM 11283 H1 TIP3W3617 2.723 29.569 31.573 0.00 0.00 WT1 +ATOM 11284 H2 TIP3W3617 1.408 29.407 30.840 0.00 0.00 WT1 +ATOM 11285 OH2 TIP3W3618 30.727 7.433 31.712 0.00 0.00 WT1 +ATOM 11286 H1 TIP3W3618 30.001 8.005 31.463 0.00 0.00 WT1 +ATOM 11287 H2 TIP3W3618 31.410 7.616 31.067 0.00 0.00 WT1 +ATOM 11288 OH2 TIP3W3619 6.003 68.811 68.054 0.00 0.00 WT1 +ATOM 11289 H1 TIP3W3619 5.588 69.561 68.480 0.00 0.00 WT1 +ATOM 11290 H2 TIP3W3619 6.114 68.169 68.754 0.00 0.00 WT1 +ATOM 11291 OH2 TIP3W3620 18.003 30.384 55.427 0.00 0.00 WT1 +ATOM 11292 H1 TIP3W3620 18.850 30.785 55.232 0.00 0.00 WT1 +ATOM 11293 H2 TIP3W3620 18.214 29.637 55.987 0.00 0.00 WT1 +ATOM 11294 OH2 TIP3W3621 48.376 26.175 53.216 0.00 0.00 WT1 +ATOM 11295 H1 TIP3W3621 48.819 25.775 53.964 0.00 0.00 WT1 +ATOM 11296 H2 TIP3W3621 47.929 25.446 52.785 0.00 0.00 WT1 +ATOM 11297 OH2 TIP3W3622 30.666 39.814 1.373 0.00 0.00 WT1 +ATOM 11298 H1 TIP3W3622 30.184 40.144 2.132 0.00 0.00 WT1 +ATOM 11299 H2 TIP3W3622 30.254 40.243 0.623 0.00 0.00 WT1 +ATOM 11300 OH2 TIP3W3623 27.116 56.579 61.322 0.00 0.00 WT1 +ATOM 11301 H1 TIP3W3623 26.717 56.779 62.169 0.00 0.00 WT1 +ATOM 11302 H2 TIP3W3623 27.431 55.680 61.411 0.00 0.00 WT1 +ATOM 11303 OH2 TIP3W3624 11.015 67.313 46.101 0.00 0.00 WT1 +ATOM 11304 H1 TIP3W3624 11.464 66.635 45.596 0.00 0.00 WT1 +ATOM 11305 H2 TIP3W3624 11.206 68.127 45.634 0.00 0.00 WT1 +ATOM 11306 OH2 TIP3W3625 45.650 33.590 1.406 0.00 0.00 WT1 +ATOM 11307 H1 TIP3W3625 44.722 33.406 1.255 0.00 0.00 WT1 +ATOM 11308 H2 TIP3W3625 45.885 33.043 2.155 0.00 0.00 WT1 +ATOM 11309 OH2 TIP3W3626 62.229 56.125 25.343 0.00 0.00 WT1 +ATOM 11310 H1 TIP3W3626 62.889 55.625 25.824 0.00 0.00 WT1 +ATOM 11311 H2 TIP3W3626 62.713 56.529 24.623 0.00 0.00 WT1 +ATOM 11312 OH2 TIP3W3627 14.915 47.507 25.073 0.00 0.00 WT1 +ATOM 11313 H1 TIP3W3627 14.877 48.420 24.788 0.00 0.00 WT1 +ATOM 11314 H2 TIP3W3627 15.838 47.358 25.277 0.00 0.00 WT1 +ATOM 11315 OH2 TIP3W3628 67.081 32.115 43.953 0.00 0.00 WT1 +ATOM 11316 H1 TIP3W3628 66.796 32.943 43.566 0.00 0.00 WT1 +ATOM 11317 H2 TIP3W3628 66.270 31.627 44.100 0.00 0.00 WT1 +ATOM 11318 OH2 TIP3W3629 66.357 23.665 26.154 0.00 0.00 WT1 +ATOM 11319 H1 TIP3W3629 66.982 23.971 26.811 0.00 0.00 WT1 +ATOM 11320 H2 TIP3W3629 65.896 22.942 26.580 0.00 0.00 WT1 +ATOM 11321 OH2 TIP3W3630 52.708 46.450 61.977 0.00 0.00 WT1 +ATOM 11322 H1 TIP3W3630 52.269 47.161 61.510 0.00 0.00 WT1 +ATOM 11323 H2 TIP3W3630 52.657 45.703 61.379 0.00 0.00 WT1 +ATOM 11324 OH2 TIP3W3631 61.243 17.269 9.492 0.00 0.00 WT1 +ATOM 11325 H1 TIP3W3631 61.758 17.644 8.778 0.00 0.00 WT1 +ATOM 11326 H2 TIP3W3631 61.707 17.532 10.287 0.00 0.00 WT1 +ATOM 11327 OH2 TIP3W3632 41.355 15.484 55.957 0.00 0.00 WT1 +ATOM 11328 H1 TIP3W3632 41.606 14.718 56.474 0.00 0.00 WT1 +ATOM 11329 H2 TIP3W3632 41.928 15.453 55.190 0.00 0.00 WT1 +ATOM 11330 OH2 TIP3W3633 23.685 52.260 52.601 0.00 0.00 WT1 +ATOM 11331 H1 TIP3W3633 23.239 51.413 52.627 0.00 0.00 WT1 +ATOM 11332 H2 TIP3W3633 23.090 52.830 52.115 0.00 0.00 WT1 +ATOM 11333 OH2 TIP3W3634 48.354 0.938 53.616 0.00 0.00 WT1 +ATOM 11334 H1 TIP3W3634 48.740 1.633 53.083 0.00 0.00 WT1 +ATOM 11335 H2 TIP3W3634 47.409 1.062 53.526 0.00 0.00 WT1 +ATOM 11336 OH2 TIP3W3635 25.590 23.550 1.650 0.00 0.00 WT1 +ATOM 11337 H1 TIP3W3635 25.982 23.865 2.464 0.00 0.00 WT1 +ATOM 11338 H2 TIP3W3635 26.332 23.426 1.058 0.00 0.00 WT1 +ATOM 11339 OH2 TIP3W3636 1.499 26.234 37.863 0.00 0.00 WT1 +ATOM 11340 H1 TIP3W3636 2.292 25.877 37.462 0.00 0.00 WT1 +ATOM 11341 H2 TIP3W3636 1.184 25.534 38.435 0.00 0.00 WT1 +ATOM 11342 OH2 TIP3W3637 59.630 21.533 34.540 0.00 0.00 WT1 +ATOM 11343 H1 TIP3W3637 59.269 22.414 34.641 0.00 0.00 WT1 +ATOM 11344 H2 TIP3W3637 60.449 21.552 35.035 0.00 0.00 WT1 +ATOM 11345 OH2 TIP3W3638 35.414 18.830 35.923 0.00 0.00 WT1 +ATOM 11346 H1 TIP3W3638 36.006 19.557 36.114 0.00 0.00 WT1 +ATOM 11347 H2 TIP3W3638 34.787 18.835 36.647 0.00 0.00 WT1 +ATOM 11348 OH2 TIP3W3639 53.999 57.020 46.796 0.00 0.00 WT1 +ATOM 11349 H1 TIP3W3639 54.715 56.384 46.795 0.00 0.00 WT1 +ATOM 11350 H2 TIP3W3639 54.435 57.872 46.770 0.00 0.00 WT1 +ATOM 11351 OH2 TIP3W3640 50.002 36.391 17.781 0.00 0.00 WT1 +ATOM 11352 H1 TIP3W3640 50.844 36.327 18.232 0.00 0.00 WT1 +ATOM 11353 H2 TIP3W3640 49.761 35.484 17.592 0.00 0.00 WT1 +ATOM 11354 OH2 TIP3W3641 34.177 63.203 31.834 0.00 0.00 WT1 +ATOM 11355 H1 TIP3W3641 34.217 62.461 32.437 0.00 0.00 WT1 +ATOM 11356 H2 TIP3W3641 34.052 62.805 30.972 0.00 0.00 WT1 +ATOM 11357 OH2 TIP3W3642 45.587 53.554 15.185 0.00 0.00 WT1 +ATOM 11358 H1 TIP3W3642 46.411 53.707 15.648 0.00 0.00 WT1 +ATOM 11359 H2 TIP3W3642 45.658 54.082 14.389 0.00 0.00 WT1 +ATOM 11360 OH2 TIP3W3643 67.447 60.938 37.973 0.00 0.00 WT1 +ATOM 11361 H1 TIP3W3643 67.186 60.032 37.807 0.00 0.00 WT1 +ATOM 11362 H2 TIP3W3643 66.699 61.460 37.682 0.00 0.00 WT1 +ATOM 11363 OH2 TIP3W3644 24.205 53.114 60.706 0.00 0.00 WT1 +ATOM 11364 H1 TIP3W3644 24.113 52.397 60.080 0.00 0.00 WT1 +ATOM 11365 H2 TIP3W3644 24.605 53.823 60.202 0.00 0.00 WT1 +ATOM 11366 OH2 TIP3W3646 62.923 51.406 67.386 0.00 0.00 WT1 +ATOM 11367 H1 TIP3W3646 63.353 50.592 67.649 0.00 0.00 WT1 +ATOM 11368 H2 TIP3W3646 63.201 52.047 68.041 0.00 0.00 WT1 +ATOM 11369 OH2 TIP3W3647 25.113 1.358 60.887 0.00 0.00 WT1 +ATOM 11370 H1 TIP3W3647 25.249 0.436 61.108 0.00 0.00 WT1 +ATOM 11371 H2 TIP3W3647 25.915 1.794 61.177 0.00 0.00 WT1 +ATOM 11372 OH2 TIP3W3648 32.529 13.529 48.567 0.00 0.00 WT1 +ATOM 11373 H1 TIP3W3648 31.874 14.029 48.081 0.00 0.00 WT1 +ATOM 11374 H2 TIP3W3648 32.856 14.140 49.227 0.00 0.00 WT1 +ATOM 11375 OH2 TIP3W3649 44.196 54.857 17.551 0.00 0.00 WT1 +ATOM 11376 H1 TIP3W3649 43.981 55.151 16.666 0.00 0.00 WT1 +ATOM 11377 H2 TIP3W3649 44.819 54.142 17.422 0.00 0.00 WT1 +ATOM 11378 OH2 TIP3W3650 46.894 53.310 43.702 0.00 0.00 WT1 +ATOM 11379 H1 TIP3W3650 47.641 53.118 43.135 0.00 0.00 WT1 +ATOM 11380 H2 TIP3W3650 47.203 54.010 44.277 0.00 0.00 WT1 +ATOM 11381 OH2 TIP3W3651 67.096 10.918 48.500 0.00 0.00 WT1 +ATOM 11382 H1 TIP3W3651 66.760 11.585 49.099 0.00 0.00 WT1 +ATOM 11383 H2 TIP3W3651 67.076 10.107 49.008 0.00 0.00 WT1 +ATOM 11384 OH2 TIP3W3652 26.284 46.804 15.039 0.00 0.00 WT1 +ATOM 11385 H1 TIP3W3652 27.038 46.501 15.545 0.00 0.00 WT1 +ATOM 11386 H2 TIP3W3652 26.351 47.758 15.057 0.00 0.00 WT1 +ATOM 11387 OH2 TIP3W3653 19.224 66.018 2.163 0.00 0.00 WT1 +ATOM 11388 H1 TIP3W3653 19.947 66.555 1.838 0.00 0.00 WT1 +ATOM 11389 H2 TIP3W3653 19.077 66.328 3.056 0.00 0.00 WT1 +ATOM 11390 OH2 TIP3W3654 51.805 63.957 15.559 0.00 0.00 WT1 +ATOM 11391 H1 TIP3W3654 52.437 64.482 15.069 0.00 0.00 WT1 +ATOM 11392 H2 TIP3W3654 51.077 64.556 15.730 0.00 0.00 WT1 +ATOM 11393 OH2 TIP3W3655 69.182 61.411 18.572 0.00 0.00 WT1 +ATOM 11394 H1 TIP3W3655 69.793 62.101 18.314 0.00 0.00 WT1 +ATOM 11395 H2 TIP3W3655 68.948 61.624 19.475 0.00 0.00 WT1 +ATOM 11396 OH2 TIP3W3656 19.373 57.853 51.968 0.00 0.00 WT1 +ATOM 11397 H1 TIP3W3656 20.077 58.412 51.640 0.00 0.00 WT1 +ATOM 11398 H2 TIP3W3656 19.619 57.661 52.873 0.00 0.00 WT1 +ATOM 11399 OH2 TIP3W3657 3.057 58.115 31.977 0.00 0.00 WT1 +ATOM 11400 H1 TIP3W3657 3.761 58.755 31.873 0.00 0.00 WT1 +ATOM 11401 H2 TIP3W3657 3.457 57.278 31.739 0.00 0.00 WT1 +ATOM 11402 OH2 TIP3W3658 63.961 12.434 36.739 0.00 0.00 WT1 +ATOM 11403 H1 TIP3W3658 64.344 12.135 37.564 0.00 0.00 WT1 +ATOM 11404 H2 TIP3W3658 63.618 11.639 36.332 0.00 0.00 WT1 +ATOM 11405 OH2 TIP3W3659 10.427 50.088 39.169 0.00 0.00 WT1 +ATOM 11406 H1 TIP3W3659 9.920 49.773 38.421 0.00 0.00 WT1 +ATOM 11407 H2 TIP3W3659 11.312 50.208 38.826 0.00 0.00 WT1 +ATOM 11408 OH2 TIP3W3660 44.478 64.273 51.671 0.00 0.00 WT1 +ATOM 11409 H1 TIP3W3660 44.215 64.566 50.798 0.00 0.00 WT1 +ATOM 11410 H2 TIP3W3660 44.521 65.075 52.190 0.00 0.00 WT1 +ATOM 11411 OH2 TIP3W3661 22.620 2.628 49.022 0.00 0.00 WT1 +ATOM 11412 H1 TIP3W3661 22.379 3.499 48.709 0.00 0.00 WT1 +ATOM 11413 H2 TIP3W3661 22.693 2.099 48.227 0.00 0.00 WT1 +ATOM 11414 OH2 TIP3W3662 29.607 35.787 16.128 0.00 0.00 WT1 +ATOM 11415 H1 TIP3W3662 29.143 35.975 15.312 0.00 0.00 WT1 +ATOM 11416 H2 TIP3W3662 30.453 35.438 15.848 0.00 0.00 WT1 +ATOM 11417 OH2 TIP3W3663 10.856 38.441 66.338 0.00 0.00 WT1 +ATOM 11418 H1 TIP3W3663 10.486 37.977 67.089 0.00 0.00 WT1 +ATOM 11419 H2 TIP3W3663 11.147 39.280 66.694 0.00 0.00 WT1 +ATOM 11420 OH2 TIP3W3665 13.537 62.165 66.723 0.00 0.00 WT1 +ATOM 11421 H1 TIP3W3665 12.628 61.943 66.923 0.00 0.00 WT1 +ATOM 11422 H2 TIP3W3665 13.540 63.120 66.648 0.00 0.00 WT1 +ATOM 11423 OH2 TIP3W3666 63.023 16.833 62.195 0.00 0.00 WT1 +ATOM 11424 H1 TIP3W3666 63.738 17.294 61.758 0.00 0.00 WT1 +ATOM 11425 H2 TIP3W3666 63.450 16.324 62.884 0.00 0.00 WT1 +ATOM 11426 OH2 TIP3W3667 18.816 3.554 56.164 0.00 0.00 WT1 +ATOM 11427 H1 TIP3W3667 18.929 3.835 57.072 0.00 0.00 WT1 +ATOM 11428 H2 TIP3W3667 19.682 3.656 55.771 0.00 0.00 WT1 +ATOM 11429 OH2 TIP3W3668 42.773 22.005 2.578 0.00 0.00 WT1 +ATOM 11430 H1 TIP3W3668 42.263 21.198 2.508 0.00 0.00 WT1 +ATOM 11431 H2 TIP3W3668 43.024 22.051 3.501 0.00 0.00 WT1 +ATOM 11432 OH2 TIP3W3670 4.465 4.058 30.493 0.00 0.00 WT1 +ATOM 11433 H1 TIP3W3670 5.335 4.229 30.853 0.00 0.00 WT1 +ATOM 11434 H2 TIP3W3670 3.965 4.852 30.685 0.00 0.00 WT1 +ATOM 11435 OH2 TIP3W3671 26.839 56.861 52.238 0.00 0.00 WT1 +ATOM 11436 H1 TIP3W3671 26.646 56.899 51.301 0.00 0.00 WT1 +ATOM 11437 H2 TIP3W3671 26.578 57.719 52.571 0.00 0.00 WT1 +ATOM 11438 OH2 TIP3W3672 58.334 63.260 12.529 0.00 0.00 WT1 +ATOM 11439 H1 TIP3W3672 58.410 64.107 12.089 0.00 0.00 WT1 +ATOM 11440 H2 TIP3W3672 58.385 63.468 13.462 0.00 0.00 WT1 +ATOM 11441 OH2 TIP3W3673 49.126 45.218 66.645 0.00 0.00 WT1 +ATOM 11442 H1 TIP3W3673 49.224 44.627 65.899 0.00 0.00 WT1 +ATOM 11443 H2 TIP3W3673 48.705 44.685 67.320 0.00 0.00 WT1 +ATOM 11444 OH2 TIP3W3674 60.063 32.173 69.681 0.00 0.00 WT1 +ATOM 11445 H1 TIP3W3674 59.417 31.650 69.206 0.00 0.00 WT1 +ATOM 11446 H2 TIP3W3674 60.027 31.842 70.578 0.00 0.00 WT1 +ATOM 11447 OH2 TIP3W3675 22.027 43.829 66.604 0.00 0.00 WT1 +ATOM 11448 H1 TIP3W3675 22.390 43.475 67.416 0.00 0.00 WT1 +ATOM 11449 H2 TIP3W3675 22.374 44.720 66.555 0.00 0.00 WT1 +ATOM 11450 OH2 TIP3W3676 9.774 20.219 37.221 0.00 0.00 WT1 +ATOM 11451 H1 TIP3W3676 8.944 20.696 37.258 0.00 0.00 WT1 +ATOM 11452 H2 TIP3W3676 9.867 19.832 38.092 0.00 0.00 WT1 +ATOM 11453 OH2 TIP3W3677 29.747 26.151 29.322 0.00 0.00 WT1 +ATOM 11454 H1 TIP3W3677 29.297 25.355 29.038 0.00 0.00 WT1 +ATOM 11455 H2 TIP3W3677 30.632 26.067 28.967 0.00 0.00 WT1 +ATOM 11456 OH2 TIP3W3678 15.420 55.219 61.312 0.00 0.00 WT1 +ATOM 11457 H1 TIP3W3678 15.997 54.715 61.886 0.00 0.00 WT1 +ATOM 11458 H2 TIP3W3678 16.015 55.678 60.718 0.00 0.00 WT1 +ATOM 11459 OH2 TIP3W3679 65.815 59.360 42.881 0.00 0.00 WT1 +ATOM 11460 H1 TIP3W3679 65.232 59.252 43.633 0.00 0.00 WT1 +ATOM 11461 H2 TIP3W3679 65.274 59.134 42.124 0.00 0.00 WT1 +ATOM 11462 OH2 TIP3W3680 66.338 22.008 12.996 0.00 0.00 WT1 +ATOM 11463 H1 TIP3W3680 66.440 21.332 12.326 0.00 0.00 WT1 +ATOM 11464 H2 TIP3W3680 65.398 22.188 13.013 0.00 0.00 WT1 +ATOM 11465 OH2 TIP3W3681 21.246 3.378 53.107 0.00 0.00 WT1 +ATOM 11466 H1 TIP3W3681 21.755 3.600 52.327 0.00 0.00 WT1 +ATOM 11467 H2 TIP3W3681 20.532 4.016 53.116 0.00 0.00 WT1 +ATOM 11468 OH2 TIP3W3682 37.336 32.897 24.104 0.00 0.00 WT1 +ATOM 11469 H1 TIP3W3682 36.786 32.623 24.838 0.00 0.00 WT1 +ATOM 11470 H2 TIP3W3682 38.171 32.452 24.251 0.00 0.00 WT1 +ATOM 11471 OH2 TIP3W3683 49.398 15.968 69.134 0.00 0.00 WT1 +ATOM 11472 H1 TIP3W3683 49.469 16.798 68.662 0.00 0.00 WT1 +ATOM 11473 H2 TIP3W3683 50.242 15.539 68.992 0.00 0.00 WT1 +ATOM 11474 OH2 TIP3W3684 17.720 68.085 46.208 0.00 0.00 WT1 +ATOM 11475 H1 TIP3W3684 18.334 68.706 46.599 0.00 0.00 WT1 +ATOM 11476 H2 TIP3W3684 16.859 68.479 46.345 0.00 0.00 WT1 +ATOM 11477 OH2 TIP3W3685 42.421 6.008 61.892 0.00 0.00 WT1 +ATOM 11478 H1 TIP3W3685 42.875 5.971 61.050 0.00 0.00 WT1 +ATOM 11479 H2 TIP3W3685 42.633 5.177 62.316 0.00 0.00 WT1 +ATOM 11480 OH2 TIP3W3686 48.418 31.688 21.626 0.00 0.00 WT1 +ATOM 11481 H1 TIP3W3686 48.516 31.369 20.729 0.00 0.00 WT1 +ATOM 11482 H2 TIP3W3686 49.312 31.874 21.913 0.00 0.00 WT1 +ATOM 11483 OH2 TIP3W3687 18.382 39.850 18.810 0.00 0.00 WT1 +ATOM 11484 H1 TIP3W3687 17.480 39.874 18.489 0.00 0.00 WT1 +ATOM 11485 H2 TIP3W3687 18.730 39.020 18.484 0.00 0.00 WT1 +ATOM 11486 OH2 TIP3W3688 15.412 45.207 66.566 0.00 0.00 WT1 +ATOM 11487 H1 TIP3W3688 15.243 45.859 65.885 0.00 0.00 WT1 +ATOM 11488 H2 TIP3W3688 14.545 44.984 66.905 0.00 0.00 WT1 +ATOM 11489 OH2 TIP3W3689 54.352 26.627 0.418 0.00 0.00 WT1 +ATOM 11490 H1 TIP3W3689 53.408 26.695 0.279 0.00 0.00 WT1 +ATOM 11491 H2 TIP3W3689 54.439 26.212 1.277 0.00 0.00 WT1 +ATOM 11492 OH2 TIP3W3690 33.641 63.662 41.405 0.00 0.00 WT1 +ATOM 11493 H1 TIP3W3690 33.770 62.723 41.269 0.00 0.00 WT1 +ATOM 11494 H2 TIP3W3690 34.143 64.078 40.705 0.00 0.00 WT1 +ATOM 11495 OH2 TIP3W3691 60.684 53.960 4.450 0.00 0.00 WT1 +ATOM 11496 H1 TIP3W3691 61.606 53.879 4.205 0.00 0.00 WT1 +ATOM 11497 H2 TIP3W3691 60.308 54.533 3.782 0.00 0.00 WT1 +ATOM 11498 OH2 TIP3W3692 28.638 9.544 41.377 0.00 0.00 WT1 +ATOM 11499 H1 TIP3W3692 29.178 9.852 42.104 0.00 0.00 WT1 +ATOM 11500 H2 TIP3W3692 27.738 9.687 41.669 0.00 0.00 WT1 +ATOM 11501 OH2 TIP3W3693 5.640 40.526 0.530 0.00 0.00 WT1 +ATOM 11502 H1 TIP3W3693 6.084 39.797 0.963 0.00 0.00 WT1 +ATOM 11503 H2 TIP3W3693 4.810 40.614 0.999 0.00 0.00 WT1 +ATOM 11504 OH2 TIP3W3694 41.478 2.214 24.732 0.00 0.00 WT1 +ATOM 11505 H1 TIP3W3694 40.580 2.465 24.946 0.00 0.00 WT1 +ATOM 11506 H2 TIP3W3694 41.492 2.168 23.776 0.00 0.00 WT1 +ATOM 11507 OH2 TIP3W3695 30.394 1.540 61.919 0.00 0.00 WT1 +ATOM 11508 H1 TIP3W3695 30.545 0.611 61.744 0.00 0.00 WT1 +ATOM 11509 H2 TIP3W3695 30.495 1.964 61.067 0.00 0.00 WT1 +ATOM 11510 OH2 TIP3W3696 3.741 13.859 25.892 0.00 0.00 WT1 +ATOM 11511 H1 TIP3W3696 3.277 14.446 26.489 0.00 0.00 WT1 +ATOM 11512 H2 TIP3W3696 4.650 13.882 26.191 0.00 0.00 WT1 +ATOM 11513 OH2 TIP3W3697 44.591 25.127 25.832 0.00 0.00 WT1 +ATOM 11514 H1 TIP3W3697 43.844 24.538 25.938 0.00 0.00 WT1 +ATOM 11515 H2 TIP3W3697 44.368 25.664 25.071 0.00 0.00 WT1 +ATOM 11516 OH2 TIP3W3698 36.152 52.599 29.830 0.00 0.00 WT1 +ATOM 11517 H1 TIP3W3698 36.535 52.928 30.643 0.00 0.00 WT1 +ATOM 11518 H2 TIP3W3698 36.213 53.335 29.221 0.00 0.00 WT1 +ATOM 11519 OH2 TIP3W3699 12.924 14.559 32.973 0.00 0.00 WT1 +ATOM 11520 H1 TIP3W3699 13.295 14.659 33.850 0.00 0.00 WT1 +ATOM 11521 H2 TIP3W3699 13.212 15.340 32.500 0.00 0.00 WT1 +ATOM 11522 OH2 TIP3W3700 49.473 52.249 14.044 0.00 0.00 WT1 +ATOM 11523 H1 TIP3W3700 50.038 52.001 14.775 0.00 0.00 WT1 +ATOM 11524 H2 TIP3W3700 49.031 51.437 13.795 0.00 0.00 WT1 +ATOM 11525 OH2 TIP3W3701 51.174 27.563 21.577 0.00 0.00 WT1 +ATOM 11526 H1 TIP3W3701 50.328 27.988 21.721 0.00 0.00 WT1 +ATOM 11527 H2 TIP3W3701 51.213 27.422 20.631 0.00 0.00 WT1 +ATOM 11528 OH2 TIP3W3702 56.362 35.474 34.679 0.00 0.00 WT1 +ATOM 11529 H1 TIP3W3702 55.778 35.894 34.047 0.00 0.00 WT1 +ATOM 11530 H2 TIP3W3702 57.181 35.965 34.612 0.00 0.00 WT1 +ATOM 11531 OH2 TIP3W3703 58.815 59.224 52.753 0.00 0.00 WT1 +ATOM 11532 H1 TIP3W3703 59.679 59.634 52.789 0.00 0.00 WT1 +ATOM 11533 H2 TIP3W3703 58.535 59.172 53.666 0.00 0.00 WT1 +ATOM 11534 OH2 TIP3W3704 59.675 13.862 36.762 0.00 0.00 WT1 +ATOM 11535 H1 TIP3W3704 59.331 13.114 37.250 0.00 0.00 WT1 +ATOM 11536 H2 TIP3W3704 59.158 13.881 35.956 0.00 0.00 WT1 +ATOM 11537 OH2 TIP3W3706 61.637 28.307 36.159 0.00 0.00 WT1 +ATOM 11538 H1 TIP3W3706 61.196 28.380 35.313 0.00 0.00 WT1 +ATOM 11539 H2 TIP3W3706 61.801 27.370 36.265 0.00 0.00 WT1 +ATOM 11540 OH2 TIP3W3707 54.308 41.381 43.407 0.00 0.00 WT1 +ATOM 11541 H1 TIP3W3707 53.666 40.902 43.932 0.00 0.00 WT1 +ATOM 11542 H2 TIP3W3707 54.985 41.639 44.033 0.00 0.00 WT1 +ATOM 11543 OH2 TIP3W3708 60.827 10.402 68.057 0.00 0.00 WT1 +ATOM 11544 H1 TIP3W3708 60.990 11.024 68.765 0.00 0.00 WT1 +ATOM 11545 H2 TIP3W3708 60.319 9.701 68.465 0.00 0.00 WT1 +ATOM 11546 OH2 TIP3W3710 61.381 66.849 6.468 0.00 0.00 WT1 +ATOM 11547 H1 TIP3W3710 60.847 66.510 5.750 0.00 0.00 WT1 +ATOM 11548 H2 TIP3W3710 60.823 66.768 7.242 0.00 0.00 WT1 +ATOM 11549 OH2 TIP3W3711 10.235 27.926 51.905 0.00 0.00 WT1 +ATOM 11550 H1 TIP3W3711 10.342 27.175 52.489 0.00 0.00 WT1 +ATOM 11551 H2 TIP3W3711 9.343 27.842 51.567 0.00 0.00 WT1 +ATOM 11552 OH2 TIP3W3712 38.930 56.753 26.985 0.00 0.00 WT1 +ATOM 11553 H1 TIP3W3712 39.007 55.875 27.361 0.00 0.00 WT1 +ATOM 11554 H2 TIP3W3712 39.826 57.089 26.975 0.00 0.00 WT1 +ATOM 11555 OH2 TIP3W3713 30.737 50.172 54.878 0.00 0.00 WT1 +ATOM 11556 H1 TIP3W3713 29.932 50.564 55.217 0.00 0.00 WT1 +ATOM 11557 H2 TIP3W3713 30.677 50.284 53.929 0.00 0.00 WT1 +ATOM 11558 OH2 TIP3W3714 28.421 15.252 46.029 0.00 0.00 WT1 +ATOM 11559 H1 TIP3W3714 27.588 15.602 46.346 0.00 0.00 WT1 +ATOM 11560 H2 TIP3W3714 28.313 15.201 45.079 0.00 0.00 WT1 +ATOM 11561 OH2 TIP3W3715 41.436 8.732 2.447 0.00 0.00 WT1 +ATOM 11562 H1 TIP3W3715 41.852 9.567 2.660 0.00 0.00 WT1 +ATOM 11563 H2 TIP3W3715 40.548 8.811 2.796 0.00 0.00 WT1 +ATOM 11564 OH2 TIP3W3716 5.384 7.260 16.216 0.00 0.00 WT1 +ATOM 11565 H1 TIP3W3716 4.474 7.337 15.928 0.00 0.00 WT1 +ATOM 11566 H2 TIP3W3716 5.324 7.052 17.148 0.00 0.00 WT1 +ATOM 11567 OH2 TIP3W3717 62.796 17.155 14.140 0.00 0.00 WT1 +ATOM 11568 H1 TIP3W3717 62.363 16.305 14.210 0.00 0.00 WT1 +ATOM 11569 H2 TIP3W3717 62.969 17.411 15.046 0.00 0.00 WT1 +ATOM 11570 OH2 TIP3W3718 36.766 69.691 30.398 0.00 0.00 WT1 +ATOM 11571 H1 TIP3W3718 37.167 70.362 30.950 0.00 0.00 WT1 +ATOM 11572 H2 TIP3W3718 36.706 70.095 29.533 0.00 0.00 WT1 +ATOM 11573 OH2 TIP3W3719 18.914 36.175 25.346 0.00 0.00 WT1 +ATOM 11574 H1 TIP3W3719 18.284 36.818 25.670 0.00 0.00 WT1 +ATOM 11575 H2 TIP3W3719 19.670 36.695 25.073 0.00 0.00 WT1 +ATOM 11576 OH2 TIP3W3720 36.751 59.424 58.842 0.00 0.00 WT1 +ATOM 11577 H1 TIP3W3720 36.926 60.317 59.137 0.00 0.00 WT1 +ATOM 11578 H2 TIP3W3720 35.824 59.427 58.603 0.00 0.00 WT1 +ATOM 11579 OH2 TIP3W3721 68.577 7.816 40.395 0.00 0.00 WT1 +ATOM 11580 H1 TIP3W3721 68.136 8.526 40.862 0.00 0.00 WT1 +ATOM 11581 H2 TIP3W3721 67.866 7.308 40.005 0.00 0.00 WT1 +ATOM 11582 OH2 TIP3W3722 43.870 65.521 10.894 0.00 0.00 WT1 +ATOM 11583 H1 TIP3W3722 44.465 65.404 11.635 0.00 0.00 WT1 +ATOM 11584 H2 TIP3W3722 44.184 64.902 10.234 0.00 0.00 WT1 +ATOM 11585 OH2 TIP3W3723 48.437 15.938 19.005 0.00 0.00 WT1 +ATOM 11586 H1 TIP3W3723 49.048 16.450 18.475 0.00 0.00 WT1 +ATOM 11587 H2 TIP3W3723 47.675 15.814 18.440 0.00 0.00 WT1 +ATOM 11588 OH2 TIP3W3724 42.204 56.680 57.888 0.00 0.00 WT1 +ATOM 11589 H1 TIP3W3724 42.874 56.911 57.245 0.00 0.00 WT1 +ATOM 11590 H2 TIP3W3724 42.575 56.951 58.728 0.00 0.00 WT1 +ATOM 11591 OH2 TIP3W3726 59.967 6.640 36.759 0.00 0.00 WT1 +ATOM 11592 H1 TIP3W3726 60.558 7.214 37.245 0.00 0.00 WT1 +ATOM 11593 H2 TIP3W3726 59.112 6.776 37.166 0.00 0.00 WT1 +ATOM 11594 OH2 TIP3W3727 56.545 35.910 42.761 0.00 0.00 WT1 +ATOM 11595 H1 TIP3W3727 57.183 35.863 43.474 0.00 0.00 WT1 +ATOM 11596 H2 TIP3W3727 56.906 36.560 42.159 0.00 0.00 WT1 +ATOM 11597 OH2 TIP3W3728 64.894 53.195 11.465 0.00 0.00 WT1 +ATOM 11598 H1 TIP3W3728 64.214 53.102 12.132 0.00 0.00 WT1 +ATOM 11599 H2 TIP3W3728 65.065 54.136 11.425 0.00 0.00 WT1 +ATOM 11600 OH2 TIP3W3729 55.234 43.315 26.709 0.00 0.00 WT1 +ATOM 11601 H1 TIP3W3729 55.845 42.582 26.637 0.00 0.00 WT1 +ATOM 11602 H2 TIP3W3729 54.529 42.986 27.267 0.00 0.00 WT1 +ATOM 11603 OH2 TIP3W3731 23.644 40.257 26.595 0.00 0.00 WT1 +ATOM 11604 H1 TIP3W3731 22.805 40.559 26.249 0.00 0.00 WT1 +ATOM 11605 H2 TIP3W3731 23.541 39.309 26.682 0.00 0.00 WT1 +ATOM 11606 OH2 TIP3W3733 49.323 25.596 59.277 0.00 0.00 WT1 +ATOM 11607 H1 TIP3W3733 48.637 25.820 58.649 0.00 0.00 WT1 +ATOM 11608 H2 TIP3W3733 50.055 26.169 59.048 0.00 0.00 WT1 +ATOM 11609 OH2 TIP3W3734 32.607 26.645 34.423 0.00 0.00 WT1 +ATOM 11610 H1 TIP3W3734 32.820 27.456 33.963 0.00 0.00 WT1 +ATOM 11611 H2 TIP3W3734 32.537 25.987 33.731 0.00 0.00 WT1 +ATOM 11612 OH2 TIP3W3735 54.853 67.675 1.113 0.00 0.00 WT1 +ATOM 11613 H1 TIP3W3735 54.075 67.616 0.559 0.00 0.00 WT1 +ATOM 11614 H2 TIP3W3735 54.984 66.784 1.439 0.00 0.00 WT1 +ATOM 11615 OH2 TIP3W3736 30.228 53.215 47.462 0.00 0.00 WT1 +ATOM 11616 H1 TIP3W3736 29.661 53.663 46.834 0.00 0.00 WT1 +ATOM 11617 H2 TIP3W3736 31.094 53.598 47.318 0.00 0.00 WT1 +ATOM 11618 OH2 TIP3W3737 26.811 56.401 10.375 0.00 0.00 WT1 +ATOM 11619 H1 TIP3W3737 27.412 56.449 11.118 0.00 0.00 WT1 +ATOM 11620 H2 TIP3W3737 26.522 55.488 10.358 0.00 0.00 WT1 +ATOM 11621 OH2 TIP3W3738 54.258 33.255 29.426 0.00 0.00 WT1 +ATOM 11622 H1 TIP3W3738 53.414 33.643 29.193 0.00 0.00 WT1 +ATOM 11623 H2 TIP3W3738 54.907 33.882 29.107 0.00 0.00 WT1 +ATOM 11624 OH2 TIP3W3739 23.167 68.748 69.480 0.00 0.00 WT1 +ATOM 11625 H1 TIP3W3739 23.248 67.820 69.261 0.00 0.00 WT1 +ATOM 11626 H2 TIP3W3739 22.919 69.169 68.657 0.00 0.00 WT1 +ATOM 11627 OH2 TIP3W3740 36.854 16.387 13.929 0.00 0.00 WT1 +ATOM 11628 H1 TIP3W3740 37.485 17.092 14.076 0.00 0.00 WT1 +ATOM 11629 H2 TIP3W3740 36.880 16.235 12.984 0.00 0.00 WT1 +ATOM 11630 OH2 TIP3W3741 61.738 8.307 31.673 0.00 0.00 WT1 +ATOM 11631 H1 TIP3W3741 60.939 8.769 31.420 0.00 0.00 WT1 +ATOM 11632 H2 TIP3W3741 62.448 8.880 31.384 0.00 0.00 WT1 +ATOM 11633 OH2 TIP3W3742 15.738 39.205 6.930 0.00 0.00 WT1 +ATOM 11634 H1 TIP3W3742 16.095 38.835 7.737 0.00 0.00 WT1 +ATOM 11635 H2 TIP3W3742 15.932 38.550 6.260 0.00 0.00 WT1 +ATOM 11636 OH2 TIP3W3743 63.133 69.298 65.202 0.00 0.00 WT1 +ATOM 11637 H1 TIP3W3743 63.540 70.003 65.706 0.00 0.00 WT1 +ATOM 11638 H2 TIP3W3743 63.536 69.359 64.336 0.00 0.00 WT1 +ATOM 11639 OH2 TIP3W3745 63.550 48.355 34.222 0.00 0.00 WT1 +ATOM 11640 H1 TIP3W3745 63.238 48.950 33.541 0.00 0.00 WT1 +ATOM 11641 H2 TIP3W3745 64.458 48.170 33.982 0.00 0.00 WT1 +ATOM 11642 OH2 TIP3W3746 39.250 66.724 15.722 0.00 0.00 WT1 +ATOM 11643 H1 TIP3W3746 39.271 67.337 16.457 0.00 0.00 WT1 +ATOM 11644 H2 TIP3W3746 40.167 66.486 15.582 0.00 0.00 WT1 +ATOM 11645 OH2 TIP3W3748 20.120 53.375 39.020 0.00 0.00 WT1 +ATOM 11646 H1 TIP3W3748 20.096 52.653 38.391 0.00 0.00 WT1 +ATOM 11647 H2 TIP3W3748 19.262 53.792 38.939 0.00 0.00 WT1 +ATOM 11648 OH2 TIP3W3750 28.080 34.701 22.033 0.00 0.00 WT1 +ATOM 11649 H1 TIP3W3750 28.319 34.146 21.291 0.00 0.00 WT1 +ATOM 11650 H2 TIP3W3750 28.273 34.168 22.804 0.00 0.00 WT1 +ATOM 11651 OH2 TIP3W3751 11.300 13.868 2.546 0.00 0.00 WT1 +ATOM 11652 H1 TIP3W3751 10.656 14.559 2.389 0.00 0.00 WT1 +ATOM 11653 H2 TIP3W3751 12.136 14.329 2.614 0.00 0.00 WT1 +ATOM 11654 OH2 TIP3W3752 17.934 24.595 55.059 0.00 0.00 WT1 +ATOM 11655 H1 TIP3W3752 17.553 24.708 55.930 0.00 0.00 WT1 +ATOM 11656 H2 TIP3W3752 18.160 25.483 54.780 0.00 0.00 WT1 +ATOM 11657 OH2 TIP3W3753 40.304 62.592 7.530 0.00 0.00 WT1 +ATOM 11658 H1 TIP3W3753 39.996 63.169 6.831 0.00 0.00 WT1 +ATOM 11659 H2 TIP3W3753 39.504 62.257 7.935 0.00 0.00 WT1 +ATOM 11660 OH2 TIP3W3754 30.941 4.599 14.181 0.00 0.00 WT1 +ATOM 11661 H1 TIP3W3754 30.995 5.392 13.649 0.00 0.00 WT1 +ATOM 11662 H2 TIP3W3754 30.423 3.991 13.654 0.00 0.00 WT1 +ATOM 11663 OH2 TIP3W3755 26.959 21.951 14.964 0.00 0.00 WT1 +ATOM 11664 H1 TIP3W3755 27.095 21.017 14.805 0.00 0.00 WT1 +ATOM 11665 H2 TIP3W3755 26.423 21.985 15.756 0.00 0.00 WT1 +ATOM 11666 OH2 TIP3W3756 31.344 17.682 54.391 0.00 0.00 WT1 +ATOM 11667 H1 TIP3W3756 30.405 17.791 54.542 0.00 0.00 WT1 +ATOM 11668 H2 TIP3W3756 31.440 16.769 54.120 0.00 0.00 WT1 +ATOM 11669 OH2 TIP3W3757 60.315 6.631 24.771 0.00 0.00 WT1 +ATOM 11670 H1 TIP3W3757 60.196 7.573 24.891 0.00 0.00 WT1 +ATOM 11671 H2 TIP3W3757 59.441 6.261 24.899 0.00 0.00 WT1 +ATOM 11672 OH2 TIP3W3758 65.061 61.738 36.768 0.00 0.00 WT1 +ATOM 11673 H1 TIP3W3758 64.855 60.804 36.742 0.00 0.00 WT1 +ATOM 11674 H2 TIP3W3758 64.752 62.028 37.627 0.00 0.00 WT1 +ATOM 11675 OH2 TIP3W3759 61.372 60.427 23.002 0.00 0.00 WT1 +ATOM 11676 H1 TIP3W3759 61.348 61.282 22.572 0.00 0.00 WT1 +ATOM 11677 H2 TIP3W3759 60.751 60.505 23.726 0.00 0.00 WT1 +ATOM 11678 OH2 TIP3W3760 40.354 20.677 47.364 0.00 0.00 WT1 +ATOM 11679 H1 TIP3W3760 40.962 20.399 46.679 0.00 0.00 WT1 +ATOM 11680 H2 TIP3W3760 40.873 20.655 48.168 0.00 0.00 WT1 +ATOM 11681 OH2 TIP3W3761 9.431 41.968 33.440 0.00 0.00 WT1 +ATOM 11682 H1 TIP3W3761 9.045 42.838 33.341 0.00 0.00 WT1 +ATOM 11683 H2 TIP3W3761 8.687 41.393 33.618 0.00 0.00 WT1 +ATOM 11684 OH2 TIP3W3762 40.151 6.404 47.861 0.00 0.00 WT1 +ATOM 11685 H1 TIP3W3762 39.930 5.873 48.626 0.00 0.00 WT1 +ATOM 11686 H2 TIP3W3762 39.700 7.235 48.007 0.00 0.00 WT1 +ATOM 11687 OH2 TIP3W3763 3.782 10.781 17.742 0.00 0.00 WT1 +ATOM 11688 H1 TIP3W3763 2.886 10.503 17.551 0.00 0.00 WT1 +ATOM 11689 H2 TIP3W3763 3.840 10.761 18.697 0.00 0.00 WT1 +ATOM 11690 OH2 TIP3W3764 10.597 32.387 39.992 0.00 0.00 WT1 +ATOM 11691 H1 TIP3W3764 9.861 32.829 40.415 0.00 0.00 WT1 +ATOM 11692 H2 TIP3W3764 10.299 31.485 39.872 0.00 0.00 WT1 +ATOM 11693 OH2 TIP3W3765 57.106 4.716 54.443 0.00 0.00 WT1 +ATOM 11694 H1 TIP3W3765 56.619 4.706 53.619 0.00 0.00 WT1 +ATOM 11695 H2 TIP3W3765 56.935 5.583 54.812 0.00 0.00 WT1 +ATOM 11696 OH2 TIP3W3768 25.349 44.415 4.113 0.00 0.00 WT1 +ATOM 11697 H1 TIP3W3768 25.846 44.777 3.379 0.00 0.00 WT1 +ATOM 11698 H2 TIP3W3768 25.827 44.700 4.891 0.00 0.00 WT1 +ATOM 11699 OH2 TIP3W3769 45.003 26.004 8.749 0.00 0.00 WT1 +ATOM 11700 H1 TIP3W3769 44.686 25.821 9.633 0.00 0.00 WT1 +ATOM 11701 H2 TIP3W3769 44.645 26.867 8.539 0.00 0.00 WT1 +ATOM 11702 OH2 TIP3W3770 0.532 21.086 61.174 0.00 0.00 WT1 +ATOM 11703 H1 TIP3W3770 0.915 21.511 61.941 0.00 0.00 WT1 +ATOM 11704 H2 TIP3W3770 1.088 20.323 61.018 0.00 0.00 WT1 +ATOM 11705 OH2 TIP3W3772 51.090 26.131 31.166 0.00 0.00 WT1 +ATOM 11706 H1 TIP3W3772 50.474 26.826 31.399 0.00 0.00 WT1 +ATOM 11707 H2 TIP3W3772 51.225 26.237 30.224 0.00 0.00 WT1 +ATOM 11708 OH2 TIP3W3773 60.278 35.349 23.450 0.00 0.00 WT1 +ATOM 11709 H1 TIP3W3773 59.518 35.609 22.929 0.00 0.00 WT1 +ATOM 11710 H2 TIP3W3773 60.183 34.403 23.558 0.00 0.00 WT1 +ATOM 11711 OH2 TIP3W3775 39.643 41.247 5.664 0.00 0.00 WT1 +ATOM 11712 H1 TIP3W3775 40.470 40.938 5.294 0.00 0.00 WT1 +ATOM 11713 H2 TIP3W3775 39.517 40.713 6.448 0.00 0.00 WT1 +ATOM 11714 OH2 TIP3W3776 59.634 19.955 66.202 0.00 0.00 WT1 +ATOM 11715 H1 TIP3W3776 59.937 20.709 66.708 0.00 0.00 WT1 +ATOM 11716 H2 TIP3W3776 58.878 20.283 65.713 0.00 0.00 WT1 +ATOM 11717 OH2 TIP3W3777 27.678 39.261 32.724 0.00 0.00 WT1 +ATOM 11718 H1 TIP3W3777 27.532 39.888 32.015 0.00 0.00 WT1 +ATOM 11719 H2 TIP3W3777 27.007 39.472 33.373 0.00 0.00 WT1 +ATOM 11720 OH2 TIP3W3779 6.675 43.305 2.161 0.00 0.00 WT1 +ATOM 11721 H1 TIP3W3779 7.220 42.571 1.879 0.00 0.00 WT1 +ATOM 11722 H2 TIP3W3779 6.120 43.496 1.404 0.00 0.00 WT1 +ATOM 11723 OH2 TIP3W3780 12.246 10.594 68.979 0.00 0.00 WT1 +ATOM 11724 H1 TIP3W3780 12.416 9.653 68.943 0.00 0.00 WT1 +ATOM 11725 H2 TIP3W3780 13.048 10.969 69.342 0.00 0.00 WT1 +ATOM 11726 OH2 TIP3W3781 51.133 37.758 23.757 0.00 0.00 WT1 +ATOM 11727 H1 TIP3W3781 50.970 38.683 23.942 0.00 0.00 WT1 +ATOM 11728 H2 TIP3W3781 52.087 37.683 23.732 0.00 0.00 WT1 +ATOM 11729 OH2 TIP3W3782 16.282 24.122 10.764 0.00 0.00 WT1 +ATOM 11730 H1 TIP3W3782 16.349 24.676 9.986 0.00 0.00 WT1 +ATOM 11731 H2 TIP3W3782 17.178 24.066 11.096 0.00 0.00 WT1 +ATOM 11732 OH2 TIP3W3783 66.421 51.139 34.785 0.00 0.00 WT1 +ATOM 11733 H1 TIP3W3783 67.060 50.803 34.157 0.00 0.00 WT1 +ATOM 11734 H2 TIP3W3783 65.672 51.399 34.250 0.00 0.00 WT1 +ATOM 11735 OH2 TIP3W3784 37.759 25.590 61.140 0.00 0.00 WT1 +ATOM 11736 H1 TIP3W3784 37.191 25.546 61.910 0.00 0.00 WT1 +ATOM 11737 H2 TIP3W3784 38.492 25.012 61.350 0.00 0.00 WT1 +ATOM 11738 OH2 TIP3W3785 38.556 61.469 15.865 0.00 0.00 WT1 +ATOM 11739 H1 TIP3W3785 38.359 60.716 15.308 0.00 0.00 WT1 +ATOM 11740 H2 TIP3W3785 39.112 61.114 16.559 0.00 0.00 WT1 +ATOM 11741 OH2 TIP3W3786 7.627 70.108 13.621 0.00 0.00 WT1 +ATOM 11742 H1 TIP3W3786 7.391 70.607 12.838 0.00 0.00 WT1 +ATOM 11743 H2 TIP3W3786 8.381 69.582 13.352 0.00 0.00 WT1 +ATOM 11744 OH2 TIP3W3787 12.059 19.276 18.098 0.00 0.00 WT1 +ATOM 11745 H1 TIP3W3787 11.499 20.040 17.961 0.00 0.00 WT1 +ATOM 11746 H2 TIP3W3787 12.945 19.594 17.925 0.00 0.00 WT1 +ATOM 11747 OH2 TIP3W3788 3.629 50.096 14.620 0.00 0.00 WT1 +ATOM 11748 H1 TIP3W3788 2.901 49.593 14.254 0.00 0.00 WT1 +ATOM 11749 H2 TIP3W3788 3.458 50.113 15.562 0.00 0.00 WT1 +ATOM 11750 OH2 TIP3W3790 5.860 40.876 53.651 0.00 0.00 WT1 +ATOM 11751 H1 TIP3W3790 5.268 40.949 54.399 0.00 0.00 WT1 +ATOM 11752 H2 TIP3W3790 5.562 40.095 53.184 0.00 0.00 WT1 +ATOM 11753 OH2 TIP3W3792 69.440 62.636 7.981 0.00 0.00 WT1 +ATOM 11754 H1 TIP3W3792 70.368 62.408 7.936 0.00 0.00 WT1 +ATOM 11755 H2 TIP3W3792 69.304 62.912 8.887 0.00 0.00 WT1 +ATOM 11756 OH2 TIP3W3794 69.264 32.059 12.114 0.00 0.00 WT1 +ATOM 11757 H1 TIP3W3794 68.650 32.710 11.775 0.00 0.00 WT1 +ATOM 11758 H2 TIP3W3794 69.239 32.178 13.064 0.00 0.00 WT1 +ATOM 11759 OH2 TIP3W3795 44.141 22.479 5.039 0.00 0.00 WT1 +ATOM 11760 H1 TIP3W3795 43.924 23.412 5.030 0.00 0.00 WT1 +ATOM 11761 H2 TIP3W3795 44.965 22.420 4.555 0.00 0.00 WT1 +ATOM 11762 OH2 TIP3W3796 58.834 44.210 66.402 0.00 0.00 WT1 +ATOM 11763 H1 TIP3W3796 58.743 45.138 66.185 0.00 0.00 WT1 +ATOM 11764 H2 TIP3W3796 59.731 44.126 66.726 0.00 0.00 WT1 +ATOM 11765 OH2 TIP3W3797 1.945 39.622 16.301 0.00 0.00 WT1 +ATOM 11766 H1 TIP3W3797 1.797 38.728 15.992 0.00 0.00 WT1 +ATOM 11767 H2 TIP3W3797 1.775 40.172 15.537 0.00 0.00 WT1 +ATOM 11768 OH2 TIP3W3798 26.271 5.775 13.397 0.00 0.00 WT1 +ATOM 11769 H1 TIP3W3798 26.860 5.024 13.468 0.00 0.00 WT1 +ATOM 11770 H2 TIP3W3798 26.614 6.279 12.659 0.00 0.00 WT1 +ATOM 11771 OH2 TIP3W3799 15.890 18.262 53.204 0.00 0.00 WT1 +ATOM 11772 H1 TIP3W3799 16.621 18.832 52.963 0.00 0.00 WT1 +ATOM 11773 H2 TIP3W3799 15.267 18.354 52.483 0.00 0.00 WT1 +ATOM 11774 OH2 TIP3W3800 18.539 9.272 42.731 0.00 0.00 WT1 +ATOM 11775 H1 TIP3W3800 18.521 8.458 42.226 0.00 0.00 WT1 +ATOM 11776 H2 TIP3W3800 18.888 9.016 43.585 0.00 0.00 WT1 +ATOM 11777 OH2 TIP3W3801 67.282 61.766 45.145 0.00 0.00 WT1 +ATOM 11778 H1 TIP3W3801 66.876 61.522 45.976 0.00 0.00 WT1 +ATOM 11779 H2 TIP3W3801 66.587 62.210 44.659 0.00 0.00 WT1 +ATOM 11780 OH2 TIP3W3802 40.718 17.544 34.136 0.00 0.00 WT1 +ATOM 11781 H1 TIP3W3802 40.189 18.266 34.475 0.00 0.00 WT1 +ATOM 11782 H2 TIP3W3802 40.672 17.638 33.185 0.00 0.00 WT1 +ATOM 11783 OH2 TIP3W3803 66.152 37.580 50.749 0.00 0.00 WT1 +ATOM 11784 H1 TIP3W3803 66.286 36.680 51.045 0.00 0.00 WT1 +ATOM 11785 H2 TIP3W3803 66.988 38.016 50.916 0.00 0.00 WT1 +ATOM 11786 OH2 TIP3W3804 31.956 8.465 50.820 0.00 0.00 WT1 +ATOM 11787 H1 TIP3W3804 32.264 8.516 49.915 0.00 0.00 WT1 +ATOM 11788 H2 TIP3W3804 32.695 8.097 51.305 0.00 0.00 WT1 +ATOM 11789 OH2 TIP3W3805 60.784 21.758 44.846 0.00 0.00 WT1 +ATOM 11790 H1 TIP3W3805 60.836 21.877 45.795 0.00 0.00 WT1 +ATOM 11791 H2 TIP3W3805 60.481 20.858 44.733 0.00 0.00 WT1 +ATOM 11792 OH2 TIP3W3806 14.603 5.664 44.760 0.00 0.00 WT1 +ATOM 11793 H1 TIP3W3806 15.541 5.577 44.587 0.00 0.00 WT1 +ATOM 11794 H2 TIP3W3806 14.495 6.570 45.047 0.00 0.00 WT1 +ATOM 11795 OH2 TIP3W3807 19.516 38.105 21.027 0.00 0.00 WT1 +ATOM 11796 H1 TIP3W3807 19.153 38.986 20.930 0.00 0.00 WT1 +ATOM 11797 H2 TIP3W3807 19.702 38.024 21.963 0.00 0.00 WT1 +ATOM 11798 OH2 TIP3W3808 15.191 56.235 48.873 0.00 0.00 WT1 +ATOM 11799 H1 TIP3W3808 15.919 56.841 49.010 0.00 0.00 WT1 +ATOM 11800 H2 TIP3W3808 14.407 56.771 48.988 0.00 0.00 WT1 +ATOM 11801 OH2 TIP3W3809 45.338 14.135 3.642 0.00 0.00 WT1 +ATOM 11802 H1 TIP3W3809 45.350 14.818 4.312 0.00 0.00 WT1 +ATOM 11803 H2 TIP3W3809 45.582 13.336 4.110 0.00 0.00 WT1 +ATOM 11804 OH2 TIP3W3811 33.938 38.901 11.688 0.00 0.00 WT1 +ATOM 11805 H1 TIP3W3811 34.204 38.991 12.603 0.00 0.00 WT1 +ATOM 11806 H2 TIP3W3811 34.447 39.565 11.223 0.00 0.00 WT1 +ATOM 11807 OH2 TIP3W3813 18.787 22.552 27.031 0.00 0.00 WT1 +ATOM 11808 H1 TIP3W3813 18.415 22.351 26.172 0.00 0.00 WT1 +ATOM 11809 H2 TIP3W3813 18.547 23.465 27.188 0.00 0.00 WT1 +ATOM 11810 OH2 TIP3W3814 35.296 68.549 41.989 0.00 0.00 WT1 +ATOM 11811 H1 TIP3W3814 35.480 68.494 42.926 0.00 0.00 WT1 +ATOM 11812 H2 TIP3W3814 34.447 68.120 41.885 0.00 0.00 WT1 +ATOM 11813 OH2 TIP3W3815 36.232 4.606 64.827 0.00 0.00 WT1 +ATOM 11814 H1 TIP3W3815 37.101 4.216 64.730 0.00 0.00 WT1 +ATOM 11815 H2 TIP3W3815 36.403 5.508 65.101 0.00 0.00 WT1 +ATOM 11816 OH2 TIP3W3816 49.996 60.448 64.465 0.00 0.00 WT1 +ATOM 11817 H1 TIP3W3816 50.513 59.652 64.346 0.00 0.00 WT1 +ATOM 11818 H2 TIP3W3816 50.416 60.900 65.197 0.00 0.00 WT1 +ATOM 11819 OH2 TIP3W3817 39.804 23.394 43.282 0.00 0.00 WT1 +ATOM 11820 H1 TIP3W3817 39.128 23.492 43.952 0.00 0.00 WT1 +ATOM 11821 H2 TIP3W3817 39.345 23.535 42.455 0.00 0.00 WT1 +ATOM 11822 OH2 TIP3W3818 5.962 2.887 5.430 0.00 0.00 WT1 +ATOM 11823 H1 TIP3W3818 5.318 3.014 4.734 0.00 0.00 WT1 +ATOM 11824 H2 TIP3W3818 6.317 3.761 5.591 0.00 0.00 WT1 +ATOM 11825 OH2 TIP3W3819 55.056 59.170 1.306 0.00 0.00 WT1 +ATOM 11826 H1 TIP3W3819 55.212 58.522 1.993 0.00 0.00 WT1 +ATOM 11827 H2 TIP3W3819 54.311 59.681 1.624 0.00 0.00 WT1 +ATOM 11828 OH2 TIP3W3820 19.937 19.763 21.219 0.00 0.00 WT1 +ATOM 11829 H1 TIP3W3820 20.597 19.365 21.786 0.00 0.00 WT1 +ATOM 11830 H2 TIP3W3820 19.274 19.082 21.107 0.00 0.00 WT1 +ATOM 11831 OH2 TIP3W3821 8.661 29.936 37.683 0.00 0.00 WT1 +ATOM 11832 H1 TIP3W3821 9.365 30.585 37.683 0.00 0.00 WT1 +ATOM 11833 H2 TIP3W3821 7.858 30.454 37.747 0.00 0.00 WT1 +ATOM 11834 OH2 TIP3W3822 28.798 54.081 61.393 0.00 0.00 WT1 +ATOM 11835 H1 TIP3W3822 28.275 53.280 61.395 0.00 0.00 WT1 +ATOM 11836 H2 TIP3W3822 29.634 53.821 61.006 0.00 0.00 WT1 +ATOM 11837 OH2 TIP3W3823 23.381 9.999 0.202 0.00 0.00 WT1 +ATOM 11838 H1 TIP3W3823 23.087 9.840 1.099 0.00 0.00 WT1 +ATOM 11839 H2 TIP3W3823 23.989 10.734 0.275 0.00 0.00 WT1 +ATOM 11840 OH2 TIP3W3824 59.462 10.167 41.838 0.00 0.00 WT1 +ATOM 11841 H1 TIP3W3824 59.100 9.282 41.879 0.00 0.00 WT1 +ATOM 11842 H2 TIP3W3824 60.410 10.040 41.877 0.00 0.00 WT1 +ATOM 11843 OH2 TIP3W3825 13.415 11.530 65.683 0.00 0.00 WT1 +ATOM 11844 H1 TIP3W3825 12.855 10.873 66.096 0.00 0.00 WT1 +ATOM 11845 H2 TIP3W3825 13.720 11.113 64.877 0.00 0.00 WT1 +ATOM 11846 OH2 TIP3W3826 13.567 49.848 65.969 0.00 0.00 WT1 +ATOM 11847 H1 TIP3W3826 14.051 50.629 66.237 0.00 0.00 WT1 +ATOM 11848 H2 TIP3W3826 12.706 50.176 65.709 0.00 0.00 WT1 +ATOM 11849 OH2 TIP3W3827 44.901 60.303 49.808 0.00 0.00 WT1 +ATOM 11850 H1 TIP3W3827 44.273 60.882 50.241 0.00 0.00 WT1 +ATOM 11851 H2 TIP3W3827 44.628 59.421 50.061 0.00 0.00 WT1 +ATOM 11852 OH2 TIP3W3828 34.993 7.801 47.533 0.00 0.00 WT1 +ATOM 11853 H1 TIP3W3828 35.088 6.922 47.167 0.00 0.00 WT1 +ATOM 11854 H2 TIP3W3828 34.814 8.358 46.776 0.00 0.00 WT1 +ATOM 11855 OH2 TIP3W3829 45.688 16.604 61.169 0.00 0.00 WT1 +ATOM 11856 H1 TIP3W3829 45.687 15.785 60.674 0.00 0.00 WT1 +ATOM 11857 H2 TIP3W3829 46.500 16.577 61.676 0.00 0.00 WT1 +ATOM 11858 OH2 TIP3W3830 9.746 27.521 24.647 0.00 0.00 WT1 +ATOM 11859 H1 TIP3W3830 9.647 27.845 25.543 0.00 0.00 WT1 +ATOM 11860 H2 TIP3W3830 9.093 26.826 24.569 0.00 0.00 WT1 +ATOM 11861 OH2 TIP3W3832 59.289 65.923 4.382 0.00 0.00 WT1 +ATOM 11862 H1 TIP3W3832 59.916 65.372 4.851 0.00 0.00 WT1 +ATOM 11863 H2 TIP3W3832 58.432 65.614 4.675 0.00 0.00 WT1 +ATOM 11864 OH2 TIP3W3834 68.033 1.442 29.496 0.00 0.00 WT1 +ATOM 11865 H1 TIP3W3834 68.869 1.900 29.407 0.00 0.00 WT1 +ATOM 11866 H2 TIP3W3834 67.856 1.446 30.436 0.00 0.00 WT1 +ATOM 11867 OH2 TIP3W3835 23.779 34.129 37.804 0.00 0.00 WT1 +ATOM 11868 H1 TIP3W3835 23.000 33.834 37.334 0.00 0.00 WT1 +ATOM 11869 H2 TIP3W3835 24.442 33.466 37.610 0.00 0.00 WT1 +ATOM 11870 OH2 TIP3W3836 45.327 17.002 52.361 0.00 0.00 WT1 +ATOM 11871 H1 TIP3W3836 45.301 17.814 51.855 0.00 0.00 WT1 +ATOM 11872 H2 TIP3W3836 44.674 16.439 51.945 0.00 0.00 WT1 +ATOM 11873 OH2 TIP3W3837 27.815 18.630 49.265 0.00 0.00 WT1 +ATOM 11874 H1 TIP3W3837 27.317 18.860 48.480 0.00 0.00 WT1 +ATOM 11875 H2 TIP3W3837 27.182 18.696 49.979 0.00 0.00 WT1 +ATOM 11876 OH2 TIP3W3839 46.734 57.461 59.962 0.00 0.00 WT1 +ATOM 11877 H1 TIP3W3839 45.820 57.669 59.765 0.00 0.00 WT1 +ATOM 11878 H2 TIP3W3839 47.143 58.310 60.131 0.00 0.00 WT1 +ATOM 11879 OH2 TIP3W3841 54.549 8.775 15.907 0.00 0.00 WT1 +ATOM 11880 H1 TIP3W3841 54.206 9.607 15.581 0.00 0.00 WT1 +ATOM 11881 H2 TIP3W3841 54.815 8.961 16.808 0.00 0.00 WT1 +ATOM 11882 OH2 TIP3W3843 36.748 10.993 64.241 0.00 0.00 WT1 +ATOM 11883 H1 TIP3W3843 36.133 10.361 64.614 0.00 0.00 WT1 +ATOM 11884 H2 TIP3W3843 37.438 11.074 64.899 0.00 0.00 WT1 +ATOM 11885 OH2 TIP3W3844 4.168 0.896 4.171 0.00 0.00 WT1 +ATOM 11886 H1 TIP3W3844 3.721 0.095 3.898 0.00 0.00 WT1 +ATOM 11887 H2 TIP3W3844 4.583 0.668 5.003 0.00 0.00 WT1 +ATOM 11888 OH2 TIP3W3845 70.875 41.329 56.396 0.00 0.00 WT1 +ATOM 11889 H1 TIP3W3845 71.007 40.404 56.605 0.00 0.00 WT1 +ATOM 11890 H2 TIP3W3845 70.024 41.357 55.959 0.00 0.00 WT1 +ATOM 11891 OH2 TIP3W3846 28.621 40.710 47.074 0.00 0.00 WT1 +ATOM 11892 H1 TIP3W3846 28.037 40.175 46.536 0.00 0.00 WT1 +ATOM 11893 H2 TIP3W3846 29.280 40.096 47.398 0.00 0.00 WT1 +ATOM 11894 OH2 TIP3W3847 13.449 2.692 26.813 0.00 0.00 WT1 +ATOM 11895 H1 TIP3W3847 13.614 2.476 27.731 0.00 0.00 WT1 +ATOM 11896 H2 TIP3W3847 13.722 3.606 26.728 0.00 0.00 WT1 +ATOM 11897 OH2 TIP3W3848 19.667 30.661 59.000 0.00 0.00 WT1 +ATOM 11898 H1 TIP3W3848 18.970 30.076 58.704 0.00 0.00 WT1 +ATOM 11899 H2 TIP3W3848 19.688 31.360 58.347 0.00 0.00 WT1 +ATOM 11900 OH2 TIP3W3849 49.961 35.789 67.526 0.00 0.00 WT1 +ATOM 11901 H1 TIP3W3849 50.281 35.397 68.339 0.00 0.00 WT1 +ATOM 11902 H2 TIP3W3849 49.671 35.045 66.998 0.00 0.00 WT1 +ATOM 11903 OH2 TIP3W3851 19.705 7.269 62.897 0.00 0.00 WT1 +ATOM 11904 H1 TIP3W3851 20.373 7.265 62.211 0.00 0.00 WT1 +ATOM 11905 H2 TIP3W3851 20.197 7.159 63.711 0.00 0.00 WT1 +ATOM 11906 OH2 TIP3W3852 17.967 7.391 38.935 0.00 0.00 WT1 +ATOM 11907 H1 TIP3W3852 17.109 7.805 39.028 0.00 0.00 WT1 +ATOM 11908 H2 TIP3W3852 18.416 7.914 38.271 0.00 0.00 WT1 +ATOM 11909 OH2 TIP3W3853 51.942 29.100 41.758 0.00 0.00 WT1 +ATOM 11910 H1 TIP3W3853 51.399 29.818 41.432 0.00 0.00 WT1 +ATOM 11911 H2 TIP3W3853 52.832 29.332 41.492 0.00 0.00 WT1 +ATOM 11912 OH2 TIP3W3854 14.022 16.519 31.331 0.00 0.00 WT1 +ATOM 11913 H1 TIP3W3854 14.445 16.807 32.140 0.00 0.00 WT1 +ATOM 11914 H2 TIP3W3854 14.418 17.059 30.648 0.00 0.00 WT1 +ATOM 11915 OH2 TIP3W3855 31.596 25.314 36.556 0.00 0.00 WT1 +ATOM 11916 H1 TIP3W3855 31.971 25.713 35.771 0.00 0.00 WT1 +ATOM 11917 H2 TIP3W3855 32.339 24.895 36.990 0.00 0.00 WT1 +ATOM 11918 OH2 TIP3W3856 14.472 50.162 36.249 0.00 0.00 WT1 +ATOM 11919 H1 TIP3W3856 15.247 49.688 36.549 0.00 0.00 WT1 +ATOM 11920 H2 TIP3W3856 14.774 50.660 35.489 0.00 0.00 WT1 +ATOM 11921 OH2 TIP3W3857 58.603 62.615 36.207 0.00 0.00 WT1 +ATOM 11922 H1 TIP3W3857 58.007 62.074 35.690 0.00 0.00 WT1 +ATOM 11923 H2 TIP3W3857 59.356 62.759 35.633 0.00 0.00 WT1 +ATOM 11924 OH2 TIP3W3858 45.543 31.840 26.721 0.00 0.00 WT1 +ATOM 11925 H1 TIP3W3858 45.768 31.115 26.138 0.00 0.00 WT1 +ATOM 11926 H2 TIP3W3858 45.671 31.489 27.602 0.00 0.00 WT1 +ATOM 11927 OH2 TIP3W3859 7.107 4.942 37.559 0.00 0.00 WT1 +ATOM 11928 H1 TIP3W3859 7.725 5.583 37.208 0.00 0.00 WT1 +ATOM 11929 H2 TIP3W3859 7.440 4.097 37.257 0.00 0.00 WT1 +ATOM 11930 OH2 TIP3W3860 68.351 30.964 31.710 0.00 0.00 WT1 +ATOM 11931 H1 TIP3W3860 68.621 31.858 31.502 0.00 0.00 WT1 +ATOM 11932 H2 TIP3W3860 67.397 31.011 31.777 0.00 0.00 WT1 +ATOM 11933 OH2 TIP3W3861 7.805 47.093 60.415 0.00 0.00 WT1 +ATOM 11934 H1 TIP3W3861 7.704 46.587 61.221 0.00 0.00 WT1 +ATOM 11935 H2 TIP3W3861 6.963 47.533 60.300 0.00 0.00 WT1 +ATOM 11936 OH2 TIP3W3862 66.417 30.527 14.593 0.00 0.00 WT1 +ATOM 11937 H1 TIP3W3862 66.961 30.417 15.373 0.00 0.00 WT1 +ATOM 11938 H2 TIP3W3862 66.489 29.692 14.130 0.00 0.00 WT1 +ATOM 11939 OH2 TIP3W3863 26.913 31.128 5.716 0.00 0.00 WT1 +ATOM 11940 H1 TIP3W3863 27.117 32.023 5.447 0.00 0.00 WT1 +ATOM 11941 H2 TIP3W3863 26.482 30.740 4.954 0.00 0.00 WT1 +ATOM 11942 OH2 TIP3W3864 54.061 15.334 68.913 0.00 0.00 WT1 +ATOM 11943 H1 TIP3W3864 54.049 15.965 68.193 0.00 0.00 WT1 +ATOM 11944 H2 TIP3W3864 54.109 14.480 68.483 0.00 0.00 WT1 +ATOM 11945 OH2 TIP3W3865 52.171 17.279 66.349 0.00 0.00 WT1 +ATOM 11946 H1 TIP3W3865 52.910 17.883 66.279 0.00 0.00 WT1 +ATOM 11947 H2 TIP3W3865 51.408 17.846 66.465 0.00 0.00 WT1 +ATOM 11948 OH2 TIP3W3866 64.149 8.852 52.789 0.00 0.00 WT1 +ATOM 11949 H1 TIP3W3866 64.768 8.679 52.081 0.00 0.00 WT1 +ATOM 11950 H2 TIP3W3866 63.437 9.337 52.372 0.00 0.00 WT1 +ATOM 11951 OH2 TIP3W3867 6.475 43.231 43.538 0.00 0.00 WT1 +ATOM 11952 H1 TIP3W3867 6.021 42.415 43.331 0.00 0.00 WT1 +ATOM 11953 H2 TIP3W3867 5.777 43.883 43.607 0.00 0.00 WT1 +ATOM 11954 OH2 TIP3W3868 48.705 3.302 32.659 0.00 0.00 WT1 +ATOM 11955 H1 TIP3W3868 49.017 2.987 33.507 0.00 0.00 WT1 +ATOM 11956 H2 TIP3W3868 49.018 2.652 32.031 0.00 0.00 WT1 +ATOM 11957 OH2 TIP3W3869 24.826 3.826 62.746 0.00 0.00 WT1 +ATOM 11958 H1 TIP3W3869 24.559 3.549 63.623 0.00 0.00 WT1 +ATOM 11959 H2 TIP3W3869 25.031 3.010 62.289 0.00 0.00 WT1 +ATOM 11960 OH2 TIP3W3870 53.135 1.984 39.041 0.00 0.00 WT1 +ATOM 11961 H1 TIP3W3870 52.189 2.117 38.987 0.00 0.00 WT1 +ATOM 11962 H2 TIP3W3870 53.512 2.814 38.749 0.00 0.00 WT1 +ATOM 11963 OH2 TIP3W3871 3.479 40.684 33.413 0.00 0.00 WT1 +ATOM 11964 H1 TIP3W3871 3.798 40.700 32.510 0.00 0.00 WT1 +ATOM 11965 H2 TIP3W3871 3.214 39.776 33.558 0.00 0.00 WT1 +ATOM 11966 OH2 TIP3W3873 69.358 69.944 17.333 0.00 0.00 WT1 +ATOM 11967 H1 TIP3W3873 69.865 70.718 17.089 0.00 0.00 WT1 +ATOM 11968 H2 TIP3W3873 68.575 69.987 16.784 0.00 0.00 WT1 +ATOM 11969 OH2 TIP3W3874 2.561 12.146 51.587 0.00 0.00 WT1 +ATOM 11970 H1 TIP3W3874 2.177 11.277 51.473 0.00 0.00 WT1 +ATOM 11971 H2 TIP3W3874 1.939 12.612 52.146 0.00 0.00 WT1 +ATOM 11972 OH2 TIP3W3875 36.319 43.822 8.362 0.00 0.00 WT1 +ATOM 11973 H1 TIP3W3875 36.960 43.392 8.929 0.00 0.00 WT1 +ATOM 11974 H2 TIP3W3875 36.703 44.678 8.173 0.00 0.00 WT1 +ATOM 11975 OH2 TIP3W3876 68.275 39.397 33.066 0.00 0.00 WT1 +ATOM 11976 H1 TIP3W3876 68.591 39.726 32.225 0.00 0.00 WT1 +ATOM 11977 H2 TIP3W3876 68.557 40.054 33.703 0.00 0.00 WT1 +ATOM 11978 OH2 TIP3W3877 47.681 24.454 43.667 0.00 0.00 WT1 +ATOM 11979 H1 TIP3W3877 47.794 24.252 42.738 0.00 0.00 WT1 +ATOM 11980 H2 TIP3W3877 46.774 24.215 43.856 0.00 0.00 WT1 +ATOM 11981 OH2 TIP3W3878 29.994 34.132 6.875 0.00 0.00 WT1 +ATOM 11982 H1 TIP3W3878 29.224 34.672 7.057 0.00 0.00 WT1 +ATOM 11983 H2 TIP3W3878 30.555 34.689 6.335 0.00 0.00 WT1 +ATOM 11984 OH2 TIP3W3879 57.953 26.147 45.775 0.00 0.00 WT1 +ATOM 11985 H1 TIP3W3879 58.848 25.849 45.610 0.00 0.00 WT1 +ATOM 11986 H2 TIP3W3879 58.041 26.795 46.474 0.00 0.00 WT1 +ATOM 11987 OH2 TIP3W3880 1.298 28.004 12.460 0.00 0.00 WT1 +ATOM 11988 H1 TIP3W3880 1.921 28.571 12.914 0.00 0.00 WT1 +ATOM 11989 H2 TIP3W3880 0.713 28.609 12.003 0.00 0.00 WT1 +ATOM 11990 OH2 TIP3W3881 55.058 15.758 19.202 0.00 0.00 WT1 +ATOM 11991 H1 TIP3W3881 54.997 14.930 19.679 0.00 0.00 WT1 +ATOM 11992 H2 TIP3W3881 55.945 16.071 19.377 0.00 0.00 WT1 +ATOM 11993 OH2 TIP3W3882 56.918 68.878 69.516 0.00 0.00 WT1 +ATOM 11994 H1 TIP3W3882 56.649 69.796 69.502 0.00 0.00 WT1 +ATOM 11995 H2 TIP3W3882 56.199 68.425 69.957 0.00 0.00 WT1 +ATOM 11996 OH2 TIP3W3883 13.870 69.768 40.248 0.00 0.00 WT1 +ATOM 11997 H1 TIP3W3883 14.161 70.425 40.881 0.00 0.00 WT1 +ATOM 11998 H2 TIP3W3883 13.697 70.265 39.449 0.00 0.00 WT1 +ATOM 11999 OH2 TIP3W3884 5.611 48.273 50.498 0.00 0.00 WT1 +ATOM 12000 H1 TIP3W3884 5.485 49.089 50.014 0.00 0.00 WT1 +ATOM 12001 H2 TIP3W3884 6.562 48.172 50.554 0.00 0.00 WT1 +ATOM 12002 OH2 TIP3W3885 68.394 30.910 41.886 0.00 0.00 WT1 +ATOM 12003 H1 TIP3W3885 68.159 31.521 41.187 0.00 0.00 WT1 +ATOM 12004 H2 TIP3W3885 67.857 31.181 42.632 0.00 0.00 WT1 +ATOM 12005 OH2 TIP3W3886 65.126 28.628 2.625 0.00 0.00 WT1 +ATOM 12006 H1 TIP3W3886 64.905 29.160 1.862 0.00 0.00 WT1 +ATOM 12007 H2 TIP3W3886 64.302 28.545 3.107 0.00 0.00 WT1 +ATOM 12008 OH2 TIP3W3887 20.760 4.095 45.144 0.00 0.00 WT1 +ATOM 12009 H1 TIP3W3887 20.421 4.970 44.957 0.00 0.00 WT1 +ATOM 12010 H2 TIP3W3887 19.979 3.560 45.285 0.00 0.00 WT1 +ATOM 12011 OH2 TIP3W3888 48.838 44.487 29.633 0.00 0.00 WT1 +ATOM 12012 H1 TIP3W3888 49.758 44.482 29.369 0.00 0.00 WT1 +ATOM 12013 H2 TIP3W3888 48.711 45.342 30.046 0.00 0.00 WT1 +ATOM 12014 OH2 TIP3W3889 66.512 14.065 46.411 0.00 0.00 WT1 +ATOM 12015 H1 TIP3W3889 66.347 14.042 47.354 0.00 0.00 WT1 +ATOM 12016 H2 TIP3W3889 65.710 13.719 46.019 0.00 0.00 WT1 +ATOM 12017 OH2 TIP3W3890 66.433 0.953 9.566 0.00 0.00 WT1 +ATOM 12018 H1 TIP3W3890 66.878 1.351 8.818 0.00 0.00 WT1 +ATOM 12019 H2 TIP3W3890 66.195 0.076 9.264 0.00 0.00 WT1 +ATOM 12020 OH2 TIP3W3892 25.946 59.750 29.746 0.00 0.00 WT1 +ATOM 12021 H1 TIP3W3892 26.628 60.331 29.409 0.00 0.00 WT1 +ATOM 12022 H2 TIP3W3892 25.673 60.155 30.570 0.00 0.00 WT1 +ATOM 12023 OH2 TIP3W3893 64.476 0.567 3.511 0.00 0.00 WT1 +ATOM 12024 H1 TIP3W3893 65.407 0.398 3.365 0.00 0.00 WT1 +ATOM 12025 H2 TIP3W3893 64.159 0.905 2.674 0.00 0.00 WT1 +ATOM 12026 OH2 TIP3W3895 12.639 68.376 7.493 0.00 0.00 WT1 +ATOM 12027 H1 TIP3W3895 13.062 67.531 7.343 0.00 0.00 WT1 +ATOM 12028 H2 TIP3W3895 12.248 68.603 6.649 0.00 0.00 WT1 +ATOM 12029 OH2 TIP3W3896 8.688 63.420 65.554 0.00 0.00 WT1 +ATOM 12030 H1 TIP3W3896 8.021 64.023 65.225 0.00 0.00 WT1 +ATOM 12031 H2 TIP3W3896 8.701 62.706 64.916 0.00 0.00 WT1 +ATOM 12032 OH2 TIP3W3897 3.480 50.901 67.282 0.00 0.00 WT1 +ATOM 12033 H1 TIP3W3897 3.845 51.339 66.513 0.00 0.00 WT1 +ATOM 12034 H2 TIP3W3897 2.654 50.527 66.975 0.00 0.00 WT1 +ATOM 12035 OH2 TIP3W3898 10.101 14.192 52.616 0.00 0.00 WT1 +ATOM 12036 H1 TIP3W3898 9.939 14.575 51.753 0.00 0.00 WT1 +ATOM 12037 H2 TIP3W3898 9.261 14.260 53.070 0.00 0.00 WT1 +ATOM 12038 OH2 TIP3W3899 51.220 7.805 69.272 0.00 0.00 WT1 +ATOM 12039 H1 TIP3W3899 51.371 7.581 70.190 0.00 0.00 WT1 +ATOM 12040 H2 TIP3W3899 51.768 8.575 69.119 0.00 0.00 WT1 +ATOM 12041 OH2 TIP3W3900 25.824 57.719 19.660 0.00 0.00 WT1 +ATOM 12042 H1 TIP3W3900 25.343 57.065 20.167 0.00 0.00 WT1 +ATOM 12043 H2 TIP3W3900 26.060 57.268 18.849 0.00 0.00 WT1 +ATOM 12044 OH2 TIP3W3901 40.814 5.496 32.080 0.00 0.00 WT1 +ATOM 12045 H1 TIP3W3901 40.361 4.930 31.454 0.00 0.00 WT1 +ATOM 12046 H2 TIP3W3901 41.265 4.890 32.668 0.00 0.00 WT1 +ATOM 12047 OH2 TIP3W3902 32.908 4.987 51.534 0.00 0.00 WT1 +ATOM 12048 H1 TIP3W3902 33.781 5.252 51.243 0.00 0.00 WT1 +ATOM 12049 H2 TIP3W3902 32.320 5.310 50.852 0.00 0.00 WT1 +ATOM 12050 OH2 TIP3W3903 13.877 62.691 55.939 0.00 0.00 WT1 +ATOM 12051 H1 TIP3W3903 13.145 62.901 55.360 0.00 0.00 WT1 +ATOM 12052 H2 TIP3W3903 14.123 63.530 56.329 0.00 0.00 WT1 +ATOM 12053 OH2 TIP3W3904 25.263 39.963 0.936 0.00 0.00 WT1 +ATOM 12054 H1 TIP3W3904 24.953 40.802 1.276 0.00 0.00 WT1 +ATOM 12055 H2 TIP3W3904 24.588 39.692 0.313 0.00 0.00 WT1 +ATOM 12056 OH2 TIP3W3905 24.782 17.087 32.781 0.00 0.00 WT1 +ATOM 12057 H1 TIP3W3905 23.993 17.215 32.255 0.00 0.00 WT1 +ATOM 12058 H2 TIP3W3905 25.338 17.837 32.568 0.00 0.00 WT1 +ATOM 12059 OH2 TIP3W3906 35.642 1.267 47.460 0.00 0.00 WT1 +ATOM 12060 H1 TIP3W3906 36.542 1.276 47.785 0.00 0.00 WT1 +ATOM 12061 H2 TIP3W3906 35.197 0.618 48.005 0.00 0.00 WT1 +ATOM 12062 OH2 TIP3W3907 8.659 20.148 25.824 0.00 0.00 WT1 +ATOM 12063 H1 TIP3W3907 7.904 19.587 26.002 0.00 0.00 WT1 +ATOM 12064 H2 TIP3W3907 8.590 20.854 26.467 0.00 0.00 WT1 +ATOM 12065 OH2 TIP3W3908 48.158 57.365 31.734 0.00 0.00 WT1 +ATOM 12066 H1 TIP3W3908 48.482 58.243 31.933 0.00 0.00 WT1 +ATOM 12067 H2 TIP3W3908 47.972 57.385 30.795 0.00 0.00 WT1 +ATOM 12068 OH2 TIP3W3909 3.875 55.188 12.775 0.00 0.00 WT1 +ATOM 12069 H1 TIP3W3909 3.614 54.285 12.953 0.00 0.00 WT1 +ATOM 12070 H2 TIP3W3909 3.413 55.706 13.435 0.00 0.00 WT1 +ATOM 12071 OH2 TIP3W3910 65.409 64.567 56.656 0.00 0.00 WT1 +ATOM 12072 H1 TIP3W3910 65.143 64.884 57.519 0.00 0.00 WT1 +ATOM 12073 H2 TIP3W3910 64.602 64.234 56.263 0.00 0.00 WT1 +ATOM 12074 OH2 TIP3W3911 34.741 44.167 24.796 0.00 0.00 WT1 +ATOM 12075 H1 TIP3W3911 34.024 43.972 24.193 0.00 0.00 WT1 +ATOM 12076 H2 TIP3W3911 35.425 43.538 24.566 0.00 0.00 WT1 +ATOM 12077 OH2 TIP3W3912 64.434 10.462 12.865 0.00 0.00 WT1 +ATOM 12078 H1 TIP3W3912 64.062 11.264 12.497 0.00 0.00 WT1 +ATOM 12079 H2 TIP3W3912 63.732 10.098 13.405 0.00 0.00 WT1 +ATOM 12080 OH2 TIP3W3913 59.781 64.868 7.916 0.00 0.00 WT1 +ATOM 12081 H1 TIP3W3913 58.966 65.107 7.475 0.00 0.00 WT1 +ATOM 12082 H2 TIP3W3913 60.045 64.046 7.502 0.00 0.00 WT1 +ATOM 12083 OH2 TIP3W3914 42.151 1.386 57.898 0.00 0.00 WT1 +ATOM 12084 H1 TIP3W3914 42.886 1.205 58.484 0.00 0.00 WT1 +ATOM 12085 H2 TIP3W3914 41.526 0.683 58.072 0.00 0.00 WT1 +ATOM 12086 OH2 TIP3W3915 17.342 55.187 34.694 0.00 0.00 WT1 +ATOM 12087 H1 TIP3W3915 16.740 55.928 34.761 0.00 0.00 WT1 +ATOM 12088 H2 TIP3W3915 17.207 54.848 33.809 0.00 0.00 WT1 +ATOM 12089 OH2 TIP3W3916 0.757 48.270 0.114 0.00 0.00 WT1 +ATOM 12090 H1 TIP3W3916 1.387 48.752 0.649 0.00 0.00 WT1 +ATOM 12091 H2 TIP3W3916 0.218 47.795 0.747 0.00 0.00 WT1 +ATOM 12092 OH2 TIP3W3917 46.996 13.329 8.798 0.00 0.00 WT1 +ATOM 12093 H1 TIP3W3917 46.839 12.394 8.667 0.00 0.00 WT1 +ATOM 12094 H2 TIP3W3917 46.967 13.447 9.747 0.00 0.00 WT1 +ATOM 12095 OH2 TIP3W3918 51.481 25.681 53.420 0.00 0.00 WT1 +ATOM 12096 H1 TIP3W3918 51.547 24.776 53.114 0.00 0.00 WT1 +ATOM 12097 H2 TIP3W3918 51.432 25.609 54.374 0.00 0.00 WT1 +ATOM 12098 OH2 TIP3W3919 19.177 54.071 16.861 0.00 0.00 WT1 +ATOM 12099 H1 TIP3W3919 18.664 53.285 17.048 0.00 0.00 WT1 +ATOM 12100 H2 TIP3W3919 18.839 54.384 16.022 0.00 0.00 WT1 +ATOM 12101 OH2 TIP3W3920 24.057 55.914 59.031 0.00 0.00 WT1 +ATOM 12102 H1 TIP3W3920 23.305 55.912 58.439 0.00 0.00 WT1 +ATOM 12103 H2 TIP3W3920 23.867 56.611 59.659 0.00 0.00 WT1 +ATOM 12104 OH2 TIP3W3921 11.969 53.369 18.560 0.00 0.00 WT1 +ATOM 12105 H1 TIP3W3921 12.733 53.766 18.978 0.00 0.00 WT1 +ATOM 12106 H2 TIP3W3921 11.354 54.093 18.446 0.00 0.00 WT1 +ATOM 12107 OH2 TIP3W3922 21.006 46.612 2.446 0.00 0.00 WT1 +ATOM 12108 H1 TIP3W3922 20.803 46.817 1.534 0.00 0.00 WT1 +ATOM 12109 H2 TIP3W3922 21.482 45.782 2.405 0.00 0.00 WT1 +ATOM 12110 OH2 TIP3W3923 38.122 52.533 20.217 0.00 0.00 WT1 +ATOM 12111 H1 TIP3W3923 37.702 53.374 20.399 0.00 0.00 WT1 +ATOM 12112 H2 TIP3W3923 37.399 51.948 19.991 0.00 0.00 WT1 +ATOM 12113 OH2 TIP3W3924 60.310 1.348 55.387 0.00 0.00 WT1 +ATOM 12114 H1 TIP3W3924 60.701 0.499 55.184 0.00 0.00 WT1 +ATOM 12115 H2 TIP3W3924 59.772 1.186 56.162 0.00 0.00 WT1 +ATOM 12116 OH2 TIP3W3925 1.599 40.434 44.518 0.00 0.00 WT1 +ATOM 12117 H1 TIP3W3925 1.258 41.255 44.164 0.00 0.00 WT1 +ATOM 12118 H2 TIP3W3925 2.472 40.657 44.841 0.00 0.00 WT1 +ATOM 12119 OH2 TIP3W3926 66.705 1.392 16.878 0.00 0.00 WT1 +ATOM 12120 H1 TIP3W3926 65.888 1.891 16.881 0.00 0.00 WT1 +ATOM 12121 H2 TIP3W3926 67.067 1.519 17.755 0.00 0.00 WT1 +ATOM 12122 OH2 TIP3W3928 66.612 5.698 39.705 0.00 0.00 WT1 +ATOM 12123 H1 TIP3W3928 65.824 5.276 39.363 0.00 0.00 WT1 +ATOM 12124 H2 TIP3W3928 67.125 4.983 40.081 0.00 0.00 WT1 +ATOM 12125 OH2 TIP3W3929 68.335 17.220 44.271 0.00 0.00 WT1 +ATOM 12126 H1 TIP3W3929 68.437 17.292 45.220 0.00 0.00 WT1 +ATOM 12127 H2 TIP3W3929 69.230 17.200 43.934 0.00 0.00 WT1 +ATOM 12128 OH2 TIP3W3930 44.455 15.011 56.804 0.00 0.00 WT1 +ATOM 12129 H1 TIP3W3930 44.916 14.350 56.288 0.00 0.00 WT1 +ATOM 12130 H2 TIP3W3930 44.127 15.635 56.157 0.00 0.00 WT1 +ATOM 12131 OH2 TIP3W3931 21.453 36.095 62.645 0.00 0.00 WT1 +ATOM 12132 H1 TIP3W3931 21.513 35.572 61.845 0.00 0.00 WT1 +ATOM 12133 H2 TIP3W3931 21.638 35.475 63.351 0.00 0.00 WT1 +ATOM 12134 OH2 TIP3W3932 16.289 30.326 0.951 0.00 0.00 WT1 +ATOM 12135 H1 TIP3W3932 15.335 30.260 0.930 0.00 0.00 WT1 +ATOM 12136 H2 TIP3W3932 16.574 29.965 0.112 0.00 0.00 WT1 +ATOM 12137 OH2 TIP3W3933 6.739 53.237 29.267 0.00 0.00 WT1 +ATOM 12138 H1 TIP3W3933 7.278 52.671 28.715 0.00 0.00 WT1 +ATOM 12139 H2 TIP3W3933 6.636 54.041 28.759 0.00 0.00 WT1 +ATOM 12140 OH2 TIP3W3934 30.707 47.699 26.175 0.00 0.00 WT1 +ATOM 12141 H1 TIP3W3934 30.952 47.811 27.094 0.00 0.00 WT1 +ATOM 12142 H2 TIP3W3934 29.798 47.994 26.131 0.00 0.00 WT1 +ATOM 12143 OH2 TIP3W3935 67.848 56.760 7.664 0.00 0.00 WT1 +ATOM 12144 H1 TIP3W3935 67.075 56.257 7.920 0.00 0.00 WT1 +ATOM 12145 H2 TIP3W3935 68.449 56.108 7.302 0.00 0.00 WT1 +ATOM 12146 OH2 TIP3W3936 15.342 13.960 5.171 0.00 0.00 WT1 +ATOM 12147 H1 TIP3W3936 14.833 14.482 4.551 0.00 0.00 WT1 +ATOM 12148 H2 TIP3W3936 15.932 13.443 4.623 0.00 0.00 WT1 +ATOM 12149 OH2 TIP3W3937 38.592 31.683 28.008 0.00 0.00 WT1 +ATOM 12150 H1 TIP3W3937 38.783 30.751 27.904 0.00 0.00 WT1 +ATOM 12151 H2 TIP3W3937 39.171 32.118 27.382 0.00 0.00 WT1 +ATOM 12152 OH2 TIP3W3938 45.456 47.099 12.525 0.00 0.00 WT1 +ATOM 12153 H1 TIP3W3938 45.291 46.843 13.433 0.00 0.00 WT1 +ATOM 12154 H2 TIP3W3938 45.231 48.028 12.493 0.00 0.00 WT1 +ATOM 12155 OH2 TIP3W3939 54.868 62.398 39.241 0.00 0.00 WT1 +ATOM 12156 H1 TIP3W3939 55.322 61.625 39.576 0.00 0.00 WT1 +ATOM 12157 H2 TIP3W3939 53.960 62.116 39.135 0.00 0.00 WT1 +ATOM 12158 OH2 TIP3W3940 39.018 60.343 43.261 0.00 0.00 WT1 +ATOM 12159 H1 TIP3W3940 39.574 59.595 43.477 0.00 0.00 WT1 +ATOM 12160 H2 TIP3W3940 39.610 61.095 43.276 0.00 0.00 WT1 +ATOM 12161 OH2 TIP3W3941 21.599 6.547 61.045 0.00 0.00 WT1 +ATOM 12162 H1 TIP3W3941 21.856 5.656 60.805 0.00 0.00 WT1 +ATOM 12163 H2 TIP3W3941 22.244 7.107 60.613 0.00 0.00 WT1 +ATOM 12164 OH2 TIP3W3942 31.137 40.030 12.356 0.00 0.00 WT1 +ATOM 12165 H1 TIP3W3942 30.826 39.940 11.455 0.00 0.00 WT1 +ATOM 12166 H2 TIP3W3942 32.046 40.316 12.269 0.00 0.00 WT1 +ATOM 12167 OH2 TIP3W3943 3.395 26.893 68.145 0.00 0.00 WT1 +ATOM 12168 H1 TIP3W3943 2.744 26.595 68.781 0.00 0.00 WT1 +ATOM 12169 H2 TIP3W3943 3.347 27.848 68.183 0.00 0.00 WT1 +ATOM 12170 OH2 TIP3W3944 14.428 13.743 67.297 0.00 0.00 WT1 +ATOM 12171 H1 TIP3W3944 13.649 14.137 67.689 0.00 0.00 WT1 +ATOM 12172 H2 TIP3W3944 14.116 12.921 66.918 0.00 0.00 WT1 +ATOM 12173 OH2 TIP3W3945 31.154 67.129 22.587 0.00 0.00 WT1 +ATOM 12174 H1 TIP3W3945 30.827 67.017 21.694 0.00 0.00 WT1 +ATOM 12175 H2 TIP3W3945 30.371 67.093 23.136 0.00 0.00 WT1 +ATOM 12176 OH2 TIP3W3946 13.933 47.620 58.110 0.00 0.00 WT1 +ATOM 12177 H1 TIP3W3946 14.163 46.965 58.769 0.00 0.00 WT1 +ATOM 12178 H2 TIP3W3946 13.228 47.215 57.605 0.00 0.00 WT1 +ATOM 12179 OH2 TIP3W3947 54.757 42.619 17.778 0.00 0.00 WT1 +ATOM 12180 H1 TIP3W3947 55.054 43.527 17.704 0.00 0.00 WT1 +ATOM 12181 H2 TIP3W3947 53.805 42.684 17.858 0.00 0.00 WT1 +ATOM 12182 OH2 TIP3W3948 57.053 20.310 34.492 0.00 0.00 WT1 +ATOM 12183 H1 TIP3W3948 56.581 21.019 34.056 0.00 0.00 WT1 +ATOM 12184 H2 TIP3W3948 57.867 20.713 34.794 0.00 0.00 WT1 +ATOM 12185 OH2 TIP3W3949 57.503 47.319 34.914 0.00 0.00 WT1 +ATOM 12186 H1 TIP3W3949 57.653 47.790 34.094 0.00 0.00 WT1 +ATOM 12187 H2 TIP3W3949 57.054 46.516 34.651 0.00 0.00 WT1 +ATOM 12188 OH2 TIP3W3950 66.849 52.580 17.868 0.00 0.00 WT1 +ATOM 12189 H1 TIP3W3950 66.198 52.340 17.208 0.00 0.00 WT1 +ATOM 12190 H2 TIP3W3950 66.339 52.731 18.664 0.00 0.00 WT1 +ATOM 12191 OH2 TIP3W3951 8.556 16.801 33.893 0.00 0.00 WT1 +ATOM 12192 H1 TIP3W3951 8.224 15.913 34.027 0.00 0.00 WT1 +ATOM 12193 H2 TIP3W3951 7.882 17.368 34.266 0.00 0.00 WT1 +ATOM 12194 OH2 TIP3W3952 35.005 66.133 46.945 0.00 0.00 WT1 +ATOM 12195 H1 TIP3W3952 34.716 67.019 46.723 0.00 0.00 WT1 +ATOM 12196 H2 TIP3W3952 35.392 65.798 46.136 0.00 0.00 WT1 +ATOM 12197 OH2 TIP3W3953 9.209 63.695 17.888 0.00 0.00 WT1 +ATOM 12198 H1 TIP3W3953 8.858 63.081 17.243 0.00 0.00 WT1 +ATOM 12199 H2 TIP3W3953 10.151 63.527 17.892 0.00 0.00 WT1 +ATOM 12200 OH2 TIP3W3954 42.720 7.116 18.949 0.00 0.00 WT1 +ATOM 12201 H1 TIP3W3954 42.600 7.678 18.184 0.00 0.00 WT1 +ATOM 12202 H2 TIP3W3954 41.916 7.227 19.457 0.00 0.00 WT1 +ATOM 12203 OH2 TIP3W3955 7.292 49.788 15.639 0.00 0.00 WT1 +ATOM 12204 H1 TIP3W3955 7.255 50.295 14.828 0.00 0.00 WT1 +ATOM 12205 H2 TIP3W3955 6.667 49.076 15.505 0.00 0.00 WT1 +ATOM 12206 OH2 TIP3W3956 58.339 65.135 46.658 0.00 0.00 WT1 +ATOM 12207 H1 TIP3W3956 57.995 64.671 45.895 0.00 0.00 WT1 +ATOM 12208 H2 TIP3W3956 58.619 64.441 47.255 0.00 0.00 WT1 +ATOM 12209 OH2 TIP3W3957 32.027 29.194 54.828 0.00 0.00 WT1 +ATOM 12210 H1 TIP3W3957 31.747 30.032 55.197 0.00 0.00 WT1 +ATOM 12211 H2 TIP3W3957 31.840 29.270 53.892 0.00 0.00 WT1 +ATOM 12212 OH2 TIP3W3958 28.571 18.955 53.817 0.00 0.00 WT1 +ATOM 12213 H1 TIP3W3958 28.659 19.636 54.483 0.00 0.00 WT1 +ATOM 12214 H2 TIP3W3958 27.730 19.137 53.397 0.00 0.00 WT1 +ATOM 12215 OH2 TIP3W3959 54.836 48.367 51.550 0.00 0.00 WT1 +ATOM 12216 H1 TIP3W3959 55.187 47.547 51.203 0.00 0.00 WT1 +ATOM 12217 H2 TIP3W3959 55.252 48.463 52.407 0.00 0.00 WT1 +ATOM 12218 OH2 TIP3W3960 5.396 41.331 11.262 0.00 0.00 WT1 +ATOM 12219 H1 TIP3W3960 4.741 41.042 10.627 0.00 0.00 WT1 +ATOM 12220 H2 TIP3W3960 5.938 40.557 11.417 0.00 0.00 WT1 +ATOM 12221 OH2 TIP3W3961 29.664 37.539 20.804 0.00 0.00 WT1 +ATOM 12222 H1 TIP3W3961 30.592 37.529 20.570 0.00 0.00 WT1 +ATOM 12223 H2 TIP3W3961 29.246 36.977 20.151 0.00 0.00 WT1 +ATOM 12224 OH2 TIP3W3962 6.931 47.835 53.932 0.00 0.00 WT1 +ATOM 12225 H1 TIP3W3962 7.548 47.771 53.203 0.00 0.00 WT1 +ATOM 12226 H2 TIP3W3962 6.725 48.768 53.991 0.00 0.00 WT1 +ATOM 12227 OH2 TIP3W3963 15.270 33.898 20.509 0.00 0.00 WT1 +ATOM 12228 H1 TIP3W3963 14.888 34.406 19.794 0.00 0.00 WT1 +ATOM 12229 H2 TIP3W3963 16.010 34.426 20.810 0.00 0.00 WT1 +ATOM 12230 OH2 TIP3W3964 66.706 49.966 16.706 0.00 0.00 WT1 +ATOM 12231 H1 TIP3W3964 67.529 50.311 17.053 0.00 0.00 WT1 +ATOM 12232 H2 TIP3W3964 66.076 50.090 17.415 0.00 0.00 WT1 +ATOM 12233 OH2 TIP3W3965 59.570 64.146 66.197 0.00 0.00 WT1 +ATOM 12234 H1 TIP3W3965 59.577 63.490 66.894 0.00 0.00 WT1 +ATOM 12235 H2 TIP3W3965 59.608 64.985 66.656 0.00 0.00 WT1 +ATOM 12236 OH2 TIP3W3966 47.228 11.640 57.506 0.00 0.00 WT1 +ATOM 12237 H1 TIP3W3966 47.778 11.074 56.965 0.00 0.00 WT1 +ATOM 12238 H2 TIP3W3966 46.343 11.512 57.165 0.00 0.00 WT1 +ATOM 12239 OH2 TIP3W3967 12.599 54.981 25.135 0.00 0.00 WT1 +ATOM 12240 H1 TIP3W3967 11.887 54.917 24.498 0.00 0.00 WT1 +ATOM 12241 H2 TIP3W3967 13.358 54.611 24.685 0.00 0.00 WT1 +ATOM 12242 OH2 TIP3W3968 32.214 55.867 25.550 0.00 0.00 WT1 +ATOM 12243 H1 TIP3W3968 31.312 55.549 25.519 0.00 0.00 WT1 +ATOM 12244 H2 TIP3W3968 32.742 55.079 25.679 0.00 0.00 WT1 +ATOM 12245 OH2 TIP3W3969 25.423 50.706 28.677 0.00 0.00 WT1 +ATOM 12246 H1 TIP3W3969 24.942 50.093 29.233 0.00 0.00 WT1 +ATOM 12247 H2 TIP3W3969 25.154 50.484 27.785 0.00 0.00 WT1 +ATOM 12248 OH2 TIP3W3970 48.139 54.847 67.969 0.00 0.00 WT1 +ATOM 12249 H1 TIP3W3970 48.725 55.020 68.706 0.00 0.00 WT1 +ATOM 12250 H2 TIP3W3970 48.705 54.892 67.198 0.00 0.00 WT1 +ATOM 12251 OH2 TIP3W3971 49.647 38.267 15.830 0.00 0.00 WT1 +ATOM 12252 H1 TIP3W3971 48.773 38.519 16.130 0.00 0.00 WT1 +ATOM 12253 H2 TIP3W3971 49.799 37.409 16.226 0.00 0.00 WT1 +ATOM 12254 OH2 TIP3W3972 43.142 17.790 68.380 0.00 0.00 WT1 +ATOM 12255 H1 TIP3W3972 42.434 17.369 68.867 0.00 0.00 WT1 +ATOM 12256 H2 TIP3W3972 43.412 18.523 68.933 0.00 0.00 WT1 +ATOM 12257 OH2 TIP3W3973 28.763 7.986 20.528 0.00 0.00 WT1 +ATOM 12258 H1 TIP3W3973 28.145 8.366 21.152 0.00 0.00 WT1 +ATOM 12259 H2 TIP3W3973 28.380 7.140 20.296 0.00 0.00 WT1 +ATOM 12260 OH2 TIP3W3974 34.230 33.566 68.159 0.00 0.00 WT1 +ATOM 12261 H1 TIP3W3974 33.893 32.855 67.615 0.00 0.00 WT1 +ATOM 12262 H2 TIP3W3974 33.476 33.851 68.676 0.00 0.00 WT1 +ATOM 12263 OH2 TIP3W3975 9.645 56.363 32.236 0.00 0.00 WT1 +ATOM 12264 H1 TIP3W3975 9.851 55.918 33.058 0.00 0.00 WT1 +ATOM 12265 H2 TIP3W3975 10.384 56.954 32.091 0.00 0.00 WT1 +ATOM 12266 OH2 TIP3W3976 16.530 13.666 58.882 0.00 0.00 WT1 +ATOM 12267 H1 TIP3W3976 16.853 14.502 58.547 0.00 0.00 WT1 +ATOM 12268 H2 TIP3W3976 16.693 13.706 59.825 0.00 0.00 WT1 +ATOM 12269 OH2 TIP3W3977 0.891 24.754 33.044 0.00 0.00 WT1 +ATOM 12270 H1 TIP3W3977 1.077 23.983 32.508 0.00 0.00 WT1 +ATOM 12271 H2 TIP3W3977 0.542 24.399 33.861 0.00 0.00 WT1 +ATOM 12272 OH2 TIP3W3978 37.703 16.170 20.293 0.00 0.00 WT1 +ATOM 12273 H1 TIP3W3978 38.027 15.921 21.159 0.00 0.00 WT1 +ATOM 12274 H2 TIP3W3978 36.753 16.080 20.357 0.00 0.00 WT1 +ATOM 12275 OH2 TIP3W3979 17.753 27.110 60.201 0.00 0.00 WT1 +ATOM 12276 H1 TIP3W3979 16.960 27.074 59.666 0.00 0.00 WT1 +ATOM 12277 H2 TIP3W3979 18.157 26.250 60.089 0.00 0.00 WT1 +ATOM 12278 OH2 TIP3W3980 68.568 61.145 14.813 0.00 0.00 WT1 +ATOM 12279 H1 TIP3W3980 69.193 61.477 14.169 0.00 0.00 WT1 +ATOM 12280 H2 TIP3W3980 68.393 61.894 15.384 0.00 0.00 WT1 +ATOM 12281 OH2 TIP3W3981 68.115 61.782 21.222 0.00 0.00 WT1 +ATOM 12282 H1 TIP3W3981 68.331 61.894 22.148 0.00 0.00 WT1 +ATOM 12283 H2 TIP3W3981 67.704 62.610 20.971 0.00 0.00 WT1 +ATOM 12284 OH2 TIP3W3982 6.267 35.327 39.351 0.00 0.00 WT1 +ATOM 12285 H1 TIP3W3982 5.604 34.698 39.633 0.00 0.00 WT1 +ATOM 12286 H2 TIP3W3982 5.905 35.716 38.554 0.00 0.00 WT1 +ATOM 12287 OH2 TIP3W3983 44.340 28.395 28.828 0.00 0.00 WT1 +ATOM 12288 H1 TIP3W3983 43.994 28.473 27.939 0.00 0.00 WT1 +ATOM 12289 H2 TIP3W3983 44.807 29.217 28.977 0.00 0.00 WT1 +ATOM 12290 OH2 TIP3W3984 25.988 12.697 14.958 0.00 0.00 WT1 +ATOM 12291 H1 TIP3W3984 25.583 13.214 14.261 0.00 0.00 WT1 +ATOM 12292 H2 TIP3W3984 26.918 12.679 14.733 0.00 0.00 WT1 +ATOM 12293 OH2 TIP3W3985 5.055 48.111 40.277 0.00 0.00 WT1 +ATOM 12294 H1 TIP3W3985 5.307 48.892 40.768 0.00 0.00 WT1 +ATOM 12295 H2 TIP3W3985 5.264 47.382 40.860 0.00 0.00 WT1 +ATOM 12296 OH2 TIP3W3986 29.169 59.998 57.452 0.00 0.00 WT1 +ATOM 12297 H1 TIP3W3986 30.020 59.910 57.882 0.00 0.00 WT1 +ATOM 12298 H2 TIP3W3986 28.894 60.895 57.644 0.00 0.00 WT1 +ATOM 12299 OH2 TIP3W3987 55.721 49.920 56.714 0.00 0.00 WT1 +ATOM 12300 H1 TIP3W3987 55.515 50.348 57.545 0.00 0.00 WT1 +ATOM 12301 H2 TIP3W3987 56.500 50.376 56.395 0.00 0.00 WT1 +ATOM 12302 OH2 TIP3W3988 56.429 28.138 1.653 0.00 0.00 WT1 +ATOM 12303 H1 TIP3W3988 55.706 27.672 1.233 0.00 0.00 WT1 +ATOM 12304 H2 TIP3W3988 56.318 29.049 1.379 0.00 0.00 WT1 +ATOM 12305 OH2 TIP3W3989 20.451 48.523 10.728 0.00 0.00 WT1 +ATOM 12306 H1 TIP3W3989 20.267 47.778 11.301 0.00 0.00 WT1 +ATOM 12307 H2 TIP3W3989 21.006 48.162 10.036 0.00 0.00 WT1 +ATOM 12308 OH2 TIP3W3990 2.301 58.047 48.760 0.00 0.00 WT1 +ATOM 12309 H1 TIP3W3990 1.976 58.916 48.992 0.00 0.00 WT1 +ATOM 12310 H2 TIP3W3990 2.299 58.038 47.803 0.00 0.00 WT1 +ATOM 12311 OH2 TIP3W3991 66.256 5.884 7.733 0.00 0.00 WT1 +ATOM 12312 H1 TIP3W3991 65.317 6.068 7.722 0.00 0.00 WT1 +ATOM 12313 H2 TIP3W3991 66.661 6.682 7.394 0.00 0.00 WT1 +ATOM 12314 OH2 TIP3W3992 47.129 53.973 33.203 0.00 0.00 WT1 +ATOM 12315 H1 TIP3W3992 46.662 54.665 33.672 0.00 0.00 WT1 +ATOM 12316 H2 TIP3W3992 47.918 54.401 32.870 0.00 0.00 WT1 +ATOM 12317 OH2 TIP3W3993 9.447 30.019 64.209 0.00 0.00 WT1 +ATOM 12318 H1 TIP3W3993 8.847 29.383 63.820 0.00 0.00 WT1 +ATOM 12319 H2 TIP3W3993 9.297 30.825 63.715 0.00 0.00 WT1 +ATOM 12320 OH2 TIP3W3995 5.341 69.636 32.088 0.00 0.00 WT1 +ATOM 12321 H1 TIP3W3995 5.335 70.538 31.769 0.00 0.00 WT1 +ATOM 12322 H2 TIP3W3995 6.225 69.509 32.433 0.00 0.00 WT1 +ATOM 12323 OH2 TIP3W3996 41.377 62.890 2.640 0.00 0.00 WT1 +ATOM 12324 H1 TIP3W3996 41.196 61.975 2.424 0.00 0.00 WT1 +ATOM 12325 H2 TIP3W3996 42.296 62.896 2.906 0.00 0.00 WT1 +ATOM 12326 OH2 TIP3W3997 68.996 67.088 21.786 0.00 0.00 WT1 +ATOM 12327 H1 TIP3W3997 69.360 67.914 22.105 0.00 0.00 WT1 +ATOM 12328 H2 TIP3W3997 69.158 67.104 20.842 0.00 0.00 WT1 +ATOM 12329 OH2 TIP3W3998 40.884 58.399 47.478 0.00 0.00 WT1 +ATOM 12330 H1 TIP3W3998 40.561 57.501 47.556 0.00 0.00 WT1 +ATOM 12331 H2 TIP3W3998 41.018 58.685 48.382 0.00 0.00 WT1 +ATOM 12332 OH2 TIP3W3999 36.235 51.750 43.048 0.00 0.00 WT1 +ATOM 12333 H1 TIP3W3999 35.829 52.549 43.385 0.00 0.00 WT1 +ATOM 12334 H2 TIP3W3999 36.904 52.061 42.439 0.00 0.00 WT1 +ATOM 12335 OH2 TIP3W4000 22.508 12.753 56.939 0.00 0.00 WT1 +ATOM 12336 H1 TIP3W4000 21.634 12.956 56.605 0.00 0.00 WT1 +ATOM 12337 H2 TIP3W4000 22.607 11.812 56.796 0.00 0.00 WT1 +ATOM 12338 OH2 TIP3W4001 57.771 36.898 8.125 0.00 0.00 WT1 +ATOM 12339 H1 TIP3W4001 57.830 37.671 8.685 0.00 0.00 WT1 +ATOM 12340 H2 TIP3W4001 58.205 36.206 8.623 0.00 0.00 WT1 +ATOM 12341 OH2 TIP3W4002 24.431 56.248 36.124 0.00 0.00 WT1 +ATOM 12342 H1 TIP3W4002 24.951 56.374 35.331 0.00 0.00 WT1 +ATOM 12343 H2 TIP3W4002 23.578 56.628 35.915 0.00 0.00 WT1 +ATOM 12344 OH2 TIP3W4004 31.466 61.328 39.402 0.00 0.00 WT1 +ATOM 12345 H1 TIP3W4004 31.897 61.274 40.255 0.00 0.00 WT1 +ATOM 12346 H2 TIP3W4004 31.343 60.417 39.137 0.00 0.00 WT1 +ATOM 12347 OH2 TIP3W4005 43.852 64.286 15.332 0.00 0.00 WT1 +ATOM 12348 H1 TIP3W4005 43.559 63.999 16.197 0.00 0.00 WT1 +ATOM 12349 H2 TIP3W4005 44.290 63.521 14.961 0.00 0.00 WT1 +ATOM 12350 OH2 TIP3W4006 28.073 27.988 9.695 0.00 0.00 WT1 +ATOM 12351 H1 TIP3W4006 27.457 28.362 9.065 0.00 0.00 WT1 +ATOM 12352 H2 TIP3W4006 28.455 27.237 9.241 0.00 0.00 WT1 +ATOM 12353 OH2 TIP3W4007 34.697 24.412 45.655 0.00 0.00 WT1 +ATOM 12354 H1 TIP3W4007 33.987 24.487 45.018 0.00 0.00 WT1 +ATOM 12355 H2 TIP3W4007 34.418 23.712 46.245 0.00 0.00 WT1 +ATOM 12356 OH2 TIP3W4008 61.269 34.064 49.195 0.00 0.00 WT1 +ATOM 12357 H1 TIP3W4008 61.761 33.713 49.938 0.00 0.00 WT1 +ATOM 12358 H2 TIP3W4008 60.442 34.361 49.575 0.00 0.00 WT1 +ATOM 12359 OH2 TIP3W4009 21.055 24.906 8.670 0.00 0.00 WT1 +ATOM 12360 H1 TIP3W4009 21.651 25.348 9.275 0.00 0.00 WT1 +ATOM 12361 H2 TIP3W4009 20.181 25.157 8.969 0.00 0.00 WT1 +ATOM 12362 OH2 TIP3W4010 60.920 68.704 29.839 0.00 0.00 WT1 +ATOM 12363 H1 TIP3W4010 60.326 69.190 30.410 0.00 0.00 WT1 +ATOM 12364 H2 TIP3W4010 60.955 69.221 29.034 0.00 0.00 WT1 +ATOM 12365 OH2 TIP3W4011 2.164 57.521 45.506 0.00 0.00 WT1 +ATOM 12366 H1 TIP3W4011 2.701 57.292 44.748 0.00 0.00 WT1 +ATOM 12367 H2 TIP3W4011 1.605 56.756 45.644 0.00 0.00 WT1 +ATOM 12368 OH2 TIP3W4012 20.801 26.677 31.229 0.00 0.00 WT1 +ATOM 12369 H1 TIP3W4012 20.439 26.759 32.112 0.00 0.00 WT1 +ATOM 12370 H2 TIP3W4012 21.470 25.997 31.306 0.00 0.00 WT1 +ATOM 12371 OH2 TIP3W4013 46.949 58.183 51.097 0.00 0.00 WT1 +ATOM 12372 H1 TIP3W4013 47.090 58.068 50.157 0.00 0.00 WT1 +ATOM 12373 H2 TIP3W4013 46.410 57.435 51.352 0.00 0.00 WT1 +ATOM 12374 OH2 TIP3W4014 5.603 20.638 54.638 0.00 0.00 WT1 +ATOM 12375 H1 TIP3W4014 4.870 20.077 54.387 0.00 0.00 WT1 +ATOM 12376 H2 TIP3W4014 5.274 21.145 55.381 0.00 0.00 WT1 +ATOM 12377 OH2 TIP3W4015 1.616 2.701 40.757 0.00 0.00 WT1 +ATOM 12378 H1 TIP3W4015 1.755 1.954 40.176 0.00 0.00 WT1 +ATOM 12379 H2 TIP3W4015 1.443 3.435 40.168 0.00 0.00 WT1 +ATOM 12380 OH2 TIP3W4016 58.778 32.423 44.754 0.00 0.00 WT1 +ATOM 12381 H1 TIP3W4016 59.545 32.592 45.300 0.00 0.00 WT1 +ATOM 12382 H2 TIP3W4016 58.044 32.411 45.368 0.00 0.00 WT1 +ATOM 12383 OH2 TIP3W4017 20.600 34.905 55.920 0.00 0.00 WT1 +ATOM 12384 H1 TIP3W4017 20.794 35.814 55.690 0.00 0.00 WT1 +ATOM 12385 H2 TIP3W4017 20.763 34.855 56.861 0.00 0.00 WT1 +ATOM 12386 OH2 TIP3W4018 22.082 52.055 20.315 0.00 0.00 WT1 +ATOM 12387 H1 TIP3W4018 21.657 51.197 20.333 0.00 0.00 WT1 +ATOM 12388 H2 TIP3W4018 22.815 51.947 19.709 0.00 0.00 WT1 +ATOM 12389 OH2 TIP3W4019 17.360 13.191 39.099 0.00 0.00 WT1 +ATOM 12390 H1 TIP3W4019 17.337 12.808 38.222 0.00 0.00 WT1 +ATOM 12391 H2 TIP3W4019 17.659 12.480 39.664 0.00 0.00 WT1 +ATOM 12392 OH2 TIP3W4020 2.285 8.939 49.947 0.00 0.00 WT1 +ATOM 12393 H1 TIP3W4020 2.492 8.943 49.013 0.00 0.00 WT1 +ATOM 12394 H2 TIP3W4020 3.086 8.628 50.369 0.00 0.00 WT1 +ATOM 12395 OH2 TIP3W4021 67.104 4.467 25.306 0.00 0.00 WT1 +ATOM 12396 H1 TIP3W4021 66.680 4.148 26.102 0.00 0.00 WT1 +ATOM 12397 H2 TIP3W4021 67.811 3.843 25.143 0.00 0.00 WT1 +ATOM 12398 OH2 TIP3W4022 50.698 50.861 22.599 0.00 0.00 WT1 +ATOM 12399 H1 TIP3W4022 50.363 50.441 23.391 0.00 0.00 WT1 +ATOM 12400 H2 TIP3W4022 50.488 51.788 22.712 0.00 0.00 WT1 +ATOM 12401 OH2 TIP3W4023 34.407 60.941 33.538 0.00 0.00 WT1 +ATOM 12402 H1 TIP3W4023 33.517 60.914 33.889 0.00 0.00 WT1 +ATOM 12403 H2 TIP3W4023 34.824 60.149 33.878 0.00 0.00 WT1 +ATOM 12404 OH2 TIP3W4024 64.831 0.170 41.548 0.00 0.00 WT1 +ATOM 12405 H1 TIP3W4024 65.548 0.616 41.999 0.00 0.00 WT1 +ATOM 12406 H2 TIP3W4024 64.815 0.561 40.675 0.00 0.00 WT1 +ATOM 12407 OH2 TIP3W4025 60.336 16.832 62.401 0.00 0.00 WT1 +ATOM 12408 H1 TIP3W4025 60.245 17.761 62.612 0.00 0.00 WT1 +ATOM 12409 H2 TIP3W4025 61.277 16.665 62.452 0.00 0.00 WT1 +ATOM 12410 OH2 TIP3W4026 32.357 21.888 58.375 0.00 0.00 WT1 +ATOM 12411 H1 TIP3W4026 32.234 22.803 58.125 0.00 0.00 WT1 +ATOM 12412 H2 TIP3W4026 32.366 21.412 57.544 0.00 0.00 WT1 +ATOM 12413 OH2 TIP3W4027 51.115 32.133 22.432 0.00 0.00 WT1 +ATOM 12414 H1 TIP3W4027 50.999 31.374 23.004 0.00 0.00 WT1 +ATOM 12415 H2 TIP3W4027 51.555 32.782 22.980 0.00 0.00 WT1 +ATOM 12416 OH2 TIP3W4028 45.805 44.424 27.304 0.00 0.00 WT1 +ATOM 12417 H1 TIP3W4028 46.058 44.510 26.385 0.00 0.00 WT1 +ATOM 12418 H2 TIP3W4028 45.570 45.312 27.573 0.00 0.00 WT1 +ATOM 12419 OH2 TIP3W4029 55.143 42.398 20.573 0.00 0.00 WT1 +ATOM 12420 H1 TIP3W4029 55.293 43.199 21.076 0.00 0.00 WT1 +ATOM 12421 H2 TIP3W4029 55.184 42.678 19.659 0.00 0.00 WT1 +ATOM 12422 OH2 TIP3W4030 36.416 0.830 22.611 0.00 0.00 WT1 +ATOM 12423 H1 TIP3W4030 37.109 0.679 21.968 0.00 0.00 WT1 +ATOM 12424 H2 TIP3W4030 35.856 1.493 22.208 0.00 0.00 WT1 +ATOM 12425 OH2 TIP3W4031 9.132 44.717 7.982 0.00 0.00 WT1 +ATOM 12426 H1 TIP3W4031 8.936 45.648 7.881 0.00 0.00 WT1 +ATOM 12427 H2 TIP3W4031 9.927 44.581 7.467 0.00 0.00 WT1 +ATOM 12428 OH2 TIP3W4032 7.736 10.627 3.381 0.00 0.00 WT1 +ATOM 12429 H1 TIP3W4032 8.639 10.891 3.558 0.00 0.00 WT1 +ATOM 12430 H2 TIP3W4032 7.302 11.432 3.099 0.00 0.00 WT1 +ATOM 12431 OH2 TIP3W4033 50.610 13.121 31.546 0.00 0.00 WT1 +ATOM 12432 H1 TIP3W4033 50.678 12.169 31.623 0.00 0.00 WT1 +ATOM 12433 H2 TIP3W4033 50.565 13.283 30.604 0.00 0.00 WT1 +ATOM 12434 OH2 TIP3W4034 69.622 43.881 58.506 0.00 0.00 WT1 +ATOM 12435 H1 TIP3W4034 68.782 44.150 58.878 0.00 0.00 WT1 +ATOM 12436 H2 TIP3W4034 70.200 44.630 58.653 0.00 0.00 WT1 +ATOM 12437 OH2 TIP3W4035 39.082 67.513 54.184 0.00 0.00 WT1 +ATOM 12438 H1 TIP3W4035 39.288 68.350 54.600 0.00 0.00 WT1 +ATOM 12439 H2 TIP3W4035 38.126 67.473 54.186 0.00 0.00 WT1 +ATOM 12440 OH2 TIP3W4036 64.944 70.305 28.494 0.00 0.00 WT1 +ATOM 12441 H1 TIP3W4036 65.243 69.414 28.679 0.00 0.00 WT1 +ATOM 12442 H2 TIP3W4036 64.456 70.562 29.276 0.00 0.00 WT1 +ATOM 12443 OH2 TIP3W4037 15.455 25.322 65.995 0.00 0.00 WT1 +ATOM 12444 H1 TIP3W4037 15.039 24.853 66.718 0.00 0.00 WT1 +ATOM 12445 H2 TIP3W4037 14.767 25.889 65.648 0.00 0.00 WT1 +ATOM 12446 OH2 TIP3W4039 45.109 1.030 1.759 0.00 0.00 WT1 +ATOM 12447 H1 TIP3W4039 44.186 1.248 1.890 0.00 0.00 WT1 +ATOM 12448 H2 TIP3W4039 45.177 0.111 2.020 0.00 0.00 WT1 +ATOM 12449 OH2 TIP3W4040 33.246 32.926 16.061 0.00 0.00 WT1 +ATOM 12450 H1 TIP3W4040 32.762 33.394 15.380 0.00 0.00 WT1 +ATOM 12451 H2 TIP3W4040 32.572 32.621 16.668 0.00 0.00 WT1 +ATOM 12452 OH2 TIP3W4041 36.232 42.550 14.793 0.00 0.00 WT1 +ATOM 12453 H1 TIP3W4041 35.443 43.091 14.826 0.00 0.00 WT1 +ATOM 12454 H2 TIP3W4041 36.703 42.762 15.598 0.00 0.00 WT1 +ATOM 12455 OH2 TIP3W4042 11.100 58.592 28.917 0.00 0.00 WT1 +ATOM 12456 H1 TIP3W4042 11.722 58.883 28.251 0.00 0.00 WT1 +ATOM 12457 H2 TIP3W4042 10.265 58.980 28.653 0.00 0.00 WT1 +ATOM 12458 OH2 TIP3W4043 20.002 32.339 7.800 0.00 0.00 WT1 +ATOM 12459 H1 TIP3W4043 19.370 32.696 8.424 0.00 0.00 WT1 +ATOM 12460 H2 TIP3W4043 19.478 32.105 7.034 0.00 0.00 WT1 +ATOM 12461 OH2 TIP3W4044 62.380 14.102 5.537 0.00 0.00 WT1 +ATOM 12462 H1 TIP3W4044 62.430 14.920 5.042 0.00 0.00 WT1 +ATOM 12463 H2 TIP3W4044 62.896 14.267 6.326 0.00 0.00 WT1 +ATOM 12464 OH2 TIP3W4045 69.620 9.166 3.410 0.00 0.00 WT1 +ATOM 12465 H1 TIP3W4045 70.035 9.550 4.182 0.00 0.00 WT1 +ATOM 12466 H2 TIP3W4045 69.026 9.847 3.093 0.00 0.00 WT1 +ATOM 12467 OH2 TIP3W4046 55.348 17.378 31.330 0.00 0.00 WT1 +ATOM 12468 H1 TIP3W4046 54.479 16.982 31.388 0.00 0.00 WT1 +ATOM 12469 H2 TIP3W4046 55.798 16.871 30.653 0.00 0.00 WT1 +ATOM 12470 OH2 TIP3W4047 56.775 18.373 36.879 0.00 0.00 WT1 +ATOM 12471 H1 TIP3W4047 57.031 18.268 35.962 0.00 0.00 WT1 +ATOM 12472 H2 TIP3W4047 56.746 19.320 37.013 0.00 0.00 WT1 +ATOM 12473 OH2 TIP3W4048 43.008 17.528 17.443 0.00 0.00 WT1 +ATOM 12474 H1 TIP3W4048 43.382 17.548 18.324 0.00 0.00 WT1 +ATOM 12475 H2 TIP3W4048 43.054 18.436 17.142 0.00 0.00 WT1 +ATOM 12476 OH2 TIP3W4049 18.112 17.296 17.348 0.00 0.00 WT1 +ATOM 12477 H1 TIP3W4049 18.219 16.912 18.219 0.00 0.00 WT1 +ATOM 12478 H2 TIP3W4049 19.006 17.405 17.023 0.00 0.00 WT1 +ATOM 12479 OH2 TIP3W4050 4.706 30.764 21.419 0.00 0.00 WT1 +ATOM 12480 H1 TIP3W4050 4.236 31.567 21.642 0.00 0.00 WT1 +ATOM 12481 H2 TIP3W4050 5.245 31.003 20.665 0.00 0.00 WT1 +ATOM 12482 OH2 TIP3W4051 18.573 62.069 32.327 0.00 0.00 WT1 +ATOM 12483 H1 TIP3W4051 18.027 62.854 32.270 0.00 0.00 WT1 +ATOM 12484 H2 TIP3W4051 19.250 62.198 31.663 0.00 0.00 WT1 +ATOM 12485 OH2 TIP3W4052 0.562 53.443 60.018 0.00 0.00 WT1 +ATOM 12486 H1 TIP3W4052 0.776 54.026 60.746 0.00 0.00 WT1 +ATOM 12487 H2 TIP3W4052 1.407 53.097 59.732 0.00 0.00 WT1 +ATOM 12488 OH2 TIP3W4053 40.896 34.922 7.939 0.00 0.00 WT1 +ATOM 12489 H1 TIP3W4053 40.163 35.481 8.195 0.00 0.00 WT1 +ATOM 12490 H2 TIP3W4053 41.581 35.116 8.579 0.00 0.00 WT1 +ATOM 12491 OH2 TIP3W4054 22.847 44.053 30.451 0.00 0.00 WT1 +ATOM 12492 H1 TIP3W4054 23.733 44.266 30.157 0.00 0.00 WT1 +ATOM 12493 H2 TIP3W4054 22.976 43.515 31.232 0.00 0.00 WT1 +ATOM 12494 OH2 TIP3W4055 69.640 55.901 67.314 0.00 0.00 WT1 +ATOM 12495 H1 TIP3W4055 70.469 55.583 67.672 0.00 0.00 WT1 +ATOM 12496 H2 TIP3W4055 68.997 55.713 67.997 0.00 0.00 WT1 +ATOM 12497 OH2 TIP3W4056 1.309 58.908 55.559 0.00 0.00 WT1 +ATOM 12498 H1 TIP3W4056 2.032 58.980 56.182 0.00 0.00 WT1 +ATOM 12499 H2 TIP3W4056 1.431 59.647 54.963 0.00 0.00 WT1 +ATOM 12500 OH2 TIP3W4057 41.754 15.961 29.730 0.00 0.00 WT1 +ATOM 12501 H1 TIP3W4057 41.969 15.432 30.498 0.00 0.00 WT1 +ATOM 12502 H2 TIP3W4057 41.526 15.323 29.055 0.00 0.00 WT1 +ATOM 12503 OH2 TIP3W4059 42.607 9.849 51.849 0.00 0.00 WT1 +ATOM 12504 H1 TIP3W4059 42.466 9.466 52.715 0.00 0.00 WT1 +ATOM 12505 H2 TIP3W4059 41.835 10.396 51.701 0.00 0.00 WT1 +ATOM 12506 OH2 TIP3W4060 36.252 13.000 49.547 0.00 0.00 WT1 +ATOM 12507 H1 TIP3W4060 36.740 12.523 48.876 0.00 0.00 WT1 +ATOM 12508 H2 TIP3W4060 35.759 12.324 50.012 0.00 0.00 WT1 +ATOM 12509 OH2 TIP3W4061 25.267 14.102 29.929 0.00 0.00 WT1 +ATOM 12510 H1 TIP3W4061 25.127 13.646 30.759 0.00 0.00 WT1 +ATOM 12511 H2 TIP3W4061 24.949 13.492 29.264 0.00 0.00 WT1 +ATOM 12512 OH2 TIP3W4062 45.619 66.379 48.314 0.00 0.00 WT1 +ATOM 12513 H1 TIP3W4062 45.574 66.785 47.449 0.00 0.00 WT1 +ATOM 12514 H2 TIP3W4062 46.481 65.963 48.339 0.00 0.00 WT1 +ATOM 12515 OH2 TIP3W4063 9.536 57.958 19.235 0.00 0.00 WT1 +ATOM 12516 H1 TIP3W4063 8.973 57.199 19.085 0.00 0.00 WT1 +ATOM 12517 H2 TIP3W4063 10.363 57.586 19.542 0.00 0.00 WT1 +ATOM 12518 OH2 TIP3W4064 45.507 62.557 63.264 0.00 0.00 WT1 +ATOM 12519 H1 TIP3W4064 44.928 62.360 64.000 0.00 0.00 WT1 +ATOM 12520 H2 TIP3W4064 46.351 62.181 63.514 0.00 0.00 WT1 +ATOM 12521 OH2 TIP3W4065 58.973 51.880 7.630 0.00 0.00 WT1 +ATOM 12522 H1 TIP3W4065 58.741 51.682 6.723 0.00 0.00 WT1 +ATOM 12523 H2 TIP3W4065 59.546 52.645 7.569 0.00 0.00 WT1 +ATOM 12524 OH2 TIP3W4066 64.524 20.611 22.025 0.00 0.00 WT1 +ATOM 12525 H1 TIP3W4066 64.072 20.297 22.808 0.00 0.00 WT1 +ATOM 12526 H2 TIP3W4066 65.423 20.298 22.124 0.00 0.00 WT1 +ATOM 12527 OH2 TIP3W4067 48.063 17.791 14.243 0.00 0.00 WT1 +ATOM 12528 H1 TIP3W4067 48.555 17.082 14.658 0.00 0.00 WT1 +ATOM 12529 H2 TIP3W4067 48.034 18.483 14.903 0.00 0.00 WT1 +ATOM 12530 OH2 TIP3W4068 57.365 17.598 33.409 0.00 0.00 WT1 +ATOM 12531 H1 TIP3W4068 57.246 18.483 33.754 0.00 0.00 WT1 +ATOM 12532 H2 TIP3W4068 56.622 17.468 32.820 0.00 0.00 WT1 +ATOM 12533 OH2 TIP3W4069 13.535 23.194 58.009 0.00 0.00 WT1 +ATOM 12534 H1 TIP3W4069 13.430 23.825 58.722 0.00 0.00 WT1 +ATOM 12535 H2 TIP3W4069 14.301 22.677 58.257 0.00 0.00 WT1 +ATOM 12536 OH2 TIP3W4070 56.962 3.932 16.728 0.00 0.00 WT1 +ATOM 12537 H1 TIP3W4070 56.709 3.596 17.588 0.00 0.00 WT1 +ATOM 12538 H2 TIP3W4070 57.649 3.336 16.430 0.00 0.00 WT1 +ATOM 12539 OH2 TIP3W4071 2.427 54.939 28.378 0.00 0.00 WT1 +ATOM 12540 H1 TIP3W4071 2.797 55.810 28.526 0.00 0.00 WT1 +ATOM 12541 H2 TIP3W4071 1.919 54.756 29.168 0.00 0.00 WT1 +ATOM 12542 OH2 TIP3W4072 66.252 27.130 27.218 0.00 0.00 WT1 +ATOM 12543 H1 TIP3W4072 66.373 27.906 27.764 0.00 0.00 WT1 +ATOM 12544 H2 TIP3W4072 66.359 26.393 27.820 0.00 0.00 WT1 +ATOM 12545 OH2 TIP3W4073 62.845 57.036 2.414 0.00 0.00 WT1 +ATOM 12546 H1 TIP3W4073 63.421 57.633 1.936 0.00 0.00 WT1 +ATOM 12547 H2 TIP3W4073 62.847 57.369 3.312 0.00 0.00 WT1 +ATOM 12548 OH2 TIP3W4074 37.140 42.693 68.819 0.00 0.00 WT1 +ATOM 12549 H1 TIP3W4074 37.056 43.595 69.128 0.00 0.00 WT1 +ATOM 12550 H2 TIP3W4074 37.764 42.745 68.095 0.00 0.00 WT1 +ATOM 12551 OH2 TIP3W4075 33.847 10.528 59.831 0.00 0.00 WT1 +ATOM 12552 H1 TIP3W4075 34.137 11.439 59.878 0.00 0.00 WT1 +ATOM 12553 H2 TIP3W4075 32.903 10.583 59.688 0.00 0.00 WT1 +ATOM 12554 OH2 TIP3W4076 30.225 31.920 58.405 0.00 0.00 WT1 +ATOM 12555 H1 TIP3W4076 30.973 32.301 57.944 0.00 0.00 WT1 +ATOM 12556 H2 TIP3W4076 30.595 31.575 59.218 0.00 0.00 WT1 +ATOM 12557 OH2 TIP3W4077 62.965 17.164 23.571 0.00 0.00 WT1 +ATOM 12558 H1 TIP3W4077 62.241 16.959 24.163 0.00 0.00 WT1 +ATOM 12559 H2 TIP3W4077 63.613 17.599 24.126 0.00 0.00 WT1 +ATOM 12560 OH2 TIP3W4078 6.033 6.392 49.125 0.00 0.00 WT1 +ATOM 12561 H1 TIP3W4078 6.955 6.319 49.371 0.00 0.00 WT1 +ATOM 12562 H2 TIP3W4078 5.855 7.333 49.139 0.00 0.00 WT1 +ATOM 12563 OH2 TIP3W4079 59.428 8.991 59.146 0.00 0.00 WT1 +ATOM 12564 H1 TIP3W4079 60.372 8.887 59.265 0.00 0.00 WT1 +ATOM 12565 H2 TIP3W4079 59.087 8.097 59.139 0.00 0.00 WT1 +ATOM 12566 OH2 TIP3W4080 12.301 8.428 15.231 0.00 0.00 WT1 +ATOM 12567 H1 TIP3W4080 12.629 9.243 15.611 0.00 0.00 WT1 +ATOM 12568 H2 TIP3W4080 11.404 8.356 15.558 0.00 0.00 WT1 +ATOM 12569 OH2 TIP3W4081 37.072 6.711 45.486 0.00 0.00 WT1 +ATOM 12570 H1 TIP3W4081 36.973 6.233 46.309 0.00 0.00 WT1 +ATOM 12571 H2 TIP3W4081 37.658 6.166 44.961 0.00 0.00 WT1 +ATOM 12572 OH2 TIP3W4082 5.403 57.518 46.400 0.00 0.00 WT1 +ATOM 12573 H1 TIP3W4082 5.286 56.579 46.549 0.00 0.00 WT1 +ATOM 12574 H2 TIP3W4082 5.528 57.886 47.275 0.00 0.00 WT1 +ATOM 12575 OH2 TIP3W4083 66.439 22.770 68.669 0.00 0.00 WT1 +ATOM 12576 H1 TIP3W4083 65.918 23.573 68.674 0.00 0.00 WT1 +ATOM 12577 H2 TIP3W4083 65.988 22.188 69.281 0.00 0.00 WT1 +ATOM 12578 OH2 TIP3W4084 16.255 24.047 36.750 0.00 0.00 WT1 +ATOM 12579 H1 TIP3W4084 17.116 23.833 37.110 0.00 0.00 WT1 +ATOM 12580 H2 TIP3W4084 15.644 23.508 37.253 0.00 0.00 WT1 +ATOM 12581 OH2 TIP3W4085 13.072 43.363 43.350 0.00 0.00 WT1 +ATOM 12582 H1 TIP3W4085 13.467 44.114 42.908 0.00 0.00 WT1 +ATOM 12583 H2 TIP3W4085 12.271 43.709 43.743 0.00 0.00 WT1 +ATOM 12584 OH2 TIP3W4087 53.673 37.956 4.824 0.00 0.00 WT1 +ATOM 12585 H1 TIP3W4087 54.200 38.592 5.308 0.00 0.00 WT1 +ATOM 12586 H2 TIP3W4087 52.767 38.198 5.018 0.00 0.00 WT1 +ATOM 12587 OH2 TIP3W4088 23.315 20.461 21.923 0.00 0.00 WT1 +ATOM 12588 H1 TIP3W4088 23.318 19.515 22.067 0.00 0.00 WT1 +ATOM 12589 H2 TIP3W4088 23.503 20.563 20.990 0.00 0.00 WT1 +ATOM 12590 OH2 TIP3W4089 47.173 58.082 4.016 0.00 0.00 WT1 +ATOM 12591 H1 TIP3W4089 46.740 58.199 3.170 0.00 0.00 WT1 +ATOM 12592 H2 TIP3W4089 46.476 58.206 4.661 0.00 0.00 WT1 +ATOM 12593 OH2 TIP3W4090 40.501 16.371 58.490 0.00 0.00 WT1 +ATOM 12594 H1 TIP3W4090 40.799 16.047 57.640 0.00 0.00 WT1 +ATOM 12595 H2 TIP3W4090 41.074 15.940 59.125 0.00 0.00 WT1 +ATOM 12596 OH2 TIP3W4091 22.724 21.746 30.005 0.00 0.00 WT1 +ATOM 12597 H1 TIP3W4091 22.203 22.509 29.753 0.00 0.00 WT1 +ATOM 12598 H2 TIP3W4091 23.632 22.045 29.942 0.00 0.00 WT1 +ATOM 12599 OH2 TIP3W4092 12.917 24.006 7.851 0.00 0.00 WT1 +ATOM 12600 H1 TIP3W4092 13.033 23.358 7.157 0.00 0.00 WT1 +ATOM 12601 H2 TIP3W4092 13.036 24.850 7.415 0.00 0.00 WT1 +ATOM 12602 OH2 TIP3W4093 17.985 21.557 65.951 0.00 0.00 WT1 +ATOM 12603 H1 TIP3W4093 17.946 20.638 65.685 0.00 0.00 WT1 +ATOM 12604 H2 TIP3W4093 17.799 22.047 65.150 0.00 0.00 WT1 +ATOM 12605 OH2 TIP3W4095 37.058 62.224 59.483 0.00 0.00 WT1 +ATOM 12606 H1 TIP3W4095 37.972 62.125 59.218 0.00 0.00 WT1 +ATOM 12607 H2 TIP3W4095 37.052 63.003 60.039 0.00 0.00 WT1 +ATOM 12608 OH2 TIP3W4096 2.903 62.341 24.371 0.00 0.00 WT1 +ATOM 12609 H1 TIP3W4096 2.179 62.570 24.955 0.00 0.00 WT1 +ATOM 12610 H2 TIP3W4096 2.494 62.236 23.512 0.00 0.00 WT1 +ATOM 12611 OH2 TIP3W4097 29.347 23.192 11.907 0.00 0.00 WT1 +ATOM 12612 H1 TIP3W4097 29.330 23.780 12.663 0.00 0.00 WT1 +ATOM 12613 H2 TIP3W4097 29.548 23.762 11.165 0.00 0.00 WT1 +ATOM 12614 OH2 TIP3W4098 1.268 31.461 29.007 0.00 0.00 WT1 +ATOM 12615 H1 TIP3W4098 1.582 30.733 29.544 0.00 0.00 WT1 +ATOM 12616 H2 TIP3W4098 1.646 32.240 29.413 0.00 0.00 WT1 +ATOM 12617 OH2 TIP3W4099 12.101 20.185 3.082 0.00 0.00 WT1 +ATOM 12618 H1 TIP3W4099 11.817 20.370 2.186 0.00 0.00 WT1 +ATOM 12619 H2 TIP3W4099 11.996 21.017 3.544 0.00 0.00 WT1 +ATOM 12620 OH2 TIP3W4100 3.865 69.480 57.782 0.00 0.00 WT1 +ATOM 12621 H1 TIP3W4100 4.464 69.016 58.366 0.00 0.00 WT1 +ATOM 12622 H2 TIP3W4100 3.058 69.571 58.289 0.00 0.00 WT1 +ATOM 12623 OH2 TIP3W4101 63.767 52.139 34.303 0.00 0.00 WT1 +ATOM 12624 H1 TIP3W4101 63.223 52.926 34.355 0.00 0.00 WT1 +ATOM 12625 H2 TIP3W4101 63.195 51.433 34.603 0.00 0.00 WT1 +ATOM 12626 OH2 TIP3W4102 25.901 39.129 7.483 0.00 0.00 WT1 +ATOM 12627 H1 TIP3W4102 25.814 40.066 7.312 0.00 0.00 WT1 +ATOM 12628 H2 TIP3W4102 25.474 38.708 6.736 0.00 0.00 WT1 +ATOM 12629 OH2 TIP3W4103 14.061 62.089 10.663 0.00 0.00 WT1 +ATOM 12630 H1 TIP3W4103 13.699 62.618 11.374 0.00 0.00 WT1 +ATOM 12631 H2 TIP3W4103 14.602 62.699 10.162 0.00 0.00 WT1 +ATOM 12632 OH2 TIP3W4104 20.120 51.538 22.854 0.00 0.00 WT1 +ATOM 12633 H1 TIP3W4104 20.218 52.471 22.662 0.00 0.00 WT1 +ATOM 12634 H2 TIP3W4104 20.358 51.099 22.037 0.00 0.00 WT1 +ATOM 12635 OH2 TIP3W4105 31.963 3.319 68.589 0.00 0.00 WT1 +ATOM 12636 H1 TIP3W4105 32.369 3.876 67.924 0.00 0.00 WT1 +ATOM 12637 H2 TIP3W4105 32.612 3.274 69.291 0.00 0.00 WT1 +ATOM 12638 OH2 TIP3W4106 68.606 45.401 28.350 0.00 0.00 WT1 +ATOM 12639 H1 TIP3W4106 68.536 45.789 27.478 0.00 0.00 WT1 +ATOM 12640 H2 TIP3W4106 69.222 45.966 28.816 0.00 0.00 WT1 +ATOM 12641 OH2 TIP3W4108 51.048 56.327 12.743 0.00 0.00 WT1 +ATOM 12642 H1 TIP3W4108 51.098 55.443 13.109 0.00 0.00 WT1 +ATOM 12643 H2 TIP3W4108 51.497 56.878 13.384 0.00 0.00 WT1 +ATOM 12644 OH2 TIP3W4109 10.560 61.386 59.286 0.00 0.00 WT1 +ATOM 12645 H1 TIP3W4109 11.068 61.912 59.903 0.00 0.00 WT1 +ATOM 12646 H2 TIP3W4109 10.205 60.671 59.814 0.00 0.00 WT1 +ATOM 12647 OH2 TIP3W4111 44.876 41.556 11.596 0.00 0.00 WT1 +ATOM 12648 H1 TIP3W4111 44.845 41.315 12.522 0.00 0.00 WT1 +ATOM 12649 H2 TIP3W4111 43.963 41.530 11.310 0.00 0.00 WT1 +ATOM 12650 OH2 TIP3W4112 29.303 15.556 51.793 0.00 0.00 WT1 +ATOM 12651 H1 TIP3W4112 28.640 15.997 52.325 0.00 0.00 WT1 +ATOM 12652 H2 TIP3W4112 29.845 15.086 52.426 0.00 0.00 WT1 +ATOM 12653 OH2 TIP3W4113 56.354 13.086 39.983 0.00 0.00 WT1 +ATOM 12654 H1 TIP3W4113 56.783 12.546 39.320 0.00 0.00 WT1 +ATOM 12655 H2 TIP3W4113 56.255 13.943 39.568 0.00 0.00 WT1 +ATOM 12656 OH2 TIP3W4114 15.131 18.424 22.021 0.00 0.00 WT1 +ATOM 12657 H1 TIP3W4114 15.332 18.770 21.151 0.00 0.00 WT1 +ATOM 12658 H2 TIP3W4114 14.259 18.765 22.220 0.00 0.00 WT1 +ATOM 12659 OH2 TIP3W4115 44.915 57.818 25.412 0.00 0.00 WT1 +ATOM 12660 H1 TIP3W4115 44.141 58.213 25.813 0.00 0.00 WT1 +ATOM 12661 H2 TIP3W4115 45.513 58.553 25.271 0.00 0.00 WT1 +ATOM 12662 OH2 TIP3W4116 58.209 30.560 48.564 0.00 0.00 WT1 +ATOM 12663 H1 TIP3W4116 57.965 29.720 48.953 0.00 0.00 WT1 +ATOM 12664 H2 TIP3W4116 57.583 31.185 48.931 0.00 0.00 WT1 +ATOM 12665 OH2 TIP3W4117 42.295 48.192 45.203 0.00 0.00 WT1 +ATOM 12666 H1 TIP3W4117 41.837 48.974 45.513 0.00 0.00 WT1 +ATOM 12667 H2 TIP3W4117 41.628 47.696 44.728 0.00 0.00 WT1 +ATOM 12668 OH2 TIP3W4118 17.126 39.035 55.542 0.00 0.00 WT1 +ATOM 12669 H1 TIP3W4118 16.910 38.212 55.102 0.00 0.00 WT1 +ATOM 12670 H2 TIP3W4118 18.023 39.225 55.268 0.00 0.00 WT1 +ATOM 12671 OH2 TIP3W4119 38.804 67.361 28.411 0.00 0.00 WT1 +ATOM 12672 H1 TIP3W4119 38.075 67.169 29.001 0.00 0.00 WT1 +ATOM 12673 H2 TIP3W4119 38.390 67.730 27.630 0.00 0.00 WT1 +ATOM 12674 OH2 TIP3W4120 64.025 33.064 23.490 0.00 0.00 WT1 +ATOM 12675 H1 TIP3W4120 63.149 32.950 23.120 0.00 0.00 WT1 +ATOM 12676 H2 TIP3W4120 64.224 32.222 23.900 0.00 0.00 WT1 +ATOM 12677 OH2 TIP3W4121 7.214 56.031 70.315 0.00 0.00 WT1 +ATOM 12678 H1 TIP3W4121 7.936 55.418 70.177 0.00 0.00 WT1 +ATOM 12679 H2 TIP3W4121 6.624 55.876 69.577 0.00 0.00 WT1 +ATOM 12680 OH2 TIP3W4122 17.429 60.894 65.445 0.00 0.00 WT1 +ATOM 12681 H1 TIP3W4122 16.639 60.470 65.779 0.00 0.00 WT1 +ATOM 12682 H2 TIP3W4122 18.149 60.364 65.787 0.00 0.00 WT1 +ATOM 12683 OH2 TIP3W4123 10.006 25.281 53.043 0.00 0.00 WT1 +ATOM 12684 H1 TIP3W4123 9.581 24.775 53.735 0.00 0.00 WT1 +ATOM 12685 H2 TIP3W4123 9.522 25.056 52.249 0.00 0.00 WT1 +ATOM 12686 OH2 TIP3W4124 68.001 36.545 33.501 0.00 0.00 WT1 +ATOM 12687 H1 TIP3W4124 68.936 36.358 33.415 0.00 0.00 WT1 +ATOM 12688 H2 TIP3W4124 67.901 37.432 33.156 0.00 0.00 WT1 +ATOM 12689 OH2 TIP3W4125 42.534 32.777 68.631 0.00 0.00 WT1 +ATOM 12690 H1 TIP3W4125 43.087 32.673 69.405 0.00 0.00 WT1 +ATOM 12691 H2 TIP3W4125 42.249 33.690 68.661 0.00 0.00 WT1 +ATOM 12692 OH2 TIP3W4126 21.787 59.144 50.614 0.00 0.00 WT1 +ATOM 12693 H1 TIP3W4126 21.512 59.250 49.703 0.00 0.00 WT1 +ATOM 12694 H2 TIP3W4126 22.152 59.995 50.856 0.00 0.00 WT1 +ATOM 12695 OH2 TIP3W4127 45.310 27.029 64.717 0.00 0.00 WT1 +ATOM 12696 H1 TIP3W4127 45.550 26.105 64.773 0.00 0.00 WT1 +ATOM 12697 H2 TIP3W4127 44.427 27.071 65.084 0.00 0.00 WT1 +ATOM 12698 OH2 TIP3W4128 33.548 66.316 57.963 0.00 0.00 WT1 +ATOM 12699 H1 TIP3W4128 33.567 65.686 58.684 0.00 0.00 WT1 +ATOM 12700 H2 TIP3W4128 32.620 66.528 57.855 0.00 0.00 WT1 +ATOM 12701 OH2 TIP3W4130 54.297 53.547 29.794 0.00 0.00 WT1 +ATOM 12702 H1 TIP3W4130 55.142 53.263 30.143 0.00 0.00 WT1 +ATOM 12703 H2 TIP3W4130 53.994 52.808 29.267 0.00 0.00 WT1 +ATOM 12704 OH2 TIP3W4131 16.932 57.559 50.541 0.00 0.00 WT1 +ATOM 12705 H1 TIP3W4131 17.603 57.567 51.224 0.00 0.00 WT1 +ATOM 12706 H2 TIP3W4131 16.368 58.303 50.750 0.00 0.00 WT1 +ATOM 12707 OH2 TIP3W4132 39.195 42.673 49.584 0.00 0.00 WT1 +ATOM 12708 H1 TIP3W4132 39.085 43.331 50.271 0.00 0.00 WT1 +ATOM 12709 H2 TIP3W4132 38.430 42.105 49.671 0.00 0.00 WT1 +ATOM 12710 OH2 TIP3W4133 58.159 16.179 40.581 0.00 0.00 WT1 +ATOM 12711 H1 TIP3W4133 57.759 16.253 39.714 0.00 0.00 WT1 +ATOM 12712 H2 TIP3W4133 57.837 15.346 40.924 0.00 0.00 WT1 +ATOM 12713 OH2 TIP3W4134 12.471 36.210 29.973 0.00 0.00 WT1 +ATOM 12714 H1 TIP3W4134 13.313 36.495 29.620 0.00 0.00 WT1 +ATOM 12715 H2 TIP3W4134 12.140 35.584 29.329 0.00 0.00 WT1 +ATOM 12716 OH2 TIP3W4135 20.143 17.561 46.873 0.00 0.00 WT1 +ATOM 12717 H1 TIP3W4135 19.622 18.328 47.111 0.00 0.00 WT1 +ATOM 12718 H2 TIP3W4135 20.803 17.496 47.563 0.00 0.00 WT1 +ATOM 12719 OH2 TIP3W4136 15.646 64.188 6.590 0.00 0.00 WT1 +ATOM 12720 H1 TIP3W4136 15.167 65.013 6.507 0.00 0.00 WT1 +ATOM 12721 H2 TIP3W4136 15.978 64.194 7.488 0.00 0.00 WT1 +ATOM 12722 OH2 TIP3W4137 46.829 3.828 6.401 0.00 0.00 WT1 +ATOM 12723 H1 TIP3W4137 47.453 3.560 7.076 0.00 0.00 WT1 +ATOM 12724 H2 TIP3W4137 46.834 3.109 5.770 0.00 0.00 WT1 +ATOM 12725 OH2 TIP3W4138 33.694 34.482 50.532 0.00 0.00 WT1 +ATOM 12726 H1 TIP3W4138 33.707 33.647 51.000 0.00 0.00 WT1 +ATOM 12727 H2 TIP3W4138 34.335 35.024 50.992 0.00 0.00 WT1 +ATOM 12728 OH2 TIP3W4139 36.530 30.964 67.709 0.00 0.00 WT1 +ATOM 12729 H1 TIP3W4139 36.054 31.705 68.084 0.00 0.00 WT1 +ATOM 12730 H2 TIP3W4139 36.632 31.188 66.783 0.00 0.00 WT1 +ATOM 12731 OH2 TIP3W4140 57.708 28.837 40.408 0.00 0.00 WT1 +ATOM 12732 H1 TIP3W4140 57.452 28.944 41.324 0.00 0.00 WT1 +ATOM 12733 H2 TIP3W4140 58.499 29.368 40.315 0.00 0.00 WT1 +ATOM 12734 OH2 TIP3W4141 18.004 27.224 63.431 0.00 0.00 WT1 +ATOM 12735 H1 TIP3W4141 18.138 26.291 63.262 0.00 0.00 WT1 +ATOM 12736 H2 TIP3W4141 18.594 27.423 64.158 0.00 0.00 WT1 +ATOM 12737 OH2 TIP3W4142 70.806 47.087 59.321 0.00 0.00 WT1 +ATOM 12738 H1 TIP3W4142 69.951 47.517 59.352 0.00 0.00 WT1 +ATOM 12739 H2 TIP3W4142 70.725 46.350 59.927 0.00 0.00 WT1 +ATOM 12740 OH2 TIP3W4143 44.635 14.354 13.704 0.00 0.00 WT1 +ATOM 12741 H1 TIP3W4143 43.700 14.426 13.515 0.00 0.00 WT1 +ATOM 12742 H2 TIP3W4143 44.890 15.232 13.990 0.00 0.00 WT1 +ATOM 12743 OH2 TIP3W4144 4.143 53.856 37.817 0.00 0.00 WT1 +ATOM 12744 H1 TIP3W4144 4.503 53.972 36.938 0.00 0.00 WT1 +ATOM 12745 H2 TIP3W4144 3.582 53.083 37.747 0.00 0.00 WT1 +ATOM 12746 OH2 TIP3W4145 59.326 54.010 27.953 0.00 0.00 WT1 +ATOM 12747 H1 TIP3W4145 60.231 53.708 27.866 0.00 0.00 WT1 +ATOM 12748 H2 TIP3W4145 59.372 54.726 28.587 0.00 0.00 WT1 +ATOM 12749 OH2 TIP3W4146 62.801 68.816 68.664 0.00 0.00 WT1 +ATOM 12750 H1 TIP3W4146 62.078 68.292 69.010 0.00 0.00 WT1 +ATOM 12751 H2 TIP3W4146 62.457 69.196 67.856 0.00 0.00 WT1 +ATOM 12752 OH2 TIP3W4150 22.273 25.773 50.855 0.00 0.00 WT1 +ATOM 12753 H1 TIP3W4150 22.493 26.462 50.228 0.00 0.00 WT1 +ATOM 12754 H2 TIP3W4150 21.409 26.017 51.187 0.00 0.00 WT1 +ATOM 12755 OH2 TIP3W4151 64.345 61.945 41.667 0.00 0.00 WT1 +ATOM 12756 H1 TIP3W4151 64.809 62.615 41.164 0.00 0.00 WT1 +ATOM 12757 H2 TIP3W4151 64.484 61.136 41.174 0.00 0.00 WT1 +ATOM 12758 OH2 TIP3W4152 67.870 41.624 10.052 0.00 0.00 WT1 +ATOM 12759 H1 TIP3W4152 67.028 41.379 10.436 0.00 0.00 WT1 +ATOM 12760 H2 TIP3W4152 67.670 41.815 9.136 0.00 0.00 WT1 +ATOM 12761 OH2 TIP3W4153 3.424 19.062 11.692 0.00 0.00 WT1 +ATOM 12762 H1 TIP3W4153 3.173 19.736 12.324 0.00 0.00 WT1 +ATOM 12763 H2 TIP3W4153 4.273 18.747 12.002 0.00 0.00 WT1 +ATOM 12764 OH2 TIP3W4154 51.651 65.768 33.323 0.00 0.00 WT1 +ATOM 12765 H1 TIP3W4154 51.031 65.546 32.628 0.00 0.00 WT1 +ATOM 12766 H2 TIP3W4154 52.020 64.928 33.593 0.00 0.00 WT1 +ATOM 12767 OH2 TIP3W4155 21.182 12.571 3.821 0.00 0.00 WT1 +ATOM 12768 H1 TIP3W4155 21.447 13.401 4.215 0.00 0.00 WT1 +ATOM 12769 H2 TIP3W4155 20.554 12.817 3.141 0.00 0.00 WT1 +ATOM 12770 OH2 TIP3W4156 4.099 47.946 10.740 0.00 0.00 WT1 +ATOM 12771 H1 TIP3W4156 4.479 47.115 10.455 0.00 0.00 WT1 +ATOM 12772 H2 TIP3W4156 4.679 48.248 11.439 0.00 0.00 WT1 +ATOM 12773 OH2 TIP3W4157 69.651 58.095 34.549 0.00 0.00 WT1 +ATOM 12774 H1 TIP3W4157 70.169 57.828 35.308 0.00 0.00 WT1 +ATOM 12775 H2 TIP3W4157 69.685 57.342 33.958 0.00 0.00 WT1 +ATOM 12776 OH2 TIP3W4158 8.357 3.345 19.079 0.00 0.00 WT1 +ATOM 12777 H1 TIP3W4158 8.040 2.858 18.317 0.00 0.00 WT1 +ATOM 12778 H2 TIP3W4158 8.984 3.971 18.719 0.00 0.00 WT1 +ATOM 12779 OH2 TIP3W4159 59.137 45.495 13.811 0.00 0.00 WT1 +ATOM 12780 H1 TIP3W4159 58.781 46.357 13.596 0.00 0.00 WT1 +ATOM 12781 H2 TIP3W4159 60.048 45.664 14.050 0.00 0.00 WT1 +ATOM 12782 OH2 TIP3W4160 53.458 52.652 22.032 0.00 0.00 WT1 +ATOM 12783 H1 TIP3W4160 52.996 51.996 22.554 0.00 0.00 WT1 +ATOM 12784 H2 TIP3W4160 52.771 53.246 21.731 0.00 0.00 WT1 +ATOM 12785 OH2 TIP3W4161 54.783 52.391 19.659 0.00 0.00 WT1 +ATOM 12786 H1 TIP3W4161 55.563 52.945 19.693 0.00 0.00 WT1 +ATOM 12787 H2 TIP3W4161 54.342 52.545 20.494 0.00 0.00 WT1 +ATOM 12788 OH2 TIP3W4162 3.273 41.533 35.895 0.00 0.00 WT1 +ATOM 12789 H1 TIP3W4162 3.549 41.236 35.027 0.00 0.00 WT1 +ATOM 12790 H2 TIP3W4162 2.947 40.742 36.326 0.00 0.00 WT1 +ATOM 12791 OH2 TIP3W4163 12.613 43.282 58.562 0.00 0.00 WT1 +ATOM 12792 H1 TIP3W4163 12.233 42.907 57.768 0.00 0.00 WT1 +ATOM 12793 H2 TIP3W4163 12.274 44.177 58.591 0.00 0.00 WT1 +ATOM 12794 OH2 TIP3W4164 33.038 38.142 68.114 0.00 0.00 WT1 +ATOM 12795 H1 TIP3W4164 33.651 38.877 68.154 0.00 0.00 WT1 +ATOM 12796 H2 TIP3W4164 32.877 38.014 67.179 0.00 0.00 WT1 +ATOM 12797 OH2 TIP3W4165 40.330 7.700 20.320 0.00 0.00 WT1 +ATOM 12798 H1 TIP3W4165 40.517 8.618 20.516 0.00 0.00 WT1 +ATOM 12799 H2 TIP3W4165 40.063 7.325 21.160 0.00 0.00 WT1 +ATOM 12800 OH2 TIP3W4166 14.131 58.913 21.160 0.00 0.00 WT1 +ATOM 12801 H1 TIP3W4166 14.748 59.290 21.787 0.00 0.00 WT1 +ATOM 12802 H2 TIP3W4166 14.682 58.564 20.460 0.00 0.00 WT1 +ATOM 12803 OH2 TIP3W4169 2.730 32.553 39.008 0.00 0.00 WT1 +ATOM 12804 H1 TIP3W4169 2.982 32.780 39.903 0.00 0.00 WT1 +ATOM 12805 H2 TIP3W4169 2.144 33.260 38.738 0.00 0.00 WT1 +ATOM 12806 OH2 TIP3W4170 10.571 22.116 57.109 0.00 0.00 WT1 +ATOM 12807 H1 TIP3W4170 11.058 22.064 57.932 0.00 0.00 WT1 +ATOM 12808 H2 TIP3W4170 11.225 22.372 56.459 0.00 0.00 WT1 +ATOM 12809 OH2 TIP3W4172 16.450 67.476 33.646 0.00 0.00 WT1 +ATOM 12810 H1 TIP3W4172 15.684 67.509 34.220 0.00 0.00 WT1 +ATOM 12811 H2 TIP3W4172 16.111 67.148 32.813 0.00 0.00 WT1 +ATOM 12812 OH2 TIP3W4173 4.267 2.224 13.539 0.00 0.00 WT1 +ATOM 12813 H1 TIP3W4173 3.364 2.536 13.477 0.00 0.00 WT1 +ATOM 12814 H2 TIP3W4173 4.742 2.732 12.881 0.00 0.00 WT1 +ATOM 12815 OH2 TIP3W4174 19.993 54.612 32.889 0.00 0.00 WT1 +ATOM 12816 H1 TIP3W4174 19.124 54.393 32.551 0.00 0.00 WT1 +ATOM 12817 H2 TIP3W4174 19.909 55.514 33.198 0.00 0.00 WT1 +ATOM 12818 OH2 TIP3W4175 0.968 64.887 20.045 0.00 0.00 WT1 +ATOM 12819 H1 TIP3W4175 0.927 65.826 19.862 0.00 0.00 WT1 +ATOM 12820 H2 TIP3W4175 0.821 64.471 19.196 0.00 0.00 WT1 +ATOM 12821 OH2 TIP3W4176 28.606 40.174 21.408 0.00 0.00 WT1 +ATOM 12822 H1 TIP3W4176 28.764 39.230 21.373 0.00 0.00 WT1 +ATOM 12823 H2 TIP3W4176 28.071 40.356 20.635 0.00 0.00 WT1 +ATOM 12824 OH2 TIP3W4177 4.302 12.837 37.022 0.00 0.00 WT1 +ATOM 12825 H1 TIP3W4177 4.458 13.434 37.754 0.00 0.00 WT1 +ATOM 12826 H2 TIP3W4177 3.557 13.217 36.556 0.00 0.00 WT1 +ATOM 12827 OH2 TIP3W4178 68.422 36.556 20.044 0.00 0.00 WT1 +ATOM 12828 H1 TIP3W4178 68.522 37.503 19.950 0.00 0.00 WT1 +ATOM 12829 H2 TIP3W4178 68.681 36.201 19.193 0.00 0.00 WT1 +ATOM 12830 OH2 TIP3W4179 52.770 23.408 52.265 0.00 0.00 WT1 +ATOM 12831 H1 TIP3W4179 52.234 22.668 51.979 0.00 0.00 WT1 +ATOM 12832 H2 TIP3W4179 53.452 23.014 52.810 0.00 0.00 WT1 +ATOM 12833 OH2 TIP3W4180 16.944 21.658 20.644 0.00 0.00 WT1 +ATOM 12834 H1 TIP3W4180 17.590 21.991 21.267 0.00 0.00 WT1 +ATOM 12835 H2 TIP3W4180 17.459 21.392 19.883 0.00 0.00 WT1 +ATOM 12836 OH2 TIP3W4181 44.107 14.998 49.335 0.00 0.00 WT1 +ATOM 12837 H1 TIP3W4181 44.556 14.171 49.156 0.00 0.00 WT1 +ATOM 12838 H2 TIP3W4181 43.996 15.010 50.285 0.00 0.00 WT1 +ATOM 12839 OH2 TIP3W4182 58.447 7.646 52.341 0.00 0.00 WT1 +ATOM 12840 H1 TIP3W4182 58.511 7.522 53.288 0.00 0.00 WT1 +ATOM 12841 H2 TIP3W4182 59.231 7.224 51.990 0.00 0.00 WT1 +ATOM 12842 OH2 TIP3W4183 10.682 31.492 61.211 0.00 0.00 WT1 +ATOM 12843 H1 TIP3W4183 10.146 32.255 60.995 0.00 0.00 WT1 +ATOM 12844 H2 TIP3W4183 10.107 30.743 61.055 0.00 0.00 WT1 +ATOM 12845 OH2 TIP3W4184 48.509 28.287 21.532 0.00 0.00 WT1 +ATOM 12846 H1 TIP3W4184 47.742 28.648 21.087 0.00 0.00 WT1 +ATOM 12847 H2 TIP3W4184 48.204 28.094 22.418 0.00 0.00 WT1 +ATOM 12848 OH2 TIP3W4185 16.078 6.282 55.891 0.00 0.00 WT1 +ATOM 12849 H1 TIP3W4185 16.546 6.957 56.381 0.00 0.00 WT1 +ATOM 12850 H2 TIP3W4185 15.868 5.614 56.544 0.00 0.00 WT1 +ATOM 12851 OH2 TIP3W4186 37.315 46.345 18.883 0.00 0.00 WT1 +ATOM 12852 H1 TIP3W4186 37.942 47.051 19.040 0.00 0.00 WT1 +ATOM 12853 H2 TIP3W4186 37.696 45.842 18.163 0.00 0.00 WT1 +ATOM 12854 OH2 TIP3W4187 9.266 20.273 40.782 0.00 0.00 WT1 +ATOM 12855 H1 TIP3W4187 9.932 19.641 41.054 0.00 0.00 WT1 +ATOM 12856 H2 TIP3W4187 9.704 21.122 40.839 0.00 0.00 WT1 +ATOM 12857 OH2 TIP3W4188 59.323 50.510 32.079 0.00 0.00 WT1 +ATOM 12858 H1 TIP3W4188 60.111 50.243 32.552 0.00 0.00 WT1 +ATOM 12859 H2 TIP3W4188 59.133 49.776 31.495 0.00 0.00 WT1 +ATOM 12860 OH2 TIP3W4189 13.860 68.552 50.400 0.00 0.00 WT1 +ATOM 12861 H1 TIP3W4189 13.594 68.127 51.215 0.00 0.00 WT1 +ATOM 12862 H2 TIP3W4189 13.038 68.827 49.994 0.00 0.00 WT1 +ATOM 12863 OH2 TIP3W4190 25.783 11.718 67.520 0.00 0.00 WT1 +ATOM 12864 H1 TIP3W4190 26.352 12.040 66.821 0.00 0.00 WT1 +ATOM 12865 H2 TIP3W4190 24.898 11.787 67.160 0.00 0.00 WT1 +ATOM 12866 OH2 TIP3W4191 46.434 31.565 63.101 0.00 0.00 WT1 +ATOM 12867 H1 TIP3W4191 47.092 31.942 63.685 0.00 0.00 WT1 +ATOM 12868 H2 TIP3W4191 45.608 31.669 63.571 0.00 0.00 WT1 +ATOM 12869 OH2 TIP3W4193 64.205 64.025 35.481 0.00 0.00 WT1 +ATOM 12870 H1 TIP3W4193 64.656 63.354 35.995 0.00 0.00 WT1 +ATOM 12871 H2 TIP3W4193 63.605 64.439 36.101 0.00 0.00 WT1 +ATOM 12872 OH2 TIP3W4194 33.852 45.239 52.897 0.00 0.00 WT1 +ATOM 12873 H1 TIP3W4194 33.259 45.688 53.498 0.00 0.00 WT1 +ATOM 12874 H2 TIP3W4194 33.335 44.513 52.547 0.00 0.00 WT1 +ATOM 12875 OH2 TIP3W4195 18.111 24.557 65.745 0.00 0.00 WT1 +ATOM 12876 H1 TIP3W4195 18.155 24.643 64.793 0.00 0.00 WT1 +ATOM 12877 H2 TIP3W4195 17.196 24.743 65.960 0.00 0.00 WT1 +ATOM 12878 OH2 TIP3W4196 30.581 68.466 10.212 0.00 0.00 WT1 +ATOM 12879 H1 TIP3W4196 31.202 68.627 9.502 0.00 0.00 WT1 +ATOM 12880 H2 TIP3W4196 31.024 68.789 10.996 0.00 0.00 WT1 +ATOM 12881 OH2 TIP3W4197 11.141 45.450 27.133 0.00 0.00 WT1 +ATOM 12882 H1 TIP3W4197 11.180 45.062 28.007 0.00 0.00 WT1 +ATOM 12883 H2 TIP3W4197 10.935 46.372 27.289 0.00 0.00 WT1 +ATOM 12884 OH2 TIP3W4198 32.668 58.732 25.710 0.00 0.00 WT1 +ATOM 12885 H1 TIP3W4198 32.013 58.259 25.197 0.00 0.00 WT1 +ATOM 12886 H2 TIP3W4198 32.975 58.094 26.354 0.00 0.00 WT1 +ATOM 12887 OH2 TIP3W4199 25.925 42.761 51.808 0.00 0.00 WT1 +ATOM 12888 H1 TIP3W4199 26.044 43.486 52.422 0.00 0.00 WT1 +ATOM 12889 H2 TIP3W4199 26.517 42.079 52.125 0.00 0.00 WT1 +ATOM 12890 OH2 TIP3W4201 31.112 2.419 18.647 0.00 0.00 WT1 +ATOM 12891 H1 TIP3W4201 30.176 2.622 18.640 0.00 0.00 WT1 +ATOM 12892 H2 TIP3W4201 31.541 3.259 18.484 0.00 0.00 WT1 +ATOM 12893 OH2 TIP3W4202 16.738 61.447 19.660 0.00 0.00 WT1 +ATOM 12894 H1 TIP3W4202 17.441 61.263 20.283 0.00 0.00 WT1 +ATOM 12895 H2 TIP3W4202 16.079 60.775 19.837 0.00 0.00 WT1 +ATOM 12896 OH2 TIP3W4203 10.063 59.088 60.301 0.00 0.00 WT1 +ATOM 12897 H1 TIP3W4203 10.318 58.508 61.018 0.00 0.00 WT1 +ATOM 12898 H2 TIP3W4203 9.107 59.101 60.332 0.00 0.00 WT1 +ATOM 12899 OH2 TIP3W4204 14.373 23.095 18.975 0.00 0.00 WT1 +ATOM 12900 H1 TIP3W4204 14.719 23.988 18.978 0.00 0.00 WT1 +ATOM 12901 H2 TIP3W4204 13.772 23.074 18.230 0.00 0.00 WT1 +ATOM 12902 OH2 TIP3W4205 19.671 45.332 35.760 0.00 0.00 WT1 +ATOM 12903 H1 TIP3W4205 18.866 44.999 35.363 0.00 0.00 WT1 +ATOM 12904 H2 TIP3W4205 19.920 46.075 35.210 0.00 0.00 WT1 +ATOM 12905 OH2 TIP3W4207 66.639 34.443 42.369 0.00 0.00 WT1 +ATOM 12906 H1 TIP3W4207 66.074 35.208 42.484 0.00 0.00 WT1 +ATOM 12907 H2 TIP3W4207 66.188 33.908 41.716 0.00 0.00 WT1 +ATOM 12908 OH2 TIP3W4214 69.596 27.839 8.363 0.00 0.00 WT1 +ATOM 12909 H1 TIP3W4214 70.036 27.682 9.199 0.00 0.00 WT1 +ATOM 12910 H2 TIP3W4214 69.448 26.964 8.003 0.00 0.00 WT1 +ATOM 12911 OH2 TIP3W4215 53.977 57.534 20.205 0.00 0.00 WT1 +ATOM 12912 H1 TIP3W4215 54.714 57.947 19.756 0.00 0.00 WT1 +ATOM 12913 H2 TIP3W4215 54.108 56.596 20.068 0.00 0.00 WT1 +ATOM 12914 OH2 TIP3W4217 9.573 33.888 60.364 0.00 0.00 WT1 +ATOM 12915 H1 TIP3W4217 8.717 34.157 60.698 0.00 0.00 WT1 +ATOM 12916 H2 TIP3W4217 10.200 34.254 60.988 0.00 0.00 WT1 +ATOM 12917 OH2 TIP3W4218 53.637 1.149 67.888 0.00 0.00 WT1 +ATOM 12918 H1 TIP3W4218 53.343 0.244 67.999 0.00 0.00 WT1 +ATOM 12919 H2 TIP3W4218 54.048 1.372 68.723 0.00 0.00 WT1 +ATOM 12920 OH2 TIP3W4219 9.464 20.087 65.250 0.00 0.00 WT1 +ATOM 12921 H1 TIP3W4219 9.297 19.200 65.567 0.00 0.00 WT1 +ATOM 12922 H2 TIP3W4219 8.710 20.595 65.550 0.00 0.00 WT1 +ATOM 12923 OH2 TIP3W4220 67.398 44.993 59.675 0.00 0.00 WT1 +ATOM 12924 H1 TIP3W4220 66.584 44.820 59.201 0.00 0.00 WT1 +ATOM 12925 H2 TIP3W4220 67.146 44.976 60.598 0.00 0.00 WT1 +ATOM 12926 OH2 TIP3W4221 47.190 51.962 20.662 0.00 0.00 WT1 +ATOM 12927 H1 TIP3W4221 47.237 52.916 20.599 0.00 0.00 WT1 +ATOM 12928 H2 TIP3W4221 47.844 51.648 20.037 0.00 0.00 WT1 +ATOM 12929 OH2 TIP3W4222 66.567 18.477 28.175 0.00 0.00 WT1 +ATOM 12930 H1 TIP3W4222 66.983 18.613 27.324 0.00 0.00 WT1 +ATOM 12931 H2 TIP3W4222 66.669 19.313 28.629 0.00 0.00 WT1 +ATOM 12932 OH2 TIP3W4223 26.790 3.935 49.988 0.00 0.00 WT1 +ATOM 12933 H1 TIP3W4223 26.715 3.747 49.052 0.00 0.00 WT1 +ATOM 12934 H2 TIP3W4223 26.523 4.850 50.071 0.00 0.00 WT1 +ATOM 12935 OH2 TIP3W4224 24.733 26.205 21.702 0.00 0.00 WT1 +ATOM 12936 H1 TIP3W4224 24.326 26.203 22.568 0.00 0.00 WT1 +ATOM 12937 H2 TIP3W4224 25.425 26.864 21.765 0.00 0.00 WT1 +ATOM 12938 OH2 TIP3W4225 30.848 25.928 22.360 0.00 0.00 WT1 +ATOM 12939 H1 TIP3W4225 29.892 25.922 22.406 0.00 0.00 WT1 +ATOM 12940 H2 TIP3W4225 31.122 25.241 22.968 0.00 0.00 WT1 +ATOM 12941 OH2 TIP3W4226 43.358 33.344 55.875 0.00 0.00 WT1 +ATOM 12942 H1 TIP3W4226 43.838 33.169 56.685 0.00 0.00 WT1 +ATOM 12943 H2 TIP3W4226 42.756 32.605 55.789 0.00 0.00 WT1 +ATOM 12944 OH2 TIP3W4227 48.589 50.716 33.305 0.00 0.00 WT1 +ATOM 12945 H1 TIP3W4227 49.102 51.335 32.784 0.00 0.00 WT1 +ATOM 12946 H2 TIP3W4227 49.182 49.979 33.453 0.00 0.00 WT1 +ATOM 12947 OH2 TIP3W4229 19.278 10.939 56.267 0.00 0.00 WT1 +ATOM 12948 H1 TIP3W4229 18.689 10.516 55.643 0.00 0.00 WT1 +ATOM 12949 H2 TIP3W4229 19.952 11.346 55.723 0.00 0.00 WT1 +ATOM 12950 OH2 TIP3W4230 1.049 35.182 68.107 0.00 0.00 WT1 +ATOM 12951 H1 TIP3W4230 1.527 34.783 68.834 0.00 0.00 WT1 +ATOM 12952 H2 TIP3W4230 0.133 35.171 68.387 0.00 0.00 WT1 +ATOM 12953 OH2 TIP3W4232 9.490 27.710 46.626 0.00 0.00 WT1 +ATOM 12954 H1 TIP3W4232 9.419 28.181 45.795 0.00 0.00 WT1 +ATOM 12955 H2 TIP3W4232 9.725 28.384 47.264 0.00 0.00 WT1 +ATOM 12956 OH2 TIP3W4234 19.235 53.837 25.055 0.00 0.00 WT1 +ATOM 12957 H1 TIP3W4234 19.391 53.340 25.858 0.00 0.00 WT1 +ATOM 12958 H2 TIP3W4234 18.549 53.348 24.600 0.00 0.00 WT1 +ATOM 12959 OH2 TIP3W4236 15.188 69.940 59.392 0.00 0.00 WT1 +ATOM 12960 H1 TIP3W4236 14.820 70.333 58.601 0.00 0.00 WT1 +ATOM 12961 H2 TIP3W4236 16.036 69.594 59.116 0.00 0.00 WT1 +ATOM 12962 OH2 TIP3W4238 7.163 14.415 33.235 0.00 0.00 WT1 +ATOM 12963 H1 TIP3W4238 7.771 14.356 32.498 0.00 0.00 WT1 +ATOM 12964 H2 TIP3W4238 6.481 13.773 33.036 0.00 0.00 WT1 +ATOM 12965 OH2 TIP3W4239 52.073 14.989 5.037 0.00 0.00 WT1 +ATOM 12966 H1 TIP3W4239 52.666 14.616 5.689 0.00 0.00 WT1 +ATOM 12967 H2 TIP3W4239 51.755 14.234 4.542 0.00 0.00 WT1 +ATOM 12968 OH2 TIP3W4240 20.999 27.928 58.282 0.00 0.00 WT1 +ATOM 12969 H1 TIP3W4240 20.873 28.469 59.062 0.00 0.00 WT1 +ATOM 12970 H2 TIP3W4240 21.109 28.557 57.569 0.00 0.00 WT1 +ATOM 12971 OH2 TIP3W4241 18.220 59.770 7.974 0.00 0.00 WT1 +ATOM 12972 H1 TIP3W4241 18.484 60.652 8.237 0.00 0.00 WT1 +ATOM 12973 H2 TIP3W4241 17.268 59.764 8.077 0.00 0.00 WT1 +ATOM 12974 OH2 TIP3W4242 31.027 64.658 6.455 0.00 0.00 WT1 +ATOM 12975 H1 TIP3W4242 30.185 64.369 6.807 0.00 0.00 WT1 +ATOM 12976 H2 TIP3W4242 30.862 64.802 5.524 0.00 0.00 WT1 +ATOM 12977 OH2 TIP3W4243 9.669 58.498 51.292 0.00 0.00 WT1 +ATOM 12978 H1 TIP3W4243 10.069 58.061 52.043 0.00 0.00 WT1 +ATOM 12979 H2 TIP3W4243 8.906 58.949 51.654 0.00 0.00 WT1 +ATOM 12980 OH2 TIP3W4245 7.117 61.827 61.062 0.00 0.00 WT1 +ATOM 12981 H1 TIP3W4245 7.334 61.695 60.139 0.00 0.00 WT1 +ATOM 12982 H2 TIP3W4245 7.419 62.714 61.255 0.00 0.00 WT1 +ATOM 12983 OH2 TIP3W4246 55.425 22.394 59.051 0.00 0.00 WT1 +ATOM 12984 H1 TIP3W4246 54.764 23.017 59.354 0.00 0.00 WT1 +ATOM 12985 H2 TIP3W4246 55.352 21.654 59.653 0.00 0.00 WT1 +ATOM 12986 OH2 TIP3W4247 68.736 60.553 32.382 0.00 0.00 WT1 +ATOM 12987 H1 TIP3W4247 67.811 60.659 32.160 0.00 0.00 WT1 +ATOM 12988 H2 TIP3W4247 68.999 59.746 31.939 0.00 0.00 WT1 +ATOM 12989 OH2 TIP3W4248 50.166 17.533 17.440 0.00 0.00 WT1 +ATOM 12990 H1 TIP3W4248 51.056 17.403 17.766 0.00 0.00 WT1 +ATOM 12991 H2 TIP3W4248 50.227 18.305 16.877 0.00 0.00 WT1 +ATOM 12992 OH2 TIP3W4252 66.260 54.750 35.647 0.00 0.00 WT1 +ATOM 12993 H1 TIP3W4252 66.875 54.471 36.325 0.00 0.00 WT1 +ATOM 12994 H2 TIP3W4252 65.465 54.245 35.822 0.00 0.00 WT1 +ATOM 12995 OH2 TIP3W4253 69.272 38.358 61.014 0.00 0.00 WT1 +ATOM 12996 H1 TIP3W4253 69.248 38.381 61.970 0.00 0.00 WT1 +ATOM 12997 H2 TIP3W4253 69.511 37.456 60.801 0.00 0.00 WT1 +ATOM 12998 OH2 TIP3W4254 22.308 1.266 60.077 0.00 0.00 WT1 +ATOM 12999 H1 TIP3W4254 22.489 1.560 59.184 0.00 0.00 WT1 +ATOM 13000 H2 TIP3W4254 23.159 1.292 60.515 0.00 0.00 WT1 +ATOM 13001 OH2 TIP3W4255 14.220 61.808 52.846 0.00 0.00 WT1 +ATOM 13002 H1 TIP3W4255 14.330 62.473 52.166 0.00 0.00 WT1 +ATOM 13003 H2 TIP3W4255 13.286 61.599 52.829 0.00 0.00 WT1 +ATOM 13004 OH2 TIP3W4258 60.372 17.840 47.100 0.00 0.00 WT1 +ATOM 13005 H1 TIP3W4258 61.271 17.906 47.422 0.00 0.00 WT1 +ATOM 13006 H2 TIP3W4258 59.889 18.495 47.604 0.00 0.00 WT1 +ATOM 13007 OH2 TIP3W4259 7.561 52.213 44.679 0.00 0.00 WT1 +ATOM 13008 H1 TIP3W4259 7.710 52.726 45.473 0.00 0.00 WT1 +ATOM 13009 H2 TIP3W4259 8.374 51.724 44.552 0.00 0.00 WT1 +ATOM 13010 OH2 TIP3W4261 49.560 57.395 52.661 0.00 0.00 WT1 +ATOM 13011 H1 TIP3W4261 48.751 57.903 52.593 0.00 0.00 WT1 +ATOM 13012 H2 TIP3W4261 49.880 57.571 53.546 0.00 0.00 WT1 +ATOM 13013 OH2 TIP3W4262 1.768 8.925 62.780 0.00 0.00 WT1 +ATOM 13014 H1 TIP3W4262 2.299 9.487 63.344 0.00 0.00 WT1 +ATOM 13015 H2 TIP3W4262 1.027 8.665 63.328 0.00 0.00 WT1 +ATOM 13016 OH2 TIP3W4263 7.025 1.442 24.962 0.00 0.00 WT1 +ATOM 13017 H1 TIP3W4263 7.074 2.354 24.673 0.00 0.00 WT1 +ATOM 13018 H2 TIP3W4263 6.787 0.953 24.175 0.00 0.00 WT1 +ATOM 13019 OH2 TIP3W4264 17.657 14.005 23.140 0.00 0.00 WT1 +ATOM 13020 H1 TIP3W4264 16.748 13.779 23.335 0.00 0.00 WT1 +ATOM 13021 H2 TIP3W4264 17.612 14.492 22.317 0.00 0.00 WT1 +ATOM 13022 OH2 TIP3W4265 40.882 63.420 27.897 0.00 0.00 WT1 +ATOM 13023 H1 TIP3W4265 40.118 62.939 28.212 0.00 0.00 WT1 +ATOM 13024 H2 TIP3W4265 41.623 62.842 28.080 0.00 0.00 WT1 +ATOM 13025 OH2 TIP3W4266 32.932 59.011 62.772 0.00 0.00 WT1 +ATOM 13026 H1 TIP3W4266 33.122 58.222 62.264 0.00 0.00 WT1 +ATOM 13027 H2 TIP3W4266 32.262 59.468 62.263 0.00 0.00 WT1 +ATOM 13028 OH2 TIP3W4267 64.855 57.963 12.409 0.00 0.00 WT1 +ATOM 13029 H1 TIP3W4267 64.385 58.791 12.313 0.00 0.00 WT1 +ATOM 13030 H2 TIP3W4267 65.570 58.161 13.014 0.00 0.00 WT1 +ATOM 13031 OH2 TIP3W4268 8.486 32.378 62.717 0.00 0.00 WT1 +ATOM 13032 H1 TIP3W4268 7.674 32.875 62.819 0.00 0.00 WT1 +ATOM 13033 H2 TIP3W4268 9.161 32.941 63.097 0.00 0.00 WT1 +ATOM 13034 OH2 TIP3W4269 48.029 56.233 11.439 0.00 0.00 WT1 +ATOM 13035 H1 TIP3W4269 48.779 56.567 10.948 0.00 0.00 WT1 +ATOM 13036 H2 TIP3W4269 48.270 55.333 11.662 0.00 0.00 WT1 +ATOM 13037 OH2 TIP3W4271 44.742 33.340 50.391 0.00 0.00 WT1 +ATOM 13038 H1 TIP3W4271 44.193 34.124 50.389 0.00 0.00 WT1 +ATOM 13039 H2 TIP3W4271 44.258 32.710 50.925 0.00 0.00 WT1 +ATOM 13040 OH2 TIP3W4273 35.723 54.397 44.366 0.00 0.00 WT1 +ATOM 13041 H1 TIP3W4273 34.966 54.860 44.724 0.00 0.00 WT1 +ATOM 13042 H2 TIP3W4273 36.068 54.984 43.694 0.00 0.00 WT1 +ATOM 13043 OH2 TIP3W4275 7.010 40.901 5.385 0.00 0.00 WT1 +ATOM 13044 H1 TIP3W4275 7.529 41.011 4.588 0.00 0.00 WT1 +ATOM 13045 H2 TIP3W4275 6.366 41.608 5.351 0.00 0.00 WT1 +ATOM 13046 OH2 TIP3W4276 16.095 61.845 30.669 0.00 0.00 WT1 +ATOM 13047 H1 TIP3W4276 16.454 62.641 31.061 0.00 0.00 WT1 +ATOM 13048 H2 TIP3W4276 15.629 61.414 31.386 0.00 0.00 WT1 +ATOM 13049 OH2 TIP3W4277 61.559 41.255 36.916 0.00 0.00 WT1 +ATOM 13050 H1 TIP3W4277 62.260 41.799 36.554 0.00 0.00 WT1 +ATOM 13051 H2 TIP3W4277 61.039 41.857 37.449 0.00 0.00 WT1 +ATOM 13052 OH2 TIP3W4278 53.697 18.613 40.954 0.00 0.00 WT1 +ATOM 13053 H1 TIP3W4278 54.215 17.812 40.871 0.00 0.00 WT1 +ATOM 13054 H2 TIP3W4278 54.227 19.288 40.531 0.00 0.00 WT1 +ATOM 13055 OH2 TIP3W4279 45.990 55.200 58.390 0.00 0.00 WT1 +ATOM 13056 H1 TIP3W4279 45.805 55.660 57.572 0.00 0.00 WT1 +ATOM 13057 H2 TIP3W4279 46.537 55.807 58.888 0.00 0.00 WT1 +ATOM 13058 OH2 TIP3W4280 66.353 41.808 7.730 0.00 0.00 WT1 +ATOM 13059 H1 TIP3W4280 66.437 42.233 6.876 0.00 0.00 WT1 +ATOM 13060 H2 TIP3W4280 66.205 40.885 7.525 0.00 0.00 WT1 +ATOM 13061 OH2 TIP3W4281 38.468 16.665 40.002 0.00 0.00 WT1 +ATOM 13062 H1 TIP3W4281 38.605 17.582 40.238 0.00 0.00 WT1 +ATOM 13063 H2 TIP3W4281 38.087 16.697 39.125 0.00 0.00 WT1 +ATOM 13064 OH2 TIP3W4282 40.724 69.012 10.690 0.00 0.00 WT1 +ATOM 13065 H1 TIP3W4282 40.797 68.307 11.333 0.00 0.00 WT1 +ATOM 13066 H2 TIP3W4282 39.855 68.897 10.305 0.00 0.00 WT1 +ATOM 13067 OH2 TIP3W4283 0.932 54.304 42.707 0.00 0.00 WT1 +ATOM 13068 H1 TIP3W4283 0.709 53.493 42.250 0.00 0.00 WT1 +ATOM 13069 H2 TIP3W4283 1.547 54.747 42.123 0.00 0.00 WT1 +ATOM 13070 OH2 TIP3W4284 8.279 31.129 66.840 0.00 0.00 WT1 +ATOM 13071 H1 TIP3W4284 7.333 31.233 66.733 0.00 0.00 WT1 +ATOM 13072 H2 TIP3W4284 8.578 30.776 66.002 0.00 0.00 WT1 +ATOM 13073 OH2 TIP3W4285 39.071 27.263 57.853 0.00 0.00 WT1 +ATOM 13074 H1 TIP3W4285 39.711 26.607 58.129 0.00 0.00 WT1 +ATOM 13075 H2 TIP3W4285 38.387 26.759 57.412 0.00 0.00 WT1 +ATOM 13076 OH2 TIP3W4286 54.939 31.952 14.120 0.00 0.00 WT1 +ATOM 13077 H1 TIP3W4286 54.353 32.465 13.563 0.00 0.00 WT1 +ATOM 13078 H2 TIP3W4286 55.545 31.534 13.508 0.00 0.00 WT1 +ATOM 13079 OH2 TIP3W4287 29.872 26.313 12.806 0.00 0.00 WT1 +ATOM 13080 H1 TIP3W4287 30.602 25.977 13.325 0.00 0.00 WT1 +ATOM 13081 H2 TIP3W4287 30.068 26.040 11.910 0.00 0.00 WT1 +ATOM 13082 OH2 TIP3W4288 9.630 9.282 1.187 0.00 0.00 WT1 +ATOM 13083 H1 TIP3W4288 9.026 8.577 1.423 0.00 0.00 WT1 +ATOM 13084 H2 TIP3W4288 10.395 9.140 1.745 0.00 0.00 WT1 +ATOM 13085 OH2 TIP3W4289 25.554 49.156 55.871 0.00 0.00 WT1 +ATOM 13086 H1 TIP3W4289 24.885 49.327 56.534 0.00 0.00 WT1 +ATOM 13087 H2 TIP3W4289 26.175 48.569 56.303 0.00 0.00 WT1 +ATOM 13088 OH2 TIP3W4290 13.780 34.090 50.765 0.00 0.00 WT1 +ATOM 13089 H1 TIP3W4290 12.834 34.180 50.877 0.00 0.00 WT1 +ATOM 13090 H2 TIP3W4290 13.881 33.360 50.154 0.00 0.00 WT1 +ATOM 13091 OH2 TIP3W4291 52.151 24.529 17.397 0.00 0.00 WT1 +ATOM 13092 H1 TIP3W4291 51.346 24.022 17.288 0.00 0.00 WT1 +ATOM 13093 H2 TIP3W4291 52.353 24.851 16.519 0.00 0.00 WT1 +ATOM 13094 OH2 TIP3W4292 35.313 51.584 53.612 0.00 0.00 WT1 +ATOM 13095 H1 TIP3W4292 35.576 51.082 54.383 0.00 0.00 WT1 +ATOM 13096 H2 TIP3W4292 34.829 52.330 53.966 0.00 0.00 WT1 +ATOM 13097 OH2 TIP3W4294 37.822 52.559 16.169 0.00 0.00 WT1 +ATOM 13098 H1 TIP3W4294 37.639 52.971 17.013 0.00 0.00 WT1 +ATOM 13099 H2 TIP3W4294 37.880 51.624 16.365 0.00 0.00 WT1 +ATOM 13100 OH2 TIP3W4296 10.246 51.266 54.028 0.00 0.00 WT1 +ATOM 13101 H1 TIP3W4296 10.598 50.575 53.466 0.00 0.00 WT1 +ATOM 13102 H2 TIP3W4296 9.699 51.793 53.447 0.00 0.00 WT1 +ATOM 13103 OH2 TIP3W4299 41.801 8.928 44.852 0.00 0.00 WT1 +ATOM 13104 H1 TIP3W4299 41.052 9.020 44.264 0.00 0.00 WT1 +ATOM 13105 H2 TIP3W4299 41.456 9.153 45.716 0.00 0.00 WT1 +ATOM 13106 OH2 TIP3W4300 16.014 37.141 23.960 0.00 0.00 WT1 +ATOM 13107 H1 TIP3W4300 15.210 36.912 24.428 0.00 0.00 WT1 +ATOM 13108 H2 TIP3W4300 16.299 37.963 24.360 0.00 0.00 WT1 +ATOM 13109 OH2 TIP3W4301 68.366 46.920 32.499 0.00 0.00 WT1 +ATOM 13110 H1 TIP3W4301 68.651 46.673 33.379 0.00 0.00 WT1 +ATOM 13111 H2 TIP3W4301 69.042 46.569 31.920 0.00 0.00 WT1 +ATOM 13112 OH2 TIP3W4302 64.328 33.777 4.447 0.00 0.00 WT1 +ATOM 13113 H1 TIP3W4302 64.138 33.597 3.526 0.00 0.00 WT1 +ATOM 13114 H2 TIP3W4302 64.193 34.720 4.539 0.00 0.00 WT1 +ATOM 13115 OH2 TIP3W4303 12.669 16.680 35.725 0.00 0.00 WT1 +ATOM 13116 H1 TIP3W4303 13.036 16.680 36.610 0.00 0.00 WT1 +ATOM 13117 H2 TIP3W4303 13.433 16.716 35.149 0.00 0.00 WT1 +ATOM 13118 OH2 TIP3W4304 36.205 57.618 49.188 0.00 0.00 WT1 +ATOM 13119 H1 TIP3W4304 36.442 58.427 49.641 0.00 0.00 WT1 +ATOM 13120 H2 TIP3W4304 35.557 57.889 48.537 0.00 0.00 WT1 +ATOM 13121 OH2 TIP3W4305 49.497 15.294 15.344 0.00 0.00 WT1 +ATOM 13122 H1 TIP3W4305 49.119 14.839 16.097 0.00 0.00 WT1 +ATOM 13123 H2 TIP3W4305 50.402 15.470 15.599 0.00 0.00 WT1 +ATOM 13124 OH2 TIP3W4306 50.967 23.124 49.351 0.00 0.00 WT1 +ATOM 13125 H1 TIP3W4306 51.679 23.759 49.273 0.00 0.00 WT1 +ATOM 13126 H2 TIP3W4306 51.179 22.623 50.139 0.00 0.00 WT1 +ATOM 13127 OH2 TIP3W4307 29.582 15.933 58.888 0.00 0.00 WT1 +ATOM 13128 H1 TIP3W4307 29.385 15.000 58.976 0.00 0.00 WT1 +ATOM 13129 H2 TIP3W4307 30.538 15.978 58.904 0.00 0.00 WT1 +ATOM 13130 OH2 TIP3W4308 12.597 14.422 6.378 0.00 0.00 WT1 +ATOM 13131 H1 TIP3W4308 13.457 14.538 5.974 0.00 0.00 WT1 +ATOM 13132 H2 TIP3W4308 12.353 15.298 6.676 0.00 0.00 WT1 +ATOM 13133 OH2 TIP3W4309 28.690 2.060 24.637 0.00 0.00 WT1 +ATOM 13134 H1 TIP3W4309 29.232 1.411 24.187 0.00 0.00 WT1 +ATOM 13135 H2 TIP3W4309 29.224 2.345 25.379 0.00 0.00 WT1 +ATOM 13136 OH2 TIP3W4310 62.814 45.277 49.146 0.00 0.00 WT1 +ATOM 13137 H1 TIP3W4310 63.638 45.425 48.681 0.00 0.00 WT1 +ATOM 13138 H2 TIP3W4310 62.355 46.115 49.093 0.00 0.00 WT1 +ATOM 13139 OH2 TIP3W4311 16.511 50.709 31.661 0.00 0.00 WT1 +ATOM 13140 H1 TIP3W4311 15.637 50.761 32.048 0.00 0.00 WT1 +ATOM 13141 H2 TIP3W4311 17.076 50.423 32.379 0.00 0.00 WT1 +ATOM 13142 OH2 TIP3W4312 26.269 61.080 54.818 0.00 0.00 WT1 +ATOM 13143 H1 TIP3W4312 26.330 62.026 54.682 0.00 0.00 WT1 +ATOM 13144 H2 TIP3W4312 25.677 60.983 55.564 0.00 0.00 WT1 +ATOM 13145 OH2 TIP3W4313 68.863 41.404 67.338 0.00 0.00 WT1 +ATOM 13146 H1 TIP3W4313 69.075 41.909 66.553 0.00 0.00 WT1 +ATOM 13147 H2 TIP3W4313 67.914 41.489 67.428 0.00 0.00 WT1 +ATOM 13148 OH2 TIP3W4314 62.707 29.711 16.668 0.00 0.00 WT1 +ATOM 13149 H1 TIP3W4314 63.497 30.101 17.043 0.00 0.00 WT1 +ATOM 13150 H2 TIP3W4314 62.580 30.176 15.841 0.00 0.00 WT1 +ATOM 13151 OH2 TIP3W4317 66.161 19.251 38.206 0.00 0.00 WT1 +ATOM 13152 H1 TIP3W4317 65.393 18.738 37.954 0.00 0.00 WT1 +ATOM 13153 H2 TIP3W4317 66.411 18.905 39.062 0.00 0.00 WT1 +ATOM 13154 OH2 TIP3W4318 3.340 48.257 55.107 0.00 0.00 WT1 +ATOM 13155 H1 TIP3W4318 3.167 47.398 55.491 0.00 0.00 WT1 +ATOM 13156 H2 TIP3W4318 3.978 48.659 55.696 0.00 0.00 WT1 +ATOM 13157 OH2 TIP3W4319 23.711 60.371 10.460 0.00 0.00 WT1 +ATOM 13158 H1 TIP3W4319 23.711 59.416 10.404 0.00 0.00 WT1 +ATOM 13159 H2 TIP3W4319 22.924 60.583 10.961 0.00 0.00 WT1 +ATOM 13160 OH2 TIP3W4320 6.368 50.135 4.824 0.00 0.00 WT1 +ATOM 13161 H1 TIP3W4320 5.622 50.488 4.340 0.00 0.00 WT1 +ATOM 13162 H2 TIP3W4320 7.131 50.566 4.437 0.00 0.00 WT1 +ATOM 13163 OH2 TIP3W4321 32.654 25.636 20.373 0.00 0.00 WT1 +ATOM 13164 H1 TIP3W4321 32.292 24.871 19.927 0.00 0.00 WT1 +ATOM 13165 H2 TIP3W4321 32.012 25.845 21.051 0.00 0.00 WT1 +ATOM 13166 OH2 TIP3W4322 14.974 46.243 34.391 0.00 0.00 WT1 +ATOM 13167 H1 TIP3W4322 14.927 47.193 34.292 0.00 0.00 WT1 +ATOM 13168 H2 TIP3W4322 15.095 46.106 35.331 0.00 0.00 WT1 +ATOM 13169 OH2 TIP3W4323 1.528 1.812 22.516 0.00 0.00 WT1 +ATOM 13170 H1 TIP3W4323 2.437 1.758 22.812 0.00 0.00 WT1 +ATOM 13171 H2 TIP3W4323 1.581 1.735 21.563 0.00 0.00 WT1 +ATOM 13172 OH2 TIP3W4324 46.610 34.090 25.456 0.00 0.00 WT1 +ATOM 13173 H1 TIP3W4324 46.880 33.903 24.557 0.00 0.00 WT1 +ATOM 13174 H2 TIP3W4324 46.164 33.293 25.743 0.00 0.00 WT1 +ATOM 13175 OH2 TIP3W4325 70.051 67.599 13.372 0.00 0.00 WT1 +ATOM 13176 H1 TIP3W4325 69.328 68.105 13.001 0.00 0.00 WT1 +ATOM 13177 H2 TIP3W4325 70.805 67.822 12.826 0.00 0.00 WT1 +ATOM 13178 OH2 TIP3W4326 27.241 54.074 68.413 0.00 0.00 WT1 +ATOM 13179 H1 TIP3W4326 27.957 54.405 67.871 0.00 0.00 WT1 +ATOM 13180 H2 TIP3W4326 26.463 54.522 68.083 0.00 0.00 WT1 +ATOM 13181 OH2 TIP3W4327 52.577 69.577 7.586 0.00 0.00 WT1 +ATOM 13182 H1 TIP3W4327 51.691 69.234 7.707 0.00 0.00 WT1 +ATOM 13183 H2 TIP3W4327 52.757 69.454 6.654 0.00 0.00 WT1 +ATOM 13184 OH2 TIP3W4328 40.774 62.233 43.961 0.00 0.00 WT1 +ATOM 13185 H1 TIP3W4328 40.921 62.002 44.878 0.00 0.00 WT1 +ATOM 13186 H2 TIP3W4328 41.156 63.106 43.869 0.00 0.00 WT1 +ATOM 13187 OH2 TIP3W4329 65.082 36.746 48.150 0.00 0.00 WT1 +ATOM 13188 H1 TIP3W4329 65.807 37.102 47.636 0.00 0.00 WT1 +ATOM 13189 H2 TIP3W4329 65.136 37.201 48.990 0.00 0.00 WT1 +ATOM 13190 OH2 TIP3W4330 42.100 48.302 7.539 0.00 0.00 WT1 +ATOM 13191 H1 TIP3W4330 42.781 47.646 7.688 0.00 0.00 WT1 +ATOM 13192 H2 TIP3W4330 42.260 48.970 8.205 0.00 0.00 WT1 +ATOM 13193 OH2 TIP3W4331 70.207 33.128 17.320 0.00 0.00 WT1 +ATOM 13194 H1 TIP3W4331 69.452 32.753 17.773 0.00 0.00 WT1 +ATOM 13195 H2 TIP3W4331 70.858 33.263 18.009 0.00 0.00 WT1 +ATOM 13196 OH2 TIP3W4332 69.651 34.593 1.532 0.00 0.00 WT1 +ATOM 13197 H1 TIP3W4332 68.811 34.294 1.878 0.00 0.00 WT1 +ATOM 13198 H2 TIP3W4332 69.441 35.393 1.050 0.00 0.00 WT1 +ATOM 13199 OH2 TIP3W4333 53.902 24.976 41.517 0.00 0.00 WT1 +ATOM 13200 H1 TIP3W4333 52.998 25.283 41.441 0.00 0.00 WT1 +ATOM 13201 H2 TIP3W4333 54.025 24.403 40.760 0.00 0.00 WT1 +ATOM 13202 OH2 TIP3W4334 43.814 20.972 67.014 0.00 0.00 WT1 +ATOM 13203 H1 TIP3W4334 43.539 21.512 66.273 0.00 0.00 WT1 +ATOM 13204 H2 TIP3W4334 43.367 21.354 67.769 0.00 0.00 WT1 +ATOM 13205 OH2 TIP3W4335 64.713 20.343 58.020 0.00 0.00 WT1 +ATOM 13206 H1 TIP3W4335 64.991 19.535 57.589 0.00 0.00 WT1 +ATOM 13207 H2 TIP3W4335 64.410 20.903 57.305 0.00 0.00 WT1 +ATOM 13208 OH2 TIP3W4336 55.778 5.717 70.099 0.00 0.00 WT1 +ATOM 13209 H1 TIP3W4336 56.620 5.458 69.725 0.00 0.00 WT1 +ATOM 13210 H2 TIP3W4336 55.140 5.142 69.677 0.00 0.00 WT1 +ATOM 13211 OH2 TIP3W4338 21.217 20.054 6.805 0.00 0.00 WT1 +ATOM 13212 H1 TIP3W4338 21.056 19.114 6.724 0.00 0.00 WT1 +ATOM 13213 H2 TIP3W4338 20.550 20.359 7.420 0.00 0.00 WT1 +ATOM 13214 OH2 TIP3W4339 46.323 48.806 68.040 0.00 0.00 WT1 +ATOM 13215 H1 TIP3W4339 47.142 49.291 67.937 0.00 0.00 WT1 +ATOM 13216 H2 TIP3W4339 45.942 49.147 68.849 0.00 0.00 WT1 +ATOM 13217 OH2 TIP3W4340 3.545 15.481 28.670 0.00 0.00 WT1 +ATOM 13218 H1 TIP3W4340 3.911 15.802 29.494 0.00 0.00 WT1 +ATOM 13219 H2 TIP3W4340 2.750 15.998 28.543 0.00 0.00 WT1 +ATOM 13220 OH2 TIP3W4341 53.041 31.136 56.608 0.00 0.00 WT1 +ATOM 13221 H1 TIP3W4341 52.090 31.038 56.561 0.00 0.00 WT1 +ATOM 13222 H2 TIP3W4341 53.252 30.984 57.530 0.00 0.00 WT1 +ATOM 13223 OH2 TIP3W4342 15.636 69.406 37.028 0.00 0.00 WT1 +ATOM 13224 H1 TIP3W4342 15.362 70.252 37.381 0.00 0.00 WT1 +ATOM 13225 H2 TIP3W4342 16.453 69.207 37.487 0.00 0.00 WT1 +ATOM 13226 OH2 TIP3W4343 36.296 57.009 60.286 0.00 0.00 WT1 +ATOM 13227 H1 TIP3W4343 35.381 56.858 60.049 0.00 0.00 WT1 +ATOM 13228 H2 TIP3W4343 36.535 57.811 59.821 0.00 0.00 WT1 +ATOM 13229 OH2 TIP3W4344 26.517 11.982 39.022 0.00 0.00 WT1 +ATOM 13230 H1 TIP3W4344 27.186 12.659 38.922 0.00 0.00 WT1 +ATOM 13231 H2 TIP3W4344 26.661 11.390 38.284 0.00 0.00 WT1 +ATOM 13232 OH2 TIP3W4345 17.749 16.780 24.805 0.00 0.00 WT1 +ATOM 13233 H1 TIP3W4345 18.059 15.891 24.975 0.00 0.00 WT1 +ATOM 13234 H2 TIP3W4345 18.291 17.335 25.368 0.00 0.00 WT1 +ATOM 13235 OH2 TIP3W4346 7.693 57.864 57.572 0.00 0.00 WT1 +ATOM 13236 H1 TIP3W4346 6.939 57.563 57.065 0.00 0.00 WT1 +ATOM 13237 H2 TIP3W4346 7.617 58.819 57.570 0.00 0.00 WT1 +ATOM 13238 OH2 TIP3W4347 28.150 42.504 14.353 0.00 0.00 WT1 +ATOM 13239 H1 TIP3W4347 27.783 43.379 14.232 0.00 0.00 WT1 +ATOM 13240 H2 TIP3W4347 28.813 42.425 13.667 0.00 0.00 WT1 +ATOM 13241 OH2 TIP3W4348 2.958 10.854 64.319 0.00 0.00 WT1 +ATOM 13242 H1 TIP3W4348 3.322 10.822 65.203 0.00 0.00 WT1 +ATOM 13243 H2 TIP3W4348 3.543 11.440 63.839 0.00 0.00 WT1 +ATOM 13244 OH2 TIP3W4349 70.259 3.163 29.454 0.00 0.00 WT1 +ATOM 13245 H1 TIP3W4349 70.871 3.272 30.181 0.00 0.00 WT1 +ATOM 13246 H2 TIP3W4349 70.704 3.557 28.704 0.00 0.00 WT1 +ATOM 13247 OH2 TIP3W4350 3.624 13.955 3.574 0.00 0.00 WT1 +ATOM 13248 H1 TIP3W4350 2.704 14.037 3.826 0.00 0.00 WT1 +ATOM 13249 H2 TIP3W4350 3.904 14.853 3.394 0.00 0.00 WT1 +ATOM 13250 OH2 TIP3W4351 63.519 41.274 9.194 0.00 0.00 WT1 +ATOM 13251 H1 TIP3W4351 63.945 41.989 8.721 0.00 0.00 WT1 +ATOM 13252 H2 TIP3W4351 63.585 40.523 8.605 0.00 0.00 WT1 +ATOM 13253 OH2 TIP3W4352 61.531 57.175 42.742 0.00 0.00 WT1 +ATOM 13254 H1 TIP3W4352 61.408 56.562 42.018 0.00 0.00 WT1 +ATOM 13255 H2 TIP3W4352 61.058 56.780 43.475 0.00 0.00 WT1 +ATOM 13256 OH2 TIP3W4353 8.788 21.694 21.475 0.00 0.00 WT1 +ATOM 13257 H1 TIP3W4353 9.238 22.154 20.767 0.00 0.00 WT1 +ATOM 13258 H2 TIP3W4353 7.858 21.853 21.311 0.00 0.00 WT1 +ATOM 13259 OH2 TIP3W4354 58.319 45.971 69.239 0.00 0.00 WT1 +ATOM 13260 H1 TIP3W4354 57.604 46.362 69.742 0.00 0.00 WT1 +ATOM 13261 H2 TIP3W4354 58.006 45.977 68.334 0.00 0.00 WT1 +ATOM 13262 OH2 TIP3W4355 19.919 8.001 37.018 0.00 0.00 WT1 +ATOM 13263 H1 TIP3W4355 20.296 8.846 37.264 0.00 0.00 WT1 +ATOM 13264 H2 TIP3W4355 20.462 7.699 36.290 0.00 0.00 WT1 +ATOM 13265 OH2 TIP3W4356 4.509 56.565 10.430 0.00 0.00 WT1 +ATOM 13266 H1 TIP3W4356 3.942 57.335 10.488 0.00 0.00 WT1 +ATOM 13267 H2 TIP3W4356 4.516 56.205 11.317 0.00 0.00 WT1 +ATOM 13268 OH2 TIP3W4357 54.794 34.681 44.761 0.00 0.00 WT1 +ATOM 13269 H1 TIP3W4357 54.285 34.258 44.069 0.00 0.00 WT1 +ATOM 13270 H2 TIP3W4357 55.641 34.867 44.356 0.00 0.00 WT1 +ATOM 13271 OH2 TIP3W4359 63.094 67.176 9.294 0.00 0.00 WT1 +ATOM 13272 H1 TIP3W4359 62.593 66.402 9.548 0.00 0.00 WT1 +ATOM 13273 H2 TIP3W4359 63.338 67.016 8.382 0.00 0.00 WT1 +ATOM 13274 OH2 TIP3W4360 32.491 66.227 25.552 0.00 0.00 WT1 +ATOM 13275 H1 TIP3W4360 32.547 66.953 24.930 0.00 0.00 WT1 +ATOM 13276 H2 TIP3W4360 32.146 65.497 25.037 0.00 0.00 WT1 +ATOM 13277 OH2 TIP3W4361 4.495 18.505 39.569 0.00 0.00 WT1 +ATOM 13278 H1 TIP3W4361 4.841 17.617 39.670 0.00 0.00 WT1 +ATOM 13279 H2 TIP3W4361 5.092 19.054 40.078 0.00 0.00 WT1 +ATOM 13280 OH2 TIP3W4362 14.611 20.466 69.139 0.00 0.00 WT1 +ATOM 13281 H1 TIP3W4362 15.419 20.432 69.652 0.00 0.00 WT1 +ATOM 13282 H2 TIP3W4362 14.079 19.747 69.481 0.00 0.00 WT1 +ATOM 13283 OH2 TIP3W4363 7.173 63.851 54.629 0.00 0.00 WT1 +ATOM 13284 H1 TIP3W4363 7.619 64.101 53.820 0.00 0.00 WT1 +ATOM 13285 H2 TIP3W4363 7.683 63.116 54.968 0.00 0.00 WT1 +ATOM 13286 OH2 TIP3W4364 28.969 60.928 24.769 0.00 0.00 WT1 +ATOM 13287 H1 TIP3W4364 28.694 61.630 24.180 0.00 0.00 WT1 +ATOM 13288 H2 TIP3W4364 29.399 60.291 24.199 0.00 0.00 WT1 +ATOM 13289 OH2 TIP3W4365 58.983 49.633 66.353 0.00 0.00 WT1 +ATOM 13290 H1 TIP3W4365 59.342 50.509 66.492 0.00 0.00 WT1 +ATOM 13291 H2 TIP3W4365 58.524 49.692 65.515 0.00 0.00 WT1 +ATOM 13292 OH2 TIP3W4366 35.135 22.633 52.780 0.00 0.00 WT1 +ATOM 13293 H1 TIP3W4366 34.292 22.196 52.656 0.00 0.00 WT1 +ATOM 13294 H2 TIP3W4366 35.324 23.034 51.932 0.00 0.00 WT1 +ATOM 13295 OH2 TIP3W4367 16.425 60.241 22.637 0.00 0.00 WT1 +ATOM 13296 H1 TIP3W4367 16.425 60.005 23.564 0.00 0.00 WT1 +ATOM 13297 H2 TIP3W4367 17.127 60.886 22.553 0.00 0.00 WT1 +ATOM 13298 OH2 TIP3W4368 23.995 8.562 53.433 0.00 0.00 WT1 +ATOM 13299 H1 TIP3W4368 24.287 9.472 53.471 0.00 0.00 WT1 +ATOM 13300 H2 TIP3W4368 23.661 8.454 52.542 0.00 0.00 WT1 +ATOM 13301 OH2 TIP3W4369 30.440 39.057 32.271 0.00 0.00 WT1 +ATOM 13302 H1 TIP3W4369 30.521 38.611 31.428 0.00 0.00 WT1 +ATOM 13303 H2 TIP3W4369 29.497 39.171 32.392 0.00 0.00 WT1 +ATOM 13304 OH2 TIP3W4370 64.601 62.487 58.919 0.00 0.00 WT1 +ATOM 13305 H1 TIP3W4370 64.715 62.111 58.047 0.00 0.00 WT1 +ATOM 13306 H2 TIP3W4370 64.968 61.832 59.513 0.00 0.00 WT1 +ATOM 13307 OH2 TIP3W4371 57.595 29.756 45.889 0.00 0.00 WT1 +ATOM 13308 H1 TIP3W4371 57.856 29.884 46.801 0.00 0.00 WT1 +ATOM 13309 H2 TIP3W4371 56.666 29.530 45.934 0.00 0.00 WT1 +ATOM 13310 OH2 TIP3W4372 68.119 32.748 24.918 0.00 0.00 WT1 +ATOM 13311 H1 TIP3W4372 67.853 33.017 24.039 0.00 0.00 WT1 +ATOM 13312 H2 TIP3W4372 67.822 31.840 24.990 0.00 0.00 WT1 +ATOM 13313 OH2 TIP3W4373 39.085 33.325 6.502 0.00 0.00 WT1 +ATOM 13314 H1 TIP3W4373 39.871 33.808 6.754 0.00 0.00 WT1 +ATOM 13315 H2 TIP3W4373 38.476 33.999 6.200 0.00 0.00 WT1 +ATOM 13316 OH2 TIP3W4374 46.606 9.035 63.990 0.00 0.00 WT1 +ATOM 13317 H1 TIP3W4374 45.657 9.014 64.113 0.00 0.00 WT1 +ATOM 13318 H2 TIP3W4374 46.871 9.896 64.313 0.00 0.00 WT1 +ATOM 13319 OH2 TIP3W4375 44.260 36.630 0.736 0.00 0.00 WT1 +ATOM 13320 H1 TIP3W4375 44.281 36.787 1.680 0.00 0.00 WT1 +ATOM 13321 H2 TIP3W4375 44.493 35.706 0.642 0.00 0.00 WT1 +ATOM 13322 OH2 TIP3W4376 24.000 50.182 10.266 0.00 0.00 WT1 +ATOM 13323 H1 TIP3W4376 23.127 50.428 10.574 0.00 0.00 WT1 +ATOM 13324 H2 TIP3W4376 23.838 49.527 9.586 0.00 0.00 WT1 +ATOM 13325 OH2 TIP3W4377 43.874 28.391 12.579 0.00 0.00 WT1 +ATOM 13326 H1 TIP3W4377 43.706 27.475 12.355 0.00 0.00 WT1 +ATOM 13327 H2 TIP3W4377 43.006 28.793 12.616 0.00 0.00 WT1 +ATOM 13328 OH2 TIP3W4379 39.508 36.712 59.927 0.00 0.00 WT1 +ATOM 13329 H1 TIP3W4379 40.289 36.655 60.478 0.00 0.00 WT1 +ATOM 13330 H2 TIP3W4379 38.799 36.919 60.537 0.00 0.00 WT1 +ATOM 13331 OH2 TIP3W4380 10.186 53.217 15.181 0.00 0.00 WT1 +ATOM 13332 H1 TIP3W4380 9.447 53.326 15.780 0.00 0.00 WT1 +ATOM 13333 H2 TIP3W4380 9.952 53.740 14.414 0.00 0.00 WT1 +ATOM 13334 OH2 TIP3W4381 13.409 36.688 60.189 0.00 0.00 WT1 +ATOM 13335 H1 TIP3W4381 13.367 37.254 59.418 0.00 0.00 WT1 +ATOM 13336 H2 TIP3W4381 13.364 35.799 59.837 0.00 0.00 WT1 +ATOM 13337 OH2 TIP3W4382 42.990 33.962 6.095 0.00 0.00 WT1 +ATOM 13338 H1 TIP3W4382 43.284 33.052 6.113 0.00 0.00 WT1 +ATOM 13339 H2 TIP3W4382 42.696 34.138 6.989 0.00 0.00 WT1 +ATOM 13340 OH2 TIP3W4383 23.583 19.975 68.261 0.00 0.00 WT1 +ATOM 13341 H1 TIP3W4383 23.936 20.188 67.397 0.00 0.00 WT1 +ATOM 13342 H2 TIP3W4383 23.665 19.023 68.325 0.00 0.00 WT1 +ATOM 13343 OH2 TIP3W4385 66.411 67.198 40.758 0.00 0.00 WT1 +ATOM 13344 H1 TIP3W4385 65.923 67.506 41.522 0.00 0.00 WT1 +ATOM 13345 H2 TIP3W4385 66.862 67.976 40.431 0.00 0.00 WT1 +ATOM 13346 OH2 TIP3W4386 51.258 31.472 28.995 0.00 0.00 WT1 +ATOM 13347 H1 TIP3W4386 51.890 32.130 28.705 0.00 0.00 WT1 +ATOM 13348 H2 TIP3W4386 51.263 30.812 28.302 0.00 0.00 WT1 +ATOM 13349 OH2 TIP3W4387 38.312 16.362 46.838 0.00 0.00 WT1 +ATOM 13350 H1 TIP3W4387 38.430 17.306 46.727 0.00 0.00 WT1 +ATOM 13351 H2 TIP3W4387 38.717 16.168 47.683 0.00 0.00 WT1 +ATOM 13352 OH2 TIP3W4388 50.180 19.047 65.459 0.00 0.00 WT1 +ATOM 13353 H1 TIP3W4388 50.609 18.873 64.621 0.00 0.00 WT1 +ATOM 13354 H2 TIP3W4388 49.353 19.468 65.222 0.00 0.00 WT1 +ATOM 13355 OH2 TIP3W4389 50.914 44.897 35.659 0.00 0.00 WT1 +ATOM 13356 H1 TIP3W4389 50.719 45.352 36.478 0.00 0.00 WT1 +ATOM 13357 H2 TIP3W4389 50.120 44.997 35.134 0.00 0.00 WT1 +ATOM 13358 OH2 TIP3W4390 26.055 23.022 63.343 0.00 0.00 WT1 +ATOM 13359 H1 TIP3W4390 26.652 22.283 63.461 0.00 0.00 WT1 +ATOM 13360 H2 TIP3W4390 26.580 23.792 63.563 0.00 0.00 WT1 +ATOM 13361 OH2 TIP3W4391 35.487 27.662 62.382 0.00 0.00 WT1 +ATOM 13362 H1 TIP3W4391 36.007 28.169 63.007 0.00 0.00 WT1 +ATOM 13363 H2 TIP3W4391 35.744 26.753 62.538 0.00 0.00 WT1 +ATOM 13364 OH2 TIP3W4392 57.922 43.365 11.185 0.00 0.00 WT1 +ATOM 13365 H1 TIP3W4392 58.850 43.589 11.105 0.00 0.00 WT1 +ATOM 13366 H2 TIP3W4392 57.710 43.545 12.101 0.00 0.00 WT1 +ATOM 13367 OH2 TIP3W4393 15.174 22.266 2.188 0.00 0.00 WT1 +ATOM 13368 H1 TIP3W4393 15.648 21.435 2.149 0.00 0.00 WT1 +ATOM 13369 H2 TIP3W4393 15.559 22.727 2.934 0.00 0.00 WT1 +ATOM 13370 OH2 TIP3W4394 47.395 1.425 41.775 0.00 0.00 WT1 +ATOM 13371 H1 TIP3W4394 47.427 0.575 41.335 0.00 0.00 WT1 +ATOM 13372 H2 TIP3W4394 46.494 1.724 41.653 0.00 0.00 WT1 +ATOM 13373 OH2 TIP3W4395 30.464 40.223 56.517 0.00 0.00 WT1 +ATOM 13374 H1 TIP3W4395 30.613 41.167 56.568 0.00 0.00 WT1 +ATOM 13375 H2 TIP3W4395 29.919 40.024 57.278 0.00 0.00 WT1 +ATOM 13376 OH2 TIP3W4396 12.572 39.379 7.397 0.00 0.00 WT1 +ATOM 13377 H1 TIP3W4396 13.494 39.121 7.402 0.00 0.00 WT1 +ATOM 13378 H2 TIP3W4396 12.449 39.818 6.556 0.00 0.00 WT1 +ATOM 13379 OH2 TIP3W4397 35.618 9.542 34.856 0.00 0.00 WT1 +ATOM 13380 H1 TIP3W4397 35.187 10.182 34.289 0.00 0.00 WT1 +ATOM 13381 H2 TIP3W4397 36.050 8.938 34.252 0.00 0.00 WT1 +ATOM 13382 OH2 TIP3W4398 61.094 25.550 36.785 0.00 0.00 WT1 +ATOM 13383 H1 TIP3W4398 60.647 24.910 37.339 0.00 0.00 WT1 +ATOM 13384 H2 TIP3W4398 61.964 25.177 36.642 0.00 0.00 WT1 +ATOM 13385 OH2 TIP3W4399 16.392 51.443 9.801 0.00 0.00 WT1 +ATOM 13386 H1 TIP3W4399 15.869 52.188 10.095 0.00 0.00 WT1 +ATOM 13387 H2 TIP3W4399 16.424 50.858 10.558 0.00 0.00 WT1 +ATOM 13388 OH2 TIP3W4400 2.032 4.276 53.156 0.00 0.00 WT1 +ATOM 13389 H1 TIP3W4400 1.148 4.295 53.523 0.00 0.00 WT1 +ATOM 13390 H2 TIP3W4400 2.494 3.620 53.677 0.00 0.00 WT1 +ATOM 13391 OH2 TIP3W4401 40.053 20.896 40.513 0.00 0.00 WT1 +ATOM 13392 H1 TIP3W4401 40.173 20.713 41.445 0.00 0.00 WT1 +ATOM 13393 H2 TIP3W4401 39.738 21.800 40.484 0.00 0.00 WT1 +ATOM 13394 OH2 TIP3W4402 17.231 47.347 42.369 0.00 0.00 WT1 +ATOM 13395 H1 TIP3W4402 17.437 46.980 43.229 0.00 0.00 WT1 +ATOM 13396 H2 TIP3W4402 17.998 47.148 41.833 0.00 0.00 WT1 +ATOM 13397 OH2 TIP3W4403 55.138 63.295 3.128 0.00 0.00 WT1 +ATOM 13398 H1 TIP3W4403 54.556 62.600 3.434 0.00 0.00 WT1 +ATOM 13399 H2 TIP3W4403 55.983 62.863 3.002 0.00 0.00 WT1 +ATOM 13400 OH2 TIP3W4404 49.377 24.236 54.923 0.00 0.00 WT1 +ATOM 13401 H1 TIP3W4404 49.244 23.292 54.829 0.00 0.00 WT1 +ATOM 13402 H2 TIP3W4404 49.764 24.337 55.793 0.00 0.00 WT1 +ATOM 13403 OH2 TIP3W4405 52.003 3.860 64.472 0.00 0.00 WT1 +ATOM 13404 H1 TIP3W4405 51.458 3.360 63.864 0.00 0.00 WT1 +ATOM 13405 H2 TIP3W4405 51.755 3.539 65.338 0.00 0.00 WT1 +ATOM 13406 OH2 TIP3W4406 22.203 50.403 67.100 0.00 0.00 WT1 +ATOM 13407 H1 TIP3W4406 21.315 50.275 67.434 0.00 0.00 WT1 +ATOM 13408 H2 TIP3W4406 22.420 51.305 67.334 0.00 0.00 WT1 +ATOM 13409 OH2 TIP3W4407 38.299 46.159 54.153 0.00 0.00 WT1 +ATOM 13410 H1 TIP3W4407 39.078 46.186 54.709 0.00 0.00 WT1 +ATOM 13411 H2 TIP3W4407 38.072 47.078 54.015 0.00 0.00 WT1 +ATOM 13412 OH2 TIP3W4408 63.141 15.297 19.565 0.00 0.00 WT1 +ATOM 13413 H1 TIP3W4408 63.676 14.751 18.989 0.00 0.00 WT1 +ATOM 13414 H2 TIP3W4408 62.386 14.750 19.782 0.00 0.00 WT1 +ATOM 13415 OH2 TIP3W4409 46.739 4.972 61.827 0.00 0.00 WT1 +ATOM 13416 H1 TIP3W4409 47.460 4.560 62.301 0.00 0.00 WT1 +ATOM 13417 H2 TIP3W4409 46.542 4.364 61.114 0.00 0.00 WT1 +ATOM 13418 OH2 TIP3W4410 41.095 25.158 14.000 0.00 0.00 WT1 +ATOM 13419 H1 TIP3W4410 41.394 25.550 14.821 0.00 0.00 WT1 +ATOM 13420 H2 TIP3W4410 41.888 25.082 13.468 0.00 0.00 WT1 +ATOM 13421 OH2 TIP3W4411 48.667 56.723 8.533 0.00 0.00 WT1 +ATOM 13422 H1 TIP3W4411 48.577 56.610 7.586 0.00 0.00 WT1 +ATOM 13423 H2 TIP3W4411 47.966 57.331 8.769 0.00 0.00 WT1 +ATOM 13424 OH2 TIP3W4412 23.127 46.997 10.681 0.00 0.00 WT1 +ATOM 13425 H1 TIP3W4412 23.757 47.276 11.345 0.00 0.00 WT1 +ATOM 13426 H2 TIP3W4412 22.386 46.655 11.182 0.00 0.00 WT1 +ATOM 13427 OH2 TIP3W4413 12.021 51.706 50.947 0.00 0.00 WT1 +ATOM 13428 H1 TIP3W4413 11.776 52.599 51.186 0.00 0.00 WT1 +ATOM 13429 H2 TIP3W4413 12.712 51.471 51.567 0.00 0.00 WT1 +ATOM 13430 OH2 TIP3W4414 43.892 35.026 19.246 0.00 0.00 WT1 +ATOM 13431 H1 TIP3W4414 43.054 35.468 19.114 0.00 0.00 WT1 +ATOM 13432 H2 TIP3W4414 43.656 34.130 19.487 0.00 0.00 WT1 +ATOM 13433 OH2 TIP3W4415 45.864 47.798 40.065 0.00 0.00 WT1 +ATOM 13434 H1 TIP3W4415 46.663 47.603 40.554 0.00 0.00 WT1 +ATOM 13435 H2 TIP3W4415 45.924 47.255 39.279 0.00 0.00 WT1 +ATOM 13436 OH2 TIP3W4416 11.796 2.199 30.254 0.00 0.00 WT1 +ATOM 13437 H1 TIP3W4416 12.537 2.071 30.846 0.00 0.00 WT1 +ATOM 13438 H2 TIP3W4416 11.655 1.340 29.856 0.00 0.00 WT1 +ATOM 13439 OH2 TIP3W4417 12.876 47.891 35.917 0.00 0.00 WT1 +ATOM 13440 H1 TIP3W4417 13.254 48.697 36.269 0.00 0.00 WT1 +ATOM 13441 H2 TIP3W4417 13.411 47.191 36.292 0.00 0.00 WT1 +ATOM 13442 OH2 TIP3W4418 20.518 35.212 34.478 0.00 0.00 WT1 +ATOM 13443 H1 TIP3W4418 20.178 36.087 34.292 0.00 0.00 WT1 +ATOM 13444 H2 TIP3W4418 19.827 34.618 34.185 0.00 0.00 WT1 +ATOM 13445 OH2 TIP3W4419 17.125 27.095 24.971 0.00 0.00 WT1 +ATOM 13446 H1 TIP3W4419 16.587 27.712 25.468 0.00 0.00 WT1 +ATOM 13447 H2 TIP3W4419 16.896 27.261 24.056 0.00 0.00 WT1 +ATOM 13448 OH2 TIP3W4421 37.117 56.097 12.352 0.00 0.00 WT1 +ATOM 13449 H1 TIP3W4421 37.089 55.462 11.636 0.00 0.00 WT1 +ATOM 13450 H2 TIP3W4421 36.900 55.588 13.133 0.00 0.00 WT1 +ATOM 13451 OH2 TIP3W4422 2.086 57.864 62.903 0.00 0.00 WT1 +ATOM 13452 H1 TIP3W4422 3.012 58.051 63.059 0.00 0.00 WT1 +ATOM 13453 H2 TIP3W4422 1.773 57.497 63.730 0.00 0.00 WT1 +ATOM 13454 OH2 TIP3W4423 27.875 20.949 11.512 0.00 0.00 WT1 +ATOM 13455 H1 TIP3W4423 28.558 21.492 11.905 0.00 0.00 WT1 +ATOM 13456 H2 TIP3W4423 27.055 21.368 11.774 0.00 0.00 WT1 +ATOM 13457 OH2 TIP3W4424 28.715 5.513 22.813 0.00 0.00 WT1 +ATOM 13458 H1 TIP3W4424 29.391 5.198 22.212 0.00 0.00 WT1 +ATOM 13459 H2 TIP3W4424 27.965 5.705 22.250 0.00 0.00 WT1 +ATOM 13460 OH2 TIP3W4425 30.421 63.718 63.591 0.00 0.00 WT1 +ATOM 13461 H1 TIP3W4425 30.181 63.409 62.717 0.00 0.00 WT1 +ATOM 13462 H2 TIP3W4425 31.325 63.426 63.709 0.00 0.00 WT1 +ATOM 13463 OH2 TIP3W4426 29.949 58.853 49.963 0.00 0.00 WT1 +ATOM 13464 H1 TIP3W4426 30.153 57.935 49.788 0.00 0.00 WT1 +ATOM 13465 H2 TIP3W4426 30.489 59.342 49.342 0.00 0.00 WT1 +ATOM 13466 OH2 TIP3W4427 62.632 65.531 42.182 0.00 0.00 WT1 +ATOM 13467 H1 TIP3W4427 63.024 64.922 42.808 0.00 0.00 WT1 +ATOM 13468 H2 TIP3W4427 62.582 66.362 42.654 0.00 0.00 WT1 +ATOM 13469 OH2 TIP3W4428 26.279 11.829 46.579 0.00 0.00 WT1 +ATOM 13470 H1 TIP3W4428 27.049 11.434 46.171 0.00 0.00 WT1 +ATOM 13471 H2 TIP3W4428 26.175 11.355 47.404 0.00 0.00 WT1 +ATOM 13472 OH2 TIP3W4429 63.126 55.380 52.695 0.00 0.00 WT1 +ATOM 13473 H1 TIP3W4429 63.006 54.840 53.476 0.00 0.00 WT1 +ATOM 13474 H2 TIP3W4429 63.188 54.751 51.976 0.00 0.00 WT1 +ATOM 13475 OH2 TIP3W4430 28.564 9.603 14.123 0.00 0.00 WT1 +ATOM 13476 H1 TIP3W4430 28.312 8.755 14.490 0.00 0.00 WT1 +ATOM 13477 H2 TIP3W4430 28.913 10.092 14.869 0.00 0.00 WT1 +ATOM 13478 OH2 TIP3W4431 64.671 52.679 15.740 0.00 0.00 WT1 +ATOM 13479 H1 TIP3W4431 64.886 51.835 15.342 0.00 0.00 WT1 +ATOM 13480 H2 TIP3W4431 64.185 53.147 15.062 0.00 0.00 WT1 +ATOM 13481 OH2 TIP3W4432 54.760 52.885 46.565 0.00 0.00 WT1 +ATOM 13482 H1 TIP3W4432 54.688 52.102 46.020 0.00 0.00 WT1 +ATOM 13483 H2 TIP3W4432 53.860 53.081 46.825 0.00 0.00 WT1 +ATOM 13484 OH2 TIP3W4433 25.366 44.679 55.010 0.00 0.00 WT1 +ATOM 13485 H1 TIP3W4433 24.483 44.808 54.664 0.00 0.00 WT1 +ATOM 13486 H2 TIP3W4433 25.944 45.009 54.322 0.00 0.00 WT1 +ATOM 13487 OH2 TIP3W4434 57.824 56.507 53.282 0.00 0.00 WT1 +ATOM 13488 H1 TIP3W4434 58.116 57.258 52.765 0.00 0.00 WT1 +ATOM 13489 H2 TIP3W4434 58.294 55.761 52.909 0.00 0.00 WT1 +ATOM 13490 OH2 TIP3W4435 54.832 55.901 64.046 0.00 0.00 WT1 +ATOM 13491 H1 TIP3W4435 54.435 56.721 63.754 0.00 0.00 WT1 +ATOM 13492 H2 TIP3W4435 54.149 55.474 64.564 0.00 0.00 WT1 +ATOM 13493 OH2 TIP3W4436 70.266 2.636 57.386 0.00 0.00 WT1 +ATOM 13494 H1 TIP3W4436 70.810 2.046 57.908 0.00 0.00 WT1 +ATOM 13495 H2 TIP3W4436 70.136 3.401 57.946 0.00 0.00 WT1 +ATOM 13496 OH2 TIP3W4437 23.006 6.635 55.108 0.00 0.00 WT1 +ATOM 13497 H1 TIP3W4437 23.347 7.365 54.591 0.00 0.00 WT1 +ATOM 13498 H2 TIP3W4437 22.056 6.694 55.009 0.00 0.00 WT1 +ATOM 13499 OH2 TIP3W4438 9.179 51.595 11.710 0.00 0.00 WT1 +ATOM 13500 H1 TIP3W4438 9.739 51.055 12.267 0.00 0.00 WT1 +ATOM 13501 H2 TIP3W4438 9.287 51.227 10.833 0.00 0.00 WT1 +ATOM 13502 OH2 TIP3W4439 53.961 37.959 41.561 0.00 0.00 WT1 +ATOM 13503 H1 TIP3W4439 53.565 38.815 41.398 0.00 0.00 WT1 +ATOM 13504 H2 TIP3W4439 54.878 38.068 41.309 0.00 0.00 WT1 +ATOM 13505 OH2 TIP3W4440 46.363 60.744 31.342 0.00 0.00 WT1 +ATOM 13506 H1 TIP3W4440 46.308 61.351 30.604 0.00 0.00 WT1 +ATOM 13507 H2 TIP3W4440 47.299 60.578 31.447 0.00 0.00 WT1 +ATOM 13508 OH2 TIP3W4441 60.558 26.129 8.633 0.00 0.00 WT1 +ATOM 13509 H1 TIP3W4441 59.765 25.722 8.980 0.00 0.00 WT1 +ATOM 13510 H2 TIP3W4441 61.265 25.539 8.895 0.00 0.00 WT1 +ATOM 13511 OH2 TIP3W4442 60.634 35.867 8.917 0.00 0.00 WT1 +ATOM 13512 H1 TIP3W4442 61.544 35.591 9.031 0.00 0.00 WT1 +ATOM 13513 H2 TIP3W4442 60.604 36.233 8.033 0.00 0.00 WT1 +ATOM 13514 OH2 TIP3W4443 32.427 26.236 28.498 0.00 0.00 WT1 +ATOM 13515 H1 TIP3W4443 33.322 26.531 28.668 0.00 0.00 WT1 +ATOM 13516 H2 TIP3W4443 32.532 25.373 28.096 0.00 0.00 WT1 +ATOM 13517 OH2 TIP3W4444 10.123 57.048 56.443 0.00 0.00 WT1 +ATOM 13518 H1 TIP3W4444 10.318 56.224 56.889 0.00 0.00 WT1 +ATOM 13519 H2 TIP3W4444 9.209 57.228 56.659 0.00 0.00 WT1 +ATOM 13520 OH2 TIP3W4445 43.777 67.745 43.885 0.00 0.00 WT1 +ATOM 13521 H1 TIP3W4445 43.138 68.430 43.690 0.00 0.00 WT1 +ATOM 13522 H2 TIP3W4445 44.150 67.515 43.034 0.00 0.00 WT1 +ATOM 13523 OH2 TIP3W4446 25.209 14.587 25.524 0.00 0.00 WT1 +ATOM 13524 H1 TIP3W4446 24.270 14.587 25.709 0.00 0.00 WT1 +ATOM 13525 H2 TIP3W4446 25.524 15.420 25.877 0.00 0.00 WT1 +ATOM 13526 OH2 TIP3W4447 69.514 21.318 64.117 0.00 0.00 WT1 +ATOM 13527 H1 TIP3W4447 68.718 21.598 64.569 0.00 0.00 WT1 +ATOM 13528 H2 TIP3W4447 70.227 21.711 64.621 0.00 0.00 WT1 +ATOM 13529 OH2 TIP3W4448 44.583 8.751 9.723 0.00 0.00 WT1 +ATOM 13530 H1 TIP3W4448 44.349 8.344 8.889 0.00 0.00 WT1 +ATOM 13531 H2 TIP3W4448 45.507 8.535 9.845 0.00 0.00 WT1 +ATOM 13532 OH2 TIP3W4449 15.135 35.077 31.680 0.00 0.00 WT1 +ATOM 13533 H1 TIP3W4449 15.444 35.035 30.775 0.00 0.00 WT1 +ATOM 13534 H2 TIP3W4449 15.161 34.169 31.984 0.00 0.00 WT1 +ATOM 13535 OH2 TIP3W4450 8.920 63.585 12.182 0.00 0.00 WT1 +ATOM 13536 H1 TIP3W4450 9.803 63.728 12.520 0.00 0.00 WT1 +ATOM 13537 H2 TIP3W4450 8.543 62.926 12.765 0.00 0.00 WT1 +ATOM 13538 OH2 TIP3W4451 39.358 14.693 4.735 0.00 0.00 WT1 +ATOM 13539 H1 TIP3W4451 40.293 14.745 4.934 0.00 0.00 WT1 +ATOM 13540 H2 TIP3W4451 39.176 13.756 4.677 0.00 0.00 WT1 +ATOM 13541 OH2 TIP3W4452 20.755 56.885 6.192 0.00 0.00 WT1 +ATOM 13542 H1 TIP3W4452 20.622 57.568 5.535 0.00 0.00 WT1 +ATOM 13543 H2 TIP3W4452 21.434 56.323 5.821 0.00 0.00 WT1 +ATOM 13544 OH2 TIP3W4453 49.771 66.328 28.402 0.00 0.00 WT1 +ATOM 13545 H1 TIP3W4453 48.912 66.456 27.999 0.00 0.00 WT1 +ATOM 13546 H2 TIP3W4453 50.103 65.521 28.009 0.00 0.00 WT1 +ATOM 13547 OH2 TIP3W4454 53.125 62.386 26.088 0.00 0.00 WT1 +ATOM 13548 H1 TIP3W4454 53.141 61.504 25.715 0.00 0.00 WT1 +ATOM 13549 H2 TIP3W4454 52.852 62.948 25.362 0.00 0.00 WT1 +ATOM 13550 OH2 TIP3W4455 53.217 6.213 10.803 0.00 0.00 WT1 +ATOM 13551 H1 TIP3W4455 52.479 6.766 11.060 0.00 0.00 WT1 +ATOM 13552 H2 TIP3W4455 52.812 5.440 10.410 0.00 0.00 WT1 +ATOM 13553 OH2 TIP3W4456 63.720 43.542 46.267 0.00 0.00 WT1 +ATOM 13554 H1 TIP3W4456 63.017 44.146 46.025 0.00 0.00 WT1 +ATOM 13555 H2 TIP3W4456 64.227 44.016 46.926 0.00 0.00 WT1 +ATOM 13556 OH2 TIP3W4457 30.501 9.572 43.865 0.00 0.00 WT1 +ATOM 13557 H1 TIP3W4457 31.299 9.970 43.516 0.00 0.00 WT1 +ATOM 13558 H2 TIP3W4457 30.602 8.637 43.687 0.00 0.00 WT1 +ATOM 13559 OH2 TIP3W4458 60.035 19.961 24.564 0.00 0.00 WT1 +ATOM 13560 H1 TIP3W4458 60.738 19.867 25.208 0.00 0.00 WT1 +ATOM 13561 H2 TIP3W4458 59.288 20.280 25.070 0.00 0.00 WT1 +ATOM 13562 OH2 TIP3W4459 29.819 32.352 51.487 0.00 0.00 WT1 +ATOM 13563 H1 TIP3W4459 29.596 32.584 52.389 0.00 0.00 WT1 +ATOM 13564 H2 TIP3W4459 30.257 33.130 51.141 0.00 0.00 WT1 +ATOM 13565 OH2 TIP3W4460 7.454 48.616 47.368 0.00 0.00 WT1 +ATOM 13566 H1 TIP3W4460 8.287 49.080 47.283 0.00 0.00 WT1 +ATOM 13567 H2 TIP3W4460 7.490 48.216 48.237 0.00 0.00 WT1 +ATOM 13568 OH2 TIP3W4461 43.723 28.964 17.061 0.00 0.00 WT1 +ATOM 13569 H1 TIP3W4461 43.078 29.372 16.484 0.00 0.00 WT1 +ATOM 13570 H2 TIP3W4461 44.476 28.791 16.496 0.00 0.00 WT1 +ATOM 13571 OH2 TIP3W4462 31.871 31.130 41.652 0.00 0.00 WT1 +ATOM 13572 H1 TIP3W4462 32.226 30.258 41.822 0.00 0.00 WT1 +ATOM 13573 H2 TIP3W4462 31.299 31.307 42.399 0.00 0.00 WT1 +ATOM 13574 OH2 TIP3W4463 35.819 49.018 14.354 0.00 0.00 WT1 +ATOM 13575 H1 TIP3W4463 34.993 49.377 14.032 0.00 0.00 WT1 +ATOM 13576 H2 TIP3W4463 35.667 48.866 15.286 0.00 0.00 WT1 +ATOM 13577 OH2 TIP3W4464 52.762 57.955 14.520 0.00 0.00 WT1 +ATOM 13578 H1 TIP3W4464 52.220 58.477 15.112 0.00 0.00 WT1 +ATOM 13579 H2 TIP3W4464 53.601 57.873 14.973 0.00 0.00 WT1 +ATOM 13580 OH2 TIP3W4465 4.597 3.055 64.872 0.00 0.00 WT1 +ATOM 13581 H1 TIP3W4465 3.704 3.265 65.146 0.00 0.00 WT1 +ATOM 13582 H2 TIP3W4465 4.726 3.557 64.068 0.00 0.00 WT1 +ATOM 13583 OH2 TIP3W4466 64.363 69.531 54.133 0.00 0.00 WT1 +ATOM 13584 H1 TIP3W4466 65.222 69.429 54.545 0.00 0.00 WT1 +ATOM 13585 H2 TIP3W4466 63.847 70.022 54.772 0.00 0.00 WT1 +ATOM 13586 OH2 TIP3W4467 3.529 50.269 28.410 0.00 0.00 WT1 +ATOM 13587 H1 TIP3W4467 3.972 51.102 28.568 0.00 0.00 WT1 +ATOM 13588 H2 TIP3W4467 3.776 50.032 27.516 0.00 0.00 WT1 +ATOM 13589 OH2 TIP3W4468 11.026 54.425 39.450 0.00 0.00 WT1 +ATOM 13590 H1 TIP3W4468 10.138 54.395 39.805 0.00 0.00 WT1 +ATOM 13591 H2 TIP3W4468 10.970 53.946 38.623 0.00 0.00 WT1 +ATOM 13592 OH2 TIP3W4469 21.542 27.352 6.685 0.00 0.00 WT1 +ATOM 13593 H1 TIP3W4469 21.025 28.126 6.907 0.00 0.00 WT1 +ATOM 13594 H2 TIP3W4469 20.907 26.636 6.666 0.00 0.00 WT1 +ATOM 13595 OH2 TIP3W4470 28.748 21.904 48.821 0.00 0.00 WT1 +ATOM 13596 H1 TIP3W4470 28.580 21.123 48.294 0.00 0.00 WT1 +ATOM 13597 H2 TIP3W4470 28.847 22.609 48.180 0.00 0.00 WT1 +ATOM 13598 OH2 TIP3W4471 36.856 1.181 12.728 0.00 0.00 WT1 +ATOM 13599 H1 TIP3W4471 37.601 0.718 13.113 0.00 0.00 WT1 +ATOM 13600 H2 TIP3W4471 37.211 2.030 12.464 0.00 0.00 WT1 +ATOM 13601 OH2 TIP3W4472 5.362 0.147 7.137 0.00 0.00 WT1 +ATOM 13602 H1 TIP3W4472 4.715 0.595 7.682 0.00 0.00 WT1 +ATOM 13603 H2 TIP3W4472 6.206 0.469 7.454 0.00 0.00 WT1 +ATOM 13604 OH2 TIP3W4473 46.063 60.203 18.872 0.00 0.00 WT1 +ATOM 13605 H1 TIP3W4473 45.651 59.539 18.320 0.00 0.00 WT1 +ATOM 13606 H2 TIP3W4473 46.337 60.887 18.261 0.00 0.00 WT1 +ATOM 13607 OH2 TIP3W4474 42.387 15.169 12.596 0.00 0.00 WT1 +ATOM 13608 H1 TIP3W4474 41.613 14.686 12.309 0.00 0.00 WT1 +ATOM 13609 H2 TIP3W4474 42.050 15.817 13.215 0.00 0.00 WT1 +ATOM 13610 OH2 TIP3W4475 27.909 31.099 50.082 0.00 0.00 WT1 +ATOM 13611 H1 TIP3W4475 28.513 31.753 50.434 0.00 0.00 WT1 +ATOM 13612 H2 TIP3W4475 27.039 31.438 50.292 0.00 0.00 WT1 +ATOM 13613 OH2 TIP3W4476 33.966 68.055 6.658 0.00 0.00 WT1 +ATOM 13614 H1 TIP3W4476 34.808 67.624 6.804 0.00 0.00 WT1 +ATOM 13615 H2 TIP3W4476 33.703 67.777 5.780 0.00 0.00 WT1 +ATOM 13616 OH2 TIP3W4477 36.655 6.689 2.522 0.00 0.00 WT1 +ATOM 13617 H1 TIP3W4477 36.279 6.758 3.400 0.00 0.00 WT1 +ATOM 13618 H2 TIP3W4477 37.449 7.223 2.559 0.00 0.00 WT1 +ATOM 13619 OH2 TIP3W4478 22.842 1.647 37.167 0.00 0.00 WT1 +ATOM 13620 H1 TIP3W4478 23.083 1.248 38.003 0.00 0.00 WT1 +ATOM 13621 H2 TIP3W4478 21.946 1.348 37.008 0.00 0.00 WT1 +ATOM 13622 OH2 TIP3W4479 70.602 51.751 27.728 0.00 0.00 WT1 +ATOM 13623 H1 TIP3W4479 71.065 51.051 28.189 0.00 0.00 WT1 +ATOM 13624 H2 TIP3W4479 70.027 51.294 27.114 0.00 0.00 WT1 +ATOM 13625 OH2 TIP3W4480 4.307 69.091 25.324 0.00 0.00 WT1 +ATOM 13626 H1 TIP3W4480 4.885 69.021 26.085 0.00 0.00 WT1 +ATOM 13627 H2 TIP3W4480 4.694 68.504 24.675 0.00 0.00 WT1 +ATOM 13628 OH2 TIP3W4481 18.202 42.130 38.026 0.00 0.00 WT1 +ATOM 13629 H1 TIP3W4481 17.479 42.596 37.607 0.00 0.00 WT1 +ATOM 13630 H2 TIP3W4481 18.345 42.598 38.849 0.00 0.00 WT1 +ATOM 13631 OH2 TIP3W4482 53.113 63.820 47.820 0.00 0.00 WT1 +ATOM 13632 H1 TIP3W4482 53.013 63.791 48.771 0.00 0.00 WT1 +ATOM 13633 H2 TIP3W4482 52.402 63.273 47.487 0.00 0.00 WT1 +ATOM 13634 OH2 TIP3W4483 6.488 20.010 1.553 0.00 0.00 WT1 +ATOM 13635 H1 TIP3W4483 7.306 19.571 1.320 0.00 0.00 WT1 +ATOM 13636 H2 TIP3W4483 6.187 19.554 2.340 0.00 0.00 WT1 +ATOM 13637 OH2 TIP3W4484 17.501 17.285 29.889 0.00 0.00 WT1 +ATOM 13638 H1 TIP3W4484 17.862 17.530 30.741 0.00 0.00 WT1 +ATOM 13639 H2 TIP3W4484 17.303 16.352 29.970 0.00 0.00 WT1 +ATOM 13640 OH2 TIP3W4485 30.396 31.528 28.415 0.00 0.00 WT1 +ATOM 13641 H1 TIP3W4485 29.717 30.897 28.653 0.00 0.00 WT1 +ATOM 13642 H2 TIP3W4485 30.712 31.230 27.562 0.00 0.00 WT1 +ATOM 13643 OH2 TIP3W4486 3.484 43.789 49.479 0.00 0.00 WT1 +ATOM 13644 H1 TIP3W4486 4.236 44.375 49.395 0.00 0.00 WT1 +ATOM 13645 H2 TIP3W4486 3.643 43.309 50.291 0.00 0.00 WT1 +ATOM 13646 OH2 TIP3W4487 60.165 42.962 40.992 0.00 0.00 WT1 +ATOM 13647 H1 TIP3W4487 60.714 43.077 41.768 0.00 0.00 WT1 +ATOM 13648 H2 TIP3W4487 59.916 42.038 41.010 0.00 0.00 WT1 +ATOM 13649 OH2 TIP3W4488 44.090 31.629 48.298 0.00 0.00 WT1 +ATOM 13650 H1 TIP3W4488 43.456 31.844 47.614 0.00 0.00 WT1 +ATOM 13651 H2 TIP3W4488 44.151 32.425 48.827 0.00 0.00 WT1 +ATOM 13652 OH2 TIP3W4489 61.727 13.460 11.435 0.00 0.00 WT1 +ATOM 13653 H1 TIP3W4489 61.474 12.547 11.298 0.00 0.00 WT1 +ATOM 13654 H2 TIP3W4489 62.336 13.649 10.721 0.00 0.00 WT1 +ATOM 13655 OH2 TIP3W4490 47.284 34.575 51.400 0.00 0.00 WT1 +ATOM 13656 H1 TIP3W4490 46.387 34.263 51.278 0.00 0.00 WT1 +ATOM 13657 H2 TIP3W4490 47.201 35.527 51.452 0.00 0.00 WT1 +ATOM 13658 OH2 TIP3W4491 22.630 44.357 3.493 0.00 0.00 WT1 +ATOM 13659 H1 TIP3W4491 23.554 44.435 3.728 0.00 0.00 WT1 +ATOM 13660 H2 TIP3W4491 22.161 44.491 4.317 0.00 0.00 WT1 +ATOM 13661 OH2 TIP3W4492 39.482 1.423 66.731 0.00 0.00 WT1 +ATOM 13662 H1 TIP3W4492 38.592 1.721 66.920 0.00 0.00 WT1 +ATOM 13663 H2 TIP3W4492 39.506 0.521 67.049 0.00 0.00 WT1 +ATOM 13664 OH2 TIP3W4493 39.618 11.531 41.051 0.00 0.00 WT1 +ATOM 13665 H1 TIP3W4493 39.153 10.773 40.699 0.00 0.00 WT1 +ATOM 13666 H2 TIP3W4493 39.917 12.010 40.278 0.00 0.00 WT1 +ATOM 13667 OH2 TIP3W4494 34.114 38.131 55.661 0.00 0.00 WT1 +ATOM 13668 H1 TIP3W4494 34.657 38.912 55.769 0.00 0.00 WT1 +ATOM 13669 H2 TIP3W4494 33.218 38.464 55.621 0.00 0.00 WT1 +ATOM 13670 OH2 TIP3W4495 4.131 6.742 46.140 0.00 0.00 WT1 +ATOM 13671 H1 TIP3W4495 4.038 5.835 46.433 0.00 0.00 WT1 +ATOM 13672 H2 TIP3W4495 3.906 6.718 45.210 0.00 0.00 WT1 +ATOM 13673 OH2 TIP3W4496 66.608 14.006 63.182 0.00 0.00 WT1 +ATOM 13674 H1 TIP3W4496 66.566 14.700 62.524 0.00 0.00 WT1 +ATOM 13675 H2 TIP3W4496 66.820 14.461 63.997 0.00 0.00 WT1 +ATOM 13676 OH2 TIP3W4497 24.011 14.172 32.471 0.00 0.00 WT1 +ATOM 13677 H1 TIP3W4497 24.541 14.947 32.286 0.00 0.00 WT1 +ATOM 13678 H2 TIP3W4497 23.509 14.406 33.252 0.00 0.00 WT1 +ATOM 13679 OH2 TIP3W4498 7.088 70.300 1.200 0.00 0.00 WT1 +ATOM 13680 H1 TIP3W4498 7.186 69.542 1.776 0.00 0.00 WT1 +ATOM 13681 H2 TIP3W4498 7.415 70.002 0.352 0.00 0.00 WT1 +ATOM 13682 OH2 TIP3W4499 25.935 24.939 10.058 0.00 0.00 WT1 +ATOM 13683 H1 TIP3W4499 25.699 25.796 10.412 0.00 0.00 WT1 +ATOM 13684 H2 TIP3W4499 26.242 25.122 9.170 0.00 0.00 WT1 +ATOM 13685 OH2 TIP3W4500 25.469 21.499 48.888 0.00 0.00 WT1 +ATOM 13686 H1 TIP3W4500 26.122 21.897 48.313 0.00 0.00 WT1 +ATOM 13687 H2 TIP3W4500 25.678 21.838 49.759 0.00 0.00 WT1 +ATOM 13688 OH2 TIP3W4501 2.036 43.220 14.041 0.00 0.00 WT1 +ATOM 13689 H1 TIP3W4501 2.904 43.186 13.638 0.00 0.00 WT1 +ATOM 13690 H2 TIP3W4501 1.533 43.807 13.478 0.00 0.00 WT1 +ATOM 13691 OH2 TIP3W4502 65.666 20.535 18.406 0.00 0.00 WT1 +ATOM 13692 H1 TIP3W4502 64.938 20.738 18.993 0.00 0.00 WT1 +ATOM 13693 H2 TIP3W4502 66.037 21.387 18.179 0.00 0.00 WT1 +ATOM 13694 OH2 TIP3W4503 36.990 51.271 63.706 0.00 0.00 WT1 +ATOM 13695 H1 TIP3W4503 36.264 50.693 63.468 0.00 0.00 WT1 +ATOM 13696 H2 TIP3W4503 37.618 50.698 64.146 0.00 0.00 WT1 +ATOM 13697 OH2 TIP3W4504 50.371 6.264 47.838 0.00 0.00 WT1 +ATOM 13698 H1 TIP3W4504 50.676 7.128 48.114 0.00 0.00 WT1 +ATOM 13699 H2 TIP3W4504 49.730 6.012 48.503 0.00 0.00 WT1 +ATOM 13700 OH2 TIP3W4505 34.092 30.038 21.726 0.00 0.00 WT1 +ATOM 13701 H1 TIP3W4505 34.688 30.181 20.991 0.00 0.00 WT1 +ATOM 13702 H2 TIP3W4505 34.279 30.757 22.330 0.00 0.00 WT1 +ATOM 13703 OH2 TIP3W4506 55.474 24.485 46.243 0.00 0.00 WT1 +ATOM 13704 H1 TIP3W4506 56.175 25.080 45.977 0.00 0.00 WT1 +ATOM 13705 H2 TIP3W4506 54.825 24.550 45.542 0.00 0.00 WT1 +ATOM 13706 OH2 TIP3W4507 44.125 65.185 64.566 0.00 0.00 WT1 +ATOM 13707 H1 TIP3W4507 44.569 64.571 63.981 0.00 0.00 WT1 +ATOM 13708 H2 TIP3W4507 43.924 64.670 65.347 0.00 0.00 WT1 +ATOM 13709 OH2 TIP3W4508 27.153 57.192 36.857 0.00 0.00 WT1 +ATOM 13710 H1 TIP3W4508 27.185 57.444 37.780 0.00 0.00 WT1 +ATOM 13711 H2 TIP3W4508 26.221 57.200 36.639 0.00 0.00 WT1 +ATOM 13712 OH2 TIP3W4509 1.332 22.041 0.787 0.00 0.00 WT1 +ATOM 13713 H1 TIP3W4509 0.487 22.425 0.555 0.00 0.00 WT1 +ATOM 13714 H2 TIP3W4509 1.548 22.430 1.634 0.00 0.00 WT1 +ATOM 13715 OH2 TIP3W4510 6.812 22.343 44.300 0.00 0.00 WT1 +ATOM 13716 H1 TIP3W4510 6.157 23.040 44.256 0.00 0.00 WT1 +ATOM 13717 H2 TIP3W4510 6.584 21.849 45.087 0.00 0.00 WT1 +ATOM 13718 OH2 TIP3W4511 14.406 56.554 37.192 0.00 0.00 WT1 +ATOM 13719 H1 TIP3W4511 14.600 55.640 37.398 0.00 0.00 WT1 +ATOM 13720 H2 TIP3W4511 14.984 56.763 36.458 0.00 0.00 WT1 +ATOM 13721 OH2 TIP3W4512 30.726 29.036 36.813 0.00 0.00 WT1 +ATOM 13722 H1 TIP3W4512 31.650 29.272 36.896 0.00 0.00 WT1 +ATOM 13723 H2 TIP3W4512 30.361 29.185 37.685 0.00 0.00 WT1 +ATOM 13724 OH2 TIP3W4513 33.363 32.205 11.344 0.00 0.00 WT1 +ATOM 13725 H1 TIP3W4513 34.107 31.975 10.787 0.00 0.00 WT1 +ATOM 13726 H2 TIP3W4513 32.695 31.553 11.132 0.00 0.00 WT1 +ATOM 13727 OH2 TIP3W4514 17.258 50.262 21.168 0.00 0.00 WT1 +ATOM 13728 H1 TIP3W4514 16.344 50.542 21.225 0.00 0.00 WT1 +ATOM 13729 H2 TIP3W4514 17.436 50.214 20.229 0.00 0.00 WT1 +ATOM 13730 OH2 TIP3W4515 70.076 50.341 9.542 0.00 0.00 WT1 +ATOM 13731 H1 TIP3W4515 70.802 50.132 10.130 0.00 0.00 WT1 +ATOM 13732 H2 TIP3W4515 69.302 49.992 9.983 0.00 0.00 WT1 +ATOM 13733 OH2 TIP3W4516 16.753 14.849 30.852 0.00 0.00 WT1 +ATOM 13734 H1 TIP3W4516 15.828 14.789 30.612 0.00 0.00 WT1 +ATOM 13735 H2 TIP3W4516 16.802 14.451 31.721 0.00 0.00 WT1 +ATOM 13736 OH2 TIP3W4517 57.797 16.803 49.077 0.00 0.00 WT1 +ATOM 13737 H1 TIP3W4517 56.848 16.869 49.183 0.00 0.00 WT1 +ATOM 13738 H2 TIP3W4517 57.966 17.155 48.203 0.00 0.00 WT1 +ATOM 13739 OH2 TIP3W4518 39.267 21.791 59.192 0.00 0.00 WT1 +ATOM 13740 H1 TIP3W4518 39.502 20.911 58.899 0.00 0.00 WT1 +ATOM 13741 H2 TIP3W4518 38.360 21.711 59.490 0.00 0.00 WT1 +ATOM 13742 OH2 TIP3W4519 26.532 5.216 59.276 0.00 0.00 WT1 +ATOM 13743 H1 TIP3W4519 27.054 5.677 58.619 0.00 0.00 WT1 +ATOM 13744 H2 TIP3W4519 25.733 5.736 59.356 0.00 0.00 WT1 +ATOM 13745 OH2 TIP3W4520 52.647 30.396 46.879 0.00 0.00 WT1 +ATOM 13746 H1 TIP3W4520 53.368 29.799 46.677 0.00 0.00 WT1 +ATOM 13747 H2 TIP3W4520 51.970 29.834 47.258 0.00 0.00 WT1 +ATOM 13748 OH2 TIP3W4521 27.118 2.920 13.705 0.00 0.00 WT1 +ATOM 13749 H1 TIP3W4521 27.526 3.249 12.904 0.00 0.00 WT1 +ATOM 13750 H2 TIP3W4521 26.262 2.598 13.423 0.00 0.00 WT1 +ATOM 13751 OH2 TIP3W4522 66.800 65.734 13.488 0.00 0.00 WT1 +ATOM 13752 H1 TIP3W4522 66.244 64.987 13.710 0.00 0.00 WT1 +ATOM 13753 H2 TIP3W4522 66.983 66.155 14.327 0.00 0.00 WT1 +ATOM 13754 OH2 TIP3W4523 25.159 52.134 63.182 0.00 0.00 WT1 +ATOM 13755 H1 TIP3W4523 24.773 52.596 62.438 0.00 0.00 WT1 +ATOM 13756 H2 TIP3W4523 25.245 51.229 62.884 0.00 0.00 WT1 +ATOM 13757 OH2 TIP3W4524 52.400 47.192 50.116 0.00 0.00 WT1 +ATOM 13758 H1 TIP3W4524 52.774 47.826 50.727 0.00 0.00 WT1 +ATOM 13759 H2 TIP3W4524 52.965 47.239 49.345 0.00 0.00 WT1 +ATOM 13760 OH2 TIP3W4527 32.026 3.050 42.988 0.00 0.00 WT1 +ATOM 13761 H1 TIP3W4527 32.761 2.492 43.242 0.00 0.00 WT1 +ATOM 13762 H2 TIP3W4527 31.251 2.582 43.298 0.00 0.00 WT1 +ATOM 13763 OH2 TIP3W4528 15.342 47.141 69.313 0.00 0.00 WT1 +ATOM 13764 H1 TIP3W4528 15.775 46.291 69.232 0.00 0.00 WT1 +ATOM 13765 H2 TIP3W4528 15.819 47.712 68.711 0.00 0.00 WT1 +ATOM 13766 OH2 TIP3W4529 27.436 7.510 38.815 0.00 0.00 WT1 +ATOM 13767 H1 TIP3W4529 28.087 8.195 38.664 0.00 0.00 WT1 +ATOM 13768 H2 TIP3W4529 27.929 6.692 38.749 0.00 0.00 WT1 +ATOM 13769 OH2 TIP3W4530 6.644 40.040 19.374 0.00 0.00 WT1 +ATOM 13770 H1 TIP3W4530 7.406 39.566 19.708 0.00 0.00 WT1 +ATOM 13771 H2 TIP3W4530 6.796 40.949 19.630 0.00 0.00 WT1 +ATOM 13772 OH2 TIP3W4531 25.147 5.135 0.648 0.00 0.00 WT1 +ATOM 13773 H1 TIP3W4531 25.863 4.522 0.819 0.00 0.00 WT1 +ATOM 13774 H2 TIP3W4531 25.412 5.941 1.091 0.00 0.00 WT1 +ATOM 13775 OH2 TIP3W4532 53.954 11.531 15.285 0.00 0.00 WT1 +ATOM 13776 H1 TIP3W4532 54.814 11.721 15.661 0.00 0.00 WT1 +ATOM 13777 H2 TIP3W4532 54.089 11.584 14.339 0.00 0.00 WT1 +ATOM 13778 OH2 TIP3W4533 66.951 48.118 28.233 0.00 0.00 WT1 +ATOM 13779 H1 TIP3W4533 66.765 47.503 27.523 0.00 0.00 WT1 +ATOM 13780 H2 TIP3W4533 66.589 47.700 29.014 0.00 0.00 WT1 +ATOM 13781 OH2 TIP3W4534 64.339 10.525 18.423 0.00 0.00 WT1 +ATOM 13782 H1 TIP3W4534 63.891 10.460 19.266 0.00 0.00 WT1 +ATOM 13783 H2 TIP3W4534 63.634 10.509 17.775 0.00 0.00 WT1 +ATOM 13784 OH2 TIP3W4535 32.460 14.406 64.464 0.00 0.00 WT1 +ATOM 13785 H1 TIP3W4535 32.738 15.317 64.372 0.00 0.00 WT1 +ATOM 13786 H2 TIP3W4535 33.169 13.987 64.952 0.00 0.00 WT1 +ATOM 13787 OH2 TIP3W4536 69.460 37.422 36.368 0.00 0.00 WT1 +ATOM 13788 H1 TIP3W4536 70.024 36.931 35.770 0.00 0.00 WT1 +ATOM 13789 H2 TIP3W4536 68.678 36.878 36.461 0.00 0.00 WT1 +ATOM 13790 OH2 TIP3W4537 42.620 18.465 51.095 0.00 0.00 WT1 +ATOM 13791 H1 TIP3W4537 42.531 17.542 51.331 0.00 0.00 WT1 +ATOM 13792 H2 TIP3W4537 42.787 18.910 51.925 0.00 0.00 WT1 +ATOM 13793 OH2 TIP3W4538 27.587 8.503 17.729 0.00 0.00 WT1 +ATOM 13794 H1 TIP3W4538 28.505 8.623 17.969 0.00 0.00 WT1 +ATOM 13795 H2 TIP3W4538 27.101 9.023 18.369 0.00 0.00 WT1 +ATOM 13796 OH2 TIP3W4539 47.989 15.652 58.176 0.00 0.00 WT1 +ATOM 13797 H1 TIP3W4539 47.223 15.328 58.650 0.00 0.00 WT1 +ATOM 13798 H2 TIP3W4539 47.995 15.153 57.359 0.00 0.00 WT1 +ATOM 13799 OH2 TIP3W4540 17.215 65.637 0.296 0.00 0.00 WT1 +ATOM 13800 H1 TIP3W4540 16.928 64.738 0.458 0.00 0.00 WT1 +ATOM 13801 H2 TIP3W4540 17.802 65.837 1.025 0.00 0.00 WT1 +ATOM 13802 OH2 TIP3W4541 6.457 13.054 68.014 0.00 0.00 WT1 +ATOM 13803 H1 TIP3W4541 7.109 12.721 68.631 0.00 0.00 WT1 +ATOM 13804 H2 TIP3W4541 6.954 13.621 67.424 0.00 0.00 WT1 +ATOM 13805 OH2 TIP3W4542 25.894 41.791 7.232 0.00 0.00 WT1 +ATOM 13806 H1 TIP3W4542 26.664 42.221 6.860 0.00 0.00 WT1 +ATOM 13807 H2 TIP3W4542 25.838 42.132 8.125 0.00 0.00 WT1 +ATOM 13808 OH2 TIP3W4543 26.827 19.756 21.863 0.00 0.00 WT1 +ATOM 13809 H1 TIP3W4543 26.524 19.178 22.562 0.00 0.00 WT1 +ATOM 13810 H2 TIP3W4543 27.533 19.269 21.437 0.00 0.00 WT1 +ATOM 13811 OH2 TIP3W4544 60.434 32.741 25.031 0.00 0.00 WT1 +ATOM 13812 H1 TIP3W4544 61.201 32.784 25.602 0.00 0.00 WT1 +ATOM 13813 H2 TIP3W4544 60.219 31.810 24.987 0.00 0.00 WT1 +ATOM 13814 OH2 TIP3W4546 33.748 43.425 15.349 0.00 0.00 WT1 +ATOM 13815 H1 TIP3W4546 32.853 43.344 15.677 0.00 0.00 WT1 +ATOM 13816 H2 TIP3W4546 34.185 43.993 15.984 0.00 0.00 WT1 +ATOM 13817 OH2 TIP3W4547 15.963 57.506 35.281 0.00 0.00 WT1 +ATOM 13818 H1 TIP3W4547 15.860 57.806 34.378 0.00 0.00 WT1 +ATOM 13819 H2 TIP3W4547 16.250 58.283 35.761 0.00 0.00 WT1 +ATOM 13820 OH2 TIP3W4548 22.459 23.493 25.587 0.00 0.00 WT1 +ATOM 13821 H1 TIP3W4548 22.171 22.963 26.330 0.00 0.00 WT1 +ATOM 13822 H2 TIP3W4548 22.569 24.373 25.949 0.00 0.00 WT1 +ATOM 13823 OH2 TIP3W4549 14.006 5.934 4.280 0.00 0.00 WT1 +ATOM 13824 H1 TIP3W4549 14.234 6.761 3.853 0.00 0.00 WT1 +ATOM 13825 H2 TIP3W4549 14.595 5.291 3.885 0.00 0.00 WT1 +ATOM 13826 OH2 TIP3W4550 18.783 56.274 23.271 0.00 0.00 WT1 +ATOM 13827 H1 TIP3W4550 18.860 55.622 23.967 0.00 0.00 WT1 +ATOM 13828 H2 TIP3W4550 19.323 57.006 23.567 0.00 0.00 WT1 +ATOM 13829 OH2 TIP3W4552 59.242 64.112 27.066 0.00 0.00 WT1 +ATOM 13830 H1 TIP3W4552 58.767 63.562 27.689 0.00 0.00 WT1 +ATOM 13831 H2 TIP3W4552 58.768 64.944 27.070 0.00 0.00 WT1 +ATOM 13832 OH2 TIP3W4553 29.187 12.948 58.081 0.00 0.00 WT1 +ATOM 13833 H1 TIP3W4553 29.904 12.315 58.086 0.00 0.00 WT1 +ATOM 13834 H2 TIP3W4553 29.083 13.186 57.159 0.00 0.00 WT1 +ATOM 13835 OH2 TIP3W4554 14.388 30.033 15.574 0.00 0.00 WT1 +ATOM 13836 H1 TIP3W4554 13.729 30.341 16.197 0.00 0.00 WT1 +ATOM 13837 H2 TIP3W4554 15.216 30.104 16.048 0.00 0.00 WT1 +ATOM 13838 OH2 TIP3W4555 40.502 17.189 20.942 0.00 0.00 WT1 +ATOM 13839 H1 TIP3W4555 41.215 17.422 21.537 0.00 0.00 WT1 +ATOM 13840 H2 TIP3W4555 39.764 16.988 21.518 0.00 0.00 WT1 +ATOM 13841 OH2 TIP3W4556 54.746 64.291 22.418 0.00 0.00 WT1 +ATOM 13842 H1 TIP3W4556 55.056 64.116 21.530 0.00 0.00 WT1 +ATOM 13843 H2 TIP3W4556 55.518 64.613 22.883 0.00 0.00 WT1 +ATOM 13844 OH2 TIP3W4557 56.935 57.518 38.112 0.00 0.00 WT1 +ATOM 13845 H1 TIP3W4557 56.004 57.317 38.021 0.00 0.00 WT1 +ATOM 13846 H2 TIP3W4557 57.200 57.825 37.245 0.00 0.00 WT1 +ATOM 13847 OH2 TIP3W4558 60.725 59.024 16.731 0.00 0.00 WT1 +ATOM 13848 H1 TIP3W4558 60.914 59.356 15.854 0.00 0.00 WT1 +ATOM 13849 H2 TIP3W4558 60.099 58.313 16.590 0.00 0.00 WT1 +ATOM 13850 OH2 TIP3W4559 17.305 60.165 52.924 0.00 0.00 WT1 +ATOM 13851 H1 TIP3W4559 17.715 60.823 53.485 0.00 0.00 WT1 +ATOM 13852 H2 TIP3W4559 16.582 59.820 53.449 0.00 0.00 WT1 +ATOM 13853 OH2 TIP3W4560 11.598 2.651 17.077 0.00 0.00 WT1 +ATOM 13854 H1 TIP3W4560 11.157 2.111 17.733 0.00 0.00 WT1 +ATOM 13855 H2 TIP3W4560 12.530 2.496 17.226 0.00 0.00 WT1 +ATOM 13856 OH2 TIP3W4561 70.130 44.964 49.055 0.00 0.00 WT1 +ATOM 13857 H1 TIP3W4561 69.729 44.893 49.921 0.00 0.00 WT1 +ATOM 13858 H2 TIP3W4561 70.817 44.298 49.054 0.00 0.00 WT1 +ATOM 13859 OH2 TIP3W4562 15.175 16.176 23.908 0.00 0.00 WT1 +ATOM 13860 H1 TIP3W4562 15.993 15.864 24.294 0.00 0.00 WT1 +ATOM 13861 H2 TIP3W4562 15.449 16.706 23.160 0.00 0.00 WT1 +ATOM 13862 OH2 TIP3W4563 33.331 34.914 10.435 0.00 0.00 WT1 +ATOM 13863 H1 TIP3W4563 33.157 34.605 9.545 0.00 0.00 WT1 +ATOM 13864 H2 TIP3W4563 33.584 34.127 10.917 0.00 0.00 WT1 +ATOM 13865 OH2 TIP3W4564 68.394 63.537 32.116 0.00 0.00 WT1 +ATOM 13866 H1 TIP3W4564 68.340 62.680 32.540 0.00 0.00 WT1 +ATOM 13867 H2 TIP3W4564 67.541 63.652 31.698 0.00 0.00 WT1 +ATOM 13868 OH2 TIP3W4565 49.126 15.665 21.808 0.00 0.00 WT1 +ATOM 13869 H1 TIP3W4565 49.583 14.844 21.991 0.00 0.00 WT1 +ATOM 13870 H2 TIP3W4565 48.637 15.494 21.003 0.00 0.00 WT1 +ATOM 13871 OH2 TIP3W4567 46.198 19.137 38.197 0.00 0.00 WT1 +ATOM 13872 H1 TIP3W4567 45.735 18.436 38.655 0.00 0.00 WT1 +ATOM 13873 H2 TIP3W4567 45.587 19.427 37.520 0.00 0.00 WT1 +ATOM 13874 OH2 TIP3W4568 12.814 54.336 15.769 0.00 0.00 WT1 +ATOM 13875 H1 TIP3W4568 12.585 55.264 15.718 0.00 0.00 WT1 +ATOM 13876 H2 TIP3W4568 11.974 53.887 15.862 0.00 0.00 WT1 +ATOM 13877 OH2 TIP3W4569 36.536 25.052 39.378 0.00 0.00 WT1 +ATOM 13878 H1 TIP3W4569 36.203 24.357 38.810 0.00 0.00 WT1 +ATOM 13879 H2 TIP3W4569 35.908 25.093 40.100 0.00 0.00 WT1 +ATOM 13880 OH2 TIP3W4570 42.278 22.208 68.980 0.00 0.00 WT1 +ATOM 13881 H1 TIP3W4570 41.814 22.320 69.810 0.00 0.00 WT1 +ATOM 13882 H2 TIP3W4570 42.261 23.076 68.577 0.00 0.00 WT1 +ATOM 13883 OH2 TIP3W4571 8.294 29.249 41.851 0.00 0.00 WT1 +ATOM 13884 H1 TIP3W4571 7.762 28.517 42.165 0.00 0.00 WT1 +ATOM 13885 H2 TIP3W4571 7.661 29.941 41.659 0.00 0.00 WT1 +ATOM 13886 OH2 TIP3W4572 60.514 11.789 5.699 0.00 0.00 WT1 +ATOM 13887 H1 TIP3W4572 60.677 12.532 5.118 0.00 0.00 WT1 +ATOM 13888 H2 TIP3W4572 61.189 11.860 6.375 0.00 0.00 WT1 +ATOM 13889 OH2 TIP3W4574 10.900 22.293 64.547 0.00 0.00 WT1 +ATOM 13890 H1 TIP3W4574 10.819 22.841 65.327 0.00 0.00 WT1 +ATOM 13891 H2 TIP3W4574 10.445 21.482 64.775 0.00 0.00 WT1 +ATOM 13892 OH2 TIP3W4575 6.288 54.041 6.021 0.00 0.00 WT1 +ATOM 13893 H1 TIP3W4575 5.952 54.335 6.868 0.00 0.00 WT1 +ATOM 13894 H2 TIP3W4575 5.506 53.824 5.515 0.00 0.00 WT1 +ATOM 13895 OH2 TIP3W4576 70.586 41.814 33.637 0.00 0.00 WT1 +ATOM 13896 H1 TIP3W4576 70.046 41.855 32.848 0.00 0.00 WT1 +ATOM 13897 H2 TIP3W4576 69.965 41.917 34.359 0.00 0.00 WT1 +ATOM 13898 OH2 TIP3W4577 62.676 36.008 64.113 0.00 0.00 WT1 +ATOM 13899 H1 TIP3W4577 61.895 36.232 63.607 0.00 0.00 WT1 +ATOM 13900 H2 TIP3W4577 62.935 35.147 63.786 0.00 0.00 WT1 +ATOM 13901 OH2 TIP3W4578 61.645 20.744 9.512 0.00 0.00 WT1 +ATOM 13902 H1 TIP3W4578 60.703 20.644 9.652 0.00 0.00 WT1 +ATOM 13903 H2 TIP3W4578 61.714 21.300 8.736 0.00 0.00 WT1 +ATOM 13904 OH2 TIP3W4579 52.288 69.033 68.660 0.00 0.00 WT1 +ATOM 13905 H1 TIP3W4579 52.156 68.825 69.585 0.00 0.00 WT1 +ATOM 13906 H2 TIP3W4579 51.514 68.679 68.221 0.00 0.00 WT1 +ATOM 13907 OH2 TIP3W4580 4.764 37.463 68.725 0.00 0.00 WT1 +ATOM 13908 H1 TIP3W4580 4.066 38.099 68.572 0.00 0.00 WT1 +ATOM 13909 H2 TIP3W4580 4.429 36.903 69.426 0.00 0.00 WT1 +ATOM 13910 OH2 TIP3W4581 68.064 45.051 2.940 0.00 0.00 WT1 +ATOM 13911 H1 TIP3W4581 67.797 45.474 2.123 0.00 0.00 WT1 +ATOM 13912 H2 TIP3W4581 67.527 45.469 3.613 0.00 0.00 WT1 +ATOM 13913 OH2 TIP3W4582 58.893 46.709 65.215 0.00 0.00 WT1 +ATOM 13914 H1 TIP3W4582 59.762 47.014 64.955 0.00 0.00 WT1 +ATOM 13915 H2 TIP3W4582 58.297 47.391 64.907 0.00 0.00 WT1 +ATOM 13916 OH2 TIP3W4583 38.622 56.339 35.547 0.00 0.00 WT1 +ATOM 13917 H1 TIP3W4583 38.259 56.224 34.669 0.00 0.00 WT1 +ATOM 13918 H2 TIP3W4583 37.950 55.990 36.132 0.00 0.00 WT1 +ATOM 13919 OH2 TIP3W4585 47.886 17.830 23.717 0.00 0.00 WT1 +ATOM 13920 H1 TIP3W4585 48.644 17.289 23.939 0.00 0.00 WT1 +ATOM 13921 H2 TIP3W4585 47.499 18.059 24.562 0.00 0.00 WT1 +ATOM 13922 OH2 TIP3W4586 64.582 1.679 33.282 0.00 0.00 WT1 +ATOM 13923 H1 TIP3W4586 64.720 2.288 34.007 0.00 0.00 WT1 +ATOM 13924 H2 TIP3W4586 64.449 0.830 33.704 0.00 0.00 WT1 +ATOM 13925 OH2 TIP3W4588 7.721 48.881 43.372 0.00 0.00 WT1 +ATOM 13926 H1 TIP3W4588 7.792 48.630 42.451 0.00 0.00 WT1 +ATOM 13927 H2 TIP3W4588 6.788 48.802 43.571 0.00 0.00 WT1 +ATOM 13928 OH2 TIP3W4589 28.016 11.381 69.348 0.00 0.00 WT1 +ATOM 13929 H1 TIP3W4589 27.456 11.440 68.574 0.00 0.00 WT1 +ATOM 13930 H2 TIP3W4589 27.468 10.956 70.008 0.00 0.00 WT1 +ATOM 13931 OH2 TIP3W4592 41.929 49.126 26.877 0.00 0.00 WT1 +ATOM 13932 H1 TIP3W4592 42.617 48.622 26.440 0.00 0.00 WT1 +ATOM 13933 H2 TIP3W4592 41.981 49.995 26.480 0.00 0.00 WT1 +ATOM 13934 OH2 TIP3W4593 62.619 18.654 54.146 0.00 0.00 WT1 +ATOM 13935 H1 TIP3W4593 62.285 18.612 53.250 0.00 0.00 WT1 +ATOM 13936 H2 TIP3W4593 61.835 18.627 54.695 0.00 0.00 WT1 +ATOM 13937 OH2 TIP3W4594 6.351 23.589 27.468 0.00 0.00 WT1 +ATOM 13938 H1 TIP3W4594 5.713 23.934 28.094 0.00 0.00 WT1 +ATOM 13939 H2 TIP3W4594 5.827 23.083 26.847 0.00 0.00 WT1 +ATOM 13940 OH2 TIP3W4595 68.746 6.591 11.007 0.00 0.00 WT1 +ATOM 13941 H1 TIP3W4595 68.920 6.020 11.756 0.00 0.00 WT1 +ATOM 13942 H2 TIP3W4595 68.384 6.008 10.340 0.00 0.00 WT1 +ATOM 13943 OH2 TIP3W4596 9.668 13.802 55.596 0.00 0.00 WT1 +ATOM 13944 H1 TIP3W4596 10.380 13.518 55.022 0.00 0.00 WT1 +ATOM 13945 H2 TIP3W4596 8.888 13.380 55.237 0.00 0.00 WT1 +ATOM 13946 OH2 TIP3W4597 65.319 21.224 0.644 0.00 0.00 WT1 +ATOM 13947 H1 TIP3W4597 66.122 20.713 0.754 0.00 0.00 WT1 +ATOM 13948 H2 TIP3W4597 64.656 20.735 1.132 0.00 0.00 WT1 +ATOM 13949 OH2 TIP3W4598 20.162 26.529 36.333 0.00 0.00 WT1 +ATOM 13950 H1 TIP3W4598 20.198 25.650 35.956 0.00 0.00 WT1 +ATOM 13951 H2 TIP3W4598 20.472 27.104 35.633 0.00 0.00 WT1 +ATOM 13952 OH2 TIP3W4599 25.236 51.992 32.146 0.00 0.00 WT1 +ATOM 13953 H1 TIP3W4599 25.079 51.134 31.752 0.00 0.00 WT1 +ATOM 13954 H2 TIP3W4599 26.161 52.168 31.977 0.00 0.00 WT1 +ATOM 13955 OH2 TIP3W4600 17.670 69.823 58.616 0.00 0.00 WT1 +ATOM 13956 H1 TIP3W4600 17.748 70.770 58.496 0.00 0.00 WT1 +ATOM 13957 H2 TIP3W4600 17.994 69.667 59.503 0.00 0.00 WT1 +ATOM 13958 OH2 TIP3W4601 58.037 48.759 68.883 0.00 0.00 WT1 +ATOM 13959 H1 TIP3W4601 57.742 47.849 68.915 0.00 0.00 WT1 +ATOM 13960 H2 TIP3W4601 58.320 48.888 67.977 0.00 0.00 WT1 +ATOM 13961 OH2 TIP3W4602 45.880 11.093 0.431 0.00 0.00 WT1 +ATOM 13962 H1 TIP3W4602 45.330 11.785 0.798 0.00 0.00 WT1 +ATOM 13963 H2 TIP3W4602 46.643 11.060 1.008 0.00 0.00 WT1 +ATOM 13964 OH2 TIP3W4603 41.059 21.243 7.684 0.00 0.00 WT1 +ATOM 13965 H1 TIP3W4603 40.279 20.952 8.158 0.00 0.00 WT1 +ATOM 13966 H2 TIP3W4603 41.421 21.944 8.226 0.00 0.00 WT1 +ATOM 13967 OH2 TIP3W4605 2.759 6.603 13.987 0.00 0.00 WT1 +ATOM 13968 H1 TIP3W4605 1.893 6.225 14.137 0.00 0.00 WT1 +ATOM 13969 H2 TIP3W4605 2.636 7.544 14.115 0.00 0.00 WT1 +ATOM 13970 OH2 TIP3W4606 70.132 27.165 5.159 0.00 0.00 WT1 +ATOM 13971 H1 TIP3W4606 69.850 26.883 4.288 0.00 0.00 WT1 +ATOM 13972 H2 TIP3W4606 69.320 27.258 5.656 0.00 0.00 WT1 +ATOM 13973 OH2 TIP3W4607 17.830 13.460 52.979 0.00 0.00 WT1 +ATOM 13974 H1 TIP3W4607 17.396 14.242 53.320 0.00 0.00 WT1 +ATOM 13975 H2 TIP3W4607 17.742 12.812 53.678 0.00 0.00 WT1 +ATOM 13976 OH2 TIP3W4608 66.568 63.208 8.742 0.00 0.00 WT1 +ATOM 13977 H1 TIP3W4608 65.626 63.359 8.817 0.00 0.00 WT1 +ATOM 13978 H2 TIP3W4608 66.848 63.787 8.033 0.00 0.00 WT1 +ATOM 13979 OH2 TIP3W4609 26.998 8.080 31.975 0.00 0.00 WT1 +ATOM 13980 H1 TIP3W4609 27.429 8.309 31.151 0.00 0.00 WT1 +ATOM 13981 H2 TIP3W4609 26.814 7.144 31.898 0.00 0.00 WT1 +ATOM 13982 OH2 TIP3W4610 16.598 41.661 13.518 0.00 0.00 WT1 +ATOM 13983 H1 TIP3W4610 16.464 40.842 13.994 0.00 0.00 WT1 +ATOM 13984 H2 TIP3W4610 15.950 42.262 13.886 0.00 0.00 WT1 +ATOM 13985 OH2 TIP3W4612 44.408 51.828 26.476 0.00 0.00 WT1 +ATOM 13986 H1 TIP3W4612 43.513 51.502 26.382 0.00 0.00 WT1 +ATOM 13987 H2 TIP3W4612 44.612 52.216 25.625 0.00 0.00 WT1 +ATOM 13988 OH2 TIP3W4613 24.931 21.490 61.369 0.00 0.00 WT1 +ATOM 13989 H1 TIP3W4613 24.815 20.680 61.865 0.00 0.00 WT1 +ATOM 13990 H2 TIP3W4613 25.276 22.114 62.008 0.00 0.00 WT1 +ATOM 13991 OH2 TIP3W4615 70.912 69.349 40.865 0.00 0.00 WT1 +ATOM 13992 H1 TIP3W4615 70.048 69.479 40.473 0.00 0.00 WT1 +ATOM 13993 H2 TIP3W4615 70.735 68.912 41.698 0.00 0.00 WT1 +ATOM 13994 OH2 TIP3W4616 33.559 36.990 48.381 0.00 0.00 WT1 +ATOM 13995 H1 TIP3W4616 33.786 36.728 49.273 0.00 0.00 WT1 +ATOM 13996 H2 TIP3W4616 34.056 37.794 48.232 0.00 0.00 WT1 +ATOM 13997 OH2 TIP3W4617 3.523 18.164 23.108 0.00 0.00 WT1 +ATOM 13998 H1 TIP3W4617 3.536 19.097 22.894 0.00 0.00 WT1 +ATOM 13999 H2 TIP3W4617 4.121 18.079 23.850 0.00 0.00 WT1 +ATOM 14000 OH2 TIP3W4618 67.496 43.852 24.230 0.00 0.00 WT1 +ATOM 14001 H1 TIP3W4618 66.611 43.802 24.591 0.00 0.00 WT1 +ATOM 14002 H2 TIP3W4618 67.468 44.598 23.630 0.00 0.00 WT1 +ATOM 14003 OH2 TIP3W4619 48.345 14.395 66.977 0.00 0.00 WT1 +ATOM 14004 H1 TIP3W4619 48.252 14.863 67.806 0.00 0.00 WT1 +ATOM 14005 H2 TIP3W4619 47.728 13.665 67.043 0.00 0.00 WT1 +ATOM 14006 OH2 TIP3W4621 62.350 10.194 58.362 0.00 0.00 WT1 +ATOM 14007 H1 TIP3W4621 62.140 9.940 59.261 0.00 0.00 WT1 +ATOM 14008 H2 TIP3W4621 62.747 11.061 58.445 0.00 0.00 WT1 +ATOM 14009 OH2 TIP3W4622 39.157 19.765 11.974 0.00 0.00 WT1 +ATOM 14010 H1 TIP3W4622 39.603 19.005 12.348 0.00 0.00 WT1 +ATOM 14011 H2 TIP3W4622 39.275 20.456 12.625 0.00 0.00 WT1 +ATOM 14012 OH2 TIP3W4623 2.920 54.106 17.268 0.00 0.00 WT1 +ATOM 14013 H1 TIP3W4623 2.411 54.725 17.792 0.00 0.00 WT1 +ATOM 14014 H2 TIP3W4623 2.424 54.014 16.455 0.00 0.00 WT1 +ATOM 14015 OH2 TIP3W4624 46.751 14.645 6.337 0.00 0.00 WT1 +ATOM 14016 H1 TIP3W4624 46.794 14.273 7.218 0.00 0.00 WT1 +ATOM 14017 H2 TIP3W4624 47.324 14.086 5.812 0.00 0.00 WT1 +ATOM 14018 OH2 TIP3W4625 29.988 20.352 63.630 0.00 0.00 WT1 +ATOM 14019 H1 TIP3W4625 30.191 19.504 64.024 0.00 0.00 WT1 +ATOM 14020 H2 TIP3W4625 29.749 20.146 62.726 0.00 0.00 WT1 +ATOM 14021 OH2 TIP3W4626 44.775 21.886 15.714 0.00 0.00 WT1 +ATOM 14022 H1 TIP3W4626 44.787 22.706 15.220 0.00 0.00 WT1 +ATOM 14023 H2 TIP3W4626 44.622 22.153 16.620 0.00 0.00 WT1 +ATOM 14024 OH2 TIP3W4627 18.974 18.691 32.417 0.00 0.00 WT1 +ATOM 14025 H1 TIP3W4627 18.979 19.146 33.259 0.00 0.00 WT1 +ATOM 14026 H2 TIP3W4627 19.655 19.126 31.905 0.00 0.00 WT1 +ATOM 14027 OH2 TIP3W4628 10.620 48.520 23.939 0.00 0.00 WT1 +ATOM 14028 H1 TIP3W4628 10.819 47.986 24.708 0.00 0.00 WT1 +ATOM 14029 H2 TIP3W4628 11.292 49.201 23.939 0.00 0.00 WT1 +ATOM 14030 OH2 TIP3W4629 69.462 29.051 16.003 0.00 0.00 WT1 +ATOM 14031 H1 TIP3W4629 69.530 29.983 16.211 0.00 0.00 WT1 +ATOM 14032 H2 TIP3W4629 68.735 28.738 16.542 0.00 0.00 WT1 +ATOM 14033 OH2 TIP3W4631 42.870 10.715 17.881 0.00 0.00 WT1 +ATOM 14034 H1 TIP3W4631 43.394 9.994 17.533 0.00 0.00 WT1 +ATOM 14035 H2 TIP3W4631 42.148 10.810 17.259 0.00 0.00 WT1 +ATOM 14036 OH2 TIP3W4635 60.413 6.388 59.178 0.00 0.00 WT1 +ATOM 14037 H1 TIP3W4635 60.224 5.527 58.804 0.00 0.00 WT1 +ATOM 14038 H2 TIP3W4635 61.361 6.388 59.313 0.00 0.00 WT1 +ATOM 14039 OH2 TIP3W4636 62.214 52.324 1.535 0.00 0.00 WT1 +ATOM 14040 H1 TIP3W4636 62.795 52.745 2.168 0.00 0.00 WT1 +ATOM 14041 H2 TIP3W4636 62.090 52.981 0.850 0.00 0.00 WT1 +ATOM 14042 OH2 TIP3W4638 22.803 26.496 19.888 0.00 0.00 WT1 +ATOM 14043 H1 TIP3W4638 23.472 26.402 20.566 0.00 0.00 WT1 +ATOM 14044 H2 TIP3W4638 23.291 26.734 19.100 0.00 0.00 WT1 +ATOM 14045 OH2 TIP3W4640 48.096 40.685 14.177 0.00 0.00 WT1 +ATOM 14046 H1 TIP3W4640 48.478 40.188 13.454 0.00 0.00 WT1 +ATOM 14047 H2 TIP3W4640 47.300 40.204 14.404 0.00 0.00 WT1 +ATOM 14048 OH2 TIP3W4641 39.894 18.571 24.928 0.00 0.00 WT1 +ATOM 14049 H1 TIP3W4641 39.695 18.070 25.719 0.00 0.00 WT1 +ATOM 14050 H2 TIP3W4641 40.263 19.393 25.251 0.00 0.00 WT1 +ATOM 14051 OH2 TIP3W4642 9.137 6.849 33.030 0.00 0.00 WT1 +ATOM 14052 H1 TIP3W4642 8.588 6.341 32.433 0.00 0.00 WT1 +ATOM 14053 H2 TIP3W4642 8.780 7.737 32.988 0.00 0.00 WT1 +ATOM 14054 OH2 TIP3W4643 4.896 13.763 22.830 0.00 0.00 WT1 +ATOM 14055 H1 TIP3W4643 4.171 13.921 23.435 0.00 0.00 WT1 +ATOM 14056 H2 TIP3W4643 4.829 14.468 22.186 0.00 0.00 WT1 +ATOM 14057 OH2 TIP3W4644 39.110 57.920 12.078 0.00 0.00 WT1 +ATOM 14058 H1 TIP3W4644 38.445 57.556 12.663 0.00 0.00 WT1 +ATOM 14059 H2 TIP3W4644 39.668 58.449 12.649 0.00 0.00 WT1 +ATOM 14060 OH2 TIP3W4645 7.752 23.876 68.067 0.00 0.00 WT1 +ATOM 14061 H1 TIP3W4645 7.647 24.221 67.180 0.00 0.00 WT1 +ATOM 14062 H2 TIP3W4645 8.190 23.033 67.946 0.00 0.00 WT1 +ATOM 14063 OH2 TIP3W4646 54.877 1.818 56.142 0.00 0.00 WT1 +ATOM 14064 H1 TIP3W4646 55.429 2.545 56.429 0.00 0.00 WT1 +ATOM 14065 H2 TIP3W4646 55.471 1.068 56.099 0.00 0.00 WT1 +ATOM 14066 OH2 TIP3W4647 65.594 15.747 66.449 0.00 0.00 WT1 +ATOM 14067 H1 TIP3W4647 65.817 16.523 66.963 0.00 0.00 WT1 +ATOM 14068 H2 TIP3W4647 66.394 15.543 65.964 0.00 0.00 WT1 +ATOM 14069 OH2 TIP3W4648 15.036 53.413 3.018 0.00 0.00 WT1 +ATOM 14070 H1 TIP3W4648 15.147 52.545 2.632 0.00 0.00 WT1 +ATOM 14071 H2 TIP3W4648 14.202 53.364 3.484 0.00 0.00 WT1 +ATOM 14072 OH2 TIP3W4649 35.102 30.680 15.797 0.00 0.00 WT1 +ATOM 14073 H1 TIP3W4649 34.987 30.264 16.652 0.00 0.00 WT1 +ATOM 14074 H2 TIP3W4649 34.665 31.527 15.881 0.00 0.00 WT1 +ATOM 14075 OH2 TIP3W4650 51.845 59.266 8.113 0.00 0.00 WT1 +ATOM 14076 H1 TIP3W4650 52.146 58.505 7.616 0.00 0.00 WT1 +ATOM 14077 H2 TIP3W4650 51.901 58.991 9.028 0.00 0.00 WT1 +ATOM 14078 OH2 TIP3W4654 33.257 29.096 59.612 0.00 0.00 WT1 +ATOM 14079 H1 TIP3W4654 33.780 28.935 58.827 0.00 0.00 WT1 +ATOM 14080 H2 TIP3W4654 32.354 28.938 59.336 0.00 0.00 WT1 +ATOM 14081 OH2 TIP3W4656 68.152 41.524 55.436 0.00 0.00 WT1 +ATOM 14082 H1 TIP3W4656 68.293 42.467 55.521 0.00 0.00 WT1 +ATOM 14083 H2 TIP3W4656 67.761 41.417 54.569 0.00 0.00 WT1 +ATOM 14084 OH2 TIP3W4657 4.201 33.330 53.147 0.00 0.00 WT1 +ATOM 14085 H1 TIP3W4657 4.841 33.584 52.483 0.00 0.00 WT1 +ATOM 14086 H2 TIP3W4657 4.479 33.792 53.938 0.00 0.00 WT1 +ATOM 14087 OH2 TIP3W4658 33.569 27.593 50.947 0.00 0.00 WT1 +ATOM 14088 H1 TIP3W4658 33.390 28.533 50.943 0.00 0.00 WT1 +ATOM 14089 H2 TIP3W4658 33.667 27.371 51.873 0.00 0.00 WT1 +ATOM 14090 OH2 TIP3W4659 56.123 13.200 50.220 0.00 0.00 WT1 +ATOM 14091 H1 TIP3W4659 55.303 13.028 50.684 0.00 0.00 WT1 +ATOM 14092 H2 TIP3W4659 55.858 13.346 49.312 0.00 0.00 WT1 +ATOM 14093 OH2 TIP3W4660 27.915 2.810 56.530 0.00 0.00 WT1 +ATOM 14094 H1 TIP3W4660 27.463 3.639 56.374 0.00 0.00 WT1 +ATOM 14095 H2 TIP3W4660 28.294 2.579 55.682 0.00 0.00 WT1 +ATOM 14096 OH2 TIP3W4661 40.605 49.929 61.716 0.00 0.00 WT1 +ATOM 14097 H1 TIP3W4661 41.537 49.998 61.922 0.00 0.00 WT1 +ATOM 14098 H2 TIP3W4661 40.251 50.797 61.909 0.00 0.00 WT1 +ATOM 14099 OH2 TIP3W4662 23.661 9.671 44.294 0.00 0.00 WT1 +ATOM 14100 H1 TIP3W4662 23.944 9.269 45.115 0.00 0.00 WT1 +ATOM 14101 H2 TIP3W4662 23.112 9.006 43.878 0.00 0.00 WT1 +ATOM 14102 OH2 TIP3W4663 22.133 52.274 43.172 0.00 0.00 WT1 +ATOM 14103 H1 TIP3W4663 21.908 52.928 42.510 0.00 0.00 WT1 +ATOM 14104 H2 TIP3W4663 22.176 52.767 43.991 0.00 0.00 WT1 +ATOM 14105 OH2 TIP3W4664 45.310 63.585 38.045 0.00 0.00 WT1 +ATOM 14106 H1 TIP3W4664 45.662 62.827 37.578 0.00 0.00 WT1 +ATOM 14107 H2 TIP3W4664 44.520 63.820 37.560 0.00 0.00 WT1 +ATOM 14108 OH2 TIP3W4665 44.499 40.867 58.601 0.00 0.00 WT1 +ATOM 14109 H1 TIP3W4665 45.200 40.229 58.728 0.00 0.00 WT1 +ATOM 14110 H2 TIP3W4665 44.593 41.149 57.691 0.00 0.00 WT1 +ATOM 14111 OH2 TIP3W4666 49.915 25.069 26.780 0.00 0.00 WT1 +ATOM 14112 H1 TIP3W4666 48.960 25.064 26.848 0.00 0.00 WT1 +ATOM 14113 H2 TIP3W4666 50.218 24.765 27.635 0.00 0.00 WT1 +ATOM 14114 OH2 TIP3W4667 15.558 37.445 64.014 0.00 0.00 WT1 +ATOM 14115 H1 TIP3W4667 15.160 36.805 63.425 0.00 0.00 WT1 +ATOM 14116 H2 TIP3W4667 15.514 38.273 63.534 0.00 0.00 WT1 +ATOM 14117 OH2 TIP3W4668 27.117 25.180 54.403 0.00 0.00 WT1 +ATOM 14118 H1 TIP3W4668 27.095 24.659 55.206 0.00 0.00 WT1 +ATOM 14119 H2 TIP3W4668 26.763 24.598 53.730 0.00 0.00 WT1 +ATOM 14120 OH2 TIP3W4669 45.371 48.290 18.935 0.00 0.00 WT1 +ATOM 14121 H1 TIP3W4669 45.317 48.936 18.230 0.00 0.00 WT1 +ATOM 14122 H2 TIP3W4669 46.120 47.742 18.701 0.00 0.00 WT1 +ATOM 14123 OH2 TIP3W4673 36.532 0.705 63.686 0.00 0.00 WT1 +ATOM 14124 H1 TIP3W4673 35.869 1.393 63.628 0.00 0.00 WT1 +ATOM 14125 H2 TIP3W4673 37.148 0.905 62.981 0.00 0.00 WT1 +ATOM 14126 OH2 TIP3W4678 17.318 48.514 8.502 0.00 0.00 WT1 +ATOM 14127 H1 TIP3W4678 16.471 48.958 8.542 0.00 0.00 WT1 +ATOM 14128 H2 TIP3W4678 17.595 48.442 9.415 0.00 0.00 WT1 +ATOM 14129 OH2 TIP3W4679 21.697 64.251 48.040 0.00 0.00 WT1 +ATOM 14130 H1 TIP3W4679 22.089 64.302 47.168 0.00 0.00 WT1 +ATOM 14131 H2 TIP3W4679 20.931 64.823 47.993 0.00 0.00 WT1 +ATOM 14132 OH2 TIP3W4680 9.572 25.334 69.709 0.00 0.00 WT1 +ATOM 14133 H1 TIP3W4680 9.056 24.717 69.192 0.00 0.00 WT1 +ATOM 14134 H2 TIP3W4680 8.922 25.855 70.181 0.00 0.00 WT1 +ATOM 14135 OH2 TIP3W4681 64.385 8.161 48.815 0.00 0.00 WT1 +ATOM 14136 H1 TIP3W4681 63.857 8.950 48.932 0.00 0.00 WT1 +ATOM 14137 H2 TIP3W4681 65.204 8.350 49.272 0.00 0.00 WT1 +ATOM 14138 OH2 TIP3W4682 31.478 2.280 12.211 0.00 0.00 WT1 +ATOM 14139 H1 TIP3W4682 32.092 2.117 12.928 0.00 0.00 WT1 +ATOM 14140 H2 TIP3W4682 31.589 3.208 12.006 0.00 0.00 WT1 +ATOM 14141 OH2 TIP3W4683 44.019 66.992 15.820 0.00 0.00 WT1 +ATOM 14142 H1 TIP3W4683 43.422 66.976 16.568 0.00 0.00 WT1 +ATOM 14143 H2 TIP3W4683 43.966 66.110 15.451 0.00 0.00 WT1 +ATOM 14144 OH2 TIP3W4684 17.007 54.282 0.284 0.00 0.00 WT1 +ATOM 14145 H1 TIP3W4684 17.105 54.888 1.018 0.00 0.00 WT1 +ATOM 14146 H2 TIP3W4684 17.888 53.940 0.135 0.00 0.00 WT1 +ATOM 14147 OH2 TIP3W4685 35.031 26.723 56.156 0.00 0.00 WT1 +ATOM 14148 H1 TIP3W4685 35.174 27.647 56.361 0.00 0.00 WT1 +ATOM 14149 H2 TIP3W4685 35.731 26.263 56.619 0.00 0.00 WT1 +ATOM 14150 OH2 TIP3W4686 67.888 17.498 59.296 0.00 0.00 WT1 +ATOM 14151 H1 TIP3W4686 68.702 17.881 58.971 0.00 0.00 WT1 +ATOM 14152 H2 TIP3W4686 67.346 17.386 58.515 0.00 0.00 WT1 +ATOM 14153 OH2 TIP3W4687 52.973 62.096 17.452 0.00 0.00 WT1 +ATOM 14154 H1 TIP3W4687 52.632 62.640 16.743 0.00 0.00 WT1 +ATOM 14155 H2 TIP3W4687 53.384 61.353 17.009 0.00 0.00 WT1 +ATOM 14156 OH2 TIP3W4688 6.094 19.656 60.358 0.00 0.00 WT1 +ATOM 14157 H1 TIP3W4688 6.483 20.446 59.983 0.00 0.00 WT1 +ATOM 14158 H2 TIP3W4688 6.487 18.937 59.863 0.00 0.00 WT1 +ATOM 14159 OH2 TIP3W4690 44.150 46.436 45.925 0.00 0.00 WT1 +ATOM 14160 H1 TIP3W4690 43.321 46.904 45.829 0.00 0.00 WT1 +ATOM 14161 H2 TIP3W4690 44.235 46.289 46.868 0.00 0.00 WT1 +ATOM 14162 OH2 TIP3W4694 2.210 57.820 70.188 0.00 0.00 WT1 +ATOM 14163 H1 TIP3W4694 1.337 58.182 70.034 0.00 0.00 WT1 +ATOM 14164 H2 TIP3W4694 2.553 57.640 69.313 0.00 0.00 WT1 +ATOM 14165 OH2 TIP3W4695 53.828 39.421 13.785 0.00 0.00 WT1 +ATOM 14166 H1 TIP3W4695 54.485 40.051 14.081 0.00 0.00 WT1 +ATOM 14167 H2 TIP3W4695 53.253 39.926 13.210 0.00 0.00 WT1 +ATOM 14168 OH2 TIP3W4697 3.606 27.421 23.243 0.00 0.00 WT1 +ATOM 14169 H1 TIP3W4697 3.238 26.982 24.009 0.00 0.00 WT1 +ATOM 14170 H2 TIP3W4697 2.974 27.254 22.544 0.00 0.00 WT1 +ATOM 14171 OH2 TIP3W4699 46.788 5.207 70.034 0.00 0.00 WT1 +ATOM 14172 H1 TIP3W4699 46.455 4.407 70.439 0.00 0.00 WT1 +ATOM 14173 H2 TIP3W4699 46.070 5.835 70.118 0.00 0.00 WT1 +ATOM 14174 OH2 TIP3W4701 35.637 16.501 7.449 0.00 0.00 WT1 +ATOM 14175 H1 TIP3W4701 35.947 16.290 6.568 0.00 0.00 WT1 +ATOM 14176 H2 TIP3W4701 35.488 15.651 7.861 0.00 0.00 WT1 +ATOM 14177 OH2 TIP3W4702 31.680 11.790 2.396 0.00 0.00 WT1 +ATOM 14178 H1 TIP3W4702 32.212 12.005 3.162 0.00 0.00 WT1 +ATOM 14179 H2 TIP3W4702 31.986 12.391 1.715 0.00 0.00 WT1 +ATOM 14180 OH2 TIP3W4703 8.425 11.874 69.885 0.00 0.00 WT1 +ATOM 14181 H1 TIP3W4703 7.744 11.376 70.338 0.00 0.00 WT1 +ATOM 14182 H2 TIP3W4703 9.232 11.390 70.060 0.00 0.00 WT1 +ATOM 14183 OH2 TIP3W4704 37.501 29.984 22.732 0.00 0.00 WT1 +ATOM 14184 H1 TIP3W4704 36.914 30.000 21.977 0.00 0.00 WT1 +ATOM 14185 H2 TIP3W4704 38.200 30.597 22.506 0.00 0.00 WT1 +ATOM 14186 OH2 TIP3W4705 23.444 24.753 66.905 0.00 0.00 WT1 +ATOM 14187 H1 TIP3W4705 23.469 25.286 67.700 0.00 0.00 WT1 +ATOM 14188 H2 TIP3W4705 24.119 24.088 67.040 0.00 0.00 WT1 +ATOM 14189 OH2 TIP3W4706 41.565 67.528 46.120 0.00 0.00 WT1 +ATOM 14190 H1 TIP3W4706 41.882 68.311 46.571 0.00 0.00 WT1 +ATOM 14191 H2 TIP3W4706 41.818 67.660 45.206 0.00 0.00 WT1 +ATOM 14192 OH2 TIP3W4707 53.527 66.714 27.849 0.00 0.00 WT1 +ATOM 14193 H1 TIP3W4707 53.084 67.253 28.504 0.00 0.00 WT1 +ATOM 14194 H2 TIP3W4707 54.267 66.327 28.316 0.00 0.00 WT1 +ATOM 14195 OH2 TIP3W4708 17.876 10.840 12.267 0.00 0.00 WT1 +ATOM 14196 H1 TIP3W4708 17.997 10.039 11.757 0.00 0.00 WT1 +ATOM 14197 H2 TIP3W4708 18.684 11.336 12.130 0.00 0.00 WT1 +ATOM 14198 OH2 TIP3W4709 61.974 22.606 2.909 0.00 0.00 WT1 +ATOM 14199 H1 TIP3W4709 61.968 23.558 2.810 0.00 0.00 WT1 +ATOM 14200 H2 TIP3W4709 61.626 22.277 2.081 0.00 0.00 WT1 +ATOM 14201 OH2 TIP3W4710 5.696 28.061 10.119 0.00 0.00 WT1 +ATOM 14202 H1 TIP3W4710 5.695 28.686 10.843 0.00 0.00 WT1 +ATOM 14203 H2 TIP3W4710 5.572 28.599 9.337 0.00 0.00 WT1 +ATOM 14204 OH2 TIP3W4711 8.255 47.808 12.688 0.00 0.00 WT1 +ATOM 14205 H1 TIP3W4711 7.595 48.234 12.139 0.00 0.00 WT1 +ATOM 14206 H2 TIP3W4711 8.741 48.531 13.083 0.00 0.00 WT1 +ATOM 14207 OH2 TIP3W4713 40.480 61.817 49.197 0.00 0.00 WT1 +ATOM 14208 H1 TIP3W4713 40.749 62.169 48.348 0.00 0.00 WT1 +ATOM 14209 H2 TIP3W4713 40.772 60.905 49.182 0.00 0.00 WT1 +ATOM 14210 OH2 TIP3W4716 53.709 48.115 25.649 0.00 0.00 WT1 +ATOM 14211 H1 TIP3W4716 53.770 48.854 25.043 0.00 0.00 WT1 +ATOM 14212 H2 TIP3W4716 54.616 47.846 25.791 0.00 0.00 WT1 +ATOM 14213 OH2 TIP3W4718 55.575 20.530 0.930 0.00 0.00 WT1 +ATOM 14214 H1 TIP3W4718 56.507 20.490 0.715 0.00 0.00 WT1 +ATOM 14215 H2 TIP3W4718 55.164 19.911 0.327 0.00 0.00 WT1 +ATOM 14216 OH2 TIP3W4720 26.088 29.915 3.207 0.00 0.00 WT1 +ATOM 14217 H1 TIP3W4720 26.892 29.931 2.687 0.00 0.00 WT1 +ATOM 14218 H2 TIP3W4720 25.441 30.363 2.663 0.00 0.00 WT1 +ATOM 14219 OH2 TIP3W4721 34.262 19.135 63.797 0.00 0.00 WT1 +ATOM 14220 H1 TIP3W4721 34.486 19.785 64.463 0.00 0.00 WT1 +ATOM 14221 H2 TIP3W4721 35.064 18.626 63.678 0.00 0.00 WT1 +ATOM 14222 OH2 TIP3W4722 13.346 69.041 3.445 0.00 0.00 WT1 +ATOM 14223 H1 TIP3W4722 12.442 69.275 3.656 0.00 0.00 WT1 +ATOM 14224 H2 TIP3W4722 13.370 68.087 3.520 0.00 0.00 WT1 +ATOM 14225 OH2 TIP3W4723 2.044 65.708 65.076 0.00 0.00 WT1 +ATOM 14226 H1 TIP3W4723 1.745 65.990 65.941 0.00 0.00 WT1 +ATOM 14227 H2 TIP3W4723 1.358 65.116 64.766 0.00 0.00 WT1 +ATOM 14228 OH2 TIP3W4724 38.576 4.316 8.567 0.00 0.00 WT1 +ATOM 14229 H1 TIP3W4724 39.094 4.144 9.354 0.00 0.00 WT1 +ATOM 14230 H2 TIP3W4724 37.695 4.498 8.895 0.00 0.00 WT1 +ATOM 14231 OH2 TIP3W4725 40.572 22.389 34.748 0.00 0.00 WT1 +ATOM 14232 H1 TIP3W4725 40.887 21.658 34.218 0.00 0.00 WT1 +ATOM 14233 H2 TIP3W4725 40.991 22.266 35.600 0.00 0.00 WT1 +ATOM 14234 OH2 TIP3W4726 33.357 68.892 9.174 0.00 0.00 WT1 +ATOM 14235 H1 TIP3W4726 34.255 69.191 9.321 0.00 0.00 WT1 +ATOM 14236 H2 TIP3W4726 33.369 68.521 8.292 0.00 0.00 WT1 +ATOM 14237 OH2 TIP3W4727 1.699 62.831 21.991 0.00 0.00 WT1 +ATOM 14238 H1 TIP3W4727 1.680 62.125 21.345 0.00 0.00 WT1 +ATOM 14239 H2 TIP3W4727 1.201 63.541 21.586 0.00 0.00 WT1 +ATOM 14240 OH2 TIP3W4728 26.537 29.153 7.774 0.00 0.00 WT1 +ATOM 14241 H1 TIP3W4728 26.427 29.990 7.322 0.00 0.00 WT1 +ATOM 14242 H2 TIP3W4728 26.564 28.503 7.073 0.00 0.00 WT1 +ATOM 14243 OH2 TIP3W4729 52.569 20.912 17.875 0.00 0.00 WT1 +ATOM 14244 H1 TIP3W4729 53.044 21.182 17.088 0.00 0.00 WT1 +ATOM 14245 H2 TIP3W4729 53.228 20.475 18.414 0.00 0.00 WT1 +ATOM 14246 OH2 TIP3W4730 33.173 25.119 43.376 0.00 0.00 WT1 +ATOM 14247 H1 TIP3W4730 33.440 24.344 42.881 0.00 0.00 WT1 +ATOM 14248 H2 TIP3W4730 32.832 25.720 42.714 0.00 0.00 WT1 +ATOM 14249 OH2 TIP3W4731 37.511 3.369 59.420 0.00 0.00 WT1 +ATOM 14250 H1 TIP3W4731 37.923 2.753 60.026 0.00 0.00 WT1 +ATOM 14251 H2 TIP3W4731 36.590 3.382 59.681 0.00 0.00 WT1 +ATOM 14252 OH2 TIP3W4732 30.033 13.706 30.046 0.00 0.00 WT1 +ATOM 14253 H1 TIP3W4732 30.786 13.588 30.626 0.00 0.00 WT1 +ATOM 14254 H2 TIP3W4732 30.051 12.940 29.472 0.00 0.00 WT1 +ATOM 14255 OH2 TIP3W4733 15.970 57.974 57.812 0.00 0.00 WT1 +ATOM 14256 H1 TIP3W4733 15.281 57.510 58.286 0.00 0.00 WT1 +ATOM 14257 H2 TIP3W4733 15.557 58.788 57.522 0.00 0.00 WT1 +ATOM 14258 OH2 TIP3W4737 24.137 63.827 63.288 0.00 0.00 WT1 +ATOM 14259 H1 TIP3W4737 24.668 64.068 64.047 0.00 0.00 WT1 +ATOM 14260 H2 TIP3W4737 24.751 63.400 62.691 0.00 0.00 WT1 +ATOM 14261 OH2 TIP3W4738 44.838 61.404 33.684 0.00 0.00 WT1 +ATOM 14262 H1 TIP3W4738 45.115 60.743 34.320 0.00 0.00 WT1 +ATOM 14263 H2 TIP3W4738 45.126 61.059 32.839 0.00 0.00 WT1 +ATOM 14264 OH2 TIP3W4739 16.810 39.551 37.290 0.00 0.00 WT1 +ATOM 14265 H1 TIP3W4739 17.213 40.355 37.619 0.00 0.00 WT1 +ATOM 14266 H2 TIP3W4739 16.278 39.233 38.020 0.00 0.00 WT1 +ATOM 14267 OH2 TIP3W4740 13.722 25.761 29.346 0.00 0.00 WT1 +ATOM 14268 H1 TIP3W4740 14.573 25.827 29.779 0.00 0.00 WT1 +ATOM 14269 H2 TIP3W4740 13.899 25.270 28.543 0.00 0.00 WT1 +ATOM 14270 OH2 TIP3W4741 6.383 44.815 7.050 0.00 0.00 WT1 +ATOM 14271 H1 TIP3W4741 5.553 44.340 7.067 0.00 0.00 WT1 +ATOM 14272 H2 TIP3W4741 6.185 45.629 6.588 0.00 0.00 WT1 +ATOM 14273 OH2 TIP3W4742 4.237 40.101 67.832 0.00 0.00 WT1 +ATOM 14274 H1 TIP3W4742 5.192 40.090 67.760 0.00 0.00 WT1 +ATOM 14275 H2 TIP3W4742 4.068 40.122 68.774 0.00 0.00 WT1 +ATOM 14276 OH2 TIP3W4743 7.912 61.344 58.494 0.00 0.00 WT1 +ATOM 14277 H1 TIP3W4743 7.991 61.559 57.565 0.00 0.00 WT1 +ATOM 14278 H2 TIP3W4743 8.805 61.404 58.831 0.00 0.00 WT1 +ATOM 14279 OH2 TIP3W4744 30.574 47.526 69.793 0.00 0.00 WT1 +ATOM 14280 H1 TIP3W4744 30.088 47.485 70.616 0.00 0.00 WT1 +ATOM 14281 H2 TIP3W4744 30.792 48.452 69.688 0.00 0.00 WT1 +ATOM 14282 OH2 TIP3W4745 1.377 8.031 36.167 0.00 0.00 WT1 +ATOM 14283 H1 TIP3W4745 0.433 8.062 36.320 0.00 0.00 WT1 +ATOM 14284 H2 TIP3W4745 1.654 7.195 36.541 0.00 0.00 WT1 +ATOM 14285 OH2 TIP3W4746 46.419 34.207 18.680 0.00 0.00 WT1 +ATOM 14286 H1 TIP3W4746 46.993 34.925 18.948 0.00 0.00 WT1 +ATOM 14287 H2 TIP3W4746 45.624 34.329 19.198 0.00 0.00 WT1 +ATOM 14288 OH2 TIP3W4747 17.377 1.883 7.495 0.00 0.00 WT1 +ATOM 14289 H1 TIP3W4747 16.479 1.585 7.636 0.00 0.00 WT1 +ATOM 14290 H2 TIP3W4747 17.520 2.545 8.171 0.00 0.00 WT1 +ATOM 14291 OH2 TIP3W4748 55.268 51.225 7.832 0.00 0.00 WT1 +ATOM 14292 H1 TIP3W4748 54.834 50.374 7.893 0.00 0.00 WT1 +ATOM 14293 H2 TIP3W4748 55.884 51.129 7.106 0.00 0.00 WT1 +ATOM 14294 OH2 TIP3W4749 35.674 44.193 27.661 0.00 0.00 WT1 +ATOM 14295 H1 TIP3W4749 36.444 43.901 27.173 0.00 0.00 WT1 +ATOM 14296 H2 TIP3W4749 34.938 44.021 27.074 0.00 0.00 WT1 +ATOM 14297 OH2 TIP3W4750 48.230 38.525 4.763 0.00 0.00 WT1 +ATOM 14298 H1 TIP3W4750 48.096 38.420 3.822 0.00 0.00 WT1 +ATOM 14299 H2 TIP3W4750 47.894 39.400 4.958 0.00 0.00 WT1 +ATOM 14300 OH2 TIP3W4751 44.717 35.306 23.000 0.00 0.00 WT1 +ATOM 14301 H1 TIP3W4751 45.277 36.020 23.302 0.00 0.00 WT1 +ATOM 14302 H2 TIP3W4751 45.325 34.658 22.643 0.00 0.00 WT1 +ATOM 14303 OH2 TIP3W4752 51.082 0.726 9.668 0.00 0.00 WT1 +ATOM 14304 H1 TIP3W4752 51.141 0.204 10.468 0.00 0.00 WT1 +ATOM 14305 H2 TIP3W4752 51.802 0.411 9.122 0.00 0.00 WT1 +ATOM 14306 OH2 TIP3W4754 55.453 44.394 37.072 0.00 0.00 WT1 +ATOM 14307 H1 TIP3W4754 55.223 44.498 37.995 0.00 0.00 WT1 +ATOM 14308 H2 TIP3W4754 54.639 44.574 36.600 0.00 0.00 WT1 +ATOM 14309 OH2 TIP3W4756 43.398 8.323 21.510 0.00 0.00 WT1 +ATOM 14310 H1 TIP3W4756 43.413 7.713 20.773 0.00 0.00 WT1 +ATOM 14311 H2 TIP3W4756 42.722 8.960 21.280 0.00 0.00 WT1 +ATOM 14312 OH2 TIP3W4757 3.597 62.501 57.244 0.00 0.00 WT1 +ATOM 14313 H1 TIP3W4757 3.340 61.608 57.012 0.00 0.00 WT1 +ATOM 14314 H2 TIP3W4757 2.769 62.953 57.411 0.00 0.00 WT1 +ATOM 14315 OH2 TIP3W4758 35.264 8.877 66.313 0.00 0.00 WT1 +ATOM 14316 H1 TIP3W4758 35.648 9.356 67.048 0.00 0.00 WT1 +ATOM 14317 H2 TIP3W4758 34.523 8.406 66.696 0.00 0.00 WT1 +ATOM 14318 OH2 TIP3W4759 26.121 37.037 52.171 0.00 0.00 WT1 +ATOM 14319 H1 TIP3W4759 26.976 36.945 52.591 0.00 0.00 WT1 +ATOM 14320 H2 TIP3W4759 26.068 36.295 51.569 0.00 0.00 WT1 +ATOM 14321 OH2 TIP3W4760 27.678 38.724 68.576 0.00 0.00 WT1 +ATOM 14322 H1 TIP3W4760 27.011 38.733 67.890 0.00 0.00 WT1 +ATOM 14323 H2 TIP3W4760 28.374 39.291 68.241 0.00 0.00 WT1 +ATOM 14324 OH2 TIP3W4761 10.768 50.500 6.277 0.00 0.00 WT1 +ATOM 14325 H1 TIP3W4761 11.024 50.419 7.195 0.00 0.00 WT1 +ATOM 14326 H2 TIP3W4761 10.511 51.417 6.180 0.00 0.00 WT1 +ATOM 14327 OH2 TIP3W4762 48.341 19.099 57.750 0.00 0.00 WT1 +ATOM 14328 H1 TIP3W4762 47.630 18.462 57.679 0.00 0.00 WT1 +ATOM 14329 H2 TIP3W4762 48.988 18.810 57.106 0.00 0.00 WT1 +ATOM 14330 OH2 TIP3W4763 39.104 5.391 54.350 0.00 0.00 WT1 +ATOM 14331 H1 TIP3W4763 39.615 4.818 53.777 0.00 0.00 WT1 +ATOM 14332 H2 TIP3W4763 38.194 5.153 54.177 0.00 0.00 WT1 +ATOM 14333 OH2 TIP3W4764 15.508 10.109 13.800 0.00 0.00 WT1 +ATOM 14334 H1 TIP3W4764 16.182 10.162 13.123 0.00 0.00 WT1 +ATOM 14335 H2 TIP3W4764 15.153 9.224 13.718 0.00 0.00 WT1 +ATOM 14336 OH2 TIP3W4765 21.328 23.575 32.649 0.00 0.00 WT1 +ATOM 14337 H1 TIP3W4765 20.806 24.002 31.970 0.00 0.00 WT1 +ATOM 14338 H2 TIP3W4765 22.235 23.748 32.398 0.00 0.00 WT1 +ATOM 14339 OH2 TIP3W4766 26.158 64.420 40.341 0.00 0.00 WT1 +ATOM 14340 H1 TIP3W4766 26.425 63.501 40.331 0.00 0.00 WT1 +ATOM 14341 H2 TIP3W4766 26.768 64.853 39.743 0.00 0.00 WT1 +ATOM 14342 OH2 TIP3W4767 68.892 38.670 50.899 0.00 0.00 WT1 +ATOM 14343 H1 TIP3W4767 69.773 39.022 50.772 0.00 0.00 WT1 +ATOM 14344 H2 TIP3W4767 68.406 39.385 51.310 0.00 0.00 WT1 +ATOM 14345 OH2 TIP3W4768 38.977 5.241 49.880 0.00 0.00 WT1 +ATOM 14346 H1 TIP3W4768 39.248 5.838 50.577 0.00 0.00 WT1 +ATOM 14347 H2 TIP3W4768 38.712 4.443 50.338 0.00 0.00 WT1 +ATOM 14348 OH2 TIP3W4769 11.783 63.412 39.844 0.00 0.00 WT1 +ATOM 14349 H1 TIP3W4769 11.383 62.591 39.558 0.00 0.00 WT1 +ATOM 14350 H2 TIP3W4769 11.731 63.384 40.800 0.00 0.00 WT1 +ATOM 14351 OH2 TIP3W4770 1.437 33.110 69.920 0.00 0.00 WT1 +ATOM 14352 H1 TIP3W4770 2.274 33.129 70.385 0.00 0.00 WT1 +ATOM 14353 H2 TIP3W4770 0.813 33.493 70.536 0.00 0.00 WT1 +ATOM 14354 OH2 TIP3W4771 59.555 25.879 58.683 0.00 0.00 WT1 +ATOM 14355 H1 TIP3W4771 60.152 25.789 57.940 0.00 0.00 WT1 +ATOM 14356 H2 TIP3W4771 59.085 25.046 58.716 0.00 0.00 WT1 +ATOM 14357 OH2 TIP3W4772 47.720 9.768 55.369 0.00 0.00 WT1 +ATOM 14358 H1 TIP3W4772 46.901 9.314 55.569 0.00 0.00 WT1 +ATOM 14359 H2 TIP3W4772 48.396 9.098 55.468 0.00 0.00 WT1 +ATOM 14360 OH2 TIP3W4773 61.740 4.649 38.252 0.00 0.00 WT1 +ATOM 14361 H1 TIP3W4773 62.286 5.435 38.281 0.00 0.00 WT1 +ATOM 14362 H2 TIP3W4773 62.361 3.928 38.148 0.00 0.00 WT1 +ATOM 14363 OH2 TIP3W4774 9.773 29.294 44.224 0.00 0.00 WT1 +ATOM 14364 H1 TIP3W4774 9.051 29.307 43.596 0.00 0.00 WT1 +ATOM 14365 H2 TIP3W4774 10.493 29.735 43.772 0.00 0.00 WT1 +ATOM 14366 OH2 TIP3W4775 54.091 29.666 22.499 0.00 0.00 WT1 +ATOM 14367 H1 TIP3W4775 53.808 28.917 23.023 0.00 0.00 WT1 +ATOM 14368 H2 TIP3W4775 53.313 29.918 22.001 0.00 0.00 WT1 +ATOM 14369 OH2 TIP3W4776 20.492 11.453 11.638 0.00 0.00 WT1 +ATOM 14370 H1 TIP3W4776 21.087 12.097 11.253 0.00 0.00 WT1 +ATOM 14371 H2 TIP3W4776 20.640 10.656 11.128 0.00 0.00 WT1 +ATOM 14372 OH2 TIP3W4777 28.699 4.569 68.007 0.00 0.00 WT1 +ATOM 14373 H1 TIP3W4777 28.306 4.795 67.164 0.00 0.00 WT1 +ATOM 14374 H2 TIP3W4777 29.205 5.344 68.251 0.00 0.00 WT1 +ATOM 14375 OH2 TIP3W4779 16.099 17.980 15.543 0.00 0.00 WT1 +ATOM 14376 H1 TIP3W4779 16.639 17.811 16.315 0.00 0.00 WT1 +ATOM 14377 H2 TIP3W4779 16.722 18.020 14.818 0.00 0.00 WT1 +ATOM 14378 OH2 TIP3W4780 43.356 12.468 5.646 0.00 0.00 WT1 +ATOM 14379 H1 TIP3W4780 44.199 12.213 5.273 0.00 0.00 WT1 +ATOM 14380 H2 TIP3W4780 43.554 12.698 6.554 0.00 0.00 WT1 +ATOM 14381 OH2 TIP3W4781 31.275 53.637 63.758 0.00 0.00 WT1 +ATOM 14382 H1 TIP3W4781 31.806 54.433 63.756 0.00 0.00 WT1 +ATOM 14383 H2 TIP3W4781 30.614 53.788 63.083 0.00 0.00 WT1 +ATOM 14384 OH2 TIP3W4782 20.636 68.734 41.929 0.00 0.00 WT1 +ATOM 14385 H1 TIP3W4782 20.773 67.897 41.484 0.00 0.00 WT1 +ATOM 14386 H2 TIP3W4782 20.097 69.242 41.322 0.00 0.00 WT1 +ATOM 14387 OH2 TIP3W4783 20.564 59.880 70.360 0.00 0.00 WT1 +ATOM 14388 H1 TIP3W4783 19.687 59.928 69.980 0.00 0.00 WT1 +ATOM 14389 H2 TIP3W4783 20.986 59.155 69.899 0.00 0.00 WT1 +ATOM 14390 OH2 TIP3W4784 40.577 14.469 52.235 0.00 0.00 WT1 +ATOM 14391 H1 TIP3W4784 39.655 14.453 51.978 0.00 0.00 WT1 +ATOM 14392 H2 TIP3W4784 40.597 14.029 53.085 0.00 0.00 WT1 +ATOM 14393 OH2 TIP3W4785 30.670 67.474 7.070 0.00 0.00 WT1 +ATOM 14394 H1 TIP3W4785 30.834 66.540 6.941 0.00 0.00 WT1 +ATOM 14395 H2 TIP3W4785 31.212 67.906 6.410 0.00 0.00 WT1 +ATOM 14396 OH2 TIP3W4786 9.721 58.035 65.038 0.00 0.00 WT1 +ATOM 14397 H1 TIP3W4786 9.394 58.729 65.611 0.00 0.00 WT1 +ATOM 14398 H2 TIP3W4786 9.134 57.296 65.197 0.00 0.00 WT1 +ATOM 14399 OH2 TIP3W4787 13.707 67.050 21.369 0.00 0.00 WT1 +ATOM 14400 H1 TIP3W4787 12.811 67.388 21.351 0.00 0.00 WT1 +ATOM 14401 H2 TIP3W4787 13.779 66.607 22.215 0.00 0.00 WT1 +ATOM 14402 OH2 TIP3W4788 4.072 17.637 70.398 0.00 0.00 WT1 +ATOM 14403 H1 TIP3W4788 4.979 17.359 70.268 0.00 0.00 WT1 +ATOM 14404 H2 TIP3W4788 3.664 17.536 69.538 0.00 0.00 WT1 +ATOM 14405 OH2 TIP3W4789 51.806 25.368 56.226 0.00 0.00 WT1 +ATOM 14406 H1 TIP3W4789 51.718 24.517 56.655 0.00 0.00 WT1 +ATOM 14407 H2 TIP3W4789 51.833 25.999 56.946 0.00 0.00 WT1 +ATOM 14408 OH2 TIP3W4790 37.625 9.190 46.510 0.00 0.00 WT1 +ATOM 14409 H1 TIP3W4790 37.483 8.290 46.217 0.00 0.00 WT1 +ATOM 14410 H2 TIP3W4790 38.067 9.615 45.775 0.00 0.00 WT1 +ATOM 14411 OH2 TIP3W4791 14.513 25.161 1.986 0.00 0.00 WT1 +ATOM 14412 H1 TIP3W4791 15.096 25.700 2.521 0.00 0.00 WT1 +ATOM 14413 H2 TIP3W4791 14.624 24.274 2.329 0.00 0.00 WT1 +ATOM 14414 OH2 TIP3W4792 9.155 12.772 7.879 0.00 0.00 WT1 +ATOM 14415 H1 TIP3W4792 9.803 12.357 8.448 0.00 0.00 WT1 +ATOM 14416 H2 TIP3W4792 8.333 12.328 8.087 0.00 0.00 WT1 +ATOM 14417 OH2 TIP3W4793 54.906 68.244 32.749 0.00 0.00 WT1 +ATOM 14418 H1 TIP3W4793 54.693 68.733 33.543 0.00 0.00 WT1 +ATOM 14419 H2 TIP3W4793 54.989 67.336 33.041 0.00 0.00 WT1 +ATOM 14420 OH2 TIP3W4794 61.141 39.079 0.794 0.00 0.00 WT1 +ATOM 14421 H1 TIP3W4794 60.358 38.541 0.911 0.00 0.00 WT1 +ATOM 14422 H2 TIP3W4794 61.008 39.826 1.377 0.00 0.00 WT1 +ATOM 14423 OH2 TIP3W4795 52.991 12.701 38.922 0.00 0.00 WT1 +ATOM 14424 H1 TIP3W4795 52.240 12.673 39.515 0.00 0.00 WT1 +ATOM 14425 H2 TIP3W4795 52.749 13.347 38.259 0.00 0.00 WT1 +ATOM 14426 OH2 TIP3W4796 50.806 41.133 65.439 0.00 0.00 WT1 +ATOM 14427 H1 TIP3W4796 51.333 41.337 66.212 0.00 0.00 WT1 +ATOM 14428 H2 TIP3W4796 51.283 40.426 65.004 0.00 0.00 WT1 +ATOM 14429 OH2 TIP3W4797 5.634 4.045 23.122 0.00 0.00 WT1 +ATOM 14430 H1 TIP3W4797 5.782 3.957 22.181 0.00 0.00 WT1 +ATOM 14431 H2 TIP3W4797 4.694 4.212 23.203 0.00 0.00 WT1 +ATOM 14432 OH2 TIP3W4798 32.016 66.962 35.820 0.00 0.00 WT1 +ATOM 14433 H1 TIP3W4798 32.231 67.072 34.894 0.00 0.00 WT1 +ATOM 14434 H2 TIP3W4798 32.093 66.020 35.974 0.00 0.00 WT1 +ATOM 14435 OH2 TIP3W4799 22.663 56.842 65.351 0.00 0.00 WT1 +ATOM 14436 H1 TIP3W4799 23.199 57.366 64.755 0.00 0.00 WT1 +ATOM 14437 H2 TIP3W4799 23.191 56.768 66.146 0.00 0.00 WT1 +ATOM 14438 OH2 TIP3W4800 67.217 33.784 48.393 0.00 0.00 WT1 +ATOM 14439 H1 TIP3W4800 67.460 33.443 49.254 0.00 0.00 WT1 +ATOM 14440 H2 TIP3W4800 66.464 34.350 48.563 0.00 0.00 WT1 +ATOM 14441 OH2 TIP3W4801 30.827 12.310 65.553 0.00 0.00 WT1 +ATOM 14442 H1 TIP3W4801 31.450 11.767 66.035 0.00 0.00 WT1 +ATOM 14443 H2 TIP3W4801 31.370 12.959 65.105 0.00 0.00 WT1 +ATOM 14444 OH2 TIP3W4802 54.412 32.551 69.874 0.00 0.00 WT1 +ATOM 14445 H1 TIP3W4802 54.754 33.341 70.293 0.00 0.00 WT1 +ATOM 14446 H2 TIP3W4802 54.156 32.836 68.997 0.00 0.00 WT1 +ATOM 14447 OH2 TIP3W4803 2.843 64.103 33.734 0.00 0.00 WT1 +ATOM 14448 H1 TIP3W4803 2.667 64.986 33.408 0.00 0.00 WT1 +ATOM 14449 H2 TIP3W4803 3.634 64.196 34.265 0.00 0.00 WT1 +ATOM 14450 OH2 TIP3W4804 62.094 2.067 49.880 0.00 0.00 WT1 +ATOM 14451 H1 TIP3W4804 62.030 3.018 49.786 0.00 0.00 WT1 +ATOM 14452 H2 TIP3W4804 61.938 1.728 48.999 0.00 0.00 WT1 +ATOM 14453 OH2 TIP3W4805 52.588 27.256 66.149 0.00 0.00 WT1 +ATOM 14454 H1 TIP3W4805 52.784 27.000 65.248 0.00 0.00 WT1 +ATOM 14455 H2 TIP3W4805 53.179 26.724 66.683 0.00 0.00 WT1 +ATOM 14456 OH2 TIP3W4806 5.408 11.815 53.266 0.00 0.00 WT1 +ATOM 14457 H1 TIP3W4806 5.575 12.641 53.721 0.00 0.00 WT1 +ATOM 14458 H2 TIP3W4806 4.477 11.848 53.044 0.00 0.00 WT1 +ATOM 14459 OH2 TIP3W4807 64.483 4.200 1.567 0.00 0.00 WT1 +ATOM 14460 H1 TIP3W4807 64.559 5.134 1.762 0.00 0.00 WT1 +ATOM 14461 H2 TIP3W4807 64.053 3.829 2.337 0.00 0.00 WT1 +ATOM 14462 OH2 TIP3W4808 40.061 27.279 55.203 0.00 0.00 WT1 +ATOM 14463 H1 TIP3W4808 40.102 26.329 55.093 0.00 0.00 WT1 +ATOM 14464 H2 TIP3W4808 39.455 27.410 55.933 0.00 0.00 WT1 +ATOM 14465 OH2 TIP3W4809 65.735 53.251 20.355 0.00 0.00 WT1 +ATOM 14466 H1 TIP3W4809 65.555 53.247 21.295 0.00 0.00 WT1 +ATOM 14467 H2 TIP3W4809 64.961 53.657 19.964 0.00 0.00 WT1 +ATOM 14468 OH2 TIP3W4810 14.888 45.430 60.234 0.00 0.00 WT1 +ATOM 14469 H1 TIP3W4810 14.753 44.527 59.946 0.00 0.00 WT1 +ATOM 14470 H2 TIP3W4810 15.796 45.454 60.534 0.00 0.00 WT1 +ATOM 14471 OH2 TIP3W4811 31.109 36.521 9.016 0.00 0.00 WT1 +ATOM 14472 H1 TIP3W4811 31.819 36.398 9.646 0.00 0.00 WT1 +ATOM 14473 H2 TIP3W4811 30.338 36.699 9.556 0.00 0.00 WT1 +ATOM 14474 OH2 TIP3W4812 49.819 45.965 38.460 0.00 0.00 WT1 +ATOM 14475 H1 TIP3W4812 50.160 45.488 39.217 0.00 0.00 WT1 +ATOM 14476 H2 TIP3W4812 50.172 46.849 38.555 0.00 0.00 WT1 +ATOM 14477 OH2 TIP3W4813 22.227 21.750 41.538 0.00 0.00 WT1 +ATOM 14478 H1 TIP3W4813 22.732 21.019 41.895 0.00 0.00 WT1 +ATOM 14479 H2 TIP3W4813 21.319 21.446 41.559 0.00 0.00 WT1 +ATOM 14480 OH2 TIP3W4814 48.494 10.704 25.662 0.00 0.00 WT1 +ATOM 14481 H1 TIP3W4814 48.340 10.006 25.026 0.00 0.00 WT1 +ATOM 14482 H2 TIP3W4814 47.780 11.324 25.516 0.00 0.00 WT1 +ATOM 14483 OH2 TIP3W4815 49.277 53.774 11.851 0.00 0.00 WT1 +ATOM 14484 H1 TIP3W4815 48.935 52.992 11.419 0.00 0.00 WT1 +ATOM 14485 H2 TIP3W4815 49.364 53.521 12.770 0.00 0.00 WT1 +ATOM 14486 OH2 TIP3W4816 15.598 3.018 5.144 0.00 0.00 WT1 +ATOM 14487 H1 TIP3W4816 16.210 2.482 5.648 0.00 0.00 WT1 +ATOM 14488 H2 TIP3W4816 16.144 3.456 4.491 0.00 0.00 WT1 +ATOM 14489 OH2 TIP3W4817 49.346 47.169 12.457 0.00 0.00 WT1 +ATOM 14490 H1 TIP3W4817 49.162 46.366 12.944 0.00 0.00 WT1 +ATOM 14491 H2 TIP3W4817 49.806 46.874 11.671 0.00 0.00 WT1 +ATOM 14492 OH2 TIP3W4818 63.276 24.128 37.043 0.00 0.00 WT1 +ATOM 14493 H1 TIP3W4818 63.456 24.127 37.983 0.00 0.00 WT1 +ATOM 14494 H2 TIP3W4818 64.076 23.785 36.645 0.00 0.00 WT1 +ATOM 14495 OH2 TIP3W4819 56.747 32.649 16.198 0.00 0.00 WT1 +ATOM 14496 H1 TIP3W4819 56.097 33.015 16.799 0.00 0.00 WT1 +ATOM 14497 H2 TIP3W4819 56.245 32.065 15.629 0.00 0.00 WT1 +ATOM 14498 OH2 TIP3W4820 58.000 30.712 68.320 0.00 0.00 WT1 +ATOM 14499 H1 TIP3W4820 57.739 30.819 67.405 0.00 0.00 WT1 +ATOM 14500 H2 TIP3W4820 57.177 30.732 68.808 0.00 0.00 WT1 +ATOM 14501 OH2 TIP3W4821 67.278 3.878 0.624 0.00 0.00 WT1 +ATOM 14502 H1 TIP3W4821 67.759 4.108 1.419 0.00 0.00 WT1 +ATOM 14503 H2 TIP3W4821 66.370 4.115 0.816 0.00 0.00 WT1 +ATOM 14504 OH2 TIP3W4822 66.743 53.638 50.820 0.00 0.00 WT1 +ATOM 14505 H1 TIP3W4822 66.757 53.829 49.882 0.00 0.00 WT1 +ATOM 14506 H2 TIP3W4822 66.923 52.699 50.876 0.00 0.00 WT1 +ATOM 14507 OH2 TIP3W4823 64.838 2.337 6.964 0.00 0.00 WT1 +ATOM 14508 H1 TIP3W4823 65.758 2.115 7.106 0.00 0.00 WT1 +ATOM 14509 H2 TIP3W4823 64.685 2.145 6.039 0.00 0.00 WT1 +ATOM 14510 OH2 TIP3W4824 44.706 7.629 37.160 0.00 0.00 WT1 +ATOM 14511 H1 TIP3W4824 45.233 8.405 37.349 0.00 0.00 WT1 +ATOM 14512 H2 TIP3W4824 45.312 6.896 37.263 0.00 0.00 WT1 +ATOM 14513 OH2 TIP3W4825 61.592 69.123 14.636 0.00 0.00 WT1 +ATOM 14514 H1 TIP3W4825 61.272 68.237 14.809 0.00 0.00 WT1 +ATOM 14515 H2 TIP3W4825 62.005 69.065 13.774 0.00 0.00 WT1 +ATOM 14516 OH2 TIP3W4826 53.680 69.745 5.000 0.00 0.00 WT1 +ATOM 14517 H1 TIP3W4826 53.115 70.019 4.278 0.00 0.00 WT1 +ATOM 14518 H2 TIP3W4826 54.215 69.041 4.632 0.00 0.00 WT1 +ATOM 14519 OH2 TIP3W4827 67.626 64.153 35.111 0.00 0.00 WT1 +ATOM 14520 H1 TIP3W4827 67.112 64.719 34.536 0.00 0.00 WT1 +ATOM 14521 H2 TIP3W4827 67.572 64.573 35.970 0.00 0.00 WT1 +ATOM 14522 OH2 TIP3W4828 60.237 4.683 22.622 0.00 0.00 WT1 +ATOM 14523 H1 TIP3W4828 60.382 5.259 23.374 0.00 0.00 WT1 +ATOM 14524 H2 TIP3W4828 61.031 4.772 22.096 0.00 0.00 WT1 +ATOM 14525 OH2 TIP3W4829 26.918 65.746 52.959 0.00 0.00 WT1 +ATOM 14526 H1 TIP3W4829 26.719 66.434 53.594 0.00 0.00 WT1 +ATOM 14527 H2 TIP3W4829 26.086 65.291 52.829 0.00 0.00 WT1 +ATOM 14528 OH2 TIP3W4830 39.112 70.027 55.202 0.00 0.00 WT1 +ATOM 14529 H1 TIP3W4830 39.552 69.790 56.019 0.00 0.00 WT1 +ATOM 14530 H2 TIP3W4830 38.195 70.143 55.449 0.00 0.00 WT1 +ATOM 14531 OH2 TIP3W4831 39.405 57.485 4.249 0.00 0.00 WT1 +ATOM 14532 H1 TIP3W4831 38.845 56.718 4.135 0.00 0.00 WT1 +ATOM 14533 H2 TIP3W4831 40.291 57.162 4.084 0.00 0.00 WT1 +ATOM 14534 OH2 TIP3W4832 61.311 50.919 34.806 0.00 0.00 WT1 +ATOM 14535 H1 TIP3W4832 60.896 50.151 35.200 0.00 0.00 WT1 +ATOM 14536 H2 TIP3W4832 60.694 51.633 34.966 0.00 0.00 WT1 +ATOM 14537 OH2 TIP3W4833 31.155 63.242 69.034 0.00 0.00 WT1 +ATOM 14538 H1 TIP3W4833 30.433 62.893 69.556 0.00 0.00 WT1 +ATOM 14539 H2 TIP3W4833 30.880 63.111 68.126 0.00 0.00 WT1 +ATOM 14540 OH2 TIP3W4834 54.631 4.460 12.490 0.00 0.00 WT1 +ATOM 14541 H1 TIP3W4834 55.514 4.827 12.529 0.00 0.00 WT1 +ATOM 14542 H2 TIP3W4834 54.175 5.000 11.844 0.00 0.00 WT1 +ATOM 14543 OH2 TIP3W4835 30.023 24.870 41.518 0.00 0.00 WT1 +ATOM 14544 H1 TIP3W4835 29.618 25.146 42.340 0.00 0.00 WT1 +ATOM 14545 H2 TIP3W4835 30.783 25.444 41.421 0.00 0.00 WT1 +ATOM 14546 OH2 TIP3W4836 8.593 64.444 57.805 0.00 0.00 WT1 +ATOM 14547 H1 TIP3W4836 8.279 65.218 57.338 0.00 0.00 WT1 +ATOM 14548 H2 TIP3W4836 9.300 64.771 58.361 0.00 0.00 WT1 +ATOM 14549 OH2 TIP3W4837 46.795 64.743 25.220 0.00 0.00 WT1 +ATOM 14550 H1 TIP3W4837 47.058 63.865 25.498 0.00 0.00 WT1 +ATOM 14551 H2 TIP3W4837 47.436 64.985 24.551 0.00 0.00 WT1 +ATOM 14552 OH2 TIP3W4838 33.813 64.545 36.052 0.00 0.00 WT1 +ATOM 14553 H1 TIP3W4838 33.852 63.599 36.193 0.00 0.00 WT1 +ATOM 14554 H2 TIP3W4838 34.313 64.917 36.778 0.00 0.00 WT1 +ATOM 14555 OH2 TIP3W4839 28.890 66.375 9.490 0.00 0.00 WT1 +ATOM 14556 H1 TIP3W4839 28.865 66.307 8.535 0.00 0.00 WT1 +ATOM 14557 H2 TIP3W4839 29.511 67.082 9.664 0.00 0.00 WT1 +ATOM 14558 OH2 TIP3W4840 10.405 6.759 7.450 0.00 0.00 WT1 +ATOM 14559 H1 TIP3W4840 10.829 7.521 7.842 0.00 0.00 WT1 +ATOM 14560 H2 TIP3W4840 9.510 6.781 7.789 0.00 0.00 WT1 +ATOM 14561 OH2 TIP3W4841 21.862 37.043 69.523 0.00 0.00 WT1 +ATOM 14562 H1 TIP3W4841 22.203 36.270 69.973 0.00 0.00 WT1 +ATOM 14563 H2 TIP3W4841 21.025 36.757 69.156 0.00 0.00 WT1 +ATOM 14564 OH2 TIP3W4842 55.461 51.097 38.949 0.00 0.00 WT1 +ATOM 14565 H1 TIP3W4842 55.992 50.447 38.488 0.00 0.00 WT1 +ATOM 14566 H2 TIP3W4842 56.073 51.805 39.154 0.00 0.00 WT1 +ATOM 14567 OH2 TIP3W4843 27.273 39.691 56.489 0.00 0.00 WT1 +ATOM 14568 H1 TIP3W4843 27.039 38.816 56.180 0.00 0.00 WT1 +ATOM 14569 H2 TIP3W4843 27.998 39.545 57.096 0.00 0.00 WT1 +ATOM 14570 OH2 TIP3W4844 69.070 34.883 22.160 0.00 0.00 WT1 +ATOM 14571 H1 TIP3W4844 69.137 33.929 22.133 0.00 0.00 WT1 +ATOM 14572 H2 TIP3W4844 68.588 35.113 21.365 0.00 0.00 WT1 +ATOM 14573 OH2 TIP3W4845 36.148 54.025 18.200 0.00 0.00 WT1 +ATOM 14574 H1 TIP3W4845 35.251 53.852 17.913 0.00 0.00 WT1 +ATOM 14575 H2 TIP3W4845 36.305 54.938 17.959 0.00 0.00 WT1 +ATOM 14576 OH2 TIP3W4846 11.120 1.277 25.548 0.00 0.00 WT1 +ATOM 14577 H1 TIP3W4846 11.871 1.642 26.017 0.00 0.00 WT1 +ATOM 14578 H2 TIP3W4846 10.547 0.940 26.236 0.00 0.00 WT1 +ATOM 14579 OH2 TIP3W4847 19.966 62.076 63.646 0.00 0.00 WT1 +ATOM 14580 H1 TIP3W4847 20.816 61.703 63.412 0.00 0.00 WT1 +ATOM 14581 H2 TIP3W4847 19.851 62.809 63.041 0.00 0.00 WT1 +ATOM 14582 OH2 TIP3W4848 11.291 20.193 51.055 0.00 0.00 WT1 +ATOM 14583 H1 TIP3W4848 10.347 20.032 51.069 0.00 0.00 WT1 +ATOM 14584 H2 TIP3W4848 11.377 21.131 51.224 0.00 0.00 WT1 +ATOM 14585 OH2 TIP3W4849 17.611 63.951 56.794 0.00 0.00 WT1 +ATOM 14586 H1 TIP3W4849 17.051 64.039 56.022 0.00 0.00 WT1 +ATOM 14587 H2 TIP3W4849 18.487 64.180 56.483 0.00 0.00 WT1 +ATOM 14588 OH2 TIP3W4850 12.090 52.307 46.112 0.00 0.00 WT1 +ATOM 14589 H1 TIP3W4850 11.423 52.094 46.765 0.00 0.00 WT1 +ATOM 14590 H2 TIP3W4850 12.869 52.519 46.625 0.00 0.00 WT1 +ATOM 14591 OH2 TIP3W4851 22.756 30.344 17.269 0.00 0.00 WT1 +ATOM 14592 H1 TIP3W4851 22.990 30.885 16.515 0.00 0.00 WT1 +ATOM 14593 H2 TIP3W4851 21.937 29.919 17.014 0.00 0.00 WT1 +ATOM 14594 OH2 TIP3W4852 3.634 66.479 48.939 0.00 0.00 WT1 +ATOM 14595 H1 TIP3W4852 4.584 66.360 48.956 0.00 0.00 WT1 +ATOM 14596 H2 TIP3W4852 3.365 66.139 48.085 0.00 0.00 WT1 +ATOM 14597 OH2 TIP3W4853 46.319 60.031 24.807 0.00 0.00 WT1 +ATOM 14598 H1 TIP3W4853 46.172 60.787 24.239 0.00 0.00 WT1 +ATOM 14599 H2 TIP3W4853 47.267 59.901 24.793 0.00 0.00 WT1 +ATOM 14600 OH2 TIP3W4854 40.300 55.424 16.247 0.00 0.00 WT1 +ATOM 14601 H1 TIP3W4854 40.856 54.787 16.694 0.00 0.00 WT1 +ATOM 14602 H2 TIP3W4854 39.534 54.921 15.969 0.00 0.00 WT1 +ATOM 14603 OH2 TIP3W4855 9.185 65.579 26.729 0.00 0.00 WT1 +ATOM 14604 H1 TIP3W4855 8.711 65.670 25.903 0.00 0.00 WT1 +ATOM 14605 H2 TIP3W4855 9.211 64.636 26.889 0.00 0.00 WT1 +ATOM 14606 OH2 TIP3W4856 47.704 47.332 54.786 0.00 0.00 WT1 +ATOM 14607 H1 TIP3W4856 47.590 46.739 54.043 0.00 0.00 WT1 +ATOM 14608 H2 TIP3W4856 48.490 47.836 54.572 0.00 0.00 WT1 +ATOM 14609 OH2 TIP3W4857 69.536 69.561 0.460 0.00 0.00 WT1 +ATOM 14610 H1 TIP3W4857 70.408 69.613 0.069 0.00 0.00 WT1 +ATOM 14611 H2 TIP3W4857 69.690 69.240 1.349 0.00 0.00 WT1 +ATOM 14612 OH2 TIP3W4858 22.447 14.976 59.060 0.00 0.00 WT1 +ATOM 14613 H1 TIP3W4858 22.463 14.063 58.773 0.00 0.00 WT1 +ATOM 14614 H2 TIP3W4858 22.356 14.927 60.012 0.00 0.00 WT1 +ATOM 14615 OH2 TIP3W4859 61.896 10.936 14.050 0.00 0.00 WT1 +ATOM 14616 H1 TIP3W4859 61.047 11.243 13.733 0.00 0.00 WT1 +ATOM 14617 H2 TIP3W4859 61.925 11.214 14.965 0.00 0.00 WT1 +ATOM 14618 OH2 TIP3W4860 26.223 62.733 66.642 0.00 0.00 WT1 +ATOM 14619 H1 TIP3W4860 25.308 62.798 66.916 0.00 0.00 WT1 +ATOM 14620 H2 TIP3W4860 26.656 62.269 67.359 0.00 0.00 WT1 +ATOM 14621 OH2 TIP3W4861 12.078 11.746 5.758 0.00 0.00 WT1 +ATOM 14622 H1 TIP3W4861 12.994 11.761 6.034 0.00 0.00 WT1 +ATOM 14623 H2 TIP3W4861 11.810 12.665 5.766 0.00 0.00 WT1 +ATOM 14624 OH2 TIP3W4862 65.795 61.590 12.658 0.00 0.00 WT1 +ATOM 14625 H1 TIP3W4862 65.049 61.575 12.059 0.00 0.00 WT1 +ATOM 14626 H2 TIP3W4862 66.516 61.214 12.153 0.00 0.00 WT1 +ATOM 14627 OH2 TIP3W4863 21.438 60.681 12.222 0.00 0.00 WT1 +ATOM 14628 H1 TIP3W4863 20.928 61.212 12.834 0.00 0.00 WT1 +ATOM 14629 H2 TIP3W4863 20.787 60.312 11.625 0.00 0.00 WT1 +ATOM 14630 OH2 TIP3W4864 50.027 6.550 22.314 0.00 0.00 WT1 +ATOM 14631 H1 TIP3W4864 50.576 5.776 22.190 0.00 0.00 WT1 +ATOM 14632 H2 TIP3W4864 49.557 6.646 21.486 0.00 0.00 WT1 +ATOM 14633 OH2 TIP3W4865 29.646 43.685 28.604 0.00 0.00 WT1 +ATOM 14634 H1 TIP3W4865 29.481 42.829 28.210 0.00 0.00 WT1 +ATOM 14635 H2 TIP3W4865 28.976 44.256 28.228 0.00 0.00 WT1 +ATOM 14636 OH2 TIP3W4866 29.564 62.535 51.069 0.00 0.00 WT1 +ATOM 14637 H1 TIP3W4866 29.742 61.649 51.387 0.00 0.00 WT1 +ATOM 14638 H2 TIP3W4866 29.434 62.429 50.126 0.00 0.00 WT1 +ATOM 14639 OH2 TIP3W4867 37.542 36.903 22.422 0.00 0.00 WT1 +ATOM 14640 H1 TIP3W4867 36.969 37.410 21.847 0.00 0.00 WT1 +ATOM 14641 H2 TIP3W4867 37.810 37.523 23.100 0.00 0.00 WT1 +ATOM 14642 OH2 TIP3W4868 45.482 31.630 21.619 0.00 0.00 WT1 +ATOM 14643 H1 TIP3W4868 45.338 31.395 22.535 0.00 0.00 WT1 +ATOM 14644 H2 TIP3W4868 46.429 31.562 21.499 0.00 0.00 WT1 +ATOM 14645 OH2 TIP3W4869 5.356 2.735 39.579 0.00 0.00 WT1 +ATOM 14646 H1 TIP3W4869 4.944 2.194 38.906 0.00 0.00 WT1 +ATOM 14647 H2 TIP3W4869 6.159 2.265 39.805 0.00 0.00 WT1 +ATOM 14648 OH2 TIP3W4870 46.584 68.017 34.482 0.00 0.00 WT1 +ATOM 14649 H1 TIP3W4870 46.003 67.501 33.922 0.00 0.00 WT1 +ATOM 14650 H2 TIP3W4870 47.387 67.501 34.536 0.00 0.00 WT1 +ATOM 14651 OH2 TIP3W4871 66.771 44.829 62.353 0.00 0.00 WT1 +ATOM 14652 H1 TIP3W4871 65.959 44.830 61.846 0.00 0.00 WT1 +ATOM 14653 H2 TIP3W4871 66.573 44.292 63.120 0.00 0.00 WT1 +ATOM 14654 OH2 TIP3W4872 53.528 55.855 28.471 0.00 0.00 WT1 +ATOM 14655 H1 TIP3W4872 53.975 55.174 28.974 0.00 0.00 WT1 +ATOM 14656 H2 TIP3W4872 54.229 56.439 28.182 0.00 0.00 WT1 +ATOM 14657 OH2 TIP3W4873 25.825 66.352 42.877 0.00 0.00 WT1 +ATOM 14658 H1 TIP3W4873 24.938 66.390 43.234 0.00 0.00 WT1 +ATOM 14659 H2 TIP3W4873 26.205 65.561 43.261 0.00 0.00 WT1 +ATOM 14660 OH2 TIP3W4874 42.333 31.247 17.968 0.00 0.00 WT1 +ATOM 14661 H1 TIP3W4874 41.412 31.004 18.062 0.00 0.00 WT1 +ATOM 14662 H2 TIP3W4874 42.776 30.428 17.745 0.00 0.00 WT1 +ATOM 14663 OH2 TIP3W4875 50.035 56.988 66.381 0.00 0.00 WT1 +ATOM 14664 H1 TIP3W4875 50.849 56.785 66.842 0.00 0.00 WT1 +ATOM 14665 H2 TIP3W4875 49.809 57.872 66.671 0.00 0.00 WT1 +ATOM 14666 OH2 TIP3W4876 69.553 12.650 35.621 0.00 0.00 WT1 +ATOM 14667 H1 TIP3W4876 70.099 13.417 35.446 0.00 0.00 WT1 +ATOM 14668 H2 TIP3W4876 68.682 13.010 35.793 0.00 0.00 WT1 +ATOM 14669 OH2 TIP3W4877 39.870 38.971 49.850 0.00 0.00 WT1 +ATOM 14670 H1 TIP3W4877 39.560 38.066 49.885 0.00 0.00 WT1 +ATOM 14671 H2 TIP3W4877 39.073 39.500 49.888 0.00 0.00 WT1 +ATOM 14672 OH2 TIP3W4878 38.235 33.988 1.299 0.00 0.00 WT1 +ATOM 14673 H1 TIP3W4878 37.427 34.469 1.120 0.00 0.00 WT1 +ATOM 14674 H2 TIP3W4878 38.166 33.739 2.221 0.00 0.00 WT1 +ATOM 14675 OH2 TIP3W4879 21.406 68.436 22.717 0.00 0.00 WT1 +ATOM 14676 H1 TIP3W4879 21.831 68.322 21.867 0.00 0.00 WT1 +ATOM 14677 H2 TIP3W4879 20.481 68.564 22.508 0.00 0.00 WT1 +ATOM 14678 OH2 TIP3W4880 36.064 54.356 14.631 0.00 0.00 WT1 +ATOM 14679 H1 TIP3W4880 36.694 53.751 15.024 0.00 0.00 WT1 +ATOM 14680 H2 TIP3W4880 35.289 53.820 14.463 0.00 0.00 WT1 +ATOM 14681 OH2 TIP3W4881 49.614 2.048 49.284 0.00 0.00 WT1 +ATOM 14682 H1 TIP3W4881 50.250 1.817 48.607 0.00 0.00 WT1 +ATOM 14683 H2 TIP3W4881 49.225 2.868 48.979 0.00 0.00 WT1 +ATOM 14684 OH2 TIP3W4882 2.192 64.727 6.067 0.00 0.00 WT1 +ATOM 14685 H1 TIP3W4882 2.849 64.459 5.425 0.00 0.00 WT1 +ATOM 14686 H2 TIP3W4882 1.425 64.960 5.543 0.00 0.00 WT1 +ATOM 14687 OH2 TIP3W4883 28.572 65.431 1.502 0.00 0.00 WT1 +ATOM 14688 H1 TIP3W4883 28.632 66.093 0.812 0.00 0.00 WT1 +ATOM 14689 H2 TIP3W4883 28.197 64.665 1.068 0.00 0.00 WT1 +ATOM 14690 OH2 TIP3W4884 66.474 45.205 67.530 0.00 0.00 WT1 +ATOM 14691 H1 TIP3W4884 66.549 46.157 67.601 0.00 0.00 WT1 +ATOM 14692 H2 TIP3W4884 67.342 44.878 67.765 0.00 0.00 WT1 +ATOM 14693 OH2 TIP3W4885 10.035 8.621 42.717 0.00 0.00 WT1 +ATOM 14694 H1 TIP3W4885 9.716 7.826 43.145 0.00 0.00 WT1 +ATOM 14695 H2 TIP3W4885 9.932 8.446 41.781 0.00 0.00 WT1 +ATOM 14696 OH2 TIP3W4886 58.202 55.710 18.993 0.00 0.00 WT1 +ATOM 14697 H1 TIP3W4886 57.747 56.552 19.019 0.00 0.00 WT1 +ATOM 14698 H2 TIP3W4886 59.082 55.923 18.681 0.00 0.00 WT1 +ATOM 14699 OH2 TIP3W4887 40.464 27.999 52.391 0.00 0.00 WT1 +ATOM 14700 H1 TIP3W4887 41.374 27.722 52.496 0.00 0.00 WT1 +ATOM 14701 H2 TIP3W4887 40.010 27.620 53.143 0.00 0.00 WT1 +ATOM 14702 OH2 TIP3W4888 6.705 30.262 60.904 0.00 0.00 WT1 +ATOM 14703 H1 TIP3W4888 7.198 30.927 61.385 0.00 0.00 WT1 +ATOM 14704 H2 TIP3W4888 6.801 30.510 59.985 0.00 0.00 WT1 +ATOM 14705 OH2 TIP3W4889 12.052 60.327 46.455 0.00 0.00 WT1 +ATOM 14706 H1 TIP3W4889 11.561 59.537 46.231 0.00 0.00 WT1 +ATOM 14707 H2 TIP3W4889 12.792 60.011 46.973 0.00 0.00 WT1 +ATOM 14708 OH2 TIP3W4890 39.559 52.555 38.613 0.00 0.00 WT1 +ATOM 14709 H1 TIP3W4890 39.992 53.260 38.130 0.00 0.00 WT1 +ATOM 14710 H2 TIP3W4890 39.985 51.756 38.304 0.00 0.00 WT1 +ATOM 14711 OH2 TIP3W4891 41.504 48.392 55.520 0.00 0.00 WT1 +ATOM 14712 H1 TIP3W4891 41.077 48.626 54.696 0.00 0.00 WT1 +ATOM 14713 H2 TIP3W4891 41.043 47.607 55.815 0.00 0.00 WT1 +ATOM 14714 OH2 TIP3W4892 8.222 31.921 43.744 0.00 0.00 WT1 +ATOM 14715 H1 TIP3W4892 8.627 32.502 43.100 0.00 0.00 WT1 +ATOM 14716 H2 TIP3W4892 8.953 31.425 44.113 0.00 0.00 WT1 +ATOM 14717 OH2 TIP3W4893 52.907 20.357 36.211 0.00 0.00 WT1 +ATOM 14718 H1 TIP3W4893 52.021 20.137 36.498 0.00 0.00 WT1 +ATOM 14719 H2 TIP3W4893 53.444 19.621 36.505 0.00 0.00 WT1 +ATOM 14720 OH2 TIP3W4894 16.147 18.615 35.042 0.00 0.00 WT1 +ATOM 14721 H1 TIP3W4894 16.077 18.894 34.129 0.00 0.00 WT1 +ATOM 14722 H2 TIP3W4894 16.536 19.365 35.493 0.00 0.00 WT1 +ATOM 14723 OH2 TIP3W4895 19.840 6.742 44.709 0.00 0.00 WT1 +ATOM 14724 H1 TIP3W4895 19.209 7.296 45.168 0.00 0.00 WT1 +ATOM 14725 H2 TIP3W4895 20.383 7.356 44.214 0.00 0.00 WT1 +ATOM 14726 OH2 TIP3W4896 13.369 49.381 69.123 0.00 0.00 WT1 +ATOM 14727 H1 TIP3W4896 13.446 49.630 68.202 0.00 0.00 WT1 +ATOM 14728 H2 TIP3W4896 13.752 48.505 69.167 0.00 0.00 WT1 +ATOM 14729 OH2 TIP3W4897 69.571 11.417 1.265 0.00 0.00 WT1 +ATOM 14730 H1 TIP3W4897 70.324 10.955 0.897 0.00 0.00 WT1 +ATOM 14731 H2 TIP3W4897 69.833 11.627 2.162 0.00 0.00 WT1 +ATOM 14732 OH2 TIP3W4898 29.146 18.016 20.884 0.00 0.00 WT1 +ATOM 14733 H1 TIP3W4898 29.812 18.001 20.197 0.00 0.00 WT1 +ATOM 14734 H2 TIP3W4898 28.794 17.126 20.897 0.00 0.00 WT1 +ATOM 14735 OH2 TIP3W4899 36.270 33.710 28.922 0.00 0.00 WT1 +ATOM 14736 H1 TIP3W4899 36.700 34.324 28.327 0.00 0.00 WT1 +ATOM 14737 H2 TIP3W4899 35.967 33.000 28.357 0.00 0.00 WT1 +ATOM 14738 OH2 TIP3W4900 33.133 27.589 23.761 0.00 0.00 WT1 +ATOM 14739 H1 TIP3W4900 33.402 27.877 22.889 0.00 0.00 WT1 +ATOM 14740 H2 TIP3W4900 32.182 27.493 23.700 0.00 0.00 WT1 +ATOM 14741 OH2 TIP3W4901 22.429 36.732 15.176 0.00 0.00 WT1 +ATOM 14742 H1 TIP3W4901 22.940 35.924 15.123 0.00 0.00 WT1 +ATOM 14743 H2 TIP3W4901 21.530 36.460 14.994 0.00 0.00 WT1 +ATOM 14744 OH2 TIP3W4902 62.350 23.015 27.838 0.00 0.00 WT1 +ATOM 14745 H1 TIP3W4902 62.238 22.778 28.758 0.00 0.00 WT1 +ATOM 14746 H2 TIP3W4902 61.681 22.510 27.376 0.00 0.00 WT1 +ATOM 14747 OH2 TIP3W4903 25.462 20.159 7.450 0.00 0.00 WT1 +ATOM 14748 H1 TIP3W4903 24.863 20.241 6.707 0.00 0.00 WT1 +ATOM 14749 H2 TIP3W4903 26.279 19.843 7.066 0.00 0.00 WT1 +ATOM 14750 OH2 TIP3W4904 22.949 10.436 50.687 0.00 0.00 WT1 +ATOM 14751 H1 TIP3W4904 23.313 9.581 50.460 0.00 0.00 WT1 +ATOM 14752 H2 TIP3W4904 23.715 10.991 50.833 0.00 0.00 WT1 +ATOM 14753 OH2 TIP3W4905 31.426 15.617 2.238 0.00 0.00 WT1 +ATOM 14754 H1 TIP3W4905 32.274 15.375 2.611 0.00 0.00 WT1 +ATOM 14755 H2 TIP3W4905 30.920 15.942 2.984 0.00 0.00 WT1 +ATOM 14756 OH2 TIP3W4906 69.627 32.226 22.261 0.00 0.00 WT1 +ATOM 14757 H1 TIP3W4906 68.864 31.690 22.480 0.00 0.00 WT1 +ATOM 14758 H2 TIP3W4906 70.120 31.696 21.634 0.00 0.00 WT1 +ATOM 14759 OH2 TIP3W4907 67.125 53.732 3.454 0.00 0.00 WT1 +ATOM 14760 H1 TIP3W4907 67.362 53.665 4.378 0.00 0.00 WT1 +ATOM 14761 H2 TIP3W4907 67.963 53.727 2.990 0.00 0.00 WT1 +ATOM 14762 OH2 TIP3W4908 17.064 1.530 14.629 0.00 0.00 WT1 +ATOM 14763 H1 TIP3W4908 17.738 0.908 14.905 0.00 0.00 WT1 +ATOM 14764 H2 TIP3W4908 16.245 1.156 14.954 0.00 0.00 WT1 +ATOM 14765 OH2 TIP3W4909 18.196 26.557 15.688 0.00 0.00 WT1 +ATOM 14766 H1 TIP3W4909 17.460 26.962 15.228 0.00 0.00 WT1 +ATOM 14767 H2 TIP3W4909 17.925 26.541 16.606 0.00 0.00 WT1 +ATOM 14768 OH2 TIP3W4910 52.668 5.329 31.753 0.00 0.00 WT1 +ATOM 14769 H1 TIP3W4910 51.901 5.189 31.197 0.00 0.00 WT1 +ATOM 14770 H2 TIP3W4910 52.829 6.271 31.707 0.00 0.00 WT1 +ATOM 14771 OH2 TIP3W4911 54.430 26.070 10.895 0.00 0.00 WT1 +ATOM 14772 H1 TIP3W4911 54.216 25.318 11.448 0.00 0.00 WT1 +ATOM 14773 H2 TIP3W4911 54.806 26.712 11.498 0.00 0.00 WT1 +ATOM 14774 OH2 TIP3W4912 17.595 33.559 19.484 0.00 0.00 WT1 +ATOM 14775 H1 TIP3W4912 17.404 34.124 18.736 0.00 0.00 WT1 +ATOM 14776 H2 TIP3W4912 16.760 33.135 19.684 0.00 0.00 WT1 +ATOM 14777 OH2 TIP3W4913 55.240 45.667 1.449 0.00 0.00 WT1 +ATOM 14778 H1 TIP3W4913 54.886 45.189 2.198 0.00 0.00 WT1 +ATOM 14779 H2 TIP3W4913 55.861 45.060 1.047 0.00 0.00 WT1 +ATOM 14780 OH2 TIP3W4914 35.597 36.508 30.189 0.00 0.00 WT1 +ATOM 14781 H1 TIP3W4914 36.356 37.090 30.150 0.00 0.00 WT1 +ATOM 14782 H2 TIP3W4914 35.932 35.657 29.908 0.00 0.00 WT1 +ATOM 14783 OH2 TIP3W4915 22.202 36.391 36.743 0.00 0.00 WT1 +ATOM 14784 H1 TIP3W4915 23.085 36.048 36.606 0.00 0.00 WT1 +ATOM 14785 H2 TIP3W4915 21.648 35.864 36.167 0.00 0.00 WT1 +ATOM 14786 OH2 TIP3W4916 12.729 22.606 29.246 0.00 0.00 WT1 +ATOM 14787 H1 TIP3W4916 13.534 23.114 29.144 0.00 0.00 WT1 +ATOM 14788 H2 TIP3W4916 12.078 23.244 29.538 0.00 0.00 WT1 +ATOM 14789 OH2 TIP3W4917 9.501 56.154 13.722 0.00 0.00 WT1 +ATOM 14790 H1 TIP3W4917 10.354 56.300 14.131 0.00 0.00 WT1 +ATOM 14791 H2 TIP3W4917 9.701 55.698 12.905 0.00 0.00 WT1 +ATOM 14792 OH2 TIP3W4918 34.301 14.787 50.398 0.00 0.00 WT1 +ATOM 14793 H1 TIP3W4918 34.305 14.331 51.240 0.00 0.00 WT1 +ATOM 14794 H2 TIP3W4918 35.080 14.462 49.946 0.00 0.00 WT1 +ATOM 14795 OH2 TIP3W4919 42.537 51.872 63.825 0.00 0.00 WT1 +ATOM 14796 H1 TIP3W4919 41.727 52.126 63.381 0.00 0.00 WT1 +ATOM 14797 H2 TIP3W4919 42.796 52.652 64.315 0.00 0.00 WT1 +ATOM 14798 OH2 TIP3W4921 51.710 6.953 41.019 0.00 0.00 WT1 +ATOM 14799 H1 TIP3W4921 50.975 6.910 41.631 0.00 0.00 WT1 +ATOM 14800 H2 TIP3W4921 51.763 7.876 40.772 0.00 0.00 WT1 +ATOM 14801 OH2 TIP3W4922 21.087 66.509 17.625 0.00 0.00 WT1 +ATOM 14802 H1 TIP3W4922 20.496 66.300 16.902 0.00 0.00 WT1 +ATOM 14803 H2 TIP3W4922 21.812 66.980 17.214 0.00 0.00 WT1 +ATOM 14804 OH2 TIP3W4923 38.344 49.343 22.614 0.00 0.00 WT1 +ATOM 14805 H1 TIP3W4923 37.467 49.720 22.541 0.00 0.00 WT1 +ATOM 14806 H2 TIP3W4923 38.352 48.918 23.471 0.00 0.00 WT1 +ATOM 14807 OH2 TIP3W4924 23.125 27.050 39.102 0.00 0.00 WT1 +ATOM 14808 H1 TIP3W4924 22.745 27.819 39.527 0.00 0.00 WT1 +ATOM 14809 H2 TIP3W4924 22.875 27.136 38.182 0.00 0.00 WT1 +ATOM 14810 OH2 TIP3W4925 13.715 26.676 51.701 0.00 0.00 WT1 +ATOM 14811 H1 TIP3W4925 13.006 26.675 51.058 0.00 0.00 WT1 +ATOM 14812 H2 TIP3W4925 14.512 26.581 51.179 0.00 0.00 WT1 +ATOM 14813 OH2 TIP3W4926 3.708 36.713 41.454 0.00 0.00 WT1 +ATOM 14814 H1 TIP3W4926 3.368 36.241 40.693 0.00 0.00 WT1 +ATOM 14815 H2 TIP3W4926 2.933 36.907 41.981 0.00 0.00 WT1 +ATOM 14816 OH2 TIP3W4927 63.704 15.832 64.640 0.00 0.00 WT1 +ATOM 14817 H1 TIP3W4927 63.261 14.990 64.532 0.00 0.00 WT1 +ATOM 14818 H2 TIP3W4927 64.430 15.646 65.235 0.00 0.00 WT1 +ATOM 14819 OH2 TIP3W4928 23.957 32.514 53.088 0.00 0.00 WT1 +ATOM 14820 H1 TIP3W4928 23.241 33.129 52.930 0.00 0.00 WT1 +ATOM 14821 H2 TIP3W4928 24.682 33.062 53.389 0.00 0.00 WT1 +ATOM 14822 OH2 TIP3W4929 27.876 17.954 63.560 0.00 0.00 WT1 +ATOM 14823 H1 TIP3W4929 28.200 17.222 64.085 0.00 0.00 WT1 +ATOM 14824 H2 TIP3W4929 28.216 17.787 62.681 0.00 0.00 WT1 +ATOM 14825 OH2 TIP3W4930 40.272 1.425 50.468 0.00 0.00 WT1 +ATOM 14826 H1 TIP3W4930 39.472 1.852 50.775 0.00 0.00 WT1 +ATOM 14827 H2 TIP3W4930 40.526 0.845 51.186 0.00 0.00 WT1 +ATOM 14828 OH2 TIP3W4931 37.114 11.431 21.869 0.00 0.00 WT1 +ATOM 14829 H1 TIP3W4931 36.243 11.826 21.898 0.00 0.00 WT1 +ATOM 14830 H2 TIP3W4931 37.213 11.131 20.965 0.00 0.00 WT1 +ATOM 14831 OH2 TIP3W4932 22.853 61.344 53.997 0.00 0.00 WT1 +ATOM 14832 H1 TIP3W4932 23.458 61.976 54.384 0.00 0.00 WT1 +ATOM 14833 H2 TIP3W4932 23.301 60.502 54.078 0.00 0.00 WT1 +ATOM 14834 OH2 TIP3W4933 36.209 50.261 9.977 0.00 0.00 WT1 +ATOM 14835 H1 TIP3W4933 35.321 50.399 9.646 0.00 0.00 WT1 +ATOM 14836 H2 TIP3W4933 36.452 49.392 9.658 0.00 0.00 WT1 +ATOM 14837 OH2 TIP3W4934 61.463 21.162 22.508 0.00 0.00 WT1 +ATOM 14838 H1 TIP3W4934 60.864 20.776 23.146 0.00 0.00 WT1 +ATOM 14839 H2 TIP3W4934 61.979 21.791 23.012 0.00 0.00 WT1 +ATOM 14840 OH2 TIP3W4935 14.110 8.860 66.023 0.00 0.00 WT1 +ATOM 14841 H1 TIP3W4935 14.440 8.672 65.145 0.00 0.00 WT1 +ATOM 14842 H2 TIP3W4935 13.159 8.892 65.921 0.00 0.00 WT1 +ATOM 14843 OH2 TIP3W4936 29.694 25.128 52.618 0.00 0.00 WT1 +ATOM 14844 H1 TIP3W4936 29.305 25.880 52.172 0.00 0.00 WT1 +ATOM 14845 H2 TIP3W4936 29.360 24.368 52.143 0.00 0.00 WT1 +ATOM 14846 OH2 TIP3W4937 53.218 67.836 45.180 0.00 0.00 WT1 +ATOM 14847 H1 TIP3W4937 53.038 67.052 45.698 0.00 0.00 WT1 +ATOM 14848 H2 TIP3W4937 52.410 68.347 45.230 0.00 0.00 WT1 +ATOM 14849 OH2 TIP3W4938 2.028 52.917 1.611 0.00 0.00 WT1 +ATOM 14850 H1 TIP3W4938 1.434 52.341 1.129 0.00 0.00 WT1 +ATOM 14851 H2 TIP3W4938 2.795 52.999 1.044 0.00 0.00 WT1 +ATOM 14852 OH2 TIP3W4939 50.438 22.166 30.882 0.00 0.00 WT1 +ATOM 14853 H1 TIP3W4939 50.510 21.384 30.335 0.00 0.00 WT1 +ATOM 14854 H2 TIP3W4939 51.238 22.660 30.699 0.00 0.00 WT1 +ATOM 14855 OH2 TIP3W4940 16.115 34.395 65.479 0.00 0.00 WT1 +ATOM 14856 H1 TIP3W4940 15.316 34.802 65.145 0.00 0.00 WT1 +ATOM 14857 H2 TIP3W4940 16.355 34.925 66.239 0.00 0.00 WT1 +ATOM 14858 OH2 TIP3W4941 45.535 11.914 26.839 0.00 0.00 WT1 +ATOM 14859 H1 TIP3W4941 45.430 11.965 25.889 0.00 0.00 WT1 +ATOM 14860 H2 TIP3W4941 44.968 11.190 27.104 0.00 0.00 WT1 +ATOM 14861 OH2 TIP3W4942 55.429 1.789 33.817 0.00 0.00 WT1 +ATOM 14862 H1 TIP3W4942 55.544 2.530 33.221 0.00 0.00 WT1 +ATOM 14863 H2 TIP3W4942 55.689 2.129 34.674 0.00 0.00 WT1 +ATOM 14864 OH2 TIP3W4943 45.093 49.098 36.733 0.00 0.00 WT1 +ATOM 14865 H1 TIP3W4943 45.461 48.441 36.142 0.00 0.00 WT1 +ATOM 14866 H2 TIP3W4943 45.655 49.864 36.620 0.00 0.00 WT1 +ATOM 14867 OH2 TIP3W4944 35.039 5.661 16.125 0.00 0.00 WT1 +ATOM 14868 H1 TIP3W4944 35.598 5.651 16.902 0.00 0.00 WT1 +ATOM 14869 H2 TIP3W4944 35.109 6.555 15.791 0.00 0.00 WT1 +ATOM 14870 OH2 TIP3W4945 41.627 58.610 18.807 0.00 0.00 WT1 +ATOM 14871 H1 TIP3W4945 41.204 58.196 18.055 0.00 0.00 WT1 +ATOM 14872 H2 TIP3W4945 42.391 58.061 18.985 0.00 0.00 WT1 +ATOM 14873 OH2 TIP3W4946 4.576 11.806 20.698 0.00 0.00 WT1 +ATOM 14874 H1 TIP3W4946 4.750 12.127 21.583 0.00 0.00 WT1 +ATOM 14875 H2 TIP3W4946 4.088 12.514 20.278 0.00 0.00 WT1 +ATOM 14876 OH2 TIP3W4947 36.339 40.686 1.334 0.00 0.00 WT1 +ATOM 14877 H1 TIP3W4947 35.466 41.079 1.321 0.00 0.00 WT1 +ATOM 14878 H2 TIP3W4947 36.183 39.751 1.201 0.00 0.00 WT1 +ATOM 14879 OH2 TIP3W4948 49.794 64.218 18.094 0.00 0.00 WT1 +ATOM 14880 H1 TIP3W4948 50.378 64.844 17.666 0.00 0.00 WT1 +ATOM 14881 H2 TIP3W4948 48.915 64.567 17.943 0.00 0.00 WT1 +ATOM 14882 OH2 TIP3W4949 6.124 24.003 55.024 0.00 0.00 WT1 +ATOM 14883 H1 TIP3W4949 5.401 24.532 54.686 0.00 0.00 WT1 +ATOM 14884 H2 TIP3W4949 6.670 24.623 55.507 0.00 0.00 WT1 +ATOM 14885 OH2 TIP3W4950 18.040 27.079 6.227 0.00 0.00 WT1 +ATOM 14886 H1 TIP3W4950 18.247 26.147 6.158 0.00 0.00 WT1 +ATOM 14887 H2 TIP3W4950 18.467 27.360 7.036 0.00 0.00 WT1 +ATOM 14888 OH2 TIP3W4951 14.557 22.223 47.154 0.00 0.00 WT1 +ATOM 14889 H1 TIP3W4951 15.331 21.834 47.562 0.00 0.00 WT1 +ATOM 14890 H2 TIP3W4951 14.337 22.966 47.717 0.00 0.00 WT1 +ATOM 14891 OH2 TIP3W4952 1.526 64.579 61.691 0.00 0.00 WT1 +ATOM 14892 H1 TIP3W4952 1.505 64.398 60.751 0.00 0.00 WT1 +ATOM 14893 H2 TIP3W4952 0.803 65.189 61.834 0.00 0.00 WT1 +ATOM 14894 OH2 TIP3W4953 49.249 32.231 1.475 0.00 0.00 WT1 +ATOM 14895 H1 TIP3W4953 50.203 32.158 1.481 0.00 0.00 WT1 +ATOM 14896 H2 TIP3W4953 48.938 31.340 1.634 0.00 0.00 WT1 +ATOM 14897 OH2 TIP3W4954 43.148 44.915 5.689 0.00 0.00 WT1 +ATOM 14898 H1 TIP3W4954 43.133 44.698 4.757 0.00 0.00 WT1 +ATOM 14899 H2 TIP3W4954 42.703 45.760 5.746 0.00 0.00 WT1 +ATOM 14900 OH2 TIP3W4955 36.933 22.063 1.079 0.00 0.00 WT1 +ATOM 14901 H1 TIP3W4955 37.693 22.094 1.660 0.00 0.00 WT1 +ATOM 14902 H2 TIP3W4955 36.336 21.442 1.496 0.00 0.00 WT1 +ATOM 14903 OH2 TIP3W4956 15.801 4.854 58.328 0.00 0.00 WT1 +ATOM 14904 H1 TIP3W4956 16.548 4.259 58.390 0.00 0.00 WT1 +ATOM 14905 H2 TIP3W4956 15.173 4.517 58.967 0.00 0.00 WT1 +ATOM 14906 OH2 TIP3W4957 15.485 60.294 38.889 0.00 0.00 WT1 +ATOM 14907 H1 TIP3W4957 16.194 60.449 39.513 0.00 0.00 WT1 +ATOM 14908 H2 TIP3W4957 15.151 61.168 38.684 0.00 0.00 WT1 +ATOM 14909 OH2 TIP3W4958 40.180 11.860 15.936 0.00 0.00 WT1 +ATOM 14910 H1 TIP3W4958 39.486 11.212 16.056 0.00 0.00 WT1 +ATOM 14911 H2 TIP3W4958 40.478 11.727 15.036 0.00 0.00 WT1 +ATOM 14912 OH2 TIP3W4959 8.143 52.156 55.759 0.00 0.00 WT1 +ATOM 14913 H1 TIP3W4959 8.841 52.246 55.110 0.00 0.00 WT1 +ATOM 14914 H2 TIP3W4959 8.164 51.231 56.007 0.00 0.00 WT1 +ATOM 14915 OH2 TIP3W4960 43.335 67.608 67.597 0.00 0.00 WT1 +ATOM 14916 H1 TIP3W4960 43.786 68.019 68.334 0.00 0.00 WT1 +ATOM 14917 H2 TIP3W4960 43.924 67.734 66.854 0.00 0.00 WT1 +ATOM 14918 OH2 TIP3W4961 18.070 39.146 44.048 0.00 0.00 WT1 +ATOM 14919 H1 TIP3W4961 17.634 38.361 43.716 0.00 0.00 WT1 +ATOM 14920 H2 TIP3W4961 17.626 39.871 43.608 0.00 0.00 WT1 +ATOM 14921 OH2 TIP3W4962 59.003 10.665 23.425 0.00 0.00 WT1 +ATOM 14922 H1 TIP3W4962 58.566 11.484 23.191 0.00 0.00 WT1 +ATOM 14923 H2 TIP3W4962 59.446 10.392 22.621 0.00 0.00 WT1 +ATOM 14924 OH2 TIP3W4963 57.369 60.678 34.415 0.00 0.00 WT1 +ATOM 14925 H1 TIP3W4963 57.616 59.953 34.988 0.00 0.00 WT1 +ATOM 14926 H2 TIP3W4963 57.829 60.503 33.594 0.00 0.00 WT1 +ATOM 14927 OH2 TIP3W4964 47.022 11.368 65.669 0.00 0.00 WT1 +ATOM 14928 H1 TIP3W4964 47.360 11.459 66.561 0.00 0.00 WT1 +ATOM 14929 H2 TIP3W4964 46.193 11.845 65.677 0.00 0.00 WT1 +ATOM 14930 OH2 TIP3W4965 14.175 64.023 43.113 0.00 0.00 WT1 +ATOM 14931 H1 TIP3W4965 14.706 63.229 43.048 0.00 0.00 WT1 +ATOM 14932 H2 TIP3W4965 13.312 63.762 42.793 0.00 0.00 WT1 +ATOM 14933 OH2 TIP3W4966 47.330 68.566 43.735 0.00 0.00 WT1 +ATOM 14934 H1 TIP3W4966 47.193 68.509 42.789 0.00 0.00 WT1 +ATOM 14935 H2 TIP3W4966 47.857 69.357 43.854 0.00 0.00 WT1 +ATOM 14936 OH2 TIP3W4967 64.536 20.100 64.201 0.00 0.00 WT1 +ATOM 14937 H1 TIP3W4967 64.547 19.165 64.407 0.00 0.00 WT1 +ATOM 14938 H2 TIP3W4967 65.387 20.267 63.795 0.00 0.00 WT1 +ATOM 14939 OH2 TIP3W4968 62.020 54.002 21.634 0.00 0.00 WT1 +ATOM 14940 H1 TIP3W4968 61.090 54.176 21.782 0.00 0.00 WT1 +ATOM 14941 H2 TIP3W4968 62.463 54.795 21.934 0.00 0.00 WT1 +ATOM 14942 OH2 TIP3W4970 36.046 62.532 63.467 0.00 0.00 WT1 +ATOM 14943 H1 TIP3W4970 36.663 63.106 63.012 0.00 0.00 WT1 +ATOM 14944 H2 TIP3W4970 35.437 63.130 63.901 0.00 0.00 WT1 +ATOM 14945 OH2 TIP3W4971 60.683 69.891 66.993 0.00 0.00 WT1 +ATOM 14946 H1 TIP3W4971 60.115 70.650 67.126 0.00 0.00 WT1 +ATOM 14947 H2 TIP3W4971 60.973 69.965 66.084 0.00 0.00 WT1 +ATOM 14948 OH2 TIP3W4972 63.926 57.326 38.544 0.00 0.00 WT1 +ATOM 14949 H1 TIP3W4972 63.496 56.997 37.754 0.00 0.00 WT1 +ATOM 14950 H2 TIP3W4972 63.605 56.760 39.246 0.00 0.00 WT1 +ATOM 14951 OH2 TIP3W4973 50.646 27.196 25.446 0.00 0.00 WT1 +ATOM 14952 H1 TIP3W4973 49.970 27.716 25.012 0.00 0.00 WT1 +ATOM 14953 H2 TIP3W4973 50.202 26.386 25.697 0.00 0.00 WT1 +ATOM 14954 OH2 TIP3W4974 57.275 2.769 64.742 0.00 0.00 WT1 +ATOM 14955 H1 TIP3W4974 56.520 2.332 64.347 0.00 0.00 WT1 +ATOM 14956 H2 TIP3W4974 57.356 3.591 64.259 0.00 0.00 WT1 +ATOM 14957 OH2 TIP3W4975 55.385 14.777 55.898 0.00 0.00 WT1 +ATOM 14958 H1 TIP3W4975 55.759 13.914 55.720 0.00 0.00 WT1 +ATOM 14959 H2 TIP3W4975 54.513 14.594 56.248 0.00 0.00 WT1 +ATOM 14960 OH2 TIP3W4976 55.357 12.892 4.392 0.00 0.00 WT1 +ATOM 14961 H1 TIP3W4976 56.194 12.628 4.774 0.00 0.00 WT1 +ATOM 14962 H2 TIP3W4976 55.573 13.635 3.829 0.00 0.00 WT1 +ATOM 14963 OH2 TIP3W4977 27.793 2.677 45.097 0.00 0.00 WT1 +ATOM 14964 H1 TIP3W4977 28.091 3.229 44.374 0.00 0.00 WT1 +ATOM 14965 H2 TIP3W4977 28.471 2.007 45.183 0.00 0.00 WT1 +ATOM 14966 OH2 TIP3W4978 52.157 10.467 68.743 0.00 0.00 WT1 +ATOM 14967 H1 TIP3W4978 52.735 10.358 67.988 0.00 0.00 WT1 +ATOM 14968 H2 TIP3W4978 51.401 10.942 68.400 0.00 0.00 WT1 +ATOM 14969 OH2 TIP3W4979 60.525 41.350 55.303 0.00 0.00 WT1 +ATOM 14970 H1 TIP3W4979 60.686 40.470 55.644 0.00 0.00 WT1 +ATOM 14971 H2 TIP3W4979 61.398 41.712 55.153 0.00 0.00 WT1 +ATOM 14972 OH2 TIP3W4980 22.018 57.240 35.246 0.00 0.00 WT1 +ATOM 14973 H1 TIP3W4980 21.271 57.229 34.647 0.00 0.00 WT1 +ATOM 14974 H2 TIP3W4980 21.632 57.106 36.112 0.00 0.00 WT1 +ATOM 14975 OH2 TIP3W4981 13.473 54.302 41.410 0.00 0.00 WT1 +ATOM 14976 H1 TIP3W4981 13.066 54.262 40.544 0.00 0.00 WT1 +ATOM 14977 H2 TIP3W4981 13.096 55.082 41.817 0.00 0.00 WT1 +ATOM 14978 OH2 TIP3W4982 19.853 0.883 68.906 0.00 0.00 WT1 +ATOM 14979 H1 TIP3W4982 19.450 1.569 69.438 0.00 0.00 WT1 +ATOM 14980 H2 TIP3W4982 20.782 1.113 68.880 0.00 0.00 WT1 +ATOM 14981 OH2 TIP3W4983 28.816 57.219 42.045 0.00 0.00 WT1 +ATOM 14982 H1 TIP3W4983 28.578 57.067 42.960 0.00 0.00 WT1 +ATOM 14983 H2 TIP3W4983 29.540 56.616 41.882 0.00 0.00 WT1 +ATOM 14984 OH2 TIP3W4984 24.154 41.814 65.563 0.00 0.00 WT1 +ATOM 14985 H1 TIP3W4984 23.771 41.212 64.925 0.00 0.00 WT1 +ATOM 14986 H2 TIP3W4984 23.403 42.173 66.035 0.00 0.00 WT1 +ATOM 14987 OH2 TIP3W4985 47.762 15.591 53.532 0.00 0.00 WT1 +ATOM 14988 H1 TIP3W4985 48.339 15.660 52.770 0.00 0.00 WT1 +ATOM 14989 H2 TIP3W4985 46.903 15.860 53.207 0.00 0.00 WT1 +ATOM 14990 OH2 TIP3W4986 42.179 42.601 64.461 0.00 0.00 WT1 +ATOM 14991 H1 TIP3W4986 42.431 43.391 64.940 0.00 0.00 WT1 +ATOM 14992 H2 TIP3W4986 42.418 42.785 63.553 0.00 0.00 WT1 +ATOM 14993 OH2 TIP3W4987 31.918 32.799 23.564 0.00 0.00 WT1 +ATOM 14994 H1 TIP3W4987 32.420 33.541 23.899 0.00 0.00 WT1 +ATOM 14995 H2 TIP3W4987 32.577 32.134 23.363 0.00 0.00 WT1 +ATOM 14996 OH2 TIP3W4988 8.526 36.318 57.318 0.00 0.00 WT1 +ATOM 14997 H1 TIP3W4988 8.118 37.180 57.400 0.00 0.00 WT1 +ATOM 14998 H2 TIP3W4988 8.756 36.076 58.215 0.00 0.00 WT1 +ATOM 14999 OH2 TIP3W4990 18.807 69.279 27.033 0.00 0.00 WT1 +ATOM 15000 H1 TIP3W4990 18.567 68.545 26.467 0.00 0.00 WT1 +ATOM 15001 H2 TIP3W4990 18.416 70.045 26.613 0.00 0.00 WT1 +ATOM 15002 OH2 TIP3W4991 70.090 45.177 21.479 0.00 0.00 WT1 +ATOM 15003 H1 TIP3W4991 70.870 45.605 21.125 0.00 0.00 WT1 +ATOM 15004 H2 TIP3W4991 70.344 44.259 21.577 0.00 0.00 WT1 +ATOM 15005 OH2 TIP3W4992 65.620 39.351 33.285 0.00 0.00 WT1 +ATOM 15006 H1 TIP3W4992 65.234 39.084 32.451 0.00 0.00 WT1 +ATOM 15007 H2 TIP3W4992 66.552 39.459 33.094 0.00 0.00 WT1 +ATOM 15008 OH2 TIP3W4993 23.244 45.933 50.916 0.00 0.00 WT1 +ATOM 15009 H1 TIP3W4993 23.127 46.880 50.998 0.00 0.00 WT1 +ATOM 15010 H2 TIP3W4993 23.165 45.603 51.811 0.00 0.00 WT1 +ATOM 15011 OH2 TIP3W4994 34.705 16.256 45.508 0.00 0.00 WT1 +ATOM 15012 H1 TIP3W4994 35.074 15.644 46.145 0.00 0.00 WT1 +ATOM 15013 H2 TIP3W4994 33.922 15.816 45.179 0.00 0.00 WT1 +ATOM 15014 OH2 TIP3W4995 40.285 49.038 53.111 0.00 0.00 WT1 +ATOM 15015 H1 TIP3W4995 39.860 49.150 52.261 0.00 0.00 WT1 +ATOM 15016 H2 TIP3W4995 40.882 49.783 53.182 0.00 0.00 WT1 +ATOM 15017 OH2 TIP3W4996 7.797 36.611 4.710 0.00 0.00 WT1 +ATOM 15018 H1 TIP3W4996 7.903 35.705 5.001 0.00 0.00 WT1 +ATOM 15019 H2 TIP3W4996 8.691 36.925 4.575 0.00 0.00 WT1 +ATOM 15020 OH2 TIP3W4997 52.524 38.830 27.309 0.00 0.00 WT1 +ATOM 15021 H1 TIP3W4997 51.813 39.233 26.811 0.00 0.00 WT1 +ATOM 15022 H2 TIP3W4997 53.260 38.804 26.698 0.00 0.00 WT1 +ATOM 15023 OH2 TIP3W4998 30.558 42.024 60.306 0.00 0.00 WT1 +ATOM 15024 H1 TIP3W4998 30.751 41.089 60.230 0.00 0.00 WT1 +ATOM 15025 H2 TIP3W4998 30.380 42.157 61.237 0.00 0.00 WT1 +ATOM 15026 OH2 TIP3W4999 15.583 42.810 59.231 0.00 0.00 WT1 +ATOM 15027 H1 TIP3W4999 16.514 42.699 59.423 0.00 0.00 WT1 +ATOM 15028 H2 TIP3W4999 15.534 42.819 58.276 0.00 0.00 WT1 +ATOM 15029 OH2 TIP3W5000 54.874 13.678 46.843 0.00 0.00 WT1 +ATOM 15030 H1 TIP3W5000 54.464 13.788 45.984 0.00 0.00 WT1 +ATOM 15031 H2 TIP3W5000 55.693 13.217 46.660 0.00 0.00 WT1 +ATOM 15032 OH2 TIP3W5001 52.357 23.924 34.864 0.00 0.00 WT1 +ATOM 15033 H1 TIP3W5001 52.249 24.372 34.025 0.00 0.00 WT1 +ATOM 15034 H2 TIP3W5001 51.899 23.091 34.752 0.00 0.00 WT1 +ATOM 15035 OH2 TIP3W5002 35.671 52.694 59.759 0.00 0.00 WT1 +ATOM 15036 H1 TIP3W5002 34.823 52.396 60.088 0.00 0.00 WT1 +ATOM 15037 H2 TIP3W5002 36.134 53.007 60.536 0.00 0.00 WT1 +ATOM 15038 OH2 TIP3W5003 65.514 44.014 54.568 0.00 0.00 WT1 +ATOM 15039 H1 TIP3W5003 65.770 43.733 53.690 0.00 0.00 WT1 +ATOM 15040 H2 TIP3W5003 66.343 44.173 55.020 0.00 0.00 WT1 +ATOM 15041 OH2 TIP3W5004 55.666 9.124 32.464 0.00 0.00 WT1 +ATOM 15042 H1 TIP3W5004 56.302 9.500 31.855 0.00 0.00 WT1 +ATOM 15043 H2 TIP3W5004 54.906 8.917 31.920 0.00 0.00 WT1 +ATOM 15044 OH2 TIP3W5005 9.996 55.230 17.773 0.00 0.00 WT1 +ATOM 15045 H1 TIP3W5005 9.742 55.761 17.018 0.00 0.00 WT1 +ATOM 15046 H2 TIP3W5005 9.184 55.106 18.263 0.00 0.00 WT1 +ATOM 15047 OH2 TIP3W5006 24.041 41.844 17.592 0.00 0.00 WT1 +ATOM 15048 H1 TIP3W5006 23.619 42.687 17.760 0.00 0.00 WT1 +ATOM 15049 H2 TIP3W5006 24.459 41.951 16.738 0.00 0.00 WT1 +ATOM 15050 OH2 TIP3W5007 31.720 16.428 34.504 0.00 0.00 WT1 +ATOM 15051 H1 TIP3W5007 32.643 16.684 34.516 0.00 0.00 WT1 +ATOM 15052 H2 TIP3W5007 31.252 17.201 34.818 0.00 0.00 WT1 +ATOM 15053 OH2 TIP3W5008 47.530 18.773 46.098 0.00 0.00 WT1 +ATOM 15054 H1 TIP3W5008 47.148 18.666 45.227 0.00 0.00 WT1 +ATOM 15055 H2 TIP3W5008 48.191 18.084 46.157 0.00 0.00 WT1 +ATOM 15056 OH2 TIP3W5009 57.876 5.510 25.260 0.00 0.00 WT1 +ATOM 15057 H1 TIP3W5009 57.047 5.596 24.790 0.00 0.00 WT1 +ATOM 15058 H2 TIP3W5009 57.906 4.593 25.530 0.00 0.00 WT1 +ATOM 15059 OH2 TIP3W5010 19.074 22.011 69.868 0.00 0.00 WT1 +ATOM 15060 H1 TIP3W5010 19.769 21.355 69.924 0.00 0.00 WT1 +ATOM 15061 H2 TIP3W5010 18.272 21.529 70.065 0.00 0.00 WT1 +ATOM 15062 OH2 TIP3W5011 15.329 43.131 30.797 0.00 0.00 WT1 +ATOM 15063 H1 TIP3W5011 14.871 43.971 30.812 0.00 0.00 WT1 +ATOM 15064 H2 TIP3W5011 14.959 42.643 31.532 0.00 0.00 WT1 +ATOM 15065 OH2 TIP3W5012 55.050 62.358 11.012 0.00 0.00 WT1 +ATOM 15066 H1 TIP3W5012 55.914 62.138 10.665 0.00 0.00 WT1 +ATOM 15067 H2 TIP3W5012 54.591 61.520 11.062 0.00 0.00 WT1 +ATOM 15068 OH2 TIP3W5013 30.187 40.956 7.092 0.00 0.00 WT1 +ATOM 15069 H1 TIP3W5013 30.999 40.535 6.811 0.00 0.00 WT1 +ATOM 15070 H2 TIP3W5013 30.023 40.603 7.966 0.00 0.00 WT1 +ATOM 15071 OH2 TIP3W5014 23.906 15.703 65.397 0.00 0.00 WT1 +ATOM 15072 H1 TIP3W5014 24.402 14.988 64.997 0.00 0.00 WT1 +ATOM 15073 H2 TIP3W5014 23.007 15.566 65.100 0.00 0.00 WT1 +ATOM 15074 OH2 TIP3W5015 17.957 65.127 35.077 0.00 0.00 WT1 +ATOM 15075 H1 TIP3W5015 17.187 65.590 35.408 0.00 0.00 WT1 +ATOM 15076 H2 TIP3W5015 17.599 64.407 34.557 0.00 0.00 WT1 +ATOM 15077 OH2 TIP3W5016 67.226 14.477 43.790 0.00 0.00 WT1 +ATOM 15078 H1 TIP3W5016 66.865 14.296 44.657 0.00 0.00 WT1 +ATOM 15079 H2 TIP3W5016 67.332 15.428 43.767 0.00 0.00 WT1 +ATOM 15080 OH2 TIP3W5017 48.665 15.957 62.498 0.00 0.00 WT1 +ATOM 15081 H1 TIP3W5017 48.762 15.022 62.675 0.00 0.00 WT1 +ATOM 15082 H2 TIP3W5017 48.006 16.253 63.126 0.00 0.00 WT1 +ATOM 15083 OH2 TIP3W5018 51.699 2.355 18.154 0.00 0.00 WT1 +ATOM 15084 H1 TIP3W5018 51.507 3.292 18.190 0.00 0.00 WT1 +ATOM 15085 H2 TIP3W5018 50.896 1.934 18.461 0.00 0.00 WT1 +ATOM 15086 OH2 TIP3W5019 37.726 10.764 44.283 0.00 0.00 WT1 +ATOM 15087 H1 TIP3W5019 38.390 10.237 43.838 0.00 0.00 WT1 +ATOM 15088 H2 TIP3W5019 37.826 11.640 43.910 0.00 0.00 WT1 +ATOM 15089 OH2 TIP3W5020 9.088 28.165 12.421 0.00 0.00 WT1 +ATOM 15090 H1 TIP3W5020 8.441 28.754 12.032 0.00 0.00 WT1 +ATOM 15091 H2 TIP3W5020 9.054 27.378 11.877 0.00 0.00 WT1 +ATOM 15092 OH2 TIP3W5021 38.912 20.467 9.397 0.00 0.00 WT1 +ATOM 15093 H1 TIP3W5021 38.999 19.863 10.135 0.00 0.00 WT1 +ATOM 15094 H2 TIP3W5021 38.164 20.133 8.901 0.00 0.00 WT1 +ATOM 15095 OH2 TIP3W5022 70.172 42.727 43.745 0.00 0.00 WT1 +ATOM 15096 H1 TIP3W5022 69.681 43.003 42.971 0.00 0.00 WT1 +ATOM 15097 H2 TIP3W5022 70.417 43.545 44.178 0.00 0.00 WT1 +ATOM 15098 OH2 TIP3W5023 7.689 55.907 18.812 0.00 0.00 WT1 +ATOM 15099 H1 TIP3W5023 7.368 55.377 19.542 0.00 0.00 WT1 +ATOM 15100 H2 TIP3W5023 6.938 55.985 18.224 0.00 0.00 WT1 +ATOM 15101 OH2 TIP3W5025 52.274 61.104 39.028 0.00 0.00 WT1 +ATOM 15102 H1 TIP3W5025 52.192 60.713 38.158 0.00 0.00 WT1 +ATOM 15103 H2 TIP3W5025 51.430 61.528 39.181 0.00 0.00 WT1 +ATOM 15104 OH2 TIP3W5031 52.983 48.365 68.246 0.00 0.00 WT1 +ATOM 15105 H1 TIP3W5031 53.497 48.125 67.474 0.00 0.00 WT1 +ATOM 15106 H2 TIP3W5031 52.117 47.992 68.082 0.00 0.00 WT1 +ATOM 15107 OH2 TIP3W5033 6.868 26.135 48.219 0.00 0.00 WT1 +ATOM 15108 H1 TIP3W5033 7.411 25.777 47.517 0.00 0.00 WT1 +ATOM 15109 H2 TIP3W5033 6.783 25.417 48.846 0.00 0.00 WT1 +ATOM 15110 OH2 TIP3W5034 48.404 33.093 28.835 0.00 0.00 WT1 +ATOM 15111 H1 TIP3W5034 49.296 32.967 29.159 0.00 0.00 WT1 +ATOM 15112 H2 TIP3W5034 48.482 33.020 27.884 0.00 0.00 WT1 +ATOM 15113 OH2 TIP3W5035 6.711 39.008 29.703 0.00 0.00 WT1 +ATOM 15114 H1 TIP3W5035 6.020 39.580 29.369 0.00 0.00 WT1 +ATOM 15115 H2 TIP3W5035 7.091 38.608 28.921 0.00 0.00 WT1 +ATOM 15116 OH2 TIP3W5036 27.069 3.623 34.212 0.00 0.00 WT1 +ATOM 15117 H1 TIP3W5036 26.514 3.269 34.908 0.00 0.00 WT1 +ATOM 15118 H2 TIP3W5036 27.932 3.243 34.377 0.00 0.00 WT1 +ATOM 15119 OH2 TIP3W5037 27.293 10.400 58.505 0.00 0.00 WT1 +ATOM 15120 H1 TIP3W5037 26.409 10.669 58.755 0.00 0.00 WT1 +ATOM 15121 H2 TIP3W5037 27.547 11.017 57.819 0.00 0.00 WT1 +ATOM 15122 OH2 TIP3W5038 54.075 4.572 4.470 0.00 0.00 WT1 +ATOM 15123 H1 TIP3W5038 54.507 4.984 3.722 0.00 0.00 WT1 +ATOM 15124 H2 TIP3W5038 54.342 5.101 5.222 0.00 0.00 WT1 +ATOM 15125 OH2 TIP3W5039 51.582 55.214 23.048 0.00 0.00 WT1 +ATOM 15126 H1 TIP3W5039 51.772 55.098 22.117 0.00 0.00 WT1 +ATOM 15127 H2 TIP3W5039 50.930 54.541 23.246 0.00 0.00 WT1 +ATOM 15128 OH2 TIP3W5040 68.421 55.216 19.365 0.00 0.00 WT1 +ATOM 15129 H1 TIP3W5040 67.944 55.045 18.553 0.00 0.00 WT1 +ATOM 15130 H2 TIP3W5040 67.755 55.539 19.971 0.00 0.00 WT1 +ATOM 15131 OH2 TIP3W5041 10.733 63.346 47.543 0.00 0.00 WT1 +ATOM 15132 H1 TIP3W5041 11.034 64.229 47.326 0.00 0.00 WT1 +ATOM 15133 H2 TIP3W5041 10.153 63.106 46.821 0.00 0.00 WT1 +ATOM 15134 OH2 TIP3W5043 53.225 10.427 27.577 0.00 0.00 WT1 +ATOM 15135 H1 TIP3W5043 52.503 9.843 27.347 0.00 0.00 WT1 +ATOM 15136 H2 TIP3W5043 53.205 10.468 28.533 0.00 0.00 WT1 +ATOM 15137 OH2 TIP3W5044 13.594 30.252 3.524 0.00 0.00 WT1 +ATOM 15138 H1 TIP3W5044 13.387 29.351 3.276 0.00 0.00 WT1 +ATOM 15139 H2 TIP3W5044 13.840 30.676 2.702 0.00 0.00 WT1 +ATOM 15140 OH2 TIP3W5045 18.191 35.237 8.006 0.00 0.00 WT1 +ATOM 15141 H1 TIP3W5045 18.983 35.634 7.645 0.00 0.00 WT1 +ATOM 15142 H2 TIP3W5045 18.255 35.387 8.949 0.00 0.00 WT1 +ATOM 15143 OH2 TIP3W5046 43.941 67.723 37.495 0.00 0.00 WT1 +ATOM 15144 H1 TIP3W5046 43.162 67.198 37.313 0.00 0.00 WT1 +ATOM 15145 H2 TIP3W5046 43.740 68.585 37.130 0.00 0.00 WT1 +ATOM 15146 OH2 TIP3W5048 58.538 22.821 11.803 0.00 0.00 WT1 +ATOM 15147 H1 TIP3W5048 58.977 22.361 12.519 0.00 0.00 WT1 +ATOM 15148 H2 TIP3W5048 58.479 22.172 11.102 0.00 0.00 WT1 +ATOM 15149 OH2 TIP3W5049 55.946 51.285 64.105 0.00 0.00 WT1 +ATOM 15150 H1 TIP3W5049 56.058 51.788 64.912 0.00 0.00 WT1 +ATOM 15151 H2 TIP3W5049 56.412 50.464 64.267 0.00 0.00 WT1 +ATOM 15152 OH2 TIP3W5051 32.924 64.589 65.435 0.00 0.00 WT1 +ATOM 15153 H1 TIP3W5051 32.383 64.297 66.169 0.00 0.00 WT1 +ATOM 15154 H2 TIP3W5051 32.445 65.330 65.064 0.00 0.00 WT1 +ATOM 15155 OH2 TIP3W5052 29.635 15.443 67.456 0.00 0.00 WT1 +ATOM 15156 H1 TIP3W5052 29.280 16.151 67.993 0.00 0.00 WT1 +ATOM 15157 H2 TIP3W5052 30.438 15.180 67.906 0.00 0.00 WT1 +ATOM 15158 OH2 TIP3W5057 43.195 51.848 14.278 0.00 0.00 WT1 +ATOM 15159 H1 TIP3W5057 43.795 52.267 14.894 0.00 0.00 WT1 +ATOM 15160 H2 TIP3W5057 42.910 52.557 13.701 0.00 0.00 WT1 +ATOM 15161 OH2 TIP3W5058 46.813 56.628 0.794 0.00 0.00 WT1 +ATOM 15162 H1 TIP3W5058 46.678 55.803 1.260 0.00 0.00 WT1 +ATOM 15163 H2 TIP3W5058 46.280 57.263 1.272 0.00 0.00 WT1 +ATOM 15164 OH2 TIP3W5059 20.809 37.683 38.592 0.00 0.00 WT1 +ATOM 15165 H1 TIP3W5059 20.807 38.436 38.000 0.00 0.00 WT1 +ATOM 15166 H2 TIP3W5059 20.911 36.925 38.016 0.00 0.00 WT1 +ATOM 15167 OH2 TIP3W5060 24.269 57.337 11.090 0.00 0.00 WT1 +ATOM 15168 H1 TIP3W5060 23.829 56.796 10.434 0.00 0.00 WT1 +ATOM 15169 H2 TIP3W5060 25.200 57.253 10.886 0.00 0.00 WT1 +ATOM 15170 OH2 TIP3W5061 3.334 26.793 65.482 0.00 0.00 WT1 +ATOM 15171 H1 TIP3W5061 3.675 27.643 65.204 0.00 0.00 WT1 +ATOM 15172 H2 TIP3W5061 3.293 26.851 66.436 0.00 0.00 WT1 +ATOM 15173 OH2 TIP3W5062 65.523 7.940 18.174 0.00 0.00 WT1 +ATOM 15174 H1 TIP3W5062 65.221 8.697 18.678 0.00 0.00 WT1 +ATOM 15175 H2 TIP3W5062 65.259 8.131 17.274 0.00 0.00 WT1 +ATOM 15176 OH2 TIP3W5063 14.939 29.856 9.868 0.00 0.00 WT1 +ATOM 15177 H1 TIP3W5063 15.772 30.206 10.183 0.00 0.00 WT1 +ATOM 15178 H2 TIP3W5063 14.543 29.450 10.639 0.00 0.00 WT1 +ATOM 15179 OH2 TIP3W5064 46.830 55.218 5.468 0.00 0.00 WT1 +ATOM 15180 H1 TIP3W5064 46.373 56.056 5.547 0.00 0.00 WT1 +ATOM 15181 H2 TIP3W5064 46.180 54.565 5.728 0.00 0.00 WT1 +ATOM 15182 OH2 TIP3W5065 1.575 46.738 3.634 0.00 0.00 WT1 +ATOM 15183 H1 TIP3W5065 0.908 47.353 3.330 0.00 0.00 WT1 +ATOM 15184 H2 TIP3W5065 2.165 47.269 4.170 0.00 0.00 WT1 +ATOM 15185 OH2 TIP3W5066 66.669 62.628 63.202 0.00 0.00 WT1 +ATOM 15186 H1 TIP3W5066 65.748 62.789 62.995 0.00 0.00 WT1 +ATOM 15187 H2 TIP3W5066 67.090 62.519 62.349 0.00 0.00 WT1 +ATOM 15188 OH2 TIP3W5068 56.955 68.879 65.276 0.00 0.00 WT1 +ATOM 15189 H1 TIP3W5068 57.170 69.504 65.969 0.00 0.00 WT1 +ATOM 15190 H2 TIP3W5068 56.804 68.053 65.736 0.00 0.00 WT1 +ATOM 15191 OH2 TIP3W5069 17.191 54.157 32.055 0.00 0.00 WT1 +ATOM 15192 H1 TIP3W5069 16.943 54.965 31.605 0.00 0.00 WT1 +ATOM 15193 H2 TIP3W5069 17.470 53.568 31.354 0.00 0.00 WT1 +ATOM 15194 OH2 TIP3W5070 61.486 18.822 51.416 0.00 0.00 WT1 +ATOM 15195 H1 TIP3W5070 61.705 19.749 51.326 0.00 0.00 WT1 +ATOM 15196 H2 TIP3W5070 62.145 18.368 50.891 0.00 0.00 WT1 +ATOM 15197 OH2 TIP3W5071 17.946 53.040 59.434 0.00 0.00 WT1 +ATOM 15198 H1 TIP3W5071 18.418 52.458 58.838 0.00 0.00 WT1 +ATOM 15199 H2 TIP3W5071 17.093 53.168 59.019 0.00 0.00 WT1 +ATOM 15200 OH2 TIP3W5072 34.524 48.311 27.817 0.00 0.00 WT1 +ATOM 15201 H1 TIP3W5072 35.243 48.019 27.258 0.00 0.00 WT1 +ATOM 15202 H2 TIP3W5072 33.929 48.769 27.223 0.00 0.00 WT1 +ATOM 15203 OH2 TIP3W5074 48.882 25.308 15.845 0.00 0.00 WT1 +ATOM 15204 H1 TIP3W5074 48.385 24.642 16.320 0.00 0.00 WT1 +ATOM 15205 H2 TIP3W5074 48.717 26.119 16.325 0.00 0.00 WT1 +ATOM 15206 OH2 TIP3W5076 50.052 41.671 20.566 0.00 0.00 WT1 +ATOM 15207 H1 TIP3W5076 49.621 40.818 20.520 0.00 0.00 WT1 +ATOM 15208 H2 TIP3W5076 49.353 42.280 20.805 0.00 0.00 WT1 +ATOM 15209 OH2 TIP3W5077 43.682 8.276 65.422 0.00 0.00 WT1 +ATOM 15210 H1 TIP3W5077 43.662 7.423 65.857 0.00 0.00 WT1 +ATOM 15211 H2 TIP3W5077 43.300 8.879 66.059 0.00 0.00 WT1 +ATOM 15212 OH2 TIP3W5078 16.036 58.410 45.207 0.00 0.00 WT1 +ATOM 15213 H1 TIP3W5078 15.285 58.600 44.644 0.00 0.00 WT1 +ATOM 15214 H2 TIP3W5078 16.793 58.463 44.623 0.00 0.00 WT1 +ATOM 15215 OH2 TIP3W5079 68.515 6.056 56.604 0.00 0.00 WT1 +ATOM 15216 H1 TIP3W5079 67.718 6.442 56.242 0.00 0.00 WT1 +ATOM 15217 H2 TIP3W5079 69.227 6.502 56.146 0.00 0.00 WT1 +ATOM 15218 OH2 TIP3W5080 62.995 60.263 70.371 0.00 0.00 WT1 +ATOM 15219 H1 TIP3W5080 62.406 59.536 70.574 0.00 0.00 WT1 +ATOM 15220 H2 TIP3W5080 63.324 60.068 69.494 0.00 0.00 WT1 +ATOM 15221 OH2 TIP3W5081 70.484 46.802 53.703 0.00 0.00 WT1 +ATOM 15222 H1 TIP3W5081 71.378 47.092 53.523 0.00 0.00 WT1 +ATOM 15223 H2 TIP3W5081 70.375 46.933 54.645 0.00 0.00 WT1 +ATOM 15224 OH2 TIP3W5082 41.125 53.647 12.872 0.00 0.00 WT1 +ATOM 15225 H1 TIP3W5082 40.209 53.396 12.986 0.00 0.00 WT1 +ATOM 15226 H2 TIP3W5082 41.237 53.724 11.925 0.00 0.00 WT1 +ATOM 15227 OH2 TIP3W5083 66.553 39.683 27.675 0.00 0.00 WT1 +ATOM 15228 H1 TIP3W5083 65.923 39.056 27.318 0.00 0.00 WT1 +ATOM 15229 H2 TIP3W5083 67.345 39.550 27.155 0.00 0.00 WT1 +ATOM 15230 OH2 TIP3W5084 50.913 56.161 60.377 0.00 0.00 WT1 +ATOM 15231 H1 TIP3W5084 49.957 56.202 60.379 0.00 0.00 WT1 +ATOM 15232 H2 TIP3W5084 51.159 56.228 61.300 0.00 0.00 WT1 +ATOM 15233 OH2 TIP3W5085 56.487 39.026 44.333 0.00 0.00 WT1 +ATOM 15234 H1 TIP3W5085 56.633 38.090 44.195 0.00 0.00 WT1 +ATOM 15235 H2 TIP3W5085 57.096 39.456 43.733 0.00 0.00 WT1 +ATOM 15236 OH2 TIP3W5088 66.861 45.183 39.472 0.00 0.00 WT1 +ATOM 15237 H1 TIP3W5088 66.166 45.709 39.077 0.00 0.00 WT1 +ATOM 15238 H2 TIP3W5088 66.618 44.278 39.275 0.00 0.00 WT1 +ATOM 15239 OH2 TIP3W5090 40.025 3.768 10.771 0.00 0.00 WT1 +ATOM 15240 H1 TIP3W5090 40.330 2.988 10.308 0.00 0.00 WT1 +ATOM 15241 H2 TIP3W5090 40.776 4.361 10.765 0.00 0.00 WT1 +ATOM 15242 OH2 TIP3W5091 37.463 32.280 18.411 0.00 0.00 WT1 +ATOM 15243 H1 TIP3W5091 38.188 32.902 18.352 0.00 0.00 WT1 +ATOM 15244 H2 TIP3W5091 36.693 32.783 18.143 0.00 0.00 WT1 +ATOM 15245 OH2 TIP3W5094 28.551 20.663 31.437 0.00 0.00 WT1 +ATOM 15246 H1 TIP3W5094 29.047 20.215 32.122 0.00 0.00 WT1 +ATOM 15247 H2 TIP3W5094 29.209 20.907 30.785 0.00 0.00 WT1 +ATOM 15248 OH2 TIP3W5096 67.012 22.584 39.077 0.00 0.00 WT1 +ATOM 15249 H1 TIP3W5096 66.135 22.338 38.782 0.00 0.00 WT1 +ATOM 15250 H2 TIP3W5096 67.026 23.540 39.017 0.00 0.00 WT1 +ATOM 15251 OH2 TIP3W5097 51.247 45.288 48.393 0.00 0.00 WT1 +ATOM 15252 H1 TIP3W5097 51.674 46.105 48.134 0.00 0.00 WT1 +ATOM 15253 H2 TIP3W5097 51.344 45.258 49.345 0.00 0.00 WT1 +ATOM 15254 OH2 TIP3W5098 17.155 9.989 54.952 0.00 0.00 WT1 +ATOM 15255 H1 TIP3W5098 16.710 9.748 54.140 0.00 0.00 WT1 +ATOM 15256 H2 TIP3W5098 16.732 9.455 55.625 0.00 0.00 WT1 +ATOM 15257 OH2 TIP3W5100 51.440 46.657 2.027 0.00 0.00 WT1 +ATOM 15258 H1 TIP3W5100 51.157 45.760 1.854 0.00 0.00 WT1 +ATOM 15259 H2 TIP3W5100 50.626 47.154 2.108 0.00 0.00 WT1 +ATOM 15260 OH2 TIP3W5101 12.800 4.388 31.905 0.00 0.00 WT1 +ATOM 15261 H1 TIP3W5101 13.369 4.791 31.248 0.00 0.00 WT1 +ATOM 15262 H2 TIP3W5101 12.076 4.018 31.400 0.00 0.00 WT1 +ATOM 15263 OH2 TIP3W5102 49.045 47.895 58.265 0.00 0.00 WT1 +ATOM 15264 H1 TIP3W5102 48.676 48.204 57.438 0.00 0.00 WT1 +ATOM 15265 H2 TIP3W5102 49.054 46.941 58.182 0.00 0.00 WT1 +ATOM 15266 OH2 TIP3W5103 13.727 66.136 29.669 0.00 0.00 WT1 +ATOM 15267 H1 TIP3W5103 13.681 65.730 30.535 0.00 0.00 WT1 +ATOM 15268 H2 TIP3W5103 12.817 66.182 29.377 0.00 0.00 WT1 +ATOM 15269 OH2 TIP3W5104 31.983 18.534 49.859 0.00 0.00 WT1 +ATOM 15270 H1 TIP3W5104 31.227 18.883 50.331 0.00 0.00 WT1 +ATOM 15271 H2 TIP3W5104 31.759 17.619 49.689 0.00 0.00 WT1 +ATOM 15272 OH2 TIP3W5105 41.900 23.650 63.184 0.00 0.00 WT1 +ATOM 15273 H1 TIP3W5105 41.429 23.171 63.866 0.00 0.00 WT1 +ATOM 15274 H2 TIP3W5105 41.403 23.477 62.384 0.00 0.00 WT1 +ATOM 15275 OH2 TIP3W5106 30.191 42.786 12.511 0.00 0.00 WT1 +ATOM 15276 H1 TIP3W5106 30.849 43.340 12.091 0.00 0.00 WT1 +ATOM 15277 H2 TIP3W5106 30.647 41.963 12.686 0.00 0.00 WT1 +ATOM 15278 OH2 TIP3W5107 45.760 3.029 48.308 0.00 0.00 WT1 +ATOM 15279 H1 TIP3W5107 44.950 3.253 48.766 0.00 0.00 WT1 +ATOM 15280 H2 TIP3W5107 45.654 2.108 48.069 0.00 0.00 WT1 +ATOM 15281 OH2 TIP3W5108 37.052 36.746 3.196 0.00 0.00 WT1 +ATOM 15282 H1 TIP3W5108 37.350 37.119 2.367 0.00 0.00 WT1 +ATOM 15283 H2 TIP3W5108 36.111 36.618 3.077 0.00 0.00 WT1 +ATOM 15284 OH2 TIP3W5109 26.076 34.892 13.037 0.00 0.00 WT1 +ATOM 15285 H1 TIP3W5109 25.957 35.751 12.634 0.00 0.00 WT1 +ATOM 15286 H2 TIP3W5109 26.490 34.362 12.355 0.00 0.00 WT1 +ATOM 15287 OH2 TIP3W5110 34.473 26.373 31.473 0.00 0.00 WT1 +ATOM 15288 H1 TIP3W5110 33.854 25.745 31.845 0.00 0.00 WT1 +ATOM 15289 H2 TIP3W5110 35.135 26.490 32.154 0.00 0.00 WT1 +ATOM 15290 OH2 TIP3W5111 5.853 39.654 16.726 0.00 0.00 WT1 +ATOM 15291 H1 TIP3W5111 5.969 39.878 17.650 0.00 0.00 WT1 +ATOM 15292 H2 TIP3W5111 6.609 40.046 16.288 0.00 0.00 WT1 +ATOM 15293 OH2 TIP3W5113 1.435 26.776 50.385 0.00 0.00 WT1 +ATOM 15294 H1 TIP3W5113 1.143 27.376 49.699 0.00 0.00 WT1 +ATOM 15295 H2 TIP3W5113 2.381 26.914 50.438 0.00 0.00 WT1 +ATOM 15296 OH2 TIP3W5114 9.222 11.442 31.554 0.00 0.00 WT1 +ATOM 15297 H1 TIP3W5114 9.890 12.044 31.883 0.00 0.00 WT1 +ATOM 15298 H2 TIP3W5114 8.963 11.810 30.708 0.00 0.00 WT1 +ATOM 15299 OH2 TIP3W5115 58.685 4.660 33.595 0.00 0.00 WT1 +ATOM 15300 H1 TIP3W5115 58.691 4.370 34.507 0.00 0.00 WT1 +ATOM 15301 H2 TIP3W5115 58.443 5.585 33.639 0.00 0.00 WT1 +ATOM 15302 OH2 TIP3W5122 64.604 25.973 12.936 0.00 0.00 WT1 +ATOM 15303 H1 TIP3W5122 64.324 25.371 12.247 0.00 0.00 WT1 +ATOM 15304 H2 TIP3W5122 64.325 25.555 13.750 0.00 0.00 WT1 +ATOM 15305 OH2 TIP3W5123 59.280 15.620 28.896 0.00 0.00 WT1 +ATOM 15306 H1 TIP3W5123 58.365 15.719 28.633 0.00 0.00 WT1 +ATOM 15307 H2 TIP3W5123 59.291 15.859 29.823 0.00 0.00 WT1 +ATOM 15308 OH2 TIP3W5124 55.074 14.423 24.936 0.00 0.00 WT1 +ATOM 15309 H1 TIP3W5124 54.387 14.325 25.595 0.00 0.00 WT1 +ATOM 15310 H2 TIP3W5124 54.755 13.929 24.181 0.00 0.00 WT1 +ATOM 15311 OH2 TIP3W5126 62.536 59.591 61.649 0.00 0.00 WT1 +ATOM 15312 H1 TIP3W5126 61.965 59.091 61.066 0.00 0.00 WT1 +ATOM 15313 H2 TIP3W5126 62.210 59.396 62.528 0.00 0.00 WT1 +ATOM 15314 OH2 TIP3W5127 11.828 40.990 53.262 0.00 0.00 WT1 +ATOM 15315 H1 TIP3W5127 10.872 40.972 53.216 0.00 0.00 WT1 +ATOM 15316 H2 TIP3W5127 12.109 41.131 52.357 0.00 0.00 WT1 +ATOM 15317 OH2 TIP3W5128 29.916 40.204 9.787 0.00 0.00 WT1 +ATOM 15318 H1 TIP3W5128 29.280 39.499 9.910 0.00 0.00 WT1 +ATOM 15319 H2 TIP3W5128 29.396 41.006 9.832 0.00 0.00 WT1 +ATOM 15320 OH2 TIP3W5129 17.548 45.116 33.778 0.00 0.00 WT1 +ATOM 15321 H1 TIP3W5129 16.646 45.333 34.014 0.00 0.00 WT1 +ATOM 15322 H2 TIP3W5129 17.715 45.619 32.981 0.00 0.00 WT1 +ATOM 15323 OH2 TIP3W5130 48.709 31.976 59.859 0.00 0.00 WT1 +ATOM 15324 H1 TIP3W5130 48.564 31.247 59.257 0.00 0.00 WT1 +ATOM 15325 H2 TIP3W5130 48.936 31.560 60.691 0.00 0.00 WT1 +ATOM 15326 OH2 TIP3W5131 19.101 32.215 68.534 0.00 0.00 WT1 +ATOM 15327 H1 TIP3W5131 18.602 32.914 68.957 0.00 0.00 WT1 +ATOM 15328 H2 TIP3W5131 18.549 31.438 68.623 0.00 0.00 WT1 +ATOM 15329 OH2 TIP3W5132 3.035 9.441 60.167 0.00 0.00 WT1 +ATOM 15330 H1 TIP3W5132 2.563 9.680 60.964 0.00 0.00 WT1 +ATOM 15331 H2 TIP3W5132 2.839 10.147 59.551 0.00 0.00 WT1 +ATOM 15332 OH2 TIP3W5133 41.362 59.771 53.567 0.00 0.00 WT1 +ATOM 15333 H1 TIP3W5133 41.635 58.853 53.572 0.00 0.00 WT1 +ATOM 15334 H2 TIP3W5133 40.406 59.737 53.587 0.00 0.00 WT1 +ATOM 15335 OH2 TIP3W5134 67.465 6.126 52.850 0.00 0.00 WT1 +ATOM 15336 H1 TIP3W5134 66.706 5.544 52.814 0.00 0.00 WT1 +ATOM 15337 H2 TIP3W5134 67.625 6.255 53.785 0.00 0.00 WT1 +ATOM 15338 OH2 TIP3W5136 53.610 53.208 42.943 0.00 0.00 WT1 +ATOM 15339 H1 TIP3W5136 54.328 53.842 42.934 0.00 0.00 WT1 +ATOM 15340 H2 TIP3W5136 53.393 53.078 42.021 0.00 0.00 WT1 +ATOM 15341 OH2 TIP3W5138 19.596 45.877 48.791 0.00 0.00 WT1 +ATOM 15342 H1 TIP3W5138 18.878 46.367 49.193 0.00 0.00 WT1 +ATOM 15343 H2 TIP3W5138 19.401 45.893 47.854 0.00 0.00 WT1 +ATOM 15344 OH2 TIP3W5139 29.648 1.942 67.296 0.00 0.00 WT1 +ATOM 15345 H1 TIP3W5139 29.239 2.807 67.328 0.00 0.00 WT1 +ATOM 15346 H2 TIP3W5139 30.577 2.110 67.454 0.00 0.00 WT1 +ATOM 15347 OH2 TIP3W5141 44.494 52.040 10.799 0.00 0.00 WT1 +ATOM 15348 H1 TIP3W5141 44.140 52.692 11.404 0.00 0.00 WT1 +ATOM 15349 H2 TIP3W5141 45.009 52.549 10.173 0.00 0.00 WT1 +ATOM 15350 OH2 TIP3W5142 16.743 36.700 54.190 0.00 0.00 WT1 +ATOM 15351 H1 TIP3W5142 16.161 36.165 54.729 0.00 0.00 WT1 +ATOM 15352 H2 TIP3W5142 16.742 36.269 53.335 0.00 0.00 WT1 +ATOM 15353 OH2 TIP3W5143 10.544 27.537 17.176 0.00 0.00 WT1 +ATOM 15354 H1 TIP3W5143 10.819 26.838 17.769 0.00 0.00 WT1 +ATOM 15355 H2 TIP3W5143 10.015 28.120 17.721 0.00 0.00 WT1 +ATOM 15356 OH2 TIP3W5144 2.852 61.355 28.040 0.00 0.00 WT1 +ATOM 15357 H1 TIP3W5144 2.933 62.089 28.649 0.00 0.00 WT1 +ATOM 15358 H2 TIP3W5144 2.227 61.656 27.381 0.00 0.00 WT1 +ATOM 15359 OH2 TIP3W5145 48.588 55.640 64.604 0.00 0.00 WT1 +ATOM 15360 H1 TIP3W5145 49.196 56.166 65.123 0.00 0.00 WT1 +ATOM 15361 H2 TIP3W5145 49.145 55.176 63.979 0.00 0.00 WT1 +ATOM 15362 OH2 TIP3W5146 56.086 67.704 59.894 0.00 0.00 WT1 +ATOM 15363 H1 TIP3W5146 56.789 67.125 59.602 0.00 0.00 WT1 +ATOM 15364 H2 TIP3W5146 56.398 68.060 60.726 0.00 0.00 WT1 +ATOM 15365 OH2 TIP3W5147 48.076 52.042 53.218 0.00 0.00 WT1 +ATOM 15366 H1 TIP3W5147 47.379 51.512 53.604 0.00 0.00 WT1 +ATOM 15367 H2 TIP3W5147 48.769 52.043 53.878 0.00 0.00 WT1 +ATOM 15368 OH2 TIP3W5148 67.875 52.575 14.419 0.00 0.00 WT1 +ATOM 15369 H1 TIP3W5148 67.216 52.065 13.948 0.00 0.00 WT1 +ATOM 15370 H2 TIP3W5148 68.319 51.937 14.977 0.00 0.00 WT1 +ATOM 15371 OH2 TIP3W5149 6.943 15.658 10.570 0.00 0.00 WT1 +ATOM 15372 H1 TIP3W5149 6.721 16.565 10.360 0.00 0.00 WT1 +ATOM 15373 H2 TIP3W5149 7.725 15.475 10.050 0.00 0.00 WT1 +ATOM 15374 OH2 TIP3W5150 14.818 8.557 58.084 0.00 0.00 WT1 +ATOM 15375 H1 TIP3W5150 14.174 7.849 58.061 0.00 0.00 WT1 +ATOM 15376 H2 TIP3W5150 14.606 9.098 57.323 0.00 0.00 WT1 +ATOM 15377 OH2 TIP3W5151 67.140 22.683 52.542 0.00 0.00 WT1 +ATOM 15378 H1 TIP3W5151 67.230 21.867 52.049 0.00 0.00 WT1 +ATOM 15379 H2 TIP3W5151 68.031 22.893 52.823 0.00 0.00 WT1 +ATOM 15380 OH2 TIP3W5152 44.734 27.300 55.073 0.00 0.00 WT1 +ATOM 15381 H1 TIP3W5152 43.887 27.649 54.796 0.00 0.00 WT1 +ATOM 15382 H2 TIP3W5152 44.981 27.840 55.824 0.00 0.00 WT1 +ATOM 15383 OH2 TIP3W5154 36.211 49.045 42.846 0.00 0.00 WT1 +ATOM 15384 H1 TIP3W5154 36.155 48.863 43.784 0.00 0.00 WT1 +ATOM 15385 H2 TIP3W5154 36.212 50.001 42.787 0.00 0.00 WT1 +ATOM 15386 OH2 TIP3W5155 25.847 52.339 57.385 0.00 0.00 WT1 +ATOM 15387 H1 TIP3W5155 26.145 53.234 57.546 0.00 0.00 WT1 +ATOM 15388 H2 TIP3W5155 25.520 52.353 56.485 0.00 0.00 WT1 +ATOM 15389 OH2 TIP3W5156 47.216 69.073 19.033 0.00 0.00 WT1 +ATOM 15390 H1 TIP3W5156 47.036 69.238 18.107 0.00 0.00 WT1 +ATOM 15391 H2 TIP3W5156 47.608 69.886 19.350 0.00 0.00 WT1 +ATOM 15392 OH2 TIP3W5159 21.787 23.681 19.265 0.00 0.00 WT1 +ATOM 15393 H1 TIP3W5159 22.060 24.447 19.770 0.00 0.00 WT1 +ATOM 15394 H2 TIP3W5159 21.041 23.987 18.749 0.00 0.00 WT1 +ATOM 15395 OH2 TIP3W5160 50.385 29.235 7.534 0.00 0.00 WT1 +ATOM 15396 H1 TIP3W5160 50.700 30.132 7.420 0.00 0.00 WT1 +ATOM 15397 H2 TIP3W5160 51.162 28.690 7.406 0.00 0.00 WT1 +ATOM 15398 OH2 TIP3W5162 1.845 8.268 8.171 0.00 0.00 WT1 +ATOM 15399 H1 TIP3W5162 1.942 8.905 8.879 0.00 0.00 WT1 +ATOM 15400 H2 TIP3W5162 2.728 8.166 7.817 0.00 0.00 WT1 +ATOM 15401 OH2 TIP3W5163 11.242 28.939 5.217 0.00 0.00 WT1 +ATOM 15402 H1 TIP3W5163 10.907 29.769 4.878 0.00 0.00 WT1 +ATOM 15403 H2 TIP3W5163 12.092 28.831 4.790 0.00 0.00 WT1 +ATOM 15404 OH2 TIP3W5164 52.091 15.379 16.145 0.00 0.00 WT1 +ATOM 15405 H1 TIP3W5164 52.113 16.260 16.517 0.00 0.00 WT1 +ATOM 15406 H2 TIP3W5164 52.885 15.323 15.614 0.00 0.00 WT1 +ATOM 15407 OH2 TIP3W5165 61.927 12.054 17.440 0.00 0.00 WT1 +ATOM 15408 H1 TIP3W5165 62.654 12.626 17.195 0.00 0.00 WT1 +ATOM 15409 H2 TIP3W5165 61.686 12.337 18.322 0.00 0.00 WT1 +ATOM 15410 OH2 TIP3W5166 52.923 10.511 55.865 0.00 0.00 WT1 +ATOM 15411 H1 TIP3W5166 53.492 9.819 55.528 0.00 0.00 WT1 +ATOM 15412 H2 TIP3W5166 52.169 10.510 55.276 0.00 0.00 WT1 +ATOM 15413 OH2 TIP3W5167 2.698 68.605 64.162 0.00 0.00 WT1 +ATOM 15414 H1 TIP3W5167 3.472 68.986 64.576 0.00 0.00 WT1 +ATOM 15415 H2 TIP3W5167 2.421 67.912 64.760 0.00 0.00 WT1 +ATOM 15416 OH2 TIP3W5168 28.632 42.924 9.631 0.00 0.00 WT1 +ATOM 15417 H1 TIP3W5168 28.674 43.613 10.293 0.00 0.00 WT1 +ATOM 15418 H2 TIP3W5168 28.943 43.343 8.828 0.00 0.00 WT1 +ATOM 15419 OH2 TIP3W5169 39.518 63.487 4.665 0.00 0.00 WT1 +ATOM 15420 H1 TIP3W5169 40.343 63.619 4.199 0.00 0.00 WT1 +ATOM 15421 H2 TIP3W5169 39.238 62.607 4.413 0.00 0.00 WT1 +ATOM 15422 OH2 TIP3W5170 65.913 44.097 32.267 0.00 0.00 WT1 +ATOM 15423 H1 TIP3W5170 66.031 43.704 31.403 0.00 0.00 WT1 +ATOM 15424 H2 TIP3W5170 66.801 44.184 32.614 0.00 0.00 WT1 +ATOM 15425 OH2 TIP3W5171 62.197 37.409 26.247 0.00 0.00 WT1 +ATOM 15426 H1 TIP3W5171 61.962 36.541 25.919 0.00 0.00 WT1 +ATOM 15427 H2 TIP3W5171 61.435 37.954 26.054 0.00 0.00 WT1 +ATOM 15428 OH2 TIP3W5172 47.313 60.453 52.884 0.00 0.00 WT1 +ATOM 15429 H1 TIP3W5172 48.215 60.703 52.683 0.00 0.00 WT1 +ATOM 15430 H2 TIP3W5172 47.054 59.885 52.158 0.00 0.00 WT1 +ATOM 15431 OH2 TIP3W5173 14.710 43.487 34.300 0.00 0.00 WT1 +ATOM 15432 H1 TIP3W5173 14.369 43.093 33.496 0.00 0.00 WT1 +ATOM 15433 H2 TIP3W5173 14.700 44.429 34.127 0.00 0.00 WT1 +ATOM 15434 OH2 TIP3W5174 49.610 29.580 10.106 0.00 0.00 WT1 +ATOM 15435 H1 TIP3W5174 49.431 28.667 10.331 0.00 0.00 WT1 +ATOM 15436 H2 TIP3W5174 49.843 29.558 9.178 0.00 0.00 WT1 +ATOM 15437 OH2 TIP3W5175 41.551 7.128 41.735 0.00 0.00 WT1 +ATOM 15438 H1 TIP3W5175 41.843 7.151 40.824 0.00 0.00 WT1 +ATOM 15439 H2 TIP3W5175 41.866 7.952 42.109 0.00 0.00 WT1 +ATOM 15440 OH2 TIP3W5178 33.488 19.964 26.273 0.00 0.00 WT1 +ATOM 15441 H1 TIP3W5178 33.128 19.216 25.796 0.00 0.00 WT1 +ATOM 15442 H2 TIP3W5178 32.920 20.696 26.036 0.00 0.00 WT1 +ATOM 15443 OH2 TIP3W5179 3.907 25.329 47.815 0.00 0.00 WT1 +ATOM 15444 H1 TIP3W5179 3.780 26.257 48.012 0.00 0.00 WT1 +ATOM 15445 H2 TIP3W5179 4.663 25.310 47.228 0.00 0.00 WT1 +ATOM 15446 OH2 TIP3W5180 68.818 42.534 50.654 0.00 0.00 WT1 +ATOM 15447 H1 TIP3W5180 69.604 42.336 50.144 0.00 0.00 WT1 +ATOM 15448 H2 TIP3W5180 69.088 43.233 51.250 0.00 0.00 WT1 +ATOM 15449 OH2 TIP3W5181 3.017 37.323 10.548 0.00 0.00 WT1 +ATOM 15450 H1 TIP3W5181 2.300 37.910 10.308 0.00 0.00 WT1 +ATOM 15451 H2 TIP3W5181 3.306 36.946 9.717 0.00 0.00 WT1 +ATOM 15452 OH2 TIP3W5182 34.533 19.921 40.609 0.00 0.00 WT1 +ATOM 15453 H1 TIP3W5182 34.850 19.140 40.156 0.00 0.00 WT1 +ATOM 15454 H2 TIP3W5182 34.315 19.616 41.490 0.00 0.00 WT1 +ATOM 15455 OH2 TIP3W5183 11.874 46.536 56.603 0.00 0.00 WT1 +ATOM 15456 H1 TIP3W5183 11.589 47.201 55.977 0.00 0.00 WT1 +ATOM 15457 H2 TIP3W5183 12.152 45.799 56.060 0.00 0.00 WT1 +ATOM 15458 OH2 TIP3W5184 3.104 63.361 63.475 0.00 0.00 WT1 +ATOM 15459 H1 TIP3W5184 3.481 64.213 63.695 0.00 0.00 WT1 +ATOM 15460 H2 TIP3W5184 2.509 63.543 62.748 0.00 0.00 WT1 +ATOM 15461 OH2 TIP3W5185 31.064 58.691 34.626 0.00 0.00 WT1 +ATOM 15462 H1 TIP3W5185 31.044 59.647 34.631 0.00 0.00 WT1 +ATOM 15463 H2 TIP3W5185 30.702 58.448 33.774 0.00 0.00 WT1 +ATOM 15464 OH2 TIP3W5186 9.250 47.987 29.009 0.00 0.00 WT1 +ATOM 15465 H1 TIP3W5186 9.106 47.328 29.687 0.00 0.00 WT1 +ATOM 15466 H2 TIP3W5186 8.427 48.474 28.969 0.00 0.00 WT1 +ATOM 15467 OH2 TIP3W5187 13.983 46.885 54.512 0.00 0.00 WT1 +ATOM 15468 H1 TIP3W5187 13.201 46.481 54.135 0.00 0.00 WT1 +ATOM 15469 H2 TIP3W5187 14.285 46.257 55.167 0.00 0.00 WT1 +ATOM 15470 OH2 TIP3W5188 5.807 45.677 44.698 0.00 0.00 WT1 +ATOM 15471 H1 TIP3W5188 6.421 45.594 45.427 0.00 0.00 WT1 +ATOM 15472 H2 TIP3W5188 4.951 45.777 45.116 0.00 0.00 WT1 +ATOM 15473 OH2 TIP3W5189 36.036 55.363 66.702 0.00 0.00 WT1 +ATOM 15474 H1 TIP3W5189 36.474 54.587 66.353 0.00 0.00 WT1 +ATOM 15475 H2 TIP3W5189 35.627 55.064 67.514 0.00 0.00 WT1 +ATOM 15476 OH2 TIP3W5190 31.742 14.808 9.357 0.00 0.00 WT1 +ATOM 15477 H1 TIP3W5190 30.807 14.652 9.220 0.00 0.00 WT1 +ATOM 15478 H2 TIP3W5190 31.965 14.274 10.119 0.00 0.00 WT1 +ATOM 15479 OH2 TIP3W5192 54.149 67.236 25.211 0.00 0.00 WT1 +ATOM 15480 H1 TIP3W5192 54.259 68.161 24.992 0.00 0.00 WT1 +ATOM 15481 H2 TIP3W5192 54.067 67.223 26.164 0.00 0.00 WT1 +ATOM 15482 OH2 TIP3W5193 7.270 11.230 28.298 0.00 0.00 WT1 +ATOM 15483 H1 TIP3W5193 7.912 11.898 28.539 0.00 0.00 WT1 +ATOM 15484 H2 TIP3W5193 6.425 11.677 28.357 0.00 0.00 WT1 +ATOM 15485 OH2 TIP3W5194 54.508 25.803 22.916 0.00 0.00 WT1 +ATOM 15486 H1 TIP3W5194 54.114 26.375 23.576 0.00 0.00 WT1 +ATOM 15487 H2 TIP3W5194 55.435 25.766 23.154 0.00 0.00 WT1 +ATOM 15488 OH2 TIP3W5195 17.569 14.366 35.945 0.00 0.00 WT1 +ATOM 15489 H1 TIP3W5195 17.696 15.234 36.327 0.00 0.00 WT1 +ATOM 15490 H2 TIP3W5195 18.000 13.769 36.556 0.00 0.00 WT1 +ATOM 15491 OH2 TIP3W5197 65.343 29.016 47.722 0.00 0.00 WT1 +ATOM 15492 H1 TIP3W5197 64.619 29.588 47.976 0.00 0.00 WT1 +ATOM 15493 H2 TIP3W5197 65.125 28.733 46.834 0.00 0.00 WT1 +ATOM 15494 OH2 TIP3W5198 66.218 41.762 60.644 0.00 0.00 WT1 +ATOM 15495 H1 TIP3W5198 66.030 42.426 59.982 0.00 0.00 WT1 +ATOM 15496 H2 TIP3W5198 67.120 41.494 60.466 0.00 0.00 WT1 +ATOM 15497 OH2 TIP3W5199 62.226 24.013 69.263 0.00 0.00 WT1 +ATOM 15498 H1 TIP3W5199 63.167 24.087 69.103 0.00 0.00 WT1 +ATOM 15499 H2 TIP3W5199 61.927 24.917 69.361 0.00 0.00 WT1 +ATOM 15500 OH2 TIP3W5200 15.294 40.090 43.250 0.00 0.00 WT1 +ATOM 15501 H1 TIP3W5200 15.675 40.536 44.006 0.00 0.00 WT1 +ATOM 15502 H2 TIP3W5200 14.417 40.464 43.168 0.00 0.00 WT1 +ATOM 15503 OH2 TIP3W5201 65.643 36.756 18.594 0.00 0.00 WT1 +ATOM 15504 H1 TIP3W5201 64.988 36.496 19.242 0.00 0.00 WT1 +ATOM 15505 H2 TIP3W5201 66.369 37.102 19.112 0.00 0.00 WT1 +ATOM 15506 OH2 TIP3W5202 29.565 33.808 65.538 0.00 0.00 WT1 +ATOM 15507 H1 TIP3W5202 29.618 33.906 64.587 0.00 0.00 WT1 +ATOM 15508 H2 TIP3W5202 30.362 34.222 65.867 0.00 0.00 WT1 +ATOM 15509 OH2 TIP3W5203 67.519 54.591 54.433 0.00 0.00 WT1 +ATOM 15510 H1 TIP3W5203 67.727 55.408 53.981 0.00 0.00 WT1 +ATOM 15511 H2 TIP3W5203 68.370 54.184 54.596 0.00 0.00 WT1 +ATOM 15512 OH2 TIP3W5204 50.827 51.742 37.023 0.00 0.00 WT1 +ATOM 15513 H1 TIP3W5204 51.097 52.659 37.075 0.00 0.00 WT1 +ATOM 15514 H2 TIP3W5204 50.084 51.677 37.623 0.00 0.00 WT1 +ATOM 15515 OH2 TIP3W5205 67.199 30.104 25.795 0.00 0.00 WT1 +ATOM 15516 H1 TIP3W5205 67.024 29.257 25.384 0.00 0.00 WT1 +ATOM 15517 H2 TIP3W5205 68.029 29.979 26.256 0.00 0.00 WT1 +ATOM 15518 OH2 TIP3W5206 24.335 6.495 63.104 0.00 0.00 WT1 +ATOM 15519 H1 TIP3W5206 23.922 6.526 62.241 0.00 0.00 WT1 +ATOM 15520 H2 TIP3W5206 24.699 5.611 63.163 0.00 0.00 WT1 +ATOM 15521 OH2 TIP3W5207 4.121 4.975 40.142 0.00 0.00 WT1 +ATOM 15522 H1 TIP3W5207 4.125 5.610 39.425 0.00 0.00 WT1 +ATOM 15523 H2 TIP3W5207 4.442 4.165 39.745 0.00 0.00 WT1 +ATOM 15524 OH2 TIP3W5208 64.657 41.843 41.195 0.00 0.00 WT1 +ATOM 15525 H1 TIP3W5208 64.450 41.587 40.296 0.00 0.00 WT1 +ATOM 15526 H2 TIP3W5208 63.927 41.507 41.714 0.00 0.00 WT1 +ATOM 15527 OH2 TIP3W5209 26.190 15.265 40.287 0.00 0.00 WT1 +ATOM 15528 H1 TIP3W5209 25.833 14.603 40.879 0.00 0.00 WT1 +ATOM 15529 H2 TIP3W5209 26.175 14.850 39.425 0.00 0.00 WT1 +ATOM 15530 OH2 TIP3W5210 42.948 54.981 21.567 0.00 0.00 WT1 +ATOM 15531 H1 TIP3W5210 43.860 54.953 21.278 0.00 0.00 WT1 +ATOM 15532 H2 TIP3W5210 42.733 55.913 21.597 0.00 0.00 WT1 +ATOM 15533 OH2 TIP3W5211 38.796 54.537 31.193 0.00 0.00 WT1 +ATOM 15534 H1 TIP3W5211 38.305 54.531 32.015 0.00 0.00 WT1 +ATOM 15535 H2 TIP3W5211 39.635 54.939 31.419 0.00 0.00 WT1 +ATOM 15536 OH2 TIP3W5212 63.279 42.432 11.958 0.00 0.00 WT1 +ATOM 15537 H1 TIP3W5212 63.354 43.345 12.238 0.00 0.00 WT1 +ATOM 15538 H2 TIP3W5212 63.387 42.464 11.007 0.00 0.00 WT1 +ATOM 15539 OH2 TIP3W5213 9.774 11.162 50.989 0.00 0.00 WT1 +ATOM 15540 H1 TIP3W5213 8.912 10.745 50.966 0.00 0.00 WT1 +ATOM 15541 H2 TIP3W5213 9.597 12.065 51.250 0.00 0.00 WT1 +ATOM 15542 OH2 TIP3W5214 23.571 47.934 28.980 0.00 0.00 WT1 +ATOM 15543 H1 TIP3W5214 22.746 47.561 29.292 0.00 0.00 WT1 +ATOM 15544 H2 TIP3W5214 24.247 47.386 29.377 0.00 0.00 WT1 +ATOM 15545 OH2 TIP3W5215 34.086 20.859 37.920 0.00 0.00 WT1 +ATOM 15546 H1 TIP3W5215 34.197 20.569 38.825 0.00 0.00 WT1 +ATOM 15547 H2 TIP3W5215 34.940 21.218 37.677 0.00 0.00 WT1 +ATOM 15548 OH2 TIP3W5216 10.801 45.392 58.887 0.00 0.00 WT1 +ATOM 15549 H1 TIP3W5216 10.365 45.950 59.531 0.00 0.00 WT1 +ATOM 15550 H2 TIP3W5216 11.218 46.005 58.282 0.00 0.00 WT1 +ATOM 15551 OH2 TIP3W5217 20.489 16.328 31.692 0.00 0.00 WT1 +ATOM 15552 H1 TIP3W5217 21.341 16.756 31.605 0.00 0.00 WT1 +ATOM 15553 H2 TIP3W5217 19.899 17.025 31.980 0.00 0.00 WT1 +ATOM 15554 OH2 TIP3W5219 36.697 35.886 27.224 0.00 0.00 WT1 +ATOM 15555 H1 TIP3W5219 36.302 36.752 27.327 0.00 0.00 WT1 +ATOM 15556 H2 TIP3W5219 36.721 35.744 26.277 0.00 0.00 WT1 +ATOM 15557 OH2 TIP3W5220 42.012 48.730 68.982 0.00 0.00 WT1 +ATOM 15558 H1 TIP3W5220 42.582 48.161 69.499 0.00 0.00 WT1 +ATOM 15559 H2 TIP3W5220 42.528 48.943 68.204 0.00 0.00 WT1 +ATOM 15560 OH2 TIP3W5222 64.144 50.481 10.490 0.00 0.00 WT1 +ATOM 15561 H1 TIP3W5222 63.849 50.039 11.286 0.00 0.00 WT1 +ATOM 15562 H2 TIP3W5222 64.314 51.382 10.765 0.00 0.00 WT1 +ATOM 15563 OH2 TIP3W5223 10.686 51.888 48.469 0.00 0.00 WT1 +ATOM 15564 H1 TIP3W5223 9.952 52.461 48.687 0.00 0.00 WT1 +ATOM 15565 H2 TIP3W5223 11.333 52.053 49.155 0.00 0.00 WT1 +ATOM 15566 OH2 TIP3W5224 43.572 69.242 65.178 0.00 0.00 WT1 +ATOM 15567 H1 TIP3W5224 43.437 69.774 65.963 0.00 0.00 WT1 +ATOM 15568 H2 TIP3W5224 44.381 68.760 65.352 0.00 0.00 WT1 +ATOM 15569 OH2 TIP3W5225 55.863 37.252 58.952 0.00 0.00 WT1 +ATOM 15570 H1 TIP3W5225 56.718 37.302 58.524 0.00 0.00 WT1 +ATOM 15571 H2 TIP3W5225 55.961 37.780 59.745 0.00 0.00 WT1 +ATOM 15572 OH2 TIP3W5226 46.937 21.605 45.957 0.00 0.00 WT1 +ATOM 15573 H1 TIP3W5226 47.576 20.948 45.679 0.00 0.00 WT1 +ATOM 15574 H2 TIP3W5226 47.256 22.425 45.580 0.00 0.00 WT1 +ATOM 15575 OH2 TIP3W5227 5.833 58.398 32.525 0.00 0.00 WT1 +ATOM 15576 H1 TIP3W5227 6.436 59.131 32.646 0.00 0.00 WT1 +ATOM 15577 H2 TIP3W5227 6.214 57.890 31.808 0.00 0.00 WT1 +ATOM 15578 OH2 TIP3W5228 22.663 69.228 4.305 0.00 0.00 WT1 +ATOM 15579 H1 TIP3W5228 21.793 69.546 4.062 0.00 0.00 WT1 +ATOM 15580 H2 TIP3W5228 22.975 69.856 4.956 0.00 0.00 WT1 +ATOM 15581 OH2 TIP3W5229 25.009 36.357 48.170 0.00 0.00 WT1 +ATOM 15582 H1 TIP3W5229 24.581 37.036 48.692 0.00 0.00 WT1 +ATOM 15583 H2 TIP3W5229 25.196 35.657 48.794 0.00 0.00 WT1 +ATOM 15584 OH2 TIP3W5230 67.867 19.663 69.116 0.00 0.00 WT1 +ATOM 15585 H1 TIP3W5230 68.695 19.474 68.675 0.00 0.00 WT1 +ATOM 15586 H2 TIP3W5230 67.214 19.650 68.417 0.00 0.00 WT1 +ATOM 15587 OH2 TIP3W5231 52.518 42.463 36.316 0.00 0.00 WT1 +ATOM 15588 H1 TIP3W5231 52.620 43.405 36.179 0.00 0.00 WT1 +ATOM 15589 H2 TIP3W5231 51.622 42.275 36.037 0.00 0.00 WT1 +ATOM 15590 OH2 TIP3W5232 55.370 22.788 67.151 0.00 0.00 WT1 +ATOM 15591 H1 TIP3W5232 56.245 22.898 66.779 0.00 0.00 WT1 +ATOM 15592 H2 TIP3W5232 55.506 22.812 68.098 0.00 0.00 WT1 +ATOM 15593 OH2 TIP3W5233 30.381 67.090 68.418 0.00 0.00 WT1 +ATOM 15594 H1 TIP3W5233 29.881 66.300 68.211 0.00 0.00 WT1 +ATOM 15595 H2 TIP3W5233 29.728 67.710 68.743 0.00 0.00 WT1 +ATOM 15596 OH2 TIP3W5234 49.805 10.840 29.463 0.00 0.00 WT1 +ATOM 15597 H1 TIP3W5234 48.922 11.209 29.449 0.00 0.00 WT1 +ATOM 15598 H2 TIP3W5234 49.696 9.943 29.146 0.00 0.00 WT1 +ATOM 15599 OH2 TIP3W5235 3.757 13.027 68.812 0.00 0.00 WT1 +ATOM 15600 H1 TIP3W5235 4.626 13.103 68.418 0.00 0.00 WT1 +ATOM 15601 H2 TIP3W5235 3.157 12.999 68.067 0.00 0.00 WT1 +ATOM 15602 OH2 TIP3W5236 66.604 53.763 48.003 0.00 0.00 WT1 +ATOM 15603 H1 TIP3W5236 66.266 54.563 47.601 0.00 0.00 WT1 +ATOM 15604 H2 TIP3W5236 67.546 53.787 47.832 0.00 0.00 WT1 +ATOM 15605 OH2 TIP3W5237 49.222 35.834 22.982 0.00 0.00 WT1 +ATOM 15606 H1 TIP3W5237 49.609 35.648 22.127 0.00 0.00 WT1 +ATOM 15607 H2 TIP3W5237 49.859 36.402 23.415 0.00 0.00 WT1 +ATOM 15608 OH2 TIP3W5238 52.083 66.054 63.012 0.00 0.00 WT1 +ATOM 15609 H1 TIP3W5238 52.858 66.616 63.019 0.00 0.00 WT1 +ATOM 15610 H2 TIP3W5238 52.407 65.195 63.286 0.00 0.00 WT1 +ATOM 15611 OH2 TIP3W5239 49.134 5.922 8.826 0.00 0.00 WT1 +ATOM 15612 H1 TIP3W5239 49.067 5.042 8.457 0.00 0.00 WT1 +ATOM 15613 H2 TIP3W5239 49.404 5.782 9.733 0.00 0.00 WT1 +ATOM 15614 OH2 TIP3W5240 14.719 25.005 26.730 0.00 0.00 WT1 +ATOM 15615 H1 TIP3W5240 15.625 25.300 26.636 0.00 0.00 WT1 +ATOM 15616 H2 TIP3W5240 14.735 24.089 26.453 0.00 0.00 WT1 +ATOM 15617 OH2 TIP3W5243 34.938 55.166 49.137 0.00 0.00 WT1 +ATOM 15618 H1 TIP3W5243 34.734 54.639 49.910 0.00 0.00 WT1 +ATOM 15619 H2 TIP3W5243 35.095 56.045 49.481 0.00 0.00 WT1 +ATOM 15620 OH2 TIP3W5244 6.628 62.072 27.411 0.00 0.00 WT1 +ATOM 15621 H1 TIP3W5244 5.942 61.807 26.798 0.00 0.00 WT1 +ATOM 15622 H2 TIP3W5244 7.383 61.534 27.172 0.00 0.00 WT1 +ATOM 15623 OH2 TIP3W5245 23.664 27.814 49.229 0.00 0.00 WT1 +ATOM 15624 H1 TIP3W5245 23.995 27.051 48.756 0.00 0.00 WT1 +ATOM 15625 H2 TIP3W5245 23.874 28.557 48.663 0.00 0.00 WT1 +ATOM 15626 OH2 TIP3W5246 16.597 12.068 25.549 0.00 0.00 WT1 +ATOM 15627 H1 TIP3W5246 17.278 12.224 26.204 0.00 0.00 WT1 +ATOM 15628 H2 TIP3W5246 17.071 11.744 24.783 0.00 0.00 WT1 +ATOM 15629 OH2 TIP3W5247 27.169 27.048 65.911 0.00 0.00 WT1 +ATOM 15630 H1 TIP3W5247 28.062 27.145 65.579 0.00 0.00 WT1 +ATOM 15631 H2 TIP3W5247 27.260 26.489 66.683 0.00 0.00 WT1 +ATOM 15632 OH2 TIP3W5248 14.237 32.439 8.683 0.00 0.00 WT1 +ATOM 15633 H1 TIP3W5248 13.291 32.531 8.577 0.00 0.00 WT1 +ATOM 15634 H2 TIP3W5248 14.347 31.609 9.147 0.00 0.00 WT1 +ATOM 15635 OH2 TIP3W5249 28.991 65.802 64.502 0.00 0.00 WT1 +ATOM 15636 H1 TIP3W5249 29.553 65.230 63.979 0.00 0.00 WT1 +ATOM 15637 H2 TIP3W5249 29.568 66.511 64.786 0.00 0.00 WT1 +ATOM 15638 OH2 TIP3W5250 62.686 52.521 61.271 0.00 0.00 WT1 +ATOM 15639 H1 TIP3W5250 62.222 52.345 62.090 0.00 0.00 WT1 +ATOM 15640 H2 TIP3W5250 63.612 52.520 61.515 0.00 0.00 WT1 +ATOM 15641 OH2 TIP3W5251 54.397 36.970 31.019 0.00 0.00 WT1 +ATOM 15642 H1 TIP3W5251 54.394 37.829 31.440 0.00 0.00 WT1 +ATOM 15643 H2 TIP3W5251 54.580 36.355 31.730 0.00 0.00 WT1 +ATOM 15644 OH2 TIP3W5252 25.482 62.184 43.959 0.00 0.00 WT1 +ATOM 15645 H1 TIP3W5252 25.150 62.588 43.158 0.00 0.00 WT1 +ATOM 15646 H2 TIP3W5252 25.297 62.825 44.646 0.00 0.00 WT1 +ATOM 15647 OH2 TIP3W5253 18.154 5.891 30.688 0.00 0.00 WT1 +ATOM 15648 H1 TIP3W5253 17.783 5.046 30.942 0.00 0.00 WT1 +ATOM 15649 H2 TIP3W5253 17.470 6.527 30.900 0.00 0.00 WT1 +ATOM 15650 OH2 TIP3W5254 62.819 13.016 56.754 0.00 0.00 WT1 +ATOM 15651 H1 TIP3W5254 63.153 12.710 55.911 0.00 0.00 WT1 +ATOM 15652 H2 TIP3W5254 61.868 12.953 56.673 0.00 0.00 WT1 +ATOM 15653 OH2 TIP3W5255 36.516 29.550 11.940 0.00 0.00 WT1 +ATOM 15654 H1 TIP3W5255 36.096 29.409 11.091 0.00 0.00 WT1 +ATOM 15655 H2 TIP3W5255 37.449 29.623 11.737 0.00 0.00 WT1 +ATOM 15656 OH2 TIP3W5256 21.241 4.247 68.345 0.00 0.00 WT1 +ATOM 15657 H1 TIP3W5256 21.636 3.375 68.331 0.00 0.00 WT1 +ATOM 15658 H2 TIP3W5256 20.932 4.356 69.244 0.00 0.00 WT1 +ATOM 15659 OH2 TIP3W5257 32.465 33.200 8.303 0.00 0.00 WT1 +ATOM 15660 H1 TIP3W5257 31.728 33.421 7.733 0.00 0.00 WT1 +ATOM 15661 H2 TIP3W5257 33.238 33.488 7.818 0.00 0.00 WT1 +ATOM 15662 OH2 TIP3W5258 26.892 20.537 40.701 0.00 0.00 WT1 +ATOM 15663 H1 TIP3W5258 26.101 21.057 40.845 0.00 0.00 WT1 +ATOM 15664 H2 TIP3W5258 26.568 19.681 40.420 0.00 0.00 WT1 +ATOM 15665 OH2 TIP3W5259 58.978 48.129 25.966 0.00 0.00 WT1 +ATOM 15666 H1 TIP3W5259 59.631 47.553 26.364 0.00 0.00 WT1 +ATOM 15667 H2 TIP3W5259 59.188 48.999 26.304 0.00 0.00 WT1 +ATOM 15668 OH2 TIP3W5260 18.240 28.763 35.608 0.00 0.00 WT1 +ATOM 15669 H1 TIP3W5260 18.548 28.107 36.233 0.00 0.00 WT1 +ATOM 15670 H2 TIP3W5260 17.376 29.017 35.932 0.00 0.00 WT1 +ATOM 15671 OH2 TIP3W5261 25.696 30.516 35.602 0.00 0.00 WT1 +ATOM 15672 H1 TIP3W5261 25.343 30.959 36.374 0.00 0.00 WT1 +ATOM 15673 H2 TIP3W5261 26.638 30.681 35.640 0.00 0.00 WT1 +ATOM 15674 OH2 TIP3W5262 14.844 16.215 0.961 0.00 0.00 WT1 +ATOM 15675 H1 TIP3W5262 15.770 16.410 0.819 0.00 0.00 WT1 +ATOM 15676 H2 TIP3W5262 14.378 16.829 0.393 0.00 0.00 WT1 +ATOM 15677 OH2 TIP3W5264 58.238 40.896 57.235 0.00 0.00 WT1 +ATOM 15678 H1 TIP3W5264 58.826 40.207 57.543 0.00 0.00 WT1 +ATOM 15679 H2 TIP3W5264 58.784 41.443 56.670 0.00 0.00 WT1 +ATOM 15680 OH2 TIP3W5265 6.080 49.863 18.285 0.00 0.00 WT1 +ATOM 15681 H1 TIP3W5265 6.446 50.360 19.017 0.00 0.00 WT1 +ATOM 15682 H2 TIP3W5265 6.557 50.180 17.518 0.00 0.00 WT1 +ATOM 15683 OH2 TIP3W5266 60.806 38.637 65.077 0.00 0.00 WT1 +ATOM 15684 H1 TIP3W5266 61.749 38.570 65.231 0.00 0.00 WT1 +ATOM 15685 H2 TIP3W5266 60.641 38.046 64.342 0.00 0.00 WT1 +ATOM 15686 OH2 TIP3W5267 67.141 47.524 12.661 0.00 0.00 WT1 +ATOM 15687 H1 TIP3W5267 66.916 46.594 12.630 0.00 0.00 WT1 +ATOM 15688 H2 TIP3W5267 66.922 47.794 13.553 0.00 0.00 WT1 +ATOM 15689 OH2 TIP3W5268 29.705 33.819 10.016 0.00 0.00 WT1 +ATOM 15690 H1 TIP3W5268 29.987 34.291 9.233 0.00 0.00 WT1 +ATOM 15691 H2 TIP3W5268 30.225 33.015 10.012 0.00 0.00 WT1 +ATOM 15692 OH2 TIP3W5269 69.702 5.124 58.802 0.00 0.00 WT1 +ATOM 15693 H1 TIP3W5269 69.104 5.356 58.091 0.00 0.00 WT1 +ATOM 15694 H2 TIP3W5269 70.510 5.596 58.598 0.00 0.00 WT1 +ATOM 15695 OH2 TIP3W5270 18.784 32.027 61.264 0.00 0.00 WT1 +ATOM 15696 H1 TIP3W5270 19.001 31.444 60.537 0.00 0.00 WT1 +ATOM 15697 H2 TIP3W5270 18.393 31.453 61.923 0.00 0.00 WT1 +ATOM 15698 OH2 TIP3W5271 52.739 27.668 23.865 0.00 0.00 WT1 +ATOM 15699 H1 TIP3W5271 52.287 27.600 23.024 0.00 0.00 WT1 +ATOM 15700 H2 TIP3W5271 52.050 27.544 24.519 0.00 0.00 WT1 +ATOM 15701 OH2 TIP3W5272 42.497 3.128 20.352 0.00 0.00 WT1 +ATOM 15702 H1 TIP3W5272 41.790 2.529 20.590 0.00 0.00 WT1 +ATOM 15703 H2 TIP3W5272 42.910 2.722 19.590 0.00 0.00 WT1 +ATOM 15704 OH2 TIP3W5273 46.750 3.381 17.944 0.00 0.00 WT1 +ATOM 15705 H1 TIP3W5273 46.380 2.998 17.149 0.00 0.00 WT1 +ATOM 15706 H2 TIP3W5273 46.001 3.773 18.393 0.00 0.00 WT1 +ATOM 15707 OH2 TIP3W5274 29.310 28.601 56.749 0.00 0.00 WT1 +ATOM 15708 H1 TIP3W5274 28.906 28.280 55.943 0.00 0.00 WT1 +ATOM 15709 H2 TIP3W5274 28.882 29.442 56.914 0.00 0.00 WT1 +ATOM 15710 OH2 TIP3W5275 55.406 44.664 14.742 0.00 0.00 WT1 +ATOM 15711 H1 TIP3W5275 55.286 45.481 14.259 0.00 0.00 WT1 +ATOM 15712 H2 TIP3W5275 55.185 44.885 15.647 0.00 0.00 WT1 +ATOM 15713 OH2 TIP3W5276 66.900 63.573 54.475 0.00 0.00 WT1 +ATOM 15714 H1 TIP3W5276 66.248 63.564 53.775 0.00 0.00 WT1 +ATOM 15715 H2 TIP3W5276 66.477 64.049 55.190 0.00 0.00 WT1 +ATOM 15716 OH2 TIP3W5277 15.335 32.258 31.407 0.00 0.00 WT1 +ATOM 15717 H1 TIP3W5277 15.402 31.429 31.882 0.00 0.00 WT1 +ATOM 15718 H2 TIP3W5277 15.792 32.098 30.581 0.00 0.00 WT1 +ATOM 15719 OH2 TIP3W5278 66.841 18.808 34.642 0.00 0.00 WT1 +ATOM 15720 H1 TIP3W5278 67.174 19.365 33.939 0.00 0.00 WT1 +ATOM 15721 H2 TIP3W5278 66.040 19.243 34.934 0.00 0.00 WT1 +ATOM 15722 OH2 TIP3W5279 41.629 8.555 16.241 0.00 0.00 WT1 +ATOM 15723 H1 TIP3W5279 42.354 8.666 15.627 0.00 0.00 WT1 +ATOM 15724 H2 TIP3W5279 41.055 7.914 15.822 0.00 0.00 WT1 +ATOM 15725 OH2 TIP3W5280 47.583 21.845 2.032 0.00 0.00 WT1 +ATOM 15726 H1 TIP3W5280 46.851 21.541 1.496 0.00 0.00 WT1 +ATOM 15727 H2 TIP3W5280 47.233 22.593 2.515 0.00 0.00 WT1 +ATOM 15728 OH2 TIP3W5281 17.229 61.746 50.478 0.00 0.00 WT1 +ATOM 15729 H1 TIP3W5281 17.303 61.407 51.370 0.00 0.00 WT1 +ATOM 15730 H2 TIP3W5281 17.164 62.695 50.587 0.00 0.00 WT1 +ATOM 15731 OH2 TIP3W5282 58.544 40.801 47.525 0.00 0.00 WT1 +ATOM 15732 H1 TIP3W5282 58.529 41.130 48.424 0.00 0.00 WT1 +ATOM 15733 H2 TIP3W5282 57.749 40.274 47.449 0.00 0.00 WT1 +ATOM 15734 OH2 TIP3W5283 24.760 31.988 58.354 0.00 0.00 WT1 +ATOM 15735 H1 TIP3W5283 24.362 31.563 57.594 0.00 0.00 WT1 +ATOM 15736 H2 TIP3W5283 25.180 32.771 57.998 0.00 0.00 WT1 +ATOM 15737 OH2 TIP3W5284 4.801 54.917 46.641 0.00 0.00 WT1 +ATOM 15738 H1 TIP3W5284 4.078 54.688 47.225 0.00 0.00 WT1 +ATOM 15739 H2 TIP3W5284 5.570 54.510 47.041 0.00 0.00 WT1 +ATOM 15740 OH2 TIP3W5285 65.989 19.372 47.469 0.00 0.00 WT1 +ATOM 15741 H1 TIP3W5285 66.933 19.331 47.319 0.00 0.00 WT1 +ATOM 15742 H2 TIP3W5285 65.902 19.701 48.363 0.00 0.00 WT1 +ATOM 15743 OH2 TIP3W5286 12.047 31.176 32.968 0.00 0.00 WT1 +ATOM 15744 H1 TIP3W5286 12.960 31.271 33.239 0.00 0.00 WT1 +ATOM 15745 H2 TIP3W5286 11.850 31.986 32.498 0.00 0.00 WT1 +ATOM 15746 OH2 TIP3W5287 53.187 51.358 17.439 0.00 0.00 WT1 +ATOM 15747 H1 TIP3W5287 53.765 51.827 16.838 0.00 0.00 WT1 +ATOM 15748 H2 TIP3W5287 53.694 51.279 18.247 0.00 0.00 WT1 +ATOM 15749 OH2 TIP3W5288 12.546 38.968 1.466 0.00 0.00 WT1 +ATOM 15750 H1 TIP3W5288 12.528 39.404 2.318 0.00 0.00 WT1 +ATOM 15751 H2 TIP3W5288 12.008 39.523 0.901 0.00 0.00 WT1 +ATOM 15752 OH2 TIP3W5289 14.089 64.410 31.925 0.00 0.00 WT1 +ATOM 15753 H1 TIP3W5289 13.168 64.194 31.783 0.00 0.00 WT1 +ATOM 15754 H2 TIP3W5289 14.156 64.572 32.866 0.00 0.00 WT1 +ATOM 15755 OH2 TIP3W5290 30.069 10.377 56.063 0.00 0.00 WT1 +ATOM 15756 H1 TIP3W5290 30.715 10.237 55.371 0.00 0.00 WT1 +ATOM 15757 H2 TIP3W5290 29.748 11.267 55.915 0.00 0.00 WT1 +ATOM 15758 OH2 TIP3W5291 42.181 42.642 17.955 0.00 0.00 WT1 +ATOM 15759 H1 TIP3W5291 41.958 43.054 17.120 0.00 0.00 WT1 +ATOM 15760 H2 TIP3W5291 42.724 41.891 17.715 0.00 0.00 WT1 +ATOM 15761 OH2 TIP3W5292 15.971 42.876 36.812 0.00 0.00 WT1 +ATOM 15762 H1 TIP3W5292 15.183 42.740 37.338 0.00 0.00 WT1 +ATOM 15763 H2 TIP3W5292 15.652 42.925 35.911 0.00 0.00 WT1 +ATOM 15764 OH2 TIP3W5293 9.833 46.640 31.308 0.00 0.00 WT1 +ATOM 15765 H1 TIP3W5293 10.543 47.261 31.469 0.00 0.00 WT1 +ATOM 15766 H2 TIP3W5293 10.274 45.843 31.013 0.00 0.00 WT1 +ATOM 15767 OH2 TIP3W5294 28.812 23.664 28.162 0.00 0.00 WT1 +ATOM 15768 H1 TIP3W5294 28.139 23.288 28.729 0.00 0.00 WT1 +ATOM 15769 H2 TIP3W5294 28.875 23.054 27.427 0.00 0.00 WT1 +ATOM 15770 OH2 TIP3W5295 23.182 65.794 20.361 0.00 0.00 WT1 +ATOM 15771 H1 TIP3W5295 23.399 65.153 19.684 0.00 0.00 WT1 +ATOM 15772 H2 TIP3W5295 23.359 65.342 21.186 0.00 0.00 WT1 +ATOM 15773 OH2 TIP3W5296 49.330 68.577 9.063 0.00 0.00 WT1 +ATOM 15774 H1 TIP3W5296 48.388 68.671 8.920 0.00 0.00 WT1 +ATOM 15775 H2 TIP3W5296 49.592 69.399 9.478 0.00 0.00 WT1 +ATOM 15776 OH2 TIP3W5297 26.225 61.326 36.592 0.00 0.00 WT1 +ATOM 15777 H1 TIP3W5297 26.855 61.071 37.265 0.00 0.00 WT1 +ATOM 15778 H2 TIP3W5297 25.390 61.390 37.055 0.00 0.00 WT1 +ATOM 15779 OH2 TIP3W5298 36.937 10.701 54.270 0.00 0.00 WT1 +ATOM 15780 H1 TIP3W5298 36.032 10.996 54.374 0.00 0.00 WT1 +ATOM 15781 H2 TIP3W5298 37.459 11.361 54.725 0.00 0.00 WT1 +ATOM 15782 OH2 TIP3W5299 58.347 22.886 3.380 0.00 0.00 WT1 +ATOM 15783 H1 TIP3W5299 58.357 23.806 3.647 0.00 0.00 WT1 +ATOM 15784 H2 TIP3W5299 57.418 22.660 3.334 0.00 0.00 WT1 +ATOM 15785 OH2 TIP3W5300 58.071 38.965 67.508 0.00 0.00 WT1 +ATOM 15786 H1 TIP3W5300 57.587 38.373 66.933 0.00 0.00 WT1 +ATOM 15787 H2 TIP3W5300 58.370 38.409 68.228 0.00 0.00 WT1 +ATOM 15788 OH2 TIP3W5301 12.884 31.539 55.346 0.00 0.00 WT1 +ATOM 15789 H1 TIP3W5301 12.203 30.894 55.155 0.00 0.00 WT1 +ATOM 15790 H2 TIP3W5301 13.173 31.327 56.234 0.00 0.00 WT1 +ATOM 15791 OH2 TIP3W5302 36.545 29.443 60.497 0.00 0.00 WT1 +ATOM 15792 H1 TIP3W5302 36.524 30.310 60.901 0.00 0.00 WT1 +ATOM 15793 H2 TIP3W5302 35.967 28.910 61.042 0.00 0.00 WT1 +ATOM 15794 OH2 TIP3W5304 46.010 36.481 3.056 0.00 0.00 WT1 +ATOM 15795 H1 TIP3W5304 45.444 35.716 2.955 0.00 0.00 WT1 +ATOM 15796 H2 TIP3W5304 46.384 36.389 3.932 0.00 0.00 WT1 +ATOM 15797 OH2 TIP3W5305 20.587 59.777 47.890 0.00 0.00 WT1 +ATOM 15798 H1 TIP3W5305 20.149 60.624 47.808 0.00 0.00 WT1 +ATOM 15799 H2 TIP3W5305 21.466 59.926 47.541 0.00 0.00 WT1 +ATOM 15800 OH2 TIP3W5306 36.065 49.030 59.643 0.00 0.00 WT1 +ATOM 15801 H1 TIP3W5306 35.199 48.837 59.284 0.00 0.00 WT1 +ATOM 15802 H2 TIP3W5306 35.920 49.123 60.584 0.00 0.00 WT1 +ATOM 15803 OH2 TIP3W5307 62.585 5.522 3.756 0.00 0.00 WT1 +ATOM 15804 H1 TIP3W5307 62.219 5.584 2.874 0.00 0.00 WT1 +ATOM 15805 H2 TIP3W5307 61.952 4.994 4.242 0.00 0.00 WT1 +ATOM 15806 OH2 TIP3W5308 21.899 12.774 23.571 0.00 0.00 WT1 +ATOM 15807 H1 TIP3W5308 22.063 12.875 24.509 0.00 0.00 WT1 +ATOM 15808 H2 TIP3W5308 22.492 12.074 23.297 0.00 0.00 WT1 +ATOM 15809 OH2 TIP3W5309 27.683 66.744 16.644 0.00 0.00 WT1 +ATOM 15810 H1 TIP3W5309 27.961 65.858 16.411 0.00 0.00 WT1 +ATOM 15811 H2 TIP3W5309 27.071 66.620 17.369 0.00 0.00 WT1 +ATOM 15812 OH2 TIP3W5310 47.796 49.882 13.642 0.00 0.00 WT1 +ATOM 15813 H1 TIP3W5310 46.887 49.739 13.380 0.00 0.00 WT1 +ATOM 15814 H2 TIP3W5310 48.238 49.059 13.433 0.00 0.00 WT1 +ATOM 15815 OH2 TIP3W5311 66.858 42.096 13.977 0.00 0.00 WT1 +ATOM 15816 H1 TIP3W5311 67.792 41.898 13.901 0.00 0.00 WT1 +ATOM 15817 H2 TIP3W5311 66.652 41.927 14.897 0.00 0.00 WT1 +ATOM 15818 OH2 TIP3W5312 55.883 51.841 66.754 0.00 0.00 WT1 +ATOM 15819 H1 TIP3W5312 56.620 52.300 67.158 0.00 0.00 WT1 +ATOM 15820 H2 TIP3W5312 55.134 52.053 67.310 0.00 0.00 WT1 +ATOM 15821 OH2 TIP3W5313 32.658 14.760 21.140 0.00 0.00 WT1 +ATOM 15822 H1 TIP3W5313 32.308 14.672 22.026 0.00 0.00 WT1 +ATOM 15823 H2 TIP3W5313 32.432 15.653 20.880 0.00 0.00 WT1 +ATOM 15824 OH2 TIP3W5314 48.979 3.829 58.459 0.00 0.00 WT1 +ATOM 15825 H1 TIP3W5314 48.509 3.024 58.677 0.00 0.00 WT1 +ATOM 15826 H2 TIP3W5314 49.568 3.578 57.748 0.00 0.00 WT1 +ATOM 15827 OH2 TIP3W5315 42.861 57.632 22.272 0.00 0.00 WT1 +ATOM 15828 H1 TIP3W5315 42.804 58.294 21.582 0.00 0.00 WT1 +ATOM 15829 H2 TIP3W5315 43.768 57.678 22.574 0.00 0.00 WT1 +ATOM 15830 OH2 TIP3W5316 33.121 37.167 23.442 0.00 0.00 WT1 +ATOM 15831 H1 TIP3W5316 32.230 36.818 23.403 0.00 0.00 WT1 +ATOM 15832 H2 TIP3W5316 33.150 37.828 22.751 0.00 0.00 WT1 +ATOM 15833 OH2 TIP3W5317 64.797 33.120 32.717 0.00 0.00 WT1 +ATOM 15834 H1 TIP3W5317 64.555 32.495 32.034 0.00 0.00 WT1 +ATOM 15835 H2 TIP3W5317 65.696 33.372 32.504 0.00 0.00 WT1 +ATOM 15836 OH2 TIP3W5318 33.318 48.203 49.021 0.00 0.00 WT1 +ATOM 15837 H1 TIP3W5318 33.662 48.920 49.553 0.00 0.00 WT1 +ATOM 15838 H2 TIP3W5318 33.992 47.526 49.065 0.00 0.00 WT1 +ATOM 15839 OH2 TIP3W5319 55.985 33.342 66.532 0.00 0.00 WT1 +ATOM 15840 H1 TIP3W5319 56.597 33.709 67.170 0.00 0.00 WT1 +ATOM 15841 H2 TIP3W5319 55.205 33.891 66.605 0.00 0.00 WT1 +ATOM 15842 OH2 TIP3W5320 27.759 51.269 7.510 0.00 0.00 WT1 +ATOM 15843 H1 TIP3W5320 26.833 51.486 7.617 0.00 0.00 WT1 +ATOM 15844 H2 TIP3W5320 27.825 50.933 6.616 0.00 0.00 WT1 +ATOM 15845 OH2 TIP3W5321 5.727 57.190 55.482 0.00 0.00 WT1 +ATOM 15846 H1 TIP3W5321 6.030 56.287 55.569 0.00 0.00 WT1 +ATOM 15847 H2 TIP3W5321 5.150 57.178 54.718 0.00 0.00 WT1 +ATOM 15848 OH2 TIP3W5322 29.093 9.998 38.795 0.00 0.00 WT1 +ATOM 15849 H1 TIP3W5322 29.055 10.875 38.413 0.00 0.00 WT1 +ATOM 15850 H2 TIP3W5322 28.875 10.128 39.718 0.00 0.00 WT1 +ATOM 15851 OH2 TIP3W5323 4.574 21.943 18.598 0.00 0.00 WT1 +ATOM 15852 H1 TIP3W5323 3.636 21.923 18.409 0.00 0.00 WT1 +ATOM 15853 H2 TIP3W5323 4.948 22.484 17.902 0.00 0.00 WT1 +ATOM 15854 OH2 TIP3W5324 66.641 32.589 22.417 0.00 0.00 WT1 +ATOM 15855 H1 TIP3W5324 66.237 31.778 22.727 0.00 0.00 WT1 +ATOM 15856 H2 TIP3W5324 65.967 33.256 22.542 0.00 0.00 WT1 +ATOM 15857 OH2 TIP3W5325 49.967 54.727 52.316 0.00 0.00 WT1 +ATOM 15858 H1 TIP3W5325 49.907 55.677 52.418 0.00 0.00 WT1 +ATOM 15859 H2 TIP3W5325 50.362 54.423 53.133 0.00 0.00 WT1 +ATOM 15860 OH2 TIP3W5326 50.007 1.568 38.569 0.00 0.00 WT1 +ATOM 15861 H1 TIP3W5326 50.326 0.714 38.275 0.00 0.00 WT1 +ATOM 15862 H2 TIP3W5326 49.387 1.838 37.891 0.00 0.00 WT1 +ATOM 15863 OH2 TIP3W5327 42.710 8.902 24.753 0.00 0.00 WT1 +ATOM 15864 H1 TIP3W5327 42.502 8.066 24.336 0.00 0.00 WT1 +ATOM 15865 H2 TIP3W5327 42.223 9.551 24.246 0.00 0.00 WT1 +ATOM 15866 OH2 TIP3W5328 53.985 17.782 36.629 0.00 0.00 WT1 +ATOM 15867 H1 TIP3W5328 54.940 17.740 36.682 0.00 0.00 WT1 +ATOM 15868 H2 TIP3W5328 53.687 16.948 36.991 0.00 0.00 WT1 +ATOM 15869 OH2 TIP3W5329 17.673 40.525 4.543 0.00 0.00 WT1 +ATOM 15870 H1 TIP3W5329 17.745 41.271 3.949 0.00 0.00 WT1 +ATOM 15871 H2 TIP3W5329 17.718 39.758 3.972 0.00 0.00 WT1 +ATOM 15872 OH2 TIP3W5330 7.859 22.329 11.153 0.00 0.00 WT1 +ATOM 15873 H1 TIP3W5330 7.717 23.219 11.474 0.00 0.00 WT1 +ATOM 15874 H2 TIP3W5330 7.433 21.769 11.801 0.00 0.00 WT1 +ATOM 15875 OH2 TIP3W5331 55.285 5.772 24.047 0.00 0.00 WT1 +ATOM 15876 H1 TIP3W5331 54.984 5.974 23.161 0.00 0.00 WT1 +ATOM 15877 H2 TIP3W5331 54.707 6.279 24.618 0.00 0.00 WT1 +ATOM 15878 OH2 TIP3W5333 27.193 4.940 25.179 0.00 0.00 WT1 +ATOM 15879 H1 TIP3W5333 27.599 5.134 26.024 0.00 0.00 WT1 +ATOM 15880 H2 TIP3W5333 27.927 4.713 24.607 0.00 0.00 WT1 +ATOM 15881 OH2 TIP3W5334 24.470 37.195 26.737 0.00 0.00 WT1 +ATOM 15882 H1 TIP3W5334 25.253 37.679 26.999 0.00 0.00 WT1 +ATOM 15883 H2 TIP3W5334 24.745 36.278 26.734 0.00 0.00 WT1 +ATOM 15884 OH2 TIP3W5335 31.355 21.815 16.660 0.00 0.00 WT1 +ATOM 15885 H1 TIP3W5335 32.054 21.919 16.014 0.00 0.00 WT1 +ATOM 15886 H2 TIP3W5335 31.074 20.905 16.567 0.00 0.00 WT1 +ATOM 15887 OH2 TIP3W5337 44.391 19.068 36.292 0.00 0.00 WT1 +ATOM 15888 H1 TIP3W5337 45.206 18.584 36.159 0.00 0.00 WT1 +ATOM 15889 H2 TIP3W5337 44.278 19.573 35.487 0.00 0.00 WT1 +ATOM 15890 OH2 TIP3W5338 69.923 9.837 58.490 0.00 0.00 WT1 +ATOM 15891 H1 TIP3W5338 70.290 10.580 58.013 0.00 0.00 WT1 +ATOM 15892 H2 TIP3W5338 70.451 9.089 58.214 0.00 0.00 WT1 +ATOM 15893 OH2 TIP3W5339 18.216 47.361 63.105 0.00 0.00 WT1 +ATOM 15894 H1 TIP3W5339 18.750 47.170 63.876 0.00 0.00 WT1 +ATOM 15895 H2 TIP3W5339 17.865 46.511 62.840 0.00 0.00 WT1 +ATOM 15896 OH2 TIP3W5340 13.071 37.009 22.682 0.00 0.00 WT1 +ATOM 15897 H1 TIP3W5340 13.766 37.009 22.024 0.00 0.00 WT1 +ATOM 15898 H2 TIP3W5340 13.246 37.784 23.216 0.00 0.00 WT1 +ATOM 15899 OH2 TIP3W5341 5.764 3.314 53.064 0.00 0.00 WT1 +ATOM 15900 H1 TIP3W5341 5.431 2.421 52.972 0.00 0.00 WT1 +ATOM 15901 H2 TIP3W5341 5.724 3.678 52.180 0.00 0.00 WT1 +ATOM 15902 OH2 TIP3W5342 1.226 12.227 29.734 0.00 0.00 WT1 +ATOM 15903 H1 TIP3W5342 1.325 11.809 28.878 0.00 0.00 WT1 +ATOM 15904 H2 TIP3W5342 0.628 12.957 29.576 0.00 0.00 WT1 +ATOM 15905 OH2 TIP3W5343 0.711 12.772 3.325 0.00 0.00 WT1 +ATOM 15906 H1 TIP3W5343 0.867 13.454 2.673 0.00 0.00 WT1 +ATOM 15907 H2 TIP3W5343 0.810 13.217 4.167 0.00 0.00 WT1 +ATOM 15908 OH2 TIP3W5344 16.526 58.186 19.447 0.00 0.00 WT1 +ATOM 15909 H1 TIP3W5344 16.211 58.334 18.555 0.00 0.00 WT1 +ATOM 15910 H2 TIP3W5344 16.712 57.248 19.483 0.00 0.00 WT1 +ATOM 15911 OH2 TIP3W5345 58.729 6.822 27.573 0.00 0.00 WT1 +ATOM 15912 H1 TIP3W5345 58.270 6.401 26.846 0.00 0.00 WT1 +ATOM 15913 H2 TIP3W5345 58.200 7.594 27.776 0.00 0.00 WT1 +ATOM 15914 OH2 TIP3W5346 52.397 20.739 33.566 0.00 0.00 WT1 +ATOM 15915 H1 TIP3W5346 52.913 20.343 34.269 0.00 0.00 WT1 +ATOM 15916 H2 TIP3W5346 52.817 20.437 32.761 0.00 0.00 WT1 +ATOM 15917 OH2 TIP3W5347 69.047 23.200 70.159 0.00 0.00 WT1 +ATOM 15918 H1 TIP3W5347 68.206 22.895 69.818 0.00 0.00 WT1 +ATOM 15919 H2 TIP3W5347 69.096 24.118 69.893 0.00 0.00 WT1 +ATOM 15920 OH2 TIP3W5348 61.465 62.299 50.239 0.00 0.00 WT1 +ATOM 15921 H1 TIP3W5348 61.566 63.131 50.701 0.00 0.00 WT1 +ATOM 15922 H2 TIP3W5348 62.085 62.352 49.511 0.00 0.00 WT1 +ATOM 15923 OH2 TIP3W5349 56.564 23.288 14.197 0.00 0.00 WT1 +ATOM 15924 H1 TIP3W5349 56.554 24.080 13.660 0.00 0.00 WT1 +ATOM 15925 H2 TIP3W5349 57.384 22.852 13.965 0.00 0.00 WT1 +ATOM 15926 OH2 TIP3W5350 7.834 64.876 52.168 0.00 0.00 WT1 +ATOM 15927 H1 TIP3W5350 6.932 64.584 52.040 0.00 0.00 WT1 +ATOM 15928 H2 TIP3W5350 8.339 64.387 51.518 0.00 0.00 WT1 +ATOM 15929 OH2 TIP3W5351 7.993 39.508 50.836 0.00 0.00 WT1 +ATOM 15930 H1 TIP3W5351 7.476 38.744 50.583 0.00 0.00 WT1 +ATOM 15931 H2 TIP3W5351 7.580 40.240 50.378 0.00 0.00 WT1 +ATOM 15932 OH2 TIP3W5352 14.705 40.615 66.744 0.00 0.00 WT1 +ATOM 15933 H1 TIP3W5352 15.031 40.998 65.930 0.00 0.00 WT1 +ATOM 15934 H2 TIP3W5352 15.159 41.098 67.435 0.00 0.00 WT1 +ATOM 15935 OH2 TIP3W5353 4.316 70.428 53.639 0.00 0.00 WT1 +ATOM 15936 H1 TIP3W5353 4.210 69.655 54.193 0.00 0.00 WT1 +ATOM 15937 H2 TIP3W5353 5.217 70.373 53.320 0.00 0.00 WT1 +ATOM 15938 OH2 TIP3W5354 23.409 0.858 15.330 0.00 0.00 WT1 +ATOM 15939 H1 TIP3W5354 22.542 1.214 15.525 0.00 0.00 WT1 +ATOM 15940 H2 TIP3W5354 23.601 1.167 14.444 0.00 0.00 WT1 +ATOM 15941 OH2 TIP3W5355 15.019 32.450 61.364 0.00 0.00 WT1 +ATOM 15942 H1 TIP3W5355 15.805 32.162 60.900 0.00 0.00 WT1 +ATOM 15943 H2 TIP3W5355 14.626 33.105 60.787 0.00 0.00 WT1 +ATOM 15944 OH2 TIP3W5356 39.177 9.788 5.076 0.00 0.00 WT1 +ATOM 15945 H1 TIP3W5356 40.065 9.884 5.421 0.00 0.00 WT1 +ATOM 15946 H2 TIP3W5356 38.717 9.271 5.738 0.00 0.00 WT1 +ATOM 15947 OH2 TIP3W5357 15.363 14.804 45.030 0.00 0.00 WT1 +ATOM 15948 H1 TIP3W5357 15.151 13.883 45.180 0.00 0.00 WT1 +ATOM 15949 H2 TIP3W5357 14.617 15.145 44.537 0.00 0.00 WT1 +ATOM 15950 OH2 TIP3W5358 32.576 65.338 53.948 0.00 0.00 WT1 +ATOM 15951 H1 TIP3W5358 32.168 65.898 54.609 0.00 0.00 WT1 +ATOM 15952 H2 TIP3W5358 31.914 65.258 53.261 0.00 0.00 WT1 +ATOM 15953 OH2 TIP3W5359 51.406 69.993 12.298 0.00 0.00 WT1 +ATOM 15954 H1 TIP3W5359 50.774 70.525 12.782 0.00 0.00 WT1 +ATOM 15955 H2 TIP3W5359 52.202 70.524 12.280 0.00 0.00 WT1 +ATOM 15956 OH2 TIP3W5360 42.742 11.455 23.154 0.00 0.00 WT1 +ATOM 15957 H1 TIP3W5360 42.633 12.396 23.288 0.00 0.00 WT1 +ATOM 15958 H2 TIP3W5360 43.219 11.155 23.927 0.00 0.00 WT1 +ATOM 15959 OH2 TIP3W5361 42.689 7.120 39.092 0.00 0.00 WT1 +ATOM 15960 H1 TIP3W5361 43.313 7.585 38.534 0.00 0.00 WT1 +ATOM 15961 H2 TIP3W5361 43.110 6.280 39.273 0.00 0.00 WT1 +ATOM 15962 OH2 TIP3W5362 42.086 14.237 32.168 0.00 0.00 WT1 +ATOM 15963 H1 TIP3W5362 41.229 13.821 32.259 0.00 0.00 WT1 +ATOM 15964 H2 TIP3W5362 42.225 14.685 33.002 0.00 0.00 WT1 +ATOM 15965 OH2 TIP3W5364 59.747 46.276 50.410 0.00 0.00 WT1 +ATOM 15966 H1 TIP3W5364 59.629 45.766 49.609 0.00 0.00 WT1 +ATOM 15967 H2 TIP3W5364 60.437 45.816 50.888 0.00 0.00 WT1 +ATOM 15968 OH2 TIP3W5365 1.819 29.988 14.619 0.00 0.00 WT1 +ATOM 15969 H1 TIP3W5365 2.613 29.875 15.142 0.00 0.00 WT1 +ATOM 15970 H2 TIP3W5365 1.122 29.613 15.157 0.00 0.00 WT1 +ATOM 15971 OH2 TIP3W5366 59.811 61.959 24.681 0.00 0.00 WT1 +ATOM 15972 H1 TIP3W5366 59.089 61.995 25.309 0.00 0.00 WT1 +ATOM 15973 H2 TIP3W5366 60.545 62.373 25.136 0.00 0.00 WT1 +ATOM 15974 OH2 TIP3W5367 66.254 8.710 11.126 0.00 0.00 WT1 +ATOM 15975 H1 TIP3W5367 66.505 7.842 11.443 0.00 0.00 WT1 +ATOM 15976 H2 TIP3W5367 65.847 9.133 11.882 0.00 0.00 WT1 +ATOM 15977 OH2 TIP3W5368 24.446 12.895 35.876 0.00 0.00 WT1 +ATOM 15978 H1 TIP3W5368 23.894 13.641 35.640 0.00 0.00 WT1 +ATOM 15979 H2 TIP3W5368 23.921 12.397 36.503 0.00 0.00 WT1 +ATOM 15980 OH2 TIP3W5369 48.947 59.832 23.644 0.00 0.00 WT1 +ATOM 15981 H1 TIP3W5369 48.740 60.497 22.987 0.00 0.00 WT1 +ATOM 15982 H2 TIP3W5369 48.970 59.010 23.154 0.00 0.00 WT1 +ATOM 15983 OH2 TIP3W5370 21.773 48.525 55.800 0.00 0.00 WT1 +ATOM 15984 H1 TIP3W5370 22.135 48.492 54.915 0.00 0.00 WT1 +ATOM 15985 H2 TIP3W5370 21.250 47.727 55.875 0.00 0.00 WT1 +ATOM 15986 OH2 TIP3W5371 48.899 49.342 51.416 0.00 0.00 WT1 +ATOM 15987 H1 TIP3W5371 49.298 50.038 51.939 0.00 0.00 WT1 +ATOM 15988 H2 TIP3W5371 49.545 48.636 51.423 0.00 0.00 WT1 +ATOM 15989 OH2 TIP3W5372 15.357 49.145 45.432 0.00 0.00 WT1 +ATOM 15990 H1 TIP3W5372 15.182 48.347 45.930 0.00 0.00 WT1 +ATOM 15991 H2 TIP3W5372 15.147 49.856 46.038 0.00 0.00 WT1 +ATOM 15992 OH2 TIP3W5373 1.358 13.268 32.761 0.00 0.00 WT1 +ATOM 15993 H1 TIP3W5373 1.538 12.517 32.195 0.00 0.00 WT1 +ATOM 15994 H2 TIP3W5373 0.424 13.439 32.642 0.00 0.00 WT1 +ATOM 15995 OH2 TIP3W5374 65.988 11.260 63.309 0.00 0.00 WT1 +ATOM 15996 H1 TIP3W5374 66.076 12.190 63.520 0.00 0.00 WT1 +ATOM 15997 H2 TIP3W5374 66.325 11.183 62.417 0.00 0.00 WT1 +ATOM 15998 OH2 TIP3W5375 8.156 30.145 52.803 0.00 0.00 WT1 +ATOM 15999 H1 TIP3W5375 8.268 29.278 52.413 0.00 0.00 WT1 +ATOM 16000 H2 TIP3W5375 9.017 30.556 52.728 0.00 0.00 WT1 +ATOM 16001 OH2 TIP3W5376 33.746 9.527 68.959 0.00 0.00 WT1 +ATOM 16002 H1 TIP3W5376 33.311 10.281 69.357 0.00 0.00 WT1 +ATOM 16003 H2 TIP3W5376 34.210 9.107 69.683 0.00 0.00 WT1 +ATOM 16004 OH2 TIP3W5377 25.828 21.589 17.478 0.00 0.00 WT1 +ATOM 16005 H1 TIP3W5377 26.286 21.278 18.258 0.00 0.00 WT1 +ATOM 16006 H2 TIP3W5377 25.567 22.484 17.694 0.00 0.00 WT1 +ATOM 16007 OH2 TIP3W5378 33.642 14.426 18.652 0.00 0.00 WT1 +ATOM 16008 H1 TIP3W5378 33.298 14.092 19.480 0.00 0.00 WT1 +ATOM 16009 H2 TIP3W5378 32.990 15.063 18.360 0.00 0.00 WT1 +ATOM 16010 OH2 TIP3W5379 41.933 12.109 70.045 0.00 0.00 WT1 +ATOM 16011 H1 TIP3W5379 41.463 12.893 70.328 0.00 0.00 WT1 +ATOM 16012 H2 TIP3W5379 42.838 12.261 70.317 0.00 0.00 WT1 +ATOM 16013 OH2 TIP3W5380 22.316 9.804 59.997 0.00 0.00 WT1 +ATOM 16014 H1 TIP3W5380 21.917 9.850 60.866 0.00 0.00 WT1 +ATOM 16015 H2 TIP3W5380 23.254 9.718 60.169 0.00 0.00 WT1 +ATOM 16016 OH2 TIP3W5381 36.380 47.189 62.652 0.00 0.00 WT1 +ATOM 16017 H1 TIP3W5381 37.261 47.209 62.278 0.00 0.00 WT1 +ATOM 16018 H2 TIP3W5381 36.081 48.097 62.612 0.00 0.00 WT1 +ATOM 16019 OH2 TIP3W5382 41.746 45.378 61.308 0.00 0.00 WT1 +ATOM 16020 H1 TIP3W5382 42.298 46.100 61.007 0.00 0.00 WT1 +ATOM 16021 H2 TIP3W5382 42.175 44.591 60.971 0.00 0.00 WT1 +ATOM 16022 OH2 TIP3W5383 34.172 1.319 43.467 0.00 0.00 WT1 +ATOM 16023 H1 TIP3W5383 34.941 0.916 43.869 0.00 0.00 WT1 +ATOM 16024 H2 TIP3W5383 33.876 0.678 42.821 0.00 0.00 WT1 +ATOM 16025 OH2 TIP3W5384 36.990 3.176 42.505 0.00 0.00 WT1 +ATOM 16026 H1 TIP3W5384 36.763 3.387 43.411 0.00 0.00 WT1 +ATOM 16027 H2 TIP3W5384 37.914 2.928 42.541 0.00 0.00 WT1 +ATOM 16028 OH2 TIP3W5385 59.006 16.082 31.635 0.00 0.00 WT1 +ATOM 16029 H1 TIP3W5385 59.694 15.505 31.967 0.00 0.00 WT1 +ATOM 16030 H2 TIP3W5385 58.678 16.536 32.412 0.00 0.00 WT1 +ATOM 16031 OH2 TIP3W5386 24.846 11.357 59.039 0.00 0.00 WT1 +ATOM 16032 H1 TIP3W5386 24.337 11.468 58.236 0.00 0.00 WT1 +ATOM 16033 H2 TIP3W5386 24.442 11.959 59.665 0.00 0.00 WT1 +ATOM 16034 OH2 TIP3W5387 18.246 63.609 39.992 0.00 0.00 WT1 +ATOM 16035 H1 TIP3W5387 18.385 64.090 40.808 0.00 0.00 WT1 +ATOM 16036 H2 TIP3W5387 18.661 64.149 39.321 0.00 0.00 WT1 +ATOM 16037 OH2 TIP3W5388 31.152 11.402 59.848 0.00 0.00 WT1 +ATOM 16038 H1 TIP3W5388 31.265 12.059 60.534 0.00 0.00 WT1 +ATOM 16039 H2 TIP3W5388 30.528 10.776 60.215 0.00 0.00 WT1 +ATOM 16040 OH2 TIP3W5390 28.365 64.483 67.712 0.00 0.00 WT1 +ATOM 16041 H1 TIP3W5390 27.888 63.905 68.308 0.00 0.00 WT1 +ATOM 16042 H2 TIP3W5390 28.884 63.890 67.168 0.00 0.00 WT1 +ATOM 16043 OH2 TIP3W5391 49.593 28.194 69.325 0.00 0.00 WT1 +ATOM 16044 H1 TIP3W5391 49.034 28.542 68.630 0.00 0.00 WT1 +ATOM 16045 H2 TIP3W5391 50.319 28.816 69.382 0.00 0.00 WT1 +ATOM 16046 OH2 TIP3W5392 16.828 28.721 42.108 0.00 0.00 WT1 +ATOM 16047 H1 TIP3W5392 16.639 27.910 41.636 0.00 0.00 WT1 +ATOM 16048 H2 TIP3W5392 16.838 28.465 43.030 0.00 0.00 WT1 +ATOM 16049 OH2 TIP3W5393 63.475 38.760 2.505 0.00 0.00 WT1 +ATOM 16050 H1 TIP3W5393 62.784 38.662 1.850 0.00 0.00 WT1 +ATOM 16051 H2 TIP3W5393 63.454 39.688 2.739 0.00 0.00 WT1 +ATOM 16052 OH2 TIP3W5394 8.020 10.226 63.832 0.00 0.00 WT1 +ATOM 16053 H1 TIP3W5394 7.871 9.932 64.731 0.00 0.00 WT1 +ATOM 16054 H2 TIP3W5394 8.927 9.983 63.648 0.00 0.00 WT1 +ATOM 16055 OH2 TIP3W5395 57.935 12.435 5.239 0.00 0.00 WT1 +ATOM 16056 H1 TIP3W5395 58.112 13.135 4.610 0.00 0.00 WT1 +ATOM 16057 H2 TIP3W5395 58.801 12.151 5.531 0.00 0.00 WT1 +ATOM 16058 OH2 TIP3W5396 28.128 15.161 13.941 0.00 0.00 WT1 +ATOM 16059 H1 TIP3W5396 27.759 15.677 13.224 0.00 0.00 WT1 +ATOM 16060 H2 TIP3W5396 28.519 14.400 13.512 0.00 0.00 WT1 +ATOM 16061 OH2 TIP3W5397 26.980 17.389 12.843 0.00 0.00 WT1 +ATOM 16062 H1 TIP3W5397 26.959 17.905 13.649 0.00 0.00 WT1 +ATOM 16063 H2 TIP3W5397 27.868 17.505 12.506 0.00 0.00 WT1 +ATOM 16064 OH2 TIP3W5398 9.470 46.087 15.885 0.00 0.00 WT1 +ATOM 16065 H1 TIP3W5398 9.758 46.386 16.748 0.00 0.00 WT1 +ATOM 16066 H2 TIP3W5398 8.641 46.543 15.739 0.00 0.00 WT1 +ATOM 16067 OH2 TIP3W5399 21.099 43.341 15.830 0.00 0.00 WT1 +ATOM 16068 H1 TIP3W5399 21.589 43.836 15.173 0.00 0.00 WT1 +ATOM 16069 H2 TIP3W5399 20.186 43.584 15.681 0.00 0.00 WT1 +ATOM 16070 OH2 TIP3W5400 48.878 3.228 8.236 0.00 0.00 WT1 +ATOM 16071 H1 TIP3W5400 49.499 3.113 7.517 0.00 0.00 WT1 +ATOM 16072 H2 TIP3W5400 49.254 2.727 8.960 0.00 0.00 WT1 +ATOM 16073 OH2 TIP3W5401 21.137 42.824 24.815 0.00 0.00 WT1 +ATOM 16074 H1 TIP3W5401 21.251 43.248 25.666 0.00 0.00 WT1 +ATOM 16075 H2 TIP3W5401 20.867 43.531 24.229 0.00 0.00 WT1 +ATOM 16076 OH2 TIP3W5402 25.023 56.167 14.015 0.00 0.00 WT1 +ATOM 16077 H1 TIP3W5402 24.753 55.377 13.545 0.00 0.00 WT1 +ATOM 16078 H2 TIP3W5402 24.204 56.622 14.209 0.00 0.00 WT1 +ATOM 16079 OH2 TIP3W5403 45.605 69.793 69.446 0.00 0.00 WT1 +ATOM 16080 H1 TIP3W5403 45.763 70.361 70.200 0.00 0.00 WT1 +ATOM 16081 H2 TIP3W5403 46.474 69.475 69.199 0.00 0.00 WT1 +ATOM 16082 OH2 TIP3W5404 65.651 60.400 28.189 0.00 0.00 WT1 +ATOM 16083 H1 TIP3W5404 65.262 60.476 29.060 0.00 0.00 WT1 +ATOM 16084 H2 TIP3W5404 65.953 61.284 27.983 0.00 0.00 WT1 +ATOM 16085 OH2 TIP3W5405 52.456 20.250 7.209 0.00 0.00 WT1 +ATOM 16086 H1 TIP3W5405 53.120 19.642 6.883 0.00 0.00 WT1 +ATOM 16087 H2 TIP3W5405 52.595 21.051 6.704 0.00 0.00 WT1 +ATOM 16088 OH2 TIP3W5406 44.101 57.790 33.444 0.00 0.00 WT1 +ATOM 16089 H1 TIP3W5406 44.211 58.341 32.669 0.00 0.00 WT1 +ATOM 16090 H2 TIP3W5406 43.219 57.990 33.757 0.00 0.00 WT1 +ATOM 16091 OH2 TIP3W5407 47.220 6.930 57.818 0.00 0.00 WT1 +ATOM 16092 H1 TIP3W5407 47.890 6.710 58.465 0.00 0.00 WT1 +ATOM 16093 H2 TIP3W5407 46.564 7.425 58.311 0.00 0.00 WT1 +ATOM 16094 OH2 TIP3W5409 4.081 23.731 34.080 0.00 0.00 WT1 +ATOM 16095 H1 TIP3W5409 3.975 23.360 33.204 0.00 0.00 WT1 +ATOM 16096 H2 TIP3W5409 4.879 24.255 34.024 0.00 0.00 WT1 +ATOM 16097 OH2 TIP3W5410 4.922 60.727 21.854 0.00 0.00 WT1 +ATOM 16098 H1 TIP3W5410 4.890 59.996 21.235 0.00 0.00 WT1 +ATOM 16099 H2 TIP3W5410 4.808 60.319 22.712 0.00 0.00 WT1 +ATOM 16100 OH2 TIP3W5411 9.030 10.422 57.083 0.00 0.00 WT1 +ATOM 16101 H1 TIP3W5411 9.971 10.430 56.906 0.00 0.00 WT1 +ATOM 16102 H2 TIP3W5411 8.965 10.511 58.034 0.00 0.00 WT1 +ATOM 16103 OH2 TIP3W5412 23.490 67.149 2.768 0.00 0.00 WT1 +ATOM 16104 H1 TIP3W5412 24.422 67.293 2.609 0.00 0.00 WT1 +ATOM 16105 H2 TIP3W5412 23.246 67.829 3.396 0.00 0.00 WT1 +ATOM 16106 OH2 TIP3W5413 44.417 47.528 15.099 0.00 0.00 WT1 +ATOM 16107 H1 TIP3W5413 43.567 47.968 15.130 0.00 0.00 WT1 +ATOM 16108 H2 TIP3W5413 44.245 46.649 15.435 0.00 0.00 WT1 +ATOM 16109 OH2 TIP3W5414 20.502 61.414 30.456 0.00 0.00 WT1 +ATOM 16110 H1 TIP3W5414 20.802 61.961 29.730 0.00 0.00 WT1 +ATOM 16111 H2 TIP3W5414 21.301 61.195 30.936 0.00 0.00 WT1 +ATOM 16112 OH2 TIP3W5415 19.314 53.125 50.900 0.00 0.00 WT1 +ATOM 16113 H1 TIP3W5415 18.672 53.817 51.059 0.00 0.00 WT1 +ATOM 16114 H2 TIP3W5415 19.304 53.002 49.951 0.00 0.00 WT1 +ATOM 16115 OH2 TIP3W5416 18.596 16.702 60.228 0.00 0.00 WT1 +ATOM 16116 H1 TIP3W5416 18.298 16.491 59.343 0.00 0.00 WT1 +ATOM 16117 H2 TIP3W5416 19.515 16.946 60.120 0.00 0.00 WT1 +ATOM 16118 OH2 TIP3W5417 44.439 12.328 66.083 0.00 0.00 WT1 +ATOM 16119 H1 TIP3W5417 44.010 11.794 66.751 0.00 0.00 WT1 +ATOM 16120 H2 TIP3W5417 43.720 12.677 65.556 0.00 0.00 WT1 +ATOM 16121 OH2 TIP3W5418 24.106 12.098 64.074 0.00 0.00 WT1 +ATOM 16122 H1 TIP3W5418 24.582 11.270 64.144 0.00 0.00 WT1 +ATOM 16123 H2 TIP3W5418 24.631 12.721 64.576 0.00 0.00 WT1 +ATOM 16124 OH2 TIP3W5419 32.621 59.156 22.418 0.00 0.00 WT1 +ATOM 16125 H1 TIP3W5419 33.195 59.626 23.023 0.00 0.00 WT1 +ATOM 16126 H2 TIP3W5419 32.793 59.555 21.565 0.00 0.00 WT1 +ATOM 16127 OH2 TIP3W5420 67.725 32.419 65.561 0.00 0.00 WT1 +ATOM 16128 H1 TIP3W5420 67.332 31.553 65.672 0.00 0.00 WT1 +ATOM 16129 H2 TIP3W5420 67.188 32.841 64.889 0.00 0.00 WT1 +ATOM 16130 OH2 TIP3W5421 21.750 2.808 9.548 0.00 0.00 WT1 +ATOM 16131 H1 TIP3W5421 21.591 3.410 10.275 0.00 0.00 WT1 +ATOM 16132 H2 TIP3W5421 21.055 3.001 8.919 0.00 0.00 WT1 +ATOM 16133 OH2 TIP3W5422 66.825 68.733 55.601 0.00 0.00 WT1 +ATOM 16134 H1 TIP3W5422 67.521 68.459 56.200 0.00 0.00 WT1 +ATOM 16135 H2 TIP3W5422 66.015 68.471 56.039 0.00 0.00 WT1 +ATOM 16136 OH2 TIP3W5424 55.105 55.870 8.766 0.00 0.00 WT1 +ATOM 16137 H1 TIP3W5424 54.635 55.036 8.781 0.00 0.00 WT1 +ATOM 16138 H2 TIP3W5424 54.842 56.309 9.575 0.00 0.00 WT1 +ATOM 16139 OH2 TIP3W5425 49.920 29.336 38.392 0.00 0.00 WT1 +ATOM 16140 H1 TIP3W5425 49.624 29.542 37.505 0.00 0.00 WT1 +ATOM 16141 H2 TIP3W5425 49.503 29.998 38.944 0.00 0.00 WT1 +ATOM 16142 OH2 TIP3W5426 52.166 50.657 0.924 0.00 0.00 WT1 +ATOM 16143 H1 TIP3W5426 52.685 51.134 0.276 0.00 0.00 WT1 +ATOM 16144 H2 TIP3W5426 52.590 49.801 0.988 0.00 0.00 WT1 +ATOM 16145 OH2 TIP3W5427 50.633 44.944 21.436 0.00 0.00 WT1 +ATOM 16146 H1 TIP3W5427 49.930 44.303 21.543 0.00 0.00 WT1 +ATOM 16147 H2 TIP3W5427 50.679 45.093 20.492 0.00 0.00 WT1 +ATOM 16148 OH2 TIP3W5428 62.297 57.669 66.224 0.00 0.00 WT1 +ATOM 16149 H1 TIP3W5428 62.919 57.425 66.909 0.00 0.00 WT1 +ATOM 16150 H2 TIP3W5428 61.459 57.318 66.525 0.00 0.00 WT1 +ATOM 16151 OH2 TIP3W5429 10.750 37.099 4.830 0.00 0.00 WT1 +ATOM 16152 H1 TIP3W5429 11.532 36.622 4.551 0.00 0.00 WT1 +ATOM 16153 H2 TIP3W5429 10.890 37.993 4.519 0.00 0.00 WT1 +ATOM 16154 OH2 TIP3W5430 49.403 69.094 29.283 0.00 0.00 WT1 +ATOM 16155 H1 TIP3W5430 49.665 68.281 29.716 0.00 0.00 WT1 +ATOM 16156 H2 TIP3W5430 49.807 69.045 28.416 0.00 0.00 WT1 +ATOM 16157 OH2 TIP3W5431 66.455 58.782 49.494 0.00 0.00 WT1 +ATOM 16158 H1 TIP3W5431 66.073 59.491 50.010 0.00 0.00 WT1 +ATOM 16159 H2 TIP3W5431 66.879 58.216 50.140 0.00 0.00 WT1 +ATOM 16160 OH2 TIP3W5432 49.855 16.262 24.793 0.00 0.00 WT1 +ATOM 16161 H1 TIP3W5432 50.797 16.126 24.686 0.00 0.00 WT1 +ATOM 16162 H2 TIP3W5432 49.451 15.560 24.283 0.00 0.00 WT1 +ATOM 16163 OH2 TIP3W5433 45.623 47.333 26.722 0.00 0.00 WT1 +ATOM 16164 H1 TIP3W5433 44.818 47.275 26.207 0.00 0.00 WT1 +ATOM 16165 H2 TIP3W5433 46.272 47.687 26.114 0.00 0.00 WT1 +ATOM 16166 OH2 TIP3W5434 2.629 25.910 30.516 0.00 0.00 WT1 +ATOM 16167 H1 TIP3W5434 3.160 26.303 31.209 0.00 0.00 WT1 +ATOM 16168 H2 TIP3W5434 2.011 25.344 30.980 0.00 0.00 WT1 +ATOM 16169 OH2 TIP3W5435 34.848 6.239 50.061 0.00 0.00 WT1 +ATOM 16170 H1 TIP3W5435 35.304 5.533 49.602 0.00 0.00 WT1 +ATOM 16171 H2 TIP3W5435 34.496 6.791 49.363 0.00 0.00 WT1 +ATOM 16172 OH2 TIP3W5436 17.843 64.376 47.145 0.00 0.00 WT1 +ATOM 16173 H1 TIP3W5436 18.115 65.143 47.649 0.00 0.00 WT1 +ATOM 16174 H2 TIP3W5436 17.287 64.729 46.451 0.00 0.00 WT1 +ATOM 16175 OH2 TIP3W5437 50.131 37.025 2.363 0.00 0.00 WT1 +ATOM 16176 H1 TIP3W5437 50.320 37.517 3.162 0.00 0.00 WT1 +ATOM 16177 H2 TIP3W5437 49.372 37.467 1.983 0.00 0.00 WT1 +ATOM 16178 OH2 TIP3W5438 57.035 37.048 37.995 0.00 0.00 WT1 +ATOM 16179 H1 TIP3W5438 56.362 36.879 37.335 0.00 0.00 WT1 +ATOM 16180 H2 TIP3W5438 57.860 37.013 37.511 0.00 0.00 WT1 +ATOM 16181 OH2 TIP3W5439 52.137 68.753 33.247 0.00 0.00 WT1 +ATOM 16182 H1 TIP3W5439 52.661 68.081 32.810 0.00 0.00 WT1 +ATOM 16183 H2 TIP3W5439 51.243 68.413 33.224 0.00 0.00 WT1 +ATOM 16184 OH2 TIP3W5440 49.096 4.797 52.829 0.00 0.00 WT1 +ATOM 16185 H1 TIP3W5440 49.602 3.996 52.690 0.00 0.00 WT1 +ATOM 16186 H2 TIP3W5440 48.205 4.491 53.001 0.00 0.00 WT1 +ATOM 16187 OH2 TIP3W5441 46.590 18.697 33.984 0.00 0.00 WT1 +ATOM 16188 H1 TIP3W5441 47.304 19.171 34.411 0.00 0.00 WT1 +ATOM 16189 H2 TIP3W5441 46.623 18.984 33.072 0.00 0.00 WT1 +ATOM 16190 OH2 TIP3W5442 23.358 33.791 5.329 0.00 0.00 WT1 +ATOM 16191 H1 TIP3W5442 22.520 34.204 5.119 0.00 0.00 WT1 +ATOM 16192 H2 TIP3W5442 23.376 32.999 4.791 0.00 0.00 WT1 +ATOM 16193 OH2 TIP3W5443 9.930 4.466 24.717 0.00 0.00 WT1 +ATOM 16194 H1 TIP3W5443 10.637 3.899 24.409 0.00 0.00 WT1 +ATOM 16195 H2 TIP3W5443 9.130 4.048 24.396 0.00 0.00 WT1 +ATOM 16196 OH2 TIP3W5444 44.411 8.439 44.622 0.00 0.00 WT1 +ATOM 16197 H1 TIP3W5444 43.499 8.728 44.649 0.00 0.00 WT1 +ATOM 16198 H2 TIP3W5444 44.387 7.534 44.932 0.00 0.00 WT1 +ATOM 16199 OH2 TIP3W5445 11.592 59.716 41.917 0.00 0.00 WT1 +ATOM 16200 H1 TIP3W5445 10.890 59.397 42.485 0.00 0.00 WT1 +ATOM 16201 H2 TIP3W5445 11.971 58.924 41.536 0.00 0.00 WT1 +ATOM 16202 OH2 TIP3W5446 24.452 44.854 16.081 0.00 0.00 WT1 +ATOM 16203 H1 TIP3W5446 24.211 44.376 15.288 0.00 0.00 WT1 +ATOM 16204 H2 TIP3W5446 24.940 45.615 15.765 0.00 0.00 WT1 +ATOM 16205 OH2 TIP3W5447 53.218 19.621 44.379 0.00 0.00 WT1 +ATOM 16206 H1 TIP3W5447 53.538 20.338 43.832 0.00 0.00 WT1 +ATOM 16207 H2 TIP3W5447 52.274 19.769 44.440 0.00 0.00 WT1 +ATOM 16208 OH2 TIP3W5448 36.565 32.473 61.509 0.00 0.00 WT1 +ATOM 16209 H1 TIP3W5448 36.761 32.821 62.379 0.00 0.00 WT1 +ATOM 16210 H2 TIP3W5448 37.421 32.360 61.096 0.00 0.00 WT1 +ATOM 16211 OH2 TIP3W5450 26.181 69.798 40.061 0.00 0.00 WT1 +ATOM 16212 H1 TIP3W5450 26.538 69.743 39.175 0.00 0.00 WT1 +ATOM 16213 H2 TIP3W5450 26.899 70.148 40.588 0.00 0.00 WT1 +ATOM 16214 OH2 TIP3W5452 43.660 1.419 17.715 0.00 0.00 WT1 +ATOM 16215 H1 TIP3W5452 44.389 1.816 17.239 0.00 0.00 WT1 +ATOM 16216 H2 TIP3W5452 44.038 0.643 18.130 0.00 0.00 WT1 +ATOM 16217 OH2 TIP3W5453 15.106 33.657 39.860 0.00 0.00 WT1 +ATOM 16218 H1 TIP3W5453 14.337 33.540 40.418 0.00 0.00 WT1 +ATOM 16219 H2 TIP3W5453 15.665 32.906 40.060 0.00 0.00 WT1 +ATOM 16220 OH2 TIP3W5454 56.621 21.018 31.366 0.00 0.00 WT1 +ATOM 16221 H1 TIP3W5454 56.121 20.203 31.414 0.00 0.00 WT1 +ATOM 16222 H2 TIP3W5454 56.146 21.625 31.933 0.00 0.00 WT1 +ATOM 16223 OH2 TIP3W5455 41.885 35.610 24.913 0.00 0.00 WT1 +ATOM 16224 H1 TIP3W5455 41.545 35.935 24.079 0.00 0.00 WT1 +ATOM 16225 H2 TIP3W5455 42.513 34.931 24.667 0.00 0.00 WT1 +ATOM 16226 OH2 TIP3W5458 1.656 9.820 0.619 0.00 0.00 WT1 +ATOM 16227 H1 TIP3W5458 2.020 9.002 0.957 0.00 0.00 WT1 +ATOM 16228 H2 TIP3W5458 1.916 9.837 -0.301 0.00 0.00 WT1 +ATOM 16229 OH2 TIP3W5459 42.860 41.996 6.542 0.00 0.00 WT1 +ATOM 16230 H1 TIP3W5459 42.836 42.863 6.137 0.00 0.00 WT1 +ATOM 16231 H2 TIP3W5459 42.792 41.386 5.807 0.00 0.00 WT1 +ATOM 16232 OH2 TIP3W5460 41.371 19.757 3.037 0.00 0.00 WT1 +ATOM 16233 H1 TIP3W5460 40.898 18.968 3.302 0.00 0.00 WT1 +ATOM 16234 H2 TIP3W5460 42.291 19.491 3.021 0.00 0.00 WT1 +ATOM 16235 OH2 TIP3W5461 37.944 57.455 38.742 0.00 0.00 WT1 +ATOM 16236 H1 TIP3W5461 37.901 57.543 39.694 0.00 0.00 WT1 +ATOM 16237 H2 TIP3W5461 37.303 56.776 38.534 0.00 0.00 WT1 +ATOM 16238 OH2 TIP3W5462 61.671 9.467 60.953 0.00 0.00 WT1 +ATOM 16239 H1 TIP3W5462 62.073 10.248 61.332 0.00 0.00 WT1 +ATOM 16240 H2 TIP3W5462 60.947 9.259 61.544 0.00 0.00 WT1 +ATOM 16241 OH2 TIP3W5463 49.927 44.903 43.406 0.00 0.00 WT1 +ATOM 16242 H1 TIP3W5463 50.245 44.060 43.729 0.00 0.00 WT1 +ATOM 16243 H2 TIP3W5463 50.323 44.993 42.539 0.00 0.00 WT1 +ATOM 16244 OH2 TIP3W5464 11.183 32.791 49.489 0.00 0.00 WT1 +ATOM 16245 H1 TIP3W5464 10.301 32.452 49.335 0.00 0.00 WT1 +ATOM 16246 H2 TIP3W5464 11.752 32.025 49.406 0.00 0.00 WT1 +ATOM 16247 OH2 TIP3W5466 26.063 13.894 65.116 0.00 0.00 WT1 +ATOM 16248 H1 TIP3W5466 26.723 14.403 64.645 0.00 0.00 WT1 +ATOM 16249 H2 TIP3W5466 26.496 13.632 65.928 0.00 0.00 WT1 +ATOM 16250 OH2 TIP3W5469 53.883 31.558 3.744 0.00 0.00 WT1 +ATOM 16251 H1 TIP3W5469 54.653 31.612 4.310 0.00 0.00 WT1 +ATOM 16252 H2 TIP3W5469 53.344 30.871 4.136 0.00 0.00 WT1 +ATOM 16253 OH2 TIP3W5470 24.126 16.358 43.459 0.00 0.00 WT1 +ATOM 16254 H1 TIP3W5470 23.554 16.968 42.992 0.00 0.00 WT1 +ATOM 16255 H2 TIP3W5470 23.669 16.184 44.282 0.00 0.00 WT1 +ATOM 16256 OH2 TIP3W5472 5.087 59.759 48.754 0.00 0.00 WT1 +ATOM 16257 H1 TIP3W5472 5.298 60.617 49.122 0.00 0.00 WT1 +ATOM 16258 H2 TIP3W5472 4.454 59.945 48.060 0.00 0.00 WT1 +ATOM 16259 OH2 TIP3W5473 25.732 2.937 29.123 0.00 0.00 WT1 +ATOM 16260 H1 TIP3W5473 25.033 2.336 29.382 0.00 0.00 WT1 +ATOM 16261 H2 TIP3W5473 25.418 3.801 29.388 0.00 0.00 WT1 +ATOM 16262 OH2 TIP3W5474 47.002 52.538 49.452 0.00 0.00 WT1 +ATOM 16263 H1 TIP3W5474 46.262 52.702 48.867 0.00 0.00 WT1 +ATOM 16264 H2 TIP3W5474 47.755 52.450 48.866 0.00 0.00 WT1 +ATOM 16265 OH2 TIP3W5475 36.236 60.451 28.869 0.00 0.00 WT1 +ATOM 16266 H1 TIP3W5475 35.972 61.251 28.414 0.00 0.00 WT1 +ATOM 16267 H2 TIP3W5475 36.644 59.913 28.190 0.00 0.00 WT1 +ATOM 16268 OH2 TIP3W5476 7.850 9.865 59.708 0.00 0.00 WT1 +ATOM 16269 H1 TIP3W5476 7.349 9.432 60.400 0.00 0.00 WT1 +ATOM 16270 H2 TIP3W5476 8.001 10.750 60.040 0.00 0.00 WT1 +ATOM 16271 OH2 TIP3W5477 59.992 29.390 30.891 0.00 0.00 WT1 +ATOM 16272 H1 TIP3W5477 60.127 30.172 31.427 0.00 0.00 WT1 +ATOM 16273 H2 TIP3W5477 60.869 29.150 30.592 0.00 0.00 WT1 +ATOM 16274 OH2 TIP3W5478 5.548 17.221 16.927 0.00 0.00 WT1 +ATOM 16275 H1 TIP3W5478 5.832 18.127 17.045 0.00 0.00 WT1 +ATOM 16276 H2 TIP3W5478 6.337 16.701 17.079 0.00 0.00 WT1 +ATOM 16277 OH2 TIP3W5479 17.225 45.071 52.175 0.00 0.00 WT1 +ATOM 16278 H1 TIP3W5479 18.140 44.878 51.971 0.00 0.00 WT1 +ATOM 16279 H2 TIP3W5479 17.263 45.602 52.970 0.00 0.00 WT1 +ATOM 16280 OH2 TIP3W5480 58.541 21.767 61.964 0.00 0.00 WT1 +ATOM 16281 H1 TIP3W5480 58.516 22.543 61.404 0.00 0.00 WT1 +ATOM 16282 H2 TIP3W5480 59.337 21.873 62.486 0.00 0.00 WT1 +ATOM 16283 OH2 TIP3W5481 11.096 29.487 31.212 0.00 0.00 WT1 +ATOM 16284 H1 TIP3W5481 11.531 30.091 31.813 0.00 0.00 WT1 +ATOM 16285 H2 TIP3W5481 11.564 29.592 30.384 0.00 0.00 WT1 +ATOM 16286 OH2 TIP3W5482 63.243 53.563 13.491 0.00 0.00 WT1 +ATOM 16287 H1 TIP3W5482 63.114 54.511 13.453 0.00 0.00 WT1 +ATOM 16288 H2 TIP3W5482 62.393 53.195 13.251 0.00 0.00 WT1 +ATOM 16289 OH2 TIP3W5483 9.058 32.202 22.505 0.00 0.00 WT1 +ATOM 16290 H1 TIP3W5483 8.990 31.291 22.792 0.00 0.00 WT1 +ATOM 16291 H2 TIP3W5483 8.956 32.715 23.307 0.00 0.00 WT1 +ATOM 16292 OH2 TIP3W5484 49.815 15.799 41.482 0.00 0.00 WT1 +ATOM 16293 H1 TIP3W5484 50.574 15.667 42.050 0.00 0.00 WT1 +ATOM 16294 H2 TIP3W5484 50.177 16.180 40.682 0.00 0.00 WT1 +ATOM 16295 OH2 TIP3W5485 51.657 18.247 31.244 0.00 0.00 WT1 +ATOM 16296 H1 TIP3W5485 51.115 18.667 30.576 0.00 0.00 WT1 +ATOM 16297 H2 TIP3W5485 52.302 18.913 31.483 0.00 0.00 WT1 +ATOM 16298 OH2 TIP3W5486 52.090 46.893 22.614 0.00 0.00 WT1 +ATOM 16299 H1 TIP3W5486 52.527 46.700 23.443 0.00 0.00 WT1 +ATOM 16300 H2 TIP3W5486 51.659 46.073 22.372 0.00 0.00 WT1 +ATOM 16301 OH2 TIP3W5487 16.588 15.293 42.578 0.00 0.00 WT1 +ATOM 16302 H1 TIP3W5487 16.227 16.133 42.295 0.00 0.00 WT1 +ATOM 16303 H2 TIP3W5487 16.317 15.211 43.493 0.00 0.00 WT1 +ATOM 16304 OH2 TIP3W5488 13.387 7.085 42.188 0.00 0.00 WT1 +ATOM 16305 H1 TIP3W5488 13.152 7.205 41.268 0.00 0.00 WT1 +ATOM 16306 H2 TIP3W5488 12.600 6.715 42.590 0.00 0.00 WT1 +ATOM 16307 OH2 TIP3W5489 17.999 8.843 34.953 0.00 0.00 WT1 +ATOM 16308 H1 TIP3W5489 18.473 8.654 35.762 0.00 0.00 WT1 +ATOM 16309 H2 TIP3W5489 18.034 9.796 34.871 0.00 0.00 WT1 +ATOM 16310 OH2 TIP3W5491 52.118 10.799 59.962 0.00 0.00 WT1 +ATOM 16311 H1 TIP3W5491 52.660 10.238 60.516 0.00 0.00 WT1 +ATOM 16312 H2 TIP3W5491 52.709 11.098 59.271 0.00 0.00 WT1 +ATOM 16313 OH2 TIP3W5492 62.886 6.045 10.251 0.00 0.00 WT1 +ATOM 16314 H1 TIP3W5492 63.224 6.802 9.771 0.00 0.00 WT1 +ATOM 16315 H2 TIP3W5492 63.298 5.291 9.830 0.00 0.00 WT1 +ATOM 16316 OH2 TIP3W5493 62.812 24.486 64.691 0.00 0.00 WT1 +ATOM 16317 H1 TIP3W5493 62.253 24.665 65.448 0.00 0.00 WT1 +ATOM 16318 H2 TIP3W5493 62.554 25.141 64.042 0.00 0.00 WT1 +ATOM 16319 OH2 TIP3W5494 65.489 55.353 65.908 0.00 0.00 WT1 +ATOM 16320 H1 TIP3W5494 64.846 55.214 65.212 0.00 0.00 WT1 +ATOM 16321 H2 TIP3W5494 66.265 55.684 65.455 0.00 0.00 WT1 +ATOM 16322 OH2 TIP3W5495 64.655 50.410 18.601 0.00 0.00 WT1 +ATOM 16323 H1 TIP3W5495 64.925 50.352 19.517 0.00 0.00 WT1 +ATOM 16324 H2 TIP3W5495 64.262 51.279 18.521 0.00 0.00 WT1 +ATOM 16325 OH2 TIP3W5496 7.585 39.479 46.997 0.00 0.00 WT1 +ATOM 16326 H1 TIP3W5496 7.473 39.762 46.089 0.00 0.00 WT1 +ATOM 16327 H2 TIP3W5496 7.257 40.211 47.519 0.00 0.00 WT1 +ATOM 16328 OH2 TIP3W5497 39.453 12.703 31.626 0.00 0.00 WT1 +ATOM 16329 H1 TIP3W5497 39.873 12.018 32.146 0.00 0.00 WT1 +ATOM 16330 H2 TIP3W5497 38.593 12.818 32.031 0.00 0.00 WT1 +ATOM 16331 OH2 TIP3W5498 35.863 60.312 17.576 0.00 0.00 WT1 +ATOM 16332 H1 TIP3W5498 35.485 59.940 18.372 0.00 0.00 WT1 +ATOM 16333 H2 TIP3W5498 35.234 60.979 17.299 0.00 0.00 WT1 +ATOM 16334 OH2 TIP3W5499 20.992 4.983 11.720 0.00 0.00 WT1 +ATOM 16335 H1 TIP3W5499 21.341 5.610 12.353 0.00 0.00 WT1 +ATOM 16336 H2 TIP3W5499 20.456 4.386 12.244 0.00 0.00 WT1 +ATOM 16337 OH2 TIP3W5500 18.493 5.585 27.314 0.00 0.00 WT1 +ATOM 16338 H1 TIP3W5500 17.555 5.767 27.257 0.00 0.00 WT1 +ATOM 16339 H2 TIP3W5500 18.581 5.016 28.079 0.00 0.00 WT1 +ATOM 16340 OH2 TIP3W5503 56.896 50.840 10.478 0.00 0.00 WT1 +ATOM 16341 H1 TIP3W5503 56.740 51.666 10.019 0.00 0.00 WT1 +ATOM 16342 H2 TIP3W5503 56.186 50.267 10.188 0.00 0.00 WT1 +ATOM 16343 OH2 TIP3W5504 32.505 52.249 68.936 0.00 0.00 WT1 +ATOM 16344 H1 TIP3W5504 32.176 53.025 68.482 0.00 0.00 WT1 +ATOM 16345 H2 TIP3W5504 33.453 52.276 68.801 0.00 0.00 WT1 +ATOM 16346 OH2 TIP3W5505 70.637 23.232 20.267 0.00 0.00 WT1 +ATOM 16347 H1 TIP3W5505 70.658 22.624 19.528 0.00 0.00 WT1 +ATOM 16348 H2 TIP3W5505 70.701 22.671 21.040 0.00 0.00 WT1 +ATOM 16349 OH2 TIP3W5506 26.215 45.746 67.368 0.00 0.00 WT1 +ATOM 16350 H1 TIP3W5506 25.891 45.172 66.674 0.00 0.00 WT1 +ATOM 16351 H2 TIP3W5506 27.168 45.674 67.314 0.00 0.00 WT1 +ATOM 16352 OH2 TIP3W5507 18.678 22.404 53.944 0.00 0.00 WT1 +ATOM 16353 H1 TIP3W5507 18.581 23.146 54.541 0.00 0.00 WT1 +ATOM 16354 H2 TIP3W5507 18.727 21.639 54.517 0.00 0.00 WT1 +ATOM 16355 OH2 TIP3W5510 26.891 37.548 1.064 0.00 0.00 WT1 +ATOM 16356 H1 TIP3W5510 27.354 37.880 0.295 0.00 0.00 WT1 +ATOM 16357 H2 TIP3W5510 26.292 38.253 1.308 0.00 0.00 WT1 +ATOM 16358 OH2 TIP3W5511 17.525 43.736 65.411 0.00 0.00 WT1 +ATOM 16359 H1 TIP3W5511 16.795 43.940 65.996 0.00 0.00 WT1 +ATOM 16360 H2 TIP3W5511 17.712 44.562 64.964 0.00 0.00 WT1 +ATOM 16361 OH2 TIP3W5512 11.035 65.412 59.186 0.00 0.00 WT1 +ATOM 16362 H1 TIP3W5512 10.884 66.353 59.279 0.00 0.00 WT1 +ATOM 16363 H2 TIP3W5512 10.709 65.035 60.003 0.00 0.00 WT1 +ATOM 16364 OH2 TIP3W5514 56.941 1.794 9.655 0.00 0.00 WT1 +ATOM 16365 H1 TIP3W5514 56.431 1.589 8.872 0.00 0.00 WT1 +ATOM 16366 H2 TIP3W5514 57.853 1.752 9.366 0.00 0.00 WT1 +ATOM 16367 OH2 TIP3W5515 17.555 25.673 28.725 0.00 0.00 WT1 +ATOM 16368 H1 TIP3W5515 17.477 25.504 29.664 0.00 0.00 WT1 +ATOM 16369 H2 TIP3W5515 16.847 26.287 28.532 0.00 0.00 WT1 +ATOM 16370 OH2 TIP3W5516 12.267 29.296 24.597 0.00 0.00 WT1 +ATOM 16371 H1 TIP3W5516 11.977 28.530 25.093 0.00 0.00 WT1 +ATOM 16372 H2 TIP3W5516 11.763 30.023 24.961 0.00 0.00 WT1 +ATOM 16373 OH2 TIP3W5517 56.849 1.598 58.817 0.00 0.00 WT1 +ATOM 16374 H1 TIP3W5517 56.720 2.358 58.249 0.00 0.00 WT1 +ATOM 16375 H2 TIP3W5517 57.654 1.192 58.497 0.00 0.00 WT1 +ATOM 16376 OH2 TIP3W5519 1.551 66.619 10.039 0.00 0.00 WT1 +ATOM 16377 H1 TIP3W5519 1.679 67.545 10.246 0.00 0.00 WT1 +ATOM 16378 H2 TIP3W5519 0.877 66.616 9.359 0.00 0.00 WT1 +ATOM 16379 OH2 TIP3W5521 35.040 13.384 65.999 0.00 0.00 WT1 +ATOM 16380 H1 TIP3W5521 34.540 12.796 66.567 0.00 0.00 WT1 +ATOM 16381 H2 TIP3W5521 35.411 12.811 65.328 0.00 0.00 WT1 +ATOM 16382 OH2 TIP3W5522 68.577 4.297 3.133 0.00 0.00 WT1 +ATOM 16383 H1 TIP3W5522 68.038 4.463 3.907 0.00 0.00 WT1 +ATOM 16384 H2 TIP3W5522 68.962 3.435 3.290 0.00 0.00 WT1 +ATOM 16385 OH2 TIP3W5523 65.402 54.944 1.467 0.00 0.00 WT1 +ATOM 16386 H1 TIP3W5523 65.868 54.567 2.213 0.00 0.00 WT1 +ATOM 16387 H2 TIP3W5523 65.884 55.745 1.263 0.00 0.00 WT1 +ATOM 16388 OH2 TIP3W5524 55.130 38.812 6.971 0.00 0.00 WT1 +ATOM 16389 H1 TIP3W5524 54.696 39.663 6.913 0.00 0.00 WT1 +ATOM 16390 H2 TIP3W5524 55.075 38.577 7.897 0.00 0.00 WT1 +ATOM 16391 OH2 TIP3W5525 52.100 68.382 1.268 0.00 0.00 WT1 +ATOM 16392 H1 TIP3W5525 52.605 67.813 1.849 0.00 0.00 WT1 +ATOM 16393 H2 TIP3W5525 51.213 68.368 1.629 0.00 0.00 WT1 +ATOM 16394 OH2 TIP3W5526 55.630 37.146 16.688 0.00 0.00 WT1 +ATOM 16395 H1 TIP3W5526 55.806 37.933 16.172 0.00 0.00 WT1 +ATOM 16396 H2 TIP3W5526 55.951 36.426 16.145 0.00 0.00 WT1 +ATOM 16397 OH2 TIP3W5527 31.296 3.152 56.436 0.00 0.00 WT1 +ATOM 16398 H1 TIP3W5527 31.310 4.036 56.069 0.00 0.00 WT1 +ATOM 16399 H2 TIP3W5527 30.443 3.085 56.866 0.00 0.00 WT1 +ATOM 16400 OH2 TIP3W5528 27.061 38.489 60.812 0.00 0.00 WT1 +ATOM 16401 H1 TIP3W5528 26.685 37.614 60.912 0.00 0.00 WT1 +ATOM 16402 H2 TIP3W5528 26.346 39.083 61.039 0.00 0.00 WT1 +ATOM 16403 OH2 TIP3W5529 59.810 67.340 46.332 0.00 0.00 WT1 +ATOM 16404 H1 TIP3W5529 59.426 66.470 46.437 0.00 0.00 WT1 +ATOM 16405 H2 TIP3W5529 59.113 67.864 45.937 0.00 0.00 WT1 +ATOM 16406 OH2 TIP3W5530 58.530 24.383 21.141 0.00 0.00 WT1 +ATOM 16407 H1 TIP3W5530 59.149 24.796 20.539 0.00 0.00 WT1 +ATOM 16408 H2 TIP3W5530 57.817 24.078 20.579 0.00 0.00 WT1 +ATOM 16409 OH2 TIP3W5533 57.103 10.532 68.241 0.00 0.00 WT1 +ATOM 16410 H1 TIP3W5533 57.510 10.678 67.387 0.00 0.00 WT1 +ATOM 16411 H2 TIP3W5533 56.740 11.384 68.483 0.00 0.00 WT1 +ATOM 16412 OH2 TIP3W5536 18.042 41.039 51.311 0.00 0.00 WT1 +ATOM 16413 H1 TIP3W5536 17.460 41.794 51.220 0.00 0.00 WT1 +ATOM 16414 H2 TIP3W5536 17.947 40.562 50.486 0.00 0.00 WT1 +ATOM 16415 OH2 TIP3W5538 63.707 24.521 14.826 0.00 0.00 WT1 +ATOM 16416 H1 TIP3W5538 63.985 24.456 15.739 0.00 0.00 WT1 +ATOM 16417 H2 TIP3W5538 62.751 24.542 14.867 0.00 0.00 WT1 +ATOM 16418 OH2 TIP3W5539 15.166 7.774 2.781 0.00 0.00 WT1 +ATOM 16419 H1 TIP3W5539 15.199 8.715 2.607 0.00 0.00 WT1 +ATOM 16420 H2 TIP3W5539 15.953 7.425 2.364 0.00 0.00 WT1 +ATOM 16421 OH2 TIP3W5541 70.276 70.868 48.228 0.00 0.00 WT1 +ATOM 16422 H1 TIP3W5541 70.684 70.008 48.119 0.00 0.00 WT1 +ATOM 16423 H2 TIP3W5541 69.421 70.783 47.806 0.00 0.00 WT1 +ATOM 16424 OH2 TIP3W5542 43.801 57.270 19.039 0.00 0.00 WT1 +ATOM 16425 H1 TIP3W5542 44.151 57.753 18.290 0.00 0.00 WT1 +ATOM 16426 H2 TIP3W5542 43.828 56.353 18.766 0.00 0.00 WT1 +ATOM 16427 OH2 TIP3W5543 13.930 64.393 69.877 0.00 0.00 WT1 +ATOM 16428 H1 TIP3W5543 14.744 64.046 69.514 0.00 0.00 WT1 +ATOM 16429 H2 TIP3W5543 13.521 63.644 70.309 0.00 0.00 WT1 +ATOM 16430 OH2 TIP3W5544 15.731 2.514 0.434 0.00 0.00 WT1 +ATOM 16431 H1 TIP3W5544 15.505 1.629 0.148 0.00 0.00 WT1 +ATOM 16432 H2 TIP3W5544 14.892 2.970 0.490 0.00 0.00 WT1 +ATOM 16433 OH2 TIP3W5545 29.132 69.511 21.024 0.00 0.00 WT1 +ATOM 16434 H1 TIP3W5545 29.985 69.730 20.647 0.00 0.00 WT1 +ATOM 16435 H2 TIP3W5545 29.139 68.557 21.095 0.00 0.00 WT1 +ATOM 16436 OH2 TIP3W5546 19.334 27.832 65.780 0.00 0.00 WT1 +ATOM 16437 H1 TIP3W5546 19.973 27.133 65.918 0.00 0.00 WT1 +ATOM 16438 H2 TIP3W5546 18.756 27.781 66.541 0.00 0.00 WT1 +ATOM 16439 OH2 TIP3W5547 48.026 54.967 16.416 0.00 0.00 WT1 +ATOM 16440 H1 TIP3W5547 48.920 54.936 16.076 0.00 0.00 WT1 +ATOM 16441 H2 TIP3W5547 47.841 55.901 16.518 0.00 0.00 WT1 +ATOM 16442 OH2 TIP3W5548 31.573 12.449 54.578 0.00 0.00 WT1 +ATOM 16443 H1 TIP3W5548 31.775 11.582 54.225 0.00 0.00 WT1 +ATOM 16444 H2 TIP3W5548 32.073 12.499 55.393 0.00 0.00 WT1 +ATOM 16445 OH2 TIP3W5549 29.883 16.642 0.331 0.00 0.00 WT1 +ATOM 16446 H1 TIP3W5549 29.070 16.815 0.806 0.00 0.00 WT1 +ATOM 16447 H2 TIP3W5549 30.439 16.187 0.964 0.00 0.00 WT1 +ATOM 16448 OH2 TIP3W5550 27.674 10.724 52.910 0.00 0.00 WT1 +ATOM 16449 H1 TIP3W5550 28.189 11.502 53.125 0.00 0.00 WT1 +ATOM 16450 H2 TIP3W5550 28.303 10.123 52.511 0.00 0.00 WT1 +ATOM 16451 OH2 TIP3W5552 54.248 20.942 50.439 0.00 0.00 WT1 +ATOM 16452 H1 TIP3W5552 55.103 20.983 50.868 0.00 0.00 WT1 +ATOM 16453 H2 TIP3W5552 54.230 21.709 49.866 0.00 0.00 WT1 +ATOM 16454 OH2 TIP3W5553 7.077 42.127 21.180 0.00 0.00 WT1 +ATOM 16455 H1 TIP3W5553 7.956 42.496 21.269 0.00 0.00 WT1 +ATOM 16456 H2 TIP3W5553 6.633 42.366 21.994 0.00 0.00 WT1 +ATOM 16457 OH2 TIP3W5556 39.260 2.234 16.831 0.00 0.00 WT1 +ATOM 16458 H1 TIP3W5556 38.657 1.490 16.833 0.00 0.00 WT1 +ATOM 16459 H2 TIP3W5556 39.086 2.681 16.002 0.00 0.00 WT1 +ATOM 16460 OH2 TIP3W5558 23.533 17.555 20.604 0.00 0.00 WT1 +ATOM 16461 H1 TIP3W5558 23.945 16.850 21.103 0.00 0.00 WT1 +ATOM 16462 H2 TIP3W5558 23.952 17.518 19.745 0.00 0.00 WT1 +ATOM 16463 OH2 TIP3W5562 58.743 57.448 47.493 0.00 0.00 WT1 +ATOM 16464 H1 TIP3W5562 58.046 57.640 46.866 0.00 0.00 WT1 +ATOM 16465 H2 TIP3W5562 59.542 57.434 46.966 0.00 0.00 WT1 +ATOM 16466 OH2 TIP3W5563 49.616 12.853 17.187 0.00 0.00 WT1 +ATOM 16467 H1 TIP3W5563 49.998 12.289 16.515 0.00 0.00 WT1 +ATOM 16468 H2 TIP3W5563 50.340 13.043 17.783 0.00 0.00 WT1 +ATOM 16469 OH2 TIP3W5564 62.243 18.430 11.811 0.00 0.00 WT1 +ATOM 16470 H1 TIP3W5564 62.467 19.319 12.088 0.00 0.00 WT1 +ATOM 16471 H2 TIP3W5564 62.307 17.907 12.609 0.00 0.00 WT1 +ATOM 16472 OH2 TIP3W5565 30.105 16.453 5.303 0.00 0.00 WT1 +ATOM 16473 H1 TIP3W5565 29.483 16.343 4.584 0.00 0.00 WT1 +ATOM 16474 H2 TIP3W5565 29.868 17.291 5.700 0.00 0.00 WT1 +ATOM 16475 OH2 TIP3W5566 23.449 56.604 47.267 0.00 0.00 WT1 +ATOM 16476 H1 TIP3W5566 23.456 57.432 47.746 0.00 0.00 WT1 +ATOM 16477 H2 TIP3W5566 24.371 56.350 47.215 0.00 0.00 WT1 +ATOM 16478 OH2 TIP3W5567 47.452 27.377 8.330 0.00 0.00 WT1 +ATOM 16479 H1 TIP3W5567 47.955 26.971 7.624 0.00 0.00 WT1 +ATOM 16480 H2 TIP3W5567 47.893 27.096 9.132 0.00 0.00 WT1 +ATOM 16481 OH2 TIP3W5568 64.050 20.666 15.758 0.00 0.00 WT1 +ATOM 16482 H1 TIP3W5568 63.324 20.138 16.090 0.00 0.00 WT1 +ATOM 16483 H2 TIP3W5568 64.824 20.312 16.195 0.00 0.00 WT1 +ATOM 16484 OH2 TIP3W5569 48.906 27.483 64.756 0.00 0.00 WT1 +ATOM 16485 H1 TIP3W5569 49.144 26.754 64.183 0.00 0.00 WT1 +ATOM 16486 H2 TIP3W5569 48.898 27.105 65.635 0.00 0.00 WT1 +ATOM 16487 OH2 TIP3W5571 4.714 47.216 6.617 0.00 0.00 WT1 +ATOM 16488 H1 TIP3W5571 5.547 47.215 6.144 0.00 0.00 WT1 +ATOM 16489 H2 TIP3W5571 4.810 47.910 7.269 0.00 0.00 WT1 +ATOM 16490 OH2 TIP3W5573 58.384 37.198 52.977 0.00 0.00 WT1 +ATOM 16491 H1 TIP3W5573 58.147 36.739 53.783 0.00 0.00 WT1 +ATOM 16492 H2 TIP3W5573 59.289 36.935 52.809 0.00 0.00 WT1 +ATOM 16493 OH2 TIP3W5575 48.948 56.382 19.689 0.00 0.00 WT1 +ATOM 16494 H1 TIP3W5575 48.807 56.749 20.562 0.00 0.00 WT1 +ATOM 16495 H2 TIP3W5575 49.851 56.614 19.474 0.00 0.00 WT1 +ATOM 16496 OH2 TIP3W5576 44.819 5.402 18.529 0.00 0.00 WT1 +ATOM 16497 H1 TIP3W5576 44.053 5.968 18.617 0.00 0.00 WT1 +ATOM 16498 H2 TIP3W5576 45.543 5.921 18.879 0.00 0.00 WT1 +ATOM 16499 OH2 TIP3W5577 26.155 19.967 56.099 0.00 0.00 WT1 +ATOM 16500 H1 TIP3W5577 25.439 20.527 56.398 0.00 0.00 WT1 +ATOM 16501 H2 TIP3W5577 26.766 20.566 55.670 0.00 0.00 WT1 +ATOM 16502 OH2 TIP3W5578 57.954 23.717 59.719 0.00 0.00 WT1 +ATOM 16503 H1 TIP3W5578 57.322 24.257 60.192 0.00 0.00 WT1 +ATOM 16504 H2 TIP3W5578 57.420 23.177 59.135 0.00 0.00 WT1 +ATOM 16505 OH2 TIP3W5579 2.993 47.326 50.477 0.00 0.00 WT1 +ATOM 16506 H1 TIP3W5579 3.902 47.590 50.623 0.00 0.00 WT1 +ATOM 16507 H2 TIP3W5579 2.889 46.528 50.995 0.00 0.00 WT1 +ATOM 16508 OH2 TIP3W5580 20.933 1.067 12.980 0.00 0.00 WT1 +ATOM 16509 H1 TIP3W5580 21.357 0.613 12.252 0.00 0.00 WT1 +ATOM 16510 H2 TIP3W5580 20.352 0.412 13.367 0.00 0.00 WT1 +ATOM 16511 OH2 TIP3W5581 2.765 47.883 65.918 0.00 0.00 WT1 +ATOM 16512 H1 TIP3W5581 2.278 48.270 66.645 0.00 0.00 WT1 +ATOM 16513 H2 TIP3W5581 3.683 47.961 66.175 0.00 0.00 WT1 +ATOM 16514 OH2 TIP3W5582 63.425 36.417 10.772 0.00 0.00 WT1 +ATOM 16515 H1 TIP3W5582 63.397 36.402 11.728 0.00 0.00 WT1 +ATOM 16516 H2 TIP3W5582 64.049 37.111 10.561 0.00 0.00 WT1 +ATOM 16517 OH2 TIP3W5583 28.251 21.546 55.235 0.00 0.00 WT1 +ATOM 16518 H1 TIP3W5583 27.803 21.765 54.418 0.00 0.00 WT1 +ATOM 16519 H2 TIP3W5583 28.931 22.214 55.323 0.00 0.00 WT1 +ATOM 16520 OH2 TIP3W5584 69.143 62.919 41.480 0.00 0.00 WT1 +ATOM 16521 H1 TIP3W5584 68.911 63.212 42.361 0.00 0.00 WT1 +ATOM 16522 H2 TIP3W5584 68.887 61.997 41.458 0.00 0.00 WT1 +ATOM 16523 OH2 TIP3W5585 18.439 25.688 9.502 0.00 0.00 WT1 +ATOM 16524 H1 TIP3W5585 18.562 26.237 10.276 0.00 0.00 WT1 +ATOM 16525 H2 TIP3W5585 17.738 26.118 9.011 0.00 0.00 WT1 +ATOM 16526 OH2 TIP3W5586 3.846 52.753 69.809 0.00 0.00 WT1 +ATOM 16527 H1 TIP3W5586 4.723 52.426 70.007 0.00 0.00 WT1 +ATOM 16528 H2 TIP3W5586 3.649 52.402 68.941 0.00 0.00 WT1 +ATOM 16529 OH2 TIP3W5587 38.808 1.268 8.848 0.00 0.00 WT1 +ATOM 16530 H1 TIP3W5587 38.810 1.444 7.907 0.00 0.00 WT1 +ATOM 16531 H2 TIP3W5587 37.973 1.619 9.157 0.00 0.00 WT1 +ATOM 16532 OH2 TIP3W5588 33.449 51.199 30.410 0.00 0.00 WT1 +ATOM 16533 H1 TIP3W5588 32.924 51.976 30.218 0.00 0.00 WT1 +ATOM 16534 H2 TIP3W5588 34.347 51.460 30.205 0.00 0.00 WT1 +ATOM 16535 OH2 TIP3W5589 10.776 43.161 61.368 0.00 0.00 WT1 +ATOM 16536 H1 TIP3W5589 11.011 43.915 61.910 0.00 0.00 WT1 +ATOM 16537 H2 TIP3W5589 10.619 43.530 60.499 0.00 0.00 WT1 +ATOM 16538 OH2 TIP3W5590 52.872 17.343 18.091 0.00 0.00 WT1 +ATOM 16539 H1 TIP3W5590 53.451 16.747 18.567 0.00 0.00 WT1 +ATOM 16540 H2 TIP3W5590 53.394 18.136 17.968 0.00 0.00 WT1 +ATOM 16541 OH2 TIP3W5591 56.753 1.677 44.959 0.00 0.00 WT1 +ATOM 16542 H1 TIP3W5591 57.068 2.484 45.366 0.00 0.00 WT1 +ATOM 16543 H2 TIP3W5591 56.086 1.348 45.562 0.00 0.00 WT1 +ATOM 16544 OH2 TIP3W5592 57.072 3.427 56.807 0.00 0.00 WT1 +ATOM 16545 H1 TIP3W5592 57.099 3.851 55.949 0.00 0.00 WT1 +ATOM 16546 H2 TIP3W5592 57.466 4.065 57.402 0.00 0.00 WT1 +ATOM 16547 OH2 TIP3W5593 47.745 67.071 12.845 0.00 0.00 WT1 +ATOM 16548 H1 TIP3W5593 48.052 66.603 12.068 0.00 0.00 WT1 +ATOM 16549 H2 TIP3W5593 47.128 67.720 12.506 0.00 0.00 WT1 +ATOM 16550 OH2 TIP3W5595 48.839 40.511 29.056 0.00 0.00 WT1 +ATOM 16551 H1 TIP3W5595 48.908 39.628 28.694 0.00 0.00 WT1 +ATOM 16552 H2 TIP3W5595 48.655 41.067 28.299 0.00 0.00 WT1 +ATOM 16553 OH2 TIP3W5596 3.871 56.540 7.686 0.00 0.00 WT1 +ATOM 16554 H1 TIP3W5596 4.105 56.247 8.566 0.00 0.00 WT1 +ATOM 16555 H2 TIP3W5596 4.708 56.747 7.270 0.00 0.00 WT1 +ATOM 16556 OH2 TIP3W5597 29.587 28.085 67.723 0.00 0.00 WT1 +ATOM 16557 H1 TIP3W5597 29.227 28.799 68.249 0.00 0.00 WT1 +ATOM 16558 H2 TIP3W5597 28.966 27.365 67.839 0.00 0.00 WT1 +ATOM 16559 OH2 TIP3W5598 29.975 59.209 37.008 0.00 0.00 WT1 +ATOM 16560 H1 TIP3W5598 30.569 58.637 37.495 0.00 0.00 WT1 +ATOM 16561 H2 TIP3W5598 30.212 59.074 36.090 0.00 0.00 WT1 +ATOM 16562 OH2 TIP3W5599 10.325 24.054 29.589 0.00 0.00 WT1 +ATOM 16563 H1 TIP3W5599 9.920 23.495 28.925 0.00 0.00 WT1 +ATOM 16564 H2 TIP3W5599 10.616 24.828 29.106 0.00 0.00 WT1 +ATOM 16565 OH2 TIP3W5600 34.552 27.045 68.249 0.00 0.00 WT1 +ATOM 16566 H1 TIP3W5600 35.010 27.501 68.955 0.00 0.00 WT1 +ATOM 16567 H2 TIP3W5600 33.657 27.382 68.286 0.00 0.00 WT1 +ATOM 16568 OH2 TIP3W5601 7.293 16.310 58.776 0.00 0.00 WT1 +ATOM 16569 H1 TIP3W5601 7.051 16.588 57.893 0.00 0.00 WT1 +ATOM 16570 H2 TIP3W5601 7.819 15.521 58.643 0.00 0.00 WT1 +ATOM 16571 OH2 TIP3W5603 6.316 51.058 21.094 0.00 0.00 WT1 +ATOM 16572 H1 TIP3W5603 5.771 50.421 21.554 0.00 0.00 WT1 +ATOM 16573 H2 TIP3W5603 6.943 51.358 21.752 0.00 0.00 WT1 +ATOM 16574 OH2 TIP3W5605 16.675 10.026 16.346 0.00 0.00 WT1 +ATOM 16575 H1 TIP3W5605 16.117 9.998 15.569 0.00 0.00 WT1 +ATOM 16576 H2 TIP3W5605 16.939 9.116 16.485 0.00 0.00 WT1 +ATOM 16577 OH2 TIP3W5606 22.084 70.042 17.743 0.00 0.00 WT1 +ATOM 16578 H1 TIP3W5606 22.573 69.789 16.960 0.00 0.00 WT1 +ATOM 16579 H2 TIP3W5606 22.316 69.382 18.396 0.00 0.00 WT1 +ATOM 16580 OH2 TIP3W5607 52.529 14.261 48.617 0.00 0.00 WT1 +ATOM 16581 H1 TIP3W5607 52.739 14.943 49.255 0.00 0.00 WT1 +ATOM 16582 H2 TIP3W5607 53.344 14.126 48.133 0.00 0.00 WT1 +ATOM 16583 OH2 TIP3W5608 3.036 44.434 23.739 0.00 0.00 WT1 +ATOM 16584 H1 TIP3W5608 3.831 43.907 23.672 0.00 0.00 WT1 +ATOM 16585 H2 TIP3W5608 2.329 43.834 23.502 0.00 0.00 WT1 +ATOM 16586 OH2 TIP3W5609 22.614 61.722 48.785 0.00 0.00 WT1 +ATOM 16587 H1 TIP3W5609 22.773 61.881 49.716 0.00 0.00 WT1 +ATOM 16588 H2 TIP3W5609 22.270 62.552 48.455 0.00 0.00 WT1 +ATOM 16589 OH2 TIP3W5610 28.345 66.004 22.609 0.00 0.00 WT1 +ATOM 16590 H1 TIP3W5610 27.987 65.386 23.245 0.00 0.00 WT1 +ATOM 16591 H2 TIP3W5610 28.710 65.453 21.917 0.00 0.00 WT1 +ATOM 16592 OH2 TIP3W5612 12.475 17.472 3.716 0.00 0.00 WT1 +ATOM 16593 H1 TIP3W5612 12.228 18.388 3.594 0.00 0.00 WT1 +ATOM 16594 H2 TIP3W5612 12.530 17.362 4.666 0.00 0.00 WT1 +ATOM 16595 OH2 TIP3W5614 3.568 21.448 67.158 0.00 0.00 WT1 +ATOM 16596 H1 TIP3W5614 2.662 21.394 66.853 0.00 0.00 WT1 +ATOM 16597 H2 TIP3W5614 3.505 21.378 68.110 0.00 0.00 WT1 +ATOM 16598 OH2 TIP3W5615 65.474 50.470 43.415 0.00 0.00 WT1 +ATOM 16599 H1 TIP3W5615 65.742 50.961 44.191 0.00 0.00 WT1 +ATOM 16600 H2 TIP3W5615 64.934 51.084 42.917 0.00 0.00 WT1 +ATOM 16601 OH2 TIP3W5616 13.687 31.358 58.002 0.00 0.00 WT1 +ATOM 16602 H1 TIP3W5616 14.614 31.309 57.766 0.00 0.00 WT1 +ATOM 16603 H2 TIP3W5616 13.468 30.474 58.298 0.00 0.00 WT1 +ATOM 16604 OH2 TIP3W5618 37.583 26.520 52.895 0.00 0.00 WT1 +ATOM 16605 H1 TIP3W5618 37.208 25.923 53.542 0.00 0.00 WT1 +ATOM 16606 H2 TIP3W5618 37.908 25.947 52.200 0.00 0.00 WT1 +ATOM 16607 OH2 TIP3W5620 70.475 23.189 29.694 0.00 0.00 WT1 +ATOM 16608 H1 TIP3W5620 71.114 22.904 29.041 0.00 0.00 WT1 +ATOM 16609 H2 TIP3W5620 70.853 22.923 30.532 0.00 0.00 WT1 +ATOM 16610 OH2 TIP3W5621 54.423 14.115 61.466 0.00 0.00 WT1 +ATOM 16611 H1 TIP3W5621 54.719 15.004 61.269 0.00 0.00 WT1 +ATOM 16612 H2 TIP3W5621 53.872 13.875 60.721 0.00 0.00 WT1 +ATOM 16613 OH2 TIP3W5622 33.651 53.321 65.281 0.00 0.00 WT1 +ATOM 16614 H1 TIP3W5622 34.091 53.707 64.523 0.00 0.00 WT1 +ATOM 16615 H2 TIP3W5622 32.807 53.023 64.942 0.00 0.00 WT1 +ATOM 16616 OH2 TIP3W5624 45.205 44.871 56.594 0.00 0.00 WT1 +ATOM 16617 H1 TIP3W5624 45.411 45.801 56.495 0.00 0.00 WT1 +ATOM 16618 H2 TIP3W5624 45.826 44.556 57.250 0.00 0.00 WT1 +ATOM 16619 OH2 TIP3W5625 51.435 48.649 32.425 0.00 0.00 WT1 +ATOM 16620 H1 TIP3W5625 50.825 48.356 33.102 0.00 0.00 WT1 +ATOM 16621 H2 TIP3W5625 51.766 47.841 32.033 0.00 0.00 WT1 +ATOM 16622 OH2 TIP3W5626 62.304 28.583 4.526 0.00 0.00 WT1 +ATOM 16623 H1 TIP3W5626 62.687 29.422 4.271 0.00 0.00 WT1 +ATOM 16624 H2 TIP3W5626 62.382 28.562 5.479 0.00 0.00 WT1 +ATOM 16625 OH2 TIP3W5627 33.261 24.767 55.869 0.00 0.00 WT1 +ATOM 16626 H1 TIP3W5627 32.610 25.171 55.295 0.00 0.00 WT1 +ATOM 16627 H2 TIP3W5627 33.885 25.469 56.056 0.00 0.00 WT1 +ATOM 16628 OH2 TIP3W5628 4.948 66.660 39.786 0.00 0.00 WT1 +ATOM 16629 H1 TIP3W5628 5.824 66.296 39.657 0.00 0.00 WT1 +ATOM 16630 H2 TIP3W5628 4.371 66.075 39.296 0.00 0.00 WT1 +ATOM 16631 OH2 TIP3W5629 29.771 49.923 2.789 0.00 0.00 WT1 +ATOM 16632 H1 TIP3W5629 30.195 50.767 2.633 0.00 0.00 WT1 +ATOM 16633 H2 TIP3W5629 28.858 50.064 2.539 0.00 0.00 WT1 +ATOM 16634 OH2 TIP3W5630 36.888 20.276 32.319 0.00 0.00 WT1 +ATOM 16635 H1 TIP3W5630 36.427 20.913 32.865 0.00 0.00 WT1 +ATOM 16636 H2 TIP3W5630 36.290 19.531 32.263 0.00 0.00 WT1 +ATOM 16637 OH2 TIP3W5631 59.548 37.509 46.529 0.00 0.00 WT1 +ATOM 16638 H1 TIP3W5631 59.814 37.585 47.445 0.00 0.00 WT1 +ATOM 16639 H2 TIP3W5631 59.648 38.393 46.176 0.00 0.00 WT1 +ATOM 16640 OH2 TIP3W5632 29.945 31.697 3.477 0.00 0.00 WT1 +ATOM 16641 H1 TIP3W5632 30.152 31.447 4.378 0.00 0.00 WT1 +ATOM 16642 H2 TIP3W5632 30.669 32.264 3.213 0.00 0.00 WT1 +ATOM 16643 OH2 TIP3W5633 4.591 52.011 55.325 0.00 0.00 WT1 +ATOM 16644 H1 TIP3W5633 4.975 51.453 56.001 0.00 0.00 WT1 +ATOM 16645 H2 TIP3W5633 3.653 51.824 55.364 0.00 0.00 WT1 +ATOM 16646 OH2 TIP3W5634 69.222 44.325 5.856 0.00 0.00 WT1 +ATOM 16647 H1 TIP3W5634 69.055 44.751 5.016 0.00 0.00 WT1 +ATOM 16648 H2 TIP3W5634 70.170 44.389 5.973 0.00 0.00 WT1 +ATOM 16649 OH2 TIP3W5635 5.119 27.533 6.246 0.00 0.00 WT1 +ATOM 16650 H1 TIP3W5635 5.841 26.927 6.077 0.00 0.00 WT1 +ATOM 16651 H2 TIP3W5635 5.547 28.373 6.417 0.00 0.00 WT1 +ATOM 16652 OH2 TIP3W5636 70.702 65.208 37.159 0.00 0.00 WT1 +ATOM 16653 H1 TIP3W5636 69.964 64.608 37.053 0.00 0.00 WT1 +ATOM 16654 H2 TIP3W5636 70.367 66.054 36.861 0.00 0.00 WT1 +ATOM 16655 OH2 TIP3W5637 26.880 37.767 28.421 0.00 0.00 WT1 +ATOM 16656 H1 TIP3W5637 27.627 37.757 27.822 0.00 0.00 WT1 +ATOM 16657 H2 TIP3W5637 26.800 36.860 28.719 0.00 0.00 WT1 +ATOM 16658 OH2 TIP3W5639 41.830 26.889 18.831 0.00 0.00 WT1 +ATOM 16659 H1 TIP3W5639 41.275 27.633 19.066 0.00 0.00 WT1 +ATOM 16660 H2 TIP3W5639 42.098 27.065 17.929 0.00 0.00 WT1 +ATOM 16661 OH2 TIP3W5640 5.339 9.817 55.369 0.00 0.00 WT1 +ATOM 16662 H1 TIP3W5640 5.392 10.225 54.505 0.00 0.00 WT1 +ATOM 16663 H2 TIP3W5640 5.360 8.877 55.192 0.00 0.00 WT1 +ATOM 16664 OH2 TIP3W5642 13.345 42.327 45.932 0.00 0.00 WT1 +ATOM 16665 H1 TIP3W5642 13.204 42.526 45.007 0.00 0.00 WT1 +ATOM 16666 H2 TIP3W5642 13.103 43.132 46.390 0.00 0.00 WT1 +ATOM 16667 OH2 TIP3W5644 23.064 54.168 0.579 0.00 0.00 WT1 +ATOM 16668 H1 TIP3W5644 23.648 53.453 0.325 0.00 0.00 WT1 +ATOM 16669 H2 TIP3W5644 23.476 54.549 1.355 0.00 0.00 WT1 +ATOM 16670 OH2 TIP3W5645 19.940 22.569 20.986 0.00 0.00 WT1 +ATOM 16671 H1 TIP3W5645 20.710 22.624 20.420 0.00 0.00 WT1 +ATOM 16672 H2 TIP3W5645 19.905 21.652 21.256 0.00 0.00 WT1 +ATOM 16673 OH2 TIP3W5647 34.977 33.277 13.560 0.00 0.00 WT1 +ATOM 16674 H1 TIP3W5647 34.814 32.772 14.356 0.00 0.00 WT1 +ATOM 16675 H2 TIP3W5647 34.483 32.821 12.879 0.00 0.00 WT1 +ATOM 16676 OH2 TIP3W5648 34.054 12.609 43.802 0.00 0.00 WT1 +ATOM 16677 H1 TIP3W5648 33.631 13.391 44.158 0.00 0.00 WT1 +ATOM 16678 H2 TIP3W5648 33.329 12.030 43.567 0.00 0.00 WT1 +ATOM 16679 OH2 TIP3W5649 12.208 46.883 51.861 0.00 0.00 WT1 +ATOM 16680 H1 TIP3W5649 11.674 46.411 51.222 0.00 0.00 WT1 +ATOM 16681 H2 TIP3W5649 12.982 46.332 51.981 0.00 0.00 WT1 +ATOM 16682 OH2 TIP3W5650 58.244 12.009 12.746 0.00 0.00 WT1 +ATOM 16683 H1 TIP3W5650 58.522 11.506 13.512 0.00 0.00 WT1 +ATOM 16684 H2 TIP3W5650 57.410 11.615 12.490 0.00 0.00 WT1 +ATOM 16685 OH2 TIP3W5651 13.129 8.083 22.289 0.00 0.00 WT1 +ATOM 16686 H1 TIP3W5651 13.053 8.126 21.336 0.00 0.00 WT1 +ATOM 16687 H2 TIP3W5651 13.937 8.556 22.487 0.00 0.00 WT1 +ATOM 16688 OH2 TIP3W5652 57.387 64.338 44.070 0.00 0.00 WT1 +ATOM 16689 H1 TIP3W5652 56.563 63.955 43.769 0.00 0.00 WT1 +ATOM 16690 H2 TIP3W5652 57.601 64.997 43.410 0.00 0.00 WT1 +ATOM 16691 OH2 TIP3W5653 6.155 29.629 27.041 0.00 0.00 WT1 +ATOM 16692 H1 TIP3W5653 5.322 29.745 27.498 0.00 0.00 WT1 +ATOM 16693 H2 TIP3W5653 5.922 29.637 26.112 0.00 0.00 WT1 +ATOM 16694 OH2 TIP3W5654 51.053 1.847 20.993 0.00 0.00 WT1 +ATOM 16695 H1 TIP3W5654 51.118 2.799 20.923 0.00 0.00 WT1 +ATOM 16696 H2 TIP3W5654 51.647 1.617 21.708 0.00 0.00 WT1 +ATOM 16697 OH2 TIP3W5655 44.183 9.378 33.754 0.00 0.00 WT1 +ATOM 16698 H1 TIP3W5655 43.880 9.222 32.859 0.00 0.00 WT1 +ATOM 16699 H2 TIP3W5655 43.382 9.403 34.277 0.00 0.00 WT1 +ATOM 16700 OH2 TIP3W5656 68.246 69.431 39.789 0.00 0.00 WT1 +ATOM 16701 H1 TIP3W5656 68.098 69.768 38.905 0.00 0.00 WT1 +ATOM 16702 H2 TIP3W5656 67.756 70.025 40.358 0.00 0.00 WT1 +ATOM 16703 OH2 TIP3W5657 23.665 59.610 68.012 0.00 0.00 WT1 +ATOM 16704 H1 TIP3W5657 23.648 60.510 68.338 0.00 0.00 WT1 +ATOM 16705 H2 TIP3W5657 23.928 59.692 67.095 0.00 0.00 WT1 +ATOM 16706 OH2 TIP3W5659 33.098 55.131 20.101 0.00 0.00 WT1 +ATOM 16707 H1 TIP3W5659 33.163 55.779 20.803 0.00 0.00 WT1 +ATOM 16708 H2 TIP3W5659 33.240 55.633 19.299 0.00 0.00 WT1 +ATOM 16709 OH2 TIP3W5660 42.848 46.823 21.408 0.00 0.00 WT1 +ATOM 16710 H1 TIP3W5660 42.636 46.809 20.475 0.00 0.00 WT1 +ATOM 16711 H2 TIP3W5660 42.093 46.416 21.832 0.00 0.00 WT1 +ATOM 16712 OH2 TIP3W5663 20.035 21.430 52.027 0.00 0.00 WT1 +ATOM 16713 H1 TIP3W5663 20.280 22.211 51.530 0.00 0.00 WT1 +ATOM 16714 H2 TIP3W5663 19.737 21.766 52.872 0.00 0.00 WT1 +ATOM 16715 OH2 TIP3W5664 26.661 3.344 16.424 0.00 0.00 WT1 +ATOM 16716 H1 TIP3W5664 26.194 4.179 16.410 0.00 0.00 WT1 +ATOM 16717 H2 TIP3W5664 26.857 3.163 15.505 0.00 0.00 WT1 +ATOM 16718 OH2 TIP3W5665 26.056 47.765 4.674 0.00 0.00 WT1 +ATOM 16719 H1 TIP3W5665 26.127 47.057 4.034 0.00 0.00 WT1 +ATOM 16720 H2 TIP3W5665 25.301 48.276 4.384 0.00 0.00 WT1 +ATOM 16721 OH2 TIP3W5666 48.223 20.709 9.826 0.00 0.00 WT1 +ATOM 16722 H1 TIP3W5666 48.412 20.426 10.721 0.00 0.00 WT1 +ATOM 16723 H2 TIP3W5666 48.378 19.931 9.290 0.00 0.00 WT1 +ATOM 16724 OH2 TIP3W5668 28.062 15.982 3.678 0.00 0.00 WT1 +ATOM 16725 H1 TIP3W5668 27.606 16.630 3.141 0.00 0.00 WT1 +ATOM 16726 H2 TIP3W5668 27.362 15.456 4.066 0.00 0.00 WT1 +ATOM 16727 OH2 TIP3W5669 2.087 7.699 3.050 0.00 0.00 WT1 +ATOM 16728 H1 TIP3W5669 2.016 6.938 3.625 0.00 0.00 WT1 +ATOM 16729 H2 TIP3W5669 1.229 8.119 3.099 0.00 0.00 WT1 +ATOM 16730 OH2 TIP3W5670 55.580 51.325 59.176 0.00 0.00 WT1 +ATOM 16731 H1 TIP3W5670 54.690 51.418 59.515 0.00 0.00 WT1 +ATOM 16732 H2 TIP3W5670 55.941 52.211 59.204 0.00 0.00 WT1 +ATOM 16733 OH2 TIP3W5671 3.790 61.760 34.792 0.00 0.00 WT1 +ATOM 16734 H1 TIP3W5671 3.589 61.963 33.878 0.00 0.00 WT1 +ATOM 16735 H2 TIP3W5671 4.002 62.607 35.184 0.00 0.00 WT1 +ATOM 16736 OH2 TIP3W5673 31.985 57.113 16.744 0.00 0.00 WT1 +ATOM 16737 H1 TIP3W5673 31.413 57.374 16.023 0.00 0.00 WT1 +ATOM 16738 H2 TIP3W5673 32.115 56.173 16.620 0.00 0.00 WT1 +ATOM 16739 OH2 TIP3W5674 19.366 63.081 6.300 0.00 0.00 WT1 +ATOM 16740 H1 TIP3W5674 20.073 62.536 6.644 0.00 0.00 WT1 +ATOM 16741 H2 TIP3W5674 18.691 63.055 6.977 0.00 0.00 WT1 +ATOM 16742 OH2 TIP3W5675 8.936 53.239 52.787 0.00 0.00 WT1 +ATOM 16743 H1 TIP3W5675 8.206 52.959 52.235 0.00 0.00 WT1 +ATOM 16744 H2 TIP3W5675 8.522 53.709 53.511 0.00 0.00 WT1 +ATOM 16745 OH2 TIP3W5676 70.097 42.472 69.786 0.00 0.00 WT1 +ATOM 16746 H1 TIP3W5676 71.034 42.638 69.685 0.00 0.00 WT1 +ATOM 16747 H2 TIP3W5676 69.817 42.149 68.930 0.00 0.00 WT1 +ATOM 16748 OH2 TIP3W5677 31.713 8.137 10.903 0.00 0.00 WT1 +ATOM 16749 H1 TIP3W5677 32.272 7.820 10.194 0.00 0.00 WT1 +ATOM 16750 H2 TIP3W5677 32.012 9.032 11.064 0.00 0.00 WT1 +ATOM 16751 OH2 TIP3W5678 50.801 61.228 34.164 0.00 0.00 WT1 +ATOM 16752 H1 TIP3W5678 50.353 60.955 34.965 0.00 0.00 WT1 +ATOM 16753 H2 TIP3W5678 51.593 60.691 34.137 0.00 0.00 WT1 +ATOM 16754 OH2 TIP3W5679 33.740 36.730 14.925 0.00 0.00 WT1 +ATOM 16755 H1 TIP3W5679 34.556 36.314 15.205 0.00 0.00 WT1 +ATOM 16756 H2 TIP3W5679 33.263 36.039 14.466 0.00 0.00 WT1 +ATOM 16757 OH2 TIP3W5680 69.602 59.044 17.035 0.00 0.00 WT1 +ATOM 16758 H1 TIP3W5680 69.752 59.470 16.191 0.00 0.00 WT1 +ATOM 16759 H2 TIP3W5680 69.344 59.756 17.620 0.00 0.00 WT1 +ATOM 16760 OH2 TIP3W5683 9.360 23.042 16.008 0.00 0.00 WT1 +ATOM 16761 H1 TIP3W5683 10.312 23.136 15.967 0.00 0.00 WT1 +ATOM 16762 H2 TIP3W5683 9.204 22.111 15.850 0.00 0.00 WT1 +ATOM 16763 OH2 TIP3W5685 63.579 53.852 68.933 0.00 0.00 WT1 +ATOM 16764 H1 TIP3W5685 63.249 54.187 69.767 0.00 0.00 WT1 +ATOM 16765 H2 TIP3W5685 63.563 54.609 68.347 0.00 0.00 WT1 +ATOM 16766 OH2 TIP3W5686 63.679 58.877 23.904 0.00 0.00 WT1 +ATOM 16767 H1 TIP3W5686 64.398 59.367 24.303 0.00 0.00 WT1 +ATOM 16768 H2 TIP3W5686 62.936 59.480 23.923 0.00 0.00 WT1 +ATOM 16769 OH2 TIP3W5687 54.988 38.556 49.485 0.00 0.00 WT1 +ATOM 16770 H1 TIP3W5687 55.824 38.870 49.830 0.00 0.00 WT1 +ATOM 16771 H2 TIP3W5687 54.953 37.635 49.743 0.00 0.00 WT1 +ATOM 16772 OH2 TIP3W5688 41.004 35.107 11.460 0.00 0.00 WT1 +ATOM 16773 H1 TIP3W5688 40.391 35.594 12.011 0.00 0.00 WT1 +ATOM 16774 H2 TIP3W5688 41.620 34.713 12.076 0.00 0.00 WT1 +ATOM 16775 OH2 TIP3W5689 48.373 32.159 18.728 0.00 0.00 WT1 +ATOM 16776 H1 TIP3W5689 49.080 32.561 18.224 0.00 0.00 WT1 +ATOM 16777 H2 TIP3W5689 47.682 32.821 18.744 0.00 0.00 WT1 +ATOM 16778 OH2 TIP3W5690 25.352 9.665 61.263 0.00 0.00 WT1 +ATOM 16779 H1 TIP3W5690 25.807 10.088 61.991 0.00 0.00 WT1 +ATOM 16780 H2 TIP3W5690 25.465 10.267 60.527 0.00 0.00 WT1 +ATOM 16781 OH2 TIP3W5691 54.929 22.119 3.192 0.00 0.00 WT1 +ATOM 16782 H1 TIP3W5691 54.272 21.589 3.642 0.00 0.00 WT1 +ATOM 16783 H2 TIP3W5691 55.029 21.701 2.336 0.00 0.00 WT1 +ATOM 16784 OH2 TIP3W5692 13.286 53.799 68.430 0.00 0.00 WT1 +ATOM 16785 H1 TIP3W5692 12.882 53.438 69.219 0.00 0.00 WT1 +ATOM 16786 H2 TIP3W5692 12.613 53.712 67.755 0.00 0.00 WT1 +ATOM 16787 OH2 TIP3W5693 5.048 25.104 64.024 0.00 0.00 WT1 +ATOM 16788 H1 TIP3W5693 4.925 24.193 64.290 0.00 0.00 WT1 +ATOM 16789 H2 TIP3W5693 4.632 25.615 64.718 0.00 0.00 WT1 +ATOM 16790 OH2 TIP3W5694 59.779 56.260 66.770 0.00 0.00 WT1 +ATOM 16791 H1 TIP3W5694 58.929 56.074 66.372 0.00 0.00 WT1 +ATOM 16792 H2 TIP3W5694 59.594 56.930 67.429 0.00 0.00 WT1 +ATOM 16793 OH2 TIP3W5695 41.013 62.034 62.826 0.00 0.00 WT1 +ATOM 16794 H1 TIP3W5695 40.091 61.779 62.814 0.00 0.00 WT1 +ATOM 16795 H2 TIP3W5695 41.375 61.589 63.593 0.00 0.00 WT1 +ATOM 16796 OH2 TIP3W5696 36.782 60.704 41.661 0.00 0.00 WT1 +ATOM 16797 H1 TIP3W5696 37.046 60.846 40.752 0.00 0.00 WT1 +ATOM 16798 H2 TIP3W5696 37.604 60.707 42.153 0.00 0.00 WT1 +ATOM 16799 OH2 TIP3W5697 31.050 55.053 1.630 0.00 0.00 WT1 +ATOM 16800 H1 TIP3W5697 31.165 54.111 1.760 0.00 0.00 WT1 +ATOM 16801 H2 TIP3W5697 30.239 55.262 2.093 0.00 0.00 WT1 +ATOM 16802 OH2 TIP3W5698 51.660 48.554 14.174 0.00 0.00 WT1 +ATOM 16803 H1 TIP3W5698 51.509 47.861 13.531 0.00 0.00 WT1 +ATOM 16804 H2 TIP3W5698 52.340 49.101 13.781 0.00 0.00 WT1 +ATOM 16805 OH2 TIP3W5699 4.312 33.749 59.371 0.00 0.00 WT1 +ATOM 16806 H1 TIP3W5699 3.895 33.062 59.891 0.00 0.00 WT1 +ATOM 16807 H2 TIP3W5699 4.290 33.417 58.474 0.00 0.00 WT1 +ATOM 16808 OH2 TIP3W5700 45.123 18.764 56.445 0.00 0.00 WT1 +ATOM 16809 H1 TIP3W5700 44.668 18.024 56.045 0.00 0.00 WT1 +ATOM 16810 H2 TIP3W5700 45.383 18.447 57.310 0.00 0.00 WT1 +ATOM 16811 OH2 TIP3W5701 47.143 64.763 21.997 0.00 0.00 WT1 +ATOM 16812 H1 TIP3W5701 47.871 65.218 22.420 0.00 0.00 WT1 +ATOM 16813 H2 TIP3W5701 47.205 65.015 21.076 0.00 0.00 WT1 +ATOM 16814 OH2 TIP3W5702 8.327 25.198 45.948 0.00 0.00 WT1 +ATOM 16815 H1 TIP3W5702 8.805 25.938 46.320 0.00 0.00 WT1 +ATOM 16816 H2 TIP3W5702 8.600 25.172 45.031 0.00 0.00 WT1 +ATOM 16817 OH2 TIP3W5703 19.907 40.496 25.239 0.00 0.00 WT1 +ATOM 16818 H1 TIP3W5703 19.993 40.208 26.147 0.00 0.00 WT1 +ATOM 16819 H2 TIP3W5703 20.252 41.389 25.236 0.00 0.00 WT1 +ATOM 16820 OH2 TIP3W5704 58.691 17.435 66.906 0.00 0.00 WT1 +ATOM 16821 H1 TIP3W5704 58.835 16.957 66.090 0.00 0.00 WT1 +ATOM 16822 H2 TIP3W5704 59.099 18.288 66.759 0.00 0.00 WT1 +ATOM 16823 OH2 TIP3W5705 62.491 31.592 30.285 0.00 0.00 WT1 +ATOM 16824 H1 TIP3W5705 62.228 30.777 29.859 0.00 0.00 WT1 +ATOM 16825 H2 TIP3W5705 61.697 31.903 30.720 0.00 0.00 WT1 +ATOM 16826 OH2 TIP3W5706 55.050 16.693 60.532 0.00 0.00 WT1 +ATOM 16827 H1 TIP3W5706 55.665 16.278 59.928 0.00 0.00 WT1 +ATOM 16828 H2 TIP3W5706 55.507 17.475 60.841 0.00 0.00 WT1 +ATOM 16829 OH2 TIP3W5707 53.380 17.870 5.075 0.00 0.00 WT1 +ATOM 16830 H1 TIP3W5707 53.989 17.400 5.645 0.00 0.00 WT1 +ATOM 16831 H2 TIP3W5707 53.929 18.494 4.600 0.00 0.00 WT1 +ATOM 16832 OH2 TIP3W5708 3.105 14.114 19.947 0.00 0.00 WT1 +ATOM 16833 H1 TIP3W5708 3.837 14.723 19.841 0.00 0.00 WT1 +ATOM 16834 H2 TIP3W5708 2.638 14.434 20.719 0.00 0.00 WT1 +ATOM 16835 OH2 TIP3W5709 17.104 6.330 53.153 0.00 0.00 WT1 +ATOM 16836 H1 TIP3W5709 16.891 6.414 54.083 0.00 0.00 WT1 +ATOM 16837 H2 TIP3W5709 16.638 7.053 52.733 0.00 0.00 WT1 +ATOM 16838 OH2 TIP3W5710 38.570 64.190 46.137 0.00 0.00 WT1 +ATOM 16839 H1 TIP3W5710 38.555 63.320 46.537 0.00 0.00 WT1 +ATOM 16840 H2 TIP3W5710 37.675 64.328 45.829 0.00 0.00 WT1 +ATOM 16841 OH2 TIP3W5711 59.581 60.083 62.701 0.00 0.00 WT1 +ATOM 16842 H1 TIP3W5711 59.948 60.539 63.459 0.00 0.00 WT1 +ATOM 16843 H2 TIP3W5711 59.188 59.290 63.065 0.00 0.00 WT1 +ATOM 16844 OH2 TIP3W5712 3.341 62.909 17.633 0.00 0.00 WT1 +ATOM 16845 H1 TIP3W5712 3.800 62.912 16.793 0.00 0.00 WT1 +ATOM 16846 H2 TIP3W5712 3.979 63.255 18.257 0.00 0.00 WT1 +ATOM 16847 OH2 TIP3W5713 17.191 54.143 14.854 0.00 0.00 WT1 +ATOM 16848 H1 TIP3W5713 16.863 54.134 13.954 0.00 0.00 WT1 +ATOM 16849 H2 TIP3W5713 16.463 54.487 15.371 0.00 0.00 WT1 +ATOM 16850 OH2 TIP3W5714 4.409 16.394 65.824 0.00 0.00 WT1 +ATOM 16851 H1 TIP3W5714 5.329 16.135 65.876 0.00 0.00 WT1 +ATOM 16852 H2 TIP3W5714 4.273 16.951 66.590 0.00 0.00 WT1 +ATOM 16853 OH2 TIP3W5716 30.299 29.599 8.248 0.00 0.00 WT1 +ATOM 16854 H1 TIP3W5716 29.851 30.132 7.591 0.00 0.00 WT1 +ATOM 16855 H2 TIP3W5716 30.601 28.828 7.767 0.00 0.00 WT1 +ATOM 16856 OH2 TIP3W5717 60.331 47.763 62.816 0.00 0.00 WT1 +ATOM 16857 H1 TIP3W5717 60.255 48.711 62.704 0.00 0.00 WT1 +ATOM 16858 H2 TIP3W5717 61.271 47.607 62.908 0.00 0.00 WT1 +ATOM 16859 OH2 TIP3W5719 2.488 49.735 46.591 0.00 0.00 WT1 +ATOM 16860 H1 TIP3W5719 3.311 49.247 46.560 0.00 0.00 WT1 +ATOM 16861 H2 TIP3W5719 1.868 49.134 47.004 0.00 0.00 WT1 +ATOM 16862 OH2 TIP3W5720 1.808 20.384 9.677 0.00 0.00 WT1 +ATOM 16863 H1 TIP3W5720 1.541 19.734 9.027 0.00 0.00 WT1 +ATOM 16864 H2 TIP3W5720 2.298 19.884 10.329 0.00 0.00 WT1 +ATOM 16865 OH2 TIP3W5721 19.699 44.620 22.703 0.00 0.00 WT1 +ATOM 16866 H1 TIP3W5721 20.363 44.853 22.054 0.00 0.00 WT1 +ATOM 16867 H2 TIP3W5721 19.401 43.750 22.439 0.00 0.00 WT1 +ATOM 16868 OH2 TIP3W5722 6.195 6.565 43.023 0.00 0.00 WT1 +ATOM 16869 H1 TIP3W5722 5.818 5.686 42.981 0.00 0.00 WT1 +ATOM 16870 H2 TIP3W5722 6.715 6.641 42.223 0.00 0.00 WT1 +ATOM 16871 OH2 TIP3W5723 41.960 57.267 54.177 0.00 0.00 WT1 +ATOM 16872 H1 TIP3W5723 41.851 57.002 55.090 0.00 0.00 WT1 +ATOM 16873 H2 TIP3W5723 41.316 56.745 53.697 0.00 0.00 WT1 +ATOM 16874 OH2 TIP3W5724 29.899 7.200 40.500 0.00 0.00 WT1 +ATOM 16875 H1 TIP3W5724 30.187 6.855 41.346 0.00 0.00 WT1 +ATOM 16876 H2 TIP3W5724 29.261 7.878 40.722 0.00 0.00 WT1 +ATOM 16877 OH2 TIP3W5726 25.308 51.460 25.596 0.00 0.00 WT1 +ATOM 16878 H1 TIP3W5726 26.046 50.977 25.227 0.00 0.00 WT1 +ATOM 16879 H2 TIP3W5726 24.533 51.029 25.236 0.00 0.00 WT1 +ATOM 16880 OH2 TIP3W5727 19.175 40.545 30.207 0.00 0.00 WT1 +ATOM 16881 H1 TIP3W5727 19.114 40.147 31.076 0.00 0.00 WT1 +ATOM 16882 H2 TIP3W5727 18.823 41.427 30.322 0.00 0.00 WT1 +ATOM 16883 OH2 TIP3W5728 37.704 63.702 38.396 0.00 0.00 WT1 +ATOM 16884 H1 TIP3W5728 37.985 64.603 38.556 0.00 0.00 WT1 +ATOM 16885 H2 TIP3W5728 38.519 63.216 38.270 0.00 0.00 WT1 +ATOM 16886 OH2 TIP3W5729 27.421 13.386 43.535 0.00 0.00 WT1 +ATOM 16887 H1 TIP3W5729 27.581 12.575 44.017 0.00 0.00 WT1 +ATOM 16888 H2 TIP3W5729 27.855 13.253 42.692 0.00 0.00 WT1 +ATOM 16889 OH2 TIP3W5730 48.258 8.651 23.967 0.00 0.00 WT1 +ATOM 16890 H1 TIP3W5730 48.561 7.758 23.804 0.00 0.00 WT1 +ATOM 16891 H2 TIP3W5730 47.530 8.773 23.358 0.00 0.00 WT1 +ATOM 16892 OH2 TIP3W5731 21.922 37.629 25.789 0.00 0.00 WT1 +ATOM 16893 H1 TIP3W5731 22.846 37.568 26.032 0.00 0.00 WT1 +ATOM 16894 H2 TIP3W5731 21.453 37.620 26.623 0.00 0.00 WT1 +ATOM 16895 OH2 TIP3W5732 25.713 60.945 50.529 0.00 0.00 WT1 +ATOM 16896 H1 TIP3W5732 26.261 60.624 49.813 0.00 0.00 WT1 +ATOM 16897 H2 TIP3W5732 25.853 61.892 50.532 0.00 0.00 WT1 +ATOM 16898 OH2 TIP3W5733 5.055 69.761 44.354 0.00 0.00 WT1 +ATOM 16899 H1 TIP3W5733 4.505 69.160 43.851 0.00 0.00 WT1 +ATOM 16900 H2 TIP3W5733 4.631 70.613 44.256 0.00 0.00 WT1 +ATOM 16901 OH2 TIP3W5734 41.994 24.254 19.182 0.00 0.00 WT1 +ATOM 16902 H1 TIP3W5734 41.265 24.083 19.778 0.00 0.00 WT1 +ATOM 16903 H2 TIP3W5734 42.062 25.208 19.153 0.00 0.00 WT1 +ATOM 16904 OH2 TIP3W5735 62.623 25.437 41.605 0.00 0.00 WT1 +ATOM 16905 H1 TIP3W5735 62.255 25.061 42.404 0.00 0.00 WT1 +ATOM 16906 H2 TIP3W5735 61.978 26.086 41.326 0.00 0.00 WT1 +ATOM 16907 OH2 TIP3W5736 14.464 31.784 49.535 0.00 0.00 WT1 +ATOM 16908 H1 TIP3W5736 14.728 30.867 49.463 0.00 0.00 WT1 +ATOM 16909 H2 TIP3W5736 14.950 32.230 48.842 0.00 0.00 WT1 +ATOM 16910 OH2 TIP3W5737 48.821 60.063 32.046 0.00 0.00 WT1 +ATOM 16911 H1 TIP3W5737 49.711 59.749 31.886 0.00 0.00 WT1 +ATOM 16912 H2 TIP3W5737 48.924 60.752 32.703 0.00 0.00 WT1 +ATOM 16913 OH2 TIP3W5738 44.639 23.975 13.586 0.00 0.00 WT1 +ATOM 16914 H1 TIP3W5738 45.098 24.773 13.850 0.00 0.00 WT1 +ATOM 16915 H2 TIP3W5738 43.954 24.279 12.990 0.00 0.00 WT1 +ATOM 16916 OH2 TIP3W5739 57.777 45.901 5.468 0.00 0.00 WT1 +ATOM 16917 H1 TIP3W5739 56.840 45.957 5.656 0.00 0.00 WT1 +ATOM 16918 H2 TIP3W5739 58.032 45.032 5.778 0.00 0.00 WT1 +ATOM 16919 OH2 TIP3W5740 51.056 6.872 65.856 0.00 0.00 WT1 +ATOM 16920 H1 TIP3W5740 50.482 6.147 66.104 0.00 0.00 WT1 +ATOM 16921 H2 TIP3W5740 51.791 6.817 66.467 0.00 0.00 WT1 +ATOM 16922 OH2 TIP3W5741 55.594 1.551 62.767 0.00 0.00 WT1 +ATOM 16923 H1 TIP3W5741 55.898 0.653 62.632 0.00 0.00 WT1 +ATOM 16924 H2 TIP3W5741 54.910 1.675 62.110 0.00 0.00 WT1 +ATOM 16925 OH2 TIP3W5742 67.787 34.889 51.409 0.00 0.00 WT1 +ATOM 16926 H1 TIP3W5742 67.983 33.957 51.314 0.00 0.00 WT1 +ATOM 16927 H2 TIP3W5742 68.618 35.328 51.227 0.00 0.00 WT1 +ATOM 16928 OH2 TIP3W5743 17.993 69.341 61.141 0.00 0.00 WT1 +ATOM 16929 H1 TIP3W5743 17.562 68.585 61.540 0.00 0.00 WT1 +ATOM 16930 H2 TIP3W5743 18.378 69.815 61.879 0.00 0.00 WT1 +ATOM 16931 OH2 TIP3W5744 45.881 2.423 55.992 0.00 0.00 WT1 +ATOM 16932 H1 TIP3W5744 46.401 2.162 56.752 0.00 0.00 WT1 +ATOM 16933 H2 TIP3W5744 45.535 1.601 55.643 0.00 0.00 WT1 +ATOM 16934 OH2 TIP3W5745 3.837 37.782 28.677 0.00 0.00 WT1 +ATOM 16935 H1 TIP3W5745 4.119 36.976 28.245 0.00 0.00 WT1 +ATOM 16936 H2 TIP3W5745 4.357 38.471 28.264 0.00 0.00 WT1 +ATOM 16937 OH2 TIP3W5746 36.765 58.366 10.682 0.00 0.00 WT1 +ATOM 16938 H1 TIP3W5746 36.835 57.518 11.121 0.00 0.00 WT1 +ATOM 16939 H2 TIP3W5746 37.665 58.586 10.440 0.00 0.00 WT1 +ATOM 16940 OH2 TIP3W5747 35.027 5.712 0.479 0.00 0.00 WT1 +ATOM 16941 H1 TIP3W5747 34.252 6.089 0.896 0.00 0.00 WT1 +ATOM 16942 H2 TIP3W5747 35.763 6.054 0.988 0.00 0.00 WT1 +ATOM 16943 OH2 TIP3W5748 57.333 65.058 6.206 0.00 0.00 WT1 +ATOM 16944 H1 TIP3W5748 57.057 64.144 6.273 0.00 0.00 WT1 +ATOM 16945 H2 TIP3W5748 56.523 65.542 6.045 0.00 0.00 WT1 +ATOM 16946 OH2 TIP3W5749 20.370 29.156 16.072 0.00 0.00 WT1 +ATOM 16947 H1 TIP3W5749 20.870 28.340 16.097 0.00 0.00 WT1 +ATOM 16948 H2 TIP3W5749 20.370 29.409 15.149 0.00 0.00 WT1 +ATOM 16949 OH2 TIP3W5750 61.457 30.081 50.755 0.00 0.00 WT1 +ATOM 16950 H1 TIP3W5750 60.504 30.150 50.813 0.00 0.00 WT1 +ATOM 16951 H2 TIP3W5750 61.783 30.823 51.264 0.00 0.00 WT1 +ATOM 16952 OH2 TIP3W5751 30.222 32.759 36.341 0.00 0.00 WT1 +ATOM 16953 H1 TIP3W5751 30.916 32.122 36.505 0.00 0.00 WT1 +ATOM 16954 H2 TIP3W5751 30.127 33.229 37.170 0.00 0.00 WT1 +ATOM 16955 OH2 TIP3W5752 50.218 68.040 67.374 0.00 0.00 WT1 +ATOM 16956 H1 TIP3W5752 49.371 67.768 67.728 0.00 0.00 WT1 +ATOM 16957 H2 TIP3W5752 50.379 67.438 66.648 0.00 0.00 WT1 +ATOM 16958 OH2 TIP3W5753 32.204 36.791 12.091 0.00 0.00 WT1 +ATOM 16959 H1 TIP3W5753 32.765 36.177 11.617 0.00 0.00 WT1 +ATOM 16960 H2 TIP3W5753 32.564 37.654 11.885 0.00 0.00 WT1 +ATOM 16961 OH2 TIP3W5754 22.164 13.413 52.057 0.00 0.00 WT1 +ATOM 16962 H1 TIP3W5754 22.851 12.882 51.654 0.00 0.00 WT1 +ATOM 16963 H2 TIP3W5754 22.283 14.285 51.681 0.00 0.00 WT1 +ATOM 16964 OH2 TIP3W5755 57.275 3.904 60.387 0.00 0.00 WT1 +ATOM 16965 H1 TIP3W5755 57.212 3.022 60.020 0.00 0.00 WT1 +ATOM 16966 H2 TIP3W5755 58.119 3.915 60.840 0.00 0.00 WT1 +ATOM 16967 OH2 TIP3W5756 0.714 3.529 24.466 0.00 0.00 WT1 +ATOM 16968 H1 TIP3W5756 1.054 3.176 25.288 0.00 0.00 WT1 +ATOM 16969 H2 TIP3W5756 0.809 2.812 23.839 0.00 0.00 WT1 +ATOM 16970 OH2 TIP3W5757 38.825 62.729 41.190 0.00 0.00 WT1 +ATOM 16971 H1 TIP3W5757 38.242 62.607 40.440 0.00 0.00 WT1 +ATOM 16972 H2 TIP3W5757 39.025 63.665 41.189 0.00 0.00 WT1 +ATOM 16973 OH2 TIP3W5758 39.433 18.328 5.828 0.00 0.00 WT1 +ATOM 16974 H1 TIP3W5758 40.115 18.999 5.841 0.00 0.00 WT1 +ATOM 16975 H2 TIP3W5758 39.907 17.505 5.708 0.00 0.00 WT1 +ATOM 16976 OH2 TIP3W5759 52.367 44.561 4.259 0.00 0.00 WT1 +ATOM 16977 H1 TIP3W5759 51.606 43.983 4.213 0.00 0.00 WT1 +ATOM 16978 H2 TIP3W5759 52.381 45.007 3.412 0.00 0.00 WT1 +ATOM 16979 OH2 TIP3W5760 42.078 33.450 16.208 0.00 0.00 WT1 +ATOM 16980 H1 TIP3W5760 42.766 34.102 16.344 0.00 0.00 WT1 +ATOM 16981 H2 TIP3W5760 42.200 32.821 16.919 0.00 0.00 WT1 +ATOM 16982 OH2 TIP3W5761 34.687 59.110 8.954 0.00 0.00 WT1 +ATOM 16983 H1 TIP3W5761 35.223 59.667 8.390 0.00 0.00 WT1 +ATOM 16984 H2 TIP3W5761 35.274 58.856 9.667 0.00 0.00 WT1 +ATOM 16985 OH2 TIP3W5762 69.331 36.670 11.459 0.00 0.00 WT1 +ATOM 16986 H1 TIP3W5762 70.100 36.165 11.196 0.00 0.00 WT1 +ATOM 16987 H2 TIP3W5762 68.602 36.054 11.383 0.00 0.00 WT1 +ATOM 16988 OH2 TIP3W5763 65.689 60.696 51.248 0.00 0.00 WT1 +ATOM 16989 H1 TIP3W5763 66.219 61.492 51.214 0.00 0.00 WT1 +ATOM 16990 H2 TIP3W5763 65.044 60.865 51.934 0.00 0.00 WT1 +ATOM 16991 OH2 TIP3W5764 57.338 21.835 22.392 0.00 0.00 WT1 +ATOM 16992 H1 TIP3W5764 57.209 20.921 22.136 0.00 0.00 WT1 +ATOM 16993 H2 TIP3W5764 57.553 22.285 21.574 0.00 0.00 WT1 +ATOM 16994 OH2 TIP3W5765 56.708 41.796 35.049 0.00 0.00 WT1 +ATOM 16995 H1 TIP3W5765 56.579 42.565 35.604 0.00 0.00 WT1 +ATOM 16996 H2 TIP3W5765 55.836 41.595 34.710 0.00 0.00 WT1 +ATOM 16997 OH2 TIP3W5766 38.665 9.323 14.096 0.00 0.00 WT1 +ATOM 16998 H1 TIP3W5766 38.579 9.401 15.046 0.00 0.00 WT1 +ATOM 16999 H2 TIP3W5766 38.059 9.976 13.746 0.00 0.00 WT1 +ATOM 17000 OH2 TIP3W5767 55.659 47.762 7.618 0.00 0.00 WT1 +ATOM 17001 H1 TIP3W5767 55.212 46.931 7.454 0.00 0.00 WT1 +ATOM 17002 H2 TIP3W5767 54.961 48.360 7.887 0.00 0.00 WT1 +ATOM 17003 OH2 TIP3W5768 61.197 30.938 18.656 0.00 0.00 WT1 +ATOM 17004 H1 TIP3W5768 60.447 31.489 18.431 0.00 0.00 WT1 +ATOM 17005 H2 TIP3W5768 61.588 30.710 17.812 0.00 0.00 WT1 +ATOM 17006 OH2 TIP3W5769 4.720 41.856 56.041 0.00 0.00 WT1 +ATOM 17007 H1 TIP3W5769 4.310 42.067 56.880 0.00 0.00 WT1 +ATOM 17008 H2 TIP3W5769 5.644 42.076 56.163 0.00 0.00 WT1 +ATOM 17009 OH2 TIP3W5770 57.895 45.411 44.644 0.00 0.00 WT1 +ATOM 17010 H1 TIP3W5770 58.043 46.315 44.919 0.00 0.00 WT1 +ATOM 17011 H2 TIP3W5770 57.029 45.193 44.989 0.00 0.00 WT1 +ATOM 17012 OH2 TIP3W5771 17.818 62.899 25.219 0.00 0.00 WT1 +ATOM 17013 H1 TIP3W5771 18.266 62.382 25.888 0.00 0.00 WT1 +ATOM 17014 H2 TIP3W5771 17.999 63.808 25.457 0.00 0.00 WT1 +ATOM 17015 OH2 TIP3W5772 58.049 51.757 36.650 0.00 0.00 WT1 +ATOM 17016 H1 TIP3W5772 58.153 50.879 37.015 0.00 0.00 WT1 +ATOM 17017 H2 TIP3W5772 58.126 52.342 37.404 0.00 0.00 WT1 +ATOM 17018 OH2 TIP3W5773 46.510 0.646 8.973 0.00 0.00 WT1 +ATOM 17019 H1 TIP3W5773 45.565 0.795 9.002 0.00 0.00 WT1 +ATOM 17020 H2 TIP3W5773 46.760 0.858 8.074 0.00 0.00 WT1 +ATOM 17021 OH2 TIP3W5774 64.749 64.790 52.192 0.00 0.00 WT1 +ATOM 17022 H1 TIP3W5774 64.539 65.721 52.120 0.00 0.00 WT1 +ATOM 17023 H2 TIP3W5774 65.594 64.700 51.752 0.00 0.00 WT1 +ATOM 17024 OH2 TIP3W5775 47.090 63.341 51.315 0.00 0.00 WT1 +ATOM 17025 H1 TIP3W5775 46.173 63.617 51.334 0.00 0.00 WT1 +ATOM 17026 H2 TIP3W5775 47.086 62.532 50.802 0.00 0.00 WT1 +ATOM 17027 OH2 TIP3W5776 3.851 5.820 4.942 0.00 0.00 WT1 +ATOM 17028 H1 TIP3W5776 3.440 6.221 5.708 0.00 0.00 WT1 +ATOM 17029 H2 TIP3W5776 4.791 5.905 5.102 0.00 0.00 WT1 +ATOM 17030 OH2 TIP3W5777 36.184 12.969 29.935 0.00 0.00 WT1 +ATOM 17031 H1 TIP3W5777 37.089 12.770 29.692 0.00 0.00 WT1 +ATOM 17032 H2 TIP3W5777 36.055 12.517 30.769 0.00 0.00 WT1 +ATOM 17033 OH2 TIP3W5778 6.736 58.487 16.119 0.00 0.00 WT1 +ATOM 17034 H1 TIP3W5778 6.614 58.728 15.201 0.00 0.00 WT1 +ATOM 17035 H2 TIP3W5778 5.916 58.057 16.365 0.00 0.00 WT1 +ATOM 17036 OH2 TIP3W5779 9.440 14.476 49.052 0.00 0.00 WT1 +ATOM 17037 H1 TIP3W5779 9.336 14.644 48.116 0.00 0.00 WT1 +ATOM 17038 H2 TIP3W5779 9.996 15.190 49.364 0.00 0.00 WT1 +ATOM 17039 OH2 TIP3W5780 40.335 27.749 43.781 0.00 0.00 WT1 +ATOM 17040 H1 TIP3W5780 39.494 27.322 43.942 0.00 0.00 WT1 +ATOM 17041 H2 TIP3W5780 40.241 28.619 44.168 0.00 0.00 WT1 +ATOM 17042 OH2 TIP3W5781 23.976 38.041 58.186 0.00 0.00 WT1 +ATOM 17043 H1 TIP3W5781 23.308 37.732 58.798 0.00 0.00 WT1 +ATOM 17044 H2 TIP3W5781 23.483 38.491 57.500 0.00 0.00 WT1 +ATOM 17045 OH2 TIP3W5782 11.286 0.806 63.918 0.00 0.00 WT1 +ATOM 17046 H1 TIP3W5782 11.492 1.310 64.705 0.00 0.00 WT1 +ATOM 17047 H2 TIP3W5782 11.617 1.341 63.197 0.00 0.00 WT1 +ATOM 17048 OH2 TIP3W5783 16.135 56.296 40.369 0.00 0.00 WT1 +ATOM 17049 H1 TIP3W5783 15.529 56.558 39.676 0.00 0.00 WT1 +ATOM 17050 H2 TIP3W5783 16.235 57.081 40.909 0.00 0.00 WT1 +ATOM 17051 OH2 TIP3W5784 18.567 37.831 35.634 0.00 0.00 WT1 +ATOM 17052 H1 TIP3W5784 18.629 37.442 36.506 0.00 0.00 WT1 +ATOM 17053 H2 TIP3W5784 17.626 37.913 35.475 0.00 0.00 WT1 +ATOM 17054 OH2 TIP3W5785 1.511 25.262 60.335 0.00 0.00 WT1 +ATOM 17055 H1 TIP3W5785 1.330 25.228 59.396 0.00 0.00 WT1 +ATOM 17056 H2 TIP3W5785 0.820 24.731 60.732 0.00 0.00 WT1 +ATOM 17057 OH2 TIP3W5786 70.376 5.784 14.593 0.00 0.00 WT1 +ATOM 17058 H1 TIP3W5786 70.361 6.528 15.195 0.00 0.00 WT1 +ATOM 17059 H2 TIP3W5786 69.519 5.802 14.167 0.00 0.00 WT1 +ATOM 17060 OH2 TIP3W5787 68.630 19.364 48.824 0.00 0.00 WT1 +ATOM 17061 H1 TIP3W5787 68.919 18.773 49.519 0.00 0.00 WT1 +ATOM 17062 H2 TIP3W5787 68.752 20.241 49.188 0.00 0.00 WT1 +ATOM 17063 OH2 TIP3W5788 61.419 43.232 14.366 0.00 0.00 WT1 +ATOM 17064 H1 TIP3W5788 60.927 43.517 13.596 0.00 0.00 WT1 +ATOM 17065 H2 TIP3W5788 61.820 44.032 14.704 0.00 0.00 WT1 +ATOM 17066 OH2 TIP3W5789 58.923 26.890 55.886 0.00 0.00 WT1 +ATOM 17067 H1 TIP3W5789 58.233 27.486 55.594 0.00 0.00 WT1 +ATOM 17068 H2 TIP3W5789 59.710 27.433 55.921 0.00 0.00 WT1 +ATOM 17069 OH2 TIP3W5790 3.195 1.897 43.044 0.00 0.00 WT1 +ATOM 17070 H1 TIP3W5790 3.529 1.156 42.538 0.00 0.00 WT1 +ATOM 17071 H2 TIP3W5790 2.469 2.237 42.520 0.00 0.00 WT1 +ATOM 17072 OH2 TIP3W5791 0.535 52.191 32.342 0.00 0.00 WT1 +ATOM 17073 H1 TIP3W5791 0.420 53.034 32.781 0.00 0.00 WT1 +ATOM 17074 H2 TIP3W5791 1.470 52.003 32.424 0.00 0.00 WT1 +ATOM 17075 OH2 TIP3W5792 2.100 48.092 13.112 0.00 0.00 WT1 +ATOM 17076 H1 TIP3W5792 2.703 47.352 13.180 0.00 0.00 WT1 +ATOM 17077 H2 TIP3W5792 1.294 47.713 12.762 0.00 0.00 WT1 +ATOM 17078 OH2 TIP3W5793 24.151 34.653 15.109 0.00 0.00 WT1 +ATOM 17079 H1 TIP3W5793 24.904 34.617 14.520 0.00 0.00 WT1 +ATOM 17080 H2 TIP3W5793 23.911 33.737 15.249 0.00 0.00 WT1 +ATOM 17081 OH2 TIP3W5794 9.791 17.067 66.276 0.00 0.00 WT1 +ATOM 17082 H1 TIP3W5794 8.854 17.246 66.351 0.00 0.00 WT1 +ATOM 17083 H2 TIP3W5794 9.884 16.154 66.548 0.00 0.00 WT1 +ATOM 17084 OH2 TIP3W5795 69.484 25.289 63.295 0.00 0.00 WT1 +ATOM 17085 H1 TIP3W5795 68.668 25.679 63.609 0.00 0.00 WT1 +ATOM 17086 H2 TIP3W5795 69.248 24.873 62.466 0.00 0.00 WT1 +ATOM 17087 OH2 TIP3W5796 6.423 15.774 49.208 0.00 0.00 WT1 +ATOM 17088 H1 TIP3W5796 5.717 15.383 49.723 0.00 0.00 WT1 +ATOM 17089 H2 TIP3W5796 6.451 15.252 48.406 0.00 0.00 WT1 +ATOM 17090 OH2 TIP3W5797 1.314 58.302 18.991 0.00 0.00 WT1 +ATOM 17091 H1 TIP3W5797 1.532 57.371 19.028 0.00 0.00 WT1 +ATOM 17092 H2 TIP3W5797 0.573 58.352 18.387 0.00 0.00 WT1 +ATOM 17093 OH2 TIP3W5798 34.990 26.550 65.151 0.00 0.00 WT1 +ATOM 17094 H1 TIP3W5798 34.233 26.176 64.701 0.00 0.00 WT1 +ATOM 17095 H2 TIP3W5798 34.690 26.690 66.050 0.00 0.00 WT1 +ATOM 17096 OH2 TIP3W5799 27.473 31.617 38.638 0.00 0.00 WT1 +ATOM 17097 H1 TIP3W5799 28.122 30.923 38.756 0.00 0.00 WT1 +ATOM 17098 H2 TIP3W5799 27.298 31.936 39.523 0.00 0.00 WT1 +ATOM 17099 OH2 TIP3W5800 8.536 36.687 0.590 0.00 0.00 WT1 +ATOM 17100 H1 TIP3W5800 9.085 35.951 0.861 0.00 0.00 WT1 +ATOM 17101 H2 TIP3W5800 7.799 36.673 1.200 0.00 0.00 WT1 +ATOM 17102 OH2 TIP3W5801 6.084 10.193 39.092 0.00 0.00 WT1 +ATOM 17103 H1 TIP3W5801 5.652 11.046 39.138 0.00 0.00 WT1 +ATOM 17104 H2 TIP3W5801 5.559 9.692 38.467 0.00 0.00 WT1 +ATOM 17105 OH2 TIP3W5802 59.926 57.968 25.334 0.00 0.00 WT1 +ATOM 17106 H1 TIP3W5802 60.760 57.498 25.317 0.00 0.00 WT1 +ATOM 17107 H2 TIP3W5802 59.402 57.553 24.649 0.00 0.00 WT1 +ATOM 17108 OH2 TIP3W5803 58.226 15.154 61.684 0.00 0.00 WT1 +ATOM 17109 H1 TIP3W5803 58.897 15.834 61.730 0.00 0.00 WT1 +ATOM 17110 H2 TIP3W5803 57.890 15.208 60.789 0.00 0.00 WT1 +ATOM 17111 OH2 TIP3W5804 15.473 12.862 12.888 0.00 0.00 WT1 +ATOM 17112 H1 TIP3W5804 14.657 12.787 13.381 0.00 0.00 WT1 +ATOM 17113 H2 TIP3W5804 15.908 12.019 13.013 0.00 0.00 WT1 +ATOM 17114 OH2 TIP3W5805 42.205 20.668 49.357 0.00 0.00 WT1 +ATOM 17115 H1 TIP3W5805 42.723 20.124 49.951 0.00 0.00 WT1 +ATOM 17116 H2 TIP3W5805 42.779 21.403 49.143 0.00 0.00 WT1 +ATOM 17117 OH2 TIP3W5806 64.782 31.263 44.811 0.00 0.00 WT1 +ATOM 17118 H1 TIP3W5806 64.657 30.701 45.575 0.00 0.00 WT1 +ATOM 17119 H2 TIP3W5806 65.148 32.073 45.166 0.00 0.00 WT1 +ATOM 17120 OH2 TIP3W5807 33.795 3.238 30.209 0.00 0.00 WT1 +ATOM 17121 H1 TIP3W5807 33.108 2.933 29.617 0.00 0.00 WT1 +ATOM 17122 H2 TIP3W5807 33.588 2.828 31.049 0.00 0.00 WT1 +ATOM 17123 OH2 TIP3W5808 61.314 44.940 8.850 0.00 0.00 WT1 +ATOM 17124 H1 TIP3W5808 61.021 45.709 8.360 0.00 0.00 WT1 +ATOM 17125 H2 TIP3W5808 62.098 44.645 8.386 0.00 0.00 WT1 +ATOM 17126 OH2 TIP3W5809 45.357 60.814 43.162 0.00 0.00 WT1 +ATOM 17127 H1 TIP3W5809 45.886 60.355 42.511 0.00 0.00 WT1 +ATOM 17128 H2 TIP3W5809 44.611 60.235 43.318 0.00 0.00 WT1 +ATOM 17129 OH2 TIP3W5810 35.253 25.202 13.915 0.00 0.00 WT1 +ATOM 17130 H1 TIP3W5810 36.067 25.632 13.652 0.00 0.00 WT1 +ATOM 17131 H2 TIP3W5810 35.407 24.273 13.747 0.00 0.00 WT1 +ATOM 17132 OH2 TIP3W5811 42.540 49.449 1.924 0.00 0.00 WT1 +ATOM 17133 H1 TIP3W5811 41.930 48.882 1.452 0.00 0.00 WT1 +ATOM 17134 H2 TIP3W5811 43.367 49.359 1.450 0.00 0.00 WT1 +ATOM 17135 OH2 TIP3W5812 44.065 19.384 14.742 0.00 0.00 WT1 +ATOM 17136 H1 TIP3W5812 43.786 20.050 14.114 0.00 0.00 WT1 +ATOM 17137 H2 TIP3W5812 44.646 19.850 15.343 0.00 0.00 WT1 +ATOM 17138 OH2 TIP3W5813 38.516 20.417 30.114 0.00 0.00 WT1 +ATOM 17139 H1 TIP3W5813 38.183 19.958 29.343 0.00 0.00 WT1 +ATOM 17140 H2 TIP3W5813 37.861 20.252 30.792 0.00 0.00 WT1 +ATOM 17141 OH2 TIP3W5814 41.437 56.924 13.965 0.00 0.00 WT1 +ATOM 17142 H1 TIP3W5814 41.078 56.335 14.628 0.00 0.00 WT1 +ATOM 17143 H2 TIP3W5814 40.917 57.723 14.047 0.00 0.00 WT1 +ATOM 17144 OH2 TIP3W5815 57.195 39.372 36.088 0.00 0.00 WT1 +ATOM 17145 H1 TIP3W5815 57.194 40.157 35.540 0.00 0.00 WT1 +ATOM 17146 H2 TIP3W5815 57.353 39.699 36.974 0.00 0.00 WT1 +ATOM 17147 OH2 TIP3W5816 46.088 30.366 2.626 0.00 0.00 WT1 +ATOM 17148 H1 TIP3W5816 45.866 30.256 1.702 0.00 0.00 WT1 +ATOM 17149 H2 TIP3W5816 46.908 29.884 2.735 0.00 0.00 WT1 +ATOM 17150 OH2 TIP3W5817 27.762 64.181 24.781 0.00 0.00 WT1 +ATOM 17151 H1 TIP3W5817 27.577 63.271 25.013 0.00 0.00 WT1 +ATOM 17152 H2 TIP3W5817 27.163 64.693 25.325 0.00 0.00 WT1 +ATOM 17153 OH2 TIP3W5818 69.521 26.276 27.038 0.00 0.00 WT1 +ATOM 17154 H1 TIP3W5818 69.740 27.136 27.395 0.00 0.00 WT1 +ATOM 17155 H2 TIP3W5818 68.951 26.463 26.292 0.00 0.00 WT1 +ATOM 17156 OH2 TIP3W5819 7.103 56.936 60.022 0.00 0.00 WT1 +ATOM 17157 H1 TIP3W5819 7.253 57.525 59.282 0.00 0.00 WT1 +ATOM 17158 H2 TIP3W5819 7.720 56.217 59.885 0.00 0.00 WT1 +ATOM 17159 OH2 TIP3W5820 67.098 16.485 9.047 0.00 0.00 WT1 +ATOM 17160 H1 TIP3W5820 66.591 15.752 8.699 0.00 0.00 WT1 +ATOM 17161 H2 TIP3W5820 66.617 16.761 9.827 0.00 0.00 WT1 +ATOM 17162 OH2 TIP3W5821 54.775 49.696 20.055 0.00 0.00 WT1 +ATOM 17163 H1 TIP3W5821 54.894 50.638 20.178 0.00 0.00 WT1 +ATOM 17164 H2 TIP3W5821 53.947 49.500 20.492 0.00 0.00 WT1 +ATOM 17165 OH2 TIP3W5822 24.257 8.961 10.516 0.00 0.00 WT1 +ATOM 17166 H1 TIP3W5822 24.593 9.102 11.401 0.00 0.00 WT1 +ATOM 17167 H2 TIP3W5822 24.008 8.037 10.498 0.00 0.00 WT1 +ATOM 17168 OH2 TIP3W5823 40.266 40.094 64.844 0.00 0.00 WT1 +ATOM 17169 H1 TIP3W5823 39.453 40.008 65.343 0.00 0.00 WT1 +ATOM 17170 H2 TIP3W5823 40.026 40.623 64.083 0.00 0.00 WT1 +ATOM 17171 OH2 TIP3W5824 61.428 10.756 1.926 0.00 0.00 WT1 +ATOM 17172 H1 TIP3W5824 60.537 10.745 2.274 0.00 0.00 WT1 +ATOM 17173 H2 TIP3W5824 61.363 11.261 1.115 0.00 0.00 WT1 +ATOM 17174 OH2 TIP3W5825 13.840 67.381 17.777 0.00 0.00 WT1 +ATOM 17175 H1 TIP3W5825 13.447 68.113 17.302 0.00 0.00 WT1 +ATOM 17176 H2 TIP3W5825 14.751 67.642 17.911 0.00 0.00 WT1 +ATOM 17177 OH2 TIP3W5826 17.543 40.357 41.384 0.00 0.00 WT1 +ATOM 17178 H1 TIP3W5826 16.594 40.360 41.506 0.00 0.00 WT1 +ATOM 17179 H2 TIP3W5826 17.842 41.162 41.805 0.00 0.00 WT1 +ATOM 17180 OH2 TIP3W5827 16.154 66.885 36.235 0.00 0.00 WT1 +ATOM 17181 H1 TIP3W5827 15.905 67.755 36.547 0.00 0.00 WT1 +ATOM 17182 H2 TIP3W5827 15.326 66.473 35.987 0.00 0.00 WT1 +ATOM 17183 OH2 TIP3W5828 3.767 39.703 25.619 0.00 0.00 WT1 +ATOM 17184 H1 TIP3W5828 3.184 38.975 25.837 0.00 0.00 WT1 +ATOM 17185 H2 TIP3W5828 4.319 39.364 24.914 0.00 0.00 WT1 +ATOM 17186 OH2 TIP3W5830 19.258 19.299 57.981 0.00 0.00 WT1 +ATOM 17187 H1 TIP3W5830 19.990 18.912 57.501 0.00 0.00 WT1 +ATOM 17188 H2 TIP3W5830 18.963 18.604 58.570 0.00 0.00 WT1 +ATOM 17189 OH2 TIP3W5831 2.850 19.111 35.057 0.00 0.00 WT1 +ATOM 17190 H1 TIP3W5831 3.130 19.939 35.449 0.00 0.00 WT1 +ATOM 17191 H2 TIP3W5831 2.860 18.487 35.783 0.00 0.00 WT1 +ATOM 17192 OH2 TIP3W5832 28.878 51.266 66.810 0.00 0.00 WT1 +ATOM 17193 H1 TIP3W5832 27.931 51.391 66.866 0.00 0.00 WT1 +ATOM 17194 H2 TIP3W5832 29.211 51.568 67.655 0.00 0.00 WT1 +ATOM 17195 OH2 TIP3W5833 70.485 10.719 10.977 0.00 0.00 WT1 +ATOM 17196 H1 TIP3W5833 70.015 10.193 10.330 0.00 0.00 WT1 +ATOM 17197 H2 TIP3W5833 70.576 11.579 10.568 0.00 0.00 WT1 +ATOM 17198 OH2 TIP3W5834 46.542 5.708 65.114 0.00 0.00 WT1 +ATOM 17199 H1 TIP3W5834 46.380 5.959 64.204 0.00 0.00 WT1 +ATOM 17200 H2 TIP3W5834 46.381 6.507 65.615 0.00 0.00 WT1 +ATOM 17201 OH2 TIP3W5835 61.334 36.091 6.169 0.00 0.00 WT1 +ATOM 17202 H1 TIP3W5835 61.422 36.295 5.238 0.00 0.00 WT1 +ATOM 17203 H2 TIP3W5835 62.152 35.647 6.395 0.00 0.00 WT1 +ATOM 17204 OH2 TIP3W5836 3.548 13.247 48.190 0.00 0.00 WT1 +ATOM 17205 H1 TIP3W5836 3.107 12.495 48.586 0.00 0.00 WT1 +ATOM 17206 H2 TIP3W5836 4.030 13.650 48.913 0.00 0.00 WT1 +ATOM 17207 OH2 TIP3W5837 57.852 48.323 13.760 0.00 0.00 WT1 +ATOM 17208 H1 TIP3W5837 57.445 49.183 13.866 0.00 0.00 WT1 +ATOM 17209 H2 TIP3W5837 57.867 48.180 12.814 0.00 0.00 WT1 +ATOM 17210 OH2 TIP3W5838 50.822 34.804 26.277 0.00 0.00 WT1 +ATOM 17211 H1 TIP3W5838 50.335 34.190 25.727 0.00 0.00 WT1 +ATOM 17212 H2 TIP3W5838 50.264 35.580 26.322 0.00 0.00 WT1 +ATOM 17213 OH2 TIP3W5839 50.757 28.481 47.979 0.00 0.00 WT1 +ATOM 17214 H1 TIP3W5839 50.475 27.625 47.657 0.00 0.00 WT1 +ATOM 17215 H2 TIP3W5839 49.964 29.018 47.960 0.00 0.00 WT1 +ATOM 17216 OH2 TIP3W5840 20.111 56.396 67.485 0.00 0.00 WT1 +ATOM 17217 H1 TIP3W5840 20.440 55.856 66.767 0.00 0.00 WT1 +ATOM 17218 H2 TIP3W5840 20.226 55.854 68.266 0.00 0.00 WT1 +ATOM 17219 OH2 TIP3W5841 21.792 67.491 36.961 0.00 0.00 WT1 +ATOM 17220 H1 TIP3W5841 20.891 67.539 36.641 0.00 0.00 WT1 +ATOM 17221 H2 TIP3W5841 21.709 67.189 37.866 0.00 0.00 WT1 +ATOM 17222 OH2 TIP3W5842 31.945 49.376 43.671 0.00 0.00 WT1 +ATOM 17223 H1 TIP3W5842 31.314 49.621 42.994 0.00 0.00 WT1 +ATOM 17224 H2 TIP3W5842 31.979 50.135 44.253 0.00 0.00 WT1 +ATOM 17225 OH2 TIP3W5843 67.954 21.007 28.174 0.00 0.00 WT1 +ATOM 17226 H1 TIP3W5843 68.084 21.937 27.985 0.00 0.00 WT1 +ATOM 17227 H2 TIP3W5843 68.804 20.707 28.495 0.00 0.00 WT1 +ATOM 17228 OH2 TIP3W5844 9.702 15.893 21.273 0.00 0.00 WT1 +ATOM 17229 H1 TIP3W5844 10.608 15.585 21.293 0.00 0.00 WT1 +ATOM 17230 H2 TIP3W5844 9.771 16.832 21.102 0.00 0.00 WT1 +ATOM 17231 OH2 TIP3W5845 25.684 53.797 6.569 0.00 0.00 WT1 +ATOM 17232 H1 TIP3W5845 26.285 53.952 5.841 0.00 0.00 WT1 +ATOM 17233 H2 TIP3W5845 25.238 52.981 6.344 0.00 0.00 WT1 +ATOM 17234 OH2 TIP3W5846 4.256 3.698 27.887 0.00 0.00 WT1 +ATOM 17235 H1 TIP3W5846 4.573 3.634 28.788 0.00 0.00 WT1 +ATOM 17236 H2 TIP3W5846 4.781 4.398 27.498 0.00 0.00 WT1 +ATOM 17237 OH2 TIP3W5848 53.735 12.203 23.521 0.00 0.00 WT1 +ATOM 17238 H1 TIP3W5848 53.013 11.727 23.112 0.00 0.00 WT1 +ATOM 17239 H2 TIP3W5848 54.132 11.569 24.118 0.00 0.00 WT1 +ATOM 17240 OH2 TIP3W5849 5.827 29.954 8.069 0.00 0.00 WT1 +ATOM 17241 H1 TIP3W5849 5.791 30.879 8.310 0.00 0.00 WT1 +ATOM 17242 H2 TIP3W5849 6.709 29.832 7.716 0.00 0.00 WT1 +ATOM 17243 OH2 TIP3W5850 13.514 16.996 9.642 0.00 0.00 WT1 +ATOM 17244 H1 TIP3W5850 14.463 16.896 9.718 0.00 0.00 WT1 +ATOM 17245 H2 TIP3W5850 13.158 16.417 10.316 0.00 0.00 WT1 +ATOM 17246 OH2 TIP3W5851 38.809 28.254 29.582 0.00 0.00 WT1 +ATOM 17247 H1 TIP3W5851 38.446 28.186 28.699 0.00 0.00 WT1 +ATOM 17248 H2 TIP3W5851 39.628 28.737 29.469 0.00 0.00 WT1 +ATOM 17249 OH2 TIP3W5852 34.920 14.760 24.293 0.00 0.00 WT1 +ATOM 17250 H1 TIP3W5852 34.769 14.835 25.235 0.00 0.00 WT1 +ATOM 17251 H2 TIP3W5852 34.823 15.653 23.963 0.00 0.00 WT1 +ATOM 17252 OH2 TIP3W5854 29.830 46.237 42.480 0.00 0.00 WT1 +ATOM 17253 H1 TIP3W5854 29.119 46.863 42.614 0.00 0.00 WT1 +ATOM 17254 H2 TIP3W5854 29.699 45.911 41.589 0.00 0.00 WT1 +ATOM 17255 OH2 TIP3W5857 6.370 50.341 53.575 0.00 0.00 WT1 +ATOM 17256 H1 TIP3W5857 5.939 50.904 54.218 0.00 0.00 WT1 +ATOM 17257 H2 TIP3W5857 5.690 50.149 52.930 0.00 0.00 WT1 +ATOM 17258 OH2 TIP3W5858 6.891 33.427 21.425 0.00 0.00 WT1 +ATOM 17259 H1 TIP3W5858 6.647 32.834 20.715 0.00 0.00 WT1 +ATOM 17260 H2 TIP3W5858 7.524 32.931 21.945 0.00 0.00 WT1 +ATOM 17261 OH2 TIP3W5859 54.007 43.782 62.311 0.00 0.00 WT1 +ATOM 17262 H1 TIP3W5859 53.746 43.861 63.229 0.00 0.00 WT1 +ATOM 17263 H2 TIP3W5859 53.260 43.362 61.885 0.00 0.00 WT1 +ATOM 17264 OH2 TIP3W5860 56.930 42.133 67.137 0.00 0.00 WT1 +ATOM 17265 H1 TIP3W5860 57.306 42.851 66.627 0.00 0.00 WT1 +ATOM 17266 H2 TIP3W5860 57.636 41.860 67.722 0.00 0.00 WT1 +ATOM 17267 OH2 TIP3W5861 39.638 24.969 28.271 0.00 0.00 WT1 +ATOM 17268 H1 TIP3W5861 39.019 24.409 28.739 0.00 0.00 WT1 +ATOM 17269 H2 TIP3W5861 40.438 24.448 28.216 0.00 0.00 WT1 +ATOM 17270 OH2 TIP3W5862 46.532 68.502 23.135 0.00 0.00 WT1 +ATOM 17271 H1 TIP3W5862 46.515 69.432 22.907 0.00 0.00 WT1 +ATOM 17272 H2 TIP3W5862 47.289 68.153 22.666 0.00 0.00 WT1 +ATOM 17273 OH2 TIP3W5863 58.870 37.908 1.454 0.00 0.00 WT1 +ATOM 17274 H1 TIP3W5863 58.216 37.790 0.765 0.00 0.00 WT1 +ATOM 17275 H2 TIP3W5863 58.476 37.510 2.230 0.00 0.00 WT1 +ATOM 17276 OH2 TIP3W5864 15.699 25.838 8.552 0.00 0.00 WT1 +ATOM 17277 H1 TIP3W5864 15.466 26.678 8.158 0.00 0.00 WT1 +ATOM 17278 H2 TIP3W5864 15.783 25.240 7.810 0.00 0.00 WT1 +ATOM 17279 OH2 TIP3W5865 19.204 60.738 44.700 0.00 0.00 WT1 +ATOM 17280 H1 TIP3W5865 18.919 61.614 44.441 0.00 0.00 WT1 +ATOM 17281 H2 TIP3W5865 19.055 60.706 45.645 0.00 0.00 WT1 +ATOM 17282 OH2 TIP3W5866 3.796 68.289 55.424 0.00 0.00 WT1 +ATOM 17283 H1 TIP3W5866 3.854 68.629 56.317 0.00 0.00 WT1 +ATOM 17284 H2 TIP3W5866 2.918 67.912 55.367 0.00 0.00 WT1 +ATOM 17285 OH2 TIP3W5867 31.806 37.252 26.373 0.00 0.00 WT1 +ATOM 17286 H1 TIP3W5867 31.458 36.401 26.107 0.00 0.00 WT1 +ATOM 17287 H2 TIP3W5867 32.432 37.049 27.067 0.00 0.00 WT1 +ATOM 17288 OH2 TIP3W5868 6.022 47.325 27.552 0.00 0.00 WT1 +ATOM 17289 H1 TIP3W5868 5.273 47.694 27.085 0.00 0.00 WT1 +ATOM 17290 H2 TIP3W5868 5.763 46.424 27.746 0.00 0.00 WT1 +ATOM 17291 OH2 TIP3W5869 67.310 42.280 5.122 0.00 0.00 WT1 +ATOM 17292 H1 TIP3W5869 67.055 41.618 4.479 0.00 0.00 WT1 +ATOM 17293 H2 TIP3W5869 68.107 42.669 4.762 0.00 0.00 WT1 +ATOM 17294 OH2 TIP3W5870 50.786 26.165 14.007 0.00 0.00 WT1 +ATOM 17295 H1 TIP3W5870 50.067 25.821 14.537 0.00 0.00 WT1 +ATOM 17296 H2 TIP3W5870 51.330 26.652 14.627 0.00 0.00 WT1 +ATOM 17297 OH2 TIP3W5871 53.430 52.863 40.351 0.00 0.00 WT1 +ATOM 17298 H1 TIP3W5871 53.183 51.980 40.076 0.00 0.00 WT1 +ATOM 17299 H2 TIP3W5871 54.206 53.068 39.829 0.00 0.00 WT1 +ATOM 17300 OH2 TIP3W5872 22.892 35.636 30.423 0.00 0.00 WT1 +ATOM 17301 H1 TIP3W5872 22.670 35.537 31.349 0.00 0.00 WT1 +ATOM 17302 H2 TIP3W5872 23.522 36.357 30.403 0.00 0.00 WT1 +ATOM 17303 OH2 TIP3W5873 5.077 64.307 35.797 0.00 0.00 WT1 +ATOM 17304 H1 TIP3W5873 5.773 64.939 35.976 0.00 0.00 WT1 +ATOM 17305 H2 TIP3W5873 4.902 63.896 36.644 0.00 0.00 WT1 +ATOM 17306 OH2 TIP3W5874 42.963 39.420 63.674 0.00 0.00 WT1 +ATOM 17307 H1 TIP3W5874 42.283 38.751 63.593 0.00 0.00 WT1 +ATOM 17308 H2 TIP3W5874 43.315 39.514 62.789 0.00 0.00 WT1 +ATOM 17309 OH2 TIP3W5875 42.494 6.557 46.504 0.00 0.00 WT1 +ATOM 17310 H1 TIP3W5875 41.818 6.388 47.160 0.00 0.00 WT1 +ATOM 17311 H2 TIP3W5875 42.350 7.466 46.239 0.00 0.00 WT1 +ATOM 17312 OH2 TIP3W5876 27.949 36.776 49.039 0.00 0.00 WT1 +ATOM 17313 H1 TIP3W5876 27.626 35.906 49.273 0.00 0.00 WT1 +ATOM 17314 H2 TIP3W5876 27.180 37.234 48.698 0.00 0.00 WT1 +ATOM 17315 OH2 TIP3W5877 36.592 13.103 10.803 0.00 0.00 WT1 +ATOM 17316 H1 TIP3W5877 36.118 12.372 11.200 0.00 0.00 WT1 +ATOM 17317 H2 TIP3W5877 36.096 13.308 10.011 0.00 0.00 WT1 +ATOM 17318 OH2 TIP3W5878 25.854 32.077 62.926 0.00 0.00 WT1 +ATOM 17319 H1 TIP3W5878 26.537 32.129 62.257 0.00 0.00 WT1 +ATOM 17320 H2 TIP3W5878 25.128 31.629 62.493 0.00 0.00 WT1 +ATOM 17321 OH2 TIP3W5879 26.436 34.749 50.133 0.00 0.00 WT1 +ATOM 17322 H1 TIP3W5879 25.669 34.247 49.858 0.00 0.00 WT1 +ATOM 17323 H2 TIP3W5879 26.816 34.237 50.846 0.00 0.00 WT1 +ATOM 17324 OH2 TIP3W5880 4.745 23.928 44.263 0.00 0.00 WT1 +ATOM 17325 H1 TIP3W5880 4.297 24.750 44.467 0.00 0.00 WT1 +ATOM 17326 H2 TIP3W5880 4.040 23.287 44.171 0.00 0.00 WT1 +ATOM 17327 OH2 TIP3W5881 59.703 23.914 29.756 0.00 0.00 WT1 +ATOM 17328 H1 TIP3W5881 59.020 23.349 29.395 0.00 0.00 WT1 +ATOM 17329 H2 TIP3W5881 60.241 23.329 30.290 0.00 0.00 WT1 +ATOM 17330 OH2 TIP3W5882 30.274 54.538 34.763 0.00 0.00 WT1 +ATOM 17331 H1 TIP3W5882 30.867 54.148 34.121 0.00 0.00 WT1 +ATOM 17332 H2 TIP3W5882 29.451 54.658 34.289 0.00 0.00 WT1 +ATOM 17333 OH2 TIP3W5883 63.876 17.920 19.557 0.00 0.00 WT1 +ATOM 17334 H1 TIP3W5883 63.168 18.451 19.920 0.00 0.00 WT1 +ATOM 17335 H2 TIP3W5883 63.544 17.023 19.586 0.00 0.00 WT1 +ATOM 17336 OH2 TIP3W5884 58.403 25.395 11.447 0.00 0.00 WT1 +ATOM 17337 H1 TIP3W5884 57.998 25.256 10.591 0.00 0.00 WT1 +ATOM 17338 H2 TIP3W5884 58.836 24.565 11.646 0.00 0.00 WT1 +ATOM 17339 OH2 TIP3W5885 65.340 21.474 45.584 0.00 0.00 WT1 +ATOM 17340 H1 TIP3W5885 65.801 20.771 46.042 0.00 0.00 WT1 +ATOM 17341 H2 TIP3W5885 64.622 21.034 45.129 0.00 0.00 WT1 +ATOM 17342 OH2 TIP3W5886 57.818 64.244 15.023 0.00 0.00 WT1 +ATOM 17343 H1 TIP3W5886 57.736 64.266 15.976 0.00 0.00 WT1 +ATOM 17344 H2 TIP3W5886 57.359 65.029 14.724 0.00 0.00 WT1 +ATOM 17345 OH2 TIP3W5887 32.009 30.687 26.144 0.00 0.00 WT1 +ATOM 17346 H1 TIP3W5887 32.597 29.940 26.255 0.00 0.00 WT1 +ATOM 17347 H2 TIP3W5887 31.434 30.435 25.421 0.00 0.00 WT1 +ATOM 17348 OH2 TIP3W5888 21.093 60.946 6.591 0.00 0.00 WT1 +ATOM 17349 H1 TIP3W5888 20.769 60.740 5.714 0.00 0.00 WT1 +ATOM 17350 H2 TIP3W5888 21.211 60.092 7.009 0.00 0.00 WT1 +ATOM 17351 OH2 TIP3W5889 36.124 38.149 0.417 0.00 0.00 WT1 +ATOM 17352 H1 TIP3W5889 35.241 38.164 0.786 0.00 0.00 WT1 +ATOM 17353 H2 TIP3W5889 36.360 37.221 0.396 0.00 0.00 WT1 +ATOM 17354 OH2 TIP3W5890 29.868 1.853 30.383 0.00 0.00 WT1 +ATOM 17355 H1 TIP3W5890 29.015 1.438 30.253 0.00 0.00 WT1 +ATOM 17356 H2 TIP3W5890 29.827 2.212 31.269 0.00 0.00 WT1 +ATOM 17357 OH2 TIP3W5892 1.519 29.553 47.919 0.00 0.00 WT1 +ATOM 17358 H1 TIP3W5892 1.144 28.827 47.420 0.00 0.00 WT1 +ATOM 17359 H2 TIP3W5892 2.441 29.569 47.662 0.00 0.00 WT1 +ATOM 17360 OH2 TIP3W5894 33.775 63.907 6.559 0.00 0.00 WT1 +ATOM 17361 H1 TIP3W5894 32.826 63.967 6.663 0.00 0.00 WT1 +ATOM 17362 H2 TIP3W5894 33.963 64.412 5.768 0.00 0.00 WT1 +ATOM 17363 OH2 TIP3W5896 20.867 55.337 12.067 0.00 0.00 WT1 +ATOM 17364 H1 TIP3W5896 21.589 55.813 12.476 0.00 0.00 WT1 +ATOM 17365 H2 TIP3W5896 20.413 55.994 11.540 0.00 0.00 WT1 +ATOM 17366 OH2 TIP3W5897 21.893 51.136 56.693 0.00 0.00 WT1 +ATOM 17367 H1 TIP3W5897 22.041 50.350 56.166 0.00 0.00 WT1 +ATOM 17368 H2 TIP3W5897 21.610 50.804 57.545 0.00 0.00 WT1 +ATOM 17369 OH2 TIP3W5898 27.548 37.422 25.594 0.00 0.00 WT1 +ATOM 17370 H1 TIP3W5898 27.019 37.425 24.796 0.00 0.00 WT1 +ATOM 17371 H2 TIP3W5898 27.916 38.304 25.641 0.00 0.00 WT1 +ATOM 17372 OH2 TIP3W5899 68.774 17.512 36.522 0.00 0.00 WT1 +ATOM 17373 H1 TIP3W5899 68.344 17.930 35.776 0.00 0.00 WT1 +ATOM 17374 H2 TIP3W5899 69.328 16.836 36.131 0.00 0.00 WT1 +ATOM 17375 OH2 TIP3W5900 54.825 69.926 46.018 0.00 0.00 WT1 +ATOM 17376 H1 TIP3W5900 54.889 69.631 46.927 0.00 0.00 WT1 +ATOM 17377 H2 TIP3W5900 54.245 69.289 45.600 0.00 0.00 WT1 +ATOM 17378 OH2 TIP3W5901 38.078 56.706 54.222 0.00 0.00 WT1 +ATOM 17379 H1 TIP3W5901 38.774 56.082 54.018 0.00 0.00 WT1 +ATOM 17380 H2 TIP3W5901 38.102 56.790 55.175 0.00 0.00 WT1 +ATOM 17381 OH2 TIP3W5902 13.570 63.701 59.774 0.00 0.00 WT1 +ATOM 17382 H1 TIP3W5902 12.618 63.619 59.714 0.00 0.00 WT1 +ATOM 17383 H2 TIP3W5902 13.712 64.377 60.436 0.00 0.00 WT1 +ATOM 17384 OH2 TIP3W5903 30.428 18.939 68.975 0.00 0.00 WT1 +ATOM 17385 H1 TIP3W5903 29.491 18.846 68.799 0.00 0.00 WT1 +ATOM 17386 H2 TIP3W5903 30.691 18.090 69.329 0.00 0.00 WT1 +ATOM 17387 OH2 TIP3W5904 25.388 1.697 44.601 0.00 0.00 WT1 +ATOM 17388 H1 TIP3W5904 26.302 1.970 44.525 0.00 0.00 WT1 +ATOM 17389 H2 TIP3W5904 24.969 2.038 43.811 0.00 0.00 WT1 +ATOM 17390 OH2 TIP3W5906 52.308 31.315 10.769 0.00 0.00 WT1 +ATOM 17391 H1 TIP3W5906 52.954 31.751 11.325 0.00 0.00 WT1 +ATOM 17392 H2 TIP3W5906 51.462 31.568 11.140 0.00 0.00 WT1 +ATOM 17393 OH2 TIP3W5907 51.711 22.824 41.695 0.00 0.00 WT1 +ATOM 17394 H1 TIP3W5907 51.278 22.356 42.409 0.00 0.00 WT1 +ATOM 17395 H2 TIP3W5907 51.420 23.731 41.792 0.00 0.00 WT1 +ATOM 17396 OH2 TIP3W5909 66.940 56.937 4.316 0.00 0.00 WT1 +ATOM 17397 H1 TIP3W5909 66.084 56.623 4.605 0.00 0.00 WT1 +ATOM 17398 H2 TIP3W5909 67.523 56.760 5.054 0.00 0.00 WT1 +ATOM 17399 OH2 TIP3W5910 30.846 18.675 11.919 0.00 0.00 WT1 +ATOM 17400 H1 TIP3W5910 31.219 19.138 11.169 0.00 0.00 WT1 +ATOM 17401 H2 TIP3W5910 30.104 18.190 11.558 0.00 0.00 WT1 +ATOM 17402 OH2 TIP3W5911 1.974 9.195 52.753 0.00 0.00 WT1 +ATOM 17403 H1 TIP3W5911 1.614 8.839 51.940 0.00 0.00 WT1 +ATOM 17404 H2 TIP3W5911 2.270 8.427 53.241 0.00 0.00 WT1 +ATOM 17405 OH2 TIP3W5912 38.676 9.190 52.136 0.00 0.00 WT1 +ATOM 17406 H1 TIP3W5912 38.162 9.183 52.943 0.00 0.00 WT1 +ATOM 17407 H2 TIP3W5912 38.369 9.963 51.662 0.00 0.00 WT1 +ATOM 17408 OH2 TIP3W5913 34.790 49.706 62.106 0.00 0.00 WT1 +ATOM 17409 H1 TIP3W5913 33.970 49.262 62.322 0.00 0.00 WT1 +ATOM 17410 H2 TIP3W5913 34.535 50.613 61.936 0.00 0.00 WT1 +ATOM 17411 OH2 TIP3W5914 45.462 60.030 12.957 0.00 0.00 WT1 +ATOM 17412 H1 TIP3W5914 45.385 60.182 12.015 0.00 0.00 WT1 +ATOM 17413 H2 TIP3W5914 45.645 59.094 13.036 0.00 0.00 WT1 +ATOM 17414 OH2 TIP3W5915 16.457 23.304 68.179 0.00 0.00 WT1 +ATOM 17415 H1 TIP3W5915 15.932 24.032 68.511 0.00 0.00 WT1 +ATOM 17416 H2 TIP3W5915 15.945 22.523 68.392 0.00 0.00 WT1 +ATOM 17417 OH2 TIP3W5916 65.902 47.623 46.887 0.00 0.00 WT1 +ATOM 17418 H1 TIP3W5916 66.745 47.715 46.444 0.00 0.00 WT1 +ATOM 17419 H2 TIP3W5916 65.635 48.521 47.083 0.00 0.00 WT1 +ATOM 17420 OH2 TIP3W5917 45.941 54.394 30.883 0.00 0.00 WT1 +ATOM 17421 H1 TIP3W5917 45.693 53.536 30.538 0.00 0.00 WT1 +ATOM 17422 H2 TIP3W5917 46.555 54.200 31.591 0.00 0.00 WT1 +ATOM 17423 OH2 TIP3W5920 4.933 0.873 69.646 0.00 0.00 WT1 +ATOM 17424 H1 TIP3W5920 5.217 1.561 69.044 0.00 0.00 WT1 +ATOM 17425 H2 TIP3W5920 5.568 0.904 70.362 0.00 0.00 WT1 +ATOM 17426 OH2 TIP3W5921 17.176 4.541 3.075 0.00 0.00 WT1 +ATOM 17427 H1 TIP3W5921 16.993 5.181 2.387 0.00 0.00 WT1 +ATOM 17428 H2 TIP3W5921 17.426 3.747 2.602 0.00 0.00 WT1 +ATOM 17429 OH2 TIP3W5922 26.367 15.511 51.720 0.00 0.00 WT1 +ATOM 17430 H1 TIP3W5922 26.192 16.441 51.578 0.00 0.00 WT1 +ATOM 17431 H2 TIP3W5922 27.186 15.346 51.251 0.00 0.00 WT1 +ATOM 17432 OH2 TIP3W5923 70.478 18.897 30.332 0.00 0.00 WT1 +ATOM 17433 H1 TIP3W5923 70.045 19.668 30.699 0.00 0.00 WT1 +ATOM 17434 H2 TIP3W5923 71.412 19.100 30.385 0.00 0.00 WT1 +ATOM 17435 OH2 TIP3W5924 41.585 6.522 35.530 0.00 0.00 WT1 +ATOM 17436 H1 TIP3W5924 41.702 6.021 36.337 0.00 0.00 WT1 +ATOM 17437 H2 TIP3W5924 42.109 6.054 34.879 0.00 0.00 WT1 +ATOM 17438 OH2 TIP3W5925 27.088 53.266 0.829 0.00 0.00 WT1 +ATOM 17439 H1 TIP3W5925 26.921 53.701 -0.007 0.00 0.00 WT1 +ATOM 17440 H2 TIP3W5925 27.691 53.851 1.288 0.00 0.00 WT1 +ATOM 17441 OH2 TIP3W5926 47.162 58.032 48.457 0.00 0.00 WT1 +ATOM 17442 H1 TIP3W5926 47.924 57.645 48.026 0.00 0.00 WT1 +ATOM 17443 H2 TIP3W5926 46.415 57.740 47.934 0.00 0.00 WT1 +ATOM 17444 OH2 TIP3W5927 53.473 36.404 14.251 0.00 0.00 WT1 +ATOM 17445 H1 TIP3W5927 54.427 36.339 14.307 0.00 0.00 WT1 +ATOM 17446 H2 TIP3W5927 53.310 37.301 13.960 0.00 0.00 WT1 +ATOM 17447 OH2 TIP3W5928 19.759 38.314 11.417 0.00 0.00 WT1 +ATOM 17448 H1 TIP3W5928 19.861 37.875 12.261 0.00 0.00 WT1 +ATOM 17449 H2 TIP3W5928 19.299 39.127 11.624 0.00 0.00 WT1 +ATOM 17450 OH2 TIP3W5929 3.412 62.580 14.804 0.00 0.00 WT1 +ATOM 17451 H1 TIP3W5929 2.517 62.755 14.512 0.00 0.00 WT1 +ATOM 17452 H2 TIP3W5929 3.804 63.447 14.910 0.00 0.00 WT1 +ATOM 17453 OH2 TIP3W5932 60.365 60.368 43.274 0.00 0.00 WT1 +ATOM 17454 H1 TIP3W5932 59.886 60.319 42.447 0.00 0.00 WT1 +ATOM 17455 H2 TIP3W5932 59.939 61.077 43.756 0.00 0.00 WT1 +ATOM 17456 OH2 TIP3W5934 25.995 50.947 67.285 0.00 0.00 WT1 +ATOM 17457 H1 TIP3W5934 25.862 51.821 66.919 0.00 0.00 WT1 +ATOM 17458 H2 TIP3W5934 25.627 50.354 66.629 0.00 0.00 WT1 +ATOM 17459 OH2 TIP3W5936 45.848 54.876 20.593 0.00 0.00 WT1 +ATOM 17460 H1 TIP3W5936 45.834 54.450 19.736 0.00 0.00 WT1 +ATOM 17461 H2 TIP3W5936 45.899 55.812 20.396 0.00 0.00 WT1 +ATOM 17462 OH2 TIP3W5938 28.851 18.336 25.632 0.00 0.00 WT1 +ATOM 17463 H1 TIP3W5938 29.052 19.013 24.986 0.00 0.00 WT1 +ATOM 17464 H2 TIP3W5938 29.632 17.782 25.650 0.00 0.00 WT1 +ATOM 17465 OH2 TIP3W5939 49.899 19.905 19.313 0.00 0.00 WT1 +ATOM 17466 H1 TIP3W5939 50.380 19.662 20.105 0.00 0.00 WT1 +ATOM 17467 H2 TIP3W5939 50.370 19.467 18.604 0.00 0.00 WT1 +ATOM 17468 OH2 TIP3W5940 38.198 60.944 62.459 0.00 0.00 WT1 +ATOM 17469 H1 TIP3W5940 38.019 61.483 61.688 0.00 0.00 WT1 +ATOM 17470 H2 TIP3W5940 37.635 61.308 63.142 0.00 0.00 WT1 +ATOM 17471 OH2 TIP3W5941 59.899 13.231 31.469 0.00 0.00 WT1 +ATOM 17472 H1 TIP3W5941 60.689 13.053 31.980 0.00 0.00 WT1 +ATOM 17473 H2 TIP3W5941 60.085 12.864 30.604 0.00 0.00 WT1 +ATOM 17474 OH2 TIP3W5942 31.803 10.150 53.369 0.00 0.00 WT1 +ATOM 17475 H1 TIP3W5942 31.336 9.771 52.625 0.00 0.00 WT1 +ATOM 17476 H2 TIP3W5942 32.608 9.636 53.435 0.00 0.00 WT1 +ATOM 17477 OH2 TIP3W5943 53.601 53.308 8.500 0.00 0.00 WT1 +ATOM 17478 H1 TIP3W5943 53.116 53.188 9.316 0.00 0.00 WT1 +ATOM 17479 H2 TIP3W5943 54.101 52.499 8.396 0.00 0.00 WT1 +ATOM 17480 OH2 TIP3W5944 29.907 31.178 69.377 0.00 0.00 WT1 +ATOM 17481 H1 TIP3W5944 29.678 31.269 68.452 0.00 0.00 WT1 +ATOM 17482 H2 TIP3W5944 30.762 30.748 69.372 0.00 0.00 WT1 +ATOM 17483 OH2 TIP3W5945 21.845 40.303 63.351 0.00 0.00 WT1 +ATOM 17484 H1 TIP3W5945 21.163 39.632 63.372 0.00 0.00 WT1 +ATOM 17485 H2 TIP3W5945 22.117 40.339 62.434 0.00 0.00 WT1 +ATOM 17486 OH2 TIP3W5946 11.424 6.583 55.894 0.00 0.00 WT1 +ATOM 17487 H1 TIP3W5946 10.985 6.971 56.651 0.00 0.00 WT1 +ATOM 17488 H2 TIP3W5946 10.779 5.981 55.523 0.00 0.00 WT1 +ATOM 17489 OH2 TIP3W5947 10.158 47.108 18.248 0.00 0.00 WT1 +ATOM 17490 H1 TIP3W5947 10.472 46.445 18.864 0.00 0.00 WT1 +ATOM 17491 H2 TIP3W5947 9.514 47.612 18.746 0.00 0.00 WT1 +ATOM 17492 OH2 TIP3W5948 51.788 51.150 34.550 0.00 0.00 WT1 +ATOM 17493 H1 TIP3W5948 52.695 51.327 34.800 0.00 0.00 WT1 +ATOM 17494 H2 TIP3W5948 51.301 51.184 35.373 0.00 0.00 WT1 +ATOM 17495 OH2 TIP3W5949 63.576 62.335 48.050 0.00 0.00 WT1 +ATOM 17496 H1 TIP3W5949 62.984 61.589 47.959 0.00 0.00 WT1 +ATOM 17497 H2 TIP3W5949 64.435 61.992 47.807 0.00 0.00 WT1 +ATOM 17498 OH2 TIP3W5950 58.390 61.590 16.894 0.00 0.00 WT1 +ATOM 17499 H1 TIP3W5950 59.080 60.927 16.916 0.00 0.00 WT1 +ATOM 17500 H2 TIP3W5950 58.439 61.960 16.013 0.00 0.00 WT1 +ATOM 17501 OH2 TIP3W5951 2.324 49.989 64.382 0.00 0.00 WT1 +ATOM 17502 H1 TIP3W5951 2.464 49.395 65.119 0.00 0.00 WT1 +ATOM 17503 H2 TIP3W5951 1.383 50.161 64.387 0.00 0.00 WT1 +ATOM 17504 OH2 TIP3W5953 16.914 60.000 35.736 0.00 0.00 WT1 +ATOM 17505 H1 TIP3W5953 16.292 60.637 35.384 0.00 0.00 WT1 +ATOM 17506 H2 TIP3W5953 17.291 60.432 36.502 0.00 0.00 WT1 +ATOM 17507 OH2 TIP3W5954 17.128 59.450 3.009 0.00 0.00 WT1 +ATOM 17508 H1 TIP3W5954 17.847 60.069 3.139 0.00 0.00 WT1 +ATOM 17509 H2 TIP3W5954 17.362 58.694 3.547 0.00 0.00 WT1 +ATOM 17510 OH2 TIP3W5955 9.251 7.226 22.852 0.00 0.00 WT1 +ATOM 17511 H1 TIP3W5955 9.906 7.917 22.748 0.00 0.00 WT1 +ATOM 17512 H2 TIP3W5955 9.400 6.641 22.110 0.00 0.00 WT1 +ATOM 17513 OH2 TIP3W5957 45.400 46.592 48.406 0.00 0.00 WT1 +ATOM 17514 H1 TIP3W5957 46.234 47.031 48.576 0.00 0.00 WT1 +ATOM 17515 H2 TIP3W5957 45.270 46.023 49.164 0.00 0.00 WT1 +ATOM 17516 OH2 TIP3W5958 37.589 49.052 53.584 0.00 0.00 WT1 +ATOM 17517 H1 TIP3W5958 38.142 49.563 54.174 0.00 0.00 WT1 +ATOM 17518 H2 TIP3W5958 36.990 49.693 53.201 0.00 0.00 WT1 +ATOM 17519 OH2 TIP3W5959 16.881 34.071 58.340 0.00 0.00 WT1 +ATOM 17520 H1 TIP3W5959 16.456 34.781 57.859 0.00 0.00 WT1 +ATOM 17521 H2 TIP3W5959 17.061 34.440 59.204 0.00 0.00 WT1 +ATOM 17522 OH2 TIP3W5960 11.134 7.267 12.378 0.00 0.00 WT1 +ATOM 17523 H1 TIP3W5960 11.320 7.740 13.189 0.00 0.00 WT1 +ATOM 17524 H2 TIP3W5960 11.984 7.186 11.946 0.00 0.00 WT1 +ATOM 17525 OH2 TIP3W5961 1.965 27.215 46.561 0.00 0.00 WT1 +ATOM 17526 H1 TIP3W5961 2.483 27.102 45.764 0.00 0.00 WT1 +ATOM 17527 H2 TIP3W5961 1.163 26.717 46.398 0.00 0.00 WT1 +ATOM 17528 OH2 TIP3W5962 54.775 6.205 6.478 0.00 0.00 WT1 +ATOM 17529 H1 TIP3W5962 55.731 6.207 6.524 0.00 0.00 WT1 +ATOM 17530 H2 TIP3W5962 54.510 6.990 6.957 0.00 0.00 WT1 +ATOM 17531 OH2 TIP3W5963 28.251 30.641 24.316 0.00 0.00 WT1 +ATOM 17532 H1 TIP3W5963 27.582 30.702 24.997 0.00 0.00 WT1 +ATOM 17533 H2 TIP3W5963 28.621 31.522 24.262 0.00 0.00 WT1 +ATOM 17534 OH2 TIP3W5965 67.553 7.844 6.210 0.00 0.00 WT1 +ATOM 17535 H1 TIP3W5965 68.010 8.684 6.176 0.00 0.00 WT1 +ATOM 17536 H2 TIP3W5965 67.104 7.781 5.367 0.00 0.00 WT1 +ATOM 17537 OH2 TIP3W5966 65.542 46.559 25.745 0.00 0.00 WT1 +ATOM 17538 H1 TIP3W5966 64.817 46.968 25.272 0.00 0.00 WT1 +ATOM 17539 H2 TIP3W5966 65.447 45.623 25.567 0.00 0.00 WT1 +ATOM 17540 OH2 TIP3W5968 65.320 33.377 64.130 0.00 0.00 WT1 +ATOM 17541 H1 TIP3W5968 64.437 33.516 63.788 0.00 0.00 WT1 +ATOM 17542 H2 TIP3W5968 65.307 33.776 65.000 0.00 0.00 WT1 +ATOM 17543 OH2 TIP3W5969 60.474 65.811 13.156 0.00 0.00 WT1 +ATOM 17544 H1 TIP3W5969 60.557 66.122 14.058 0.00 0.00 WT1 +ATOM 17545 H2 TIP3W5969 59.544 65.910 12.952 0.00 0.00 WT1 +ATOM 17546 OH2 TIP3W5970 20.128 3.919 35.755 0.00 0.00 WT1 +ATOM 17547 H1 TIP3W5970 19.428 4.571 35.725 0.00 0.00 WT1 +ATOM 17548 H2 TIP3W5970 19.696 3.094 35.536 0.00 0.00 WT1 +ATOM 17549 OH2 TIP3W5972 18.320 32.908 38.188 0.00 0.00 WT1 +ATOM 17550 H1 TIP3W5972 17.754 32.283 38.641 0.00 0.00 WT1 +ATOM 17551 H2 TIP3W5972 19.109 32.952 38.728 0.00 0.00 WT1 +ATOM 17552 OH2 TIP3W5974 50.870 7.408 11.720 0.00 0.00 WT1 +ATOM 17553 H1 TIP3W5974 51.060 7.621 12.634 0.00 0.00 WT1 +ATOM 17554 H2 TIP3W5974 50.144 6.785 11.765 0.00 0.00 WT1 +ATOM 17555 OH2 TIP3W5979 27.522 35.699 41.275 0.00 0.00 WT1 +ATOM 17556 H1 TIP3W5979 27.067 35.628 40.436 0.00 0.00 WT1 +ATOM 17557 H2 TIP3W5979 26.835 35.923 41.902 0.00 0.00 WT1 +ATOM 17558 OH2 TIP3W5980 19.320 45.638 18.424 0.00 0.00 WT1 +ATOM 17559 H1 TIP3W5980 19.836 44.857 18.626 0.00 0.00 WT1 +ATOM 17560 H2 TIP3W5980 19.673 46.315 19.001 0.00 0.00 WT1 +ATOM 17561 OH2 TIP3W5981 14.933 37.633 0.835 0.00 0.00 WT1 +ATOM 17562 H1 TIP3W5981 14.095 38.083 0.935 0.00 0.00 WT1 +ATOM 17563 H2 TIP3W5981 14.733 36.712 1.003 0.00 0.00 WT1 +ATOM 17564 OH2 TIP3W5982 26.892 63.570 49.982 0.00 0.00 WT1 +ATOM 17565 H1 TIP3W5982 26.920 64.086 50.788 0.00 0.00 WT1 +ATOM 17566 H2 TIP3W5982 27.778 63.631 49.627 0.00 0.00 WT1 +ATOM 17567 OH2 TIP3W5983 69.789 36.295 24.675 0.00 0.00 WT1 +ATOM 17568 H1 TIP3W5983 69.851 35.670 23.952 0.00 0.00 WT1 +ATOM 17569 H2 TIP3W5983 69.699 35.749 25.456 0.00 0.00 WT1 +ATOM 17570 OH2 TIP3W5986 31.278 47.718 57.486 0.00 0.00 WT1 +ATOM 17571 H1 TIP3W5986 30.615 48.348 57.204 0.00 0.00 WT1 +ATOM 17572 H2 TIP3W5986 32.017 48.257 57.766 0.00 0.00 WT1 +ATOM 17573 OH2 TIP3W5987 14.815 9.745 60.528 0.00 0.00 WT1 +ATOM 17574 H1 TIP3W5987 15.315 8.930 60.481 0.00 0.00 WT1 +ATOM 17575 H2 TIP3W5987 15.346 10.380 60.047 0.00 0.00 WT1 +ATOM 17576 OH2 TIP3W5988 22.349 53.874 45.407 0.00 0.00 WT1 +ATOM 17577 H1 TIP3W5988 22.960 54.444 44.940 0.00 0.00 WT1 +ATOM 17578 H2 TIP3W5988 21.863 54.463 45.984 0.00 0.00 WT1 +ATOM 17579 OH2 TIP3W5989 42.747 20.681 57.474 0.00 0.00 WT1 +ATOM 17580 H1 TIP3W5989 43.576 20.203 57.499 0.00 0.00 WT1 +ATOM 17581 H2 TIP3W5989 42.934 21.509 57.916 0.00 0.00 WT1 +ATOM 17582 OH2 TIP3W5990 19.598 69.530 54.540 0.00 0.00 WT1 +ATOM 17583 H1 TIP3W5990 19.411 68.810 55.143 0.00 0.00 WT1 +ATOM 17584 H2 TIP3W5990 20.490 69.801 54.758 0.00 0.00 WT1 +ATOM 17585 OH2 TIP3W5991 33.640 51.229 8.824 0.00 0.00 WT1 +ATOM 17586 H1 TIP3W5991 33.244 52.016 8.450 0.00 0.00 WT1 +ATOM 17587 H2 TIP3W5991 33.581 50.577 8.126 0.00 0.00 WT1 +ATOM 17588 OH2 TIP3W5994 63.349 69.315 5.540 0.00 0.00 WT1 +ATOM 17589 H1 TIP3W5994 63.749 69.648 4.737 0.00 0.00 WT1 +ATOM 17590 H2 TIP3W5994 63.478 68.367 5.497 0.00 0.00 WT1 +ATOM 17591 OH2 TIP3W5995 13.277 27.018 9.796 0.00 0.00 WT1 +ATOM 17592 H1 TIP3W5995 13.056 27.073 10.726 0.00 0.00 WT1 +ATOM 17593 H2 TIP3W5995 14.133 27.442 9.727 0.00 0.00 WT1 +ATOM 17594 OH2 TIP3W5998 24.323 27.773 63.487 0.00 0.00 WT1 +ATOM 17595 H1 TIP3W5998 24.185 26.846 63.680 0.00 0.00 WT1 +ATOM 17596 H2 TIP3W5998 24.585 28.156 64.324 0.00 0.00 WT1 +ATOM 17597 OH2 TIP3W5999 22.072 54.054 30.057 0.00 0.00 WT1 +ATOM 17598 H1 TIP3W5999 22.268 54.173 29.128 0.00 0.00 WT1 +ATOM 17599 H2 TIP3W5999 22.191 53.117 30.210 0.00 0.00 WT1 +ATOM 17600 OH2 TIP3W6001 56.395 13.068 8.754 0.00 0.00 WT1 +ATOM 17601 H1 TIP3W6001 55.494 12.761 8.861 0.00 0.00 WT1 +ATOM 17602 H2 TIP3W6001 56.922 12.442 9.250 0.00 0.00 WT1 +ATOM 17603 OH2 TIP3W6002 38.926 55.741 8.814 0.00 0.00 WT1 +ATOM 17604 H1 TIP3W6002 38.622 55.168 8.110 0.00 0.00 WT1 +ATOM 17605 H2 TIP3W6002 38.807 55.225 9.612 0.00 0.00 WT1 +ATOM 17606 OH2 TIP3W6003 33.503 11.116 66.277 0.00 0.00 WT1 +ATOM 17607 H1 TIP3W6003 33.990 10.336 66.542 0.00 0.00 WT1 +ATOM 17608 H2 TIP3W6003 33.484 11.073 65.320 0.00 0.00 WT1 +ATOM 17609 OH2 TIP3W6004 68.581 64.332 39.053 0.00 0.00 WT1 +ATOM 17610 H1 TIP3W6004 68.917 63.746 39.731 0.00 0.00 WT1 +ATOM 17611 H2 TIP3W6004 68.849 65.206 39.336 0.00 0.00 WT1 +ATOM 17612 OH2 TIP3W6006 31.770 6.405 26.860 0.00 0.00 WT1 +ATOM 17613 H1 TIP3W6006 32.631 6.262 27.254 0.00 0.00 WT1 +ATOM 17614 H2 TIP3W6006 31.954 6.589 25.939 0.00 0.00 WT1 +ATOM 17615 OH2 TIP3W6007 39.980 4.316 18.365 0.00 0.00 WT1 +ATOM 17616 H1 TIP3W6007 39.859 4.062 19.280 0.00 0.00 WT1 +ATOM 17617 H2 TIP3W6007 39.763 3.528 17.867 0.00 0.00 WT1 +ATOM 17618 OH2 TIP3W6009 5.615 44.837 59.454 0.00 0.00 WT1 +ATOM 17619 H1 TIP3W6009 5.075 45.545 59.103 0.00 0.00 WT1 +ATOM 17620 H2 TIP3W6009 5.180 44.036 59.162 0.00 0.00 WT1 +ATOM 17621 OH2 TIP3W6010 13.265 29.653 37.216 0.00 0.00 WT1 +ATOM 17622 H1 TIP3W6010 13.171 30.515 36.811 0.00 0.00 WT1 +ATOM 17623 H2 TIP3W6010 12.460 29.190 36.985 0.00 0.00 WT1 +ATOM 17624 OH2 TIP3W6011 54.553 30.530 41.372 0.00 0.00 WT1 +ATOM 17625 H1 TIP3W6011 54.750 30.684 42.297 0.00 0.00 WT1 +ATOM 17626 H2 TIP3W6011 55.411 30.476 40.951 0.00 0.00 WT1 +ATOM 17627 OH2 TIP3W6013 9.091 18.807 1.026 0.00 0.00 WT1 +ATOM 17628 H1 TIP3W6013 9.806 19.230 0.551 0.00 0.00 WT1 +ATOM 17629 H2 TIP3W6013 9.193 19.107 1.929 0.00 0.00 WT1 +ATOM 17630 OH2 TIP3W6014 29.995 31.033 43.665 0.00 0.00 WT1 +ATOM 17631 H1 TIP3W6014 29.046 31.121 43.569 0.00 0.00 WT1 +ATOM 17632 H2 TIP3W6014 30.159 31.199 44.593 0.00 0.00 WT1 +ATOM 17633 OH2 TIP3W6015 49.166 13.646 39.687 0.00 0.00 WT1 +ATOM 17634 H1 TIP3W6015 49.280 14.303 40.374 0.00 0.00 WT1 +ATOM 17635 H2 TIP3W6015 48.227 13.460 39.687 0.00 0.00 WT1 +ATOM 17636 OH2 TIP3W6017 34.973 33.289 18.102 0.00 0.00 WT1 +ATOM 17637 H1 TIP3W6017 34.401 33.227 18.867 0.00 0.00 WT1 +ATOM 17638 H2 TIP3W6017 34.390 33.157 17.355 0.00 0.00 WT1 +ATOM 17639 OH2 TIP3W6018 63.846 56.486 68.218 0.00 0.00 WT1 +ATOM 17640 H1 TIP3W6018 64.348 56.383 67.410 0.00 0.00 WT1 +ATOM 17641 H2 TIP3W6018 64.376 57.072 68.758 0.00 0.00 WT1 +ATOM 17642 OH2 TIP3W6019 42.925 9.829 49.124 0.00 0.00 WT1 +ATOM 17643 H1 TIP3W6019 42.683 9.813 50.050 0.00 0.00 WT1 +ATOM 17644 H2 TIP3W6019 43.849 10.079 49.122 0.00 0.00 WT1 +ATOM 17645 OH2 TIP3W6020 52.167 56.141 30.975 0.00 0.00 WT1 +ATOM 17646 H1 TIP3W6020 51.343 55.654 30.954 0.00 0.00 WT1 +ATOM 17647 H2 TIP3W6020 52.512 56.068 30.085 0.00 0.00 WT1 +ATOM 17648 OH2 TIP3W6021 11.083 22.410 4.324 0.00 0.00 WT1 +ATOM 17649 H1 TIP3W6021 10.408 22.479 4.999 0.00 0.00 WT1 +ATOM 17650 H2 TIP3W6021 10.730 22.900 3.581 0.00 0.00 WT1 +ATOM 17651 OH2 TIP3W6022 50.278 1.180 41.309 0.00 0.00 WT1 +ATOM 17652 H1 TIP3W6022 49.471 1.566 41.651 0.00 0.00 WT1 +ATOM 17653 H2 TIP3W6022 50.256 1.371 40.371 0.00 0.00 WT1 +ATOM 17654 OH2 TIP3W6024 17.703 30.343 63.027 0.00 0.00 WT1 +ATOM 17655 H1 TIP3W6024 18.246 30.170 63.796 0.00 0.00 WT1 +ATOM 17656 H2 TIP3W6024 16.928 30.786 63.375 0.00 0.00 WT1 +ATOM 17657 OH2 TIP3W6025 55.549 18.388 44.204 0.00 0.00 WT1 +ATOM 17658 H1 TIP3W6025 54.697 18.822 44.257 0.00 0.00 WT1 +ATOM 17659 H2 TIP3W6025 55.373 17.568 43.742 0.00 0.00 WT1 +ATOM 17660 OH2 TIP3W6026 11.524 54.140 51.980 0.00 0.00 WT1 +ATOM 17661 H1 TIP3W6026 11.488 54.958 51.484 0.00 0.00 WT1 +ATOM 17662 H2 TIP3W6026 10.620 53.984 52.252 0.00 0.00 WT1 +ATOM 17663 OH2 TIP3W6027 19.697 25.009 51.720 0.00 0.00 WT1 +ATOM 17664 H1 TIP3W6027 20.252 24.726 52.447 0.00 0.00 WT1 +ATOM 17665 H2 TIP3W6027 18.996 24.358 51.685 0.00 0.00 WT1 +ATOM 17666 OH2 TIP3W6028 30.442 70.420 59.301 0.00 0.00 WT1 +ATOM 17667 H1 TIP3W6028 29.762 69.870 59.689 0.00 0.00 WT1 +ATOM 17668 H2 TIP3W6028 30.130 70.597 58.413 0.00 0.00 WT1 +ATOM 17669 OH2 TIP3W6030 34.096 52.717 14.180 0.00 0.00 WT1 +ATOM 17670 H1 TIP3W6030 33.857 51.923 13.701 0.00 0.00 WT1 +ATOM 17671 H2 TIP3W6030 33.646 53.422 13.716 0.00 0.00 WT1 +ATOM 17672 OH2 TIP3W6031 58.013 47.349 18.248 0.00 0.00 WT1 +ATOM 17673 H1 TIP3W6031 57.818 47.293 17.312 0.00 0.00 WT1 +ATOM 17674 H2 TIP3W6031 58.161 46.442 18.517 0.00 0.00 WT1 +ATOM 17675 OH2 TIP3W6032 55.093 20.468 39.648 0.00 0.00 WT1 +ATOM 17676 H1 TIP3W6032 55.546 20.021 38.933 0.00 0.00 WT1 +ATOM 17677 H2 TIP3W6032 54.965 21.361 39.330 0.00 0.00 WT1 +ATOM 17678 OH2 TIP3W6034 12.910 22.883 0.631 0.00 0.00 WT1 +ATOM 17679 H1 TIP3W6034 12.712 23.793 0.855 0.00 0.00 WT1 +ATOM 17680 H2 TIP3W6034 13.746 22.707 1.064 0.00 0.00 WT1 +ATOM 17681 OH2 TIP3W6035 9.628 53.949 9.070 0.00 0.00 WT1 +ATOM 17682 H1 TIP3W6035 9.492 54.432 9.886 0.00 0.00 WT1 +ATOM 17683 H2 TIP3W6035 9.333 54.548 8.384 0.00 0.00 WT1 +ATOM 17684 OH2 TIP3W6037 27.244 42.699 22.000 0.00 0.00 WT1 +ATOM 17685 H1 TIP3W6037 26.464 42.939 21.500 0.00 0.00 WT1 +ATOM 17686 H2 TIP3W6037 27.684 42.044 21.460 0.00 0.00 WT1 +ATOM 17687 OH2 TIP3W6040 3.570 44.755 19.412 0.00 0.00 WT1 +ATOM 17688 H1 TIP3W6040 3.405 45.136 20.274 0.00 0.00 WT1 +ATOM 17689 H2 TIP3W6040 4.523 44.768 19.322 0.00 0.00 WT1 +ATOM 17690 OH2 TIP3W6043 16.485 20.000 63.636 0.00 0.00 WT1 +ATOM 17691 H1 TIP3W6043 16.806 19.530 62.866 0.00 0.00 WT1 +ATOM 17692 H2 TIP3W6043 16.928 19.581 64.374 0.00 0.00 WT1 +ATOM 17693 OH2 TIP3W6044 14.404 44.624 27.141 0.00 0.00 WT1 +ATOM 17694 H1 TIP3W6044 15.267 44.654 26.726 0.00 0.00 WT1 +ATOM 17695 H2 TIP3W6044 14.152 45.542 27.237 0.00 0.00 WT1 +ATOM 17696 OH2 TIP3W6045 10.326 32.890 11.922 0.00 0.00 WT1 +ATOM 17697 H1 TIP3W6045 9.375 32.924 12.025 0.00 0.00 WT1 +ATOM 17698 H2 TIP3W6045 10.486 33.235 11.044 0.00 0.00 WT1 +ATOM 17699 OH2 TIP3W6046 7.122 57.148 11.136 0.00 0.00 WT1 +ATOM 17700 H1 TIP3W6046 6.338 57.262 10.599 0.00 0.00 WT1 +ATOM 17701 H2 TIP3W6046 7.839 57.462 10.585 0.00 0.00 WT1 +ATOM 17702 OH2 TIP3W6048 6.841 26.870 42.078 0.00 0.00 WT1 +ATOM 17703 H1 TIP3W6048 7.055 25.982 41.793 0.00 0.00 WT1 +ATOM 17704 H2 TIP3W6048 5.894 26.939 41.958 0.00 0.00 WT1 +ATOM 17705 OH2 TIP3W6049 46.437 47.411 34.772 0.00 0.00 WT1 +ATOM 17706 H1 TIP3W6049 46.798 46.534 34.640 0.00 0.00 WT1 +ATOM 17707 H2 TIP3W6049 46.500 47.828 33.913 0.00 0.00 WT1 +ATOM 17708 OH2 TIP3W6050 1.699 26.146 14.576 0.00 0.00 WT1 +ATOM 17709 H1 TIP3W6050 1.445 26.702 13.840 0.00 0.00 WT1 +ATOM 17710 H2 TIP3W6050 2.412 26.622 15.002 0.00 0.00 WT1 +ATOM 17711 OH2 TIP3W6051 10.894 57.054 26.052 0.00 0.00 WT1 +ATOM 17712 H1 TIP3W6051 11.563 57.735 25.979 0.00 0.00 WT1 +ATOM 17713 H2 TIP3W6051 11.372 56.234 25.924 0.00 0.00 WT1 +ATOM 17714 OH2 TIP3W6052 6.389 18.504 10.628 0.00 0.00 WT1 +ATOM 17715 H1 TIP3W6052 7.203 18.371 10.143 0.00 0.00 WT1 +ATOM 17716 H2 TIP3W6052 5.922 19.177 10.134 0.00 0.00 WT1 +ATOM 17717 OH2 TIP3W6053 12.846 7.789 68.465 0.00 0.00 WT1 +ATOM 17718 H1 TIP3W6053 12.309 6.997 68.488 0.00 0.00 WT1 +ATOM 17719 H2 TIP3W6053 13.066 7.903 67.540 0.00 0.00 WT1 +ATOM 17720 OH2 TIP3W6054 22.344 31.595 3.750 0.00 0.00 WT1 +ATOM 17721 H1 TIP3W6054 22.650 30.871 4.297 0.00 0.00 WT1 +ATOM 17722 H2 TIP3W6054 21.829 31.174 3.062 0.00 0.00 WT1 +ATOM 17723 OH2 TIP3W6055 57.894 65.412 17.687 0.00 0.00 WT1 +ATOM 17724 H1 TIP3W6055 58.082 66.239 18.132 0.00 0.00 WT1 +ATOM 17725 H2 TIP3W6055 56.945 65.420 17.558 0.00 0.00 WT1 +ATOM 17726 OH2 TIP3W6056 10.620 40.651 69.814 0.00 0.00 WT1 +ATOM 17727 H1 TIP3W6056 9.797 40.992 69.463 0.00 0.00 WT1 +ATOM 17728 H2 TIP3W6056 11.233 40.702 69.080 0.00 0.00 WT1 +ATOM 17729 OH2 TIP3W6058 68.045 42.046 35.097 0.00 0.00 WT1 +ATOM 17730 H1 TIP3W6058 67.143 42.211 35.371 0.00 0.00 WT1 +ATOM 17731 H2 TIP3W6058 68.346 41.343 35.673 0.00 0.00 WT1 +ATOM 17732 OH2 TIP3W6059 60.743 7.930 48.889 0.00 0.00 WT1 +ATOM 17733 H1 TIP3W6059 60.977 7.219 49.485 0.00 0.00 WT1 +ATOM 17734 H2 TIP3W6059 59.910 7.657 48.504 0.00 0.00 WT1 +ATOM 17735 OH2 TIP3W6061 55.049 7.920 12.367 0.00 0.00 WT1 +ATOM 17736 H1 TIP3W6061 55.860 7.431 12.505 0.00 0.00 WT1 +ATOM 17737 H2 TIP3W6061 54.384 7.248 12.221 0.00 0.00 WT1 +ATOM 17738 OH2 TIP3W6062 14.562 32.351 34.132 0.00 0.00 WT1 +ATOM 17739 H1 TIP3W6062 14.584 32.700 35.023 0.00 0.00 WT1 +ATOM 17740 H2 TIP3W6062 15.408 31.916 34.025 0.00 0.00 WT1 +ATOM 17741 OH2 TIP3W6063 51.724 27.321 18.909 0.00 0.00 WT1 +ATOM 17742 H1 TIP3W6063 52.210 28.130 18.751 0.00 0.00 WT1 +ATOM 17743 H2 TIP3W6063 52.369 26.625 18.784 0.00 0.00 WT1 +ATOM 17744 OH2 TIP3W6064 51.096 5.775 4.212 0.00 0.00 WT1 +ATOM 17745 H1 TIP3W6064 51.838 5.336 3.796 0.00 0.00 WT1 +ATOM 17746 H2 TIP3W6064 50.325 5.384 3.800 0.00 0.00 WT1 +ATOM 17747 OH2 TIP3W6065 7.196 13.321 24.143 0.00 0.00 WT1 +ATOM 17748 H1 TIP3W6065 7.429 14.249 24.109 0.00 0.00 WT1 +ATOM 17749 H2 TIP3W6065 6.291 13.288 23.835 0.00 0.00 WT1 +ATOM 17750 OH2 TIP3W6066 12.413 49.857 4.076 0.00 0.00 WT1 +ATOM 17751 H1 TIP3W6066 13.056 50.502 4.370 0.00 0.00 WT1 +ATOM 17752 H2 TIP3W6066 11.832 49.738 4.827 0.00 0.00 WT1 +ATOM 17753 OH2 TIP3W6067 62.279 27.081 45.023 0.00 0.00 WT1 +ATOM 17754 H1 TIP3W6067 62.289 26.240 44.566 0.00 0.00 WT1 +ATOM 17755 H2 TIP3W6067 62.279 26.849 45.952 0.00 0.00 WT1 +ATOM 17756 OH2 TIP3W6068 33.940 18.781 7.573 0.00 0.00 WT1 +ATOM 17757 H1 TIP3W6068 33.119 18.441 7.218 0.00 0.00 WT1 +ATOM 17758 H2 TIP3W6068 34.522 18.022 7.602 0.00 0.00 WT1 +ATOM 17759 OH2 TIP3W6069 8.192 39.211 22.422 0.00 0.00 WT1 +ATOM 17760 H1 TIP3W6069 7.982 40.059 22.813 0.00 0.00 WT1 +ATOM 17761 H2 TIP3W6069 7.540 38.611 22.785 0.00 0.00 WT1 +ATOM 17762 OH2 TIP3W6070 47.448 1.134 57.941 0.00 0.00 WT1 +ATOM 17763 H1 TIP3W6070 47.255 0.928 58.856 0.00 0.00 WT1 +ATOM 17764 H2 TIP3W6070 48.398 1.036 57.868 0.00 0.00 WT1 +ATOM 17765 OH2 TIP3W6071 31.877 60.948 44.051 0.00 0.00 WT1 +ATOM 17766 H1 TIP3W6071 32.012 60.028 44.279 0.00 0.00 WT1 +ATOM 17767 H2 TIP3W6071 32.760 61.304 43.956 0.00 0.00 WT1 +ATOM 17768 OH2 TIP3W6072 39.935 66.550 26.106 0.00 0.00 WT1 +ATOM 17769 H1 TIP3W6072 40.800 66.904 25.901 0.00 0.00 WT1 +ATOM 17770 H2 TIP3W6072 39.340 67.014 25.517 0.00 0.00 WT1 +ATOM 17771 OH2 TIP3W6073 1.379 57.590 66.253 0.00 0.00 WT1 +ATOM 17772 H1 TIP3W6073 0.633 57.122 66.629 0.00 0.00 WT1 +ATOM 17773 H2 TIP3W6073 1.787 58.029 66.999 0.00 0.00 WT1 +ATOM 17774 OH2 TIP3W6074 46.321 53.818 64.967 0.00 0.00 WT1 +ATOM 17775 H1 TIP3W6074 47.087 54.375 64.826 0.00 0.00 WT1 +ATOM 17776 H2 TIP3W6074 45.595 54.306 64.580 0.00 0.00 WT1 +ATOM 17777 OH2 TIP3W6075 15.323 25.451 16.203 0.00 0.00 WT1 +ATOM 17778 H1 TIP3W6075 15.809 24.970 15.533 0.00 0.00 WT1 +ATOM 17779 H2 TIP3W6075 14.408 25.381 15.933 0.00 0.00 WT1 +ATOM 17780 OH2 TIP3W6076 58.958 52.066 23.175 0.00 0.00 WT1 +ATOM 17781 H1 TIP3W6076 59.777 52.409 23.532 0.00 0.00 WT1 +ATOM 17782 H2 TIP3W6076 59.231 51.463 22.484 0.00 0.00 WT1 +ATOM 17783 OH2 TIP3W6077 25.786 31.543 65.595 0.00 0.00 WT1 +ATOM 17784 H1 TIP3W6077 26.131 32.305 66.061 0.00 0.00 WT1 +ATOM 17785 H2 TIP3W6077 25.962 31.727 64.672 0.00 0.00 WT1 +ATOM 17786 OH2 TIP3W6078 56.394 8.667 57.282 0.00 0.00 WT1 +ATOM 17787 H1 TIP3W6078 56.627 9.383 57.873 0.00 0.00 WT1 +ATOM 17788 H2 TIP3W6078 56.116 7.958 57.862 0.00 0.00 WT1 +ATOM 17789 OH2 TIP3W6079 10.177 22.484 44.328 0.00 0.00 WT1 +ATOM 17790 H1 TIP3W6079 9.266 22.749 44.454 0.00 0.00 WT1 +ATOM 17791 H2 TIP3W6079 10.206 22.145 43.433 0.00 0.00 WT1 +ATOM 17792 OH2 TIP3W6081 4.839 41.834 61.341 0.00 0.00 WT1 +ATOM 17793 H1 TIP3W6081 5.636 41.401 61.035 0.00 0.00 WT1 +ATOM 17794 H2 TIP3W6081 4.507 41.264 62.034 0.00 0.00 WT1 +ATOM 17795 OH2 TIP3W6083 40.268 25.121 9.828 0.00 0.00 WT1 +ATOM 17796 H1 TIP3W6083 39.944 24.283 10.158 0.00 0.00 WT1 +ATOM 17797 H2 TIP3W6083 41.106 25.247 10.273 0.00 0.00 WT1 +ATOM 17798 OH2 TIP3W6084 63.304 15.196 16.390 0.00 0.00 WT1 +ATOM 17799 H1 TIP3W6084 63.588 14.969 15.504 0.00 0.00 WT1 +ATOM 17800 H2 TIP3W6084 63.875 14.685 16.963 0.00 0.00 WT1 +ATOM 17801 OH2 TIP3W6085 4.560 1.952 60.425 0.00 0.00 WT1 +ATOM 17802 H1 TIP3W6085 5.246 2.249 61.022 0.00 0.00 WT1 +ATOM 17803 H2 TIP3W6085 3.773 1.902 60.968 0.00 0.00 WT1 +ATOM 17804 OH2 TIP3W6086 69.910 12.220 56.103 0.00 0.00 WT1 +ATOM 17805 H1 TIP3W6086 69.985 13.082 55.694 0.00 0.00 WT1 +ATOM 17806 H2 TIP3W6086 70.538 11.674 55.630 0.00 0.00 WT1 +ATOM 17807 OH2 TIP3W6087 24.656 2.209 12.814 0.00 0.00 WT1 +ATOM 17808 H1 TIP3W6087 24.096 2.094 12.046 0.00 0.00 WT1 +ATOM 17809 H2 TIP3W6087 24.321 2.997 13.241 0.00 0.00 WT1 +ATOM 17810 OH2 TIP3W6088 36.515 17.351 31.509 0.00 0.00 WT1 +ATOM 17811 H1 TIP3W6088 35.789 16.734 31.599 0.00 0.00 WT1 +ATOM 17812 H2 TIP3W6088 36.979 17.300 32.345 0.00 0.00 WT1 +ATOM 17813 OH2 TIP3W6089 18.811 26.148 44.140 0.00 0.00 WT1 +ATOM 17814 H1 TIP3W6089 18.569 25.434 43.550 0.00 0.00 WT1 +ATOM 17815 H2 TIP3W6089 19.276 25.718 44.858 0.00 0.00 WT1 +ATOM 17816 OH2 TIP3W6090 15.370 41.061 53.124 0.00 0.00 WT1 +ATOM 17817 H1 TIP3W6090 16.137 40.672 52.705 0.00 0.00 WT1 +ATOM 17818 H2 TIP3W6090 15.104 41.765 52.532 0.00 0.00 WT1 +ATOM 17819 OH2 TIP3W6091 34.845 69.157 69.226 0.00 0.00 WT1 +ATOM 17820 H1 TIP3W6091 35.114 68.239 69.247 0.00 0.00 WT1 +ATOM 17821 H2 TIP3W6091 35.005 69.434 68.324 0.00 0.00 WT1 +ATOM 17822 OH2 TIP3W6092 14.832 34.786 14.464 0.00 0.00 WT1 +ATOM 17823 H1 TIP3W6092 14.599 33.870 14.612 0.00 0.00 WT1 +ATOM 17824 H2 TIP3W6092 14.134 35.123 13.901 0.00 0.00 WT1 +ATOM 17825 OH2 TIP3W6093 15.025 33.617 25.320 0.00 0.00 WT1 +ATOM 17826 H1 TIP3W6093 14.934 34.549 25.518 0.00 0.00 WT1 +ATOM 17827 H2 TIP3W6093 14.152 33.347 25.033 0.00 0.00 WT1 +ATOM 17828 OH2 TIP3W6094 19.453 39.735 48.673 0.00 0.00 WT1 +ATOM 17829 H1 TIP3W6094 20.132 39.613 49.337 0.00 0.00 WT1 +ATOM 17830 H2 TIP3W6094 19.798 39.300 47.894 0.00 0.00 WT1 +ATOM 17831 OH2 TIP3W6095 28.115 26.174 22.900 0.00 0.00 WT1 +ATOM 17832 H1 TIP3W6095 28.051 27.116 22.745 0.00 0.00 WT1 +ATOM 17833 H2 TIP3W6095 27.807 26.057 23.799 0.00 0.00 WT1 +ATOM 17834 OH2 TIP3W6096 48.812 21.479 58.834 0.00 0.00 WT1 +ATOM 17835 H1 TIP3W6096 48.839 20.685 58.299 0.00 0.00 WT1 +ATOM 17836 H2 TIP3W6096 48.079 21.981 58.480 0.00 0.00 WT1 +ATOM 17837 OH2 TIP3W6097 10.593 41.953 12.077 0.00 0.00 WT1 +ATOM 17838 H1 TIP3W6097 9.731 42.241 12.378 0.00 0.00 WT1 +ATOM 17839 H2 TIP3W6097 10.520 41.934 11.123 0.00 0.00 WT1 +ATOM 17840 OH2 TIP3W6098 56.359 6.787 50.822 0.00 0.00 WT1 +ATOM 17841 H1 TIP3W6098 56.687 6.858 49.926 0.00 0.00 WT1 +ATOM 17842 H2 TIP3W6098 57.036 7.198 51.359 0.00 0.00 WT1 +ATOM 17843 OH2 TIP3W6099 53.416 17.279 21.443 0.00 0.00 WT1 +ATOM 17844 H1 TIP3W6099 53.434 16.704 20.678 0.00 0.00 WT1 +ATOM 17845 H2 TIP3W6099 54.329 17.531 21.576 0.00 0.00 WT1 +ATOM 17846 OH2 TIP3W6100 69.426 11.801 67.560 0.00 0.00 WT1 +ATOM 17847 H1 TIP3W6100 68.945 11.808 66.733 0.00 0.00 WT1 +ATOM 17848 H2 TIP3W6100 68.760 11.967 68.227 0.00 0.00 WT1 +ATOM 17849 OH2 TIP3W6101 31.667 54.253 60.442 0.00 0.00 WT1 +ATOM 17850 H1 TIP3W6101 32.604 54.289 60.632 0.00 0.00 WT1 +ATOM 17851 H2 TIP3W6101 31.440 53.327 60.529 0.00 0.00 WT1 +ATOM 17852 OH2 TIP3W6102 54.430 19.289 15.011 0.00 0.00 WT1 +ATOM 17853 H1 TIP3W6102 53.600 18.953 14.672 0.00 0.00 WT1 +ATOM 17854 H2 TIP3W6102 55.100 18.785 14.549 0.00 0.00 WT1 +ATOM 17855 OH2 TIP3W6105 7.273 18.093 67.055 0.00 0.00 WT1 +ATOM 17856 H1 TIP3W6105 6.886 18.833 67.521 0.00 0.00 WT1 +ATOM 17857 H2 TIP3W6105 6.857 18.108 66.193 0.00 0.00 WT1 +ATOM 17858 OH2 TIP3W6106 56.851 2.744 35.843 0.00 0.00 WT1 +ATOM 17859 H1 TIP3W6106 57.696 3.172 35.981 0.00 0.00 WT1 +ATOM 17860 H2 TIP3W6106 56.428 2.766 36.701 0.00 0.00 WT1 +ATOM 17861 OH2 TIP3W6108 54.752 8.993 2.464 0.00 0.00 WT1 +ATOM 17862 H1 TIP3W6108 54.404 9.147 3.343 0.00 0.00 WT1 +ATOM 17863 H2 TIP3W6108 54.929 9.868 2.119 0.00 0.00 WT1 +ATOM 17864 OH2 TIP3W6109 40.700 61.826 66.742 0.00 0.00 WT1 +ATOM 17865 H1 TIP3W6109 40.839 62.002 67.673 0.00 0.00 WT1 +ATOM 17866 H2 TIP3W6109 39.919 62.331 66.517 0.00 0.00 WT1 +ATOM 17867 OH2 TIP3W6110 5.589 10.613 58.086 0.00 0.00 WT1 +ATOM 17868 H1 TIP3W6110 6.167 10.205 58.731 0.00 0.00 WT1 +ATOM 17869 H2 TIP3W6110 5.586 10.002 57.349 0.00 0.00 WT1 +ATOM 17870 OH2 TIP3W6111 10.280 63.462 34.906 0.00 0.00 WT1 +ATOM 17871 H1 TIP3W6111 10.063 64.381 35.061 0.00 0.00 WT1 +ATOM 17872 H2 TIP3W6111 9.438 63.044 34.724 0.00 0.00 WT1 +ATOM 17873 OH2 TIP3W6112 41.065 9.803 47.243 0.00 0.00 WT1 +ATOM 17874 H1 TIP3W6112 40.288 9.336 47.549 0.00 0.00 WT1 +ATOM 17875 H2 TIP3W6112 41.679 9.753 47.975 0.00 0.00 WT1 +ATOM 17876 OH2 TIP3W6113 25.938 8.948 4.285 0.00 0.00 WT1 +ATOM 17877 H1 TIP3W6113 25.373 9.720 4.249 0.00 0.00 WT1 +ATOM 17878 H2 TIP3W6113 26.719 9.243 4.753 0.00 0.00 WT1 +ATOM 17879 OH2 TIP3W6115 37.443 38.904 24.325 0.00 0.00 WT1 +ATOM 17880 H1 TIP3W6115 36.540 39.222 24.316 0.00 0.00 WT1 +ATOM 17881 H2 TIP3W6115 37.604 38.664 25.238 0.00 0.00 WT1 +ATOM 17882 OH2 TIP3W6116 13.687 40.545 20.489 0.00 0.00 WT1 +ATOM 17883 H1 TIP3W6116 13.580 41.164 21.211 0.00 0.00 WT1 +ATOM 17884 H2 TIP3W6116 14.232 39.846 20.850 0.00 0.00 WT1 +ATOM 17885 OH2 TIP3W6117 45.571 4.218 12.339 0.00 0.00 WT1 +ATOM 17886 H1 TIP3W6117 45.728 5.160 12.271 0.00 0.00 WT1 +ATOM 17887 H2 TIP3W6117 44.951 4.026 11.636 0.00 0.00 WT1 +ATOM 17888 OH2 TIP3W6118 1.659 69.357 10.051 0.00 0.00 WT1 +ATOM 17889 H1 TIP3W6118 2.226 70.068 9.752 0.00 0.00 WT1 +ATOM 17890 H2 TIP3W6118 1.840 69.285 10.989 0.00 0.00 WT1 +ATOM 17891 OH2 TIP3W6119 34.860 18.774 46.589 0.00 0.00 WT1 +ATOM 17892 H1 TIP3W6119 33.917 18.622 46.529 0.00 0.00 WT1 +ATOM 17893 H2 TIP3W6119 35.248 18.099 46.032 0.00 0.00 WT1 +ATOM 17894 OH2 TIP3W6120 67.041 25.268 64.577 0.00 0.00 WT1 +ATOM 17895 H1 TIP3W6120 66.429 24.596 64.274 0.00 0.00 WT1 +ATOM 17896 H2 TIP3W6120 66.519 26.069 64.613 0.00 0.00 WT1 +ATOM 17897 OH2 TIP3W6121 49.773 18.436 62.549 0.00 0.00 WT1 +ATOM 17898 H1 TIP3W6121 49.024 18.909 62.186 0.00 0.00 WT1 +ATOM 17899 H2 TIP3W6121 49.505 17.517 62.537 0.00 0.00 WT1 +ATOM 17900 OH2 TIP3W6122 54.794 41.485 48.855 0.00 0.00 WT1 +ATOM 17901 H1 TIP3W6122 55.447 42.178 48.958 0.00 0.00 WT1 +ATOM 17902 H2 TIP3W6122 55.305 40.705 48.637 0.00 0.00 WT1 +ATOM 17903 OH2 TIP3W6123 13.755 65.183 57.455 0.00 0.00 WT1 +ATOM 17904 H1 TIP3W6123 12.934 65.663 57.562 0.00 0.00 WT1 +ATOM 17905 H2 TIP3W6123 13.784 64.586 58.203 0.00 0.00 WT1 +ATOM 17906 OH2 TIP3W6124 64.754 21.531 60.606 0.00 0.00 WT1 +ATOM 17907 H1 TIP3W6124 63.798 21.481 60.615 0.00 0.00 WT1 +ATOM 17908 H2 TIP3W6124 65.011 21.063 59.812 0.00 0.00 WT1 +ATOM 17909 OH2 TIP3W6125 1.102 59.863 52.061 0.00 0.00 WT1 +ATOM 17910 H1 TIP3W6125 0.149 59.865 51.966 0.00 0.00 WT1 +ATOM 17911 H2 TIP3W6125 1.271 60.459 52.791 0.00 0.00 WT1 +ATOM 17912 OH2 TIP3W6126 23.373 29.126 5.115 0.00 0.00 WT1 +ATOM 17913 H1 TIP3W6126 22.887 28.737 5.843 0.00 0.00 WT1 +ATOM 17914 H2 TIP3W6126 24.242 28.729 5.167 0.00 0.00 WT1 +ATOM 17915 OH2 TIP3W6127 6.194 65.414 8.187 0.00 0.00 WT1 +ATOM 17916 H1 TIP3W6127 6.691 65.354 9.002 0.00 0.00 WT1 +ATOM 17917 H2 TIP3W6127 5.285 65.523 8.468 0.00 0.00 WT1 +ATOM 17918 OH2 TIP3W6128 1.609 18.350 62.066 0.00 0.00 WT1 +ATOM 17919 H1 TIP3W6128 2.257 18.182 62.750 0.00 0.00 WT1 +ATOM 17920 H2 TIP3W6128 1.124 17.528 61.990 0.00 0.00 WT1 +ATOM 17921 OH2 TIP3W6129 69.705 29.122 50.474 0.00 0.00 WT1 +ATOM 17922 H1 TIP3W6129 68.874 29.258 50.018 0.00 0.00 WT1 +ATOM 17923 H2 TIP3W6129 70.367 29.467 49.876 0.00 0.00 WT1 +ATOM 17924 OH2 TIP3W6130 58.730 4.511 49.878 0.00 0.00 WT1 +ATOM 17925 H1 TIP3W6130 57.928 4.196 50.295 0.00 0.00 WT1 +ATOM 17926 H2 TIP3W6130 59.426 4.283 50.493 0.00 0.00 WT1 +ATOM 17927 OH2 TIP3W6131 35.545 64.973 64.912 0.00 0.00 WT1 +ATOM 17928 H1 TIP3W6131 35.673 65.890 64.668 0.00 0.00 WT1 +ATOM 17929 H2 TIP3W6131 34.616 64.911 65.132 0.00 0.00 WT1 +ATOM 17930 OH2 TIP3W6132 69.966 7.391 17.220 0.00 0.00 WT1 +ATOM 17931 H1 TIP3W6132 70.402 6.679 17.688 0.00 0.00 WT1 +ATOM 17932 H2 TIP3W6132 69.727 8.017 17.903 0.00 0.00 WT1 +ATOM 17933 OH2 TIP3W6133 42.278 10.531 31.648 0.00 0.00 WT1 +ATOM 17934 H1 TIP3W6133 42.157 9.891 30.946 0.00 0.00 WT1 +ATOM 17935 H2 TIP3W6133 42.823 11.214 31.257 0.00 0.00 WT1 +ATOM 17936 OH2 TIP3W6134 38.165 22.955 29.326 0.00 0.00 WT1 +ATOM 17937 H1 TIP3W6134 37.316 23.114 29.740 0.00 0.00 WT1 +ATOM 17938 H2 TIP3W6134 38.559 22.256 29.848 0.00 0.00 WT1 +ATOM 17939 OH2 TIP3W6135 47.488 12.118 15.256 0.00 0.00 WT1 +ATOM 17940 H1 TIP3W6135 48.141 12.103 14.557 0.00 0.00 WT1 +ATOM 17941 H2 TIP3W6135 47.872 12.677 15.931 0.00 0.00 WT1 +ATOM 17942 OH2 TIP3W6136 39.093 13.798 45.760 0.00 0.00 WT1 +ATOM 17943 H1 TIP3W6136 38.752 13.420 44.950 0.00 0.00 WT1 +ATOM 17944 H2 TIP3W6136 38.440 14.449 46.015 0.00 0.00 WT1 +ATOM 17945 OH2 TIP3W6137 61.486 69.062 62.434 0.00 0.00 WT1 +ATOM 17946 H1 TIP3W6137 60.763 69.348 62.993 0.00 0.00 WT1 +ATOM 17947 H2 TIP3W6137 61.101 68.397 61.864 0.00 0.00 WT1 +ATOM 17948 OH2 TIP3W6138 60.076 7.779 54.784 0.00 0.00 WT1 +ATOM 17949 H1 TIP3W6138 60.547 7.009 55.104 0.00 0.00 WT1 +ATOM 17950 H2 TIP3W6138 60.661 8.513 54.971 0.00 0.00 WT1 +ATOM 17951 OH2 TIP3W6139 43.687 37.978 16.016 0.00 0.00 WT1 +ATOM 17952 H1 TIP3W6139 44.107 37.141 16.215 0.00 0.00 WT1 +ATOM 17953 H2 TIP3W6139 42.824 37.739 15.678 0.00 0.00 WT1 +ATOM 17954 OH2 TIP3W6140 54.587 13.473 36.009 0.00 0.00 WT1 +ATOM 17955 H1 TIP3W6140 55.101 12.667 36.074 0.00 0.00 WT1 +ATOM 17956 H2 TIP3W6140 54.967 13.940 35.266 0.00 0.00 WT1 +ATOM 17957 OH2 TIP3W6141 26.755 16.800 42.607 0.00 0.00 WT1 +ATOM 17958 H1 TIP3W6141 26.560 16.632 41.685 0.00 0.00 WT1 +ATOM 17959 H2 TIP3W6141 25.937 16.608 43.065 0.00 0.00 WT1 +ATOM 17960 OH2 TIP3W6142 33.716 56.859 2.862 0.00 0.00 WT1 +ATOM 17961 H1 TIP3W6142 33.515 55.954 2.622 0.00 0.00 WT1 +ATOM 17962 H2 TIP3W6142 32.888 57.326 2.749 0.00 0.00 WT1 +ATOM 17963 OH2 TIP3W6143 49.805 24.612 19.031 0.00 0.00 WT1 +ATOM 17964 H1 TIP3W6143 50.495 25.276 19.058 0.00 0.00 WT1 +ATOM 17965 H2 TIP3W6143 49.281 24.779 19.814 0.00 0.00 WT1 +ATOM 17966 OH2 TIP3W6144 47.111 58.631 15.113 0.00 0.00 WT1 +ATOM 17967 H1 TIP3W6144 47.721 58.950 14.449 0.00 0.00 WT1 +ATOM 17968 H2 TIP3W6144 47.636 58.570 15.912 0.00 0.00 WT1 +ATOM 17969 OH2 TIP3W6145 23.318 42.876 35.966 0.00 0.00 WT1 +ATOM 17970 H1 TIP3W6145 23.134 43.698 36.420 0.00 0.00 WT1 +ATOM 17971 H2 TIP3W6145 23.120 42.196 36.610 0.00 0.00 WT1 +ATOM 17972 OH2 TIP3W6146 32.732 24.113 10.866 0.00 0.00 WT1 +ATOM 17973 H1 TIP3W6146 32.942 23.190 11.010 0.00 0.00 WT1 +ATOM 17974 H2 TIP3W6146 33.487 24.459 10.389 0.00 0.00 WT1 +ATOM 17975 OH2 TIP3W6147 29.899 52.285 58.867 0.00 0.00 WT1 +ATOM 17976 H1 TIP3W6147 29.585 51.483 58.450 0.00 0.00 WT1 +ATOM 17977 H2 TIP3W6147 30.339 51.985 59.662 0.00 0.00 WT1 +ATOM 17978 OH2 TIP3W6148 36.609 59.288 31.487 0.00 0.00 WT1 +ATOM 17979 H1 TIP3W6148 35.985 59.727 32.065 0.00 0.00 WT1 +ATOM 17980 H2 TIP3W6148 36.202 59.323 30.622 0.00 0.00 WT1 +ATOM 17981 OH2 TIP3W6149 16.385 38.108 9.242 0.00 0.00 WT1 +ATOM 17982 H1 TIP3W6149 15.480 37.835 9.394 0.00 0.00 WT1 +ATOM 17983 H2 TIP3W6149 16.899 37.590 9.861 0.00 0.00 WT1 +ATOM 17984 OH2 TIP3W6150 21.536 33.504 18.747 0.00 0.00 WT1 +ATOM 17985 H1 TIP3W6150 21.133 33.275 19.585 0.00 0.00 WT1 +ATOM 17986 H2 TIP3W6150 21.240 34.397 18.575 0.00 0.00 WT1 +ATOM 17987 OH2 TIP3W6151 35.155 6.881 21.886 0.00 0.00 WT1 +ATOM 17988 H1 TIP3W6151 34.245 6.587 21.856 0.00 0.00 WT1 +ATOM 17989 H2 TIP3W6151 35.182 7.640 21.304 0.00 0.00 WT1 +ATOM 17990 OH2 TIP3W6152 24.973 37.504 23.141 0.00 0.00 WT1 +ATOM 17991 H1 TIP3W6152 25.378 37.462 22.275 0.00 0.00 WT1 +ATOM 17992 H2 TIP3W6152 24.749 36.596 23.345 0.00 0.00 WT1 +ATOM 17993 OH2 TIP3W6153 5.274 47.904 15.515 0.00 0.00 WT1 +ATOM 17994 H1 TIP3W6153 4.525 48.360 15.130 0.00 0.00 WT1 +ATOM 17995 H2 TIP3W6153 4.923 47.057 15.789 0.00 0.00 WT1 +ATOM 17996 OH2 TIP3W6154 19.528 41.547 9.094 0.00 0.00 WT1 +ATOM 17997 H1 TIP3W6154 19.300 41.125 9.923 0.00 0.00 WT1 +ATOM 17998 H2 TIP3W6154 18.691 41.659 8.644 0.00 0.00 WT1 +ATOM 17999 OH2 TIP3W6155 23.099 58.922 43.905 0.00 0.00 WT1 +ATOM 18000 H1 TIP3W6155 22.476 59.549 43.537 0.00 0.00 WT1 +ATOM 18001 H2 TIP3W6155 23.584 59.423 44.562 0.00 0.00 WT1 +ATOM 18002 OH2 TIP3W6156 50.935 31.157 15.274 0.00 0.00 WT1 +ATOM 18003 H1 TIP3W6156 50.272 31.750 14.920 0.00 0.00 WT1 +ATOM 18004 H2 TIP3W6156 51.052 30.495 14.592 0.00 0.00 WT1 +ATOM 18005 OH2 TIP3W6157 23.209 44.893 18.570 0.00 0.00 WT1 +ATOM 18006 H1 TIP3W6157 23.767 44.779 17.800 0.00 0.00 WT1 +ATOM 18007 H2 TIP3W6157 23.044 45.835 18.609 0.00 0.00 WT1 +ATOM 18008 OH2 TIP3W6158 67.677 20.231 51.535 0.00 0.00 WT1 +ATOM 18009 H1 TIP3W6158 67.228 19.387 51.494 0.00 0.00 WT1 +ATOM 18010 H2 TIP3W6158 68.585 20.010 51.743 0.00 0.00 WT1 +ATOM 18011 OH2 TIP3W6159 61.020 22.311 54.114 0.00 0.00 WT1 +ATOM 18012 H1 TIP3W6159 60.211 22.811 54.012 0.00 0.00 WT1 +ATOM 18013 H2 TIP3W6159 60.842 21.474 53.686 0.00 0.00 WT1 +ATOM 18014 OH2 TIP3W6160 47.165 31.194 55.356 0.00 0.00 WT1 +ATOM 18015 H1 TIP3W6160 47.124 30.244 55.249 0.00 0.00 WT1 +ATOM 18016 H2 TIP3W6160 46.968 31.340 56.282 0.00 0.00 WT1 +ATOM 18017 OH2 TIP3W6162 24.914 24.841 39.636 0.00 0.00 WT1 +ATOM 18018 H1 TIP3W6162 25.690 24.762 39.081 0.00 0.00 WT1 +ATOM 18019 H2 TIP3W6162 24.273 25.296 39.089 0.00 0.00 WT1 +ATOM 18020 OH2 TIP3W6163 18.514 11.742 51.090 0.00 0.00 WT1 +ATOM 18021 H1 TIP3W6163 17.931 12.269 51.637 0.00 0.00 WT1 +ATOM 18022 H2 TIP3W6163 19.285 11.591 51.636 0.00 0.00 WT1 +ATOM 18023 OH2 TIP3W6164 33.679 57.499 60.147 0.00 0.00 WT1 +ATOM 18024 H1 TIP3W6164 33.725 58.340 59.691 0.00 0.00 WT1 +ATOM 18025 H2 TIP3W6164 32.809 57.491 60.548 0.00 0.00 WT1 +ATOM 18026 OH2 TIP3W6165 34.448 17.596 51.151 0.00 0.00 WT1 +ATOM 18027 H1 TIP3W6165 33.952 18.037 50.461 0.00 0.00 WT1 +ATOM 18028 H2 TIP3W6165 34.896 16.878 50.705 0.00 0.00 WT1 +ATOM 18029 OH2 TIP3W6166 57.034 37.045 11.511 0.00 0.00 WT1 +ATOM 18030 H1 TIP3W6166 56.160 37.111 11.125 0.00 0.00 WT1 +ATOM 18031 H2 TIP3W6166 57.108 37.818 12.070 0.00 0.00 WT1 +ATOM 18032 OH2 TIP3W6167 56.326 47.780 60.559 0.00 0.00 WT1 +ATOM 18033 H1 TIP3W6167 55.549 47.548 60.050 0.00 0.00 WT1 +ATOM 18034 H2 TIP3W6167 56.189 47.362 61.409 0.00 0.00 WT1 +ATOM 18035 OH2 TIP3W6168 50.566 34.715 64.486 0.00 0.00 WT1 +ATOM 18036 H1 TIP3W6168 51.208 35.188 63.957 0.00 0.00 WT1 +ATOM 18037 H2 TIP3W6168 49.792 35.277 64.483 0.00 0.00 WT1 +ATOM 18038 OH2 TIP3W6169 38.773 20.545 62.676 0.00 0.00 WT1 +ATOM 18039 H1 TIP3W6169 38.068 20.805 63.269 0.00 0.00 WT1 +ATOM 18040 H2 TIP3W6169 39.111 19.730 63.048 0.00 0.00 WT1 +ATOM 18041 OH2 TIP3W6170 18.855 28.755 39.937 0.00 0.00 WT1 +ATOM 18042 H1 TIP3W6170 18.339 28.802 40.743 0.00 0.00 WT1 +ATOM 18043 H2 TIP3W6170 19.634 29.279 40.120 0.00 0.00 WT1 +ATOM 18044 OH2 TIP3W6171 40.122 41.263 13.172 0.00 0.00 WT1 +ATOM 18045 H1 TIP3W6171 40.171 42.198 12.975 0.00 0.00 WT1 +ATOM 18046 H2 TIP3W6171 40.383 41.198 14.091 0.00 0.00 WT1 +ATOM 18047 OH2 TIP3W6172 13.980 20.442 66.452 0.00 0.00 WT1 +ATOM 18048 H1 TIP3W6172 14.442 20.570 67.280 0.00 0.00 WT1 +ATOM 18049 H2 TIP3W6172 13.236 19.883 66.677 0.00 0.00 WT1 +ATOM 18050 OH2 TIP3W6173 62.894 58.322 47.158 0.00 0.00 WT1 +ATOM 18051 H1 TIP3W6173 62.051 58.106 46.759 0.00 0.00 WT1 +ATOM 18052 H2 TIP3W6173 62.667 58.707 48.005 0.00 0.00 WT1 +ATOM 18053 OH2 TIP3W6175 39.473 46.554 11.128 0.00 0.00 WT1 +ATOM 18054 H1 TIP3W6175 40.429 46.606 11.123 0.00 0.00 WT1 +ATOM 18055 H2 TIP3W6175 39.183 47.464 11.194 0.00 0.00 WT1 +ATOM 18056 OH2 TIP3W6176 60.684 39.336 16.577 0.00 0.00 WT1 +ATOM 18057 H1 TIP3W6176 60.754 38.841 15.761 0.00 0.00 WT1 +ATOM 18058 H2 TIP3W6176 60.517 38.672 17.246 0.00 0.00 WT1 +ATOM 18059 OH2 TIP3W6177 15.213 40.145 63.131 0.00 0.00 WT1 +ATOM 18060 H1 TIP3W6177 14.862 40.786 63.749 0.00 0.00 WT1 +ATOM 18061 H2 TIP3W6177 16.162 40.266 63.174 0.00 0.00 WT1 +ATOM 18062 OH2 TIP3W6178 19.835 32.938 29.284 0.00 0.00 WT1 +ATOM 18063 H1 TIP3W6178 18.976 32.663 28.963 0.00 0.00 WT1 +ATOM 18064 H2 TIP3W6178 20.409 32.195 29.100 0.00 0.00 WT1 +ATOM 18065 OH2 TIP3W6180 50.129 50.298 44.357 0.00 0.00 WT1 +ATOM 18066 H1 TIP3W6180 50.614 49.628 44.838 0.00 0.00 WT1 +ATOM 18067 H2 TIP3W6180 49.345 50.452 44.883 0.00 0.00 WT1 +ATOM 18068 OH2 TIP3W6181 28.608 6.075 34.367 0.00 0.00 WT1 +ATOM 18069 H1 TIP3W6181 27.919 5.479 34.074 0.00 0.00 WT1 +ATOM 18070 H2 TIP3W6181 29.127 5.558 34.983 0.00 0.00 WT1 +ATOM 18071 OH2 TIP3W6182 1.647 57.408 24.650 0.00 0.00 WT1 +ATOM 18072 H1 TIP3W6182 0.778 57.039 24.812 0.00 0.00 WT1 +ATOM 18073 H2 TIP3W6182 1.939 57.718 25.507 0.00 0.00 WT1 +ATOM 18074 OH2 TIP3W6183 57.308 42.845 41.007 0.00 0.00 WT1 +ATOM 18075 H1 TIP3W6183 57.937 42.751 40.292 0.00 0.00 WT1 +ATOM 18076 H2 TIP3W6183 57.179 43.789 41.091 0.00 0.00 WT1 +ATOM 18077 OH2 TIP3W6184 63.435 25.012 18.094 0.00 0.00 WT1 +ATOM 18078 H1 TIP3W6184 64.045 24.453 17.613 0.00 0.00 WT1 +ATOM 18079 H2 TIP3W6184 63.383 24.618 18.964 0.00 0.00 WT1 +ATOM 18080 OH2 TIP3W6185 54.619 62.609 65.784 0.00 0.00 WT1 +ATOM 18081 H1 TIP3W6185 55.202 62.116 65.207 0.00 0.00 WT1 +ATOM 18082 H2 TIP3W6185 54.913 62.388 66.668 0.00 0.00 WT1 +ATOM 18083 OH2 TIP3W6186 23.453 24.511 70.025 0.00 0.00 WT1 +ATOM 18084 H1 TIP3W6186 23.307 23.696 69.545 0.00 0.00 WT1 +ATOM 18085 H2 TIP3W6186 23.883 24.239 70.836 0.00 0.00 WT1 +ATOM 18086 OH2 TIP3W6187 63.423 50.329 32.290 0.00 0.00 WT1 +ATOM 18087 H1 TIP3W6187 63.206 50.793 31.481 0.00 0.00 WT1 +ATOM 18088 H2 TIP3W6187 63.557 51.024 32.935 0.00 0.00 WT1 +ATOM 18089 OH2 TIP3W6188 61.086 7.924 63.420 0.00 0.00 WT1 +ATOM 18090 H1 TIP3W6188 61.740 7.845 64.115 0.00 0.00 WT1 +ATOM 18091 H2 TIP3W6188 60.304 8.252 63.863 0.00 0.00 WT1 +ATOM 18092 OH2 TIP3W6189 1.118 8.239 26.113 0.00 0.00 WT1 +ATOM 18093 H1 TIP3W6189 0.860 7.326 26.241 0.00 0.00 WT1 +ATOM 18094 H2 TIP3W6189 0.529 8.737 26.679 0.00 0.00 WT1 +ATOM 18095 OH2 TIP3W6190 62.655 30.555 13.980 0.00 0.00 WT1 +ATOM 18096 H1 TIP3W6190 62.428 29.710 13.591 0.00 0.00 WT1 +ATOM 18097 H2 TIP3W6190 63.195 30.987 13.318 0.00 0.00 WT1 +ATOM 18098 OH2 TIP3W6191 33.904 37.694 31.820 0.00 0.00 WT1 +ATOM 18099 H1 TIP3W6191 33.514 38.126 31.060 0.00 0.00 WT1 +ATOM 18100 H2 TIP3W6191 34.670 37.239 31.471 0.00 0.00 WT1 +ATOM 18101 OH2 TIP3W6192 44.815 30.420 66.957 0.00 0.00 WT1 +ATOM 18102 H1 TIP3W6192 44.197 31.052 66.590 0.00 0.00 WT1 +ATOM 18103 H2 TIP3W6192 45.270 30.060 66.195 0.00 0.00 WT1 +ATOM 18104 OH2 TIP3W6193 40.127 46.073 14.175 0.00 0.00 WT1 +ATOM 18105 H1 TIP3W6193 39.650 46.284 13.373 0.00 0.00 WT1 +ATOM 18106 H2 TIP3W6193 39.455 45.759 14.780 0.00 0.00 WT1 +ATOM 18107 OH2 TIP3W6194 20.797 37.257 23.408 0.00 0.00 WT1 +ATOM 18108 H1 TIP3W6194 21.426 36.637 23.040 0.00 0.00 WT1 +ATOM 18109 H2 TIP3W6194 21.233 37.611 24.183 0.00 0.00 WT1 +ATOM 18110 OH2 TIP3W6195 16.361 60.493 46.830 0.00 0.00 WT1 +ATOM 18111 H1 TIP3W6195 17.295 60.700 46.830 0.00 0.00 WT1 +ATOM 18112 H2 TIP3W6195 16.287 59.715 46.277 0.00 0.00 WT1 +ATOM 18113 OH2 TIP3W6196 55.521 48.913 46.333 0.00 0.00 WT1 +ATOM 18114 H1 TIP3W6196 55.266 49.630 45.753 0.00 0.00 WT1 +ATOM 18115 H2 TIP3W6196 56.466 49.018 46.443 0.00 0.00 WT1 +ATOM 18116 OH2 TIP3W6197 6.975 34.547 60.574 0.00 0.00 WT1 +ATOM 18117 H1 TIP3W6197 6.262 34.535 59.935 0.00 0.00 WT1 +ATOM 18118 H2 TIP3W6197 6.535 34.613 61.422 0.00 0.00 WT1 +ATOM 18119 OH2 TIP3W6198 23.133 16.962 16.305 0.00 0.00 WT1 +ATOM 18120 H1 TIP3W6198 23.187 16.227 16.916 0.00 0.00 WT1 +ATOM 18121 H2 TIP3W6198 23.529 17.695 16.776 0.00 0.00 WT1 +ATOM 18122 OH2 TIP3W6199 14.905 29.612 32.385 0.00 0.00 WT1 +ATOM 18123 H1 TIP3W6199 15.487 28.947 32.754 0.00 0.00 WT1 +ATOM 18124 H2 TIP3W6199 14.024 29.285 32.566 0.00 0.00 WT1 +ATOM 18125 OH2 TIP3W6200 16.671 14.415 33.438 0.00 0.00 WT1 +ATOM 18126 H1 TIP3W6200 16.998 14.532 34.330 0.00 0.00 WT1 +ATOM 18127 H2 TIP3W6200 16.187 13.589 33.466 0.00 0.00 WT1 +ATOM 18128 OH2 TIP3W6201 7.539 4.553 2.791 0.00 0.00 WT1 +ATOM 18129 H1 TIP3W6201 6.949 4.832 3.491 0.00 0.00 WT1 +ATOM 18130 H2 TIP3W6201 7.352 3.622 2.676 0.00 0.00 WT1 +ATOM 18131 OH2 TIP3W6202 53.262 29.354 54.227 0.00 0.00 WT1 +ATOM 18132 H1 TIP3W6202 53.354 29.993 54.934 0.00 0.00 WT1 +ATOM 18133 H2 TIP3W6202 53.451 28.511 54.639 0.00 0.00 WT1 +ATOM 18134 OH2 TIP3W6203 46.721 62.657 47.112 0.00 0.00 WT1 +ATOM 18135 H1 TIP3W6203 47.233 61.917 47.440 0.00 0.00 WT1 +ATOM 18136 H2 TIP3W6203 45.888 62.271 46.842 0.00 0.00 WT1 +ATOM 18137 OH2 TIP3W6204 27.819 46.765 47.443 0.00 0.00 WT1 +ATOM 18138 H1 TIP3W6204 27.568 45.937 47.852 0.00 0.00 WT1 +ATOM 18139 H2 TIP3W6204 28.687 46.956 47.799 0.00 0.00 WT1 +ATOM 18140 OH2 TIP3W6205 21.491 52.820 8.322 0.00 0.00 WT1 +ATOM 18141 H1 TIP3W6205 22.221 52.535 7.773 0.00 0.00 WT1 +ATOM 18142 H2 TIP3W6205 21.857 52.860 9.206 0.00 0.00 WT1 +ATOM 18143 OH2 TIP3W6206 14.718 65.833 49.378 0.00 0.00 WT1 +ATOM 18144 H1 TIP3W6206 14.361 65.955 50.258 0.00 0.00 WT1 +ATOM 18145 H2 TIP3W6206 14.950 64.905 49.341 0.00 0.00 WT1 +ATOM 18146 OH2 TIP3W6207 14.611 66.887 0.894 0.00 0.00 WT1 +ATOM 18147 H1 TIP3W6207 15.371 66.707 0.341 0.00 0.00 WT1 +ATOM 18148 H2 TIP3W6207 14.029 66.141 0.753 0.00 0.00 WT1 +ATOM 18149 OH2 TIP3W6208 15.808 57.266 54.983 0.00 0.00 WT1 +ATOM 18150 H1 TIP3W6208 16.686 56.918 54.832 0.00 0.00 WT1 +ATOM 18151 H2 TIP3W6208 15.889 57.784 55.784 0.00 0.00 WT1 +ATOM 18152 OH2 TIP3W6209 9.634 39.394 7.365 0.00 0.00 WT1 +ATOM 18153 H1 TIP3W6209 8.686 39.526 7.360 0.00 0.00 WT1 +ATOM 18154 H2 TIP3W6209 9.745 38.460 7.546 0.00 0.00 WT1 +ATOM 18155 OH2 TIP3W6210 9.382 14.270 5.261 0.00 0.00 WT1 +ATOM 18156 H1 TIP3W6210 9.650 13.698 5.980 0.00 0.00 WT1 +ATOM 18157 H2 TIP3W6210 9.275 13.681 4.514 0.00 0.00 WT1 +ATOM 18158 OH2 TIP3W6211 24.468 28.890 14.203 0.00 0.00 WT1 +ATOM 18159 H1 TIP3W6211 25.051 29.460 14.705 0.00 0.00 WT1 +ATOM 18160 H2 TIP3W6211 25.000 28.593 13.464 0.00 0.00 WT1 +ATOM 18161 OH2 TIP3W6212 50.791 18.894 52.414 0.00 0.00 WT1 +ATOM 18162 H1 TIP3W6212 51.149 18.980 53.297 0.00 0.00 WT1 +ATOM 18163 H2 TIP3W6212 49.860 18.719 52.548 0.00 0.00 WT1 +ATOM 18164 OH2 TIP3W6213 29.623 48.580 66.123 0.00 0.00 WT1 +ATOM 18165 H1 TIP3W6213 28.792 48.426 65.673 0.00 0.00 WT1 +ATOM 18166 H2 TIP3W6213 29.627 49.519 66.304 0.00 0.00 WT1 +ATOM 18167 OH2 TIP3W6214 47.570 24.156 60.756 0.00 0.00 WT1 +ATOM 18168 H1 TIP3W6214 48.147 24.657 60.180 0.00 0.00 WT1 +ATOM 18169 H2 TIP3W6214 47.001 23.668 60.161 0.00 0.00 WT1 +ATOM 18170 OH2 TIP3W6215 47.427 68.877 40.888 0.00 0.00 WT1 +ATOM 18171 H1 TIP3W6215 48.300 68.523 40.722 0.00 0.00 WT1 +ATOM 18172 H2 TIP3W6215 46.915 68.621 40.121 0.00 0.00 WT1 +ATOM 18173 OH2 TIP3W6216 58.336 34.569 57.398 0.00 0.00 WT1 +ATOM 18174 H1 TIP3W6216 59.119 34.056 57.196 0.00 0.00 WT1 +ATOM 18175 H2 TIP3W6216 58.025 34.214 58.231 0.00 0.00 WT1 +ATOM 18176 OH2 TIP3W6217 29.591 19.906 51.066 0.00 0.00 WT1 +ATOM 18177 H1 TIP3W6217 28.936 19.896 50.369 0.00 0.00 WT1 +ATOM 18178 H2 TIP3W6217 29.168 19.460 51.800 0.00 0.00 WT1 +ATOM 18179 OH2 TIP3W6218 22.996 32.990 67.097 0.00 0.00 WT1 +ATOM 18180 H1 TIP3W6218 23.346 32.949 66.206 0.00 0.00 WT1 +ATOM 18181 H2 TIP3W6218 22.761 32.085 67.304 0.00 0.00 WT1 +ATOM 18182 OH2 TIP3W6219 55.018 61.508 51.741 0.00 0.00 WT1 +ATOM 18183 H1 TIP3W6219 55.221 61.121 52.592 0.00 0.00 WT1 +ATOM 18184 H2 TIP3W6219 55.860 61.828 51.415 0.00 0.00 WT1 +ATOM 18185 OH2 TIP3W6220 65.230 69.360 70.097 0.00 0.00 WT1 +ATOM 18186 H1 TIP3W6220 65.866 68.764 69.702 0.00 0.00 WT1 +ATOM 18187 H2 TIP3W6220 64.384 68.937 69.955 0.00 0.00 WT1 +ATOM 18188 OH2 TIP3W6221 37.042 25.175 47.215 0.00 0.00 WT1 +ATOM 18189 H1 TIP3W6221 36.310 24.924 46.652 0.00 0.00 WT1 +ATOM 18190 H2 TIP3W6221 36.637 25.662 47.933 0.00 0.00 WT1 +ATOM 18191 OH2 TIP3W6222 41.429 54.071 37.232 0.00 0.00 WT1 +ATOM 18192 H1 TIP3W6222 41.559 54.543 36.409 0.00 0.00 WT1 +ATOM 18193 H2 TIP3W6222 42.116 54.403 37.810 0.00 0.00 WT1 +ATOM 18194 OH2 TIP3W6223 69.384 42.156 62.463 0.00 0.00 WT1 +ATOM 18195 H1 TIP3W6223 68.992 41.750 63.237 0.00 0.00 WT1 +ATOM 18196 H2 TIP3W6223 69.287 43.096 62.610 0.00 0.00 WT1 +ATOM 18197 OH2 TIP3W6224 20.997 54.219 21.699 0.00 0.00 WT1 +ATOM 18198 H1 TIP3W6224 20.445 54.810 21.187 0.00 0.00 WT1 +ATOM 18199 H2 TIP3W6224 21.209 53.506 21.096 0.00 0.00 WT1 +ATOM 18200 OH2 TIP3W6225 1.379 23.756 64.591 0.00 0.00 WT1 +ATOM 18201 H1 TIP3W6225 1.937 23.261 63.991 0.00 0.00 WT1 +ATOM 18202 H2 TIP3W6225 0.992 24.443 64.047 0.00 0.00 WT1 +ATOM 18203 OH2 TIP3W6226 61.698 35.991 55.956 0.00 0.00 WT1 +ATOM 18204 H1 TIP3W6226 61.163 35.201 55.888 0.00 0.00 WT1 +ATOM 18205 H2 TIP3W6226 61.526 36.323 56.838 0.00 0.00 WT1 +ATOM 18206 OH2 TIP3W6227 1.786 27.648 17.805 0.00 0.00 WT1 +ATOM 18207 H1 TIP3W6227 2.429 28.107 18.346 0.00 0.00 WT1 +ATOM 18208 H2 TIP3W6227 0.961 28.102 17.977 0.00 0.00 WT1 +ATOM 18209 OH2 TIP3W6228 26.807 12.862 11.062 0.00 0.00 WT1 +ATOM 18210 H1 TIP3W6228 26.811 11.911 10.955 0.00 0.00 WT1 +ATOM 18211 H2 TIP3W6228 27.262 13.193 10.288 0.00 0.00 WT1 +ATOM 18212 OH2 TIP3W6229 46.719 4.136 53.950 0.00 0.00 WT1 +ATOM 18213 H1 TIP3W6229 46.076 4.408 53.295 0.00 0.00 WT1 +ATOM 18214 H2 TIP3W6229 46.228 3.574 54.550 0.00 0.00 WT1 +ATOM 18215 OH2 TIP3W6231 54.343 59.677 11.406 0.00 0.00 WT1 +ATOM 18216 H1 TIP3W6231 55.049 59.211 11.854 0.00 0.00 WT1 +ATOM 18217 H2 TIP3W6231 53.545 59.382 11.845 0.00 0.00 WT1 +ATOM 18218 OH2 TIP3W6232 9.479 25.998 66.704 0.00 0.00 WT1 +ATOM 18219 H1 TIP3W6232 10.117 26.651 66.993 0.00 0.00 WT1 +ATOM 18220 H2 TIP3W6232 8.838 25.958 67.414 0.00 0.00 WT1 +ATOM 18221 OH2 TIP3W6233 40.330 29.326 20.103 0.00 0.00 WT1 +ATOM 18222 H1 TIP3W6233 39.899 30.091 20.482 0.00 0.00 WT1 +ATOM 18223 H2 TIP3W6233 40.940 29.033 20.780 0.00 0.00 WT1 +ATOM 18224 OH2 TIP3W6234 9.516 60.490 9.830 0.00 0.00 WT1 +ATOM 18225 H1 TIP3W6234 9.126 60.397 10.699 0.00 0.00 WT1 +ATOM 18226 H2 TIP3W6234 9.539 59.599 9.480 0.00 0.00 WT1 +ATOM 18227 OH2 TIP3W6235 18.036 8.423 45.670 0.00 0.00 WT1 +ATOM 18228 H1 TIP3W6235 17.756 8.106 46.528 0.00 0.00 WT1 +ATOM 18229 H2 TIP3W6235 17.862 9.364 45.693 0.00 0.00 WT1 +ATOM 18230 OH2 TIP3W6236 28.360 65.465 38.860 0.00 0.00 WT1 +ATOM 18231 H1 TIP3W6236 28.086 65.250 37.968 0.00 0.00 WT1 +ATOM 18232 H2 TIP3W6236 29.308 65.332 38.858 0.00 0.00 WT1 +ATOM 18233 OH2 TIP3W6237 27.798 33.331 14.680 0.00 0.00 WT1 +ATOM 18234 H1 TIP3W6237 27.625 33.482 15.610 0.00 0.00 WT1 +ATOM 18235 H2 TIP3W6237 27.238 33.961 14.227 0.00 0.00 WT1 +ATOM 18236 OH2 TIP3W6238 15.487 50.646 28.850 0.00 0.00 WT1 +ATOM 18237 H1 TIP3W6238 15.604 51.340 29.499 0.00 0.00 WT1 +ATOM 18238 H2 TIP3W6238 15.435 49.841 29.366 0.00 0.00 WT1 +ATOM 18239 OH2 TIP3W6239 54.692 21.644 53.749 0.00 0.00 WT1 +ATOM 18240 H1 TIP3W6239 54.273 20.944 53.248 0.00 0.00 WT1 +ATOM 18241 H2 TIP3W6239 54.948 21.229 54.573 0.00 0.00 WT1 +ATOM 18242 OH2 TIP3W6240 60.955 35.099 28.054 0.00 0.00 WT1 +ATOM 18243 H1 TIP3W6240 60.959 34.259 27.594 0.00 0.00 WT1 +ATOM 18244 H2 TIP3W6240 60.031 35.266 28.241 0.00 0.00 WT1 +ATOM 18245 OH2 TIP3W6242 18.715 13.507 66.380 0.00 0.00 WT1 +ATOM 18246 H1 TIP3W6242 18.428 12.717 65.924 0.00 0.00 WT1 +ATOM 18247 H2 TIP3W6242 19.188 13.184 67.147 0.00 0.00 WT1 +ATOM 18248 OH2 TIP3W6243 11.078 56.294 50.187 0.00 0.00 WT1 +ATOM 18249 H1 TIP3W6243 11.875 56.550 49.723 0.00 0.00 WT1 +ATOM 18250 H2 TIP3W6243 10.595 57.112 50.304 0.00 0.00 WT1 +ATOM 18251 OH2 TIP3W6244 5.131 11.116 34.773 0.00 0.00 WT1 +ATOM 18252 H1 TIP3W6244 6.087 11.087 34.748 0.00 0.00 WT1 +ATOM 18253 H2 TIP3W6244 4.928 11.779 35.433 0.00 0.00 WT1 +ATOM 18254 OH2 TIP3W6245 59.826 23.687 39.167 0.00 0.00 WT1 +ATOM 18255 H1 TIP3W6245 58.969 23.316 38.958 0.00 0.00 WT1 +ATOM 18256 H2 TIP3W6245 60.440 22.965 39.033 0.00 0.00 WT1 +ATOM 18257 OH2 TIP3W6246 26.278 36.624 20.955 0.00 0.00 WT1 +ATOM 18258 H1 TIP3W6246 25.666 35.991 20.579 0.00 0.00 WT1 +ATOM 18259 H2 TIP3W6246 26.938 36.088 21.394 0.00 0.00 WT1 +ATOM 18260 OH2 TIP3W6247 3.080 55.711 64.748 0.00 0.00 WT1 +ATOM 18261 H1 TIP3W6247 2.518 56.384 65.133 0.00 0.00 WT1 +ATOM 18262 H2 TIP3W6247 3.711 55.503 65.437 0.00 0.00 WT1 +ATOM 18263 OH2 TIP3W6248 14.951 34.657 55.149 0.00 0.00 WT1 +ATOM 18264 H1 TIP3W6248 15.271 33.860 54.727 0.00 0.00 WT1 +ATOM 18265 H2 TIP3W6248 14.062 34.768 54.812 0.00 0.00 WT1 +ATOM 18266 OH2 TIP3W6249 32.655 22.966 66.246 0.00 0.00 WT1 +ATOM 18267 H1 TIP3W6249 32.151 22.237 65.885 0.00 0.00 WT1 +ATOM 18268 H2 TIP3W6249 33.374 22.549 66.721 0.00 0.00 WT1 +ATOM 18269 OH2 TIP3W6250 68.901 58.141 48.035 0.00 0.00 WT1 +ATOM 18270 H1 TIP3W6250 68.268 58.802 48.317 0.00 0.00 WT1 +ATOM 18271 H2 TIP3W6250 69.273 58.494 47.227 0.00 0.00 WT1 +ATOM 18272 OH2 TIP3W6251 2.258 43.645 1.054 0.00 0.00 WT1 +ATOM 18273 H1 TIP3W6251 1.563 44.287 0.905 0.00 0.00 WT1 +ATOM 18274 H2 TIP3W6251 2.184 43.423 1.982 0.00 0.00 WT1 +ATOM 18275 OH2 TIP3W6252 6.489 13.036 3.011 0.00 0.00 WT1 +ATOM 18276 H1 TIP3W6252 5.600 13.011 2.660 0.00 0.00 WT1 +ATOM 18277 H2 TIP3W6252 6.564 13.900 3.415 0.00 0.00 WT1 +ATOM 18278 OH2 TIP3W6253 55.614 60.481 64.305 0.00 0.00 WT1 +ATOM 18279 H1 TIP3W6253 56.521 60.704 64.513 0.00 0.00 WT1 +ATOM 18280 H2 TIP3W6253 55.342 59.897 65.012 0.00 0.00 WT1 +ATOM 18281 OH2 TIP3W6254 2.442 32.915 24.026 0.00 0.00 WT1 +ATOM 18282 H1 TIP3W6254 2.732 32.655 24.901 0.00 0.00 WT1 +ATOM 18283 H2 TIP3W6254 1.729 32.310 23.821 0.00 0.00 WT1 +ATOM 18284 OH2 TIP3W6255 33.332 23.774 27.487 0.00 0.00 WT1 +ATOM 18285 H1 TIP3W6255 33.501 24.136 26.618 0.00 0.00 WT1 +ATOM 18286 H2 TIP3W6255 33.797 22.937 27.493 0.00 0.00 WT1 +ATOM 18287 OH2 TIP3W6256 23.829 30.801 25.456 0.00 0.00 WT1 +ATOM 18288 H1 TIP3W6256 23.646 30.340 26.275 0.00 0.00 WT1 +ATOM 18289 H2 TIP3W6256 24.404 30.209 24.971 0.00 0.00 WT1 +ATOM 18290 OH2 TIP3W6257 44.624 3.148 45.395 0.00 0.00 WT1 +ATOM 18291 H1 TIP3W6257 45.301 2.660 45.863 0.00 0.00 WT1 +ATOM 18292 H2 TIP3W6257 44.856 3.054 44.471 0.00 0.00 WT1 +ATOM 18293 OH2 TIP3W6258 17.043 23.688 14.494 0.00 0.00 WT1 +ATOM 18294 H1 TIP3W6258 17.741 23.987 13.911 0.00 0.00 WT1 +ATOM 18295 H2 TIP3W6258 17.491 23.459 15.308 0.00 0.00 WT1 +ATOM 18296 OH2 TIP3W6260 3.870 51.252 48.787 0.00 0.00 WT1 +ATOM 18297 H1 TIP3W6260 3.314 51.305 49.564 0.00 0.00 WT1 +ATOM 18298 H2 TIP3W6260 3.487 50.547 48.264 0.00 0.00 WT1 +ATOM 18299 OH2 TIP3W6261 9.561 41.248 37.102 0.00 0.00 WT1 +ATOM 18300 H1 TIP3W6261 9.324 41.035 36.200 0.00 0.00 WT1 +ATOM 18301 H2 TIP3W6261 9.914 42.137 37.054 0.00 0.00 WT1 +ATOM 18302 OH2 TIP3W6263 51.514 24.766 21.898 0.00 0.00 WT1 +ATOM 18303 H1 TIP3W6263 50.573 24.813 21.728 0.00 0.00 WT1 +ATOM 18304 H2 TIP3W6263 51.824 25.664 21.785 0.00 0.00 WT1 +ATOM 18305 OH2 TIP3W6264 60.857 19.444 14.939 0.00 0.00 WT1 +ATOM 18306 H1 TIP3W6264 61.139 19.289 15.841 0.00 0.00 WT1 +ATOM 18307 H2 TIP3W6264 61.056 18.626 14.482 0.00 0.00 WT1 +ATOM 18308 OH2 TIP3W6265 56.630 30.761 37.781 0.00 0.00 WT1 +ATOM 18309 H1 TIP3W6265 57.548 30.496 37.816 0.00 0.00 WT1 +ATOM 18310 H2 TIP3W6265 56.525 31.150 36.912 0.00 0.00 WT1 +ATOM 18311 OH2 TIP3W6266 7.542 50.951 49.853 0.00 0.00 WT1 +ATOM 18312 H1 TIP3W6266 7.250 51.825 49.595 0.00 0.00 WT1 +ATOM 18313 H2 TIP3W6266 8.003 50.615 49.084 0.00 0.00 WT1 +ATOM 18314 OH2 TIP3W6267 43.593 50.151 53.555 0.00 0.00 WT1 +ATOM 18315 H1 TIP3W6267 43.443 50.352 52.632 0.00 0.00 WT1 +ATOM 18316 H2 TIP3W6267 43.546 49.196 53.604 0.00 0.00 WT1 +ATOM 18317 OH2 TIP3W6268 57.987 69.686 12.535 0.00 0.00 WT1 +ATOM 18318 H1 TIP3W6268 58.385 69.424 11.705 0.00 0.00 WT1 +ATOM 18319 H2 TIP3W6268 57.087 69.920 12.306 0.00 0.00 WT1 +ATOM 18320 OH2 TIP3W6269 29.333 15.631 43.294 0.00 0.00 WT1 +ATOM 18321 H1 TIP3W6269 29.673 16.394 43.762 0.00 0.00 WT1 +ATOM 18322 H2 TIP3W6269 28.410 15.833 43.143 0.00 0.00 WT1 +ATOM 18323 OH2 TIP3W6270 46.497 20.871 5.874 0.00 0.00 WT1 +ATOM 18324 H1 TIP3W6270 46.858 20.435 5.102 0.00 0.00 WT1 +ATOM 18325 H2 TIP3W6270 45.593 20.561 5.924 0.00 0.00 WT1 +ATOM 18326 OH2 TIP3W6271 41.434 10.122 21.140 0.00 0.00 WT1 +ATOM 18327 H1 TIP3W6271 41.016 10.869 20.712 0.00 0.00 WT1 +ATOM 18328 H2 TIP3W6271 41.920 10.506 21.871 0.00 0.00 WT1 +ATOM 18329 OH2 TIP3W6272 65.822 20.878 49.618 0.00 0.00 WT1 +ATOM 18330 H1 TIP3W6272 66.317 21.290 48.910 0.00 0.00 WT1 +ATOM 18331 H2 TIP3W6272 66.264 21.163 50.418 0.00 0.00 WT1 +ATOM 18332 OH2 TIP3W6273 34.267 6.813 11.578 0.00 0.00 WT1 +ATOM 18333 H1 TIP3W6273 33.534 7.232 11.125 0.00 0.00 WT1 +ATOM 18334 H2 TIP3W6273 35.047 7.196 11.175 0.00 0.00 WT1 +ATOM 18335 OH2 TIP3W6274 21.159 56.116 57.613 0.00 0.00 WT1 +ATOM 18336 H1 TIP3W6274 20.706 55.292 57.434 0.00 0.00 WT1 +ATOM 18337 H2 TIP3W6274 21.257 56.528 56.755 0.00 0.00 WT1 +ATOM 18338 OH2 TIP3W6275 39.145 62.976 54.018 0.00 0.00 WT1 +ATOM 18339 H1 TIP3W6275 39.451 63.524 53.296 0.00 0.00 WT1 +ATOM 18340 H2 TIP3W6275 39.931 62.799 54.535 0.00 0.00 WT1 +ATOM 18341 OH2 TIP3W6276 15.724 67.285 5.599 0.00 0.00 WT1 +ATOM 18342 H1 TIP3W6276 16.578 67.180 5.179 0.00 0.00 WT1 +ATOM 18343 H2 TIP3W6276 15.487 68.198 5.434 0.00 0.00 WT1 +ATOM 18344 OH2 TIP3W6278 4.844 30.779 57.089 0.00 0.00 WT1 +ATOM 18345 H1 TIP3W6278 5.569 31.345 56.823 0.00 0.00 WT1 +ATOM 18346 H2 TIP3W6278 4.060 31.311 56.951 0.00 0.00 WT1 +ATOM 18347 OH2 TIP3W6279 67.015 66.638 1.555 0.00 0.00 WT1 +ATOM 18348 H1 TIP3W6279 66.413 66.081 2.048 0.00 0.00 WT1 +ATOM 18349 H2 TIP3W6279 67.133 66.184 0.721 0.00 0.00 WT1 +ATOM 18350 OH2 TIP3W6280 10.041 45.594 50.397 0.00 0.00 WT1 +ATOM 18351 H1 TIP3W6280 10.410 44.713 50.343 0.00 0.00 WT1 +ATOM 18352 H2 TIP3W6280 9.916 45.746 51.334 0.00 0.00 WT1 +ATOM 18353 OH2 TIP3W6281 55.877 57.909 3.781 0.00 0.00 WT1 +ATOM 18354 H1 TIP3W6281 55.331 58.389 4.404 0.00 0.00 WT1 +ATOM 18355 H2 TIP3W6281 55.992 57.046 4.177 0.00 0.00 WT1 +ATOM 18356 OH2 TIP3W6282 44.057 19.063 29.963 0.00 0.00 WT1 +ATOM 18357 H1 TIP3W6282 44.464 18.887 29.114 0.00 0.00 WT1 +ATOM 18358 H2 TIP3W6282 43.756 19.969 29.901 0.00 0.00 WT1 +ATOM 18359 OH2 TIP3W6283 21.030 16.449 25.911 0.00 0.00 WT1 +ATOM 18360 H1 TIP3W6283 21.631 17.100 25.549 0.00 0.00 WT1 +ATOM 18361 H2 TIP3W6283 20.237 16.944 26.118 0.00 0.00 WT1 +ATOM 18362 OH2 TIP3W6284 19.900 44.763 46.048 0.00 0.00 WT1 +ATOM 18363 H1 TIP3W6284 19.322 44.111 46.445 0.00 0.00 WT1 +ATOM 18364 H2 TIP3W6284 20.701 44.280 45.844 0.00 0.00 WT1 +ATOM 18365 OH2 TIP3W6285 67.020 12.156 10.651 0.00 0.00 WT1 +ATOM 18366 H1 TIP3W6285 66.630 12.122 9.778 0.00 0.00 WT1 +ATOM 18367 H2 TIP3W6285 67.925 12.427 10.500 0.00 0.00 WT1 +ATOM 18368 OH2 TIP3W6286 29.050 18.063 61.107 0.00 0.00 WT1 +ATOM 18369 H1 TIP3W6286 28.501 18.745 60.718 0.00 0.00 WT1 +ATOM 18370 H2 TIP3W6286 29.088 17.377 60.440 0.00 0.00 WT1 +ATOM 18371 OH2 TIP3W6287 52.607 55.121 1.588 0.00 0.00 WT1 +ATOM 18372 H1 TIP3W6287 52.232 54.564 0.906 0.00 0.00 WT1 +ATOM 18373 H2 TIP3W6287 52.354 54.698 2.409 0.00 0.00 WT1 +ATOM 18374 OH2 TIP3W6288 59.831 30.820 40.312 0.00 0.00 WT1 +ATOM 18375 H1 TIP3W6288 60.008 31.758 40.388 0.00 0.00 WT1 +ATOM 18376 H2 TIP3W6288 60.058 30.463 41.171 0.00 0.00 WT1 +ATOM 18377 OH2 TIP3W6289 16.083 60.046 0.745 0.00 0.00 WT1 +ATOM 18378 H1 TIP3W6289 16.811 60.006 0.124 0.00 0.00 WT1 +ATOM 18379 H2 TIP3W6289 16.426 59.645 1.543 0.00 0.00 WT1 +ATOM 18380 OH2 TIP3W6290 57.125 25.254 30.024 0.00 0.00 WT1 +ATOM 18381 H1 TIP3W6290 56.473 24.838 29.461 0.00 0.00 WT1 +ATOM 18382 H2 TIP3W6290 57.890 25.370 29.461 0.00 0.00 WT1 +ATOM 18383 OH2 TIP3W6291 8.156 1.020 20.608 0.00 0.00 WT1 +ATOM 18384 H1 TIP3W6291 8.195 0.195 20.124 0.00 0.00 WT1 +ATOM 18385 H2 TIP3W6291 8.338 1.692 19.951 0.00 0.00 WT1 +ATOM 18386 OH2 TIP3W6293 68.098 5.381 61.121 0.00 0.00 WT1 +ATOM 18387 H1 TIP3W6293 67.329 5.876 60.839 0.00 0.00 WT1 +ATOM 18388 H2 TIP3W6293 68.685 5.399 60.365 0.00 0.00 WT1 +ATOM 18389 OH2 TIP3W6295 44.376 13.528 0.916 0.00 0.00 WT1 +ATOM 18390 H1 TIP3W6295 44.532 13.492 1.860 0.00 0.00 WT1 +ATOM 18391 H2 TIP3W6295 44.743 14.369 0.644 0.00 0.00 WT1 +ATOM 18392 OH2 TIP3W6296 68.534 57.929 42.862 0.00 0.00 WT1 +ATOM 18393 H1 TIP3W6296 67.651 58.285 42.963 0.00 0.00 WT1 +ATOM 18394 H2 TIP3W6296 69.015 58.260 43.620 0.00 0.00 WT1 +ATOM 18395 OH2 TIP3W6297 44.449 8.656 16.814 0.00 0.00 WT1 +ATOM 18396 H1 TIP3W6297 45.330 8.707 17.186 0.00 0.00 WT1 +ATOM 18397 H2 TIP3W6297 44.564 8.179 15.992 0.00 0.00 WT1 +ATOM 18398 OH2 TIP3W6298 14.196 38.739 14.819 0.00 0.00 WT1 +ATOM 18399 H1 TIP3W6298 14.060 39.647 14.550 0.00 0.00 WT1 +ATOM 18400 H2 TIP3W6298 13.635 38.229 14.234 0.00 0.00 WT1 +ATOM 18401 OH2 TIP3W6299 46.663 1.659 51.208 0.00 0.00 WT1 +ATOM 18402 H1 TIP3W6299 47.254 1.522 50.468 0.00 0.00 WT1 +ATOM 18403 H2 TIP3W6299 46.427 2.586 51.158 0.00 0.00 WT1 +ATOM 18404 OH2 TIP3W6300 45.043 3.649 42.510 0.00 0.00 WT1 +ATOM 18405 H1 TIP3W6300 45.047 4.325 41.833 0.00 0.00 WT1 +ATOM 18406 H2 TIP3W6300 44.780 2.851 42.052 0.00 0.00 WT1 +ATOM 18407 OH2 TIP3W6301 2.159 34.596 61.484 0.00 0.00 WT1 +ATOM 18408 H1 TIP3W6301 2.140 33.668 61.716 0.00 0.00 WT1 +ATOM 18409 H2 TIP3W6301 3.040 34.885 61.722 0.00 0.00 WT1 +ATOM 18410 OH2 TIP3W6302 41.187 20.308 29.864 0.00 0.00 WT1 +ATOM 18411 H1 TIP3W6302 41.480 20.878 30.574 0.00 0.00 WT1 +ATOM 18412 H2 TIP3W6302 40.262 20.148 30.051 0.00 0.00 WT1 +ATOM 18413 OH2 TIP3W6304 26.553 38.045 64.510 0.00 0.00 WT1 +ATOM 18414 H1 TIP3W6304 25.931 37.482 64.050 0.00 0.00 WT1 +ATOM 18415 H2 TIP3W6304 26.110 38.277 65.326 0.00 0.00 WT1 +ATOM 18416 OH2 TIP3W6305 50.272 17.717 44.083 0.00 0.00 WT1 +ATOM 18417 H1 TIP3W6305 50.225 16.762 44.125 0.00 0.00 WT1 +ATOM 18418 H2 TIP3W6305 50.279 17.916 43.147 0.00 0.00 WT1 +ATOM 18419 OH2 TIP3W6306 28.071 57.596 58.250 0.00 0.00 WT1 +ATOM 18420 H1 TIP3W6306 28.145 58.516 57.995 0.00 0.00 WT1 +ATOM 18421 H2 TIP3W6306 27.697 57.621 59.131 0.00 0.00 WT1 +ATOM 18422 OH2 TIP3W6307 1.161 32.497 45.487 0.00 0.00 WT1 +ATOM 18423 H1 TIP3W6307 1.502 32.956 46.254 0.00 0.00 WT1 +ATOM 18424 H2 TIP3W6307 0.889 33.195 44.891 0.00 0.00 WT1 +ATOM 18425 OH2 TIP3W6308 60.109 18.795 37.763 0.00 0.00 WT1 +ATOM 18426 H1 TIP3W6308 60.043 19.744 37.870 0.00 0.00 WT1 +ATOM 18427 H2 TIP3W6308 60.076 18.657 36.817 0.00 0.00 WT1 +ATOM 18428 OH2 TIP3W6309 17.930 11.628 34.202 0.00 0.00 WT1 +ATOM 18429 H1 TIP3W6309 17.189 11.775 33.615 0.00 0.00 WT1 +ATOM 18430 H2 TIP3W6309 18.685 11.543 33.620 0.00 0.00 WT1 +ATOM 18431 OH2 TIP3W6310 22.373 1.990 69.186 0.00 0.00 WT1 +ATOM 18432 H1 TIP3W6310 23.085 1.419 69.473 0.00 0.00 WT1 +ATOM 18433 H2 TIP3W6310 21.969 2.297 69.998 0.00 0.00 WT1 +ATOM 18434 OH2 TIP3W6311 37.647 64.467 29.026 0.00 0.00 WT1 +ATOM 18435 H1 TIP3W6311 37.896 64.094 29.872 0.00 0.00 WT1 +ATOM 18436 H2 TIP3W6311 36.867 64.988 29.215 0.00 0.00 WT1 +ATOM 18437 OH2 TIP3W6312 30.349 34.342 48.051 0.00 0.00 WT1 +ATOM 18438 H1 TIP3W6312 29.630 34.961 47.926 0.00 0.00 WT1 +ATOM 18439 H2 TIP3W6312 30.432 34.260 49.001 0.00 0.00 WT1 +ATOM 18440 OH2 TIP3W6315 9.615 19.938 6.878 0.00 0.00 WT1 +ATOM 18441 H1 TIP3W6315 8.820 20.368 6.561 0.00 0.00 WT1 +ATOM 18442 H2 TIP3W6315 9.846 20.418 7.674 0.00 0.00 WT1 +ATOM 18443 OH2 TIP3W6316 32.583 20.089 10.166 0.00 0.00 WT1 +ATOM 18444 H1 TIP3W6316 33.223 19.610 9.638 0.00 0.00 WT1 +ATOM 18445 H2 TIP3W6316 33.113 20.622 10.759 0.00 0.00 WT1 +ATOM 18446 OH2 TIP3W6317 53.380 65.559 14.300 0.00 0.00 WT1 +ATOM 18447 H1 TIP3W6317 53.398 65.194 13.416 0.00 0.00 WT1 +ATOM 18448 H2 TIP3W6317 53.637 66.474 14.187 0.00 0.00 WT1 +ATOM 18449 OH2 TIP3W6318 57.843 15.974 19.246 0.00 0.00 WT1 +ATOM 18450 H1 TIP3W6318 58.426 16.486 19.806 0.00 0.00 WT1 +ATOM 18451 H2 TIP3W6318 57.810 16.462 18.423 0.00 0.00 WT1 +ATOM 18452 OH2 TIP3W6319 38.317 49.697 65.203 0.00 0.00 WT1 +ATOM 18453 H1 TIP3W6319 37.844 48.943 65.553 0.00 0.00 WT1 +ATOM 18454 H2 TIP3W6319 39.190 49.360 64.999 0.00 0.00 WT1 +ATOM 18455 OH2 TIP3W6320 53.522 23.586 65.347 0.00 0.00 WT1 +ATOM 18456 H1 TIP3W6320 53.546 22.813 64.782 0.00 0.00 WT1 +ATOM 18457 H2 TIP3W6320 54.054 23.345 66.106 0.00 0.00 WT1 +ATOM 18458 OH2 TIP3W6321 41.226 66.307 36.747 0.00 0.00 WT1 +ATOM 18459 H1 TIP3W6321 41.011 67.028 36.154 0.00 0.00 WT1 +ATOM 18460 H2 TIP3W6321 40.438 66.190 37.277 0.00 0.00 WT1 +ATOM 18461 OH2 TIP3W6323 18.874 37.320 14.515 0.00 0.00 WT1 +ATOM 18462 H1 TIP3W6323 17.968 37.533 14.739 0.00 0.00 WT1 +ATOM 18463 H2 TIP3W6323 18.803 36.641 13.845 0.00 0.00 WT1 +ATOM 18464 OH2 TIP3W6324 61.450 60.542 33.780 0.00 0.00 WT1 +ATOM 18465 H1 TIP3W6324 61.262 61.331 34.288 0.00 0.00 WT1 +ATOM 18466 H2 TIP3W6324 61.941 60.857 33.021 0.00 0.00 WT1 +ATOM 18467 OH2 TIP3W6325 1.827 43.934 56.357 0.00 0.00 WT1 +ATOM 18468 H1 TIP3W6325 1.844 43.694 55.431 0.00 0.00 WT1 +ATOM 18469 H2 TIP3W6325 1.326 43.235 56.777 0.00 0.00 WT1 +ATOM 18470 OH2 TIP3W6326 50.927 6.583 44.993 0.00 0.00 WT1 +ATOM 18471 H1 TIP3W6326 51.032 5.659 44.765 0.00 0.00 WT1 +ATOM 18472 H2 TIP3W6326 51.013 6.606 45.946 0.00 0.00 WT1 +ATOM 18473 OH2 TIP3W6327 45.026 61.709 20.773 0.00 0.00 WT1 +ATOM 18474 H1 TIP3W6327 44.149 61.466 20.475 0.00 0.00 WT1 +ATOM 18475 H2 TIP3W6327 45.617 61.191 20.225 0.00 0.00 WT1 +ATOM 18476 OH2 TIP3W6328 31.787 44.346 1.020 0.00 0.00 WT1 +ATOM 18477 H1 TIP3W6328 31.695 45.270 0.789 0.00 0.00 WT1 +ATOM 18478 H2 TIP3W6328 30.904 43.987 0.929 0.00 0.00 WT1 +ATOM 18479 OH2 TIP3W6329 3.132 20.582 69.741 0.00 0.00 WT1 +ATOM 18480 H1 TIP3W6329 3.046 19.649 69.939 0.00 0.00 WT1 +ATOM 18481 H2 TIP3W6329 2.293 20.961 70.003 0.00 0.00 WT1 +ATOM 18482 OH2 TIP3W6330 15.693 26.226 49.730 0.00 0.00 WT1 +ATOM 18483 H1 TIP3W6330 15.546 25.291 49.589 0.00 0.00 WT1 +ATOM 18484 H2 TIP3W6330 16.629 26.296 49.918 0.00 0.00 WT1 +ATOM 18485 OH2 TIP3W6331 38.143 43.813 2.497 0.00 0.00 WT1 +ATOM 18486 H1 TIP3W6331 37.187 43.844 2.456 0.00 0.00 WT1 +ATOM 18487 H2 TIP3W6331 38.375 44.440 3.182 0.00 0.00 WT1 +ATOM 18488 OH2 TIP3W6332 48.863 5.917 33.978 0.00 0.00 WT1 +ATOM 18489 H1 TIP3W6332 47.910 5.971 34.039 0.00 0.00 WT1 +ATOM 18490 H2 TIP3W6332 49.032 5.036 33.642 0.00 0.00 WT1 +ATOM 18491 OH2 TIP3W6333 43.224 9.641 13.638 0.00 0.00 WT1 +ATOM 18492 H1 TIP3W6333 43.806 10.264 14.073 0.00 0.00 WT1 +ATOM 18493 H2 TIP3W6333 42.458 10.159 13.393 0.00 0.00 WT1 +ATOM 18494 OH2 TIP3W6334 51.412 43.761 28.933 0.00 0.00 WT1 +ATOM 18495 H1 TIP3W6334 51.995 44.277 29.491 0.00 0.00 WT1 +ATOM 18496 H2 TIP3W6334 51.851 42.915 28.845 0.00 0.00 WT1 +ATOM 18497 OH2 TIP3W6336 59.333 59.015 28.287 0.00 0.00 WT1 +ATOM 18498 H1 TIP3W6336 59.700 58.548 27.537 0.00 0.00 WT1 +ATOM 18499 H2 TIP3W6336 60.094 59.388 28.733 0.00 0.00 WT1 +ATOM 18500 OH2 TIP3W6338 32.274 70.183 19.737 0.00 0.00 WT1 +ATOM 18501 H1 TIP3W6338 31.862 71.026 19.547 0.00 0.00 WT1 +ATOM 18502 H2 TIP3W6338 32.197 69.689 18.921 0.00 0.00 WT1 +ATOM 18503 OH2 TIP3W6340 36.085 10.756 28.142 0.00 0.00 WT1 +ATOM 18504 H1 TIP3W6340 35.704 11.574 28.462 0.00 0.00 WT1 +ATOM 18505 H2 TIP3W6340 35.456 10.082 28.398 0.00 0.00 WT1 +ATOM 18506 OH2 TIP3W6341 1.688 30.578 17.759 0.00 0.00 WT1 +ATOM 18507 H1 TIP3W6341 1.583 31.486 17.476 0.00 0.00 WT1 +ATOM 18508 H2 TIP3W6341 2.626 30.487 17.930 0.00 0.00 WT1 +ATOM 18509 OH2 TIP3W6342 36.433 11.115 2.210 0.00 0.00 WT1 +ATOM 18510 H1 TIP3W6342 36.156 11.525 3.029 0.00 0.00 WT1 +ATOM 18511 H2 TIP3W6342 36.422 11.826 1.569 0.00 0.00 WT1 +ATOM 18512 OH2 TIP3W6343 43.736 16.840 54.815 0.00 0.00 WT1 +ATOM 18513 H1 TIP3W6343 43.157 17.569 54.592 0.00 0.00 WT1 +ATOM 18514 H2 TIP3W6343 44.322 16.760 54.062 0.00 0.00 WT1 +ATOM 18515 OH2 TIP3W6344 40.258 65.472 30.683 0.00 0.00 WT1 +ATOM 18516 H1 TIP3W6344 39.558 66.119 30.766 0.00 0.00 WT1 +ATOM 18517 H2 TIP3W6344 40.619 65.395 31.566 0.00 0.00 WT1 +ATOM 18518 OH2 TIP3W6345 64.452 28.296 59.099 0.00 0.00 WT1 +ATOM 18519 H1 TIP3W6345 64.598 28.980 58.445 0.00 0.00 WT1 +ATOM 18520 H2 TIP3W6345 63.637 28.548 59.533 0.00 0.00 WT1 +ATOM 18521 OH2 TIP3W6346 35.661 40.624 10.311 0.00 0.00 WT1 +ATOM 18522 H1 TIP3W6346 35.833 41.438 10.783 0.00 0.00 WT1 +ATOM 18523 H2 TIP3W6346 36.341 40.022 10.613 0.00 0.00 WT1 +ATOM 18524 OH2 TIP3W6347 5.161 31.869 12.883 0.00 0.00 WT1 +ATOM 18525 H1 TIP3W6347 4.213 31.835 12.755 0.00 0.00 WT1 +ATOM 18526 H2 TIP3W6347 5.272 31.943 13.831 0.00 0.00 WT1 +ATOM 18527 OH2 TIP3W6348 56.493 1.735 69.812 0.00 0.00 WT1 +ATOM 18528 H1 TIP3W6348 56.696 2.529 69.317 0.00 0.00 WT1 +ATOM 18529 H2 TIP3W6348 57.310 1.517 70.261 0.00 0.00 WT1 +ATOM 18530 OH2 TIP3W6349 56.904 20.907 37.236 0.00 0.00 WT1 +ATOM 18531 H1 TIP3W6349 56.561 21.445 36.523 0.00 0.00 WT1 +ATOM 18532 H2 TIP3W6349 57.138 21.534 37.920 0.00 0.00 WT1 +ATOM 18533 OH2 TIP3W6351 40.350 20.544 67.614 0.00 0.00 WT1 +ATOM 18534 H1 TIP3W6351 40.869 21.163 68.127 0.00 0.00 WT1 +ATOM 18535 H2 TIP3W6351 40.135 19.843 68.229 0.00 0.00 WT1 +ATOM 18536 OH2 TIP3W6353 23.641 54.835 63.075 0.00 0.00 WT1 +ATOM 18537 H1 TIP3W6353 23.768 54.849 62.126 0.00 0.00 WT1 +ATOM 18538 H2 TIP3W6353 22.821 55.309 63.214 0.00 0.00 WT1 +ATOM 18539 OH2 TIP3W6354 54.923 34.493 26.576 0.00 0.00 WT1 +ATOM 18540 H1 TIP3W6354 55.027 35.150 27.265 0.00 0.00 WT1 +ATOM 18541 H2 TIP3W6354 55.767 34.482 26.126 0.00 0.00 WT1 +ATOM 18542 OH2 TIP3W6356 20.501 65.141 56.397 0.00 0.00 WT1 +ATOM 18543 H1 TIP3W6356 20.527 64.340 55.874 0.00 0.00 WT1 +ATOM 18544 H2 TIP3W6356 21.212 65.679 56.048 0.00 0.00 WT1 +ATOM 18545 OH2 TIP3W6357 15.197 27.584 14.318 0.00 0.00 WT1 +ATOM 18546 H1 TIP3W6357 15.024 28.455 14.675 0.00 0.00 WT1 +ATOM 18547 H2 TIP3W6357 14.907 26.982 15.003 0.00 0.00 WT1 +ATOM 18548 OH2 TIP3W6358 37.799 63.968 62.043 0.00 0.00 WT1 +ATOM 18549 H1 TIP3W6358 37.674 64.536 61.283 0.00 0.00 WT1 +ATOM 18550 H2 TIP3W6358 38.324 64.490 62.649 0.00 0.00 WT1 +ATOM 18551 OH2 TIP3W6359 3.707 61.966 10.503 0.00 0.00 WT1 +ATOM 18552 H1 TIP3W6359 2.939 62.535 10.547 0.00 0.00 WT1 +ATOM 18553 H2 TIP3W6359 4.449 62.553 10.652 0.00 0.00 WT1 +ATOM 18554 OH2 TIP3W6360 5.500 45.364 10.312 0.00 0.00 WT1 +ATOM 18555 H1 TIP3W6360 5.654 45.046 9.423 0.00 0.00 WT1 +ATOM 18556 H2 TIP3W6360 6.352 45.294 10.742 0.00 0.00 WT1 +ATOM 18557 OH2 TIP3W6361 39.642 61.435 23.526 0.00 0.00 WT1 +ATOM 18558 H1 TIP3W6361 40.141 62.147 23.926 0.00 0.00 WT1 +ATOM 18559 H2 TIP3W6361 40.227 60.678 23.569 0.00 0.00 WT1 +ATOM 18560 OH2 TIP3W6362 12.008 50.857 17.209 0.00 0.00 WT1 +ATOM 18561 H1 TIP3W6362 12.159 51.745 17.532 0.00 0.00 WT1 +ATOM 18562 H2 TIP3W6362 11.060 50.736 17.275 0.00 0.00 WT1 +ATOM 18563 OH2 TIP3W6363 57.060 26.291 43.057 0.00 0.00 WT1 +ATOM 18564 H1 TIP3W6363 56.437 26.898 43.457 0.00 0.00 WT1 +ATOM 18565 H2 TIP3W6363 57.490 25.865 43.798 0.00 0.00 WT1 +ATOM 18566 OH2 TIP3W6364 18.043 46.312 31.400 0.00 0.00 WT1 +ATOM 18567 H1 TIP3W6364 18.762 45.845 30.975 0.00 0.00 WT1 +ATOM 18568 H2 TIP3W6364 17.889 47.075 30.843 0.00 0.00 WT1 +ATOM 18569 OH2 TIP3W6365 46.614 21.504 67.411 0.00 0.00 WT1 +ATOM 18570 H1 TIP3W6365 45.701 21.302 67.205 0.00 0.00 WT1 +ATOM 18571 H2 TIP3W6365 46.667 22.459 67.357 0.00 0.00 WT1 +ATOM 18572 OH2 TIP3W6366 38.791 0.708 6.138 0.00 0.00 WT1 +ATOM 18573 H1 TIP3W6366 38.455 1.007 5.294 0.00 0.00 WT1 +ATOM 18574 H2 TIP3W6366 39.727 0.572 5.990 0.00 0.00 WT1 +ATOM 18575 OH2 TIP3W6367 34.781 54.730 34.860 0.00 0.00 WT1 +ATOM 18576 H1 TIP3W6367 33.948 55.197 34.923 0.00 0.00 WT1 +ATOM 18577 H2 TIP3W6367 35.228 54.924 35.683 0.00 0.00 WT1 +ATOM 18578 OH2 TIP3W6368 6.701 41.026 66.847 0.00 0.00 WT1 +ATOM 18579 H1 TIP3W6368 6.317 41.700 66.287 0.00 0.00 WT1 +ATOM 18580 H2 TIP3W6368 6.711 40.239 66.303 0.00 0.00 WT1 +ATOM 18581 OH2 TIP3W6369 49.018 40.980 23.871 0.00 0.00 WT1 +ATOM 18582 H1 TIP3W6369 48.216 41.163 24.360 0.00 0.00 WT1 +ATOM 18583 H2 TIP3W6369 48.760 40.322 23.225 0.00 0.00 WT1 +ATOM 18584 OH2 TIP3W6370 54.178 56.993 38.218 0.00 0.00 WT1 +ATOM 18585 H1 TIP3W6370 53.505 56.783 37.572 0.00 0.00 WT1 +ATOM 18586 H2 TIP3W6370 53.734 57.552 38.855 0.00 0.00 WT1 +ATOM 18587 OH2 TIP3W6371 50.100 28.688 54.146 0.00 0.00 WT1 +ATOM 18588 H1 TIP3W6371 51.040 28.629 53.978 0.00 0.00 WT1 +ATOM 18589 H2 TIP3W6371 50.026 28.682 55.101 0.00 0.00 WT1 +ATOM 18590 OH2 TIP3W6372 28.511 29.914 12.378 0.00 0.00 WT1 +ATOM 18591 H1 TIP3W6372 28.642 29.320 11.640 0.00 0.00 WT1 +ATOM 18592 H2 TIP3W6372 28.006 29.404 13.011 0.00 0.00 WT1 +ATOM 18593 OH2 TIP3W6374 32.204 41.460 26.046 0.00 0.00 WT1 +ATOM 18594 H1 TIP3W6374 32.965 41.634 26.600 0.00 0.00 WT1 +ATOM 18595 H2 TIP3W6374 32.414 40.638 25.602 0.00 0.00 WT1 +ATOM 18596 OH2 TIP3W6378 13.634 24.721 11.777 0.00 0.00 WT1 +ATOM 18597 H1 TIP3W6378 14.585 24.639 11.712 0.00 0.00 WT1 +ATOM 18598 H2 TIP3W6378 13.342 24.857 10.876 0.00 0.00 WT1 +ATOM 18599 OH2 TIP3W6379 44.387 6.698 28.619 0.00 0.00 WT1 +ATOM 18600 H1 TIP3W6379 45.172 6.629 28.076 0.00 0.00 WT1 +ATOM 18601 H2 TIP3W6379 43.675 6.403 28.051 0.00 0.00 WT1 +ATOM 18602 OH2 TIP3W6381 2.048 56.735 14.345 0.00 0.00 WT1 +ATOM 18603 H1 TIP3W6381 1.136 56.546 14.565 0.00 0.00 WT1 +ATOM 18604 H2 TIP3W6381 2.030 57.622 13.987 0.00 0.00 WT1 +ATOM 18605 OH2 TIP3W6382 6.142 5.704 26.856 0.00 0.00 WT1 +ATOM 18606 H1 TIP3W6382 6.597 5.646 26.016 0.00 0.00 WT1 +ATOM 18607 H2 TIP3W6382 5.584 6.477 26.774 0.00 0.00 WT1 +ATOM 18608 OH2 TIP3W6383 12.576 19.691 22.285 0.00 0.00 WT1 +ATOM 18609 H1 TIP3W6383 12.654 20.398 21.643 0.00 0.00 WT1 +ATOM 18610 H2 TIP3W6383 12.017 20.052 22.972 0.00 0.00 WT1 +ATOM 18611 OH2 TIP3W6385 36.625 5.591 52.956 0.00 0.00 WT1 +ATOM 18612 H1 TIP3W6385 36.446 6.425 53.391 0.00 0.00 WT1 +ATOM 18613 H2 TIP3W6385 36.297 4.928 53.565 0.00 0.00 WT1 +ATOM 18614 OH2 TIP3W6386 63.535 19.157 4.317 0.00 0.00 WT1 +ATOM 18615 H1 TIP3W6386 63.072 18.508 4.848 0.00 0.00 WT1 +ATOM 18616 H2 TIP3W6386 63.162 19.061 3.441 0.00 0.00 WT1 +ATOM 18617 OH2 TIP3W6387 49.533 48.844 65.107 0.00 0.00 WT1 +ATOM 18618 H1 TIP3W6387 48.677 49.238 64.935 0.00 0.00 WT1 +ATOM 18619 H2 TIP3W6387 49.609 48.144 64.459 0.00 0.00 WT1 +ATOM 18620 OH2 TIP3W6388 61.467 16.915 27.023 0.00 0.00 WT1 +ATOM 18621 H1 TIP3W6388 61.876 16.060 27.157 0.00 0.00 WT1 +ATOM 18622 H2 TIP3W6388 60.527 16.733 27.020 0.00 0.00 WT1 +ATOM 18623 OH2 TIP3W6390 20.085 14.947 13.709 0.00 0.00 WT1 +ATOM 18624 H1 TIP3W6390 20.662 15.318 13.041 0.00 0.00 WT1 +ATOM 18625 H2 TIP3W6390 19.265 14.773 13.247 0.00 0.00 WT1 +ATOM 18626 OH2 TIP3W6392 34.228 66.793 2.555 0.00 0.00 WT1 +ATOM 18627 H1 TIP3W6392 34.158 66.025 1.989 0.00 0.00 WT1 +ATOM 18628 H2 TIP3W6392 33.377 67.224 2.483 0.00 0.00 WT1 +ATOM 18629 OH2 TIP3W6394 12.298 6.563 48.226 0.00 0.00 WT1 +ATOM 18630 H1 TIP3W6394 11.466 7.011 48.071 0.00 0.00 WT1 +ATOM 18631 H2 TIP3W6394 12.906 6.965 47.606 0.00 0.00 WT1 +ATOM 18632 OH2 TIP3W6397 45.136 10.515 52.377 0.00 0.00 WT1 +ATOM 18633 H1 TIP3W6397 45.146 9.631 52.742 0.00 0.00 WT1 +ATOM 18634 H2 TIP3W6397 44.247 10.626 52.040 0.00 0.00 WT1 +ATOM 18635 OH2 TIP3W6399 68.908 55.460 28.372 0.00 0.00 WT1 +ATOM 18636 H1 TIP3W6399 69.303 55.095 27.581 0.00 0.00 WT1 +ATOM 18637 H2 TIP3W6399 68.961 54.752 29.015 0.00 0.00 WT1 +ATOM 18638 OH2 TIP3W6400 21.995 19.928 33.744 0.00 0.00 WT1 +ATOM 18639 H1 TIP3W6400 21.061 20.045 33.914 0.00 0.00 WT1 +ATOM 18640 H2 TIP3W6400 22.429 20.411 34.448 0.00 0.00 WT1 +ATOM 18641 OH2 TIP3W6401 58.269 65.949 40.063 0.00 0.00 WT1 +ATOM 18642 H1 TIP3W6401 58.885 65.998 39.333 0.00 0.00 WT1 +ATOM 18643 H2 TIP3W6401 57.783 65.138 39.913 0.00 0.00 WT1 +ATOM 18644 OH2 TIP3W6402 45.842 47.902 22.382 0.00 0.00 WT1 +ATOM 18645 H1 TIP3W6402 46.052 47.041 22.745 0.00 0.00 WT1 +ATOM 18646 H2 TIP3W6402 46.620 48.431 22.554 0.00 0.00 WT1 +ATOM 18647 OH2 TIP3W6403 63.895 12.217 40.548 0.00 0.00 WT1 +ATOM 18648 H1 TIP3W6403 63.820 11.802 41.407 0.00 0.00 WT1 +ATOM 18649 H2 TIP3W6403 64.621 11.761 40.123 0.00 0.00 WT1 +ATOM 18650 OH2 TIP3W6404 62.017 18.902 58.368 0.00 0.00 WT1 +ATOM 18651 H1 TIP3W6404 61.172 19.225 58.679 0.00 0.00 WT1 +ATOM 18652 H2 TIP3W6404 62.458 19.678 58.022 0.00 0.00 WT1 +ATOM 18653 OH2 TIP3W6405 14.718 63.424 19.717 0.00 0.00 WT1 +ATOM 18654 H1 TIP3W6405 15.248 62.756 19.282 0.00 0.00 WT1 +ATOM 18655 H2 TIP3W6405 14.414 63.002 20.521 0.00 0.00 WT1 +ATOM 18656 OH2 TIP3W6406 57.366 9.753 25.783 0.00 0.00 WT1 +ATOM 18657 H1 TIP3W6406 57.743 10.333 25.121 0.00 0.00 WT1 +ATOM 18658 H2 TIP3W6406 58.027 9.718 26.475 0.00 0.00 WT1 +ATOM 18659 OH2 TIP3W6407 20.220 23.865 35.238 0.00 0.00 WT1 +ATOM 18660 H1 TIP3W6407 20.951 23.693 35.833 0.00 0.00 WT1 +ATOM 18661 H2 TIP3W6407 20.490 23.475 34.407 0.00 0.00 WT1 +ATOM 18662 OH2 TIP3W6408 33.938 36.909 51.846 0.00 0.00 WT1 +ATOM 18663 H1 TIP3W6408 34.468 37.698 51.728 0.00 0.00 WT1 +ATOM 18664 H2 TIP3W6408 33.044 37.234 51.948 0.00 0.00 WT1 +ATOM 18665 OH2 TIP3W6409 31.490 37.264 2.717 0.00 0.00 WT1 +ATOM 18666 H1 TIP3W6409 30.944 37.918 2.279 0.00 0.00 WT1 +ATOM 18667 H2 TIP3W6409 30.893 36.816 3.316 0.00 0.00 WT1 +ATOM 18668 OH2 TIP3W6410 22.611 68.496 19.935 0.00 0.00 WT1 +ATOM 18669 H1 TIP3W6410 23.419 68.272 20.397 0.00 0.00 WT1 +ATOM 18670 H2 TIP3W6410 22.476 67.774 19.322 0.00 0.00 WT1 +ATOM 18671 OH2 TIP3W6411 59.624 65.735 68.567 0.00 0.00 WT1 +ATOM 18672 H1 TIP3W6411 60.261 66.252 69.060 0.00 0.00 WT1 +ATOM 18673 H2 TIP3W6411 59.692 64.855 68.937 0.00 0.00 WT1 +ATOM 18674 OH2 TIP3W6412 49.811 8.200 33.055 0.00 0.00 WT1 +ATOM 18675 H1 TIP3W6412 49.500 7.344 33.350 0.00 0.00 WT1 +ATOM 18676 H2 TIP3W6412 50.002 8.078 32.125 0.00 0.00 WT1 +ATOM 18677 OH2 TIP3W6413 44.925 7.088 70.102 0.00 0.00 WT1 +ATOM 18678 H1 TIP3W6413 44.011 6.945 69.857 0.00 0.00 WT1 +ATOM 18679 H2 TIP3W6413 45.214 7.808 69.542 0.00 0.00 WT1 +ATOM 18680 OH2 TIP3W6415 58.651 42.057 28.046 0.00 0.00 WT1 +ATOM 18681 H1 TIP3W6415 59.468 42.524 28.219 0.00 0.00 WT1 +ATOM 18682 H2 TIP3W6415 58.921 41.153 27.880 0.00 0.00 WT1 +ATOM 18683 OH2 TIP3W6416 14.681 20.993 12.741 0.00 0.00 WT1 +ATOM 18684 H1 TIP3W6416 13.800 21.113 12.386 0.00 0.00 WT1 +ATOM 18685 H2 TIP3W6416 14.600 21.224 13.666 0.00 0.00 WT1 +ATOM 18686 OH2 TIP3W6417 31.710 60.481 48.474 0.00 0.00 WT1 +ATOM 18687 H1 TIP3W6417 32.241 60.802 47.745 0.00 0.00 WT1 +ATOM 18688 H2 TIP3W6417 32.272 60.577 49.242 0.00 0.00 WT1 +ATOM 18689 OH2 TIP3W6418 60.377 36.604 62.880 0.00 0.00 WT1 +ATOM 18690 H1 TIP3W6418 59.618 36.541 63.460 0.00 0.00 WT1 +ATOM 18691 H2 TIP3W6418 60.043 36.354 62.019 0.00 0.00 WT1 +ATOM 18692 OH2 TIP3W6419 65.004 62.678 24.317 0.00 0.00 WT1 +ATOM 18693 H1 TIP3W6419 64.097 62.889 24.540 0.00 0.00 WT1 +ATOM 18694 H2 TIP3W6419 65.440 63.528 24.255 0.00 0.00 WT1 +ATOM 18695 OH2 TIP3W6420 52.415 63.438 64.446 0.00 0.00 WT1 +ATOM 18696 H1 TIP3W6420 53.301 63.247 64.754 0.00 0.00 WT1 +ATOM 18697 H2 TIP3W6420 52.280 62.835 63.715 0.00 0.00 WT1 +ATOM 18698 OH2 TIP3W6421 33.732 30.349 9.140 0.00 0.00 WT1 +ATOM 18699 H1 TIP3W6421 32.877 30.445 9.558 0.00 0.00 WT1 +ATOM 18700 H2 TIP3W6421 33.718 30.976 8.417 0.00 0.00 WT1 +ATOM 18701 OH2 TIP3W6422 17.666 60.035 62.545 0.00 0.00 WT1 +ATOM 18702 H1 TIP3W6422 18.169 60.464 63.237 0.00 0.00 WT1 +ATOM 18703 H2 TIP3W6422 17.137 59.382 63.003 0.00 0.00 WT1 +ATOM 18704 OH2 TIP3W6423 16.924 20.899 36.288 0.00 0.00 WT1 +ATOM 18705 H1 TIP3W6423 16.048 21.212 36.063 0.00 0.00 WT1 +ATOM 18706 H2 TIP3W6423 17.398 21.687 36.555 0.00 0.00 WT1 +ATOM 18707 OH2 TIP3W6425 45.811 6.511 6.356 0.00 0.00 WT1 +ATOM 18708 H1 TIP3W6425 46.469 6.718 5.692 0.00 0.00 WT1 +ATOM 18709 H2 TIP3W6425 45.797 5.554 6.390 0.00 0.00 WT1 +ATOM 18710 OH2 TIP3W6426 19.600 59.024 66.374 0.00 0.00 WT1 +ATOM 18711 H1 TIP3W6426 19.493 58.257 66.937 0.00 0.00 WT1 +ATOM 18712 H2 TIP3W6426 20.469 59.361 66.592 0.00 0.00 WT1 +ATOM 18713 OH2 TIP3W6427 19.267 18.443 26.457 0.00 0.00 WT1 +ATOM 18714 H1 TIP3W6427 19.554 19.164 25.896 0.00 0.00 WT1 +ATOM 18715 H2 TIP3W6427 18.991 18.867 27.269 0.00 0.00 WT1 +ATOM 18716 OH2 TIP3W6428 41.330 47.223 50.637 0.00 0.00 WT1 +ATOM 18717 H1 TIP3W6428 42.140 47.105 51.133 0.00 0.00 WT1 +ATOM 18718 H2 TIP3W6428 40.919 47.995 51.028 0.00 0.00 WT1 +ATOM 18719 OH2 TIP3W6429 66.114 44.541 12.736 0.00 0.00 WT1 +ATOM 18720 H1 TIP3W6429 65.496 44.805 13.418 0.00 0.00 WT1 +ATOM 18721 H2 TIP3W6429 66.409 43.671 13.004 0.00 0.00 WT1 +ATOM 18722 OH2 TIP3W6430 54.653 54.105 38.186 0.00 0.00 WT1 +ATOM 18723 H1 TIP3W6430 54.790 55.047 38.289 0.00 0.00 WT1 +ATOM 18724 H2 TIP3W6430 55.536 53.740 38.122 0.00 0.00 WT1 +ATOM 18725 OH2 TIP3W6431 18.697 34.429 32.609 0.00 0.00 WT1 +ATOM 18726 H1 TIP3W6431 19.014 35.322 32.476 0.00 0.00 WT1 +ATOM 18727 H2 TIP3W6431 18.191 34.234 31.819 0.00 0.00 WT1 +ATOM 18728 OH2 TIP3W6432 57.387 25.965 18.126 0.00 0.00 WT1 +ATOM 18729 H1 TIP3W6432 57.000 26.530 18.795 0.00 0.00 WT1 +ATOM 18730 H2 TIP3W6432 57.084 25.085 18.351 0.00 0.00 WT1 +ATOM 18731 OH2 TIP3W6433 51.029 42.742 44.940 0.00 0.00 WT1 +ATOM 18732 H1 TIP3W6433 51.357 41.843 44.961 0.00 0.00 WT1 +ATOM 18733 H2 TIP3W6433 50.632 42.873 45.801 0.00 0.00 WT1 +ATOM 18734 OH2 TIP3W6434 11.614 61.331 53.318 0.00 0.00 WT1 +ATOM 18735 H1 TIP3W6434 11.229 60.871 54.063 0.00 0.00 WT1 +ATOM 18736 H2 TIP3W6434 11.212 62.200 53.339 0.00 0.00 WT1 +ATOM 18737 OH2 TIP3W6435 7.919 34.147 8.680 0.00 0.00 WT1 +ATOM 18738 H1 TIP3W6435 8.036 33.225 8.912 0.00 0.00 WT1 +ATOM 18739 H2 TIP3W6435 7.477 34.530 9.437 0.00 0.00 WT1 +ATOM 18740 OH2 TIP3W6436 8.623 29.571 22.744 0.00 0.00 WT1 +ATOM 18741 H1 TIP3W6436 8.928 28.943 23.399 0.00 0.00 WT1 +ATOM 18742 H2 TIP3W6436 7.845 29.163 22.365 0.00 0.00 WT1 +ATOM 18743 OH2 TIP3W6437 11.981 13.438 24.922 0.00 0.00 WT1 +ATOM 18744 H1 TIP3W6437 12.021 13.197 23.997 0.00 0.00 WT1 +ATOM 18745 H2 TIP3W6437 12.692 12.945 25.331 0.00 0.00 WT1 +ATOM 18746 OH2 TIP3W6438 51.892 55.312 62.686 0.00 0.00 WT1 +ATOM 18747 H1 TIP3W6438 52.343 55.326 63.530 0.00 0.00 WT1 +ATOM 18748 H2 TIP3W6438 51.079 54.836 62.856 0.00 0.00 WT1 +ATOM 18749 OH2 TIP3W6441 27.564 47.542 69.941 0.00 0.00 WT1 +ATOM 18750 H1 TIP3W6441 28.003 47.394 69.104 0.00 0.00 WT1 +ATOM 18751 H2 TIP3W6441 27.369 48.479 69.948 0.00 0.00 WT1 +ATOM 18752 OH2 TIP3W6442 40.931 10.570 65.275 0.00 0.00 WT1 +ATOM 18753 H1 TIP3W6442 40.801 9.632 65.418 0.00 0.00 WT1 +ATOM 18754 H2 TIP3W6442 40.789 10.690 64.336 0.00 0.00 WT1 +ATOM 18755 OH2 TIP3W6443 19.609 49.338 46.006 0.00 0.00 WT1 +ATOM 18756 H1 TIP3W6443 20.454 48.935 46.205 0.00 0.00 WT1 +ATOM 18757 H2 TIP3W6443 19.807 50.268 45.895 0.00 0.00 WT1 +ATOM 18758 OH2 TIP3W6444 63.464 67.335 52.094 0.00 0.00 WT1 +ATOM 18759 H1 TIP3W6444 63.213 67.905 51.367 0.00 0.00 WT1 +ATOM 18760 H2 TIP3W6444 64.140 67.826 52.562 0.00 0.00 WT1 +ATOM 18761 OH2 TIP3W6446 51.726 58.410 58.601 0.00 0.00 WT1 +ATOM 18762 H1 TIP3W6446 51.532 57.777 59.293 0.00 0.00 WT1 +ATOM 18763 H2 TIP3W6446 51.567 57.933 57.787 0.00 0.00 WT1 +ATOM 18764 OH2 TIP3W6447 37.831 66.916 67.554 0.00 0.00 WT1 +ATOM 18765 H1 TIP3W6447 37.661 66.883 68.496 0.00 0.00 WT1 +ATOM 18766 H2 TIP3W6447 38.473 67.618 67.451 0.00 0.00 WT1 +ATOM 18767 OH2 TIP3W6448 38.316 68.872 21.358 0.00 0.00 WT1 +ATOM 18768 H1 TIP3W6448 37.474 68.574 21.703 0.00 0.00 WT1 +ATOM 18769 H2 TIP3W6448 38.213 68.833 20.407 0.00 0.00 WT1 +ATOM 18770 OH2 TIP3W6449 20.690 40.342 22.540 0.00 0.00 WT1 +ATOM 18771 H1 TIP3W6449 20.235 40.344 23.383 0.00 0.00 WT1 +ATOM 18772 H2 TIP3W6449 21.618 40.306 22.769 0.00 0.00 WT1 +ATOM 18773 OH2 TIP3W6450 53.960 51.214 52.413 0.00 0.00 WT1 +ATOM 18774 H1 TIP3W6450 54.210 50.555 51.765 0.00 0.00 WT1 +ATOM 18775 H2 TIP3W6450 54.010 50.756 53.252 0.00 0.00 WT1 +ATOM 18776 OH2 TIP3W6451 7.070 24.783 51.566 0.00 0.00 WT1 +ATOM 18777 H1 TIP3W6451 6.303 24.248 51.362 0.00 0.00 WT1 +ATOM 18778 H2 TIP3W6451 7.011 24.937 52.509 0.00 0.00 WT1 +ATOM 18779 OH2 TIP3W6452 56.336 50.394 28.378 0.00 0.00 WT1 +ATOM 18780 H1 TIP3W6452 55.387 50.512 28.406 0.00 0.00 WT1 +ATOM 18781 H2 TIP3W6452 56.690 51.202 28.748 0.00 0.00 WT1 +ATOM 18782 OH2 TIP3W6453 22.994 8.347 28.549 0.00 0.00 WT1 +ATOM 18783 H1 TIP3W6453 23.645 8.828 29.059 0.00 0.00 WT1 +ATOM 18784 H2 TIP3W6453 22.500 7.848 29.199 0.00 0.00 WT1 +ATOM 18785 OH2 TIP3W6454 7.733 8.121 51.368 0.00 0.00 WT1 +ATOM 18786 H1 TIP3W6454 7.524 7.708 52.206 0.00 0.00 WT1 +ATOM 18787 H2 TIP3W6454 7.016 8.737 51.218 0.00 0.00 WT1 +ATOM 18788 OH2 TIP3W6455 66.436 16.184 15.571 0.00 0.00 WT1 +ATOM 18789 H1 TIP3W6455 66.873 16.276 14.724 0.00 0.00 WT1 +ATOM 18790 H2 TIP3W6455 66.452 17.065 15.946 0.00 0.00 WT1 +ATOM 18791 OH2 TIP3W6457 13.821 8.874 19.744 0.00 0.00 WT1 +ATOM 18792 H1 TIP3W6457 13.840 8.460 18.881 0.00 0.00 WT1 +ATOM 18793 H2 TIP3W6457 13.016 9.392 19.744 0.00 0.00 WT1 +ATOM 18794 OH2 TIP3W6460 38.507 24.023 12.748 0.00 0.00 WT1 +ATOM 18795 H1 TIP3W6460 39.087 24.482 13.356 0.00 0.00 WT1 +ATOM 18796 H2 TIP3W6460 39.097 23.504 12.200 0.00 0.00 WT1 +ATOM 18797 OH2 TIP3W6461 53.894 31.209 6.530 0.00 0.00 WT1 +ATOM 18798 H1 TIP3W6461 52.991 31.526 6.523 0.00 0.00 WT1 +ATOM 18799 H2 TIP3W6461 53.962 30.695 7.334 0.00 0.00 WT1 +ATOM 18800 OH2 TIP3W6462 60.008 47.287 6.463 0.00 0.00 WT1 +ATOM 18801 H1 TIP3W6462 59.561 47.769 7.159 0.00 0.00 WT1 +ATOM 18802 H2 TIP3W6462 59.353 46.666 6.143 0.00 0.00 WT1 +ATOM 18803 OH2 TIP3W6463 2.230 27.299 40.389 0.00 0.00 WT1 +ATOM 18804 H1 TIP3W6463 2.289 27.248 39.435 0.00 0.00 WT1 +ATOM 18805 H2 TIP3W6463 1.335 27.593 40.559 0.00 0.00 WT1 +ATOM 18806 OH2 TIP3W6465 55.840 41.324 23.654 0.00 0.00 WT1 +ATOM 18807 H1 TIP3W6465 55.578 42.092 23.147 0.00 0.00 WT1 +ATOM 18808 H2 TIP3W6465 55.125 40.699 23.532 0.00 0.00 WT1 +ATOM 18809 OH2 TIP3W6466 67.648 64.694 21.810 0.00 0.00 WT1 +ATOM 18810 H1 TIP3W6466 68.363 65.303 21.625 0.00 0.00 WT1 +ATOM 18811 H2 TIP3W6466 67.664 64.587 22.761 0.00 0.00 WT1 +ATOM 18812 OH2 TIP3W6467 21.357 19.039 56.253 0.00 0.00 WT1 +ATOM 18813 H1 TIP3W6467 22.301 18.982 56.398 0.00 0.00 WT1 +ATOM 18814 H2 TIP3W6467 21.269 19.517 55.428 0.00 0.00 WT1 +ATOM 18815 OH2 TIP3W6468 8.298 34.142 5.926 0.00 0.00 WT1 +ATOM 18816 H1 TIP3W6468 7.679 34.157 6.655 0.00 0.00 WT1 +ATOM 18817 H2 TIP3W6468 9.160 34.125 6.343 0.00 0.00 WT1 +ATOM 18818 OH2 TIP3W6469 26.672 56.202 24.257 0.00 0.00 WT1 +ATOM 18819 H1 TIP3W6469 26.499 55.432 24.799 0.00 0.00 WT1 +ATOM 18820 H2 TIP3W6469 26.976 55.845 23.422 0.00 0.00 WT1 +ATOM 18821 OH2 TIP3W6470 23.785 49.942 23.320 0.00 0.00 WT1 +ATOM 18822 H1 TIP3W6470 23.448 49.064 23.142 0.00 0.00 WT1 +ATOM 18823 H2 TIP3W6470 23.386 50.494 22.648 0.00 0.00 WT1 +ATOM 18824 OH2 TIP3W6471 11.278 69.571 44.686 0.00 0.00 WT1 +ATOM 18825 H1 TIP3W6471 12.212 69.780 44.693 0.00 0.00 WT1 +ATOM 18826 H2 TIP3W6471 11.050 69.524 43.757 0.00 0.00 WT1 +ATOM 18827 OH2 TIP3W6472 62.040 23.675 20.514 0.00 0.00 WT1 +ATOM 18828 H1 TIP3W6472 61.692 23.415 21.367 0.00 0.00 WT1 +ATOM 18829 H2 TIP3W6472 61.362 24.236 20.138 0.00 0.00 WT1 +ATOM 18830 OH2 TIP3W6474 1.789 52.702 45.737 0.00 0.00 WT1 +ATOM 18831 H1 TIP3W6474 0.839 52.677 45.626 0.00 0.00 WT1 +ATOM 18832 H2 TIP3W6474 2.049 51.782 45.792 0.00 0.00 WT1 +ATOM 18833 OH2 TIP3W6475 27.628 56.226 15.848 0.00 0.00 WT1 +ATOM 18834 H1 TIP3W6475 26.799 56.168 16.324 0.00 0.00 WT1 +ATOM 18835 H2 TIP3W6475 27.379 56.170 14.925 0.00 0.00 WT1 +ATOM 18836 OH2 TIP3W6478 48.466 60.319 2.769 0.00 0.00 WT1 +ATOM 18837 H1 TIP3W6478 48.200 59.449 3.068 0.00 0.00 WT1 +ATOM 18838 H2 TIP3W6478 47.875 60.920 3.223 0.00 0.00 WT1 +ATOM 18839 OH2 TIP3W6479 67.906 7.893 25.799 0.00 0.00 WT1 +ATOM 18840 H1 TIP3W6479 68.586 7.230 25.923 0.00 0.00 WT1 +ATOM 18841 H2 TIP3W6479 67.295 7.747 26.522 0.00 0.00 WT1 +ATOM 18842 OH2 TIP3W6480 4.985 6.658 9.714 0.00 0.00 WT1 +ATOM 18843 H1 TIP3W6480 5.103 7.548 10.046 0.00 0.00 WT1 +ATOM 18844 H2 TIP3W6480 5.280 6.094 10.430 0.00 0.00 WT1 +ATOM 18845 OH2 TIP3W6481 70.073 59.935 6.214 0.00 0.00 WT1 +ATOM 18846 H1 TIP3W6481 69.954 59.952 7.164 0.00 0.00 WT1 +ATOM 18847 H2 TIP3W6481 70.649 59.187 6.058 0.00 0.00 WT1 +ATOM 18848 OH2 TIP3W6482 57.329 70.001 16.522 0.00 0.00 WT1 +ATOM 18849 H1 TIP3W6482 57.973 70.231 15.851 0.00 0.00 WT1 +ATOM 18850 H2 TIP3W6482 56.494 69.977 16.055 0.00 0.00 WT1 +ATOM 18851 OH2 TIP3W6485 13.642 35.277 7.880 0.00 0.00 WT1 +ATOM 18852 H1 TIP3W6485 14.212 34.528 8.053 0.00 0.00 WT1 +ATOM 18853 H2 TIP3W6485 13.695 35.808 8.675 0.00 0.00 WT1 +ATOM 18854 OH2 TIP3W6486 1.408 37.105 42.532 0.00 0.00 WT1 +ATOM 18855 H1 TIP3W6486 0.825 37.129 41.773 0.00 0.00 WT1 +ATOM 18856 H2 TIP3W6486 0.856 37.371 43.267 0.00 0.00 WT1 +ATOM 18857 OH2 TIP3W6487 24.262 53.270 15.253 0.00 0.00 WT1 +ATOM 18858 H1 TIP3W6487 24.147 52.871 16.115 0.00 0.00 WT1 +ATOM 18859 H2 TIP3W6487 24.243 54.213 15.420 0.00 0.00 WT1 +ATOM 18860 OH2 TIP3W6488 47.203 25.740 26.628 0.00 0.00 WT1 +ATOM 18861 H1 TIP3W6488 46.258 25.606 26.556 0.00 0.00 WT1 +ATOM 18862 H2 TIP3W6488 47.387 26.473 26.041 0.00 0.00 WT1 +ATOM 18863 OH2 TIP3W6489 43.497 4.809 55.575 0.00 0.00 WT1 +ATOM 18864 H1 TIP3W6489 43.621 5.433 56.290 0.00 0.00 WT1 +ATOM 18865 H2 TIP3W6489 44.101 4.093 55.774 0.00 0.00 WT1 +ATOM 18866 OH2 TIP3W6490 39.842 12.020 60.236 0.00 0.00 WT1 +ATOM 18867 H1 TIP3W6490 39.105 11.411 60.289 0.00 0.00 WT1 +ATOM 18868 H2 TIP3W6490 39.485 12.855 60.536 0.00 0.00 WT1 +ATOM 18869 OH2 TIP3W6491 1.801 37.184 14.819 0.00 0.00 WT1 +ATOM 18870 H1 TIP3W6491 2.549 36.638 14.576 0.00 0.00 WT1 +ATOM 18871 H2 TIP3W6491 1.035 36.651 14.603 0.00 0.00 WT1 +ATOM 18872 OH2 TIP3W6492 8.414 35.008 47.470 0.00 0.00 WT1 +ATOM 18873 H1 TIP3W6492 7.731 35.109 46.808 0.00 0.00 WT1 +ATOM 18874 H2 TIP3W6492 9.186 35.424 47.085 0.00 0.00 WT1 +ATOM 18875 OH2 TIP3W6493 31.116 63.281 17.788 0.00 0.00 WT1 +ATOM 18876 H1 TIP3W6493 30.445 63.200 18.467 0.00 0.00 WT1 +ATOM 18877 H2 TIP3W6493 31.941 63.323 18.271 0.00 0.00 WT1 +ATOM 18878 OH2 TIP3W6494 25.665 69.889 47.129 0.00 0.00 WT1 +ATOM 18879 H1 TIP3W6494 26.415 69.839 46.537 0.00 0.00 WT1 +ATOM 18880 H2 TIP3W6494 25.558 70.825 47.301 0.00 0.00 WT1 +ATOM 18881 OH2 TIP3W6495 68.472 29.748 63.779 0.00 0.00 WT1 +ATOM 18882 H1 TIP3W6495 68.914 28.914 63.933 0.00 0.00 WT1 +ATOM 18883 H2 TIP3W6495 69.091 30.409 64.088 0.00 0.00 WT1 +ATOM 18884 OH2 TIP3W6496 6.840 44.434 24.614 0.00 0.00 WT1 +ATOM 18885 H1 TIP3W6496 7.438 45.067 25.011 0.00 0.00 WT1 +ATOM 18886 H2 TIP3W6496 6.521 43.911 25.349 0.00 0.00 WT1 +ATOM 18887 OH2 TIP3W6497 7.301 58.276 21.556 0.00 0.00 WT1 +ATOM 18888 H1 TIP3W6497 6.522 58.454 22.083 0.00 0.00 WT1 +ATOM 18889 H2 TIP3W6497 7.889 57.807 22.149 0.00 0.00 WT1 +ATOM 18890 OH2 TIP3W6498 47.579 66.423 1.832 0.00 0.00 WT1 +ATOM 18891 H1 TIP3W6498 47.873 65.543 2.067 0.00 0.00 WT1 +ATOM 18892 H2 TIP3W6498 47.175 66.319 0.970 0.00 0.00 WT1 +ATOM 18893 OH2 TIP3W6499 28.087 33.927 32.793 0.00 0.00 WT1 +ATOM 18894 H1 TIP3W6499 28.031 34.882 32.772 0.00 0.00 WT1 +ATOM 18895 H2 TIP3W6499 27.192 33.637 32.967 0.00 0.00 WT1 +ATOM 18896 OH2 TIP3W6500 68.700 61.660 54.448 0.00 0.00 WT1 +ATOM 18897 H1 TIP3W6500 67.905 62.192 54.418 0.00 0.00 WT1 +ATOM 18898 H2 TIP3W6500 68.998 61.725 55.356 0.00 0.00 WT1 +ATOM 18899 OH2 TIP3W6501 14.505 40.507 60.277 0.00 0.00 WT1 +ATOM 18900 H1 TIP3W6501 14.454 40.754 61.200 0.00 0.00 WT1 +ATOM 18901 H2 TIP3W6501 14.922 41.257 59.851 0.00 0.00 WT1 +ATOM 18902 OH2 TIP3W6503 57.193 49.204 49.765 0.00 0.00 WT1 +ATOM 18903 H1 TIP3W6503 56.369 48.717 49.760 0.00 0.00 WT1 +ATOM 18904 H2 TIP3W6503 56.958 50.078 49.455 0.00 0.00 WT1 +ATOM 18905 OH2 TIP3W6504 11.000 40.472 27.659 0.00 0.00 WT1 +ATOM 18906 H1 TIP3W6504 11.477 41.179 27.223 0.00 0.00 WT1 +ATOM 18907 H2 TIP3W6504 11.111 40.648 28.593 0.00 0.00 WT1 +ATOM 18908 OH2 TIP3W6506 27.561 28.957 22.262 0.00 0.00 WT1 +ATOM 18909 H1 TIP3W6506 26.644 29.219 22.172 0.00 0.00 WT1 +ATOM 18910 H2 TIP3W6506 27.966 29.667 22.760 0.00 0.00 WT1 +ATOM 18911 OH2 TIP3W6507 40.990 31.479 23.759 0.00 0.00 WT1 +ATOM 18912 H1 TIP3W6507 40.441 31.502 22.975 0.00 0.00 WT1 +ATOM 18913 H2 TIP3W6507 41.777 31.007 23.487 0.00 0.00 WT1 +ATOM 18914 OH2 TIP3W6508 46.049 68.451 2.908 0.00 0.00 WT1 +ATOM 18915 H1 TIP3W6508 46.421 67.714 2.423 0.00 0.00 WT1 +ATOM 18916 H2 TIP3W6508 45.979 68.135 3.809 0.00 0.00 WT1 +ATOM 18917 OH2 TIP3W6509 31.114 51.699 45.034 0.00 0.00 WT1 +ATOM 18918 H1 TIP3W6509 31.007 52.650 45.027 0.00 0.00 WT1 +ATOM 18919 H2 TIP3W6509 30.242 51.361 45.238 0.00 0.00 WT1 +ATOM 18920 OH2 TIP3W6510 40.071 9.119 29.044 0.00 0.00 WT1 +ATOM 18921 H1 TIP3W6510 40.955 8.770 29.160 0.00 0.00 WT1 +ATOM 18922 H2 TIP3W6510 40.203 9.975 28.637 0.00 0.00 WT1 +ATOM 18923 OH2 TIP3W6511 46.258 54.883 47.401 0.00 0.00 WT1 +ATOM 18924 H1 TIP3W6511 45.587 55.560 47.317 0.00 0.00 WT1 +ATOM 18925 H2 TIP3W6511 46.687 55.072 48.236 0.00 0.00 WT1 +ATOM 18926 OH2 TIP3W6512 50.495 69.034 18.551 0.00 0.00 WT1 +ATOM 18927 H1 TIP3W6512 49.581 69.213 18.772 0.00 0.00 WT1 +ATOM 18928 H2 TIP3W6512 50.923 68.891 19.395 0.00 0.00 WT1 +ATOM 18929 OH2 TIP3W6513 46.050 68.863 26.093 0.00 0.00 WT1 +ATOM 18930 H1 TIP3W6513 46.365 68.978 25.197 0.00 0.00 WT1 +ATOM 18931 H2 TIP3W6513 45.193 69.291 26.103 0.00 0.00 WT1 +ATOM 18932 OH2 TIP3W6514 22.026 68.549 7.655 0.00 0.00 WT1 +ATOM 18933 H1 TIP3W6514 22.716 68.092 7.173 0.00 0.00 WT1 +ATOM 18934 H2 TIP3W6514 21.250 68.000 7.543 0.00 0.00 WT1 +ATOM 18935 OH2 TIP3W6515 18.856 23.341 43.417 0.00 0.00 WT1 +ATOM 18936 H1 TIP3W6515 19.483 23.152 44.115 0.00 0.00 WT1 +ATOM 18937 H2 TIP3W6515 18.821 22.536 42.901 0.00 0.00 WT1 +ATOM 18938 OH2 TIP3W6516 55.812 62.315 48.181 0.00 0.00 WT1 +ATOM 18939 H1 TIP3W6516 55.006 62.633 48.589 0.00 0.00 WT1 +ATOM 18940 H2 TIP3W6516 56.407 62.161 48.914 0.00 0.00 WT1 +ATOM 18941 OH2 TIP3W6517 62.376 56.100 7.641 0.00 0.00 WT1 +ATOM 18942 H1 TIP3W6517 62.334 56.440 8.534 0.00 0.00 WT1 +ATOM 18943 H2 TIP3W6517 61.502 56.256 7.283 0.00 0.00 WT1 +ATOM 18944 OH2 TIP3W6519 64.105 57.754 51.644 0.00 0.00 WT1 +ATOM 18945 H1 TIP3W6519 63.584 57.086 52.089 0.00 0.00 WT1 +ATOM 18946 H2 TIP3W6519 64.896 57.294 51.364 0.00 0.00 WT1 +ATOM 18947 OH2 TIP3W6520 69.388 9.607 6.552 0.00 0.00 WT1 +ATOM 18948 H1 TIP3W6520 69.314 9.285 7.451 0.00 0.00 WT1 +ATOM 18949 H2 TIP3W6520 70.328 9.728 6.417 0.00 0.00 WT1 +ATOM 18950 OH2 TIP3W6521 44.835 61.997 40.317 0.00 0.00 WT1 +ATOM 18951 H1 TIP3W6521 44.393 62.224 41.135 0.00 0.00 WT1 +ATOM 18952 H2 TIP3W6521 44.723 62.768 39.761 0.00 0.00 WT1 +ATOM 18953 OH2 TIP3W6522 6.120 54.072 62.285 0.00 0.00 WT1 +ATOM 18954 H1 TIP3W6522 5.908 54.260 61.370 0.00 0.00 WT1 +ATOM 18955 H2 TIP3W6522 5.281 53.844 62.684 0.00 0.00 WT1 +ATOM 18956 OH2 TIP3W6524 17.287 42.427 8.141 0.00 0.00 WT1 +ATOM 18957 H1 TIP3W6524 16.611 41.791 8.375 0.00 0.00 WT1 +ATOM 18958 H2 TIP3W6524 16.850 43.276 8.201 0.00 0.00 WT1 +ATOM 18959 OH2 TIP3W6525 33.990 2.014 10.654 0.00 0.00 WT1 +ATOM 18960 H1 TIP3W6525 33.787 2.729 11.257 0.00 0.00 WT1 +ATOM 18961 H2 TIP3W6525 33.137 1.718 10.337 0.00 0.00 WT1 +ATOM 18962 OH2 TIP3W6526 31.781 68.308 1.735 0.00 0.00 WT1 +ATOM 18963 H1 TIP3W6526 31.281 68.927 1.202 0.00 0.00 WT1 +ATOM 18964 H2 TIP3W6526 31.975 67.583 1.141 0.00 0.00 WT1 +ATOM 18965 OH2 TIP3W6527 66.227 52.699 26.296 0.00 0.00 WT1 +ATOM 18966 H1 TIP3W6527 66.788 53.386 25.938 0.00 0.00 WT1 +ATOM 18967 H2 TIP3W6527 66.402 52.713 27.237 0.00 0.00 WT1 +ATOM 18968 OH2 TIP3W6530 69.330 56.075 14.744 0.00 0.00 WT1 +ATOM 18969 H1 TIP3W6530 68.676 55.387 14.866 0.00 0.00 WT1 +ATOM 18970 H2 TIP3W6530 68.876 56.751 14.240 0.00 0.00 WT1 +ATOM 18971 OH2 TIP3W6531 37.395 56.755 62.926 0.00 0.00 WT1 +ATOM 18972 H1 TIP3W6531 37.952 57.527 62.821 0.00 0.00 WT1 +ATOM 18973 H2 TIP3W6531 36.969 56.649 62.075 0.00 0.00 WT1 +ATOM 18974 OH2 TIP3W6532 65.312 4.941 34.132 0.00 0.00 WT1 +ATOM 18975 H1 TIP3W6532 65.060 4.291 34.789 0.00 0.00 WT1 +ATOM 18976 H2 TIP3W6532 64.601 5.581 34.143 0.00 0.00 WT1 +ATOM 18977 OH2 TIP3W6533 1.542 43.899 35.614 0.00 0.00 WT1 +ATOM 18978 H1 TIP3W6533 1.545 43.940 34.658 0.00 0.00 WT1 +ATOM 18979 H2 TIP3W6533 2.128 43.172 35.824 0.00 0.00 WT1 +ATOM 18980 OH2 TIP3W6534 44.478 49.160 29.687 0.00 0.00 WT1 +ATOM 18981 H1 TIP3W6534 43.939 48.369 29.693 0.00 0.00 WT1 +ATOM 18982 H2 TIP3W6534 45.164 48.978 29.044 0.00 0.00 WT1 +ATOM 18983 OH2 TIP3W6535 17.168 27.547 67.880 0.00 0.00 WT1 +ATOM 18984 H1 TIP3W6535 16.803 27.756 67.021 0.00 0.00 WT1 +ATOM 18985 H2 TIP3W6535 16.539 26.938 68.267 0.00 0.00 WT1 +ATOM 18986 OH2 TIP3W6537 2.670 11.667 57.856 0.00 0.00 WT1 +ATOM 18987 H1 TIP3W6537 2.174 11.696 57.038 0.00 0.00 WT1 +ATOM 18988 H2 TIP3W6537 3.563 11.450 57.588 0.00 0.00 WT1 +ATOM 18989 OH2 TIP3W6538 35.595 35.970 63.293 0.00 0.00 WT1 +ATOM 18990 H1 TIP3W6538 34.673 36.228 63.289 0.00 0.00 WT1 +ATOM 18991 H2 TIP3W6538 35.927 36.252 62.441 0.00 0.00 WT1 +ATOM 18992 OH2 TIP3W6539 63.137 33.568 57.992 0.00 0.00 WT1 +ATOM 18993 H1 TIP3W6539 62.389 33.211 57.513 0.00 0.00 WT1 +ATOM 18994 H2 TIP3W6539 63.890 33.391 57.428 0.00 0.00 WT1 +ATOM 18995 OH2 TIP3W6540 12.666 22.918 62.330 0.00 0.00 WT1 +ATOM 18996 H1 TIP3W6540 12.052 22.999 63.060 0.00 0.00 WT1 +ATOM 18997 H2 TIP3W6540 13.309 22.275 62.628 0.00 0.00 WT1 +ATOM 18998 OH2 TIP3W6541 59.032 51.465 48.454 0.00 0.00 WT1 +ATOM 18999 H1 TIP3W6541 58.285 51.639 49.027 0.00 0.00 WT1 +ATOM 19000 H2 TIP3W6541 59.286 50.565 48.657 0.00 0.00 WT1 +ATOM 19001 OH2 TIP3W6542 62.104 58.745 49.964 0.00 0.00 WT1 +ATOM 19002 H1 TIP3W6542 62.946 58.620 50.401 0.00 0.00 WT1 +ATOM 19003 H2 TIP3W6542 61.685 59.456 50.448 0.00 0.00 WT1 +ATOM 19004 OH2 TIP3W6543 19.063 58.166 43.685 0.00 0.00 WT1 +ATOM 19005 H1 TIP3W6543 19.099 58.886 44.314 0.00 0.00 WT1 +ATOM 19006 H2 TIP3W6543 19.928 57.759 43.735 0.00 0.00 WT1 +ATOM 19007 OH2 TIP3W6544 60.017 53.657 68.541 0.00 0.00 WT1 +ATOM 19008 H1 TIP3W6544 60.323 54.170 69.289 0.00 0.00 WT1 +ATOM 19009 H2 TIP3W6544 59.113 53.431 68.758 0.00 0.00 WT1 +ATOM 19010 OH2 TIP3W6545 22.250 5.668 4.328 0.00 0.00 WT1 +ATOM 19011 H1 TIP3W6545 21.368 5.899 4.039 0.00 0.00 WT1 +ATOM 19012 H2 TIP3W6545 22.238 5.812 5.274 0.00 0.00 WT1 +ATOM 19013 OH2 TIP3W6546 3.483 66.145 8.316 0.00 0.00 WT1 +ATOM 19014 H1 TIP3W6546 2.865 66.511 8.950 0.00 0.00 WT1 +ATOM 19015 H2 TIP3W6546 3.040 65.371 7.969 0.00 0.00 WT1 +ATOM 19016 OH2 TIP3W6548 52.765 11.137 48.692 0.00 0.00 WT1 +ATOM 19017 H1 TIP3W6548 52.310 11.964 48.535 0.00 0.00 WT1 +ATOM 19018 H2 TIP3W6548 53.227 10.958 47.873 0.00 0.00 WT1 +ATOM 19019 OH2 TIP3W6549 19.090 14.094 9.960 0.00 0.00 WT1 +ATOM 19020 H1 TIP3W6549 19.984 14.230 10.273 0.00 0.00 WT1 +ATOM 19021 H2 TIP3W6549 18.918 14.845 9.392 0.00 0.00 WT1 +ATOM 19022 OH2 TIP3W6550 12.381 34.954 54.239 0.00 0.00 WT1 +ATOM 19023 H1 TIP3W6550 11.732 34.589 54.841 0.00 0.00 WT1 +ATOM 19024 H2 TIP3W6550 11.951 34.936 53.383 0.00 0.00 WT1 +ATOM 19025 OH2 TIP3W6551 42.690 49.660 23.173 0.00 0.00 WT1 +ATOM 19026 H1 TIP3W6551 41.747 49.644 23.013 0.00 0.00 WT1 +ATOM 19027 H2 TIP3W6551 42.866 50.549 23.482 0.00 0.00 WT1 +ATOM 19028 OH2 TIP3W6552 57.804 65.697 59.126 0.00 0.00 WT1 +ATOM 19029 H1 TIP3W6552 57.698 65.280 58.272 0.00 0.00 WT1 +ATOM 19030 H2 TIP3W6552 57.709 64.982 59.756 0.00 0.00 WT1 +ATOM 19031 OH2 TIP3W6553 15.347 55.304 16.525 0.00 0.00 WT1 +ATOM 19032 H1 TIP3W6553 14.709 55.337 15.811 0.00 0.00 WT1 +ATOM 19033 H2 TIP3W6553 14.825 55.115 17.304 0.00 0.00 WT1 +ATOM 19034 OH2 TIP3W6555 30.344 62.924 66.315 0.00 0.00 WT1 +ATOM 19035 H1 TIP3W6555 30.237 61.978 66.421 0.00 0.00 WT1 +ATOM 19036 H2 TIP3W6555 30.351 63.060 65.367 0.00 0.00 WT1 +ATOM 19037 OH2 TIP3W6556 51.753 24.679 67.394 0.00 0.00 WT1 +ATOM 19038 H1 TIP3W6556 52.331 24.472 66.660 0.00 0.00 WT1 +ATOM 19039 H2 TIP3W6556 52.273 24.482 68.173 0.00 0.00 WT1 +ATOM 19040 OH2 TIP3W6557 16.359 32.805 47.577 0.00 0.00 WT1 +ATOM 19041 H1 TIP3W6557 16.803 32.258 46.929 0.00 0.00 WT1 +ATOM 19042 H2 TIP3W6557 17.060 33.318 47.979 0.00 0.00 WT1 +ATOM 19043 OH2 TIP3W6558 57.468 32.646 50.655 0.00 0.00 WT1 +ATOM 19044 H1 TIP3W6558 57.894 33.502 50.702 0.00 0.00 WT1 +ATOM 19045 H2 TIP3W6558 56.647 32.760 51.134 0.00 0.00 WT1 +ATOM 19046 OH2 TIP3W6559 25.265 49.374 35.618 0.00 0.00 WT1 +ATOM 19047 H1 TIP3W6559 25.059 48.451 35.762 0.00 0.00 WT1 +ATOM 19048 H2 TIP3W6559 24.465 49.743 35.243 0.00 0.00 WT1 +ATOM 19049 OH2 TIP3W6560 55.186 27.887 43.985 0.00 0.00 WT1 +ATOM 19050 H1 TIP3W6560 54.288 27.796 44.302 0.00 0.00 WT1 +ATOM 19051 H2 TIP3W6560 55.351 28.830 43.995 0.00 0.00 WT1 +ATOM 19052 OH2 TIP3W6561 44.536 31.349 6.571 0.00 0.00 WT1 +ATOM 19053 H1 TIP3W6561 44.665 31.608 7.483 0.00 0.00 WT1 +ATOM 19054 H2 TIP3W6561 44.632 30.397 6.576 0.00 0.00 WT1 +ATOM 19055 OH2 TIP3W6562 8.151 18.188 8.490 0.00 0.00 WT1 +ATOM 19056 H1 TIP3W6562 8.640 17.377 8.350 0.00 0.00 WT1 +ATOM 19057 H2 TIP3W6562 8.331 18.714 7.710 0.00 0.00 WT1 +ATOM 19058 OH2 TIP3W6563 27.041 10.001 8.596 0.00 0.00 WT1 +ATOM 19059 H1 TIP3W6563 26.342 9.911 9.244 0.00 0.00 WT1 +ATOM 19060 H2 TIP3W6563 27.814 9.634 9.024 0.00 0.00 WT1 +ATOM 19061 OH2 TIP3W6564 39.739 3.184 22.542 0.00 0.00 WT1 +ATOM 19062 H1 TIP3W6564 39.027 3.717 22.895 0.00 0.00 WT1 +ATOM 19063 H2 TIP3W6564 39.361 2.309 22.451 0.00 0.00 WT1 +ATOM 19064 OH2 TIP3W6565 30.692 33.881 62.556 0.00 0.00 WT1 +ATOM 19065 H1 TIP3W6565 31.008 33.858 61.652 0.00 0.00 WT1 +ATOM 19066 H2 TIP3W6565 31.486 33.960 63.085 0.00 0.00 WT1 +ATOM 19067 OH2 TIP3W6566 5.181 64.164 51.244 0.00 0.00 WT1 +ATOM 19068 H1 TIP3W6566 4.809 63.386 50.829 0.00 0.00 WT1 +ATOM 19069 H2 TIP3W6566 4.420 64.689 51.494 0.00 0.00 WT1 +ATOM 19070 OH2 TIP3W6567 21.503 16.867 42.401 0.00 0.00 WT1 +ATOM 19071 H1 TIP3W6567 21.187 16.160 41.839 0.00 0.00 WT1 +ATOM 19072 H2 TIP3W6567 20.913 16.858 43.155 0.00 0.00 WT1 +ATOM 19073 OH2 TIP3W6568 22.778 49.390 16.159 0.00 0.00 WT1 +ATOM 19074 H1 TIP3W6568 23.278 49.950 16.752 0.00 0.00 WT1 +ATOM 19075 H2 TIP3W6568 22.488 49.978 15.461 0.00 0.00 WT1 +ATOM 19076 OH2 TIP3W6569 3.189 10.039 32.673 0.00 0.00 WT1 +ATOM 19077 H1 TIP3W6569 3.146 10.090 33.628 0.00 0.00 WT1 +ATOM 19078 H2 TIP3W6569 2.781 9.200 32.459 0.00 0.00 WT1 +ATOM 19079 OH2 TIP3W6570 5.481 14.045 54.875 0.00 0.00 WT1 +ATOM 19080 H1 TIP3W6570 5.381 13.619 55.726 0.00 0.00 WT1 +ATOM 19081 H2 TIP3W6570 4.750 14.662 54.828 0.00 0.00 WT1 +ATOM 19082 OH2 TIP3W6571 44.925 53.538 6.492 0.00 0.00 WT1 +ATOM 19083 H1 TIP3W6571 45.080 53.479 7.435 0.00 0.00 WT1 +ATOM 19084 H2 TIP3W6571 44.852 52.629 6.204 0.00 0.00 WT1 +ATOM 19085 OH2 TIP3W6572 52.820 55.222 65.355 0.00 0.00 WT1 +ATOM 19086 H1 TIP3W6572 52.704 54.290 65.538 0.00 0.00 WT1 +ATOM 19087 H2 TIP3W6572 52.745 55.646 66.210 0.00 0.00 WT1 +ATOM 19088 OH2 TIP3W6573 27.434 62.638 27.634 0.00 0.00 WT1 +ATOM 19089 H1 TIP3W6573 26.577 62.559 27.216 0.00 0.00 WT1 +ATOM 19090 H2 TIP3W6573 27.901 61.843 27.378 0.00 0.00 WT1 +ATOM 19091 OH2 TIP3W6574 5.868 61.763 67.266 0.00 0.00 WT1 +ATOM 19092 H1 TIP3W6574 5.547 61.100 67.877 0.00 0.00 WT1 +ATOM 19093 H2 TIP3W6574 6.404 62.346 67.804 0.00 0.00 WT1 +ATOM 19094 OH2 TIP3W6575 29.495 7.859 5.375 0.00 0.00 WT1 +ATOM 19095 H1 TIP3W6575 28.831 7.275 5.010 0.00 0.00 WT1 +ATOM 19096 H2 TIP3W6575 29.037 8.689 5.508 0.00 0.00 WT1 +ATOM 19097 OH2 TIP3W6576 28.232 69.451 17.652 0.00 0.00 WT1 +ATOM 19098 H1 TIP3W6576 28.540 68.672 18.115 0.00 0.00 WT1 +ATOM 19099 H2 TIP3W6576 28.799 69.513 16.883 0.00 0.00 WT1 +ATOM 19100 OH2 TIP3W6577 21.831 16.211 11.838 0.00 0.00 WT1 +ATOM 19101 H1 TIP3W6577 21.514 16.784 11.139 0.00 0.00 WT1 +ATOM 19102 H2 TIP3W6577 22.138 16.809 12.519 0.00 0.00 WT1 +ATOM 19103 OH2 TIP3W6578 22.564 46.448 67.189 0.00 0.00 WT1 +ATOM 19104 H1 TIP3W6578 21.938 46.640 67.886 0.00 0.00 WT1 +ATOM 19105 H2 TIP3W6578 23.278 47.069 67.329 0.00 0.00 WT1 +ATOM 19106 OH2 TIP3W6579 20.319 30.203 65.115 0.00 0.00 WT1 +ATOM 19107 H1 TIP3W6579 19.834 29.437 65.423 0.00 0.00 WT1 +ATOM 19108 H2 TIP3W6579 20.786 30.518 65.889 0.00 0.00 WT1 +ATOM 19109 OH2 TIP3W6580 48.705 11.685 22.406 0.00 0.00 WT1 +ATOM 19110 H1 TIP3W6580 48.630 11.023 21.718 0.00 0.00 WT1 +ATOM 19111 H2 TIP3W6580 48.029 12.329 22.194 0.00 0.00 WT1 +ATOM 19112 OH2 TIP3W6581 46.188 4.536 50.805 0.00 0.00 WT1 +ATOM 19113 H1 TIP3W6581 45.790 4.378 49.948 0.00 0.00 WT1 +ATOM 19114 H2 TIP3W6581 45.459 4.807 51.362 0.00 0.00 WT1 +ATOM 19115 OH2 TIP3W6582 12.949 41.063 3.117 0.00 0.00 WT1 +ATOM 19116 H1 TIP3W6582 13.278 41.104 4.015 0.00 0.00 WT1 +ATOM 19117 H2 TIP3W6582 12.453 41.874 3.006 0.00 0.00 WT1 +ATOM 19118 OH2 TIP3W6583 70.346 5.204 62.703 0.00 0.00 WT1 +ATOM 19119 H1 TIP3W6583 69.982 5.399 63.566 0.00 0.00 WT1 +ATOM 19120 H2 TIP3W6583 69.601 4.884 62.194 0.00 0.00 WT1 +ATOM 19121 OH2 TIP3W6584 38.515 68.653 3.146 0.00 0.00 WT1 +ATOM 19122 H1 TIP3W6584 37.633 68.571 2.783 0.00 0.00 WT1 +ATOM 19123 H2 TIP3W6584 38.503 69.486 3.618 0.00 0.00 WT1 +ATOM 19124 OH2 TIP3W6585 41.191 26.150 3.568 0.00 0.00 WT1 +ATOM 19125 H1 TIP3W6585 40.381 25.642 3.615 0.00 0.00 WT1 +ATOM 19126 H2 TIP3W6585 41.232 26.612 4.406 0.00 0.00 WT1 +ATOM 19127 OH2 TIP3W6586 50.979 34.785 14.891 0.00 0.00 WT1 +ATOM 19128 H1 TIP3W6586 50.323 35.062 14.251 0.00 0.00 WT1 +ATOM 19129 H2 TIP3W6586 51.735 35.345 14.717 0.00 0.00 WT1 +ATOM 19130 OH2 TIP3W6587 17.311 38.558 29.629 0.00 0.00 WT1 +ATOM 19131 H1 TIP3W6587 18.187 38.927 29.736 0.00 0.00 WT1 +ATOM 19132 H2 TIP3W6587 17.139 38.104 30.454 0.00 0.00 WT1 +ATOM 19133 OH2 TIP3W6589 9.787 11.571 18.065 0.00 0.00 WT1 +ATOM 19134 H1 TIP3W6589 8.938 11.197 17.828 0.00 0.00 WT1 +ATOM 19135 H2 TIP3W6589 9.594 12.160 18.794 0.00 0.00 WT1 +ATOM 19136 OH2 TIP3W6590 6.010 66.911 12.145 0.00 0.00 WT1 +ATOM 19137 H1 TIP3W6590 6.480 66.515 11.411 0.00 0.00 WT1 +ATOM 19138 H2 TIP3W6590 5.704 67.753 11.807 0.00 0.00 WT1 +ATOM 19139 OH2 TIP3W6592 49.300 57.032 22.817 0.00 0.00 WT1 +ATOM 19140 H1 TIP3W6592 50.128 56.739 23.198 0.00 0.00 WT1 +ATOM 19141 H2 TIP3W6592 48.697 56.302 22.962 0.00 0.00 WT1 +ATOM 19142 OH2 TIP3W6593 69.150 52.811 23.402 0.00 0.00 WT1 +ATOM 19143 H1 TIP3W6593 68.462 52.762 22.738 0.00 0.00 WT1 +ATOM 19144 H2 TIP3W6593 69.630 53.612 23.191 0.00 0.00 WT1 +ATOM 19145 OH2 TIP3W6594 17.333 7.917 57.596 0.00 0.00 WT1 +ATOM 19146 H1 TIP3W6594 17.795 8.677 57.952 0.00 0.00 WT1 +ATOM 19147 H2 TIP3W6594 16.423 8.043 57.863 0.00 0.00 WT1 +ATOM 19148 OH2 TIP3W6595 14.338 64.995 66.954 0.00 0.00 WT1 +ATOM 19149 H1 TIP3W6595 14.235 65.257 67.869 0.00 0.00 WT1 +ATOM 19150 H2 TIP3W6595 15.151 64.490 66.939 0.00 0.00 WT1 +ATOM 19151 OH2 TIP3W6596 51.659 68.532 21.099 0.00 0.00 WT1 +ATOM 19152 H1 TIP3W6596 52.214 69.214 21.478 0.00 0.00 WT1 +ATOM 19153 H2 TIP3W6596 52.252 68.017 20.552 0.00 0.00 WT1 +ATOM 19154 OH2 TIP3W6597 16.071 21.857 58.677 0.00 0.00 WT1 +ATOM 19155 H1 TIP3W6597 17.009 22.018 58.575 0.00 0.00 WT1 +ATOM 19156 H2 TIP3W6597 15.878 21.159 58.050 0.00 0.00 WT1 +ATOM 19157 OH2 TIP3W6598 68.795 23.782 61.192 0.00 0.00 WT1 +ATOM 19158 H1 TIP3W6598 69.094 23.025 60.688 0.00 0.00 WT1 +ATOM 19159 H2 TIP3W6598 67.842 23.698 61.208 0.00 0.00 WT1 +ATOM 19160 OH2 TIP3W6599 21.119 2.054 21.997 0.00 0.00 WT1 +ATOM 19161 H1 TIP3W6599 21.889 1.999 21.431 0.00 0.00 WT1 +ATOM 19162 H2 TIP3W6599 21.446 1.833 22.869 0.00 0.00 WT1 +ATOM 19163 OH2 TIP3W6600 45.537 7.439 31.173 0.00 0.00 WT1 +ATOM 19164 H1 TIP3W6600 45.221 7.085 30.341 0.00 0.00 WT1 +ATOM 19165 H2 TIP3W6600 46.210 6.821 31.456 0.00 0.00 WT1 +ATOM 19166 OH2 TIP3W6601 19.237 30.365 18.244 0.00 0.00 WT1 +ATOM 19167 H1 TIP3W6601 19.833 29.810 18.748 0.00 0.00 WT1 +ATOM 19168 H2 TIP3W6601 19.535 30.277 17.339 0.00 0.00 WT1 +ATOM 19169 OH2 TIP3W6602 7.722 55.726 15.548 0.00 0.00 WT1 +ATOM 19170 H1 TIP3W6602 7.802 55.755 14.594 0.00 0.00 WT1 +ATOM 19171 H2 TIP3W6602 7.516 56.627 15.799 0.00 0.00 WT1 +ATOM 19172 OH2 TIP3W6603 4.842 69.328 38.947 0.00 0.00 WT1 +ATOM 19173 H1 TIP3W6603 4.598 68.514 39.388 0.00 0.00 WT1 +ATOM 19174 H2 TIP3W6603 4.461 69.249 38.072 0.00 0.00 WT1 +ATOM 19175 OH2 TIP3W6604 62.666 28.071 12.260 0.00 0.00 WT1 +ATOM 19176 H1 TIP3W6604 63.367 27.528 12.620 0.00 0.00 WT1 +ATOM 19177 H2 TIP3W6604 62.993 28.349 11.405 0.00 0.00 WT1 +ATOM 19178 OH2 TIP3W6605 5.915 64.143 44.232 0.00 0.00 WT1 +ATOM 19179 H1 TIP3W6605 6.231 63.558 43.543 0.00 0.00 WT1 +ATOM 19180 H2 TIP3W6605 5.722 64.964 43.779 0.00 0.00 WT1 +ATOM 19181 OH2 TIP3W6606 38.373 8.978 40.086 0.00 0.00 WT1 +ATOM 19182 H1 TIP3W6606 39.024 8.340 39.794 0.00 0.00 WT1 +ATOM 19183 H2 TIP3W6606 37.567 8.721 39.639 0.00 0.00 WT1 +ATOM 19184 OH2 TIP3W6607 1.604 17.048 1.559 0.00 0.00 WT1 +ATOM 19185 H1 TIP3W6607 2.351 17.306 1.019 0.00 0.00 WT1 +ATOM 19186 H2 TIP3W6607 1.330 17.856 1.993 0.00 0.00 WT1 +ATOM 19187 OH2 TIP3W6608 23.217 14.593 70.280 0.00 0.00 WT1 +ATOM 19188 H1 TIP3W6608 22.281 14.590 70.078 0.00 0.00 WT1 +ATOM 19189 H2 TIP3W6608 23.538 13.758 69.939 0.00 0.00 WT1 +ATOM 19190 OH2 TIP3W6609 15.590 16.463 12.627 0.00 0.00 WT1 +ATOM 19191 H1 TIP3W6609 16.106 15.755 13.014 0.00 0.00 WT1 +ATOM 19192 H2 TIP3W6609 16.242 17.094 12.320 0.00 0.00 WT1 +ATOM 19193 OH2 TIP3W6610 18.539 44.419 15.750 0.00 0.00 WT1 +ATOM 19194 H1 TIP3W6610 18.413 45.136 16.371 0.00 0.00 WT1 +ATOM 19195 H2 TIP3W6610 17.962 44.632 15.017 0.00 0.00 WT1 +ATOM 19196 OH2 TIP3W6611 61.061 30.727 42.985 0.00 0.00 WT1 +ATOM 19197 H1 TIP3W6611 61.145 31.621 42.654 0.00 0.00 WT1 +ATOM 19198 H2 TIP3W6611 61.947 30.370 42.939 0.00 0.00 WT1 +ATOM 19199 OH2 TIP3W6612 39.325 17.466 61.372 0.00 0.00 WT1 +ATOM 19200 H1 TIP3W6612 40.134 16.955 61.358 0.00 0.00 WT1 +ATOM 19201 H2 TIP3W6612 39.396 18.050 60.617 0.00 0.00 WT1 +ATOM 19202 OH2 TIP3W6613 59.166 70.363 58.061 0.00 0.00 WT1 +ATOM 19203 H1 TIP3W6613 59.857 70.461 58.716 0.00 0.00 WT1 +ATOM 19204 H2 TIP3W6613 58.746 69.531 58.279 0.00 0.00 WT1 +ATOM 19205 OH2 TIP3W6614 22.737 13.828 48.003 0.00 0.00 WT1 +ATOM 19206 H1 TIP3W6614 23.100 13.399 48.778 0.00 0.00 WT1 +ATOM 19207 H2 TIP3W6614 23.436 13.776 47.351 0.00 0.00 WT1 +ATOM 19208 OH2 TIP3W6615 28.161 55.627 2.228 0.00 0.00 WT1 +ATOM 19209 H1 TIP3W6615 28.550 56.358 1.749 0.00 0.00 WT1 +ATOM 19210 H2 TIP3W6615 27.219 55.721 2.087 0.00 0.00 WT1 +ATOM 19211 OH2 TIP3W6616 53.364 18.585 49.425 0.00 0.00 WT1 +ATOM 19212 H1 TIP3W6616 53.854 18.074 50.069 0.00 0.00 WT1 +ATOM 19213 H2 TIP3W6616 53.685 19.480 49.534 0.00 0.00 WT1 +ATOM 19214 OH2 TIP3W6617 32.598 10.755 10.620 0.00 0.00 WT1 +ATOM 19215 H1 TIP3W6617 32.472 10.859 9.676 0.00 0.00 WT1 +ATOM 19216 H2 TIP3W6617 32.485 11.636 10.976 0.00 0.00 WT1 +ATOM 19217 OH2 TIP3W6618 51.130 39.640 2.968 0.00 0.00 WT1 +ATOM 19218 H1 TIP3W6618 50.493 40.335 2.797 0.00 0.00 WT1 +ATOM 19219 H2 TIP3W6618 51.146 39.559 3.921 0.00 0.00 WT1 +ATOM 19220 OH2 TIP3W6619 50.979 47.247 18.346 0.00 0.00 WT1 +ATOM 19221 H1 TIP3W6619 51.582 46.664 18.808 0.00 0.00 WT1 +ATOM 19222 H2 TIP3W6619 50.110 46.890 18.533 0.00 0.00 WT1 +ATOM 19223 OH2 TIP3W6620 58.947 17.355 59.055 0.00 0.00 WT1 +ATOM 19224 H1 TIP3W6620 58.398 17.639 58.324 0.00 0.00 WT1 +ATOM 19225 H2 TIP3W6620 58.546 17.757 59.826 0.00 0.00 WT1 +ATOM 19226 OH2 TIP3W6621 42.939 10.935 67.698 0.00 0.00 WT1 +ATOM 19227 H1 TIP3W6621 42.253 10.949 67.031 0.00 0.00 WT1 +ATOM 19228 H2 TIP3W6621 42.469 11.023 68.528 0.00 0.00 WT1 +ATOM 19229 OH2 TIP3W6622 67.795 6.301 19.344 0.00 0.00 WT1 +ATOM 19230 H1 TIP3W6622 67.605 7.043 19.918 0.00 0.00 WT1 +ATOM 19231 H2 TIP3W6622 67.228 6.434 18.584 0.00 0.00 WT1 +ATOM 19232 OH2 TIP3W6623 45.714 42.068 48.739 0.00 0.00 WT1 +ATOM 19233 H1 TIP3W6623 45.266 42.246 49.566 0.00 0.00 WT1 +ATOM 19234 H2 TIP3W6623 45.391 42.742 48.141 0.00 0.00 WT1 +ATOM 19235 OH2 TIP3W6624 23.804 23.293 56.443 0.00 0.00 WT1 +ATOM 19236 H1 TIP3W6624 24.211 24.151 56.325 0.00 0.00 WT1 +ATOM 19237 H2 TIP3W6624 24.066 23.023 57.324 0.00 0.00 WT1 +ATOM 19238 OH2 TIP3W6625 10.198 36.800 59.568 0.00 0.00 WT1 +ATOM 19239 H1 TIP3W6625 10.542 36.283 60.296 0.00 0.00 WT1 +ATOM 19240 H2 TIP3W6625 10.045 37.668 59.941 0.00 0.00 WT1 +ATOM 19241 OH2 TIP3W6626 66.558 56.322 51.137 0.00 0.00 WT1 +ATOM 19242 H1 TIP3W6626 66.445 55.373 51.196 0.00 0.00 WT1 +ATOM 19243 H2 TIP3W6626 67.241 56.523 51.777 0.00 0.00 WT1 +ATOM 19244 OH2 TIP3W6627 55.690 70.280 11.223 0.00 0.00 WT1 +ATOM 19245 H1 TIP3W6627 55.330 69.735 10.524 0.00 0.00 WT1 +ATOM 19246 H2 TIP3W6627 56.173 70.968 10.766 0.00 0.00 WT1 +ATOM 19247 OH2 TIP3W6628 11.080 15.662 59.832 0.00 0.00 WT1 +ATOM 19248 H1 TIP3W6628 11.985 15.579 59.532 0.00 0.00 WT1 +ATOM 19249 H2 TIP3W6628 10.672 16.257 59.203 0.00 0.00 WT1 +ATOM 19250 OH2 TIP3W6629 47.217 40.324 50.346 0.00 0.00 WT1 +ATOM 19251 H1 TIP3W6629 46.797 41.080 49.935 0.00 0.00 WT1 +ATOM 19252 H2 TIP3W6629 46.946 39.578 49.812 0.00 0.00 WT1 +ATOM 19253 OH2 TIP3W6630 64.482 29.970 50.998 0.00 0.00 WT1 +ATOM 19254 H1 TIP3W6630 63.673 30.391 50.709 0.00 0.00 WT1 +ATOM 19255 H2 TIP3W6630 64.852 30.576 51.640 0.00 0.00 WT1 +ATOM 19256 OH2 TIP3W6631 32.447 17.767 24.727 0.00 0.00 WT1 +ATOM 19257 H1 TIP3W6631 32.420 17.504 23.807 0.00 0.00 WT1 +ATOM 19258 H2 TIP3W6631 31.953 17.088 25.185 0.00 0.00 WT1 +ATOM 19259 OH2 TIP3W6632 58.317 48.666 58.927 0.00 0.00 WT1 +ATOM 19260 H1 TIP3W6632 57.871 48.562 58.087 0.00 0.00 WT1 +ATOM 19261 H2 TIP3W6632 57.613 48.648 59.576 0.00 0.00 WT1 +ATOM 19262 OH2 TIP3W6633 43.365 66.704 20.803 0.00 0.00 WT1 +ATOM 19263 H1 TIP3W6633 43.949 65.975 21.011 0.00 0.00 WT1 +ATOM 19264 H2 TIP3W6633 43.950 67.408 20.522 0.00 0.00 WT1 +ATOM 19265 OH2 TIP3W6634 20.877 55.685 46.952 0.00 0.00 WT1 +ATOM 19266 H1 TIP3W6634 21.693 56.017 47.327 0.00 0.00 WT1 +ATOM 19267 H2 TIP3W6634 20.208 55.905 47.600 0.00 0.00 WT1 +ATOM 19268 OH2 TIP3W6635 41.993 9.402 5.467 0.00 0.00 WT1 +ATOM 19269 H1 TIP3W6635 42.074 8.650 6.054 0.00 0.00 WT1 +ATOM 19270 H2 TIP3W6635 42.863 9.498 5.079 0.00 0.00 WT1 +ATOM 19271 OH2 TIP3W6636 13.717 42.383 38.526 0.00 0.00 WT1 +ATOM 19272 H1 TIP3W6636 13.841 43.321 38.384 0.00 0.00 WT1 +ATOM 19273 H2 TIP3W6636 12.836 42.311 38.894 0.00 0.00 WT1 +ATOM 19274 OH2 TIP3W6637 56.370 16.085 10.293 0.00 0.00 WT1 +ATOM 19275 H1 TIP3W6637 55.851 15.698 9.589 0.00 0.00 WT1 +ATOM 19276 H2 TIP3W6637 56.699 15.336 10.789 0.00 0.00 WT1 +ATOM 19277 OH2 TIP3W6638 13.924 58.957 43.702 0.00 0.00 WT1 +ATOM 19278 H1 TIP3W6638 13.281 59.549 44.091 0.00 0.00 WT1 +ATOM 19279 H2 TIP3W6638 14.197 59.395 42.896 0.00 0.00 WT1 +ATOM 19280 OH2 TIP3W6639 58.924 41.098 23.796 0.00 0.00 WT1 +ATOM 19281 H1 TIP3W6639 58.426 40.818 23.027 0.00 0.00 WT1 +ATOM 19282 H2 TIP3W6639 58.299 41.605 24.314 0.00 0.00 WT1 +ATOM 19283 OH2 TIP3W6640 56.570 70.393 3.185 0.00 0.00 WT1 +ATOM 19284 H1 TIP3W6640 55.960 70.850 3.764 0.00 0.00 WT1 +ATOM 19285 H2 TIP3W6640 56.203 69.513 3.098 0.00 0.00 WT1 +ATOM 19286 OH2 TIP3W6641 44.948 42.360 51.447 0.00 0.00 WT1 +ATOM 19287 H1 TIP3W6641 44.118 42.001 51.757 0.00 0.00 WT1 +ATOM 19288 H2 TIP3W6641 44.758 43.280 51.263 0.00 0.00 WT1 +ATOM 19289 OH2 TIP3W6642 60.968 40.469 25.767 0.00 0.00 WT1 +ATOM 19290 H1 TIP3W6642 60.923 40.258 26.700 0.00 0.00 WT1 +ATOM 19291 H2 TIP3W6642 60.077 40.330 25.447 0.00 0.00 WT1 +ATOM 19292 OH2 TIP3W6643 58.694 10.632 3.027 0.00 0.00 WT1 +ATOM 19293 H1 TIP3W6643 58.312 9.980 3.615 0.00 0.00 WT1 +ATOM 19294 H2 TIP3W6643 58.029 10.766 2.352 0.00 0.00 WT1 +ATOM 19295 OH2 TIP3W6644 26.305 3.347 4.364 0.00 0.00 WT1 +ATOM 19296 H1 TIP3W6644 26.339 2.767 5.125 0.00 0.00 WT1 +ATOM 19297 H2 TIP3W6644 25.627 2.968 3.805 0.00 0.00 WT1 +ATOM 19298 OH2 TIP3W6645 24.301 21.356 33.278 0.00 0.00 WT1 +ATOM 19299 H1 TIP3W6645 23.593 20.843 32.889 0.00 0.00 WT1 +ATOM 19300 H2 TIP3W6645 25.081 20.812 33.167 0.00 0.00 WT1 +ATOM 19301 OH2 TIP3W6646 4.706 30.742 39.115 0.00 0.00 WT1 +ATOM 19302 H1 TIP3W6646 3.980 31.362 39.045 0.00 0.00 WT1 +ATOM 19303 H2 TIP3W6646 4.764 30.341 38.248 0.00 0.00 WT1 +ATOM 19304 OH2 TIP3W6647 41.583 52.004 26.388 0.00 0.00 WT1 +ATOM 19305 H1 TIP3W6647 41.576 52.801 25.857 0.00 0.00 WT1 +ATOM 19306 H2 TIP3W6647 40.776 51.549 26.148 0.00 0.00 WT1 +ATOM 19307 OH2 TIP3W6648 33.914 27.465 17.032 0.00 0.00 WT1 +ATOM 19308 H1 TIP3W6648 33.255 26.805 17.247 0.00 0.00 WT1 +ATOM 19309 H2 TIP3W6648 34.720 27.137 17.430 0.00 0.00 WT1 +ATOM 19310 OH2 TIP3W6649 48.787 29.333 3.120 0.00 0.00 WT1 +ATOM 19311 H1 TIP3W6649 49.563 28.788 2.994 0.00 0.00 WT1 +ATOM 19312 H2 TIP3W6649 48.163 28.763 3.570 0.00 0.00 WT1 +ATOM 19313 OH2 TIP3W6650 29.739 32.309 13.188 0.00 0.00 WT1 +ATOM 19314 H1 TIP3W6650 29.218 32.698 13.892 0.00 0.00 WT1 +ATOM 19315 H2 TIP3W6650 29.312 31.471 13.009 0.00 0.00 WT1 +ATOM 19316 OH2 TIP3W6651 58.633 50.871 26.699 0.00 0.00 WT1 +ATOM 19317 H1 TIP3W6651 57.869 51.298 26.311 0.00 0.00 WT1 +ATOM 19318 H2 TIP3W6651 58.375 50.694 27.604 0.00 0.00 WT1 +ATOM 19319 OH2 TIP3W6652 26.047 43.904 24.325 0.00 0.00 WT1 +ATOM 19320 H1 TIP3W6652 26.626 43.511 23.672 0.00 0.00 WT1 +ATOM 19321 H2 TIP3W6652 25.164 43.714 24.008 0.00 0.00 WT1 +ATOM 19322 OH2 TIP3W6653 38.004 30.090 54.503 0.00 0.00 WT1 +ATOM 19323 H1 TIP3W6653 37.087 30.053 54.775 0.00 0.00 WT1 +ATOM 19324 H2 TIP3W6653 37.995 29.813 53.588 0.00 0.00 WT1 +ATOM 19325 OH2 TIP3W6654 68.422 1.964 69.138 0.00 0.00 WT1 +ATOM 19326 H1 TIP3W6654 69.116 1.483 69.591 0.00 0.00 WT1 +ATOM 19327 H2 TIP3W6654 68.117 2.605 69.780 0.00 0.00 WT1 +ATOM 19328 OH2 TIP3W6655 1.742 41.087 61.714 0.00 0.00 WT1 +ATOM 19329 H1 TIP3W6655 1.838 41.328 60.793 0.00 0.00 WT1 +ATOM 19330 H2 TIP3W6655 0.865 41.388 61.951 0.00 0.00 WT1 +ATOM 19331 OH2 TIP3W6656 35.103 37.612 9.462 0.00 0.00 WT1 +ATOM 19332 H1 TIP3W6656 35.629 37.277 10.188 0.00 0.00 WT1 +ATOM 19333 H2 TIP3W6656 34.472 38.202 9.875 0.00 0.00 WT1 +ATOM 19334 OH2 TIP3W6657 48.576 40.699 52.657 0.00 0.00 WT1 +ATOM 19335 H1 TIP3W6657 48.136 40.368 51.874 0.00 0.00 WT1 +ATOM 19336 H2 TIP3W6657 48.530 39.975 53.282 0.00 0.00 WT1 +ATOM 19337 OH2 TIP3W6658 14.800 31.497 27.210 0.00 0.00 WT1 +ATOM 19338 H1 TIP3W6658 14.749 30.886 26.476 0.00 0.00 WT1 +ATOM 19339 H2 TIP3W6658 14.995 32.342 26.806 0.00 0.00 WT1 +ATOM 19340 OH2 TIP3W6659 65.734 15.908 28.987 0.00 0.00 WT1 +ATOM 19341 H1 TIP3W6659 66.572 15.533 29.256 0.00 0.00 WT1 +ATOM 19342 H2 TIP3W6659 65.959 16.768 28.632 0.00 0.00 WT1 +ATOM 19343 OH2 TIP3W6660 61.402 49.031 4.589 0.00 0.00 WT1 +ATOM 19344 H1 TIP3W6660 60.804 48.652 5.233 0.00 0.00 WT1 +ATOM 19345 H2 TIP3W6660 62.222 49.156 5.068 0.00 0.00 WT1 +ATOM 19346 OH2 TIP3W6661 51.310 59.144 31.151 0.00 0.00 WT1 +ATOM 19347 H1 TIP3W6661 51.626 59.268 30.257 0.00 0.00 WT1 +ATOM 19348 H2 TIP3W6661 51.920 58.515 31.537 0.00 0.00 WT1 +ATOM 19349 OH2 TIP3W6662 63.990 45.634 22.442 0.00 0.00 WT1 +ATOM 19350 H1 TIP3W6662 63.583 45.160 21.717 0.00 0.00 WT1 +ATOM 19351 H2 TIP3W6662 63.305 46.224 22.758 0.00 0.00 WT1 +ATOM 19352 OH2 TIP3W6663 58.200 29.007 28.981 0.00 0.00 WT1 +ATOM 19353 H1 TIP3W6663 58.812 28.923 29.712 0.00 0.00 WT1 +ATOM 19354 H2 TIP3W6663 58.016 29.944 28.929 0.00 0.00 WT1 +ATOM 19355 OH2 TIP3W6664 32.162 25.216 50.892 0.00 0.00 WT1 +ATOM 19356 H1 TIP3W6664 31.360 25.343 51.399 0.00 0.00 WT1 +ATOM 19357 H2 TIP3W6664 32.575 26.079 50.875 0.00 0.00 WT1 +ATOM 19358 OH2 TIP3W6665 69.000 25.825 16.598 0.00 0.00 WT1 +ATOM 19359 H1 TIP3W6665 69.735 26.259 16.165 0.00 0.00 WT1 +ATOM 19360 H2 TIP3W6665 68.231 26.323 16.323 0.00 0.00 WT1 +ATOM 19361 OH2 TIP3W6666 12.771 9.182 50.829 0.00 0.00 WT1 +ATOM 19362 H1 TIP3W6666 12.323 10.021 50.720 0.00 0.00 WT1 +ATOM 19363 H2 TIP3W6666 13.234 9.049 50.002 0.00 0.00 WT1 +ATOM 19364 OH2 TIP3W6667 27.654 8.778 46.912 0.00 0.00 WT1 +ATOM 19365 H1 TIP3W6667 27.133 7.997 47.100 0.00 0.00 WT1 +ATOM 19366 H2 TIP3W6667 27.676 8.827 45.956 0.00 0.00 WT1 +ATOM 19367 OH2 TIP3W6668 65.795 55.912 11.206 0.00 0.00 WT1 +ATOM 19368 H1 TIP3W6668 65.400 56.649 11.672 0.00 0.00 WT1 +ATOM 19369 H2 TIP3W6668 66.713 56.162 11.096 0.00 0.00 WT1 +ATOM 19370 OH2 TIP3W6670 18.877 6.890 41.313 0.00 0.00 WT1 +ATOM 19371 H1 TIP3W6670 18.584 7.229 40.468 0.00 0.00 WT1 +ATOM 19372 H2 TIP3W6670 18.151 6.344 41.617 0.00 0.00 WT1 +ATOM 19373 OH2 TIP3W6671 11.170 63.704 14.861 0.00 0.00 WT1 +ATOM 19374 H1 TIP3W6671 10.326 63.253 14.828 0.00 0.00 WT1 +ATOM 19375 H2 TIP3W6671 10.959 64.620 14.680 0.00 0.00 WT1 +ATOM 19376 OH2 TIP3W6672 67.494 38.864 29.971 0.00 0.00 WT1 +ATOM 19377 H1 TIP3W6672 66.819 38.341 30.404 0.00 0.00 WT1 +ATOM 19378 H2 TIP3W6672 67.030 39.323 29.271 0.00 0.00 WT1 +ATOM 19379 OH2 TIP3W6673 38.163 28.974 27.112 0.00 0.00 WT1 +ATOM 19380 H1 TIP3W6673 37.258 28.836 26.831 0.00 0.00 WT1 +ATOM 19381 H2 TIP3W6673 38.659 29.048 26.297 0.00 0.00 WT1 +ATOM 19382 OH2 TIP3W6674 20.041 2.466 61.000 0.00 0.00 WT1 +ATOM 19383 H1 TIP3W6674 20.622 1.718 60.866 0.00 0.00 WT1 +ATOM 19384 H2 TIP3W6674 20.248 2.776 61.881 0.00 0.00 WT1 +ATOM 19385 OH2 TIP3W6675 63.707 29.174 9.976 0.00 0.00 WT1 +ATOM 19386 H1 TIP3W6675 62.986 29.451 9.411 0.00 0.00 WT1 +ATOM 19387 H2 TIP3W6675 64.267 28.643 9.410 0.00 0.00 WT1 +ATOM 19388 OH2 TIP3W6676 69.527 63.276 52.034 0.00 0.00 WT1 +ATOM 19389 H1 TIP3W6676 70.409 63.614 52.189 0.00 0.00 WT1 +ATOM 19390 H2 TIP3W6676 69.396 62.623 52.722 0.00 0.00 WT1 +ATOM 19391 OH2 TIP3W6677 69.154 65.906 66.263 0.00 0.00 WT1 +ATOM 19392 H1 TIP3W6677 69.016 65.338 67.021 0.00 0.00 WT1 +ATOM 19393 H2 TIP3W6677 69.439 65.313 65.568 0.00 0.00 WT1 +ATOM 19394 OH2 TIP3W6678 7.931 66.269 40.078 0.00 0.00 WT1 +ATOM 19395 H1 TIP3W6678 8.091 66.468 39.156 0.00 0.00 WT1 +ATOM 19396 H2 TIP3W6678 8.456 66.910 40.557 0.00 0.00 WT1 +ATOM 19397 OH2 TIP3W6679 69.006 42.391 2.311 0.00 0.00 WT1 +ATOM 19398 H1 TIP3W6679 69.450 42.396 1.463 0.00 0.00 WT1 +ATOM 19399 H2 TIP3W6679 68.551 43.232 2.349 0.00 0.00 WT1 +ATOM 19400 OH2 TIP3W6680 50.448 48.813 55.642 0.00 0.00 WT1 +ATOM 19401 H1 TIP3W6680 50.874 49.163 56.425 0.00 0.00 WT1 +ATOM 19402 H2 TIP3W6680 50.332 49.573 55.072 0.00 0.00 WT1 +ATOM 19403 OH2 TIP3W6681 54.747 26.180 67.757 0.00 0.00 WT1 +ATOM 19404 H1 TIP3W6681 54.618 26.170 68.705 0.00 0.00 WT1 +ATOM 19405 H2 TIP3W6681 55.346 25.453 67.589 0.00 0.00 WT1 +ATOM 19406 OH2 TIP3W6682 63.388 10.098 29.811 0.00 0.00 WT1 +ATOM 19407 H1 TIP3W6682 64.110 10.691 30.016 0.00 0.00 WT1 +ATOM 19408 H2 TIP3W6682 63.794 9.232 29.763 0.00 0.00 WT1 +ATOM 19409 OH2 TIP3W6683 60.764 64.181 31.501 0.00 0.00 WT1 +ATOM 19410 H1 TIP3W6683 61.646 64.526 31.644 0.00 0.00 WT1 +ATOM 19411 H2 TIP3W6683 60.259 64.935 31.195 0.00 0.00 WT1 +ATOM 19412 OH2 TIP3W6684 50.828 19.484 4.537 0.00 0.00 WT1 +ATOM 19413 H1 TIP3W6684 51.353 20.194 4.168 0.00 0.00 WT1 +ATOM 19414 H2 TIP3W6684 51.308 19.212 5.319 0.00 0.00 WT1 +ATOM 19415 OH2 TIP3W6685 2.785 25.283 19.924 0.00 0.00 WT1 +ATOM 19416 H1 TIP3W6685 2.453 24.877 19.123 0.00 0.00 WT1 +ATOM 19417 H2 TIP3W6685 2.472 24.714 20.628 0.00 0.00 WT1 +ATOM 19418 OH2 TIP3W6686 23.261 37.424 12.618 0.00 0.00 WT1 +ATOM 19419 H1 TIP3W6686 22.959 37.126 13.476 0.00 0.00 WT1 +ATOM 19420 H2 TIP3W6686 24.122 37.806 12.786 0.00 0.00 WT1 +ATOM 19421 OH2 TIP3W6687 40.753 12.352 7.235 0.00 0.00 WT1 +ATOM 19422 H1 TIP3W6687 41.483 12.306 6.617 0.00 0.00 WT1 +ATOM 19423 H2 TIP3W6687 41.037 11.826 7.982 0.00 0.00 WT1 +ATOM 19424 OH2 TIP3W6688 57.487 25.121 8.936 0.00 0.00 WT1 +ATOM 19425 H1 TIP3W6688 57.715 25.105 8.006 0.00 0.00 WT1 +ATOM 19426 H2 TIP3W6688 57.215 24.224 9.132 0.00 0.00 WT1 +ATOM 19427 OH2 TIP3W6689 28.051 30.988 1.450 0.00 0.00 WT1 +ATOM 19428 H1 TIP3W6689 28.646 31.422 2.061 0.00 0.00 WT1 +ATOM 19429 H2 TIP3W6689 28.535 30.956 0.625 0.00 0.00 WT1 +ATOM 19430 OH2 TIP3W6690 24.209 41.758 46.502 0.00 0.00 WT1 +ATOM 19431 H1 TIP3W6690 23.883 42.532 46.043 0.00 0.00 WT1 +ATOM 19432 H2 TIP3W6690 24.306 41.096 45.818 0.00 0.00 WT1 +ATOM 19433 OH2 TIP3W6691 39.805 54.756 41.572 0.00 0.00 WT1 +ATOM 19434 H1 TIP3W6691 40.005 55.371 40.866 0.00 0.00 WT1 +ATOM 19435 H2 TIP3W6691 39.862 53.893 41.162 0.00 0.00 WT1 +ATOM 19436 OH2 TIP3W6692 50.875 56.707 56.543 0.00 0.00 WT1 +ATOM 19437 H1 TIP3W6692 50.038 56.243 56.559 0.00 0.00 WT1 +ATOM 19438 H2 TIP3W6692 51.505 56.078 56.895 0.00 0.00 WT1 +ATOM 19439 OH2 TIP3W6693 2.589 19.941 40.997 0.00 0.00 WT1 +ATOM 19440 H1 TIP3W6693 2.924 19.645 41.844 0.00 0.00 WT1 +ATOM 19441 H2 TIP3W6693 2.817 19.237 40.390 0.00 0.00 WT1 +ATOM 19442 OH2 TIP3W6694 29.074 60.530 62.752 0.00 0.00 WT1 +ATOM 19443 H1 TIP3W6694 28.910 60.049 61.941 0.00 0.00 WT1 +ATOM 19444 H2 TIP3W6694 29.240 61.429 62.470 0.00 0.00 WT1 +ATOM 19445 OH2 TIP3W6695 55.490 16.752 13.853 0.00 0.00 WT1 +ATOM 19446 H1 TIP3W6695 56.171 16.201 13.468 0.00 0.00 WT1 +ATOM 19447 H2 TIP3W6695 55.287 16.333 14.690 0.00 0.00 WT1 +ATOM 19448 OH2 TIP3W6696 47.658 19.866 64.939 0.00 0.00 WT1 +ATOM 19449 H1 TIP3W6696 47.615 20.537 65.620 0.00 0.00 WT1 +ATOM 19450 H2 TIP3W6696 46.941 20.082 64.343 0.00 0.00 WT1 +ATOM 19451 OH2 TIP3W6697 28.351 32.632 18.719 0.00 0.00 WT1 +ATOM 19452 H1 TIP3W6697 28.212 31.685 18.694 0.00 0.00 WT1 +ATOM 19453 H2 TIP3W6697 28.893 32.775 19.494 0.00 0.00 WT1 +ATOM 19454 OH2 TIP3W6698 70.685 11.774 27.036 0.00 0.00 WT1 +ATOM 19455 H1 TIP3W6698 70.424 12.557 27.520 0.00 0.00 WT1 +ATOM 19456 H2 TIP3W6698 69.871 11.442 26.659 0.00 0.00 WT1 +ATOM 19457 OH2 TIP3W6699 31.334 21.815 50.507 0.00 0.00 WT1 +ATOM 19458 H1 TIP3W6699 32.121 21.385 50.842 0.00 0.00 WT1 +ATOM 19459 H2 TIP3W6699 30.630 21.187 50.670 0.00 0.00 WT1 +ATOM 19460 OH2 TIP3W6700 31.499 54.810 44.613 0.00 0.00 WT1 +ATOM 19461 H1 TIP3W6700 32.221 55.395 44.844 0.00 0.00 WT1 +ATOM 19462 H2 TIP3W6700 31.359 54.960 43.678 0.00 0.00 WT1 +ATOM 19463 OH2 TIP3W6701 64.574 50.044 65.031 0.00 0.00 WT1 +ATOM 19464 H1 TIP3W6701 65.103 50.828 64.878 0.00 0.00 WT1 +ATOM 19465 H2 TIP3W6701 63.763 50.373 65.418 0.00 0.00 WT1 +ATOM 19466 OH2 TIP3W6702 20.367 58.979 4.546 0.00 0.00 WT1 +ATOM 19467 H1 TIP3W6702 19.904 59.694 4.109 0.00 0.00 WT1 +ATOM 19468 H2 TIP3W6702 20.888 58.572 3.853 0.00 0.00 WT1 +ATOM 19469 OH2 TIP3W6703 68.412 41.427 21.902 0.00 0.00 WT1 +ATOM 19470 H1 TIP3W6703 69.294 41.563 21.557 0.00 0.00 WT1 +ATOM 19471 H2 TIP3W6703 67.977 42.272 21.790 0.00 0.00 WT1 +ATOM 19472 OH2 TIP3W6704 26.033 28.092 61.391 0.00 0.00 WT1 +ATOM 19473 H1 TIP3W6704 26.190 28.878 60.867 0.00 0.00 WT1 +ATOM 19474 H2 TIP3W6704 25.216 28.273 61.856 0.00 0.00 WT1 +ATOM 19475 OH2 TIP3W6705 29.178 55.197 66.862 0.00 0.00 WT1 +ATOM 19476 H1 TIP3W6705 28.877 55.315 65.962 0.00 0.00 WT1 +ATOM 19477 H2 TIP3W6705 30.095 54.936 66.777 0.00 0.00 WT1 +ATOM 19478 OH2 TIP3W6706 28.400 23.161 51.360 0.00 0.00 WT1 +ATOM 19479 H1 TIP3W6706 28.934 22.700 50.714 0.00 0.00 WT1 +ATOM 19480 H2 TIP3W6706 27.854 22.480 51.751 0.00 0.00 WT1 +ATOM 19481 OH2 TIP3W6707 24.150 14.154 2.958 0.00 0.00 WT1 +ATOM 19482 H1 TIP3W6707 23.450 14.681 3.345 0.00 0.00 WT1 +ATOM 19483 H2 TIP3W6707 24.017 14.236 2.014 0.00 0.00 WT1 +ATOM 19484 OH2 TIP3W6708 42.678 13.633 28.165 0.00 0.00 WT1 +ATOM 19485 H1 TIP3W6708 41.928 13.078 27.954 0.00 0.00 WT1 +ATOM 19486 H2 TIP3W6708 42.720 14.263 27.446 0.00 0.00 WT1 +ATOM 19487 OH2 TIP3W6709 70.314 19.536 1.542 0.00 0.00 WT1 +ATOM 19488 H1 TIP3W6709 69.509 19.582 2.059 0.00 0.00 WT1 +ATOM 19489 H2 TIP3W6709 70.559 20.449 1.396 0.00 0.00 WT1 +ATOM 19490 OH2 TIP3W6710 19.502 14.193 58.199 0.00 0.00 WT1 +ATOM 19491 H1 TIP3W6710 19.938 14.057 59.041 0.00 0.00 WT1 +ATOM 19492 H2 TIP3W6710 19.755 15.078 57.938 0.00 0.00 WT1 +ATOM 19493 OH2 TIP3W6711 17.026 32.771 8.335 0.00 0.00 WT1 +ATOM 19494 H1 TIP3W6711 16.131 32.484 8.158 0.00 0.00 WT1 +ATOM 19495 H2 TIP3W6711 17.098 33.618 7.895 0.00 0.00 WT1 +ATOM 19496 OH2 TIP3W6712 10.341 26.668 39.820 0.00 0.00 WT1 +ATOM 19497 H1 TIP3W6712 9.426 26.388 39.799 0.00 0.00 WT1 +ATOM 19498 H2 TIP3W6712 10.337 27.531 39.406 0.00 0.00 WT1 +ATOM 19499 OH2 TIP3W6713 36.684 59.116 24.247 0.00 0.00 WT1 +ATOM 19500 H1 TIP3W6713 37.109 59.029 23.393 0.00 0.00 WT1 +ATOM 19501 H2 TIP3W6713 35.912 59.655 24.076 0.00 0.00 WT1 +ATOM 19502 OH2 TIP3W6714 3.288 18.135 32.079 0.00 0.00 WT1 +ATOM 19503 H1 TIP3W6714 3.837 17.456 31.686 0.00 0.00 WT1 +ATOM 19504 H2 TIP3W6714 3.609 18.212 32.978 0.00 0.00 WT1 +ATOM 19505 OH2 TIP3W6715 14.837 35.457 18.414 0.00 0.00 WT1 +ATOM 19506 H1 TIP3W6715 15.493 35.340 17.727 0.00 0.00 WT1 +ATOM 19507 H2 TIP3W6715 14.129 35.941 17.989 0.00 0.00 WT1 +ATOM 19508 OH2 TIP3W6716 16.173 23.628 62.357 0.00 0.00 WT1 +ATOM 19509 H1 TIP3W6716 16.784 24.177 62.848 0.00 0.00 WT1 +ATOM 19510 H2 TIP3W6716 15.768 23.068 63.020 0.00 0.00 WT1 +ATOM 19511 OH2 TIP3W6717 6.392 58.458 13.416 0.00 0.00 WT1 +ATOM 19512 H1 TIP3W6717 5.568 58.669 12.977 0.00 0.00 WT1 +ATOM 19513 H2 TIP3W6717 6.803 57.803 12.853 0.00 0.00 WT1 +ATOM 19514 OH2 TIP3W6718 51.927 37.219 65.840 0.00 0.00 WT1 +ATOM 19515 H1 TIP3W6718 51.626 37.456 64.963 0.00 0.00 WT1 +ATOM 19516 H2 TIP3W6718 51.223 36.678 66.198 0.00 0.00 WT1 +ATOM 19517 OH2 TIP3W6719 45.564 70.101 47.716 0.00 0.00 WT1 +ATOM 19518 H1 TIP3W6719 45.466 69.432 47.038 0.00 0.00 WT1 +ATOM 19519 H2 TIP3W6719 46.468 70.006 48.018 0.00 0.00 WT1 +ATOM 19520 OH2 TIP3W6720 47.292 20.789 15.069 0.00 0.00 WT1 +ATOM 19521 H1 TIP3W6720 47.124 20.801 14.127 0.00 0.00 WT1 +ATOM 19522 H2 TIP3W6720 46.436 20.947 15.467 0.00 0.00 WT1 +ATOM 19523 OH2 TIP3W6721 66.333 66.885 29.516 0.00 0.00 WT1 +ATOM 19524 H1 TIP3W6721 65.818 66.201 29.943 0.00 0.00 WT1 +ATOM 19525 H2 TIP3W6721 66.885 67.240 30.213 0.00 0.00 WT1 +ATOM 19526 OH2 TIP3W6722 9.936 64.471 37.833 0.00 0.00 WT1 +ATOM 19527 H1 TIP3W6722 10.272 64.155 38.672 0.00 0.00 WT1 +ATOM 19528 H2 TIP3W6722 10.529 65.180 37.588 0.00 0.00 WT1 +ATOM 19529 OH2 TIP3W6723 44.980 43.728 69.062 0.00 0.00 WT1 +ATOM 19530 H1 TIP3W6723 45.174 44.508 68.542 0.00 0.00 WT1 +ATOM 19531 H2 TIP3W6723 45.080 44.014 69.970 0.00 0.00 WT1 +ATOM 19532 OH2 TIP3W6724 59.774 12.607 59.943 0.00 0.00 WT1 +ATOM 19533 H1 TIP3W6724 59.548 13.415 59.482 0.00 0.00 WT1 +ATOM 19534 H2 TIP3W6724 60.485 12.228 59.426 0.00 0.00 WT1 +ATOM 19535 OH2 TIP3W6725 13.757 66.089 3.468 0.00 0.00 WT1 +ATOM 19536 H1 TIP3W6725 14.005 66.546 2.664 0.00 0.00 WT1 +ATOM 19537 H2 TIP3W6725 14.474 66.266 4.076 0.00 0.00 WT1 +ATOM 19538 OH2 TIP3W6726 56.364 31.287 23.053 0.00 0.00 WT1 +ATOM 19539 H1 TIP3W6726 55.557 30.802 22.887 0.00 0.00 WT1 +ATOM 19540 H2 TIP3W6726 56.406 31.365 24.007 0.00 0.00 WT1 +ATOM 19541 OH2 TIP3W6727 3.065 1.530 33.747 0.00 0.00 WT1 +ATOM 19542 H1 TIP3W6727 3.703 0.851 33.529 0.00 0.00 WT1 +ATOM 19543 H2 TIP3W6727 3.490 2.049 34.430 0.00 0.00 WT1 +ATOM 19544 OH2 TIP3W6728 57.617 44.889 56.490 0.00 0.00 WT1 +ATOM 19545 H1 TIP3W6728 57.682 44.821 57.442 0.00 0.00 WT1 +ATOM 19546 H2 TIP3W6728 56.943 45.553 56.343 0.00 0.00 WT1 +ATOM 19547 OH2 TIP3W6729 52.617 10.700 30.213 0.00 0.00 WT1 +ATOM 19548 H1 TIP3W6729 51.708 10.714 29.913 0.00 0.00 WT1 +ATOM 19549 H2 TIP3W6729 52.752 9.806 30.526 0.00 0.00 WT1 +ATOM 19550 OH2 TIP3W6730 9.387 14.291 46.242 0.00 0.00 WT1 +ATOM 19551 H1 TIP3W6730 9.712 13.417 46.026 0.00 0.00 WT1 +ATOM 19552 H2 TIP3W6730 9.265 14.718 45.394 0.00 0.00 WT1 +ATOM 19553 OH2 TIP3W6731 62.370 32.940 39.602 0.00 0.00 WT1 +ATOM 19554 H1 TIP3W6731 62.192 33.432 38.800 0.00 0.00 WT1 +ATOM 19555 H2 TIP3W6731 61.970 33.462 40.297 0.00 0.00 WT1 +ATOM 19556 OH2 TIP3W6732 62.176 33.338 33.813 0.00 0.00 WT1 +ATOM 19557 H1 TIP3W6732 62.225 33.349 34.769 0.00 0.00 WT1 +ATOM 19558 H2 TIP3W6732 63.079 33.195 33.528 0.00 0.00 WT1 +ATOM 19559 OH2 TIP3W6733 62.286 21.623 30.305 0.00 0.00 WT1 +ATOM 19560 H1 TIP3W6733 61.798 20.824 30.507 0.00 0.00 WT1 +ATOM 19561 H2 TIP3W6733 63.183 21.325 30.155 0.00 0.00 WT1 +ATOM 19562 OH2 TIP3W6734 50.566 15.265 46.595 0.00 0.00 WT1 +ATOM 19563 H1 TIP3W6734 51.228 15.176 47.281 0.00 0.00 WT1 +ATOM 19564 H2 TIP3W6734 50.100 16.072 46.815 0.00 0.00 WT1 +ATOM 19565 OH2 TIP3W6736 4.510 18.011 14.307 0.00 0.00 WT1 +ATOM 19566 H1 TIP3W6736 4.620 17.463 15.085 0.00 0.00 WT1 +ATOM 19567 H2 TIP3W6736 3.750 18.557 14.504 0.00 0.00 WT1 +ATOM 19568 OH2 TIP3W6737 31.893 5.043 32.212 0.00 0.00 WT1 +ATOM 19569 H1 TIP3W6737 31.386 5.852 32.281 0.00 0.00 WT1 +ATOM 19570 H2 TIP3W6737 31.691 4.706 31.339 0.00 0.00 WT1 +ATOM 19571 OH2 TIP3W6738 14.378 42.947 8.715 0.00 0.00 WT1 +ATOM 19572 H1 TIP3W6738 13.570 43.256 8.307 0.00 0.00 WT1 +ATOM 19573 H2 TIP3W6738 14.120 42.158 9.192 0.00 0.00 WT1 +ATOM 19574 OH2 TIP3W6739 39.891 58.776 7.674 0.00 0.00 WT1 +ATOM 19575 H1 TIP3W6739 40.261 57.903 7.543 0.00 0.00 WT1 +ATOM 19576 H2 TIP3W6739 40.181 59.276 6.911 0.00 0.00 WT1 +ATOM 19577 OH2 TIP3W6740 7.373 24.169 37.854 0.00 0.00 WT1 +ATOM 19578 H1 TIP3W6740 7.781 25.035 37.852 0.00 0.00 WT1 +ATOM 19579 H2 TIP3W6740 6.435 24.346 37.924 0.00 0.00 WT1 +ATOM 19580 OH2 TIP3W6741 57.953 24.430 49.077 0.00 0.00 WT1 +ATOM 19581 H1 TIP3W6741 58.383 23.997 48.339 0.00 0.00 WT1 +ATOM 19582 H2 TIP3W6741 58.655 24.575 49.712 0.00 0.00 WT1 +ATOM 19583 OH2 TIP3W6742 6.447 12.544 64.601 0.00 0.00 WT1 +ATOM 19584 H1 TIP3W6742 7.290 12.165 64.353 0.00 0.00 WT1 +ATOM 19585 H2 TIP3W6742 5.920 12.501 63.803 0.00 0.00 WT1 +ATOM 19586 OH2 TIP3W6743 47.109 63.469 34.456 0.00 0.00 WT1 +ATOM 19587 H1 TIP3W6743 46.825 62.670 34.900 0.00 0.00 WT1 +ATOM 19588 H2 TIP3W6743 46.300 63.952 34.291 0.00 0.00 WT1 +ATOM 19589 OH2 TIP3W6744 68.956 5.489 23.165 0.00 0.00 WT1 +ATOM 19590 H1 TIP3W6744 69.416 4.802 23.648 0.00 0.00 WT1 +ATOM 19591 H2 TIP3W6744 68.316 5.834 23.789 0.00 0.00 WT1 +ATOM 19592 OH2 TIP3W6745 32.479 61.449 64.322 0.00 0.00 WT1 +ATOM 19593 H1 TIP3W6745 32.857 62.005 63.641 0.00 0.00 WT1 +ATOM 19594 H2 TIP3W6745 33.205 60.893 64.607 0.00 0.00 WT1 +ATOM 19595 OH2 TIP3W6746 60.451 1.333 40.808 0.00 0.00 WT1 +ATOM 19596 H1 TIP3W6746 60.417 0.594 41.416 0.00 0.00 WT1 +ATOM 19597 H2 TIP3W6746 59.886 1.996 41.205 0.00 0.00 WT1 +ATOM 19598 OH2 TIP3W6747 65.784 55.591 28.638 0.00 0.00 WT1 +ATOM 19599 H1 TIP3W6747 65.422 56.424 28.335 0.00 0.00 WT1 +ATOM 19600 H2 TIP3W6747 66.683 55.586 28.308 0.00 0.00 WT1 +ATOM 19601 OH2 TIP3W6748 47.449 22.698 63.224 0.00 0.00 WT1 +ATOM 19602 H1 TIP3W6748 47.520 23.054 62.338 0.00 0.00 WT1 +ATOM 19603 H2 TIP3W6748 47.034 21.843 63.105 0.00 0.00 WT1 +ATOM 19604 OH2 TIP3W6749 24.375 62.076 20.905 0.00 0.00 WT1 +ATOM 19605 H1 TIP3W6749 24.984 62.803 21.034 0.00 0.00 WT1 +ATOM 19606 H2 TIP3W6749 24.290 61.678 21.771 0.00 0.00 WT1 +ATOM 19607 OH2 TIP3W6751 63.258 54.160 55.402 0.00 0.00 WT1 +ATOM 19608 H1 TIP3W6751 63.860 53.505 55.048 0.00 0.00 WT1 +ATOM 19609 H2 TIP3W6751 63.201 53.953 56.335 0.00 0.00 WT1 +ATOM 19610 OH2 TIP3W6753 25.701 30.385 10.644 0.00 0.00 WT1 +ATOM 19611 H1 TIP3W6753 26.032 30.160 9.775 0.00 0.00 WT1 +ATOM 19612 H2 TIP3W6753 26.480 30.632 11.141 0.00 0.00 WT1 +ATOM 19613 OH2 TIP3W6754 1.215 62.980 26.378 0.00 0.00 WT1 +ATOM 19614 H1 TIP3W6754 1.612 63.579 27.010 0.00 0.00 WT1 +ATOM 19615 H2 TIP3W6754 0.330 62.831 26.711 0.00 0.00 WT1 +ATOM 19616 OH2 TIP3W6755 48.543 48.542 5.070 0.00 0.00 WT1 +ATOM 19617 H1 TIP3W6755 49.013 48.169 4.324 0.00 0.00 WT1 +ATOM 19618 H2 TIP3W6755 47.837 47.920 5.245 0.00 0.00 WT1 +ATOM 19619 OH2 TIP3W6756 28.762 37.980 3.002 0.00 0.00 WT1 +ATOM 19620 H1 TIP3W6756 28.369 38.554 3.660 0.00 0.00 WT1 +ATOM 19621 H2 TIP3W6756 28.123 37.959 2.289 0.00 0.00 WT1 +ATOM 19622 OH2 TIP3W6757 28.172 12.762 66.512 0.00 0.00 WT1 +ATOM 19623 H1 TIP3W6757 28.423 13.411 67.170 0.00 0.00 WT1 +ATOM 19624 H2 TIP3W6757 28.973 12.605 66.013 0.00 0.00 WT1 +ATOM 19625 OH2 TIP3W6758 37.895 22.990 9.611 0.00 0.00 WT1 +ATOM 19626 H1 TIP3W6758 37.181 23.130 10.232 0.00 0.00 WT1 +ATOM 19627 H2 TIP3W6758 38.135 22.070 9.722 0.00 0.00 WT1 +ATOM 19628 OH2 TIP3W6759 42.151 6.903 70.209 0.00 0.00 WT1 +ATOM 19629 H1 TIP3W6759 41.601 7.202 70.933 0.00 0.00 WT1 +ATOM 19630 H2 TIP3W6759 41.661 7.140 69.422 0.00 0.00 WT1 +ATOM 19631 OH2 TIP3W6760 22.389 69.622 67.134 0.00 0.00 WT1 +ATOM 19632 H1 TIP3W6760 21.921 70.383 66.789 0.00 0.00 WT1 +ATOM 19633 H2 TIP3W6760 23.225 69.623 66.667 0.00 0.00 WT1 +ATOM 19634 OH2 TIP3W6761 57.996 40.062 19.358 0.00 0.00 WT1 +ATOM 19635 H1 TIP3W6761 57.442 39.977 20.134 0.00 0.00 WT1 +ATOM 19636 H2 TIP3W6761 58.396 39.198 19.253 0.00 0.00 WT1 +ATOM 19637 OH2 TIP3W6762 54.635 22.304 25.786 0.00 0.00 WT1 +ATOM 19638 H1 TIP3W6762 54.395 23.000 25.173 0.00 0.00 WT1 +ATOM 19639 H2 TIP3W6762 54.433 21.493 25.319 0.00 0.00 WT1 +ATOM 19640 OH2 TIP3W6763 16.463 8.056 32.342 0.00 0.00 WT1 +ATOM 19641 H1 TIP3W6763 16.618 8.018 33.285 0.00 0.00 WT1 +ATOM 19642 H2 TIP3W6763 15.552 7.782 32.237 0.00 0.00 WT1 +ATOM 19643 OH2 TIP3W6764 33.308 12.144 4.465 0.00 0.00 WT1 +ATOM 19644 H1 TIP3W6764 34.168 12.230 4.876 0.00 0.00 WT1 +ATOM 19645 H2 TIP3W6764 32.820 11.564 5.050 0.00 0.00 WT1 +ATOM 19646 OH2 TIP3W6765 40.950 11.772 52.161 0.00 0.00 WT1 +ATOM 19647 H1 TIP3W6765 40.747 12.225 52.980 0.00 0.00 WT1 +ATOM 19648 H2 TIP3W6765 40.649 12.369 51.476 0.00 0.00 WT1 +ATOM 19649 OH2 TIP3W6766 53.264 70.451 2.616 0.00 0.00 WT1 +ATOM 19650 H1 TIP3W6766 52.971 69.833 1.947 0.00 0.00 WT1 +ATOM 19651 H2 TIP3W6766 53.447 71.258 2.134 0.00 0.00 WT1 +ATOM 19652 OH2 TIP3W6767 64.996 36.776 6.390 0.00 0.00 WT1 +ATOM 19653 H1 TIP3W6767 65.568 37.191 7.036 0.00 0.00 WT1 +ATOM 19654 H2 TIP3W6767 65.430 36.931 5.551 0.00 0.00 WT1 +ATOM 19655 OH2 TIP3W6768 33.784 46.342 58.323 0.00 0.00 WT1 +ATOM 19656 H1 TIP3W6768 33.976 46.084 59.224 0.00 0.00 WT1 +ATOM 19657 H2 TIP3W6768 33.782 47.299 58.342 0.00 0.00 WT1 +ATOM 19658 OH2 TIP3W6769 40.225 65.440 2.206 0.00 0.00 WT1 +ATOM 19659 H1 TIP3W6769 39.280 65.343 2.088 0.00 0.00 WT1 +ATOM 19660 H2 TIP3W6769 40.551 64.543 2.279 0.00 0.00 WT1 +ATOM 19661 OH2 TIP3W6770 64.815 15.281 22.833 0.00 0.00 WT1 +ATOM 19662 H1 TIP3W6770 63.923 15.191 23.168 0.00 0.00 WT1 +ATOM 19663 H2 TIP3W6770 64.716 15.761 22.011 0.00 0.00 WT1 +ATOM 19664 OH2 TIP3W6771 13.278 67.824 59.816 0.00 0.00 WT1 +ATOM 19665 H1 TIP3W6771 13.978 68.476 59.776 0.00 0.00 WT1 +ATOM 19666 H2 TIP3W6771 13.580 67.187 60.464 0.00 0.00 WT1 +ATOM 19667 OH2 TIP3W6772 18.395 2.964 69.950 0.00 0.00 WT1 +ATOM 19668 H1 TIP3W6772 17.500 2.686 69.755 0.00 0.00 WT1 +ATOM 19669 H2 TIP3W6772 18.395 3.907 69.787 0.00 0.00 WT1 +ATOM 19670 OH2 TIP3W6773 4.011 11.652 30.579 0.00 0.00 WT1 +ATOM 19671 H1 TIP3W6773 3.991 11.030 31.306 0.00 0.00 WT1 +ATOM 19672 H2 TIP3W6773 3.115 11.655 30.241 0.00 0.00 WT1 +ATOM 19673 OH2 TIP3W6774 22.338 3.325 18.561 0.00 0.00 WT1 +ATOM 19674 H1 TIP3W6774 23.151 2.881 18.801 0.00 0.00 WT1 +ATOM 19675 H2 TIP3W6774 21.879 2.698 18.002 0.00 0.00 WT1 +ATOM 19676 OH2 TIP3W6775 50.660 51.050 62.059 0.00 0.00 WT1 +ATOM 19677 H1 TIP3W6775 51.432 50.981 62.621 0.00 0.00 WT1 +ATOM 19678 H2 TIP3W6775 51.015 51.191 61.181 0.00 0.00 WT1 +ATOM 19679 OH2 TIP3W6776 47.729 37.798 40.909 0.00 0.00 WT1 +ATOM 19680 H1 TIP3W6776 47.011 37.165 40.902 0.00 0.00 WT1 +ATOM 19681 H2 TIP3W6776 48.009 37.854 39.996 0.00 0.00 WT1 +ATOM 19682 OH2 TIP3W6777 27.546 43.600 17.051 0.00 0.00 WT1 +ATOM 19683 H1 TIP3W6777 28.137 42.852 17.130 0.00 0.00 WT1 +ATOM 19684 H2 TIP3W6777 26.699 43.215 16.826 0.00 0.00 WT1 +ATOM 19685 OH2 TIP3W6778 16.947 14.352 61.792 0.00 0.00 WT1 +ATOM 19686 H1 TIP3W6778 17.233 15.234 62.028 0.00 0.00 WT1 +ATOM 19687 H2 TIP3W6778 16.105 14.246 62.236 0.00 0.00 WT1 +ATOM 19688 OH2 TIP3W6779 69.510 15.555 8.488 0.00 0.00 WT1 +ATOM 19689 H1 TIP3W6779 69.980 16.210 9.003 0.00 0.00 WT1 +ATOM 19690 H2 TIP3W6779 68.595 15.832 8.524 0.00 0.00 WT1 +ATOM 19691 OH2 TIP3W6780 14.018 27.066 41.085 0.00 0.00 WT1 +ATOM 19692 H1 TIP3W6780 13.547 27.356 41.866 0.00 0.00 WT1 +ATOM 19693 H2 TIP3W6780 14.646 26.420 41.410 0.00 0.00 WT1 +ATOM 19694 OH2 TIP3W6781 49.781 26.056 50.151 0.00 0.00 WT1 +ATOM 19695 H1 TIP3W6781 49.282 25.279 49.896 0.00 0.00 WT1 +ATOM 19696 H2 TIP3W6781 50.564 26.029 49.603 0.00 0.00 WT1 +ATOM 19697 OH2 TIP3W6782 48.788 1.030 44.060 0.00 0.00 WT1 +ATOM 19698 H1 TIP3W6782 48.317 1.212 43.246 0.00 0.00 WT1 +ATOM 19699 H2 TIP3W6782 49.326 1.807 44.205 0.00 0.00 WT1 +ATOM 19700 OH2 TIP3W6783 3.914 67.899 6.161 0.00 0.00 WT1 +ATOM 19701 H1 TIP3W6783 3.940 67.287 6.896 0.00 0.00 WT1 +ATOM 19702 H2 TIP3W6783 4.549 68.577 6.390 0.00 0.00 WT1 +ATOM 19703 OH2 TIP3W6784 46.346 49.916 27.810 0.00 0.00 WT1 +ATOM 19704 H1 TIP3W6784 46.685 49.673 26.949 0.00 0.00 WT1 +ATOM 19705 H2 TIP3W6784 45.689 50.589 27.628 0.00 0.00 WT1 +ATOM 19706 OH2 TIP3W6785 31.454 19.414 19.917 0.00 0.00 WT1 +ATOM 19707 H1 TIP3W6785 32.153 19.886 19.465 0.00 0.00 WT1 +ATOM 19708 H2 TIP3W6785 31.076 20.058 20.515 0.00 0.00 WT1 +ATOM 19709 OH2 TIP3W6786 56.472 13.688 63.417 0.00 0.00 WT1 +ATOM 19710 H1 TIP3W6786 55.668 13.815 62.913 0.00 0.00 WT1 +ATOM 19711 H2 TIP3W6786 57.171 13.969 62.828 0.00 0.00 WT1 +ATOM 19712 OH2 TIP3W6787 34.830 68.266 52.212 0.00 0.00 WT1 +ATOM 19713 H1 TIP3W6787 34.948 68.158 51.268 0.00 0.00 WT1 +ATOM 19714 H2 TIP3W6787 33.926 68.567 52.308 0.00 0.00 WT1 +ATOM 19715 OH2 TIP3W6788 67.963 58.415 13.550 0.00 0.00 WT1 +ATOM 19716 H1 TIP3W6788 67.961 58.566 12.605 0.00 0.00 WT1 +ATOM 19717 H2 TIP3W6788 68.020 59.291 13.932 0.00 0.00 WT1 +ATOM 19718 OH2 TIP3W6790 8.588 27.769 55.102 0.00 0.00 WT1 +ATOM 19719 H1 TIP3W6790 8.570 27.199 55.871 0.00 0.00 WT1 +ATOM 19720 H2 TIP3W6790 8.649 28.654 55.461 0.00 0.00 WT1 +ATOM 19721 OH2 TIP3W6791 56.419 27.842 54.915 0.00 0.00 WT1 +ATOM 19722 H1 TIP3W6791 56.639 28.773 54.927 0.00 0.00 WT1 +ATOM 19723 H2 TIP3W6791 55.571 27.791 55.357 0.00 0.00 WT1 +ATOM 19724 OH2 TIP3W6792 61.716 44.200 67.674 0.00 0.00 WT1 +ATOM 19725 H1 TIP3W6792 62.589 43.891 67.917 0.00 0.00 WT1 +ATOM 19726 H2 TIP3W6792 61.354 44.558 68.485 0.00 0.00 WT1 +ATOM 19727 OH2 TIP3W6793 12.762 54.371 4.258 0.00 0.00 WT1 +ATOM 19728 H1 TIP3W6793 13.276 55.080 4.644 0.00 0.00 WT1 +ATOM 19729 H2 TIP3W6793 12.609 53.763 4.982 0.00 0.00 WT1 +ATOM 19730 OH2 TIP3W6794 22.406 23.355 36.948 0.00 0.00 WT1 +ATOM 19731 H1 TIP3W6794 22.808 22.510 36.749 0.00 0.00 WT1 +ATOM 19732 H2 TIP3W6794 21.902 23.199 37.747 0.00 0.00 WT1 +ATOM 19733 OH2 TIP3W6796 57.373 35.546 23.189 0.00 0.00 WT1 +ATOM 19734 H1 TIP3W6796 56.782 34.933 22.752 0.00 0.00 WT1 +ATOM 19735 H2 TIP3W6796 57.519 35.163 24.054 0.00 0.00 WT1 +ATOM 19736 OH2 TIP3W6798 42.339 38.115 66.538 0.00 0.00 WT1 +ATOM 19737 H1 TIP3W6798 43.067 38.184 67.156 0.00 0.00 WT1 +ATOM 19738 H2 TIP3W6798 41.555 38.192 67.082 0.00 0.00 WT1 +ATOM 19739 OH2 TIP3W6799 31.829 27.649 57.552 0.00 0.00 WT1 +ATOM 19740 H1 TIP3W6799 32.296 27.759 56.724 0.00 0.00 WT1 +ATOM 19741 H2 TIP3W6799 30.975 28.053 57.401 0.00 0.00 WT1 +ATOM 19742 OH2 TIP3W6800 48.826 4.150 63.264 0.00 0.00 WT1 +ATOM 19743 H1 TIP3W6800 49.454 3.453 63.075 0.00 0.00 WT1 +ATOM 19744 H2 TIP3W6800 48.361 3.849 64.044 0.00 0.00 WT1 +ATOM 19745 OH2 TIP3W6801 37.628 69.099 49.106 0.00 0.00 WT1 +ATOM 19746 H1 TIP3W6801 38.238 68.884 49.811 0.00 0.00 WT1 +ATOM 19747 H2 TIP3W6801 36.911 68.473 49.209 0.00 0.00 WT1 +ATOM 19748 OH2 TIP3W6802 52.077 67.270 10.163 0.00 0.00 WT1 +ATOM 19749 H1 TIP3W6802 51.729 67.257 11.054 0.00 0.00 WT1 +ATOM 19750 H2 TIP3W6802 51.552 66.625 9.690 0.00 0.00 WT1 +ATOM 19751 OH2 TIP3W6803 41.187 51.765 48.994 0.00 0.00 WT1 +ATOM 19752 H1 TIP3W6803 40.521 52.053 48.370 0.00 0.00 WT1 +ATOM 19753 H2 TIP3W6803 42.002 52.145 48.669 0.00 0.00 WT1 +ATOM 19754 OH2 TIP3W6804 33.434 39.602 15.773 0.00 0.00 WT1 +ATOM 19755 H1 TIP3W6804 33.848 38.772 15.537 0.00 0.00 WT1 +ATOM 19756 H2 TIP3W6804 32.874 39.812 15.025 0.00 0.00 WT1 +ATOM 19757 OH2 TIP3W6805 70.329 62.289 12.917 0.00 0.00 WT1 +ATOM 19758 H1 TIP3W6805 70.517 62.008 12.022 0.00 0.00 WT1 +ATOM 19759 H2 TIP3W6805 70.177 63.231 12.847 0.00 0.00 WT1 +ATOM 19760 OH2 TIP3W6806 42.816 66.092 5.648 0.00 0.00 WT1 +ATOM 19761 H1 TIP3W6806 42.143 66.683 5.311 0.00 0.00 WT1 +ATOM 19762 H2 TIP3W6806 42.709 66.124 6.599 0.00 0.00 WT1 +ATOM 19763 OH2 TIP3W6807 43.773 16.502 22.351 0.00 0.00 WT1 +ATOM 19764 H1 TIP3W6807 44.073 17.175 21.741 0.00 0.00 WT1 +ATOM 19765 H2 TIP3W6807 44.556 16.260 22.846 0.00 0.00 WT1 +ATOM 19766 OH2 TIP3W6809 5.265 49.641 56.824 0.00 0.00 WT1 +ATOM 19767 H1 TIP3W6809 6.015 49.055 56.727 0.00 0.00 WT1 +ATOM 19768 H2 TIP3W6809 5.500 50.213 57.555 0.00 0.00 WT1 +ATOM 19769 OH2 TIP3W6810 46.790 14.040 64.300 0.00 0.00 WT1 +ATOM 19770 H1 TIP3W6810 47.374 13.580 63.697 0.00 0.00 WT1 +ATOM 19771 H2 TIP3W6810 47.372 14.396 64.972 0.00 0.00 WT1 +ATOM 19772 OH2 TIP3W6811 40.739 37.432 22.916 0.00 0.00 WT1 +ATOM 19773 H1 TIP3W6811 41.528 37.575 22.393 0.00 0.00 WT1 +ATOM 19774 H2 TIP3W6811 40.426 38.312 23.125 0.00 0.00 WT1 +ATOM 19775 OH2 TIP3W6812 48.614 70.042 68.562 0.00 0.00 WT1 +ATOM 19776 H1 TIP3W6812 48.129 70.837 68.338 0.00 0.00 WT1 +ATOM 19777 H2 TIP3W6812 48.909 69.697 67.720 0.00 0.00 WT1 +ATOM 19778 OH2 TIP3W6813 50.077 52.731 67.643 0.00 0.00 WT1 +ATOM 19779 H1 TIP3W6813 50.065 52.121 68.381 0.00 0.00 WT1 +ATOM 19780 H2 TIP3W6813 49.365 52.435 67.076 0.00 0.00 WT1 +ATOM 19781 OH2 TIP3W6814 16.345 26.384 35.244 0.00 0.00 WT1 +ATOM 19782 H1 TIP3W6814 15.906 25.659 35.689 0.00 0.00 WT1 +ATOM 19783 H2 TIP3W6814 16.145 27.151 35.781 0.00 0.00 WT1 +ATOM 19784 OH2 TIP3W6815 8.669 49.970 52.150 0.00 0.00 WT1 +ATOM 19785 H1 TIP3W6815 8.199 49.937 52.984 0.00 0.00 WT1 +ATOM 19786 H2 TIP3W6815 8.068 50.418 51.554 0.00 0.00 WT1 +ATOM 19787 OH2 TIP3W6817 12.436 5.330 6.347 0.00 0.00 WT1 +ATOM 19788 H1 TIP3W6817 11.679 5.868 6.577 0.00 0.00 WT1 +ATOM 19789 H2 TIP3W6817 12.879 5.823 5.655 0.00 0.00 WT1 +ATOM 19790 OH2 TIP3W6818 47.595 66.958 67.538 0.00 0.00 WT1 +ATOM 19791 H1 TIP3W6818 48.015 66.283 67.005 0.00 0.00 WT1 +ATOM 19792 H2 TIP3W6818 47.003 66.475 68.114 0.00 0.00 WT1 +ATOM 19793 OH2 TIP3W6819 68.790 30.925 45.709 0.00 0.00 WT1 +ATOM 19794 H1 TIP3W6819 69.590 31.436 45.831 0.00 0.00 WT1 +ATOM 19795 H2 TIP3W6819 68.205 31.506 45.224 0.00 0.00 WT1 +ATOM 19796 OH2 TIP3W6820 70.248 23.883 35.530 0.00 0.00 WT1 +ATOM 19797 H1 TIP3W6820 69.995 24.273 36.367 0.00 0.00 WT1 +ATOM 19798 H2 TIP3W6820 70.366 22.953 35.724 0.00 0.00 WT1 +ATOM 19799 OH2 TIP3W6821 14.060 7.758 54.790 0.00 0.00 WT1 +ATOM 19800 H1 TIP3W6821 14.566 7.139 55.316 0.00 0.00 WT1 +ATOM 19801 H2 TIP3W6821 13.147 7.525 54.958 0.00 0.00 WT1 +ATOM 19802 OH2 TIP3W6822 55.468 62.152 68.348 0.00 0.00 WT1 +ATOM 19803 H1 TIP3W6822 55.110 62.302 69.223 0.00 0.00 WT1 +ATOM 19804 H2 TIP3W6822 56.080 61.425 68.461 0.00 0.00 WT1 +ATOM 19805 OH2 TIP3W6823 40.457 20.697 43.396 0.00 0.00 WT1 +ATOM 19806 H1 TIP3W6823 41.026 20.428 44.117 0.00 0.00 WT1 +ATOM 19807 H2 TIP3W6823 40.264 21.617 43.573 0.00 0.00 WT1 +ATOM 19808 OH2 TIP3W6824 1.656 14.057 0.737 0.00 0.00 WT1 +ATOM 19809 H1 TIP3W6824 1.299 14.896 0.447 0.00 0.00 WT1 +ATOM 19810 H2 TIP3W6824 2.391 13.892 0.147 0.00 0.00 WT1 +ATOM 19811 OH2 TIP3W6825 60.208 4.393 2.071 0.00 0.00 WT1 +ATOM 19812 H1 TIP3W6825 60.406 4.809 1.232 0.00 0.00 WT1 +ATOM 19813 H2 TIP3W6825 59.684 3.626 1.842 0.00 0.00 WT1 +ATOM 19814 OH2 TIP3W6826 5.796 65.500 69.007 0.00 0.00 WT1 +ATOM 19815 H1 TIP3W6826 5.284 65.480 69.815 0.00 0.00 WT1 +ATOM 19816 H2 TIP3W6826 5.149 65.381 68.311 0.00 0.00 WT1 +ATOM 19817 OH2 TIP3W6827 46.305 64.654 29.517 0.00 0.00 WT1 +ATOM 19818 H1 TIP3W6827 46.046 64.915 30.401 0.00 0.00 WT1 +ATOM 19819 H2 TIP3W6827 47.259 64.585 29.557 0.00 0.00 WT1 +ATOM 19820 OH2 TIP3W6828 9.508 65.709 49.535 0.00 0.00 WT1 +ATOM 19821 H1 TIP3W6828 10.126 65.786 48.808 0.00 0.00 WT1 +ATOM 19822 H2 TIP3W6828 10.057 65.734 50.319 0.00 0.00 WT1 +ATOM 19823 OH2 TIP3W6831 35.506 52.849 4.327 0.00 0.00 WT1 +ATOM 19824 H1 TIP3W6831 35.215 51.938 4.295 0.00 0.00 WT1 +ATOM 19825 H2 TIP3W6831 36.461 52.797 4.289 0.00 0.00 WT1 +ATOM 19826 OH2 TIP3W6833 38.767 56.995 44.238 0.00 0.00 WT1 +ATOM 19827 H1 TIP3W6833 38.356 56.557 43.493 0.00 0.00 WT1 +ATOM 19828 H2 TIP3W6833 38.341 56.614 45.006 0.00 0.00 WT1 +ATOM 19829 OH2 TIP3W6834 2.434 39.712 3.972 0.00 0.00 WT1 +ATOM 19830 H1 TIP3W6834 2.696 40.506 3.507 0.00 0.00 WT1 +ATOM 19831 H2 TIP3W6834 1.477 39.724 3.947 0.00 0.00 WT1 +ATOM 19832 OH2 TIP3W6836 39.414 47.856 68.630 0.00 0.00 WT1 +ATOM 19833 H1 TIP3W6836 40.254 48.091 69.024 0.00 0.00 WT1 +ATOM 19834 H2 TIP3W6836 38.826 48.572 68.873 0.00 0.00 WT1 +ATOM 19835 OH2 TIP3W6837 45.744 61.151 6.632 0.00 0.00 WT1 +ATOM 19836 H1 TIP3W6837 45.263 61.956 6.825 0.00 0.00 WT1 +ATOM 19837 H2 TIP3W6837 46.643 61.441 6.475 0.00 0.00 WT1 +ATOM 19838 OH2 TIP3W6839 68.619 8.246 37.079 0.00 0.00 WT1 +ATOM 19839 H1 TIP3W6839 68.048 7.529 37.355 0.00 0.00 WT1 +ATOM 19840 H2 TIP3W6839 68.988 8.586 37.894 0.00 0.00 WT1 +ATOM 19841 OH2 TIP3W6840 29.999 66.862 20.156 0.00 0.00 WT1 +ATOM 19842 H1 TIP3W6840 29.603 66.003 20.002 0.00 0.00 WT1 +ATOM 19843 H2 TIP3W6840 30.015 67.276 19.293 0.00 0.00 WT1 +ATOM 19844 OH2 TIP3W6841 63.361 15.184 52.295 0.00 0.00 WT1 +ATOM 19845 H1 TIP3W6841 62.784 15.142 51.532 0.00 0.00 WT1 +ATOM 19846 H2 TIP3W6841 63.414 14.280 52.605 0.00 0.00 WT1 +ATOM 19847 OH2 TIP3W6842 7.570 4.287 44.333 0.00 0.00 WT1 +ATOM 19848 H1 TIP3W6842 6.921 4.022 44.984 0.00 0.00 WT1 +ATOM 19849 H2 TIP3W6842 7.175 4.055 43.492 0.00 0.00 WT1 +ATOM 19850 OH2 TIP3W6843 37.451 13.924 54.201 0.00 0.00 WT1 +ATOM 19851 H1 TIP3W6843 38.217 13.443 54.515 0.00 0.00 WT1 +ATOM 19852 H2 TIP3W6843 37.349 14.645 54.822 0.00 0.00 WT1 +ATOM 19853 OH2 TIP3W6844 45.167 39.490 66.750 0.00 0.00 WT1 +ATOM 19854 H1 TIP3W6844 44.956 39.397 65.821 0.00 0.00 WT1 +ATOM 19855 H2 TIP3W6844 45.104 38.601 67.101 0.00 0.00 WT1 +ATOM 19856 OH2 TIP3W6845 22.393 40.573 7.504 0.00 0.00 WT1 +ATOM 19857 H1 TIP3W6845 22.236 40.991 8.351 0.00 0.00 WT1 +ATOM 19858 H2 TIP3W6845 22.114 39.666 7.629 0.00 0.00 WT1 +ATOM 19859 OH2 TIP3W6846 50.382 8.324 4.462 0.00 0.00 WT1 +ATOM 19860 H1 TIP3W6846 50.777 8.822 3.746 0.00 0.00 WT1 +ATOM 19861 H2 TIP3W6846 50.646 7.418 4.299 0.00 0.00 WT1 +ATOM 19862 OH2 TIP3W6847 19.244 39.549 6.588 0.00 0.00 WT1 +ATOM 19863 H1 TIP3W6847 20.003 40.119 6.471 0.00 0.00 WT1 +ATOM 19864 H2 TIP3W6847 18.570 39.926 6.023 0.00 0.00 WT1 +ATOM 19865 OH2 TIP3W6848 43.731 38.236 56.078 0.00 0.00 WT1 +ATOM 19866 H1 TIP3W6848 42.804 38.065 55.910 0.00 0.00 WT1 +ATOM 19867 H2 TIP3W6848 44.039 37.456 56.540 0.00 0.00 WT1 +ATOM 19868 OH2 TIP3W6849 20.230 62.971 54.928 0.00 0.00 WT1 +ATOM 19869 H1 TIP3W6849 19.697 62.762 54.161 0.00 0.00 WT1 +ATOM 19870 H2 TIP3W6849 21.057 62.513 54.777 0.00 0.00 WT1 +ATOM 19871 OH2 TIP3W6850 13.575 57.763 63.155 0.00 0.00 WT1 +ATOM 19872 H1 TIP3W6850 14.143 58.242 62.553 0.00 0.00 WT1 +ATOM 19873 H2 TIP3W6850 14.142 57.537 63.892 0.00 0.00 WT1 +ATOM 19874 OH2 TIP3W6851 5.417 65.697 60.489 0.00 0.00 WT1 +ATOM 19875 H1 TIP3W6851 6.163 66.242 60.240 0.00 0.00 WT1 +ATOM 19876 H2 TIP3W6851 5.464 64.943 59.902 0.00 0.00 WT1 +ATOM 19877 OH2 TIP3W6852 39.946 15.280 18.970 0.00 0.00 WT1 +ATOM 19878 H1 TIP3W6852 39.104 15.616 19.275 0.00 0.00 WT1 +ATOM 19879 H2 TIP3W6852 40.596 15.841 19.394 0.00 0.00 WT1 +ATOM 19880 OH2 TIP3W6853 20.633 23.453 56.494 0.00 0.00 WT1 +ATOM 19881 H1 TIP3W6853 20.482 23.886 55.654 0.00 0.00 WT1 +ATOM 19882 H2 TIP3W6853 21.559 23.608 56.681 0.00 0.00 WT1 +ATOM 19883 OH2 TIP3W6854 49.658 39.587 57.993 0.00 0.00 WT1 +ATOM 19884 H1 TIP3W6854 49.419 40.188 58.698 0.00 0.00 WT1 +ATOM 19885 H2 TIP3W6854 50.601 39.709 57.882 0.00 0.00 WT1 +ATOM 19886 OH2 TIP3W6855 7.540 7.634 2.183 0.00 0.00 WT1 +ATOM 19887 H1 TIP3W6855 7.643 6.737 2.502 0.00 0.00 WT1 +ATOM 19888 H2 TIP3W6855 7.085 7.540 1.346 0.00 0.00 WT1 +ATOM 19889 OH2 TIP3W6856 22.428 34.439 26.497 0.00 0.00 WT1 +ATOM 19890 H1 TIP3W6856 22.100 35.331 26.618 0.00 0.00 WT1 +ATOM 19891 H2 TIP3W6856 21.645 33.918 26.317 0.00 0.00 WT1 +ATOM 19892 OH2 TIP3W6857 21.434 6.634 30.200 0.00 0.00 WT1 +ATOM 19893 H1 TIP3W6857 21.691 6.348 31.076 0.00 0.00 WT1 +ATOM 19894 H2 TIP3W6857 20.477 6.649 30.223 0.00 0.00 WT1 +ATOM 19895 OH2 TIP3W6858 30.978 19.458 33.607 0.00 0.00 WT1 +ATOM 19896 H1 TIP3W6858 30.763 20.233 34.127 0.00 0.00 WT1 +ATOM 19897 H2 TIP3W6858 31.933 19.471 33.542 0.00 0.00 WT1 +ATOM 19898 OH2 TIP3W6860 53.756 20.488 23.480 0.00 0.00 WT1 +ATOM 19899 H1 TIP3W6860 53.872 21.330 23.039 0.00 0.00 WT1 +ATOM 19900 H2 TIP3W6860 52.845 20.251 23.310 0.00 0.00 WT1 +ATOM 19901 OH2 TIP3W6861 23.189 55.464 5.987 0.00 0.00 WT1 +ATOM 19902 H1 TIP3W6861 23.703 56.167 6.385 0.00 0.00 WT1 +ATOM 19903 H2 TIP3W6861 23.525 54.663 6.389 0.00 0.00 WT1 +ATOM 19904 OH2 TIP3W6862 25.365 65.896 18.606 0.00 0.00 WT1 +ATOM 19905 H1 TIP3W6862 25.012 65.015 18.732 0.00 0.00 WT1 +ATOM 19906 H2 TIP3W6862 24.654 66.381 18.186 0.00 0.00 WT1 +ATOM 19907 OH2 TIP3W6863 24.750 47.817 68.145 0.00 0.00 WT1 +ATOM 19908 H1 TIP3W6863 24.953 48.530 67.539 0.00 0.00 WT1 +ATOM 19909 H2 TIP3W6863 25.501 47.227 68.081 0.00 0.00 WT1 +ATOM 19910 OH2 TIP3W6864 30.610 32.187 46.368 0.00 0.00 WT1 +ATOM 19911 H1 TIP3W6864 30.472 32.915 46.974 0.00 0.00 WT1 +ATOM 19912 H2 TIP3W6864 30.053 31.485 46.705 0.00 0.00 WT1 +ATOM 19913 OH2 TIP3W6865 62.582 12.877 31.609 0.00 0.00 WT1 +ATOM 19914 H1 TIP3W6865 63.303 12.294 31.847 0.00 0.00 WT1 +ATOM 19915 H2 TIP3W6865 62.894 13.341 30.833 0.00 0.00 WT1 +ATOM 19916 OH2 TIP3W6866 65.063 5.468 21.042 0.00 0.00 WT1 +ATOM 19917 H1 TIP3W6866 64.450 5.767 20.370 0.00 0.00 WT1 +ATOM 19918 H2 TIP3W6866 65.754 5.020 20.553 0.00 0.00 WT1 +ATOM 19919 OH2 TIP3W6867 62.138 2.423 36.313 0.00 0.00 WT1 +ATOM 19920 H1 TIP3W6867 61.755 2.742 35.496 0.00 0.00 WT1 +ATOM 19921 H2 TIP3W6867 61.441 1.906 36.719 0.00 0.00 WT1 +ATOM 19922 OH2 TIP3W6868 46.836 11.500 60.087 0.00 0.00 WT1 +ATOM 19923 H1 TIP3W6868 47.613 11.108 60.487 0.00 0.00 WT1 +ATOM 19924 H2 TIP3W6868 47.016 11.482 59.147 0.00 0.00 WT1 +ATOM 19925 OH2 TIP3W6869 60.602 69.945 34.458 0.00 0.00 WT1 +ATOM 19926 H1 TIP3W6869 59.735 69.867 34.856 0.00 0.00 WT1 +ATOM 19927 H2 TIP3W6869 60.643 70.849 34.145 0.00 0.00 WT1 +ATOM 19928 OH2 TIP3W6870 32.067 23.833 4.010 0.00 0.00 WT1 +ATOM 19929 H1 TIP3W6870 32.936 23.537 4.283 0.00 0.00 WT1 +ATOM 19930 H2 TIP3W6870 32.238 24.574 3.429 0.00 0.00 WT1 +ATOM 19931 OH2 TIP3W6871 66.637 34.797 39.306 0.00 0.00 WT1 +ATOM 19932 H1 TIP3W6871 66.955 34.973 38.421 0.00 0.00 WT1 +ATOM 19933 H2 TIP3W6871 66.587 35.659 39.719 0.00 0.00 WT1 +ATOM 19934 OH2 TIP3W6872 30.006 13.644 69.780 0.00 0.00 WT1 +ATOM 19935 H1 TIP3W6872 29.275 13.031 69.858 0.00 0.00 WT1 +ATOM 19936 H2 TIP3W6872 29.608 14.507 69.888 0.00 0.00 WT1 +ATOM 19937 OH2 TIP3W6873 26.749 44.028 47.906 0.00 0.00 WT1 +ATOM 19938 H1 TIP3W6873 26.038 44.161 48.533 0.00 0.00 WT1 +ATOM 19939 H2 TIP3W6873 26.341 44.159 47.049 0.00 0.00 WT1 +ATOM 19940 OH2 TIP3W6874 51.444 54.222 6.294 0.00 0.00 WT1 +ATOM 19941 H1 TIP3W6874 51.609 53.719 7.092 0.00 0.00 WT1 +ATOM 19942 H2 TIP3W6874 51.475 55.136 6.576 0.00 0.00 WT1 +ATOM 19943 OH2 TIP3W6875 14.166 12.141 26.593 0.00 0.00 WT1 +ATOM 19944 H1 TIP3W6875 15.093 12.089 26.358 0.00 0.00 WT1 +ATOM 19945 H2 TIP3W6875 14.065 13.012 26.977 0.00 0.00 WT1 +ATOM 19946 OH2 TIP3W6876 46.191 50.569 54.546 0.00 0.00 WT1 +ATOM 19947 H1 TIP3W6876 45.957 49.733 54.143 0.00 0.00 WT1 +ATOM 19948 H2 TIP3W6876 45.352 50.967 54.777 0.00 0.00 WT1 +ATOM 19949 OH2 TIP3W6878 15.628 41.958 68.840 0.00 0.00 WT1 +ATOM 19950 H1 TIP3W6878 15.856 41.354 69.546 0.00 0.00 WT1 +ATOM 19951 H2 TIP3W6878 15.429 42.782 69.284 0.00 0.00 WT1 +ATOM 19952 OH2 TIP3W6879 37.161 28.941 64.085 0.00 0.00 WT1 +ATOM 19953 H1 TIP3W6879 37.089 28.863 65.036 0.00 0.00 WT1 +ATOM 19954 H2 TIP3W6879 38.065 28.694 63.891 0.00 0.00 WT1 +ATOM 19955 OH2 TIP3W6880 4.748 9.304 3.337 0.00 0.00 WT1 +ATOM 19956 H1 TIP3W6880 4.464 10.141 2.971 0.00 0.00 WT1 +ATOM 19957 H2 TIP3W6880 3.957 8.765 3.346 0.00 0.00 WT1 +ATOM 19958 OH2 TIP3W6881 68.684 9.974 34.789 0.00 0.00 WT1 +ATOM 19959 H1 TIP3W6881 68.548 9.308 35.463 0.00 0.00 WT1 +ATOM 19960 H2 TIP3W6881 68.834 10.784 35.277 0.00 0.00 WT1 +ATOM 19961 OH2 TIP3W6883 7.316 36.546 23.863 0.00 0.00 WT1 +ATOM 19962 H1 TIP3W6883 7.406 36.210 24.755 0.00 0.00 WT1 +ATOM 19963 H2 TIP3W6883 8.206 36.531 23.510 0.00 0.00 WT1 +ATOM 19964 OH2 TIP3W6884 51.775 57.572 0.721 0.00 0.00 WT1 +ATOM 19965 H1 TIP3W6884 51.013 57.213 0.265 0.00 0.00 WT1 +ATOM 19966 H2 TIP3W6884 52.209 56.809 1.102 0.00 0.00 WT1 +ATOM 19967 OH2 TIP3W6885 34.549 69.573 26.081 0.00 0.00 WT1 +ATOM 19968 H1 TIP3W6885 33.926 70.206 26.437 0.00 0.00 WT1 +ATOM 19969 H2 TIP3W6885 34.110 69.209 25.313 0.00 0.00 WT1 +ATOM 19970 OH2 TIP3W6886 58.794 32.175 62.490 0.00 0.00 WT1 +ATOM 19971 H1 TIP3W6886 58.724 31.328 62.930 0.00 0.00 WT1 +ATOM 19972 H2 TIP3W6886 57.920 32.558 62.566 0.00 0.00 WT1 +ATOM 19973 OH2 TIP3W6887 4.390 66.015 63.139 0.00 0.00 WT1 +ATOM 19974 H1 TIP3W6887 3.696 66.675 63.156 0.00 0.00 WT1 +ATOM 19975 H2 TIP3W6887 4.852 66.174 62.316 0.00 0.00 WT1 +ATOM 19976 OH2 TIP3W6888 69.112 14.634 32.732 0.00 0.00 WT1 +ATOM 19977 H1 TIP3W6888 69.553 15.412 32.391 0.00 0.00 WT1 +ATOM 19978 H2 TIP3W6888 68.270 14.957 33.053 0.00 0.00 WT1 +ATOM 19979 OH2 TIP3W6889 53.093 15.330 37.362 0.00 0.00 WT1 +ATOM 19980 H1 TIP3W6889 52.327 14.906 36.975 0.00 0.00 WT1 +ATOM 19981 H2 TIP3W6889 53.816 14.730 37.181 0.00 0.00 WT1 +ATOM 19982 OH2 TIP3W6890 30.766 47.831 13.098 0.00 0.00 WT1 +ATOM 19983 H1 TIP3W6890 30.833 47.181 13.797 0.00 0.00 WT1 +ATOM 19984 H2 TIP3W6890 30.134 48.471 13.425 0.00 0.00 WT1 +ATOM 19985 OH2 TIP3W6891 25.691 68.628 61.137 0.00 0.00 WT1 +ATOM 19986 H1 TIP3W6891 25.707 68.489 62.084 0.00 0.00 WT1 +ATOM 19987 H2 TIP3W6891 24.770 68.529 60.896 0.00 0.00 WT1 +ATOM 19988 OH2 TIP3W6892 48.582 51.850 47.242 0.00 0.00 WT1 +ATOM 19989 H1 TIP3W6892 49.031 52.640 46.941 0.00 0.00 WT1 +ATOM 19990 H2 TIP3W6892 47.979 51.631 46.531 0.00 0.00 WT1 +ATOM 19991 OH2 TIP3W6893 33.799 46.977 65.611 0.00 0.00 WT1 +ATOM 19992 H1 TIP3W6893 33.615 47.574 66.336 0.00 0.00 WT1 +ATOM 19993 H2 TIP3W6893 34.720 46.742 65.720 0.00 0.00 WT1 +ATOM 19994 OH2 TIP3W6895 5.050 17.001 26.173 0.00 0.00 WT1 +ATOM 19995 H1 TIP3W6895 5.350 16.799 25.287 0.00 0.00 WT1 +ATOM 19996 H2 TIP3W6895 5.393 16.288 26.711 0.00 0.00 WT1 +ATOM 19997 OH2 TIP3W6896 40.948 34.895 57.884 0.00 0.00 WT1 +ATOM 19998 H1 TIP3W6896 40.157 35.274 58.268 0.00 0.00 WT1 +ATOM 19999 H2 TIP3W6896 41.070 34.069 58.353 0.00 0.00 WT1 +ATOM 20000 OH2 TIP3W6898 64.656 40.899 53.020 0.00 0.00 WT1 +ATOM 20001 H1 TIP3W6898 63.728 40.746 52.840 0.00 0.00 WT1 +ATOM 20002 H2 TIP3W6898 64.840 41.748 52.619 0.00 0.00 WT1 +ATOM 20003 OH2 TIP3W6899 2.283 64.294 52.697 0.00 0.00 WT1 +ATOM 20004 H1 TIP3W6899 1.924 64.653 53.508 0.00 0.00 WT1 +ATOM 20005 H2 TIP3W6899 2.965 63.686 52.985 0.00 0.00 WT1 +ATOM 20006 OH2 TIP3W6900 60.167 29.218 11.893 0.00 0.00 WT1 +ATOM 20007 H1 TIP3W6900 59.608 28.523 12.238 0.00 0.00 WT1 +ATOM 20008 H2 TIP3W6900 61.027 28.810 11.798 0.00 0.00 WT1 +ATOM 20009 OH2 TIP3W6903 49.163 66.741 34.519 0.00 0.00 WT1 +ATOM 20010 H1 TIP3W6903 49.867 66.132 34.300 0.00 0.00 WT1 +ATOM 20011 H2 TIP3W6903 49.362 67.029 35.409 0.00 0.00 WT1 +ATOM 20012 OH2 TIP3W6904 67.406 48.836 64.684 0.00 0.00 WT1 +ATOM 20013 H1 TIP3W6904 67.586 48.084 64.120 0.00 0.00 WT1 +ATOM 20014 H2 TIP3W6904 66.688 49.296 64.248 0.00 0.00 WT1 +ATOM 20015 OH2 TIP3W6905 47.067 12.390 29.007 0.00 0.00 WT1 +ATOM 20016 H1 TIP3W6905 46.913 11.581 29.495 0.00 0.00 WT1 +ATOM 20017 H2 TIP3W6905 46.609 12.260 28.176 0.00 0.00 WT1 +ATOM 20018 OH2 TIP3W6906 25.554 37.890 36.243 0.00 0.00 WT1 +ATOM 20019 H1 TIP3W6906 25.094 38.184 37.030 0.00 0.00 WT1 +ATOM 20020 H2 TIP3W6906 25.618 38.674 35.697 0.00 0.00 WT1 +ATOM 20021 OH2 TIP3W6907 40.168 55.147 57.241 0.00 0.00 WT1 +ATOM 20022 H1 TIP3W6907 40.879 55.727 57.516 0.00 0.00 WT1 +ATOM 20023 H2 TIP3W6907 39.542 55.176 57.964 0.00 0.00 WT1 +ATOM 20024 OH2 TIP3W6908 15.905 25.549 30.931 0.00 0.00 WT1 +ATOM 20025 H1 TIP3W6908 16.187 26.262 31.505 0.00 0.00 WT1 +ATOM 20026 H2 TIP3W6908 15.329 25.014 31.477 0.00 0.00 WT1 +ATOM 20027 OH2 TIP3W6909 58.074 42.248 3.946 0.00 0.00 WT1 +ATOM 20028 H1 TIP3W6909 58.352 41.829 3.131 0.00 0.00 WT1 +ATOM 20029 H2 TIP3W6909 58.331 43.164 3.846 0.00 0.00 WT1 +ATOM 20030 OH2 TIP3W6910 4.616 4.610 36.664 0.00 0.00 WT1 +ATOM 20031 H1 TIP3W6910 5.424 4.685 37.172 0.00 0.00 WT1 +ATOM 20032 H2 TIP3W6910 4.883 4.781 35.761 0.00 0.00 WT1 +ATOM 20033 OH2 TIP3W6911 1.325 11.118 44.868 0.00 0.00 WT1 +ATOM 20034 H1 TIP3W6911 0.575 10.907 45.424 0.00 0.00 WT1 +ATOM 20035 H2 TIP3W6911 1.891 11.656 45.423 0.00 0.00 WT1 +ATOM 20036 OH2 TIP3W6912 7.059 8.849 29.998 0.00 0.00 WT1 +ATOM 20037 H1 TIP3W6912 6.932 9.687 29.553 0.00 0.00 WT1 +ATOM 20038 H2 TIP3W6912 7.955 8.595 29.781 0.00 0.00 WT1 +ATOM 20039 OH2 TIP3W6913 23.362 36.818 3.487 0.00 0.00 WT1 +ATOM 20040 H1 TIP3W6913 23.830 36.117 3.033 0.00 0.00 WT1 +ATOM 20041 H2 TIP3W6913 22.620 36.381 3.904 0.00 0.00 WT1 +ATOM 20042 OH2 TIP3W6914 10.718 1.191 11.681 0.00 0.00 WT1 +ATOM 20043 H1 TIP3W6914 10.093 0.532 11.379 0.00 0.00 WT1 +ATOM 20044 H2 TIP3W6914 10.229 2.013 11.662 0.00 0.00 WT1 +ATOM 20045 OH2 TIP3W6915 15.756 24.324 21.677 0.00 0.00 WT1 +ATOM 20046 H1 TIP3W6915 16.064 24.781 20.894 0.00 0.00 WT1 +ATOM 20047 H2 TIP3W6915 15.969 23.404 21.516 0.00 0.00 WT1 +ATOM 20048 OH2 TIP3W6916 70.829 68.364 54.532 0.00 0.00 WT1 +ATOM 20049 H1 TIP3W6916 70.189 67.678 54.724 0.00 0.00 WT1 +ATOM 20050 H2 TIP3W6916 71.011 68.268 53.597 0.00 0.00 WT1 +ATOM 20051 OH2 TIP3W6919 55.588 47.657 37.944 0.00 0.00 WT1 +ATOM 20052 H1 TIP3W6919 56.129 47.768 37.163 0.00 0.00 WT1 +ATOM 20053 H2 TIP3W6919 56.064 48.118 38.634 0.00 0.00 WT1 +ATOM 20054 OH2 TIP3W6922 59.965 55.799 44.383 0.00 0.00 WT1 +ATOM 20055 H1 TIP3W6922 59.252 55.177 44.239 0.00 0.00 WT1 +ATOM 20056 H2 TIP3W6922 60.358 55.525 45.211 0.00 0.00 WT1 +ATOM 20057 OH2 TIP3W6923 62.617 56.159 61.485 0.00 0.00 WT1 +ATOM 20058 H1 TIP3W6923 62.927 56.677 60.742 0.00 0.00 WT1 +ATOM 20059 H2 TIP3W6923 61.924 55.607 61.121 0.00 0.00 WT1 +ATOM 20060 OH2 TIP3W6924 66.088 35.104 70.117 0.00 0.00 WT1 +ATOM 20061 H1 TIP3W6924 66.166 34.400 69.473 0.00 0.00 WT1 +ATOM 20062 H2 TIP3W6924 66.087 34.656 70.963 0.00 0.00 WT1 +ATOM 20063 OH2 TIP3W6925 44.830 24.468 43.968 0.00 0.00 WT1 +ATOM 20064 H1 TIP3W6925 44.154 24.305 44.626 0.00 0.00 WT1 +ATOM 20065 H2 TIP3W6925 44.421 25.071 43.348 0.00 0.00 WT1 +ATOM 20066 OH2 TIP3W6927 10.997 54.713 57.891 0.00 0.00 WT1 +ATOM 20067 H1 TIP3W6927 11.133 53.973 57.300 0.00 0.00 WT1 +ATOM 20068 H2 TIP3W6927 11.716 54.652 58.520 0.00 0.00 WT1 +ATOM 20069 OH2 TIP3W6928 51.738 14.686 66.610 0.00 0.00 WT1 +ATOM 20070 H1 TIP3W6928 51.539 14.470 65.699 0.00 0.00 WT1 +ATOM 20071 H2 TIP3W6928 51.809 15.640 66.621 0.00 0.00 WT1 +ATOM 20072 OH2 TIP3W6929 56.994 42.711 62.602 0.00 0.00 WT1 +ATOM 20073 H1 TIP3W6929 57.010 42.372 61.707 0.00 0.00 WT1 +ATOM 20074 H2 TIP3W6929 56.095 42.564 62.898 0.00 0.00 WT1 +ATOM 20075 OH2 TIP3W6930 65.384 40.852 35.333 0.00 0.00 WT1 +ATOM 20076 H1 TIP3W6930 65.662 40.335 34.577 0.00 0.00 WT1 +ATOM 20077 H2 TIP3W6930 64.849 41.553 34.961 0.00 0.00 WT1 +ATOM 20078 OH2 TIP3W6931 32.852 13.542 61.749 0.00 0.00 WT1 +ATOM 20079 H1 TIP3W6931 32.758 14.158 61.022 0.00 0.00 WT1 +ATOM 20080 H2 TIP3W6931 32.986 14.097 62.517 0.00 0.00 WT1 +ATOM 20081 OH2 TIP3W6932 57.645 49.111 20.319 0.00 0.00 WT1 +ATOM 20082 H1 TIP3W6932 57.599 48.376 19.708 0.00 0.00 WT1 +ATOM 20083 H2 TIP3W6932 56.732 49.301 20.535 0.00 0.00 WT1 +ATOM 20084 OH2 TIP3W6933 3.880 37.618 34.181 0.00 0.00 WT1 +ATOM 20085 H1 TIP3W6933 4.769 37.284 34.061 0.00 0.00 WT1 +ATOM 20086 H2 TIP3W6933 3.518 37.660 33.296 0.00 0.00 WT1 +ATOM 20087 OH2 TIP3W6934 59.240 69.662 49.822 0.00 0.00 WT1 +ATOM 20088 H1 TIP3W6934 59.307 68.965 49.169 0.00 0.00 WT1 +ATOM 20089 H2 TIP3W6934 58.837 70.392 49.353 0.00 0.00 WT1 +ATOM 20090 OH2 TIP3W6935 15.109 59.641 66.665 0.00 0.00 WT1 +ATOM 20091 H1 TIP3W6935 14.429 59.063 67.012 0.00 0.00 WT1 +ATOM 20092 H2 TIP3W6935 14.652 60.458 66.466 0.00 0.00 WT1 +ATOM 20093 OH2 TIP3W6936 19.075 57.177 8.189 0.00 0.00 WT1 +ATOM 20094 H1 TIP3W6936 19.649 56.885 7.481 0.00 0.00 WT1 +ATOM 20095 H2 TIP3W6936 18.766 58.038 7.907 0.00 0.00 WT1 +ATOM 20096 OH2 TIP3W6937 26.365 3.230 47.271 0.00 0.00 WT1 +ATOM 20097 H1 TIP3W6937 26.855 2.801 46.570 0.00 0.00 WT1 +ATOM 20098 H2 TIP3W6937 25.608 3.618 46.832 0.00 0.00 WT1 +ATOM 20099 OH2 TIP3W6938 10.181 69.430 54.352 0.00 0.00 WT1 +ATOM 20100 H1 TIP3W6938 9.836 70.266 54.667 0.00 0.00 WT1 +ATOM 20101 H2 TIP3W6938 11.049 69.642 54.010 0.00 0.00 WT1 +ATOM 20102 OH2 TIP3W6940 46.749 62.241 17.157 0.00 0.00 WT1 +ATOM 20103 H1 TIP3W6940 46.563 62.954 17.767 0.00 0.00 WT1 +ATOM 20104 H2 TIP3W6940 47.391 62.607 16.548 0.00 0.00 WT1 +ATOM 20105 OH2 TIP3W6941 16.812 1.115 40.905 0.00 0.00 WT1 +ATOM 20106 H1 TIP3W6941 16.026 1.484 41.308 0.00 0.00 WT1 +ATOM 20107 H2 TIP3W6941 16.638 1.151 39.964 0.00 0.00 WT1 +ATOM 20108 OH2 TIP3W6942 32.696 10.867 42.316 0.00 0.00 WT1 +ATOM 20109 H1 TIP3W6942 33.450 10.278 42.343 0.00 0.00 WT1 +ATOM 20110 H2 TIP3W6942 32.437 10.884 41.395 0.00 0.00 WT1 +ATOM 20111 OH2 TIP3W6943 14.026 66.741 64.734 0.00 0.00 WT1 +ATOM 20112 H1 TIP3W6943 14.121 65.963 65.283 0.00 0.00 WT1 +ATOM 20113 H2 TIP3W6943 13.214 67.149 65.034 0.00 0.00 WT1 +ATOM 20114 OH2 TIP3W6944 53.034 27.779 7.104 0.00 0.00 WT1 +ATOM 20115 H1 TIP3W6944 53.459 28.561 7.457 0.00 0.00 WT1 +ATOM 20116 H2 TIP3W6944 53.617 27.060 7.346 0.00 0.00 WT1 +ATOM 20117 OH2 TIP3W6945 43.993 70.055 8.025 0.00 0.00 WT1 +ATOM 20118 H1 TIP3W6945 44.073 70.662 7.289 0.00 0.00 WT1 +ATOM 20119 H2 TIP3W6945 43.347 70.462 8.602 0.00 0.00 WT1 +ATOM 20120 OH2 TIP3W6946 68.628 27.746 24.775 0.00 0.00 WT1 +ATOM 20121 H1 TIP3W6946 68.875 27.693 23.852 0.00 0.00 WT1 +ATOM 20122 H2 TIP3W6946 69.203 28.419 25.139 0.00 0.00 WT1 +ATOM 20123 OH2 TIP3W6947 1.120 40.408 64.860 0.00 0.00 WT1 +ATOM 20124 H1 TIP3W6947 1.669 39.961 64.215 0.00 0.00 WT1 +ATOM 20125 H2 TIP3W6947 0.260 39.999 64.768 0.00 0.00 WT1 +ATOM 20126 OH2 TIP3W6948 32.312 5.060 17.902 0.00 0.00 WT1 +ATOM 20127 H1 TIP3W6948 31.878 5.879 17.664 0.00 0.00 WT1 +ATOM 20128 H2 TIP3W6948 33.237 5.293 17.982 0.00 0.00 WT1 +ATOM 20129 OH2 TIP3W6949 61.210 45.467 52.573 0.00 0.00 WT1 +ATOM 20130 H1 TIP3W6949 62.055 45.810 52.864 0.00 0.00 WT1 +ATOM 20131 H2 TIP3W6949 60.868 44.997 53.333 0.00 0.00 WT1 +ATOM 20132 OH2 TIP3W6950 62.161 25.141 52.991 0.00 0.00 WT1 +ATOM 20133 H1 TIP3W6950 61.687 24.319 53.118 0.00 0.00 WT1 +ATOM 20134 H2 TIP3W6950 61.506 25.745 52.643 0.00 0.00 WT1 +ATOM 20135 OH2 TIP3W6951 19.457 25.126 68.262 0.00 0.00 WT1 +ATOM 20136 H1 TIP3W6951 19.072 25.999 68.185 0.00 0.00 WT1 +ATOM 20137 H2 TIP3W6951 20.045 25.188 69.014 0.00 0.00 WT1 +ATOM 20138 OH2 TIP3W6952 42.110 39.871 58.132 0.00 0.00 WT1 +ATOM 20139 H1 TIP3W6952 42.198 38.956 58.402 0.00 0.00 WT1 +ATOM 20140 H2 TIP3W6952 42.904 40.295 58.458 0.00 0.00 WT1 +ATOM 20141 OH2 TIP3W6953 15.335 17.568 42.363 0.00 0.00 WT1 +ATOM 20142 H1 TIP3W6953 14.914 17.930 41.584 0.00 0.00 WT1 +ATOM 20143 H2 TIP3W6953 15.471 18.324 42.936 0.00 0.00 WT1 +ATOM 20144 OH2 TIP3W6954 4.975 3.356 10.521 0.00 0.00 WT1 +ATOM 20145 H1 TIP3W6954 4.384 4.071 10.758 0.00 0.00 WT1 +ATOM 20146 H2 TIP3W6954 5.401 3.654 9.717 0.00 0.00 WT1 +ATOM 20147 OH2 TIP3W6955 6.089 51.452 32.580 0.00 0.00 WT1 +ATOM 20148 H1 TIP3W6955 6.789 51.981 32.197 0.00 0.00 WT1 +ATOM 20149 H2 TIP3W6955 6.540 50.837 33.158 0.00 0.00 WT1 +ATOM 20150 OH2 TIP3W6956 21.596 28.033 53.233 0.00 0.00 WT1 +ATOM 20151 H1 TIP3W6956 22.296 27.868 52.601 0.00 0.00 WT1 +ATOM 20152 H2 TIP3W6956 21.394 28.963 53.130 0.00 0.00 WT1 +ATOM 20153 OH2 TIP3W6957 29.590 2.729 32.897 0.00 0.00 WT1 +ATOM 20154 H1 TIP3W6957 30.223 2.228 33.410 0.00 0.00 WT1 +ATOM 20155 H2 TIP3W6957 29.897 3.634 32.955 0.00 0.00 WT1 +ATOM 20156 OH2 TIP3W6958 46.233 66.875 55.477 0.00 0.00 WT1 +ATOM 20157 H1 TIP3W6958 45.844 66.652 54.631 0.00 0.00 WT1 +ATOM 20158 H2 TIP3W6958 47.144 66.589 55.404 0.00 0.00 WT1 +ATOM 20159 OH2 TIP3W6959 17.270 35.428 22.316 0.00 0.00 WT1 +ATOM 20160 H1 TIP3W6959 18.148 35.780 22.459 0.00 0.00 WT1 +ATOM 20161 H2 TIP3W6959 16.716 35.906 22.934 0.00 0.00 WT1 +ATOM 20162 OH2 TIP3W6960 57.701 5.075 63.591 0.00 0.00 WT1 +ATOM 20163 H1 TIP3W6960 56.893 5.527 63.349 0.00 0.00 WT1 +ATOM 20164 H2 TIP3W6960 58.377 5.488 63.053 0.00 0.00 WT1 +ATOM 20165 OH2 TIP3W6961 25.566 32.286 48.093 0.00 0.00 WT1 +ATOM 20166 H1 TIP3W6961 24.694 32.530 47.782 0.00 0.00 WT1 +ATOM 20167 H2 TIP3W6961 25.402 31.716 48.844 0.00 0.00 WT1 +ATOM 20168 OH2 TIP3W6963 38.611 29.836 7.318 0.00 0.00 WT1 +ATOM 20169 H1 TIP3W6963 39.124 30.126 6.564 0.00 0.00 WT1 +ATOM 20170 H2 TIP3W6963 37.996 29.197 6.958 0.00 0.00 WT1 +ATOM 20171 OH2 TIP3W6964 52.889 63.771 5.869 0.00 0.00 WT1 +ATOM 20172 H1 TIP3W6964 52.412 64.087 5.102 0.00 0.00 WT1 +ATOM 20173 H2 TIP3W6964 53.532 64.456 6.052 0.00 0.00 WT1 +ATOM 20174 OH2 TIP3W6965 7.944 38.681 53.483 0.00 0.00 WT1 +ATOM 20175 H1 TIP3W6965 8.843 38.671 53.812 0.00 0.00 WT1 +ATOM 20176 H2 TIP3W6965 8.012 39.062 52.608 0.00 0.00 WT1 +ATOM 20177 OH2 TIP3W6966 16.197 66.025 58.430 0.00 0.00 WT1 +ATOM 20178 H1 TIP3W6966 16.603 65.162 58.349 0.00 0.00 WT1 +ATOM 20179 H2 TIP3W6966 15.475 66.011 57.802 0.00 0.00 WT1 +ATOM 20180 OH2 TIP3W6969 58.473 45.190 2.414 0.00 0.00 WT1 +ATOM 20181 H1 TIP3W6969 59.236 45.740 2.238 0.00 0.00 WT1 +ATOM 20182 H2 TIP3W6969 58.071 45.578 3.192 0.00 0.00 WT1 +ATOM 20183 OH2 TIP3W6970 7.493 58.386 62.458 0.00 0.00 WT1 +ATOM 20184 H1 TIP3W6970 7.371 57.754 61.749 0.00 0.00 WT1 +ATOM 20185 H2 TIP3W6970 6.624 58.762 62.596 0.00 0.00 WT1 +ATOM 20186 OH2 TIP3W6971 23.328 6.857 20.554 0.00 0.00 WT1 +ATOM 20187 H1 TIP3W6971 22.804 7.640 20.723 0.00 0.00 WT1 +ATOM 20188 H2 TIP3W6971 22.836 6.378 19.887 0.00 0.00 WT1 +ATOM 20189 OH2 TIP3W6972 9.694 59.989 48.954 0.00 0.00 WT1 +ATOM 20190 H1 TIP3W6972 9.396 60.875 49.163 0.00 0.00 WT1 +ATOM 20191 H2 TIP3W6972 9.835 59.576 49.806 0.00 0.00 WT1 +ATOM 20192 OH2 TIP3W6973 55.607 54.151 22.935 0.00 0.00 WT1 +ATOM 20193 H1 TIP3W6973 56.164 53.550 23.430 0.00 0.00 WT1 +ATOM 20194 H2 TIP3W6973 54.720 53.812 23.058 0.00 0.00 WT1 +ATOM 20195 OH2 TIP3W6974 48.878 1.488 22.818 0.00 0.00 WT1 +ATOM 20196 H1 TIP3W6974 49.547 1.791 23.432 0.00 0.00 WT1 +ATOM 20197 H2 TIP3W6974 49.352 0.928 22.203 0.00 0.00 WT1 +ATOM 20198 OH2 TIP3W6975 2.846 64.493 38.355 0.00 0.00 WT1 +ATOM 20199 H1 TIP3W6975 2.202 64.200 38.999 0.00 0.00 WT1 +ATOM 20200 H2 TIP3W6975 2.323 64.863 37.644 0.00 0.00 WT1 +ATOM 20201 OH2 TIP3W6976 8.997 4.019 32.805 0.00 0.00 WT1 +ATOM 20202 H1 TIP3W6976 9.456 4.858 32.839 0.00 0.00 WT1 +ATOM 20203 H2 TIP3W6976 9.641 3.380 33.108 0.00 0.00 WT1 +ATOM 20204 OH2 TIP3W6977 24.666 8.477 39.994 0.00 0.00 WT1 +ATOM 20205 H1 TIP3W6977 25.374 8.088 39.480 0.00 0.00 WT1 +ATOM 20206 H2 TIP3W6977 23.865 8.155 39.581 0.00 0.00 WT1 +ATOM 20207 OH2 TIP3W6978 39.708 29.908 48.486 0.00 0.00 WT1 +ATOM 20208 H1 TIP3W6978 39.894 30.486 49.226 0.00 0.00 WT1 +ATOM 20209 H2 TIP3W6978 40.456 30.022 47.899 0.00 0.00 WT1 +ATOM 20210 OH2 TIP3W6980 34.105 5.392 46.009 0.00 0.00 WT1 +ATOM 20211 H1 TIP3W6980 33.921 4.471 46.192 0.00 0.00 WT1 +ATOM 20212 H2 TIP3W6980 34.211 5.431 45.059 0.00 0.00 WT1 +ATOM 20213 OH2 TIP3W6981 15.611 12.480 41.652 0.00 0.00 WT1 +ATOM 20214 H1 TIP3W6981 15.075 13.259 41.802 0.00 0.00 WT1 +ATOM 20215 H2 TIP3W6981 15.081 11.932 41.073 0.00 0.00 WT1 +ATOM 20216 OH2 TIP3W6983 54.988 54.198 12.649 0.00 0.00 WT1 +ATOM 20217 H1 TIP3W6983 55.334 54.377 13.523 0.00 0.00 WT1 +ATOM 20218 H2 TIP3W6983 54.111 53.846 12.806 0.00 0.00 WT1 +ATOM 20219 OH2 TIP3W6984 55.200 45.539 50.630 0.00 0.00 WT1 +ATOM 20220 H1 TIP3W6984 55.024 44.687 51.029 0.00 0.00 WT1 +ATOM 20221 H2 TIP3W6984 55.453 45.335 49.730 0.00 0.00 WT1 +ATOM 20222 OH2 TIP3W6985 46.857 58.614 8.405 0.00 0.00 WT1 +ATOM 20223 H1 TIP3W6985 47.417 59.129 8.985 0.00 0.00 WT1 +ATOM 20224 H2 TIP3W6985 46.096 59.174 8.247 0.00 0.00 WT1 +ATOM 20225 OH2 TIP3W6987 11.871 41.580 63.131 0.00 0.00 WT1 +ATOM 20226 H1 TIP3W6987 11.305 41.644 63.900 0.00 0.00 WT1 +ATOM 20227 H2 TIP3W6987 11.366 41.985 62.426 0.00 0.00 WT1 +ATOM 20228 OH2 TIP3W6988 46.133 45.607 31.745 0.00 0.00 WT1 +ATOM 20229 H1 TIP3W6988 46.674 46.370 31.541 0.00 0.00 WT1 +ATOM 20230 H2 TIP3W6988 46.555 45.210 32.507 0.00 0.00 WT1 +ATOM 20231 OH2 TIP3W6989 67.443 6.307 16.145 0.00 0.00 WT1 +ATOM 20232 H1 TIP3W6989 68.263 6.341 16.637 0.00 0.00 WT1 +ATOM 20233 H2 TIP3W6989 67.411 7.140 15.673 0.00 0.00 WT1 +ATOM 20234 OH2 TIP3W6990 68.532 36.197 69.319 0.00 0.00 WT1 +ATOM 20235 H1 TIP3W6990 67.590 36.178 69.489 0.00 0.00 WT1 +ATOM 20236 H2 TIP3W6990 68.678 37.032 68.875 0.00 0.00 WT1 +ATOM 20237 OH2 TIP3W6991 18.856 66.342 60.459 0.00 0.00 WT1 +ATOM 20238 H1 TIP3W6991 17.968 66.040 60.268 0.00 0.00 WT1 +ATOM 20239 H2 TIP3W6991 18.762 66.881 61.244 0.00 0.00 WT1 +ATOM 20240 OH2 TIP3W6992 31.880 49.189 18.321 0.00 0.00 WT1 +ATOM 20241 H1 TIP3W6992 32.439 48.692 18.917 0.00 0.00 WT1 +ATOM 20242 H2 TIP3W6992 31.844 50.066 18.701 0.00 0.00 WT1 +ATOM 20243 OH2 TIP3W6993 54.964 16.181 42.819 0.00 0.00 WT1 +ATOM 20244 H1 TIP3W6993 54.530 15.987 41.988 0.00 0.00 WT1 +ATOM 20245 H2 TIP3W6993 55.526 15.423 42.979 0.00 0.00 WT1 +ATOM 20246 OH2 TIP3W6994 63.081 6.013 50.255 0.00 0.00 WT1 +ATOM 20247 H1 TIP3W6994 62.750 5.642 49.437 0.00 0.00 WT1 +ATOM 20248 H2 TIP3W6994 63.744 6.647 49.980 0.00 0.00 WT1 +ATOM 20249 OH2 TIP3W6995 57.035 50.759 5.855 0.00 0.00 WT1 +ATOM 20250 H1 TIP3W6995 56.313 50.341 5.386 0.00 0.00 WT1 +ATOM 20251 H2 TIP3W6995 57.633 51.049 5.165 0.00 0.00 WT1 +ATOM 20252 OH2 TIP3W6996 31.051 69.589 12.540 0.00 0.00 WT1 +ATOM 20253 H1 TIP3W6996 30.885 70.492 12.271 0.00 0.00 WT1 +ATOM 20254 H2 TIP3W6996 31.986 69.566 12.740 0.00 0.00 WT1 +ATOM 20255 OH2 TIP3W6997 35.076 8.980 61.728 0.00 0.00 WT1 +ATOM 20256 H1 TIP3W6997 34.491 9.299 61.041 0.00 0.00 WT1 +ATOM 20257 H2 TIP3W6997 34.490 8.652 62.409 0.00 0.00 WT1 +ATOM 20258 OH2 TIP3W6998 5.129 69.321 19.346 0.00 0.00 WT1 +ATOM 20259 H1 TIP3W6998 6.055 69.226 19.125 0.00 0.00 WT1 +ATOM 20260 H2 TIP3W6998 5.018 70.256 19.516 0.00 0.00 WT1 +ATOM 20261 OH2 TIP3W6999 20.967 32.957 43.744 0.00 0.00 WT1 +ATOM 20262 H1 TIP3W6999 21.391 33.761 43.444 0.00 0.00 WT1 +ATOM 20263 H2 TIP3W6999 20.522 33.208 44.553 0.00 0.00 WT1 +ATOM 20264 OH2 TIP3W7000 66.622 6.874 59.268 0.00 0.00 WT1 +ATOM 20265 H1 TIP3W7000 66.090 7.665 59.186 0.00 0.00 WT1 +ATOM 20266 H2 TIP3W7000 66.981 6.735 58.392 0.00 0.00 WT1 +ATOM 20267 OH2 TIP3W7001 19.189 8.292 69.237 0.00 0.00 WT1 +ATOM 20268 H1 TIP3W7001 19.373 8.410 68.305 0.00 0.00 WT1 +ATOM 20269 H2 TIP3W7001 20.050 8.189 69.641 0.00 0.00 WT1 +ATOM 20270 OH2 TIP3W7002 56.507 35.449 62.328 0.00 0.00 WT1 +ATOM 20271 H1 TIP3W7002 56.329 34.527 62.516 0.00 0.00 WT1 +ATOM 20272 H2 TIP3W7002 56.932 35.777 63.121 0.00 0.00 WT1 +ATOM 20273 OH2 TIP3W7003 12.418 14.632 17.710 0.00 0.00 WT1 +ATOM 20274 H1 TIP3W7003 13.196 15.060 17.352 0.00 0.00 WT1 +ATOM 20275 H2 TIP3W7003 11.757 15.324 17.742 0.00 0.00 WT1 +ATOM 20276 OH2 TIP3W7004 13.725 29.857 52.562 0.00 0.00 WT1 +ATOM 20277 H1 TIP3W7004 13.113 29.930 53.294 0.00 0.00 WT1 +ATOM 20278 H2 TIP3W7004 13.769 28.918 52.379 0.00 0.00 WT1 +ATOM 20279 OH2 TIP3W7005 58.587 56.252 23.316 0.00 0.00 WT1 +ATOM 20280 H1 TIP3W7005 58.759 55.581 22.656 0.00 0.00 WT1 +ATOM 20281 H2 TIP3W7005 57.641 56.397 23.271 0.00 0.00 WT1 +ATOM 20282 OH2 TIP3W7006 3.891 27.342 15.573 0.00 0.00 WT1 +ATOM 20283 H1 TIP3W7006 4.787 27.306 15.909 0.00 0.00 WT1 +ATOM 20284 H2 TIP3W7006 3.342 27.378 16.356 0.00 0.00 WT1 +ATOM 20285 OH2 TIP3W7007 62.571 27.050 56.794 0.00 0.00 WT1 +ATOM 20286 H1 TIP3W7007 62.598 26.115 56.996 0.00 0.00 WT1 +ATOM 20287 H2 TIP3W7007 62.703 27.482 57.638 0.00 0.00 WT1 +ATOM 20288 OH2 TIP3W7008 57.324 25.907 15.548 0.00 0.00 WT1 +ATOM 20289 H1 TIP3W7008 57.288 26.137 16.477 0.00 0.00 WT1 +ATOM 20290 H2 TIP3W7008 56.410 25.770 15.299 0.00 0.00 WT1 +ATOM 20291 OH2 TIP3W7009 23.133 46.401 33.788 0.00 0.00 WT1 +ATOM 20292 H1 TIP3W7009 23.856 45.975 33.328 0.00 0.00 WT1 +ATOM 20293 H2 TIP3W7009 22.554 46.709 33.091 0.00 0.00 WT1 +ATOM 20294 OH2 TIP3W7010 47.481 40.300 56.412 0.00 0.00 WT1 +ATOM 20295 H1 TIP3W7010 48.128 39.680 56.748 0.00 0.00 WT1 +ATOM 20296 H2 TIP3W7010 47.853 41.162 56.602 0.00 0.00 WT1 +ATOM 20297 OH2 TIP3W7011 27.311 22.542 30.072 0.00 0.00 WT1 +ATOM 20298 H1 TIP3W7011 27.313 21.756 30.619 0.00 0.00 WT1 +ATOM 20299 H2 TIP3W7011 27.587 23.244 30.661 0.00 0.00 WT1 +ATOM 20300 OH2 TIP3W7012 66.548 25.260 57.895 0.00 0.00 WT1 +ATOM 20301 H1 TIP3W7012 66.490 25.177 56.943 0.00 0.00 WT1 +ATOM 20302 H2 TIP3W7012 65.644 25.181 58.198 0.00 0.00 WT1 +ATOM 20303 OH2 TIP3W7013 16.383 5.723 12.450 0.00 0.00 WT1 +ATOM 20304 H1 TIP3W7013 15.758 5.038 12.689 0.00 0.00 WT1 +ATOM 20305 H2 TIP3W7013 15.873 6.532 12.471 0.00 0.00 WT1 +ATOM 20306 OH2 TIP3W7014 25.062 1.900 18.439 0.00 0.00 WT1 +ATOM 20307 H1 TIP3W7014 25.349 1.000 18.280 0.00 0.00 WT1 +ATOM 20308 H2 TIP3W7014 25.418 2.399 17.704 0.00 0.00 WT1 +ATOM 20309 OH2 TIP3W7015 9.399 10.633 48.092 0.00 0.00 WT1 +ATOM 20310 H1 TIP3W7015 9.929 11.337 47.717 0.00 0.00 WT1 +ATOM 20311 H2 TIP3W7015 9.281 10.882 49.008 0.00 0.00 WT1 +ATOM 20312 OH2 TIP3W7016 10.758 38.428 57.211 0.00 0.00 WT1 +ATOM 20313 H1 TIP3W7016 10.341 37.796 57.797 0.00 0.00 WT1 +ATOM 20314 H2 TIP3W7016 11.458 38.816 57.736 0.00 0.00 WT1 +ATOM 20315 OH2 TIP3W7017 57.552 45.000 59.481 0.00 0.00 WT1 +ATOM 20316 H1 TIP3W7017 57.407 45.942 59.397 0.00 0.00 WT1 +ATOM 20317 H2 TIP3W7017 58.495 44.913 59.620 0.00 0.00 WT1 +ATOM 20318 OH2 TIP3W7018 67.252 46.324 0.585 0.00 0.00 WT1 +ATOM 20319 H1 TIP3W7018 66.660 47.063 0.729 0.00 0.00 WT1 +ATOM 20320 H2 TIP3W7018 67.420 46.331 -0.358 0.00 0.00 WT1 +ATOM 20321 OH2 TIP3W7019 20.211 25.867 27.772 0.00 0.00 WT1 +ATOM 20322 H1 TIP3W7019 20.568 25.038 28.091 0.00 0.00 WT1 +ATOM 20323 H2 TIP3W7019 19.378 25.963 28.234 0.00 0.00 WT1 +ATOM 20324 OH2 TIP3W7020 35.891 45.694 56.744 0.00 0.00 WT1 +ATOM 20325 H1 TIP3W7020 36.257 46.578 56.717 0.00 0.00 WT1 +ATOM 20326 H2 TIP3W7020 35.103 45.776 57.281 0.00 0.00 WT1 +ATOM 20327 OH2 TIP3W7021 12.754 20.664 8.280 0.00 0.00 WT1 +ATOM 20328 H1 TIP3W7021 13.352 21.202 8.799 0.00 0.00 WT1 +ATOM 20329 H2 TIP3W7021 12.023 20.480 8.870 0.00 0.00 WT1 +ATOM 20330 OH2 TIP3W7022 21.334 8.548 22.273 0.00 0.00 WT1 +ATOM 20331 H1 TIP3W7022 21.287 7.770 22.829 0.00 0.00 WT1 +ATOM 20332 H2 TIP3W7022 20.493 8.567 21.815 0.00 0.00 WT1 +ATOM 20333 OH2 TIP3W7023 6.547 14.325 46.728 0.00 0.00 WT1 +ATOM 20334 H1 TIP3W7023 7.450 14.321 46.412 0.00 0.00 WT1 +ATOM 20335 H2 TIP3W7023 6.047 14.735 46.022 0.00 0.00 WT1 +ATOM 20336 OH2 TIP3W7024 61.950 43.741 2.946 0.00 0.00 WT1 +ATOM 20337 H1 TIP3W7024 61.863 44.446 3.588 0.00 0.00 WT1 +ATOM 20338 H2 TIP3W7024 62.381 44.151 2.196 0.00 0.00 WT1 +ATOM 20339 OH2 TIP3W7025 34.125 53.699 54.913 0.00 0.00 WT1 +ATOM 20340 H1 TIP3W7025 34.602 53.788 55.738 0.00 0.00 WT1 +ATOM 20341 H2 TIP3W7025 33.206 53.826 55.151 0.00 0.00 WT1 +ATOM 20342 OH2 TIP3W7026 21.899 30.595 35.433 0.00 0.00 WT1 +ATOM 20343 H1 TIP3W7026 21.231 30.739 34.763 0.00 0.00 WT1 +ATOM 20344 H2 TIP3W7026 22.328 29.780 35.172 0.00 0.00 WT1 +ATOM 20345 OH2 TIP3W7027 38.853 40.486 69.622 0.00 0.00 WT1 +ATOM 20346 H1 TIP3W7027 38.227 41.210 69.614 0.00 0.00 WT1 +ATOM 20347 H2 TIP3W7027 38.552 39.917 70.330 0.00 0.00 WT1 +ATOM 20348 OH2 TIP3W7028 37.034 39.377 5.809 0.00 0.00 WT1 +ATOM 20349 H1 TIP3W7028 36.342 39.476 6.463 0.00 0.00 WT1 +ATOM 20350 H2 TIP3W7028 36.815 38.567 5.347 0.00 0.00 WT1 +ATOM 20351 OH2 TIP3W7029 59.000 18.238 27.318 0.00 0.00 WT1 +ATOM 20352 H1 TIP3W7029 59.179 18.261 28.258 0.00 0.00 WT1 +ATOM 20353 H2 TIP3W7029 59.764 18.652 26.918 0.00 0.00 WT1 +ATOM 20354 OH2 TIP3W7030 8.618 41.413 53.652 0.00 0.00 WT1 +ATOM 20355 H1 TIP3W7030 8.904 41.215 54.544 0.00 0.00 WT1 +ATOM 20356 H2 TIP3W7030 7.744 41.028 53.589 0.00 0.00 WT1 +ATOM 20357 OH2 TIP3W7031 52.708 63.527 34.065 0.00 0.00 WT1 +ATOM 20358 H1 TIP3W7031 52.204 62.860 33.599 0.00 0.00 WT1 +ATOM 20359 H2 TIP3W7031 53.422 63.043 34.479 0.00 0.00 WT1 +ATOM 20360 OH2 TIP3W7032 40.361 53.482 5.865 0.00 0.00 WT1 +ATOM 20361 H1 TIP3W7032 40.958 52.734 5.839 0.00 0.00 WT1 +ATOM 20362 H2 TIP3W7032 40.935 54.244 5.936 0.00 0.00 WT1 +ATOM 20363 OH2 TIP3W7033 28.657 64.352 47.147 0.00 0.00 WT1 +ATOM 20364 H1 TIP3W7033 28.824 64.216 46.214 0.00 0.00 WT1 +ATOM 20365 H2 TIP3W7033 28.980 63.554 47.567 0.00 0.00 WT1 +ATOM 20366 OH2 TIP3W7034 7.050 6.396 30.955 0.00 0.00 WT1 +ATOM 20367 H1 TIP3W7034 6.935 7.284 30.618 0.00 0.00 WT1 +ATOM 20368 H2 TIP3W7034 6.233 6.206 31.415 0.00 0.00 WT1 +ATOM 20369 OH2 TIP3W7036 53.064 70.411 22.612 0.00 0.00 WT1 +ATOM 20370 H1 TIP3W7036 52.910 70.058 23.488 0.00 0.00 WT1 +ATOM 20371 H2 TIP3W7036 53.945 70.784 22.655 0.00 0.00 WT1 +ATOM 20372 OH2 TIP3W7037 37.300 53.430 61.619 0.00 0.00 WT1 +ATOM 20373 H1 TIP3W7037 37.819 53.303 60.825 0.00 0.00 WT1 +ATOM 20374 H2 TIP3W7037 37.685 52.829 62.257 0.00 0.00 WT1 +ATOM 20375 OH2 TIP3W7038 68.102 70.453 46.461 0.00 0.00 WT1 +ATOM 20376 H1 TIP3W7038 67.750 69.710 45.972 0.00 0.00 WT1 +ATOM 20377 H2 TIP3W7038 67.727 71.222 46.032 0.00 0.00 WT1 +ATOM 20378 OH2 TIP3W7039 51.364 2.393 66.706 0.00 0.00 WT1 +ATOM 20379 H1 TIP3W7039 52.159 2.088 67.144 0.00 0.00 WT1 +ATOM 20380 H2 TIP3W7039 50.934 1.592 66.406 0.00 0.00 WT1 +ATOM 20381 OH2 TIP3W7040 12.263 25.436 70.157 0.00 0.00 WT1 +ATOM 20382 H1 TIP3W7040 12.471 26.356 70.319 0.00 0.00 WT1 +ATOM 20383 H2 TIP3W7040 11.381 25.450 69.787 0.00 0.00 WT1 +ATOM 20384 OH2 TIP3W7041 2.505 67.541 22.461 0.00 0.00 WT1 +ATOM 20385 H1 TIP3W7041 2.618 67.651 23.406 0.00 0.00 WT1 +ATOM 20386 H2 TIP3W7041 1.669 67.084 22.370 0.00 0.00 WT1 +ATOM 20387 OH2 TIP3W7042 10.708 18.463 20.815 0.00 0.00 WT1 +ATOM 20388 H1 TIP3W7042 11.216 18.476 20.004 0.00 0.00 WT1 +ATOM 20389 H2 TIP3W7042 11.312 18.790 21.482 0.00 0.00 WT1 +ATOM 20390 OH2 TIP3W7043 19.490 3.051 39.232 0.00 0.00 WT1 +ATOM 20391 H1 TIP3W7043 20.371 3.397 39.372 0.00 0.00 WT1 +ATOM 20392 H2 TIP3W7043 18.926 3.824 39.232 0.00 0.00 WT1 +ATOM 20393 OH2 TIP3W7044 46.800 18.866 69.490 0.00 0.00 WT1 +ATOM 20394 H1 TIP3W7044 46.461 19.639 69.039 0.00 0.00 WT1 +ATOM 20395 H2 TIP3W7044 47.577 18.618 68.989 0.00 0.00 WT1 +ATOM 20396 OH2 TIP3W7045 8.311 68.333 46.866 0.00 0.00 WT1 +ATOM 20397 H1 TIP3W7045 7.825 67.615 46.460 0.00 0.00 WT1 +ATOM 20398 H2 TIP3W7045 9.229 68.138 46.679 0.00 0.00 WT1 +ATOM 20399 OH2 TIP3W7046 1.759 60.005 33.852 0.00 0.00 WT1 +ATOM 20400 H1 TIP3W7046 1.893 59.399 33.123 0.00 0.00 WT1 +ATOM 20401 H2 TIP3W7046 2.642 60.265 34.114 0.00 0.00 WT1 +ATOM 20402 OH2 TIP3W7047 23.534 40.270 13.981 0.00 0.00 WT1 +ATOM 20403 H1 TIP3W7047 23.420 40.550 13.073 0.00 0.00 WT1 +ATOM 20404 H2 TIP3W7047 24.289 39.682 13.957 0.00 0.00 WT1 +ATOM 20405 OH2 TIP3W7048 35.487 45.449 69.139 0.00 0.00 WT1 +ATOM 20406 H1 TIP3W7048 36.320 45.700 69.537 0.00 0.00 WT1 +ATOM 20407 H2 TIP3W7048 34.994 46.268 69.076 0.00 0.00 WT1 +ATOM 20408 OH2 TIP3W7049 66.055 16.180 41.327 0.00 0.00 WT1 +ATOM 20409 H1 TIP3W7049 65.909 16.972 40.810 0.00 0.00 WT1 +ATOM 20410 H2 TIP3W7049 66.961 15.935 41.140 0.00 0.00 WT1 +ATOM 20411 OH2 TIP3W7050 52.273 36.351 0.703 0.00 0.00 WT1 +ATOM 20412 H1 TIP3W7050 51.491 36.628 1.180 0.00 0.00 WT1 +ATOM 20413 H2 TIP3W7050 52.900 36.116 1.386 0.00 0.00 WT1 +ATOM 20414 OH2 TIP3W7051 56.111 64.795 51.782 0.00 0.00 WT1 +ATOM 20415 H1 TIP3W7051 56.657 64.615 51.017 0.00 0.00 WT1 +ATOM 20416 H2 TIP3W7051 55.217 64.624 51.484 0.00 0.00 WT1 +ATOM 20417 OH2 TIP3W7052 3.100 43.843 29.926 0.00 0.00 WT1 +ATOM 20418 H1 TIP3W7052 3.490 43.532 29.109 0.00 0.00 WT1 +ATOM 20419 H2 TIP3W7052 3.137 44.797 29.860 0.00 0.00 WT1 +ATOM 20420 OH2 TIP3W7053 67.050 42.729 38.007 0.00 0.00 WT1 +ATOM 20421 H1 TIP3W7053 67.636 42.148 38.491 0.00 0.00 WT1 +ATOM 20422 H2 TIP3W7053 67.623 43.410 37.656 0.00 0.00 WT1 +ATOM 20423 OH2 TIP3W7054 33.436 24.137 38.335 0.00 0.00 WT1 +ATOM 20424 H1 TIP3W7054 33.057 24.220 39.210 0.00 0.00 WT1 +ATOM 20425 H2 TIP3W7054 34.067 23.421 38.414 0.00 0.00 WT1 +ATOM 20426 OH2 TIP3W7055 9.313 20.176 59.511 0.00 0.00 WT1 +ATOM 20427 H1 TIP3W7055 9.312 19.297 59.891 0.00 0.00 WT1 +ATOM 20428 H2 TIP3W7055 9.622 20.742 60.218 0.00 0.00 WT1 +ATOM 20429 OH2 TIP3W7056 65.394 39.669 62.186 0.00 0.00 WT1 +ATOM 20430 H1 TIP3W7056 65.648 40.407 61.632 0.00 0.00 WT1 +ATOM 20431 H2 TIP3W7056 65.010 39.035 61.580 0.00 0.00 WT1 +ATOM 20432 OH2 TIP3W7057 64.219 62.495 21.012 0.00 0.00 WT1 +ATOM 20433 H1 TIP3W7057 64.808 62.163 21.690 0.00 0.00 WT1 +ATOM 20434 H2 TIP3W7057 63.387 62.054 21.180 0.00 0.00 WT1 +ATOM 20435 OH2 TIP3W7058 37.154 19.622 39.268 0.00 0.00 WT1 +ATOM 20436 H1 TIP3W7058 36.755 19.969 38.470 0.00 0.00 WT1 +ATOM 20437 H2 TIP3W7058 38.081 19.524 39.050 0.00 0.00 WT1 +ATOM 20438 OH2 TIP3W7059 34.742 27.307 1.634 0.00 0.00 WT1 +ATOM 20439 H1 TIP3W7059 34.973 26.456 1.262 0.00 0.00 WT1 +ATOM 20440 H2 TIP3W7059 35.017 27.941 0.972 0.00 0.00 WT1 +ATOM 20441 OH2 TIP3W7060 64.107 31.845 12.086 0.00 0.00 WT1 +ATOM 20442 H1 TIP3W7060 63.971 31.067 11.546 0.00 0.00 WT1 +ATOM 20443 H2 TIP3W7060 64.002 32.579 11.481 0.00 0.00 WT1 +ATOM 20444 OH2 TIP3W7061 15.530 70.545 49.380 0.00 0.00 WT1 +ATOM 20445 H1 TIP3W7061 15.740 71.271 49.967 0.00 0.00 WT1 +ATOM 20446 H2 TIP3W7061 15.069 69.915 49.934 0.00 0.00 WT1 +ATOM 20447 OH2 TIP3W7063 8.481 32.524 27.401 0.00 0.00 WT1 +ATOM 20448 H1 TIP3W7063 8.582 32.931 28.262 0.00 0.00 WT1 +ATOM 20449 H2 TIP3W7063 7.536 32.506 27.253 0.00 0.00 WT1 +ATOM 20450 OH2 TIP3W7064 11.019 1.622 19.553 0.00 0.00 WT1 +ATOM 20451 H1 TIP3W7064 11.510 0.990 20.078 0.00 0.00 WT1 +ATOM 20452 H2 TIP3W7064 10.752 2.296 20.178 0.00 0.00 WT1 +ATOM 20453 OH2 TIP3W7065 60.591 10.032 52.882 0.00 0.00 WT1 +ATOM 20454 H1 TIP3W7065 60.861 10.404 53.722 0.00 0.00 WT1 +ATOM 20455 H2 TIP3W7065 60.380 9.120 53.081 0.00 0.00 WT1 +ATOM 20456 OH2 TIP3W7066 20.209 46.288 56.506 0.00 0.00 WT1 +ATOM 20457 H1 TIP3W7066 20.107 45.932 55.623 0.00 0.00 WT1 +ATOM 20458 H2 TIP3W7066 20.394 45.524 57.053 0.00 0.00 WT1 +ATOM 20459 OH2 TIP3W7067 5.115 63.036 46.735 0.00 0.00 WT1 +ATOM 20460 H1 TIP3W7067 5.662 62.252 46.790 0.00 0.00 WT1 +ATOM 20461 H2 TIP3W7067 5.429 63.494 45.955 0.00 0.00 WT1 +ATOM 20462 OH2 TIP3W7068 13.406 45.090 39.683 0.00 0.00 WT1 +ATOM 20463 H1 TIP3W7068 14.251 45.242 40.105 0.00 0.00 WT1 +ATOM 20464 H2 TIP3W7068 12.766 45.480 40.279 0.00 0.00 WT1 +ATOM 20465 OH2 TIP3W7069 32.777 70.276 29.090 0.00 0.00 WT1 +ATOM 20466 H1 TIP3W7069 32.585 69.349 28.946 0.00 0.00 WT1 +ATOM 20467 H2 TIP3W7069 32.964 70.339 30.027 0.00 0.00 WT1 +ATOM 20468 OH2 TIP3W7070 64.973 7.657 69.001 0.00 0.00 WT1 +ATOM 20469 H1 TIP3W7070 65.923 7.652 68.880 0.00 0.00 WT1 +ATOM 20470 H2 TIP3W7070 64.655 6.954 68.435 0.00 0.00 WT1 +ATOM 20471 OH2 TIP3W7071 39.840 26.795 7.921 0.00 0.00 WT1 +ATOM 20472 H1 TIP3W7071 39.699 27.659 8.308 0.00 0.00 WT1 +ATOM 20473 H2 TIP3W7071 39.991 26.218 8.670 0.00 0.00 WT1 +ATOM 20474 OH2 TIP3W7072 58.642 52.069 14.425 0.00 0.00 WT1 +ATOM 20475 H1 TIP3W7072 59.359 52.612 14.097 0.00 0.00 WT1 +ATOM 20476 H2 TIP3W7072 58.968 51.718 15.254 0.00 0.00 WT1 +ATOM 20477 OH2 TIP3W7073 26.334 62.134 16.178 0.00 0.00 WT1 +ATOM 20478 H1 TIP3W7073 25.630 62.424 15.598 0.00 0.00 WT1 +ATOM 20479 H2 TIP3W7073 26.222 61.185 16.236 0.00 0.00 WT1 +ATOM 20480 OH2 TIP3W7074 48.139 66.066 51.029 0.00 0.00 WT1 +ATOM 20481 H1 TIP3W7074 48.165 65.935 50.081 0.00 0.00 WT1 +ATOM 20482 H2 TIP3W7074 48.205 65.184 51.395 0.00 0.00 WT1 +ATOM 20483 OH2 TIP3W7075 40.986 41.365 55.035 0.00 0.00 WT1 +ATOM 20484 H1 TIP3W7075 40.277 41.764 54.530 0.00 0.00 WT1 +ATOM 20485 H2 TIP3W7075 41.746 41.404 54.455 0.00 0.00 WT1 +ATOM 20486 OH2 TIP3W7076 40.540 66.429 19.819 0.00 0.00 WT1 +ATOM 20487 H1 TIP3W7076 41.397 66.304 20.226 0.00 0.00 WT1 +ATOM 20488 H2 TIP3W7076 39.930 66.481 20.555 0.00 0.00 WT1 +ATOM 20489 OH2 TIP3W7077 26.219 37.485 11.714 0.00 0.00 WT1 +ATOM 20490 H1 TIP3W7077 26.357 38.219 12.314 0.00 0.00 WT1 +ATOM 20491 H2 TIP3W7077 25.518 37.778 11.133 0.00 0.00 WT1 +ATOM 20492 OH2 TIP3W7078 66.091 33.102 13.879 0.00 0.00 WT1 +ATOM 20493 H1 TIP3W7078 65.394 32.706 13.356 0.00 0.00 WT1 +ATOM 20494 H2 TIP3W7078 66.535 32.359 14.289 0.00 0.00 WT1 +ATOM 20495 OH2 TIP3W7079 13.872 19.077 51.593 0.00 0.00 WT1 +ATOM 20496 H1 TIP3W7079 13.616 18.170 51.428 0.00 0.00 WT1 +ATOM 20497 H2 TIP3W7079 13.203 19.600 51.151 0.00 0.00 WT1 +ATOM 20498 OH2 TIP3W7080 40.433 2.052 28.271 0.00 0.00 WT1 +ATOM 20499 H1 TIP3W7080 40.933 1.253 28.102 0.00 0.00 WT1 +ATOM 20500 H2 TIP3W7080 40.217 2.388 27.402 0.00 0.00 WT1 +ATOM 20501 OH2 TIP3W7081 28.781 58.141 1.432 0.00 0.00 WT1 +ATOM 20502 H1 TIP3W7081 28.528 58.239 0.514 0.00 0.00 WT1 +ATOM 20503 H2 TIP3W7081 28.240 58.778 1.899 0.00 0.00 WT1 +ATOM 20504 OH2 TIP3W7082 66.174 45.211 42.315 0.00 0.00 WT1 +ATOM 20505 H1 TIP3W7082 65.247 45.158 42.082 0.00 0.00 WT1 +ATOM 20506 H2 TIP3W7082 66.621 45.373 41.484 0.00 0.00 WT1 +ATOM 20507 OH2 TIP3W7083 21.331 60.985 42.734 0.00 0.00 WT1 +ATOM 20508 H1 TIP3W7083 20.713 61.072 43.459 0.00 0.00 WT1 +ATOM 20509 H2 TIP3W7083 20.779 60.892 41.958 0.00 0.00 WT1 +ATOM 20510 OH2 TIP3W7084 51.242 9.575 40.435 0.00 0.00 WT1 +ATOM 20511 H1 TIP3W7084 51.224 10.464 40.790 0.00 0.00 WT1 +ATOM 20512 H2 TIP3W7084 50.377 9.455 40.043 0.00 0.00 WT1 +ATOM 20513 OH2 TIP3W7085 41.432 6.761 6.285 0.00 0.00 WT1 +ATOM 20514 H1 TIP3W7085 41.525 6.773 5.332 0.00 0.00 WT1 +ATOM 20515 H2 TIP3W7085 40.751 6.109 6.452 0.00 0.00 WT1 +ATOM 20516 OH2 TIP3W7086 40.070 41.550 9.266 0.00 0.00 WT1 +ATOM 20517 H1 TIP3W7086 39.473 41.007 8.752 0.00 0.00 WT1 +ATOM 20518 H2 TIP3W7086 39.498 42.157 9.736 0.00 0.00 WT1 +ATOM 20519 OH2 TIP3W7087 60.752 61.054 10.893 0.00 0.00 WT1 +ATOM 20520 H1 TIP3W7087 59.815 60.950 10.725 0.00 0.00 WT1 +ATOM 20521 H2 TIP3W7087 60.820 61.882 11.369 0.00 0.00 WT1 +ATOM 20522 OH2 TIP3W7088 6.181 68.433 2.986 0.00 0.00 WT1 +ATOM 20523 H1 TIP3W7088 6.262 67.487 2.860 0.00 0.00 WT1 +ATOM 20524 H2 TIP3W7088 5.245 68.608 2.889 0.00 0.00 WT1 +ATOM 20525 OH2 TIP3W7089 55.878 11.001 20.688 0.00 0.00 WT1 +ATOM 20526 H1 TIP3W7089 56.352 11.644 21.216 0.00 0.00 WT1 +ATOM 20527 H2 TIP3W7089 55.454 10.430 21.329 0.00 0.00 WT1 +ATOM 20528 OH2 TIP3W7090 24.122 22.202 54.043 0.00 0.00 WT1 +ATOM 20529 H1 TIP3W7090 24.024 22.733 54.833 0.00 0.00 WT1 +ATOM 20530 H2 TIP3W7090 23.450 21.526 54.123 0.00 0.00 WT1 +ATOM 20531 OH2 TIP3W7091 20.473 42.620 49.048 0.00 0.00 WT1 +ATOM 20532 H1 TIP3W7091 21.231 42.676 49.630 0.00 0.00 WT1 +ATOM 20533 H2 TIP3W7091 19.905 41.966 49.456 0.00 0.00 WT1 +ATOM 20534 OH2 TIP3W7092 39.537 52.580 47.063 0.00 0.00 WT1 +ATOM 20535 H1 TIP3W7092 38.714 53.005 47.304 0.00 0.00 WT1 +ATOM 20536 H2 TIP3W7092 39.477 52.461 46.115 0.00 0.00 WT1 +ATOM 20537 OH2 TIP3W7093 32.282 21.875 24.867 0.00 0.00 WT1 +ATOM 20538 H1 TIP3W7093 32.684 21.735 24.009 0.00 0.00 WT1 +ATOM 20539 H2 TIP3W7093 32.463 22.793 25.070 0.00 0.00 WT1 +ATOM 20540 OH2 TIP3W7094 70.059 29.421 26.627 0.00 0.00 WT1 +ATOM 20541 H1 TIP3W7094 70.049 30.130 27.269 0.00 0.00 WT1 +ATOM 20542 H2 TIP3W7094 70.917 29.489 26.208 0.00 0.00 WT1 +ATOM 20543 OH2 TIP3W7095 55.737 33.953 18.432 0.00 0.00 WT1 +ATOM 20544 H1 TIP3W7095 54.929 34.443 18.281 0.00 0.00 WT1 +ATOM 20545 H2 TIP3W7095 56.411 34.625 18.532 0.00 0.00 WT1 +ATOM 20546 OH2 TIP3W7096 51.680 59.017 42.444 0.00 0.00 WT1 +ATOM 20547 H1 TIP3W7096 51.415 59.935 42.511 0.00 0.00 WT1 +ATOM 20548 H2 TIP3W7096 52.223 58.868 43.218 0.00 0.00 WT1 +ATOM 20549 OH2 TIP3W7097 57.362 58.007 50.498 0.00 0.00 WT1 +ATOM 20550 H1 TIP3W7097 57.727 58.810 50.870 0.00 0.00 WT1 +ATOM 20551 H2 TIP3W7097 56.454 58.228 50.291 0.00 0.00 WT1 +ATOM 20552 OH2 TIP3W7098 63.849 13.765 67.226 0.00 0.00 WT1 +ATOM 20553 H1 TIP3W7098 64.623 14.311 67.363 0.00 0.00 WT1 +ATOM 20554 H2 TIP3W7098 64.033 13.286 66.418 0.00 0.00 WT1 +ATOM 20555 OH2 TIP3W7101 35.760 51.322 24.952 0.00 0.00 WT1 +ATOM 20556 H1 TIP3W7101 36.282 51.499 25.735 0.00 0.00 WT1 +ATOM 20557 H2 TIP3W7101 35.080 50.717 25.248 0.00 0.00 WT1 +ATOM 20558 OH2 TIP3W7102 65.438 49.752 14.137 0.00 0.00 WT1 +ATOM 20559 H1 TIP3W7102 65.902 50.168 13.411 0.00 0.00 WT1 +ATOM 20560 H2 TIP3W7102 65.966 49.958 14.909 0.00 0.00 WT1 +ATOM 20561 OH2 TIP3W7103 61.188 4.676 41.236 0.00 0.00 WT1 +ATOM 20562 H1 TIP3W7103 60.869 5.488 41.630 0.00 0.00 WT1 +ATOM 20563 H2 TIP3W7103 60.426 4.313 40.785 0.00 0.00 WT1 +ATOM 20564 OH2 TIP3W7104 69.439 54.011 2.051 0.00 0.00 WT1 +ATOM 20565 H1 TIP3W7104 69.191 53.828 1.145 0.00 0.00 WT1 +ATOM 20566 H2 TIP3W7104 70.174 53.422 2.222 0.00 0.00 WT1 +ATOM 20567 OH2 TIP3W7105 46.304 47.280 44.088 0.00 0.00 WT1 +ATOM 20568 H1 TIP3W7105 45.488 47.618 43.721 0.00 0.00 WT1 +ATOM 20569 H2 TIP3W7105 46.026 46.633 44.736 0.00 0.00 WT1 +ATOM 20570 OH2 TIP3W7106 55.748 58.774 66.533 0.00 0.00 WT1 +ATOM 20571 H1 TIP3W7106 56.373 58.085 66.307 0.00 0.00 WT1 +ATOM 20572 H2 TIP3W7106 55.042 58.317 66.990 0.00 0.00 WT1 +ATOM 20573 OH2 TIP3W7107 9.647 6.200 43.759 0.00 0.00 WT1 +ATOM 20574 H1 TIP3W7107 10.271 5.725 44.307 0.00 0.00 WT1 +ATOM 20575 H2 TIP3W7107 8.896 5.612 43.684 0.00 0.00 WT1 +ATOM 20576 OH2 TIP3W7108 35.166 44.314 1.933 0.00 0.00 WT1 +ATOM 20577 H1 TIP3W7108 34.576 43.588 2.139 0.00 0.00 WT1 +ATOM 20578 H2 TIP3W7108 35.161 44.363 0.977 0.00 0.00 WT1 +ATOM 20579 OH2 TIP3W7109 5.853 43.118 18.547 0.00 0.00 WT1 +ATOM 20580 H1 TIP3W7109 5.062 43.191 18.012 0.00 0.00 WT1 +ATOM 20581 H2 TIP3W7109 6.552 42.938 17.918 0.00 0.00 WT1 +ATOM 20582 OH2 TIP3W7110 66.055 48.339 60.199 0.00 0.00 WT1 +ATOM 20583 H1 TIP3W7110 66.920 48.327 59.789 0.00 0.00 WT1 +ATOM 20584 H2 TIP3W7110 65.518 48.870 59.611 0.00 0.00 WT1 +ATOM 20585 OH2 TIP3W7111 33.861 61.897 46.938 0.00 0.00 WT1 +ATOM 20586 H1 TIP3W7111 34.039 62.522 47.641 0.00 0.00 WT1 +ATOM 20587 H2 TIP3W7111 33.970 62.404 46.133 0.00 0.00 WT1 +ATOM 20588 OH2 TIP3W7113 3.447 34.476 4.098 0.00 0.00 WT1 +ATOM 20589 H1 TIP3W7113 2.592 34.539 3.673 0.00 0.00 WT1 +ATOM 20590 H2 TIP3W7113 3.891 33.762 3.639 0.00 0.00 WT1 +ATOM 20591 OH2 TIP3W7114 1.212 61.893 39.236 0.00 0.00 WT1 +ATOM 20592 H1 TIP3W7114 0.905 61.045 39.555 0.00 0.00 WT1 +ATOM 20593 H2 TIP3W7114 0.633 62.531 39.654 0.00 0.00 WT1 +ATOM 20594 OH2 TIP3W7115 4.493 55.911 30.444 0.00 0.00 WT1 +ATOM 20595 H1 TIP3W7115 4.331 55.064 30.858 0.00 0.00 WT1 +ATOM 20596 H2 TIP3W7115 5.392 56.131 30.690 0.00 0.00 WT1 +ATOM 20597 OH2 TIP3W7116 32.609 69.188 37.307 0.00 0.00 WT1 +ATOM 20598 H1 TIP3W7116 33.445 69.242 37.770 0.00 0.00 WT1 +ATOM 20599 H2 TIP3W7116 32.632 68.337 36.869 0.00 0.00 WT1 +ATOM 20600 OH2 TIP3W7117 45.848 17.847 58.817 0.00 0.00 WT1 +ATOM 20601 H1 TIP3W7117 45.960 18.084 59.738 0.00 0.00 WT1 +ATOM 20602 H2 TIP3W7117 45.669 16.907 58.831 0.00 0.00 WT1 +ATOM 20603 OH2 TIP3W7118 35.304 65.644 55.519 0.00 0.00 WT1 +ATOM 20604 H1 TIP3W7118 34.939 66.379 56.012 0.00 0.00 WT1 +ATOM 20605 H2 TIP3W7118 35.491 64.980 56.183 0.00 0.00 WT1 +ATOM 20606 OH2 TIP3W7119 46.620 65.019 17.825 0.00 0.00 WT1 +ATOM 20607 H1 TIP3W7119 45.688 65.231 17.775 0.00 0.00 WT1 +ATOM 20608 H2 TIP3W7119 47.022 65.796 18.214 0.00 0.00 WT1 +ATOM 20609 OH2 TIP3W7120 40.267 14.001 11.360 0.00 0.00 WT1 +ATOM 20610 H1 TIP3W7120 39.808 13.174 11.212 0.00 0.00 WT1 +ATOM 20611 H2 TIP3W7120 40.530 14.289 10.486 0.00 0.00 WT1 +ATOM 20612 OH2 TIP3W7121 27.610 25.851 68.505 0.00 0.00 WT1 +ATOM 20613 H1 TIP3W7121 27.589 24.936 68.786 0.00 0.00 WT1 +ATOM 20614 H2 TIP3W7121 26.795 26.224 68.841 0.00 0.00 WT1 +ATOM 20615 OH2 TIP3W7122 2.113 36.687 47.361 0.00 0.00 WT1 +ATOM 20616 H1 TIP3W7122 1.308 37.176 47.187 0.00 0.00 WT1 +ATOM 20617 H2 TIP3W7122 2.349 36.306 46.515 0.00 0.00 WT1 +ATOM 20618 OH2 TIP3W7123 68.063 17.184 53.309 0.00 0.00 WT1 +ATOM 20619 H1 TIP3W7123 68.655 17.425 54.022 0.00 0.00 WT1 +ATOM 20620 H2 TIP3W7123 67.257 17.666 53.493 0.00 0.00 WT1 +ATOM 20621 OH2 TIP3W7124 61.826 4.521 48.034 0.00 0.00 WT1 +ATOM 20622 H1 TIP3W7124 60.974 4.091 48.100 0.00 0.00 WT1 +ATOM 20623 H2 TIP3W7124 62.260 4.083 47.302 0.00 0.00 WT1 +ATOM 20624 OH2 TIP3W7126 39.463 63.839 14.833 0.00 0.00 WT1 +ATOM 20625 H1 TIP3W7126 38.770 64.283 15.321 0.00 0.00 WT1 +ATOM 20626 H2 TIP3W7126 39.213 62.915 14.848 0.00 0.00 WT1 +ATOM 20627 OH2 TIP3W7127 46.216 24.441 64.954 0.00 0.00 WT1 +ATOM 20628 H1 TIP3W7127 46.781 24.136 64.244 0.00 0.00 WT1 +ATOM 20629 H2 TIP3W7127 46.789 24.472 65.720 0.00 0.00 WT1 +ATOM 20630 OH2 TIP3W7128 22.691 62.584 31.673 0.00 0.00 WT1 +ATOM 20631 H1 TIP3W7128 21.947 62.722 32.259 0.00 0.00 WT1 +ATOM 20632 H2 TIP3W7128 23.221 63.375 31.768 0.00 0.00 WT1 +ATOM 20633 OH2 TIP3W7129 21.103 32.287 54.748 0.00 0.00 WT1 +ATOM 20634 H1 TIP3W7129 20.739 33.167 54.843 0.00 0.00 WT1 +ATOM 20635 H2 TIP3W7129 21.221 32.178 53.804 0.00 0.00 WT1 +ATOM 20636 OH2 TIP3W7130 23.664 31.445 12.116 0.00 0.00 WT1 +ATOM 20637 H1 TIP3W7130 23.870 32.238 11.622 0.00 0.00 WT1 +ATOM 20638 H2 TIP3W7130 24.172 30.757 11.688 0.00 0.00 WT1 +ATOM 20639 OH2 TIP3W7131 58.950 26.796 35.570 0.00 0.00 WT1 +ATOM 20640 H1 TIP3W7131 59.677 26.523 36.130 0.00 0.00 WT1 +ATOM 20641 H2 TIP3W7131 59.320 26.808 34.687 0.00 0.00 WT1 +ATOM 20642 OH2 TIP3W7132 41.830 45.387 0.513 0.00 0.00 WT1 +ATOM 20643 H1 TIP3W7132 42.560 45.623 -0.060 0.00 0.00 WT1 +ATOM 20644 H2 TIP3W7132 41.430 46.225 0.748 0.00 0.00 WT1 +ATOM 20645 OH2 TIP3W7133 9.467 51.222 8.829 0.00 0.00 WT1 +ATOM 20646 H1 TIP3W7133 9.728 52.143 8.822 0.00 0.00 WT1 +ATOM 20647 H2 TIP3W7133 8.856 51.140 8.097 0.00 0.00 WT1 +ATOM 20648 OH2 TIP3W7134 66.464 60.434 8.313 0.00 0.00 WT1 +ATOM 20649 H1 TIP3W7134 66.712 61.345 8.476 0.00 0.00 WT1 +ATOM 20650 H2 TIP3W7134 66.732 60.271 7.409 0.00 0.00 WT1 +ATOM 20651 OH2 TIP3W7135 28.702 17.894 33.289 0.00 0.00 WT1 +ATOM 20652 H1 TIP3W7135 28.811 17.387 34.094 0.00 0.00 WT1 +ATOM 20653 H2 TIP3W7135 29.483 18.446 33.245 0.00 0.00 WT1 +ATOM 20654 OH2 TIP3W7136 14.304 44.329 6.247 0.00 0.00 WT1 +ATOM 20655 H1 TIP3W7136 14.038 44.986 5.603 0.00 0.00 WT1 +ATOM 20656 H2 TIP3W7136 15.250 44.448 6.334 0.00 0.00 WT1 +ATOM 20657 OH2 TIP3W7137 58.038 46.309 42.060 0.00 0.00 WT1 +ATOM 20658 H1 TIP3W7137 58.618 47.053 41.897 0.00 0.00 WT1 +ATOM 20659 H2 TIP3W7137 58.189 46.083 42.978 0.00 0.00 WT1 +ATOM 20660 OH2 TIP3W7138 57.484 41.118 50.162 0.00 0.00 WT1 +ATOM 20661 H1 TIP3W7138 57.522 41.456 51.057 0.00 0.00 WT1 +ATOM 20662 H2 TIP3W7138 57.351 40.176 50.266 0.00 0.00 WT1 +ATOM 20663 OH2 TIP3W7139 26.344 6.276 21.434 0.00 0.00 WT1 +ATOM 20664 H1 TIP3W7139 25.926 6.024 20.611 0.00 0.00 WT1 +ATOM 20665 H2 TIP3W7139 25.618 6.524 22.006 0.00 0.00 WT1 +ATOM 20666 OH2 TIP3W7140 56.381 54.467 54.767 0.00 0.00 WT1 +ATOM 20667 H1 TIP3W7140 56.070 54.746 55.628 0.00 0.00 WT1 +ATOM 20668 H2 TIP3W7140 56.743 55.260 54.373 0.00 0.00 WT1 +ATOM 20669 OH2 TIP3W7141 28.708 43.847 1.881 0.00 0.00 WT1 +ATOM 20670 H1 TIP3W7141 27.905 44.314 2.114 0.00 0.00 WT1 +ATOM 20671 H2 TIP3W7141 28.440 43.237 1.194 0.00 0.00 WT1 +ATOM 20672 OH2 TIP3W7142 14.076 9.367 27.012 0.00 0.00 WT1 +ATOM 20673 H1 TIP3W7142 14.110 10.323 27.056 0.00 0.00 WT1 +ATOM 20674 H2 TIP3W7142 13.251 9.177 26.565 0.00 0.00 WT1 +ATOM 20675 OH2 TIP3W7143 69.316 50.593 6.865 0.00 0.00 WT1 +ATOM 20676 H1 TIP3W7143 69.669 50.025 7.550 0.00 0.00 WT1 +ATOM 20677 H2 TIP3W7143 69.706 51.450 7.040 0.00 0.00 WT1 +ATOM 20678 OH2 TIP3W7144 18.346 1.955 2.403 0.00 0.00 WT1 +ATOM 20679 H1 TIP3W7144 17.676 1.276 2.322 0.00 0.00 WT1 +ATOM 20680 H2 TIP3W7144 18.392 2.351 1.533 0.00 0.00 WT1 +ATOM 20681 OH2 TIP3W7145 28.412 45.370 50.466 0.00 0.00 WT1 +ATOM 20682 H1 TIP3W7145 29.361 45.446 50.564 0.00 0.00 WT1 +ATOM 20683 H2 TIP3W7145 28.274 44.481 50.139 0.00 0.00 WT1 +ATOM 20684 OH2 TIP3W7146 42.662 0.751 33.435 0.00 0.00 WT1 +ATOM 20685 H1 TIP3W7146 42.108 1.491 33.188 0.00 0.00 WT1 +ATOM 20686 H2 TIP3W7146 43.553 1.044 33.245 0.00 0.00 WT1 +ATOM 20687 OH2 TIP3W7147 21.900 13.838 65.398 0.00 0.00 WT1 +ATOM 20688 H1 TIP3W7147 22.311 12.989 65.235 0.00 0.00 WT1 +ATOM 20689 H2 TIP3W7147 21.130 13.845 64.830 0.00 0.00 WT1 +ATOM 20690 OH2 TIP3W7148 34.343 2.948 21.686 0.00 0.00 WT1 +ATOM 20691 H1 TIP3W7148 34.401 3.257 22.590 0.00 0.00 WT1 +ATOM 20692 H2 TIP3W7148 33.543 2.423 21.663 0.00 0.00 WT1 +ATOM 20693 OH2 TIP3W7149 32.987 35.780 57.159 0.00 0.00 WT1 +ATOM 20694 H1 TIP3W7149 33.146 36.671 56.846 0.00 0.00 WT1 +ATOM 20695 H2 TIP3W7149 33.444 35.220 56.532 0.00 0.00 WT1 +ATOM 20696 OH2 TIP3W7150 1.770 22.423 31.985 0.00 0.00 WT1 +ATOM 20697 H1 TIP3W7150 2.105 21.823 31.320 0.00 0.00 WT1 +ATOM 20698 H2 TIP3W7150 1.553 21.861 32.729 0.00 0.00 WT1 +ATOM 20699 OH2 TIP3W7151 41.678 30.850 58.542 0.00 0.00 WT1 +ATOM 20700 H1 TIP3W7151 41.824 31.701 58.955 0.00 0.00 WT1 +ATOM 20701 H2 TIP3W7151 40.775 30.625 58.765 0.00 0.00 WT1 +ATOM 20702 OH2 TIP3W7152 67.875 23.363 17.130 0.00 0.00 WT1 +ATOM 20703 H1 TIP3W7152 68.551 23.048 16.530 0.00 0.00 WT1 +ATOM 20704 H2 TIP3W7152 67.938 24.317 17.083 0.00 0.00 WT1 +ATOM 20705 OH2 TIP3W7153 54.368 8.329 54.190 0.00 0.00 WT1 +ATOM 20706 H1 TIP3W7153 55.318 8.280 54.290 0.00 0.00 WT1 +ATOM 20707 H2 TIP3W7153 54.030 7.665 54.791 0.00 0.00 WT1 +ATOM 20708 OH2 TIP3W7154 24.332 38.069 41.083 0.00 0.00 WT1 +ATOM 20709 H1 TIP3W7154 23.790 38.544 41.713 0.00 0.00 WT1 +ATOM 20710 H2 TIP3W7154 25.148 38.567 41.045 0.00 0.00 WT1 +ATOM 20711 OH2 TIP3W7155 7.567 53.748 22.790 0.00 0.00 WT1 +ATOM 20712 H1 TIP3W7155 8.122 52.999 23.010 0.00 0.00 WT1 +ATOM 20713 H2 TIP3W7155 7.305 53.593 21.882 0.00 0.00 WT1 +ATOM 20714 OH2 TIP3W7156 69.223 28.360 19.905 0.00 0.00 WT1 +ATOM 20715 H1 TIP3W7156 69.370 27.445 19.666 0.00 0.00 WT1 +ATOM 20716 H2 TIP3W7156 68.375 28.577 19.517 0.00 0.00 WT1 +ATOM 20717 OH2 TIP3W7157 63.854 56.788 34.178 0.00 0.00 WT1 +ATOM 20718 H1 TIP3W7157 63.969 56.152 33.472 0.00 0.00 WT1 +ATOM 20719 H2 TIP3W7157 64.745 57.025 34.435 0.00 0.00 WT1 +ATOM 20720 OH2 TIP3W7158 27.169 30.224 68.490 0.00 0.00 WT1 +ATOM 20721 H1 TIP3W7158 27.913 30.607 68.027 0.00 0.00 WT1 +ATOM 20722 H2 TIP3W7158 26.406 30.686 68.143 0.00 0.00 WT1 +ATOM 20723 OH2 TIP3W7159 23.750 39.851 44.569 0.00 0.00 WT1 +ATOM 20724 H1 TIP3W7159 23.339 39.113 45.018 0.00 0.00 WT1 +ATOM 20725 H2 TIP3W7159 23.165 40.043 43.836 0.00 0.00 WT1 +ATOM 20726 OH2 TIP3W7160 3.708 9.242 21.536 0.00 0.00 WT1 +ATOM 20727 H1 TIP3W7160 3.938 10.108 21.197 0.00 0.00 WT1 +ATOM 20728 H2 TIP3W7160 4.516 8.734 21.465 0.00 0.00 WT1 +ATOM 20729 OH2 TIP3W7161 30.236 63.062 53.963 0.00 0.00 WT1 +ATOM 20730 H1 TIP3W7161 29.976 63.308 53.075 0.00 0.00 WT1 +ATOM 20731 H2 TIP3W7161 31.016 62.520 53.843 0.00 0.00 WT1 +ATOM 20732 OH2 TIP3W7162 36.799 52.975 51.606 0.00 0.00 WT1 +ATOM 20733 H1 TIP3W7162 36.633 52.402 52.354 0.00 0.00 WT1 +ATOM 20734 H2 TIP3W7162 37.742 52.908 51.456 0.00 0.00 WT1 +ATOM 20735 OH2 TIP3W7163 11.414 19.665 26.577 0.00 0.00 WT1 +ATOM 20736 H1 TIP3W7163 10.542 19.407 26.280 0.00 0.00 WT1 +ATOM 20737 H2 TIP3W7163 11.354 20.612 26.703 0.00 0.00 WT1 +ATOM 20738 OH2 TIP3W7164 16.553 36.974 57.781 0.00 0.00 WT1 +ATOM 20739 H1 TIP3W7164 16.755 37.097 58.709 0.00 0.00 WT1 +ATOM 20740 H2 TIP3W7164 16.996 37.700 57.341 0.00 0.00 WT1 +ATOM 20741 OH2 TIP3W7165 6.855 65.550 25.451 0.00 0.00 WT1 +ATOM 20742 H1 TIP3W7165 7.063 64.753 24.961 0.00 0.00 WT1 +ATOM 20743 H2 TIP3W7165 6.107 65.308 25.997 0.00 0.00 WT1 +ATOM 20744 OH2 TIP3W7166 47.696 23.232 41.190 0.00 0.00 WT1 +ATOM 20745 H1 TIP3W7166 48.001 22.441 41.634 0.00 0.00 WT1 +ATOM 20746 H2 TIP3W7166 47.168 22.908 40.460 0.00 0.00 WT1 +ATOM 20747 OH2 TIP3W7167 33.969 49.051 46.301 0.00 0.00 WT1 +ATOM 20748 H1 TIP3W7167 33.375 48.941 47.043 0.00 0.00 WT1 +ATOM 20749 H2 TIP3W7167 33.974 49.994 46.136 0.00 0.00 WT1 +ATOM 20750 OH2 TIP3W7168 29.039 15.163 27.844 0.00 0.00 WT1 +ATOM 20751 H1 TIP3W7168 29.400 14.707 28.604 0.00 0.00 WT1 +ATOM 20752 H2 TIP3W7168 28.201 15.511 28.149 0.00 0.00 WT1 +ATOM 20753 OH2 TIP3W7169 23.691 8.222 66.856 0.00 0.00 WT1 +ATOM 20754 H1 TIP3W7169 24.066 7.662 67.536 0.00 0.00 WT1 +ATOM 20755 H2 TIP3W7169 24.450 8.570 66.387 0.00 0.00 WT1 +ATOM 20756 OH2 TIP3W7170 11.654 7.654 39.933 0.00 0.00 WT1 +ATOM 20757 H1 TIP3W7170 12.340 7.120 39.531 0.00 0.00 WT1 +ATOM 20758 H2 TIP3W7170 11.731 8.506 39.502 0.00 0.00 WT1 +ATOM 20759 OH2 TIP3W7171 29.525 41.506 3.256 0.00 0.00 WT1 +ATOM 20760 H1 TIP3W7171 29.243 42.318 2.834 0.00 0.00 WT1 +ATOM 20761 H2 TIP3W7171 28.795 41.268 3.828 0.00 0.00 WT1 +ATOM 20762 OH2 TIP3W7172 7.524 58.023 48.852 0.00 0.00 WT1 +ATOM 20763 H1 TIP3W7172 7.291 58.751 49.428 0.00 0.00 WT1 +ATOM 20764 H2 TIP3W7172 8.334 58.305 48.425 0.00 0.00 WT1 +ATOM 20765 OH2 TIP3W7174 69.509 58.858 70.184 0.00 0.00 WT1 +ATOM 20766 H1 TIP3W7174 69.154 59.678 70.526 0.00 0.00 WT1 +ATOM 20767 H2 TIP3W7174 68.782 58.467 69.698 0.00 0.00 WT1 +ATOM 20768 OH2 TIP3W7175 13.582 1.658 33.145 0.00 0.00 WT1 +ATOM 20769 H1 TIP3W7175 13.181 2.522 33.241 0.00 0.00 WT1 +ATOM 20770 H2 TIP3W7175 12.944 1.054 33.525 0.00 0.00 WT1 +ATOM 20771 OH2 TIP3W7176 38.204 1.638 48.244 0.00 0.00 WT1 +ATOM 20772 H1 TIP3W7176 39.132 1.856 48.326 0.00 0.00 WT1 +ATOM 20773 H2 TIP3W7176 38.113 0.802 48.701 0.00 0.00 WT1 +ATOM 20774 OH2 TIP3W7177 35.913 50.324 22.364 0.00 0.00 WT1 +ATOM 20775 H1 TIP3W7177 35.922 50.562 23.291 0.00 0.00 WT1 +ATOM 20776 H2 TIP3W7177 35.616 51.117 21.917 0.00 0.00 WT1 +ATOM 20777 OH2 TIP3W7178 5.220 9.586 10.223 0.00 0.00 WT1 +ATOM 20778 H1 TIP3W7178 4.418 9.284 10.649 0.00 0.00 WT1 +ATOM 20779 H2 TIP3W7178 5.615 10.188 10.854 0.00 0.00 WT1 +ATOM 20780 OH2 TIP3W7179 64.577 31.768 17.056 0.00 0.00 WT1 +ATOM 20781 H1 TIP3W7179 64.694 32.717 17.018 0.00 0.00 WT1 +ATOM 20782 H2 TIP3W7179 64.979 31.443 16.250 0.00 0.00 WT1 +ATOM 20783 OH2 TIP3W7180 51.683 56.857 45.460 0.00 0.00 WT1 +ATOM 20784 H1 TIP3W7180 51.636 55.973 45.095 0.00 0.00 WT1 +ATOM 20785 H2 TIP3W7180 52.512 56.874 45.939 0.00 0.00 WT1 +ATOM 20786 OH2 TIP3W7181 34.475 64.125 16.256 0.00 0.00 WT1 +ATOM 20787 H1 TIP3W7181 34.438 63.638 17.079 0.00 0.00 WT1 +ATOM 20788 H2 TIP3W7181 33.559 64.232 15.998 0.00 0.00 WT1 +ATOM 20789 OH2 TIP3W7182 59.122 66.220 37.490 0.00 0.00 WT1 +ATOM 20790 H1 TIP3W7182 58.526 66.884 37.837 0.00 0.00 WT1 +ATOM 20791 H2 TIP3W7182 59.159 66.398 36.551 0.00 0.00 WT1 +ATOM 20792 OH2 TIP3W7183 9.667 14.087 12.189 0.00 0.00 WT1 +ATOM 20793 H1 TIP3W7183 10.468 14.349 11.735 0.00 0.00 WT1 +ATOM 20794 H2 TIP3W7183 9.428 13.250 11.791 0.00 0.00 WT1 +ATOM 20795 OH2 TIP3W7184 53.268 46.471 53.577 0.00 0.00 WT1 +ATOM 20796 H1 TIP3W7184 53.409 46.879 52.723 0.00 0.00 WT1 +ATOM 20797 H2 TIP3W7184 53.961 45.814 53.647 0.00 0.00 WT1 +ATOM 20798 OH2 TIP3W7185 57.774 51.597 46.116 0.00 0.00 WT1 +ATOM 20799 H1 TIP3W7185 58.222 50.777 45.909 0.00 0.00 WT1 +ATOM 20800 H2 TIP3W7185 57.572 51.531 47.049 0.00 0.00 WT1 +ATOM 20801 OH2 TIP3W7186 57.010 23.052 39.129 0.00 0.00 WT1 +ATOM 20802 H1 TIP3W7186 56.561 23.797 38.730 0.00 0.00 WT1 +ATOM 20803 H2 TIP3W7186 56.800 23.115 40.060 0.00 0.00 WT1 +ATOM 20804 OH2 TIP3W7187 51.187 22.052 25.714 0.00 0.00 WT1 +ATOM 20805 H1 TIP3W7187 50.339 22.434 25.941 0.00 0.00 WT1 +ATOM 20806 H2 TIP3W7187 51.061 21.692 24.836 0.00 0.00 WT1 +ATOM 20807 OH2 TIP3W7188 57.722 53.295 25.140 0.00 0.00 WT1 +ATOM 20808 H1 TIP3W7188 58.522 53.697 25.478 0.00 0.00 WT1 +ATOM 20809 H2 TIP3W7188 57.964 52.973 24.271 0.00 0.00 WT1 +ATOM 20810 OH2 TIP3W7189 14.435 58.025 11.637 0.00 0.00 WT1 +ATOM 20811 H1 TIP3W7189 13.838 58.638 11.208 0.00 0.00 WT1 +ATOM 20812 H2 TIP3W7189 14.542 57.312 11.007 0.00 0.00 WT1 +ATOM 20813 OH2 TIP3W7190 24.156 43.476 61.662 0.00 0.00 WT1 +ATOM 20814 H1 TIP3W7190 24.403 43.976 62.440 0.00 0.00 WT1 +ATOM 20815 H2 TIP3W7190 24.606 43.917 60.941 0.00 0.00 WT1 +ATOM 20816 OH2 TIP3W7191 7.577 70.159 33.758 0.00 0.00 WT1 +ATOM 20817 H1 TIP3W7191 7.450 69.616 34.536 0.00 0.00 WT1 +ATOM 20818 H2 TIP3W7191 8.520 70.133 33.598 0.00 0.00 WT1 +ATOM 20819 OH2 TIP3W7193 41.585 10.472 62.121 0.00 0.00 WT1 +ATOM 20820 H1 TIP3W7193 40.900 9.803 62.098 0.00 0.00 WT1 +ATOM 20821 H2 TIP3W7193 42.388 9.986 62.310 0.00 0.00 WT1 +ATOM 20822 OH2 TIP3W7194 68.827 15.976 40.934 0.00 0.00 WT1 +ATOM 20823 H1 TIP3W7194 69.217 16.804 41.215 0.00 0.00 WT1 +ATOM 20824 H2 TIP3W7194 69.203 15.322 41.523 0.00 0.00 WT1 +ATOM 20825 OH2 TIP3W7195 34.063 14.991 3.041 0.00 0.00 WT1 +ATOM 20826 H1 TIP3W7195 34.667 14.661 2.377 0.00 0.00 WT1 +ATOM 20827 H2 TIP3W7195 33.969 14.268 3.661 0.00 0.00 WT1 +ATOM 20828 OH2 TIP3W7196 53.755 51.260 28.592 0.00 0.00 WT1 +ATOM 20829 H1 TIP3W7196 53.401 50.703 29.284 0.00 0.00 WT1 +ATOM 20830 H2 TIP3W7196 52.984 51.654 28.183 0.00 0.00 WT1 +ATOM 20831 OH2 TIP3W7197 23.225 11.123 67.086 0.00 0.00 WT1 +ATOM 20832 H1 TIP3W7197 23.477 10.265 67.428 0.00 0.00 WT1 +ATOM 20833 H2 TIP3W7197 22.353 10.986 66.715 0.00 0.00 WT1 +ATOM 20834 OH2 TIP3W7199 36.252 44.649 66.361 0.00 0.00 WT1 +ATOM 20835 H1 TIP3W7199 36.119 43.767 66.014 0.00 0.00 WT1 +ATOM 20836 H2 TIP3W7199 35.577 44.747 67.033 0.00 0.00 WT1 +ATOM 20837 OH2 TIP3W7200 37.941 14.189 51.577 0.00 0.00 WT1 +ATOM 20838 H1 TIP3W7200 37.432 13.653 50.969 0.00 0.00 WT1 +ATOM 20839 H2 TIP3W7200 37.489 14.094 52.415 0.00 0.00 WT1 +ATOM 20840 OH2 TIP3W7201 13.477 3.655 1.810 0.00 0.00 WT1 +ATOM 20841 H1 TIP3W7201 13.858 4.523 1.676 0.00 0.00 WT1 +ATOM 20842 H2 TIP3W7201 12.755 3.802 2.421 0.00 0.00 WT1 +ATOM 20843 OH2 TIP3W7202 68.263 15.834 64.828 0.00 0.00 WT1 +ATOM 20844 H1 TIP3W7202 68.456 16.741 64.591 0.00 0.00 WT1 +ATOM 20845 H2 TIP3W7202 69.103 15.382 64.751 0.00 0.00 WT1 +ATOM 20846 OH2 TIP3W7203 68.231 24.132 3.472 0.00 0.00 WT1 +ATOM 20847 H1 TIP3W7203 67.439 23.800 3.049 0.00 0.00 WT1 +ATOM 20848 H2 TIP3W7203 68.520 24.851 2.910 0.00 0.00 WT1 +ATOM 20849 OH2 TIP3W7204 15.216 54.490 29.689 0.00 0.00 WT1 +ATOM 20850 H1 TIP3W7204 14.631 55.073 30.174 0.00 0.00 WT1 +ATOM 20851 H2 TIP3W7204 14.846 53.617 29.820 0.00 0.00 WT1 +ATOM 20852 OH2 TIP3W7205 69.619 63.462 45.315 0.00 0.00 WT1 +ATOM 20853 H1 TIP3W7205 69.613 63.845 46.193 0.00 0.00 WT1 +ATOM 20854 H2 TIP3W7205 68.903 62.826 45.326 0.00 0.00 WT1 +ATOM 20855 OH2 TIP3W7206 40.409 7.883 68.182 0.00 0.00 WT1 +ATOM 20856 H1 TIP3W7206 39.674 8.388 68.531 0.00 0.00 WT1 +ATOM 20857 H2 TIP3W7206 40.125 7.621 67.306 0.00 0.00 WT1 +ATOM 20858 OH2 TIP3W7207 21.264 11.514 33.967 0.00 0.00 WT1 +ATOM 20859 H1 TIP3W7207 21.155 12.442 34.175 0.00 0.00 WT1 +ATOM 20860 H2 TIP3W7207 20.775 11.392 33.152 0.00 0.00 WT1 +ATOM 20861 OH2 TIP3W7208 34.085 17.752 53.984 0.00 0.00 WT1 +ATOM 20862 H1 TIP3W7208 33.140 17.762 54.137 0.00 0.00 WT1 +ATOM 20863 H2 TIP3W7208 34.175 17.553 53.052 0.00 0.00 WT1 +ATOM 20864 OH2 TIP3W7209 68.909 17.179 50.447 0.00 0.00 WT1 +ATOM 20865 H1 TIP3W7209 68.065 16.763 50.626 0.00 0.00 WT1 +ATOM 20866 H2 TIP3W7209 69.335 17.237 51.302 0.00 0.00 WT1 +ATOM 20867 OH2 TIP3W7210 70.977 10.259 17.364 0.00 0.00 WT1 +ATOM 20868 H1 TIP3W7210 70.391 10.854 16.896 0.00 0.00 WT1 +ATOM 20869 H2 TIP3W7210 70.432 9.878 18.052 0.00 0.00 WT1 +ATOM 20870 OH2 TIP3W7211 7.762 23.032 47.896 0.00 0.00 WT1 +ATOM 20871 H1 TIP3W7211 7.802 23.472 47.047 0.00 0.00 WT1 +ATOM 20872 H2 TIP3W7211 8.310 22.254 47.789 0.00 0.00 WT1 +ATOM 20873 OH2 TIP3W7212 66.791 65.982 43.978 0.00 0.00 WT1 +ATOM 20874 H1 TIP3W7212 66.534 65.064 43.891 0.00 0.00 WT1 +ATOM 20875 H2 TIP3W7212 65.973 66.471 43.885 0.00 0.00 WT1 +ATOM 20876 OH2 TIP3W7213 54.827 40.910 68.346 0.00 0.00 WT1 +ATOM 20877 H1 TIP3W7213 55.584 41.088 67.788 0.00 0.00 WT1 +ATOM 20878 H2 TIP3W7213 55.167 40.973 69.239 0.00 0.00 WT1 +ATOM 20879 OH2 TIP3W7215 1.084 7.092 60.777 0.00 0.00 WT1 +ATOM 20880 H1 TIP3W7215 1.721 7.648 61.223 0.00 0.00 WT1 +ATOM 20881 H2 TIP3W7215 0.717 6.542 61.469 0.00 0.00 WT1 +ATOM 20882 OH2 TIP3W7216 10.764 27.493 57.176 0.00 0.00 WT1 +ATOM 20883 H1 TIP3W7216 10.695 28.277 57.721 0.00 0.00 WT1 +ATOM 20884 H2 TIP3W7216 10.660 26.765 57.789 0.00 0.00 WT1 +ATOM 20885 OH2 TIP3W7217 69.014 36.033 17.344 0.00 0.00 WT1 +ATOM 20886 H1 TIP3W7217 69.102 36.207 16.407 0.00 0.00 WT1 +ATOM 20887 H2 TIP3W7217 69.519 35.233 17.488 0.00 0.00 WT1 +ATOM 20888 OH2 TIP3W7218 26.816 34.405 9.986 0.00 0.00 WT1 +ATOM 20889 H1 TIP3W7218 26.721 35.054 9.289 0.00 0.00 WT1 +ATOM 20890 H2 TIP3W7218 27.761 34.269 10.059 0.00 0.00 WT1 +ATOM 20891 OH2 TIP3W7219 6.956 20.973 32.854 0.00 0.00 WT1 +ATOM 20892 H1 TIP3W7219 7.523 20.264 32.550 0.00 0.00 WT1 +ATOM 20893 H2 TIP3W7219 7.560 21.639 33.184 0.00 0.00 WT1 +ATOM 20894 OH2 TIP3W7220 15.951 7.246 60.890 0.00 0.00 WT1 +ATOM 20895 H1 TIP3W7220 15.885 6.334 60.608 0.00 0.00 WT1 +ATOM 20896 H2 TIP3W7220 16.369 7.202 61.750 0.00 0.00 WT1 +ATOM 20897 OH2 TIP3W7221 37.780 58.276 18.066 0.00 0.00 WT1 +ATOM 20898 H1 TIP3W7221 37.018 58.832 17.907 0.00 0.00 WT1 +ATOM 20899 H2 TIP3W7221 37.687 57.996 18.977 0.00 0.00 WT1 +ATOM 20900 OH2 TIP3W7222 20.620 28.075 42.849 0.00 0.00 WT1 +ATOM 20901 H1 TIP3W7222 19.785 27.622 42.967 0.00 0.00 WT1 +ATOM 20902 H2 TIP3W7222 21.227 27.614 43.427 0.00 0.00 WT1 +ATOM 20903 OH2 TIP3W7223 20.236 39.815 27.851 0.00 0.00 WT1 +ATOM 20904 H1 TIP3W7223 19.858 40.235 28.624 0.00 0.00 WT1 +ATOM 20905 H2 TIP3W7223 20.684 39.041 28.194 0.00 0.00 WT1 +ATOM 20906 OH2 TIP3W7224 2.911 49.161 4.775 0.00 0.00 WT1 +ATOM 20907 H1 TIP3W7224 3.771 49.004 5.165 0.00 0.00 WT1 +ATOM 20908 H2 TIP3W7224 2.700 50.063 5.017 0.00 0.00 WT1 +ATOM 20909 OH2 TIP3W7225 55.784 34.049 52.382 0.00 0.00 WT1 +ATOM 20910 H1 TIP3W7225 56.480 34.353 52.965 0.00 0.00 WT1 +ATOM 20911 H2 TIP3W7225 55.099 33.733 52.970 0.00 0.00 WT1 +ATOM 20912 OH2 TIP3W7226 20.758 67.243 67.409 0.00 0.00 WT1 +ATOM 20913 H1 TIP3W7226 20.926 66.846 66.554 0.00 0.00 WT1 +ATOM 20914 H2 TIP3W7226 21.138 68.119 67.345 0.00 0.00 WT1 +ATOM 20915 OH2 TIP3W7227 66.492 1.715 44.803 0.00 0.00 WT1 +ATOM 20916 H1 TIP3W7227 65.562 1.813 45.009 0.00 0.00 WT1 +ATOM 20917 H2 TIP3W7227 66.506 1.188 44.004 0.00 0.00 WT1 +ATOM 20918 OH2 TIP3W7228 3.029 67.362 42.670 0.00 0.00 WT1 +ATOM 20919 H1 TIP3W7228 2.885 66.874 41.859 0.00 0.00 WT1 +ATOM 20920 H2 TIP3W7228 2.293 67.117 43.231 0.00 0.00 WT1 +ATOM 20921 OH2 TIP3W7229 34.027 24.243 59.057 0.00 0.00 WT1 +ATOM 20922 H1 TIP3W7229 34.526 25.052 59.172 0.00 0.00 WT1 +ATOM 20923 H2 TIP3W7229 33.728 24.273 58.148 0.00 0.00 WT1 +ATOM 20924 OH2 TIP3W7230 27.925 67.078 47.902 0.00 0.00 WT1 +ATOM 20925 H1 TIP3W7230 27.031 67.278 48.179 0.00 0.00 WT1 +ATOM 20926 H2 TIP3W7230 27.897 66.156 47.648 0.00 0.00 WT1 +ATOM 20927 OH2 TIP3W7232 42.205 39.604 8.192 0.00 0.00 WT1 +ATOM 20928 H1 TIP3W7232 41.454 39.368 8.736 0.00 0.00 WT1 +ATOM 20929 H2 TIP3W7232 42.058 40.522 7.963 0.00 0.00 WT1 +ATOM 20930 OH2 TIP3W7233 51.510 19.824 58.532 0.00 0.00 WT1 +ATOM 20931 H1 TIP3W7233 51.391 20.476 59.223 0.00 0.00 WT1 +ATOM 20932 H2 TIP3W7233 51.833 19.047 58.989 0.00 0.00 WT1 +ATOM 20933 OH2 TIP3W7234 9.194 36.608 20.812 0.00 0.00 WT1 +ATOM 20934 H1 TIP3W7234 9.137 36.878 21.728 0.00 0.00 WT1 +ATOM 20935 H2 TIP3W7234 9.663 35.774 20.835 0.00 0.00 WT1 +ATOM 20936 OH2 TIP3W7235 2.009 47.112 39.759 0.00 0.00 WT1 +ATOM 20937 H1 TIP3W7235 1.901 46.265 40.191 0.00 0.00 WT1 +ATOM 20938 H2 TIP3W7235 2.845 47.443 40.086 0.00 0.00 WT1 +ATOM 20939 OH2 TIP3W7236 53.979 28.414 26.338 0.00 0.00 WT1 +ATOM 20940 H1 TIP3W7236 53.525 28.519 25.502 0.00 0.00 WT1 +ATOM 20941 H2 TIP3W7236 54.105 29.308 26.657 0.00 0.00 WT1 +ATOM 20942 OH2 TIP3W7237 34.610 17.923 18.297 0.00 0.00 WT1 +ATOM 20943 H1 TIP3W7237 34.452 17.621 17.403 0.00 0.00 WT1 +ATOM 20944 H2 TIP3W7237 35.480 17.587 18.514 0.00 0.00 WT1 +ATOM 20945 OH2 TIP3W7238 12.597 55.207 63.285 0.00 0.00 WT1 +ATOM 20946 H1 TIP3W7238 13.331 54.593 63.331 0.00 0.00 WT1 +ATOM 20947 H2 TIP3W7238 13.008 56.063 63.168 0.00 0.00 WT1 +ATOM 20948 OH2 TIP3W7239 25.029 16.615 6.934 0.00 0.00 WT1 +ATOM 20949 H1 TIP3W7239 24.594 16.633 7.786 0.00 0.00 WT1 +ATOM 20950 H2 TIP3W7239 25.242 17.531 6.754 0.00 0.00 WT1 +ATOM 20951 OH2 TIP3W7240 49.587 58.690 13.532 0.00 0.00 WT1 +ATOM 20952 H1 TIP3W7240 50.233 59.253 13.104 0.00 0.00 WT1 +ATOM 20953 H2 TIP3W7240 49.654 57.854 13.070 0.00 0.00 WT1 +ATOM 20954 OH2 TIP3W7241 64.791 37.178 65.109 0.00 0.00 WT1 +ATOM 20955 H1 TIP3W7241 64.279 36.520 64.639 0.00 0.00 WT1 +ATOM 20956 H2 TIP3W7241 64.482 38.015 64.762 0.00 0.00 WT1 +ATOM 20957 OH2 TIP3W7242 19.599 20.950 41.316 0.00 0.00 WT1 +ATOM 20958 H1 TIP3W7242 18.815 21.078 40.783 0.00 0.00 WT1 +ATOM 20959 H2 TIP3W7242 19.438 20.132 41.787 0.00 0.00 WT1 +ATOM 20960 OH2 TIP3W7243 21.355 66.509 59.461 0.00 0.00 WT1 +ATOM 20961 H1 TIP3W7243 21.370 65.927 58.702 0.00 0.00 WT1 +ATOM 20962 H2 TIP3W7243 20.450 66.475 59.772 0.00 0.00 WT1 +ATOM 20963 OH2 TIP3W7244 30.767 63.969 39.071 0.00 0.00 WT1 +ATOM 20964 H1 TIP3W7244 30.853 63.248 39.694 0.00 0.00 WT1 +ATOM 20965 H2 TIP3W7244 30.537 63.545 38.244 0.00 0.00 WT1 +ATOM 20966 OH2 TIP3W7245 59.734 40.987 32.758 0.00 0.00 WT1 +ATOM 20967 H1 TIP3W7245 59.007 40.487 32.387 0.00 0.00 WT1 +ATOM 20968 H2 TIP3W7245 59.726 40.766 33.689 0.00 0.00 WT1 +ATOM 20969 OH2 TIP3W7246 64.806 24.396 10.764 0.00 0.00 WT1 +ATOM 20970 H1 TIP3W7246 64.529 23.483 10.847 0.00 0.00 WT1 +ATOM 20971 H2 TIP3W7246 65.734 24.386 10.997 0.00 0.00 WT1 +ATOM 20972 OH2 TIP3W7247 43.537 4.150 0.008 0.00 0.00 WT1 +ATOM 20973 H1 TIP3W7247 42.991 4.887 0.278 0.00 0.00 WT1 +ATOM 20974 H2 TIP3W7247 43.363 3.470 0.659 0.00 0.00 WT1 +ATOM 20975 OH2 TIP3W7248 60.942 37.579 14.602 0.00 0.00 WT1 +ATOM 20976 H1 TIP3W7248 60.346 37.456 13.862 0.00 0.00 WT1 +ATOM 20977 H2 TIP3W7248 61.816 37.483 14.224 0.00 0.00 WT1 +ATOM 20978 OH2 TIP3W7249 52.378 41.847 67.660 0.00 0.00 WT1 +ATOM 20979 H1 TIP3W7249 52.551 42.341 68.462 0.00 0.00 WT1 +ATOM 20980 H2 TIP3W7249 53.127 41.257 67.576 0.00 0.00 WT1 +ATOM 20981 OH2 TIP3W7250 30.981 34.633 50.621 0.00 0.00 WT1 +ATOM 20982 H1 TIP3W7250 31.218 34.940 51.497 0.00 0.00 WT1 +ATOM 20983 H2 TIP3W7250 31.818 34.542 50.165 0.00 0.00 WT1 +ATOM 20984 OH2 TIP3W7251 32.312 53.153 52.534 0.00 0.00 WT1 +ATOM 20985 H1 TIP3W7251 32.319 52.209 52.688 0.00 0.00 WT1 +ATOM 20986 H2 TIP3W7251 31.419 53.424 52.749 0.00 0.00 WT1 +ATOM 20987 OH2 TIP3W7253 15.076 56.201 65.098 0.00 0.00 WT1 +ATOM 20988 H1 TIP3W7253 14.830 56.210 66.023 0.00 0.00 WT1 +ATOM 20989 H2 TIP3W7253 14.873 55.312 64.805 0.00 0.00 WT1 +ATOM 20990 OH2 TIP3W7254 5.205 60.847 29.521 0.00 0.00 WT1 +ATOM 20991 H1 TIP3W7254 5.946 61.292 29.110 0.00 0.00 WT1 +ATOM 20992 H2 TIP3W7254 4.655 60.568 28.789 0.00 0.00 WT1 +ATOM 20993 OH2 TIP3W7255 38.766 16.735 22.921 0.00 0.00 WT1 +ATOM 20994 H1 TIP3W7255 39.166 17.447 23.421 0.00 0.00 WT1 +ATOM 20995 H2 TIP3W7255 38.268 16.238 23.570 0.00 0.00 WT1 +ATOM 20996 OH2 TIP3W7256 54.755 69.985 59.093 0.00 0.00 WT1 +ATOM 20997 H1 TIP3W7256 55.248 69.206 59.350 0.00 0.00 WT1 +ATOM 20998 H2 TIP3W7256 55.424 70.612 58.818 0.00 0.00 WT1 +ATOM 20999 OH2 TIP3W7257 69.701 67.521 29.229 0.00 0.00 WT1 +ATOM 21000 H1 TIP3W7257 70.079 68.388 29.382 0.00 0.00 WT1 +ATOM 21001 H2 TIP3W7257 69.622 67.459 28.277 0.00 0.00 WT1 +ATOM 21002 OH2 TIP3W7258 63.967 66.944 15.076 0.00 0.00 WT1 +ATOM 21003 H1 TIP3W7258 64.432 67.756 15.277 0.00 0.00 WT1 +ATOM 21004 H2 TIP3W7258 63.301 66.874 15.761 0.00 0.00 WT1 +ATOM 21005 OH2 TIP3W7259 68.182 6.440 31.697 0.00 0.00 WT1 +ATOM 21006 H1 TIP3W7259 68.233 6.447 32.653 0.00 0.00 WT1 +ATOM 21007 H2 TIP3W7259 67.911 5.549 31.478 0.00 0.00 WT1 +ATOM 21008 OH2 TIP3W7260 43.594 50.077 61.374 0.00 0.00 WT1 +ATOM 21009 H1 TIP3W7260 44.091 49.808 60.601 0.00 0.00 WT1 +ATOM 21010 H2 TIP3W7260 43.897 50.966 61.557 0.00 0.00 WT1 +ATOM 21011 OH2 TIP3W7261 5.238 24.129 23.918 0.00 0.00 WT1 +ATOM 21012 H1 TIP3W7261 5.233 23.508 24.645 0.00 0.00 WT1 +ATOM 21013 H2 TIP3W7261 5.710 24.890 24.255 0.00 0.00 WT1 +ATOM 21014 OH2 TIP3W7263 17.067 20.712 51.602 0.00 0.00 WT1 +ATOM 21015 H1 TIP3W7263 16.197 21.067 51.785 0.00 0.00 WT1 +ATOM 21016 H2 TIP3W7263 17.661 21.253 52.122 0.00 0.00 WT1 +ATOM 21017 OH2 TIP3W7264 22.213 12.267 44.181 0.00 0.00 WT1 +ATOM 21018 H1 TIP3W7264 22.937 12.593 44.716 0.00 0.00 WT1 +ATOM 21019 H2 TIP3W7264 22.571 11.499 43.737 0.00 0.00 WT1 +ATOM 21020 OH2 TIP3W7265 2.298 68.819 48.313 0.00 0.00 WT1 +ATOM 21021 H1 TIP3W7265 2.521 69.411 49.031 0.00 0.00 WT1 +ATOM 21022 H2 TIP3W7265 2.679 67.979 48.567 0.00 0.00 WT1 +ATOM 21023 OH2 TIP3W7266 21.836 28.347 68.938 0.00 0.00 WT1 +ATOM 21024 H1 TIP3W7266 20.945 28.610 69.168 0.00 0.00 WT1 +ATOM 21025 H2 TIP3W7266 22.289 28.274 69.778 0.00 0.00 WT1 +ATOM 21026 OH2 TIP3W7267 64.872 3.741 38.629 0.00 0.00 WT1 +ATOM 21027 H1 TIP3W7267 64.091 3.356 39.028 0.00 0.00 WT1 +ATOM 21028 H2 TIP3W7267 65.591 3.179 38.918 0.00 0.00 WT1 +ATOM 21029 OH2 TIP3W7268 70.346 1.212 26.824 0.00 0.00 WT1 +ATOM 21030 H1 TIP3W7268 70.447 1.471 27.740 0.00 0.00 WT1 +ATOM 21031 H2 TIP3W7268 71.200 1.388 26.429 0.00 0.00 WT1 +ATOM 21032 OH2 TIP3W7269 11.510 37.838 26.762 0.00 0.00 WT1 +ATOM 21033 H1 TIP3W7269 11.952 38.461 27.339 0.00 0.00 WT1 +ATOM 21034 H2 TIP3W7269 10.661 37.687 27.178 0.00 0.00 WT1 +ATOM 21035 OH2 TIP3W7270 19.600 56.313 19.873 0.00 0.00 WT1 +ATOM 21036 H1 TIP3W7270 20.323 56.626 19.330 0.00 0.00 WT1 +ATOM 21037 H2 TIP3W7270 19.368 57.063 20.420 0.00 0.00 WT1 +ATOM 21038 OH2 TIP3W7271 44.387 52.286 2.792 0.00 0.00 WT1 +ATOM 21039 H1 TIP3W7271 44.643 51.580 2.199 0.00 0.00 WT1 +ATOM 21040 H2 TIP3W7271 44.307 51.864 3.647 0.00 0.00 WT1 +ATOM 21041 OH2 TIP3W7272 24.742 48.677 61.039 0.00 0.00 WT1 +ATOM 21042 H1 TIP3W7272 25.450 48.164 61.429 0.00 0.00 WT1 +ATOM 21043 H2 TIP3W7272 24.127 48.823 61.758 0.00 0.00 WT1 +ATOM 21044 OH2 TIP3W7273 17.621 47.792 47.070 0.00 0.00 WT1 +ATOM 21045 H1 TIP3W7273 18.273 48.341 46.633 0.00 0.00 WT1 +ATOM 21046 H2 TIP3W7273 17.574 48.138 47.961 0.00 0.00 WT1 +ATOM 21047 OH2 TIP3W7275 24.332 61.717 46.682 0.00 0.00 WT1 +ATOM 21048 H1 TIP3W7275 23.859 61.586 47.504 0.00 0.00 WT1 +ATOM 21049 H2 TIP3W7275 24.904 60.952 46.610 0.00 0.00 WT1 +ATOM 21050 OH2 TIP3W7276 3.250 21.890 44.500 0.00 0.00 WT1 +ATOM 21051 H1 TIP3W7276 2.430 21.525 44.167 0.00 0.00 WT1 +ATOM 21052 H2 TIP3W7276 3.863 21.155 44.484 0.00 0.00 WT1 +ATOM 21053 OH2 TIP3W7277 12.824 45.938 15.808 0.00 0.00 WT1 +ATOM 21054 H1 TIP3W7277 13.005 45.095 16.225 0.00 0.00 WT1 +ATOM 21055 H2 TIP3W7277 11.870 46.017 15.831 0.00 0.00 WT1 +ATOM 21056 OH2 TIP3W7278 35.854 24.113 30.309 0.00 0.00 WT1 +ATOM 21057 H1 TIP3W7278 35.100 23.544 30.462 0.00 0.00 WT1 +ATOM 21058 H2 TIP3W7278 35.611 24.946 30.712 0.00 0.00 WT1 +ATOM 21059 OH2 TIP3W7279 34.054 42.405 7.630 0.00 0.00 WT1 +ATOM 21060 H1 TIP3W7279 34.805 42.991 7.724 0.00 0.00 WT1 +ATOM 21061 H2 TIP3W7279 34.437 41.529 7.587 0.00 0.00 WT1 +ATOM 21062 OH2 TIP3W7280 37.265 4.804 22.992 0.00 0.00 WT1 +ATOM 21063 H1 TIP3W7280 36.509 5.364 23.168 0.00 0.00 WT1 +ATOM 21064 H2 TIP3W7280 37.240 4.659 22.046 0.00 0.00 WT1 +ATOM 21065 OH2 TIP3W7281 44.288 1.525 40.985 0.00 0.00 WT1 +ATOM 21066 H1 TIP3W7281 44.435 1.287 40.070 0.00 0.00 WT1 +ATOM 21067 H2 TIP3W7281 43.411 1.195 41.182 0.00 0.00 WT1 +ATOM 21068 OH2 TIP3W7282 5.848 52.970 49.065 0.00 0.00 WT1 +ATOM 21069 H1 TIP3W7282 6.025 53.142 49.990 0.00 0.00 WT1 +ATOM 21070 H2 TIP3W7282 5.134 52.332 49.071 0.00 0.00 WT1 +ATOM 21071 OH2 TIP3W7283 41.498 56.765 36.221 0.00 0.00 WT1 +ATOM 21072 H1 TIP3W7283 41.691 57.181 35.381 0.00 0.00 WT1 +ATOM 21073 H2 TIP3W7283 40.596 56.456 36.134 0.00 0.00 WT1 +ATOM 21074 OH2 TIP3W7284 22.391 56.900 41.745 0.00 0.00 WT1 +ATOM 21075 H1 TIP3W7284 21.886 57.098 42.534 0.00 0.00 WT1 +ATOM 21076 H2 TIP3W7284 23.105 56.342 42.051 0.00 0.00 WT1 +ATOM 21077 OH2 TIP3W7285 2.029 62.302 7.793 0.00 0.00 WT1 +ATOM 21078 H1 TIP3W7285 2.788 61.790 7.513 0.00 0.00 WT1 +ATOM 21079 H2 TIP3W7285 2.115 63.133 7.326 0.00 0.00 WT1 +ATOM 21080 OH2 TIP3W7286 16.221 18.175 27.637 0.00 0.00 WT1 +ATOM 21081 H1 TIP3W7286 16.946 18.209 27.012 0.00 0.00 WT1 +ATOM 21082 H2 TIP3W7286 16.595 17.762 28.415 0.00 0.00 WT1 +ATOM 21083 OH2 TIP3W7287 26.336 35.204 28.655 0.00 0.00 WT1 +ATOM 21084 H1 TIP3W7287 26.981 34.544 28.907 0.00 0.00 WT1 +ATOM 21085 H2 TIP3W7287 25.920 34.846 27.870 0.00 0.00 WT1 +ATOM 21086 OH2 TIP3W7288 4.230 11.512 45.913 0.00 0.00 WT1 +ATOM 21087 H1 TIP3W7288 4.078 12.200 46.560 0.00 0.00 WT1 +ATOM 21088 H2 TIP3W7288 4.001 10.701 46.366 0.00 0.00 WT1 +ATOM 21089 OH2 TIP3W7289 17.846 17.643 21.965 0.00 0.00 WT1 +ATOM 21090 H1 TIP3W7289 16.903 17.796 21.914 0.00 0.00 WT1 +ATOM 21091 H2 TIP3W7289 17.985 17.294 22.845 0.00 0.00 WT1 +ATOM 21092 OH2 TIP3W7290 69.609 56.707 3.006 0.00 0.00 WT1 +ATOM 21093 H1 TIP3W7290 69.357 55.873 2.610 0.00 0.00 WT1 +ATOM 21094 H2 TIP3W7290 69.668 56.519 3.943 0.00 0.00 WT1 +ATOM 21095 OH2 TIP3W7291 6.716 65.221 64.329 0.00 0.00 WT1 +ATOM 21096 H1 TIP3W7291 6.941 66.091 64.660 0.00 0.00 WT1 +ATOM 21097 H2 TIP3W7291 5.809 65.303 64.035 0.00 0.00 WT1 +ATOM 21098 OH2 TIP3W7292 8.512 1.932 61.830 0.00 0.00 WT1 +ATOM 21099 H1 TIP3W7292 9.235 2.037 61.212 0.00 0.00 WT1 +ATOM 21100 H2 TIP3W7292 8.898 2.115 62.686 0.00 0.00 WT1 +ATOM 21101 OH2 TIP3W7293 11.096 23.928 9.886 0.00 0.00 WT1 +ATOM 21102 H1 TIP3W7293 11.589 23.792 9.077 0.00 0.00 WT1 +ATOM 21103 H2 TIP3W7293 10.395 23.277 9.852 0.00 0.00 WT1 +ATOM 21104 OH2 TIP3W7294 40.708 27.061 26.912 0.00 0.00 WT1 +ATOM 21105 H1 TIP3W7294 40.043 26.531 27.352 0.00 0.00 WT1 +ATOM 21106 H2 TIP3W7294 40.221 27.793 26.534 0.00 0.00 WT1 +ATOM 21107 OH2 TIP3W7295 29.062 46.639 53.997 0.00 0.00 WT1 +ATOM 21108 H1 TIP3W7295 28.544 46.971 54.730 0.00 0.00 WT1 +ATOM 21109 H2 TIP3W7295 28.616 46.971 53.218 0.00 0.00 WT1 +ATOM 21110 OH2 TIP3W7297 53.728 27.163 55.667 0.00 0.00 WT1 +ATOM 21111 H1 TIP3W7297 53.204 27.237 56.465 0.00 0.00 WT1 +ATOM 21112 H2 TIP3W7297 53.354 26.415 55.203 0.00 0.00 WT1 +ATOM 21113 OH2 TIP3W7299 23.401 41.987 40.063 0.00 0.00 WT1 +ATOM 21114 H1 TIP3W7299 23.317 41.756 39.138 0.00 0.00 WT1 +ATOM 21115 H2 TIP3W7299 22.633 41.595 40.479 0.00 0.00 WT1 +ATOM 21116 OH2 TIP3W7301 33.051 42.012 10.855 0.00 0.00 WT1 +ATOM 21117 H1 TIP3W7301 32.545 42.414 10.149 0.00 0.00 WT1 +ATOM 21118 H2 TIP3W7301 33.699 41.468 10.407 0.00 0.00 WT1 +ATOM 21119 OH2 TIP3W7304 50.833 64.467 40.269 0.00 0.00 WT1 +ATOM 21120 H1 TIP3W7304 50.073 63.972 39.963 0.00 0.00 WT1 +ATOM 21121 H2 TIP3W7304 51.272 63.878 40.882 0.00 0.00 WT1 +ATOM 21122 OH2 TIP3W7306 55.315 23.030 69.743 0.00 0.00 WT1 +ATOM 21123 H1 TIP3W7306 55.448 22.214 70.227 0.00 0.00 WT1 +ATOM 21124 H2 TIP3W7306 56.104 23.543 69.917 0.00 0.00 WT1 +ATOM 21125 OH2 TIP3W7307 37.500 48.900 47.245 0.00 0.00 WT1 +ATOM 21126 H1 TIP3W7307 37.529 49.236 48.141 0.00 0.00 WT1 +ATOM 21127 H2 TIP3W7307 37.006 49.558 46.757 0.00 0.00 WT1 +ATOM 21128 OH2 TIP3W7309 18.103 70.050 31.274 0.00 0.00 WT1 +ATOM 21129 H1 TIP3W7309 18.088 70.202 32.219 0.00 0.00 WT1 +ATOM 21130 H2 TIP3W7309 17.223 70.282 30.978 0.00 0.00 WT1 +ATOM 21131 OH2 TIP3W7310 14.297 15.303 26.549 0.00 0.00 WT1 +ATOM 21132 H1 TIP3W7310 13.748 15.274 25.766 0.00 0.00 WT1 +ATOM 21133 H2 TIP3W7310 14.356 16.233 26.767 0.00 0.00 WT1 +ATOM 21134 OH2 TIP3W7311 60.501 24.508 50.191 0.00 0.00 WT1 +ATOM 21135 H1 TIP3W7311 60.826 25.394 50.353 0.00 0.00 WT1 +ATOM 21136 H2 TIP3W7311 61.281 23.955 50.234 0.00 0.00 WT1 +ATOM 21137 OH2 TIP3W7312 1.119 22.136 42.380 0.00 0.00 WT1 +ATOM 21138 H1 TIP3W7312 1.232 21.413 41.763 0.00 0.00 WT1 +ATOM 21139 H2 TIP3W7312 0.314 21.925 42.852 0.00 0.00 WT1 +ATOM 21140 OH2 TIP3W7313 16.554 10.930 68.499 0.00 0.00 WT1 +ATOM 21141 H1 TIP3W7313 16.924 11.605 67.929 0.00 0.00 WT1 +ATOM 21142 H2 TIP3W7313 16.847 10.104 68.114 0.00 0.00 WT1 +ATOM 21143 OH2 TIP3W7314 13.404 34.709 65.090 0.00 0.00 WT1 +ATOM 21144 H1 TIP3W7314 12.950 35.530 64.899 0.00 0.00 WT1 +ATOM 21145 H2 TIP3W7314 13.786 34.446 64.253 0.00 0.00 WT1 +ATOM 21146 OH2 TIP3W7315 14.774 4.410 23.450 0.00 0.00 WT1 +ATOM 21147 H1 TIP3W7315 13.843 4.613 23.358 0.00 0.00 WT1 +ATOM 21148 H2 TIP3W7315 15.211 5.260 23.394 0.00 0.00 WT1 +ATOM 21149 OH2 TIP3W7318 60.797 15.075 58.791 0.00 0.00 WT1 +ATOM 21150 H1 TIP3W7318 60.362 15.891 59.041 0.00 0.00 WT1 +ATOM 21151 H2 TIP3W7318 60.796 15.087 57.834 0.00 0.00 WT1 +ATOM 21152 OH2 TIP3W7319 27.813 23.566 32.995 0.00 0.00 WT1 +ATOM 21153 H1 TIP3W7319 27.728 24.415 32.561 0.00 0.00 WT1 +ATOM 21154 H2 TIP3W7319 28.493 23.700 33.655 0.00 0.00 WT1 +ATOM 21155 OH2 TIP3W7320 50.939 50.505 41.553 0.00 0.00 WT1 +ATOM 21156 H1 TIP3W7320 51.894 50.565 41.512 0.00 0.00 WT1 +ATOM 21157 H2 TIP3W7320 50.736 50.551 42.488 0.00 0.00 WT1 +ATOM 21158 OH2 TIP3W7321 3.148 17.625 6.579 0.00 0.00 WT1 +ATOM 21159 H1 TIP3W7321 3.484 16.838 7.008 0.00 0.00 WT1 +ATOM 21160 H2 TIP3W7321 3.930 18.136 6.369 0.00 0.00 WT1 +ATOM 21161 OH2 TIP3W7322 5.108 59.934 61.259 0.00 0.00 WT1 +ATOM 21162 H1 TIP3W7322 5.893 60.460 61.410 0.00 0.00 WT1 +ATOM 21163 H2 TIP3W7322 4.503 60.528 60.815 0.00 0.00 WT1 +ATOM 21164 OH2 TIP3W7323 13.311 15.923 14.135 0.00 0.00 WT1 +ATOM 21165 H1 TIP3W7323 14.115 16.373 13.873 0.00 0.00 WT1 +ATOM 21166 H2 TIP3W7323 12.798 16.593 14.588 0.00 0.00 WT1 +ATOM 21167 OH2 TIP3W7325 55.994 47.067 68.303 0.00 0.00 WT1 +ATOM 21168 H1 TIP3W7325 55.176 46.585 68.428 0.00 0.00 WT1 +ATOM 21169 H2 TIP3W7325 55.767 47.773 67.697 0.00 0.00 WT1 +ATOM 21170 OH2 TIP3W7327 18.300 62.365 9.050 0.00 0.00 WT1 +ATOM 21171 H1 TIP3W7327 17.612 63.029 9.082 0.00 0.00 WT1 +ATOM 21172 H2 TIP3W7327 18.980 62.696 9.636 0.00 0.00 WT1 +ATOM 21173 OH2 TIP3W7328 40.783 43.797 12.845 0.00 0.00 WT1 +ATOM 21174 H1 TIP3W7328 41.331 44.297 12.240 0.00 0.00 WT1 +ATOM 21175 H2 TIP3W7328 40.495 44.439 13.494 0.00 0.00 WT1 +ATOM 21176 OH2 TIP3W7329 45.395 37.692 19.543 0.00 0.00 WT1 +ATOM 21177 H1 TIP3W7329 45.107 36.963 18.993 0.00 0.00 WT1 +ATOM 21178 H2 TIP3W7329 46.148 37.348 20.022 0.00 0.00 WT1 +ATOM 21179 OH2 TIP3W7330 63.407 6.702 38.494 0.00 0.00 WT1 +ATOM 21180 H1 TIP3W7330 63.774 7.277 39.165 0.00 0.00 WT1 +ATOM 21181 H2 TIP3W7330 63.793 7.012 37.675 0.00 0.00 WT1 +ATOM 21182 OH2 TIP3W7331 26.351 69.441 51.937 0.00 0.00 WT1 +ATOM 21183 H1 TIP3W7331 25.759 70.191 51.878 0.00 0.00 WT1 +ATOM 21184 H2 TIP3W7331 27.184 69.764 51.593 0.00 0.00 WT1 +ATOM 21185 OH2 TIP3W7332 43.645 65.609 2.433 0.00 0.00 WT1 +ATOM 21186 H1 TIP3W7332 43.757 65.585 1.483 0.00 0.00 WT1 +ATOM 21187 H2 TIP3W7332 42.704 65.729 2.561 0.00 0.00 WT1 +ATOM 21188 OH2 TIP3W7333 47.539 38.522 1.715 0.00 0.00 WT1 +ATOM 21189 H1 TIP3W7333 47.345 38.938 0.875 0.00 0.00 WT1 +ATOM 21190 H2 TIP3W7333 46.878 37.834 1.799 0.00 0.00 WT1 +ATOM 21191 OH2 TIP3W7334 37.231 17.933 51.254 0.00 0.00 WT1 +ATOM 21192 H1 TIP3W7334 36.546 18.424 50.799 0.00 0.00 WT1 +ATOM 21193 H2 TIP3W7334 37.010 18.016 52.181 0.00 0.00 WT1 +ATOM 21194 OH2 TIP3W7335 24.359 62.325 68.578 0.00 0.00 WT1 +ATOM 21195 H1 TIP3W7335 25.089 62.143 69.170 0.00 0.00 WT1 +ATOM 21196 H2 TIP3W7335 23.772 62.885 69.086 0.00 0.00 WT1 +ATOM 21197 OH2 TIP3W7336 35.177 13.487 0.569 0.00 0.00 WT1 +ATOM 21198 H1 TIP3W7336 34.260 13.307 0.361 0.00 0.00 WT1 +ATOM 21199 H2 TIP3W7336 35.454 14.119 -0.095 0.00 0.00 WT1 +ATOM 21200 OH2 TIP3W7337 1.318 39.599 69.132 0.00 0.00 WT1 +ATOM 21201 H1 TIP3W7337 0.974 40.412 68.762 0.00 0.00 WT1 +ATOM 21202 H2 TIP3W7337 1.177 38.945 68.448 0.00 0.00 WT1 +ATOM 21203 OH2 TIP3W7338 17.546 3.398 29.140 0.00 0.00 WT1 +ATOM 21204 H1 TIP3W7338 17.489 3.627 30.067 0.00 0.00 WT1 +ATOM 21205 H2 TIP3W7338 18.468 3.182 29.002 0.00 0.00 WT1 +ATOM 21206 OH2 TIP3W7339 39.749 7.506 33.642 0.00 0.00 WT1 +ATOM 21207 H1 TIP3W7339 40.234 6.997 34.292 0.00 0.00 WT1 +ATOM 21208 H2 TIP3W7339 39.864 7.022 32.825 0.00 0.00 WT1 +ATOM 21209 OH2 TIP3W7340 8.385 19.782 14.889 0.00 0.00 WT1 +ATOM 21210 H1 TIP3W7340 7.587 20.309 14.839 0.00 0.00 WT1 +ATOM 21211 H2 TIP3W7340 8.325 19.185 14.144 0.00 0.00 WT1 +ATOM 21212 OH2 TIP3W7341 3.955 44.104 46.868 0.00 0.00 WT1 +ATOM 21213 H1 TIP3W7341 3.503 44.798 46.389 0.00 0.00 WT1 +ATOM 21214 H2 TIP3W7341 3.498 44.054 47.707 0.00 0.00 WT1 +ATOM 21215 OH2 TIP3W7342 4.655 23.773 49.998 0.00 0.00 WT1 +ATOM 21216 H1 TIP3W7342 4.222 22.922 49.930 0.00 0.00 WT1 +ATOM 21217 H2 TIP3W7342 4.488 24.195 49.155 0.00 0.00 WT1 +ATOM 21218 OH2 TIP3W7343 67.357 11.414 21.487 0.00 0.00 WT1 +ATOM 21219 H1 TIP3W7343 67.316 10.927 22.310 0.00 0.00 WT1 +ATOM 21220 H2 TIP3W7343 68.026 12.082 21.636 0.00 0.00 WT1 +ATOM 21221 OH2 TIP3W7344 44.556 8.685 4.867 0.00 0.00 WT1 +ATOM 21222 H1 TIP3W7344 44.664 8.070 5.593 0.00 0.00 WT1 +ATOM 21223 H2 TIP3W7344 44.814 8.187 4.091 0.00 0.00 WT1 +ATOM 21224 OH2 TIP3W7345 46.627 59.978 27.821 0.00 0.00 WT1 +ATOM 21225 H1 TIP3W7345 45.962 60.610 28.092 0.00 0.00 WT1 +ATOM 21226 H2 TIP3W7345 46.499 59.886 26.876 0.00 0.00 WT1 +ATOM 21227 OH2 TIP3W7346 31.746 55.594 42.116 0.00 0.00 WT1 +ATOM 21228 H1 TIP3W7346 32.043 54.860 41.579 0.00 0.00 WT1 +ATOM 21229 H2 TIP3W7346 32.111 56.368 41.688 0.00 0.00 WT1 +ATOM 21230 OH2 TIP3W7347 1.066 32.404 48.243 0.00 0.00 WT1 +ATOM 21231 H1 TIP3W7347 1.096 31.478 48.006 0.00 0.00 WT1 +ATOM 21232 H2 TIP3W7347 1.681 32.485 48.973 0.00 0.00 WT1 +ATOM 21233 OH2 TIP3W7348 6.295 31.723 5.482 0.00 0.00 WT1 +ATOM 21234 H1 TIP3W7348 6.902 31.296 6.087 0.00 0.00 WT1 +ATOM 21235 H2 TIP3W7348 6.490 32.656 5.566 0.00 0.00 WT1 +ATOM 21236 OH2 TIP3W7350 70.657 16.552 10.909 0.00 0.00 WT1 +ATOM 21237 H1 TIP3W7350 70.279 17.356 11.264 0.00 0.00 WT1 +ATOM 21238 H2 TIP3W7350 71.461 16.422 11.412 0.00 0.00 WT1 +ATOM 21239 OH2 TIP3W7351 24.047 46.261 59.221 0.00 0.00 WT1 +ATOM 21240 H1 TIP3W7351 24.728 46.113 59.878 0.00 0.00 WT1 +ATOM 21241 H2 TIP3W7351 24.056 45.469 58.684 0.00 0.00 WT1 +ATOM 21242 OH2 TIP3W7353 70.502 3.482 5.803 0.00 0.00 WT1 +ATOM 21243 H1 TIP3W7353 70.863 3.828 4.987 0.00 0.00 WT1 +ATOM 21244 H2 TIP3W7353 70.111 4.241 6.234 0.00 0.00 WT1 +ATOM 21245 OH2 TIP3W7354 61.036 68.340 24.358 0.00 0.00 WT1 +ATOM 21246 H1 TIP3W7354 61.275 69.159 24.791 0.00 0.00 WT1 +ATOM 21247 H2 TIP3W7354 60.182 68.518 23.963 0.00 0.00 WT1 +ATOM 21248 OH2 TIP3W7355 55.658 66.512 43.615 0.00 0.00 WT1 +ATOM 21249 H1 TIP3W7355 54.790 66.239 43.318 0.00 0.00 WT1 +ATOM 21250 H2 TIP3W7355 55.602 66.492 44.570 0.00 0.00 WT1 +ATOM 21251 OH2 TIP3W7356 66.717 46.152 51.378 0.00 0.00 WT1 +ATOM 21252 H1 TIP3W7356 67.047 46.448 50.529 0.00 0.00 WT1 +ATOM 21253 H2 TIP3W7356 66.661 46.950 51.905 0.00 0.00 WT1 +ATOM 21254 OH2 TIP3W7357 49.926 12.247 13.693 0.00 0.00 WT1 +ATOM 21255 H1 TIP3W7357 49.617 13.080 13.338 0.00 0.00 WT1 +ATOM 21256 H2 TIP3W7357 50.015 11.678 12.929 0.00 0.00 WT1 +ATOM 21257 OH2 TIP3W7358 31.457 30.027 52.148 0.00 0.00 WT1 +ATOM 21258 H1 TIP3W7358 30.860 30.740 52.373 0.00 0.00 WT1 +ATOM 21259 H2 TIP3W7358 31.159 29.725 51.289 0.00 0.00 WT1 +ATOM 21260 OH2 TIP3W7359 43.380 39.042 60.884 0.00 0.00 WT1 +ATOM 21261 H1 TIP3W7359 44.294 39.266 60.706 0.00 0.00 WT1 +ATOM 21262 H2 TIP3W7359 43.231 38.236 60.390 0.00 0.00 WT1 +ATOM 21263 OH2 TIP3W7360 1.057 35.117 54.683 0.00 0.00 WT1 +ATOM 21264 H1 TIP3W7360 0.545 34.331 54.494 0.00 0.00 WT1 +ATOM 21265 H2 TIP3W7360 0.832 35.725 53.979 0.00 0.00 WT1 +ATOM 21266 OH2 TIP3W7362 18.044 43.019 29.706 0.00 0.00 WT1 +ATOM 21267 H1 TIP3W7362 17.263 43.067 30.258 0.00 0.00 WT1 +ATOM 21268 H2 TIP3W7362 18.306 43.931 29.581 0.00 0.00 WT1 +ATOM 21269 OH2 TIP3W7363 25.618 29.162 33.090 0.00 0.00 WT1 +ATOM 21270 H1 TIP3W7363 26.430 28.702 32.880 0.00 0.00 WT1 +ATOM 21271 H2 TIP3W7363 25.743 29.475 33.986 0.00 0.00 WT1 +ATOM 21272 OH2 TIP3W7364 34.794 47.538 9.448 0.00 0.00 WT1 +ATOM 21273 H1 TIP3W7364 34.569 47.730 8.538 0.00 0.00 WT1 +ATOM 21274 H2 TIP3W7364 34.044 47.855 9.952 0.00 0.00 WT1 +ATOM 21275 OH2 TIP3W7365 64.262 6.723 13.319 0.00 0.00 WT1 +ATOM 21276 H1 TIP3W7365 63.810 6.682 12.476 0.00 0.00 WT1 +ATOM 21277 H2 TIP3W7365 64.464 5.811 13.527 0.00 0.00 WT1 +ATOM 21278 OH2 TIP3W7366 28.649 35.339 63.180 0.00 0.00 WT1 +ATOM 21279 H1 TIP3W7366 28.855 36.257 63.355 0.00 0.00 WT1 +ATOM 21280 H2 TIP3W7366 29.453 34.979 62.806 0.00 0.00 WT1 +ATOM 21281 OH2 TIP3W7367 36.048 38.664 53.299 0.00 0.00 WT1 +ATOM 21282 H1 TIP3W7367 36.379 37.805 53.563 0.00 0.00 WT1 +ATOM 21283 H2 TIP3W7367 35.727 39.057 54.110 0.00 0.00 WT1 +ATOM 21284 OH2 TIP3W7368 13.741 8.076 46.511 0.00 0.00 WT1 +ATOM 21285 H1 TIP3W7368 13.334 8.581 45.807 0.00 0.00 WT1 +ATOM 21286 H2 TIP3W7368 14.117 8.737 47.093 0.00 0.00 WT1 +ATOM 21287 OH2 TIP3W7369 68.237 10.381 43.651 0.00 0.00 WT1 +ATOM 21288 H1 TIP3W7369 68.635 11.251 43.671 0.00 0.00 WT1 +ATOM 21289 H2 TIP3W7369 67.585 10.399 44.352 0.00 0.00 WT1 +ATOM 21290 OH2 TIP3W7370 13.973 65.009 38.170 0.00 0.00 WT1 +ATOM 21291 H1 TIP3W7370 13.075 64.703 38.044 0.00 0.00 WT1 +ATOM 21292 H2 TIP3W7370 13.966 65.429 39.030 0.00 0.00 WT1 +ATOM 21293 OH2 TIP3W7371 52.903 31.319 61.783 0.00 0.00 WT1 +ATOM 21294 H1 TIP3W7371 52.000 31.369 62.097 0.00 0.00 WT1 +ATOM 21295 H2 TIP3W7371 52.822 31.122 60.850 0.00 0.00 WT1 +ATOM 21296 OH2 TIP3W7372 27.746 18.635 9.267 0.00 0.00 WT1 +ATOM 21297 H1 TIP3W7372 28.398 19.189 8.838 0.00 0.00 WT1 +ATOM 21298 H2 TIP3W7372 27.505 19.117 10.058 0.00 0.00 WT1 +ATOM 21299 OH2 TIP3W7373 43.203 12.702 60.955 0.00 0.00 WT1 +ATOM 21300 H1 TIP3W7373 42.762 11.923 61.293 0.00 0.00 WT1 +ATOM 21301 H2 TIP3W7373 43.992 12.784 61.492 0.00 0.00 WT1 +ATOM 21302 OH2 TIP3W7374 39.588 28.796 24.837 0.00 0.00 WT1 +ATOM 21303 H1 TIP3W7374 40.462 28.691 24.460 0.00 0.00 WT1 +ATOM 21304 H2 TIP3W7374 38.991 28.548 24.132 0.00 0.00 WT1 +ATOM 21305 OH2 TIP3W7375 27.194 58.102 40.006 0.00 0.00 WT1 +ATOM 21306 H1 TIP3W7375 26.264 58.029 40.219 0.00 0.00 WT1 +ATOM 21307 H2 TIP3W7375 27.645 57.753 40.774 0.00 0.00 WT1 +ATOM 21308 OH2 TIP3W7376 15.419 1.300 52.390 0.00 0.00 WT1 +ATOM 21309 H1 TIP3W7376 15.447 2.229 52.160 0.00 0.00 WT1 +ATOM 21310 H2 TIP3W7376 16.010 1.221 53.140 0.00 0.00 WT1 +ATOM 21311 OH2 TIP3W7377 63.246 1.188 1.195 0.00 0.00 WT1 +ATOM 21312 H1 TIP3W7377 63.350 0.620 0.431 0.00 0.00 WT1 +ATOM 21313 H2 TIP3W7377 63.123 2.064 0.828 0.00 0.00 WT1 +ATOM 21314 OH2 TIP3W7378 66.277 40.912 24.084 0.00 0.00 WT1 +ATOM 21315 H1 TIP3W7378 66.928 41.597 24.236 0.00 0.00 WT1 +ATOM 21316 H2 TIP3W7378 65.465 41.267 24.447 0.00 0.00 WT1 +ATOM 21317 OH2 TIP3W7379 39.141 36.114 29.353 0.00 0.00 WT1 +ATOM 21318 H1 TIP3W7379 39.325 35.593 30.135 0.00 0.00 WT1 +ATOM 21319 H2 TIP3W7379 39.595 35.656 28.647 0.00 0.00 WT1 +ATOM 21320 OH2 TIP3W7380 22.615 51.401 6.290 0.00 0.00 WT1 +ATOM 21321 H1 TIP3W7380 22.173 50.581 6.511 0.00 0.00 WT1 +ATOM 21322 H2 TIP3W7380 23.286 51.148 5.656 0.00 0.00 WT1 +ATOM 21323 OH2 TIP3W7381 50.122 33.691 17.442 0.00 0.00 WT1 +ATOM 21324 H1 TIP3W7381 50.409 33.803 16.536 0.00 0.00 WT1 +ATOM 21325 H2 TIP3W7381 50.932 33.692 17.952 0.00 0.00 WT1 +ATOM 21326 OH2 TIP3W7382 52.532 64.072 23.918 0.00 0.00 WT1 +ATOM 21327 H1 TIP3W7382 51.887 64.462 23.328 0.00 0.00 WT1 +ATOM 21328 H2 TIP3W7382 53.376 64.263 23.509 0.00 0.00 WT1 +ATOM 21329 OH2 TIP3W7383 22.808 53.274 55.337 0.00 0.00 WT1 +ATOM 21330 H1 TIP3W7383 23.648 52.906 55.062 0.00 0.00 WT1 +ATOM 21331 H2 TIP3W7383 22.408 52.586 55.870 0.00 0.00 WT1 +ATOM 21332 OH2 TIP3W7384 34.231 45.835 61.007 0.00 0.00 WT1 +ATOM 21333 H1 TIP3W7384 35.051 46.161 61.376 0.00 0.00 WT1 +ATOM 21334 H2 TIP3W7384 34.238 44.897 61.198 0.00 0.00 WT1 +ATOM 21335 OH2 TIP3W7386 46.012 65.377 69.035 0.00 0.00 WT1 +ATOM 21336 H1 TIP3W7386 46.349 64.485 69.123 0.00 0.00 WT1 +ATOM 21337 H2 TIP3W7386 45.106 65.322 69.340 0.00 0.00 WT1 +ATOM 21338 OH2 TIP3W7387 66.138 47.886 33.766 0.00 0.00 WT1 +ATOM 21339 H1 TIP3W7387 66.973 47.643 33.367 0.00 0.00 WT1 +ATOM 21340 H2 TIP3W7387 66.380 48.322 34.583 0.00 0.00 WT1 +ATOM 21341 OH2 TIP3W7388 12.442 43.758 68.849 0.00 0.00 WT1 +ATOM 21342 H1 TIP3W7388 12.940 44.225 69.519 0.00 0.00 WT1 +ATOM 21343 H2 TIP3W7388 12.394 44.371 68.115 0.00 0.00 WT1 +ATOM 21344 OH2 TIP3W7389 46.179 29.428 64.815 0.00 0.00 WT1 +ATOM 21345 H1 TIP3W7389 46.140 29.749 63.914 0.00 0.00 WT1 +ATOM 21346 H2 TIP3W7389 45.857 28.528 64.763 0.00 0.00 WT1 +ATOM 21347 OH2 TIP3W7390 63.731 21.706 66.285 0.00 0.00 WT1 +ATOM 21348 H1 TIP3W7390 64.104 20.900 65.928 0.00 0.00 WT1 +ATOM 21349 H2 TIP3W7390 64.234 22.407 65.870 0.00 0.00 WT1 +ATOM 21350 OH2 TIP3W7391 41.471 3.445 66.168 0.00 0.00 WT1 +ATOM 21351 H1 TIP3W7391 42.286 2.986 65.965 0.00 0.00 WT1 +ATOM 21352 H2 TIP3W7391 40.945 2.800 66.641 0.00 0.00 WT1 +ATOM 21353 OH2 TIP3W7392 57.383 28.494 50.026 0.00 0.00 WT1 +ATOM 21354 H1 TIP3W7392 57.917 27.878 49.523 0.00 0.00 WT1 +ATOM 21355 H2 TIP3W7392 56.480 28.257 49.815 0.00 0.00 WT1 +ATOM 21356 OH2 TIP3W7393 50.773 43.326 32.893 0.00 0.00 WT1 +ATOM 21357 H1 TIP3W7393 50.075 42.822 32.475 0.00 0.00 WT1 +ATOM 21358 H2 TIP3W7393 50.369 43.687 33.682 0.00 0.00 WT1 +ATOM 21359 OH2 TIP3W7394 68.279 66.242 8.895 0.00 0.00 WT1 +ATOM 21360 H1 TIP3W7394 67.488 66.070 8.384 0.00 0.00 WT1 +ATOM 21361 H2 TIP3W7394 68.938 66.483 8.243 0.00 0.00 WT1 +ATOM 21362 OH2 TIP3W7395 53.528 49.726 54.688 0.00 0.00 WT1 +ATOM 21363 H1 TIP3W7395 53.484 49.896 55.629 0.00 0.00 WT1 +ATOM 21364 H2 TIP3W7395 54.348 49.247 54.570 0.00 0.00 WT1 +ATOM 21365 OH2 TIP3W7396 58.349 20.593 50.738 0.00 0.00 WT1 +ATOM 21366 H1 TIP3W7396 57.666 21.264 50.734 0.00 0.00 WT1 +ATOM 21367 H2 TIP3W7396 58.720 20.632 51.619 0.00 0.00 WT1 +ATOM 21368 OH2 TIP3W7397 43.575 19.439 21.484 0.00 0.00 WT1 +ATOM 21369 H1 TIP3W7397 44.256 19.940 21.035 0.00 0.00 WT1 +ATOM 21370 H2 TIP3W7397 42.792 19.564 20.948 0.00 0.00 WT1 +ATOM 21371 OH2 TIP3W7398 20.755 2.673 42.723 0.00 0.00 WT1 +ATOM 21372 H1 TIP3W7398 21.190 3.257 43.344 0.00 0.00 WT1 +ATOM 21373 H2 TIP3W7398 20.910 1.795 43.071 0.00 0.00 WT1 +ATOM 21374 OH2 TIP3W7399 25.052 28.770 24.077 0.00 0.00 WT1 +ATOM 21375 H1 TIP3W7399 24.594 27.949 24.255 0.00 0.00 WT1 +ATOM 21376 H2 TIP3W7399 24.807 28.993 23.179 0.00 0.00 WT1 +ATOM 21377 OH2 TIP3W7400 15.015 3.948 36.325 0.00 0.00 WT1 +ATOM 21378 H1 TIP3W7400 15.602 3.290 35.952 0.00 0.00 WT1 +ATOM 21379 H2 TIP3W7400 15.578 4.704 36.493 0.00 0.00 WT1 +ATOM 21380 OH2 TIP3W7401 58.646 42.805 43.735 0.00 0.00 WT1 +ATOM 21381 H1 TIP3W7401 58.530 42.643 42.799 0.00 0.00 WT1 +ATOM 21382 H2 TIP3W7401 58.694 43.758 43.809 0.00 0.00 WT1 +ATOM 21383 OH2 TIP3W7402 61.244 57.601 33.602 0.00 0.00 WT1 +ATOM 21384 H1 TIP3W7402 61.310 58.554 33.665 0.00 0.00 WT1 +ATOM 21385 H2 TIP3W7402 62.126 57.286 33.797 0.00 0.00 WT1 +ATOM 21386 OH2 TIP3W7403 17.986 67.036 43.703 0.00 0.00 WT1 +ATOM 21387 H1 TIP3W7403 18.094 67.291 44.619 0.00 0.00 WT1 +ATOM 21388 H2 TIP3W7403 17.365 67.672 43.347 0.00 0.00 WT1 +ATOM 21389 OH2 TIP3W7404 65.848 48.845 1.317 0.00 0.00 WT1 +ATOM 21390 H1 TIP3W7404 66.062 49.745 1.562 0.00 0.00 WT1 +ATOM 21391 H2 TIP3W7404 65.277 48.534 2.019 0.00 0.00 WT1 +ATOM 21392 OH2 TIP3W7406 41.784 47.812 11.032 0.00 0.00 WT1 +ATOM 21393 H1 TIP3W7406 41.397 48.508 11.563 0.00 0.00 WT1 +ATOM 21394 H2 TIP3W7406 42.020 48.241 10.210 0.00 0.00 WT1 +ATOM 21395 OH2 TIP3W7407 48.727 65.936 58.146 0.00 0.00 WT1 +ATOM 21396 H1 TIP3W7407 48.969 66.790 57.788 0.00 0.00 WT1 +ATOM 21397 H2 TIP3W7407 49.460 65.698 58.715 0.00 0.00 WT1 +ATOM 21398 OH2 TIP3W7408 33.407 60.533 14.115 0.00 0.00 WT1 +ATOM 21399 H1 TIP3W7408 33.403 60.451 15.069 0.00 0.00 WT1 +ATOM 21400 H2 TIP3W7408 32.599 60.105 13.834 0.00 0.00 WT1 +ATOM 21401 OH2 TIP3W7409 43.299 47.215 65.094 0.00 0.00 WT1 +ATOM 21402 H1 TIP3W7409 43.935 46.894 64.454 0.00 0.00 WT1 +ATOM 21403 H2 TIP3W7409 43.686 48.021 65.434 0.00 0.00 WT1 +ATOM 21404 OH2 TIP3W7410 44.257 15.622 8.532 0.00 0.00 WT1 +ATOM 21405 H1 TIP3W7410 43.834 15.952 9.325 0.00 0.00 WT1 +ATOM 21406 H2 TIP3W7410 44.884 16.304 8.293 0.00 0.00 WT1 +ATOM 21407 OH2 TIP3W7411 60.828 56.576 39.339 0.00 0.00 WT1 +ATOM 21408 H1 TIP3W7411 61.120 56.338 38.460 0.00 0.00 WT1 +ATOM 21409 H2 TIP3W7411 60.499 55.759 39.713 0.00 0.00 WT1 +ATOM 21410 OH2 TIP3W7412 70.191 5.637 40.519 0.00 0.00 WT1 +ATOM 21411 H1 TIP3W7412 69.875 6.539 40.558 0.00 0.00 WT1 +ATOM 21412 H2 TIP3W7412 69.950 5.261 41.366 0.00 0.00 WT1 +ATOM 21413 OH2 TIP3W7413 47.845 45.463 59.019 0.00 0.00 WT1 +ATOM 21414 H1 TIP3W7413 47.480 44.582 59.090 0.00 0.00 WT1 +ATOM 21415 H2 TIP3W7413 47.155 46.037 59.353 0.00 0.00 WT1 +ATOM 21416 OH2 TIP3W7414 20.936 65.981 10.264 0.00 0.00 WT1 +ATOM 21417 H1 TIP3W7414 21.861 66.196 10.147 0.00 0.00 WT1 +ATOM 21418 H2 TIP3W7414 20.689 66.416 11.080 0.00 0.00 WT1 +ATOM 21419 OH2 TIP3W7415 59.196 41.395 68.502 0.00 0.00 WT1 +ATOM 21420 H1 TIP3W7415 59.368 42.245 68.907 0.00 0.00 WT1 +ATOM 21421 H2 TIP3W7415 58.870 40.850 69.218 0.00 0.00 WT1 +ATOM 21422 OH2 TIP3W7416 25.822 9.580 33.698 0.00 0.00 WT1 +ATOM 21423 H1 TIP3W7416 24.882 9.478 33.843 0.00 0.00 WT1 +ATOM 21424 H2 TIP3W7416 26.045 8.888 33.075 0.00 0.00 WT1 +ATOM 21425 OH2 TIP3W7417 31.388 29.923 21.676 0.00 0.00 WT1 +ATOM 21426 H1 TIP3W7417 31.024 29.777 22.550 0.00 0.00 WT1 +ATOM 21427 H2 TIP3W7417 32.334 29.970 21.815 0.00 0.00 WT1 +ATOM 21428 OH2 TIP3W7418 33.006 41.679 53.994 0.00 0.00 WT1 +ATOM 21429 H1 TIP3W7418 33.041 41.862 53.055 0.00 0.00 WT1 +ATOM 21430 H2 TIP3W7418 32.099 41.862 54.240 0.00 0.00 WT1 +ATOM 21431 OH2 TIP3W7419 46.636 28.077 17.769 0.00 0.00 WT1 +ATOM 21432 H1 TIP3W7419 47.588 28.061 17.870 0.00 0.00 WT1 +ATOM 21433 H2 TIP3W7419 46.324 28.574 18.525 0.00 0.00 WT1 +ATOM 21434 OH2 TIP3W7420 27.521 34.125 60.507 0.00 0.00 WT1 +ATOM 21435 H1 TIP3W7420 28.084 34.820 60.847 0.00 0.00 WT1 +ATOM 21436 H2 TIP3W7420 27.842 33.328 60.930 0.00 0.00 WT1 +ATOM 21437 OH2 TIP3W7421 20.033 46.691 6.585 0.00 0.00 WT1 +ATOM 21438 H1 TIP3W7421 20.490 47.168 5.892 0.00 0.00 WT1 +ATOM 21439 H2 TIP3W7421 19.513 46.035 6.120 0.00 0.00 WT1 +ATOM 21440 OH2 TIP3W7422 9.147 69.782 8.945 0.00 0.00 WT1 +ATOM 21441 H1 TIP3W7422 8.315 70.135 8.629 0.00 0.00 WT1 +ATOM 21442 H2 TIP3W7422 9.749 69.890 8.209 0.00 0.00 WT1 +ATOM 21443 OH2 TIP3W7423 8.899 54.253 11.756 0.00 0.00 WT1 +ATOM 21444 H1 TIP3W7423 9.176 53.346 11.886 0.00 0.00 WT1 +ATOM 21445 H2 TIP3W7423 8.183 54.377 12.379 0.00 0.00 WT1 +ATOM 21446 OH2 TIP3W7424 40.870 43.756 22.526 0.00 0.00 WT1 +ATOM 21447 H1 TIP3W7424 40.832 43.082 21.847 0.00 0.00 WT1 +ATOM 21448 H2 TIP3W7424 41.541 43.447 23.133 0.00 0.00 WT1 +ATOM 21449 OH2 TIP3W7425 32.008 40.914 4.432 0.00 0.00 WT1 +ATOM 21450 H1 TIP3W7425 32.440 41.763 4.528 0.00 0.00 WT1 +ATOM 21451 H2 TIP3W7425 31.150 41.122 4.063 0.00 0.00 WT1 +ATOM 21452 OH2 TIP3W7426 53.397 26.208 63.716 0.00 0.00 WT1 +ATOM 21453 H1 TIP3W7426 53.487 25.282 63.939 0.00 0.00 WT1 +ATOM 21454 H2 TIP3W7426 52.955 26.207 62.866 0.00 0.00 WT1 +ATOM 21455 OH2 TIP3W7427 58.725 29.552 9.566 0.00 0.00 WT1 +ATOM 21456 H1 TIP3W7427 58.502 30.483 9.554 0.00 0.00 WT1 +ATOM 21457 H2 TIP3W7427 59.240 29.440 10.365 0.00 0.00 WT1 +ATOM 21458 OH2 TIP3W7428 70.442 24.445 40.566 0.00 0.00 WT1 +ATOM 21459 H1 TIP3W7428 69.861 25.051 41.025 0.00 0.00 WT1 +ATOM 21460 H2 TIP3W7428 70.583 23.730 41.187 0.00 0.00 WT1 +ATOM 21461 OH2 TIP3W7429 50.428 68.451 60.692 0.00 0.00 WT1 +ATOM 21462 H1 TIP3W7429 51.129 67.808 60.800 0.00 0.00 WT1 +ATOM 21463 H2 TIP3W7429 50.035 68.238 59.846 0.00 0.00 WT1 +ATOM 21464 OH2 TIP3W7430 61.188 5.777 69.476 0.00 0.00 WT1 +ATOM 21465 H1 TIP3W7430 61.514 6.356 70.164 0.00 0.00 WT1 +ATOM 21466 H2 TIP3W7430 60.794 6.366 68.833 0.00 0.00 WT1 +ATOM 21467 OH2 TIP3W7431 63.424 36.579 16.124 0.00 0.00 WT1 +ATOM 21468 H1 TIP3W7431 63.389 36.136 16.972 0.00 0.00 WT1 +ATOM 21469 H2 TIP3W7431 63.884 37.400 16.301 0.00 0.00 WT1 +ATOM 21470 OH2 TIP3W7432 3.214 68.795 2.604 0.00 0.00 WT1 +ATOM 21471 H1 TIP3W7432 2.869 69.173 1.795 0.00 0.00 WT1 +ATOM 21472 H2 TIP3W7432 2.963 67.872 2.565 0.00 0.00 WT1 +ATOM 21473 OH2 TIP3W7433 3.058 6.970 0.675 0.00 0.00 WT1 +ATOM 21474 H1 TIP3W7433 3.197 6.026 0.596 0.00 0.00 WT1 +ATOM 21475 H2 TIP3W7433 2.592 7.076 1.503 0.00 0.00 WT1 +ATOM 21476 OH2 TIP3W7434 8.147 19.203 54.376 0.00 0.00 WT1 +ATOM 21477 H1 TIP3W7434 8.491 19.119 55.265 0.00 0.00 WT1 +ATOM 21478 H2 TIP3W7434 7.398 19.793 54.464 0.00 0.00 WT1 +ATOM 21479 OH2 TIP3W7435 2.530 68.546 12.709 0.00 0.00 WT1 +ATOM 21480 H1 TIP3W7435 3.145 69.146 13.130 0.00 0.00 WT1 +ATOM 21481 H2 TIP3W7435 2.779 67.681 13.033 0.00 0.00 WT1 +ATOM 21482 OH2 TIP3W7436 33.744 49.938 51.859 0.00 0.00 WT1 +ATOM 21483 H1 TIP3W7436 34.162 50.629 52.372 0.00 0.00 WT1 +ATOM 21484 H2 TIP3W7436 34.236 49.146 52.076 0.00 0.00 WT1 +ATOM 21485 OH2 TIP3W7437 63.887 68.264 61.334 0.00 0.00 WT1 +ATOM 21486 H1 TIP3W7437 63.237 68.695 61.889 0.00 0.00 WT1 +ATOM 21487 H2 TIP3W7437 63.372 67.810 60.668 0.00 0.00 WT1 +ATOM 21488 OH2 TIP3W7438 44.624 50.077 16.834 0.00 0.00 WT1 +ATOM 21489 H1 TIP3W7438 44.569 49.610 16.000 0.00 0.00 WT1 +ATOM 21490 H2 TIP3W7438 45.447 50.563 16.783 0.00 0.00 WT1 +ATOM 21491 OH2 TIP3W7439 41.950 54.937 69.964 0.00 0.00 WT1 +ATOM 21492 H1 TIP3W7439 41.890 54.760 70.903 0.00 0.00 WT1 +ATOM 21493 H2 TIP3W7439 42.887 54.898 69.773 0.00 0.00 WT1 +ATOM 21494 OH2 TIP3W7440 52.062 37.153 58.706 0.00 0.00 WT1 +ATOM 21495 H1 TIP3W7440 52.915 37.145 59.140 0.00 0.00 WT1 +ATOM 21496 H2 TIP3W7440 51.685 38.003 58.934 0.00 0.00 WT1 +ATOM 21497 OH2 TIP3W7441 26.443 66.414 67.103 0.00 0.00 WT1 +ATOM 21498 H1 TIP3W7441 26.956 65.608 67.158 0.00 0.00 WT1 +ATOM 21499 H2 TIP3W7441 25.584 66.130 66.788 0.00 0.00 WT1 +ATOM 21500 OH2 TIP3W7442 58.305 6.057 20.960 0.00 0.00 WT1 +ATOM 21501 H1 TIP3W7442 58.625 5.489 21.661 0.00 0.00 WT1 +ATOM 21502 H2 TIP3W7442 57.880 6.784 21.416 0.00 0.00 WT1 +ATOM 21503 OH2 TIP3W7443 57.765 52.993 2.374 0.00 0.00 WT1 +ATOM 21504 H1 TIP3W7443 57.672 52.211 2.918 0.00 0.00 WT1 +ATOM 21505 H2 TIP3W7443 56.953 53.031 1.868 0.00 0.00 WT1 +ATOM 21506 OH2 TIP3W7445 10.000 40.006 48.002 0.00 0.00 WT1 +ATOM 21507 H1 TIP3W7445 10.021 39.743 48.923 0.00 0.00 WT1 +ATOM 21508 H2 TIP3W7445 9.429 39.362 47.582 0.00 0.00 WT1 +ATOM 21509 OH2 TIP3W7446 41.485 29.423 15.593 0.00 0.00 WT1 +ATOM 21510 H1 TIP3W7446 40.852 29.973 16.055 0.00 0.00 WT1 +ATOM 21511 H2 TIP3W7446 41.470 29.745 14.692 0.00 0.00 WT1 +ATOM 21512 OH2 TIP3W7447 22.785 14.325 18.272 0.00 0.00 WT1 +ATOM 21513 H1 TIP3W7447 22.309 14.485 19.087 0.00 0.00 WT1 +ATOM 21514 H2 TIP3W7447 23.318 13.551 18.453 0.00 0.00 WT1 +ATOM 21515 OH2 TIP3W7448 28.165 49.616 5.253 0.00 0.00 WT1 +ATOM 21516 H1 TIP3W7448 27.371 49.114 5.072 0.00 0.00 WT1 +ATOM 21517 H2 TIP3W7448 28.590 49.709 4.401 0.00 0.00 WT1 +ATOM 21518 OH2 TIP3W7449 59.460 4.286 4.675 0.00 0.00 WT1 +ATOM 21519 H1 TIP3W7449 59.603 4.116 3.743 0.00 0.00 WT1 +ATOM 21520 H2 TIP3W7449 59.032 5.141 4.700 0.00 0.00 WT1 +ATOM 21521 OH2 TIP3W7450 28.977 16.872 10.892 0.00 0.00 WT1 +ATOM 21522 H1 TIP3W7450 28.829 15.974 10.596 0.00 0.00 WT1 +ATOM 21523 H2 TIP3W7450 28.724 17.415 10.146 0.00 0.00 WT1 +ATOM 21524 OH2 TIP3W7451 55.816 2.100 18.268 0.00 0.00 WT1 +ATOM 21525 H1 TIP3W7451 56.336 1.364 17.947 0.00 0.00 WT1 +ATOM 21526 H2 TIP3W7451 55.109 1.694 18.770 0.00 0.00 WT1 +ATOM 21527 OH2 TIP3W7452 8.869 9.103 5.816 0.00 0.00 WT1 +ATOM 21528 H1 TIP3W7452 8.552 10.004 5.883 0.00 0.00 WT1 +ATOM 21529 H2 TIP3W7452 9.813 9.190 5.680 0.00 0.00 WT1 +ATOM 21530 OH2 TIP3W7453 39.935 6.949 51.847 0.00 0.00 WT1 +ATOM 21531 H1 TIP3W7453 40.051 7.899 51.880 0.00 0.00 WT1 +ATOM 21532 H2 TIP3W7453 39.524 6.729 52.683 0.00 0.00 WT1 +ATOM 21533 OH2 TIP3W7454 66.641 4.179 42.575 0.00 0.00 WT1 +ATOM 21534 H1 TIP3W7454 67.304 3.627 42.991 0.00 0.00 WT1 +ATOM 21535 H2 TIP3W7454 65.808 3.839 42.900 0.00 0.00 WT1 +ATOM 21536 OH2 TIP3W7455 56.732 8.233 41.690 0.00 0.00 WT1 +ATOM 21537 H1 TIP3W7455 57.145 8.235 42.553 0.00 0.00 WT1 +ATOM 21538 H2 TIP3W7455 56.162 7.464 41.699 0.00 0.00 WT1 +ATOM 21539 OH2 TIP3W7456 10.433 29.621 40.284 0.00 0.00 WT1 +ATOM 21540 H1 TIP3W7456 9.631 29.393 40.755 0.00 0.00 WT1 +ATOM 21541 H2 TIP3W7456 11.117 29.109 40.713 0.00 0.00 WT1 +ATOM 21542 OH2 TIP3W7457 46.527 65.278 8.925 0.00 0.00 WT1 +ATOM 21543 H1 TIP3W7457 46.462 64.635 8.220 0.00 0.00 WT1 +ATOM 21544 H2 TIP3W7457 46.015 66.026 8.616 0.00 0.00 WT1 +ATOM 21545 OH2 TIP3W7458 47.039 6.863 19.581 0.00 0.00 WT1 +ATOM 21546 H1 TIP3W7458 46.732 7.570 19.013 0.00 0.00 WT1 +ATOM 21547 H2 TIP3W7458 47.966 6.765 19.364 0.00 0.00 WT1 +ATOM 21548 OH2 TIP3W7459 29.631 60.661 3.384 0.00 0.00 WT1 +ATOM 21549 H1 TIP3W7459 28.749 60.788 3.037 0.00 0.00 WT1 +ATOM 21550 H2 TIP3W7459 29.499 60.475 4.314 0.00 0.00 WT1 +ATOM 21551 OH2 TIP3W7460 68.260 23.979 28.226 0.00 0.00 WT1 +ATOM 21552 H1 TIP3W7460 68.337 24.921 28.076 0.00 0.00 WT1 +ATOM 21553 H2 TIP3W7460 69.032 23.754 28.745 0.00 0.00 WT1 +ATOM 21554 OH2 TIP3W7461 32.926 46.789 2.891 0.00 0.00 WT1 +ATOM 21555 H1 TIP3W7461 33.418 46.216 2.303 0.00 0.00 WT1 +ATOM 21556 H2 TIP3W7461 33.557 47.457 3.160 0.00 0.00 WT1 +ATOM 21557 OH2 TIP3W7462 19.262 51.993 11.317 0.00 0.00 WT1 +ATOM 21558 H1 TIP3W7462 18.914 51.754 10.458 0.00 0.00 WT1 +ATOM 21559 H2 TIP3W7462 18.774 52.778 11.564 0.00 0.00 WT1 +ATOM 21560 OH2 TIP3W7463 7.317 1.776 8.261 0.00 0.00 WT1 +ATOM 21561 H1 TIP3W7463 8.019 2.290 7.861 0.00 0.00 WT1 +ATOM 21562 H2 TIP3W7463 6.723 2.429 8.631 0.00 0.00 WT1 +ATOM 21563 OH2 TIP3W7464 37.345 31.498 65.231 0.00 0.00 WT1 +ATOM 21564 H1 TIP3W7464 37.524 32.245 64.660 0.00 0.00 WT1 +ATOM 21565 H2 TIP3W7464 37.009 30.821 64.644 0.00 0.00 WT1 +ATOM 21566 OH2 TIP3W7465 37.967 9.172 26.918 0.00 0.00 WT1 +ATOM 21567 H1 TIP3W7465 38.586 8.934 27.608 0.00 0.00 WT1 +ATOM 21568 H2 TIP3W7465 37.296 9.688 27.365 0.00 0.00 WT1 +ATOM 21569 OH2 TIP3W7466 10.504 39.019 12.434 0.00 0.00 WT1 +ATOM 21570 H1 TIP3W7466 10.610 38.679 11.546 0.00 0.00 WT1 +ATOM 21571 H2 TIP3W7466 10.536 39.970 12.332 0.00 0.00 WT1 +ATOM 21572 OH2 TIP3W7467 42.333 28.380 54.685 0.00 0.00 WT1 +ATOM 21573 H1 TIP3W7467 41.607 27.871 55.047 0.00 0.00 WT1 +ATOM 21574 H2 TIP3W7467 42.238 29.247 55.079 0.00 0.00 WT1 +ATOM 21575 OH2 TIP3W7468 61.413 49.538 23.646 0.00 0.00 WT1 +ATOM 21576 H1 TIP3W7468 60.778 48.891 23.339 0.00 0.00 WT1 +ATOM 21577 H2 TIP3W7468 61.698 49.990 22.852 0.00 0.00 WT1 +ATOM 21578 OH2 TIP3W7469 31.239 20.348 66.831 0.00 0.00 WT1 +ATOM 21579 H1 TIP3W7469 30.907 19.979 66.013 0.00 0.00 WT1 +ATOM 21580 H2 TIP3W7469 30.697 19.950 67.512 0.00 0.00 WT1 +ATOM 21581 OH2 TIP3W7470 60.209 66.887 35.068 0.00 0.00 WT1 +ATOM 21582 H1 TIP3W7470 59.488 66.774 34.448 0.00 0.00 WT1 +ATOM 21583 H2 TIP3W7470 60.821 67.471 34.620 0.00 0.00 WT1 +ATOM 21584 OH2 TIP3W7471 66.660 36.215 35.965 0.00 0.00 WT1 +ATOM 21585 H1 TIP3W7471 65.792 36.618 35.965 0.00 0.00 WT1 +ATOM 21586 H2 TIP3W7471 67.066 36.520 35.154 0.00 0.00 WT1 +ATOM 21587 OH2 TIP3W7472 7.416 68.257 16.065 0.00 0.00 WT1 +ATOM 21588 H1 TIP3W7472 7.693 68.914 15.427 0.00 0.00 WT1 +ATOM 21589 H2 TIP3W7472 7.641 67.420 15.660 0.00 0.00 WT1 +ATOM 21590 OH2 TIP3W7473 14.058 12.311 44.544 0.00 0.00 WT1 +ATOM 21591 H1 TIP3W7473 14.789 11.715 44.707 0.00 0.00 WT1 +ATOM 21592 H2 TIP3W7473 13.474 11.823 43.964 0.00 0.00 WT1 +ATOM 21593 OH2 TIP3W7474 18.961 49.503 54.918 0.00 0.00 WT1 +ATOM 21594 H1 TIP3W7474 19.813 49.341 55.322 0.00 0.00 WT1 +ATOM 21595 H2 TIP3W7474 19.165 49.946 54.095 0.00 0.00 WT1 +ATOM 21596 OH2 TIP3W7475 58.514 44.536 18.131 0.00 0.00 WT1 +ATOM 21597 H1 TIP3W7475 59.036 44.129 18.822 0.00 0.00 WT1 +ATOM 21598 H2 TIP3W7475 58.821 44.124 17.324 0.00 0.00 WT1 +ATOM 21599 OH2 TIP3W7476 17.813 62.461 61.193 0.00 0.00 WT1 +ATOM 21600 H1 TIP3W7476 17.850 61.704 61.777 0.00 0.00 WT1 +ATOM 21601 H2 TIP3W7476 17.292 62.162 60.447 0.00 0.00 WT1 +ATOM 21602 OH2 TIP3W7477 16.023 63.225 68.183 0.00 0.00 WT1 +ATOM 21603 H1 TIP3W7477 16.949 62.993 68.115 0.00 0.00 WT1 +ATOM 21604 H2 TIP3W7477 15.556 62.431 67.923 0.00 0.00 WT1 +ATOM 21605 OH2 TIP3W7478 68.464 56.276 10.877 0.00 0.00 WT1 +ATOM 21606 H1 TIP3W7478 68.875 56.658 10.101 0.00 0.00 WT1 +ATOM 21607 H2 TIP3W7478 69.093 55.623 11.184 0.00 0.00 WT1 +ATOM 21608 OH2 TIP3W7479 11.830 26.862 7.587 0.00 0.00 WT1 +ATOM 21609 H1 TIP3W7479 12.302 26.942 8.416 0.00 0.00 WT1 +ATOM 21610 H2 TIP3W7479 12.083 27.640 7.091 0.00 0.00 WT1 +ATOM 21611 OH2 TIP3W7480 47.086 24.086 52.059 0.00 0.00 WT1 +ATOM 21612 H1 TIP3W7480 46.847 24.101 51.132 0.00 0.00 WT1 +ATOM 21613 H2 TIP3W7480 47.602 23.286 52.160 0.00 0.00 WT1 +ATOM 21614 OH2 TIP3W7481 33.913 6.846 56.425 0.00 0.00 WT1 +ATOM 21615 H1 TIP3W7481 34.816 6.792 56.114 0.00 0.00 WT1 +ATOM 21616 H2 TIP3W7481 33.819 6.103 57.021 0.00 0.00 WT1 +ATOM 21617 OH2 TIP3W7482 14.794 26.222 23.433 0.00 0.00 WT1 +ATOM 21618 H1 TIP3W7482 14.841 25.931 24.344 0.00 0.00 WT1 +ATOM 21619 H2 TIP3W7482 14.924 25.425 22.920 0.00 0.00 WT1 +ATOM 21620 OH2 TIP3W7483 9.619 47.772 6.774 0.00 0.00 WT1 +ATOM 21621 H1 TIP3W7483 8.809 47.811 6.265 0.00 0.00 WT1 +ATOM 21622 H2 TIP3W7483 10.035 48.621 6.627 0.00 0.00 WT1 +ATOM 21623 OH2 TIP3W7484 1.391 54.706 10.951 0.00 0.00 WT1 +ATOM 21624 H1 TIP3W7484 1.724 55.598 11.049 0.00 0.00 WT1 +ATOM 21625 H2 TIP3W7484 2.136 54.207 10.618 0.00 0.00 WT1 +ATOM 21626 OH2 TIP3W7485 15.282 62.661 37.272 0.00 0.00 WT1 +ATOM 21627 H1 TIP3W7485 14.921 63.516 37.507 0.00 0.00 WT1 +ATOM 21628 H2 TIP3W7485 14.656 62.300 36.645 0.00 0.00 WT1 +ATOM 21629 OH2 TIP3W7486 69.281 66.798 39.991 0.00 0.00 WT1 +ATOM 21630 H1 TIP3W7486 69.057 67.682 40.282 0.00 0.00 WT1 +ATOM 21631 H2 TIP3W7486 69.877 66.931 39.254 0.00 0.00 WT1 +ATOM 21632 OH2 TIP3W7487 26.673 12.111 2.073 0.00 0.00 WT1 +ATOM 21633 H1 TIP3W7487 26.032 12.105 2.784 0.00 0.00 WT1 +ATOM 21634 H2 TIP3W7487 27.506 11.911 2.499 0.00 0.00 WT1 +ATOM 21635 OH2 TIP3W7488 60.194 5.572 19.128 0.00 0.00 WT1 +ATOM 21636 H1 TIP3W7488 59.714 5.809 18.334 0.00 0.00 WT1 +ATOM 21637 H2 TIP3W7488 59.584 5.760 19.841 0.00 0.00 WT1 +ATOM 21638 OH2 TIP3W7489 37.312 60.503 35.810 0.00 0.00 WT1 +ATOM 21639 H1 TIP3W7489 37.349 61.181 35.135 0.00 0.00 WT1 +ATOM 21640 H2 TIP3W7489 37.558 59.698 35.355 0.00 0.00 WT1 +ATOM 21641 OH2 TIP3W7490 35.296 47.801 52.333 0.00 0.00 WT1 +ATOM 21642 H1 TIP3W7490 36.148 48.107 52.645 0.00 0.00 WT1 +ATOM 21643 H2 TIP3W7490 35.234 46.901 52.651 0.00 0.00 WT1 +ATOM 21644 OH2 TIP3W7491 62.640 61.417 43.886 0.00 0.00 WT1 +ATOM 21645 H1 TIP3W7491 63.251 61.710 43.210 0.00 0.00 WT1 +ATOM 21646 H2 TIP3W7491 62.004 60.876 43.417 0.00 0.00 WT1 +ATOM 21647 OH2 TIP3W7492 19.396 69.273 14.156 0.00 0.00 WT1 +ATOM 21648 H1 TIP3W7492 18.969 69.198 15.010 0.00 0.00 WT1 +ATOM 21649 H2 TIP3W7492 18.674 69.325 13.530 0.00 0.00 WT1 +ATOM 21650 OH2 TIP3W7493 11.275 3.097 40.445 0.00 0.00 WT1 +ATOM 21651 H1 TIP3W7493 10.608 2.634 39.938 0.00 0.00 WT1 +ATOM 21652 H2 TIP3W7493 11.000 4.013 40.425 0.00 0.00 WT1 +ATOM 21653 OH2 TIP3W7494 6.079 33.254 51.162 0.00 0.00 WT1 +ATOM 21654 H1 TIP3W7494 5.859 32.626 50.474 0.00 0.00 WT1 +ATOM 21655 H2 TIP3W7494 6.983 33.507 50.976 0.00 0.00 WT1 +ATOM 21656 OH2 TIP3W7495 70.295 31.508 64.773 0.00 0.00 WT1 +ATOM 21657 H1 TIP3W7495 69.467 31.877 65.080 0.00 0.00 WT1 +ATOM 21658 H2 TIP3W7495 70.964 32.101 65.116 0.00 0.00 WT1 +ATOM 21659 OH2 TIP3W7496 12.689 41.139 41.985 0.00 0.00 WT1 +ATOM 21660 H1 TIP3W7496 11.922 41.455 41.508 0.00 0.00 WT1 +ATOM 21661 H2 TIP3W7496 12.769 41.733 42.732 0.00 0.00 WT1 +ATOM 21662 OH2 TIP3W7497 8.810 29.285 49.382 0.00 0.00 WT1 +ATOM 21663 H1 TIP3W7497 8.572 30.212 49.383 0.00 0.00 WT1 +ATOM 21664 H2 TIP3W7497 9.760 29.281 49.501 0.00 0.00 WT1 +ATOM 21665 OH2 TIP3W7498 28.866 39.316 58.755 0.00 0.00 WT1 +ATOM 21666 H1 TIP3W7498 29.727 39.030 59.062 0.00 0.00 WT1 +ATOM 21667 H2 TIP3W7498 28.267 39.072 59.460 0.00 0.00 WT1 +ATOM 21668 OH2 TIP3W7499 67.748 39.433 19.821 0.00 0.00 WT1 +ATOM 21669 H1 TIP3W7499 68.390 39.914 19.299 0.00 0.00 WT1 +ATOM 21670 H2 TIP3W7499 66.982 40.007 19.846 0.00 0.00 WT1 +ATOM 21671 OH2 TIP3W7500 38.615 43.581 10.360 0.00 0.00 WT1 +ATOM 21672 H1 TIP3W7500 38.060 43.446 11.128 0.00 0.00 WT1 +ATOM 21673 H2 TIP3W7500 38.984 44.456 10.481 0.00 0.00 WT1 +ATOM 21674 OH2 TIP3W7501 67.208 45.025 9.985 0.00 0.00 WT1 +ATOM 21675 H1 TIP3W7501 66.903 44.787 10.860 0.00 0.00 WT1 +ATOM 21676 H2 TIP3W7501 66.416 45.292 9.518 0.00 0.00 WT1 +ATOM 21677 OH2 TIP3W7502 52.269 49.581 65.088 0.00 0.00 WT1 +ATOM 21678 H1 TIP3W7502 51.351 49.335 64.970 0.00 0.00 WT1 +ATOM 21679 H2 TIP3W7502 52.678 48.804 65.468 0.00 0.00 WT1 +ATOM 21680 OH2 TIP3W7503 21.308 23.157 49.850 0.00 0.00 WT1 +ATOM 21681 H1 TIP3W7503 21.949 22.595 50.286 0.00 0.00 WT1 +ATOM 21682 H2 TIP3W7503 21.621 24.047 50.010 0.00 0.00 WT1 +ATOM 21683 OH2 TIP3W7504 14.052 33.456 68.801 0.00 0.00 WT1 +ATOM 21684 H1 TIP3W7504 14.651 34.156 68.540 0.00 0.00 WT1 +ATOM 21685 H2 TIP3W7504 13.892 32.965 67.996 0.00 0.00 WT1 +ATOM 21686 OH2 TIP3W7506 64.845 33.412 40.641 0.00 0.00 WT1 +ATOM 21687 H1 TIP3W7506 65.522 33.886 40.158 0.00 0.00 WT1 +ATOM 21688 H2 TIP3W7506 64.224 33.131 39.970 0.00 0.00 WT1 +ATOM 21689 OH2 TIP3W7507 32.044 28.231 30.381 0.00 0.00 WT1 +ATOM 21690 H1 TIP3W7507 32.510 28.848 29.817 0.00 0.00 WT1 +ATOM 21691 H2 TIP3W7507 32.275 27.368 30.035 0.00 0.00 WT1 +ATOM 21692 OH2 TIP3W7508 57.356 7.288 55.148 0.00 0.00 WT1 +ATOM 21693 H1 TIP3W7508 58.299 7.356 55.296 0.00 0.00 WT1 +ATOM 21694 H2 TIP3W7508 56.962 7.546 55.982 0.00 0.00 WT1 +ATOM 21695 OH2 TIP3W7509 8.577 52.804 42.041 0.00 0.00 WT1 +ATOM 21696 H1 TIP3W7509 8.452 52.147 42.726 0.00 0.00 WT1 +ATOM 21697 H2 TIP3W7509 8.005 53.527 42.295 0.00 0.00 WT1 +ATOM 21698 OH2 TIP3W7510 70.355 11.832 63.594 0.00 0.00 WT1 +ATOM 21699 H1 TIP3W7510 70.161 11.274 62.841 0.00 0.00 WT1 +ATOM 21700 H2 TIP3W7510 71.123 11.430 63.999 0.00 0.00 WT1 +ATOM 21701 OH2 TIP3W7511 53.694 48.160 1.400 0.00 0.00 WT1 +ATOM 21702 H1 TIP3W7511 54.184 47.377 1.150 0.00 0.00 WT1 +ATOM 21703 H2 TIP3W7511 52.792 47.856 1.502 0.00 0.00 WT1 +ATOM 21704 OH2 TIP3W7512 38.109 31.207 13.847 0.00 0.00 WT1 +ATOM 21705 H1 TIP3W7512 38.684 31.178 13.082 0.00 0.00 WT1 +ATOM 21706 H2 TIP3W7512 38.381 31.993 14.321 0.00 0.00 WT1 +ATOM 21707 OH2 TIP3W7513 57.506 19.826 18.762 0.00 0.00 WT1 +ATOM 21708 H1 TIP3W7513 57.986 20.607 18.486 0.00 0.00 WT1 +ATOM 21709 H2 TIP3W7513 57.923 19.107 18.287 0.00 0.00 WT1 +ATOM 21710 OH2 TIP3W7514 69.128 11.344 46.540 0.00 0.00 WT1 +ATOM 21711 H1 TIP3W7514 69.301 12.224 46.875 0.00 0.00 WT1 +ATOM 21712 H2 TIP3W7514 68.398 11.025 47.071 0.00 0.00 WT1 +ATOM 21713 OH2 TIP3W7515 35.052 14.170 33.267 0.00 0.00 WT1 +ATOM 21714 H1 TIP3W7515 36.005 14.257 33.300 0.00 0.00 WT1 +ATOM 21715 H2 TIP3W7515 34.788 14.709 32.522 0.00 0.00 WT1 +ATOM 21716 OH2 TIP3W7516 30.545 41.914 69.587 0.00 0.00 WT1 +ATOM 21717 H1 TIP3W7516 30.354 41.213 68.965 0.00 0.00 WT1 +ATOM 21718 H2 TIP3W7516 29.701 42.108 69.997 0.00 0.00 WT1 +ATOM 21719 OH2 TIP3W7517 20.932 31.274 26.487 0.00 0.00 WT1 +ATOM 21720 H1 TIP3W7517 20.795 32.161 26.155 0.00 0.00 WT1 +ATOM 21721 H2 TIP3W7517 21.282 30.789 25.739 0.00 0.00 WT1 +ATOM 21722 OH2 TIP3W7518 70.277 42.445 16.085 0.00 0.00 WT1 +ATOM 21723 H1 TIP3W7518 71.001 42.695 15.511 0.00 0.00 WT1 +ATOM 21724 H2 TIP3W7518 69.607 43.112 15.930 0.00 0.00 WT1 +ATOM 21725 OH2 TIP3W7519 65.643 35.407 59.785 0.00 0.00 WT1 +ATOM 21726 H1 TIP3W7519 64.695 35.339 59.901 0.00 0.00 WT1 +ATOM 21727 H2 TIP3W7519 66.011 34.928 60.527 0.00 0.00 WT1 +ATOM 21728 OH2 TIP3W7520 22.643 32.880 8.021 0.00 0.00 WT1 +ATOM 21729 H1 TIP3W7520 21.712 32.700 7.894 0.00 0.00 WT1 +ATOM 21730 H2 TIP3W7520 22.936 33.236 7.182 0.00 0.00 WT1 +ATOM 21731 OH2 TIP3W7521 54.576 45.258 21.295 0.00 0.00 WT1 +ATOM 21732 H1 TIP3W7521 54.481 45.039 22.222 0.00 0.00 WT1 +ATOM 21733 H2 TIP3W7521 54.518 46.213 21.266 0.00 0.00 WT1 +ATOM 21734 OH2 TIP3W7522 42.047 35.401 69.034 0.00 0.00 WT1 +ATOM 21735 H1 TIP3W7522 41.838 36.071 69.686 0.00 0.00 WT1 +ATOM 21736 H2 TIP3W7522 43.003 35.342 69.050 0.00 0.00 WT1 +ATOM 21737 OH2 TIP3W7523 26.512 39.936 49.045 0.00 0.00 WT1 +ATOM 21738 H1 TIP3W7523 27.235 40.015 48.422 0.00 0.00 WT1 +ATOM 21739 H2 TIP3W7523 25.769 39.648 48.515 0.00 0.00 WT1 +ATOM 21740 OH2 TIP3W7524 43.077 17.802 24.784 0.00 0.00 WT1 +ATOM 21741 H1 TIP3W7524 42.804 17.345 23.988 0.00 0.00 WT1 +ATOM 21742 H2 TIP3W7524 43.357 18.666 24.480 0.00 0.00 WT1 +ATOM 21743 OH2 TIP3W7525 64.118 65.118 59.404 0.00 0.00 WT1 +ATOM 21744 H1 TIP3W7525 64.388 64.202 59.330 0.00 0.00 WT1 +ATOM 21745 H2 TIP3W7525 64.614 65.455 60.150 0.00 0.00 WT1 +ATOM 21746 OH2 TIP3W7526 19.350 33.213 16.962 0.00 0.00 WT1 +ATOM 21747 H1 TIP3W7526 20.220 32.983 17.288 0.00 0.00 WT1 +ATOM 21748 H2 TIP3W7526 18.755 32.957 17.666 0.00 0.00 WT1 +ATOM 21749 OH2 TIP3W7529 19.128 21.765 63.347 0.00 0.00 WT1 +ATOM 21750 H1 TIP3W7529 18.987 20.823 63.440 0.00 0.00 WT1 +ATOM 21751 H2 TIP3W7529 19.675 21.850 62.566 0.00 0.00 WT1 +ATOM 21752 OH2 TIP3W7530 56.556 6.121 66.582 0.00 0.00 WT1 +ATOM 21753 H1 TIP3W7530 55.889 5.688 66.050 0.00 0.00 WT1 +ATOM 21754 H2 TIP3W7530 56.788 6.905 66.085 0.00 0.00 WT1 +ATOM 21755 OH2 TIP3W7531 0.825 69.933 33.460 0.00 0.00 WT1 +ATOM 21756 H1 TIP3W7531 1.365 70.715 33.348 0.00 0.00 WT1 +ATOM 21757 H2 TIP3W7531 0.263 69.916 32.685 0.00 0.00 WT1 +ATOM 21758 OH2 TIP3W7532 70.577 7.293 30.663 0.00 0.00 WT1 +ATOM 21759 H1 TIP3W7532 69.890 6.689 30.945 0.00 0.00 WT1 +ATOM 21760 H2 TIP3W7532 70.660 7.916 31.385 0.00 0.00 WT1 +ATOM 21761 OH2 TIP3W7534 28.501 21.503 67.162 0.00 0.00 WT1 +ATOM 21762 H1 TIP3W7534 29.291 21.393 66.633 0.00 0.00 WT1 +ATOM 21763 H2 TIP3W7534 28.301 22.437 67.103 0.00 0.00 WT1 +ATOM 21764 OH2 TIP3W7535 69.326 21.771 25.603 0.00 0.00 WT1 +ATOM 21765 H1 TIP3W7535 69.101 21.783 24.672 0.00 0.00 WT1 +ATOM 21766 H2 TIP3W7535 69.301 22.691 25.867 0.00 0.00 WT1 +ATOM 21767 OH2 TIP3W7536 24.599 7.673 57.057 0.00 0.00 WT1 +ATOM 21768 H1 TIP3W7536 24.900 8.508 56.699 0.00 0.00 WT1 +ATOM 21769 H2 TIP3W7536 24.267 7.192 56.299 0.00 0.00 WT1 +ATOM 21770 OH2 TIP3W7537 40.504 69.844 52.840 0.00 0.00 WT1 +ATOM 21771 H1 TIP3W7537 39.886 70.071 53.534 0.00 0.00 WT1 +ATOM 21772 H2 TIP3W7537 41.270 69.503 53.303 0.00 0.00 WT1 +ATOM 21773 OH2 TIP3W7538 26.315 19.616 46.972 0.00 0.00 WT1 +ATOM 21774 H1 TIP3W7538 25.701 20.237 47.364 0.00 0.00 WT1 +ATOM 21775 H2 TIP3W7538 26.844 20.146 46.376 0.00 0.00 WT1 +ATOM 21776 OH2 TIP3W7539 70.900 54.384 62.469 0.00 0.00 WT1 +ATOM 21777 H1 TIP3W7539 71.543 54.260 63.167 0.00 0.00 WT1 +ATOM 21778 H2 TIP3W7539 70.052 54.275 62.901 0.00 0.00 WT1 +ATOM 21779 OH2 TIP3W7540 69.692 11.030 52.424 0.00 0.00 WT1 +ATOM 21780 H1 TIP3W7540 69.677 10.073 52.450 0.00 0.00 WT1 +ATOM 21781 H2 TIP3W7540 69.896 11.291 53.322 0.00 0.00 WT1 +ATOM 21782 OH2 TIP3W7541 69.299 6.409 1.641 0.00 0.00 WT1 +ATOM 21783 H1 TIP3W7541 69.003 5.833 2.346 0.00 0.00 WT1 +ATOM 21784 H2 TIP3W7541 68.721 7.170 1.694 0.00 0.00 WT1 +ATOM 21785 OH2 TIP3W7542 13.075 55.790 13.070 0.00 0.00 WT1 +ATOM 21786 H1 TIP3W7542 12.805 56.355 13.794 0.00 0.00 WT1 +ATOM 21787 H2 TIP3W7542 13.600 56.358 12.506 0.00 0.00 WT1 +ATOM 21788 OH2 TIP3W7543 65.026 7.933 40.349 0.00 0.00 WT1 +ATOM 21789 H1 TIP3W7543 65.682 7.242 40.256 0.00 0.00 WT1 +ATOM 21790 H2 TIP3W7543 65.520 8.747 40.247 0.00 0.00 WT1 +ATOM 21791 OH2 TIP3W7544 66.953 69.852 20.820 0.00 0.00 WT1 +ATOM 21792 H1 TIP3W7544 66.148 69.743 21.326 0.00 0.00 WT1 +ATOM 21793 H2 TIP3W7544 67.049 70.799 20.723 0.00 0.00 WT1 +ATOM 21794 OH2 TIP3W7545 17.137 12.886 3.392 0.00 0.00 WT1 +ATOM 21795 H1 TIP3W7545 18.073 12.954 3.201 0.00 0.00 WT1 +ATOM 21796 H2 TIP3W7545 16.895 12.008 3.097 0.00 0.00 WT1 +ATOM 21797 OH2 TIP3W7546 51.262 25.326 41.444 0.00 0.00 WT1 +ATOM 21798 H1 TIP3W7546 50.728 25.536 40.678 0.00 0.00 WT1 +ATOM 21799 H2 TIP3W7546 50.791 25.718 42.180 0.00 0.00 WT1 +ATOM 21800 OH2 TIP3W7547 53.310 9.835 66.298 0.00 0.00 WT1 +ATOM 21801 H1 TIP3W7547 53.612 9.064 65.818 0.00 0.00 WT1 +ATOM 21802 H2 TIP3W7547 54.003 10.483 66.173 0.00 0.00 WT1 +ATOM 21803 OH2 TIP3W7548 26.525 9.060 66.332 0.00 0.00 WT1 +ATOM 21804 H1 TIP3W7548 27.457 8.841 66.329 0.00 0.00 WT1 +ATOM 21805 H2 TIP3W7548 26.317 9.209 67.254 0.00 0.00 WT1 +ATOM 21806 OH2 TIP3W7549 37.015 16.756 44.179 0.00 0.00 WT1 +ATOM 21807 H1 TIP3W7549 37.434 17.018 44.999 0.00 0.00 WT1 +ATOM 21808 H2 TIP3W7549 36.159 16.420 44.443 0.00 0.00 WT1 +ATOM 21809 OH2 TIP3W7550 12.909 33.440 21.895 0.00 0.00 WT1 +ATOM 21810 H1 TIP3W7550 13.631 33.865 21.432 0.00 0.00 WT1 +ATOM 21811 H2 TIP3W7550 12.918 32.537 21.578 0.00 0.00 WT1 +ATOM 21812 OH2 TIP3W7551 39.404 35.870 13.607 0.00 0.00 WT1 +ATOM 21813 H1 TIP3W7551 39.091 36.134 14.473 0.00 0.00 WT1 +ATOM 21814 H2 TIP3W7551 39.205 34.935 13.554 0.00 0.00 WT1 +ATOM 21815 OH2 TIP3W7552 21.215 6.490 18.342 0.00 0.00 WT1 +ATOM 21816 H1 TIP3W7552 20.826 7.121 17.736 0.00 0.00 WT1 +ATOM 21817 H2 TIP3W7552 20.498 5.894 18.560 0.00 0.00 WT1 +ATOM 21818 OH2 TIP3W7553 54.153 25.514 8.060 0.00 0.00 WT1 +ATOM 21819 H1 TIP3W7553 54.687 25.725 8.826 0.00 0.00 WT1 +ATOM 21820 H2 TIP3W7553 53.480 24.920 8.394 0.00 0.00 WT1 +ATOM 21821 OH2 TIP3W7554 56.201 40.499 39.173 0.00 0.00 WT1 +ATOM 21822 H1 TIP3W7554 55.651 41.190 39.542 0.00 0.00 WT1 +ATOM 21823 H2 TIP3W7554 55.957 39.712 39.662 0.00 0.00 WT1 +ATOM 21824 OH2 TIP3W7555 43.206 57.789 1.588 0.00 0.00 WT1 +ATOM 21825 H1 TIP3W7555 42.748 57.880 0.753 0.00 0.00 WT1 +ATOM 21826 H2 TIP3W7555 42.537 57.475 2.196 0.00 0.00 WT1 +ATOM 21827 OH2 TIP3W7556 7.000 65.807 48.472 0.00 0.00 WT1 +ATOM 21828 H1 TIP3W7556 7.805 66.070 48.917 0.00 0.00 WT1 +ATOM 21829 H2 TIP3W7556 6.976 64.854 48.562 0.00 0.00 WT1 +ATOM 21830 OH2 TIP3W7557 59.291 14.590 50.049 0.00 0.00 WT1 +ATOM 21831 H1 TIP3W7557 59.186 15.440 50.477 0.00 0.00 WT1 +ATOM 21832 H2 TIP3W7557 58.830 13.975 50.620 0.00 0.00 WT1 +ATOM 21833 OH2 TIP3W7558 6.661 7.430 12.868 0.00 0.00 WT1 +ATOM 21834 H1 TIP3W7558 6.554 6.675 13.446 0.00 0.00 WT1 +ATOM 21835 H2 TIP3W7558 6.340 8.172 13.381 0.00 0.00 WT1 +ATOM 21836 OH2 TIP3W7559 59.792 2.581 68.183 0.00 0.00 WT1 +ATOM 21837 H1 TIP3W7559 60.420 2.404 68.883 0.00 0.00 WT1 +ATOM 21838 H2 TIP3W7559 60.182 3.302 67.688 0.00 0.00 WT1 +ATOM 21839 OH2 TIP3W7560 57.049 69.934 32.567 0.00 0.00 WT1 +ATOM 21840 H1 TIP3W7560 56.696 70.767 32.878 0.00 0.00 WT1 +ATOM 21841 H2 TIP3W7560 56.312 69.325 32.625 0.00 0.00 WT1 +ATOM 21842 OH2 TIP3W7561 33.178 65.556 43.276 0.00 0.00 WT1 +ATOM 21843 H1 TIP3W7561 33.364 64.840 42.670 0.00 0.00 WT1 +ATOM 21844 H2 TIP3W7561 32.223 65.576 43.338 0.00 0.00 WT1 +ATOM 21845 OH2 TIP3W7562 52.480 53.294 48.257 0.00 0.00 WT1 +ATOM 21846 H1 TIP3W7562 53.263 53.077 48.762 0.00 0.00 WT1 +ATOM 21847 H2 TIP3W7562 51.777 53.326 48.906 0.00 0.00 WT1 +ATOM 21848 OH2 TIP3W7563 31.270 41.227 64.970 0.00 0.00 WT1 +ATOM 21849 H1 TIP3W7563 30.917 40.867 64.157 0.00 0.00 WT1 +ATOM 21850 H2 TIP3W7563 32.202 41.356 64.790 0.00 0.00 WT1 +ATOM 21851 OH2 TIP3W7564 55.760 61.873 13.971 0.00 0.00 WT1 +ATOM 21852 H1 TIP3W7564 55.234 62.163 13.226 0.00 0.00 WT1 +ATOM 21853 H2 TIP3W7564 56.367 62.596 14.132 0.00 0.00 WT1 +ATOM 21854 OH2 TIP3W7565 37.850 65.707 4.914 0.00 0.00 WT1 +ATOM 21855 H1 TIP3W7565 38.558 65.069 4.828 0.00 0.00 WT1 +ATOM 21856 H2 TIP3W7565 38.243 66.438 5.391 0.00 0.00 WT1 +ATOM 21857 OH2 TIP3W7566 49.279 22.099 35.105 0.00 0.00 WT1 +ATOM 21858 H1 TIP3W7566 48.773 22.855 34.809 0.00 0.00 WT1 +ATOM 21859 H2 TIP3W7566 49.289 21.507 34.353 0.00 0.00 WT1 +ATOM 21860 OH2 TIP3W7567 57.322 8.768 5.493 0.00 0.00 WT1 +ATOM 21861 H1 TIP3W7567 57.456 8.272 6.301 0.00 0.00 WT1 +ATOM 21862 H2 TIP3W7567 56.797 9.522 5.759 0.00 0.00 WT1 +ATOM 21863 OH2 TIP3W7568 4.475 58.891 39.408 0.00 0.00 WT1 +ATOM 21864 H1 TIP3W7568 4.628 58.016 39.052 0.00 0.00 WT1 +ATOM 21865 H2 TIP3W7568 4.676 59.483 38.682 0.00 0.00 WT1 +ATOM 21866 OH2 TIP3W7569 53.198 24.074 19.883 0.00 0.00 WT1 +ATOM 21867 H1 TIP3W7569 52.565 24.083 19.165 0.00 0.00 WT1 +ATOM 21868 H2 TIP3W7569 52.665 24.152 20.674 0.00 0.00 WT1 +ATOM 21869 OH2 TIP3W7570 37.204 46.254 7.655 0.00 0.00 WT1 +ATOM 21870 H1 TIP3W7570 36.971 46.301 6.728 0.00 0.00 WT1 +ATOM 21871 H2 TIP3W7570 37.606 47.101 7.845 0.00 0.00 WT1 +ATOM 21872 OH2 TIP3W7571 26.427 37.044 57.931 0.00 0.00 WT1 +ATOM 21873 H1 TIP3W7571 26.391 36.978 56.976 0.00 0.00 WT1 +ATOM 21874 H2 TIP3W7571 25.592 37.444 58.174 0.00 0.00 WT1 +ATOM 21875 OH2 TIP3W7572 18.723 22.197 5.096 0.00 0.00 WT1 +ATOM 21876 H1 TIP3W7572 19.246 21.411 4.937 0.00 0.00 WT1 +ATOM 21877 H2 TIP3W7572 17.945 21.879 5.553 0.00 0.00 WT1 +ATOM 21878 OH2 TIP3W7573 5.910 66.757 18.553 0.00 0.00 WT1 +ATOM 21879 H1 TIP3W7573 5.724 66.567 17.634 0.00 0.00 WT1 +ATOM 21880 H2 TIP3W7573 5.443 67.574 18.728 0.00 0.00 WT1 +ATOM 21881 OH2 TIP3W7574 63.455 54.325 39.506 0.00 0.00 WT1 +ATOM 21882 H1 TIP3W7574 62.734 53.915 39.029 0.00 0.00 WT1 +ATOM 21883 H2 TIP3W7574 64.183 53.709 39.418 0.00 0.00 WT1 +ATOM 21884 OH2 TIP3W7575 62.644 2.755 23.023 0.00 0.00 WT1 +ATOM 21885 H1 TIP3W7575 62.540 3.053 22.120 0.00 0.00 WT1 +ATOM 21886 H2 TIP3W7575 63.328 2.086 22.977 0.00 0.00 WT1 +ATOM 21887 OH2 TIP3W7576 14.733 47.416 65.070 0.00 0.00 WT1 +ATOM 21888 H1 TIP3W7576 14.985 47.865 64.263 0.00 0.00 WT1 +ATOM 21889 H2 TIP3W7576 14.061 47.977 65.457 0.00 0.00 WT1 +ATOM 21890 OH2 TIP3W7577 12.275 24.301 43.968 0.00 0.00 WT1 +ATOM 21891 H1 TIP3W7577 12.427 24.858 44.731 0.00 0.00 WT1 +ATOM 21892 H2 TIP3W7577 11.346 24.077 44.016 0.00 0.00 WT1 +ATOM 21893 OH2 TIP3W7579 45.863 38.397 7.761 0.00 0.00 WT1 +ATOM 21894 H1 TIP3W7579 46.477 37.796 7.339 0.00 0.00 WT1 +ATOM 21895 H2 TIP3W7579 44.999 38.038 7.558 0.00 0.00 WT1 +ATOM 21896 OH2 TIP3W7580 18.122 65.923 22.266 0.00 0.00 WT1 +ATOM 21897 H1 TIP3W7580 17.356 65.888 21.694 0.00 0.00 WT1 +ATOM 21898 H2 TIP3W7580 18.866 65.996 21.668 0.00 0.00 WT1 +ATOM 21899 OH2 TIP3W7581 1.060 54.851 23.007 0.00 0.00 WT1 +ATOM 21900 H1 TIP3W7581 1.700 54.189 22.746 0.00 0.00 WT1 +ATOM 21901 H2 TIP3W7581 1.564 55.663 23.067 0.00 0.00 WT1 +ATOM 21902 OH2 TIP3W7582 48.025 18.801 40.291 0.00 0.00 WT1 +ATOM 21903 H1 TIP3W7582 48.829 18.914 39.784 0.00 0.00 WT1 +ATOM 21904 H2 TIP3W7582 47.326 19.067 39.694 0.00 0.00 WT1 +ATOM 21905 OH2 TIP3W7584 19.348 1.334 52.140 0.00 0.00 WT1 +ATOM 21906 H1 TIP3W7584 19.762 0.816 52.831 0.00 0.00 WT1 +ATOM 21907 H2 TIP3W7584 19.381 2.234 52.464 0.00 0.00 WT1 +ATOM 21908 OH2 TIP3W7585 24.329 1.755 64.725 0.00 0.00 WT1 +ATOM 21909 H1 TIP3W7585 24.423 0.815 64.876 0.00 0.00 WT1 +ATOM 21910 H2 TIP3W7585 24.941 2.160 65.339 0.00 0.00 WT1 +ATOM 21911 OH2 TIP3W7586 58.025 1.973 28.601 0.00 0.00 WT1 +ATOM 21912 H1 TIP3W7586 57.133 1.774 28.884 0.00 0.00 WT1 +ATOM 21913 H2 TIP3W7586 58.416 2.434 29.344 0.00 0.00 WT1 +ATOM 21914 OH2 TIP3W7587 47.386 46.189 8.318 0.00 0.00 WT1 +ATOM 21915 H1 TIP3W7587 47.143 45.398 7.837 0.00 0.00 WT1 +ATOM 21916 H2 TIP3W7587 46.732 46.259 9.013 0.00 0.00 WT1 +ATOM 21917 OH2 TIP3W7588 29.360 66.666 36.094 0.00 0.00 WT1 +ATOM 21918 H1 TIP3W7588 30.259 66.670 35.767 0.00 0.00 WT1 +ATOM 21919 H2 TIP3W7588 28.980 65.860 35.743 0.00 0.00 WT1 +ATOM 21920 OH2 TIP3W7589 48.160 65.447 5.934 0.00 0.00 WT1 +ATOM 21921 H1 TIP3W7589 47.680 66.258 6.101 0.00 0.00 WT1 +ATOM 21922 H2 TIP3W7589 48.945 65.726 5.461 0.00 0.00 WT1 +ATOM 21923 OH2 TIP3W7590 36.297 63.068 5.642 0.00 0.00 WT1 +ATOM 21924 H1 TIP3W7590 36.928 63.777 5.518 0.00 0.00 WT1 +ATOM 21925 H2 TIP3W7590 35.472 63.512 5.836 0.00 0.00 WT1 +ATOM 21926 OH2 TIP3W7591 2.385 66.088 2.690 0.00 0.00 WT1 +ATOM 21927 H1 TIP3W7591 1.726 65.954 2.009 0.00 0.00 WT1 +ATOM 21928 H2 TIP3W7591 2.878 65.268 2.713 0.00 0.00 WT1 +ATOM 21929 OH2 TIP3W7592 54.999 0.341 15.089 0.00 0.00 WT1 +ATOM 21930 H1 TIP3W7592 54.137 0.729 15.243 0.00 0.00 WT1 +ATOM 21931 H2 TIP3W7592 55.479 1.008 14.600 0.00 0.00 WT1 +ATOM 21932 OH2 TIP3W7593 52.277 40.289 57.815 0.00 0.00 WT1 +ATOM 21933 H1 TIP3W7593 53.104 39.839 57.645 0.00 0.00 WT1 +ATOM 21934 H2 TIP3W7593 52.520 41.048 58.345 0.00 0.00 WT1 +ATOM 21935 OH2 TIP3W7594 31.134 28.042 26.772 0.00 0.00 WT1 +ATOM 21936 H1 TIP3W7594 31.576 27.550 27.465 0.00 0.00 WT1 +ATOM 21937 H2 TIP3W7594 30.331 28.363 27.181 0.00 0.00 WT1 +ATOM 21938 OH2 TIP3W7595 28.922 56.476 45.169 0.00 0.00 WT1 +ATOM 21939 H1 TIP3W7595 29.198 55.653 44.767 0.00 0.00 WT1 +ATOM 21940 H2 TIP3W7595 29.660 56.733 45.721 0.00 0.00 WT1 +ATOM 21941 OH2 TIP3W7596 48.997 10.795 46.865 0.00 0.00 WT1 +ATOM 21942 H1 TIP3W7596 48.244 11.254 46.492 0.00 0.00 WT1 +ATOM 21943 H2 TIP3W7596 48.937 9.908 46.509 0.00 0.00 WT1 +ATOM 21944 OH2 TIP3W7597 21.020 36.182 19.006 0.00 0.00 WT1 +ATOM 21945 H1 TIP3W7597 20.808 36.679 18.216 0.00 0.00 WT1 +ATOM 21946 H2 TIP3W7597 20.402 36.501 19.664 0.00 0.00 WT1 +ATOM 21947 OH2 TIP3W7598 21.257 7.397 47.420 0.00 0.00 WT1 +ATOM 21948 H1 TIP3W7598 20.677 7.959 46.906 0.00 0.00 WT1 +ATOM 21949 H2 TIP3W7598 21.140 7.692 48.323 0.00 0.00 WT1 +ATOM 21950 OH2 TIP3W7599 43.590 57.700 60.110 0.00 0.00 WT1 +ATOM 21951 H1 TIP3W7599 43.766 57.229 60.925 0.00 0.00 WT1 +ATOM 21952 H2 TIP3W7599 43.207 58.531 60.392 0.00 0.00 WT1 +ATOM 21953 OH2 TIP3W7600 42.701 68.959 13.990 0.00 0.00 WT1 +ATOM 21954 H1 TIP3W7600 43.005 68.373 14.683 0.00 0.00 WT1 +ATOM 21955 H2 TIP3W7600 42.648 69.819 14.409 0.00 0.00 WT1 +ATOM 21956 OH2 TIP3W7601 69.107 54.223 25.838 0.00 0.00 WT1 +ATOM 21957 H1 TIP3W7601 69.168 53.546 25.163 0.00 0.00 WT1 +ATOM 21958 H2 TIP3W7601 69.252 55.044 25.367 0.00 0.00 WT1 +ATOM 21959 OH2 TIP3W7602 14.039 24.551 60.542 0.00 0.00 WT1 +ATOM 21960 H1 TIP3W7602 14.715 24.691 61.205 0.00 0.00 WT1 +ATOM 21961 H2 TIP3W7602 13.414 23.959 60.958 0.00 0.00 WT1 +ATOM 21962 OH2 TIP3W7603 56.419 60.654 3.454 0.00 0.00 WT1 +ATOM 21963 H1 TIP3W7603 56.321 59.713 3.310 0.00 0.00 WT1 +ATOM 21964 H2 TIP3W7603 56.894 60.966 2.684 0.00 0.00 WT1 +ATOM 21965 OH2 TIP3W7604 55.080 29.707 51.633 0.00 0.00 WT1 +ATOM 21966 H1 TIP3W7604 54.843 29.866 52.547 0.00 0.00 WT1 +ATOM 21967 H2 TIP3W7604 54.339 29.219 51.274 0.00 0.00 WT1 +ATOM 21968 OH2 TIP3W7605 24.286 69.011 27.352 0.00 0.00 WT1 +ATOM 21969 H1 TIP3W7605 24.763 68.325 27.819 0.00 0.00 WT1 +ATOM 21970 H2 TIP3W7605 24.137 68.649 26.479 0.00 0.00 WT1 +ATOM 21971 OH2 TIP3W7606 34.938 63.457 21.881 0.00 0.00 WT1 +ATOM 21972 H1 TIP3W7606 34.809 63.232 20.960 0.00 0.00 WT1 +ATOM 21973 H2 TIP3W7606 35.887 63.436 22.003 0.00 0.00 WT1 +ATOM 21974 OH2 TIP3W7608 1.202 16.971 28.320 0.00 0.00 WT1 +ATOM 21975 H1 TIP3W7608 1.208 17.552 27.559 0.00 0.00 WT1 +ATOM 21976 H2 TIP3W7608 0.669 17.430 28.969 0.00 0.00 WT1 +ATOM 21977 OH2 TIP3W7609 5.388 14.348 12.612 0.00 0.00 WT1 +ATOM 21978 H1 TIP3W7609 5.115 14.930 13.321 0.00 0.00 WT1 +ATOM 21979 H2 TIP3W7609 5.843 14.920 11.994 0.00 0.00 WT1 +ATOM 21980 OH2 TIP3W7610 21.254 30.486 13.516 0.00 0.00 WT1 +ATOM 21981 H1 TIP3W7610 20.646 30.068 12.907 0.00 0.00 WT1 +ATOM 21982 H2 TIP3W7610 22.005 30.731 12.976 0.00 0.00 WT1 +ATOM 21983 OH2 TIP3W7611 34.336 34.479 6.917 0.00 0.00 WT1 +ATOM 21984 H1 TIP3W7611 35.108 35.013 6.730 0.00 0.00 WT1 +ATOM 21985 H2 TIP3W7611 33.595 35.046 6.706 0.00 0.00 WT1 +ATOM 21986 OH2 TIP3W7612 43.374 41.906 67.500 0.00 0.00 WT1 +ATOM 21987 H1 TIP3W7612 44.257 42.106 67.188 0.00 0.00 WT1 +ATOM 21988 H2 TIP3W7612 43.216 42.542 68.198 0.00 0.00 WT1 +ATOM 21989 OH2 TIP3W7613 6.895 1.709 11.598 0.00 0.00 WT1 +ATOM 21990 H1 TIP3W7613 6.212 2.320 11.320 0.00 0.00 WT1 +ATOM 21991 H2 TIP3W7613 7.645 1.920 11.043 0.00 0.00 WT1 +ATOM 21992 OH2 TIP3W7614 21.339 40.190 0.505 0.00 0.00 WT1 +ATOM 21993 H1 TIP3W7614 21.066 40.246 1.421 0.00 0.00 WT1 +ATOM 21994 H2 TIP3W7614 21.198 39.273 0.269 0.00 0.00 WT1 +ATOM 21995 OH2 TIP3W7615 64.689 9.945 33.344 0.00 0.00 WT1 +ATOM 21996 H1 TIP3W7615 65.565 9.621 33.137 0.00 0.00 WT1 +ATOM 21997 H2 TIP3W7615 64.696 10.857 33.054 0.00 0.00 WT1 +ATOM 21998 OH2 TIP3W7616 54.115 52.167 36.408 0.00 0.00 WT1 +ATOM 21999 H1 TIP3W7616 54.972 51.742 36.400 0.00 0.00 WT1 +ATOM 22000 H2 TIP3W7616 54.196 52.857 37.067 0.00 0.00 WT1 +ATOM 22001 OH2 TIP3W7617 43.938 27.029 51.189 0.00 0.00 WT1 +ATOM 22002 H1 TIP3W7617 44.727 26.895 51.713 0.00 0.00 WT1 +ATOM 22003 H2 TIP3W7617 44.019 27.923 50.857 0.00 0.00 WT1 +ATOM 22004 OH2 TIP3W7618 60.178 39.166 58.151 0.00 0.00 WT1 +ATOM 22005 H1 TIP3W7618 60.977 39.446 57.705 0.00 0.00 WT1 +ATOM 22006 H2 TIP3W7618 60.218 39.594 59.006 0.00 0.00 WT1 +ATOM 22007 OH2 TIP3W7619 20.941 61.190 58.772 0.00 0.00 WT1 +ATOM 22008 H1 TIP3W7619 20.620 60.411 59.226 0.00 0.00 WT1 +ATOM 22009 H2 TIP3W7619 20.918 61.881 59.435 0.00 0.00 WT1 +ATOM 22010 OH2 TIP3W7620 6.813 67.874 58.275 0.00 0.00 WT1 +ATOM 22011 H1 TIP3W7620 6.924 68.765 57.946 0.00 0.00 WT1 +ATOM 22012 H2 TIP3W7620 6.743 67.334 57.488 0.00 0.00 WT1 +ATOM 22013 OH2 TIP3W7621 52.934 10.119 38.157 0.00 0.00 WT1 +ATOM 22014 H1 TIP3W7621 53.395 10.858 38.554 0.00 0.00 WT1 +ATOM 22015 H2 TIP3W7621 52.375 9.782 38.857 0.00 0.00 WT1 +ATOM 22016 OH2 TIP3W7622 48.463 25.202 5.880 0.00 0.00 WT1 +ATOM 22017 H1 TIP3W7622 48.198 24.332 6.180 0.00 0.00 WT1 +ATOM 22018 H2 TIP3W7622 49.178 25.449 6.466 0.00 0.00 WT1 +ATOM 22019 OH2 TIP3W7623 53.643 35.581 6.514 0.00 0.00 WT1 +ATOM 22020 H1 TIP3W7623 53.335 34.917 5.897 0.00 0.00 WT1 +ATOM 22021 H2 TIP3W7623 53.614 36.400 6.020 0.00 0.00 WT1 +ATOM 22022 OH2 TIP3W7624 22.730 7.358 38.555 0.00 0.00 WT1 +ATOM 22023 H1 TIP3W7624 22.344 6.546 38.228 0.00 0.00 WT1 +ATOM 22024 H2 TIP3W7624 22.359 7.464 39.431 0.00 0.00 WT1 +ATOM 22025 OH2 TIP3W7625 53.480 54.581 18.476 0.00 0.00 WT1 +ATOM 22026 H1 TIP3W7625 53.738 54.413 17.569 0.00 0.00 WT1 +ATOM 22027 H2 TIP3W7625 54.132 54.117 19.001 0.00 0.00 WT1 +ATOM 22028 OH2 TIP3W7626 61.429 15.971 56.292 0.00 0.00 WT1 +ATOM 22029 H1 TIP3W7626 62.365 15.889 56.477 0.00 0.00 WT1 +ATOM 22030 H2 TIP3W7626 61.263 16.913 56.311 0.00 0.00 WT1 +ATOM 22031 OH2 TIP3W7627 6.684 47.340 34.254 0.00 0.00 WT1 +ATOM 22032 H1 TIP3W7627 6.937 48.250 34.409 0.00 0.00 WT1 +ATOM 22033 H2 TIP3W7627 6.400 47.322 33.340 0.00 0.00 WT1 +ATOM 22034 OH2 TIP3W7628 59.547 29.363 38.106 0.00 0.00 WT1 +ATOM 22035 H1 TIP3W7628 60.393 29.262 37.670 0.00 0.00 WT1 +ATOM 22036 H2 TIP3W7628 59.684 30.074 38.732 0.00 0.00 WT1 +ATOM 22037 OH2 TIP3W7630 66.948 49.871 20.610 0.00 0.00 WT1 +ATOM 22038 H1 TIP3W7630 66.879 48.927 20.469 0.00 0.00 WT1 +ATOM 22039 H2 TIP3W7630 66.162 50.098 21.106 0.00 0.00 WT1 +ATOM 22040 OH2 TIP3W7631 18.224 48.789 51.974 0.00 0.00 WT1 +ATOM 22041 H1 TIP3W7631 18.931 49.410 52.148 0.00 0.00 WT1 +ATOM 22042 H2 TIP3W7631 18.630 48.107 51.440 0.00 0.00 WT1 +ATOM 22043 OH2 TIP3W7632 56.852 70.135 55.667 0.00 0.00 WT1 +ATOM 22044 H1 TIP3W7632 57.327 70.953 55.811 0.00 0.00 WT1 +ATOM 22045 H2 TIP3W7632 57.297 69.498 56.225 0.00 0.00 WT1 +ATOM 22046 OH2 TIP3W7633 62.525 20.353 68.415 0.00 0.00 WT1 +ATOM 22047 H1 TIP3W7633 62.928 19.491 68.520 0.00 0.00 WT1 +ATOM 22048 H2 TIP3W7633 63.027 20.769 67.714 0.00 0.00 WT1 +ATOM 22049 OH2 TIP3W7634 29.652 68.849 52.970 0.00 0.00 WT1 +ATOM 22050 H1 TIP3W7634 29.341 69.588 52.447 0.00 0.00 WT1 +ATOM 22051 H2 TIP3W7634 29.244 68.973 53.827 0.00 0.00 WT1 +ATOM 22052 OH2 TIP3W7635 47.762 11.352 19.295 0.00 0.00 WT1 +ATOM 22053 H1 TIP3W7635 46.913 11.787 19.373 0.00 0.00 WT1 +ATOM 22054 H2 TIP3W7635 48.150 11.725 18.503 0.00 0.00 WT1 +ATOM 22055 OH2 TIP3W7636 21.851 22.957 13.144 0.00 0.00 WT1 +ATOM 22056 H1 TIP3W7636 21.197 22.748 12.478 0.00 0.00 WT1 +ATOM 22057 H2 TIP3W7636 22.583 23.332 12.653 0.00 0.00 WT1 +ATOM 22058 OH2 TIP3W7637 37.522 38.343 29.971 0.00 0.00 WT1 +ATOM 22059 H1 TIP3W7637 38.146 37.746 29.558 0.00 0.00 WT1 +ATOM 22060 H2 TIP3W7637 38.014 38.749 30.684 0.00 0.00 WT1 +ATOM 22061 OH2 TIP3W7638 38.389 52.753 13.407 0.00 0.00 WT1 +ATOM 22062 H1 TIP3W7638 38.196 52.407 14.278 0.00 0.00 WT1 +ATOM 22063 H2 TIP3W7638 38.283 52.003 12.822 0.00 0.00 WT1 +ATOM 22064 OH2 TIP3W7639 23.382 16.687 38.116 0.00 0.00 WT1 +ATOM 22065 H1 TIP3W7639 23.910 16.781 38.909 0.00 0.00 WT1 +ATOM 22066 H2 TIP3W7639 22.494 16.916 38.390 0.00 0.00 WT1 +ATOM 22067 OH2 TIP3W7640 61.754 4.283 11.931 0.00 0.00 WT1 +ATOM 22068 H1 TIP3W7640 61.989 4.748 11.128 0.00 0.00 WT1 +ATOM 22069 H2 TIP3W7640 61.330 4.946 12.476 0.00 0.00 WT1 +ATOM 22070 OH2 TIP3W7641 47.210 4.577 43.617 0.00 0.00 WT1 +ATOM 22071 H1 TIP3W7641 47.860 4.345 42.954 0.00 0.00 WT1 +ATOM 22072 H2 TIP3W7641 46.392 4.197 43.296 0.00 0.00 WT1 +ATOM 22073 OH2 TIP3W7642 68.480 57.156 53.093 0.00 0.00 WT1 +ATOM 22074 H1 TIP3W7642 68.171 57.992 53.443 0.00 0.00 WT1 +ATOM 22075 H2 TIP3W7642 69.196 57.393 52.504 0.00 0.00 WT1 +ATOM 22076 OH2 TIP3W7643 49.703 19.932 33.386 0.00 0.00 WT1 +ATOM 22077 H1 TIP3W7643 49.763 19.491 34.233 0.00 0.00 WT1 +ATOM 22078 H2 TIP3W7643 50.558 20.346 33.269 0.00 0.00 WT1 +ATOM 22079 OH2 TIP3W7644 62.615 32.828 27.092 0.00 0.00 WT1 +ATOM 22080 H1 TIP3W7644 62.680 32.057 27.656 0.00 0.00 WT1 +ATOM 22081 H2 TIP3W7644 63.497 32.943 26.740 0.00 0.00 WT1 +ATOM 22082 OH2 TIP3W7645 12.581 68.733 36.341 0.00 0.00 WT1 +ATOM 22083 H1 TIP3W7645 13.147 69.285 36.881 0.00 0.00 WT1 +ATOM 22084 H2 TIP3W7645 11.703 69.092 36.469 0.00 0.00 WT1 +ATOM 22085 OH2 TIP3W7646 50.646 68.881 45.150 0.00 0.00 WT1 +ATOM 22086 H1 TIP3W7646 50.232 68.546 45.946 0.00 0.00 WT1 +ATOM 22087 H2 TIP3W7646 50.031 69.535 44.817 0.00 0.00 WT1 +ATOM 22088 OH2 TIP3W7647 35.836 69.605 61.061 0.00 0.00 WT1 +ATOM 22089 H1 TIP3W7647 35.548 70.041 61.863 0.00 0.00 WT1 +ATOM 22090 H2 TIP3W7647 36.522 69.003 61.348 0.00 0.00 WT1 +ATOM 22091 OH2 TIP3W7648 40.281 59.430 14.394 0.00 0.00 WT1 +ATOM 22092 H1 TIP3W7648 40.229 59.199 15.322 0.00 0.00 WT1 +ATOM 22093 H2 TIP3W7648 40.486 60.365 14.391 0.00 0.00 WT1 +ATOM 22094 OH2 TIP3W7649 67.359 10.764 70.209 0.00 0.00 WT1 +ATOM 22095 H1 TIP3W7649 68.154 10.862 70.733 0.00 0.00 WT1 +ATOM 22096 H2 TIP3W7649 67.347 11.537 69.644 0.00 0.00 WT1 +ATOM 22097 OH2 TIP3W7650 10.514 38.490 54.322 0.00 0.00 WT1 +ATOM 22098 H1 TIP3W7650 10.504 38.557 55.277 0.00 0.00 WT1 +ATOM 22099 H2 TIP3W7650 11.441 38.414 54.096 0.00 0.00 WT1 +ATOM 22100 OH2 TIP3W7651 12.657 33.498 41.338 0.00 0.00 WT1 +ATOM 22101 H1 TIP3W7651 12.086 32.945 40.805 0.00 0.00 WT1 +ATOM 22102 H2 TIP3W7651 12.247 33.503 42.203 0.00 0.00 WT1 +ATOM 22103 OH2 TIP3W7652 17.072 52.008 16.952 0.00 0.00 WT1 +ATOM 22104 H1 TIP3W7652 16.814 52.472 16.155 0.00 0.00 WT1 +ATOM 22105 H2 TIP3W7652 16.259 51.622 17.278 0.00 0.00 WT1 +ATOM 22106 OH2 TIP3W7653 59.651 9.590 30.635 0.00 0.00 WT1 +ATOM 22107 H1 TIP3W7653 59.010 9.975 31.233 0.00 0.00 WT1 +ATOM 22108 H2 TIP3W7653 60.095 10.342 30.243 0.00 0.00 WT1 +ATOM 22109 OH2 TIP3W7654 39.321 23.945 3.204 0.00 0.00 WT1 +ATOM 22110 H1 TIP3W7654 38.649 24.511 3.583 0.00 0.00 WT1 +ATOM 22111 H2 TIP3W7654 39.832 23.643 3.954 0.00 0.00 WT1 +ATOM 22112 OH2 TIP3W7655 10.685 49.628 30.403 0.00 0.00 WT1 +ATOM 22113 H1 TIP3W7655 10.287 48.971 29.832 0.00 0.00 WT1 +ATOM 22114 H2 TIP3W7655 11.079 50.261 29.802 0.00 0.00 WT1 +ATOM 22115 OH2 TIP3W7656 57.239 2.942 21.128 0.00 0.00 WT1 +ATOM 22116 H1 TIP3W7656 56.728 2.141 21.241 0.00 0.00 WT1 +ATOM 22117 H2 TIP3W7656 56.590 3.645 21.142 0.00 0.00 WT1 +ATOM 22118 OH2 TIP3W7657 67.855 24.783 55.154 0.00 0.00 WT1 +ATOM 22119 H1 TIP3W7657 67.258 24.037 55.094 0.00 0.00 WT1 +ATOM 22120 H2 TIP3W7657 68.497 24.632 54.461 0.00 0.00 WT1 +ATOM 22121 OH2 TIP3W7658 34.819 24.415 50.296 0.00 0.00 WT1 +ATOM 22122 H1 TIP3W7658 35.201 25.234 49.981 0.00 0.00 WT1 +ATOM 22123 H2 TIP3W7658 34.024 24.682 50.756 0.00 0.00 WT1 +ATOM 22124 OH2 TIP3W7659 37.687 24.443 16.638 0.00 0.00 WT1 +ATOM 22125 H1 TIP3W7659 37.475 23.522 16.483 0.00 0.00 WT1 +ATOM 22126 H2 TIP3W7659 38.641 24.484 16.571 0.00 0.00 WT1 +ATOM 22127 OH2 TIP3W7660 23.926 3.639 40.139 0.00 0.00 WT1 +ATOM 22128 H1 TIP3W7660 23.675 2.753 39.879 0.00 0.00 WT1 +ATOM 22129 H2 TIP3W7660 23.431 4.211 39.553 0.00 0.00 WT1 +ATOM 22130 OH2 TIP3W7661 69.266 59.692 59.201 0.00 0.00 WT1 +ATOM 22131 H1 TIP3W7661 68.711 59.493 59.955 0.00 0.00 WT1 +ATOM 22132 H2 TIP3W7661 70.059 59.174 59.343 0.00 0.00 WT1 +ATOM 22133 OH2 TIP3W7662 36.474 45.871 4.650 0.00 0.00 WT1 +ATOM 22134 H1 TIP3W7662 36.344 46.514 3.953 0.00 0.00 WT1 +ATOM 22135 H2 TIP3W7662 35.731 45.273 4.567 0.00 0.00 WT1 +ATOM 22136 OH2 TIP3W7663 47.465 0.678 6.316 0.00 0.00 WT1 +ATOM 22137 H1 TIP3W7663 48.304 0.930 5.930 0.00 0.00 WT1 +ATOM 22138 H2 TIP3W7663 46.815 0.915 5.655 0.00 0.00 WT1 +ATOM 22139 OH2 TIP3W7665 14.571 0.368 56.795 0.00 0.00 WT1 +ATOM 22140 H1 TIP3W7665 15.493 0.378 56.538 0.00 0.00 WT1 +ATOM 22141 H2 TIP3W7665 14.091 0.338 55.968 0.00 0.00 WT1 +ATOM 22142 OH2 TIP3W7666 69.295 42.162 25.571 0.00 0.00 WT1 +ATOM 22143 H1 TIP3W7666 68.891 42.831 25.019 0.00 0.00 WT1 +ATOM 22144 H2 TIP3W7666 70.149 42.002 25.169 0.00 0.00 WT1 +ATOM 22145 OH2 TIP3W7667 31.325 17.447 44.427 0.00 0.00 WT1 +ATOM 22146 H1 TIP3W7667 31.923 17.838 43.791 0.00 0.00 WT1 +ATOM 22147 H2 TIP3W7667 30.769 18.172 44.712 0.00 0.00 WT1 +ATOM 22148 OH2 TIP3W7668 32.720 29.740 64.956 0.00 0.00 WT1 +ATOM 22149 H1 TIP3W7668 32.624 28.866 65.332 0.00 0.00 WT1 +ATOM 22150 H2 TIP3W7668 32.954 29.584 64.042 0.00 0.00 WT1 +ATOM 22151 OH2 TIP3W7669 56.675 53.871 6.718 0.00 0.00 WT1 +ATOM 22152 H1 TIP3W7669 55.778 53.645 6.966 0.00 0.00 WT1 +ATOM 22153 H2 TIP3W7669 57.146 53.038 6.736 0.00 0.00 WT1 +ATOM 22154 OH2 TIP3W7670 0.761 17.578 43.222 0.00 0.00 WT1 +ATOM 22155 H1 TIP3W7670 1.451 16.976 42.942 0.00 0.00 WT1 +ATOM 22156 H2 TIP3W7670 0.338 17.852 42.408 0.00 0.00 WT1 +ATOM 22157 OH2 TIP3W7671 41.783 37.358 14.491 0.00 0.00 WT1 +ATOM 22158 H1 TIP3W7671 42.039 37.483 13.577 0.00 0.00 WT1 +ATOM 22159 H2 TIP3W7671 40.947 36.894 14.445 0.00 0.00 WT1 +ATOM 22160 OH2 TIP3W7672 22.552 59.398 33.568 0.00 0.00 WT1 +ATOM 22161 H1 TIP3W7672 22.443 58.998 32.705 0.00 0.00 WT1 +ATOM 22162 H2 TIP3W7672 22.459 58.670 34.182 0.00 0.00 WT1 +ATOM 22163 OH2 TIP3W7673 53.408 24.113 12.530 0.00 0.00 WT1 +ATOM 22164 H1 TIP3W7673 53.098 23.891 11.652 0.00 0.00 WT1 +ATOM 22165 H2 TIP3W7673 52.675 23.891 13.106 0.00 0.00 WT1 +ATOM 22166 OH2 TIP3W7674 29.725 31.423 6.227 0.00 0.00 WT1 +ATOM 22167 H1 TIP3W7674 29.990 32.191 6.733 0.00 0.00 WT1 +ATOM 22168 H2 TIP3W7674 28.776 31.511 6.138 0.00 0.00 WT1 +ATOM 22169 OH2 TIP3W7676 4.330 35.010 47.723 0.00 0.00 WT1 +ATOM 22170 H1 TIP3W7676 4.993 35.433 48.269 0.00 0.00 WT1 +ATOM 22171 H2 TIP3W7676 3.567 35.585 47.783 0.00 0.00 WT1 +ATOM 22172 OH2 TIP3W7677 9.533 14.277 61.756 0.00 0.00 WT1 +ATOM 22173 H1 TIP3W7677 10.084 14.846 61.219 0.00 0.00 WT1 +ATOM 22174 H2 TIP3W7677 9.691 14.568 62.654 0.00 0.00 WT1 +ATOM 22175 OH2 TIP3W7678 62.790 27.642 7.187 0.00 0.00 WT1 +ATOM 22176 H1 TIP3W7678 62.337 27.389 7.991 0.00 0.00 WT1 +ATOM 22177 H2 TIP3W7678 63.153 26.824 6.848 0.00 0.00 WT1 +ATOM 22178 OH2 TIP3W7679 60.073 16.791 20.554 0.00 0.00 WT1 +ATOM 22179 H1 TIP3W7679 60.656 17.509 20.800 0.00 0.00 WT1 +ATOM 22180 H2 TIP3W7679 60.357 16.055 21.096 0.00 0.00 WT1 +ATOM 22181 OH2 TIP3W7680 3.310 15.472 55.190 0.00 0.00 WT1 +ATOM 22182 H1 TIP3W7680 2.665 16.146 54.973 0.00 0.00 WT1 +ATOM 22183 H2 TIP3W7680 3.058 15.171 56.063 0.00 0.00 WT1 +ATOM 22184 OH2 TIP3W7682 66.066 68.109 9.562 0.00 0.00 WT1 +ATOM 22185 H1 TIP3W7682 66.035 67.991 8.613 0.00 0.00 WT1 +ATOM 22186 H2 TIP3W7682 66.634 67.405 9.874 0.00 0.00 WT1 +ATOM 22187 OH2 TIP3W7683 19.440 66.301 15.370 0.00 0.00 WT1 +ATOM 22188 H1 TIP3W7683 18.601 66.573 15.741 0.00 0.00 WT1 +ATOM 22189 H2 TIP3W7683 19.377 66.526 14.442 0.00 0.00 WT1 +ATOM 22190 OH2 TIP3W7684 42.522 60.172 57.592 0.00 0.00 WT1 +ATOM 22191 H1 TIP3W7684 42.381 59.925 58.506 0.00 0.00 WT1 +ATOM 22192 H2 TIP3W7684 43.308 60.718 57.610 0.00 0.00 WT1 +ATOM 22193 OH2 TIP3W7685 37.829 6.134 6.568 0.00 0.00 WT1 +ATOM 22194 H1 TIP3W7685 38.167 6.958 6.918 0.00 0.00 WT1 +ATOM 22195 H2 TIP3W7685 37.888 5.520 7.300 0.00 0.00 WT1 +ATOM 22196 OH2 TIP3W7687 35.473 29.070 69.847 0.00 0.00 WT1 +ATOM 22197 H1 TIP3W7687 35.299 29.762 70.485 0.00 0.00 WT1 +ATOM 22198 H2 TIP3W7687 35.913 29.515 69.123 0.00 0.00 WT1 +ATOM 22199 OH2 TIP3W7688 17.377 33.618 5.169 0.00 0.00 WT1 +ATOM 22200 H1 TIP3W7688 17.985 33.094 4.648 0.00 0.00 WT1 +ATOM 22201 H2 TIP3W7688 17.788 34.480 5.224 0.00 0.00 WT1 +ATOM 22202 OH2 TIP3W7689 5.409 60.921 25.078 0.00 0.00 WT1 +ATOM 22203 H1 TIP3W7689 4.493 61.136 24.906 0.00 0.00 WT1 +ATOM 22204 H2 TIP3W7689 5.390 60.014 25.384 0.00 0.00 WT1 +ATOM 22205 OH2 TIP3W7690 59.647 24.434 43.932 0.00 0.00 WT1 +ATOM 22206 H1 TIP3W7690 59.503 23.488 43.905 0.00 0.00 WT1 +ATOM 22207 H2 TIP3W7690 59.241 24.761 43.129 0.00 0.00 WT1 +ATOM 22208 OH2 TIP3W7691 51.872 57.767 10.668 0.00 0.00 WT1 +ATOM 22209 H1 TIP3W7691 51.359 57.131 11.167 0.00 0.00 WT1 +ATOM 22210 H2 TIP3W7691 52.782 57.516 10.824 0.00 0.00 WT1 +ATOM 22211 OH2 TIP3W7692 31.313 38.053 54.718 0.00 0.00 WT1 +ATOM 22212 H1 TIP3W7692 30.956 38.644 55.380 0.00 0.00 WT1 +ATOM 22213 H2 TIP3W7692 30.701 38.115 53.984 0.00 0.00 WT1 +ATOM 22214 OH2 TIP3W7693 45.861 14.472 59.469 0.00 0.00 WT1 +ATOM 22215 H1 TIP3W7693 46.052 13.599 59.810 0.00 0.00 WT1 +ATOM 22216 H2 TIP3W7693 45.241 14.321 58.756 0.00 0.00 WT1 +ATOM 22217 OH2 TIP3W7694 47.902 66.933 26.674 0.00 0.00 WT1 +ATOM 22218 H1 TIP3W7694 47.453 67.757 26.488 0.00 0.00 WT1 +ATOM 22219 H2 TIP3W7694 47.356 66.263 26.262 0.00 0.00 WT1 +ATOM 22220 OH2 TIP3W7695 31.877 10.391 39.837 0.00 0.00 WT1 +ATOM 22221 H1 TIP3W7695 32.429 9.737 39.409 0.00 0.00 WT1 +ATOM 22222 H2 TIP3W7695 30.999 10.225 39.494 0.00 0.00 WT1 +ATOM 22223 OH2 TIP3W7696 15.556 58.131 32.636 0.00 0.00 WT1 +ATOM 22224 H1 TIP3W7696 16.168 57.685 32.051 0.00 0.00 WT1 +ATOM 22225 H2 TIP3W7696 14.710 57.721 32.458 0.00 0.00 WT1 +ATOM 22226 OH2 TIP3W7698 68.801 53.554 57.697 0.00 0.00 WT1 +ATOM 22227 H1 TIP3W7698 69.254 53.766 58.514 0.00 0.00 WT1 +ATOM 22228 H2 TIP3W7698 69.451 53.720 57.014 0.00 0.00 WT1 +ATOM 22229 OH2 TIP3W7699 7.611 27.872 51.326 0.00 0.00 WT1 +ATOM 22230 H1 TIP3W7699 7.091 27.078 51.202 0.00 0.00 WT1 +ATOM 22231 H2 TIP3W7699 7.946 28.078 50.453 0.00 0.00 WT1 +ATOM 22232 OH2 TIP3W7701 15.626 32.863 17.170 0.00 0.00 WT1 +ATOM 22233 H1 TIP3W7701 15.717 31.958 16.873 0.00 0.00 WT1 +ATOM 22234 H2 TIP3W7701 14.712 33.084 16.990 0.00 0.00 WT1 +ATOM 22235 OH2 TIP3W7702 39.030 23.272 62.120 0.00 0.00 WT1 +ATOM 22236 H1 TIP3W7702 39.437 23.292 62.986 0.00 0.00 WT1 +ATOM 22237 H2 TIP3W7702 39.031 22.347 61.875 0.00 0.00 WT1 +ATOM 22238 OH2 TIP3W7703 71.116 20.090 44.698 0.00 0.00 WT1 +ATOM 22239 H1 TIP3W7703 71.044 19.357 44.087 0.00 0.00 WT1 +ATOM 22240 H2 TIP3W7703 70.234 20.458 44.737 0.00 0.00 WT1 +ATOM 22241 OH2 TIP3W7704 5.274 10.899 66.365 0.00 0.00 WT1 +ATOM 22242 H1 TIP3W7704 5.210 11.481 67.122 0.00 0.00 WT1 +ATOM 22243 H2 TIP3W7704 5.812 11.381 65.736 0.00 0.00 WT1 +ATOM 22244 OH2 TIP3W7705 51.861 49.470 46.343 0.00 0.00 WT1 +ATOM 22245 H1 TIP3W7705 52.115 50.382 46.206 0.00 0.00 WT1 +ATOM 22246 H2 TIP3W7705 51.247 49.499 47.077 0.00 0.00 WT1 +ATOM 22247 OH2 TIP3W7706 26.918 69.290 10.479 0.00 0.00 WT1 +ATOM 22248 H1 TIP3W7706 26.317 69.566 11.171 0.00 0.00 WT1 +ATOM 22249 H2 TIP3W7706 26.371 69.231 9.695 0.00 0.00 WT1 +ATOM 22250 OH2 TIP3W7707 1.272 42.423 49.368 0.00 0.00 WT1 +ATOM 22251 H1 TIP3W7707 1.181 41.768 48.675 0.00 0.00 WT1 +ATOM 22252 H2 TIP3W7707 2.173 42.735 49.286 0.00 0.00 WT1 +ATOM 22253 OH2 TIP3W7708 17.413 34.090 26.763 0.00 0.00 WT1 +ATOM 22254 H1 TIP3W7708 16.955 33.694 26.022 0.00 0.00 WT1 +ATOM 22255 H2 TIP3W7708 18.001 34.732 26.366 0.00 0.00 WT1 +ATOM 22256 OH2 TIP3W7709 48.917 47.784 2.392 0.00 0.00 WT1 +ATOM 22257 H1 TIP3W7709 48.925 47.504 1.476 0.00 0.00 WT1 +ATOM 22258 H2 TIP3W7709 47.990 47.794 2.632 0.00 0.00 WT1 +ATOM 22259 OH2 TIP3W7710 26.298 34.546 64.245 0.00 0.00 WT1 +ATOM 22260 H1 TIP3W7710 26.221 33.784 63.672 0.00 0.00 WT1 +ATOM 22261 H2 TIP3W7710 26.996 35.072 63.853 0.00 0.00 WT1 +ATOM 22262 OH2 TIP3W7711 61.162 68.882 17.636 0.00 0.00 WT1 +ATOM 22263 H1 TIP3W7711 61.553 68.791 18.504 0.00 0.00 WT1 +ATOM 22264 H2 TIP3W7711 61.601 69.641 17.253 0.00 0.00 WT1 +ATOM 22265 OH2 TIP3W7712 43.414 65.493 69.661 0.00 0.00 WT1 +ATOM 22266 H1 TIP3W7712 43.109 64.695 69.230 0.00 0.00 WT1 +ATOM 22267 H2 TIP3W7712 43.243 66.189 69.027 0.00 0.00 WT1 +ATOM 22268 OH2 TIP3W7713 11.405 9.248 4.138 0.00 0.00 WT1 +ATOM 22269 H1 TIP3W7713 11.553 9.868 3.425 0.00 0.00 WT1 +ATOM 22270 H2 TIP3W7713 12.026 9.511 4.818 0.00 0.00 WT1 +ATOM 22271 OH2 TIP3W7714 68.078 49.958 67.125 0.00 0.00 WT1 +ATOM 22272 H1 TIP3W7714 67.644 50.811 67.095 0.00 0.00 WT1 +ATOM 22273 H2 TIP3W7714 67.792 49.515 66.326 0.00 0.00 WT1 +ATOM 22274 OH2 TIP3W7715 15.815 42.990 51.199 0.00 0.00 WT1 +ATOM 22275 H1 TIP3W7715 15.973 43.022 50.255 0.00 0.00 WT1 +ATOM 22276 H2 TIP3W7715 16.037 43.867 51.509 0.00 0.00 WT1 +ATOM 22277 OH2 TIP3W7716 18.695 26.164 19.884 0.00 0.00 WT1 +ATOM 22278 H1 TIP3W7716 19.081 25.594 19.219 0.00 0.00 WT1 +ATOM 22279 H2 TIP3W7716 17.782 26.264 19.613 0.00 0.00 WT1 +ATOM 22280 OH2 TIP3W7717 3.829 59.548 56.795 0.00 0.00 WT1 +ATOM 22281 H1 TIP3W7717 3.991 58.908 57.488 0.00 0.00 WT1 +ATOM 22282 H2 TIP3W7717 4.701 59.843 56.532 0.00 0.00 WT1 +ATOM 22283 OH2 TIP3W7718 35.981 66.730 49.452 0.00 0.00 WT1 +ATOM 22284 H1 TIP3W7718 35.533 66.315 48.716 0.00 0.00 WT1 +ATOM 22285 H2 TIP3W7718 36.866 66.366 49.431 0.00 0.00 WT1 +ATOM 22286 OH2 TIP3W7719 22.371 51.994 63.573 0.00 0.00 WT1 +ATOM 22287 H1 TIP3W7719 23.215 52.415 63.738 0.00 0.00 WT1 +ATOM 22288 H2 TIP3W7719 21.728 52.696 63.678 0.00 0.00 WT1 +ATOM 22289 OH2 TIP3W7720 48.738 57.907 62.108 0.00 0.00 WT1 +ATOM 22290 H1 TIP3W7720 49.628 57.954 62.459 0.00 0.00 WT1 +ATOM 22291 H2 TIP3W7720 48.512 58.814 61.904 0.00 0.00 WT1 +ATOM 22292 OH2 TIP3W7723 45.868 19.429 50.408 0.00 0.00 WT1 +ATOM 22293 H1 TIP3W7723 46.568 19.851 49.911 0.00 0.00 WT1 +ATOM 22294 H2 TIP3W7723 45.368 20.155 50.783 0.00 0.00 WT1 +ATOM 22295 OH2 TIP3W7724 41.479 30.271 5.395 0.00 0.00 WT1 +ATOM 22296 H1 TIP3W7724 42.223 30.364 4.800 0.00 0.00 WT1 +ATOM 22297 H2 TIP3W7724 41.862 30.327 6.270 0.00 0.00 WT1 +ATOM 22298 OH2 TIP3W7725 19.643 5.672 52.797 0.00 0.00 WT1 +ATOM 22299 H1 TIP3W7725 18.733 5.966 52.812 0.00 0.00 WT1 +ATOM 22300 H2 TIP3W7725 20.145 6.429 53.101 0.00 0.00 WT1 +ATOM 22301 OH2 TIP3W7726 36.168 6.407 35.940 0.00 0.00 WT1 +ATOM 22302 H1 TIP3W7726 36.528 6.324 35.057 0.00 0.00 WT1 +ATOM 22303 H2 TIP3W7726 35.375 6.932 35.827 0.00 0.00 WT1 +ATOM 22304 OH2 TIP3W7727 66.555 55.523 40.300 0.00 0.00 WT1 +ATOM 22305 H1 TIP3W7727 66.006 55.576 41.083 0.00 0.00 WT1 +ATOM 22306 H2 TIP3W7727 66.215 54.769 39.819 0.00 0.00 WT1 +ATOM 22307 OH2 TIP3W7728 33.066 1.775 54.981 0.00 0.00 WT1 +ATOM 22308 H1 TIP3W7728 33.304 1.352 55.806 0.00 0.00 WT1 +ATOM 22309 H2 TIP3W7728 32.396 2.414 55.223 0.00 0.00 WT1 +ATOM 22310 OH2 TIP3W7729 27.015 59.968 43.572 0.00 0.00 WT1 +ATOM 22311 H1 TIP3W7729 27.530 60.008 42.765 0.00 0.00 WT1 +ATOM 22312 H2 TIP3W7729 26.387 60.686 43.491 0.00 0.00 WT1 +ATOM 22313 OH2 TIP3W7730 63.454 48.343 2.774 0.00 0.00 WT1 +ATOM 22314 H1 TIP3W7730 63.760 48.501 3.667 0.00 0.00 WT1 +ATOM 22315 H2 TIP3W7730 62.508 48.480 2.816 0.00 0.00 WT1 +ATOM 22316 OH2 TIP3W7731 6.473 41.725 32.392 0.00 0.00 WT1 +ATOM 22317 H1 TIP3W7731 5.767 41.756 31.746 0.00 0.00 WT1 +ATOM 22318 H2 TIP3W7731 6.893 42.583 32.329 0.00 0.00 WT1 +ATOM 22319 OH2 TIP3W7732 29.393 64.089 10.665 0.00 0.00 WT1 +ATOM 22320 H1 TIP3W7732 30.094 64.431 11.219 0.00 0.00 WT1 +ATOM 22321 H2 TIP3W7732 28.931 64.868 10.354 0.00 0.00 WT1 +ATOM 22322 OH2 TIP3W7733 13.331 23.036 67.518 0.00 0.00 WT1 +ATOM 22323 H1 TIP3W7733 13.507 22.753 68.416 0.00 0.00 WT1 +ATOM 22324 H2 TIP3W7733 13.720 22.354 66.971 0.00 0.00 WT1 +ATOM 22325 OH2 TIP3W7734 29.040 54.016 42.510 0.00 0.00 WT1 +ATOM 22326 H1 TIP3W7734 29.595 53.373 42.067 0.00 0.00 WT1 +ATOM 22327 H2 TIP3W7734 28.690 54.558 41.804 0.00 0.00 WT1 +ATOM 22328 OH2 TIP3W7735 41.740 1.761 40.534 0.00 0.00 WT1 +ATOM 22329 H1 TIP3W7735 41.222 1.253 41.158 0.00 0.00 WT1 +ATOM 22330 H2 TIP3W7735 41.091 2.226 40.006 0.00 0.00 WT1 +ATOM 22331 OH2 TIP3W7736 69.456 5.090 43.268 0.00 0.00 WT1 +ATOM 22332 H1 TIP3W7736 69.824 5.132 44.151 0.00 0.00 WT1 +ATOM 22333 H2 TIP3W7736 68.689 5.661 43.300 0.00 0.00 WT1 +ATOM 22334 OH2 TIP3W7737 19.752 27.038 11.789 0.00 0.00 WT1 +ATOM 22335 H1 TIP3W7737 19.240 27.651 12.317 0.00 0.00 WT1 +ATOM 22336 H2 TIP3W7737 20.403 27.585 11.351 0.00 0.00 WT1 +ATOM 22337 OH2 TIP3W7738 4.027 9.235 36.780 0.00 0.00 WT1 +ATOM 22338 H1 TIP3W7738 3.107 9.199 36.522 0.00 0.00 WT1 +ATOM 22339 H2 TIP3W7738 4.331 10.087 36.467 0.00 0.00 WT1 +ATOM 22340 OH2 TIP3W7739 67.410 34.083 54.909 0.00 0.00 WT1 +ATOM 22341 H1 TIP3W7739 67.847 34.331 55.723 0.00 0.00 WT1 +ATOM 22342 H2 TIP3W7739 68.122 33.828 54.322 0.00 0.00 WT1 +ATOM 22343 OH2 TIP3W7740 51.372 67.033 24.557 0.00 0.00 WT1 +ATOM 22344 H1 TIP3W7740 52.083 67.662 24.439 0.00 0.00 WT1 +ATOM 22345 H2 TIP3W7740 51.618 66.536 25.338 0.00 0.00 WT1 +ATOM 22346 OH2 TIP3W7741 58.857 23.040 0.702 0.00 0.00 WT1 +ATOM 22347 H1 TIP3W7741 59.714 22.721 0.419 0.00 0.00 WT1 +ATOM 22348 H2 TIP3W7741 58.922 23.088 1.656 0.00 0.00 WT1 +ATOM 22349 OH2 TIP3W7742 10.290 60.130 3.106 0.00 0.00 WT1 +ATOM 22350 H1 TIP3W7742 10.970 60.798 3.027 0.00 0.00 WT1 +ATOM 22351 H2 TIP3W7742 10.771 59.307 3.194 0.00 0.00 WT1 +ATOM 22352 OH2 TIP3W7743 58.954 17.691 51.378 0.00 0.00 WT1 +ATOM 22353 H1 TIP3W7743 59.823 18.055 51.211 0.00 0.00 WT1 +ATOM 22354 H2 TIP3W7743 58.548 17.632 50.514 0.00 0.00 WT1 +ATOM 22355 OH2 TIP3W7744 10.457 42.471 41.109 0.00 0.00 WT1 +ATOM 22356 H1 TIP3W7744 9.691 42.031 40.740 0.00 0.00 WT1 +ATOM 22357 H2 TIP3W7744 10.138 43.338 41.359 0.00 0.00 WT1 +ATOM 22358 OH2 TIP3W7745 5.031 18.222 46.332 0.00 0.00 WT1 +ATOM 22359 H1 TIP3W7745 4.278 18.185 46.921 0.00 0.00 WT1 +ATOM 22360 H2 TIP3W7745 5.790 18.104 46.904 0.00 0.00 WT1 +ATOM 22361 OH2 TIP3W7746 21.038 17.710 39.655 0.00 0.00 WT1 +ATOM 22362 H1 TIP3W7746 20.273 17.141 39.739 0.00 0.00 WT1 +ATOM 22363 H2 TIP3W7746 21.445 17.695 40.521 0.00 0.00 WT1 +ATOM 22364 OH2 TIP3W7747 67.198 68.559 44.724 0.00 0.00 WT1 +ATOM 22365 H1 TIP3W7747 67.525 67.734 44.366 0.00 0.00 WT1 +ATOM 22366 H2 TIP3W7747 66.254 68.531 44.567 0.00 0.00 WT1 +ATOM 22367 OH2 TIP3W7748 59.312 27.608 21.854 0.00 0.00 WT1 +ATOM 22368 H1 TIP3W7748 59.348 27.907 22.762 0.00 0.00 WT1 +ATOM 22369 H2 TIP3W7748 60.059 27.016 21.766 0.00 0.00 WT1 +ATOM 22370 OH2 TIP3W7749 3.710 64.834 24.543 0.00 0.00 WT1 +ATOM 22371 H1 TIP3W7749 3.819 63.883 24.535 0.00 0.00 WT1 +ATOM 22372 H2 TIP3W7749 2.773 64.967 24.687 0.00 0.00 WT1 +ATOM 22373 OH2 TIP3W7750 45.032 5.451 47.139 0.00 0.00 WT1 +ATOM 22374 H1 TIP3W7750 45.024 4.644 46.625 0.00 0.00 WT1 +ATOM 22375 H2 TIP3W7750 44.163 5.830 47.005 0.00 0.00 WT1 +ATOM 22376 OH2 TIP3W7751 67.590 6.522 34.366 0.00 0.00 WT1 +ATOM 22377 H1 TIP3W7751 67.950 6.531 35.253 0.00 0.00 WT1 +ATOM 22378 H2 TIP3W7751 67.080 5.714 34.322 0.00 0.00 WT1 +ATOM 22379 OH2 TIP3W7752 10.281 4.907 17.849 0.00 0.00 WT1 +ATOM 22380 H1 TIP3W7752 10.234 5.537 17.130 0.00 0.00 WT1 +ATOM 22381 H2 TIP3W7752 10.824 4.195 17.510 0.00 0.00 WT1 +ATOM 22382 OH2 TIP3W7753 39.758 53.256 67.501 0.00 0.00 WT1 +ATOM 22383 H1 TIP3W7753 39.971 52.332 67.366 0.00 0.00 WT1 +ATOM 22384 H2 TIP3W7753 40.262 53.718 66.832 0.00 0.00 WT1 +ATOM 22385 OH2 TIP3W7754 23.683 17.793 53.336 0.00 0.00 WT1 +ATOM 22386 H1 TIP3W7754 23.811 17.598 54.264 0.00 0.00 WT1 +ATOM 22387 H2 TIP3W7754 24.523 18.148 53.046 0.00 0.00 WT1 +ATOM 22388 OH2 TIP3W7755 39.876 65.383 52.426 0.00 0.00 WT1 +ATOM 22389 H1 TIP3W7755 39.952 66.051 53.108 0.00 0.00 WT1 +ATOM 22390 H2 TIP3W7755 40.749 65.339 52.035 0.00 0.00 WT1 +ATOM 22391 OH2 TIP3W7757 43.985 40.732 13.937 0.00 0.00 WT1 +ATOM 22392 H1 TIP3W7757 44.034 41.342 14.673 0.00 0.00 WT1 +ATOM 22393 H2 TIP3W7757 43.199 40.213 14.108 0.00 0.00 WT1 +ATOM 22394 OH2 TIP3W7758 11.173 43.152 6.023 0.00 0.00 WT1 +ATOM 22395 H1 TIP3W7758 11.927 43.617 6.386 0.00 0.00 WT1 +ATOM 22396 H2 TIP3W7758 11.311 42.239 6.274 0.00 0.00 WT1 +ATOM 22397 OH2 TIP3W7759 26.333 69.797 35.179 0.00 0.00 WT1 +ATOM 22398 H1 TIP3W7759 25.955 70.676 35.145 0.00 0.00 WT1 +ATOM 22399 H2 TIP3W7759 25.614 69.238 35.473 0.00 0.00 WT1 +ATOM 22400 OH2 TIP3W7760 39.203 43.110 44.840 0.00 0.00 WT1 +ATOM 22401 H1 TIP3W7760 39.823 43.813 45.036 0.00 0.00 WT1 +ATOM 22402 H2 TIP3W7760 39.300 42.495 45.566 0.00 0.00 WT1 +ATOM 22403 OH2 TIP3W7761 42.820 66.728 31.099 0.00 0.00 WT1 +ATOM 22404 H1 TIP3W7761 42.297 66.080 30.627 0.00 0.00 WT1 +ATOM 22405 H2 TIP3W7761 43.200 67.277 30.413 0.00 0.00 WT1 +ATOM 22406 OH2 TIP3W7763 21.202 24.050 53.731 0.00 0.00 WT1 +ATOM 22407 H1 TIP3W7763 21.844 23.347 53.825 0.00 0.00 WT1 +ATOM 22408 H2 TIP3W7763 21.570 24.780 54.229 0.00 0.00 WT1 +ATOM 22409 OH2 TIP3W7764 40.917 59.798 30.901 0.00 0.00 WT1 +ATOM 22410 H1 TIP3W7764 40.861 58.844 30.846 0.00 0.00 WT1 +ATOM 22411 H2 TIP3W7764 41.703 59.962 31.422 0.00 0.00 WT1 +ATOM 22412 OH2 TIP3W7765 43.147 31.153 12.813 0.00 0.00 WT1 +ATOM 22413 H1 TIP3W7765 42.330 30.654 12.828 0.00 0.00 WT1 +ATOM 22414 H2 TIP3W7765 43.377 31.208 11.886 0.00 0.00 WT1 +ATOM 22415 OH2 TIP3W7766 51.564 54.251 37.671 0.00 0.00 WT1 +ATOM 22416 H1 TIP3W7766 52.477 54.326 37.951 0.00 0.00 WT1 +ATOM 22417 H2 TIP3W7766 51.082 54.820 38.271 0.00 0.00 WT1 +ATOM 22418 OH2 TIP3W7767 42.919 46.813 18.539 0.00 0.00 WT1 +ATOM 22419 H1 TIP3W7767 43.537 47.486 18.255 0.00 0.00 WT1 +ATOM 22420 H2 TIP3W7767 43.311 45.990 18.248 0.00 0.00 WT1 +ATOM 22421 OH2 TIP3W7768 63.853 7.392 55.174 0.00 0.00 WT1 +ATOM 22422 H1 TIP3W7768 63.077 6.855 55.335 0.00 0.00 WT1 +ATOM 22423 H2 TIP3W7768 63.689 7.801 54.324 0.00 0.00 WT1 +ATOM 22424 OH2 TIP3W7769 37.340 59.038 26.917 0.00 0.00 WT1 +ATOM 22425 H1 TIP3W7769 37.027 59.057 26.013 0.00 0.00 WT1 +ATOM 22426 H2 TIP3W7769 37.934 58.288 26.950 0.00 0.00 WT1 +ATOM 22427 OH2 TIP3W7770 34.821 5.228 33.610 0.00 0.00 WT1 +ATOM 22428 H1 TIP3W7770 34.184 5.535 34.255 0.00 0.00 WT1 +ATOM 22429 H2 TIP3W7770 34.291 4.932 32.870 0.00 0.00 WT1 +ATOM 22430 OH2 TIP3W7771 17.267 22.570 17.254 0.00 0.00 WT1 +ATOM 22431 H1 TIP3W7771 17.867 21.825 17.233 0.00 0.00 WT1 +ATOM 22432 H2 TIP3W7771 16.663 22.372 17.970 0.00 0.00 WT1 +ATOM 22433 OH2 TIP3W7772 55.660 60.214 54.164 0.00 0.00 WT1 +ATOM 22434 H1 TIP3W7772 55.402 60.665 54.967 0.00 0.00 WT1 +ATOM 22435 H2 TIP3W7772 56.617 60.207 54.189 0.00 0.00 WT1 +ATOM 22436 OH2 TIP3W7773 10.149 7.021 50.542 0.00 0.00 WT1 +ATOM 22437 H1 TIP3W7773 9.340 7.494 50.735 0.00 0.00 WT1 +ATOM 22438 H2 TIP3W7773 10.584 6.934 51.390 0.00 0.00 WT1 +ATOM 22439 OH2 TIP3W7774 1.441 25.021 57.470 0.00 0.00 WT1 +ATOM 22440 H1 TIP3W7774 2.007 24.413 56.995 0.00 0.00 WT1 +ATOM 22441 H2 TIP3W7774 1.566 25.860 57.027 0.00 0.00 WT1 +ATOM 22442 OH2 TIP3W7775 49.746 47.991 34.420 0.00 0.00 WT1 +ATOM 22443 H1 TIP3W7775 49.518 48.172 35.332 0.00 0.00 WT1 +ATOM 22444 H2 TIP3W7775 49.350 47.139 34.238 0.00 0.00 WT1 +ATOM 22445 OH2 TIP3W7776 21.503 6.838 13.727 0.00 0.00 WT1 +ATOM 22446 H1 TIP3W7776 20.732 7.312 13.416 0.00 0.00 WT1 +ATOM 22447 H2 TIP3W7776 21.603 7.113 14.639 0.00 0.00 WT1 +ATOM 22448 OH2 TIP3W7777 56.614 24.042 63.670 0.00 0.00 WT1 +ATOM 22449 H1 TIP3W7777 56.048 24.123 62.903 0.00 0.00 WT1 +ATOM 22450 H2 TIP3W7777 56.030 24.181 64.416 0.00 0.00 WT1 +ATOM 22451 OH2 TIP3W7778 54.990 65.869 40.080 0.00 0.00 WT1 +ATOM 22452 H1 TIP3W7778 54.362 66.480 39.696 0.00 0.00 WT1 +ATOM 22453 H2 TIP3W7778 54.938 66.032 41.022 0.00 0.00 WT1 +ATOM 22454 OH2 TIP3W7779 35.120 65.765 4.882 0.00 0.00 WT1 +ATOM 22455 H1 TIP3W7779 36.040 65.971 5.048 0.00 0.00 WT1 +ATOM 22456 H2 TIP3W7779 34.953 66.106 4.003 0.00 0.00 WT1 +ATOM 22457 OH2 TIP3W7780 41.440 62.009 40.761 0.00 0.00 WT1 +ATOM 22458 H1 TIP3W7780 41.921 62.197 41.567 0.00 0.00 WT1 +ATOM 22459 H2 TIP3W7780 40.520 62.134 40.995 0.00 0.00 WT1 +ATOM 22460 OH2 TIP3W7781 9.523 1.729 38.768 0.00 0.00 WT1 +ATOM 22461 H1 TIP3W7781 9.242 2.267 38.027 0.00 0.00 WT1 +ATOM 22462 H2 TIP3W7781 8.713 1.520 39.232 0.00 0.00 WT1 +ATOM 22463 OH2 TIP3W7782 9.767 22.739 41.330 0.00 0.00 WT1 +ATOM 22464 H1 TIP3W7782 8.997 23.288 41.473 0.00 0.00 WT1 +ATOM 22465 H2 TIP3W7782 10.477 23.359 41.165 0.00 0.00 WT1 +ATOM 22466 OH2 TIP3W7783 38.509 54.498 28.651 0.00 0.00 WT1 +ATOM 22467 H1 TIP3W7783 37.614 54.719 28.392 0.00 0.00 WT1 +ATOM 22468 H2 TIP3W7783 38.462 54.378 29.600 0.00 0.00 WT1 +ATOM 22469 OH2 TIP3W7784 32.379 50.991 57.353 0.00 0.00 WT1 +ATOM 22470 H1 TIP3W7784 31.880 51.751 57.055 0.00 0.00 WT1 +ATOM 22471 H2 TIP3W7784 32.640 50.544 56.548 0.00 0.00 WT1 +ATOM 22472 OH2 TIP3W7785 12.400 50.838 59.149 0.00 0.00 WT1 +ATOM 22473 H1 TIP3W7785 12.507 50.369 58.322 0.00 0.00 WT1 +ATOM 22474 H2 TIP3W7785 11.452 50.917 59.260 0.00 0.00 WT1 +ATOM 22475 OH2 TIP3W7787 15.839 35.465 68.085 0.00 0.00 WT1 +ATOM 22476 H1 TIP3W7787 15.447 36.335 68.004 0.00 0.00 WT1 +ATOM 22477 H2 TIP3W7787 16.573 35.588 68.687 0.00 0.00 WT1 +ATOM 22478 OH2 TIP3W7788 33.726 10.603 23.160 0.00 0.00 WT1 +ATOM 22479 H1 TIP3W7788 34.306 11.319 22.901 0.00 0.00 WT1 +ATOM 22480 H2 TIP3W7788 33.176 10.450 22.392 0.00 0.00 WT1 +ATOM 22481 OH2 TIP3W7789 31.571 19.340 59.675 0.00 0.00 WT1 +ATOM 22482 H1 TIP3W7789 30.866 19.268 59.032 0.00 0.00 WT1 +ATOM 22483 H2 TIP3W7789 31.903 20.231 59.568 0.00 0.00 WT1 +ATOM 22484 OH2 TIP3W7790 29.277 18.952 17.115 0.00 0.00 WT1 +ATOM 22485 H1 TIP3W7790 29.918 18.638 17.752 0.00 0.00 WT1 +ATOM 22486 H2 TIP3W7790 29.685 18.793 16.264 0.00 0.00 WT1 +ATOM 22487 OH2 TIP3W7791 54.350 18.993 69.158 0.00 0.00 WT1 +ATOM 22488 H1 TIP3W7791 53.496 19.340 68.897 0.00 0.00 WT1 +ATOM 22489 H2 TIP3W7791 54.897 19.092 68.379 0.00 0.00 WT1 +ATOM 22490 OH2 TIP3W7792 51.269 12.200 41.021 0.00 0.00 WT1 +ATOM 22491 H1 TIP3W7792 50.458 12.642 40.768 0.00 0.00 WT1 +ATOM 22492 H2 TIP3W7792 51.216 12.128 41.974 0.00 0.00 WT1 +ATOM 22493 OH2 TIP3W7793 27.301 1.117 32.299 0.00 0.00 WT1 +ATOM 22494 H1 TIP3W7793 27.926 1.792 32.566 0.00 0.00 WT1 +ATOM 22495 H2 TIP3W7793 27.574 0.335 32.778 0.00 0.00 WT1 +ATOM 22496 OH2 TIP3W7794 10.448 34.096 20.838 0.00 0.00 WT1 +ATOM 22497 H1 TIP3W7794 9.952 33.280 20.892 0.00 0.00 WT1 +ATOM 22498 H2 TIP3W7794 11.154 33.990 21.476 0.00 0.00 WT1 +ATOM 22499 OH2 TIP3W7796 67.884 2.563 61.789 0.00 0.00 WT1 +ATOM 22500 H1 TIP3W7796 68.416 2.467 62.579 0.00 0.00 WT1 +ATOM 22501 H2 TIP3W7796 67.713 3.503 61.727 0.00 0.00 WT1 +ATOM 22502 OH2 TIP3W7797 23.703 61.601 41.014 0.00 0.00 WT1 +ATOM 22503 H1 TIP3W7797 24.527 61.994 41.302 0.00 0.00 WT1 +ATOM 22504 H2 TIP3W7797 23.087 61.788 41.722 0.00 0.00 WT1 +ATOM 22505 OH2 TIP3W7798 58.715 35.037 50.379 0.00 0.00 WT1 +ATOM 22506 H1 TIP3W7798 59.029 35.940 50.425 0.00 0.00 WT1 +ATOM 22507 H2 TIP3W7798 58.060 35.046 49.681 0.00 0.00 WT1 +ATOM 22508 OH2 TIP3W7799 32.706 63.719 56.999 0.00 0.00 WT1 +ATOM 22509 H1 TIP3W7799 33.298 63.412 56.313 0.00 0.00 WT1 +ATOM 22510 H2 TIP3W7799 33.241 64.307 57.532 0.00 0.00 WT1 +ATOM 22511 OH2 TIP3W7800 56.342 15.400 58.561 0.00 0.00 WT1 +ATOM 22512 H1 TIP3W7800 57.216 15.528 58.193 0.00 0.00 WT1 +ATOM 22513 H2 TIP3W7800 55.805 15.129 57.816 0.00 0.00 WT1 +ATOM 22514 OH2 TIP3W7801 19.392 44.501 60.004 0.00 0.00 WT1 +ATOM 22515 H1 TIP3W7801 20.247 44.071 60.045 0.00 0.00 WT1 +ATOM 22516 H2 TIP3W7801 19.579 45.424 60.177 0.00 0.00 WT1 +ATOM 22517 OH2 TIP3W7802 45.457 16.692 29.089 0.00 0.00 WT1 +ATOM 22518 H1 TIP3W7802 45.229 17.167 29.888 0.00 0.00 WT1 +ATOM 22519 H2 TIP3W7802 44.891 17.069 28.416 0.00 0.00 WT1 +ATOM 22520 OH2 TIP3W7803 34.992 27.267 29.016 0.00 0.00 WT1 +ATOM 22521 H1 TIP3W7803 35.024 27.309 29.971 0.00 0.00 WT1 +ATOM 22522 H2 TIP3W7803 35.880 27.019 28.756 0.00 0.00 WT1 +ATOM 22523 OH2 TIP3W7804 52.582 66.920 51.165 0.00 0.00 WT1 +ATOM 22524 H1 TIP3W7804 53.321 66.911 50.557 0.00 0.00 WT1 +ATOM 22525 H2 TIP3W7804 51.957 67.531 50.773 0.00 0.00 WT1 +ATOM 22526 OH2 TIP3W7805 23.655 4.315 21.404 0.00 0.00 WT1 +ATOM 22527 H1 TIP3W7805 23.694 5.270 21.444 0.00 0.00 WT1 +ATOM 22528 H2 TIP3W7805 22.957 4.129 20.776 0.00 0.00 WT1 +ATOM 22529 OH2 TIP3W7807 56.124 33.672 21.656 0.00 0.00 WT1 +ATOM 22530 H1 TIP3W7807 56.888 33.848 21.106 0.00 0.00 WT1 +ATOM 22531 H2 TIP3W7807 56.244 32.770 21.952 0.00 0.00 WT1 +ATOM 22532 OH2 TIP3W7808 4.960 13.020 28.519 0.00 0.00 WT1 +ATOM 22533 H1 TIP3W7808 4.473 13.838 28.629 0.00 0.00 WT1 +ATOM 22534 H2 TIP3W7808 4.660 12.464 29.238 0.00 0.00 WT1 +ATOM 22535 OH2 TIP3W7809 10.003 38.352 2.466 0.00 0.00 WT1 +ATOM 22536 H1 TIP3W7809 9.256 37.944 2.030 0.00 0.00 WT1 +ATOM 22537 H2 TIP3W7809 10.764 37.871 2.140 0.00 0.00 WT1 +ATOM 22538 OH2 TIP3W7810 35.509 3.593 14.103 0.00 0.00 WT1 +ATOM 22539 H1 TIP3W7810 35.415 4.369 14.655 0.00 0.00 WT1 +ATOM 22540 H2 TIP3W7810 36.408 3.638 13.777 0.00 0.00 WT1 +ATOM 22541 OH2 TIP3W7811 56.405 48.266 3.972 0.00 0.00 WT1 +ATOM 22542 H1 TIP3W7811 55.745 47.657 4.302 0.00 0.00 WT1 +ATOM 22543 H2 TIP3W7811 57.241 47.874 4.226 0.00 0.00 WT1 +ATOM 22544 OH2 TIP3W7812 67.642 49.938 37.167 0.00 0.00 WT1 +ATOM 22545 H1 TIP3W7812 67.211 50.665 36.717 0.00 0.00 WT1 +ATOM 22546 H2 TIP3W7812 68.144 49.496 36.481 0.00 0.00 WT1 +ATOM 22547 OH2 TIP3W7813 34.957 39.305 22.764 0.00 0.00 WT1 +ATOM 22548 H1 TIP3W7813 34.836 40.253 22.724 0.00 0.00 WT1 +ATOM 22549 H2 TIP3W7813 35.297 39.070 21.900 0.00 0.00 WT1 +ATOM 22550 OH2 TIP3W7814 6.374 50.298 59.303 0.00 0.00 WT1 +ATOM 22551 H1 TIP3W7814 7.048 50.733 59.827 0.00 0.00 WT1 +ATOM 22552 H2 TIP3W7814 6.099 49.553 59.836 0.00 0.00 WT1 +ATOM 22553 OH2 TIP3W7815 28.358 31.742 61.887 0.00 0.00 WT1 +ATOM 22554 H1 TIP3W7815 28.914 31.749 62.665 0.00 0.00 WT1 +ATOM 22555 H2 TIP3W7815 28.824 31.186 61.263 0.00 0.00 WT1 +ATOM 22556 OH2 TIP3W7816 24.379 5.104 30.150 0.00 0.00 WT1 +ATOM 22557 H1 TIP3W7816 23.798 5.724 30.593 0.00 0.00 WT1 +ATOM 22558 H2 TIP3W7816 24.570 5.515 29.307 0.00 0.00 WT1 +ATOM 22559 OH2 TIP3W7817 50.846 68.608 26.861 0.00 0.00 WT1 +ATOM 22560 H1 TIP3W7817 50.263 68.382 26.137 0.00 0.00 WT1 +ATOM 22561 H2 TIP3W7817 50.812 67.849 27.443 0.00 0.00 WT1 +ATOM 22562 OH2 TIP3W7818 44.274 42.496 26.582 0.00 0.00 WT1 +ATOM 22563 H1 TIP3W7818 45.065 43.013 26.739 0.00 0.00 WT1 +ATOM 22564 H2 TIP3W7818 44.542 41.592 26.748 0.00 0.00 WT1 +ATOM 22565 OH2 TIP3W7819 47.275 9.711 33.242 0.00 0.00 WT1 +ATOM 22566 H1 TIP3W7819 46.431 9.314 33.460 0.00 0.00 WT1 +ATOM 22567 H2 TIP3W7819 47.924 9.076 33.546 0.00 0.00 WT1 +ATOM 22568 OH2 TIP3W7820 1.791 3.533 31.953 0.00 0.00 WT1 +ATOM 22569 H1 TIP3W7820 2.195 3.012 32.647 0.00 0.00 WT1 +ATOM 22570 H2 TIP3W7820 2.521 4.004 31.550 0.00 0.00 WT1 +ATOM 22571 OH2 TIP3W7821 29.295 69.471 24.441 0.00 0.00 WT1 +ATOM 22572 H1 TIP3W7821 28.440 69.192 24.113 0.00 0.00 WT1 +ATOM 22573 H2 TIP3W7821 29.312 69.175 25.351 0.00 0.00 WT1 +ATOM 22574 OH2 TIP3W7822 50.840 14.059 37.332 0.00 0.00 WT1 +ATOM 22575 H1 TIP3W7822 50.637 13.429 36.640 0.00 0.00 WT1 +ATOM 22576 H2 TIP3W7822 50.335 13.757 38.087 0.00 0.00 WT1 +ATOM 22577 OH2 TIP3W7823 34.468 59.486 38.928 0.00 0.00 WT1 +ATOM 22578 H1 TIP3W7823 35.026 60.122 38.482 0.00 0.00 WT1 +ATOM 22579 H2 TIP3W7823 34.441 58.734 38.336 0.00 0.00 WT1 +ATOM 22580 OH2 TIP3W7824 64.169 1.788 66.548 0.00 0.00 WT1 +ATOM 22581 H1 TIP3W7824 63.350 2.260 66.396 0.00 0.00 WT1 +ATOM 22582 H2 TIP3W7824 64.376 1.957 67.467 0.00 0.00 WT1 +ATOM 22583 OH2 TIP3W7825 53.014 41.738 60.113 0.00 0.00 WT1 +ATOM 22584 H1 TIP3W7825 52.071 41.840 60.237 0.00 0.00 WT1 +ATOM 22585 H2 TIP3W7825 53.250 42.422 59.487 0.00 0.00 WT1 +ATOM 22586 OH2 TIP3W7826 15.441 9.367 22.538 0.00 0.00 WT1 +ATOM 22587 H1 TIP3W7826 16.263 9.856 22.568 0.00 0.00 WT1 +ATOM 22588 H2 TIP3W7826 15.079 9.559 21.673 0.00 0.00 WT1 +ATOM 22589 OH2 TIP3W7827 5.092 62.962 38.059 0.00 0.00 WT1 +ATOM 22590 H1 TIP3W7827 4.236 63.350 38.242 0.00 0.00 WT1 +ATOM 22591 H2 TIP3W7827 5.476 62.811 38.923 0.00 0.00 WT1 +ATOM 22592 OH2 TIP3W7828 51.622 5.901 29.211 0.00 0.00 WT1 +ATOM 22593 H1 TIP3W7828 51.708 4.968 29.407 0.00 0.00 WT1 +ATOM 22594 H2 TIP3W7828 51.706 5.955 28.259 0.00 0.00 WT1 +ATOM 22595 OH2 TIP3W7829 27.941 0.885 41.731 0.00 0.00 WT1 +ATOM 22596 H1 TIP3W7829 27.945 1.791 42.040 0.00 0.00 WT1 +ATOM 22597 H2 TIP3W7829 28.866 0.647 41.673 0.00 0.00 WT1 +ATOM 22598 OH2 TIP3W7830 31.047 38.095 59.735 0.00 0.00 WT1 +ATOM 22599 H1 TIP3W7830 31.349 38.142 60.642 0.00 0.00 WT1 +ATOM 22600 H2 TIP3W7830 31.812 38.342 59.215 0.00 0.00 WT1 +ATOM 22601 OH2 TIP3W7831 16.340 54.222 42.443 0.00 0.00 WT1 +ATOM 22602 H1 TIP3W7831 15.819 54.780 41.866 0.00 0.00 WT1 +ATOM 22603 H2 TIP3W7831 15.890 54.262 43.287 0.00 0.00 WT1 +ATOM 22604 OH2 TIP3W7832 29.555 38.750 27.526 0.00 0.00 WT1 +ATOM 22605 H1 TIP3W7832 29.729 39.669 27.325 0.00 0.00 WT1 +ATOM 22606 H2 TIP3W7832 30.266 38.271 27.101 0.00 0.00 WT1 +ATOM 22607 OH2 TIP3W7833 61.997 47.916 48.790 0.00 0.00 WT1 +ATOM 22608 H1 TIP3W7833 62.644 48.401 48.277 0.00 0.00 WT1 +ATOM 22609 H2 TIP3W7833 61.645 48.561 49.404 0.00 0.00 WT1 +ATOM 22610 OH2 TIP3W7834 63.194 13.920 2.844 0.00 0.00 WT1 +ATOM 22611 H1 TIP3W7834 63.407 13.112 2.376 0.00 0.00 WT1 +ATOM 22612 H2 TIP3W7834 63.026 13.640 3.743 0.00 0.00 WT1 +ATOM 22613 OH2 TIP3W7835 0.801 29.284 22.963 0.00 0.00 WT1 +ATOM 22614 H1 TIP3W7835 0.826 28.404 22.586 0.00 0.00 WT1 +ATOM 22615 H2 TIP3W7835 1.265 29.829 22.328 0.00 0.00 WT1 +ATOM 22616 OH2 TIP3W7836 28.028 59.832 19.605 0.00 0.00 WT1 +ATOM 22617 H1 TIP3W7836 28.431 59.022 19.917 0.00 0.00 WT1 +ATOM 22618 H2 TIP3W7836 27.100 59.737 19.821 0.00 0.00 WT1 +ATOM 22619 OH2 TIP3W7837 39.947 47.491 17.466 0.00 0.00 WT1 +ATOM 22620 H1 TIP3W7837 40.290 47.361 18.350 0.00 0.00 WT1 +ATOM 22621 H2 TIP3W7837 40.717 47.700 16.938 0.00 0.00 WT1 +ATOM 22622 OH2 TIP3W7838 57.930 51.900 55.792 0.00 0.00 WT1 +ATOM 22623 H1 TIP3W7838 58.684 51.655 56.328 0.00 0.00 WT1 +ATOM 22624 H2 TIP3W7838 57.821 52.839 55.945 0.00 0.00 WT1 +ATOM 22625 OH2 TIP3W7839 29.872 0.616 64.989 0.00 0.00 WT1 +ATOM 22626 H1 TIP3W7839 29.539 0.906 65.838 0.00 0.00 WT1 +ATOM 22627 H2 TIP3W7839 29.481 1.220 64.358 0.00 0.00 WT1 +ATOM 22628 OH2 TIP3W7840 65.896 33.903 19.869 0.00 0.00 WT1 +ATOM 22629 H1 TIP3W7840 64.992 33.928 19.554 0.00 0.00 WT1 +ATOM 22630 H2 TIP3W7840 66.047 34.774 20.236 0.00 0.00 WT1 +ATOM 22631 OH2 TIP3W7841 63.817 27.304 54.282 0.00 0.00 WT1 +ATOM 22632 H1 TIP3W7841 63.711 26.523 53.738 0.00 0.00 WT1 +ATOM 22633 H2 TIP3W7841 63.252 27.146 55.039 0.00 0.00 WT1 +ATOM 22634 OH2 TIP3W7842 54.752 4.289 61.237 0.00 0.00 WT1 +ATOM 22635 H1 TIP3W7842 55.645 4.153 60.920 0.00 0.00 WT1 +ATOM 22636 H2 TIP3W7842 54.307 3.460 61.062 0.00 0.00 WT1 +ATOM 22637 OH2 TIP3W7843 22.703 25.944 54.876 0.00 0.00 WT1 +ATOM 22638 H1 TIP3W7843 22.698 26.828 54.510 0.00 0.00 WT1 +ATOM 22639 H2 TIP3W7843 23.427 25.948 55.503 0.00 0.00 WT1 +ATOM 22640 OH2 TIP3W7844 35.643 13.889 8.233 0.00 0.00 WT1 +ATOM 22641 H1 TIP3W7844 36.373 13.431 7.816 0.00 0.00 WT1 +ATOM 22642 H2 TIP3W7844 34.934 13.845 7.591 0.00 0.00 WT1 +ATOM 22643 OH2 TIP3W7845 3.041 60.272 36.833 0.00 0.00 WT1 +ATOM 22644 H1 TIP3W7845 2.111 60.045 36.873 0.00 0.00 WT1 +ATOM 22645 H2 TIP3W7845 3.121 60.816 36.050 0.00 0.00 WT1 +ATOM 22646 OH2 TIP3W7846 13.074 47.599 41.268 0.00 0.00 WT1 +ATOM 22647 H1 TIP3W7846 13.527 47.993 42.013 0.00 0.00 WT1 +ATOM 22648 H2 TIP3W7846 13.231 48.205 40.543 0.00 0.00 WT1 +ATOM 22649 OH2 TIP3W7847 51.949 32.808 19.856 0.00 0.00 WT1 +ATOM 22650 H1 TIP3W7847 52.674 32.459 19.337 0.00 0.00 WT1 +ATOM 22651 H2 TIP3W7847 51.818 32.161 20.550 0.00 0.00 WT1 +ATOM 22652 OH2 TIP3W7849 29.364 35.334 25.788 0.00 0.00 WT1 +ATOM 22653 H1 TIP3W7849 28.843 36.047 25.420 0.00 0.00 WT1 +ATOM 22654 H2 TIP3W7849 29.008 35.204 26.667 0.00 0.00 WT1 +ATOM 22655 OH2 TIP3W7850 11.280 56.569 0.450 0.00 0.00 WT1 +ATOM 22656 H1 TIP3W7850 12.045 56.102 0.112 0.00 0.00 WT1 +ATOM 22657 H2 TIP3W7850 11.532 56.833 1.334 0.00 0.00 WT1 +ATOM 22658 OH2 TIP3W7851 40.031 10.227 33.308 0.00 0.00 WT1 +ATOM 22659 H1 TIP3W7851 40.246 9.369 33.674 0.00 0.00 WT1 +ATOM 22660 H2 TIP3W7851 40.642 10.337 32.579 0.00 0.00 WT1 +ATOM 22661 OH2 TIP3W7852 21.004 42.368 42.390 0.00 0.00 WT1 +ATOM 22662 H1 TIP3W7852 20.094 42.241 42.660 0.00 0.00 WT1 +ATOM 22663 H2 TIP3W7852 21.208 43.266 42.650 0.00 0.00 WT1 +ATOM 22664 OH2 TIP3W7853 5.654 38.328 5.221 0.00 0.00 WT1 +ATOM 22665 H1 TIP3W7853 6.442 37.808 5.065 0.00 0.00 WT1 +ATOM 22666 H2 TIP3W7853 5.896 39.216 4.956 0.00 0.00 WT1 +ATOM 22667 OH2 TIP3W7854 66.295 13.886 8.013 0.00 0.00 WT1 +ATOM 22668 H1 TIP3W7854 65.379 13.723 7.788 0.00 0.00 WT1 +ATOM 22669 H2 TIP3W7854 66.726 13.040 7.890 0.00 0.00 WT1 +ATOM 22670 OH2 TIP3W7856 15.618 8.504 69.900 0.00 0.00 WT1 +ATOM 22671 H1 TIP3W7856 15.835 9.428 70.028 0.00 0.00 WT1 +ATOM 22672 H2 TIP3W7856 15.176 8.477 69.052 0.00 0.00 WT1 +ATOM 22673 OH2 TIP3W7857 38.066 9.076 30.996 0.00 0.00 WT1 +ATOM 22674 H1 TIP3W7857 38.543 9.709 31.532 0.00 0.00 WT1 +ATOM 22675 H2 TIP3W7857 38.591 8.990 30.201 0.00 0.00 WT1 +ATOM 22676 OH2 TIP3W7858 25.879 25.677 13.967 0.00 0.00 WT1 +ATOM 22677 H1 TIP3W7858 25.964 26.080 13.104 0.00 0.00 WT1 +ATOM 22678 H2 TIP3W7858 24.966 25.393 14.010 0.00 0.00 WT1 +ATOM 22679 OH2 TIP3W7859 32.131 6.303 47.698 0.00 0.00 WT1 +ATOM 22680 H1 TIP3W7859 32.067 7.210 47.399 0.00 0.00 WT1 +ATOM 22681 H2 TIP3W7859 32.834 5.925 47.171 0.00 0.00 WT1 +ATOM 22682 OH2 TIP3W7860 18.700 18.966 3.456 0.00 0.00 WT1 +ATOM 22683 H1 TIP3W7860 18.281 19.385 2.704 0.00 0.00 WT1 +ATOM 22684 H2 TIP3W7860 18.004 18.448 3.861 0.00 0.00 WT1 +ATOM 22685 OH2 TIP3W7861 53.225 11.125 46.071 0.00 0.00 WT1 +ATOM 22686 H1 TIP3W7861 53.809 11.411 45.369 0.00 0.00 WT1 +ATOM 22687 H2 TIP3W7861 52.405 11.591 45.906 0.00 0.00 WT1 +ATOM 22688 OH2 TIP3W7862 12.007 2.558 62.134 0.00 0.00 WT1 +ATOM 22689 H1 TIP3W7862 11.978 3.509 62.239 0.00 0.00 WT1 +ATOM 22690 H2 TIP3W7862 12.926 2.365 61.948 0.00 0.00 WT1 +ATOM 22691 OH2 TIP3W7863 43.952 13.028 8.125 0.00 0.00 WT1 +ATOM 22692 H1 TIP3W7863 44.203 13.931 8.320 0.00 0.00 WT1 +ATOM 22693 H2 TIP3W7863 44.362 12.510 8.818 0.00 0.00 WT1 +ATOM 22694 OH2 TIP3W7864 10.633 5.868 29.611 0.00 0.00 WT1 +ATOM 22695 H1 TIP3W7864 10.804 5.754 28.676 0.00 0.00 WT1 +ATOM 22696 H2 TIP3W7864 9.709 5.643 29.715 0.00 0.00 WT1 +ATOM 22697 OH2 TIP3W7865 54.339 47.989 34.437 0.00 0.00 WT1 +ATOM 22698 H1 TIP3W7865 55.043 48.538 34.782 0.00 0.00 WT1 +ATOM 22699 H2 TIP3W7865 53.579 48.570 34.399 0.00 0.00 WT1 +ATOM 22700 OH2 TIP3W7866 23.851 7.937 46.416 0.00 0.00 WT1 +ATOM 22701 H1 TIP3W7866 23.944 7.028 46.132 0.00 0.00 WT1 +ATOM 22702 H2 TIP3W7866 22.938 8.010 46.694 0.00 0.00 WT1 +ATOM 22703 OH2 TIP3W7867 30.582 29.107 24.143 0.00 0.00 WT1 +ATOM 22704 H1 TIP3W7867 29.730 29.541 24.170 0.00 0.00 WT1 +ATOM 22705 H2 TIP3W7867 30.626 28.613 24.962 0.00 0.00 WT1 +ATOM 22706 OH2 TIP3W7868 36.097 15.759 56.091 0.00 0.00 WT1 +ATOM 22707 H1 TIP3W7868 36.945 16.081 55.788 0.00 0.00 WT1 +ATOM 22708 H2 TIP3W7868 35.464 16.387 55.745 0.00 0.00 WT1 +ATOM 22709 OH2 TIP3W7869 53.428 47.303 47.554 0.00 0.00 WT1 +ATOM 22710 H1 TIP3W7869 52.831 48.011 47.315 0.00 0.00 WT1 +ATOM 22711 H2 TIP3W7869 54.217 47.470 47.039 0.00 0.00 WT1 +ATOM 22712 OH2 TIP3W7870 14.553 27.299 62.671 0.00 0.00 WT1 +ATOM 22713 H1 TIP3W7870 14.397 26.668 63.373 0.00 0.00 WT1 +ATOM 22714 H2 TIP3W7870 13.804 27.194 62.083 0.00 0.00 WT1 +ATOM 22715 OH2 TIP3W7871 10.890 23.445 37.166 0.00 0.00 WT1 +ATOM 22716 H1 TIP3W7871 10.941 24.374 36.939 0.00 0.00 WT1 +ATOM 22717 H2 TIP3W7871 10.896 22.991 36.323 0.00 0.00 WT1 +ATOM 22718 OH2 TIP3W7872 28.388 40.158 24.515 0.00 0.00 WT1 +ATOM 22719 H1 TIP3W7872 27.503 40.406 24.248 0.00 0.00 WT1 +ATOM 22720 H2 TIP3W7872 28.784 39.795 23.723 0.00 0.00 WT1 +ATOM 22721 OH2 TIP3W7874 1.501 59.038 60.287 0.00 0.00 WT1 +ATOM 22722 H1 TIP3W7874 2.006 58.542 59.643 0.00 0.00 WT1 +ATOM 22723 H2 TIP3W7874 1.771 58.678 61.132 0.00 0.00 WT1 +ATOM 22724 OH2 TIP3W7875 29.919 36.109 4.627 0.00 0.00 WT1 +ATOM 22725 H1 TIP3W7875 29.528 36.562 5.374 0.00 0.00 WT1 +ATOM 22726 H2 TIP3W7875 29.487 36.489 3.863 0.00 0.00 WT1 +ATOM 22727 OH2 TIP3W7877 68.087 1.286 56.877 0.00 0.00 WT1 +ATOM 22728 H1 TIP3W7877 68.095 0.910 57.758 0.00 0.00 WT1 +ATOM 22729 H2 TIP3W7877 68.927 1.738 56.801 0.00 0.00 WT1 +ATOM 22730 OH2 TIP3W7878 50.480 49.418 10.404 0.00 0.00 WT1 +ATOM 22731 H1 TIP3W7878 50.013 49.180 9.603 0.00 0.00 WT1 +ATOM 22732 H2 TIP3W7878 50.397 48.648 10.968 0.00 0.00 WT1 +ATOM 22733 OH2 TIP3W7879 10.890 36.877 47.848 0.00 0.00 WT1 +ATOM 22734 H1 TIP3W7879 11.445 36.101 47.766 0.00 0.00 WT1 +ATOM 22735 H2 TIP3W7879 10.761 37.177 46.949 0.00 0.00 WT1 +ATOM 22736 OH2 TIP3W7880 42.082 14.780 4.831 0.00 0.00 WT1 +ATOM 22737 H1 TIP3W7880 42.430 13.993 5.251 0.00 0.00 WT1 +ATOM 22738 H2 TIP3W7880 42.476 14.781 3.959 0.00 0.00 WT1 +ATOM 22739 OH2 TIP3W7881 45.481 28.843 9.672 0.00 0.00 WT1 +ATOM 22740 H1 TIP3W7881 45.047 28.409 10.407 0.00 0.00 WT1 +ATOM 22741 H2 TIP3W7881 46.328 28.402 9.599 0.00 0.00 WT1 +ATOM 22742 OH2 TIP3W7882 66.857 23.345 44.200 0.00 0.00 WT1 +ATOM 22743 H1 TIP3W7882 66.752 24.240 44.522 0.00 0.00 WT1 +ATOM 22744 H2 TIP3W7882 66.343 22.810 44.805 0.00 0.00 WT1 +ATOM 22745 OH2 TIP3W7883 55.252 60.012 7.348 0.00 0.00 WT1 +ATOM 22746 H1 TIP3W7883 54.784 60.699 7.824 0.00 0.00 WT1 +ATOM 22747 H2 TIP3W7883 55.987 59.785 7.917 0.00 0.00 WT1 +ATOM 22748 OH2 TIP3W7884 59.972 50.786 59.845 0.00 0.00 WT1 +ATOM 22749 H1 TIP3W7884 59.346 50.132 59.535 0.00 0.00 WT1 +ATOM 22750 H2 TIP3W7884 59.481 51.305 60.481 0.00 0.00 WT1 +ATOM 22751 OH2 TIP3W7885 25.822 44.078 65.295 0.00 0.00 WT1 +ATOM 22752 H1 TIP3W7885 25.156 43.401 65.411 0.00 0.00 WT1 +ATOM 22753 H2 TIP3W7885 25.481 44.632 64.592 0.00 0.00 WT1 +ATOM 22754 OH2 TIP3W7886 8.875 44.633 69.352 0.00 0.00 WT1 +ATOM 22755 H1 TIP3W7886 8.042 44.926 69.722 0.00 0.00 WT1 +ATOM 22756 H2 TIP3W7886 9.423 45.417 69.344 0.00 0.00 WT1 +ATOM 22757 OH2 TIP3W7887 44.790 24.816 53.742 0.00 0.00 WT1 +ATOM 22758 H1 TIP3W7887 44.939 25.627 54.228 0.00 0.00 WT1 +ATOM 22759 H2 TIP3W7887 45.620 24.650 53.294 0.00 0.00 WT1 +ATOM 22760 OH2 TIP3W7888 45.903 47.097 60.754 0.00 0.00 WT1 +ATOM 22761 H1 TIP3W7888 46.284 47.975 60.737 0.00 0.00 WT1 +ATOM 22762 H2 TIP3W7888 45.571 46.996 61.646 0.00 0.00 WT1 +ATOM 22763 OH2 TIP3W7889 29.555 12.252 32.695 0.00 0.00 WT1 +ATOM 22764 H1 TIP3W7889 29.215 12.656 31.896 0.00 0.00 WT1 +ATOM 22765 H2 TIP3W7889 28.791 12.166 33.265 0.00 0.00 WT1 +ATOM 22766 OH2 TIP3W7890 2.126 32.422 13.469 0.00 0.00 WT1 +ATOM 22767 H1 TIP3W7890 1.320 32.844 13.768 0.00 0.00 WT1 +ATOM 22768 H2 TIP3W7890 2.152 31.592 13.945 0.00 0.00 WT1 +ATOM 22769 OH2 TIP3W7891 8.542 15.671 24.041 0.00 0.00 WT1 +ATOM 22770 H1 TIP3W7891 9.270 15.629 24.660 0.00 0.00 WT1 +ATOM 22771 H2 TIP3W7891 8.942 15.500 23.188 0.00 0.00 WT1 +ATOM 22772 OH2 TIP3W7892 17.212 32.156 28.781 0.00 0.00 WT1 +ATOM 22773 H1 TIP3W7892 16.807 31.357 28.444 0.00 0.00 WT1 +ATOM 22774 H2 TIP3W7892 17.465 32.645 27.998 0.00 0.00 WT1 +ATOM 22775 OH2 TIP3W7893 12.314 32.803 3.853 0.00 0.00 WT1 +ATOM 22776 H1 TIP3W7893 13.039 32.935 4.464 0.00 0.00 WT1 +ATOM 22777 H2 TIP3W7893 11.546 32.689 4.413 0.00 0.00 WT1 +ATOM 22778 OH2 TIP3W7895 38.645 11.457 66.311 0.00 0.00 WT1 +ATOM 22779 H1 TIP3W7895 39.533 11.249 66.023 0.00 0.00 WT1 +ATOM 22780 H2 TIP3W7895 38.601 12.412 66.285 0.00 0.00 WT1 +ATOM 22781 OH2 TIP3W7896 26.985 67.025 34.364 0.00 0.00 WT1 +ATOM 22782 H1 TIP3W7896 26.898 67.939 34.638 0.00 0.00 WT1 +ATOM 22783 H2 TIP3W7896 26.402 66.543 34.951 0.00 0.00 WT1 +ATOM 22784 OH2 TIP3W7897 12.226 70.038 13.474 0.00 0.00 WT1 +ATOM 22785 H1 TIP3W7897 12.953 70.661 13.436 0.00 0.00 WT1 +ATOM 22786 H2 TIP3W7897 11.582 70.383 12.856 0.00 0.00 WT1 +ATOM 22787 OH2 TIP3W7898 54.998 24.495 56.625 0.00 0.00 WT1 +ATOM 22788 H1 TIP3W7898 54.706 23.999 57.390 0.00 0.00 WT1 +ATOM 22789 H2 TIP3W7898 55.483 25.235 56.991 0.00 0.00 WT1 +ATOM 22790 OH2 TIP3W7899 30.458 6.190 57.896 0.00 0.00 WT1 +ATOM 22791 H1 TIP3W7899 31.278 6.246 57.405 0.00 0.00 WT1 +ATOM 22792 H2 TIP3W7899 30.243 7.099 58.107 0.00 0.00 WT1 +ATOM 22793 OH2 TIP3W7900 42.937 64.958 46.299 0.00 0.00 WT1 +ATOM 22794 H1 TIP3W7900 43.351 64.876 45.440 0.00 0.00 WT1 +ATOM 22795 H2 TIP3W7900 43.033 65.883 46.525 0.00 0.00 WT1 +ATOM 22796 OH2 TIP3W7901 6.562 3.148 32.010 0.00 0.00 WT1 +ATOM 22797 H1 TIP3W7901 6.652 2.494 31.316 0.00 0.00 WT1 +ATOM 22798 H2 TIP3W7901 7.444 3.503 32.121 0.00 0.00 WT1 +ATOM 22799 OH2 TIP3W7902 10.718 49.562 10.411 0.00 0.00 WT1 +ATOM 22800 H1 TIP3W7902 10.827 48.654 10.129 0.00 0.00 WT1 +ATOM 22801 H2 TIP3W7902 10.331 50.004 9.655 0.00 0.00 WT1 +ATOM 22802 OH2 TIP3W7903 52.493 56.485 67.712 0.00 0.00 WT1 +ATOM 22803 H1 TIP3W7903 53.140 57.014 68.179 0.00 0.00 WT1 +ATOM 22804 H2 TIP3W7903 52.384 55.704 68.254 0.00 0.00 WT1 +ATOM 22805 OH2 TIP3W7904 50.703 12.214 26.198 0.00 0.00 WT1 +ATOM 22806 H1 TIP3W7904 50.678 12.879 25.509 0.00 0.00 WT1 +ATOM 22807 H2 TIP3W7904 49.897 11.712 26.077 0.00 0.00 WT1 +ATOM 22808 OH2 TIP3W7905 27.112 17.931 1.594 0.00 0.00 WT1 +ATOM 22809 H1 TIP3W7905 26.663 17.622 0.807 0.00 0.00 WT1 +ATOM 22810 H2 TIP3W7905 26.408 18.231 2.169 0.00 0.00 WT1 +ATOM 22811 OH2 TIP3W7906 8.019 52.119 60.832 0.00 0.00 WT1 +ATOM 22812 H1 TIP3W7906 7.891 53.039 60.599 0.00 0.00 WT1 +ATOM 22813 H2 TIP3W7906 8.709 52.134 61.495 0.00 0.00 WT1 +ATOM 22814 OH2 TIP3W7907 48.942 15.054 12.709 0.00 0.00 WT1 +ATOM 22815 H1 TIP3W7907 49.517 15.692 12.286 0.00 0.00 WT1 +ATOM 22816 H2 TIP3W7907 49.179 15.094 13.635 0.00 0.00 WT1 +ATOM 22817 OH2 TIP3W7908 58.494 17.678 17.013 0.00 0.00 WT1 +ATOM 22818 H1 TIP3W7908 58.258 17.870 16.106 0.00 0.00 WT1 +ATOM 22819 H2 TIP3W7908 59.154 16.988 16.948 0.00 0.00 WT1 +ATOM 22820 OH2 TIP3W7909 39.537 40.992 26.721 0.00 0.00 WT1 +ATOM 22821 H1 TIP3W7909 39.960 40.156 26.528 0.00 0.00 WT1 +ATOM 22822 H2 TIP3W7909 38.624 40.765 26.898 0.00 0.00 WT1 +ATOM 22823 OH2 TIP3W7910 36.305 35.614 24.397 0.00 0.00 WT1 +ATOM 22824 H1 TIP3W7910 36.527 36.165 23.646 0.00 0.00 WT1 +ATOM 22825 H2 TIP3W7910 36.873 34.849 24.311 0.00 0.00 WT1 +ATOM 22826 OH2 TIP3W7911 66.529 7.877 3.689 0.00 0.00 WT1 +ATOM 22827 H1 TIP3W7911 66.647 8.696 3.208 0.00 0.00 WT1 +ATOM 22828 H2 TIP3W7911 65.744 7.484 3.306 0.00 0.00 WT1 +ATOM 22829 OH2 TIP3W7912 11.655 67.134 12.945 0.00 0.00 WT1 +ATOM 22830 H1 TIP3W7912 12.366 66.903 12.348 0.00 0.00 WT1 +ATOM 22831 H2 TIP3W7912 11.961 67.926 13.387 0.00 0.00 WT1 +ATOM 22832 OH2 TIP3W7913 37.611 2.548 53.993 0.00 0.00 WT1 +ATOM 22833 H1 TIP3W7913 37.765 2.666 54.930 0.00 0.00 WT1 +ATOM 22834 H2 TIP3W7913 37.052 1.773 53.937 0.00 0.00 WT1 +ATOM 22835 OH2 TIP3W7914 52.974 6.335 16.223 0.00 0.00 WT1 +ATOM 22836 H1 TIP3W7914 53.556 7.092 16.159 0.00 0.00 WT1 +ATOM 22837 H2 TIP3W7914 53.563 5.584 16.299 0.00 0.00 WT1 +ATOM 22838 OH2 TIP3W7915 23.693 40.036 22.899 0.00 0.00 WT1 +ATOM 22839 H1 TIP3W7915 23.946 39.131 23.082 0.00 0.00 WT1 +ATOM 22840 H2 TIP3W7915 24.315 40.566 23.397 0.00 0.00 WT1 +ATOM 22841 OH2 TIP3W7916 31.570 46.026 50.454 0.00 0.00 WT1 +ATOM 22842 H1 TIP3W7916 32.026 45.185 50.488 0.00 0.00 WT1 +ATOM 22843 H2 TIP3W7916 32.132 46.623 50.948 0.00 0.00 WT1 +ATOM 22844 OH2 TIP3W7917 20.654 10.455 46.350 0.00 0.00 WT1 +ATOM 22845 H1 TIP3W7917 20.848 10.466 47.288 0.00 0.00 WT1 +ATOM 22846 H2 TIP3W7917 21.264 11.087 45.971 0.00 0.00 WT1 +ATOM 22847 OH2 TIP3W7918 57.513 22.802 55.585 0.00 0.00 WT1 +ATOM 22848 H1 TIP3W7918 58.192 23.403 55.277 0.00 0.00 WT1 +ATOM 22849 H2 TIP3W7918 56.728 23.345 55.660 0.00 0.00 WT1 +ATOM 22850 OH2 TIP3W7919 53.440 12.754 67.088 0.00 0.00 WT1 +ATOM 22851 H1 TIP3W7919 53.368 12.237 66.285 0.00 0.00 WT1 +ATOM 22852 H2 TIP3W7919 52.789 13.448 66.986 0.00 0.00 WT1 +ATOM 22853 OH2 TIP3W7920 67.520 20.894 15.083 0.00 0.00 WT1 +ATOM 22854 H1 TIP3W7920 68.000 21.705 15.249 0.00 0.00 WT1 +ATOM 22855 H2 TIP3W7920 67.106 21.030 14.231 0.00 0.00 WT1 +ATOM 22856 OH2 TIP3W7921 31.162 9.458 19.912 0.00 0.00 WT1 +ATOM 22857 H1 TIP3W7921 31.333 8.856 20.636 0.00 0.00 WT1 +ATOM 22858 H2 TIP3W7921 30.208 9.523 19.874 0.00 0.00 WT1 +ATOM 22859 OH2 TIP3W7922 39.038 2.736 25.884 0.00 0.00 WT1 +ATOM 22860 H1 TIP3W7922 38.242 2.204 25.896 0.00 0.00 WT1 +ATOM 22861 H2 TIP3W7922 38.724 3.639 25.920 0.00 0.00 WT1 +ATOM 22862 OH2 TIP3W7923 28.271 15.727 65.232 0.00 0.00 WT1 +ATOM 22863 H1 TIP3W7923 28.817 15.515 64.474 0.00 0.00 WT1 +ATOM 22864 H2 TIP3W7923 28.787 15.442 65.986 0.00 0.00 WT1 +ATOM 22865 OH2 TIP3W7924 61.314 66.258 0.744 0.00 0.00 WT1 +ATOM 22866 H1 TIP3W7924 61.520 66.326 1.676 0.00 0.00 WT1 +ATOM 22867 H2 TIP3W7924 62.098 65.872 0.352 0.00 0.00 WT1 +ATOM 22868 OH2 TIP3W7925 29.366 6.108 53.063 0.00 0.00 WT1 +ATOM 22869 H1 TIP3W7925 28.558 6.033 53.571 0.00 0.00 WT1 +ATOM 22870 H2 TIP3W7925 29.211 5.570 52.286 0.00 0.00 WT1 +ATOM 22871 OH2 TIP3W7926 33.091 50.039 13.171 0.00 0.00 WT1 +ATOM 22872 H1 TIP3W7926 32.720 49.383 13.760 0.00 0.00 WT1 +ATOM 22873 H2 TIP3W7926 32.419 50.170 12.502 0.00 0.00 WT1 +ATOM 22874 OH2 TIP3W7927 4.642 26.950 27.952 0.00 0.00 WT1 +ATOM 22875 H1 TIP3W7927 4.501 26.172 28.490 0.00 0.00 WT1 +ATOM 22876 H2 TIP3W7927 5.420 27.364 28.326 0.00 0.00 WT1 +ATOM 22877 OH2 TIP3W7928 46.066 17.500 43.956 0.00 0.00 WT1 +ATOM 22878 H1 TIP3W7928 45.992 16.659 44.407 0.00 0.00 WT1 +ATOM 22879 H2 TIP3W7928 46.298 17.271 43.056 0.00 0.00 WT1 +ATOM 22880 OH2 TIP3W7929 13.172 18.882 43.937 0.00 0.00 WT1 +ATOM 22881 H1 TIP3W7929 13.313 19.320 44.776 0.00 0.00 WT1 +ATOM 22882 H2 TIP3W7929 12.861 19.574 43.354 0.00 0.00 WT1 +ATOM 22883 OH2 TIP3W7930 48.157 69.949 48.789 0.00 0.00 WT1 +ATOM 22884 H1 TIP3W7930 48.700 70.737 48.801 0.00 0.00 WT1 +ATOM 22885 H2 TIP3W7930 48.398 69.479 49.588 0.00 0.00 WT1 +ATOM 22886 OH2 TIP3W7931 4.301 37.555 13.038 0.00 0.00 WT1 +ATOM 22887 H1 TIP3W7931 4.089 37.385 12.120 0.00 0.00 WT1 +ATOM 22888 H2 TIP3W7931 4.572 36.704 13.383 0.00 0.00 WT1 +ATOM 22889 OH2 TIP3W7932 62.382 41.293 31.382 0.00 0.00 WT1 +ATOM 22890 H1 TIP3W7932 61.491 41.413 31.712 0.00 0.00 WT1 +ATOM 22891 H2 TIP3W7932 62.938 41.726 32.030 0.00 0.00 WT1 +ATOM 22892 OH2 TIP3W7933 15.895 27.439 3.556 0.00 0.00 WT1 +ATOM 22893 H1 TIP3W7933 16.354 27.142 4.342 0.00 0.00 WT1 +ATOM 22894 H2 TIP3W7933 15.839 28.390 3.656 0.00 0.00 WT1 +ATOM 22895 OH2 TIP3W7934 62.646 35.273 60.122 0.00 0.00 WT1 +ATOM 22896 H1 TIP3W7934 61.765 35.020 60.396 0.00 0.00 WT1 +ATOM 22897 H2 TIP3W7934 62.831 34.718 59.365 0.00 0.00 WT1 +ATOM 22898 OH2 TIP3W7935 61.752 7.543 1.838 0.00 0.00 WT1 +ATOM 22899 H1 TIP3W7935 61.859 8.480 1.677 0.00 0.00 WT1 +ATOM 22900 H2 TIP3W7935 61.173 7.495 2.599 0.00 0.00 WT1 +ATOM 22901 OH2 TIP3W7936 63.646 39.658 64.396 0.00 0.00 WT1 +ATOM 22902 H1 TIP3W7936 63.025 40.319 64.705 0.00 0.00 WT1 +ATOM 22903 H2 TIP3W7936 64.120 40.089 63.685 0.00 0.00 WT1 +ATOM 22904 OH2 TIP3W7937 14.493 7.570 13.224 0.00 0.00 WT1 +ATOM 22905 H1 TIP3W7937 14.204 6.775 12.775 0.00 0.00 WT1 +ATOM 22906 H2 TIP3W7937 13.796 7.757 13.853 0.00 0.00 WT1 +ATOM 22907 OH2 TIP3W7938 12.704 57.689 48.628 0.00 0.00 WT1 +ATOM 22908 H1 TIP3W7938 11.888 57.860 48.159 0.00 0.00 WT1 +ATOM 22909 H2 TIP3W7938 13.198 58.506 48.554 0.00 0.00 WT1 +ATOM 22910 OH2 TIP3W7939 4.275 21.114 22.198 0.00 0.00 WT1 +ATOM 22911 H1 TIP3W7939 3.897 21.989 22.283 0.00 0.00 WT1 +ATOM 22912 H2 TIP3W7939 4.897 21.191 21.475 0.00 0.00 WT1 +ATOM 22913 OH2 TIP3W7940 49.103 67.854 22.271 0.00 0.00 WT1 +ATOM 22914 H1 TIP3W7940 49.155 67.303 23.052 0.00 0.00 WT1 +ATOM 22915 H2 TIP3W7940 50.015 67.999 22.019 0.00 0.00 WT1 +ATOM 22916 OH2 TIP3W7941 18.258 56.254 55.361 0.00 0.00 WT1 +ATOM 22917 H1 TIP3W7941 19.136 56.612 55.231 0.00 0.00 WT1 +ATOM 22918 H2 TIP3W7941 18.325 55.742 56.168 0.00 0.00 WT1 +ATOM 22919 OH2 TIP3W7942 50.659 37.542 20.479 0.00 0.00 WT1 +ATOM 22920 H1 TIP3W7942 49.979 38.101 20.855 0.00 0.00 WT1 +ATOM 22921 H2 TIP3W7942 51.198 37.285 21.227 0.00 0.00 WT1 +ATOM 22922 OH2 TIP3W7943 22.669 26.744 10.120 0.00 0.00 WT1 +ATOM 22923 H1 TIP3W7943 23.442 26.665 9.561 0.00 0.00 WT1 +ATOM 22924 H2 TIP3W7943 22.353 27.635 9.969 0.00 0.00 WT1 +ATOM 22925 OH2 TIP3W7944 54.844 47.196 13.876 0.00 0.00 WT1 +ATOM 22926 H1 TIP3W7944 54.664 47.749 14.636 0.00 0.00 WT1 +ATOM 22927 H2 TIP3W7944 55.732 47.434 13.610 0.00 0.00 WT1 +ATOM 22928 OH2 TIP3W7945 56.326 2.865 5.337 0.00 0.00 WT1 +ATOM 22929 H1 TIP3W7945 57.178 3.302 5.317 0.00 0.00 WT1 +ATOM 22930 H2 TIP3W7945 55.693 3.577 5.431 0.00 0.00 WT1 +ATOM 22931 OH2 TIP3W7946 8.256 66.428 60.100 0.00 0.00 WT1 +ATOM 22932 H1 TIP3W7946 9.044 66.954 60.240 0.00 0.00 WT1 +ATOM 22933 H2 TIP3W7946 7.846 66.812 59.326 0.00 0.00 WT1 +ATOM 22934 OH2 TIP3W7947 38.296 55.611 59.307 0.00 0.00 WT1 +ATOM 22935 H1 TIP3W7947 39.080 55.838 59.806 0.00 0.00 WT1 +ATOM 22936 H2 TIP3W7947 37.574 55.988 59.810 0.00 0.00 WT1 +ATOM 22937 OH2 TIP3W7948 6.802 24.719 61.335 0.00 0.00 WT1 +ATOM 22938 H1 TIP3W7948 6.716 25.671 61.375 0.00 0.00 WT1 +ATOM 22939 H2 TIP3W7948 6.384 24.406 62.137 0.00 0.00 WT1 +ATOM 22940 OH2 TIP3W7949 36.221 50.838 45.788 0.00 0.00 WT1 +ATOM 22941 H1 TIP3W7949 35.393 51.006 46.239 0.00 0.00 WT1 +ATOM 22942 H2 TIP3W7949 36.113 51.243 44.928 0.00 0.00 WT1 +ATOM 22943 OH2 TIP3W7950 30.960 50.539 52.251 0.00 0.00 WT1 +ATOM 22944 H1 TIP3W7950 31.803 50.184 51.969 0.00 0.00 WT1 +ATOM 22945 H2 TIP3W7950 30.607 50.966 51.470 0.00 0.00 WT1 +ATOM 22946 OH2 TIP3W7951 32.751 52.318 21.802 0.00 0.00 WT1 +ATOM 22947 H1 TIP3W7951 32.081 52.811 22.275 0.00 0.00 WT1 +ATOM 22948 H2 TIP3W7951 32.312 52.018 21.007 0.00 0.00 WT1 +ATOM 22949 OH2 TIP3W7952 51.529 50.718 5.927 0.00 0.00 WT1 +ATOM 22950 H1 TIP3W7952 50.648 50.950 6.222 0.00 0.00 WT1 +ATOM 22951 H2 TIP3W7952 51.437 50.574 4.986 0.00 0.00 WT1 +ATOM 22952 OH2 TIP3W7953 58.768 24.791 6.354 0.00 0.00 WT1 +ATOM 22953 H1 TIP3W7953 59.214 25.476 5.856 0.00 0.00 WT1 +ATOM 22954 H2 TIP3W7953 59.458 24.161 6.566 0.00 0.00 WT1 +ATOM 22955 OH2 TIP3W7954 36.511 1.949 25.128 0.00 0.00 WT1 +ATOM 22956 H1 TIP3W7954 36.537 1.264 24.460 0.00 0.00 WT1 +ATOM 22957 H2 TIP3W7954 35.810 2.536 24.841 0.00 0.00 WT1 +ATOM 22958 OH2 TIP3W7955 24.916 34.035 20.829 0.00 0.00 WT1 +ATOM 22959 H1 TIP3W7955 23.985 33.947 21.031 0.00 0.00 WT1 +ATOM 22960 H2 TIP3W7955 24.988 33.782 19.909 0.00 0.00 WT1 +ATOM 22961 OH2 TIP3W7957 50.988 29.643 65.176 0.00 0.00 WT1 +ATOM 22962 H1 TIP3W7957 50.247 29.660 65.782 0.00 0.00 WT1 +ATOM 22963 H2 TIP3W7957 51.249 28.723 65.141 0.00 0.00 WT1 +ATOM 22964 OH2 TIP3W7958 3.386 26.312 9.422 0.00 0.00 WT1 +ATOM 22965 H1 TIP3W7958 3.143 26.434 8.504 0.00 0.00 WT1 +ATOM 22966 H2 TIP3W7958 3.969 27.046 9.615 0.00 0.00 WT1 +ATOM 22967 OH2 TIP3W7959 60.520 41.567 2.188 0.00 0.00 WT1 +ATOM 22968 H1 TIP3W7959 60.075 41.881 1.401 0.00 0.00 WT1 +ATOM 22969 H2 TIP3W7959 60.954 42.343 2.545 0.00 0.00 WT1 +ATOM 22970 OH2 TIP3W7960 3.901 45.036 5.040 0.00 0.00 WT1 +ATOM 22971 H1 TIP3W7960 3.951 45.797 5.619 0.00 0.00 WT1 +ATOM 22972 H2 TIP3W7960 3.332 45.317 4.324 0.00 0.00 WT1 +ATOM 22973 OH2 TIP3W7962 51.039 8.865 26.969 0.00 0.00 WT1 +ATOM 22974 H1 TIP3W7962 50.149 9.087 27.243 0.00 0.00 WT1 +ATOM 22975 H2 TIP3W7962 51.058 7.908 26.965 0.00 0.00 WT1 +ATOM 22976 OH2 TIP3W7963 19.246 58.985 20.224 0.00 0.00 WT1 +ATOM 22977 H1 TIP3W7963 19.846 59.664 19.916 0.00 0.00 WT1 +ATOM 22978 H2 TIP3W7963 18.477 59.070 19.662 0.00 0.00 WT1 +ATOM 22979 OH2 TIP3W7964 30.125 8.070 23.467 0.00 0.00 WT1 +ATOM 22980 H1 TIP3W7964 29.686 7.222 23.532 0.00 0.00 WT1 +ATOM 22981 H2 TIP3W7964 29.486 8.639 23.036 0.00 0.00 WT1 +ATOM 22982 OH2 TIP3W7965 47.090 50.838 16.431 0.00 0.00 WT1 +ATOM 22983 H1 TIP3W7965 47.493 50.489 15.636 0.00 0.00 WT1 +ATOM 22984 H2 TIP3W7965 47.771 50.761 17.099 0.00 0.00 WT1 +ATOM 22985 OH2 TIP3W7966 42.989 69.309 47.631 0.00 0.00 WT1 +ATOM 22986 H1 TIP3W7966 42.564 70.122 47.905 0.00 0.00 WT1 +ATOM 22987 H2 TIP3W7966 43.923 69.470 47.764 0.00 0.00 WT1 +ATOM 22988 OH2 TIP3W7967 69.543 47.359 40.803 0.00 0.00 WT1 +ATOM 22989 H1 TIP3W7967 70.492 47.470 40.874 0.00 0.00 WT1 +ATOM 22990 H2 TIP3W7967 69.348 47.541 39.884 0.00 0.00 WT1 +ATOM 22991 OH2 TIP3W7968 60.752 29.182 45.724 0.00 0.00 WT1 +ATOM 22992 H1 TIP3W7968 61.349 28.625 45.224 0.00 0.00 WT1 +ATOM 22993 H2 TIP3W7968 61.326 29.782 46.201 0.00 0.00 WT1 +ATOM 22994 OH2 TIP3W7969 2.479 5.914 29.568 0.00 0.00 WT1 +ATOM 22995 H1 TIP3W7969 1.838 6.468 30.013 0.00 0.00 WT1 +ATOM 22996 H2 TIP3W7969 3.178 6.515 29.311 0.00 0.00 WT1 +ATOM 22997 OH2 TIP3W7970 52.623 68.464 29.654 0.00 0.00 WT1 +ATOM 22998 H1 TIP3W7970 51.881 68.159 30.177 0.00 0.00 WT1 +ATOM 22999 H2 TIP3W7970 52.857 69.308 30.039 0.00 0.00 WT1 +ATOM 23000 OH2 TIP3W7971 40.193 3.758 14.705 0.00 0.00 WT1 +ATOM 23001 H1 TIP3W7971 41.084 3.569 14.998 0.00 0.00 WT1 +ATOM 23002 H2 TIP3W7971 40.093 4.701 14.835 0.00 0.00 WT1 +ATOM 23003 OH2 TIP3W7972 61.977 23.968 32.868 0.00 0.00 WT1 +ATOM 23004 H1 TIP3W7972 61.358 23.879 33.594 0.00 0.00 WT1 +ATOM 23005 H2 TIP3W7972 62.531 23.190 32.929 0.00 0.00 WT1 +ATOM 23006 OH2 TIP3W7973 46.066 25.670 19.251 0.00 0.00 WT1 +ATOM 23007 H1 TIP3W7973 45.750 26.054 20.070 0.00 0.00 WT1 +ATOM 23008 H2 TIP3W7973 46.218 26.421 18.678 0.00 0.00 WT1 +ATOM 23009 OH2 TIP3W7974 64.556 10.902 55.038 0.00 0.00 WT1 +ATOM 23010 H1 TIP3W7974 65.258 10.765 55.675 0.00 0.00 WT1 +ATOM 23011 H2 TIP3W7974 64.575 10.118 54.489 0.00 0.00 WT1 +ATOM 23012 OH2 TIP3W7975 70.511 12.839 7.533 0.00 0.00 WT1 +ATOM 23013 H1 TIP3W7975 71.384 12.475 7.679 0.00 0.00 WT1 +ATOM 23014 H2 TIP3W7975 70.446 13.562 8.157 0.00 0.00 WT1 +ATOM 23015 OH2 TIP3W7976 59.453 51.430 4.347 0.00 0.00 WT1 +ATOM 23016 H1 TIP3W7976 60.119 50.785 4.110 0.00 0.00 WT1 +ATOM 23017 H2 TIP3W7976 59.832 52.271 4.090 0.00 0.00 WT1 +ATOM 23018 OH2 TIP3W7977 26.692 41.024 10.344 0.00 0.00 WT1 +ATOM 23019 H1 TIP3W7977 26.112 41.537 9.781 0.00 0.00 WT1 +ATOM 23020 H2 TIP3W7977 27.465 41.577 10.459 0.00 0.00 WT1 +ATOM 23021 OH2 TIP3W7978 5.389 25.671 19.483 0.00 0.00 WT1 +ATOM 23022 H1 TIP3W7978 4.443 25.563 19.578 0.00 0.00 WT1 +ATOM 23023 H2 TIP3W7978 5.499 26.085 18.627 0.00 0.00 WT1 +ATOM 23024 OH2 TIP3W7979 30.645 12.041 27.716 0.00 0.00 WT1 +ATOM 23025 H1 TIP3W7979 31.013 11.622 28.494 0.00 0.00 WT1 +ATOM 23026 H2 TIP3W7979 29.764 11.674 27.640 0.00 0.00 WT1 +ATOM 23027 OH2 TIP3W7980 46.115 1.801 4.227 0.00 0.00 WT1 +ATOM 23028 H1 TIP3W7980 45.983 2.711 3.961 0.00 0.00 WT1 +ATOM 23029 H2 TIP3W7980 45.980 1.295 3.426 0.00 0.00 WT1 +ATOM 23030 OH2 TIP3W7981 48.613 51.111 11.249 0.00 0.00 WT1 +ATOM 23031 H1 TIP3W7981 48.245 50.691 12.027 0.00 0.00 WT1 +ATOM 23032 H2 TIP3W7981 49.240 50.475 10.906 0.00 0.00 WT1 +ATOM 23033 OH2 TIP3W7982 16.093 2.227 38.714 0.00 0.00 WT1 +ATOM 23034 H1 TIP3W7982 16.895 2.749 38.741 0.00 0.00 WT1 +ATOM 23035 H2 TIP3W7982 15.400 2.861 38.532 0.00 0.00 WT1 +ATOM 23036 OH2 TIP3W7983 70.084 26.937 52.794 0.00 0.00 WT1 +ATOM 23037 H1 TIP3W7983 70.598 27.202 52.031 0.00 0.00 WT1 +ATOM 23038 H2 TIP3W7983 70.368 27.528 53.492 0.00 0.00 WT1 +ATOM 23039 OH2 TIP3W7984 38.657 19.884 65.549 0.00 0.00 WT1 +ATOM 23040 H1 TIP3W7984 39.327 20.060 66.211 0.00 0.00 WT1 +ATOM 23041 H2 TIP3W7984 38.586 18.930 65.528 0.00 0.00 WT1 +ATOM 23042 OH2 TIP3W7985 18.922 17.011 8.714 0.00 0.00 WT1 +ATOM 23043 H1 TIP3W7985 18.090 17.044 9.186 0.00 0.00 WT1 +ATOM 23044 H2 TIP3W7985 19.364 17.827 8.948 0.00 0.00 WT1 +ATOM 23045 OH2 TIP3W7986 7.481 53.052 16.134 0.00 0.00 WT1 +ATOM 23046 H1 TIP3W7986 6.821 52.748 16.756 0.00 0.00 WT1 +ATOM 23047 H2 TIP3W7986 7.393 54.005 16.137 0.00 0.00 WT1 +ATOM 23048 OH2 TIP3W7987 20.205 9.540 28.941 0.00 0.00 WT1 +ATOM 23049 H1 TIP3W7987 20.290 9.958 28.084 0.00 0.00 WT1 +ATOM 23050 H2 TIP3W7987 19.368 9.078 28.900 0.00 0.00 WT1 +ATOM 23051 OH2 TIP3W7988 15.753 33.542 2.621 0.00 0.00 WT1 +ATOM 23052 H1 TIP3W7988 15.536 33.306 3.523 0.00 0.00 WT1 +ATOM 23053 H2 TIP3W7988 15.819 34.497 2.632 0.00 0.00 WT1 +ATOM 23054 OH2 TIP3W7989 54.735 59.199 50.219 0.00 0.00 WT1 +ATOM 23055 H1 TIP3W7989 54.910 59.564 51.086 0.00 0.00 WT1 +ATOM 23056 H2 TIP3W7989 54.090 59.793 49.835 0.00 0.00 WT1 +ATOM 23057 OH2 TIP3W7990 16.383 11.505 18.755 0.00 0.00 WT1 +ATOM 23058 H1 TIP3W7990 16.701 10.971 18.027 0.00 0.00 WT1 +ATOM 23059 H2 TIP3W7990 16.999 12.236 18.803 0.00 0.00 WT1 +ATOM 23060 OH2 TIP3W7991 11.398 10.168 20.009 0.00 0.00 WT1 +ATOM 23061 H1 TIP3W7991 10.515 9.823 19.875 0.00 0.00 WT1 +ATOM 23062 H2 TIP3W7991 11.525 10.788 19.291 0.00 0.00 WT1 +ATOM 23063 OH2 TIP3W7992 16.802 12.286 9.397 0.00 0.00 WT1 +ATOM 23064 H1 TIP3W7992 17.285 13.096 9.234 0.00 0.00 WT1 +ATOM 23065 H2 TIP3W7992 17.370 11.781 9.979 0.00 0.00 WT1 +ATOM 23066 OH2 TIP3W7993 36.550 21.941 57.048 0.00 0.00 WT1 +ATOM 23067 H1 TIP3W7993 36.126 22.416 57.763 0.00 0.00 WT1 +ATOM 23068 H2 TIP3W7993 35.888 21.902 56.359 0.00 0.00 WT1 +ATOM 23069 OH2 TIP3W7994 56.473 15.067 22.323 0.00 0.00 WT1 +ATOM 23070 H1 TIP3W7994 56.832 15.792 21.811 0.00 0.00 WT1 +ATOM 23071 H2 TIP3W7994 55.581 14.960 21.995 0.00 0.00 WT1 +ATOM 23072 OH2 TIP3W7995 21.283 54.525 65.015 0.00 0.00 WT1 +ATOM 23073 H1 TIP3W7995 21.584 55.390 65.293 0.00 0.00 WT1 +ATOM 23074 H2 TIP3W7995 20.510 54.701 64.479 0.00 0.00 WT1 +ATOM 23075 OH2 TIP3W7996 25.427 57.416 42.968 0.00 0.00 WT1 +ATOM 23076 H1 TIP3W7996 26.092 57.986 43.355 0.00 0.00 WT1 +ATOM 23077 H2 TIP3W7996 24.804 58.017 42.560 0.00 0.00 WT1 +ATOM 23078 OH2 TIP3W7997 55.541 26.619 31.917 0.00 0.00 WT1 +ATOM 23079 H1 TIP3W7997 56.003 26.013 31.338 0.00 0.00 WT1 +ATOM 23080 H2 TIP3W7997 55.355 27.381 31.368 0.00 0.00 WT1 +ATOM 23081 OH2 TIP3W7999 43.245 67.307 61.097 0.00 0.00 WT1 +ATOM 23082 H1 TIP3W7999 43.325 66.770 61.885 0.00 0.00 WT1 +ATOM 23083 H2 TIP3W7999 43.589 68.163 61.354 0.00 0.00 WT1 +ATOM 23084 OH2 TIP3W8000 42.365 17.467 38.699 0.00 0.00 WT1 +ATOM 23085 H1 TIP3W8000 42.854 17.943 38.028 0.00 0.00 WT1 +ATOM 23086 H2 TIP3W8000 41.961 16.738 38.230 0.00 0.00 WT1 +ATOM 23087 OH2 TIP3W8001 45.684 28.752 6.620 0.00 0.00 WT1 +ATOM 23088 H1 TIP3W8001 46.437 29.340 6.552 0.00 0.00 WT1 +ATOM 23089 H2 TIP3W8001 45.913 28.151 7.330 0.00 0.00 WT1 +ATOM 23090 OH2 TIP3W8002 21.542 20.954 27.539 0.00 0.00 WT1 +ATOM 23091 H1 TIP3W8002 21.870 21.370 28.337 0.00 0.00 WT1 +ATOM 23092 H2 TIP3W8002 20.619 20.781 27.722 0.00 0.00 WT1 +ATOM 23093 OH2 TIP3W8003 57.683 41.154 1.004 0.00 0.00 WT1 +ATOM 23094 H1 TIP3W8003 57.339 40.262 0.961 0.00 0.00 WT1 +ATOM 23095 H2 TIP3W8003 56.978 41.700 0.656 0.00 0.00 WT1 +ATOM 23096 OH2 TIP3W8004 56.059 56.442 44.904 0.00 0.00 WT1 +ATOM 23097 H1 TIP3W8004 55.324 56.509 44.295 0.00 0.00 WT1 +ATOM 23098 H2 TIP3W8004 56.638 57.165 44.662 0.00 0.00 WT1 +ATOM 23099 OH2 TIP3W8005 64.947 25.738 1.533 0.00 0.00 WT1 +ATOM 23100 H1 TIP3W8005 65.132 25.009 2.125 0.00 0.00 WT1 +ATOM 23101 H2 TIP3W8005 65.257 26.513 2.001 0.00 0.00 WT1 +ATOM 23102 OH2 TIP3W8006 1.582 26.470 70.104 0.00 0.00 WT1 +ATOM 23103 H1 TIP3W8006 0.683 26.766 69.964 0.00 0.00 WT1 +ATOM 23104 H2 TIP3W8006 1.514 25.818 70.802 0.00 0.00 WT1 +ATOM 23105 OH2 TIP3W8007 37.704 36.607 67.751 0.00 0.00 WT1 +ATOM 23106 H1 TIP3W8007 37.073 36.102 67.237 0.00 0.00 WT1 +ATOM 23107 H2 TIP3W8007 38.268 35.947 68.154 0.00 0.00 WT1 +ATOM 23108 OH2 TIP3W8008 26.439 35.619 35.226 0.00 0.00 WT1 +ATOM 23109 H1 TIP3W8008 26.014 36.393 35.596 0.00 0.00 WT1 +ATOM 23110 H2 TIP3W8008 26.019 34.881 35.668 0.00 0.00 WT1 +ATOM 23111 OH2 TIP3W8010 17.402 46.832 49.963 0.00 0.00 WT1 +ATOM 23112 H1 TIP3W8010 16.834 47.584 49.796 0.00 0.00 WT1 +ATOM 23113 H2 TIP3W8010 16.847 46.213 50.437 0.00 0.00 WT1 +ATOM 23114 OH2 TIP3W8011 70.269 3.305 10.737 0.00 0.00 WT1 +ATOM 23115 H1 TIP3W8011 69.480 3.657 10.326 0.00 0.00 WT1 +ATOM 23116 H2 TIP3W8011 70.789 2.966 10.008 0.00 0.00 WT1 +ATOM 23117 OH2 TIP3W8012 43.659 25.992 23.379 0.00 0.00 WT1 +ATOM 23118 H1 TIP3W8012 43.230 25.419 22.744 0.00 0.00 WT1 +ATOM 23119 H2 TIP3W8012 43.085 26.755 23.441 0.00 0.00 WT1 +ATOM 23120 OH2 TIP3W8013 49.377 64.102 45.364 0.00 0.00 WT1 +ATOM 23121 H1 TIP3W8013 49.529 63.644 46.190 0.00 0.00 WT1 +ATOM 23122 H2 TIP3W8013 48.441 64.303 45.370 0.00 0.00 WT1 +ATOM 23123 OH2 TIP3W8015 27.484 49.794 62.138 0.00 0.00 WT1 +ATOM 23124 H1 TIP3W8015 27.861 50.360 62.811 0.00 0.00 WT1 +ATOM 23125 H2 TIP3W8015 27.613 50.275 61.320 0.00 0.00 WT1 +ATOM 23126 OH2 TIP3W8016 17.326 61.224 40.680 0.00 0.00 WT1 +ATOM 23127 H1 TIP3W8016 17.502 62.164 40.633 0.00 0.00 WT1 +ATOM 23128 H2 TIP3W8016 18.185 60.827 40.825 0.00 0.00 WT1 +ATOM 23129 OH2 TIP3W8017 34.901 60.037 64.442 0.00 0.00 WT1 +ATOM 23130 H1 TIP3W8017 34.721 59.452 63.707 0.00 0.00 WT1 +ATOM 23131 H2 TIP3W8017 35.328 60.796 64.046 0.00 0.00 WT1 +ATOM 23132 OH2 TIP3W8018 41.191 8.277 58.007 0.00 0.00 WT1 +ATOM 23133 H1 TIP3W8018 41.347 9.222 58.003 0.00 0.00 WT1 +ATOM 23134 H2 TIP3W8018 40.361 8.170 57.542 0.00 0.00 WT1 +ATOM 23135 OH2 TIP3W8019 64.606 60.091 4.059 0.00 0.00 WT1 +ATOM 23136 H1 TIP3W8019 64.318 59.306 4.524 0.00 0.00 WT1 +ATOM 23137 H2 TIP3W8019 65.375 60.389 4.545 0.00 0.00 WT1 +ATOM 23138 OH2 TIP3W8020 17.234 55.753 46.968 0.00 0.00 WT1 +ATOM 23139 H1 TIP3W8020 16.488 55.735 47.567 0.00 0.00 WT1 +ATOM 23140 H2 TIP3W8020 17.818 56.418 47.332 0.00 0.00 WT1 +ATOM 23141 OH2 TIP3W8021 41.225 70.446 69.429 0.00 0.00 WT1 +ATOM 23142 H1 TIP3W8021 41.122 69.630 69.918 0.00 0.00 WT1 +ATOM 23143 H2 TIP3W8021 40.724 71.090 69.929 0.00 0.00 WT1 +ATOM 23144 OH2 TIP3W8022 33.263 49.057 59.032 0.00 0.00 WT1 +ATOM 23145 H1 TIP3W8022 32.593 48.849 59.683 0.00 0.00 WT1 +ATOM 23146 H2 TIP3W8022 33.040 49.938 58.731 0.00 0.00 WT1 +ATOM 23147 OH2 TIP3W8023 32.848 32.933 57.449 0.00 0.00 WT1 +ATOM 23148 H1 TIP3W8023 33.701 32.589 57.186 0.00 0.00 WT1 +ATOM 23149 H2 TIP3W8023 32.992 33.292 58.324 0.00 0.00 WT1 +ATOM 23150 OH2 TIP3W8024 5.143 37.123 26.128 0.00 0.00 WT1 +ATOM 23151 H1 TIP3W8024 5.662 36.364 25.862 0.00 0.00 WT1 +ATOM 23152 H2 TIP3W8024 4.243 36.890 25.898 0.00 0.00 WT1 +ATOM 23153 OH2 TIP3W8025 19.451 23.265 24.068 0.00 0.00 WT1 +ATOM 23154 H1 TIP3W8025 19.337 23.397 23.127 0.00 0.00 WT1 +ATOM 23155 H2 TIP3W8025 20.399 23.205 24.189 0.00 0.00 WT1 +ATOM 23156 OH2 TIP3W8026 68.102 45.334 35.149 0.00 0.00 WT1 +ATOM 23157 H1 TIP3W8026 68.904 45.752 35.461 0.00 0.00 WT1 +ATOM 23158 H2 TIP3W8026 68.394 44.501 34.778 0.00 0.00 WT1 +ATOM 23159 OH2 TIP3W8027 5.448 50.772 26.325 0.00 0.00 WT1 +ATOM 23160 H1 TIP3W8027 5.212 51.209 25.506 0.00 0.00 WT1 +ATOM 23161 H2 TIP3W8027 5.402 49.838 26.121 0.00 0.00 WT1 +ATOM 23162 OH2 TIP3W8028 60.198 54.448 24.669 0.00 0.00 WT1 +ATOM 23163 H1 TIP3W8028 59.635 55.014 24.140 0.00 0.00 WT1 +ATOM 23164 H2 TIP3W8028 60.830 55.046 25.069 0.00 0.00 WT1 +ATOM 23165 OH2 TIP3W8029 14.487 53.982 19.171 0.00 0.00 WT1 +ATOM 23166 H1 TIP3W8029 14.981 53.175 19.027 0.00 0.00 WT1 +ATOM 23167 H2 TIP3W8029 15.136 54.605 19.499 0.00 0.00 WT1 +ATOM 23168 OH2 TIP3W8030 58.658 58.642 13.370 0.00 0.00 WT1 +ATOM 23169 H1 TIP3W8030 59.019 57.896 12.891 0.00 0.00 WT1 +ATOM 23170 H2 TIP3W8030 58.842 58.449 14.289 0.00 0.00 WT1 +ATOM 23171 OH2 TIP3W8032 62.160 59.165 12.273 0.00 0.00 WT1 +ATOM 23172 H1 TIP3W8032 61.863 59.810 11.630 0.00 0.00 WT1 +ATOM 23173 H2 TIP3W8032 62.024 59.591 13.119 0.00 0.00 WT1 +ATOM 23174 OH2 TIP3W8033 68.111 4.885 13.249 0.00 0.00 WT1 +ATOM 23175 H1 TIP3W8033 67.198 5.019 13.502 0.00 0.00 WT1 +ATOM 23176 H2 TIP3W8033 68.249 3.942 13.336 0.00 0.00 WT1 +ATOM 23177 OH2 TIP3W8034 11.173 29.477 54.600 0.00 0.00 WT1 +ATOM 23178 H1 TIP3W8034 10.820 29.678 55.467 0.00 0.00 WT1 +ATOM 23179 H2 TIP3W8034 10.662 28.725 54.301 0.00 0.00 WT1 +ATOM 23180 OH2 TIP3W8035 37.315 7.675 10.777 0.00 0.00 WT1 +ATOM 23181 H1 TIP3W8035 37.112 8.336 10.115 0.00 0.00 WT1 +ATOM 23182 H2 TIP3W8035 38.244 7.805 10.969 0.00 0.00 WT1 +ATOM 23183 OH2 TIP3W8036 52.492 4.700 37.268 0.00 0.00 WT1 +ATOM 23184 H1 TIP3W8036 52.081 4.347 36.479 0.00 0.00 WT1 +ATOM 23185 H2 TIP3W8036 52.269 5.631 37.260 0.00 0.00 WT1 +ATOM 23186 OH2 TIP3W8037 48.723 27.445 30.932 0.00 0.00 WT1 +ATOM 23187 H1 TIP3W8037 47.922 27.574 31.440 0.00 0.00 WT1 +ATOM 23188 H2 TIP3W8037 48.922 28.310 30.574 0.00 0.00 WT1 +ATOM 23189 OH2 TIP3W8038 49.209 36.385 60.944 0.00 0.00 WT1 +ATOM 23190 H1 TIP3W8038 49.653 35.554 60.774 0.00 0.00 WT1 +ATOM 23191 H2 TIP3W8038 49.201 36.829 60.096 0.00 0.00 WT1 +ATOM 23192 OH2 TIP3W8039 15.569 36.349 3.238 0.00 0.00 WT1 +ATOM 23193 H1 TIP3W8039 15.923 36.525 4.110 0.00 0.00 WT1 +ATOM 23194 H2 TIP3W8039 15.830 37.108 2.716 0.00 0.00 WT1 +ATOM 23195 OH2 TIP3W8040 44.459 39.591 3.274 0.00 0.00 WT1 +ATOM 23196 H1 TIP3W8040 44.952 39.813 2.484 0.00 0.00 WT1 +ATOM 23197 H2 TIP3W8040 45.070 39.079 3.802 0.00 0.00 WT1 +ATOM 23198 OH2 TIP3W8041 14.835 19.667 3.608 0.00 0.00 WT1 +ATOM 23199 H1 TIP3W8041 14.977 19.385 2.704 0.00 0.00 WT1 +ATOM 23200 H2 TIP3W8041 13.950 20.033 3.608 0.00 0.00 WT1 +ATOM 23201 OH2 TIP3W8042 40.753 4.881 37.771 0.00 0.00 WT1 +ATOM 23202 H1 TIP3W8042 39.857 4.827 38.103 0.00 0.00 WT1 +ATOM 23203 H2 TIP3W8042 41.296 4.566 38.493 0.00 0.00 WT1 +ATOM 23204 OH2 TIP3W8043 54.816 37.988 25.556 0.00 0.00 WT1 +ATOM 23205 H1 TIP3W8043 54.631 37.049 25.598 0.00 0.00 WT1 +ATOM 23206 H2 TIP3W8043 54.370 38.286 24.764 0.00 0.00 WT1 +ATOM 23207 OH2 TIP3W8044 46.755 42.800 9.988 0.00 0.00 WT1 +ATOM 23208 H1 TIP3W8044 47.409 42.950 10.671 0.00 0.00 WT1 +ATOM 23209 H2 TIP3W8044 46.050 42.327 10.431 0.00 0.00 WT1 +ATOM 23210 OH2 TIP3W8045 60.121 40.033 41.198 0.00 0.00 WT1 +ATOM 23211 H1 TIP3W8045 60.296 39.630 40.347 0.00 0.00 WT1 +ATOM 23212 H2 TIP3W8045 60.985 40.133 41.598 0.00 0.00 WT1 +ATOM 23213 OH2 TIP3W8046 36.767 19.548 60.516 0.00 0.00 WT1 +ATOM 23214 H1 TIP3W8046 36.690 20.248 59.868 0.00 0.00 WT1 +ATOM 23215 H2 TIP3W8046 37.000 19.996 61.329 0.00 0.00 WT1 +ATOM 23216 OH2 TIP3W8047 24.377 18.186 35.371 0.00 0.00 WT1 +ATOM 23217 H1 TIP3W8047 23.972 17.496 35.896 0.00 0.00 WT1 +ATOM 23218 H2 TIP3W8047 24.501 17.790 34.509 0.00 0.00 WT1 +ATOM 23219 OH2 TIP3W8048 47.656 53.504 36.362 0.00 0.00 WT1 +ATOM 23220 H1 TIP3W8048 48.419 54.043 36.150 0.00 0.00 WT1 +ATOM 23221 H2 TIP3W8048 47.051 54.106 36.796 0.00 0.00 WT1 +ATOM 23222 OH2 TIP3W8049 27.397 5.535 65.748 0.00 0.00 WT1 +ATOM 23223 H1 TIP3W8049 27.051 5.433 64.861 0.00 0.00 WT1 +ATOM 23224 H2 TIP3W8049 27.287 6.465 65.943 0.00 0.00 WT1 +ATOM 23225 OH2 TIP3W8050 64.226 27.203 49.502 0.00 0.00 WT1 +ATOM 23226 H1 TIP3W8050 64.417 27.595 50.354 0.00 0.00 WT1 +ATOM 23227 H2 TIP3W8050 64.566 27.832 48.866 0.00 0.00 WT1 +ATOM 23228 OH2 TIP3W8051 6.511 34.051 63.538 0.00 0.00 WT1 +ATOM 23229 H1 TIP3W8051 5.800 33.467 63.802 0.00 0.00 WT1 +ATOM 23230 H2 TIP3W8051 6.656 34.613 64.299 0.00 0.00 WT1 +ATOM 23231 OH2 TIP3W8052 64.733 41.900 49.150 0.00 0.00 WT1 +ATOM 23232 H1 TIP3W8052 64.047 42.563 49.070 0.00 0.00 WT1 +ATOM 23233 H2 TIP3W8052 65.413 42.184 48.538 0.00 0.00 WT1 +ATOM 23234 OH2 TIP3W8053 55.985 24.963 37.688 0.00 0.00 WT1 +ATOM 23235 H1 TIP3W8053 56.714 25.540 37.913 0.00 0.00 WT1 +ATOM 23236 H2 TIP3W8053 55.320 25.547 37.322 0.00 0.00 WT1 +ATOM 23237 OH2 TIP3W8054 8.131 19.145 21.843 0.00 0.00 WT1 +ATOM 23238 H1 TIP3W8054 8.955 18.713 21.619 0.00 0.00 WT1 +ATOM 23239 H2 TIP3W8054 8.289 20.072 21.660 0.00 0.00 WT1 +ATOM 23240 OH2 TIP3W8055 10.047 34.865 2.152 0.00 0.00 WT1 +ATOM 23241 H1 TIP3W8055 10.571 34.131 1.830 0.00 0.00 WT1 +ATOM 23242 H2 TIP3W8055 10.480 35.130 2.963 0.00 0.00 WT1 +ATOM 23243 OH2 TIP3W8056 26.875 19.007 15.668 0.00 0.00 WT1 +ATOM 23244 H1 TIP3W8056 26.361 19.632 16.178 0.00 0.00 WT1 +ATOM 23245 H2 TIP3W8056 27.733 18.998 16.091 0.00 0.00 WT1 +ATOM 23246 OH2 TIP3W8057 21.317 56.844 44.364 0.00 0.00 WT1 +ATOM 23247 H1 TIP3W8057 21.992 57.521 44.342 0.00 0.00 WT1 +ATOM 23248 H2 TIP3W8057 21.496 56.352 45.165 0.00 0.00 WT1 +ATOM 23249 OH2 TIP3W8058 14.304 13.815 15.690 0.00 0.00 WT1 +ATOM 23250 H1 TIP3W8058 13.903 14.359 15.012 0.00 0.00 WT1 +ATOM 23251 H2 TIP3W8058 15.235 14.033 15.654 0.00 0.00 WT1 +ATOM 23252 OH2 TIP3W8059 67.629 34.453 11.215 0.00 0.00 WT1 +ATOM 23253 H1 TIP3W8059 67.385 33.901 10.471 0.00 0.00 WT1 +ATOM 23254 H2 TIP3W8059 67.031 34.191 11.914 0.00 0.00 WT1 +ATOM 23255 OH2 TIP3W8060 16.887 15.110 7.115 0.00 0.00 WT1 +ATOM 23256 H1 TIP3W8060 16.262 14.520 6.693 0.00 0.00 WT1 +ATOM 23257 H2 TIP3W8060 17.399 15.473 6.392 0.00 0.00 WT1 +ATOM 23258 OH2 TIP3W8061 24.978 34.446 23.550 0.00 0.00 WT1 +ATOM 23259 H1 TIP3W8061 24.160 34.305 23.074 0.00 0.00 WT1 +ATOM 23260 H2 TIP3W8061 25.657 34.106 22.967 0.00 0.00 WT1 +ATOM 23261 OH2 TIP3W8062 10.331 38.322 33.697 0.00 0.00 WT1 +ATOM 23262 H1 TIP3W8062 11.077 38.084 33.146 0.00 0.00 WT1 +ATOM 23263 H2 TIP3W8062 9.774 38.855 33.129 0.00 0.00 WT1 +ATOM 23264 OH2 TIP3W8063 7.618 49.707 30.460 0.00 0.00 WT1 +ATOM 23265 H1 TIP3W8063 7.097 50.421 30.092 0.00 0.00 WT1 +ATOM 23266 H2 TIP3W8063 8.388 50.138 30.831 0.00 0.00 WT1 +ATOM 23267 OH2 TIP3W8064 40.582 62.891 32.634 0.00 0.00 WT1 +ATOM 23268 H1 TIP3W8064 40.908 63.791 32.675 0.00 0.00 WT1 +ATOM 23269 H2 TIP3W8064 40.467 62.721 31.699 0.00 0.00 WT1 +ATOM 23270 OH2 TIP3W8065 18.546 20.138 55.545 0.00 0.00 WT1 +ATOM 23271 H1 TIP3W8065 17.680 19.825 55.280 0.00 0.00 WT1 +ATOM 23272 H2 TIP3W8065 18.585 19.966 56.486 0.00 0.00 WT1 +ATOM 23273 OH2 TIP3W8066 51.914 63.843 3.284 0.00 0.00 WT1 +ATOM 23274 H1 TIP3W8066 51.899 64.177 2.387 0.00 0.00 WT1 +ATOM 23275 H2 TIP3W8066 51.490 62.986 3.229 0.00 0.00 WT1 +ATOM 23276 OH2 TIP3W8067 30.514 64.560 24.586 0.00 0.00 WT1 +ATOM 23277 H1 TIP3W8067 29.752 64.417 24.025 0.00 0.00 WT1 +ATOM 23278 H2 TIP3W8067 30.145 64.818 25.431 0.00 0.00 WT1 +ATOM 23279 OH2 TIP3W8068 52.061 44.460 69.334 0.00 0.00 WT1 +ATOM 23280 H1 TIP3W8068 51.388 45.127 69.200 0.00 0.00 WT1 +ATOM 23281 H2 TIP3W8068 51.882 44.109 70.206 0.00 0.00 WT1 +ATOM 23282 OH2 TIP3W8069 42.127 14.194 58.646 0.00 0.00 WT1 +ATOM 23283 H1 TIP3W8069 42.838 14.404 58.042 0.00 0.00 WT1 +ATOM 23284 H2 TIP3W8069 42.510 13.566 59.258 0.00 0.00 WT1 +ATOM 23285 OH2 TIP3W8070 63.359 41.461 3.743 0.00 0.00 WT1 +ATOM 23286 H1 TIP3W8070 62.902 42.228 3.399 0.00 0.00 WT1 +ATOM 23287 H2 TIP3W8070 62.971 41.317 4.606 0.00 0.00 WT1 +ATOM 23288 OH2 TIP3W8071 27.257 47.027 56.367 0.00 0.00 WT1 +ATOM 23289 H1 TIP3W8071 26.575 46.481 55.976 0.00 0.00 WT1 +ATOM 23290 H2 TIP3W8071 27.123 46.940 57.311 0.00 0.00 WT1 +ATOM 23291 OH2 TIP3W8072 24.378 7.273 59.852 0.00 0.00 WT1 +ATOM 23292 H1 TIP3W8072 24.860 7.987 60.269 0.00 0.00 WT1 +ATOM 23293 H2 TIP3W8072 24.353 7.509 58.925 0.00 0.00 WT1 +ATOM 23294 OH2 TIP3W8073 41.567 55.366 45.163 0.00 0.00 WT1 +ATOM 23295 H1 TIP3W8073 42.330 55.864 44.868 0.00 0.00 WT1 +ATOM 23296 H2 TIP3W8073 41.278 54.889 44.385 0.00 0.00 WT1 +ATOM 23297 OH2 TIP3W8074 51.264 8.626 49.027 0.00 0.00 WT1 +ATOM 23298 H1 TIP3W8074 51.417 8.686 49.970 0.00 0.00 WT1 +ATOM 23299 H2 TIP3W8074 50.939 9.492 48.781 0.00 0.00 WT1 +ATOM 23300 OH2 TIP3W8075 0.722 21.184 18.263 0.00 0.00 WT1 +ATOM 23301 H1 TIP3W8075 1.132 20.323 18.179 0.00 0.00 WT1 +ATOM 23302 H2 TIP3W8075 0.526 21.445 17.363 0.00 0.00 WT1 +ATOM 23303 OH2 TIP3W8076 41.860 36.253 61.550 0.00 0.00 WT1 +ATOM 23304 H1 TIP3W8076 41.588 36.589 62.404 0.00 0.00 WT1 +ATOM 23305 H2 TIP3W8076 42.471 35.545 61.754 0.00 0.00 WT1 +ATOM 23306 OH2 TIP3W8077 10.687 40.659 5.257 0.00 0.00 WT1 +ATOM 23307 H1 TIP3W8077 10.401 40.202 6.048 0.00 0.00 WT1 +ATOM 23308 H2 TIP3W8077 9.912 40.672 4.695 0.00 0.00 WT1 +ATOM 23309 OH2 TIP3W8078 34.189 56.883 18.158 0.00 0.00 WT1 +ATOM 23310 H1 TIP3W8078 33.388 57.078 17.672 0.00 0.00 WT1 +ATOM 23311 H2 TIP3W8078 34.870 56.829 17.488 0.00 0.00 WT1 +ATOM 23312 OH2 TIP3W8079 29.054 55.526 25.667 0.00 0.00 WT1 +ATOM 23313 H1 TIP3W8079 28.582 56.235 25.231 0.00 0.00 WT1 +ATOM 23314 H2 TIP3W8079 28.608 55.423 26.508 0.00 0.00 WT1 +ATOM 23315 OH2 TIP3W8080 56.467 62.410 6.011 0.00 0.00 WT1 +ATOM 23316 H1 TIP3W8080 56.423 61.870 5.222 0.00 0.00 WT1 +ATOM 23317 H2 TIP3W8080 55.721 62.125 6.539 0.00 0.00 WT1 +ATOM 23318 OH2 TIP3W8081 16.144 49.265 14.787 0.00 0.00 WT1 +ATOM 23319 H1 TIP3W8081 16.442 50.028 14.293 0.00 0.00 WT1 +ATOM 23320 H2 TIP3W8081 16.746 49.209 15.529 0.00 0.00 WT1 +ATOM 23321 OH2 TIP3W8082 32.260 63.861 33.960 0.00 0.00 WT1 +ATOM 23322 H1 TIP3W8082 32.677 64.111 34.785 0.00 0.00 WT1 +ATOM 23323 H2 TIP3W8082 32.884 64.130 33.285 0.00 0.00 WT1 +ATOM 23324 OH2 TIP3W8083 48.241 36.064 55.128 0.00 0.00 WT1 +ATOM 23325 H1 TIP3W8083 49.190 35.942 55.141 0.00 0.00 WT1 +ATOM 23326 H2 TIP3W8083 47.888 35.182 55.011 0.00 0.00 WT1 +ATOM 23327 OH2 TIP3W8084 48.687 42.923 27.306 0.00 0.00 WT1 +ATOM 23328 H1 TIP3W8084 49.387 42.380 27.670 0.00 0.00 WT1 +ATOM 23329 H2 TIP3W8084 48.647 43.683 27.887 0.00 0.00 WT1 +ATOM 23330 OH2 TIP3W8085 1.239 24.119 50.667 0.00 0.00 WT1 +ATOM 23331 H1 TIP3W8085 1.165 24.067 49.714 0.00 0.00 WT1 +ATOM 23332 H2 TIP3W8085 1.325 25.054 50.851 0.00 0.00 WT1 +ATOM 23333 OH2 TIP3W8086 65.135 22.982 64.272 0.00 0.00 WT1 +ATOM 23334 H1 TIP3W8086 64.411 23.601 64.182 0.00 0.00 WT1 +ATOM 23335 H2 TIP3W8086 65.017 22.367 63.548 0.00 0.00 WT1 +ATOM 23336 OH2 TIP3W8087 1.109 13.542 53.910 0.00 0.00 WT1 +ATOM 23337 H1 TIP3W8087 1.133 14.491 54.036 0.00 0.00 WT1 +ATOM 23338 H2 TIP3W8087 1.734 13.200 54.549 0.00 0.00 WT1 +ATOM 23339 OH2 TIP3W8088 20.529 60.291 37.237 0.00 0.00 WT1 +ATOM 23340 H1 TIP3W8088 19.817 60.440 37.860 0.00 0.00 WT1 +ATOM 23341 H2 TIP3W8088 20.712 61.157 36.871 0.00 0.00 WT1 +ATOM 23342 OH2 TIP3W8089 41.535 28.386 10.021 0.00 0.00 WT1 +ATOM 23343 H1 TIP3W8089 40.645 28.454 10.367 0.00 0.00 WT1 +ATOM 23344 H2 TIP3W8089 41.839 27.525 10.309 0.00 0.00 WT1 +ATOM 23345 OH2 TIP3W8090 28.588 50.297 45.988 0.00 0.00 WT1 +ATOM 23346 H1 TIP3W8090 28.735 50.536 46.903 0.00 0.00 WT1 +ATOM 23347 H2 TIP3W8090 28.550 49.340 45.993 0.00 0.00 WT1 +ATOM 23348 OH2 TIP3W8091 6.630 62.519 40.342 0.00 0.00 WT1 +ATOM 23349 H1 TIP3W8091 6.972 62.424 39.453 0.00 0.00 WT1 +ATOM 23350 H2 TIP3W8091 7.322 62.980 40.817 0.00 0.00 WT1 +ATOM 23351 OH2 TIP3W8092 64.501 63.890 18.737 0.00 0.00 WT1 +ATOM 23352 H1 TIP3W8092 65.154 64.591 18.725 0.00 0.00 WT1 +ATOM 23353 H2 TIP3W8092 64.351 63.719 19.667 0.00 0.00 WT1 +ATOM 23354 OH2 TIP3W8093 16.872 67.532 65.518 0.00 0.00 WT1 +ATOM 23355 H1 TIP3W8093 15.977 67.201 65.437 0.00 0.00 WT1 +ATOM 23356 H2 TIP3W8093 17.176 67.195 66.361 0.00 0.00 WT1 +ATOM 23357 OH2 TIP3W8094 54.066 44.729 39.474 0.00 0.00 WT1 +ATOM 23358 H1 TIP3W8094 53.698 45.414 38.916 0.00 0.00 WT1 +ATOM 23359 H2 TIP3W8094 53.394 44.048 39.494 0.00 0.00 WT1 +ATOM 23360 OH2 TIP3W8095 57.148 66.417 21.675 0.00 0.00 WT1 +ATOM 23361 H1 TIP3W8095 57.996 66.238 22.081 0.00 0.00 WT1 +ATOM 23362 H2 TIP3W8095 56.533 66.451 22.407 0.00 0.00 WT1 +ATOM 23363 OH2 TIP3W8096 28.907 26.346 58.120 0.00 0.00 WT1 +ATOM 23364 H1 TIP3W8096 29.716 26.153 58.595 0.00 0.00 WT1 +ATOM 23365 H2 TIP3W8096 29.106 27.135 57.616 0.00 0.00 WT1 +ATOM 23366 OH2 TIP3W8097 13.334 40.792 9.822 0.00 0.00 WT1 +ATOM 23367 H1 TIP3W8097 12.707 40.426 9.197 0.00 0.00 WT1 +ATOM 23368 H2 TIP3W8097 12.926 40.658 10.677 0.00 0.00 WT1 +ATOM 23369 OH2 TIP3W8098 28.461 16.292 54.702 0.00 0.00 WT1 +ATOM 23370 H1 TIP3W8098 27.535 16.141 54.892 0.00 0.00 WT1 +ATOM 23371 H2 TIP3W8098 28.483 17.153 54.285 0.00 0.00 WT1 +ATOM 23372 OH2 TIP3W8099 68.310 50.181 47.665 0.00 0.00 WT1 +ATOM 23373 H1 TIP3W8099 68.195 50.294 48.608 0.00 0.00 WT1 +ATOM 23374 H2 TIP3W8099 67.420 50.149 47.316 0.00 0.00 WT1 +ATOM 23375 OH2 TIP3W8100 31.424 10.355 30.028 0.00 0.00 WT1 +ATOM 23376 H1 TIP3W8100 32.041 10.979 30.412 0.00 0.00 WT1 +ATOM 23377 H2 TIP3W8100 31.868 9.509 30.093 0.00 0.00 WT1 +ATOM 23378 OH2 TIP3W8102 26.030 51.715 46.935 0.00 0.00 WT1 +ATOM 23379 H1 TIP3W8102 26.335 50.951 46.446 0.00 0.00 WT1 +ATOM 23380 H2 TIP3W8102 25.114 51.816 46.676 0.00 0.00 WT1 +ATOM 23381 OH2 TIP3W8103 12.880 15.245 57.982 0.00 0.00 WT1 +ATOM 23382 H1 TIP3W8103 12.778 15.907 57.297 0.00 0.00 WT1 +ATOM 23383 H2 TIP3W8103 13.220 14.477 57.524 0.00 0.00 WT1 +ATOM 23384 OH2 TIP3W8105 36.957 65.006 15.290 0.00 0.00 WT1 +ATOM 23385 H1 TIP3W8105 37.106 65.911 15.566 0.00 0.00 WT1 +ATOM 23386 H2 TIP3W8105 36.145 64.752 15.728 0.00 0.00 WT1 +ATOM 23387 OH2 TIP3W8106 43.069 3.887 58.807 0.00 0.00 WT1 +ATOM 23388 H1 TIP3W8106 42.780 3.213 58.191 0.00 0.00 WT1 +ATOM 23389 H2 TIP3W8106 42.270 4.362 59.034 0.00 0.00 WT1 +ATOM 23390 OH2 TIP3W8107 20.117 26.575 38.944 0.00 0.00 WT1 +ATOM 23391 H1 TIP3W8107 20.120 26.640 37.989 0.00 0.00 WT1 +ATOM 23392 H2 TIP3W8107 19.732 27.399 39.240 0.00 0.00 WT1 +ATOM 23393 OH2 TIP3W8108 21.154 10.044 39.560 0.00 0.00 WT1 +ATOM 23394 H1 TIP3W8108 21.316 10.306 38.654 0.00 0.00 WT1 +ATOM 23395 H2 TIP3W8108 20.874 9.131 39.500 0.00 0.00 WT1 +ATOM 23396 OH2 TIP3W8109 9.329 62.132 55.543 0.00 0.00 WT1 +ATOM 23397 H1 TIP3W8109 9.861 61.458 55.967 0.00 0.00 WT1 +ATOM 23398 H2 TIP3W8109 9.917 62.882 55.457 0.00 0.00 WT1 +ATOM 23399 OH2 TIP3W8110 48.595 60.751 35.837 0.00 0.00 WT1 +ATOM 23400 H1 TIP3W8110 48.770 61.351 36.562 0.00 0.00 WT1 +ATOM 23401 H2 TIP3W8110 47.640 60.715 35.782 0.00 0.00 WT1 +ATOM 23402 OH2 TIP3W8111 39.555 42.202 57.840 0.00 0.00 WT1 +ATOM 23403 H1 TIP3W8111 39.167 43.016 58.160 0.00 0.00 WT1 +ATOM 23404 H2 TIP3W8111 39.036 41.977 57.067 0.00 0.00 WT1 +ATOM 23405 OH2 TIP3W8112 23.871 17.580 25.743 0.00 0.00 WT1 +ATOM 23406 H1 TIP3W8112 24.072 17.385 26.659 0.00 0.00 WT1 +ATOM 23407 H2 TIP3W8112 24.722 17.578 25.305 0.00 0.00 WT1 +ATOM 23408 OH2 TIP3W8113 24.592 41.532 30.951 0.00 0.00 WT1 +ATOM 23409 H1 TIP3W8113 23.654 41.660 31.086 0.00 0.00 WT1 +ATOM 23410 H2 TIP3W8113 24.976 41.621 31.823 0.00 0.00 WT1 +ATOM 23411 OH2 TIP3W8114 44.275 48.491 42.394 0.00 0.00 WT1 +ATOM 23412 H1 TIP3W8114 43.563 49.011 42.021 0.00 0.00 WT1 +ATOM 23413 H2 TIP3W8114 44.717 48.110 41.635 0.00 0.00 WT1 +ATOM 23414 OH2 TIP3W8115 17.335 45.008 20.541 0.00 0.00 WT1 +ATOM 23415 H1 TIP3W8115 17.626 44.164 20.193 0.00 0.00 WT1 +ATOM 23416 H2 TIP3W8115 17.527 45.634 19.843 0.00 0.00 WT1 +ATOM 23417 OH2 TIP3W8116 47.773 20.882 42.429 0.00 0.00 WT1 +ATOM 23418 H1 TIP3W8116 48.020 20.126 41.896 0.00 0.00 WT1 +ATOM 23419 H2 TIP3W8116 46.855 20.728 42.653 0.00 0.00 WT1 +ATOM 23420 OH2 TIP3W8117 23.044 58.067 53.849 0.00 0.00 WT1 +ATOM 23421 H1 TIP3W8117 23.767 58.412 53.325 0.00 0.00 WT1 +ATOM 23422 H2 TIP3W8117 23.454 57.433 54.438 0.00 0.00 WT1 +ATOM 23423 OH2 TIP3W8118 3.249 67.737 60.593 0.00 0.00 WT1 +ATOM 23424 H1 TIP3W8118 4.052 68.236 60.740 0.00 0.00 WT1 +ATOM 23425 H2 TIP3W8118 3.551 66.872 60.316 0.00 0.00 WT1 +ATOM 23426 OH2 TIP3W8119 53.697 30.210 59.000 0.00 0.00 WT1 +ATOM 23427 H1 TIP3W8119 54.593 29.963 59.227 0.00 0.00 WT1 +ATOM 23428 H2 TIP3W8119 53.285 29.392 58.723 0.00 0.00 WT1 +ATOM 23429 OH2 TIP3W8120 11.309 44.793 22.905 0.00 0.00 WT1 +ATOM 23430 H1 TIP3W8120 10.590 45.297 23.287 0.00 0.00 WT1 +ATOM 23431 H2 TIP3W8120 12.087 45.327 23.065 0.00 0.00 WT1 +ATOM 23432 OH2 TIP3W8121 22.238 10.167 57.192 0.00 0.00 WT1 +ATOM 23433 H1 TIP3W8121 22.158 10.042 58.137 0.00 0.00 WT1 +ATOM 23434 H2 TIP3W8121 22.705 9.389 56.886 0.00 0.00 WT1 +ATOM 23435 OH2 TIP3W8122 0.977 30.825 57.192 0.00 0.00 WT1 +ATOM 23436 H1 TIP3W8122 0.166 31.224 56.876 0.00 0.00 WT1 +ATOM 23437 H2 TIP3W8122 1.627 31.525 57.132 0.00 0.00 WT1 +ATOM 23438 OH2 TIP3W8123 42.279 34.104 22.531 0.00 0.00 WT1 +ATOM 23439 H1 TIP3W8123 43.116 34.357 22.921 0.00 0.00 WT1 +ATOM 23440 H2 TIP3W8123 42.519 33.622 21.740 0.00 0.00 WT1 +ATOM 23441 OH2 TIP3W8124 2.748 51.395 37.873 0.00 0.00 WT1 +ATOM 23442 H1 TIP3W8124 1.906 50.951 37.966 0.00 0.00 WT1 +ATOM 23443 H2 TIP3W8124 3.384 50.685 37.774 0.00 0.00 WT1 +ATOM 23444 OH2 TIP3W8125 4.359 59.025 63.822 0.00 0.00 WT1 +ATOM 23445 H1 TIP3W8125 4.406 59.463 62.972 0.00 0.00 WT1 +ATOM 23446 H2 TIP3W8125 4.395 59.737 64.461 0.00 0.00 WT1 +ATOM 23447 OH2 TIP3W8126 66.691 52.390 45.263 0.00 0.00 WT1 +ATOM 23448 H1 TIP3W8126 66.487 53.192 44.783 0.00 0.00 WT1 +ATOM 23449 H2 TIP3W8126 66.532 52.612 46.181 0.00 0.00 WT1 +ATOM 23450 OH2 TIP3W8127 44.720 14.659 35.376 0.00 0.00 WT1 +ATOM 23451 H1 TIP3W8127 44.275 15.311 34.834 0.00 0.00 WT1 +ATOM 23452 H2 TIP3W8127 44.891 13.929 34.781 0.00 0.00 WT1 +ATOM 23453 OH2 TIP3W8128 8.015 41.332 24.070 0.00 0.00 WT1 +ATOM 23454 H1 TIP3W8128 8.562 40.981 24.773 0.00 0.00 WT1 +ATOM 23455 H2 TIP3W8128 7.972 42.272 24.246 0.00 0.00 WT1 +ATOM 23456 OH2 TIP3W8129 56.831 13.513 31.394 0.00 0.00 WT1 +ATOM 23457 H1 TIP3W8129 57.748 13.760 31.518 0.00 0.00 WT1 +ATOM 23458 H2 TIP3W8129 56.685 13.597 30.452 0.00 0.00 WT1 +ATOM 23459 OH2 TIP3W8130 10.011 5.661 40.750 0.00 0.00 WT1 +ATOM 23460 H1 TIP3W8130 10.422 6.494 40.519 0.00 0.00 WT1 +ATOM 23461 H2 TIP3W8130 9.083 5.790 40.554 0.00 0.00 WT1 +ATOM 23462 OH2 TIP3W8131 3.727 61.029 32.025 0.00 0.00 WT1 +ATOM 23463 H1 TIP3W8131 2.950 61.511 31.743 0.00 0.00 WT1 +ATOM 23464 H2 TIP3W8131 4.231 60.895 31.223 0.00 0.00 WT1 +ATOM 23465 OH2 TIP3W8132 69.525 67.772 25.588 0.00 0.00 WT1 +ATOM 23466 H1 TIP3W8132 68.706 67.969 26.043 0.00 0.00 WT1 +ATOM 23467 H2 TIP3W8132 69.532 68.367 24.839 0.00 0.00 WT1 +ATOM 23468 OH2 TIP3W8133 63.765 29.814 42.717 0.00 0.00 WT1 +ATOM 23469 H1 TIP3W8133 63.962 28.942 43.061 0.00 0.00 WT1 +ATOM 23470 H2 TIP3W8133 64.150 30.416 43.354 0.00 0.00 WT1 +ATOM 23471 OH2 TIP3W8134 17.652 46.589 12.740 0.00 0.00 WT1 +ATOM 23472 H1 TIP3W8134 17.942 45.680 12.659 0.00 0.00 WT1 +ATOM 23473 H2 TIP3W8134 18.185 46.948 13.450 0.00 0.00 WT1 +ATOM 23474 OH2 TIP3W8135 38.959 13.321 56.943 0.00 0.00 WT1 +ATOM 23475 H1 TIP3W8135 38.506 13.888 57.568 0.00 0.00 WT1 +ATOM 23476 H2 TIP3W8135 39.707 12.977 57.429 0.00 0.00 WT1 +ATOM 23477 OH2 TIP3W8136 39.022 14.841 25.971 0.00 0.00 WT1 +ATOM 23478 H1 TIP3W8136 39.963 14.803 26.141 0.00 0.00 WT1 +ATOM 23479 H2 TIP3W8136 38.897 14.296 25.194 0.00 0.00 WT1 +ATOM 23480 OH2 TIP3W8137 6.718 17.727 23.781 0.00 0.00 WT1 +ATOM 23481 H1 TIP3W8137 7.319 18.368 23.402 0.00 0.00 WT1 +ATOM 23482 H2 TIP3W8137 7.261 16.957 23.947 0.00 0.00 WT1 +ATOM 23483 OH2 TIP3W8138 56.688 65.172 36.064 0.00 0.00 WT1 +ATOM 23484 H1 TIP3W8138 55.970 64.989 36.670 0.00 0.00 WT1 +ATOM 23485 H2 TIP3W8138 57.478 64.927 36.545 0.00 0.00 WT1 +ATOM 23486 OH2 TIP3W8139 24.774 52.135 0.857 0.00 0.00 WT1 +ATOM 23487 H1 TIP3W8139 24.638 52.174 1.804 0.00 0.00 WT1 +ATOM 23488 H2 TIP3W8139 25.661 52.471 0.728 0.00 0.00 WT1 +ATOM 23489 OH2 TIP3W8140 25.570 56.478 33.641 0.00 0.00 WT1 +ATOM 23490 H1 TIP3W8140 25.199 56.133 32.829 0.00 0.00 WT1 +ATOM 23491 H2 TIP3W8140 26.138 57.195 33.360 0.00 0.00 WT1 +ATOM 23492 OH2 TIP3W8141 4.186 49.226 38.056 0.00 0.00 WT1 +ATOM 23493 H1 TIP3W8141 3.719 48.567 37.541 0.00 0.00 WT1 +ATOM 23494 H2 TIP3W8141 4.545 48.740 38.799 0.00 0.00 WT1 +ATOM 23495 OH2 TIP3W8142 24.044 1.914 3.572 0.00 0.00 WT1 +ATOM 23496 H1 TIP3W8142 23.505 2.646 3.272 0.00 0.00 WT1 +ATOM 23497 H2 TIP3W8142 23.950 1.251 2.888 0.00 0.00 WT1 +ATOM 23498 OH2 TIP3W8143 37.095 53.178 65.573 0.00 0.00 WT1 +ATOM 23499 H1 TIP3W8143 36.951 52.584 64.836 0.00 0.00 WT1 +ATOM 23500 H2 TIP3W8143 37.177 52.603 66.333 0.00 0.00 WT1 +ATOM 23501 OH2 TIP3W8144 33.010 0.690 60.041 0.00 0.00 WT1 +ATOM 23502 H1 TIP3W8144 32.089 0.498 59.864 0.00 0.00 WT1 +ATOM 23503 H2 TIP3W8144 33.148 0.395 60.941 0.00 0.00 WT1 +ATOM 23504 OH2 TIP3W8145 19.700 59.595 40.959 0.00 0.00 WT1 +ATOM 23505 H1 TIP3W8145 20.507 59.204 40.624 0.00 0.00 WT1 +ATOM 23506 H2 TIP3W8145 19.508 59.102 41.757 0.00 0.00 WT1 +ATOM 23507 OH2 TIP3W8146 2.523 38.960 36.319 0.00 0.00 WT1 +ATOM 23508 H1 TIP3W8146 2.451 38.321 37.028 0.00 0.00 WT1 +ATOM 23509 H2 TIP3W8146 3.025 38.510 35.640 0.00 0.00 WT1 +ATOM 23510 OH2 TIP3W8147 8.332 59.320 39.830 0.00 0.00 WT1 +ATOM 23511 H1 TIP3W8147 7.380 59.286 39.927 0.00 0.00 WT1 +ATOM 23512 H2 TIP3W8147 8.609 58.404 39.856 0.00 0.00 WT1 +ATOM 23513 OH2 TIP3W8148 15.449 38.324 21.010 0.00 0.00 WT1 +ATOM 23514 H1 TIP3W8148 15.938 39.143 20.926 0.00 0.00 WT1 +ATOM 23515 H2 TIP3W8148 16.077 37.644 20.764 0.00 0.00 WT1 +ATOM 23516 OH2 TIP3W8149 66.783 51.417 12.274 0.00 0.00 WT1 +ATOM 23517 H1 TIP3W8149 66.332 52.227 12.037 0.00 0.00 WT1 +ATOM 23518 H2 TIP3W8149 67.130 51.084 11.446 0.00 0.00 WT1 +ATOM 23519 OH2 TIP3W8150 45.831 66.385 52.819 0.00 0.00 WT1 +ATOM 23520 H1 TIP3W8150 46.466 66.297 52.109 0.00 0.00 WT1 +ATOM 23521 H2 TIP3W8150 45.245 67.085 52.531 0.00 0.00 WT1 +ATOM 23522 OH2 TIP3W8151 49.314 25.462 62.821 0.00 0.00 WT1 +ATOM 23523 H1 TIP3W8151 49.189 24.616 62.391 0.00 0.00 WT1 +ATOM 23524 H2 TIP3W8151 50.144 25.787 62.472 0.00 0.00 WT1 +ATOM 23525 OH2 TIP3W8152 5.175 25.291 69.576 0.00 0.00 WT1 +ATOM 23526 H1 TIP3W8152 4.703 25.634 68.817 0.00 0.00 WT1 +ATOM 23527 H2 TIP3W8152 5.611 24.503 69.251 0.00 0.00 WT1 +ATOM 23528 OH2 TIP3W8153 33.171 5.006 66.791 0.00 0.00 WT1 +ATOM 23529 H1 TIP3W8153 32.497 4.918 66.118 0.00 0.00 WT1 +ATOM 23530 H2 TIP3W8153 33.307 5.950 66.873 0.00 0.00 WT1 +ATOM 23531 OH2 TIP3W8154 31.445 32.287 17.895 0.00 0.00 WT1 +ATOM 23532 H1 TIP3W8154 31.178 31.415 17.605 0.00 0.00 WT1 +ATOM 23533 H2 TIP3W8154 30.818 32.515 18.581 0.00 0.00 WT1 +ATOM 23534 OH2 TIP3W8155 2.209 23.754 46.320 0.00 0.00 WT1 +ATOM 23535 H1 TIP3W8155 2.965 24.148 46.755 0.00 0.00 WT1 +ATOM 23536 H2 TIP3W8155 2.542 22.935 45.954 0.00 0.00 WT1 +ATOM 23537 OH2 TIP3W8157 7.110 7.296 58.250 0.00 0.00 WT1 +ATOM 23538 H1 TIP3W8157 6.454 7.436 58.933 0.00 0.00 WT1 +ATOM 23539 H2 TIP3W8157 7.743 8.002 58.378 0.00 0.00 WT1 +ATOM 23540 OH2 TIP3W8158 39.938 4.183 6.083 0.00 0.00 WT1 +ATOM 23541 H1 TIP3W8158 39.217 4.700 5.727 0.00 0.00 WT1 +ATOM 23542 H2 TIP3W8158 39.670 3.982 6.980 0.00 0.00 WT1 +ATOM 23543 OH2 TIP3W8159 44.136 56.217 44.202 0.00 0.00 WT1 +ATOM 23544 H1 TIP3W8159 44.998 56.611 44.065 0.00 0.00 WT1 +ATOM 23545 H2 TIP3W8159 44.148 55.924 45.113 0.00 0.00 WT1 +ATOM 23546 OH2 TIP3W8160 7.847 65.737 10.373 0.00 0.00 WT1 +ATOM 23547 H1 TIP3W8160 8.561 66.273 10.025 0.00 0.00 WT1 +ATOM 23548 H2 TIP3W8160 8.256 65.211 11.060 0.00 0.00 WT1 +ATOM 23549 OH2 TIP3W8162 53.917 15.120 40.195 0.00 0.00 WT1 +ATOM 23550 H1 TIP3W8162 53.853 14.167 40.129 0.00 0.00 WT1 +ATOM 23551 H2 TIP3W8162 53.402 15.447 39.457 0.00 0.00 WT1 +ATOM 23552 OH2 TIP3W8163 35.973 50.370 6.281 0.00 0.00 WT1 +ATOM 23553 H1 TIP3W8163 35.385 50.684 6.967 0.00 0.00 WT1 +ATOM 23554 H2 TIP3W8163 36.774 50.881 6.398 0.00 0.00 WT1 +ATOM 23555 OH2 TIP3W8164 7.598 9.217 41.101 0.00 0.00 WT1 +ATOM 23556 H1 TIP3W8164 7.094 9.661 40.419 0.00 0.00 WT1 +ATOM 23557 H2 TIP3W8164 8.284 9.842 41.336 0.00 0.00 WT1 +ATOM 23558 OH2 TIP3W8165 56.788 68.723 62.412 0.00 0.00 WT1 +ATOM 23559 H1 TIP3W8165 57.050 68.986 63.294 0.00 0.00 WT1 +ATOM 23560 H2 TIP3W8165 57.372 69.212 61.832 0.00 0.00 WT1 +ATOM 23561 OH2 TIP3W8166 64.737 24.725 23.051 0.00 0.00 WT1 +ATOM 23562 H1 TIP3W8166 64.122 25.322 22.625 0.00 0.00 WT1 +ATOM 23563 H2 TIP3W8166 64.566 23.875 22.645 0.00 0.00 WT1 +ATOM 23564 OH2 TIP3W8167 60.993 65.898 25.648 0.00 0.00 WT1 +ATOM 23565 H1 TIP3W8167 60.953 66.738 25.191 0.00 0.00 WT1 +ATOM 23566 H2 TIP3W8167 60.540 66.054 26.477 0.00 0.00 WT1 +ATOM 23567 OH2 TIP3W8168 16.222 59.737 25.507 0.00 0.00 WT1 +ATOM 23568 H1 TIP3W8168 16.453 59.310 26.332 0.00 0.00 WT1 +ATOM 23569 H2 TIP3W8168 15.596 60.417 25.755 0.00 0.00 WT1 +ATOM 23570 OH2 TIP3W8169 63.159 65.739 32.309 0.00 0.00 WT1 +ATOM 23571 H1 TIP3W8169 63.316 66.119 31.445 0.00 0.00 WT1 +ATOM 23572 H2 TIP3W8169 62.557 66.350 32.734 0.00 0.00 WT1 +ATOM 23573 OH2 TIP3W8170 50.227 16.199 59.940 0.00 0.00 WT1 +ATOM 23574 H1 TIP3W8170 49.762 16.125 60.773 0.00 0.00 WT1 +ATOM 23575 H2 TIP3W8170 49.563 16.010 59.277 0.00 0.00 WT1 +ATOM 23576 OH2 TIP3W8171 7.380 63.004 24.556 0.00 0.00 WT1 +ATOM 23577 H1 TIP3W8171 8.234 62.648 24.313 0.00 0.00 WT1 +ATOM 23578 H2 TIP3W8171 6.838 62.234 24.727 0.00 0.00 WT1 +ATOM 23579 OH2 TIP3W8172 41.898 54.064 60.657 0.00 0.00 WT1 +ATOM 23580 H1 TIP3W8172 42.667 54.165 61.218 0.00 0.00 WT1 +ATOM 23581 H2 TIP3W8172 41.519 54.941 60.608 0.00 0.00 WT1 +ATOM 23582 OH2 TIP3W8173 2.707 6.760 20.348 0.00 0.00 WT1 +ATOM 23583 H1 TIP3W8173 2.833 7.403 21.045 0.00 0.00 WT1 +ATOM 23584 H2 TIP3W8173 1.823 6.421 20.492 0.00 0.00 WT1 +ATOM 23585 OH2 TIP3W8174 44.846 43.865 47.165 0.00 0.00 WT1 +ATOM 23586 H1 TIP3W8174 45.198 43.924 46.277 0.00 0.00 WT1 +ATOM 23587 H2 TIP3W8174 44.459 44.726 47.327 0.00 0.00 WT1 +ATOM 23588 OH2 TIP3W8175 19.253 54.154 57.129 0.00 0.00 WT1 +ATOM 23589 H1 TIP3W8175 19.271 53.757 56.258 0.00 0.00 WT1 +ATOM 23590 H2 TIP3W8175 18.332 54.124 57.387 0.00 0.00 WT1 +ATOM 23591 OH2 TIP3W8176 7.596 32.927 40.788 0.00 0.00 WT1 +ATOM 23592 H1 TIP3W8176 7.699 32.555 39.912 0.00 0.00 WT1 +ATOM 23593 H2 TIP3W8176 6.699 33.259 40.804 0.00 0.00 WT1 +ATOM 23594 OH2 TIP3W8177 5.779 13.753 6.375 0.00 0.00 WT1 +ATOM 23595 H1 TIP3W8177 5.129 13.294 5.843 0.00 0.00 WT1 +ATOM 23596 H2 TIP3W8177 6.263 14.293 5.750 0.00 0.00 WT1 +ATOM 23597 OH2 TIP3W8178 61.413 26.197 31.220 0.00 0.00 WT1 +ATOM 23598 H1 TIP3W8178 60.827 25.996 30.490 0.00 0.00 WT1 +ATOM 23599 H2 TIP3W8178 61.576 25.351 31.636 0.00 0.00 WT1 +ATOM 23600 OH2 TIP3W8179 26.428 53.588 9.385 0.00 0.00 WT1 +ATOM 23601 H1 TIP3W8179 26.943 53.731 8.591 0.00 0.00 WT1 +ATOM 23602 H2 TIP3W8179 25.754 52.960 9.123 0.00 0.00 WT1 +ATOM 23603 OH2 TIP3W8180 68.896 16.182 56.031 0.00 0.00 WT1 +ATOM 23604 H1 TIP3W8180 68.004 15.847 55.941 0.00 0.00 WT1 +ATOM 23605 H2 TIP3W8180 69.169 15.904 56.906 0.00 0.00 WT1 +ATOM 23606 OH2 TIP3W8181 12.103 41.128 67.316 0.00 0.00 WT1 +ATOM 23607 H1 TIP3W8181 12.108 42.007 67.694 0.00 0.00 WT1 +ATOM 23608 H2 TIP3W8181 12.895 41.094 66.779 0.00 0.00 WT1 +ATOM 23609 OH2 TIP3W8182 4.990 45.401 53.993 0.00 0.00 WT1 +ATOM 23610 H1 TIP3W8182 4.678 45.524 54.890 0.00 0.00 WT1 +ATOM 23611 H2 TIP3W8182 5.392 46.238 53.762 0.00 0.00 WT1 +ATOM 23612 OH2 TIP3W8183 47.425 16.426 10.430 0.00 0.00 WT1 +ATOM 23613 H1 TIP3W8183 47.903 15.735 10.891 0.00 0.00 WT1 +ATOM 23614 H2 TIP3W8183 46.564 16.441 10.848 0.00 0.00 WT1 +ATOM 23615 OH2 TIP3W8184 41.167 48.194 58.834 0.00 0.00 WT1 +ATOM 23616 H1 TIP3W8184 41.731 47.648 58.286 0.00 0.00 WT1 +ATOM 23617 H2 TIP3W8184 41.474 48.037 59.726 0.00 0.00 WT1 +ATOM 23618 OH2 TIP3W8186 6.557 11.646 8.288 0.00 0.00 WT1 +ATOM 23619 H1 TIP3W8186 6.140 12.431 7.930 0.00 0.00 WT1 +ATOM 23620 H2 TIP3W8186 6.390 11.694 9.229 0.00 0.00 WT1 +ATOM 23621 OH2 TIP3W8187 25.095 20.226 24.715 0.00 0.00 WT1 +ATOM 23622 H1 TIP3W8187 24.373 19.906 25.256 0.00 0.00 WT1 +ATOM 23623 H2 TIP3W8187 24.703 20.375 23.855 0.00 0.00 WT1 +ATOM 23624 OH2 TIP3W8188 54.065 42.931 46.363 0.00 0.00 WT1 +ATOM 23625 H1 TIP3W8188 54.979 42.772 46.129 0.00 0.00 WT1 +ATOM 23626 H2 TIP3W8188 53.697 43.380 45.602 0.00 0.00 WT1 +ATOM 23627 OH2 TIP3W8189 65.286 10.729 24.292 0.00 0.00 WT1 +ATOM 23628 H1 TIP3W8189 64.352 10.643 24.482 0.00 0.00 WT1 +ATOM 23629 H2 TIP3W8189 65.465 11.664 24.386 0.00 0.00 WT1 +ATOM 23630 OH2 TIP3W8190 58.898 15.586 23.953 0.00 0.00 WT1 +ATOM 23631 H1 TIP3W8190 58.716 15.404 24.875 0.00 0.00 WT1 +ATOM 23632 H2 TIP3W8190 58.074 15.397 23.503 0.00 0.00 WT1 +ATOM 23633 OH2 TIP3W8192 39.639 52.682 51.878 0.00 0.00 WT1 +ATOM 23634 H1 TIP3W8192 40.010 52.031 52.474 0.00 0.00 WT1 +ATOM 23635 H2 TIP3W8192 40.039 52.488 51.031 0.00 0.00 WT1 +ATOM 23636 OH2 TIP3W8193 65.207 45.276 47.821 0.00 0.00 WT1 +ATOM 23637 H1 TIP3W8193 65.559 46.069 47.416 0.00 0.00 WT1 +ATOM 23638 H2 TIP3W8193 65.981 44.777 48.083 0.00 0.00 WT1 +ATOM 23639 OH2 TIP3W8194 58.185 37.535 57.683 0.00 0.00 WT1 +ATOM 23640 H1 TIP3W8194 58.773 38.273 57.844 0.00 0.00 WT1 +ATOM 23641 H2 TIP3W8194 58.661 36.980 57.065 0.00 0.00 WT1 +ATOM 23642 OH2 TIP3W8195 7.501 40.546 61.852 0.00 0.00 WT1 +ATOM 23643 H1 TIP3W8195 7.587 39.825 62.476 0.00 0.00 WT1 +ATOM 23644 H2 TIP3W8195 7.796 41.318 62.334 0.00 0.00 WT1 +ATOM 23645 OH2 TIP3W8196 61.380 35.328 3.216 0.00 0.00 WT1 +ATOM 23646 H1 TIP3W8196 62.200 35.823 3.203 0.00 0.00 WT1 +ATOM 23647 H2 TIP3W8196 61.133 35.249 2.295 0.00 0.00 WT1 +ATOM 23648 OH2 TIP3W8197 71.127 49.414 67.419 0.00 0.00 WT1 +ATOM 23649 H1 TIP3W8197 71.185 48.991 68.276 0.00 0.00 WT1 +ATOM 23650 H2 TIP3W8197 70.189 49.446 67.230 0.00 0.00 WT1 +ATOM 23651 OH2 TIP3W8198 16.068 25.277 41.229 0.00 0.00 WT1 +ATOM 23652 H1 TIP3W8198 16.081 24.670 41.969 0.00 0.00 WT1 +ATOM 23653 H2 TIP3W8198 16.985 25.353 40.965 0.00 0.00 WT1 +ATOM 23654 OH2 TIP3W8199 53.276 32.244 16.199 0.00 0.00 WT1 +ATOM 23655 H1 TIP3W8199 52.473 31.820 15.895 0.00 0.00 WT1 +ATOM 23656 H2 TIP3W8199 53.867 32.208 15.447 0.00 0.00 WT1 +ATOM 23657 OH2 TIP3W8200 32.276 60.914 54.596 0.00 0.00 WT1 +ATOM 23658 H1 TIP3W8200 31.535 60.633 54.058 0.00 0.00 WT1 +ATOM 23659 H2 TIP3W8200 32.478 60.154 55.141 0.00 0.00 WT1 +ATOM 23660 OH2 TIP3W8201 28.135 20.403 0.686 0.00 0.00 WT1 +ATOM 23661 H1 TIP3W8201 28.057 19.814 1.437 0.00 0.00 WT1 +ATOM 23662 H2 TIP3W8201 28.359 19.828 -0.046 0.00 0.00 WT1 +ATOM 23663 OH2 TIP3W8202 37.295 43.573 20.870 0.00 0.00 WT1 +ATOM 23664 H1 TIP3W8202 38.106 44.072 20.966 0.00 0.00 WT1 +ATOM 23665 H2 TIP3W8202 36.603 44.193 21.098 0.00 0.00 WT1 +ATOM 23666 OH2 TIP3W8203 16.342 37.159 15.394 0.00 0.00 WT1 +ATOM 23667 H1 TIP3W8203 15.593 37.754 15.390 0.00 0.00 WT1 +ATOM 23668 H2 TIP3W8203 16.008 36.349 15.009 0.00 0.00 WT1 +ATOM 23669 OH2 TIP3W8204 43.660 27.330 3.743 0.00 0.00 WT1 +ATOM 23670 H1 TIP3W8204 43.880 26.555 3.226 0.00 0.00 WT1 +ATOM 23671 H2 TIP3W8204 42.767 27.169 4.049 0.00 0.00 WT1 +ATOM 23672 OH2 TIP3W8205 63.451 38.059 60.808 0.00 0.00 WT1 +ATOM 23673 H1 TIP3W8205 62.589 38.044 61.223 0.00 0.00 WT1 +ATOM 23674 H2 TIP3W8205 63.542 37.193 60.411 0.00 0.00 WT1 +ATOM 23675 OH2 TIP3W8206 45.090 45.084 50.823 0.00 0.00 WT1 +ATOM 23676 H1 TIP3W8206 45.722 45.592 51.333 0.00 0.00 WT1 +ATOM 23677 H2 TIP3W8206 44.253 45.233 51.262 0.00 0.00 WT1 +ATOM 23678 OH2 TIP3W8207 12.973 6.370 58.414 0.00 0.00 WT1 +ATOM 23679 H1 TIP3W8207 12.942 6.115 57.492 0.00 0.00 WT1 +ATOM 23680 H2 TIP3W8207 12.134 6.805 58.571 0.00 0.00 WT1 +ATOM 23681 OH2 TIP3W8208 59.615 25.442 41.391 0.00 0.00 WT1 +ATOM 23682 H1 TIP3W8208 59.734 24.670 40.838 0.00 0.00 WT1 +ATOM 23683 H2 TIP3W8208 59.193 26.084 40.819 0.00 0.00 WT1 +ATOM 23684 OH2 TIP3W8209 57.558 61.536 25.997 0.00 0.00 WT1 +ATOM 23685 H1 TIP3W8209 57.568 61.306 26.926 0.00 0.00 WT1 +ATOM 23686 H2 TIP3W8209 56.945 62.269 25.939 0.00 0.00 WT1 +ATOM 23687 OH2 TIP3W8210 42.892 54.381 39.648 0.00 0.00 WT1 +ATOM 23688 H1 TIP3W8210 42.085 54.864 39.829 0.00 0.00 WT1 +ATOM 23689 H2 TIP3W8210 43.083 53.919 40.465 0.00 0.00 WT1 +ATOM 23690 OH2 TIP3W8211 64.618 50.576 22.298 0.00 0.00 WT1 +ATOM 23691 H1 TIP3W8211 64.212 49.723 22.457 0.00 0.00 WT1 +ATOM 23692 H2 TIP3W8211 63.899 51.131 21.997 0.00 0.00 WT1 +ATOM 23693 OH2 TIP3W8212 45.714 41.749 16.269 0.00 0.00 WT1 +ATOM 23694 H1 TIP3W8212 46.008 41.981 17.150 0.00 0.00 WT1 +ATOM 23695 H2 TIP3W8212 46.343 42.174 15.686 0.00 0.00 WT1 +ATOM 23696 OH2 TIP3W8213 14.822 13.274 23.239 0.00 0.00 WT1 +ATOM 23697 H1 TIP3W8213 14.648 13.012 24.144 0.00 0.00 WT1 +ATOM 23698 H2 TIP3W8213 14.171 12.798 22.723 0.00 0.00 WT1 +ATOM 23699 OH2 TIP3W8214 13.937 49.221 7.863 0.00 0.00 WT1 +ATOM 23700 H1 TIP3W8214 14.122 48.339 8.187 0.00 0.00 WT1 +ATOM 23701 H2 TIP3W8214 14.327 49.242 6.989 0.00 0.00 WT1 +ATOM 23702 OH2 TIP3W8215 64.245 37.297 38.101 0.00 0.00 WT1 +ATOM 23703 H1 TIP3W8215 65.191 37.381 37.978 0.00 0.00 WT1 +ATOM 23704 H2 TIP3W8215 63.866 37.663 37.302 0.00 0.00 WT1 +ATOM 23705 OH2 TIP3W8216 13.665 5.253 19.648 0.00 0.00 WT1 +ATOM 23706 H1 TIP3W8216 13.644 6.026 19.083 0.00 0.00 WT1 +ATOM 23707 H2 TIP3W8216 12.828 5.272 20.111 0.00 0.00 WT1 +ATOM 23708 OH2 TIP3W8217 30.847 59.491 18.002 0.00 0.00 WT1 +ATOM 23709 H1 TIP3W8217 31.135 58.639 17.674 0.00 0.00 WT1 +ATOM 23710 H2 TIP3W8217 29.970 59.605 17.636 0.00 0.00 WT1 +ATOM 23711 OH2 TIP3W8218 32.370 6.693 0.940 0.00 0.00 WT1 +ATOM 23712 H1 TIP3W8218 31.736 6.968 0.277 0.00 0.00 WT1 +ATOM 23713 H2 TIP3W8218 31.878 6.703 1.761 0.00 0.00 WT1 +ATOM 23714 OH2 TIP3W8219 49.155 60.923 0.023 0.00 0.00 WT1 +ATOM 23715 H1 TIP3W8219 49.142 60.585 0.918 0.00 0.00 WT1 +ATOM 23716 H2 TIP3W8219 49.794 61.635 0.045 0.00 0.00 WT1 +ATOM 23717 OH2 TIP3W8220 52.493 25.366 48.808 0.00 0.00 WT1 +ATOM 23718 H1 TIP3W8220 52.165 25.832 48.039 0.00 0.00 WT1 +ATOM 23719 H2 TIP3W8220 53.330 24.997 48.526 0.00 0.00 WT1 +ATOM 23720 OH2 TIP3W8221 63.231 21.031 43.392 0.00 0.00 WT1 +ATOM 23721 H1 TIP3W8221 62.453 21.527 43.649 0.00 0.00 WT1 +ATOM 23722 H2 TIP3W8221 62.884 20.227 43.004 0.00 0.00 WT1 +ATOM 23723 OH2 TIP3W8222 63.788 60.390 30.223 0.00 0.00 WT1 +ATOM 23724 H1 TIP3W8222 63.769 60.000 31.097 0.00 0.00 WT1 +ATOM 23725 H2 TIP3W8222 63.305 59.772 29.674 0.00 0.00 WT1 +ATOM 23726 OH2 TIP3W8223 48.105 18.279 52.599 0.00 0.00 WT1 +ATOM 23727 H1 TIP3W8223 47.889 19.140 52.243 0.00 0.00 WT1 +ATOM 23728 H2 TIP3W8223 47.312 17.759 52.468 0.00 0.00 WT1 +ATOM 23729 OH2 TIP3W8224 12.245 60.050 10.990 0.00 0.00 WT1 +ATOM 23730 H1 TIP3W8224 11.526 60.325 10.422 0.00 0.00 WT1 +ATOM 23731 H2 TIP3W8224 12.859 60.785 10.972 0.00 0.00 WT1 +ATOM 23732 OH2 TIP3W8225 13.695 10.348 63.064 0.00 0.00 WT1 +ATOM 23733 H1 TIP3W8225 14.289 10.368 62.313 0.00 0.00 WT1 +ATOM 23734 H2 TIP3W8225 13.129 9.594 62.902 0.00 0.00 WT1 +ATOM 23735 OH2 TIP3W8226 65.540 21.697 8.175 0.00 0.00 WT1 +ATOM 23736 H1 TIP3W8226 64.664 22.076 8.252 0.00 0.00 WT1 +ATOM 23737 H2 TIP3W8226 65.538 21.258 7.325 0.00 0.00 WT1 +ATOM 23738 OH2 TIP3W8227 50.029 7.174 53.675 0.00 0.00 WT1 +ATOM 23739 H1 TIP3W8227 49.499 6.377 53.654 0.00 0.00 WT1 +ATOM 23740 H2 TIP3W8227 50.322 7.243 54.583 0.00 0.00 WT1 +ATOM 23741 OH2 TIP3W8229 41.657 65.510 14.379 0.00 0.00 WT1 +ATOM 23742 H1 TIP3W8229 40.992 64.826 14.464 0.00 0.00 WT1 +ATOM 23743 H2 TIP3W8229 42.489 65.036 14.372 0.00 0.00 WT1 +ATOM 23744 OH2 TIP3W8230 66.494 67.892 52.904 0.00 0.00 WT1 +ATOM 23745 H1 TIP3W8230 67.085 67.937 52.153 0.00 0.00 WT1 +ATOM 23746 H2 TIP3W8230 67.073 67.912 53.666 0.00 0.00 WT1 +ATOM 23747 OH2 TIP3W8231 40.882 13.074 25.137 0.00 0.00 WT1 +ATOM 23748 H1 TIP3W8231 40.454 12.293 24.785 0.00 0.00 WT1 +ATOM 23749 H2 TIP3W8231 41.052 13.621 24.369 0.00 0.00 WT1 +ATOM 23750 OH2 TIP3W8232 43.087 34.264 13.319 0.00 0.00 WT1 +ATOM 23751 H1 TIP3W8232 42.816 33.370 13.111 0.00 0.00 WT1 +ATOM 23752 H2 TIP3W8232 42.918 34.354 14.257 0.00 0.00 WT1 +ATOM 23753 OH2 TIP3W8233 53.844 58.986 5.329 0.00 0.00 WT1 +ATOM 23754 H1 TIP3W8233 54.071 59.401 6.162 0.00 0.00 WT1 +ATOM 23755 H2 TIP3W8233 53.904 59.692 4.685 0.00 0.00 WT1 +ATOM 23756 OH2 TIP3W8234 64.351 17.726 31.695 0.00 0.00 WT1 +ATOM 23757 H1 TIP3W8234 63.587 17.415 31.209 0.00 0.00 WT1 +ATOM 23758 H2 TIP3W8234 64.898 16.949 31.806 0.00 0.00 WT1 +ATOM 23759 OH2 TIP3W8235 50.531 19.237 38.666 0.00 0.00 WT1 +ATOM 23760 H1 TIP3W8235 50.574 18.290 38.535 0.00 0.00 WT1 +ATOM 23761 H2 TIP3W8235 49.777 19.517 38.148 0.00 0.00 WT1 +ATOM 23762 OH2 TIP3W8236 3.895 27.107 59.370 0.00 0.00 WT1 +ATOM 23763 H1 TIP3W8236 4.023 27.237 58.431 0.00 0.00 WT1 +ATOM 23764 H2 TIP3W8236 2.944 27.067 59.480 0.00 0.00 WT1 +ATOM 23765 OH2 TIP3W8237 12.140 14.235 69.187 0.00 0.00 WT1 +ATOM 23766 H1 TIP3W8237 11.301 13.942 69.542 0.00 0.00 WT1 +ATOM 23767 H2 TIP3W8237 12.563 14.690 69.915 0.00 0.00 WT1 +ATOM 23768 OH2 TIP3W8238 18.362 61.525 57.798 0.00 0.00 WT1 +ATOM 23769 H1 TIP3W8238 19.308 61.627 57.903 0.00 0.00 WT1 +ATOM 23770 H2 TIP3W8238 18.069 62.364 57.440 0.00 0.00 WT1 +ATOM 23771 OH2 TIP3W8239 62.806 28.100 65.770 0.00 0.00 WT1 +ATOM 23772 H1 TIP3W8239 62.000 28.335 65.310 0.00 0.00 WT1 +ATOM 23773 H2 TIP3W8239 63.158 28.935 66.078 0.00 0.00 WT1 +ATOM 23774 OH2 TIP3W8240 13.733 18.281 40.105 0.00 0.00 WT1 +ATOM 23775 H1 TIP3W8240 13.912 19.211 40.242 0.00 0.00 WT1 +ATOM 23776 H2 TIP3W8240 14.178 18.070 39.284 0.00 0.00 WT1 +ATOM 23777 OH2 TIP3W8241 52.180 62.703 53.173 0.00 0.00 WT1 +ATOM 23778 H1 TIP3W8241 51.679 63.515 53.246 0.00 0.00 WT1 +ATOM 23779 H2 TIP3W8241 53.021 62.903 53.584 0.00 0.00 WT1 +ATOM 23780 OH2 TIP3W8242 24.781 59.202 16.253 0.00 0.00 WT1 +ATOM 23781 H1 TIP3W8242 24.460 59.808 15.585 0.00 0.00 WT1 +ATOM 23782 H2 TIP3W8242 24.260 59.402 17.030 0.00 0.00 WT1 +ATOM 23783 OH2 TIP3W8244 58.202 48.611 7.988 0.00 0.00 WT1 +ATOM 23784 H1 TIP3W8244 58.126 49.422 7.486 0.00 0.00 WT1 +ATOM 23785 H2 TIP3W8244 57.330 48.217 7.943 0.00 0.00 WT1 +ATOM 23786 OH2 TIP3W8245 34.756 70.210 39.297 0.00 0.00 WT1 +ATOM 23787 H1 TIP3W8245 35.608 69.778 39.362 0.00 0.00 WT1 +ATOM 23788 H2 TIP3W8245 34.838 70.988 39.850 0.00 0.00 WT1 +ATOM 23789 OH2 TIP3W8246 20.713 67.363 12.562 0.00 0.00 WT1 +ATOM 23790 H1 TIP3W8246 20.368 68.203 12.865 0.00 0.00 WT1 +ATOM 23791 H2 TIP3W8246 21.655 67.418 12.723 0.00 0.00 WT1 +ATOM 23792 OH2 TIP3W8247 6.465 27.696 30.259 0.00 0.00 WT1 +ATOM 23793 H1 TIP3W8247 5.889 27.003 30.582 0.00 0.00 WT1 +ATOM 23794 H2 TIP3W8247 6.326 28.425 30.863 0.00 0.00 WT1 +ATOM 23795 OH2 TIP3W8248 49.700 68.225 2.310 0.00 0.00 WT1 +ATOM 23796 H1 TIP3W8248 48.867 67.776 2.170 0.00 0.00 WT1 +ATOM 23797 H2 TIP3W8248 49.520 69.139 2.092 0.00 0.00 WT1 +ATOM 23798 OH2 TIP3W8250 9.113 28.961 18.925 0.00 0.00 WT1 +ATOM 23799 H1 TIP3W8250 8.487 28.551 19.523 0.00 0.00 WT1 +ATOM 23800 H2 TIP3W8250 9.584 29.593 19.468 0.00 0.00 WT1 +ATOM 23801 OH2 TIP3W8251 53.990 41.086 40.702 0.00 0.00 WT1 +ATOM 23802 H1 TIP3W8251 53.087 41.395 40.763 0.00 0.00 WT1 +ATOM 23803 H2 TIP3W8251 54.318 41.123 41.601 0.00 0.00 WT1 +ATOM 23804 OH2 TIP3W8252 23.966 69.310 44.654 0.00 0.00 WT1 +ATOM 23805 H1 TIP3W8252 24.282 68.887 45.452 0.00 0.00 WT1 +ATOM 23806 H2 TIP3W8252 24.377 70.174 44.661 0.00 0.00 WT1 +ATOM 23807 OH2 TIP3W8253 12.557 38.355 41.369 0.00 0.00 WT1 +ATOM 23808 H1 TIP3W8253 11.608 38.367 41.239 0.00 0.00 WT1 +ATOM 23809 H2 TIP3W8253 12.801 39.277 41.441 0.00 0.00 WT1 +ATOM 23810 OH2 TIP3W8254 40.784 4.121 56.482 0.00 0.00 WT1 +ATOM 23811 H1 TIP3W8254 40.220 4.724 55.998 0.00 0.00 WT1 +ATOM 23812 H2 TIP3W8254 41.644 4.218 56.074 0.00 0.00 WT1 +ATOM 23813 OH2 TIP3W8255 50.095 6.256 26.419 0.00 0.00 WT1 +ATOM 23814 H1 TIP3W8255 49.589 5.871 27.134 0.00 0.00 WT1 +ATOM 23815 H2 TIP3W8255 49.648 5.967 25.624 0.00 0.00 WT1 +ATOM 23816 OH2 TIP3W8256 35.236 46.896 25.274 0.00 0.00 WT1 +ATOM 23817 H1 TIP3W8256 34.457 47.399 25.035 0.00 0.00 WT1 +ATOM 23818 H2 TIP3W8256 35.109 46.044 24.855 0.00 0.00 WT1 +ATOM 23819 OH2 TIP3W8257 24.227 57.221 26.206 0.00 0.00 WT1 +ATOM 23820 H1 TIP3W8257 25.136 57.258 25.909 0.00 0.00 WT1 +ATOM 23821 H2 TIP3W8257 23.761 57.827 25.630 0.00 0.00 WT1 +ATOM 23822 OH2 TIP3W8258 43.069 31.974 52.204 0.00 0.00 WT1 +ATOM 23823 H1 TIP3W8258 43.665 31.805 52.934 0.00 0.00 WT1 +ATOM 23824 H2 TIP3W8258 42.317 31.406 52.372 0.00 0.00 WT1 +ATOM 23825 OH2 TIP3W8259 63.736 70.144 8.531 0.00 0.00 WT1 +ATOM 23826 H1 TIP3W8259 63.408 69.747 7.725 0.00 0.00 WT1 +ATOM 23827 H2 TIP3W8259 64.120 70.975 8.251 0.00 0.00 WT1 +ATOM 23828 OH2 TIP3W8260 59.645 28.331 7.300 0.00 0.00 WT1 +ATOM 23829 H1 TIP3W8260 59.847 27.401 7.202 0.00 0.00 WT1 +ATOM 23830 H2 TIP3W8260 59.249 28.400 8.169 0.00 0.00 WT1 +ATOM 23831 OH2 TIP3W8261 66.914 10.783 18.876 0.00 0.00 WT1 +ATOM 23832 H1 TIP3W8261 66.056 10.374 18.763 0.00 0.00 WT1 +ATOM 23833 H2 TIP3W8261 66.872 11.191 19.741 0.00 0.00 WT1 +ATOM 23834 OH2 TIP3W8263 54.224 41.253 34.242 0.00 0.00 WT1 +ATOM 23835 H1 TIP3W8263 53.977 40.410 33.863 0.00 0.00 WT1 +ATOM 23836 H2 TIP3W8263 53.548 41.429 34.897 0.00 0.00 WT1 +ATOM 23837 OH2 TIP3W8264 30.036 68.557 30.176 0.00 0.00 WT1 +ATOM 23838 H1 TIP3W8264 30.346 68.777 31.054 0.00 0.00 WT1 +ATOM 23839 H2 TIP3W8264 30.829 68.331 29.690 0.00 0.00 WT1 +ATOM 23840 OH2 TIP3W8265 53.929 50.475 24.259 0.00 0.00 WT1 +ATOM 23841 H1 TIP3W8265 53.946 51.277 24.781 0.00 0.00 WT1 +ATOM 23842 H2 TIP3W8265 54.811 50.407 23.894 0.00 0.00 WT1 +ATOM 23843 OH2 TIP3W8266 13.500 25.767 5.401 0.00 0.00 WT1 +ATOM 23844 H1 TIP3W8266 12.685 25.900 5.885 0.00 0.00 WT1 +ATOM 23845 H2 TIP3W8266 14.012 26.557 5.571 0.00 0.00 WT1 +ATOM 23846 OH2 TIP3W8267 36.798 63.067 49.703 0.00 0.00 WT1 +ATOM 23847 H1 TIP3W8267 37.190 62.215 49.510 0.00 0.00 WT1 +ATOM 23848 H2 TIP3W8267 37.358 63.697 49.250 0.00 0.00 WT1 +ATOM 23849 OH2 TIP3W8268 66.714 10.865 60.656 0.00 0.00 WT1 +ATOM 23850 H1 TIP3W8268 67.657 10.763 60.791 0.00 0.00 WT1 +ATOM 23851 H2 TIP3W8268 66.636 11.221 59.771 0.00 0.00 WT1 +ATOM 23852 OH2 TIP3W8269 58.177 28.815 4.982 0.00 0.00 WT1 +ATOM 23853 H1 TIP3W8269 58.029 29.739 4.779 0.00 0.00 WT1 +ATOM 23854 H2 TIP3W8269 58.692 28.826 5.788 0.00 0.00 WT1 +ATOM 23855 OH2 TIP3W8271 6.358 70.246 22.716 0.00 0.00 WT1 +ATOM 23856 H1 TIP3W8271 6.763 70.620 21.933 0.00 0.00 WT1 +ATOM 23857 H2 TIP3W8271 6.334 69.304 22.548 0.00 0.00 WT1 +ATOM 23858 OH2 TIP3W8272 28.533 24.005 66.197 0.00 0.00 WT1 +ATOM 23859 H1 TIP3W8272 27.582 24.102 66.247 0.00 0.00 WT1 +ATOM 23860 H2 TIP3W8272 28.723 23.977 65.259 0.00 0.00 WT1 +ATOM 23861 OH2 TIP3W8273 42.345 66.029 28.182 0.00 0.00 WT1 +ATOM 23862 H1 TIP3W8273 42.924 65.267 28.142 0.00 0.00 WT1 +ATOM 23863 H2 TIP3W8273 42.624 66.580 27.450 0.00 0.00 WT1 +ATOM 23864 OH2 TIP3W8274 42.644 52.425 22.670 0.00 0.00 WT1 +ATOM 23865 H1 TIP3W8274 41.775 52.132 22.395 0.00 0.00 WT1 +ATOM 23866 H2 TIP3W8274 42.736 53.297 22.284 0.00 0.00 WT1 +ATOM 23867 OH2 TIP3W8275 38.434 32.514 47.558 0.00 0.00 WT1 +ATOM 23868 H1 TIP3W8275 38.868 31.758 47.953 0.00 0.00 WT1 +ATOM 23869 H2 TIP3W8275 38.075 32.999 48.301 0.00 0.00 WT1 +ATOM 23870 OH2 TIP3W8276 11.075 34.611 6.587 0.00 0.00 WT1 +ATOM 23871 H1 TIP3W8276 10.819 35.403 6.115 0.00 0.00 WT1 +ATOM 23872 H2 TIP3W8276 11.958 34.797 6.906 0.00 0.00 WT1 +ATOM 23873 OH2 TIP3W8277 15.019 53.520 24.214 0.00 0.00 WT1 +ATOM 23874 H1 TIP3W8277 15.351 53.905 23.403 0.00 0.00 WT1 +ATOM 23875 H2 TIP3W8277 15.581 52.760 24.367 0.00 0.00 WT1 +ATOM 23876 OH2 TIP3W8278 3.997 52.965 65.138 0.00 0.00 WT1 +ATOM 23877 H1 TIP3W8278 3.726 52.839 64.228 0.00 0.00 WT1 +ATOM 23878 H2 TIP3W8278 4.941 52.807 65.132 0.00 0.00 WT1 +ATOM 23879 OH2 TIP3W8279 3.903 37.244 2.977 0.00 0.00 WT1 +ATOM 23880 H1 TIP3W8279 3.888 36.639 3.719 0.00 0.00 WT1 +ATOM 23881 H2 TIP3W8279 3.379 37.991 3.266 0.00 0.00 WT1 +ATOM 23882 OH2 TIP3W8280 48.731 22.025 6.684 0.00 0.00 WT1 +ATOM 23883 H1 TIP3W8280 47.973 21.639 6.246 0.00 0.00 WT1 +ATOM 23884 H2 TIP3W8280 48.412 22.257 7.556 0.00 0.00 WT1 +ATOM 23885 OH2 TIP3W8281 4.036 45.857 16.668 0.00 0.00 WT1 +ATOM 23886 H1 TIP3W8281 3.183 45.748 17.088 0.00 0.00 WT1 +ATOM 23887 H2 TIP3W8281 4.361 44.965 16.549 0.00 0.00 WT1 +ATOM 23888 OH2 TIP3W8282 69.612 32.993 53.681 0.00 0.00 WT1 +ATOM 23889 H1 TIP3W8282 70.472 32.594 53.554 0.00 0.00 WT1 +ATOM 23890 H2 TIP3W8282 69.018 32.457 53.154 0.00 0.00 WT1 +ATOM 23891 OH2 TIP3W8283 64.281 30.037 34.566 0.00 0.00 WT1 +ATOM 23892 H1 TIP3W8283 64.938 29.346 34.482 0.00 0.00 WT1 +ATOM 23893 H2 TIP3W8283 64.012 30.002 35.484 0.00 0.00 WT1 +ATOM 23894 OH2 TIP3W8285 11.213 17.959 33.606 0.00 0.00 WT1 +ATOM 23895 H1 TIP3W8285 10.357 17.548 33.727 0.00 0.00 WT1 +ATOM 23896 H2 TIP3W8285 11.704 17.728 34.395 0.00 0.00 WT1 +ATOM 23897 OH2 TIP3W8286 27.179 40.164 12.820 0.00 0.00 WT1 +ATOM 23898 H1 TIP3W8286 27.860 40.808 13.015 0.00 0.00 WT1 +ATOM 23899 H2 TIP3W8286 26.873 40.396 11.943 0.00 0.00 WT1 +ATOM 23900 OH2 TIP3W8287 56.615 14.154 43.765 0.00 0.00 WT1 +ATOM 23901 H1 TIP3W8287 56.600 13.328 43.281 0.00 0.00 WT1 +ATOM 23902 H2 TIP3W8287 57.534 14.420 43.757 0.00 0.00 WT1 +ATOM 23903 OH2 TIP3W8288 43.373 46.648 29.741 0.00 0.00 WT1 +ATOM 23904 H1 TIP3W8288 43.123 46.256 28.904 0.00 0.00 WT1 +ATOM 23905 H2 TIP3W8288 43.888 45.970 30.179 0.00 0.00 WT1 +ATOM 23906 OH2 TIP3W8289 4.509 65.176 56.467 0.00 0.00 WT1 +ATOM 23907 H1 TIP3W8289 4.616 64.587 57.215 0.00 0.00 WT1 +ATOM 23908 H2 TIP3W8289 5.346 65.636 56.402 0.00 0.00 WT1 +ATOM 23909 OH2 TIP3W8290 4.113 42.884 15.985 0.00 0.00 WT1 +ATOM 23910 H1 TIP3W8290 4.920 42.426 15.749 0.00 0.00 WT1 +ATOM 23911 H2 TIP3W8290 3.462 42.562 15.361 0.00 0.00 WT1 +ATOM 23912 OH2 TIP3W8291 27.875 62.548 18.822 0.00 0.00 WT1 +ATOM 23913 H1 TIP3W8291 27.444 62.384 17.983 0.00 0.00 WT1 +ATOM 23914 H2 TIP3W8291 28.070 61.676 19.165 0.00 0.00 WT1 +ATOM 23915 OH2 TIP3W8292 11.756 59.461 23.199 0.00 0.00 WT1 +ATOM 23916 H1 TIP3W8292 12.108 59.848 22.397 0.00 0.00 WT1 +ATOM 23917 H2 TIP3W8292 12.097 58.567 23.204 0.00 0.00 WT1 +ATOM 23918 OH2 TIP3W8293 35.804 54.604 28.022 0.00 0.00 WT1 +ATOM 23919 H1 TIP3W8293 35.341 55.434 28.131 0.00 0.00 WT1 +ATOM 23920 H2 TIP3W8293 35.397 54.200 27.256 0.00 0.00 WT1 +ATOM 23921 OH2 TIP3W8294 30.586 47.733 4.220 0.00 0.00 WT1 +ATOM 23922 H1 TIP3W8294 31.424 47.523 3.808 0.00 0.00 WT1 +ATOM 23923 H2 TIP3W8294 30.342 48.581 3.850 0.00 0.00 WT1 +ATOM 23924 OH2 TIP3W8295 4.837 53.368 3.531 0.00 0.00 WT1 +ATOM 23925 H1 TIP3W8295 5.490 54.044 3.350 0.00 0.00 WT1 +ATOM 23926 H2 TIP3W8295 4.053 53.662 3.068 0.00 0.00 WT1 +ATOM 23927 OH2 TIP3W8296 34.148 33.710 64.075 0.00 0.00 WT1 +ATOM 23928 H1 TIP3W8296 34.658 34.508 63.933 0.00 0.00 WT1 +ATOM 23929 H2 TIP3W8296 33.942 33.398 63.194 0.00 0.00 WT1 +ATOM 23930 OH2 TIP3W8297 3.109 36.457 44.859 0.00 0.00 WT1 +ATOM 23931 H1 TIP3W8297 3.796 37.030 44.520 0.00 0.00 WT1 +ATOM 23932 H2 TIP3W8297 2.303 36.785 44.459 0.00 0.00 WT1 +ATOM 23933 OH2 TIP3W8298 52.318 27.530 43.998 0.00 0.00 WT1 +ATOM 23934 H1 TIP3W8298 51.455 27.625 44.401 0.00 0.00 WT1 +ATOM 23935 H2 TIP3W8298 52.195 27.825 43.096 0.00 0.00 WT1 +ATOM 23936 OH2 TIP3W8299 16.775 57.494 63.262 0.00 0.00 WT1 +ATOM 23937 H1 TIP3W8299 16.532 56.654 63.651 0.00 0.00 WT1 +ATOM 23938 H2 TIP3W8299 16.793 57.326 62.320 0.00 0.00 WT1 +ATOM 23939 OH2 TIP3W8300 62.446 1.101 52.422 0.00 0.00 WT1 +ATOM 23940 H1 TIP3W8300 63.192 0.709 52.875 0.00 0.00 WT1 +ATOM 23941 H2 TIP3W8300 62.824 1.506 51.642 0.00 0.00 WT1 +ATOM 23942 OH2 TIP3W8301 15.082 4.868 26.878 0.00 0.00 WT1 +ATOM 23943 H1 TIP3W8301 15.669 4.150 26.641 0.00 0.00 WT1 +ATOM 23944 H2 TIP3W8301 15.560 5.660 26.632 0.00 0.00 WT1 +ATOM 23945 OH2 TIP3W8302 42.133 48.526 36.209 0.00 0.00 WT1 +ATOM 23946 H1 TIP3W8302 43.006 48.919 36.210 0.00 0.00 WT1 +ATOM 23947 H2 TIP3W8302 41.594 49.137 36.710 0.00 0.00 WT1 +ATOM 23948 OH2 TIP3W8303 7.675 24.772 17.231 0.00 0.00 WT1 +ATOM 23949 H1 TIP3W8303 6.845 24.298 17.283 0.00 0.00 WT1 +ATOM 23950 H2 TIP3W8303 8.285 24.146 16.840 0.00 0.00 WT1 +ATOM 23951 OH2 TIP3W8304 52.566 3.653 9.717 0.00 0.00 WT1 +ATOM 23952 H1 TIP3W8304 52.336 2.725 9.753 0.00 0.00 WT1 +ATOM 23953 H2 TIP3W8304 52.849 3.796 8.814 0.00 0.00 WT1 +ATOM 23954 OH2 TIP3W8305 50.846 68.931 38.697 0.00 0.00 WT1 +ATOM 23955 H1 TIP3W8305 50.892 68.182 38.102 0.00 0.00 WT1 +ATOM 23956 H2 TIP3W8305 50.476 68.574 39.504 0.00 0.00 WT1 +ATOM 23957 OH2 TIP3W8306 41.381 53.641 10.188 0.00 0.00 WT1 +ATOM 23958 H1 TIP3W8306 42.112 54.004 9.689 0.00 0.00 WT1 +ATOM 23959 H2 TIP3W8306 40.608 53.837 9.658 0.00 0.00 WT1 +ATOM 23960 OH2 TIP3W8307 66.486 26.573 61.764 0.00 0.00 WT1 +ATOM 23961 H1 TIP3W8307 65.534 26.577 61.656 0.00 0.00 WT1 +ATOM 23962 H2 TIP3W8307 66.750 25.683 61.530 0.00 0.00 WT1 +ATOM 23963 OH2 TIP3W8308 28.473 2.314 18.205 0.00 0.00 WT1 +ATOM 23964 H1 TIP3W8308 28.538 1.396 17.941 0.00 0.00 WT1 +ATOM 23965 H2 TIP3W8308 27.950 2.725 17.517 0.00 0.00 WT1 +ATOM 23966 OH2 TIP3W8309 36.182 15.540 28.114 0.00 0.00 WT1 +ATOM 23967 H1 TIP3W8309 35.318 15.686 27.729 0.00 0.00 WT1 +ATOM 23968 H2 TIP3W8309 36.130 14.664 28.497 0.00 0.00 WT1 +ATOM 23969 OH2 TIP3W8310 19.773 59.710 60.701 0.00 0.00 WT1 +ATOM 23970 H1 TIP3W8310 19.294 59.401 59.932 0.00 0.00 WT1 +ATOM 23971 H2 TIP3W8310 19.099 59.835 61.369 0.00 0.00 WT1 +ATOM 23972 OH2 TIP3W8311 10.110 69.524 36.782 0.00 0.00 WT1 +ATOM 23973 H1 TIP3W8311 9.330 69.771 37.280 0.00 0.00 WT1 +ATOM 23974 H2 TIP3W8311 10.119 70.125 36.037 0.00 0.00 WT1 +ATOM 23975 OH2 TIP3W8312 34.224 39.165 59.114 0.00 0.00 WT1 +ATOM 23976 H1 TIP3W8312 34.416 39.604 59.942 0.00 0.00 WT1 +ATOM 23977 H2 TIP3W8312 35.082 39.007 58.720 0.00 0.00 WT1 +ATOM 23978 OH2 TIP3W8313 57.428 3.801 11.519 0.00 0.00 WT1 +ATOM 23979 H1 TIP3W8313 57.190 4.569 11.001 0.00 0.00 WT1 +ATOM 23980 H2 TIP3W8313 57.228 3.057 10.951 0.00 0.00 WT1 +ATOM 23981 OH2 TIP3W8314 63.646 1.246 30.636 0.00 0.00 WT1 +ATOM 23982 H1 TIP3W8314 63.768 1.382 31.576 0.00 0.00 WT1 +ATOM 23983 H2 TIP3W8314 63.035 1.934 30.372 0.00 0.00 WT1 +ATOM 23984 OH2 TIP3W8315 32.613 7.889 29.762 0.00 0.00 WT1 +ATOM 23985 H1 TIP3W8315 33.524 8.029 30.018 0.00 0.00 WT1 +ATOM 23986 H2 TIP3W8315 32.650 7.179 29.121 0.00 0.00 WT1 +ATOM 23987 OH2 TIP3W8316 1.833 1.040 38.440 0.00 0.00 WT1 +ATOM 23988 H1 TIP3W8316 2.490 1.523 37.938 0.00 0.00 WT1 +ATOM 23989 H2 TIP3W8316 2.214 0.170 38.558 0.00 0.00 WT1 +ATOM 23990 OH2 TIP3W8317 12.139 4.259 34.460 0.00 0.00 WT1 +ATOM 23991 H1 TIP3W8317 11.626 3.451 34.462 0.00 0.00 WT1 +ATOM 23992 H2 TIP3W8317 12.436 4.353 33.555 0.00 0.00 WT1 +ATOM 23993 OH2 TIP3W8318 61.645 12.437 8.350 0.00 0.00 WT1 +ATOM 23994 H1 TIP3W8318 61.780 13.125 9.001 0.00 0.00 WT1 +ATOM 23995 H2 TIP3W8318 60.949 11.892 8.718 0.00 0.00 WT1 +ATOM 23996 OH2 TIP3W8319 47.472 24.342 34.469 0.00 0.00 WT1 +ATOM 23997 H1 TIP3W8319 48.123 24.556 33.801 0.00 0.00 WT1 +ATOM 23998 H2 TIP3W8319 47.093 25.186 34.713 0.00 0.00 WT1 +ATOM 23999 OH2 TIP3W8320 26.407 30.327 59.667 0.00 0.00 WT1 +ATOM 24000 H1 TIP3W8320 27.289 30.678 59.549 0.00 0.00 WT1 +ATOM 24001 H2 TIP3W8320 25.860 30.850 59.082 0.00 0.00 WT1 +ATOM 24002 OH2 TIP3W8321 29.487 16.654 30.680 0.00 0.00 WT1 +ATOM 24003 H1 TIP3W8321 29.082 17.049 31.452 0.00 0.00 WT1 +ATOM 24004 H2 TIP3W8321 28.751 16.330 30.162 0.00 0.00 WT1 +ATOM 24005 OH2 TIP3W8322 8.219 3.192 22.927 0.00 0.00 WT1 +ATOM 24006 H1 TIP3W8322 8.629 2.925 22.105 0.00 0.00 WT1 +ATOM 24007 H2 TIP3W8322 7.521 3.792 22.663 0.00 0.00 WT1 +ATOM 24008 OH2 TIP3W8323 27.401 45.362 20.015 0.00 0.00 WT1 +ATOM 24009 H1 TIP3W8323 28.161 44.940 19.613 0.00 0.00 WT1 +ATOM 24010 H2 TIP3W8323 27.742 46.183 20.369 0.00 0.00 WT1 +ATOM 24011 OH2 TIP3W8324 58.564 68.246 18.390 0.00 0.00 WT1 +ATOM 24012 H1 TIP3W8324 58.308 68.723 17.601 0.00 0.00 WT1 +ATOM 24013 H2 TIP3W8324 59.504 68.097 18.286 0.00 0.00 WT1 +ATOM 24014 OH2 TIP3W8325 5.353 42.982 4.543 0.00 0.00 WT1 +ATOM 24015 H1 TIP3W8325 4.947 43.849 4.558 0.00 0.00 WT1 +ATOM 24016 H2 TIP3W8325 5.624 42.860 3.633 0.00 0.00 WT1 +ATOM 24017 OH2 TIP3W8326 45.347 42.537 22.594 0.00 0.00 WT1 +ATOM 24018 H1 TIP3W8326 44.987 43.373 22.890 0.00 0.00 WT1 +ATOM 24019 H2 TIP3W8326 45.043 42.451 21.690 0.00 0.00 WT1 +ATOM 24020 OH2 TIP3W8327 34.308 23.131 61.851 0.00 0.00 WT1 +ATOM 24021 H1 TIP3W8327 33.970 22.240 61.756 0.00 0.00 WT1 +ATOM 24022 H2 TIP3W8327 34.106 23.554 61.016 0.00 0.00 WT1 +ATOM 24023 OH2 TIP3W8328 23.955 61.250 38.168 0.00 0.00 WT1 +ATOM 24024 H1 TIP3W8328 23.871 61.239 39.121 0.00 0.00 WT1 +ATOM 24025 H2 TIP3W8328 23.498 60.461 37.877 0.00 0.00 WT1 +ATOM 24026 OH2 TIP3W8329 53.569 26.155 36.446 0.00 0.00 WT1 +ATOM 24027 H1 TIP3W8329 52.874 26.742 36.150 0.00 0.00 WT1 +ATOM 24028 H2 TIP3W8329 53.292 25.287 36.154 0.00 0.00 WT1 +ATOM 24029 OH2 TIP3W8330 23.410 39.240 68.430 0.00 0.00 WT1 +ATOM 24030 H1 TIP3W8330 22.629 39.283 67.878 0.00 0.00 WT1 +ATOM 24031 H2 TIP3W8330 23.337 38.399 68.883 0.00 0.00 WT1 +ATOM 24032 OH2 TIP3W8331 6.368 17.092 52.892 0.00 0.00 WT1 +ATOM 24033 H1 TIP3W8331 6.886 16.299 52.752 0.00 0.00 WT1 +ATOM 24034 H2 TIP3W8331 6.997 17.733 53.224 0.00 0.00 WT1 +ATOM 24035 OH2 TIP3W8332 67.057 27.647 15.885 0.00 0.00 WT1 +ATOM 24036 H1 TIP3W8332 66.819 27.673 14.958 0.00 0.00 WT1 +ATOM 24037 H2 TIP3W8332 66.226 27.523 16.342 0.00 0.00 WT1 +ATOM 24038 OH2 TIP3W8334 39.214 5.565 42.620 0.00 0.00 WT1 +ATOM 24039 H1 TIP3W8334 40.003 5.706 42.097 0.00 0.00 WT1 +ATOM 24040 H2 TIP3W8334 39.510 5.643 43.527 0.00 0.00 WT1 +ATOM 24041 OH2 TIP3W8335 13.955 44.434 52.713 0.00 0.00 WT1 +ATOM 24042 H1 TIP3W8335 13.744 44.252 53.629 0.00 0.00 WT1 +ATOM 24043 H2 TIP3W8335 14.564 43.739 52.464 0.00 0.00 WT1 +ATOM 24044 OH2 TIP3W8336 11.556 10.276 56.132 0.00 0.00 WT1 +ATOM 24045 H1 TIP3W8336 12.403 10.295 56.577 0.00 0.00 WT1 +ATOM 24046 H2 TIP3W8336 11.746 9.906 55.269 0.00 0.00 WT1 +ATOM 24047 OH2 TIP3W8337 49.277 45.393 61.270 0.00 0.00 WT1 +ATOM 24048 H1 TIP3W8337 48.708 45.507 60.509 0.00 0.00 WT1 +ATOM 24049 H2 TIP3W8337 50.022 44.890 60.940 0.00 0.00 WT1 +ATOM 24050 OH2 TIP3W8338 50.261 1.162 58.401 0.00 0.00 WT1 +ATOM 24051 H1 TIP3W8338 51.106 0.947 58.007 0.00 0.00 WT1 +ATOM 24052 H2 TIP3W8338 50.175 0.551 59.133 0.00 0.00 WT1 +ATOM 24053 OH2 TIP3W8339 70.296 62.797 34.271 0.00 0.00 WT1 +ATOM 24054 H1 TIP3W8339 71.055 63.286 33.954 0.00 0.00 WT1 +ATOM 24055 H2 TIP3W8339 69.592 63.444 34.308 0.00 0.00 WT1 +ATOM 24056 OH2 TIP3W8340 49.320 62.901 32.649 0.00 0.00 WT1 +ATOM 24057 H1 TIP3W8340 49.876 62.304 33.149 0.00 0.00 WT1 +ATOM 24058 H2 TIP3W8340 48.643 63.175 33.268 0.00 0.00 WT1 +ATOM 24059 OH2 TIP3W8341 63.015 43.257 58.031 0.00 0.00 WT1 +ATOM 24060 H1 TIP3W8341 62.458 42.727 58.601 0.00 0.00 WT1 +ATOM 24061 H2 TIP3W8341 62.631 44.133 58.067 0.00 0.00 WT1 +ATOM 24062 OH2 TIP3W8342 49.307 49.829 19.224 0.00 0.00 WT1 +ATOM 24063 H1 TIP3W8342 48.791 49.162 18.770 0.00 0.00 WT1 +ATOM 24064 H2 TIP3W8342 50.051 49.350 19.587 0.00 0.00 WT1 +ATOM 24065 OH2 TIP3W8343 42.499 24.665 42.491 0.00 0.00 WT1 +ATOM 24066 H1 TIP3W8343 41.597 24.351 42.425 0.00 0.00 WT1 +ATOM 24067 H2 TIP3W8343 42.982 24.144 41.850 0.00 0.00 WT1 +ATOM 24068 OH2 TIP3W8344 9.270 60.406 16.479 0.00 0.00 WT1 +ATOM 24069 H1 TIP3W8344 8.709 59.635 16.397 0.00 0.00 WT1 +ATOM 24070 H2 TIP3W8344 9.648 60.336 17.355 0.00 0.00 WT1 +ATOM 24071 OH2 TIP3W8345 61.426 30.863 53.908 0.00 0.00 WT1 +ATOM 24072 H1 TIP3W8345 61.339 31.552 54.567 0.00 0.00 WT1 +ATOM 24073 H2 TIP3W8345 60.707 31.023 53.297 0.00 0.00 WT1 +ATOM 24074 OH2 TIP3W8346 29.631 61.397 10.786 0.00 0.00 WT1 +ATOM 24075 H1 TIP3W8346 28.783 60.969 10.676 0.00 0.00 WT1 +ATOM 24076 H2 TIP3W8346 29.416 62.313 10.963 0.00 0.00 WT1 +ATOM 24077 OH2 TIP3W8347 43.999 22.778 49.070 0.00 0.00 WT1 +ATOM 24078 H1 TIP3W8347 44.781 22.756 49.622 0.00 0.00 WT1 +ATOM 24079 H2 TIP3W8347 43.466 23.483 49.438 0.00 0.00 WT1 +ATOM 24080 OH2 TIP3W8348 36.343 39.884 68.118 0.00 0.00 WT1 +ATOM 24081 H1 TIP3W8348 36.784 39.216 68.643 0.00 0.00 WT1 +ATOM 24082 H2 TIP3W8348 36.672 40.715 68.461 0.00 0.00 WT1 +ATOM 24083 OH2 TIP3W8349 54.287 31.393 19.190 0.00 0.00 WT1 +ATOM 24084 H1 TIP3W8349 55.072 31.939 19.148 0.00 0.00 WT1 +ATOM 24085 H2 TIP3W8349 54.595 30.514 18.970 0.00 0.00 WT1 +ATOM 24086 OH2 TIP3W8350 31.130 6.310 37.954 0.00 0.00 WT1 +ATOM 24087 H1 TIP3W8350 30.610 5.507 37.958 0.00 0.00 WT1 +ATOM 24088 H2 TIP3W8350 30.854 6.780 38.741 0.00 0.00 WT1 +ATOM 24089 OH2 TIP3W8351 39.361 18.015 53.348 0.00 0.00 WT1 +ATOM 24090 H1 TIP3W8351 38.829 17.558 52.697 0.00 0.00 WT1 +ATOM 24091 H2 TIP3W8351 39.321 18.936 53.087 0.00 0.00 WT1 +ATOM 24092 OH2 TIP3W8352 19.135 29.014 69.716 0.00 0.00 WT1 +ATOM 24093 H1 TIP3W8352 18.832 28.482 70.452 0.00 0.00 WT1 +ATOM 24094 H2 TIP3W8352 18.549 28.783 68.995 0.00 0.00 WT1 +ATOM 24095 OH2 TIP3W8353 15.709 70.078 45.009 0.00 0.00 WT1 +ATOM 24096 H1 TIP3W8353 16.199 70.816 45.371 0.00 0.00 WT1 +ATOM 24097 H2 TIP3W8353 15.208 69.736 45.750 0.00 0.00 WT1 +ATOM 24098 OH2 TIP3W8354 21.070 64.114 26.073 0.00 0.00 WT1 +ATOM 24099 H1 TIP3W8354 21.170 64.896 26.617 0.00 0.00 WT1 +ATOM 24100 H2 TIP3W8354 20.582 63.501 26.623 0.00 0.00 WT1 +ATOM 24101 OH2 TIP3W8355 43.299 59.621 26.577 0.00 0.00 WT1 +ATOM 24102 H1 TIP3W8355 43.130 59.683 27.518 0.00 0.00 WT1 +ATOM 24103 H2 TIP3W8355 43.031 60.471 26.228 0.00 0.00 WT1 +ATOM 24104 OH2 TIP3W8356 49.301 30.016 30.819 0.00 0.00 WT1 +ATOM 24105 H1 TIP3W8356 49.837 30.555 30.238 0.00 0.00 WT1 +ATOM 24106 H2 TIP3W8356 48.460 30.470 30.861 0.00 0.00 WT1 +ATOM 24107 OH2 TIP3W8357 50.218 46.745 51.628 0.00 0.00 WT1 +ATOM 24108 H1 TIP3W8357 50.970 46.644 51.046 0.00 0.00 WT1 +ATOM 24109 H2 TIP3W8357 50.399 46.153 52.359 0.00 0.00 WT1 +ATOM 24110 OH2 TIP3W8358 10.404 26.809 63.462 0.00 0.00 WT1 +ATOM 24111 H1 TIP3W8358 9.547 26.984 63.851 0.00 0.00 WT1 +ATOM 24112 H2 TIP3W8358 10.244 26.099 62.839 0.00 0.00 WT1 +ATOM 24113 OH2 TIP3W8359 8.447 66.936 7.086 0.00 0.00 WT1 +ATOM 24114 H1 TIP3W8359 7.816 66.284 7.390 0.00 0.00 WT1 +ATOM 24115 H2 TIP3W8359 7.909 67.644 6.733 0.00 0.00 WT1 +ATOM 24116 OH2 TIP3W8360 8.961 45.098 63.992 0.00 0.00 WT1 +ATOM 24117 H1 TIP3W8360 8.286 45.611 63.548 0.00 0.00 WT1 +ATOM 24118 H2 TIP3W8360 8.681 45.074 64.906 0.00 0.00 WT1 +ATOM 24119 OH2 TIP3W8361 1.780 66.241 57.279 0.00 0.00 WT1 +ATOM 24120 H1 TIP3W8361 1.431 65.578 57.875 0.00 0.00 WT1 +ATOM 24121 H2 TIP3W8361 2.673 66.394 57.587 0.00 0.00 WT1 +ATOM 24122 OH2 TIP3W8362 65.923 57.783 69.527 0.00 0.00 WT1 +ATOM 24123 H1 TIP3W8362 66.544 58.176 68.914 0.00 0.00 WT1 +ATOM 24124 H2 TIP3W8362 66.222 58.071 70.389 0.00 0.00 WT1 +ATOM 24125 OH2 TIP3W8363 23.663 41.484 49.188 0.00 0.00 WT1 +ATOM 24126 H1 TIP3W8363 24.407 41.571 49.784 0.00 0.00 WT1 +ATOM 24127 H2 TIP3W8363 24.010 41.731 48.331 0.00 0.00 WT1 +ATOM 24128 OH2 TIP3W8364 60.767 14.449 22.347 0.00 0.00 WT1 +ATOM 24129 H1 TIP3W8364 61.374 13.848 22.779 0.00 0.00 WT1 +ATOM 24130 H2 TIP3W8364 60.325 14.901 23.066 0.00 0.00 WT1 +ATOM 24131 OH2 TIP3W8365 43.988 1.742 5.997 0.00 0.00 WT1 +ATOM 24132 H1 TIP3W8365 44.640 1.964 5.332 0.00 0.00 WT1 +ATOM 24133 H2 TIP3W8365 43.321 2.423 5.916 0.00 0.00 WT1 +ATOM 24134 OH2 TIP3W8366 47.157 63.048 41.240 0.00 0.00 WT1 +ATOM 24135 H1 TIP3W8366 47.838 62.711 40.658 0.00 0.00 WT1 +ATOM 24136 H2 TIP3W8366 46.395 62.496 41.063 0.00 0.00 WT1 +ATOM 24137 OH2 TIP3W8367 51.677 11.463 53.394 0.00 0.00 WT1 +ATOM 24138 H1 TIP3W8367 51.171 12.078 52.863 0.00 0.00 WT1 +ATOM 24139 H2 TIP3W8367 52.474 11.307 52.887 0.00 0.00 WT1 +ATOM 24140 OH2 TIP3W8368 62.165 24.120 5.627 0.00 0.00 WT1 +ATOM 24141 H1 TIP3W8368 61.605 24.800 5.254 0.00 0.00 WT1 +ATOM 24142 H2 TIP3W8368 61.861 23.309 5.220 0.00 0.00 WT1 +ATOM 24143 OH2 TIP3W8369 12.362 21.849 20.594 0.00 0.00 WT1 +ATOM 24144 H1 TIP3W8369 13.177 22.225 20.262 0.00 0.00 WT1 +ATOM 24145 H2 TIP3W8369 11.679 22.237 20.046 0.00 0.00 WT1 +ATOM 24146 OH2 TIP3W8370 23.661 49.599 4.559 0.00 0.00 WT1 +ATOM 24147 H1 TIP3W8370 23.819 49.392 3.638 0.00 0.00 WT1 +ATOM 24148 H2 TIP3W8370 23.061 48.916 4.860 0.00 0.00 WT1 +ATOM 24149 OH2 TIP3W8371 69.246 2.880 41.706 0.00 0.00 WT1 +ATOM 24150 H1 TIP3W8371 69.310 3.608 42.325 0.00 0.00 WT1 +ATOM 24151 H2 TIP3W8371 70.136 2.767 41.375 0.00 0.00 WT1 +ATOM 24152 OH2 TIP3W8372 53.719 52.885 25.611 0.00 0.00 WT1 +ATOM 24153 H1 TIP3W8372 53.682 53.825 25.434 0.00 0.00 WT1 +ATOM 24154 H2 TIP3W8372 53.220 52.774 26.421 0.00 0.00 WT1 +ATOM 24155 OH2 TIP3W8373 2.879 10.898 42.726 0.00 0.00 WT1 +ATOM 24156 H1 TIP3W8373 3.503 10.213 42.963 0.00 0.00 WT1 +ATOM 24157 H2 TIP3W8373 2.224 10.879 43.423 0.00 0.00 WT1 +ATOM 24158 OH2 TIP3W8374 69.699 8.902 28.301 0.00 0.00 WT1 +ATOM 24159 H1 TIP3W8374 68.865 8.434 28.322 0.00 0.00 WT1 +ATOM 24160 H2 TIP3W8374 70.239 8.461 28.957 0.00 0.00 WT1 +ATOM 24161 OH2 TIP3W8375 62.477 69.078 50.012 0.00 0.00 WT1 +ATOM 24162 H1 TIP3W8375 62.043 68.394 49.502 0.00 0.00 WT1 +ATOM 24163 H2 TIP3W8375 61.767 69.657 50.290 0.00 0.00 WT1 +ATOM 24164 OH2 TIP3W8376 14.222 69.269 47.369 0.00 0.00 WT1 +ATOM 24165 H1 TIP3W8376 14.892 69.519 48.005 0.00 0.00 WT1 +ATOM 24166 H2 TIP3W8376 13.396 69.543 47.769 0.00 0.00 WT1 +ATOM 24167 OH2 TIP3W8377 33.822 1.262 3.527 0.00 0.00 WT1 +ATOM 24168 H1 TIP3W8377 34.076 1.076 2.623 0.00 0.00 WT1 +ATOM 24169 H2 TIP3W8377 32.940 1.628 3.458 0.00 0.00 WT1 +ATOM 24170 OH2 TIP3W8378 65.783 54.669 43.966 0.00 0.00 WT1 +ATOM 24171 H1 TIP3W8378 66.663 54.949 43.715 0.00 0.00 WT1 +ATOM 24172 H2 TIP3W8378 65.203 55.123 43.354 0.00 0.00 WT1 +ATOM 24173 OH2 TIP3W8379 55.521 9.597 18.290 0.00 0.00 WT1 +ATOM 24174 H1 TIP3W8379 56.388 9.488 17.899 0.00 0.00 WT1 +ATOM 24175 H2 TIP3W8379 55.682 10.086 19.098 0.00 0.00 WT1 +ATOM 24176 OH2 TIP3W8380 52.717 11.403 63.474 0.00 0.00 WT1 +ATOM 24177 H1 TIP3W8380 53.586 11.050 63.668 0.00 0.00 WT1 +ATOM 24178 H2 TIP3W8380 52.362 10.814 62.808 0.00 0.00 WT1 +ATOM 24179 OH2 TIP3W8381 16.198 68.511 18.160 0.00 0.00 WT1 +ATOM 24180 H1 TIP3W8381 16.820 68.451 18.884 0.00 0.00 WT1 +ATOM 24181 H2 TIP3W8381 15.783 69.367 18.270 0.00 0.00 WT1 +ATOM 24182 OH2 TIP3W8382 27.096 40.692 19.104 0.00 0.00 WT1 +ATOM 24183 H1 TIP3W8382 26.540 41.406 18.791 0.00 0.00 WT1 +ATOM 24184 H2 TIP3W8382 26.616 39.896 18.876 0.00 0.00 WT1 +ATOM 24185 OH2 TIP3W8383 1.908 13.042 66.715 0.00 0.00 WT1 +ATOM 24186 H1 TIP3W8383 1.424 13.740 67.156 0.00 0.00 WT1 +ATOM 24187 H2 TIP3W8383 1.382 12.255 66.860 0.00 0.00 WT1 +ATOM 24188 OH2 TIP3W8384 35.764 58.854 2.604 0.00 0.00 WT1 +ATOM 24189 H1 TIP3W8384 34.810 58.811 2.539 0.00 0.00 WT1 +ATOM 24190 H2 TIP3W8384 36.010 58.054 3.067 0.00 0.00 WT1 +ATOM 24191 OH2 TIP3W8385 66.658 70.617 52.654 0.00 0.00 WT1 +ATOM 24192 H1 TIP3W8385 67.465 70.412 52.182 0.00 0.00 WT1 +ATOM 24193 H2 TIP3W8385 66.388 69.785 53.042 0.00 0.00 WT1 +ATOM 24194 OH2 TIP3W8386 41.154 31.382 2.776 0.00 0.00 WT1 +ATOM 24195 H1 TIP3W8386 41.817 30.696 2.854 0.00 0.00 WT1 +ATOM 24196 H2 TIP3W8386 40.381 31.019 3.208 0.00 0.00 WT1 +ATOM 24197 OH2 TIP3W8387 8.326 2.181 27.983 0.00 0.00 WT1 +ATOM 24198 H1 TIP3W8387 7.494 2.113 27.514 0.00 0.00 WT1 +ATOM 24199 H2 TIP3W8387 8.249 2.988 28.492 0.00 0.00 WT1 +ATOM 24200 OH2 TIP3W8388 38.679 50.078 17.073 0.00 0.00 WT1 +ATOM 24201 H1 TIP3W8388 37.791 49.737 17.180 0.00 0.00 WT1 +ATOM 24202 H2 TIP3W8388 39.235 49.299 17.052 0.00 0.00 WT1 +ATOM 24203 OH2 TIP3W8389 28.051 10.048 5.886 0.00 0.00 WT1 +ATOM 24204 H1 TIP3W8389 28.328 10.959 5.782 0.00 0.00 WT1 +ATOM 24205 H2 TIP3W8389 27.876 9.957 6.823 0.00 0.00 WT1 +ATOM 24206 OH2 TIP3W8390 43.053 16.356 33.923 0.00 0.00 WT1 +ATOM 24207 H1 TIP3W8390 42.196 16.725 34.137 0.00 0.00 WT1 +ATOM 24208 H2 TIP3W8390 43.371 16.895 33.199 0.00 0.00 WT1 +ATOM 24209 OH2 TIP3W8391 2.426 56.016 2.189 0.00 0.00 WT1 +ATOM 24210 H1 TIP3W8391 2.295 56.544 1.401 0.00 0.00 WT1 +ATOM 24211 H2 TIP3W8391 1.562 55.984 2.601 0.00 0.00 WT1 +ATOM 24212 OH2 TIP3W8392 16.211 38.168 47.164 0.00 0.00 WT1 +ATOM 24213 H1 TIP3W8392 15.468 37.609 46.937 0.00 0.00 WT1 +ATOM 24214 H2 TIP3W8392 16.981 37.626 46.990 0.00 0.00 WT1 +ATOM 24215 OH2 TIP3W8393 32.379 25.175 13.878 0.00 0.00 WT1 +ATOM 24216 H1 TIP3W8393 33.215 24.819 14.181 0.00 0.00 WT1 +ATOM 24217 H2 TIP3W8393 32.300 24.866 12.975 0.00 0.00 WT1 +ATOM 24218 OH2 TIP3W8394 30.847 51.666 19.842 0.00 0.00 WT1 +ATOM 24219 H1 TIP3W8394 30.414 52.381 19.377 0.00 0.00 WT1 +ATOM 24220 H2 TIP3W8394 30.162 51.289 20.394 0.00 0.00 WT1 +ATOM 24221 OH2 TIP3W8396 50.776 46.644 29.124 0.00 0.00 WT1 +ATOM 24222 H1 TIP3W8396 51.666 46.825 28.822 0.00 0.00 WT1 +ATOM 24223 H2 TIP3W8396 50.238 47.314 28.702 0.00 0.00 WT1 +ATOM 24224 OH2 TIP3W8397 36.110 64.656 8.488 0.00 0.00 WT1 +ATOM 24225 H1 TIP3W8397 35.934 63.920 9.073 0.00 0.00 WT1 +ATOM 24226 H2 TIP3W8397 35.363 64.671 7.890 0.00 0.00 WT1 +ATOM 24227 OH2 TIP3W8398 65.694 16.005 25.226 0.00 0.00 WT1 +ATOM 24228 H1 TIP3W8398 65.580 15.368 25.931 0.00 0.00 WT1 +ATOM 24229 H2 TIP3W8398 65.460 15.526 24.431 0.00 0.00 WT1 +ATOM 24230 OH2 TIP3W8399 65.943 56.413 21.673 0.00 0.00 WT1 +ATOM 24231 H1 TIP3W8399 66.739 56.930 21.799 0.00 0.00 WT1 +ATOM 24232 H2 TIP3W8399 65.684 56.589 20.768 0.00 0.00 WT1 +ATOM 24233 OH2 TIP3W8400 10.245 66.343 35.219 0.00 0.00 WT1 +ATOM 24234 H1 TIP3W8400 10.785 66.527 35.987 0.00 0.00 WT1 +ATOM 24235 H2 TIP3W8400 10.004 67.207 34.884 0.00 0.00 WT1 +ATOM 24236 OH2 TIP3W8401 38.590 9.985 17.309 0.00 0.00 WT1 +ATOM 24237 H1 TIP3W8401 38.233 10.344 18.121 0.00 0.00 WT1 +ATOM 24238 H2 TIP3W8401 39.248 9.352 17.595 0.00 0.00 WT1 +ATOM 24239 OH2 TIP3W8402 54.945 57.176 42.296 0.00 0.00 WT1 +ATOM 24240 H1 TIP3W8402 54.088 56.868 42.003 0.00 0.00 WT1 +ATOM 24241 H2 TIP3W8402 55.561 56.821 41.655 0.00 0.00 WT1 +ATOM 24242 OH2 TIP3W8403 59.645 27.745 60.943 0.00 0.00 WT1 +ATOM 24243 H1 TIP3W8403 59.177 28.535 60.671 0.00 0.00 WT1 +ATOM 24244 H2 TIP3W8403 59.635 27.181 60.170 0.00 0.00 WT1 +ATOM 24245 OH2 TIP3W8404 33.642 31.865 0.518 0.00 0.00 WT1 +ATOM 24246 H1 TIP3W8404 33.395 32.533 1.158 0.00 0.00 WT1 +ATOM 24247 H2 TIP3W8404 34.512 31.579 0.795 0.00 0.00 WT1 +ATOM 24248 OH2 TIP3W8405 44.267 1.128 29.772 0.00 0.00 WT1 +ATOM 24249 H1 TIP3W8405 44.806 0.344 29.669 0.00 0.00 WT1 +ATOM 24250 H2 TIP3W8405 43.572 1.029 29.121 0.00 0.00 WT1 +ATOM 24251 OH2 TIP3W8406 50.620 13.570 51.532 0.00 0.00 WT1 +ATOM 24252 H1 TIP3W8406 50.574 12.989 50.772 0.00 0.00 WT1 +ATOM 24253 H2 TIP3W8406 49.974 14.253 51.350 0.00 0.00 WT1 +ATOM 24254 OH2 TIP3W8407 19.193 55.453 2.881 0.00 0.00 WT1 +ATOM 24255 H1 TIP3W8407 19.067 54.632 3.357 0.00 0.00 WT1 +ATOM 24256 H2 TIP3W8407 18.408 55.966 3.075 0.00 0.00 WT1 +ATOM 24257 OH2 TIP3W8408 7.508 66.101 56.067 0.00 0.00 WT1 +ATOM 24258 H1 TIP3W8408 7.103 65.387 55.576 0.00 0.00 WT1 +ATOM 24259 H2 TIP3W8408 7.964 66.620 55.405 0.00 0.00 WT1 +ATOM 24260 OH2 TIP3W8409 11.239 68.414 21.621 0.00 0.00 WT1 +ATOM 24261 H1 TIP3W8409 11.102 69.311 21.928 0.00 0.00 WT1 +ATOM 24262 H2 TIP3W8409 10.568 67.901 22.072 0.00 0.00 WT1 +ATOM 24263 OH2 TIP3W8410 17.727 3.086 63.933 0.00 0.00 WT1 +ATOM 24264 H1 TIP3W8410 18.074 2.266 63.581 0.00 0.00 WT1 +ATOM 24265 H2 TIP3W8410 17.288 2.832 64.745 0.00 0.00 WT1 +ATOM 24266 OH2 TIP3W8411 40.712 68.107 62.018 0.00 0.00 WT1 +ATOM 24267 H1 TIP3W8411 41.009 67.731 62.846 0.00 0.00 WT1 +ATOM 24268 H2 TIP3W8411 41.428 67.937 61.406 0.00 0.00 WT1 +ATOM 24269 OH2 TIP3W8412 36.488 30.532 20.292 0.00 0.00 WT1 +ATOM 24270 H1 TIP3W8412 36.659 31.178 19.606 0.00 0.00 WT1 +ATOM 24271 H2 TIP3W8412 36.797 29.704 19.924 0.00 0.00 WT1 +ATOM 24272 OH2 TIP3W8413 62.807 36.381 44.599 0.00 0.00 WT1 +ATOM 24273 H1 TIP3W8413 62.630 37.216 45.031 0.00 0.00 WT1 +ATOM 24274 H2 TIP3W8413 62.893 35.752 45.316 0.00 0.00 WT1 +ATOM 24275 OH2 TIP3W8414 34.990 2.059 57.274 0.00 0.00 WT1 +ATOM 24276 H1 TIP3W8414 34.516 1.251 57.469 0.00 0.00 WT1 +ATOM 24277 H2 TIP3W8414 35.511 1.850 56.498 0.00 0.00 WT1 +ATOM 24278 OH2 TIP3W8415 38.208 54.450 69.480 0.00 0.00 WT1 +ATOM 24279 H1 TIP3W8415 38.852 54.220 68.810 0.00 0.00 WT1 +ATOM 24280 H2 TIP3W8415 38.121 53.659 70.011 0.00 0.00 WT1 +ATOM 24281 OH2 TIP3W8416 8.745 46.705 35.963 0.00 0.00 WT1 +ATOM 24282 H1 TIP3W8416 9.313 45.940 35.871 0.00 0.00 WT1 +ATOM 24283 H2 TIP3W8416 8.354 46.819 35.096 0.00 0.00 WT1 +ATOM 24284 OH2 TIP3W8417 4.151 4.600 59.236 0.00 0.00 WT1 +ATOM 24285 H1 TIP3W8417 4.921 4.249 59.684 0.00 0.00 WT1 +ATOM 24286 H2 TIP3W8417 3.414 4.118 59.613 0.00 0.00 WT1 +ATOM 24287 OH2 TIP3W8418 5.828 42.916 65.172 0.00 0.00 WT1 +ATOM 24288 H1 TIP3W8418 4.908 42.915 64.910 0.00 0.00 WT1 +ATOM 24289 H2 TIP3W8418 6.312 42.963 64.348 0.00 0.00 WT1 +ATOM 24290 OH2 TIP3W8419 54.714 22.108 9.020 0.00 0.00 WT1 +ATOM 24291 H1 TIP3W8419 54.691 21.673 9.872 0.00 0.00 WT1 +ATOM 24292 H2 TIP3W8419 55.644 22.260 8.852 0.00 0.00 WT1 +ATOM 24293 OH2 TIP3W8420 53.917 49.872 40.755 0.00 0.00 WT1 +ATOM 24294 H1 TIP3W8420 54.570 49.379 41.252 0.00 0.00 WT1 +ATOM 24295 H2 TIP3W8420 54.330 50.032 39.907 0.00 0.00 WT1 +ATOM 24296 OH2 TIP3W8422 44.079 21.695 27.172 0.00 0.00 WT1 +ATOM 24297 H1 TIP3W8422 44.885 21.419 26.736 0.00 0.00 WT1 +ATOM 24298 H2 TIP3W8422 43.434 21.031 26.928 0.00 0.00 WT1 +ATOM 24299 OH2 TIP3W8423 59.050 23.451 15.970 0.00 0.00 WT1 +ATOM 24300 H1 TIP3W8423 58.568 24.263 15.815 0.00 0.00 WT1 +ATOM 24301 H2 TIP3W8423 59.497 23.592 16.804 0.00 0.00 WT1 +ATOM 24302 OH2 TIP3W8424 52.794 2.314 5.155 0.00 0.00 WT1 +ATOM 24303 H1 TIP3W8424 53.339 1.536 5.032 0.00 0.00 WT1 +ATOM 24304 H2 TIP3W8424 53.349 3.043 4.879 0.00 0.00 WT1 +ATOM 24305 OH2 TIP3W8425 37.110 65.641 2.150 0.00 0.00 WT1 +ATOM 24306 H1 TIP3W8425 36.562 64.867 2.277 0.00 0.00 WT1 +ATOM 24307 H2 TIP3W8425 37.036 66.125 2.973 0.00 0.00 WT1 +ATOM 24308 OH2 TIP3W8426 21.302 52.009 60.493 0.00 0.00 WT1 +ATOM 24309 H1 TIP3W8426 21.233 52.960 60.418 0.00 0.00 WT1 +ATOM 24310 H2 TIP3W8426 22.234 51.847 60.642 0.00 0.00 WT1 +ATOM 24311 OH2 TIP3W8427 9.222 8.881 36.687 0.00 0.00 WT1 +ATOM 24312 H1 TIP3W8427 9.085 7.943 36.558 0.00 0.00 WT1 +ATOM 24313 H2 TIP3W8427 9.576 8.952 37.574 0.00 0.00 WT1 +ATOM 24314 OH2 TIP3W8428 54.105 50.073 32.212 0.00 0.00 WT1 +ATOM 24315 H1 TIP3W8428 54.619 49.269 32.135 0.00 0.00 WT1 +ATOM 24316 H2 TIP3W8428 54.750 50.753 32.403 0.00 0.00 WT1 +ATOM 24317 OH2 TIP3W8429 65.989 36.271 13.978 0.00 0.00 WT1 +ATOM 24318 H1 TIP3W8429 65.609 35.619 13.390 0.00 0.00 WT1 +ATOM 24319 H2 TIP3W8429 65.482 36.191 14.786 0.00 0.00 WT1 +ATOM 24320 OH2 TIP3W8430 8.279 16.345 44.799 0.00 0.00 WT1 +ATOM 24321 H1 TIP3W8430 8.449 17.285 44.737 0.00 0.00 WT1 +ATOM 24322 H2 TIP3W8430 7.337 16.261 44.652 0.00 0.00 WT1 +ATOM 24323 OH2 TIP3W8431 3.585 17.384 63.555 0.00 0.00 WT1 +ATOM 24324 H1 TIP3W8431 3.734 16.992 64.415 0.00 0.00 WT1 +ATOM 24325 H2 TIP3W8431 3.851 16.708 62.933 0.00 0.00 WT1 +ATOM 24326 OH2 TIP3W8432 68.085 19.175 3.032 0.00 0.00 WT1 +ATOM 24327 H1 TIP3W8432 67.808 18.577 3.726 0.00 0.00 WT1 +ATOM 24328 H2 TIP3W8432 67.288 19.347 2.531 0.00 0.00 WT1 +ATOM 24329 OH2 TIP3W8433 69.766 45.118 63.307 0.00 0.00 WT1 +ATOM 24330 H1 TIP3W8433 69.464 46.022 63.219 0.00 0.00 WT1 +ATOM 24331 H2 TIP3W8433 69.038 44.663 63.731 0.00 0.00 WT1 +ATOM 24332 OH2 TIP3W8434 40.892 29.711 12.859 0.00 0.00 WT1 +ATOM 24333 H1 TIP3W8434 40.382 28.912 12.994 0.00 0.00 WT1 +ATOM 24334 H2 TIP3W8434 40.350 30.246 12.278 0.00 0.00 WT1 +ATOM 24335 OH2 TIP3W8435 45.890 46.099 67.944 0.00 0.00 WT1 +ATOM 24336 H1 TIP3W8435 46.240 45.806 67.102 0.00 0.00 WT1 +ATOM 24337 H2 TIP3W8435 45.998 47.050 67.931 0.00 0.00 WT1 +ATOM 24338 OH2 TIP3W8436 64.919 46.110 60.881 0.00 0.00 WT1 +ATOM 24339 H1 TIP3W8436 64.183 46.051 60.271 0.00 0.00 WT1 +ATOM 24340 H2 TIP3W8436 65.299 46.973 60.716 0.00 0.00 WT1 +ATOM 24341 OH2 TIP3W8437 55.599 0.830 21.320 0.00 0.00 WT1 +ATOM 24342 H1 TIP3W8437 56.213 0.113 21.162 0.00 0.00 WT1 +ATOM 24343 H2 TIP3W8437 54.797 0.564 20.871 0.00 0.00 WT1 +ATOM 24344 OH2 TIP3W8438 32.005 26.741 45.321 0.00 0.00 WT1 +ATOM 24345 H1 TIP3W8438 32.578 26.135 44.852 0.00 0.00 WT1 +ATOM 24346 H2 TIP3W8438 31.464 27.138 44.638 0.00 0.00 WT1 +ATOM 24347 OH2 TIP3W8439 33.961 69.544 12.416 0.00 0.00 WT1 +ATOM 24348 H1 TIP3W8439 34.563 69.858 11.741 0.00 0.00 WT1 +ATOM 24349 H2 TIP3W8439 34.037 70.186 13.122 0.00 0.00 WT1 +ATOM 24350 OH2 TIP3W8441 46.396 3.215 28.853 0.00 0.00 WT1 +ATOM 24351 H1 TIP3W8441 45.562 2.794 29.062 0.00 0.00 WT1 +ATOM 24352 H2 TIP3W8441 46.541 3.830 29.571 0.00 0.00 WT1 +ATOM 24353 OH2 TIP3W8442 15.693 58.337 16.848 0.00 0.00 WT1 +ATOM 24354 H1 TIP3W8442 16.382 57.831 16.418 0.00 0.00 WT1 +ATOM 24355 H2 TIP3W8442 15.554 59.089 16.272 0.00 0.00 WT1 +ATOM 24356 OH2 TIP3W8443 17.851 50.186 49.193 0.00 0.00 WT1 +ATOM 24357 H1 TIP3W8443 18.661 50.601 48.897 0.00 0.00 WT1 +ATOM 24358 H2 TIP3W8443 17.344 50.900 49.581 0.00 0.00 WT1 +ATOM 24359 OH2 TIP3W8444 6.275 11.953 11.400 0.00 0.00 WT1 +ATOM 24360 H1 TIP3W8444 6.984 11.601 11.938 0.00 0.00 WT1 +ATOM 24361 H2 TIP3W8444 6.076 12.804 11.792 0.00 0.00 WT1 +ATOM 24362 OH2 TIP3W8445 32.849 24.955 64.005 0.00 0.00 WT1 +ATOM 24363 H1 TIP3W8445 32.471 24.349 64.641 0.00 0.00 WT1 +ATOM 24364 H2 TIP3W8445 33.068 24.407 63.251 0.00 0.00 WT1 +ATOM 24365 OH2 TIP3W8446 48.212 22.379 21.825 0.00 0.00 WT1 +ATOM 24366 H1 TIP3W8446 47.676 21.587 21.781 0.00 0.00 WT1 +ATOM 24367 H2 TIP3W8446 48.281 22.672 20.916 0.00 0.00 WT1 +ATOM 24368 OH2 TIP3W8448 13.091 48.433 18.299 0.00 0.00 WT1 +ATOM 24369 H1 TIP3W8448 12.603 47.680 18.635 0.00 0.00 WT1 +ATOM 24370 H2 TIP3W8448 12.471 48.884 17.726 0.00 0.00 WT1 +ATOM 24371 OH2 TIP3W8450 26.561 5.078 55.725 0.00 0.00 WT1 +ATOM 24372 H1 TIP3W8450 26.360 5.541 54.911 0.00 0.00 WT1 +ATOM 24373 H2 TIP3W8450 26.781 5.771 56.347 0.00 0.00 WT1 +ATOM 24374 OH2 TIP3W8451 35.921 36.736 60.609 0.00 0.00 WT1 +ATOM 24375 H1 TIP3W8451 36.152 36.668 59.683 0.00 0.00 WT1 +ATOM 24376 H2 TIP3W8451 35.924 37.676 60.790 0.00 0.00 WT1 +ATOM 24377 OH2 TIP3W8453 47.837 66.529 19.793 0.00 0.00 WT1 +ATOM 24378 H1 TIP3W8453 48.760 66.729 19.950 0.00 0.00 WT1 +ATOM 24379 H2 TIP3W8453 47.438 67.376 19.598 0.00 0.00 WT1 +ATOM 24380 OH2 TIP3W8454 69.637 65.768 2.045 0.00 0.00 WT1 +ATOM 24381 H1 TIP3W8454 68.794 66.215 1.974 0.00 0.00 WT1 +ATOM 24382 H2 TIP3W8454 69.516 64.950 1.563 0.00 0.00 WT1 +ATOM 24383 OH2 TIP3W8455 12.108 10.268 59.504 0.00 0.00 WT1 +ATOM 24384 H1 TIP3W8455 12.876 10.335 60.071 0.00 0.00 WT1 +ATOM 24385 H2 TIP3W8455 11.794 11.169 59.418 0.00 0.00 WT1 +ATOM 24386 OH2 TIP3W8456 53.312 3.384 23.416 0.00 0.00 WT1 +ATOM 24387 H1 TIP3W8456 53.805 3.585 24.212 0.00 0.00 WT1 +ATOM 24388 H2 TIP3W8456 52.396 3.391 23.694 0.00 0.00 WT1 +ATOM 24389 OH2 TIP3W8457 21.966 16.297 51.882 0.00 0.00 WT1 +ATOM 24390 H1 TIP3W8457 22.755 16.655 52.290 0.00 0.00 WT1 +ATOM 24391 H2 TIP3W8457 21.726 16.942 51.217 0.00 0.00 WT1 +ATOM 24392 OH2 TIP3W8458 20.658 42.651 34.132 0.00 0.00 WT1 +ATOM 24393 H1 TIP3W8458 21.198 42.615 34.921 0.00 0.00 WT1 +ATOM 24394 H2 TIP3W8458 21.221 42.301 33.440 0.00 0.00 WT1 +ATOM 24395 OH2 TIP3W8459 17.593 69.392 50.713 0.00 0.00 WT1 +ATOM 24396 H1 TIP3W8459 17.006 69.804 50.079 0.00 0.00 WT1 +ATOM 24397 H2 TIP3W8459 18.057 70.124 51.121 0.00 0.00 WT1 +ATOM 24398 OH2 TIP3W8460 15.280 40.572 1.225 0.00 0.00 WT1 +ATOM 24399 H1 TIP3W8460 14.425 40.796 1.594 0.00 0.00 WT1 +ATOM 24400 H2 TIP3W8460 15.247 39.623 1.104 0.00 0.00 WT1 +ATOM 24401 OH2 TIP3W8461 34.392 11.152 6.963 0.00 0.00 WT1 +ATOM 24402 H1 TIP3W8461 34.133 10.350 6.509 0.00 0.00 WT1 +ATOM 24403 H2 TIP3W8461 35.254 10.953 7.328 0.00 0.00 WT1 +ATOM 24404 OH2 TIP3W8462 31.454 23.417 19.260 0.00 0.00 WT1 +ATOM 24405 H1 TIP3W8462 31.345 22.725 18.608 0.00 0.00 WT1 +ATOM 24406 H2 TIP3W8462 30.598 23.843 19.304 0.00 0.00 WT1 +ATOM 24407 OH2 TIP3W8463 56.324 50.835 69.468 0.00 0.00 WT1 +ATOM 24408 H1 TIP3W8463 56.048 50.541 70.336 0.00 0.00 WT1 +ATOM 24409 H2 TIP3W8463 56.959 50.179 69.182 0.00 0.00 WT1 +ATOM 24410 OH2 TIP3W8464 47.040 10.335 8.551 0.00 0.00 WT1 +ATOM 24411 H1 TIP3W8464 47.203 10.208 7.616 0.00 0.00 WT1 +ATOM 24412 H2 TIP3W8464 47.823 9.989 8.980 0.00 0.00 WT1 +ATOM 24413 OH2 TIP3W8465 19.609 14.138 30.376 0.00 0.00 WT1 +ATOM 24414 H1 TIP3W8465 20.009 14.982 30.583 0.00 0.00 WT1 +ATOM 24415 H2 TIP3W8465 18.677 14.263 30.557 0.00 0.00 WT1 +ATOM 24416 OH2 TIP3W8466 62.116 5.927 56.578 0.00 0.00 WT1 +ATOM 24417 H1 TIP3W8466 61.995 6.271 57.463 0.00 0.00 WT1 +ATOM 24418 H2 TIP3W8466 61.584 5.132 56.554 0.00 0.00 WT1 +ATOM 24419 OH2 TIP3W8467 65.258 11.705 31.026 0.00 0.00 WT1 +ATOM 24420 H1 TIP3W8467 65.222 12.554 31.467 0.00 0.00 WT1 +ATOM 24421 H2 TIP3W8467 66.140 11.663 30.657 0.00 0.00 WT1 +ATOM 24422 OH2 TIP3W8468 9.083 23.209 54.406 0.00 0.00 WT1 +ATOM 24423 H1 TIP3W8468 9.783 22.561 54.322 0.00 0.00 WT1 +ATOM 24424 H2 TIP3W8468 8.700 23.039 55.266 0.00 0.00 WT1 +ATOM 24425 OH2 TIP3W8469 59.585 9.685 36.033 0.00 0.00 WT1 +ATOM 24426 H1 TIP3W8469 59.726 9.788 36.974 0.00 0.00 WT1 +ATOM 24427 H2 TIP3W8469 60.296 10.183 35.628 0.00 0.00 WT1 +ATOM 24428 OH2 TIP3W8470 26.503 56.661 46.618 0.00 0.00 WT1 +ATOM 24429 H1 TIP3W8470 27.135 56.441 45.933 0.00 0.00 WT1 +ATOM 24430 H2 TIP3W8470 26.628 55.985 47.285 0.00 0.00 WT1 +ATOM 24431 OH2 TIP3W8471 65.951 56.182 24.361 0.00 0.00 WT1 +ATOM 24432 H1 TIP3W8471 65.377 55.600 24.859 0.00 0.00 WT1 +ATOM 24433 H2 TIP3W8471 65.965 55.809 23.480 0.00 0.00 WT1 +ATOM 24434 OH2 TIP3W8472 9.744 21.278 67.891 0.00 0.00 WT1 +ATOM 24435 H1 TIP3W8472 9.931 20.972 67.004 0.00 0.00 WT1 +ATOM 24436 H2 TIP3W8472 10.028 22.192 67.895 0.00 0.00 WT1 +ATOM 24437 OH2 TIP3W8473 62.555 33.674 69.397 0.00 0.00 WT1 +ATOM 24438 H1 TIP3W8473 61.813 33.072 69.344 0.00 0.00 WT1 +ATOM 24439 H2 TIP3W8473 63.202 33.313 68.791 0.00 0.00 WT1 +ATOM 24440 OH2 TIP3W8474 10.674 48.051 54.640 0.00 0.00 WT1 +ATOM 24441 H1 TIP3W8474 10.955 48.418 53.801 0.00 0.00 WT1 +ATOM 24442 H2 TIP3W8474 10.137 47.295 54.403 0.00 0.00 WT1 +ATOM 24443 OH2 TIP3W8475 2.267 15.870 22.148 0.00 0.00 WT1 +ATOM 24444 H1 TIP3W8475 2.738 16.684 22.327 0.00 0.00 WT1 +ATOM 24445 H2 TIP3W8475 1.707 15.744 22.914 0.00 0.00 WT1 +ATOM 24446 OH2 TIP3W8476 39.546 20.303 51.583 0.00 0.00 WT1 +ATOM 24447 H1 TIP3W8476 40.347 20.174 51.076 0.00 0.00 WT1 +ATOM 24448 H2 TIP3W8476 38.907 20.623 50.945 0.00 0.00 WT1 +ATOM 24449 OH2 TIP3W8477 40.533 63.114 38.116 0.00 0.00 WT1 +ATOM 24450 H1 TIP3W8477 40.780 63.182 39.038 0.00 0.00 WT1 +ATOM 24451 H2 TIP3W8477 40.900 62.278 37.830 0.00 0.00 WT1 +ATOM 24452 OH2 TIP3W8478 67.235 40.487 57.665 0.00 0.00 WT1 +ATOM 24453 H1 TIP3W8478 67.886 40.739 58.319 0.00 0.00 WT1 +ATOM 24454 H2 TIP3W8478 67.628 40.732 56.827 0.00 0.00 WT1 +ATOM 24455 OH2 TIP3W8479 67.690 8.169 69.151 0.00 0.00 WT1 +ATOM 24456 H1 TIP3W8479 67.607 8.979 69.654 0.00 0.00 WT1 +ATOM 24457 H2 TIP3W8479 68.436 8.322 68.571 0.00 0.00 WT1 +ATOM 24458 OH2 TIP3W8480 60.224 40.680 45.117 0.00 0.00 WT1 +ATOM 24459 H1 TIP3W8480 59.680 41.351 44.705 0.00 0.00 WT1 +ATOM 24460 H2 TIP3W8480 60.035 40.758 46.052 0.00 0.00 WT1 +ATOM 24461 OH2 TIP3W8481 45.461 16.922 5.411 0.00 0.00 WT1 +ATOM 24462 H1 TIP3W8481 45.604 17.556 6.113 0.00 0.00 WT1 +ATOM 24463 H2 TIP3W8481 46.117 16.242 5.565 0.00 0.00 WT1 +ATOM 24464 OH2 TIP3W8482 46.385 13.749 50.137 0.00 0.00 WT1 +ATOM 24465 H1 TIP3W8482 46.854 13.378 49.390 0.00 0.00 WT1 +ATOM 24466 H2 TIP3W8482 47.000 14.377 50.517 0.00 0.00 WT1 +ATOM 24467 OH2 TIP3W8483 29.213 49.702 57.984 0.00 0.00 WT1 +ATOM 24468 H1 TIP3W8483 28.938 49.858 57.080 0.00 0.00 WT1 +ATOM 24469 H2 TIP3W8483 28.510 49.172 58.360 0.00 0.00 WT1 +ATOM 24470 OH2 TIP3W8484 20.959 33.923 60.454 0.00 0.00 WT1 +ATOM 24471 H1 TIP3W8484 21.646 33.263 60.550 0.00 0.00 WT1 +ATOM 24472 H2 TIP3W8484 20.150 33.460 60.672 0.00 0.00 WT1 +ATOM 24473 OH2 TIP3W8485 53.984 43.214 50.863 0.00 0.00 WT1 +ATOM 24474 H1 TIP3W8485 54.451 42.737 51.549 0.00 0.00 WT1 +ATOM 24475 H2 TIP3W8485 53.985 42.619 50.114 0.00 0.00 WT1 +ATOM 24476 OH2 TIP3W8486 17.697 57.028 31.395 0.00 0.00 WT1 +ATOM 24477 H1 TIP3W8486 18.244 56.395 30.931 0.00 0.00 WT1 +ATOM 24478 H2 TIP3W8486 17.930 57.873 31.010 0.00 0.00 WT1 +ATOM 24479 OH2 TIP3W8487 68.169 22.538 9.966 0.00 0.00 WT1 +ATOM 24480 H1 TIP3W8487 68.713 22.090 9.319 0.00 0.00 WT1 +ATOM 24481 H2 TIP3W8487 67.270 22.338 9.704 0.00 0.00 WT1 +ATOM 24482 OH2 TIP3W8488 63.499 46.492 44.645 0.00 0.00 WT1 +ATOM 24483 H1 TIP3W8488 64.357 46.751 44.982 0.00 0.00 WT1 +ATOM 24484 H2 TIP3W8488 63.619 46.438 43.697 0.00 0.00 WT1 +ATOM 24485 OH2 TIP3W8489 59.713 48.534 36.149 0.00 0.00 WT1 +ATOM 24486 H1 TIP3W8489 60.426 47.934 35.931 0.00 0.00 WT1 +ATOM 24487 H2 TIP3W8489 58.992 48.268 35.578 0.00 0.00 WT1 +ATOM 24488 OH2 TIP3W8490 22.254 47.006 38.806 0.00 0.00 WT1 +ATOM 24489 H1 TIP3W8490 21.966 47.919 38.791 0.00 0.00 WT1 +ATOM 24490 H2 TIP3W8490 22.382 46.810 39.734 0.00 0.00 WT1 +ATOM 24491 OH2 TIP3W8491 65.768 18.071 1.887 0.00 0.00 WT1 +ATOM 24492 H1 TIP3W8491 66.220 18.186 1.051 0.00 0.00 WT1 +ATOM 24493 H2 TIP3W8491 65.775 17.126 2.035 0.00 0.00 WT1 +ATOM 24494 OH2 TIP3W8492 38.029 26.963 45.387 0.00 0.00 WT1 +ATOM 24495 H1 TIP3W8492 37.298 27.579 45.433 0.00 0.00 WT1 +ATOM 24496 H2 TIP3W8492 37.839 26.314 46.064 0.00 0.00 WT1 +ATOM 24497 OH2 TIP3W8493 25.518 5.862 16.757 0.00 0.00 WT1 +ATOM 24498 H1 TIP3W8493 25.727 6.683 17.204 0.00 0.00 WT1 +ATOM 24499 H2 TIP3W8493 24.784 6.082 16.182 0.00 0.00 WT1 +ATOM 24500 OH2 TIP3W8494 47.642 15.218 28.464 0.00 0.00 WT1 +ATOM 24501 H1 TIP3W8494 46.947 15.859 28.609 0.00 0.00 WT1 +ATOM 24502 H2 TIP3W8494 47.337 14.428 28.911 0.00 0.00 WT1 +ATOM 24503 OH2 TIP3W8495 38.235 53.249 44.691 0.00 0.00 WT1 +ATOM 24504 H1 TIP3W8495 38.374 53.032 43.769 0.00 0.00 WT1 +ATOM 24505 H2 TIP3W8495 37.322 53.533 44.736 0.00 0.00 WT1 +ATOM 24506 OH2 TIP3W8496 42.852 50.634 41.905 0.00 0.00 WT1 +ATOM 24507 H1 TIP3W8496 43.704 51.014 42.119 0.00 0.00 WT1 +ATOM 24508 H2 TIP3W8496 42.249 51.023 42.539 0.00 0.00 WT1 +ATOM 24509 OH2 TIP3W8497 45.129 39.443 45.395 0.00 0.00 WT1 +ATOM 24510 H1 TIP3W8497 45.949 38.979 45.227 0.00 0.00 WT1 +ATOM 24511 H2 TIP3W8497 45.325 40.358 45.196 0.00 0.00 WT1 +ATOM 24512 OH2 TIP3W8498 18.658 55.642 39.228 0.00 0.00 WT1 +ATOM 24513 H1 TIP3W8498 17.710 55.711 39.115 0.00 0.00 WT1 +ATOM 24514 H2 TIP3W8498 18.810 55.896 40.139 0.00 0.00 WT1 +ATOM 24515 OH2 TIP3W8499 26.439 2.778 9.179 0.00 0.00 WT1 +ATOM 24516 H1 TIP3W8499 27.080 3.107 9.809 0.00 0.00 WT1 +ATOM 24517 H2 TIP3W8499 26.522 1.826 9.228 0.00 0.00 WT1 +ATOM 24518 OH2 TIP3W8501 9.591 50.413 59.209 0.00 0.00 WT1 +ATOM 24519 H1 TIP3W8501 9.329 50.166 58.322 0.00 0.00 WT1 +ATOM 24520 H2 TIP3W8501 8.890 50.989 59.514 0.00 0.00 WT1 +ATOM 24521 OH2 TIP3W8502 47.249 28.487 54.651 0.00 0.00 WT1 +ATOM 24522 H1 TIP3W8502 46.476 27.934 54.539 0.00 0.00 WT1 +ATOM 24523 H2 TIP3W8502 47.842 28.215 53.951 0.00 0.00 WT1 +ATOM 24524 OH2 TIP3W8503 20.405 62.886 20.553 0.00 0.00 WT1 +ATOM 24525 H1 TIP3W8503 20.827 63.307 19.804 0.00 0.00 WT1 +ATOM 24526 H2 TIP3W8503 20.210 63.605 21.154 0.00 0.00 WT1 +ATOM 24527 OH2 TIP3W8504 8.674 13.219 26.396 0.00 0.00 WT1 +ATOM 24528 H1 TIP3W8504 9.592 13.108 26.145 0.00 0.00 WT1 +ATOM 24529 H2 TIP3W8504 8.181 12.975 25.612 0.00 0.00 WT1 +ATOM 24530 OH2 TIP3W8505 69.492 18.189 15.916 0.00 0.00 WT1 +ATOM 24531 H1 TIP3W8505 68.706 18.418 16.413 0.00 0.00 WT1 +ATOM 24532 H2 TIP3W8505 69.221 18.244 15.000 0.00 0.00 WT1 +ATOM 24533 OH2 TIP3W8507 17.627 19.396 38.562 0.00 0.00 WT1 +ATOM 24534 H1 TIP3W8507 17.340 19.769 37.729 0.00 0.00 WT1 +ATOM 24535 H2 TIP3W8507 17.135 19.881 39.224 0.00 0.00 WT1 +ATOM 24536 OH2 TIP3W8508 49.285 58.901 68.297 0.00 0.00 WT1 +ATOM 24537 H1 TIP3W8508 49.324 59.612 68.938 0.00 0.00 WT1 +ATOM 24538 H2 TIP3W8508 48.592 58.326 68.619 0.00 0.00 WT1 +ATOM 24539 OH2 TIP3W8509 44.693 54.622 69.336 0.00 0.00 WT1 +ATOM 24540 H1 TIP3W8509 44.851 53.726 69.037 0.00 0.00 WT1 +ATOM 24541 H2 TIP3W8509 45.266 54.725 70.096 0.00 0.00 WT1 +ATOM 24542 OH2 TIP3W8510 46.167 70.362 63.367 0.00 0.00 WT1 +ATOM 24543 H1 TIP3W8510 46.688 70.995 63.862 0.00 0.00 WT1 +ATOM 24544 H2 TIP3W8510 46.505 69.509 63.638 0.00 0.00 WT1 +ATOM 24545 OH2 TIP3W8511 51.066 61.413 14.833 0.00 0.00 WT1 +ATOM 24546 H1 TIP3W8511 51.028 61.257 13.889 0.00 0.00 WT1 +ATOM 24547 H2 TIP3W8511 51.411 62.302 14.915 0.00 0.00 WT1 +ATOM 24548 OH2 TIP3W8512 24.694 69.272 65.363 0.00 0.00 WT1 +ATOM 24549 H1 TIP3W8512 24.428 68.426 65.003 0.00 0.00 WT1 +ATOM 24550 H2 TIP3W8512 25.578 69.123 65.698 0.00 0.00 WT1 +ATOM 24551 OH2 TIP3W8513 68.862 49.304 29.903 0.00 0.00 WT1 +ATOM 24552 H1 TIP3W8513 68.488 48.850 29.148 0.00 0.00 WT1 +ATOM 24553 H2 TIP3W8513 69.791 49.397 29.691 0.00 0.00 WT1 +ATOM 24554 OH2 TIP3W8514 60.248 35.418 32.484 0.00 0.00 WT1 +ATOM 24555 H1 TIP3W8514 61.045 34.949 32.238 0.00 0.00 WT1 +ATOM 24556 H2 TIP3W8514 59.705 34.758 32.916 0.00 0.00 WT1 +ATOM 24557 OH2 TIP3W8515 31.449 61.349 34.631 0.00 0.00 WT1 +ATOM 24558 H1 TIP3W8515 31.782 61.382 35.527 0.00 0.00 WT1 +ATOM 24559 H2 TIP3W8515 31.789 62.144 34.219 0.00 0.00 WT1 +ATOM 24560 OH2 TIP3W8516 25.852 12.083 26.884 0.00 0.00 WT1 +ATOM 24561 H1 TIP3W8516 25.895 11.412 26.203 0.00 0.00 WT1 +ATOM 24562 H2 TIP3W8516 25.654 12.892 26.411 0.00 0.00 WT1 +ATOM 24563 OH2 TIP3W8517 52.596 15.200 28.729 0.00 0.00 WT1 +ATOM 24564 H1 TIP3W8517 52.334 16.105 28.564 0.00 0.00 WT1 +ATOM 24565 H2 TIP3W8517 51.794 14.692 28.606 0.00 0.00 WT1 +ATOM 24566 OH2 TIP3W8518 30.263 34.917 56.401 0.00 0.00 WT1 +ATOM 24567 H1 TIP3W8518 29.920 35.283 57.216 0.00 0.00 WT1 +ATOM 24568 H2 TIP3W8518 31.204 35.090 56.438 0.00 0.00 WT1 +ATOM 24569 OH2 TIP3W8519 36.388 34.406 66.808 0.00 0.00 WT1 +ATOM 24570 H1 TIP3W8519 36.031 33.851 66.114 0.00 0.00 WT1 +ATOM 24571 H2 TIP3W8519 35.790 34.283 67.545 0.00 0.00 WT1 +ATOM 24572 OH2 TIP3W8520 54.926 11.417 60.517 0.00 0.00 WT1 +ATOM 24573 H1 TIP3W8520 54.645 12.018 61.207 0.00 0.00 WT1 +ATOM 24574 H2 TIP3W8520 55.452 11.957 59.927 0.00 0.00 WT1 +ATOM 24575 OH2 TIP3W8521 67.110 19.802 22.139 0.00 0.00 WT1 +ATOM 24576 H1 TIP3W8521 67.724 19.141 22.460 0.00 0.00 WT1 +ATOM 24577 H2 TIP3W8521 67.527 20.155 21.354 0.00 0.00 WT1 +ATOM 24578 OH2 TIP3W8522 53.707 39.298 23.357 0.00 0.00 WT1 +ATOM 24579 H1 TIP3W8522 53.222 40.086 23.112 0.00 0.00 WT1 +ATOM 24580 H2 TIP3W8522 53.799 38.808 22.540 0.00 0.00 WT1 +ATOM 24581 OH2 TIP3W8523 57.048 19.722 7.053 0.00 0.00 WT1 +ATOM 24582 H1 TIP3W8523 57.543 19.870 6.247 0.00 0.00 WT1 +ATOM 24583 H2 TIP3W8523 57.319 18.851 7.344 0.00 0.00 WT1 +ATOM 24584 OH2 TIP3W8524 6.120 62.119 14.627 0.00 0.00 WT1 +ATOM 24585 H1 TIP3W8524 5.202 62.309 14.436 0.00 0.00 WT1 +ATOM 24586 H2 TIP3W8524 6.108 61.734 15.504 0.00 0.00 WT1 +ATOM 24587 OH2 TIP3W8525 31.231 16.215 26.703 0.00 0.00 WT1 +ATOM 24588 H1 TIP3W8525 30.480 15.748 27.071 0.00 0.00 WT1 +ATOM 24589 H2 TIP3W8525 31.482 16.839 27.385 0.00 0.00 WT1 +ATOM 24590 OH2 TIP3W8526 7.642 8.890 16.892 0.00 0.00 WT1 +ATOM 24591 H1 TIP3W8526 7.021 8.444 16.317 0.00 0.00 WT1 +ATOM 24592 H2 TIP3W8526 7.161 9.648 17.223 0.00 0.00 WT1 +ATOM 24593 OH2 TIP3W8527 28.683 8.664 34.733 0.00 0.00 WT1 +ATOM 24594 H1 TIP3W8527 28.737 7.709 34.725 0.00 0.00 WT1 +ATOM 24595 H2 TIP3W8527 27.883 8.864 34.247 0.00 0.00 WT1 +ATOM 24596 OH2 TIP3W8528 66.528 47.952 43.396 0.00 0.00 WT1 +ATOM 24597 H1 TIP3W8528 65.842 47.433 42.976 0.00 0.00 WT1 +ATOM 24598 H2 TIP3W8528 66.132 48.814 43.524 0.00 0.00 WT1 +ATOM 24599 OH2 TIP3W8529 30.320 59.985 52.430 0.00 0.00 WT1 +ATOM 24600 H1 TIP3W8529 29.808 59.613 53.148 0.00 0.00 WT1 +ATOM 24601 H2 TIP3W8529 30.079 59.461 51.666 0.00 0.00 WT1 +ATOM 24602 OH2 TIP3W8530 28.558 68.912 60.524 0.00 0.00 WT1 +ATOM 24603 H1 TIP3W8530 27.647 68.887 60.815 0.00 0.00 WT1 +ATOM 24604 H2 TIP3W8530 28.630 68.192 59.898 0.00 0.00 WT1 +ATOM 24605 OH2 TIP3W8531 58.187 68.047 41.990 0.00 0.00 WT1 +ATOM 24606 H1 TIP3W8531 58.244 67.357 41.329 0.00 0.00 WT1 +ATOM 24607 H2 TIP3W8531 57.331 67.919 42.398 0.00 0.00 WT1 +ATOM 24608 OH2 TIP3W8532 41.203 34.207 50.469 0.00 0.00 WT1 +ATOM 24609 H1 TIP3W8532 42.097 34.477 50.677 0.00 0.00 WT1 +ATOM 24610 H2 TIP3W8532 40.725 35.028 50.351 0.00 0.00 WT1 +ATOM 24611 OH2 TIP3W8533 46.201 6.655 33.883 0.00 0.00 WT1 +ATOM 24612 H1 TIP3W8533 45.754 7.235 34.499 0.00 0.00 WT1 +ATOM 24613 H2 TIP3W8533 45.712 6.750 33.066 0.00 0.00 WT1 +ATOM 24614 OH2 TIP3W8534 46.533 9.003 13.568 0.00 0.00 WT1 +ATOM 24615 H1 TIP3W8534 46.185 9.840 13.260 0.00 0.00 WT1 +ATOM 24616 H2 TIP3W8534 45.760 8.453 13.692 0.00 0.00 WT1 +ATOM 24617 OH2 TIP3W8535 9.409 28.861 60.784 0.00 0.00 WT1 +ATOM 24618 H1 TIP3W8535 8.458 28.971 60.778 0.00 0.00 WT1 +ATOM 24619 H2 TIP3W8535 9.574 28.237 61.491 0.00 0.00 WT1 +ATOM 24620 OH2 TIP3W8536 33.106 19.080 30.632 0.00 0.00 WT1 +ATOM 24621 H1 TIP3W8536 33.198 18.955 31.576 0.00 0.00 WT1 +ATOM 24622 H2 TIP3W8536 33.957 19.414 30.349 0.00 0.00 WT1 +ATOM 24623 OH2 TIP3W8539 15.159 10.893 2.575 0.00 0.00 WT1 +ATOM 24624 H1 TIP3W8539 14.801 11.105 1.713 0.00 0.00 WT1 +ATOM 24625 H2 TIP3W8539 14.566 11.320 3.193 0.00 0.00 WT1 +ATOM 24626 OH2 TIP3W8540 55.946 39.507 28.822 0.00 0.00 WT1 +ATOM 24627 H1 TIP3W8540 55.882 40.285 28.267 0.00 0.00 WT1 +ATOM 24628 H2 TIP3W8540 55.308 39.657 29.519 0.00 0.00 WT1 +ATOM 24629 OH2 TIP3W8541 58.124 33.563 33.082 0.00 0.00 WT1 +ATOM 24630 H1 TIP3W8541 57.689 32.795 33.452 0.00 0.00 WT1 +ATOM 24631 H2 TIP3W8541 57.489 33.923 32.463 0.00 0.00 WT1 +ATOM 24632 OH2 TIP3W8542 30.062 63.723 3.767 0.00 0.00 WT1 +ATOM 24633 H1 TIP3W8542 29.465 62.975 3.763 0.00 0.00 WT1 +ATOM 24634 H2 TIP3W8542 29.645 64.366 3.194 0.00 0.00 WT1 +ATOM 24635 OH2 TIP3W8543 56.703 22.654 51.236 0.00 0.00 WT1 +ATOM 24636 H1 TIP3W8543 56.693 23.367 51.876 0.00 0.00 WT1 +ATOM 24637 H2 TIP3W8543 56.907 23.081 50.404 0.00 0.00 WT1 +ATOM 24638 OH2 TIP3W8544 62.974 60.069 64.902 0.00 0.00 WT1 +ATOM 24639 H1 TIP3W8544 63.914 60.075 64.720 0.00 0.00 WT1 +ATOM 24640 H2 TIP3W8544 62.843 59.308 65.467 0.00 0.00 WT1 +ATOM 24641 OH2 TIP3W8545 68.742 38.603 23.461 0.00 0.00 WT1 +ATOM 24642 H1 TIP3W8545 69.585 38.653 23.012 0.00 0.00 WT1 +ATOM 24643 H2 TIP3W8545 68.618 37.670 23.635 0.00 0.00 WT1 +ATOM 24644 OH2 TIP3W8546 42.998 51.392 18.436 0.00 0.00 WT1 +ATOM 24645 H1 TIP3W8546 43.528 51.189 17.665 0.00 0.00 WT1 +ATOM 24646 H2 TIP3W8546 43.595 51.275 19.175 0.00 0.00 WT1 +ATOM 24647 OH2 TIP3W8547 22.327 61.553 25.818 0.00 0.00 WT1 +ATOM 24648 H1 TIP3W8547 21.875 62.397 25.812 0.00 0.00 WT1 +ATOM 24649 H2 TIP3W8547 22.239 61.227 24.923 0.00 0.00 WT1 +ATOM 24650 OH2 TIP3W8548 35.134 64.654 11.464 0.00 0.00 WT1 +ATOM 24651 H1 TIP3W8548 34.352 65.089 11.126 0.00 0.00 WT1 +ATOM 24652 H2 TIP3W8548 35.139 63.799 11.033 0.00 0.00 WT1 +ATOM 24653 OH2 TIP3W8549 66.139 39.471 68.089 0.00 0.00 WT1 +ATOM 24654 H1 TIP3W8549 66.678 38.848 67.601 0.00 0.00 WT1 +ATOM 24655 H2 TIP3W8549 66.348 39.301 69.008 0.00 0.00 WT1 +ATOM 24656 OH2 TIP3W8550 45.460 59.722 67.586 0.00 0.00 WT1 +ATOM 24657 H1 TIP3W8550 46.265 59.272 67.330 0.00 0.00 WT1 +ATOM 24658 H2 TIP3W8550 45.085 60.033 66.762 0.00 0.00 WT1 +ATOM 24659 OH2 TIP3W8551 16.350 7.033 15.737 0.00 0.00 WT1 +ATOM 24660 H1 TIP3W8551 17.180 6.617 15.506 0.00 0.00 WT1 +ATOM 24661 H2 TIP3W8551 15.689 6.361 15.566 0.00 0.00 WT1 +ATOM 24662 OH2 TIP3W8552 15.742 45.814 14.665 0.00 0.00 WT1 +ATOM 24663 H1 TIP3W8552 16.334 46.163 13.999 0.00 0.00 WT1 +ATOM 24664 H2 TIP3W8552 16.070 46.171 15.490 0.00 0.00 WT1 +ATOM 24665 OH2 TIP3W8553 11.770 34.494 27.803 0.00 0.00 WT1 +ATOM 24666 H1 TIP3W8553 11.886 33.904 27.057 0.00 0.00 WT1 +ATOM 24667 H2 TIP3W8553 10.920 34.251 28.170 0.00 0.00 WT1 +ATOM 24668 OH2 TIP3W8554 63.199 29.740 20.289 0.00 0.00 WT1 +ATOM 24669 H1 TIP3W8554 64.016 30.187 20.070 0.00 0.00 WT1 +ATOM 24670 H2 TIP3W8554 62.529 30.202 19.786 0.00 0.00 WT1 +ATOM 24671 OH2 TIP3W8555 4.101 4.458 0.873 0.00 0.00 WT1 +ATOM 24672 H1 TIP3W8555 4.976 4.185 1.148 0.00 0.00 WT1 +ATOM 24673 H2 TIP3W8555 3.926 3.943 0.085 0.00 0.00 WT1 +ATOM 24674 OH2 TIP3W8556 5.624 58.843 44.060 0.00 0.00 WT1 +ATOM 24675 H1 TIP3W8556 6.432 58.461 43.720 0.00 0.00 WT1 +ATOM 24676 H2 TIP3W8556 5.543 58.486 44.945 0.00 0.00 WT1 +ATOM 24677 OH2 TIP3W8557 13.903 47.874 13.949 0.00 0.00 WT1 +ATOM 24678 H1 TIP3W8557 14.749 48.090 14.341 0.00 0.00 WT1 +ATOM 24679 H2 TIP3W8557 13.584 47.131 14.460 0.00 0.00 WT1 +ATOM 24680 OH2 TIP3W8558 9.845 64.954 5.613 0.00 0.00 WT1 +ATOM 24681 H1 TIP3W8558 9.743 65.885 5.808 0.00 0.00 WT1 +ATOM 24682 H2 TIP3W8558 10.548 64.663 6.193 0.00 0.00 WT1 +ATOM 24683 OH2 TIP3W8559 51.658 26.790 61.415 0.00 0.00 WT1 +ATOM 24684 H1 TIP3W8559 51.572 26.925 60.471 0.00 0.00 WT1 +ATOM 24685 H2 TIP3W8559 51.131 27.486 61.806 0.00 0.00 WT1 +ATOM 24686 OH2 TIP3W8560 17.858 65.818 18.150 0.00 0.00 WT1 +ATOM 24687 H1 TIP3W8560 18.411 66.599 18.171 0.00 0.00 WT1 +ATOM 24688 H2 TIP3W8560 17.126 66.027 18.731 0.00 0.00 WT1 +ATOM 24689 OH2 TIP3W8561 14.323 56.482 5.437 0.00 0.00 WT1 +ATOM 24690 H1 TIP3W8561 14.776 56.487 6.280 0.00 0.00 WT1 +ATOM 24691 H2 TIP3W8561 14.905 56.962 4.848 0.00 0.00 WT1 +ATOM 24692 OH2 TIP3W8562 54.580 44.480 55.184 0.00 0.00 WT1 +ATOM 24693 H1 TIP3W8562 54.589 44.238 56.110 0.00 0.00 WT1 +ATOM 24694 H2 TIP3W8562 54.680 43.649 54.718 0.00 0.00 WT1 +ATOM 24695 OH2 TIP3W8563 6.193 3.909 50.499 0.00 0.00 WT1 +ATOM 24696 H1 TIP3W8563 6.249 4.716 49.987 0.00 0.00 WT1 +ATOM 24697 H2 TIP3W8563 6.179 3.211 49.845 0.00 0.00 WT1 +ATOM 24698 OH2 TIP3W8565 16.858 64.141 31.590 0.00 0.00 WT1 +ATOM 24699 H1 TIP3W8565 17.168 64.934 31.151 0.00 0.00 WT1 +ATOM 24700 H2 TIP3W8565 15.907 64.242 31.624 0.00 0.00 WT1 +ATOM 24701 OH2 TIP3W8566 6.868 28.974 47.537 0.00 0.00 WT1 +ATOM 24702 H1 TIP3W8566 7.098 28.086 47.261 0.00 0.00 WT1 +ATOM 24703 H2 TIP3W8566 7.576 29.232 48.127 0.00 0.00 WT1 +ATOM 24704 OH2 TIP3W8567 33.779 2.656 46.172 0.00 0.00 WT1 +ATOM 24705 H1 TIP3W8567 33.753 2.112 45.385 0.00 0.00 WT1 +ATOM 24706 H2 TIP3W8567 34.444 2.247 46.725 0.00 0.00 WT1 +ATOM 24707 OH2 TIP3W8569 59.414 31.459 13.201 0.00 0.00 WT1 +ATOM 24708 H1 TIP3W8569 59.877 30.644 13.005 0.00 0.00 WT1 +ATOM 24709 H2 TIP3W8569 59.826 32.111 12.634 0.00 0.00 WT1 +ATOM 24710 OH2 TIP3W8571 9.848 54.725 34.509 0.00 0.00 WT1 +ATOM 24711 H1 TIP3W8571 9.055 54.283 34.208 0.00 0.00 WT1 +ATOM 24712 H2 TIP3W8571 9.559 55.260 35.248 0.00 0.00 WT1 +ATOM 24713 OH2 TIP3W8572 68.597 38.538 67.536 0.00 0.00 WT1 +ATOM 24714 H1 TIP3W8572 68.630 39.474 67.336 0.00 0.00 WT1 +ATOM 24715 H2 TIP3W8572 69.477 38.218 67.335 0.00 0.00 WT1 +ATOM 24716 OH2 TIP3W8573 25.616 69.523 8.100 0.00 0.00 WT1 +ATOM 24717 H1 TIP3W8573 25.328 70.212 7.501 0.00 0.00 WT1 +ATOM 24718 H2 TIP3W8573 26.541 69.392 7.888 0.00 0.00 WT1 +ATOM 24719 OH2 TIP3W8574 26.585 24.347 4.428 0.00 0.00 WT1 +ATOM 24720 H1 TIP3W8574 27.019 24.992 3.870 0.00 0.00 WT1 +ATOM 24721 H2 TIP3W8574 25.723 24.724 4.606 0.00 0.00 WT1 +ATOM 24722 OH2 TIP3W8575 59.235 4.562 13.896 0.00 0.00 WT1 +ATOM 24723 H1 TIP3W8575 59.476 3.649 14.049 0.00 0.00 WT1 +ATOM 24724 H2 TIP3W8575 59.918 5.068 14.337 0.00 0.00 WT1 +ATOM 24725 OH2 TIP3W8576 29.359 23.853 46.606 0.00 0.00 WT1 +ATOM 24726 H1 TIP3W8576 28.979 24.723 46.484 0.00 0.00 WT1 +ATOM 24727 H2 TIP3W8576 30.084 23.991 47.215 0.00 0.00 WT1 +ATOM 24728 OH2 TIP3W8578 2.206 6.745 58.187 0.00 0.00 WT1 +ATOM 24729 H1 TIP3W8578 1.909 7.298 58.909 0.00 0.00 WT1 +ATOM 24730 H2 TIP3W8578 3.093 6.483 58.434 0.00 0.00 WT1 +ATOM 24731 OH2 TIP3W8579 37.852 4.052 12.876 0.00 0.00 WT1 +ATOM 24732 H1 TIP3W8579 37.913 4.941 13.224 0.00 0.00 WT1 +ATOM 24733 H2 TIP3W8579 38.461 4.039 12.138 0.00 0.00 WT1 +ATOM 24734 OH2 TIP3W8580 69.560 37.913 64.301 0.00 0.00 WT1 +ATOM 24735 H1 TIP3W8580 70.187 37.190 64.278 0.00 0.00 WT1 +ATOM 24736 H2 TIP3W8580 68.758 37.525 64.650 0.00 0.00 WT1 +ATOM 24737 OH2 TIP3W8581 62.887 1.575 43.730 0.00 0.00 WT1 +ATOM 24738 H1 TIP3W8581 63.114 0.996 43.003 0.00 0.00 WT1 +ATOM 24739 H2 TIP3W8581 61.934 1.653 43.686 0.00 0.00 WT1 +ATOM 24740 OH2 TIP3W8583 35.686 21.795 34.421 0.00 0.00 WT1 +ATOM 24741 H1 TIP3W8583 35.911 21.757 35.351 0.00 0.00 WT1 +ATOM 24742 H2 TIP3W8583 35.982 22.660 34.138 0.00 0.00 WT1 +ATOM 24743 OH2 TIP3W8584 13.120 1.265 22.106 0.00 0.00 WT1 +ATOM 24744 H1 TIP3W8584 13.777 1.687 22.658 0.00 0.00 WT1 +ATOM 24745 H2 TIP3W8584 12.305 1.341 22.602 0.00 0.00 WT1 +ATOM 24746 OH2 TIP3W8585 52.647 10.299 8.102 0.00 0.00 WT1 +ATOM 24747 H1 TIP3W8585 51.751 10.041 8.317 0.00 0.00 WT1 +ATOM 24748 H2 TIP3W8585 53.162 9.502 8.227 0.00 0.00 WT1 +ATOM 24749 OH2 TIP3W8586 27.074 24.529 57.527 0.00 0.00 WT1 +ATOM 24750 H1 TIP3W8586 27.806 25.143 57.476 0.00 0.00 WT1 +ATOM 24751 H2 TIP3W8586 26.726 24.643 58.411 0.00 0.00 WT1 +ATOM 24752 OH2 TIP3W8587 1.160 17.137 54.702 0.00 0.00 WT1 +ATOM 24753 H1 TIP3W8587 0.886 17.106 53.786 0.00 0.00 WT1 +ATOM 24754 H2 TIP3W8587 0.369 16.919 55.196 0.00 0.00 WT1 +ATOM 24755 OH2 TIP3W8588 62.580 33.080 63.807 0.00 0.00 WT1 +ATOM 24756 H1 TIP3W8588 61.903 32.950 64.471 0.00 0.00 WT1 +ATOM 24757 H2 TIP3W8588 62.645 32.235 63.362 0.00 0.00 WT1 +ATOM 24758 OH2 TIP3W8589 6.528 46.058 14.033 0.00 0.00 WT1 +ATOM 24759 H1 TIP3W8589 7.223 46.613 13.677 0.00 0.00 WT1 +ATOM 24760 H2 TIP3W8589 6.129 46.586 14.724 0.00 0.00 WT1 +ATOM 24761 OH2 TIP3W8591 26.591 58.693 25.334 0.00 0.00 WT1 +ATOM 24762 H1 TIP3W8591 26.745 58.092 24.605 0.00 0.00 WT1 +ATOM 24763 H2 TIP3W8591 27.135 59.455 25.135 0.00 0.00 WT1 +ATOM 24764 OH2 TIP3W8592 24.055 19.691 45.393 0.00 0.00 WT1 +ATOM 24765 H1 TIP3W8592 24.599 19.056 45.861 0.00 0.00 WT1 +ATOM 24766 H2 TIP3W8592 23.427 19.997 46.047 0.00 0.00 WT1 +ATOM 24767 OH2 TIP3W8593 25.807 17.318 23.885 0.00 0.00 WT1 +ATOM 24768 H1 TIP3W8593 26.650 17.535 24.284 0.00 0.00 WT1 +ATOM 24769 H2 TIP3W8593 26.009 16.624 23.258 0.00 0.00 WT1 +ATOM 24770 OH2 TIP3W8594 13.755 66.284 11.170 0.00 0.00 WT1 +ATOM 24771 H1 TIP3W8594 13.197 65.939 10.473 0.00 0.00 WT1 +ATOM 24772 H2 TIP3W8594 14.584 65.816 11.068 0.00 0.00 WT1 +ATOM 24773 OH2 TIP3W8595 26.535 31.774 26.290 0.00 0.00 WT1 +ATOM 24774 H1 TIP3W8595 25.622 32.042 26.185 0.00 0.00 WT1 +ATOM 24775 H2 TIP3W8595 27.036 32.584 26.189 0.00 0.00 WT1 +ATOM 24776 OH2 TIP3W8596 22.438 38.482 20.510 0.00 0.00 WT1 +ATOM 24777 H1 TIP3W8596 21.627 38.776 20.923 0.00 0.00 WT1 +ATOM 24778 H2 TIP3W8596 22.388 37.527 20.534 0.00 0.00 WT1 +ATOM 24779 OH2 TIP3W8597 19.796 33.770 21.116 0.00 0.00 WT1 +ATOM 24780 H1 TIP3W8597 19.008 33.736 20.573 0.00 0.00 WT1 +ATOM 24781 H2 TIP3W8597 19.468 33.768 22.015 0.00 0.00 WT1 +ATOM 24782 OH2 TIP3W8598 51.892 44.417 59.957 0.00 0.00 WT1 +ATOM 24783 H1 TIP3W8598 51.770 45.006 59.213 0.00 0.00 WT1 +ATOM 24784 H2 TIP3W8598 51.185 43.777 59.876 0.00 0.00 WT1 +ATOM 24785 OH2 TIP3W8600 7.923 59.639 66.745 0.00 0.00 WT1 +ATOM 24786 H1 TIP3W8600 8.557 59.906 67.410 0.00 0.00 WT1 +ATOM 24787 H2 TIP3W8600 8.167 60.139 65.966 0.00 0.00 WT1 +ATOM 24788 OH2 TIP3W8601 8.610 1.858 4.898 0.00 0.00 WT1 +ATOM 24789 H1 TIP3W8601 7.678 2.065 4.817 0.00 0.00 WT1 +ATOM 24790 H2 TIP3W8601 8.638 0.904 4.974 0.00 0.00 WT1 +ATOM 24791 OH2 TIP3W8602 36.942 40.880 46.542 0.00 0.00 WT1 +ATOM 24792 H1 TIP3W8602 36.429 41.681 46.437 0.00 0.00 WT1 +ATOM 24793 H2 TIP3W8602 37.802 41.097 46.181 0.00 0.00 WT1 +ATOM 24794 OH2 TIP3W8603 66.287 10.478 40.057 0.00 0.00 WT1 +ATOM 24795 H1 TIP3W8603 66.849 10.513 39.284 0.00 0.00 WT1 +ATOM 24796 H2 TIP3W8603 66.484 11.285 40.533 0.00 0.00 WT1 +ATOM 24797 OH2 TIP3W8604 56.988 4.385 46.545 0.00 0.00 WT1 +ATOM 24798 H1 TIP3W8604 56.569 5.244 46.583 0.00 0.00 WT1 +ATOM 24799 H2 TIP3W8604 56.414 3.814 47.056 0.00 0.00 WT1 +ATOM 24800 OH2 TIP3W8605 28.056 38.223 9.531 0.00 0.00 WT1 +ATOM 24801 H1 TIP3W8605 27.260 38.522 9.092 0.00 0.00 WT1 +ATOM 24802 H2 TIP3W8605 27.742 37.750 10.302 0.00 0.00 WT1 +ATOM 24803 OH2 TIP3W8606 9.454 55.657 3.530 0.00 0.00 WT1 +ATOM 24804 H1 TIP3W8606 9.656 56.593 3.518 0.00 0.00 WT1 +ATOM 24805 H2 TIP3W8606 8.960 55.529 4.339 0.00 0.00 WT1 +ATOM 24806 OH2 TIP3W8607 6.284 52.173 66.606 0.00 0.00 WT1 +ATOM 24807 H1 TIP3W8607 6.879 51.427 66.535 0.00 0.00 WT1 +ATOM 24808 H2 TIP3W8607 5.701 51.946 67.331 0.00 0.00 WT1 +ATOM 24809 OH2 TIP3W8608 30.106 18.759 57.434 0.00 0.00 WT1 +ATOM 24810 H1 TIP3W8608 29.944 17.838 57.230 0.00 0.00 WT1 +ATOM 24811 H2 TIP3W8608 30.817 19.014 56.845 0.00 0.00 WT1 +ATOM 24812 OH2 TIP3W8609 21.649 1.782 64.034 0.00 0.00 WT1 +ATOM 24813 H1 TIP3W8609 21.389 1.694 64.951 0.00 0.00 WT1 +ATOM 24814 H2 TIP3W8609 22.602 1.865 64.062 0.00 0.00 WT1 +ATOM 24815 OH2 TIP3W8610 66.080 53.981 58.387 0.00 0.00 WT1 +ATOM 24816 H1 TIP3W8610 67.004 53.773 58.249 0.00 0.00 WT1 +ATOM 24817 H2 TIP3W8610 65.914 54.730 57.814 0.00 0.00 WT1 +ATOM 24818 OH2 TIP3W8611 49.977 59.923 20.885 0.00 0.00 WT1 +ATOM 24819 H1 TIP3W8611 50.131 60.052 19.950 0.00 0.00 WT1 +ATOM 24820 H2 TIP3W8611 50.850 59.946 21.278 0.00 0.00 WT1 +ATOM 24821 OH2 TIP3W8612 52.405 66.345 19.556 0.00 0.00 WT1 +ATOM 24822 H1 TIP3W8612 52.231 65.495 19.960 0.00 0.00 WT1 +ATOM 24823 H2 TIP3W8612 52.956 66.143 18.800 0.00 0.00 WT1 +ATOM 24824 OH2 TIP3W8613 12.524 26.546 55.361 0.00 0.00 WT1 +ATOM 24825 H1 TIP3W8613 12.051 26.728 54.549 0.00 0.00 WT1 +ATOM 24826 H2 TIP3W8613 11.925 26.824 56.055 0.00 0.00 WT1 +ATOM 24827 OH2 TIP3W8614 24.708 60.382 61.164 0.00 0.00 WT1 +ATOM 24828 H1 TIP3W8614 25.167 60.693 60.384 0.00 0.00 WT1 +ATOM 24829 H2 TIP3W8614 25.152 60.817 61.893 0.00 0.00 WT1 +ATOM 24830 OH2 TIP3W8615 29.405 50.373 22.865 0.00 0.00 WT1 +ATOM 24831 H1 TIP3W8615 29.221 50.365 23.804 0.00 0.00 WT1 +ATOM 24832 H2 TIP3W8615 28.719 50.926 22.491 0.00 0.00 WT1 +ATOM 24833 OH2 TIP3W8616 43.380 35.404 53.879 0.00 0.00 WT1 +ATOM 24834 H1 TIP3W8616 43.355 34.521 54.248 0.00 0.00 WT1 +ATOM 24835 H2 TIP3W8616 44.031 35.866 54.407 0.00 0.00 WT1 +ATOM 24836 OH2 TIP3W8617 68.100 66.693 62.576 0.00 0.00 WT1 +ATOM 24837 H1 TIP3W8617 68.999 67.018 62.620 0.00 0.00 WT1 +ATOM 24838 H2 TIP3W8617 67.625 67.213 63.225 0.00 0.00 WT1 +ATOM 24839 OH2 TIP3W8618 19.282 8.150 32.673 0.00 0.00 WT1 +ATOM 24840 H1 TIP3W8618 18.937 8.208 33.564 0.00 0.00 WT1 +ATOM 24841 H2 TIP3W8618 18.528 7.903 32.138 0.00 0.00 WT1 +ATOM 24842 OH2 TIP3W8619 20.607 55.877 27.011 0.00 0.00 WT1 +ATOM 24843 H1 TIP3W8619 20.468 56.737 26.614 0.00 0.00 WT1 +ATOM 24844 H2 TIP3W8619 19.870 55.349 26.704 0.00 0.00 WT1 +ATOM 24845 OH2 TIP3W8620 7.461 1.728 16.925 0.00 0.00 WT1 +ATOM 24846 H1 TIP3W8620 6.506 1.687 16.890 0.00 0.00 WT1 +ATOM 24847 H2 TIP3W8620 7.727 0.860 17.230 0.00 0.00 WT1 +ATOM 24848 OH2 TIP3W8622 41.230 69.814 5.802 0.00 0.00 WT1 +ATOM 24849 H1 TIP3W8622 41.329 69.411 4.940 0.00 0.00 WT1 +ATOM 24850 H2 TIP3W8622 42.065 69.653 6.240 0.00 0.00 WT1 +ATOM 24851 OH2 TIP3W8623 1.481 11.357 48.665 0.00 0.00 WT1 +ATOM 24852 H1 TIP3W8623 1.392 10.432 48.896 0.00 0.00 WT1 +ATOM 24853 H2 TIP3W8623 0.797 11.797 49.169 0.00 0.00 WT1 +ATOM 24854 OH2 TIP3W8624 43.326 55.985 8.762 0.00 0.00 WT1 +ATOM 24855 H1 TIP3W8624 43.354 56.782 8.233 0.00 0.00 WT1 +ATOM 24856 H2 TIP3W8624 42.861 56.242 9.558 0.00 0.00 WT1 +ATOM 24857 OH2 TIP3W8625 8.967 2.350 64.678 0.00 0.00 WT1 +ATOM 24858 H1 TIP3W8625 9.902 2.165 64.592 0.00 0.00 WT1 +ATOM 24859 H2 TIP3W8625 8.895 2.845 65.494 0.00 0.00 WT1 +ATOM 24860 OH2 TIP3W8627 45.186 12.340 47.861 0.00 0.00 WT1 +ATOM 24861 H1 TIP3W8627 45.900 11.853 47.450 0.00 0.00 WT1 +ATOM 24862 H2 TIP3W8627 45.037 11.891 48.693 0.00 0.00 WT1 +ATOM 24863 OH2 TIP3W8628 2.850 14.348 34.986 0.00 0.00 WT1 +ATOM 24864 H1 TIP3W8628 3.657 14.857 34.906 0.00 0.00 WT1 +ATOM 24865 H2 TIP3W8628 2.669 14.042 34.097 0.00 0.00 WT1 +ATOM 24866 OH2 TIP3W8629 14.452 41.640 23.324 0.00 0.00 WT1 +ATOM 24867 H1 TIP3W8629 15.048 42.385 23.241 0.00 0.00 WT1 +ATOM 24868 H2 TIP3W8629 13.645 42.016 23.673 0.00 0.00 WT1 +ATOM 24869 OH2 TIP3W8630 59.366 43.696 70.144 0.00 0.00 WT1 +ATOM 24870 H1 TIP3W8630 59.118 44.023 71.009 0.00 0.00 WT1 +ATOM 24871 H2 TIP3W8630 59.052 44.364 69.535 0.00 0.00 WT1 +ATOM 24872 OH2 TIP3W8631 70.977 65.868 24.286 0.00 0.00 WT1 +ATOM 24873 H1 TIP3W8631 70.542 65.044 24.506 0.00 0.00 WT1 +ATOM 24874 H2 TIP3W8631 70.379 66.546 24.598 0.00 0.00 WT1 +ATOM 24875 OH2 TIP3W8633 4.427 48.213 25.424 0.00 0.00 WT1 +ATOM 24876 H1 TIP3W8633 4.621 48.571 24.558 0.00 0.00 WT1 +ATOM 24877 H2 TIP3W8633 3.709 47.598 25.275 0.00 0.00 WT1 +ATOM 24878 OH2 TIP3W8634 16.639 35.329 29.161 0.00 0.00 WT1 +ATOM 24879 H1 TIP3W8634 16.834 34.715 28.454 0.00 0.00 WT1 +ATOM 24880 H2 TIP3W8634 16.061 35.980 28.762 0.00 0.00 WT1 +ATOM 24881 OH2 TIP3W8635 67.138 37.218 53.618 0.00 0.00 WT1 +ATOM 24882 H1 TIP3W8635 67.145 37.201 54.575 0.00 0.00 WT1 +ATOM 24883 H2 TIP3W8635 67.839 36.618 53.362 0.00 0.00 WT1 +ATOM 24884 OH2 TIP3W8636 23.654 67.261 16.895 0.00 0.00 WT1 +ATOM 24885 H1 TIP3W8636 23.882 66.632 16.211 0.00 0.00 WT1 +ATOM 24886 H2 TIP3W8636 24.255 67.993 16.758 0.00 0.00 WT1 +ATOM 24887 OH2 TIP3W8637 4.314 8.193 66.527 0.00 0.00 WT1 +ATOM 24888 H1 TIP3W8637 4.868 8.960 66.673 0.00 0.00 WT1 +ATOM 24889 H2 TIP3W8637 4.912 7.449 66.600 0.00 0.00 WT1 +ATOM 24890 OH2 TIP3W8638 30.007 32.596 21.110 0.00 0.00 WT1 +ATOM 24891 H1 TIP3W8638 30.450 33.172 21.733 0.00 0.00 WT1 +ATOM 24892 H2 TIP3W8638 30.251 31.712 21.385 0.00 0.00 WT1 +ATOM 24893 OH2 TIP3W8639 11.937 67.990 67.691 0.00 0.00 WT1 +ATOM 24894 H1 TIP3W8639 11.179 67.657 67.210 0.00 0.00 WT1 +ATOM 24895 H2 TIP3W8639 11.873 67.579 68.553 0.00 0.00 WT1 +ATOM 24896 OH2 TIP3W8640 50.693 17.108 11.746 0.00 0.00 WT1 +ATOM 24897 H1 TIP3W8640 51.358 16.419 11.755 0.00 0.00 WT1 +ATOM 24898 H2 TIP3W8640 50.955 17.685 11.029 0.00 0.00 WT1 +ATOM 24899 OH2 TIP3W8641 19.388 37.539 61.351 0.00 0.00 WT1 +ATOM 24900 H1 TIP3W8641 19.583 37.489 60.415 0.00 0.00 WT1 +ATOM 24901 H2 TIP3W8641 20.093 37.044 61.770 0.00 0.00 WT1 +ATOM 24902 OH2 TIP3W8642 46.044 54.503 1.942 0.00 0.00 WT1 +ATOM 24903 H1 TIP3W8642 46.843 54.213 2.382 0.00 0.00 WT1 +ATOM 24904 H2 TIP3W8642 45.339 54.036 2.392 0.00 0.00 WT1 +ATOM 24905 OH2 TIP3W8643 69.008 44.985 68.251 0.00 0.00 WT1 +ATOM 24906 H1 TIP3W8643 69.826 45.481 68.260 0.00 0.00 WT1 +ATOM 24907 H2 TIP3W8643 69.118 44.329 68.939 0.00 0.00 WT1 +ATOM 24908 OH2 TIP3W8644 38.426 39.868 11.659 0.00 0.00 WT1 +ATOM 24909 H1 TIP3W8644 39.132 40.483 11.859 0.00 0.00 WT1 +ATOM 24910 H2 TIP3W8644 37.847 39.912 12.420 0.00 0.00 WT1 +ATOM 24911 OH2 TIP3W8645 20.826 7.079 27.001 0.00 0.00 WT1 +ATOM 24912 H1 TIP3W8645 20.997 7.238 27.929 0.00 0.00 WT1 +ATOM 24913 H2 TIP3W8645 19.895 6.860 26.963 0.00 0.00 WT1 +ATOM 24914 OH2 TIP3W8646 1.939 33.488 19.241 0.00 0.00 WT1 +ATOM 24915 H1 TIP3W8646 2.192 34.411 19.258 0.00 0.00 WT1 +ATOM 24916 H2 TIP3W8646 1.978 33.211 20.156 0.00 0.00 WT1 +ATOM 24917 OH2 TIP3W8647 59.942 3.158 52.125 0.00 0.00 WT1 +ATOM 24918 H1 TIP3W8647 59.458 3.291 52.940 0.00 0.00 WT1 +ATOM 24919 H2 TIP3W8647 60.277 2.264 52.188 0.00 0.00 WT1 +ATOM 24920 OH2 TIP3W8648 13.761 12.649 19.421 0.00 0.00 WT1 +ATOM 24921 H1 TIP3W8648 13.120 13.241 19.028 0.00 0.00 WT1 +ATOM 24922 H2 TIP3W8648 14.070 12.111 18.692 0.00 0.00 WT1 +ATOM 24923 OH2 TIP3W8649 35.827 53.594 57.216 0.00 0.00 WT1 +ATOM 24924 H1 TIP3W8649 35.861 53.159 58.068 0.00 0.00 WT1 +ATOM 24925 H2 TIP3W8649 35.602 54.502 57.419 0.00 0.00 WT1 +ATOM 24926 OH2 TIP3W8650 59.267 10.792 62.068 0.00 0.00 WT1 +ATOM 24927 H1 TIP3W8650 59.831 11.169 62.743 0.00 0.00 WT1 +ATOM 24928 H2 TIP3W8650 59.183 11.482 61.411 0.00 0.00 WT1 +ATOM 24929 OH2 TIP3W8651 54.111 68.048 13.493 0.00 0.00 WT1 +ATOM 24930 H1 TIP3W8651 54.279 68.752 14.119 0.00 0.00 WT1 +ATOM 24931 H2 TIP3W8651 54.949 67.916 13.050 0.00 0.00 WT1 +ATOM 24932 OH2 TIP3W8652 8.777 62.590 14.787 0.00 0.00 WT1 +ATOM 24933 H1 TIP3W8652 8.854 61.736 15.212 0.00 0.00 WT1 +ATOM 24934 H2 TIP3W8652 7.840 62.690 14.619 0.00 0.00 WT1 +ATOM 24935 OH2 TIP3W8653 8.242 61.970 2.604 0.00 0.00 WT1 +ATOM 24936 H1 TIP3W8653 8.674 62.170 1.773 0.00 0.00 WT1 +ATOM 24937 H2 TIP3W8653 8.497 61.067 2.795 0.00 0.00 WT1 +ATOM 24938 OH2 TIP3W8654 66.623 37.207 4.339 0.00 0.00 WT1 +ATOM 24939 H1 TIP3W8654 67.092 37.564 3.585 0.00 0.00 WT1 +ATOM 24940 H2 TIP3W8654 67.230 37.312 5.071 0.00 0.00 WT1 +ATOM 24941 OH2 TIP3W8655 31.585 60.929 20.157 0.00 0.00 WT1 +ATOM 24942 H1 TIP3W8655 31.256 60.337 19.481 0.00 0.00 WT1 +ATOM 24943 H2 TIP3W8655 32.190 61.509 19.694 0.00 0.00 WT1 +ATOM 24944 OH2 TIP3W8656 31.696 67.951 4.539 0.00 0.00 WT1 +ATOM 24945 H1 TIP3W8656 31.722 68.448 3.721 0.00 0.00 WT1 +ATOM 24946 H2 TIP3W8656 30.918 67.398 4.459 0.00 0.00 WT1 +ATOM 24947 OH2 TIP3W8657 37.930 18.963 46.342 0.00 0.00 WT1 +ATOM 24948 H1 TIP3W8657 38.737 19.468 46.246 0.00 0.00 WT1 +ATOM 24949 H2 TIP3W8657 37.249 19.621 46.483 0.00 0.00 WT1 +ATOM 24950 OH2 TIP3W8658 59.863 47.270 32.852 0.00 0.00 WT1 +ATOM 24951 H1 TIP3W8658 60.469 47.089 33.570 0.00 0.00 WT1 +ATOM 24952 H2 TIP3W8658 59.254 46.532 32.859 0.00 0.00 WT1 +ATOM 24953 OH2 TIP3W8659 56.703 63.894 30.880 0.00 0.00 WT1 +ATOM 24954 H1 TIP3W8659 55.748 63.845 30.911 0.00 0.00 WT1 +ATOM 24955 H2 TIP3W8659 56.986 63.590 31.742 0.00 0.00 WT1 +ATOM 24956 OH2 TIP3W8660 49.629 11.918 49.601 0.00 0.00 WT1 +ATOM 24957 H1 TIP3W8660 49.100 11.638 50.348 0.00 0.00 WT1 +ATOM 24958 H2 TIP3W8660 49.387 11.317 48.897 0.00 0.00 WT1 +ATOM 24959 OH2 TIP3W8662 27.186 19.485 5.637 0.00 0.00 WT1 +ATOM 24960 H1 TIP3W8662 28.065 19.157 5.828 0.00 0.00 WT1 +ATOM 24961 H2 TIP3W8662 27.265 20.437 5.705 0.00 0.00 WT1 +ATOM 24962 OH2 TIP3W8663 39.845 70.479 42.403 0.00 0.00 WT1 +ATOM 24963 H1 TIP3W8663 39.296 69.697 42.340 0.00 0.00 WT1 +ATOM 24964 H2 TIP3W8663 39.420 71.017 43.071 0.00 0.00 WT1 +ATOM 24965 OH2 TIP3W8665 41.669 63.874 61.085 0.00 0.00 WT1 +ATOM 24966 H1 TIP3W8665 41.239 63.478 61.843 0.00 0.00 WT1 +ATOM 24967 H2 TIP3W8665 40.982 63.928 60.421 0.00 0.00 WT1 +ATOM 24968 OH2 TIP3W8666 49.371 57.182 5.323 0.00 0.00 WT1 +ATOM 24969 H1 TIP3W8666 48.528 57.241 4.875 0.00 0.00 WT1 +ATOM 24970 H2 TIP3W8666 49.986 56.905 4.644 0.00 0.00 WT1 +ATOM 24971 OH2 TIP3W8667 7.408 35.863 65.678 0.00 0.00 WT1 +ATOM 24972 H1 TIP3W8667 8.102 35.224 65.517 0.00 0.00 WT1 +ATOM 24973 H2 TIP3W8667 7.394 35.966 66.630 0.00 0.00 WT1 +ATOM 24974 OH2 TIP3W8668 12.811 4.986 50.551 0.00 0.00 WT1 +ATOM 24975 H1 TIP3W8668 12.550 5.523 49.803 0.00 0.00 WT1 +ATOM 24976 H2 TIP3W8668 12.494 4.108 50.338 0.00 0.00 WT1 +ATOM 24977 OH2 TIP3W8669 53.585 37.401 21.388 0.00 0.00 WT1 +ATOM 24978 H1 TIP3W8669 53.785 37.755 20.521 0.00 0.00 WT1 +ATOM 24979 H2 TIP3W8669 53.613 36.451 21.272 0.00 0.00 WT1 +ATOM 24980 OH2 TIP3W8670 42.965 32.618 20.408 0.00 0.00 WT1 +ATOM 24981 H1 TIP3W8670 43.785 32.306 20.790 0.00 0.00 WT1 +ATOM 24982 H2 TIP3W8670 42.771 31.991 19.711 0.00 0.00 WT1 +ATOM 24983 OH2 TIP3W8671 43.012 51.917 35.874 0.00 0.00 WT1 +ATOM 24984 H1 TIP3W8671 43.485 51.589 36.638 0.00 0.00 WT1 +ATOM 24985 H2 TIP3W8671 42.134 52.112 36.200 0.00 0.00 WT1 +ATOM 24986 OH2 TIP3W8672 31.777 4.026 23.942 0.00 0.00 WT1 +ATOM 24987 H1 TIP3W8672 31.085 3.944 24.598 0.00 0.00 WT1 +ATOM 24988 H2 TIP3W8672 31.354 3.790 23.116 0.00 0.00 WT1 +ATOM 24989 OH2 TIP3W8673 7.245 48.853 1.762 0.00 0.00 WT1 +ATOM 24990 H1 TIP3W8673 7.862 48.122 1.782 0.00 0.00 WT1 +ATOM 24991 H2 TIP3W8673 7.681 49.548 2.256 0.00 0.00 WT1 +ATOM 24992 OH2 TIP3W8674 13.588 39.170 24.247 0.00 0.00 WT1 +ATOM 24993 H1 TIP3W8674 13.727 39.263 25.189 0.00 0.00 WT1 +ATOM 24994 H2 TIP3W8674 14.050 39.914 23.862 0.00 0.00 WT1 +ATOM 24995 OH2 TIP3W8675 55.854 20.987 62.411 0.00 0.00 WT1 +ATOM 24996 H1 TIP3W8675 56.667 21.326 62.036 0.00 0.00 WT1 +ATOM 24997 H2 TIP3W8675 55.400 20.583 61.671 0.00 0.00 WT1 +ATOM 24998 OH2 TIP3W8676 55.345 62.857 60.758 0.00 0.00 WT1 +ATOM 24999 H1 TIP3W8676 54.569 62.394 61.074 0.00 0.00 WT1 +ATOM 25000 H2 TIP3W8676 55.046 63.754 60.609 0.00 0.00 WT1 +ATOM 25001 OH2 TIP3W8677 8.478 43.813 5.108 0.00 0.00 WT1 +ATOM 25002 H1 TIP3W8677 9.310 43.664 5.559 0.00 0.00 WT1 +ATOM 25003 H2 TIP3W8677 7.838 43.312 5.613 0.00 0.00 WT1 +ATOM 25004 OH2 TIP3W8678 12.294 40.119 34.706 0.00 0.00 WT1 +ATOM 25005 H1 TIP3W8678 12.663 39.626 35.439 0.00 0.00 WT1 +ATOM 25006 H2 TIP3W8678 11.581 39.569 34.382 0.00 0.00 WT1 +ATOM 25007 OH2 TIP3W8679 66.905 58.683 17.022 0.00 0.00 WT1 +ATOM 25008 H1 TIP3W8679 66.786 57.816 17.410 0.00 0.00 WT1 +ATOM 25009 H2 TIP3W8679 67.853 58.815 17.016 0.00 0.00 WT1 +ATOM 25010 OH2 TIP3W8680 60.811 14.416 68.131 0.00 0.00 WT1 +ATOM 25011 H1 TIP3W8680 61.011 14.316 69.062 0.00 0.00 WT1 +ATOM 25012 H2 TIP3W8680 61.656 14.610 67.724 0.00 0.00 WT1 +ATOM 25013 OH2 TIP3W8681 40.537 14.454 16.224 0.00 0.00 WT1 +ATOM 25014 H1 TIP3W8681 40.532 14.564 17.174 0.00 0.00 WT1 +ATOM 25015 H2 TIP3W8681 40.299 13.537 16.087 0.00 0.00 WT1 +ATOM 25016 OH2 TIP3W8682 31.787 35.763 65.335 0.00 0.00 WT1 +ATOM 25017 H1 TIP3W8682 31.010 36.315 65.248 0.00 0.00 WT1 +ATOM 25018 H2 TIP3W8682 32.435 36.326 65.759 0.00 0.00 WT1 +ATOM 25019 OH2 TIP3W8683 44.854 60.486 10.107 0.00 0.00 WT1 +ATOM 25020 H1 TIP3W8683 45.117 61.281 9.643 0.00 0.00 WT1 +ATOM 25021 H2 TIP3W8683 43.919 60.399 9.922 0.00 0.00 WT1 +ATOM 25022 OH2 TIP3W8684 56.248 55.067 32.149 0.00 0.00 WT1 +ATOM 25023 H1 TIP3W8684 56.880 54.412 32.445 0.00 0.00 WT1 +ATOM 25024 H2 TIP3W8684 56.379 55.117 31.202 0.00 0.00 WT1 +ATOM 25025 OH2 TIP3W8685 61.330 27.254 16.524 0.00 0.00 WT1 +ATOM 25026 H1 TIP3W8685 61.849 28.058 16.546 0.00 0.00 WT1 +ATOM 25027 H2 TIP3W8685 60.428 27.547 16.653 0.00 0.00 WT1 +ATOM 25028 OH2 TIP3W8686 32.579 12.575 69.934 0.00 0.00 WT1 +ATOM 25029 H1 TIP3W8686 32.329 11.849 69.362 0.00 0.00 WT1 +ATOM 25030 H2 TIP3W8686 31.824 13.163 69.920 0.00 0.00 WT1 +ATOM 25031 OH2 TIP3W8687 52.173 32.233 1.392 0.00 0.00 WT1 +ATOM 25032 H1 TIP3W8687 52.862 32.130 0.736 0.00 0.00 WT1 +ATOM 25033 H2 TIP3W8687 52.461 31.694 2.129 0.00 0.00 WT1 +ATOM 25034 OH2 TIP3W8688 69.663 46.891 15.586 0.00 0.00 WT1 +ATOM 25035 H1 TIP3W8688 70.154 46.583 16.348 0.00 0.00 WT1 +ATOM 25036 H2 TIP3W8688 70.202 47.592 15.220 0.00 0.00 WT1 +ATOM 25037 OH2 TIP3W8689 33.031 5.539 43.401 0.00 0.00 WT1 +ATOM 25038 H1 TIP3W8689 33.328 5.890 42.561 0.00 0.00 WT1 +ATOM 25039 H2 TIP3W8689 32.869 4.611 43.229 0.00 0.00 WT1 +ATOM 25040 OH2 TIP3W8690 35.884 39.916 13.432 0.00 0.00 WT1 +ATOM 25041 H1 TIP3W8690 36.515 40.159 14.109 0.00 0.00 WT1 +ATOM 25042 H2 TIP3W8690 35.079 40.371 13.680 0.00 0.00 WT1 +ATOM 25043 OH2 TIP3W8691 43.223 3.216 49.915 0.00 0.00 WT1 +ATOM 25044 H1 TIP3W8691 43.225 2.543 50.595 0.00 0.00 WT1 +ATOM 25045 H2 TIP3W8691 43.139 4.041 50.393 0.00 0.00 WT1 +ATOM 25046 OH2 TIP3W8692 29.570 2.017 54.501 0.00 0.00 WT1 +ATOM 25047 H1 TIP3W8692 30.324 2.507 54.830 0.00 0.00 WT1 +ATOM 25048 H2 TIP3W8692 29.339 2.454 53.681 0.00 0.00 WT1 +ATOM 25049 OH2 TIP3W8693 54.605 66.829 57.553 0.00 0.00 WT1 +ATOM 25050 H1 TIP3W8693 54.247 65.942 57.537 0.00 0.00 WT1 +ATOM 25051 H2 TIP3W8693 54.934 66.939 58.445 0.00 0.00 WT1 +ATOM 25052 OH2 TIP3W8694 28.104 44.478 62.472 0.00 0.00 WT1 +ATOM 25053 H1 TIP3W8694 28.633 43.750 62.146 0.00 0.00 WT1 +ATOM 25054 H2 TIP3W8694 28.067 44.344 63.419 0.00 0.00 WT1 +ATOM 25055 OH2 TIP3W8695 66.255 38.776 1.117 0.00 0.00 WT1 +ATOM 25056 H1 TIP3W8695 66.042 39.687 1.319 0.00 0.00 WT1 +ATOM 25057 H2 TIP3W8695 65.408 38.331 1.089 0.00 0.00 WT1 +ATOM 25058 OH2 TIP3W8696 70.547 11.274 13.745 0.00 0.00 WT1 +ATOM 25059 H1 TIP3W8696 70.388 10.933 12.864 0.00 0.00 WT1 +ATOM 25060 H2 TIP3W8696 69.677 11.340 14.137 0.00 0.00 WT1 +ATOM 25061 OH2 TIP3W8697 37.383 44.678 47.552 0.00 0.00 WT1 +ATOM 25062 H1 TIP3W8697 37.448 44.054 46.829 0.00 0.00 WT1 +ATOM 25063 H2 TIP3W8697 37.211 44.136 48.322 0.00 0.00 WT1 +ATOM 25064 OH2 TIP3W8698 4.788 2.126 20.538 0.00 0.00 WT1 +ATOM 25065 H1 TIP3W8698 4.888 3.070 20.414 0.00 0.00 WT1 +ATOM 25066 H2 TIP3W8698 4.423 2.037 21.418 0.00 0.00 WT1 +ATOM 25067 OH2 TIP3W8699 37.859 22.686 6.805 0.00 0.00 WT1 +ATOM 25068 H1 TIP3W8699 38.131 23.552 6.503 0.00 0.00 WT1 +ATOM 25069 H2 TIP3W8699 37.763 22.781 7.753 0.00 0.00 WT1 +ATOM 25070 OH2 TIP3W8700 70.064 63.584 64.488 0.00 0.00 WT1 +ATOM 25071 H1 TIP3W8700 70.744 63.096 64.952 0.00 0.00 WT1 +ATOM 25072 H2 TIP3W8700 70.228 63.403 63.562 0.00 0.00 WT1 +ATOM 25073 OH2 TIP3W8702 51.721 10.939 22.249 0.00 0.00 WT1 +ATOM 25074 H1 TIP3W8702 51.115 10.554 21.616 0.00 0.00 WT1 +ATOM 25075 H2 TIP3W8702 51.736 10.317 22.976 0.00 0.00 WT1 +ATOM 25076 OH2 TIP3W8703 62.050 48.919 57.266 0.00 0.00 WT1 +ATOM 25077 H1 TIP3W8703 62.882 49.225 56.906 0.00 0.00 WT1 +ATOM 25078 H2 TIP3W8703 61.706 48.322 56.602 0.00 0.00 WT1 +ATOM 25079 OH2 TIP3W8704 36.249 31.831 6.299 0.00 0.00 WT1 +ATOM 25080 H1 TIP3W8704 35.974 32.716 6.537 0.00 0.00 WT1 +ATOM 25081 H2 TIP3W8704 36.951 31.623 6.915 0.00 0.00 WT1 +ATOM 25082 OH2 TIP3W8705 52.052 20.578 68.596 0.00 0.00 WT1 +ATOM 25083 H1 TIP3W8705 51.131 20.784 68.757 0.00 0.00 WT1 +ATOM 25084 H2 TIP3W8705 52.344 21.254 67.984 0.00 0.00 WT1 +ATOM 25085 OH2 TIP3W8706 26.035 2.880 22.770 0.00 0.00 WT1 +ATOM 25086 H1 TIP3W8706 26.639 2.403 22.201 0.00 0.00 WT1 +ATOM 25087 H2 TIP3W8706 25.950 3.742 22.363 0.00 0.00 WT1 +ATOM 25088 OH2 TIP3W8707 32.119 40.545 17.865 0.00 0.00 WT1 +ATOM 25089 H1 TIP3W8707 31.682 39.697 17.951 0.00 0.00 WT1 +ATOM 25090 H2 TIP3W8707 32.784 40.404 17.191 0.00 0.00 WT1 +ATOM 25091 OH2 TIP3W8708 27.397 69.441 37.725 0.00 0.00 WT1 +ATOM 25092 H1 TIP3W8708 27.272 69.600 36.790 0.00 0.00 WT1 +ATOM 25093 H2 TIP3W8708 28.321 69.202 37.806 0.00 0.00 WT1 +ATOM 25094 OH2 TIP3W8709 29.234 61.873 48.491 0.00 0.00 WT1 +ATOM 25095 H1 TIP3W8709 28.449 61.340 48.617 0.00 0.00 WT1 +ATOM 25096 H2 TIP3W8709 29.925 61.239 48.296 0.00 0.00 WT1 +ATOM 25097 OH2 TIP3W8710 16.256 16.916 49.880 0.00 0.00 WT1 +ATOM 25098 H1 TIP3W8710 16.419 17.848 49.736 0.00 0.00 WT1 +ATOM 25099 H2 TIP3W8710 16.520 16.497 49.060 0.00 0.00 WT1 +ATOM 25100 OH2 TIP3W8711 7.980 30.471 16.762 0.00 0.00 WT1 +ATOM 25101 H1 TIP3W8711 8.657 31.127 16.596 0.00 0.00 WT1 +ATOM 25102 H2 TIP3W8711 8.348 29.914 17.448 0.00 0.00 WT1 +ATOM 25103 OH2 TIP3W8712 19.100 4.434 66.474 0.00 0.00 WT1 +ATOM 25104 H1 TIP3W8712 19.239 4.164 65.566 0.00 0.00 WT1 +ATOM 25105 H2 TIP3W8712 19.967 4.381 66.876 0.00 0.00 WT1 +ATOM 25106 OH2 TIP3W8713 32.160 70.071 48.043 0.00 0.00 WT1 +ATOM 25107 H1 TIP3W8713 31.365 69.760 48.477 0.00 0.00 WT1 +ATOM 25108 H2 TIP3W8713 32.415 70.849 48.539 0.00 0.00 WT1 +ATOM 25109 OH2 TIP3W8714 21.345 37.418 28.600 0.00 0.00 WT1 +ATOM 25110 H1 TIP3W8714 22.160 37.179 29.041 0.00 0.00 WT1 +ATOM 25111 H2 TIP3W8714 20.759 36.678 28.763 0.00 0.00 WT1 +ATOM 25112 OH2 TIP3W8715 34.161 41.937 22.190 0.00 0.00 WT1 +ATOM 25113 H1 TIP3W8715 33.841 42.133 21.309 0.00 0.00 WT1 +ATOM 25114 H2 TIP3W8715 33.731 42.583 22.750 0.00 0.00 WT1 +ATOM 25115 OH2 TIP3W8716 17.907 57.678 14.906 0.00 0.00 WT1 +ATOM 25116 H1 TIP3W8716 18.156 58.397 14.325 0.00 0.00 WT1 +ATOM 25117 H2 TIP3W8716 17.604 56.987 14.316 0.00 0.00 WT1 +ATOM 25118 OH2 TIP3W8717 48.664 40.030 7.887 0.00 0.00 WT1 +ATOM 25119 H1 TIP3W8717 47.827 39.625 8.111 0.00 0.00 WT1 +ATOM 25120 H2 TIP3W8717 49.302 39.587 8.447 0.00 0.00 WT1 +ATOM 25121 OH2 TIP3W8718 57.647 38.048 22.361 0.00 0.00 WT1 +ATOM 25122 H1 TIP3W8718 56.806 38.469 22.184 0.00 0.00 WT1 +ATOM 25123 H2 TIP3W8718 57.416 37.225 22.793 0.00 0.00 WT1 +ATOM 25124 OH2 TIP3W8719 28.136 3.333 0.303 0.00 0.00 WT1 +ATOM 25125 H1 TIP3W8719 28.898 3.529 0.848 0.00 0.00 WT1 +ATOM 25126 H2 TIP3W8719 28.189 3.958 -0.419 0.00 0.00 WT1 +ATOM 25127 OH2 TIP3W8720 46.484 6.862 11.811 0.00 0.00 WT1 +ATOM 25128 H1 TIP3W8720 46.538 7.077 10.880 0.00 0.00 WT1 +ATOM 25129 H2 TIP3W8720 46.644 7.693 12.258 0.00 0.00 WT1 +ATOM 25130 OH2 TIP3W8721 54.176 19.210 66.294 0.00 0.00 WT1 +ATOM 25131 H1 TIP3W8721 53.977 19.809 65.573 0.00 0.00 WT1 +ATOM 25132 H2 TIP3W8721 55.122 19.288 66.416 0.00 0.00 WT1 +ATOM 25133 OH2 TIP3W8722 45.756 11.298 24.169 0.00 0.00 WT1 +ATOM 25134 H1 TIP3W8722 46.102 11.933 23.542 0.00 0.00 WT1 +ATOM 25135 H2 TIP3W8722 45.884 10.449 23.745 0.00 0.00 WT1 +ATOM 25136 OH2 TIP3W8723 60.571 48.704 9.800 0.00 0.00 WT1 +ATOM 25137 H1 TIP3W8723 59.787 48.929 9.298 0.00 0.00 WT1 +ATOM 25138 H2 TIP3W8723 60.577 49.328 10.526 0.00 0.00 WT1 +ATOM 25139 OH2 TIP3W8724 48.096 19.756 3.965 0.00 0.00 WT1 +ATOM 25140 H1 TIP3W8724 47.964 20.426 3.294 0.00 0.00 WT1 +ATOM 25141 H2 TIP3W8724 49.038 19.770 4.137 0.00 0.00 WT1 +ATOM 25142 OH2 TIP3W8725 18.813 69.085 9.512 0.00 0.00 WT1 +ATOM 25143 H1 TIP3W8725 18.371 68.239 9.446 0.00 0.00 WT1 +ATOM 25144 H2 TIP3W8725 18.139 69.683 9.834 0.00 0.00 WT1 +ATOM 25145 OH2 TIP3W8726 39.779 27.201 49.749 0.00 0.00 WT1 +ATOM 25146 H1 TIP3W8726 39.672 27.974 49.195 0.00 0.00 WT1 +ATOM 25147 H2 TIP3W8726 40.090 27.546 50.586 0.00 0.00 WT1 +ATOM 25148 OH2 TIP3W8727 67.453 9.357 23.475 0.00 0.00 WT1 +ATOM 25149 H1 TIP3W8727 66.589 9.685 23.723 0.00 0.00 WT1 +ATOM 25150 H2 TIP3W8727 67.767 8.897 24.253 0.00 0.00 WT1 +ATOM 25151 OH2 TIP3W8728 6.849 37.965 7.732 0.00 0.00 WT1 +ATOM 25152 H1 TIP3W8728 6.850 38.728 8.310 0.00 0.00 WT1 +ATOM 25153 H2 TIP3W8728 6.296 38.223 6.995 0.00 0.00 WT1 +ATOM 25154 OH2 TIP3W8729 62.045 14.554 50.149 0.00 0.00 WT1 +ATOM 25155 H1 TIP3W8729 61.815 13.650 50.366 0.00 0.00 WT1 +ATOM 25156 H2 TIP3W8729 61.240 14.925 49.787 0.00 0.00 WT1 +ATOM 25157 OH2 TIP3W8730 5.348 32.669 9.041 0.00 0.00 WT1 +ATOM 25158 H1 TIP3W8730 4.919 33.025 8.263 0.00 0.00 WT1 +ATOM 25159 H2 TIP3W8730 4.956 33.150 9.771 0.00 0.00 WT1 +ATOM 25160 OH2 TIP3W8731 15.628 69.362 10.119 0.00 0.00 WT1 +ATOM 25161 H1 TIP3W8731 15.641 69.589 9.189 0.00 0.00 WT1 +ATOM 25162 H2 TIP3W8731 14.701 69.235 10.321 0.00 0.00 WT1 +ATOM 25163 OH2 TIP3W8732 52.632 24.262 24.816 0.00 0.00 WT1 +ATOM 25164 H1 TIP3W8732 52.085 23.612 25.257 0.00 0.00 WT1 +ATOM 25165 H2 TIP3W8732 52.353 24.230 23.901 0.00 0.00 WT1 +ATOM 25166 OH2 TIP3W8733 48.790 31.414 13.251 0.00 0.00 WT1 +ATOM 25167 H1 TIP3W8733 49.212 30.621 12.921 0.00 0.00 WT1 +ATOM 25168 H2 TIP3W8733 48.117 31.616 12.600 0.00 0.00 WT1 +ATOM 25169 OH2 TIP3W8734 39.126 11.109 69.751 0.00 0.00 WT1 +ATOM 25170 H1 TIP3W8734 39.008 12.004 69.432 0.00 0.00 WT1 +ATOM 25171 H2 TIP3W8734 40.070 11.026 69.889 0.00 0.00 WT1 +ATOM 25172 OH2 TIP3W8735 38.600 58.214 32.948 0.00 0.00 WT1 +ATOM 25173 H1 TIP3W8735 38.026 57.466 33.114 0.00 0.00 WT1 +ATOM 25174 H2 TIP3W8735 38.059 58.827 32.452 0.00 0.00 WT1 +ATOM 25175 OH2 TIP3W8736 58.560 8.441 43.956 0.00 0.00 WT1 +ATOM 25176 H1 TIP3W8736 59.293 9.018 44.169 0.00 0.00 WT1 +ATOM 25177 H2 TIP3W8736 58.041 8.404 44.759 0.00 0.00 WT1 +ATOM 25178 OH2 TIP3W8737 39.762 29.700 66.218 0.00 0.00 WT1 +ATOM 25179 H1 TIP3W8737 39.480 30.604 66.077 0.00 0.00 WT1 +ATOM 25180 H2 TIP3W8737 38.987 29.257 66.563 0.00 0.00 WT1 +ATOM 25181 OH2 TIP3W8738 23.155 12.522 40.041 0.00 0.00 WT1 +ATOM 25182 H1 TIP3W8738 23.801 12.946 40.605 0.00 0.00 WT1 +ATOM 25183 H2 TIP3W8738 22.442 13.157 39.971 0.00 0.00 WT1 +ATOM 25184 OH2 TIP3W8739 9.614 60.910 45.694 0.00 0.00 WT1 +ATOM 25185 H1 TIP3W8739 9.701 61.727 45.203 0.00 0.00 WT1 +ATOM 25186 H2 TIP3W8739 10.485 60.759 46.062 0.00 0.00 WT1 +ATOM 25187 OH2 TIP3W8740 12.173 63.318 6.429 0.00 0.00 WT1 +ATOM 25188 H1 TIP3W8740 12.786 62.586 6.357 0.00 0.00 WT1 +ATOM 25189 H2 TIP3W8740 11.435 62.965 6.926 0.00 0.00 WT1 +ATOM 25190 OH2 TIP3W8741 12.215 53.827 6.932 0.00 0.00 WT1 +ATOM 25191 H1 TIP3W8741 11.678 54.419 7.459 0.00 0.00 WT1 +ATOM 25192 H2 TIP3W8741 12.692 53.301 7.573 0.00 0.00 WT1 +ATOM 25193 OH2 TIP3W8742 17.390 39.499 25.024 0.00 0.00 WT1 +ATOM 25194 H1 TIP3W8742 18.189 39.839 24.620 0.00 0.00 WT1 +ATOM 25195 H2 TIP3W8742 16.908 40.280 25.295 0.00 0.00 WT1 +ATOM 25196 OH2 TIP3W8743 40.533 59.240 50.409 0.00 0.00 WT1 +ATOM 25197 H1 TIP3W8743 40.127 58.501 50.863 0.00 0.00 WT1 +ATOM 25198 H2 TIP3W8743 41.208 59.550 51.012 0.00 0.00 WT1 +ATOM 25199 OH2 TIP3W8744 67.276 7.701 28.424 0.00 0.00 WT1 +ATOM 25200 H1 TIP3W8744 66.465 7.949 28.867 0.00 0.00 WT1 +ATOM 25201 H2 TIP3W8744 67.455 6.812 28.731 0.00 0.00 WT1 +ATOM 25202 OH2 TIP3W8745 60.262 18.472 55.491 0.00 0.00 WT1 +ATOM 25203 H1 TIP3W8745 59.490 18.138 55.036 0.00 0.00 WT1 +ATOM 25204 H2 TIP3W8745 59.912 19.074 56.148 0.00 0.00 WT1 +ATOM 25205 OH2 TIP3W8746 2.102 43.013 40.394 0.00 0.00 WT1 +ATOM 25206 H1 TIP3W8746 2.933 43.371 40.081 0.00 0.00 WT1 +ATOM 25207 H2 TIP3W8746 1.792 43.651 41.036 0.00 0.00 WT1 +ATOM 25208 OH2 TIP3W8747 18.431 12.647 27.312 0.00 0.00 WT1 +ATOM 25209 H1 TIP3W8747 18.899 11.815 27.385 0.00 0.00 WT1 +ATOM 25210 H2 TIP3W8747 19.122 13.303 27.219 0.00 0.00 WT1 +ATOM 25211 OH2 TIP3W8748 13.012 21.558 43.899 0.00 0.00 WT1 +ATOM 25212 H1 TIP3W8748 12.837 21.422 44.830 0.00 0.00 WT1 +ATOM 25213 H2 TIP3W8748 12.926 22.503 43.774 0.00 0.00 WT1 +ATOM 25214 OH2 TIP3W8749 42.800 40.562 46.867 0.00 0.00 WT1 +ATOM 25215 H1 TIP3W8749 43.208 41.376 46.574 0.00 0.00 WT1 +ATOM 25216 H2 TIP3W8749 43.493 39.906 46.791 0.00 0.00 WT1 +ATOM 25217 OH2 TIP3W8750 26.717 22.408 46.468 0.00 0.00 WT1 +ATOM 25218 H1 TIP3W8750 27.559 22.691 46.112 0.00 0.00 WT1 +ATOM 25219 H2 TIP3W8750 26.162 22.280 45.698 0.00 0.00 WT1 +ATOM 25220 OH2 TIP3W8751 5.348 30.190 15.230 0.00 0.00 WT1 +ATOM 25221 H1 TIP3W8751 4.845 30.052 16.033 0.00 0.00 WT1 +ATOM 25222 H2 TIP3W8751 6.231 30.403 15.533 0.00 0.00 WT1 +ATOM 25223 OH2 TIP3W8752 60.601 26.353 4.885 0.00 0.00 WT1 +ATOM 25224 H1 TIP3W8752 60.289 26.293 3.982 0.00 0.00 WT1 +ATOM 25225 H2 TIP3W8752 61.298 27.008 4.855 0.00 0.00 WT1 +ATOM 25226 OH2 TIP3W8753 34.700 13.633 15.687 0.00 0.00 WT1 +ATOM 25227 H1 TIP3W8753 35.577 13.568 15.310 0.00 0.00 WT1 +ATOM 25228 H2 TIP3W8753 34.714 13.033 16.433 0.00 0.00 WT1 +ATOM 25229 OH2 TIP3W8754 68.079 12.515 58.054 0.00 0.00 WT1 +ATOM 25230 H1 TIP3W8754 68.800 12.332 57.451 0.00 0.00 WT1 +ATOM 25231 H2 TIP3W8754 68.256 13.397 58.380 0.00 0.00 WT1 +ATOM 25232 OH2 TIP3W8755 39.138 6.821 18.010 0.00 0.00 WT1 +ATOM 25233 H1 TIP3W8755 39.594 5.981 17.944 0.00 0.00 WT1 +ATOM 25234 H2 TIP3W8755 39.389 7.163 18.868 0.00 0.00 WT1 +ATOM 25235 OH2 TIP3W8756 25.091 33.526 69.037 0.00 0.00 WT1 +ATOM 25236 H1 TIP3W8756 25.757 33.433 68.356 0.00 0.00 WT1 +ATOM 25237 H2 TIP3W8756 24.261 33.548 68.560 0.00 0.00 WT1 +ATOM 25238 OH2 TIP3W8757 50.566 56.082 39.629 0.00 0.00 WT1 +ATOM 25239 H1 TIP3W8757 50.189 55.919 40.494 0.00 0.00 WT1 +ATOM 25240 H2 TIP3W8757 50.128 56.877 39.323 0.00 0.00 WT1 +ATOM 25241 OH2 TIP3W8758 4.543 37.364 17.756 0.00 0.00 WT1 +ATOM 25242 H1 TIP3W8758 4.650 38.088 17.138 0.00 0.00 WT1 +ATOM 25243 H2 TIP3W8758 5.430 37.034 17.894 0.00 0.00 WT1 +ATOM 25244 OH2 TIP3W8759 27.117 8.668 27.860 0.00 0.00 WT1 +ATOM 25245 H1 TIP3W8759 28.066 8.609 27.973 0.00 0.00 WT1 +ATOM 25246 H2 TIP3W8759 26.832 9.278 28.540 0.00 0.00 WT1 +ATOM 25247 OH2 TIP3W8760 59.202 3.933 36.226 0.00 0.00 WT1 +ATOM 25248 H1 TIP3W8760 59.641 3.412 36.898 0.00 0.00 WT1 +ATOM 25249 H2 TIP3W8760 59.553 4.816 36.339 0.00 0.00 WT1 +ATOM 25250 OH2 TIP3W8761 61.848 45.841 14.602 0.00 0.00 WT1 +ATOM 25251 H1 TIP3W8761 62.804 45.897 14.598 0.00 0.00 WT1 +ATOM 25252 H2 TIP3W8761 61.555 46.742 14.734 0.00 0.00 WT1 +ATOM 25253 OH2 TIP3W8762 36.729 5.108 55.849 0.00 0.00 WT1 +ATOM 25254 H1 TIP3W8762 37.468 5.441 56.358 0.00 0.00 WT1 +ATOM 25255 H2 TIP3W8762 36.683 4.179 56.072 0.00 0.00 WT1 +ATOM 25256 OH2 TIP3W8763 45.287 23.183 36.066 0.00 0.00 WT1 +ATOM 25257 H1 TIP3W8763 44.844 22.479 35.593 0.00 0.00 WT1 +ATOM 25258 H2 TIP3W8763 46.103 23.318 35.585 0.00 0.00 WT1 +ATOM 25259 OH2 TIP3W8764 8.499 44.160 55.295 0.00 0.00 WT1 +ATOM 25260 H1 TIP3W8764 9.024 43.429 55.623 0.00 0.00 WT1 +ATOM 25261 H2 TIP3W8764 8.054 44.502 56.071 0.00 0.00 WT1 +ATOM 25262 OH2 TIP3W8765 70.302 31.651 59.946 0.00 0.00 WT1 +ATOM 25263 H1 TIP3W8765 70.803 30.876 59.689 0.00 0.00 WT1 +ATOM 25264 H2 TIP3W8765 69.614 31.312 60.519 0.00 0.00 WT1 +ATOM 25265 OH2 TIP3W8766 6.100 7.375 34.460 0.00 0.00 WT1 +ATOM 25266 H1 TIP3W8766 6.228 8.062 33.807 0.00 0.00 WT1 +ATOM 25267 H2 TIP3W8766 5.387 7.697 35.011 0.00 0.00 WT1 +ATOM 25268 OH2 TIP3W8767 14.625 1.182 42.649 0.00 0.00 WT1 +ATOM 25269 H1 TIP3W8767 15.035 1.033 43.501 0.00 0.00 WT1 +ATOM 25270 H2 TIP3W8767 14.177 2.023 42.741 0.00 0.00 WT1 +ATOM 25271 OH2 TIP3W8768 10.448 61.055 39.281 0.00 0.00 WT1 +ATOM 25272 H1 TIP3W8768 11.037 60.373 39.604 0.00 0.00 WT1 +ATOM 25273 H2 TIP3W8768 9.575 60.761 39.541 0.00 0.00 WT1 +ATOM 25274 OH2 TIP3W8769 6.681 16.767 69.679 0.00 0.00 WT1 +ATOM 25275 H1 TIP3W8769 7.160 16.452 70.445 0.00 0.00 WT1 +ATOM 25276 H2 TIP3W8769 7.327 16.759 68.972 0.00 0.00 WT1 +ATOM 25277 OH2 TIP3W8770 48.189 65.439 48.359 0.00 0.00 WT1 +ATOM 25278 H1 TIP3W8770 48.505 65.892 47.577 0.00 0.00 WT1 +ATOM 25279 H2 TIP3W8770 48.066 64.533 48.078 0.00 0.00 WT1 +ATOM 25280 OH2 TIP3W8771 21.111 46.944 53.492 0.00 0.00 WT1 +ATOM 25281 H1 TIP3W8771 20.568 46.577 52.795 0.00 0.00 WT1 +ATOM 25282 H2 TIP3W8771 21.435 47.771 53.134 0.00 0.00 WT1 +ATOM 25283 OH2 TIP3W8772 54.871 26.933 59.806 0.00 0.00 WT1 +ATOM 25284 H1 TIP3W8772 55.592 26.758 59.200 0.00 0.00 WT1 +ATOM 25285 H2 TIP3W8772 54.084 26.875 59.265 0.00 0.00 WT1 +ATOM 25286 OH2 TIP3W8773 30.020 12.178 21.470 0.00 0.00 WT1 +ATOM 25287 H1 TIP3W8773 30.325 13.049 21.723 0.00 0.00 WT1 +ATOM 25288 H2 TIP3W8773 29.517 11.871 22.224 0.00 0.00 WT1 +ATOM 25289 OH2 TIP3W8774 2.666 36.312 22.669 0.00 0.00 WT1 +ATOM 25290 H1 TIP3W8774 2.925 36.018 21.796 0.00 0.00 WT1 +ATOM 25291 H2 TIP3W8774 3.347 35.971 23.249 0.00 0.00 WT1 +ATOM 25292 OH2 TIP3W8775 3.679 16.935 18.892 0.00 0.00 WT1 +ATOM 25293 H1 TIP3W8775 4.123 17.256 18.107 0.00 0.00 WT1 +ATOM 25294 H2 TIP3W8775 2.873 17.448 18.939 0.00 0.00 WT1 +ATOM 25295 OH2 TIP3W8776 2.900 66.782 28.624 0.00 0.00 WT1 +ATOM 25296 H1 TIP3W8776 2.549 67.359 27.946 0.00 0.00 WT1 +ATOM 25297 H2 TIP3W8776 2.913 67.320 29.415 0.00 0.00 WT1 +ATOM 25298 OH2 TIP3W8777 23.101 48.562 8.164 0.00 0.00 WT1 +ATOM 25299 H1 TIP3W8777 22.260 48.744 7.745 0.00 0.00 WT1 +ATOM 25300 H2 TIP3W8777 22.950 47.761 8.667 0.00 0.00 WT1 +ATOM 25301 OH2 TIP3W8778 59.924 56.024 12.727 0.00 0.00 WT1 +ATOM 25302 H1 TIP3W8778 60.034 55.706 11.831 0.00 0.00 WT1 +ATOM 25303 H2 TIP3W8778 60.244 55.308 13.277 0.00 0.00 WT1 +ATOM 25304 OH2 TIP3W8779 7.300 27.155 69.769 0.00 0.00 WT1 +ATOM 25305 H1 TIP3W8779 6.556 26.579 69.597 0.00 0.00 WT1 +ATOM 25306 H2 TIP3W8779 6.916 28.029 69.839 0.00 0.00 WT1 +ATOM 25307 OH2 TIP3W8780 39.752 9.038 43.005 0.00 0.00 WT1 +ATOM 25308 H1 TIP3W8780 40.033 9.571 42.261 0.00 0.00 WT1 +ATOM 25309 H2 TIP3W8780 39.322 8.280 42.609 0.00 0.00 WT1 +ATOM 25310 OH2 TIP3W8781 24.725 52.911 41.928 0.00 0.00 WT1 +ATOM 25311 H1 TIP3W8781 24.114 52.377 42.436 0.00 0.00 WT1 +ATOM 25312 H2 TIP3W8781 24.267 53.083 41.105 0.00 0.00 WT1 +ATOM 25313 OH2 TIP3W8782 63.083 68.313 37.227 0.00 0.00 WT1 +ATOM 25314 H1 TIP3W8782 62.284 68.655 37.627 0.00 0.00 WT1 +ATOM 25315 H2 TIP3W8782 63.183 67.438 37.602 0.00 0.00 WT1 +ATOM 25316 OH2 TIP3W8783 33.668 35.866 28.390 0.00 0.00 WT1 +ATOM 25317 H1 TIP3W8783 34.414 36.110 28.937 0.00 0.00 WT1 +ATOM 25318 H2 TIP3W8783 33.787 34.931 28.224 0.00 0.00 WT1 +ATOM 25319 OH2 TIP3W8784 15.604 5.057 50.106 0.00 0.00 WT1 +ATOM 25320 H1 TIP3W8784 14.710 5.120 50.442 0.00 0.00 WT1 +ATOM 25321 H2 TIP3W8784 16.021 5.874 50.378 0.00 0.00 WT1 +ATOM 25322 OH2 TIP3W8785 64.521 45.435 9.495 0.00 0.00 WT1 +ATOM 25323 H1 TIP3W8785 64.353 44.948 8.688 0.00 0.00 WT1 +ATOM 25324 H2 TIP3W8785 63.692 45.404 9.972 0.00 0.00 WT1 +ATOM 25325 OH2 TIP3W8786 69.131 65.694 54.697 0.00 0.00 WT1 +ATOM 25326 H1 TIP3W8786 68.460 65.056 54.455 0.00 0.00 WT1 +ATOM 25327 H2 TIP3W8786 68.974 65.867 55.625 0.00 0.00 WT1 +ATOM 25328 OH2 TIP3W8787 46.983 67.532 62.915 0.00 0.00 WT1 +ATOM 25329 H1 TIP3W8787 46.945 67.620 61.963 0.00 0.00 WT1 +ATOM 25330 H2 TIP3W8787 46.921 66.590 63.072 0.00 0.00 WT1 +ATOM 25331 OH2 TIP3W8788 58.166 33.667 2.790 0.00 0.00 WT1 +ATOM 25332 H1 TIP3W8788 57.424 33.550 3.383 0.00 0.00 WT1 +ATOM 25333 H2 TIP3W8788 58.430 34.578 2.913 0.00 0.00 WT1 +ATOM 25334 OH2 TIP3W8789 18.506 63.863 64.989 0.00 0.00 WT1 +ATOM 25335 H1 TIP3W8789 19.001 63.049 64.898 0.00 0.00 WT1 +ATOM 25336 H2 TIP3W8789 17.734 63.738 64.437 0.00 0.00 WT1 +ATOM 25337 OH2 TIP3W8790 35.087 6.693 24.755 0.00 0.00 WT1 +ATOM 25338 H1 TIP3W8790 34.955 6.845 23.819 0.00 0.00 WT1 +ATOM 25339 H2 TIP3W8790 34.537 7.348 25.185 0.00 0.00 WT1 +ATOM 25340 OH2 TIP3W8791 36.704 17.828 10.743 0.00 0.00 WT1 +ATOM 25341 H1 TIP3W8791 37.609 17.518 10.777 0.00 0.00 WT1 +ATOM 25342 H2 TIP3W8791 36.176 17.030 10.759 0.00 0.00 WT1 +ATOM 25343 OH2 TIP3W8793 18.747 31.011 44.990 0.00 0.00 WT1 +ATOM 25344 H1 TIP3W8793 18.585 31.854 44.567 0.00 0.00 WT1 +ATOM 25345 H2 TIP3W8793 19.607 30.742 44.667 0.00 0.00 WT1 +ATOM 25346 OH2 TIP3W8794 55.627 58.656 18.056 0.00 0.00 WT1 +ATOM 25347 H1 TIP3W8794 55.375 59.568 18.197 0.00 0.00 WT1 +ATOM 25348 H2 TIP3W8794 56.532 58.607 18.365 0.00 0.00 WT1 +ATOM 25349 OH2 TIP3W8795 55.010 59.740 47.311 0.00 0.00 WT1 +ATOM 25350 H1 TIP3W8795 55.629 60.447 47.495 0.00 0.00 WT1 +ATOM 25351 H2 TIP3W8795 54.786 59.387 48.172 0.00 0.00 WT1 +ATOM 25352 OH2 TIP3W8796 6.345 36.362 20.592 0.00 0.00 WT1 +ATOM 25353 H1 TIP3W8796 7.273 36.586 20.514 0.00 0.00 WT1 +ATOM 25354 H2 TIP3W8796 6.343 35.461 20.915 0.00 0.00 WT1 +ATOM 25355 OH2 TIP3W8797 69.200 48.075 2.436 0.00 0.00 WT1 +ATOM 25356 H1 TIP3W8797 68.383 47.739 2.804 0.00 0.00 WT1 +ATOM 25357 H2 TIP3W8797 69.442 48.801 3.011 0.00 0.00 WT1 +ATOM 25358 OH2 TIP3W8798 40.184 51.192 33.474 0.00 0.00 WT1 +ATOM 25359 H1 TIP3W8798 40.404 50.286 33.258 0.00 0.00 WT1 +ATOM 25360 H2 TIP3W8798 39.335 51.339 33.057 0.00 0.00 WT1 +ATOM 25361 OH2 TIP3W8799 20.819 46.328 12.434 0.00 0.00 WT1 +ATOM 25362 H1 TIP3W8799 20.647 45.426 12.703 0.00 0.00 WT1 +ATOM 25363 H2 TIP3W8799 21.158 46.754 13.221 0.00 0.00 WT1 +ATOM 25364 OH2 TIP3W8800 26.413 5.062 40.663 0.00 0.00 WT1 +ATOM 25365 H1 TIP3W8800 26.925 4.921 39.866 0.00 0.00 WT1 +ATOM 25366 H2 TIP3W8800 25.518 4.831 40.417 0.00 0.00 WT1 +ATOM 25367 OH2 TIP3W8801 3.991 45.745 56.465 0.00 0.00 WT1 +ATOM 25368 H1 TIP3W8801 3.259 45.166 56.673 0.00 0.00 WT1 +ATOM 25369 H2 TIP3W8801 4.057 46.331 57.219 0.00 0.00 WT1 +ATOM 25370 OH2 TIP3W8802 1.761 9.034 14.597 0.00 0.00 WT1 +ATOM 25371 H1 TIP3W8802 1.325 9.782 14.189 0.00 0.00 WT1 +ATOM 25372 H2 TIP3W8802 1.720 9.214 15.536 0.00 0.00 WT1 +ATOM 25373 OH2 TIP3W8803 45.461 53.915 40.590 0.00 0.00 WT1 +ATOM 25374 H1 TIP3W8803 45.044 54.411 39.885 0.00 0.00 WT1 +ATOM 25375 H2 TIP3W8803 44.902 54.065 41.352 0.00 0.00 WT1 +ATOM 25376 OH2 TIP3W8804 52.568 12.369 4.613 0.00 0.00 WT1 +ATOM 25377 H1 TIP3W8804 52.432 11.835 3.830 0.00 0.00 WT1 +ATOM 25378 H2 TIP3W8804 53.517 12.482 4.664 0.00 0.00 WT1 +ATOM 25379 OH2 TIP3W8805 41.133 24.648 47.986 0.00 0.00 WT1 +ATOM 25380 H1 TIP3W8805 40.372 25.157 47.707 0.00 0.00 WT1 +ATOM 25381 H2 TIP3W8805 40.978 23.772 47.633 0.00 0.00 WT1 +ATOM 25382 OH2 TIP3W8806 59.470 11.668 15.325 0.00 0.00 WT1 +ATOM 25383 H1 TIP3W8806 58.580 11.699 15.676 0.00 0.00 WT1 +ATOM 25384 H2 TIP3W8806 59.977 12.236 15.905 0.00 0.00 WT1 +ATOM 25385 OH2 TIP3W8808 11.417 59.051 6.048 0.00 0.00 WT1 +ATOM 25386 H1 TIP3W8808 10.666 59.625 5.900 0.00 0.00 WT1 +ATOM 25387 H2 TIP3W8808 11.151 58.492 6.779 0.00 0.00 WT1 +ATOM 25388 OH2 TIP3W8809 8.477 37.333 35.170 0.00 0.00 WT1 +ATOM 25389 H1 TIP3W8809 8.076 36.924 34.403 0.00 0.00 WT1 +ATOM 25390 H2 TIP3W8809 9.323 37.653 34.857 0.00 0.00 WT1 +ATOM 25391 OH2 TIP3W8810 43.922 2.502 65.298 0.00 0.00 WT1 +ATOM 25392 H1 TIP3W8810 44.189 3.154 65.945 0.00 0.00 WT1 +ATOM 25393 H2 TIP3W8810 44.032 1.662 65.744 0.00 0.00 WT1 +ATOM 25394 OH2 TIP3W8811 50.808 60.128 52.425 0.00 0.00 WT1 +ATOM 25395 H1 TIP3W8811 51.337 60.867 52.723 0.00 0.00 WT1 +ATOM 25396 H2 TIP3W8811 51.368 59.363 52.556 0.00 0.00 WT1 +ATOM 25397 OH2 TIP3W8812 7.642 40.533 44.330 0.00 0.00 WT1 +ATOM 25398 H1 TIP3W8812 8.596 40.596 44.281 0.00 0.00 WT1 +ATOM 25399 H2 TIP3W8812 7.347 40.670 43.430 0.00 0.00 WT1 +ATOM 25400 OH2 TIP3W8813 28.644 60.229 28.834 0.00 0.00 WT1 +ATOM 25401 H1 TIP3W8813 28.852 61.045 29.290 0.00 0.00 WT1 +ATOM 25402 H2 TIP3W8813 29.410 60.058 28.286 0.00 0.00 WT1 +ATOM 25403 OH2 TIP3W8814 28.479 31.177 34.959 0.00 0.00 WT1 +ATOM 25404 H1 TIP3W8814 29.015 30.553 34.469 0.00 0.00 WT1 +ATOM 25405 H2 TIP3W8814 29.078 31.893 35.172 0.00 0.00 WT1 +ATOM 25406 OH2 TIP3W8815 4.017 62.522 60.484 0.00 0.00 WT1 +ATOM 25407 H1 TIP3W8815 4.567 62.978 59.848 0.00 0.00 WT1 +ATOM 25408 H2 TIP3W8815 4.250 62.913 61.326 0.00 0.00 WT1 +ATOM 25409 OH2 TIP3W8816 8.409 56.274 23.091 0.00 0.00 WT1 +ATOM 25410 H1 TIP3W8816 8.055 55.387 23.020 0.00 0.00 WT1 +ATOM 25411 H2 TIP3W8816 9.351 56.167 22.964 0.00 0.00 WT1 +ATOM 25412 OH2 TIP3W8817 4.009 31.847 68.053 0.00 0.00 WT1 +ATOM 25413 H1 TIP3W8817 4.050 31.133 68.689 0.00 0.00 WT1 +ATOM 25414 H2 TIP3W8817 4.738 31.678 67.456 0.00 0.00 WT1 +ATOM 25415 OH2 TIP3W8818 43.323 3.749 39.241 0.00 0.00 WT1 +ATOM 25416 H1 TIP3W8818 43.098 3.076 39.884 0.00 0.00 WT1 +ATOM 25417 H2 TIP3W8818 44.105 4.170 39.599 0.00 0.00 WT1 +ATOM 25418 OH2 TIP3W8819 37.405 68.275 26.306 0.00 0.00 WT1 +ATOM 25419 H1 TIP3W8819 37.376 68.386 25.356 0.00 0.00 WT1 +ATOM 25420 H2 TIP3W8819 36.486 68.256 26.575 0.00 0.00 WT1 +ATOM 25421 OH2 TIP3W8820 26.427 10.503 63.964 0.00 0.00 WT1 +ATOM 25422 H1 TIP3W8820 27.308 10.748 63.684 0.00 0.00 WT1 +ATOM 25423 H2 TIP3W8820 26.552 10.094 64.820 0.00 0.00 WT1 +ATOM 25424 OH2 TIP3W8821 9.597 66.405 14.672 0.00 0.00 WT1 +ATOM 25425 H1 TIP3W8821 10.105 66.536 15.473 0.00 0.00 WT1 +ATOM 25426 H2 TIP3W8821 10.128 66.805 13.984 0.00 0.00 WT1 +ATOM 25427 OH2 TIP3W8822 52.972 53.046 32.247 0.00 0.00 WT1 +ATOM 25428 H1 TIP3W8822 52.829 53.746 32.883 0.00 0.00 WT1 +ATOM 25429 H2 TIP3W8822 53.318 53.491 31.473 0.00 0.00 WT1 +ATOM 25430 OH2 TIP3W8823 14.932 48.774 42.761 0.00 0.00 WT1 +ATOM 25431 H1 TIP3W8823 15.207 49.107 43.616 0.00 0.00 WT1 +ATOM 25432 H2 TIP3W8823 15.712 48.345 42.409 0.00 0.00 WT1 +ATOM 25433 OH2 TIP3W8824 26.983 10.458 19.835 0.00 0.00 WT1 +ATOM 25434 H1 TIP3W8824 26.981 11.004 19.049 0.00 0.00 WT1 +ATOM 25435 H2 TIP3W8824 26.467 10.953 20.472 0.00 0.00 WT1 +ATOM 25436 OH2 TIP3W8825 49.459 26.484 43.532 0.00 0.00 WT1 +ATOM 25437 H1 TIP3W8825 48.805 25.787 43.476 0.00 0.00 WT1 +ATOM 25438 H2 TIP3W8825 48.954 27.294 43.463 0.00 0.00 WT1 +ATOM 25439 OH2 TIP3W8826 10.247 10.631 38.873 0.00 0.00 WT1 +ATOM 25440 H1 TIP3W8826 10.025 11.068 38.050 0.00 0.00 WT1 +ATOM 25441 H2 TIP3W8826 9.897 11.208 39.552 0.00 0.00 WT1 +ATOM 25442 OH2 TIP3W8827 52.777 23.544 62.350 0.00 0.00 WT1 +ATOM 25443 H1 TIP3W8827 52.661 23.364 61.418 0.00 0.00 WT1 +ATOM 25444 H2 TIP3W8827 51.943 23.296 62.749 0.00 0.00 WT1 +ATOM 25445 OH2 TIP3W8828 63.570 6.833 46.684 0.00 0.00 WT1 +ATOM 25446 H1 TIP3W8828 63.894 7.382 47.397 0.00 0.00 WT1 +ATOM 25447 H2 TIP3W8828 62.887 6.296 47.085 0.00 0.00 WT1 +ATOM 25448 OH2 TIP3W8829 13.021 41.198 14.023 0.00 0.00 WT1 +ATOM 25449 H1 TIP3W8829 13.399 42.038 14.283 0.00 0.00 WT1 +ATOM 25450 H2 TIP3W8829 12.275 41.432 13.471 0.00 0.00 WT1 +ATOM 25451 OH2 TIP3W8830 2.736 67.957 19.290 0.00 0.00 WT1 +ATOM 25452 H1 TIP3W8830 3.554 68.455 19.296 0.00 0.00 WT1 +ATOM 25453 H2 TIP3W8830 2.549 67.791 20.213 0.00 0.00 WT1 +ATOM 25454 OH2 TIP3W8832 13.854 59.335 36.933 0.00 0.00 WT1 +ATOM 25455 H1 TIP3W8832 13.732 58.405 37.124 0.00 0.00 WT1 +ATOM 25456 H2 TIP3W8832 14.544 59.615 37.535 0.00 0.00 WT1 +ATOM 25457 OH2 TIP3W8833 26.427 23.714 20.948 0.00 0.00 WT1 +ATOM 25458 H1 TIP3W8833 25.969 23.315 21.687 0.00 0.00 WT1 +ATOM 25459 H2 TIP3W8833 26.274 24.654 21.050 0.00 0.00 WT1 +ATOM 25460 OH2 TIP3W8834 11.268 32.435 1.394 0.00 0.00 WT1 +ATOM 25461 H1 TIP3W8834 11.441 32.267 2.320 0.00 0.00 WT1 +ATOM 25462 H2 TIP3W8834 12.127 32.379 0.976 0.00 0.00 WT1 +ATOM 25463 OH2 TIP3W8835 9.181 43.728 21.508 0.00 0.00 WT1 +ATOM 25464 H1 TIP3W8835 9.874 44.065 22.076 0.00 0.00 WT1 +ATOM 25465 H2 TIP3W8835 9.596 43.642 20.649 0.00 0.00 WT1 +ATOM 25466 OH2 TIP3W8836 41.921 62.125 46.596 0.00 0.00 WT1 +ATOM 25467 H1 TIP3W8836 42.137 63.054 46.515 0.00 0.00 WT1 +ATOM 25468 H2 TIP3W8836 42.739 61.712 46.873 0.00 0.00 WT1 +ATOM 25469 OH2 TIP3W8837 57.174 27.559 68.792 0.00 0.00 WT1 +ATOM 25470 H1 TIP3W8837 56.826 28.083 68.070 0.00 0.00 WT1 +ATOM 25471 H2 TIP3W8837 56.942 28.052 69.579 0.00 0.00 WT1 +ATOM 25472 OH2 TIP3W8839 29.094 27.198 63.902 0.00 0.00 WT1 +ATOM 25473 H1 TIP3W8839 29.793 26.953 63.296 0.00 0.00 WT1 +ATOM 25474 H2 TIP3W8839 28.302 26.818 63.521 0.00 0.00 WT1 +ATOM 25475 OH2 TIP3W8840 69.318 33.474 36.653 0.00 0.00 WT1 +ATOM 25476 H1 TIP3W8840 69.312 32.619 37.084 0.00 0.00 WT1 +ATOM 25477 H2 TIP3W8840 69.805 34.041 37.251 0.00 0.00 WT1 +ATOM 25478 OH2 TIP3W8841 44.413 60.125 64.982 0.00 0.00 WT1 +ATOM 25479 H1 TIP3W8841 43.475 60.134 64.792 0.00 0.00 WT1 +ATOM 25480 H2 TIP3W8841 44.768 59.449 64.405 0.00 0.00 WT1 +ATOM 25481 OH2 TIP3W8842 53.192 56.221 49.848 0.00 0.00 WT1 +ATOM 25482 H1 TIP3W8842 53.416 56.418 48.939 0.00 0.00 WT1 +ATOM 25483 H2 TIP3W8842 53.602 55.372 50.017 0.00 0.00 WT1 +ATOM 25484 OH2 TIP3W8843 23.647 7.100 31.842 0.00 0.00 WT1 +ATOM 25485 H1 TIP3W8843 24.263 7.264 32.556 0.00 0.00 WT1 +ATOM 25486 H2 TIP3W8843 23.255 7.955 31.663 0.00 0.00 WT1 +ATOM 25487 OH2 TIP3W8844 71.009 60.347 20.860 0.00 0.00 WT1 +ATOM 25488 H1 TIP3W8844 70.958 59.898 20.017 0.00 0.00 WT1 +ATOM 25489 H2 TIP3W8844 70.109 60.350 21.186 0.00 0.00 WT1 +ATOM 25490 OH2 TIP3W8845 69.783 1.145 35.627 0.00 0.00 WT1 +ATOM 25491 H1 TIP3W8845 69.408 1.798 35.037 0.00 0.00 WT1 +ATOM 25492 H2 TIP3W8845 70.375 0.634 35.075 0.00 0.00 WT1 +ATOM 25493 OH2 TIP3W8846 22.179 0.877 53.597 0.00 0.00 WT1 +ATOM 25494 H1 TIP3W8846 21.782 1.745 53.528 0.00 0.00 WT1 +ATOM 25495 H2 TIP3W8846 23.042 1.037 53.978 0.00 0.00 WT1 +ATOM 25496 OH2 TIP3W8847 17.604 57.810 5.348 0.00 0.00 WT1 +ATOM 25497 H1 TIP3W8847 17.466 57.449 6.224 0.00 0.00 WT1 +ATOM 25498 H2 TIP3W8847 18.504 58.133 5.361 0.00 0.00 WT1 +ATOM 25499 OH2 TIP3W8848 56.200 65.678 24.422 0.00 0.00 WT1 +ATOM 25500 H1 TIP3W8848 56.010 64.934 24.993 0.00 0.00 WT1 +ATOM 25501 H2 TIP3W8848 55.554 66.340 24.668 0.00 0.00 WT1 +ATOM 25502 OH2 TIP3W8849 3.080 5.283 63.285 0.00 0.00 WT1 +ATOM 25503 H1 TIP3W8849 3.059 5.034 64.209 0.00 0.00 WT1 +ATOM 25504 H2 TIP3W8849 2.203 5.079 62.961 0.00 0.00 WT1 +ATOM 25505 OH2 TIP3W8850 10.270 19.121 62.506 0.00 0.00 WT1 +ATOM 25506 H1 TIP3W8850 9.683 18.441 62.174 0.00 0.00 WT1 +ATOM 25507 H2 TIP3W8850 10.257 19.006 63.456 0.00 0.00 WT1 +ATOM 25508 OH2 TIP3W8851 10.172 63.751 20.926 0.00 0.00 WT1 +ATOM 25509 H1 TIP3W8851 10.825 63.522 21.587 0.00 0.00 WT1 +ATOM 25510 H2 TIP3W8851 10.541 64.513 20.479 0.00 0.00 WT1 +ATOM 25511 OH2 TIP3W8852 24.088 45.515 8.687 0.00 0.00 WT1 +ATOM 25512 H1 TIP3W8852 23.294 45.088 8.366 0.00 0.00 WT1 +ATOM 25513 H2 TIP3W8852 23.789 46.065 9.411 0.00 0.00 WT1 +ATOM 25514 OH2 TIP3W8853 44.725 3.760 67.613 0.00 0.00 WT1 +ATOM 25515 H1 TIP3W8853 45.568 3.307 67.619 0.00 0.00 WT1 +ATOM 25516 H2 TIP3W8853 44.412 3.697 68.515 0.00 0.00 WT1 +ATOM 25517 OH2 TIP3W8854 67.515 1.848 6.999 0.00 0.00 WT1 +ATOM 25518 H1 TIP3W8854 68.111 1.293 6.496 0.00 0.00 WT1 +ATOM 25519 H2 TIP3W8854 67.696 2.736 6.691 0.00 0.00 WT1 +ATOM 25520 OH2 TIP3W8855 15.691 61.924 59.751 0.00 0.00 WT1 +ATOM 25521 H1 TIP3W8855 15.723 61.605 58.849 0.00 0.00 WT1 +ATOM 25522 H2 TIP3W8855 14.943 62.520 59.768 0.00 0.00 WT1 +ATOM 25523 OH2 TIP3W8856 53.091 6.825 67.618 0.00 0.00 WT1 +ATOM 25524 H1 TIP3W8856 53.895 7.334 67.724 0.00 0.00 WT1 +ATOM 25525 H2 TIP3W8856 52.494 7.181 68.276 0.00 0.00 WT1 +ATOM 25526 OH2 TIP3W8857 63.381 64.953 47.206 0.00 0.00 WT1 +ATOM 25527 H1 TIP3W8857 64.217 65.420 47.187 0.00 0.00 WT1 +ATOM 25528 H2 TIP3W8857 63.553 64.176 47.737 0.00 0.00 WT1 +ATOM 25529 OH2 TIP3W8858 19.685 51.293 64.685 0.00 0.00 WT1 +ATOM 25530 H1 TIP3W8858 19.403 50.662 64.023 0.00 0.00 WT1 +ATOM 25531 H2 TIP3W8858 20.389 50.846 65.157 0.00 0.00 WT1 +ATOM 25532 OH2 TIP3W8859 39.875 59.358 0.825 0.00 0.00 WT1 +ATOM 25533 H1 TIP3W8859 39.282 58.745 0.392 0.00 0.00 WT1 +ATOM 25534 H2 TIP3W8859 39.304 59.902 1.368 0.00 0.00 WT1 +ATOM 25535 OH2 TIP3W8860 47.645 59.938 45.346 0.00 0.00 WT1 +ATOM 25536 H1 TIP3W8860 48.012 60.158 46.203 0.00 0.00 WT1 +ATOM 25537 H2 TIP3W8860 47.842 60.698 44.799 0.00 0.00 WT1 +ATOM 25538 OH2 TIP3W8861 29.126 5.090 60.235 0.00 0.00 WT1 +ATOM 25539 H1 TIP3W8861 28.206 4.944 60.014 0.00 0.00 WT1 +ATOM 25540 H2 TIP3W8861 29.545 5.293 59.398 0.00 0.00 WT1 +ATOM 25541 OH2 TIP3W8862 11.489 46.097 64.414 0.00 0.00 WT1 +ATOM 25542 H1 TIP3W8862 10.584 45.817 64.282 0.00 0.00 WT1 +ATOM 25543 H2 TIP3W8862 11.983 45.643 63.732 0.00 0.00 WT1 +ATOM 25544 OH2 TIP3W8863 8.824 25.756 4.547 0.00 0.00 WT1 +ATOM 25545 H1 TIP3W8863 8.415 26.526 4.941 0.00 0.00 WT1 +ATOM 25546 H2 TIP3W8863 9.436 26.112 3.903 0.00 0.00 WT1 +ATOM 25547 OH2 TIP3W8864 42.732 5.697 50.960 0.00 0.00 WT1 +ATOM 25548 H1 TIP3W8864 42.213 6.140 51.631 0.00 0.00 WT1 +ATOM 25549 H2 TIP3W8864 42.101 5.474 50.276 0.00 0.00 WT1 +ATOM 25550 OH2 TIP3W8865 12.022 7.688 31.017 0.00 0.00 WT1 +ATOM 25551 H1 TIP3W8865 11.602 6.905 30.660 0.00 0.00 WT1 +ATOM 25552 H2 TIP3W8865 12.900 7.684 30.633 0.00 0.00 WT1 +ATOM 25553 OH2 TIP3W8866 7.778 24.884 7.986 0.00 0.00 WT1 +ATOM 25554 H1 TIP3W8866 7.476 25.083 8.872 0.00 0.00 WT1 +ATOM 25555 H2 TIP3W8866 8.378 25.598 7.771 0.00 0.00 WT1 +ATOM 25556 OH2 TIP3W8867 5.860 53.079 58.703 0.00 0.00 WT1 +ATOM 25557 H1 TIP3W8867 6.281 53.331 57.881 0.00 0.00 WT1 +ATOM 25558 H2 TIP3W8867 6.243 52.228 58.917 0.00 0.00 WT1 +ATOM 25559 OH2 TIP3W8868 33.430 32.780 20.186 0.00 0.00 WT1 +ATOM 25560 H1 TIP3W8868 33.579 31.880 19.895 0.00 0.00 WT1 +ATOM 25561 H2 TIP3W8868 34.105 32.934 20.847 0.00 0.00 WT1 +ATOM 25562 OH2 TIP3W8869 70.106 50.033 4.043 0.00 0.00 WT1 +ATOM 25563 H1 TIP3W8869 70.902 50.377 4.448 0.00 0.00 WT1 +ATOM 25564 H2 TIP3W8869 69.414 50.224 4.677 0.00 0.00 WT1 +ATOM 25565 OH2 TIP3W8870 44.956 22.918 22.213 0.00 0.00 WT1 +ATOM 25566 H1 TIP3W8870 45.612 22.296 21.899 0.00 0.00 WT1 +ATOM 25567 H2 TIP3W8870 45.396 23.767 22.186 0.00 0.00 WT1 +ATOM 25568 OH2 TIP3W8871 45.073 49.295 7.025 0.00 0.00 WT1 +ATOM 25569 H1 TIP3W8871 44.363 48.766 7.389 0.00 0.00 WT1 +ATOM 25570 H2 TIP3W8871 45.566 49.593 7.789 0.00 0.00 WT1 +ATOM 25571 OH2 TIP3W8872 18.391 52.906 20.611 0.00 0.00 WT1 +ATOM 25572 H1 TIP3W8872 18.885 53.215 19.851 0.00 0.00 WT1 +ATOM 25573 H2 TIP3W8872 18.007 52.077 20.325 0.00 0.00 WT1 +ATOM 25574 OH2 TIP3W8873 44.575 12.487 33.816 0.00 0.00 WT1 +ATOM 25575 H1 TIP3W8873 44.009 12.075 33.164 0.00 0.00 WT1 +ATOM 25576 H2 TIP3W8873 45.141 11.780 34.125 0.00 0.00 WT1 +ATOM 25577 OH2 TIP3W8874 41.505 8.924 54.477 0.00 0.00 WT1 +ATOM 25578 H1 TIP3W8874 40.902 8.608 55.150 0.00 0.00 WT1 +ATOM 25579 H2 TIP3W8874 41.881 8.129 54.099 0.00 0.00 WT1 +ATOM 25580 OH2 TIP3W8875 47.564 51.814 1.262 0.00 0.00 WT1 +ATOM 25581 H1 TIP3W8875 46.685 51.687 0.904 0.00 0.00 WT1 +ATOM 25582 H2 TIP3W8875 47.578 51.283 2.059 0.00 0.00 WT1 +ATOM 25583 OH2 TIP3W8876 65.160 14.997 31.939 0.00 0.00 WT1 +ATOM 25584 H1 TIP3W8876 65.726 15.222 32.677 0.00 0.00 WT1 +ATOM 25585 H2 TIP3W8876 65.760 14.672 31.267 0.00 0.00 WT1 +ATOM 25586 OH2 TIP3W8877 39.651 49.419 50.354 0.00 0.00 WT1 +ATOM 25587 H1 TIP3W8877 38.765 49.453 49.994 0.00 0.00 WT1 +ATOM 25588 H2 TIP3W8877 40.159 50.010 49.799 0.00 0.00 WT1 +ATOM 25589 OH2 TIP3W8878 40.066 39.395 52.746 0.00 0.00 WT1 +ATOM 25590 H1 TIP3W8878 40.024 39.398 51.790 0.00 0.00 WT1 +ATOM 25591 H2 TIP3W8878 40.833 38.861 52.951 0.00 0.00 WT1 +ATOM 25592 OH2 TIP3W8879 30.755 48.462 60.242 0.00 0.00 WT1 +ATOM 25593 H1 TIP3W8879 30.396 48.285 59.373 0.00 0.00 WT1 +ATOM 25594 H2 TIP3W8879 30.540 47.682 60.754 0.00 0.00 WT1 +ATOM 25595 OH2 TIP3W8880 16.872 11.021 59.144 0.00 0.00 WT1 +ATOM 25596 H1 TIP3W8880 17.438 10.438 58.639 0.00 0.00 WT1 +ATOM 25597 H2 TIP3W8880 17.156 11.902 58.900 0.00 0.00 WT1 +ATOM 25598 OH2 TIP3W8881 27.577 8.338 62.471 0.00 0.00 WT1 +ATOM 25599 H1 TIP3W8881 27.395 7.444 62.182 0.00 0.00 WT1 +ATOM 25600 H2 TIP3W8881 26.713 8.739 62.569 0.00 0.00 WT1 +ATOM 25601 OH2 TIP3W8882 64.529 70.201 48.510 0.00 0.00 WT1 +ATOM 25602 H1 TIP3W8882 63.802 69.809 48.993 0.00 0.00 WT1 +ATOM 25603 H2 TIP3W8882 64.812 70.934 49.056 0.00 0.00 WT1 +ATOM 25604 OH2 TIP3W8883 55.824 47.971 32.075 0.00 0.00 WT1 +ATOM 25605 H1 TIP3W8883 55.725 47.195 31.523 0.00 0.00 WT1 +ATOM 25606 H2 TIP3W8883 55.354 47.754 32.880 0.00 0.00 WT1 +ATOM 25607 OH2 TIP3W8884 64.138 49.738 40.551 0.00 0.00 WT1 +ATOM 25608 H1 TIP3W8884 63.587 50.224 39.937 0.00 0.00 WT1 +ATOM 25609 H2 TIP3W8884 65.029 49.863 40.224 0.00 0.00 WT1 +ATOM 25610 OH2 TIP3W8885 58.761 11.323 66.169 0.00 0.00 WT1 +ATOM 25611 H1 TIP3W8885 58.800 12.251 65.938 0.00 0.00 WT1 +ATOM 25612 H2 TIP3W8885 59.575 11.160 66.645 0.00 0.00 WT1 +ATOM 25613 OH2 TIP3W8886 57.786 49.501 38.185 0.00 0.00 WT1 +ATOM 25614 H1 TIP3W8886 58.301 49.245 38.950 0.00 0.00 WT1 +ATOM 25615 H2 TIP3W8886 58.183 49.022 37.458 0.00 0.00 WT1 +ATOM 25616 OH2 TIP3W8887 32.432 8.369 17.602 0.00 0.00 WT1 +ATOM 25617 H1 TIP3W8887 31.882 8.535 18.367 0.00 0.00 WT1 +ATOM 25618 H2 TIP3W8887 31.908 7.788 17.051 0.00 0.00 WT1 +ATOM 25619 OH2 TIP3W8888 70.517 40.928 10.475 0.00 0.00 WT1 +ATOM 25620 H1 TIP3W8888 69.578 41.080 10.365 0.00 0.00 WT1 +ATOM 25621 H2 TIP3W8888 70.587 40.439 11.295 0.00 0.00 WT1 +ATOM 25622 OH2 TIP3W8889 50.227 50.162 48.557 0.00 0.00 WT1 +ATOM 25623 H1 TIP3W8889 50.156 50.184 49.511 0.00 0.00 WT1 +ATOM 25624 H2 TIP3W8889 49.584 50.803 48.253 0.00 0.00 WT1 +ATOM 25625 OH2 TIP3W8890 6.019 63.008 11.374 0.00 0.00 WT1 +ATOM 25626 H1 TIP3W8890 6.071 62.662 12.265 0.00 0.00 WT1 +ATOM 25627 H2 TIP3W8890 6.658 63.720 11.355 0.00 0.00 WT1 +ATOM 25628 OH2 TIP3W8891 13.499 57.933 68.846 0.00 0.00 WT1 +ATOM 25629 H1 TIP3W8891 13.200 58.497 69.559 0.00 0.00 WT1 +ATOM 25630 H2 TIP3W8891 13.727 57.107 69.272 0.00 0.00 WT1 +ATOM 25631 OH2 TIP3W8893 50.927 18.395 21.440 0.00 0.00 WT1 +ATOM 25632 H1 TIP3W8893 50.544 17.586 21.778 0.00 0.00 WT1 +ATOM 25633 H2 TIP3W8893 51.863 18.207 21.371 0.00 0.00 WT1 +ATOM 25634 OH2 TIP3W8894 17.701 3.625 9.644 0.00 0.00 WT1 +ATOM 25635 H1 TIP3W8894 18.024 4.519 9.753 0.00 0.00 WT1 +ATOM 25636 H2 TIP3W8894 17.588 3.300 10.538 0.00 0.00 WT1 +ATOM 25637 OH2 TIP3W8895 68.942 17.472 22.192 0.00 0.00 WT1 +ATOM 25638 H1 TIP3W8895 69.635 17.659 21.559 0.00 0.00 WT1 +ATOM 25639 H2 TIP3W8895 68.622 16.603 21.948 0.00 0.00 WT1 +ATOM 25640 OH2 TIP3W8896 63.881 62.301 63.072 0.00 0.00 WT1 +ATOM 25641 H1 TIP3W8896 63.217 61.678 63.365 0.00 0.00 WT1 +ATOM 25642 H2 TIP3W8896 63.769 63.059 63.646 0.00 0.00 WT1 +ATOM 25643 OH2 TIP3W8897 3.069 6.645 52.353 0.00 0.00 WT1 +ATOM 25644 H1 TIP3W8897 3.772 6.654 53.003 0.00 0.00 WT1 +ATOM 25645 H2 TIP3W8897 2.602 5.825 52.516 0.00 0.00 WT1 +ATOM 25646 OH2 TIP3W8898 44.918 21.628 51.746 0.00 0.00 WT1 +ATOM 25647 H1 TIP3W8898 45.229 21.309 52.593 0.00 0.00 WT1 +ATOM 25648 H2 TIP3W8898 44.013 21.894 51.907 0.00 0.00 WT1 +ATOM 25649 OH2 TIP3W8899 26.843 16.176 16.193 0.00 0.00 WT1 +ATOM 25650 H1 TIP3W8899 26.819 17.087 15.899 0.00 0.00 WT1 +ATOM 25651 H2 TIP3W8899 27.041 15.675 15.402 0.00 0.00 WT1 +ATOM 25652 OH2 TIP3W8900 39.971 35.380 55.115 0.00 0.00 WT1 +ATOM 25653 H1 TIP3W8900 40.304 34.609 55.575 0.00 0.00 WT1 +ATOM 25654 H2 TIP3W8900 39.888 35.099 54.204 0.00 0.00 WT1 +ATOM 25655 OH2 TIP3W8901 59.597 13.276 3.236 0.00 0.00 WT1 +ATOM 25656 H1 TIP3W8901 59.513 12.323 3.194 0.00 0.00 WT1 +ATOM 25657 H2 TIP3W8901 59.144 13.591 2.455 0.00 0.00 WT1 +ATOM 25658 OH2 TIP3W8902 56.064 13.072 28.635 0.00 0.00 WT1 +ATOM 25659 H1 TIP3W8902 56.666 12.635 28.033 0.00 0.00 WT1 +ATOM 25660 H2 TIP3W8902 55.228 13.088 28.169 0.00 0.00 WT1 +ATOM 25661 OH2 TIP3W8903 54.933 67.095 62.987 0.00 0.00 WT1 +ATOM 25662 H1 TIP3W8903 55.541 67.825 62.874 0.00 0.00 WT1 +ATOM 25663 H2 TIP3W8903 55.216 66.670 63.797 0.00 0.00 WT1 +ATOM 25664 OH2 TIP3W8904 30.706 8.908 58.158 0.00 0.00 WT1 +ATOM 25665 H1 TIP3W8904 30.459 9.391 57.369 0.00 0.00 WT1 +ATOM 25666 H2 TIP3W8904 30.702 9.566 58.853 0.00 0.00 WT1 +ATOM 25667 OH2 TIP3W8905 58.051 45.480 37.777 0.00 0.00 WT1 +ATOM 25668 H1 TIP3W8905 57.333 44.869 37.940 0.00 0.00 WT1 +ATOM 25669 H2 TIP3W8905 57.759 46.000 37.028 0.00 0.00 WT1 +ATOM 25670 OH2 TIP3W8906 0.662 26.242 10.455 0.00 0.00 WT1 +ATOM 25671 H1 TIP3W8906 1.500 26.316 9.998 0.00 0.00 WT1 +ATOM 25672 H2 TIP3W8906 0.798 26.704 11.283 0.00 0.00 WT1 +ATOM 25673 OH2 TIP3W8907 23.664 49.319 26.706 0.00 0.00 WT1 +ATOM 25674 H1 TIP3W8907 22.868 49.766 26.419 0.00 0.00 WT1 +ATOM 25675 H2 TIP3W8907 23.434 48.943 27.556 0.00 0.00 WT1 +ATOM 25676 OH2 TIP3W8908 69.207 64.099 10.429 0.00 0.00 WT1 +ATOM 25677 H1 TIP3W8908 68.743 64.818 10.000 0.00 0.00 WT1 +ATOM 25678 H2 TIP3W8908 69.273 64.369 11.345 0.00 0.00 WT1 +ATOM 25679 OH2 TIP3W8909 4.582 66.329 53.429 0.00 0.00 WT1 +ATOM 25680 H1 TIP3W8909 4.329 66.964 54.100 0.00 0.00 WT1 +ATOM 25681 H2 TIP3W8909 4.483 65.478 53.855 0.00 0.00 WT1 +ATOM 25682 OH2 TIP3W8910 47.323 47.908 10.637 0.00 0.00 WT1 +ATOM 25683 H1 TIP3W8910 48.154 47.802 11.100 0.00 0.00 WT1 +ATOM 25684 H2 TIP3W8910 46.685 47.446 11.179 0.00 0.00 WT1 +ATOM 25685 OH2 TIP3W8911 69.033 62.888 27.921 0.00 0.00 WT1 +ATOM 25686 H1 TIP3W8911 68.082 62.972 27.994 0.00 0.00 WT1 +ATOM 25687 H2 TIP3W8911 69.266 62.219 28.564 0.00 0.00 WT1 +ATOM 25688 OH2 TIP3W8912 19.515 7.234 3.480 0.00 0.00 WT1 +ATOM 25689 H1 TIP3W8912 19.671 8.150 3.252 0.00 0.00 WT1 +ATOM 25690 H2 TIP3W8912 18.893 7.270 4.206 0.00 0.00 WT1 +ATOM 25691 OH2 TIP3W8913 57.371 29.649 63.647 0.00 0.00 WT1 +ATOM 25692 H1 TIP3W8913 56.836 28.932 63.307 0.00 0.00 WT1 +ATOM 25693 H2 TIP3W8913 56.964 29.875 64.483 0.00 0.00 WT1 +ATOM 25694 OH2 TIP3W8914 50.896 12.546 45.928 0.00 0.00 WT1 +ATOM 25695 H1 TIP3W8914 50.636 13.432 46.179 0.00 0.00 WT1 +ATOM 25696 H2 TIP3W8914 50.281 11.976 46.390 0.00 0.00 WT1 +ATOM 25697 OH2 TIP3W8915 37.629 43.533 63.040 0.00 0.00 WT1 +ATOM 25698 H1 TIP3W8915 38.286 44.085 63.465 0.00 0.00 WT1 +ATOM 25699 H2 TIP3W8915 38.057 43.221 62.243 0.00 0.00 WT1 +ATOM 25700 OH2 TIP3W8916 11.322 31.624 44.059 0.00 0.00 WT1 +ATOM 25701 H1 TIP3W8916 11.136 32.525 43.796 0.00 0.00 WT1 +ATOM 25702 H2 TIP3W8916 11.973 31.319 43.426 0.00 0.00 WT1 +ATOM 25703 OH2 TIP3W8917 26.529 26.776 28.321 0.00 0.00 WT1 +ATOM 25704 H1 TIP3W8917 25.841 26.363 28.843 0.00 0.00 WT1 +ATOM 25705 H2 TIP3W8917 26.252 27.688 28.238 0.00 0.00 WT1 +ATOM 25706 OH2 TIP3W8918 50.403 39.999 62.635 0.00 0.00 WT1 +ATOM 25707 H1 TIP3W8918 50.423 40.633 61.917 0.00 0.00 WT1 +ATOM 25708 H2 TIP3W8918 51.231 40.133 63.096 0.00 0.00 WT1 +ATOM 25709 OH2 TIP3W8919 54.389 5.152 64.270 0.00 0.00 WT1 +ATOM 25710 H1 TIP3W8919 54.933 4.471 63.874 0.00 0.00 WT1 +ATOM 25711 H2 TIP3W8919 53.551 4.721 64.440 0.00 0.00 WT1 +ATOM 25712 OH2 TIP3W8920 28.710 53.535 45.297 0.00 0.00 WT1 +ATOM 25713 H1 TIP3W8920 28.079 52.820 45.369 0.00 0.00 WT1 +ATOM 25714 H2 TIP3W8920 28.639 53.828 44.389 0.00 0.00 WT1 +ATOM 25715 OH2 TIP3W8921 16.361 40.623 34.633 0.00 0.00 WT1 +ATOM 25716 H1 TIP3W8921 16.944 41.269 34.235 0.00 0.00 WT1 +ATOM 25717 H2 TIP3W8921 16.505 40.717 35.575 0.00 0.00 WT1 +ATOM 25718 OH2 TIP3W8922 58.031 11.949 38.097 0.00 0.00 WT1 +ATOM 25719 H1 TIP3W8922 58.709 11.775 38.749 0.00 0.00 WT1 +ATOM 25720 H2 TIP3W8922 57.417 11.220 38.188 0.00 0.00 WT1 +ATOM 25721 OH2 TIP3W8923 10.308 65.929 43.256 0.00 0.00 WT1 +ATOM 25722 H1 TIP3W8923 10.012 66.457 42.514 0.00 0.00 WT1 +ATOM 25723 H2 TIP3W8923 11.214 66.203 43.399 0.00 0.00 WT1 +ATOM 25724 OH2 TIP3W8924 24.013 4.183 55.928 0.00 0.00 WT1 +ATOM 25725 H1 TIP3W8924 24.956 4.342 55.969 0.00 0.00 WT1 +ATOM 25726 H2 TIP3W8924 23.621 5.056 55.953 0.00 0.00 WT1 +ATOM 25727 OH2 TIP3W8926 67.388 2.778 39.461 0.00 0.00 WT1 +ATOM 25728 H1 TIP3W8926 67.862 2.808 40.292 0.00 0.00 WT1 +ATOM 25729 H2 TIP3W8926 68.061 2.592 38.807 0.00 0.00 WT1 +ATOM 25730 OH2 TIP3W8927 9.071 35.344 41.478 0.00 0.00 WT1 +ATOM 25731 H1 TIP3W8927 8.474 34.706 41.088 0.00 0.00 WT1 +ATOM 25732 H2 TIP3W8927 8.626 35.635 42.274 0.00 0.00 WT1 +ATOM 25733 OH2 TIP3W8928 17.462 67.023 49.512 0.00 0.00 WT1 +ATOM 25734 H1 TIP3W8928 16.524 67.127 49.357 0.00 0.00 WT1 +ATOM 25735 H2 TIP3W8928 17.662 67.649 50.208 0.00 0.00 WT1 +ATOM 25736 OH2 TIP3W8929 29.409 31.248 66.638 0.00 0.00 WT1 +ATOM 25737 H1 TIP3W8929 29.354 32.158 66.346 0.00 0.00 WT1 +ATOM 25738 H2 TIP3W8929 29.619 30.754 65.846 0.00 0.00 WT1 +ATOM 25739 OH2 TIP3W8930 6.038 10.122 51.011 0.00 0.00 WT1 +ATOM 25740 H1 TIP3W8930 5.649 10.726 51.644 0.00 0.00 WT1 +ATOM 25741 H2 TIP3W8930 5.740 10.442 50.159 0.00 0.00 WT1 +ATOM 25742 OH2 TIP3W8931 49.904 43.361 4.474 0.00 0.00 WT1 +ATOM 25743 H1 TIP3W8931 49.274 42.657 4.325 0.00 0.00 WT1 +ATOM 25744 H2 TIP3W8931 49.386 44.071 4.853 0.00 0.00 WT1 +ATOM 25745 OH2 TIP3W8932 49.045 46.732 31.528 0.00 0.00 WT1 +ATOM 25746 H1 TIP3W8932 49.000 46.246 32.351 0.00 0.00 WT1 +ATOM 25747 H2 TIP3W8932 49.901 46.506 31.163 0.00 0.00 WT1 +ATOM 25748 OH2 TIP3W8933 4.193 19.141 43.745 0.00 0.00 WT1 +ATOM 25749 H1 TIP3W8933 3.999 19.055 44.678 0.00 0.00 WT1 +ATOM 25750 H2 TIP3W8933 5.149 19.170 43.701 0.00 0.00 WT1 +ATOM 25751 OH2 TIP3W8934 38.963 57.459 69.276 0.00 0.00 WT1 +ATOM 25752 H1 TIP3W8934 38.548 57.370 68.418 0.00 0.00 WT1 +ATOM 25753 H2 TIP3W8934 38.918 56.582 69.657 0.00 0.00 WT1 +ATOM 25754 OH2 TIP3W8935 16.826 27.652 32.943 0.00 0.00 WT1 +ATOM 25755 H1 TIP3W8935 16.503 27.345 33.790 0.00 0.00 WT1 +ATOM 25756 H2 TIP3W8935 17.770 27.744 33.065 0.00 0.00 WT1 +ATOM 25757 OH2 TIP3W8936 38.710 69.398 45.396 0.00 0.00 WT1 +ATOM 25758 H1 TIP3W8936 38.993 68.710 45.998 0.00 0.00 WT1 +ATOM 25759 H2 TIP3W8936 39.030 70.209 45.791 0.00 0.00 WT1 +ATOM 25760 OH2 TIP3W8937 58.170 18.145 54.041 0.00 0.00 WT1 +ATOM 25761 H1 TIP3W8937 57.319 17.758 54.246 0.00 0.00 WT1 +ATOM 25762 H2 TIP3W8937 58.314 17.932 53.119 0.00 0.00 WT1 +ATOM 25763 OH2 TIP3W8938 50.446 17.420 6.699 0.00 0.00 WT1 +ATOM 25764 H1 TIP3W8938 49.507 17.374 6.877 0.00 0.00 WT1 +ATOM 25765 H2 TIP3W8938 50.830 16.746 7.260 0.00 0.00 WT1 +ATOM 25766 OH2 TIP3W8939 35.014 9.555 42.716 0.00 0.00 WT1 +ATOM 25767 H1 TIP3W8939 35.183 9.719 41.788 0.00 0.00 WT1 +ATOM 25768 H2 TIP3W8939 35.796 9.878 43.163 0.00 0.00 WT1 +ATOM 25769 OH2 TIP3W8940 58.186 48.374 45.072 0.00 0.00 WT1 +ATOM 25770 H1 TIP3W8940 58.808 48.954 44.631 0.00 0.00 WT1 +ATOM 25771 H2 TIP3W8940 58.568 48.227 45.938 0.00 0.00 WT1 +ATOM 25772 OH2 TIP3W8941 27.638 6.849 57.459 0.00 0.00 WT1 +ATOM 25773 H1 TIP3W8941 27.146 7.628 57.200 0.00 0.00 WT1 +ATOM 25774 H2 TIP3W8941 28.512 6.986 57.095 0.00 0.00 WT1 +ATOM 25775 OH2 TIP3W8942 41.840 15.599 66.440 0.00 0.00 WT1 +ATOM 25776 H1 TIP3W8942 42.750 15.389 66.231 0.00 0.00 WT1 +ATOM 25777 H2 TIP3W8942 41.691 16.452 66.031 0.00 0.00 WT1 +ATOM 25778 OH2 TIP3W8943 38.117 56.657 23.083 0.00 0.00 WT1 +ATOM 25779 H1 TIP3W8943 38.336 57.277 22.388 0.00 0.00 WT1 +ATOM 25780 H2 TIP3W8943 38.954 56.257 23.320 0.00 0.00 WT1 +ATOM 25781 OH2 TIP3W8944 32.890 15.555 37.591 0.00 0.00 WT1 +ATOM 25782 H1 TIP3W8944 33.243 15.012 38.296 0.00 0.00 WT1 +ATOM 25783 H2 TIP3W8944 32.071 15.126 37.345 0.00 0.00 WT1 +ATOM 25784 OH2 TIP3W8945 61.843 30.442 8.397 0.00 0.00 WT1 +ATOM 25785 H1 TIP3W8945 61.194 31.145 8.395 0.00 0.00 WT1 +ATOM 25786 H2 TIP3W8945 61.478 29.776 7.814 0.00 0.00 WT1 +ATOM 25787 OH2 TIP3W8946 39.404 12.291 63.508 0.00 0.00 WT1 +ATOM 25788 H1 TIP3W8946 38.640 12.821 63.282 0.00 0.00 WT1 +ATOM 25789 H2 TIP3W8946 39.803 12.074 62.665 0.00 0.00 WT1 +ATOM 25790 OH2 TIP3W8947 40.044 45.448 56.417 0.00 0.00 WT1 +ATOM 25791 H1 TIP3W8947 40.771 44.860 56.620 0.00 0.00 WT1 +ATOM 25792 H2 TIP3W8947 39.362 45.213 57.047 0.00 0.00 WT1 +ATOM 25793 OH2 TIP3W8948 25.130 16.506 70.073 0.00 0.00 WT1 +ATOM 25794 H1 TIP3W8948 25.057 16.502 69.119 0.00 0.00 WT1 +ATOM 25795 H2 TIP3W8948 24.472 15.877 70.367 0.00 0.00 WT1 +ATOM 25796 OH2 TIP3W8949 35.182 53.342 11.248 0.00 0.00 WT1 +ATOM 25797 H1 TIP3W8949 36.124 53.509 11.275 0.00 0.00 WT1 +ATOM 25798 H2 TIP3W8949 35.109 52.400 11.097 0.00 0.00 WT1 +ATOM 25799 OH2 TIP3W8950 44.907 11.492 10.498 0.00 0.00 WT1 +ATOM 25800 H1 TIP3W8950 45.645 12.099 10.553 0.00 0.00 WT1 +ATOM 25801 H2 TIP3W8950 45.304 10.651 10.274 0.00 0.00 WT1 +ATOM 25802 OH2 TIP3W8951 64.741 68.043 43.407 0.00 0.00 WT1 +ATOM 25803 H1 TIP3W8951 63.887 68.016 43.838 0.00 0.00 WT1 +ATOM 25804 H2 TIP3W8951 64.671 68.761 42.779 0.00 0.00 WT1 +ATOM 25805 OH2 TIP3W8953 14.931 11.231 30.070 0.00 0.00 WT1 +ATOM 25806 H1 TIP3W8953 14.836 12.160 29.862 0.00 0.00 WT1 +ATOM 25807 H2 TIP3W8953 14.039 10.885 30.037 0.00 0.00 WT1 +ATOM 25808 OH2 TIP3W8954 67.727 51.005 62.873 0.00 0.00 WT1 +ATOM 25809 H1 TIP3W8954 68.325 50.630 63.518 0.00 0.00 WT1 +ATOM 25810 H2 TIP3W8954 68.069 50.711 62.029 0.00 0.00 WT1 +ATOM 25811 OH2 TIP3W8955 12.905 30.377 21.944 0.00 0.00 WT1 +ATOM 25812 H1 TIP3W8955 13.454 29.782 21.433 0.00 0.00 WT1 +ATOM 25813 H2 TIP3W8955 12.666 29.874 22.722 0.00 0.00 WT1 +ATOM 25814 OH2 TIP3W8956 24.584 58.712 4.873 0.00 0.00 WT1 +ATOM 25815 H1 TIP3W8956 24.665 58.145 5.640 0.00 0.00 WT1 +ATOM 25816 H2 TIP3W8956 24.846 59.578 5.187 0.00 0.00 WT1 +ATOM 25817 OH2 TIP3W8957 35.391 52.105 48.851 0.00 0.00 WT1 +ATOM 25818 H1 TIP3W8957 35.655 52.053 49.770 0.00 0.00 WT1 +ATOM 25819 H2 TIP3W8957 34.473 52.377 48.880 0.00 0.00 WT1 +ATOM 25820 OH2 TIP3W8958 55.266 30.376 48.863 0.00 0.00 WT1 +ATOM 25821 H1 TIP3W8958 55.152 29.563 48.372 0.00 0.00 WT1 +ATOM 25822 H2 TIP3W8958 55.366 30.096 49.773 0.00 0.00 WT1 +ATOM 25823 OH2 TIP3W8959 6.472 2.861 55.647 0.00 0.00 WT1 +ATOM 25824 H1 TIP3W8959 5.970 3.201 54.906 0.00 0.00 WT1 +ATOM 25825 H2 TIP3W8959 5.812 2.506 56.242 0.00 0.00 WT1 +ATOM 25826 OH2 TIP3W8960 24.042 63.596 18.714 0.00 0.00 WT1 +ATOM 25827 H1 TIP3W8960 23.121 63.375 18.851 0.00 0.00 WT1 +ATOM 25828 H2 TIP3W8960 24.517 63.039 19.331 0.00 0.00 WT1 +ATOM 25829 OH2 TIP3W8961 64.860 43.931 25.165 0.00 0.00 WT1 +ATOM 25830 H1 TIP3W8961 64.841 43.151 25.719 0.00 0.00 WT1 +ATOM 25831 H2 TIP3W8961 63.945 44.206 25.107 0.00 0.00 WT1 +ATOM 25832 OH2 TIP3W8962 24.200 16.841 61.465 0.00 0.00 WT1 +ATOM 25833 H1 TIP3W8962 24.595 15.983 61.621 0.00 0.00 WT1 +ATOM 25834 H2 TIP3W8962 24.592 17.140 60.645 0.00 0.00 WT1 +ATOM 25835 OH2 TIP3W8963 39.053 24.948 6.070 0.00 0.00 WT1 +ATOM 25836 H1 TIP3W8963 39.859 24.432 6.069 0.00 0.00 WT1 +ATOM 25837 H2 TIP3W8963 39.280 25.747 6.546 0.00 0.00 WT1 +ATOM 25838 OH2 TIP3W8964 23.804 68.431 24.447 0.00 0.00 WT1 +ATOM 25839 H1 TIP3W8964 24.230 67.781 23.887 0.00 0.00 WT1 +ATOM 25840 H2 TIP3W8964 22.881 68.394 24.197 0.00 0.00 WT1 +ATOM 25841 OH2 TIP3W8965 10.276 39.740 43.663 0.00 0.00 WT1 +ATOM 25842 H1 TIP3W8965 11.206 39.888 43.837 0.00 0.00 WT1 +ATOM 25843 H2 TIP3W8965 10.227 39.611 42.716 0.00 0.00 WT1 +ATOM 25844 OH2 TIP3W8966 67.672 32.197 39.706 0.00 0.00 WT1 +ATOM 25845 H1 TIP3W8966 67.322 33.077 39.566 0.00 0.00 WT1 +ATOM 25846 H2 TIP3W8966 67.713 31.813 38.831 0.00 0.00 WT1 +ATOM 25847 OH2 TIP3W8967 40.888 51.344 3.501 0.00 0.00 WT1 +ATOM 25848 H1 TIP3W8967 41.504 50.963 4.127 0.00 0.00 WT1 +ATOM 25849 H2 TIP3W8967 40.985 50.808 2.713 0.00 0.00 WT1 +ATOM 25850 OH2 TIP3W8968 4.686 69.663 65.871 0.00 0.00 WT1 +ATOM 25851 H1 TIP3W8968 5.291 69.944 65.185 0.00 0.00 WT1 +ATOM 25852 H2 TIP3W8968 5.246 69.267 66.538 0.00 0.00 WT1 +ATOM 25853 OH2 TIP3W8969 35.532 42.744 44.724 0.00 0.00 WT1 +ATOM 25854 H1 TIP3W8969 35.414 43.563 45.205 0.00 0.00 WT1 +ATOM 25855 H2 TIP3W8969 34.811 42.728 44.095 0.00 0.00 WT1 +ATOM 25856 OH2 TIP3W8970 40.714 63.722 24.551 0.00 0.00 WT1 +ATOM 25857 H1 TIP3W8970 41.280 63.914 23.803 0.00 0.00 WT1 +ATOM 25858 H2 TIP3W8970 40.428 64.581 24.861 0.00 0.00 WT1 +ATOM 25859 OH2 TIP3W8971 64.422 48.412 36.889 0.00 0.00 WT1 +ATOM 25860 H1 TIP3W8971 64.030 48.566 36.029 0.00 0.00 WT1 +ATOM 25861 H2 TIP3W8971 65.003 47.662 36.757 0.00 0.00 WT1 +ATOM 25862 OH2 TIP3W8972 50.797 37.318 63.469 0.00 0.00 WT1 +ATOM 25863 H1 TIP3W8972 50.212 37.031 62.769 0.00 0.00 WT1 +ATOM 25864 H2 TIP3W8972 50.906 38.258 63.320 0.00 0.00 WT1 +ATOM 25865 OH2 TIP3W8973 29.088 11.536 24.123 0.00 0.00 WT1 +ATOM 25866 H1 TIP3W8973 29.713 11.096 24.699 0.00 0.00 WT1 +ATOM 25867 H2 TIP3W8973 28.378 10.905 24.011 0.00 0.00 WT1 +ATOM 25868 OH2 TIP3W8974 21.177 49.569 20.821 0.00 0.00 WT1 +ATOM 25869 H1 TIP3W8974 20.498 49.042 20.401 0.00 0.00 WT1 +ATOM 25870 H2 TIP3W8974 21.466 49.039 21.564 0.00 0.00 WT1 +ATOM 25871 OH2 TIP3W8975 61.413 46.584 35.121 0.00 0.00 WT1 +ATOM 25872 H1 TIP3W8975 61.388 45.908 35.798 0.00 0.00 WT1 +ATOM 25873 H2 TIP3W8975 62.331 46.854 35.085 0.00 0.00 WT1 +ATOM 25874 OH2 TIP3W8976 1.253 59.101 3.297 0.00 0.00 WT1 +ATOM 25875 H1 TIP3W8976 1.559 58.921 4.186 0.00 0.00 WT1 +ATOM 25876 H2 TIP3W8976 0.795 58.303 3.035 0.00 0.00 WT1 +ATOM 25877 OH2 TIP3W8977 41.479 58.533 34.084 0.00 0.00 WT1 +ATOM 25878 H1 TIP3W8977 41.440 59.450 34.356 0.00 0.00 WT1 +ATOM 25879 H2 TIP3W8977 40.581 58.320 33.828 0.00 0.00 WT1 +ATOM 25880 OH2 TIP3W8978 14.634 13.533 10.270 0.00 0.00 WT1 +ATOM 25881 H1 TIP3W8978 15.186 12.941 9.759 0.00 0.00 WT1 +ATOM 25882 H2 TIP3W8978 14.795 13.287 11.180 0.00 0.00 WT1 +ATOM 25883 OH2 TIP3W8979 63.129 0.783 56.425 0.00 0.00 WT1 +ATOM 25884 H1 TIP3W8979 62.509 0.816 57.154 0.00 0.00 WT1 +ATOM 25885 H2 TIP3W8979 63.988 0.874 56.836 0.00 0.00 WT1 +ATOM 25886 OH2 TIP3W8980 2.376 43.579 32.722 0.00 0.00 WT1 +ATOM 25887 H1 TIP3W8980 2.195 42.858 33.325 0.00 0.00 WT1 +ATOM 25888 H2 TIP3W8980 2.805 43.164 31.974 0.00 0.00 WT1 +ATOM 25889 OH2 TIP3W8981 60.132 32.259 31.905 0.00 0.00 WT1 +ATOM 25890 H1 TIP3W8981 60.664 32.606 32.622 0.00 0.00 WT1 +ATOM 25891 H2 TIP3W8981 59.238 32.528 32.117 0.00 0.00 WT1 +ATOM 25892 OH2 TIP3W8982 56.307 35.047 6.919 0.00 0.00 WT1 +ATOM 25893 H1 TIP3W8982 56.994 35.574 7.328 0.00 0.00 WT1 +ATOM 25894 H2 TIP3W8982 55.644 35.683 6.651 0.00 0.00 WT1 +ATOM 25895 OH2 TIP3W8983 64.573 67.122 64.271 0.00 0.00 WT1 +ATOM 25896 H1 TIP3W8983 64.187 66.443 63.719 0.00 0.00 WT1 +ATOM 25897 H2 TIP3W8983 63.827 67.649 64.560 0.00 0.00 WT1 +ATOM 25898 OH2 TIP3W8984 67.052 13.517 36.221 0.00 0.00 WT1 +ATOM 25899 H1 TIP3W8984 66.847 12.599 36.041 0.00 0.00 WT1 +ATOM 25900 H2 TIP3W8984 66.793 13.646 37.134 0.00 0.00 WT1 +ATOM 25901 OH2 TIP3W8985 15.409 3.345 20.720 0.00 0.00 WT1 +ATOM 25902 H1 TIP3W8985 15.039 3.671 21.541 0.00 0.00 WT1 +ATOM 25903 H2 TIP3W8985 14.937 3.822 20.038 0.00 0.00 WT1 +ATOM 25904 OH2 TIP3W8986 33.263 56.996 66.416 0.00 0.00 WT1 +ATOM 25905 H1 TIP3W8986 33.751 56.822 65.611 0.00 0.00 WT1 +ATOM 25906 H2 TIP3W8986 32.593 57.629 66.158 0.00 0.00 WT1 +ATOM 25907 OH2 TIP3W8987 55.348 8.821 28.489 0.00 0.00 WT1 +ATOM 25908 H1 TIP3W8987 54.798 9.242 27.828 0.00 0.00 WT1 +ATOM 25909 H2 TIP3W8987 56.110 9.395 28.569 0.00 0.00 WT1 +ATOM 25910 OH2 TIP3W8988 10.864 17.750 14.835 0.00 0.00 WT1 +ATOM 25911 H1 TIP3W8988 10.236 18.471 14.881 0.00 0.00 WT1 +ATOM 25912 H2 TIP3W8988 10.663 17.309 14.009 0.00 0.00 WT1 +ATOM 25913 OH2 TIP3W8989 39.729 37.988 26.223 0.00 0.00 WT1 +ATOM 25914 H1 TIP3W8989 40.032 37.273 25.664 0.00 0.00 WT1 +ATOM 25915 H2 TIP3W8989 39.378 37.553 27.000 0.00 0.00 WT1 +ATOM 25916 OH2 TIP3W8990 24.749 11.664 3.946 0.00 0.00 WT1 +ATOM 25917 H1 TIP3W8990 24.330 12.409 3.516 0.00 0.00 WT1 +ATOM 25918 H2 TIP3W8990 24.083 11.328 4.546 0.00 0.00 WT1 +ATOM 25919 OH2 TIP3W8991 62.741 7.655 23.478 0.00 0.00 WT1 +ATOM 25920 H1 TIP3W8991 61.914 7.471 23.924 0.00 0.00 WT1 +ATOM 25921 H2 TIP3W8991 63.412 7.304 24.064 0.00 0.00 WT1 +ATOM 25922 OH2 TIP3W8992 9.668 12.768 36.950 0.00 0.00 WT1 +ATOM 25923 H1 TIP3W8992 8.883 13.255 37.204 0.00 0.00 WT1 +ATOM 25924 H2 TIP3W8992 10.386 13.388 37.077 0.00 0.00 WT1 +ATOM 25925 OH2 TIP3W8993 45.513 8.340 42.203 0.00 0.00 WT1 +ATOM 25926 H1 TIP3W8993 45.052 8.458 43.033 0.00 0.00 WT1 +ATOM 25927 H2 TIP3W8993 45.049 7.622 41.771 0.00 0.00 WT1 +ATOM 25928 OH2 TIP3W8994 41.077 51.514 53.761 0.00 0.00 WT1 +ATOM 25929 H1 TIP3W8994 41.943 51.461 53.357 0.00 0.00 WT1 +ATOM 25930 H2 TIP3W8994 41.196 52.098 54.509 0.00 0.00 WT1 +ATOM 25931 OH2 TIP3W8995 61.135 42.510 22.305 0.00 0.00 WT1 +ATOM 25932 H1 TIP3W8995 60.612 41.956 22.884 0.00 0.00 WT1 +ATOM 25933 H2 TIP3W8995 60.491 43.009 21.803 0.00 0.00 WT1 +ATOM 25934 OH2 TIP3W8996 24.548 24.033 18.255 0.00 0.00 WT1 +ATOM 25935 H1 TIP3W8996 23.621 24.224 18.396 0.00 0.00 WT1 +ATOM 25936 H2 TIP3W8996 24.985 24.879 18.354 0.00 0.00 WT1 +ATOM 25937 OH2 TIP3W8997 19.093 57.246 48.595 0.00 0.00 WT1 +ATOM 25938 H1 TIP3W8997 18.945 57.356 49.535 0.00 0.00 WT1 +ATOM 25939 H2 TIP3W8997 19.611 58.010 48.343 0.00 0.00 WT1 +ATOM 25940 OH2 TIP3W8998 19.315 47.272 20.926 0.00 0.00 WT1 +ATOM 25941 H1 TIP3W8998 19.618 46.571 21.504 0.00 0.00 WT1 +ATOM 25942 H2 TIP3W8998 18.976 47.943 21.519 0.00 0.00 WT1 +ATOM 25943 OH2 TIP3W8999 33.582 51.710 46.091 0.00 0.00 WT1 +ATOM 25944 H1 TIP3W8999 32.779 51.851 45.590 0.00 0.00 WT1 +ATOM 25945 H2 TIP3W8999 33.795 52.572 46.451 0.00 0.00 WT1 +ATOM 25946 OH2 TIP3W9000 52.199 19.248 63.139 0.00 0.00 WT1 +ATOM 25947 H1 TIP3W9000 52.300 18.296 63.175 0.00 0.00 WT1 +ATOM 25948 H2 TIP3W9000 51.386 19.384 62.652 0.00 0.00 WT1 +ATOM 25949 OH2 TIP3W9001 5.639 19.567 25.871 0.00 0.00 WT1 +ATOM 25950 H1 TIP3W9001 5.743 19.167 25.008 0.00 0.00 WT1 +ATOM 25951 H2 TIP3W9001 5.236 18.883 26.406 0.00 0.00 WT1 +ATOM 25952 OH2 TIP3W9002 58.750 4.146 8.146 0.00 0.00 WT1 +ATOM 25953 H1 TIP3W9002 59.056 4.407 7.277 0.00 0.00 WT1 +ATOM 25954 H2 TIP3W9002 59.275 3.376 8.365 0.00 0.00 WT1 +ATOM 25955 OH2 TIP3W9003 56.650 9.614 38.481 0.00 0.00 WT1 +ATOM 25956 H1 TIP3W9003 57.221 8.985 38.039 0.00 0.00 WT1 +ATOM 25957 H2 TIP3W9003 56.697 9.371 39.406 0.00 0.00 WT1 +ATOM 25958 OH2 TIP3W9004 48.506 5.588 24.321 0.00 0.00 WT1 +ATOM 25959 H1 TIP3W9004 48.843 5.816 23.455 0.00 0.00 WT1 +ATOM 25960 H2 TIP3W9004 47.952 4.823 24.169 0.00 0.00 WT1 +ATOM 25961 OH2 TIP3W9005 50.591 38.923 9.682 0.00 0.00 WT1 +ATOM 25962 H1 TIP3W9005 50.124 38.195 10.091 0.00 0.00 WT1 +ATOM 25963 H2 TIP3W9005 51.310 38.509 9.204 0.00 0.00 WT1 +ATOM 25964 OH2 TIP3W9006 37.197 22.950 50.406 0.00 0.00 WT1 +ATOM 25965 H1 TIP3W9006 37.826 23.649 50.585 0.00 0.00 WT1 +ATOM 25966 H2 TIP3W9006 36.416 23.406 50.092 0.00 0.00 WT1 +ATOM 25967 OH2 TIP3W9007 68.149 44.118 55.851 0.00 0.00 WT1 +ATOM 25968 H1 TIP3W9007 68.199 45.065 55.722 0.00 0.00 WT1 +ATOM 25969 H2 TIP3W9007 68.484 43.977 56.736 0.00 0.00 WT1 +ATOM 25970 OH2 TIP3W9008 24.122 23.736 7.608 0.00 0.00 WT1 +ATOM 25971 H1 TIP3W9008 23.259 23.715 8.022 0.00 0.00 WT1 +ATOM 25972 H2 TIP3W9008 23.939 23.714 6.669 0.00 0.00 WT1 +ATOM 25973 OH2 TIP3W9009 55.651 30.103 69.613 0.00 0.00 WT1 +ATOM 25974 H1 TIP3W9009 55.281 30.947 69.873 0.00 0.00 WT1 +ATOM 25975 H2 TIP3W9009 54.931 29.651 69.171 0.00 0.00 WT1 +ATOM 25976 OH2 TIP3W9010 3.546 55.967 61.628 0.00 0.00 WT1 +ATOM 25977 H1 TIP3W9010 3.045 56.371 62.336 0.00 0.00 WT1 +ATOM 25978 H2 TIP3W9010 3.899 56.706 61.132 0.00 0.00 WT1 +ATOM 25979 OH2 TIP3W9011 1.840 57.889 22.003 0.00 0.00 WT1 +ATOM 25980 H1 TIP3W9011 2.006 58.789 21.724 0.00 0.00 WT1 +ATOM 25981 H2 TIP3W9011 1.792 57.938 22.957 0.00 0.00 WT1 +ATOM 25982 OH2 TIP3W9012 48.541 51.549 38.531 0.00 0.00 WT1 +ATOM 25983 H1 TIP3W9012 48.352 52.417 38.886 0.00 0.00 WT1 +ATOM 25984 H2 TIP3W9012 47.786 51.017 38.782 0.00 0.00 WT1 +ATOM 25985 OH2 TIP3W9013 36.675 11.023 13.782 0.00 0.00 WT1 +ATOM 25986 H1 TIP3W9013 36.866 11.932 14.012 0.00 0.00 WT1 +ATOM 25987 H2 TIP3W9013 36.043 11.084 13.066 0.00 0.00 WT1 +ATOM 25988 OH2 TIP3W9014 14.320 4.958 16.105 0.00 0.00 WT1 +ATOM 25989 H1 TIP3W9014 14.032 4.424 15.364 0.00 0.00 WT1 +ATOM 25990 H2 TIP3W9014 14.208 4.390 16.867 0.00 0.00 WT1 +ATOM 25991 OH2 TIP3W9015 6.567 18.018 31.590 0.00 0.00 WT1 +ATOM 25992 H1 TIP3W9015 7.468 18.337 31.641 0.00 0.00 WT1 +ATOM 25993 H2 TIP3W9015 6.267 18.001 32.498 0.00 0.00 WT1 +ATOM 25994 OH2 TIP3W9016 45.876 39.951 26.426 0.00 0.00 WT1 +ATOM 25995 H1 TIP3W9016 46.617 40.427 26.052 0.00 0.00 WT1 +ATOM 25996 H2 TIP3W9016 45.412 39.596 25.668 0.00 0.00 WT1 +ATOM 25997 OH2 TIP3W9017 40.791 5.535 64.273 0.00 0.00 WT1 +ATOM 25998 H1 TIP3W9017 40.619 5.467 63.334 0.00 0.00 WT1 +ATOM 25999 H2 TIP3W9017 41.537 4.954 64.422 0.00 0.00 WT1 +ATOM 26000 OH2 TIP3W9018 24.304 46.988 36.120 0.00 0.00 WT1 +ATOM 26001 H1 TIP3W9018 23.707 47.220 36.831 0.00 0.00 WT1 +ATOM 26002 H2 TIP3W9018 23.731 46.815 35.373 0.00 0.00 WT1 +ATOM 26003 OH2 TIP3W9019 41.780 64.734 55.577 0.00 0.00 WT1 +ATOM 26004 H1 TIP3W9019 41.408 63.873 55.383 0.00 0.00 WT1 +ATOM 26005 H2 TIP3W9019 42.690 64.673 55.286 0.00 0.00 WT1 +ATOM 26006 OH2 TIP3W9020 54.193 44.809 31.330 0.00 0.00 WT1 +ATOM 26007 H1 TIP3W9020 54.276 43.888 31.577 0.00 0.00 WT1 +ATOM 26008 H2 TIP3W9020 55.059 45.048 30.999 0.00 0.00 WT1 +ATOM 26009 OH2 TIP3W9021 41.505 28.762 0.964 0.00 0.00 WT1 +ATOM 26010 H1 TIP3W9021 41.162 29.338 0.281 0.00 0.00 WT1 +ATOM 26011 H2 TIP3W9021 42.032 29.336 1.519 0.00 0.00 WT1 +ATOM 26012 OH2 TIP3W9022 31.378 35.857 69.037 0.00 0.00 WT1 +ATOM 26013 H1 TIP3W9022 30.738 35.839 68.325 0.00 0.00 WT1 +ATOM 26014 H2 TIP3W9022 32.051 36.468 68.739 0.00 0.00 WT1 +ATOM 26015 OH2 TIP3W9023 41.788 48.313 14.740 0.00 0.00 WT1 +ATOM 26016 H1 TIP3W9023 41.144 48.972 14.481 0.00 0.00 WT1 +ATOM 26017 H2 TIP3W9023 41.603 47.563 14.175 0.00 0.00 WT1 +ATOM 26018 OH2 TIP3W9024 33.842 2.258 6.111 0.00 0.00 WT1 +ATOM 26019 H1 TIP3W9024 33.747 1.794 5.279 0.00 0.00 WT1 +ATOM 26020 H2 TIP3W9024 34.545 1.794 6.566 0.00 0.00 WT1 +ATOM 26021 OH2 TIP3W9025 48.175 63.023 59.505 0.00 0.00 WT1 +ATOM 26022 H1 TIP3W9025 48.779 62.951 58.766 0.00 0.00 WT1 +ATOM 26023 H2 TIP3W9025 47.318 62.809 59.136 0.00 0.00 WT1 +ATOM 26024 OH2 TIP3W9026 31.892 61.427 58.453 0.00 0.00 WT1 +ATOM 26025 H1 TIP3W9026 31.236 61.767 59.061 0.00 0.00 WT1 +ATOM 26026 H2 TIP3W9026 32.157 62.188 57.937 0.00 0.00 WT1 +ATOM 26027 OH2 TIP3W9027 19.606 68.339 29.519 0.00 0.00 WT1 +ATOM 26028 H1 TIP3W9027 19.335 68.959 28.841 0.00 0.00 WT1 +ATOM 26029 H2 TIP3W9027 19.198 68.667 30.320 0.00 0.00 WT1 +ATOM 26030 OH2 TIP3W9028 18.955 59.898 33.814 0.00 0.00 WT1 +ATOM 26031 H1 TIP3W9028 18.398 59.818 34.589 0.00 0.00 WT1 +ATOM 26032 H2 TIP3W9028 18.553 60.598 33.300 0.00 0.00 WT1 +ATOM 26033 OH2 TIP3W9029 29.468 52.656 15.692 0.00 0.00 WT1 +ATOM 26034 H1 TIP3W9029 29.422 51.728 15.460 0.00 0.00 WT1 +ATOM 26035 H2 TIP3W9029 28.865 52.748 16.431 0.00 0.00 WT1 +ATOM 26036 OH2 TIP3W9030 53.199 5.361 26.916 0.00 0.00 WT1 +ATOM 26037 H1 TIP3W9030 53.198 6.006 26.209 0.00 0.00 WT1 +ATOM 26038 H2 TIP3W9030 54.070 4.965 26.878 0.00 0.00 WT1 +ATOM 26039 OH2 TIP3W9032 39.689 59.057 56.779 0.00 0.00 WT1 +ATOM 26040 H1 TIP3W9032 40.288 58.310 56.817 0.00 0.00 WT1 +ATOM 26041 H2 TIP3W9032 39.718 59.341 55.866 0.00 0.00 WT1 +ATOM 26042 OH2 TIP3W9033 14.433 5.997 70.467 0.00 0.00 WT1 +ATOM 26043 H1 TIP3W9033 14.152 6.221 69.580 0.00 0.00 WT1 +ATOM 26044 H2 TIP3W9033 15.350 6.268 70.504 0.00 0.00 WT1 +ATOM 26045 OH2 TIP3W9034 31.567 1.136 8.747 0.00 0.00 WT1 +ATOM 26046 H1 TIP3W9034 31.815 1.891 8.214 0.00 0.00 WT1 +ATOM 26047 H2 TIP3W9034 32.225 0.472 8.544 0.00 0.00 WT1 +ATOM 26048 OH2 TIP3W9035 34.074 6.305 40.990 0.00 0.00 WT1 +ATOM 26049 H1 TIP3W9035 34.181 6.809 40.183 0.00 0.00 WT1 +ATOM 26050 H2 TIP3W9035 34.923 5.884 41.124 0.00 0.00 WT1 +ATOM 26051 OH2 TIP3W9036 19.000 47.597 14.938 0.00 0.00 WT1 +ATOM 26052 H1 TIP3W9036 18.990 48.127 15.736 0.00 0.00 WT1 +ATOM 26053 H2 TIP3W9036 19.894 47.260 14.885 0.00 0.00 WT1 +ATOM 26054 OH2 TIP3W9037 20.252 66.441 53.230 0.00 0.00 WT1 +ATOM 26055 H1 TIP3W9037 19.315 66.629 53.291 0.00 0.00 WT1 +ATOM 26056 H2 TIP3W9037 20.305 65.665 52.673 0.00 0.00 WT1 +ATOM 26057 OH2 TIP3W9038 10.007 6.554 4.196 0.00 0.00 WT1 +ATOM 26058 H1 TIP3W9038 10.308 7.461 4.239 0.00 0.00 WT1 +ATOM 26059 H2 TIP3W9038 9.451 6.448 4.968 0.00 0.00 WT1 +ATOM 26060 OH2 TIP3W9039 40.265 12.932 54.570 0.00 0.00 WT1 +ATOM 26061 H1 TIP3W9039 40.826 12.229 54.899 0.00 0.00 WT1 +ATOM 26062 H2 TIP3W9039 39.792 13.242 55.342 0.00 0.00 WT1 +ATOM 26063 OH2 TIP3W9040 44.272 46.772 7.882 0.00 0.00 WT1 +ATOM 26064 H1 TIP3W9040 44.589 46.279 8.638 0.00 0.00 WT1 +ATOM 26065 H2 TIP3W9040 44.325 46.155 7.153 0.00 0.00 WT1 +ATOM 26066 OH2 TIP3W9041 40.145 57.969 16.691 0.00 0.00 WT1 +ATOM 26067 H1 TIP3W9041 40.199 57.014 16.703 0.00 0.00 WT1 +ATOM 26068 H2 TIP3W9041 39.350 58.171 17.185 0.00 0.00 WT1 +ATOM 26069 OH2 TIP3W9042 0.752 14.257 12.807 0.00 0.00 WT1 +ATOM 26070 H1 TIP3W9042 1.441 14.816 12.448 0.00 0.00 WT1 +ATOM 26071 H2 TIP3W9042 0.569 14.625 13.671 0.00 0.00 WT1 +ATOM 26072 OH2 TIP3W9043 25.656 41.760 68.446 0.00 0.00 WT1 +ATOM 26073 H1 TIP3W9043 24.699 41.723 68.447 0.00 0.00 WT1 +ATOM 26074 H2 TIP3W9043 25.918 41.170 67.739 0.00 0.00 WT1 +ATOM 26075 OH2 TIP3W9044 66.153 42.281 67.247 0.00 0.00 WT1 +ATOM 26076 H1 TIP3W9044 65.846 41.530 67.755 0.00 0.00 WT1 +ATOM 26077 H2 TIP3W9044 65.607 43.009 67.544 0.00 0.00 WT1 +ATOM 26078 OH2 TIP3W9045 9.407 21.504 9.315 0.00 0.00 WT1 +ATOM 26079 H1 TIP3W9045 8.818 21.834 9.993 0.00 0.00 WT1 +ATOM 26080 H2 TIP3W9045 10.187 21.220 9.792 0.00 0.00 WT1 +ATOM 26081 OH2 TIP3W9046 56.408 23.599 41.854 0.00 0.00 WT1 +ATOM 26082 H1 TIP3W9046 56.860 24.440 41.788 0.00 0.00 WT1 +ATOM 26083 H2 TIP3W9046 55.562 23.811 42.249 0.00 0.00 WT1 +ATOM 26084 OH2 TIP3W9047 25.563 34.101 54.363 0.00 0.00 WT1 +ATOM 26085 H1 TIP3W9047 24.924 34.734 54.034 0.00 0.00 WT1 +ATOM 26086 H2 TIP3W9047 25.256 33.887 55.244 0.00 0.00 WT1 +ATOM 26087 OH2 TIP3W9048 27.653 40.037 30.043 0.00 0.00 WT1 +ATOM 26088 H1 TIP3W9048 27.656 39.193 29.593 0.00 0.00 WT1 +ATOM 26089 H2 TIP3W9048 27.138 40.610 29.475 0.00 0.00 WT1 +ATOM 26090 OH2 TIP3W9049 52.299 34.542 61.997 0.00 0.00 WT1 +ATOM 26091 H1 TIP3W9049 53.092 34.925 61.623 0.00 0.00 WT1 +ATOM 26092 H2 TIP3W9049 51.765 34.307 61.238 0.00 0.00 WT1 +ATOM 26093 OH2 TIP3W9050 30.682 14.910 47.222 0.00 0.00 WT1 +ATOM 26094 H1 TIP3W9050 29.975 14.968 46.580 0.00 0.00 WT1 +ATOM 26095 H2 TIP3W9050 30.367 15.414 47.972 0.00 0.00 WT1 +ATOM 26096 OH2 TIP3W9051 44.786 51.555 30.763 0.00 0.00 WT1 +ATOM 26097 H1 TIP3W9051 44.583 50.710 30.362 0.00 0.00 WT1 +ATOM 26098 H2 TIP3W9051 44.045 51.729 31.343 0.00 0.00 WT1 +ATOM 26099 OH2 TIP3W9052 62.606 68.701 41.379 0.00 0.00 WT1 +ATOM 26100 H1 TIP3W9052 63.380 69.263 41.417 0.00 0.00 WT1 +ATOM 26101 H2 TIP3W9052 62.511 68.486 40.451 0.00 0.00 WT1 +ATOM 26102 OH2 TIP3W9053 63.710 30.417 39.988 0.00 0.00 WT1 +ATOM 26103 H1 TIP3W9053 63.470 31.339 39.901 0.00 0.00 WT1 +ATOM 26104 H2 TIP3W9053 63.924 30.311 40.915 0.00 0.00 WT1 +ATOM 26105 OH2 TIP3W9054 58.318 55.908 35.118 0.00 0.00 WT1 +ATOM 26106 H1 TIP3W9054 58.779 56.357 34.410 0.00 0.00 WT1 +ATOM 26107 H2 TIP3W9054 57.521 56.422 35.250 0.00 0.00 WT1 +ATOM 26108 OH2 TIP3W9055 57.072 39.053 15.493 0.00 0.00 WT1 +ATOM 26109 H1 TIP3W9055 57.021 39.788 16.103 0.00 0.00 WT1 +ATOM 26110 H2 TIP3W9055 57.841 38.558 15.776 0.00 0.00 WT1 +ATOM 26111 OH2 TIP3W9056 35.221 8.895 1.029 0.00 0.00 WT1 +ATOM 26112 H1 TIP3W9056 35.783 8.171 1.307 0.00 0.00 WT1 +ATOM 26113 H2 TIP3W9056 35.545 9.651 1.517 0.00 0.00 WT1 +ATOM 26114 OH2 TIP3W9057 68.082 19.262 25.824 0.00 0.00 WT1 +ATOM 26115 H1 TIP3W9057 68.239 19.682 24.978 0.00 0.00 WT1 +ATOM 26116 H2 TIP3W9057 68.539 19.817 26.456 0.00 0.00 WT1 +ATOM 26117 OH2 TIP3W9058 44.098 49.769 63.992 0.00 0.00 WT1 +ATOM 26118 H1 TIP3W9058 43.586 50.577 64.031 0.00 0.00 WT1 +ATOM 26119 H2 TIP3W9058 43.832 49.356 63.170 0.00 0.00 WT1 +ATOM 26120 OH2 TIP3W9059 12.737 23.816 48.502 0.00 0.00 WT1 +ATOM 26121 H1 TIP3W9059 12.374 24.700 48.541 0.00 0.00 WT1 +ATOM 26122 H2 TIP3W9059 11.990 23.242 48.669 0.00 0.00 WT1 +ATOM 26123 OH2 TIP3W9060 54.862 10.171 25.298 0.00 0.00 WT1 +ATOM 26124 H1 TIP3W9060 54.393 10.427 26.092 0.00 0.00 WT1 +ATOM 26125 H2 TIP3W9060 55.771 10.068 25.579 0.00 0.00 WT1 +ATOM 26126 OH2 TIP3W9061 65.051 69.242 16.845 0.00 0.00 WT1 +ATOM 26127 H1 TIP3W9061 65.806 69.485 16.309 0.00 0.00 WT1 +ATOM 26128 H2 TIP3W9061 65.431 68.853 17.633 0.00 0.00 WT1 +ATOM 26129 OH2 TIP3W9062 59.696 42.204 16.945 0.00 0.00 WT1 +ATOM 26130 H1 TIP3W9062 58.895 42.323 16.434 0.00 0.00 WT1 +ATOM 26131 H2 TIP3W9062 59.987 41.317 16.731 0.00 0.00 WT1 +ATOM 26132 OH2 TIP3W9063 46.866 70.162 60.468 0.00 0.00 WT1 +ATOM 26133 H1 TIP3W9063 47.226 69.297 60.667 0.00 0.00 WT1 +ATOM 26134 H2 TIP3W9063 46.636 70.528 61.322 0.00 0.00 WT1 +ATOM 26135 OH2 TIP3W9066 5.385 34.282 29.958 0.00 0.00 WT1 +ATOM 26136 H1 TIP3W9066 6.126 34.778 29.610 0.00 0.00 WT1 +ATOM 26137 H2 TIP3W9066 5.698 33.378 29.997 0.00 0.00 WT1 +ATOM 26138 OH2 TIP3W9067 15.565 69.962 64.597 0.00 0.00 WT1 +ATOM 26139 H1 TIP3W9067 15.140 69.933 63.740 0.00 0.00 WT1 +ATOM 26140 H2 TIP3W9067 16.021 69.124 64.667 0.00 0.00 WT1 +ATOM 26141 OH2 TIP3W9069 52.266 58.955 28.624 0.00 0.00 WT1 +ATOM 26142 H1 TIP3W9069 52.990 58.675 28.063 0.00 0.00 WT1 +ATOM 26143 H2 TIP3W9069 51.530 58.404 28.359 0.00 0.00 WT1 +ATOM 26144 OH2 TIP3W9070 48.289 46.918 46.962 0.00 0.00 WT1 +ATOM 26145 H1 TIP3W9070 49.066 47.066 46.422 0.00 0.00 WT1 +ATOM 26146 H2 TIP3W9070 47.885 46.134 46.591 0.00 0.00 WT1 +ATOM 26147 OH2 TIP3W9071 69.243 18.648 64.421 0.00 0.00 WT1 +ATOM 26148 H1 TIP3W9071 69.078 19.582 64.289 0.00 0.00 WT1 +ATOM 26149 H2 TIP3W9071 69.212 18.273 63.541 0.00 0.00 WT1 +ATOM 26150 OH2 TIP3W9072 8.036 21.797 28.475 0.00 0.00 WT1 +ATOM 26151 H1 TIP3W9072 7.469 22.515 28.193 0.00 0.00 WT1 +ATOM 26152 H2 TIP3W9072 7.497 21.291 29.084 0.00 0.00 WT1 +ATOM 26153 OH2 TIP3W9073 51.561 4.267 14.069 0.00 0.00 WT1 +ATOM 26154 H1 TIP3W9073 51.791 5.142 14.382 0.00 0.00 WT1 +ATOM 26155 H2 TIP3W9073 52.400 3.863 13.847 0.00 0.00 WT1 +ATOM 26156 OH2 TIP3W9074 36.172 39.036 62.708 0.00 0.00 WT1 +ATOM 26157 H1 TIP3W9074 35.541 39.577 62.232 0.00 0.00 WT1 +ATOM 26158 H2 TIP3W9074 35.838 39.009 63.604 0.00 0.00 WT1 +ATOM 26159 OH2 TIP3W9075 12.493 15.074 11.473 0.00 0.00 WT1 +ATOM 26160 H1 TIP3W9075 12.981 14.280 11.254 0.00 0.00 WT1 +ATOM 26161 H2 TIP3W9075 12.633 15.190 12.413 0.00 0.00 WT1 +ATOM 26162 OH2 TIP3W9076 25.307 67.248 32.094 0.00 0.00 WT1 +ATOM 26163 H1 TIP3W9076 25.697 67.124 32.960 0.00 0.00 WT1 +ATOM 26164 H2 TIP3W9076 24.577 67.848 32.244 0.00 0.00 WT1 +ATOM 26165 OH2 TIP3W9078 36.514 5.937 18.488 0.00 0.00 WT1 +ATOM 26166 H1 TIP3W9078 37.450 6.121 18.578 0.00 0.00 WT1 +ATOM 26167 H2 TIP3W9078 36.298 5.413 19.259 0.00 0.00 WT1 +ATOM 26168 OH2 TIP3W9079 58.257 51.964 43.012 0.00 0.00 WT1 +ATOM 26169 H1 TIP3W9079 57.381 51.585 43.077 0.00 0.00 WT1 +ATOM 26170 H2 TIP3W9079 58.569 52.005 43.916 0.00 0.00 WT1 +ATOM 26171 OH2 TIP3W9080 7.086 18.992 63.426 0.00 0.00 WT1 +ATOM 26172 H1 TIP3W9080 6.880 19.829 63.841 0.00 0.00 WT1 +ATOM 26173 H2 TIP3W9080 7.282 19.217 62.516 0.00 0.00 WT1 +ATOM 26174 OH2 TIP3W9081 31.629 54.291 57.569 0.00 0.00 WT1 +ATOM 26175 H1 TIP3W9081 31.729 54.502 58.497 0.00 0.00 WT1 +ATOM 26176 H2 TIP3W9081 30.807 53.803 57.520 0.00 0.00 WT1 +ATOM 26177 OH2 TIP3W9082 61.394 22.228 58.380 0.00 0.00 WT1 +ATOM 26178 H1 TIP3W9082 61.595 22.426 59.295 0.00 0.00 WT1 +ATOM 26179 H2 TIP3W9082 60.688 21.584 58.423 0.00 0.00 WT1 +ATOM 26180 OH2 TIP3W9083 14.530 22.167 37.634 0.00 0.00 WT1 +ATOM 26181 H1 TIP3W9083 14.105 22.041 36.785 0.00 0.00 WT1 +ATOM 26182 H2 TIP3W9083 13.847 21.971 38.275 0.00 0.00 WT1 +ATOM 26183 OH2 TIP3W9084 58.568 53.172 31.842 0.00 0.00 WT1 +ATOM 26184 H1 TIP3W9084 58.990 52.317 31.926 0.00 0.00 WT1 +ATOM 26185 H2 TIP3W9084 59.205 53.790 32.200 0.00 0.00 WT1 +ATOM 26186 OH2 TIP3W9085 18.621 46.056 10.131 0.00 0.00 WT1 +ATOM 26187 H1 TIP3W9085 18.440 46.696 10.819 0.00 0.00 WT1 +ATOM 26188 H2 TIP3W9085 18.248 45.238 10.459 0.00 0.00 WT1 +ATOM 26189 OH2 TIP3W9086 36.584 19.343 43.209 0.00 0.00 WT1 +ATOM 26190 H1 TIP3W9086 36.818 19.448 42.287 0.00 0.00 WT1 +ATOM 26191 H2 TIP3W9086 36.892 18.466 43.437 0.00 0.00 WT1 +ATOM 26192 OH2 TIP3W9087 34.534 47.893 22.013 0.00 0.00 WT1 +ATOM 26193 H1 TIP3W9087 34.754 48.757 22.361 0.00 0.00 WT1 +ATOM 26194 H2 TIP3W9087 33.712 47.662 22.446 0.00 0.00 WT1 +ATOM 26195 OH2 TIP3W9088 37.857 3.588 33.516 0.00 0.00 WT1 +ATOM 26196 H1 TIP3W9088 36.965 3.437 33.828 0.00 0.00 WT1 +ATOM 26197 H2 TIP3W9088 37.760 4.234 32.816 0.00 0.00 WT1 +ATOM 26198 OH2 TIP3W9089 60.734 52.141 46.421 0.00 0.00 WT1 +ATOM 26199 H1 TIP3W9089 60.207 51.775 47.131 0.00 0.00 WT1 +ATOM 26200 H2 TIP3W9089 60.334 52.991 46.238 0.00 0.00 WT1 +ATOM 26201 OH2 TIP3W9090 17.410 35.390 60.720 0.00 0.00 WT1 +ATOM 26202 H1 TIP3W9090 17.650 34.726 61.366 0.00 0.00 WT1 +ATOM 26203 H2 TIP3W9090 17.909 36.166 60.977 0.00 0.00 WT1 +ATOM 26204 OH2 TIP3W9091 59.998 18.186 35.057 0.00 0.00 WT1 +ATOM 26205 H1 TIP3W9091 59.122 18.294 34.688 0.00 0.00 WT1 +ATOM 26206 H2 TIP3W9091 60.543 17.932 34.312 0.00 0.00 WT1 +ATOM 26207 OH2 TIP3W9092 32.746 61.725 36.959 0.00 0.00 WT1 +ATOM 26208 H1 TIP3W9092 32.318 61.868 37.803 0.00 0.00 WT1 +ATOM 26209 H2 TIP3W9092 33.677 61.658 37.170 0.00 0.00 WT1 +ATOM 26210 OH2 TIP3W9093 23.632 4.544 13.692 0.00 0.00 WT1 +ATOM 26211 H1 TIP3W9093 24.465 5.015 13.668 0.00 0.00 WT1 +ATOM 26212 H2 TIP3W9093 23.053 5.104 14.208 0.00 0.00 WT1 +ATOM 26213 OH2 TIP3W9094 7.582 43.606 36.664 0.00 0.00 WT1 +ATOM 26214 H1 TIP3W9094 7.119 43.890 37.452 0.00 0.00 WT1 +ATOM 26215 H2 TIP3W9094 8.449 44.004 36.739 0.00 0.00 WT1 +ATOM 26216 OH2 TIP3W9095 51.297 30.640 24.826 0.00 0.00 WT1 +ATOM 26217 H1 TIP3W9095 51.907 31.078 25.420 0.00 0.00 WT1 +ATOM 26218 H2 TIP3W9095 50.787 30.060 25.391 0.00 0.00 WT1 +ATOM 26219 OH2 TIP3W9096 23.813 1.045 21.790 0.00 0.00 WT1 +ATOM 26220 H1 TIP3W9096 24.361 1.811 21.960 0.00 0.00 WT1 +ATOM 26221 H2 TIP3W9096 24.406 0.411 21.385 0.00 0.00 WT1 +ATOM 26222 OH2 TIP3W9097 19.390 8.472 20.323 0.00 0.00 WT1 +ATOM 26223 H1 TIP3W9097 18.732 7.851 20.010 0.00 0.00 WT1 +ATOM 26224 H2 TIP3W9097 19.427 9.145 19.644 0.00 0.00 WT1 +ATOM 26225 OH2 TIP3W9098 12.499 49.759 56.344 0.00 0.00 WT1 +ATOM 26226 H1 TIP3W9098 13.247 49.167 56.425 0.00 0.00 WT1 +ATOM 26227 H2 TIP3W9098 11.939 49.350 55.684 0.00 0.00 WT1 +ATOM 26228 OH2 TIP3W9099 53.895 44.603 23.799 0.00 0.00 WT1 +ATOM 26229 H1 TIP3W9099 53.396 43.802 23.639 0.00 0.00 WT1 +ATOM 26230 H2 TIP3W9099 53.574 44.922 24.643 0.00 0.00 WT1 +ATOM 26231 OH2 TIP3W9100 64.899 30.490 23.708 0.00 0.00 WT1 +ATOM 26232 H1 TIP3W9100 64.302 30.289 22.987 0.00 0.00 WT1 +ATOM 26233 H2 TIP3W9100 65.197 29.635 24.019 0.00 0.00 WT1 +ATOM 26234 OH2 TIP3W9101 68.585 1.370 2.950 0.00 0.00 WT1 +ATOM 26235 H1 TIP3W9101 68.833 0.947 3.772 0.00 0.00 WT1 +ATOM 26236 H2 TIP3W9101 67.912 0.799 2.580 0.00 0.00 WT1 +ATOM 26237 OH2 TIP3W9102 60.542 14.463 0.830 0.00 0.00 WT1 +ATOM 26238 H1 TIP3W9102 60.067 15.266 1.046 0.00 0.00 WT1 +ATOM 26239 H2 TIP3W9102 60.837 14.124 1.676 0.00 0.00 WT1 +ATOM 26240 OH2 TIP3W9103 24.323 32.628 18.517 0.00 0.00 WT1 +ATOM 26241 H1 TIP3W9103 23.377 32.766 18.461 0.00 0.00 WT1 +ATOM 26242 H2 TIP3W9103 24.421 31.683 18.632 0.00 0.00 WT1 +ATOM 26243 OH2 TIP3W9104 51.830 20.502 55.822 0.00 0.00 WT1 +ATOM 26244 H1 TIP3W9104 52.766 20.703 55.798 0.00 0.00 WT1 +ATOM 26245 H2 TIP3W9104 51.709 20.021 56.640 0.00 0.00 WT1 +ATOM 26246 OH2 TIP3W9105 13.976 32.640 37.051 0.00 0.00 WT1 +ATOM 26247 H1 TIP3W9105 14.348 32.334 37.879 0.00 0.00 WT1 +ATOM 26248 H2 TIP3W9105 13.936 33.592 37.144 0.00 0.00 WT1 +ATOM 26249 OH2 TIP3W9106 18.582 30.839 5.758 0.00 0.00 WT1 +ATOM 26250 H1 TIP3W9106 18.481 30.629 4.830 0.00 0.00 WT1 +ATOM 26251 H2 TIP3W9106 17.754 31.253 6.002 0.00 0.00 WT1 +ATOM 26252 OH2 TIP3W9107 51.732 58.277 63.731 0.00 0.00 WT1 +ATOM 26253 H1 TIP3W9107 52.096 57.463 64.081 0.00 0.00 WT1 +ATOM 26254 H2 TIP3W9107 52.465 58.689 63.273 0.00 0.00 WT1 +ATOM 26255 OH2 TIP3W9108 10.965 29.260 9.381 0.00 0.00 WT1 +ATOM 26256 H1 TIP3W9108 10.803 28.317 9.340 0.00 0.00 WT1 +ATOM 26257 H2 TIP3W9108 10.276 29.645 8.840 0.00 0.00 WT1 +ATOM 26258 OH2 TIP3W9109 40.142 42.197 20.157 0.00 0.00 WT1 +ATOM 26259 H1 TIP3W9109 40.934 42.289 19.626 0.00 0.00 WT1 +ATOM 26260 H2 TIP3W9109 40.049 41.254 20.286 0.00 0.00 WT1 +ATOM 26261 OH2 TIP3W9110 52.144 2.461 55.623 0.00 0.00 WT1 +ATOM 26262 H1 TIP3W9110 53.024 2.455 55.999 0.00 0.00 WT1 +ATOM 26263 H2 TIP3W9110 52.142 1.730 55.005 0.00 0.00 WT1 +ATOM 26264 OH2 TIP3W9111 24.096 34.494 40.898 0.00 0.00 WT1 +ATOM 26265 H1 TIP3W9111 24.629 34.306 40.125 0.00 0.00 WT1 +ATOM 26266 H2 TIP3W9111 24.709 34.883 41.523 0.00 0.00 WT1 +ATOM 26267 OH2 TIP3W9112 58.790 69.800 60.752 0.00 0.00 WT1 +ATOM 26268 H1 TIP3W9112 59.550 70.360 60.914 0.00 0.00 WT1 +ATOM 26269 H2 TIP3W9112 59.124 68.909 60.849 0.00 0.00 WT1 +ATOM 26270 OH2 TIP3W9113 41.461 27.587 61.342 0.00 0.00 WT1 +ATOM 26271 H1 TIP3W9113 40.719 27.414 61.920 0.00 0.00 WT1 +ATOM 26272 H2 TIP3W9113 41.081 28.048 60.594 0.00 0.00 WT1 +ATOM 26273 OH2 TIP3W9114 38.023 27.942 67.718 0.00 0.00 WT1 +ATOM 26274 H1 TIP3W9114 37.708 28.823 67.921 0.00 0.00 WT1 +ATOM 26275 H2 TIP3W9114 38.157 27.533 68.573 0.00 0.00 WT1 +ATOM 26276 OH2 TIP3W9115 14.117 16.152 61.371 0.00 0.00 WT1 +ATOM 26277 H1 TIP3W9115 14.144 16.222 62.325 0.00 0.00 WT1 +ATOM 26278 H2 TIP3W9115 14.384 15.252 61.188 0.00 0.00 WT1 +ATOM 26279 OH2 TIP3W9116 50.082 4.689 55.546 0.00 0.00 WT1 +ATOM 26280 H1 TIP3W9116 49.672 4.450 54.715 0.00 0.00 WT1 +ATOM 26281 H2 TIP3W9116 50.742 4.011 55.692 0.00 0.00 WT1 +ATOM 26282 OH2 TIP3W9117 6.169 46.382 22.771 0.00 0.00 WT1 +ATOM 26283 H1 TIP3W9117 6.173 45.735 23.477 0.00 0.00 WT1 +ATOM 26284 H2 TIP3W9117 6.267 45.866 21.972 0.00 0.00 WT1 +ATOM 26285 OH2 TIP3W9118 67.503 8.104 48.680 0.00 0.00 WT1 +ATOM 26286 H1 TIP3W9118 68.453 8.003 48.614 0.00 0.00 WT1 +ATOM 26287 H2 TIP3W9118 67.167 7.753 47.856 0.00 0.00 WT1 +ATOM 26288 OH2 TIP3W9119 27.394 33.325 4.271 0.00 0.00 WT1 +ATOM 26289 H1 TIP3W9119 28.170 32.834 4.002 0.00 0.00 WT1 +ATOM 26290 H2 TIP3W9119 27.202 33.896 3.527 0.00 0.00 WT1 +ATOM 26291 OH2 TIP3W9120 53.085 47.548 28.268 0.00 0.00 WT1 +ATOM 26292 H1 TIP3W9120 53.252 47.817 27.365 0.00 0.00 WT1 +ATOM 26293 H2 TIP3W9120 53.739 46.871 28.443 0.00 0.00 WT1 +ATOM 26294 OH2 TIP3W9121 61.172 53.667 7.215 0.00 0.00 WT1 +ATOM 26295 H1 TIP3W9121 61.756 54.391 7.440 0.00 0.00 WT1 +ATOM 26296 H2 TIP3W9121 61.155 53.662 6.258 0.00 0.00 WT1 +ATOM 26297 OH2 TIP3W9122 1.255 68.450 51.734 0.00 0.00 WT1 +ATOM 26298 H1 TIP3W9122 1.972 69.042 51.503 0.00 0.00 WT1 +ATOM 26299 H2 TIP3W9122 1.448 67.642 51.258 0.00 0.00 WT1 +ATOM 26300 OH2 TIP3W9123 10.814 12.565 15.717 0.00 0.00 WT1 +ATOM 26301 H1 TIP3W9123 11.632 12.886 16.097 0.00 0.00 WT1 +ATOM 26302 H2 TIP3W9123 10.364 12.136 16.445 0.00 0.00 WT1 +ATOM 26303 OH2 TIP3W9124 59.507 59.368 59.883 0.00 0.00 WT1 +ATOM 26304 H1 TIP3W9124 59.605 60.105 59.280 0.00 0.00 WT1 +ATOM 26305 H2 TIP3W9124 59.489 59.769 60.751 0.00 0.00 WT1 +ATOM 26306 OH2 TIP3W9125 22.583 14.743 35.361 0.00 0.00 WT1 +ATOM 26307 H1 TIP3W9125 21.732 14.550 34.967 0.00 0.00 WT1 +ATOM 26308 H2 TIP3W9125 22.581 15.692 35.483 0.00 0.00 WT1 +ATOM 26309 OH2 TIP3W9126 67.841 58.667 56.688 0.00 0.00 WT1 +ATOM 26310 H1 TIP3W9126 68.592 58.978 56.182 0.00 0.00 WT1 +ATOM 26311 H2 TIP3W9126 68.007 58.975 57.578 0.00 0.00 WT1 +ATOM 26312 OH2 TIP3W9127 20.316 38.125 16.630 0.00 0.00 WT1 +ATOM 26313 H1 TIP3W9127 19.687 37.725 16.029 0.00 0.00 WT1 +ATOM 26314 H2 TIP3W9127 20.582 38.935 16.195 0.00 0.00 WT1 +ATOM 26315 OH2 TIP3W9128 8.770 24.631 26.806 0.00 0.00 WT1 +ATOM 26316 H1 TIP3W9128 7.858 24.351 26.882 0.00 0.00 WT1 +ATOM 26317 H2 TIP3W9128 8.837 25.390 27.386 0.00 0.00 WT1 +ATOM 26318 OH2 TIP3W9129 55.091 16.101 48.139 0.00 0.00 WT1 +ATOM 26319 H1 TIP3W9129 55.241 15.406 47.497 0.00 0.00 WT1 +ATOM 26320 H2 TIP3W9129 54.335 16.581 47.801 0.00 0.00 WT1 +ATOM 26321 OH2 TIP3W9130 12.609 14.195 48.920 0.00 0.00 WT1 +ATOM 26322 H1 TIP3W9130 13.291 13.611 48.589 0.00 0.00 WT1 +ATOM 26323 H2 TIP3W9130 11.814 13.917 48.465 0.00 0.00 WT1 +ATOM 26324 OH2 TIP3W9131 55.013 11.102 43.822 0.00 0.00 WT1 +ATOM 26325 H1 TIP3W9131 55.922 11.063 43.524 0.00 0.00 WT1 +ATOM 26326 H2 TIP3W9131 54.618 10.294 43.495 0.00 0.00 WT1 +ATOM 26327 OH2 TIP3W9132 25.089 49.180 20.169 0.00 0.00 WT1 +ATOM 26328 H1 TIP3W9132 25.933 48.985 19.760 0.00 0.00 WT1 +ATOM 26329 H2 TIP3W9132 24.801 49.991 19.750 0.00 0.00 WT1 +ATOM 26330 OH2 TIP3W9134 10.862 33.534 18.067 0.00 0.00 WT1 +ATOM 26331 H1 TIP3W9134 10.834 34.432 17.737 0.00 0.00 WT1 +ATOM 26332 H2 TIP3W9134 10.866 33.629 19.020 0.00 0.00 WT1 +ATOM 26333 OH2 TIP3W9135 69.021 39.740 6.822 0.00 0.00 WT1 +ATOM 26334 H1 TIP3W9135 69.281 40.598 7.159 0.00 0.00 WT1 +ATOM 26335 H2 TIP3W9135 69.371 39.716 5.931 0.00 0.00 WT1 +ATOM 26336 OH2 TIP3W9136 19.645 36.611 53.790 0.00 0.00 WT1 +ATOM 26337 H1 TIP3W9136 18.852 36.124 54.012 0.00 0.00 WT1 +ATOM 26338 H2 TIP3W9136 19.341 37.503 53.625 0.00 0.00 WT1 +ATOM 26339 OH2 TIP3W9138 20.111 48.729 41.373 0.00 0.00 WT1 +ATOM 26340 H1 TIP3W9138 20.800 48.857 42.025 0.00 0.00 WT1 +ATOM 26341 H2 TIP3W9138 19.793 47.840 41.531 0.00 0.00 WT1 +ATOM 26342 OH2 TIP3W9139 14.353 3.931 13.340 0.00 0.00 WT1 +ATOM 26343 H1 TIP3W9139 14.562 3.135 12.851 0.00 0.00 WT1 +ATOM 26344 H2 TIP3W9139 13.516 3.740 13.762 0.00 0.00 WT1 +ATOM 26345 OH2 TIP3W9140 11.011 54.095 2.060 0.00 0.00 WT1 +ATOM 26346 H1 TIP3W9140 11.840 54.096 2.537 0.00 0.00 WT1 +ATOM 26347 H2 TIP3W9140 10.479 54.757 2.501 0.00 0.00 WT1 +ATOM 26348 OH2 TIP3W9141 69.338 50.514 43.096 0.00 0.00 WT1 +ATOM 26349 H1 TIP3W9141 69.427 51.006 43.913 0.00 0.00 WT1 +ATOM 26350 H2 TIP3W9141 69.252 49.602 43.374 0.00 0.00 WT1 +ATOM 26351 OH2 TIP3W9142 69.106 25.497 19.654 0.00 0.00 WT1 +ATOM 26352 H1 TIP3W9142 69.482 24.634 19.824 0.00 0.00 WT1 +ATOM 26353 H2 TIP3W9142 69.009 25.533 18.702 0.00 0.00 WT1 +ATOM 26354 OH2 TIP3W9144 38.112 12.051 47.652 0.00 0.00 WT1 +ATOM 26355 H1 TIP3W9144 37.961 11.140 47.399 0.00 0.00 WT1 +ATOM 26356 H2 TIP3W9144 38.239 12.513 46.823 0.00 0.00 WT1 +ATOM 26357 OH2 TIP3W9145 67.550 0.210 26.901 0.00 0.00 WT1 +ATOM 26358 H1 TIP3W9145 68.485 0.129 27.091 0.00 0.00 WT1 +ATOM 26359 H2 TIP3W9145 67.193 0.687 27.650 0.00 0.00 WT1 +ATOM 26360 OH2 TIP3W9146 55.337 7.960 34.938 0.00 0.00 WT1 +ATOM 26361 H1 TIP3W9146 55.389 8.752 35.473 0.00 0.00 WT1 +ATOM 26362 H2 TIP3W9146 55.454 8.268 34.040 0.00 0.00 WT1 +ATOM 26363 OH2 TIP3W9147 33.411 9.730 57.075 0.00 0.00 WT1 +ATOM 26364 H1 TIP3W9147 33.294 8.824 57.360 0.00 0.00 WT1 +ATOM 26365 H2 TIP3W9147 32.694 10.208 57.492 0.00 0.00 WT1 +ATOM 26366 OH2 TIP3W9148 62.157 19.769 17.690 0.00 0.00 WT1 +ATOM 26367 H1 TIP3W9148 62.710 20.093 18.401 0.00 0.00 WT1 +ATOM 26368 H2 TIP3W9148 61.341 20.262 17.776 0.00 0.00 WT1 +ATOM 26369 OH2 TIP3W9149 61.617 26.643 68.663 0.00 0.00 WT1 +ATOM 26370 H1 TIP3W9149 61.614 26.747 69.614 0.00 0.00 WT1 +ATOM 26371 H2 TIP3W9149 60.894 27.192 68.358 0.00 0.00 WT1 +ATOM 26372 OH2 TIP3W9150 58.219 70.240 35.640 0.00 0.00 WT1 +ATOM 26373 H1 TIP3W9150 57.861 69.583 35.043 0.00 0.00 WT1 +ATOM 26374 H2 TIP3W9150 57.476 70.806 35.846 0.00 0.00 WT1 +ATOM 26375 OH2 TIP3W9152 70.770 30.422 20.627 0.00 0.00 WT1 +ATOM 26376 H1 TIP3W9152 70.246 29.724 20.235 0.00 0.00 WT1 +ATOM 26377 H2 TIP3W9152 71.484 30.565 20.006 0.00 0.00 WT1 +ATOM 26378 OH2 TIP3W9153 9.262 8.495 55.062 0.00 0.00 WT1 +ATOM 26379 H1 TIP3W9153 9.187 9.236 55.664 0.00 0.00 WT1 +ATOM 26380 H2 TIP3W9153 10.195 8.448 54.855 0.00 0.00 WT1 +ATOM 26381 OH2 TIP3W9154 65.717 43.247 58.376 0.00 0.00 WT1 +ATOM 26382 H1 TIP3W9154 64.768 43.278 58.252 0.00 0.00 WT1 +ATOM 26383 H2 TIP3W9154 66.060 42.962 57.529 0.00 0.00 WT1 +ATOM 26384 OH2 TIP3W9155 56.287 38.691 70.183 0.00 0.00 WT1 +ATOM 26385 H1 TIP3W9155 55.384 38.617 70.493 0.00 0.00 WT1 +ATOM 26386 H2 TIP3W9155 56.272 38.306 69.307 0.00 0.00 WT1 +ATOM 26387 OH2 TIP3W9156 65.955 31.980 30.052 0.00 0.00 WT1 +ATOM 26388 H1 TIP3W9156 66.028 32.854 29.669 0.00 0.00 WT1 +ATOM 26389 H2 TIP3W9156 65.063 31.701 29.845 0.00 0.00 WT1 +ATOM 26390 OH2 TIP3W9157 23.366 33.819 50.165 0.00 0.00 WT1 +ATOM 26391 H1 TIP3W9157 22.947 33.890 51.023 0.00 0.00 WT1 +ATOM 26392 H2 TIP3W9157 22.648 33.911 49.539 0.00 0.00 WT1 +ATOM 26393 OH2 TIP3W9158 15.623 68.475 42.773 0.00 0.00 WT1 +ATOM 26394 H1 TIP3W9158 15.333 69.044 42.061 0.00 0.00 WT1 +ATOM 26395 H2 TIP3W9158 15.416 68.963 43.570 0.00 0.00 WT1 +ATOM 26396 OH2 TIP3W9159 50.890 51.090 15.944 0.00 0.00 WT1 +ATOM 26397 H1 TIP3W9159 50.962 50.152 15.767 0.00 0.00 WT1 +ATOM 26398 H2 TIP3W9159 51.689 51.306 16.424 0.00 0.00 WT1 +ATOM 26399 OH2 TIP3W9160 0.666 59.175 12.077 0.00 0.00 WT1 +ATOM 26400 H1 TIP3W9160 1.006 59.275 12.966 0.00 0.00 WT1 +ATOM 26401 H2 TIP3W9160 0.763 60.043 11.684 0.00 0.00 WT1 +ATOM 26402 OH2 TIP3W9161 27.147 64.454 36.120 0.00 0.00 WT1 +ATOM 26403 H1 TIP3W9161 26.439 64.980 36.494 0.00 0.00 WT1 +ATOM 26404 H2 TIP3W9161 26.793 63.565 36.086 0.00 0.00 WT1 +ATOM 26405 OH2 TIP3W9162 58.931 30.878 57.544 0.00 0.00 WT1 +ATOM 26406 H1 TIP3W9162 59.713 31.410 57.398 0.00 0.00 WT1 +ATOM 26407 H2 TIP3W9162 58.553 30.763 56.672 0.00 0.00 WT1 +ATOM 26408 OH2 TIP3W9163 61.214 48.406 67.366 0.00 0.00 WT1 +ATOM 26409 H1 TIP3W9163 60.486 48.852 66.932 0.00 0.00 WT1 +ATOM 26410 H2 TIP3W9163 61.445 47.692 66.773 0.00 0.00 WT1 +ATOM 26411 OH2 TIP3W9164 51.935 44.816 26.320 0.00 0.00 WT1 +ATOM 26412 H1 TIP3W9164 51.832 44.769 27.270 0.00 0.00 WT1 +ATOM 26413 H2 TIP3W9164 51.539 45.653 26.077 0.00 0.00 WT1 +ATOM 26414 OH2 TIP3W9165 63.362 11.839 60.334 0.00 0.00 WT1 +ATOM 26415 H1 TIP3W9165 64.317 11.891 60.389 0.00 0.00 WT1 +ATOM 26416 H2 TIP3W9165 63.051 12.557 60.886 0.00 0.00 WT1 +ATOM 26417 OH2 TIP3W9166 52.955 51.522 60.261 0.00 0.00 WT1 +ATOM 26418 H1 TIP3W9166 52.994 52.473 60.155 0.00 0.00 WT1 +ATOM 26419 H2 TIP3W9166 53.058 51.381 61.202 0.00 0.00 WT1 +ATOM 26420 OH2 TIP3W9167 9.583 8.632 68.466 0.00 0.00 WT1 +ATOM 26421 H1 TIP3W9167 9.584 8.840 69.400 0.00 0.00 WT1 +ATOM 26422 H2 TIP3W9167 10.439 8.234 68.308 0.00 0.00 WT1 +ATOM 26423 OH2 TIP3W9168 66.187 15.145 55.880 0.00 0.00 WT1 +ATOM 26424 H1 TIP3W9168 66.076 14.237 55.600 0.00 0.00 WT1 +ATOM 26425 H2 TIP3W9168 66.033 15.125 56.825 0.00 0.00 WT1 +ATOM 26426 OH2 TIP3W9169 47.655 44.850 5.398 0.00 0.00 WT1 +ATOM 26427 H1 TIP3W9169 46.947 44.404 5.863 0.00 0.00 WT1 +ATOM 26428 H2 TIP3W9169 47.364 45.760 5.335 0.00 0.00 WT1 +ATOM 26429 OH2 TIP3W9170 64.727 3.958 58.930 0.00 0.00 WT1 +ATOM 26430 H1 TIP3W9170 64.726 3.702 58.008 0.00 0.00 WT1 +ATOM 26431 H2 TIP3W9170 65.596 4.333 59.074 0.00 0.00 WT1 +ATOM 26432 OH2 TIP3W9171 56.018 61.207 43.329 0.00 0.00 WT1 +ATOM 26433 H1 TIP3W9171 55.138 60.852 43.453 0.00 0.00 WT1 +ATOM 26434 H2 TIP3W9171 55.876 62.082 42.969 0.00 0.00 WT1 +ATOM 26435 OH2 TIP3W9172 70.033 27.258 32.678 0.00 0.00 WT1 +ATOM 26436 H1 TIP3W9172 70.361 26.359 32.698 0.00 0.00 WT1 +ATOM 26437 H2 TIP3W9172 70.660 27.754 33.205 0.00 0.00 WT1 +ATOM 26438 OH2 TIP3W9173 1.759 51.677 35.249 0.00 0.00 WT1 +ATOM 26439 H1 TIP3W9173 2.179 51.726 36.108 0.00 0.00 WT1 +ATOM 26440 H2 TIP3W9173 2.117 50.883 34.852 0.00 0.00 WT1 +ATOM 26441 OH2 TIP3W9174 51.300 3.142 29.158 0.00 0.00 WT1 +ATOM 26442 H1 TIP3W9174 51.946 2.611 29.624 0.00 0.00 WT1 +ATOM 26443 H2 TIP3W9174 51.348 2.837 28.252 0.00 0.00 WT1 +ATOM 26444 OH2 TIP3W9175 47.661 21.216 18.396 0.00 0.00 WT1 +ATOM 26445 H1 TIP3W9175 48.349 20.610 18.671 0.00 0.00 WT1 +ATOM 26446 H2 TIP3W9175 48.132 21.961 18.023 0.00 0.00 WT1 +ATOM 26447 OH2 TIP3W9176 8.085 47.974 9.245 0.00 0.00 WT1 +ATOM 26448 H1 TIP3W9176 8.867 48.062 8.700 0.00 0.00 WT1 +ATOM 26449 H2 TIP3W9176 8.141 47.088 9.603 0.00 0.00 WT1 +ATOM 26450 OH2 TIP3W9177 60.730 66.941 15.803 0.00 0.00 WT1 +ATOM 26451 H1 TIP3W9177 60.627 67.658 16.429 0.00 0.00 WT1 +ATOM 26452 H2 TIP3W9177 61.092 66.221 16.319 0.00 0.00 WT1 +ATOM 26453 OH2 TIP3W9178 45.558 55.957 34.738 0.00 0.00 WT1 +ATOM 26454 H1 TIP3W9178 44.755 55.485 34.959 0.00 0.00 WT1 +ATOM 26455 H2 TIP3W9178 45.255 56.787 34.369 0.00 0.00 WT1 +ATOM 26456 OH2 TIP3W9179 68.674 20.052 19.767 0.00 0.00 WT1 +ATOM 26457 H1 TIP3W9179 68.142 19.873 18.992 0.00 0.00 WT1 +ATOM 26458 H2 TIP3W9179 69.310 20.705 19.475 0.00 0.00 WT1 +ATOM 26459 OH2 TIP3W9180 6.735 56.113 52.626 0.00 0.00 WT1 +ATOM 26460 H1 TIP3W9180 6.949 55.981 51.703 0.00 0.00 WT1 +ATOM 26461 H2 TIP3W9180 5.898 56.577 52.615 0.00 0.00 WT1 +ATOM 26462 OH2 TIP3W9181 70.151 24.487 13.302 0.00 0.00 WT1 +ATOM 26463 H1 TIP3W9181 70.110 23.661 13.784 0.00 0.00 WT1 +ATOM 26464 H2 TIP3W9181 70.614 25.085 13.888 0.00 0.00 WT1 +ATOM 26465 OH2 TIP3W9182 3.034 10.141 27.518 0.00 0.00 WT1 +ATOM 26466 H1 TIP3W9182 3.474 10.393 26.706 0.00 0.00 WT1 +ATOM 26467 H2 TIP3W9182 2.132 10.442 27.406 0.00 0.00 WT1 +ATOM 26468 OH2 TIP3W9183 14.304 10.197 56.111 0.00 0.00 WT1 +ATOM 26469 H1 TIP3W9183 14.703 10.920 55.628 0.00 0.00 WT1 +ATOM 26470 H2 TIP3W9183 14.367 9.448 55.518 0.00 0.00 WT1 +ATOM 26471 OH2 TIP3W9184 50.931 28.956 13.196 0.00 0.00 WT1 +ATOM 26472 H1 TIP3W9184 51.356 28.265 13.703 0.00 0.00 WT1 +ATOM 26473 H2 TIP3W9184 51.302 28.871 12.317 0.00 0.00 WT1 +ATOM 26474 OH2 TIP3W9185 58.021 23.203 66.838 0.00 0.00 WT1 +ATOM 26475 H1 TIP3W9185 58.898 22.827 66.913 0.00 0.00 WT1 +ATOM 26476 H2 TIP3W9185 58.025 23.946 67.441 0.00 0.00 WT1 +ATOM 26477 OH2 TIP3W9186 65.551 59.941 64.455 0.00 0.00 WT1 +ATOM 26478 H1 TIP3W9186 65.646 60.676 63.850 0.00 0.00 WT1 +ATOM 26479 H2 TIP3W9186 66.447 59.638 64.607 0.00 0.00 WT1 +ATOM 26480 OH2 TIP3W9187 61.780 57.568 21.333 0.00 0.00 WT1 +ATOM 26481 H1 TIP3W9187 62.502 57.282 21.892 0.00 0.00 WT1 +ATOM 26482 H2 TIP3W9187 61.450 58.362 21.754 0.00 0.00 WT1 +ATOM 26483 OH2 TIP3W9188 10.111 49.400 47.155 0.00 0.00 WT1 +ATOM 26484 H1 TIP3W9188 10.275 50.145 47.733 0.00 0.00 WT1 +ATOM 26485 H2 TIP3W9188 10.658 48.698 47.508 0.00 0.00 WT1 +ATOM 26486 OH2 TIP3W9189 25.048 45.070 32.179 0.00 0.00 WT1 +ATOM 26487 H1 TIP3W9189 25.944 44.842 31.932 0.00 0.00 WT1 +ATOM 26488 H2 TIP3W9189 24.608 45.248 31.347 0.00 0.00 WT1 +ATOM 26489 OH2 TIP3W9190 66.580 17.226 20.292 0.00 0.00 WT1 +ATOM 26490 H1 TIP3W9190 65.710 17.575 20.098 0.00 0.00 WT1 +ATOM 26491 H2 TIP3W9190 66.896 17.759 21.021 0.00 0.00 WT1 +ATOM 26492 OH2 TIP3W9191 31.857 3.397 63.364 0.00 0.00 WT1 +ATOM 26493 H1 TIP3W9191 31.116 3.800 63.817 0.00 0.00 WT1 +ATOM 26494 H2 TIP3W9191 31.603 2.481 63.258 0.00 0.00 WT1 +ATOM 26495 OH2 TIP3W9192 55.441 11.336 64.716 0.00 0.00 WT1 +ATOM 26496 H1 TIP3W9192 55.852 12.133 64.380 0.00 0.00 WT1 +ATOM 26497 H2 TIP3W9192 56.149 10.692 64.737 0.00 0.00 WT1 +ATOM 26498 OH2 TIP3W9193 6.349 4.548 20.453 0.00 0.00 WT1 +ATOM 26499 H1 TIP3W9193 6.447 5.373 19.978 0.00 0.00 WT1 +ATOM 26500 H2 TIP3W9193 7.031 3.980 20.092 0.00 0.00 WT1 +ATOM 26501 OH2 TIP3W9194 53.637 33.304 64.396 0.00 0.00 WT1 +ATOM 26502 H1 TIP3W9194 53.012 32.855 64.966 0.00 0.00 WT1 +ATOM 26503 H2 TIP3W9194 53.156 33.449 63.581 0.00 0.00 WT1 +ATOM 26504 OH2 TIP3W9195 8.993 38.397 41.245 0.00 0.00 WT1 +ATOM 26505 H1 TIP3W9195 8.664 37.499 41.193 0.00 0.00 WT1 +ATOM 26506 H2 TIP3W9195 9.241 38.613 40.346 0.00 0.00 WT1 +ATOM 26507 OH2 TIP3W9196 16.455 19.240 19.681 0.00 0.00 WT1 +ATOM 26508 H1 TIP3W9196 17.095 19.342 18.977 0.00 0.00 WT1 +ATOM 26509 H2 TIP3W9196 16.524 20.049 20.188 0.00 0.00 WT1 +ATOM 26510 OH2 TIP3W9197 38.225 12.576 27.272 0.00 0.00 WT1 +ATOM 26511 H1 TIP3W9197 38.231 13.202 26.548 0.00 0.00 WT1 +ATOM 26512 H2 TIP3W9197 37.508 11.977 27.065 0.00 0.00 WT1 +ATOM 26513 OH2 TIP3W9198 12.645 41.135 50.509 0.00 0.00 WT1 +ATOM 26514 H1 TIP3W9198 13.178 40.724 49.828 0.00 0.00 WT1 +ATOM 26515 H2 TIP3W9198 11.825 40.641 50.502 0.00 0.00 WT1 +ATOM 26516 OH2 TIP3W9199 65.217 18.441 13.419 0.00 0.00 WT1 +ATOM 26517 H1 TIP3W9199 64.448 17.881 13.316 0.00 0.00 WT1 +ATOM 26518 H2 TIP3W9199 65.321 18.865 12.567 0.00 0.00 WT1 +ATOM 26519 OH2 TIP3W9200 30.498 60.156 26.840 0.00 0.00 WT1 +ATOM 26520 H1 TIP3W9200 30.015 60.278 26.023 0.00 0.00 WT1 +ATOM 26521 H2 TIP3W9200 31.385 59.926 26.562 0.00 0.00 WT1 +ATOM 26522 OH2 TIP3W9201 28.439 43.465 59.307 0.00 0.00 WT1 +ATOM 26523 H1 TIP3W9201 27.857 42.767 59.007 0.00 0.00 WT1 +ATOM 26524 H2 TIP3W9201 29.247 43.015 59.555 0.00 0.00 WT1 +ATOM 26525 OH2 TIP3W9202 23.645 48.650 57.705 0.00 0.00 WT1 +ATOM 26526 H1 TIP3W9202 22.849 48.471 57.203 0.00 0.00 WT1 +ATOM 26527 H2 TIP3W9202 23.583 48.073 58.466 0.00 0.00 WT1 +ATOM 26528 OH2 TIP3W9203 69.500 44.042 37.476 0.00 0.00 WT1 +ATOM 26529 H1 TIP3W9203 69.861 43.202 37.758 0.00 0.00 WT1 +ATOM 26530 H2 TIP3W9203 70.023 44.284 36.712 0.00 0.00 WT1 +ATOM 26531 OH2 TIP3W9204 30.824 35.859 23.337 0.00 0.00 WT1 +ATOM 26532 H1 TIP3W9204 30.455 35.792 22.457 0.00 0.00 WT1 +ATOM 26533 H2 TIP3W9204 30.196 35.403 23.897 0.00 0.00 WT1 +ATOM 26534 OH2 TIP3W9205 60.319 5.110 31.236 0.00 0.00 WT1 +ATOM 26535 H1 TIP3W9205 60.900 5.632 31.789 0.00 0.00 WT1 +ATOM 26536 H2 TIP3W9205 59.541 5.656 31.122 0.00 0.00 WT1 +ATOM 26537 OH2 TIP3W9206 7.075 25.291 10.955 0.00 0.00 WT1 +ATOM 26538 H1 TIP3W9206 6.682 26.162 10.993 0.00 0.00 WT1 +ATOM 26539 H2 TIP3W9206 7.512 25.187 11.800 0.00 0.00 WT1 +ATOM 26540 OH2 TIP3W9207 13.019 29.670 47.147 0.00 0.00 WT1 +ATOM 26541 H1 TIP3W9207 12.205 30.150 46.995 0.00 0.00 WT1 +ATOM 26542 H2 TIP3W9207 13.655 30.085 46.565 0.00 0.00 WT1 +ATOM 26543 OH2 TIP3W9209 47.863 57.549 28.576 0.00 0.00 WT1 +ATOM 26544 H1 TIP3W9209 47.551 58.449 28.667 0.00 0.00 WT1 +ATOM 26545 H2 TIP3W9209 47.095 57.008 28.763 0.00 0.00 WT1 +ATOM 26546 OH2 TIP3W9210 19.267 46.659 38.105 0.00 0.00 WT1 +ATOM 26547 H1 TIP3W9210 20.101 46.580 38.568 0.00 0.00 WT1 +ATOM 26548 H2 TIP3W9210 19.374 46.115 37.324 0.00 0.00 WT1 +ATOM 26549 OH2 TIP3W9211 29.606 23.093 63.993 0.00 0.00 WT1 +ATOM 26550 H1 TIP3W9211 29.839 23.393 63.115 0.00 0.00 WT1 +ATOM 26551 H2 TIP3W9211 29.602 22.138 63.927 0.00 0.00 WT1 +ATOM 26552 OH2 TIP3W9212 3.256 30.587 10.575 0.00 0.00 WT1 +ATOM 26553 H1 TIP3W9212 3.586 29.939 11.197 0.00 0.00 WT1 +ATOM 26554 H2 TIP3W9212 4.039 30.915 10.132 0.00 0.00 WT1 +ATOM 26555 OH2 TIP3W9213 41.222 50.451 38.083 0.00 0.00 WT1 +ATOM 26556 H1 TIP3W9213 40.907 49.982 38.856 0.00 0.00 WT1 +ATOM 26557 H2 TIP3W9213 41.936 51.000 38.409 0.00 0.00 WT1 +ATOM 26558 OH2 TIP3W9214 39.775 62.128 10.713 0.00 0.00 WT1 +ATOM 26559 H1 TIP3W9214 40.301 61.392 10.400 0.00 0.00 WT1 +ATOM 26560 H2 TIP3W9214 40.412 62.820 10.891 0.00 0.00 WT1 +ATOM 26561 OH2 TIP3W9215 4.674 32.447 48.756 0.00 0.00 WT1 +ATOM 26562 H1 TIP3W9215 5.171 32.423 47.938 0.00 0.00 WT1 +ATOM 26563 H2 TIP3W9215 4.160 33.253 48.702 0.00 0.00 WT1 +ATOM 26564 OH2 TIP3W9216 52.354 1.255 31.464 0.00 0.00 WT1 +ATOM 26565 H1 TIP3W9216 52.627 1.150 32.376 0.00 0.00 WT1 +ATOM 26566 H2 TIP3W9216 51.402 1.163 31.487 0.00 0.00 WT1 +ATOM 26567 OH2 TIP3W9217 59.839 66.516 63.694 0.00 0.00 WT1 +ATOM 26568 H1 TIP3W9217 59.087 65.926 63.631 0.00 0.00 WT1 +ATOM 26569 H2 TIP3W9217 60.174 66.383 64.580 0.00 0.00 WT1 +ATOM 26570 OH2 TIP3W9218 63.609 18.546 8.535 0.00 0.00 WT1 +ATOM 26571 H1 TIP3W9218 64.449 18.744 8.121 0.00 0.00 WT1 +ATOM 26572 H2 TIP3W9218 63.432 19.304 9.093 0.00 0.00 WT1 +ATOM 26573 OH2 TIP3W9219 31.063 46.297 15.399 0.00 0.00 WT1 +ATOM 26574 H1 TIP3W9219 31.061 45.365 15.619 0.00 0.00 WT1 +ATOM 26575 H2 TIP3W9219 30.287 46.649 15.834 0.00 0.00 WT1 +ATOM 26576 OH2 TIP3W9220 31.970 7.999 34.000 0.00 0.00 WT1 +ATOM 26577 H1 TIP3W9220 31.591 7.711 33.170 0.00 0.00 WT1 +ATOM 26578 H2 TIP3W9220 31.405 8.717 34.286 0.00 0.00 WT1 +ATOM 26579 OH2 TIP3W9221 30.951 9.733 25.526 0.00 0.00 WT1 +ATOM 26580 H1 TIP3W9221 30.910 9.159 24.761 0.00 0.00 WT1 +ATOM 26581 H2 TIP3W9221 30.495 9.249 26.215 0.00 0.00 WT1 +ATOM 26582 OH2 TIP3W9222 12.560 42.693 27.060 0.00 0.00 WT1 +ATOM 26583 H1 TIP3W9222 11.931 43.412 26.986 0.00 0.00 WT1 +ATOM 26584 H2 TIP3W9222 13.388 43.120 27.280 0.00 0.00 WT1 +ATOM 26585 OH2 TIP3W9223 59.608 62.646 44.957 0.00 0.00 WT1 +ATOM 26586 H1 TIP3W9223 59.331 63.555 44.847 0.00 0.00 WT1 +ATOM 26587 H2 TIP3W9223 58.834 62.199 45.300 0.00 0.00 WT1 +ATOM 26588 OH2 TIP3W9224 2.323 2.150 46.798 0.00 0.00 WT1 +ATOM 26589 H1 TIP3W9224 1.609 1.628 47.164 0.00 0.00 WT1 +ATOM 26590 H2 TIP3W9224 2.997 2.144 47.477 0.00 0.00 WT1 +ATOM 26591 OH2 TIP3W9225 29.258 11.515 63.035 0.00 0.00 WT1 +ATOM 26592 H1 TIP3W9225 29.487 12.157 63.706 0.00 0.00 WT1 +ATOM 26593 H2 TIP3W9225 29.680 10.705 63.324 0.00 0.00 WT1 +ATOM 26594 OH2 TIP3W9226 21.160 17.048 34.993 0.00 0.00 WT1 +ATOM 26595 H1 TIP3W9226 21.173 17.831 34.443 0.00 0.00 WT1 +ATOM 26596 H2 TIP3W9226 20.611 17.288 35.740 0.00 0.00 WT1 +ATOM 26597 OH2 TIP3W9227 61.001 13.413 19.831 0.00 0.00 WT1 +ATOM 26598 H1 TIP3W9227 60.159 13.702 19.480 0.00 0.00 WT1 +ATOM 26599 H2 TIP3W9227 60.967 13.646 20.759 0.00 0.00 WT1 +ATOM 26600 OH2 TIP3W9228 70.900 66.439 43.912 0.00 0.00 WT1 +ATOM 26601 H1 TIP3W9228 70.164 66.077 43.418 0.00 0.00 WT1 +ATOM 26602 H2 TIP3W9228 71.209 65.710 44.450 0.00 0.00 WT1 +ATOM 26603 OH2 TIP3W9229 36.484 42.933 11.891 0.00 0.00 WT1 +ATOM 26604 H1 TIP3W9229 36.582 42.877 12.841 0.00 0.00 WT1 +ATOM 26605 H2 TIP3W9229 35.929 43.700 11.752 0.00 0.00 WT1 +ATOM 26606 OH2 TIP3W9230 4.473 27.579 45.073 0.00 0.00 WT1 +ATOM 26607 H1 TIP3W9230 5.152 28.240 44.937 0.00 0.00 WT1 +ATOM 26608 H2 TIP3W9230 4.177 27.355 44.191 0.00 0.00 WT1 +ATOM 26609 OH2 TIP3W9231 53.987 38.974 66.384 0.00 0.00 WT1 +ATOM 26610 H1 TIP3W9231 53.273 38.343 66.296 0.00 0.00 WT1 +ATOM 26611 H2 TIP3W9231 54.004 39.187 67.317 0.00 0.00 WT1 +ATOM 26612 OH2 TIP3W9232 41.701 43.338 59.360 0.00 0.00 WT1 +ATOM 26613 H1 TIP3W9232 42.297 43.372 58.612 0.00 0.00 WT1 +ATOM 26614 H2 TIP3W9232 40.936 42.861 59.037 0.00 0.00 WT1 +ATOM 26615 OH2 TIP3W9233 20.928 45.456 8.865 0.00 0.00 WT1 +ATOM 26616 H1 TIP3W9233 20.872 45.907 8.023 0.00 0.00 WT1 +ATOM 26617 H2 TIP3W9233 20.076 45.606 9.275 0.00 0.00 WT1 +ATOM 26618 OH2 TIP3W9234 45.189 17.125 39.549 0.00 0.00 WT1 +ATOM 26619 H1 TIP3W9234 44.556 16.407 39.554 0.00 0.00 WT1 +ATOM 26620 H2 TIP3W9234 45.804 16.907 40.249 0.00 0.00 WT1 +ATOM 26621 OH2 TIP3W9235 28.330 67.811 12.387 0.00 0.00 WT1 +ATOM 26622 H1 TIP3W9235 27.767 68.008 11.638 0.00 0.00 WT1 +ATOM 26623 H2 TIP3W9235 28.962 68.529 12.408 0.00 0.00 WT1 +ATOM 26624 OH2 TIP3W9236 38.461 8.908 2.546 0.00 0.00 WT1 +ATOM 26625 H1 TIP3W9236 37.880 9.646 2.360 0.00 0.00 WT1 +ATOM 26626 H2 TIP3W9236 38.758 9.056 3.444 0.00 0.00 WT1 +ATOM 26627 OH2 TIP3W9237 54.208 65.164 9.551 0.00 0.00 WT1 +ATOM 26628 H1 TIP3W9237 55.120 65.449 9.603 0.00 0.00 WT1 +ATOM 26629 H2 TIP3W9237 53.864 65.298 10.435 0.00 0.00 WT1 +ATOM 26630 OH2 TIP3W9238 69.372 36.929 48.507 0.00 0.00 WT1 +ATOM 26631 H1 TIP3W9238 69.309 37.642 49.142 0.00 0.00 WT1 +ATOM 26632 H2 TIP3W9238 69.733 36.195 49.005 0.00 0.00 WT1 +ATOM 26633 OH2 TIP3W9239 38.083 58.392 47.179 0.00 0.00 WT1 +ATOM 26634 H1 TIP3W9239 37.666 58.190 48.017 0.00 0.00 WT1 +ATOM 26635 H2 TIP3W9239 39.017 58.444 47.381 0.00 0.00 WT1 +ATOM 26636 OH2 TIP3W9240 21.573 50.529 49.095 0.00 0.00 WT1 +ATOM 26637 H1 TIP3W9240 21.531 50.213 49.997 0.00 0.00 WT1 +ATOM 26638 H2 TIP3W9240 22.494 50.752 48.962 0.00 0.00 WT1 +ATOM 26639 OH2 TIP3W9241 40.297 51.334 21.993 0.00 0.00 WT1 +ATOM 26640 H1 TIP3W9241 39.762 51.626 21.255 0.00 0.00 WT1 +ATOM 26641 H2 TIP3W9241 39.773 50.654 22.416 0.00 0.00 WT1 +ATOM 26642 OH2 TIP3W9243 9.799 44.926 47.469 0.00 0.00 WT1 +ATOM 26643 H1 TIP3W9243 9.793 45.605 48.145 0.00 0.00 WT1 +ATOM 26644 H2 TIP3W9243 9.977 44.115 47.946 0.00 0.00 WT1 +ATOM 26645 OH2 TIP3W9244 55.694 40.485 4.569 0.00 0.00 WT1 +ATOM 26646 H1 TIP3W9244 56.427 39.871 4.511 0.00 0.00 WT1 +ATOM 26647 H2 TIP3W9244 56.097 41.349 4.486 0.00 0.00 WT1 +ATOM 26648 OH2 TIP3W9245 3.656 68.244 36.836 0.00 0.00 WT1 +ATOM 26649 H1 TIP3W9245 3.302 67.524 37.357 0.00 0.00 WT1 +ATOM 26650 H2 TIP3W9245 3.117 68.256 36.045 0.00 0.00 WT1 +ATOM 26651 OH2 TIP3W9246 43.253 26.792 0.500 0.00 0.00 WT1 +ATOM 26652 H1 TIP3W9246 42.537 27.381 0.738 0.00 0.00 WT1 +ATOM 26653 H2 TIP3W9246 43.810 27.314 -0.078 0.00 0.00 WT1 +ATOM 26654 OH2 TIP3W9247 1.583 66.059 50.563 0.00 0.00 WT1 +ATOM 26655 H1 TIP3W9247 1.819 65.344 51.154 0.00 0.00 WT1 +ATOM 26656 H2 TIP3W9247 2.418 66.361 50.206 0.00 0.00 WT1 +ATOM 26657 OH2 TIP3W9248 23.707 6.388 10.816 0.00 0.00 WT1 +ATOM 26658 H1 TIP3W9248 23.981 5.603 10.341 0.00 0.00 WT1 +ATOM 26659 H2 TIP3W9248 23.336 6.056 11.634 0.00 0.00 WT1 +ATOM 26660 OH2 TIP3W9249 2.880 33.375 29.927 0.00 0.00 WT1 +ATOM 26661 H1 TIP3W9249 2.609 33.477 30.839 0.00 0.00 WT1 +ATOM 26662 H2 TIP3W9249 3.788 33.677 29.911 0.00 0.00 WT1 +ATOM 26663 OH2 TIP3W9250 62.866 56.387 13.326 0.00 0.00 WT1 +ATOM 26664 H1 TIP3W9250 62.060 56.902 13.288 0.00 0.00 WT1 +ATOM 26665 H2 TIP3W9250 63.553 56.996 13.055 0.00 0.00 WT1 +ATOM 26666 OH2 TIP3W9251 5.602 29.486 63.611 0.00 0.00 WT1 +ATOM 26667 H1 TIP3W9251 5.808 29.830 62.742 0.00 0.00 WT1 +ATOM 26668 H2 TIP3W9251 4.652 29.574 63.685 0.00 0.00 WT1 +ATOM 26669 OH2 TIP3W9252 39.393 44.810 51.582 0.00 0.00 WT1 +ATOM 26670 H1 TIP3W9252 38.674 44.920 52.204 0.00 0.00 WT1 +ATOM 26671 H2 TIP3W9252 39.500 45.674 51.183 0.00 0.00 WT1 +ATOM 26672 OH2 TIP3W9253 25.294 14.623 12.979 0.00 0.00 WT1 +ATOM 26673 H1 TIP3W9253 24.730 15.327 12.661 0.00 0.00 WT1 +ATOM 26674 H2 TIP3W9253 25.869 14.424 12.240 0.00 0.00 WT1 +ATOM 26675 OH2 TIP3W9254 26.087 50.154 12.123 0.00 0.00 WT1 +ATOM 26676 H1 TIP3W9254 25.246 50.224 11.670 0.00 0.00 WT1 +ATOM 26677 H2 TIP3W9254 26.728 50.041 11.421 0.00 0.00 WT1 +ATOM 26678 OH2 TIP3W9255 69.756 44.382 32.419 0.00 0.00 WT1 +ATOM 26679 H1 TIP3W9255 70.684 44.148 32.409 0.00 0.00 WT1 +ATOM 26680 H2 TIP3W9255 69.443 44.163 31.541 0.00 0.00 WT1 +ATOM 26681 OH2 TIP3W9256 68.071 37.159 6.712 0.00 0.00 WT1 +ATOM 26682 H1 TIP3W9256 68.885 36.658 6.657 0.00 0.00 WT1 +ATOM 26683 H2 TIP3W9256 68.349 38.040 6.965 0.00 0.00 WT1 +ATOM 26684 OH2 TIP3W9257 33.038 8.285 63.560 0.00 0.00 WT1 +ATOM 26685 H1 TIP3W9257 33.234 8.446 64.483 0.00 0.00 WT1 +ATOM 26686 H2 TIP3W9257 32.144 8.606 63.444 0.00 0.00 WT1 +ATOM 26687 OH2 TIP3W9258 6.914 70.730 46.170 0.00 0.00 WT1 +ATOM 26688 H1 TIP3W9258 7.365 69.887 46.213 0.00 0.00 WT1 +ATOM 26689 H2 TIP3W9258 6.171 70.576 45.587 0.00 0.00 WT1 +ATOM 26690 OH2 TIP3W9259 64.806 38.608 25.756 0.00 0.00 WT1 +ATOM 26691 H1 TIP3W9259 65.270 38.211 25.019 0.00 0.00 WT1 +ATOM 26692 H2 TIP3W9259 63.988 38.114 25.818 0.00 0.00 WT1 +ATOM 26693 OH2 TIP3W9260 39.077 2.079 61.362 0.00 0.00 WT1 +ATOM 26694 H1 TIP3W9260 39.119 1.714 62.246 0.00 0.00 WT1 +ATOM 26695 H2 TIP3W9260 39.812 2.692 61.320 0.00 0.00 WT1 +ATOM 26696 OH2 TIP3W9261 3.750 33.475 21.484 0.00 0.00 WT1 +ATOM 26697 H1 TIP3W9261 3.295 33.616 22.314 0.00 0.00 WT1 +ATOM 26698 H2 TIP3W9261 4.344 34.222 21.406 0.00 0.00 WT1 +ATOM 26699 OH2 TIP3W 2 2.224 0.147 69.823 0.00 0.00 WT2 +ATOM 26700 H1 TIP3W 2 3.117 0.350 70.101 0.00 0.00 WT2 +ATOM 26701 H2 TIP3W 2 1.728 0.945 70.005 0.00 0.00 WT2 +ATOM 26702 OH2 TIP3W 3 45.454 34.391 65.469 0.00 0.00 WT2 +ATOM 26703 H1 TIP3W 3 45.061 33.673 64.972 0.00 0.00 WT2 +ATOM 26704 H2 TIP3W 3 45.324 35.163 64.919 0.00 0.00 WT2 +ATOM 26705 OH2 TIP3W 11 50.782 54.233 54.989 0.00 0.00 WT2 +ATOM 26706 H1 TIP3W 11 51.625 54.685 54.948 0.00 0.00 WT2 +ATOM 26707 H2 TIP3W 11 50.148 54.924 55.179 0.00 0.00 WT2 +ATOM 26708 OH2 TIP3W 23 36.965 29.182 49.087 0.00 0.00 WT2 +ATOM 26709 H1 TIP3W 23 36.616 29.926 48.596 0.00 0.00 WT2 +ATOM 26710 H2 TIP3W 23 37.678 28.848 48.541 0.00 0.00 WT2 +ATOM 26711 OH2 TIP3W 36 36.480 2.210 9.515 0.00 0.00 WT2 +ATOM 26712 H1 TIP3W 36 36.397 3.164 9.532 0.00 0.00 WT2 +ATOM 26713 H2 TIP3W 36 35.806 1.901 10.121 0.00 0.00 WT2 +ATOM 26714 OH2 TIP3W 40 40.410 12.228 49.132 0.00 0.00 WT2 +ATOM 26715 H1 TIP3W 40 40.762 11.387 48.839 0.00 0.00 WT2 +ATOM 26716 H2 TIP3W 40 39.667 12.392 48.550 0.00 0.00 WT2 +ATOM 26717 OH2 TIP3W 44 3.727 46.726 58.959 0.00 0.00 WT2 +ATOM 26718 H1 TIP3W 44 2.836 47.067 59.038 0.00 0.00 WT2 +ATOM 26719 H2 TIP3W 44 4.204 47.130 59.685 0.00 0.00 WT2 +ATOM 26720 OH2 TIP3W 47 22.756 24.206 46.403 0.00 0.00 WT2 +ATOM 26721 H1 TIP3W 47 21.928 24.552 46.069 0.00 0.00 WT2 +ATOM 26722 H2 TIP3W 47 22.646 23.256 46.383 0.00 0.00 WT2 +ATOM 26723 OH2 TIP3W 83 57.369 48.774 63.732 0.00 0.00 WT2 +ATOM 26724 H1 TIP3W 83 56.904 48.130 63.198 0.00 0.00 WT2 +ATOM 26725 H2 TIP3W 83 58.226 48.859 63.314 0.00 0.00 WT2 +ATOM 26726 OH2 TIP3W 85 32.447 56.492 22.819 0.00 0.00 WT2 +ATOM 26727 H1 TIP3W 85 32.422 56.151 23.713 0.00 0.00 WT2 +ATOM 26728 H2 TIP3W 85 32.580 57.434 22.925 0.00 0.00 WT2 +ATOM 26729 OH2 TIP3W 87 5.125 7.114 19.071 0.00 0.00 WT2 +ATOM 26730 H1 TIP3W 87 5.525 7.913 19.417 0.00 0.00 WT2 +ATOM 26731 H2 TIP3W 87 4.294 7.040 19.539 0.00 0.00 WT2 +ATOM 26732 OH2 TIP3W 111 43.532 23.432 58.471 0.00 0.00 WT2 +ATOM 26733 H1 TIP3W 111 43.157 23.768 57.658 0.00 0.00 WT2 +ATOM 26734 H2 TIP3W 111 43.693 24.213 59.002 0.00 0.00 WT2 +ATOM 26735 OH2 TIP3W 125 7.882 51.174 39.916 0.00 0.00 WT2 +ATOM 26736 H1 TIP3W 125 8.258 51.915 40.390 0.00 0.00 WT2 +ATOM 26737 H2 TIP3W 125 8.584 50.524 39.891 0.00 0.00 WT2 +ATOM 26738 OH2 TIP3W 130 17.914 31.085 52.817 0.00 0.00 WT2 +ATOM 26739 H1 TIP3W 130 17.607 30.830 53.688 0.00 0.00 WT2 +ATOM 26740 H2 TIP3W 130 17.136 31.434 52.382 0.00 0.00 WT2 +ATOM 26741 OH2 TIP3W 145 10.581 31.129 26.595 0.00 0.00 WT2 +ATOM 26742 H1 TIP3W 145 11.300 31.661 26.254 0.00 0.00 WT2 +ATOM 26743 H2 TIP3W 145 9.883 31.758 26.778 0.00 0.00 WT2 +ATOM 26744 OH2 TIP3W 149 45.207 43.187 63.345 0.00 0.00 WT2 +ATOM 26745 H1 TIP3W 149 44.496 42.797 62.837 0.00 0.00 WT2 +ATOM 26746 H2 TIP3W 149 45.996 43.002 62.835 0.00 0.00 WT2 +ATOM 26747 OH2 TIP3W 152 35.019 10.782 11.512 0.00 0.00 WT2 +ATOM 26748 H1 TIP3W 152 34.155 10.659 11.119 0.00 0.00 WT2 +ATOM 26749 H2 TIP3W 152 35.630 10.694 10.780 0.00 0.00 WT2 +ATOM 26750 OH2 TIP3W 154 6.267 36.634 1.864 0.00 0.00 WT2 +ATOM 26751 H1 TIP3W 154 5.346 36.863 1.985 0.00 0.00 WT2 +ATOM 26752 H2 TIP3W 154 6.582 36.431 2.745 0.00 0.00 WT2 +ATOM 26753 OH2 TIP3W 167 22.236 54.194 34.840 0.00 0.00 WT2 +ATOM 26754 H1 TIP3W 167 22.269 55.130 34.642 0.00 0.00 WT2 +ATOM 26755 H2 TIP3W 167 21.496 53.866 34.329 0.00 0.00 WT2 +ATOM 26756 OH2 TIP3W 174 58.200 14.343 68.966 0.00 0.00 WT2 +ATOM 26757 H1 TIP3W 174 59.012 13.962 68.632 0.00 0.00 WT2 +ATOM 26758 H2 TIP3W 174 57.771 14.709 68.192 0.00 0.00 WT2 +ATOM 26759 OH2 TIP3W 189 29.810 51.808 49.867 0.00 0.00 WT2 +ATOM 26760 H1 TIP3W 189 29.894 52.287 49.042 0.00 0.00 WT2 +ATOM 26761 H2 TIP3W 189 29.565 52.476 50.507 0.00 0.00 WT2 +ATOM 26762 OH2 TIP3W 190 50.448 39.805 25.908 0.00 0.00 WT2 +ATOM 26763 H1 TIP3W 190 50.213 40.482 25.273 0.00 0.00 WT2 +ATOM 26764 H2 TIP3W 190 49.609 39.475 26.229 0.00 0.00 WT2 +ATOM 26765 OH2 TIP3W 191 9.807 33.409 29.814 0.00 0.00 WT2 +ATOM 26766 H1 TIP3W 191 9.189 32.913 30.351 0.00 0.00 WT2 +ATOM 26767 H2 TIP3W 191 10.553 33.570 30.392 0.00 0.00 WT2 +ATOM 26768 OH2 TIP3W 237 57.181 6.761 7.516 0.00 0.00 WT2 +ATOM 26769 H1 TIP3W 237 57.184 7.608 7.962 0.00 0.00 WT2 +ATOM 26770 H2 TIP3W 237 57.842 6.245 7.977 0.00 0.00 WT2 +ATOM 26771 OH2 TIP3W 252 3.388 61.571 40.815 0.00 0.00 WT2 +ATOM 26772 H1 TIP3W 252 2.646 61.860 40.284 0.00 0.00 WT2 +ATOM 26773 H2 TIP3W 252 3.857 60.952 40.256 0.00 0.00 WT2 +ATOM 26774 OH2 TIP3W 255 22.964 42.230 68.810 0.00 0.00 WT2 +ATOM 26775 H1 TIP3W 255 23.321 41.861 69.618 0.00 0.00 WT2 +ATOM 26776 H2 TIP3W 255 22.118 41.796 68.702 0.00 0.00 WT2 +ATOM 26777 OH2 TIP3W 273 55.068 70.289 52.757 0.00 0.00 WT2 +ATOM 26778 H1 TIP3W 273 55.186 69.359 52.567 0.00 0.00 WT2 +ATOM 26779 H2 TIP3W 273 55.227 70.364 53.698 0.00 0.00 WT2 +ATOM 26780 OH2 TIP3W 278 63.091 48.052 62.768 0.00 0.00 WT2 +ATOM 26781 H1 TIP3W 278 63.252 48.234 61.842 0.00 0.00 WT2 +ATOM 26782 H2 TIP3W 278 63.876 48.370 63.214 0.00 0.00 WT2 +ATOM 26783 OH2 TIP3W 315 31.924 20.133 55.734 0.00 0.00 WT2 +ATOM 26784 H1 TIP3W 315 32.437 20.871 55.405 0.00 0.00 WT2 +ATOM 26785 H2 TIP3W 315 31.968 19.480 55.035 0.00 0.00 WT2 +ATOM 26786 OH2 TIP3W 316 18.962 32.498 14.275 0.00 0.00 WT2 +ATOM 26787 H1 TIP3W 316 19.334 32.758 15.118 0.00 0.00 WT2 +ATOM 26788 H2 TIP3W 316 19.250 31.593 14.155 0.00 0.00 WT2 +ATOM 26789 OH2 TIP3W 319 65.274 8.956 62.066 0.00 0.00 WT2 +ATOM 26790 H1 TIP3W 319 65.371 9.648 62.720 0.00 0.00 WT2 +ATOM 26791 H2 TIP3W 319 65.351 9.407 61.226 0.00 0.00 WT2 +ATOM 26792 OH2 TIP3W 335 69.437 34.207 27.331 0.00 0.00 WT2 +ATOM 26793 H1 TIP3W 335 69.037 33.595 26.714 0.00 0.00 WT2 +ATOM 26794 H2 TIP3W 335 68.917 34.117 28.130 0.00 0.00 WT2 +ATOM 26795 OH2 TIP3W 344 12.846 35.750 3.742 0.00 0.00 WT2 +ATOM 26796 H1 TIP3W 344 13.480 36.023 3.080 0.00 0.00 WT2 +ATOM 26797 H2 TIP3W 344 12.918 34.796 3.765 0.00 0.00 WT2 +ATOM 26798 OH2 TIP3W 364 68.044 17.003 70.201 0.00 0.00 WT2 +ATOM 26799 H1 TIP3W 364 68.834 16.744 70.675 0.00 0.00 WT2 +ATOM 26800 H2 TIP3W 364 68.229 17.891 69.894 0.00 0.00 WT2 +ATOM 26801 OH2 TIP3W 375 4.418 20.555 62.584 0.00 0.00 WT2 +ATOM 26802 H1 TIP3W 375 4.073 19.815 63.084 0.00 0.00 WT2 +ATOM 26803 H2 TIP3W 375 4.980 20.155 61.921 0.00 0.00 WT2 +ATOM 26804 OH2 TIP3W 378 17.783 50.966 57.227 0.00 0.00 WT2 +ATOM 26805 H1 TIP3W 378 18.426 51.124 56.536 0.00 0.00 WT2 +ATOM 26806 H2 TIP3W 378 16.967 50.787 56.758 0.00 0.00 WT2 +ATOM 26807 OH2 TIP3W 398 26.452 39.821 51.845 0.00 0.00 WT2 +ATOM 26808 H1 TIP3W 398 26.553 39.851 50.894 0.00 0.00 WT2 +ATOM 26809 H2 TIP3W 398 26.360 38.890 52.048 0.00 0.00 WT2 +ATOM 26810 OH2 TIP3W 403 67.010 63.010 3.389 0.00 0.00 WT2 +ATOM 26811 H1 TIP3W 403 67.503 63.058 4.208 0.00 0.00 WT2 +ATOM 26812 H2 TIP3W 403 67.543 62.454 2.820 0.00 0.00 WT2 +ATOM 26813 OH2 TIP3W 404 61.340 15.579 33.205 0.00 0.00 WT2 +ATOM 26814 H1 TIP3W 404 62.193 15.401 32.808 0.00 0.00 WT2 +ATOM 26815 H2 TIP3W 404 61.352 15.090 34.029 0.00 0.00 WT2 +ATOM 26816 OH2 TIP3W 416 36.591 24.417 33.636 0.00 0.00 WT2 +ATOM 26817 H1 TIP3W 416 36.843 25.335 33.538 0.00 0.00 WT2 +ATOM 26818 H2 TIP3W 416 35.964 24.416 34.359 0.00 0.00 WT2 +ATOM 26819 OH2 TIP3W 420 42.835 60.970 51.537 0.00 0.00 WT2 +ATOM 26820 H1 TIP3W 420 42.379 60.712 52.338 0.00 0.00 WT2 +ATOM 26821 H2 TIP3W 420 42.823 61.927 51.551 0.00 0.00 WT2 +ATOM 26822 OH2 TIP3W 424 54.182 12.202 32.057 0.00 0.00 WT2 +ATOM 26823 H1 TIP3W 424 55.003 12.503 31.668 0.00 0.00 WT2 +ATOM 26824 H2 TIP3W 424 53.599 12.063 31.310 0.00 0.00 WT2 +ATOM 26825 OH2 TIP3W 425 37.057 63.177 17.674 0.00 0.00 WT2 +ATOM 26826 H1 TIP3W 425 36.349 62.598 17.957 0.00 0.00 WT2 +ATOM 26827 H2 TIP3W 425 37.368 62.792 16.855 0.00 0.00 WT2 +ATOM 26828 OH2 TIP3W 439 69.805 68.340 2.958 0.00 0.00 WT2 +ATOM 26829 H1 TIP3W 439 70.596 68.266 3.491 0.00 0.00 WT2 +ATOM 26830 H2 TIP3W 439 69.569 67.436 2.751 0.00 0.00 WT2 +ATOM 26831 OH2 TIP3W 445 56.181 11.227 1.670 0.00 0.00 WT2 +ATOM 26832 H1 TIP3W 445 55.898 11.353 0.764 0.00 0.00 WT2 +ATOM 26833 H2 TIP3W 445 56.507 12.085 1.941 0.00 0.00 WT2 +ATOM 26834 OH2 TIP3W 447 44.193 62.568 2.617 0.00 0.00 WT2 +ATOM 26835 H1 TIP3W 447 44.921 63.041 2.214 0.00 0.00 WT2 +ATOM 26836 H2 TIP3W 447 44.588 62.096 3.349 0.00 0.00 WT2 +ATOM 26837 OH2 TIP3W 460 23.178 58.776 2.560 0.00 0.00 WT2 +ATOM 26838 H1 TIP3W 460 22.663 57.977 2.452 0.00 0.00 WT2 +ATOM 26839 H2 TIP3W 460 23.468 58.754 3.472 0.00 0.00 WT2 +ATOM 26840 OH2 TIP3W 465 30.600 51.615 61.568 0.00 0.00 WT2 +ATOM 26841 H1 TIP3W 465 30.767 50.672 61.567 0.00 0.00 WT2 +ATOM 26842 H2 TIP3W 465 30.373 51.818 62.475 0.00 0.00 WT2 +ATOM 26843 OH2 TIP3W 468 19.143 39.827 32.907 0.00 0.00 WT2 +ATOM 26844 H1 TIP3W 468 18.735 40.690 32.960 0.00 0.00 WT2 +ATOM 26845 H2 TIP3W 468 18.597 39.268 33.459 0.00 0.00 WT2 +ATOM 26846 OH2 TIP3W 478 27.807 18.964 68.267 0.00 0.00 WT2 +ATOM 26847 H1 TIP3W 478 26.905 18.674 68.132 0.00 0.00 WT2 +ATOM 26848 H2 TIP3W 478 27.915 19.702 67.667 0.00 0.00 WT2 +ATOM 26849 OH2 TIP3W 484 22.808 58.454 24.497 0.00 0.00 WT2 +ATOM 26850 H1 TIP3W 484 21.958 58.369 24.930 0.00 0.00 WT2 +ATOM 26851 H2 TIP3W 484 22.854 57.701 23.909 0.00 0.00 WT2 +ATOM 26852 OH2 TIP3W 507 20.537 2.105 16.618 0.00 0.00 WT2 +ATOM 26853 H1 TIP3W 507 19.653 2.254 16.283 0.00 0.00 WT2 +ATOM 26854 H2 TIP3W 507 20.518 1.209 16.954 0.00 0.00 WT2 +ATOM 26855 OH2 TIP3W 529 1.245 56.666 7.588 0.00 0.00 WT2 +ATOM 26856 H1 TIP3W 529 2.189 56.825 7.579 0.00 0.00 WT2 +ATOM 26857 H2 TIP3W 529 1.025 56.575 8.515 0.00 0.00 WT2 +ATOM 26858 OH2 TIP3W 543 59.165 30.807 21.998 0.00 0.00 WT2 +ATOM 26859 H1 TIP3W 543 58.445 30.950 22.612 0.00 0.00 WT2 +ATOM 26860 H2 TIP3W 543 59.240 29.855 21.933 0.00 0.00 WT2 +ATOM 26861 OH2 TIP3W 562 11.849 8.917 44.732 0.00 0.00 WT2 +ATOM 26862 H1 TIP3W 562 11.299 8.750 43.967 0.00 0.00 WT2 +ATOM 26863 H2 TIP3W 562 11.251 8.849 45.476 0.00 0.00 WT2 +ATOM 26864 OH2 TIP3W 568 63.081 48.652 21.168 0.00 0.00 WT2 +ATOM 26865 H1 TIP3W 568 63.218 48.159 20.359 0.00 0.00 WT2 +ATOM 26866 H2 TIP3W 568 62.433 48.142 21.654 0.00 0.00 WT2 +ATOM 26867 OH2 TIP3W 575 10.492 30.700 46.534 0.00 0.00 WT2 +ATOM 26868 H1 TIP3W 575 11.137 31.331 46.215 0.00 0.00 WT2 +ATOM 26869 H2 TIP3W 575 10.194 30.243 45.748 0.00 0.00 WT2 +ATOM 26870 OH2 TIP3W 584 43.026 57.392 29.761 0.00 0.00 WT2 +ATOM 26871 H1 TIP3W 584 43.002 56.607 30.307 0.00 0.00 WT2 +ATOM 26872 H2 TIP3W 584 42.324 57.262 29.123 0.00 0.00 WT2 +ATOM 26873 OH2 TIP3W 588 13.123 50.118 11.666 0.00 0.00 WT2 +ATOM 26874 H1 TIP3W 588 12.841 50.234 12.574 0.00 0.00 WT2 +ATOM 26875 H2 TIP3W 588 12.356 49.759 11.220 0.00 0.00 WT2 +ATOM 26876 OH2 TIP3W 612 38.602 68.040 18.425 0.00 0.00 WT2 +ATOM 26877 H1 TIP3W 612 37.866 67.432 18.493 0.00 0.00 WT2 +ATOM 26878 H2 TIP3W 612 39.253 67.700 19.039 0.00 0.00 WT2 +ATOM 26879 OH2 TIP3W 613 50.241 7.840 30.332 0.00 0.00 WT2 +ATOM 26880 H1 TIP3W 613 51.057 7.347 30.252 0.00 0.00 WT2 +ATOM 26881 H2 TIP3W 613 49.880 7.852 29.446 0.00 0.00 WT2 +ATOM 26882 OH2 TIP3W 634 41.859 15.365 61.768 0.00 0.00 WT2 +ATOM 26883 H1 TIP3W 634 42.475 15.954 62.204 0.00 0.00 WT2 +ATOM 26884 H2 TIP3W 634 42.412 14.690 61.373 0.00 0.00 WT2 +ATOM 26885 OH2 TIP3W 654 61.171 21.672 70.392 0.00 0.00 WT2 +ATOM 26886 H1 TIP3W 654 61.665 21.013 69.902 0.00 0.00 WT2 +ATOM 26887 H2 TIP3W 654 61.663 22.483 70.266 0.00 0.00 WT2 +ATOM 26888 OH2 TIP3W 672 1.839 23.084 3.131 0.00 0.00 WT2 +ATOM 26889 H1 TIP3W 672 2.514 23.755 3.032 0.00 0.00 WT2 +ATOM 26890 H2 TIP3W 672 1.137 23.519 3.616 0.00 0.00 WT2 +ATOM 26891 OH2 TIP3W 674 20.697 28.477 19.884 0.00 0.00 WT2 +ATOM 26892 H1 TIP3W 674 21.499 27.965 19.988 0.00 0.00 WT2 +ATOM 26893 H2 TIP3W 674 20.008 27.921 20.248 0.00 0.00 WT2 +ATOM 26894 OH2 TIP3W 675 53.752 58.973 44.250 0.00 0.00 WT2 +ATOM 26895 H1 TIP3W 675 53.404 58.260 44.786 0.00 0.00 WT2 +ATOM 26896 H2 TIP3W 675 54.345 58.543 43.634 0.00 0.00 WT2 +ATOM 26897 OH2 TIP3W 692 40.183 49.368 12.600 0.00 0.00 WT2 +ATOM 26898 H1 TIP3W 692 39.314 49.695 12.366 0.00 0.00 WT2 +ATOM 26899 H2 TIP3W 692 40.480 49.954 13.296 0.00 0.00 WT2 +ATOM 26900 OH2 TIP3W 696 5.567 59.143 19.602 0.00 0.00 WT2 +ATOM 26901 H1 TIP3W 696 6.196 58.629 20.108 0.00 0.00 WT2 +ATOM 26902 H2 TIP3W 696 5.176 58.514 18.996 0.00 0.00 WT2 +ATOM 26903 OH2 TIP3W 716 45.790 1.475 15.956 0.00 0.00 WT2 +ATOM 26904 H1 TIP3W 716 45.649 1.459 15.010 0.00 0.00 WT2 +ATOM 26905 H2 TIP3W 716 46.046 0.579 16.176 0.00 0.00 WT2 +ATOM 26906 OH2 TIP3W 720 56.825 26.146 57.833 0.00 0.00 WT2 +ATOM 26907 H1 TIP3W 720 56.604 26.972 57.402 0.00 0.00 WT2 +ATOM 26908 H2 TIP3W 720 57.779 26.164 57.910 0.00 0.00 WT2 +ATOM 26909 OH2 TIP3W 735 37.646 64.306 66.555 0.00 0.00 WT2 +ATOM 26910 H1 TIP3W 735 38.010 65.103 66.941 0.00 0.00 WT2 +ATOM 26911 H2 TIP3W 735 36.801 64.578 66.195 0.00 0.00 WT2 +ATOM 26912 OH2 TIP3W 736 5.410 58.308 66.455 0.00 0.00 WT2 +ATOM 26913 H1 TIP3W 736 6.061 59.001 66.566 0.00 0.00 WT2 +ATOM 26914 H2 TIP3W 736 5.147 58.371 65.537 0.00 0.00 WT2 +ATOM 26915 OH2 TIP3W 738 48.893 64.266 63.988 0.00 0.00 WT2 +ATOM 26916 H1 TIP3W 738 48.281 64.016 63.295 0.00 0.00 WT2 +ATOM 26917 H2 TIP3W 738 49.692 63.779 63.788 0.00 0.00 WT2 +ATOM 26918 OH2 TIP3W 746 4.351 65.222 66.413 0.00 0.00 WT2 +ATOM 26919 H1 TIP3W 746 4.887 64.885 65.695 0.00 0.00 WT2 +ATOM 26920 H2 TIP3W 746 3.560 65.552 65.988 0.00 0.00 WT2 +ATOM 26921 OH2 TIP3W 760 43.139 60.523 23.614 0.00 0.00 WT2 +ATOM 26922 H1 TIP3W 760 43.651 59.738 23.808 0.00 0.00 WT2 +ATOM 26923 H2 TIP3W 760 43.258 60.661 22.674 0.00 0.00 WT2 +ATOM 26924 OH2 TIP3W 776 58.326 35.768 64.456 0.00 0.00 WT2 +ATOM 26925 H1 TIP3W 776 58.392 35.073 65.111 0.00 0.00 WT2 +ATOM 26926 H2 TIP3W 776 57.786 36.440 64.873 0.00 0.00 WT2 +ATOM 26927 OH2 TIP3W 781 29.898 62.038 22.016 0.00 0.00 WT2 +ATOM 26928 H1 TIP3W 781 30.002 61.379 21.331 0.00 0.00 WT2 +ATOM 26929 H2 TIP3W 781 30.767 62.429 22.107 0.00 0.00 WT2 +ATOM 26930 OH2 TIP3W 784 49.605 58.922 55.116 0.00 0.00 WT2 +ATOM 26931 H1 TIP3W 784 48.774 59.136 55.541 0.00 0.00 WT2 +ATOM 26932 H2 TIP3W 784 50.049 58.343 55.737 0.00 0.00 WT2 +ATOM 26933 OH2 TIP3W 801 47.683 62.142 43.697 0.00 0.00 WT2 +ATOM 26934 H1 TIP3W 801 46.767 61.913 43.852 0.00 0.00 WT2 +ATOM 26935 H2 TIP3W 801 47.654 62.779 42.983 0.00 0.00 WT2 +ATOM 26936 OH2 TIP3W 802 49.099 54.425 47.297 0.00 0.00 WT2 +ATOM 26937 H1 TIP3W 802 49.018 54.340 48.247 0.00 0.00 WT2 +ATOM 26938 H2 TIP3W 802 48.331 54.932 47.035 0.00 0.00 WT2 +ATOM 26939 OH2 TIP3W 817 50.701 59.566 49.653 0.00 0.00 WT2 +ATOM 26940 H1 TIP3W 817 50.622 59.929 50.535 0.00 0.00 WT2 +ATOM 26941 H2 TIP3W 817 50.667 58.618 49.780 0.00 0.00 WT2 +ATOM 26942 OH2 TIP3W 823 20.672 12.964 54.806 0.00 0.00 WT2 +ATOM 26943 H1 TIP3W 823 21.430 13.359 54.377 0.00 0.00 WT2 +ATOM 26944 H2 TIP3W 823 20.118 13.706 55.046 0.00 0.00 WT2 +ATOM 26945 OH2 TIP3W 846 12.156 30.790 7.104 0.00 0.00 WT2 +ATOM 26946 H1 TIP3W 846 11.534 30.298 6.567 0.00 0.00 WT2 +ATOM 26947 H2 TIP3W 846 11.699 30.929 7.933 0.00 0.00 WT2 +ATOM 26948 OH2 TIP3W 883 17.019 51.582 23.686 0.00 0.00 WT2 +ATOM 26949 H1 TIP3W 883 16.362 51.016 23.281 0.00 0.00 WT2 +ATOM 26950 H2 TIP3W 883 17.798 51.475 23.141 0.00 0.00 WT2 +ATOM 26951 OH2 TIP3W 887 25.229 31.451 30.504 0.00 0.00 WT2 +ATOM 26952 H1 TIP3W 887 24.893 32.132 29.921 0.00 0.00 WT2 +ATOM 26953 H2 TIP3W 887 24.447 30.991 30.811 0.00 0.00 WT2 +ATOM 26954 OH2 TIP3W 888 4.438 24.495 29.451 0.00 0.00 WT2 +ATOM 26955 H1 TIP3W 888 4.927 24.226 30.229 0.00 0.00 WT2 +ATOM 26956 H2 TIP3W 888 3.681 24.969 29.796 0.00 0.00 WT2 +ATOM 26957 OH2 TIP3W 905 26.542 39.140 45.800 0.00 0.00 WT2 +ATOM 26958 H1 TIP3W 905 26.428 38.475 45.121 0.00 0.00 WT2 +ATOM 26959 H2 TIP3W 905 25.767 39.697 45.722 0.00 0.00 WT2 +ATOM 26960 OH2 TIP3W 907 59.809 59.105 67.302 0.00 0.00 WT2 +ATOM 26961 H1 TIP3W 907 59.053 59.636 67.052 0.00 0.00 WT2 +ATOM 26962 H2 TIP3W 907 60.515 59.409 66.731 0.00 0.00 WT2 +ATOM 26963 OH2 TIP3W 924 57.472 43.303 13.825 0.00 0.00 WT2 +ATOM 26964 H1 TIP3W 924 56.625 43.555 14.194 0.00 0.00 WT2 +ATOM 26965 H2 TIP3W 924 58.040 44.054 13.993 0.00 0.00 WT2 +ATOM 26966 OH2 TIP3W 926 38.025 53.749 10.812 0.00 0.00 WT2 +ATOM 26967 H1 TIP3W 926 38.322 53.743 11.722 0.00 0.00 WT2 +ATOM 26968 H2 TIP3W 926 38.480 53.011 10.407 0.00 0.00 WT2 +ATOM 26969 OH2 TIP3W 942 66.684 47.417 15.734 0.00 0.00 WT2 +ATOM 26970 H1 TIP3W 942 66.475 48.229 16.196 0.00 0.00 WT2 +ATOM 26971 H2 TIP3W 942 67.639 47.358 15.774 0.00 0.00 WT2 +ATOM 26972 OH2 TIP3W 964 11.502 65.578 24.435 0.00 0.00 WT2 +ATOM 26973 H1 TIP3W 964 12.367 65.774 24.795 0.00 0.00 WT2 +ATOM 26974 H2 TIP3W 964 10.890 65.987 25.047 0.00 0.00 WT2 +ATOM 26975 OH2 TIP3W 985 18.709 18.808 42.757 0.00 0.00 WT2 +ATOM 26976 H1 TIP3W 985 17.781 19.018 42.867 0.00 0.00 WT2 +ATOM 26977 H2 TIP3W 985 18.779 17.890 43.018 0.00 0.00 WT2 +ATOM 26978 OH2 TIP3W 987 48.875 13.606 4.972 0.00 0.00 WT2 +ATOM 26979 H1 TIP3W 987 48.852 14.548 4.805 0.00 0.00 WT2 +ATOM 26980 H2 TIP3W 987 49.302 13.236 4.199 0.00 0.00 WT2 +ATOM 26981 OH2 TIP3W 988 3.162 0.043 50.839 0.00 0.00 WT2 +ATOM 26982 H1 TIP3W 988 3.849 0.147 51.497 0.00 0.00 WT2 +ATOM 26983 H2 TIP3W 988 2.887 0.937 50.635 0.00 0.00 WT2 +ATOM 26984 OH2 TIP3W 989 27.783 68.428 26.911 0.00 0.00 WT2 +ATOM 26985 H1 TIP3W 989 27.528 68.291 27.823 0.00 0.00 WT2 +ATOM 26986 H2 TIP3W 989 27.731 69.375 26.787 0.00 0.00 WT2 +ATOM 26987 OH2 TIP3W1007 38.034 2.855 51.212 0.00 0.00 WT2 +ATOM 26988 H1 TIP3W1007 37.432 2.192 50.875 0.00 0.00 WT2 +ATOM 26989 H2 TIP3W1007 37.912 2.830 52.161 0.00 0.00 WT2 +ATOM 26990 OH2 TIP3W1010 5.994 6.779 70.302 0.00 0.00 WT2 +ATOM 26991 H1 TIP3W1010 6.049 7.497 69.672 0.00 0.00 WT2 +ATOM 26992 H2 TIP3W1010 5.057 6.679 70.470 0.00 0.00 WT2 +ATOM 26993 OH2 TIP3W1011 34.310 67.271 14.203 0.00 0.00 WT2 +ATOM 26994 H1 TIP3W1011 33.958 67.798 13.486 0.00 0.00 WT2 +ATOM 26995 H2 TIP3W1011 33.961 66.393 14.050 0.00 0.00 WT2 +ATOM 26996 OH2 TIP3W1027 49.370 53.757 28.747 0.00 0.00 WT2 +ATOM 26997 H1 TIP3W1027 48.618 53.361 28.306 0.00 0.00 WT2 +ATOM 26998 H2 TIP3W1027 49.455 54.622 28.345 0.00 0.00 WT2 +ATOM 26999 OH2 TIP3W1032 4.947 42.561 51.459 0.00 0.00 WT2 +ATOM 27000 H1 TIP3W1032 4.552 42.278 52.283 0.00 0.00 WT2 +ATOM 27001 H2 TIP3W1032 5.658 43.146 51.722 0.00 0.00 WT2 +ATOM 27002 OH2 TIP3W1033 23.735 64.183 45.872 0.00 0.00 WT2 +ATOM 27003 H1 TIP3W1033 23.864 63.251 46.049 0.00 0.00 WT2 +ATOM 27004 H2 TIP3W1033 24.222 64.628 46.566 0.00 0.00 WT2 +ATOM 27005 OH2 TIP3W1051 5.104 28.036 56.593 0.00 0.00 WT2 +ATOM 27006 H1 TIP3W1051 5.722 28.177 55.875 0.00 0.00 WT2 +ATOM 27007 H2 TIP3W1051 4.934 28.913 56.938 0.00 0.00 WT2 +ATOM 27008 OH2 TIP3W1055 35.784 56.778 24.929 0.00 0.00 WT2 +ATOM 27009 H1 TIP3W1055 36.590 56.466 24.518 0.00 0.00 WT2 +ATOM 27010 H2 TIP3W1055 35.631 57.637 24.535 0.00 0.00 WT2 +ATOM 27011 OH2 TIP3W1075 9.649 35.949 45.286 0.00 0.00 WT2 +ATOM 27012 H1 TIP3W1075 8.781 36.118 44.920 0.00 0.00 WT2 +ATOM 27013 H2 TIP3W1075 10.233 36.527 44.796 0.00 0.00 WT2 +ATOM 27014 OH2 TIP3W1092 9.685 15.910 42.246 0.00 0.00 WT2 +ATOM 27015 H1 TIP3W1092 10.345 16.593 42.132 0.00 0.00 WT2 +ATOM 27016 H2 TIP3W1092 9.263 16.121 43.079 0.00 0.00 WT2 +ATOM 27017 OH2 TIP3W1096 15.530 19.087 32.323 0.00 0.00 WT2 +ATOM 27018 H1 TIP3W1096 16.203 19.738 32.123 0.00 0.00 WT2 +ATOM 27019 H2 TIP3W1096 14.829 19.266 31.697 0.00 0.00 WT2 +ATOM 27020 OH2 TIP3W1112 54.055 44.920 44.173 0.00 0.00 WT2 +ATOM 27021 H1 TIP3W1112 54.636 45.183 43.459 0.00 0.00 WT2 +ATOM 27022 H2 TIP3W1112 53.460 45.661 44.285 0.00 0.00 WT2 +ATOM 27023 OH2 TIP3W1115 55.433 62.718 56.447 0.00 0.00 WT2 +ATOM 27024 H1 TIP3W1115 55.213 62.940 55.542 0.00 0.00 WT2 +ATOM 27025 H2 TIP3W1115 54.974 63.372 56.973 0.00 0.00 WT2 +ATOM 27026 OH2 TIP3W1117 66.479 27.825 13.318 0.00 0.00 WT2 +ATOM 27027 H1 TIP3W1117 65.915 27.053 13.364 0.00 0.00 WT2 +ATOM 27028 H2 TIP3W1117 66.554 28.013 12.383 0.00 0.00 WT2 +ATOM 27029 OH2 TIP3W1134 11.769 62.690 42.710 0.00 0.00 WT2 +ATOM 27030 H1 TIP3W1134 11.036 62.807 43.314 0.00 0.00 WT2 +ATOM 27031 H2 TIP3W1134 11.940 61.748 42.720 0.00 0.00 WT2 +ATOM 27032 OH2 TIP3W1155 66.713 21.081 33.303 0.00 0.00 WT2 +ATOM 27033 H1 TIP3W1155 66.700 21.239 34.247 0.00 0.00 WT2 +ATOM 27034 H2 TIP3W1155 65.994 21.613 32.961 0.00 0.00 WT2 +ATOM 27035 OH2 TIP3W1178 42.456 13.095 64.130 0.00 0.00 WT2 +ATOM 27036 H1 TIP3W1178 42.170 12.284 63.708 0.00 0.00 WT2 +ATOM 27037 H2 TIP3W1178 41.962 13.784 63.685 0.00 0.00 WT2 +ATOM 27038 OH2 TIP3W1220 31.739 67.604 55.544 0.00 0.00 WT2 +ATOM 27039 H1 TIP3W1220 31.996 67.684 56.463 0.00 0.00 WT2 +ATOM 27040 H2 TIP3W1220 32.118 68.375 55.122 0.00 0.00 WT2 +ATOM 27041 OH2 TIP3W1223 24.369 29.933 43.996 0.00 0.00 WT2 +ATOM 27042 H1 TIP3W1223 24.324 29.253 43.324 0.00 0.00 WT2 +ATOM 27043 H2 TIP3W1223 25.228 29.812 44.402 0.00 0.00 WT2 +ATOM 27044 OH2 TIP3W1227 7.315 56.748 30.862 0.00 0.00 WT2 +ATOM 27045 H1 TIP3W1227 7.980 56.789 31.549 0.00 0.00 WT2 +ATOM 27046 H2 TIP3W1227 7.746 57.112 30.089 0.00 0.00 WT2 +ATOM 27047 OH2 TIP3W1241 49.848 58.432 36.004 0.00 0.00 WT2 +ATOM 27048 H1 TIP3W1241 49.310 59.133 35.636 0.00 0.00 WT2 +ATOM 27049 H2 TIP3W1241 49.467 58.265 36.866 0.00 0.00 WT2 +ATOM 27050 OH2 TIP3W1242 36.854 55.959 33.562 0.00 0.00 WT2 +ATOM 27051 H1 TIP3W1242 36.254 56.661 33.310 0.00 0.00 WT2 +ATOM 27052 H2 TIP3W1242 36.314 55.355 34.073 0.00 0.00 WT2 +ATOM 27053 OH2 TIP3W1243 17.027 51.306 61.402 0.00 0.00 WT2 +ATOM 27054 H1 TIP3W1243 16.594 51.740 62.137 0.00 0.00 WT2 +ATOM 27055 H2 TIP3W1243 17.043 51.965 60.708 0.00 0.00 WT2 +ATOM 27056 OH2 TIP3W1258 4.380 36.176 57.711 0.00 0.00 WT2 +ATOM 27057 H1 TIP3W1258 5.036 36.834 57.941 0.00 0.00 WT2 +ATOM 27058 H2 TIP3W1258 4.136 35.778 58.547 0.00 0.00 WT2 +ATOM 27059 OH2 TIP3W1267 33.337 57.877 47.883 0.00 0.00 WT2 +ATOM 27060 H1 TIP3W1267 33.275 58.019 48.827 0.00 0.00 WT2 +ATOM 27061 H2 TIP3W1267 33.380 58.757 47.510 0.00 0.00 WT2 +ATOM 27062 OH2 TIP3W1283 27.009 21.504 38.094 0.00 0.00 WT2 +ATOM 27063 H1 TIP3W1283 26.543 20.879 37.538 0.00 0.00 WT2 +ATOM 27064 H2 TIP3W1283 26.813 21.223 38.988 0.00 0.00 WT2 +ATOM 27065 OH2 TIP3W1284 7.518 57.115 4.809 0.00 0.00 WT2 +ATOM 27066 H1 TIP3W1284 6.879 57.178 5.519 0.00 0.00 WT2 +ATOM 27067 H2 TIP3W1284 8.036 57.916 4.881 0.00 0.00 WT2 +ATOM 27068 OH2 TIP3W1285 69.583 4.993 36.454 0.00 0.00 WT2 +ATOM 27069 H1 TIP3W1285 70.389 5.421 36.744 0.00 0.00 WT2 +ATOM 27070 H2 TIP3W1285 69.562 4.168 36.939 0.00 0.00 WT2 +ATOM 27071 OH2 TIP3W1301 70.552 29.985 1.796 0.00 0.00 WT2 +ATOM 27072 H1 TIP3W1301 71.465 29.700 1.764 0.00 0.00 WT2 +ATOM 27073 H2 TIP3W1301 70.412 30.239 2.708 0.00 0.00 WT2 +ATOM 27074 OH2 TIP3W1304 50.777 38.731 5.606 0.00 0.00 WT2 +ATOM 27075 H1 TIP3W1304 49.832 38.584 5.558 0.00 0.00 WT2 +ATOM 27076 H2 TIP3W1304 51.013 38.481 6.499 0.00 0.00 WT2 +ATOM 27077 OH2 TIP3W1305 24.925 60.761 32.299 0.00 0.00 WT2 +ATOM 27078 H1 TIP3W1305 24.249 60.349 32.836 0.00 0.00 WT2 +ATOM 27079 H2 TIP3W1305 24.516 61.561 31.969 0.00 0.00 WT2 +ATOM 27080 OH2 TIP3W1322 66.725 66.529 16.303 0.00 0.00 WT2 +ATOM 27081 H1 TIP3W1322 65.774 66.507 16.193 0.00 0.00 WT2 +ATOM 27082 H2 TIP3W1322 66.856 66.564 17.250 0.00 0.00 WT2 +ATOM 27083 OH2 TIP3W1326 36.796 64.168 52.459 0.00 0.00 WT2 +ATOM 27084 H1 TIP3W1326 36.906 63.543 51.742 0.00 0.00 WT2 +ATOM 27085 H2 TIP3W1326 37.678 64.496 52.629 0.00 0.00 WT2 +ATOM 27086 OH2 TIP3W1344 0.976 61.827 4.346 0.00 0.00 WT2 +ATOM 27087 H1 TIP3W1344 0.709 61.253 5.064 0.00 0.00 WT2 +ATOM 27088 H2 TIP3W1344 1.429 61.249 3.733 0.00 0.00 WT2 +ATOM 27089 OH2 TIP3W1345 21.172 22.137 67.612 0.00 0.00 WT2 +ATOM 27090 H1 TIP3W1345 22.035 22.551 67.606 0.00 0.00 WT2 +ATOM 27091 H2 TIP3W1345 21.320 21.279 68.009 0.00 0.00 WT2 +ATOM 27092 OH2 TIP3W1346 2.905 26.442 55.558 0.00 0.00 WT2 +ATOM 27093 H1 TIP3W1346 3.053 26.445 54.612 0.00 0.00 WT2 +ATOM 27094 H2 TIP3W1346 3.541 27.069 55.902 0.00 0.00 WT2 +ATOM 27095 OH2 TIP3W1347 57.772 33.244 59.681 0.00 0.00 WT2 +ATOM 27096 H1 TIP3W1347 56.889 33.544 59.897 0.00 0.00 WT2 +ATOM 27097 H2 TIP3W1347 57.693 32.292 59.616 0.00 0.00 WT2 +ATOM 27098 OH2 TIP3W1370 70.814 38.895 58.325 0.00 0.00 WT2 +ATOM 27099 H1 TIP3W1370 70.321 38.667 59.113 0.00 0.00 WT2 +ATOM 27100 H2 TIP3W1370 71.179 38.063 58.021 0.00 0.00 WT2 +ATOM 27101 OH2 TIP3W1386 36.590 47.112 65.521 0.00 0.00 WT2 +ATOM 27102 H1 TIP3W1386 36.865 46.851 64.643 0.00 0.00 WT2 +ATOM 27103 H2 TIP3W1386 36.392 46.288 65.966 0.00 0.00 WT2 +ATOM 27104 OH2 TIP3W1387 40.879 44.005 53.805 0.00 0.00 WT2 +ATOM 27105 H1 TIP3W1387 40.485 44.855 54.002 0.00 0.00 WT2 +ATOM 27106 H2 TIP3W1387 40.560 43.791 52.928 0.00 0.00 WT2 +ATOM 27107 OH2 TIP3W1408 62.987 2.738 40.368 0.00 0.00 WT2 +ATOM 27108 H1 TIP3W1408 62.242 2.289 39.968 0.00 0.00 WT2 +ATOM 27109 H2 TIP3W1408 62.629 3.571 40.675 0.00 0.00 WT2 +ATOM 27110 OH2 TIP3W1411 70.490 4.661 69.673 0.00 0.00 WT2 +ATOM 27111 H1 TIP3W1411 69.990 5.215 70.273 0.00 0.00 WT2 +ATOM 27112 H2 TIP3W1411 70.498 3.800 70.092 0.00 0.00 WT2 +ATOM 27113 OH2 TIP3W1425 27.020 69.274 43.825 0.00 0.00 WT2 +ATOM 27114 H1 TIP3W1425 26.264 68.828 43.441 0.00 0.00 WT2 +ATOM 27115 H2 TIP3W1425 27.229 69.970 43.202 0.00 0.00 WT2 +ATOM 27116 OH2 TIP3W1427 59.505 44.855 22.444 0.00 0.00 WT2 +ATOM 27117 H1 TIP3W1427 59.156 44.272 23.119 0.00 0.00 WT2 +ATOM 27118 H2 TIP3W1427 59.097 44.554 21.632 0.00 0.00 WT2 +ATOM 27119 OH2 TIP3W1429 68.567 48.798 34.971 0.00 0.00 WT2 +ATOM 27120 H1 TIP3W1429 68.923 49.282 34.226 0.00 0.00 WT2 +ATOM 27121 H2 TIP3W1429 69.137 48.034 35.056 0.00 0.00 WT2 +ATOM 27122 OH2 TIP3W1431 21.034 56.200 37.673 0.00 0.00 WT2 +ATOM 27123 H1 TIP3W1431 20.250 56.087 38.210 0.00 0.00 WT2 +ATOM 27124 H2 TIP3W1431 21.621 55.499 37.956 0.00 0.00 WT2 +ATOM 27125 OH2 TIP3W1450 27.718 32.668 41.221 0.00 0.00 WT2 +ATOM 27126 H1 TIP3W1450 27.597 31.992 41.888 0.00 0.00 WT2 +ATOM 27127 H2 TIP3W1450 27.890 33.468 41.718 0.00 0.00 WT2 +ATOM 27128 OH2 TIP3W1451 50.720 3.414 24.391 0.00 0.00 WT2 +ATOM 27129 H1 TIP3W1451 50.655 3.121 25.300 0.00 0.00 WT2 +ATOM 27130 H2 TIP3W1451 50.038 4.079 24.304 0.00 0.00 WT2 +ATOM 27131 OH2 TIP3W1452 49.070 53.483 4.972 0.00 0.00 WT2 +ATOM 27132 H1 TIP3W1452 48.442 54.123 5.307 0.00 0.00 WT2 +ATOM 27133 H2 TIP3W1452 49.916 53.780 5.308 0.00 0.00 WT2 +ATOM 27134 OH2 TIP3W1466 55.880 6.707 61.623 0.00 0.00 WT2 +ATOM 27135 H1 TIP3W1466 55.300 5.972 61.427 0.00 0.00 WT2 +ATOM 27136 H2 TIP3W1466 56.351 6.867 60.806 0.00 0.00 WT2 +ATOM 27137 OH2 TIP3W1471 16.727 68.936 12.805 0.00 0.00 WT2 +ATOM 27138 H1 TIP3W1471 17.002 68.020 12.770 0.00 0.00 WT2 +ATOM 27139 H2 TIP3W1471 16.129 69.035 12.064 0.00 0.00 WT2 +ATOM 27140 OH2 TIP3W1492 12.889 49.874 20.542 0.00 0.00 WT2 +ATOM 27141 H1 TIP3W1492 12.973 49.169 19.900 0.00 0.00 WT2 +ATOM 27142 H2 TIP3W1492 11.948 50.043 20.591 0.00 0.00 WT2 +ATOM 27143 OH2 TIP3W1535 46.249 26.554 58.896 0.00 0.00 WT2 +ATOM 27144 H1 TIP3W1535 45.330 26.296 58.825 0.00 0.00 WT2 +ATOM 27145 H2 TIP3W1535 46.436 26.520 59.834 0.00 0.00 WT2 +ATOM 27146 OH2 TIP3W1536 27.428 50.294 69.838 0.00 0.00 WT2 +ATOM 27147 H1 TIP3W1536 28.229 50.783 69.648 0.00 0.00 WT2 +ATOM 27148 H2 TIP3W1536 26.792 50.619 69.201 0.00 0.00 WT2 +ATOM 27149 OH2 TIP3W1551 29.440 42.176 62.880 0.00 0.00 WT2 +ATOM 27150 H1 TIP3W1551 29.583 42.643 63.703 0.00 0.00 WT2 +ATOM 27151 H2 TIP3W1551 28.864 41.448 63.114 0.00 0.00 WT2 +ATOM 27152 OH2 TIP3W1577 6.928 44.240 28.490 0.00 0.00 WT2 +ATOM 27153 H1 TIP3W1577 6.706 43.726 27.713 0.00 0.00 WT2 +ATOM 27154 H2 TIP3W1577 7.772 43.891 28.776 0.00 0.00 WT2 +ATOM 27155 OH2 TIP3W1578 27.231 59.255 35.178 0.00 0.00 WT2 +ATOM 27156 H1 TIP3W1578 27.442 58.574 35.817 0.00 0.00 WT2 +ATOM 27157 H2 TIP3W1578 26.668 59.865 35.655 0.00 0.00 WT2 +ATOM 27158 OH2 TIP3W1605 23.179 25.789 13.006 0.00 0.00 WT2 +ATOM 27159 H1 TIP3W1605 22.622 25.713 13.781 0.00 0.00 WT2 +ATOM 27160 H2 TIP3W1605 22.668 26.321 12.396 0.00 0.00 WT2 +ATOM 27161 OH2 TIP3W1616 8.847 5.472 48.662 0.00 0.00 WT2 +ATOM 27162 H1 TIP3W1616 9.453 5.956 49.223 0.00 0.00 WT2 +ATOM 27163 H2 TIP3W1616 9.356 4.724 48.349 0.00 0.00 WT2 +ATOM 27164 OH2 TIP3W1617 40.560 14.119 36.486 0.00 0.00 WT2 +ATOM 27165 H1 TIP3W1617 40.194 14.785 35.905 0.00 0.00 WT2 +ATOM 27166 H2 TIP3W1617 41.095 13.569 35.914 0.00 0.00 WT2 +ATOM 27167 OH2 TIP3W1638 4.513 7.926 26.369 0.00 0.00 WT2 +ATOM 27168 H1 TIP3W1638 3.969 7.932 25.582 0.00 0.00 WT2 +ATOM 27169 H2 TIP3W1638 4.313 8.754 26.806 0.00 0.00 WT2 +ATOM 27170 OH2 TIP3W1656 29.490 33.491 39.003 0.00 0.00 WT2 +ATOM 27171 H1 TIP3W1656 28.770 33.109 39.504 0.00 0.00 WT2 +ATOM 27172 H2 TIP3W1656 29.813 34.206 39.552 0.00 0.00 WT2 +ATOM 27173 OH2 TIP3W1658 12.788 63.490 12.446 0.00 0.00 WT2 +ATOM 27174 H1 TIP3W1658 12.290 63.643 13.249 0.00 0.00 WT2 +ATOM 27175 H2 TIP3W1658 12.548 64.217 11.872 0.00 0.00 WT2 +ATOM 27176 OH2 TIP3W1661 65.667 45.489 28.130 0.00 0.00 WT2 +ATOM 27177 H1 TIP3W1661 65.519 46.099 27.408 0.00 0.00 WT2 +ATOM 27178 H2 TIP3W1661 66.614 45.500 28.264 0.00 0.00 WT2 +ATOM 27179 OH2 TIP3W1662 55.472 67.029 16.556 0.00 0.00 WT2 +ATOM 27180 H1 TIP3W1662 55.073 66.174 16.713 0.00 0.00 WT2 +ATOM 27181 H2 TIP3W1662 54.841 67.657 16.909 0.00 0.00 WT2 +ATOM 27182 OH2 TIP3W1665 23.533 63.690 55.379 0.00 0.00 WT2 +ATOM 27183 H1 TIP3W1665 23.813 64.537 55.725 0.00 0.00 WT2 +ATOM 27184 H2 TIP3W1665 23.266 63.192 56.152 0.00 0.00 WT2 +ATOM 27185 OH2 TIP3W1688 60.181 69.154 52.368 0.00 0.00 WT2 +ATOM 27186 H1 TIP3W1688 60.972 69.686 52.459 0.00 0.00 WT2 +ATOM 27187 H2 TIP3W1688 59.869 69.338 51.482 0.00 0.00 WT2 +ATOM 27188 OH2 TIP3W1704 27.110 48.159 65.128 0.00 0.00 WT2 +ATOM 27189 H1 TIP3W1704 26.258 48.594 65.163 0.00 0.00 WT2 +ATOM 27190 H2 TIP3W1704 27.189 47.859 64.223 0.00 0.00 WT2 +ATOM 27191 OH2 TIP3W1707 23.243 28.694 41.697 0.00 0.00 WT2 +ATOM 27192 H1 TIP3W1707 23.188 29.588 41.361 0.00 0.00 WT2 +ATOM 27193 H2 TIP3W1707 22.340 28.462 41.912 0.00 0.00 WT2 +ATOM 27194 OH2 TIP3W1725 39.729 5.543 27.831 0.00 0.00 WT2 +ATOM 27195 H1 TIP3W1725 39.474 5.815 28.713 0.00 0.00 WT2 +ATOM 27196 H2 TIP3W1725 38.901 5.356 27.390 0.00 0.00 WT2 +ATOM 27197 OH2 TIP3W1744 9.411 45.683 53.215 0.00 0.00 WT2 +ATOM 27198 H1 TIP3W1744 10.158 45.310 53.683 0.00 0.00 WT2 +ATOM 27199 H2 TIP3W1744 8.645 45.326 53.664 0.00 0.00 WT2 +ATOM 27200 OH2 TIP3W1747 68.981 56.500 39.526 0.00 0.00 WT2 +ATOM 27201 H1 TIP3W1747 68.301 55.933 39.890 0.00 0.00 WT2 +ATOM 27202 H2 TIP3W1747 69.798 56.025 39.679 0.00 0.00 WT2 +ATOM 27203 OH2 TIP3W1750 68.568 48.737 58.837 0.00 0.00 WT2 +ATOM 27204 H1 TIP3W1750 68.680 49.594 59.247 0.00 0.00 WT2 +ATOM 27205 H2 TIP3W1750 68.375 48.932 57.920 0.00 0.00 WT2 +ATOM 27206 OH2 TIP3W1751 66.988 67.622 26.919 0.00 0.00 WT2 +ATOM 27207 H1 TIP3W1751 66.962 68.551 27.151 0.00 0.00 WT2 +ATOM 27208 H2 TIP3W1751 66.775 67.165 27.733 0.00 0.00 WT2 +ATOM 27209 OH2 TIP3W1764 35.764 45.741 21.087 0.00 0.00 WT2 +ATOM 27210 H1 TIP3W1764 35.327 46.544 21.373 0.00 0.00 WT2 +ATOM 27211 H2 TIP3W1764 36.207 45.986 20.275 0.00 0.00 WT2 +ATOM 27212 OH2 TIP3W1767 47.308 17.166 64.278 0.00 0.00 WT2 +ATOM 27213 H1 TIP3W1767 46.924 16.931 65.123 0.00 0.00 WT2 +ATOM 27214 H2 TIP3W1767 47.716 18.019 64.429 0.00 0.00 WT2 +ATOM 27215 OH2 TIP3W1784 59.759 5.914 61.862 0.00 0.00 WT2 +ATOM 27216 H1 TIP3W1784 60.272 6.571 62.333 0.00 0.00 WT2 +ATOM 27217 H2 TIP3W1784 59.837 6.164 60.941 0.00 0.00 WT2 +ATOM 27218 OH2 TIP3W1789 50.971 68.750 49.839 0.00 0.00 WT2 +ATOM 27219 H1 TIP3W1789 50.265 69.042 50.417 0.00 0.00 WT2 +ATOM 27220 H2 TIP3W1789 51.359 69.560 49.507 0.00 0.00 WT2 +ATOM 27221 OH2 TIP3W1810 69.924 12.692 40.569 0.00 0.00 WT2 +ATOM 27222 H1 TIP3W1810 70.287 13.157 41.323 0.00 0.00 WT2 +ATOM 27223 H2 TIP3W1810 70.158 11.775 40.718 0.00 0.00 WT2 +ATOM 27224 OH2 TIP3W1824 19.898 40.416 37.148 0.00 0.00 WT2 +ATOM 27225 H1 TIP3W1824 19.223 40.136 36.529 0.00 0.00 WT2 +ATOM 27226 H2 TIP3W1824 19.537 41.203 37.556 0.00 0.00 WT2 +ATOM 27227 OH2 TIP3W1826 49.858 67.194 40.583 0.00 0.00 WT2 +ATOM 27228 H1 TIP3W1826 50.291 66.364 40.382 0.00 0.00 WT2 +ATOM 27229 H2 TIP3W1826 49.741 67.179 41.533 0.00 0.00 WT2 +ATOM 27230 OH2 TIP3W1829 62.470 63.844 24.584 0.00 0.00 WT2 +ATOM 27231 H1 TIP3W1829 62.011 63.620 23.775 0.00 0.00 WT2 +ATOM 27232 H2 TIP3W1829 62.004 64.610 24.920 0.00 0.00 WT2 +ATOM 27233 OH2 TIP3W1830 24.504 13.410 45.432 0.00 0.00 WT2 +ATOM 27234 H1 TIP3W1830 25.097 14.005 44.973 0.00 0.00 WT2 +ATOM 27235 H2 TIP3W1830 25.075 12.729 45.787 0.00 0.00 WT2 +ATOM 27236 OH2 TIP3W1847 13.764 4.191 40.645 0.00 0.00 WT2 +ATOM 27237 H1 TIP3W1847 13.093 3.633 40.251 0.00 0.00 WT2 +ATOM 27238 H2 TIP3W1847 13.945 4.855 39.980 0.00 0.00 WT2 +ATOM 27239 OH2 TIP3W1851 24.173 42.445 1.259 0.00 0.00 WT2 +ATOM 27240 H1 TIP3W1851 23.605 42.809 1.938 0.00 0.00 WT2 +ATOM 27241 H2 TIP3W1851 24.646 43.201 0.911 0.00 0.00 WT2 +ATOM 27242 OH2 TIP3W1854 2.916 26.732 62.577 0.00 0.00 WT2 +ATOM 27243 H1 TIP3W1854 2.998 26.257 61.751 0.00 0.00 WT2 +ATOM 27244 H2 TIP3W1854 2.995 26.057 63.252 0.00 0.00 WT2 +ATOM 27245 OH2 TIP3W1856 54.898 61.926 34.731 0.00 0.00 WT2 +ATOM 27246 H1 TIP3W1856 54.810 61.273 35.426 0.00 0.00 WT2 +ATOM 27247 H2 TIP3W1856 55.756 61.752 34.346 0.00 0.00 WT2 +ATOM 27248 OH2 TIP3W1870 30.038 47.696 45.402 0.00 0.00 WT2 +ATOM 27249 H1 TIP3W1870 30.804 48.067 44.964 0.00 0.00 WT2 +ATOM 27250 H2 TIP3W1870 30.342 47.491 46.286 0.00 0.00 WT2 +ATOM 27251 OH2 TIP3W1871 29.260 46.078 23.574 0.00 0.00 WT2 +ATOM 27252 H1 TIP3W1871 29.990 46.123 24.191 0.00 0.00 WT2 +ATOM 27253 H2 TIP3W1871 29.492 45.365 22.980 0.00 0.00 WT2 +ATOM 27254 OH2 TIP3W1875 66.719 3.169 54.010 0.00 0.00 WT2 +ATOM 27255 H1 TIP3W1875 67.583 2.904 54.326 0.00 0.00 WT2 +ATOM 27256 H2 TIP3W1875 66.376 2.391 53.568 0.00 0.00 WT2 +ATOM 27257 OH2 TIP3W1885 31.160 30.882 60.758 0.00 0.00 WT2 +ATOM 27258 H1 TIP3W1885 30.946 30.026 61.129 0.00 0.00 WT2 +ATOM 27259 H2 TIP3W1885 32.075 31.026 61.001 0.00 0.00 WT2 +ATOM 27260 OH2 TIP3W1891 60.983 68.587 55.078 0.00 0.00 WT2 +ATOM 27261 H1 TIP3W1891 61.501 67.789 55.189 0.00 0.00 WT2 +ATOM 27262 H2 TIP3W1891 60.748 68.593 54.150 0.00 0.00 WT2 +ATOM 27263 OH2 TIP3W1911 21.833 7.364 64.942 0.00 0.00 WT2 +ATOM 27264 H1 TIP3W1911 22.234 7.550 65.791 0.00 0.00 WT2 +ATOM 27265 H2 TIP3W1911 22.257 6.558 64.648 0.00 0.00 WT2 +ATOM 27266 OH2 TIP3W1913 17.626 31.106 3.180 0.00 0.00 WT2 +ATOM 27267 H1 TIP3W1913 17.378 32.006 2.968 0.00 0.00 WT2 +ATOM 27268 H2 TIP3W1913 17.333 30.593 2.428 0.00 0.00 WT2 +ATOM 27269 OH2 TIP3W1917 59.069 8.819 69.448 0.00 0.00 WT2 +ATOM 27270 H1 TIP3W1917 58.786 8.258 70.170 0.00 0.00 WT2 +ATOM 27271 H2 TIP3W1917 58.341 9.426 69.316 0.00 0.00 WT2 +ATOM 27272 OH2 TIP3W1931 39.209 16.772 8.951 0.00 0.00 WT2 +ATOM 27273 H1 TIP3W1931 39.616 16.176 9.580 0.00 0.00 WT2 +ATOM 27274 H2 TIP3W1931 39.146 16.262 8.143 0.00 0.00 WT2 +ATOM 27275 OH2 TIP3W1934 61.069 60.733 38.156 0.00 0.00 WT2 +ATOM 27276 H1 TIP3W1934 61.722 60.615 38.847 0.00 0.00 WT2 +ATOM 27277 H2 TIP3W1934 61.479 60.364 37.374 0.00 0.00 WT2 +ATOM 27278 OH2 TIP3W1950 10.273 15.465 63.993 0.00 0.00 WT2 +ATOM 27279 H1 TIP3W1950 11.028 15.076 64.437 0.00 0.00 WT2 +ATOM 27280 H2 TIP3W1950 9.938 16.113 64.613 0.00 0.00 WT2 +ATOM 27281 OH2 TIP3W1952 18.685 25.401 41.029 0.00 0.00 WT2 +ATOM 27282 H1 TIP3W1952 19.025 26.026 40.389 0.00 0.00 WT2 +ATOM 27283 H2 TIP3W1952 19.466 25.004 41.414 0.00 0.00 WT2 +ATOM 27284 OH2 TIP3W1953 20.839 25.670 14.812 0.00 0.00 WT2 +ATOM 27285 H1 TIP3W1953 20.752 24.801 15.204 0.00 0.00 WT2 +ATOM 27286 H2 TIP3W1953 19.938 25.974 14.699 0.00 0.00 WT2 +ATOM 27287 OH2 TIP3W1976 19.593 20.573 44.735 0.00 0.00 WT2 +ATOM 27288 H1 TIP3W1976 18.895 20.985 45.244 0.00 0.00 WT2 +ATOM 27289 H2 TIP3W1976 19.218 19.741 44.445 0.00 0.00 WT2 +ATOM 27290 OH2 TIP3W1977 66.801 65.449 19.215 0.00 0.00 WT2 +ATOM 27291 H1 TIP3W1977 67.116 65.124 20.058 0.00 0.00 WT2 +ATOM 27292 H2 TIP3W1977 66.798 66.401 19.311 0.00 0.00 WT2 +ATOM 27293 OH2 TIP3W1978 49.870 56.138 27.304 0.00 0.00 WT2 +ATOM 27294 H1 TIP3W1978 49.825 56.195 26.350 0.00 0.00 WT2 +ATOM 27295 H2 TIP3W1978 49.091 56.602 27.610 0.00 0.00 WT2 +ATOM 27296 OH2 TIP3W2014 69.006 1.971 12.845 0.00 0.00 WT2 +ATOM 27297 H1 TIP3W2014 69.366 2.354 12.045 0.00 0.00 WT2 +ATOM 27298 H2 TIP3W2014 69.732 1.992 13.469 0.00 0.00 WT2 +ATOM 27299 OH2 TIP3W2034 16.058 65.807 20.612 0.00 0.00 WT2 +ATOM 27300 H1 TIP3W2034 15.446 66.537 20.522 0.00 0.00 WT2 +ATOM 27301 H2 TIP3W2034 15.562 65.040 20.325 0.00 0.00 WT2 +ATOM 27302 OH2 TIP3W2039 42.460 37.292 59.059 0.00 0.00 WT2 +ATOM 27303 H1 TIP3W2039 42.168 36.897 59.880 0.00 0.00 WT2 +ATOM 27304 H2 TIP3W2039 43.229 36.780 58.807 0.00 0.00 WT2 +ATOM 27305 OH2 TIP3W2040 24.964 42.587 33.549 0.00 0.00 WT2 +ATOM 27306 H1 TIP3W2040 25.151 43.507 33.364 0.00 0.00 WT2 +ATOM 27307 H2 TIP3W2040 24.343 42.609 34.277 0.00 0.00 WT2 +ATOM 27308 OH2 TIP3W2081 58.696 37.095 17.412 0.00 0.00 WT2 +ATOM 27309 H1 TIP3W2081 59.186 36.581 16.770 0.00 0.00 WT2 +ATOM 27310 H2 TIP3W2081 57.901 36.586 17.570 0.00 0.00 WT2 +ATOM 27311 OH2 TIP3W2082 52.972 49.786 37.135 0.00 0.00 WT2 +ATOM 27312 H1 TIP3W2082 53.598 50.484 37.327 0.00 0.00 WT2 +ATOM 27313 H2 TIP3W2082 52.125 50.229 37.091 0.00 0.00 WT2 +ATOM 27314 OH2 TIP3W2084 31.052 15.080 15.719 0.00 0.00 WT2 +ATOM 27315 H1 TIP3W2084 30.413 15.323 15.049 0.00 0.00 WT2 +ATOM 27316 H2 TIP3W2084 30.857 14.163 15.914 0.00 0.00 WT2 +ATOM 27317 OH2 TIP3W2101 61.026 25.394 14.358 0.00 0.00 WT2 +ATOM 27318 H1 TIP3W2101 61.148 26.170 14.905 0.00 0.00 WT2 +ATOM 27319 H2 TIP3W2101 60.083 25.231 14.380 0.00 0.00 WT2 +ATOM 27320 OH2 TIP3W2143 15.930 65.902 41.753 0.00 0.00 WT2 +ATOM 27321 H1 TIP3W2143 15.594 65.224 42.338 0.00 0.00 WT2 +ATOM 27322 H2 TIP3W2143 15.840 66.715 42.250 0.00 0.00 WT2 +ATOM 27323 OH2 TIP3W2164 17.847 3.278 16.817 0.00 0.00 WT2 +ATOM 27324 H1 TIP3W2164 17.473 2.637 16.213 0.00 0.00 WT2 +ATOM 27325 H2 TIP3W2164 17.833 4.102 16.330 0.00 0.00 WT2 +ATOM 27326 OH2 TIP3W2166 67.605 32.847 58.840 0.00 0.00 WT2 +ATOM 27327 H1 TIP3W2166 67.223 32.932 59.714 0.00 0.00 WT2 +ATOM 27328 H2 TIP3W2166 68.191 32.093 58.907 0.00 0.00 WT2 +ATOM 27329 OH2 TIP3W2167 45.332 52.851 51.534 0.00 0.00 WT2 +ATOM 27330 H1 TIP3W2167 46.192 52.601 51.197 0.00 0.00 WT2 +ATOM 27331 H2 TIP3W2167 44.809 52.052 51.475 0.00 0.00 WT2 +ATOM 27332 OH2 TIP3W2168 65.466 56.333 18.953 0.00 0.00 WT2 +ATOM 27333 H1 TIP3W2168 65.117 55.499 18.638 0.00 0.00 WT2 +ATOM 27334 H2 TIP3W2168 64.850 56.990 18.627 0.00 0.00 WT2 +ATOM 27335 OH2 TIP3W2170 11.611 55.398 22.307 0.00 0.00 WT2 +ATOM 27336 H1 TIP3W2170 12.532 55.441 22.049 0.00 0.00 WT2 +ATOM 27337 H2 TIP3W2170 11.146 55.867 21.615 0.00 0.00 WT2 +ATOM 27338 OH2 TIP3W2188 58.520 57.191 15.949 0.00 0.00 WT2 +ATOM 27339 H1 TIP3W2188 57.616 57.222 16.261 0.00 0.00 WT2 +ATOM 27340 H2 TIP3W2188 58.694 56.261 15.807 0.00 0.00 WT2 +ATOM 27341 OH2 TIP3W2205 14.448 51.043 62.844 0.00 0.00 WT2 +ATOM 27342 H1 TIP3W2205 13.703 50.458 62.982 0.00 0.00 WT2 +ATOM 27343 H2 TIP3W2205 15.169 50.461 62.604 0.00 0.00 WT2 +ATOM 27344 OH2 TIP3W2223 21.226 30.633 29.028 0.00 0.00 WT2 +ATOM 27345 H1 TIP3W2223 20.894 30.544 28.134 0.00 0.00 WT2 +ATOM 27346 H2 TIP3W2223 22.150 30.392 28.966 0.00 0.00 WT2 +ATOM 27347 OH2 TIP3W2227 9.857 31.665 4.883 0.00 0.00 WT2 +ATOM 27348 H1 TIP3W2227 9.455 31.427 5.719 0.00 0.00 WT2 +ATOM 27349 H2 TIP3W2227 9.613 32.582 4.752 0.00 0.00 WT2 +ATOM 27350 OH2 TIP3W2244 19.623 10.061 3.578 0.00 0.00 WT2 +ATOM 27351 H1 TIP3W2244 20.297 10.738 3.637 0.00 0.00 WT2 +ATOM 27352 H2 TIP3W2244 19.282 10.139 2.688 0.00 0.00 WT2 +ATOM 27353 OH2 TIP3W2250 27.702 36.625 32.811 0.00 0.00 WT2 +ATOM 27354 H1 TIP3W2250 27.704 37.546 32.551 0.00 0.00 WT2 +ATOM 27355 H2 TIP3W2250 27.210 36.608 33.632 0.00 0.00 WT2 +ATOM 27356 OH2 TIP3W2270 24.904 29.033 65.705 0.00 0.00 WT2 +ATOM 27357 H1 TIP3W2270 25.095 29.965 65.810 0.00 0.00 WT2 +ATOM 27358 H2 TIP3W2270 25.763 28.611 65.703 0.00 0.00 WT2 +ATOM 27359 OH2 TIP3W2290 22.302 13.467 10.968 0.00 0.00 WT2 +ATOM 27360 H1 TIP3W2290 22.991 13.538 10.307 0.00 0.00 WT2 +ATOM 27361 H2 TIP3W2290 22.461 14.202 11.561 0.00 0.00 WT2 +ATOM 27362 OH2 TIP3W2309 56.138 54.661 27.152 0.00 0.00 WT2 +ATOM 27363 H1 TIP3W2309 56.828 54.321 26.583 0.00 0.00 WT2 +ATOM 27364 H2 TIP3W2309 55.389 54.087 26.991 0.00 0.00 WT2 +ATOM 27365 OH2 TIP3W2312 16.406 17.640 4.614 0.00 0.00 WT2 +ATOM 27366 H1 TIP3W2312 15.814 17.282 5.275 0.00 0.00 WT2 +ATOM 27367 H2 TIP3W2312 15.929 18.381 4.241 0.00 0.00 WT2 +ATOM 27368 OH2 TIP3W2314 48.765 28.914 15.191 0.00 0.00 WT2 +ATOM 27369 H1 TIP3W2314 47.863 28.635 15.033 0.00 0.00 WT2 +ATOM 27370 H2 TIP3W2314 49.251 28.595 14.430 0.00 0.00 WT2 +ATOM 27371 OH2 TIP3W2318 23.689 41.637 20.450 0.00 0.00 WT2 +ATOM 27372 H1 TIP3W2318 24.404 42.266 20.543 0.00 0.00 WT2 +ATOM 27373 H2 TIP3W2318 23.395 41.472 21.346 0.00 0.00 WT2 +ATOM 27374 OH2 TIP3W2329 61.289 38.174 31.936 0.00 0.00 WT2 +ATOM 27375 H1 TIP3W2329 61.584 37.848 31.086 0.00 0.00 WT2 +ATOM 27376 H2 TIP3W2329 61.159 39.113 31.802 0.00 0.00 WT2 +ATOM 27377 OH2 TIP3W2336 65.640 63.249 14.872 0.00 0.00 WT2 +ATOM 27378 H1 TIP3W2336 66.305 63.067 15.535 0.00 0.00 WT2 +ATOM 27379 H2 TIP3W2336 65.849 62.653 14.152 0.00 0.00 WT2 +ATOM 27380 OH2 TIP3W2351 3.013 7.984 40.724 0.00 0.00 WT2 +ATOM 27381 H1 TIP3W2351 3.733 8.261 41.290 0.00 0.00 WT2 +ATOM 27382 H2 TIP3W2351 3.431 7.452 40.046 0.00 0.00 WT2 +ATOM 27383 OH2 TIP3W2352 9.013 28.873 26.878 0.00 0.00 WT2 +ATOM 27384 H1 TIP3W2352 9.533 29.674 26.941 0.00 0.00 WT2 +ATOM 27385 H2 TIP3W2352 8.105 29.173 26.919 0.00 0.00 WT2 +ATOM 27386 OH2 TIP3W2376 24.627 19.469 29.702 0.00 0.00 WT2 +ATOM 27387 H1 TIP3W2376 23.863 20.004 29.489 0.00 0.00 WT2 +ATOM 27388 H2 TIP3W2376 25.194 19.544 28.935 0.00 0.00 WT2 +ATOM 27389 OH2 TIP3W2378 32.052 43.707 9.032 0.00 0.00 WT2 +ATOM 27390 H1 TIP3W2378 32.770 43.197 8.658 0.00 0.00 WT2 +ATOM 27391 H2 TIP3W2378 31.390 43.732 8.341 0.00 0.00 WT2 +ATOM 27392 OH2 TIP3W2395 57.477 66.872 67.360 0.00 0.00 WT2 +ATOM 27393 H1 TIP3W2395 57.374 67.551 68.027 0.00 0.00 WT2 +ATOM 27394 H2 TIP3W2395 58.268 66.399 67.620 0.00 0.00 WT2 +ATOM 27395 OH2 TIP3W2397 11.432 40.660 59.466 0.00 0.00 WT2 +ATOM 27396 H1 TIP3W2397 12.084 39.960 59.491 0.00 0.00 WT2 +ATOM 27397 H2 TIP3W2397 11.940 41.465 59.566 0.00 0.00 WT2 +ATOM 27398 OH2 TIP3W2417 47.182 9.882 30.428 0.00 0.00 WT2 +ATOM 27399 H1 TIP3W2417 47.479 9.720 31.323 0.00 0.00 WT2 +ATOM 27400 H2 TIP3W2417 46.590 9.155 30.236 0.00 0.00 WT2 +ATOM 27401 OH2 TIP3W2419 12.839 17.081 19.376 0.00 0.00 WT2 +ATOM 27402 H1 TIP3W2419 12.774 17.891 18.870 0.00 0.00 WT2 +ATOM 27403 H2 TIP3W2419 13.696 16.722 19.145 0.00 0.00 WT2 +ATOM 27404 OH2 TIP3W2436 24.073 33.760 10.426 0.00 0.00 WT2 +ATOM 27405 H1 TIP3W2436 23.902 33.386 9.562 0.00 0.00 WT2 +ATOM 27406 H2 TIP3W2436 25.024 33.861 10.461 0.00 0.00 WT2 +ATOM 27407 OH2 TIP3W2438 49.083 48.439 8.179 0.00 0.00 WT2 +ATOM 27408 H1 TIP3W2438 48.348 47.897 8.467 0.00 0.00 WT2 +ATOM 27409 H2 TIP3W2438 48.930 48.573 7.243 0.00 0.00 WT2 +ATOM 27410 OH2 TIP3W2458 55.994 57.983 12.923 0.00 0.00 WT2 +ATOM 27411 H1 TIP3W2458 55.850 57.609 13.793 0.00 0.00 WT2 +ATOM 27412 H2 TIP3W2458 56.814 58.471 13.004 0.00 0.00 WT2 +ATOM 27413 OH2 TIP3W2460 23.074 35.562 33.527 0.00 0.00 WT2 +ATOM 27414 H1 TIP3W2460 23.714 34.871 33.697 0.00 0.00 WT2 +ATOM 27415 H2 TIP3W2460 22.225 35.148 33.685 0.00 0.00 WT2 +ATOM 27416 OH2 TIP3W2461 7.070 46.965 63.215 0.00 0.00 WT2 +ATOM 27417 H1 TIP3W2461 6.123 46.830 63.227 0.00 0.00 WT2 +ATOM 27418 H2 TIP3W2461 7.177 47.903 63.059 0.00 0.00 WT2 +ATOM 27419 OH2 TIP3W2477 44.578 69.853 20.024 0.00 0.00 WT2 +ATOM 27420 H1 TIP3W2477 44.935 70.642 20.432 0.00 0.00 WT2 +ATOM 27421 H2 TIP3W2477 45.323 69.462 19.567 0.00 0.00 WT2 +ATOM 27422 OH2 TIP3W2482 14.463 43.311 15.062 0.00 0.00 WT2 +ATOM 27423 H1 TIP3W2482 14.669 42.929 15.916 0.00 0.00 WT2 +ATOM 27424 H2 TIP3W2482 14.763 44.217 15.126 0.00 0.00 WT2 +ATOM 27425 OH2 TIP3W2522 49.075 43.227 64.554 0.00 0.00 WT2 +ATOM 27426 H1 TIP3W2522 49.224 42.310 64.787 0.00 0.00 WT2 +ATOM 27427 H2 TIP3W2522 48.512 43.190 63.781 0.00 0.00 WT2 +ATOM 27428 OH2 TIP3W2525 61.094 63.252 21.898 0.00 0.00 WT2 +ATOM 27429 H1 TIP3W2525 60.389 63.599 22.444 0.00 0.00 WT2 +ATOM 27430 H2 TIP3W2525 60.648 62.880 21.137 0.00 0.00 WT2 +ATOM 27431 OH2 TIP3W2539 13.587 56.210 31.612 0.00 0.00 WT2 +ATOM 27432 H1 TIP3W2539 12.882 56.857 31.642 0.00 0.00 WT2 +ATOM 27433 H2 TIP3W2539 13.338 55.553 32.263 0.00 0.00 WT2 +ATOM 27434 OH2 TIP3W2540 28.874 42.889 49.224 0.00 0.00 WT2 +ATOM 27435 H1 TIP3W2540 29.134 42.287 48.527 0.00 0.00 WT2 +ATOM 27436 H2 TIP3W2540 27.993 43.173 48.979 0.00 0.00 WT2 +ATOM 27437 OH2 TIP3W2541 42.865 52.304 58.733 0.00 0.00 WT2 +ATOM 27438 H1 TIP3W2541 42.154 51.663 58.718 0.00 0.00 WT2 +ATOM 27439 H2 TIP3W2541 42.489 53.070 59.167 0.00 0.00 WT2 +ATOM 27440 OH2 TIP3W2562 51.162 54.145 43.824 0.00 0.00 WT2 +ATOM 27441 H1 TIP3W2562 52.085 53.907 43.912 0.00 0.00 WT2 +ATOM 27442 H2 TIP3W2562 50.777 53.430 43.318 0.00 0.00 WT2 +ATOM 27443 OH2 TIP3W2563 13.020 50.638 14.473 0.00 0.00 WT2 +ATOM 27444 H1 TIP3W2563 12.932 50.983 15.361 0.00 0.00 WT2 +ATOM 27445 H2 TIP3W2563 13.200 49.706 14.594 0.00 0.00 WT2 +ATOM 27446 OH2 TIP3W2564 35.621 21.999 68.153 0.00 0.00 WT2 +ATOM 27447 H1 TIP3W2564 34.842 22.460 68.463 0.00 0.00 WT2 +ATOM 27448 H2 TIP3W2564 36.224 22.018 68.896 0.00 0.00 WT2 +ATOM 27449 OH2 TIP3W2580 20.940 53.347 14.018 0.00 0.00 WT2 +ATOM 27450 H1 TIP3W2580 21.882 53.405 14.178 0.00 0.00 WT2 +ATOM 27451 H2 TIP3W2580 20.747 54.091 13.448 0.00 0.00 WT2 +ATOM 27452 OH2 TIP3W2582 15.476 34.895 44.194 0.00 0.00 WT2 +ATOM 27453 H1 TIP3W2582 15.309 35.404 44.987 0.00 0.00 WT2 +ATOM 27454 H2 TIP3W2582 14.848 35.233 43.555 0.00 0.00 WT2 +ATOM 27455 OH2 TIP3W2607 44.142 67.144 41.382 0.00 0.00 WT2 +ATOM 27456 H1 TIP3W2607 44.970 67.414 40.984 0.00 0.00 WT2 +ATOM 27457 H2 TIP3W2607 43.694 66.652 40.694 0.00 0.00 WT2 +ATOM 27458 OH2 TIP3W2608 23.127 28.916 61.367 0.00 0.00 WT2 +ATOM 27459 H1 TIP3W2608 22.186 28.775 61.268 0.00 0.00 WT2 +ATOM 27460 H2 TIP3W2608 23.367 28.400 62.137 0.00 0.00 WT2 +ATOM 27461 OH2 TIP3W2643 55.199 34.998 0.477 0.00 0.00 WT2 +ATOM 27462 H1 TIP3W2643 54.966 35.407 1.311 0.00 0.00 WT2 +ATOM 27463 H2 TIP3W2643 55.050 35.683 -0.175 0.00 0.00 WT2 +ATOM 27464 OH2 TIP3W2648 13.945 32.549 46.322 0.00 0.00 WT2 +ATOM 27465 H1 TIP3W2648 14.857 32.641 46.598 0.00 0.00 WT2 +ATOM 27466 H2 TIP3W2648 13.983 31.975 45.556 0.00 0.00 WT2 +ATOM 27467 OH2 TIP3W2668 18.139 36.940 65.143 0.00 0.00 WT2 +ATOM 27468 H1 TIP3W2668 17.376 37.355 64.739 0.00 0.00 WT2 +ATOM 27469 H2 TIP3W2668 18.087 36.025 64.867 0.00 0.00 WT2 +ATOM 27470 OH2 TIP3W2709 8.252 59.802 5.534 0.00 0.00 WT2 +ATOM 27471 H1 TIP3W2709 8.167 59.734 6.485 0.00 0.00 WT2 +ATOM 27472 H2 TIP3W2709 8.033 60.713 5.337 0.00 0.00 WT2 +ATOM 27473 OH2 TIP3W2710 61.853 16.925 30.710 0.00 0.00 WT2 +ATOM 27474 H1 TIP3W2710 61.493 17.129 31.573 0.00 0.00 WT2 +ATOM 27475 H2 TIP3W2710 61.269 17.369 30.096 0.00 0.00 WT2 +ATOM 27476 OH2 TIP3W2715 16.923 1.201 26.727 0.00 0.00 WT2 +ATOM 27477 H1 TIP3W2715 16.879 1.903 26.078 0.00 0.00 WT2 +ATOM 27478 H2 TIP3W2715 17.134 1.647 27.548 0.00 0.00 WT2 +ATOM 27479 OH2 TIP3W2753 24.393 41.473 55.554 0.00 0.00 WT2 +ATOM 27480 H1 TIP3W2753 23.553 41.531 56.009 0.00 0.00 WT2 +ATOM 27481 H2 TIP3W2753 24.867 40.779 56.013 0.00 0.00 WT2 +ATOM 27482 OH2 TIP3W2771 25.436 51.811 54.631 0.00 0.00 WT2 +ATOM 27483 H1 TIP3W2771 25.975 51.086 54.315 0.00 0.00 WT2 +ATOM 27484 H2 TIP3W2771 24.954 52.106 53.859 0.00 0.00 WT2 +ATOM 27485 OH2 TIP3W2773 25.991 12.150 7.350 0.00 0.00 WT2 +ATOM 27486 H1 TIP3W2773 26.401 11.367 7.720 0.00 0.00 WT2 +ATOM 27487 H2 TIP3W2773 25.105 11.871 7.121 0.00 0.00 WT2 +ATOM 27488 OH2 TIP3W2775 55.893 48.655 15.895 0.00 0.00 WT2 +ATOM 27489 H1 TIP3W2775 55.445 48.492 16.725 0.00 0.00 WT2 +ATOM 27490 H2 TIP3W2775 56.201 49.559 15.961 0.00 0.00 WT2 +ATOM 27491 OH2 TIP3W2793 27.681 2.598 59.176 0.00 0.00 WT2 +ATOM 27492 H1 TIP3W2793 27.017 3.283 59.245 0.00 0.00 WT2 +ATOM 27493 H2 TIP3W2793 27.767 2.440 58.236 0.00 0.00 WT2 +ATOM 27494 OH2 TIP3W2838 40.249 47.912 1.591 0.00 0.00 WT2 +ATOM 27495 H1 TIP3W2838 39.499 48.361 1.203 0.00 0.00 WT2 +ATOM 27496 H2 TIP3W2838 39.899 47.500 2.381 0.00 0.00 WT2 +ATOM 27497 OH2 TIP3W2859 28.296 3.181 52.264 0.00 0.00 WT2 +ATOM 27498 H1 TIP3W2859 27.513 3.071 52.803 0.00 0.00 WT2 +ATOM 27499 H2 TIP3W2859 27.964 3.489 51.420 0.00 0.00 WT2 +ATOM 27500 OH2 TIP3W2877 50.096 22.430 63.340 0.00 0.00 WT2 +ATOM 27501 H1 TIP3W2877 50.164 22.460 64.294 0.00 0.00 WT2 +ATOM 27502 H2 TIP3W2877 49.158 22.346 63.168 0.00 0.00 WT2 +ATOM 27503 OH2 TIP3W2878 25.475 14.927 37.396 0.00 0.00 WT2 +ATOM 27504 H1 TIP3W2878 24.705 15.490 37.473 0.00 0.00 WT2 +ATOM 27505 H2 TIP3W2878 25.160 14.154 36.927 0.00 0.00 WT2 +ATOM 27506 OH2 TIP3W2900 16.569 15.285 68.031 0.00 0.00 WT2 +ATOM 27507 H1 TIP3W2900 16.151 14.457 67.796 0.00 0.00 WT2 +ATOM 27508 H2 TIP3W2900 15.895 15.946 67.876 0.00 0.00 WT2 +ATOM 27509 OH2 TIP3W2903 39.121 21.138 14.322 0.00 0.00 WT2 +ATOM 27510 H1 TIP3W2903 39.986 21.546 14.363 0.00 0.00 WT2 +ATOM 27511 H2 TIP3W2903 39.098 20.550 15.077 0.00 0.00 WT2 +ATOM 27512 OH2 TIP3W2918 21.388 56.168 62.329 0.00 0.00 WT2 +ATOM 27513 H1 TIP3W2918 20.808 56.642 62.924 0.00 0.00 WT2 +ATOM 27514 H2 TIP3W2918 20.812 55.850 61.634 0.00 0.00 WT2 +ATOM 27515 OH2 TIP3W2919 10.894 45.963 40.829 0.00 0.00 WT2 +ATOM 27516 H1 TIP3W2919 10.143 46.429 40.463 0.00 0.00 WT2 +ATOM 27517 H2 TIP3W2919 11.461 46.654 41.172 0.00 0.00 WT2 +ATOM 27518 OH2 TIP3W2938 24.253 4.648 45.936 0.00 0.00 WT2 +ATOM 27519 H1 TIP3W2938 23.838 3.839 45.637 0.00 0.00 WT2 +ATOM 27520 H2 TIP3W2938 24.191 5.241 45.188 0.00 0.00 WT2 +ATOM 27521 OH2 TIP3W2942 26.409 30.923 15.363 0.00 0.00 WT2 +ATOM 27522 H1 TIP3W2942 26.775 30.432 16.099 0.00 0.00 WT2 +ATOM 27523 H2 TIP3W2942 27.172 31.201 14.857 0.00 0.00 WT2 +ATOM 27524 OH2 TIP3W2960 48.850 24.120 48.060 0.00 0.00 WT2 +ATOM 27525 H1 TIP3W2960 49.278 24.409 47.255 0.00 0.00 WT2 +ATOM 27526 H2 TIP3W2960 49.477 23.521 48.464 0.00 0.00 WT2 +ATOM 27527 OH2 TIP3W2961 1.525 35.936 35.396 0.00 0.00 WT2 +ATOM 27528 H1 TIP3W2961 1.006 35.293 34.913 0.00 0.00 WT2 +ATOM 27529 H2 TIP3W2961 2.112 36.311 34.740 0.00 0.00 WT2 +ATOM 27530 OH2 TIP3W2981 29.268 65.186 26.986 0.00 0.00 WT2 +ATOM 27531 H1 TIP3W2981 28.446 64.779 26.711 0.00 0.00 WT2 +ATOM 27532 H2 TIP3W2981 29.084 65.531 27.860 0.00 0.00 WT2 +ATOM 27533 OH2 TIP3W2984 25.699 42.205 15.565 0.00 0.00 WT2 +ATOM 27534 H1 TIP3W2984 26.587 42.184 15.208 0.00 0.00 WT2 +ATOM 27535 H2 TIP3W2984 25.155 42.505 14.837 0.00 0.00 WT2 +ATOM 27536 OH2 TIP3W2986 11.432 5.364 61.921 0.00 0.00 WT2 +ATOM 27537 H1 TIP3W2986 10.753 5.429 61.250 0.00 0.00 WT2 +ATOM 27538 H2 TIP3W2986 12.048 6.065 61.708 0.00 0.00 WT2 +ATOM 27539 OH2 TIP3W3002 29.658 26.849 4.718 0.00 0.00 WT2 +ATOM 27540 H1 TIP3W3002 30.151 27.348 5.369 0.00 0.00 WT2 +ATOM 27541 H2 TIP3W3002 29.664 27.402 3.937 0.00 0.00 WT2 +ATOM 27542 OH2 TIP3W3013 4.716 29.949 36.694 0.00 0.00 WT2 +ATOM 27543 H1 TIP3W3013 4.122 29.602 36.028 0.00 0.00 WT2 +ATOM 27544 H2 TIP3W3013 5.482 30.244 36.203 0.00 0.00 WT2 +ATOM 27545 OH2 TIP3W3085 3.293 46.317 33.823 0.00 0.00 WT2 +ATOM 27546 H1 TIP3W3085 3.427 47.026 33.195 0.00 0.00 WT2 +ATOM 27547 H2 TIP3W3085 3.161 45.538 33.282 0.00 0.00 WT2 +ATOM 27548 OH2 TIP3W3086 57.741 54.549 16.568 0.00 0.00 WT2 +ATOM 27549 H1 TIP3W3086 57.722 54.827 17.483 0.00 0.00 WT2 +ATOM 27550 H2 TIP3W3086 56.867 54.196 16.406 0.00 0.00 WT2 +ATOM 27551 OH2 TIP3W3087 5.106 66.227 46.302 0.00 0.00 WT2 +ATOM 27552 H1 TIP3W3087 6.015 65.966 46.446 0.00 0.00 WT2 +ATOM 27553 H2 TIP3W3087 5.130 67.184 46.289 0.00 0.00 WT2 +ATOM 27554 OH2 TIP3W3088 23.078 62.525 57.925 0.00 0.00 WT2 +ATOM 27555 H1 TIP3W3088 22.312 62.034 58.224 0.00 0.00 WT2 +ATOM 27556 H2 TIP3W3088 23.178 63.227 58.567 0.00 0.00 WT2 +ATOM 27557 OH2 TIP3W3091 43.842 4.814 21.993 0.00 0.00 WT2 +ATOM 27558 H1 TIP3W3091 44.467 5.451 21.647 0.00 0.00 WT2 +ATOM 27559 H2 TIP3W3091 43.295 4.582 21.243 0.00 0.00 WT2 +ATOM 27560 OH2 TIP3W3094 50.335 66.766 4.487 0.00 0.00 WT2 +ATOM 27561 H1 TIP3W3094 51.274 66.899 4.620 0.00 0.00 WT2 +ATOM 27562 H2 TIP3W3094 50.101 67.382 3.793 0.00 0.00 WT2 +ATOM 27563 OH2 TIP3W3109 36.474 33.665 49.697 0.00 0.00 WT2 +ATOM 27564 H1 TIP3W3109 36.119 33.062 50.350 0.00 0.00 WT2 +ATOM 27565 H2 TIP3W3109 35.706 33.991 49.229 0.00 0.00 WT2 +ATOM 27566 OH2 TIP3W3128 63.773 56.874 31.261 0.00 0.00 WT2 +ATOM 27567 H1 TIP3W3128 63.889 55.930 31.363 0.00 0.00 WT2 +ATOM 27568 H2 TIP3W3128 63.124 56.963 30.564 0.00 0.00 WT2 +ATOM 27569 OH2 TIP3W3129 15.447 31.988 52.353 0.00 0.00 WT2 +ATOM 27570 H1 TIP3W3129 14.871 31.382 52.820 0.00 0.00 WT2 +ATOM 27571 H2 TIP3W3129 15.002 32.150 51.522 0.00 0.00 WT2 +ATOM 27572 OH2 TIP3W3131 10.623 40.409 21.092 0.00 0.00 WT2 +ATOM 27573 H1 TIP3W3131 11.277 40.865 21.622 0.00 0.00 WT2 +ATOM 27574 H2 TIP3W3131 9.946 40.151 21.718 0.00 0.00 WT2 +ATOM 27575 OH2 TIP3W3150 50.936 18.697 41.386 0.00 0.00 WT2 +ATOM 27576 H1 TIP3W3150 50.835 18.856 40.447 0.00 0.00 WT2 +ATOM 27577 H2 TIP3W3150 51.870 18.518 41.499 0.00 0.00 WT2 +ATOM 27578 OH2 TIP3W3151 17.135 66.679 39.312 0.00 0.00 WT2 +ATOM 27579 H1 TIP3W3151 16.857 66.441 40.196 0.00 0.00 WT2 +ATOM 27580 H2 TIP3W3151 17.037 65.874 38.804 0.00 0.00 WT2 +ATOM 27581 OH2 TIP3W3176 11.182 35.429 62.028 0.00 0.00 WT2 +ATOM 27582 H1 TIP3W3176 11.943 34.946 61.708 0.00 0.00 WT2 +ATOM 27583 H2 TIP3W3176 11.505 35.908 62.791 0.00 0.00 WT2 +ATOM 27584 OH2 TIP3W3233 30.792 1.430 36.772 0.00 0.00 WT2 +ATOM 27585 H1 TIP3W3233 30.004 0.940 37.007 0.00 0.00 WT2 +ATOM 27586 H2 TIP3W3233 31.512 0.916 37.137 0.00 0.00 WT2 +ATOM 27587 OH2 TIP3W3257 42.901 62.038 7.388 0.00 0.00 WT2 +ATOM 27588 H1 TIP3W3257 41.973 61.964 7.612 0.00 0.00 WT2 +ATOM 27589 H2 TIP3W3257 42.916 62.603 6.615 0.00 0.00 WT2 +ATOM 27590 OH2 TIP3W3274 60.374 42.370 52.391 0.00 0.00 WT2 +ATOM 27591 H1 TIP3W3274 59.569 42.856 52.214 0.00 0.00 WT2 +ATOM 27592 H2 TIP3W3274 60.286 42.083 53.300 0.00 0.00 WT2 +ATOM 27593 OH2 TIP3W3275 36.477 59.605 14.918 0.00 0.00 WT2 +ATOM 27594 H1 TIP3W3275 35.592 59.332 14.674 0.00 0.00 WT2 +ATOM 27595 H2 TIP3W3275 36.358 60.117 15.718 0.00 0.00 WT2 +ATOM 27596 OH2 TIP3W3277 39.884 58.228 65.773 0.00 0.00 WT2 +ATOM 27597 H1 TIP3W3277 38.964 58.180 66.033 0.00 0.00 WT2 +ATOM 27598 H2 TIP3W3277 40.330 57.611 66.354 0.00 0.00 WT2 +ATOM 27599 OH2 TIP3W3278 34.438 21.480 28.560 0.00 0.00 WT2 +ATOM 27600 H1 TIP3W3278 33.675 20.936 28.367 0.00 0.00 WT2 +ATOM 27601 H2 TIP3W3278 34.282 21.805 29.447 0.00 0.00 WT2 +ATOM 27602 OH2 TIP3W3296 53.668 8.354 43.182 0.00 0.00 WT2 +ATOM 27603 H1 TIP3W3296 53.104 7.777 43.696 0.00 0.00 WT2 +ATOM 27604 H2 TIP3W3296 54.246 7.761 42.703 0.00 0.00 WT2 +ATOM 27605 OH2 TIP3W3298 45.840 64.099 6.532 0.00 0.00 WT2 +ATOM 27606 H1 TIP3W3298 46.690 64.493 6.335 0.00 0.00 WT2 +ATOM 27607 H2 TIP3W3298 45.252 64.452 5.865 0.00 0.00 WT2 +ATOM 27608 OH2 TIP3W3302 64.924 52.715 53.565 0.00 0.00 WT2 +ATOM 27609 H1 TIP3W3302 64.877 52.810 52.614 0.00 0.00 WT2 +ATOM 27610 H2 TIP3W3302 65.656 53.274 53.826 0.00 0.00 WT2 +ATOM 27611 OH2 TIP3W3317 18.323 30.539 21.012 0.00 0.00 WT2 +ATOM 27612 H1 TIP3W3317 18.622 31.324 21.471 0.00 0.00 WT2 +ATOM 27613 H2 TIP3W3317 18.606 30.669 20.107 0.00 0.00 WT2 +ATOM 27614 OH2 TIP3W3319 64.864 27.509 17.600 0.00 0.00 WT2 +ATOM 27615 H1 TIP3W3319 64.653 26.714 18.089 0.00 0.00 WT2 +ATOM 27616 H2 TIP3W3319 64.017 27.835 17.296 0.00 0.00 WT2 +ATOM 27617 OH2 TIP3W3322 61.410 54.670 65.147 0.00 0.00 WT2 +ATOM 27618 H1 TIP3W3322 60.943 55.367 65.608 0.00 0.00 WT2 +ATOM 27619 H2 TIP3W3322 61.277 53.892 65.688 0.00 0.00 WT2 +ATOM 27620 OH2 TIP3W3360 42.095 67.508 54.381 0.00 0.00 WT2 +ATOM 27621 H1 TIP3W3360 41.190 67.564 54.688 0.00 0.00 WT2 +ATOM 27622 H2 TIP3W3360 42.447 66.729 54.811 0.00 0.00 WT2 +ATOM 27623 OH2 TIP3W3382 68.372 5.041 28.640 0.00 0.00 WT2 +ATOM 27624 H1 TIP3W3382 68.881 4.575 29.304 0.00 0.00 WT2 +ATOM 27625 H2 TIP3W3382 67.655 4.445 28.425 0.00 0.00 WT2 +ATOM 27626 OH2 TIP3W3384 35.100 10.105 39.826 0.00 0.00 WT2 +ATOM 27627 H1 TIP3W3384 34.227 10.365 39.531 0.00 0.00 WT2 +ATOM 27628 H2 TIP3W3384 35.675 10.808 39.524 0.00 0.00 WT2 +ATOM 27629 OH2 TIP3W3402 68.958 49.947 26.223 0.00 0.00 WT2 +ATOM 27630 H1 TIP3W3402 68.855 49.031 26.478 0.00 0.00 WT2 +ATOM 27631 H2 TIP3W3402 68.130 50.173 25.798 0.00 0.00 WT2 +ATOM 27632 OH2 TIP3W3404 40.354 65.260 44.184 0.00 0.00 WT2 +ATOM 27633 H1 TIP3W3404 39.544 64.978 44.607 0.00 0.00 WT2 +ATOM 27634 H2 TIP3W3404 40.769 65.840 44.823 0.00 0.00 WT2 +ATOM 27635 OH2 TIP3W3424 63.144 3.854 53.667 0.00 0.00 WT2 +ATOM 27636 H1 TIP3W3424 63.244 3.134 54.289 0.00 0.00 WT2 +ATOM 27637 H2 TIP3W3424 62.359 4.318 53.959 0.00 0.00 WT2 +ATOM 27638 OH2 TIP3W3429 29.583 57.419 29.613 0.00 0.00 WT2 +ATOM 27639 H1 TIP3W3429 28.978 58.025 29.184 0.00 0.00 WT2 +ATOM 27640 H2 TIP3W3429 30.418 57.557 29.166 0.00 0.00 WT2 +ATOM 27641 OH2 TIP3W3442 59.900 2.121 26.676 0.00 0.00 WT2 +ATOM 27642 H1 TIP3W3442 59.240 1.950 27.349 0.00 0.00 WT2 +ATOM 27643 H2 TIP3W3442 60.299 2.951 26.936 0.00 0.00 WT2 +ATOM 27644 OH2 TIP3W3443 60.760 5.860 51.732 0.00 0.00 WT2 +ATOM 27645 H1 TIP3W3443 60.741 5.045 52.233 0.00 0.00 WT2 +ATOM 27646 H2 TIP3W3443 61.646 5.899 51.371 0.00 0.00 WT2 +ATOM 27647 OH2 TIP3W3444 35.236 62.473 9.826 0.00 0.00 WT2 +ATOM 27648 H1 TIP3W3444 34.288 62.474 9.693 0.00 0.00 WT2 +ATOM 27649 H2 TIP3W3444 35.407 61.675 10.327 0.00 0.00 WT2 +ATOM 27650 OH2 TIP3W3445 29.902 18.338 65.702 0.00 0.00 WT2 +ATOM 27651 H1 TIP3W3445 29.381 17.604 66.028 0.00 0.00 WT2 +ATOM 27652 H2 TIP3W3445 30.793 17.993 65.644 0.00 0.00 WT2 +ATOM 27653 OH2 TIP3W3446 65.852 68.102 34.847 0.00 0.00 WT2 +ATOM 27654 H1 TIP3W3446 65.094 68.685 34.880 0.00 0.00 WT2 +ATOM 27655 H2 TIP3W3446 66.420 68.407 35.555 0.00 0.00 WT2 +ATOM 27656 OH2 TIP3W3450 35.180 59.599 47.362 0.00 0.00 WT2 +ATOM 27657 H1 TIP3W3450 34.936 60.525 47.362 0.00 0.00 WT2 +ATOM 27658 H2 TIP3W3450 35.874 59.534 46.706 0.00 0.00 WT2 +ATOM 27659 OH2 TIP3W3465 68.629 38.091 2.439 0.00 0.00 WT2 +ATOM 27660 H1 TIP3W3465 69.402 37.845 1.930 0.00 0.00 WT2 +ATOM 27661 H2 TIP3W3465 68.013 38.432 1.791 0.00 0.00 WT2 +ATOM 27662 OH2 TIP3W3466 56.611 20.404 47.482 0.00 0.00 WT2 +ATOM 27663 H1 TIP3W3466 55.659 20.311 47.438 0.00 0.00 WT2 +ATOM 27664 H2 TIP3W3466 56.887 20.483 46.569 0.00 0.00 WT2 +ATOM 27665 OH2 TIP3W3486 59.423 51.276 40.564 0.00 0.00 WT2 +ATOM 27666 H1 TIP3W3486 58.711 51.747 40.132 0.00 0.00 WT2 +ATOM 27667 H2 TIP3W3486 59.192 51.292 41.493 0.00 0.00 WT2 +ATOM 27668 OH2 TIP3W3490 42.737 28.922 65.466 0.00 0.00 WT2 +ATOM 27669 H1 TIP3W3490 43.119 29.596 64.904 0.00 0.00 WT2 +ATOM 27670 H2 TIP3W3490 41.963 29.336 65.847 0.00 0.00 WT2 +ATOM 27671 OH2 TIP3W3492 18.078 51.081 33.871 0.00 0.00 WT2 +ATOM 27672 H1 TIP3W3492 18.932 51.393 33.573 0.00 0.00 WT2 +ATOM 27673 H2 TIP3W3492 18.259 50.230 34.270 0.00 0.00 WT2 +ATOM 27674 OH2 TIP3W3511 49.105 17.711 28.669 0.00 0.00 WT2 +ATOM 27675 H1 TIP3W3511 48.910 18.208 29.464 0.00 0.00 WT2 +ATOM 27676 H2 TIP3W3511 48.542 16.939 28.724 0.00 0.00 WT2 +ATOM 27677 OH2 TIP3W3526 29.481 51.633 31.315 0.00 0.00 WT2 +ATOM 27678 H1 TIP3W3526 28.841 52.298 31.061 0.00 0.00 WT2 +ATOM 27679 H2 TIP3W3526 29.452 51.626 32.272 0.00 0.00 WT2 +ATOM 27680 OH2 TIP3W3533 58.180 18.340 42.361 0.00 0.00 WT2 +ATOM 27681 H1 TIP3W3533 57.804 19.174 42.079 0.00 0.00 WT2 +ATOM 27682 H2 TIP3W3533 57.840 17.700 41.736 0.00 0.00 WT2 +ATOM 27683 OH2 TIP3W3573 40.570 58.696 44.749 0.00 0.00 WT2 +ATOM 27684 H1 TIP3W3573 40.576 58.736 45.705 0.00 0.00 WT2 +ATOM 27685 H2 TIP3W3573 39.986 57.965 44.543 0.00 0.00 WT2 +ATOM 27686 OH2 TIP3W3591 47.761 2.173 13.108 0.00 0.00 WT2 +ATOM 27687 H1 TIP3W3591 47.148 2.868 12.864 0.00 0.00 WT2 +ATOM 27688 H2 TIP3W3591 47.257 1.365 13.012 0.00 0.00 WT2 +ATOM 27689 OH2 TIP3W3593 67.637 46.931 55.504 0.00 0.00 WT2 +ATOM 27690 H1 TIP3W3593 67.539 47.288 54.621 0.00 0.00 WT2 +ATOM 27691 H2 TIP3W3593 68.164 47.580 55.969 0.00 0.00 WT2 +ATOM 27692 OH2 TIP3W3596 53.503 51.635 68.898 0.00 0.00 WT2 +ATOM 27693 H1 TIP3W3596 53.443 50.760 68.514 0.00 0.00 WT2 +ATOM 27694 H2 TIP3W3596 54.373 51.662 69.297 0.00 0.00 WT2 +ATOM 27695 OH2 TIP3W3612 69.858 51.653 39.099 0.00 0.00 WT2 +ATOM 27696 H1 TIP3W3612 70.053 50.757 38.824 0.00 0.00 WT2 +ATOM 27697 H2 TIP3W3612 68.927 51.638 39.321 0.00 0.00 WT2 +ATOM 27698 OH2 TIP3W3636 47.103 16.142 48.057 0.00 0.00 WT2 +ATOM 27699 H1 TIP3W3636 46.655 16.986 48.102 0.00 0.00 WT2 +ATOM 27700 H2 TIP3W3636 46.489 15.568 47.600 0.00 0.00 WT2 +ATOM 27701 OH2 TIP3W3650 51.385 16.129 56.049 0.00 0.00 WT2 +ATOM 27702 H1 TIP3W3650 50.964 15.272 56.110 0.00 0.00 WT2 +ATOM 27703 H2 TIP3W3650 50.683 16.722 55.780 0.00 0.00 WT2 +ATOM 27704 OH2 TIP3W3651 28.343 5.058 27.552 0.00 0.00 WT2 +ATOM 27705 H1 TIP3W3651 27.485 4.761 27.856 0.00 0.00 WT2 +ATOM 27706 H2 TIP3W3651 28.736 5.480 28.316 0.00 0.00 WT2 +ATOM 27707 OH2 TIP3W3674 3.015 35.916 0.517 0.00 0.00 WT2 +ATOM 27708 H1 TIP3W3674 2.082 36.127 0.467 0.00 0.00 WT2 +ATOM 27709 H2 TIP3W3674 3.238 36.034 1.440 0.00 0.00 WT2 +ATOM 27710 OH2 TIP3W3681 43.824 25.819 59.804 0.00 0.00 WT2 +ATOM 27711 H1 TIP3W3681 43.900 25.775 60.757 0.00 0.00 WT2 +ATOM 27712 H2 TIP3W3681 43.481 26.696 59.631 0.00 0.00 WT2 +ATOM 27713 OH2 TIP3W3693 8.025 33.533 68.628 0.00 0.00 WT2 +ATOM 27714 H1 TIP3W3693 8.415 33.163 67.836 0.00 0.00 WT2 +ATOM 27715 H2 TIP3W3693 7.549 34.305 68.323 0.00 0.00 WT2 +ATOM 27716 OH2 TIP3W3718 67.816 24.949 31.953 0.00 0.00 WT2 +ATOM 27717 H1 TIP3W3718 67.820 25.454 32.766 0.00 0.00 WT2 +ATOM 27718 H2 TIP3W3718 68.607 24.413 31.999 0.00 0.00 WT2 +ATOM 27719 OH2 TIP3W3719 3.126 52.544 59.758 0.00 0.00 WT2 +ATOM 27720 H1 TIP3W3719 3.287 51.607 59.871 0.00 0.00 WT2 +ATOM 27721 H2 TIP3W3719 3.925 52.877 59.349 0.00 0.00 WT2 +ATOM 27722 OH2 TIP3W3737 56.627 29.139 58.315 0.00 0.00 WT2 +ATOM 27723 H1 TIP3W3737 56.872 29.202 59.239 0.00 0.00 WT2 +ATOM 27724 H2 TIP3W3737 57.293 29.651 57.856 0.00 0.00 WT2 +ATOM 27725 OH2 TIP3W3757 62.471 28.727 25.898 0.00 0.00 WT2 +ATOM 27726 H1 TIP3W3757 62.597 27.778 25.892 0.00 0.00 WT2 +ATOM 27727 H2 TIP3W3757 62.794 29.017 25.045 0.00 0.00 WT2 +ATOM 27728 OH2 TIP3W3758 4.050 11.876 5.011 0.00 0.00 WT2 +ATOM 27729 H1 TIP3W3758 3.249 11.375 4.856 0.00 0.00 WT2 +ATOM 27730 H2 TIP3W3758 4.004 12.602 4.389 0.00 0.00 WT2 +ATOM 27731 OH2 TIP3W3762 59.638 20.166 59.042 0.00 0.00 WT2 +ATOM 27732 H1 TIP3W3762 59.413 19.410 59.583 0.00 0.00 WT2 +ATOM 27733 H2 TIP3W3762 59.048 20.107 58.290 0.00 0.00 WT2 +ATOM 27734 OH2 TIP3W3776 32.175 27.334 66.273 0.00 0.00 WT2 +ATOM 27735 H1 TIP3W3776 31.289 27.695 66.314 0.00 0.00 WT2 +ATOM 27736 H2 TIP3W3776 32.075 26.421 66.544 0.00 0.00 WT2 +ATOM 27737 OH2 TIP3W3779 10.082 60.362 20.630 0.00 0.00 WT2 +ATOM 27738 H1 TIP3W3779 9.323 60.946 20.612 0.00 0.00 WT2 +ATOM 27739 H2 TIP3W3779 9.771 59.551 20.226 0.00 0.00 WT2 +ATOM 27740 OH2 TIP3W3785 63.168 45.223 0.950 0.00 0.00 WT2 +ATOM 27741 H1 TIP3W3785 62.340 45.478 0.543 0.00 0.00 WT2 +ATOM 27742 H2 TIP3W3785 63.497 46.029 1.349 0.00 0.00 WT2 +ATOM 27743 OH2 TIP3W3798 35.646 2.958 0.212 0.00 0.00 WT2 +ATOM 27744 H1 TIP3W3798 34.839 2.543 0.518 0.00 0.00 WT2 +ATOM 27745 H2 TIP3W3798 35.468 3.897 0.264 0.00 0.00 WT2 +ATOM 27746 OH2 TIP3W3801 2.794 46.681 45.817 0.00 0.00 WT2 +ATOM 27747 H1 TIP3W3801 2.429 46.737 46.700 0.00 0.00 WT2 +ATOM 27748 H2 TIP3W3801 3.531 47.292 45.823 0.00 0.00 WT2 +ATOM 27749 OH2 TIP3W3805 68.606 40.673 39.838 0.00 0.00 WT2 +ATOM 27750 H1 TIP3W3805 69.398 40.189 40.073 0.00 0.00 WT2 +ATOM 27751 H2 TIP3W3805 68.213 40.912 40.678 0.00 0.00 WT2 +ATOM 27752 OH2 TIP3W3823 59.433 48.765 51.544 0.00 0.00 WT2 +ATOM 27753 H1 TIP3W3823 59.841 47.950 51.252 0.00 0.00 WT2 +ATOM 27754 H2 TIP3W3823 58.730 48.921 50.914 0.00 0.00 WT2 +ATOM 27755 OH2 TIP3W3826 61.155 53.591 18.258 0.00 0.00 WT2 +ATOM 27756 H1 TIP3W3826 62.109 53.518 18.290 0.00 0.00 WT2 +ATOM 27757 H2 TIP3W3826 60.981 54.522 18.393 0.00 0.00 WT2 +ATOM 27758 OH2 TIP3W3842 38.992 66.068 11.165 0.00 0.00 WT2 +ATOM 27759 H1 TIP3W3842 38.500 66.659 10.595 0.00 0.00 WT2 +ATOM 27760 H2 TIP3W3842 39.804 66.538 11.354 0.00 0.00 WT2 +ATOM 27761 OH2 TIP3W3846 61.456 60.852 28.571 0.00 0.00 WT2 +ATOM 27762 H1 TIP3W3846 61.930 60.187 28.071 0.00 0.00 WT2 +ATOM 27763 H2 TIP3W3846 61.687 61.679 28.149 0.00 0.00 WT2 +ATOM 27764 OH2 TIP3W3863 53.756 7.627 25.333 0.00 0.00 WT2 +ATOM 27765 H1 TIP3W3863 54.219 8.452 25.186 0.00 0.00 WT2 +ATOM 27766 H2 TIP3W3863 53.020 7.653 24.722 0.00 0.00 WT2 +ATOM 27767 OH2 TIP3W3865 24.290 38.232 29.929 0.00 0.00 WT2 +ATOM 27768 H1 TIP3W3865 24.015 39.113 29.676 0.00 0.00 WT2 +ATOM 27769 H2 TIP3W3865 25.206 38.179 29.656 0.00 0.00 WT2 +ATOM 27770 OH2 TIP3W3868 32.293 67.306 32.885 0.00 0.00 WT2 +ATOM 27771 H1 TIP3W3868 33.149 67.628 32.602 0.00 0.00 WT2 +ATOM 27772 H2 TIP3W3868 32.131 66.540 32.334 0.00 0.00 WT2 +ATOM 27773 OH2 TIP3W3882 20.750 49.804 27.715 0.00 0.00 WT2 +ATOM 27774 H1 TIP3W3882 20.487 48.887 27.634 0.00 0.00 WT2 +ATOM 27775 H2 TIP3W3882 20.825 50.112 26.812 0.00 0.00 WT2 +ATOM 27776 OH2 TIP3W3885 23.291 49.898 70.074 0.00 0.00 WT2 +ATOM 27777 H1 TIP3W3885 23.355 49.330 69.306 0.00 0.00 WT2 +ATOM 27778 H2 TIP3W3885 23.657 50.734 69.785 0.00 0.00 WT2 +ATOM 27779 OH2 TIP3W3886 27.770 22.088 5.569 0.00 0.00 WT2 +ATOM 27780 H1 TIP3W3886 28.643 22.479 5.535 0.00 0.00 WT2 +ATOM 27781 H2 TIP3W3886 27.248 22.616 4.965 0.00 0.00 WT2 +ATOM 27782 OH2 TIP3W3889 33.404 50.944 41.692 0.00 0.00 WT2 +ATOM 27783 H1 TIP3W3889 33.450 50.417 42.491 0.00 0.00 WT2 +ATOM 27784 H2 TIP3W3889 32.813 50.457 41.118 0.00 0.00 WT2 +ATOM 27785 OH2 TIP3W3927 19.824 70.047 33.653 0.00 0.00 WT2 +ATOM 27786 H1 TIP3W3927 19.701 69.295 34.233 0.00 0.00 WT2 +ATOM 27787 H2 TIP3W3927 20.182 69.672 32.848 0.00 0.00 WT2 +ATOM 27788 OH2 TIP3W3949 11.950 3.200 14.435 0.00 0.00 WT2 +ATOM 27789 H1 TIP3W3949 11.694 3.121 15.354 0.00 0.00 WT2 +ATOM 27790 H2 TIP3W3949 11.138 3.059 13.947 0.00 0.00 WT2 +ATOM 27791 OH2 TIP3W3986 33.553 41.600 68.040 0.00 0.00 WT2 +ATOM 27792 H1 TIP3W3986 34.264 41.846 68.632 0.00 0.00 WT2 +ATOM 27793 H2 TIP3W3986 32.774 42.006 68.419 0.00 0.00 WT2 +ATOM 27794 OH2 TIP3W3994 18.542 46.725 65.826 0.00 0.00 WT2 +ATOM 27795 H1 TIP3W3994 18.867 46.154 66.522 0.00 0.00 WT2 +ATOM 27796 H2 TIP3W3994 17.999 47.370 66.279 0.00 0.00 WT2 +ATOM 27797 OH2 TIP3W3996 1.102 53.884 65.484 0.00 0.00 WT2 +ATOM 27798 H1 TIP3W3996 1.667 54.641 65.330 0.00 0.00 WT2 +ATOM 27799 H2 TIP3W3996 1.243 53.662 66.404 0.00 0.00 WT2 +ATOM 27800 OH2 TIP3W4011 20.251 16.905 15.724 0.00 0.00 WT2 +ATOM 27801 H1 TIP3W4011 21.165 17.191 15.713 0.00 0.00 WT2 +ATOM 27802 H2 TIP3W4011 20.216 16.188 15.091 0.00 0.00 WT2 +ATOM 27803 OH2 TIP3W4012 58.913 35.515 13.071 0.00 0.00 WT2 +ATOM 27804 H1 TIP3W4012 58.174 35.773 12.520 0.00 0.00 WT2 +ATOM 27805 H2 TIP3W4012 59.261 34.728 12.653 0.00 0.00 WT2 +ATOM 27806 OH2 TIP3W4029 38.449 32.726 58.011 0.00 0.00 WT2 +ATOM 27807 H1 TIP3W4029 38.489 32.373 58.900 0.00 0.00 WT2 +ATOM 27808 H2 TIP3W4029 37.762 33.392 58.047 0.00 0.00 WT2 +ATOM 27809 OH2 TIP3W4033 62.625 40.879 28.425 0.00 0.00 WT2 +ATOM 27810 H1 TIP3W4033 62.805 41.025 29.354 0.00 0.00 WT2 +ATOM 27811 H2 TIP3W4033 62.263 39.993 28.387 0.00 0.00 WT2 +ATOM 27812 OH2 TIP3W4037 37.287 10.160 36.874 0.00 0.00 WT2 +ATOM 27813 H1 TIP3W4037 36.767 9.685 36.226 0.00 0.00 WT2 +ATOM 27814 H2 TIP3W4037 36.668 10.765 37.282 0.00 0.00 WT2 +ATOM 27815 OH2 TIP3W4055 69.505 2.504 33.184 0.00 0.00 WT2 +ATOM 27816 H1 TIP3W4055 68.682 2.273 32.753 0.00 0.00 WT2 +ATOM 27817 H2 TIP3W4055 70.055 2.851 32.482 0.00 0.00 WT2 +ATOM 27818 OH2 TIP3W4058 42.601 22.826 9.264 0.00 0.00 WT2 +ATOM 27819 H1 TIP3W4058 42.864 23.606 9.752 0.00 0.00 WT2 +ATOM 27820 H2 TIP3W4058 43.425 22.432 8.978 0.00 0.00 WT2 +ATOM 27821 OH2 TIP3W4093 3.291 53.971 6.752 0.00 0.00 WT2 +ATOM 27822 H1 TIP3W4093 3.273 54.812 7.208 0.00 0.00 WT2 +ATOM 27823 H2 TIP3W4093 3.418 53.324 7.447 0.00 0.00 WT2 +ATOM 27824 OH2 TIP3W4094 64.197 54.419 26.916 0.00 0.00 WT2 +ATOM 27825 H1 TIP3W4094 64.743 53.816 26.412 0.00 0.00 WT2 +ATOM 27826 H2 TIP3W4094 64.729 54.642 27.680 0.00 0.00 WT2 +ATOM 27827 OH2 TIP3W4097 67.584 66.127 58.872 0.00 0.00 WT2 +ATOM 27828 H1 TIP3W4097 67.096 66.302 59.677 0.00 0.00 WT2 +ATOM 27829 H2 TIP3W4097 67.726 66.991 58.485 0.00 0.00 WT2 +ATOM 27830 OH2 TIP3W4138 60.295 6.615 43.176 0.00 0.00 WT2 +ATOM 27831 H1 TIP3W4138 60.937 7.043 43.742 0.00 0.00 WT2 +ATOM 27832 H2 TIP3W4138 59.477 7.083 43.345 0.00 0.00 WT2 +ATOM 27833 OH2 TIP3W4142 43.634 54.096 42.510 0.00 0.00 WT2 +ATOM 27834 H1 TIP3W4142 43.439 53.453 43.191 0.00 0.00 WT2 +ATOM 27835 H2 TIP3W4142 43.851 54.895 42.991 0.00 0.00 WT2 +ATOM 27836 OH2 TIP3W4157 67.996 58.717 64.694 0.00 0.00 WT2 +ATOM 27837 H1 TIP3W4157 68.633 59.049 65.327 0.00 0.00 WT2 +ATOM 27838 H2 TIP3W4157 67.958 57.776 64.862 0.00 0.00 WT2 +ATOM 27839 OH2 TIP3W4158 54.502 35.546 47.413 0.00 0.00 WT2 +ATOM 27840 H1 TIP3W4158 54.602 35.327 46.486 0.00 0.00 WT2 +ATOM 27841 H2 TIP3W4158 54.479 34.699 47.859 0.00 0.00 WT2 +ATOM 27842 OH2 TIP3W4161 69.565 33.234 14.695 0.00 0.00 WT2 +ATOM 27843 H1 TIP3W4161 69.309 34.147 14.828 0.00 0.00 WT2 +ATOM 27844 H2 TIP3W4161 69.721 32.898 15.578 0.00 0.00 WT2 +ATOM 27845 OH2 TIP3W4179 47.901 30.320 6.256 0.00 0.00 WT2 +ATOM 27846 H1 TIP3W4179 48.496 29.907 6.882 0.00 0.00 WT2 +ATOM 27847 H2 TIP3W4179 48.472 30.839 5.689 0.00 0.00 WT2 +ATOM 27848 OH2 TIP3W4181 19.456 39.801 54.395 0.00 0.00 WT2 +ATOM 27849 H1 TIP3W4181 19.239 40.445 53.721 0.00 0.00 WT2 +ATOM 27850 H2 TIP3W4181 19.705 40.326 55.156 0.00 0.00 WT2 +ATOM 27851 OH2 TIP3W4184 64.561 47.432 65.827 0.00 0.00 WT2 +ATOM 27852 H1 TIP3W4184 64.479 48.368 65.642 0.00 0.00 WT2 +ATOM 27853 H2 TIP3W4184 64.826 47.391 66.746 0.00 0.00 WT2 +ATOM 27854 OH2 TIP3W4198 1.224 37.413 38.586 0.00 0.00 WT2 +ATOM 27855 H1 TIP3W4198 0.563 37.125 37.957 0.00 0.00 WT2 +ATOM 27856 H2 TIP3W4198 0.873 38.227 38.948 0.00 0.00 WT2 +ATOM 27857 OH2 TIP3W4200 58.280 39.887 53.893 0.00 0.00 WT2 +ATOM 27858 H1 TIP3W4200 58.182 39.173 53.264 0.00 0.00 WT2 +ATOM 27859 H2 TIP3W4200 58.947 39.578 54.506 0.00 0.00 WT2 +ATOM 27860 OH2 TIP3W4201 8.427 54.138 46.405 0.00 0.00 WT2 +ATOM 27861 H1 TIP3W4201 9.233 54.631 46.253 0.00 0.00 WT2 +ATOM 27862 H2 TIP3W4201 8.312 54.152 47.355 0.00 0.00 WT2 +ATOM 27863 OH2 TIP3W4224 56.342 32.975 63.789 0.00 0.00 WT2 +ATOM 27864 H1 TIP3W4224 56.588 33.058 64.710 0.00 0.00 WT2 +ATOM 27865 H2 TIP3W4224 55.394 32.844 63.805 0.00 0.00 WT2 +ATOM 27866 OH2 TIP3W4244 69.357 33.314 30.485 0.00 0.00 WT2 +ATOM 27867 H1 TIP3W4244 69.814 34.154 30.443 0.00 0.00 WT2 +ATOM 27868 H2 TIP3W4244 69.897 32.720 29.964 0.00 0.00 WT2 +ATOM 27869 OH2 TIP3W4246 56.241 39.466 47.119 0.00 0.00 WT2 +ATOM 27870 H1 TIP3W4246 55.445 38.993 47.360 0.00 0.00 WT2 +ATOM 27871 H2 TIP3W4246 56.414 39.199 46.216 0.00 0.00 WT2 +ATOM 27872 OH2 TIP3W4262 23.700 5.726 68.383 0.00 0.00 WT2 +ATOM 27873 H1 TIP3W4262 22.912 5.181 68.383 0.00 0.00 WT2 +ATOM 27874 H2 TIP3W4262 24.236 5.371 69.092 0.00 0.00 WT2 +ATOM 27875 OH2 TIP3W4264 38.786 16.339 55.381 0.00 0.00 WT2 +ATOM 27876 H1 TIP3W4264 39.014 16.940 54.672 0.00 0.00 WT2 +ATOM 27877 H2 TIP3W4264 39.626 15.989 55.677 0.00 0.00 WT2 +ATOM 27878 OH2 TIP3W4267 53.301 64.218 57.631 0.00 0.00 WT2 +ATOM 27879 H1 TIP3W4267 52.584 63.833 57.127 0.00 0.00 WT2 +ATOM 27880 H2 TIP3W4267 52.981 64.231 58.533 0.00 0.00 WT2 +ATOM 27881 OH2 TIP3W4282 10.773 59.622 69.913 0.00 0.00 WT2 +ATOM 27882 H1 TIP3W4282 11.485 59.636 70.552 0.00 0.00 WT2 +ATOM 27883 H2 TIP3W4282 10.619 58.692 69.744 0.00 0.00 WT2 +ATOM 27884 OH2 TIP3W4283 62.011 50.947 54.546 0.00 0.00 WT2 +ATOM 27885 H1 TIP3W4283 61.126 51.303 54.624 0.00 0.00 WT2 +ATOM 27886 H2 TIP3W4283 61.880 50.033 54.293 0.00 0.00 WT2 +ATOM 27887 OH2 TIP3W4289 67.546 4.308 9.510 0.00 0.00 WT2 +ATOM 27888 H1 TIP3W4289 67.101 4.764 8.795 0.00 0.00 WT2 +ATOM 27889 H2 TIP3W4289 66.838 3.933 10.033 0.00 0.00 WT2 +ATOM 27890 OH2 TIP3W4306 14.128 22.391 9.907 0.00 0.00 WT2 +ATOM 27891 H1 TIP3W4306 14.909 22.476 10.453 0.00 0.00 WT2 +ATOM 27892 H2 TIP3W4306 14.146 23.162 9.339 0.00 0.00 WT2 +ATOM 27893 OH2 TIP3W4307 30.633 9.976 36.011 0.00 0.00 WT2 +ATOM 27894 H1 TIP3W4307 30.998 9.204 36.444 0.00 0.00 WT2 +ATOM 27895 H2 TIP3W4307 29.717 9.750 35.849 0.00 0.00 WT2 +ATOM 27896 OH2 TIP3W4308 38.385 17.747 68.203 0.00 0.00 WT2 +ATOM 27897 H1 TIP3W4308 37.511 18.139 68.221 0.00 0.00 WT2 +ATOM 27898 H2 TIP3W4308 38.758 17.955 69.059 0.00 0.00 WT2 +ATOM 27899 OH2 TIP3W4309 4.435 26.912 32.274 0.00 0.00 WT2 +ATOM 27900 H1 TIP3W4309 4.923 26.313 32.839 0.00 0.00 WT2 +ATOM 27901 H2 TIP3W4309 3.875 27.405 32.873 0.00 0.00 WT2 +ATOM 27902 OH2 TIP3W4321 45.404 26.579 15.908 0.00 0.00 WT2 +ATOM 27903 H1 TIP3W4321 45.579 27.227 16.591 0.00 0.00 WT2 +ATOM 27904 H2 TIP3W4321 45.777 26.962 15.113 0.00 0.00 WT2 +ATOM 27905 OH2 TIP3W4328 62.799 11.791 43.217 0.00 0.00 WT2 +ATOM 27906 H1 TIP3W4328 61.873 12.023 43.155 0.00 0.00 WT2 +ATOM 27907 H2 TIP3W4328 63.148 12.373 43.892 0.00 0.00 WT2 +ATOM 27908 OH2 TIP3W4330 56.129 39.729 63.305 0.00 0.00 WT2 +ATOM 27909 H1 TIP3W4330 55.893 40.093 62.452 0.00 0.00 WT2 +ATOM 27910 H2 TIP3W4330 55.883 40.408 63.932 0.00 0.00 WT2 +ATOM 27911 OH2 TIP3W4363 63.280 48.778 12.573 0.00 0.00 WT2 +ATOM 27912 H1 TIP3W4363 62.564 48.627 13.190 0.00 0.00 WT2 +ATOM 27913 H2 TIP3W4363 64.063 48.479 13.036 0.00 0.00 WT2 +ATOM 27914 OH2 TIP3W4372 8.571 24.389 13.152 0.00 0.00 WT2 +ATOM 27915 H1 TIP3W4372 8.272 24.319 14.058 0.00 0.00 WT2 +ATOM 27916 H2 TIP3W4372 9.457 24.744 13.218 0.00 0.00 WT2 +ATOM 27917 OH2 TIP3W4387 45.783 55.674 52.304 0.00 0.00 WT2 +ATOM 27918 H1 TIP3W4387 46.412 55.316 52.930 0.00 0.00 WT2 +ATOM 27919 H2 TIP3W4387 45.302 54.912 51.983 0.00 0.00 WT2 +ATOM 27920 OH2 TIP3W4392 68.156 25.783 34.627 0.00 0.00 WT2 +ATOM 27921 H1 TIP3W4392 68.690 25.029 34.876 0.00 0.00 WT2 +ATOM 27922 H2 TIP3W4392 68.639 26.539 34.962 0.00 0.00 WT2 +ATOM 27923 OH2 TIP3W4411 19.692 47.109 27.680 0.00 0.00 WT2 +ATOM 27924 H1 TIP3W4411 19.793 46.162 27.587 0.00 0.00 WT2 +ATOM 27925 H2 TIP3W4411 19.360 47.230 28.569 0.00 0.00 WT2 +ATOM 27926 OH2 TIP3W4414 1.934 64.215 28.692 0.00 0.00 WT2 +ATOM 27927 H1 TIP3W4414 1.124 64.318 29.191 0.00 0.00 WT2 +ATOM 27928 H2 TIP3W4414 2.469 64.968 28.945 0.00 0.00 WT2 +ATOM 27929 OH2 TIP3W4437 8.894 47.262 22.269 0.00 0.00 WT2 +ATOM 27930 H1 TIP3W4437 9.489 47.573 22.950 0.00 0.00 WT2 +ATOM 27931 H2 TIP3W4437 8.083 47.056 22.734 0.00 0.00 WT2 +ATOM 27932 OH2 TIP3W4452 3.273 50.383 8.013 0.00 0.00 WT2 +ATOM 27933 H1 TIP3W4452 4.145 50.053 8.231 0.00 0.00 WT2 +ATOM 27934 H2 TIP3W4452 2.784 49.608 7.738 0.00 0.00 WT2 +ATOM 27935 OH2 TIP3W4455 9.029 56.203 36.737 0.00 0.00 WT2 +ATOM 27936 H1 TIP3W4455 8.121 56.421 36.526 0.00 0.00 WT2 +ATOM 27937 H2 TIP3W4455 9.102 56.367 37.678 0.00 0.00 WT2 +ATOM 27938 OH2 TIP3W4473 23.747 29.607 28.850 0.00 0.00 WT2 +ATOM 27939 H1 TIP3W4473 24.679 29.763 28.694 0.00 0.00 WT2 +ATOM 27940 H2 TIP3W4473 23.720 29.133 29.681 0.00 0.00 WT2 +ATOM 27941 OH2 TIP3W4477 67.004 55.266 16.686 0.00 0.00 WT2 +ATOM 27942 H1 TIP3W4477 66.938 54.388 17.060 0.00 0.00 WT2 +ATOM 27943 H2 TIP3W4477 66.890 55.135 15.745 0.00 0.00 WT2 +ATOM 27944 OH2 TIP3W4478 46.815 16.656 26.152 0.00 0.00 WT2 +ATOM 27945 H1 TIP3W4478 47.375 15.984 26.542 0.00 0.00 WT2 +ATOM 27946 H2 TIP3W4478 47.090 17.470 26.573 0.00 0.00 WT2 +ATOM 27947 OH2 TIP3W4492 20.640 66.320 40.152 0.00 0.00 WT2 +ATOM 27948 H1 TIP3W4492 20.278 66.138 39.285 0.00 0.00 WT2 +ATOM 27949 H2 TIP3W4492 21.459 65.825 40.179 0.00 0.00 WT2 +ATOM 27950 OH2 TIP3W4500 18.373 17.556 13.684 0.00 0.00 WT2 +ATOM 27951 H1 TIP3W4500 18.497 16.608 13.647 0.00 0.00 WT2 +ATOM 27952 H2 TIP3W4500 18.543 17.786 14.597 0.00 0.00 WT2 +ATOM 27953 OH2 TIP3W4513 55.572 8.371 67.974 0.00 0.00 WT2 +ATOM 27954 H1 TIP3W4513 56.170 9.017 68.351 0.00 0.00 WT2 +ATOM 27955 H2 TIP3W4513 56.056 7.546 68.012 0.00 0.00 WT2 +ATOM 27956 OH2 TIP3W4519 46.008 35.078 5.289 0.00 0.00 WT2 +ATOM 27957 H1 TIP3W4519 46.088 34.132 5.170 0.00 0.00 WT2 +ATOM 27958 H2 TIP3W4519 45.081 35.219 5.480 0.00 0.00 WT2 +ATOM 27959 OH2 TIP3W4553 20.356 63.253 60.322 0.00 0.00 WT2 +ATOM 27960 H1 TIP3W4553 19.442 62.978 60.384 0.00 0.00 WT2 +ATOM 27961 H2 TIP3W4553 20.386 64.095 60.776 0.00 0.00 WT2 +ATOM 27962 OH2 TIP3W4558 53.558 47.640 43.990 0.00 0.00 WT2 +ATOM 27963 H1 TIP3W4558 54.507 47.645 43.869 0.00 0.00 WT2 +ATOM 27964 H2 TIP3W4558 53.401 48.287 44.678 0.00 0.00 WT2 +ATOM 27965 OH2 TIP3W4561 3.986 54.133 44.133 0.00 0.00 WT2 +ATOM 27966 H1 TIP3W4561 3.116 53.780 44.319 0.00 0.00 WT2 +ATOM 27967 H2 TIP3W4561 4.335 54.376 44.991 0.00 0.00 WT2 +ATOM 27968 OH2 TIP3W4582 69.591 5.800 26.299 0.00 0.00 WT2 +ATOM 27969 H1 TIP3W4582 70.399 5.297 26.403 0.00 0.00 WT2 +ATOM 27970 H2 TIP3W4582 68.993 5.429 26.947 0.00 0.00 WT2 +ATOM 27971 OH2 TIP3W4599 29.408 66.365 33.132 0.00 0.00 WT2 +ATOM 27972 H1 TIP3W4599 28.578 66.591 33.551 0.00 0.00 WT2 +ATOM 27973 H2 TIP3W4599 29.592 65.473 33.429 0.00 0.00 WT2 +ATOM 27974 OH2 TIP3W4600 30.146 3.020 40.555 0.00 0.00 WT2 +ATOM 27975 H1 TIP3W4600 29.940 2.122 40.296 0.00 0.00 WT2 +ATOM 27976 H2 TIP3W4600 31.053 2.981 40.857 0.00 0.00 WT2 +ATOM 27977 OH2 TIP3W4622 27.895 16.247 37.766 0.00 0.00 WT2 +ATOM 27978 H1 TIP3W4622 27.180 15.612 37.716 0.00 0.00 WT2 +ATOM 27979 H2 TIP3W4622 28.595 15.784 38.228 0.00 0.00 WT2 +ATOM 27980 OH2 TIP3W4629 6.171 4.336 8.251 0.00 0.00 WT2 +ATOM 27981 H1 TIP3W4629 5.511 4.962 7.956 0.00 0.00 WT2 +ATOM 27982 H2 TIP3W4629 6.840 4.352 7.566 0.00 0.00 WT2 +ATOM 27983 OH2 TIP3W4641 43.201 60.533 60.361 0.00 0.00 WT2 +ATOM 27984 H1 TIP3W4641 44.083 60.898 60.427 0.00 0.00 WT2 +ATOM 27985 H2 TIP3W4641 42.658 61.121 60.887 0.00 0.00 WT2 +ATOM 27986 OH2 TIP3W4643 29.002 47.811 21.555 0.00 0.00 WT2 +ATOM 27987 H1 TIP3W4643 29.312 48.576 22.042 0.00 0.00 WT2 +ATOM 27988 H2 TIP3W4643 29.050 47.091 22.184 0.00 0.00 WT2 +ATOM 27989 OH2 TIP3W4661 25.366 45.482 29.367 0.00 0.00 WT2 +ATOM 27990 H1 TIP3W4661 26.149 45.346 29.900 0.00 0.00 WT2 +ATOM 27991 H2 TIP3W4661 25.633 45.237 28.481 0.00 0.00 WT2 +ATOM 27992 OH2 TIP3W4664 51.871 4.123 6.843 0.00 0.00 WT2 +ATOM 27993 H1 TIP3W4664 51.487 4.696 6.179 0.00 0.00 WT2 +ATOM 27994 H2 TIP3W4664 52.195 3.368 6.351 0.00 0.00 WT2 +ATOM 27995 OH2 TIP3W4705 3.792 15.400 8.323 0.00 0.00 WT2 +ATOM 27996 H1 TIP3W4705 4.241 15.248 9.154 0.00 0.00 WT2 +ATOM 27997 H2 TIP3W4705 4.269 14.863 7.690 0.00 0.00 WT2 +ATOM 27998 OH2 TIP3W4729 19.929 13.088 37.468 0.00 0.00 WT2 +ATOM 27999 H1 TIP3W4729 20.187 12.176 37.605 0.00 0.00 WT2 +ATOM 28000 H2 TIP3W4729 19.985 13.213 36.521 0.00 0.00 WT2 +ATOM 28001 OH2 TIP3W4767 38.239 45.265 69.970 0.00 0.00 WT2 +ATOM 28002 H1 TIP3W4767 38.758 44.541 70.321 0.00 0.00 WT2 +ATOM 28003 H2 TIP3W4767 38.781 45.633 69.272 0.00 0.00 WT2 +ATOM 28004 OH2 TIP3W4787 33.203 7.085 53.819 0.00 0.00 WT2 +ATOM 28005 H1 TIP3W4787 33.391 6.857 54.729 0.00 0.00 WT2 +ATOM 28006 H2 TIP3W4787 32.747 6.320 53.469 0.00 0.00 WT2 +ATOM 28007 OH2 TIP3W4788 39.804 47.273 4.211 0.00 0.00 WT2 +ATOM 28008 H1 TIP3W4788 39.253 48.035 4.392 0.00 0.00 WT2 +ATOM 28009 H2 TIP3W4788 39.643 46.680 4.945 0.00 0.00 WT2 +ATOM 28010 OH2 TIP3W4806 38.328 14.027 61.279 0.00 0.00 WT2 +ATOM 28011 H1 TIP3W4806 38.603 14.679 61.924 0.00 0.00 WT2 +ATOM 28012 H2 TIP3W4806 38.306 14.504 60.449 0.00 0.00 WT2 +ATOM 28013 OH2 TIP3W4808 60.264 67.140 57.227 0.00 0.00 WT2 +ATOM 28014 H1 TIP3W4808 59.307 67.125 57.251 0.00 0.00 WT2 +ATOM 28015 H2 TIP3W4808 60.476 67.746 56.516 0.00 0.00 WT2 +ATOM 28016 OH2 TIP3W4809 1.612 0.914 54.267 0.00 0.00 WT2 +ATOM 28017 H1 TIP3W4809 1.322 0.053 54.568 0.00 0.00 WT2 +ATOM 28018 H2 TIP3W4809 2.501 0.767 53.943 0.00 0.00 WT2 +ATOM 28019 OH2 TIP3W4812 69.257 53.270 51.956 0.00 0.00 WT2 +ATOM 28020 H1 TIP3W4812 69.261 52.387 51.587 0.00 0.00 WT2 +ATOM 28021 H2 TIP3W4812 68.509 53.700 51.543 0.00 0.00 WT2 +ATOM 28022 OH2 TIP3W4833 2.698 29.619 42.663 0.00 0.00 WT2 +ATOM 28023 H1 TIP3W4833 1.967 29.050 42.905 0.00 0.00 WT2 +ATOM 28024 H2 TIP3W4833 3.234 29.085 42.076 0.00 0.00 WT2 +ATOM 28025 OH2 TIP3W4834 62.575 52.477 41.350 0.00 0.00 WT2 +ATOM 28026 H1 TIP3W4834 62.335 52.742 42.238 0.00 0.00 WT2 +ATOM 28027 H2 TIP3W4834 62.861 53.287 40.928 0.00 0.00 WT2 +ATOM 28028 OH2 TIP3W4836 60.654 25.766 19.185 0.00 0.00 WT2 +ATOM 28029 H1 TIP3W4836 60.029 26.299 18.695 0.00 0.00 WT2 +ATOM 28030 H2 TIP3W4836 61.394 25.653 18.588 0.00 0.00 WT2 +ATOM 28031 OH2 TIP3W4851 29.012 41.730 26.995 0.00 0.00 WT2 +ATOM 28032 H1 TIP3W4851 29.834 41.639 26.513 0.00 0.00 WT2 +ATOM 28033 H2 TIP3W4851 28.345 41.388 26.400 0.00 0.00 WT2 +ATOM 28034 OH2 TIP3W4852 62.984 53.278 24.088 0.00 0.00 WT2 +ATOM 28035 H1 TIP3W4852 62.478 53.583 23.335 0.00 0.00 WT2 +ATOM 28036 H2 TIP3W4852 62.330 52.913 24.684 0.00 0.00 WT2 +ATOM 28037 OH2 TIP3W4853 38.844 22.141 18.886 0.00 0.00 WT2 +ATOM 28038 H1 TIP3W4853 38.975 23.087 18.951 0.00 0.00 WT2 +ATOM 28039 H2 TIP3W4853 37.973 21.993 19.253 0.00 0.00 WT2 +ATOM 28040 OH2 TIP3W4872 18.928 24.694 59.808 0.00 0.00 WT2 +ATOM 28041 H1 TIP3W4872 19.791 24.363 60.058 0.00 0.00 WT2 +ATOM 28042 H2 TIP3W4872 18.555 24.002 59.262 0.00 0.00 WT2 +ATOM 28043 OH2 TIP3W4890 4.374 1.428 48.781 0.00 0.00 WT2 +ATOM 28044 H1 TIP3W4890 5.185 1.601 48.303 0.00 0.00 WT2 +ATOM 28045 H2 TIP3W4890 4.638 0.859 49.504 0.00 0.00 WT2 +ATOM 28046 OH2 TIP3W4914 55.899 26.748 40.302 0.00 0.00 WT2 +ATOM 28047 H1 TIP3W4914 55.760 26.694 41.247 0.00 0.00 WT2 +ATOM 28048 H2 TIP3W4914 56.737 27.201 40.208 0.00 0.00 WT2 +ATOM 28049 OH2 TIP3W4916 23.011 22.729 2.852 0.00 0.00 WT2 +ATOM 28050 H1 TIP3W4916 22.655 21.863 2.651 0.00 0.00 WT2 +ATOM 28051 H2 TIP3W4916 23.899 22.711 2.497 0.00 0.00 WT2 +ATOM 28052 OH2 TIP3W4934 1.996 56.356 58.857 0.00 0.00 WT2 +ATOM 28053 H1 TIP3W4934 2.912 56.536 58.647 0.00 0.00 WT2 +ATOM 28054 H2 TIP3W4934 1.787 55.565 58.360 0.00 0.00 WT2 +ATOM 28055 OH2 TIP3W4937 61.629 41.752 65.820 0.00 0.00 WT2 +ATOM 28056 H1 TIP3W4937 61.912 42.421 66.443 0.00 0.00 WT2 +ATOM 28057 H2 TIP3W4937 61.605 42.204 64.977 0.00 0.00 WT2 +ATOM 28058 OH2 TIP3W4956 21.163 13.940 61.329 0.00 0.00 WT2 +ATOM 28059 H1 TIP3W4956 20.909 14.745 61.779 0.00 0.00 WT2 +ATOM 28060 H2 TIP3W4956 20.909 13.238 61.929 0.00 0.00 WT2 +ATOM 28061 OH2 TIP3W4980 19.842 24.859 17.732 0.00 0.00 WT2 +ATOM 28062 H1 TIP3W4980 19.957 25.550 17.080 0.00 0.00 WT2 +ATOM 28063 H2 TIP3W4980 19.659 24.072 17.218 0.00 0.00 WT2 +ATOM 28064 OH2 TIP3W4996 69.447 67.835 57.115 0.00 0.00 WT2 +ATOM 28065 H1 TIP3W4996 69.939 68.381 56.502 0.00 0.00 WT2 +ATOM 28066 H2 TIP3W4996 70.109 67.493 57.717 0.00 0.00 WT2 +ATOM 28067 OH2 TIP3W4998 1.019 24.151 26.161 0.00 0.00 WT2 +ATOM 28068 H1 TIP3W4998 0.819 24.929 26.682 0.00 0.00 WT2 +ATOM 28069 H2 TIP3W4998 0.737 24.376 25.275 0.00 0.00 WT2 +ATOM 28070 OH2 TIP3W5019 3.617 49.872 52.685 0.00 0.00 WT2 +ATOM 28071 H1 TIP3W5019 3.140 49.418 53.380 0.00 0.00 WT2 +ATOM 28072 H2 TIP3W5019 3.063 49.774 51.911 0.00 0.00 WT2 +ATOM 28073 OH2 TIP3W5040 67.474 68.716 32.312 0.00 0.00 WT2 +ATOM 28074 H1 TIP3W5040 66.766 68.236 32.740 0.00 0.00 WT2 +ATOM 28075 H2 TIP3W5040 67.995 68.039 31.879 0.00 0.00 WT2 +ATOM 28076 OH2 TIP3W5063 44.685 11.755 14.800 0.00 0.00 WT2 +ATOM 28077 H1 TIP3W5063 44.675 12.584 14.320 0.00 0.00 WT2 +ATOM 28078 H2 TIP3W5063 45.458 11.813 15.361 0.00 0.00 WT2 +ATOM 28079 OH2 TIP3W5146 65.855 63.544 43.593 0.00 0.00 WT2 +ATOM 28080 H1 TIP3W5146 64.952 63.525 43.912 0.00 0.00 WT2 +ATOM 28081 H2 TIP3W5146 65.777 63.434 42.646 0.00 0.00 WT2 +ATOM 28082 OH2 TIP3W5162 3.309 42.963 53.686 0.00 0.00 WT2 +ATOM 28083 H1 TIP3W5162 3.892 43.707 53.837 0.00 0.00 WT2 +ATOM 28084 H2 TIP3W5162 3.711 42.241 54.169 0.00 0.00 WT2 +ATOM 28085 OH2 TIP3W5168 2.142 0.888 17.334 0.00 0.00 WT2 +ATOM 28086 H1 TIP3W5168 2.264 0.058 16.873 0.00 0.00 WT2 +ATOM 28087 H2 TIP3W5168 3.018 1.272 17.374 0.00 0.00 WT2 +ATOM 28088 OH2 TIP3W5188 33.073 65.971 19.780 0.00 0.00 WT2 +ATOM 28089 H1 TIP3W5188 32.800 66.729 19.264 0.00 0.00 WT2 +ATOM 28090 H2 TIP3W5188 32.709 65.219 19.313 0.00 0.00 WT2 +ATOM 28091 OH2 TIP3W5189 27.894 21.861 58.592 0.00 0.00 WT2 +ATOM 28092 H1 TIP3W5189 27.815 21.440 57.736 0.00 0.00 WT2 +ATOM 28093 H2 TIP3W5189 27.612 22.763 58.442 0.00 0.00 WT2 +ATOM 28094 OH2 TIP3W5193 47.653 1.852 36.764 0.00 0.00 WT2 +ATOM 28095 H1 TIP3W5193 46.900 2.201 36.286 0.00 0.00 WT2 +ATOM 28096 H2 TIP3W5193 47.494 0.909 36.806 0.00 0.00 WT2 +ATOM 28097 OH2 TIP3W5230 1.884 68.157 26.610 0.00 0.00 WT2 +ATOM 28098 H1 TIP3W5230 2.527 68.671 26.121 0.00 0.00 WT2 +ATOM 28099 H2 TIP3W5230 1.259 67.861 25.947 0.00 0.00 WT2 +ATOM 28100 OH2 TIP3W5251 10.333 47.999 60.478 0.00 0.00 WT2 +ATOM 28101 H1 TIP3W5251 10.274 48.787 59.938 0.00 0.00 WT2 +ATOM 28102 H2 TIP3W5251 9.424 47.788 60.693 0.00 0.00 WT2 +ATOM 28103 OH2 TIP3W5253 51.472 15.690 8.498 0.00 0.00 WT2 +ATOM 28104 H1 TIP3W5253 51.850 15.466 9.348 0.00 0.00 WT2 +ATOM 28105 H2 TIP3W5253 51.253 14.846 8.103 0.00 0.00 WT2 +ATOM 28106 OH2 TIP3W5259 58.346 44.924 32.462 0.00 0.00 WT2 +ATOM 28107 H1 TIP3W5259 57.979 44.428 31.730 0.00 0.00 WT2 +ATOM 28108 H2 TIP3W5259 57.707 44.820 33.166 0.00 0.00 WT2 +ATOM 28109 OH2 TIP3W5270 62.664 51.749 20.306 0.00 0.00 WT2 +ATOM 28110 H1 TIP3W5270 62.467 52.638 20.599 0.00 0.00 WT2 +ATOM 28111 H2 TIP3W5270 61.817 51.304 20.301 0.00 0.00 WT2 +ATOM 28112 OH2 TIP3W5272 10.394 24.268 6.322 0.00 0.00 WT2 +ATOM 28113 H1 TIP3W5272 10.394 24.229 7.278 0.00 0.00 WT2 +ATOM 28114 H2 TIP3W5272 9.523 24.591 6.094 0.00 0.00 WT2 +ATOM 28115 OH2 TIP3W5275 36.690 65.449 59.987 0.00 0.00 WT2 +ATOM 28116 H1 TIP3W5275 36.067 65.940 60.523 0.00 0.00 WT2 +ATOM 28117 H2 TIP3W5275 37.141 66.117 59.471 0.00 0.00 WT2 +ATOM 28118 OH2 TIP3W5292 12.640 14.185 64.792 0.00 0.00 WT2 +ATOM 28119 H1 TIP3W5292 12.776 13.247 64.925 0.00 0.00 WT2 +ATOM 28120 H2 TIP3W5292 13.393 14.598 65.213 0.00 0.00 WT2 +ATOM 28121 OH2 TIP3W5293 54.683 34.399 32.321 0.00 0.00 WT2 +ATOM 28122 H1 TIP3W5293 54.865 33.676 32.921 0.00 0.00 WT2 +ATOM 28123 H2 TIP3W5293 54.392 33.975 31.514 0.00 0.00 WT2 +ATOM 28124 OH2 TIP3W5317 3.777 28.460 19.733 0.00 0.00 WT2 +ATOM 28125 H1 TIP3W5317 4.133 27.579 19.853 0.00 0.00 WT2 +ATOM 28126 H2 TIP3W5317 4.224 28.991 20.392 0.00 0.00 WT2 +ATOM 28127 OH2 TIP3W5335 42.571 40.289 23.232 0.00 0.00 WT2 +ATOM 28128 H1 TIP3W5335 43.123 40.195 22.456 0.00 0.00 WT2 +ATOM 28129 H2 TIP3W5335 41.693 40.443 22.884 0.00 0.00 WT2 +ATOM 28130 OH2 TIP3W5355 65.642 3.164 22.733 0.00 0.00 WT2 +ATOM 28131 H1 TIP3W5355 66.113 3.481 23.504 0.00 0.00 WT2 +ATOM 28132 H2 TIP3W5355 65.461 3.953 22.221 0.00 0.00 WT2 +ATOM 28133 OH2 TIP3W5356 61.978 18.615 21.325 0.00 0.00 WT2 +ATOM 28134 H1 TIP3W5356 61.767 19.457 21.729 0.00 0.00 WT2 +ATOM 28135 H2 TIP3W5356 62.340 18.090 22.039 0.00 0.00 WT2 +ATOM 28136 OH2 TIP3W5357 3.044 40.752 1.477 0.00 0.00 WT2 +ATOM 28137 H1 TIP3W5357 2.414 40.269 0.942 0.00 0.00 WT2 +ATOM 28138 H2 TIP3W5357 2.616 41.590 1.653 0.00 0.00 WT2 +ATOM 28139 OH2 TIP3W5358 33.738 34.872 24.827 0.00 0.00 WT2 +ATOM 28140 H1 TIP3W5358 33.377 35.704 24.520 0.00 0.00 WT2 +ATOM 28141 H2 TIP3W5358 34.680 35.029 24.891 0.00 0.00 WT2 +ATOM 28142 OH2 TIP3W5375 63.242 18.663 38.643 0.00 0.00 WT2 +ATOM 28143 H1 TIP3W5375 62.330 18.806 38.391 0.00 0.00 WT2 +ATOM 28144 H2 TIP3W5375 63.457 17.801 38.286 0.00 0.00 WT2 +ATOM 28145 OH2 TIP3W5380 12.111 62.393 1.329 0.00 0.00 WT2 +ATOM 28146 H1 TIP3W5380 11.217 62.161 1.076 0.00 0.00 WT2 +ATOM 28147 H2 TIP3W5380 12.003 63.093 1.972 0.00 0.00 WT2 +ATOM 28148 OH2 TIP3W5381 51.504 40.856 16.010 0.00 0.00 WT2 +ATOM 28149 H1 TIP3W5381 51.848 39.978 16.172 0.00 0.00 WT2 +ATOM 28150 H2 TIP3W5381 50.670 40.708 15.564 0.00 0.00 WT2 +ATOM 28151 OH2 TIP3W5396 63.988 17.766 69.022 0.00 0.00 WT2 +ATOM 28152 H1 TIP3W5396 63.599 17.558 68.173 0.00 0.00 WT2 +ATOM 28153 H2 TIP3W5396 63.542 17.187 69.639 0.00 0.00 WT2 +ATOM 28154 OH2 TIP3W5418 26.925 61.818 40.413 0.00 0.00 WT2 +ATOM 28155 H1 TIP3W5418 27.144 61.727 39.486 0.00 0.00 WT2 +ATOM 28156 H2 TIP3W5418 27.396 61.104 40.843 0.00 0.00 WT2 +ATOM 28157 OH2 TIP3W5422 69.037 32.722 5.682 0.00 0.00 WT2 +ATOM 28158 H1 TIP3W5422 68.174 33.054 5.927 0.00 0.00 WT2 +ATOM 28159 H2 TIP3W5422 69.118 31.893 6.153 0.00 0.00 WT2 +ATOM 28160 OH2 TIP3W5434 33.967 26.512 53.375 0.00 0.00 WT2 +ATOM 28161 H1 TIP3W5434 34.279 25.607 53.346 0.00 0.00 WT2 +ATOM 28162 H2 TIP3W5434 34.191 26.815 54.255 0.00 0.00 WT2 +ATOM 28163 OH2 TIP3W5460 22.953 2.396 28.964 0.00 0.00 WT2 +ATOM 28164 H1 TIP3W5460 22.063 2.744 29.015 0.00 0.00 WT2 +ATOM 28165 H2 TIP3W5460 22.881 1.503 29.302 0.00 0.00 WT2 +ATOM 28166 OH2 TIP3W5462 51.621 21.911 39.117 0.00 0.00 WT2 +ATOM 28167 H1 TIP3W5462 51.506 20.961 39.126 0.00 0.00 WT2 +ATOM 28168 H2 TIP3W5462 51.522 22.174 40.032 0.00 0.00 WT2 +ATOM 28169 OH2 TIP3W5481 29.110 23.961 35.935 0.00 0.00 WT2 +ATOM 28170 H1 TIP3W5481 29.976 24.249 36.222 0.00 0.00 WT2 +ATOM 28171 H2 TIP3W5481 29.093 23.023 36.125 0.00 0.00 WT2 +ATOM 28172 OH2 TIP3W5482 21.441 68.917 10.370 0.00 0.00 WT2 +ATOM 28173 H1 TIP3W5482 21.769 68.784 9.481 0.00 0.00 WT2 +ATOM 28174 H2 TIP3W5482 20.523 69.162 10.254 0.00 0.00 WT2 +ATOM 28175 OH2 TIP3W5483 26.732 61.680 8.395 0.00 0.00 WT2 +ATOM 28176 H1 TIP3W5483 25.990 61.813 8.984 0.00 0.00 WT2 +ATOM 28177 H2 TIP3W5483 27.398 61.258 8.938 0.00 0.00 WT2 +ATOM 28178 OH2 TIP3W5486 4.957 13.031 32.726 0.00 0.00 WT2 +ATOM 28179 H1 TIP3W5486 5.013 12.394 33.439 0.00 0.00 WT2 +ATOM 28180 H2 TIP3W5486 4.698 12.514 31.964 0.00 0.00 WT2 +ATOM 28181 OH2 TIP3W5522 13.546 0.553 54.325 0.00 0.00 WT2 +ATOM 28182 H1 TIP3W5522 12.915 1.265 54.218 0.00 0.00 WT2 +ATOM 28183 H2 TIP3W5522 14.257 0.769 53.722 0.00 0.00 WT2 +ATOM 28184 OH2 TIP3W5527 42.444 47.318 4.007 0.00 0.00 WT2 +ATOM 28185 H1 TIP3W5527 41.541 47.008 4.078 0.00 0.00 WT2 +ATOM 28186 H2 TIP3W5527 42.365 48.206 3.657 0.00 0.00 WT2 +ATOM 28187 OH2 TIP3W5545 37.930 36.773 15.702 0.00 0.00 WT2 +ATOM 28188 H1 TIP3W5545 37.464 35.954 15.872 0.00 0.00 WT2 +ATOM 28189 H2 TIP3W5545 37.241 37.436 15.658 0.00 0.00 WT2 +ATOM 28190 OH2 TIP3W5564 63.074 2.746 60.856 0.00 0.00 WT2 +ATOM 28191 H1 TIP3W5564 63.379 3.018 61.722 0.00 0.00 WT2 +ATOM 28192 H2 TIP3W5564 63.728 3.096 60.251 0.00 0.00 WT2 +ATOM 28193 OH2 TIP3W5567 19.130 67.979 35.439 0.00 0.00 WT2 +ATOM 28194 H1 TIP3W5567 18.529 67.496 34.871 0.00 0.00 WT2 +ATOM 28195 H2 TIP3W5567 18.582 68.287 36.161 0.00 0.00 WT2 +ATOM 28196 OH2 TIP3W5606 64.287 61.848 53.358 0.00 0.00 WT2 +ATOM 28197 H1 TIP3W5606 64.122 62.724 53.706 0.00 0.00 WT2 +ATOM 28198 H2 TIP3W5606 63.869 61.257 53.984 0.00 0.00 WT2 +ATOM 28199 OH2 TIP3W5607 3.195 23.605 15.205 0.00 0.00 WT2 +ATOM 28200 H1 TIP3W5607 3.142 24.418 14.703 0.00 0.00 WT2 +ATOM 28201 H2 TIP3W5607 2.297 23.273 15.218 0.00 0.00 WT2 +ATOM 28202 OH2 TIP3W5608 7.612 60.536 34.493 0.00 0.00 WT2 +ATOM 28203 H1 TIP3W5608 6.733 60.416 34.853 0.00 0.00 WT2 +ATOM 28204 H2 TIP3W5608 7.601 61.416 34.119 0.00 0.00 WT2 +ATOM 28205 OH2 TIP3W5609 40.317 11.796 29.013 0.00 0.00 WT2 +ATOM 28206 H1 TIP3W5609 39.776 12.142 28.302 0.00 0.00 WT2 +ATOM 28207 H2 TIP3W5609 39.842 12.029 29.810 0.00 0.00 WT2 +ATOM 28208 OH2 TIP3W5612 11.294 20.610 70.028 0.00 0.00 WT2 +ATOM 28209 H1 TIP3W5612 10.738 20.891 69.302 0.00 0.00 WT2 +ATOM 28210 H2 TIP3W5612 11.901 21.339 70.162 0.00 0.00 WT2 +ATOM 28211 OH2 TIP3W5626 55.633 22.422 33.681 0.00 0.00 WT2 +ATOM 28212 H1 TIP3W5626 55.309 22.390 34.581 0.00 0.00 WT2 +ATOM 28213 H2 TIP3W5626 56.074 23.269 33.615 0.00 0.00 WT2 +ATOM 28214 OH2 TIP3W5630 15.330 9.218 41.759 0.00 0.00 WT2 +ATOM 28215 H1 TIP3W5630 16.095 9.061 42.312 0.00 0.00 WT2 +ATOM 28216 H2 TIP3W5630 14.670 8.604 42.080 0.00 0.00 WT2 +ATOM 28217 OH2 TIP3W5631 60.022 33.736 11.331 0.00 0.00 WT2 +ATOM 28218 H1 TIP3W5631 60.854 33.288 11.184 0.00 0.00 WT2 +ATOM 28219 H2 TIP3W5631 59.915 34.301 10.566 0.00 0.00 WT2 +ATOM 28220 OH2 TIP3W5650 68.563 0.496 66.760 0.00 0.00 WT2 +ATOM 28221 H1 TIP3W5650 67.822 0.833 66.258 0.00 0.00 WT2 +ATOM 28222 H2 TIP3W5650 68.748 1.181 67.404 0.00 0.00 WT2 +ATOM 28223 OH2 TIP3W5651 4.111 5.242 56.019 0.00 0.00 WT2 +ATOM 28224 H1 TIP3W5651 3.523 4.520 55.796 0.00 0.00 WT2 +ATOM 28225 H2 TIP3W5651 4.371 5.069 56.924 0.00 0.00 WT2 +ATOM 28226 OH2 TIP3W5669 22.013 27.045 44.945 0.00 0.00 WT2 +ATOM 28227 H1 TIP3W5669 21.360 26.885 45.627 0.00 0.00 WT2 +ATOM 28228 H2 TIP3W5669 22.854 26.980 45.397 0.00 0.00 WT2 +ATOM 28229 OH2 TIP3W5672 65.761 43.102 51.743 0.00 0.00 WT2 +ATOM 28230 H1 TIP3W5672 65.397 42.908 50.880 0.00 0.00 WT2 +ATOM 28231 H2 TIP3W5672 66.217 43.936 51.630 0.00 0.00 WT2 +ATOM 28232 OH2 TIP3W5687 4.649 50.600 63.170 0.00 0.00 WT2 +ATOM 28233 H1 TIP3W5687 4.713 51.555 63.174 0.00 0.00 WT2 +ATOM 28234 H2 TIP3W5687 3.795 50.414 63.561 0.00 0.00 WT2 +ATOM 28235 OH2 TIP3W5692 11.321 38.151 9.688 0.00 0.00 WT2 +ATOM 28236 H1 TIP3W5692 11.600 38.435 8.818 0.00 0.00 WT2 +ATOM 28237 H2 TIP3W5692 10.643 37.497 9.521 0.00 0.00 WT2 +ATOM 28238 OH2 TIP3W5730 57.172 37.749 5.462 0.00 0.00 WT2 +ATOM 28239 H1 TIP3W5730 57.782 37.472 6.146 0.00 0.00 WT2 +ATOM 28240 H2 TIP3W5730 56.414 38.087 5.940 0.00 0.00 WT2 +ATOM 28241 OH2 TIP3W5755 2.147 2.964 50.637 0.00 0.00 WT2 +ATOM 28242 H1 TIP3W5755 1.993 3.348 51.500 0.00 0.00 WT2 +ATOM 28243 H2 TIP3W5755 2.717 3.593 50.193 0.00 0.00 WT2 +ATOM 28244 OH2 TIP3W5775 58.153 63.353 57.213 0.00 0.00 WT2 +ATOM 28245 H1 TIP3W5775 57.257 63.124 56.965 0.00 0.00 WT2 +ATOM 28246 H2 TIP3W5775 58.625 62.520 57.205 0.00 0.00 WT2 +ATOM 28247 OH2 TIP3W5777 7.626 68.955 49.586 0.00 0.00 WT2 +ATOM 28248 H1 TIP3W5777 7.256 68.211 50.061 0.00 0.00 WT2 +ATOM 28249 H2 TIP3W5777 7.895 68.590 48.742 0.00 0.00 WT2 +ATOM 28250 OH2 TIP3W5779 59.920 40.025 4.813 0.00 0.00 WT2 +ATOM 28251 H1 TIP3W5779 59.993 40.723 4.161 0.00 0.00 WT2 +ATOM 28252 H2 TIP3W5779 59.492 39.306 4.348 0.00 0.00 WT2 +ATOM 28253 OH2 TIP3W5797 31.533 17.938 41.298 0.00 0.00 WT2 +ATOM 28254 H1 TIP3W5797 30.625 17.942 40.995 0.00 0.00 WT2 +ATOM 28255 H2 TIP3W5797 31.695 18.837 41.582 0.00 0.00 WT2 +ATOM 28256 OH2 TIP3W5818 15.617 29.782 60.350 0.00 0.00 WT2 +ATOM 28257 H1 TIP3W5818 16.049 30.367 59.728 0.00 0.00 WT2 +ATOM 28258 H2 TIP3W5818 14.689 29.826 60.117 0.00 0.00 WT2 +ATOM 28259 OH2 TIP3W5819 16.216 41.738 25.960 0.00 0.00 WT2 +ATOM 28260 H1 TIP3W5819 16.363 41.995 26.870 0.00 0.00 WT2 +ATOM 28261 H2 TIP3W5819 15.891 42.532 25.536 0.00 0.00 WT2 +ATOM 28262 OH2 TIP3W5822 39.477 7.965 65.061 0.00 0.00 WT2 +ATOM 28263 H1 TIP3W5822 39.895 7.109 64.959 0.00 0.00 WT2 +ATOM 28264 H2 TIP3W5822 39.600 8.393 64.214 0.00 0.00 WT2 +ATOM 28265 OH2 TIP3W5837 24.673 13.168 50.657 0.00 0.00 WT2 +ATOM 28266 H1 TIP3W5837 24.866 13.984 51.119 0.00 0.00 WT2 +ATOM 28267 H2 TIP3W5837 25.473 12.974 50.168 0.00 0.00 WT2 +ATOM 28268 OH2 TIP3W5839 32.444 36.376 6.625 0.00 0.00 WT2 +ATOM 28269 H1 TIP3W5839 32.537 37.239 6.222 0.00 0.00 WT2 +ATOM 28270 H2 TIP3W5839 31.834 36.513 7.349 0.00 0.00 WT2 +ATOM 28271 OH2 TIP3W5840 23.599 68.929 33.174 0.00 0.00 WT2 +ATOM 28272 H1 TIP3W5840 22.736 68.876 32.765 0.00 0.00 WT2 +ATOM 28273 H2 TIP3W5840 23.428 68.826 34.110 0.00 0.00 WT2 +ATOM 28274 OH2 TIP3W5843 34.757 27.839 14.513 0.00 0.00 WT2 +ATOM 28275 H1 TIP3W5843 34.349 27.001 14.291 0.00 0.00 WT2 +ATOM 28276 H2 TIP3W5843 34.344 28.095 15.337 0.00 0.00 WT2 +ATOM 28277 OH2 TIP3W5881 8.828 11.914 41.213 0.00 0.00 WT2 +ATOM 28278 H1 TIP3W5881 9.227 12.360 41.960 0.00 0.00 WT2 +ATOM 28279 H2 TIP3W5881 7.944 12.279 41.160 0.00 0.00 WT2 +ATOM 28280 OH2 TIP3W5883 15.325 54.169 38.571 0.00 0.00 WT2 +ATOM 28281 H1 TIP3W5883 15.841 54.814 39.055 0.00 0.00 WT2 +ATOM 28282 H2 TIP3W5883 15.851 53.370 38.599 0.00 0.00 WT2 +ATOM 28283 OH2 TIP3W5905 36.613 55.474 1.775 0.00 0.00 WT2 +ATOM 28284 H1 TIP3W5905 37.241 55.348 2.486 0.00 0.00 WT2 +ATOM 28285 H2 TIP3W5905 35.812 55.051 2.084 0.00 0.00 WT2 +ATOM 28286 OH2 TIP3W5920 30.777 14.038 6.341 0.00 0.00 WT2 +ATOM 28287 H1 TIP3W5920 30.513 14.905 6.034 0.00 0.00 WT2 +ATOM 28288 H2 TIP3W5920 30.113 13.446 5.987 0.00 0.00 WT2 +ATOM 28289 OH2 TIP3W5925 10.314 33.456 64.696 0.00 0.00 WT2 +ATOM 28290 H1 TIP3W5925 10.779 33.376 65.528 0.00 0.00 WT2 +ATOM 28291 H2 TIP3W5925 10.999 33.655 64.057 0.00 0.00 WT2 +ATOM 28292 OH2 TIP3W5964 3.960 11.360 1.758 0.00 0.00 WT2 +ATOM 28293 H1 TIP3W5964 4.020 12.135 1.200 0.00 0.00 WT2 +ATOM 28294 H2 TIP3W5964 3.069 11.038 1.627 0.00 0.00 WT2 +ATOM 28295 OH2 TIP3W5965 54.389 21.917 15.743 0.00 0.00 WT2 +ATOM 28296 H1 TIP3W5965 55.193 22.255 15.350 0.00 0.00 WT2 +ATOM 28297 H2 TIP3W5965 54.251 21.071 15.318 0.00 0.00 WT2 +ATOM 28298 OH2 TIP3W5966 46.091 50.066 9.360 0.00 0.00 WT2 +ATOM 28299 H1 TIP3W5966 46.483 49.303 9.785 0.00 0.00 WT2 +ATOM 28300 H2 TIP3W5966 46.226 50.782 9.980 0.00 0.00 WT2 +ATOM 28301 OH2 TIP3W6006 40.989 40.867 67.676 0.00 0.00 WT2 +ATOM 28302 H1 TIP3W6006 40.306 40.636 68.306 0.00 0.00 WT2 +ATOM 28303 H2 TIP3W6006 41.646 41.331 68.194 0.00 0.00 WT2 +ATOM 28304 OH2 TIP3W6029 60.088 35.199 16.106 0.00 0.00 WT2 +ATOM 28305 H1 TIP3W6029 60.906 34.728 16.266 0.00 0.00 WT2 +ATOM 28306 H2 TIP3W6029 60.080 35.351 15.161 0.00 0.00 WT2 +ATOM 28307 OH2 TIP3W6046 54.624 16.025 50.873 0.00 0.00 WT2 +ATOM 28308 H1 TIP3W6046 55.174 16.002 50.090 0.00 0.00 WT2 +ATOM 28309 H2 TIP3W6046 54.345 15.118 50.996 0.00 0.00 WT2 +ATOM 28310 OH2 TIP3W6047 27.255 22.175 23.136 0.00 0.00 WT2 +ATOM 28311 H1 TIP3W6047 26.332 22.395 23.264 0.00 0.00 WT2 +ATOM 28312 H2 TIP3W6047 27.238 21.343 22.662 0.00 0.00 WT2 +ATOM 28313 OH2 TIP3W6048 54.597 25.666 26.284 0.00 0.00 WT2 +ATOM 28314 H1 TIP3W6048 54.328 26.554 26.518 0.00 0.00 WT2 +ATOM 28315 H2 TIP3W6048 53.793 25.241 25.987 0.00 0.00 WT2 +ATOM 28316 OH2 TIP3W6050 42.852 62.296 25.567 0.00 0.00 WT2 +ATOM 28317 H1 TIP3W6050 43.045 61.778 24.786 0.00 0.00 WT2 +ATOM 28318 H2 TIP3W6050 42.032 62.744 25.361 0.00 0.00 WT2 +ATOM 28319 OH2 TIP3W6068 63.748 15.940 7.385 0.00 0.00 WT2 +ATOM 28320 H1 TIP3W6068 63.853 16.791 7.810 0.00 0.00 WT2 +ATOM 28321 H2 TIP3W6068 64.075 16.073 6.495 0.00 0.00 WT2 +ATOM 28322 OH2 TIP3W6072 48.150 29.843 67.327 0.00 0.00 WT2 +ATOM 28323 H1 TIP3W6072 47.889 30.690 66.965 0.00 0.00 WT2 +ATOM 28324 H2 TIP3W6072 47.529 29.220 66.951 0.00 0.00 WT2 +ATOM 28325 OH2 TIP3W6089 68.934 34.592 57.311 0.00 0.00 WT2 +ATOM 28326 H1 TIP3W6089 69.849 34.315 57.340 0.00 0.00 WT2 +ATOM 28327 H2 TIP3W6089 68.466 33.928 57.817 0.00 0.00 WT2 +ATOM 28328 OH2 TIP3W6090 61.195 69.313 39.145 0.00 0.00 WT2 +ATOM 28329 H1 TIP3W6090 60.306 68.995 39.301 0.00 0.00 WT2 +ATOM 28330 H2 TIP3W6090 61.249 70.130 39.642 0.00 0.00 WT2 +ATOM 28331 OH2 TIP3W6091 57.272 57.578 56.091 0.00 0.00 WT2 +ATOM 28332 H1 TIP3W6091 56.389 57.451 56.437 0.00 0.00 WT2 +ATOM 28333 H2 TIP3W6091 57.254 57.162 55.229 0.00 0.00 WT2 +ATOM 28334 OH2 TIP3W6092 27.830 50.280 52.946 0.00 0.00 WT2 +ATOM 28335 H1 TIP3W6092 28.176 49.566 52.411 0.00 0.00 WT2 +ATOM 28336 H2 TIP3W6092 27.138 50.668 52.409 0.00 0.00 WT2 +ATOM 28337 OH2 TIP3W6093 61.242 27.453 1.032 0.00 0.00 WT2 +ATOM 28338 H1 TIP3W6093 60.372 27.721 1.325 0.00 0.00 WT2 +ATOM 28339 H2 TIP3W6093 61.841 28.055 1.473 0.00 0.00 WT2 +ATOM 28340 OH2 TIP3W6095 30.692 22.968 61.233 0.00 0.00 WT2 +ATOM 28341 H1 TIP3W6095 30.623 23.716 60.640 0.00 0.00 WT2 +ATOM 28342 H2 TIP3W6095 31.248 22.344 60.768 0.00 0.00 WT2 +ATOM 28343 OH2 TIP3W6096 11.026 53.083 30.923 0.00 0.00 WT2 +ATOM 28344 H1 TIP3W6096 10.180 52.639 30.868 0.00 0.00 WT2 +ATOM 28345 H2 TIP3W6096 10.809 53.983 31.166 0.00 0.00 WT2 +ATOM 28346 OH2 TIP3W6110 21.337 48.263 4.601 0.00 0.00 WT2 +ATOM 28347 H1 TIP3W6110 21.114 47.667 3.886 0.00 0.00 WT2 +ATOM 28348 H2 TIP3W6110 21.167 49.136 4.247 0.00 0.00 WT2 +ATOM 28349 OH2 TIP3W6114 28.230 3.788 11.487 0.00 0.00 WT2 +ATOM 28350 H1 TIP3W6114 28.753 3.028 11.232 0.00 0.00 WT2 +ATOM 28351 H2 TIP3W6114 28.772 4.542 11.252 0.00 0.00 WT2 +ATOM 28352 OH2 TIP3W6117 40.224 32.647 25.992 0.00 0.00 WT2 +ATOM 28353 H1 TIP3W6117 41.039 32.383 26.420 0.00 0.00 WT2 +ATOM 28354 H2 TIP3W6117 40.253 32.218 25.137 0.00 0.00 WT2 +ATOM 28355 OH2 TIP3W6132 70.863 49.871 53.850 0.00 0.00 WT2 +ATOM 28356 H1 TIP3W6132 70.670 50.172 52.962 0.00 0.00 WT2 +ATOM 28357 H2 TIP3W6132 70.416 49.027 53.920 0.00 0.00 WT2 +ATOM 28358 OH2 TIP3W6135 18.499 24.273 46.294 0.00 0.00 WT2 +ATOM 28359 H1 TIP3W6135 18.721 23.690 47.020 0.00 0.00 WT2 +ATOM 28360 H2 TIP3W6135 17.818 23.806 45.810 0.00 0.00 WT2 +ATOM 28361 OH2 TIP3W6158 5.288 53.044 17.716 0.00 0.00 WT2 +ATOM 28362 H1 TIP3W6158 4.709 52.417 18.149 0.00 0.00 WT2 +ATOM 28363 H2 TIP3W6158 4.704 53.576 17.174 0.00 0.00 WT2 +ATOM 28364 OH2 TIP3W6177 33.669 55.569 10.345 0.00 0.00 WT2 +ATOM 28365 H1 TIP3W6177 34.079 54.720 10.512 0.00 0.00 WT2 +ATOM 28366 H2 TIP3W6177 34.216 55.969 9.669 0.00 0.00 WT2 +ATOM 28367 OH2 TIP3W6195 35.072 56.686 64.382 0.00 0.00 WT2 +ATOM 28368 H1 TIP3W6195 35.890 56.812 63.900 0.00 0.00 WT2 +ATOM 28369 H2 TIP3W6195 35.335 56.240 65.187 0.00 0.00 WT2 +ATOM 28370 OH2 TIP3W6215 15.733 44.361 0.422 0.00 0.00 WT2 +ATOM 28371 H1 TIP3W6215 16.397 44.856 0.902 0.00 0.00 WT2 +ATOM 28372 H2 TIP3W6215 14.899 44.682 0.766 0.00 0.00 WT2 +ATOM 28373 OH2 TIP3W6216 23.422 53.860 24.635 0.00 0.00 WT2 +ATOM 28374 H1 TIP3W6216 23.141 54.624 24.132 0.00 0.00 WT2 +ATOM 28375 H2 TIP3W6216 23.389 54.148 25.548 0.00 0.00 WT2 +ATOM 28376 OH2 TIP3W6219 48.811 68.978 16.407 0.00 0.00 WT2 +ATOM 28377 H1 TIP3W6219 49.200 68.467 15.698 0.00 0.00 WT2 +ATOM 28378 H2 TIP3W6219 49.522 69.090 17.039 0.00 0.00 WT2 +ATOM 28379 OH2 TIP3W6239 36.304 70.036 55.746 0.00 0.00 WT2 +ATOM 28380 H1 TIP3W6239 35.889 69.413 55.150 0.00 0.00 WT2 +ATOM 28381 H2 TIP3W6239 36.219 69.635 56.611 0.00 0.00 WT2 +ATOM 28382 OH2 TIP3W6259 64.351 59.733 45.114 0.00 0.00 WT2 +ATOM 28383 H1 TIP3W6259 63.729 59.166 45.569 0.00 0.00 WT2 +ATOM 28384 H2 TIP3W6259 63.889 60.566 45.018 0.00 0.00 WT2 +ATOM 28385 OH2 TIP3W6281 12.097 22.324 12.378 0.00 0.00 WT2 +ATOM 28386 H1 TIP3W6281 12.534 23.035 11.910 0.00 0.00 WT2 +ATOM 28387 H2 TIP3W6281 11.348 22.742 12.805 0.00 0.00 WT2 +ATOM 28388 OH2 TIP3W6283 6.371 49.884 11.675 0.00 0.00 WT2 +ATOM 28389 H1 TIP3W6283 6.444 50.540 10.981 0.00 0.00 WT2 +ATOM 28390 H2 TIP3W6283 6.378 50.392 12.486 0.00 0.00 WT2 +ATOM 28391 OH2 TIP3W6284 55.154 53.526 1.664 0.00 0.00 WT2 +ATOM 28392 H1 TIP3W6284 54.621 53.625 2.453 0.00 0.00 WT2 +ATOM 28393 H2 TIP3W6284 54.827 54.198 1.067 0.00 0.00 WT2 +ATOM 28394 OH2 TIP3W6303 13.239 21.681 35.192 0.00 0.00 WT2 +ATOM 28395 H1 TIP3W6303 12.602 21.360 34.554 0.00 0.00 WT2 +ATOM 28396 H2 TIP3W6303 13.233 22.632 35.078 0.00 0.00 WT2 +ATOM 28397 OH2 TIP3W6319 32.786 51.092 5.255 0.00 0.00 WT2 +ATOM 28398 H1 TIP3W6319 32.717 51.376 4.344 0.00 0.00 WT2 +ATOM 28399 H2 TIP3W6319 32.491 50.181 5.246 0.00 0.00 WT2 +ATOM 28400 OH2 TIP3W6322 8.319 13.670 20.259 0.00 0.00 WT2 +ATOM 28401 H1 TIP3W6322 7.552 13.761 19.695 0.00 0.00 WT2 +ATOM 28402 H2 TIP3W6322 8.600 14.569 20.430 0.00 0.00 WT2 +ATOM 28403 OH2 TIP3W6323 66.126 23.860 61.077 0.00 0.00 WT2 +ATOM 28404 H1 TIP3W6323 65.788 24.266 60.279 0.00 0.00 WT2 +ATOM 28405 H2 TIP3W6323 65.704 23.002 61.108 0.00 0.00 WT2 +ATOM 28406 OH2 TIP3W6324 37.051 3.927 20.355 0.00 0.00 WT2 +ATOM 28407 H1 TIP3W6324 37.693 3.268 20.619 0.00 0.00 WT2 +ATOM 28408 H2 TIP3W6324 36.203 3.525 20.542 0.00 0.00 WT2 +ATOM 28409 OH2 TIP3W6345 16.422 22.139 44.971 0.00 0.00 WT2 +ATOM 28410 H1 TIP3W6345 16.298 22.909 44.416 0.00 0.00 WT2 +ATOM 28411 H2 TIP3W6345 15.719 22.195 45.619 0.00 0.00 WT2 +ATOM 28412 OH2 TIP3W6369 32.513 17.564 65.066 0.00 0.00 WT2 +ATOM 28413 H1 TIP3W6369 33.273 17.952 64.632 0.00 0.00 WT2 +ATOM 28414 H2 TIP3W6369 32.777 17.479 65.982 0.00 0.00 WT2 +ATOM 28415 OH2 TIP3W6381 51.800 29.421 2.461 0.00 0.00 WT2 +ATOM 28416 H1 TIP3W6381 52.240 28.777 3.015 0.00 0.00 WT2 +ATOM 28417 H2 TIP3W6381 51.809 29.031 1.587 0.00 0.00 WT2 +ATOM 28418 OH2 TIP3W6403 8.051 42.542 63.712 0.00 0.00 WT2 +ATOM 28419 H1 TIP3W6403 8.599 41.959 64.237 0.00 0.00 WT2 +ATOM 28420 H2 TIP3W6403 8.528 43.372 63.699 0.00 0.00 WT2 +ATOM 28421 OH2 TIP3W6404 13.520 32.597 14.856 0.00 0.00 WT2 +ATOM 28422 H1 TIP3W6404 13.735 31.691 14.634 0.00 0.00 WT2 +ATOM 28423 H2 TIP3W6404 12.879 32.525 15.563 0.00 0.00 WT2 +ATOM 28424 OH2 TIP3W6407 12.191 22.830 16.669 0.00 0.00 WT2 +ATOM 28425 H1 TIP3W6407 13.015 22.361 16.535 0.00 0.00 WT2 +ATOM 28426 H2 TIP3W6407 12.356 23.708 16.325 0.00 0.00 WT2 +ATOM 28427 OH2 TIP3W6425 66.320 56.937 47.638 0.00 0.00 WT2 +ATOM 28428 H1 TIP3W6425 66.253 57.619 48.306 0.00 0.00 WT2 +ATOM 28429 H2 TIP3W6425 67.221 56.997 47.321 0.00 0.00 WT2 +ATOM 28430 OH2 TIP3W6428 11.815 42.258 23.809 0.00 0.00 WT2 +ATOM 28431 H1 TIP3W6428 11.058 42.053 24.357 0.00 0.00 WT2 +ATOM 28432 H2 TIP3W6428 11.632 43.131 23.463 0.00 0.00 WT2 +ATOM 28433 OH2 TIP3W6444 66.927 11.228 52.152 0.00 0.00 WT2 +ATOM 28434 H1 TIP3W6444 67.883 11.269 52.179 0.00 0.00 WT2 +ATOM 28435 H2 TIP3W6444 66.733 10.333 51.874 0.00 0.00 WT2 +ATOM 28436 OH2 TIP3W6446 19.808 11.616 31.742 0.00 0.00 WT2 +ATOM 28437 H1 TIP3W6446 19.799 12.425 31.231 0.00 0.00 WT2 +ATOM 28438 H2 TIP3W6446 19.508 10.943 31.131 0.00 0.00 WT2 +ATOM 28439 OH2 TIP3W6448 44.135 4.541 14.819 0.00 0.00 WT2 +ATOM 28440 H1 TIP3W6448 43.499 4.292 15.490 0.00 0.00 WT2 +ATOM 28441 H2 TIP3W6448 43.982 3.923 14.103 0.00 0.00 WT2 +ATOM 28442 OH2 TIP3W6451 8.147 6.702 25.245 0.00 0.00 WT2 +ATOM 28443 H1 TIP3W6451 8.317 6.967 24.342 0.00 0.00 WT2 +ATOM 28444 H2 TIP3W6451 8.685 5.920 25.371 0.00 0.00 WT2 +ATOM 28445 OH2 TIP3W6469 19.709 27.060 55.157 0.00 0.00 WT2 +ATOM 28446 H1 TIP3W6469 20.508 27.007 54.632 0.00 0.00 WT2 +ATOM 28447 H2 TIP3W6469 19.907 27.710 55.831 0.00 0.00 WT2 +ATOM 28448 OH2 TIP3W6471 61.680 45.991 40.099 0.00 0.00 WT2 +ATOM 28449 H1 TIP3W6471 60.986 45.551 39.608 0.00 0.00 WT2 +ATOM 28450 H2 TIP3W6471 61.653 46.898 39.794 0.00 0.00 WT2 +ATOM 28451 OH2 TIP3W6472 44.272 54.252 12.628 0.00 0.00 WT2 +ATOM 28452 H1 TIP3W6472 43.506 54.600 13.084 0.00 0.00 WT2 +ATOM 28453 H2 TIP3W6472 44.907 54.968 12.644 0.00 0.00 WT2 +ATOM 28454 OH2 TIP3W6473 28.921 24.693 18.434 0.00 0.00 WT2 +ATOM 28455 H1 TIP3W6473 28.547 24.253 17.671 0.00 0.00 WT2 +ATOM 28456 H2 TIP3W6473 28.245 25.314 18.708 0.00 0.00 WT2 +ATOM 28457 OH2 TIP3W6495 58.960 20.353 9.784 0.00 0.00 WT2 +ATOM 28458 H1 TIP3W6495 58.643 19.544 9.382 0.00 0.00 WT2 +ATOM 28459 H2 TIP3W6495 58.925 20.182 10.725 0.00 0.00 WT2 +ATOM 28460 OH2 TIP3W6509 47.838 41.092 5.251 0.00 0.00 WT2 +ATOM 28461 H1 TIP3W6509 48.231 41.003 6.120 0.00 0.00 WT2 +ATOM 28462 H2 TIP3W6509 47.061 41.632 5.393 0.00 0.00 WT2 +ATOM 28463 OH2 TIP3W6511 15.617 15.540 52.356 0.00 0.00 WT2 +ATOM 28464 H1 TIP3W6511 16.041 16.234 52.862 0.00 0.00 WT2 +ATOM 28465 H2 TIP3W6511 15.923 15.676 51.459 0.00 0.00 WT2 +ATOM 28466 OH2 TIP3W6512 41.128 39.073 20.072 0.00 0.00 WT2 +ATOM 28467 H1 TIP3W6512 40.475 38.416 20.312 0.00 0.00 WT2 +ATOM 28468 H2 TIP3W6512 41.245 38.961 19.128 0.00 0.00 WT2 +ATOM 28469 OH2 TIP3W6528 63.968 62.965 32.811 0.00 0.00 WT2 +ATOM 28470 H1 TIP3W6528 64.089 63.011 33.759 0.00 0.00 WT2 +ATOM 28471 H2 TIP3W6528 63.834 63.873 32.541 0.00 0.00 WT2 +ATOM 28472 OH2 TIP3W6532 9.497 43.792 14.150 0.00 0.00 WT2 +ATOM 28473 H1 TIP3W6532 9.574 44.661 14.543 0.00 0.00 WT2 +ATOM 28474 H2 TIP3W6532 8.739 43.857 13.570 0.00 0.00 WT2 +ATOM 28475 OH2 TIP3W6533 40.803 30.607 69.024 0.00 0.00 WT2 +ATOM 28476 H1 TIP3W6533 40.850 31.539 68.811 0.00 0.00 WT2 +ATOM 28477 H2 TIP3W6533 40.654 30.177 68.182 0.00 0.00 WT2 +ATOM 28478 OH2 TIP3W6551 33.043 55.019 5.950 0.00 0.00 WT2 +ATOM 28479 H1 TIP3W6551 33.451 54.791 5.114 0.00 0.00 WT2 +ATOM 28480 H2 TIP3W6551 33.411 55.875 6.171 0.00 0.00 WT2 +ATOM 28481 OH2 TIP3W6552 32.557 68.226 66.704 0.00 0.00 WT2 +ATOM 28482 H1 TIP3W6552 33.472 67.943 66.715 0.00 0.00 WT2 +ATOM 28483 H2 TIP3W6552 32.096 67.565 67.220 0.00 0.00 WT2 +ATOM 28484 OH2 TIP3W6553 67.484 9.468 57.357 0.00 0.00 WT2 +ATOM 28485 H1 TIP3W6553 66.588 9.607 57.662 0.00 0.00 WT2 +ATOM 28486 H2 TIP3W6553 68.028 9.943 57.985 0.00 0.00 WT2 +ATOM 28487 OH2 TIP3W6556 9.838 35.520 36.649 0.00 0.00 WT2 +ATOM 28488 H1 TIP3W6556 9.150 36.060 36.261 0.00 0.00 WT2 +ATOM 28489 H2 TIP3W6556 10.647 35.834 36.244 0.00 0.00 WT2 +ATOM 28490 OH2 TIP3W6600 31.669 46.503 54.137 0.00 0.00 WT2 +ATOM 28491 H1 TIP3W6600 30.738 46.307 54.235 0.00 0.00 WT2 +ATOM 28492 H2 TIP3W6600 31.703 47.452 54.014 0.00 0.00 WT2 +ATOM 28493 OH2 TIP3W6615 9.603 41.449 56.461 0.00 0.00 WT2 +ATOM 28494 H1 TIP3W6615 9.302 40.916 57.197 0.00 0.00 WT2 +ATOM 28495 H2 TIP3W6615 10.549 41.521 56.587 0.00 0.00 WT2 +ATOM 28496 OH2 TIP3W6636 68.446 35.392 64.524 0.00 0.00 WT2 +ATOM 28497 H1 TIP3W6636 69.353 35.090 64.569 0.00 0.00 WT2 +ATOM 28498 H2 TIP3W6636 68.310 35.608 63.602 0.00 0.00 WT2 +ATOM 28499 OH2 TIP3W6637 46.867 62.456 66.076 0.00 0.00 WT2 +ATOM 28500 H1 TIP3W6637 46.292 62.190 66.794 0.00 0.00 WT2 +ATOM 28501 H2 TIP3W6637 46.803 61.742 65.441 0.00 0.00 WT2 +ATOM 28502 OH2 TIP3W6639 32.698 45.883 5.632 0.00 0.00 WT2 +ATOM 28503 H1 TIP3W6639 33.476 45.366 5.423 0.00 0.00 WT2 +ATOM 28504 H2 TIP3W6639 32.218 45.938 4.806 0.00 0.00 WT2 +ATOM 28505 OH2 TIP3W6659 48.728 56.166 34.305 0.00 0.00 WT2 +ATOM 28506 H1 TIP3W6659 48.096 56.428 33.635 0.00 0.00 WT2 +ATOM 28507 H2 TIP3W6659 48.915 56.971 34.787 0.00 0.00 WT2 +ATOM 28508 OH2 TIP3W6661 35.093 69.467 19.925 0.00 0.00 WT2 +ATOM 28509 H1 TIP3W6661 34.325 69.972 20.192 0.00 0.00 WT2 +ATOM 28510 H2 TIP3W6661 34.870 69.130 19.057 0.00 0.00 WT2 +ATOM 28511 OH2 TIP3W6679 43.157 35.083 3.714 0.00 0.00 WT2 +ATOM 28512 H1 TIP3W6679 42.551 34.650 3.112 0.00 0.00 WT2 +ATOM 28513 H2 TIP3W6679 42.944 34.716 4.572 0.00 0.00 WT2 +ATOM 28514 OH2 TIP3W6681 10.155 26.819 2.501 0.00 0.00 WT2 +ATOM 28515 H1 TIP3W6681 9.644 27.554 2.841 0.00 0.00 WT2 +ATOM 28516 H2 TIP3W6681 11.060 27.031 2.730 0.00 0.00 WT2 +ATOM 28517 OH2 TIP3W6684 4.864 39.946 64.900 0.00 0.00 WT2 +ATOM 28518 H1 TIP3W6684 4.290 39.604 65.586 0.00 0.00 WT2 +ATOM 28519 H2 TIP3W6684 4.487 40.796 64.674 0.00 0.00 WT2 +ATOM 28520 OH2 TIP3W6698 23.971 70.732 0.974 0.00 0.00 WT2 +ATOM 28521 H1 TIP3W6698 23.628 69.898 0.651 0.00 0.00 WT2 +ATOM 28522 H2 TIP3W6698 24.919 70.607 1.001 0.00 0.00 WT2 +ATOM 28523 OH2 TIP3W6701 44.884 49.183 59.095 0.00 0.00 WT2 +ATOM 28524 H1 TIP3W6701 44.191 49.279 58.441 0.00 0.00 WT2 +ATOM 28525 H2 TIP3W6701 45.081 48.246 59.101 0.00 0.00 WT2 +ATOM 28526 OH2 TIP3W6740 25.889 49.630 15.691 0.00 0.00 WT2 +ATOM 28527 H1 TIP3W6740 25.455 50.062 16.426 0.00 0.00 WT2 +ATOM 28528 H2 TIP3W6740 25.826 50.260 14.972 0.00 0.00 WT2 +ATOM 28529 OH2 TIP3W6748 15.879 24.575 6.290 0.00 0.00 WT2 +ATOM 28530 H1 TIP3W6748 15.002 24.530 5.908 0.00 0.00 WT2 +ATOM 28531 H2 TIP3W6748 16.462 24.293 5.585 0.00 0.00 WT2 +ATOM 28532 OH2 TIP3W6762 11.757 28.067 67.420 0.00 0.00 WT2 +ATOM 28533 H1 TIP3W6762 10.985 28.630 67.482 0.00 0.00 WT2 +ATOM 28534 H2 TIP3W6762 12.432 28.530 67.917 0.00 0.00 WT2 +ATOM 28535 OH2 TIP3W6763 29.486 53.063 8.846 0.00 0.00 WT2 +ATOM 28536 H1 TIP3W6763 30.305 52.999 8.355 0.00 0.00 WT2 +ATOM 28537 H2 TIP3W6763 28.863 52.539 8.343 0.00 0.00 WT2 +ATOM 28538 OH2 TIP3W6765 52.271 42.737 48.271 0.00 0.00 WT2 +ATOM 28539 H1 TIP3W6765 52.940 42.704 47.588 0.00 0.00 WT2 +ATOM 28540 H2 TIP3W6765 51.849 43.588 48.153 0.00 0.00 WT2 +ATOM 28541 OH2 TIP3W6786 25.891 6.560 47.618 0.00 0.00 WT2 +ATOM 28542 H1 TIP3W6786 25.284 7.301 47.619 0.00 0.00 WT2 +ATOM 28543 H2 TIP3W6786 25.405 5.852 47.195 0.00 0.00 WT2 +ATOM 28544 OH2 TIP3W6807 64.210 2.687 18.973 0.00 0.00 WT2 +ATOM 28545 H1 TIP3W6807 63.421 3.006 19.412 0.00 0.00 WT2 +ATOM 28546 H2 TIP3W6807 63.882 2.195 18.220 0.00 0.00 WT2 +ATOM 28547 OH2 TIP3W6825 20.228 5.792 0.581 0.00 0.00 WT2 +ATOM 28548 H1 TIP3W6825 20.346 5.803 1.531 0.00 0.00 WT2 +ATOM 28549 H2 TIP3W6825 20.752 6.529 0.266 0.00 0.00 WT2 +ATOM 28550 OH2 TIP3W6826 10.766 49.409 50.501 0.00 0.00 WT2 +ATOM 28551 H1 TIP3W6826 11.291 50.206 50.582 0.00 0.00 WT2 +ATOM 28552 H2 TIP3W6826 10.041 49.537 51.113 0.00 0.00 WT2 +ATOM 28553 OH2 TIP3W6834 62.313 8.663 41.652 0.00 0.00 WT2 +ATOM 28554 H1 TIP3W6834 63.221 8.564 41.366 0.00 0.00 WT2 +ATOM 28555 H2 TIP3W6834 62.345 8.546 42.601 0.00 0.00 WT2 +ATOM 28556 OH2 TIP3W6846 55.354 39.254 56.863 0.00 0.00 WT2 +ATOM 28557 H1 TIP3W6846 56.291 39.265 56.670 0.00 0.00 WT2 +ATOM 28558 H2 TIP3W6846 55.224 38.459 57.380 0.00 0.00 WT2 +ATOM 28559 OH2 TIP3W6849 35.518 20.836 65.651 0.00 0.00 WT2 +ATOM 28560 H1 TIP3W6849 36.467 20.897 65.544 0.00 0.00 WT2 +ATOM 28561 H2 TIP3W6849 35.348 21.224 66.509 0.00 0.00 WT2 +ATOM 28562 OH2 TIP3W6866 9.293 50.863 17.045 0.00 0.00 WT2 +ATOM 28563 H1 TIP3W6866 8.651 50.194 16.809 0.00 0.00 WT2 +ATOM 28564 H2 TIP3W6866 9.077 51.610 16.486 0.00 0.00 WT2 +ATOM 28565 OH2 TIP3W6869 33.900 63.436 49.246 0.00 0.00 WT2 +ATOM 28566 H1 TIP3W6869 34.842 63.289 49.320 0.00 0.00 WT2 +ATOM 28567 H2 TIP3W6869 33.705 64.089 49.918 0.00 0.00 WT2 +ATOM 28568 OH2 TIP3W6886 51.869 22.883 28.178 0.00 0.00 WT2 +ATOM 28569 H1 TIP3W6886 52.502 22.445 28.747 0.00 0.00 WT2 +ATOM 28570 H2 TIP3W6886 51.922 22.407 27.349 0.00 0.00 WT2 +ATOM 28571 OH2 TIP3W6893 7.860 42.808 11.956 0.00 0.00 WT2 +ATOM 28572 H1 TIP3W6893 7.741 43.670 11.557 0.00 0.00 WT2 +ATOM 28573 H2 TIP3W6893 7.169 42.268 11.573 0.00 0.00 WT2 +ATOM 28574 OH2 TIP3W6913 43.860 39.670 20.744 0.00 0.00 WT2 +ATOM 28575 H1 TIP3W6913 43.090 39.420 20.234 0.00 0.00 WT2 +ATOM 28576 H2 TIP3W6913 44.480 38.953 20.611 0.00 0.00 WT2 +ATOM 28577 OH2 TIP3W6928 63.689 42.997 33.831 0.00 0.00 WT2 +ATOM 28578 H1 TIP3W6928 62.761 43.225 33.781 0.00 0.00 WT2 +ATOM 28579 H2 TIP3W6928 64.147 43.793 33.561 0.00 0.00 WT2 +ATOM 28580 OH2 TIP3W6930 61.294 46.412 46.182 0.00 0.00 WT2 +ATOM 28581 H1 TIP3W6930 61.960 46.250 45.514 0.00 0.00 WT2 +ATOM 28582 H2 TIP3W6930 60.685 47.025 45.770 0.00 0.00 WT2 +ATOM 28583 OH2 TIP3W6931 4.195 28.336 12.666 0.00 0.00 WT2 +ATOM 28584 H1 TIP3W6931 4.237 27.399 12.857 0.00 0.00 WT2 +ATOM 28585 H2 TIP3W6931 4.259 28.759 13.522 0.00 0.00 WT2 +ATOM 28586 OH2 TIP3W6933 20.561 41.033 3.378 0.00 0.00 WT2 +ATOM 28587 H1 TIP3W6933 21.314 40.459 3.520 0.00 0.00 WT2 +ATOM 28588 H2 TIP3W6933 20.245 41.237 4.258 0.00 0.00 WT2 +ATOM 28589 OH2 TIP3W6935 64.535 37.670 35.284 0.00 0.00 WT2 +ATOM 28590 H1 TIP3W6935 63.830 37.217 34.822 0.00 0.00 WT2 +ATOM 28591 H2 TIP3W6935 64.576 38.533 34.871 0.00 0.00 WT2 +ATOM 28592 OH2 TIP3W6953 48.870 4.593 28.191 0.00 0.00 WT2 +ATOM 28593 H1 TIP3W6953 49.619 4.206 28.644 0.00 0.00 WT2 +ATOM 28594 H2 TIP3W6953 48.143 3.998 28.378 0.00 0.00 WT2 +ATOM 28595 OH2 TIP3W6970 69.792 47.257 23.721 0.00 0.00 WT2 +ATOM 28596 H1 TIP3W6970 69.288 48.005 23.401 0.00 0.00 WT2 +ATOM 28597 H2 TIP3W6970 69.788 46.635 22.993 0.00 0.00 WT2 +ATOM 28598 OH2 TIP3W7011 9.496 21.629 34.570 0.00 0.00 WT2 +ATOM 28599 H1 TIP3W7011 10.010 21.019 34.041 0.00 0.00 WT2 +ATOM 28600 H2 TIP3W7011 9.724 21.412 35.475 0.00 0.00 WT2 +ATOM 28601 OH2 TIP3W7014 2.569 8.076 55.740 0.00 0.00 WT2 +ATOM 28602 H1 TIP3W7014 3.243 7.595 55.259 0.00 0.00 WT2 +ATOM 28603 H2 TIP3W7014 2.446 7.575 56.546 0.00 0.00 WT2 +ATOM 28604 OH2 TIP3W7017 39.604 59.177 36.554 0.00 0.00 WT2 +ATOM 28605 H1 TIP3W7017 38.830 59.740 36.563 0.00 0.00 WT2 +ATOM 28606 H2 TIP3W7017 39.328 58.382 37.010 0.00 0.00 WT2 +ATOM 28607 OH2 TIP3W7035 40.955 67.540 3.639 0.00 0.00 WT2 +ATOM 28608 H1 TIP3W7035 40.690 66.721 3.220 0.00 0.00 WT2 +ATOM 28609 H2 TIP3W7035 40.272 68.165 3.397 0.00 0.00 WT2 +ATOM 28610 OH2 TIP3W7039 30.418 25.184 10.492 0.00 0.00 WT2 +ATOM 28611 H1 TIP3W7039 29.919 25.282 9.682 0.00 0.00 WT2 +ATOM 28612 H2 TIP3W7039 31.138 24.597 10.261 0.00 0.00 WT2 +ATOM 28613 OH2 TIP3W7059 42.913 42.417 61.739 0.00 0.00 WT2 +ATOM 28614 H1 TIP3W7059 43.035 42.588 60.805 0.00 0.00 WT2 +ATOM 28615 H2 TIP3W7059 42.207 41.771 61.775 0.00 0.00 WT2 +ATOM 28616 OH2 TIP3W7076 51.677 54.121 14.532 0.00 0.00 WT2 +ATOM 28617 H1 TIP3W7076 52.609 53.947 14.670 0.00 0.00 WT2 +ATOM 28618 H2 TIP3W7076 51.364 54.440 15.378 0.00 0.00 WT2 +ATOM 28619 OH2 TIP3W7078 12.645 53.740 27.495 0.00 0.00 WT2 +ATOM 28620 H1 TIP3W7078 12.898 54.054 26.627 0.00 0.00 WT2 +ATOM 28621 H2 TIP3W7078 12.254 54.502 27.922 0.00 0.00 WT2 +ATOM 28622 OH2 TIP3W7100 12.914 27.485 3.114 0.00 0.00 WT2 +ATOM 28623 H1 TIP3W7100 13.324 27.306 2.268 0.00 0.00 WT2 +ATOM 28624 H2 TIP3W7100 13.203 26.767 3.677 0.00 0.00 WT2 +ATOM 28625 OH2 TIP3W7142 19.279 46.146 41.208 0.00 0.00 WT2 +ATOM 28626 H1 TIP3W7142 20.184 45.967 41.465 0.00 0.00 WT2 +ATOM 28627 H2 TIP3W7142 19.072 45.462 40.571 0.00 0.00 WT2 +ATOM 28628 OH2 TIP3W7143 10.500 66.133 17.354 0.00 0.00 WT2 +ATOM 28629 H1 TIP3W7143 9.825 65.494 17.584 0.00 0.00 WT2 +ATOM 28630 H2 TIP3W7143 11.303 65.784 17.741 0.00 0.00 WT2 +ATOM 28631 OH2 TIP3W7145 5.067 9.144 42.281 0.00 0.00 WT2 +ATOM 28632 H1 TIP3W7145 5.500 8.492 42.832 0.00 0.00 WT2 +ATOM 28633 H2 TIP3W7145 5.777 9.705 41.969 0.00 0.00 WT2 +ATOM 28634 OH2 TIP3W7146 66.324 20.386 10.686 0.00 0.00 WT2 +ATOM 28635 H1 TIP3W7146 65.753 20.855 10.079 0.00 0.00 WT2 +ATOM 28636 H2 TIP3W7146 67.011 20.015 10.131 0.00 0.00 WT2 +ATOM 28637 OH2 TIP3W7161 58.191 18.927 61.367 0.00 0.00 WT2 +ATOM 28638 H1 TIP3W7161 58.350 19.851 61.559 0.00 0.00 WT2 +ATOM 28639 H2 TIP3W7161 57.796 18.579 62.166 0.00 0.00 WT2 +ATOM 28640 OH2 TIP3W7179 33.884 52.577 16.873 0.00 0.00 WT2 +ATOM 28641 H1 TIP3W7179 34.298 52.470 16.016 0.00 0.00 WT2 +ATOM 28642 H2 TIP3W7179 33.117 53.124 16.702 0.00 0.00 WT2 +ATOM 28643 OH2 TIP3W7182 65.085 59.407 56.764 0.00 0.00 WT2 +ATOM 28644 H1 TIP3W7182 66.027 59.321 56.909 0.00 0.00 WT2 +ATOM 28645 H2 TIP3W7182 64.798 58.526 56.521 0.00 0.00 WT2 +ATOM 28646 OH2 TIP3W7185 29.701 36.521 11.315 0.00 0.00 WT2 +ATOM 28647 H1 TIP3W7185 30.526 36.699 11.766 0.00 0.00 WT2 +ATOM 28648 H2 TIP3W7185 29.646 35.566 11.282 0.00 0.00 WT2 +ATOM 28649 OH2 TIP3W7186 49.269 25.039 36.782 0.00 0.00 WT2 +ATOM 28650 H1 TIP3W7186 49.791 24.356 36.360 0.00 0.00 WT2 +ATOM 28651 H2 TIP3W7186 48.428 25.014 36.324 0.00 0.00 WT2 +ATOM 28652 OH2 TIP3W7189 42.201 43.696 56.617 0.00 0.00 WT2 +ATOM 28653 H1 TIP3W7189 41.664 43.054 56.153 0.00 0.00 WT2 +ATOM 28654 H2 TIP3W7189 43.042 43.681 56.160 0.00 0.00 WT2 +ATOM 28655 OH2 TIP3W7200 30.209 45.337 19.363 0.00 0.00 WT2 +ATOM 28656 H1 TIP3W7200 29.946 46.226 19.124 0.00 0.00 WT2 +ATOM 28657 H2 TIP3W7200 31.115 45.265 19.060 0.00 0.00 WT2 +ATOM 28658 OH2 TIP3W7203 18.153 52.674 66.943 0.00 0.00 WT2 +ATOM 28659 H1 TIP3W7203 18.674 52.209 66.289 0.00 0.00 WT2 +ATOM 28660 H2 TIP3W7203 18.128 53.578 66.632 0.00 0.00 WT2 +ATOM 28661 OH2 TIP3W7206 33.450 38.589 1.235 0.00 0.00 WT2 +ATOM 28662 H1 TIP3W7206 32.968 39.161 1.833 0.00 0.00 WT2 +ATOM 28663 H2 TIP3W7206 32.944 38.610 0.423 0.00 0.00 WT2 +ATOM 28664 OH2 TIP3W7207 5.281 26.051 3.523 0.00 0.00 WT2 +ATOM 28665 H1 TIP3W7207 5.278 25.551 4.340 0.00 0.00 WT2 +ATOM 28666 H2 TIP3W7207 4.773 25.516 2.913 0.00 0.00 WT2 +ATOM 28667 OH2 TIP3W7222 5.901 23.390 21.260 0.00 0.00 WT2 +ATOM 28668 H1 TIP3W7222 5.414 23.594 20.461 0.00 0.00 WT2 +ATOM 28669 H2 TIP3W7222 5.416 23.833 21.956 0.00 0.00 WT2 +ATOM 28670 OH2 TIP3W7230 11.558 70.082 41.704 0.00 0.00 WT2 +ATOM 28671 H1 TIP3W7230 11.422 71.007 41.497 0.00 0.00 WT2 +ATOM 28672 H2 TIP3W7230 12.289 69.817 41.145 0.00 0.00 WT2 +ATOM 28673 OH2 TIP3W7246 51.220 60.197 11.936 0.00 0.00 WT2 +ATOM 28674 H1 TIP3W7246 51.007 60.913 11.337 0.00 0.00 WT2 +ATOM 28675 H2 TIP3W7246 51.047 59.403 11.430 0.00 0.00 WT2 +ATOM 28676 OH2 TIP3W7264 48.717 5.448 11.545 0.00 0.00 WT2 +ATOM 28677 H1 TIP3W7264 48.469 4.660 12.027 0.00 0.00 WT2 +ATOM 28678 H2 TIP3W7264 48.012 6.070 11.723 0.00 0.00 WT2 +ATOM 28679 OH2 TIP3W7267 54.437 20.730 56.886 0.00 0.00 WT2 +ATOM 28680 H1 TIP3W7267 54.786 21.372 57.504 0.00 0.00 WT2 +ATOM 28681 H2 TIP3W7267 54.275 19.949 57.415 0.00 0.00 WT2 +ATOM 28682 OH2 TIP3W7311 66.825 25.736 45.547 0.00 0.00 WT2 +ATOM 28683 H1 TIP3W7311 66.647 26.676 45.587 0.00 0.00 WT2 +ATOM 28684 H2 TIP3W7311 66.333 25.367 46.280 0.00 0.00 WT2 +ATOM 28685 OH2 TIP3W7328 65.914 49.843 31.211 0.00 0.00 WT2 +ATOM 28686 H1 TIP3W7328 65.212 49.642 31.830 0.00 0.00 WT2 +ATOM 28687 H2 TIP3W7328 66.323 48.997 31.028 0.00 0.00 WT2 +ATOM 28688 OH2 TIP3W7351 56.370 15.791 67.150 0.00 0.00 WT2 +ATOM 28689 H1 TIP3W7351 55.786 15.735 66.394 0.00 0.00 WT2 +ATOM 28690 H2 TIP3W7351 57.051 16.408 66.882 0.00 0.00 WT2 +ATOM 28691 OH2 TIP3W7353 15.371 48.839 48.869 0.00 0.00 WT2 +ATOM 28692 H1 TIP3W7353 16.215 49.277 48.764 0.00 0.00 WT2 +ATOM 28693 H2 TIP3W7353 14.757 49.545 49.072 0.00 0.00 WT2 +ATOM 28694 OH2 TIP3W7354 69.559 58.987 8.978 0.00 0.00 WT2 +ATOM 28695 H1 TIP3W7354 69.116 58.223 8.608 0.00 0.00 WT2 +ATOM 28696 H2 TIP3W7354 70.185 58.622 9.603 0.00 0.00 WT2 +ATOM 28697 OH2 TIP3W7370 60.831 34.740 43.679 0.00 0.00 WT2 +ATOM 28698 H1 TIP3W7370 61.644 34.282 43.465 0.00 0.00 WT2 +ATOM 28699 H2 TIP3W7370 61.102 35.639 43.865 0.00 0.00 WT2 +ATOM 28700 OH2 TIP3W7381 59.959 69.714 9.757 0.00 0.00 WT2 +ATOM 28701 H1 TIP3W7381 60.417 69.682 8.917 0.00 0.00 WT2 +ATOM 28702 H2 TIP3W7381 59.796 70.645 9.907 0.00 0.00 WT2 +ATOM 28703 OH2 TIP3W7397 58.369 66.592 33.114 0.00 0.00 WT2 +ATOM 28704 H1 TIP3W7397 57.972 65.724 33.034 0.00 0.00 WT2 +ATOM 28705 H2 TIP3W7397 58.864 66.704 32.303 0.00 0.00 WT2 +ATOM 28706 OH2 TIP3W7434 13.257 66.816 39.911 0.00 0.00 WT2 +ATOM 28707 H1 TIP3W7434 14.133 66.735 40.287 0.00 0.00 WT2 +ATOM 28708 H2 TIP3W7434 13.164 67.749 39.719 0.00 0.00 WT2 +ATOM 28709 OH2 TIP3W7435 35.653 20.229 9.625 0.00 0.00 WT2 +ATOM 28710 H1 TIP3W7435 35.605 19.896 8.729 0.00 0.00 WT2 +ATOM 28711 H2 TIP3W7435 35.965 19.485 10.141 0.00 0.00 WT2 +ATOM 28712 OH2 TIP3W7439 31.543 29.863 16.440 0.00 0.00 WT2 +ATOM 28713 H1 TIP3W7439 31.163 28.994 16.565 0.00 0.00 WT2 +ATOM 28714 H2 TIP3W7439 31.820 29.876 15.524 0.00 0.00 WT2 +ATOM 28715 OH2 TIP3W7455 53.132 41.437 28.400 0.00 0.00 WT2 +ATOM 28716 H1 TIP3W7455 52.887 40.580 28.051 0.00 0.00 WT2 +ATOM 28717 H2 TIP3W7455 53.565 41.244 29.231 0.00 0.00 WT2 +ATOM 28718 OH2 TIP3W7475 3.423 49.628 18.355 0.00 0.00 WT2 +ATOM 28719 H1 TIP3W7475 4.368 49.654 18.206 0.00 0.00 WT2 +ATOM 28720 H2 TIP3W7475 3.234 50.436 18.832 0.00 0.00 WT2 +ATOM 28721 OH2 TIP3W7477 26.555 46.545 23.433 0.00 0.00 WT2 +ATOM 28722 H1 TIP3W7477 26.114 45.939 24.028 0.00 0.00 WT2 +ATOM 28723 H2 TIP3W7477 27.452 46.216 23.377 0.00 0.00 WT2 +ATOM 28724 OH2 TIP3W7479 71.196 14.542 5.223 0.00 0.00 WT2 +ATOM 28725 H1 TIP3W7479 70.707 14.205 5.974 0.00 0.00 WT2 +ATOM 28726 H2 TIP3W7479 70.613 15.190 4.827 0.00 0.00 WT2 +ATOM 28727 OH2 TIP3W7493 48.858 18.420 35.542 0.00 0.00 WT2 +ATOM 28728 H1 TIP3W7493 49.773 18.142 35.503 0.00 0.00 WT2 +ATOM 28729 H2 TIP3W7493 48.464 17.856 36.208 0.00 0.00 WT2 +ATOM 28730 OH2 TIP3W7499 38.582 47.573 59.175 0.00 0.00 WT2 +ATOM 28731 H1 TIP3W7499 39.502 47.710 58.948 0.00 0.00 WT2 +ATOM 28732 H2 TIP3W7499 38.534 47.771 60.110 0.00 0.00 WT2 +ATOM 28733 OH2 TIP3W7500 20.976 40.611 15.507 0.00 0.00 WT2 +ATOM 28734 H1 TIP3W7500 20.575 41.397 15.136 0.00 0.00 WT2 +ATOM 28735 H2 TIP3W7500 21.780 40.491 15.001 0.00 0.00 WT2 +ATOM 28736 OH2 TIP3W7518 18.275 38.420 2.398 0.00 0.00 WT2 +ATOM 28737 H1 TIP3W7518 19.168 38.552 2.714 0.00 0.00 WT2 +ATOM 28738 H2 TIP3W7518 18.289 38.742 1.497 0.00 0.00 WT2 +ATOM 28739 OH2 TIP3W7519 7.272 47.465 56.737 0.00 0.00 WT2 +ATOM 28740 H1 TIP3W7519 6.955 47.294 55.850 0.00 0.00 WT2 +ATOM 28741 H2 TIP3W7519 7.518 46.604 57.074 0.00 0.00 WT2 +ATOM 28742 OH2 TIP3W7544 67.204 43.252 48.620 0.00 0.00 WT2 +ATOM 28743 H1 TIP3W7544 67.542 43.378 49.507 0.00 0.00 WT2 +ATOM 28744 H2 TIP3W7544 67.877 42.734 48.178 0.00 0.00 WT2 +ATOM 28745 OH2 TIP3W7566 46.171 47.094 5.406 0.00 0.00 WT2 +ATOM 28746 H1 TIP3W7566 45.657 47.601 6.035 0.00 0.00 WT2 +ATOM 28747 H2 TIP3W7566 45.682 47.162 4.587 0.00 0.00 WT2 +ATOM 28748 OH2 TIP3W7582 4.058 40.367 9.121 0.00 0.00 WT2 +ATOM 28749 H1 TIP3W7582 3.800 40.423 8.201 0.00 0.00 WT2 +ATOM 28750 H2 TIP3W7582 3.643 39.564 9.437 0.00 0.00 WT2 +ATOM 28751 OH2 TIP3W7602 27.237 12.451 49.621 0.00 0.00 WT2 +ATOM 28752 H1 TIP3W7602 27.895 12.596 48.941 0.00 0.00 WT2 +ATOM 28753 H2 TIP3W7602 27.739 12.155 50.380 0.00 0.00 WT2 +ATOM 28754 OH2 TIP3W7603 18.381 2.250 33.825 0.00 0.00 WT2 +ATOM 28755 H1 TIP3W7603 17.563 1.797 34.027 0.00 0.00 WT2 +ATOM 28756 H2 TIP3W7603 19.028 1.550 33.737 0.00 0.00 WT2 +ATOM 28757 OH2 TIP3W7643 26.519 34.123 17.090 0.00 0.00 WT2 +ATOM 28758 H1 TIP3W7643 25.605 33.981 17.337 0.00 0.00 WT2 +ATOM 28759 H2 TIP3W7643 26.969 33.325 17.365 0.00 0.00 WT2 +ATOM 28760 OH2 TIP3W7644 47.920 54.074 39.536 0.00 0.00 WT2 +ATOM 28761 H1 TIP3W7644 47.129 54.030 40.073 0.00 0.00 WT2 +ATOM 28762 H2 TIP3W7644 47.744 54.773 38.906 0.00 0.00 WT2 +ATOM 28763 OH2 TIP3W7645 60.259 38.511 55.266 0.00 0.00 WT2 +ATOM 28764 H1 TIP3W7645 60.467 37.598 55.070 0.00 0.00 WT2 +ATOM 28765 H2 TIP3W7645 60.906 39.016 54.773 0.00 0.00 WT2 +ATOM 28766 OH2 TIP3W7650 57.077 30.109 13.225 0.00 0.00 WT2 +ATOM 28767 H1 TIP3W7650 57.945 30.514 13.196 0.00 0.00 WT2 +ATOM 28768 H2 TIP3W7650 57.242 29.207 13.499 0.00 0.00 WT2 +ATOM 28769 OH2 TIP3W7663 56.679 53.616 34.696 0.00 0.00 WT2 +ATOM 28770 H1 TIP3W7663 55.868 53.997 34.360 0.00 0.00 WT2 +ATOM 28771 H2 TIP3W7663 57.172 54.363 35.036 0.00 0.00 WT2 +ATOM 28772 OH2 TIP3W7669 24.777 25.786 56.843 0.00 0.00 WT2 +ATOM 28773 H1 TIP3W7669 25.732 25.834 56.784 0.00 0.00 WT2 +ATOM 28774 H2 TIP3W7669 24.552 26.380 57.559 0.00 0.00 WT2 +ATOM 28775 OH2 TIP3W7670 60.874 2.726 33.687 0.00 0.00 WT2 +ATOM 28776 H1 TIP3W7670 61.216 2.862 32.804 0.00 0.00 WT2 +ATOM 28777 H2 TIP3W7670 60.198 3.396 33.789 0.00 0.00 WT2 +ATOM 28778 OH2 TIP3W7688 19.095 59.348 22.975 0.00 0.00 WT2 +ATOM 28779 H1 TIP3W7688 19.242 59.046 22.079 0.00 0.00 WT2 +ATOM 28780 H2 TIP3W7688 18.180 59.628 22.987 0.00 0.00 WT2 +ATOM 28781 OH2 TIP3W7690 59.552 27.626 47.556 0.00 0.00 WT2 +ATOM 28782 H1 TIP3W7690 60.224 26.969 47.740 0.00 0.00 WT2 +ATOM 28783 H2 TIP3W7690 59.899 28.125 46.817 0.00 0.00 WT2 +ATOM 28784 OH2 TIP3W7708 59.933 22.139 27.019 0.00 0.00 WT2 +ATOM 28785 H1 TIP3W7708 59.124 22.339 26.549 0.00 0.00 WT2 +ATOM 28786 H2 TIP3W7708 59.643 21.723 27.831 0.00 0.00 WT2 +ATOM 28787 OH2 TIP3W7711 67.376 30.888 69.123 0.00 0.00 WT2 +ATOM 28788 H1 TIP3W7711 67.624 30.005 69.398 0.00 0.00 WT2 +ATOM 28789 H2 TIP3W7711 68.190 31.276 68.802 0.00 0.00 WT2 +ATOM 28790 OH2 TIP3W7748 5.451 60.662 51.462 0.00 0.00 WT2 +ATOM 28791 H1 TIP3W7748 4.963 59.892 51.171 0.00 0.00 WT2 +ATOM 28792 H2 TIP3W7748 4.848 61.393 51.325 0.00 0.00 WT2 +ATOM 28793 OH2 TIP3W7750 52.130 42.887 38.944 0.00 0.00 WT2 +ATOM 28794 H1 TIP3W7750 51.287 42.451 39.073 0.00 0.00 WT2 +ATOM 28795 H2 TIP3W7750 52.481 42.497 38.143 0.00 0.00 WT2 +ATOM 28796 OH2 TIP3W7751 36.769 42.625 23.386 0.00 0.00 WT2 +ATOM 28797 H1 TIP3W7751 36.048 42.075 23.079 0.00 0.00 WT2 +ATOM 28798 H2 TIP3W7751 37.156 42.983 22.587 0.00 0.00 WT2 +ATOM 28799 OH2 TIP3W7752 60.980 11.369 28.814 0.00 0.00 WT2 +ATOM 28800 H1 TIP3W7752 61.682 11.019 29.363 0.00 0.00 WT2 +ATOM 28801 H2 TIP3W7752 61.431 11.756 28.064 0.00 0.00 WT2 +ATOM 28802 OH2 TIP3W7754 13.828 36.944 10.014 0.00 0.00 WT2 +ATOM 28803 H1 TIP3W7754 12.915 37.230 9.971 0.00 0.00 WT2 +ATOM 28804 H2 TIP3W7754 14.178 37.376 10.793 0.00 0.00 WT2 +ATOM 28805 OH2 TIP3W7771 23.083 1.654 46.547 0.00 0.00 WT2 +ATOM 28806 H1 TIP3W7771 22.569 0.899 46.258 0.00 0.00 WT2 +ATOM 28807 H2 TIP3W7771 23.960 1.493 46.199 0.00 0.00 WT2 +ATOM 28808 OH2 TIP3W7773 49.297 53.842 2.292 0.00 0.00 WT2 +ATOM 28809 H1 TIP3W7773 48.960 53.028 1.918 0.00 0.00 WT2 +ATOM 28810 H2 TIP3W7773 49.172 53.741 3.236 0.00 0.00 WT2 +ATOM 28811 OH2 TIP3W7795 35.828 59.542 67.132 0.00 0.00 WT2 +ATOM 28812 H1 TIP3W7795 36.587 60.123 67.173 0.00 0.00 WT2 +ATOM 28813 H2 TIP3W7795 35.496 59.643 66.240 0.00 0.00 WT2 +ATOM 28814 OH2 TIP3W7806 13.522 67.926 52.991 0.00 0.00 WT2 +ATOM 28815 H1 TIP3W7806 13.972 67.282 53.538 0.00 0.00 WT2 +ATOM 28816 H2 TIP3W7806 13.453 68.704 53.544 0.00 0.00 WT2 +ATOM 28817 OH2 TIP3W7811 2.048 65.001 70.071 0.00 0.00 WT2 +ATOM 28818 H1 TIP3W7811 2.864 65.065 70.567 0.00 0.00 WT2 +ATOM 28819 H2 TIP3W7811 2.060 65.762 69.490 0.00 0.00 WT2 +ATOM 28820 OH2 TIP3W7813 43.680 3.944 62.934 0.00 0.00 WT2 +ATOM 28821 H1 TIP3W7813 43.779 3.443 63.743 0.00 0.00 WT2 +ATOM 28822 H2 TIP3W7813 44.568 4.010 62.582 0.00 0.00 WT2 +ATOM 28823 OH2 TIP3W7832 56.895 18.386 63.793 0.00 0.00 WT2 +ATOM 28824 H1 TIP3W7832 56.969 19.176 64.329 0.00 0.00 WT2 +ATOM 28825 H2 TIP3W7832 56.178 17.892 64.190 0.00 0.00 WT2 +ATOM 28826 OH2 TIP3W7833 5.799 31.449 46.365 0.00 0.00 WT2 +ATOM 28827 H1 TIP3W7833 6.057 30.557 46.598 0.00 0.00 WT2 +ATOM 28828 H2 TIP3W7833 4.887 31.369 46.083 0.00 0.00 WT2 +ATOM 28829 OH2 TIP3W7853 14.517 35.517 36.842 0.00 0.00 WT2 +ATOM 28830 H1 TIP3W7853 15.383 35.252 36.535 0.00 0.00 WT2 +ATOM 28831 H2 TIP3W7853 14.659 35.796 37.747 0.00 0.00 WT2 +ATOM 28832 OH2 TIP3W7859 45.089 46.042 63.343 0.00 0.00 WT2 +ATOM 28833 H1 TIP3W7859 44.897 45.113 63.468 0.00 0.00 WT2 +ATOM 28834 H2 TIP3W7859 45.885 46.193 63.852 0.00 0.00 WT2 +ATOM 28835 OH2 TIP3W7872 38.222 53.289 35.910 0.00 0.00 WT2 +ATOM 28836 H1 TIP3W7872 38.627 53.035 36.740 0.00 0.00 WT2 +ATOM 28837 H2 TIP3W7872 37.507 53.874 36.162 0.00 0.00 WT2 +ATOM 28838 OH2 TIP3W7875 67.761 58.927 61.354 0.00 0.00 WT2 +ATOM 28839 H1 TIP3W7875 67.894 58.614 62.249 0.00 0.00 WT2 +ATOM 28840 H2 TIP3W7875 67.583 58.135 60.847 0.00 0.00 WT2 +ATOM 28841 OH2 TIP3W7880 45.484 11.166 4.592 0.00 0.00 WT2 +ATOM 28842 H1 TIP3W7880 45.214 10.253 4.489 0.00 0.00 WT2 +ATOM 28843 H2 TIP3W7880 46.286 11.121 5.112 0.00 0.00 WT2 +ATOM 28844 OH2 TIP3W7919 59.535 23.815 63.861 0.00 0.00 WT2 +ATOM 28845 H1 TIP3W7919 58.601 23.715 63.675 0.00 0.00 WT2 +ATOM 28846 H2 TIP3W7919 59.565 24.231 64.722 0.00 0.00 WT2 +ATOM 28847 OH2 TIP3W7920 50.751 63.120 0.489 0.00 0.00 WT2 +ATOM 28848 H1 TIP3W7920 50.798 63.649 -0.308 0.00 0.00 WT2 +ATOM 28849 H2 TIP3W7920 51.615 62.713 0.557 0.00 0.00 WT2 +ATOM 28850 OH2 TIP3W7933 51.846 33.979 50.535 0.00 0.00 WT2 +ATOM 28851 H1 TIP3W7933 50.901 33.964 50.686 0.00 0.00 WT2 +ATOM 28852 H2 TIP3W7933 51.941 33.830 49.594 0.00 0.00 WT2 +ATOM 28853 OH2 TIP3W7938 68.426 56.988 25.113 0.00 0.00 WT2 +ATOM 28854 H1 TIP3W7938 68.506 57.746 24.533 0.00 0.00 WT2 +ATOM 28855 H2 TIP3W7938 67.568 56.618 24.906 0.00 0.00 WT2 +ATOM 28856 OH2 TIP3W7959 47.299 64.269 61.700 0.00 0.00 WT2 +ATOM 28857 H1 TIP3W7959 47.647 63.684 61.028 0.00 0.00 WT2 +ATOM 28858 H2 TIP3W7959 46.377 64.380 61.468 0.00 0.00 WT2 +ATOM 28859 OH2 TIP3W7979 4.320 38.870 52.559 0.00 0.00 WT2 +ATOM 28860 H1 TIP3W7979 3.753 39.142 53.281 0.00 0.00 WT2 +ATOM 28861 H2 TIP3W7979 4.249 37.916 52.545 0.00 0.00 WT2 +ATOM 28862 OH2 TIP3W7981 70.720 2.191 1.349 0.00 0.00 WT2 +ATOM 28863 H1 TIP3W7981 70.079 1.845 1.968 0.00 0.00 WT2 +ATOM 28864 H2 TIP3W7981 71.166 2.889 1.830 0.00 0.00 WT2 +ATOM 28865 OH2 TIP3W8020 63.447 57.222 55.831 0.00 0.00 WT2 +ATOM 28866 H1 TIP3W8020 63.040 56.795 55.076 0.00 0.00 WT2 +ATOM 28867 H2 TIP3W8020 64.013 56.550 56.210 0.00 0.00 WT2 +ATOM 28868 OH2 TIP3W8023 8.929 5.211 14.510 0.00 0.00 WT2 +ATOM 28869 H1 TIP3W8023 8.966 4.259 14.604 0.00 0.00 WT2 +ATOM 28870 H2 TIP3W8023 9.278 5.379 13.635 0.00 0.00 WT2 +ATOM 28871 OH2 TIP3W8040 59.792 35.595 39.787 0.00 0.00 WT2 +ATOM 28872 H1 TIP3W8040 60.267 36.223 40.332 0.00 0.00 WT2 +ATOM 28873 H2 TIP3W8040 59.813 35.976 38.909 0.00 0.00 WT2 +ATOM 28874 OH2 TIP3W8041 65.920 24.598 35.540 0.00 0.00 WT2 +ATOM 28875 H1 TIP3W8041 65.246 24.801 34.891 0.00 0.00 WT2 +ATOM 28876 H2 TIP3W8041 66.617 25.231 35.369 0.00 0.00 WT2 +ATOM 28877 OH2 TIP3W8047 22.486 40.937 37.537 0.00 0.00 WT2 +ATOM 28878 H1 TIP3W8047 21.572 40.685 37.405 0.00 0.00 WT2 +ATOM 28879 H2 TIP3W8047 22.917 40.133 37.826 0.00 0.00 WT2 +ATOM 28880 OH2 TIP3W8087 1.241 61.452 68.400 0.00 0.00 WT2 +ATOM 28881 H1 TIP3W8087 2.186 61.301 68.386 0.00 0.00 WT2 +ATOM 28882 H2 TIP3W8087 0.978 61.249 69.298 0.00 0.00 WT2 +ATOM 28883 OH2 TIP3W8106 46.215 20.001 31.533 0.00 0.00 WT2 +ATOM 28884 H1 TIP3W8106 45.876 20.754 32.017 0.00 0.00 WT2 +ATOM 28885 H2 TIP3W8106 45.600 19.884 30.809 0.00 0.00 WT2 +ATOM 28886 OH2 TIP3W8107 23.179 23.904 10.720 0.00 0.00 WT2 +ATOM 28887 H1 TIP3W8107 24.037 23.559 10.968 0.00 0.00 WT2 +ATOM 28888 H2 TIP3W8107 23.207 24.826 10.978 0.00 0.00 WT2 +ATOM 28889 OH2 TIP3W8109 57.490 10.472 34.718 0.00 0.00 WT2 +ATOM 28890 H1 TIP3W8109 56.715 10.354 35.267 0.00 0.00 WT2 +ATOM 28891 H2 TIP3W8109 58.180 9.986 35.169 0.00 0.00 WT2 +ATOM 28892 OH2 TIP3W8111 34.757 32.580 55.253 0.00 0.00 WT2 +ATOM 28893 H1 TIP3W8111 35.704 32.668 55.142 0.00 0.00 WT2 +ATOM 28894 H2 TIP3W8111 34.382 33.175 54.604 0.00 0.00 WT2 +ATOM 28895 OH2 TIP3W8126 47.355 24.166 8.730 0.00 0.00 WT2 +ATOM 28896 H1 TIP3W8126 46.523 24.626 8.831 0.00 0.00 WT2 +ATOM 28897 H2 TIP3W8126 48.019 24.814 8.968 0.00 0.00 WT2 +ATOM 28898 OH2 TIP3W8129 23.466 38.614 49.523 0.00 0.00 WT2 +ATOM 28899 H1 TIP3W8129 23.351 39.561 49.451 0.00 0.00 WT2 +ATOM 28900 H2 TIP3W8129 23.712 38.470 50.437 0.00 0.00 WT2 +ATOM 28901 OH2 TIP3W8169 69.012 39.543 26.063 0.00 0.00 WT2 +ATOM 28902 H1 TIP3W8169 69.206 40.462 25.877 0.00 0.00 WT2 +ATOM 28903 H2 TIP3W8169 68.903 39.142 25.200 0.00 0.00 WT2 +ATOM 28904 OH2 TIP3W8171 41.201 12.503 34.273 0.00 0.00 WT2 +ATOM 28905 H1 TIP3W8171 42.113 12.602 34.001 0.00 0.00 WT2 +ATOM 28906 H2 TIP3W8171 40.982 11.597 34.052 0.00 0.00 WT2 +ATOM 28907 OH2 TIP3W8192 58.739 59.539 36.504 0.00 0.00 WT2 +ATOM 28908 H1 TIP3W8192 59.353 60.249 36.693 0.00 0.00 WT2 +ATOM 28909 H2 TIP3W8192 59.292 58.764 36.406 0.00 0.00 WT2 +ATOM 28910 OH2 TIP3W8211 23.832 24.793 63.655 0.00 0.00 WT2 +ATOM 28911 H1 TIP3W8211 24.530 24.142 63.585 0.00 0.00 WT2 +ATOM 28912 H2 TIP3W8211 23.069 24.297 63.952 0.00 0.00 WT2 +ATOM 28913 OH2 TIP3W8231 31.697 4.620 9.423 0.00 0.00 WT2 +ATOM 28914 H1 TIP3W8231 31.085 4.327 8.748 0.00 0.00 WT2 +ATOM 28915 H2 TIP3W8231 31.220 4.509 10.245 0.00 0.00 WT2 +ATOM 28916 OH2 TIP3W8233 52.026 25.884 28.564 0.00 0.00 WT2 +ATOM 28917 H1 TIP3W8233 52.026 24.955 28.795 0.00 0.00 WT2 +ATOM 28918 H2 TIP3W8233 52.041 25.893 27.607 0.00 0.00 WT2 +ATOM 28919 OH2 TIP3W8254 69.699 16.147 3.414 0.00 0.00 WT2 +ATOM 28920 H1 TIP3W8254 69.718 16.664 4.219 0.00 0.00 WT2 +ATOM 28921 H2 TIP3W8254 70.460 16.448 2.918 0.00 0.00 WT2 +ATOM 28922 OH2 TIP3W8278 31.973 67.623 28.505 0.00 0.00 WT2 +ATOM 28923 H1 TIP3W8278 32.406 67.052 29.140 0.00 0.00 WT2 +ATOM 28924 H2 TIP3W8278 32.199 67.248 27.653 0.00 0.00 WT2 +ATOM 28925 OH2 TIP3W8296 50.375 56.628 42.474 0.00 0.00 WT2 +ATOM 28926 H1 TIP3W8296 51.190 56.140 42.354 0.00 0.00 WT2 +ATOM 28927 H2 TIP3W8296 50.657 57.517 42.686 0.00 0.00 WT2 +ATOM 28928 OH2 TIP3W8319 63.910 36.448 3.478 0.00 0.00 WT2 +ATOM 28929 H1 TIP3W8319 63.628 37.300 3.145 0.00 0.00 WT2 +ATOM 28930 H2 TIP3W8319 64.856 36.537 3.594 0.00 0.00 WT2 +ATOM 28931 OH2 TIP3W8338 31.124 49.012 40.628 0.00 0.00 WT2 +ATOM 28932 H1 TIP3W8338 31.678 48.651 39.937 0.00 0.00 WT2 +ATOM 28933 H2 TIP3W8338 30.283 48.568 40.519 0.00 0.00 WT2 +ATOM 28934 OH2 TIP3W8367 46.298 38.755 14.743 0.00 0.00 WT2 +ATOM 28935 H1 TIP3W8367 46.804 38.938 15.535 0.00 0.00 WT2 +ATOM 28936 H2 TIP3W8367 45.424 38.534 15.063 0.00 0.00 WT2 +ATOM 28937 OH2 TIP3W8378 69.557 3.062 54.346 0.00 0.00 WT2 +ATOM 28938 H1 TIP3W8378 69.619 2.108 54.292 0.00 0.00 WT2 +ATOM 28939 H2 TIP3W8378 69.865 3.273 55.227 0.00 0.00 WT2 +ATOM 28940 OH2 TIP3W8379 12.231 65.723 48.118 0.00 0.00 WT2 +ATOM 28941 H1 TIP3W8379 12.454 66.407 47.487 0.00 0.00 WT2 +ATOM 28942 H2 TIP3W8379 13.052 65.543 48.577 0.00 0.00 WT2 +ATOM 28943 OH2 TIP3W8380 42.530 2.311 1.792 0.00 0.00 WT2 +ATOM 28944 H1 TIP3W8380 41.804 2.375 1.172 0.00 0.00 WT2 +ATOM 28945 H2 TIP3W8380 42.155 2.580 2.630 0.00 0.00 WT2 +ATOM 28946 OH2 TIP3W8381 32.698 46.892 42.946 0.00 0.00 WT2 +ATOM 28947 H1 TIP3W8381 32.565 47.828 43.098 0.00 0.00 WT2 +ATOM 28948 H2 TIP3W8381 31.854 46.580 42.619 0.00 0.00 WT2 +ATOM 28949 OH2 TIP3W8403 65.904 0.616 62.583 0.00 0.00 WT2 +ATOM 28950 H1 TIP3W8403 66.609 1.059 62.109 0.00 0.00 WT2 +ATOM 28951 H2 TIP3W8403 65.135 0.723 62.024 0.00 0.00 WT2 +ATOM 28952 OH2 TIP3W8425 29.736 45.105 4.389 0.00 0.00 WT2 +ATOM 28953 H1 TIP3W8425 29.388 44.643 3.626 0.00 0.00 WT2 +ATOM 28954 H2 TIP3W8425 30.169 45.878 4.025 0.00 0.00 WT2 +ATOM 28955 OH2 TIP3W8442 28.383 46.294 16.686 0.00 0.00 WT2 +ATOM 28956 H1 TIP3W8442 28.585 46.751 17.503 0.00 0.00 WT2 +ATOM 28957 H2 TIP3W8442 27.949 45.487 16.964 0.00 0.00 WT2 +ATOM 28958 OH2 TIP3W8444 50.004 34.647 7.745 0.00 0.00 WT2 +ATOM 28959 H1 TIP3W8444 49.409 33.901 7.825 0.00 0.00 WT2 +ATOM 28960 H2 TIP3W8444 49.428 35.410 7.696 0.00 0.00 WT2 +ATOM 28961 OH2 TIP3W8449 64.221 19.004 33.945 0.00 0.00 WT2 +ATOM 28962 H1 TIP3W8449 64.387 18.686 33.057 0.00 0.00 WT2 +ATOM 28963 H2 TIP3W8449 63.866 18.246 34.409 0.00 0.00 WT2 +ATOM 28964 OH2 TIP3W8463 7.514 55.098 64.286 0.00 0.00 WT2 +ATOM 28965 H1 TIP3W8463 6.817 54.653 63.804 0.00 0.00 WT2 +ATOM 28966 H2 TIP3W8463 8.008 55.569 63.615 0.00 0.00 WT2 +ATOM 28967 OH2 TIP3W8465 40.754 58.931 23.862 0.00 0.00 WT2 +ATOM 28968 H1 TIP3W8465 40.141 58.198 23.812 0.00 0.00 WT2 +ATOM 28969 H2 TIP3W8465 41.531 58.627 23.393 0.00 0.00 WT2 +ATOM 28970 OH2 TIP3W8466 63.953 42.193 22.642 0.00 0.00 WT2 +ATOM 28971 H1 TIP3W8466 63.005 42.108 22.545 0.00 0.00 WT2 +ATOM 28972 H2 TIP3W8466 64.070 42.641 23.480 0.00 0.00 WT2 +ATOM 28973 OH2 TIP3W8486 59.990 2.228 10.864 0.00 0.00 WT2 +ATOM 28974 H1 TIP3W8486 60.112 2.482 11.779 0.00 0.00 WT2 +ATOM 28975 H2 TIP3W8486 60.629 2.753 10.382 0.00 0.00 WT2 +ATOM 28976 OH2 TIP3W8487 18.823 6.148 9.865 0.00 0.00 WT2 +ATOM 28977 H1 TIP3W8487 19.704 5.792 9.984 0.00 0.00 WT2 +ATOM 28978 H2 TIP3W8487 18.831 6.520 8.983 0.00 0.00 WT2 +ATOM 28979 OH2 TIP3W8488 21.309 69.966 57.120 0.00 0.00 WT2 +ATOM 28980 H1 TIP3W8488 21.621 70.870 57.162 0.00 0.00 WT2 +ATOM 28981 H2 TIP3W8488 20.848 69.832 57.948 0.00 0.00 WT2 +ATOM 28982 OH2 TIP3W8505 66.166 61.276 31.828 0.00 0.00 WT2 +ATOM 28983 H1 TIP3W8505 65.457 60.633 31.858 0.00 0.00 WT2 +ATOM 28984 H2 TIP3W8505 65.781 62.075 32.186 0.00 0.00 WT2 +ATOM 28985 OH2 TIP3W8506 39.666 27.453 63.762 0.00 0.00 WT2 +ATOM 28986 H1 TIP3W8506 40.226 27.834 64.439 0.00 0.00 WT2 +ATOM 28987 H2 TIP3W8506 39.302 26.666 64.167 0.00 0.00 WT2 +ATOM 28988 OH2 TIP3W8528 33.829 39.955 51.543 0.00 0.00 WT2 +ATOM 28989 H1 TIP3W8528 33.546 40.735 51.067 0.00 0.00 WT2 +ATOM 28990 H2 TIP3W8528 34.212 40.294 52.352 0.00 0.00 WT2 +ATOM 28991 OH2 TIP3W8532 36.777 37.905 57.851 0.00 0.00 WT2 +ATOM 28992 H1 TIP3W8532 37.534 38.427 58.118 0.00 0.00 WT2 +ATOM 28993 H2 TIP3W8532 37.127 37.288 57.207 0.00 0.00 WT2 +ATOM 28994 OH2 TIP3W8543 48.032 18.123 8.436 0.00 0.00 WT2 +ATOM 28995 H1 TIP3W8543 47.901 17.499 9.151 0.00 0.00 WT2 +ATOM 28996 H2 TIP3W8543 47.152 18.436 8.228 0.00 0.00 WT2 +ATOM 28997 OH2 TIP3W8548 15.970 69.760 69.270 0.00 0.00 WT2 +ATOM 28998 H1 TIP3W8548 16.774 69.240 69.286 0.00 0.00 WT2 +ATOM 28999 H2 TIP3W8548 15.506 69.460 68.488 0.00 0.00 WT2 +ATOM 29000 OH2 TIP3W8550 19.117 20.182 9.000 0.00 0.00 WT2 +ATOM 29001 H1 TIP3W8550 18.405 20.803 8.847 0.00 0.00 WT2 +ATOM 29002 H2 TIP3W8550 19.112 20.039 9.946 0.00 0.00 WT2 +ATOM 29003 OH2 TIP3W8551 56.293 48.220 26.465 0.00 0.00 WT2 +ATOM 29004 H1 TIP3W8551 57.239 48.076 26.457 0.00 0.00 WT2 +ATOM 29005 H2 TIP3W8551 56.170 48.973 27.044 0.00 0.00 WT2 +ATOM 29006 OH2 TIP3W8572 6.207 37.596 41.305 0.00 0.00 WT2 +ATOM 29007 H1 TIP3W8572 5.321 37.243 41.220 0.00 0.00 WT2 +ATOM 29008 H2 TIP3W8572 6.752 37.002 40.788 0.00 0.00 WT2 +ATOM 29009 OH2 TIP3W8589 40.305 0.794 13.200 0.00 0.00 WT2 +ATOM 29010 H1 TIP3W8589 39.833 0.331 13.892 0.00 0.00 WT2 +ATOM 29011 H2 TIP3W8589 40.303 0.187 12.460 0.00 0.00 WT2 +ATOM 29012 OH2 TIP3W8590 45.508 52.635 46.174 0.00 0.00 WT2 +ATOM 29013 H1 TIP3W8590 45.773 53.371 46.726 0.00 0.00 WT2 +ATOM 29014 H2 TIP3W8590 45.858 52.846 45.309 0.00 0.00 WT2 +ATOM 29015 OH2 TIP3W8593 24.301 49.040 65.766 0.00 0.00 WT2 +ATOM 29016 H1 TIP3W8593 23.907 48.654 64.984 0.00 0.00 WT2 +ATOM 29017 H2 TIP3W8593 23.619 49.607 66.124 0.00 0.00 WT2 +ATOM 29018 OH2 TIP3W8611 29.560 44.638 57.083 0.00 0.00 WT2 +ATOM 29019 H1 TIP3W8611 29.444 44.924 57.989 0.00 0.00 WT2 +ATOM 29020 H2 TIP3W8611 28.716 44.256 56.842 0.00 0.00 WT2 +ATOM 29021 OH2 TIP3W8613 8.314 26.827 37.415 0.00 0.00 WT2 +ATOM 29022 H1 TIP3W8613 8.540 27.746 37.562 0.00 0.00 WT2 +ATOM 29023 H2 TIP3W8613 8.420 26.703 36.472 0.00 0.00 WT2 +ATOM 29024 OH2 TIP3W8632 20.283 33.687 66.685 0.00 0.00 WT2 +ATOM 29025 H1 TIP3W8632 19.933 33.074 67.332 0.00 0.00 WT2 +ATOM 29026 H2 TIP3W8632 21.223 33.714 66.863 0.00 0.00 WT2 +ATOM 29027 OH2 TIP3W8634 19.756 53.004 54.615 0.00 0.00 WT2 +ATOM 29028 H1 TIP3W8634 20.648 53.325 54.748 0.00 0.00 WT2 +ATOM 29029 H2 TIP3W8634 19.851 52.285 53.990 0.00 0.00 WT2 +ATOM 29030 OH2 TIP3W8653 21.235 67.488 1.169 0.00 0.00 WT2 +ATOM 29031 H1 TIP3W8653 21.525 68.154 0.545 0.00 0.00 WT2 +ATOM 29032 H2 TIP3W8653 22.045 67.130 1.532 0.00 0.00 WT2 +ATOM 29033 OH2 TIP3W8675 18.610 2.460 45.470 0.00 0.00 WT2 +ATOM 29034 H1 TIP3W8675 18.133 2.661 44.665 0.00 0.00 WT2 +ATOM 29035 H2 TIP3W8675 17.938 2.143 46.074 0.00 0.00 WT2 +ATOM 29036 OH2 TIP3W8677 19.659 16.631 44.337 0.00 0.00 WT2 +ATOM 29037 H1 TIP3W8677 19.651 15.719 44.628 0.00 0.00 WT2 +ATOM 29038 H2 TIP3W8677 19.575 17.141 45.143 0.00 0.00 WT2 +ATOM 29039 OH2 TIP3W8679 9.114 3.530 10.733 0.00 0.00 WT2 +ATOM 29040 H1 TIP3W8679 8.519 4.223 11.019 0.00 0.00 WT2 +ATOM 29041 H2 TIP3W8679 9.868 3.996 10.371 0.00 0.00 WT2 +ATOM 29042 OH2 TIP3W8691 67.696 32.058 50.791 0.00 0.00 WT2 +ATOM 29043 H1 TIP3W8691 67.976 31.653 51.612 0.00 0.00 WT2 +ATOM 29044 H2 TIP3W8691 67.660 31.333 50.166 0.00 0.00 WT2 +ATOM 29045 OH2 TIP3W8695 10.843 44.399 44.917 0.00 0.00 WT2 +ATOM 29046 H1 TIP3W8695 10.682 44.217 45.843 0.00 0.00 WT2 +ATOM 29047 H2 TIP3W8695 10.317 45.176 44.730 0.00 0.00 WT2 +ATOM 29048 OH2 TIP3W8696 59.682 22.039 5.973 0.00 0.00 WT2 +ATOM 29049 H1 TIP3W8696 59.226 21.200 5.911 0.00 0.00 WT2 +ATOM 29050 H2 TIP3W8696 59.563 22.441 5.112 0.00 0.00 WT2 +ATOM 29051 OH2 TIP3W8697 9.751 7.587 15.965 0.00 0.00 WT2 +ATOM 29052 H1 TIP3W8697 8.961 7.882 16.418 0.00 0.00 WT2 +ATOM 29053 H2 TIP3W8697 9.426 7.091 15.213 0.00 0.00 WT2 +ATOM 29054 OH2 TIP3W8715 35.481 57.334 52.776 0.00 0.00 WT2 +ATOM 29055 H1 TIP3W8715 35.300 56.504 52.336 0.00 0.00 WT2 +ATOM 29056 H2 TIP3W8715 36.417 57.302 52.975 0.00 0.00 WT2 +ATOM 29057 OH2 TIP3W8717 17.837 63.140 17.256 0.00 0.00 WT2 +ATOM 29058 H1 TIP3W8717 17.580 63.980 17.637 0.00 0.00 WT2 +ATOM 29059 H2 TIP3W8717 17.637 62.497 17.936 0.00 0.00 WT2 +ATOM 29060 OH2 TIP3W8738 15.246 51.947 58.860 0.00 0.00 WT2 +ATOM 29061 H1 TIP3W8738 14.360 51.584 58.860 0.00 0.00 WT2 +ATOM 29062 H2 TIP3W8738 15.819 51.180 58.876 0.00 0.00 WT2 +ATOM 29063 OH2 TIP3W8754 28.385 59.149 54.942 0.00 0.00 WT2 +ATOM 29064 H1 TIP3W8754 28.737 59.327 55.814 0.00 0.00 WT2 +ATOM 29065 H2 TIP3W8754 27.720 59.825 54.809 0.00 0.00 WT2 +ATOM 29066 OH2 TIP3W8757 58.646 18.394 22.969 0.00 0.00 WT2 +ATOM 29067 H1 TIP3W8757 59.259 18.824 23.565 0.00 0.00 WT2 +ATOM 29068 H2 TIP3W8757 58.853 17.463 23.042 0.00 0.00 WT2 +ATOM 29069 OH2 TIP3W8761 30.484 62.604 41.951 0.00 0.00 WT2 +ATOM 29070 H1 TIP3W8761 30.155 63.502 41.909 0.00 0.00 WT2 +ATOM 29071 H2 TIP3W8761 30.954 62.558 42.783 0.00 0.00 WT2 +ATOM 29072 OH2 TIP3W8778 35.176 58.328 34.627 0.00 0.00 WT2 +ATOM 29073 H1 TIP3W8778 35.070 57.914 35.484 0.00 0.00 WT2 +ATOM 29074 H2 TIP3W8778 34.494 57.933 34.084 0.00 0.00 WT2 +ATOM 29075 OH2 TIP3W8780 51.637 59.418 16.742 0.00 0.00 WT2 +ATOM 29076 H1 TIP3W8780 51.184 60.017 16.148 0.00 0.00 WT2 +ATOM 29077 H2 TIP3W8780 52.558 59.481 16.489 0.00 0.00 WT2 +ATOM 29078 OH2 TIP3W8823 62.545 34.872 37.519 0.00 0.00 WT2 +ATOM 29079 H1 TIP3W8823 63.266 35.407 37.852 0.00 0.00 WT2 +ATOM 29080 H2 TIP3W8823 62.972 34.192 36.998 0.00 0.00 WT2 +ATOM 29081 OH2 TIP3W8843 61.902 46.291 65.777 0.00 0.00 WT2 +ATOM 29082 H1 TIP3W8843 62.108 45.670 66.475 0.00 0.00 WT2 +ATOM 29083 H2 TIP3W8843 62.139 45.833 64.970 0.00 0.00 WT2 +ATOM 29084 OH2 TIP3W8845 30.446 40.937 30.243 0.00 0.00 WT2 +ATOM 29085 H1 TIP3W8845 30.287 40.867 31.184 0.00 0.00 WT2 +ATOM 29086 H2 TIP3W8845 29.650 40.592 29.838 0.00 0.00 WT2 +ATOM 29087 OH2 TIP3W8863 25.859 35.085 6.036 0.00 0.00 WT2 +ATOM 29088 H1 TIP3W8863 26.469 34.481 5.612 0.00 0.00 WT2 +ATOM 29089 H2 TIP3W8863 24.993 34.779 5.768 0.00 0.00 WT2 +ATOM 29090 OH2 TIP3W8865 65.191 13.752 48.661 0.00 0.00 WT2 +ATOM 29091 H1 TIP3W8865 64.633 13.051 48.324 0.00 0.00 WT2 +ATOM 29092 H2 TIP3W8865 64.972 13.806 49.592 0.00 0.00 WT2 +ATOM 29093 OH2 TIP3W8867 29.854 58.507 32.073 0.00 0.00 WT2 +ATOM 29094 H1 TIP3W8867 29.813 57.945 31.299 0.00 0.00 WT2 +ATOM 29095 H2 TIP3W8867 28.948 58.777 32.221 0.00 0.00 WT2 +ATOM 29096 OH2 TIP3W8883 62.727 33.407 14.715 0.00 0.00 WT2 +ATOM 29097 H1 TIP3W8883 63.507 33.569 15.245 0.00 0.00 WT2 +ATOM 29098 H2 TIP3W8883 62.686 32.454 14.633 0.00 0.00 WT2 +ATOM 29099 OH2 TIP3W8885 59.524 69.446 64.450 0.00 0.00 WT2 +ATOM 29100 H1 TIP3W8885 58.614 69.442 64.747 0.00 0.00 WT2 +ATOM 29101 H2 TIP3W8885 59.796 68.530 64.501 0.00 0.00 WT2 +ATOM 29102 OH2 TIP3W8886 14.040 24.024 52.954 0.00 0.00 WT2 +ATOM 29103 H1 TIP3W8886 13.671 24.893 52.798 0.00 0.00 WT2 +ATOM 29104 H2 TIP3W8886 13.885 23.860 53.885 0.00 0.00 WT2 +ATOM 29105 OH2 TIP3W8903 63.445 26.808 29.367 0.00 0.00 WT2 +ATOM 29106 H1 TIP3W8903 62.858 26.704 30.116 0.00 0.00 WT2 +ATOM 29107 H2 TIP3W8903 64.324 26.733 29.738 0.00 0.00 WT2 +ATOM 29108 OH2 TIP3W8906 22.068 38.265 55.010 0.00 0.00 WT2 +ATOM 29109 H1 TIP3W8906 21.170 38.451 54.736 0.00 0.00 WT2 +ATOM 29110 H2 TIP3W8906 22.293 38.986 55.598 0.00 0.00 WT2 +ATOM 29111 OH2 TIP3W8925 23.043 11.823 30.726 0.00 0.00 WT2 +ATOM 29112 H1 TIP3W8925 23.479 12.326 31.414 0.00 0.00 WT2 +ATOM 29113 H2 TIP3W8925 22.737 11.030 31.166 0.00 0.00 WT2 +ATOM 29114 OH2 TIP3W8926 43.953 12.686 30.569 0.00 0.00 WT2 +ATOM 29115 H1 TIP3W8926 44.004 13.086 29.700 0.00 0.00 WT2 +ATOM 29116 H2 TIP3W8926 43.567 13.364 31.123 0.00 0.00 WT2 +ATOM 29117 OH2 TIP3W8944 35.714 5.424 30.615 0.00 0.00 WT2 +ATOM 29118 H1 TIP3W8944 35.025 4.814 30.352 0.00 0.00 WT2 +ATOM 29119 H2 TIP3W8944 35.845 5.251 31.547 0.00 0.00 WT2 +ATOM 29120 OH2 TIP3W8949 64.541 16.397 4.757 0.00 0.00 WT2 +ATOM 29121 H1 TIP3W8949 65.175 16.062 4.122 0.00 0.00 WT2 +ATOM 29122 H2 TIP3W8949 63.725 16.474 4.263 0.00 0.00 WT2 +ATOM 29123 OH2 TIP3W8967 18.411 32.651 35.503 0.00 0.00 WT2 +ATOM 29124 H1 TIP3W8967 17.928 33.372 35.099 0.00 0.00 WT2 +ATOM 29125 H2 TIP3W8967 18.459 32.884 36.430 0.00 0.00 WT2 +ATOM 29126 OH2 TIP3W8969 5.826 64.185 19.255 0.00 0.00 WT2 +ATOM 29127 H1 TIP3W8969 5.086 63.979 19.826 0.00 0.00 WT2 +ATOM 29128 H2 TIP3W8969 5.784 65.135 19.139 0.00 0.00 WT2 +ATOM 29129 OH2 TIP3W8973 54.852 25.718 14.342 0.00 0.00 WT2 +ATOM 29130 H1 TIP3W8973 54.475 24.927 13.958 0.00 0.00 WT2 +ATOM 29131 H2 TIP3W8973 54.750 26.386 13.664 0.00 0.00 WT2 +ATOM 29132 OH2 TIP3W8988 5.464 3.850 42.521 0.00 0.00 WT2 +ATOM 29133 H1 TIP3W8988 4.945 3.188 42.978 0.00 0.00 WT2 +ATOM 29134 H2 TIP3W8988 4.905 4.138 41.800 0.00 0.00 WT2 +ATOM 29135 OH2 TIP3W9008 26.272 45.047 60.219 0.00 0.00 WT2 +ATOM 29136 H1 TIP3W9008 26.927 44.513 59.770 0.00 0.00 WT2 +ATOM 29137 H2 TIP3W9008 26.572 45.081 61.128 0.00 0.00 WT2 +ATOM 29138 OH2 TIP3W9009 64.011 21.804 33.994 0.00 0.00 WT2 +ATOM 29139 H1 TIP3W9009 64.662 22.116 34.622 0.00 0.00 WT2 +ATOM 29140 H2 TIP3W9009 64.070 20.850 34.041 0.00 0.00 WT2 +ATOM 29141 OH2 TIP3W9047 51.678 38.843 18.187 0.00 0.00 WT2 +ATOM 29142 H1 TIP3W9047 51.492 38.510 19.065 0.00 0.00 WT2 +ATOM 29143 H2 TIP3W9047 50.900 38.621 17.676 0.00 0.00 WT2 +ATOM 29144 OH2 TIP3W9055 17.667 11.122 65.583 0.00 0.00 WT2 +ATOM 29145 H1 TIP3W9055 17.515 10.291 66.033 0.00 0.00 WT2 +ATOM 29146 H2 TIP3W9055 17.404 10.957 64.677 0.00 0.00 WT2 +ATOM 29147 OH2 TIP3W9072 46.843 24.133 17.217 0.00 0.00 WT2 +ATOM 29148 H1 TIP3W9072 46.704 24.617 18.031 0.00 0.00 WT2 +ATOM 29149 H2 TIP3W9072 46.191 24.487 16.612 0.00 0.00 WT2 +ATOM 29150 OH2 TIP3W9093 24.465 22.685 23.081 0.00 0.00 WT2 +ATOM 29151 H1 TIP3W9093 24.139 22.016 22.479 0.00 0.00 WT2 +ATOM 29152 H2 TIP3W9093 23.707 23.244 23.250 0.00 0.00 WT2 +ATOM 29153 OH2 TIP3W9096 21.403 37.749 47.987 0.00 0.00 WT2 +ATOM 29154 H1 TIP3W9096 20.907 37.077 48.455 0.00 0.00 WT2 +ATOM 29155 H2 TIP3W9096 22.163 37.918 48.543 0.00 0.00 WT2 +ATOM 29156 OH2 TIP3W9110 26.308 45.194 6.599 0.00 0.00 WT2 +ATOM 29157 H1 TIP3W9110 26.996 45.855 6.676 0.00 0.00 WT2 +ATOM 29158 H2 TIP3W9110 25.679 45.421 7.284 0.00 0.00 WT2 +ATOM 29159 OH2 TIP3W9157 14.368 41.370 17.199 0.00 0.00 WT2 +ATOM 29160 H1 TIP3W9157 14.657 40.597 17.684 0.00 0.00 WT2 +ATOM 29161 H2 TIP3W9157 13.576 41.085 16.743 0.00 0.00 WT2 +ATOM 29162 OH2 TIP3W9161 21.150 61.855 33.821 0.00 0.00 WT2 +ATOM 29163 H1 TIP3W9161 21.603 61.013 33.848 0.00 0.00 WT2 +ATOM 29164 H2 TIP3W9161 20.220 61.628 33.813 0.00 0.00 WT2 +ATOM 29165 OH2 TIP3W9180 12.493 56.696 42.614 0.00 0.00 WT2 +ATOM 29166 H1 TIP3W9180 11.743 56.893 43.174 0.00 0.00 WT2 +ATOM 29167 H2 TIP3W9180 13.089 57.434 42.742 0.00 0.00 WT2 +ATOM 29168 OH2 TIP3W9185 6.482 65.946 2.246 0.00 0.00 WT2 +ATOM 29169 H1 TIP3W9185 7.219 66.099 1.655 0.00 0.00 WT2 +ATOM 29170 H2 TIP3W9185 6.863 65.477 2.989 0.00 0.00 WT2 +ATOM 29171 OH2 TIP3W9219 3.422 59.402 9.691 0.00 0.00 WT2 +ATOM 29172 H1 TIP3W9219 3.438 60.350 9.822 0.00 0.00 WT2 +ATOM 29173 H2 TIP3W9219 3.966 59.257 8.917 0.00 0.00 WT2 +ATOM 29174 OH2 TIP3W9223 36.181 22.608 13.629 0.00 0.00 WT2 +ATOM 29175 H1 TIP3W9223 36.513 21.813 14.046 0.00 0.00 WT2 +ATOM 29176 H2 TIP3W9223 36.964 23.060 13.316 0.00 0.00 WT2 +ATOM 29177 OH2 TIP3W9226 50.308 50.239 27.497 0.00 0.00 WT2 +ATOM 29178 H1 TIP3W9226 50.840 49.499 27.205 0.00 0.00 WT2 +ATOM 29179 H2 TIP3W9226 49.407 49.975 27.311 0.00 0.00 WT2 +ATOM 29180 OH2 TIP3W9227 11.886 18.574 6.118 0.00 0.00 WT2 +ATOM 29181 H1 TIP3W9227 11.163 19.049 6.526 0.00 0.00 WT2 +ATOM 29182 H2 TIP3W9227 12.668 19.066 6.370 0.00 0.00 WT2 +ATOM 29183 OH2 TIP3W9242 18.879 63.011 67.488 0.00 0.00 WT2 +ATOM 29184 H1 TIP3W9242 18.493 63.425 66.715 0.00 0.00 WT2 +ATOM 29185 H2 TIP3W9242 19.796 62.871 67.253 0.00 0.00 WT2 +ATOM 29186 OH2 TIP3W9243 22.685 44.710 53.706 0.00 0.00 WT2 +ATOM 29187 H1 TIP3W9243 22.093 45.461 53.759 0.00 0.00 WT2 +ATOM 29188 H2 TIP3W9243 22.109 43.961 53.555 0.00 0.00 WT2 +ATOM 29189 OH2 TIP3W9244 23.904 65.479 66.509 0.00 0.00 WT2 +ATOM 29190 H1 TIP3W9244 23.186 65.792 65.958 0.00 0.00 WT2 +ATOM 29191 H2 TIP3W9244 23.658 65.743 67.395 0.00 0.00 WT2 +ATOM 29192 OH2 TIP3W9259 33.608 8.890 5.130 0.00 0.00 WT2 +ATOM 29193 H1 TIP3W9259 33.203 9.015 4.272 0.00 0.00 WT2 +ATOM 29194 H2 TIP3W9259 34.257 8.201 4.991 0.00 0.00 WT2 +ATOM 29195 OH2 TIP3W 7 23.858 61.011 14.301 0.00 0.00 WT3 +ATOM 29196 H1 TIP3W 7 23.070 60.824 13.791 0.00 0.00 WT3 +ATOM 29197 H2 TIP3W 7 23.613 61.748 14.860 0.00 0.00 WT3 +ATOM 29198 OH2 TIP3W 8 23.760 28.874 51.644 0.00 0.00 WT3 +ATOM 29199 H1 TIP3W 8 24.317 28.338 52.209 0.00 0.00 WT3 +ATOM 29200 H2 TIP3W 8 23.718 28.391 50.819 0.00 0.00 WT3 +ATOM 29201 OH2 TIP3W 10 16.708 1.643 66.312 0.00 0.00 WT3 +ATOM 29202 H1 TIP3W 10 16.310 0.947 65.789 0.00 0.00 WT3 +ATOM 29203 H2 TIP3W 10 16.052 1.848 66.978 0.00 0.00 WT3 +ATOM 29204 OH2 TIP3W 11 7.059 5.891 63.835 0.00 0.00 WT3 +ATOM 29205 H1 TIP3W 11 7.155 6.271 64.708 0.00 0.00 WT3 +ATOM 29206 H2 TIP3W 11 6.309 6.348 63.455 0.00 0.00 WT3 +ATOM 29207 OH2 TIP3W 13 53.665 70.277 19.169 0.00 0.00 WT3 +ATOM 29208 H1 TIP3W 13 53.479 69.510 18.629 0.00 0.00 WT3 +ATOM 29209 H2 TIP3W 13 52.874 70.813 19.107 0.00 0.00 WT3 +ATOM 29210 OH2 TIP3W 16 27.020 51.754 60.057 0.00 0.00 WT3 +ATOM 29211 H1 TIP3W 16 26.131 52.101 60.129 0.00 0.00 WT3 +ATOM 29212 H2 TIP3W 16 27.182 51.705 59.115 0.00 0.00 WT3 +ATOM 29213 OH2 TIP3W 17 65.094 16.699 10.919 0.00 0.00 WT3 +ATOM 29214 H1 TIP3W 17 64.265 17.177 10.943 0.00 0.00 WT3 +ATOM 29215 H2 TIP3W 17 64.838 15.776 10.923 0.00 0.00 WT3 +ATOM 29216 OH2 TIP3W 18 66.259 33.044 35.510 0.00 0.00 WT3 +ATOM 29217 H1 TIP3W 18 66.034 33.193 34.591 0.00 0.00 WT3 +ATOM 29218 H2 TIP3W 18 66.776 33.810 35.758 0.00 0.00 WT3 +ATOM 29219 OH2 TIP3W 19 53.831 9.425 5.046 0.00 0.00 WT3 +ATOM 29220 H1 TIP3W 19 54.224 10.041 5.664 0.00 0.00 WT3 +ATOM 29221 H2 TIP3W 19 53.178 8.952 5.561 0.00 0.00 WT3 +ATOM 29222 OH2 TIP3W 20 67.665 39.906 64.277 0.00 0.00 WT3 +ATOM 29223 H1 TIP3W 20 66.835 39.730 63.835 0.00 0.00 WT3 +ATOM 29224 H2 TIP3W 20 68.178 39.108 64.150 0.00 0.00 WT3 +ATOM 29225 OH2 TIP3W 22 5.365 40.142 27.604 0.00 0.00 WT3 +ATOM 29226 H1 TIP3W 22 4.910 39.694 26.891 0.00 0.00 WT3 +ATOM 29227 H2 TIP3W 22 5.790 40.890 27.185 0.00 0.00 WT3 +ATOM 29228 OH2 TIP3W 26 60.697 47.649 30.313 0.00 0.00 WT3 +ATOM 29229 H1 TIP3W 26 60.185 47.718 31.119 0.00 0.00 WT3 +ATOM 29230 H2 TIP3W 26 60.276 48.260 29.709 0.00 0.00 WT3 +ATOM 29231 OH2 TIP3W 32 14.782 17.365 6.810 0.00 0.00 WT3 +ATOM 29232 H1 TIP3W 32 14.305 16.773 7.392 0.00 0.00 WT3 +ATOM 29233 H2 TIP3W 32 15.420 17.798 7.378 0.00 0.00 WT3 +ATOM 29234 OH2 TIP3W 33 36.867 36.680 48.060 0.00 0.00 WT3 +ATOM 29235 H1 TIP3W 33 36.344 35.895 47.900 0.00 0.00 WT3 +ATOM 29236 H2 TIP3W 33 37.405 36.775 47.274 0.00 0.00 WT3 +ATOM 29237 OH2 TIP3W 34 19.181 57.271 10.968 0.00 0.00 WT3 +ATOM 29238 H1 TIP3W 34 18.924 57.098 10.062 0.00 0.00 WT3 +ATOM 29239 H2 TIP3W 34 19.444 58.192 10.971 0.00 0.00 WT3 +ATOM 29240 OH2 TIP3W 37 14.344 66.653 46.545 0.00 0.00 WT3 +ATOM 29241 H1 TIP3W 37 14.491 66.201 47.376 0.00 0.00 WT3 +ATOM 29242 H2 TIP3W 37 14.371 67.583 46.770 0.00 0.00 WT3 +ATOM 29243 OH2 TIP3W 39 22.253 40.034 42.130 0.00 0.00 WT3 +ATOM 29244 H1 TIP3W 39 21.681 39.403 41.695 0.00 0.00 WT3 +ATOM 29245 H2 TIP3W 39 21.664 40.728 42.426 0.00 0.00 WT3 +ATOM 29246 OH2 TIP3W 67 50.684 9.182 51.724 0.00 0.00 WT3 +ATOM 29247 H1 TIP3W 67 50.775 8.479 52.367 0.00 0.00 WT3 +ATOM 29248 H2 TIP3W 67 50.861 9.983 52.217 0.00 0.00 WT3 +ATOM 29249 OH2 TIP3W 69 56.034 45.418 10.215 0.00 0.00 WT3 +ATOM 29250 H1 TIP3W 69 56.732 44.833 10.510 0.00 0.00 WT3 +ATOM 29251 H2 TIP3W 69 56.274 46.275 10.569 0.00 0.00 WT3 +ATOM 29252 OH2 TIP3W 71 13.674 33.739 59.513 0.00 0.00 WT3 +ATOM 29253 H1 TIP3W 71 13.708 34.258 58.709 0.00 0.00 WT3 +ATOM 29254 H2 TIP3W 71 13.265 32.915 59.249 0.00 0.00 WT3 +ATOM 29255 OH2 TIP3W 76 37.266 46.321 27.924 0.00 0.00 WT3 +ATOM 29256 H1 TIP3W 76 36.582 45.784 27.523 0.00 0.00 WT3 +ATOM 29257 H2 TIP3W 76 37.646 45.760 28.600 0.00 0.00 WT3 +ATOM 29258 OH2 TIP3W 93 58.177 23.694 36.128 0.00 0.00 WT3 +ATOM 29259 H1 TIP3W 93 57.297 23.658 36.505 0.00 0.00 WT3 +ATOM 29260 H2 TIP3W 93 58.111 24.345 35.430 0.00 0.00 WT3 +ATOM 29261 OH2 TIP3W 94 17.305 59.791 12.436 0.00 0.00 WT3 +ATOM 29262 H1 TIP3W 94 17.351 60.659 12.838 0.00 0.00 WT3 +ATOM 29263 H2 TIP3W 94 17.287 59.964 11.495 0.00 0.00 WT3 +ATOM 29264 OH2 TIP3W 107 4.749 18.698 3.952 0.00 0.00 WT3 +ATOM 29265 H1 TIP3W 107 5.475 18.718 4.576 0.00 0.00 WT3 +ATOM 29266 H2 TIP3W 107 4.222 19.466 4.172 0.00 0.00 WT3 +ATOM 29267 OH2 TIP3W 116 59.932 2.264 63.728 0.00 0.00 WT3 +ATOM 29268 H1 TIP3W 116 59.111 2.461 64.180 0.00 0.00 WT3 +ATOM 29269 H2 TIP3W 116 60.102 1.344 63.928 0.00 0.00 WT3 +ATOM 29270 OH2 TIP3W 125 42.273 69.915 28.113 0.00 0.00 WT3 +ATOM 29271 H1 TIP3W 125 41.734 69.386 28.702 0.00 0.00 WT3 +ATOM 29272 H2 TIP3W 125 41.918 69.740 27.241 0.00 0.00 WT3 +ATOM 29273 OH2 TIP3W 130 12.975 3.116 9.413 0.00 0.00 WT3 +ATOM 29274 H1 TIP3W 130 12.334 3.827 9.408 0.00 0.00 WT3 +ATOM 29275 H2 TIP3W 130 13.634 3.383 8.772 0.00 0.00 WT3 +ATOM 29276 OH2 TIP3W 133 50.318 23.974 45.668 0.00 0.00 WT3 +ATOM 29277 H1 TIP3W 133 49.842 23.495 44.990 0.00 0.00 WT3 +ATOM 29278 H2 TIP3W 133 51.210 24.049 45.328 0.00 0.00 WT3 +ATOM 29279 OH2 TIP3W 143 11.063 11.024 27.621 0.00 0.00 WT3 +ATOM 29280 H1 TIP3W 143 10.824 10.925 26.699 0.00 0.00 WT3 +ATOM 29281 H2 TIP3W 143 11.815 11.616 27.612 0.00 0.00 WT3 +ATOM 29282 OH2 TIP3W 360 37.822 36.804 54.036 0.00 0.00 WT3 +ATOM 29283 H1 TIP3W 360 37.756 36.239 53.266 0.00 0.00 WT3 +ATOM 29284 H2 TIP3W 360 38.580 36.469 54.515 0.00 0.00 WT3 +ATOM 29285 OH2 TIP3W 365 56.161 38.069 33.724 0.00 0.00 WT3 +ATOM 29286 H1 TIP3W 365 56.509 38.601 34.439 0.00 0.00 WT3 +ATOM 29287 H2 TIP3W 365 55.319 38.472 33.512 0.00 0.00 WT3 +ATOM 29288 OH2 TIP3W 400 65.229 39.588 46.676 0.00 0.00 WT3 +ATOM 29289 H1 TIP3W 400 64.856 39.389 47.535 0.00 0.00 WT3 +ATOM 29290 H2 TIP3W 400 65.691 38.789 46.423 0.00 0.00 WT3 +ATOM 29291 OH2 TIP3W 407 45.494 25.476 5.793 0.00 0.00 WT3 +ATOM 29292 H1 TIP3W 407 45.655 25.579 6.730 0.00 0.00 WT3 +ATOM 29293 H2 TIP3W 407 44.556 25.636 5.691 0.00 0.00 WT3 +ATOM 29294 OH2 TIP3W 408 8.163 18.511 29.295 0.00 0.00 WT3 +ATOM 29295 H1 TIP3W 408 7.426 18.039 29.684 0.00 0.00 WT3 +ATOM 29296 H2 TIP3W 408 8.482 17.931 28.604 0.00 0.00 WT3 +ATOM 29297 OH2 TIP3W 421 65.089 60.417 60.603 0.00 0.00 WT3 +ATOM 29298 H1 TIP3W 421 64.226 60.192 60.950 0.00 0.00 WT3 +ATOM 29299 H2 TIP3W 421 65.554 59.582 60.555 0.00 0.00 WT3 +ATOM 29300 OH2 TIP3W 429 52.443 69.736 57.119 0.00 0.00 WT3 +ATOM 29301 H1 TIP3W 429 53.278 69.923 57.548 0.00 0.00 WT3 +ATOM 29302 H2 TIP3W 429 52.670 69.604 56.199 0.00 0.00 WT3 +ATOM 29303 OH2 TIP3W 432 29.133 63.006 7.271 0.00 0.00 WT3 +ATOM 29304 H1 TIP3W 432 28.350 62.975 7.822 0.00 0.00 WT3 +ATOM 29305 H2 TIP3W 432 29.213 62.119 6.920 0.00 0.00 WT3 +ATOM 29306 OH2 TIP3W 434 39.742 26.246 66.325 0.00 0.00 WT3 +ATOM 29307 H1 TIP3W 434 39.369 25.392 66.543 0.00 0.00 WT3 +ATOM 29308 H2 TIP3W 434 39.149 26.878 66.733 0.00 0.00 WT3 +ATOM 29309 OH2 TIP3W 440 8.578 64.248 41.830 0.00 0.00 WT3 +ATOM 29310 H1 TIP3W 440 8.045 64.782 41.240 0.00 0.00 WT3 +ATOM 29311 H2 TIP3W 440 9.213 64.861 42.200 0.00 0.00 WT3 +ATOM 29312 OH2 TIP3W 441 47.583 65.075 38.094 0.00 0.00 WT3 +ATOM 29313 H1 TIP3W 441 48.289 64.431 38.153 0.00 0.00 WT3 +ATOM 29314 H2 TIP3W 441 46.781 64.563 38.198 0.00 0.00 WT3 +ATOM 29315 OH2 TIP3W 447 6.345 29.613 0.717 0.00 0.00 WT3 +ATOM 29316 H1 TIP3W 447 6.241 29.139 1.542 0.00 0.00 WT3 +ATOM 29317 H2 TIP3W 447 6.578 30.503 0.980 0.00 0.00 WT3 +ATOM 29318 OH2 TIP3W 449 50.503 67.084 30.947 0.00 0.00 WT3 +ATOM 29319 H1 TIP3W 449 50.411 66.496 30.197 0.00 0.00 WT3 +ATOM 29320 H2 TIP3W 449 49.730 66.910 31.485 0.00 0.00 WT3 +ATOM 29321 OH2 TIP3W 450 61.166 55.817 49.430 0.00 0.00 WT3 +ATOM 29322 H1 TIP3W 450 62.090 55.572 49.388 0.00 0.00 WT3 +ATOM 29323 H2 TIP3W 450 61.170 56.774 49.409 0.00 0.00 WT3 +ATOM 29324 OH2 TIP3W 451 26.018 35.789 45.617 0.00 0.00 WT3 +ATOM 29325 H1 TIP3W 451 26.412 34.949 45.855 0.00 0.00 WT3 +ATOM 29326 H2 TIP3W 451 25.654 36.124 46.437 0.00 0.00 WT3 +ATOM 29327 OH2 TIP3W 453 18.044 61.776 37.672 0.00 0.00 WT3 +ATOM 29328 H1 TIP3W 453 17.133 62.020 37.831 0.00 0.00 WT3 +ATOM 29329 H2 TIP3W 453 18.554 62.487 38.060 0.00 0.00 WT3 +ATOM 29330 OH2 TIP3W 462 56.256 5.521 30.233 0.00 0.00 WT3 +ATOM 29331 H1 TIP3W 462 55.935 6.224 29.669 0.00 0.00 WT3 +ATOM 29332 H2 TIP3W 462 57.074 5.860 30.596 0.00 0.00 WT3 +ATOM 29333 OH2 TIP3W 465 59.506 9.795 20.867 0.00 0.00 WT3 +ATOM 29334 H1 TIP3W 465 60.014 9.052 20.540 0.00 0.00 WT3 +ATOM 29335 H2 TIP3W 465 58.659 9.718 20.429 0.00 0.00 WT3 +ATOM 29336 OH2 TIP3W 467 49.345 69.528 62.907 0.00 0.00 WT3 +ATOM 29337 H1 TIP3W 467 49.778 69.306 62.083 0.00 0.00 WT3 +ATOM 29338 H2 TIP3W 467 48.995 68.697 63.226 0.00 0.00 WT3 +ATOM 29339 OH2 TIP3W 474 38.385 3.730 69.985 0.00 0.00 WT3 +ATOM 29340 H1 TIP3W 474 37.502 3.366 69.923 0.00 0.00 WT3 +ATOM 29341 H2 TIP3W 474 38.353 4.531 69.462 0.00 0.00 WT3 +ATOM 29342 OH2 TIP3W 484 68.868 19.493 54.994 0.00 0.00 WT3 +ATOM 29343 H1 TIP3W 484 68.644 19.176 55.869 0.00 0.00 WT3 +ATOM 29344 H2 TIP3W 484 68.642 20.423 55.010 0.00 0.00 WT3 +ATOM 29345 OH2 TIP3W 486 13.419 65.608 8.074 0.00 0.00 WT3 +ATOM 29346 H1 TIP3W 486 12.880 65.021 7.543 0.00 0.00 WT3 +ATOM 29347 H2 TIP3W 486 14.072 65.035 8.477 0.00 0.00 WT3 +ATOM 29348 OH2 TIP3W 488 37.349 26.247 11.398 0.00 0.00 WT3 +ATOM 29349 H1 TIP3W 488 37.448 25.323 11.628 0.00 0.00 WT3 +ATOM 29350 H2 TIP3W 488 36.403 26.388 11.374 0.00 0.00 WT3 +ATOM 29351 OH2 TIP3W 490 64.608 69.908 22.761 0.00 0.00 WT3 +ATOM 29352 H1 TIP3W 490 64.771 69.930 23.704 0.00 0.00 WT3 +ATOM 29353 H2 TIP3W 490 64.496 68.979 22.559 0.00 0.00 WT3 +ATOM 29354 OH2 TIP3W 498 24.069 43.893 57.732 0.00 0.00 WT3 +ATOM 29355 H1 TIP3W 498 24.189 42.949 57.842 0.00 0.00 WT3 +ATOM 29356 H2 TIP3W 498 24.758 44.153 57.121 0.00 0.00 WT3 +ATOM 29357 OH2 TIP3W 501 32.083 66.233 40.033 0.00 0.00 WT3 +ATOM 29358 H1 TIP3W 501 31.573 65.713 39.412 0.00 0.00 WT3 +ATOM 29359 H2 TIP3W 501 32.384 65.601 40.685 0.00 0.00 WT3 +ATOM 29360 OH2 TIP3W 506 40.607 46.374 22.697 0.00 0.00 WT3 +ATOM 29361 H1 TIP3W 506 40.464 46.665 23.598 0.00 0.00 WT3 +ATOM 29362 H2 TIP3W 506 40.577 45.418 22.746 0.00 0.00 WT3 +ATOM 29363 OH2 TIP3W 509 36.119 24.814 1.645 0.00 0.00 WT3 +ATOM 29364 H1 TIP3W 509 36.697 25.099 2.353 0.00 0.00 WT3 +ATOM 29365 H2 TIP3W 509 36.085 23.861 1.732 0.00 0.00 WT3 +ATOM 29366 OH2 TIP3W 510 10.164 36.085 17.188 0.00 0.00 WT3 +ATOM 29367 H1 TIP3W 510 9.738 36.312 16.361 0.00 0.00 WT3 +ATOM 29368 H2 TIP3W 510 10.884 36.710 17.267 0.00 0.00 WT3 +ATOM 29369 OH2 TIP3W 514 44.724 44.382 14.007 0.00 0.00 WT3 +ATOM 29370 H1 TIP3W 514 45.626 44.106 13.847 0.00 0.00 WT3 +ATOM 29371 H2 TIP3W 514 44.324 44.406 13.137 0.00 0.00 WT3 +ATOM 29372 OH2 TIP3W 516 28.971 37.774 6.750 0.00 0.00 WT3 +ATOM 29373 H1 TIP3W 516 28.757 38.571 6.264 0.00 0.00 WT3 +ATOM 29374 H2 TIP3W 516 28.939 38.038 7.670 0.00 0.00 WT3 +ATOM 29375 OH2 TIP3W 525 61.044 46.526 69.674 0.00 0.00 WT3 +ATOM 29376 H1 TIP3W 525 61.344 47.156 69.019 0.00 0.00 WT3 +ATOM 29377 H2 TIP3W 525 60.103 46.683 69.745 0.00 0.00 WT3 +ATOM 29378 OH2 TIP3W 538 26.515 10.160 37.038 0.00 0.00 WT3 +ATOM 29379 H1 TIP3W 538 26.913 9.355 37.371 0.00 0.00 WT3 +ATOM 29380 H2 TIP3W 538 26.691 10.143 36.097 0.00 0.00 WT3 +ATOM 29381 OH2 TIP3W 550 30.026 4.839 64.754 0.00 0.00 WT3 +ATOM 29382 H1 TIP3W 550 29.511 5.134 65.505 0.00 0.00 WT3 +ATOM 29383 H2 TIP3W 550 29.491 5.066 63.993 0.00 0.00 WT3 +ATOM 29384 OH2 TIP3W 552 27.267 64.412 5.369 0.00 0.00 WT3 +ATOM 29385 H1 TIP3W 552 27.411 63.680 5.968 0.00 0.00 WT3 +ATOM 29386 H2 TIP3W 552 26.581 64.934 5.787 0.00 0.00 WT3 +ATOM 29387 OH2 TIP3W 558 17.733 30.594 24.934 0.00 0.00 WT3 +ATOM 29388 H1 TIP3W 558 16.800 30.562 25.147 0.00 0.00 WT3 +ATOM 29389 H2 TIP3W 558 18.174 30.368 25.753 0.00 0.00 WT3 +ATOM 29390 OH2 TIP3W 582 2.814 16.831 36.736 0.00 0.00 WT3 +ATOM 29391 H1 TIP3W 582 2.421 15.963 36.649 0.00 0.00 WT3 +ATOM 29392 H2 TIP3W 582 3.342 16.777 37.532 0.00 0.00 WT3 +ATOM 29393 OH2 TIP3W 597 40.162 68.089 0.729 0.00 0.00 WT3 +ATOM 29394 H1 TIP3W 597 39.645 68.362 1.487 0.00 0.00 WT3 +ATOM 29395 H2 TIP3W 597 40.571 67.267 1.000 0.00 0.00 WT3 +ATOM 29396 OH2 TIP3W 758 57.777 33.908 69.273 0.00 0.00 WT3 +ATOM 29397 H1 TIP3W 758 57.054 33.634 69.838 0.00 0.00 WT3 +ATOM 29398 H2 TIP3W 758 58.529 33.406 69.585 0.00 0.00 WT3 +ATOM 29399 OH2 TIP3W 805 7.691 1.026 67.646 0.00 0.00 WT3 +ATOM 29400 H1 TIP3W 805 7.381 0.201 67.272 0.00 0.00 WT3 +ATOM 29401 H2 TIP3W 805 8.539 0.810 68.033 0.00 0.00 WT3 +ATOM 29402 OH2 TIP3W 821 28.625 4.801 38.748 0.00 0.00 WT3 +ATOM 29403 H1 TIP3W 821 29.191 4.313 39.346 0.00 0.00 WT3 +ATOM 29404 H2 TIP3W 821 28.477 4.202 38.016 0.00 0.00 WT3 +ATOM 29405 OH2 TIP3W 822 8.342 41.633 39.607 0.00 0.00 WT3 +ATOM 29406 H1 TIP3W 822 8.305 42.574 39.779 0.00 0.00 WT3 +ATOM 29407 H2 TIP3W 822 8.728 41.564 38.734 0.00 0.00 WT3 +ATOM 29408 OH2 TIP3W 825 63.605 56.123 22.840 0.00 0.00 WT3 +ATOM 29409 H1 TIP3W 825 64.279 55.809 22.237 0.00 0.00 WT3 +ATOM 29410 H2 TIP3W 825 63.975 56.919 23.220 0.00 0.00 WT3 +ATOM 29411 OH2 TIP3W 835 21.541 63.621 18.085 0.00 0.00 WT3 +ATOM 29412 H1 TIP3W 835 21.472 64.573 18.023 0.00 0.00 WT3 +ATOM 29413 H2 TIP3W 835 21.167 63.298 17.265 0.00 0.00 WT3 +ATOM 29414 OH2 TIP3W 849 43.581 69.099 11.287 0.00 0.00 WT3 +ATOM 29415 H1 TIP3W 849 42.781 69.104 10.761 0.00 0.00 WT3 +ATOM 29416 H2 TIP3W 849 43.273 69.075 12.193 0.00 0.00 WT3 +ATOM 29417 OH2 TIP3W 852 52.342 0.995 15.866 0.00 0.00 WT3 +ATOM 29418 H1 TIP3W 852 52.064 1.418 16.679 0.00 0.00 WT3 +ATOM 29419 H2 TIP3W 852 51.615 1.139 15.260 0.00 0.00 WT3 +ATOM 29420 OH2 TIP3W 854 37.861 29.151 51.905 0.00 0.00 WT3 +ATOM 29421 H1 TIP3W 854 37.940 28.360 52.437 0.00 0.00 WT3 +ATOM 29422 H2 TIP3W 854 37.875 28.835 51.001 0.00 0.00 WT3 +ATOM 29423 OH2 TIP3W 858 43.094 69.468 22.311 0.00 0.00 WT3 +ATOM 29424 H1 TIP3W 858 43.396 68.832 21.662 0.00 0.00 WT3 +ATOM 29425 H2 TIP3W 858 43.692 70.209 22.216 0.00 0.00 WT3 +ATOM 29426 OH2 TIP3W 879 32.753 21.573 13.704 0.00 0.00 WT3 +ATOM 29427 H1 TIP3W 879 33.628 21.271 13.947 0.00 0.00 WT3 +ATOM 29428 H2 TIP3W 879 32.853 21.907 12.812 0.00 0.00 WT3 +ATOM 29429 OH2 TIP3W 881 45.212 69.668 52.385 0.00 0.00 WT3 +ATOM 29430 H1 TIP3W 881 44.944 68.946 51.816 0.00 0.00 WT3 +ATOM 29431 H2 TIP3W 881 45.865 70.146 51.874 0.00 0.00 WT3 +ATOM 29432 OH2 TIP3W 882 3.690 39.979 50.223 0.00 0.00 WT3 +ATOM 29433 H1 TIP3W 882 4.077 39.449 50.920 0.00 0.00 WT3 +ATOM 29434 H2 TIP3W 882 4.023 40.862 50.380 0.00 0.00 WT3 +ATOM 29435 OH2 TIP3W 889 47.825 51.031 23.349 0.00 0.00 WT3 +ATOM 29436 H1 TIP3W 889 48.391 51.501 23.961 0.00 0.00 WT3 +ATOM 29437 H2 TIP3W 889 48.105 51.331 22.484 0.00 0.00 WT3 +ATOM 29438 OH2 TIP3W 896 58.048 13.356 19.073 0.00 0.00 WT3 +ATOM 29439 H1 TIP3W 896 57.997 14.312 19.058 0.00 0.00 WT3 +ATOM 29440 H2 TIP3W 896 57.662 13.083 18.241 0.00 0.00 WT3 +ATOM 29441 OH2 TIP3W 903 6.638 55.087 13.118 0.00 0.00 WT3 +ATOM 29442 H1 TIP3W 903 5.688 55.093 13.005 0.00 0.00 WT3 +ATOM 29443 H2 TIP3W 903 6.946 55.833 12.603 0.00 0.00 WT3 +ATOM 29444 OH2 TIP3W 906 29.627 9.076 9.420 0.00 0.00 WT3 +ATOM 29445 H1 TIP3W 906 29.971 8.585 10.166 0.00 0.00 WT3 +ATOM 29446 H2 TIP3W 906 30.053 8.683 8.658 0.00 0.00 WT3 +ATOM 29447 OH2 TIP3W 907 7.828 63.921 68.546 0.00 0.00 WT3 +ATOM 29448 H1 TIP3W 907 8.035 64.207 67.656 0.00 0.00 WT3 +ATOM 29449 H2 TIP3W 907 7.087 64.467 68.807 0.00 0.00 WT3 +ATOM 29450 OH2 TIP3W 912 36.957 46.562 1.948 0.00 0.00 WT3 +ATOM 29451 H1 TIP3W 912 36.240 45.928 1.946 0.00 0.00 WT3 +ATOM 29452 H2 TIP3W 912 37.673 46.116 1.497 0.00 0.00 WT3 +ATOM 29453 OH2 TIP3W 918 45.868 67.035 39.313 0.00 0.00 WT3 +ATOM 29454 H1 TIP3W 918 45.148 67.132 38.690 0.00 0.00 WT3 +ATOM 29455 H2 TIP3W 918 46.415 66.343 38.943 0.00 0.00 WT3 +ATOM 29456 OH2 TIP3W 919 34.413 55.874 58.058 0.00 0.00 WT3 +ATOM 29457 H1 TIP3W 919 33.699 55.768 57.430 0.00 0.00 WT3 +ATOM 29458 H2 TIP3W 919 34.059 56.458 58.728 0.00 0.00 WT3 +ATOM 29459 OH2 TIP3W 928 14.307 22.107 50.613 0.00 0.00 WT3 +ATOM 29460 H1 TIP3W 928 13.447 22.332 50.257 0.00 0.00 WT3 +ATOM 29461 H2 TIP3W 928 14.924 22.621 50.092 0.00 0.00 WT3 +ATOM 29462 OH2 TIP3W 936 42.611 9.697 41.783 0.00 0.00 WT3 +ATOM 29463 H1 TIP3W 936 42.477 10.482 42.314 0.00 0.00 WT3 +ATOM 29464 H2 TIP3W 936 43.452 9.841 41.350 0.00 0.00 WT3 +ATOM 29465 OH2 TIP3W 938 47.542 52.840 26.856 0.00 0.00 WT3 +ATOM 29466 H1 TIP3W 938 47.074 53.622 26.564 0.00 0.00 WT3 +ATOM 29467 H2 TIP3W 938 46.854 52.193 27.013 0.00 0.00 WT3 +ATOM 29468 OH2 TIP3W 940 24.686 26.373 42.226 0.00 0.00 WT3 +ATOM 29469 H1 TIP3W 940 25.107 25.825 41.563 0.00 0.00 WT3 +ATOM 29470 H2 TIP3W 940 24.101 26.945 41.728 0.00 0.00 WT3 +ATOM 29471 OH2 TIP3W 946 38.539 28.640 10.116 0.00 0.00 WT3 +ATOM 29472 H1 TIP3W 946 38.063 29.141 9.454 0.00 0.00 WT3 +ATOM 29473 H2 TIP3W 946 38.047 27.823 10.199 0.00 0.00 WT3 +ATOM 29474 OH2 TIP3W 947 64.083 13.741 44.771 0.00 0.00 WT3 +ATOM 29475 H1 TIP3W 947 63.256 14.221 44.812 0.00 0.00 WT3 +ATOM 29476 H2 TIP3W 947 64.506 14.060 43.974 0.00 0.00 WT3 +ATOM 29477 OH2 TIP3W 948 64.624 27.667 68.105 0.00 0.00 WT3 +ATOM 29478 H1 TIP3W 948 63.914 27.972 68.670 0.00 0.00 WT3 +ATOM 29479 H2 TIP3W 948 64.187 27.390 67.299 0.00 0.00 WT3 +ATOM 29480 OH2 TIP3W 949 55.196 42.171 31.917 0.00 0.00 WT3 +ATOM 29481 H1 TIP3W 949 54.895 41.752 32.724 0.00 0.00 WT3 +ATOM 29482 H2 TIP3W 949 55.028 41.523 31.234 0.00 0.00 WT3 +ATOM 29483 OH2 TIP3W 953 49.736 7.396 19.164 0.00 0.00 WT3 +ATOM 29484 H1 TIP3W 953 50.579 7.031 19.432 0.00 0.00 WT3 +ATOM 29485 H2 TIP3W 953 49.930 7.892 18.369 0.00 0.00 WT3 +ATOM 29486 OH2 TIP3W 958 14.419 57.559 27.331 0.00 0.00 WT3 +ATOM 29487 H1 TIP3W 958 14.541 56.612 27.397 0.00 0.00 WT3 +ATOM 29488 H2 TIP3W 958 14.928 57.918 28.059 0.00 0.00 WT3 +ATOM 29489 OH2 TIP3W 963 0.496 17.216 5.980 0.00 0.00 WT3 +ATOM 29490 H1 TIP3W 963 1.415 17.223 5.712 0.00 0.00 WT3 +ATOM 29491 H2 TIP3W 963 0.517 17.434 6.912 0.00 0.00 WT3 +ATOM 29492 OH2 TIP3W 975 22.296 60.409 65.449 0.00 0.00 WT3 +ATOM 29493 H1 TIP3W 975 21.830 60.292 64.621 0.00 0.00 WT3 +ATOM 29494 H2 TIP3W 975 21.943 61.223 65.809 0.00 0.00 WT3 +ATOM 29495 OH2 TIP3W 992 67.257 59.549 67.915 0.00 0.00 WT3 +ATOM 29496 H1 TIP3W 992 68.103 59.681 67.487 0.00 0.00 WT3 +ATOM 29497 H2 TIP3W 992 66.939 60.433 68.096 0.00 0.00 WT3 +ATOM 29498 OH2 TIP3W 993 69.741 13.201 50.615 0.00 0.00 WT3 +ATOM 29499 H1 TIP3W 993 69.226 13.773 51.184 0.00 0.00 WT3 +ATOM 29500 H2 TIP3W 993 69.739 12.354 51.060 0.00 0.00 WT3 +ATOM 29501 OH2 TIP3W1272 33.503 15.027 13.373 0.00 0.00 WT3 +ATOM 29502 H1 TIP3W1272 34.282 15.351 12.920 0.00 0.00 WT3 +ATOM 29503 H2 TIP3W1272 33.831 14.708 14.214 0.00 0.00 WT3 +ATOM 29504 OH2 TIP3W1274 51.207 7.464 14.369 0.00 0.00 WT3 +ATOM 29505 H1 TIP3W1274 50.322 7.515 14.729 0.00 0.00 WT3 +ATOM 29506 H2 TIP3W1274 51.778 7.446 15.137 0.00 0.00 WT3 +ATOM 29507 OH2 TIP3W1298 13.461 52.342 30.021 0.00 0.00 WT3 +ATOM 29508 H1 TIP3W1298 13.488 52.834 29.200 0.00 0.00 WT3 +ATOM 29509 H2 TIP3W1298 12.555 52.421 30.320 0.00 0.00 WT3 +ATOM 29510 OH2 TIP3W1301 46.106 62.242 69.333 0.00 0.00 WT3 +ATOM 29511 H1 TIP3W1301 45.504 61.523 69.526 0.00 0.00 WT3 +ATOM 29512 H2 TIP3W1301 46.973 61.837 69.342 0.00 0.00 WT3 +ATOM 29513 OH2 TIP3W1305 33.148 17.609 67.702 0.00 0.00 WT3 +ATOM 29514 H1 TIP3W1305 32.955 18.541 67.604 0.00 0.00 WT3 +ATOM 29515 H2 TIP3W1305 33.151 17.462 68.648 0.00 0.00 WT3 +ATOM 29516 OH2 TIP3W1309 18.653 10.107 62.349 0.00 0.00 WT3 +ATOM 29517 H1 TIP3W1309 18.483 10.023 61.411 0.00 0.00 WT3 +ATOM 29518 H2 TIP3W1309 18.566 9.217 62.689 0.00 0.00 WT3 +ATOM 29519 OH2 TIP3W1310 67.394 13.085 15.051 0.00 0.00 WT3 +ATOM 29520 H1 TIP3W1310 67.169 13.870 14.552 0.00 0.00 WT3 +ATOM 29521 H2 TIP3W1310 67.342 12.373 14.414 0.00 0.00 WT3 +ATOM 29522 OH2 TIP3W1311 1.889 51.665 55.633 0.00 0.00 WT3 +ATOM 29523 H1 TIP3W1311 1.292 52.342 55.317 0.00 0.00 WT3 +ATOM 29524 H2 TIP3W1311 1.791 50.947 55.008 0.00 0.00 WT3 +ATOM 29525 OH2 TIP3W1317 21.639 46.803 45.641 0.00 0.00 WT3 +ATOM 29526 H1 TIP3W1317 20.972 46.151 45.854 0.00 0.00 WT3 +ATOM 29527 H2 TIP3W1317 21.993 47.070 46.490 0.00 0.00 WT3 +ATOM 29528 OH2 TIP3W1322 28.238 22.009 43.282 0.00 0.00 WT3 +ATOM 29529 H1 TIP3W1322 27.282 22.050 43.320 0.00 0.00 WT3 +ATOM 29530 H2 TIP3W1322 28.424 21.215 42.781 0.00 0.00 WT3 +ATOM 29531 OH2 TIP3W1326 40.428 22.355 5.265 0.00 0.00 WT3 +ATOM 29532 H1 TIP3W1326 40.974 22.135 6.020 0.00 0.00 WT3 +ATOM 29533 H2 TIP3W1326 39.623 21.856 5.398 0.00 0.00 WT3 +ATOM 29534 OH2 TIP3W1327 24.710 2.003 35.189 0.00 0.00 WT3 +ATOM 29535 H1 TIP3W1327 23.984 1.799 35.779 0.00 0.00 WT3 +ATOM 29536 H2 TIP3W1327 24.435 2.800 34.736 0.00 0.00 WT3 +ATOM 29537 OH2 TIP3W1328 66.709 8.210 20.892 0.00 0.00 WT3 +ATOM 29538 H1 TIP3W1328 67.116 8.497 21.710 0.00 0.00 WT3 +ATOM 29539 H2 TIP3W1328 65.791 8.066 21.119 0.00 0.00 WT3 +ATOM 29540 OH2 TIP3W1331 39.678 33.882 18.504 0.00 0.00 WT3 +ATOM 29541 H1 TIP3W1331 39.528 33.837 19.448 0.00 0.00 WT3 +ATOM 29542 H2 TIP3W1331 40.437 34.458 18.409 0.00 0.00 WT3 +ATOM 29543 OH2 TIP3W1332 65.457 36.053 21.528 0.00 0.00 WT3 +ATOM 29544 H1 TIP3W1332 66.017 35.836 22.274 0.00 0.00 WT3 +ATOM 29545 H2 TIP3W1332 64.579 36.129 21.902 0.00 0.00 WT3 +ATOM 29546 OH2 TIP3W1339 51.662 26.447 10.699 0.00 0.00 WT3 +ATOM 29547 H1 TIP3W1339 51.644 25.551 11.035 0.00 0.00 WT3 +ATOM 29548 H2 TIP3W1339 52.593 26.657 10.626 0.00 0.00 WT3 +ATOM 29549 OH2 TIP3W1340 61.834 47.891 38.227 0.00 0.00 WT3 +ATOM 29550 H1 TIP3W1340 62.730 47.629 38.017 0.00 0.00 WT3 +ATOM 29551 H2 TIP3W1340 61.817 48.835 38.071 0.00 0.00 WT3 +ATOM 29552 OH2 TIP3W1341 13.085 10.400 39.894 0.00 0.00 WT3 +ATOM 29553 H1 TIP3W1341 13.047 10.405 40.850 0.00 0.00 WT3 +ATOM 29554 H2 TIP3W1341 12.176 10.512 39.616 0.00 0.00 WT3 +ATOM 29555 OH2 TIP3W1362 8.077 8.891 66.086 0.00 0.00 WT3 +ATOM 29556 H1 TIP3W1362 8.586 8.736 66.882 0.00 0.00 WT3 +ATOM 29557 H2 TIP3W1362 8.448 8.287 65.442 0.00 0.00 WT3 +ATOM 29558 OH2 TIP3W1370 29.436 40.299 67.247 0.00 0.00 WT3 +ATOM 29559 H1 TIP3W1370 28.702 40.843 66.961 0.00 0.00 WT3 +ATOM 29560 H2 TIP3W1370 30.006 40.243 66.480 0.00 0.00 WT3 +ATOM 29561 OH2 TIP3W1372 9.765 53.295 5.403 0.00 0.00 WT3 +ATOM 29562 H1 TIP3W1372 10.176 53.825 4.720 0.00 0.00 WT3 +ATOM 29563 H2 TIP3W1372 9.412 53.934 6.023 0.00 0.00 WT3 +ATOM 29564 OH2 TIP3W1379 30.767 0.568 0.384 0.00 0.00 WT3 +ATOM 29565 H1 TIP3W1379 30.329 0.709 1.224 0.00 0.00 WT3 +ATOM 29566 H2 TIP3W1379 30.630 1.384 -0.098 0.00 0.00 WT3 +ATOM 29567 OH2 TIP3W1382 66.533 13.687 39.050 0.00 0.00 WT3 +ATOM 29568 H1 TIP3W1382 66.552 13.464 39.981 0.00 0.00 WT3 +ATOM 29569 H2 TIP3W1382 66.479 14.642 39.033 0.00 0.00 WT3 +ATOM 29570 OH2 TIP3W1398 53.690 37.377 44.315 0.00 0.00 WT3 +ATOM 29571 H1 TIP3W1398 53.267 37.700 43.520 0.00 0.00 WT3 +ATOM 29572 H2 TIP3W1398 54.543 37.058 44.020 0.00 0.00 WT3 +ATOM 29573 OH2 TIP3W1418 42.638 6.466 3.438 0.00 0.00 WT3 +ATOM 29574 H1 TIP3W1418 42.342 7.237 2.954 0.00 0.00 WT3 +ATOM 29575 H2 TIP3W1418 43.575 6.412 3.252 0.00 0.00 WT3 +ATOM 29576 OH2 TIP3W1428 53.255 7.712 30.224 0.00 0.00 WT3 +ATOM 29577 H1 TIP3W1428 52.654 7.443 29.529 0.00 0.00 WT3 +ATOM 29578 H2 TIP3W1428 53.977 8.141 29.764 0.00 0.00 WT3 +ATOM 29579 OH2 TIP3W1437 21.812 33.428 36.010 0.00 0.00 WT3 +ATOM 29580 H1 TIP3W1437 21.113 33.691 35.411 0.00 0.00 WT3 +ATOM 29581 H2 TIP3W1437 21.892 32.482 35.883 0.00 0.00 WT3 +ATOM 29582 OH2 TIP3W1440 35.663 26.837 49.256 0.00 0.00 WT3 +ATOM 29583 H1 TIP3W1440 36.237 27.590 49.400 0.00 0.00 WT3 +ATOM 29584 H2 TIP3W1440 34.840 27.079 49.680 0.00 0.00 WT3 +ATOM 29585 OH2 TIP3W1650 55.950 15.832 29.101 0.00 0.00 WT3 +ATOM 29586 H1 TIP3W1650 55.781 14.901 28.958 0.00 0.00 WT3 +ATOM 29587 H2 TIP3W1650 55.829 16.232 28.240 0.00 0.00 WT3 +ATOM 29588 OH2 TIP3W1692 52.974 16.898 46.806 0.00 0.00 WT3 +ATOM 29589 H1 TIP3W1692 52.596 16.791 45.933 0.00 0.00 WT3 +ATOM 29590 H2 TIP3W1692 52.295 17.348 47.308 0.00 0.00 WT3 +ATOM 29591 OH2 TIP3W1707 5.998 20.731 46.612 0.00 0.00 WT3 +ATOM 29592 H1 TIP3W1707 5.923 19.779 46.552 0.00 0.00 WT3 +ATOM 29593 H2 TIP3W1707 5.756 20.935 47.515 0.00 0.00 WT3 +ATOM 29594 OH2 TIP3W1711 19.345 12.552 24.526 0.00 0.00 WT3 +ATOM 29595 H1 TIP3W1711 20.189 12.806 24.152 0.00 0.00 WT3 +ATOM 29596 H2 TIP3W1711 18.730 13.208 24.199 0.00 0.00 WT3 +ATOM 29597 OH2 TIP3W1712 9.041 49.581 56.532 0.00 0.00 WT3 +ATOM 29598 H1 TIP3W1712 9.732 49.174 56.009 0.00 0.00 WT3 +ATOM 29599 H2 TIP3W1712 8.540 48.845 56.883 0.00 0.00 WT3 +ATOM 29600 OH2 TIP3W1715 3.917 8.414 29.634 0.00 0.00 WT3 +ATOM 29601 H1 TIP3W1715 3.682 9.058 28.966 0.00 0.00 WT3 +ATOM 29602 H2 TIP3W1715 4.874 8.399 29.627 0.00 0.00 WT3 +ATOM 29603 OH2 TIP3W1718 12.812 44.003 50.358 0.00 0.00 WT3 +ATOM 29604 H1 TIP3W1718 13.259 44.266 51.162 0.00 0.00 WT3 +ATOM 29605 H2 TIP3W1718 12.835 43.047 50.371 0.00 0.00 WT3 +ATOM 29606 OH2 TIP3W1723 40.150 38.031 17.032 0.00 0.00 WT3 +ATOM 29607 H1 TIP3W1723 39.896 38.954 17.021 0.00 0.00 WT3 +ATOM 29608 H2 TIP3W1723 39.359 37.562 16.765 0.00 0.00 WT3 +ATOM 29609 OH2 TIP3W1725 46.256 38.842 10.488 0.00 0.00 WT3 +ATOM 29610 H1 TIP3W1725 45.724 39.572 10.803 0.00 0.00 WT3 +ATOM 29611 H2 TIP3W1725 45.904 38.645 9.620 0.00 0.00 WT3 +ATOM 29612 OH2 TIP3W1730 15.853 67.745 30.479 0.00 0.00 WT3 +ATOM 29613 H1 TIP3W1730 15.752 68.525 29.934 0.00 0.00 WT3 +ATOM 29614 H2 TIP3W1730 15.178 67.143 30.164 0.00 0.00 WT3 +ATOM 29615 OH2 TIP3W1733 30.076 65.948 61.560 0.00 0.00 WT3 +ATOM 29616 H1 TIP3W1733 29.179 66.225 61.376 0.00 0.00 WT3 +ATOM 29617 H2 TIP3W1733 30.062 64.997 61.449 0.00 0.00 WT3 +ATOM 29618 OH2 TIP3W1740 46.682 57.405 43.828 0.00 0.00 WT3 +ATOM 29619 H1 TIP3W1740 46.912 58.180 44.340 0.00 0.00 WT3 +ATOM 29620 H2 TIP3W1740 47.400 56.792 43.987 0.00 0.00 WT3 +ATOM 29621 OH2 TIP3W1741 50.139 65.303 60.501 0.00 0.00 WT3 +ATOM 29622 H1 TIP3W1741 49.398 65.847 60.768 0.00 0.00 WT3 +ATOM 29623 H2 TIP3W1741 49.914 64.425 60.806 0.00 0.00 WT3 +ATOM 29624 OH2 TIP3W1744 29.520 66.057 52.514 0.00 0.00 WT3 +ATOM 29625 H1 TIP3W1744 28.585 65.852 52.544 0.00 0.00 WT3 +ATOM 29626 H2 TIP3W1744 29.556 67.014 52.538 0.00 0.00 WT3 +ATOM 29627 OH2 TIP3W1748 1.461 26.942 21.523 0.00 0.00 WT3 +ATOM 29628 H1 TIP3W1748 1.918 26.336 20.939 0.00 0.00 WT3 +ATOM 29629 H2 TIP3W1748 0.613 27.086 21.104 0.00 0.00 WT3 +ATOM 29630 OH2 TIP3W1755 55.690 6.718 19.468 0.00 0.00 WT3 +ATOM 29631 H1 TIP3W1755 56.454 6.261 19.820 0.00 0.00 WT3 +ATOM 29632 H2 TIP3W1755 56.002 7.606 19.293 0.00 0.00 WT3 +ATOM 29633 OH2 TIP3W1756 63.034 33.235 43.119 0.00 0.00 WT3 +ATOM 29634 H1 TIP3W1756 63.479 33.198 42.272 0.00 0.00 WT3 +ATOM 29635 H2 TIP3W1756 63.740 33.345 43.756 0.00 0.00 WT3 +ATOM 29636 OH2 TIP3W1764 8.952 54.613 60.266 0.00 0.00 WT3 +ATOM 29637 H1 TIP3W1764 9.732 54.327 59.791 0.00 0.00 WT3 +ATOM 29638 H2 TIP3W1764 9.275 54.853 61.135 0.00 0.00 WT3 +ATOM 29639 OH2 TIP3W1771 15.752 7.412 7.036 0.00 0.00 WT3 +ATOM 29640 H1 TIP3W1771 15.556 6.938 7.845 0.00 0.00 WT3 +ATOM 29641 H2 TIP3W1771 14.947 7.888 6.836 0.00 0.00 WT3 +ATOM 29642 OH2 TIP3W1772 28.937 14.226 24.815 0.00 0.00 WT3 +ATOM 29643 H1 TIP3W1772 29.015 13.311 24.544 0.00 0.00 WT3 +ATOM 29644 H2 TIP3W1772 28.932 14.194 25.771 0.00 0.00 WT3 +ATOM 29645 OH2 TIP3W1773 42.394 10.629 9.743 0.00 0.00 WT3 +ATOM 29646 H1 TIP3W1773 42.741 11.288 10.345 0.00 0.00 WT3 +ATOM 29647 H2 TIP3W1773 43.159 10.117 9.481 0.00 0.00 WT3 +ATOM 29648 OH2 TIP3W1775 37.099 10.705 61.309 0.00 0.00 WT3 +ATOM 29649 H1 TIP3W1775 36.801 9.799 61.226 0.00 0.00 WT3 +ATOM 29650 H2 TIP3W1775 37.010 10.902 62.241 0.00 0.00 WT3 +ATOM 29651 OH2 TIP3W1776 14.624 22.245 15.599 0.00 0.00 WT3 +ATOM 29652 H1 TIP3W1776 15.067 21.467 15.938 0.00 0.00 WT3 +ATOM 29653 H2 TIP3W1776 15.314 22.741 15.159 0.00 0.00 WT3 +ATOM 29654 OH2 TIP3W1778 64.192 11.039 2.682 0.00 0.00 WT3 +ATOM 29655 H1 TIP3W1778 63.272 10.788 2.605 0.00 0.00 WT3 +ATOM 29656 H2 TIP3W1778 64.547 10.924 1.800 0.00 0.00 WT3 +ATOM 29657 OH2 TIP3W1782 20.106 18.276 37.061 0.00 0.00 WT3 +ATOM 29658 H1 TIP3W1782 20.314 17.646 37.751 0.00 0.00 WT3 +ATOM 29659 H2 TIP3W1782 19.768 19.040 37.528 0.00 0.00 WT3 +ATOM 29660 OH2 TIP3W1794 47.155 60.225 61.309 0.00 0.00 WT3 +ATOM 29661 H1 TIP3W1794 47.257 60.645 62.163 0.00 0.00 WT3 +ATOM 29662 H2 TIP3W1794 47.241 60.940 60.679 0.00 0.00 WT3 +ATOM 29663 OH2 TIP3W1795 68.219 0.911 59.716 0.00 0.00 WT3 +ATOM 29664 H1 TIP3W1795 68.049 1.391 60.526 0.00 0.00 WT3 +ATOM 29665 H2 TIP3W1795 67.552 0.226 59.698 0.00 0.00 WT3 +ATOM 29666 OH2 TIP3W1796 51.859 18.698 14.035 0.00 0.00 WT3 +ATOM 29667 H1 TIP3W1796 51.543 18.323 13.212 0.00 0.00 WT3 +ATOM 29668 H2 TIP3W1796 51.088 19.113 14.421 0.00 0.00 WT3 +ATOM 29669 OH2 TIP3W1802 69.673 3.094 66.891 0.00 0.00 WT3 +ATOM 29670 H1 TIP3W1802 69.510 2.738 67.764 0.00 0.00 WT3 +ATOM 29671 H2 TIP3W1802 69.454 4.023 66.965 0.00 0.00 WT3 +ATOM 29672 OH2 TIP3W1811 34.561 50.507 18.725 0.00 0.00 WT3 +ATOM 29673 H1 TIP3W1811 34.791 51.007 19.508 0.00 0.00 WT3 +ATOM 29674 H2 TIP3W1811 34.333 51.171 18.074 0.00 0.00 WT3 +ATOM 29675 OH2 TIP3W1818 65.117 5.054 51.652 0.00 0.00 WT3 +ATOM 29676 H1 TIP3W1818 64.404 5.536 51.232 0.00 0.00 WT3 +ATOM 29677 H2 TIP3W1818 64.819 4.921 52.551 0.00 0.00 WT3 +ATOM 29678 OH2 TIP3W1820 57.377 15.230 35.518 0.00 0.00 WT3 +ATOM 29679 H1 TIP3W1820 56.612 15.182 34.944 0.00 0.00 WT3 +ATOM 29680 H2 TIP3W1820 58.125 15.158 34.926 0.00 0.00 WT3 +ATOM 29681 OH2 TIP3W1824 59.767 2.784 16.669 0.00 0.00 WT3 +ATOM 29682 H1 TIP3W1824 60.244 2.373 17.390 0.00 0.00 WT3 +ATOM 29683 H2 TIP3W1824 59.625 2.076 16.040 0.00 0.00 WT3 +ATOM 29684 OH2 TIP3W1827 49.690 57.414 47.501 0.00 0.00 WT3 +ATOM 29685 H1 TIP3W1827 50.264 56.873 46.960 0.00 0.00 WT3 +ATOM 29686 H2 TIP3W1827 49.923 57.186 48.401 0.00 0.00 WT3 +ATOM 29687 OH2 TIP3W1831 0.973 11.547 21.911 0.00 0.00 WT3 +ATOM 29688 H1 TIP3W1831 1.876 11.266 21.762 0.00 0.00 WT3 +ATOM 29689 H2 TIP3W1831 0.479 10.732 22.001 0.00 0.00 WT3 +ATOM 29690 OH2 TIP3W1845 8.563 14.688 67.628 0.00 0.00 WT3 +ATOM 29691 H1 TIP3W1845 8.955 14.828 68.490 0.00 0.00 WT3 +ATOM 29692 H2 TIP3W1845 8.796 13.787 67.402 0.00 0.00 WT3 +ATOM 29693 OH2 TIP3W1862 69.175 18.868 11.247 0.00 0.00 WT3 +ATOM 29694 H1 TIP3W1862 68.890 18.985 10.340 0.00 0.00 WT3 +ATOM 29695 H2 TIP3W1862 69.427 19.746 11.534 0.00 0.00 WT3 +ATOM 29696 OH2 TIP3W1863 21.905 64.703 62.182 0.00 0.00 WT3 +ATOM 29697 H1 TIP3W1863 22.448 64.218 62.803 0.00 0.00 WT3 +ATOM 29698 H2 TIP3W1863 22.532 65.113 61.585 0.00 0.00 WT3 +ATOM 29699 OH2 TIP3W1888 64.601 36.200 28.991 0.00 0.00 WT3 +ATOM 29700 H1 TIP3W1888 63.926 35.821 29.553 0.00 0.00 WT3 +ATOM 29701 H2 TIP3W1888 64.346 35.945 28.104 0.00 0.00 WT3 +ATOM 29702 OH2 TIP3W1938 67.790 53.947 37.809 0.00 0.00 WT3 +ATOM 29703 H1 TIP3W1938 68.693 53.889 38.121 0.00 0.00 WT3 +ATOM 29704 H2 TIP3W1938 67.277 53.484 38.472 0.00 0.00 WT3 +ATOM 29705 OH2 TIP3W2123 67.095 64.395 48.518 0.00 0.00 WT3 +ATOM 29706 H1 TIP3W2123 67.799 64.933 48.156 0.00 0.00 WT3 +ATOM 29707 H2 TIP3W2123 66.338 64.586 47.965 0.00 0.00 WT3 +ATOM 29708 OH2 TIP3W2133 31.306 37.762 17.770 0.00 0.00 WT3 +ATOM 29709 H1 TIP3W2133 31.630 36.862 17.803 0.00 0.00 WT3 +ATOM 29710 H2 TIP3W2133 30.704 37.773 17.026 0.00 0.00 WT3 +ATOM 29711 OH2 TIP3W2145 29.639 29.287 31.467 0.00 0.00 WT3 +ATOM 29712 H1 TIP3W2145 30.022 29.182 32.338 0.00 0.00 WT3 +ATOM 29713 H2 TIP3W2145 30.366 29.128 30.864 0.00 0.00 WT3 +ATOM 29714 OH2 TIP3W2151 69.198 22.034 7.478 0.00 0.00 WT3 +ATOM 29715 H1 TIP3W2151 68.562 21.672 6.860 0.00 0.00 WT3 +ATOM 29716 H2 TIP3W2151 69.979 21.492 7.364 0.00 0.00 WT3 +ATOM 29717 OH2 TIP3W2165 58.111 9.815 17.533 0.00 0.00 WT3 +ATOM 29718 H1 TIP3W2165 58.051 10.764 17.429 0.00 0.00 WT3 +ATOM 29719 H2 TIP3W2165 59.050 9.629 17.508 0.00 0.00 WT3 +ATOM 29720 OH2 TIP3W2167 37.379 51.000 67.446 0.00 0.00 WT3 +ATOM 29721 H1 TIP3W2167 37.949 50.552 66.822 0.00 0.00 WT3 +ATOM 29722 H2 TIP3W2167 37.821 50.902 68.289 0.00 0.00 WT3 +ATOM 29723 OH2 TIP3W2172 38.852 36.550 50.022 0.00 0.00 WT3 +ATOM 29724 H1 TIP3W2172 38.142 36.665 49.391 0.00 0.00 WT3 +ATOM 29725 H2 TIP3W2172 38.524 35.892 50.635 0.00 0.00 WT3 +ATOM 29726 OH2 TIP3W2180 10.680 60.321 67.194 0.00 0.00 WT3 +ATOM 29727 H1 TIP3W2180 10.869 60.252 68.130 0.00 0.00 WT3 +ATOM 29728 H2 TIP3W2180 11.339 59.767 66.774 0.00 0.00 WT3 +ATOM 29729 OH2 TIP3W2185 35.795 69.085 58.354 0.00 0.00 WT3 +ATOM 29730 H1 TIP3W2185 34.849 68.958 58.430 0.00 0.00 WT3 +ATOM 29731 H2 TIP3W2185 36.071 69.362 59.227 0.00 0.00 WT3 +ATOM 29732 OH2 TIP3W2186 37.963 16.913 65.774 0.00 0.00 WT3 +ATOM 29733 H1 TIP3W2186 38.406 17.061 66.610 0.00 0.00 WT3 +ATOM 29734 H2 TIP3W2186 37.082 16.629 66.017 0.00 0.00 WT3 +ATOM 29735 OH2 TIP3W2187 38.868 67.688 31.309 0.00 0.00 WT3 +ATOM 29736 H1 TIP3W2187 39.596 68.221 31.630 0.00 0.00 WT3 +ATOM 29737 H2 TIP3W2187 38.161 68.315 31.157 0.00 0.00 WT3 +ATOM 29738 OH2 TIP3W2198 60.343 64.248 61.301 0.00 0.00 WT3 +ATOM 29739 H1 TIP3W2198 60.729 63.438 60.967 0.00 0.00 WT3 +ATOM 29740 H2 TIP3W2198 59.402 64.072 61.327 0.00 0.00 WT3 +ATOM 29741 OH2 TIP3W2211 23.419 16.793 67.825 0.00 0.00 WT3 +ATOM 29742 H1 TIP3W2211 23.657 16.346 67.012 0.00 0.00 WT3 +ATOM 29743 H2 TIP3W2211 22.956 16.129 68.337 0.00 0.00 WT3 +ATOM 29744 OH2 TIP3W2227 4.921 7.024 54.323 0.00 0.00 WT3 +ATOM 29745 H1 TIP3W2227 4.749 6.338 54.968 0.00 0.00 WT3 +ATOM 29746 H2 TIP3W2227 5.867 6.990 54.182 0.00 0.00 WT3 +ATOM 29747 OH2 TIP3W2231 34.789 54.057 25.473 0.00 0.00 WT3 +ATOM 29748 H1 TIP3W2231 35.160 53.373 24.915 0.00 0.00 WT3 +ATOM 29749 H2 TIP3W2231 35.181 54.868 25.151 0.00 0.00 WT3 +ATOM 29750 OH2 TIP3W2237 13.032 18.571 62.642 0.00 0.00 WT3 +ATOM 29751 H1 TIP3W2237 12.099 18.779 62.687 0.00 0.00 WT3 +ATOM 29752 H2 TIP3W2237 13.357 19.085 61.903 0.00 0.00 WT3 +ATOM 29753 OH2 TIP3W2240 42.622 24.874 68.583 0.00 0.00 WT3 +ATOM 29754 H1 TIP3W2240 42.682 25.420 67.799 0.00 0.00 WT3 +ATOM 29755 H2 TIP3W2240 41.970 25.311 69.131 0.00 0.00 WT3 +ATOM 29756 OH2 TIP3W2244 16.168 21.145 5.606 0.00 0.00 WT3 +ATOM 29757 H1 TIP3W2244 15.385 21.689 5.686 0.00 0.00 WT3 +ATOM 29758 H2 TIP3W2244 15.919 20.451 4.997 0.00 0.00 WT3 +ATOM 29759 OH2 TIP3W2246 18.044 35.128 47.254 0.00 0.00 WT3 +ATOM 29760 H1 TIP3W2246 18.970 34.918 47.375 0.00 0.00 WT3 +ATOM 29761 H2 TIP3W2246 17.842 34.822 46.370 0.00 0.00 WT3 +ATOM 29762 OH2 TIP3W2248 50.387 5.745 61.655 0.00 0.00 WT3 +ATOM 29763 H1 TIP3W2248 50.879 6.480 62.023 0.00 0.00 WT3 +ATOM 29764 H2 TIP3W2248 50.194 5.185 62.407 0.00 0.00 WT3 +ATOM 29765 OH2 TIP3W2250 10.067 62.691 8.175 0.00 0.00 WT3 +ATOM 29766 H1 TIP3W2250 9.952 62.038 8.865 0.00 0.00 WT3 +ATOM 29767 H2 TIP3W2250 9.189 62.816 7.815 0.00 0.00 WT3 +ATOM 29768 OH2 TIP3W2257 1.243 38.413 22.314 0.00 0.00 WT3 +ATOM 29769 H1 TIP3W2257 1.692 37.602 22.551 0.00 0.00 WT3 +ATOM 29770 H2 TIP3W2257 1.154 38.369 21.362 0.00 0.00 WT3 +ATOM 29771 OH2 TIP3W2258 36.886 59.720 45.110 0.00 0.00 WT3 +ATOM 29772 H1 TIP3W2258 37.278 59.069 45.693 0.00 0.00 WT3 +ATOM 29773 H2 TIP3W2258 37.615 60.032 44.574 0.00 0.00 WT3 +ATOM 29774 OH2 TIP3W2263 21.782 17.955 61.147 0.00 0.00 WT3 +ATOM 29775 H1 TIP3W2263 22.012 18.550 60.433 0.00 0.00 WT3 +ATOM 29776 H2 TIP3W2263 22.612 17.553 61.401 0.00 0.00 WT3 +ATOM 29777 OH2 TIP3W2268 38.392 44.825 29.824 0.00 0.00 WT3 +ATOM 29778 H1 TIP3W2268 37.941 44.016 30.066 0.00 0.00 WT3 +ATOM 29779 H2 TIP3W2268 39.090 44.542 29.232 0.00 0.00 WT3 +ATOM 29780 OH2 TIP3W2272 32.522 46.386 28.866 0.00 0.00 WT3 +ATOM 29781 H1 TIP3W2272 32.671 45.606 28.331 0.00 0.00 WT3 +ATOM 29782 H2 TIP3W2272 33.215 46.992 28.605 0.00 0.00 WT3 +ATOM 29783 OH2 TIP3W2278 12.490 22.649 24.023 0.00 0.00 WT3 +ATOM 29784 H1 TIP3W2278 11.707 22.102 23.960 0.00 0.00 WT3 +ATOM 29785 H2 TIP3W2278 13.204 22.080 23.734 0.00 0.00 WT3 +ATOM 29786 OH2 TIP3W2280 66.262 32.813 6.298 0.00 0.00 WT3 +ATOM 29787 H1 TIP3W2280 65.651 33.179 5.659 0.00 0.00 WT3 +ATOM 29788 H2 TIP3W2280 65.868 31.980 6.557 0.00 0.00 WT3 +ATOM 29789 OH2 TIP3W2285 52.294 60.015 1.935 0.00 0.00 WT3 +ATOM 29790 H1 TIP3W2285 52.046 59.183 1.531 0.00 0.00 WT3 +ATOM 29791 H2 TIP3W2285 51.647 60.148 2.627 0.00 0.00 WT3 +ATOM 29792 OH2 TIP3W2289 29.231 36.361 58.541 0.00 0.00 WT3 +ATOM 29793 H1 TIP3W2289 29.866 36.886 59.028 0.00 0.00 WT3 +ATOM 29794 H2 TIP3W2289 28.520 36.970 58.340 0.00 0.00 WT3 +ATOM 29795 OH2 TIP3W2292 64.861 38.589 12.570 0.00 0.00 WT3 +ATOM 29796 H1 TIP3W2292 65.045 39.126 11.799 0.00 0.00 WT3 +ATOM 29797 H2 TIP3W2292 65.676 38.114 12.732 0.00 0.00 WT3 +ATOM 29798 OH2 TIP3W2295 5.160 15.821 60.361 0.00 0.00 WT3 +ATOM 29799 H1 TIP3W2295 5.747 15.566 61.072 0.00 0.00 WT3 +ATOM 29800 H2 TIP3W2295 5.737 16.204 59.700 0.00 0.00 WT3 +ATOM 29801 OH2 TIP3W2298 54.061 64.354 37.420 0.00 0.00 WT3 +ATOM 29802 H1 TIP3W2298 53.193 63.957 37.349 0.00 0.00 WT3 +ATOM 29803 H2 TIP3W2298 54.442 63.960 38.205 0.00 0.00 WT3 +ATOM 29804 OH2 TIP3W2304 32.864 21.206 45.305 0.00 0.00 WT3 +ATOM 29805 H1 TIP3W2304 31.984 21.383 44.973 0.00 0.00 WT3 +ATOM 29806 H2 TIP3W2304 32.747 21.102 46.250 0.00 0.00 WT3 +ATOM 29807 OH2 TIP3W2305 22.582 47.505 64.060 0.00 0.00 WT3 +ATOM 29808 H1 TIP3W2305 22.152 48.153 63.502 0.00 0.00 WT3 +ATOM 29809 H2 TIP3W2305 21.908 47.246 64.689 0.00 0.00 WT3 +ATOM 29810 OH2 TIP3W2316 6.459 44.715 20.644 0.00 0.00 WT3 +ATOM 29811 H1 TIP3W2316 6.367 43.926 20.111 0.00 0.00 WT3 +ATOM 29812 H2 TIP3W2316 7.404 44.853 20.709 0.00 0.00 WT3 +ATOM 29813 OH2 TIP3W2334 1.064 35.858 6.131 0.00 0.00 WT3 +ATOM 29814 H1 TIP3W2334 0.900 35.411 5.300 0.00 0.00 WT3 +ATOM 29815 H2 TIP3W2334 1.564 36.637 5.890 0.00 0.00 WT3 +ATOM 29816 OH2 TIP3W2362 36.370 34.376 58.150 0.00 0.00 WT3 +ATOM 29817 H1 TIP3W2362 35.903 34.814 57.438 0.00 0.00 WT3 +ATOM 29818 H2 TIP3W2362 35.951 34.700 58.947 0.00 0.00 WT3 +ATOM 29819 OH2 TIP3W2561 12.163 18.195 66.752 0.00 0.00 WT3 +ATOM 29820 H1 TIP3W2561 12.574 17.915 65.934 0.00 0.00 WT3 +ATOM 29821 H2 TIP3W2561 11.224 18.108 66.590 0.00 0.00 WT3 +ATOM 29822 OH2 TIP3W2587 2.032 23.922 17.711 0.00 0.00 WT3 +ATOM 29823 H1 TIP3W2587 2.547 23.866 16.906 0.00 0.00 WT3 +ATOM 29824 H2 TIP3W2587 1.178 23.559 17.474 0.00 0.00 WT3 +ATOM 29825 OH2 TIP3W2590 29.415 23.455 22.316 0.00 0.00 WT3 +ATOM 29826 H1 TIP3W2590 28.653 23.001 22.675 0.00 0.00 WT3 +ATOM 29827 H2 TIP3W2590 29.053 24.228 21.884 0.00 0.00 WT3 +ATOM 29828 OH2 TIP3W2591 68.286 59.877 52.441 0.00 0.00 WT3 +ATOM 29829 H1 TIP3W2591 68.547 60.513 53.107 0.00 0.00 WT3 +ATOM 29830 H2 TIP3W2591 67.348 59.753 52.583 0.00 0.00 WT3 +ATOM 29831 OH2 TIP3W2606 29.347 62.725 29.555 0.00 0.00 WT3 +ATOM 29832 H1 TIP3W2606 29.025 63.175 30.337 0.00 0.00 WT3 +ATOM 29833 H2 TIP3W2606 28.677 62.890 28.891 0.00 0.00 WT3 +ATOM 29834 OH2 TIP3W2607 53.517 1.567 12.496 0.00 0.00 WT3 +ATOM 29835 H1 TIP3W2607 53.893 2.435 12.349 0.00 0.00 WT3 +ATOM 29836 H2 TIP3W2607 54.141 0.964 12.093 0.00 0.00 WT3 +ATOM 29837 OH2 TIP3W2608 25.711 18.272 59.536 0.00 0.00 WT3 +ATOM 29838 H1 TIP3W2608 26.281 18.842 60.053 0.00 0.00 WT3 +ATOM 29839 H2 TIP3W2608 26.310 17.777 58.978 0.00 0.00 WT3 +ATOM 29840 OH2 TIP3W2610 67.176 68.571 64.443 0.00 0.00 WT3 +ATOM 29841 H1 TIP3W2610 66.560 68.578 65.177 0.00 0.00 WT3 +ATOM 29842 H2 TIP3W2610 66.924 69.326 63.911 0.00 0.00 WT3 +ATOM 29843 OH2 TIP3W2617 34.300 65.447 51.089 0.00 0.00 WT3 +ATOM 29844 H1 TIP3W2617 33.461 65.732 50.728 0.00 0.00 WT3 +ATOM 29845 H2 TIP3W2617 34.956 65.896 50.555 0.00 0.00 WT3 +ATOM 29846 OH2 TIP3W2624 25.110 22.851 26.277 0.00 0.00 WT3 +ATOM 29847 H1 TIP3W2624 25.160 22.124 25.657 0.00 0.00 WT3 +ATOM 29848 H2 TIP3W2624 24.242 23.229 26.134 0.00 0.00 WT3 +ATOM 29849 OH2 TIP3W2629 46.360 61.079 58.775 0.00 0.00 WT3 +ATOM 29850 H1 TIP3W2629 45.537 61.180 58.297 0.00 0.00 WT3 +ATOM 29851 H2 TIP3W2629 46.905 60.539 58.202 0.00 0.00 WT3 +ATOM 29852 OH2 TIP3W2630 11.141 13.121 31.599 0.00 0.00 WT3 +ATOM 29853 H1 TIP3W2630 10.987 13.684 30.841 0.00 0.00 WT3 +ATOM 29854 H2 TIP3W2630 11.793 13.592 32.118 0.00 0.00 WT3 +ATOM 29855 OH2 TIP3W2634 55.383 27.958 62.426 0.00 0.00 WT3 +ATOM 29856 H1 TIP3W2634 54.599 27.556 62.800 0.00 0.00 WT3 +ATOM 29857 H2 TIP3W2634 55.329 27.765 61.490 0.00 0.00 WT3 +ATOM 29858 OH2 TIP3W2635 25.533 69.699 12.623 0.00 0.00 WT3 +ATOM 29859 H1 TIP3W2635 25.920 69.598 13.492 0.00 0.00 WT3 +ATOM 29860 H2 TIP3W2635 25.149 70.576 12.632 0.00 0.00 WT3 +ATOM 29861 OH2 TIP3W2638 37.506 48.230 25.118 0.00 0.00 WT3 +ATOM 29862 H1 TIP3W2638 38.034 47.527 25.496 0.00 0.00 WT3 +ATOM 29863 H2 TIP3W2638 36.615 47.881 25.107 0.00 0.00 WT3 +ATOM 29864 OH2 TIP3W2641 65.927 18.239 43.988 0.00 0.00 WT3 +ATOM 29865 H1 TIP3W2641 66.871 18.196 44.138 0.00 0.00 WT3 +ATOM 29866 H2 TIP3W2641 65.833 18.768 43.195 0.00 0.00 WT3 +ATOM 29867 OH2 TIP3W2650 10.051 41.221 65.283 0.00 0.00 WT3 +ATOM 29868 H1 TIP3W2650 10.363 41.618 66.096 0.00 0.00 WT3 +ATOM 29869 H2 TIP3W2650 9.662 40.390 65.555 0.00 0.00 WT3 +ATOM 29870 OH2 TIP3W2652 46.184 25.820 22.807 0.00 0.00 WT3 +ATOM 29871 H1 TIP3W2652 46.525 26.521 23.363 0.00 0.00 WT3 +ATOM 29872 H2 TIP3W2652 45.238 25.835 22.955 0.00 0.00 WT3 +ATOM 29873 OH2 TIP3W2660 17.982 55.306 65.694 0.00 0.00 WT3 +ATOM 29874 H1 TIP3W2660 17.064 55.297 65.964 0.00 0.00 WT3 +ATOM 29875 H2 TIP3W2660 18.359 56.060 66.147 0.00 0.00 WT3 +ATOM 29876 OH2 TIP3W2661 27.586 5.738 4.884 0.00 0.00 WT3 +ATOM 29877 H1 TIP3W2661 27.116 5.589 5.705 0.00 0.00 WT3 +ATOM 29878 H2 TIP3W2661 27.288 5.036 4.306 0.00 0.00 WT3 +ATOM 29879 OH2 TIP3W2662 34.149 62.667 54.564 0.00 0.00 WT3 +ATOM 29880 H1 TIP3W2662 33.393 62.125 54.337 0.00 0.00 WT3 +ATOM 29881 H2 TIP3W2662 34.635 62.145 55.203 0.00 0.00 WT3 +ATOM 29882 OH2 TIP3W2666 55.534 28.581 29.966 0.00 0.00 WT3 +ATOM 29883 H1 TIP3W2666 55.364 29.443 30.345 0.00 0.00 WT3 +ATOM 29884 H2 TIP3W2666 56.443 28.625 29.669 0.00 0.00 WT3 +ATOM 29885 OH2 TIP3W2667 4.515 46.697 63.767 0.00 0.00 WT3 +ATOM 29886 H1 TIP3W2667 4.178 46.965 64.622 0.00 0.00 WT3 +ATOM 29887 H2 TIP3W2667 3.872 46.068 63.441 0.00 0.00 WT3 +ATOM 29888 OH2 TIP3W2673 3.908 26.748 53.000 0.00 0.00 WT3 +ATOM 29889 H1 TIP3W2673 3.921 26.982 52.072 0.00 0.00 WT3 +ATOM 29890 H2 TIP3W2673 4.725 27.104 53.349 0.00 0.00 WT3 +ATOM 29891 OH2 TIP3W2674 6.680 9.121 20.884 0.00 0.00 WT3 +ATOM 29892 H1 TIP3W2674 7.030 9.862 21.378 0.00 0.00 WT3 +ATOM 29893 H2 TIP3W2674 6.464 8.469 21.550 0.00 0.00 WT3 +ATOM 29894 OH2 TIP3W2675 33.883 7.439 14.208 0.00 0.00 WT3 +ATOM 29895 H1 TIP3W2675 34.301 6.958 13.493 0.00 0.00 WT3 +ATOM 29896 H2 TIP3W2675 33.936 6.847 14.958 0.00 0.00 WT3 +ATOM 29897 OH2 TIP3W2676 23.405 34.767 64.333 0.00 0.00 WT3 +ATOM 29898 H1 TIP3W2676 23.297 33.818 64.274 0.00 0.00 WT3 +ATOM 29899 H2 TIP3W2676 24.352 34.903 64.291 0.00 0.00 WT3 +ATOM 29900 OH2 TIP3W2681 20.880 10.893 52.627 0.00 0.00 WT3 +ATOM 29901 H1 TIP3W2681 20.728 11.499 53.352 0.00 0.00 WT3 +ATOM 29902 H2 TIP3W2681 21.508 11.346 52.064 0.00 0.00 WT3 +ATOM 29903 OH2 TIP3W2683 36.183 25.025 63.134 0.00 0.00 WT3 +ATOM 29904 H1 TIP3W2683 35.727 25.447 63.862 0.00 0.00 WT3 +ATOM 29905 H2 TIP3W2683 35.679 24.229 62.963 0.00 0.00 WT3 +ATOM 29906 OH2 TIP3W2684 2.975 52.213 19.510 0.00 0.00 WT3 +ATOM 29907 H1 TIP3W2684 2.827 52.199 20.455 0.00 0.00 WT3 +ATOM 29908 H2 TIP3W2684 2.566 53.026 19.214 0.00 0.00 WT3 +ATOM 29909 OH2 TIP3W2689 39.096 22.861 69.119 0.00 0.00 WT3 +ATOM 29910 H1 TIP3W2689 38.650 22.420 69.842 0.00 0.00 WT3 +ATOM 29911 H2 TIP3W2689 39.677 23.492 69.544 0.00 0.00 WT3 +ATOM 29912 OH2 TIP3W2690 38.765 49.643 42.646 0.00 0.00 WT3 +ATOM 29913 H1 TIP3W2690 37.932 49.171 42.669 0.00 0.00 WT3 +ATOM 29914 H2 TIP3W2690 39.416 48.993 42.908 0.00 0.00 WT3 +ATOM 29915 OH2 TIP3W2691 47.753 1.457 27.050 0.00 0.00 WT3 +ATOM 29916 H1 TIP3W2691 47.073 1.176 26.438 0.00 0.00 WT3 +ATOM 29917 H2 TIP3W2691 47.271 1.827 27.790 0.00 0.00 WT3 +ATOM 29918 OH2 TIP3W2693 10.317 68.516 18.513 0.00 0.00 WT3 +ATOM 29919 H1 TIP3W2693 10.339 67.663 18.078 0.00 0.00 WT3 +ATOM 29920 H2 TIP3W2693 10.811 68.385 19.322 0.00 0.00 WT3 +ATOM 29921 OH2 TIP3W2694 29.366 1.494 10.413 0.00 0.00 WT3 +ATOM 29922 H1 TIP3W2694 30.163 1.316 9.914 0.00 0.00 WT3 +ATOM 29923 H2 TIP3W2694 29.083 0.636 10.727 0.00 0.00 WT3 +ATOM 29924 OH2 TIP3W2696 6.228 24.623 5.778 0.00 0.00 WT3 +ATOM 29925 H1 TIP3W2696 6.604 24.795 6.641 0.00 0.00 WT3 +ATOM 29926 H2 TIP3W2696 6.980 24.619 5.185 0.00 0.00 WT3 +ATOM 29927 OH2 TIP3W2702 67.069 13.436 23.948 0.00 0.00 WT3 +ATOM 29928 H1 TIP3W2702 66.410 13.954 23.486 0.00 0.00 WT3 +ATOM 29929 H2 TIP3W2702 67.789 13.352 23.323 0.00 0.00 WT3 +ATOM 29930 OH2 TIP3W2705 15.281 47.636 29.426 0.00 0.00 WT3 +ATOM 29931 H1 TIP3W2705 16.092 47.701 28.921 0.00 0.00 WT3 +ATOM 29932 H2 TIP3W2705 14.590 47.600 28.765 0.00 0.00 WT3 +ATOM 29933 OH2 TIP3W2708 29.445 39.775 52.581 0.00 0.00 WT3 +ATOM 29934 H1 TIP3W2708 28.591 39.886 52.164 0.00 0.00 WT3 +ATOM 29935 H2 TIP3W2708 29.673 40.649 52.898 0.00 0.00 WT3 +ATOM 29936 OH2 TIP3W2711 32.230 54.503 28.150 0.00 0.00 WT3 +ATOM 29937 H1 TIP3W2711 32.336 55.244 28.746 0.00 0.00 WT3 +ATOM 29938 H2 TIP3W2711 31.399 54.104 28.409 0.00 0.00 WT3 +ATOM 29939 OH2 TIP3W2722 61.253 46.928 23.278 0.00 0.00 WT3 +ATOM 29940 H1 TIP3W2722 60.590 46.277 23.049 0.00 0.00 WT3 +ATOM 29941 H2 TIP3W2722 61.198 47.002 24.231 0.00 0.00 WT3 +ATOM 29942 OH2 TIP3W2729 66.409 56.905 31.022 0.00 0.00 WT3 +ATOM 29943 H1 TIP3W2729 65.507 57.144 31.235 0.00 0.00 WT3 +ATOM 29944 H2 TIP3W2729 66.325 56.209 30.370 0.00 0.00 WT3 +ATOM 29945 OH2 TIP3W2748 37.596 55.359 4.501 0.00 0.00 WT3 +ATOM 29946 H1 TIP3W2748 36.982 56.080 4.634 0.00 0.00 WT3 +ATOM 29947 H2 TIP3W2748 37.186 54.611 4.937 0.00 0.00 WT3 +ATOM 29948 OH2 TIP3W2751 65.123 30.498 70.564 0.00 0.00 WT3 +ATOM 29949 H1 TIP3W2751 65.916 30.642 70.048 0.00 0.00 WT3 +ATOM 29950 H2 TIP3W2751 64.476 30.189 69.929 0.00 0.00 WT3 +ATOM 29951 OH2 TIP3W2764 33.601 59.376 58.189 0.00 0.00 WT3 +ATOM 29952 H1 TIP3W2764 33.546 59.372 57.233 0.00 0.00 WT3 +ATOM 29953 H2 TIP3W2764 33.041 60.104 58.459 0.00 0.00 WT3 +ATOM 29954 OH2 TIP3W2766 62.098 63.407 27.521 0.00 0.00 WT3 +ATOM 29955 H1 TIP3W2766 61.256 63.836 27.370 0.00 0.00 WT3 +ATOM 29956 H2 TIP3W2766 62.643 63.683 26.784 0.00 0.00 WT3 +ATOM 29957 OH2 TIP3W2786 51.113 20.984 11.433 0.00 0.00 WT3 +ATOM 29958 H1 TIP3W2786 50.909 20.580 10.589 0.00 0.00 WT3 +ATOM 29959 H2 TIP3W2786 50.364 20.769 11.989 0.00 0.00 WT3 +ATOM 29960 OH2 TIP3W2985 58.252 47.460 22.614 0.00 0.00 WT3 +ATOM 29961 H1 TIP3W2985 58.328 47.729 21.698 0.00 0.00 WT3 +ATOM 29962 H2 TIP3W2985 58.325 46.506 22.591 0.00 0.00 WT3 +ATOM 29963 OH2 TIP3W3005 39.945 38.160 10.156 0.00 0.00 WT3 +ATOM 29964 H1 TIP3W3005 39.322 38.677 10.668 0.00 0.00 WT3 +ATOM 29965 H2 TIP3W3005 40.675 38.003 10.754 0.00 0.00 WT3 +ATOM 29966 OH2 TIP3W3010 2.385 47.701 8.784 0.00 0.00 WT3 +ATOM 29967 H1 TIP3W3010 2.835 46.993 8.323 0.00 0.00 WT3 +ATOM 29968 H2 TIP3W3010 2.908 47.842 9.574 0.00 0.00 WT3 +ATOM 29969 OH2 TIP3W3012 39.773 24.433 20.643 0.00 0.00 WT3 +ATOM 29970 H1 TIP3W3012 39.013 24.941 20.357 0.00 0.00 WT3 +ATOM 29971 H2 TIP3W3012 39.454 23.924 21.389 0.00 0.00 WT3 +ATOM 29972 OH2 TIP3W3016 59.138 39.144 27.474 0.00 0.00 WT3 +ATOM 29973 H1 TIP3W3016 58.426 38.807 28.018 0.00 0.00 WT3 +ATOM 29974 H2 TIP3W3016 58.974 38.772 26.607 0.00 0.00 WT3 +ATOM 29975 OH2 TIP3W3024 11.557 5.510 67.128 0.00 0.00 WT3 +ATOM 29976 H1 TIP3W3024 11.743 5.597 66.193 0.00 0.00 WT3 +ATOM 29977 H2 TIP3W3024 10.854 4.861 67.172 0.00 0.00 WT3 +ATOM 29978 OH2 TIP3W3027 55.103 1.163 26.661 0.00 0.00 WT3 +ATOM 29979 H1 TIP3W3027 55.837 1.543 26.178 0.00 0.00 WT3 +ATOM 29980 H2 TIP3W3027 54.752 1.890 27.175 0.00 0.00 WT3 +ATOM 29981 OH2 TIP3W3033 20.417 45.216 30.264 0.00 0.00 WT3 +ATOM 29982 H1 TIP3W3033 20.632 46.020 30.737 0.00 0.00 WT3 +ATOM 29983 H2 TIP3W3033 21.134 44.617 30.472 0.00 0.00 WT3 +ATOM 29984 OH2 TIP3W3036 51.770 66.781 56.121 0.00 0.00 WT3 +ATOM 29985 H1 TIP3W3036 52.638 67.152 55.962 0.00 0.00 WT3 +ATOM 29986 H2 TIP3W3036 51.731 66.010 55.555 0.00 0.00 WT3 +ATOM 29987 OH2 TIP3W3049 10.911 28.503 36.549 0.00 0.00 WT3 +ATOM 29988 H1 TIP3W3049 10.462 28.312 35.726 0.00 0.00 WT3 +ATOM 29989 H2 TIP3W3049 10.223 28.831 37.128 0.00 0.00 WT3 +ATOM 29990 OH2 TIP3W3050 20.315 30.140 24.010 0.00 0.00 WT3 +ATOM 29991 H1 TIP3W3050 19.452 30.522 24.174 0.00 0.00 WT3 +ATOM 29992 H2 TIP3W3050 20.234 29.231 24.298 0.00 0.00 WT3 +ATOM 29993 OH2 TIP3W3053 25.525 41.677 28.398 0.00 0.00 WT3 +ATOM 29994 H1 TIP3W3053 25.104 41.590 29.253 0.00 0.00 WT3 +ATOM 29995 H2 TIP3W3053 24.862 41.385 27.772 0.00 0.00 WT3 +ATOM 29996 OH2 TIP3W3057 34.324 22.959 7.889 0.00 0.00 WT3 +ATOM 29997 H1 TIP3W3057 33.449 22.956 8.278 0.00 0.00 WT3 +ATOM 29998 H2 TIP3W3057 34.550 22.033 7.799 0.00 0.00 WT3 +ATOM 29999 OH2 TIP3W3058 61.113 31.008 65.153 0.00 0.00 WT3 +ATOM 30000 H1 TIP3W3058 60.815 30.358 64.516 0.00 0.00 WT3 +ATOM 30001 H2 TIP3W3058 60.438 31.007 65.831 0.00 0.00 WT3 +ATOM 30002 OH2 TIP3W3066 18.888 19.530 11.603 0.00 0.00 WT3 +ATOM 30003 H1 TIP3W3066 18.617 20.382 11.945 0.00 0.00 WT3 +ATOM 30004 H2 TIP3W3066 18.632 18.907 12.283 0.00 0.00 WT3 +ATOM 30005 OH2 TIP3W3072 60.039 61.760 14.436 0.00 0.00 WT3 +ATOM 30006 H1 TIP3W3072 60.861 61.346 14.173 0.00 0.00 WT3 +ATOM 30007 H2 TIP3W3072 59.833 62.361 13.719 0.00 0.00 WT3 +ATOM 30008 OH2 TIP3W3073 10.645 28.176 70.073 0.00 0.00 WT3 +ATOM 30009 H1 TIP3W3073 10.004 28.839 69.817 0.00 0.00 WT3 +ATOM 30010 H2 TIP3W3073 10.119 27.453 70.413 0.00 0.00 WT3 +ATOM 30011 OH2 TIP3W3075 69.325 9.802 61.089 0.00 0.00 WT3 +ATOM 30012 H1 TIP3W3075 69.357 8.869 61.297 0.00 0.00 WT3 +ATOM 30013 H2 TIP3W3075 69.490 9.844 60.147 0.00 0.00 WT3 +ATOM 30014 OH2 TIP3W3084 11.683 51.101 41.472 0.00 0.00 WT3 +ATOM 30015 H1 TIP3W3084 11.033 50.911 40.795 0.00 0.00 WT3 +ATOM 30016 H2 TIP3W3084 12.496 51.252 40.989 0.00 0.00 WT3 +ATOM 30017 OH2 TIP3W3085 44.157 7.180 14.691 0.00 0.00 WT3 +ATOM 30018 H1 TIP3W3085 43.494 7.389 14.034 0.00 0.00 WT3 +ATOM 30019 H2 TIP3W3085 44.269 6.231 14.624 0.00 0.00 WT3 +ATOM 30020 OH2 TIP3W3086 56.241 55.885 48.147 0.00 0.00 WT3 +ATOM 30021 H1 TIP3W3086 56.693 55.082 47.887 0.00 0.00 WT3 +ATOM 30022 H2 TIP3W3086 56.788 56.254 48.841 0.00 0.00 WT3 +ATOM 30023 OH2 TIP3W3090 59.277 47.486 39.213 0.00 0.00 WT3 +ATOM 30024 H1 TIP3W3090 59.983 47.596 38.576 0.00 0.00 WT3 +ATOM 30025 H2 TIP3W3090 58.754 46.762 38.870 0.00 0.00 WT3 +ATOM 30026 OH2 TIP3W3096 33.847 32.727 61.284 0.00 0.00 WT3 +ATOM 30027 H1 TIP3W3096 33.598 33.536 60.838 0.00 0.00 WT3 +ATOM 30028 H2 TIP3W3096 34.803 32.712 61.239 0.00 0.00 WT3 +ATOM 30029 OH2 TIP3W3097 7.116 64.089 22.031 0.00 0.00 WT3 +ATOM 30030 H1 TIP3W3097 6.175 64.045 21.861 0.00 0.00 WT3 +ATOM 30031 H2 TIP3W3097 7.222 63.693 22.896 0.00 0.00 WT3 +ATOM 30032 OH2 TIP3W3099 63.832 63.638 8.700 0.00 0.00 WT3 +ATOM 30033 H1 TIP3W3099 63.610 63.533 7.775 0.00 0.00 WT3 +ATOM 30034 H2 TIP3W3099 63.043 64.009 9.095 0.00 0.00 WT3 +ATOM 30035 OH2 TIP3W3101 65.624 13.992 12.197 0.00 0.00 WT3 +ATOM 30036 H1 TIP3W3101 66.130 13.289 11.791 0.00 0.00 WT3 +ATOM 30037 H2 TIP3W3101 66.283 14.588 12.554 0.00 0.00 WT3 +ATOM 30038 OH2 TIP3W3103 8.230 39.555 32.100 0.00 0.00 WT3 +ATOM 30039 H1 TIP3W3103 7.882 40.440 32.211 0.00 0.00 WT3 +ATOM 30040 H2 TIP3W3103 7.716 39.183 31.383 0.00 0.00 WT3 +ATOM 30041 OH2 TIP3W3106 7.110 29.962 11.793 0.00 0.00 WT3 +ATOM 30042 H1 TIP3W3106 7.476 30.473 11.071 0.00 0.00 WT3 +ATOM 30043 H2 TIP3W3106 6.735 30.616 12.384 0.00 0.00 WT3 +ATOM 30044 OH2 TIP3W3108 70.667 15.698 15.551 0.00 0.00 WT3 +ATOM 30045 H1 TIP3W3108 70.345 16.599 15.580 0.00 0.00 WT3 +ATOM 30046 H2 TIP3W3108 70.187 15.249 16.247 0.00 0.00 WT3 +ATOM 30047 OH2 TIP3W3117 17.971 18.869 65.562 0.00 0.00 WT3 +ATOM 30048 H1 TIP3W3117 17.648 18.688 66.444 0.00 0.00 WT3 +ATOM 30049 H2 TIP3W3117 18.458 18.082 65.318 0.00 0.00 WT3 +ATOM 30050 OH2 TIP3W3119 28.264 49.581 26.221 0.00 0.00 WT3 +ATOM 30051 H1 TIP3W3119 28.411 49.904 27.110 0.00 0.00 WT3 +ATOM 30052 H2 TIP3W3119 28.323 50.361 25.669 0.00 0.00 WT3 +ATOM 30053 OH2 TIP3W3121 40.167 17.786 17.299 0.00 0.00 WT3 +ATOM 30054 H1 TIP3W3121 40.042 16.837 17.281 0.00 0.00 WT3 +ATOM 30055 H2 TIP3W3121 41.094 17.902 17.506 0.00 0.00 WT3 +ATOM 30056 OH2 TIP3W3124 4.855 33.720 41.336 0.00 0.00 WT3 +ATOM 30057 H1 TIP3W3124 3.977 33.420 41.571 0.00 0.00 WT3 +ATOM 30058 H2 TIP3W3124 4.874 34.639 41.601 0.00 0.00 WT3 +ATOM 30059 OH2 TIP3W3125 3.140 44.442 42.851 0.00 0.00 WT3 +ATOM 30060 H1 TIP3W3125 3.394 43.534 42.689 0.00 0.00 WT3 +ATOM 30061 H2 TIP3W3125 2.348 44.378 43.385 0.00 0.00 WT3 +ATOM 30062 OH2 TIP3W3133 31.965 63.857 28.199 0.00 0.00 WT3 +ATOM 30063 H1 TIP3W3133 31.641 64.059 27.322 0.00 0.00 WT3 +ATOM 30064 H2 TIP3W3133 31.230 63.423 28.633 0.00 0.00 WT3 +ATOM 30065 OH2 TIP3W3136 17.045 63.029 12.184 0.00 0.00 WT3 +ATOM 30066 H1 TIP3W3136 16.427 63.628 11.765 0.00 0.00 WT3 +ATOM 30067 H2 TIP3W3136 17.056 63.299 13.102 0.00 0.00 WT3 +ATOM 30068 OH2 TIP3W3139 11.392 47.674 48.663 0.00 0.00 WT3 +ATOM 30069 H1 TIP3W3139 11.313 48.395 49.289 0.00 0.00 WT3 +ATOM 30070 H2 TIP3W3139 11.514 46.896 49.208 0.00 0.00 WT3 +ATOM 30071 OH2 TIP3W3140 7.751 45.760 3.214 0.00 0.00 WT3 +ATOM 30072 H1 TIP3W3140 7.474 45.054 2.629 0.00 0.00 WT3 +ATOM 30073 H2 TIP3W3140 8.034 45.313 4.011 0.00 0.00 WT3 +ATOM 30074 OH2 TIP3W3141 22.580 61.305 1.669 0.00 0.00 WT3 +ATOM 30075 H1 TIP3W3141 21.887 60.852 1.189 0.00 0.00 WT3 +ATOM 30076 H2 TIP3W3141 23.103 60.603 2.057 0.00 0.00 WT3 +ATOM 30077 OH2 TIP3W3142 38.414 68.478 9.281 0.00 0.00 WT3 +ATOM 30078 H1 TIP3W3142 38.757 69.290 8.908 0.00 0.00 WT3 +ATOM 30079 H2 TIP3W3142 38.179 67.945 8.521 0.00 0.00 WT3 +ATOM 30080 OH2 TIP3W3143 44.426 45.190 16.770 0.00 0.00 WT3 +ATOM 30081 H1 TIP3W3143 44.957 44.592 17.295 0.00 0.00 WT3 +ATOM 30082 H2 TIP3W3143 44.452 44.822 15.886 0.00 0.00 WT3 +ATOM 30083 OH2 TIP3W3145 62.922 63.433 14.709 0.00 0.00 WT3 +ATOM 30084 H1 TIP3W3145 62.786 64.240 15.205 0.00 0.00 WT3 +ATOM 30085 H2 TIP3W3145 63.857 63.250 14.800 0.00 0.00 WT3 +ATOM 30086 OH2 TIP3W3147 2.600 16.519 12.766 0.00 0.00 WT3 +ATOM 30087 H1 TIP3W3147 3.219 17.249 12.769 0.00 0.00 WT3 +ATOM 30088 H2 TIP3W3147 2.905 15.943 13.467 0.00 0.00 WT3 +ATOM 30089 OH2 TIP3W3148 12.208 15.762 53.406 0.00 0.00 WT3 +ATOM 30090 H1 TIP3W3148 12.409 16.392 52.714 0.00 0.00 WT3 +ATOM 30091 H2 TIP3W3148 11.697 15.080 52.968 0.00 0.00 WT3 +ATOM 30092 OH2 TIP3W3149 53.132 13.109 56.520 0.00 0.00 WT3 +ATOM 30093 H1 TIP3W3149 52.246 13.336 56.236 0.00 0.00 WT3 +ATOM 30094 H2 TIP3W3149 53.273 12.226 56.179 0.00 0.00 WT3 +ATOM 30095 OH2 TIP3W3152 29.071 23.281 16.176 0.00 0.00 WT3 +ATOM 30096 H1 TIP3W3152 28.515 22.585 15.825 0.00 0.00 WT3 +ATOM 30097 H2 TIP3W3152 29.898 22.846 16.384 0.00 0.00 WT3 +ATOM 30098 OH2 TIP3W3162 40.708 17.079 3.466 0.00 0.00 WT3 +ATOM 30099 H1 TIP3W3162 40.112 16.349 3.632 0.00 0.00 WT3 +ATOM 30100 H2 TIP3W3162 41.515 16.666 3.158 0.00 0.00 WT3 +ATOM 30101 OH2 TIP3W3163 31.173 49.852 30.178 0.00 0.00 WT3 +ATOM 30102 H1 TIP3W3163 30.503 50.513 30.355 0.00 0.00 WT3 +ATOM 30103 H2 TIP3W3163 31.977 50.223 30.540 0.00 0.00 WT3 +ATOM 30104 OH2 TIP3W3171 3.761 58.723 42.118 0.00 0.00 WT3 +ATOM 30105 H1 TIP3W3171 3.999 59.028 41.243 0.00 0.00 WT3 +ATOM 30106 H2 TIP3W3171 4.565 58.815 42.631 0.00 0.00 WT3 +ATOM 30107 OH2 TIP3W3173 65.211 43.024 16.368 0.00 0.00 WT3 +ATOM 30108 H1 TIP3W3173 65.662 43.095 17.209 0.00 0.00 WT3 +ATOM 30109 H2 TIP3W3173 64.473 42.439 16.540 0.00 0.00 WT3 +ATOM 30110 OH2 TIP3W3177 5.754 0.931 27.474 0.00 0.00 WT3 +ATOM 30111 H1 TIP3W3177 5.419 0.038 27.556 0.00 0.00 WT3 +ATOM 30112 H2 TIP3W3177 6.239 0.931 26.649 0.00 0.00 WT3 +ATOM 30113 OH2 TIP3W3186 35.108 23.319 18.732 0.00 0.00 WT3 +ATOM 30114 H1 TIP3W3186 35.740 22.811 18.224 0.00 0.00 WT3 +ATOM 30115 H2 TIP3W3186 34.272 22.875 18.586 0.00 0.00 WT3 +ATOM 30116 OH2 TIP3W3209 17.708 65.284 26.596 0.00 0.00 WT3 +ATOM 30117 H1 TIP3W3209 16.805 65.436 26.875 0.00 0.00 WT3 +ATOM 30118 H2 TIP3W3209 18.168 65.036 27.398 0.00 0.00 WT3 +ATOM 30119 OH2 TIP3W3426 30.666 67.884 64.800 0.00 0.00 WT3 +ATOM 30120 H1 TIP3W3426 31.373 68.220 65.350 0.00 0.00 WT3 +ATOM 30121 H2 TIP3W3426 30.013 68.584 64.794 0.00 0.00 WT3 +ATOM 30122 OH2 TIP3W3434 47.856 57.584 37.841 0.00 0.00 WT3 +ATOM 30123 H1 TIP3W3434 47.756 58.171 38.591 0.00 0.00 WT3 +ATOM 30124 H2 TIP3W3434 47.021 57.119 37.787 0.00 0.00 WT3 +ATOM 30125 OH2 TIP3W3440 23.319 16.448 46.842 0.00 0.00 WT3 +ATOM 30126 H1 TIP3W3440 22.671 17.050 47.208 0.00 0.00 WT3 +ATOM 30127 H2 TIP3W3440 23.358 15.727 47.470 0.00 0.00 WT3 +ATOM 30128 OH2 TIP3W3447 2.138 53.790 26.015 0.00 0.00 WT3 +ATOM 30129 H1 TIP3W3447 1.182 53.759 25.985 0.00 0.00 WT3 +ATOM 30130 H2 TIP3W3447 2.340 54.095 26.900 0.00 0.00 WT3 +ATOM 30131 OH2 TIP3W3474 32.918 0.339 57.343 0.00 0.00 WT3 +ATOM 30132 H1 TIP3W3474 31.979 0.257 57.173 0.00 0.00 WT3 +ATOM 30133 H2 TIP3W3474 32.978 0.494 58.285 0.00 0.00 WT3 +ATOM 30134 OH2 TIP3W3476 40.789 20.273 20.061 0.00 0.00 WT3 +ATOM 30135 H1 TIP3W3476 40.705 20.328 21.013 0.00 0.00 WT3 +ATOM 30136 H2 TIP3W3476 40.017 20.729 19.725 0.00 0.00 WT3 +ATOM 30137 OH2 TIP3W3480 31.383 41.667 48.787 0.00 0.00 WT3 +ATOM 30138 H1 TIP3W3480 31.486 40.719 48.705 0.00 0.00 WT3 +ATOM 30139 H2 TIP3W3480 32.170 41.955 49.250 0.00 0.00 WT3 +ATOM 30140 OH2 TIP3W3484 41.890 61.014 37.055 0.00 0.00 WT3 +ATOM 30141 H1 TIP3W3484 41.446 60.174 36.940 0.00 0.00 WT3 +ATOM 30142 H2 TIP3W3484 42.062 61.318 36.164 0.00 0.00 WT3 +ATOM 30143 OH2 TIP3W3496 44.573 51.614 33.793 0.00 0.00 WT3 +ATOM 30144 H1 TIP3W3496 44.067 51.615 32.981 0.00 0.00 WT3 +ATOM 30145 H2 TIP3W3496 43.915 51.687 34.485 0.00 0.00 WT3 +ATOM 30146 OH2 TIP3W3497 29.998 8.205 63.410 0.00 0.00 WT3 +ATOM 30147 H1 TIP3W3497 29.106 8.227 63.063 0.00 0.00 WT3 +ATOM 30148 H2 TIP3W3497 29.889 8.285 64.358 0.00 0.00 WT3 +ATOM 30149 OH2 TIP3W3504 34.680 67.180 27.108 0.00 0.00 WT3 +ATOM 30150 H1 TIP3W3504 34.590 68.090 26.825 0.00 0.00 WT3 +ATOM 30151 H2 TIP3W3504 34.143 66.682 26.492 0.00 0.00 WT3 +ATOM 30152 OH2 TIP3W3507 45.726 25.334 69.421 0.00 0.00 WT3 +ATOM 30153 H1 TIP3W3507 45.048 25.385 68.747 0.00 0.00 WT3 +ATOM 30154 H2 TIP3W3507 45.265 25.029 70.203 0.00 0.00 WT3 +ATOM 30155 OH2 TIP3W3514 14.704 59.443 61.154 0.00 0.00 WT3 +ATOM 30156 H1 TIP3W3514 14.156 59.806 60.459 0.00 0.00 WT3 +ATOM 30157 H2 TIP3W3514 15.513 59.954 61.114 0.00 0.00 WT3 +ATOM 30158 OH2 TIP3W3517 41.645 57.016 27.141 0.00 0.00 WT3 +ATOM 30159 H1 TIP3W3517 42.079 56.163 27.158 0.00 0.00 WT3 +ATOM 30160 H2 TIP3W3517 42.262 57.591 26.691 0.00 0.00 WT3 +ATOM 30161 OH2 TIP3W3521 53.737 23.614 39.180 0.00 0.00 WT3 +ATOM 30162 H1 TIP3W3521 54.216 23.643 38.352 0.00 0.00 WT3 +ATOM 30163 H2 TIP3W3521 52.889 23.231 38.954 0.00 0.00 WT3 +ATOM 30164 OH2 TIP3W3529 36.535 17.489 58.755 0.00 0.00 WT3 +ATOM 30165 H1 TIP3W3529 36.594 18.096 59.493 0.00 0.00 WT3 +ATOM 30166 H2 TIP3W3529 36.478 18.054 57.984 0.00 0.00 WT3 +ATOM 30167 OH2 TIP3W3533 26.146 67.984 5.100 0.00 0.00 WT3 +ATOM 30168 H1 TIP3W3533 26.852 68.622 5.202 0.00 0.00 WT3 +ATOM 30169 H2 TIP3W3533 26.028 67.906 4.153 0.00 0.00 WT3 +ATOM 30170 OH2 TIP3W3543 19.815 50.925 52.769 0.00 0.00 WT3 +ATOM 30171 H1 TIP3W3543 20.670 50.510 52.887 0.00 0.00 WT3 +ATOM 30172 H2 TIP3W3543 19.973 51.623 52.133 0.00 0.00 WT3 +ATOM 30173 OH2 TIP3W3544 63.793 8.581 9.449 0.00 0.00 WT3 +ATOM 30174 H1 TIP3W3544 64.576 8.869 9.919 0.00 0.00 WT3 +ATOM 30175 H2 TIP3W3544 63.099 8.593 10.108 0.00 0.00 WT3 +ATOM 30176 OH2 TIP3W3546 53.503 61.692 70.240 0.00 0.00 WT3 +ATOM 30177 H1 TIP3W3546 53.084 61.221 70.960 0.00 0.00 WT3 +ATOM 30178 H2 TIP3W3546 53.497 61.070 69.512 0.00 0.00 WT3 +ATOM 30179 OH2 TIP3W3555 68.540 66.486 31.301 0.00 0.00 WT3 +ATOM 30180 H1 TIP3W3555 68.473 65.557 31.082 0.00 0.00 WT3 +ATOM 30181 H2 TIP3W3555 69.208 66.825 30.706 0.00 0.00 WT3 +ATOM 30182 OH2 TIP3W3561 6.527 52.500 1.135 0.00 0.00 WT3 +ATOM 30183 H1 TIP3W3561 6.392 53.115 1.855 0.00 0.00 WT3 +ATOM 30184 H2 TIP3W3561 7.323 52.809 0.702 0.00 0.00 WT3 +ATOM 30185 OH2 TIP3W3562 46.298 40.581 19.141 0.00 0.00 WT3 +ATOM 30186 H1 TIP3W3562 45.531 40.322 19.651 0.00 0.00 WT3 +ATOM 30187 H2 TIP3W3562 47.039 40.193 19.606 0.00 0.00 WT3 +ATOM 30188 OH2 TIP3W3564 47.062 14.213 55.942 0.00 0.00 WT3 +ATOM 30189 H1 TIP3W3564 47.254 14.451 55.035 0.00 0.00 WT3 +ATOM 30190 H2 TIP3W3564 46.979 13.260 55.928 0.00 0.00 WT3 +ATOM 30191 OH2 TIP3W3569 69.550 56.095 32.789 0.00 0.00 WT3 +ATOM 30192 H1 TIP3W3569 68.935 55.365 32.719 0.00 0.00 WT3 +ATOM 30193 H2 TIP3W3569 70.287 55.842 32.232 0.00 0.00 WT3 +ATOM 30194 OH2 TIP3W3579 36.454 44.530 53.027 0.00 0.00 WT3 +ATOM 30195 H1 TIP3W3579 35.580 44.792 53.315 0.00 0.00 WT3 +ATOM 30196 H2 TIP3W3579 37.049 45.093 53.524 0.00 0.00 WT3 +ATOM 30197 OH2 TIP3W3587 58.087 1.309 48.092 0.00 0.00 WT3 +ATOM 30198 H1 TIP3W3587 58.580 2.116 47.950 0.00 0.00 WT3 +ATOM 30199 H2 TIP3W3587 57.169 1.575 48.036 0.00 0.00 WT3 +ATOM 30200 OH2 TIP3W3611 42.362 70.167 43.527 0.00 0.00 WT3 +ATOM 30201 H1 TIP3W3611 41.439 70.057 43.300 0.00 0.00 WT3 +ATOM 30202 H2 TIP3W3611 42.377 70.928 44.108 0.00 0.00 WT3 +ATOM 30203 OH2 TIP3W3612 15.532 0.791 30.960 0.00 0.00 WT3 +ATOM 30204 H1 TIP3W3612 15.183 1.343 30.260 0.00 0.00 WT3 +ATOM 30205 H2 TIP3W3612 14.827 0.748 31.606 0.00 0.00 WT3 +ATOM 30206 OH2 TIP3W3619 65.395 33.385 67.991 0.00 0.00 WT3 +ATOM 30207 H1 TIP3W3619 65.917 32.582 67.974 0.00 0.00 WT3 +ATOM 30208 H2 TIP3W3619 65.837 33.971 67.377 0.00 0.00 WT3 +ATOM 30209 OH2 TIP3W3622 16.389 50.891 51.860 0.00 0.00 WT3 +ATOM 30210 H1 TIP3W3622 16.643 49.974 51.755 0.00 0.00 WT3 +ATOM 30211 H2 TIP3W3622 17.190 51.331 52.143 0.00 0.00 WT3 +ATOM 30212 OH2 TIP3W3623 13.437 26.768 19.094 0.00 0.00 WT3 +ATOM 30213 H1 TIP3W3623 12.587 26.409 19.348 0.00 0.00 WT3 +ATOM 30214 H2 TIP3W3623 13.249 27.671 18.837 0.00 0.00 WT3 +ATOM 30215 OH2 TIP3W3696 22.521 10.422 5.151 0.00 0.00 WT3 +ATOM 30216 H1 TIP3W3696 22.302 10.107 6.027 0.00 0.00 WT3 +ATOM 30217 H2 TIP3W3696 21.852 11.079 4.958 0.00 0.00 WT3 +ATOM 30218 OH2 TIP3W3906 1.992 69.660 45.498 0.00 0.00 WT3 +ATOM 30219 H1 TIP3W3906 1.983 69.310 46.388 0.00 0.00 WT3 +ATOM 30220 H2 TIP3W3906 2.134 70.600 45.611 0.00 0.00 WT3 +ATOM 30221 OH2 TIP3W3919 22.825 15.789 28.274 0.00 0.00 WT3 +ATOM 30222 H1 TIP3W3919 22.653 15.053 28.861 0.00 0.00 WT3 +ATOM 30223 H2 TIP3W3919 22.117 15.753 27.630 0.00 0.00 WT3 +ATOM 30224 OH2 TIP3W3925 25.231 26.630 44.838 0.00 0.00 WT3 +ATOM 30225 H1 TIP3W3925 25.155 26.527 43.890 0.00 0.00 WT3 +ATOM 30226 H2 TIP3W3925 25.841 27.358 44.953 0.00 0.00 WT3 +ATOM 30227 OH2 TIP3W3933 58.139 27.409 13.382 0.00 0.00 WT3 +ATOM 30228 H1 TIP3W3933 57.847 26.925 14.154 0.00 0.00 WT3 +ATOM 30229 H2 TIP3W3933 58.238 26.741 12.703 0.00 0.00 WT3 +ATOM 30230 OH2 TIP3W3943 48.269 25.213 29.296 0.00 0.00 WT3 +ATOM 30231 H1 TIP3W3943 48.456 26.070 29.678 0.00 0.00 WT3 +ATOM 30232 H2 TIP3W3943 47.811 25.409 28.478 0.00 0.00 WT3 +ATOM 30233 OH2 TIP3W3950 59.791 28.521 67.983 0.00 0.00 WT3 +ATOM 30234 H1 TIP3W3950 59.314 29.331 67.806 0.00 0.00 WT3 +ATOM 30235 H2 TIP3W3950 59.109 27.853 68.059 0.00 0.00 WT3 +ATOM 30236 OH2 TIP3W3951 69.908 50.219 20.530 0.00 0.00 WT3 +ATOM 30237 H1 TIP3W3951 68.955 50.159 20.604 0.00 0.00 WT3 +ATOM 30238 H2 TIP3W3951 70.098 51.151 20.630 0.00 0.00 WT3 +ATOM 30239 OH2 TIP3W3953 70.540 48.970 38.237 0.00 0.00 WT3 +ATOM 30240 H1 TIP3W3953 69.770 48.548 37.857 0.00 0.00 WT3 +ATOM 30241 H2 TIP3W3953 71.032 48.255 38.641 0.00 0.00 WT3 +ATOM 30242 OH2 TIP3W3964 9.479 38.808 19.180 0.00 0.00 WT3 +ATOM 30243 H1 TIP3W3964 10.093 39.195 19.805 0.00 0.00 WT3 +ATOM 30244 H2 TIP3W3964 9.227 37.974 19.577 0.00 0.00 WT3 +ATOM 30245 OH2 TIP3W3967 68.138 53.850 63.137 0.00 0.00 WT3 +ATOM 30246 H1 TIP3W3967 67.891 54.019 62.228 0.00 0.00 WT3 +ATOM 30247 H2 TIP3W3967 68.094 52.898 63.224 0.00 0.00 WT3 +ATOM 30248 OH2 TIP3W3968 11.603 9.109 65.244 0.00 0.00 WT3 +ATOM 30249 H1 TIP3W3968 11.600 8.458 64.542 0.00 0.00 WT3 +ATOM 30250 H2 TIP3W3968 10.724 9.485 65.226 0.00 0.00 WT3 +ATOM 30251 OH2 TIP3W3974 15.575 5.672 9.435 0.00 0.00 WT3 +ATOM 30252 H1 TIP3W3974 16.249 5.292 9.998 0.00 0.00 WT3 +ATOM 30253 H2 TIP3W3974 15.402 4.997 8.779 0.00 0.00 WT3 +ATOM 30254 OH2 TIP3W3982 27.978 6.812 15.217 0.00 0.00 WT3 +ATOM 30255 H1 TIP3W3982 27.218 6.402 14.803 0.00 0.00 WT3 +ATOM 30256 H2 TIP3W3982 27.607 7.355 15.913 0.00 0.00 WT3 +ATOM 30257 OH2 TIP3W3983 35.290 56.412 8.125 0.00 0.00 WT3 +ATOM 30258 H1 TIP3W3983 34.606 56.925 7.694 0.00 0.00 WT3 +ATOM 30259 H2 TIP3W3983 36.029 57.015 8.204 0.00 0.00 WT3 +ATOM 30260 OH2 TIP3W3985 8.210 4.332 52.203 0.00 0.00 WT3 +ATOM 30261 H1 TIP3W3985 7.600 4.344 51.465 0.00 0.00 WT3 +ATOM 30262 H2 TIP3W3985 7.651 4.393 52.977 0.00 0.00 WT3 +ATOM 30263 OH2 TIP3W3986 34.564 17.915 3.773 0.00 0.00 WT3 +ATOM 30264 H1 TIP3W3986 35.480 17.811 4.030 0.00 0.00 WT3 +ATOM 30265 H2 TIP3W3986 34.197 17.032 3.828 0.00 0.00 WT3 +ATOM 30266 OH2 TIP3W3989 32.205 25.431 8.006 0.00 0.00 WT3 +ATOM 30267 H1 TIP3W3989 31.833 25.673 8.854 0.00 0.00 WT3 +ATOM 30268 H2 TIP3W3989 31.969 24.510 7.894 0.00 0.00 WT3 +ATOM 30269 OH2 TIP3W3990 70.057 55.656 5.493 0.00 0.00 WT3 +ATOM 30270 H1 TIP3W3990 70.674 56.060 6.103 0.00 0.00 WT3 +ATOM 30271 H2 TIP3W3990 70.032 54.735 5.752 0.00 0.00 WT3 +ATOM 30272 OH2 TIP3W3991 14.665 66.149 54.966 0.00 0.00 WT3 +ATOM 30273 H1 TIP3W3991 14.308 65.807 55.786 0.00 0.00 WT3 +ATOM 30274 H2 TIP3W3991 15.334 66.777 55.240 0.00 0.00 WT3 +ATOM 30275 OH2 TIP3W3997 30.733 60.361 12.940 0.00 0.00 WT3 +ATOM 30276 H1 TIP3W3997 29.958 60.579 13.458 0.00 0.00 WT3 +ATOM 30277 H2 TIP3W3997 30.524 60.664 12.056 0.00 0.00 WT3 +ATOM 30278 OH2 TIP3W3999 6.988 2.127 48.471 0.00 0.00 WT3 +ATOM 30279 H1 TIP3W3999 6.818 2.927 47.973 0.00 0.00 WT3 +ATOM 30280 H2 TIP3W3999 7.100 1.449 47.804 0.00 0.00 WT3 +ATOM 30281 OH2 TIP3W4001 30.235 65.925 45.734 0.00 0.00 WT3 +ATOM 30282 H1 TIP3W4001 31.087 65.745 46.131 0.00 0.00 WT3 +ATOM 30283 H2 TIP3W4001 29.599 65.649 46.394 0.00 0.00 WT3 +ATOM 30284 OH2 TIP3W4003 1.718 3.181 13.199 0.00 0.00 WT3 +ATOM 30285 H1 TIP3W4003 1.064 3.409 12.539 0.00 0.00 WT3 +ATOM 30286 H2 TIP3W4003 1.707 3.917 13.811 0.00 0.00 WT3 +ATOM 30287 OH2 TIP3W4004 47.708 23.554 24.322 0.00 0.00 WT3 +ATOM 30288 H1 TIP3W4004 47.806 24.501 24.417 0.00 0.00 WT3 +ATOM 30289 H2 TIP3W4004 48.131 23.351 23.488 0.00 0.00 WT3 +ATOM 30290 OH2 TIP3W4005 24.541 26.709 17.463 0.00 0.00 WT3 +ATOM 30291 H1 TIP3W4005 25.323 27.079 17.053 0.00 0.00 WT3 +ATOM 30292 H2 TIP3W4005 23.861 26.782 16.793 0.00 0.00 WT3 +ATOM 30293 OH2 TIP3W4006 8.673 68.817 69.464 0.00 0.00 WT3 +ATOM 30294 H1 TIP3W4006 8.863 68.399 68.624 0.00 0.00 WT3 +ATOM 30295 H2 TIP3W4006 9.495 69.240 69.713 0.00 0.00 WT3 +ATOM 30296 OH2 TIP3W4013 64.684 8.564 58.163 0.00 0.00 WT3 +ATOM 30297 H1 TIP3W4013 64.066 9.290 58.251 0.00 0.00 WT3 +ATOM 30298 H2 TIP3W4013 64.573 8.262 57.261 0.00 0.00 WT3 +ATOM 30299 OH2 TIP3W4014 30.695 28.666 42.916 0.00 0.00 WT3 +ATOM 30300 H1 TIP3W4014 29.777 28.406 42.992 0.00 0.00 WT3 +ATOM 30301 H2 TIP3W4014 30.711 29.578 43.207 0.00 0.00 WT3 +ATOM 30302 OH2 TIP3W4015 17.828 29.380 27.505 0.00 0.00 WT3 +ATOM 30303 H1 TIP3W4015 16.942 29.198 27.817 0.00 0.00 WT3 +ATOM 30304 H2 TIP3W4015 18.399 29.055 28.201 0.00 0.00 WT3 +ATOM 30305 OH2 TIP3W4017 44.849 57.961 62.723 0.00 0.00 WT3 +ATOM 30306 H1 TIP3W4017 45.759 57.932 62.427 0.00 0.00 WT3 +ATOM 30307 H2 TIP3W4017 44.706 57.113 63.143 0.00 0.00 WT3 +ATOM 30308 OH2 TIP3W4021 51.048 34.184 69.680 0.00 0.00 WT3 +ATOM 30309 H1 TIP3W4021 51.219 33.529 70.356 0.00 0.00 WT3 +ATOM 30310 H2 TIP3W4021 51.376 35.003 70.051 0.00 0.00 WT3 +ATOM 30311 OH2 TIP3W4023 46.190 17.228 66.958 0.00 0.00 WT3 +ATOM 30312 H1 TIP3W4023 45.428 17.733 66.676 0.00 0.00 WT3 +ATOM 30313 H2 TIP3W4023 45.824 16.413 67.303 0.00 0.00 WT3 +ATOM 30314 OH2 TIP3W4031 3.091 5.116 23.702 0.00 0.00 WT3 +ATOM 30315 H1 TIP3W4031 2.222 4.715 23.658 0.00 0.00 WT3 +ATOM 30316 H2 TIP3W4031 2.921 6.058 23.694 0.00 0.00 WT3 +ATOM 30317 OH2 TIP3W4035 55.562 69.334 43.115 0.00 0.00 WT3 +ATOM 30318 H1 TIP3W4035 55.634 68.404 43.333 0.00 0.00 WT3 +ATOM 30319 H2 TIP3W4035 54.623 69.514 43.138 0.00 0.00 WT3 +ATOM 30320 OH2 TIP3W4036 40.819 56.947 63.488 0.00 0.00 WT3 +ATOM 30321 H1 TIP3W4036 41.467 56.424 63.959 0.00 0.00 WT3 +ATOM 30322 H2 TIP3W4036 40.628 57.678 64.075 0.00 0.00 WT3 +ATOM 30323 OH2 TIP3W4040 25.743 32.507 33.232 0.00 0.00 WT3 +ATOM 30324 H1 TIP3W4040 25.782 32.471 32.277 0.00 0.00 WT3 +ATOM 30325 H2 TIP3W4040 25.643 31.594 33.503 0.00 0.00 WT3 +ATOM 30326 OH2 TIP3W4041 67.677 48.954 23.325 0.00 0.00 WT3 +ATOM 30327 H1 TIP3W4041 67.280 49.424 24.058 0.00 0.00 WT3 +ATOM 30328 H2 TIP3W4041 67.521 49.517 22.566 0.00 0.00 WT3 +ATOM 30329 OH2 TIP3W4042 2.363 48.655 22.255 0.00 0.00 WT3 +ATOM 30330 H1 TIP3W4042 1.816 49.348 22.625 0.00 0.00 WT3 +ATOM 30331 H2 TIP3W4042 2.125 48.631 21.328 0.00 0.00 WT3 +ATOM 30332 OH2 TIP3W4052 11.752 5.268 45.781 0.00 0.00 WT3 +ATOM 30333 H1 TIP3W4052 12.608 5.485 45.413 0.00 0.00 WT3 +ATOM 30334 H2 TIP3W4052 11.835 5.466 46.714 0.00 0.00 WT3 +ATOM 30335 OH2 TIP3W4062 6.910 66.754 30.492 0.00 0.00 WT3 +ATOM 30336 H1 TIP3W4062 7.378 67.113 31.246 0.00 0.00 WT3 +ATOM 30337 H2 TIP3W4062 6.723 65.847 30.736 0.00 0.00 WT3 +ATOM 30338 OH2 TIP3W4090 16.816 5.941 66.958 0.00 0.00 WT3 +ATOM 30339 H1 TIP3W4090 16.061 5.354 66.906 0.00 0.00 WT3 +ATOM 30340 H2 TIP3W4090 17.575 5.362 66.888 0.00 0.00 WT3 +ATOM 30341 OH2 TIP3W4286 21.838 19.850 64.048 0.00 0.00 WT3 +ATOM 30342 H1 TIP3W4286 21.574 20.747 63.846 0.00 0.00 WT3 +ATOM 30343 H2 TIP3W4286 21.037 19.335 63.946 0.00 0.00 WT3 +ATOM 30344 OH2 TIP3W4319 48.635 15.369 1.713 0.00 0.00 WT3 +ATOM 30345 H1 TIP3W4319 49.037 15.752 0.933 0.00 0.00 WT3 +ATOM 30346 H2 TIP3W4319 47.963 14.779 1.372 0.00 0.00 WT3 +ATOM 30347 OH2 TIP3W4323 58.920 6.287 16.720 0.00 0.00 WT3 +ATOM 30348 H1 TIP3W4323 58.643 6.945 16.083 0.00 0.00 WT3 +ATOM 30349 H2 TIP3W4323 58.304 5.564 16.601 0.00 0.00 WT3 +ATOM 30350 OH2 TIP3W4356 29.310 66.950 55.745 0.00 0.00 WT3 +ATOM 30351 H1 TIP3W4356 29.350 66.000 55.861 0.00 0.00 WT3 +ATOM 30352 H2 TIP3W4356 30.201 67.198 55.499 0.00 0.00 WT3 +ATOM 30353 OH2 TIP3W4365 1.563 47.058 27.729 0.00 0.00 WT3 +ATOM 30354 H1 TIP3W4365 1.825 46.631 26.913 0.00 0.00 WT3 +ATOM 30355 H2 TIP3W4365 1.324 47.947 27.468 0.00 0.00 WT3 +ATOM 30356 OH2 TIP3W4374 11.581 9.525 53.538 0.00 0.00 WT3 +ATOM 30357 H1 TIP3W4374 11.410 9.261 52.634 0.00 0.00 WT3 +ATOM 30358 H2 TIP3W4374 11.978 10.393 53.463 0.00 0.00 WT3 +ATOM 30359 OH2 TIP3W4380 19.665 4.295 18.746 0.00 0.00 WT3 +ATOM 30360 H1 TIP3W4380 19.206 3.798 18.068 0.00 0.00 WT3 +ATOM 30361 H2 TIP3W4380 20.384 3.724 19.016 0.00 0.00 WT3 +ATOM 30362 OH2 TIP3W4382 59.745 20.886 41.057 0.00 0.00 WT3 +ATOM 30363 H1 TIP3W4382 58.805 20.707 41.034 0.00 0.00 WT3 +ATOM 30364 H2 TIP3W4382 59.987 20.781 41.977 0.00 0.00 WT3 +ATOM 30365 OH2 TIP3W4386 13.257 5.155 29.306 0.00 0.00 WT3 +ATOM 30366 H1 TIP3W4386 13.501 5.382 28.409 0.00 0.00 WT3 +ATOM 30367 H2 TIP3W4386 12.333 5.397 29.372 0.00 0.00 WT3 +ATOM 30368 OH2 TIP3W4390 10.143 32.710 57.869 0.00 0.00 WT3 +ATOM 30369 H1 TIP3W4390 10.621 33.223 57.218 0.00 0.00 WT3 +ATOM 30370 H2 TIP3W4390 10.134 33.262 58.651 0.00 0.00 WT3 +ATOM 30371 OH2 TIP3W4404 37.982 20.712 48.986 0.00 0.00 WT3 +ATOM 30372 H1 TIP3W4404 38.024 21.610 49.314 0.00 0.00 WT3 +ATOM 30373 H2 TIP3W4404 38.691 20.656 48.345 0.00 0.00 WT3 +ATOM 30374 OH2 TIP3W4407 63.236 23.679 46.880 0.00 0.00 WT3 +ATOM 30375 H1 TIP3W4407 64.096 23.307 46.682 0.00 0.00 WT3 +ATOM 30376 H2 TIP3W4407 62.674 22.919 47.031 0.00 0.00 WT3 +ATOM 30377 OH2 TIP3W4409 50.441 1.952 26.933 0.00 0.00 WT3 +ATOM 30378 H1 TIP3W4409 49.485 2.002 26.964 0.00 0.00 WT3 +ATOM 30379 H2 TIP3W4409 50.628 1.023 26.796 0.00 0.00 WT3 +ATOM 30380 OH2 TIP3W4412 66.705 28.330 50.705 0.00 0.00 WT3 +ATOM 30381 H1 TIP3W4412 66.671 27.794 51.498 0.00 0.00 WT3 +ATOM 30382 H2 TIP3W4412 65.896 28.841 50.727 0.00 0.00 WT3 +ATOM 30383 OH2 TIP3W4414 43.456 29.941 3.103 0.00 0.00 WT3 +ATOM 30384 H1 TIP3W4414 43.668 29.026 3.289 0.00 0.00 WT3 +ATOM 30385 H2 TIP3W4414 44.301 30.391 3.122 0.00 0.00 WT3 +ATOM 30386 OH2 TIP3W4419 25.271 43.253 12.874 0.00 0.00 WT3 +ATOM 30387 H1 TIP3W4419 25.969 43.673 12.372 0.00 0.00 WT3 +ATOM 30388 H2 TIP3W4419 25.072 42.453 12.387 0.00 0.00 WT3 +ATOM 30389 OH2 TIP3W4420 50.885 4.766 17.086 0.00 0.00 WT3 +ATOM 30390 H1 TIP3W4420 50.356 4.553 16.318 0.00 0.00 WT3 +ATOM 30391 H2 TIP3W4420 51.565 5.352 16.753 0.00 0.00 WT3 +ATOM 30392 OH2 TIP3W4421 68.835 31.656 55.986 0.00 0.00 WT3 +ATOM 30393 H1 TIP3W4421 69.212 32.372 55.475 0.00 0.00 WT3 +ATOM 30394 H2 TIP3W4421 67.906 31.660 55.755 0.00 0.00 WT3 +ATOM 30395 OH2 TIP3W4422 21.845 67.681 55.597 0.00 0.00 WT3 +ATOM 30396 H1 TIP3W4422 21.122 67.480 55.002 0.00 0.00 WT3 +ATOM 30397 H2 TIP3W4422 21.452 68.233 56.273 0.00 0.00 WT3 +ATOM 30398 OH2 TIP3W4433 4.751 22.194 25.879 0.00 0.00 WT3 +ATOM 30399 H1 TIP3W4433 5.137 21.319 25.921 0.00 0.00 WT3 +ATOM 30400 H2 TIP3W4433 3.899 22.061 25.464 0.00 0.00 WT3 +ATOM 30401 OH2 TIP3W4434 29.007 64.223 20.369 0.00 0.00 WT3 +ATOM 30402 H1 TIP3W4434 29.522 63.612 20.895 0.00 0.00 WT3 +ATOM 30403 H2 TIP3W4434 28.551 63.669 19.735 0.00 0.00 WT3 +ATOM 30404 OH2 TIP3W4441 24.520 0.767 31.400 0.00 0.00 WT3 +ATOM 30405 H1 TIP3W4441 24.322 0.327 32.228 0.00 0.00 WT3 +ATOM 30406 H2 TIP3W4441 25.455 0.617 31.266 0.00 0.00 WT3 +ATOM 30407 OH2 TIP3W4449 62.452 29.252 28.582 0.00 0.00 WT3 +ATOM 30408 H1 TIP3W4449 62.884 28.456 28.891 0.00 0.00 WT3 +ATOM 30409 H2 TIP3W4449 62.508 29.201 27.628 0.00 0.00 WT3 +ATOM 30410 OH2 TIP3W4455 45.190 11.753 43.435 0.00 0.00 WT3 +ATOM 30411 H1 TIP3W4455 44.261 11.919 43.597 0.00 0.00 WT3 +ATOM 30412 H2 TIP3W4455 45.210 11.310 42.587 0.00 0.00 WT3 +ATOM 30413 OH2 TIP3W4461 41.843 10.942 58.495 0.00 0.00 WT3 +ATOM 30414 H1 TIP3W4461 41.303 11.368 59.160 0.00 0.00 WT3 +ATOM 30415 H2 TIP3W4461 42.722 10.924 58.875 0.00 0.00 WT3 +ATOM 30416 OH2 TIP3W4463 20.946 38.234 2.846 0.00 0.00 WT3 +ATOM 30417 H1 TIP3W4463 21.004 37.403 3.316 0.00 0.00 WT3 +ATOM 30418 H2 TIP3W4463 21.855 38.511 2.734 0.00 0.00 WT3 +ATOM 30419 OH2 TIP3W4472 6.882 39.007 57.810 0.00 0.00 WT3 +ATOM 30420 H1 TIP3W4472 6.425 38.466 58.455 0.00 0.00 WT3 +ATOM 30421 H2 TIP3W4472 7.541 39.479 58.318 0.00 0.00 WT3 +ATOM 30422 OH2 TIP3W4477 61.890 40.495 47.683 0.00 0.00 WT3 +ATOM 30423 H1 TIP3W4477 61.346 40.963 48.316 0.00 0.00 WT3 +ATOM 30424 H2 TIP3W4477 62.603 41.101 47.484 0.00 0.00 WT3 +ATOM 30425 OH2 TIP3W4485 7.405 26.978 57.815 0.00 0.00 WT3 +ATOM 30426 H1 TIP3W4485 6.628 27.314 57.369 0.00 0.00 WT3 +ATOM 30427 H2 TIP3W4485 7.533 27.573 58.554 0.00 0.00 WT3 +ATOM 30428 OH2 TIP3W4487 39.861 55.270 20.183 0.00 0.00 WT3 +ATOM 30429 H1 TIP3W4487 38.995 54.869 20.118 0.00 0.00 WT3 +ATOM 30430 H2 TIP3W4487 40.419 54.727 19.626 0.00 0.00 WT3 +ATOM 30431 OH2 TIP3W4493 52.989 64.968 60.589 0.00 0.00 WT3 +ATOM 30432 H1 TIP3W4493 53.200 65.780 60.128 0.00 0.00 WT3 +ATOM 30433 H2 TIP3W4493 52.240 65.193 61.142 0.00 0.00 WT3 +ATOM 30434 OH2 TIP3W4522 1.999 44.252 9.478 0.00 0.00 WT3 +ATOM 30435 H1 TIP3W4522 1.213 43.717 9.588 0.00 0.00 WT3 +ATOM 30436 H2 TIP3W4522 1.709 45.145 9.663 0.00 0.00 WT3 +ATOM 30437 OH2 TIP3W4527 60.358 62.084 6.974 0.00 0.00 WT3 +ATOM 30438 H1 TIP3W4527 60.993 61.548 7.449 0.00 0.00 WT3 +ATOM 30439 H2 TIP3W4527 59.743 61.452 6.601 0.00 0.00 WT3 +ATOM 30440 OH2 TIP3W4528 9.911 22.608 19.125 0.00 0.00 WT3 +ATOM 30441 H1 TIP3W4528 9.991 23.323 18.493 0.00 0.00 WT3 +ATOM 30442 H2 TIP3W4528 9.600 21.865 18.609 0.00 0.00 WT3 +ATOM 30443 OH2 TIP3W4529 21.138 13.044 28.308 0.00 0.00 WT3 +ATOM 30444 H1 TIP3W4529 20.569 13.391 28.994 0.00 0.00 WT3 +ATOM 30445 H2 TIP3W4529 21.088 12.094 28.412 0.00 0.00 WT3 +ATOM 30446 OH2 TIP3W4530 58.384 20.817 53.339 0.00 0.00 WT3 +ATOM 30447 H1 TIP3W4530 58.099 19.942 53.604 0.00 0.00 WT3 +ATOM 30448 H2 TIP3W4530 57.990 21.403 53.985 0.00 0.00 WT3 +ATOM 30449 OH2 TIP3W4531 17.429 13.235 55.975 0.00 0.00 WT3 +ATOM 30450 H1 TIP3W4531 18.051 12.507 55.974 0.00 0.00 WT3 +ATOM 30451 H2 TIP3W4531 17.390 13.516 56.890 0.00 0.00 WT3 +ATOM 30452 OH2 TIP3W4739 2.247 31.764 54.230 0.00 0.00 WT3 +ATOM 30453 H1 TIP3W4739 2.853 32.236 53.660 0.00 0.00 WT3 +ATOM 30454 H2 TIP3W4739 2.546 30.855 54.197 0.00 0.00 WT3 +ATOM 30455 OH2 TIP3W4798 7.465 21.548 66.093 0.00 0.00 WT3 +ATOM 30456 H1 TIP3W4798 6.743 22.026 65.685 0.00 0.00 WT3 +ATOM 30457 H2 TIP3W4798 7.109 21.241 66.926 0.00 0.00 WT3 +ATOM 30458 OH2 TIP3W4799 36.066 28.378 25.139 0.00 0.00 WT3 +ATOM 30459 H1 TIP3W4799 35.173 28.722 25.132 0.00 0.00 WT3 +ATOM 30460 H2 TIP3W4799 36.543 28.936 24.525 0.00 0.00 WT3 +ATOM 30461 OH2 TIP3W4800 43.352 50.842 50.824 0.00 0.00 WT3 +ATOM 30462 H1 TIP3W4800 43.724 50.044 50.447 0.00 0.00 WT3 +ATOM 30463 H2 TIP3W4800 42.868 51.245 50.103 0.00 0.00 WT3 +ATOM 30464 OH2 TIP3W4801 34.528 16.000 60.160 0.00 0.00 WT3 +ATOM 30465 H1 TIP3W4801 34.864 16.092 61.051 0.00 0.00 WT3 +ATOM 30466 H2 TIP3W4801 35.155 16.478 59.617 0.00 0.00 WT3 +ATOM 30467 OH2 TIP3W4807 9.683 67.958 41.414 0.00 0.00 WT3 +ATOM 30468 H1 TIP3W4807 10.370 68.616 41.306 0.00 0.00 WT3 +ATOM 30469 H2 TIP3W4807 9.071 68.348 42.037 0.00 0.00 WT3 +ATOM 30470 OH2 TIP3W4808 14.359 4.965 60.905 0.00 0.00 WT3 +ATOM 30471 H1 TIP3W4808 14.256 5.355 61.773 0.00 0.00 WT3 +ATOM 30472 H2 TIP3W4808 13.883 5.554 60.319 0.00 0.00 WT3 +ATOM 30473 OH2 TIP3W4809 64.196 44.262 68.483 0.00 0.00 WT3 +ATOM 30474 H1 TIP3W4809 65.007 44.561 68.071 0.00 0.00 WT3 +ATOM 30475 H2 TIP3W4809 64.064 44.863 69.216 0.00 0.00 WT3 +ATOM 30476 OH2 TIP3W4814 70.942 38.211 9.120 0.00 0.00 WT3 +ATOM 30477 H1 TIP3W4814 70.360 38.902 8.803 0.00 0.00 WT3 +ATOM 30478 H2 TIP3W4814 70.425 37.409 9.045 0.00 0.00 WT3 +ATOM 30479 OH2 TIP3W4815 6.634 27.412 60.783 0.00 0.00 WT3 +ATOM 30480 H1 TIP3W4815 5.814 27.484 60.296 0.00 0.00 WT3 +ATOM 30481 H2 TIP3W4815 6.741 28.267 61.201 0.00 0.00 WT3 +ATOM 30482 OH2 TIP3W4820 55.629 65.871 65.515 0.00 0.00 WT3 +ATOM 30483 H1 TIP3W4820 56.271 65.951 66.220 0.00 0.00 WT3 +ATOM 30484 H2 TIP3W4820 54.999 66.572 65.683 0.00 0.00 WT3 +ATOM 30485 OH2 TIP3W4821 31.532 25.712 59.523 0.00 0.00 WT3 +ATOM 30486 H1 TIP3W4821 31.679 26.080 58.651 0.00 0.00 WT3 +ATOM 30487 H2 TIP3W4821 32.006 26.298 60.113 0.00 0.00 WT3 +ATOM 30488 OH2 TIP3W4822 48.611 4.228 21.760 0.00 0.00 WT3 +ATOM 30489 H1 TIP3W4822 48.730 4.282 20.812 0.00 0.00 WT3 +ATOM 30490 H2 TIP3W4822 49.125 3.464 22.023 0.00 0.00 WT3 +ATOM 30491 OH2 TIP3W4829 59.268 20.073 31.971 0.00 0.00 WT3 +ATOM 30492 H1 TIP3W4829 59.803 20.325 32.723 0.00 0.00 WT3 +ATOM 30493 H2 TIP3W4829 58.464 20.583 32.067 0.00 0.00 WT3 +ATOM 30494 OH2 TIP3W4834 23.135 27.893 1.369 0.00 0.00 WT3 +ATOM 30495 H1 TIP3W4834 23.384 28.726 1.769 0.00 0.00 WT3 +ATOM 30496 H2 TIP3W4834 22.543 27.489 2.003 0.00 0.00 WT3 +ATOM 30497 OH2 TIP3W4835 64.870 64.866 2.623 0.00 0.00 WT3 +ATOM 30498 H1 TIP3W4835 65.645 64.307 2.683 0.00 0.00 WT3 +ATOM 30499 H2 TIP3W4835 64.791 65.260 3.492 0.00 0.00 WT3 +ATOM 30500 OH2 TIP3W4836 33.693 68.583 17.703 0.00 0.00 WT3 +ATOM 30501 H1 TIP3W4836 32.995 68.278 17.124 0.00 0.00 WT3 +ATOM 30502 H2 TIP3W4836 34.498 68.431 17.208 0.00 0.00 WT3 +ATOM 30503 OH2 TIP3W4837 64.706 9.049 6.819 0.00 0.00 WT3 +ATOM 30504 H1 TIP3W4837 64.002 9.047 7.467 0.00 0.00 WT3 +ATOM 30505 H2 TIP3W4837 64.720 8.155 6.476 0.00 0.00 WT3 +ATOM 30506 OH2 TIP3W4844 10.307 42.121 15.969 0.00 0.00 WT3 +ATOM 30507 H1 TIP3W4844 10.900 42.721 16.422 0.00 0.00 WT3 +ATOM 30508 H2 TIP3W4844 10.215 42.491 15.091 0.00 0.00 WT3 +ATOM 30509 OH2 TIP3W4847 63.608 15.013 42.107 0.00 0.00 WT3 +ATOM 30510 H1 TIP3W4847 64.401 15.177 41.596 0.00 0.00 WT3 +ATOM 30511 H2 TIP3W4847 63.301 14.158 41.805 0.00 0.00 WT3 +ATOM 30512 OH2 TIP3W4853 24.219 26.587 7.662 0.00 0.00 WT3 +ATOM 30513 H1 TIP3W4853 23.514 26.900 7.096 0.00 0.00 WT3 +ATOM 30514 H2 TIP3W4853 24.185 25.634 7.582 0.00 0.00 WT3 +ATOM 30515 OH2 TIP3W4856 44.308 52.619 55.565 0.00 0.00 WT3 +ATOM 30516 H1 TIP3W4856 43.825 52.240 54.830 0.00 0.00 WT3 +ATOM 30517 H2 TIP3W4856 43.630 52.920 56.169 0.00 0.00 WT3 +ATOM 30518 OH2 TIP3W4858 24.767 30.641 38.692 0.00 0.00 WT3 +ATOM 30519 H1 TIP3W4858 24.690 29.865 38.137 0.00 0.00 WT3 +ATOM 30520 H2 TIP3W4858 25.706 30.726 38.858 0.00 0.00 WT3 +ATOM 30521 OH2 TIP3W4861 26.132 19.665 27.252 0.00 0.00 WT3 +ATOM 30522 H1 TIP3W4861 26.220 19.774 26.305 0.00 0.00 WT3 +ATOM 30523 H2 TIP3W4861 27.010 19.826 27.596 0.00 0.00 WT3 +ATOM 30524 OH2 TIP3W4866 15.408 45.092 56.241 0.00 0.00 WT3 +ATOM 30525 H1 TIP3W4866 15.784 44.244 56.006 0.00 0.00 WT3 +ATOM 30526 H2 TIP3W4866 15.996 45.437 56.913 0.00 0.00 WT3 +ATOM 30527 OH2 TIP3W4874 41.408 56.754 10.813 0.00 0.00 WT3 +ATOM 30528 H1 TIP3W4874 40.476 56.945 10.711 0.00 0.00 WT3 +ATOM 30529 H2 TIP3W4874 41.489 56.425 11.708 0.00 0.00 WT3 +ATOM 30530 OH2 TIP3W4875 47.742 43.198 62.113 0.00 0.00 WT3 +ATOM 30531 H1 TIP3W4875 47.833 44.147 62.027 0.00 0.00 WT3 +ATOM 30532 H2 TIP3W4875 48.440 42.839 61.565 0.00 0.00 WT3 +ATOM 30533 OH2 TIP3W4877 47.513 42.895 67.681 0.00 0.00 WT3 +ATOM 30534 H1 TIP3W4877 46.762 42.557 68.169 0.00 0.00 WT3 +ATOM 30535 H2 TIP3W4877 47.289 42.748 66.763 0.00 0.00 WT3 +ATOM 30536 OH2 TIP3W4880 2.651 58.607 5.499 0.00 0.00 WT3 +ATOM 30537 H1 TIP3W4880 3.089 57.767 5.367 0.00 0.00 WT3 +ATOM 30538 H2 TIP3W4880 3.095 58.994 6.253 0.00 0.00 WT3 +ATOM 30539 OH2 TIP3W4884 24.599 49.410 31.465 0.00 0.00 WT3 +ATOM 30540 H1 TIP3W4884 25.001 49.024 32.244 0.00 0.00 WT3 +ATOM 30541 H2 TIP3W4884 23.798 48.903 31.332 0.00 0.00 WT3 +ATOM 30542 OH2 TIP3W4887 8.169 25.162 19.761 0.00 0.00 WT3 +ATOM 30543 H1 TIP3W4887 7.305 24.898 20.077 0.00 0.00 WT3 +ATOM 30544 H2 TIP3W4887 8.128 25.031 18.814 0.00 0.00 WT3 +ATOM 30545 OH2 TIP3W4888 21.484 60.205 15.572 0.00 0.00 WT3 +ATOM 30546 H1 TIP3W4888 22.021 60.326 16.356 0.00 0.00 WT3 +ATOM 30547 H2 TIP3W4888 20.874 60.943 15.583 0.00 0.00 WT3 +ATOM 30548 OH2 TIP3W4891 20.737 67.408 44.310 0.00 0.00 WT3 +ATOM 30549 H1 TIP3W4891 20.865 68.069 43.630 0.00 0.00 WT3 +ATOM 30550 H2 TIP3W4891 19.817 67.157 44.230 0.00 0.00 WT3 +ATOM 30551 OH2 TIP3W4894 14.576 4.491 65.894 0.00 0.00 WT3 +ATOM 30552 H1 TIP3W4894 14.070 4.759 66.661 0.00 0.00 WT3 +ATOM 30553 H2 TIP3W4894 14.525 3.536 65.895 0.00 0.00 WT3 +ATOM 30554 OH2 TIP3W4901 23.962 36.228 53.996 0.00 0.00 WT3 +ATOM 30555 H1 TIP3W4901 24.263 36.636 53.184 0.00 0.00 WT3 +ATOM 30556 H2 TIP3W4901 23.224 36.768 54.276 0.00 0.00 WT3 +ATOM 30557 OH2 TIP3W4906 64.705 19.018 24.958 0.00 0.00 WT3 +ATOM 30558 H1 TIP3W4906 65.201 18.278 25.307 0.00 0.00 WT3 +ATOM 30559 H2 TIP3W4906 65.242 19.784 25.160 0.00 0.00 WT3 +ATOM 30560 OH2 TIP3W4909 19.477 9.602 58.839 0.00 0.00 WT3 +ATOM 30561 H1 TIP3W4909 20.310 9.656 59.307 0.00 0.00 WT3 +ATOM 30562 H2 TIP3W4909 19.537 10.280 58.165 0.00 0.00 WT3 +ATOM 30563 OH2 TIP3W4911 28.728 18.744 43.595 0.00 0.00 WT3 +ATOM 30564 H1 TIP3W4911 28.035 18.085 43.553 0.00 0.00 WT3 +ATOM 30565 H2 TIP3W4911 29.143 18.711 42.733 0.00 0.00 WT3 +ATOM 30566 OH2 TIP3W4912 17.770 35.437 17.091 0.00 0.00 WT3 +ATOM 30567 H1 TIP3W4912 17.768 35.912 16.259 0.00 0.00 WT3 +ATOM 30568 H2 TIP3W4912 18.412 34.739 16.967 0.00 0.00 WT3 +ATOM 30569 OH2 TIP3W4913 51.731 34.289 28.743 0.00 0.00 WT3 +ATOM 30570 H1 TIP3W4913 51.347 34.575 27.915 0.00 0.00 WT3 +ATOM 30571 H2 TIP3W4913 51.826 35.093 29.254 0.00 0.00 WT3 +ATOM 30572 OH2 TIP3W4915 33.289 13.708 39.688 0.00 0.00 WT3 +ATOM 30573 H1 TIP3W4915 32.673 14.092 40.311 0.00 0.00 WT3 +ATOM 30574 H2 TIP3W4915 34.133 13.728 40.140 0.00 0.00 WT3 +ATOM 30575 OH2 TIP3W4924 42.274 51.615 44.760 0.00 0.00 WT3 +ATOM 30576 H1 TIP3W4924 43.006 51.028 44.948 0.00 0.00 WT3 +ATOM 30577 H2 TIP3W4924 41.612 51.392 45.414 0.00 0.00 WT3 +ATOM 30578 OH2 TIP3W4927 20.450 27.774 33.739 0.00 0.00 WT3 +ATOM 30579 H1 TIP3W4927 20.141 28.676 33.657 0.00 0.00 WT3 +ATOM 30580 H2 TIP3W4927 21.263 27.844 34.241 0.00 0.00 WT3 +ATOM 30581 OH2 TIP3W4932 27.125 63.641 64.337 0.00 0.00 WT3 +ATOM 30582 H1 TIP3W4932 27.758 64.358 64.386 0.00 0.00 WT3 +ATOM 30583 H2 TIP3W4932 26.925 63.435 65.250 0.00 0.00 WT3 +ATOM 30584 OH2 TIP3W4937 25.630 39.432 66.890 0.00 0.00 WT3 +ATOM 30585 H1 TIP3W4937 24.912 39.430 67.522 0.00 0.00 WT3 +ATOM 30586 H2 TIP3W4937 25.388 40.107 66.255 0.00 0.00 WT3 +ATOM 30587 OH2 TIP3W4947 36.000 6.305 58.915 0.00 0.00 WT3 +ATOM 30588 H1 TIP3W4947 36.796 5.797 58.758 0.00 0.00 WT3 +ATOM 30589 H2 TIP3W4947 35.915 6.863 58.142 0.00 0.00 WT3 +ATOM 30590 OH2 TIP3W4953 1.847 55.968 54.856 0.00 0.00 WT3 +ATOM 30591 H1 TIP3W4953 2.597 55.941 54.262 0.00 0.00 WT3 +ATOM 30592 H2 TIP3W4953 1.792 56.884 55.130 0.00 0.00 WT3 +ATOM 30593 OH2 TIP3W4967 50.127 23.065 2.546 0.00 0.00 WT3 +ATOM 30594 H1 TIP3W4967 50.490 22.796 3.390 0.00 0.00 WT3 +ATOM 30595 H2 TIP3W4967 49.354 22.514 2.430 0.00 0.00 WT3 +ATOM 30596 OH2 TIP3W4970 42.146 5.975 26.862 0.00 0.00 WT3 +ATOM 30597 H1 TIP3W4970 41.297 5.698 27.208 0.00 0.00 WT3 +ATOM 30598 H2 TIP3W4970 41.934 6.442 26.054 0.00 0.00 WT3 +ATOM 30599 OH2 TIP3W4992 28.128 31.215 56.885 0.00 0.00 WT3 +ATOM 30600 H1 TIP3W4992 27.773 32.104 56.880 0.00 0.00 WT3 +ATOM 30601 H2 TIP3W4992 28.909 31.272 57.436 0.00 0.00 WT3 +ATOM 30602 OH2 TIP3W4995 50.346 46.280 54.638 0.00 0.00 WT3 +ATOM 30603 H1 TIP3W4995 49.947 46.661 55.420 0.00 0.00 WT3 +ATOM 30604 H2 TIP3W4995 51.083 46.858 54.439 0.00 0.00 WT3 +ATOM 30605 OH2 TIP3W5193 12.263 49.584 53.061 0.00 0.00 WT3 +ATOM 30606 H1 TIP3W5193 12.490 48.837 52.506 0.00 0.00 WT3 +ATOM 30607 H2 TIP3W5193 13.084 50.065 53.164 0.00 0.00 WT3 +ATOM 30608 OH2 TIP3W5234 11.150 34.527 51.862 0.00 0.00 WT3 +ATOM 30609 H1 TIP3W5234 10.675 35.326 51.633 0.00 0.00 WT3 +ATOM 30610 H2 TIP3W5234 10.994 33.936 51.126 0.00 0.00 WT3 +ATOM 30611 OH2 TIP3W5252 23.293 38.948 16.730 0.00 0.00 WT3 +ATOM 30612 H1 TIP3W5252 22.956 38.077 16.518 0.00 0.00 WT3 +ATOM 30613 H2 TIP3W5252 23.575 39.307 15.889 0.00 0.00 WT3 +ATOM 30614 OH2 TIP3W5260 61.992 3.196 69.822 0.00 0.00 WT3 +ATOM 30615 H1 TIP3W5260 61.698 4.046 69.496 0.00 0.00 WT3 +ATOM 30616 H2 TIP3W5260 62.941 3.205 69.693 0.00 0.00 WT3 +ATOM 30617 OH2 TIP3W5266 20.486 50.027 58.620 0.00 0.00 WT3 +ATOM 30618 H1 TIP3W5266 20.508 50.728 59.270 0.00 0.00 WT3 +ATOM 30619 H2 TIP3W5266 19.589 49.694 58.657 0.00 0.00 WT3 +ATOM 30620 OH2 TIP3W5267 10.068 50.501 19.955 0.00 0.00 WT3 +ATOM 30621 H1 TIP3W5267 9.450 49.769 19.956 0.00 0.00 WT3 +ATOM 30622 H2 TIP3W5267 9.978 50.890 19.085 0.00 0.00 WT3 +ATOM 30623 OH2 TIP3W5273 57.443 52.278 19.148 0.00 0.00 WT3 +ATOM 30624 H1 TIP3W5273 57.858 51.467 19.440 0.00 0.00 WT3 +ATOM 30625 H2 TIP3W5273 57.280 52.142 18.214 0.00 0.00 WT3 +ATOM 30626 OH2 TIP3W5284 30.174 64.268 56.588 0.00 0.00 WT3 +ATOM 30627 H1 TIP3W5284 30.144 63.890 55.709 0.00 0.00 WT3 +ATOM 30628 H2 TIP3W5284 31.019 63.988 56.940 0.00 0.00 WT3 +ATOM 30629 OH2 TIP3W5288 26.005 66.133 7.065 0.00 0.00 WT3 +ATOM 30630 H1 TIP3W5288 25.073 66.005 6.888 0.00 0.00 WT3 +ATOM 30631 H2 TIP3W5288 26.296 66.745 6.389 0.00 0.00 WT3 +ATOM 30632 OH2 TIP3W5289 64.950 33.866 45.190 0.00 0.00 WT3 +ATOM 30633 H1 TIP3W5289 65.390 34.552 44.689 0.00 0.00 WT3 +ATOM 30634 H2 TIP3W5289 64.592 34.319 45.954 0.00 0.00 WT3 +ATOM 30635 OH2 TIP3W5306 19.404 0.520 40.289 0.00 0.00 WT3 +ATOM 30636 H1 TIP3W5306 18.563 0.574 40.742 0.00 0.00 WT3 +ATOM 30637 H2 TIP3W5306 19.518 1.383 39.891 0.00 0.00 WT3 +ATOM 30638 OH2 TIP3W5309 61.269 36.274 52.589 0.00 0.00 WT3 +ATOM 30639 H1 TIP3W5309 61.046 35.352 52.717 0.00 0.00 WT3 +ATOM 30640 H2 TIP3W5309 62.028 36.418 53.153 0.00 0.00 WT3 +ATOM 30641 OH2 TIP3W5314 27.532 7.508 11.445 0.00 0.00 WT3 +ATOM 30642 H1 TIP3W5314 27.581 8.448 11.618 0.00 0.00 WT3 +ATOM 30643 H2 TIP3W5314 27.178 7.444 10.558 0.00 0.00 WT3 +ATOM 30644 OH2 TIP3W5319 27.058 0.846 1.066 0.00 0.00 WT3 +ATOM 30645 H1 TIP3W5319 27.297 1.755 0.884 0.00 0.00 WT3 +ATOM 30646 H2 TIP3W5319 27.414 0.674 1.938 0.00 0.00 WT3 +ATOM 30647 OH2 TIP3W5322 14.223 0.675 25.009 0.00 0.00 WT3 +ATOM 30648 H1 TIP3W5322 13.935 1.513 25.370 0.00 0.00 WT3 +ATOM 30649 H2 TIP3W5322 15.172 0.671 25.138 0.00 0.00 WT3 +ATOM 30650 OH2 TIP3W5323 24.726 11.183 53.260 0.00 0.00 WT3 +ATOM 30651 H1 TIP3W5323 24.757 12.136 53.341 0.00 0.00 WT3 +ATOM 30652 H2 TIP3W5323 25.584 10.944 52.909 0.00 0.00 WT3 +ATOM 30653 OH2 TIP3W5325 48.884 40.903 1.644 0.00 0.00 WT3 +ATOM 30654 H1 TIP3W5325 48.329 41.609 1.975 0.00 0.00 WT3 +ATOM 30655 H2 TIP3W5325 48.427 40.100 1.897 0.00 0.00 WT3 +ATOM 30656 OH2 TIP3W5327 27.375 31.675 43.778 0.00 0.00 WT3 +ATOM 30657 H1 TIP3W5327 26.587 32.199 43.923 0.00 0.00 WT3 +ATOM 30658 H2 TIP3W5327 27.286 30.936 44.380 0.00 0.00 WT3 +ATOM 30659 OH2 TIP3W5331 54.576 58.140 27.149 0.00 0.00 WT3 +ATOM 30660 H1 TIP3W5331 55.404 58.231 27.620 0.00 0.00 WT3 +ATOM 30661 H2 TIP3W5331 54.679 58.691 26.373 0.00 0.00 WT3 +ATOM 30662 OH2 TIP3W5332 21.732 46.853 14.850 0.00 0.00 WT3 +ATOM 30663 H1 TIP3W5332 21.875 47.754 15.139 0.00 0.00 WT3 +ATOM 30664 H2 TIP3W5332 22.382 46.341 15.330 0.00 0.00 WT3 +ATOM 30665 OH2 TIP3W5333 11.384 45.846 20.305 0.00 0.00 WT3 +ATOM 30666 H1 TIP3W5333 12.326 45.680 20.280 0.00 0.00 WT3 +ATOM 30667 H2 TIP3W5333 11.165 45.847 21.237 0.00 0.00 WT3 +ATOM 30668 OH2 TIP3W5344 22.139 18.167 48.731 0.00 0.00 WT3 +ATOM 30669 H1 TIP3W5344 23.022 18.449 48.968 0.00 0.00 WT3 +ATOM 30670 H2 TIP3W5344 21.583 18.504 49.434 0.00 0.00 WT3 +ATOM 30671 OH2 TIP3W5349 6.370 67.209 51.366 0.00 0.00 WT3 +ATOM 30672 H1 TIP3W5349 5.599 67.198 51.933 0.00 0.00 WT3 +ATOM 30673 H2 TIP3W5349 6.877 66.443 51.636 0.00 0.00 WT3 +ATOM 30674 OH2 TIP3W5350 47.222 50.257 45.309 0.00 0.00 WT3 +ATOM 30675 H1 TIP3W5350 47.465 49.345 45.153 0.00 0.00 WT3 +ATOM 30676 H2 TIP3W5350 46.270 50.273 45.202 0.00 0.00 WT3 +ATOM 30677 OH2 TIP3W5355 29.565 60.856 0.440 0.00 0.00 WT3 +ATOM 30678 H1 TIP3W5355 30.036 60.154 -0.010 0.00 0.00 WT3 +ATOM 30679 H2 TIP3W5355 29.883 60.819 1.342 0.00 0.00 WT3 +ATOM 30680 OH2 TIP3W5356 6.014 28.525 3.118 0.00 0.00 WT3 +ATOM 30681 H1 TIP3W5356 5.638 27.649 3.211 0.00 0.00 WT3 +ATOM 30682 H2 TIP3W5356 6.375 28.725 3.982 0.00 0.00 WT3 +ATOM 30683 OH2 TIP3W5363 40.408 34.950 27.029 0.00 0.00 WT3 +ATOM 30684 H1 TIP3W5363 41.087 35.355 26.489 0.00 0.00 WT3 +ATOM 30685 H2 TIP3W5363 40.123 34.188 26.524 0.00 0.00 WT3 +ATOM 30686 OH2 TIP3W5366 7.213 51.740 13.582 0.00 0.00 WT3 +ATOM 30687 H1 TIP3W5366 7.849 51.947 12.897 0.00 0.00 WT3 +ATOM 30688 H2 TIP3W5366 7.328 52.433 14.233 0.00 0.00 WT3 +ATOM 30689 OH2 TIP3W5369 24.758 51.613 8.234 0.00 0.00 WT3 +ATOM 30690 H1 TIP3W5369 24.319 51.257 9.007 0.00 0.00 WT3 +ATOM 30691 H2 TIP3W5369 24.353 51.157 7.496 0.00 0.00 WT3 +ATOM 30692 OH2 TIP3W5406 42.129 38.202 11.823 0.00 0.00 WT3 +ATOM 30693 H1 TIP3W5406 42.539 39.062 11.734 0.00 0.00 WT3 +ATOM 30694 H2 TIP3W5406 42.768 37.592 11.453 0.00 0.00 WT3 +ATOM 30695 OH2 TIP3W5411 50.246 26.418 39.174 0.00 0.00 WT3 +ATOM 30696 H1 TIP3W5411 49.637 27.155 39.119 0.00 0.00 WT3 +ATOM 30697 H2 TIP3W5411 49.957 25.817 38.488 0.00 0.00 WT3 +ATOM 30698 OH2 TIP3W5412 49.216 67.372 37.228 0.00 0.00 WT3 +ATOM 30699 H1 TIP3W5412 49.023 66.471 37.487 0.00 0.00 WT3 +ATOM 30700 H2 TIP3W5412 48.386 67.836 37.337 0.00 0.00 WT3 +ATOM 30701 OH2 TIP3W5480 27.995 42.317 5.782 0.00 0.00 WT3 +ATOM 30702 H1 TIP3W5480 28.525 43.114 5.791 0.00 0.00 WT3 +ATOM 30703 H2 TIP3W5480 28.539 41.664 6.223 0.00 0.00 WT3 +ATOM 30704 OH2 TIP3W5598 19.311 30.568 33.914 0.00 0.00 WT3 +ATOM 30705 H1 TIP3W5598 18.825 31.358 34.151 0.00 0.00 WT3 +ATOM 30706 H2 TIP3W5598 18.965 29.890 34.495 0.00 0.00 WT3 +ATOM 30707 OH2 TIP3W5650 54.103 17.691 56.305 0.00 0.00 WT3 +ATOM 30708 H1 TIP3W5650 53.330 17.156 56.124 0.00 0.00 WT3 +ATOM 30709 H2 TIP3W5650 54.020 18.440 55.715 0.00 0.00 WT3 +ATOM 30710 OH2 TIP3W5654 17.591 54.336 53.322 0.00 0.00 WT3 +ATOM 30711 H1 TIP3W5654 18.269 53.832 53.772 0.00 0.00 WT3 +ATOM 30712 H2 TIP3W5654 17.587 55.183 53.768 0.00 0.00 WT3 +ATOM 30713 OH2 TIP3W5669 42.837 64.178 36.612 0.00 0.00 WT3 +ATOM 30714 H1 TIP3W5669 42.223 64.870 36.857 0.00 0.00 WT3 +ATOM 30715 H2 TIP3W5669 42.407 63.368 36.884 0.00 0.00 WT3 +ATOM 30716 OH2 TIP3W5676 38.379 44.674 58.574 0.00 0.00 WT3 +ATOM 30717 H1 TIP3W5676 38.732 45.533 58.807 0.00 0.00 WT3 +ATOM 30718 H2 TIP3W5676 37.500 44.858 58.242 0.00 0.00 WT3 +ATOM 30719 OH2 TIP3W5678 3.566 40.242 40.824 0.00 0.00 WT3 +ATOM 30720 H1 TIP3W5678 4.088 40.992 40.540 0.00 0.00 WT3 +ATOM 30721 H2 TIP3W5678 4.096 39.479 40.593 0.00 0.00 WT3 +ATOM 30722 OH2 TIP3W5690 27.045 64.592 44.733 0.00 0.00 WT3 +ATOM 30723 H1 TIP3W5690 27.641 63.846 44.662 0.00 0.00 WT3 +ATOM 30724 H2 TIP3W5690 27.070 64.832 45.659 0.00 0.00 WT3 +ATOM 30725 OH2 TIP3W5691 67.537 51.103 40.757 0.00 0.00 WT3 +ATOM 30726 H1 TIP3W5691 67.590 50.187 40.485 0.00 0.00 WT3 +ATOM 30727 H2 TIP3W5691 67.837 51.101 41.666 0.00 0.00 WT3 +ATOM 30728 OH2 TIP3W5704 29.635 1.620 2.790 0.00 0.00 WT3 +ATOM 30729 H1 TIP3W5704 29.479 1.000 3.502 0.00 0.00 WT3 +ATOM 30730 H2 TIP3W5704 30.031 2.380 3.216 0.00 0.00 WT3 +ATOM 30731 OH2 TIP3W5706 14.393 39.470 55.945 0.00 0.00 WT3 +ATOM 30732 H1 TIP3W5706 13.954 39.002 55.235 0.00 0.00 WT3 +ATOM 30733 H2 TIP3W5706 15.325 39.394 55.742 0.00 0.00 WT3 +ATOM 30734 OH2 TIP3W5710 18.077 3.240 42.592 0.00 0.00 WT3 +ATOM 30735 H1 TIP3W5710 19.007 3.291 42.814 0.00 0.00 WT3 +ATOM 30736 H2 TIP3W5710 18.005 2.464 42.037 0.00 0.00 WT3 +ATOM 30737 OH2 TIP3W5713 38.207 52.320 6.741 0.00 0.00 WT3 +ATOM 30738 H1 TIP3W5713 38.961 52.806 6.409 0.00 0.00 WT3 +ATOM 30739 H2 TIP3W5713 37.546 52.991 6.914 0.00 0.00 WT3 +ATOM 30740 OH2 TIP3W5714 60.798 8.590 4.239 0.00 0.00 WT3 +ATOM 30741 H1 TIP3W5714 60.256 8.442 5.014 0.00 0.00 WT3 +ATOM 30742 H2 TIP3W5714 60.685 9.520 4.042 0.00 0.00 WT3 +ATOM 30743 OH2 TIP3W5715 69.228 53.754 8.824 0.00 0.00 WT3 +ATOM 30744 H1 TIP3W5715 68.934 53.465 9.688 0.00 0.00 WT3 +ATOM 30745 H2 TIP3W5715 70.179 53.646 8.846 0.00 0.00 WT3 +ATOM 30746 OH2 TIP3W5719 35.559 63.745 24.848 0.00 0.00 WT3 +ATOM 30747 H1 TIP3W5719 34.919 63.074 24.610 0.00 0.00 WT3 +ATOM 30748 H2 TIP3W5719 35.092 64.573 24.736 0.00 0.00 WT3 +ATOM 30749 OH2 TIP3W5722 35.407 2.528 37.661 0.00 0.00 WT3 +ATOM 30750 H1 TIP3W5722 34.930 1.818 38.091 0.00 0.00 WT3 +ATOM 30751 H2 TIP3W5722 35.529 3.185 38.347 0.00 0.00 WT3 +ATOM 30752 OH2 TIP3W5723 39.093 45.656 67.129 0.00 0.00 WT3 +ATOM 30753 H1 TIP3W5723 38.194 45.674 66.800 0.00 0.00 WT3 +ATOM 30754 H2 TIP3W5723 39.294 46.571 67.328 0.00 0.00 WT3 +ATOM 30755 OH2 TIP3W5727 60.374 63.505 39.240 0.00 0.00 WT3 +ATOM 30756 H1 TIP3W5727 60.520 62.561 39.179 0.00 0.00 WT3 +ATOM 30757 H2 TIP3W5727 59.515 63.641 38.842 0.00 0.00 WT3 +ATOM 30758 OH2 TIP3W5734 36.627 20.785 20.778 0.00 0.00 WT3 +ATOM 30759 H1 TIP3W5734 36.910 20.740 21.691 0.00 0.00 WT3 +ATOM 30760 H2 TIP3W5734 37.140 20.110 20.334 0.00 0.00 WT3 +ATOM 30761 OH2 TIP3W5736 51.860 4.340 21.257 0.00 0.00 WT3 +ATOM 30762 H1 TIP3W5736 52.383 4.250 20.460 0.00 0.00 WT3 +ATOM 30763 H2 TIP3W5736 52.465 4.707 21.901 0.00 0.00 WT3 +ATOM 30764 OH2 TIP3W5738 30.482 3.108 50.257 0.00 0.00 WT3 +ATOM 30765 H1 TIP3W5738 29.851 3.114 49.537 0.00 0.00 WT3 +ATOM 30766 H2 TIP3W5738 30.642 4.034 50.442 0.00 0.00 WT3 +ATOM 30767 OH2 TIP3W5749 57.354 22.522 8.449 0.00 0.00 WT3 +ATOM 30768 H1 TIP3W5749 57.565 21.603 8.616 0.00 0.00 WT3 +ATOM 30769 H2 TIP3W5749 57.850 22.742 7.660 0.00 0.00 WT3 +ATOM 30770 OH2 TIP3W5754 15.760 60.365 55.177 0.00 0.00 WT3 +ATOM 30771 H1 TIP3W5754 14.962 60.786 54.856 0.00 0.00 WT3 +ATOM 30772 H2 TIP3W5754 15.684 60.403 56.130 0.00 0.00 WT3 +ATOM 30773 OH2 TIP3W5756 43.245 55.296 31.685 0.00 0.00 WT3 +ATOM 30774 H1 TIP3W5756 44.055 54.829 31.481 0.00 0.00 WT3 +ATOM 30775 H2 TIP3W5756 43.140 55.195 32.631 0.00 0.00 WT3 +ATOM 30776 OH2 TIP3W5758 62.943 55.970 16.311 0.00 0.00 WT3 +ATOM 30777 H1 TIP3W5758 62.644 56.109 15.412 0.00 0.00 WT3 +ATOM 30778 H2 TIP3W5758 63.266 56.827 16.591 0.00 0.00 WT3 +ATOM 30779 OH2 TIP3W5760 4.609 65.181 27.155 0.00 0.00 WT3 +ATOM 30780 H1 TIP3W5760 4.234 65.225 26.275 0.00 0.00 WT3 +ATOM 30781 H2 TIP3W5760 3.979 65.645 27.707 0.00 0.00 WT3 +ATOM 30782 OH2 TIP3W5762 39.788 31.378 56.045 0.00 0.00 WT3 +ATOM 30783 H1 TIP3W5762 39.111 30.786 55.718 0.00 0.00 WT3 +ATOM 30784 H2 TIP3W5762 39.444 31.698 56.879 0.00 0.00 WT3 +ATOM 30785 OH2 TIP3W5764 35.236 39.722 7.841 0.00 0.00 WT3 +ATOM 30786 H1 TIP3W5764 35.429 40.176 8.661 0.00 0.00 WT3 +ATOM 30787 H2 TIP3W5764 34.923 38.859 8.112 0.00 0.00 WT3 +ATOM 30788 OH2 TIP3W5765 16.597 3.609 25.280 0.00 0.00 WT3 +ATOM 30789 H1 TIP3W5765 15.900 3.810 24.656 0.00 0.00 WT3 +ATOM 30790 H2 TIP3W5765 17.206 4.344 25.206 0.00 0.00 WT3 +ATOM 30791 OH2 TIP3W5767 54.580 63.523 28.889 0.00 0.00 WT3 +ATOM 30792 H1 TIP3W5767 54.021 62.746 28.919 0.00 0.00 WT3 +ATOM 30793 H2 TIP3W5767 54.282 64.061 29.623 0.00 0.00 WT3 +ATOM 30794 OH2 TIP3W5772 42.321 14.136 22.848 0.00 0.00 WT3 +ATOM 30795 H1 TIP3W5772 42.835 14.888 23.143 0.00 0.00 WT3 +ATOM 30796 H2 TIP3W5772 42.386 14.162 21.893 0.00 0.00 WT3 +ATOM 30797 OH2 TIP3W5776 58.640 40.851 64.862 0.00 0.00 WT3 +ATOM 30798 H1 TIP3W5776 58.309 41.648 64.449 0.00 0.00 WT3 +ATOM 30799 H2 TIP3W5776 57.983 40.185 64.659 0.00 0.00 WT3 +ATOM 30800 OH2 TIP3W5783 34.877 19.698 15.350 0.00 0.00 WT3 +ATOM 30801 H1 TIP3W5783 35.586 19.700 14.707 0.00 0.00 WT3 +ATOM 30802 H2 TIP3W5783 34.236 19.080 14.999 0.00 0.00 WT3 +ATOM 30803 OH2 TIP3W5785 68.041 15.025 13.166 0.00 0.00 WT3 +ATOM 30804 H1 TIP3W5785 68.028 15.958 13.381 0.00 0.00 WT3 +ATOM 30805 H2 TIP3W5785 68.939 14.856 12.883 0.00 0.00 WT3 +ATOM 30806 OH2 TIP3W5787 1.876 33.654 10.193 0.00 0.00 WT3 +ATOM 30807 H1 TIP3W5787 1.582 32.995 10.821 0.00 0.00 WT3 +ATOM 30808 H2 TIP3W5787 2.789 33.818 10.427 0.00 0.00 WT3 +ATOM 30809 OH2 TIP3W5790 59.870 45.030 62.858 0.00 0.00 WT3 +ATOM 30810 H1 TIP3W5790 59.121 44.935 63.445 0.00 0.00 WT3 +ATOM 30811 H2 TIP3W5790 60.088 45.961 62.894 0.00 0.00 WT3 +ATOM 30812 OH2 TIP3W5794 69.569 25.389 66.481 0.00 0.00 WT3 +ATOM 30813 H1 TIP3W5794 68.986 25.454 65.724 0.00 0.00 WT3 +ATOM 30814 H2 TIP3W5794 70.248 24.772 66.209 0.00 0.00 WT3 +ATOM 30815 OH2 TIP3W5802 17.730 31.021 10.243 0.00 0.00 WT3 +ATOM 30816 H1 TIP3W5802 17.592 31.480 9.414 0.00 0.00 WT3 +ATOM 30817 H2 TIP3W5802 18.510 31.430 10.617 0.00 0.00 WT3 +ATOM 30818 OH2 TIP3W5803 7.506 35.045 33.496 0.00 0.00 WT3 +ATOM 30819 H1 TIP3W5803 6.882 34.383 33.197 0.00 0.00 WT3 +ATOM 30820 H2 TIP3W5803 8.363 34.687 33.267 0.00 0.00 WT3 +ATOM 30821 OH2 TIP3W5804 20.852 42.891 63.957 0.00 0.00 WT3 +ATOM 30822 H1 TIP3W5804 21.504 42.199 63.847 0.00 0.00 WT3 +ATOM 30823 H2 TIP3W5804 20.978 43.200 64.854 0.00 0.00 WT3 +ATOM 30824 OH2 TIP3W5805 15.733 8.753 39.209 0.00 0.00 WT3 +ATOM 30825 H1 TIP3W5805 15.408 9.574 38.837 0.00 0.00 WT3 +ATOM 30826 H2 TIP3W5805 15.748 8.907 40.153 0.00 0.00 WT3 +ATOM 30827 OH2 TIP3W5810 10.925 64.445 53.283 0.00 0.00 WT3 +ATOM 30828 H1 TIP3W5810 11.092 64.723 54.183 0.00 0.00 WT3 +ATOM 30829 H2 TIP3W5810 10.793 65.260 52.800 0.00 0.00 WT3 +ATOM 30830 OH2 TIP3W5824 55.915 49.632 1.754 0.00 0.00 WT3 +ATOM 30831 H1 TIP3W5824 56.318 49.194 2.503 0.00 0.00 WT3 +ATOM 30832 H2 TIP3W5824 55.338 48.971 1.371 0.00 0.00 WT3 +ATOM 30833 OH2 TIP3W5830 58.145 55.410 9.047 0.00 0.00 WT3 +ATOM 30834 H1 TIP3W5830 57.968 54.833 9.791 0.00 0.00 WT3 +ATOM 30835 H2 TIP3W5830 57.427 55.241 8.437 0.00 0.00 WT3 +ATOM 30836 OH2 TIP3W5841 40.345 24.607 0.608 0.00 0.00 WT3 +ATOM 30837 H1 TIP3W5841 40.147 25.530 0.451 0.00 0.00 WT3 +ATOM 30838 H2 TIP3W5841 40.407 24.533 1.561 0.00 0.00 WT3 +ATOM 30839 OH2 TIP3W5852 69.709 36.612 52.496 0.00 0.00 WT3 +ATOM 30840 H1 TIP3W5852 70.472 36.222 52.070 0.00 0.00 WT3 +ATOM 30841 H2 TIP3W5852 69.352 37.215 51.844 0.00 0.00 WT3 +ATOM 30842 OH2 TIP3W5857 61.049 62.541 16.858 0.00 0.00 WT3 +ATOM 30843 H1 TIP3W5857 60.726 62.328 15.983 0.00 0.00 WT3 +ATOM 30844 H2 TIP3W5857 60.768 63.445 17.004 0.00 0.00 WT3 +ATOM 30845 OH2 TIP3W5875 35.772 3.114 35.019 0.00 0.00 WT3 +ATOM 30846 H1 TIP3W5875 35.599 2.725 35.877 0.00 0.00 WT3 +ATOM 30847 H2 TIP3W5875 35.332 3.964 35.048 0.00 0.00 WT3 +ATOM 30848 OH2 TIP3W5884 55.514 39.646 20.817 0.00 0.00 WT3 +ATOM 30849 H1 TIP3W5884 55.039 39.154 20.147 0.00 0.00 WT3 +ATOM 30850 H2 TIP3W5884 55.303 40.562 20.638 0.00 0.00 WT3 +ATOM 30851 OH2 TIP3W6091 17.679 66.630 67.981 0.00 0.00 WT3 +ATOM 30852 H1 TIP3W6091 18.635 66.597 67.928 0.00 0.00 WT3 +ATOM 30853 H2 TIP3W6091 17.484 66.444 68.900 0.00 0.00 WT3 +ATOM 30854 OH2 TIP3W6107 56.043 10.812 6.651 0.00 0.00 WT3 +ATOM 30855 H1 TIP3W6107 56.528 11.523 6.232 0.00 0.00 WT3 +ATOM 30856 H2 TIP3W6107 56.433 10.736 7.522 0.00 0.00 WT3 +ATOM 30857 OH2 TIP3W6110 40.179 33.035 29.738 0.00 0.00 WT3 +ATOM 30858 H1 TIP3W6110 39.559 32.559 29.186 0.00 0.00 WT3 +ATOM 30859 H2 TIP3W6110 39.631 33.492 30.376 0.00 0.00 WT3 +ATOM 30860 OH2 TIP3W6122 57.305 65.836 29.166 0.00 0.00 WT3 +ATOM 30861 H1 TIP3W6122 57.028 65.079 29.683 0.00 0.00 WT3 +ATOM 30862 H2 TIP3W6122 56.810 66.569 29.531 0.00 0.00 WT3 +ATOM 30863 OH2 TIP3W6126 24.053 60.728 23.228 0.00 0.00 WT3 +ATOM 30864 H1 TIP3W6126 24.184 59.846 23.577 0.00 0.00 WT3 +ATOM 30865 H2 TIP3W6126 23.108 60.791 23.085 0.00 0.00 WT3 +ATOM 30866 OH2 TIP3W6131 44.461 1.135 13.180 0.00 0.00 WT3 +ATOM 30867 H1 TIP3W6131 43.761 1.787 13.175 0.00 0.00 WT3 +ATOM 30868 H2 TIP3W6131 44.120 0.411 12.655 0.00 0.00 WT3 +ATOM 30869 OH2 TIP3W6138 70.249 69.549 23.681 0.00 0.00 WT3 +ATOM 30870 H1 TIP3W6138 70.998 69.675 23.098 0.00 0.00 WT3 +ATOM 30871 H2 TIP3W6138 69.822 70.405 23.711 0.00 0.00 WT3 +ATOM 30872 OH2 TIP3W6146 5.346 33.355 32.843 0.00 0.00 WT3 +ATOM 30873 H1 TIP3W6146 4.453 33.571 32.574 0.00 0.00 WT3 +ATOM 30874 H2 TIP3W6146 5.407 32.407 32.732 0.00 0.00 WT3 +ATOM 30875 OH2 TIP3W6147 61.336 12.536 39.475 0.00 0.00 WT3 +ATOM 30876 H1 TIP3W6147 61.198 13.431 39.166 0.00 0.00 WT3 +ATOM 30877 H2 TIP3W6147 62.193 12.558 39.900 0.00 0.00 WT3 +ATOM 30878 OH2 TIP3W6153 35.489 22.352 25.031 0.00 0.00 WT3 +ATOM 30879 H1 TIP3W6153 36.297 22.849 24.902 0.00 0.00 WT3 +ATOM 30880 H2 TIP3W6153 35.143 22.222 24.148 0.00 0.00 WT3 +ATOM 30881 OH2 TIP3W6158 18.284 59.795 30.803 0.00 0.00 WT3 +ATOM 30882 H1 TIP3W6158 19.145 60.012 30.446 0.00 0.00 WT3 +ATOM 30883 H2 TIP3W6158 18.146 60.436 31.501 0.00 0.00 WT3 +ATOM 30884 OH2 TIP3W6163 11.982 14.162 37.394 0.00 0.00 WT3 +ATOM 30885 H1 TIP3W6163 12.900 13.983 37.597 0.00 0.00 WT3 +ATOM 30886 H2 TIP3W6163 12.008 14.657 36.576 0.00 0.00 WT3 +ATOM 30887 OH2 TIP3W6166 17.741 16.941 0.947 0.00 0.00 WT3 +ATOM 30888 H1 TIP3W6166 18.389 16.711 1.613 0.00 0.00 WT3 +ATOM 30889 H2 TIP3W6166 17.533 17.859 1.123 0.00 0.00 WT3 +ATOM 30890 OH2 TIP3W6172 16.982 51.969 38.874 0.00 0.00 WT3 +ATOM 30891 H1 TIP3W6172 17.619 51.548 39.452 0.00 0.00 WT3 +ATOM 30892 H2 TIP3W6172 17.003 51.446 38.073 0.00 0.00 WT3 +ATOM 30893 OH2 TIP3W6174 60.427 9.170 25.335 0.00 0.00 WT3 +ATOM 30894 H1 TIP3W6174 59.981 9.552 24.580 0.00 0.00 WT3 +ATOM 30895 H2 TIP3W6174 60.781 9.921 25.811 0.00 0.00 WT3 +ATOM 30896 OH2 TIP3W6177 27.750 31.313 30.486 0.00 0.00 WT3 +ATOM 30897 H1 TIP3W6177 26.795 31.281 30.416 0.00 0.00 WT3 +ATOM 30898 H2 TIP3W6177 27.991 30.471 30.871 0.00 0.00 WT3 +ATOM 30899 OH2 TIP3W6179 43.553 16.952 63.168 0.00 0.00 WT3 +ATOM 30900 H1 TIP3W6179 43.666 17.533 63.921 0.00 0.00 WT3 +ATOM 30901 H2 TIP3W6179 44.322 17.115 62.623 0.00 0.00 WT3 +ATOM 30902 OH2 TIP3W6183 35.028 3.202 60.650 0.00 0.00 WT3 +ATOM 30903 H1 TIP3W6183 34.928 3.199 61.602 0.00 0.00 WT3 +ATOM 30904 H2 TIP3W6183 34.635 2.377 60.365 0.00 0.00 WT3 +ATOM 30905 OH2 TIP3W6184 26.115 28.127 5.233 0.00 0.00 WT3 +ATOM 30906 H1 TIP3W6184 26.184 28.823 4.580 0.00 0.00 WT3 +ATOM 30907 H2 TIP3W6184 26.243 27.319 4.736 0.00 0.00 WT3 +ATOM 30908 OH2 TIP3W6187 28.691 26.837 35.411 0.00 0.00 WT3 +ATOM 30909 H1 TIP3W6187 29.260 26.072 35.323 0.00 0.00 WT3 +ATOM 30910 H2 TIP3W6187 29.229 27.485 35.865 0.00 0.00 WT3 +ATOM 30911 OH2 TIP3W6188 62.526 39.767 56.593 0.00 0.00 WT3 +ATOM 30912 H1 TIP3W6188 63.208 39.709 57.263 0.00 0.00 WT3 +ATOM 30913 H2 TIP3W6188 63.004 39.760 55.764 0.00 0.00 WT3 +ATOM 30914 OH2 TIP3W6192 11.668 22.194 59.895 0.00 0.00 WT3 +ATOM 30915 H1 TIP3W6192 11.824 22.402 60.816 0.00 0.00 WT3 +ATOM 30916 H2 TIP3W6192 12.200 21.416 59.731 0.00 0.00 WT3 +ATOM 30917 OH2 TIP3W6193 60.661 7.555 39.488 0.00 0.00 WT3 +ATOM 30918 H1 TIP3W6193 61.147 6.759 39.274 0.00 0.00 WT3 +ATOM 30919 H2 TIP3W6193 61.136 7.935 40.227 0.00 0.00 WT3 +ATOM 30920 OH2 TIP3W6194 38.054 55.886 50.123 0.00 0.00 WT3 +ATOM 30921 H1 TIP3W6194 37.295 56.415 49.879 0.00 0.00 WT3 +ATOM 30922 H2 TIP3W6194 37.870 55.019 49.760 0.00 0.00 WT3 +ATOM 30923 OH2 TIP3W6199 27.670 62.684 69.712 0.00 0.00 WT3 +ATOM 30924 H1 TIP3W6199 28.438 62.147 69.910 0.00 0.00 WT3 +ATOM 30925 H2 TIP3W6199 26.926 62.151 69.994 0.00 0.00 WT3 +ATOM 30926 OH2 TIP3W6200 60.606 58.581 45.514 0.00 0.00 WT3 +ATOM 30927 H1 TIP3W6200 60.017 57.954 45.093 0.00 0.00 WT3 +ATOM 30928 H2 TIP3W6200 60.849 59.188 44.815 0.00 0.00 WT3 +ATOM 30929 OH2 TIP3W6204 38.778 59.275 53.851 0.00 0.00 WT3 +ATOM 30930 H1 TIP3W6204 38.005 59.818 53.694 0.00 0.00 WT3 +ATOM 30931 H2 TIP3W6204 38.473 58.378 53.717 0.00 0.00 WT3 +ATOM 30932 OH2 TIP3W6207 2.021 54.874 68.625 0.00 0.00 WT3 +ATOM 30933 H1 TIP3W6207 1.782 53.965 68.805 0.00 0.00 WT3 +ATOM 30934 H2 TIP3W6207 2.731 55.062 69.240 0.00 0.00 WT3 +ATOM 30935 OH2 TIP3W6208 62.174 3.261 65.544 0.00 0.00 WT3 +ATOM 30936 H1 TIP3W6208 61.505 3.941 65.468 0.00 0.00 WT3 +ATOM 30937 H2 TIP3W6208 62.572 3.219 64.674 0.00 0.00 WT3 +ATOM 30938 OH2 TIP3W6212 37.819 61.717 47.201 0.00 0.00 WT3 +ATOM 30939 H1 TIP3W6212 37.837 61.112 47.943 0.00 0.00 WT3 +ATOM 30940 H2 TIP3W6212 37.173 61.342 46.602 0.00 0.00 WT3 +ATOM 30941 OH2 TIP3W6215 22.106 49.598 62.437 0.00 0.00 WT3 +ATOM 30942 H1 TIP3W6215 22.314 50.430 62.863 0.00 0.00 WT3 +ATOM 30943 H2 TIP3W6215 21.696 49.849 61.609 0.00 0.00 WT3 +ATOM 30944 OH2 TIP3W6216 54.949 42.008 0.819 0.00 0.00 WT3 +ATOM 30945 H1 TIP3W6216 54.891 42.562 1.598 0.00 0.00 WT3 +ATOM 30946 H2 TIP3W6216 54.584 41.167 1.095 0.00 0.00 WT3 +ATOM 30947 OH2 TIP3W6219 17.658 56.655 60.647 0.00 0.00 WT3 +ATOM 30948 H1 TIP3W6219 18.366 56.011 60.612 0.00 0.00 WT3 +ATOM 30949 H2 TIP3W6219 17.704 57.109 59.806 0.00 0.00 WT3 +ATOM 30950 OH2 TIP3W6229 13.473 36.862 39.185 0.00 0.00 WT3 +ATOM 30951 H1 TIP3W6229 12.591 36.494 39.231 0.00 0.00 WT3 +ATOM 30952 H2 TIP3W6229 13.531 37.442 39.944 0.00 0.00 WT3 +ATOM 30953 OH2 TIP3W6233 44.108 21.179 45.824 0.00 0.00 WT3 +ATOM 30954 H1 TIP3W6233 43.830 22.091 45.747 0.00 0.00 WT3 +ATOM 30955 H2 TIP3W6233 45.057 21.226 45.942 0.00 0.00 WT3 +ATOM 30956 OH2 TIP3W6235 54.377 46.805 58.484 0.00 0.00 WT3 +ATOM 30957 H1 TIP3W6235 54.555 45.869 58.574 0.00 0.00 WT3 +ATOM 30958 H2 TIP3W6235 53.650 46.853 57.863 0.00 0.00 WT3 +ATOM 30959 OH2 TIP3W6236 47.335 5.119 31.127 0.00 0.00 WT3 +ATOM 30960 H1 TIP3W6236 48.154 5.341 30.684 0.00 0.00 WT3 +ATOM 30961 H2 TIP3W6236 47.584 4.465 31.780 0.00 0.00 WT3 +ATOM 30962 OH2 TIP3W6240 23.007 21.005 9.114 0.00 0.00 WT3 +ATOM 30963 H1 TIP3W6240 22.236 20.755 8.604 0.00 0.00 WT3 +ATOM 30964 H2 TIP3W6240 23.703 21.101 8.464 0.00 0.00 WT3 +ATOM 30965 OH2 TIP3W6254 14.592 18.033 64.971 0.00 0.00 WT3 +ATOM 30966 H1 TIP3W6254 14.099 17.999 64.151 0.00 0.00 WT3 +ATOM 30967 H2 TIP3W6254 14.582 18.958 65.219 0.00 0.00 WT3 +ATOM 30968 OH2 TIP3W6255 32.541 56.281 35.649 0.00 0.00 WT3 +ATOM 30969 H1 TIP3W6255 31.918 55.567 35.509 0.00 0.00 WT3 +ATOM 30970 H2 TIP3W6255 32.067 57.069 35.382 0.00 0.00 WT3 +ATOM 30971 OH2 TIP3W6257 18.786 5.675 47.218 0.00 0.00 WT3 +ATOM 30972 H1 TIP3W6257 19.701 5.423 47.346 0.00 0.00 WT3 +ATOM 30973 H2 TIP3W6257 18.297 5.122 47.826 0.00 0.00 WT3 +ATOM 30974 OH2 TIP3W6265 44.125 22.775 18.157 0.00 0.00 WT3 +ATOM 30975 H1 TIP3W6265 43.393 23.244 18.558 0.00 0.00 WT3 +ATOM 30976 H2 TIP3W6265 44.905 23.218 18.489 0.00 0.00 WT3 +ATOM 30977 OH2 TIP3W6274 37.772 0.641 32.783 0.00 0.00 WT3 +ATOM 30978 H1 TIP3W6274 37.544 0.102 33.541 0.00 0.00 WT3 +ATOM 30979 H2 TIP3W6274 37.584 1.538 33.061 0.00 0.00 WT3 +ATOM 30980 OH2 TIP3W6278 56.725 32.000 40.362 0.00 0.00 WT3 +ATOM 30981 H1 TIP3W6278 56.626 31.523 39.538 0.00 0.00 WT3 +ATOM 30982 H2 TIP3W6278 57.136 32.828 40.112 0.00 0.00 WT3 +ATOM 30983 OH2 TIP3W6293 48.280 23.597 11.144 0.00 0.00 WT3 +ATOM 30984 H1 TIP3W6293 49.221 23.436 11.215 0.00 0.00 WT3 +ATOM 30985 H2 TIP3W6293 48.061 23.351 10.246 0.00 0.00 WT3 +ATOM 30986 OH2 TIP3W6295 9.225 26.895 34.879 0.00 0.00 WT3 +ATOM 30987 H1 TIP3W6295 8.911 27.015 33.982 0.00 0.00 WT3 +ATOM 30988 H2 TIP3W6295 9.743 26.091 34.846 0.00 0.00 WT3 +ATOM 30989 OH2 TIP3W6299 61.600 59.036 56.700 0.00 0.00 WT3 +ATOM 30990 H1 TIP3W6299 60.922 58.410 56.953 0.00 0.00 WT3 +ATOM 30991 H2 TIP3W6299 62.340 58.491 56.429 0.00 0.00 WT3 +ATOM 30992 OH2 TIP3W6311 23.517 20.523 5.132 0.00 0.00 WT3 +ATOM 30993 H1 TIP3W6311 22.658 20.605 5.547 0.00 0.00 WT3 +ATOM 30994 H2 TIP3W6311 23.396 20.887 4.256 0.00 0.00 WT3 +ATOM 30995 OH2 TIP3W6317 30.300 1.249 44.540 0.00 0.00 WT3 +ATOM 30996 H1 TIP3W6317 30.102 0.326 44.697 0.00 0.00 WT3 +ATOM 30997 H2 TIP3W6317 30.677 1.557 45.364 0.00 0.00 WT3 +ATOM 30998 OH2 TIP3W6334 65.050 7.967 30.204 0.00 0.00 WT3 +ATOM 30999 H1 TIP3W6334 65.426 8.201 31.052 0.00 0.00 WT3 +ATOM 31000 H2 TIP3W6334 64.910 7.022 30.256 0.00 0.00 WT3 +ATOM 31001 OH2 TIP3W6555 7.656 32.233 1.038 0.00 0.00 WT3 +ATOM 31002 H1 TIP3W6555 8.160 32.770 1.649 0.00 0.00 WT3 +ATOM 31003 H2 TIP3W6555 7.743 32.681 0.197 0.00 0.00 WT3 +ATOM 31004 OH2 TIP3W6561 18.248 62.203 22.161 0.00 0.00 WT3 +ATOM 31005 H1 TIP3W6561 18.496 62.905 22.763 0.00 0.00 WT3 +ATOM 31006 H2 TIP3W6561 18.847 62.299 21.420 0.00 0.00 WT3 +ATOM 31007 OH2 TIP3W6569 34.496 40.986 61.567 0.00 0.00 WT3 +ATOM 31008 H1 TIP3W6569 34.534 41.934 61.688 0.00 0.00 WT3 +ATOM 31009 H2 TIP3W6569 33.635 40.735 61.901 0.00 0.00 WT3 +ATOM 31010 OH2 TIP3W6577 11.823 2.961 69.688 0.00 0.00 WT3 +ATOM 31011 H1 TIP3W6577 12.443 2.830 70.406 0.00 0.00 WT3 +ATOM 31012 H2 TIP3W6577 11.325 3.738 69.940 0.00 0.00 WT3 +ATOM 31013 OH2 TIP3W6578 55.330 12.713 69.208 0.00 0.00 WT3 +ATOM 31014 H1 TIP3W6578 55.966 13.428 69.201 0.00 0.00 WT3 +ATOM 31015 H2 TIP3W6578 54.975 12.699 68.319 0.00 0.00 WT3 +ATOM 31016 OH2 TIP3W6583 59.039 31.113 15.807 0.00 0.00 WT3 +ATOM 31017 H1 TIP3W6583 59.247 31.319 14.896 0.00 0.00 WT3 +ATOM 31018 H2 TIP3W6583 58.235 31.601 15.986 0.00 0.00 WT3 +ATOM 31019 OH2 TIP3W6588 25.563 38.629 14.116 0.00 0.00 WT3 +ATOM 31020 H1 TIP3W6588 26.389 39.038 13.856 0.00 0.00 WT3 +ATOM 31021 H2 TIP3W6588 25.688 38.402 15.037 0.00 0.00 WT3 +ATOM 31022 OH2 TIP3W6591 10.988 63.587 61.413 0.00 0.00 WT3 +ATOM 31023 H1 TIP3W6591 11.513 63.419 62.195 0.00 0.00 WT3 +ATOM 31024 H2 TIP3W6591 10.094 63.362 61.670 0.00 0.00 WT3 +ATOM 31025 OH2 TIP3W6592 59.254 36.940 30.230 0.00 0.00 WT3 +ATOM 31026 H1 TIP3W6592 58.813 37.711 30.588 0.00 0.00 WT3 +ATOM 31027 H2 TIP3W6592 59.587 36.476 30.997 0.00 0.00 WT3 +ATOM 31028 OH2 TIP3W6595 59.157 69.701 26.507 0.00 0.00 WT3 +ATOM 31029 H1 TIP3W6595 59.467 70.601 26.404 0.00 0.00 WT3 +ATOM 31030 H2 TIP3W6595 59.142 69.349 25.617 0.00 0.00 WT3 +ATOM 31031 OH2 TIP3W6597 62.499 29.499 61.140 0.00 0.00 WT3 +ATOM 31032 H1 TIP3W6597 61.886 29.760 60.453 0.00 0.00 WT3 +ATOM 31033 H2 TIP3W6597 62.759 30.322 61.554 0.00 0.00 WT3 +ATOM 31034 OH2 TIP3W6601 5.202 22.588 41.230 0.00 0.00 WT3 +ATOM 31035 H1 TIP3W6601 4.823 23.201 40.600 0.00 0.00 WT3 +ATOM 31036 H2 TIP3W6601 4.756 22.783 42.053 0.00 0.00 WT3 +ATOM 31037 OH2 TIP3W6604 55.818 55.648 59.925 0.00 0.00 WT3 +ATOM 31038 H1 TIP3W6604 56.619 55.821 60.419 0.00 0.00 WT3 +ATOM 31039 H2 TIP3W6604 55.572 56.499 59.561 0.00 0.00 WT3 +ATOM 31040 OH2 TIP3W6606 44.937 49.943 12.769 0.00 0.00 WT3 +ATOM 31041 H1 TIP3W6606 44.220 50.292 13.299 0.00 0.00 WT3 +ATOM 31042 H2 TIP3W6606 45.164 50.656 12.173 0.00 0.00 WT3 +ATOM 31043 OH2 TIP3W6613 31.881 13.297 11.827 0.00 0.00 WT3 +ATOM 31044 H1 TIP3W6613 32.239 14.052 12.295 0.00 0.00 WT3 +ATOM 31045 H2 TIP3W6613 31.185 12.970 12.396 0.00 0.00 WT3 +ATOM 31046 OH2 TIP3W6614 69.868 8.537 64.705 0.00 0.00 WT3 +ATOM 31047 H1 TIP3W6614 69.725 8.695 65.638 0.00 0.00 WT3 +ATOM 31048 H2 TIP3W6614 69.507 7.665 64.550 0.00 0.00 WT3 +ATOM 31049 OH2 TIP3W6615 37.326 13.760 14.769 0.00 0.00 WT3 +ATOM 31050 H1 TIP3W6615 37.860 13.799 15.563 0.00 0.00 WT3 +ATOM 31051 H2 TIP3W6615 37.438 14.620 14.363 0.00 0.00 WT3 +ATOM 31052 OH2 TIP3W6620 39.345 66.132 38.964 0.00 0.00 WT3 +ATOM 31053 H1 TIP3W6620 39.686 67.000 39.179 0.00 0.00 WT3 +ATOM 31054 H2 TIP3W6620 39.354 65.658 39.796 0.00 0.00 WT3 +ATOM 31055 OH2 TIP3W6621 23.557 41.673 52.921 0.00 0.00 WT3 +ATOM 31056 H1 TIP3W6621 23.874 41.866 53.804 0.00 0.00 WT3 +ATOM 31057 H2 TIP3W6621 24.272 41.945 52.346 0.00 0.00 WT3 +ATOM 31058 OH2 TIP3W6622 52.844 68.530 17.023 0.00 0.00 WT3 +ATOM 31059 H1 TIP3W6622 52.014 68.444 17.492 0.00 0.00 WT3 +ATOM 31060 H2 TIP3W6622 52.729 69.304 16.472 0.00 0.00 WT3 +ATOM 31061 OH2 TIP3W6625 60.500 6.295 7.844 0.00 0.00 WT3 +ATOM 31062 H1 TIP3W6625 60.568 7.201 7.542 0.00 0.00 WT3 +ATOM 31063 H2 TIP3W6625 60.412 6.365 8.794 0.00 0.00 WT3 +ATOM 31064 OH2 TIP3W6627 3.028 6.299 43.536 0.00 0.00 WT3 +ATOM 31065 H1 TIP3W6627 2.819 6.393 42.606 0.00 0.00 WT3 +ATOM 31066 H2 TIP3W6627 2.432 5.618 43.849 0.00 0.00 WT3 +ATOM 31067 OH2 TIP3W6629 26.394 18.486 38.642 0.00 0.00 WT3 +ATOM 31068 H1 TIP3W6629 26.226 18.773 37.745 0.00 0.00 WT3 +ATOM 31069 H2 TIP3W6629 26.744 17.600 38.549 0.00 0.00 WT3 +ATOM 31070 OH2 TIP3W6634 68.030 53.878 6.265 0.00 0.00 WT3 +ATOM 31071 H1 TIP3W6634 67.272 53.329 6.466 0.00 0.00 WT3 +ATOM 31072 H2 TIP3W6634 68.627 53.741 7.001 0.00 0.00 WT3 +ATOM 31073 OH2 TIP3W6639 68.954 13.381 21.876 0.00 0.00 WT3 +ATOM 31074 H1 TIP3W6639 68.830 14.045 21.198 0.00 0.00 WT3 +ATOM 31075 H2 TIP3W6639 69.720 12.884 21.589 0.00 0.00 WT3 +ATOM 31076 OH2 TIP3W6643 3.028 42.835 27.178 0.00 0.00 WT3 +ATOM 31077 H1 TIP3W6643 2.736 42.126 26.605 0.00 0.00 WT3 +ATOM 31078 H2 TIP3W6643 2.355 43.510 27.086 0.00 0.00 WT3 +ATOM 31079 OH2 TIP3W6650 7.136 21.480 37.624 0.00 0.00 WT3 +ATOM 31080 H1 TIP3W6650 7.238 22.432 37.645 0.00 0.00 WT3 +ATOM 31081 H2 TIP3W6650 6.417 21.303 38.231 0.00 0.00 WT3 +ATOM 31082 OH2 TIP3W6658 36.267 64.330 33.218 0.00 0.00 WT3 +ATOM 31083 H1 TIP3W6658 35.573 64.084 32.606 0.00 0.00 WT3 +ATOM 31084 H2 TIP3W6658 36.846 63.569 33.242 0.00 0.00 WT3 +ATOM 31085 OH2 TIP3W6659 59.508 62.447 68.526 0.00 0.00 WT3 +ATOM 31086 H1 TIP3W6659 59.065 61.671 68.871 0.00 0.00 WT3 +ATOM 31087 H2 TIP3W6659 60.239 62.593 69.127 0.00 0.00 WT3 +ATOM 31088 OH2 TIP3W6662 32.444 69.196 40.787 0.00 0.00 WT3 +ATOM 31089 H1 TIP3W6662 32.302 68.316 40.438 0.00 0.00 WT3 +ATOM 31090 H2 TIP3W6662 32.918 69.656 40.094 0.00 0.00 WT3 +ATOM 31091 OH2 TIP3W6667 1.781 19.592 47.442 0.00 0.00 WT3 +ATOM 31092 H1 TIP3W6667 1.412 19.535 46.560 0.00 0.00 WT3 +ATOM 31093 H2 TIP3W6667 1.161 19.114 47.993 0.00 0.00 WT3 +ATOM 31094 OH2 TIP3W6689 54.212 14.275 6.561 0.00 0.00 WT3 +ATOM 31095 H1 TIP3W6689 54.146 13.787 7.382 0.00 0.00 WT3 +ATOM 31096 H2 TIP3W6689 54.774 13.735 6.006 0.00 0.00 WT3 +ATOM 31097 OH2 TIP3W6690 48.269 62.083 6.396 0.00 0.00 WT3 +ATOM 31098 H1 TIP3W6690 48.787 61.283 6.312 0.00 0.00 WT3 +ATOM 31099 H2 TIP3W6690 48.917 62.779 6.504 0.00 0.00 WT3 +ATOM 31100 OH2 TIP3W6700 58.674 19.607 12.510 0.00 0.00 WT3 +ATOM 31101 H1 TIP3W6700 57.723 19.524 12.439 0.00 0.00 WT3 +ATOM 31102 H2 TIP3W6700 58.975 18.727 12.738 0.00 0.00 WT3 +ATOM 31103 OH2 TIP3W6707 5.716 7.059 22.270 0.00 0.00 WT3 +ATOM 31104 H1 TIP3W6707 5.450 6.158 22.086 0.00 0.00 WT3 +ATOM 31105 H2 TIP3W6707 6.238 6.997 23.069 0.00 0.00 WT3 +ATOM 31106 OH2 TIP3W6714 22.339 15.230 7.842 0.00 0.00 WT3 +ATOM 31107 H1 TIP3W6714 22.744 15.190 8.709 0.00 0.00 WT3 +ATOM 31108 H2 TIP3W6714 21.873 14.398 7.757 0.00 0.00 WT3 +ATOM 31109 OH2 TIP3W6725 9.575 31.533 34.501 0.00 0.00 WT3 +ATOM 31110 H1 TIP3W6725 9.602 32.081 35.286 0.00 0.00 WT3 +ATOM 31111 H2 TIP3W6725 10.490 31.451 34.234 0.00 0.00 WT3 +ATOM 31112 OH2 TIP3W6727 53.668 6.576 1.762 0.00 0.00 WT3 +ATOM 31113 H1 TIP3W6727 53.936 7.413 2.141 0.00 0.00 WT3 +ATOM 31114 H2 TIP3W6727 54.396 6.325 1.194 0.00 0.00 WT3 +ATOM 31115 OH2 TIP3W6733 69.177 41.434 13.076 0.00 0.00 WT3 +ATOM 31116 H1 TIP3W6733 69.016 40.599 12.636 0.00 0.00 WT3 +ATOM 31117 H2 TIP3W6733 70.092 41.388 13.351 0.00 0.00 WT3 +ATOM 31118 OH2 TIP3W6754 33.833 28.006 47.153 0.00 0.00 WT3 +ATOM 31119 H1 TIP3W6754 33.942 27.448 47.923 0.00 0.00 WT3 +ATOM 31120 H2 TIP3W6754 33.128 27.594 46.655 0.00 0.00 WT3 +ATOM 31121 OH2 TIP3W6777 52.628 70.259 54.002 0.00 0.00 WT3 +ATOM 31122 H1 TIP3W6777 52.786 70.679 53.157 0.00 0.00 WT3 +ATOM 31123 H2 TIP3W6777 53.292 69.571 54.055 0.00 0.00 WT3 +ATOM 31124 OH2 TIP3W6952 17.513 66.802 62.732 0.00 0.00 WT3 +ATOM 31125 H1 TIP3W6952 17.418 65.851 62.787 0.00 0.00 WT3 +ATOM 31126 H2 TIP3W6952 17.418 67.106 63.635 0.00 0.00 WT3 +ATOM 31127 OH2 TIP3W6955 54.124 47.884 17.986 0.00 0.00 WT3 +ATOM 31128 H1 TIP3W6955 54.328 48.472 18.713 0.00 0.00 WT3 +ATOM 31129 H2 TIP3W6955 53.174 47.947 17.886 0.00 0.00 WT3 +ATOM 31130 OH2 TIP3W6975 17.410 6.838 1.237 0.00 0.00 WT3 +ATOM 31131 H1 TIP3W6975 17.260 7.525 0.587 0.00 0.00 WT3 +ATOM 31132 H2 TIP3W6975 18.272 6.483 1.016 0.00 0.00 WT3 +ATOM 31133 OH2 TIP3W6976 34.845 32.623 22.891 0.00 0.00 WT3 +ATOM 31134 H1 TIP3W6976 34.713 33.570 22.932 0.00 0.00 WT3 +ATOM 31135 H2 TIP3W6976 35.788 32.518 22.764 0.00 0.00 WT3 +ATOM 31136 OH2 TIP3W6988 64.622 21.549 27.039 0.00 0.00 WT3 +ATOM 31137 H1 TIP3W6988 65.053 21.020 27.711 0.00 0.00 WT3 +ATOM 31138 H2 TIP3W6988 63.863 21.928 27.482 0.00 0.00 WT3 +ATOM 31139 OH2 TIP3W6994 4.950 22.196 1.044 0.00 0.00 WT3 +ATOM 31140 H1 TIP3W6994 4.163 21.707 0.802 0.00 0.00 WT3 +ATOM 31141 H2 TIP3W6994 5.576 21.525 1.315 0.00 0.00 WT3 +ATOM 31142 OH2 TIP3W7001 8.941 16.626 27.433 0.00 0.00 WT3 +ATOM 31143 H1 TIP3W7001 9.750 16.510 26.935 0.00 0.00 WT3 +ATOM 31144 H2 TIP3W7001 8.455 15.814 27.293 0.00 0.00 WT3 +ATOM 31145 OH2 TIP3W7003 69.506 2.465 64.056 0.00 0.00 WT3 +ATOM 31146 H1 TIP3W7003 70.335 1.988 64.051 0.00 0.00 WT3 +ATOM 31147 H2 TIP3W7003 69.149 2.318 64.932 0.00 0.00 WT3 +ATOM 31148 OH2 TIP3W7016 61.142 25.414 62.229 0.00 0.00 WT3 +ATOM 31149 H1 TIP3W7016 60.476 24.848 62.622 0.00 0.00 WT3 +ATOM 31150 H2 TIP3W7016 60.644 26.124 61.823 0.00 0.00 WT3 +ATOM 31151 OH2 TIP3W7017 70.720 59.737 40.747 0.00 0.00 WT3 +ATOM 31152 H1 TIP3W7017 71.036 60.069 41.587 0.00 0.00 WT3 +ATOM 31153 H2 TIP3W7017 69.800 59.526 40.902 0.00 0.00 WT3 +ATOM 31154 OH2 TIP3W7020 1.043 14.172 45.668 0.00 0.00 WT3 +ATOM 31155 H1 TIP3W7020 0.434 14.281 46.398 0.00 0.00 WT3 +ATOM 31156 H2 TIP3W7020 1.774 14.755 45.876 0.00 0.00 WT3 +ATOM 31157 OH2 TIP3W7023 43.057 54.418 27.474 0.00 0.00 WT3 +ATOM 31158 H1 TIP3W7023 42.827 54.388 26.545 0.00 0.00 WT3 +ATOM 31159 H2 TIP3W7023 43.816 53.840 27.552 0.00 0.00 WT3 +ATOM 31160 OH2 TIP3W7027 14.278 29.560 39.900 0.00 0.00 WT3 +ATOM 31161 H1 TIP3W7027 14.385 28.621 40.050 0.00 0.00 WT3 +ATOM 31162 H2 TIP3W7027 13.868 29.620 39.037 0.00 0.00 WT3 +ATOM 31163 OH2 TIP3W7029 27.048 52.877 17.032 0.00 0.00 WT3 +ATOM 31164 H1 TIP3W7029 27.076 53.359 16.206 0.00 0.00 WT3 +ATOM 31165 H2 TIP3W7029 26.114 52.776 17.219 0.00 0.00 WT3 +ATOM 31166 OH2 TIP3W7043 45.727 3.146 59.643 0.00 0.00 WT3 +ATOM 31167 H1 TIP3W7043 44.837 3.473 59.509 0.00 0.00 WT3 +ATOM 31168 H2 TIP3W7043 45.911 2.625 58.862 0.00 0.00 WT3 +ATOM 31169 OH2 TIP3W7046 33.140 45.303 19.056 0.00 0.00 WT3 +ATOM 31170 H1 TIP3W7046 33.688 45.245 18.273 0.00 0.00 WT3 +ATOM 31171 H2 TIP3W7046 33.415 46.115 19.481 0.00 0.00 WT3 +ATOM 31172 OH2 TIP3W7048 59.944 9.994 38.715 0.00 0.00 WT3 +ATOM 31173 H1 TIP3W7048 60.666 10.610 38.842 0.00 0.00 WT3 +ATOM 31174 H2 TIP3W7048 60.310 9.142 38.951 0.00 0.00 WT3 +ATOM 31175 OH2 TIP3W7051 4.188 40.564 45.517 0.00 0.00 WT3 +ATOM 31176 H1 TIP3W7051 4.684 41.214 46.014 0.00 0.00 WT3 +ATOM 31177 H2 TIP3W7051 4.019 39.860 46.144 0.00 0.00 WT3 +ATOM 31178 OH2 TIP3W7053 2.900 9.225 11.586 0.00 0.00 WT3 +ATOM 31179 H1 TIP3W7053 2.134 9.798 11.548 0.00 0.00 WT3 +ATOM 31180 H2 TIP3W7053 2.667 8.557 12.231 0.00 0.00 WT3 +ATOM 31181 OH2 TIP3W7056 15.630 51.281 67.226 0.00 0.00 WT3 +ATOM 31182 H1 TIP3W7056 15.789 51.471 68.150 0.00 0.00 WT3 +ATOM 31183 H2 TIP3W7056 16.400 51.626 66.774 0.00 0.00 WT3 +ATOM 31184 OH2 TIP3W7060 47.902 16.756 37.652 0.00 0.00 WT3 +ATOM 31185 H1 TIP3W7060 47.113 17.208 37.954 0.00 0.00 WT3 +ATOM 31186 H2 TIP3W7060 47.574 15.990 37.180 0.00 0.00 WT3 +ATOM 31187 OH2 TIP3W7065 10.939 32.818 8.721 0.00 0.00 WT3 +ATOM 31188 H1 TIP3W7065 10.220 32.240 8.464 0.00 0.00 WT3 +ATOM 31189 H2 TIP3W7065 10.947 33.503 8.053 0.00 0.00 WT3 +ATOM 31190 OH2 TIP3W7067 64.608 33.339 1.773 0.00 0.00 WT3 +ATOM 31191 H1 TIP3W7067 64.627 32.386 1.688 0.00 0.00 WT3 +ATOM 31192 H2 TIP3W7067 64.056 33.634 1.049 0.00 0.00 WT3 +ATOM 31193 OH2 TIP3W7069 40.350 44.914 18.797 0.00 0.00 WT3 +ATOM 31194 H1 TIP3W7069 41.256 44.715 18.558 0.00 0.00 WT3 +ATOM 31195 H2 TIP3W7069 40.243 44.533 19.668 0.00 0.00 WT3 +ATOM 31196 OH2 TIP3W7074 35.194 20.326 49.029 0.00 0.00 WT3 +ATOM 31197 H1 TIP3W7074 34.905 19.672 48.392 0.00 0.00 WT3 +ATOM 31198 H2 TIP3W7074 36.148 20.324 48.958 0.00 0.00 WT3 +ATOM 31199 OH2 TIP3W7076 30.646 57.798 13.999 0.00 0.00 WT3 +ATOM 31200 H1 TIP3W7076 31.481 57.632 13.562 0.00 0.00 WT3 +ATOM 31201 H2 TIP3W7076 30.459 58.719 13.818 0.00 0.00 WT3 +ATOM 31202 OH2 TIP3W7077 12.429 29.604 63.595 0.00 0.00 WT3 +ATOM 31203 H1 TIP3W7077 11.752 30.273 63.703 0.00 0.00 WT3 +ATOM 31204 H2 TIP3W7077 12.089 28.841 64.061 0.00 0.00 WT3 +ATOM 31205 OH2 TIP3W7081 18.570 10.963 40.563 0.00 0.00 WT3 +ATOM 31206 H1 TIP3W7081 19.434 10.666 40.277 0.00 0.00 WT3 +ATOM 31207 H2 TIP3W7081 18.321 10.347 41.252 0.00 0.00 WT3 +ATOM 31208 OH2 TIP3W7083 70.203 60.688 37.108 0.00 0.00 WT3 +ATOM 31209 H1 TIP3W7083 70.522 61.424 37.629 0.00 0.00 WT3 +ATOM 31210 H2 TIP3W7083 69.333 60.501 37.463 0.00 0.00 WT3 +ATOM 31211 OH2 TIP3W7089 66.071 24.656 51.080 0.00 0.00 WT3 +ATOM 31212 H1 TIP3W7089 66.355 25.371 51.650 0.00 0.00 WT3 +ATOM 31213 H2 TIP3W7089 66.325 23.861 51.548 0.00 0.00 WT3 +ATOM 31214 OH2 TIP3W7092 12.928 50.902 38.355 0.00 0.00 WT3 +ATOM 31215 H1 TIP3W7092 13.630 51.332 38.843 0.00 0.00 WT3 +ATOM 31216 H2 TIP3W7092 13.350 50.588 37.555 0.00 0.00 WT3 +ATOM 31217 OH2 TIP3W7103 50.554 56.842 49.880 0.00 0.00 WT3 +ATOM 31218 H1 TIP3W7103 51.469 56.572 49.811 0.00 0.00 WT3 +ATOM 31219 H2 TIP3W7103 50.349 56.763 50.811 0.00 0.00 WT3 +ATOM 31220 OH2 TIP3W7105 11.623 7.073 35.463 0.00 0.00 WT3 +ATOM 31221 H1 TIP3W7105 11.505 6.126 35.541 0.00 0.00 WT3 +ATOM 31222 H2 TIP3W7105 12.247 7.178 34.745 0.00 0.00 WT3 +ATOM 31223 OH2 TIP3W7106 61.789 38.094 48.719 0.00 0.00 WT3 +ATOM 31224 H1 TIP3W7106 61.776 38.975 48.345 0.00 0.00 WT3 +ATOM 31225 H2 TIP3W7106 62.718 37.900 48.843 0.00 0.00 WT3 +ATOM 31226 OH2 TIP3W7112 60.860 55.110 55.060 0.00 0.00 WT3 +ATOM 31227 H1 TIP3W7112 61.720 54.691 55.108 0.00 0.00 WT3 +ATOM 31228 H2 TIP3W7112 60.553 54.925 54.173 0.00 0.00 WT3 +ATOM 31229 OH2 TIP3W7119 36.894 16.851 37.719 0.00 0.00 WT3 +ATOM 31230 H1 TIP3W7119 37.249 17.585 37.218 0.00 0.00 WT3 +ATOM 31231 H2 TIP3W7119 36.139 17.216 38.179 0.00 0.00 WT3 +ATOM 31232 OH2 TIP3W7120 1.030 45.847 18.251 0.00 0.00 WT3 +ATOM 31233 H1 TIP3W7120 1.660 45.196 18.560 0.00 0.00 WT3 +ATOM 31234 H2 TIP3W7120 1.180 46.610 18.809 0.00 0.00 WT3 +ATOM 31235 OH2 TIP3W7122 28.874 33.688 28.035 0.00 0.00 WT3 +ATOM 31236 H1 TIP3W7122 29.713 33.227 28.030 0.00 0.00 WT3 +ATOM 31237 H2 TIP3W7122 28.967 34.348 28.721 0.00 0.00 WT3 +ATOM 31238 OH2 TIP3W7129 14.643 51.889 40.492 0.00 0.00 WT3 +ATOM 31239 H1 TIP3W7129 15.556 51.603 40.458 0.00 0.00 WT3 +ATOM 31240 H2 TIP3W7129 14.688 52.803 40.773 0.00 0.00 WT3 +ATOM 31241 OH2 TIP3W7131 23.108 17.298 30.738 0.00 0.00 WT3 +ATOM 31242 H1 TIP3W7131 23.057 16.610 30.074 0.00 0.00 WT3 +ATOM 31243 H2 TIP3W7131 23.500 18.043 30.282 0.00 0.00 WT3 +ATOM 31244 OH2 TIP3W7132 57.303 15.967 38.202 0.00 0.00 WT3 +ATOM 31245 H1 TIP3W7132 57.576 16.826 37.881 0.00 0.00 WT3 +ATOM 31246 H2 TIP3W7132 57.165 15.447 37.410 0.00 0.00 WT3 +ATOM 31247 OH2 TIP3W7136 30.409 53.653 11.370 0.00 0.00 WT3 +ATOM 31248 H1 TIP3W7136 29.692 53.750 11.996 0.00 0.00 WT3 +ATOM 31249 H2 TIP3W7136 29.978 53.457 10.539 0.00 0.00 WT3 +ATOM 31250 OH2 TIP3W7137 1.325 31.164 8.828 0.00 0.00 WT3 +ATOM 31251 H1 TIP3W7137 1.993 30.570 9.170 0.00 0.00 WT3 +ATOM 31252 H2 TIP3W7137 1.683 32.040 8.978 0.00 0.00 WT3 +ATOM 31253 OH2 TIP3W7176 63.943 54.134 18.137 0.00 0.00 WT3 +ATOM 31254 H1 TIP3W7176 63.738 54.948 17.677 0.00 0.00 WT3 +ATOM 31255 H2 TIP3W7176 64.319 53.566 17.464 0.00 0.00 WT3 +ATOM 31256 OH2 TIP3W7398 5.844 63.504 31.993 0.00 0.00 WT3 +ATOM 31257 H1 TIP3W7398 4.965 63.139 31.886 0.00 0.00 WT3 +ATOM 31258 H2 TIP3W7398 6.097 63.784 31.114 0.00 0.00 WT3 +ATOM 31259 OH2 TIP3W7415 28.293 3.917 42.709 0.00 0.00 WT3 +ATOM 31260 H1 TIP3W7415 27.635 4.274 42.112 0.00 0.00 WT3 +ATOM 31261 H2 TIP3W7415 29.111 3.953 42.214 0.00 0.00 WT3 +ATOM 31262 OH2 TIP3W7418 12.194 50.933 23.798 0.00 0.00 WT3 +ATOM 31263 H1 TIP3W7418 13.123 50.895 24.025 0.00 0.00 WT3 +ATOM 31264 H2 TIP3W7418 12.156 51.517 23.041 0.00 0.00 WT3 +ATOM 31265 OH2 TIP3W7431 36.174 7.899 54.742 0.00 0.00 WT3 +ATOM 31266 H1 TIP3W7431 35.329 8.097 54.339 0.00 0.00 WT3 +ATOM 31267 H2 TIP3W7431 36.609 8.748 54.816 0.00 0.00 WT3 +ATOM 31268 OH2 TIP3W7437 16.319 55.653 2.727 0.00 0.00 WT3 +ATOM 31269 H1 TIP3W7437 15.599 56.268 2.868 0.00 0.00 WT3 +ATOM 31270 H2 TIP3W7437 15.951 54.797 2.948 0.00 0.00 WT3 +ATOM 31271 OH2 TIP3W7439 68.346 53.200 69.497 0.00 0.00 WT3 +ATOM 31272 H1 TIP3W7439 67.864 54.011 69.337 0.00 0.00 WT3 +ATOM 31273 H2 TIP3W7439 67.668 52.546 69.664 0.00 0.00 WT3 +ATOM 31274 OH2 TIP3W7458 27.066 19.270 18.641 0.00 0.00 WT3 +ATOM 31275 H1 TIP3W7458 27.946 18.989 18.392 0.00 0.00 WT3 +ATOM 31276 H2 TIP3W7458 27.204 20.064 19.157 0.00 0.00 WT3 +ATOM 31277 OH2 TIP3W7461 23.228 13.906 14.522 0.00 0.00 WT3 +ATOM 31278 H1 TIP3W7461 23.918 14.066 13.878 0.00 0.00 WT3 +ATOM 31279 H2 TIP3W7461 23.532 14.350 15.314 0.00 0.00 WT3 +ATOM 31280 OH2 TIP3W7471 37.044 3.422 45.392 0.00 0.00 WT3 +ATOM 31281 H1 TIP3W7471 37.099 4.200 45.947 0.00 0.00 WT3 +ATOM 31282 H2 TIP3W7471 36.908 2.699 46.005 0.00 0.00 WT3 +ATOM 31283 OH2 TIP3W7472 46.514 28.047 13.797 0.00 0.00 WT3 +ATOM 31284 H1 TIP3W7472 45.986 28.475 13.123 0.00 0.00 WT3 +ATOM 31285 H2 TIP3W7472 46.887 27.281 13.360 0.00 0.00 WT3 +ATOM 31286 OH2 TIP3W7473 12.567 52.461 0.563 0.00 0.00 WT3 +ATOM 31287 H1 TIP3W7473 11.960 52.769 1.236 0.00 0.00 WT3 +ATOM 31288 H2 TIP3W7473 12.380 51.526 0.481 0.00 0.00 WT3 +ATOM 31289 OH2 TIP3W7479 6.722 57.614 36.729 0.00 0.00 WT3 +ATOM 31290 H1 TIP3W7479 6.732 58.492 37.110 0.00 0.00 WT3 +ATOM 31291 H2 TIP3W7479 6.226 57.087 37.356 0.00 0.00 WT3 +ATOM 31292 OH2 TIP3W7481 60.160 54.274 41.041 0.00 0.00 WT3 +ATOM 31293 H1 TIP3W7481 60.671 53.476 41.171 0.00 0.00 WT3 +ATOM 31294 H2 TIP3W7481 59.326 53.969 40.684 0.00 0.00 WT3 +ATOM 31295 OH2 TIP3W7490 14.983 17.436 67.782 0.00 0.00 WT3 +ATOM 31296 H1 TIP3W7490 14.867 17.587 66.844 0.00 0.00 WT3 +ATOM 31297 H2 TIP3W7490 14.180 17.771 68.180 0.00 0.00 WT3 +ATOM 31298 OH2 TIP3W7492 31.988 54.577 67.328 0.00 0.00 WT3 +ATOM 31299 H1 TIP3W7492 32.363 55.423 67.571 0.00 0.00 WT3 +ATOM 31300 H2 TIP3W7492 32.517 54.284 66.586 0.00 0.00 WT3 +ATOM 31301 OH2 TIP3W7497 30.424 29.316 34.106 0.00 0.00 WT3 +ATOM 31302 H1 TIP3W7497 30.372 29.062 35.027 0.00 0.00 WT3 +ATOM 31303 H2 TIP3W7497 31.336 29.155 33.863 0.00 0.00 WT3 +ATOM 31304 OH2 TIP3W7501 26.061 16.808 46.530 0.00 0.00 WT3 +ATOM 31305 H1 TIP3W7501 25.150 16.821 46.824 0.00 0.00 WT3 +ATOM 31306 H2 TIP3W7501 26.391 17.682 46.734 0.00 0.00 WT3 +ATOM 31307 OH2 TIP3W7504 51.259 13.903 63.993 0.00 0.00 WT3 +ATOM 31308 H1 TIP3W7504 51.832 13.324 63.491 0.00 0.00 WT3 +ATOM 31309 H2 TIP3W7504 50.442 13.412 64.085 0.00 0.00 WT3 +ATOM 31310 OH2 TIP3W7505 57.679 65.870 11.854 0.00 0.00 WT3 +ATOM 31311 H1 TIP3W7505 57.413 66.382 12.617 0.00 0.00 WT3 +ATOM 31312 H2 TIP3W7505 57.228 66.284 11.118 0.00 0.00 WT3 +ATOM 31313 OH2 TIP3W7506 22.211 15.313 4.608 0.00 0.00 WT3 +ATOM 31314 H1 TIP3W7506 22.190 15.173 5.554 0.00 0.00 WT3 +ATOM 31315 H2 TIP3W7506 21.910 16.214 4.492 0.00 0.00 WT3 +ATOM 31316 OH2 TIP3W7507 2.403 64.253 10.823 0.00 0.00 WT3 +ATOM 31317 H1 TIP3W7507 2.770 64.687 11.593 0.00 0.00 WT3 +ATOM 31318 H2 TIP3W7507 1.798 64.896 10.452 0.00 0.00 WT3 +ATOM 31319 OH2 TIP3W7508 41.942 9.487 35.613 0.00 0.00 WT3 +ATOM 31320 H1 TIP3W7508 41.220 9.753 36.182 0.00 0.00 WT3 +ATOM 31321 H2 TIP3W7508 41.954 8.532 35.671 0.00 0.00 WT3 +ATOM 31322 OH2 TIP3W7509 45.261 9.532 68.152 0.00 0.00 WT3 +ATOM 31323 H1 TIP3W7509 44.466 9.934 67.802 0.00 0.00 WT3 +ATOM 31324 H2 TIP3W7509 45.469 10.051 68.930 0.00 0.00 WT3 +ATOM 31325 OH2 TIP3W7511 34.309 11.094 17.508 0.00 0.00 WT3 +ATOM 31326 H1 TIP3W7511 33.912 11.255 18.364 0.00 0.00 WT3 +ATOM 31327 H2 TIP3W7511 33.740 10.440 17.100 0.00 0.00 WT3 +ATOM 31328 OH2 TIP3W7513 4.383 41.108 30.476 0.00 0.00 WT3 +ATOM 31329 H1 TIP3W7513 3.785 40.638 29.894 0.00 0.00 WT3 +ATOM 31330 H2 TIP3W7513 4.639 41.885 29.979 0.00 0.00 WT3 +ATOM 31331 OH2 TIP3W7516 61.846 62.037 59.972 0.00 0.00 WT3 +ATOM 31332 H1 TIP3W7516 62.142 61.321 60.534 0.00 0.00 WT3 +ATOM 31333 H2 TIP3W7516 62.646 62.506 59.737 0.00 0.00 WT3 +ATOM 31334 OH2 TIP3W7526 54.885 19.181 8.939 0.00 0.00 WT3 +ATOM 31335 H1 TIP3W7526 54.276 19.919 8.945 0.00 0.00 WT3 +ATOM 31336 H2 TIP3W7526 55.570 19.439 8.322 0.00 0.00 WT3 +ATOM 31337 OH2 TIP3W7528 20.278 48.725 17.304 0.00 0.00 WT3 +ATOM 31338 H1 TIP3W7528 21.197 48.474 17.390 0.00 0.00 WT3 +ATOM 31339 H2 TIP3W7528 20.301 49.584 16.882 0.00 0.00 WT3 +ATOM 31340 OH2 TIP3W7530 68.893 21.162 43.395 0.00 0.00 WT3 +ATOM 31341 H1 TIP3W7530 68.449 20.670 42.703 0.00 0.00 WT3 +ATOM 31342 H2 TIP3W7530 68.231 21.774 43.716 0.00 0.00 WT3 +ATOM 31343 OH2 TIP3W7540 4.358 43.397 12.816 0.00 0.00 WT3 +ATOM 31344 H1 TIP3W7540 4.211 44.135 12.224 0.00 0.00 WT3 +ATOM 31345 H2 TIP3W7540 4.575 42.666 12.238 0.00 0.00 WT3 +ATOM 31346 OH2 TIP3W7555 41.744 66.647 57.536 0.00 0.00 WT3 +ATOM 31347 H1 TIP3W7555 42.552 67.134 57.373 0.00 0.00 WT3 +ATOM 31348 H2 TIP3W7555 41.852 65.832 57.046 0.00 0.00 WT3 +ATOM 31349 OH2 TIP3W7558 29.290 20.069 46.258 0.00 0.00 WT3 +ATOM 31350 H1 TIP3W7558 29.714 20.810 45.826 0.00 0.00 WT3 +ATOM 31351 H2 TIP3W7558 29.118 19.447 45.551 0.00 0.00 WT3 +ATOM 31352 OH2 TIP3W7564 66.756 46.167 22.551 0.00 0.00 WT3 +ATOM 31353 H1 TIP3W7564 65.846 46.150 22.848 0.00 0.00 WT3 +ATOM 31354 H2 TIP3W7564 67.058 47.052 22.754 0.00 0.00 WT3 +ATOM 31355 OH2 TIP3W7571 15.833 61.551 43.182 0.00 0.00 WT3 +ATOM 31356 H1 TIP3W7571 16.331 61.304 42.403 0.00 0.00 WT3 +ATOM 31357 H2 TIP3W7571 16.319 62.288 43.553 0.00 0.00 WT3 +ATOM 31358 OH2 TIP3W7573 15.657 50.277 26.151 0.00 0.00 WT3 +ATOM 31359 H1 TIP3W7573 16.430 50.804 25.943 0.00 0.00 WT3 +ATOM 31360 H2 TIP3W7573 15.563 50.354 27.100 0.00 0.00 WT3 +ATOM 31361 OH2 TIP3W7575 39.527 20.267 33.339 0.00 0.00 WT3 +ATOM 31362 H1 TIP3W7575 39.410 20.615 34.223 0.00 0.00 WT3 +ATOM 31363 H2 TIP3W7575 38.650 20.284 32.956 0.00 0.00 WT3 +ATOM 31364 OH2 TIP3W7581 39.427 5.143 61.931 0.00 0.00 WT3 +ATOM 31365 H1 TIP3W7581 38.907 4.380 62.183 0.00 0.00 WT3 +ATOM 31366 H2 TIP3W7581 38.845 5.655 61.369 0.00 0.00 WT3 +ATOM 31367 OH2 TIP3W7602 14.387 11.845 70.059 0.00 0.00 WT3 +ATOM 31368 H1 TIP3W7602 14.204 12.680 69.628 0.00 0.00 WT3 +ATOM 31369 H2 TIP3W7602 15.162 11.508 69.610 0.00 0.00 WT3 +ATOM 31370 OH2 TIP3W7608 64.030 36.945 69.992 0.00 0.00 WT3 +ATOM 31371 H1 TIP3W7608 64.125 37.133 69.058 0.00 0.00 WT3 +ATOM 31372 H2 TIP3W7608 64.734 36.326 70.185 0.00 0.00 WT3 +ATOM 31373 OH2 TIP3W7621 42.467 4.085 16.941 0.00 0.00 WT3 +ATOM 31374 H1 TIP3W7621 41.803 4.559 17.442 0.00 0.00 WT3 +ATOM 31375 H2 TIP3W7621 42.614 3.280 17.437 0.00 0.00 WT3 +ATOM 31376 OH2 TIP3W7629 64.587 41.408 26.444 0.00 0.00 WT3 +ATOM 31377 H1 TIP3W7629 63.919 41.149 27.078 0.00 0.00 WT3 +ATOM 31378 H2 TIP3W7629 65.082 40.606 26.275 0.00 0.00 WT3 +ATOM 31379 OH2 TIP3W7707 19.588 4.196 4.525 0.00 0.00 WT3 +ATOM 31380 H1 TIP3W7707 18.855 4.643 4.102 0.00 0.00 WT3 +ATOM 31381 H2 TIP3W7707 19.902 3.574 3.869 0.00 0.00 WT3 +ATOM 31382 OH2 TIP3W7855 28.038 67.170 41.378 0.00 0.00 WT3 +ATOM 31383 H1 TIP3W7855 27.866 66.755 40.533 0.00 0.00 WT3 +ATOM 31384 H2 TIP3W7855 27.199 67.136 41.837 0.00 0.00 WT3 +ATOM 31385 OH2 TIP3W7867 14.166 69.755 20.175 0.00 0.00 WT3 +ATOM 31386 H1 TIP3W7867 14.046 70.339 20.924 0.00 0.00 WT3 +ATOM 31387 H2 TIP3W7867 14.120 68.874 20.549 0.00 0.00 WT3 +ATOM 31388 OH2 TIP3W7869 17.206 37.680 26.995 0.00 0.00 WT3 +ATOM 31389 H1 TIP3W7869 17.367 38.320 26.301 0.00 0.00 WT3 +ATOM 31390 H2 TIP3W7869 17.341 38.169 27.808 0.00 0.00 WT3 +ATOM 31391 OH2 TIP3W7872 32.136 49.945 0.219 0.00 0.00 WT3 +ATOM 31392 H1 TIP3W7872 32.383 50.724 -0.280 0.00 0.00 WT3 +ATOM 31393 H2 TIP3W7872 31.822 50.285 1.056 0.00 0.00 WT3 +ATOM 31394 OH2 TIP3W7876 54.225 33.612 55.740 0.00 0.00 WT3 +ATOM 31395 H1 TIP3W7876 53.791 33.451 54.902 0.00 0.00 WT3 +ATOM 31396 H2 TIP3W7876 53.719 33.105 56.374 0.00 0.00 WT3 +ATOM 31397 OH2 TIP3W7883 48.756 55.290 24.984 0.00 0.00 WT3 +ATOM 31398 H1 TIP3W7883 47.836 55.506 24.832 0.00 0.00 WT3 +ATOM 31399 H2 TIP3W7883 48.755 54.350 25.164 0.00 0.00 WT3 +ATOM 31400 OH2 TIP3W7886 58.519 68.703 4.950 0.00 0.00 WT3 +ATOM 31401 H1 TIP3W7886 58.913 67.833 4.890 0.00 0.00 WT3 +ATOM 31402 H2 TIP3W7886 58.663 69.092 4.087 0.00 0.00 WT3 +ATOM 31403 OH2 TIP3W7891 7.343 39.958 9.263 0.00 0.00 WT3 +ATOM 31404 H1 TIP3W7891 7.057 39.612 10.109 0.00 0.00 WT3 +ATOM 31405 H2 TIP3W7891 7.340 40.908 9.380 0.00 0.00 WT3 +ATOM 31406 OH2 TIP3W7894 66.396 35.165 66.196 0.00 0.00 WT3 +ATOM 31407 H1 TIP3W7894 65.880 35.949 66.009 0.00 0.00 WT3 +ATOM 31408 H2 TIP3W7894 67.234 35.319 65.761 0.00 0.00 WT3 +ATOM 31409 OH2 TIP3W7895 8.261 5.573 68.795 0.00 0.00 WT3 +ATOM 31410 H1 TIP3W7895 7.530 5.994 69.248 0.00 0.00 WT3 +ATOM 31411 H2 TIP3W7895 8.980 5.597 69.427 0.00 0.00 WT3 +ATOM 31412 OH2 TIP3W7896 11.039 36.031 39.554 0.00 0.00 WT3 +ATOM 31413 H1 TIP3W7896 10.417 35.654 38.932 0.00 0.00 WT3 +ATOM 31414 H2 TIP3W7896 10.629 35.906 40.409 0.00 0.00 WT3 +ATOM 31415 OH2 TIP3W7902 61.011 14.014 27.614 0.00 0.00 WT3 +ATOM 31416 H1 TIP3W7902 61.840 14.132 28.078 0.00 0.00 WT3 +ATOM 31417 H2 TIP3W7902 60.376 14.517 28.124 0.00 0.00 WT3 +ATOM 31418 OH2 TIP3W7904 10.653 46.437 9.969 0.00 0.00 WT3 +ATOM 31419 H1 TIP3W7904 11.351 46.134 10.549 0.00 0.00 WT3 +ATOM 31420 H2 TIP3W7904 11.038 46.405 9.093 0.00 0.00 WT3 +ATOM 31421 OH2 TIP3W7908 13.606 12.492 57.749 0.00 0.00 WT3 +ATOM 31422 H1 TIP3W7908 14.011 11.858 57.158 0.00 0.00 WT3 +ATOM 31423 H2 TIP3W7908 14.308 12.744 58.348 0.00 0.00 WT3 +ATOM 31424 OH2 TIP3W7923 32.765 30.841 3.517 0.00 0.00 WT3 +ATOM 31425 H1 TIP3W7923 32.209 30.081 3.347 0.00 0.00 WT3 +ATOM 31426 H2 TIP3W7923 33.324 30.908 2.742 0.00 0.00 WT3 +ATOM 31427 OH2 TIP3W7924 35.756 69.086 1.825 0.00 0.00 WT3 +ATOM 31428 H1 TIP3W7924 35.467 68.189 1.994 0.00 0.00 WT3 +ATOM 31429 H2 TIP3W7924 35.498 69.255 0.919 0.00 0.00 WT3 +ATOM 31430 OH2 TIP3W7926 68.372 57.505 21.979 0.00 0.00 WT3 +ATOM 31431 H1 TIP3W7926 68.581 58.303 22.465 0.00 0.00 WT3 +ATOM 31432 H2 TIP3W7926 69.222 57.114 21.781 0.00 0.00 WT3 +ATOM 31433 OH2 TIP3W7927 54.141 68.082 54.922 0.00 0.00 WT3 +ATOM 31434 H1 TIP3W7927 54.844 67.707 54.392 0.00 0.00 WT3 +ATOM 31435 H2 TIP3W7927 54.503 68.124 55.807 0.00 0.00 WT3 +ATOM 31436 OH2 TIP3W7929 68.370 67.474 35.885 0.00 0.00 WT3 +ATOM 31437 H1 TIP3W7929 68.890 67.172 35.141 0.00 0.00 WT3 +ATOM 31438 H2 TIP3W7929 67.641 66.856 35.936 0.00 0.00 WT3 +ATOM 31439 OH2 TIP3W7930 20.082 3.129 7.455 0.00 0.00 WT3 +ATOM 31440 H1 TIP3W7930 20.055 3.634 6.642 0.00 0.00 WT3 +ATOM 31441 H2 TIP3W7930 19.176 2.854 7.597 0.00 0.00 WT3 +ATOM 31442 OH2 TIP3W7931 1.667 24.862 44.003 0.00 0.00 WT3 +ATOM 31443 H1 TIP3W7931 1.277 24.269 43.360 0.00 0.00 WT3 +ATOM 31444 H2 TIP3W7931 1.714 24.346 44.808 0.00 0.00 WT3 +ATOM 31445 OH2 TIP3W7933 37.630 23.272 45.092 0.00 0.00 WT3 +ATOM 31446 H1 TIP3W7933 37.186 22.424 45.124 0.00 0.00 WT3 +ATOM 31447 H2 TIP3W7933 37.644 23.570 46.001 0.00 0.00 WT3 +ATOM 31448 OH2 TIP3W7937 2.969 46.002 21.630 0.00 0.00 WT3 +ATOM 31449 H1 TIP3W7937 3.165 45.594 22.473 0.00 0.00 WT3 +ATOM 31450 H2 TIP3W7937 2.988 46.943 21.808 0.00 0.00 WT3 +ATOM 31451 OH2 TIP3W7938 11.950 47.951 33.021 0.00 0.00 WT3 +ATOM 31452 H1 TIP3W7938 12.147 47.797 33.945 0.00 0.00 WT3 +ATOM 31453 H2 TIP3W7938 11.733 48.882 32.974 0.00 0.00 WT3 +ATOM 31454 OH2 TIP3W7941 69.201 14.238 47.963 0.00 0.00 WT3 +ATOM 31455 H1 TIP3W7941 69.292 14.179 48.914 0.00 0.00 WT3 +ATOM 31456 H2 TIP3W7941 68.453 14.820 47.830 0.00 0.00 WT3 +ATOM 31457 OH2 TIP3W7945 14.971 26.201 56.070 0.00 0.00 WT3 +ATOM 31458 H1 TIP3W7945 15.548 26.369 55.325 0.00 0.00 WT3 +ATOM 31459 H2 TIP3W7945 14.121 26.548 55.799 0.00 0.00 WT3 +ATOM 31460 OH2 TIP3W7951 61.237 13.065 46.137 0.00 0.00 WT3 +ATOM 31461 H1 TIP3W7951 60.625 13.090 46.873 0.00 0.00 WT3 +ATOM 31462 H2 TIP3W7951 61.201 13.946 45.766 0.00 0.00 WT3 +ATOM 31463 OH2 TIP3W7955 3.915 53.105 29.605 0.00 0.00 WT3 +ATOM 31464 H1 TIP3W7955 4.864 53.015 29.517 0.00 0.00 WT3 +ATOM 31465 H2 TIP3W7955 3.656 53.651 28.862 0.00 0.00 WT3 +ATOM 31466 OH2 TIP3W7961 22.113 40.795 32.131 0.00 0.00 WT3 +ATOM 31467 H1 TIP3W7961 22.773 40.106 32.198 0.00 0.00 WT3 +ATOM 31468 H2 TIP3W7961 21.282 40.349 32.295 0.00 0.00 WT3 +ATOM 31469 OH2 TIP3W7962 50.780 46.220 10.409 0.00 0.00 WT3 +ATOM 31470 H1 TIP3W7962 51.527 45.625 10.475 0.00 0.00 WT3 +ATOM 31471 H2 TIP3W7962 50.441 46.082 9.524 0.00 0.00 WT3 +ATOM 31472 OH2 TIP3W7965 50.817 60.724 59.963 0.00 0.00 WT3 +ATOM 31473 H1 TIP3W7965 51.118 59.966 59.461 0.00 0.00 WT3 +ATOM 31474 H2 TIP3W7965 50.346 61.262 59.326 0.00 0.00 WT3 +ATOM 31475 OH2 TIP3W7966 1.186 60.605 48.563 0.00 0.00 WT3 +ATOM 31476 H1 TIP3W7966 1.538 61.005 47.768 0.00 0.00 WT3 +ATOM 31477 H2 TIP3W7966 0.330 61.018 48.681 0.00 0.00 WT3 +ATOM 31478 OH2 TIP3W7978 48.422 60.492 48.119 0.00 0.00 WT3 +ATOM 31479 H1 TIP3W7978 47.852 59.750 48.319 0.00 0.00 WT3 +ATOM 31480 H2 TIP3W7978 49.077 60.486 48.817 0.00 0.00 WT3 +ATOM 31481 OH2 TIP3W7992 16.021 2.824 61.632 0.00 0.00 WT3 +ATOM 31482 H1 TIP3W7992 16.381 2.989 62.503 0.00 0.00 WT3 +ATOM 31483 H2 TIP3W7992 15.418 3.551 61.479 0.00 0.00 WT3 +ATOM 31484 OH2 TIP3W8005 70.259 64.053 68.369 0.00 0.00 WT3 +ATOM 31485 H1 TIP3W8005 70.696 63.207 68.262 0.00 0.00 WT3 +ATOM 31486 H2 TIP3W8005 70.827 64.542 68.964 0.00 0.00 WT3 +ATOM 31487 OH2 TIP3W8006 29.723 68.743 43.393 0.00 0.00 WT3 +ATOM 31488 H1 TIP3W8006 28.809 68.590 43.635 0.00 0.00 WT3 +ATOM 31489 H2 TIP3W8006 29.816 68.331 42.534 0.00 0.00 WT3 +ATOM 31490 OH2 TIP3W8009 36.983 51.818 27.233 0.00 0.00 WT3 +ATOM 31491 H1 TIP3W8009 36.484 51.671 28.036 0.00 0.00 WT3 +ATOM 31492 H2 TIP3W8009 37.743 52.327 27.512 0.00 0.00 WT3 +ATOM 31493 OH2 TIP3W8022 1.148 39.101 49.467 0.00 0.00 WT3 +ATOM 31494 H1 TIP3W8022 1.865 39.636 49.806 0.00 0.00 WT3 +ATOM 31495 H2 TIP3W8022 0.896 39.528 48.649 0.00 0.00 WT3 +ATOM 31496 OH2 TIP3W8034 29.285 46.056 60.330 0.00 0.00 WT3 +ATOM 31497 H1 TIP3W8034 29.299 45.254 59.809 0.00 0.00 WT3 +ATOM 31498 H2 TIP3W8034 29.081 45.762 61.218 0.00 0.00 WT3 +ATOM 31499 OH2 TIP3W8037 70.086 30.498 37.754 0.00 0.00 WT3 +ATOM 31500 H1 TIP3W8037 70.302 30.585 36.825 0.00 0.00 WT3 +ATOM 31501 H2 TIP3W8037 70.875 30.789 38.212 0.00 0.00 WT3 +ATOM 31502 OH2 TIP3W8039 60.396 61.435 2.952 0.00 0.00 WT3 +ATOM 31503 H1 TIP3W8039 61.234 61.892 3.026 0.00 0.00 WT3 +ATOM 31504 H2 TIP3W8039 60.634 60.515 2.836 0.00 0.00 WT3 +ATOM 31505 OH2 TIP3W8047 58.012 6.545 4.071 0.00 0.00 WT3 +ATOM 31506 H1 TIP3W8047 57.663 6.642 3.185 0.00 0.00 WT3 +ATOM 31507 H2 TIP3W8047 57.838 7.387 4.491 0.00 0.00 WT3 +ATOM 31508 OH2 TIP3W8056 41.928 26.914 29.405 0.00 0.00 WT3 +ATOM 31509 H1 TIP3W8056 41.752 26.616 28.513 0.00 0.00 WT3 +ATOM 31510 H2 TIP3W8056 42.794 27.319 29.356 0.00 0.00 WT3 +ATOM 31511 OH2 TIP3W8270 10.018 57.342 43.743 0.00 0.00 WT3 +ATOM 31512 H1 TIP3W8270 9.330 57.913 44.084 0.00 0.00 WT3 +ATOM 31513 H2 TIP3W8270 9.777 56.467 44.048 0.00 0.00 WT3 +ATOM 31514 OH2 TIP3W8290 20.160 59.807 10.038 0.00 0.00 WT3 +ATOM 31515 H1 TIP3W8290 19.617 60.480 9.627 0.00 0.00 WT3 +ATOM 31516 H2 TIP3W8290 20.733 59.500 9.335 0.00 0.00 WT3 +ATOM 31517 OH2 TIP3W8309 54.951 28.072 47.258 0.00 0.00 WT3 +ATOM 31518 H1 TIP3W8309 54.677 27.701 46.419 0.00 0.00 WT3 +ATOM 31519 H2 TIP3W8309 55.408 27.355 47.699 0.00 0.00 WT3 +ATOM 31520 OH2 TIP3W8319 31.232 30.446 10.738 0.00 0.00 WT3 +ATOM 31521 H1 TIP3W8319 30.721 30.247 9.954 0.00 0.00 WT3 +ATOM 31522 H2 TIP3W8319 30.586 30.478 11.444 0.00 0.00 WT3 +ATOM 31523 OH2 TIP3W8324 9.235 63.008 27.631 0.00 0.00 WT3 +ATOM 31524 H1 TIP3W8324 8.308 62.973 27.395 0.00 0.00 WT3 +ATOM 31525 H2 TIP3W8324 9.384 62.210 28.138 0.00 0.00 WT3 +ATOM 31526 OH2 TIP3W8326 44.796 10.683 38.024 0.00 0.00 WT3 +ATOM 31527 H1 TIP3W8326 43.946 10.356 37.730 0.00 0.00 WT3 +ATOM 31528 H2 TIP3W8326 44.607 11.143 38.842 0.00 0.00 WT3 +ATOM 31529 OH2 TIP3W8327 28.728 0.749 51.106 0.00 0.00 WT3 +ATOM 31530 H1 TIP3W8327 28.812 1.516 51.673 0.00 0.00 WT3 +ATOM 31531 H2 TIP3W8327 28.845 1.092 50.220 0.00 0.00 WT3 +ATOM 31532 OH2 TIP3W8339 33.227 68.806 23.793 0.00 0.00 WT3 +ATOM 31533 H1 TIP3W8339 33.994 68.351 23.446 0.00 0.00 WT3 +ATOM 31534 H2 TIP3W8339 32.482 68.375 23.375 0.00 0.00 WT3 +ATOM 31535 OH2 TIP3W8355 8.279 28.578 5.033 0.00 0.00 WT3 +ATOM 31536 H1 TIP3W8355 8.547 29.079 4.263 0.00 0.00 WT3 +ATOM 31537 H2 TIP3W8355 8.766 28.971 5.757 0.00 0.00 WT3 +ATOM 31538 OH2 TIP3W8369 27.723 29.858 17.731 0.00 0.00 WT3 +ATOM 31539 H1 TIP3W8369 27.261 29.263 18.321 0.00 0.00 WT3 +ATOM 31540 H2 TIP3W8369 28.546 29.411 17.534 0.00 0.00 WT3 +ATOM 31541 OH2 TIP3W8370 32.399 56.755 69.724 0.00 0.00 WT3 +ATOM 31542 H1 TIP3W8370 33.319 56.863 69.963 0.00 0.00 WT3 +ATOM 31543 H2 TIP3W8370 32.024 56.238 70.437 0.00 0.00 WT3 +ATOM 31544 OH2 TIP3W8372 31.076 0.133 16.669 0.00 0.00 WT3 +ATOM 31545 H1 TIP3W8372 30.703 0.684 15.980 0.00 0.00 WT3 +ATOM 31546 H2 TIP3W8372 31.473 0.752 17.282 0.00 0.00 WT3 +ATOM 31547 OH2 TIP3W8377 20.888 43.352 18.550 0.00 0.00 WT3 +ATOM 31548 H1 TIP3W8377 21.238 42.503 18.818 0.00 0.00 WT3 +ATOM 31549 H2 TIP3W8377 20.962 43.352 17.595 0.00 0.00 WT3 +ATOM 31550 OH2 TIP3W8384 1.876 57.670 39.137 0.00 0.00 WT3 +ATOM 31551 H1 TIP3W8384 2.324 58.491 38.932 0.00 0.00 WT3 +ATOM 31552 H2 TIP3W8384 1.350 57.869 39.911 0.00 0.00 WT3 +ATOM 31553 OH2 TIP3W8396 60.312 43.857 38.230 0.00 0.00 WT3 +ATOM 31554 H1 TIP3W8396 59.498 44.349 38.127 0.00 0.00 WT3 +ATOM 31555 H2 TIP3W8396 60.134 43.244 38.943 0.00 0.00 WT3 +ATOM 31556 OH2 TIP3W8402 19.689 27.857 25.227 0.00 0.00 WT3 +ATOM 31557 H1 TIP3W8402 20.079 27.425 25.987 0.00 0.00 WT3 +ATOM 31558 H2 TIP3W8402 18.752 27.676 25.303 0.00 0.00 WT3 +ATOM 31559 OH2 TIP3W8408 25.220 10.200 30.215 0.00 0.00 WT3 +ATOM 31560 H1 TIP3W8408 24.408 10.683 30.368 0.00 0.00 WT3 +ATOM 31561 H2 TIP3W8408 25.564 10.025 31.091 0.00 0.00 WT3 +ATOM 31562 OH2 TIP3W8411 16.048 64.893 45.070 0.00 0.00 WT3 +ATOM 31563 H1 TIP3W8411 15.663 65.704 45.403 0.00 0.00 WT3 +ATOM 31564 H2 TIP3W8411 15.297 64.336 44.868 0.00 0.00 WT3 +ATOM 31565 OH2 TIP3W8412 23.572 43.516 23.198 0.00 0.00 WT3 +ATOM 31566 H1 TIP3W8412 23.120 44.081 22.572 0.00 0.00 WT3 +ATOM 31567 H2 TIP3W8412 22.868 43.104 23.700 0.00 0.00 WT3 +ATOM 31568 OH2 TIP3W8413 27.861 15.449 22.400 0.00 0.00 WT3 +ATOM 31569 H1 TIP3W8413 28.203 14.760 21.831 0.00 0.00 WT3 +ATOM 31570 H2 TIP3W8413 27.992 15.115 23.288 0.00 0.00 WT3 +ATOM 31571 OH2 TIP3W8416 15.734 49.247 1.208 0.00 0.00 WT3 +ATOM 31572 H1 TIP3W8416 15.609 50.161 0.953 0.00 0.00 WT3 +ATOM 31573 H2 TIP3W8416 15.658 48.757 0.390 0.00 0.00 WT3 +ATOM 31574 OH2 TIP3W8421 41.480 53.050 56.034 0.00 0.00 WT3 +ATOM 31575 H1 TIP3W8421 41.178 53.930 56.261 0.00 0.00 WT3 +ATOM 31576 H2 TIP3W8421 40.957 52.467 56.585 0.00 0.00 WT3 +ATOM 31577 OH2 TIP3W8423 64.144 15.931 37.871 0.00 0.00 WT3 +ATOM 31578 H1 TIP3W8423 63.424 15.471 38.303 0.00 0.00 WT3 +ATOM 31579 H2 TIP3W8423 64.921 15.685 38.373 0.00 0.00 WT3 +ATOM 31580 OH2 TIP3W8425 33.363 39.350 25.037 0.00 0.00 WT3 +ATOM 31581 H1 TIP3W8425 32.752 38.622 25.154 0.00 0.00 WT3 +ATOM 31582 H2 TIP3W8425 33.874 39.113 24.263 0.00 0.00 WT3 +ATOM 31583 OH2 TIP3W8431 69.130 43.729 41.583 0.00 0.00 WT3 +ATOM 31584 H1 TIP3W8431 69.402 43.427 40.716 0.00 0.00 WT3 +ATOM 31585 H2 TIP3W8431 68.470 44.400 41.406 0.00 0.00 WT3 +ATOM 31586 OH2 TIP3W8434 43.623 0.447 67.615 0.00 0.00 WT3 +ATOM 31587 H1 TIP3W8434 42.911 0.494 68.252 0.00 0.00 WT3 +ATOM 31588 H2 TIP3W8434 44.382 0.160 68.124 0.00 0.00 WT3 +ATOM 31589 OH2 TIP3W8439 33.974 9.550 36.931 0.00 0.00 WT3 +ATOM 31590 H1 TIP3W8439 34.223 10.439 37.184 0.00 0.00 WT3 +ATOM 31591 H2 TIP3W8439 34.201 9.492 36.003 0.00 0.00 WT3 +ATOM 31592 OH2 TIP3W8446 30.199 20.071 8.757 0.00 0.00 WT3 +ATOM 31593 H1 TIP3W8446 30.994 20.112 9.289 0.00 0.00 WT3 +ATOM 31594 H2 TIP3W8446 29.813 20.944 8.834 0.00 0.00 WT3 +ATOM 31595 OH2 TIP3W8447 68.976 65.532 42.475 0.00 0.00 WT3 +ATOM 31596 H1 TIP3W8447 69.016 65.897 41.591 0.00 0.00 WT3 +ATOM 31597 H2 TIP3W8447 68.134 65.828 42.820 0.00 0.00 WT3 +ATOM 31598 OH2 TIP3W8450 27.448 9.244 22.990 0.00 0.00 WT3 +ATOM 31599 H1 TIP3W8450 26.634 9.528 22.574 0.00 0.00 WT3 +ATOM 31600 H2 TIP3W8450 27.175 8.899 23.840 0.00 0.00 WT3 +ATOM 31601 OH2 TIP3W8509 9.597 69.334 57.624 0.00 0.00 WT3 +ATOM 31602 H1 TIP3W8509 8.898 69.686 57.072 0.00 0.00 WT3 +ATOM 31603 H2 TIP3W8509 10.370 69.845 57.386 0.00 0.00 WT3 +ATOM 31604 OH2 TIP3W8514 20.267 14.332 33.875 0.00 0.00 WT3 +ATOM 31605 H1 TIP3W8514 20.300 14.918 33.119 0.00 0.00 WT3 +ATOM 31606 H2 TIP3W8514 19.669 14.761 34.486 0.00 0.00 WT3 +ATOM 31607 OH2 TIP3W8762 1.001 37.707 1.081 0.00 0.00 WT3 +ATOM 31608 H1 TIP3W8762 1.867 37.672 1.487 0.00 0.00 WT3 +ATOM 31609 H2 TIP3W8762 1.162 38.043 0.200 0.00 0.00 WT3 +ATOM 31610 OH2 TIP3W8779 20.590 30.478 1.996 0.00 0.00 WT3 +ATOM 31611 H1 TIP3W8779 19.636 30.490 2.062 0.00 0.00 WT3 +ATOM 31612 H2 TIP3W8779 20.765 30.477 1.055 0.00 0.00 WT3 +ATOM 31613 OH2 TIP3W8790 61.516 57.706 63.529 0.00 0.00 WT3 +ATOM 31614 H1 TIP3W8790 62.118 57.116 63.076 0.00 0.00 WT3 +ATOM 31615 H2 TIP3W8790 61.949 57.899 64.361 0.00 0.00 WT3 +ATOM 31616 OH2 TIP3W8792 21.277 65.635 64.990 0.00 0.00 WT3 +ATOM 31617 H1 TIP3W8792 21.462 65.559 64.054 0.00 0.00 WT3 +ATOM 31618 H2 TIP3W8792 20.804 64.831 65.207 0.00 0.00 WT3 +ATOM 31619 OH2 TIP3W8802 15.197 13.350 48.061 0.00 0.00 WT3 +ATOM 31620 H1 TIP3W8802 16.074 13.048 48.298 0.00 0.00 WT3 +ATOM 31621 H2 TIP3W8802 15.230 14.299 48.179 0.00 0.00 WT3 +ATOM 31622 OH2 TIP3W8803 57.175 53.439 68.861 0.00 0.00 WT3 +ATOM 31623 H1 TIP3W8803 56.618 54.216 68.914 0.00 0.00 WT3 +ATOM 31624 H2 TIP3W8803 56.601 52.715 69.112 0.00 0.00 WT3 +ATOM 31625 OH2 TIP3W8807 22.056 54.080 51.428 0.00 0.00 WT3 +ATOM 31626 H1 TIP3W8807 22.328 54.997 51.408 0.00 0.00 WT3 +ATOM 31627 H2 TIP3W8807 21.115 54.105 51.253 0.00 0.00 WT3 +ATOM 31628 OH2 TIP3W8820 26.522 4.421 7.030 0.00 0.00 WT3 +ATOM 31629 H1 TIP3W8820 25.761 4.305 6.460 0.00 0.00 WT3 +ATOM 31630 H2 TIP3W8820 26.479 3.686 7.641 0.00 0.00 WT3 +ATOM 31631 OH2 TIP3W8823 34.811 3.719 27.708 0.00 0.00 WT3 +ATOM 31632 H1 TIP3W8823 34.655 3.057 27.035 0.00 0.00 WT3 +ATOM 31633 H2 TIP3W8823 34.298 3.422 28.460 0.00 0.00 WT3 +ATOM 31634 OH2 TIP3W8824 42.149 16.467 41.633 0.00 0.00 WT3 +ATOM 31635 H1 TIP3W8824 41.792 17.013 40.933 0.00 0.00 WT3 +ATOM 31636 H2 TIP3W8824 42.882 16.974 41.982 0.00 0.00 WT3 +ATOM 31637 OH2 TIP3W8831 10.218 17.415 57.662 0.00 0.00 WT3 +ATOM 31638 H1 TIP3W8831 9.553 18.075 57.465 0.00 0.00 WT3 +ATOM 31639 H2 TIP3W8831 10.251 16.866 56.878 0.00 0.00 WT3 +ATOM 31640 OH2 TIP3W8833 9.726 16.659 12.734 0.00 0.00 WT3 +ATOM 31641 H1 TIP3W8833 8.889 16.865 13.151 0.00 0.00 WT3 +ATOM 31642 H2 TIP3W8833 9.617 15.766 12.406 0.00 0.00 WT3 +ATOM 31643 OH2 TIP3W8836 31.790 23.643 48.177 0.00 0.00 WT3 +ATOM 31644 H1 TIP3W8836 31.513 23.322 49.036 0.00 0.00 WT3 +ATOM 31645 H2 TIP3W8836 32.731 23.468 48.147 0.00 0.00 WT3 +ATOM 31646 OH2 TIP3W8837 46.256 38.871 60.252 0.00 0.00 WT3 +ATOM 31647 H1 TIP3W8837 46.893 39.157 60.907 0.00 0.00 WT3 +ATOM 31648 H2 TIP3W8837 46.672 38.124 59.823 0.00 0.00 WT3 +ATOM 31649 OH2 TIP3W8838 1.644 18.600 17.825 0.00 0.00 WT3 +ATOM 31650 H1 TIP3W8838 1.187 18.030 17.207 0.00 0.00 WT3 +ATOM 31651 H2 TIP3W8838 1.247 18.400 18.673 0.00 0.00 WT3 +ATOM 31652 OH2 TIP3W8843 49.908 50.491 69.571 0.00 0.00 WT3 +ATOM 31653 H1 TIP3W8843 49.181 50.490 70.194 0.00 0.00 WT3 +ATOM 31654 H2 TIP3W8843 50.693 50.465 70.118 0.00 0.00 WT3 +ATOM 31655 OH2 TIP3W8846 51.123 14.428 33.942 0.00 0.00 WT3 +ATOM 31656 H1 TIP3W8846 51.149 13.561 34.346 0.00 0.00 WT3 +ATOM 31657 H2 TIP3W8846 51.309 14.268 33.017 0.00 0.00 WT3 +ATOM 31658 OH2 TIP3W8848 16.523 48.529 59.569 0.00 0.00 WT3 +ATOM 31659 H1 TIP3W8848 17.257 48.411 58.966 0.00 0.00 WT3 +ATOM 31660 H2 TIP3W8848 15.747 48.338 59.043 0.00 0.00 WT3 +ATOM 31661 OH2 TIP3W8849 59.886 11.528 10.659 0.00 0.00 WT3 +ATOM 31662 H1 TIP3W8849 59.440 11.816 11.455 0.00 0.00 WT3 +ATOM 31663 H2 TIP3W8849 59.227 11.022 10.184 0.00 0.00 WT3 +ATOM 31664 OH2 TIP3W8855 46.191 60.990 38.288 0.00 0.00 WT3 +ATOM 31665 H1 TIP3W8855 47.115 61.084 38.523 0.00 0.00 WT3 +ATOM 31666 H2 TIP3W8855 45.715 61.268 39.070 0.00 0.00 WT3 +ATOM 31667 OH2 TIP3W8857 63.343 44.497 19.847 0.00 0.00 WT3 +ATOM 31668 H1 TIP3W8857 64.240 44.218 19.663 0.00 0.00 WT3 +ATOM 31669 H2 TIP3W8857 62.804 43.990 19.239 0.00 0.00 WT3 +ATOM 31670 OH2 TIP3W8859 10.373 1.695 59.902 0.00 0.00 WT3 +ATOM 31671 H1 TIP3W8859 11.158 1.839 60.430 0.00 0.00 WT3 +ATOM 31672 H2 TIP3W8859 10.698 1.320 59.084 0.00 0.00 WT3 +ATOM 31673 OH2 TIP3W8863 46.435 53.931 54.725 0.00 0.00 WT3 +ATOM 31674 H1 TIP3W8863 46.874 53.403 54.058 0.00 0.00 WT3 +ATOM 31675 H2 TIP3W8863 45.847 53.319 55.167 0.00 0.00 WT3 +ATOM 31676 OH2 TIP3W8864 13.879 36.277 42.528 0.00 0.00 WT3 +ATOM 31677 H1 TIP3W8864 13.766 37.207 42.332 0.00 0.00 WT3 +ATOM 31678 H2 TIP3W8864 13.680 35.832 41.704 0.00 0.00 WT3 +ATOM 31679 OH2 TIP3W8866 45.304 52.550 23.964 0.00 0.00 WT3 +ATOM 31680 H1 TIP3W8866 45.423 53.492 23.842 0.00 0.00 WT3 +ATOM 31681 H2 TIP3W8866 46.164 52.174 23.776 0.00 0.00 WT3 +ATOM 31682 OH2 TIP3W8869 39.845 7.740 11.890 0.00 0.00 WT3 +ATOM 31683 H1 TIP3W8869 40.427 7.035 12.175 0.00 0.00 WT3 +ATOM 31684 H2 TIP3W8869 39.384 8.006 12.686 0.00 0.00 WT3 +ATOM 31685 OH2 TIP3W8903 25.873 12.986 56.056 0.00 0.00 WT3 +ATOM 31686 H1 TIP3W8903 26.060 13.309 55.174 0.00 0.00 WT3 +ATOM 31687 H2 TIP3W8903 25.547 13.752 56.528 0.00 0.00 WT3 +ATOM 31688 OH2 TIP3W8907 55.686 10.061 48.097 0.00 0.00 WT3 +ATOM 31689 H1 TIP3W8907 55.685 11.017 48.048 0.00 0.00 WT3 +ATOM 31690 H2 TIP3W8907 54.778 9.811 47.924 0.00 0.00 WT3 +ATOM 31691 OH2 TIP3W8917 12.765 37.278 17.489 0.00 0.00 WT3 +ATOM 31692 H1 TIP3W8917 12.952 38.079 16.999 0.00 0.00 WT3 +ATOM 31693 H2 TIP3W8917 12.584 37.578 18.379 0.00 0.00 WT3 +ATOM 31694 OH2 TIP3W8942 62.514 14.821 9.355 0.00 0.00 WT3 +ATOM 31695 H1 TIP3W8942 61.975 15.520 9.726 0.00 0.00 WT3 +ATOM 31696 H2 TIP3W8942 62.931 15.219 8.591 0.00 0.00 WT3 +ATOM 31697 OH2 TIP3W9137 44.765 17.259 31.921 0.00 0.00 WT3 +ATOM 31698 H1 TIP3W9137 45.583 17.562 32.313 0.00 0.00 WT3 +ATOM 31699 H2 TIP3W9137 44.497 17.972 31.342 0.00 0.00 WT3 +ATOM 31700 OH2 TIP3W9151 32.118 21.120 36.075 0.00 0.00 WT3 +ATOM 31701 H1 TIP3W9151 32.795 20.742 36.636 0.00 0.00 WT3 +ATOM 31702 H2 TIP3W9151 31.385 21.291 36.667 0.00 0.00 WT3 +ATOM 31703 OH2 TIP3W9165 58.471 33.874 54.179 0.00 0.00 WT3 +ATOM 31704 H1 TIP3W9165 58.028 34.372 54.866 0.00 0.00 WT3 +ATOM 31705 H2 TIP3W9165 59.065 33.290 54.651 0.00 0.00 WT3 +ATOM 31706 OH2 TIP3W9168 26.427 52.267 14.082 0.00 0.00 WT3 +ATOM 31707 H1 TIP3W9168 26.141 51.687 13.376 0.00 0.00 WT3 +ATOM 31708 H2 TIP3W9168 25.644 52.764 14.317 0.00 0.00 WT3 +ATOM 31709 OH2 TIP3W9169 58.127 58.561 19.230 0.00 0.00 WT3 +ATOM 31710 H1 TIP3W9169 57.795 58.565 20.128 0.00 0.00 WT3 +ATOM 31711 H2 TIP3W9169 58.899 59.127 19.257 0.00 0.00 WT3 +ATOM 31712 OH2 TIP3W9212 60.630 47.538 59.764 0.00 0.00 WT3 +ATOM 31713 H1 TIP3W9212 59.943 48.152 59.504 0.00 0.00 WT3 +ATOM 31714 H2 TIP3W9212 61.361 48.096 60.031 0.00 0.00 WT3 +ATOM 31715 OH2 TIP3W9214 39.367 1.980 39.167 0.00 0.00 WT3 +ATOM 31716 H1 TIP3W9214 38.607 1.693 38.661 0.00 0.00 WT3 +ATOM 31717 H2 TIP3W9214 39.316 2.936 39.156 0.00 0.00 WT3 +ATOM 31718 OH2 TIP3W9224 34.869 48.462 4.396 0.00 0.00 WT3 +ATOM 31719 H1 TIP3W9224 34.864 49.362 4.069 0.00 0.00 WT3 +ATOM 31720 H2 TIP3W9224 35.263 48.525 5.266 0.00 0.00 WT3 +ATOM 31721 OH2 TIP3W9226 17.935 51.343 13.744 0.00 0.00 WT3 +ATOM 31722 H1 TIP3W9226 18.170 52.265 13.646 0.00 0.00 WT3 +ATOM 31723 H2 TIP3W9226 18.063 50.969 12.872 0.00 0.00 WT3 +ATOM 31724 OH2 TIP3W9230 64.875 52.619 64.258 0.00 0.00 WT3 +ATOM 31725 H1 TIP3W9230 65.094 52.449 63.342 0.00 0.00 WT3 +ATOM 31726 H2 TIP3W9230 64.358 53.424 64.236 0.00 0.00 WT3 +ATOM 31727 OH2 TIP3W9231 52.419 23.206 8.149 0.00 0.00 WT3 +ATOM 31728 H1 TIP3W9231 53.327 22.967 8.337 0.00 0.00 WT3 +ATOM 31729 H2 TIP3W9231 52.325 23.071 7.206 0.00 0.00 WT3 +ATOM 31730 OH2 TIP3W9240 29.238 45.507 10.956 0.00 0.00 WT3 +ATOM 31731 H1 TIP3W9240 29.980 45.075 11.379 0.00 0.00 WT3 +ATOM 31732 H2 TIP3W9240 29.635 46.077 10.298 0.00 0.00 WT3 +ATOM 31733 OH2 TIP3W9246 2.589 29.224 61.708 0.00 0.00 WT3 +ATOM 31734 H1 TIP3W9246 2.020 29.020 60.966 0.00 0.00 WT3 +ATOM 31735 H2 TIP3W9246 2.846 28.370 62.055 0.00 0.00 WT3 +ATOM 31736 OH2 TIP3W9253 56.615 38.016 40.515 0.00 0.00 WT3 +ATOM 31737 H1 TIP3W9253 56.869 37.766 39.627 0.00 0.00 WT3 +ATOM 31738 H2 TIP3W9253 57.412 38.381 40.899 0.00 0.00 WT3 +ATOM 31739 OH2 TIP3W9260 8.679 67.783 28.533 0.00 0.00 WT3 +ATOM 31740 H1 TIP3W9260 8.003 67.440 29.117 0.00 0.00 WT3 +ATOM 31741 H2 TIP3W9260 8.790 67.103 27.869 0.00 0.00 WT3 +ATOM 31742 OH2 TIP3W9261 67.715 28.633 1.864 0.00 0.00 WT3 +ATOM 31743 H1 TIP3W9261 67.298 28.361 1.047 0.00 0.00 WT3 +ATOM 31744 H2 TIP3W9261 66.987 28.860 2.442 0.00 0.00 WT3 +ATOM 31745 OH2 TIP3W 11 47.214 65.747 44.441 0.00 0.00 WT4 +ATOM 31746 H1 TIP3W 11 47.087 65.521 43.520 0.00 0.00 WT4 +ATOM 31747 H2 TIP3W 11 47.553 66.642 44.423 0.00 0.00 WT4 +ATOM 31748 OH2 TIP3W 125 65.597 36.145 56.592 0.00 0.00 WT4 +ATOM 31749 H1 TIP3W 125 65.224 35.583 55.913 0.00 0.00 WT4 +ATOM 31750 H2 TIP3W 125 65.482 35.649 57.403 0.00 0.00 WT4 +ATOM 31751 OH2 TIP3W 130 62.851 36.122 19.219 0.00 0.00 WT4 +ATOM 31752 H1 TIP3W 130 62.010 36.143 19.676 0.00 0.00 WT4 +ATOM 31753 H2 TIP3W 130 63.049 35.191 19.125 0.00 0.00 WT4 +ATOM 31754 OH2 TIP3W 447 27.425 43.995 30.948 0.00 0.00 WT4 +ATOM 31755 H1 TIP3W 447 27.938 43.542 30.279 0.00 0.00 WT4 +ATOM 31756 H2 TIP3W 447 27.695 43.591 31.773 0.00 0.00 WT4 +ATOM 31757 OH2 TIP3W 465 23.197 1.036 10.702 0.00 0.00 WT4 +ATOM 31758 H1 TIP3W 465 22.366 1.373 10.367 0.00 0.00 WT4 +ATOM 31759 H2 TIP3W 465 23.162 0.095 10.526 0.00 0.00 WT4 +ATOM 31760 OH2 TIP3W 484 39.801 3.638 30.309 0.00 0.00 WT4 +ATOM 31761 H1 TIP3W 484 38.889 3.582 30.022 0.00 0.00 WT4 +ATOM 31762 H2 TIP3W 484 40.299 3.217 29.609 0.00 0.00 WT4 +ATOM 31763 OH2 TIP3W 907 25.804 51.104 5.300 0.00 0.00 WT4 +ATOM 31764 H1 TIP3W 907 26.599 50.917 4.801 0.00 0.00 WT4 +ATOM 31765 H2 TIP3W 907 25.165 50.467 4.980 0.00 0.00 WT4 +ATOM 31766 OH2 TIP3W 993 40.594 25.202 45.123 0.00 0.00 WT4 +ATOM 31767 H1 TIP3W 993 40.953 25.830 44.497 0.00 0.00 WT4 +ATOM 31768 H2 TIP3W 993 40.187 24.527 44.580 0.00 0.00 WT4 +ATOM 31769 OH2 TIP3W1301 37.052 23.920 54.094 0.00 0.00 WT4 +ATOM 31770 H1 TIP3W1301 37.748 23.264 54.141 0.00 0.00 WT4 +ATOM 31771 H2 TIP3W1301 36.328 23.472 53.657 0.00 0.00 WT4 +ATOM 31772 OH2 TIP3W1305 14.782 21.998 64.365 0.00 0.00 WT4 +ATOM 31773 H1 TIP3W1305 15.294 21.289 63.976 0.00 0.00 WT4 +ATOM 31774 H2 TIP3W1305 14.499 21.654 65.212 0.00 0.00 WT4 +ATOM 31775 OH2 TIP3W1322 19.288 52.512 0.626 0.00 0.00 WT4 +ATOM 31776 H1 TIP3W1322 18.558 52.419 1.238 0.00 0.00 WT4 +ATOM 31777 H2 TIP3W1322 19.817 51.726 0.763 0.00 0.00 WT4 +ATOM 31778 OH2 TIP3W1326 50.091 69.082 54.503 0.00 0.00 WT4 +ATOM 31779 H1 TIP3W1326 50.988 69.415 54.477 0.00 0.00 WT4 +ATOM 31780 H2 TIP3W1326 49.545 69.852 54.346 0.00 0.00 WT4 +ATOM 31781 OH2 TIP3W1370 42.625 60.400 20.744 0.00 0.00 WT4 +ATOM 31782 H1 TIP3W1370 42.314 59.709 20.160 0.00 0.00 WT4 +ATOM 31783 H2 TIP3W1370 41.874 60.985 20.844 0.00 0.00 WT4 +ATOM 31784 OH2 TIP3W1386 34.414 32.443 30.795 0.00 0.00 WT4 +ATOM 31785 H1 TIP3W1386 34.720 32.123 31.644 0.00 0.00 WT4 +ATOM 31786 H2 TIP3W1386 35.134 32.982 30.468 0.00 0.00 WT4 +ATOM 31787 OH2 TIP3W1707 37.243 53.847 48.094 0.00 0.00 WT4 +ATOM 31788 H1 TIP3W1707 36.669 54.611 48.038 0.00 0.00 WT4 +ATOM 31789 H2 TIP3W1707 36.665 53.130 48.353 0.00 0.00 WT4 +ATOM 31790 OH2 TIP3W1725 62.621 45.751 31.333 0.00 0.00 WT4 +ATOM 31791 H1 TIP3W1725 62.107 46.557 31.384 0.00 0.00 WT4 +ATOM 31792 H2 TIP3W1725 62.252 45.187 32.013 0.00 0.00 WT4 +ATOM 31793 OH2 TIP3W1744 51.758 63.679 20.542 0.00 0.00 WT4 +ATOM 31794 H1 TIP3W1744 51.397 63.264 21.325 0.00 0.00 WT4 +ATOM 31795 H2 TIP3W1744 51.020 63.732 19.936 0.00 0.00 WT4 +ATOM 31796 OH2 TIP3W1764 63.595 6.544 62.042 0.00 0.00 WT4 +ATOM 31797 H1 TIP3W1764 62.822 6.715 61.505 0.00 0.00 WT4 +ATOM 31798 H2 TIP3W1764 63.937 7.412 62.254 0.00 0.00 WT4 +ATOM 31799 OH2 TIP3W1824 21.760 54.318 18.009 0.00 0.00 WT4 +ATOM 31800 H1 TIP3W1824 20.899 54.024 17.710 0.00 0.00 WT4 +ATOM 31801 H2 TIP3W1824 22.263 53.511 18.121 0.00 0.00 WT4 +ATOM 31802 OH2 TIP3W2167 29.613 53.276 4.726 0.00 0.00 WT4 +ATOM 31803 H1 TIP3W2167 29.136 52.449 4.656 0.00 0.00 WT4 +ATOM 31804 H2 TIP3W2167 30.252 53.245 4.013 0.00 0.00 WT4 +ATOM 31805 OH2 TIP3W2227 1.528 42.309 59.512 0.00 0.00 WT4 +ATOM 31806 H1 TIP3W2227 1.123 42.285 58.645 0.00 0.00 WT4 +ATOM 31807 H2 TIP3W2227 1.332 43.185 59.845 0.00 0.00 WT4 +ATOM 31808 OH2 TIP3W2244 39.473 18.474 42.107 0.00 0.00 WT4 +ATOM 31809 H1 TIP3W2244 39.788 19.257 42.559 0.00 0.00 WT4 +ATOM 31810 H2 TIP3W2244 39.549 17.775 42.757 0.00 0.00 WT4 +ATOM 31811 OH2 TIP3W2250 14.714 11.438 6.997 0.00 0.00 WT4 +ATOM 31812 H1 TIP3W2250 15.103 11.359 7.868 0.00 0.00 WT4 +ATOM 31813 H2 TIP3W2250 15.326 11.991 6.510 0.00 0.00 WT4 +ATOM 31814 OH2 TIP3W2607 56.807 8.360 46.166 0.00 0.00 WT4 +ATOM 31815 H1 TIP3W2607 56.210 7.655 45.915 0.00 0.00 WT4 +ATOM 31816 H2 TIP3W2607 56.306 8.888 46.787 0.00 0.00 WT4 +ATOM 31817 OH2 TIP3W2608 34.412 43.658 5.143 0.00 0.00 WT4 +ATOM 31818 H1 TIP3W2608 35.176 43.088 5.054 0.00 0.00 WT4 +ATOM 31819 H2 TIP3W2608 34.053 43.445 6.005 0.00 0.00 WT4 +ATOM 31820 OH2 TIP3W2643 42.096 61.375 34.419 0.00 0.00 WT4 +ATOM 31821 H1 TIP3W2643 42.887 61.424 33.882 0.00 0.00 WT4 +ATOM 31822 H2 TIP3W2643 41.434 61.848 33.914 0.00 0.00 WT4 +ATOM 31823 OH2 TIP3W3068 65.395 2.093 50.576 0.00 0.00 WT4 +ATOM 31824 H1 TIP3W3068 64.638 2.664 50.709 0.00 0.00 WT4 +ATOM 31825 H2 TIP3W3068 65.482 1.614 51.400 0.00 0.00 WT4 +ATOM 31826 OH2 TIP3W3085 67.628 0.897 42.501 0.00 0.00 WT4 +ATOM 31827 H1 TIP3W3085 68.079 1.697 42.231 0.00 0.00 WT4 +ATOM 31828 H2 TIP3W3085 68.331 0.306 42.772 0.00 0.00 WT4 +ATOM 31829 OH2 TIP3W3086 60.870 33.645 52.865 0.00 0.00 WT4 +ATOM 31830 H1 TIP3W3086 60.812 33.444 53.799 0.00 0.00 WT4 +ATOM 31831 H2 TIP3W3086 59.972 33.561 52.545 0.00 0.00 WT4 +ATOM 31832 OH2 TIP3W3533 30.232 12.560 49.899 0.00 0.00 WT4 +ATOM 31833 H1 TIP3W3533 31.015 12.971 49.533 0.00 0.00 WT4 +ATOM 31834 H2 TIP3W3533 30.190 11.703 49.473 0.00 0.00 WT4 +ATOM 31835 OH2 TIP3W3612 16.313 63.366 14.728 0.00 0.00 WT4 +ATOM 31836 H1 TIP3W3612 15.509 63.826 14.969 0.00 0.00 WT4 +ATOM 31837 H2 TIP3W3612 16.780 63.251 15.555 0.00 0.00 WT4 +ATOM 31838 OH2 TIP3W3986 55.646 44.996 65.376 0.00 0.00 WT4 +ATOM 31839 H1 TIP3W3986 55.040 44.691 66.051 0.00 0.00 WT4 +ATOM 31840 H2 TIP3W3986 56.460 44.525 65.552 0.00 0.00 WT4 +ATOM 31841 OH2 TIP3W4414 2.440 1.721 62.050 0.00 0.00 WT4 +ATOM 31842 H1 TIP3W4414 2.413 1.608 63.000 0.00 0.00 WT4 +ATOM 31843 H2 TIP3W4414 1.886 1.018 61.710 0.00 0.00 WT4 +ATOM 31844 OH2 TIP3W4455 36.363 62.664 27.183 0.00 0.00 WT4 +ATOM 31845 H1 TIP3W4455 36.345 63.120 26.341 0.00 0.00 WT4 +ATOM 31846 H2 TIP3W4455 36.944 63.194 27.729 0.00 0.00 WT4 +ATOM 31847 OH2 TIP3W4477 11.567 16.478 7.737 0.00 0.00 WT4 +ATOM 31848 H1 TIP3W4477 11.757 17.213 7.154 0.00 0.00 WT4 +ATOM 31849 H2 TIP3W4477 11.964 16.726 8.572 0.00 0.00 WT4 +ATOM 31850 OH2 TIP3W4808 66.251 52.460 66.691 0.00 0.00 WT4 +ATOM 31851 H1 TIP3W4808 65.986 52.493 65.771 0.00 0.00 WT4 +ATOM 31852 H2 TIP3W4808 66.263 53.376 66.969 0.00 0.00 WT4 +ATOM 31853 OH2 TIP3W4809 47.335 50.513 56.984 0.00 0.00 WT4 +ATOM 31854 H1 TIP3W4809 46.568 50.772 57.495 0.00 0.00 WT4 +ATOM 31855 H2 TIP3W4809 47.016 50.460 56.083 0.00 0.00 WT4 +ATOM 31856 OH2 TIP3W4834 36.071 31.262 51.109 0.00 0.00 WT4 +ATOM 31857 H1 TIP3W4834 36.637 30.630 51.552 0.00 0.00 WT4 +ATOM 31858 H2 TIP3W4834 35.493 30.727 50.565 0.00 0.00 WT4 +ATOM 31859 OH2 TIP3W4836 61.056 19.930 3.400 0.00 0.00 WT4 +ATOM 31860 H1 TIP3W4836 61.474 19.852 2.543 0.00 0.00 WT4 +ATOM 31861 H2 TIP3W4836 61.546 20.621 3.844 0.00 0.00 WT4 +ATOM 31862 OH2 TIP3W4853 56.559 66.869 9.413 0.00 0.00 WT4 +ATOM 31863 H1 TIP3W4853 55.908 67.541 9.209 0.00 0.00 WT4 +ATOM 31864 H2 TIP3W4853 57.173 66.899 8.680 0.00 0.00 WT4 +ATOM 31865 OH2 TIP3W4937 46.506 59.768 55.623 0.00 0.00 WT4 +ATOM 31866 H1 TIP3W4937 45.773 59.159 55.714 0.00 0.00 WT4 +ATOM 31867 H2 TIP3W4937 46.836 59.616 54.738 0.00 0.00 WT4 +ATOM 31868 OH2 TIP3W5193 14.351 60.374 57.504 0.00 0.00 WT4 +ATOM 31869 H1 TIP3W5193 13.525 60.155 57.936 0.00 0.00 WT4 +ATOM 31870 H2 TIP3W5193 14.159 61.174 57.014 0.00 0.00 WT4 +ATOM 31871 OH2 TIP3W5319 56.628 69.000 27.646 0.00 0.00 WT4 +ATOM 31872 H1 TIP3W5319 55.908 69.565 27.364 0.00 0.00 WT4 +ATOM 31873 H2 TIP3W5319 57.416 69.435 27.318 0.00 0.00 WT4 +ATOM 31874 OH2 TIP3W5332 57.924 22.056 29.166 0.00 0.00 WT4 +ATOM 31875 H1 TIP3W5332 57.676 21.412 29.829 0.00 0.00 WT4 +ATOM 31876 H2 TIP3W5332 57.092 22.379 28.822 0.00 0.00 WT4 +ATOM 31877 OH2 TIP3W5355 38.863 15.919 63.533 0.00 0.00 WT4 +ATOM 31878 H1 TIP3W5355 39.079 16.646 62.949 0.00 0.00 WT4 +ATOM 31879 H2 TIP3W5355 38.560 16.339 64.337 0.00 0.00 WT4 +ATOM 31880 OH2 TIP3W5356 42.556 2.846 36.383 0.00 0.00 WT4 +ATOM 31881 H1 TIP3W5356 43.052 3.014 37.184 0.00 0.00 WT4 +ATOM 31882 H2 TIP3W5356 41.648 3.036 36.619 0.00 0.00 WT4 +ATOM 31883 OH2 TIP3W5650 68.216 44.403 16.054 0.00 0.00 WT4 +ATOM 31884 H1 TIP3W5650 67.559 44.579 16.728 0.00 0.00 WT4 +ATOM 31885 H2 TIP3W5650 68.519 45.270 15.783 0.00 0.00 WT4 +ATOM 31886 OH2 TIP3W5669 17.460 34.593 50.213 0.00 0.00 WT4 +ATOM 31887 H1 TIP3W5669 16.824 34.995 50.804 0.00 0.00 WT4 +ATOM 31888 H2 TIP3W5669 17.273 34.982 49.359 0.00 0.00 WT4 +ATOM 31889 OH2 TIP3W6091 59.166 2.150 23.269 0.00 0.00 WT4 +ATOM 31890 H1 TIP3W6091 59.745 2.884 23.472 0.00 0.00 WT4 +ATOM 31891 H2 TIP3W6091 58.701 2.423 22.478 0.00 0.00 WT4 +ATOM 31892 OH2 TIP3W6110 17.696 36.312 10.570 0.00 0.00 WT4 +ATOM 31893 H1 TIP3W6110 17.554 35.637 11.233 0.00 0.00 WT4 +ATOM 31894 H2 TIP3W6110 18.387 36.866 10.934 0.00 0.00 WT4 +ATOM 31895 OH2 TIP3W6158 23.678 12.767 61.350 0.00 0.00 WT4 +ATOM 31896 H1 TIP3W6158 23.925 12.480 62.230 0.00 0.00 WT4 +ATOM 31897 H2 TIP3W6158 23.050 13.475 61.497 0.00 0.00 WT4 +ATOM 31898 OH2 TIP3W6174 34.304 54.138 2.300 0.00 0.00 WT4 +ATOM 31899 H1 TIP3W6174 33.531 53.584 2.191 0.00 0.00 WT4 +ATOM 31900 H2 TIP3W6174 34.825 53.694 2.969 0.00 0.00 WT4 +ATOM 31901 OH2 TIP3W6177 40.559 46.856 27.357 0.00 0.00 WT4 +ATOM 31902 H1 TIP3W6177 40.861 47.707 27.041 0.00 0.00 WT4 +ATOM 31903 H2 TIP3W6177 41.303 46.270 27.219 0.00 0.00 WT4 +ATOM 31904 OH2 TIP3W6215 70.661 41.793 7.884 0.00 0.00 WT4 +ATOM 31905 H1 TIP3W6215 70.085 42.462 8.255 0.00 0.00 WT4 +ATOM 31906 H2 TIP3W6215 71.080 41.390 8.645 0.00 0.00 WT4 +ATOM 31907 OH2 TIP3W6216 65.895 30.416 20.687 0.00 0.00 WT4 +ATOM 31908 H1 TIP3W6216 65.983 31.311 20.357 0.00 0.00 WT4 +ATOM 31909 H2 TIP3W6216 66.617 30.318 21.307 0.00 0.00 WT4 +ATOM 31910 OH2 TIP3W6219 70.896 16.163 24.819 0.00 0.00 WT4 +ATOM 31911 H1 TIP3W6219 70.041 16.307 25.226 0.00 0.00 WT4 +ATOM 31912 H2 TIP3W6219 70.985 15.211 24.778 0.00 0.00 WT4 +ATOM 31913 OH2 TIP3W6615 42.954 33.082 1.373 0.00 0.00 WT4 +ATOM 31914 H1 TIP3W6615 42.474 32.365 1.786 0.00 0.00 WT4 +ATOM 31915 H2 TIP3W6615 42.378 33.842 1.468 0.00 0.00 WT4 +ATOM 31916 OH2 TIP3W6639 36.589 36.632 7.281 0.00 0.00 WT4 +ATOM 31917 H1 TIP3W6639 36.040 36.906 8.017 0.00 0.00 WT4 +ATOM 31918 H2 TIP3W6639 37.400 36.327 7.687 0.00 0.00 WT4 +ATOM 31919 OH2 TIP3W6659 18.451 68.000 20.207 0.00 0.00 WT4 +ATOM 31920 H1 TIP3W6659 18.585 68.151 21.143 0.00 0.00 WT4 +ATOM 31921 H2 TIP3W6659 18.926 68.711 19.778 0.00 0.00 WT4 +ATOM 31922 OH2 TIP3W7017 65.693 41.327 11.653 0.00 0.00 WT4 +ATOM 31923 H1 TIP3W7017 66.090 41.435 12.517 0.00 0.00 WT4 +ATOM 31924 H2 TIP3W7017 64.797 41.649 11.758 0.00 0.00 WT4 +ATOM 31925 OH2 TIP3W7076 10.610 8.230 58.058 0.00 0.00 WT4 +ATOM 31926 H1 TIP3W7076 11.005 8.677 58.806 0.00 0.00 WT4 +ATOM 31927 H2 TIP3W7076 10.616 8.882 57.358 0.00 0.00 WT4 +ATOM 31928 OH2 TIP3W7100 59.257 64.392 51.277 0.00 0.00 WT4 +ATOM 31929 H1 TIP3W7100 60.188 64.495 51.082 0.00 0.00 WT4 +ATOM 31930 H2 TIP3W7100 59.166 64.696 52.180 0.00 0.00 WT4 +ATOM 31931 OH2 TIP3W7439 59.226 15.290 43.214 0.00 0.00 WT4 +ATOM 31932 H1 TIP3W7439 59.124 16.129 42.763 0.00 0.00 WT4 +ATOM 31933 H2 TIP3W7439 59.771 15.490 43.974 0.00 0.00 WT4 +ATOM 31934 OH2 TIP3W7479 69.476 2.437 37.859 0.00 0.00 WT4 +ATOM 31935 H1 TIP3W7479 70.320 2.112 38.174 0.00 0.00 WT4 +ATOM 31936 H2 TIP3W7479 69.411 2.106 36.963 0.00 0.00 WT4 +ATOM 31937 OH2 TIP3W7602 3.097 29.463 1.880 0.00 0.00 WT4 +ATOM 31938 H1 TIP3W7602 3.379 30.120 2.516 0.00 0.00 WT4 +ATOM 31939 H2 TIP3W7602 3.228 28.626 2.326 0.00 0.00 WT4 +ATOM 31940 OH2 TIP3W7872 62.347 40.181 51.671 0.00 0.00 WT4 +ATOM 31941 H1 TIP3W7872 62.489 40.297 50.732 0.00 0.00 WT4 +ATOM 31942 H2 TIP3W7872 61.726 40.870 51.907 0.00 0.00 WT4 +ATOM 31943 OH2 TIP3W7933 11.199 5.294 9.735 0.00 0.00 WT4 +ATOM 31944 H1 TIP3W7933 11.928 5.845 10.019 0.00 0.00 WT4 +ATOM 31945 H2 TIP3W7933 10.995 5.602 8.852 0.00 0.00 WT4 +ATOM 31946 OH2 TIP3W7938 46.953 17.960 21.081 0.00 0.00 WT4 +ATOM 31947 H1 TIP3W7938 47.734 17.662 20.615 0.00 0.00 WT4 +ATOM 31948 H2 TIP3W7938 47.166 17.840 22.007 0.00 0.00 WT4 +ATOM 31949 OH2 TIP3W8047 32.494 68.781 43.801 0.00 0.00 WT4 +ATOM 31950 H1 TIP3W8047 31.567 68.788 44.037 0.00 0.00 WT4 +ATOM 31951 H2 TIP3W8047 32.503 68.948 42.858 0.00 0.00 WT4 +ATOM 31952 OH2 TIP3W8319 21.816 24.334 22.371 0.00 0.00 WT4 +ATOM 31953 H1 TIP3W8319 21.781 23.762 21.604 0.00 0.00 WT4 +ATOM 31954 H2 TIP3W8319 20.984 24.807 22.355 0.00 0.00 WT4 +ATOM 31955 OH2 TIP3W8425 29.994 24.079 69.728 0.00 0.00 WT4 +ATOM 31956 H1 TIP3W8425 30.646 23.962 69.036 0.00 0.00 WT4 +ATOM 31957 H2 TIP3W8425 30.357 24.769 70.284 0.00 0.00 WT4 +ATOM 31958 OH2 TIP3W8447 27.760 16.756 7.294 0.00 0.00 WT4 +ATOM 31959 H1 TIP3W8447 27.565 17.512 7.848 0.00 0.00 WT4 +ATOM 31960 H2 TIP3W8447 26.903 16.398 7.065 0.00 0.00 WT4 +ATOM 31961 OH2 TIP3W8823 37.275 34.424 4.596 0.00 0.00 WT4 +ATOM 31962 H1 TIP3W8823 36.403 34.066 4.429 0.00 0.00 WT4 +ATOM 31963 H2 TIP3W8823 37.345 35.171 4.001 0.00 0.00 WT4 +ATOM 31964 OH2 TIP3W8843 44.221 21.346 34.332 0.00 0.00 WT4 +ATOM 31965 H1 TIP3W8843 44.888 21.841 33.856 0.00 0.00 WT4 +ATOM 31966 H2 TIP3W8843 43.539 21.176 33.682 0.00 0.00 WT4 +ATOM 31967 OH2 TIP3W8863 4.013 18.467 28.229 0.00 0.00 WT4 +ATOM 31968 H1 TIP3W8863 4.306 17.624 27.883 0.00 0.00 WT4 +ATOM 31969 H2 TIP3W8863 3.470 18.837 27.533 0.00 0.00 WT4 +ATOM 31970 OH2 TIP3W8903 65.965 40.940 3.284 0.00 0.00 WT4 +ATOM 31971 H1 TIP3W8903 65.050 41.134 3.489 0.00 0.00 WT4 +ATOM 31972 H2 TIP3W8903 66.146 41.447 2.493 0.00 0.00 WT4 +ATOM 31973 OH2 TIP3W8925 32.225 15.257 58.807 0.00 0.00 WT4 +ATOM 31974 H1 TIP3W8925 32.453 15.376 57.885 0.00 0.00 WT4 +ATOM 31975 H2 TIP3W8925 32.996 15.564 59.286 0.00 0.00 WT4 +ATOM 31976 OH2 TIP3W9226 15.665 35.996 51.819 0.00 0.00 WT4 +ATOM 31977 H1 TIP3W9226 15.406 36.883 51.569 0.00 0.00 WT4 +ATOM 31978 H2 TIP3W9226 14.989 35.433 51.442 0.00 0.00 WT4 +ATOM 31979 OH2 TIP3W 2 25.097 45.231 26.546 0.00 0.00 WT5 +ATOM 31980 H1 TIP3W 2 25.584 44.837 25.823 0.00 0.00 WT5 +ATOM 31981 H2 TIP3W 2 25.453 46.117 26.620 0.00 0.00 WT5 +ATOM 31982 OH2 TIP3W 5 9.374 14.712 0.210 0.00 0.00 WT5 +ATOM 31983 H1 TIP3W 5 9.048 13.822 0.341 0.00 0.00 WT5 +ATOM 31984 H2 TIP3W 5 9.167 15.167 1.026 0.00 0.00 WT5 +ATOM 31985 OH2 TIP3W 8 23.122 6.667 16.120 0.00 0.00 WT5 +ATOM 31986 H1 TIP3W 8 22.773 6.563 17.005 0.00 0.00 WT5 +ATOM 31987 H2 TIP3W 8 23.135 7.614 15.977 0.00 0.00 WT5 +ATOM 31988 OH2 TIP3W 14 51.736 63.302 36.775 0.00 0.00 WT5 +ATOM 31989 H1 TIP3W 14 51.697 63.184 35.826 0.00 0.00 WT5 +ATOM 31990 H2 TIP3W 14 50.866 63.048 37.084 0.00 0.00 WT5 +ATOM 31991 OH2 TIP3W 15 64.059 55.843 41.959 0.00 0.00 WT5 +ATOM 31992 H1 TIP3W 15 63.621 55.392 41.237 0.00 0.00 WT5 +ATOM 31993 H2 TIP3W 15 63.574 56.663 42.059 0.00 0.00 WT5 +ATOM 31994 OH2 TIP3W 19 2.275 29.463 25.240 0.00 0.00 WT5 +ATOM 31995 H1 TIP3W 19 2.504 28.551 25.417 0.00 0.00 WT5 +ATOM 31996 H2 TIP3W 19 1.703 29.422 24.474 0.00 0.00 WT5 +ATOM 31997 OH2 TIP3W 21 12.238 54.470 10.803 0.00 0.00 WT5 +ATOM 31998 H1 TIP3W 21 12.529 54.395 11.712 0.00 0.00 WT5 +ATOM 31999 H2 TIP3W 21 11.505 53.858 10.735 0.00 0.00 WT5 +ATOM 32000 OH2 TIP3W 40 57.790 59.678 24.051 0.00 0.00 WT5 +ATOM 32001 H1 TIP3W 40 58.543 59.138 24.290 0.00 0.00 WT5 +ATOM 32002 H2 TIP3W 40 57.771 60.370 24.712 0.00 0.00 WT5 +ATOM 32003 OH2 TIP3W 42 47.545 48.067 49.239 0.00 0.00 WT5 +ATOM 32004 H1 TIP3W 42 47.888 47.715 48.418 0.00 0.00 WT5 +ATOM 32005 H2 TIP3W 42 48.312 48.424 49.687 0.00 0.00 WT5 +ATOM 32006 OH2 TIP3W 44 18.121 7.670 5.699 0.00 0.00 WT5 +ATOM 32007 H1 TIP3W 44 17.473 7.567 6.396 0.00 0.00 WT5 +ATOM 32008 H2 TIP3W 44 17.699 8.246 5.062 0.00 0.00 WT5 +ATOM 32009 OH2 TIP3W 48 26.336 7.075 53.783 0.00 0.00 WT5 +ATOM 32010 H1 TIP3W 48 25.425 7.333 53.644 0.00 0.00 WT5 +ATOM 32011 H2 TIP3W 48 26.733 7.825 54.226 0.00 0.00 WT5 +ATOM 32012 OH2 TIP3W 52 54.873 65.595 46.677 0.00 0.00 WT5 +ATOM 32013 H1 TIP3W 52 54.916 66.084 47.499 0.00 0.00 WT5 +ATOM 32014 H2 TIP3W 52 54.290 64.860 46.865 0.00 0.00 WT5 +ATOM 32015 OH2 TIP3W 53 59.747 61.891 30.554 0.00 0.00 WT5 +ATOM 32016 H1 TIP3W 53 60.080 62.687 30.966 0.00 0.00 WT5 +ATOM 32017 H2 TIP3W 53 60.397 61.676 29.885 0.00 0.00 WT5 +ATOM 32018 OH2 TIP3W 55 37.567 33.928 63.613 0.00 0.00 WT5 +ATOM 32019 H1 TIP3W 55 38.245 34.358 64.134 0.00 0.00 WT5 +ATOM 32020 H2 TIP3W 55 36.921 34.615 63.446 0.00 0.00 WT5 +ATOM 32021 OH2 TIP3W 61 61.852 68.152 32.716 0.00 0.00 WT5 +ATOM 32022 H1 TIP3W 61 61.587 68.276 31.805 0.00 0.00 WT5 +ATOM 32023 H2 TIP3W 61 61.243 68.692 33.219 0.00 0.00 WT5 +ATOM 32024 OH2 TIP3W 65 39.107 45.612 25.398 0.00 0.00 WT5 +ATOM 32025 H1 TIP3W 65 39.523 46.046 26.143 0.00 0.00 WT5 +ATOM 32026 H2 TIP3W 65 38.855 44.751 25.731 0.00 0.00 WT5 +ATOM 32027 OH2 TIP3W 67 18.621 23.503 31.329 0.00 0.00 WT5 +ATOM 32028 H1 TIP3W 67 18.496 24.005 32.134 0.00 0.00 WT5 +ATOM 32029 H2 TIP3W 67 17.817 22.992 31.238 0.00 0.00 WT5 +ATOM 32030 OH2 TIP3W 77 21.478 17.911 66.158 0.00 0.00 WT5 +ATOM 32031 H1 TIP3W 77 21.801 18.717 65.756 0.00 0.00 WT5 +ATOM 32032 H2 TIP3W 77 22.035 17.785 66.927 0.00 0.00 WT5 +ATOM 32033 OH2 TIP3W 78 62.680 22.515 24.583 0.00 0.00 WT5 +ATOM 32034 H1 TIP3W 78 62.045 23.104 24.993 0.00 0.00 WT5 +ATOM 32035 H2 TIP3W 78 63.358 22.395 25.248 0.00 0.00 WT5 +ATOM 32036 OH2 TIP3W 81 48.800 52.013 65.285 0.00 0.00 WT5 +ATOM 32037 H1 TIP3W 81 48.746 51.921 64.334 0.00 0.00 WT5 +ATOM 32038 H2 TIP3W 81 48.107 51.445 65.621 0.00 0.00 WT5 +ATOM 32039 OH2 TIP3W 87 70.220 14.906 68.074 0.00 0.00 WT5 +ATOM 32040 H1 TIP3W 87 69.600 15.635 68.080 0.00 0.00 WT5 +ATOM 32041 H2 TIP3W 87 69.706 14.151 68.360 0.00 0.00 WT5 +ATOM 32042 OH2 TIP3W 88 12.879 44.335 55.493 0.00 0.00 WT5 +ATOM 32043 H1 TIP3W 88 13.709 44.367 55.969 0.00 0.00 WT5 +ATOM 32044 H2 TIP3W 88 12.637 43.409 55.496 0.00 0.00 WT5 +ATOM 32045 OH2 TIP3W 89 16.609 9.720 4.673 0.00 0.00 WT5 +ATOM 32046 H1 TIP3W 89 16.269 9.885 3.794 0.00 0.00 WT5 +ATOM 32047 H2 TIP3W 89 15.829 9.638 5.222 0.00 0.00 WT5 +ATOM 32048 OH2 TIP3W 94 18.635 6.930 22.720 0.00 0.00 WT5 +ATOM 32049 H1 TIP3W 94 19.390 6.504 23.127 0.00 0.00 WT5 +ATOM 32050 H2 TIP3W 94 18.740 6.762 21.784 0.00 0.00 WT5 +ATOM 32051 OH2 TIP3W 95 54.378 57.754 32.039 0.00 0.00 WT5 +ATOM 32052 H1 TIP3W 95 55.098 57.179 32.296 0.00 0.00 WT5 +ATOM 32053 H2 TIP3W 95 53.708 57.162 31.698 0.00 0.00 WT5 +ATOM 32054 OH2 TIP3W 103 31.941 63.395 15.144 0.00 0.00 WT5 +ATOM 32055 H1 TIP3W 103 31.473 63.199 15.956 0.00 0.00 WT5 +ATOM 32056 H2 TIP3W 103 31.806 62.622 14.596 0.00 0.00 WT5 +ATOM 32057 OH2 TIP3W 105 66.504 52.596 29.002 0.00 0.00 WT5 +ATOM 32058 H1 TIP3W 105 66.360 52.839 29.917 0.00 0.00 WT5 +ATOM 32059 H2 TIP3W 105 66.734 51.668 29.033 0.00 0.00 WT5 +ATOM 32060 OH2 TIP3W 108 50.455 61.476 42.906 0.00 0.00 WT5 +ATOM 32061 H1 TIP3W 108 49.511 61.632 42.926 0.00 0.00 WT5 +ATOM 32062 H2 TIP3W 108 50.837 62.268 43.286 0.00 0.00 WT5 +ATOM 32063 OH2 TIP3W 113 54.238 35.477 60.358 0.00 0.00 WT5 +ATOM 32064 H1 TIP3W 113 55.048 35.689 60.821 0.00 0.00 WT5 +ATOM 32065 H2 TIP3W 113 54.428 35.670 59.440 0.00 0.00 WT5 +ATOM 32066 OH2 TIP3W 115 38.909 47.763 61.890 0.00 0.00 WT5 +ATOM 32067 H1 TIP3W 115 39.298 47.174 62.537 0.00 0.00 WT5 +ATOM 32068 H2 TIP3W 115 39.512 48.505 61.848 0.00 0.00 WT5 +ATOM 32069 OH2 TIP3W 122 9.488 11.121 10.745 0.00 0.00 WT5 +ATOM 32070 H1 TIP3W 122 9.052 10.598 10.072 0.00 0.00 WT5 +ATOM 32071 H2 TIP3W 122 9.530 10.544 11.507 0.00 0.00 WT5 +ATOM 32072 OH2 TIP3W 128 64.628 13.277 17.801 0.00 0.00 WT5 +ATOM 32073 H1 TIP3W 128 65.561 13.464 17.901 0.00 0.00 WT5 +ATOM 32074 H2 TIP3W 128 64.564 12.325 17.883 0.00 0.00 WT5 +ATOM 32075 OH2 TIP3W 135 37.393 5.826 68.549 0.00 0.00 WT5 +ATOM 32076 H1 TIP3W 135 37.250 6.077 67.636 0.00 0.00 WT5 +ATOM 32077 H2 TIP3W 135 36.634 6.175 69.015 0.00 0.00 WT5 +ATOM 32078 OH2 TIP3W 137 67.199 10.942 13.393 0.00 0.00 WT5 +ATOM 32079 H1 TIP3W 137 67.397 11.240 12.505 0.00 0.00 WT5 +ATOM 32080 H2 TIP3W 137 66.336 10.534 13.322 0.00 0.00 WT5 +ATOM 32081 OH2 TIP3W 148 30.656 4.593 20.905 0.00 0.00 WT5 +ATOM 32082 H1 TIP3W 148 29.835 4.572 20.414 0.00 0.00 WT5 +ATOM 32083 H2 TIP3W 148 31.285 4.144 20.340 0.00 0.00 WT5 +ATOM 32084 OH2 TIP3W 149 4.340 54.932 24.871 0.00 0.00 WT5 +ATOM 32085 H1 TIP3W 149 3.479 54.686 25.209 0.00 0.00 WT5 +ATOM 32086 H2 TIP3W 149 4.960 54.532 25.482 0.00 0.00 WT5 +ATOM 32087 OH2 TIP3W 150 42.683 67.511 25.940 0.00 0.00 WT5 +ATOM 32088 H1 TIP3W 150 42.708 68.465 26.015 0.00 0.00 WT5 +ATOM 32089 H2 TIP3W 150 43.327 67.307 25.262 0.00 0.00 WT5 +ATOM 32090 OH2 TIP3W 153 23.123 4.305 24.174 0.00 0.00 WT5 +ATOM 32091 H1 TIP3W 153 23.529 4.242 23.310 0.00 0.00 WT5 +ATOM 32092 H2 TIP3W 153 22.520 3.562 24.211 0.00 0.00 WT5 +ATOM 32093 OH2 TIP3W 155 56.949 35.926 55.381 0.00 0.00 WT5 +ATOM 32094 H1 TIP3W 155 57.072 35.461 56.209 0.00 0.00 WT5 +ATOM 32095 H2 TIP3W 155 56.000 35.955 55.261 0.00 0.00 WT5 +ATOM 32096 OH2 TIP3W 165 42.702 41.513 1.996 0.00 0.00 WT5 +ATOM 32097 H1 TIP3W 165 43.252 40.744 1.850 0.00 0.00 WT5 +ATOM 32098 H2 TIP3W 165 41.811 41.167 2.039 0.00 0.00 WT5 +ATOM 32099 OH2 TIP3W 167 28.701 51.994 33.987 0.00 0.00 WT5 +ATOM 32100 H1 TIP3W 167 28.075 51.627 34.611 0.00 0.00 WT5 +ATOM 32101 H2 TIP3W 167 28.255 52.756 33.619 0.00 0.00 WT5 +ATOM 32102 OH2 TIP3W 174 52.480 69.724 42.390 0.00 0.00 WT5 +ATOM 32103 H1 TIP3W 174 51.782 70.162 41.903 0.00 0.00 WT5 +ATOM 32104 H2 TIP3W 174 52.028 69.068 42.920 0.00 0.00 WT5 +ATOM 32105 OH2 TIP3W 175 29.805 62.581 36.866 0.00 0.00 WT5 +ATOM 32106 H1 TIP3W 175 29.363 62.348 37.682 0.00 0.00 WT5 +ATOM 32107 H2 TIP3W 175 29.851 61.761 36.375 0.00 0.00 WT5 +ATOM 32108 OH2 TIP3W 177 12.541 69.388 16.388 0.00 0.00 WT5 +ATOM 32109 H1 TIP3W 177 11.716 69.538 16.850 0.00 0.00 WT5 +ATOM 32110 H2 TIP3W 177 12.283 69.250 15.476 0.00 0.00 WT5 +ATOM 32111 OH2 TIP3W 178 43.451 35.396 51.381 0.00 0.00 WT5 +ATOM 32112 H1 TIP3W 178 43.182 35.469 52.296 0.00 0.00 WT5 +ATOM 32113 H2 TIP3W 178 43.403 36.291 51.044 0.00 0.00 WT5 +ATOM 32114 OH2 TIP3W 191 22.005 49.522 43.266 0.00 0.00 WT5 +ATOM 32115 H1 TIP3W 191 22.055 50.477 43.308 0.00 0.00 WT5 +ATOM 32116 H2 TIP3W 191 22.251 49.230 44.144 0.00 0.00 WT5 +ATOM 32117 OH2 TIP3W 194 5.129 50.382 2.163 0.00 0.00 WT5 +ATOM 32118 H1 TIP3W 194 5.619 51.135 1.832 0.00 0.00 WT5 +ATOM 32119 H2 TIP3W 194 5.601 49.621 1.826 0.00 0.00 WT5 +ATOM 32120 OH2 TIP3W 195 10.894 57.912 46.537 0.00 0.00 WT5 +ATOM 32121 H1 TIP3W 195 10.978 57.048 46.134 0.00 0.00 WT5 +ATOM 32122 H2 TIP3W 195 9.962 58.119 46.468 0.00 0.00 WT5 +ATOM 32123 OH2 TIP3W 196 64.973 17.358 53.756 0.00 0.00 WT5 +ATOM 32124 H1 TIP3W 196 64.455 16.578 53.556 0.00 0.00 WT5 +ATOM 32125 H2 TIP3W 196 64.361 17.945 54.200 0.00 0.00 WT5 +ATOM 32126 OH2 TIP3W 198 57.933 64.661 64.087 0.00 0.00 WT5 +ATOM 32127 H1 TIP3W 198 58.301 64.327 64.906 0.00 0.00 WT5 +ATOM 32128 H2 TIP3W 198 57.082 65.020 64.336 0.00 0.00 WT5 +ATOM 32129 OH2 TIP3W 201 16.129 16.150 9.542 0.00 0.00 WT5 +ATOM 32130 H1 TIP3W 201 16.031 15.575 10.302 0.00 0.00 WT5 +ATOM 32131 H2 TIP3W 201 16.532 15.597 8.873 0.00 0.00 WT5 +ATOM 32132 OH2 TIP3W 205 69.514 65.001 13.042 0.00 0.00 WT5 +ATOM 32133 H1 TIP3W 205 68.584 65.040 13.266 0.00 0.00 WT5 +ATOM 32134 H2 TIP3W 205 69.798 65.915 13.035 0.00 0.00 WT5 +ATOM 32135 OH2 TIP3W 207 38.613 43.651 16.819 0.00 0.00 WT5 +ATOM 32136 H1 TIP3W 207 38.338 44.432 16.339 0.00 0.00 WT5 +ATOM 32137 H2 TIP3W 207 39.300 43.961 17.409 0.00 0.00 WT5 +ATOM 32138 OH2 TIP3W 213 52.848 23.999 69.678 0.00 0.00 WT5 +ATOM 32139 H1 TIP3W 213 53.768 23.748 69.593 0.00 0.00 WT5 +ATOM 32140 H2 TIP3W 213 52.632 23.815 70.592 0.00 0.00 WT5 +ATOM 32141 OH2 TIP3W 225 57.404 8.454 22.207 0.00 0.00 WT5 +ATOM 32142 H1 TIP3W 225 57.771 8.992 22.908 0.00 0.00 WT5 +ATOM 32143 H2 TIP3W 225 56.468 8.651 22.218 0.00 0.00 WT5 +ATOM 32144 OH2 TIP3W 227 54.237 58.873 62.595 0.00 0.00 WT5 +ATOM 32145 H1 TIP3W 227 54.863 58.628 61.913 0.00 0.00 WT5 +ATOM 32146 H2 TIP3W 227 54.780 59.194 63.315 0.00 0.00 WT5 +ATOM 32147 OH2 TIP3W 234 22.144 37.577 45.389 0.00 0.00 WT5 +ATOM 32148 H1 TIP3W 234 21.735 37.699 46.246 0.00 0.00 WT5 +ATOM 32149 H2 TIP3W 234 22.768 36.864 45.521 0.00 0.00 WT5 +ATOM 32150 OH2 TIP3W 237 28.422 69.279 46.291 0.00 0.00 WT5 +ATOM 32151 H1 TIP3W 237 28.413 68.449 46.768 0.00 0.00 WT5 +ATOM 32152 H2 TIP3W 237 28.122 69.054 45.411 0.00 0.00 WT5 +ATOM 32153 OH2 TIP3W 248 18.486 48.698 22.881 0.00 0.00 WT5 +ATOM 32154 H1 TIP3W 248 18.159 49.493 22.460 0.00 0.00 WT5 +ATOM 32155 H2 TIP3W 248 18.933 49.011 23.668 0.00 0.00 WT5 +ATOM 32156 OH2 TIP3W 250 57.450 2.833 25.506 0.00 0.00 WT5 +ATOM 32157 H1 TIP3W 250 58.287 2.675 25.941 0.00 0.00 WT5 +ATOM 32158 H2 TIP3W 250 57.583 2.523 24.610 0.00 0.00 WT5 +ATOM 32159 OH2 TIP3W 251 28.082 36.900 13.977 0.00 0.00 WT5 +ATOM 32160 H1 TIP3W 251 27.247 36.463 14.150 0.00 0.00 WT5 +ATOM 32161 H2 TIP3W 251 28.166 36.889 13.024 0.00 0.00 WT5 +ATOM 32162 OH2 TIP3W 261 53.007 67.688 60.407 0.00 0.00 WT5 +ATOM 32163 H1 TIP3W 261 53.193 68.271 59.671 0.00 0.00 WT5 +ATOM 32164 H2 TIP3W 261 53.816 67.681 60.918 0.00 0.00 WT5 +ATOM 32165 OH2 TIP3W 267 47.094 15.926 34.132 0.00 0.00 WT5 +ATOM 32166 H1 TIP3W 267 46.222 15.784 34.500 0.00 0.00 WT5 +ATOM 32167 H2 TIP3W 267 47.281 16.848 34.306 0.00 0.00 WT5 +ATOM 32168 OH2 TIP3W 268 27.004 58.996 32.660 0.00 0.00 WT5 +ATOM 32169 H1 TIP3W 268 26.149 59.348 32.410 0.00 0.00 WT5 +ATOM 32170 H2 TIP3W 268 27.075 59.180 33.596 0.00 0.00 WT5 +ATOM 32171 OH2 TIP3W 283 35.235 52.453 20.499 0.00 0.00 WT5 +ATOM 32172 H1 TIP3W 283 35.773 53.233 20.364 0.00 0.00 WT5 +ATOM 32173 H2 TIP3W 283 34.417 52.787 20.868 0.00 0.00 WT5 +ATOM 32174 OH2 TIP3W 285 67.970 25.647 41.803 0.00 0.00 WT5 +ATOM 32175 H1 TIP3W 285 67.705 25.238 42.627 0.00 0.00 WT5 +ATOM 32176 H2 TIP3W 285 67.536 26.500 41.809 0.00 0.00 WT5 +ATOM 32177 OH2 TIP3W 292 40.500 48.630 31.862 0.00 0.00 WT5 +ATOM 32178 H1 TIP3W 292 41.110 48.375 31.169 0.00 0.00 WT5 +ATOM 32179 H2 TIP3W 292 39.818 47.959 31.838 0.00 0.00 WT5 +ATOM 32180 OH2 TIP3W 303 1.307 27.522 28.888 0.00 0.00 WT5 +ATOM 32181 H1 TIP3W 303 1.812 26.873 29.377 0.00 0.00 WT5 +ATOM 32182 H2 TIP3W 303 0.672 27.859 29.520 0.00 0.00 WT5 +ATOM 32183 OH2 TIP3W 306 8.099 62.433 37.883 0.00 0.00 WT5 +ATOM 32184 H1 TIP3W 306 8.557 63.268 37.785 0.00 0.00 WT5 +ATOM 32185 H2 TIP3W 306 8.719 61.780 37.559 0.00 0.00 WT5 +ATOM 32186 OH2 TIP3W 307 11.535 41.374 18.870 0.00 0.00 WT5 +ATOM 32187 H1 TIP3W 307 12.302 40.980 19.286 0.00 0.00 WT5 +ATOM 32188 H2 TIP3W 307 10.794 41.066 19.391 0.00 0.00 WT5 +ATOM 32189 OH2 TIP3W 309 64.033 12.040 6.786 0.00 0.00 WT5 +ATOM 32190 H1 TIP3W 309 64.170 11.093 6.750 0.00 0.00 WT5 +ATOM 32191 H2 TIP3W 309 63.197 12.144 7.241 0.00 0.00 WT5 +ATOM 32192 OH2 TIP3W 311 35.314 53.176 32.775 0.00 0.00 WT5 +ATOM 32193 H1 TIP3W 311 34.506 53.270 32.271 0.00 0.00 WT5 +ATOM 32194 H2 TIP3W 311 35.133 53.620 33.603 0.00 0.00 WT5 +ATOM 32195 OH2 TIP3W 313 23.884 63.292 16.001 0.00 0.00 WT5 +ATOM 32196 H1 TIP3W 313 24.132 63.442 16.913 0.00 0.00 WT5 +ATOM 32197 H2 TIP3W 313 23.828 64.169 15.620 0.00 0.00 WT5 +ATOM 32198 OH2 TIP3W 314 23.424 63.913 37.175 0.00 0.00 WT5 +ATOM 32199 H1 TIP3W 314 23.571 62.988 37.370 0.00 0.00 WT5 +ATOM 32200 H2 TIP3W 314 23.242 64.312 38.026 0.00 0.00 WT5 +ATOM 32201 OH2 TIP3W 323 33.890 20.355 51.543 0.00 0.00 WT5 +ATOM 32202 H1 TIP3W 323 34.123 19.487 51.872 0.00 0.00 WT5 +ATOM 32203 H2 TIP3W 323 34.405 20.455 50.743 0.00 0.00 WT5 +ATOM 32204 OH2 TIP3W 325 6.427 70.713 51.272 0.00 0.00 WT5 +ATOM 32205 H1 TIP3W 325 6.371 69.936 50.716 0.00 0.00 WT5 +ATOM 32206 H2 TIP3W 325 7.146 71.223 50.900 0.00 0.00 WT5 +ATOM 32207 OH2 TIP3W 326 17.528 28.514 45.047 0.00 0.00 WT5 +ATOM 32208 H1 TIP3W 326 18.219 27.855 44.979 0.00 0.00 WT5 +ATOM 32209 H2 TIP3W 326 17.951 29.333 44.790 0.00 0.00 WT5 +ATOM 32210 OH2 TIP3W 327 27.198 27.180 18.739 0.00 0.00 WT5 +ATOM 32211 H1 TIP3W 327 27.728 27.698 19.345 0.00 0.00 WT5 +ATOM 32212 H2 TIP3W 327 27.789 26.978 18.014 0.00 0.00 WT5 +ATOM 32213 OH2 TIP3W 328 18.959 67.736 56.748 0.00 0.00 WT5 +ATOM 32214 H1 TIP3W 328 19.205 66.906 57.155 0.00 0.00 WT5 +ATOM 32215 H2 TIP3W 328 18.657 68.280 57.475 0.00 0.00 WT5 +ATOM 32216 OH2 TIP3W 329 49.103 38.889 44.832 0.00 0.00 WT5 +ATOM 32217 H1 TIP3W 329 48.646 39.298 44.097 0.00 0.00 WT5 +ATOM 32218 H2 TIP3W 329 48.502 38.211 45.140 0.00 0.00 WT5 +ATOM 32219 OH2 TIP3W 336 64.574 50.952 37.584 0.00 0.00 WT5 +ATOM 32220 H1 TIP3W 336 64.836 51.316 36.739 0.00 0.00 WT5 +ATOM 32221 H2 TIP3W 336 64.511 50.009 37.430 0.00 0.00 WT5 +ATOM 32222 OH2 TIP3W 338 58.492 29.960 60.141 0.00 0.00 WT5 +ATOM 32223 H1 TIP3W 338 58.991 30.158 59.349 0.00 0.00 WT5 +ATOM 32224 H2 TIP3W 338 58.314 30.815 60.533 0.00 0.00 WT5 +ATOM 32225 OH2 TIP3W 344 7.230 36.088 68.246 0.00 0.00 WT5 +ATOM 32226 H1 TIP3W 344 6.348 36.415 68.422 0.00 0.00 WT5 +ATOM 32227 H2 TIP3W 344 7.714 36.258 69.054 0.00 0.00 WT5 +ATOM 32228 OH2 TIP3W 347 8.348 17.451 61.096 0.00 0.00 WT5 +ATOM 32229 H1 TIP3W 347 8.305 17.116 60.200 0.00 0.00 WT5 +ATOM 32230 H2 TIP3W 347 7.743 16.897 61.589 0.00 0.00 WT5 +ATOM 32231 OH2 TIP3W 349 32.551 62.598 3.937 0.00 0.00 WT5 +ATOM 32232 H1 TIP3W 349 31.809 63.189 3.810 0.00 0.00 WT5 +ATOM 32233 H2 TIP3W 349 32.524 62.376 4.868 0.00 0.00 WT5 +ATOM 32234 OH2 TIP3W 352 36.884 65.736 18.787 0.00 0.00 WT5 +ATOM 32235 H1 TIP3W 352 35.982 65.751 19.107 0.00 0.00 WT5 +ATOM 32236 H2 TIP3W 352 36.924 64.965 18.221 0.00 0.00 WT5 +ATOM 32237 OH2 TIP3W 359 10.482 13.412 43.052 0.00 0.00 WT5 +ATOM 32238 H1 TIP3W 359 10.086 14.249 42.809 0.00 0.00 WT5 +ATOM 32239 H2 TIP3W 359 11.398 13.495 42.789 0.00 0.00 WT5 +ATOM 32240 OH2 TIP3W 368 38.375 18.714 19.698 0.00 0.00 WT5 +ATOM 32241 H1 TIP3W 368 39.332 18.732 19.710 0.00 0.00 WT5 +ATOM 32242 H2 TIP3W 368 38.147 17.828 19.979 0.00 0.00 WT5 +ATOM 32243 OH2 TIP3W 369 64.894 20.890 30.107 0.00 0.00 WT5 +ATOM 32244 H1 TIP3W 369 65.355 21.644 30.473 0.00 0.00 WT5 +ATOM 32245 H2 TIP3W 369 65.521 20.170 30.174 0.00 0.00 WT5 +ATOM 32246 OH2 TIP3W 371 2.704 1.296 67.122 0.00 0.00 WT5 +ATOM 32247 H1 TIP3W 371 3.496 0.876 66.785 0.00 0.00 WT5 +ATOM 32248 H2 TIP3W 371 2.689 1.068 68.051 0.00 0.00 WT5 +ATOM 32249 OH2 TIP3W 372 35.299 24.275 21.306 0.00 0.00 WT5 +ATOM 32250 H1 TIP3W 372 34.676 24.984 21.144 0.00 0.00 WT5 +ATOM 32251 H2 TIP3W 372 35.307 23.772 20.492 0.00 0.00 WT5 +ATOM 32252 OH2 TIP3W 379 14.203 17.588 59.194 0.00 0.00 WT5 +ATOM 32253 H1 TIP3W 379 14.096 17.387 60.124 0.00 0.00 WT5 +ATOM 32254 H2 TIP3W 379 13.612 16.982 58.748 0.00 0.00 WT5 +ATOM 32255 OH2 TIP3W 384 43.646 59.605 31.131 0.00 0.00 WT5 +ATOM 32256 H1 TIP3W 384 44.507 59.924 30.860 0.00 0.00 WT5 +ATOM 32257 H2 TIP3W 384 43.541 58.775 30.667 0.00 0.00 WT5 +ATOM 32258 OH2 TIP3W 389 10.402 56.720 67.823 0.00 0.00 WT5 +ATOM 32259 H1 TIP3W 389 10.362 56.665 68.778 0.00 0.00 WT5 +ATOM 32260 H2 TIP3W 389 9.496 56.597 67.537 0.00 0.00 WT5 +ATOM 32261 OH2 TIP3W 390 46.027 10.649 45.881 0.00 0.00 WT5 +ATOM 32262 H1 TIP3W 390 45.872 11.085 45.043 0.00 0.00 WT5 +ATOM 32263 H2 TIP3W 390 45.679 9.765 45.760 0.00 0.00 WT5 +ATOM 32264 OH2 TIP3W 391 37.413 5.327 47.746 0.00 0.00 WT5 +ATOM 32265 H1 TIP3W 391 37.831 5.660 48.540 0.00 0.00 WT5 +ATOM 32266 H2 TIP3W 391 36.898 4.577 48.043 0.00 0.00 WT5 +ATOM 32267 OH2 TIP3W 399 4.879 38.744 20.860 0.00 0.00 WT5 +ATOM 32268 H1 TIP3W 399 5.226 37.853 20.819 0.00 0.00 WT5 +ATOM 32269 H2 TIP3W 399 5.346 39.215 20.169 0.00 0.00 WT5 +ATOM 32270 OH2 TIP3W 400 67.482 21.175 4.958 0.00 0.00 WT5 +ATOM 32271 H1 TIP3W 400 67.573 20.462 4.327 0.00 0.00 WT5 +ATOM 32272 H2 TIP3W 400 68.366 21.529 5.050 0.00 0.00 WT5 +ATOM 32273 OH2 TIP3W 401 24.647 53.372 22.348 0.00 0.00 WT5 +ATOM 32274 H1 TIP3W 401 23.960 53.810 21.846 0.00 0.00 WT5 +ATOM 32275 H2 TIP3W 401 24.302 53.330 23.240 0.00 0.00 WT5 +ATOM 32276 OH2 TIP3W 409 43.379 58.795 46.173 0.00 0.00 WT5 +ATOM 32277 H1 TIP3W 409 42.479 58.699 46.485 0.00 0.00 WT5 +ATOM 32278 H2 TIP3W 409 43.288 59.052 45.255 0.00 0.00 WT5 +ATOM 32279 OH2 TIP3W 417 1.197 55.122 40.081 0.00 0.00 WT5 +ATOM 32280 H1 TIP3W 417 1.511 54.358 39.597 0.00 0.00 WT5 +ATOM 32281 H2 TIP3W 417 1.675 55.859 39.702 0.00 0.00 WT5 +ATOM 32282 OH2 TIP3W 418 43.938 49.307 66.852 0.00 0.00 WT5 +ATOM 32283 H1 TIP3W 418 44.296 50.063 66.387 0.00 0.00 WT5 +ATOM 32284 H2 TIP3W 418 44.629 49.053 67.464 0.00 0.00 WT5 +ATOM 32285 OH2 TIP3W 419 67.790 1.029 24.373 0.00 0.00 WT5 +ATOM 32286 H1 TIP3W 419 67.894 0.679 25.258 0.00 0.00 WT5 +ATOM 32287 H2 TIP3W 419 66.844 1.035 24.228 0.00 0.00 WT5 +ATOM 32288 OH2 TIP3W 422 48.413 12.560 34.132 0.00 0.00 WT5 +ATOM 32289 H1 TIP3W 422 48.062 11.764 33.732 0.00 0.00 WT5 +ATOM 32290 H2 TIP3W 422 48.869 12.254 34.916 0.00 0.00 WT5 +ATOM 32291 OH2 TIP3W 425 59.305 0.505 14.761 0.00 0.00 WT5 +ATOM 32292 H1 TIP3W 425 60.218 0.234 14.857 0.00 0.00 WT5 +ATOM 32293 H2 TIP3W 425 59.017 0.091 13.947 0.00 0.00 WT5 +ATOM 32294 OH2 TIP3W 427 43.354 62.703 42.548 0.00 0.00 WT5 +ATOM 32295 H1 TIP3W 427 43.815 63.468 42.891 0.00 0.00 WT5 +ATOM 32296 H2 TIP3W 427 43.804 61.955 42.942 0.00 0.00 WT5 +ATOM 32297 OH2 TIP3W 431 38.730 51.452 9.533 0.00 0.00 WT5 +ATOM 32298 H1 TIP3W 431 38.980 51.336 8.616 0.00 0.00 WT5 +ATOM 32299 H2 TIP3W 431 37.987 50.861 9.656 0.00 0.00 WT5 +ATOM 32300 OH2 TIP3W 433 61.642 4.114 6.225 0.00 0.00 WT5 +ATOM 32301 H1 TIP3W 433 61.248 4.871 6.658 0.00 0.00 WT5 +ATOM 32302 H2 TIP3W 433 61.018 3.878 5.538 0.00 0.00 WT5 +ATOM 32303 OH2 TIP3W 446 23.466 6.036 26.185 0.00 0.00 WT5 +ATOM 32304 H1 TIP3W 446 22.640 6.425 26.474 0.00 0.00 WT5 +ATOM 32305 H2 TIP3W 446 23.214 5.426 25.492 0.00 0.00 WT5 +ATOM 32306 OH2 TIP3W 460 47.193 2.955 65.209 0.00 0.00 WT5 +ATOM 32307 H1 TIP3W 460 47.024 2.675 66.109 0.00 0.00 WT5 +ATOM 32308 H2 TIP3W 460 46.772 3.812 65.141 0.00 0.00 WT5 +ATOM 32309 OH2 TIP3W 462 63.668 22.061 11.076 0.00 0.00 WT5 +ATOM 32310 H1 TIP3W 462 62.962 21.725 10.524 0.00 0.00 WT5 +ATOM 32311 H2 TIP3W 462 63.288 22.102 11.954 0.00 0.00 WT5 +ATOM 32312 OH2 TIP3W 463 43.539 60.444 69.288 0.00 0.00 WT5 +ATOM 32313 H1 TIP3W 463 44.319 60.265 68.762 0.00 0.00 WT5 +ATOM 32314 H2 TIP3W 463 43.077 59.606 69.324 0.00 0.00 WT5 +ATOM 32315 OH2 TIP3W 470 7.431 14.226 37.527 0.00 0.00 WT5 +ATOM 32316 H1 TIP3W 470 6.624 13.793 37.804 0.00 0.00 WT5 +ATOM 32317 H2 TIP3W 470 7.518 14.973 38.118 0.00 0.00 WT5 +ATOM 32318 OH2 TIP3W 472 69.353 24.207 52.986 0.00 0.00 WT5 +ATOM 32319 H1 TIP3W 472 70.015 24.873 53.174 0.00 0.00 WT5 +ATOM 32320 H2 TIP3W 472 69.457 24.023 52.053 0.00 0.00 WT5 +ATOM 32321 OH2 TIP3W 476 42.466 24.749 50.523 0.00 0.00 WT5 +ATOM 32322 H1 TIP3W 476 42.994 25.508 50.771 0.00 0.00 WT5 +ATOM 32323 H2 TIP3W 476 42.017 25.021 49.722 0.00 0.00 WT5 +ATOM 32324 OH2 TIP3W 480 6.142 57.950 7.373 0.00 0.00 WT5 +ATOM 32325 H1 TIP3W 480 5.762 58.663 7.886 0.00 0.00 WT5 +ATOM 32326 H2 TIP3W 480 7.049 57.894 7.673 0.00 0.00 WT5 +ATOM 32327 OH2 TIP3W 481 21.144 57.155 2.248 0.00 0.00 WT5 +ATOM 32328 H1 TIP3W 481 21.240 57.303 1.307 0.00 0.00 WT5 +ATOM 32329 H2 TIP3W 481 20.370 56.597 2.325 0.00 0.00 WT5 +ATOM 32330 OH2 TIP3W 485 53.940 50.820 13.929 0.00 0.00 WT5 +ATOM 32331 H1 TIP3W 485 53.894 51.773 14.013 0.00 0.00 WT5 +ATOM 32332 H2 TIP3W 485 54.872 50.633 13.818 0.00 0.00 WT5 +ATOM 32333 OH2 TIP3W 486 24.490 58.883 40.742 0.00 0.00 WT5 +ATOM 32334 H1 TIP3W 486 24.399 59.835 40.721 0.00 0.00 WT5 +ATOM 32335 H2 TIP3W 486 23.593 58.554 40.680 0.00 0.00 WT5 +ATOM 32336 OH2 TIP3W 489 29.694 20.473 27.276 0.00 0.00 WT5 +ATOM 32337 H1 TIP3W 489 29.480 19.731 26.710 0.00 0.00 WT5 +ATOM 32338 H2 TIP3W 489 29.309 21.230 26.834 0.00 0.00 WT5 +ATOM 32339 OH2 TIP3W 490 53.772 9.000 61.535 0.00 0.00 WT5 +ATOM 32340 H1 TIP3W 490 54.434 9.642 61.279 0.00 0.00 WT5 +ATOM 32341 H2 TIP3W 490 54.270 8.284 61.928 0.00 0.00 WT5 +ATOM 32342 OH2 TIP3W 491 7.662 9.700 25.759 0.00 0.00 WT5 +ATOM 32343 H1 TIP3W 491 7.657 8.755 25.911 0.00 0.00 WT5 +ATOM 32344 H2 TIP3W 491 7.439 10.080 26.609 0.00 0.00 WT5 +ATOM 32345 OH2 TIP3W 494 48.791 18.074 67.542 0.00 0.00 WT5 +ATOM 32346 H1 TIP3W 494 47.912 17.933 67.191 0.00 0.00 WT5 +ATOM 32347 H2 TIP3W 494 49.271 18.491 66.827 0.00 0.00 WT5 +ATOM 32348 OH2 TIP3W 496 12.121 33.104 24.755 0.00 0.00 WT5 +ATOM 32349 H1 TIP3W 496 12.331 33.085 23.821 0.00 0.00 WT5 +ATOM 32350 H2 TIP3W 496 11.198 33.355 24.788 0.00 0.00 WT5 +ATOM 32351 OH2 TIP3W 501 46.371 20.632 20.911 0.00 0.00 WT5 +ATOM 32352 H1 TIP3W 501 46.814 20.440 20.084 0.00 0.00 WT5 +ATOM 32353 H2 TIP3W 501 46.181 19.773 21.287 0.00 0.00 WT5 +ATOM 32354 OH2 TIP3W 502 28.435 56.554 12.537 0.00 0.00 WT5 +ATOM 32355 H1 TIP3W 502 28.496 55.601 12.478 0.00 0.00 WT5 +ATOM 32356 H2 TIP3W 502 29.250 56.822 12.961 0.00 0.00 WT5 +ATOM 32357 OH2 TIP3W 503 16.014 48.074 6.072 0.00 0.00 WT5 +ATOM 32358 H1 TIP3W 503 16.306 48.770 5.484 0.00 0.00 WT5 +ATOM 32359 H2 TIP3W 503 16.709 48.006 6.727 0.00 0.00 WT5 +ATOM 32360 OH2 TIP3W 506 6.568 60.010 56.131 0.00 0.00 WT5 +ATOM 32361 H1 TIP3W 506 7.029 60.609 55.543 0.00 0.00 WT5 +ATOM 32362 H2 TIP3W 506 6.355 59.253 55.585 0.00 0.00 WT5 +ATOM 32363 OH2 TIP3W 509 69.749 9.041 67.593 0.00 0.00 WT5 +ATOM 32364 H1 TIP3W 509 69.696 9.994 67.672 0.00 0.00 WT5 +ATOM 32365 H2 TIP3W 509 70.660 8.834 67.800 0.00 0.00 WT5 +ATOM 32366 OH2 TIP3W 511 44.365 35.414 16.475 0.00 0.00 WT5 +ATOM 32367 H1 TIP3W 511 44.274 35.043 17.352 0.00 0.00 WT5 +ATOM 32368 H2 TIP3W 511 45.176 35.034 16.136 0.00 0.00 WT5 +ATOM 32369 OH2 TIP3W 515 23.914 24.017 43.827 0.00 0.00 WT5 +ATOM 32370 H1 TIP3W 515 23.694 24.116 44.754 0.00 0.00 WT5 +ATOM 32371 H2 TIP3W 515 23.815 24.896 43.461 0.00 0.00 WT5 +ATOM 32372 OH2 TIP3W 516 23.228 69.220 42.169 0.00 0.00 WT5 +ATOM 32373 H1 TIP3W 516 23.480 69.189 43.091 0.00 0.00 WT5 +ATOM 32374 H2 TIP3W 516 22.299 68.990 42.166 0.00 0.00 WT5 +ATOM 32375 OH2 TIP3W 520 69.939 29.775 10.903 0.00 0.00 WT5 +ATOM 32376 H1 TIP3W 520 69.854 30.545 11.466 0.00 0.00 WT5 +ATOM 32377 H2 TIP3W 520 70.504 30.063 10.186 0.00 0.00 WT5 +ATOM 32378 OH2 TIP3W 521 32.034 14.977 53.564 0.00 0.00 WT5 +ATOM 32379 H1 TIP3W 521 32.757 14.646 53.031 0.00 0.00 WT5 +ATOM 32380 H2 TIP3W 521 31.802 14.245 54.135 0.00 0.00 WT5 +ATOM 32381 OH2 TIP3W 526 13.904 63.321 28.267 0.00 0.00 WT5 +ATOM 32382 H1 TIP3W 526 14.236 62.908 29.064 0.00 0.00 WT5 +ATOM 32383 H2 TIP3W 526 13.035 63.643 28.509 0.00 0.00 WT5 +ATOM 32384 OH2 TIP3W 533 52.524 23.607 59.530 0.00 0.00 WT5 +ATOM 32385 H1 TIP3W 533 52.213 22.999 58.859 0.00 0.00 WT5 +ATOM 32386 H2 TIP3W 533 51.873 24.309 59.538 0.00 0.00 WT5 +ATOM 32387 OH2 TIP3W 540 1.321 17.788 8.587 0.00 0.00 WT5 +ATOM 32388 H1 TIP3W 540 1.424 17.135 9.280 0.00 0.00 WT5 +ATOM 32389 H2 TIP3W 540 2.116 17.706 8.060 0.00 0.00 WT5 +ATOM 32390 OH2 TIP3W 541 11.108 1.191 3.149 0.00 0.00 WT5 +ATOM 32391 H1 TIP3W 541 11.868 1.514 3.633 0.00 0.00 WT5 +ATOM 32392 H2 TIP3W 541 10.364 1.654 3.535 0.00 0.00 WT5 +ATOM 32393 OH2 TIP3W 543 35.794 1.214 50.666 0.00 0.00 WT5 +ATOM 32394 H1 TIP3W 543 35.442 0.436 50.233 0.00 0.00 WT5 +ATOM 32395 H2 TIP3W 543 35.231 1.338 51.431 0.00 0.00 WT5 +ATOM 32396 OH2 TIP3W 545 46.767 57.844 65.064 0.00 0.00 WT5 +ATOM 32397 H1 TIP3W 545 47.499 57.234 64.968 0.00 0.00 WT5 +ATOM 32398 H2 TIP3W 545 46.372 57.614 65.905 0.00 0.00 WT5 +ATOM 32399 OH2 TIP3W 548 6.460 54.439 55.772 0.00 0.00 WT5 +ATOM 32400 H1 TIP3W 548 7.169 53.800 55.837 0.00 0.00 WT5 +ATOM 32401 H2 TIP3W 548 5.751 53.968 55.336 0.00 0.00 WT5 +ATOM 32402 OH2 TIP3W 550 69.318 29.093 55.273 0.00 0.00 WT5 +ATOM 32403 H1 TIP3W 550 69.249 30.017 55.512 0.00 0.00 WT5 +ATOM 32404 H2 TIP3W 550 69.309 28.627 56.109 0.00 0.00 WT5 +ATOM 32405 OH2 TIP3W 551 23.210 35.059 45.268 0.00 0.00 WT5 +ATOM 32406 H1 TIP3W 551 22.651 35.338 44.543 0.00 0.00 WT5 +ATOM 32407 H2 TIP3W 551 24.080 34.965 44.879 0.00 0.00 WT5 +ATOM 32408 OH2 TIP3W 554 15.200 65.870 27.201 0.00 0.00 WT5 +ATOM 32409 H1 TIP3W 554 14.783 66.667 27.526 0.00 0.00 WT5 +ATOM 32410 H2 TIP3W 554 14.979 65.202 27.850 0.00 0.00 WT5 +ATOM 32411 OH2 TIP3W 555 70.635 18.146 38.516 0.00 0.00 WT5 +ATOM 32412 H1 TIP3W 555 71.337 17.752 37.997 0.00 0.00 WT5 +ATOM 32413 H2 TIP3W 555 69.902 18.225 37.905 0.00 0.00 WT5 +ATOM 32414 OH2 TIP3W 556 55.433 38.991 53.618 0.00 0.00 WT5 +ATOM 32415 H1 TIP3W 556 55.429 38.199 54.155 0.00 0.00 WT5 +ATOM 32416 H2 TIP3W 556 56.181 39.495 53.939 0.00 0.00 WT5 +ATOM 32417 OH2 TIP3W 562 11.420 64.515 3.031 0.00 0.00 WT5 +ATOM 32418 H1 TIP3W 562 12.265 64.847 3.337 0.00 0.00 WT5 +ATOM 32419 H2 TIP3W 562 10.976 64.222 3.826 0.00 0.00 WT5 +ATOM 32420 OH2 TIP3W 564 23.720 11.063 17.712 0.00 0.00 WT5 +ATOM 32421 H1 TIP3W 564 23.307 11.189 18.567 0.00 0.00 WT5 +ATOM 32422 H2 TIP3W 564 23.140 10.456 17.253 0.00 0.00 WT5 +ATOM 32423 OH2 TIP3W 566 1.341 50.319 58.142 0.00 0.00 WT5 +ATOM 32424 H1 TIP3W 566 0.524 50.808 58.036 0.00 0.00 WT5 +ATOM 32425 H2 TIP3W 566 1.809 50.455 57.318 0.00 0.00 WT5 +ATOM 32426 OH2 TIP3W 570 40.105 7.804 38.481 0.00 0.00 WT5 +ATOM 32427 H1 TIP3W 570 40.216 7.589 37.555 0.00 0.00 WT5 +ATOM 32428 H2 TIP3W 570 40.911 7.500 38.897 0.00 0.00 WT5 +ATOM 32429 OH2 TIP3W 573 33.481 1.015 0.478 0.00 0.00 WT5 +ATOM 32430 H1 TIP3W 573 33.919 0.224 0.164 0.00 0.00 WT5 +ATOM 32431 H2 TIP3W 573 32.556 0.776 0.522 0.00 0.00 WT5 +ATOM 32432 OH2 TIP3W 575 11.348 44.538 30.336 0.00 0.00 WT5 +ATOM 32433 H1 TIP3W 575 12.230 44.899 30.426 0.00 0.00 WT5 +ATOM 32434 H2 TIP3W 575 11.366 43.730 30.849 0.00 0.00 WT5 +ATOM 32435 OH2 TIP3W 576 59.562 51.535 52.357 0.00 0.00 WT5 +ATOM 32436 H1 TIP3W 576 58.662 51.775 52.576 0.00 0.00 WT5 +ATOM 32437 H2 TIP3W 576 59.497 50.641 52.021 0.00 0.00 WT5 +ATOM 32438 OH2 TIP3W 578 19.215 40.836 57.215 0.00 0.00 WT5 +ATOM 32439 H1 TIP3W 578 18.837 41.351 57.928 0.00 0.00 WT5 +ATOM 32440 H2 TIP3W 578 20.157 40.842 57.387 0.00 0.00 WT5 +ATOM 32441 OH2 TIP3W 581 56.676 58.499 28.855 0.00 0.00 WT5 +ATOM 32442 H1 TIP3W 581 57.552 58.495 28.469 0.00 0.00 WT5 +ATOM 32443 H2 TIP3W 581 56.686 59.239 29.463 0.00 0.00 WT5 +ATOM 32444 OH2 TIP3W 584 9.150 39.767 16.522 0.00 0.00 WT5 +ATOM 32445 H1 TIP3W 584 9.570 40.624 16.446 0.00 0.00 WT5 +ATOM 32446 H2 TIP3W 584 9.349 39.481 17.413 0.00 0.00 WT5 +ATOM 32447 OH2 TIP3W 586 57.970 62.364 1.744 0.00 0.00 WT5 +ATOM 32448 H1 TIP3W 586 58.732 61.974 2.172 0.00 0.00 WT5 +ATOM 32449 H2 TIP3W 586 58.195 63.290 1.652 0.00 0.00 WT5 +ATOM 32450 OH2 TIP3W 591 63.537 64.260 44.506 0.00 0.00 WT5 +ATOM 32451 H1 TIP3W 591 62.792 63.684 44.331 0.00 0.00 WT5 +ATOM 32452 H2 TIP3W 591 63.582 64.310 45.461 0.00 0.00 WT5 +ATOM 32453 OH2 TIP3W 593 21.430 43.540 57.208 0.00 0.00 WT5 +ATOM 32454 H1 TIP3W 593 21.441 42.612 57.443 0.00 0.00 WT5 +ATOM 32455 H2 TIP3W 593 22.337 43.825 57.314 0.00 0.00 WT5 +ATOM 32456 OH2 TIP3W 594 24.923 56.281 1.766 0.00 0.00 WT5 +ATOM 32457 H1 TIP3W 594 24.447 56.749 1.081 0.00 0.00 WT5 +ATOM 32458 H2 TIP3W 594 24.753 56.783 2.563 0.00 0.00 WT5 +ATOM 32459 OH2 TIP3W 599 51.798 13.757 18.394 0.00 0.00 WT5 +ATOM 32460 H1 TIP3W 599 52.603 13.244 18.328 0.00 0.00 WT5 +ATOM 32461 H2 TIP3W 599 51.905 14.456 17.748 0.00 0.00 WT5 +ATOM 32462 OH2 TIP3W 600 2.981 11.874 8.021 0.00 0.00 WT5 +ATOM 32463 H1 TIP3W 600 3.588 11.137 7.951 0.00 0.00 WT5 +ATOM 32464 H2 TIP3W 600 3.411 12.482 8.622 0.00 0.00 WT5 +ATOM 32465 OH2 TIP3W 602 66.352 22.006 35.931 0.00 0.00 WT5 +ATOM 32466 H1 TIP3W 602 66.045 21.878 36.829 0.00 0.00 WT5 +ATOM 32467 H2 TIP3W 602 66.449 22.955 35.844 0.00 0.00 WT5 +ATOM 32468 OH2 TIP3W 606 61.980 65.781 39.516 0.00 0.00 WT5 +ATOM 32469 H1 TIP3W 606 61.979 65.643 40.463 0.00 0.00 WT5 +ATOM 32470 H2 TIP3W 606 61.183 65.349 39.210 0.00 0.00 WT5 +ATOM 32471 OH2 TIP3W 610 67.176 41.445 42.198 0.00 0.00 WT5 +ATOM 32472 H1 TIP3W 610 67.263 42.172 42.814 0.00 0.00 WT5 +ATOM 32473 H2 TIP3W 610 66.256 41.464 41.932 0.00 0.00 WT5 +ATOM 32474 OH2 TIP3W 616 62.178 57.293 58.823 0.00 0.00 WT5 +ATOM 32475 H1 TIP3W 616 62.219 58.249 58.819 0.00 0.00 WT5 +ATOM 32476 H2 TIP3W 616 61.404 57.084 58.301 0.00 0.00 WT5 +ATOM 32477 OH2 TIP3W 619 48.390 47.892 42.545 0.00 0.00 WT5 +ATOM 32478 H1 TIP3W 619 49.171 47.814 43.091 0.00 0.00 WT5 +ATOM 32479 H2 TIP3W 619 47.672 47.604 43.109 0.00 0.00 WT5 +ATOM 32480 OH2 TIP3W 626 13.163 26.649 65.374 0.00 0.00 WT5 +ATOM 32481 H1 TIP3W 626 12.583 27.012 66.043 0.00 0.00 WT5 +ATOM 32482 H2 TIP3W 626 12.604 26.062 64.865 0.00 0.00 WT5 +ATOM 32483 OH2 TIP3W 629 64.077 61.344 7.039 0.00 0.00 WT5 +ATOM 32484 H1 TIP3W 629 63.302 60.896 7.378 0.00 0.00 WT5 +ATOM 32485 H2 TIP3W 629 64.781 61.089 7.635 0.00 0.00 WT5 +ATOM 32486 OH2 TIP3W 638 46.652 13.676 11.486 0.00 0.00 WT5 +ATOM 32487 H1 TIP3W 638 47.449 13.975 11.923 0.00 0.00 WT5 +ATOM 32488 H2 TIP3W 638 45.939 14.059 11.996 0.00 0.00 WT5 +ATOM 32489 OH2 TIP3W 639 3.650 17.308 48.513 0.00 0.00 WT5 +ATOM 32490 H1 TIP3W 639 3.813 17.086 49.430 0.00 0.00 WT5 +ATOM 32491 H2 TIP3W 639 2.710 17.486 48.473 0.00 0.00 WT5 +ATOM 32492 OH2 TIP3W 642 21.105 18.950 18.538 0.00 0.00 WT5 +ATOM 32493 H1 TIP3W 642 21.124 18.996 19.494 0.00 0.00 WT5 +ATOM 32494 H2 TIP3W 642 21.970 19.255 18.265 0.00 0.00 WT5 +ATOM 32495 OH2 TIP3W 649 42.672 7.992 11.533 0.00 0.00 WT5 +ATOM 32496 H1 TIP3W 649 43.396 8.430 11.086 0.00 0.00 WT5 +ATOM 32497 H2 TIP3W 649 42.475 8.556 12.280 0.00 0.00 WT5 +ATOM 32498 OH2 TIP3W 650 15.993 63.887 23.441 0.00 0.00 WT5 +ATOM 32499 H1 TIP3W 650 16.533 64.176 22.705 0.00 0.00 WT5 +ATOM 32500 H2 TIP3W 650 16.618 63.526 24.070 0.00 0.00 WT5 +ATOM 32501 OH2 TIP3W 653 51.753 9.867 2.224 0.00 0.00 WT5 +ATOM 32502 H1 TIP3W 653 52.675 9.709 2.023 0.00 0.00 WT5 +ATOM 32503 H2 TIP3W 653 51.650 10.816 2.154 0.00 0.00 WT5 +ATOM 32504 OH2 TIP3W 662 8.642 26.761 28.504 0.00 0.00 WT5 +ATOM 32505 H1 TIP3W 662 8.965 27.579 28.126 0.00 0.00 WT5 +ATOM 32506 H2 TIP3W 662 7.885 27.022 29.030 0.00 0.00 WT5 +ATOM 32507 OH2 TIP3W 666 63.204 19.094 1.543 0.00 0.00 WT5 +ATOM 32508 H1 TIP3W 666 64.071 18.829 1.851 0.00 0.00 WT5 +ATOM 32509 H2 TIP3W 666 63.144 18.735 0.658 0.00 0.00 WT5 +ATOM 32510 OH2 TIP3W 668 4.558 14.641 50.783 0.00 0.00 WT5 +ATOM 32511 H1 TIP3W 668 3.733 14.179 50.933 0.00 0.00 WT5 +ATOM 32512 H2 TIP3W 668 4.484 15.439 51.306 0.00 0.00 WT5 +ATOM 32513 OH2 TIP3W 671 30.891 14.374 36.225 0.00 0.00 WT5 +ATOM 32514 H1 TIP3W 671 31.203 15.022 35.593 0.00 0.00 WT5 +ATOM 32515 H2 TIP3W 671 31.236 13.541 35.903 0.00 0.00 WT5 +ATOM 32516 OH2 TIP3W 673 55.583 17.251 26.764 0.00 0.00 WT5 +ATOM 32517 H1 TIP3W 673 55.527 18.136 27.126 0.00 0.00 WT5 +ATOM 32518 H2 TIP3W 673 55.615 17.382 25.816 0.00 0.00 WT5 +ATOM 32519 OH2 TIP3W 677 7.552 13.033 50.737 0.00 0.00 WT5 +ATOM 32520 H1 TIP3W 677 7.104 12.596 50.013 0.00 0.00 WT5 +ATOM 32521 H2 TIP3W 677 8.130 13.668 50.314 0.00 0.00 WT5 +ATOM 32522 OH2 TIP3W 678 48.727 5.558 66.885 0.00 0.00 WT5 +ATOM 32523 H1 TIP3W 678 48.354 5.657 66.010 0.00 0.00 WT5 +ATOM 32524 H2 TIP3W 678 48.192 6.125 67.440 0.00 0.00 WT5 +ATOM 32525 OH2 TIP3W 684 42.014 13.967 40.901 0.00 0.00 WT5 +ATOM 32526 H1 TIP3W 684 41.897 14.809 41.342 0.00 0.00 WT5 +ATOM 32527 H2 TIP3W 684 41.235 13.874 40.352 0.00 0.00 WT5 +ATOM 32528 OH2 TIP3W 688 41.452 66.777 11.929 0.00 0.00 WT5 +ATOM 32529 H1 TIP3W 688 41.698 66.468 12.800 0.00 0.00 WT5 +ATOM 32530 H2 TIP3W 688 42.228 66.620 11.390 0.00 0.00 WT5 +ATOM 32531 OH2 TIP3W 691 21.227 39.330 66.712 0.00 0.00 WT5 +ATOM 32532 H1 TIP3W 691 20.555 40.010 66.760 0.00 0.00 WT5 +ATOM 32533 H2 TIP3W 691 21.023 38.848 65.911 0.00 0.00 WT5 +ATOM 32534 OH2 TIP3W 704 6.446 38.700 36.162 0.00 0.00 WT5 +ATOM 32535 H1 TIP3W 704 7.281 38.286 35.941 0.00 0.00 WT5 +ATOM 32536 H2 TIP3W 704 6.606 39.637 36.050 0.00 0.00 WT5 +ATOM 32537 OH2 TIP3W 707 29.931 58.777 23.430 0.00 0.00 WT5 +ATOM 32538 H1 TIP3W 707 30.776 58.944 23.013 0.00 0.00 WT5 +ATOM 32539 H2 TIP3W 707 29.328 58.635 22.700 0.00 0.00 WT5 +ATOM 32540 OH2 TIP3W 711 59.344 24.582 54.259 0.00 0.00 WT5 +ATOM 32541 H1 TIP3W 711 59.379 25.333 54.852 0.00 0.00 WT5 +ATOM 32542 H2 TIP3W 711 59.254 24.968 53.388 0.00 0.00 WT5 +ATOM 32543 OH2 TIP3W 715 56.323 46.053 62.759 0.00 0.00 WT5 +ATOM 32544 H1 TIP3W 715 55.881 45.714 63.538 0.00 0.00 WT5 +ATOM 32545 H2 TIP3W 715 56.486 45.280 62.220 0.00 0.00 WT5 +ATOM 32546 OH2 TIP3W 717 57.443 61.935 50.465 0.00 0.00 WT5 +ATOM 32547 H1 TIP3W 717 57.847 61.172 50.051 0.00 0.00 WT5 +ATOM 32548 H2 TIP3W 717 58.117 62.613 50.429 0.00 0.00 WT5 +ATOM 32549 OH2 TIP3W 721 20.426 20.296 24.543 0.00 0.00 WT5 +ATOM 32550 H1 TIP3W 721 20.977 19.654 24.096 0.00 0.00 WT5 +ATOM 32551 H2 TIP3W 721 21.005 21.041 24.702 0.00 0.00 WT5 +ATOM 32552 OH2 TIP3W 722 17.846 67.427 24.870 0.00 0.00 WT5 +ATOM 32553 H1 TIP3W 722 18.003 66.991 24.032 0.00 0.00 WT5 +ATOM 32554 H2 TIP3W 722 17.794 66.714 25.506 0.00 0.00 WT5 +ATOM 32555 OH2 TIP3W 726 14.048 1.993 18.127 0.00 0.00 WT5 +ATOM 32556 H1 TIP3W 726 14.911 1.590 18.228 0.00 0.00 WT5 +ATOM 32557 H2 TIP3W 726 13.572 1.743 18.919 0.00 0.00 WT5 +ATOM 32558 OH2 TIP3W 733 33.109 22.349 33.771 0.00 0.00 WT5 +ATOM 32559 H1 TIP3W 733 32.475 22.235 34.480 0.00 0.00 WT5 +ATOM 32560 H2 TIP3W 733 33.962 22.311 34.204 0.00 0.00 WT5 +ATOM 32561 OH2 TIP3W 738 10.376 68.746 33.818 0.00 0.00 WT5 +ATOM 32562 H1 TIP3W 738 10.871 69.484 34.172 0.00 0.00 WT5 +ATOM 32563 H2 TIP3W 738 10.800 68.550 32.983 0.00 0.00 WT5 +ATOM 32564 OH2 TIP3W 746 70.495 34.318 3.992 0.00 0.00 WT5 +ATOM 32565 H1 TIP3W 746 70.170 34.342 3.092 0.00 0.00 WT5 +ATOM 32566 H2 TIP3W 746 70.048 33.570 4.389 0.00 0.00 WT5 +ATOM 32567 OH2 TIP3W 749 62.860 66.461 55.111 0.00 0.00 WT5 +ATOM 32568 H1 TIP3W 749 62.864 65.514 55.248 0.00 0.00 WT5 +ATOM 32569 H2 TIP3W 749 63.108 66.572 54.193 0.00 0.00 WT5 +ATOM 32570 OH2 TIP3W 753 28.809 50.002 43.093 0.00 0.00 WT5 +ATOM 32571 H1 TIP3W 753 28.282 49.203 43.069 0.00 0.00 WT5 +ATOM 32572 H2 TIP3W 753 28.930 50.181 44.026 0.00 0.00 WT5 +ATOM 32573 OH2 TIP3W 754 12.369 32.840 62.729 0.00 0.00 WT5 +ATOM 32574 H1 TIP3W 754 11.915 32.174 62.213 0.00 0.00 WT5 +ATOM 32575 H2 TIP3W 754 13.298 32.685 62.558 0.00 0.00 WT5 +ATOM 32576 OH2 TIP3W 761 25.416 44.191 69.354 0.00 0.00 WT5 +ATOM 32577 H1 TIP3W 761 25.594 43.452 68.773 0.00 0.00 WT5 +ATOM 32578 H2 TIP3W 761 25.569 44.965 68.812 0.00 0.00 WT5 +ATOM 32579 OH2 TIP3W 766 69.571 35.100 41.355 0.00 0.00 WT5 +ATOM 32580 H1 TIP3W 766 68.940 34.476 41.712 0.00 0.00 WT5 +ATOM 32581 H2 TIP3W 766 69.184 35.959 41.527 0.00 0.00 WT5 +ATOM 32582 OH2 TIP3W 768 35.883 57.273 20.261 0.00 0.00 WT5 +ATOM 32583 H1 TIP3W 768 35.065 57.113 19.790 0.00 0.00 WT5 +ATOM 32584 H2 TIP3W 768 35.761 58.129 20.670 0.00 0.00 WT5 +ATOM 32585 OH2 TIP3W 771 50.079 68.837 6.348 0.00 0.00 WT5 +ATOM 32586 H1 TIP3W 771 49.914 68.171 5.681 0.00 0.00 WT5 +ATOM 32587 H2 TIP3W 771 49.394 68.698 7.002 0.00 0.00 WT5 +ATOM 32588 OH2 TIP3W 773 21.935 49.581 36.854 0.00 0.00 WT5 +ATOM 32589 H1 TIP3W 773 21.966 49.297 35.940 0.00 0.00 WT5 +ATOM 32590 H2 TIP3W 773 22.393 50.421 36.860 0.00 0.00 WT5 +ATOM 32591 OH2 TIP3W 778 17.373 42.065 2.237 0.00 0.00 WT5 +ATOM 32592 H1 TIP3W 778 16.713 41.469 1.883 0.00 0.00 WT5 +ATOM 32593 H2 TIP3W 778 17.002 42.938 2.108 0.00 0.00 WT5 +ATOM 32594 OH2 TIP3W 779 25.434 59.192 52.875 0.00 0.00 WT5 +ATOM 32595 H1 TIP3W 779 25.353 59.615 52.020 0.00 0.00 WT5 +ATOM 32596 H2 TIP3W 779 26.021 59.764 53.370 0.00 0.00 WT5 +ATOM 32597 OH2 TIP3W 782 66.040 47.961 68.458 0.00 0.00 WT5 +ATOM 32598 H1 TIP3W 782 66.579 48.454 69.077 0.00 0.00 WT5 +ATOM 32599 H2 TIP3W 782 65.237 48.476 68.376 0.00 0.00 WT5 +ATOM 32600 OH2 TIP3W 792 20.957 20.467 14.242 0.00 0.00 WT5 +ATOM 32601 H1 TIP3W 792 21.125 19.533 14.114 0.00 0.00 WT5 +ATOM 32602 H2 TIP3W 792 21.655 20.905 13.756 0.00 0.00 WT5 +ATOM 32603 OH2 TIP3W 798 63.739 9.789 35.899 0.00 0.00 WT5 +ATOM 32604 H1 TIP3W 798 63.717 9.778 34.942 0.00 0.00 WT5 +ATOM 32605 H2 TIP3W 798 64.383 9.120 36.132 0.00 0.00 WT5 +ATOM 32606 OH2 TIP3W 807 46.474 24.022 49.235 0.00 0.00 WT5 +ATOM 32607 H1 TIP3W 807 47.240 24.326 48.748 0.00 0.00 WT5 +ATOM 32608 H2 TIP3W 807 45.731 24.431 48.793 0.00 0.00 WT5 +ATOM 32609 OH2 TIP3W 808 30.537 6.806 43.059 0.00 0.00 WT5 +ATOM 32610 H1 TIP3W 808 31.281 6.255 42.814 0.00 0.00 WT5 +ATOM 32611 H2 TIP3W 808 30.229 6.438 43.888 0.00 0.00 WT5 +ATOM 32612 OH2 TIP3W 812 36.591 15.418 5.151 0.00 0.00 WT5 +ATOM 32613 H1 TIP3W 812 37.543 15.399 5.052 0.00 0.00 WT5 +ATOM 32614 H2 TIP3W 812 36.319 14.508 5.033 0.00 0.00 WT5 +ATOM 32615 OH2 TIP3W 814 53.185 6.410 55.888 0.00 0.00 WT5 +ATOM 32616 H1 TIP3W 814 52.247 6.598 55.857 0.00 0.00 WT5 +ATOM 32617 H2 TIP3W 814 53.373 6.279 56.818 0.00 0.00 WT5 +ATOM 32618 OH2 TIP3W 818 11.723 0.944 57.063 0.00 0.00 WT5 +ATOM 32619 H1 TIP3W 818 11.608 1.477 56.276 0.00 0.00 WT5 +ATOM 32620 H2 TIP3W 818 12.671 0.874 57.169 0.00 0.00 WT5 +ATOM 32621 OH2 TIP3W 820 15.109 19.828 56.654 0.00 0.00 WT5 +ATOM 32622 H1 TIP3W 820 14.997 20.153 55.761 0.00 0.00 WT5 +ATOM 32623 H2 TIP3W 820 14.217 19.684 56.970 0.00 0.00 WT5 +ATOM 32624 OH2 TIP3W 821 7.747 43.099 16.459 0.00 0.00 WT5 +ATOM 32625 H1 TIP3W 821 8.698 43.188 16.389 0.00 0.00 WT5 +ATOM 32626 H2 TIP3W 821 7.492 42.621 15.670 0.00 0.00 WT5 +ATOM 32627 OH2 TIP3W 822 50.106 22.395 17.442 0.00 0.00 WT5 +ATOM 32628 H1 TIP3W 822 49.753 22.819 18.224 0.00 0.00 WT5 +ATOM 32629 H2 TIP3W 822 50.896 21.948 17.747 0.00 0.00 WT5 +ATOM 32630 OH2 TIP3W 824 26.083 7.736 1.928 0.00 0.00 WT5 +ATOM 32631 H1 TIP3W 824 26.880 8.227 1.729 0.00 0.00 WT5 +ATOM 32632 H2 TIP3W 824 25.696 8.197 2.672 0.00 0.00 WT5 +ATOM 32633 OH2 TIP3W 827 26.358 65.262 57.698 0.00 0.00 WT5 +ATOM 32634 H1 TIP3W 827 25.504 65.397 57.288 0.00 0.00 WT5 +ATOM 32635 H2 TIP3W 827 26.572 64.348 57.512 0.00 0.00 WT5 +ATOM 32636 OH2 TIP3W 829 26.273 56.543 64.073 0.00 0.00 WT5 +ATOM 32637 H1 TIP3W 829 25.390 56.339 63.765 0.00 0.00 WT5 +ATOM 32638 H2 TIP3W 829 26.138 57.120 64.825 0.00 0.00 WT5 +ATOM 32639 OH2 TIP3W 831 22.494 30.064 66.734 0.00 0.00 WT5 +ATOM 32640 H1 TIP3W 831 22.433 29.422 67.441 0.00 0.00 WT5 +ATOM 32641 H2 TIP3W 831 23.078 29.660 66.092 0.00 0.00 WT5 +ATOM 32642 OH2 TIP3W 834 44.936 17.213 19.526 0.00 0.00 WT5 +ATOM 32643 H1 TIP3W 834 45.189 17.482 18.642 0.00 0.00 WT5 +ATOM 32644 H2 TIP3W 834 45.563 17.655 20.099 0.00 0.00 WT5 +ATOM 32645 OH2 TIP3W 836 68.499 64.099 25.163 0.00 0.00 WT5 +ATOM 32646 H1 TIP3W 836 68.378 63.791 26.061 0.00 0.00 WT5 +ATOM 32647 H2 TIP3W 836 67.700 64.588 24.967 0.00 0.00 WT5 +ATOM 32648 OH2 TIP3W 839 8.676 31.979 48.364 0.00 0.00 WT5 +ATOM 32649 H1 TIP3W 839 9.182 31.587 47.652 0.00 0.00 WT5 +ATOM 32650 H2 TIP3W 839 8.638 32.910 48.147 0.00 0.00 WT5 +ATOM 32651 OH2 TIP3W 843 24.068 41.213 11.472 0.00 0.00 WT5 +ATOM 32652 H1 TIP3W 843 24.745 40.827 10.916 0.00 0.00 WT5 +ATOM 32653 H2 TIP3W 843 23.334 41.375 10.878 0.00 0.00 WT5 +ATOM 32654 OH2 TIP3W 846 26.446 5.292 31.917 0.00 0.00 WT5 +ATOM 32655 H1 TIP3W 846 26.637 4.598 32.548 0.00 0.00 WT5 +ATOM 32656 H2 TIP3W 846 25.682 4.975 31.436 0.00 0.00 WT5 +ATOM 32657 OH2 TIP3W 849 13.516 46.351 23.148 0.00 0.00 WT5 +ATOM 32658 H1 TIP3W 849 13.870 46.666 22.316 0.00 0.00 WT5 +ATOM 32659 H2 TIP3W 849 14.032 46.804 23.815 0.00 0.00 WT5 +ATOM 32660 OH2 TIP3W 852 56.724 67.918 35.248 0.00 0.00 WT5 +ATOM 32661 H1 TIP3W 852 56.520 67.157 35.791 0.00 0.00 WT5 +ATOM 32662 H2 TIP3W 852 57.070 67.548 34.436 0.00 0.00 WT5 +ATOM 32663 OH2 TIP3W 854 59.318 5.856 10.701 0.00 0.00 WT5 +ATOM 32664 H1 TIP3W 854 58.892 5.566 9.894 0.00 0.00 WT5 +ATOM 32665 H2 TIP3W 854 59.081 5.194 11.350 0.00 0.00 WT5 +ATOM 32666 OH2 TIP3W 859 20.452 51.731 32.832 0.00 0.00 WT5 +ATOM 32667 H1 TIP3W 859 21.373 51.497 32.953 0.00 0.00 WT5 +ATOM 32668 H2 TIP3W 859 20.449 52.687 32.808 0.00 0.00 WT5 +ATOM 32669 OH2 TIP3W 860 12.328 11.755 33.824 0.00 0.00 WT5 +ATOM 32670 H1 TIP3W 860 11.805 11.039 33.464 0.00 0.00 WT5 +ATOM 32671 H2 TIP3W 860 11.843 12.547 33.593 0.00 0.00 WT5 +ATOM 32672 OH2 TIP3W 868 14.540 37.060 28.549 0.00 0.00 WT5 +ATOM 32673 H1 TIP3W 868 14.768 37.989 28.552 0.00 0.00 WT5 +ATOM 32674 H2 TIP3W 868 14.678 36.782 27.643 0.00 0.00 WT5 +ATOM 32675 OH2 TIP3W 878 51.066 3.469 46.732 0.00 0.00 WT5 +ATOM 32676 H1 TIP3W 878 51.361 4.230 47.232 0.00 0.00 WT5 +ATOM 32677 H2 TIP3W 878 50.114 3.564 46.690 0.00 0.00 WT5 +ATOM 32678 OH2 TIP3W 880 49.479 43.661 47.103 0.00 0.00 WT5 +ATOM 32679 H1 TIP3W 880 49.082 43.261 47.877 0.00 0.00 WT5 +ATOM 32680 H2 TIP3W 880 50.049 44.345 47.453 0.00 0.00 WT5 +ATOM 32681 OH2 TIP3W 884 10.315 5.046 53.956 0.00 0.00 WT5 +ATOM 32682 H1 TIP3W 884 9.687 4.832 53.266 0.00 0.00 WT5 +ATOM 32683 H2 TIP3W 884 10.987 5.567 53.516 0.00 0.00 WT5 +ATOM 32684 OH2 TIP3W 889 52.459 40.208 45.027 0.00 0.00 WT5 +ATOM 32685 H1 TIP3W 889 51.769 39.544 45.032 0.00 0.00 WT5 +ATOM 32686 H2 TIP3W 889 53.182 39.806 45.509 0.00 0.00 WT5 +ATOM 32687 OH2 TIP3W 892 13.024 38.406 62.397 0.00 0.00 WT5 +ATOM 32688 H1 TIP3W 892 13.115 37.973 61.548 0.00 0.00 WT5 +ATOM 32689 H2 TIP3W 892 13.749 39.031 62.427 0.00 0.00 WT5 +ATOM 32690 OH2 TIP3W 895 67.122 48.446 52.968 0.00 0.00 WT5 +ATOM 32691 H1 TIP3W 895 66.494 49.149 53.134 0.00 0.00 WT5 +ATOM 32692 H2 TIP3W 895 67.678 48.781 52.265 0.00 0.00 WT5 +ATOM 32693 OH2 TIP3W 898 3.319 15.292 15.093 0.00 0.00 WT5 +ATOM 32694 H1 TIP3W 898 2.466 15.690 15.271 0.00 0.00 WT5 +ATOM 32695 H2 TIP3W 898 3.497 14.752 15.863 0.00 0.00 WT5 +ATOM 32696 OH2 TIP3W 901 32.437 20.459 47.925 0.00 0.00 WT5 +ATOM 32697 H1 TIP3W 901 32.229 19.788 48.575 0.00 0.00 WT5 +ATOM 32698 H2 TIP3W 901 32.050 21.261 48.276 0.00 0.00 WT5 +ATOM 32699 OH2 TIP3W 908 13.450 45.069 1.446 0.00 0.00 WT5 +ATOM 32700 H1 TIP3W 908 13.199 45.964 1.673 0.00 0.00 WT5 +ATOM 32701 H2 TIP3W 908 12.716 44.531 1.742 0.00 0.00 WT5 +ATOM 32702 OH2 TIP3W 910 53.589 34.698 21.042 0.00 0.00 WT5 +ATOM 32703 H1 TIP3W 910 53.190 34.061 20.449 0.00 0.00 WT5 +ATOM 32704 H2 TIP3W 910 54.407 34.285 21.321 0.00 0.00 WT5 +ATOM 32705 OH2 TIP3W 914 35.185 62.828 44.779 0.00 0.00 WT5 +ATOM 32706 H1 TIP3W 914 36.082 62.705 44.470 0.00 0.00 WT5 +ATOM 32707 H2 TIP3W 914 35.124 63.764 44.974 0.00 0.00 WT5 +ATOM 32708 OH2 TIP3W 919 8.289 24.207 31.890 0.00 0.00 WT5 +ATOM 32709 H1 TIP3W 919 7.709 23.586 31.448 0.00 0.00 WT5 +ATOM 32710 H2 TIP3W 919 8.875 24.520 31.201 0.00 0.00 WT5 +ATOM 32711 OH2 TIP3W 922 57.416 24.935 68.816 0.00 0.00 WT5 +ATOM 32712 H1 TIP3W 922 57.567 25.875 68.917 0.00 0.00 WT5 +ATOM 32713 H2 TIP3W 922 57.796 24.545 69.604 0.00 0.00 WT5 +ATOM 32714 OH2 TIP3W 928 18.238 28.571 57.573 0.00 0.00 WT5 +ATOM 32715 H1 TIP3W 928 18.572 27.758 57.954 0.00 0.00 WT5 +ATOM 32716 H2 TIP3W 928 17.299 28.554 57.758 0.00 0.00 WT5 +ATOM 32717 OH2 TIP3W 930 52.434 17.729 59.884 0.00 0.00 WT5 +ATOM 32718 H1 TIP3W 930 53.015 17.057 60.241 0.00 0.00 WT5 +ATOM 32719 H2 TIP3W 930 51.575 17.308 59.847 0.00 0.00 WT5 +ATOM 32720 OH2 TIP3W 933 6.435 17.687 5.926 0.00 0.00 WT5 +ATOM 32721 H1 TIP3W 933 6.370 18.280 6.675 0.00 0.00 WT5 +ATOM 32722 H2 TIP3W 933 7.374 17.532 5.823 0.00 0.00 WT5 +ATOM 32723 OH2 TIP3W 934 29.921 30.193 39.119 0.00 0.00 WT5 +ATOM 32724 H1 TIP3W 934 29.299 30.128 39.844 0.00 0.00 WT5 +ATOM 32725 H2 TIP3W 934 30.407 31.000 39.291 0.00 0.00 WT5 +ATOM 32726 OH2 TIP3W 935 29.928 42.544 51.831 0.00 0.00 WT5 +ATOM 32727 H1 TIP3W 935 30.800 42.743 51.492 0.00 0.00 WT5 +ATOM 32728 H2 TIP3W 935 29.362 42.553 51.059 0.00 0.00 WT5 +ATOM 32729 OH2 TIP3W 936 58.064 14.962 56.249 0.00 0.00 WT5 +ATOM 32730 H1 TIP3W 936 58.432 14.977 55.365 0.00 0.00 WT5 +ATOM 32731 H2 TIP3W 936 57.195 15.351 56.154 0.00 0.00 WT5 +ATOM 32732 OH2 TIP3W 940 11.324 16.150 46.603 0.00 0.00 WT5 +ATOM 32733 H1 TIP3W 940 10.918 15.291 46.490 0.00 0.00 WT5 +ATOM 32734 H2 TIP3W 940 10.891 16.521 47.372 0.00 0.00 WT5 +ATOM 32735 OH2 TIP3W 944 42.549 45.165 11.351 0.00 0.00 WT5 +ATOM 32736 H1 TIP3W 944 42.533 46.122 11.312 0.00 0.00 WT5 +ATOM 32737 H2 TIP3W 944 42.428 44.886 10.444 0.00 0.00 WT5 +ATOM 32738 OH2 TIP3W 949 63.180 48.455 15.952 0.00 0.00 WT5 +ATOM 32739 H1 TIP3W 949 63.185 48.763 16.858 0.00 0.00 WT5 +ATOM 32740 H2 TIP3W 949 64.103 48.310 15.742 0.00 0.00 WT5 +ATOM 32741 OH2 TIP3W 954 53.685 5.287 58.598 0.00 0.00 WT5 +ATOM 32742 H1 TIP3W 954 53.572 4.503 59.135 0.00 0.00 WT5 +ATOM 32743 H2 TIP3W 954 53.175 5.961 59.047 0.00 0.00 WT5 +ATOM 32744 OH2 TIP3W 958 11.700 24.857 41.280 0.00 0.00 WT5 +ATOM 32745 H1 TIP3W 958 11.958 24.940 42.198 0.00 0.00 WT5 +ATOM 32746 H2 TIP3W 958 11.410 25.735 41.032 0.00 0.00 WT5 +ATOM 32747 OH2 TIP3W 959 40.905 2.334 32.354 0.00 0.00 WT5 +ATOM 32748 H1 TIP3W 959 40.664 2.831 31.572 0.00 0.00 WT5 +ATOM 32749 H2 TIP3W 959 40.100 1.881 32.607 0.00 0.00 WT5 +ATOM 32750 OH2 TIP3W 960 20.489 65.076 4.816 0.00 0.00 WT5 +ATOM 32751 H1 TIP3W 960 20.081 65.862 5.178 0.00 0.00 WT5 +ATOM 32752 H2 TIP3W 960 20.293 64.388 5.452 0.00 0.00 WT5 +ATOM 32753 OH2 TIP3W 969 58.612 37.048 34.734 0.00 0.00 WT5 +ATOM 32754 H1 TIP3W 969 58.626 37.773 35.359 0.00 0.00 WT5 +ATOM 32755 H2 TIP3W 969 58.933 37.429 33.917 0.00 0.00 WT5 +ATOM 32756 OH2 TIP3W 978 28.838 1.342 15.165 0.00 0.00 WT5 +ATOM 32757 H1 TIP3W 978 28.411 0.523 14.917 0.00 0.00 WT5 +ATOM 32758 H2 TIP3W 978 28.375 2.015 14.666 0.00 0.00 WT5 +ATOM 32759 OH2 TIP3W 981 22.364 14.088 26.003 0.00 0.00 WT5 +ATOM 32760 H1 TIP3W 981 22.043 13.694 26.814 0.00 0.00 WT5 +ATOM 32761 H2 TIP3W 981 21.974 14.962 25.989 0.00 0.00 WT5 +ATOM 32762 OH2 TIP3W 982 46.698 34.337 15.899 0.00 0.00 WT5 +ATOM 32763 H1 TIP3W 982 46.896 33.428 15.675 0.00 0.00 WT5 +ATOM 32764 H2 TIP3W 982 46.643 34.344 16.854 0.00 0.00 WT5 +ATOM 32765 OH2 TIP3W 983 14.406 66.413 61.837 0.00 0.00 WT5 +ATOM 32766 H1 TIP3W 983 14.332 66.796 62.711 0.00 0.00 WT5 +ATOM 32767 H2 TIP3W 983 15.273 66.008 61.826 0.00 0.00 WT5 +ATOM 32768 OH2 TIP3W 986 65.155 27.163 8.653 0.00 0.00 WT5 +ATOM 32769 H1 TIP3W 986 64.889 26.736 7.839 0.00 0.00 WT5 +ATOM 32770 H2 TIP3W 986 65.479 26.449 9.204 0.00 0.00 WT5 +ATOM 32771 OH2 TIP3W 996 49.057 64.219 2.646 0.00 0.00 WT5 +ATOM 32772 H1 TIP3W 996 49.688 63.993 1.963 0.00 0.00 WT5 +ATOM 32773 H2 TIP3W 996 49.559 64.738 3.275 0.00 0.00 WT5 +ATOM 32774 OH2 TIP3W 999 69.369 7.763 52.212 0.00 0.00 WT5 +ATOM 32775 H1 TIP3W 999 69.757 7.339 51.447 0.00 0.00 WT5 +ATOM 32776 H2 TIP3W 999 68.670 7.170 52.486 0.00 0.00 WT5 +ATOM 32777 OH2 TIP3W1011 1.124 51.745 41.561 0.00 0.00 WT5 +ATOM 32778 H1 TIP3W1011 0.697 51.739 40.704 0.00 0.00 WT5 +ATOM 32779 H2 TIP3W1011 0.546 51.226 42.120 0.00 0.00 WT5 +ATOM 32780 OH2 TIP3W1013 63.116 66.786 29.631 0.00 0.00 WT5 +ATOM 32781 H1 TIP3W1013 63.201 66.441 28.742 0.00 0.00 WT5 +ATOM 32782 H2 TIP3W1013 62.380 67.395 29.583 0.00 0.00 WT5 +ATOM 32783 OH2 TIP3W1018 32.142 43.928 58.500 0.00 0.00 WT5 +ATOM 32784 H1 TIP3W1018 31.603 43.437 59.120 0.00 0.00 WT5 +ATOM 32785 H2 TIP3W1018 32.825 43.312 58.235 0.00 0.00 WT5 +ATOM 32786 OH2 TIP3W1019 36.024 0.880 6.927 0.00 0.00 WT5 +ATOM 32787 H1 TIP3W1019 36.931 0.891 6.620 0.00 0.00 WT5 +ATOM 32788 H2 TIP3W1019 36.086 1.063 7.864 0.00 0.00 WT5 +ATOM 32789 OH2 TIP3W1024 22.338 49.557 46.081 0.00 0.00 WT5 +ATOM 32790 H1 TIP3W1024 22.978 49.092 46.620 0.00 0.00 WT5 +ATOM 32791 H2 TIP3W1024 21.954 50.206 46.670 0.00 0.00 WT5 +ATOM 32792 OH2 TIP3W1025 51.986 36.070 8.652 0.00 0.00 WT5 +ATOM 32793 H1 TIP3W1025 51.200 35.627 8.333 0.00 0.00 WT5 +ATOM 32794 H2 TIP3W1025 52.639 35.920 7.968 0.00 0.00 WT5 +ATOM 32795 OH2 TIP3W1043 33.268 32.031 51.451 0.00 0.00 WT5 +ATOM 32796 H1 TIP3W1043 32.653 31.400 51.826 0.00 0.00 WT5 +ATOM 32797 H2 TIP3W1043 34.110 31.576 51.454 0.00 0.00 WT5 +ATOM 32798 OH2 TIP3W1045 43.478 47.800 52.290 0.00 0.00 WT5 +ATOM 32799 H1 TIP3W1045 44.415 47.992 52.323 0.00 0.00 WT5 +ATOM 32800 H2 TIP3W1045 43.366 47.052 52.877 0.00 0.00 WT5 +ATOM 32801 OH2 TIP3W1047 44.794 58.604 17.011 0.00 0.00 WT5 +ATOM 32802 H1 TIP3W1047 45.328 58.388 16.247 0.00 0.00 WT5 +ATOM 32803 H2 TIP3W1047 44.037 59.066 16.652 0.00 0.00 WT5 +ATOM 32804 OH2 TIP3W1048 23.346 66.032 69.245 0.00 0.00 WT5 +ATOM 32805 H1 TIP3W1048 23.818 65.729 70.020 0.00 0.00 WT5 +ATOM 32806 H2 TIP3W1048 22.484 65.622 69.313 0.00 0.00 WT5 +ATOM 32807 OH2 TIP3W1052 69.435 40.547 30.886 0.00 0.00 WT5 +ATOM 32808 H1 TIP3W1052 69.152 41.440 30.691 0.00 0.00 WT5 +ATOM 32809 H2 TIP3W1052 68.870 39.993 30.348 0.00 0.00 WT5 +ATOM 32810 OH2 TIP3W1061 44.902 67.367 29.601 0.00 0.00 WT5 +ATOM 32811 H1 TIP3W1061 45.531 68.016 29.286 0.00 0.00 WT5 +ATOM 32812 H2 TIP3W1061 45.268 66.526 29.327 0.00 0.00 WT5 +ATOM 32813 OH2 TIP3W1066 52.242 41.332 22.280 0.00 0.00 WT5 +ATOM 32814 H1 TIP3W1066 52.141 42.002 22.956 0.00 0.00 WT5 +ATOM 32815 H2 TIP3W1066 51.473 41.439 21.720 0.00 0.00 WT5 +ATOM 32816 OH2 TIP3W1071 46.457 6.107 22.095 0.00 0.00 WT5 +ATOM 32817 H1 TIP3W1071 46.544 6.410 21.191 0.00 0.00 WT5 +ATOM 32818 H2 TIP3W1071 46.993 5.315 22.136 0.00 0.00 WT5 +ATOM 32819 OH2 TIP3W1076 26.001 57.699 66.541 0.00 0.00 WT5 +ATOM 32820 H1 TIP3W1076 25.678 58.525 66.181 0.00 0.00 WT5 +ATOM 32821 H2 TIP3W1076 26.925 57.863 66.729 0.00 0.00 WT5 +ATOM 32822 OH2 TIP3W1077 9.730 6.041 60.003 0.00 0.00 WT5 +ATOM 32823 H1 TIP3W1077 9.812 6.872 59.534 0.00 0.00 WT5 +ATOM 32824 H2 TIP3W1077 9.392 5.429 59.350 0.00 0.00 WT5 +ATOM 32825 OH2 TIP3W1080 5.983 45.126 49.836 0.00 0.00 WT5 +ATOM 32826 H1 TIP3W1080 6.304 44.603 50.571 0.00 0.00 WT5 +ATOM 32827 H2 TIP3W1080 6.141 46.032 50.099 0.00 0.00 WT5 +ATOM 32828 OH2 TIP3W1098 60.118 50.124 44.577 0.00 0.00 WT5 +ATOM 32829 H1 TIP3W1098 60.744 50.194 43.856 0.00 0.00 WT5 +ATOM 32830 H2 TIP3W1098 60.376 50.816 45.187 0.00 0.00 WT5 +ATOM 32831 OH2 TIP3W1104 64.783 38.765 22.675 0.00 0.00 WT5 +ATOM 32832 H1 TIP3W1104 64.514 38.019 22.140 0.00 0.00 WT5 +ATOM 32833 H2 TIP3W1104 63.962 39.168 22.957 0.00 0.00 WT5 +ATOM 32834 OH2 TIP3W1111 45.640 32.273 13.758 0.00 0.00 WT5 +ATOM 32835 H1 TIP3W1111 46.020 31.892 14.550 0.00 0.00 WT5 +ATOM 32836 H2 TIP3W1111 44.801 31.825 13.655 0.00 0.00 WT5 +ATOM 32837 OH2 TIP3W1122 2.902 52.997 22.260 0.00 0.00 WT5 +ATOM 32838 H1 TIP3W1122 3.356 53.838 22.203 0.00 0.00 WT5 +ATOM 32839 H2 TIP3W1122 3.256 52.586 23.048 0.00 0.00 WT5 +ATOM 32840 OH2 TIP3W1125 53.809 2.289 70.486 0.00 0.00 WT5 +ATOM 32841 H1 TIP3W1125 54.695 1.927 70.480 0.00 0.00 WT5 +ATOM 32842 H2 TIP3W1125 53.785 2.877 69.731 0.00 0.00 WT5 +ATOM 32843 OH2 TIP3W1138 67.169 34.623 2.621 0.00 0.00 WT5 +ATOM 32844 H1 TIP3W1138 67.269 34.898 3.532 0.00 0.00 WT5 +ATOM 32845 H2 TIP3W1138 66.263 34.322 2.559 0.00 0.00 WT5 +ATOM 32846 OH2 TIP3W1153 5.575 29.811 32.345 0.00 0.00 WT5 +ATOM 32847 H1 TIP3W1153 4.767 29.427 32.685 0.00 0.00 WT5 +ATOM 32848 H2 TIP3W1153 6.107 29.979 33.123 0.00 0.00 WT5 +ATOM 32849 OH2 TIP3W1154 32.303 12.442 57.228 0.00 0.00 WT5 +ATOM 32850 H1 TIP3W1154 31.875 12.476 58.083 0.00 0.00 WT5 +ATOM 32851 H2 TIP3W1154 33.058 13.024 57.314 0.00 0.00 WT5 +ATOM 32852 OH2 TIP3W1163 6.396 36.611 10.421 0.00 0.00 WT5 +ATOM 32853 H1 TIP3W1163 6.351 36.669 9.467 0.00 0.00 WT5 +ATOM 32854 H2 TIP3W1163 6.585 37.505 10.707 0.00 0.00 WT5 +ATOM 32855 OH2 TIP3W1167 63.078 62.505 3.365 0.00 0.00 WT5 +ATOM 32856 H1 TIP3W1167 63.695 63.198 3.131 0.00 0.00 WT5 +ATOM 32857 H2 TIP3W1167 63.621 61.822 3.758 0.00 0.00 WT5 +ATOM 32858 OH2 TIP3W1168 6.274 13.694 18.293 0.00 0.00 WT5 +ATOM 32859 H1 TIP3W1168 5.585 13.702 17.628 0.00 0.00 WT5 +ATOM 32860 H2 TIP3W1168 6.838 14.432 18.063 0.00 0.00 WT5 +ATOM 32861 OH2 TIP3W1170 58.212 60.049 48.608 0.00 0.00 WT5 +ATOM 32862 H1 TIP3W1170 58.436 59.206 49.004 0.00 0.00 WT5 +ATOM 32863 H2 TIP3W1170 58.350 59.918 47.670 0.00 0.00 WT5 +ATOM 32864 OH2 TIP3W1173 58.078 19.955 2.401 0.00 0.00 WT5 +ATOM 32865 H1 TIP3W1173 58.566 20.722 2.101 0.00 0.00 WT5 +ATOM 32866 H2 TIP3W1173 58.311 19.868 3.325 0.00 0.00 WT5 +ATOM 32867 OH2 TIP3W1182 66.196 14.970 58.603 0.00 0.00 WT5 +ATOM 32868 H1 TIP3W1182 65.269 14.882 58.820 0.00 0.00 WT5 +ATOM 32869 H2 TIP3W1182 66.532 15.605 59.235 0.00 0.00 WT5 +ATOM 32870 OH2 TIP3W1186 48.955 42.528 57.143 0.00 0.00 WT5 +ATOM 32871 H1 TIP3W1186 49.207 42.702 58.049 0.00 0.00 WT5 +ATOM 32872 H2 TIP3W1186 49.780 42.539 56.658 0.00 0.00 WT5 +ATOM 32873 OH2 TIP3W1192 19.691 62.569 12.613 0.00 0.00 WT5 +ATOM 32874 H1 TIP3W1192 18.784 62.774 12.384 0.00 0.00 WT5 +ATOM 32875 H2 TIP3W1192 20.213 63.002 11.938 0.00 0.00 WT5 +ATOM 32876 OH2 TIP3W1194 30.843 66.327 58.280 0.00 0.00 WT5 +ATOM 32877 H1 TIP3W1194 30.465 65.737 57.628 0.00 0.00 WT5 +ATOM 32878 H2 TIP3W1194 30.087 66.729 58.707 0.00 0.00 WT5 +ATOM 32879 OH2 TIP3W1195 39.764 34.173 21.377 0.00 0.00 WT5 +ATOM 32880 H1 TIP3W1195 40.583 34.139 21.871 0.00 0.00 WT5 +ATOM 32881 H2 TIP3W1195 39.507 35.095 21.401 0.00 0.00 WT5 +ATOM 32882 OH2 TIP3W1201 28.681 54.393 50.488 0.00 0.00 WT5 +ATOM 32883 H1 TIP3W1201 28.927 54.802 49.659 0.00 0.00 WT5 +ATOM 32884 H2 TIP3W1201 29.271 54.784 51.133 0.00 0.00 WT5 +ATOM 32885 OH2 TIP3W1204 42.030 17.611 48.394 0.00 0.00 WT5 +ATOM 32886 H1 TIP3W1204 41.100 17.626 48.620 0.00 0.00 WT5 +ATOM 32887 H2 TIP3W1204 42.459 18.075 49.112 0.00 0.00 WT5 +ATOM 32888 OH2 TIP3W1206 23.972 64.177 25.173 0.00 0.00 WT5 +ATOM 32889 H1 TIP3W1206 24.366 63.381 25.530 0.00 0.00 WT5 +ATOM 32890 H2 TIP3W1206 23.814 64.730 25.937 0.00 0.00 WT5 +ATOM 32891 OH2 TIP3W1207 57.024 41.610 16.766 0.00 0.00 WT5 +ATOM 32892 H1 TIP3W1207 56.169 42.016 16.909 0.00 0.00 WT5 +ATOM 32893 H2 TIP3W1207 57.210 41.146 17.582 0.00 0.00 WT5 +ATOM 32894 OH2 TIP3W1209 37.942 23.350 22.166 0.00 0.00 WT5 +ATOM 32895 H1 TIP3W1209 37.056 23.708 22.123 0.00 0.00 WT5 +ATOM 32896 H2 TIP3W1209 37.815 22.415 22.327 0.00 0.00 WT5 +ATOM 32897 OH2 TIP3W1213 8.867 64.398 30.858 0.00 0.00 WT5 +ATOM 32898 H1 TIP3W1213 8.786 65.338 31.019 0.00 0.00 WT5 +ATOM 32899 H2 TIP3W1213 8.691 64.299 29.922 0.00 0.00 WT5 +ATOM 32900 OH2 TIP3W1216 18.340 70.434 16.867 0.00 0.00 WT5 +ATOM 32901 H1 TIP3W1216 18.609 70.054 17.703 0.00 0.00 WT5 +ATOM 32902 H2 TIP3W1216 17.423 70.677 16.998 0.00 0.00 WT5 +ATOM 32903 OH2 TIP3W1217 18.660 39.096 69.944 0.00 0.00 WT5 +ATOM 32904 H1 TIP3W1217 18.317 39.050 69.052 0.00 0.00 WT5 +ATOM 32905 H2 TIP3W1217 19.328 39.781 69.910 0.00 0.00 WT5 +ATOM 32906 OH2 TIP3W1235 70.094 50.830 0.819 0.00 0.00 WT5 +ATOM 32907 H1 TIP3W1235 69.905 50.619 1.733 0.00 0.00 WT5 +ATOM 32908 H2 TIP3W1235 70.268 49.983 0.408 0.00 0.00 WT5 +ATOM 32909 OH2 TIP3W1240 9.225 43.104 28.937 0.00 0.00 WT5 +ATOM 32910 H1 TIP3W1240 9.384 42.165 29.036 0.00 0.00 WT5 +ATOM 32911 H2 TIP3W1240 10.001 43.520 29.312 0.00 0.00 WT5 +ATOM 32912 OH2 TIP3W1248 44.726 4.446 4.011 0.00 0.00 WT5 +ATOM 32913 H1 TIP3W1248 44.798 5.351 3.709 0.00 0.00 WT5 +ATOM 32914 H2 TIP3W1248 43.800 4.338 4.229 0.00 0.00 WT5 +ATOM 32915 OH2 TIP3W1249 69.773 28.591 41.454 0.00 0.00 WT5 +ATOM 32916 H1 TIP3W1249 69.447 28.266 40.614 0.00 0.00 WT5 +ATOM 32917 H2 TIP3W1249 69.313 29.420 41.585 0.00 0.00 WT5 +ATOM 32918 OH2 TIP3W1252 58.078 6.835 48.846 0.00 0.00 WT5 +ATOM 32919 H1 TIP3W1252 58.325 5.976 49.187 0.00 0.00 WT5 +ATOM 32920 H2 TIP3W1252 58.114 6.735 47.895 0.00 0.00 WT5 +ATOM 32921 OH2 TIP3W1257 44.553 67.752 50.567 0.00 0.00 WT5 +ATOM 32922 H1 TIP3W1257 45.060 67.472 49.805 0.00 0.00 WT5 +ATOM 32923 H2 TIP3W1257 43.645 67.550 50.339 0.00 0.00 WT5 +ATOM 32924 OH2 TIP3W1258 65.178 4.185 13.443 0.00 0.00 WT5 +ATOM 32925 H1 TIP3W1258 65.631 3.346 13.529 0.00 0.00 WT5 +ATOM 32926 H2 TIP3W1258 64.722 4.126 12.603 0.00 0.00 WT5 +ATOM 32927 OH2 TIP3W1269 66.294 1.380 13.681 0.00 0.00 WT5 +ATOM 32928 H1 TIP3W1269 67.190 1.556 13.393 0.00 0.00 WT5 +ATOM 32929 H2 TIP3W1269 66.385 1.109 14.595 0.00 0.00 WT5 +ATOM 32930 OH2 TIP3W1273 66.179 39.752 37.861 0.00 0.00 WT5 +ATOM 32931 H1 TIP3W1273 65.870 40.071 37.013 0.00 0.00 WT5 +ATOM 32932 H2 TIP3W1273 67.132 39.837 37.817 0.00 0.00 WT5 +ATOM 32933 OH2 TIP3W1275 41.240 14.836 8.490 0.00 0.00 WT5 +ATOM 32934 H1 TIP3W1275 41.132 14.020 8.001 0.00 0.00 WT5 +ATOM 32935 H2 TIP3W1275 42.118 15.140 8.260 0.00 0.00 WT5 +ATOM 32936 OH2 TIP3W1277 50.633 11.563 6.303 0.00 0.00 WT5 +ATOM 32937 H1 TIP3W1277 51.274 11.963 5.716 0.00 0.00 WT5 +ATOM 32938 H2 TIP3W1277 51.130 10.906 6.791 0.00 0.00 WT5 +ATOM 32939 OH2 TIP3W1278 23.571 18.063 1.724 0.00 0.00 WT5 +ATOM 32940 H1 TIP3W1278 24.239 17.538 1.283 0.00 0.00 WT5 +ATOM 32941 H2 TIP3W1278 23.779 17.985 2.655 0.00 0.00 WT5 +ATOM 32942 OH2 TIP3W1281 20.132 65.738 20.331 0.00 0.00 WT5 +ATOM 32943 H1 TIP3W1281 19.657 66.196 19.637 0.00 0.00 WT5 +ATOM 32944 H2 TIP3W1281 21.044 66.005 20.215 0.00 0.00 WT5 +ATOM 32945 OH2 TIP3W1285 47.995 51.111 3.958 0.00 0.00 WT5 +ATOM 32946 H1 TIP3W1285 48.607 51.788 4.246 0.00 0.00 WT5 +ATOM 32947 H2 TIP3W1285 48.284 50.318 4.411 0.00 0.00 WT5 +ATOM 32948 OH2 TIP3W1287 8.176 62.854 48.598 0.00 0.00 WT5 +ATOM 32949 H1 TIP3W1287 9.054 62.940 48.227 0.00 0.00 WT5 +ATOM 32950 H2 TIP3W1287 8.276 63.113 49.514 0.00 0.00 WT5 +ATOM 32951 OH2 TIP3W1295 10.821 34.167 43.318 0.00 0.00 WT5 +ATOM 32952 H1 TIP3W1295 10.326 34.603 44.012 0.00 0.00 WT5 +ATOM 32953 H2 TIP3W1295 10.426 34.484 42.506 0.00 0.00 WT5 +ATOM 32954 OH2 TIP3W1298 41.695 24.576 25.640 0.00 0.00 WT5 +ATOM 32955 H1 TIP3W1298 41.871 25.409 26.076 0.00 0.00 WT5 +ATOM 32956 H2 TIP3W1298 41.074 24.795 24.945 0.00 0.00 WT5 +ATOM 32957 OH2 TIP3W1301 28.378 4.558 19.500 0.00 0.00 WT5 +ATOM 32958 H1 TIP3W1301 27.530 5.002 19.484 0.00 0.00 WT5 +ATOM 32959 H2 TIP3W1301 28.222 3.728 19.050 0.00 0.00 WT5 +ATOM 32960 OH2 TIP3W1303 49.640 61.798 57.526 0.00 0.00 WT5 +ATOM 32961 H1 TIP3W1303 50.158 62.401 56.993 0.00 0.00 WT5 +ATOM 32962 H2 TIP3W1303 48.954 61.485 56.936 0.00 0.00 WT5 +ATOM 32963 OH2 TIP3W1312 58.541 52.746 61.561 0.00 0.00 WT5 +ATOM 32964 H1 TIP3W1312 58.135 53.112 60.775 0.00 0.00 WT5 +ATOM 32965 H2 TIP3W1312 58.047 53.129 62.286 0.00 0.00 WT5 +ATOM 32966 OH2 TIP3W1315 23.092 63.870 42.409 0.00 0.00 WT5 +ATOM 32967 H1 TIP3W1315 22.195 63.744 42.717 0.00 0.00 WT5 +ATOM 32968 H2 TIP3W1315 23.427 64.597 42.934 0.00 0.00 WT5 +ATOM 32969 OH2 TIP3W1318 54.309 32.891 49.074 0.00 0.00 WT5 +ATOM 32970 H1 TIP3W1318 54.089 32.786 49.999 0.00 0.00 WT5 +ATOM 32971 H2 TIP3W1318 54.388 31.996 48.743 0.00 0.00 WT5 +ATOM 32972 OH2 TIP3W1328 33.121 58.177 50.648 0.00 0.00 WT5 +ATOM 32973 H1 TIP3W1328 32.712 57.660 51.342 0.00 0.00 WT5 +ATOM 32974 H2 TIP3W1328 33.820 58.660 51.089 0.00 0.00 WT5 +ATOM 32975 OH2 TIP3W1336 59.385 34.384 66.425 0.00 0.00 WT5 +ATOM 32976 H1 TIP3W1336 60.137 34.958 66.570 0.00 0.00 WT5 +ATOM 32977 H2 TIP3W1336 59.155 34.065 67.298 0.00 0.00 WT5 +ATOM 32978 OH2 TIP3W1345 39.927 61.895 20.476 0.00 0.00 WT5 +ATOM 32979 H1 TIP3W1345 39.685 62.776 20.189 0.00 0.00 WT5 +ATOM 32980 H2 TIP3W1345 39.571 61.825 21.362 0.00 0.00 WT5 +ATOM 32981 OH2 TIP3W1354 41.027 14.791 43.864 0.00 0.00 WT5 +ATOM 32982 H1 TIP3W1354 40.485 14.583 44.625 0.00 0.00 WT5 +ATOM 32983 H2 TIP3W1354 40.449 15.290 43.287 0.00 0.00 WT5 +ATOM 32984 OH2 TIP3W1356 27.165 33.631 57.546 0.00 0.00 WT5 +ATOM 32985 H1 TIP3W1356 27.176 33.777 58.492 0.00 0.00 WT5 +ATOM 32986 H2 TIP3W1356 27.538 34.431 57.175 0.00 0.00 WT5 +ATOM 32987 OH2 TIP3W1358 63.243 14.290 13.690 0.00 0.00 WT5 +ATOM 32988 H1 TIP3W1358 64.093 14.191 13.262 0.00 0.00 WT5 +ATOM 32989 H2 TIP3W1358 62.610 14.285 12.972 0.00 0.00 WT5 +ATOM 32990 OH2 TIP3W1366 7.815 56.546 66.576 0.00 0.00 WT5 +ATOM 32991 H1 TIP3W1366 7.436 56.129 65.802 0.00 0.00 WT5 +ATOM 32992 H2 TIP3W1366 7.221 57.269 66.775 0.00 0.00 WT5 +ATOM 32993 OH2 TIP3W1370 36.167 41.426 4.420 0.00 0.00 WT5 +ATOM 32994 H1 TIP3W1370 36.637 40.841 5.014 0.00 0.00 WT5 +ATOM 32995 H2 TIP3W1370 36.445 41.153 3.545 0.00 0.00 WT5 +ATOM 32996 OH2 TIP3W1372 17.884 3.523 53.694 0.00 0.00 WT5 +ATOM 32997 H1 TIP3W1372 17.264 4.252 53.718 0.00 0.00 WT5 +ATOM 32998 H2 TIP3W1372 18.263 3.502 54.573 0.00 0.00 WT5 +ATOM 32999 OH2 TIP3W1373 14.305 36.342 46.426 0.00 0.00 WT5 +ATOM 33000 H1 TIP3W1373 13.489 36.604 45.999 0.00 0.00 WT5 +ATOM 33001 H2 TIP3W1373 14.064 35.583 46.958 0.00 0.00 WT5 +ATOM 33002 OH2 TIP3W1374 54.133 47.070 64.877 0.00 0.00 WT5 +ATOM 33003 H1 TIP3W1374 54.800 46.391 64.973 0.00 0.00 WT5 +ATOM 33004 H2 TIP3W1374 53.768 46.927 64.004 0.00 0.00 WT5 +ATOM 33005 OH2 TIP3W1381 59.251 38.825 9.442 0.00 0.00 WT5 +ATOM 33006 H1 TIP3W1381 59.125 39.615 9.967 0.00 0.00 WT5 +ATOM 33007 H2 TIP3W1381 59.611 38.184 10.054 0.00 0.00 WT5 +ATOM 33008 OH2 TIP3W1382 69.160 24.605 38.036 0.00 0.00 WT5 +ATOM 33009 H1 TIP3W1382 69.514 24.083 38.756 0.00 0.00 WT5 +ATOM 33010 H2 TIP3W1382 68.445 25.105 38.431 0.00 0.00 WT5 +ATOM 33011 OH2 TIP3W1383 2.114 67.980 34.719 0.00 0.00 WT5 +ATOM 33012 H1 TIP3W1383 2.175 67.553 33.865 0.00 0.00 WT5 +ATOM 33013 H2 TIP3W1383 1.378 68.585 34.633 0.00 0.00 WT5 +ATOM 33014 OH2 TIP3W1387 63.609 69.422 34.771 0.00 0.00 WT5 +ATOM 33015 H1 TIP3W1387 63.312 68.879 34.042 0.00 0.00 WT5 +ATOM 33016 H2 TIP3W1387 62.866 69.443 35.374 0.00 0.00 WT5 +ATOM 33017 OH2 TIP3W1395 66.705 4.256 65.664 0.00 0.00 WT5 +ATOM 33018 H1 TIP3W1395 67.032 4.384 66.555 0.00 0.00 WT5 +ATOM 33019 H2 TIP3W1395 66.677 3.306 65.552 0.00 0.00 WT5 +ATOM 33020 OH2 TIP3W1399 61.712 35.670 67.003 0.00 0.00 WT5 +ATOM 33021 H1 TIP3W1399 62.300 35.702 67.758 0.00 0.00 WT5 +ATOM 33022 H2 TIP3W1399 62.221 36.048 66.286 0.00 0.00 WT5 +ATOM 33023 OH2 TIP3W1401 30.734 20.531 29.794 0.00 0.00 WT5 +ATOM 33024 H1 TIP3W1401 30.631 20.374 28.856 0.00 0.00 WT5 +ATOM 33025 H2 TIP3W1401 31.365 19.871 30.080 0.00 0.00 WT5 +ATOM 33026 OH2 TIP3W1408 25.290 53.762 28.620 0.00 0.00 WT5 +ATOM 33027 H1 TIP3W1408 24.390 53.971 28.372 0.00 0.00 WT5 +ATOM 33028 H2 TIP3W1408 25.279 52.820 28.791 0.00 0.00 WT5 +ATOM 33029 OH2 TIP3W1409 26.155 27.466 11.694 0.00 0.00 WT5 +ATOM 33030 H1 TIP3W1409 25.738 28.175 11.205 0.00 0.00 WT5 +ATOM 33031 H2 TIP3W1409 27.043 27.419 11.339 0.00 0.00 WT5 +ATOM 33032 OH2 TIP3W1414 29.499 37.900 63.518 0.00 0.00 WT5 +ATOM 33033 H1 TIP3W1414 28.605 38.230 63.434 0.00 0.00 WT5 +ATOM 33034 H2 TIP3W1414 30.048 38.605 63.173 0.00 0.00 WT5 +ATOM 33035 OH2 TIP3W1429 55.093 3.420 28.562 0.00 0.00 WT5 +ATOM 33036 H1 TIP3W1429 55.366 4.114 29.162 0.00 0.00 WT5 +ATOM 33037 H2 TIP3W1429 55.046 2.635 29.108 0.00 0.00 WT5 +ATOM 33038 OH2 TIP3W1433 43.189 15.322 51.842 0.00 0.00 WT5 +ATOM 33039 H1 TIP3W1433 43.628 14.611 52.308 0.00 0.00 WT5 +ATOM 33040 H2 TIP3W1433 42.258 15.112 51.906 0.00 0.00 WT5 +ATOM 33041 OH2 TIP3W1436 5.443 62.198 1.779 0.00 0.00 WT5 +ATOM 33042 H1 TIP3W1436 5.358 61.498 2.427 0.00 0.00 WT5 +ATOM 33043 H2 TIP3W1436 6.361 62.466 1.835 0.00 0.00 WT5 +ATOM 33044 OH2 TIP3W1440 34.815 11.256 51.361 0.00 0.00 WT5 +ATOM 33045 H1 TIP3W1440 34.701 11.058 50.432 0.00 0.00 WT5 +ATOM 33046 H2 TIP3W1440 35.224 10.471 51.725 0.00 0.00 WT5 +ATOM 33047 OH2 TIP3W1445 33.749 22.226 43.036 0.00 0.00 WT5 +ATOM 33048 H1 TIP3W1445 33.348 21.836 43.812 0.00 0.00 WT5 +ATOM 33049 H2 TIP3W1445 34.689 22.094 43.160 0.00 0.00 WT5 +ATOM 33050 OH2 TIP3W1447 67.012 63.282 51.031 0.00 0.00 WT5 +ATOM 33051 H1 TIP3W1447 67.096 63.517 50.107 0.00 0.00 WT5 +ATOM 33052 H2 TIP3W1447 67.875 63.464 51.404 0.00 0.00 WT5 +ATOM 33053 OH2 TIP3W1451 21.433 17.910 4.103 0.00 0.00 WT5 +ATOM 33054 H1 TIP3W1451 20.511 18.116 3.950 0.00 0.00 WT5 +ATOM 33055 H2 TIP3W1451 21.537 17.961 5.053 0.00 0.00 WT5 +ATOM 33056 OH2 TIP3W1459 23.911 55.238 43.678 0.00 0.00 WT5 +ATOM 33057 H1 TIP3W1459 24.356 54.551 43.182 0.00 0.00 WT5 +ATOM 33058 H2 TIP3W1459 24.578 55.912 43.807 0.00 0.00 WT5 +ATOM 33059 OH2 TIP3W1462 36.514 67.682 54.222 0.00 0.00 WT5 +ATOM 33060 H1 TIP3W1462 36.062 67.922 53.413 0.00 0.00 WT5 +ATOM 33061 H2 TIP3W1462 36.055 66.901 54.531 0.00 0.00 WT5 +ATOM 33062 OH2 TIP3W1466 64.901 4.397 56.086 0.00 0.00 WT5 +ATOM 33063 H1 TIP3W1466 64.133 4.842 55.725 0.00 0.00 WT5 +ATOM 33064 H2 TIP3W1466 65.565 4.472 55.402 0.00 0.00 WT5 +ATOM 33065 OH2 TIP3W1473 12.394 34.602 47.533 0.00 0.00 WT5 +ATOM 33066 H1 TIP3W1473 12.980 34.089 46.977 0.00 0.00 WT5 +ATOM 33067 H2 TIP3W1473 12.087 33.982 48.194 0.00 0.00 WT5 +ATOM 33068 OH2 TIP3W1476 55.917 42.988 5.669 0.00 0.00 WT5 +ATOM 33069 H1 TIP3W1476 55.625 43.247 6.543 0.00 0.00 WT5 +ATOM 33070 H2 TIP3W1476 56.871 42.942 5.739 0.00 0.00 WT5 +ATOM 33071 OH2 TIP3W1477 22.201 57.629 69.559 0.00 0.00 WT5 +ATOM 33072 H1 TIP3W1477 22.497 58.193 68.844 0.00 0.00 WT5 +ATOM 33073 H2 TIP3W1477 22.850 56.926 69.594 0.00 0.00 WT5 +ATOM 33074 OH2 TIP3W1480 5.341 15.345 44.446 0.00 0.00 WT5 +ATOM 33075 H1 TIP3W1480 4.746 16.094 44.489 0.00 0.00 WT5 +ATOM 33076 H2 TIP3W1480 4.764 14.583 44.401 0.00 0.00 WT5 +ATOM 33077 OH2 TIP3W1483 39.889 8.124 62.150 0.00 0.00 WT5 +ATOM 33078 H1 TIP3W1483 39.011 7.926 61.826 0.00 0.00 WT5 +ATOM 33079 H2 TIP3W1483 40.389 7.322 61.996 0.00 0.00 WT5 +ATOM 33080 OH2 TIP3W1486 20.703 34.606 49.459 0.00 0.00 WT5 +ATOM 33081 H1 TIP3W1486 20.626 35.466 49.872 0.00 0.00 WT5 +ATOM 33082 H2 TIP3W1486 20.065 34.061 49.921 0.00 0.00 WT5 +ATOM 33083 OH2 TIP3W1492 6.292 25.398 33.634 0.00 0.00 WT5 +ATOM 33084 H1 TIP3W1492 6.716 25.722 34.429 0.00 0.00 WT5 +ATOM 33085 H2 TIP3W1492 6.973 24.895 33.187 0.00 0.00 WT5 +ATOM 33086 OH2 TIP3W1493 1.139 28.551 59.482 0.00 0.00 WT5 +ATOM 33087 H1 TIP3W1493 0.403 27.983 59.711 0.00 0.00 WT5 +ATOM 33088 H2 TIP3W1493 0.999 28.765 58.560 0.00 0.00 WT5 +ATOM 33089 OH2 TIP3W1501 56.237 51.755 49.240 0.00 0.00 WT5 +ATOM 33090 H1 TIP3W1501 55.839 52.217 48.502 0.00 0.00 WT5 +ATOM 33091 H2 TIP3W1501 55.729 52.035 50.001 0.00 0.00 WT5 +ATOM 33092 OH2 TIP3W1508 40.950 40.246 61.718 0.00 0.00 WT5 +ATOM 33093 H1 TIP3W1508 40.212 39.642 61.804 0.00 0.00 WT5 +ATOM 33094 H2 TIP3W1508 41.708 39.680 61.569 0.00 0.00 WT5 +ATOM 33095 OH2 TIP3W1509 32.347 28.271 2.656 0.00 0.00 WT5 +ATOM 33096 H1 TIP3W1509 32.164 27.615 3.329 0.00 0.00 WT5 +ATOM 33097 H2 TIP3W1509 33.132 27.948 2.213 0.00 0.00 WT5 +ATOM 33098 OH2 TIP3W1514 8.996 15.448 8.874 0.00 0.00 WT5 +ATOM 33099 H1 TIP3W1514 8.827 14.645 8.382 0.00 0.00 WT5 +ATOM 33100 H2 TIP3W1514 9.906 15.667 8.670 0.00 0.00 WT5 +ATOM 33101 OH2 TIP3W1518 32.256 27.947 6.438 0.00 0.00 WT5 +ATOM 33102 H1 TIP3W1518 32.942 28.599 6.291 0.00 0.00 WT5 +ATOM 33103 H2 TIP3W1518 32.727 27.161 6.713 0.00 0.00 WT5 +ATOM 33104 OH2 TIP3W1522 30.177 51.381 41.014 0.00 0.00 WT5 +ATOM 33105 H1 TIP3W1522 30.574 50.587 40.656 0.00 0.00 WT5 +ATOM 33106 H2 TIP3W1522 29.745 51.092 41.818 0.00 0.00 WT5 +ATOM 33107 OH2 TIP3W1524 15.228 45.501 41.865 0.00 0.00 WT5 +ATOM 33108 H1 TIP3W1524 15.932 45.495 42.514 0.00 0.00 WT5 +ATOM 33109 H2 TIP3W1524 14.862 46.384 41.916 0.00 0.00 WT5 +ATOM 33110 OH2 TIP3W1527 12.779 30.271 42.339 0.00 0.00 WT5 +ATOM 33111 H1 TIP3W1527 12.872 29.349 42.578 0.00 0.00 WT5 +ATOM 33112 H2 TIP3W1527 13.092 30.318 41.436 0.00 0.00 WT5 +ATOM 33113 OH2 TIP3W1546 62.154 29.178 23.085 0.00 0.00 WT5 +ATOM 33114 H1 TIP3W1546 62.486 29.403 22.216 0.00 0.00 WT5 +ATOM 33115 H2 TIP3W1546 62.361 28.249 23.187 0.00 0.00 WT5 +ATOM 33116 OH2 TIP3W1557 9.145 36.788 8.844 0.00 0.00 WT5 +ATOM 33117 H1 TIP3W1557 8.335 37.258 8.645 0.00 0.00 WT5 +ATOM 33118 H2 TIP3W1557 8.906 35.863 8.787 0.00 0.00 WT5 +ATOM 33119 OH2 TIP3W1573 55.878 55.296 20.336 0.00 0.00 WT5 +ATOM 33120 H1 TIP3W1573 55.964 55.133 21.275 0.00 0.00 WT5 +ATOM 33121 H2 TIP3W1573 56.775 55.445 20.035 0.00 0.00 WT5 +ATOM 33122 OH2 TIP3W1574 12.343 62.082 49.479 0.00 0.00 WT5 +ATOM 33123 H1 TIP3W1574 12.942 61.559 48.946 0.00 0.00 WT5 +ATOM 33124 H2 TIP3W1574 11.699 62.417 48.855 0.00 0.00 WT5 +ATOM 33125 OH2 TIP3W1589 44.236 36.105 11.612 0.00 0.00 WT5 +ATOM 33126 H1 TIP3W1589 43.788 35.674 12.340 0.00 0.00 WT5 +ATOM 33127 H2 TIP3W1589 45.057 36.421 11.988 0.00 0.00 WT5 +ATOM 33128 OH2 TIP3W1592 66.816 65.612 37.200 0.00 0.00 WT5 +ATOM 33129 H1 TIP3W1592 65.984 65.927 37.553 0.00 0.00 WT5 +ATOM 33130 H2 TIP3W1592 67.262 65.219 37.950 0.00 0.00 WT5 +ATOM 33131 OH2 TIP3W1599 32.004 35.365 19.805 0.00 0.00 WT5 +ATOM 33132 H1 TIP3W1599 32.223 34.439 19.703 0.00 0.00 WT5 +ATOM 33133 H2 TIP3W1599 31.048 35.392 19.750 0.00 0.00 WT5 +ATOM 33134 OH2 TIP3W1600 41.624 27.517 5.903 0.00 0.00 WT5 +ATOM 33135 H1 TIP3W1600 40.995 27.380 6.612 0.00 0.00 WT5 +ATOM 33136 H2 TIP3W1600 41.511 28.434 5.655 0.00 0.00 WT5 +ATOM 33137 OH2 TIP3W1612 4.586 12.266 62.601 0.00 0.00 WT5 +ATOM 33138 H1 TIP3W1612 4.398 12.687 61.763 0.00 0.00 WT5 +ATOM 33139 H2 TIP3W1612 5.147 11.523 62.377 0.00 0.00 WT5 +ATOM 33140 OH2 TIP3W1613 55.702 67.717 52.500 0.00 0.00 WT5 +ATOM 33141 H1 TIP3W1613 56.612 67.782 52.791 0.00 0.00 WT5 +ATOM 33142 H2 TIP3W1613 55.641 66.852 52.095 0.00 0.00 WT5 +ATOM 33143 OH2 TIP3W1615 54.850 41.872 65.262 0.00 0.00 WT5 +ATOM 33144 H1 TIP3W1615 55.260 41.905 66.126 0.00 0.00 WT5 +ATOM 33145 H2 TIP3W1615 54.092 42.452 65.333 0.00 0.00 WT5 +ATOM 33146 OH2 TIP3W1618 20.685 22.026 60.979 0.00 0.00 WT5 +ATOM 33147 H1 TIP3W1618 20.026 21.731 60.350 0.00 0.00 WT5 +ATOM 33148 H2 TIP3W1618 21.497 22.068 60.473 0.00 0.00 WT5 +ATOM 33149 OH2 TIP3W1624 65.256 69.622 38.656 0.00 0.00 WT5 +ATOM 33150 H1 TIP3W1624 65.804 69.401 37.903 0.00 0.00 WT5 +ATOM 33151 H2 TIP3W1624 64.360 69.579 38.321 0.00 0.00 WT5 +ATOM 33152 OH2 TIP3W1625 65.639 38.989 16.584 0.00 0.00 WT5 +ATOM 33153 H1 TIP3W1625 66.470 38.843 16.132 0.00 0.00 WT5 +ATOM 33154 H2 TIP3W1625 65.706 38.470 17.385 0.00 0.00 WT5 +ATOM 33155 OH2 TIP3W1627 3.688 56.185 4.688 0.00 0.00 WT5 +ATOM 33156 H1 TIP3W1627 3.351 56.076 3.799 0.00 0.00 WT5 +ATOM 33157 H2 TIP3W1627 3.435 55.381 5.142 0.00 0.00 WT5 +ATOM 33158 OH2 TIP3W1629 17.569 47.026 54.490 0.00 0.00 WT5 +ATOM 33159 H1 TIP3W1629 16.889 47.446 53.964 0.00 0.00 WT5 +ATOM 33160 H2 TIP3W1629 18.339 47.584 54.378 0.00 0.00 WT5 +ATOM 33161 OH2 TIP3W1631 63.530 17.866 47.151 0.00 0.00 WT5 +ATOM 33162 H1 TIP3W1631 63.386 17.753 46.212 0.00 0.00 WT5 +ATOM 33163 H2 TIP3W1631 64.251 18.493 47.210 0.00 0.00 WT5 +ATOM 33164 OH2 TIP3W1636 70.520 16.804 32.087 0.00 0.00 WT5 +ATOM 33165 H1 TIP3W1636 70.421 17.567 31.517 0.00 0.00 WT5 +ATOM 33166 H2 TIP3W1636 71.443 16.812 32.340 0.00 0.00 WT5 +ATOM 33167 OH2 TIP3W1642 3.649 34.800 13.759 0.00 0.00 WT5 +ATOM 33168 H1 TIP3W1642 3.635 34.715 14.712 0.00 0.00 WT5 +ATOM 33169 H2 TIP3W1642 3.061 34.112 13.448 0.00 0.00 WT5 +ATOM 33170 OH2 TIP3W1643 2.995 60.182 17.761 0.00 0.00 WT5 +ATOM 33171 H1 TIP3W1643 2.321 59.654 18.187 0.00 0.00 WT5 +ATOM 33172 H2 TIP3W1643 2.748 61.087 17.951 0.00 0.00 WT5 +ATOM 33173 OH2 TIP3W1647 64.783 3.759 47.406 0.00 0.00 WT5 +ATOM 33174 H1 TIP3W1647 64.544 2.836 47.327 0.00 0.00 WT5 +ATOM 33175 H2 TIP3W1647 64.960 4.038 46.507 0.00 0.00 WT5 +ATOM 33176 OH2 TIP3W1648 1.272 33.605 58.268 0.00 0.00 WT5 +ATOM 33177 H1 TIP3W1648 2.114 33.835 58.661 0.00 0.00 WT5 +ATOM 33178 H2 TIP3W1648 0.964 32.857 58.780 0.00 0.00 WT5 +ATOM 33179 OH2 TIP3W1651 63.096 35.898 13.432 0.00 0.00 WT5 +ATOM 33180 H1 TIP3W1651 63.150 36.106 14.364 0.00 0.00 WT5 +ATOM 33181 H2 TIP3W1651 62.599 35.081 13.397 0.00 0.00 WT5 +ATOM 33182 OH2 TIP3W1656 50.038 29.414 56.911 0.00 0.00 WT5 +ATOM 33183 H1 TIP3W1656 49.296 29.705 57.442 0.00 0.00 WT5 +ATOM 33184 H2 TIP3W1656 50.496 28.782 57.465 0.00 0.00 WT5 +ATOM 33185 OH2 TIP3W1664 33.463 70.114 62.596 0.00 0.00 WT5 +ATOM 33186 H1 TIP3W1664 32.637 69.629 62.606 0.00 0.00 WT5 +ATOM 33187 H2 TIP3W1664 33.600 70.372 63.507 0.00 0.00 WT5 +ATOM 33188 OH2 TIP3W1678 30.027 23.635 55.012 0.00 0.00 WT5 +ATOM 33189 H1 TIP3W1678 30.498 24.396 55.351 0.00 0.00 WT5 +ATOM 33190 H2 TIP3W1678 29.661 23.931 54.179 0.00 0.00 WT5 +ATOM 33191 OH2 TIP3W1691 15.191 16.125 18.694 0.00 0.00 WT5 +ATOM 33192 H1 TIP3W1691 16.101 15.943 18.462 0.00 0.00 WT5 +ATOM 33193 H2 TIP3W1691 15.050 15.645 19.510 0.00 0.00 WT5 +ATOM 33194 OH2 TIP3W1697 70.214 27.404 35.811 0.00 0.00 WT5 +ATOM 33195 H1 TIP3W1697 70.669 27.006 36.553 0.00 0.00 WT5 +ATOM 33196 H2 TIP3W1697 70.749 28.163 35.580 0.00 0.00 WT5 +ATOM 33197 OH2 TIP3W1698 66.079 65.319 61.291 0.00 0.00 WT5 +ATOM 33198 H1 TIP3W1698 66.743 65.876 61.696 0.00 0.00 WT5 +ATOM 33199 H2 TIP3W1698 66.479 64.450 61.261 0.00 0.00 WT5 +ATOM 33200 OH2 TIP3W1706 70.532 68.453 66.407 0.00 0.00 WT5 +ATOM 33201 H1 TIP3W1706 69.836 67.871 66.102 0.00 0.00 WT5 +ATOM 33202 H2 TIP3W1706 70.115 69.313 66.470 0.00 0.00 WT5 +ATOM 33203 OH2 TIP3W1718 4.503 6.675 31.909 0.00 0.00 WT5 +ATOM 33204 H1 TIP3W1718 4.198 6.824 32.804 0.00 0.00 WT5 +ATOM 33205 H2 TIP3W1718 4.075 7.358 31.393 0.00 0.00 WT5 +ATOM 33206 OH2 TIP3W1725 58.390 47.358 53.803 0.00 0.00 WT5 +ATOM 33207 H1 TIP3W1725 58.781 47.596 52.962 0.00 0.00 WT5 +ATOM 33208 H2 TIP3W1725 57.803 46.631 53.598 0.00 0.00 WT5 +ATOM 33209 OH2 TIP3W1728 69.227 44.994 51.949 0.00 0.00 WT5 +ATOM 33210 H1 TIP3W1728 69.605 45.592 52.593 0.00 0.00 WT5 +ATOM 33211 H2 TIP3W1728 68.437 45.440 51.642 0.00 0.00 WT5 +ATOM 33212 OH2 TIP3W1733 33.560 38.841 29.346 0.00 0.00 WT5 +ATOM 33213 H1 TIP3W1733 34.361 38.723 28.836 0.00 0.00 WT5 +ATOM 33214 H2 TIP3W1733 33.521 39.781 29.519 0.00 0.00 WT5 +ATOM 33215 OH2 TIP3W1737 68.436 47.268 62.435 0.00 0.00 WT5 +ATOM 33216 H1 TIP3W1737 68.630 47.465 61.518 0.00 0.00 WT5 +ATOM 33217 H2 TIP3W1737 67.774 46.578 62.397 0.00 0.00 WT5 +ATOM 33218 OH2 TIP3W1751 32.453 14.793 44.992 0.00 0.00 WT5 +ATOM 33219 H1 TIP3W1751 31.872 15.541 44.853 0.00 0.00 WT5 +ATOM 33220 H2 TIP3W1751 32.104 14.359 45.770 0.00 0.00 WT5 +ATOM 33221 OH2 TIP3W1754 44.547 49.598 45.048 0.00 0.00 WT5 +ATOM 33222 H1 TIP3W1754 44.121 48.943 45.600 0.00 0.00 WT5 +ATOM 33223 H2 TIP3W1754 44.425 49.276 44.155 0.00 0.00 WT5 +ATOM 33224 OH2 TIP3W1756 66.643 19.086 66.679 0.00 0.00 WT5 +ATOM 33225 H1 TIP3W1756 66.694 19.951 66.273 0.00 0.00 WT5 +ATOM 33226 H2 TIP3W1756 66.519 18.483 65.945 0.00 0.00 WT5 +ATOM 33227 OH2 TIP3W1758 10.056 36.513 50.348 0.00 0.00 WT5 +ATOM 33228 H1 TIP3W1758 10.307 36.717 49.447 0.00 0.00 WT5 +ATOM 33229 H2 TIP3W1758 9.109 36.655 50.371 0.00 0.00 WT5 +ATOM 33230 OH2 TIP3W1763 52.952 49.808 58.096 0.00 0.00 WT5 +ATOM 33231 H1 TIP3W1763 52.759 49.988 59.016 0.00 0.00 WT5 +ATOM 33232 H2 TIP3W1763 53.671 49.176 58.121 0.00 0.00 WT5 +ATOM 33233 OH2 TIP3W1764 23.302 19.488 58.790 0.00 0.00 WT5 +ATOM 33234 H1 TIP3W1764 24.220 19.256 58.934 0.00 0.00 WT5 +ATOM 33235 H2 TIP3W1764 23.281 20.442 58.868 0.00 0.00 WT5 +ATOM 33236 OH2 TIP3W1769 28.478 26.489 46.312 0.00 0.00 WT5 +ATOM 33237 H1 TIP3W1769 29.161 26.425 46.979 0.00 0.00 WT5 +ATOM 33238 H2 TIP3W1769 27.923 27.212 46.604 0.00 0.00 WT5 +ATOM 33239 OH2 TIP3W1771 33.202 54.451 47.213 0.00 0.00 WT5 +ATOM 33240 H1 TIP3W1771 33.523 54.990 46.490 0.00 0.00 WT5 +ATOM 33241 H2 TIP3W1771 33.784 54.660 47.944 0.00 0.00 WT5 +ATOM 33242 OH2 TIP3W1775 16.110 41.213 46.015 0.00 0.00 WT5 +ATOM 33243 H1 TIP3W1775 16.066 40.291 46.269 0.00 0.00 WT5 +ATOM 33244 H2 TIP3W1775 15.248 41.565 46.238 0.00 0.00 WT5 +ATOM 33245 OH2 TIP3W1777 44.885 34.689 68.478 0.00 0.00 WT5 +ATOM 33246 H1 TIP3W1777 44.746 34.342 67.597 0.00 0.00 WT5 +ATOM 33247 H2 TIP3W1777 45.399 34.015 68.923 0.00 0.00 WT5 +ATOM 33248 OH2 TIP3W1778 38.147 1.594 3.666 0.00 0.00 WT5 +ATOM 33249 H1 TIP3W1778 37.265 1.237 3.561 0.00 0.00 WT5 +ATOM 33250 H2 TIP3W1778 38.039 2.539 3.558 0.00 0.00 WT5 +ATOM 33251 OH2 TIP3W1779 28.974 46.276 67.709 0.00 0.00 WT5 +ATOM 33252 H1 TIP3W1779 29.390 46.861 67.076 0.00 0.00 WT5 +ATOM 33253 H2 TIP3W1779 29.522 46.338 68.491 0.00 0.00 WT5 +ATOM 33254 OH2 TIP3W1782 54.509 50.745 44.413 0.00 0.00 WT5 +ATOM 33255 H1 TIP3W1782 55.001 50.318 43.711 0.00 0.00 WT5 +ATOM 33256 H2 TIP3W1782 53.856 51.277 43.958 0.00 0.00 WT5 +ATOM 33257 OH2 TIP3W1783 62.300 39.975 42.879 0.00 0.00 WT5 +ATOM 33258 H1 TIP3W1783 62.567 39.211 43.391 0.00 0.00 WT5 +ATOM 33259 H2 TIP3W1783 61.676 40.434 43.441 0.00 0.00 WT5 +ATOM 33260 OH2 TIP3W1785 50.369 51.632 55.396 0.00 0.00 WT5 +ATOM 33261 H1 TIP3W1785 50.528 52.542 55.143 0.00 0.00 WT5 +ATOM 33262 H2 TIP3W1785 50.231 51.667 56.342 0.00 0.00 WT5 +ATOM 33263 OH2 TIP3W1789 49.400 0.383 1.034 0.00 0.00 WT5 +ATOM 33264 H1 TIP3W1789 50.086 1.044 0.948 0.00 0.00 WT5 +ATOM 33265 H2 TIP3W1789 49.250 0.075 0.141 0.00 0.00 WT5 +ATOM 33266 OH2 TIP3W1803 34.739 54.828 52.222 0.00 0.00 WT5 +ATOM 33267 H1 TIP3W1803 34.366 54.326 52.947 0.00 0.00 WT5 +ATOM 33268 H2 TIP3W1803 35.478 54.300 51.920 0.00 0.00 WT5 +ATOM 33269 OH2 TIP3W1812 26.224 55.311 57.545 0.00 0.00 WT5 +ATOM 33270 H1 TIP3W1812 26.834 55.911 57.974 0.00 0.00 WT5 +ATOM 33271 H2 TIP3W1812 25.377 55.503 57.947 0.00 0.00 WT5 +ATOM 33272 OH2 TIP3W1813 1.657 50.343 50.727 0.00 0.00 WT5 +ATOM 33273 H1 TIP3W1813 0.782 50.693 50.890 0.00 0.00 WT5 +ATOM 33274 H2 TIP3W1813 1.511 49.421 50.512 0.00 0.00 WT5 +ATOM 33275 OH2 TIP3W1819 31.930 63.845 21.382 0.00 0.00 WT5 +ATOM 33276 H1 TIP3W1819 31.723 64.652 20.910 0.00 0.00 WT5 +ATOM 33277 H2 TIP3W1819 32.848 63.944 21.634 0.00 0.00 WT5 +ATOM 33278 OH2 TIP3W1849 66.071 16.782 50.304 0.00 0.00 WT5 +ATOM 33279 H1 TIP3W1849 65.277 17.288 50.477 0.00 0.00 WT5 +ATOM 33280 H2 TIP3W1849 65.789 16.087 49.710 0.00 0.00 WT5 +ATOM 33281 OH2 TIP3W1853 66.060 46.999 19.565 0.00 0.00 WT5 +ATOM 33282 H1 TIP3W1853 66.877 46.500 19.565 0.00 0.00 WT5 +ATOM 33283 H2 TIP3W1853 65.648 46.784 20.402 0.00 0.00 WT5 +ATOM 33284 OH2 TIP3W1858 67.478 69.112 15.336 0.00 0.00 WT5 +ATOM 33285 H1 TIP3W1858 67.285 68.195 15.530 0.00 0.00 WT5 +ATOM 33286 H2 TIP3W1858 67.577 69.141 14.384 0.00 0.00 WT5 +ATOM 33287 OH2 TIP3W1859 40.409 64.997 41.397 0.00 0.00 WT5 +ATOM 33288 H1 TIP3W1859 40.417 65.490 42.217 0.00 0.00 WT5 +ATOM 33289 H2 TIP3W1859 41.067 64.313 41.521 0.00 0.00 WT5 +ATOM 33290 OH2 TIP3W1864 32.154 6.963 21.873 0.00 0.00 WT5 +ATOM 33291 H1 TIP3W1864 31.773 6.178 21.479 0.00 0.00 WT5 +ATOM 33292 H2 TIP3W1864 31.412 7.413 22.278 0.00 0.00 WT5 +ATOM 33293 OH2 TIP3W1879 41.711 44.168 8.691 0.00 0.00 WT5 +ATOM 33294 H1 TIP3W1879 41.222 43.552 9.236 0.00 0.00 WT5 +ATOM 33295 H2 TIP3W1879 42.246 43.614 8.122 0.00 0.00 WT5 +ATOM 33296 OH2 TIP3W1880 63.650 16.867 35.446 0.00 0.00 WT5 +ATOM 33297 H1 TIP3W1880 62.838 16.370 35.340 0.00 0.00 WT5 +ATOM 33298 H2 TIP3W1880 63.943 16.661 36.334 0.00 0.00 WT5 +ATOM 33299 OH2 TIP3W1882 26.194 33.284 36.731 0.00 0.00 WT5 +ATOM 33300 H1 TIP3W1882 26.665 32.846 37.440 0.00 0.00 WT5 +ATOM 33301 H2 TIP3W1882 26.605 32.957 35.931 0.00 0.00 WT5 +ATOM 33302 OH2 TIP3W1892 33.279 19.694 2.240 0.00 0.00 WT5 +ATOM 33303 H1 TIP3W1892 34.057 19.304 2.637 0.00 0.00 WT5 +ATOM 33304 H2 TIP3W1892 33.578 20.541 1.908 0.00 0.00 WT5 +ATOM 33305 OH2 TIP3W1897 43.859 18.582 42.630 0.00 0.00 WT5 +ATOM 33306 H1 TIP3W1897 44.082 19.513 42.655 0.00 0.00 WT5 +ATOM 33307 H2 TIP3W1897 44.379 18.192 43.332 0.00 0.00 WT5 +ATOM 33308 OH2 TIP3W1898 27.375 17.142 57.646 0.00 0.00 WT5 +ATOM 33309 H1 TIP3W1898 28.264 16.857 57.857 0.00 0.00 WT5 +ATOM 33310 H2 TIP3W1898 27.493 17.960 57.164 0.00 0.00 WT5 +ATOM 33311 OH2 TIP3W1918 67.815 38.715 14.557 0.00 0.00 WT5 +ATOM 33312 H1 TIP3W1918 68.594 39.251 14.703 0.00 0.00 WT5 +ATOM 33313 H2 TIP3W1918 67.843 38.500 13.625 0.00 0.00 WT5 +ATOM 33314 OH2 TIP3W1921 45.449 40.739 1.038 0.00 0.00 WT5 +ATOM 33315 H1 TIP3W1921 45.261 41.668 0.906 0.00 0.00 WT5 +ATOM 33316 H2 TIP3W1921 45.976 40.490 0.279 0.00 0.00 WT5 +ATOM 33317 OH2 TIP3W1925 37.487 57.071 56.804 0.00 0.00 WT5 +ATOM 33318 H1 TIP3W1925 37.857 56.361 57.328 0.00 0.00 WT5 +ATOM 33319 H2 TIP3W1925 37.716 57.867 57.283 0.00 0.00 WT5 +ATOM 33320 OH2 TIP3W1939 65.895 15.276 69.494 0.00 0.00 WT5 +ATOM 33321 H1 TIP3W1939 64.993 15.389 69.794 0.00 0.00 WT5 +ATOM 33322 H2 TIP3W1939 66.350 16.061 69.801 0.00 0.00 WT5 +ATOM 33323 OH2 TIP3W1949 47.937 36.553 19.577 0.00 0.00 WT5 +ATOM 33324 H1 TIP3W1949 48.824 36.629 19.227 0.00 0.00 WT5 +ATOM 33325 H2 TIP3W1949 47.944 37.089 20.369 0.00 0.00 WT5 +ATOM 33326 OH2 TIP3W1960 56.565 55.721 29.548 0.00 0.00 WT5 +ATOM 33327 H1 TIP3W1960 56.213 56.586 29.338 0.00 0.00 WT5 +ATOM 33328 H2 TIP3W1960 56.374 55.189 28.776 0.00 0.00 WT5 +ATOM 33329 OH2 TIP3W1965 54.229 20.121 60.321 0.00 0.00 WT5 +ATOM 33330 H1 TIP3W1965 53.574 20.640 60.788 0.00 0.00 WT5 +ATOM 33331 H2 TIP3W1965 53.796 19.283 60.154 0.00 0.00 WT5 +ATOM 33332 OH2 TIP3W1969 62.590 51.025 29.701 0.00 0.00 WT5 +ATOM 33333 H1 TIP3W1969 62.367 51.766 29.137 0.00 0.00 WT5 +ATOM 33334 H2 TIP3W1969 63.035 50.407 29.121 0.00 0.00 WT5 +ATOM 33335 OH2 TIP3W1978 57.428 43.028 30.327 0.00 0.00 WT5 +ATOM 33336 H1 TIP3W1978 56.762 42.565 30.835 0.00 0.00 WT5 +ATOM 33337 H2 TIP3W1978 57.848 42.346 29.803 0.00 0.00 WT5 +ATOM 33338 OH2 TIP3W1990 26.145 9.578 25.503 0.00 0.00 WT5 +ATOM 33339 H1 TIP3W1990 26.617 9.121 26.199 0.00 0.00 WT5 +ATOM 33340 H2 TIP3W1990 25.618 8.898 25.084 0.00 0.00 WT5 +ATOM 33341 OH2 TIP3W1994 1.444 61.820 59.800 0.00 0.00 WT5 +ATOM 33342 H1 TIP3W1994 2.373 61.892 60.018 0.00 0.00 WT5 +ATOM 33343 H2 TIP3W1994 1.219 60.913 60.008 0.00 0.00 WT5 +ATOM 33344 OH2 TIP3W2000 36.237 12.605 4.817 0.00 0.00 WT5 +ATOM 33345 H1 TIP3W2000 36.061 12.280 5.700 0.00 0.00 WT5 +ATOM 33346 H2 TIP3W2000 37.192 12.605 4.748 0.00 0.00 WT5 +ATOM 33347 OH2 TIP3W2017 56.974 42.273 59.717 0.00 0.00 WT5 +ATOM 33348 H1 TIP3W2017 57.682 41.884 59.204 0.00 0.00 WT5 +ATOM 33349 H2 TIP3W2017 57.204 43.200 59.779 0.00 0.00 WT5 +ATOM 33350 OH2 TIP3W2022 1.704 61.644 54.323 0.00 0.00 WT5 +ATOM 33351 H1 TIP3W2022 2.614 61.904 54.181 0.00 0.00 WT5 +ATOM 33352 H2 TIP3W2022 1.362 62.294 54.937 0.00 0.00 WT5 +ATOM 33353 OH2 TIP3W2025 39.202 24.922 50.859 0.00 0.00 WT5 +ATOM 33354 H1 TIP3W2025 40.022 24.490 51.098 0.00 0.00 WT5 +ATOM 33355 H2 TIP3W2025 39.474 25.705 50.381 0.00 0.00 WT5 +ATOM 33356 OH2 TIP3W2035 61.328 24.485 57.045 0.00 0.00 WT5 +ATOM 33357 H1 TIP3W2035 61.483 23.782 57.676 0.00 0.00 WT5 +ATOM 33358 H2 TIP3W2035 60.954 24.045 56.282 0.00 0.00 WT5 +ATOM 33359 OH2 TIP3W2053 48.491 1.244 19.581 0.00 0.00 WT5 +ATOM 33360 H1 TIP3W2053 49.202 1.598 20.115 0.00 0.00 WT5 +ATOM 33361 H2 TIP3W2053 48.083 2.013 19.184 0.00 0.00 WT5 +ATOM 33362 OH2 TIP3W2056 36.804 59.967 0.372 0.00 0.00 WT5 +ATOM 33363 H1 TIP3W2056 36.381 59.640 1.166 0.00 0.00 WT5 +ATOM 33364 H2 TIP3W2056 36.574 59.329 -0.303 0.00 0.00 WT5 +ATOM 33365 OH2 TIP3W2058 25.262 9.144 16.062 0.00 0.00 WT5 +ATOM 33366 H1 TIP3W2058 24.826 9.989 16.168 0.00 0.00 WT5 +ATOM 33367 H2 TIP3W2058 25.897 9.110 16.778 0.00 0.00 WT5 +ATOM 33368 OH2 TIP3W2063 69.572 43.849 11.802 0.00 0.00 WT5 +ATOM 33369 H1 TIP3W2063 69.312 43.207 12.463 0.00 0.00 WT5 +ATOM 33370 H2 TIP3W2063 69.143 43.554 10.999 0.00 0.00 WT5 +ATOM 33371 OH2 TIP3W2080 35.635 43.144 17.707 0.00 0.00 WT5 +ATOM 33372 H1 TIP3W2080 35.397 42.720 18.532 0.00 0.00 WT5 +ATOM 33373 H2 TIP3W2080 36.260 43.824 17.959 0.00 0.00 WT5 +ATOM 33374 OH2 TIP3W2083 4.152 32.825 64.228 0.00 0.00 WT5 +ATOM 33375 H1 TIP3W2083 3.418 32.551 63.677 0.00 0.00 WT5 +ATOM 33376 H2 TIP3W2083 3.905 33.696 64.540 0.00 0.00 WT5 +ATOM 33377 OH2 TIP3W2108 30.815 26.439 47.879 0.00 0.00 WT5 +ATOM 33378 H1 TIP3W2108 31.079 25.745 48.484 0.00 0.00 WT5 +ATOM 33379 H2 TIP3W2108 31.287 26.243 47.070 0.00 0.00 WT5 +ATOM 33380 OH2 TIP3W2116 41.122 55.965 67.485 0.00 0.00 WT5 +ATOM 33381 H1 TIP3W2116 41.041 55.758 68.416 0.00 0.00 WT5 +ATOM 33382 H2 TIP3W2116 42.047 56.183 67.367 0.00 0.00 WT5 +ATOM 33383 OH2 TIP3W2127 35.425 50.822 39.766 0.00 0.00 WT5 +ATOM 33384 H1 TIP3W2127 35.666 49.899 39.686 0.00 0.00 WT5 +ATOM 33385 H2 TIP3W2127 34.737 50.834 40.431 0.00 0.00 WT5 +ATOM 33386 OH2 TIP3W2129 27.320 40.663 63.300 0.00 0.00 WT5 +ATOM 33387 H1 TIP3W2129 26.991 40.660 62.401 0.00 0.00 WT5 +ATOM 33388 H2 TIP3W2129 26.883 39.920 63.717 0.00 0.00 WT5 +ATOM 33389 OH2 TIP3W2132 67.901 17.697 13.423 0.00 0.00 WT5 +ATOM 33390 H1 TIP3W2132 67.055 18.123 13.286 0.00 0.00 WT5 +ATOM 33391 H2 TIP3W2132 68.412 17.925 12.646 0.00 0.00 WT5 +ATOM 33392 OH2 TIP3W2150 17.302 44.896 61.886 0.00 0.00 WT5 +ATOM 33393 H1 TIP3W2150 17.057 44.078 62.320 0.00 0.00 WT5 +ATOM 33394 H2 TIP3W2150 18.056 44.665 61.345 0.00 0.00 WT5 +ATOM 33395 OH2 TIP3W2156 21.490 69.768 50.785 0.00 0.00 WT5 +ATOM 33396 H1 TIP3W2156 21.866 70.105 51.598 0.00 0.00 WT5 +ATOM 33397 H2 TIP3W2156 20.613 70.151 50.749 0.00 0.00 WT5 +ATOM 33398 OH2 TIP3W2158 61.444 64.081 5.102 0.00 0.00 WT5 +ATOM 33399 H1 TIP3W2158 61.000 63.344 5.522 0.00 0.00 WT5 +ATOM 33400 H2 TIP3W2158 61.908 63.692 4.361 0.00 0.00 WT5 +ATOM 33401 OH2 TIP3W2160 65.696 65.506 33.721 0.00 0.00 WT5 +ATOM 33402 H1 TIP3W2160 65.118 65.145 34.393 0.00 0.00 WT5 +ATOM 33403 H2 TIP3W2160 65.798 66.427 33.961 0.00 0.00 WT5 +ATOM 33404 OH2 TIP3W2163 9.942 59.496 35.424 0.00 0.00 WT5 +ATOM 33405 H1 TIP3W2163 9.084 59.800 35.129 0.00 0.00 WT5 +ATOM 33406 H2 TIP3W2163 9.747 58.816 36.069 0.00 0.00 WT5 +ATOM 33407 OH2 TIP3W2171 18.728 58.309 58.381 0.00 0.00 WT5 +ATOM 33408 H1 TIP3W2171 17.798 58.245 58.162 0.00 0.00 WT5 +ATOM 33409 H2 TIP3W2171 19.175 58.289 57.535 0.00 0.00 WT5 +ATOM 33410 OH2 TIP3W2173 32.476 11.729 19.683 0.00 0.00 WT5 +ATOM 33411 H1 TIP3W2173 32.183 10.847 19.911 0.00 0.00 WT5 +ATOM 33412 H2 TIP3W2173 31.878 12.310 20.153 0.00 0.00 WT5 +ATOM 33413 OH2 TIP3W2179 42.596 45.092 43.756 0.00 0.00 WT5 +ATOM 33414 H1 TIP3W2179 42.665 45.909 43.262 0.00 0.00 WT5 +ATOM 33415 H2 TIP3W2179 43.503 44.827 43.909 0.00 0.00 WT5 +ATOM 33416 OH2 TIP3W2181 8.011 4.924 28.815 0.00 0.00 WT5 +ATOM 33417 H1 TIP3W2181 7.442 5.099 28.065 0.00 0.00 WT5 +ATOM 33418 H2 TIP3W2181 7.509 5.226 29.572 0.00 0.00 WT5 +ATOM 33419 OH2 TIP3W2183 28.452 53.897 13.305 0.00 0.00 WT5 +ATOM 33420 H1 TIP3W2183 29.063 53.507 13.931 0.00 0.00 WT5 +ATOM 33421 H2 TIP3W2183 27.632 53.425 13.446 0.00 0.00 WT5 +ATOM 33422 OH2 TIP3W2190 68.704 26.627 49.625 0.00 0.00 WT5 +ATOM 33423 H1 TIP3W2190 68.264 27.430 49.903 0.00 0.00 WT5 +ATOM 33424 H2 TIP3W2190 69.395 26.495 50.273 0.00 0.00 WT5 +ATOM 33425 OH2 TIP3W2221 27.781 59.171 60.681 0.00 0.00 WT5 +ATOM 33426 H1 TIP3W2221 27.170 59.733 60.204 0.00 0.00 WT5 +ATOM 33427 H2 TIP3W2221 27.229 58.491 61.068 0.00 0.00 WT5 +ATOM 33428 OH2 TIP3W2231 52.685 59.470 22.167 0.00 0.00 WT5 +ATOM 33429 H1 TIP3W2231 52.883 58.600 21.822 0.00 0.00 WT5 +ATOM 33430 H2 TIP3W2231 53.138 60.071 21.575 0.00 0.00 WT5 +ATOM 33431 OH2 TIP3W2236 56.788 14.437 12.895 0.00 0.00 WT5 +ATOM 33432 H1 TIP3W2236 56.553 13.617 13.329 0.00 0.00 WT5 +ATOM 33433 H2 TIP3W2236 57.677 14.291 12.572 0.00 0.00 WT5 +ATOM 33434 OH2 TIP3W2268 34.202 16.014 62.853 0.00 0.00 WT5 +ATOM 33435 H1 TIP3W2268 33.690 16.822 62.814 0.00 0.00 WT5 +ATOM 33436 H2 TIP3W2268 35.033 16.275 63.250 0.00 0.00 WT5 +ATOM 33437 OH2 TIP3W2270 53.551 4.482 19.129 0.00 0.00 WT5 +ATOM 33438 H1 TIP3W2270 54.269 5.116 19.146 0.00 0.00 WT5 +ATOM 33439 H2 TIP3W2270 53.679 3.998 18.312 0.00 0.00 WT5 +ATOM 33440 OH2 TIP3W2282 60.789 19.173 63.903 0.00 0.00 WT5 +ATOM 33441 H1 TIP3W2282 61.305 19.966 63.755 0.00 0.00 WT5 +ATOM 33442 H2 TIP3W2282 60.273 19.365 64.686 0.00 0.00 WT5 +ATOM 33443 OH2 TIP3W2283 15.067 13.504 36.650 0.00 0.00 WT5 +ATOM 33444 H1 TIP3W2283 14.915 12.612 36.962 0.00 0.00 WT5 +ATOM 33445 H2 TIP3W2283 16.020 13.577 36.587 0.00 0.00 WT5 +ATOM 33446 OH2 TIP3W2288 1.486 52.442 8.519 0.00 0.00 WT5 +ATOM 33447 H1 TIP3W2288 2.170 51.960 8.054 0.00 0.00 WT5 +ATOM 33448 H2 TIP3W2288 1.001 51.769 8.997 0.00 0.00 WT5 +ATOM 33449 OH2 TIP3W2289 58.456 36.067 44.602 0.00 0.00 WT5 +ATOM 33450 H1 TIP3W2289 59.118 35.376 44.563 0.00 0.00 WT5 +ATOM 33451 H2 TIP3W2289 58.858 36.755 45.133 0.00 0.00 WT5 +ATOM 33452 OH2 TIP3W2290 2.658 53.906 48.147 0.00 0.00 WT5 +ATOM 33453 H1 TIP3W2290 3.176 53.119 48.316 0.00 0.00 WT5 +ATOM 33454 H2 TIP3W2290 2.222 53.732 47.313 0.00 0.00 WT5 +ATOM 33455 OH2 TIP3W2293 68.823 33.955 46.208 0.00 0.00 WT5 +ATOM 33456 H1 TIP3W2293 69.531 33.400 46.537 0.00 0.00 WT5 +ATOM 33457 H2 TIP3W2293 68.170 33.952 46.909 0.00 0.00 WT5 +ATOM 33458 OH2 TIP3W2317 62.946 63.717 55.330 0.00 0.00 WT5 +ATOM 33459 H1 TIP3W2317 61.992 63.795 55.338 0.00 0.00 WT5 +ATOM 33460 H2 TIP3W2317 63.117 62.828 55.640 0.00 0.00 WT5 +ATOM 33461 OH2 TIP3W2323 8.370 48.726 37.929 0.00 0.00 WT5 +ATOM 33462 H1 TIP3W2323 7.451 48.983 37.845 0.00 0.00 WT5 +ATOM 33463 H2 TIP3W2323 8.484 48.028 37.284 0.00 0.00 WT5 +ATOM 33464 OH2 TIP3W2324 62.016 26.048 47.705 0.00 0.00 WT5 +ATOM 33465 H1 TIP3W2324 62.450 26.372 48.495 0.00 0.00 WT5 +ATOM 33466 H2 TIP3W2324 62.373 25.168 47.580 0.00 0.00 WT5 +ATOM 33467 OH2 TIP3W2327 4.906 49.347 22.921 0.00 0.00 WT5 +ATOM 33468 H1 TIP3W2327 3.975 49.208 22.744 0.00 0.00 WT5 +ATOM 33469 H2 TIP3W2327 5.325 48.528 22.659 0.00 0.00 WT5 +ATOM 33470 OH2 TIP3W2357 16.665 27.707 11.966 0.00 0.00 WT5 +ATOM 33471 H1 TIP3W2357 16.509 27.568 12.900 0.00 0.00 WT5 +ATOM 33472 H2 TIP3W2357 15.875 27.378 11.538 0.00 0.00 WT5 +ATOM 33473 OH2 TIP3W2358 7.680 69.841 64.689 0.00 0.00 WT5 +ATOM 33474 H1 TIP3W2358 7.970 70.747 64.796 0.00 0.00 WT5 +ATOM 33475 H2 TIP3W2358 7.818 69.653 63.761 0.00 0.00 WT5 +ATOM 33476 OH2 TIP3W2372 36.659 11.870 32.440 0.00 0.00 WT5 +ATOM 33477 H1 TIP3W2372 37.131 11.685 33.251 0.00 0.00 WT5 +ATOM 33478 H2 TIP3W2372 35.739 11.715 32.657 0.00 0.00 WT5 +ATOM 33479 OH2 TIP3W2395 26.527 12.151 33.509 0.00 0.00 WT5 +ATOM 33480 H1 TIP3W2395 26.353 11.210 33.544 0.00 0.00 WT5 +ATOM 33481 H2 TIP3W2395 26.008 12.518 34.224 0.00 0.00 WT5 +ATOM 33482 OH2 TIP3W2405 18.305 41.924 59.749 0.00 0.00 WT5 +ATOM 33483 H1 TIP3W2405 18.777 42.743 59.902 0.00 0.00 WT5 +ATOM 33484 H2 TIP3W2405 18.420 41.427 60.559 0.00 0.00 WT5 +ATOM 33485 OH2 TIP3W2408 66.818 18.645 16.608 0.00 0.00 WT5 +ATOM 33486 H1 TIP3W2408 66.862 19.462 16.111 0.00 0.00 WT5 +ATOM 33487 H2 TIP3W2408 66.484 18.905 17.467 0.00 0.00 WT5 +ATOM 33488 OH2 TIP3W2410 57.600 43.879 51.104 0.00 0.00 WT5 +ATOM 33489 H1 TIP3W2410 57.397 44.024 52.028 0.00 0.00 WT5 +ATOM 33490 H2 TIP3W2410 58.205 44.586 50.877 0.00 0.00 WT5 +ATOM 33491 OH2 TIP3W2411 61.697 21.574 39.420 0.00 0.00 WT5 +ATOM 33492 H1 TIP3W2411 62.328 21.805 40.102 0.00 0.00 WT5 +ATOM 33493 H2 TIP3W2411 60.996 21.119 39.886 0.00 0.00 WT5 +ATOM 33494 OH2 TIP3W2430 44.637 14.648 26.341 0.00 0.00 WT5 +ATOM 33495 H1 TIP3W2430 44.590 13.820 26.818 0.00 0.00 WT5 +ATOM 33496 H2 TIP3W2430 45.514 14.983 26.525 0.00 0.00 WT5 +ATOM 33497 OH2 TIP3W2462 48.440 55.462 56.086 0.00 0.00 WT5 +ATOM 33498 H1 TIP3W2462 47.815 54.759 55.909 0.00 0.00 WT5 +ATOM 33499 H2 TIP3W2462 48.002 56.256 55.777 0.00 0.00 WT5 +ATOM 33500 OH2 TIP3W2468 41.887 11.409 55.868 0.00 0.00 WT5 +ATOM 33501 H1 TIP3W2468 41.946 10.624 55.323 0.00 0.00 WT5 +ATOM 33502 H2 TIP3W2468 41.718 11.077 56.750 0.00 0.00 WT5 +ATOM 33503 OH2 TIP3W2471 18.886 41.374 66.938 0.00 0.00 WT5 +ATOM 33504 H1 TIP3W2471 18.505 42.181 66.592 0.00 0.00 WT5 +ATOM 33505 H2 TIP3W2471 19.114 41.586 67.844 0.00 0.00 WT5 +ATOM 33506 OH2 TIP3W2474 59.368 0.202 31.340 0.00 0.00 WT5 +ATOM 33507 H1 TIP3W2474 59.583 1.131 31.425 0.00 0.00 WT5 +ATOM 33508 H2 TIP3W2474 58.482 0.127 31.696 0.00 0.00 WT5 +ATOM 33509 OH2 TIP3W2497 58.735 55.283 50.530 0.00 0.00 WT5 +ATOM 33510 H1 TIP3W2497 59.649 55.247 50.248 0.00 0.00 WT5 +ATOM 33511 H2 TIP3W2497 58.355 56.000 50.021 0.00 0.00 WT5 +ATOM 33512 OH2 TIP3W2500 18.840 24.430 12.710 0.00 0.00 WT5 +ATOM 33513 H1 TIP3W2500 19.346 25.143 12.321 0.00 0.00 WT5 +ATOM 33514 H2 TIP3W2500 19.288 23.634 12.424 0.00 0.00 WT5 +ATOM 33515 OH2 TIP3W2521 43.100 20.957 12.751 0.00 0.00 WT5 +ATOM 33516 H1 TIP3W2521 43.950 21.033 12.318 0.00 0.00 WT5 +ATOM 33517 H2 TIP3W2521 42.658 20.244 12.290 0.00 0.00 WT5 +ATOM 33518 OH2 TIP3W2524 64.113 62.306 67.890 0.00 0.00 WT5 +ATOM 33519 H1 TIP3W2524 64.330 62.605 67.007 0.00 0.00 WT5 +ATOM 33520 H2 TIP3W2524 63.466 62.938 68.204 0.00 0.00 WT5 +ATOM 33521 OH2 TIP3W2525 11.430 23.033 51.360 0.00 0.00 WT5 +ATOM 33522 H1 TIP3W2525 10.655 23.593 51.320 0.00 0.00 WT5 +ATOM 33523 H2 TIP3W2525 12.100 23.580 51.771 0.00 0.00 WT5 +ATOM 33524 OH2 TIP3W2542 42.374 17.096 6.072 0.00 0.00 WT5 +ATOM 33525 H1 TIP3W2542 43.190 17.388 5.666 0.00 0.00 WT5 +ATOM 33526 H2 TIP3W2542 42.100 16.346 5.544 0.00 0.00 WT5 +ATOM 33527 OH2 TIP3W2559 18.154 44.844 2.013 0.00 0.00 WT5 +ATOM 33528 H1 TIP3W2559 18.161 44.939 2.965 0.00 0.00 WT5 +ATOM 33529 H2 TIP3W2559 18.840 44.202 1.831 0.00 0.00 WT5 +ATOM 33530 OH2 TIP3W2560 52.412 16.324 63.650 0.00 0.00 WT5 +ATOM 33531 H1 TIP3W2560 51.898 15.516 63.651 0.00 0.00 WT5 +ATOM 33532 H2 TIP3W2560 52.297 16.682 64.530 0.00 0.00 WT5 +ATOM 33533 OH2 TIP3W2568 8.821 2.414 14.762 0.00 0.00 WT5 +ATOM 33534 H1 TIP3W2568 8.571 2.398 15.686 0.00 0.00 WT5 +ATOM 33535 H2 TIP3W2568 8.476 1.595 14.406 0.00 0.00 WT5 +ATOM 33536 OH2 TIP3W2570 58.183 60.039 55.555 0.00 0.00 WT5 +ATOM 33537 H1 TIP3W2570 58.859 60.386 56.138 0.00 0.00 WT5 +ATOM 33538 H2 TIP3W2570 57.889 59.234 55.982 0.00 0.00 WT5 +ATOM 33539 OH2 TIP3W2589 50.033 45.545 7.761 0.00 0.00 WT5 +ATOM 33540 H1 TIP3W2589 49.683 44.719 8.094 0.00 0.00 WT5 +ATOM 33541 H2 TIP3W2589 49.279 46.134 7.742 0.00 0.00 WT5 +ATOM 33542 OH2 TIP3W2603 19.135 50.461 36.999 0.00 0.00 WT5 +ATOM 33543 H1 TIP3W2603 19.322 51.397 36.922 0.00 0.00 WT5 +ATOM 33544 H2 TIP3W2603 19.760 50.145 37.652 0.00 0.00 WT5 +ATOM 33545 OH2 TIP3W2629 67.148 12.733 54.576 0.00 0.00 WT5 +ATOM 33546 H1 TIP3W2629 66.964 11.983 54.012 0.00 0.00 WT5 +ATOM 33547 H2 TIP3W2629 67.943 12.487 55.050 0.00 0.00 WT5 +ATOM 33548 OH2 TIP3W2644 25.356 35.969 43.046 0.00 0.00 WT5 +ATOM 33549 H1 TIP3W2644 25.747 35.874 43.915 0.00 0.00 WT5 +ATOM 33550 H2 TIP3W2644 25.448 36.899 42.843 0.00 0.00 WT5 +ATOM 33551 OH2 TIP3W2656 5.674 44.422 30.915 0.00 0.00 WT5 +ATOM 33552 H1 TIP3W2656 6.075 44.475 30.047 0.00 0.00 WT5 +ATOM 33553 H2 TIP3W2656 4.745 44.595 30.761 0.00 0.00 WT5 +ATOM 33554 OH2 TIP3W2705 27.502 65.450 13.440 0.00 0.00 WT5 +ATOM 33555 H1 TIP3W2705 27.583 64.932 12.640 0.00 0.00 WT5 +ATOM 33556 H2 TIP3W2705 27.961 66.267 13.245 0.00 0.00 WT5 +ATOM 33557 OH2 TIP3W2714 49.981 12.838 2.500 0.00 0.00 WT5 +ATOM 33558 H1 TIP3W2714 49.779 13.579 1.927 0.00 0.00 WT5 +ATOM 33559 H2 TIP3W2714 49.447 12.120 2.161 0.00 0.00 WT5 +ATOM 33560 OH2 TIP3W2759 24.524 52.788 34.465 0.00 0.00 WT5 +ATOM 33561 H1 TIP3W2759 24.697 52.569 33.549 0.00 0.00 WT5 +ATOM 33562 H2 TIP3W2759 23.761 53.365 34.434 0.00 0.00 WT5 +ATOM 33563 OH2 TIP3W2767 14.774 2.778 29.306 0.00 0.00 WT5 +ATOM 33564 H1 TIP3W2767 14.294 3.597 29.431 0.00 0.00 WT5 +ATOM 33565 H2 TIP3W2767 15.677 3.051 29.145 0.00 0.00 WT5 +ATOM 33566 OH2 TIP3W2780 10.243 3.369 47.492 0.00 0.00 WT5 +ATOM 33567 H1 TIP3W2780 9.667 2.609 47.408 0.00 0.00 WT5 +ATOM 33568 H2 TIP3W2780 10.477 3.594 46.591 0.00 0.00 WT5 +ATOM 33569 OH2 TIP3W2781 36.072 18.998 28.061 0.00 0.00 WT5 +ATOM 33570 H1 TIP3W2781 36.717 18.473 27.587 0.00 0.00 WT5 +ATOM 33571 H2 TIP3W2781 35.298 18.437 28.113 0.00 0.00 WT5 +ATOM 33572 OH2 TIP3W2802 27.528 63.304 31.506 0.00 0.00 WT5 +ATOM 33573 H1 TIP3W2802 27.060 62.474 31.596 0.00 0.00 WT5 +ATOM 33574 H2 TIP3W2802 27.763 63.546 32.401 0.00 0.00 WT5 +ATOM 33575 OH2 TIP3W2855 56.139 61.188 18.760 0.00 0.00 WT5 +ATOM 33576 H1 TIP3W2855 56.461 61.787 19.433 0.00 0.00 WT5 +ATOM 33577 H2 TIP3W2855 56.745 61.301 18.028 0.00 0.00 WT5 +ATOM 33578 OH2 TIP3W2894 11.372 24.792 13.506 0.00 0.00 WT5 +ATOM 33579 H1 TIP3W2894 11.201 25.734 13.518 0.00 0.00 WT5 +ATOM 33580 H2 TIP3W2894 12.164 24.699 12.976 0.00 0.00 WT5 +ATOM 33581 OH2 TIP3W2895 68.683 40.042 36.863 0.00 0.00 WT5 +ATOM 33582 H1 TIP3W2895 69.340 40.343 37.491 0.00 0.00 WT5 +ATOM 33583 H2 TIP3W2895 69.039 39.223 36.519 0.00 0.00 WT5 +ATOM 33584 OH2 TIP3W2901 55.836 67.848 29.907 0.00 0.00 WT5 +ATOM 33585 H1 TIP3W2901 55.644 68.436 30.637 0.00 0.00 WT5 +ATOM 33586 H2 TIP3W2901 56.053 68.432 29.179 0.00 0.00 WT5 +ATOM 33587 OH2 TIP3W2903 46.845 33.676 54.137 0.00 0.00 WT5 +ATOM 33588 H1 TIP3W2903 47.097 32.761 54.263 0.00 0.00 WT5 +ATOM 33589 H2 TIP3W2903 47.209 33.910 53.284 0.00 0.00 WT5 +ATOM 33590 OH2 TIP3W2906 48.826 4.262 41.242 0.00 0.00 WT5 +ATOM 33591 H1 TIP3W2906 48.824 5.209 41.383 0.00 0.00 WT5 +ATOM 33592 H2 TIP3W2906 49.450 4.128 40.528 0.00 0.00 WT5 +ATOM 33593 OH2 TIP3W2980 63.333 32.279 60.665 0.00 0.00 WT5 +ATOM 33594 H1 TIP3W2980 62.641 32.785 61.091 0.00 0.00 WT5 +ATOM 33595 H2 TIP3W2980 63.147 32.358 59.730 0.00 0.00 WT5 +ATOM 33596 OH2 TIP3W2998 21.903 63.523 66.774 0.00 0.00 WT5 +ATOM 33597 H1 TIP3W2998 22.248 63.401 67.658 0.00 0.00 WT5 +ATOM 33598 H2 TIP3W2998 22.573 64.038 66.324 0.00 0.00 WT5 +ATOM 33599 OH2 TIP3W3029 66.923 25.404 39.179 0.00 0.00 WT5 +ATOM 33600 H1 TIP3W3029 66.116 25.871 38.965 0.00 0.00 WT5 +ATOM 33601 H2 TIP3W3029 67.108 25.647 40.086 0.00 0.00 WT5 +ATOM 33602 OH2 TIP3W3063 55.595 63.496 26.317 0.00 0.00 WT5 +ATOM 33603 H1 TIP3W3063 55.519 63.939 27.162 0.00 0.00 WT5 +ATOM 33604 H2 TIP3W3063 54.806 62.957 26.257 0.00 0.00 WT5 +ATOM 33605 OH2 TIP3W3184 11.882 56.934 20.148 0.00 0.00 WT5 +ATOM 33606 H1 TIP3W3184 12.430 57.360 20.807 0.00 0.00 WT5 +ATOM 33607 H2 TIP3W3184 12.392 56.990 19.340 0.00 0.00 WT5 +ATOM 33608 OH2 TIP3W3223 19.451 1.478 66.209 0.00 0.00 WT5 +ATOM 33609 H1 TIP3W3223 18.511 1.620 66.098 0.00 0.00 WT5 +ATOM 33610 H2 TIP3W3223 19.541 1.159 67.107 0.00 0.00 WT5 +ATOM 33611 OH2 TIP3W3287 69.921 69.181 43.506 0.00 0.00 WT5 +ATOM 33612 H1 TIP3W3287 69.835 68.339 43.952 0.00 0.00 WT5 +ATOM 33613 H2 TIP3W3287 70.358 69.747 44.142 0.00 0.00 WT5 +ATOM 33614 OH2 TIP3W3294 62.505 34.297 30.189 0.00 0.00 WT5 +ATOM 33615 H1 TIP3W3294 61.911 34.530 29.476 0.00 0.00 WT5 +ATOM 33616 H2 TIP3W3294 62.740 33.385 30.018 0.00 0.00 WT5 +ATOM 33617 OH2 TIP3W3521 43.997 51.903 69.038 0.00 0.00 WT5 +ATOM 33618 H1 TIP3W3521 44.700 51.657 68.436 0.00 0.00 WT5 +ATOM 33619 H2 TIP3W3521 44.010 51.223 69.712 0.00 0.00 WT5 +ATOM 33620 OH2 TIP3W3665 63.532 14.518 59.087 0.00 0.00 WT5 +ATOM 33621 H1 TIP3W3665 63.090 14.450 59.934 0.00 0.00 WT5 +ATOM 33622 H2 TIP3W3665 63.104 13.859 58.540 0.00 0.00 WT5 +ATOM 33623 OH2 TIP3W3687 65.729 15.325 2.400 0.00 0.00 WT5 +ATOM 33624 H1 TIP3W3687 64.997 14.708 2.396 0.00 0.00 WT5 +ATOM 33625 H2 TIP3W3687 66.504 14.779 2.268 0.00 0.00 WT5 +ATOM 33626 OH2 TIP3W3877 24.572 38.843 9.807 0.00 0.00 WT5 +ATOM 33627 H1 TIP3W3877 23.777 38.312 9.851 0.00 0.00 WT5 +ATOM 33628 H2 TIP3W3877 24.873 38.748 8.903 0.00 0.00 WT5 +ATOM 33629 OH2 TIP3W4045 55.857 32.787 5.410 0.00 0.00 WT5 +ATOM 33630 H1 TIP3W4045 55.063 32.491 5.856 0.00 0.00 WT5 +ATOM 33631 H2 TIP3W4045 56.144 33.549 5.914 0.00 0.00 WT5 +ATOM 33632 OH2 TIP3W4334 66.874 28.833 18.775 0.00 0.00 WT5 +ATOM 33633 H1 TIP3W4334 66.237 28.213 18.419 0.00 0.00 WT5 +ATOM 33634 H2 TIP3W4334 66.403 29.286 19.474 0.00 0.00 WT5 +ATOM 33635 OH2 TIP3W4850 5.719 22.632 30.905 0.00 0.00 WT5 +ATOM 33636 H1 TIP3W4850 5.461 22.158 30.115 0.00 0.00 WT5 +ATOM 33637 H2 TIP3W4850 5.929 21.945 31.539 0.00 0.00 WT5 +ATOM 33638 OH2 TIP3W4971 11.921 8.179 24.618 0.00 0.00 WT5 +ATOM 33639 H1 TIP3W4971 11.488 9.028 24.526 0.00 0.00 WT5 +ATOM 33640 H2 TIP3W4971 12.547 8.150 23.894 0.00 0.00 WT5 +ATOM 33641 OH2 TIP3W5421 55.840 5.328 35.160 0.00 0.00 WT5 +ATOM 33642 H1 TIP3W5421 55.307 4.920 34.478 0.00 0.00 WT5 +ATOM 33643 H2 TIP3W5421 55.578 6.248 35.152 0.00 0.00 WT5 +ATOM 33644 OH2 TIP3W6240 54.447 23.021 22.740 0.00 0.00 WT5 +ATOM 33645 H1 TIP3W6240 55.248 22.936 22.224 0.00 0.00 WT5 +ATOM 33646 H2 TIP3W6240 54.295 23.964 22.795 0.00 0.00 WT5 +ATOM 33647 OH2 TIP3W6350 50.618 21.146 22.992 0.00 0.00 WT5 +ATOM 33648 H1 TIP3W6350 50.804 20.971 22.069 0.00 0.00 WT5 +ATOM 33649 H2 TIP3W6350 49.727 20.821 23.123 0.00 0.00 WT5 +ATOM 33650 OH2 TIP3W6479 67.396 24.971 23.874 0.00 0.00 WT5 +ATOM 33651 H1 TIP3W6479 67.310 24.581 24.744 0.00 0.00 WT5 +ATOM 33652 H2 TIP3W6479 66.522 24.897 23.490 0.00 0.00 WT5 +ATOM 33653 OH2 TIP3W6628 37.381 27.827 15.842 0.00 0.00 WT5 +ATOM 33654 H1 TIP3W6628 38.210 27.349 15.840 0.00 0.00 WT5 +ATOM 33655 H2 TIP3W6628 36.715 27.151 15.965 0.00 0.00 WT5 +ATOM 33656 OH2 TIP3W6650 48.314 38.463 27.356 0.00 0.00 WT5 +ATOM 33657 H1 TIP3W6650 48.475 37.530 27.221 0.00 0.00 WT5 +ATOM 33658 H2 TIP3W6650 47.492 38.634 26.895 0.00 0.00 WT5 +ATOM 33659 OH2 TIP3W6671 18.672 24.054 1.815 0.00 0.00 WT5 +ATOM 33660 H1 TIP3W6671 18.810 24.770 1.194 0.00 0.00 WT5 +ATOM 33661 H2 TIP3W6671 18.671 23.264 1.274 0.00 0.00 WT5 +ATOM 33662 OH2 TIP3W6751 23.101 43.097 6.242 0.00 0.00 WT5 +ATOM 33663 H1 TIP3W6751 24.035 43.103 6.035 0.00 0.00 WT5 +ATOM 33664 H2 TIP3W6751 22.935 42.216 6.577 0.00 0.00 WT5 +ATOM 33665 OH2 TIP3W6773 39.305 60.363 3.935 0.00 0.00 WT5 +ATOM 33666 H1 TIP3W6773 39.210 59.410 3.957 0.00 0.00 WT5 +ATOM 33667 H2 TIP3W6773 38.408 60.692 3.881 0.00 0.00 WT5 +ATOM 33668 OH2 TIP3W6964 68.608 28.404 38.953 0.00 0.00 WT5 +ATOM 33669 H1 TIP3W6964 68.829 27.669 38.382 0.00 0.00 WT5 +ATOM 33670 H2 TIP3W6964 68.777 29.181 38.420 0.00 0.00 WT5 +ATOM 33671 OH2 TIP3W6980 52.937 38.542 69.063 0.00 0.00 WT5 +ATOM 33672 H1 TIP3W6980 52.238 39.196 69.079 0.00 0.00 WT5 +ATOM 33673 H2 TIP3W6980 52.628 37.846 69.643 0.00 0.00 WT5 +ATOM 33674 OH2 TIP3W7027 51.321 43.839 50.941 0.00 0.00 WT5 +ATOM 33675 H1 TIP3W7027 51.234 43.210 51.657 0.00 0.00 WT5 +ATOM 33676 H2 TIP3W7027 52.266 43.925 50.811 0.00 0.00 WT5 +ATOM 33677 OH2 TIP3W7114 4.422 69.549 14.974 0.00 0.00 WT5 +ATOM 33678 H1 TIP3W7114 5.162 69.720 14.391 0.00 0.00 WT5 +ATOM 33679 H2 TIP3W7114 4.251 70.390 15.398 0.00 0.00 WT5 +ATOM 33680 OH2 TIP3W7133 67.484 27.449 6.431 0.00 0.00 WT5 +ATOM 33681 H1 TIP3W7133 66.541 27.456 6.591 0.00 0.00 WT5 +ATOM 33682 H2 TIP3W7133 67.876 27.445 7.305 0.00 0.00 WT5 +ATOM 33683 OH2 TIP3W7165 45.970 29.208 20.034 0.00 0.00 WT5 +ATOM 33684 H1 TIP3W7165 45.411 28.490 20.330 0.00 0.00 WT5 +ATOM 33685 H2 TIP3W7165 45.444 29.996 20.175 0.00 0.00 WT5 +ATOM 33686 OH2 TIP3W7290 31.668 54.391 15.997 0.00 0.00 WT5 +ATOM 33687 H1 TIP3W7290 31.067 53.649 16.062 0.00 0.00 WT5 +ATOM 33688 H2 TIP3W7290 31.833 54.486 15.059 0.00 0.00 WT5 +ATOM 33689 OH2 TIP3W7295 7.152 61.069 46.632 0.00 0.00 WT5 +ATOM 33690 H1 TIP3W7295 8.032 60.824 46.345 0.00 0.00 WT5 +ATOM 33691 H2 TIP3W7295 7.293 61.586 47.425 0.00 0.00 WT5 +ATOM 33692 OH2 TIP3W7308 67.531 63.433 58.122 0.00 0.00 WT5 +ATOM 33693 H1 TIP3W7308 66.677 63.340 57.700 0.00 0.00 WT5 +ATOM 33694 H2 TIP3W7308 67.693 64.376 58.132 0.00 0.00 WT5 +ATOM 33695 OH2 TIP3W7427 54.663 63.577 54.083 0.00 0.00 WT5 +ATOM 33696 H1 TIP3W7427 55.348 63.708 53.428 0.00 0.00 WT5 +ATOM 33697 H2 TIP3W7427 54.037 64.283 53.919 0.00 0.00 WT5 +ATOM 33698 OH2 TIP3W7510 70.338 54.961 36.183 0.00 0.00 WT5 +ATOM 33699 H1 TIP3W7510 69.659 55.397 36.698 0.00 0.00 WT5 +ATOM 33700 H2 TIP3W7510 71.071 55.577 36.182 0.00 0.00 WT5 +ATOM 33701 OH2 TIP3W7532 25.449 21.927 44.079 0.00 0.00 WT5 +ATOM 33702 H1 TIP3W7532 24.902 21.188 44.346 0.00 0.00 WT5 +ATOM 33703 H2 TIP3W7532 24.852 22.675 44.063 0.00 0.00 WT5 +ATOM 33704 OH2 TIP3W7533 67.165 34.291 31.973 0.00 0.00 WT5 +ATOM 33705 H1 TIP3W7533 67.865 33.866 31.478 0.00 0.00 WT5 +ATOM 33706 H2 TIP3W7533 67.606 34.978 32.472 0.00 0.00 WT5 +ATOM 33707 OH2 TIP3W7537 62.242 67.025 59.210 0.00 0.00 WT5 +ATOM 33708 H1 TIP3W7537 62.608 66.140 59.194 0.00 0.00 WT5 +ATOM 33709 H2 TIP3W7537 61.580 67.023 58.519 0.00 0.00 WT5 +ATOM 33710 OH2 TIP3W7557 27.528 47.623 44.104 0.00 0.00 WT5 +ATOM 33711 H1 TIP3W7557 26.760 47.458 44.651 0.00 0.00 WT5 +ATOM 33712 H2 TIP3W7557 28.270 47.560 44.705 0.00 0.00 WT5 +ATOM 33713 OH2 TIP3W7563 4.604 1.853 16.306 0.00 0.00 WT5 +ATOM 33714 H1 TIP3W7563 4.347 2.588 16.862 0.00 0.00 WT5 +ATOM 33715 H2 TIP3W7563 4.431 2.154 15.414 0.00 0.00 WT5 +ATOM 33716 OH2 TIP3W7568 10.358 21.018 23.528 0.00 0.00 WT5 +ATOM 33717 H1 TIP3W7568 9.889 21.359 22.767 0.00 0.00 WT5 +ATOM 33718 H2 TIP3W7568 9.680 20.893 24.192 0.00 0.00 WT5 +ATOM 33719 OH2 TIP3W7576 61.082 43.089 28.760 0.00 0.00 WT5 +ATOM 33720 H1 TIP3W7576 61.580 43.906 28.736 0.00 0.00 WT5 +ATOM 33721 H2 TIP3W7576 61.725 42.424 29.009 0.00 0.00 WT5 +ATOM 33722 OH2 TIP3W7583 23.416 47.528 48.265 0.00 0.00 WT5 +ATOM 33723 H1 TIP3W7583 23.827 47.864 49.062 0.00 0.00 WT5 +ATOM 33724 H2 TIP3W7583 23.150 46.636 48.490 0.00 0.00 WT5 +ATOM 33725 OH2 TIP3W7592 70.251 9.260 32.699 0.00 0.00 WT5 +ATOM 33726 H1 TIP3W7592 71.048 9.663 33.042 0.00 0.00 WT5 +ATOM 33727 H2 TIP3W7592 69.635 9.283 33.431 0.00 0.00 WT5 +ATOM 33728 OH2 TIP3W7603 34.853 42.353 65.443 0.00 0.00 WT5 +ATOM 33729 H1 TIP3W7603 34.545 42.162 66.329 0.00 0.00 WT5 +ATOM 33730 H2 TIP3W7603 34.966 41.494 65.037 0.00 0.00 WT5 +ATOM 33731 OH2 TIP3W7607 17.397 2.784 12.172 0.00 0.00 WT5 +ATOM 33732 H1 TIP3W7607 16.572 2.390 11.886 0.00 0.00 WT5 +ATOM 33733 H2 TIP3W7607 17.516 2.468 13.068 0.00 0.00 WT5 +ATOM 33734 OH2 TIP3W7630 41.643 1.318 9.358 0.00 0.00 WT5 +ATOM 33735 H1 TIP3W7630 41.608 0.621 10.013 0.00 0.00 WT5 +ATOM 33736 H2 TIP3W7630 40.781 1.300 8.942 0.00 0.00 WT5 +ATOM 33737 OH2 TIP3W7631 36.082 20.924 5.827 0.00 0.00 WT5 +ATOM 33738 H1 TIP3W7631 36.843 21.457 6.059 0.00 0.00 WT5 +ATOM 33739 H2 TIP3W7631 36.121 20.178 6.425 0.00 0.00 WT5 +ATOM 33740 OH2 TIP3W7634 7.453 14.651 52.973 0.00 0.00 WT5 +ATOM 33741 H1 TIP3W7634 7.396 14.026 52.251 0.00 0.00 WT5 +ATOM 33742 H2 TIP3W7634 7.063 14.193 53.718 0.00 0.00 WT5 +ATOM 33743 OH2 TIP3W7642 5.821 18.777 34.185 0.00 0.00 WT5 +ATOM 33744 H1 TIP3W7642 5.880 18.995 35.115 0.00 0.00 WT5 +ATOM 33745 H2 TIP3W7642 6.139 19.559 33.734 0.00 0.00 WT5 +ATOM 33746 OH2 TIP3W7647 62.234 24.397 44.072 0.00 0.00 WT5 +ATOM 33747 H1 TIP3W7647 61.283 24.371 44.168 0.00 0.00 WT5 +ATOM 33748 H2 TIP3W7647 62.549 23.655 44.587 0.00 0.00 WT5 +ATOM 33749 OH2 TIP3W7650 5.592 13.280 39.474 0.00 0.00 WT5 +ATOM 33750 H1 TIP3W7650 5.968 13.187 40.350 0.00 0.00 WT5 +ATOM 33751 H2 TIP3W7650 4.714 12.906 39.550 0.00 0.00 WT5 +ATOM 33752 OH2 TIP3W7661 17.690 14.551 12.482 0.00 0.00 WT5 +ATOM 33753 H1 TIP3W7661 18.132 14.351 11.657 0.00 0.00 WT5 +ATOM 33754 H2 TIP3W7661 16.991 13.900 12.544 0.00 0.00 WT5 +ATOM 33755 OH2 TIP3W7707 59.467 68.681 69.230 0.00 0.00 WT5 +ATOM 33756 H1 TIP3W7707 58.530 68.817 69.370 0.00 0.00 WT5 +ATOM 33757 H2 TIP3W7707 59.674 69.213 68.462 0.00 0.00 WT5 +ATOM 33758 OH2 TIP3W7715 60.635 39.596 34.964 0.00 0.00 WT5 +ATOM 33759 H1 TIP3W7715 61.503 39.480 34.578 0.00 0.00 WT5 +ATOM 33760 H2 TIP3W7715 60.770 40.225 35.673 0.00 0.00 WT5 +ATOM 33761 OH2 TIP3W7739 46.258 50.470 39.410 0.00 0.00 WT5 +ATOM 33762 H1 TIP3W7739 46.043 49.538 39.433 0.00 0.00 WT5 +ATOM 33763 H2 TIP3W7739 46.169 50.760 40.318 0.00 0.00 WT5 +ATOM 33764 OH2 TIP3W7748 3.658 46.564 30.048 0.00 0.00 WT5 +ATOM 33765 H1 TIP3W7748 4.373 47.068 30.438 0.00 0.00 WT5 +ATOM 33766 H2 TIP3W7748 3.104 47.221 29.627 0.00 0.00 WT5 +ATOM 33767 OH2 TIP3W7784 1.790 0.570 59.054 0.00 0.00 WT5 +ATOM 33768 H1 TIP3W7784 2.314 1.344 59.260 0.00 0.00 WT5 +ATOM 33769 H2 TIP3W7784 1.126 0.539 59.743 0.00 0.00 WT5 +ATOM 33770 OH2 TIP3W7833 10.482 20.531 29.476 0.00 0.00 WT5 +ATOM 33771 H1 TIP3W7833 9.890 20.481 28.725 0.00 0.00 WT5 +ATOM 33772 H2 TIP3W7833 11.092 21.234 29.253 0.00 0.00 WT5 +ATOM 33773 OH2 TIP3W7846 52.203 36.927 29.419 0.00 0.00 WT5 +ATOM 33774 H1 TIP3W7846 52.315 37.626 28.775 0.00 0.00 WT5 +ATOM 33775 H2 TIP3W7846 53.001 36.958 29.947 0.00 0.00 WT5 +ATOM 33776 OH2 TIP3W7925 21.297 38.261 9.227 0.00 0.00 WT5 +ATOM 33777 H1 TIP3W7925 21.526 37.402 9.582 0.00 0.00 WT5 +ATOM 33778 H2 TIP3W7925 20.714 38.644 9.883 0.00 0.00 WT5 +ATOM 33779 OH2 TIP3W7944 58.420 58.088 33.217 0.00 0.00 WT5 +ATOM 33780 H1 TIP3W7944 58.055 58.705 32.582 0.00 0.00 WT5 +ATOM 33781 H2 TIP3W7944 59.355 58.061 33.015 0.00 0.00 WT5 +ATOM 33782 OH2 TIP3W7951 57.596 62.047 21.229 0.00 0.00 WT5 +ATOM 33783 H1 TIP3W7951 58.458 62.138 20.823 0.00 0.00 WT5 +ATOM 33784 H2 TIP3W7951 57.669 61.263 21.773 0.00 0.00 WT5 +ATOM 33785 OH2 TIP3W7959 36.109 19.064 68.508 0.00 0.00 WT5 +ATOM 33786 H1 TIP3W7959 36.306 19.808 67.939 0.00 0.00 WT5 +ATOM 33787 H2 TIP3W7959 35.171 19.135 68.681 0.00 0.00 WT5 +ATOM 33788 OH2 TIP3W7978 23.272 38.304 32.899 0.00 0.00 WT5 +ATOM 33789 H1 TIP3W7978 23.044 37.424 33.200 0.00 0.00 WT5 +ATOM 33790 H2 TIP3W7978 24.012 38.170 32.307 0.00 0.00 WT5 +ATOM 33791 OH2 TIP3W7979 52.599 41.763 13.123 0.00 0.00 WT5 +ATOM 33792 H1 TIP3W7979 52.333 41.813 14.041 0.00 0.00 WT5 +ATOM 33793 H2 TIP3W7979 51.776 41.710 12.638 0.00 0.00 WT5 +ATOM 33794 OH2 TIP3W7985 8.129 47.581 50.297 0.00 0.00 WT5 +ATOM 33795 H1 TIP3W7985 8.730 46.843 50.195 0.00 0.00 WT5 +ATOM 33796 H2 TIP3W7985 8.613 48.212 50.831 0.00 0.00 WT5 +ATOM 33797 OH2 TIP3W7997 63.236 7.855 65.278 0.00 0.00 WT5 +ATOM 33798 H1 TIP3W7997 63.482 8.730 65.578 0.00 0.00 WT5 +ATOM 33799 H2 TIP3W7997 64.049 7.479 64.940 0.00 0.00 WT5 +ATOM 33800 OH2 TIP3W7998 59.752 36.336 37.170 0.00 0.00 WT5 +ATOM 33801 H1 TIP3W7998 59.279 35.819 36.519 0.00 0.00 WT5 +ATOM 33802 H2 TIP3W7998 60.674 36.123 37.022 0.00 0.00 WT5 +ATOM 33803 OH2 TIP3W8000 62.711 25.862 25.910 0.00 0.00 WT5 +ATOM 33804 H1 TIP3W8000 62.201 25.164 26.321 0.00 0.00 WT5 +ATOM 33805 H2 TIP3W8000 63.567 25.467 25.743 0.00 0.00 WT5 +ATOM 33806 OH2 TIP3W8014 69.313 61.735 57.196 0.00 0.00 WT5 +ATOM 33807 H1 TIP3W8014 69.476 60.956 57.728 0.00 0.00 WT5 +ATOM 33808 H2 TIP3W8014 68.812 62.316 57.770 0.00 0.00 WT5 +ATOM 33809 OH2 TIP3W8023 32.371 65.482 10.226 0.00 0.00 WT5 +ATOM 33810 H1 TIP3W8023 32.827 66.254 9.890 0.00 0.00 WT5 +ATOM 33811 H2 TIP3W8023 31.543 65.821 10.564 0.00 0.00 WT5 +ATOM 33812 OH2 TIP3W8024 50.125 9.882 57.886 0.00 0.00 WT5 +ATOM 33813 H1 TIP3W8024 49.466 9.864 58.579 0.00 0.00 WT5 +ATOM 33814 H2 TIP3W8024 50.962 9.908 58.351 0.00 0.00 WT5 +ATOM 33815 OH2 TIP3W8031 45.357 18.306 8.045 0.00 0.00 WT5 +ATOM 33816 H1 TIP3W8031 45.041 18.929 7.390 0.00 0.00 WT5 +ATOM 33817 H2 TIP3W8031 44.959 18.597 8.865 0.00 0.00 WT5 +ATOM 33818 OH2 TIP3W8034 31.013 46.278 65.510 0.00 0.00 WT5 +ATOM 33819 H1 TIP3W8034 30.672 47.172 65.514 0.00 0.00 WT5 +ATOM 33820 H2 TIP3W8034 31.964 46.384 65.527 0.00 0.00 WT5 +ATOM 33821 OH2 TIP3W8046 56.235 30.721 66.010 0.00 0.00 WT5 +ATOM 33822 H1 TIP3W8046 55.362 30.531 65.666 0.00 0.00 WT5 +ATOM 33823 H2 TIP3W8046 56.218 31.658 66.202 0.00 0.00 WT5 +ATOM 33824 OH2 TIP3W8064 10.003 49.271 67.821 0.00 0.00 WT5 +ATOM 33825 H1 TIP3W8064 10.282 50.186 67.779 0.00 0.00 WT5 +ATOM 33826 H2 TIP3W8064 9.576 49.111 66.980 0.00 0.00 WT5 +ATOM 33827 OH2 TIP3W8067 9.430 19.012 3.838 0.00 0.00 WT5 +ATOM 33828 H1 TIP3W8067 9.080 18.216 4.239 0.00 0.00 WT5 +ATOM 33829 H2 TIP3W8067 10.155 19.269 4.408 0.00 0.00 WT5 +ATOM 33830 OH2 TIP3W8068 38.533 13.083 43.098 0.00 0.00 WT5 +ATOM 33831 H1 TIP3W8068 38.601 14.033 43.011 0.00 0.00 WT5 +ATOM 33832 H2 TIP3W8068 39.005 12.738 42.340 0.00 0.00 WT5 +ATOM 33833 OH2 TIP3W8079 63.852 38.090 53.333 0.00 0.00 WT5 +ATOM 33834 H1 TIP3W8079 64.695 37.827 52.964 0.00 0.00 WT5 +ATOM 33835 H2 TIP3W8079 63.442 38.615 52.645 0.00 0.00 WT5 +ATOM 33836 OH2 TIP3W8123 59.995 69.606 1.646 0.00 0.00 WT5 +ATOM 33837 H1 TIP3W8123 60.924 69.807 1.532 0.00 0.00 WT5 +ATOM 33838 H2 TIP3W8123 59.721 69.248 0.802 0.00 0.00 WT5 +ATOM 33839 OH2 TIP3W8124 31.753 34.241 29.597 0.00 0.00 WT5 +ATOM 33840 H1 TIP3W8124 32.162 35.105 29.557 0.00 0.00 WT5 +ATOM 33841 H2 TIP3W8124 32.172 33.744 28.894 0.00 0.00 WT5 +ATOM 33842 OH2 TIP3W8133 31.317 64.479 51.083 0.00 0.00 WT5 +ATOM 33843 H1 TIP3W8133 30.815 65.183 51.493 0.00 0.00 WT5 +ATOM 33844 H2 TIP3W8133 30.683 63.772 50.960 0.00 0.00 WT5 +ATOM 33845 OH2 TIP3W8136 22.488 47.143 41.701 0.00 0.00 WT5 +ATOM 33846 H1 TIP3W8136 23.395 46.876 41.557 0.00 0.00 WT5 +ATOM 33847 H2 TIP3W8136 22.554 47.983 42.154 0.00 0.00 WT5 +ATOM 33848 OH2 TIP3W8140 7.631 6.776 54.021 0.00 0.00 WT5 +ATOM 33849 H1 TIP3W8140 8.230 7.515 54.125 0.00 0.00 WT5 +ATOM 33850 H2 TIP3W8140 7.846 6.189 54.745 0.00 0.00 WT5 +ATOM 33851 OH2 TIP3W8141 38.371 18.988 36.263 0.00 0.00 WT5 +ATOM 33852 H1 TIP3W8141 39.242 19.031 36.659 0.00 0.00 WT5 +ATOM 33853 H2 TIP3W8141 38.023 19.875 36.353 0.00 0.00 WT5 +ATOM 33854 OH2 TIP3W8161 25.524 23.109 67.722 0.00 0.00 WT5 +ATOM 33855 H1 TIP3W8161 26.090 23.065 68.493 0.00 0.00 WT5 +ATOM 33856 H2 TIP3W8161 25.632 22.259 67.296 0.00 0.00 WT5 +ATOM 33857 OH2 TIP3W8173 63.258 15.256 0.557 0.00 0.00 WT5 +ATOM 33858 H1 TIP3W8173 62.371 15.033 0.275 0.00 0.00 WT5 +ATOM 33859 H2 TIP3W8173 63.324 14.903 1.444 0.00 0.00 WT5 +ATOM 33860 OH2 TIP3W8174 64.804 57.740 27.149 0.00 0.00 WT5 +ATOM 33861 H1 TIP3W8174 64.460 57.756 26.256 0.00 0.00 WT5 +ATOM 33862 H2 TIP3W8174 65.667 58.150 27.081 0.00 0.00 WT5 +ATOM 33863 OH2 TIP3W8176 66.188 66.086 66.263 0.00 0.00 WT5 +ATOM 33864 H1 TIP3W8176 66.986 65.569 66.143 0.00 0.00 WT5 +ATOM 33865 H2 TIP3W8176 66.151 66.652 65.492 0.00 0.00 WT5 +ATOM 33866 OH2 TIP3W8183 36.092 5.092 38.480 0.00 0.00 WT5 +ATOM 33867 H1 TIP3W8183 36.361 5.374 37.606 0.00 0.00 WT5 +ATOM 33868 H2 TIP3W8183 35.325 5.629 38.680 0.00 0.00 WT5 +ATOM 33869 OH2 TIP3W8191 58.657 69.589 23.629 0.00 0.00 WT5 +ATOM 33870 H1 TIP3W8191 59.026 70.471 23.598 0.00 0.00 WT5 +ATOM 33871 H2 TIP3W8191 58.001 69.579 22.933 0.00 0.00 WT5 +ATOM 33872 OH2 TIP3W8193 61.719 28.116 40.712 0.00 0.00 WT5 +ATOM 33873 H1 TIP3W8193 61.365 28.008 39.829 0.00 0.00 WT5 +ATOM 33874 H2 TIP3W8193 62.281 28.889 40.652 0.00 0.00 WT5 +ATOM 33875 OH2 TIP3W8218 19.161 42.260 21.382 0.00 0.00 WT5 +ATOM 33876 H1 TIP3W8218 19.663 41.582 21.834 0.00 0.00 WT5 +ATOM 33877 H2 TIP3W8218 18.766 41.810 20.636 0.00 0.00 WT5 +ATOM 33878 OH2 TIP3W8222 61.248 15.967 45.247 0.00 0.00 WT5 +ATOM 33879 H1 TIP3W8222 62.036 16.352 44.863 0.00 0.00 WT5 +ATOM 33880 H2 TIP3W8222 60.838 16.687 45.726 0.00 0.00 WT5 +ATOM 33881 OH2 TIP3W8229 42.266 19.301 45.288 0.00 0.00 WT5 +ATOM 33882 H1 TIP3W8229 43.036 19.869 45.322 0.00 0.00 WT5 +ATOM 33883 H2 TIP3W8229 42.586 18.485 44.904 0.00 0.00 WT5 +ATOM 33884 OH2 TIP3W8230 48.514 42.460 31.294 0.00 0.00 WT5 +ATOM 33885 H1 TIP3W8230 48.691 43.344 30.974 0.00 0.00 WT5 +ATOM 33886 H2 TIP3W8230 48.497 41.918 30.505 0.00 0.00 WT5 +ATOM 33887 OH2 TIP3W8260 49.464 9.704 20.574 0.00 0.00 WT5 +ATOM 33888 H1 TIP3W8260 48.990 10.363 20.066 0.00 0.00 WT5 +ATOM 33889 H2 TIP3W8260 49.230 8.872 20.163 0.00 0.00 WT5 +ATOM 33890 OH2 TIP3W8263 64.725 10.023 43.360 0.00 0.00 WT5 +ATOM 33891 H1 TIP3W8263 63.900 10.509 43.337 0.00 0.00 WT5 +ATOM 33892 H2 TIP3W8263 65.303 10.558 43.905 0.00 0.00 WT5 +ATOM 33893 OH2 TIP3W8264 57.281 6.918 37.178 0.00 0.00 WT5 +ATOM 33894 H1 TIP3W8264 56.608 6.650 37.803 0.00 0.00 WT5 +ATOM 33895 H2 TIP3W8264 56.916 6.695 36.321 0.00 0.00 WT5 +ATOM 33896 OH2 TIP3W8265 10.798 39.411 24.312 0.00 0.00 WT5 +ATOM 33897 H1 TIP3W8265 10.883 39.472 25.263 0.00 0.00 WT5 +ATOM 33898 H2 TIP3W8265 11.699 39.384 23.991 0.00 0.00 WT5 +ATOM 33899 OH2 TIP3W8266 6.455 11.721 44.074 0.00 0.00 WT5 +ATOM 33900 H1 TIP3W8266 7.161 11.343 44.597 0.00 0.00 WT5 +ATOM 33901 H2 TIP3W8266 5.655 11.478 44.539 0.00 0.00 WT5 +ATOM 33902 OH2 TIP3W8278 69.145 54.025 47.656 0.00 0.00 WT5 +ATOM 33903 H1 TIP3W8278 69.421 53.140 47.416 0.00 0.00 WT5 +ATOM 33904 H2 TIP3W8278 69.954 54.537 47.650 0.00 0.00 WT5 +ATOM 33905 OH2 TIP3W8290 60.035 29.002 63.472 0.00 0.00 WT5 +ATOM 33906 H1 TIP3W8290 59.089 29.145 63.458 0.00 0.00 WT5 +ATOM 33907 H2 TIP3W8290 60.213 28.491 62.682 0.00 0.00 WT5 +ATOM 33908 OH2 TIP3W8308 2.957 31.766 26.410 0.00 0.00 WT5 +ATOM 33909 H1 TIP3W8308 2.905 30.821 26.266 0.00 0.00 WT5 +ATOM 33910 H2 TIP3W8308 2.641 31.889 27.305 0.00 0.00 WT5 +ATOM 33911 OH2 TIP3W8309 52.340 65.448 66.804 0.00 0.00 WT5 +ATOM 33912 H1 TIP3W8309 52.528 66.379 66.684 0.00 0.00 WT5 +ATOM 33913 H2 TIP3W8309 52.788 65.017 66.076 0.00 0.00 WT5 +ATOM 33914 OH2 TIP3W8328 18.716 61.823 47.829 0.00 0.00 WT5 +ATOM 33915 H1 TIP3W8328 18.550 61.830 48.772 0.00 0.00 WT5 +ATOM 33916 H2 TIP3W8328 18.279 62.610 47.503 0.00 0.00 WT5 +ATOM 33917 OH2 TIP3W8330 49.833 62.962 24.617 0.00 0.00 WT5 +ATOM 33918 H1 TIP3W8330 49.409 62.745 25.447 0.00 0.00 WT5 +ATOM 33919 H2 TIP3W8330 50.556 62.338 24.546 0.00 0.00 WT5 +ATOM 33920 OH2 TIP3W8351 19.046 48.767 30.368 0.00 0.00 WT5 +ATOM 33921 H1 TIP3W8351 18.753 49.463 30.956 0.00 0.00 WT5 +ATOM 33922 H2 TIP3W8351 19.899 48.503 30.712 0.00 0.00 WT5 +ATOM 33923 OH2 TIP3W8352 10.001 17.566 48.371 0.00 0.00 WT5 +ATOM 33924 H1 TIP3W8352 10.303 18.474 48.354 0.00 0.00 WT5 +ATOM 33925 H2 TIP3W8352 9.058 17.624 48.218 0.00 0.00 WT5 +ATOM 33926 OH2 TIP3W8357 70.277 70.013 61.236 0.00 0.00 WT5 +ATOM 33927 H1 TIP3W8357 69.503 70.137 60.685 0.00 0.00 WT5 +ATOM 33928 H2 TIP3W8357 70.134 69.169 61.663 0.00 0.00 WT5 +ATOM 33929 OH2 TIP3W8361 29.530 15.159 39.758 0.00 0.00 WT5 +ATOM 33930 H1 TIP3W8361 30.333 15.387 40.227 0.00 0.00 WT5 +ATOM 33931 H2 TIP3W8361 29.133 14.466 40.285 0.00 0.00 WT5 +ATOM 33932 OH2 TIP3W8368 50.599 43.544 16.385 0.00 0.00 WT5 +ATOM 33933 H1 TIP3W8368 51.175 42.816 16.151 0.00 0.00 WT5 +ATOM 33934 H2 TIP3W8368 50.747 43.676 17.322 0.00 0.00 WT5 +ATOM 33935 OH2 TIP3W8375 17.053 49.279 3.693 0.00 0.00 WT5 +ATOM 33936 H1 TIP3W8375 17.249 48.367 3.909 0.00 0.00 WT5 +ATOM 33937 H2 TIP3W8375 16.471 49.225 2.935 0.00 0.00 WT5 +ATOM 33938 OH2 TIP3W8376 43.330 69.946 62.071 0.00 0.00 WT5 +ATOM 33939 H1 TIP3W8376 43.628 69.884 62.979 0.00 0.00 WT5 +ATOM 33940 H2 TIP3W8376 43.147 70.877 61.942 0.00 0.00 WT5 +ATOM 33941 OH2 TIP3W8383 21.344 67.116 47.230 0.00 0.00 WT5 +ATOM 33942 H1 TIP3W8383 21.137 67.390 46.337 0.00 0.00 WT5 +ATOM 33943 H2 TIP3W8383 21.972 67.768 47.542 0.00 0.00 WT5 +ATOM 33944 OH2 TIP3W8387 13.405 28.576 0.746 0.00 0.00 WT5 +ATOM 33945 H1 TIP3W8387 13.552 29.237 0.070 0.00 0.00 WT5 +ATOM 33946 H2 TIP3W8387 12.468 28.387 0.698 0.00 0.00 WT5 +ATOM 33947 OH2 TIP3W8393 2.955 29.858 65.006 0.00 0.00 WT5 +ATOM 33948 H1 TIP3W8393 2.159 29.373 64.790 0.00 0.00 WT5 +ATOM 33949 H2 TIP3W8393 2.788 30.747 64.692 0.00 0.00 WT5 +ATOM 33950 OH2 TIP3W8395 13.815 61.019 63.528 0.00 0.00 WT5 +ATOM 33951 H1 TIP3W8395 13.400 60.261 63.938 0.00 0.00 WT5 +ATOM 33952 H2 TIP3W8395 14.224 60.671 62.736 0.00 0.00 WT5 +ATOM 33953 OH2 TIP3W8403 54.297 60.165 15.889 0.00 0.00 WT5 +ATOM 33954 H1 TIP3W8403 54.819 60.727 15.317 0.00 0.00 WT5 +ATOM 33955 H2 TIP3W8403 54.819 59.367 15.982 0.00 0.00 WT5 +ATOM 33956 OH2 TIP3W8408 19.508 33.058 51.377 0.00 0.00 WT5 +ATOM 33957 H1 TIP3W8408 19.201 32.446 52.045 0.00 0.00 WT5 +ATOM 33958 H2 TIP3W8408 18.712 33.473 51.046 0.00 0.00 WT5 +ATOM 33959 OH2 TIP3W8411 0.902 20.698 33.729 0.00 0.00 WT5 +ATOM 33960 H1 TIP3W8411 1.285 19.958 34.201 0.00 0.00 WT5 +ATOM 33961 H2 TIP3W8411 0.184 20.993 34.289 0.00 0.00 WT5 +ATOM 33962 OH2 TIP3W8414 14.645 53.611 63.889 0.00 0.00 WT5 +ATOM 33963 H1 TIP3W8414 14.435 52.678 63.923 0.00 0.00 WT5 +ATOM 33964 H2 TIP3W8414 15.455 53.657 63.381 0.00 0.00 WT5 +ATOM 33965 OH2 TIP3W8415 4.981 58.268 23.189 0.00 0.00 WT5 +ATOM 33966 H1 TIP3W8415 4.938 58.160 24.139 0.00 0.00 WT5 +ATOM 33967 H2 TIP3W8415 4.443 57.556 22.842 0.00 0.00 WT5 +ATOM 33968 OH2 TIP3W8419 45.481 67.780 45.933 0.00 0.00 WT5 +ATOM 33969 H1 TIP3W8419 44.723 67.661 45.361 0.00 0.00 WT5 +ATOM 33970 H2 TIP3W8419 46.178 68.079 45.349 0.00 0.00 WT5 +ATOM 33971 OH2 TIP3W8425 52.395 29.656 17.569 0.00 0.00 WT5 +ATOM 33972 H1 TIP3W8425 51.855 30.358 17.206 0.00 0.00 WT5 +ATOM 33973 H2 TIP3W8425 52.939 30.088 18.227 0.00 0.00 WT5 +ATOM 33974 OH2 TIP3W8440 43.300 58.443 37.748 0.00 0.00 WT5 +ATOM 33975 H1 TIP3W8440 42.612 57.965 37.285 0.00 0.00 WT5 +ATOM 33976 H2 TIP3W8440 42.955 59.331 37.840 0.00 0.00 WT5 +ATOM 33977 OH2 TIP3W8448 31.666 34.693 14.128 0.00 0.00 WT5 +ATOM 33978 H1 TIP3W8448 31.578 35.519 13.654 0.00 0.00 WT5 +ATOM 33979 H2 TIP3W8448 31.321 34.033 13.527 0.00 0.00 WT5 +ATOM 33980 OH2 TIP3W8452 20.208 64.485 51.463 0.00 0.00 WT5 +ATOM 33981 H1 TIP3W8452 21.013 64.069 51.155 0.00 0.00 WT5 +ATOM 33982 H2 TIP3W8452 19.971 65.096 50.764 0.00 0.00 WT5 +ATOM 33983 OH2 TIP3W8459 32.899 5.765 35.465 0.00 0.00 WT5 +ATOM 33984 H1 TIP3W8459 32.467 5.682 36.315 0.00 0.00 WT5 +ATOM 33985 H2 TIP3W8459 32.410 6.452 35.013 0.00 0.00 WT5 +ATOM 33986 OH2 TIP3W8466 36.135 68.188 63.870 0.00 0.00 WT5 +ATOM 33987 H1 TIP3W8466 36.290 69.085 64.166 0.00 0.00 WT5 +ATOM 33988 H2 TIP3W8466 36.769 68.055 63.166 0.00 0.00 WT5 +ATOM 33989 OH2 TIP3W8468 37.372 48.116 56.836 0.00 0.00 WT5 +ATOM 33990 H1 TIP3W8468 38.183 48.561 56.590 0.00 0.00 WT5 +ATOM 33991 H2 TIP3W8468 37.330 48.202 57.788 0.00 0.00 WT5 +ATOM 33992 OH2 TIP3W8488 15.235 27.934 27.766 0.00 0.00 WT5 +ATOM 33993 H1 TIP3W8488 15.528 28.136 28.654 0.00 0.00 WT5 +ATOM 33994 H2 TIP3W8488 14.280 27.908 27.829 0.00 0.00 WT5 +ATOM 33995 OH2 TIP3W8492 19.414 12.643 62.887 0.00 0.00 WT5 +ATOM 33996 H1 TIP3W8492 18.713 13.185 62.525 0.00 0.00 WT5 +ATOM 33997 H2 TIP3W8492 19.179 11.749 62.639 0.00 0.00 WT5 +ATOM 33998 OH2 TIP3W8500 59.053 65.015 23.549 0.00 0.00 WT5 +ATOM 33999 H1 TIP3W8500 59.533 65.410 24.276 0.00 0.00 WT5 +ATOM 34000 H2 TIP3W8500 58.175 64.858 23.898 0.00 0.00 WT5 +ATOM 34001 OH2 TIP3W8518 67.204 43.750 44.696 0.00 0.00 WT5 +ATOM 34002 H1 TIP3W8518 67.599 44.335 45.343 0.00 0.00 WT5 +ATOM 34003 H2 TIP3W8518 66.923 44.330 43.988 0.00 0.00 WT5 +ATOM 34004 OH2 TIP3W8520 1.193 53.607 15.016 0.00 0.00 WT5 +ATOM 34005 H1 TIP3W8520 0.801 52.928 14.468 0.00 0.00 WT5 +ATOM 34006 H2 TIP3W8520 0.693 54.398 14.814 0.00 0.00 WT5 +ATOM 34007 OH2 TIP3W8528 55.043 59.964 36.794 0.00 0.00 WT5 +ATOM 34008 H1 TIP3W8528 54.278 59.611 37.249 0.00 0.00 WT5 +ATOM 34009 H2 TIP3W8528 55.761 59.865 37.420 0.00 0.00 WT5 +ATOM 34010 OH2 TIP3W8534 15.850 55.051 67.550 0.00 0.00 WT5 +ATOM 34011 H1 TIP3W8534 14.992 54.634 67.629 0.00 0.00 WT5 +ATOM 34012 H2 TIP3W8534 16.290 54.853 68.376 0.00 0.00 WT5 +ATOM 34013 OH2 TIP3W8536 6.744 65.971 14.500 0.00 0.00 WT5 +ATOM 34014 H1 TIP3W8536 6.447 66.472 13.740 0.00 0.00 WT5 +ATOM 34015 H2 TIP3W8536 7.682 65.846 14.353 0.00 0.00 WT5 +ATOM 34016 OH2 TIP3W8537 70.035 30.943 69.234 0.00 0.00 WT5 +ATOM 34017 H1 TIP3W8537 70.051 30.462 70.062 0.00 0.00 WT5 +ATOM 34018 H2 TIP3W8537 70.505 31.756 69.420 0.00 0.00 WT5 +ATOM 34019 OH2 TIP3W8549 35.080 59.938 20.362 0.00 0.00 WT5 +ATOM 34020 H1 TIP3W8549 34.809 60.845 20.217 0.00 0.00 WT5 +ATOM 34021 H2 TIP3W8549 35.637 59.976 21.140 0.00 0.00 WT5 +ATOM 34022 OH2 TIP3W8551 8.139 58.445 45.428 0.00 0.00 WT5 +ATOM 34023 H1 TIP3W8551 8.364 59.317 45.753 0.00 0.00 WT5 +ATOM 34024 H2 TIP3W8551 7.345 58.208 45.908 0.00 0.00 WT5 +ATOM 34025 OH2 TIP3W8555 4.031 41.734 42.969 0.00 0.00 WT5 +ATOM 34026 H1 TIP3W8555 4.026 41.106 42.246 0.00 0.00 WT5 +ATOM 34027 H2 TIP3W8555 4.066 41.192 43.757 0.00 0.00 WT5 +ATOM 34028 OH2 TIP3W8556 64.992 7.449 36.225 0.00 0.00 WT5 +ATOM 34029 H1 TIP3W8556 64.551 6.972 35.522 0.00 0.00 WT5 +ATOM 34030 H2 TIP3W8556 65.737 6.896 36.460 0.00 0.00 WT5 +ATOM 34031 OH2 TIP3W8558 32.263 47.460 23.743 0.00 0.00 WT5 +ATOM 34032 H1 TIP3W8558 31.946 47.259 24.624 0.00 0.00 WT5 +ATOM 34033 H2 TIP3W8558 32.339 48.414 23.728 0.00 0.00 WT5 +ATOM 34034 OH2 TIP3W8560 26.400 49.495 23.796 0.00 0.00 WT5 +ATOM 34035 H1 TIP3W8560 26.692 48.603 23.983 0.00 0.00 WT5 +ATOM 34036 H2 TIP3W8560 25.563 49.384 23.344 0.00 0.00 WT5 +ATOM 34037 OH2 TIP3W8566 2.223 21.646 51.774 0.00 0.00 WT5 +ATOM 34038 H1 TIP3W8566 2.726 21.661 52.588 0.00 0.00 WT5 +ATOM 34039 H2 TIP3W8566 2.135 22.568 51.529 0.00 0.00 WT5 +ATOM 34040 OH2 TIP3W8567 49.484 9.134 17.111 0.00 0.00 WT5 +ATOM 34041 H1 TIP3W8567 50.075 9.726 16.646 0.00 0.00 WT5 +ATOM 34042 H2 TIP3W8567 48.998 8.687 16.418 0.00 0.00 WT5 +ATOM 34043 OH2 TIP3W8570 12.538 65.403 18.856 0.00 0.00 WT5 +ATOM 34044 H1 TIP3W8570 12.953 66.158 18.439 0.00 0.00 WT5 +ATOM 34045 H2 TIP3W8570 13.221 65.033 19.416 0.00 0.00 WT5 +ATOM 34046 OH2 TIP3W8574 63.902 58.268 17.637 0.00 0.00 WT5 +ATOM 34047 H1 TIP3W8574 63.579 59.168 17.679 0.00 0.00 WT5 +ATOM 34048 H2 TIP3W8574 64.691 58.322 17.098 0.00 0.00 WT5 +ATOM 34049 OH2 TIP3W8579 37.113 40.410 28.048 0.00 0.00 WT5 +ATOM 34050 H1 TIP3W8579 37.390 41.177 28.549 0.00 0.00 WT5 +ATOM 34051 H2 TIP3W8579 36.947 39.739 28.711 0.00 0.00 WT5 +ATOM 34052 OH2 TIP3W8585 48.697 47.255 69.675 0.00 0.00 WT5 +ATOM 34053 H1 TIP3W8585 47.780 47.382 69.428 0.00 0.00 WT5 +ATOM 34054 H2 TIP3W8585 49.194 47.689 68.982 0.00 0.00 WT5 +ATOM 34055 OH2 TIP3W8600 50.001 67.884 14.116 0.00 0.00 WT5 +ATOM 34056 H1 TIP3W8600 49.186 67.880 13.614 0.00 0.00 WT5 +ATOM 34057 H2 TIP3W8600 50.551 68.531 13.675 0.00 0.00 WT5 +ATOM 34058 OH2 TIP3W8607 66.533 30.927 37.291 0.00 0.00 WT5 +ATOM 34059 H1 TIP3W8607 65.733 30.450 37.067 0.00 0.00 WT5 +ATOM 34060 H2 TIP3W8607 66.472 31.744 36.796 0.00 0.00 WT5 +ATOM 34061 OH2 TIP3W8608 39.999 54.560 23.264 0.00 0.00 WT5 +ATOM 34062 H1 TIP3W8608 39.341 53.916 23.003 0.00 0.00 WT5 +ATOM 34063 H2 TIP3W8608 40.539 54.681 22.483 0.00 0.00 WT5 +ATOM 34064 OH2 TIP3W8622 32.913 60.677 16.861 0.00 0.00 WT5 +ATOM 34065 H1 TIP3W8622 32.084 60.329 17.190 0.00 0.00 WT5 +ATOM 34066 H2 TIP3W8622 33.174 61.329 17.511 0.00 0.00 WT5 +ATOM 34067 OH2 TIP3W8626 32.494 53.488 32.093 0.00 0.00 WT5 +ATOM 34068 H1 TIP3W8626 32.278 52.600 32.378 0.00 0.00 WT5 +ATOM 34069 H2 TIP3W8626 31.651 53.877 31.859 0.00 0.00 WT5 +ATOM 34070 OH2 TIP3W8628 25.126 61.203 5.716 0.00 0.00 WT5 +ATOM 34071 H1 TIP3W8628 25.528 61.409 6.561 0.00 0.00 WT5 +ATOM 34072 H2 TIP3W8628 24.268 61.626 5.749 0.00 0.00 WT5 +ATOM 34073 OH2 TIP3W8642 29.599 10.265 48.200 0.00 0.00 WT5 +ATOM 34074 H1 TIP3W8642 28.934 9.646 47.900 0.00 0.00 WT5 +ATOM 34075 H2 TIP3W8642 30.376 10.051 47.684 0.00 0.00 WT5 +ATOM 34076 OH2 TIP3W8645 39.870 56.989 51.784 0.00 0.00 WT5 +ATOM 34077 H1 TIP3W8645 40.387 56.279 52.165 0.00 0.00 WT5 +ATOM 34078 H2 TIP3W8645 39.236 56.547 51.218 0.00 0.00 WT5 +ATOM 34079 OH2 TIP3W8653 60.572 64.546 56.298 0.00 0.00 WT5 +ATOM 34080 H1 TIP3W8653 59.922 63.911 56.598 0.00 0.00 WT5 +ATOM 34081 H2 TIP3W8653 60.447 65.305 56.868 0.00 0.00 WT5 +ATOM 34082 OH2 TIP3W8658 66.382 46.924 30.685 0.00 0.00 WT5 +ATOM 34083 H1 TIP3W8658 66.990 46.887 31.423 0.00 0.00 WT5 +ATOM 34084 H2 TIP3W8658 65.592 46.487 31.002 0.00 0.00 WT5 +ATOM 34085 OH2 TIP3W8661 66.125 65.732 24.806 0.00 0.00 WT5 +ATOM 34086 H1 TIP3W8661 66.040 66.208 25.632 0.00 0.00 WT5 +ATOM 34087 H2 TIP3W8661 65.972 66.392 24.131 0.00 0.00 WT5 +ATOM 34088 OH2 TIP3W8662 43.688 51.626 38.450 0.00 0.00 WT5 +ATOM 34089 H1 TIP3W8662 43.491 52.518 38.734 0.00 0.00 WT5 +ATOM 34090 H2 TIP3W8662 44.643 51.569 38.480 0.00 0.00 WT5 +ATOM 34091 OH2 TIP3W8666 13.120 47.937 2.587 0.00 0.00 WT5 +ATOM 34092 H1 TIP3W8666 12.816 48.653 3.145 0.00 0.00 WT5 +ATOM 34093 H2 TIP3W8666 13.800 48.331 2.040 0.00 0.00 WT5 +ATOM 34094 OH2 TIP3W8675 20.029 58.263 25.298 0.00 0.00 WT5 +ATOM 34095 H1 TIP3W8675 19.824 58.856 26.021 0.00 0.00 WT5 +ATOM 34096 H2 TIP3W8675 19.903 58.793 24.511 0.00 0.00 WT5 +ATOM 34097 OH2 TIP3W8679 10.049 16.521 50.854 0.00 0.00 WT5 +ATOM 34098 H1 TIP3W8679 10.319 16.802 49.980 0.00 0.00 WT5 +ATOM 34099 H2 TIP3W8679 9.590 17.277 51.219 0.00 0.00 WT5 +ATOM 34100 OH2 TIP3W8680 25.404 10.804 22.164 0.00 0.00 WT5 +ATOM 34101 H1 TIP3W8680 25.509 11.558 22.744 0.00 0.00 WT5 +ATOM 34102 H2 TIP3W8680 24.753 10.255 22.601 0.00 0.00 WT5 +ATOM 34103 OH2 TIP3W8683 38.137 52.531 3.892 0.00 0.00 WT5 +ATOM 34104 H1 TIP3W8683 38.703 53.160 4.339 0.00 0.00 WT5 +ATOM 34105 H2 TIP3W8683 38.660 51.731 3.842 0.00 0.00 WT5 +ATOM 34106 OH2 TIP3W8687 39.853 10.132 37.232 0.00 0.00 WT5 +ATOM 34107 H1 TIP3W8687 38.933 10.269 37.008 0.00 0.00 WT5 +ATOM 34108 H2 TIP3W8687 39.837 9.839 38.143 0.00 0.00 WT5 +ATOM 34109 OH2 TIP3W8688 58.169 61.233 65.580 0.00 0.00 WT5 +ATOM 34110 H1 TIP3W8688 59.008 61.660 65.405 0.00 0.00 WT5 +ATOM 34111 H2 TIP3W8688 58.111 61.202 66.535 0.00 0.00 WT5 +ATOM 34112 OH2 TIP3W8691 47.417 31.177 10.937 0.00 0.00 WT5 +ATOM 34113 H1 TIP3W8691 46.642 30.781 10.537 0.00 0.00 WT5 +ATOM 34114 H2 TIP3W8691 48.153 30.684 10.573 0.00 0.00 WT5 +ATOM 34115 OH2 TIP3W8695 37.955 15.224 58.724 0.00 0.00 WT5 +ATOM 34116 H1 TIP3W8695 38.736 15.776 58.700 0.00 0.00 WT5 +ATOM 34117 H2 TIP3W8695 37.228 15.840 58.809 0.00 0.00 WT5 +ATOM 34118 OH2 TIP3W8699 66.130 64.294 40.737 0.00 0.00 WT5 +ATOM 34119 H1 TIP3W8699 66.121 65.250 40.784 0.00 0.00 WT5 +ATOM 34120 H2 TIP3W8699 66.863 64.089 40.157 0.00 0.00 WT5 +ATOM 34121 OH2 TIP3W8701 26.474 21.814 52.957 0.00 0.00 WT5 +ATOM 34122 H1 TIP3W8701 25.610 21.937 53.350 0.00 0.00 WT5 +ATOM 34123 H2 TIP3W8701 26.386 21.021 52.428 0.00 0.00 WT5 +ATOM 34124 OH2 TIP3W8711 58.154 67.493 53.704 0.00 0.00 WT5 +ATOM 34125 H1 TIP3W8711 58.440 66.590 53.844 0.00 0.00 WT5 +ATOM 34126 H2 TIP3W8711 58.848 67.884 53.174 0.00 0.00 WT5 +ATOM 34127 OH2 TIP3W8713 22.473 30.793 31.442 0.00 0.00 WT5 +ATOM 34128 H1 TIP3W8713 22.238 31.626 31.850 0.00 0.00 WT5 +ATOM 34129 H2 TIP3W8713 22.006 30.794 30.606 0.00 0.00 WT5 +ATOM 34130 OH2 TIP3W8721 53.896 20.018 31.460 0.00 0.00 WT5 +ATOM 34131 H1 TIP3W8721 54.416 19.215 31.433 0.00 0.00 WT5 +ATOM 34132 H2 TIP3W8721 53.956 20.373 30.573 0.00 0.00 WT5 +ATOM 34133 OH2 TIP3W8722 70.135 64.342 4.372 0.00 0.00 WT5 +ATOM 34134 H1 TIP3W8722 69.977 64.631 3.474 0.00 0.00 WT5 +ATOM 34135 H2 TIP3W8722 70.569 63.494 4.279 0.00 0.00 WT5 +ATOM 34136 OH2 TIP3W8723 55.192 45.261 17.484 0.00 0.00 WT5 +ATOM 34137 H1 TIP3W8723 56.073 45.172 17.847 0.00 0.00 WT5 +ATOM 34138 H2 TIP3W8723 54.966 46.181 17.625 0.00 0.00 WT5 +ATOM 34139 OH2 TIP3W8732 67.846 62.284 60.769 0.00 0.00 WT5 +ATOM 34140 H1 TIP3W8732 67.911 61.336 60.884 0.00 0.00 WT5 +ATOM 34141 H2 TIP3W8732 67.592 62.397 59.853 0.00 0.00 WT5 +ATOM 34142 OH2 TIP3W8748 51.387 63.399 55.924 0.00 0.00 WT5 +ATOM 34143 H1 TIP3W8748 51.949 62.783 55.453 0.00 0.00 WT5 +ATOM 34144 H2 TIP3W8748 50.713 63.642 55.291 0.00 0.00 WT5 +ATOM 34145 OH2 TIP3W8774 45.222 62.168 28.991 0.00 0.00 WT5 +ATOM 34146 H1 TIP3W8774 44.266 62.204 29.030 0.00 0.00 WT5 +ATOM 34147 H2 TIP3W8774 45.504 63.064 29.172 0.00 0.00 WT5 +ATOM 34148 OH2 TIP3W8780 55.107 60.769 31.655 0.00 0.00 WT5 +ATOM 34149 H1 TIP3W8780 54.782 60.083 31.072 0.00 0.00 WT5 +ATOM 34150 H2 TIP3W8780 54.318 61.149 32.042 0.00 0.00 WT5 +ATOM 34151 OH2 TIP3W8791 3.920 36.107 8.336 0.00 0.00 WT5 +ATOM 34152 H1 TIP3W8791 3.747 35.359 7.764 0.00 0.00 WT5 +ATOM 34153 H2 TIP3W8791 3.766 36.872 7.783 0.00 0.00 WT5 +ATOM 34154 OH2 TIP3W8794 57.600 34.197 38.954 0.00 0.00 WT5 +ATOM 34155 H1 TIP3W8794 57.906 34.046 38.060 0.00 0.00 WT5 +ATOM 34156 H2 TIP3W8794 58.236 34.809 39.325 0.00 0.00 WT5 +ATOM 34157 OH2 TIP3W8798 17.571 16.772 36.730 0.00 0.00 WT5 +ATOM 34158 H1 TIP3W8798 18.172 17.441 37.059 0.00 0.00 WT5 +ATOM 34159 H2 TIP3W8798 16.893 17.265 36.269 0.00 0.00 WT5 +ATOM 34160 OH2 TIP3W8800 19.542 15.414 39.048 0.00 0.00 WT5 +ATOM 34161 H1 TIP3W8800 20.064 14.661 38.772 0.00 0.00 WT5 +ATOM 34162 H2 TIP3W8800 18.642 15.091 39.061 0.00 0.00 WT5 +ATOM 34163 OH2 TIP3W8809 17.956 46.272 24.107 0.00 0.00 WT5 +ATOM 34164 H1 TIP3W8809 18.661 45.678 23.846 0.00 0.00 WT5 +ATOM 34165 H2 TIP3W8809 18.213 47.121 23.747 0.00 0.00 WT5 +ATOM 34166 OH2 TIP3W8813 12.363 35.875 32.672 0.00 0.00 WT5 +ATOM 34167 H1 TIP3W8813 12.105 36.124 31.784 0.00 0.00 WT5 +ATOM 34168 H2 TIP3W8813 13.076 35.249 32.548 0.00 0.00 WT5 +ATOM 34169 OH2 TIP3W8822 1.322 57.650 29.770 0.00 0.00 WT5 +ATOM 34170 H1 TIP3W8822 1.766 57.712 30.615 0.00 0.00 WT5 +ATOM 34171 H2 TIP3W8822 0.418 57.907 29.954 0.00 0.00 WT5 +ATOM 34172 OH2 TIP3W8824 19.780 62.105 27.343 0.00 0.00 WT5 +ATOM 34173 H1 TIP3W8824 18.961 62.060 27.835 0.00 0.00 WT5 +ATOM 34174 H2 TIP3W8824 20.148 61.224 27.408 0.00 0.00 WT5 +ATOM 34175 OH2 TIP3W8829 48.661 29.999 26.850 0.00 0.00 WT5 +ATOM 34176 H1 TIP3W8829 49.530 29.734 27.150 0.00 0.00 WT5 +ATOM 34177 H2 TIP3W8829 48.405 29.320 26.227 0.00 0.00 WT5 +ATOM 34178 OH2 TIP3W8833 7.155 35.106 26.002 0.00 0.00 WT5 +ATOM 34179 H1 TIP3W8833 7.392 35.255 26.918 0.00 0.00 WT5 +ATOM 34180 H2 TIP3W8833 6.759 34.234 25.995 0.00 0.00 WT5 +ATOM 34181 OH2 TIP3W8836 59.427 54.943 2.263 0.00 0.00 WT5 +ATOM 34182 H1 TIP3W8836 58.877 54.161 2.313 0.00 0.00 WT5 +ATOM 34183 H2 TIP3W8836 59.865 54.874 1.414 0.00 0.00 WT5 +ATOM 34184 OH2 TIP3W8841 34.164 5.545 8.423 0.00 0.00 WT5 +ATOM 34185 H1 TIP3W8841 33.389 5.095 8.757 0.00 0.00 WT5 +ATOM 34186 H2 TIP3W8841 33.993 6.472 8.587 0.00 0.00 WT5 +ATOM 34187 OH2 TIP3W8845 0.897 39.690 41.111 0.00 0.00 WT5 +ATOM 34188 H1 TIP3W8845 1.847 39.767 41.203 0.00 0.00 WT5 +ATOM 34189 H2 TIP3W8845 0.563 39.741 42.006 0.00 0.00 WT5 +ATOM 34190 OH2 TIP3W8851 39.817 64.011 18.749 0.00 0.00 WT5 +ATOM 34191 H1 TIP3W8851 39.786 64.966 18.686 0.00 0.00 WT5 +ATOM 34192 H2 TIP3W8851 39.027 63.715 18.296 0.00 0.00 WT5 +ATOM 34193 OH2 TIP3W8855 57.894 28.852 52.732 0.00 0.00 WT5 +ATOM 34194 H1 TIP3W8855 57.230 28.250 53.069 0.00 0.00 WT5 +ATOM 34195 H2 TIP3W8855 57.725 28.892 51.790 0.00 0.00 WT5 +ATOM 34196 OH2 TIP3W8860 61.405 66.987 21.397 0.00 0.00 WT5 +ATOM 34197 H1 TIP3W8860 61.542 67.075 22.340 0.00 0.00 WT5 +ATOM 34198 H2 TIP3W8860 61.754 67.798 21.027 0.00 0.00 WT5 +ATOM 34199 OH2 TIP3W8864 30.787 43.623 15.512 0.00 0.00 WT5 +ATOM 34200 H1 TIP3W8864 30.379 43.519 14.652 0.00 0.00 WT5 +ATOM 34201 H2 TIP3W8864 30.300 43.028 16.082 0.00 0.00 WT5 +ATOM 34202 OH2 TIP3W8869 6.092 28.090 53.989 0.00 0.00 WT5 +ATOM 34203 H1 TIP3W8869 7.018 28.097 54.230 0.00 0.00 WT5 +ATOM 34204 H2 TIP3W8869 6.024 28.730 53.280 0.00 0.00 WT5 +ATOM 34205 OH2 TIP3W8870 43.570 37.775 50.002 0.00 0.00 WT5 +ATOM 34206 H1 TIP3W8870 43.226 38.613 50.310 0.00 0.00 WT5 +ATOM 34207 H2 TIP3W8870 44.485 37.955 49.787 0.00 0.00 WT5 +ATOM 34208 OH2 TIP3W8872 62.325 46.823 10.951 0.00 0.00 WT5 +ATOM 34209 H1 TIP3W8872 61.647 47.425 10.644 0.00 0.00 WT5 +ATOM 34210 H2 TIP3W8872 62.932 47.376 11.444 0.00 0.00 WT5 +ATOM 34211 OH2 TIP3W8876 68.293 7.695 43.348 0.00 0.00 WT5 +ATOM 34212 H1 TIP3W8876 67.388 7.466 43.135 0.00 0.00 WT5 +ATOM 34213 H2 TIP3W8876 68.294 8.651 43.394 0.00 0.00 WT5 +ATOM 34214 OH2 TIP3W8877 8.420 2.681 36.250 0.00 0.00 WT5 +ATOM 34215 H1 TIP3W8877 7.603 2.603 35.758 0.00 0.00 WT5 +ATOM 34216 H2 TIP3W8877 9.092 2.351 35.654 0.00 0.00 WT5 +ATOM 34217 OH2 TIP3W8879 34.829 12.879 22.247 0.00 0.00 WT5 +ATOM 34218 H1 TIP3W8879 35.028 13.193 23.129 0.00 0.00 WT5 +ATOM 34219 H2 TIP3W8879 34.234 13.537 21.887 0.00 0.00 WT5 +ATOM 34220 OH2 TIP3W8890 53.156 32.926 46.203 0.00 0.00 WT5 +ATOM 34221 H1 TIP3W8890 52.544 33.490 46.676 0.00 0.00 WT5 +ATOM 34222 H2 TIP3W8890 52.938 32.040 46.493 0.00 0.00 WT5 +ATOM 34223 OH2 TIP3W8892 3.935 62.303 49.341 0.00 0.00 WT5 +ATOM 34224 H1 TIP3W8892 3.014 62.060 49.249 0.00 0.00 WT5 +ATOM 34225 H2 TIP3W8892 4.124 62.830 48.564 0.00 0.00 WT5 +ATOM 34226 OH2 TIP3W8893 37.273 40.438 49.579 0.00 0.00 WT5 +ATOM 34227 H1 TIP3W8893 36.730 40.335 50.360 0.00 0.00 WT5 +ATOM 34228 H2 TIP3W8893 36.683 40.248 48.850 0.00 0.00 WT5 +ATOM 34229 OH2 TIP3W8894 65.035 50.388 50.805 0.00 0.00 WT5 +ATOM 34230 H1 TIP3W8894 65.960 50.143 50.772 0.00 0.00 WT5 +ATOM 34231 H2 TIP3W8894 64.848 50.494 51.738 0.00 0.00 WT5 +ATOM 34232 OH2 TIP3W8895 45.064 29.206 57.002 0.00 0.00 WT5 +ATOM 34233 H1 TIP3W8895 45.176 30.141 57.172 0.00 0.00 WT5 +ATOM 34234 H2 TIP3W8895 44.665 28.863 57.802 0.00 0.00 WT5 +ATOM 34235 OH2 TIP3W8902 9.638 9.015 28.864 0.00 0.00 WT5 +ATOM 34236 H1 TIP3W8902 9.623 8.249 28.290 0.00 0.00 WT5 +ATOM 34237 H2 TIP3W8902 10.204 9.642 28.412 0.00 0.00 WT5 +ATOM 34238 OH2 TIP3W8904 53.803 24.932 44.201 0.00 0.00 WT5 +ATOM 34239 H1 TIP3W8904 53.881 25.041 43.253 0.00 0.00 WT5 +ATOM 34240 H2 TIP3W8904 52.925 25.251 44.408 0.00 0.00 WT5 +ATOM 34241 OH2 TIP3W8920 1.431 47.648 48.363 0.00 0.00 WT5 +ATOM 34242 H1 TIP3W8920 2.040 47.841 49.075 0.00 0.00 WT5 +ATOM 34243 H2 TIP3W8920 1.080 46.783 48.575 0.00 0.00 WT5 +ATOM 34244 OH2 TIP3W8927 44.657 30.960 54.114 0.00 0.00 WT5 +ATOM 34245 H1 TIP3W8927 43.919 31.032 54.720 0.00 0.00 WT5 +ATOM 34246 H2 TIP3W8927 45.403 31.310 54.601 0.00 0.00 WT5 +ATOM 34247 OH2 TIP3W8928 19.128 19.863 28.963 0.00 0.00 WT5 +ATOM 34248 H1 TIP3W8928 18.240 20.137 29.191 0.00 0.00 WT5 +ATOM 34249 H2 TIP3W8928 19.534 19.644 29.802 0.00 0.00 WT5 +ATOM 34250 OH2 TIP3W8931 31.493 57.253 38.765 0.00 0.00 WT5 +ATOM 34251 H1 TIP3W8931 31.879 57.872 39.385 0.00 0.00 WT5 +ATOM 34252 H2 TIP3W8931 32.162 56.578 38.652 0.00 0.00 WT5 +ATOM 34253 OH2 TIP3W8935 11.357 61.091 31.888 0.00 0.00 WT5 +ATOM 34254 H1 TIP3W8935 11.230 61.949 32.292 0.00 0.00 WT5 +ATOM 34255 H2 TIP3W8935 11.797 60.571 32.560 0.00 0.00 WT5 +ATOM 34256 OH2 TIP3W8937 22.319 43.493 12.911 0.00 0.00 WT5 +ATOM 34257 H1 TIP3W8937 21.981 43.352 12.027 0.00 0.00 WT5 +ATOM 34258 H2 TIP3W8937 23.269 43.533 12.802 0.00 0.00 WT5 +ATOM 34259 OH2 TIP3W8938 5.373 50.273 44.531 0.00 0.00 WT5 +ATOM 34260 H1 TIP3W8938 5.373 50.270 43.574 0.00 0.00 WT5 +ATOM 34261 H2 TIP3W8938 5.933 51.012 44.769 0.00 0.00 WT5 +ATOM 34262 OH2 TIP3W8939 58.930 56.752 4.169 0.00 0.00 WT5 +ATOM 34263 H1 TIP3W8939 58.922 56.088 3.480 0.00 0.00 WT5 +ATOM 34264 H2 TIP3W8939 58.017 56.819 4.449 0.00 0.00 WT5 +ATOM 34265 OH2 TIP3W8942 47.472 58.822 20.867 0.00 0.00 WT5 +ATOM 34266 H1 TIP3W8942 47.090 59.187 20.069 0.00 0.00 WT5 +ATOM 34267 H2 TIP3W8942 48.389 59.097 20.842 0.00 0.00 WT5 +ATOM 34268 OH2 TIP3W8956 62.107 32.295 21.353 0.00 0.00 WT5 +ATOM 34269 H1 TIP3W8956 61.213 32.637 21.342 0.00 0.00 WT5 +ATOM 34270 H2 TIP3W8956 62.000 31.345 21.390 0.00 0.00 WT5 +ATOM 34271 OH2 TIP3W8959 29.588 16.525 49.123 0.00 0.00 WT5 +ATOM 34272 H1 TIP3W8959 29.441 16.223 50.020 0.00 0.00 WT5 +ATOM 34273 H2 TIP3W8959 28.837 17.087 48.933 0.00 0.00 WT5 +ATOM 34274 OH2 TIP3W8960 5.606 23.279 16.398 0.00 0.00 WT5 +ATOM 34275 H1 TIP3W8960 6.157 22.633 15.955 0.00 0.00 WT5 +ATOM 34276 H2 TIP3W8960 4.986 23.564 15.727 0.00 0.00 WT5 +ATOM 34277 OH2 TIP3W8964 34.554 22.793 48.057 0.00 0.00 WT5 +ATOM 34278 H1 TIP3W8964 34.620 21.868 48.293 0.00 0.00 WT5 +ATOM 34279 H2 TIP3W8964 34.747 23.262 48.869 0.00 0.00 WT5 +ATOM 34280 OH2 TIP3W8972 53.669 67.896 66.328 0.00 0.00 WT5 +ATOM 34281 H1 TIP3W8972 53.523 68.610 65.707 0.00 0.00 WT5 +ATOM 34282 H2 TIP3W8972 53.489 68.282 67.185 0.00 0.00 WT5 +ATOM 34283 OH2 TIP3W8973 31.259 60.792 31.590 0.00 0.00 WT5 +ATOM 34284 H1 TIP3W8973 30.637 61.468 31.322 0.00 0.00 WT5 +ATOM 34285 H2 TIP3W8973 30.712 60.051 31.850 0.00 0.00 WT5 +ATOM 34286 OH2 TIP3W8977 50.406 64.203 68.200 0.00 0.00 WT5 +ATOM 34287 H1 TIP3W8977 51.033 64.831 67.840 0.00 0.00 WT5 +ATOM 34288 H2 TIP3W8977 49.585 64.399 67.749 0.00 0.00 WT5 +ATOM 34289 OH2 TIP3W8982 61.113 52.585 11.962 0.00 0.00 WT5 +ATOM 34290 H1 TIP3W8982 61.021 53.303 11.335 0.00 0.00 WT5 +ATOM 34291 H2 TIP3W8982 60.391 51.992 11.755 0.00 0.00 WT5 +ATOM 34292 OH2 TIP3W8984 54.669 9.405 22.614 0.00 0.00 WT5 +ATOM 34293 H1 TIP3W8984 54.771 9.790 23.484 0.00 0.00 WT5 +ATOM 34294 H2 TIP3W8984 53.974 8.755 22.719 0.00 0.00 WT5 +ATOM 34295 OH2 TIP3W8988 7.175 19.545 43.745 0.00 0.00 WT5 +ATOM 34296 H1 TIP3W8988 7.332 19.909 42.873 0.00 0.00 WT5 +ATOM 34297 H2 TIP3W8988 7.910 19.860 44.271 0.00 0.00 WT5 +ATOM 34298 OH2 TIP3W9005 16.588 46.845 39.026 0.00 0.00 WT5 +ATOM 34299 H1 TIP3W9005 17.529 46.965 38.896 0.00 0.00 WT5 +ATOM 34300 H2 TIP3W9005 16.508 46.532 39.927 0.00 0.00 WT5 +ATOM 34301 OH2 TIP3W9012 70.418 45.357 1.444 0.00 0.00 WT5 +ATOM 34302 H1 TIP3W9012 69.626 45.526 1.956 0.00 0.00 WT5 +ATOM 34303 H2 TIP3W9012 71.106 45.841 1.900 0.00 0.00 WT5 +ATOM 34304 OH2 TIP3W9017 60.633 22.407 67.377 0.00 0.00 WT5 +ATOM 34305 H1 TIP3W9017 61.083 23.170 67.015 0.00 0.00 WT5 +ATOM 34306 H2 TIP3W9017 61.317 21.920 67.837 0.00 0.00 WT5 +ATOM 34307 OH2 TIP3W9022 31.031 67.650 17.420 0.00 0.00 WT5 +ATOM 34308 H1 TIP3W9022 31.029 68.455 16.903 0.00 0.00 WT5 +ATOM 34309 H2 TIP3W9022 30.854 66.956 16.784 0.00 0.00 WT5 +ATOM 34310 OH2 TIP3W9029 25.680 22.864 34.906 0.00 0.00 WT5 +ATOM 34311 H1 TIP3W9029 25.108 22.442 34.264 0.00 0.00 WT5 +ATOM 34312 H2 TIP3W9029 26.468 23.092 34.412 0.00 0.00 WT5 +ATOM 34313 OH2 TIP3W9035 10.863 26.267 19.724 0.00 0.00 WT5 +ATOM 34314 H1 TIP3W9035 11.293 26.380 20.572 0.00 0.00 WT5 +ATOM 34315 H2 TIP3W9035 9.969 26.005 19.942 0.00 0.00 WT5 +ATOM 34316 OH2 TIP3W9047 51.029 36.371 11.769 0.00 0.00 WT5 +ATOM 34317 H1 TIP3W9047 51.218 35.437 11.857 0.00 0.00 WT5 +ATOM 34318 H2 TIP3W9047 50.732 36.472 10.865 0.00 0.00 WT5 +ATOM 34319 OH2 TIP3W9049 48.550 8.613 69.230 0.00 0.00 WT5 +ATOM 34320 H1 TIP3W9049 48.345 8.306 68.347 0.00 0.00 WT5 +ATOM 34321 H2 TIP3W9049 49.503 8.550 69.291 0.00 0.00 WT5 +ATOM 34322 OH2 TIP3W9055 70.536 15.710 62.186 0.00 0.00 WT5 +ATOM 34323 H1 TIP3W9055 70.570 15.353 63.073 0.00 0.00 WT5 +ATOM 34324 H2 TIP3W9055 70.710 14.958 61.619 0.00 0.00 WT5 +ATOM 34325 OH2 TIP3W9058 68.258 68.648 51.076 0.00 0.00 WT5 +ATOM 34326 H1 TIP3W9058 67.834 68.675 50.218 0.00 0.00 WT5 +ATOM 34327 H2 TIP3W9058 69.035 68.106 50.942 0.00 0.00 WT5 +ATOM 34328 OH2 TIP3W9063 59.511 51.338 10.265 0.00 0.00 WT5 +ATOM 34329 H1 TIP3W9063 59.472 51.369 9.309 0.00 0.00 WT5 +ATOM 34330 H2 TIP3W9063 58.597 51.265 10.540 0.00 0.00 WT5 +ATOM 34331 OH2 TIP3W9064 37.774 21.601 26.898 0.00 0.00 WT5 +ATOM 34332 H1 TIP3W9064 38.037 21.896 27.770 0.00 0.00 WT5 +ATOM 34333 H2 TIP3W9064 38.595 21.529 26.412 0.00 0.00 WT5 +ATOM 34334 OH2 TIP3W9068 62.748 21.039 49.749 0.00 0.00 WT5 +ATOM 34335 H1 TIP3W9068 62.741 21.934 50.088 0.00 0.00 WT5 +ATOM 34336 H2 TIP3W9068 63.673 20.792 49.745 0.00 0.00 WT5 +ATOM 34337 OH2 TIP3W9071 57.282 36.203 3.157 0.00 0.00 WT5 +ATOM 34338 H1 TIP3W9071 56.394 36.139 2.805 0.00 0.00 WT5 +ATOM 34339 H2 TIP3W9071 57.168 36.583 4.028 0.00 0.00 WT5 +ATOM 34340 OH2 TIP3W9073 38.844 15.707 42.456 0.00 0.00 WT5 +ATOM 34341 H1 TIP3W9073 38.278 16.220 43.032 0.00 0.00 WT5 +ATOM 34342 H2 TIP3W9073 38.717 16.092 41.589 0.00 0.00 WT5 +ATOM 34343 OH2 TIP3W9077 42.513 51.942 32.136 0.00 0.00 WT5 +ATOM 34344 H1 TIP3W9077 42.093 52.252 31.334 0.00 0.00 WT5 +ATOM 34345 H2 TIP3W9077 41.786 51.680 32.702 0.00 0.00 WT5 +ATOM 34346 OH2 TIP3W9085 31.389 26.338 54.822 0.00 0.00 WT5 +ATOM 34347 H1 TIP3W9085 30.478 26.167 54.583 0.00 0.00 WT5 +ATOM 34348 H2 TIP3W9085 31.563 27.217 54.486 0.00 0.00 WT5 +ATOM 34349 OH2 TIP3W9091 53.801 38.117 46.988 0.00 0.00 WT5 +ATOM 34350 H1 TIP3W9091 54.140 37.490 47.627 0.00 0.00 WT5 +ATOM 34351 H2 TIP3W9091 53.812 37.642 46.157 0.00 0.00 WT5 +ATOM 34352 OH2 TIP3W9096 10.516 68.041 60.101 0.00 0.00 WT5 +ATOM 34353 H1 TIP3W9096 10.425 68.747 59.461 0.00 0.00 WT5 +ATOM 34354 H2 TIP3W9096 11.461 67.914 60.186 0.00 0.00 WT5 +ATOM 34355 OH2 TIP3W9097 35.884 46.314 13.781 0.00 0.00 WT5 +ATOM 34356 H1 TIP3W9097 36.093 47.244 13.864 0.00 0.00 WT5 +ATOM 34357 H2 TIP3W9097 35.568 46.218 12.883 0.00 0.00 WT5 +ATOM 34358 OH2 TIP3W9102 67.207 68.368 18.676 0.00 0.00 WT5 +ATOM 34359 H1 TIP3W9102 67.255 68.534 19.618 0.00 0.00 WT5 +ATOM 34360 H2 TIP3W9102 67.861 68.954 18.296 0.00 0.00 WT5 +ATOM 34361 OH2 TIP3W9115 70.060 14.335 28.330 0.00 0.00 WT5 +ATOM 34362 H1 TIP3W9115 70.612 15.114 28.272 0.00 0.00 WT5 +ATOM 34363 H2 TIP3W9115 69.264 14.567 27.852 0.00 0.00 WT5 +ATOM 34364 OH2 TIP3W9116 33.537 38.867 5.673 0.00 0.00 WT5 +ATOM 34365 H1 TIP3W9116 34.161 39.422 6.142 0.00 0.00 WT5 +ATOM 34366 H2 TIP3W9116 33.013 39.479 5.156 0.00 0.00 WT5 +ATOM 34367 OH2 TIP3W9118 38.019 68.046 6.232 0.00 0.00 WT5 +ATOM 34368 H1 TIP3W9118 38.443 68.832 6.577 0.00 0.00 WT5 +ATOM 34369 H2 TIP3W9118 37.441 68.370 5.541 0.00 0.00 WT5 +ATOM 34370 OH2 TIP3W9124 59.221 42.785 20.034 0.00 0.00 WT5 +ATOM 34371 H1 TIP3W9124 58.979 42.018 19.515 0.00 0.00 WT5 +ATOM 34372 H2 TIP3W9124 60.162 42.886 19.888 0.00 0.00 WT5 +ATOM 34373 OH2 TIP3W9125 12.874 37.075 13.130 0.00 0.00 WT5 +ATOM 34374 H1 TIP3W9125 12.815 36.223 12.697 0.00 0.00 WT5 +ATOM 34375 H2 TIP3W9125 12.106 37.555 12.822 0.00 0.00 WT5 +ATOM 34376 OH2 TIP3W9133 44.921 39.104 51.937 0.00 0.00 WT5 +ATOM 34377 H1 TIP3W9133 45.317 39.065 52.808 0.00 0.00 WT5 +ATOM 34378 H2 TIP3W9133 45.049 40.010 51.656 0.00 0.00 WT5 +ATOM 34379 OH2 TIP3W9143 45.214 12.633 62.747 0.00 0.00 WT5 +ATOM 34380 H1 TIP3W9143 45.423 13.236 63.461 0.00 0.00 WT5 +ATOM 34381 H2 TIP3W9143 46.066 12.346 62.419 0.00 0.00 WT5 +ATOM 34382 OH2 TIP3W9144 1.754 5.594 47.282 0.00 0.00 WT5 +ATOM 34383 H1 TIP3W9144 1.071 5.041 47.661 0.00 0.00 WT5 +ATOM 34384 H2 TIP3W9144 1.311 6.077 46.584 0.00 0.00 WT5 +ATOM 34385 OH2 TIP3W9157 59.652 2.011 19.688 0.00 0.00 WT5 +ATOM 34386 H1 TIP3W9157 59.305 1.138 19.871 0.00 0.00 WT5 +ATOM 34387 H2 TIP3W9157 58.944 2.607 19.932 0.00 0.00 WT5 +ATOM 34388 OH2 TIP3W9158 25.434 56.409 49.868 0.00 0.00 WT5 +ATOM 34389 H1 TIP3W9158 24.585 56.375 50.310 0.00 0.00 WT5 +ATOM 34390 H2 TIP3W9158 25.477 55.594 49.368 0.00 0.00 WT5 +ATOM 34391 OH2 TIP3W9161 70.905 44.476 27.376 0.00 0.00 WT5 +ATOM 34392 H1 TIP3W9161 69.999 44.208 27.524 0.00 0.00 WT5 +ATOM 34393 H2 TIP3W9161 71.181 44.859 28.209 0.00 0.00 WT5 +ATOM 34394 OH2 TIP3W9162 49.979 63.037 48.009 0.00 0.00 WT5 +ATOM 34395 H1 TIP3W9162 50.404 63.101 48.865 0.00 0.00 WT5 +ATOM 34396 H2 TIP3W9162 49.639 62.143 47.976 0.00 0.00 WT5 +ATOM 34397 OH2 TIP3W9171 39.927 38.332 68.185 0.00 0.00 WT5 +ATOM 34398 H1 TIP3W9171 39.190 37.726 68.108 0.00 0.00 WT5 +ATOM 34399 H2 TIP3W9171 39.571 39.083 68.661 0.00 0.00 WT5 +ATOM 34400 OH2 TIP3W9178 20.850 20.251 31.180 0.00 0.00 WT5 +ATOM 34401 H1 TIP3W9178 21.457 20.584 30.520 0.00 0.00 WT5 +ATOM 34402 H2 TIP3W9178 21.408 20.017 31.922 0.00 0.00 WT5 +ATOM 34403 OH2 TIP3W9179 41.740 19.903 27.232 0.00 0.00 WT5 +ATOM 34404 H1 TIP3W9179 41.655 18.981 26.992 0.00 0.00 WT5 +ATOM 34405 H2 TIP3W9179 41.816 19.897 28.187 0.00 0.00 WT5 +ATOM 34406 OH2 TIP3W9182 10.747 55.162 45.341 0.00 0.00 WT5 +ATOM 34407 H1 TIP3W9182 10.795 54.401 44.762 0.00 0.00 WT5 +ATOM 34408 H2 TIP3W9182 11.468 55.040 45.959 0.00 0.00 WT5 +ATOM 34409 OH2 TIP3W9183 49.725 65.714 15.702 0.00 0.00 WT5 +ATOM 34410 H1 TIP3W9183 49.861 66.445 15.099 0.00 0.00 WT5 +ATOM 34411 H2 TIP3W9183 48.829 65.424 15.529 0.00 0.00 WT5 +ATOM 34412 OH2 TIP3W9184 56.142 47.125 56.190 0.00 0.00 WT5 +ATOM 34413 H1 TIP3W9184 55.500 47.582 56.734 0.00 0.00 WT5 +ATOM 34414 H2 TIP3W9184 56.162 47.624 55.373 0.00 0.00 WT5 +ATOM 34415 OH2 TIP3W9188 42.784 39.194 69.670 0.00 0.00 WT5 +ATOM 34416 H1 TIP3W9188 43.549 38.622 69.733 0.00 0.00 WT5 +ATOM 34417 H2 TIP3W9188 43.140 40.041 69.401 0.00 0.00 WT5 +ATOM 34418 OH2 TIP3W9189 43.319 33.187 24.987 0.00 0.00 WT5 +ATOM 34419 H1 TIP3W9189 43.469 32.421 25.541 0.00 0.00 WT5 +ATOM 34420 H2 TIP3W9189 42.856 32.844 24.223 0.00 0.00 WT5 +ATOM 34421 OH2 TIP3W9198 10.453 43.912 37.285 0.00 0.00 WT5 +ATOM 34422 H1 TIP3W9198 11.175 43.942 36.658 0.00 0.00 WT5 +ATOM 34423 H2 TIP3W9198 10.718 44.508 37.986 0.00 0.00 WT5 +ATOM 34424 OH2 TIP3W9211 28.472 62.553 57.922 0.00 0.00 WT5 +ATOM 34425 H1 TIP3W9211 28.743 63.303 57.392 0.00 0.00 WT5 +ATOM 34426 H2 TIP3W9211 28.857 62.715 58.783 0.00 0.00 WT5 +ATOM 34427 OH2 TIP3W9212 35.221 67.238 66.578 0.00 0.00 WT5 +ATOM 34428 H1 TIP3W9212 35.333 67.543 65.677 0.00 0.00 WT5 +ATOM 34429 H2 TIP3W9212 36.102 67.265 66.951 0.00 0.00 WT5 +ATOM 34430 OH2 TIP3W9218 69.252 4.005 51.969 0.00 0.00 WT5 +ATOM 34431 H1 TIP3W9218 69.102 3.575 52.811 0.00 0.00 WT5 +ATOM 34432 H2 TIP3W9218 68.869 4.876 52.073 0.00 0.00 WT5 +ATOM 34433 OH2 TIP3W9223 35.352 8.247 29.875 0.00 0.00 WT5 +ATOM 34434 H1 TIP3W9223 35.686 7.351 29.921 0.00 0.00 WT5 +ATOM 34435 H2 TIP3W9223 36.097 8.794 30.123 0.00 0.00 WT5 +ATOM 34436 OH2 TIP3W9225 24.847 1.611 6.347 0.00 0.00 WT5 +ATOM 34437 H1 TIP3W9225 24.087 1.821 6.889 0.00 0.00 WT5 +ATOM 34438 H2 TIP3W9225 24.503 1.576 5.454 0.00 0.00 WT5 +ATOM 34439 OH2 TIP3W9227 5.640 37.462 64.024 0.00 0.00 WT5 +ATOM 34440 H1 TIP3W9227 5.480 38.393 64.176 0.00 0.00 WT5 +ATOM 34441 H2 TIP3W9227 6.557 37.333 64.266 0.00 0.00 WT5 +ATOM 34442 OH2 TIP3W9228 42.204 3.788 4.665 0.00 0.00 WT5 +ATOM 34443 H1 TIP3W9228 41.958 4.665 4.373 0.00 0.00 WT5 +ATOM 34444 H2 TIP3W9228 41.511 3.534 5.274 0.00 0.00 WT5 +ATOM 34445 OH2 TIP3W9254 18.635 13.663 42.373 0.00 0.00 WT5 +ATOM 34446 H1 TIP3W9254 17.877 14.248 42.375 0.00 0.00 WT5 +ATOM 34447 H2 TIP3W9254 18.416 12.988 41.731 0.00 0.00 WT5 +ATOM 34448 OH2 TIP3W9256 53.045 28.670 28.966 0.00 0.00 WT5 +ATOM 34449 H1 TIP3W9256 52.550 27.852 29.000 0.00 0.00 WT5 +ATOM 34450 H2 TIP3W9256 53.906 28.445 29.318 0.00 0.00 WT5 +ATOM 34451 OH2 TIP3W9259 28.832 54.675 37.050 0.00 0.00 WT5 +ATOM 34452 H1 TIP3W9259 29.469 54.589 36.341 0.00 0.00 WT5 +ATOM 34453 H2 TIP3W9259 28.118 55.189 36.672 0.00 0.00 WT5 +ATOM 34454 OH2 TIP3W 2 11.105 65.121 56.054 0.00 0.00 WT6 +ATOM 34455 H1 TIP3W 2 11.174 66.054 56.255 0.00 0.00 WT6 +ATOM 34456 H2 TIP3W 2 11.096 64.691 56.910 0.00 0.00 WT6 +ATOM 34457 OH2 TIP3W 40 14.731 7.908 29.762 0.00 0.00 WT6 +ATOM 34458 H1 TIP3W 40 14.586 7.432 28.944 0.00 0.00 WT6 +ATOM 34459 H2 TIP3W 40 14.968 8.793 29.485 0.00 0.00 WT6 +ATOM 34460 OH2 TIP3W 44 20.059 13.510 6.452 0.00 0.00 WT6 +ATOM 34461 H1 TIP3W 44 19.555 14.283 6.196 0.00 0.00 WT6 +ATOM 34462 H2 TIP3W 44 19.489 12.771 6.239 0.00 0.00 WT6 +ATOM 34463 OH2 TIP3W 87 7.862 66.293 37.204 0.00 0.00 WT6 +ATOM 34464 H1 TIP3W 87 8.405 65.504 37.209 0.00 0.00 WT6 +ATOM 34465 H2 TIP3W 87 8.289 66.875 36.576 0.00 0.00 WT6 +ATOM 34466 OH2 TIP3W 149 0.992 49.211 62.097 0.00 0.00 WT6 +ATOM 34467 H1 TIP3W 149 1.550 49.675 62.721 0.00 0.00 WT6 +ATOM 34468 H2 TIP3W 149 0.928 48.322 62.446 0.00 0.00 WT6 +ATOM 34469 OH2 TIP3W 167 53.146 32.999 53.268 0.00 0.00 WT6 +ATOM 34470 H1 TIP3W 167 52.807 33.431 52.483 0.00 0.00 WT6 +ATOM 34471 H2 TIP3W 167 52.617 32.206 53.353 0.00 0.00 WT6 +ATOM 34472 OH2 TIP3W 174 59.421 28.192 42.653 0.00 0.00 WT6 +ATOM 34473 H1 TIP3W 174 59.003 27.344 42.503 0.00 0.00 WT6 +ATOM 34474 H2 TIP3W 174 60.178 28.193 42.067 0.00 0.00 WT6 +ATOM 34475 OH2 TIP3W 189 25.681 60.427 0.221 0.00 0.00 WT6 +ATOM 34476 H1 TIP3W 189 25.712 60.668 1.147 0.00 0.00 WT6 +ATOM 34477 H2 TIP3W 189 25.888 59.492 0.210 0.00 0.00 WT6 +ATOM 34478 OH2 TIP3W 191 46.470 43.127 59.301 0.00 0.00 WT6 +ATOM 34479 H1 TIP3W 191 45.803 42.596 58.865 0.00 0.00 WT6 +ATOM 34480 H2 TIP3W 191 47.212 42.533 59.416 0.00 0.00 WT6 +ATOM 34481 OH2 TIP3W 237 46.493 37.139 12.512 0.00 0.00 WT6 +ATOM 34482 H1 TIP3W 237 46.399 37.707 13.277 0.00 0.00 WT6 +ATOM 34483 H2 TIP3W 237 46.548 37.742 11.770 0.00 0.00 WT6 +ATOM 34484 OH2 TIP3W 344 61.941 49.964 42.402 0.00 0.00 WT6 +ATOM 34485 H1 TIP3W 344 62.838 49.631 42.385 0.00 0.00 WT6 +ATOM 34486 H2 TIP3W 344 61.999 50.830 41.999 0.00 0.00 WT6 +ATOM 34487 OH2 TIP3W 416 41.338 68.594 32.570 0.00 0.00 WT6 +ATOM 34488 H1 TIP3W 416 41.804 68.061 31.926 0.00 0.00 WT6 +ATOM 34489 H2 TIP3W 416 41.741 69.460 32.502 0.00 0.00 WT6 +ATOM 34490 OH2 TIP3W 425 20.512 3.149 25.910 0.00 0.00 WT6 +ATOM 34491 H1 TIP3W 425 20.572 3.276 26.857 0.00 0.00 WT6 +ATOM 34492 H2 TIP3W 425 20.697 2.219 25.781 0.00 0.00 WT6 +ATOM 34493 OH2 TIP3W 460 66.389 51.567 2.027 0.00 0.00 WT6 +ATOM 34494 H1 TIP3W 460 66.030 51.879 1.197 0.00 0.00 WT6 +ATOM 34495 H2 TIP3W 460 66.605 52.366 2.510 0.00 0.00 WT6 +ATOM 34496 OH2 TIP3W 543 63.982 66.423 5.328 0.00 0.00 WT6 +ATOM 34497 H1 TIP3W 543 63.062 66.421 5.593 0.00 0.00 WT6 +ATOM 34498 H2 TIP3W 543 64.243 65.503 5.361 0.00 0.00 WT6 +ATOM 34499 OH2 TIP3W 548 13.139 8.858 6.619 0.00 0.00 WT6 +ATOM 34500 H1 TIP3W 548 12.565 8.893 7.384 0.00 0.00 WT6 +ATOM 34501 H2 TIP3W 548 13.677 9.647 6.687 0.00 0.00 WT6 +ATOM 34502 OH2 TIP3W 562 25.874 14.603 60.794 0.00 0.00 WT6 +ATOM 34503 H1 TIP3W 562 26.616 14.050 61.041 0.00 0.00 WT6 +ATOM 34504 H2 TIP3W 562 25.123 14.009 60.788 0.00 0.00 WT6 +ATOM 34505 OH2 TIP3W 575 41.199 14.867 69.971 0.00 0.00 WT6 +ATOM 34506 H1 TIP3W 575 40.296 14.843 69.656 0.00 0.00 WT6 +ATOM 34507 H2 TIP3W 575 41.715 15.114 69.204 0.00 0.00 WT6 +ATOM 34508 OH2 TIP3W 584 53.791 62.543 8.369 0.00 0.00 WT6 +ATOM 34509 H1 TIP3W 584 53.447 63.415 8.176 0.00 0.00 WT6 +ATOM 34510 H2 TIP3W 584 54.072 62.592 9.282 0.00 0.00 WT6 +ATOM 34511 OH2 TIP3W 674 8.545 51.446 3.634 0.00 0.00 WT6 +ATOM 34512 H1 TIP3W 674 8.861 51.658 2.755 0.00 0.00 WT6 +ATOM 34513 H2 TIP3W 674 8.897 52.141 4.190 0.00 0.00 WT6 +ATOM 34514 OH2 TIP3W 738 47.982 50.499 62.801 0.00 0.00 WT6 +ATOM 34515 H1 TIP3W 738 48.924 50.569 62.648 0.00 0.00 WT6 +ATOM 34516 H2 TIP3W 738 47.611 50.318 61.937 0.00 0.00 WT6 +ATOM 34517 OH2 TIP3W 746 46.336 8.339 26.304 0.00 0.00 WT6 +ATOM 34518 H1 TIP3W 746 46.323 8.621 25.389 0.00 0.00 WT6 +ATOM 34519 H2 TIP3W 746 46.110 7.410 26.272 0.00 0.00 WT6 +ATOM 34520 OH2 TIP3W 846 36.165 20.827 45.286 0.00 0.00 WT6 +ATOM 34521 H1 TIP3W 846 36.427 20.306 44.528 0.00 0.00 WT6 +ATOM 34522 H2 TIP3W 846 35.518 20.285 45.738 0.00 0.00 WT6 +ATOM 34523 OH2 TIP3W 987 8.152 69.335 61.553 0.00 0.00 WT6 +ATOM 34524 H1 TIP3W 987 8.758 68.622 61.353 0.00 0.00 WT6 +ATOM 34525 H2 TIP3W 987 8.581 70.119 61.211 0.00 0.00 WT6 +ATOM 34526 OH2 TIP3W1011 15.840 29.347 49.834 0.00 0.00 WT6 +ATOM 34527 H1 TIP3W1011 15.818 28.440 50.139 0.00 0.00 WT6 +ATOM 34528 H2 TIP3W1011 16.717 29.656 50.061 0.00 0.00 WT6 +ATOM 34529 OH2 TIP3W1258 5.244 19.542 7.640 0.00 0.00 WT6 +ATOM 34530 H1 TIP3W1258 5.720 20.246 8.081 0.00 0.00 WT6 +ATOM 34531 H2 TIP3W1258 4.571 19.277 8.268 0.00 0.00 WT6 +ATOM 34532 OH2 TIP3W1285 25.296 26.491 0.164 0.00 0.00 WT6 +ATOM 34533 H1 TIP3W1285 24.827 25.661 0.079 0.00 0.00 WT6 +ATOM 34534 H2 TIP3W1285 24.691 27.060 0.639 0.00 0.00 WT6 +ATOM 34535 OH2 TIP3W1301 42.022 11.276 3.284 0.00 0.00 WT6 +ATOM 34536 H1 TIP3W1301 42.511 12.084 3.127 0.00 0.00 WT6 +ATOM 34537 H2 TIP3W1301 42.001 11.190 4.237 0.00 0.00 WT6 +ATOM 34538 OH2 TIP3W1345 11.145 64.027 32.316 0.00 0.00 WT6 +ATOM 34539 H1 TIP3W1345 10.237 64.028 32.012 0.00 0.00 WT6 +ATOM 34540 H2 TIP3W1345 11.080 63.960 33.268 0.00 0.00 WT6 +ATOM 34541 OH2 TIP3W1370 21.972 35.666 58.490 0.00 0.00 WT6 +ATOM 34542 H1 TIP3W1370 21.827 36.409 59.077 0.00 0.00 WT6 +ATOM 34543 H2 TIP3W1370 21.612 34.914 58.962 0.00 0.00 WT6 +ATOM 34544 OH2 TIP3W1387 65.875 10.983 45.852 0.00 0.00 WT6 +ATOM 34545 H1 TIP3W1387 66.379 10.691 46.612 0.00 0.00 WT6 +ATOM 34546 H2 TIP3W1387 65.037 11.268 46.215 0.00 0.00 WT6 +ATOM 34547 OH2 TIP3W1408 52.092 66.248 47.908 0.00 0.00 WT6 +ATOM 34548 H1 TIP3W1408 52.791 66.657 48.420 0.00 0.00 WT6 +ATOM 34549 H2 TIP3W1408 52.280 65.310 47.953 0.00 0.00 WT6 +ATOM 34550 OH2 TIP3W1429 49.539 26.347 67.391 0.00 0.00 WT6 +ATOM 34551 H1 TIP3W1429 49.770 26.827 68.186 0.00 0.00 WT6 +ATOM 34552 H2 TIP3W1429 50.269 25.743 67.255 0.00 0.00 WT6 +ATOM 34553 OH2 TIP3W1451 4.637 47.027 36.111 0.00 0.00 WT6 +ATOM 34554 H1 TIP3W1451 4.254 46.499 35.410 0.00 0.00 WT6 +ATOM 34555 H2 TIP3W1451 5.334 47.525 35.684 0.00 0.00 WT6 +ATOM 34556 OH2 TIP3W1466 8.378 6.591 35.699 0.00 0.00 WT6 +ATOM 34557 H1 TIP3W1466 8.975 6.479 34.959 0.00 0.00 WT6 +ATOM 34558 H2 TIP3W1466 7.572 6.929 35.308 0.00 0.00 WT6 +ATOM 34559 OH2 TIP3W1492 54.129 4.263 68.473 0.00 0.00 WT6 +ATOM 34560 H1 TIP3W1492 53.348 4.756 68.224 0.00 0.00 WT6 +ATOM 34561 H2 TIP3W1492 54.749 4.419 67.761 0.00 0.00 WT6 +ATOM 34562 OH2 TIP3W1573 44.647 14.987 65.971 0.00 0.00 WT6 +ATOM 34563 H1 TIP3W1573 44.740 14.059 66.186 0.00 0.00 WT6 +ATOM 34564 H2 TIP3W1573 45.067 15.079 65.116 0.00 0.00 WT6 +ATOM 34565 OH2 TIP3W1656 11.979 54.501 66.083 0.00 0.00 WT6 +ATOM 34566 H1 TIP3W1656 11.131 54.677 66.492 0.00 0.00 WT6 +ATOM 34567 H2 TIP3W1656 11.893 54.846 65.195 0.00 0.00 WT6 +ATOM 34568 OH2 TIP3W1725 43.177 16.307 44.833 0.00 0.00 WT6 +ATOM 34569 H1 TIP3W1725 43.818 15.729 44.418 0.00 0.00 WT6 +ATOM 34570 H2 TIP3W1725 42.349 16.097 44.401 0.00 0.00 WT6 +ATOM 34571 OH2 TIP3W1751 16.759 69.641 2.261 0.00 0.00 WT6 +ATOM 34572 H1 TIP3W1751 15.934 69.602 1.777 0.00 0.00 WT6 +ATOM 34573 H2 TIP3W1751 17.400 69.238 1.676 0.00 0.00 WT6 +ATOM 34574 OH2 TIP3W1764 49.785 51.821 25.134 0.00 0.00 WT6 +ATOM 34575 H1 TIP3W1764 50.340 51.102 25.437 0.00 0.00 WT6 +ATOM 34576 H2 TIP3W1764 49.364 52.150 25.928 0.00 0.00 WT6 +ATOM 34577 OH2 TIP3W1789 37.355 50.228 12.448 0.00 0.00 WT6 +ATOM 34578 H1 TIP3W1789 36.922 50.166 11.597 0.00 0.00 WT6 +ATOM 34579 H2 TIP3W1789 36.781 49.749 13.045 0.00 0.00 WT6 +ATOM 34580 OH2 TIP3W1849 14.869 59.409 14.170 0.00 0.00 WT6 +ATOM 34581 H1 TIP3W1849 15.715 59.685 13.819 0.00 0.00 WT6 +ATOM 34582 H2 TIP3W1849 14.451 58.938 13.449 0.00 0.00 WT6 +ATOM 34583 OH2 TIP3W1978 18.149 27.935 1.957 0.00 0.00 WT6 +ATOM 34584 H1 TIP3W1978 18.716 28.011 2.724 0.00 0.00 WT6 +ATOM 34585 H2 TIP3W1978 17.301 27.667 2.311 0.00 0.00 WT6 +ATOM 34586 OH2 TIP3W2270 57.775 60.092 31.466 0.00 0.00 WT6 +ATOM 34587 H1 TIP3W2270 58.233 60.867 31.141 0.00 0.00 WT6 +ATOM 34588 H2 TIP3W2270 56.858 60.362 31.524 0.00 0.00 WT6 +ATOM 34589 OH2 TIP3W2290 70.344 36.675 32.303 0.00 0.00 WT6 +ATOM 34590 H1 TIP3W2290 70.473 36.578 31.360 0.00 0.00 WT6 +ATOM 34591 H2 TIP3W2290 70.826 37.470 32.531 0.00 0.00 WT6 +ATOM 34592 OH2 TIP3W2395 45.889 10.158 49.347 0.00 0.00 WT6 +ATOM 34593 H1 TIP3W2395 46.368 10.237 50.171 0.00 0.00 WT6 +ATOM 34594 H2 TIP3W2395 46.165 9.315 48.988 0.00 0.00 WT6 +ATOM 34595 OH2 TIP3W2525 19.501 32.059 47.383 0.00 0.00 WT6 +ATOM 34596 H1 TIP3W2525 19.174 31.578 46.622 0.00 0.00 WT6 +ATOM 34597 H2 TIP3W2525 20.156 32.658 47.024 0.00 0.00 WT6 +ATOM 34598 OH2 TIP3W2903 45.724 20.896 54.273 0.00 0.00 WT6 +ATOM 34599 H1 TIP3W2903 45.507 20.140 54.819 0.00 0.00 WT6 +ATOM 34600 H2 TIP3W2903 45.780 21.627 54.888 0.00 0.00 WT6 +ATOM 34601 OH2 TIP3W6350 63.579 34.672 7.586 0.00 0.00 WT6 +ATOM 34602 H1 TIP3W6350 64.225 35.236 7.159 0.00 0.00 WT6 +ATOM 34603 H2 TIP3W6350 64.023 33.829 7.681 0.00 0.00 WT6 +ATOM 34604 OH2 TIP3W7583 18.434 4.478 50.591 0.00 0.00 WT6 +ATOM 34605 H1 TIP3W7583 18.733 4.738 51.463 0.00 0.00 WT6 +ATOM 34606 H2 TIP3W7583 17.530 4.790 50.545 0.00 0.00 WT6 +ATOM 34607 OH2 TIP3W7603 63.442 13.156 64.197 0.00 0.00 WT6 +ATOM 34608 H1 TIP3W7603 62.804 13.150 63.483 0.00 0.00 WT6 +ATOM 34609 H2 TIP3W7603 63.404 12.272 64.561 0.00 0.00 WT6 +ATOM 34610 OH2 TIP3W7607 44.455 56.778 47.469 0.00 0.00 WT6 +ATOM 34611 H1 TIP3W7607 43.739 56.480 48.029 0.00 0.00 WT6 +ATOM 34612 H2 TIP3W7607 44.147 57.609 47.107 0.00 0.00 WT6 +ATOM 34613 OH2 TIP3W7650 29.481 47.917 18.724 0.00 0.00 WT6 +ATOM 34614 H1 TIP3W7650 30.038 48.661 18.495 0.00 0.00 WT6 +ATOM 34615 H2 TIP3W7650 29.244 48.068 19.639 0.00 0.00 WT6 +ATOM 34616 OH2 TIP3W7748 66.753 24.941 48.389 0.00 0.00 WT6 +ATOM 34617 H1 TIP3W7748 67.308 25.662 48.687 0.00 0.00 WT6 +ATOM 34618 H2 TIP3W7748 66.318 24.630 49.183 0.00 0.00 WT6 +ATOM 34619 OH2 TIP3W7833 67.954 29.622 22.223 0.00 0.00 WT6 +ATOM 34620 H1 TIP3W7833 67.773 28.703 22.022 0.00 0.00 WT6 +ATOM 34621 H2 TIP3W7833 68.900 29.654 22.367 0.00 0.00 WT6 +ATOM 34622 OH2 TIP3W7959 29.214 22.380 40.586 0.00 0.00 WT6 +ATOM 34623 H1 TIP3W7959 28.301 22.161 40.774 0.00 0.00 WT6 +ATOM 34624 H2 TIP3W7959 29.311 23.283 40.889 0.00 0.00 WT6 +ATOM 34625 OH2 TIP3W7979 15.397 63.293 48.531 0.00 0.00 WT6 +ATOM 34626 H1 TIP3W7979 14.802 63.051 47.822 0.00 0.00 WT6 +ATOM 34627 H2 TIP3W7979 15.938 62.516 48.666 0.00 0.00 WT6 +ATOM 34628 OH2 TIP3W8023 37.083 41.102 57.554 0.00 0.00 WT6 +ATOM 34629 H1 TIP3W8023 37.398 40.286 57.163 0.00 0.00 WT6 +ATOM 34630 H2 TIP3W8023 37.107 40.941 58.497 0.00 0.00 WT6 +ATOM 34631 OH2 TIP3W8278 29.644 41.954 17.573 0.00 0.00 WT6 +ATOM 34632 H1 TIP3W8278 29.029 41.468 18.122 0.00 0.00 WT6 +ATOM 34633 H2 TIP3W8278 30.502 41.592 17.793 0.00 0.00 WT6 +ATOM 34634 OH2 TIP3W8403 58.855 45.940 29.412 0.00 0.00 WT6 +ATOM 34635 H1 TIP3W8403 59.358 46.559 29.942 0.00 0.00 WT6 +ATOM 34636 H2 TIP3W8403 59.331 45.114 29.491 0.00 0.00 WT6 +ATOM 34637 OH2 TIP3W8425 36.288 42.972 55.678 0.00 0.00 WT6 +ATOM 34638 H1 TIP3W8425 36.366 42.361 56.410 0.00 0.00 WT6 +ATOM 34639 H2 TIP3W8425 36.515 43.824 56.051 0.00 0.00 WT6 +ATOM 34640 OH2 TIP3W8466 50.334 16.387 38.952 0.00 0.00 WT6 +ATOM 34641 H1 TIP3W8466 50.877 15.773 38.458 0.00 0.00 WT6 +ATOM 34642 H2 TIP3W8466 49.465 16.309 38.559 0.00 0.00 WT6 +ATOM 34643 OH2 TIP3W8488 36.655 22.113 40.979 0.00 0.00 WT6 +ATOM 34644 H1 TIP3W8488 35.709 22.124 41.125 0.00 0.00 WT6 +ATOM 34645 H2 TIP3W8488 36.818 21.290 40.519 0.00 0.00 WT6 +ATOM 34646 OH2 TIP3W8528 34.575 15.623 10.619 0.00 0.00 WT6 +ATOM 34647 H1 TIP3W8528 34.991 14.829 10.283 0.00 0.00 WT6 +ATOM 34648 H2 TIP3W8528 33.731 15.660 10.169 0.00 0.00 WT6 +ATOM 34649 OH2 TIP3W8551 12.109 6.508 52.555 0.00 0.00 WT6 +ATOM 34650 H1 TIP3W8551 12.446 5.961 51.845 0.00 0.00 WT6 +ATOM 34651 H2 TIP3W8551 12.493 7.370 52.398 0.00 0.00 WT6 +ATOM 34652 OH2 TIP3W8653 30.440 58.039 5.423 0.00 0.00 WT6 +ATOM 34653 H1 TIP3W8653 29.842 57.291 5.403 0.00 0.00 WT6 +ATOM 34654 H2 TIP3W8653 30.491 58.330 4.512 0.00 0.00 WT6 +ATOM 34655 OH2 TIP3W8675 70.744 47.531 56.549 0.00 0.00 WT6 +ATOM 34656 H1 TIP3W8675 71.047 47.114 57.356 0.00 0.00 WT6 +ATOM 34657 H2 TIP3W8675 70.425 48.389 56.826 0.00 0.00 WT6 +ATOM 34658 OH2 TIP3W8679 56.291 18.031 20.888 0.00 0.00 WT6 +ATOM 34659 H1 TIP3W8679 57.173 18.236 21.197 0.00 0.00 WT6 +ATOM 34660 H2 TIP3W8679 56.147 18.633 20.158 0.00 0.00 WT6 +ATOM 34661 OH2 TIP3W8691 39.876 25.025 23.631 0.00 0.00 WT6 +ATOM 34662 H1 TIP3W8691 39.266 25.652 24.020 0.00 0.00 WT6 +ATOM 34663 H2 TIP3W8691 39.336 24.503 23.037 0.00 0.00 WT6 +ATOM 34664 OH2 TIP3W8695 21.683 30.630 44.878 0.00 0.00 WT6 +ATOM 34665 H1 TIP3W8695 21.770 31.220 44.129 0.00 0.00 WT6 +ATOM 34666 H2 TIP3W8695 21.538 29.768 44.488 0.00 0.00 WT6 +ATOM 34667 OH2 TIP3W8780 48.487 13.007 62.495 0.00 0.00 WT6 +ATOM 34668 H1 TIP3W8780 49.066 12.483 63.049 0.00 0.00 WT6 +ATOM 34669 H2 TIP3W8780 48.984 13.140 61.688 0.00 0.00 WT6 +ATOM 34670 OH2 TIP3W8845 9.769 12.038 67.262 0.00 0.00 WT6 +ATOM 34671 H1 TIP3W8845 10.700 12.063 67.483 0.00 0.00 WT6 +ATOM 34672 H2 TIP3W8845 9.402 11.373 67.845 0.00 0.00 WT6 +ATOM 34673 OH2 TIP3W8973 19.660 29.030 7.409 0.00 0.00 WT6 +ATOM 34674 H1 TIP3W8973 18.978 28.978 8.078 0.00 0.00 WT6 +ATOM 34675 H2 TIP3W8973 19.276 29.567 6.716 0.00 0.00 WT6 +ATOM 34676 OH2 TIP3W8988 37.405 33.369 54.763 0.00 0.00 WT6 +ATOM 34677 H1 TIP3W8988 37.587 33.795 55.600 0.00 0.00 WT6 +ATOM 34678 H2 TIP3W8988 38.085 32.700 54.682 0.00 0.00 WT6 +ATOM 34679 OH2 TIP3W9047 25.055 66.215 23.128 0.00 0.00 WT6 +ATOM 34680 H1 TIP3W9047 25.398 65.966 23.987 0.00 0.00 WT6 +ATOM 34681 H2 TIP3W9047 24.314 65.627 22.986 0.00 0.00 WT6 +ATOM 34682 OH2 TIP3W9055 8.925 35.976 14.903 0.00 0.00 WT6 +ATOM 34683 H1 TIP3W9055 8.387 36.759 14.791 0.00 0.00 WT6 +ATOM 34684 H2 TIP3W9055 8.681 35.410 14.171 0.00 0.00 WT6 +ATOM 34685 OH2 TIP3W9096 14.943 19.969 17.609 0.00 0.00 WT6 +ATOM 34686 H1 TIP3W9096 15.461 19.529 18.284 0.00 0.00 WT6 +ATOM 34687 H2 TIP3W9096 14.959 19.368 16.864 0.00 0.00 WT6 +ATOM 34688 OH2 TIP3W9157 13.994 51.705 5.444 0.00 0.00 WT6 +ATOM 34689 H1 TIP3W9157 14.770 51.433 5.936 0.00 0.00 WT6 +ATOM 34690 H2 TIP3W9157 13.412 52.083 6.104 0.00 0.00 WT6 +ATOM 34691 OH2 TIP3W9161 2.976 7.913 24.030 0.00 0.00 WT6 +ATOM 34692 H1 TIP3W9161 2.309 8.223 24.643 0.00 0.00 WT6 +ATOM 34693 H2 TIP3W9161 3.255 8.700 23.561 0.00 0.00 WT6 +ATOM 34694 OH2 TIP3W9198 60.104 44.868 60.172 0.00 0.00 WT6 +ATOM 34695 H1 TIP3W9198 60.179 44.711 61.113 0.00 0.00 WT6 +ATOM 34696 H2 TIP3W9198 60.293 45.801 60.068 0.00 0.00 WT6 +ATOM 34697 OH2 TIP3W9223 16.026 63.852 54.470 0.00 0.00 WT6 +ATOM 34698 H1 TIP3W9223 15.618 64.698 54.285 0.00 0.00 WT6 +ATOM 34699 H2 TIP3W9223 15.435 63.210 54.079 0.00 0.00 WT6 +ATOM 34700 OH2 TIP3W9227 13.444 38.392 36.776 0.00 0.00 WT6 +ATOM 34701 H1 TIP3W9227 13.388 38.253 37.721 0.00 0.00 WT6 +ATOM 34702 H2 TIP3W9227 13.344 37.518 36.398 0.00 0.00 WT6 +ATOM 34703 OH2 TIP3W9259 63.442 3.865 8.711 0.00 0.00 WT6 +ATOM 34704 H1 TIP3W9259 62.605 3.551 8.367 0.00 0.00 WT6 +ATOM 34705 H2 TIP3W9259 64.098 3.499 8.119 0.00 0.00 WT6 +ATOM 34706 OH2 TIP3W 8 11.202 50.729 64.539 0.00 0.00 WT7 +ATOM 34707 H1 TIP3W 8 10.953 51.552 64.119 0.00 0.00 WT7 +ATOM 34708 H2 TIP3W 8 11.141 50.075 63.842 0.00 0.00 WT7 +ATOM 34709 OH2 TIP3W 19 12.577 4.138 37.613 0.00 0.00 WT7 +ATOM 34710 H1 TIP3W 19 11.856 4.328 37.012 0.00 0.00 WT7 +ATOM 34711 H2 TIP3W 19 13.337 4.012 37.044 0.00 0.00 WT7 +ATOM 34712 OH2 TIP3W 37 11.045 33.611 67.442 0.00 0.00 WT7 +ATOM 34713 H1 TIP3W 37 10.780 33.977 68.286 0.00 0.00 WT7 +ATOM 34714 H2 TIP3W 37 11.899 34.006 67.267 0.00 0.00 WT7 +ATOM 34715 OH2 TIP3W 67 25.548 36.737 16.407 0.00 0.00 WT7 +ATOM 34716 H1 TIP3W 67 24.713 36.332 16.171 0.00 0.00 WT7 +ATOM 34717 H2 TIP3W 67 26.062 36.024 16.784 0.00 0.00 WT7 +ATOM 34718 OH2 TIP3W 94 27.679 21.642 19.654 0.00 0.00 WT7 +ATOM 34719 H1 TIP3W 94 27.426 22.565 19.660 0.00 0.00 WT7 +ATOM 34720 H2 TIP3W 94 27.809 21.423 20.577 0.00 0.00 WT7 +ATOM 34721 OH2 TIP3W 175 50.840 22.901 5.236 0.00 0.00 WT7 +ATOM 34722 H1 TIP3W 175 50.602 23.825 5.164 0.00 0.00 WT7 +ATOM 34723 H2 TIP3W 175 50.148 22.517 5.775 0.00 0.00 WT7 +ATOM 34724 OH2 TIP3W 400 5.530 42.776 26.428 0.00 0.00 WT7 +ATOM 34725 H1 TIP3W 400 4.758 43.175 26.829 0.00 0.00 WT7 +ATOM 34726 H2 TIP3W 400 5.193 42.331 25.650 0.00 0.00 WT7 +ATOM 34727 OH2 TIP3W 449 19.981 51.002 15.958 0.00 0.00 WT7 +ATOM 34728 H1 TIP3W 449 19.263 51.271 15.385 0.00 0.00 WT7 +ATOM 34729 H2 TIP3W 449 20.669 51.649 15.801 0.00 0.00 WT7 +ATOM 34730 OH2 TIP3W 462 39.024 34.523 31.654 0.00 0.00 WT7 +ATOM 34731 H1 TIP3W 462 38.341 35.039 32.082 0.00 0.00 WT7 +ATOM 34732 H2 TIP3W 462 39.625 34.288 32.361 0.00 0.00 WT7 +ATOM 34733 OH2 TIP3W 486 68.575 61.650 48.659 0.00 0.00 WT7 +ATOM 34734 H1 TIP3W 486 67.734 61.693 48.204 0.00 0.00 WT7 +ATOM 34735 H2 TIP3W 486 68.347 61.685 49.588 0.00 0.00 WT7 +ATOM 34736 OH2 TIP3W 490 47.761 9.491 43.199 0.00 0.00 WT7 +ATOM 34737 H1 TIP3W 490 47.894 8.878 43.922 0.00 0.00 WT7 +ATOM 34738 H2 TIP3W 490 46.872 9.312 42.892 0.00 0.00 WT7 +ATOM 34739 OH2 TIP3W 501 46.668 30.881 28.817 0.00 0.00 WT7 +ATOM 34740 H1 TIP3W 501 47.137 30.590 28.034 0.00 0.00 WT7 +ATOM 34741 H2 TIP3W 501 47.184 31.617 29.145 0.00 0.00 WT7 +ATOM 34742 OH2 TIP3W 506 12.732 51.370 8.673 0.00 0.00 WT7 +ATOM 34743 H1 TIP3W 506 13.151 50.671 8.170 0.00 0.00 WT7 +ATOM 34744 H2 TIP3W 506 12.854 51.114 9.587 0.00 0.00 WT7 +ATOM 34745 OH2 TIP3W 509 18.119 51.763 3.115 0.00 0.00 WT7 +ATOM 34746 H1 TIP3W 509 17.602 50.957 3.122 0.00 0.00 WT7 +ATOM 34747 H2 TIP3W 509 17.769 52.278 3.841 0.00 0.00 WT7 +ATOM 34748 OH2 TIP3W 516 27.945 59.120 10.506 0.00 0.00 WT7 +ATOM 34749 H1 TIP3W 516 27.923 58.609 11.315 0.00 0.00 WT7 +ATOM 34750 H2 TIP3W 516 27.670 58.505 9.826 0.00 0.00 WT7 +ATOM 34751 OH2 TIP3W 520 64.134 45.953 52.922 0.00 0.00 WT7 +ATOM 34752 H1 TIP3W 520 64.610 45.957 52.092 0.00 0.00 WT7 +ATOM 34753 H2 TIP3W 520 64.451 45.173 53.377 0.00 0.00 WT7 +ATOM 34754 OH2 TIP3W 550 45.336 41.151 7.148 0.00 0.00 WT7 +ATOM 34755 H1 TIP3W 550 45.494 40.220 7.305 0.00 0.00 WT7 +ATOM 34756 H2 TIP3W 550 44.382 41.233 7.133 0.00 0.00 WT7 +ATOM 34757 OH2 TIP3W 821 49.031 9.878 60.700 0.00 0.00 WT7 +ATOM 34758 H1 TIP3W 821 48.454 9.129 60.848 0.00 0.00 WT7 +ATOM 34759 H2 TIP3W 821 49.688 9.816 61.394 0.00 0.00 WT7 +ATOM 34760 OH2 TIP3W 822 25.828 20.355 36.057 0.00 0.00 WT7 +ATOM 34761 H1 TIP3W 822 25.839 21.133 35.498 0.00 0.00 WT7 +ATOM 34762 H2 TIP3W 822 25.105 19.826 35.717 0.00 0.00 WT7 +ATOM 34763 OH2 TIP3W 849 58.659 36.545 69.071 0.00 0.00 WT7 +ATOM 34764 H1 TIP3W 849 58.307 35.659 69.160 0.00 0.00 WT7 +ATOM 34765 H2 TIP3W 849 59.428 36.556 69.640 0.00 0.00 WT7 +ATOM 34766 OH2 TIP3W 852 37.754 48.637 4.788 0.00 0.00 WT7 +ATOM 34767 H1 TIP3W 852 36.887 49.042 4.757 0.00 0.00 WT7 +ATOM 34768 H2 TIP3W 852 37.582 47.697 4.728 0.00 0.00 WT7 +ATOM 34769 OH2 TIP3W 854 17.615 54.182 12.242 0.00 0.00 WT7 +ATOM 34770 H1 TIP3W 854 17.367 55.098 12.367 0.00 0.00 WT7 +ATOM 34771 H2 TIP3W 854 16.879 53.798 11.764 0.00 0.00 WT7 +ATOM 34772 OH2 TIP3W 889 37.773 8.311 24.554 0.00 0.00 WT7 +ATOM 34773 H1 TIP3W 889 37.783 8.644 25.451 0.00 0.00 WT7 +ATOM 34774 H2 TIP3W 889 36.973 7.788 24.502 0.00 0.00 WT7 +ATOM 34775 OH2 TIP3W 892 28.081 48.161 51.092 0.00 0.00 WT7 +ATOM 34776 H1 TIP3W 892 28.355 48.751 50.390 0.00 0.00 WT7 +ATOM 34777 H2 TIP3W 892 28.045 47.297 50.680 0.00 0.00 WT7 +ATOM 34778 OH2 TIP3W 919 1.151 37.822 67.167 0.00 0.00 WT7 +ATOM 34779 H1 TIP3W 919 1.269 36.889 67.346 0.00 0.00 WT7 +ATOM 34780 H2 TIP3W 919 1.665 37.982 66.375 0.00 0.00 WT7 +ATOM 34781 OH2 TIP3W 928 31.044 27.296 39.329 0.00 0.00 WT7 +ATOM 34782 H1 TIP3W 928 31.229 26.883 38.485 0.00 0.00 WT7 +ATOM 34783 H2 TIP3W 928 30.147 27.622 39.245 0.00 0.00 WT7 +ATOM 34784 OH2 TIP3W 936 62.271 38.703 45.632 0.00 0.00 WT7 +ATOM 34785 H1 TIP3W 936 62.818 39.158 46.273 0.00 0.00 WT7 +ATOM 34786 H2 TIP3W 936 61.453 39.200 45.619 0.00 0.00 WT7 +ATOM 34787 OH2 TIP3W 940 26.485 36.532 55.417 0.00 0.00 WT7 +ATOM 34788 H1 TIP3W 940 25.730 36.092 55.026 0.00 0.00 WT7 +ATOM 34789 H2 TIP3W 940 27.241 36.168 54.956 0.00 0.00 WT7 +ATOM 34790 OH2 TIP3W 949 20.019 8.210 16.588 0.00 0.00 WT7 +ATOM 34791 H1 TIP3W 949 19.799 8.541 17.459 0.00 0.00 WT7 +ATOM 34792 H2 TIP3W 949 19.503 8.750 15.989 0.00 0.00 WT7 +ATOM 34793 OH2 TIP3W 958 66.308 25.706 29.743 0.00 0.00 WT7 +ATOM 34794 H1 TIP3W 958 66.888 25.951 30.464 0.00 0.00 WT7 +ATOM 34795 H2 TIP3W 958 66.348 24.750 29.717 0.00 0.00 WT7 +ATOM 34796 OH2 TIP3W 981 32.064 9.170 2.451 0.00 0.00 WT7 +ATOM 34797 H1 TIP3W 981 31.849 10.062 2.177 0.00 0.00 WT7 +ATOM 34798 H2 TIP3W 981 32.613 8.828 1.746 0.00 0.00 WT7 +ATOM 34799 OH2 TIP3W 993 20.554 36.960 50.830 0.00 0.00 WT7 +ATOM 34800 H1 TIP3W 993 20.706 37.900 50.730 0.00 0.00 WT7 +ATOM 34801 H2 TIP3W 993 20.344 36.848 51.757 0.00 0.00 WT7 +ATOM 34802 OH2 TIP3W1298 34.473 57.371 40.760 0.00 0.00 WT7 +ATOM 34803 H1 TIP3W1298 34.649 58.158 40.245 0.00 0.00 WT7 +ATOM 34804 H2 TIP3W1298 34.181 56.724 40.117 0.00 0.00 WT7 +ATOM 34805 OH2 TIP3W1301 53.308 50.736 62.956 0.00 0.00 WT7 +ATOM 34806 H1 TIP3W1301 53.064 49.957 63.457 0.00 0.00 WT7 +ATOM 34807 H2 TIP3W1301 54.171 50.976 63.292 0.00 0.00 WT7 +ATOM 34808 OH2 TIP3W1328 14.896 3.993 47.298 0.00 0.00 WT7 +ATOM 34809 H1 TIP3W1328 14.953 4.520 48.094 0.00 0.00 WT7 +ATOM 34810 H2 TIP3W1328 15.022 4.620 46.585 0.00 0.00 WT7 +ATOM 34811 OH2 TIP3W1370 1.517 28.990 67.446 0.00 0.00 WT7 +ATOM 34812 H1 TIP3W1370 1.919 29.563 66.793 0.00 0.00 WT7 +ATOM 34813 H2 TIP3W1370 1.257 29.579 68.155 0.00 0.00 WT7 +ATOM 34814 OH2 TIP3W1372 27.775 21.922 26.069 0.00 0.00 WT7 +ATOM 34815 H1 TIP3W1372 27.714 21.975 25.115 0.00 0.00 WT7 +ATOM 34816 H2 TIP3W1372 26.885 22.092 26.377 0.00 0.00 WT7 +ATOM 34817 OH2 TIP3W1382 4.798 58.147 25.933 0.00 0.00 WT7 +ATOM 34818 H1 TIP3W1382 3.991 58.360 26.402 0.00 0.00 WT7 +ATOM 34819 H2 TIP3W1382 5.174 57.415 26.422 0.00 0.00 WT7 +ATOM 34820 OH2 TIP3W1440 44.749 70.356 54.832 0.00 0.00 WT7 +ATOM 34821 H1 TIP3W1440 44.987 70.142 53.930 0.00 0.00 WT7 +ATOM 34822 H2 TIP3W1440 44.497 69.518 55.220 0.00 0.00 WT7 +ATOM 34823 OH2 TIP3W1718 11.870 44.874 11.847 0.00 0.00 WT7 +ATOM 34824 H1 TIP3W1718 11.404 44.066 12.058 0.00 0.00 WT7 +ATOM 34825 H2 TIP3W1718 12.283 45.135 12.670 0.00 0.00 WT7 +ATOM 34826 OH2 TIP3W1725 51.636 65.444 53.300 0.00 0.00 WT7 +ATOM 34827 H1 TIP3W1725 50.737 65.769 53.347 0.00 0.00 WT7 +ATOM 34828 H2 TIP3W1725 52.134 66.171 52.926 0.00 0.00 WT7 +ATOM 34829 OH2 TIP3W1733 36.568 5.767 41.675 0.00 0.00 WT7 +ATOM 34830 H1 TIP3W1733 36.746 4.850 41.886 0.00 0.00 WT7 +ATOM 34831 H2 TIP3W1733 37.265 6.254 42.113 0.00 0.00 WT7 +ATOM 34832 OH2 TIP3W1756 28.209 69.982 68.555 0.00 0.00 WT7 +ATOM 34833 H1 TIP3W1756 28.950 70.537 68.309 0.00 0.00 WT7 +ATOM 34834 H2 TIP3W1756 27.741 70.489 69.218 0.00 0.00 WT7 +ATOM 34835 OH2 TIP3W1764 64.502 25.290 33.319 0.00 0.00 WT7 +ATOM 34836 H1 TIP3W1764 64.651 25.948 32.640 0.00 0.00 WT7 +ATOM 34837 H2 TIP3W1764 63.649 24.911 33.104 0.00 0.00 WT7 +ATOM 34838 OH2 TIP3W1771 4.829 42.276 38.122 0.00 0.00 WT7 +ATOM 34839 H1 TIP3W1771 4.354 42.236 37.292 0.00 0.00 WT7 +ATOM 34840 H2 TIP3W1771 5.063 41.366 38.308 0.00 0.00 WT7 +ATOM 34841 OH2 TIP3W1775 54.641 17.276 1.263 0.00 0.00 WT7 +ATOM 34842 H1 TIP3W1775 55.105 17.999 0.842 0.00 0.00 WT7 +ATOM 34843 H2 TIP3W1775 54.125 16.880 0.561 0.00 0.00 WT7 +ATOM 34844 OH2 TIP3W1778 11.616 17.756 28.570 0.00 0.00 WT7 +ATOM 34845 H1 TIP3W1778 11.356 18.330 29.291 0.00 0.00 WT7 +ATOM 34846 H2 TIP3W1778 11.474 18.280 27.782 0.00 0.00 WT7 +ATOM 34847 OH2 TIP3W1782 12.318 68.319 31.697 0.00 0.00 WT7 +ATOM 34848 H1 TIP3W1782 12.742 68.714 30.935 0.00 0.00 WT7 +ATOM 34849 H2 TIP3W1782 11.568 67.847 31.335 0.00 0.00 WT7 +ATOM 34850 OH2 TIP3W2231 60.230 4.106 55.118 0.00 0.00 WT7 +ATOM 34851 H1 TIP3W2231 59.282 4.188 55.008 0.00 0.00 WT7 +ATOM 34852 H2 TIP3W2231 60.388 3.163 55.138 0.00 0.00 WT7 +ATOM 34853 OH2 TIP3W2268 56.060 25.789 34.784 0.00 0.00 WT7 +ATOM 34854 H1 TIP3W2268 55.821 26.030 33.889 0.00 0.00 WT7 +ATOM 34855 H2 TIP3W2268 55.511 26.346 35.336 0.00 0.00 WT7 +ATOM 34856 OH2 TIP3W2289 13.080 20.095 46.346 0.00 0.00 WT7 +ATOM 34857 H1 TIP3W2289 13.604 20.820 46.687 0.00 0.00 WT7 +ATOM 34858 H2 TIP3W2289 12.685 19.699 47.123 0.00 0.00 WT7 +ATOM 34859 OH2 TIP3W2629 7.492 23.384 3.266 0.00 0.00 WT7 +ATOM 34860 H1 TIP3W2629 8.363 23.253 2.891 0.00 0.00 WT7 +ATOM 34861 H2 TIP3W2629 7.115 24.098 2.752 0.00 0.00 WT7 +ATOM 34862 OH2 TIP3W2705 6.565 20.186 40.573 0.00 0.00 WT7 +ATOM 34863 H1 TIP3W2705 7.520 20.213 40.514 0.00 0.00 WT7 +ATOM 34864 H2 TIP3W2705 6.313 21.084 40.786 0.00 0.00 WT7 +ATOM 34865 OH2 TIP3W3521 37.210 55.432 42.106 0.00 0.00 WT7 +ATOM 34866 H1 TIP3W3521 36.745 54.998 41.391 0.00 0.00 WT7 +ATOM 34867 H2 TIP3W3521 38.122 55.161 41.998 0.00 0.00 WT7 +ATOM 34868 OH2 TIP3W6240 5.553 55.694 27.916 0.00 0.00 WT7 +ATOM 34869 H1 TIP3W6240 6.230 56.354 28.065 0.00 0.00 WT7 +ATOM 34870 H2 TIP3W6240 5.018 55.716 28.709 0.00 0.00 WT7 +ATOM 34871 OH2 TIP3W6650 64.630 12.956 34.145 0.00 0.00 WT7 +ATOM 34872 H1 TIP3W6650 63.940 13.585 33.935 0.00 0.00 WT7 +ATOM 34873 H2 TIP3W6650 64.665 12.949 35.102 0.00 0.00 WT7 +ATOM 34874 OH2 TIP3W7027 65.474 42.699 0.811 0.00 0.00 WT7 +ATOM 34875 H1 TIP3W7027 65.325 43.608 1.071 0.00 0.00 WT7 +ATOM 34876 H2 TIP3W7027 64.785 42.517 0.171 0.00 0.00 WT7 +ATOM 34877 OH2 TIP3W7214 62.643 56.819 10.198 0.00 0.00 WT7 +ATOM 34878 H1 TIP3W7214 63.414 57.199 9.776 0.00 0.00 WT7 +ATOM 34879 H2 TIP3W7214 62.507 57.356 10.978 0.00 0.00 WT7 +ATOM 34880 OH2 TIP3W7707 24.073 56.112 55.408 0.00 0.00 WT7 +ATOM 34881 H1 TIP3W7707 23.500 55.355 55.534 0.00 0.00 WT7 +ATOM 34882 H2 TIP3W7707 24.861 55.903 55.909 0.00 0.00 WT7 +ATOM 34883 OH2 TIP3W7876 32.894 36.813 62.444 0.00 0.00 WT7 +ATOM 34884 H1 TIP3W7876 32.580 37.698 62.633 0.00 0.00 WT7 +ATOM 34885 H2 TIP3W7876 32.443 36.258 63.080 0.00 0.00 WT7 +ATOM 34886 OH2 TIP3W7951 24.189 47.063 21.700 0.00 0.00 WT7 +ATOM 34887 H1 TIP3W7951 25.076 46.837 21.979 0.00 0.00 WT7 +ATOM 34888 H2 TIP3W7951 24.305 47.813 21.116 0.00 0.00 WT7 +ATOM 34889 OH2 TIP3W7961 54.474 56.645 56.498 0.00 0.00 WT7 +ATOM 34890 H1 TIP3W7961 54.492 57.289 57.206 0.00 0.00 WT7 +ATOM 34891 H2 TIP3W7961 53.874 55.965 56.808 0.00 0.00 WT7 +ATOM 34892 OH2 TIP3W7978 36.460 25.109 68.292 0.00 0.00 WT7 +ATOM 34893 H1 TIP3W7978 35.984 25.924 68.138 0.00 0.00 WT7 +ATOM 34894 H2 TIP3W7978 36.066 24.746 69.085 0.00 0.00 WT7 +ATOM 34895 OH2 TIP3W8009 10.086 26.681 10.290 0.00 0.00 WT7 +ATOM 34896 H1 TIP3W8009 10.313 25.753 10.234 0.00 0.00 WT7 +ATOM 34897 H2 TIP3W8009 9.689 26.882 9.442 0.00 0.00 WT7 +ATOM 34898 OH2 TIP3W8034 49.940 66.973 64.630 0.00 0.00 WT7 +ATOM 34899 H1 TIP3W8034 50.580 66.751 63.953 0.00 0.00 WT7 +ATOM 34900 H2 TIP3W8034 49.463 66.158 64.787 0.00 0.00 WT7 +ATOM 34901 OH2 TIP3W8270 67.622 68.413 68.886 0.00 0.00 WT7 +ATOM 34902 H1 TIP3W8270 68.233 68.755 69.538 0.00 0.00 WT7 +ATOM 34903 H2 TIP3W8270 67.815 68.912 68.092 0.00 0.00 WT7 +ATOM 34904 OH2 TIP3W8290 45.329 28.953 52.458 0.00 0.00 WT7 +ATOM 34905 H1 TIP3W8290 44.674 29.310 51.857 0.00 0.00 WT7 +ATOM 34906 H2 TIP3W8290 45.217 29.460 53.262 0.00 0.00 WT7 +ATOM 34907 OH2 TIP3W8309 41.054 11.715 13.403 0.00 0.00 WT7 +ATOM 34908 H1 TIP3W8309 40.761 11.064 12.765 0.00 0.00 WT7 +ATOM 34909 H2 TIP3W8309 41.105 12.532 12.905 0.00 0.00 WT7 +ATOM 34910 OH2 TIP3W8408 22.285 32.032 63.408 0.00 0.00 WT7 +ATOM 34911 H1 TIP3W8408 22.241 31.794 62.482 0.00 0.00 WT7 +ATOM 34912 H2 TIP3W8408 21.836 31.319 63.861 0.00 0.00 WT7 +ATOM 34913 OH2 TIP3W8411 61.083 51.608 25.512 0.00 0.00 WT7 +ATOM 34914 H1 TIP3W8411 60.255 51.397 25.943 0.00 0.00 WT7 +ATOM 34915 H2 TIP3W8411 61.423 50.762 25.218 0.00 0.00 WT7 +ATOM 34916 OH2 TIP3W8425 51.176 3.398 60.235 0.00 0.00 WT7 +ATOM 34917 H1 TIP3W8425 50.603 3.329 59.471 0.00 0.00 WT7 +ATOM 34918 H2 TIP3W8425 50.994 4.267 60.594 0.00 0.00 WT7 +ATOM 34919 OH2 TIP3W8452 45.442 31.802 60.368 0.00 0.00 WT7 +ATOM 34920 H1 TIP3W8452 46.271 32.090 60.749 0.00 0.00 WT7 +ATOM 34921 H2 TIP3W8452 44.920 31.517 61.117 0.00 0.00 WT7 +ATOM 34922 OH2 TIP3W8824 68.429 32.784 19.423 0.00 0.00 WT7 +ATOM 34923 H1 TIP3W8824 68.801 32.520 20.265 0.00 0.00 WT7 +ATOM 34924 H2 TIP3W8824 67.632 33.261 19.651 0.00 0.00 WT7 +ATOM 34925 OH2 TIP3W8833 40.227 67.772 34.869 0.00 0.00 WT7 +ATOM 34926 H1 TIP3W8833 40.610 68.242 34.128 0.00 0.00 WT7 +ATOM 34927 H2 TIP3W8833 39.355 67.517 34.567 0.00 0.00 WT7 +ATOM 34928 OH2 TIP3W8836 61.833 42.543 49.741 0.00 0.00 WT7 +ATOM 34929 H1 TIP3W8836 61.272 42.596 50.514 0.00 0.00 WT7 +ATOM 34930 H2 TIP3W8836 61.873 43.440 49.410 0.00 0.00 WT7 +ATOM 34931 OH2 TIP3W8838 12.657 55.091 47.177 0.00 0.00 WT7 +ATOM 34932 H1 TIP3W8838 13.493 54.634 47.079 0.00 0.00 WT7 +ATOM 34933 H2 TIP3W8838 12.820 55.745 47.856 0.00 0.00 WT7 +ATOM 34934 OH2 TIP3W8855 55.367 40.671 60.934 0.00 0.00 WT7 +ATOM 34935 H1 TIP3W8855 54.426 40.815 60.832 0.00 0.00 WT7 +ATOM 34936 H2 TIP3W8855 55.769 41.255 60.291 0.00 0.00 WT7 +ATOM 34937 OH2 TIP3W8864 39.848 19.112 38.717 0.00 0.00 WT7 +ATOM 34938 H1 TIP3W8864 40.668 18.625 38.794 0.00 0.00 WT7 +ATOM 34939 H2 TIP3W8864 39.975 19.884 39.269 0.00 0.00 WT7 +ATOM 34940 OH2 TIP3W8869 40.453 19.968 22.512 0.00 0.00 WT7 +ATOM 34941 H1 TIP3W8869 40.196 19.358 23.203 0.00 0.00 WT7 +ATOM 34942 H2 TIP3W8869 41.149 20.496 22.905 0.00 0.00 WT7 +ATOM 34943 OH2 TIP3W8942 13.343 13.478 51.575 0.00 0.00 WT7 +ATOM 34944 H1 TIP3W8942 12.778 13.685 50.830 0.00 0.00 WT7 +ATOM 34945 H2 TIP3W8942 14.001 14.174 51.577 0.00 0.00 WT7 +ATOM 34946 OH2 TIP3W9212 70.080 6.358 20.910 0.00 0.00 WT7 +ATOM 34947 H1 TIP3W9212 69.505 6.141 20.176 0.00 0.00 WT7 +ATOM 34948 H2 TIP3W9212 69.643 5.986 21.676 0.00 0.00 WT7 +ATOM 34949 OH2 TIP3W 993 26.730 54.346 48.410 0.00 0.00 WT8 +ATOM 34950 H1 TIP3W 993 27.269 53.955 49.098 0.00 0.00 WT8 +ATOM 34951 H2 TIP3W 993 26.617 53.646 47.768 0.00 0.00 WT8 +ATOM 34952 OH2 TIP3W1301 59.551 51.505 16.966 0.00 0.00 WT8 +ATOM 34953 H1 TIP3W1301 60.320 51.950 17.320 0.00 0.00 WT8 +ATOM 34954 H2 TIP3W1301 59.582 50.629 17.351 0.00 0.00 WT8 +ATOM 34955 OH2 TIP3W1370 31.821 27.621 69.275 0.00 0.00 WT8 +ATOM 34956 H1 TIP3W1370 32.033 28.553 69.226 0.00 0.00 WT8 +ATOM 34957 H2 TIP3W1370 31.217 27.473 68.548 0.00 0.00 WT8 +ATOM 34958 OH2 TIP3W1725 37.340 41.137 60.129 0.00 0.00 WT8 +ATOM 34959 H1 TIP3W1725 36.901 40.783 60.903 0.00 0.00 WT8 +ATOM 34960 H2 TIP3W1725 38.027 41.703 60.480 0.00 0.00 WT8 +ATOM 34961 OH2 TIP3W1764 49.992 22.349 66.061 0.00 0.00 WT8 +ATOM 34962 H1 TIP3W1764 50.275 23.211 66.365 0.00 0.00 WT8 +ATOM 34963 H2 TIP3W1764 49.728 21.888 66.857 0.00 0.00 WT8 +ATOM 34964 OH2 TIP3W8425 50.192 66.823 43.357 0.00 0.00 WT8 +ATOM 34965 H1 TIP3W8425 49.848 66.146 43.941 0.00 0.00 WT8 +ATOM 34966 H2 TIP3W8425 50.593 67.464 43.944 0.00 0.00 WT8 +ATOM 34967 SOD SOD I 1 59.108 29.846 44.274 0.00 2.00 ION +ATOM 34968 SOD SOD I 2 16.666 28.595 61.908 0.00 2.00 ION +ATOM 34969 SOD SOD I 3 34.682 64.603 53.439 0.00 2.00 ION +ATOM 34970 SOD SOD I 4 36.584 29.488 14.500 0.00 2.00 ION +ATOM 34971 SOD SOD I 5 67.002 39.547 22.229 0.00 2.00 ION +ATOM 34972 SOD SOD I 6 6.959 8.494 4.381 0.00 2.00 ION +ATOM 34973 SOD SOD I 7 11.874 51.234 43.900 0.00 2.00 ION +ATOM 34974 SOD SOD I 8 37.379 65.225 12.657 0.00 2.00 ION +ATOM 34975 SOD SOD I 9 48.752 14.646 33.145 0.00 2.00 ION +ATOM 34976 SOD SOD I 10 51.981 50.899 32.306 0.00 2.00 ION +ATOM 34977 SOD SOD I 11 26.396 2.490 25.257 0.00 2.00 ION +ATOM 34978 SOD SOD I 12 43.615 16.283 47.208 0.00 2.00 ION +ATOM 34979 SOD SOD I 13 70.145 2.444 50.050 0.00 2.00 ION +ATOM 34980 SOD SOD I 14 69.345 24.398 10.471 0.00 2.00 ION +ATOM 34981 SOD SOD I 15 42.267 40.505 65.661 0.00 2.00 ION +ATOM 34982 SOD SOD I 16 69.715 60.464 34.658 0.00 2.00 ION +ATOM 34983 SOD SOD I 17 66.404 38.252 57.070 0.00 2.00 ION +ATOM 34984 SOD SOD I 18 32.016 45.631 57.006 0.00 2.00 ION +ATOM 34985 SOD SOD I 19 44.088 48.781 21.238 0.00 2.00 ION +ATOM 34986 SOD SOD I 20 40.364 39.828 56.745 0.00 2.00 ION +ATOM 34987 SOD SOD I 21 35.694 20.759 26.591 0.00 2.00 ION +ATOM 34988 SOD SOD I 22 61.667 40.995 14.251 0.00 2.00 ION +ATOM 34989 SOD SOD I 23 63.935 68.880 10.530 0.00 2.00 ION +ATOM 34990 SOD SOD I 24 60.022 40.203 66.672 0.00 2.00 ION +ATOM 34991 SOD SOD I 25 46.852 51.821 34.138 0.00 2.00 ION +ATOM 34992 SOD SOD I 26 49.693 27.430 51.948 0.00 2.00 ION +ATOM 34993 SOD SOD I 27 51.151 17.001 4.440 0.00 2.00 ION +ATOM 34994 SOD SOD I 28 23.313 40.049 18.813 0.00 2.00 ION +ATOM 34995 SOD SOD I 29 33.996 5.211 60.072 0.00 2.00 ION +ATOM 34996 SOD SOD I 30 40.086 65.555 28.256 0.00 2.00 ION +ATOM 34997 SOD SOD I 31 7.931 63.798 19.821 0.00 2.00 ION +ATOM 34998 SOD SOD I 32 18.804 23.101 67.766 0.00 2.00 ION +ATOM 34999 CLA CLA I 33 36.539 10.090 9.056 0.00 2.00 ION +ATOM 35000 CLA CLA I 34 29.536 8.489 66.645 0.00 2.00 ION +ATOM 35001 CLA CLA I 35 57.618 9.505 9.075 0.00 2.00 ION +ATOM 35002 CLA CLA I 36 43.074 25.617 11.204 0.00 2.00 ION +ATOM 35003 CLA CLA I 37 21.749 47.939 31.419 0.00 2.00 ION +ATOM 35004 CLA CLA I 38 54.725 53.965 15.796 0.00 2.00 ION +ATOM 35005 CLA CLA I 39 51.853 27.496 58.396 0.00 2.00 ION +ATOM 35006 CLA CLA I 40 46.646 45.446 24.036 0.00 2.00 ION +ATOM 35007 CLA CLA I 41 2.817 28.757 34.109 0.00 2.00 ION +ATOM 35008 CLA CLA I 42 16.148 64.535 9.657 0.00 2.00 ION +ATOM 35009 CLA CLA I 43 42.480 28.924 23.230 0.00 2.00 ION +ATOM 35010 CLA CLA I 44 33.950 62.667 18.964 0.00 2.00 ION +ATOM 35011 CLA CLA I 45 31.938 39.574 62.557 0.00 2.00 ION +ATOM 35012 CLA CLA I 46 22.411 40.400 57.383 0.00 2.00 ION +ATOM 35013 CLA CLA I 47 8.842 30.581 7.517 0.00 2.00 ION +ATOM 35014 CLA CLA I 48 45.347 49.534 0.976 0.00 2.00 ION +ATOM 35015 CLA CLA I 49 16.948 20.082 1.197 0.00 2.00 ION +ATOM 35016 CLA CLA I 50 49.777 42.093 60.241 0.00 2.00 ION +ATOM 35017 CLA CLA I 51 48.068 39.137 21.301 0.00 2.00 ION +ATOM 35018 CLA CLA I 52 30.074 62.701 60.751 0.00 2.00 ION +ATOM 35019 CLA CLA I 53 32.906 43.004 51.055 0.00 2.00 ION +ATOM 35020 CLA CLA I 54 57.600 53.360 39.212 0.00 2.00 ION +ATOM 35021 CLA CLA I 55 68.373 50.598 51.024 0.00 2.00 ION +ATOM 35022 CLA CLA I 56 47.615 28.025 24.683 0.00 2.00 ION +ATOM 35023 CLA CLA I 57 26.613 29.133 45.833 0.00 2.00 ION +ATOM 35024 CLA CLA I 58 6.956 5.988 5.569 0.00 2.00 ION +ATOM 35025 CLA CLA I 59 56.588 12.382 16.403 0.00 2.00 ION +ATOM 35026 CLA CLA I 60 49.019 62.304 38.619 0.00 2.00 ION +ATOM 35027 CLA CLA I 61 31.862 52.150 2.582 0.00 2.00 ION +ATOM 35028 CLA CLA I 62 10.815 1.597 34.420 0.00 2.00 ION +ATOM 35029 CLA CLA I 63 70.422 22.305 15.429 0.00 2.00 ION +ATOM 35030 CLA CLA I 64 24.221 51.512 17.833 0.00 2.00 ION +ATOM 35031 CLA CLA I 65 9.203 57.778 8.542 0.00 2.00 ION +ATOM 35032 CLA CLA I 66 36.299 55.063 37.574 0.00 2.00 ION +ATOM 35033 CLA CLA I 67 22.332 49.565 52.204 0.00 2.00 ION +ATOM 35034 CLA CLA I 68 43.548 31.834 64.070 0.00 2.00 ION +ATOM 35035 CLA CLA I 69 60.851 32.802 56.060 0.00 2.00 ION +ATOM 35036 CLA CLA I 70 26.235 18.805 52.005 0.00 2.00 ION +END diff --git a/test/input/Systems/BPTI_TIP3/Base/BPTI_no_water_in_pore.psf b/test/input/Systems/BPTI_TIP3/Base/BPTI_no_water_in_pore.psf new file mode 100644 index 000000000..81e524567 --- /dev/null +++ b/test/input/Systems/BPTI_TIP3/Base/BPTI_no_water_in_pore.psf @@ -0,0 +1,51009 @@ +PSF CMAP + + 1 !NTITLE + REMARKS VMD-generated NAMD/X-Plor PSF structure file + + 35036 !NATOM + 1 AP1 1 ARG N NH3 -0.3 14.007 0 + 2 AP1 1 ARG HT1 HC 0.33 1.008 0 + 3 AP1 1 ARG HT2 HC 0.33 1.008 0 + 4 AP1 1 ARG HT3 HC 0.33 1.008 0 + 5 AP1 1 ARG CA CT1 0.21 12.011 0 + 6 AP1 1 ARG HA HB1 0.1 1.008 0 + 7 AP1 1 ARG CB CT2 -0.18 12.011 0 + 8 AP1 1 ARG HB1 HA2 0.09 1.008 0 + 9 AP1 1 ARG HB2 HA2 0.09 1.008 0 + 10 AP1 1 ARG CG CT2 -0.18 12.011 0 + 11 AP1 1 ARG HG1 HA2 0.09 1.008 0 + 12 AP1 1 ARG HG2 HA2 0.09 1.008 0 + 13 AP1 1 ARG CD CT2 0.2 12.011 0 + 14 AP1 1 ARG HD1 HA2 0.09 1.008 0 + 15 AP1 1 ARG HD2 HA2 0.09 1.008 0 + 16 AP1 1 ARG NE NC2 -0.7 14.007 0 + 17 AP1 1 ARG HE HC 0.44 1.008 0 + 18 AP1 1 ARG CZ C 0.64 12.011 0 + 19 AP1 1 ARG NH1 NC2 -0.8 14.007 0 + 20 AP1 1 ARG HH11 HC 0.46 1.008 0 + 21 AP1 1 ARG HH12 HC 0.46 1.008 0 + 22 AP1 1 ARG NH2 NC2 -0.8 14.007 0 + 23 AP1 1 ARG HH21 HC 0.46 1.008 0 + 24 AP1 1 ARG HH22 HC 0.46 1.008 0 + 25 AP1 1 ARG C C 0.51 12.011 0 + 26 AP1 1 ARG O O -0.51 15.999 0 + 27 AP1 2 PRO N N -0.29 14.007 0 + 28 AP1 2 PRO CD CP3 0 12.011 0 + 29 AP1 2 PRO HD1 HA2 0.09 1.008 0 + 30 AP1 2 PRO HD2 HA2 0.09 1.008 0 + 31 AP1 2 PRO CA CP1 0.02 12.011 0 + 32 AP1 2 PRO HA HB1 0.09 1.008 0 + 33 AP1 2 PRO CB CP2 -0.18 12.011 0 + 34 AP1 2 PRO HB1 HA2 0.09 1.008 0 + 35 AP1 2 PRO HB2 HA2 0.09 1.008 0 + 36 AP1 2 PRO CG CP2 -0.18 12.011 0 + 37 AP1 2 PRO HG1 HA2 0.09 1.008 0 + 38 AP1 2 PRO HG2 HA2 0.09 1.008 0 + 39 AP1 2 PRO C C 0.51 12.011 0 + 40 AP1 2 PRO O O -0.51 15.999 0 + 41 AP1 3 ASP N NH1 -0.47 14.007 0 + 42 AP1 3 ASP HN H 0.31 1.008 0 + 43 AP1 3 ASP CA CT1 0.07 12.011 0 + 44 AP1 3 ASP HA HB1 0.09 1.008 0 + 45 AP1 3 ASP CB CT2A -0.28 12.011 0 + 46 AP1 3 ASP HB1 HA2 0.09 1.008 0 + 47 AP1 3 ASP HB2 HA2 0.09 1.008 0 + 48 AP1 3 ASP CG CC 0.62 12.011 0 + 49 AP1 3 ASP OD1 OC -0.76 15.999 0 + 50 AP1 3 ASP OD2 OC -0.76 15.999 0 + 51 AP1 3 ASP C C 0.51 12.011 0 + 52 AP1 3 ASP O O -0.51 15.999 0 + 53 AP1 4 PHE N NH1 -0.47 14.007 0 + 54 AP1 4 PHE HN H 0.31 1.008 0 + 55 AP1 4 PHE CA CT1 0.07 12.011 0 + 56 AP1 4 PHE HA HB1 0.09 1.008 0 + 57 AP1 4 PHE CB CT2 -0.18 12.011 0 + 58 AP1 4 PHE HB1 HA2 0.09 1.008 0 + 59 AP1 4 PHE HB2 HA2 0.09 1.008 0 + 60 AP1 4 PHE CG CA 0 12.011 0 + 61 AP1 4 PHE CD1 CA -0.115 12.011 0 + 62 AP1 4 PHE HD1 HP 0.115 1.008 0 + 63 AP1 4 PHE CE1 CA -0.115 12.011 0 + 64 AP1 4 PHE HE1 HP 0.115 1.008 0 + 65 AP1 4 PHE CZ CA -0.115 12.011 0 + 66 AP1 4 PHE HZ HP 0.115 1.008 0 + 67 AP1 4 PHE CD2 CA -0.115 12.011 0 + 68 AP1 4 PHE HD2 HP 0.115 1.008 0 + 69 AP1 4 PHE CE2 CA -0.115 12.011 0 + 70 AP1 4 PHE HE2 HP 0.115 1.008 0 + 71 AP1 4 PHE C C 0.51 12.011 0 + 72 AP1 4 PHE O O -0.51 15.999 0 + 73 AP1 5 CYS N NH1 -0.47 14.007 0 + 74 AP1 5 CYS HN H 0.31 1.008 0 + 75 AP1 5 CYS CA CT1 0.07 12.011 0 + 76 AP1 5 CYS HA HB1 0.09 1.008 0 + 77 AP1 5 CYS CB CT2 -0.1 12.011 0 + 78 AP1 5 CYS HB1 HA2 0.09 1.008 0 + 79 AP1 5 CYS HB2 HA2 0.09 1.008 0 + 80 AP1 5 CYS SG SM -0.08 32.06 0 + 81 AP1 5 CYS C C 0.51 12.011 0 + 82 AP1 5 CYS O O -0.51 15.999 0 + 83 AP1 6 LEU N NH1 -0.47 14.007 0 + 84 AP1 6 LEU HN H 0.31 1.008 0 + 85 AP1 6 LEU CA CT1 0.07 12.011 0 + 86 AP1 6 LEU HA HB1 0.09 1.008 0 + 87 AP1 6 LEU CB CT2 -0.18 12.011 0 + 88 AP1 6 LEU HB1 HA2 0.09 1.008 0 + 89 AP1 6 LEU HB2 HA2 0.09 1.008 0 + 90 AP1 6 LEU CG CT1 -0.09 12.011 0 + 91 AP1 6 LEU HG HA1 0.09 1.008 0 + 92 AP1 6 LEU CD1 CT3 -0.27 12.011 0 + 93 AP1 6 LEU HD11 HA3 0.09 1.008 0 + 94 AP1 6 LEU HD12 HA3 0.09 1.008 0 + 95 AP1 6 LEU HD13 HA3 0.09 1.008 0 + 96 AP1 6 LEU CD2 CT3 -0.27 12.011 0 + 97 AP1 6 LEU HD21 HA3 0.09 1.008 0 + 98 AP1 6 LEU HD22 HA3 0.09 1.008 0 + 99 AP1 6 LEU HD23 HA3 0.09 1.008 0 + 100 AP1 6 LEU C C 0.51 12.011 0 + 101 AP1 6 LEU O O -0.51 15.999 0 + 102 AP1 7 GLU N NH1 -0.47 14.007 0 + 103 AP1 7 GLU HN H 0.31 1.008 0 + 104 AP1 7 GLU CA CT1 0.07 12.011 0 + 105 AP1 7 GLU HA HB1 0.09 1.008 0 + 106 AP1 7 GLU CB CT2A -0.18 12.011 0 + 107 AP1 7 GLU HB1 HA2 0.09 1.008 0 + 108 AP1 7 GLU HB2 HA2 0.09 1.008 0 + 109 AP1 7 GLU CG CT2 -0.28 12.011 0 + 110 AP1 7 GLU HG1 HA2 0.09 1.008 0 + 111 AP1 7 GLU HG2 HA2 0.09 1.008 0 + 112 AP1 7 GLU CD CC 0.62 12.011 0 + 113 AP1 7 GLU OE1 OC -0.76 15.999 0 + 114 AP1 7 GLU OE2 OC -0.76 15.999 0 + 115 AP1 7 GLU C C 0.51 12.011 0 + 116 AP1 7 GLU O O -0.51 15.999 0 + 117 AP1 8 PRO N N -0.29 14.007 0 + 118 AP1 8 PRO CD CP3 0 12.011 0 + 119 AP1 8 PRO HD1 HA2 0.09 1.008 0 + 120 AP1 8 PRO HD2 HA2 0.09 1.008 0 + 121 AP1 8 PRO CA CP1 0.02 12.011 0 + 122 AP1 8 PRO HA HB1 0.09 1.008 0 + 123 AP1 8 PRO CB CP2 -0.18 12.011 0 + 124 AP1 8 PRO HB1 HA2 0.09 1.008 0 + 125 AP1 8 PRO HB2 HA2 0.09 1.008 0 + 126 AP1 8 PRO CG CP2 -0.18 12.011 0 + 127 AP1 8 PRO HG1 HA2 0.09 1.008 0 + 128 AP1 8 PRO HG2 HA2 0.09 1.008 0 + 129 AP1 8 PRO C C 0.51 12.011 0 + 130 AP1 8 PRO O O -0.51 15.999 0 + 131 AP1 9 PRO N N -0.29 14.007 0 + 132 AP1 9 PRO CD CP3 0 12.011 0 + 133 AP1 9 PRO HD1 HA2 0.09 1.008 0 + 134 AP1 9 PRO HD2 HA2 0.09 1.008 0 + 135 AP1 9 PRO CA CP1 0.02 12.011 0 + 136 AP1 9 PRO HA HB1 0.09 1.008 0 + 137 AP1 9 PRO CB CP2 -0.18 12.011 0 + 138 AP1 9 PRO HB1 HA2 0.09 1.008 0 + 139 AP1 9 PRO HB2 HA2 0.09 1.008 0 + 140 AP1 9 PRO CG CP2 -0.18 12.011 0 + 141 AP1 9 PRO HG1 HA2 0.09 1.008 0 + 142 AP1 9 PRO HG2 HA2 0.09 1.008 0 + 143 AP1 9 PRO C C 0.51 12.011 0 + 144 AP1 9 PRO O O -0.51 15.999 0 + 145 AP1 10 TYR N NH1 -0.47 14.007 0 + 146 AP1 10 TYR HN H 0.31 1.008 0 + 147 AP1 10 TYR CA CT1 0.07 12.011 0 + 148 AP1 10 TYR HA HB1 0.09 1.008 0 + 149 AP1 10 TYR CB CT2 -0.18 12.011 0 + 150 AP1 10 TYR HB1 HA2 0.09 1.008 0 + 151 AP1 10 TYR HB2 HA2 0.09 1.008 0 + 152 AP1 10 TYR CG CA 0 12.011 0 + 153 AP1 10 TYR CD1 CA -0.115 12.011 0 + 154 AP1 10 TYR HD1 HP 0.115 1.008 0 + 155 AP1 10 TYR CE1 CA -0.115 12.011 0 + 156 AP1 10 TYR HE1 HP 0.115 1.008 0 + 157 AP1 10 TYR CZ CA 0.11 12.011 0 + 158 AP1 10 TYR OH OH1 -0.54 15.999 0 + 159 AP1 10 TYR HH H 0.43 1.008 0 + 160 AP1 10 TYR CD2 CA -0.115 12.011 0 + 161 AP1 10 TYR HD2 HP 0.115 1.008 0 + 162 AP1 10 TYR CE2 CA -0.115 12.011 0 + 163 AP1 10 TYR HE2 HP 0.115 1.008 0 + 164 AP1 10 TYR C C 0.51 12.011 0 + 165 AP1 10 TYR O O -0.51 15.999 0 + 166 AP1 11 THR N NH1 -0.47 14.007 0 + 167 AP1 11 THR HN H 0.31 1.008 0 + 168 AP1 11 THR CA CT1 0.07 12.011 0 + 169 AP1 11 THR HA HB1 0.09 1.008 0 + 170 AP1 11 THR CB CT1 0.14 12.011 0 + 171 AP1 11 THR HB HA1 0.09 1.008 0 + 172 AP1 11 THR OG1 OH1 -0.66 15.999 0 + 173 AP1 11 THR HG1 H 0.43 1.008 0 + 174 AP1 11 THR CG2 CT3 -0.27 12.011 0 + 175 AP1 11 THR HG21 HA3 0.09 1.008 0 + 176 AP1 11 THR HG22 HA3 0.09 1.008 0 + 177 AP1 11 THR HG23 HA3 0.09 1.008 0 + 178 AP1 11 THR C C 0.51 12.011 0 + 179 AP1 11 THR O O -0.51 15.999 0 + 180 AP1 12 GLY N NH1 -0.47 14.007 0 + 181 AP1 12 GLY HN H 0.31 1.008 0 + 182 AP1 12 GLY CA CT2 -0.02 12.011 0 + 183 AP1 12 GLY HA1 HB2 0.09 1.008 0 + 184 AP1 12 GLY HA2 HB2 0.09 1.008 0 + 185 AP1 12 GLY C C 0.51 12.011 0 + 186 AP1 12 GLY O O -0.51 15.999 0 + 187 AP1 13 PRO N N -0.29 14.007 0 + 188 AP1 13 PRO CD CP3 0 12.011 0 + 189 AP1 13 PRO HD1 HA2 0.09 1.008 0 + 190 AP1 13 PRO HD2 HA2 0.09 1.008 0 + 191 AP1 13 PRO CA CP1 0.02 12.011 0 + 192 AP1 13 PRO HA HB1 0.09 1.008 0 + 193 AP1 13 PRO CB CP2 -0.18 12.011 0 + 194 AP1 13 PRO HB1 HA2 0.09 1.008 0 + 195 AP1 13 PRO HB2 HA2 0.09 1.008 0 + 196 AP1 13 PRO CG CP2 -0.18 12.011 0 + 197 AP1 13 PRO HG1 HA2 0.09 1.008 0 + 198 AP1 13 PRO HG2 HA2 0.09 1.008 0 + 199 AP1 13 PRO C C 0.51 12.011 0 + 200 AP1 13 PRO O O -0.51 15.999 0 + 201 AP1 14 CYS N NH1 -0.47 14.007 0 + 202 AP1 14 CYS HN H 0.31 1.008 0 + 203 AP1 14 CYS CA CT1 0.07 12.011 0 + 204 AP1 14 CYS HA HB1 0.09 1.008 0 + 205 AP1 14 CYS CB CT2 -0.1 12.011 0 + 206 AP1 14 CYS HB1 HA2 0.09 1.008 0 + 207 AP1 14 CYS HB2 HA2 0.09 1.008 0 + 208 AP1 14 CYS SG SM -0.08 32.06 0 + 209 AP1 14 CYS C C 0.51 12.011 0 + 210 AP1 14 CYS O O -0.51 15.999 0 + 211 AP1 15 LYS N NH1 -0.47 14.007 0 + 212 AP1 15 LYS HN H 0.31 1.008 0 + 213 AP1 15 LYS CA CT1 0.07 12.011 0 + 214 AP1 15 LYS HA HB1 0.09 1.008 0 + 215 AP1 15 LYS CB CT2 -0.18 12.011 0 + 216 AP1 15 LYS HB1 HA2 0.09 1.008 0 + 217 AP1 15 LYS HB2 HA2 0.09 1.008 0 + 218 AP1 15 LYS CG CT2 -0.18 12.011 0 + 219 AP1 15 LYS HG1 HA2 0.09 1.008 0 + 220 AP1 15 LYS HG2 HA2 0.09 1.008 0 + 221 AP1 15 LYS CD CT2 -0.18 12.011 0 + 222 AP1 15 LYS HD1 HA2 0.09 1.008 0 + 223 AP1 15 LYS HD2 HA2 0.09 1.008 0 + 224 AP1 15 LYS CE CT2 0.21 12.011 0 + 225 AP1 15 LYS HE1 HA2 0.05 1.008 0 + 226 AP1 15 LYS HE2 HA2 0.05 1.008 0 + 227 AP1 15 LYS NZ NH3 -0.3 14.007 0 + 228 AP1 15 LYS HZ1 HC 0.33 1.008 0 + 229 AP1 15 LYS HZ2 HC 0.33 1.008 0 + 230 AP1 15 LYS HZ3 HC 0.33 1.008 0 + 231 AP1 15 LYS C C 0.51 12.011 0 + 232 AP1 15 LYS O O -0.51 15.999 0 + 233 AP1 16 ALA N NH1 -0.47 14.007 0 + 234 AP1 16 ALA HN H 0.31 1.008 0 + 235 AP1 16 ALA CA CT1 0.07 12.011 0 + 236 AP1 16 ALA HA HB1 0.09 1.008 0 + 237 AP1 16 ALA CB CT3 -0.27 12.011 0 + 238 AP1 16 ALA HB1 HA3 0.09 1.008 0 + 239 AP1 16 ALA HB2 HA3 0.09 1.008 0 + 240 AP1 16 ALA HB3 HA3 0.09 1.008 0 + 241 AP1 16 ALA C C 0.51 12.011 0 + 242 AP1 16 ALA O O -0.51 15.999 0 + 243 AP1 17 ARG N NH1 -0.47 14.007 0 + 244 AP1 17 ARG HN H 0.31 1.008 0 + 245 AP1 17 ARG CA CT1 0.07 12.011 0 + 246 AP1 17 ARG HA HB1 0.09 1.008 0 + 247 AP1 17 ARG CB CT2 -0.18 12.011 0 + 248 AP1 17 ARG HB1 HA2 0.09 1.008 0 + 249 AP1 17 ARG HB2 HA2 0.09 1.008 0 + 250 AP1 17 ARG CG CT2 -0.18 12.011 0 + 251 AP1 17 ARG HG1 HA2 0.09 1.008 0 + 252 AP1 17 ARG HG2 HA2 0.09 1.008 0 + 253 AP1 17 ARG CD CT2 0.2 12.011 0 + 254 AP1 17 ARG HD1 HA2 0.09 1.008 0 + 255 AP1 17 ARG HD2 HA2 0.09 1.008 0 + 256 AP1 17 ARG NE NC2 -0.7 14.007 0 + 257 AP1 17 ARG HE HC 0.44 1.008 0 + 258 AP1 17 ARG CZ C 0.64 12.011 0 + 259 AP1 17 ARG NH1 NC2 -0.8 14.007 0 + 260 AP1 17 ARG HH11 HC 0.46 1.008 0 + 261 AP1 17 ARG HH12 HC 0.46 1.008 0 + 262 AP1 17 ARG NH2 NC2 -0.8 14.007 0 + 263 AP1 17 ARG HH21 HC 0.46 1.008 0 + 264 AP1 17 ARG HH22 HC 0.46 1.008 0 + 265 AP1 17 ARG C C 0.51 12.011 0 + 266 AP1 17 ARG O O -0.51 15.999 0 + 267 AP1 18 ILE N NH1 -0.47 14.007 0 + 268 AP1 18 ILE HN H 0.31 1.008 0 + 269 AP1 18 ILE CA CT1 0.07 12.011 0 + 270 AP1 18 ILE HA HB1 0.09 1.008 0 + 271 AP1 18 ILE CB CT1 -0.09 12.011 0 + 272 AP1 18 ILE HB HA1 0.09 1.008 0 + 273 AP1 18 ILE CG2 CT3 -0.27 12.011 0 + 274 AP1 18 ILE HG21 HA3 0.09 1.008 0 + 275 AP1 18 ILE HG22 HA3 0.09 1.008 0 + 276 AP1 18 ILE HG23 HA3 0.09 1.008 0 + 277 AP1 18 ILE CG1 CT2 -0.18 12.011 0 + 278 AP1 18 ILE HG11 HA2 0.09 1.008 0 + 279 AP1 18 ILE HG12 HA2 0.09 1.008 0 + 280 AP1 18 ILE CD CT3 -0.27 12.011 0 + 281 AP1 18 ILE HD1 HA3 0.09 1.008 0 + 282 AP1 18 ILE HD2 HA3 0.09 1.008 0 + 283 AP1 18 ILE HD3 HA3 0.09 1.008 0 + 284 AP1 18 ILE C C 0.51 12.011 0 + 285 AP1 18 ILE O O -0.51 15.999 0 + 286 AP1 19 ILE N NH1 -0.47 14.007 0 + 287 AP1 19 ILE HN H 0.31 1.008 0 + 288 AP1 19 ILE CA CT1 0.07 12.011 0 + 289 AP1 19 ILE HA HB1 0.09 1.008 0 + 290 AP1 19 ILE CB CT1 -0.09 12.011 0 + 291 AP1 19 ILE HB HA1 0.09 1.008 0 + 292 AP1 19 ILE CG2 CT3 -0.27 12.011 0 + 293 AP1 19 ILE HG21 HA3 0.09 1.008 0 + 294 AP1 19 ILE HG22 HA3 0.09 1.008 0 + 295 AP1 19 ILE HG23 HA3 0.09 1.008 0 + 296 AP1 19 ILE CG1 CT2 -0.18 12.011 0 + 297 AP1 19 ILE HG11 HA2 0.09 1.008 0 + 298 AP1 19 ILE HG12 HA2 0.09 1.008 0 + 299 AP1 19 ILE CD CT3 -0.27 12.011 0 + 300 AP1 19 ILE HD1 HA3 0.09 1.008 0 + 301 AP1 19 ILE HD2 HA3 0.09 1.008 0 + 302 AP1 19 ILE HD3 HA3 0.09 1.008 0 + 303 AP1 19 ILE C C 0.51 12.011 0 + 304 AP1 19 ILE O O -0.51 15.999 0 + 305 AP1 20 ARG N NH1 -0.47 14.007 0 + 306 AP1 20 ARG HN H 0.31 1.008 0 + 307 AP1 20 ARG CA CT1 0.07 12.011 0 + 308 AP1 20 ARG HA HB1 0.09 1.008 0 + 309 AP1 20 ARG CB CT2 -0.18 12.011 0 + 310 AP1 20 ARG HB1 HA2 0.09 1.008 0 + 311 AP1 20 ARG HB2 HA2 0.09 1.008 0 + 312 AP1 20 ARG CG CT2 -0.18 12.011 0 + 313 AP1 20 ARG HG1 HA2 0.09 1.008 0 + 314 AP1 20 ARG HG2 HA2 0.09 1.008 0 + 315 AP1 20 ARG CD CT2 0.2 12.011 0 + 316 AP1 20 ARG HD1 HA2 0.09 1.008 0 + 317 AP1 20 ARG HD2 HA2 0.09 1.008 0 + 318 AP1 20 ARG NE NC2 -0.7 14.007 0 + 319 AP1 20 ARG HE HC 0.44 1.008 0 + 320 AP1 20 ARG CZ C 0.64 12.011 0 + 321 AP1 20 ARG NH1 NC2 -0.8 14.007 0 + 322 AP1 20 ARG HH11 HC 0.46 1.008 0 + 323 AP1 20 ARG HH12 HC 0.46 1.008 0 + 324 AP1 20 ARG NH2 NC2 -0.8 14.007 0 + 325 AP1 20 ARG HH21 HC 0.46 1.008 0 + 326 AP1 20 ARG HH22 HC 0.46 1.008 0 + 327 AP1 20 ARG C C 0.51 12.011 0 + 328 AP1 20 ARG O O -0.51 15.999 0 + 329 AP1 21 TYR N NH1 -0.47 14.007 0 + 330 AP1 21 TYR HN H 0.31 1.008 0 + 331 AP1 21 TYR CA CT1 0.07 12.011 0 + 332 AP1 21 TYR HA HB1 0.09 1.008 0 + 333 AP1 21 TYR CB CT2 -0.18 12.011 0 + 334 AP1 21 TYR HB1 HA2 0.09 1.008 0 + 335 AP1 21 TYR HB2 HA2 0.09 1.008 0 + 336 AP1 21 TYR CG CA 0 12.011 0 + 337 AP1 21 TYR CD1 CA -0.115 12.011 0 + 338 AP1 21 TYR HD1 HP 0.115 1.008 0 + 339 AP1 21 TYR CE1 CA -0.115 12.011 0 + 340 AP1 21 TYR HE1 HP 0.115 1.008 0 + 341 AP1 21 TYR CZ CA 0.11 12.011 0 + 342 AP1 21 TYR OH OH1 -0.54 15.999 0 + 343 AP1 21 TYR HH H 0.43 1.008 0 + 344 AP1 21 TYR CD2 CA -0.115 12.011 0 + 345 AP1 21 TYR HD2 HP 0.115 1.008 0 + 346 AP1 21 TYR CE2 CA -0.115 12.011 0 + 347 AP1 21 TYR HE2 HP 0.115 1.008 0 + 348 AP1 21 TYR C C 0.51 12.011 0 + 349 AP1 21 TYR O O -0.51 15.999 0 + 350 AP1 22 PHE N NH1 -0.47 14.007 0 + 351 AP1 22 PHE HN H 0.31 1.008 0 + 352 AP1 22 PHE CA CT1 0.07 12.011 0 + 353 AP1 22 PHE HA HB1 0.09 1.008 0 + 354 AP1 22 PHE CB CT2 -0.18 12.011 0 + 355 AP1 22 PHE HB1 HA2 0.09 1.008 0 + 356 AP1 22 PHE HB2 HA2 0.09 1.008 0 + 357 AP1 22 PHE CG CA 0 12.011 0 + 358 AP1 22 PHE CD1 CA -0.115 12.011 0 + 359 AP1 22 PHE HD1 HP 0.115 1.008 0 + 360 AP1 22 PHE CE1 CA -0.115 12.011 0 + 361 AP1 22 PHE HE1 HP 0.115 1.008 0 + 362 AP1 22 PHE CZ CA -0.115 12.011 0 + 363 AP1 22 PHE HZ HP 0.115 1.008 0 + 364 AP1 22 PHE CD2 CA -0.115 12.011 0 + 365 AP1 22 PHE HD2 HP 0.115 1.008 0 + 366 AP1 22 PHE CE2 CA -0.115 12.011 0 + 367 AP1 22 PHE HE2 HP 0.115 1.008 0 + 368 AP1 22 PHE C C 0.51 12.011 0 + 369 AP1 22 PHE O O -0.51 15.999 0 + 370 AP1 23 TYR N NH1 -0.47 14.007 0 + 371 AP1 23 TYR HN H 0.31 1.008 0 + 372 AP1 23 TYR CA CT1 0.07 12.011 0 + 373 AP1 23 TYR HA HB1 0.09 1.008 0 + 374 AP1 23 TYR CB CT2 -0.18 12.011 0 + 375 AP1 23 TYR HB1 HA2 0.09 1.008 0 + 376 AP1 23 TYR HB2 HA2 0.09 1.008 0 + 377 AP1 23 TYR CG CA 0 12.011 0 + 378 AP1 23 TYR CD1 CA -0.115 12.011 0 + 379 AP1 23 TYR HD1 HP 0.115 1.008 0 + 380 AP1 23 TYR CE1 CA -0.115 12.011 0 + 381 AP1 23 TYR HE1 HP 0.115 1.008 0 + 382 AP1 23 TYR CZ CA 0.11 12.011 0 + 383 AP1 23 TYR OH OH1 -0.54 15.999 0 + 384 AP1 23 TYR HH H 0.43 1.008 0 + 385 AP1 23 TYR CD2 CA -0.115 12.011 0 + 386 AP1 23 TYR HD2 HP 0.115 1.008 0 + 387 AP1 23 TYR CE2 CA -0.115 12.011 0 + 388 AP1 23 TYR HE2 HP 0.115 1.008 0 + 389 AP1 23 TYR C C 0.51 12.011 0 + 390 AP1 23 TYR O O -0.51 15.999 0 + 391 AP1 24 ASN N NH1 -0.47 14.007 0 + 392 AP1 24 ASN HN H 0.31 1.008 0 + 393 AP1 24 ASN CA CT1 0.07 12.011 0 + 394 AP1 24 ASN HA HB1 0.09 1.008 0 + 395 AP1 24 ASN CB CT2 -0.18 12.011 0 + 396 AP1 24 ASN HB1 HA2 0.09 1.008 0 + 397 AP1 24 ASN HB2 HA2 0.09 1.008 0 + 398 AP1 24 ASN CG CC 0.55 12.011 0 + 399 AP1 24 ASN OD1 O -0.55 15.999 0 + 400 AP1 24 ASN ND2 NH2 -0.62 14.007 0 + 401 AP1 24 ASN HD21 H 0.32 1.008 0 + 402 AP1 24 ASN HD22 H 0.3 1.008 0 + 403 AP1 24 ASN C C 0.51 12.011 0 + 404 AP1 24 ASN O O -0.51 15.999 0 + 405 AP1 25 ALA N NH1 -0.47 14.007 0 + 406 AP1 25 ALA HN H 0.31 1.008 0 + 407 AP1 25 ALA CA CT1 0.07 12.011 0 + 408 AP1 25 ALA HA HB1 0.09 1.008 0 + 409 AP1 25 ALA CB CT3 -0.27 12.011 0 + 410 AP1 25 ALA HB1 HA3 0.09 1.008 0 + 411 AP1 25 ALA HB2 HA3 0.09 1.008 0 + 412 AP1 25 ALA HB3 HA3 0.09 1.008 0 + 413 AP1 25 ALA C C 0.51 12.011 0 + 414 AP1 25 ALA O O -0.51 15.999 0 + 415 AP1 26 LYS N NH1 -0.47 14.007 0 + 416 AP1 26 LYS HN H 0.31 1.008 0 + 417 AP1 26 LYS CA CT1 0.07 12.011 0 + 418 AP1 26 LYS HA HB1 0.09 1.008 0 + 419 AP1 26 LYS CB CT2 -0.18 12.011 0 + 420 AP1 26 LYS HB1 HA2 0.09 1.008 0 + 421 AP1 26 LYS HB2 HA2 0.09 1.008 0 + 422 AP1 26 LYS CG CT2 -0.18 12.011 0 + 423 AP1 26 LYS HG1 HA2 0.09 1.008 0 + 424 AP1 26 LYS HG2 HA2 0.09 1.008 0 + 425 AP1 26 LYS CD CT2 -0.18 12.011 0 + 426 AP1 26 LYS HD1 HA2 0.09 1.008 0 + 427 AP1 26 LYS HD2 HA2 0.09 1.008 0 + 428 AP1 26 LYS CE CT2 0.21 12.011 0 + 429 AP1 26 LYS HE1 HA2 0.05 1.008 0 + 430 AP1 26 LYS HE2 HA2 0.05 1.008 0 + 431 AP1 26 LYS NZ NH3 -0.3 14.007 0 + 432 AP1 26 LYS HZ1 HC 0.33 1.008 0 + 433 AP1 26 LYS HZ2 HC 0.33 1.008 0 + 434 AP1 26 LYS HZ3 HC 0.33 1.008 0 + 435 AP1 26 LYS C C 0.51 12.011 0 + 436 AP1 26 LYS O O -0.51 15.999 0 + 437 AP1 27 ALA N NH1 -0.47 14.007 0 + 438 AP1 27 ALA HN H 0.31 1.008 0 + 439 AP1 27 ALA CA CT1 0.07 12.011 0 + 440 AP1 27 ALA HA HB1 0.09 1.008 0 + 441 AP1 27 ALA CB CT3 -0.27 12.011 0 + 442 AP1 27 ALA HB1 HA3 0.09 1.008 0 + 443 AP1 27 ALA HB2 HA3 0.09 1.008 0 + 444 AP1 27 ALA HB3 HA3 0.09 1.008 0 + 445 AP1 27 ALA C C 0.51 12.011 0 + 446 AP1 27 ALA O O -0.51 15.999 0 + 447 AP1 28 GLY N NH1 -0.47 14.007 0 + 448 AP1 28 GLY HN H 0.31 1.008 0 + 449 AP1 28 GLY CA CT2 -0.02 12.011 0 + 450 AP1 28 GLY HA1 HB2 0.09 1.008 0 + 451 AP1 28 GLY HA2 HB2 0.09 1.008 0 + 452 AP1 28 GLY C C 0.51 12.011 0 + 453 AP1 28 GLY O O -0.51 15.999 0 + 454 AP1 29 LEU N NH1 -0.47 14.007 0 + 455 AP1 29 LEU HN H 0.31 1.008 0 + 456 AP1 29 LEU CA CT1 0.07 12.011 0 + 457 AP1 29 LEU HA HB1 0.09 1.008 0 + 458 AP1 29 LEU CB CT2 -0.18 12.011 0 + 459 AP1 29 LEU HB1 HA2 0.09 1.008 0 + 460 AP1 29 LEU HB2 HA2 0.09 1.008 0 + 461 AP1 29 LEU CG CT1 -0.09 12.011 0 + 462 AP1 29 LEU HG HA1 0.09 1.008 0 + 463 AP1 29 LEU CD1 CT3 -0.27 12.011 0 + 464 AP1 29 LEU HD11 HA3 0.09 1.008 0 + 465 AP1 29 LEU HD12 HA3 0.09 1.008 0 + 466 AP1 29 LEU HD13 HA3 0.09 1.008 0 + 467 AP1 29 LEU CD2 CT3 -0.27 12.011 0 + 468 AP1 29 LEU HD21 HA3 0.09 1.008 0 + 469 AP1 29 LEU HD22 HA3 0.09 1.008 0 + 470 AP1 29 LEU HD23 HA3 0.09 1.008 0 + 471 AP1 29 LEU C C 0.51 12.011 0 + 472 AP1 29 LEU O O -0.51 15.999 0 + 473 AP1 30 CYS N NH1 -0.47 14.007 0 + 474 AP1 30 CYS HN H 0.31 1.008 0 + 475 AP1 30 CYS CA CT1 0.07 12.011 0 + 476 AP1 30 CYS HA HB1 0.09 1.008 0 + 477 AP1 30 CYS CB CT2 -0.1 12.011 0 + 478 AP1 30 CYS HB1 HA2 0.09 1.008 0 + 479 AP1 30 CYS HB2 HA2 0.09 1.008 0 + 480 AP1 30 CYS SG SM -0.08 32.06 0 + 481 AP1 30 CYS C C 0.51 12.011 0 + 482 AP1 30 CYS O O -0.51 15.999 0 + 483 AP1 31 GLN N NH1 -0.47 14.007 0 + 484 AP1 31 GLN HN H 0.31 1.008 0 + 485 AP1 31 GLN CA CT1 0.07 12.011 0 + 486 AP1 31 GLN HA HB1 0.09 1.008 0 + 487 AP1 31 GLN CB CT2 -0.18 12.011 0 + 488 AP1 31 GLN HB1 HA2 0.09 1.008 0 + 489 AP1 31 GLN HB2 HA2 0.09 1.008 0 + 490 AP1 31 GLN CG CT2 -0.18 12.011 0 + 491 AP1 31 GLN HG1 HA2 0.09 1.008 0 + 492 AP1 31 GLN HG2 HA2 0.09 1.008 0 + 493 AP1 31 GLN CD CC 0.55 12.011 0 + 494 AP1 31 GLN OE1 O -0.55 15.999 0 + 495 AP1 31 GLN NE2 NH2 -0.62 14.007 0 + 496 AP1 31 GLN HE21 H 0.32 1.008 0 + 497 AP1 31 GLN HE22 H 0.3 1.008 0 + 498 AP1 31 GLN C C 0.51 12.011 0 + 499 AP1 31 GLN O O -0.51 15.999 0 + 500 AP1 32 THR N NH1 -0.47 14.007 0 + 501 AP1 32 THR HN H 0.31 1.008 0 + 502 AP1 32 THR CA CT1 0.07 12.011 0 + 503 AP1 32 THR HA HB1 0.09 1.008 0 + 504 AP1 32 THR CB CT1 0.14 12.011 0 + 505 AP1 32 THR HB HA1 0.09 1.008 0 + 506 AP1 32 THR OG1 OH1 -0.66 15.999 0 + 507 AP1 32 THR HG1 H 0.43 1.008 0 + 508 AP1 32 THR CG2 CT3 -0.27 12.011 0 + 509 AP1 32 THR HG21 HA3 0.09 1.008 0 + 510 AP1 32 THR HG22 HA3 0.09 1.008 0 + 511 AP1 32 THR HG23 HA3 0.09 1.008 0 + 512 AP1 32 THR C C 0.51 12.011 0 + 513 AP1 32 THR O O -0.51 15.999 0 + 514 AP1 33 PHE N NH1 -0.47 14.007 0 + 515 AP1 33 PHE HN H 0.31 1.008 0 + 516 AP1 33 PHE CA CT1 0.07 12.011 0 + 517 AP1 33 PHE HA HB1 0.09 1.008 0 + 518 AP1 33 PHE CB CT2 -0.18 12.011 0 + 519 AP1 33 PHE HB1 HA2 0.09 1.008 0 + 520 AP1 33 PHE HB2 HA2 0.09 1.008 0 + 521 AP1 33 PHE CG CA 0 12.011 0 + 522 AP1 33 PHE CD1 CA -0.115 12.011 0 + 523 AP1 33 PHE HD1 HP 0.115 1.008 0 + 524 AP1 33 PHE CE1 CA -0.115 12.011 0 + 525 AP1 33 PHE HE1 HP 0.115 1.008 0 + 526 AP1 33 PHE CZ CA -0.115 12.011 0 + 527 AP1 33 PHE HZ HP 0.115 1.008 0 + 528 AP1 33 PHE CD2 CA -0.115 12.011 0 + 529 AP1 33 PHE HD2 HP 0.115 1.008 0 + 530 AP1 33 PHE CE2 CA -0.115 12.011 0 + 531 AP1 33 PHE HE2 HP 0.115 1.008 0 + 532 AP1 33 PHE C C 0.51 12.011 0 + 533 AP1 33 PHE O O -0.51 15.999 0 + 534 AP1 34 VAL N NH1 -0.47 14.007 0 + 535 AP1 34 VAL HN H 0.31 1.008 0 + 536 AP1 34 VAL CA CT1 0.07 12.011 0 + 537 AP1 34 VAL HA HB1 0.09 1.008 0 + 538 AP1 34 VAL CB CT1 -0.09 12.011 0 + 539 AP1 34 VAL HB HA1 0.09 1.008 0 + 540 AP1 34 VAL CG1 CT3 -0.27 12.011 0 + 541 AP1 34 VAL HG11 HA3 0.09 1.008 0 + 542 AP1 34 VAL HG12 HA3 0.09 1.008 0 + 543 AP1 34 VAL HG13 HA3 0.09 1.008 0 + 544 AP1 34 VAL CG2 CT3 -0.27 12.011 0 + 545 AP1 34 VAL HG21 HA3 0.09 1.008 0 + 546 AP1 34 VAL HG22 HA3 0.09 1.008 0 + 547 AP1 34 VAL HG23 HA3 0.09 1.008 0 + 548 AP1 34 VAL C C 0.51 12.011 0 + 549 AP1 34 VAL O O -0.51 15.999 0 + 550 AP1 35 TYR N NH1 -0.47 14.007 0 + 551 AP1 35 TYR HN H 0.31 1.008 0 + 552 AP1 35 TYR CA CT1 0.07 12.011 0 + 553 AP1 35 TYR HA HB1 0.09 1.008 0 + 554 AP1 35 TYR CB CT2 -0.18 12.011 0 + 555 AP1 35 TYR HB1 HA2 0.09 1.008 0 + 556 AP1 35 TYR HB2 HA2 0.09 1.008 0 + 557 AP1 35 TYR CG CA 0 12.011 0 + 558 AP1 35 TYR CD1 CA -0.115 12.011 0 + 559 AP1 35 TYR HD1 HP 0.115 1.008 0 + 560 AP1 35 TYR CE1 CA -0.115 12.011 0 + 561 AP1 35 TYR HE1 HP 0.115 1.008 0 + 562 AP1 35 TYR CZ CA 0.11 12.011 0 + 563 AP1 35 TYR OH OH1 -0.54 15.999 0 + 564 AP1 35 TYR HH H 0.43 1.008 0 + 565 AP1 35 TYR CD2 CA -0.115 12.011 0 + 566 AP1 35 TYR HD2 HP 0.115 1.008 0 + 567 AP1 35 TYR CE2 CA -0.115 12.011 0 + 568 AP1 35 TYR HE2 HP 0.115 1.008 0 + 569 AP1 35 TYR C C 0.51 12.011 0 + 570 AP1 35 TYR O O -0.51 15.999 0 + 571 AP1 36 GLY N NH1 -0.47 14.007 0 + 572 AP1 36 GLY HN H 0.31 1.008 0 + 573 AP1 36 GLY CA CT2 -0.02 12.011 0 + 574 AP1 36 GLY HA1 HB2 0.09 1.008 0 + 575 AP1 36 GLY HA2 HB2 0.09 1.008 0 + 576 AP1 36 GLY C C 0.51 12.011 0 + 577 AP1 36 GLY O O -0.51 15.999 0 + 578 AP1 37 GLY N NH1 -0.47 14.007 0 + 579 AP1 37 GLY HN H 0.31 1.008 0 + 580 AP1 37 GLY CA CT2 -0.02 12.011 0 + 581 AP1 37 GLY HA1 HB2 0.09 1.008 0 + 582 AP1 37 GLY HA2 HB2 0.09 1.008 0 + 583 AP1 37 GLY C C 0.51 12.011 0 + 584 AP1 37 GLY O O -0.51 15.999 0 + 585 AP1 38 CYS N NH1 -0.47 14.007 0 + 586 AP1 38 CYS HN H 0.31 1.008 0 + 587 AP1 38 CYS CA CT1 0.07 12.011 0 + 588 AP1 38 CYS HA HB1 0.09 1.008 0 + 589 AP1 38 CYS CB CT2 -0.1 12.011 0 + 590 AP1 38 CYS HB1 HA2 0.09 1.008 0 + 591 AP1 38 CYS HB2 HA2 0.09 1.008 0 + 592 AP1 38 CYS SG SM -0.08 32.06 0 + 593 AP1 38 CYS C C 0.51 12.011 0 + 594 AP1 38 CYS O O -0.51 15.999 0 + 595 AP1 39 ARG N NH1 -0.47 14.007 0 + 596 AP1 39 ARG HN H 0.31 1.008 0 + 597 AP1 39 ARG CA CT1 0.07 12.011 0 + 598 AP1 39 ARG HA HB1 0.09 1.008 0 + 599 AP1 39 ARG CB CT2 -0.18 12.011 0 + 600 AP1 39 ARG HB1 HA2 0.09 1.008 0 + 601 AP1 39 ARG HB2 HA2 0.09 1.008 0 + 602 AP1 39 ARG CG CT2 -0.18 12.011 0 + 603 AP1 39 ARG HG1 HA2 0.09 1.008 0 + 604 AP1 39 ARG HG2 HA2 0.09 1.008 0 + 605 AP1 39 ARG CD CT2 0.2 12.011 0 + 606 AP1 39 ARG HD1 HA2 0.09 1.008 0 + 607 AP1 39 ARG HD2 HA2 0.09 1.008 0 + 608 AP1 39 ARG NE NC2 -0.7 14.007 0 + 609 AP1 39 ARG HE HC 0.44 1.008 0 + 610 AP1 39 ARG CZ C 0.64 12.011 0 + 611 AP1 39 ARG NH1 NC2 -0.8 14.007 0 + 612 AP1 39 ARG HH11 HC 0.46 1.008 0 + 613 AP1 39 ARG HH12 HC 0.46 1.008 0 + 614 AP1 39 ARG NH2 NC2 -0.8 14.007 0 + 615 AP1 39 ARG HH21 HC 0.46 1.008 0 + 616 AP1 39 ARG HH22 HC 0.46 1.008 0 + 617 AP1 39 ARG C C 0.51 12.011 0 + 618 AP1 39 ARG O O -0.51 15.999 0 + 619 AP1 40 ALA N NH1 -0.47 14.007 0 + 620 AP1 40 ALA HN H 0.31 1.008 0 + 621 AP1 40 ALA CA CT1 0.07 12.011 0 + 622 AP1 40 ALA HA HB1 0.09 1.008 0 + 623 AP1 40 ALA CB CT3 -0.27 12.011 0 + 624 AP1 40 ALA HB1 HA3 0.09 1.008 0 + 625 AP1 40 ALA HB2 HA3 0.09 1.008 0 + 626 AP1 40 ALA HB3 HA3 0.09 1.008 0 + 627 AP1 40 ALA C C 0.51 12.011 0 + 628 AP1 40 ALA O O -0.51 15.999 0 + 629 AP1 41 LYS N NH1 -0.47 14.007 0 + 630 AP1 41 LYS HN H 0.31 1.008 0 + 631 AP1 41 LYS CA CT1 0.07 12.011 0 + 632 AP1 41 LYS HA HB1 0.09 1.008 0 + 633 AP1 41 LYS CB CT2 -0.18 12.011 0 + 634 AP1 41 LYS HB1 HA2 0.09 1.008 0 + 635 AP1 41 LYS HB2 HA2 0.09 1.008 0 + 636 AP1 41 LYS CG CT2 -0.18 12.011 0 + 637 AP1 41 LYS HG1 HA2 0.09 1.008 0 + 638 AP1 41 LYS HG2 HA2 0.09 1.008 0 + 639 AP1 41 LYS CD CT2 -0.18 12.011 0 + 640 AP1 41 LYS HD1 HA2 0.09 1.008 0 + 641 AP1 41 LYS HD2 HA2 0.09 1.008 0 + 642 AP1 41 LYS CE CT2 0.21 12.011 0 + 643 AP1 41 LYS HE1 HA2 0.05 1.008 0 + 644 AP1 41 LYS HE2 HA2 0.05 1.008 0 + 645 AP1 41 LYS NZ NH3 -0.3 14.007 0 + 646 AP1 41 LYS HZ1 HC 0.33 1.008 0 + 647 AP1 41 LYS HZ2 HC 0.33 1.008 0 + 648 AP1 41 LYS HZ3 HC 0.33 1.008 0 + 649 AP1 41 LYS C C 0.51 12.011 0 + 650 AP1 41 LYS O O -0.51 15.999 0 + 651 AP1 42 ARG N NH1 -0.47 14.007 0 + 652 AP1 42 ARG HN H 0.31 1.008 0 + 653 AP1 42 ARG CA CT1 0.07 12.011 0 + 654 AP1 42 ARG HA HB1 0.09 1.008 0 + 655 AP1 42 ARG CB CT2 -0.18 12.011 0 + 656 AP1 42 ARG HB1 HA2 0.09 1.008 0 + 657 AP1 42 ARG HB2 HA2 0.09 1.008 0 + 658 AP1 42 ARG CG CT2 -0.18 12.011 0 + 659 AP1 42 ARG HG1 HA2 0.09 1.008 0 + 660 AP1 42 ARG HG2 HA2 0.09 1.008 0 + 661 AP1 42 ARG CD CT2 0.2 12.011 0 + 662 AP1 42 ARG HD1 HA2 0.09 1.008 0 + 663 AP1 42 ARG HD2 HA2 0.09 1.008 0 + 664 AP1 42 ARG NE NC2 -0.7 14.007 0 + 665 AP1 42 ARG HE HC 0.44 1.008 0 + 666 AP1 42 ARG CZ C 0.64 12.011 0 + 667 AP1 42 ARG NH1 NC2 -0.8 14.007 0 + 668 AP1 42 ARG HH11 HC 0.46 1.008 0 + 669 AP1 42 ARG HH12 HC 0.46 1.008 0 + 670 AP1 42 ARG NH2 NC2 -0.8 14.007 0 + 671 AP1 42 ARG HH21 HC 0.46 1.008 0 + 672 AP1 42 ARG HH22 HC 0.46 1.008 0 + 673 AP1 42 ARG C C 0.51 12.011 0 + 674 AP1 42 ARG O O -0.51 15.999 0 + 675 AP1 43 ASN N NH1 -0.47 14.007 0 + 676 AP1 43 ASN HN H 0.31 1.008 0 + 677 AP1 43 ASN CA CT1 0.07 12.011 0 + 678 AP1 43 ASN HA HB1 0.09 1.008 0 + 679 AP1 43 ASN CB CT2 -0.18 12.011 0 + 680 AP1 43 ASN HB1 HA2 0.09 1.008 0 + 681 AP1 43 ASN HB2 HA2 0.09 1.008 0 + 682 AP1 43 ASN CG CC 0.55 12.011 0 + 683 AP1 43 ASN OD1 O -0.55 15.999 0 + 684 AP1 43 ASN ND2 NH2 -0.62 14.007 0 + 685 AP1 43 ASN HD21 H 0.32 1.008 0 + 686 AP1 43 ASN HD22 H 0.3 1.008 0 + 687 AP1 43 ASN C C 0.51 12.011 0 + 688 AP1 43 ASN O O -0.51 15.999 0 + 689 AP1 44 ASN N NH1 -0.47 14.007 0 + 690 AP1 44 ASN HN H 0.31 1.008 0 + 691 AP1 44 ASN CA CT1 0.07 12.011 0 + 692 AP1 44 ASN HA HB1 0.09 1.008 0 + 693 AP1 44 ASN CB CT2 -0.18 12.011 0 + 694 AP1 44 ASN HB1 HA2 0.09 1.008 0 + 695 AP1 44 ASN HB2 HA2 0.09 1.008 0 + 696 AP1 44 ASN CG CC 0.55 12.011 0 + 697 AP1 44 ASN OD1 O -0.55 15.999 0 + 698 AP1 44 ASN ND2 NH2 -0.62 14.007 0 + 699 AP1 44 ASN HD21 H 0.32 1.008 0 + 700 AP1 44 ASN HD22 H 0.3 1.008 0 + 701 AP1 44 ASN C C 0.51 12.011 0 + 702 AP1 44 ASN O O -0.51 15.999 0 + 703 AP1 45 PHE N NH1 -0.47 14.007 0 + 704 AP1 45 PHE HN H 0.31 1.008 0 + 705 AP1 45 PHE CA CT1 0.07 12.011 0 + 706 AP1 45 PHE HA HB1 0.09 1.008 0 + 707 AP1 45 PHE CB CT2 -0.18 12.011 0 + 708 AP1 45 PHE HB1 HA2 0.09 1.008 0 + 709 AP1 45 PHE HB2 HA2 0.09 1.008 0 + 710 AP1 45 PHE CG CA 0 12.011 0 + 711 AP1 45 PHE CD1 CA -0.115 12.011 0 + 712 AP1 45 PHE HD1 HP 0.115 1.008 0 + 713 AP1 45 PHE CE1 CA -0.115 12.011 0 + 714 AP1 45 PHE HE1 HP 0.115 1.008 0 + 715 AP1 45 PHE CZ CA -0.115 12.011 0 + 716 AP1 45 PHE HZ HP 0.115 1.008 0 + 717 AP1 45 PHE CD2 CA -0.115 12.011 0 + 718 AP1 45 PHE HD2 HP 0.115 1.008 0 + 719 AP1 45 PHE CE2 CA -0.115 12.011 0 + 720 AP1 45 PHE HE2 HP 0.115 1.008 0 + 721 AP1 45 PHE C C 0.51 12.011 0 + 722 AP1 45 PHE O O -0.51 15.999 0 + 723 AP1 46 LYS N NH1 -0.47 14.007 0 + 724 AP1 46 LYS HN H 0.31 1.008 0 + 725 AP1 46 LYS CA CT1 0.07 12.011 0 + 726 AP1 46 LYS HA HB1 0.09 1.008 0 + 727 AP1 46 LYS CB CT2 -0.18 12.011 0 + 728 AP1 46 LYS HB1 HA2 0.09 1.008 0 + 729 AP1 46 LYS HB2 HA2 0.09 1.008 0 + 730 AP1 46 LYS CG CT2 -0.18 12.011 0 + 731 AP1 46 LYS HG1 HA2 0.09 1.008 0 + 732 AP1 46 LYS HG2 HA2 0.09 1.008 0 + 733 AP1 46 LYS CD CT2 -0.18 12.011 0 + 734 AP1 46 LYS HD1 HA2 0.09 1.008 0 + 735 AP1 46 LYS HD2 HA2 0.09 1.008 0 + 736 AP1 46 LYS CE CT2 0.21 12.011 0 + 737 AP1 46 LYS HE1 HA2 0.05 1.008 0 + 738 AP1 46 LYS HE2 HA2 0.05 1.008 0 + 739 AP1 46 LYS NZ NH3 -0.3 14.007 0 + 740 AP1 46 LYS HZ1 HC 0.33 1.008 0 + 741 AP1 46 LYS HZ2 HC 0.33 1.008 0 + 742 AP1 46 LYS HZ3 HC 0.33 1.008 0 + 743 AP1 46 LYS C C 0.51 12.011 0 + 744 AP1 46 LYS O O -0.51 15.999 0 + 745 AP1 47 SER N NH1 -0.47 14.007 0 + 746 AP1 47 SER HN H 0.31 1.008 0 + 747 AP1 47 SER CA CT1 0.07 12.011 0 + 748 AP1 47 SER HA HB1 0.09 1.008 0 + 749 AP1 47 SER CB CT2 0.05 12.011 0 + 750 AP1 47 SER HB1 HA2 0.09 1.008 0 + 751 AP1 47 SER HB2 HA2 0.09 1.008 0 + 752 AP1 47 SER OG OH1 -0.66 15.999 0 + 753 AP1 47 SER HG1 H 0.43 1.008 0 + 754 AP1 47 SER C C 0.51 12.011 0 + 755 AP1 47 SER O O -0.51 15.999 0 + 756 AP1 48 ALA N NH1 -0.47 14.007 0 + 757 AP1 48 ALA HN H 0.31 1.008 0 + 758 AP1 48 ALA CA CT1 0.07 12.011 0 + 759 AP1 48 ALA HA HB1 0.09 1.008 0 + 760 AP1 48 ALA CB CT3 -0.27 12.011 0 + 761 AP1 48 ALA HB1 HA3 0.09 1.008 0 + 762 AP1 48 ALA HB2 HA3 0.09 1.008 0 + 763 AP1 48 ALA HB3 HA3 0.09 1.008 0 + 764 AP1 48 ALA C C 0.51 12.011 0 + 765 AP1 48 ALA O O -0.51 15.999 0 + 766 AP1 49 GLU N NH1 -0.47 14.007 0 + 767 AP1 49 GLU HN H 0.31 1.008 0 + 768 AP1 49 GLU CA CT1 0.07 12.011 0 + 769 AP1 49 GLU HA HB1 0.09 1.008 0 + 770 AP1 49 GLU CB CT2A -0.18 12.011 0 + 771 AP1 49 GLU HB1 HA2 0.09 1.008 0 + 772 AP1 49 GLU HB2 HA2 0.09 1.008 0 + 773 AP1 49 GLU CG CT2 -0.28 12.011 0 + 774 AP1 49 GLU HG1 HA2 0.09 1.008 0 + 775 AP1 49 GLU HG2 HA2 0.09 1.008 0 + 776 AP1 49 GLU CD CC 0.62 12.011 0 + 777 AP1 49 GLU OE1 OC -0.76 15.999 0 + 778 AP1 49 GLU OE2 OC -0.76 15.999 0 + 779 AP1 49 GLU C C 0.51 12.011 0 + 780 AP1 49 GLU O O -0.51 15.999 0 + 781 AP1 50 ASP N NH1 -0.47 14.007 0 + 782 AP1 50 ASP HN H 0.31 1.008 0 + 783 AP1 50 ASP CA CT1 0.07 12.011 0 + 784 AP1 50 ASP HA HB1 0.09 1.008 0 + 785 AP1 50 ASP CB CT2A -0.28 12.011 0 + 786 AP1 50 ASP HB1 HA2 0.09 1.008 0 + 787 AP1 50 ASP HB2 HA2 0.09 1.008 0 + 788 AP1 50 ASP CG CC 0.62 12.011 0 + 789 AP1 50 ASP OD1 OC -0.76 15.999 0 + 790 AP1 50 ASP OD2 OC -0.76 15.999 0 + 791 AP1 50 ASP C C 0.51 12.011 0 + 792 AP1 50 ASP O O -0.51 15.999 0 + 793 AP1 51 CYS N NH1 -0.47 14.007 0 + 794 AP1 51 CYS HN H 0.31 1.008 0 + 795 AP1 51 CYS CA CT1 0.07 12.011 0 + 796 AP1 51 CYS HA HB1 0.09 1.008 0 + 797 AP1 51 CYS CB CT2 -0.1 12.011 0 + 798 AP1 51 CYS HB1 HA2 0.09 1.008 0 + 799 AP1 51 CYS HB2 HA2 0.09 1.008 0 + 800 AP1 51 CYS SG SM -0.08 32.06 0 + 801 AP1 51 CYS C C 0.51 12.011 0 + 802 AP1 51 CYS O O -0.51 15.999 0 + 803 AP1 52 MET N NH1 -0.47 14.007 0 + 804 AP1 52 MET HN H 0.31 1.008 0 + 805 AP1 52 MET CA CT1 0.07 12.011 0 + 806 AP1 52 MET HA HB1 0.09 1.008 0 + 807 AP1 52 MET CB CT2 -0.18 12.011 0 + 808 AP1 52 MET HB1 HA2 0.09 1.008 0 + 809 AP1 52 MET HB2 HA2 0.09 1.008 0 + 810 AP1 52 MET CG CT2 -0.14 12.011 0 + 811 AP1 52 MET HG1 HA2 0.09 1.008 0 + 812 AP1 52 MET HG2 HA2 0.09 1.008 0 + 813 AP1 52 MET SD S -0.09 32.06 0 + 814 AP1 52 MET CE CT3 -0.22 12.011 0 + 815 AP1 52 MET HE1 HA3 0.09 1.008 0 + 816 AP1 52 MET HE2 HA3 0.09 1.008 0 + 817 AP1 52 MET HE3 HA3 0.09 1.008 0 + 818 AP1 52 MET C C 0.51 12.011 0 + 819 AP1 52 MET O O -0.51 15.999 0 + 820 AP1 53 ARG N NH1 -0.47 14.007 0 + 821 AP1 53 ARG HN H 0.31 1.008 0 + 822 AP1 53 ARG CA CT1 0.07 12.011 0 + 823 AP1 53 ARG HA HB1 0.09 1.008 0 + 824 AP1 53 ARG CB CT2 -0.18 12.011 0 + 825 AP1 53 ARG HB1 HA2 0.09 1.008 0 + 826 AP1 53 ARG HB2 HA2 0.09 1.008 0 + 827 AP1 53 ARG CG CT2 -0.18 12.011 0 + 828 AP1 53 ARG HG1 HA2 0.09 1.008 0 + 829 AP1 53 ARG HG2 HA2 0.09 1.008 0 + 830 AP1 53 ARG CD CT2 0.2 12.011 0 + 831 AP1 53 ARG HD1 HA2 0.09 1.008 0 + 832 AP1 53 ARG HD2 HA2 0.09 1.008 0 + 833 AP1 53 ARG NE NC2 -0.7 14.007 0 + 834 AP1 53 ARG HE HC 0.44 1.008 0 + 835 AP1 53 ARG CZ C 0.64 12.011 0 + 836 AP1 53 ARG NH1 NC2 -0.8 14.007 0 + 837 AP1 53 ARG HH11 HC 0.46 1.008 0 + 838 AP1 53 ARG HH12 HC 0.46 1.008 0 + 839 AP1 53 ARG NH2 NC2 -0.8 14.007 0 + 840 AP1 53 ARG HH21 HC 0.46 1.008 0 + 841 AP1 53 ARG HH22 HC 0.46 1.008 0 + 842 AP1 53 ARG C C 0.51 12.011 0 + 843 AP1 53 ARG O O -0.51 15.999 0 + 844 AP1 54 THR N NH1 -0.47 14.007 0 + 845 AP1 54 THR HN H 0.31 1.008 0 + 846 AP1 54 THR CA CT1 0.07 12.011 0 + 847 AP1 54 THR HA HB1 0.09 1.008 0 + 848 AP1 54 THR CB CT1 0.14 12.011 0 + 849 AP1 54 THR HB HA1 0.09 1.008 0 + 850 AP1 54 THR OG1 OH1 -0.66 15.999 0 + 851 AP1 54 THR HG1 H 0.43 1.008 0 + 852 AP1 54 THR CG2 CT3 -0.27 12.011 0 + 853 AP1 54 THR HG21 HA3 0.09 1.008 0 + 854 AP1 54 THR HG22 HA3 0.09 1.008 0 + 855 AP1 54 THR HG23 HA3 0.09 1.008 0 + 856 AP1 54 THR C C 0.51 12.011 0 + 857 AP1 54 THR O O -0.51 15.999 0 + 858 AP1 55 CYS N NH1 -0.47 14.007 0 + 859 AP1 55 CYS HN H 0.31 1.008 0 + 860 AP1 55 CYS CA CT1 0.07 12.011 0 + 861 AP1 55 CYS HA HB1 0.09 1.008 0 + 862 AP1 55 CYS CB CT2 -0.1 12.011 0 + 863 AP1 55 CYS HB1 HA2 0.09 1.008 0 + 864 AP1 55 CYS HB2 HA2 0.09 1.008 0 + 865 AP1 55 CYS SG SM -0.08 32.06 0 + 866 AP1 55 CYS C C 0.51 12.011 0 + 867 AP1 55 CYS O O -0.51 15.999 0 + 868 AP1 56 GLY N NH1 -0.47 14.007 0 + 869 AP1 56 GLY HN H 0.31 1.008 0 + 870 AP1 56 GLY CA CT2 -0.02 12.011 0 + 871 AP1 56 GLY HA1 HB2 0.09 1.008 0 + 872 AP1 56 GLY HA2 HB2 0.09 1.008 0 + 873 AP1 56 GLY C C 0.51 12.011 0 + 874 AP1 56 GLY O O -0.51 15.999 0 + 875 AP1 57 GLY N NH1 -0.47 14.007 0 + 876 AP1 57 GLY HN H 0.31 1.008 0 + 877 AP1 57 GLY CA CT2 -0.02 12.011 0 + 878 AP1 57 GLY HA1 HB2 0.09 1.008 0 + 879 AP1 57 GLY HA2 HB2 0.09 1.008 0 + 880 AP1 57 GLY C C 0.51 12.011 0 + 881 AP1 57 GLY O O -0.51 15.999 0 + 882 AP1 58 ALA N NH1 -0.47 14.007 0 + 883 AP1 58 ALA HN H 0.31 1.008 0 + 884 AP1 58 ALA CA CT1 0.07 12.011 0 + 885 AP1 58 ALA HA HB1 0.09 1.008 0 + 886 AP1 58 ALA CB CT3 -0.27 12.011 0 + 887 AP1 58 ALA HB1 HA3 0.09 1.008 0 + 888 AP1 58 ALA HB2 HA3 0.09 1.008 0 + 889 AP1 58 ALA HB3 HA3 0.09 1.008 0 + 890 AP1 58 ALA C CC 0.34 12.011 0 + 891 AP1 58 ALA OT1 OC -0.67 15.999 0 + 892 AP1 58 ALA OT2 OC -0.67 15.999 0 + 893 WT1 1 TIP3 OH2 OT -0.834 15.9994 0 + 894 WT1 1 TIP3 H1 HT 0.417 1.008 0 + 895 WT1 1 TIP3 H2 HT 0.417 1.008 0 + 896 WT1 2 TIP3 OH2 OT -0.834 15.9994 0 + 897 WT1 2 TIP3 H1 HT 0.417 1.008 0 + 898 WT1 2 TIP3 H2 HT 0.417 1.008 0 + 899 WT1 3 TIP3 OH2 OT -0.834 15.9994 0 + 900 WT1 3 TIP3 H1 HT 0.417 1.008 0 + 901 WT1 3 TIP3 H2 HT 0.417 1.008 0 + 902 WT1 4 TIP3 OH2 OT -0.834 15.9994 0 + 903 WT1 4 TIP3 H1 HT 0.417 1.008 0 + 904 WT1 4 TIP3 H2 HT 0.417 1.008 0 + 905 WT1 5 TIP3 OH2 OT -0.834 15.9994 0 + 906 WT1 5 TIP3 H1 HT 0.417 1.008 0 + 907 WT1 5 TIP3 H2 HT 0.417 1.008 0 + 908 WT1 6 TIP3 OH2 OT -0.834 15.9994 0 + 909 WT1 6 TIP3 H1 HT 0.417 1.008 0 + 910 WT1 6 TIP3 H2 HT 0.417 1.008 0 + 911 WT1 7 TIP3 OH2 OT -0.834 15.9994 0 + 912 WT1 7 TIP3 H1 HT 0.417 1.008 0 + 913 WT1 7 TIP3 H2 HT 0.417 1.008 0 + 914 WT1 8 TIP3 OH2 OT -0.834 15.9994 0 + 915 WT1 8 TIP3 H1 HT 0.417 1.008 0 + 916 WT1 8 TIP3 H2 HT 0.417 1.008 0 + 917 WT1 9 TIP3 OH2 OT -0.834 15.9994 0 + 918 WT1 9 TIP3 H1 HT 0.417 1.008 0 + 919 WT1 9 TIP3 H2 HT 0.417 1.008 0 + 920 WT1 10 TIP3 OH2 OT -0.834 15.9994 0 + 921 WT1 10 TIP3 H1 HT 0.417 1.008 0 + 922 WT1 10 TIP3 H2 HT 0.417 1.008 0 + 923 WT1 11 TIP3 OH2 OT -0.834 15.9994 0 + 924 WT1 11 TIP3 H1 HT 0.417 1.008 0 + 925 WT1 11 TIP3 H2 HT 0.417 1.008 0 + 926 WT1 12 TIP3 OH2 OT -0.834 15.9994 0 + 927 WT1 12 TIP3 H1 HT 0.417 1.008 0 + 928 WT1 12 TIP3 H2 HT 0.417 1.008 0 + 929 WT1 13 TIP3 OH2 OT -0.834 15.9994 0 + 930 WT1 13 TIP3 H1 HT 0.417 1.008 0 + 931 WT1 13 TIP3 H2 HT 0.417 1.008 0 + 932 WT1 14 TIP3 OH2 OT -0.834 15.9994 0 + 933 WT1 14 TIP3 H1 HT 0.417 1.008 0 + 934 WT1 14 TIP3 H2 HT 0.417 1.008 0 + 935 WT1 15 TIP3 OH2 OT -0.834 15.9994 0 + 936 WT1 15 TIP3 H1 HT 0.417 1.008 0 + 937 WT1 15 TIP3 H2 HT 0.417 1.008 0 + 938 WT1 16 TIP3 OH2 OT -0.834 15.9994 0 + 939 WT1 16 TIP3 H1 HT 0.417 1.008 0 + 940 WT1 16 TIP3 H2 HT 0.417 1.008 0 + 941 WT1 17 TIP3 OH2 OT -0.834 15.9994 0 + 942 WT1 17 TIP3 H1 HT 0.417 1.008 0 + 943 WT1 17 TIP3 H2 HT 0.417 1.008 0 + 944 WT1 18 TIP3 OH2 OT -0.834 15.9994 0 + 945 WT1 18 TIP3 H1 HT 0.417 1.008 0 + 946 WT1 18 TIP3 H2 HT 0.417 1.008 0 + 947 WT1 19 TIP3 OH2 OT -0.834 15.9994 0 + 948 WT1 19 TIP3 H1 HT 0.417 1.008 0 + 949 WT1 19 TIP3 H2 HT 0.417 1.008 0 + 950 WT1 20 TIP3 OH2 OT -0.834 15.9994 0 + 951 WT1 20 TIP3 H1 HT 0.417 1.008 0 + 952 WT1 20 TIP3 H2 HT 0.417 1.008 0 + 953 WT1 21 TIP3 OH2 OT -0.834 15.9994 0 + 954 WT1 21 TIP3 H1 HT 0.417 1.008 0 + 955 WT1 21 TIP3 H2 HT 0.417 1.008 0 + 956 WT1 22 TIP3 OH2 OT -0.834 15.9994 0 + 957 WT1 22 TIP3 H1 HT 0.417 1.008 0 + 958 WT1 22 TIP3 H2 HT 0.417 1.008 0 + 959 WT1 23 TIP3 OH2 OT -0.834 15.9994 0 + 960 WT1 23 TIP3 H1 HT 0.417 1.008 0 + 961 WT1 23 TIP3 H2 HT 0.417 1.008 0 + 962 WT1 24 TIP3 OH2 OT -0.834 15.9994 0 + 963 WT1 24 TIP3 H1 HT 0.417 1.008 0 + 964 WT1 24 TIP3 H2 HT 0.417 1.008 0 + 965 WT1 25 TIP3 OH2 OT -0.834 15.9994 0 + 966 WT1 25 TIP3 H1 HT 0.417 1.008 0 + 967 WT1 25 TIP3 H2 HT 0.417 1.008 0 + 968 WT1 26 TIP3 OH2 OT -0.834 15.9994 0 + 969 WT1 26 TIP3 H1 HT 0.417 1.008 0 + 970 WT1 26 TIP3 H2 HT 0.417 1.008 0 + 971 WT1 27 TIP3 OH2 OT -0.834 15.9994 0 + 972 WT1 27 TIP3 H1 HT 0.417 1.008 0 + 973 WT1 27 TIP3 H2 HT 0.417 1.008 0 + 974 WT1 28 TIP3 OH2 OT -0.834 15.9994 0 + 975 WT1 28 TIP3 H1 HT 0.417 1.008 0 + 976 WT1 28 TIP3 H2 HT 0.417 1.008 0 + 977 WT1 29 TIP3 OH2 OT -0.834 15.9994 0 + 978 WT1 29 TIP3 H1 HT 0.417 1.008 0 + 979 WT1 29 TIP3 H2 HT 0.417 1.008 0 + 980 WT1 30 TIP3 OH2 OT -0.834 15.9994 0 + 981 WT1 30 TIP3 H1 HT 0.417 1.008 0 + 982 WT1 30 TIP3 H2 HT 0.417 1.008 0 + 983 WT1 31 TIP3 OH2 OT -0.834 15.9994 0 + 984 WT1 31 TIP3 H1 HT 0.417 1.008 0 + 985 WT1 31 TIP3 H2 HT 0.417 1.008 0 + 986 WT1 32 TIP3 OH2 OT -0.834 15.9994 0 + 987 WT1 32 TIP3 H1 HT 0.417 1.008 0 + 988 WT1 32 TIP3 H2 HT 0.417 1.008 0 + 989 WT1 33 TIP3 OH2 OT -0.834 15.9994 0 + 990 WT1 33 TIP3 H1 HT 0.417 1.008 0 + 991 WT1 33 TIP3 H2 HT 0.417 1.008 0 + 992 WT1 34 TIP3 OH2 OT -0.834 15.9994 0 + 993 WT1 34 TIP3 H1 HT 0.417 1.008 0 + 994 WT1 34 TIP3 H2 HT 0.417 1.008 0 + 995 WT1 35 TIP3 OH2 OT -0.834 15.9994 0 + 996 WT1 35 TIP3 H1 HT 0.417 1.008 0 + 997 WT1 35 TIP3 H2 HT 0.417 1.008 0 + 998 WT1 38 TIP3 OH2 OT -0.834 15.9994 0 + 999 WT1 38 TIP3 H1 HT 0.417 1.008 0 + 1000 WT1 38 TIP3 H2 HT 0.417 1.008 0 + 1001 WT1 39 TIP3 OH2 OT -0.834 15.9994 0 + 1002 WT1 39 TIP3 H1 HT 0.417 1.008 0 + 1003 WT1 39 TIP3 H2 HT 0.417 1.008 0 + 1004 WT1 40 TIP3 OH2 OT -0.834 15.9994 0 + 1005 WT1 40 TIP3 H1 HT 0.417 1.008 0 + 1006 WT1 40 TIP3 H2 HT 0.417 1.008 0 + 1007 WT1 41 TIP3 OH2 OT -0.834 15.9994 0 + 1008 WT1 41 TIP3 H1 HT 0.417 1.008 0 + 1009 WT1 41 TIP3 H2 HT 0.417 1.008 0 + 1010 WT1 42 TIP3 OH2 OT -0.834 15.9994 0 + 1011 WT1 42 TIP3 H1 HT 0.417 1.008 0 + 1012 WT1 42 TIP3 H2 HT 0.417 1.008 0 + 1013 WT1 43 TIP3 OH2 OT -0.834 15.9994 0 + 1014 WT1 43 TIP3 H1 HT 0.417 1.008 0 + 1015 WT1 43 TIP3 H2 HT 0.417 1.008 0 + 1016 WT1 44 TIP3 OH2 OT -0.834 15.9994 0 + 1017 WT1 44 TIP3 H1 HT 0.417 1.008 0 + 1018 WT1 44 TIP3 H2 HT 0.417 1.008 0 + 1019 WT1 45 TIP3 OH2 OT -0.834 15.9994 0 + 1020 WT1 45 TIP3 H1 HT 0.417 1.008 0 + 1021 WT1 45 TIP3 H2 HT 0.417 1.008 0 + 1022 WT1 46 TIP3 OH2 OT -0.834 15.9994 0 + 1023 WT1 46 TIP3 H1 HT 0.417 1.008 0 + 1024 WT1 46 TIP3 H2 HT 0.417 1.008 0 + 1025 WT1 47 TIP3 OH2 OT -0.834 15.9994 0 + 1026 WT1 47 TIP3 H1 HT 0.417 1.008 0 + 1027 WT1 47 TIP3 H2 HT 0.417 1.008 0 + 1028 WT1 48 TIP3 OH2 OT -0.834 15.9994 0 + 1029 WT1 48 TIP3 H1 HT 0.417 1.008 0 + 1030 WT1 48 TIP3 H2 HT 0.417 1.008 0 + 1031 WT1 49 TIP3 OH2 OT -0.834 15.9994 0 + 1032 WT1 49 TIP3 H1 HT 0.417 1.008 0 + 1033 WT1 49 TIP3 H2 HT 0.417 1.008 0 + 1034 WT1 50 TIP3 OH2 OT -0.834 15.9994 0 + 1035 WT1 50 TIP3 H1 HT 0.417 1.008 0 + 1036 WT1 50 TIP3 H2 HT 0.417 1.008 0 + 1037 WT1 51 TIP3 OH2 OT -0.834 15.9994 0 + 1038 WT1 51 TIP3 H1 HT 0.417 1.008 0 + 1039 WT1 51 TIP3 H2 HT 0.417 1.008 0 + 1040 WT1 52 TIP3 OH2 OT -0.834 15.9994 0 + 1041 WT1 52 TIP3 H1 HT 0.417 1.008 0 + 1042 WT1 52 TIP3 H2 HT 0.417 1.008 0 + 1043 WT1 53 TIP3 OH2 OT -0.834 15.9994 0 + 1044 WT1 53 TIP3 H1 HT 0.417 1.008 0 + 1045 WT1 53 TIP3 H2 HT 0.417 1.008 0 + 1046 WT1 54 TIP3 OH2 OT -0.834 15.9994 0 + 1047 WT1 54 TIP3 H1 HT 0.417 1.008 0 + 1048 WT1 54 TIP3 H2 HT 0.417 1.008 0 + 1049 WT1 55 TIP3 OH2 OT -0.834 15.9994 0 + 1050 WT1 55 TIP3 H1 HT 0.417 1.008 0 + 1051 WT1 55 TIP3 H2 HT 0.417 1.008 0 + 1052 WT1 56 TIP3 OH2 OT -0.834 15.9994 0 + 1053 WT1 56 TIP3 H1 HT 0.417 1.008 0 + 1054 WT1 56 TIP3 H2 HT 0.417 1.008 0 + 1055 WT1 57 TIP3 OH2 OT -0.834 15.9994 0 + 1056 WT1 57 TIP3 H1 HT 0.417 1.008 0 + 1057 WT1 57 TIP3 H2 HT 0.417 1.008 0 + 1058 WT1 58 TIP3 OH2 OT -0.834 15.9994 0 + 1059 WT1 58 TIP3 H1 HT 0.417 1.008 0 + 1060 WT1 58 TIP3 H2 HT 0.417 1.008 0 + 1061 WT1 59 TIP3 OH2 OT -0.834 15.9994 0 + 1062 WT1 59 TIP3 H1 HT 0.417 1.008 0 + 1063 WT1 59 TIP3 H2 HT 0.417 1.008 0 + 1064 WT1 60 TIP3 OH2 OT -0.834 15.9994 0 + 1065 WT1 60 TIP3 H1 HT 0.417 1.008 0 + 1066 WT1 60 TIP3 H2 HT 0.417 1.008 0 + 1067 WT1 61 TIP3 OH2 OT -0.834 15.9994 0 + 1068 WT1 61 TIP3 H1 HT 0.417 1.008 0 + 1069 WT1 61 TIP3 H2 HT 0.417 1.008 0 + 1070 WT1 62 TIP3 OH2 OT -0.834 15.9994 0 + 1071 WT1 62 TIP3 H1 HT 0.417 1.008 0 + 1072 WT1 62 TIP3 H2 HT 0.417 1.008 0 + 1073 WT1 63 TIP3 OH2 OT -0.834 15.9994 0 + 1074 WT1 63 TIP3 H1 HT 0.417 1.008 0 + 1075 WT1 63 TIP3 H2 HT 0.417 1.008 0 + 1076 WT1 64 TIP3 OH2 OT -0.834 15.9994 0 + 1077 WT1 64 TIP3 H1 HT 0.417 1.008 0 + 1078 WT1 64 TIP3 H2 HT 0.417 1.008 0 + 1079 WT1 65 TIP3 OH2 OT -0.834 15.9994 0 + 1080 WT1 65 TIP3 H1 HT 0.417 1.008 0 + 1081 WT1 65 TIP3 H2 HT 0.417 1.008 0 + 1082 WT1 66 TIP3 OH2 OT -0.834 15.9994 0 + 1083 WT1 66 TIP3 H1 HT 0.417 1.008 0 + 1084 WT1 66 TIP3 H2 HT 0.417 1.008 0 + 1085 WT1 67 TIP3 OH2 OT -0.834 15.9994 0 + 1086 WT1 67 TIP3 H1 HT 0.417 1.008 0 + 1087 WT1 67 TIP3 H2 HT 0.417 1.008 0 + 1088 WT1 68 TIP3 OH2 OT -0.834 15.9994 0 + 1089 WT1 68 TIP3 H1 HT 0.417 1.008 0 + 1090 WT1 68 TIP3 H2 HT 0.417 1.008 0 + 1091 WT1 69 TIP3 OH2 OT -0.834 15.9994 0 + 1092 WT1 69 TIP3 H1 HT 0.417 1.008 0 + 1093 WT1 69 TIP3 H2 HT 0.417 1.008 0 + 1094 WT1 70 TIP3 OH2 OT -0.834 15.9994 0 + 1095 WT1 70 TIP3 H1 HT 0.417 1.008 0 + 1096 WT1 70 TIP3 H2 HT 0.417 1.008 0 + 1097 WT1 71 TIP3 OH2 OT -0.834 15.9994 0 + 1098 WT1 71 TIP3 H1 HT 0.417 1.008 0 + 1099 WT1 71 TIP3 H2 HT 0.417 1.008 0 + 1100 WT1 72 TIP3 OH2 OT -0.834 15.9994 0 + 1101 WT1 72 TIP3 H1 HT 0.417 1.008 0 + 1102 WT1 72 TIP3 H2 HT 0.417 1.008 0 + 1103 WT1 73 TIP3 OH2 OT -0.834 15.9994 0 + 1104 WT1 73 TIP3 H1 HT 0.417 1.008 0 + 1105 WT1 73 TIP3 H2 HT 0.417 1.008 0 + 1106 WT1 74 TIP3 OH2 OT -0.834 15.9994 0 + 1107 WT1 74 TIP3 H1 HT 0.417 1.008 0 + 1108 WT1 74 TIP3 H2 HT 0.417 1.008 0 + 1109 WT1 75 TIP3 OH2 OT -0.834 15.9994 0 + 1110 WT1 75 TIP3 H1 HT 0.417 1.008 0 + 1111 WT1 75 TIP3 H2 HT 0.417 1.008 0 + 1112 WT1 76 TIP3 OH2 OT -0.834 15.9994 0 + 1113 WT1 76 TIP3 H1 HT 0.417 1.008 0 + 1114 WT1 76 TIP3 H2 HT 0.417 1.008 0 + 1115 WT1 77 TIP3 OH2 OT -0.834 15.9994 0 + 1116 WT1 77 TIP3 H1 HT 0.417 1.008 0 + 1117 WT1 77 TIP3 H2 HT 0.417 1.008 0 + 1118 WT1 78 TIP3 OH2 OT -0.834 15.9994 0 + 1119 WT1 78 TIP3 H1 HT 0.417 1.008 0 + 1120 WT1 78 TIP3 H2 HT 0.417 1.008 0 + 1121 WT1 79 TIP3 OH2 OT -0.834 15.9994 0 + 1122 WT1 79 TIP3 H1 HT 0.417 1.008 0 + 1123 WT1 79 TIP3 H2 HT 0.417 1.008 0 + 1124 WT1 80 TIP3 OH2 OT -0.834 15.9994 0 + 1125 WT1 80 TIP3 H1 HT 0.417 1.008 0 + 1126 WT1 80 TIP3 H2 HT 0.417 1.008 0 + 1127 WT1 81 TIP3 OH2 OT -0.834 15.9994 0 + 1128 WT1 81 TIP3 H1 HT 0.417 1.008 0 + 1129 WT1 81 TIP3 H2 HT 0.417 1.008 0 + 1130 WT1 82 TIP3 OH2 OT -0.834 15.9994 0 + 1131 WT1 82 TIP3 H1 HT 0.417 1.008 0 + 1132 WT1 82 TIP3 H2 HT 0.417 1.008 0 + 1133 WT1 83 TIP3 OH2 OT -0.834 15.9994 0 + 1134 WT1 83 TIP3 H1 HT 0.417 1.008 0 + 1135 WT1 83 TIP3 H2 HT 0.417 1.008 0 + 1136 WT1 84 TIP3 OH2 OT -0.834 15.9994 0 + 1137 WT1 84 TIP3 H1 HT 0.417 1.008 0 + 1138 WT1 84 TIP3 H2 HT 0.417 1.008 0 + 1139 WT1 85 TIP3 OH2 OT -0.834 15.9994 0 + 1140 WT1 85 TIP3 H1 HT 0.417 1.008 0 + 1141 WT1 85 TIP3 H2 HT 0.417 1.008 0 + 1142 WT1 86 TIP3 OH2 OT -0.834 15.9994 0 + 1143 WT1 86 TIP3 H1 HT 0.417 1.008 0 + 1144 WT1 86 TIP3 H2 HT 0.417 1.008 0 + 1145 WT1 87 TIP3 OH2 OT -0.834 15.9994 0 + 1146 WT1 87 TIP3 H1 HT 0.417 1.008 0 + 1147 WT1 87 TIP3 H2 HT 0.417 1.008 0 + 1148 WT1 88 TIP3 OH2 OT -0.834 15.9994 0 + 1149 WT1 88 TIP3 H1 HT 0.417 1.008 0 + 1150 WT1 88 TIP3 H2 HT 0.417 1.008 0 + 1151 WT1 89 TIP3 OH2 OT -0.834 15.9994 0 + 1152 WT1 89 TIP3 H1 HT 0.417 1.008 0 + 1153 WT1 89 TIP3 H2 HT 0.417 1.008 0 + 1154 WT1 90 TIP3 OH2 OT -0.834 15.9994 0 + 1155 WT1 90 TIP3 H1 HT 0.417 1.008 0 + 1156 WT1 90 TIP3 H2 HT 0.417 1.008 0 + 1157 WT1 91 TIP3 OH2 OT -0.834 15.9994 0 + 1158 WT1 91 TIP3 H1 HT 0.417 1.008 0 + 1159 WT1 91 TIP3 H2 HT 0.417 1.008 0 + 1160 WT1 92 TIP3 OH2 OT -0.834 15.9994 0 + 1161 WT1 92 TIP3 H1 HT 0.417 1.008 0 + 1162 WT1 92 TIP3 H2 HT 0.417 1.008 0 + 1163 WT1 93 TIP3 OH2 OT -0.834 15.9994 0 + 1164 WT1 93 TIP3 H1 HT 0.417 1.008 0 + 1165 WT1 93 TIP3 H2 HT 0.417 1.008 0 + 1166 WT1 94 TIP3 OH2 OT -0.834 15.9994 0 + 1167 WT1 94 TIP3 H1 HT 0.417 1.008 0 + 1168 WT1 94 TIP3 H2 HT 0.417 1.008 0 + 1169 WT1 95 TIP3 OH2 OT -0.834 15.9994 0 + 1170 WT1 95 TIP3 H1 HT 0.417 1.008 0 + 1171 WT1 95 TIP3 H2 HT 0.417 1.008 0 + 1172 WT1 96 TIP3 OH2 OT -0.834 15.9994 0 + 1173 WT1 96 TIP3 H1 HT 0.417 1.008 0 + 1174 WT1 96 TIP3 H2 HT 0.417 1.008 0 + 1175 WT1 97 TIP3 OH2 OT -0.834 15.9994 0 + 1176 WT1 97 TIP3 H1 HT 0.417 1.008 0 + 1177 WT1 97 TIP3 H2 HT 0.417 1.008 0 + 1178 WT1 98 TIP3 OH2 OT -0.834 15.9994 0 + 1179 WT1 98 TIP3 H1 HT 0.417 1.008 0 + 1180 WT1 98 TIP3 H2 HT 0.417 1.008 0 + 1181 WT1 99 TIP3 OH2 OT -0.834 15.9994 0 + 1182 WT1 99 TIP3 H1 HT 0.417 1.008 0 + 1183 WT1 99 TIP3 H2 HT 0.417 1.008 0 + 1184 WT1 100 TIP3 OH2 OT -0.834 15.9994 0 + 1185 WT1 100 TIP3 H1 HT 0.417 1.008 0 + 1186 WT1 100 TIP3 H2 HT 0.417 1.008 0 + 1187 WT1 101 TIP3 OH2 OT -0.834 15.9994 0 + 1188 WT1 101 TIP3 H1 HT 0.417 1.008 0 + 1189 WT1 101 TIP3 H2 HT 0.417 1.008 0 + 1190 WT1 102 TIP3 OH2 OT -0.834 15.9994 0 + 1191 WT1 102 TIP3 H1 HT 0.417 1.008 0 + 1192 WT1 102 TIP3 H2 HT 0.417 1.008 0 + 1193 WT1 103 TIP3 OH2 OT -0.834 15.9994 0 + 1194 WT1 103 TIP3 H1 HT 0.417 1.008 0 + 1195 WT1 103 TIP3 H2 HT 0.417 1.008 0 + 1196 WT1 104 TIP3 OH2 OT -0.834 15.9994 0 + 1197 WT1 104 TIP3 H1 HT 0.417 1.008 0 + 1198 WT1 104 TIP3 H2 HT 0.417 1.008 0 + 1199 WT1 105 TIP3 OH2 OT -0.834 15.9994 0 + 1200 WT1 105 TIP3 H1 HT 0.417 1.008 0 + 1201 WT1 105 TIP3 H2 HT 0.417 1.008 0 + 1202 WT1 106 TIP3 OH2 OT -0.834 15.9994 0 + 1203 WT1 106 TIP3 H1 HT 0.417 1.008 0 + 1204 WT1 106 TIP3 H2 HT 0.417 1.008 0 + 1205 WT1 107 TIP3 OH2 OT -0.834 15.9994 0 + 1206 WT1 107 TIP3 H1 HT 0.417 1.008 0 + 1207 WT1 107 TIP3 H2 HT 0.417 1.008 0 + 1208 WT1 108 TIP3 OH2 OT -0.834 15.9994 0 + 1209 WT1 108 TIP3 H1 HT 0.417 1.008 0 + 1210 WT1 108 TIP3 H2 HT 0.417 1.008 0 + 1211 WT1 109 TIP3 OH2 OT -0.834 15.9994 0 + 1212 WT1 109 TIP3 H1 HT 0.417 1.008 0 + 1213 WT1 109 TIP3 H2 HT 0.417 1.008 0 + 1214 WT1 110 TIP3 OH2 OT -0.834 15.9994 0 + 1215 WT1 110 TIP3 H1 HT 0.417 1.008 0 + 1216 WT1 110 TIP3 H2 HT 0.417 1.008 0 + 1217 WT1 111 TIP3 OH2 OT -0.834 15.9994 0 + 1218 WT1 111 TIP3 H1 HT 0.417 1.008 0 + 1219 WT1 111 TIP3 H2 HT 0.417 1.008 0 + 1220 WT1 112 TIP3 OH2 OT -0.834 15.9994 0 + 1221 WT1 112 TIP3 H1 HT 0.417 1.008 0 + 1222 WT1 112 TIP3 H2 HT 0.417 1.008 0 + 1223 WT1 113 TIP3 OH2 OT -0.834 15.9994 0 + 1224 WT1 113 TIP3 H1 HT 0.417 1.008 0 + 1225 WT1 113 TIP3 H2 HT 0.417 1.008 0 + 1226 WT1 114 TIP3 OH2 OT -0.834 15.9994 0 + 1227 WT1 114 TIP3 H1 HT 0.417 1.008 0 + 1228 WT1 114 TIP3 H2 HT 0.417 1.008 0 + 1229 WT1 115 TIP3 OH2 OT -0.834 15.9994 0 + 1230 WT1 115 TIP3 H1 HT 0.417 1.008 0 + 1231 WT1 115 TIP3 H2 HT 0.417 1.008 0 + 1232 WT1 116 TIP3 OH2 OT -0.834 15.9994 0 + 1233 WT1 116 TIP3 H1 HT 0.417 1.008 0 + 1234 WT1 116 TIP3 H2 HT 0.417 1.008 0 + 1235 WT1 117 TIP3 OH2 OT -0.834 15.9994 0 + 1236 WT1 117 TIP3 H1 HT 0.417 1.008 0 + 1237 WT1 117 TIP3 H2 HT 0.417 1.008 0 + 1238 WT1 118 TIP3 OH2 OT -0.834 15.9994 0 + 1239 WT1 118 TIP3 H1 HT 0.417 1.008 0 + 1240 WT1 118 TIP3 H2 HT 0.417 1.008 0 + 1241 WT1 119 TIP3 OH2 OT -0.834 15.9994 0 + 1242 WT1 119 TIP3 H1 HT 0.417 1.008 0 + 1243 WT1 119 TIP3 H2 HT 0.417 1.008 0 + 1244 WT1 120 TIP3 OH2 OT -0.834 15.9994 0 + 1245 WT1 120 TIP3 H1 HT 0.417 1.008 0 + 1246 WT1 120 TIP3 H2 HT 0.417 1.008 0 + 1247 WT1 121 TIP3 OH2 OT -0.834 15.9994 0 + 1248 WT1 121 TIP3 H1 HT 0.417 1.008 0 + 1249 WT1 121 TIP3 H2 HT 0.417 1.008 0 + 1250 WT1 122 TIP3 OH2 OT -0.834 15.9994 0 + 1251 WT1 122 TIP3 H1 HT 0.417 1.008 0 + 1252 WT1 122 TIP3 H2 HT 0.417 1.008 0 + 1253 WT1 123 TIP3 OH2 OT -0.834 15.9994 0 + 1254 WT1 123 TIP3 H1 HT 0.417 1.008 0 + 1255 WT1 123 TIP3 H2 HT 0.417 1.008 0 + 1256 WT1 124 TIP3 OH2 OT -0.834 15.9994 0 + 1257 WT1 124 TIP3 H1 HT 0.417 1.008 0 + 1258 WT1 124 TIP3 H2 HT 0.417 1.008 0 + 1259 WT1 125 TIP3 OH2 OT -0.834 15.9994 0 + 1260 WT1 125 TIP3 H1 HT 0.417 1.008 0 + 1261 WT1 125 TIP3 H2 HT 0.417 1.008 0 + 1262 WT1 126 TIP3 OH2 OT -0.834 15.9994 0 + 1263 WT1 126 TIP3 H1 HT 0.417 1.008 0 + 1264 WT1 126 TIP3 H2 HT 0.417 1.008 0 + 1265 WT1 127 TIP3 OH2 OT -0.834 15.9994 0 + 1266 WT1 127 TIP3 H1 HT 0.417 1.008 0 + 1267 WT1 127 TIP3 H2 HT 0.417 1.008 0 + 1268 WT1 128 TIP3 OH2 OT -0.834 15.9994 0 + 1269 WT1 128 TIP3 H1 HT 0.417 1.008 0 + 1270 WT1 128 TIP3 H2 HT 0.417 1.008 0 + 1271 WT1 129 TIP3 OH2 OT -0.834 15.9994 0 + 1272 WT1 129 TIP3 H1 HT 0.417 1.008 0 + 1273 WT1 129 TIP3 H2 HT 0.417 1.008 0 + 1274 WT1 130 TIP3 OH2 OT -0.834 15.9994 0 + 1275 WT1 130 TIP3 H1 HT 0.417 1.008 0 + 1276 WT1 130 TIP3 H2 HT 0.417 1.008 0 + 1277 WT1 131 TIP3 OH2 OT -0.834 15.9994 0 + 1278 WT1 131 TIP3 H1 HT 0.417 1.008 0 + 1279 WT1 131 TIP3 H2 HT 0.417 1.008 0 + 1280 WT1 132 TIP3 OH2 OT -0.834 15.9994 0 + 1281 WT1 132 TIP3 H1 HT 0.417 1.008 0 + 1282 WT1 132 TIP3 H2 HT 0.417 1.008 0 + 1283 WT1 133 TIP3 OH2 OT -0.834 15.9994 0 + 1284 WT1 133 TIP3 H1 HT 0.417 1.008 0 + 1285 WT1 133 TIP3 H2 HT 0.417 1.008 0 + 1286 WT1 134 TIP3 OH2 OT -0.834 15.9994 0 + 1287 WT1 134 TIP3 H1 HT 0.417 1.008 0 + 1288 WT1 134 TIP3 H2 HT 0.417 1.008 0 + 1289 WT1 135 TIP3 OH2 OT -0.834 15.9994 0 + 1290 WT1 135 TIP3 H1 HT 0.417 1.008 0 + 1291 WT1 135 TIP3 H2 HT 0.417 1.008 0 + 1292 WT1 136 TIP3 OH2 OT -0.834 15.9994 0 + 1293 WT1 136 TIP3 H1 HT 0.417 1.008 0 + 1294 WT1 136 TIP3 H2 HT 0.417 1.008 0 + 1295 WT1 137 TIP3 OH2 OT -0.834 15.9994 0 + 1296 WT1 137 TIP3 H1 HT 0.417 1.008 0 + 1297 WT1 137 TIP3 H2 HT 0.417 1.008 0 + 1298 WT1 138 TIP3 OH2 OT -0.834 15.9994 0 + 1299 WT1 138 TIP3 H1 HT 0.417 1.008 0 + 1300 WT1 138 TIP3 H2 HT 0.417 1.008 0 + 1301 WT1 139 TIP3 OH2 OT -0.834 15.9994 0 + 1302 WT1 139 TIP3 H1 HT 0.417 1.008 0 + 1303 WT1 139 TIP3 H2 HT 0.417 1.008 0 + 1304 WT1 140 TIP3 OH2 OT -0.834 15.9994 0 + 1305 WT1 140 TIP3 H1 HT 0.417 1.008 0 + 1306 WT1 140 TIP3 H2 HT 0.417 1.008 0 + 1307 WT1 141 TIP3 OH2 OT -0.834 15.9994 0 + 1308 WT1 141 TIP3 H1 HT 0.417 1.008 0 + 1309 WT1 141 TIP3 H2 HT 0.417 1.008 0 + 1310 WT1 142 TIP3 OH2 OT -0.834 15.9994 0 + 1311 WT1 142 TIP3 H1 HT 0.417 1.008 0 + 1312 WT1 142 TIP3 H2 HT 0.417 1.008 0 + 1313 WT1 143 TIP3 OH2 OT -0.834 15.9994 0 + 1314 WT1 143 TIP3 H1 HT 0.417 1.008 0 + 1315 WT1 143 TIP3 H2 HT 0.417 1.008 0 + 1316 WT1 144 TIP3 OH2 OT -0.834 15.9994 0 + 1317 WT1 144 TIP3 H1 HT 0.417 1.008 0 + 1318 WT1 144 TIP3 H2 HT 0.417 1.008 0 + 1319 WT1 145 TIP3 OH2 OT -0.834 15.9994 0 + 1320 WT1 145 TIP3 H1 HT 0.417 1.008 0 + 1321 WT1 145 TIP3 H2 HT 0.417 1.008 0 + 1322 WT1 146 TIP3 OH2 OT -0.834 15.9994 0 + 1323 WT1 146 TIP3 H1 HT 0.417 1.008 0 + 1324 WT1 146 TIP3 H2 HT 0.417 1.008 0 + 1325 WT1 147 TIP3 OH2 OT -0.834 15.9994 0 + 1326 WT1 147 TIP3 H1 HT 0.417 1.008 0 + 1327 WT1 147 TIP3 H2 HT 0.417 1.008 0 + 1328 WT1 148 TIP3 OH2 OT -0.834 15.9994 0 + 1329 WT1 148 TIP3 H1 HT 0.417 1.008 0 + 1330 WT1 148 TIP3 H2 HT 0.417 1.008 0 + 1331 WT1 149 TIP3 OH2 OT -0.834 15.9994 0 + 1332 WT1 149 TIP3 H1 HT 0.417 1.008 0 + 1333 WT1 149 TIP3 H2 HT 0.417 1.008 0 + 1334 WT1 150 TIP3 OH2 OT -0.834 15.9994 0 + 1335 WT1 150 TIP3 H1 HT 0.417 1.008 0 + 1336 WT1 150 TIP3 H2 HT 0.417 1.008 0 + 1337 WT1 151 TIP3 OH2 OT -0.834 15.9994 0 + 1338 WT1 151 TIP3 H1 HT 0.417 1.008 0 + 1339 WT1 151 TIP3 H2 HT 0.417 1.008 0 + 1340 WT1 152 TIP3 OH2 OT -0.834 15.9994 0 + 1341 WT1 152 TIP3 H1 HT 0.417 1.008 0 + 1342 WT1 152 TIP3 H2 HT 0.417 1.008 0 + 1343 WT1 153 TIP3 OH2 OT -0.834 15.9994 0 + 1344 WT1 153 TIP3 H1 HT 0.417 1.008 0 + 1345 WT1 153 TIP3 H2 HT 0.417 1.008 0 + 1346 WT1 154 TIP3 OH2 OT -0.834 15.9994 0 + 1347 WT1 154 TIP3 H1 HT 0.417 1.008 0 + 1348 WT1 154 TIP3 H2 HT 0.417 1.008 0 + 1349 WT1 155 TIP3 OH2 OT -0.834 15.9994 0 + 1350 WT1 155 TIP3 H1 HT 0.417 1.008 0 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WT1 164 TIP3 H2 HT 0.417 1.008 0 + 1376 WT1 165 TIP3 OH2 OT -0.834 15.9994 0 + 1377 WT1 165 TIP3 H1 HT 0.417 1.008 0 + 1378 WT1 165 TIP3 H2 HT 0.417 1.008 0 + 1379 WT1 166 TIP3 OH2 OT -0.834 15.9994 0 + 1380 WT1 166 TIP3 H1 HT 0.417 1.008 0 + 1381 WT1 166 TIP3 H2 HT 0.417 1.008 0 + 1382 WT1 167 TIP3 OH2 OT -0.834 15.9994 0 + 1383 WT1 167 TIP3 H1 HT 0.417 1.008 0 + 1384 WT1 167 TIP3 H2 HT 0.417 1.008 0 + 1385 WT1 168 TIP3 OH2 OT -0.834 15.9994 0 + 1386 WT1 168 TIP3 H1 HT 0.417 1.008 0 + 1387 WT1 168 TIP3 H2 HT 0.417 1.008 0 + 1388 WT1 169 TIP3 OH2 OT -0.834 15.9994 0 + 1389 WT1 169 TIP3 H1 HT 0.417 1.008 0 + 1390 WT1 169 TIP3 H2 HT 0.417 1.008 0 + 1391 WT1 170 TIP3 OH2 OT -0.834 15.9994 0 + 1392 WT1 170 TIP3 H1 HT 0.417 1.008 0 + 1393 WT1 170 TIP3 H2 HT 0.417 1.008 0 + 1394 WT1 171 TIP3 OH2 OT -0.834 15.9994 0 + 1395 WT1 171 TIP3 H1 HT 0.417 1.008 0 + 1396 WT1 171 TIP3 H2 HT 0.417 1.008 0 + 1397 WT1 172 TIP3 OH2 OT -0.834 15.9994 0 + 1398 WT1 172 TIP3 H1 HT 0.417 1.008 0 + 1399 WT1 172 TIP3 H2 HT 0.417 1.008 0 + 1400 WT1 173 TIP3 OH2 OT -0.834 15.9994 0 + 1401 WT1 173 TIP3 H1 HT 0.417 1.008 0 + 1402 WT1 173 TIP3 H2 HT 0.417 1.008 0 + 1403 WT1 174 TIP3 OH2 OT -0.834 15.9994 0 + 1404 WT1 174 TIP3 H1 HT 0.417 1.008 0 + 1405 WT1 174 TIP3 H2 HT 0.417 1.008 0 + 1406 WT1 176 TIP3 OH2 OT -0.834 15.9994 0 + 1407 WT1 176 TIP3 H1 HT 0.417 1.008 0 + 1408 WT1 176 TIP3 H2 HT 0.417 1.008 0 + 1409 WT1 177 TIP3 OH2 OT -0.834 15.9994 0 + 1410 WT1 177 TIP3 H1 HT 0.417 1.008 0 + 1411 WT1 177 TIP3 H2 HT 0.417 1.008 0 + 1412 WT1 178 TIP3 OH2 OT -0.834 15.9994 0 + 1413 WT1 178 TIP3 H1 HT 0.417 1.008 0 + 1414 WT1 178 TIP3 H2 HT 0.417 1.008 0 + 1415 WT1 179 TIP3 OH2 OT -0.834 15.9994 0 + 1416 WT1 179 TIP3 H1 HT 0.417 1.008 0 + 1417 WT1 179 TIP3 H2 HT 0.417 1.008 0 + 1418 WT1 180 TIP3 OH2 OT -0.834 15.9994 0 + 1419 WT1 180 TIP3 H1 HT 0.417 1.008 0 + 1420 WT1 180 TIP3 H2 HT 0.417 1.008 0 + 1421 WT1 181 TIP3 OH2 OT -0.834 15.9994 0 + 1422 WT1 181 TIP3 H1 HT 0.417 1.008 0 + 1423 WT1 181 TIP3 H2 HT 0.417 1.008 0 + 1424 WT1 182 TIP3 OH2 OT -0.834 15.9994 0 + 1425 WT1 182 TIP3 H1 HT 0.417 1.008 0 + 1426 WT1 182 TIP3 H2 HT 0.417 1.008 0 + 1427 WT1 183 TIP3 OH2 OT -0.834 15.9994 0 + 1428 WT1 183 TIP3 H1 HT 0.417 1.008 0 + 1429 WT1 183 TIP3 H2 HT 0.417 1.008 0 + 1430 WT1 184 TIP3 OH2 OT -0.834 15.9994 0 + 1431 WT1 184 TIP3 H1 HT 0.417 1.008 0 + 1432 WT1 184 TIP3 H2 HT 0.417 1.008 0 + 1433 WT1 185 TIP3 OH2 OT -0.834 15.9994 0 + 1434 WT1 185 TIP3 H1 HT 0.417 1.008 0 + 1435 WT1 185 TIP3 H2 HT 0.417 1.008 0 + 1436 WT1 186 TIP3 OH2 OT -0.834 15.9994 0 + 1437 WT1 186 TIP3 H1 HT 0.417 1.008 0 + 1438 WT1 186 TIP3 H2 HT 0.417 1.008 0 + 1439 WT1 187 TIP3 OH2 OT -0.834 15.9994 0 + 1440 WT1 187 TIP3 H1 HT 0.417 1.008 0 + 1441 WT1 187 TIP3 H2 HT 0.417 1.008 0 + 1442 WT1 188 TIP3 OH2 OT -0.834 15.9994 0 + 1443 WT1 188 TIP3 H1 HT 0.417 1.008 0 + 1444 WT1 188 TIP3 H2 HT 0.417 1.008 0 + 1445 WT1 190 TIP3 OH2 OT -0.834 15.9994 0 + 1446 WT1 190 TIP3 H1 HT 0.417 1.008 0 + 1447 WT1 190 TIP3 H2 HT 0.417 1.008 0 + 1448 WT1 191 TIP3 OH2 OT -0.834 15.9994 0 + 1449 WT1 191 TIP3 H1 HT 0.417 1.008 0 + 1450 WT1 191 TIP3 H2 HT 0.417 1.008 0 + 1451 WT1 192 TIP3 OH2 OT -0.834 15.9994 0 + 1452 WT1 192 TIP3 H1 HT 0.417 1.008 0 + 1453 WT1 192 TIP3 H2 HT 0.417 1.008 0 + 1454 WT1 193 TIP3 OH2 OT -0.834 15.9994 0 + 1455 WT1 193 TIP3 H1 HT 0.417 1.008 0 + 1456 WT1 193 TIP3 H2 HT 0.417 1.008 0 + 1457 WT1 195 TIP3 OH2 OT -0.834 15.9994 0 + 1458 WT1 195 TIP3 H1 HT 0.417 1.008 0 + 1459 WT1 195 TIP3 H2 HT 0.417 1.008 0 + 1460 WT1 196 TIP3 OH2 OT -0.834 15.9994 0 + 1461 WT1 196 TIP3 H1 HT 0.417 1.008 0 + 1462 WT1 196 TIP3 H2 HT 0.417 1.008 0 + 1463 WT1 197 TIP3 OH2 OT -0.834 15.9994 0 + 1464 WT1 197 TIP3 H1 HT 0.417 1.008 0 + 1465 WT1 197 TIP3 H2 HT 0.417 1.008 0 + 1466 WT1 198 TIP3 OH2 OT -0.834 15.9994 0 + 1467 WT1 198 TIP3 H1 HT 0.417 1.008 0 + 1468 WT1 198 TIP3 H2 HT 0.417 1.008 0 + 1469 WT1 199 TIP3 OH2 OT -0.834 15.9994 0 + 1470 WT1 199 TIP3 H1 HT 0.417 1.008 0 + 1471 WT1 199 TIP3 H2 HT 0.417 1.008 0 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WT1 208 TIP3 OH2 OT -0.834 15.9994 0 + 1497 WT1 208 TIP3 H1 HT 0.417 1.008 0 + 1498 WT1 208 TIP3 H2 HT 0.417 1.008 0 + 1499 WT1 209 TIP3 OH2 OT -0.834 15.9994 0 + 1500 WT1 209 TIP3 H1 HT 0.417 1.008 0 + 1501 WT1 209 TIP3 H2 HT 0.417 1.008 0 + 1502 WT1 210 TIP3 OH2 OT -0.834 15.9994 0 + 1503 WT1 210 TIP3 H1 HT 0.417 1.008 0 + 1504 WT1 210 TIP3 H2 HT 0.417 1.008 0 + 1505 WT1 211 TIP3 OH2 OT -0.834 15.9994 0 + 1506 WT1 211 TIP3 H1 HT 0.417 1.008 0 + 1507 WT1 211 TIP3 H2 HT 0.417 1.008 0 + 1508 WT1 212 TIP3 OH2 OT -0.834 15.9994 0 + 1509 WT1 212 TIP3 H1 HT 0.417 1.008 0 + 1510 WT1 212 TIP3 H2 HT 0.417 1.008 0 + 1511 WT1 213 TIP3 OH2 OT -0.834 15.9994 0 + 1512 WT1 213 TIP3 H1 HT 0.417 1.008 0 + 1513 WT1 213 TIP3 H2 HT 0.417 1.008 0 + 1514 WT1 214 TIP3 OH2 OT -0.834 15.9994 0 + 1515 WT1 214 TIP3 H1 HT 0.417 1.008 0 + 1516 WT1 214 TIP3 H2 HT 0.417 1.008 0 + 1517 WT1 215 TIP3 OH2 OT -0.834 15.9994 0 + 1518 WT1 215 TIP3 H1 HT 0.417 1.008 0 + 1519 WT1 215 TIP3 H2 HT 0.417 1.008 0 + 1520 WT1 216 TIP3 OH2 OT -0.834 15.9994 0 + 1521 WT1 216 TIP3 H1 HT 0.417 1.008 0 + 1522 WT1 216 TIP3 H2 HT 0.417 1.008 0 + 1523 WT1 217 TIP3 OH2 OT -0.834 15.9994 0 + 1524 WT1 217 TIP3 H1 HT 0.417 1.008 0 + 1525 WT1 217 TIP3 H2 HT 0.417 1.008 0 + 1526 WT1 218 TIP3 OH2 OT -0.834 15.9994 0 + 1527 WT1 218 TIP3 H1 HT 0.417 1.008 0 + 1528 WT1 218 TIP3 H2 HT 0.417 1.008 0 + 1529 WT1 219 TIP3 OH2 OT -0.834 15.9994 0 + 1530 WT1 219 TIP3 H1 HT 0.417 1.008 0 + 1531 WT1 219 TIP3 H2 HT 0.417 1.008 0 + 1532 WT1 220 TIP3 OH2 OT -0.834 15.9994 0 + 1533 WT1 220 TIP3 H1 HT 0.417 1.008 0 + 1534 WT1 220 TIP3 H2 HT 0.417 1.008 0 + 1535 WT1 221 TIP3 OH2 OT -0.834 15.9994 0 + 1536 WT1 221 TIP3 H1 HT 0.417 1.008 0 + 1537 WT1 221 TIP3 H2 HT 0.417 1.008 0 + 1538 WT1 222 TIP3 OH2 OT -0.834 15.9994 0 + 1539 WT1 222 TIP3 H1 HT 0.417 1.008 0 + 1540 WT1 222 TIP3 H2 HT 0.417 1.008 0 + 1541 WT1 223 TIP3 OH2 OT -0.834 15.9994 0 + 1542 WT1 223 TIP3 H1 HT 0.417 1.008 0 + 1543 WT1 223 TIP3 H2 HT 0.417 1.008 0 + 1544 WT1 224 TIP3 OH2 OT -0.834 15.9994 0 + 1545 WT1 224 TIP3 H1 HT 0.417 1.008 0 + 1546 WT1 224 TIP3 H2 HT 0.417 1.008 0 + 1547 WT1 225 TIP3 OH2 OT -0.834 15.9994 0 + 1548 WT1 225 TIP3 H1 HT 0.417 1.008 0 + 1549 WT1 225 TIP3 H2 HT 0.417 1.008 0 + 1550 WT1 226 TIP3 OH2 OT -0.834 15.9994 0 + 1551 WT1 226 TIP3 H1 HT 0.417 1.008 0 + 1552 WT1 226 TIP3 H2 HT 0.417 1.008 0 + 1553 WT1 227 TIP3 OH2 OT -0.834 15.9994 0 + 1554 WT1 227 TIP3 H1 HT 0.417 1.008 0 + 1555 WT1 227 TIP3 H2 HT 0.417 1.008 0 + 1556 WT1 228 TIP3 OH2 OT -0.834 15.9994 0 + 1557 WT1 228 TIP3 H1 HT 0.417 1.008 0 + 1558 WT1 228 TIP3 H2 HT 0.417 1.008 0 + 1559 WT1 229 TIP3 OH2 OT -0.834 15.9994 0 + 1560 WT1 229 TIP3 H1 HT 0.417 1.008 0 + 1561 WT1 229 TIP3 H2 HT 0.417 1.008 0 + 1562 WT1 230 TIP3 OH2 OT -0.834 15.9994 0 + 1563 WT1 230 TIP3 H1 HT 0.417 1.008 0 + 1564 WT1 230 TIP3 H2 HT 0.417 1.008 0 + 1565 WT1 231 TIP3 OH2 OT -0.834 15.9994 0 + 1566 WT1 231 TIP3 H1 HT 0.417 1.008 0 + 1567 WT1 231 TIP3 H2 HT 0.417 1.008 0 + 1568 WT1 232 TIP3 OH2 OT -0.834 15.9994 0 + 1569 WT1 232 TIP3 H1 HT 0.417 1.008 0 + 1570 WT1 232 TIP3 H2 HT 0.417 1.008 0 + 1571 WT1 233 TIP3 OH2 OT -0.834 15.9994 0 + 1572 WT1 233 TIP3 H1 HT 0.417 1.008 0 + 1573 WT1 233 TIP3 H2 HT 0.417 1.008 0 + 1574 WT1 234 TIP3 OH2 OT -0.834 15.9994 0 + 1575 WT1 234 TIP3 H1 HT 0.417 1.008 0 + 1576 WT1 234 TIP3 H2 HT 0.417 1.008 0 + 1577 WT1 235 TIP3 OH2 OT -0.834 15.9994 0 + 1578 WT1 235 TIP3 H1 HT 0.417 1.008 0 + 1579 WT1 235 TIP3 H2 HT 0.417 1.008 0 + 1580 WT1 236 TIP3 OH2 OT -0.834 15.9994 0 + 1581 WT1 236 TIP3 H1 HT 0.417 1.008 0 + 1582 WT1 236 TIP3 H2 HT 0.417 1.008 0 + 1583 WT1 237 TIP3 OH2 OT -0.834 15.9994 0 + 1584 WT1 237 TIP3 H1 HT 0.417 1.008 0 + 1585 WT1 237 TIP3 H2 HT 0.417 1.008 0 + 1586 WT1 238 TIP3 OH2 OT -0.834 15.9994 0 + 1587 WT1 238 TIP3 H1 HT 0.417 1.008 0 + 1588 WT1 238 TIP3 H2 HT 0.417 1.008 0 + 1589 WT1 239 TIP3 OH2 OT -0.834 15.9994 0 + 1590 WT1 239 TIP3 H1 HT 0.417 1.008 0 + 1591 WT1 239 TIP3 H2 HT 0.417 1.008 0 + 1592 WT1 240 TIP3 OH2 OT -0.834 15.9994 0 + 1593 WT1 240 TIP3 H1 HT 0.417 1.008 0 + 1594 WT1 240 TIP3 H2 HT 0.417 1.008 0 + 1595 WT1 241 TIP3 OH2 OT -0.834 15.9994 0 + 1596 WT1 241 TIP3 H1 HT 0.417 1.008 0 + 1597 WT1 241 TIP3 H2 HT 0.417 1.008 0 + 1598 WT1 242 TIP3 OH2 OT -0.834 15.9994 0 + 1599 WT1 242 TIP3 H1 HT 0.417 1.008 0 + 1600 WT1 242 TIP3 H2 HT 0.417 1.008 0 + 1601 WT1 243 TIP3 OH2 OT -0.834 15.9994 0 + 1602 WT1 243 TIP3 H1 HT 0.417 1.008 0 + 1603 WT1 243 TIP3 H2 HT 0.417 1.008 0 + 1604 WT1 244 TIP3 OH2 OT -0.834 15.9994 0 + 1605 WT1 244 TIP3 H1 HT 0.417 1.008 0 + 1606 WT1 244 TIP3 H2 HT 0.417 1.008 0 + 1607 WT1 245 TIP3 OH2 OT -0.834 15.9994 0 + 1608 WT1 245 TIP3 H1 HT 0.417 1.008 0 + 1609 WT1 245 TIP3 H2 HT 0.417 1.008 0 + 1610 WT1 246 TIP3 OH2 OT -0.834 15.9994 0 + 1611 WT1 246 TIP3 H1 HT 0.417 1.008 0 + 1612 WT1 246 TIP3 H2 HT 0.417 1.008 0 + 1613 WT1 247 TIP3 OH2 OT -0.834 15.9994 0 + 1614 WT1 247 TIP3 H1 HT 0.417 1.008 0 + 1615 WT1 247 TIP3 H2 HT 0.417 1.008 0 + 1616 WT1 248 TIP3 OH2 OT -0.834 15.9994 0 + 1617 WT1 248 TIP3 H1 HT 0.417 1.008 0 + 1618 WT1 248 TIP3 H2 HT 0.417 1.008 0 + 1619 WT1 249 TIP3 OH2 OT -0.834 15.9994 0 + 1620 WT1 249 TIP3 H1 HT 0.417 1.008 0 + 1621 WT1 249 TIP3 H2 HT 0.417 1.008 0 + 1622 WT1 250 TIP3 OH2 OT -0.834 15.9994 0 + 1623 WT1 250 TIP3 H1 HT 0.417 1.008 0 + 1624 WT1 250 TIP3 H2 HT 0.417 1.008 0 + 1625 WT1 251 TIP3 OH2 OT -0.834 15.9994 0 + 1626 WT1 251 TIP3 H1 HT 0.417 1.008 0 + 1627 WT1 251 TIP3 H2 HT 0.417 1.008 0 + 1628 WT1 252 TIP3 OH2 OT -0.834 15.9994 0 + 1629 WT1 252 TIP3 H1 HT 0.417 1.008 0 + 1630 WT1 252 TIP3 H2 HT 0.417 1.008 0 + 1631 WT1 253 TIP3 OH2 OT -0.834 15.9994 0 + 1632 WT1 253 TIP3 H1 HT 0.417 1.008 0 + 1633 WT1 253 TIP3 H2 HT 0.417 1.008 0 + 1634 WT1 254 TIP3 OH2 OT -0.834 15.9994 0 + 1635 WT1 254 TIP3 H1 HT 0.417 1.008 0 + 1636 WT1 254 TIP3 H2 HT 0.417 1.008 0 + 1637 WT1 255 TIP3 OH2 OT -0.834 15.9994 0 + 1638 WT1 255 TIP3 H1 HT 0.417 1.008 0 + 1639 WT1 255 TIP3 H2 HT 0.417 1.008 0 + 1640 WT1 256 TIP3 OH2 OT -0.834 15.9994 0 + 1641 WT1 256 TIP3 H1 HT 0.417 1.008 0 + 1642 WT1 256 TIP3 H2 HT 0.417 1.008 0 + 1643 WT1 257 TIP3 OH2 OT -0.834 15.9994 0 + 1644 WT1 257 TIP3 H1 HT 0.417 1.008 0 + 1645 WT1 257 TIP3 H2 HT 0.417 1.008 0 + 1646 WT1 258 TIP3 OH2 OT -0.834 15.9994 0 + 1647 WT1 258 TIP3 H1 HT 0.417 1.008 0 + 1648 WT1 258 TIP3 H2 HT 0.417 1.008 0 + 1649 WT1 259 TIP3 OH2 OT -0.834 15.9994 0 + 1650 WT1 259 TIP3 H1 HT 0.417 1.008 0 + 1651 WT1 259 TIP3 H2 HT 0.417 1.008 0 + 1652 WT1 260 TIP3 OH2 OT -0.834 15.9994 0 + 1653 WT1 260 TIP3 H1 HT 0.417 1.008 0 + 1654 WT1 260 TIP3 H2 HT 0.417 1.008 0 + 1655 WT1 261 TIP3 OH2 OT -0.834 15.9994 0 + 1656 WT1 261 TIP3 H1 HT 0.417 1.008 0 + 1657 WT1 261 TIP3 H2 HT 0.417 1.008 0 + 1658 WT1 262 TIP3 OH2 OT -0.834 15.9994 0 + 1659 WT1 262 TIP3 H1 HT 0.417 1.008 0 + 1660 WT1 262 TIP3 H2 HT 0.417 1.008 0 + 1661 WT1 263 TIP3 OH2 OT -0.834 15.9994 0 + 1662 WT1 263 TIP3 H1 HT 0.417 1.008 0 + 1663 WT1 263 TIP3 H2 HT 0.417 1.008 0 + 1664 WT1 264 TIP3 OH2 OT -0.834 15.9994 0 + 1665 WT1 264 TIP3 H1 HT 0.417 1.008 0 + 1666 WT1 264 TIP3 H2 HT 0.417 1.008 0 + 1667 WT1 265 TIP3 OH2 OT -0.834 15.9994 0 + 1668 WT1 265 TIP3 H1 HT 0.417 1.008 0 + 1669 WT1 265 TIP3 H2 HT 0.417 1.008 0 + 1670 WT1 266 TIP3 OH2 OT -0.834 15.9994 0 + 1671 WT1 266 TIP3 H1 HT 0.417 1.008 0 + 1672 WT1 266 TIP3 H2 HT 0.417 1.008 0 + 1673 WT1 267 TIP3 OH2 OT -0.834 15.9994 0 + 1674 WT1 267 TIP3 H1 HT 0.417 1.008 0 + 1675 WT1 267 TIP3 H2 HT 0.417 1.008 0 + 1676 WT1 268 TIP3 OH2 OT -0.834 15.9994 0 + 1677 WT1 268 TIP3 H1 HT 0.417 1.008 0 + 1678 WT1 268 TIP3 H2 HT 0.417 1.008 0 + 1679 WT1 269 TIP3 OH2 OT -0.834 15.9994 0 + 1680 WT1 269 TIP3 H1 HT 0.417 1.008 0 + 1681 WT1 269 TIP3 H2 HT 0.417 1.008 0 + 1682 WT1 270 TIP3 OH2 OT -0.834 15.9994 0 + 1683 WT1 270 TIP3 H1 HT 0.417 1.008 0 + 1684 WT1 270 TIP3 H2 HT 0.417 1.008 0 + 1685 WT1 271 TIP3 OH2 OT -0.834 15.9994 0 + 1686 WT1 271 TIP3 H1 HT 0.417 1.008 0 + 1687 WT1 271 TIP3 H2 HT 0.417 1.008 0 + 1688 WT1 272 TIP3 OH2 OT -0.834 15.9994 0 + 1689 WT1 272 TIP3 H1 HT 0.417 1.008 0 + 1690 WT1 272 TIP3 H2 HT 0.417 1.008 0 + 1691 WT1 273 TIP3 OH2 OT -0.834 15.9994 0 + 1692 WT1 273 TIP3 H1 HT 0.417 1.008 0 + 1693 WT1 273 TIP3 H2 HT 0.417 1.008 0 + 1694 WT1 274 TIP3 OH2 OT -0.834 15.9994 0 + 1695 WT1 274 TIP3 H1 HT 0.417 1.008 0 + 1696 WT1 274 TIP3 H2 HT 0.417 1.008 0 + 1697 WT1 275 TIP3 OH2 OT -0.834 15.9994 0 + 1698 WT1 275 TIP3 H1 HT 0.417 1.008 0 + 1699 WT1 275 TIP3 H2 HT 0.417 1.008 0 + 1700 WT1 276 TIP3 OH2 OT -0.834 15.9994 0 + 1701 WT1 276 TIP3 H1 HT 0.417 1.008 0 + 1702 WT1 276 TIP3 H2 HT 0.417 1.008 0 + 1703 WT1 277 TIP3 OH2 OT -0.834 15.9994 0 + 1704 WT1 277 TIP3 H1 HT 0.417 1.008 0 + 1705 WT1 277 TIP3 H2 HT 0.417 1.008 0 + 1706 WT1 278 TIP3 OH2 OT -0.834 15.9994 0 + 1707 WT1 278 TIP3 H1 HT 0.417 1.008 0 + 1708 WT1 278 TIP3 H2 HT 0.417 1.008 0 + 1709 WT1 279 TIP3 OH2 OT -0.834 15.9994 0 + 1710 WT1 279 TIP3 H1 HT 0.417 1.008 0 + 1711 WT1 279 TIP3 H2 HT 0.417 1.008 0 + 1712 WT1 280 TIP3 OH2 OT -0.834 15.9994 0 + 1713 WT1 280 TIP3 H1 HT 0.417 1.008 0 + 1714 WT1 280 TIP3 H2 HT 0.417 1.008 0 + 1715 WT1 281 TIP3 OH2 OT -0.834 15.9994 0 + 1716 WT1 281 TIP3 H1 HT 0.417 1.008 0 + 1717 WT1 281 TIP3 H2 HT 0.417 1.008 0 + 1718 WT1 282 TIP3 OH2 OT -0.834 15.9994 0 + 1719 WT1 282 TIP3 H1 HT 0.417 1.008 0 + 1720 WT1 282 TIP3 H2 HT 0.417 1.008 0 + 1721 WT1 283 TIP3 OH2 OT -0.834 15.9994 0 + 1722 WT1 283 TIP3 H1 HT 0.417 1.008 0 + 1723 WT1 283 TIP3 H2 HT 0.417 1.008 0 + 1724 WT1 284 TIP3 OH2 OT -0.834 15.9994 0 + 1725 WT1 284 TIP3 H1 HT 0.417 1.008 0 + 1726 WT1 284 TIP3 H2 HT 0.417 1.008 0 + 1727 WT1 285 TIP3 OH2 OT -0.834 15.9994 0 + 1728 WT1 285 TIP3 H1 HT 0.417 1.008 0 + 1729 WT1 285 TIP3 H2 HT 0.417 1.008 0 + 1730 WT1 286 TIP3 OH2 OT -0.834 15.9994 0 + 1731 WT1 286 TIP3 H1 HT 0.417 1.008 0 + 1732 WT1 286 TIP3 H2 HT 0.417 1.008 0 + 1733 WT1 287 TIP3 OH2 OT -0.834 15.9994 0 + 1734 WT1 287 TIP3 H1 HT 0.417 1.008 0 + 1735 WT1 287 TIP3 H2 HT 0.417 1.008 0 + 1736 WT1 288 TIP3 OH2 OT -0.834 15.9994 0 + 1737 WT1 288 TIP3 H1 HT 0.417 1.008 0 + 1738 WT1 288 TIP3 H2 HT 0.417 1.008 0 + 1739 WT1 289 TIP3 OH2 OT -0.834 15.9994 0 + 1740 WT1 289 TIP3 H1 HT 0.417 1.008 0 + 1741 WT1 289 TIP3 H2 HT 0.417 1.008 0 + 1742 WT1 290 TIP3 OH2 OT -0.834 15.9994 0 + 1743 WT1 290 TIP3 H1 HT 0.417 1.008 0 + 1744 WT1 290 TIP3 H2 HT 0.417 1.008 0 + 1745 WT1 291 TIP3 OH2 OT -0.834 15.9994 0 + 1746 WT1 291 TIP3 H1 HT 0.417 1.008 0 + 1747 WT1 291 TIP3 H2 HT 0.417 1.008 0 + 1748 WT1 292 TIP3 OH2 OT -0.834 15.9994 0 + 1749 WT1 292 TIP3 H1 HT 0.417 1.008 0 + 1750 WT1 292 TIP3 H2 HT 0.417 1.008 0 + 1751 WT1 293 TIP3 OH2 OT -0.834 15.9994 0 + 1752 WT1 293 TIP3 H1 HT 0.417 1.008 0 + 1753 WT1 293 TIP3 H2 HT 0.417 1.008 0 + 1754 WT1 294 TIP3 OH2 OT -0.834 15.9994 0 + 1755 WT1 294 TIP3 H1 HT 0.417 1.008 0 + 1756 WT1 294 TIP3 H2 HT 0.417 1.008 0 + 1757 WT1 295 TIP3 OH2 OT -0.834 15.9994 0 + 1758 WT1 295 TIP3 H1 HT 0.417 1.008 0 + 1759 WT1 295 TIP3 H2 HT 0.417 1.008 0 + 1760 WT1 296 TIP3 OH2 OT -0.834 15.9994 0 + 1761 WT1 296 TIP3 H1 HT 0.417 1.008 0 + 1762 WT1 296 TIP3 H2 HT 0.417 1.008 0 + 1763 WT1 297 TIP3 OH2 OT -0.834 15.9994 0 + 1764 WT1 297 TIP3 H1 HT 0.417 1.008 0 + 1765 WT1 297 TIP3 H2 HT 0.417 1.008 0 + 1766 WT1 298 TIP3 OH2 OT -0.834 15.9994 0 + 1767 WT1 298 TIP3 H1 HT 0.417 1.008 0 + 1768 WT1 298 TIP3 H2 HT 0.417 1.008 0 + 1769 WT1 299 TIP3 OH2 OT -0.834 15.9994 0 + 1770 WT1 299 TIP3 H1 HT 0.417 1.008 0 + 1771 WT1 299 TIP3 H2 HT 0.417 1.008 0 + 1772 WT1 300 TIP3 OH2 OT -0.834 15.9994 0 + 1773 WT1 300 TIP3 H1 HT 0.417 1.008 0 + 1774 WT1 300 TIP3 H2 HT 0.417 1.008 0 + 1775 WT1 301 TIP3 OH2 OT -0.834 15.9994 0 + 1776 WT1 301 TIP3 H1 HT 0.417 1.008 0 + 1777 WT1 301 TIP3 H2 HT 0.417 1.008 0 + 1778 WT1 302 TIP3 OH2 OT -0.834 15.9994 0 + 1779 WT1 302 TIP3 H1 HT 0.417 1.008 0 + 1780 WT1 302 TIP3 H2 HT 0.417 1.008 0 + 1781 WT1 303 TIP3 OH2 OT -0.834 15.9994 0 + 1782 WT1 303 TIP3 H1 HT 0.417 1.008 0 + 1783 WT1 303 TIP3 H2 HT 0.417 1.008 0 + 1784 WT1 304 TIP3 OH2 OT -0.834 15.9994 0 + 1785 WT1 304 TIP3 H1 HT 0.417 1.008 0 + 1786 WT1 304 TIP3 H2 HT 0.417 1.008 0 + 1787 WT1 305 TIP3 OH2 OT -0.834 15.9994 0 + 1788 WT1 305 TIP3 H1 HT 0.417 1.008 0 + 1789 WT1 305 TIP3 H2 HT 0.417 1.008 0 + 1790 WT1 306 TIP3 OH2 OT -0.834 15.9994 0 + 1791 WT1 306 TIP3 H1 HT 0.417 1.008 0 + 1792 WT1 306 TIP3 H2 HT 0.417 1.008 0 + 1793 WT1 307 TIP3 OH2 OT -0.834 15.9994 0 + 1794 WT1 307 TIP3 H1 HT 0.417 1.008 0 + 1795 WT1 307 TIP3 H2 HT 0.417 1.008 0 + 1796 WT1 308 TIP3 OH2 OT -0.834 15.9994 0 + 1797 WT1 308 TIP3 H1 HT 0.417 1.008 0 + 1798 WT1 308 TIP3 H2 HT 0.417 1.008 0 + 1799 WT1 309 TIP3 OH2 OT -0.834 15.9994 0 + 1800 WT1 309 TIP3 H1 HT 0.417 1.008 0 + 1801 WT1 309 TIP3 H2 HT 0.417 1.008 0 + 1802 WT1 310 TIP3 OH2 OT -0.834 15.9994 0 + 1803 WT1 310 TIP3 H1 HT 0.417 1.008 0 + 1804 WT1 310 TIP3 H2 HT 0.417 1.008 0 + 1805 WT1 311 TIP3 OH2 OT -0.834 15.9994 0 + 1806 WT1 311 TIP3 H1 HT 0.417 1.008 0 + 1807 WT1 311 TIP3 H2 HT 0.417 1.008 0 + 1808 WT1 312 TIP3 OH2 OT -0.834 15.9994 0 + 1809 WT1 312 TIP3 H1 HT 0.417 1.008 0 + 1810 WT1 312 TIP3 H2 HT 0.417 1.008 0 + 1811 WT1 313 TIP3 OH2 OT -0.834 15.9994 0 + 1812 WT1 313 TIP3 H1 HT 0.417 1.008 0 + 1813 WT1 313 TIP3 H2 HT 0.417 1.008 0 + 1814 WT1 314 TIP3 OH2 OT -0.834 15.9994 0 + 1815 WT1 314 TIP3 H1 HT 0.417 1.008 0 + 1816 WT1 314 TIP3 H2 HT 0.417 1.008 0 + 1817 WT1 316 TIP3 OH2 OT -0.834 15.9994 0 + 1818 WT1 316 TIP3 H1 HT 0.417 1.008 0 + 1819 WT1 316 TIP3 H2 HT 0.417 1.008 0 + 1820 WT1 317 TIP3 OH2 OT -0.834 15.9994 0 + 1821 WT1 317 TIP3 H1 HT 0.417 1.008 0 + 1822 WT1 317 TIP3 H2 HT 0.417 1.008 0 + 1823 WT1 318 TIP3 OH2 OT -0.834 15.9994 0 + 1824 WT1 318 TIP3 H1 HT 0.417 1.008 0 + 1825 WT1 318 TIP3 H2 HT 0.417 1.008 0 + 1826 WT1 319 TIP3 OH2 OT -0.834 15.9994 0 + 1827 WT1 319 TIP3 H1 HT 0.417 1.008 0 + 1828 WT1 319 TIP3 H2 HT 0.417 1.008 0 + 1829 WT1 320 TIP3 OH2 OT -0.834 15.9994 0 + 1830 WT1 320 TIP3 H1 HT 0.417 1.008 0 + 1831 WT1 320 TIP3 H2 HT 0.417 1.008 0 + 1832 WT1 321 TIP3 OH2 OT -0.834 15.9994 0 + 1833 WT1 321 TIP3 H1 HT 0.417 1.008 0 + 1834 WT1 321 TIP3 H2 HT 0.417 1.008 0 + 1835 WT1 322 TIP3 OH2 OT -0.834 15.9994 0 + 1836 WT1 322 TIP3 H1 HT 0.417 1.008 0 + 1837 WT1 322 TIP3 H2 HT 0.417 1.008 0 + 1838 WT1 324 TIP3 OH2 OT -0.834 15.9994 0 + 1839 WT1 324 TIP3 H1 HT 0.417 1.008 0 + 1840 WT1 324 TIP3 H2 HT 0.417 1.008 0 + 1841 WT1 325 TIP3 OH2 OT -0.834 15.9994 0 + 1842 WT1 325 TIP3 H1 HT 0.417 1.008 0 + 1843 WT1 325 TIP3 H2 HT 0.417 1.008 0 + 1844 WT1 326 TIP3 OH2 OT -0.834 15.9994 0 + 1845 WT1 326 TIP3 H1 HT 0.417 1.008 0 + 1846 WT1 326 TIP3 H2 HT 0.417 1.008 0 + 1847 WT1 327 TIP3 OH2 OT -0.834 15.9994 0 + 1848 WT1 327 TIP3 H1 HT 0.417 1.008 0 + 1849 WT1 327 TIP3 H2 HT 0.417 1.008 0 + 1850 WT1 328 TIP3 OH2 OT -0.834 15.9994 0 + 1851 WT1 328 TIP3 H1 HT 0.417 1.008 0 + 1852 WT1 328 TIP3 H2 HT 0.417 1.008 0 + 1853 WT1 329 TIP3 OH2 OT -0.834 15.9994 0 + 1854 WT1 329 TIP3 H1 HT 0.417 1.008 0 + 1855 WT1 329 TIP3 H2 HT 0.417 1.008 0 + 1856 WT1 330 TIP3 OH2 OT -0.834 15.9994 0 + 1857 WT1 330 TIP3 H1 HT 0.417 1.008 0 + 1858 WT1 330 TIP3 H2 HT 0.417 1.008 0 + 1859 WT1 331 TIP3 OH2 OT -0.834 15.9994 0 + 1860 WT1 331 TIP3 H1 HT 0.417 1.008 0 + 1861 WT1 331 TIP3 H2 HT 0.417 1.008 0 + 1862 WT1 332 TIP3 OH2 OT -0.834 15.9994 0 + 1863 WT1 332 TIP3 H1 HT 0.417 1.008 0 + 1864 WT1 332 TIP3 H2 HT 0.417 1.008 0 + 1865 WT1 333 TIP3 OH2 OT -0.834 15.9994 0 + 1866 WT1 333 TIP3 H1 HT 0.417 1.008 0 + 1867 WT1 333 TIP3 H2 HT 0.417 1.008 0 + 1868 WT1 334 TIP3 OH2 OT -0.834 15.9994 0 + 1869 WT1 334 TIP3 H1 HT 0.417 1.008 0 + 1870 WT1 334 TIP3 H2 HT 0.417 1.008 0 + 1871 WT1 335 TIP3 OH2 OT -0.834 15.9994 0 + 1872 WT1 335 TIP3 H1 HT 0.417 1.008 0 + 1873 WT1 335 TIP3 H2 HT 0.417 1.008 0 + 1874 WT1 336 TIP3 OH2 OT -0.834 15.9994 0 + 1875 WT1 336 TIP3 H1 HT 0.417 1.008 0 + 1876 WT1 336 TIP3 H2 HT 0.417 1.008 0 + 1877 WT1 337 TIP3 OH2 OT -0.834 15.9994 0 + 1878 WT1 337 TIP3 H1 HT 0.417 1.008 0 + 1879 WT1 337 TIP3 H2 HT 0.417 1.008 0 + 1880 WT1 338 TIP3 OH2 OT -0.834 15.9994 0 + 1881 WT1 338 TIP3 H1 HT 0.417 1.008 0 + 1882 WT1 338 TIP3 H2 HT 0.417 1.008 0 + 1883 WT1 339 TIP3 OH2 OT -0.834 15.9994 0 + 1884 WT1 339 TIP3 H1 HT 0.417 1.008 0 + 1885 WT1 339 TIP3 H2 HT 0.417 1.008 0 + 1886 WT1 340 TIP3 OH2 OT -0.834 15.9994 0 + 1887 WT1 340 TIP3 H1 HT 0.417 1.008 0 + 1888 WT1 340 TIP3 H2 HT 0.417 1.008 0 + 1889 WT1 341 TIP3 OH2 OT -0.834 15.9994 0 + 1890 WT1 341 TIP3 H1 HT 0.417 1.008 0 + 1891 WT1 341 TIP3 H2 HT 0.417 1.008 0 + 1892 WT1 342 TIP3 OH2 OT -0.834 15.9994 0 + 1893 WT1 342 TIP3 H1 HT 0.417 1.008 0 + 1894 WT1 342 TIP3 H2 HT 0.417 1.008 0 + 1895 WT1 343 TIP3 OH2 OT -0.834 15.9994 0 + 1896 WT1 343 TIP3 H1 HT 0.417 1.008 0 + 1897 WT1 343 TIP3 H2 HT 0.417 1.008 0 + 1898 WT1 344 TIP3 OH2 OT -0.834 15.9994 0 + 1899 WT1 344 TIP3 H1 HT 0.417 1.008 0 + 1900 WT1 344 TIP3 H2 HT 0.417 1.008 0 + 1901 WT1 345 TIP3 OH2 OT -0.834 15.9994 0 + 1902 WT1 345 TIP3 H1 HT 0.417 1.008 0 + 1903 WT1 345 TIP3 H2 HT 0.417 1.008 0 + 1904 WT1 346 TIP3 OH2 OT -0.834 15.9994 0 + 1905 WT1 346 TIP3 H1 HT 0.417 1.008 0 + 1906 WT1 346 TIP3 H2 HT 0.417 1.008 0 + 1907 WT1 347 TIP3 OH2 OT -0.834 15.9994 0 + 1908 WT1 347 TIP3 H1 HT 0.417 1.008 0 + 1909 WT1 347 TIP3 H2 HT 0.417 1.008 0 + 1910 WT1 348 TIP3 OH2 OT -0.834 15.9994 0 + 1911 WT1 348 TIP3 H1 HT 0.417 1.008 0 + 1912 WT1 348 TIP3 H2 HT 0.417 1.008 0 + 1913 WT1 349 TIP3 OH2 OT -0.834 15.9994 0 + 1914 WT1 349 TIP3 H1 HT 0.417 1.008 0 + 1915 WT1 349 TIP3 H2 HT 0.417 1.008 0 + 1916 WT1 350 TIP3 OH2 OT -0.834 15.9994 0 + 1917 WT1 350 TIP3 H1 HT 0.417 1.008 0 + 1918 WT1 350 TIP3 H2 HT 0.417 1.008 0 + 1919 WT1 351 TIP3 OH2 OT -0.834 15.9994 0 + 1920 WT1 351 TIP3 H1 HT 0.417 1.008 0 + 1921 WT1 351 TIP3 H2 HT 0.417 1.008 0 + 1922 WT1 352 TIP3 OH2 OT -0.834 15.9994 0 + 1923 WT1 352 TIP3 H1 HT 0.417 1.008 0 + 1924 WT1 352 TIP3 H2 HT 0.417 1.008 0 + 1925 WT1 353 TIP3 OH2 OT -0.834 15.9994 0 + 1926 WT1 353 TIP3 H1 HT 0.417 1.008 0 + 1927 WT1 353 TIP3 H2 HT 0.417 1.008 0 + 1928 WT1 354 TIP3 OH2 OT -0.834 15.9994 0 + 1929 WT1 354 TIP3 H1 HT 0.417 1.008 0 + 1930 WT1 354 TIP3 H2 HT 0.417 1.008 0 + 1931 WT1 355 TIP3 OH2 OT -0.834 15.9994 0 + 1932 WT1 355 TIP3 H1 HT 0.417 1.008 0 + 1933 WT1 355 TIP3 H2 HT 0.417 1.008 0 + 1934 WT1 356 TIP3 OH2 OT -0.834 15.9994 0 + 1935 WT1 356 TIP3 H1 HT 0.417 1.008 0 + 1936 WT1 356 TIP3 H2 HT 0.417 1.008 0 + 1937 WT1 357 TIP3 OH2 OT -0.834 15.9994 0 + 1938 WT1 357 TIP3 H1 HT 0.417 1.008 0 + 1939 WT1 357 TIP3 H2 HT 0.417 1.008 0 + 1940 WT1 358 TIP3 OH2 OT -0.834 15.9994 0 + 1941 WT1 358 TIP3 H1 HT 0.417 1.008 0 + 1942 WT1 358 TIP3 H2 HT 0.417 1.008 0 + 1943 WT1 359 TIP3 OH2 OT -0.834 15.9994 0 + 1944 WT1 359 TIP3 H1 HT 0.417 1.008 0 + 1945 WT1 359 TIP3 H2 HT 0.417 1.008 0 + 1946 WT1 360 TIP3 OH2 OT -0.834 15.9994 0 + 1947 WT1 360 TIP3 H1 HT 0.417 1.008 0 + 1948 WT1 360 TIP3 H2 HT 0.417 1.008 0 + 1949 WT1 361 TIP3 OH2 OT -0.834 15.9994 0 + 1950 WT1 361 TIP3 H1 HT 0.417 1.008 0 + 1951 WT1 361 TIP3 H2 HT 0.417 1.008 0 + 1952 WT1 362 TIP3 OH2 OT -0.834 15.9994 0 + 1953 WT1 362 TIP3 H1 HT 0.417 1.008 0 + 1954 WT1 362 TIP3 H2 HT 0.417 1.008 0 + 1955 WT1 363 TIP3 OH2 OT -0.834 15.9994 0 + 1956 WT1 363 TIP3 H1 HT 0.417 1.008 0 + 1957 WT1 363 TIP3 H2 HT 0.417 1.008 0 + 1958 WT1 364 TIP3 OH2 OT -0.834 15.9994 0 + 1959 WT1 364 TIP3 H1 HT 0.417 1.008 0 + 1960 WT1 364 TIP3 H2 HT 0.417 1.008 0 + 1961 WT1 365 TIP3 OH2 OT -0.834 15.9994 0 + 1962 WT1 365 TIP3 H1 HT 0.417 1.008 0 + 1963 WT1 365 TIP3 H2 HT 0.417 1.008 0 + 1964 WT1 366 TIP3 OH2 OT -0.834 15.9994 0 + 1965 WT1 366 TIP3 H1 HT 0.417 1.008 0 + 1966 WT1 366 TIP3 H2 HT 0.417 1.008 0 + 1967 WT1 367 TIP3 OH2 OT -0.834 15.9994 0 + 1968 WT1 367 TIP3 H1 HT 0.417 1.008 0 + 1969 WT1 367 TIP3 H2 HT 0.417 1.008 0 + 1970 WT1 368 TIP3 OH2 OT -0.834 15.9994 0 + 1971 WT1 368 TIP3 H1 HT 0.417 1.008 0 + 1972 WT1 368 TIP3 H2 HT 0.417 1.008 0 + 1973 WT1 369 TIP3 OH2 OT -0.834 15.9994 0 + 1974 WT1 369 TIP3 H1 HT 0.417 1.008 0 + 1975 WT1 369 TIP3 H2 HT 0.417 1.008 0 + 1976 WT1 370 TIP3 OH2 OT -0.834 15.9994 0 + 1977 WT1 370 TIP3 H1 HT 0.417 1.008 0 + 1978 WT1 370 TIP3 H2 HT 0.417 1.008 0 + 1979 WT1 371 TIP3 OH2 OT -0.834 15.9994 0 + 1980 WT1 371 TIP3 H1 HT 0.417 1.008 0 + 1981 WT1 371 TIP3 H2 HT 0.417 1.008 0 + 1982 WT1 372 TIP3 OH2 OT -0.834 15.9994 0 + 1983 WT1 372 TIP3 H1 HT 0.417 1.008 0 + 1984 WT1 372 TIP3 H2 HT 0.417 1.008 0 + 1985 WT1 373 TIP3 OH2 OT -0.834 15.9994 0 + 1986 WT1 373 TIP3 H1 HT 0.417 1.008 0 + 1987 WT1 373 TIP3 H2 HT 0.417 1.008 0 + 1988 WT1 374 TIP3 OH2 OT -0.834 15.9994 0 + 1989 WT1 374 TIP3 H1 HT 0.417 1.008 0 + 1990 WT1 374 TIP3 H2 HT 0.417 1.008 0 + 1991 WT1 375 TIP3 OH2 OT -0.834 15.9994 0 + 1992 WT1 375 TIP3 H1 HT 0.417 1.008 0 + 1993 WT1 375 TIP3 H2 HT 0.417 1.008 0 + 1994 WT1 376 TIP3 OH2 OT -0.834 15.9994 0 + 1995 WT1 376 TIP3 H1 HT 0.417 1.008 0 + 1996 WT1 376 TIP3 H2 HT 0.417 1.008 0 + 1997 WT1 377 TIP3 OH2 OT -0.834 15.9994 0 + 1998 WT1 377 TIP3 H1 HT 0.417 1.008 0 + 1999 WT1 377 TIP3 H2 HT 0.417 1.008 0 + 2000 WT1 378 TIP3 OH2 OT -0.834 15.9994 0 + 2001 WT1 378 TIP3 H1 HT 0.417 1.008 0 + 2002 WT1 378 TIP3 H2 HT 0.417 1.008 0 + 2003 WT1 379 TIP3 OH2 OT -0.834 15.9994 0 + 2004 WT1 379 TIP3 H1 HT 0.417 1.008 0 + 2005 WT1 379 TIP3 H2 HT 0.417 1.008 0 + 2006 WT1 380 TIP3 OH2 OT -0.834 15.9994 0 + 2007 WT1 380 TIP3 H1 HT 0.417 1.008 0 + 2008 WT1 380 TIP3 H2 HT 0.417 1.008 0 + 2009 WT1 381 TIP3 OH2 OT -0.834 15.9994 0 + 2010 WT1 381 TIP3 H1 HT 0.417 1.008 0 + 2011 WT1 381 TIP3 H2 HT 0.417 1.008 0 + 2012 WT1 382 TIP3 OH2 OT -0.834 15.9994 0 + 2013 WT1 382 TIP3 H1 HT 0.417 1.008 0 + 2014 WT1 382 TIP3 H2 HT 0.417 1.008 0 + 2015 WT1 383 TIP3 OH2 OT -0.834 15.9994 0 + 2016 WT1 383 TIP3 H1 HT 0.417 1.008 0 + 2017 WT1 383 TIP3 H2 HT 0.417 1.008 0 + 2018 WT1 384 TIP3 OH2 OT -0.834 15.9994 0 + 2019 WT1 384 TIP3 H1 HT 0.417 1.008 0 + 2020 WT1 384 TIP3 H2 HT 0.417 1.008 0 + 2021 WT1 385 TIP3 OH2 OT -0.834 15.9994 0 + 2022 WT1 385 TIP3 H1 HT 0.417 1.008 0 + 2023 WT1 385 TIP3 H2 HT 0.417 1.008 0 + 2024 WT1 386 TIP3 OH2 OT -0.834 15.9994 0 + 2025 WT1 386 TIP3 H1 HT 0.417 1.008 0 + 2026 WT1 386 TIP3 H2 HT 0.417 1.008 0 + 2027 WT1 387 TIP3 OH2 OT -0.834 15.9994 0 + 2028 WT1 387 TIP3 H1 HT 0.417 1.008 0 + 2029 WT1 387 TIP3 H2 HT 0.417 1.008 0 + 2030 WT1 388 TIP3 OH2 OT -0.834 15.9994 0 + 2031 WT1 388 TIP3 H1 HT 0.417 1.008 0 + 2032 WT1 388 TIP3 H2 HT 0.417 1.008 0 + 2033 WT1 389 TIP3 OH2 OT -0.834 15.9994 0 + 2034 WT1 389 TIP3 H1 HT 0.417 1.008 0 + 2035 WT1 389 TIP3 H2 HT 0.417 1.008 0 + 2036 WT1 390 TIP3 OH2 OT -0.834 15.9994 0 + 2037 WT1 390 TIP3 H1 HT 0.417 1.008 0 + 2038 WT1 390 TIP3 H2 HT 0.417 1.008 0 + 2039 WT1 391 TIP3 OH2 OT -0.834 15.9994 0 + 2040 WT1 391 TIP3 H1 HT 0.417 1.008 0 + 2041 WT1 391 TIP3 H2 HT 0.417 1.008 0 + 2042 WT1 392 TIP3 OH2 OT -0.834 15.9994 0 + 2043 WT1 392 TIP3 H1 HT 0.417 1.008 0 + 2044 WT1 392 TIP3 H2 HT 0.417 1.008 0 + 2045 WT1 393 TIP3 OH2 OT -0.834 15.9994 0 + 2046 WT1 393 TIP3 H1 HT 0.417 1.008 0 + 2047 WT1 393 TIP3 H2 HT 0.417 1.008 0 + 2048 WT1 394 TIP3 OH2 OT -0.834 15.9994 0 + 2049 WT1 394 TIP3 H1 HT 0.417 1.008 0 + 2050 WT1 394 TIP3 H2 HT 0.417 1.008 0 + 2051 WT1 395 TIP3 OH2 OT -0.834 15.9994 0 + 2052 WT1 395 TIP3 H1 HT 0.417 1.008 0 + 2053 WT1 395 TIP3 H2 HT 0.417 1.008 0 + 2054 WT1 396 TIP3 OH2 OT -0.834 15.9994 0 + 2055 WT1 396 TIP3 H1 HT 0.417 1.008 0 + 2056 WT1 396 TIP3 H2 HT 0.417 1.008 0 + 2057 WT1 397 TIP3 OH2 OT -0.834 15.9994 0 + 2058 WT1 397 TIP3 H1 HT 0.417 1.008 0 + 2059 WT1 397 TIP3 H2 HT 0.417 1.008 0 + 2060 WT1 399 TIP3 OH2 OT -0.834 15.9994 0 + 2061 WT1 399 TIP3 H1 HT 0.417 1.008 0 + 2062 WT1 399 TIP3 H2 HT 0.417 1.008 0 + 2063 WT1 400 TIP3 OH2 OT -0.834 15.9994 0 + 2064 WT1 400 TIP3 H1 HT 0.417 1.008 0 + 2065 WT1 400 TIP3 H2 HT 0.417 1.008 0 + 2066 WT1 401 TIP3 OH2 OT -0.834 15.9994 0 + 2067 WT1 401 TIP3 H1 HT 0.417 1.008 0 + 2068 WT1 401 TIP3 H2 HT 0.417 1.008 0 + 2069 WT1 402 TIP3 OH2 OT -0.834 15.9994 0 + 2070 WT1 402 TIP3 H1 HT 0.417 1.008 0 + 2071 WT1 402 TIP3 H2 HT 0.417 1.008 0 + 2072 WT1 403 TIP3 OH2 OT -0.834 15.9994 0 + 2073 WT1 403 TIP3 H1 HT 0.417 1.008 0 + 2074 WT1 403 TIP3 H2 HT 0.417 1.008 0 + 2075 WT1 404 TIP3 OH2 OT -0.834 15.9994 0 + 2076 WT1 404 TIP3 H1 HT 0.417 1.008 0 + 2077 WT1 404 TIP3 H2 HT 0.417 1.008 0 + 2078 WT1 405 TIP3 OH2 OT -0.834 15.9994 0 + 2079 WT1 405 TIP3 H1 HT 0.417 1.008 0 + 2080 WT1 405 TIP3 H2 HT 0.417 1.008 0 + 2081 WT1 406 TIP3 OH2 OT -0.834 15.9994 0 + 2082 WT1 406 TIP3 H1 HT 0.417 1.008 0 + 2083 WT1 406 TIP3 H2 HT 0.417 1.008 0 + 2084 WT1 407 TIP3 OH2 OT -0.834 15.9994 0 + 2085 WT1 407 TIP3 H1 HT 0.417 1.008 0 + 2086 WT1 407 TIP3 H2 HT 0.417 1.008 0 + 2087 WT1 408 TIP3 OH2 OT -0.834 15.9994 0 + 2088 WT1 408 TIP3 H1 HT 0.417 1.008 0 + 2089 WT1 408 TIP3 H2 HT 0.417 1.008 0 + 2090 WT1 409 TIP3 OH2 OT -0.834 15.9994 0 + 2091 WT1 409 TIP3 H1 HT 0.417 1.008 0 + 2092 WT1 409 TIP3 H2 HT 0.417 1.008 0 + 2093 WT1 411 TIP3 OH2 OT -0.834 15.9994 0 + 2094 WT1 411 TIP3 H1 HT 0.417 1.008 0 + 2095 WT1 411 TIP3 H2 HT 0.417 1.008 0 + 2096 WT1 412 TIP3 OH2 OT -0.834 15.9994 0 + 2097 WT1 412 TIP3 H1 HT 0.417 1.008 0 + 2098 WT1 412 TIP3 H2 HT 0.417 1.008 0 + 2099 WT1 413 TIP3 OH2 OT -0.834 15.9994 0 + 2100 WT1 413 TIP3 H1 HT 0.417 1.008 0 + 2101 WT1 413 TIP3 H2 HT 0.417 1.008 0 + 2102 WT1 414 TIP3 OH2 OT -0.834 15.9994 0 + 2103 WT1 414 TIP3 H1 HT 0.417 1.008 0 + 2104 WT1 414 TIP3 H2 HT 0.417 1.008 0 + 2105 WT1 415 TIP3 OH2 OT -0.834 15.9994 0 + 2106 WT1 415 TIP3 H1 HT 0.417 1.008 0 + 2107 WT1 415 TIP3 H2 HT 0.417 1.008 0 + 2108 WT1 417 TIP3 OH2 OT -0.834 15.9994 0 + 2109 WT1 417 TIP3 H1 HT 0.417 1.008 0 + 2110 WT1 417 TIP3 H2 HT 0.417 1.008 0 + 2111 WT1 418 TIP3 OH2 OT -0.834 15.9994 0 + 2112 WT1 418 TIP3 H1 HT 0.417 1.008 0 + 2113 WT1 418 TIP3 H2 HT 0.417 1.008 0 + 2114 WT1 419 TIP3 OH2 OT -0.834 15.9994 0 + 2115 WT1 419 TIP3 H1 HT 0.417 1.008 0 + 2116 WT1 419 TIP3 H2 HT 0.417 1.008 0 + 2117 WT1 420 TIP3 OH2 OT -0.834 15.9994 0 + 2118 WT1 420 TIP3 H1 HT 0.417 1.008 0 + 2119 WT1 420 TIP3 H2 HT 0.417 1.008 0 + 2120 WT1 421 TIP3 OH2 OT -0.834 15.9994 0 + 2121 WT1 421 TIP3 H1 HT 0.417 1.008 0 + 2122 WT1 421 TIP3 H2 HT 0.417 1.008 0 + 2123 WT1 422 TIP3 OH2 OT -0.834 15.9994 0 + 2124 WT1 422 TIP3 H1 HT 0.417 1.008 0 + 2125 WT1 422 TIP3 H2 HT 0.417 1.008 0 + 2126 WT1 423 TIP3 OH2 OT -0.834 15.9994 0 + 2127 WT1 423 TIP3 H1 HT 0.417 1.008 0 + 2128 WT1 423 TIP3 H2 HT 0.417 1.008 0 + 2129 WT1 424 TIP3 OH2 OT -0.834 15.9994 0 + 2130 WT1 424 TIP3 H1 HT 0.417 1.008 0 + 2131 WT1 424 TIP3 H2 HT 0.417 1.008 0 + 2132 WT1 425 TIP3 OH2 OT -0.834 15.9994 0 + 2133 WT1 425 TIP3 H1 HT 0.417 1.008 0 + 2134 WT1 425 TIP3 H2 HT 0.417 1.008 0 + 2135 WT1 426 TIP3 OH2 OT -0.834 15.9994 0 + 2136 WT1 426 TIP3 H1 HT 0.417 1.008 0 + 2137 WT1 426 TIP3 H2 HT 0.417 1.008 0 + 2138 WT1 427 TIP3 OH2 OT -0.834 15.9994 0 + 2139 WT1 427 TIP3 H1 HT 0.417 1.008 0 + 2140 WT1 427 TIP3 H2 HT 0.417 1.008 0 + 2141 WT1 428 TIP3 OH2 OT -0.834 15.9994 0 + 2142 WT1 428 TIP3 H1 HT 0.417 1.008 0 + 2143 WT1 428 TIP3 H2 HT 0.417 1.008 0 + 2144 WT1 429 TIP3 OH2 OT -0.834 15.9994 0 + 2145 WT1 429 TIP3 H1 HT 0.417 1.008 0 + 2146 WT1 429 TIP3 H2 HT 0.417 1.008 0 + 2147 WT1 430 TIP3 OH2 OT -0.834 15.9994 0 + 2148 WT1 430 TIP3 H1 HT 0.417 1.008 0 + 2149 WT1 430 TIP3 H2 HT 0.417 1.008 0 + 2150 WT1 431 TIP3 OH2 OT -0.834 15.9994 0 + 2151 WT1 431 TIP3 H1 HT 0.417 1.008 0 + 2152 WT1 431 TIP3 H2 HT 0.417 1.008 0 + 2153 WT1 432 TIP3 OH2 OT -0.834 15.9994 0 + 2154 WT1 432 TIP3 H1 HT 0.417 1.008 0 + 2155 WT1 432 TIP3 H2 HT 0.417 1.008 0 + 2156 WT1 433 TIP3 OH2 OT -0.834 15.9994 0 + 2157 WT1 433 TIP3 H1 HT 0.417 1.008 0 + 2158 WT1 433 TIP3 H2 HT 0.417 1.008 0 + 2159 WT1 434 TIP3 OH2 OT -0.834 15.9994 0 + 2160 WT1 434 TIP3 H1 HT 0.417 1.008 0 + 2161 WT1 434 TIP3 H2 HT 0.417 1.008 0 + 2162 WT1 435 TIP3 OH2 OT -0.834 15.9994 0 + 2163 WT1 435 TIP3 H1 HT 0.417 1.008 0 + 2164 WT1 435 TIP3 H2 HT 0.417 1.008 0 + 2165 WT1 436 TIP3 OH2 OT -0.834 15.9994 0 + 2166 WT1 436 TIP3 H1 HT 0.417 1.008 0 + 2167 WT1 436 TIP3 H2 HT 0.417 1.008 0 + 2168 WT1 437 TIP3 OH2 OT -0.834 15.9994 0 + 2169 WT1 437 TIP3 H1 HT 0.417 1.008 0 + 2170 WT1 437 TIP3 H2 HT 0.417 1.008 0 + 2171 WT1 438 TIP3 OH2 OT -0.834 15.9994 0 + 2172 WT1 438 TIP3 H1 HT 0.417 1.008 0 + 2173 WT1 438 TIP3 H2 HT 0.417 1.008 0 + 2174 WT1 439 TIP3 OH2 OT -0.834 15.9994 0 + 2175 WT1 439 TIP3 H1 HT 0.417 1.008 0 + 2176 WT1 439 TIP3 H2 HT 0.417 1.008 0 + 2177 WT1 440 TIP3 OH2 OT -0.834 15.9994 0 + 2178 WT1 440 TIP3 H1 HT 0.417 1.008 0 + 2179 WT1 440 TIP3 H2 HT 0.417 1.008 0 + 2180 WT1 441 TIP3 OH2 OT -0.834 15.9994 0 + 2181 WT1 441 TIP3 H1 HT 0.417 1.008 0 + 2182 WT1 441 TIP3 H2 HT 0.417 1.008 0 + 2183 WT1 442 TIP3 OH2 OT -0.834 15.9994 0 + 2184 WT1 442 TIP3 H1 HT 0.417 1.008 0 + 2185 WT1 442 TIP3 H2 HT 0.417 1.008 0 + 2186 WT1 443 TIP3 OH2 OT -0.834 15.9994 0 + 2187 WT1 443 TIP3 H1 HT 0.417 1.008 0 + 2188 WT1 443 TIP3 H2 HT 0.417 1.008 0 + 2189 WT1 444 TIP3 OH2 OT -0.834 15.9994 0 + 2190 WT1 444 TIP3 H1 HT 0.417 1.008 0 + 2191 WT1 444 TIP3 H2 HT 0.417 1.008 0 + 2192 WT1 446 TIP3 OH2 OT -0.834 15.9994 0 + 2193 WT1 446 TIP3 H1 HT 0.417 1.008 0 + 2194 WT1 446 TIP3 H2 HT 0.417 1.008 0 + 2195 WT1 448 TIP3 OH2 OT -0.834 15.9994 0 + 2196 WT1 448 TIP3 H1 HT 0.417 1.008 0 + 2197 WT1 448 TIP3 H2 HT 0.417 1.008 0 + 2198 WT1 450 TIP3 OH2 OT -0.834 15.9994 0 + 2199 WT1 450 TIP3 H1 HT 0.417 1.008 0 + 2200 WT1 450 TIP3 H2 HT 0.417 1.008 0 + 2201 WT1 451 TIP3 OH2 OT -0.834 15.9994 0 + 2202 WT1 451 TIP3 H1 HT 0.417 1.008 0 + 2203 WT1 451 TIP3 H2 HT 0.417 1.008 0 + 2204 WT1 452 TIP3 OH2 OT -0.834 15.9994 0 + 2205 WT1 452 TIP3 H1 HT 0.417 1.008 0 + 2206 WT1 452 TIP3 H2 HT 0.417 1.008 0 + 2207 WT1 453 TIP3 OH2 OT -0.834 15.9994 0 + 2208 WT1 453 TIP3 H1 HT 0.417 1.008 0 + 2209 WT1 453 TIP3 H2 HT 0.417 1.008 0 + 2210 WT1 454 TIP3 OH2 OT -0.834 15.9994 0 + 2211 WT1 454 TIP3 H1 HT 0.417 1.008 0 + 2212 WT1 454 TIP3 H2 HT 0.417 1.008 0 + 2213 WT1 455 TIP3 OH2 OT -0.834 15.9994 0 + 2214 WT1 455 TIP3 H1 HT 0.417 1.008 0 + 2215 WT1 455 TIP3 H2 HT 0.417 1.008 0 + 2216 WT1 456 TIP3 OH2 OT -0.834 15.9994 0 + 2217 WT1 456 TIP3 H1 HT 0.417 1.008 0 + 2218 WT1 456 TIP3 H2 HT 0.417 1.008 0 + 2219 WT1 457 TIP3 OH2 OT -0.834 15.9994 0 + 2220 WT1 457 TIP3 H1 HT 0.417 1.008 0 + 2221 WT1 457 TIP3 H2 HT 0.417 1.008 0 + 2222 WT1 458 TIP3 OH2 OT -0.834 15.9994 0 + 2223 WT1 458 TIP3 H1 HT 0.417 1.008 0 + 2224 WT1 458 TIP3 H2 HT 0.417 1.008 0 + 2225 WT1 459 TIP3 OH2 OT -0.834 15.9994 0 + 2226 WT1 459 TIP3 H1 HT 0.417 1.008 0 + 2227 WT1 459 TIP3 H2 HT 0.417 1.008 0 + 2228 WT1 460 TIP3 OH2 OT -0.834 15.9994 0 + 2229 WT1 460 TIP3 H1 HT 0.417 1.008 0 + 2230 WT1 460 TIP3 H2 HT 0.417 1.008 0 + 2231 WT1 461 TIP3 OH2 OT -0.834 15.9994 0 + 2232 WT1 461 TIP3 H1 HT 0.417 1.008 0 + 2233 WT1 461 TIP3 H2 HT 0.417 1.008 0 + 2234 WT1 462 TIP3 OH2 OT -0.834 15.9994 0 + 2235 WT1 462 TIP3 H1 HT 0.417 1.008 0 + 2236 WT1 462 TIP3 H2 HT 0.417 1.008 0 + 2237 WT1 463 TIP3 OH2 OT -0.834 15.9994 0 + 2238 WT1 463 TIP3 H1 HT 0.417 1.008 0 + 2239 WT1 463 TIP3 H2 HT 0.417 1.008 0 + 2240 WT1 464 TIP3 OH2 OT -0.834 15.9994 0 + 2241 WT1 464 TIP3 H1 HT 0.417 1.008 0 + 2242 WT1 464 TIP3 H2 HT 0.417 1.008 0 + 2243 WT1 465 TIP3 OH2 OT -0.834 15.9994 0 + 2244 WT1 465 TIP3 H1 HT 0.417 1.008 0 + 2245 WT1 465 TIP3 H2 HT 0.417 1.008 0 + 2246 WT1 466 TIP3 OH2 OT -0.834 15.9994 0 + 2247 WT1 466 TIP3 H1 HT 0.417 1.008 0 + 2248 WT1 466 TIP3 H2 HT 0.417 1.008 0 + 2249 WT1 467 TIP3 OH2 OT -0.834 15.9994 0 + 2250 WT1 467 TIP3 H1 HT 0.417 1.008 0 + 2251 WT1 467 TIP3 H2 HT 0.417 1.008 0 + 2252 WT1 468 TIP3 OH2 OT -0.834 15.9994 0 + 2253 WT1 468 TIP3 H1 HT 0.417 1.008 0 + 2254 WT1 468 TIP3 H2 HT 0.417 1.008 0 + 2255 WT1 469 TIP3 OH2 OT -0.834 15.9994 0 + 2256 WT1 469 TIP3 H1 HT 0.417 1.008 0 + 2257 WT1 469 TIP3 H2 HT 0.417 1.008 0 + 2258 WT1 470 TIP3 OH2 OT -0.834 15.9994 0 + 2259 WT1 470 TIP3 H1 HT 0.417 1.008 0 + 2260 WT1 470 TIP3 H2 HT 0.417 1.008 0 + 2261 WT1 471 TIP3 OH2 OT -0.834 15.9994 0 + 2262 WT1 471 TIP3 H1 HT 0.417 1.008 0 + 2263 WT1 471 TIP3 H2 HT 0.417 1.008 0 + 2264 WT1 472 TIP3 OH2 OT -0.834 15.9994 0 + 2265 WT1 472 TIP3 H1 HT 0.417 1.008 0 + 2266 WT1 472 TIP3 H2 HT 0.417 1.008 0 + 2267 WT1 473 TIP3 OH2 OT -0.834 15.9994 0 + 2268 WT1 473 TIP3 H1 HT 0.417 1.008 0 + 2269 WT1 473 TIP3 H2 HT 0.417 1.008 0 + 2270 WT1 474 TIP3 OH2 OT -0.834 15.9994 0 + 2271 WT1 474 TIP3 H1 HT 0.417 1.008 0 + 2272 WT1 474 TIP3 H2 HT 0.417 1.008 0 + 2273 WT1 475 TIP3 OH2 OT -0.834 15.9994 0 + 2274 WT1 475 TIP3 H1 HT 0.417 1.008 0 + 2275 WT1 475 TIP3 H2 HT 0.417 1.008 0 + 2276 WT1 476 TIP3 OH2 OT -0.834 15.9994 0 + 2277 WT1 476 TIP3 H1 HT 0.417 1.008 0 + 2278 WT1 476 TIP3 H2 HT 0.417 1.008 0 + 2279 WT1 477 TIP3 OH2 OT -0.834 15.9994 0 + 2280 WT1 477 TIP3 H1 HT 0.417 1.008 0 + 2281 WT1 477 TIP3 H2 HT 0.417 1.008 0 + 2282 WT1 478 TIP3 OH2 OT -0.834 15.9994 0 + 2283 WT1 478 TIP3 H1 HT 0.417 1.008 0 + 2284 WT1 478 TIP3 H2 HT 0.417 1.008 0 + 2285 WT1 479 TIP3 OH2 OT -0.834 15.9994 0 + 2286 WT1 479 TIP3 H1 HT 0.417 1.008 0 + 2287 WT1 479 TIP3 H2 HT 0.417 1.008 0 + 2288 WT1 480 TIP3 OH2 OT -0.834 15.9994 0 + 2289 WT1 480 TIP3 H1 HT 0.417 1.008 0 + 2290 WT1 480 TIP3 H2 HT 0.417 1.008 0 + 2291 WT1 481 TIP3 OH2 OT -0.834 15.9994 0 + 2292 WT1 481 TIP3 H1 HT 0.417 1.008 0 + 2293 WT1 481 TIP3 H2 HT 0.417 1.008 0 + 2294 WT1 482 TIP3 OH2 OT -0.834 15.9994 0 + 2295 WT1 482 TIP3 H1 HT 0.417 1.008 0 + 2296 WT1 482 TIP3 H2 HT 0.417 1.008 0 + 2297 WT1 483 TIP3 OH2 OT -0.834 15.9994 0 + 2298 WT1 483 TIP3 H1 HT 0.417 1.008 0 + 2299 WT1 483 TIP3 H2 HT 0.417 1.008 0 + 2300 WT1 484 TIP3 OH2 OT -0.834 15.9994 0 + 2301 WT1 484 TIP3 H1 HT 0.417 1.008 0 + 2302 WT1 484 TIP3 H2 HT 0.417 1.008 0 + 2303 WT1 485 TIP3 OH2 OT -0.834 15.9994 0 + 2304 WT1 485 TIP3 H1 HT 0.417 1.008 0 + 2305 WT1 485 TIP3 H2 HT 0.417 1.008 0 + 2306 WT1 486 TIP3 OH2 OT -0.834 15.9994 0 + 2307 WT1 486 TIP3 H1 HT 0.417 1.008 0 + 2308 WT1 486 TIP3 H2 HT 0.417 1.008 0 + 2309 WT1 487 TIP3 OH2 OT -0.834 15.9994 0 + 2310 WT1 487 TIP3 H1 HT 0.417 1.008 0 + 2311 WT1 487 TIP3 H2 HT 0.417 1.008 0 + 2312 WT1 488 TIP3 OH2 OT -0.834 15.9994 0 + 2313 WT1 488 TIP3 H1 HT 0.417 1.008 0 + 2314 WT1 488 TIP3 H2 HT 0.417 1.008 0 + 2315 WT1 489 TIP3 OH2 OT -0.834 15.9994 0 + 2316 WT1 489 TIP3 H1 HT 0.417 1.008 0 + 2317 WT1 489 TIP3 H2 HT 0.417 1.008 0 + 2318 WT1 490 TIP3 OH2 OT -0.834 15.9994 0 + 2319 WT1 490 TIP3 H1 HT 0.417 1.008 0 + 2320 WT1 490 TIP3 H2 HT 0.417 1.008 0 + 2321 WT1 491 TIP3 OH2 OT -0.834 15.9994 0 + 2322 WT1 491 TIP3 H1 HT 0.417 1.008 0 + 2323 WT1 491 TIP3 H2 HT 0.417 1.008 0 + 2324 WT1 492 TIP3 OH2 OT -0.834 15.9994 0 + 2325 WT1 492 TIP3 H1 HT 0.417 1.008 0 + 2326 WT1 492 TIP3 H2 HT 0.417 1.008 0 + 2327 WT1 493 TIP3 OH2 OT -0.834 15.9994 0 + 2328 WT1 493 TIP3 H1 HT 0.417 1.008 0 + 2329 WT1 493 TIP3 H2 HT 0.417 1.008 0 + 2330 WT1 494 TIP3 OH2 OT -0.834 15.9994 0 + 2331 WT1 494 TIP3 H1 HT 0.417 1.008 0 + 2332 WT1 494 TIP3 H2 HT 0.417 1.008 0 + 2333 WT1 495 TIP3 OH2 OT -0.834 15.9994 0 + 2334 WT1 495 TIP3 H1 HT 0.417 1.008 0 + 2335 WT1 495 TIP3 H2 HT 0.417 1.008 0 + 2336 WT1 496 TIP3 OH2 OT -0.834 15.9994 0 + 2337 WT1 496 TIP3 H1 HT 0.417 1.008 0 + 2338 WT1 496 TIP3 H2 HT 0.417 1.008 0 + 2339 WT1 497 TIP3 OH2 OT -0.834 15.9994 0 + 2340 WT1 497 TIP3 H1 HT 0.417 1.008 0 + 2341 WT1 497 TIP3 H2 HT 0.417 1.008 0 + 2342 WT1 498 TIP3 OH2 OT -0.834 15.9994 0 + 2343 WT1 498 TIP3 H1 HT 0.417 1.008 0 + 2344 WT1 498 TIP3 H2 HT 0.417 1.008 0 + 2345 WT1 499 TIP3 OH2 OT -0.834 15.9994 0 + 2346 WT1 499 TIP3 H1 HT 0.417 1.008 0 + 2347 WT1 499 TIP3 H2 HT 0.417 1.008 0 + 2348 WT1 500 TIP3 OH2 OT -0.834 15.9994 0 + 2349 WT1 500 TIP3 H1 HT 0.417 1.008 0 + 2350 WT1 500 TIP3 H2 HT 0.417 1.008 0 + 2351 WT1 501 TIP3 OH2 OT -0.834 15.9994 0 + 2352 WT1 501 TIP3 H1 HT 0.417 1.008 0 + 2353 WT1 501 TIP3 H2 HT 0.417 1.008 0 + 2354 WT1 502 TIP3 OH2 OT -0.834 15.9994 0 + 2355 WT1 502 TIP3 H1 HT 0.417 1.008 0 + 2356 WT1 502 TIP3 H2 HT 0.417 1.008 0 + 2357 WT1 503 TIP3 OH2 OT -0.834 15.9994 0 + 2358 WT1 503 TIP3 H1 HT 0.417 1.008 0 + 2359 WT1 503 TIP3 H2 HT 0.417 1.008 0 + 2360 WT1 504 TIP3 OH2 OT -0.834 15.9994 0 + 2361 WT1 504 TIP3 H1 HT 0.417 1.008 0 + 2362 WT1 504 TIP3 H2 HT 0.417 1.008 0 + 2363 WT1 505 TIP3 OH2 OT -0.834 15.9994 0 + 2364 WT1 505 TIP3 H1 HT 0.417 1.008 0 + 2365 WT1 505 TIP3 H2 HT 0.417 1.008 0 + 2366 WT1 506 TIP3 OH2 OT -0.834 15.9994 0 + 2367 WT1 506 TIP3 H1 HT 0.417 1.008 0 + 2368 WT1 506 TIP3 H2 HT 0.417 1.008 0 + 2369 WT1 507 TIP3 OH2 OT -0.834 15.9994 0 + 2370 WT1 507 TIP3 H1 HT 0.417 1.008 0 + 2371 WT1 507 TIP3 H2 HT 0.417 1.008 0 + 2372 WT1 508 TIP3 OH2 OT -0.834 15.9994 0 + 2373 WT1 508 TIP3 H1 HT 0.417 1.008 0 + 2374 WT1 508 TIP3 H2 HT 0.417 1.008 0 + 2375 WT1 509 TIP3 OH2 OT -0.834 15.9994 0 + 2376 WT1 509 TIP3 H1 HT 0.417 1.008 0 + 2377 WT1 509 TIP3 H2 HT 0.417 1.008 0 + 2378 WT1 510 TIP3 OH2 OT -0.834 15.9994 0 + 2379 WT1 510 TIP3 H1 HT 0.417 1.008 0 + 2380 WT1 510 TIP3 H2 HT 0.417 1.008 0 + 2381 WT1 511 TIP3 OH2 OT -0.834 15.9994 0 + 2382 WT1 511 TIP3 H1 HT 0.417 1.008 0 + 2383 WT1 511 TIP3 H2 HT 0.417 1.008 0 + 2384 WT1 512 TIP3 OH2 OT -0.834 15.9994 0 + 2385 WT1 512 TIP3 H1 HT 0.417 1.008 0 + 2386 WT1 512 TIP3 H2 HT 0.417 1.008 0 + 2387 WT1 513 TIP3 OH2 OT -0.834 15.9994 0 + 2388 WT1 513 TIP3 H1 HT 0.417 1.008 0 + 2389 WT1 513 TIP3 H2 HT 0.417 1.008 0 + 2390 WT1 514 TIP3 OH2 OT -0.834 15.9994 0 + 2391 WT1 514 TIP3 H1 HT 0.417 1.008 0 + 2392 WT1 514 TIP3 H2 HT 0.417 1.008 0 + 2393 WT1 515 TIP3 OH2 OT -0.834 15.9994 0 + 2394 WT1 515 TIP3 H1 HT 0.417 1.008 0 + 2395 WT1 515 TIP3 H2 HT 0.417 1.008 0 + 2396 WT1 516 TIP3 OH2 OT -0.834 15.9994 0 + 2397 WT1 516 TIP3 H1 HT 0.417 1.008 0 + 2398 WT1 516 TIP3 H2 HT 0.417 1.008 0 + 2399 WT1 517 TIP3 OH2 OT -0.834 15.9994 0 + 2400 WT1 517 TIP3 H1 HT 0.417 1.008 0 + 2401 WT1 517 TIP3 H2 HT 0.417 1.008 0 + 2402 WT1 518 TIP3 OH2 OT -0.834 15.9994 0 + 2403 WT1 518 TIP3 H1 HT 0.417 1.008 0 + 2404 WT1 518 TIP3 H2 HT 0.417 1.008 0 + 2405 WT1 519 TIP3 OH2 OT -0.834 15.9994 0 + 2406 WT1 519 TIP3 H1 HT 0.417 1.008 0 + 2407 WT1 519 TIP3 H2 HT 0.417 1.008 0 + 2408 WT1 521 TIP3 OH2 OT -0.834 15.9994 0 + 2409 WT1 521 TIP3 H1 HT 0.417 1.008 0 + 2410 WT1 521 TIP3 H2 HT 0.417 1.008 0 + 2411 WT1 522 TIP3 OH2 OT -0.834 15.9994 0 + 2412 WT1 522 TIP3 H1 HT 0.417 1.008 0 + 2413 WT1 522 TIP3 H2 HT 0.417 1.008 0 + 2414 WT1 523 TIP3 OH2 OT -0.834 15.9994 0 + 2415 WT1 523 TIP3 H1 HT 0.417 1.008 0 + 2416 WT1 523 TIP3 H2 HT 0.417 1.008 0 + 2417 WT1 524 TIP3 OH2 OT -0.834 15.9994 0 + 2418 WT1 524 TIP3 H1 HT 0.417 1.008 0 + 2419 WT1 524 TIP3 H2 HT 0.417 1.008 0 + 2420 WT1 525 TIP3 OH2 OT -0.834 15.9994 0 + 2421 WT1 525 TIP3 H1 HT 0.417 1.008 0 + 2422 WT1 525 TIP3 H2 HT 0.417 1.008 0 + 2423 WT1 526 TIP3 OH2 OT -0.834 15.9994 0 + 2424 WT1 526 TIP3 H1 HT 0.417 1.008 0 + 2425 WT1 526 TIP3 H2 HT 0.417 1.008 0 + 2426 WT1 527 TIP3 OH2 OT -0.834 15.9994 0 + 2427 WT1 527 TIP3 H1 HT 0.417 1.008 0 + 2428 WT1 527 TIP3 H2 HT 0.417 1.008 0 + 2429 WT1 528 TIP3 OH2 OT -0.834 15.9994 0 + 2430 WT1 528 TIP3 H1 HT 0.417 1.008 0 + 2431 WT1 528 TIP3 H2 HT 0.417 1.008 0 + 2432 WT1 529 TIP3 OH2 OT -0.834 15.9994 0 + 2433 WT1 529 TIP3 H1 HT 0.417 1.008 0 + 2434 WT1 529 TIP3 H2 HT 0.417 1.008 0 + 2435 WT1 530 TIP3 OH2 OT -0.834 15.9994 0 + 2436 WT1 530 TIP3 H1 HT 0.417 1.008 0 + 2437 WT1 530 TIP3 H2 HT 0.417 1.008 0 + 2438 WT1 531 TIP3 OH2 OT -0.834 15.9994 0 + 2439 WT1 531 TIP3 H1 HT 0.417 1.008 0 + 2440 WT1 531 TIP3 H2 HT 0.417 1.008 0 + 2441 WT1 532 TIP3 OH2 OT -0.834 15.9994 0 + 2442 WT1 532 TIP3 H1 HT 0.417 1.008 0 + 2443 WT1 532 TIP3 H2 HT 0.417 1.008 0 + 2444 WT1 533 TIP3 OH2 OT -0.834 15.9994 0 + 2445 WT1 533 TIP3 H1 HT 0.417 1.008 0 + 2446 WT1 533 TIP3 H2 HT 0.417 1.008 0 + 2447 WT1 534 TIP3 OH2 OT -0.834 15.9994 0 + 2448 WT1 534 TIP3 H1 HT 0.417 1.008 0 + 2449 WT1 534 TIP3 H2 HT 0.417 1.008 0 + 2450 WT1 535 TIP3 OH2 OT -0.834 15.9994 0 + 2451 WT1 535 TIP3 H1 HT 0.417 1.008 0 + 2452 WT1 535 TIP3 H2 HT 0.417 1.008 0 + 2453 WT1 536 TIP3 OH2 OT -0.834 15.9994 0 + 2454 WT1 536 TIP3 H1 HT 0.417 1.008 0 + 2455 WT1 536 TIP3 H2 HT 0.417 1.008 0 + 2456 WT1 537 TIP3 OH2 OT -0.834 15.9994 0 + 2457 WT1 537 TIP3 H1 HT 0.417 1.008 0 + 2458 WT1 537 TIP3 H2 HT 0.417 1.008 0 + 2459 WT1 538 TIP3 OH2 OT -0.834 15.9994 0 + 2460 WT1 538 TIP3 H1 HT 0.417 1.008 0 + 2461 WT1 538 TIP3 H2 HT 0.417 1.008 0 + 2462 WT1 539 TIP3 OH2 OT -0.834 15.9994 0 + 2463 WT1 539 TIP3 H1 HT 0.417 1.008 0 + 2464 WT1 539 TIP3 H2 HT 0.417 1.008 0 + 2465 WT1 540 TIP3 OH2 OT -0.834 15.9994 0 + 2466 WT1 540 TIP3 H1 HT 0.417 1.008 0 + 2467 WT1 540 TIP3 H2 HT 0.417 1.008 0 + 2468 WT1 541 TIP3 OH2 OT -0.834 15.9994 0 + 2469 WT1 541 TIP3 H1 HT 0.417 1.008 0 + 2470 WT1 541 TIP3 H2 HT 0.417 1.008 0 + 2471 WT1 542 TIP3 OH2 OT -0.834 15.9994 0 + 2472 WT1 542 TIP3 H1 HT 0.417 1.008 0 + 2473 WT1 542 TIP3 H2 HT 0.417 1.008 0 + 2474 WT1 543 TIP3 OH2 OT -0.834 15.9994 0 + 2475 WT1 543 TIP3 H1 HT 0.417 1.008 0 + 2476 WT1 543 TIP3 H2 HT 0.417 1.008 0 + 2477 WT1 544 TIP3 OH2 OT -0.834 15.9994 0 + 2478 WT1 544 TIP3 H1 HT 0.417 1.008 0 + 2479 WT1 544 TIP3 H2 HT 0.417 1.008 0 + 2480 WT1 545 TIP3 OH2 OT -0.834 15.9994 0 + 2481 WT1 545 TIP3 H1 HT 0.417 1.008 0 + 2482 WT1 545 TIP3 H2 HT 0.417 1.008 0 + 2483 WT1 546 TIP3 OH2 OT -0.834 15.9994 0 + 2484 WT1 546 TIP3 H1 HT 0.417 1.008 0 + 2485 WT1 546 TIP3 H2 HT 0.417 1.008 0 + 2486 WT1 547 TIP3 OH2 OT -0.834 15.9994 0 + 2487 WT1 547 TIP3 H1 HT 0.417 1.008 0 + 2488 WT1 547 TIP3 H2 HT 0.417 1.008 0 + 2489 WT1 549 TIP3 OH2 OT -0.834 15.9994 0 + 2490 WT1 549 TIP3 H1 HT 0.417 1.008 0 + 2491 WT1 549 TIP3 H2 HT 0.417 1.008 0 + 2492 WT1 551 TIP3 OH2 OT -0.834 15.9994 0 + 2493 WT1 551 TIP3 H1 HT 0.417 1.008 0 + 2494 WT1 551 TIP3 H2 HT 0.417 1.008 0 + 2495 WT1 552 TIP3 OH2 OT -0.834 15.9994 0 + 2496 WT1 552 TIP3 H1 HT 0.417 1.008 0 + 2497 WT1 552 TIP3 H2 HT 0.417 1.008 0 + 2498 WT1 553 TIP3 OH2 OT -0.834 15.9994 0 + 2499 WT1 553 TIP3 H1 HT 0.417 1.008 0 + 2500 WT1 553 TIP3 H2 HT 0.417 1.008 0 + 2501 WT1 554 TIP3 OH2 OT -0.834 15.9994 0 + 2502 WT1 554 TIP3 H1 HT 0.417 1.008 0 + 2503 WT1 554 TIP3 H2 HT 0.417 1.008 0 + 2504 WT1 555 TIP3 OH2 OT -0.834 15.9994 0 + 2505 WT1 555 TIP3 H1 HT 0.417 1.008 0 + 2506 WT1 555 TIP3 H2 HT 0.417 1.008 0 + 2507 WT1 556 TIP3 OH2 OT -0.834 15.9994 0 + 2508 WT1 556 TIP3 H1 HT 0.417 1.008 0 + 2509 WT1 556 TIP3 H2 HT 0.417 1.008 0 + 2510 WT1 557 TIP3 OH2 OT -0.834 15.9994 0 + 2511 WT1 557 TIP3 H1 HT 0.417 1.008 0 + 2512 WT1 557 TIP3 H2 HT 0.417 1.008 0 + 2513 WT1 558 TIP3 OH2 OT -0.834 15.9994 0 + 2514 WT1 558 TIP3 H1 HT 0.417 1.008 0 + 2515 WT1 558 TIP3 H2 HT 0.417 1.008 0 + 2516 WT1 559 TIP3 OH2 OT -0.834 15.9994 0 + 2517 WT1 559 TIP3 H1 HT 0.417 1.008 0 + 2518 WT1 559 TIP3 H2 HT 0.417 1.008 0 + 2519 WT1 560 TIP3 OH2 OT -0.834 15.9994 0 + 2520 WT1 560 TIP3 H1 HT 0.417 1.008 0 + 2521 WT1 560 TIP3 H2 HT 0.417 1.008 0 + 2522 WT1 561 TIP3 OH2 OT -0.834 15.9994 0 + 2523 WT1 561 TIP3 H1 HT 0.417 1.008 0 + 2524 WT1 561 TIP3 H2 HT 0.417 1.008 0 + 2525 WT1 562 TIP3 OH2 OT -0.834 15.9994 0 + 2526 WT1 562 TIP3 H1 HT 0.417 1.008 0 + 2527 WT1 562 TIP3 H2 HT 0.417 1.008 0 + 2528 WT1 563 TIP3 OH2 OT -0.834 15.9994 0 + 2529 WT1 563 TIP3 H1 HT 0.417 1.008 0 + 2530 WT1 563 TIP3 H2 HT 0.417 1.008 0 + 2531 WT1 564 TIP3 OH2 OT -0.834 15.9994 0 + 2532 WT1 564 TIP3 H1 HT 0.417 1.008 0 + 2533 WT1 564 TIP3 H2 HT 0.417 1.008 0 + 2534 WT1 565 TIP3 OH2 OT -0.834 15.9994 0 + 2535 WT1 565 TIP3 H1 HT 0.417 1.008 0 + 2536 WT1 565 TIP3 H2 HT 0.417 1.008 0 + 2537 WT1 567 TIP3 OH2 OT -0.834 15.9994 0 + 2538 WT1 567 TIP3 H1 HT 0.417 1.008 0 + 2539 WT1 567 TIP3 H2 HT 0.417 1.008 0 + 2540 WT1 568 TIP3 OH2 OT -0.834 15.9994 0 + 2541 WT1 568 TIP3 H1 HT 0.417 1.008 0 + 2542 WT1 568 TIP3 H2 HT 0.417 1.008 0 + 2543 WT1 569 TIP3 OH2 OT -0.834 15.9994 0 + 2544 WT1 569 TIP3 H1 HT 0.417 1.008 0 + 2545 WT1 569 TIP3 H2 HT 0.417 1.008 0 + 2546 WT1 570 TIP3 OH2 OT -0.834 15.9994 0 + 2547 WT1 570 TIP3 H1 HT 0.417 1.008 0 + 2548 WT1 570 TIP3 H2 HT 0.417 1.008 0 + 2549 WT1 571 TIP3 OH2 OT -0.834 15.9994 0 + 2550 WT1 571 TIP3 H1 HT 0.417 1.008 0 + 2551 WT1 571 TIP3 H2 HT 0.417 1.008 0 + 2552 WT1 572 TIP3 OH2 OT -0.834 15.9994 0 + 2553 WT1 572 TIP3 H1 HT 0.417 1.008 0 + 2554 WT1 572 TIP3 H2 HT 0.417 1.008 0 + 2555 WT1 573 TIP3 OH2 OT -0.834 15.9994 0 + 2556 WT1 573 TIP3 H1 HT 0.417 1.008 0 + 2557 WT1 573 TIP3 H2 HT 0.417 1.008 0 + 2558 WT1 574 TIP3 OH2 OT -0.834 15.9994 0 + 2559 WT1 574 TIP3 H1 HT 0.417 1.008 0 + 2560 WT1 574 TIP3 H2 HT 0.417 1.008 0 + 2561 WT1 575 TIP3 OH2 OT -0.834 15.9994 0 + 2562 WT1 575 TIP3 H1 HT 0.417 1.008 0 + 2563 WT1 575 TIP3 H2 HT 0.417 1.008 0 + 2564 WT1 576 TIP3 OH2 OT -0.834 15.9994 0 + 2565 WT1 576 TIP3 H1 HT 0.417 1.008 0 + 2566 WT1 576 TIP3 H2 HT 0.417 1.008 0 + 2567 WT1 577 TIP3 OH2 OT -0.834 15.9994 0 + 2568 WT1 577 TIP3 H1 HT 0.417 1.008 0 + 2569 WT1 577 TIP3 H2 HT 0.417 1.008 0 + 2570 WT1 578 TIP3 OH2 OT -0.834 15.9994 0 + 2571 WT1 578 TIP3 H1 HT 0.417 1.008 0 + 2572 WT1 578 TIP3 H2 HT 0.417 1.008 0 + 2573 WT1 579 TIP3 OH2 OT -0.834 15.9994 0 + 2574 WT1 579 TIP3 H1 HT 0.417 1.008 0 + 2575 WT1 579 TIP3 H2 HT 0.417 1.008 0 + 2576 WT1 580 TIP3 OH2 OT -0.834 15.9994 0 + 2577 WT1 580 TIP3 H1 HT 0.417 1.008 0 + 2578 WT1 580 TIP3 H2 HT 0.417 1.008 0 + 2579 WT1 581 TIP3 OH2 OT -0.834 15.9994 0 + 2580 WT1 581 TIP3 H1 HT 0.417 1.008 0 + 2581 WT1 581 TIP3 H2 HT 0.417 1.008 0 + 2582 WT1 582 TIP3 OH2 OT -0.834 15.9994 0 + 2583 WT1 582 TIP3 H1 HT 0.417 1.008 0 + 2584 WT1 582 TIP3 H2 HT 0.417 1.008 0 + 2585 WT1 583 TIP3 OH2 OT -0.834 15.9994 0 + 2586 WT1 583 TIP3 H1 HT 0.417 1.008 0 + 2587 WT1 583 TIP3 H2 HT 0.417 1.008 0 + 2588 WT1 584 TIP3 OH2 OT -0.834 15.9994 0 + 2589 WT1 584 TIP3 H1 HT 0.417 1.008 0 + 2590 WT1 584 TIP3 H2 HT 0.417 1.008 0 + 2591 WT1 585 TIP3 OH2 OT -0.834 15.9994 0 + 2592 WT1 585 TIP3 H1 HT 0.417 1.008 0 + 2593 WT1 585 TIP3 H2 HT 0.417 1.008 0 + 2594 WT1 586 TIP3 OH2 OT -0.834 15.9994 0 + 2595 WT1 586 TIP3 H1 HT 0.417 1.008 0 + 2596 WT1 586 TIP3 H2 HT 0.417 1.008 0 + 2597 WT1 587 TIP3 OH2 OT -0.834 15.9994 0 + 2598 WT1 587 TIP3 H1 HT 0.417 1.008 0 + 2599 WT1 587 TIP3 H2 HT 0.417 1.008 0 + 2600 WT1 588 TIP3 OH2 OT -0.834 15.9994 0 + 2601 WT1 588 TIP3 H1 HT 0.417 1.008 0 + 2602 WT1 588 TIP3 H2 HT 0.417 1.008 0 + 2603 WT1 589 TIP3 OH2 OT -0.834 15.9994 0 + 2604 WT1 589 TIP3 H1 HT 0.417 1.008 0 + 2605 WT1 589 TIP3 H2 HT 0.417 1.008 0 + 2606 WT1 590 TIP3 OH2 OT -0.834 15.9994 0 + 2607 WT1 590 TIP3 H1 HT 0.417 1.008 0 + 2608 WT1 590 TIP3 H2 HT 0.417 1.008 0 + 2609 WT1 591 TIP3 OH2 OT -0.834 15.9994 0 + 2610 WT1 591 TIP3 H1 HT 0.417 1.008 0 + 2611 WT1 591 TIP3 H2 HT 0.417 1.008 0 + 2612 WT1 592 TIP3 OH2 OT -0.834 15.9994 0 + 2613 WT1 592 TIP3 H1 HT 0.417 1.008 0 + 2614 WT1 592 TIP3 H2 HT 0.417 1.008 0 + 2615 WT1 594 TIP3 OH2 OT -0.834 15.9994 0 + 2616 WT1 594 TIP3 H1 HT 0.417 1.008 0 + 2617 WT1 594 TIP3 H2 HT 0.417 1.008 0 + 2618 WT1 595 TIP3 OH2 OT -0.834 15.9994 0 + 2619 WT1 595 TIP3 H1 HT 0.417 1.008 0 + 2620 WT1 595 TIP3 H2 HT 0.417 1.008 0 + 2621 WT1 596 TIP3 OH2 OT -0.834 15.9994 0 + 2622 WT1 596 TIP3 H1 HT 0.417 1.008 0 + 2623 WT1 596 TIP3 H2 HT 0.417 1.008 0 + 2624 WT1 597 TIP3 OH2 OT -0.834 15.9994 0 + 2625 WT1 597 TIP3 H1 HT 0.417 1.008 0 + 2626 WT1 597 TIP3 H2 HT 0.417 1.008 0 + 2627 WT1 598 TIP3 OH2 OT -0.834 15.9994 0 + 2628 WT1 598 TIP3 H1 HT 0.417 1.008 0 + 2629 WT1 598 TIP3 H2 HT 0.417 1.008 0 + 2630 WT1 599 TIP3 OH2 OT -0.834 15.9994 0 + 2631 WT1 599 TIP3 H1 HT 0.417 1.008 0 + 2632 WT1 599 TIP3 H2 HT 0.417 1.008 0 + 2633 WT1 600 TIP3 OH2 OT -0.834 15.9994 0 + 2634 WT1 600 TIP3 H1 HT 0.417 1.008 0 + 2635 WT1 600 TIP3 H2 HT 0.417 1.008 0 + 2636 WT1 601 TIP3 OH2 OT -0.834 15.9994 0 + 2637 WT1 601 TIP3 H1 HT 0.417 1.008 0 + 2638 WT1 601 TIP3 H2 HT 0.417 1.008 0 + 2639 WT1 602 TIP3 OH2 OT -0.834 15.9994 0 + 2640 WT1 602 TIP3 H1 HT 0.417 1.008 0 + 2641 WT1 602 TIP3 H2 HT 0.417 1.008 0 + 2642 WT1 603 TIP3 OH2 OT -0.834 15.9994 0 + 2643 WT1 603 TIP3 H1 HT 0.417 1.008 0 + 2644 WT1 603 TIP3 H2 HT 0.417 1.008 0 + 2645 WT1 604 TIP3 OH2 OT -0.834 15.9994 0 + 2646 WT1 604 TIP3 H1 HT 0.417 1.008 0 + 2647 WT1 604 TIP3 H2 HT 0.417 1.008 0 + 2648 WT1 605 TIP3 OH2 OT -0.834 15.9994 0 + 2649 WT1 605 TIP3 H1 HT 0.417 1.008 0 + 2650 WT1 605 TIP3 H2 HT 0.417 1.008 0 + 2651 WT1 606 TIP3 OH2 OT -0.834 15.9994 0 + 2652 WT1 606 TIP3 H1 HT 0.417 1.008 0 + 2653 WT1 606 TIP3 H2 HT 0.417 1.008 0 + 2654 WT1 607 TIP3 OH2 OT -0.834 15.9994 0 + 2655 WT1 607 TIP3 H1 HT 0.417 1.008 0 + 2656 WT1 607 TIP3 H2 HT 0.417 1.008 0 + 2657 WT1 608 TIP3 OH2 OT -0.834 15.9994 0 + 2658 WT1 608 TIP3 H1 HT 0.417 1.008 0 + 2659 WT1 608 TIP3 H2 HT 0.417 1.008 0 + 2660 WT1 609 TIP3 OH2 OT -0.834 15.9994 0 + 2661 WT1 609 TIP3 H1 HT 0.417 1.008 0 + 2662 WT1 609 TIP3 H2 HT 0.417 1.008 0 + 2663 WT1 610 TIP3 OH2 OT -0.834 15.9994 0 + 2664 WT1 610 TIP3 H1 HT 0.417 1.008 0 + 2665 WT1 610 TIP3 H2 HT 0.417 1.008 0 + 2666 WT1 611 TIP3 OH2 OT -0.834 15.9994 0 + 2667 WT1 611 TIP3 H1 HT 0.417 1.008 0 + 2668 WT1 611 TIP3 H2 HT 0.417 1.008 0 + 2669 WT1 612 TIP3 OH2 OT -0.834 15.9994 0 + 2670 WT1 612 TIP3 H1 HT 0.417 1.008 0 + 2671 WT1 612 TIP3 H2 HT 0.417 1.008 0 + 2672 WT1 613 TIP3 OH2 OT -0.834 15.9994 0 + 2673 WT1 613 TIP3 H1 HT 0.417 1.008 0 + 2674 WT1 613 TIP3 H2 HT 0.417 1.008 0 + 2675 WT1 614 TIP3 OH2 OT -0.834 15.9994 0 + 2676 WT1 614 TIP3 H1 HT 0.417 1.008 0 + 2677 WT1 614 TIP3 H2 HT 0.417 1.008 0 + 2678 WT1 615 TIP3 OH2 OT -0.834 15.9994 0 + 2679 WT1 615 TIP3 H1 HT 0.417 1.008 0 + 2680 WT1 615 TIP3 H2 HT 0.417 1.008 0 + 2681 WT1 616 TIP3 OH2 OT -0.834 15.9994 0 + 2682 WT1 616 TIP3 H1 HT 0.417 1.008 0 + 2683 WT1 616 TIP3 H2 HT 0.417 1.008 0 + 2684 WT1 617 TIP3 OH2 OT -0.834 15.9994 0 + 2685 WT1 617 TIP3 H1 HT 0.417 1.008 0 + 2686 WT1 617 TIP3 H2 HT 0.417 1.008 0 + 2687 WT1 618 TIP3 OH2 OT -0.834 15.9994 0 + 2688 WT1 618 TIP3 H1 HT 0.417 1.008 0 + 2689 WT1 618 TIP3 H2 HT 0.417 1.008 0 + 2690 WT1 619 TIP3 OH2 OT -0.834 15.9994 0 + 2691 WT1 619 TIP3 H1 HT 0.417 1.008 0 + 2692 WT1 619 TIP3 H2 HT 0.417 1.008 0 + 2693 WT1 620 TIP3 OH2 OT -0.834 15.9994 0 + 2694 WT1 620 TIP3 H1 HT 0.417 1.008 0 + 2695 WT1 620 TIP3 H2 HT 0.417 1.008 0 + 2696 WT1 621 TIP3 OH2 OT -0.834 15.9994 0 + 2697 WT1 621 TIP3 H1 HT 0.417 1.008 0 + 2698 WT1 621 TIP3 H2 HT 0.417 1.008 0 + 2699 WT1 622 TIP3 OH2 OT -0.834 15.9994 0 + 2700 WT1 622 TIP3 H1 HT 0.417 1.008 0 + 2701 WT1 622 TIP3 H2 HT 0.417 1.008 0 + 2702 WT1 623 TIP3 OH2 OT -0.834 15.9994 0 + 2703 WT1 623 TIP3 H1 HT 0.417 1.008 0 + 2704 WT1 623 TIP3 H2 HT 0.417 1.008 0 + 2705 WT1 624 TIP3 OH2 OT -0.834 15.9994 0 + 2706 WT1 624 TIP3 H1 HT 0.417 1.008 0 + 2707 WT1 624 TIP3 H2 HT 0.417 1.008 0 + 2708 WT1 625 TIP3 OH2 OT -0.834 15.9994 0 + 2709 WT1 625 TIP3 H1 HT 0.417 1.008 0 + 2710 WT1 625 TIP3 H2 HT 0.417 1.008 0 + 2711 WT1 626 TIP3 OH2 OT -0.834 15.9994 0 + 2712 WT1 626 TIP3 H1 HT 0.417 1.008 0 + 2713 WT1 626 TIP3 H2 HT 0.417 1.008 0 + 2714 WT1 627 TIP3 OH2 OT -0.834 15.9994 0 + 2715 WT1 627 TIP3 H1 HT 0.417 1.008 0 + 2716 WT1 627 TIP3 H2 HT 0.417 1.008 0 + 2717 WT1 628 TIP3 OH2 OT -0.834 15.9994 0 + 2718 WT1 628 TIP3 H1 HT 0.417 1.008 0 + 2719 WT1 628 TIP3 H2 HT 0.417 1.008 0 + 2720 WT1 629 TIP3 OH2 OT -0.834 15.9994 0 + 2721 WT1 629 TIP3 H1 HT 0.417 1.008 0 + 2722 WT1 629 TIP3 H2 HT 0.417 1.008 0 + 2723 WT1 630 TIP3 OH2 OT -0.834 15.9994 0 + 2724 WT1 630 TIP3 H1 HT 0.417 1.008 0 + 2725 WT1 630 TIP3 H2 HT 0.417 1.008 0 + 2726 WT1 631 TIP3 OH2 OT -0.834 15.9994 0 + 2727 WT1 631 TIP3 H1 HT 0.417 1.008 0 + 2728 WT1 631 TIP3 H2 HT 0.417 1.008 0 + 2729 WT1 632 TIP3 OH2 OT -0.834 15.9994 0 + 2730 WT1 632 TIP3 H1 HT 0.417 1.008 0 + 2731 WT1 632 TIP3 H2 HT 0.417 1.008 0 + 2732 WT1 633 TIP3 OH2 OT -0.834 15.9994 0 + 2733 WT1 633 TIP3 H1 HT 0.417 1.008 0 + 2734 WT1 633 TIP3 H2 HT 0.417 1.008 0 + 2735 WT1 634 TIP3 OH2 OT -0.834 15.9994 0 + 2736 WT1 634 TIP3 H1 HT 0.417 1.008 0 + 2737 WT1 634 TIP3 H2 HT 0.417 1.008 0 + 2738 WT1 635 TIP3 OH2 OT -0.834 15.9994 0 + 2739 WT1 635 TIP3 H1 HT 0.417 1.008 0 + 2740 WT1 635 TIP3 H2 HT 0.417 1.008 0 + 2741 WT1 636 TIP3 OH2 OT -0.834 15.9994 0 + 2742 WT1 636 TIP3 H1 HT 0.417 1.008 0 + 2743 WT1 636 TIP3 H2 HT 0.417 1.008 0 + 2744 WT1 637 TIP3 OH2 OT -0.834 15.9994 0 + 2745 WT1 637 TIP3 H1 HT 0.417 1.008 0 + 2746 WT1 637 TIP3 H2 HT 0.417 1.008 0 + 2747 WT1 638 TIP3 OH2 OT -0.834 15.9994 0 + 2748 WT1 638 TIP3 H1 HT 0.417 1.008 0 + 2749 WT1 638 TIP3 H2 HT 0.417 1.008 0 + 2750 WT1 639 TIP3 OH2 OT -0.834 15.9994 0 + 2751 WT1 639 TIP3 H1 HT 0.417 1.008 0 + 2752 WT1 639 TIP3 H2 HT 0.417 1.008 0 + 2753 WT1 640 TIP3 OH2 OT -0.834 15.9994 0 + 2754 WT1 640 TIP3 H1 HT 0.417 1.008 0 + 2755 WT1 640 TIP3 H2 HT 0.417 1.008 0 + 2756 WT1 641 TIP3 OH2 OT -0.834 15.9994 0 + 2757 WT1 641 TIP3 H1 HT 0.417 1.008 0 + 2758 WT1 641 TIP3 H2 HT 0.417 1.008 0 + 2759 WT1 642 TIP3 OH2 OT -0.834 15.9994 0 + 2760 WT1 642 TIP3 H1 HT 0.417 1.008 0 + 2761 WT1 642 TIP3 H2 HT 0.417 1.008 0 + 2762 WT1 643 TIP3 OH2 OT -0.834 15.9994 0 + 2763 WT1 643 TIP3 H1 HT 0.417 1.008 0 + 2764 WT1 643 TIP3 H2 HT 0.417 1.008 0 + 2765 WT1 644 TIP3 OH2 OT -0.834 15.9994 0 + 2766 WT1 644 TIP3 H1 HT 0.417 1.008 0 + 2767 WT1 644 TIP3 H2 HT 0.417 1.008 0 + 2768 WT1 645 TIP3 OH2 OT -0.834 15.9994 0 + 2769 WT1 645 TIP3 H1 HT 0.417 1.008 0 + 2770 WT1 645 TIP3 H2 HT 0.417 1.008 0 + 2771 WT1 646 TIP3 OH2 OT -0.834 15.9994 0 + 2772 WT1 646 TIP3 H1 HT 0.417 1.008 0 + 2773 WT1 646 TIP3 H2 HT 0.417 1.008 0 + 2774 WT1 647 TIP3 OH2 OT -0.834 15.9994 0 + 2775 WT1 647 TIP3 H1 HT 0.417 1.008 0 + 2776 WT1 647 TIP3 H2 HT 0.417 1.008 0 + 2777 WT1 648 TIP3 OH2 OT -0.834 15.9994 0 + 2778 WT1 648 TIP3 H1 HT 0.417 1.008 0 + 2779 WT1 648 TIP3 H2 HT 0.417 1.008 0 + 2780 WT1 649 TIP3 OH2 OT -0.834 15.9994 0 + 2781 WT1 649 TIP3 H1 HT 0.417 1.008 0 + 2782 WT1 649 TIP3 H2 HT 0.417 1.008 0 + 2783 WT1 650 TIP3 OH2 OT -0.834 15.9994 0 + 2784 WT1 650 TIP3 H1 HT 0.417 1.008 0 + 2785 WT1 650 TIP3 H2 HT 0.417 1.008 0 + 2786 WT1 651 TIP3 OH2 OT -0.834 15.9994 0 + 2787 WT1 651 TIP3 H1 HT 0.417 1.008 0 + 2788 WT1 651 TIP3 H2 HT 0.417 1.008 0 + 2789 WT1 652 TIP3 OH2 OT -0.834 15.9994 0 + 2790 WT1 652 TIP3 H1 HT 0.417 1.008 0 + 2791 WT1 652 TIP3 H2 HT 0.417 1.008 0 + 2792 WT1 653 TIP3 OH2 OT -0.834 15.9994 0 + 2793 WT1 653 TIP3 H1 HT 0.417 1.008 0 + 2794 WT1 653 TIP3 H2 HT 0.417 1.008 0 + 2795 WT1 654 TIP3 OH2 OT -0.834 15.9994 0 + 2796 WT1 654 TIP3 H1 HT 0.417 1.008 0 + 2797 WT1 654 TIP3 H2 HT 0.417 1.008 0 + 2798 WT1 655 TIP3 OH2 OT -0.834 15.9994 0 + 2799 WT1 655 TIP3 H1 HT 0.417 1.008 0 + 2800 WT1 655 TIP3 H2 HT 0.417 1.008 0 + 2801 WT1 656 TIP3 OH2 OT -0.834 15.9994 0 + 2802 WT1 656 TIP3 H1 HT 0.417 1.008 0 + 2803 WT1 656 TIP3 H2 HT 0.417 1.008 0 + 2804 WT1 657 TIP3 OH2 OT -0.834 15.9994 0 + 2805 WT1 657 TIP3 H1 HT 0.417 1.008 0 + 2806 WT1 657 TIP3 H2 HT 0.417 1.008 0 + 2807 WT1 658 TIP3 OH2 OT -0.834 15.9994 0 + 2808 WT1 658 TIP3 H1 HT 0.417 1.008 0 + 2809 WT1 658 TIP3 H2 HT 0.417 1.008 0 + 2810 WT1 659 TIP3 OH2 OT -0.834 15.9994 0 + 2811 WT1 659 TIP3 H1 HT 0.417 1.008 0 + 2812 WT1 659 TIP3 H2 HT 0.417 1.008 0 + 2813 WT1 660 TIP3 OH2 OT -0.834 15.9994 0 + 2814 WT1 660 TIP3 H1 HT 0.417 1.008 0 + 2815 WT1 660 TIP3 H2 HT 0.417 1.008 0 + 2816 WT1 661 TIP3 OH2 OT -0.834 15.9994 0 + 2817 WT1 661 TIP3 H1 HT 0.417 1.008 0 + 2818 WT1 661 TIP3 H2 HT 0.417 1.008 0 + 2819 WT1 662 TIP3 OH2 OT -0.834 15.9994 0 + 2820 WT1 662 TIP3 H1 HT 0.417 1.008 0 + 2821 WT1 662 TIP3 H2 HT 0.417 1.008 0 + 2822 WT1 663 TIP3 OH2 OT -0.834 15.9994 0 + 2823 WT1 663 TIP3 H1 HT 0.417 1.008 0 + 2824 WT1 663 TIP3 H2 HT 0.417 1.008 0 + 2825 WT1 664 TIP3 OH2 OT -0.834 15.9994 0 + 2826 WT1 664 TIP3 H1 HT 0.417 1.008 0 + 2827 WT1 664 TIP3 H2 HT 0.417 1.008 0 + 2828 WT1 665 TIP3 OH2 OT -0.834 15.9994 0 + 2829 WT1 665 TIP3 H1 HT 0.417 1.008 0 + 2830 WT1 665 TIP3 H2 HT 0.417 1.008 0 + 2831 WT1 666 TIP3 OH2 OT -0.834 15.9994 0 + 2832 WT1 666 TIP3 H1 HT 0.417 1.008 0 + 2833 WT1 666 TIP3 H2 HT 0.417 1.008 0 + 2834 WT1 667 TIP3 OH2 OT -0.834 15.9994 0 + 2835 WT1 667 TIP3 H1 HT 0.417 1.008 0 + 2836 WT1 667 TIP3 H2 HT 0.417 1.008 0 + 2837 WT1 668 TIP3 OH2 OT -0.834 15.9994 0 + 2838 WT1 668 TIP3 H1 HT 0.417 1.008 0 + 2839 WT1 668 TIP3 H2 HT 0.417 1.008 0 + 2840 WT1 669 TIP3 OH2 OT -0.834 15.9994 0 + 2841 WT1 669 TIP3 H1 HT 0.417 1.008 0 + 2842 WT1 669 TIP3 H2 HT 0.417 1.008 0 + 2843 WT1 670 TIP3 OH2 OT -0.834 15.9994 0 + 2844 WT1 670 TIP3 H1 HT 0.417 1.008 0 + 2845 WT1 670 TIP3 H2 HT 0.417 1.008 0 + 2846 WT1 671 TIP3 OH2 OT -0.834 15.9994 0 + 2847 WT1 671 TIP3 H1 HT 0.417 1.008 0 + 2848 WT1 671 TIP3 H2 HT 0.417 1.008 0 + 2849 WT1 672 TIP3 OH2 OT -0.834 15.9994 0 + 2850 WT1 672 TIP3 H1 HT 0.417 1.008 0 + 2851 WT1 672 TIP3 H2 HT 0.417 1.008 0 + 2852 WT1 673 TIP3 OH2 OT -0.834 15.9994 0 + 2853 WT1 673 TIP3 H1 HT 0.417 1.008 0 + 2854 WT1 673 TIP3 H2 HT 0.417 1.008 0 + 2855 WT1 674 TIP3 OH2 OT -0.834 15.9994 0 + 2856 WT1 674 TIP3 H1 HT 0.417 1.008 0 + 2857 WT1 674 TIP3 H2 HT 0.417 1.008 0 + 2858 WT1 675 TIP3 OH2 OT -0.834 15.9994 0 + 2859 WT1 675 TIP3 H1 HT 0.417 1.008 0 + 2860 WT1 675 TIP3 H2 HT 0.417 1.008 0 + 2861 WT1 676 TIP3 OH2 OT -0.834 15.9994 0 + 2862 WT1 676 TIP3 H1 HT 0.417 1.008 0 + 2863 WT1 676 TIP3 H2 HT 0.417 1.008 0 + 2864 WT1 677 TIP3 OH2 OT -0.834 15.9994 0 + 2865 WT1 677 TIP3 H1 HT 0.417 1.008 0 + 2866 WT1 677 TIP3 H2 HT 0.417 1.008 0 + 2867 WT1 679 TIP3 OH2 OT -0.834 15.9994 0 + 2868 WT1 679 TIP3 H1 HT 0.417 1.008 0 + 2869 WT1 679 TIP3 H2 HT 0.417 1.008 0 + 2870 WT1 680 TIP3 OH2 OT -0.834 15.9994 0 + 2871 WT1 680 TIP3 H1 HT 0.417 1.008 0 + 2872 WT1 680 TIP3 H2 HT 0.417 1.008 0 + 2873 WT1 681 TIP3 OH2 OT -0.834 15.9994 0 + 2874 WT1 681 TIP3 H1 HT 0.417 1.008 0 + 2875 WT1 681 TIP3 H2 HT 0.417 1.008 0 + 2876 WT1 682 TIP3 OH2 OT -0.834 15.9994 0 + 2877 WT1 682 TIP3 H1 HT 0.417 1.008 0 + 2878 WT1 682 TIP3 H2 HT 0.417 1.008 0 + 2879 WT1 683 TIP3 OH2 OT -0.834 15.9994 0 + 2880 WT1 683 TIP3 H1 HT 0.417 1.008 0 + 2881 WT1 683 TIP3 H2 HT 0.417 1.008 0 + 2882 WT1 684 TIP3 OH2 OT -0.834 15.9994 0 + 2883 WT1 684 TIP3 H1 HT 0.417 1.008 0 + 2884 WT1 684 TIP3 H2 HT 0.417 1.008 0 + 2885 WT1 685 TIP3 OH2 OT -0.834 15.9994 0 + 2886 WT1 685 TIP3 H1 HT 0.417 1.008 0 + 2887 WT1 685 TIP3 H2 HT 0.417 1.008 0 + 2888 WT1 686 TIP3 OH2 OT -0.834 15.9994 0 + 2889 WT1 686 TIP3 H1 HT 0.417 1.008 0 + 2890 WT1 686 TIP3 H2 HT 0.417 1.008 0 + 2891 WT1 687 TIP3 OH2 OT -0.834 15.9994 0 + 2892 WT1 687 TIP3 H1 HT 0.417 1.008 0 + 2893 WT1 687 TIP3 H2 HT 0.417 1.008 0 + 2894 WT1 689 TIP3 OH2 OT -0.834 15.9994 0 + 2895 WT1 689 TIP3 H1 HT 0.417 1.008 0 + 2896 WT1 689 TIP3 H2 HT 0.417 1.008 0 + 2897 WT1 690 TIP3 OH2 OT -0.834 15.9994 0 + 2898 WT1 690 TIP3 H1 HT 0.417 1.008 0 + 2899 WT1 690 TIP3 H2 HT 0.417 1.008 0 + 2900 WT1 692 TIP3 OH2 OT -0.834 15.9994 0 + 2901 WT1 692 TIP3 H1 HT 0.417 1.008 0 + 2902 WT1 692 TIP3 H2 HT 0.417 1.008 0 + 2903 WT1 693 TIP3 OH2 OT -0.834 15.9994 0 + 2904 WT1 693 TIP3 H1 HT 0.417 1.008 0 + 2905 WT1 693 TIP3 H2 HT 0.417 1.008 0 + 2906 WT1 694 TIP3 OH2 OT -0.834 15.9994 0 + 2907 WT1 694 TIP3 H1 HT 0.417 1.008 0 + 2908 WT1 694 TIP3 H2 HT 0.417 1.008 0 + 2909 WT1 695 TIP3 OH2 OT -0.834 15.9994 0 + 2910 WT1 695 TIP3 H1 HT 0.417 1.008 0 + 2911 WT1 695 TIP3 H2 HT 0.417 1.008 0 + 2912 WT1 696 TIP3 OH2 OT -0.834 15.9994 0 + 2913 WT1 696 TIP3 H1 HT 0.417 1.008 0 + 2914 WT1 696 TIP3 H2 HT 0.417 1.008 0 + 2915 WT1 697 TIP3 OH2 OT -0.834 15.9994 0 + 2916 WT1 697 TIP3 H1 HT 0.417 1.008 0 + 2917 WT1 697 TIP3 H2 HT 0.417 1.008 0 + 2918 WT1 698 TIP3 OH2 OT -0.834 15.9994 0 + 2919 WT1 698 TIP3 H1 HT 0.417 1.008 0 + 2920 WT1 698 TIP3 H2 HT 0.417 1.008 0 + 2921 WT1 699 TIP3 OH2 OT -0.834 15.9994 0 + 2922 WT1 699 TIP3 H1 HT 0.417 1.008 0 + 2923 WT1 699 TIP3 H2 HT 0.417 1.008 0 + 2924 WT1 700 TIP3 OH2 OT -0.834 15.9994 0 + 2925 WT1 700 TIP3 H1 HT 0.417 1.008 0 + 2926 WT1 700 TIP3 H2 HT 0.417 1.008 0 + 2927 WT1 701 TIP3 OH2 OT -0.834 15.9994 0 + 2928 WT1 701 TIP3 H1 HT 0.417 1.008 0 + 2929 WT1 701 TIP3 H2 HT 0.417 1.008 0 + 2930 WT1 702 TIP3 OH2 OT -0.834 15.9994 0 + 2931 WT1 702 TIP3 H1 HT 0.417 1.008 0 + 2932 WT1 702 TIP3 H2 HT 0.417 1.008 0 + 2933 WT1 703 TIP3 OH2 OT -0.834 15.9994 0 + 2934 WT1 703 TIP3 H1 HT 0.417 1.008 0 + 2935 WT1 703 TIP3 H2 HT 0.417 1.008 0 + 2936 WT1 704 TIP3 OH2 OT -0.834 15.9994 0 + 2937 WT1 704 TIP3 H1 HT 0.417 1.008 0 + 2938 WT1 704 TIP3 H2 HT 0.417 1.008 0 + 2939 WT1 705 TIP3 OH2 OT -0.834 15.9994 0 + 2940 WT1 705 TIP3 H1 HT 0.417 1.008 0 + 2941 WT1 705 TIP3 H2 HT 0.417 1.008 0 + 2942 WT1 706 TIP3 OH2 OT -0.834 15.9994 0 + 2943 WT1 706 TIP3 H1 HT 0.417 1.008 0 + 2944 WT1 706 TIP3 H2 HT 0.417 1.008 0 + 2945 WT1 707 TIP3 OH2 OT -0.834 15.9994 0 + 2946 WT1 707 TIP3 H1 HT 0.417 1.008 0 + 2947 WT1 707 TIP3 H2 HT 0.417 1.008 0 + 2948 WT1 708 TIP3 OH2 OT -0.834 15.9994 0 + 2949 WT1 708 TIP3 H1 HT 0.417 1.008 0 + 2950 WT1 708 TIP3 H2 HT 0.417 1.008 0 + 2951 WT1 709 TIP3 OH2 OT -0.834 15.9994 0 + 2952 WT1 709 TIP3 H1 HT 0.417 1.008 0 + 2953 WT1 709 TIP3 H2 HT 0.417 1.008 0 + 2954 WT1 710 TIP3 OH2 OT -0.834 15.9994 0 + 2955 WT1 710 TIP3 H1 HT 0.417 1.008 0 + 2956 WT1 710 TIP3 H2 HT 0.417 1.008 0 + 2957 WT1 711 TIP3 OH2 OT -0.834 15.9994 0 + 2958 WT1 711 TIP3 H1 HT 0.417 1.008 0 + 2959 WT1 711 TIP3 H2 HT 0.417 1.008 0 + 2960 WT1 712 TIP3 OH2 OT -0.834 15.9994 0 + 2961 WT1 712 TIP3 H1 HT 0.417 1.008 0 + 2962 WT1 712 TIP3 H2 HT 0.417 1.008 0 + 2963 WT1 713 TIP3 OH2 OT -0.834 15.9994 0 + 2964 WT1 713 TIP3 H1 HT 0.417 1.008 0 + 2965 WT1 713 TIP3 H2 HT 0.417 1.008 0 + 2966 WT1 714 TIP3 OH2 OT -0.834 15.9994 0 + 2967 WT1 714 TIP3 H1 HT 0.417 1.008 0 + 2968 WT1 714 TIP3 H2 HT 0.417 1.008 0 + 2969 WT1 715 TIP3 OH2 OT -0.834 15.9994 0 + 2970 WT1 715 TIP3 H1 HT 0.417 1.008 0 + 2971 WT1 715 TIP3 H2 HT 0.417 1.008 0 + 2972 WT1 716 TIP3 OH2 OT -0.834 15.9994 0 + 2973 WT1 716 TIP3 H1 HT 0.417 1.008 0 + 2974 WT1 716 TIP3 H2 HT 0.417 1.008 0 + 2975 WT1 717 TIP3 OH2 OT -0.834 15.9994 0 + 2976 WT1 717 TIP3 H1 HT 0.417 1.008 0 + 2977 WT1 717 TIP3 H2 HT 0.417 1.008 0 + 2978 WT1 718 TIP3 OH2 OT -0.834 15.9994 0 + 2979 WT1 718 TIP3 H1 HT 0.417 1.008 0 + 2980 WT1 718 TIP3 H2 HT 0.417 1.008 0 + 2981 WT1 719 TIP3 OH2 OT -0.834 15.9994 0 + 2982 WT1 719 TIP3 H1 HT 0.417 1.008 0 + 2983 WT1 719 TIP3 H2 HT 0.417 1.008 0 + 2984 WT1 720 TIP3 OH2 OT -0.834 15.9994 0 + 2985 WT1 720 TIP3 H1 HT 0.417 1.008 0 + 2986 WT1 720 TIP3 H2 HT 0.417 1.008 0 + 2987 WT1 721 TIP3 OH2 OT -0.834 15.9994 0 + 2988 WT1 721 TIP3 H1 HT 0.417 1.008 0 + 2989 WT1 721 TIP3 H2 HT 0.417 1.008 0 + 2990 WT1 722 TIP3 OH2 OT -0.834 15.9994 0 + 2991 WT1 722 TIP3 H1 HT 0.417 1.008 0 + 2992 WT1 722 TIP3 H2 HT 0.417 1.008 0 + 2993 WT1 723 TIP3 OH2 OT -0.834 15.9994 0 + 2994 WT1 723 TIP3 H1 HT 0.417 1.008 0 + 2995 WT1 723 TIP3 H2 HT 0.417 1.008 0 + 2996 WT1 724 TIP3 OH2 OT -0.834 15.9994 0 + 2997 WT1 724 TIP3 H1 HT 0.417 1.008 0 + 2998 WT1 724 TIP3 H2 HT 0.417 1.008 0 + 2999 WT1 725 TIP3 OH2 OT -0.834 15.9994 0 + 3000 WT1 725 TIP3 H1 HT 0.417 1.008 0 + 3001 WT1 725 TIP3 H2 HT 0.417 1.008 0 + 3002 WT1 726 TIP3 OH2 OT -0.834 15.9994 0 + 3003 WT1 726 TIP3 H1 HT 0.417 1.008 0 + 3004 WT1 726 TIP3 H2 HT 0.417 1.008 0 + 3005 WT1 727 TIP3 OH2 OT -0.834 15.9994 0 + 3006 WT1 727 TIP3 H1 HT 0.417 1.008 0 + 3007 WT1 727 TIP3 H2 HT 0.417 1.008 0 + 3008 WT1 728 TIP3 OH2 OT -0.834 15.9994 0 + 3009 WT1 728 TIP3 H1 HT 0.417 1.008 0 + 3010 WT1 728 TIP3 H2 HT 0.417 1.008 0 + 3011 WT1 729 TIP3 OH2 OT -0.834 15.9994 0 + 3012 WT1 729 TIP3 H1 HT 0.417 1.008 0 + 3013 WT1 729 TIP3 H2 HT 0.417 1.008 0 + 3014 WT1 730 TIP3 OH2 OT -0.834 15.9994 0 + 3015 WT1 730 TIP3 H1 HT 0.417 1.008 0 + 3016 WT1 730 TIP3 H2 HT 0.417 1.008 0 + 3017 WT1 731 TIP3 OH2 OT -0.834 15.9994 0 + 3018 WT1 731 TIP3 H1 HT 0.417 1.008 0 + 3019 WT1 731 TIP3 H2 HT 0.417 1.008 0 + 3020 WT1 732 TIP3 OH2 OT -0.834 15.9994 0 + 3021 WT1 732 TIP3 H1 HT 0.417 1.008 0 + 3022 WT1 732 TIP3 H2 HT 0.417 1.008 0 + 3023 WT1 733 TIP3 OH2 OT -0.834 15.9994 0 + 3024 WT1 733 TIP3 H1 HT 0.417 1.008 0 + 3025 WT1 733 TIP3 H2 HT 0.417 1.008 0 + 3026 WT1 734 TIP3 OH2 OT -0.834 15.9994 0 + 3027 WT1 734 TIP3 H1 HT 0.417 1.008 0 + 3028 WT1 734 TIP3 H2 HT 0.417 1.008 0 + 3029 WT1 735 TIP3 OH2 OT -0.834 15.9994 0 + 3030 WT1 735 TIP3 H1 HT 0.417 1.008 0 + 3031 WT1 735 TIP3 H2 HT 0.417 1.008 0 + 3032 WT1 736 TIP3 OH2 OT -0.834 15.9994 0 + 3033 WT1 736 TIP3 H1 HT 0.417 1.008 0 + 3034 WT1 736 TIP3 H2 HT 0.417 1.008 0 + 3035 WT1 737 TIP3 OH2 OT -0.834 15.9994 0 + 3036 WT1 737 TIP3 H1 HT 0.417 1.008 0 + 3037 WT1 737 TIP3 H2 HT 0.417 1.008 0 + 3038 WT1 738 TIP3 OH2 OT -0.834 15.9994 0 + 3039 WT1 738 TIP3 H1 HT 0.417 1.008 0 + 3040 WT1 738 TIP3 H2 HT 0.417 1.008 0 + 3041 WT1 739 TIP3 OH2 OT -0.834 15.9994 0 + 3042 WT1 739 TIP3 H1 HT 0.417 1.008 0 + 3043 WT1 739 TIP3 H2 HT 0.417 1.008 0 + 3044 WT1 740 TIP3 OH2 OT -0.834 15.9994 0 + 3045 WT1 740 TIP3 H1 HT 0.417 1.008 0 + 3046 WT1 740 TIP3 H2 HT 0.417 1.008 0 + 3047 WT1 741 TIP3 OH2 OT -0.834 15.9994 0 + 3048 WT1 741 TIP3 H1 HT 0.417 1.008 0 + 3049 WT1 741 TIP3 H2 HT 0.417 1.008 0 + 3050 WT1 742 TIP3 OH2 OT -0.834 15.9994 0 + 3051 WT1 742 TIP3 H1 HT 0.417 1.008 0 + 3052 WT1 742 TIP3 H2 HT 0.417 1.008 0 + 3053 WT1 743 TIP3 OH2 OT -0.834 15.9994 0 + 3054 WT1 743 TIP3 H1 HT 0.417 1.008 0 + 3055 WT1 743 TIP3 H2 HT 0.417 1.008 0 + 3056 WT1 744 TIP3 OH2 OT -0.834 15.9994 0 + 3057 WT1 744 TIP3 H1 HT 0.417 1.008 0 + 3058 WT1 744 TIP3 H2 HT 0.417 1.008 0 + 3059 WT1 745 TIP3 OH2 OT -0.834 15.9994 0 + 3060 WT1 745 TIP3 H1 HT 0.417 1.008 0 + 3061 WT1 745 TIP3 H2 HT 0.417 1.008 0 + 3062 WT1 746 TIP3 OH2 OT -0.834 15.9994 0 + 3063 WT1 746 TIP3 H1 HT 0.417 1.008 0 + 3064 WT1 746 TIP3 H2 HT 0.417 1.008 0 + 3065 WT1 747 TIP3 OH2 OT -0.834 15.9994 0 + 3066 WT1 747 TIP3 H1 HT 0.417 1.008 0 + 3067 WT1 747 TIP3 H2 HT 0.417 1.008 0 + 3068 WT1 748 TIP3 OH2 OT -0.834 15.9994 0 + 3069 WT1 748 TIP3 H1 HT 0.417 1.008 0 + 3070 WT1 748 TIP3 H2 HT 0.417 1.008 0 + 3071 WT1 749 TIP3 OH2 OT -0.834 15.9994 0 + 3072 WT1 749 TIP3 H1 HT 0.417 1.008 0 + 3073 WT1 749 TIP3 H2 HT 0.417 1.008 0 + 3074 WT1 750 TIP3 OH2 OT -0.834 15.9994 0 + 3075 WT1 750 TIP3 H1 HT 0.417 1.008 0 + 3076 WT1 750 TIP3 H2 HT 0.417 1.008 0 + 3077 WT1 751 TIP3 OH2 OT -0.834 15.9994 0 + 3078 WT1 751 TIP3 H1 HT 0.417 1.008 0 + 3079 WT1 751 TIP3 H2 HT 0.417 1.008 0 + 3080 WT1 752 TIP3 OH2 OT -0.834 15.9994 0 + 3081 WT1 752 TIP3 H1 HT 0.417 1.008 0 + 3082 WT1 752 TIP3 H2 HT 0.417 1.008 0 + 3083 WT1 753 TIP3 OH2 OT -0.834 15.9994 0 + 3084 WT1 753 TIP3 H1 HT 0.417 1.008 0 + 3085 WT1 753 TIP3 H2 HT 0.417 1.008 0 + 3086 WT1 754 TIP3 OH2 OT -0.834 15.9994 0 + 3087 WT1 754 TIP3 H1 HT 0.417 1.008 0 + 3088 WT1 754 TIP3 H2 HT 0.417 1.008 0 + 3089 WT1 755 TIP3 OH2 OT -0.834 15.9994 0 + 3090 WT1 755 TIP3 H1 HT 0.417 1.008 0 + 3091 WT1 755 TIP3 H2 HT 0.417 1.008 0 + 3092 WT1 756 TIP3 OH2 OT -0.834 15.9994 0 + 3093 WT1 756 TIP3 H1 HT 0.417 1.008 0 + 3094 WT1 756 TIP3 H2 HT 0.417 1.008 0 + 3095 WT1 757 TIP3 OH2 OT -0.834 15.9994 0 + 3096 WT1 757 TIP3 H1 HT 0.417 1.008 0 + 3097 WT1 757 TIP3 H2 HT 0.417 1.008 0 + 3098 WT1 758 TIP3 OH2 OT -0.834 15.9994 0 + 3099 WT1 758 TIP3 H1 HT 0.417 1.008 0 + 3100 WT1 758 TIP3 H2 HT 0.417 1.008 0 + 3101 WT1 759 TIP3 OH2 OT -0.834 15.9994 0 + 3102 WT1 759 TIP3 H1 HT 0.417 1.008 0 + 3103 WT1 759 TIP3 H2 HT 0.417 1.008 0 + 3104 WT1 760 TIP3 OH2 OT -0.834 15.9994 0 + 3105 WT1 760 TIP3 H1 HT 0.417 1.008 0 + 3106 WT1 760 TIP3 H2 HT 0.417 1.008 0 + 3107 WT1 761 TIP3 OH2 OT -0.834 15.9994 0 + 3108 WT1 761 TIP3 H1 HT 0.417 1.008 0 + 3109 WT1 761 TIP3 H2 HT 0.417 1.008 0 + 3110 WT1 762 TIP3 OH2 OT -0.834 15.9994 0 + 3111 WT1 762 TIP3 H1 HT 0.417 1.008 0 + 3112 WT1 762 TIP3 H2 HT 0.417 1.008 0 + 3113 WT1 763 TIP3 OH2 OT -0.834 15.9994 0 + 3114 WT1 763 TIP3 H1 HT 0.417 1.008 0 + 3115 WT1 763 TIP3 H2 HT 0.417 1.008 0 + 3116 WT1 764 TIP3 OH2 OT -0.834 15.9994 0 + 3117 WT1 764 TIP3 H1 HT 0.417 1.008 0 + 3118 WT1 764 TIP3 H2 HT 0.417 1.008 0 + 3119 WT1 765 TIP3 OH2 OT -0.834 15.9994 0 + 3120 WT1 765 TIP3 H1 HT 0.417 1.008 0 + 3121 WT1 765 TIP3 H2 HT 0.417 1.008 0 + 3122 WT1 766 TIP3 OH2 OT -0.834 15.9994 0 + 3123 WT1 766 TIP3 H1 HT 0.417 1.008 0 + 3124 WT1 766 TIP3 H2 HT 0.417 1.008 0 + 3125 WT1 767 TIP3 OH2 OT -0.834 15.9994 0 + 3126 WT1 767 TIP3 H1 HT 0.417 1.008 0 + 3127 WT1 767 TIP3 H2 HT 0.417 1.008 0 + 3128 WT1 768 TIP3 OH2 OT -0.834 15.9994 0 + 3129 WT1 768 TIP3 H1 HT 0.417 1.008 0 + 3130 WT1 768 TIP3 H2 HT 0.417 1.008 0 + 3131 WT1 769 TIP3 OH2 OT -0.834 15.9994 0 + 3132 WT1 769 TIP3 H1 HT 0.417 1.008 0 + 3133 WT1 769 TIP3 H2 HT 0.417 1.008 0 + 3134 WT1 770 TIP3 OH2 OT -0.834 15.9994 0 + 3135 WT1 770 TIP3 H1 HT 0.417 1.008 0 + 3136 WT1 770 TIP3 H2 HT 0.417 1.008 0 + 3137 WT1 771 TIP3 OH2 OT -0.834 15.9994 0 + 3138 WT1 771 TIP3 H1 HT 0.417 1.008 0 + 3139 WT1 771 TIP3 H2 HT 0.417 1.008 0 + 3140 WT1 772 TIP3 OH2 OT -0.834 15.9994 0 + 3141 WT1 772 TIP3 H1 HT 0.417 1.008 0 + 3142 WT1 772 TIP3 H2 HT 0.417 1.008 0 + 3143 WT1 773 TIP3 OH2 OT -0.834 15.9994 0 + 3144 WT1 773 TIP3 H1 HT 0.417 1.008 0 + 3145 WT1 773 TIP3 H2 HT 0.417 1.008 0 + 3146 WT1 774 TIP3 OH2 OT -0.834 15.9994 0 + 3147 WT1 774 TIP3 H1 HT 0.417 1.008 0 + 3148 WT1 774 TIP3 H2 HT 0.417 1.008 0 + 3149 WT1 775 TIP3 OH2 OT -0.834 15.9994 0 + 3150 WT1 775 TIP3 H1 HT 0.417 1.008 0 + 3151 WT1 775 TIP3 H2 HT 0.417 1.008 0 + 3152 WT1 776 TIP3 OH2 OT -0.834 15.9994 0 + 3153 WT1 776 TIP3 H1 HT 0.417 1.008 0 + 3154 WT1 776 TIP3 H2 HT 0.417 1.008 0 + 3155 WT1 777 TIP3 OH2 OT -0.834 15.9994 0 + 3156 WT1 777 TIP3 H1 HT 0.417 1.008 0 + 3157 WT1 777 TIP3 H2 HT 0.417 1.008 0 + 3158 WT1 778 TIP3 OH2 OT -0.834 15.9994 0 + 3159 WT1 778 TIP3 H1 HT 0.417 1.008 0 + 3160 WT1 778 TIP3 H2 HT 0.417 1.008 0 + 3161 WT1 780 TIP3 OH2 OT -0.834 15.9994 0 + 3162 WT1 780 TIP3 H1 HT 0.417 1.008 0 + 3163 WT1 780 TIP3 H2 HT 0.417 1.008 0 + 3164 WT1 781 TIP3 OH2 OT -0.834 15.9994 0 + 3165 WT1 781 TIP3 H1 HT 0.417 1.008 0 + 3166 WT1 781 TIP3 H2 HT 0.417 1.008 0 + 3167 WT1 782 TIP3 OH2 OT -0.834 15.9994 0 + 3168 WT1 782 TIP3 H1 HT 0.417 1.008 0 + 3169 WT1 782 TIP3 H2 HT 0.417 1.008 0 + 3170 WT1 783 TIP3 OH2 OT -0.834 15.9994 0 + 3171 WT1 783 TIP3 H1 HT 0.417 1.008 0 + 3172 WT1 783 TIP3 H2 HT 0.417 1.008 0 + 3173 WT1 784 TIP3 OH2 OT -0.834 15.9994 0 + 3174 WT1 784 TIP3 H1 HT 0.417 1.008 0 + 3175 WT1 784 TIP3 H2 HT 0.417 1.008 0 + 3176 WT1 785 TIP3 OH2 OT -0.834 15.9994 0 + 3177 WT1 785 TIP3 H1 HT 0.417 1.008 0 + 3178 WT1 785 TIP3 H2 HT 0.417 1.008 0 + 3179 WT1 786 TIP3 OH2 OT -0.834 15.9994 0 + 3180 WT1 786 TIP3 H1 HT 0.417 1.008 0 + 3181 WT1 786 TIP3 H2 HT 0.417 1.008 0 + 3182 WT1 787 TIP3 OH2 OT -0.834 15.9994 0 + 3183 WT1 787 TIP3 H1 HT 0.417 1.008 0 + 3184 WT1 787 TIP3 H2 HT 0.417 1.008 0 + 3185 WT1 788 TIP3 OH2 OT -0.834 15.9994 0 + 3186 WT1 788 TIP3 H1 HT 0.417 1.008 0 + 3187 WT1 788 TIP3 H2 HT 0.417 1.008 0 + 3188 WT1 789 TIP3 OH2 OT -0.834 15.9994 0 + 3189 WT1 789 TIP3 H1 HT 0.417 1.008 0 + 3190 WT1 789 TIP3 H2 HT 0.417 1.008 0 + 3191 WT1 790 TIP3 OH2 OT -0.834 15.9994 0 + 3192 WT1 790 TIP3 H1 HT 0.417 1.008 0 + 3193 WT1 790 TIP3 H2 HT 0.417 1.008 0 + 3194 WT1 791 TIP3 OH2 OT -0.834 15.9994 0 + 3195 WT1 791 TIP3 H1 HT 0.417 1.008 0 + 3196 WT1 791 TIP3 H2 HT 0.417 1.008 0 + 3197 WT1 792 TIP3 OH2 OT -0.834 15.9994 0 + 3198 WT1 792 TIP3 H1 HT 0.417 1.008 0 + 3199 WT1 792 TIP3 H2 HT 0.417 1.008 0 + 3200 WT1 793 TIP3 OH2 OT -0.834 15.9994 0 + 3201 WT1 793 TIP3 H1 HT 0.417 1.008 0 + 3202 WT1 793 TIP3 H2 HT 0.417 1.008 0 + 3203 WT1 794 TIP3 OH2 OT -0.834 15.9994 0 + 3204 WT1 794 TIP3 H1 HT 0.417 1.008 0 + 3205 WT1 794 TIP3 H2 HT 0.417 1.008 0 + 3206 WT1 795 TIP3 OH2 OT -0.834 15.9994 0 + 3207 WT1 795 TIP3 H1 HT 0.417 1.008 0 + 3208 WT1 795 TIP3 H2 HT 0.417 1.008 0 + 3209 WT1 796 TIP3 OH2 OT -0.834 15.9994 0 + 3210 WT1 796 TIP3 H1 HT 0.417 1.008 0 + 3211 WT1 796 TIP3 H2 HT 0.417 1.008 0 + 3212 WT1 797 TIP3 OH2 OT -0.834 15.9994 0 + 3213 WT1 797 TIP3 H1 HT 0.417 1.008 0 + 3214 WT1 797 TIP3 H2 HT 0.417 1.008 0 + 3215 WT1 798 TIP3 OH2 OT -0.834 15.9994 0 + 3216 WT1 798 TIP3 H1 HT 0.417 1.008 0 + 3217 WT1 798 TIP3 H2 HT 0.417 1.008 0 + 3218 WT1 799 TIP3 OH2 OT -0.834 15.9994 0 + 3219 WT1 799 TIP3 H1 HT 0.417 1.008 0 + 3220 WT1 799 TIP3 H2 HT 0.417 1.008 0 + 3221 WT1 800 TIP3 OH2 OT -0.834 15.9994 0 + 3222 WT1 800 TIP3 H1 HT 0.417 1.008 0 + 3223 WT1 800 TIP3 H2 HT 0.417 1.008 0 + 3224 WT1 801 TIP3 OH2 OT -0.834 15.9994 0 + 3225 WT1 801 TIP3 H1 HT 0.417 1.008 0 + 3226 WT1 801 TIP3 H2 HT 0.417 1.008 0 + 3227 WT1 802 TIP3 OH2 OT -0.834 15.9994 0 + 3228 WT1 802 TIP3 H1 HT 0.417 1.008 0 + 3229 WT1 802 TIP3 H2 HT 0.417 1.008 0 + 3230 WT1 803 TIP3 OH2 OT -0.834 15.9994 0 + 3231 WT1 803 TIP3 H1 HT 0.417 1.008 0 + 3232 WT1 803 TIP3 H2 HT 0.417 1.008 0 + 3233 WT1 804 TIP3 OH2 OT -0.834 15.9994 0 + 3234 WT1 804 TIP3 H1 HT 0.417 1.008 0 + 3235 WT1 804 TIP3 H2 HT 0.417 1.008 0 + 3236 WT1 805 TIP3 OH2 OT -0.834 15.9994 0 + 3237 WT1 805 TIP3 H1 HT 0.417 1.008 0 + 3238 WT1 805 TIP3 H2 HT 0.417 1.008 0 + 3239 WT1 806 TIP3 OH2 OT -0.834 15.9994 0 + 3240 WT1 806 TIP3 H1 HT 0.417 1.008 0 + 3241 WT1 806 TIP3 H2 HT 0.417 1.008 0 + 3242 WT1 807 TIP3 OH2 OT -0.834 15.9994 0 + 3243 WT1 807 TIP3 H1 HT 0.417 1.008 0 + 3244 WT1 807 TIP3 H2 HT 0.417 1.008 0 + 3245 WT1 808 TIP3 OH2 OT -0.834 15.9994 0 + 3246 WT1 808 TIP3 H1 HT 0.417 1.008 0 + 3247 WT1 808 TIP3 H2 HT 0.417 1.008 0 + 3248 WT1 809 TIP3 OH2 OT -0.834 15.9994 0 + 3249 WT1 809 TIP3 H1 HT 0.417 1.008 0 + 3250 WT1 809 TIP3 H2 HT 0.417 1.008 0 + 3251 WT1 810 TIP3 OH2 OT -0.834 15.9994 0 + 3252 WT1 810 TIP3 H1 HT 0.417 1.008 0 + 3253 WT1 810 TIP3 H2 HT 0.417 1.008 0 + 3254 WT1 811 TIP3 OH2 OT -0.834 15.9994 0 + 3255 WT1 811 TIP3 H1 HT 0.417 1.008 0 + 3256 WT1 811 TIP3 H2 HT 0.417 1.008 0 + 3257 WT1 812 TIP3 OH2 OT -0.834 15.9994 0 + 3258 WT1 812 TIP3 H1 HT 0.417 1.008 0 + 3259 WT1 812 TIP3 H2 HT 0.417 1.008 0 + 3260 WT1 813 TIP3 OH2 OT -0.834 15.9994 0 + 3261 WT1 813 TIP3 H1 HT 0.417 1.008 0 + 3262 WT1 813 TIP3 H2 HT 0.417 1.008 0 + 3263 WT1 814 TIP3 OH2 OT -0.834 15.9994 0 + 3264 WT1 814 TIP3 H1 HT 0.417 1.008 0 + 3265 WT1 814 TIP3 H2 HT 0.417 1.008 0 + 3266 WT1 815 TIP3 OH2 OT -0.834 15.9994 0 + 3267 WT1 815 TIP3 H1 HT 0.417 1.008 0 + 3268 WT1 815 TIP3 H2 HT 0.417 1.008 0 + 3269 WT1 816 TIP3 OH2 OT -0.834 15.9994 0 + 3270 WT1 816 TIP3 H1 HT 0.417 1.008 0 + 3271 WT1 816 TIP3 H2 HT 0.417 1.008 0 + 3272 WT1 817 TIP3 OH2 OT -0.834 15.9994 0 + 3273 WT1 817 TIP3 H1 HT 0.417 1.008 0 + 3274 WT1 817 TIP3 H2 HT 0.417 1.008 0 + 3275 WT1 818 TIP3 OH2 OT -0.834 15.9994 0 + 3276 WT1 818 TIP3 H1 HT 0.417 1.008 0 + 3277 WT1 818 TIP3 H2 HT 0.417 1.008 0 + 3278 WT1 819 TIP3 OH2 OT -0.834 15.9994 0 + 3279 WT1 819 TIP3 H1 HT 0.417 1.008 0 + 3280 WT1 819 TIP3 H2 HT 0.417 1.008 0 + 3281 WT1 820 TIP3 OH2 OT -0.834 15.9994 0 + 3282 WT1 820 TIP3 H1 HT 0.417 1.008 0 + 3283 WT1 820 TIP3 H2 HT 0.417 1.008 0 + 3284 WT1 821 TIP3 OH2 OT -0.834 15.9994 0 + 3285 WT1 821 TIP3 H1 HT 0.417 1.008 0 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WT1 829 TIP3 H2 HT 0.417 1.008 0 + 3311 WT1 830 TIP3 OH2 OT -0.834 15.9994 0 + 3312 WT1 830 TIP3 H1 HT 0.417 1.008 0 + 3313 WT1 830 TIP3 H2 HT 0.417 1.008 0 + 3314 WT1 831 TIP3 OH2 OT -0.834 15.9994 0 + 3315 WT1 831 TIP3 H1 HT 0.417 1.008 0 + 3316 WT1 831 TIP3 H2 HT 0.417 1.008 0 + 3317 WT1 832 TIP3 OH2 OT -0.834 15.9994 0 + 3318 WT1 832 TIP3 H1 HT 0.417 1.008 0 + 3319 WT1 832 TIP3 H2 HT 0.417 1.008 0 + 3320 WT1 833 TIP3 OH2 OT -0.834 15.9994 0 + 3321 WT1 833 TIP3 H1 HT 0.417 1.008 0 + 3322 WT1 833 TIP3 H2 HT 0.417 1.008 0 + 3323 WT1 834 TIP3 OH2 OT -0.834 15.9994 0 + 3324 WT1 834 TIP3 H1 HT 0.417 1.008 0 + 3325 WT1 834 TIP3 H2 HT 0.417 1.008 0 + 3326 WT1 835 TIP3 OH2 OT -0.834 15.9994 0 + 3327 WT1 835 TIP3 H1 HT 0.417 1.008 0 + 3328 WT1 835 TIP3 H2 HT 0.417 1.008 0 + 3329 WT1 836 TIP3 OH2 OT -0.834 15.9994 0 + 3330 WT1 836 TIP3 H1 HT 0.417 1.008 0 + 3331 WT1 836 TIP3 H2 HT 0.417 1.008 0 + 3332 WT1 837 TIP3 OH2 OT -0.834 15.9994 0 + 3333 WT1 837 TIP3 H1 HT 0.417 1.008 0 + 3334 WT1 837 TIP3 H2 HT 0.417 1.008 0 + 3335 WT1 838 TIP3 OH2 OT -0.834 15.9994 0 + 3336 WT1 838 TIP3 H1 HT 0.417 1.008 0 + 3337 WT1 838 TIP3 H2 HT 0.417 1.008 0 + 3338 WT1 839 TIP3 OH2 OT -0.834 15.9994 0 + 3339 WT1 839 TIP3 H1 HT 0.417 1.008 0 + 3340 WT1 839 TIP3 H2 HT 0.417 1.008 0 + 3341 WT1 840 TIP3 OH2 OT -0.834 15.9994 0 + 3342 WT1 840 TIP3 H1 HT 0.417 1.008 0 + 3343 WT1 840 TIP3 H2 HT 0.417 1.008 0 + 3344 WT1 841 TIP3 OH2 OT -0.834 15.9994 0 + 3345 WT1 841 TIP3 H1 HT 0.417 1.008 0 + 3346 WT1 841 TIP3 H2 HT 0.417 1.008 0 + 3347 WT1 842 TIP3 OH2 OT -0.834 15.9994 0 + 3348 WT1 842 TIP3 H1 HT 0.417 1.008 0 + 3349 WT1 842 TIP3 H2 HT 0.417 1.008 0 + 3350 WT1 843 TIP3 OH2 OT -0.834 15.9994 0 + 3351 WT1 843 TIP3 H1 HT 0.417 1.008 0 + 3352 WT1 843 TIP3 H2 HT 0.417 1.008 0 + 3353 WT1 844 TIP3 OH2 OT -0.834 15.9994 0 + 3354 WT1 844 TIP3 H1 HT 0.417 1.008 0 + 3355 WT1 844 TIP3 H2 HT 0.417 1.008 0 + 3356 WT1 845 TIP3 OH2 OT -0.834 15.9994 0 + 3357 WT1 845 TIP3 H1 HT 0.417 1.008 0 + 3358 WT1 845 TIP3 H2 HT 0.417 1.008 0 + 3359 WT1 846 TIP3 OH2 OT -0.834 15.9994 0 + 3360 WT1 846 TIP3 H1 HT 0.417 1.008 0 + 3361 WT1 846 TIP3 H2 HT 0.417 1.008 0 + 3362 WT1 847 TIP3 OH2 OT -0.834 15.9994 0 + 3363 WT1 847 TIP3 H1 HT 0.417 1.008 0 + 3364 WT1 847 TIP3 H2 HT 0.417 1.008 0 + 3365 WT1 848 TIP3 OH2 OT -0.834 15.9994 0 + 3366 WT1 848 TIP3 H1 HT 0.417 1.008 0 + 3367 WT1 848 TIP3 H2 HT 0.417 1.008 0 + 3368 WT1 849 TIP3 OH2 OT -0.834 15.9994 0 + 3369 WT1 849 TIP3 H1 HT 0.417 1.008 0 + 3370 WT1 849 TIP3 H2 HT 0.417 1.008 0 + 3371 WT1 850 TIP3 OH2 OT -0.834 15.9994 0 + 3372 WT1 850 TIP3 H1 HT 0.417 1.008 0 + 3373 WT1 850 TIP3 H2 HT 0.417 1.008 0 + 3374 WT1 851 TIP3 OH2 OT -0.834 15.9994 0 + 3375 WT1 851 TIP3 H1 HT 0.417 1.008 0 + 3376 WT1 851 TIP3 H2 HT 0.417 1.008 0 + 3377 WT1 852 TIP3 OH2 OT -0.834 15.9994 0 + 3378 WT1 852 TIP3 H1 HT 0.417 1.008 0 + 3379 WT1 852 TIP3 H2 HT 0.417 1.008 0 + 3380 WT1 853 TIP3 OH2 OT -0.834 15.9994 0 + 3381 WT1 853 TIP3 H1 HT 0.417 1.008 0 + 3382 WT1 853 TIP3 H2 HT 0.417 1.008 0 + 3383 WT1 854 TIP3 OH2 OT -0.834 15.9994 0 + 3384 WT1 854 TIP3 H1 HT 0.417 1.008 0 + 3385 WT1 854 TIP3 H2 HT 0.417 1.008 0 + 3386 WT1 855 TIP3 OH2 OT -0.834 15.9994 0 + 3387 WT1 855 TIP3 H1 HT 0.417 1.008 0 + 3388 WT1 855 TIP3 H2 HT 0.417 1.008 0 + 3389 WT1 856 TIP3 OH2 OT -0.834 15.9994 0 + 3390 WT1 856 TIP3 H1 HT 0.417 1.008 0 + 3391 WT1 856 TIP3 H2 HT 0.417 1.008 0 + 3392 WT1 857 TIP3 OH2 OT -0.834 15.9994 0 + 3393 WT1 857 TIP3 H1 HT 0.417 1.008 0 + 3394 WT1 857 TIP3 H2 HT 0.417 1.008 0 + 3395 WT1 858 TIP3 OH2 OT -0.834 15.9994 0 + 3396 WT1 858 TIP3 H1 HT 0.417 1.008 0 + 3397 WT1 858 TIP3 H2 HT 0.417 1.008 0 + 3398 WT1 859 TIP3 OH2 OT -0.834 15.9994 0 + 3399 WT1 859 TIP3 H1 HT 0.417 1.008 0 + 3400 WT1 859 TIP3 H2 HT 0.417 1.008 0 + 3401 WT1 860 TIP3 OH2 OT -0.834 15.9994 0 + 3402 WT1 860 TIP3 H1 HT 0.417 1.008 0 + 3403 WT1 860 TIP3 H2 HT 0.417 1.008 0 + 3404 WT1 861 TIP3 OH2 OT -0.834 15.9994 0 + 3405 WT1 861 TIP3 H1 HT 0.417 1.008 0 + 3406 WT1 861 TIP3 H2 HT 0.417 1.008 0 + 3407 WT1 862 TIP3 OH2 OT -0.834 15.9994 0 + 3408 WT1 862 TIP3 H1 HT 0.417 1.008 0 + 3409 WT1 862 TIP3 H2 HT 0.417 1.008 0 + 3410 WT1 863 TIP3 OH2 OT -0.834 15.9994 0 + 3411 WT1 863 TIP3 H1 HT 0.417 1.008 0 + 3412 WT1 863 TIP3 H2 HT 0.417 1.008 0 + 3413 WT1 864 TIP3 OH2 OT -0.834 15.9994 0 + 3414 WT1 864 TIP3 H1 HT 0.417 1.008 0 + 3415 WT1 864 TIP3 H2 HT 0.417 1.008 0 + 3416 WT1 865 TIP3 OH2 OT -0.834 15.9994 0 + 3417 WT1 865 TIP3 H1 HT 0.417 1.008 0 + 3418 WT1 865 TIP3 H2 HT 0.417 1.008 0 + 3419 WT1 866 TIP3 OH2 OT -0.834 15.9994 0 + 3420 WT1 866 TIP3 H1 HT 0.417 1.008 0 + 3421 WT1 866 TIP3 H2 HT 0.417 1.008 0 + 3422 WT1 867 TIP3 OH2 OT -0.834 15.9994 0 + 3423 WT1 867 TIP3 H1 HT 0.417 1.008 0 + 3424 WT1 867 TIP3 H2 HT 0.417 1.008 0 + 3425 WT1 869 TIP3 OH2 OT -0.834 15.9994 0 + 3426 WT1 869 TIP3 H1 HT 0.417 1.008 0 + 3427 WT1 869 TIP3 H2 HT 0.417 1.008 0 + 3428 WT1 870 TIP3 OH2 OT -0.834 15.9994 0 + 3429 WT1 870 TIP3 H1 HT 0.417 1.008 0 + 3430 WT1 870 TIP3 H2 HT 0.417 1.008 0 + 3431 WT1 871 TIP3 OH2 OT -0.834 15.9994 0 + 3432 WT1 871 TIP3 H1 HT 0.417 1.008 0 + 3433 WT1 871 TIP3 H2 HT 0.417 1.008 0 + 3434 WT1 872 TIP3 OH2 OT -0.834 15.9994 0 + 3435 WT1 872 TIP3 H1 HT 0.417 1.008 0 + 3436 WT1 872 TIP3 H2 HT 0.417 1.008 0 + 3437 WT1 873 TIP3 OH2 OT -0.834 15.9994 0 + 3438 WT1 873 TIP3 H1 HT 0.417 1.008 0 + 3439 WT1 873 TIP3 H2 HT 0.417 1.008 0 + 3440 WT1 874 TIP3 OH2 OT -0.834 15.9994 0 + 3441 WT1 874 TIP3 H1 HT 0.417 1.008 0 + 3442 WT1 874 TIP3 H2 HT 0.417 1.008 0 + 3443 WT1 875 TIP3 OH2 OT -0.834 15.9994 0 + 3444 WT1 875 TIP3 H1 HT 0.417 1.008 0 + 3445 WT1 875 TIP3 H2 HT 0.417 1.008 0 + 3446 WT1 876 TIP3 OH2 OT -0.834 15.9994 0 + 3447 WT1 876 TIP3 H1 HT 0.417 1.008 0 + 3448 WT1 876 TIP3 H2 HT 0.417 1.008 0 + 3449 WT1 877 TIP3 OH2 OT -0.834 15.9994 0 + 3450 WT1 877 TIP3 H1 HT 0.417 1.008 0 + 3451 WT1 877 TIP3 H2 HT 0.417 1.008 0 + 3452 WT1 878 TIP3 OH2 OT -0.834 15.9994 0 + 3453 WT1 878 TIP3 H1 HT 0.417 1.008 0 + 3454 WT1 878 TIP3 H2 HT 0.417 1.008 0 + 3455 WT1 880 TIP3 OH2 OT -0.834 15.9994 0 + 3456 WT1 880 TIP3 H1 HT 0.417 1.008 0 + 3457 WT1 880 TIP3 H2 HT 0.417 1.008 0 + 3458 WT1 881 TIP3 OH2 OT -0.834 15.9994 0 + 3459 WT1 881 TIP3 H1 HT 0.417 1.008 0 + 3460 WT1 881 TIP3 H2 HT 0.417 1.008 0 + 3461 WT1 883 TIP3 OH2 OT -0.834 15.9994 0 + 3462 WT1 883 TIP3 H1 HT 0.417 1.008 0 + 3463 WT1 883 TIP3 H2 HT 0.417 1.008 0 + 3464 WT1 884 TIP3 OH2 OT -0.834 15.9994 0 + 3465 WT1 884 TIP3 H1 HT 0.417 1.008 0 + 3466 WT1 884 TIP3 H2 HT 0.417 1.008 0 + 3467 WT1 885 TIP3 OH2 OT -0.834 15.9994 0 + 3468 WT1 885 TIP3 H1 HT 0.417 1.008 0 + 3469 WT1 885 TIP3 H2 HT 0.417 1.008 0 + 3470 WT1 886 TIP3 OH2 OT -0.834 15.9994 0 + 3471 WT1 886 TIP3 H1 HT 0.417 1.008 0 + 3472 WT1 886 TIP3 H2 HT 0.417 1.008 0 + 3473 WT1 887 TIP3 OH2 OT -0.834 15.9994 0 + 3474 WT1 887 TIP3 H1 HT 0.417 1.008 0 + 3475 WT1 887 TIP3 H2 HT 0.417 1.008 0 + 3476 WT1 889 TIP3 OH2 OT -0.834 15.9994 0 + 3477 WT1 889 TIP3 H1 HT 0.417 1.008 0 + 3478 WT1 889 TIP3 H2 HT 0.417 1.008 0 + 3479 WT1 890 TIP3 OH2 OT -0.834 15.9994 0 + 3480 WT1 890 TIP3 H1 HT 0.417 1.008 0 + 3481 WT1 890 TIP3 H2 HT 0.417 1.008 0 + 3482 WT1 891 TIP3 OH2 OT -0.834 15.9994 0 + 3483 WT1 891 TIP3 H1 HT 0.417 1.008 0 + 3484 WT1 891 TIP3 H2 HT 0.417 1.008 0 + 3485 WT1 893 TIP3 OH2 OT -0.834 15.9994 0 + 3486 WT1 893 TIP3 H1 HT 0.417 1.008 0 + 3487 WT1 893 TIP3 H2 HT 0.417 1.008 0 + 3488 WT1 894 TIP3 OH2 OT -0.834 15.9994 0 + 3489 WT1 894 TIP3 H1 HT 0.417 1.008 0 + 3490 WT1 894 TIP3 H2 HT 0.417 1.008 0 + 3491 WT1 895 TIP3 OH2 OT -0.834 15.9994 0 + 3492 WT1 895 TIP3 H1 HT 0.417 1.008 0 + 3493 WT1 895 TIP3 H2 HT 0.417 1.008 0 + 3494 WT1 896 TIP3 OH2 OT -0.834 15.9994 0 + 3495 WT1 896 TIP3 H1 HT 0.417 1.008 0 + 3496 WT1 896 TIP3 H2 HT 0.417 1.008 0 + 3497 WT1 897 TIP3 OH2 OT -0.834 15.9994 0 + 3498 WT1 897 TIP3 H1 HT 0.417 1.008 0 + 3499 WT1 897 TIP3 H2 HT 0.417 1.008 0 + 3500 WT1 898 TIP3 OH2 OT -0.834 15.9994 0 + 3501 WT1 898 TIP3 H1 HT 0.417 1.008 0 + 3502 WT1 898 TIP3 H2 HT 0.417 1.008 0 + 3503 WT1 899 TIP3 OH2 OT -0.834 15.9994 0 + 3504 WT1 899 TIP3 H1 HT 0.417 1.008 0 + 3505 WT1 899 TIP3 H2 HT 0.417 1.008 0 + 3506 WT1 900 TIP3 OH2 OT -0.834 15.9994 0 + 3507 WT1 900 TIP3 H1 HT 0.417 1.008 0 + 3508 WT1 900 TIP3 H2 HT 0.417 1.008 0 + 3509 WT1 901 TIP3 OH2 OT -0.834 15.9994 0 + 3510 WT1 901 TIP3 H1 HT 0.417 1.008 0 + 3511 WT1 901 TIP3 H2 HT 0.417 1.008 0 + 3512 WT1 902 TIP3 OH2 OT -0.834 15.9994 0 + 3513 WT1 902 TIP3 H1 HT 0.417 1.008 0 + 3514 WT1 902 TIP3 H2 HT 0.417 1.008 0 + 3515 WT1 903 TIP3 OH2 OT -0.834 15.9994 0 + 3516 WT1 903 TIP3 H1 HT 0.417 1.008 0 + 3517 WT1 903 TIP3 H2 HT 0.417 1.008 0 + 3518 WT1 904 TIP3 OH2 OT -0.834 15.9994 0 + 3519 WT1 904 TIP3 H1 HT 0.417 1.008 0 + 3520 WT1 904 TIP3 H2 HT 0.417 1.008 0 + 3521 WT1 905 TIP3 OH2 OT -0.834 15.9994 0 + 3522 WT1 905 TIP3 H1 HT 0.417 1.008 0 + 3523 WT1 905 TIP3 H2 HT 0.417 1.008 0 + 3524 WT1 906 TIP3 OH2 OT -0.834 15.9994 0 + 3525 WT1 906 TIP3 H1 HT 0.417 1.008 0 + 3526 WT1 906 TIP3 H2 HT 0.417 1.008 0 + 3527 WT1 907 TIP3 OH2 OT -0.834 15.9994 0 + 3528 WT1 907 TIP3 H1 HT 0.417 1.008 0 + 3529 WT1 907 TIP3 H2 HT 0.417 1.008 0 + 3530 WT1 908 TIP3 OH2 OT -0.834 15.9994 0 + 3531 WT1 908 TIP3 H1 HT 0.417 1.008 0 + 3532 WT1 908 TIP3 H2 HT 0.417 1.008 0 + 3533 WT1 909 TIP3 OH2 OT -0.834 15.9994 0 + 3534 WT1 909 TIP3 H1 HT 0.417 1.008 0 + 3535 WT1 909 TIP3 H2 HT 0.417 1.008 0 + 3536 WT1 910 TIP3 OH2 OT -0.834 15.9994 0 + 3537 WT1 910 TIP3 H1 HT 0.417 1.008 0 + 3538 WT1 910 TIP3 H2 HT 0.417 1.008 0 + 3539 WT1 911 TIP3 OH2 OT -0.834 15.9994 0 + 3540 WT1 911 TIP3 H1 HT 0.417 1.008 0 + 3541 WT1 911 TIP3 H2 HT 0.417 1.008 0 + 3542 WT1 912 TIP3 OH2 OT -0.834 15.9994 0 + 3543 WT1 912 TIP3 H1 HT 0.417 1.008 0 + 3544 WT1 912 TIP3 H2 HT 0.417 1.008 0 + 3545 WT1 913 TIP3 OH2 OT -0.834 15.9994 0 + 3546 WT1 913 TIP3 H1 HT 0.417 1.008 0 + 3547 WT1 913 TIP3 H2 HT 0.417 1.008 0 + 3548 WT1 914 TIP3 OH2 OT -0.834 15.9994 0 + 3549 WT1 914 TIP3 H1 HT 0.417 1.008 0 + 3550 WT1 914 TIP3 H2 HT 0.417 1.008 0 + 3551 WT1 915 TIP3 OH2 OT -0.834 15.9994 0 + 3552 WT1 915 TIP3 H1 HT 0.417 1.008 0 + 3553 WT1 915 TIP3 H2 HT 0.417 1.008 0 + 3554 WT1 916 TIP3 OH2 OT -0.834 15.9994 0 + 3555 WT1 916 TIP3 H1 HT 0.417 1.008 0 + 3556 WT1 916 TIP3 H2 HT 0.417 1.008 0 + 3557 WT1 917 TIP3 OH2 OT -0.834 15.9994 0 + 3558 WT1 917 TIP3 H1 HT 0.417 1.008 0 + 3559 WT1 917 TIP3 H2 HT 0.417 1.008 0 + 3560 WT1 918 TIP3 OH2 OT -0.834 15.9994 0 + 3561 WT1 918 TIP3 H1 HT 0.417 1.008 0 + 3562 WT1 918 TIP3 H2 HT 0.417 1.008 0 + 3563 WT1 919 TIP3 OH2 OT -0.834 15.9994 0 + 3564 WT1 919 TIP3 H1 HT 0.417 1.008 0 + 3565 WT1 919 TIP3 H2 HT 0.417 1.008 0 + 3566 WT1 920 TIP3 OH2 OT -0.834 15.9994 0 + 3567 WT1 920 TIP3 H1 HT 0.417 1.008 0 + 3568 WT1 920 TIP3 H2 HT 0.417 1.008 0 + 3569 WT1 921 TIP3 OH2 OT -0.834 15.9994 0 + 3570 WT1 921 TIP3 H1 HT 0.417 1.008 0 + 3571 WT1 921 TIP3 H2 HT 0.417 1.008 0 + 3572 WT1 922 TIP3 OH2 OT -0.834 15.9994 0 + 3573 WT1 922 TIP3 H1 HT 0.417 1.008 0 + 3574 WT1 922 TIP3 H2 HT 0.417 1.008 0 + 3575 WT1 923 TIP3 OH2 OT -0.834 15.9994 0 + 3576 WT1 923 TIP3 H1 HT 0.417 1.008 0 + 3577 WT1 923 TIP3 H2 HT 0.417 1.008 0 + 3578 WT1 924 TIP3 OH2 OT -0.834 15.9994 0 + 3579 WT1 924 TIP3 H1 HT 0.417 1.008 0 + 3580 WT1 924 TIP3 H2 HT 0.417 1.008 0 + 3581 WT1 925 TIP3 OH2 OT -0.834 15.9994 0 + 3582 WT1 925 TIP3 H1 HT 0.417 1.008 0 + 3583 WT1 925 TIP3 H2 HT 0.417 1.008 0 + 3584 WT1 926 TIP3 OH2 OT -0.834 15.9994 0 + 3585 WT1 926 TIP3 H1 HT 0.417 1.008 0 + 3586 WT1 926 TIP3 H2 HT 0.417 1.008 0 + 3587 WT1 927 TIP3 OH2 OT -0.834 15.9994 0 + 3588 WT1 927 TIP3 H1 HT 0.417 1.008 0 + 3589 WT1 927 TIP3 H2 HT 0.417 1.008 0 + 3590 WT1 928 TIP3 OH2 OT -0.834 15.9994 0 + 3591 WT1 928 TIP3 H1 HT 0.417 1.008 0 + 3592 WT1 928 TIP3 H2 HT 0.417 1.008 0 + 3593 WT1 929 TIP3 OH2 OT -0.834 15.9994 0 + 3594 WT1 929 TIP3 H1 HT 0.417 1.008 0 + 3595 WT1 929 TIP3 H2 HT 0.417 1.008 0 + 3596 WT1 930 TIP3 OH2 OT -0.834 15.9994 0 + 3597 WT1 930 TIP3 H1 HT 0.417 1.008 0 + 3598 WT1 930 TIP3 H2 HT 0.417 1.008 0 + 3599 WT1 931 TIP3 OH2 OT -0.834 15.9994 0 + 3600 WT1 931 TIP3 H1 HT 0.417 1.008 0 + 3601 WT1 931 TIP3 H2 HT 0.417 1.008 0 + 3602 WT1 932 TIP3 OH2 OT -0.834 15.9994 0 + 3603 WT1 932 TIP3 H1 HT 0.417 1.008 0 + 3604 WT1 932 TIP3 H2 HT 0.417 1.008 0 + 3605 WT1 933 TIP3 OH2 OT -0.834 15.9994 0 + 3606 WT1 933 TIP3 H1 HT 0.417 1.008 0 + 3607 WT1 933 TIP3 H2 HT 0.417 1.008 0 + 3608 WT1 934 TIP3 OH2 OT -0.834 15.9994 0 + 3609 WT1 934 TIP3 H1 HT 0.417 1.008 0 + 3610 WT1 934 TIP3 H2 HT 0.417 1.008 0 + 3611 WT1 935 TIP3 OH2 OT -0.834 15.9994 0 + 3612 WT1 935 TIP3 H1 HT 0.417 1.008 0 + 3613 WT1 935 TIP3 H2 HT 0.417 1.008 0 + 3614 WT1 936 TIP3 OH2 OT -0.834 15.9994 0 + 3615 WT1 936 TIP3 H1 HT 0.417 1.008 0 + 3616 WT1 936 TIP3 H2 HT 0.417 1.008 0 + 3617 WT1 937 TIP3 OH2 OT -0.834 15.9994 0 + 3618 WT1 937 TIP3 H1 HT 0.417 1.008 0 + 3619 WT1 937 TIP3 H2 HT 0.417 1.008 0 + 3620 WT1 938 TIP3 OH2 OT -0.834 15.9994 0 + 3621 WT1 938 TIP3 H1 HT 0.417 1.008 0 + 3622 WT1 938 TIP3 H2 HT 0.417 1.008 0 + 3623 WT1 939 TIP3 OH2 OT -0.834 15.9994 0 + 3624 WT1 939 TIP3 H1 HT 0.417 1.008 0 + 3625 WT1 939 TIP3 H2 HT 0.417 1.008 0 + 3626 WT1 940 TIP3 OH2 OT -0.834 15.9994 0 + 3627 WT1 940 TIP3 H1 HT 0.417 1.008 0 + 3628 WT1 940 TIP3 H2 HT 0.417 1.008 0 + 3629 WT1 941 TIP3 OH2 OT -0.834 15.9994 0 + 3630 WT1 941 TIP3 H1 HT 0.417 1.008 0 + 3631 WT1 941 TIP3 H2 HT 0.417 1.008 0 + 3632 WT1 942 TIP3 OH2 OT -0.834 15.9994 0 + 3633 WT1 942 TIP3 H1 HT 0.417 1.008 0 + 3634 WT1 942 TIP3 H2 HT 0.417 1.008 0 + 3635 WT1 943 TIP3 OH2 OT -0.834 15.9994 0 + 3636 WT1 943 TIP3 H1 HT 0.417 1.008 0 + 3637 WT1 943 TIP3 H2 HT 0.417 1.008 0 + 3638 WT1 944 TIP3 OH2 OT -0.834 15.9994 0 + 3639 WT1 944 TIP3 H1 HT 0.417 1.008 0 + 3640 WT1 944 TIP3 H2 HT 0.417 1.008 0 + 3641 WT1 945 TIP3 OH2 OT -0.834 15.9994 0 + 3642 WT1 945 TIP3 H1 HT 0.417 1.008 0 + 3643 WT1 945 TIP3 H2 HT 0.417 1.008 0 + 3644 WT1 946 TIP3 OH2 OT -0.834 15.9994 0 + 3645 WT1 946 TIP3 H1 HT 0.417 1.008 0 + 3646 WT1 946 TIP3 H2 HT 0.417 1.008 0 + 3647 WT1 947 TIP3 OH2 OT -0.834 15.9994 0 + 3648 WT1 947 TIP3 H1 HT 0.417 1.008 0 + 3649 WT1 947 TIP3 H2 HT 0.417 1.008 0 + 3650 WT1 948 TIP3 OH2 OT -0.834 15.9994 0 + 3651 WT1 948 TIP3 H1 HT 0.417 1.008 0 + 3652 WT1 948 TIP3 H2 HT 0.417 1.008 0 + 3653 WT1 949 TIP3 OH2 OT -0.834 15.9994 0 + 3654 WT1 949 TIP3 H1 HT 0.417 1.008 0 + 3655 WT1 949 TIP3 H2 HT 0.417 1.008 0 + 3656 WT1 950 TIP3 OH2 OT -0.834 15.9994 0 + 3657 WT1 950 TIP3 H1 HT 0.417 1.008 0 + 3658 WT1 950 TIP3 H2 HT 0.417 1.008 0 + 3659 WT1 951 TIP3 OH2 OT -0.834 15.9994 0 + 3660 WT1 951 TIP3 H1 HT 0.417 1.008 0 + 3661 WT1 951 TIP3 H2 HT 0.417 1.008 0 + 3662 WT1 952 TIP3 OH2 OT -0.834 15.9994 0 + 3663 WT1 952 TIP3 H1 HT 0.417 1.008 0 + 3664 WT1 952 TIP3 H2 HT 0.417 1.008 0 + 3665 WT1 953 TIP3 OH2 OT -0.834 15.9994 0 + 3666 WT1 953 TIP3 H1 HT 0.417 1.008 0 + 3667 WT1 953 TIP3 H2 HT 0.417 1.008 0 + 3668 WT1 954 TIP3 OH2 OT -0.834 15.9994 0 + 3669 WT1 954 TIP3 H1 HT 0.417 1.008 0 + 3670 WT1 954 TIP3 H2 HT 0.417 1.008 0 + 3671 WT1 955 TIP3 OH2 OT -0.834 15.9994 0 + 3672 WT1 955 TIP3 H1 HT 0.417 1.008 0 + 3673 WT1 955 TIP3 H2 HT 0.417 1.008 0 + 3674 WT1 956 TIP3 OH2 OT -0.834 15.9994 0 + 3675 WT1 956 TIP3 H1 HT 0.417 1.008 0 + 3676 WT1 956 TIP3 H2 HT 0.417 1.008 0 + 3677 WT1 957 TIP3 OH2 OT -0.834 15.9994 0 + 3678 WT1 957 TIP3 H1 HT 0.417 1.008 0 + 3679 WT1 957 TIP3 H2 HT 0.417 1.008 0 + 3680 WT1 958 TIP3 OH2 OT -0.834 15.9994 0 + 3681 WT1 958 TIP3 H1 HT 0.417 1.008 0 + 3682 WT1 958 TIP3 H2 HT 0.417 1.008 0 + 3683 WT1 959 TIP3 OH2 OT -0.834 15.9994 0 + 3684 WT1 959 TIP3 H1 HT 0.417 1.008 0 + 3685 WT1 959 TIP3 H2 HT 0.417 1.008 0 + 3686 WT1 960 TIP3 OH2 OT -0.834 15.9994 0 + 3687 WT1 960 TIP3 H1 HT 0.417 1.008 0 + 3688 WT1 960 TIP3 H2 HT 0.417 1.008 0 + 3689 WT1 961 TIP3 OH2 OT -0.834 15.9994 0 + 3690 WT1 961 TIP3 H1 HT 0.417 1.008 0 + 3691 WT1 961 TIP3 H2 HT 0.417 1.008 0 + 3692 WT1 962 TIP3 OH2 OT -0.834 15.9994 0 + 3693 WT1 962 TIP3 H1 HT 0.417 1.008 0 + 3694 WT1 962 TIP3 H2 HT 0.417 1.008 0 + 3695 WT1 963 TIP3 OH2 OT -0.834 15.9994 0 + 3696 WT1 963 TIP3 H1 HT 0.417 1.008 0 + 3697 WT1 963 TIP3 H2 HT 0.417 1.008 0 + 3698 WT1 964 TIP3 OH2 OT -0.834 15.9994 0 + 3699 WT1 964 TIP3 H1 HT 0.417 1.008 0 + 3700 WT1 964 TIP3 H2 HT 0.417 1.008 0 + 3701 WT1 965 TIP3 OH2 OT -0.834 15.9994 0 + 3702 WT1 965 TIP3 H1 HT 0.417 1.008 0 + 3703 WT1 965 TIP3 H2 HT 0.417 1.008 0 + 3704 WT1 966 TIP3 OH2 OT -0.834 15.9994 0 + 3705 WT1 966 TIP3 H1 HT 0.417 1.008 0 + 3706 WT1 966 TIP3 H2 HT 0.417 1.008 0 + 3707 WT1 967 TIP3 OH2 OT -0.834 15.9994 0 + 3708 WT1 967 TIP3 H1 HT 0.417 1.008 0 + 3709 WT1 967 TIP3 H2 HT 0.417 1.008 0 + 3710 WT1 968 TIP3 OH2 OT -0.834 15.9994 0 + 3711 WT1 968 TIP3 H1 HT 0.417 1.008 0 + 3712 WT1 968 TIP3 H2 HT 0.417 1.008 0 + 3713 WT1 969 TIP3 OH2 OT -0.834 15.9994 0 + 3714 WT1 969 TIP3 H1 HT 0.417 1.008 0 + 3715 WT1 969 TIP3 H2 HT 0.417 1.008 0 + 3716 WT1 970 TIP3 OH2 OT -0.834 15.9994 0 + 3717 WT1 970 TIP3 H1 HT 0.417 1.008 0 + 3718 WT1 970 TIP3 H2 HT 0.417 1.008 0 + 3719 WT1 971 TIP3 OH2 OT -0.834 15.9994 0 + 3720 WT1 971 TIP3 H1 HT 0.417 1.008 0 + 3721 WT1 971 TIP3 H2 HT 0.417 1.008 0 + 3722 WT1 972 TIP3 OH2 OT -0.834 15.9994 0 + 3723 WT1 972 TIP3 H1 HT 0.417 1.008 0 + 3724 WT1 972 TIP3 H2 HT 0.417 1.008 0 + 3725 WT1 973 TIP3 OH2 OT -0.834 15.9994 0 + 3726 WT1 973 TIP3 H1 HT 0.417 1.008 0 + 3727 WT1 973 TIP3 H2 HT 0.417 1.008 0 + 3728 WT1 974 TIP3 OH2 OT -0.834 15.9994 0 + 3729 WT1 974 TIP3 H1 HT 0.417 1.008 0 + 3730 WT1 974 TIP3 H2 HT 0.417 1.008 0 + 3731 WT1 975 TIP3 OH2 OT -0.834 15.9994 0 + 3732 WT1 975 TIP3 H1 HT 0.417 1.008 0 + 3733 WT1 975 TIP3 H2 HT 0.417 1.008 0 + 3734 WT1 976 TIP3 OH2 OT -0.834 15.9994 0 + 3735 WT1 976 TIP3 H1 HT 0.417 1.008 0 + 3736 WT1 976 TIP3 H2 HT 0.417 1.008 0 + 3737 WT1 977 TIP3 OH2 OT -0.834 15.9994 0 + 3738 WT1 977 TIP3 H1 HT 0.417 1.008 0 + 3739 WT1 977 TIP3 H2 HT 0.417 1.008 0 + 3740 WT1 978 TIP3 OH2 OT -0.834 15.9994 0 + 3741 WT1 978 TIP3 H1 HT 0.417 1.008 0 + 3742 WT1 978 TIP3 H2 HT 0.417 1.008 0 + 3743 WT1 979 TIP3 OH2 OT -0.834 15.9994 0 + 3744 WT1 979 TIP3 H1 HT 0.417 1.008 0 + 3745 WT1 979 TIP3 H2 HT 0.417 1.008 0 + 3746 WT1 980 TIP3 OH2 OT -0.834 15.9994 0 + 3747 WT1 980 TIP3 H1 HT 0.417 1.008 0 + 3748 WT1 980 TIP3 H2 HT 0.417 1.008 0 + 3749 WT1 982 TIP3 OH2 OT -0.834 15.9994 0 + 3750 WT1 982 TIP3 H1 HT 0.417 1.008 0 + 3751 WT1 982 TIP3 H2 HT 0.417 1.008 0 + 3752 WT1 983 TIP3 OH2 OT -0.834 15.9994 0 + 3753 WT1 983 TIP3 H1 HT 0.417 1.008 0 + 3754 WT1 983 TIP3 H2 HT 0.417 1.008 0 + 3755 WT1 984 TIP3 OH2 OT -0.834 15.9994 0 + 3756 WT1 984 TIP3 H1 HT 0.417 1.008 0 + 3757 WT1 984 TIP3 H2 HT 0.417 1.008 0 + 3758 WT1 985 TIP3 OH2 OT -0.834 15.9994 0 + 3759 WT1 985 TIP3 H1 HT 0.417 1.008 0 + 3760 WT1 985 TIP3 H2 HT 0.417 1.008 0 + 3761 WT1 986 TIP3 OH2 OT -0.834 15.9994 0 + 3762 WT1 986 TIP3 H1 HT 0.417 1.008 0 + 3763 WT1 986 TIP3 H2 HT 0.417 1.008 0 + 3764 WT1 988 TIP3 OH2 OT -0.834 15.9994 0 + 3765 WT1 988 TIP3 H1 HT 0.417 1.008 0 + 3766 WT1 988 TIP3 H2 HT 0.417 1.008 0 + 3767 WT1 989 TIP3 OH2 OT -0.834 15.9994 0 + 3768 WT1 989 TIP3 H1 HT 0.417 1.008 0 + 3769 WT1 989 TIP3 H2 HT 0.417 1.008 0 + 3770 WT1 990 TIP3 OH2 OT -0.834 15.9994 0 + 3771 WT1 990 TIP3 H1 HT 0.417 1.008 0 + 3772 WT1 990 TIP3 H2 HT 0.417 1.008 0 + 3773 WT1 991 TIP3 OH2 OT -0.834 15.9994 0 + 3774 WT1 991 TIP3 H1 HT 0.417 1.008 0 + 3775 WT1 991 TIP3 H2 HT 0.417 1.008 0 + 3776 WT1 992 TIP3 OH2 OT -0.834 15.9994 0 + 3777 WT1 992 TIP3 H1 HT 0.417 1.008 0 + 3778 WT1 992 TIP3 H2 HT 0.417 1.008 0 + 3779 WT1 994 TIP3 OH2 OT -0.834 15.9994 0 + 3780 WT1 994 TIP3 H1 HT 0.417 1.008 0 + 3781 WT1 994 TIP3 H2 HT 0.417 1.008 0 + 3782 WT1 995 TIP3 OH2 OT -0.834 15.9994 0 + 3783 WT1 995 TIP3 H1 HT 0.417 1.008 0 + 3784 WT1 995 TIP3 H2 HT 0.417 1.008 0 + 3785 WT1 996 TIP3 OH2 OT -0.834 15.9994 0 + 3786 WT1 996 TIP3 H1 HT 0.417 1.008 0 + 3787 WT1 996 TIP3 H2 HT 0.417 1.008 0 + 3788 WT1 997 TIP3 OH2 OT -0.834 15.9994 0 + 3789 WT1 997 TIP3 H1 HT 0.417 1.008 0 + 3790 WT1 997 TIP3 H2 HT 0.417 1.008 0 + 3791 WT1 998 TIP3 OH2 OT -0.834 15.9994 0 + 3792 WT1 998 TIP3 H1 HT 0.417 1.008 0 + 3793 WT1 998 TIP3 H2 HT 0.417 1.008 0 + 3794 WT1 999 TIP3 OH2 OT -0.834 15.9994 0 + 3795 WT1 999 TIP3 H1 HT 0.417 1.008 0 + 3796 WT1 999 TIP3 H2 HT 0.417 1.008 0 + 3797 WT1 1000 TIP3 OH2 OT -0.834 15.9994 0 + 3798 WT1 1000 TIP3 H1 HT 0.417 1.008 0 + 3799 WT1 1000 TIP3 H2 HT 0.417 1.008 0 + 3800 WT1 1001 TIP3 OH2 OT -0.834 15.9994 0 + 3801 WT1 1001 TIP3 H1 HT 0.417 1.008 0 + 3802 WT1 1001 TIP3 H2 HT 0.417 1.008 0 + 3803 WT1 1002 TIP3 OH2 OT -0.834 15.9994 0 + 3804 WT1 1002 TIP3 H1 HT 0.417 1.008 0 + 3805 WT1 1002 TIP3 H2 HT 0.417 1.008 0 + 3806 WT1 1003 TIP3 OH2 OT -0.834 15.9994 0 + 3807 WT1 1003 TIP3 H1 HT 0.417 1.008 0 + 3808 WT1 1003 TIP3 H2 HT 0.417 1.008 0 + 3809 WT1 1004 TIP3 OH2 OT -0.834 15.9994 0 + 3810 WT1 1004 TIP3 H1 HT 0.417 1.008 0 + 3811 WT1 1004 TIP3 H2 HT 0.417 1.008 0 + 3812 WT1 1005 TIP3 OH2 OT -0.834 15.9994 0 + 3813 WT1 1005 TIP3 H1 HT 0.417 1.008 0 + 3814 WT1 1005 TIP3 H2 HT 0.417 1.008 0 + 3815 WT1 1006 TIP3 OH2 OT -0.834 15.9994 0 + 3816 WT1 1006 TIP3 H1 HT 0.417 1.008 0 + 3817 WT1 1006 TIP3 H2 HT 0.417 1.008 0 + 3818 WT1 1007 TIP3 OH2 OT -0.834 15.9994 0 + 3819 WT1 1007 TIP3 H1 HT 0.417 1.008 0 + 3820 WT1 1007 TIP3 H2 HT 0.417 1.008 0 + 3821 WT1 1008 TIP3 OH2 OT -0.834 15.9994 0 + 3822 WT1 1008 TIP3 H1 HT 0.417 1.008 0 + 3823 WT1 1008 TIP3 H2 HT 0.417 1.008 0 + 3824 WT1 1009 TIP3 OH2 OT -0.834 15.9994 0 + 3825 WT1 1009 TIP3 H1 HT 0.417 1.008 0 + 3826 WT1 1009 TIP3 H2 HT 0.417 1.008 0 + 3827 WT1 1010 TIP3 OH2 OT -0.834 15.9994 0 + 3828 WT1 1010 TIP3 H1 HT 0.417 1.008 0 + 3829 WT1 1010 TIP3 H2 HT 0.417 1.008 0 + 3830 WT1 1011 TIP3 OH2 OT -0.834 15.9994 0 + 3831 WT1 1011 TIP3 H1 HT 0.417 1.008 0 + 3832 WT1 1011 TIP3 H2 HT 0.417 1.008 0 + 3833 WT1 1012 TIP3 OH2 OT -0.834 15.9994 0 + 3834 WT1 1012 TIP3 H1 HT 0.417 1.008 0 + 3835 WT1 1012 TIP3 H2 HT 0.417 1.008 0 + 3836 WT1 1013 TIP3 OH2 OT -0.834 15.9994 0 + 3837 WT1 1013 TIP3 H1 HT 0.417 1.008 0 + 3838 WT1 1013 TIP3 H2 HT 0.417 1.008 0 + 3839 WT1 1014 TIP3 OH2 OT -0.834 15.9994 0 + 3840 WT1 1014 TIP3 H1 HT 0.417 1.008 0 + 3841 WT1 1014 TIP3 H2 HT 0.417 1.008 0 + 3842 WT1 1015 TIP3 OH2 OT -0.834 15.9994 0 + 3843 WT1 1015 TIP3 H1 HT 0.417 1.008 0 + 3844 WT1 1015 TIP3 H2 HT 0.417 1.008 0 + 3845 WT1 1016 TIP3 OH2 OT -0.834 15.9994 0 + 3846 WT1 1016 TIP3 H1 HT 0.417 1.008 0 + 3847 WT1 1016 TIP3 H2 HT 0.417 1.008 0 + 3848 WT1 1017 TIP3 OH2 OT -0.834 15.9994 0 + 3849 WT1 1017 TIP3 H1 HT 0.417 1.008 0 + 3850 WT1 1017 TIP3 H2 HT 0.417 1.008 0 + 3851 WT1 1018 TIP3 OH2 OT -0.834 15.9994 0 + 3852 WT1 1018 TIP3 H1 HT 0.417 1.008 0 + 3853 WT1 1018 TIP3 H2 HT 0.417 1.008 0 + 3854 WT1 1020 TIP3 OH2 OT -0.834 15.9994 0 + 3855 WT1 1020 TIP3 H1 HT 0.417 1.008 0 + 3856 WT1 1020 TIP3 H2 HT 0.417 1.008 0 + 3857 WT1 1021 TIP3 OH2 OT -0.834 15.9994 0 + 3858 WT1 1021 TIP3 H1 HT 0.417 1.008 0 + 3859 WT1 1021 TIP3 H2 HT 0.417 1.008 0 + 3860 WT1 1022 TIP3 OH2 OT -0.834 15.9994 0 + 3861 WT1 1022 TIP3 H1 HT 0.417 1.008 0 + 3862 WT1 1022 TIP3 H2 HT 0.417 1.008 0 + 3863 WT1 1023 TIP3 OH2 OT -0.834 15.9994 0 + 3864 WT1 1023 TIP3 H1 HT 0.417 1.008 0 + 3865 WT1 1023 TIP3 H2 HT 0.417 1.008 0 + 3866 WT1 1025 TIP3 OH2 OT -0.834 15.9994 0 + 3867 WT1 1025 TIP3 H1 HT 0.417 1.008 0 + 3868 WT1 1025 TIP3 H2 HT 0.417 1.008 0 + 3869 WT1 1026 TIP3 OH2 OT -0.834 15.9994 0 + 3870 WT1 1026 TIP3 H1 HT 0.417 1.008 0 + 3871 WT1 1026 TIP3 H2 HT 0.417 1.008 0 + 3872 WT1 1027 TIP3 OH2 OT -0.834 15.9994 0 + 3873 WT1 1027 TIP3 H1 HT 0.417 1.008 0 + 3874 WT1 1027 TIP3 H2 HT 0.417 1.008 0 + 3875 WT1 1028 TIP3 OH2 OT -0.834 15.9994 0 + 3876 WT1 1028 TIP3 H1 HT 0.417 1.008 0 + 3877 WT1 1028 TIP3 H2 HT 0.417 1.008 0 + 3878 WT1 1029 TIP3 OH2 OT -0.834 15.9994 0 + 3879 WT1 1029 TIP3 H1 HT 0.417 1.008 0 + 3880 WT1 1029 TIP3 H2 HT 0.417 1.008 0 + 3881 WT1 1030 TIP3 OH2 OT -0.834 15.9994 0 + 3882 WT1 1030 TIP3 H1 HT 0.417 1.008 0 + 3883 WT1 1030 TIP3 H2 HT 0.417 1.008 0 + 3884 WT1 1031 TIP3 OH2 OT -0.834 15.9994 0 + 3885 WT1 1031 TIP3 H1 HT 0.417 1.008 0 + 3886 WT1 1031 TIP3 H2 HT 0.417 1.008 0 + 3887 WT1 1032 TIP3 OH2 OT -0.834 15.9994 0 + 3888 WT1 1032 TIP3 H1 HT 0.417 1.008 0 + 3889 WT1 1032 TIP3 H2 HT 0.417 1.008 0 + 3890 WT1 1033 TIP3 OH2 OT -0.834 15.9994 0 + 3891 WT1 1033 TIP3 H1 HT 0.417 1.008 0 + 3892 WT1 1033 TIP3 H2 HT 0.417 1.008 0 + 3893 WT1 1034 TIP3 OH2 OT -0.834 15.9994 0 + 3894 WT1 1034 TIP3 H1 HT 0.417 1.008 0 + 3895 WT1 1034 TIP3 H2 HT 0.417 1.008 0 + 3896 WT1 1035 TIP3 OH2 OT -0.834 15.9994 0 + 3897 WT1 1035 TIP3 H1 HT 0.417 1.008 0 + 3898 WT1 1035 TIP3 H2 HT 0.417 1.008 0 + 3899 WT1 1036 TIP3 OH2 OT -0.834 15.9994 0 + 3900 WT1 1036 TIP3 H1 HT 0.417 1.008 0 + 3901 WT1 1036 TIP3 H2 HT 0.417 1.008 0 + 3902 WT1 1037 TIP3 OH2 OT -0.834 15.9994 0 + 3903 WT1 1037 TIP3 H1 HT 0.417 1.008 0 + 3904 WT1 1037 TIP3 H2 HT 0.417 1.008 0 + 3905 WT1 1038 TIP3 OH2 OT -0.834 15.9994 0 + 3906 WT1 1038 TIP3 H1 HT 0.417 1.008 0 + 3907 WT1 1038 TIP3 H2 HT 0.417 1.008 0 + 3908 WT1 1039 TIP3 OH2 OT -0.834 15.9994 0 + 3909 WT1 1039 TIP3 H1 HT 0.417 1.008 0 + 3910 WT1 1039 TIP3 H2 HT 0.417 1.008 0 + 3911 WT1 1040 TIP3 OH2 OT -0.834 15.9994 0 + 3912 WT1 1040 TIP3 H1 HT 0.417 1.008 0 + 3913 WT1 1040 TIP3 H2 HT 0.417 1.008 0 + 3914 WT1 1041 TIP3 OH2 OT -0.834 15.9994 0 + 3915 WT1 1041 TIP3 H1 HT 0.417 1.008 0 + 3916 WT1 1041 TIP3 H2 HT 0.417 1.008 0 + 3917 WT1 1042 TIP3 OH2 OT -0.834 15.9994 0 + 3918 WT1 1042 TIP3 H1 HT 0.417 1.008 0 + 3919 WT1 1042 TIP3 H2 HT 0.417 1.008 0 + 3920 WT1 1043 TIP3 OH2 OT -0.834 15.9994 0 + 3921 WT1 1043 TIP3 H1 HT 0.417 1.008 0 + 3922 WT1 1043 TIP3 H2 HT 0.417 1.008 0 + 3923 WT1 1044 TIP3 OH2 OT -0.834 15.9994 0 + 3924 WT1 1044 TIP3 H1 HT 0.417 1.008 0 + 3925 WT1 1044 TIP3 H2 HT 0.417 1.008 0 + 3926 WT1 1045 TIP3 OH2 OT -0.834 15.9994 0 + 3927 WT1 1045 TIP3 H1 HT 0.417 1.008 0 + 3928 WT1 1045 TIP3 H2 HT 0.417 1.008 0 + 3929 WT1 1046 TIP3 OH2 OT -0.834 15.9994 0 + 3930 WT1 1046 TIP3 H1 HT 0.417 1.008 0 + 3931 WT1 1046 TIP3 H2 HT 0.417 1.008 0 + 3932 WT1 1047 TIP3 OH2 OT -0.834 15.9994 0 + 3933 WT1 1047 TIP3 H1 HT 0.417 1.008 0 + 3934 WT1 1047 TIP3 H2 HT 0.417 1.008 0 + 3935 WT1 1048 TIP3 OH2 OT -0.834 15.9994 0 + 3936 WT1 1048 TIP3 H1 HT 0.417 1.008 0 + 3937 WT1 1048 TIP3 H2 HT 0.417 1.008 0 + 3938 WT1 1049 TIP3 OH2 OT -0.834 15.9994 0 + 3939 WT1 1049 TIP3 H1 HT 0.417 1.008 0 + 3940 WT1 1049 TIP3 H2 HT 0.417 1.008 0 + 3941 WT1 1050 TIP3 OH2 OT -0.834 15.9994 0 + 3942 WT1 1050 TIP3 H1 HT 0.417 1.008 0 + 3943 WT1 1050 TIP3 H2 HT 0.417 1.008 0 + 3944 WT1 1051 TIP3 OH2 OT -0.834 15.9994 0 + 3945 WT1 1051 TIP3 H1 HT 0.417 1.008 0 + 3946 WT1 1051 TIP3 H2 HT 0.417 1.008 0 + 3947 WT1 1052 TIP3 OH2 OT -0.834 15.9994 0 + 3948 WT1 1052 TIP3 H1 HT 0.417 1.008 0 + 3949 WT1 1052 TIP3 H2 HT 0.417 1.008 0 + 3950 WT1 1053 TIP3 OH2 OT -0.834 15.9994 0 + 3951 WT1 1053 TIP3 H1 HT 0.417 1.008 0 + 3952 WT1 1053 TIP3 H2 HT 0.417 1.008 0 + 3953 WT1 1054 TIP3 OH2 OT -0.834 15.9994 0 + 3954 WT1 1054 TIP3 H1 HT 0.417 1.008 0 + 3955 WT1 1054 TIP3 H2 HT 0.417 1.008 0 + 3956 WT1 1055 TIP3 OH2 OT -0.834 15.9994 0 + 3957 WT1 1055 TIP3 H1 HT 0.417 1.008 0 + 3958 WT1 1055 TIP3 H2 HT 0.417 1.008 0 + 3959 WT1 1056 TIP3 OH2 OT -0.834 15.9994 0 + 3960 WT1 1056 TIP3 H1 HT 0.417 1.008 0 + 3961 WT1 1056 TIP3 H2 HT 0.417 1.008 0 + 3962 WT1 1057 TIP3 OH2 OT -0.834 15.9994 0 + 3963 WT1 1057 TIP3 H1 HT 0.417 1.008 0 + 3964 WT1 1057 TIP3 H2 HT 0.417 1.008 0 + 3965 WT1 1058 TIP3 OH2 OT -0.834 15.9994 0 + 3966 WT1 1058 TIP3 H1 HT 0.417 1.008 0 + 3967 WT1 1058 TIP3 H2 HT 0.417 1.008 0 + 3968 WT1 1059 TIP3 OH2 OT -0.834 15.9994 0 + 3969 WT1 1059 TIP3 H1 HT 0.417 1.008 0 + 3970 WT1 1059 TIP3 H2 HT 0.417 1.008 0 + 3971 WT1 1060 TIP3 OH2 OT -0.834 15.9994 0 + 3972 WT1 1060 TIP3 H1 HT 0.417 1.008 0 + 3973 WT1 1060 TIP3 H2 HT 0.417 1.008 0 + 3974 WT1 1061 TIP3 OH2 OT -0.834 15.9994 0 + 3975 WT1 1061 TIP3 H1 HT 0.417 1.008 0 + 3976 WT1 1061 TIP3 H2 HT 0.417 1.008 0 + 3977 WT1 1062 TIP3 OH2 OT -0.834 15.9994 0 + 3978 WT1 1062 TIP3 H1 HT 0.417 1.008 0 + 3979 WT1 1062 TIP3 H2 HT 0.417 1.008 0 + 3980 WT1 1063 TIP3 OH2 OT -0.834 15.9994 0 + 3981 WT1 1063 TIP3 H1 HT 0.417 1.008 0 + 3982 WT1 1063 TIP3 H2 HT 0.417 1.008 0 + 3983 WT1 1064 TIP3 OH2 OT -0.834 15.9994 0 + 3984 WT1 1064 TIP3 H1 HT 0.417 1.008 0 + 3985 WT1 1064 TIP3 H2 HT 0.417 1.008 0 + 3986 WT1 1065 TIP3 OH2 OT -0.834 15.9994 0 + 3987 WT1 1065 TIP3 H1 HT 0.417 1.008 0 + 3988 WT1 1065 TIP3 H2 HT 0.417 1.008 0 + 3989 WT1 1066 TIP3 OH2 OT -0.834 15.9994 0 + 3990 WT1 1066 TIP3 H1 HT 0.417 1.008 0 + 3991 WT1 1066 TIP3 H2 HT 0.417 1.008 0 + 3992 WT1 1067 TIP3 OH2 OT -0.834 15.9994 0 + 3993 WT1 1067 TIP3 H1 HT 0.417 1.008 0 + 3994 WT1 1067 TIP3 H2 HT 0.417 1.008 0 + 3995 WT1 1068 TIP3 OH2 OT -0.834 15.9994 0 + 3996 WT1 1068 TIP3 H1 HT 0.417 1.008 0 + 3997 WT1 1068 TIP3 H2 HT 0.417 1.008 0 + 3998 WT1 1069 TIP3 OH2 OT -0.834 15.9994 0 + 3999 WT1 1069 TIP3 H1 HT 0.417 1.008 0 + 4000 WT1 1069 TIP3 H2 HT 0.417 1.008 0 + 4001 WT1 1070 TIP3 OH2 OT -0.834 15.9994 0 + 4002 WT1 1070 TIP3 H1 HT 0.417 1.008 0 + 4003 WT1 1070 TIP3 H2 HT 0.417 1.008 0 + 4004 WT1 1071 TIP3 OH2 OT -0.834 15.9994 0 + 4005 WT1 1071 TIP3 H1 HT 0.417 1.008 0 + 4006 WT1 1071 TIP3 H2 HT 0.417 1.008 0 + 4007 WT1 1072 TIP3 OH2 OT -0.834 15.9994 0 + 4008 WT1 1072 TIP3 H1 HT 0.417 1.008 0 + 4009 WT1 1072 TIP3 H2 HT 0.417 1.008 0 + 4010 WT1 1073 TIP3 OH2 OT -0.834 15.9994 0 + 4011 WT1 1073 TIP3 H1 HT 0.417 1.008 0 + 4012 WT1 1073 TIP3 H2 HT 0.417 1.008 0 + 4013 WT1 1074 TIP3 OH2 OT -0.834 15.9994 0 + 4014 WT1 1074 TIP3 H1 HT 0.417 1.008 0 + 4015 WT1 1074 TIP3 H2 HT 0.417 1.008 0 + 4016 WT1 1076 TIP3 OH2 OT -0.834 15.9994 0 + 4017 WT1 1076 TIP3 H1 HT 0.417 1.008 0 + 4018 WT1 1076 TIP3 H2 HT 0.417 1.008 0 + 4019 WT1 1077 TIP3 OH2 OT -0.834 15.9994 0 + 4020 WT1 1077 TIP3 H1 HT 0.417 1.008 0 + 4021 WT1 1077 TIP3 H2 HT 0.417 1.008 0 + 4022 WT1 1078 TIP3 OH2 OT -0.834 15.9994 0 + 4023 WT1 1078 TIP3 H1 HT 0.417 1.008 0 + 4024 WT1 1078 TIP3 H2 HT 0.417 1.008 0 + 4025 WT1 1079 TIP3 OH2 OT -0.834 15.9994 0 + 4026 WT1 1079 TIP3 H1 HT 0.417 1.008 0 + 4027 WT1 1079 TIP3 H2 HT 0.417 1.008 0 + 4028 WT1 1080 TIP3 OH2 OT -0.834 15.9994 0 + 4029 WT1 1080 TIP3 H1 HT 0.417 1.008 0 + 4030 WT1 1080 TIP3 H2 HT 0.417 1.008 0 + 4031 WT1 1081 TIP3 OH2 OT -0.834 15.9994 0 + 4032 WT1 1081 TIP3 H1 HT 0.417 1.008 0 + 4033 WT1 1081 TIP3 H2 HT 0.417 1.008 0 + 4034 WT1 1082 TIP3 OH2 OT -0.834 15.9994 0 + 4035 WT1 1082 TIP3 H1 HT 0.417 1.008 0 + 4036 WT1 1082 TIP3 H2 HT 0.417 1.008 0 + 4037 WT1 1084 TIP3 OH2 OT -0.834 15.9994 0 + 4038 WT1 1084 TIP3 H1 HT 0.417 1.008 0 + 4039 WT1 1084 TIP3 H2 HT 0.417 1.008 0 + 4040 WT1 1085 TIP3 OH2 OT -0.834 15.9994 0 + 4041 WT1 1085 TIP3 H1 HT 0.417 1.008 0 + 4042 WT1 1085 TIP3 H2 HT 0.417 1.008 0 + 4043 WT1 1086 TIP3 OH2 OT -0.834 15.9994 0 + 4044 WT1 1086 TIP3 H1 HT 0.417 1.008 0 + 4045 WT1 1086 TIP3 H2 HT 0.417 1.008 0 + 4046 WT1 1087 TIP3 OH2 OT -0.834 15.9994 0 + 4047 WT1 1087 TIP3 H1 HT 0.417 1.008 0 + 4048 WT1 1087 TIP3 H2 HT 0.417 1.008 0 + 4049 WT1 1088 TIP3 OH2 OT -0.834 15.9994 0 + 4050 WT1 1088 TIP3 H1 HT 0.417 1.008 0 + 4051 WT1 1088 TIP3 H2 HT 0.417 1.008 0 + 4052 WT1 1089 TIP3 OH2 OT -0.834 15.9994 0 + 4053 WT1 1089 TIP3 H1 HT 0.417 1.008 0 + 4054 WT1 1089 TIP3 H2 HT 0.417 1.008 0 + 4055 WT1 1090 TIP3 OH2 OT -0.834 15.9994 0 + 4056 WT1 1090 TIP3 H1 HT 0.417 1.008 0 + 4057 WT1 1090 TIP3 H2 HT 0.417 1.008 0 + 4058 WT1 1091 TIP3 OH2 OT -0.834 15.9994 0 + 4059 WT1 1091 TIP3 H1 HT 0.417 1.008 0 + 4060 WT1 1091 TIP3 H2 HT 0.417 1.008 0 + 4061 WT1 1092 TIP3 OH2 OT -0.834 15.9994 0 + 4062 WT1 1092 TIP3 H1 HT 0.417 1.008 0 + 4063 WT1 1092 TIP3 H2 HT 0.417 1.008 0 + 4064 WT1 1093 TIP3 OH2 OT -0.834 15.9994 0 + 4065 WT1 1093 TIP3 H1 HT 0.417 1.008 0 + 4066 WT1 1093 TIP3 H2 HT 0.417 1.008 0 + 4067 WT1 1094 TIP3 OH2 OT -0.834 15.9994 0 + 4068 WT1 1094 TIP3 H1 HT 0.417 1.008 0 + 4069 WT1 1094 TIP3 H2 HT 0.417 1.008 0 + 4070 WT1 1095 TIP3 OH2 OT -0.834 15.9994 0 + 4071 WT1 1095 TIP3 H1 HT 0.417 1.008 0 + 4072 WT1 1095 TIP3 H2 HT 0.417 1.008 0 + 4073 WT1 1096 TIP3 OH2 OT -0.834 15.9994 0 + 4074 WT1 1096 TIP3 H1 HT 0.417 1.008 0 + 4075 WT1 1096 TIP3 H2 HT 0.417 1.008 0 + 4076 WT1 1097 TIP3 OH2 OT -0.834 15.9994 0 + 4077 WT1 1097 TIP3 H1 HT 0.417 1.008 0 + 4078 WT1 1097 TIP3 H2 HT 0.417 1.008 0 + 4079 WT1 1098 TIP3 OH2 OT -0.834 15.9994 0 + 4080 WT1 1098 TIP3 H1 HT 0.417 1.008 0 + 4081 WT1 1098 TIP3 H2 HT 0.417 1.008 0 + 4082 WT1 1099 TIP3 OH2 OT -0.834 15.9994 0 + 4083 WT1 1099 TIP3 H1 HT 0.417 1.008 0 + 4084 WT1 1099 TIP3 H2 HT 0.417 1.008 0 + 4085 WT1 1100 TIP3 OH2 OT -0.834 15.9994 0 + 4086 WT1 1100 TIP3 H1 HT 0.417 1.008 0 + 4087 WT1 1100 TIP3 H2 HT 0.417 1.008 0 + 4088 WT1 1101 TIP3 OH2 OT -0.834 15.9994 0 + 4089 WT1 1101 TIP3 H1 HT 0.417 1.008 0 + 4090 WT1 1101 TIP3 H2 HT 0.417 1.008 0 + 4091 WT1 1102 TIP3 OH2 OT -0.834 15.9994 0 + 4092 WT1 1102 TIP3 H1 HT 0.417 1.008 0 + 4093 WT1 1102 TIP3 H2 HT 0.417 1.008 0 + 4094 WT1 1103 TIP3 OH2 OT -0.834 15.9994 0 + 4095 WT1 1103 TIP3 H1 HT 0.417 1.008 0 + 4096 WT1 1103 TIP3 H2 HT 0.417 1.008 0 + 4097 WT1 1104 TIP3 OH2 OT -0.834 15.9994 0 + 4098 WT1 1104 TIP3 H1 HT 0.417 1.008 0 + 4099 WT1 1104 TIP3 H2 HT 0.417 1.008 0 + 4100 WT1 1105 TIP3 OH2 OT -0.834 15.9994 0 + 4101 WT1 1105 TIP3 H1 HT 0.417 1.008 0 + 4102 WT1 1105 TIP3 H2 HT 0.417 1.008 0 + 4103 WT1 1106 TIP3 OH2 OT -0.834 15.9994 0 + 4104 WT1 1106 TIP3 H1 HT 0.417 1.008 0 + 4105 WT1 1106 TIP3 H2 HT 0.417 1.008 0 + 4106 WT1 1107 TIP3 OH2 OT -0.834 15.9994 0 + 4107 WT1 1107 TIP3 H1 HT 0.417 1.008 0 + 4108 WT1 1107 TIP3 H2 HT 0.417 1.008 0 + 4109 WT1 1108 TIP3 OH2 OT -0.834 15.9994 0 + 4110 WT1 1108 TIP3 H1 HT 0.417 1.008 0 + 4111 WT1 1108 TIP3 H2 HT 0.417 1.008 0 + 4112 WT1 1109 TIP3 OH2 OT -0.834 15.9994 0 + 4113 WT1 1109 TIP3 H1 HT 0.417 1.008 0 + 4114 WT1 1109 TIP3 H2 HT 0.417 1.008 0 + 4115 WT1 1110 TIP3 OH2 OT -0.834 15.9994 0 + 4116 WT1 1110 TIP3 H1 HT 0.417 1.008 0 + 4117 WT1 1110 TIP3 H2 HT 0.417 1.008 0 + 4118 WT1 1111 TIP3 OH2 OT -0.834 15.9994 0 + 4119 WT1 1111 TIP3 H1 HT 0.417 1.008 0 + 4120 WT1 1111 TIP3 H2 HT 0.417 1.008 0 + 4121 WT1 1112 TIP3 OH2 OT -0.834 15.9994 0 + 4122 WT1 1112 TIP3 H1 HT 0.417 1.008 0 + 4123 WT1 1112 TIP3 H2 HT 0.417 1.008 0 + 4124 WT1 1113 TIP3 OH2 OT -0.834 15.9994 0 + 4125 WT1 1113 TIP3 H1 HT 0.417 1.008 0 + 4126 WT1 1113 TIP3 H2 HT 0.417 1.008 0 + 4127 WT1 1114 TIP3 OH2 OT -0.834 15.9994 0 + 4128 WT1 1114 TIP3 H1 HT 0.417 1.008 0 + 4129 WT1 1114 TIP3 H2 HT 0.417 1.008 0 + 4130 WT1 1115 TIP3 OH2 OT -0.834 15.9994 0 + 4131 WT1 1115 TIP3 H1 HT 0.417 1.008 0 + 4132 WT1 1115 TIP3 H2 HT 0.417 1.008 0 + 4133 WT1 1116 TIP3 OH2 OT -0.834 15.9994 0 + 4134 WT1 1116 TIP3 H1 HT 0.417 1.008 0 + 4135 WT1 1116 TIP3 H2 HT 0.417 1.008 0 + 4136 WT1 1117 TIP3 OH2 OT -0.834 15.9994 0 + 4137 WT1 1117 TIP3 H1 HT 0.417 1.008 0 + 4138 WT1 1117 TIP3 H2 HT 0.417 1.008 0 + 4139 WT1 1118 TIP3 OH2 OT -0.834 15.9994 0 + 4140 WT1 1118 TIP3 H1 HT 0.417 1.008 0 + 4141 WT1 1118 TIP3 H2 HT 0.417 1.008 0 + 4142 WT1 1119 TIP3 OH2 OT -0.834 15.9994 0 + 4143 WT1 1119 TIP3 H1 HT 0.417 1.008 0 + 4144 WT1 1119 TIP3 H2 HT 0.417 1.008 0 + 4145 WT1 1120 TIP3 OH2 OT -0.834 15.9994 0 + 4146 WT1 1120 TIP3 H1 HT 0.417 1.008 0 + 4147 WT1 1120 TIP3 H2 HT 0.417 1.008 0 + 4148 WT1 1121 TIP3 OH2 OT -0.834 15.9994 0 + 4149 WT1 1121 TIP3 H1 HT 0.417 1.008 0 + 4150 WT1 1121 TIP3 H2 HT 0.417 1.008 0 + 4151 WT1 1122 TIP3 OH2 OT -0.834 15.9994 0 + 4152 WT1 1122 TIP3 H1 HT 0.417 1.008 0 + 4153 WT1 1122 TIP3 H2 HT 0.417 1.008 0 + 4154 WT1 1123 TIP3 OH2 OT -0.834 15.9994 0 + 4155 WT1 1123 TIP3 H1 HT 0.417 1.008 0 + 4156 WT1 1123 TIP3 H2 HT 0.417 1.008 0 + 4157 WT1 1124 TIP3 OH2 OT -0.834 15.9994 0 + 4158 WT1 1124 TIP3 H1 HT 0.417 1.008 0 + 4159 WT1 1124 TIP3 H2 HT 0.417 1.008 0 + 4160 WT1 1125 TIP3 OH2 OT -0.834 15.9994 0 + 4161 WT1 1125 TIP3 H1 HT 0.417 1.008 0 + 4162 WT1 1125 TIP3 H2 HT 0.417 1.008 0 + 4163 WT1 1126 TIP3 OH2 OT -0.834 15.9994 0 + 4164 WT1 1126 TIP3 H1 HT 0.417 1.008 0 + 4165 WT1 1126 TIP3 H2 HT 0.417 1.008 0 + 4166 WT1 1127 TIP3 OH2 OT -0.834 15.9994 0 + 4167 WT1 1127 TIP3 H1 HT 0.417 1.008 0 + 4168 WT1 1127 TIP3 H2 HT 0.417 1.008 0 + 4169 WT1 1128 TIP3 OH2 OT -0.834 15.9994 0 + 4170 WT1 1128 TIP3 H1 HT 0.417 1.008 0 + 4171 WT1 1128 TIP3 H2 HT 0.417 1.008 0 + 4172 WT1 1129 TIP3 OH2 OT -0.834 15.9994 0 + 4173 WT1 1129 TIP3 H1 HT 0.417 1.008 0 + 4174 WT1 1129 TIP3 H2 HT 0.417 1.008 0 + 4175 WT1 1130 TIP3 OH2 OT -0.834 15.9994 0 + 4176 WT1 1130 TIP3 H1 HT 0.417 1.008 0 + 4177 WT1 1130 TIP3 H2 HT 0.417 1.008 0 + 4178 WT1 1131 TIP3 OH2 OT -0.834 15.9994 0 + 4179 WT1 1131 TIP3 H1 HT 0.417 1.008 0 + 4180 WT1 1131 TIP3 H2 HT 0.417 1.008 0 + 4181 WT1 1132 TIP3 OH2 OT -0.834 15.9994 0 + 4182 WT1 1132 TIP3 H1 HT 0.417 1.008 0 + 4183 WT1 1132 TIP3 H2 HT 0.417 1.008 0 + 4184 WT1 1133 TIP3 OH2 OT -0.834 15.9994 0 + 4185 WT1 1133 TIP3 H1 HT 0.417 1.008 0 + 4186 WT1 1133 TIP3 H2 HT 0.417 1.008 0 + 4187 WT1 1134 TIP3 OH2 OT -0.834 15.9994 0 + 4188 WT1 1134 TIP3 H1 HT 0.417 1.008 0 + 4189 WT1 1134 TIP3 H2 HT 0.417 1.008 0 + 4190 WT1 1135 TIP3 OH2 OT -0.834 15.9994 0 + 4191 WT1 1135 TIP3 H1 HT 0.417 1.008 0 + 4192 WT1 1135 TIP3 H2 HT 0.417 1.008 0 + 4193 WT1 1136 TIP3 OH2 OT -0.834 15.9994 0 + 4194 WT1 1136 TIP3 H1 HT 0.417 1.008 0 + 4195 WT1 1136 TIP3 H2 HT 0.417 1.008 0 + 4196 WT1 1137 TIP3 OH2 OT -0.834 15.9994 0 + 4197 WT1 1137 TIP3 H1 HT 0.417 1.008 0 + 4198 WT1 1137 TIP3 H2 HT 0.417 1.008 0 + 4199 WT1 1139 TIP3 OH2 OT -0.834 15.9994 0 + 4200 WT1 1139 TIP3 H1 HT 0.417 1.008 0 + 4201 WT1 1139 TIP3 H2 HT 0.417 1.008 0 + 4202 WT1 1140 TIP3 OH2 OT -0.834 15.9994 0 + 4203 WT1 1140 TIP3 H1 HT 0.417 1.008 0 + 4204 WT1 1140 TIP3 H2 HT 0.417 1.008 0 + 4205 WT1 1141 TIP3 OH2 OT -0.834 15.9994 0 + 4206 WT1 1141 TIP3 H1 HT 0.417 1.008 0 + 4207 WT1 1141 TIP3 H2 HT 0.417 1.008 0 + 4208 WT1 1142 TIP3 OH2 OT -0.834 15.9994 0 + 4209 WT1 1142 TIP3 H1 HT 0.417 1.008 0 + 4210 WT1 1142 TIP3 H2 HT 0.417 1.008 0 + 4211 WT1 1143 TIP3 OH2 OT -0.834 15.9994 0 + 4212 WT1 1143 TIP3 H1 HT 0.417 1.008 0 + 4213 WT1 1143 TIP3 H2 HT 0.417 1.008 0 + 4214 WT1 1144 TIP3 OH2 OT -0.834 15.9994 0 + 4215 WT1 1144 TIP3 H1 HT 0.417 1.008 0 + 4216 WT1 1144 TIP3 H2 HT 0.417 1.008 0 + 4217 WT1 1145 TIP3 OH2 OT -0.834 15.9994 0 + 4218 WT1 1145 TIP3 H1 HT 0.417 1.008 0 + 4219 WT1 1145 TIP3 H2 HT 0.417 1.008 0 + 4220 WT1 1146 TIP3 OH2 OT -0.834 15.9994 0 + 4221 WT1 1146 TIP3 H1 HT 0.417 1.008 0 + 4222 WT1 1146 TIP3 H2 HT 0.417 1.008 0 + 4223 WT1 1147 TIP3 OH2 OT -0.834 15.9994 0 + 4224 WT1 1147 TIP3 H1 HT 0.417 1.008 0 + 4225 WT1 1147 TIP3 H2 HT 0.417 1.008 0 + 4226 WT1 1148 TIP3 OH2 OT -0.834 15.9994 0 + 4227 WT1 1148 TIP3 H1 HT 0.417 1.008 0 + 4228 WT1 1148 TIP3 H2 HT 0.417 1.008 0 + 4229 WT1 1149 TIP3 OH2 OT -0.834 15.9994 0 + 4230 WT1 1149 TIP3 H1 HT 0.417 1.008 0 + 4231 WT1 1149 TIP3 H2 HT 0.417 1.008 0 + 4232 WT1 1150 TIP3 OH2 OT -0.834 15.9994 0 + 4233 WT1 1150 TIP3 H1 HT 0.417 1.008 0 + 4234 WT1 1150 TIP3 H2 HT 0.417 1.008 0 + 4235 WT1 1151 TIP3 OH2 OT -0.834 15.9994 0 + 4236 WT1 1151 TIP3 H1 HT 0.417 1.008 0 + 4237 WT1 1151 TIP3 H2 HT 0.417 1.008 0 + 4238 WT1 1152 TIP3 OH2 OT -0.834 15.9994 0 + 4239 WT1 1152 TIP3 H1 HT 0.417 1.008 0 + 4240 WT1 1152 TIP3 H2 HT 0.417 1.008 0 + 4241 WT1 1153 TIP3 OH2 OT -0.834 15.9994 0 + 4242 WT1 1153 TIP3 H1 HT 0.417 1.008 0 + 4243 WT1 1153 TIP3 H2 HT 0.417 1.008 0 + 4244 WT1 1154 TIP3 OH2 OT -0.834 15.9994 0 + 4245 WT1 1154 TIP3 H1 HT 0.417 1.008 0 + 4246 WT1 1154 TIP3 H2 HT 0.417 1.008 0 + 4247 WT1 1155 TIP3 OH2 OT -0.834 15.9994 0 + 4248 WT1 1155 TIP3 H1 HT 0.417 1.008 0 + 4249 WT1 1155 TIP3 H2 HT 0.417 1.008 0 + 4250 WT1 1156 TIP3 OH2 OT -0.834 15.9994 0 + 4251 WT1 1156 TIP3 H1 HT 0.417 1.008 0 + 4252 WT1 1156 TIP3 H2 HT 0.417 1.008 0 + 4253 WT1 1157 TIP3 OH2 OT -0.834 15.9994 0 + 4254 WT1 1157 TIP3 H1 HT 0.417 1.008 0 + 4255 WT1 1157 TIP3 H2 HT 0.417 1.008 0 + 4256 WT1 1158 TIP3 OH2 OT -0.834 15.9994 0 + 4257 WT1 1158 TIP3 H1 HT 0.417 1.008 0 + 4258 WT1 1158 TIP3 H2 HT 0.417 1.008 0 + 4259 WT1 1159 TIP3 OH2 OT -0.834 15.9994 0 + 4260 WT1 1159 TIP3 H1 HT 0.417 1.008 0 + 4261 WT1 1159 TIP3 H2 HT 0.417 1.008 0 + 4262 WT1 1160 TIP3 OH2 OT -0.834 15.9994 0 + 4263 WT1 1160 TIP3 H1 HT 0.417 1.008 0 + 4264 WT1 1160 TIP3 H2 HT 0.417 1.008 0 + 4265 WT1 1161 TIP3 OH2 OT -0.834 15.9994 0 + 4266 WT1 1161 TIP3 H1 HT 0.417 1.008 0 + 4267 WT1 1161 TIP3 H2 HT 0.417 1.008 0 + 4268 WT1 1162 TIP3 OH2 OT -0.834 15.9994 0 + 4269 WT1 1162 TIP3 H1 HT 0.417 1.008 0 + 4270 WT1 1162 TIP3 H2 HT 0.417 1.008 0 + 4271 WT1 1163 TIP3 OH2 OT -0.834 15.9994 0 + 4272 WT1 1163 TIP3 H1 HT 0.417 1.008 0 + 4273 WT1 1163 TIP3 H2 HT 0.417 1.008 0 + 4274 WT1 1164 TIP3 OH2 OT -0.834 15.9994 0 + 4275 WT1 1164 TIP3 H1 HT 0.417 1.008 0 + 4276 WT1 1164 TIP3 H2 HT 0.417 1.008 0 + 4277 WT1 1165 TIP3 OH2 OT -0.834 15.9994 0 + 4278 WT1 1165 TIP3 H1 HT 0.417 1.008 0 + 4279 WT1 1165 TIP3 H2 HT 0.417 1.008 0 + 4280 WT1 1166 TIP3 OH2 OT -0.834 15.9994 0 + 4281 WT1 1166 TIP3 H1 HT 0.417 1.008 0 + 4282 WT1 1166 TIP3 H2 HT 0.417 1.008 0 + 4283 WT1 1167 TIP3 OH2 OT -0.834 15.9994 0 + 4284 WT1 1167 TIP3 H1 HT 0.417 1.008 0 + 4285 WT1 1167 TIP3 H2 HT 0.417 1.008 0 + 4286 WT1 1168 TIP3 OH2 OT -0.834 15.9994 0 + 4287 WT1 1168 TIP3 H1 HT 0.417 1.008 0 + 4288 WT1 1168 TIP3 H2 HT 0.417 1.008 0 + 4289 WT1 1169 TIP3 OH2 OT -0.834 15.9994 0 + 4290 WT1 1169 TIP3 H1 HT 0.417 1.008 0 + 4291 WT1 1169 TIP3 H2 HT 0.417 1.008 0 + 4292 WT1 1171 TIP3 OH2 OT -0.834 15.9994 0 + 4293 WT1 1171 TIP3 H1 HT 0.417 1.008 0 + 4294 WT1 1171 TIP3 H2 HT 0.417 1.008 0 + 4295 WT1 1172 TIP3 OH2 OT -0.834 15.9994 0 + 4296 WT1 1172 TIP3 H1 HT 0.417 1.008 0 + 4297 WT1 1172 TIP3 H2 HT 0.417 1.008 0 + 4298 WT1 1173 TIP3 OH2 OT -0.834 15.9994 0 + 4299 WT1 1173 TIP3 H1 HT 0.417 1.008 0 + 4300 WT1 1173 TIP3 H2 HT 0.417 1.008 0 + 4301 WT1 1174 TIP3 OH2 OT -0.834 15.9994 0 + 4302 WT1 1174 TIP3 H1 HT 0.417 1.008 0 + 4303 WT1 1174 TIP3 H2 HT 0.417 1.008 0 + 4304 WT1 1175 TIP3 OH2 OT -0.834 15.9994 0 + 4305 WT1 1175 TIP3 H1 HT 0.417 1.008 0 + 4306 WT1 1175 TIP3 H2 HT 0.417 1.008 0 + 4307 WT1 1176 TIP3 OH2 OT -0.834 15.9994 0 + 4308 WT1 1176 TIP3 H1 HT 0.417 1.008 0 + 4309 WT1 1176 TIP3 H2 HT 0.417 1.008 0 + 4310 WT1 1177 TIP3 OH2 OT -0.834 15.9994 0 + 4311 WT1 1177 TIP3 H1 HT 0.417 1.008 0 + 4312 WT1 1177 TIP3 H2 HT 0.417 1.008 0 + 4313 WT1 1178 TIP3 OH2 OT -0.834 15.9994 0 + 4314 WT1 1178 TIP3 H1 HT 0.417 1.008 0 + 4315 WT1 1178 TIP3 H2 HT 0.417 1.008 0 + 4316 WT1 1179 TIP3 OH2 OT -0.834 15.9994 0 + 4317 WT1 1179 TIP3 H1 HT 0.417 1.008 0 + 4318 WT1 1179 TIP3 H2 HT 0.417 1.008 0 + 4319 WT1 1180 TIP3 OH2 OT -0.834 15.9994 0 + 4320 WT1 1180 TIP3 H1 HT 0.417 1.008 0 + 4321 WT1 1180 TIP3 H2 HT 0.417 1.008 0 + 4322 WT1 1181 TIP3 OH2 OT -0.834 15.9994 0 + 4323 WT1 1181 TIP3 H1 HT 0.417 1.008 0 + 4324 WT1 1181 TIP3 H2 HT 0.417 1.008 0 + 4325 WT1 1182 TIP3 OH2 OT -0.834 15.9994 0 + 4326 WT1 1182 TIP3 H1 HT 0.417 1.008 0 + 4327 WT1 1182 TIP3 H2 HT 0.417 1.008 0 + 4328 WT1 1183 TIP3 OH2 OT -0.834 15.9994 0 + 4329 WT1 1183 TIP3 H1 HT 0.417 1.008 0 + 4330 WT1 1183 TIP3 H2 HT 0.417 1.008 0 + 4331 WT1 1184 TIP3 OH2 OT -0.834 15.9994 0 + 4332 WT1 1184 TIP3 H1 HT 0.417 1.008 0 + 4333 WT1 1184 TIP3 H2 HT 0.417 1.008 0 + 4334 WT1 1185 TIP3 OH2 OT -0.834 15.9994 0 + 4335 WT1 1185 TIP3 H1 HT 0.417 1.008 0 + 4336 WT1 1185 TIP3 H2 HT 0.417 1.008 0 + 4337 WT1 1186 TIP3 OH2 OT -0.834 15.9994 0 + 4338 WT1 1186 TIP3 H1 HT 0.417 1.008 0 + 4339 WT1 1186 TIP3 H2 HT 0.417 1.008 0 + 4340 WT1 1187 TIP3 OH2 OT -0.834 15.9994 0 + 4341 WT1 1187 TIP3 H1 HT 0.417 1.008 0 + 4342 WT1 1187 TIP3 H2 HT 0.417 1.008 0 + 4343 WT1 1188 TIP3 OH2 OT -0.834 15.9994 0 + 4344 WT1 1188 TIP3 H1 HT 0.417 1.008 0 + 4345 WT1 1188 TIP3 H2 HT 0.417 1.008 0 + 4346 WT1 1189 TIP3 OH2 OT -0.834 15.9994 0 + 4347 WT1 1189 TIP3 H1 HT 0.417 1.008 0 + 4348 WT1 1189 TIP3 H2 HT 0.417 1.008 0 + 4349 WT1 1190 TIP3 OH2 OT -0.834 15.9994 0 + 4350 WT1 1190 TIP3 H1 HT 0.417 1.008 0 + 4351 WT1 1190 TIP3 H2 HT 0.417 1.008 0 + 4352 WT1 1191 TIP3 OH2 OT -0.834 15.9994 0 + 4353 WT1 1191 TIP3 H1 HT 0.417 1.008 0 + 4354 WT1 1191 TIP3 H2 HT 0.417 1.008 0 + 4355 WT1 1192 TIP3 OH2 OT -0.834 15.9994 0 + 4356 WT1 1192 TIP3 H1 HT 0.417 1.008 0 + 4357 WT1 1192 TIP3 H2 HT 0.417 1.008 0 + 4358 WT1 1193 TIP3 OH2 OT -0.834 15.9994 0 + 4359 WT1 1193 TIP3 H1 HT 0.417 1.008 0 + 4360 WT1 1193 TIP3 H2 HT 0.417 1.008 0 + 4361 WT1 1194 TIP3 OH2 OT -0.834 15.9994 0 + 4362 WT1 1194 TIP3 H1 HT 0.417 1.008 0 + 4363 WT1 1194 TIP3 H2 HT 0.417 1.008 0 + 4364 WT1 1195 TIP3 OH2 OT -0.834 15.9994 0 + 4365 WT1 1195 TIP3 H1 HT 0.417 1.008 0 + 4366 WT1 1195 TIP3 H2 HT 0.417 1.008 0 + 4367 WT1 1196 TIP3 OH2 OT -0.834 15.9994 0 + 4368 WT1 1196 TIP3 H1 HT 0.417 1.008 0 + 4369 WT1 1196 TIP3 H2 HT 0.417 1.008 0 + 4370 WT1 1197 TIP3 OH2 OT -0.834 15.9994 0 + 4371 WT1 1197 TIP3 H1 HT 0.417 1.008 0 + 4372 WT1 1197 TIP3 H2 HT 0.417 1.008 0 + 4373 WT1 1198 TIP3 OH2 OT -0.834 15.9994 0 + 4374 WT1 1198 TIP3 H1 HT 0.417 1.008 0 + 4375 WT1 1198 TIP3 H2 HT 0.417 1.008 0 + 4376 WT1 1199 TIP3 OH2 OT -0.834 15.9994 0 + 4377 WT1 1199 TIP3 H1 HT 0.417 1.008 0 + 4378 WT1 1199 TIP3 H2 HT 0.417 1.008 0 + 4379 WT1 1200 TIP3 OH2 OT -0.834 15.9994 0 + 4380 WT1 1200 TIP3 H1 HT 0.417 1.008 0 + 4381 WT1 1200 TIP3 H2 HT 0.417 1.008 0 + 4382 WT1 1201 TIP3 OH2 OT -0.834 15.9994 0 + 4383 WT1 1201 TIP3 H1 HT 0.417 1.008 0 + 4384 WT1 1201 TIP3 H2 HT 0.417 1.008 0 + 4385 WT1 1202 TIP3 OH2 OT -0.834 15.9994 0 + 4386 WT1 1202 TIP3 H1 HT 0.417 1.008 0 + 4387 WT1 1202 TIP3 H2 HT 0.417 1.008 0 + 4388 WT1 1203 TIP3 OH2 OT -0.834 15.9994 0 + 4389 WT1 1203 TIP3 H1 HT 0.417 1.008 0 + 4390 WT1 1203 TIP3 H2 HT 0.417 1.008 0 + 4391 WT1 1204 TIP3 OH2 OT -0.834 15.9994 0 + 4392 WT1 1204 TIP3 H1 HT 0.417 1.008 0 + 4393 WT1 1204 TIP3 H2 HT 0.417 1.008 0 + 4394 WT1 1205 TIP3 OH2 OT -0.834 15.9994 0 + 4395 WT1 1205 TIP3 H1 HT 0.417 1.008 0 + 4396 WT1 1205 TIP3 H2 HT 0.417 1.008 0 + 4397 WT1 1206 TIP3 OH2 OT -0.834 15.9994 0 + 4398 WT1 1206 TIP3 H1 HT 0.417 1.008 0 + 4399 WT1 1206 TIP3 H2 HT 0.417 1.008 0 + 4400 WT1 1207 TIP3 OH2 OT -0.834 15.9994 0 + 4401 WT1 1207 TIP3 H1 HT 0.417 1.008 0 + 4402 WT1 1207 TIP3 H2 HT 0.417 1.008 0 + 4403 WT1 1208 TIP3 OH2 OT -0.834 15.9994 0 + 4404 WT1 1208 TIP3 H1 HT 0.417 1.008 0 + 4405 WT1 1208 TIP3 H2 HT 0.417 1.008 0 + 4406 WT1 1209 TIP3 OH2 OT -0.834 15.9994 0 + 4407 WT1 1209 TIP3 H1 HT 0.417 1.008 0 + 4408 WT1 1209 TIP3 H2 HT 0.417 1.008 0 + 4409 WT1 1210 TIP3 OH2 OT -0.834 15.9994 0 + 4410 WT1 1210 TIP3 H1 HT 0.417 1.008 0 + 4411 WT1 1210 TIP3 H2 HT 0.417 1.008 0 + 4412 WT1 1211 TIP3 OH2 OT -0.834 15.9994 0 + 4413 WT1 1211 TIP3 H1 HT 0.417 1.008 0 + 4414 WT1 1211 TIP3 H2 HT 0.417 1.008 0 + 4415 WT1 1212 TIP3 OH2 OT -0.834 15.9994 0 + 4416 WT1 1212 TIP3 H1 HT 0.417 1.008 0 + 4417 WT1 1212 TIP3 H2 HT 0.417 1.008 0 + 4418 WT1 1213 TIP3 OH2 OT -0.834 15.9994 0 + 4419 WT1 1213 TIP3 H1 HT 0.417 1.008 0 + 4420 WT1 1213 TIP3 H2 HT 0.417 1.008 0 + 4421 WT1 1214 TIP3 OH2 OT -0.834 15.9994 0 + 4422 WT1 1214 TIP3 H1 HT 0.417 1.008 0 + 4423 WT1 1214 TIP3 H2 HT 0.417 1.008 0 + 4424 WT1 1215 TIP3 OH2 OT -0.834 15.9994 0 + 4425 WT1 1215 TIP3 H1 HT 0.417 1.008 0 + 4426 WT1 1215 TIP3 H2 HT 0.417 1.008 0 + 4427 WT1 1216 TIP3 OH2 OT -0.834 15.9994 0 + 4428 WT1 1216 TIP3 H1 HT 0.417 1.008 0 + 4429 WT1 1216 TIP3 H2 HT 0.417 1.008 0 + 4430 WT1 1217 TIP3 OH2 OT -0.834 15.9994 0 + 4431 WT1 1217 TIP3 H1 HT 0.417 1.008 0 + 4432 WT1 1217 TIP3 H2 HT 0.417 1.008 0 + 4433 WT1 1218 TIP3 OH2 OT -0.834 15.9994 0 + 4434 WT1 1218 TIP3 H1 HT 0.417 1.008 0 + 4435 WT1 1218 TIP3 H2 HT 0.417 1.008 0 + 4436 WT1 1219 TIP3 OH2 OT -0.834 15.9994 0 + 4437 WT1 1219 TIP3 H1 HT 0.417 1.008 0 + 4438 WT1 1219 TIP3 H2 HT 0.417 1.008 0 + 4439 WT1 1220 TIP3 OH2 OT -0.834 15.9994 0 + 4440 WT1 1220 TIP3 H1 HT 0.417 1.008 0 + 4441 WT1 1220 TIP3 H2 HT 0.417 1.008 0 + 4442 WT1 1221 TIP3 OH2 OT -0.834 15.9994 0 + 4443 WT1 1221 TIP3 H1 HT 0.417 1.008 0 + 4444 WT1 1221 TIP3 H2 HT 0.417 1.008 0 + 4445 WT1 1222 TIP3 OH2 OT -0.834 15.9994 0 + 4446 WT1 1222 TIP3 H1 HT 0.417 1.008 0 + 4447 WT1 1222 TIP3 H2 HT 0.417 1.008 0 + 4448 WT1 1224 TIP3 OH2 OT -0.834 15.9994 0 + 4449 WT1 1224 TIP3 H1 HT 0.417 1.008 0 + 4450 WT1 1224 TIP3 H2 HT 0.417 1.008 0 + 4451 WT1 1225 TIP3 OH2 OT -0.834 15.9994 0 + 4452 WT1 1225 TIP3 H1 HT 0.417 1.008 0 + 4453 WT1 1225 TIP3 H2 HT 0.417 1.008 0 + 4454 WT1 1226 TIP3 OH2 OT -0.834 15.9994 0 + 4455 WT1 1226 TIP3 H1 HT 0.417 1.008 0 + 4456 WT1 1226 TIP3 H2 HT 0.417 1.008 0 + 4457 WT1 1227 TIP3 OH2 OT -0.834 15.9994 0 + 4458 WT1 1227 TIP3 H1 HT 0.417 1.008 0 + 4459 WT1 1227 TIP3 H2 HT 0.417 1.008 0 + 4460 WT1 1228 TIP3 OH2 OT -0.834 15.9994 0 + 4461 WT1 1228 TIP3 H1 HT 0.417 1.008 0 + 4462 WT1 1228 TIP3 H2 HT 0.417 1.008 0 + 4463 WT1 1229 TIP3 OH2 OT -0.834 15.9994 0 + 4464 WT1 1229 TIP3 H1 HT 0.417 1.008 0 + 4465 WT1 1229 TIP3 H2 HT 0.417 1.008 0 + 4466 WT1 1230 TIP3 OH2 OT -0.834 15.9994 0 + 4467 WT1 1230 TIP3 H1 HT 0.417 1.008 0 + 4468 WT1 1230 TIP3 H2 HT 0.417 1.008 0 + 4469 WT1 1231 TIP3 OH2 OT -0.834 15.9994 0 + 4470 WT1 1231 TIP3 H1 HT 0.417 1.008 0 + 4471 WT1 1231 TIP3 H2 HT 0.417 1.008 0 + 4472 WT1 1232 TIP3 OH2 OT -0.834 15.9994 0 + 4473 WT1 1232 TIP3 H1 HT 0.417 1.008 0 + 4474 WT1 1232 TIP3 H2 HT 0.417 1.008 0 + 4475 WT1 1233 TIP3 OH2 OT -0.834 15.9994 0 + 4476 WT1 1233 TIP3 H1 HT 0.417 1.008 0 + 4477 WT1 1233 TIP3 H2 HT 0.417 1.008 0 + 4478 WT1 1234 TIP3 OH2 OT -0.834 15.9994 0 + 4479 WT1 1234 TIP3 H1 HT 0.417 1.008 0 + 4480 WT1 1234 TIP3 H2 HT 0.417 1.008 0 + 4481 WT1 1235 TIP3 OH2 OT -0.834 15.9994 0 + 4482 WT1 1235 TIP3 H1 HT 0.417 1.008 0 + 4483 WT1 1235 TIP3 H2 HT 0.417 1.008 0 + 4484 WT1 1236 TIP3 OH2 OT -0.834 15.9994 0 + 4485 WT1 1236 TIP3 H1 HT 0.417 1.008 0 + 4486 WT1 1236 TIP3 H2 HT 0.417 1.008 0 + 4487 WT1 1237 TIP3 OH2 OT -0.834 15.9994 0 + 4488 WT1 1237 TIP3 H1 HT 0.417 1.008 0 + 4489 WT1 1237 TIP3 H2 HT 0.417 1.008 0 + 4490 WT1 1238 TIP3 OH2 OT -0.834 15.9994 0 + 4491 WT1 1238 TIP3 H1 HT 0.417 1.008 0 + 4492 WT1 1238 TIP3 H2 HT 0.417 1.008 0 + 4493 WT1 1239 TIP3 OH2 OT -0.834 15.9994 0 + 4494 WT1 1239 TIP3 H1 HT 0.417 1.008 0 + 4495 WT1 1239 TIP3 H2 HT 0.417 1.008 0 + 4496 WT1 1240 TIP3 OH2 OT -0.834 15.9994 0 + 4497 WT1 1240 TIP3 H1 HT 0.417 1.008 0 + 4498 WT1 1240 TIP3 H2 HT 0.417 1.008 0 + 4499 WT1 1242 TIP3 OH2 OT -0.834 15.9994 0 + 4500 WT1 1242 TIP3 H1 HT 0.417 1.008 0 + 4501 WT1 1242 TIP3 H2 HT 0.417 1.008 0 + 4502 WT1 1243 TIP3 OH2 OT -0.834 15.9994 0 + 4503 WT1 1243 TIP3 H1 HT 0.417 1.008 0 + 4504 WT1 1243 TIP3 H2 HT 0.417 1.008 0 + 4505 WT1 1244 TIP3 OH2 OT -0.834 15.9994 0 + 4506 WT1 1244 TIP3 H1 HT 0.417 1.008 0 + 4507 WT1 1244 TIP3 H2 HT 0.417 1.008 0 + 4508 WT1 1245 TIP3 OH2 OT -0.834 15.9994 0 + 4509 WT1 1245 TIP3 H1 HT 0.417 1.008 0 + 4510 WT1 1245 TIP3 H2 HT 0.417 1.008 0 + 4511 WT1 1246 TIP3 OH2 OT -0.834 15.9994 0 + 4512 WT1 1246 TIP3 H1 HT 0.417 1.008 0 + 4513 WT1 1246 TIP3 H2 HT 0.417 1.008 0 + 4514 WT1 1247 TIP3 OH2 OT -0.834 15.9994 0 + 4515 WT1 1247 TIP3 H1 HT 0.417 1.008 0 + 4516 WT1 1247 TIP3 H2 HT 0.417 1.008 0 + 4517 WT1 1248 TIP3 OH2 OT -0.834 15.9994 0 + 4518 WT1 1248 TIP3 H1 HT 0.417 1.008 0 + 4519 WT1 1248 TIP3 H2 HT 0.417 1.008 0 + 4520 WT1 1249 TIP3 OH2 OT -0.834 15.9994 0 + 4521 WT1 1249 TIP3 H1 HT 0.417 1.008 0 + 4522 WT1 1249 TIP3 H2 HT 0.417 1.008 0 + 4523 WT1 1250 TIP3 OH2 OT -0.834 15.9994 0 + 4524 WT1 1250 TIP3 H1 HT 0.417 1.008 0 + 4525 WT1 1250 TIP3 H2 HT 0.417 1.008 0 + 4526 WT1 1251 TIP3 OH2 OT -0.834 15.9994 0 + 4527 WT1 1251 TIP3 H1 HT 0.417 1.008 0 + 4528 WT1 1251 TIP3 H2 HT 0.417 1.008 0 + 4529 WT1 1253 TIP3 OH2 OT -0.834 15.9994 0 + 4530 WT1 1253 TIP3 H1 HT 0.417 1.008 0 + 4531 WT1 1253 TIP3 H2 HT 0.417 1.008 0 + 4532 WT1 1254 TIP3 OH2 OT -0.834 15.9994 0 + 4533 WT1 1254 TIP3 H1 HT 0.417 1.008 0 + 4534 WT1 1254 TIP3 H2 HT 0.417 1.008 0 + 4535 WT1 1255 TIP3 OH2 OT -0.834 15.9994 0 + 4536 WT1 1255 TIP3 H1 HT 0.417 1.008 0 + 4537 WT1 1255 TIP3 H2 HT 0.417 1.008 0 + 4538 WT1 1256 TIP3 OH2 OT -0.834 15.9994 0 + 4539 WT1 1256 TIP3 H1 HT 0.417 1.008 0 + 4540 WT1 1256 TIP3 H2 HT 0.417 1.008 0 + 4541 WT1 1257 TIP3 OH2 OT -0.834 15.9994 0 + 4542 WT1 1257 TIP3 H1 HT 0.417 1.008 0 + 4543 WT1 1257 TIP3 H2 HT 0.417 1.008 0 + 4544 WT1 1258 TIP3 OH2 OT -0.834 15.9994 0 + 4545 WT1 1258 TIP3 H1 HT 0.417 1.008 0 + 4546 WT1 1258 TIP3 H2 HT 0.417 1.008 0 + 4547 WT1 1259 TIP3 OH2 OT -0.834 15.9994 0 + 4548 WT1 1259 TIP3 H1 HT 0.417 1.008 0 + 4549 WT1 1259 TIP3 H2 HT 0.417 1.008 0 + 4550 WT1 1260 TIP3 OH2 OT -0.834 15.9994 0 + 4551 WT1 1260 TIP3 H1 HT 0.417 1.008 0 + 4552 WT1 1260 TIP3 H2 HT 0.417 1.008 0 + 4553 WT1 1261 TIP3 OH2 OT -0.834 15.9994 0 + 4554 WT1 1261 TIP3 H1 HT 0.417 1.008 0 + 4555 WT1 1261 TIP3 H2 HT 0.417 1.008 0 + 4556 WT1 1262 TIP3 OH2 OT -0.834 15.9994 0 + 4557 WT1 1262 TIP3 H1 HT 0.417 1.008 0 + 4558 WT1 1262 TIP3 H2 HT 0.417 1.008 0 + 4559 WT1 1263 TIP3 OH2 OT -0.834 15.9994 0 + 4560 WT1 1263 TIP3 H1 HT 0.417 1.008 0 + 4561 WT1 1263 TIP3 H2 HT 0.417 1.008 0 + 4562 WT1 1264 TIP3 OH2 OT -0.834 15.9994 0 + 4563 WT1 1264 TIP3 H1 HT 0.417 1.008 0 + 4564 WT1 1264 TIP3 H2 HT 0.417 1.008 0 + 4565 WT1 1265 TIP3 OH2 OT -0.834 15.9994 0 + 4566 WT1 1265 TIP3 H1 HT 0.417 1.008 0 + 4567 WT1 1265 TIP3 H2 HT 0.417 1.008 0 + 4568 WT1 1266 TIP3 OH2 OT -0.834 15.9994 0 + 4569 WT1 1266 TIP3 H1 HT 0.417 1.008 0 + 4570 WT1 1266 TIP3 H2 HT 0.417 1.008 0 + 4571 WT1 1267 TIP3 OH2 OT -0.834 15.9994 0 + 4572 WT1 1267 TIP3 H1 HT 0.417 1.008 0 + 4573 WT1 1267 TIP3 H2 HT 0.417 1.008 0 + 4574 WT1 1268 TIP3 OH2 OT -0.834 15.9994 0 + 4575 WT1 1268 TIP3 H1 HT 0.417 1.008 0 + 4576 WT1 1268 TIP3 H2 HT 0.417 1.008 0 + 4577 WT1 1269 TIP3 OH2 OT -0.834 15.9994 0 + 4578 WT1 1269 TIP3 H1 HT 0.417 1.008 0 + 4579 WT1 1269 TIP3 H2 HT 0.417 1.008 0 + 4580 WT1 1270 TIP3 OH2 OT -0.834 15.9994 0 + 4581 WT1 1270 TIP3 H1 HT 0.417 1.008 0 + 4582 WT1 1270 TIP3 H2 HT 0.417 1.008 0 + 4583 WT1 1271 TIP3 OH2 OT -0.834 15.9994 0 + 4584 WT1 1271 TIP3 H1 HT 0.417 1.008 0 + 4585 WT1 1271 TIP3 H2 HT 0.417 1.008 0 + 4586 WT1 1272 TIP3 OH2 OT -0.834 15.9994 0 + 4587 WT1 1272 TIP3 H1 HT 0.417 1.008 0 + 4588 WT1 1272 TIP3 H2 HT 0.417 1.008 0 + 4589 WT1 1273 TIP3 OH2 OT -0.834 15.9994 0 + 4590 WT1 1273 TIP3 H1 HT 0.417 1.008 0 + 4591 WT1 1273 TIP3 H2 HT 0.417 1.008 0 + 4592 WT1 1274 TIP3 OH2 OT -0.834 15.9994 0 + 4593 WT1 1274 TIP3 H1 HT 0.417 1.008 0 + 4594 WT1 1274 TIP3 H2 HT 0.417 1.008 0 + 4595 WT1 1275 TIP3 OH2 OT -0.834 15.9994 0 + 4596 WT1 1275 TIP3 H1 HT 0.417 1.008 0 + 4597 WT1 1275 TIP3 H2 HT 0.417 1.008 0 + 4598 WT1 1276 TIP3 OH2 OT -0.834 15.9994 0 + 4599 WT1 1276 TIP3 H1 HT 0.417 1.008 0 + 4600 WT1 1276 TIP3 H2 HT 0.417 1.008 0 + 4601 WT1 1277 TIP3 OH2 OT -0.834 15.9994 0 + 4602 WT1 1277 TIP3 H1 HT 0.417 1.008 0 + 4603 WT1 1277 TIP3 H2 HT 0.417 1.008 0 + 4604 WT1 1278 TIP3 OH2 OT -0.834 15.9994 0 + 4605 WT1 1278 TIP3 H1 HT 0.417 1.008 0 + 4606 WT1 1278 TIP3 H2 HT 0.417 1.008 0 + 4607 WT1 1279 TIP3 OH2 OT -0.834 15.9994 0 + 4608 WT1 1279 TIP3 H1 HT 0.417 1.008 0 + 4609 WT1 1279 TIP3 H2 HT 0.417 1.008 0 + 4610 WT1 1280 TIP3 OH2 OT -0.834 15.9994 0 + 4611 WT1 1280 TIP3 H1 HT 0.417 1.008 0 + 4612 WT1 1280 TIP3 H2 HT 0.417 1.008 0 + 4613 WT1 1281 TIP3 OH2 OT -0.834 15.9994 0 + 4614 WT1 1281 TIP3 H1 HT 0.417 1.008 0 + 4615 WT1 1281 TIP3 H2 HT 0.417 1.008 0 + 4616 WT1 1282 TIP3 OH2 OT -0.834 15.9994 0 + 4617 WT1 1282 TIP3 H1 HT 0.417 1.008 0 + 4618 WT1 1282 TIP3 H2 HT 0.417 1.008 0 + 4619 WT1 1283 TIP3 OH2 OT -0.834 15.9994 0 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-0.834 15.9994 0 + 4644 WT1 1291 TIP3 H1 HT 0.417 1.008 0 + 4645 WT1 1291 TIP3 H2 HT 0.417 1.008 0 + 4646 WT1 1292 TIP3 OH2 OT -0.834 15.9994 0 + 4647 WT1 1292 TIP3 H1 HT 0.417 1.008 0 + 4648 WT1 1292 TIP3 H2 HT 0.417 1.008 0 + 4649 WT1 1293 TIP3 OH2 OT -0.834 15.9994 0 + 4650 WT1 1293 TIP3 H1 HT 0.417 1.008 0 + 4651 WT1 1293 TIP3 H2 HT 0.417 1.008 0 + 4652 WT1 1294 TIP3 OH2 OT -0.834 15.9994 0 + 4653 WT1 1294 TIP3 H1 HT 0.417 1.008 0 + 4654 WT1 1294 TIP3 H2 HT 0.417 1.008 0 + 4655 WT1 1295 TIP3 OH2 OT -0.834 15.9994 0 + 4656 WT1 1295 TIP3 H1 HT 0.417 1.008 0 + 4657 WT1 1295 TIP3 H2 HT 0.417 1.008 0 + 4658 WT1 1296 TIP3 OH2 OT -0.834 15.9994 0 + 4659 WT1 1296 TIP3 H1 HT 0.417 1.008 0 + 4660 WT1 1296 TIP3 H2 HT 0.417 1.008 0 + 4661 WT1 1297 TIP3 OH2 OT -0.834 15.9994 0 + 4662 WT1 1297 TIP3 H1 HT 0.417 1.008 0 + 4663 WT1 1297 TIP3 H2 HT 0.417 1.008 0 + 4664 WT1 1298 TIP3 OH2 OT -0.834 15.9994 0 + 4665 WT1 1298 TIP3 H1 HT 0.417 1.008 0 + 4666 WT1 1298 TIP3 H2 HT 0.417 1.008 0 + 4667 WT1 1299 TIP3 OH2 OT -0.834 15.9994 0 + 4668 WT1 1299 TIP3 H1 HT 0.417 1.008 0 + 4669 WT1 1299 TIP3 H2 HT 0.417 1.008 0 + 4670 WT1 1300 TIP3 OH2 OT -0.834 15.9994 0 + 4671 WT1 1300 TIP3 H1 HT 0.417 1.008 0 + 4672 WT1 1300 TIP3 H2 HT 0.417 1.008 0 + 4673 WT1 1301 TIP3 OH2 OT -0.834 15.9994 0 + 4674 WT1 1301 TIP3 H1 HT 0.417 1.008 0 + 4675 WT1 1301 TIP3 H2 HT 0.417 1.008 0 + 4676 WT1 1302 TIP3 OH2 OT -0.834 15.9994 0 + 4677 WT1 1302 TIP3 H1 HT 0.417 1.008 0 + 4678 WT1 1302 TIP3 H2 HT 0.417 1.008 0 + 4679 WT1 1303 TIP3 OH2 OT -0.834 15.9994 0 + 4680 WT1 1303 TIP3 H1 HT 0.417 1.008 0 + 4681 WT1 1303 TIP3 H2 HT 0.417 1.008 0 + 4682 WT1 1304 TIP3 OH2 OT -0.834 15.9994 0 + 4683 WT1 1304 TIP3 H1 HT 0.417 1.008 0 + 4684 WT1 1304 TIP3 H2 HT 0.417 1.008 0 + 4685 WT1 1305 TIP3 OH2 OT -0.834 15.9994 0 + 4686 WT1 1305 TIP3 H1 HT 0.417 1.008 0 + 4687 WT1 1305 TIP3 H2 HT 0.417 1.008 0 + 4688 WT1 1306 TIP3 OH2 OT -0.834 15.9994 0 + 4689 WT1 1306 TIP3 H1 HT 0.417 1.008 0 + 4690 WT1 1306 TIP3 H2 HT 0.417 1.008 0 + 4691 WT1 1307 TIP3 OH2 OT -0.834 15.9994 0 + 4692 WT1 1307 TIP3 H1 HT 0.417 1.008 0 + 4693 WT1 1307 TIP3 H2 HT 0.417 1.008 0 + 4694 WT1 1308 TIP3 OH2 OT -0.834 15.9994 0 + 4695 WT1 1308 TIP3 H1 HT 0.417 1.008 0 + 4696 WT1 1308 TIP3 H2 HT 0.417 1.008 0 + 4697 WT1 1309 TIP3 OH2 OT -0.834 15.9994 0 + 4698 WT1 1309 TIP3 H1 HT 0.417 1.008 0 + 4699 WT1 1309 TIP3 H2 HT 0.417 1.008 0 + 4700 WT1 1311 TIP3 OH2 OT -0.834 15.9994 0 + 4701 WT1 1311 TIP3 H1 HT 0.417 1.008 0 + 4702 WT1 1311 TIP3 H2 HT 0.417 1.008 0 + 4703 WT1 1312 TIP3 OH2 OT -0.834 15.9994 0 + 4704 WT1 1312 TIP3 H1 HT 0.417 1.008 0 + 4705 WT1 1312 TIP3 H2 HT 0.417 1.008 0 + 4706 WT1 1313 TIP3 OH2 OT -0.834 15.9994 0 + 4707 WT1 1313 TIP3 H1 HT 0.417 1.008 0 + 4708 WT1 1313 TIP3 H2 HT 0.417 1.008 0 + 4709 WT1 1314 TIP3 OH2 OT -0.834 15.9994 0 + 4710 WT1 1314 TIP3 H1 HT 0.417 1.008 0 + 4711 WT1 1314 TIP3 H2 HT 0.417 1.008 0 + 4712 WT1 1315 TIP3 OH2 OT -0.834 15.9994 0 + 4713 WT1 1315 TIP3 H1 HT 0.417 1.008 0 + 4714 WT1 1315 TIP3 H2 HT 0.417 1.008 0 + 4715 WT1 1316 TIP3 OH2 OT -0.834 15.9994 0 + 4716 WT1 1316 TIP3 H1 HT 0.417 1.008 0 + 4717 WT1 1316 TIP3 H2 HT 0.417 1.008 0 + 4718 WT1 1317 TIP3 OH2 OT -0.834 15.9994 0 + 4719 WT1 1317 TIP3 H1 HT 0.417 1.008 0 + 4720 WT1 1317 TIP3 H2 HT 0.417 1.008 0 + 4721 WT1 1319 TIP3 OH2 OT -0.834 15.9994 0 + 4722 WT1 1319 TIP3 H1 HT 0.417 1.008 0 + 4723 WT1 1319 TIP3 H2 HT 0.417 1.008 0 + 4724 WT1 1320 TIP3 OH2 OT -0.834 15.9994 0 + 4725 WT1 1320 TIP3 H1 HT 0.417 1.008 0 + 4726 WT1 1320 TIP3 H2 HT 0.417 1.008 0 + 4727 WT1 1321 TIP3 OH2 OT -0.834 15.9994 0 + 4728 WT1 1321 TIP3 H1 HT 0.417 1.008 0 + 4729 WT1 1321 TIP3 H2 HT 0.417 1.008 0 + 4730 WT1 1322 TIP3 OH2 OT -0.834 15.9994 0 + 4731 WT1 1322 TIP3 H1 HT 0.417 1.008 0 + 4732 WT1 1322 TIP3 H2 HT 0.417 1.008 0 + 4733 WT1 1323 TIP3 OH2 OT -0.834 15.9994 0 + 4734 WT1 1323 TIP3 H1 HT 0.417 1.008 0 + 4735 WT1 1323 TIP3 H2 HT 0.417 1.008 0 + 4736 WT1 1324 TIP3 OH2 OT -0.834 15.9994 0 + 4737 WT1 1324 TIP3 H1 HT 0.417 1.008 0 + 4738 WT1 1324 TIP3 H2 HT 0.417 1.008 0 + 4739 WT1 1325 TIP3 OH2 OT -0.834 15.9994 0 + 4740 WT1 1325 TIP3 H1 HT 0.417 1.008 0 + 4741 WT1 1325 TIP3 H2 HT 0.417 1.008 0 + 4742 WT1 1326 TIP3 OH2 OT -0.834 15.9994 0 + 4743 WT1 1326 TIP3 H1 HT 0.417 1.008 0 + 4744 WT1 1326 TIP3 H2 HT 0.417 1.008 0 + 4745 WT1 1327 TIP3 OH2 OT -0.834 15.9994 0 + 4746 WT1 1327 TIP3 H1 HT 0.417 1.008 0 + 4747 WT1 1327 TIP3 H2 HT 0.417 1.008 0 + 4748 WT1 1328 TIP3 OH2 OT -0.834 15.9994 0 + 4749 WT1 1328 TIP3 H1 HT 0.417 1.008 0 + 4750 WT1 1328 TIP3 H2 HT 0.417 1.008 0 + 4751 WT1 1329 TIP3 OH2 OT -0.834 15.9994 0 + 4752 WT1 1329 TIP3 H1 HT 0.417 1.008 0 + 4753 WT1 1329 TIP3 H2 HT 0.417 1.008 0 + 4754 WT1 1330 TIP3 OH2 OT -0.834 15.9994 0 + 4755 WT1 1330 TIP3 H1 HT 0.417 1.008 0 + 4756 WT1 1330 TIP3 H2 HT 0.417 1.008 0 + 4757 WT1 1332 TIP3 OH2 OT -0.834 15.9994 0 + 4758 WT1 1332 TIP3 H1 HT 0.417 1.008 0 + 4759 WT1 1332 TIP3 H2 HT 0.417 1.008 0 + 4760 WT1 1333 TIP3 OH2 OT -0.834 15.9994 0 + 4761 WT1 1333 TIP3 H1 HT 0.417 1.008 0 + 4762 WT1 1333 TIP3 H2 HT 0.417 1.008 0 + 4763 WT1 1334 TIP3 OH2 OT -0.834 15.9994 0 + 4764 WT1 1334 TIP3 H1 HT 0.417 1.008 0 + 4765 WT1 1334 TIP3 H2 HT 0.417 1.008 0 + 4766 WT1 1335 TIP3 OH2 OT -0.834 15.9994 0 + 4767 WT1 1335 TIP3 H1 HT 0.417 1.008 0 + 4768 WT1 1335 TIP3 H2 HT 0.417 1.008 0 + 4769 WT1 1336 TIP3 OH2 OT -0.834 15.9994 0 + 4770 WT1 1336 TIP3 H1 HT 0.417 1.008 0 + 4771 WT1 1336 TIP3 H2 HT 0.417 1.008 0 + 4772 WT1 1337 TIP3 OH2 OT -0.834 15.9994 0 + 4773 WT1 1337 TIP3 H1 HT 0.417 1.008 0 + 4774 WT1 1337 TIP3 H2 HT 0.417 1.008 0 + 4775 WT1 1338 TIP3 OH2 OT -0.834 15.9994 0 + 4776 WT1 1338 TIP3 H1 HT 0.417 1.008 0 + 4777 WT1 1338 TIP3 H2 HT 0.417 1.008 0 + 4778 WT1 1339 TIP3 OH2 OT -0.834 15.9994 0 + 4779 WT1 1339 TIP3 H1 HT 0.417 1.008 0 + 4780 WT1 1339 TIP3 H2 HT 0.417 1.008 0 + 4781 WT1 1340 TIP3 OH2 OT -0.834 15.9994 0 + 4782 WT1 1340 TIP3 H1 HT 0.417 1.008 0 + 4783 WT1 1340 TIP3 H2 HT 0.417 1.008 0 + 4784 WT1 1342 TIP3 OH2 OT -0.834 15.9994 0 + 4785 WT1 1342 TIP3 H1 HT 0.417 1.008 0 + 4786 WT1 1342 TIP3 H2 HT 0.417 1.008 0 + 4787 WT1 1343 TIP3 OH2 OT -0.834 15.9994 0 + 4788 WT1 1343 TIP3 H1 HT 0.417 1.008 0 + 4789 WT1 1343 TIP3 H2 HT 0.417 1.008 0 + 4790 WT1 1344 TIP3 OH2 OT -0.834 15.9994 0 + 4791 WT1 1344 TIP3 H1 HT 0.417 1.008 0 + 4792 WT1 1344 TIP3 H2 HT 0.417 1.008 0 + 4793 WT1 1345 TIP3 OH2 OT -0.834 15.9994 0 + 4794 WT1 1345 TIP3 H1 HT 0.417 1.008 0 + 4795 WT1 1345 TIP3 H2 HT 0.417 1.008 0 + 4796 WT1 1346 TIP3 OH2 OT -0.834 15.9994 0 + 4797 WT1 1346 TIP3 H1 HT 0.417 1.008 0 + 4798 WT1 1346 TIP3 H2 HT 0.417 1.008 0 + 4799 WT1 1347 TIP3 OH2 OT -0.834 15.9994 0 + 4800 WT1 1347 TIP3 H1 HT 0.417 1.008 0 + 4801 WT1 1347 TIP3 H2 HT 0.417 1.008 0 + 4802 WT1 1348 TIP3 OH2 OT -0.834 15.9994 0 + 4803 WT1 1348 TIP3 H1 HT 0.417 1.008 0 + 4804 WT1 1348 TIP3 H2 HT 0.417 1.008 0 + 4805 WT1 1349 TIP3 OH2 OT -0.834 15.9994 0 + 4806 WT1 1349 TIP3 H1 HT 0.417 1.008 0 + 4807 WT1 1349 TIP3 H2 HT 0.417 1.008 0 + 4808 WT1 1350 TIP3 OH2 OT -0.834 15.9994 0 + 4809 WT1 1350 TIP3 H1 HT 0.417 1.008 0 + 4810 WT1 1350 TIP3 H2 HT 0.417 1.008 0 + 4811 WT1 1351 TIP3 OH2 OT -0.834 15.9994 0 + 4812 WT1 1351 TIP3 H1 HT 0.417 1.008 0 + 4813 WT1 1351 TIP3 H2 HT 0.417 1.008 0 + 4814 WT1 1352 TIP3 OH2 OT -0.834 15.9994 0 + 4815 WT1 1352 TIP3 H1 HT 0.417 1.008 0 + 4816 WT1 1352 TIP3 H2 HT 0.417 1.008 0 + 4817 WT1 1353 TIP3 OH2 OT -0.834 15.9994 0 + 4818 WT1 1353 TIP3 H1 HT 0.417 1.008 0 + 4819 WT1 1353 TIP3 H2 HT 0.417 1.008 0 + 4820 WT1 1354 TIP3 OH2 OT -0.834 15.9994 0 + 4821 WT1 1354 TIP3 H1 HT 0.417 1.008 0 + 4822 WT1 1354 TIP3 H2 HT 0.417 1.008 0 + 4823 WT1 1355 TIP3 OH2 OT -0.834 15.9994 0 + 4824 WT1 1355 TIP3 H1 HT 0.417 1.008 0 + 4825 WT1 1355 TIP3 H2 HT 0.417 1.008 0 + 4826 WT1 1356 TIP3 OH2 OT -0.834 15.9994 0 + 4827 WT1 1356 TIP3 H1 HT 0.417 1.008 0 + 4828 WT1 1356 TIP3 H2 HT 0.417 1.008 0 + 4829 WT1 1357 TIP3 OH2 OT -0.834 15.9994 0 + 4830 WT1 1357 TIP3 H1 HT 0.417 1.008 0 + 4831 WT1 1357 TIP3 H2 HT 0.417 1.008 0 + 4832 WT1 1358 TIP3 OH2 OT -0.834 15.9994 0 + 4833 WT1 1358 TIP3 H1 HT 0.417 1.008 0 + 4834 WT1 1358 TIP3 H2 HT 0.417 1.008 0 + 4835 WT1 1359 TIP3 OH2 OT -0.834 15.9994 0 + 4836 WT1 1359 TIP3 H1 HT 0.417 1.008 0 + 4837 WT1 1359 TIP3 H2 HT 0.417 1.008 0 + 4838 WT1 1360 TIP3 OH2 OT -0.834 15.9994 0 + 4839 WT1 1360 TIP3 H1 HT 0.417 1.008 0 + 4840 WT1 1360 TIP3 H2 HT 0.417 1.008 0 + 4841 WT1 1361 TIP3 OH2 OT -0.834 15.9994 0 + 4842 WT1 1361 TIP3 H1 HT 0.417 1.008 0 + 4843 WT1 1361 TIP3 H2 HT 0.417 1.008 0 + 4844 WT1 1362 TIP3 OH2 OT -0.834 15.9994 0 + 4845 WT1 1362 TIP3 H1 HT 0.417 1.008 0 + 4846 WT1 1362 TIP3 H2 HT 0.417 1.008 0 + 4847 WT1 1363 TIP3 OH2 OT -0.834 15.9994 0 + 4848 WT1 1363 TIP3 H1 HT 0.417 1.008 0 + 4849 WT1 1363 TIP3 H2 HT 0.417 1.008 0 + 4850 WT1 1364 TIP3 OH2 OT -0.834 15.9994 0 + 4851 WT1 1364 TIP3 H1 HT 0.417 1.008 0 + 4852 WT1 1364 TIP3 H2 HT 0.417 1.008 0 + 4853 WT1 1365 TIP3 OH2 OT -0.834 15.9994 0 + 4854 WT1 1365 TIP3 H1 HT 0.417 1.008 0 + 4855 WT1 1365 TIP3 H2 HT 0.417 1.008 0 + 4856 WT1 1366 TIP3 OH2 OT -0.834 15.9994 0 + 4857 WT1 1366 TIP3 H1 HT 0.417 1.008 0 + 4858 WT1 1366 TIP3 H2 HT 0.417 1.008 0 + 4859 WT1 1367 TIP3 OH2 OT -0.834 15.9994 0 + 4860 WT1 1367 TIP3 H1 HT 0.417 1.008 0 + 4861 WT1 1367 TIP3 H2 HT 0.417 1.008 0 + 4862 WT1 1368 TIP3 OH2 OT -0.834 15.9994 0 + 4863 WT1 1368 TIP3 H1 HT 0.417 1.008 0 + 4864 WT1 1368 TIP3 H2 HT 0.417 1.008 0 + 4865 WT1 1369 TIP3 OH2 OT -0.834 15.9994 0 + 4866 WT1 1369 TIP3 H1 HT 0.417 1.008 0 + 4867 WT1 1369 TIP3 H2 HT 0.417 1.008 0 + 4868 WT1 1370 TIP3 OH2 OT -0.834 15.9994 0 + 4869 WT1 1370 TIP3 H1 HT 0.417 1.008 0 + 4870 WT1 1370 TIP3 H2 HT 0.417 1.008 0 + 4871 WT1 1371 TIP3 OH2 OT -0.834 15.9994 0 + 4872 WT1 1371 TIP3 H1 HT 0.417 1.008 0 + 4873 WT1 1371 TIP3 H2 HT 0.417 1.008 0 + 4874 WT1 1372 TIP3 OH2 OT -0.834 15.9994 0 + 4875 WT1 1372 TIP3 H1 HT 0.417 1.008 0 + 4876 WT1 1372 TIP3 H2 HT 0.417 1.008 0 + 4877 WT1 1373 TIP3 OH2 OT -0.834 15.9994 0 + 4878 WT1 1373 TIP3 H1 HT 0.417 1.008 0 + 4879 WT1 1373 TIP3 H2 HT 0.417 1.008 0 + 4880 WT1 1374 TIP3 OH2 OT -0.834 15.9994 0 + 4881 WT1 1374 TIP3 H1 HT 0.417 1.008 0 + 4882 WT1 1374 TIP3 H2 HT 0.417 1.008 0 + 4883 WT1 1375 TIP3 OH2 OT -0.834 15.9994 0 + 4884 WT1 1375 TIP3 H1 HT 0.417 1.008 0 + 4885 WT1 1375 TIP3 H2 HT 0.417 1.008 0 + 4886 WT1 1376 TIP3 OH2 OT -0.834 15.9994 0 + 4887 WT1 1376 TIP3 H1 HT 0.417 1.008 0 + 4888 WT1 1376 TIP3 H2 HT 0.417 1.008 0 + 4889 WT1 1377 TIP3 OH2 OT -0.834 15.9994 0 + 4890 WT1 1377 TIP3 H1 HT 0.417 1.008 0 + 4891 WT1 1377 TIP3 H2 HT 0.417 1.008 0 + 4892 WT1 1378 TIP3 OH2 OT -0.834 15.9994 0 + 4893 WT1 1378 TIP3 H1 HT 0.417 1.008 0 + 4894 WT1 1378 TIP3 H2 HT 0.417 1.008 0 + 4895 WT1 1379 TIP3 OH2 OT -0.834 15.9994 0 + 4896 WT1 1379 TIP3 H1 HT 0.417 1.008 0 + 4897 WT1 1379 TIP3 H2 HT 0.417 1.008 0 + 4898 WT1 1380 TIP3 OH2 OT -0.834 15.9994 0 + 4899 WT1 1380 TIP3 H1 HT 0.417 1.008 0 + 4900 WT1 1380 TIP3 H2 HT 0.417 1.008 0 + 4901 WT1 1381 TIP3 OH2 OT -0.834 15.9994 0 + 4902 WT1 1381 TIP3 H1 HT 0.417 1.008 0 + 4903 WT1 1381 TIP3 H2 HT 0.417 1.008 0 + 4904 WT1 1382 TIP3 OH2 OT -0.834 15.9994 0 + 4905 WT1 1382 TIP3 H1 HT 0.417 1.008 0 + 4906 WT1 1382 TIP3 H2 HT 0.417 1.008 0 + 4907 WT1 1383 TIP3 OH2 OT -0.834 15.9994 0 + 4908 WT1 1383 TIP3 H1 HT 0.417 1.008 0 + 4909 WT1 1383 TIP3 H2 HT 0.417 1.008 0 + 4910 WT1 1384 TIP3 OH2 OT -0.834 15.9994 0 + 4911 WT1 1384 TIP3 H1 HT 0.417 1.008 0 + 4912 WT1 1384 TIP3 H2 HT 0.417 1.008 0 + 4913 WT1 1385 TIP3 OH2 OT -0.834 15.9994 0 + 4914 WT1 1385 TIP3 H1 HT 0.417 1.008 0 + 4915 WT1 1385 TIP3 H2 HT 0.417 1.008 0 + 4916 WT1 1387 TIP3 OH2 OT -0.834 15.9994 0 + 4917 WT1 1387 TIP3 H1 HT 0.417 1.008 0 + 4918 WT1 1387 TIP3 H2 HT 0.417 1.008 0 + 4919 WT1 1388 TIP3 OH2 OT -0.834 15.9994 0 + 4920 WT1 1388 TIP3 H1 HT 0.417 1.008 0 + 4921 WT1 1388 TIP3 H2 HT 0.417 1.008 0 + 4922 WT1 1389 TIP3 OH2 OT -0.834 15.9994 0 + 4923 WT1 1389 TIP3 H1 HT 0.417 1.008 0 + 4924 WT1 1389 TIP3 H2 HT 0.417 1.008 0 + 4925 WT1 1390 TIP3 OH2 OT -0.834 15.9994 0 + 4926 WT1 1390 TIP3 H1 HT 0.417 1.008 0 + 4927 WT1 1390 TIP3 H2 HT 0.417 1.008 0 + 4928 WT1 1391 TIP3 OH2 OT -0.834 15.9994 0 + 4929 WT1 1391 TIP3 H1 HT 0.417 1.008 0 + 4930 WT1 1391 TIP3 H2 HT 0.417 1.008 0 + 4931 WT1 1392 TIP3 OH2 OT -0.834 15.9994 0 + 4932 WT1 1392 TIP3 H1 HT 0.417 1.008 0 + 4933 WT1 1392 TIP3 H2 HT 0.417 1.008 0 + 4934 WT1 1393 TIP3 OH2 OT -0.834 15.9994 0 + 4935 WT1 1393 TIP3 H1 HT 0.417 1.008 0 + 4936 WT1 1393 TIP3 H2 HT 0.417 1.008 0 + 4937 WT1 1394 TIP3 OH2 OT -0.834 15.9994 0 + 4938 WT1 1394 TIP3 H1 HT 0.417 1.008 0 + 4939 WT1 1394 TIP3 H2 HT 0.417 1.008 0 + 4940 WT1 1395 TIP3 OH2 OT -0.834 15.9994 0 + 4941 WT1 1395 TIP3 H1 HT 0.417 1.008 0 + 4942 WT1 1395 TIP3 H2 HT 0.417 1.008 0 + 4943 WT1 1396 TIP3 OH2 OT -0.834 15.9994 0 + 4944 WT1 1396 TIP3 H1 HT 0.417 1.008 0 + 4945 WT1 1396 TIP3 H2 HT 0.417 1.008 0 + 4946 WT1 1397 TIP3 OH2 OT -0.834 15.9994 0 + 4947 WT1 1397 TIP3 H1 HT 0.417 1.008 0 + 4948 WT1 1397 TIP3 H2 HT 0.417 1.008 0 + 4949 WT1 1398 TIP3 OH2 OT -0.834 15.9994 0 + 4950 WT1 1398 TIP3 H1 HT 0.417 1.008 0 + 4951 WT1 1398 TIP3 H2 HT 0.417 1.008 0 + 4952 WT1 1399 TIP3 OH2 OT -0.834 15.9994 0 + 4953 WT1 1399 TIP3 H1 HT 0.417 1.008 0 + 4954 WT1 1399 TIP3 H2 HT 0.417 1.008 0 + 4955 WT1 1400 TIP3 OH2 OT -0.834 15.9994 0 + 4956 WT1 1400 TIP3 H1 HT 0.417 1.008 0 + 4957 WT1 1400 TIP3 H2 HT 0.417 1.008 0 + 4958 WT1 1401 TIP3 OH2 OT -0.834 15.9994 0 + 4959 WT1 1401 TIP3 H1 HT 0.417 1.008 0 + 4960 WT1 1401 TIP3 H2 HT 0.417 1.008 0 + 4961 WT1 1402 TIP3 OH2 OT -0.834 15.9994 0 + 4962 WT1 1402 TIP3 H1 HT 0.417 1.008 0 + 4963 WT1 1402 TIP3 H2 HT 0.417 1.008 0 + 4964 WT1 1403 TIP3 OH2 OT -0.834 15.9994 0 + 4965 WT1 1403 TIP3 H1 HT 0.417 1.008 0 + 4966 WT1 1403 TIP3 H2 HT 0.417 1.008 0 + 4967 WT1 1404 TIP3 OH2 OT -0.834 15.9994 0 + 4968 WT1 1404 TIP3 H1 HT 0.417 1.008 0 + 4969 WT1 1404 TIP3 H2 HT 0.417 1.008 0 + 4970 WT1 1405 TIP3 OH2 OT -0.834 15.9994 0 + 4971 WT1 1405 TIP3 H1 HT 0.417 1.008 0 + 4972 WT1 1405 TIP3 H2 HT 0.417 1.008 0 + 4973 WT1 1406 TIP3 OH2 OT -0.834 15.9994 0 + 4974 WT1 1406 TIP3 H1 HT 0.417 1.008 0 + 4975 WT1 1406 TIP3 H2 HT 0.417 1.008 0 + 4976 WT1 1407 TIP3 OH2 OT -0.834 15.9994 0 + 4977 WT1 1407 TIP3 H1 HT 0.417 1.008 0 + 4978 WT1 1407 TIP3 H2 HT 0.417 1.008 0 + 4979 WT1 1408 TIP3 OH2 OT -0.834 15.9994 0 + 4980 WT1 1408 TIP3 H1 HT 0.417 1.008 0 + 4981 WT1 1408 TIP3 H2 HT 0.417 1.008 0 + 4982 WT1 1409 TIP3 OH2 OT -0.834 15.9994 0 + 4983 WT1 1409 TIP3 H1 HT 0.417 1.008 0 + 4984 WT1 1409 TIP3 H2 HT 0.417 1.008 0 + 4985 WT1 1410 TIP3 OH2 OT -0.834 15.9994 0 + 4986 WT1 1410 TIP3 H1 HT 0.417 1.008 0 + 4987 WT1 1410 TIP3 H2 HT 0.417 1.008 0 + 4988 WT1 1411 TIP3 OH2 OT -0.834 15.9994 0 + 4989 WT1 1411 TIP3 H1 HT 0.417 1.008 0 + 4990 WT1 1411 TIP3 H2 HT 0.417 1.008 0 + 4991 WT1 1412 TIP3 OH2 OT -0.834 15.9994 0 + 4992 WT1 1412 TIP3 H1 HT 0.417 1.008 0 + 4993 WT1 1412 TIP3 H2 HT 0.417 1.008 0 + 4994 WT1 1413 TIP3 OH2 OT -0.834 15.9994 0 + 4995 WT1 1413 TIP3 H1 HT 0.417 1.008 0 + 4996 WT1 1413 TIP3 H2 HT 0.417 1.008 0 + 4997 WT1 1414 TIP3 OH2 OT -0.834 15.9994 0 + 4998 WT1 1414 TIP3 H1 HT 0.417 1.008 0 + 4999 WT1 1414 TIP3 H2 HT 0.417 1.008 0 + 5000 WT1 1415 TIP3 OH2 OT -0.834 15.9994 0 + 5001 WT1 1415 TIP3 H1 HT 0.417 1.008 0 + 5002 WT1 1415 TIP3 H2 HT 0.417 1.008 0 + 5003 WT1 1416 TIP3 OH2 OT -0.834 15.9994 0 + 5004 WT1 1416 TIP3 H1 HT 0.417 1.008 0 + 5005 WT1 1416 TIP3 H2 HT 0.417 1.008 0 + 5006 WT1 1417 TIP3 OH2 OT -0.834 15.9994 0 + 5007 WT1 1417 TIP3 H1 HT 0.417 1.008 0 + 5008 WT1 1417 TIP3 H2 HT 0.417 1.008 0 + 5009 WT1 1418 TIP3 OH2 OT -0.834 15.9994 0 + 5010 WT1 1418 TIP3 H1 HT 0.417 1.008 0 + 5011 WT1 1418 TIP3 H2 HT 0.417 1.008 0 + 5012 WT1 1419 TIP3 OH2 OT -0.834 15.9994 0 + 5013 WT1 1419 TIP3 H1 HT 0.417 1.008 0 + 5014 WT1 1419 TIP3 H2 HT 0.417 1.008 0 + 5015 WT1 1420 TIP3 OH2 OT -0.834 15.9994 0 + 5016 WT1 1420 TIP3 H1 HT 0.417 1.008 0 + 5017 WT1 1420 TIP3 H2 HT 0.417 1.008 0 + 5018 WT1 1421 TIP3 OH2 OT -0.834 15.9994 0 + 5019 WT1 1421 TIP3 H1 HT 0.417 1.008 0 + 5020 WT1 1421 TIP3 H2 HT 0.417 1.008 0 + 5021 WT1 1422 TIP3 OH2 OT -0.834 15.9994 0 + 5022 WT1 1422 TIP3 H1 HT 0.417 1.008 0 + 5023 WT1 1422 TIP3 H2 HT 0.417 1.008 0 + 5024 WT1 1423 TIP3 OH2 OT -0.834 15.9994 0 + 5025 WT1 1423 TIP3 H1 HT 0.417 1.008 0 + 5026 WT1 1423 TIP3 H2 HT 0.417 1.008 0 + 5027 WT1 1424 TIP3 OH2 OT -0.834 15.9994 0 + 5028 WT1 1424 TIP3 H1 HT 0.417 1.008 0 + 5029 WT1 1424 TIP3 H2 HT 0.417 1.008 0 + 5030 WT1 1426 TIP3 OH2 OT -0.834 15.9994 0 + 5031 WT1 1426 TIP3 H1 HT 0.417 1.008 0 + 5032 WT1 1426 TIP3 H2 HT 0.417 1.008 0 + 5033 WT1 1428 TIP3 OH2 OT -0.834 15.9994 0 + 5034 WT1 1428 TIP3 H1 HT 0.417 1.008 0 + 5035 WT1 1428 TIP3 H2 HT 0.417 1.008 0 + 5036 WT1 1429 TIP3 OH2 OT -0.834 15.9994 0 + 5037 WT1 1429 TIP3 H1 HT 0.417 1.008 0 + 5038 WT1 1429 TIP3 H2 HT 0.417 1.008 0 + 5039 WT1 1430 TIP3 OH2 OT -0.834 15.9994 0 + 5040 WT1 1430 TIP3 H1 HT 0.417 1.008 0 + 5041 WT1 1430 TIP3 H2 HT 0.417 1.008 0 + 5042 WT1 1431 TIP3 OH2 OT -0.834 15.9994 0 + 5043 WT1 1431 TIP3 H1 HT 0.417 1.008 0 + 5044 WT1 1431 TIP3 H2 HT 0.417 1.008 0 + 5045 WT1 1432 TIP3 OH2 OT -0.834 15.9994 0 + 5046 WT1 1432 TIP3 H1 HT 0.417 1.008 0 + 5047 WT1 1432 TIP3 H2 HT 0.417 1.008 0 + 5048 WT1 1433 TIP3 OH2 OT -0.834 15.9994 0 + 5049 WT1 1433 TIP3 H1 HT 0.417 1.008 0 + 5050 WT1 1433 TIP3 H2 HT 0.417 1.008 0 + 5051 WT1 1434 TIP3 OH2 OT -0.834 15.9994 0 + 5052 WT1 1434 TIP3 H1 HT 0.417 1.008 0 + 5053 WT1 1434 TIP3 H2 HT 0.417 1.008 0 + 5054 WT1 1435 TIP3 OH2 OT -0.834 15.9994 0 + 5055 WT1 1435 TIP3 H1 HT 0.417 1.008 0 + 5056 WT1 1435 TIP3 H2 HT 0.417 1.008 0 + 5057 WT1 1436 TIP3 OH2 OT -0.834 15.9994 0 + 5058 WT1 1436 TIP3 H1 HT 0.417 1.008 0 + 5059 WT1 1436 TIP3 H2 HT 0.417 1.008 0 + 5060 WT1 1437 TIP3 OH2 OT -0.834 15.9994 0 + 5061 WT1 1437 TIP3 H1 HT 0.417 1.008 0 + 5062 WT1 1437 TIP3 H2 HT 0.417 1.008 0 + 5063 WT1 1438 TIP3 OH2 OT -0.834 15.9994 0 + 5064 WT1 1438 TIP3 H1 HT 0.417 1.008 0 + 5065 WT1 1438 TIP3 H2 HT 0.417 1.008 0 + 5066 WT1 1439 TIP3 OH2 OT -0.834 15.9994 0 + 5067 WT1 1439 TIP3 H1 HT 0.417 1.008 0 + 5068 WT1 1439 TIP3 H2 HT 0.417 1.008 0 + 5069 WT1 1440 TIP3 OH2 OT -0.834 15.9994 0 + 5070 WT1 1440 TIP3 H1 HT 0.417 1.008 0 + 5071 WT1 1440 TIP3 H2 HT 0.417 1.008 0 + 5072 WT1 1441 TIP3 OH2 OT -0.834 15.9994 0 + 5073 WT1 1441 TIP3 H1 HT 0.417 1.008 0 + 5074 WT1 1441 TIP3 H2 HT 0.417 1.008 0 + 5075 WT1 1442 TIP3 OH2 OT -0.834 15.9994 0 + 5076 WT1 1442 TIP3 H1 HT 0.417 1.008 0 + 5077 WT1 1442 TIP3 H2 HT 0.417 1.008 0 + 5078 WT1 1443 TIP3 OH2 OT -0.834 15.9994 0 + 5079 WT1 1443 TIP3 H1 HT 0.417 1.008 0 + 5080 WT1 1443 TIP3 H2 HT 0.417 1.008 0 + 5081 WT1 1444 TIP3 OH2 OT -0.834 15.9994 0 + 5082 WT1 1444 TIP3 H1 HT 0.417 1.008 0 + 5083 WT1 1444 TIP3 H2 HT 0.417 1.008 0 + 5084 WT1 1445 TIP3 OH2 OT -0.834 15.9994 0 + 5085 WT1 1445 TIP3 H1 HT 0.417 1.008 0 + 5086 WT1 1445 TIP3 H2 HT 0.417 1.008 0 + 5087 WT1 1446 TIP3 OH2 OT -0.834 15.9994 0 + 5088 WT1 1446 TIP3 H1 HT 0.417 1.008 0 + 5089 WT1 1446 TIP3 H2 HT 0.417 1.008 0 + 5090 WT1 1447 TIP3 OH2 OT -0.834 15.9994 0 + 5091 WT1 1447 TIP3 H1 HT 0.417 1.008 0 + 5092 WT1 1447 TIP3 H2 HT 0.417 1.008 0 + 5093 WT1 1448 TIP3 OH2 OT -0.834 15.9994 0 + 5094 WT1 1448 TIP3 H1 HT 0.417 1.008 0 + 5095 WT1 1448 TIP3 H2 HT 0.417 1.008 0 + 5096 WT1 1449 TIP3 OH2 OT -0.834 15.9994 0 + 5097 WT1 1449 TIP3 H1 HT 0.417 1.008 0 + 5098 WT1 1449 TIP3 H2 HT 0.417 1.008 0 + 5099 WT1 1450 TIP3 OH2 OT -0.834 15.9994 0 + 5100 WT1 1450 TIP3 H1 HT 0.417 1.008 0 + 5101 WT1 1450 TIP3 H2 HT 0.417 1.008 0 + 5102 WT1 1451 TIP3 OH2 OT -0.834 15.9994 0 + 5103 WT1 1451 TIP3 H1 HT 0.417 1.008 0 + 5104 WT1 1451 TIP3 H2 HT 0.417 1.008 0 + 5105 WT1 1453 TIP3 OH2 OT -0.834 15.9994 0 + 5106 WT1 1453 TIP3 H1 HT 0.417 1.008 0 + 5107 WT1 1453 TIP3 H2 HT 0.417 1.008 0 + 5108 WT1 1454 TIP3 OH2 OT -0.834 15.9994 0 + 5109 WT1 1454 TIP3 H1 HT 0.417 1.008 0 + 5110 WT1 1454 TIP3 H2 HT 0.417 1.008 0 + 5111 WT1 1455 TIP3 OH2 OT -0.834 15.9994 0 + 5112 WT1 1455 TIP3 H1 HT 0.417 1.008 0 + 5113 WT1 1455 TIP3 H2 HT 0.417 1.008 0 + 5114 WT1 1456 TIP3 OH2 OT -0.834 15.9994 0 + 5115 WT1 1456 TIP3 H1 HT 0.417 1.008 0 + 5116 WT1 1456 TIP3 H2 HT 0.417 1.008 0 + 5117 WT1 1457 TIP3 OH2 OT -0.834 15.9994 0 + 5118 WT1 1457 TIP3 H1 HT 0.417 1.008 0 + 5119 WT1 1457 TIP3 H2 HT 0.417 1.008 0 + 5120 WT1 1458 TIP3 OH2 OT -0.834 15.9994 0 + 5121 WT1 1458 TIP3 H1 HT 0.417 1.008 0 + 5122 WT1 1458 TIP3 H2 HT 0.417 1.008 0 + 5123 WT1 1459 TIP3 OH2 OT -0.834 15.9994 0 + 5124 WT1 1459 TIP3 H1 HT 0.417 1.008 0 + 5125 WT1 1459 TIP3 H2 HT 0.417 1.008 0 + 5126 WT1 1460 TIP3 OH2 OT -0.834 15.9994 0 + 5127 WT1 1460 TIP3 H1 HT 0.417 1.008 0 + 5128 WT1 1460 TIP3 H2 HT 0.417 1.008 0 + 5129 WT1 1461 TIP3 OH2 OT -0.834 15.9994 0 + 5130 WT1 1461 TIP3 H1 HT 0.417 1.008 0 + 5131 WT1 1461 TIP3 H2 HT 0.417 1.008 0 + 5132 WT1 1462 TIP3 OH2 OT -0.834 15.9994 0 + 5133 WT1 1462 TIP3 H1 HT 0.417 1.008 0 + 5134 WT1 1462 TIP3 H2 HT 0.417 1.008 0 + 5135 WT1 1463 TIP3 OH2 OT -0.834 15.9994 0 + 5136 WT1 1463 TIP3 H1 HT 0.417 1.008 0 + 5137 WT1 1463 TIP3 H2 HT 0.417 1.008 0 + 5138 WT1 1464 TIP3 OH2 OT -0.834 15.9994 0 + 5139 WT1 1464 TIP3 H1 HT 0.417 1.008 0 + 5140 WT1 1464 TIP3 H2 HT 0.417 1.008 0 + 5141 WT1 1465 TIP3 OH2 OT -0.834 15.9994 0 + 5142 WT1 1465 TIP3 H1 HT 0.417 1.008 0 + 5143 WT1 1465 TIP3 H2 HT 0.417 1.008 0 + 5144 WT1 1466 TIP3 OH2 OT -0.834 15.9994 0 + 5145 WT1 1466 TIP3 H1 HT 0.417 1.008 0 + 5146 WT1 1466 TIP3 H2 HT 0.417 1.008 0 + 5147 WT1 1467 TIP3 OH2 OT -0.834 15.9994 0 + 5148 WT1 1467 TIP3 H1 HT 0.417 1.008 0 + 5149 WT1 1467 TIP3 H2 HT 0.417 1.008 0 + 5150 WT1 1468 TIP3 OH2 OT -0.834 15.9994 0 + 5151 WT1 1468 TIP3 H1 HT 0.417 1.008 0 + 5152 WT1 1468 TIP3 H2 HT 0.417 1.008 0 + 5153 WT1 1469 TIP3 OH2 OT -0.834 15.9994 0 + 5154 WT1 1469 TIP3 H1 HT 0.417 1.008 0 + 5155 WT1 1469 TIP3 H2 HT 0.417 1.008 0 + 5156 WT1 1470 TIP3 OH2 OT -0.834 15.9994 0 + 5157 WT1 1470 TIP3 H1 HT 0.417 1.008 0 + 5158 WT1 1470 TIP3 H2 HT 0.417 1.008 0 + 5159 WT1 1471 TIP3 OH2 OT -0.834 15.9994 0 + 5160 WT1 1471 TIP3 H1 HT 0.417 1.008 0 + 5161 WT1 1471 TIP3 H2 HT 0.417 1.008 0 + 5162 WT1 1472 TIP3 OH2 OT -0.834 15.9994 0 + 5163 WT1 1472 TIP3 H1 HT 0.417 1.008 0 + 5164 WT1 1472 TIP3 H2 HT 0.417 1.008 0 + 5165 WT1 1473 TIP3 OH2 OT -0.834 15.9994 0 + 5166 WT1 1473 TIP3 H1 HT 0.417 1.008 0 + 5167 WT1 1473 TIP3 H2 HT 0.417 1.008 0 + 5168 WT1 1474 TIP3 OH2 OT -0.834 15.9994 0 + 5169 WT1 1474 TIP3 H1 HT 0.417 1.008 0 + 5170 WT1 1474 TIP3 H2 HT 0.417 1.008 0 + 5171 WT1 1475 TIP3 OH2 OT -0.834 15.9994 0 + 5172 WT1 1475 TIP3 H1 HT 0.417 1.008 0 + 5173 WT1 1475 TIP3 H2 HT 0.417 1.008 0 + 5174 WT1 1476 TIP3 OH2 OT -0.834 15.9994 0 + 5175 WT1 1476 TIP3 H1 HT 0.417 1.008 0 + 5176 WT1 1476 TIP3 H2 HT 0.417 1.008 0 + 5177 WT1 1477 TIP3 OH2 OT -0.834 15.9994 0 + 5178 WT1 1477 TIP3 H1 HT 0.417 1.008 0 + 5179 WT1 1477 TIP3 H2 HT 0.417 1.008 0 + 5180 WT1 1478 TIP3 OH2 OT -0.834 15.9994 0 + 5181 WT1 1478 TIP3 H1 HT 0.417 1.008 0 + 5182 WT1 1478 TIP3 H2 HT 0.417 1.008 0 + 5183 WT1 1479 TIP3 OH2 OT -0.834 15.9994 0 + 5184 WT1 1479 TIP3 H1 HT 0.417 1.008 0 + 5185 WT1 1479 TIP3 H2 HT 0.417 1.008 0 + 5186 WT1 1480 TIP3 OH2 OT -0.834 15.9994 0 + 5187 WT1 1480 TIP3 H1 HT 0.417 1.008 0 + 5188 WT1 1480 TIP3 H2 HT 0.417 1.008 0 + 5189 WT1 1481 TIP3 OH2 OT -0.834 15.9994 0 + 5190 WT1 1481 TIP3 H1 HT 0.417 1.008 0 + 5191 WT1 1481 TIP3 H2 HT 0.417 1.008 0 + 5192 WT1 1482 TIP3 OH2 OT -0.834 15.9994 0 + 5193 WT1 1482 TIP3 H1 HT 0.417 1.008 0 + 5194 WT1 1482 TIP3 H2 HT 0.417 1.008 0 + 5195 WT1 1483 TIP3 OH2 OT -0.834 15.9994 0 + 5196 WT1 1483 TIP3 H1 HT 0.417 1.008 0 + 5197 WT1 1483 TIP3 H2 HT 0.417 1.008 0 + 5198 WT1 1484 TIP3 OH2 OT -0.834 15.9994 0 + 5199 WT1 1484 TIP3 H1 HT 0.417 1.008 0 + 5200 WT1 1484 TIP3 H2 HT 0.417 1.008 0 + 5201 WT1 1485 TIP3 OH2 OT -0.834 15.9994 0 + 5202 WT1 1485 TIP3 H1 HT 0.417 1.008 0 + 5203 WT1 1485 TIP3 H2 HT 0.417 1.008 0 + 5204 WT1 1486 TIP3 OH2 OT -0.834 15.9994 0 + 5205 WT1 1486 TIP3 H1 HT 0.417 1.008 0 + 5206 WT1 1486 TIP3 H2 HT 0.417 1.008 0 + 5207 WT1 1487 TIP3 OH2 OT -0.834 15.9994 0 + 5208 WT1 1487 TIP3 H1 HT 0.417 1.008 0 + 5209 WT1 1487 TIP3 H2 HT 0.417 1.008 0 + 5210 WT1 1488 TIP3 OH2 OT -0.834 15.9994 0 + 5211 WT1 1488 TIP3 H1 HT 0.417 1.008 0 + 5212 WT1 1488 TIP3 H2 HT 0.417 1.008 0 + 5213 WT1 1489 TIP3 OH2 OT -0.834 15.9994 0 + 5214 WT1 1489 TIP3 H1 HT 0.417 1.008 0 + 5215 WT1 1489 TIP3 H2 HT 0.417 1.008 0 + 5216 WT1 1490 TIP3 OH2 OT -0.834 15.9994 0 + 5217 WT1 1490 TIP3 H1 HT 0.417 1.008 0 + 5218 WT1 1490 TIP3 H2 HT 0.417 1.008 0 + 5219 WT1 1491 TIP3 OH2 OT -0.834 15.9994 0 + 5220 WT1 1491 TIP3 H1 HT 0.417 1.008 0 + 5221 WT1 1491 TIP3 H2 HT 0.417 1.008 0 + 5222 WT1 1492 TIP3 OH2 OT -0.834 15.9994 0 + 5223 WT1 1492 TIP3 H1 HT 0.417 1.008 0 + 5224 WT1 1492 TIP3 H2 HT 0.417 1.008 0 + 5225 WT1 1493 TIP3 OH2 OT -0.834 15.9994 0 + 5226 WT1 1493 TIP3 H1 HT 0.417 1.008 0 + 5227 WT1 1493 TIP3 H2 HT 0.417 1.008 0 + 5228 WT1 1494 TIP3 OH2 OT -0.834 15.9994 0 + 5229 WT1 1494 TIP3 H1 HT 0.417 1.008 0 + 5230 WT1 1494 TIP3 H2 HT 0.417 1.008 0 + 5231 WT1 1495 TIP3 OH2 OT -0.834 15.9994 0 + 5232 WT1 1495 TIP3 H1 HT 0.417 1.008 0 + 5233 WT1 1495 TIP3 H2 HT 0.417 1.008 0 + 5234 WT1 1496 TIP3 OH2 OT -0.834 15.9994 0 + 5235 WT1 1496 TIP3 H1 HT 0.417 1.008 0 + 5236 WT1 1496 TIP3 H2 HT 0.417 1.008 0 + 5237 WT1 1497 TIP3 OH2 OT -0.834 15.9994 0 + 5238 WT1 1497 TIP3 H1 HT 0.417 1.008 0 + 5239 WT1 1497 TIP3 H2 HT 0.417 1.008 0 + 5240 WT1 1498 TIP3 OH2 OT -0.834 15.9994 0 + 5241 WT1 1498 TIP3 H1 HT 0.417 1.008 0 + 5242 WT1 1498 TIP3 H2 HT 0.417 1.008 0 + 5243 WT1 1499 TIP3 OH2 OT -0.834 15.9994 0 + 5244 WT1 1499 TIP3 H1 HT 0.417 1.008 0 + 5245 WT1 1499 TIP3 H2 HT 0.417 1.008 0 + 5246 WT1 1500 TIP3 OH2 OT -0.834 15.9994 0 + 5247 WT1 1500 TIP3 H1 HT 0.417 1.008 0 + 5248 WT1 1500 TIP3 H2 HT 0.417 1.008 0 + 5249 WT1 1501 TIP3 OH2 OT -0.834 15.9994 0 + 5250 WT1 1501 TIP3 H1 HT 0.417 1.008 0 + 5251 WT1 1501 TIP3 H2 HT 0.417 1.008 0 + 5252 WT1 1502 TIP3 OH2 OT -0.834 15.9994 0 + 5253 WT1 1502 TIP3 H1 HT 0.417 1.008 0 + 5254 WT1 1502 TIP3 H2 HT 0.417 1.008 0 + 5255 WT1 1503 TIP3 OH2 OT -0.834 15.9994 0 + 5256 WT1 1503 TIP3 H1 HT 0.417 1.008 0 + 5257 WT1 1503 TIP3 H2 HT 0.417 1.008 0 + 5258 WT1 1504 TIP3 OH2 OT -0.834 15.9994 0 + 5259 WT1 1504 TIP3 H1 HT 0.417 1.008 0 + 5260 WT1 1504 TIP3 H2 HT 0.417 1.008 0 + 5261 WT1 1505 TIP3 OH2 OT -0.834 15.9994 0 + 5262 WT1 1505 TIP3 H1 HT 0.417 1.008 0 + 5263 WT1 1505 TIP3 H2 HT 0.417 1.008 0 + 5264 WT1 1506 TIP3 OH2 OT -0.834 15.9994 0 + 5265 WT1 1506 TIP3 H1 HT 0.417 1.008 0 + 5266 WT1 1506 TIP3 H2 HT 0.417 1.008 0 + 5267 WT1 1507 TIP3 OH2 OT -0.834 15.9994 0 + 5268 WT1 1507 TIP3 H1 HT 0.417 1.008 0 + 5269 WT1 1507 TIP3 H2 HT 0.417 1.008 0 + 5270 WT1 1508 TIP3 OH2 OT -0.834 15.9994 0 + 5271 WT1 1508 TIP3 H1 HT 0.417 1.008 0 + 5272 WT1 1508 TIP3 H2 HT 0.417 1.008 0 + 5273 WT1 1509 TIP3 OH2 OT -0.834 15.9994 0 + 5274 WT1 1509 TIP3 H1 HT 0.417 1.008 0 + 5275 WT1 1509 TIP3 H2 HT 0.417 1.008 0 + 5276 WT1 1510 TIP3 OH2 OT -0.834 15.9994 0 + 5277 WT1 1510 TIP3 H1 HT 0.417 1.008 0 + 5278 WT1 1510 TIP3 H2 HT 0.417 1.008 0 + 5279 WT1 1511 TIP3 OH2 OT -0.834 15.9994 0 + 5280 WT1 1511 TIP3 H1 HT 0.417 1.008 0 + 5281 WT1 1511 TIP3 H2 HT 0.417 1.008 0 + 5282 WT1 1512 TIP3 OH2 OT -0.834 15.9994 0 + 5283 WT1 1512 TIP3 H1 HT 0.417 1.008 0 + 5284 WT1 1512 TIP3 H2 HT 0.417 1.008 0 + 5285 WT1 1513 TIP3 OH2 OT -0.834 15.9994 0 + 5286 WT1 1513 TIP3 H1 HT 0.417 1.008 0 + 5287 WT1 1513 TIP3 H2 HT 0.417 1.008 0 + 5288 WT1 1514 TIP3 OH2 OT -0.834 15.9994 0 + 5289 WT1 1514 TIP3 H1 HT 0.417 1.008 0 + 5290 WT1 1514 TIP3 H2 HT 0.417 1.008 0 + 5291 WT1 1515 TIP3 OH2 OT -0.834 15.9994 0 + 5292 WT1 1515 TIP3 H1 HT 0.417 1.008 0 + 5293 WT1 1515 TIP3 H2 HT 0.417 1.008 0 + 5294 WT1 1516 TIP3 OH2 OT -0.834 15.9994 0 + 5295 WT1 1516 TIP3 H1 HT 0.417 1.008 0 + 5296 WT1 1516 TIP3 H2 HT 0.417 1.008 0 + 5297 WT1 1517 TIP3 OH2 OT -0.834 15.9994 0 + 5298 WT1 1517 TIP3 H1 HT 0.417 1.008 0 + 5299 WT1 1517 TIP3 H2 HT 0.417 1.008 0 + 5300 WT1 1518 TIP3 OH2 OT -0.834 15.9994 0 + 5301 WT1 1518 TIP3 H1 HT 0.417 1.008 0 + 5302 WT1 1518 TIP3 H2 HT 0.417 1.008 0 + 5303 WT1 1519 TIP3 OH2 OT -0.834 15.9994 0 + 5304 WT1 1519 TIP3 H1 HT 0.417 1.008 0 + 5305 WT1 1519 TIP3 H2 HT 0.417 1.008 0 + 5306 WT1 1520 TIP3 OH2 OT -0.834 15.9994 0 + 5307 WT1 1520 TIP3 H1 HT 0.417 1.008 0 + 5308 WT1 1520 TIP3 H2 HT 0.417 1.008 0 + 5309 WT1 1521 TIP3 OH2 OT -0.834 15.9994 0 + 5310 WT1 1521 TIP3 H1 HT 0.417 1.008 0 + 5311 WT1 1521 TIP3 H2 HT 0.417 1.008 0 + 5312 WT1 1522 TIP3 OH2 OT -0.834 15.9994 0 + 5313 WT1 1522 TIP3 H1 HT 0.417 1.008 0 + 5314 WT1 1522 TIP3 H2 HT 0.417 1.008 0 + 5315 WT1 1523 TIP3 OH2 OT -0.834 15.9994 0 + 5316 WT1 1523 TIP3 H1 HT 0.417 1.008 0 + 5317 WT1 1523 TIP3 H2 HT 0.417 1.008 0 + 5318 WT1 1524 TIP3 OH2 OT -0.834 15.9994 0 + 5319 WT1 1524 TIP3 H1 HT 0.417 1.008 0 + 5320 WT1 1524 TIP3 H2 HT 0.417 1.008 0 + 5321 WT1 1525 TIP3 OH2 OT -0.834 15.9994 0 + 5322 WT1 1525 TIP3 H1 HT 0.417 1.008 0 + 5323 WT1 1525 TIP3 H2 HT 0.417 1.008 0 + 5324 WT1 1526 TIP3 OH2 OT -0.834 15.9994 0 + 5325 WT1 1526 TIP3 H1 HT 0.417 1.008 0 + 5326 WT1 1526 TIP3 H2 HT 0.417 1.008 0 + 5327 WT1 1527 TIP3 OH2 OT -0.834 15.9994 0 + 5328 WT1 1527 TIP3 H1 HT 0.417 1.008 0 + 5329 WT1 1527 TIP3 H2 HT 0.417 1.008 0 + 5330 WT1 1528 TIP3 OH2 OT -0.834 15.9994 0 + 5331 WT1 1528 TIP3 H1 HT 0.417 1.008 0 + 5332 WT1 1528 TIP3 H2 HT 0.417 1.008 0 + 5333 WT1 1529 TIP3 OH2 OT -0.834 15.9994 0 + 5334 WT1 1529 TIP3 H1 HT 0.417 1.008 0 + 5335 WT1 1529 TIP3 H2 HT 0.417 1.008 0 + 5336 WT1 1530 TIP3 OH2 OT -0.834 15.9994 0 + 5337 WT1 1530 TIP3 H1 HT 0.417 1.008 0 + 5338 WT1 1530 TIP3 H2 HT 0.417 1.008 0 + 5339 WT1 1531 TIP3 OH2 OT -0.834 15.9994 0 + 5340 WT1 1531 TIP3 H1 HT 0.417 1.008 0 + 5341 WT1 1531 TIP3 H2 HT 0.417 1.008 0 + 5342 WT1 1532 TIP3 OH2 OT -0.834 15.9994 0 + 5343 WT1 1532 TIP3 H1 HT 0.417 1.008 0 + 5344 WT1 1532 TIP3 H2 HT 0.417 1.008 0 + 5345 WT1 1533 TIP3 OH2 OT -0.834 15.9994 0 + 5346 WT1 1533 TIP3 H1 HT 0.417 1.008 0 + 5347 WT1 1533 TIP3 H2 HT 0.417 1.008 0 + 5348 WT1 1534 TIP3 OH2 OT -0.834 15.9994 0 + 5349 WT1 1534 TIP3 H1 HT 0.417 1.008 0 + 5350 WT1 1534 TIP3 H2 HT 0.417 1.008 0 + 5351 WT1 1536 TIP3 OH2 OT -0.834 15.9994 0 + 5352 WT1 1536 TIP3 H1 HT 0.417 1.008 0 + 5353 WT1 1536 TIP3 H2 HT 0.417 1.008 0 + 5354 WT1 1537 TIP3 OH2 OT -0.834 15.9994 0 + 5355 WT1 1537 TIP3 H1 HT 0.417 1.008 0 + 5356 WT1 1537 TIP3 H2 HT 0.417 1.008 0 + 5357 WT1 1538 TIP3 OH2 OT -0.834 15.9994 0 + 5358 WT1 1538 TIP3 H1 HT 0.417 1.008 0 + 5359 WT1 1538 TIP3 H2 HT 0.417 1.008 0 + 5360 WT1 1539 TIP3 OH2 OT -0.834 15.9994 0 + 5361 WT1 1539 TIP3 H1 HT 0.417 1.008 0 + 5362 WT1 1539 TIP3 H2 HT 0.417 1.008 0 + 5363 WT1 1540 TIP3 OH2 OT -0.834 15.9994 0 + 5364 WT1 1540 TIP3 H1 HT 0.417 1.008 0 + 5365 WT1 1540 TIP3 H2 HT 0.417 1.008 0 + 5366 WT1 1541 TIP3 OH2 OT -0.834 15.9994 0 + 5367 WT1 1541 TIP3 H1 HT 0.417 1.008 0 + 5368 WT1 1541 TIP3 H2 HT 0.417 1.008 0 + 5369 WT1 1542 TIP3 OH2 OT -0.834 15.9994 0 + 5370 WT1 1542 TIP3 H1 HT 0.417 1.008 0 + 5371 WT1 1542 TIP3 H2 HT 0.417 1.008 0 + 5372 WT1 1544 TIP3 OH2 OT -0.834 15.9994 0 + 5373 WT1 1544 TIP3 H1 HT 0.417 1.008 0 + 5374 WT1 1544 TIP3 H2 HT 0.417 1.008 0 + 5375 WT1 1545 TIP3 OH2 OT -0.834 15.9994 0 + 5376 WT1 1545 TIP3 H1 HT 0.417 1.008 0 + 5377 WT1 1545 TIP3 H2 HT 0.417 1.008 0 + 5378 WT1 1546 TIP3 OH2 OT -0.834 15.9994 0 + 5379 WT1 1546 TIP3 H1 HT 0.417 1.008 0 + 5380 WT1 1546 TIP3 H2 HT 0.417 1.008 0 + 5381 WT1 1547 TIP3 OH2 OT -0.834 15.9994 0 + 5382 WT1 1547 TIP3 H1 HT 0.417 1.008 0 + 5383 WT1 1547 TIP3 H2 HT 0.417 1.008 0 + 5384 WT1 1548 TIP3 OH2 OT -0.834 15.9994 0 + 5385 WT1 1548 TIP3 H1 HT 0.417 1.008 0 + 5386 WT1 1548 TIP3 H2 HT 0.417 1.008 0 + 5387 WT1 1549 TIP3 OH2 OT -0.834 15.9994 0 + 5388 WT1 1549 TIP3 H1 HT 0.417 1.008 0 + 5389 WT1 1549 TIP3 H2 HT 0.417 1.008 0 + 5390 WT1 1550 TIP3 OH2 OT -0.834 15.9994 0 + 5391 WT1 1550 TIP3 H1 HT 0.417 1.008 0 + 5392 WT1 1550 TIP3 H2 HT 0.417 1.008 0 + 5393 WT1 1551 TIP3 OH2 OT -0.834 15.9994 0 + 5394 WT1 1551 TIP3 H1 HT 0.417 1.008 0 + 5395 WT1 1551 TIP3 H2 HT 0.417 1.008 0 + 5396 WT1 1552 TIP3 OH2 OT -0.834 15.9994 0 + 5397 WT1 1552 TIP3 H1 HT 0.417 1.008 0 + 5398 WT1 1552 TIP3 H2 HT 0.417 1.008 0 + 5399 WT1 1553 TIP3 OH2 OT -0.834 15.9994 0 + 5400 WT1 1553 TIP3 H1 HT 0.417 1.008 0 + 5401 WT1 1553 TIP3 H2 HT 0.417 1.008 0 + 5402 WT1 1554 TIP3 OH2 OT -0.834 15.9994 0 + 5403 WT1 1554 TIP3 H1 HT 0.417 1.008 0 + 5404 WT1 1554 TIP3 H2 HT 0.417 1.008 0 + 5405 WT1 1555 TIP3 OH2 OT -0.834 15.9994 0 + 5406 WT1 1555 TIP3 H1 HT 0.417 1.008 0 + 5407 WT1 1555 TIP3 H2 HT 0.417 1.008 0 + 5408 WT1 1556 TIP3 OH2 OT -0.834 15.9994 0 + 5409 WT1 1556 TIP3 H1 HT 0.417 1.008 0 + 5410 WT1 1556 TIP3 H2 HT 0.417 1.008 0 + 5411 WT1 1557 TIP3 OH2 OT -0.834 15.9994 0 + 5412 WT1 1557 TIP3 H1 HT 0.417 1.008 0 + 5413 WT1 1557 TIP3 H2 HT 0.417 1.008 0 + 5414 WT1 1558 TIP3 OH2 OT -0.834 15.9994 0 + 5415 WT1 1558 TIP3 H1 HT 0.417 1.008 0 + 5416 WT1 1558 TIP3 H2 HT 0.417 1.008 0 + 5417 WT1 1559 TIP3 OH2 OT -0.834 15.9994 0 + 5418 WT1 1559 TIP3 H1 HT 0.417 1.008 0 + 5419 WT1 1559 TIP3 H2 HT 0.417 1.008 0 + 5420 WT1 1560 TIP3 OH2 OT -0.834 15.9994 0 + 5421 WT1 1560 TIP3 H1 HT 0.417 1.008 0 + 5422 WT1 1560 TIP3 H2 HT 0.417 1.008 0 + 5423 WT1 1561 TIP3 OH2 OT -0.834 15.9994 0 + 5424 WT1 1561 TIP3 H1 HT 0.417 1.008 0 + 5425 WT1 1561 TIP3 H2 HT 0.417 1.008 0 + 5426 WT1 1562 TIP3 OH2 OT -0.834 15.9994 0 + 5427 WT1 1562 TIP3 H1 HT 0.417 1.008 0 + 5428 WT1 1562 TIP3 H2 HT 0.417 1.008 0 + 5429 WT1 1563 TIP3 OH2 OT -0.834 15.9994 0 + 5430 WT1 1563 TIP3 H1 HT 0.417 1.008 0 + 5431 WT1 1563 TIP3 H2 HT 0.417 1.008 0 + 5432 WT1 1564 TIP3 OH2 OT -0.834 15.9994 0 + 5433 WT1 1564 TIP3 H1 HT 0.417 1.008 0 + 5434 WT1 1564 TIP3 H2 HT 0.417 1.008 0 + 5435 WT1 1565 TIP3 OH2 OT -0.834 15.9994 0 + 5436 WT1 1565 TIP3 H1 HT 0.417 1.008 0 + 5437 WT1 1565 TIP3 H2 HT 0.417 1.008 0 + 5438 WT1 1566 TIP3 OH2 OT -0.834 15.9994 0 + 5439 WT1 1566 TIP3 H1 HT 0.417 1.008 0 + 5440 WT1 1566 TIP3 H2 HT 0.417 1.008 0 + 5441 WT1 1567 TIP3 OH2 OT -0.834 15.9994 0 + 5442 WT1 1567 TIP3 H1 HT 0.417 1.008 0 + 5443 WT1 1567 TIP3 H2 HT 0.417 1.008 0 + 5444 WT1 1568 TIP3 OH2 OT -0.834 15.9994 0 + 5445 WT1 1568 TIP3 H1 HT 0.417 1.008 0 + 5446 WT1 1568 TIP3 H2 HT 0.417 1.008 0 + 5447 WT1 1569 TIP3 OH2 OT -0.834 15.9994 0 + 5448 WT1 1569 TIP3 H1 HT 0.417 1.008 0 + 5449 WT1 1569 TIP3 H2 HT 0.417 1.008 0 + 5450 WT1 1570 TIP3 OH2 OT -0.834 15.9994 0 + 5451 WT1 1570 TIP3 H1 HT 0.417 1.008 0 + 5452 WT1 1570 TIP3 H2 HT 0.417 1.008 0 + 5453 WT1 1571 TIP3 OH2 OT -0.834 15.9994 0 + 5454 WT1 1571 TIP3 H1 HT 0.417 1.008 0 + 5455 WT1 1571 TIP3 H2 HT 0.417 1.008 0 + 5456 WT1 1572 TIP3 OH2 OT -0.834 15.9994 0 + 5457 WT1 1572 TIP3 H1 HT 0.417 1.008 0 + 5458 WT1 1572 TIP3 H2 HT 0.417 1.008 0 + 5459 WT1 1574 TIP3 OH2 OT -0.834 15.9994 0 + 5460 WT1 1574 TIP3 H1 HT 0.417 1.008 0 + 5461 WT1 1574 TIP3 H2 HT 0.417 1.008 0 + 5462 WT1 1575 TIP3 OH2 OT -0.834 15.9994 0 + 5463 WT1 1575 TIP3 H1 HT 0.417 1.008 0 + 5464 WT1 1575 TIP3 H2 HT 0.417 1.008 0 + 5465 WT1 1576 TIP3 OH2 OT -0.834 15.9994 0 + 5466 WT1 1576 TIP3 H1 HT 0.417 1.008 0 + 5467 WT1 1576 TIP3 H2 HT 0.417 1.008 0 + 5468 WT1 1577 TIP3 OH2 OT -0.834 15.9994 0 + 5469 WT1 1577 TIP3 H1 HT 0.417 1.008 0 + 5470 WT1 1577 TIP3 H2 HT 0.417 1.008 0 + 5471 WT1 1578 TIP3 OH2 OT -0.834 15.9994 0 + 5472 WT1 1578 TIP3 H1 HT 0.417 1.008 0 + 5473 WT1 1578 TIP3 H2 HT 0.417 1.008 0 + 5474 WT1 1579 TIP3 OH2 OT -0.834 15.9994 0 + 5475 WT1 1579 TIP3 H1 HT 0.417 1.008 0 + 5476 WT1 1579 TIP3 H2 HT 0.417 1.008 0 + 5477 WT1 1580 TIP3 OH2 OT -0.834 15.9994 0 + 5478 WT1 1580 TIP3 H1 HT 0.417 1.008 0 + 5479 WT1 1580 TIP3 H2 HT 0.417 1.008 0 + 5480 WT1 1581 TIP3 OH2 OT -0.834 15.9994 0 + 5481 WT1 1581 TIP3 H1 HT 0.417 1.008 0 + 5482 WT1 1581 TIP3 H2 HT 0.417 1.008 0 + 5483 WT1 1582 TIP3 OH2 OT -0.834 15.9994 0 + 5484 WT1 1582 TIP3 H1 HT 0.417 1.008 0 + 5485 WT1 1582 TIP3 H2 HT 0.417 1.008 0 + 5486 WT1 1583 TIP3 OH2 OT -0.834 15.9994 0 + 5487 WT1 1583 TIP3 H1 HT 0.417 1.008 0 + 5488 WT1 1583 TIP3 H2 HT 0.417 1.008 0 + 5489 WT1 1584 TIP3 OH2 OT -0.834 15.9994 0 + 5490 WT1 1584 TIP3 H1 HT 0.417 1.008 0 + 5491 WT1 1584 TIP3 H2 HT 0.417 1.008 0 + 5492 WT1 1585 TIP3 OH2 OT -0.834 15.9994 0 + 5493 WT1 1585 TIP3 H1 HT 0.417 1.008 0 + 5494 WT1 1585 TIP3 H2 HT 0.417 1.008 0 + 5495 WT1 1586 TIP3 OH2 OT -0.834 15.9994 0 + 5496 WT1 1586 TIP3 H1 HT 0.417 1.008 0 + 5497 WT1 1586 TIP3 H2 HT 0.417 1.008 0 + 5498 WT1 1587 TIP3 OH2 OT -0.834 15.9994 0 + 5499 WT1 1587 TIP3 H1 HT 0.417 1.008 0 + 5500 WT1 1587 TIP3 H2 HT 0.417 1.008 0 + 5501 WT1 1588 TIP3 OH2 OT -0.834 15.9994 0 + 5502 WT1 1588 TIP3 H1 HT 0.417 1.008 0 + 5503 WT1 1588 TIP3 H2 HT 0.417 1.008 0 + 5504 WT1 1589 TIP3 OH2 OT -0.834 15.9994 0 + 5505 WT1 1589 TIP3 H1 HT 0.417 1.008 0 + 5506 WT1 1589 TIP3 H2 HT 0.417 1.008 0 + 5507 WT1 1590 TIP3 OH2 OT -0.834 15.9994 0 + 5508 WT1 1590 TIP3 H1 HT 0.417 1.008 0 + 5509 WT1 1590 TIP3 H2 HT 0.417 1.008 0 + 5510 WT1 1591 TIP3 OH2 OT -0.834 15.9994 0 + 5511 WT1 1591 TIP3 H1 HT 0.417 1.008 0 + 5512 WT1 1591 TIP3 H2 HT 0.417 1.008 0 + 5513 WT1 1592 TIP3 OH2 OT -0.834 15.9994 0 + 5514 WT1 1592 TIP3 H1 HT 0.417 1.008 0 + 5515 WT1 1592 TIP3 H2 HT 0.417 1.008 0 + 5516 WT1 1593 TIP3 OH2 OT -0.834 15.9994 0 + 5517 WT1 1593 TIP3 H1 HT 0.417 1.008 0 + 5518 WT1 1593 TIP3 H2 HT 0.417 1.008 0 + 5519 WT1 1594 TIP3 OH2 OT -0.834 15.9994 0 + 5520 WT1 1594 TIP3 H1 HT 0.417 1.008 0 + 5521 WT1 1594 TIP3 H2 HT 0.417 1.008 0 + 5522 WT1 1595 TIP3 OH2 OT -0.834 15.9994 0 + 5523 WT1 1595 TIP3 H1 HT 0.417 1.008 0 + 5524 WT1 1595 TIP3 H2 HT 0.417 1.008 0 + 5525 WT1 1596 TIP3 OH2 OT -0.834 15.9994 0 + 5526 WT1 1596 TIP3 H1 HT 0.417 1.008 0 + 5527 WT1 1596 TIP3 H2 HT 0.417 1.008 0 + 5528 WT1 1597 TIP3 OH2 OT -0.834 15.9994 0 + 5529 WT1 1597 TIP3 H1 HT 0.417 1.008 0 + 5530 WT1 1597 TIP3 H2 HT 0.417 1.008 0 + 5531 WT1 1598 TIP3 OH2 OT -0.834 15.9994 0 + 5532 WT1 1598 TIP3 H1 HT 0.417 1.008 0 + 5533 WT1 1598 TIP3 H2 HT 0.417 1.008 0 + 5534 WT1 1599 TIP3 OH2 OT -0.834 15.9994 0 + 5535 WT1 1599 TIP3 H1 HT 0.417 1.008 0 + 5536 WT1 1599 TIP3 H2 HT 0.417 1.008 0 + 5537 WT1 1600 TIP3 OH2 OT -0.834 15.9994 0 + 5538 WT1 1600 TIP3 H1 HT 0.417 1.008 0 + 5539 WT1 1600 TIP3 H2 HT 0.417 1.008 0 + 5540 WT1 1601 TIP3 OH2 OT -0.834 15.9994 0 + 5541 WT1 1601 TIP3 H1 HT 0.417 1.008 0 + 5542 WT1 1601 TIP3 H2 HT 0.417 1.008 0 + 5543 WT1 1602 TIP3 OH2 OT -0.834 15.9994 0 + 5544 WT1 1602 TIP3 H1 HT 0.417 1.008 0 + 5545 WT1 1602 TIP3 H2 HT 0.417 1.008 0 + 5546 WT1 1603 TIP3 OH2 OT -0.834 15.9994 0 + 5547 WT1 1603 TIP3 H1 HT 0.417 1.008 0 + 5548 WT1 1603 TIP3 H2 HT 0.417 1.008 0 + 5549 WT1 1604 TIP3 OH2 OT -0.834 15.9994 0 + 5550 WT1 1604 TIP3 H1 HT 0.417 1.008 0 + 5551 WT1 1604 TIP3 H2 HT 0.417 1.008 0 + 5552 WT1 1605 TIP3 OH2 OT -0.834 15.9994 0 + 5553 WT1 1605 TIP3 H1 HT 0.417 1.008 0 + 5554 WT1 1605 TIP3 H2 HT 0.417 1.008 0 + 5555 WT1 1606 TIP3 OH2 OT -0.834 15.9994 0 + 5556 WT1 1606 TIP3 H1 HT 0.417 1.008 0 + 5557 WT1 1606 TIP3 H2 HT 0.417 1.008 0 + 5558 WT1 1607 TIP3 OH2 OT -0.834 15.9994 0 + 5559 WT1 1607 TIP3 H1 HT 0.417 1.008 0 + 5560 WT1 1607 TIP3 H2 HT 0.417 1.008 0 + 5561 WT1 1608 TIP3 OH2 OT -0.834 15.9994 0 + 5562 WT1 1608 TIP3 H1 HT 0.417 1.008 0 + 5563 WT1 1608 TIP3 H2 HT 0.417 1.008 0 + 5564 WT1 1609 TIP3 OH2 OT -0.834 15.9994 0 + 5565 WT1 1609 TIP3 H1 HT 0.417 1.008 0 + 5566 WT1 1609 TIP3 H2 HT 0.417 1.008 0 + 5567 WT1 1610 TIP3 OH2 OT -0.834 15.9994 0 + 5568 WT1 1610 TIP3 H1 HT 0.417 1.008 0 + 5569 WT1 1610 TIP3 H2 HT 0.417 1.008 0 + 5570 WT1 1611 TIP3 OH2 OT -0.834 15.9994 0 + 5571 WT1 1611 TIP3 H1 HT 0.417 1.008 0 + 5572 WT1 1611 TIP3 H2 HT 0.417 1.008 0 + 5573 WT1 1612 TIP3 OH2 OT -0.834 15.9994 0 + 5574 WT1 1612 TIP3 H1 HT 0.417 1.008 0 + 5575 WT1 1612 TIP3 H2 HT 0.417 1.008 0 + 5576 WT1 1613 TIP3 OH2 OT -0.834 15.9994 0 + 5577 WT1 1613 TIP3 H1 HT 0.417 1.008 0 + 5578 WT1 1613 TIP3 H2 HT 0.417 1.008 0 + 5579 WT1 1614 TIP3 OH2 OT -0.834 15.9994 0 + 5580 WT1 1614 TIP3 H1 HT 0.417 1.008 0 + 5581 WT1 1614 TIP3 H2 HT 0.417 1.008 0 + 5582 WT1 1615 TIP3 OH2 OT -0.834 15.9994 0 + 5583 WT1 1615 TIP3 H1 HT 0.417 1.008 0 + 5584 WT1 1615 TIP3 H2 HT 0.417 1.008 0 + 5585 WT1 1616 TIP3 OH2 OT -0.834 15.9994 0 + 5586 WT1 1616 TIP3 H1 HT 0.417 1.008 0 + 5587 WT1 1616 TIP3 H2 HT 0.417 1.008 0 + 5588 WT1 1617 TIP3 OH2 OT -0.834 15.9994 0 + 5589 WT1 1617 TIP3 H1 HT 0.417 1.008 0 + 5590 WT1 1617 TIP3 H2 HT 0.417 1.008 0 + 5591 WT1 1618 TIP3 OH2 OT -0.834 15.9994 0 + 5592 WT1 1618 TIP3 H1 HT 0.417 1.008 0 + 5593 WT1 1618 TIP3 H2 HT 0.417 1.008 0 + 5594 WT1 1619 TIP3 OH2 OT -0.834 15.9994 0 + 5595 WT1 1619 TIP3 H1 HT 0.417 1.008 0 + 5596 WT1 1619 TIP3 H2 HT 0.417 1.008 0 + 5597 WT1 1620 TIP3 OH2 OT -0.834 15.9994 0 + 5598 WT1 1620 TIP3 H1 HT 0.417 1.008 0 + 5599 WT1 1620 TIP3 H2 HT 0.417 1.008 0 + 5600 WT1 1621 TIP3 OH2 OT -0.834 15.9994 0 + 5601 WT1 1621 TIP3 H1 HT 0.417 1.008 0 + 5602 WT1 1621 TIP3 H2 HT 0.417 1.008 0 + 5603 WT1 1622 TIP3 OH2 OT -0.834 15.9994 0 + 5604 WT1 1622 TIP3 H1 HT 0.417 1.008 0 + 5605 WT1 1622 TIP3 H2 HT 0.417 1.008 0 + 5606 WT1 1623 TIP3 OH2 OT -0.834 15.9994 0 + 5607 WT1 1623 TIP3 H1 HT 0.417 1.008 0 + 5608 WT1 1623 TIP3 H2 HT 0.417 1.008 0 + 5609 WT1 1624 TIP3 OH2 OT -0.834 15.9994 0 + 5610 WT1 1624 TIP3 H1 HT 0.417 1.008 0 + 5611 WT1 1624 TIP3 H2 HT 0.417 1.008 0 + 5612 WT1 1625 TIP3 OH2 OT -0.834 15.9994 0 + 5613 WT1 1625 TIP3 H1 HT 0.417 1.008 0 + 5614 WT1 1625 TIP3 H2 HT 0.417 1.008 0 + 5615 WT1 1626 TIP3 OH2 OT -0.834 15.9994 0 + 5616 WT1 1626 TIP3 H1 HT 0.417 1.008 0 + 5617 WT1 1626 TIP3 H2 HT 0.417 1.008 0 + 5618 WT1 1627 TIP3 OH2 OT -0.834 15.9994 0 + 5619 WT1 1627 TIP3 H1 HT 0.417 1.008 0 + 5620 WT1 1627 TIP3 H2 HT 0.417 1.008 0 + 5621 WT1 1628 TIP3 OH2 OT -0.834 15.9994 0 + 5622 WT1 1628 TIP3 H1 HT 0.417 1.008 0 + 5623 WT1 1628 TIP3 H2 HT 0.417 1.008 0 + 5624 WT1 1629 TIP3 OH2 OT -0.834 15.9994 0 + 5625 WT1 1629 TIP3 H1 HT 0.417 1.008 0 + 5626 WT1 1629 TIP3 H2 HT 0.417 1.008 0 + 5627 WT1 1630 TIP3 OH2 OT -0.834 15.9994 0 + 5628 WT1 1630 TIP3 H1 HT 0.417 1.008 0 + 5629 WT1 1630 TIP3 H2 HT 0.417 1.008 0 + 5630 WT1 1632 TIP3 OH2 OT -0.834 15.9994 0 + 5631 WT1 1632 TIP3 H1 HT 0.417 1.008 0 + 5632 WT1 1632 TIP3 H2 HT 0.417 1.008 0 + 5633 WT1 1633 TIP3 OH2 OT -0.834 15.9994 0 + 5634 WT1 1633 TIP3 H1 HT 0.417 1.008 0 + 5635 WT1 1633 TIP3 H2 HT 0.417 1.008 0 + 5636 WT1 1634 TIP3 OH2 OT -0.834 15.9994 0 + 5637 WT1 1634 TIP3 H1 HT 0.417 1.008 0 + 5638 WT1 1634 TIP3 H2 HT 0.417 1.008 0 + 5639 WT1 1635 TIP3 OH2 OT -0.834 15.9994 0 + 5640 WT1 1635 TIP3 H1 HT 0.417 1.008 0 + 5641 WT1 1635 TIP3 H2 HT 0.417 1.008 0 + 5642 WT1 1636 TIP3 OH2 OT -0.834 15.9994 0 + 5643 WT1 1636 TIP3 H1 HT 0.417 1.008 0 + 5644 WT1 1636 TIP3 H2 HT 0.417 1.008 0 + 5645 WT1 1637 TIP3 OH2 OT -0.834 15.9994 0 + 5646 WT1 1637 TIP3 H1 HT 0.417 1.008 0 + 5647 WT1 1637 TIP3 H2 HT 0.417 1.008 0 + 5648 WT1 1638 TIP3 OH2 OT -0.834 15.9994 0 + 5649 WT1 1638 TIP3 H1 HT 0.417 1.008 0 + 5650 WT1 1638 TIP3 H2 HT 0.417 1.008 0 + 5651 WT1 1639 TIP3 OH2 OT -0.834 15.9994 0 + 5652 WT1 1639 TIP3 H1 HT 0.417 1.008 0 + 5653 WT1 1639 TIP3 H2 HT 0.417 1.008 0 + 5654 WT1 1640 TIP3 OH2 OT -0.834 15.9994 0 + 5655 WT1 1640 TIP3 H1 HT 0.417 1.008 0 + 5656 WT1 1640 TIP3 H2 HT 0.417 1.008 0 + 5657 WT1 1641 TIP3 OH2 OT -0.834 15.9994 0 + 5658 WT1 1641 TIP3 H1 HT 0.417 1.008 0 + 5659 WT1 1641 TIP3 H2 HT 0.417 1.008 0 + 5660 WT1 1642 TIP3 OH2 OT -0.834 15.9994 0 + 5661 WT1 1642 TIP3 H1 HT 0.417 1.008 0 + 5662 WT1 1642 TIP3 H2 HT 0.417 1.008 0 + 5663 WT1 1643 TIP3 OH2 OT -0.834 15.9994 0 + 5664 WT1 1643 TIP3 H1 HT 0.417 1.008 0 + 5665 WT1 1643 TIP3 H2 HT 0.417 1.008 0 + 5666 WT1 1644 TIP3 OH2 OT -0.834 15.9994 0 + 5667 WT1 1644 TIP3 H1 HT 0.417 1.008 0 + 5668 WT1 1644 TIP3 H2 HT 0.417 1.008 0 + 5669 WT1 1645 TIP3 OH2 OT -0.834 15.9994 0 + 5670 WT1 1645 TIP3 H1 HT 0.417 1.008 0 + 5671 WT1 1645 TIP3 H2 HT 0.417 1.008 0 + 5672 WT1 1646 TIP3 OH2 OT -0.834 15.9994 0 + 5673 WT1 1646 TIP3 H1 HT 0.417 1.008 0 + 5674 WT1 1646 TIP3 H2 HT 0.417 1.008 0 + 5675 WT1 1647 TIP3 OH2 OT -0.834 15.9994 0 + 5676 WT1 1647 TIP3 H1 HT 0.417 1.008 0 + 5677 WT1 1647 TIP3 H2 HT 0.417 1.008 0 + 5678 WT1 1648 TIP3 OH2 OT -0.834 15.9994 0 + 5679 WT1 1648 TIP3 H1 HT 0.417 1.008 0 + 5680 WT1 1648 TIP3 H2 HT 0.417 1.008 0 + 5681 WT1 1649 TIP3 OH2 OT -0.834 15.9994 0 + 5682 WT1 1649 TIP3 H1 HT 0.417 1.008 0 + 5683 WT1 1649 TIP3 H2 HT 0.417 1.008 0 + 5684 WT1 1651 TIP3 OH2 OT -0.834 15.9994 0 + 5685 WT1 1651 TIP3 H1 HT 0.417 1.008 0 + 5686 WT1 1651 TIP3 H2 HT 0.417 1.008 0 + 5687 WT1 1652 TIP3 OH2 OT -0.834 15.9994 0 + 5688 WT1 1652 TIP3 H1 HT 0.417 1.008 0 + 5689 WT1 1652 TIP3 H2 HT 0.417 1.008 0 + 5690 WT1 1653 TIP3 OH2 OT -0.834 15.9994 0 + 5691 WT1 1653 TIP3 H1 HT 0.417 1.008 0 + 5692 WT1 1653 TIP3 H2 HT 0.417 1.008 0 + 5693 WT1 1654 TIP3 OH2 OT -0.834 15.9994 0 + 5694 WT1 1654 TIP3 H1 HT 0.417 1.008 0 + 5695 WT1 1654 TIP3 H2 HT 0.417 1.008 0 + 5696 WT1 1655 TIP3 OH2 OT -0.834 15.9994 0 + 5697 WT1 1655 TIP3 H1 HT 0.417 1.008 0 + 5698 WT1 1655 TIP3 H2 HT 0.417 1.008 0 + 5699 WT1 1656 TIP3 OH2 OT -0.834 15.9994 0 + 5700 WT1 1656 TIP3 H1 HT 0.417 1.008 0 + 5701 WT1 1656 TIP3 H2 HT 0.417 1.008 0 + 5702 WT1 1657 TIP3 OH2 OT -0.834 15.9994 0 + 5703 WT1 1657 TIP3 H1 HT 0.417 1.008 0 + 5704 WT1 1657 TIP3 H2 HT 0.417 1.008 0 + 5705 WT1 1658 TIP3 OH2 OT -0.834 15.9994 0 + 5706 WT1 1658 TIP3 H1 HT 0.417 1.008 0 + 5707 WT1 1658 TIP3 H2 HT 0.417 1.008 0 + 5708 WT1 1659 TIP3 OH2 OT -0.834 15.9994 0 + 5709 WT1 1659 TIP3 H1 HT 0.417 1.008 0 + 5710 WT1 1659 TIP3 H2 HT 0.417 1.008 0 + 5711 WT1 1660 TIP3 OH2 OT -0.834 15.9994 0 + 5712 WT1 1660 TIP3 H1 HT 0.417 1.008 0 + 5713 WT1 1660 TIP3 H2 HT 0.417 1.008 0 + 5714 WT1 1661 TIP3 OH2 OT -0.834 15.9994 0 + 5715 WT1 1661 TIP3 H1 HT 0.417 1.008 0 + 5716 WT1 1661 TIP3 H2 HT 0.417 1.008 0 + 5717 WT1 1663 TIP3 OH2 OT -0.834 15.9994 0 + 5718 WT1 1663 TIP3 H1 HT 0.417 1.008 0 + 5719 WT1 1663 TIP3 H2 HT 0.417 1.008 0 + 5720 WT1 1664 TIP3 OH2 OT -0.834 15.9994 0 + 5721 WT1 1664 TIP3 H1 HT 0.417 1.008 0 + 5722 WT1 1664 TIP3 H2 HT 0.417 1.008 0 + 5723 WT1 1665 TIP3 OH2 OT -0.834 15.9994 0 + 5724 WT1 1665 TIP3 H1 HT 0.417 1.008 0 + 5725 WT1 1665 TIP3 H2 HT 0.417 1.008 0 + 5726 WT1 1666 TIP3 OH2 OT -0.834 15.9994 0 + 5727 WT1 1666 TIP3 H1 HT 0.417 1.008 0 + 5728 WT1 1666 TIP3 H2 HT 0.417 1.008 0 + 5729 WT1 1667 TIP3 OH2 OT -0.834 15.9994 0 + 5730 WT1 1667 TIP3 H1 HT 0.417 1.008 0 + 5731 WT1 1667 TIP3 H2 HT 0.417 1.008 0 + 5732 WT1 1668 TIP3 OH2 OT -0.834 15.9994 0 + 5733 WT1 1668 TIP3 H1 HT 0.417 1.008 0 + 5734 WT1 1668 TIP3 H2 HT 0.417 1.008 0 + 5735 WT1 1669 TIP3 OH2 OT -0.834 15.9994 0 + 5736 WT1 1669 TIP3 H1 HT 0.417 1.008 0 + 5737 WT1 1669 TIP3 H2 HT 0.417 1.008 0 + 5738 WT1 1670 TIP3 OH2 OT -0.834 15.9994 0 + 5739 WT1 1670 TIP3 H1 HT 0.417 1.008 0 + 5740 WT1 1670 TIP3 H2 HT 0.417 1.008 0 + 5741 WT1 1671 TIP3 OH2 OT -0.834 15.9994 0 + 5742 WT1 1671 TIP3 H1 HT 0.417 1.008 0 + 5743 WT1 1671 TIP3 H2 HT 0.417 1.008 0 + 5744 WT1 1672 TIP3 OH2 OT -0.834 15.9994 0 + 5745 WT1 1672 TIP3 H1 HT 0.417 1.008 0 + 5746 WT1 1672 TIP3 H2 HT 0.417 1.008 0 + 5747 WT1 1673 TIP3 OH2 OT -0.834 15.9994 0 + 5748 WT1 1673 TIP3 H1 HT 0.417 1.008 0 + 5749 WT1 1673 TIP3 H2 HT 0.417 1.008 0 + 5750 WT1 1674 TIP3 OH2 OT -0.834 15.9994 0 + 5751 WT1 1674 TIP3 H1 HT 0.417 1.008 0 + 5752 WT1 1674 TIP3 H2 HT 0.417 1.008 0 + 5753 WT1 1675 TIP3 OH2 OT -0.834 15.9994 0 + 5754 WT1 1675 TIP3 H1 HT 0.417 1.008 0 + 5755 WT1 1675 TIP3 H2 HT 0.417 1.008 0 + 5756 WT1 1676 TIP3 OH2 OT -0.834 15.9994 0 + 5757 WT1 1676 TIP3 H1 HT 0.417 1.008 0 + 5758 WT1 1676 TIP3 H2 HT 0.417 1.008 0 + 5759 WT1 1677 TIP3 OH2 OT -0.834 15.9994 0 + 5760 WT1 1677 TIP3 H1 HT 0.417 1.008 0 + 5761 WT1 1677 TIP3 H2 HT 0.417 1.008 0 + 5762 WT1 1678 TIP3 OH2 OT -0.834 15.9994 0 + 5763 WT1 1678 TIP3 H1 HT 0.417 1.008 0 + 5764 WT1 1678 TIP3 H2 HT 0.417 1.008 0 + 5765 WT1 1679 TIP3 OH2 OT -0.834 15.9994 0 + 5766 WT1 1679 TIP3 H1 HT 0.417 1.008 0 + 5767 WT1 1679 TIP3 H2 HT 0.417 1.008 0 + 5768 WT1 1680 TIP3 OH2 OT -0.834 15.9994 0 + 5769 WT1 1680 TIP3 H1 HT 0.417 1.008 0 + 5770 WT1 1680 TIP3 H2 HT 0.417 1.008 0 + 5771 WT1 1681 TIP3 OH2 OT -0.834 15.9994 0 + 5772 WT1 1681 TIP3 H1 HT 0.417 1.008 0 + 5773 WT1 1681 TIP3 H2 HT 0.417 1.008 0 + 5774 WT1 1682 TIP3 OH2 OT -0.834 15.9994 0 + 5775 WT1 1682 TIP3 H1 HT 0.417 1.008 0 + 5776 WT1 1682 TIP3 H2 HT 0.417 1.008 0 + 5777 WT1 1683 TIP3 OH2 OT -0.834 15.9994 0 + 5778 WT1 1683 TIP3 H1 HT 0.417 1.008 0 + 5779 WT1 1683 TIP3 H2 HT 0.417 1.008 0 + 5780 WT1 1684 TIP3 OH2 OT -0.834 15.9994 0 + 5781 WT1 1684 TIP3 H1 HT 0.417 1.008 0 + 5782 WT1 1684 TIP3 H2 HT 0.417 1.008 0 + 5783 WT1 1685 TIP3 OH2 OT -0.834 15.9994 0 + 5784 WT1 1685 TIP3 H1 HT 0.417 1.008 0 + 5785 WT1 1685 TIP3 H2 HT 0.417 1.008 0 + 5786 WT1 1686 TIP3 OH2 OT -0.834 15.9994 0 + 5787 WT1 1686 TIP3 H1 HT 0.417 1.008 0 + 5788 WT1 1686 TIP3 H2 HT 0.417 1.008 0 + 5789 WT1 1687 TIP3 OH2 OT -0.834 15.9994 0 + 5790 WT1 1687 TIP3 H1 HT 0.417 1.008 0 + 5791 WT1 1687 TIP3 H2 HT 0.417 1.008 0 + 5792 WT1 1689 TIP3 OH2 OT -0.834 15.9994 0 + 5793 WT1 1689 TIP3 H1 HT 0.417 1.008 0 + 5794 WT1 1689 TIP3 H2 HT 0.417 1.008 0 + 5795 WT1 1690 TIP3 OH2 OT -0.834 15.9994 0 + 5796 WT1 1690 TIP3 H1 HT 0.417 1.008 0 + 5797 WT1 1690 TIP3 H2 HT 0.417 1.008 0 + 5798 WT1 1691 TIP3 OH2 OT -0.834 15.9994 0 + 5799 WT1 1691 TIP3 H1 HT 0.417 1.008 0 + 5800 WT1 1691 TIP3 H2 HT 0.417 1.008 0 + 5801 WT1 1692 TIP3 OH2 OT -0.834 15.9994 0 + 5802 WT1 1692 TIP3 H1 HT 0.417 1.008 0 + 5803 WT1 1692 TIP3 H2 HT 0.417 1.008 0 + 5804 WT1 1693 TIP3 OH2 OT -0.834 15.9994 0 + 5805 WT1 1693 TIP3 H1 HT 0.417 1.008 0 + 5806 WT1 1693 TIP3 H2 HT 0.417 1.008 0 + 5807 WT1 1694 TIP3 OH2 OT -0.834 15.9994 0 + 5808 WT1 1694 TIP3 H1 HT 0.417 1.008 0 + 5809 WT1 1694 TIP3 H2 HT 0.417 1.008 0 + 5810 WT1 1695 TIP3 OH2 OT -0.834 15.9994 0 + 5811 WT1 1695 TIP3 H1 HT 0.417 1.008 0 + 5812 WT1 1695 TIP3 H2 HT 0.417 1.008 0 + 5813 WT1 1696 TIP3 OH2 OT -0.834 15.9994 0 + 5814 WT1 1696 TIP3 H1 HT 0.417 1.008 0 + 5815 WT1 1696 TIP3 H2 HT 0.417 1.008 0 + 5816 WT1 1697 TIP3 OH2 OT -0.834 15.9994 0 + 5817 WT1 1697 TIP3 H1 HT 0.417 1.008 0 + 5818 WT1 1697 TIP3 H2 HT 0.417 1.008 0 + 5819 WT1 1698 TIP3 OH2 OT -0.834 15.9994 0 + 5820 WT1 1698 TIP3 H1 HT 0.417 1.008 0 + 5821 WT1 1698 TIP3 H2 HT 0.417 1.008 0 + 5822 WT1 1699 TIP3 OH2 OT -0.834 15.9994 0 + 5823 WT1 1699 TIP3 H1 HT 0.417 1.008 0 + 5824 WT1 1699 TIP3 H2 HT 0.417 1.008 0 + 5825 WT1 1700 TIP3 OH2 OT -0.834 15.9994 0 + 5826 WT1 1700 TIP3 H1 HT 0.417 1.008 0 + 5827 WT1 1700 TIP3 H2 HT 0.417 1.008 0 + 5828 WT1 1701 TIP3 OH2 OT -0.834 15.9994 0 + 5829 WT1 1701 TIP3 H1 HT 0.417 1.008 0 + 5830 WT1 1701 TIP3 H2 HT 0.417 1.008 0 + 5831 WT1 1702 TIP3 OH2 OT -0.834 15.9994 0 + 5832 WT1 1702 TIP3 H1 HT 0.417 1.008 0 + 5833 WT1 1702 TIP3 H2 HT 0.417 1.008 0 + 5834 WT1 1703 TIP3 OH2 OT -0.834 15.9994 0 + 5835 WT1 1703 TIP3 H1 HT 0.417 1.008 0 + 5836 WT1 1703 TIP3 H2 HT 0.417 1.008 0 + 5837 WT1 1704 TIP3 OH2 OT -0.834 15.9994 0 + 5838 WT1 1704 TIP3 H1 HT 0.417 1.008 0 + 5839 WT1 1704 TIP3 H2 HT 0.417 1.008 0 + 5840 WT1 1705 TIP3 OH2 OT -0.834 15.9994 0 + 5841 WT1 1705 TIP3 H1 HT 0.417 1.008 0 + 5842 WT1 1705 TIP3 H2 HT 0.417 1.008 0 + 5843 WT1 1706 TIP3 OH2 OT -0.834 15.9994 0 + 5844 WT1 1706 TIP3 H1 HT 0.417 1.008 0 + 5845 WT1 1706 TIP3 H2 HT 0.417 1.008 0 + 5846 WT1 1707 TIP3 OH2 OT -0.834 15.9994 0 + 5847 WT1 1707 TIP3 H1 HT 0.417 1.008 0 + 5848 WT1 1707 TIP3 H2 HT 0.417 1.008 0 + 5849 WT1 1708 TIP3 OH2 OT -0.834 15.9994 0 + 5850 WT1 1708 TIP3 H1 HT 0.417 1.008 0 + 5851 WT1 1708 TIP3 H2 HT 0.417 1.008 0 + 5852 WT1 1709 TIP3 OH2 OT -0.834 15.9994 0 + 5853 WT1 1709 TIP3 H1 HT 0.417 1.008 0 + 5854 WT1 1709 TIP3 H2 HT 0.417 1.008 0 + 5855 WT1 1710 TIP3 OH2 OT -0.834 15.9994 0 + 5856 WT1 1710 TIP3 H1 HT 0.417 1.008 0 + 5857 WT1 1710 TIP3 H2 HT 0.417 1.008 0 + 5858 WT1 1711 TIP3 OH2 OT -0.834 15.9994 0 + 5859 WT1 1711 TIP3 H1 HT 0.417 1.008 0 + 5860 WT1 1711 TIP3 H2 HT 0.417 1.008 0 + 5861 WT1 1713 TIP3 OH2 OT -0.834 15.9994 0 + 5862 WT1 1713 TIP3 H1 HT 0.417 1.008 0 + 5863 WT1 1713 TIP3 H2 HT 0.417 1.008 0 + 5864 WT1 1714 TIP3 OH2 OT -0.834 15.9994 0 + 5865 WT1 1714 TIP3 H1 HT 0.417 1.008 0 + 5866 WT1 1714 TIP3 H2 HT 0.417 1.008 0 + 5867 WT1 1715 TIP3 OH2 OT -0.834 15.9994 0 + 5868 WT1 1715 TIP3 H1 HT 0.417 1.008 0 + 5869 WT1 1715 TIP3 H2 HT 0.417 1.008 0 + 5870 WT1 1716 TIP3 OH2 OT -0.834 15.9994 0 + 5871 WT1 1716 TIP3 H1 HT 0.417 1.008 0 + 5872 WT1 1716 TIP3 H2 HT 0.417 1.008 0 + 5873 WT1 1717 TIP3 OH2 OT -0.834 15.9994 0 + 5874 WT1 1717 TIP3 H1 HT 0.417 1.008 0 + 5875 WT1 1717 TIP3 H2 HT 0.417 1.008 0 + 5876 WT1 1718 TIP3 OH2 OT -0.834 15.9994 0 + 5877 WT1 1718 TIP3 H1 HT 0.417 1.008 0 + 5878 WT1 1718 TIP3 H2 HT 0.417 1.008 0 + 5879 WT1 1719 TIP3 OH2 OT -0.834 15.9994 0 + 5880 WT1 1719 TIP3 H1 HT 0.417 1.008 0 + 5881 WT1 1719 TIP3 H2 HT 0.417 1.008 0 + 5882 WT1 1720 TIP3 OH2 OT -0.834 15.9994 0 + 5883 WT1 1720 TIP3 H1 HT 0.417 1.008 0 + 5884 WT1 1720 TIP3 H2 HT 0.417 1.008 0 + 5885 WT1 1721 TIP3 OH2 OT -0.834 15.9994 0 + 5886 WT1 1721 TIP3 H1 HT 0.417 1.008 0 + 5887 WT1 1721 TIP3 H2 HT 0.417 1.008 0 + 5888 WT1 1722 TIP3 OH2 OT -0.834 15.9994 0 + 5889 WT1 1722 TIP3 H1 HT 0.417 1.008 0 + 5890 WT1 1722 TIP3 H2 HT 0.417 1.008 0 + 5891 WT1 1723 TIP3 OH2 OT -0.834 15.9994 0 + 5892 WT1 1723 TIP3 H1 HT 0.417 1.008 0 + 5893 WT1 1723 TIP3 H2 HT 0.417 1.008 0 + 5894 WT1 1724 TIP3 OH2 OT -0.834 15.9994 0 + 5895 WT1 1724 TIP3 H1 HT 0.417 1.008 0 + 5896 WT1 1724 TIP3 H2 HT 0.417 1.008 0 + 5897 WT1 1725 TIP3 OH2 OT -0.834 15.9994 0 + 5898 WT1 1725 TIP3 H1 HT 0.417 1.008 0 + 5899 WT1 1725 TIP3 H2 HT 0.417 1.008 0 + 5900 WT1 1726 TIP3 OH2 OT -0.834 15.9994 0 + 5901 WT1 1726 TIP3 H1 HT 0.417 1.008 0 + 5902 WT1 1726 TIP3 H2 HT 0.417 1.008 0 + 5903 WT1 1727 TIP3 OH2 OT -0.834 15.9994 0 + 5904 WT1 1727 TIP3 H1 HT 0.417 1.008 0 + 5905 WT1 1727 TIP3 H2 HT 0.417 1.008 0 + 5906 WT1 1728 TIP3 OH2 OT -0.834 15.9994 0 + 5907 WT1 1728 TIP3 H1 HT 0.417 1.008 0 + 5908 WT1 1728 TIP3 H2 HT 0.417 1.008 0 + 5909 WT1 1729 TIP3 OH2 OT -0.834 15.9994 0 + 5910 WT1 1729 TIP3 H1 HT 0.417 1.008 0 + 5911 WT1 1729 TIP3 H2 HT 0.417 1.008 0 + 5912 WT1 1730 TIP3 OH2 OT -0.834 15.9994 0 + 5913 WT1 1730 TIP3 H1 HT 0.417 1.008 0 + 5914 WT1 1730 TIP3 H2 HT 0.417 1.008 0 + 5915 WT1 1731 TIP3 OH2 OT -0.834 15.9994 0 + 5916 WT1 1731 TIP3 H1 HT 0.417 1.008 0 + 5917 WT1 1731 TIP3 H2 HT 0.417 1.008 0 + 5918 WT1 1732 TIP3 OH2 OT -0.834 15.9994 0 + 5919 WT1 1732 TIP3 H1 HT 0.417 1.008 0 + 5920 WT1 1732 TIP3 H2 HT 0.417 1.008 0 + 5921 WT1 1733 TIP3 OH2 OT -0.834 15.9994 0 + 5922 WT1 1733 TIP3 H1 HT 0.417 1.008 0 + 5923 WT1 1733 TIP3 H2 HT 0.417 1.008 0 + 5924 WT1 1734 TIP3 OH2 OT -0.834 15.9994 0 + 5925 WT1 1734 TIP3 H1 HT 0.417 1.008 0 + 5926 WT1 1734 TIP3 H2 HT 0.417 1.008 0 + 5927 WT1 1735 TIP3 OH2 OT -0.834 15.9994 0 + 5928 WT1 1735 TIP3 H1 HT 0.417 1.008 0 + 5929 WT1 1735 TIP3 H2 HT 0.417 1.008 0 + 5930 WT1 1736 TIP3 OH2 OT -0.834 15.9994 0 + 5931 WT1 1736 TIP3 H1 HT 0.417 1.008 0 + 5932 WT1 1736 TIP3 H2 HT 0.417 1.008 0 + 5933 WT1 1737 TIP3 OH2 OT -0.834 15.9994 0 + 5934 WT1 1737 TIP3 H1 HT 0.417 1.008 0 + 5935 WT1 1737 TIP3 H2 HT 0.417 1.008 0 + 5936 WT1 1738 TIP3 OH2 OT -0.834 15.9994 0 + 5937 WT1 1738 TIP3 H1 HT 0.417 1.008 0 + 5938 WT1 1738 TIP3 H2 HT 0.417 1.008 0 + 5939 WT1 1739 TIP3 OH2 OT -0.834 15.9994 0 + 5940 WT1 1739 TIP3 H1 HT 0.417 1.008 0 + 5941 WT1 1739 TIP3 H2 HT 0.417 1.008 0 + 5942 WT1 1741 TIP3 OH2 OT -0.834 15.9994 0 + 5943 WT1 1741 TIP3 H1 HT 0.417 1.008 0 + 5944 WT1 1741 TIP3 H2 HT 0.417 1.008 0 + 5945 WT1 1742 TIP3 OH2 OT -0.834 15.9994 0 + 5946 WT1 1742 TIP3 H1 HT 0.417 1.008 0 + 5947 WT1 1742 TIP3 H2 HT 0.417 1.008 0 + 5948 WT1 1743 TIP3 OH2 OT -0.834 15.9994 0 + 5949 WT1 1743 TIP3 H1 HT 0.417 1.008 0 + 5950 WT1 1743 TIP3 H2 HT 0.417 1.008 0 + 5951 WT1 1744 TIP3 OH2 OT -0.834 15.9994 0 + 5952 WT1 1744 TIP3 H1 HT 0.417 1.008 0 + 5953 WT1 1744 TIP3 H2 HT 0.417 1.008 0 + 5954 WT1 1745 TIP3 OH2 OT -0.834 15.9994 0 + 5955 WT1 1745 TIP3 H1 HT 0.417 1.008 0 + 5956 WT1 1745 TIP3 H2 HT 0.417 1.008 0 + 5957 WT1 1746 TIP3 OH2 OT -0.834 15.9994 0 + 5958 WT1 1746 TIP3 H1 HT 0.417 1.008 0 + 5959 WT1 1746 TIP3 H2 HT 0.417 1.008 0 + 5960 WT1 1747 TIP3 OH2 OT -0.834 15.9994 0 + 5961 WT1 1747 TIP3 H1 HT 0.417 1.008 0 + 5962 WT1 1747 TIP3 H2 HT 0.417 1.008 0 + 5963 WT1 1748 TIP3 OH2 OT -0.834 15.9994 0 + 5964 WT1 1748 TIP3 H1 HT 0.417 1.008 0 + 5965 WT1 1748 TIP3 H2 HT 0.417 1.008 0 + 5966 WT1 1749 TIP3 OH2 OT -0.834 15.9994 0 + 5967 WT1 1749 TIP3 H1 HT 0.417 1.008 0 + 5968 WT1 1749 TIP3 H2 HT 0.417 1.008 0 + 5969 WT1 1750 TIP3 OH2 OT -0.834 15.9994 0 + 5970 WT1 1750 TIP3 H1 HT 0.417 1.008 0 + 5971 WT1 1750 TIP3 H2 HT 0.417 1.008 0 + 5972 WT1 1751 TIP3 OH2 OT -0.834 15.9994 0 + 5973 WT1 1751 TIP3 H1 HT 0.417 1.008 0 + 5974 WT1 1751 TIP3 H2 HT 0.417 1.008 0 + 5975 WT1 1752 TIP3 OH2 OT -0.834 15.9994 0 + 5976 WT1 1752 TIP3 H1 HT 0.417 1.008 0 + 5977 WT1 1752 TIP3 H2 HT 0.417 1.008 0 + 5978 WT1 1753 TIP3 OH2 OT -0.834 15.9994 0 + 5979 WT1 1753 TIP3 H1 HT 0.417 1.008 0 + 5980 WT1 1753 TIP3 H2 HT 0.417 1.008 0 + 5981 WT1 1754 TIP3 OH2 OT -0.834 15.9994 0 + 5982 WT1 1754 TIP3 H1 HT 0.417 1.008 0 + 5983 WT1 1754 TIP3 H2 HT 0.417 1.008 0 + 5984 WT1 1755 TIP3 OH2 OT -0.834 15.9994 0 + 5985 WT1 1755 TIP3 H1 HT 0.417 1.008 0 + 5986 WT1 1755 TIP3 H2 HT 0.417 1.008 0 + 5987 WT1 1756 TIP3 OH2 OT -0.834 15.9994 0 + 5988 WT1 1756 TIP3 H1 HT 0.417 1.008 0 + 5989 WT1 1756 TIP3 H2 HT 0.417 1.008 0 + 5990 WT1 1757 TIP3 OH2 OT -0.834 15.9994 0 + 5991 WT1 1757 TIP3 H1 HT 0.417 1.008 0 + 5992 WT1 1757 TIP3 H2 HT 0.417 1.008 0 + 5993 WT1 1758 TIP3 OH2 OT -0.834 15.9994 0 + 5994 WT1 1758 TIP3 H1 HT 0.417 1.008 0 + 5995 WT1 1758 TIP3 H2 HT 0.417 1.008 0 + 5996 WT1 1759 TIP3 OH2 OT -0.834 15.9994 0 + 5997 WT1 1759 TIP3 H1 HT 0.417 1.008 0 + 5998 WT1 1759 TIP3 H2 HT 0.417 1.008 0 + 5999 WT1 1760 TIP3 OH2 OT -0.834 15.9994 0 + 6000 WT1 1760 TIP3 H1 HT 0.417 1.008 0 + 6001 WT1 1760 TIP3 H2 HT 0.417 1.008 0 + 6002 WT1 1761 TIP3 OH2 OT -0.834 15.9994 0 + 6003 WT1 1761 TIP3 H1 HT 0.417 1.008 0 + 6004 WT1 1761 TIP3 H2 HT 0.417 1.008 0 + 6005 WT1 1762 TIP3 OH2 OT -0.834 15.9994 0 + 6006 WT1 1762 TIP3 H1 HT 0.417 1.008 0 + 6007 WT1 1762 TIP3 H2 HT 0.417 1.008 0 + 6008 WT1 1763 TIP3 OH2 OT -0.834 15.9994 0 + 6009 WT1 1763 TIP3 H1 HT 0.417 1.008 0 + 6010 WT1 1763 TIP3 H2 HT 0.417 1.008 0 + 6011 WT1 1764 TIP3 OH2 OT -0.834 15.9994 0 + 6012 WT1 1764 TIP3 H1 HT 0.417 1.008 0 + 6013 WT1 1764 TIP3 H2 HT 0.417 1.008 0 + 6014 WT1 1765 TIP3 OH2 OT -0.834 15.9994 0 + 6015 WT1 1765 TIP3 H1 HT 0.417 1.008 0 + 6016 WT1 1765 TIP3 H2 HT 0.417 1.008 0 + 6017 WT1 1766 TIP3 OH2 OT -0.834 15.9994 0 + 6018 WT1 1766 TIP3 H1 HT 0.417 1.008 0 + 6019 WT1 1766 TIP3 H2 HT 0.417 1.008 0 + 6020 WT1 1767 TIP3 OH2 OT -0.834 15.9994 0 + 6021 WT1 1767 TIP3 H1 HT 0.417 1.008 0 + 6022 WT1 1767 TIP3 H2 HT 0.417 1.008 0 + 6023 WT1 1768 TIP3 OH2 OT -0.834 15.9994 0 + 6024 WT1 1768 TIP3 H1 HT 0.417 1.008 0 + 6025 WT1 1768 TIP3 H2 HT 0.417 1.008 0 + 6026 WT1 1769 TIP3 OH2 OT -0.834 15.9994 0 + 6027 WT1 1769 TIP3 H1 HT 0.417 1.008 0 + 6028 WT1 1769 TIP3 H2 HT 0.417 1.008 0 + 6029 WT1 1770 TIP3 OH2 OT -0.834 15.9994 0 + 6030 WT1 1770 TIP3 H1 HT 0.417 1.008 0 + 6031 WT1 1770 TIP3 H2 HT 0.417 1.008 0 + 6032 WT1 1771 TIP3 OH2 OT -0.834 15.9994 0 + 6033 WT1 1771 TIP3 H1 HT 0.417 1.008 0 + 6034 WT1 1771 TIP3 H2 HT 0.417 1.008 0 + 6035 WT1 1772 TIP3 OH2 OT -0.834 15.9994 0 + 6036 WT1 1772 TIP3 H1 HT 0.417 1.008 0 + 6037 WT1 1772 TIP3 H2 HT 0.417 1.008 0 + 6038 WT1 1773 TIP3 OH2 OT -0.834 15.9994 0 + 6039 WT1 1773 TIP3 H1 HT 0.417 1.008 0 + 6040 WT1 1773 TIP3 H2 HT 0.417 1.008 0 + 6041 WT1 1774 TIP3 OH2 OT -0.834 15.9994 0 + 6042 WT1 1774 TIP3 H1 HT 0.417 1.008 0 + 6043 WT1 1774 TIP3 H2 HT 0.417 1.008 0 + 6044 WT1 1775 TIP3 OH2 OT -0.834 15.9994 0 + 6045 WT1 1775 TIP3 H1 HT 0.417 1.008 0 + 6046 WT1 1775 TIP3 H2 HT 0.417 1.008 0 + 6047 WT1 1776 TIP3 OH2 OT -0.834 15.9994 0 + 6048 WT1 1776 TIP3 H1 HT 0.417 1.008 0 + 6049 WT1 1776 TIP3 H2 HT 0.417 1.008 0 + 6050 WT1 1777 TIP3 OH2 OT -0.834 15.9994 0 + 6051 WT1 1777 TIP3 H1 HT 0.417 1.008 0 + 6052 WT1 1777 TIP3 H2 HT 0.417 1.008 0 + 6053 WT1 1778 TIP3 OH2 OT -0.834 15.9994 0 + 6054 WT1 1778 TIP3 H1 HT 0.417 1.008 0 + 6055 WT1 1778 TIP3 H2 HT 0.417 1.008 0 + 6056 WT1 1779 TIP3 OH2 OT -0.834 15.9994 0 + 6057 WT1 1779 TIP3 H1 HT 0.417 1.008 0 + 6058 WT1 1779 TIP3 H2 HT 0.417 1.008 0 + 6059 WT1 1780 TIP3 OH2 OT -0.834 15.9994 0 + 6060 WT1 1780 TIP3 H1 HT 0.417 1.008 0 + 6061 WT1 1780 TIP3 H2 HT 0.417 1.008 0 + 6062 WT1 1781 TIP3 OH2 OT -0.834 15.9994 0 + 6063 WT1 1781 TIP3 H1 HT 0.417 1.008 0 + 6064 WT1 1781 TIP3 H2 HT 0.417 1.008 0 + 6065 WT1 1782 TIP3 OH2 OT -0.834 15.9994 0 + 6066 WT1 1782 TIP3 H1 HT 0.417 1.008 0 + 6067 WT1 1782 TIP3 H2 HT 0.417 1.008 0 + 6068 WT1 1783 TIP3 OH2 OT -0.834 15.9994 0 + 6069 WT1 1783 TIP3 H1 HT 0.417 1.008 0 + 6070 WT1 1783 TIP3 H2 HT 0.417 1.008 0 + 6071 WT1 1784 TIP3 OH2 OT -0.834 15.9994 0 + 6072 WT1 1784 TIP3 H1 HT 0.417 1.008 0 + 6073 WT1 1784 TIP3 H2 HT 0.417 1.008 0 + 6074 WT1 1785 TIP3 OH2 OT -0.834 15.9994 0 + 6075 WT1 1785 TIP3 H1 HT 0.417 1.008 0 + 6076 WT1 1785 TIP3 H2 HT 0.417 1.008 0 + 6077 WT1 1786 TIP3 OH2 OT -0.834 15.9994 0 + 6078 WT1 1786 TIP3 H1 HT 0.417 1.008 0 + 6079 WT1 1786 TIP3 H2 HT 0.417 1.008 0 + 6080 WT1 1787 TIP3 OH2 OT -0.834 15.9994 0 + 6081 WT1 1787 TIP3 H1 HT 0.417 1.008 0 + 6082 WT1 1787 TIP3 H2 HT 0.417 1.008 0 + 6083 WT1 1788 TIP3 OH2 OT -0.834 15.9994 0 + 6084 WT1 1788 TIP3 H1 HT 0.417 1.008 0 + 6085 WT1 1788 TIP3 H2 HT 0.417 1.008 0 + 6086 WT1 1789 TIP3 OH2 OT -0.834 15.9994 0 + 6087 WT1 1789 TIP3 H1 HT 0.417 1.008 0 + 6088 WT1 1789 TIP3 H2 HT 0.417 1.008 0 + 6089 WT1 1790 TIP3 OH2 OT -0.834 15.9994 0 + 6090 WT1 1790 TIP3 H1 HT 0.417 1.008 0 + 6091 WT1 1790 TIP3 H2 HT 0.417 1.008 0 + 6092 WT1 1791 TIP3 OH2 OT -0.834 15.9994 0 + 6093 WT1 1791 TIP3 H1 HT 0.417 1.008 0 + 6094 WT1 1791 TIP3 H2 HT 0.417 1.008 0 + 6095 WT1 1792 TIP3 OH2 OT -0.834 15.9994 0 + 6096 WT1 1792 TIP3 H1 HT 0.417 1.008 0 + 6097 WT1 1792 TIP3 H2 HT 0.417 1.008 0 + 6098 WT1 1793 TIP3 OH2 OT -0.834 15.9994 0 + 6099 WT1 1793 TIP3 H1 HT 0.417 1.008 0 + 6100 WT1 1793 TIP3 H2 HT 0.417 1.008 0 + 6101 WT1 1794 TIP3 OH2 OT -0.834 15.9994 0 + 6102 WT1 1794 TIP3 H1 HT 0.417 1.008 0 + 6103 WT1 1794 TIP3 H2 HT 0.417 1.008 0 + 6104 WT1 1795 TIP3 OH2 OT -0.834 15.9994 0 + 6105 WT1 1795 TIP3 H1 HT 0.417 1.008 0 + 6106 WT1 1795 TIP3 H2 HT 0.417 1.008 0 + 6107 WT1 1796 TIP3 OH2 OT -0.834 15.9994 0 + 6108 WT1 1796 TIP3 H1 HT 0.417 1.008 0 + 6109 WT1 1796 TIP3 H2 HT 0.417 1.008 0 + 6110 WT1 1797 TIP3 OH2 OT -0.834 15.9994 0 + 6111 WT1 1797 TIP3 H1 HT 0.417 1.008 0 + 6112 WT1 1797 TIP3 H2 HT 0.417 1.008 0 + 6113 WT1 1798 TIP3 OH2 OT -0.834 15.9994 0 + 6114 WT1 1798 TIP3 H1 HT 0.417 1.008 0 + 6115 WT1 1798 TIP3 H2 HT 0.417 1.008 0 + 6116 WT1 1799 TIP3 OH2 OT -0.834 15.9994 0 + 6117 WT1 1799 TIP3 H1 HT 0.417 1.008 0 + 6118 WT1 1799 TIP3 H2 HT 0.417 1.008 0 + 6119 WT1 1800 TIP3 OH2 OT -0.834 15.9994 0 + 6120 WT1 1800 TIP3 H1 HT 0.417 1.008 0 + 6121 WT1 1800 TIP3 H2 HT 0.417 1.008 0 + 6122 WT1 1801 TIP3 OH2 OT -0.834 15.9994 0 + 6123 WT1 1801 TIP3 H1 HT 0.417 1.008 0 + 6124 WT1 1801 TIP3 H2 HT 0.417 1.008 0 + 6125 WT1 1802 TIP3 OH2 OT -0.834 15.9994 0 + 6126 WT1 1802 TIP3 H1 HT 0.417 1.008 0 + 6127 WT1 1802 TIP3 H2 HT 0.417 1.008 0 + 6128 WT1 1803 TIP3 OH2 OT -0.834 15.9994 0 + 6129 WT1 1803 TIP3 H1 HT 0.417 1.008 0 + 6130 WT1 1803 TIP3 H2 HT 0.417 1.008 0 + 6131 WT1 1804 TIP3 OH2 OT -0.834 15.9994 0 + 6132 WT1 1804 TIP3 H1 HT 0.417 1.008 0 + 6133 WT1 1804 TIP3 H2 HT 0.417 1.008 0 + 6134 WT1 1805 TIP3 OH2 OT -0.834 15.9994 0 + 6135 WT1 1805 TIP3 H1 HT 0.417 1.008 0 + 6136 WT1 1805 TIP3 H2 HT 0.417 1.008 0 + 6137 WT1 1806 TIP3 OH2 OT -0.834 15.9994 0 + 6138 WT1 1806 TIP3 H1 HT 0.417 1.008 0 + 6139 WT1 1806 TIP3 H2 HT 0.417 1.008 0 + 6140 WT1 1807 TIP3 OH2 OT -0.834 15.9994 0 + 6141 WT1 1807 TIP3 H1 HT 0.417 1.008 0 + 6142 WT1 1807 TIP3 H2 HT 0.417 1.008 0 + 6143 WT1 1808 TIP3 OH2 OT -0.834 15.9994 0 + 6144 WT1 1808 TIP3 H1 HT 0.417 1.008 0 + 6145 WT1 1808 TIP3 H2 HT 0.417 1.008 0 + 6146 WT1 1809 TIP3 OH2 OT -0.834 15.9994 0 + 6147 WT1 1809 TIP3 H1 HT 0.417 1.008 0 + 6148 WT1 1809 TIP3 H2 HT 0.417 1.008 0 + 6149 WT1 1810 TIP3 OH2 OT -0.834 15.9994 0 + 6150 WT1 1810 TIP3 H1 HT 0.417 1.008 0 + 6151 WT1 1810 TIP3 H2 HT 0.417 1.008 0 + 6152 WT1 1811 TIP3 OH2 OT -0.834 15.9994 0 + 6153 WT1 1811 TIP3 H1 HT 0.417 1.008 0 + 6154 WT1 1811 TIP3 H2 HT 0.417 1.008 0 + 6155 WT1 1812 TIP3 OH2 OT -0.834 15.9994 0 + 6156 WT1 1812 TIP3 H1 HT 0.417 1.008 0 + 6157 WT1 1812 TIP3 H2 HT 0.417 1.008 0 + 6158 WT1 1813 TIP3 OH2 OT -0.834 15.9994 0 + 6159 WT1 1813 TIP3 H1 HT 0.417 1.008 0 + 6160 WT1 1813 TIP3 H2 HT 0.417 1.008 0 + 6161 WT1 1814 TIP3 OH2 OT -0.834 15.9994 0 + 6162 WT1 1814 TIP3 H1 HT 0.417 1.008 0 + 6163 WT1 1814 TIP3 H2 HT 0.417 1.008 0 + 6164 WT1 1815 TIP3 OH2 OT -0.834 15.9994 0 + 6165 WT1 1815 TIP3 H1 HT 0.417 1.008 0 + 6166 WT1 1815 TIP3 H2 HT 0.417 1.008 0 + 6167 WT1 1816 TIP3 OH2 OT -0.834 15.9994 0 + 6168 WT1 1816 TIP3 H1 HT 0.417 1.008 0 + 6169 WT1 1816 TIP3 H2 HT 0.417 1.008 0 + 6170 WT1 1817 TIP3 OH2 OT -0.834 15.9994 0 + 6171 WT1 1817 TIP3 H1 HT 0.417 1.008 0 + 6172 WT1 1817 TIP3 H2 HT 0.417 1.008 0 + 6173 WT1 1818 TIP3 OH2 OT -0.834 15.9994 0 + 6174 WT1 1818 TIP3 H1 HT 0.417 1.008 0 + 6175 WT1 1818 TIP3 H2 HT 0.417 1.008 0 + 6176 WT1 1819 TIP3 OH2 OT -0.834 15.9994 0 + 6177 WT1 1819 TIP3 H1 HT 0.417 1.008 0 + 6178 WT1 1819 TIP3 H2 HT 0.417 1.008 0 + 6179 WT1 1820 TIP3 OH2 OT -0.834 15.9994 0 + 6180 WT1 1820 TIP3 H1 HT 0.417 1.008 0 + 6181 WT1 1820 TIP3 H2 HT 0.417 1.008 0 + 6182 WT1 1821 TIP3 OH2 OT -0.834 15.9994 0 + 6183 WT1 1821 TIP3 H1 HT 0.417 1.008 0 + 6184 WT1 1821 TIP3 H2 HT 0.417 1.008 0 + 6185 WT1 1822 TIP3 OH2 OT -0.834 15.9994 0 + 6186 WT1 1822 TIP3 H1 HT 0.417 1.008 0 + 6187 WT1 1822 TIP3 H2 HT 0.417 1.008 0 + 6188 WT1 1823 TIP3 OH2 OT -0.834 15.9994 0 + 6189 WT1 1823 TIP3 H1 HT 0.417 1.008 0 + 6190 WT1 1823 TIP3 H2 HT 0.417 1.008 0 + 6191 WT1 1824 TIP3 OH2 OT -0.834 15.9994 0 + 6192 WT1 1824 TIP3 H1 HT 0.417 1.008 0 + 6193 WT1 1824 TIP3 H2 HT 0.417 1.008 0 + 6194 WT1 1825 TIP3 OH2 OT -0.834 15.9994 0 + 6195 WT1 1825 TIP3 H1 HT 0.417 1.008 0 + 6196 WT1 1825 TIP3 H2 HT 0.417 1.008 0 + 6197 WT1 1826 TIP3 OH2 OT -0.834 15.9994 0 + 6198 WT1 1826 TIP3 H1 HT 0.417 1.008 0 + 6199 WT1 1826 TIP3 H2 HT 0.417 1.008 0 + 6200 WT1 1827 TIP3 OH2 OT -0.834 15.9994 0 + 6201 WT1 1827 TIP3 H1 HT 0.417 1.008 0 + 6202 WT1 1827 TIP3 H2 HT 0.417 1.008 0 + 6203 WT1 1828 TIP3 OH2 OT -0.834 15.9994 0 + 6204 WT1 1828 TIP3 H1 HT 0.417 1.008 0 + 6205 WT1 1828 TIP3 H2 HT 0.417 1.008 0 + 6206 WT1 1829 TIP3 OH2 OT -0.834 15.9994 0 + 6207 WT1 1829 TIP3 H1 HT 0.417 1.008 0 + 6208 WT1 1829 TIP3 H2 HT 0.417 1.008 0 + 6209 WT1 1830 TIP3 OH2 OT -0.834 15.9994 0 + 6210 WT1 1830 TIP3 H1 HT 0.417 1.008 0 + 6211 WT1 1830 TIP3 H2 HT 0.417 1.008 0 + 6212 WT1 1831 TIP3 OH2 OT -0.834 15.9994 0 + 6213 WT1 1831 TIP3 H1 HT 0.417 1.008 0 + 6214 WT1 1831 TIP3 H2 HT 0.417 1.008 0 + 6215 WT1 1832 TIP3 OH2 OT -0.834 15.9994 0 + 6216 WT1 1832 TIP3 H1 HT 0.417 1.008 0 + 6217 WT1 1832 TIP3 H2 HT 0.417 1.008 0 + 6218 WT1 1833 TIP3 OH2 OT -0.834 15.9994 0 + 6219 WT1 1833 TIP3 H1 HT 0.417 1.008 0 + 6220 WT1 1833 TIP3 H2 HT 0.417 1.008 0 + 6221 WT1 1834 TIP3 OH2 OT -0.834 15.9994 0 + 6222 WT1 1834 TIP3 H1 HT 0.417 1.008 0 + 6223 WT1 1834 TIP3 H2 HT 0.417 1.008 0 + 6224 WT1 1835 TIP3 OH2 OT -0.834 15.9994 0 + 6225 WT1 1835 TIP3 H1 HT 0.417 1.008 0 + 6226 WT1 1835 TIP3 H2 HT 0.417 1.008 0 + 6227 WT1 1836 TIP3 OH2 OT -0.834 15.9994 0 + 6228 WT1 1836 TIP3 H1 HT 0.417 1.008 0 + 6229 WT1 1836 TIP3 H2 HT 0.417 1.008 0 + 6230 WT1 1837 TIP3 OH2 OT -0.834 15.9994 0 + 6231 WT1 1837 TIP3 H1 HT 0.417 1.008 0 + 6232 WT1 1837 TIP3 H2 HT 0.417 1.008 0 + 6233 WT1 1839 TIP3 OH2 OT -0.834 15.9994 0 + 6234 WT1 1839 TIP3 H1 HT 0.417 1.008 0 + 6235 WT1 1839 TIP3 H2 HT 0.417 1.008 0 + 6236 WT1 1840 TIP3 OH2 OT -0.834 15.9994 0 + 6237 WT1 1840 TIP3 H1 HT 0.417 1.008 0 + 6238 WT1 1840 TIP3 H2 HT 0.417 1.008 0 + 6239 WT1 1841 TIP3 OH2 OT -0.834 15.9994 0 + 6240 WT1 1841 TIP3 H1 HT 0.417 1.008 0 + 6241 WT1 1841 TIP3 H2 HT 0.417 1.008 0 + 6242 WT1 1842 TIP3 OH2 OT -0.834 15.9994 0 + 6243 WT1 1842 TIP3 H1 HT 0.417 1.008 0 + 6244 WT1 1842 TIP3 H2 HT 0.417 1.008 0 + 6245 WT1 1843 TIP3 OH2 OT -0.834 15.9994 0 + 6246 WT1 1843 TIP3 H1 HT 0.417 1.008 0 + 6247 WT1 1843 TIP3 H2 HT 0.417 1.008 0 + 6248 WT1 1844 TIP3 OH2 OT -0.834 15.9994 0 + 6249 WT1 1844 TIP3 H1 HT 0.417 1.008 0 + 6250 WT1 1844 TIP3 H2 HT 0.417 1.008 0 + 6251 WT1 1845 TIP3 OH2 OT -0.834 15.9994 0 + 6252 WT1 1845 TIP3 H1 HT 0.417 1.008 0 + 6253 WT1 1845 TIP3 H2 HT 0.417 1.008 0 + 6254 WT1 1846 TIP3 OH2 OT -0.834 15.9994 0 + 6255 WT1 1846 TIP3 H1 HT 0.417 1.008 0 + 6256 WT1 1846 TIP3 H2 HT 0.417 1.008 0 + 6257 WT1 1847 TIP3 OH2 OT -0.834 15.9994 0 + 6258 WT1 1847 TIP3 H1 HT 0.417 1.008 0 + 6259 WT1 1847 TIP3 H2 HT 0.417 1.008 0 + 6260 WT1 1848 TIP3 OH2 OT -0.834 15.9994 0 + 6261 WT1 1848 TIP3 H1 HT 0.417 1.008 0 + 6262 WT1 1848 TIP3 H2 HT 0.417 1.008 0 + 6263 WT1 1850 TIP3 OH2 OT -0.834 15.9994 0 + 6264 WT1 1850 TIP3 H1 HT 0.417 1.008 0 + 6265 WT1 1850 TIP3 H2 HT 0.417 1.008 0 + 6266 WT1 1851 TIP3 OH2 OT -0.834 15.9994 0 + 6267 WT1 1851 TIP3 H1 HT 0.417 1.008 0 + 6268 WT1 1851 TIP3 H2 HT 0.417 1.008 0 + 6269 WT1 1852 TIP3 OH2 OT -0.834 15.9994 0 + 6270 WT1 1852 TIP3 H1 HT 0.417 1.008 0 + 6271 WT1 1852 TIP3 H2 HT 0.417 1.008 0 + 6272 WT1 1853 TIP3 OH2 OT -0.834 15.9994 0 + 6273 WT1 1853 TIP3 H1 HT 0.417 1.008 0 + 6274 WT1 1853 TIP3 H2 HT 0.417 1.008 0 + 6275 WT1 1854 TIP3 OH2 OT -0.834 15.9994 0 + 6276 WT1 1854 TIP3 H1 HT 0.417 1.008 0 + 6277 WT1 1854 TIP3 H2 HT 0.417 1.008 0 + 6278 WT1 1855 TIP3 OH2 OT -0.834 15.9994 0 + 6279 WT1 1855 TIP3 H1 HT 0.417 1.008 0 + 6280 WT1 1855 TIP3 H2 HT 0.417 1.008 0 + 6281 WT1 1856 TIP3 OH2 OT -0.834 15.9994 0 + 6282 WT1 1856 TIP3 H1 HT 0.417 1.008 0 + 6283 WT1 1856 TIP3 H2 HT 0.417 1.008 0 + 6284 WT1 1857 TIP3 OH2 OT -0.834 15.9994 0 + 6285 WT1 1857 TIP3 H1 HT 0.417 1.008 0 + 6286 WT1 1857 TIP3 H2 HT 0.417 1.008 0 + 6287 WT1 1858 TIP3 OH2 OT -0.834 15.9994 0 + 6288 WT1 1858 TIP3 H1 HT 0.417 1.008 0 + 6289 WT1 1858 TIP3 H2 HT 0.417 1.008 0 + 6290 WT1 1859 TIP3 OH2 OT -0.834 15.9994 0 + 6291 WT1 1859 TIP3 H1 HT 0.417 1.008 0 + 6292 WT1 1859 TIP3 H2 HT 0.417 1.008 0 + 6293 WT1 1860 TIP3 OH2 OT -0.834 15.9994 0 + 6294 WT1 1860 TIP3 H1 HT 0.417 1.008 0 + 6295 WT1 1860 TIP3 H2 HT 0.417 1.008 0 + 6296 WT1 1861 TIP3 OH2 OT -0.834 15.9994 0 + 6297 WT1 1861 TIP3 H1 HT 0.417 1.008 0 + 6298 WT1 1861 TIP3 H2 HT 0.417 1.008 0 + 6299 WT1 1862 TIP3 OH2 OT -0.834 15.9994 0 + 6300 WT1 1862 TIP3 H1 HT 0.417 1.008 0 + 6301 WT1 1862 TIP3 H2 HT 0.417 1.008 0 + 6302 WT1 1863 TIP3 OH2 OT -0.834 15.9994 0 + 6303 WT1 1863 TIP3 H1 HT 0.417 1.008 0 + 6304 WT1 1863 TIP3 H2 HT 0.417 1.008 0 + 6305 WT1 1864 TIP3 OH2 OT -0.834 15.9994 0 + 6306 WT1 1864 TIP3 H1 HT 0.417 1.008 0 + 6307 WT1 1864 TIP3 H2 HT 0.417 1.008 0 + 6308 WT1 1865 TIP3 OH2 OT -0.834 15.9994 0 + 6309 WT1 1865 TIP3 H1 HT 0.417 1.008 0 + 6310 WT1 1865 TIP3 H2 HT 0.417 1.008 0 + 6311 WT1 1866 TIP3 OH2 OT -0.834 15.9994 0 + 6312 WT1 1866 TIP3 H1 HT 0.417 1.008 0 + 6313 WT1 1866 TIP3 H2 HT 0.417 1.008 0 + 6314 WT1 1867 TIP3 OH2 OT -0.834 15.9994 0 + 6315 WT1 1867 TIP3 H1 HT 0.417 1.008 0 + 6316 WT1 1867 TIP3 H2 HT 0.417 1.008 0 + 6317 WT1 1868 TIP3 OH2 OT -0.834 15.9994 0 + 6318 WT1 1868 TIP3 H1 HT 0.417 1.008 0 + 6319 WT1 1868 TIP3 H2 HT 0.417 1.008 0 + 6320 WT1 1869 TIP3 OH2 OT -0.834 15.9994 0 + 6321 WT1 1869 TIP3 H1 HT 0.417 1.008 0 + 6322 WT1 1869 TIP3 H2 HT 0.417 1.008 0 + 6323 WT1 1870 TIP3 OH2 OT -0.834 15.9994 0 + 6324 WT1 1870 TIP3 H1 HT 0.417 1.008 0 + 6325 WT1 1870 TIP3 H2 HT 0.417 1.008 0 + 6326 WT1 1871 TIP3 OH2 OT -0.834 15.9994 0 + 6327 WT1 1871 TIP3 H1 HT 0.417 1.008 0 + 6328 WT1 1871 TIP3 H2 HT 0.417 1.008 0 + 6329 WT1 1872 TIP3 OH2 OT -0.834 15.9994 0 + 6330 WT1 1872 TIP3 H1 HT 0.417 1.008 0 + 6331 WT1 1872 TIP3 H2 HT 0.417 1.008 0 + 6332 WT1 1873 TIP3 OH2 OT -0.834 15.9994 0 + 6333 WT1 1873 TIP3 H1 HT 0.417 1.008 0 + 6334 WT1 1873 TIP3 H2 HT 0.417 1.008 0 + 6335 WT1 1874 TIP3 OH2 OT -0.834 15.9994 0 + 6336 WT1 1874 TIP3 H1 HT 0.417 1.008 0 + 6337 WT1 1874 TIP3 H2 HT 0.417 1.008 0 + 6338 WT1 1875 TIP3 OH2 OT -0.834 15.9994 0 + 6339 WT1 1875 TIP3 H1 HT 0.417 1.008 0 + 6340 WT1 1875 TIP3 H2 HT 0.417 1.008 0 + 6341 WT1 1876 TIP3 OH2 OT -0.834 15.9994 0 + 6342 WT1 1876 TIP3 H1 HT 0.417 1.008 0 + 6343 WT1 1876 TIP3 H2 HT 0.417 1.008 0 + 6344 WT1 1877 TIP3 OH2 OT -0.834 15.9994 0 + 6345 WT1 1877 TIP3 H1 HT 0.417 1.008 0 + 6346 WT1 1877 TIP3 H2 HT 0.417 1.008 0 + 6347 WT1 1878 TIP3 OH2 OT -0.834 15.9994 0 + 6348 WT1 1878 TIP3 H1 HT 0.417 1.008 0 + 6349 WT1 1878 TIP3 H2 HT 0.417 1.008 0 + 6350 WT1 1879 TIP3 OH2 OT -0.834 15.9994 0 + 6351 WT1 1879 TIP3 H1 HT 0.417 1.008 0 + 6352 WT1 1879 TIP3 H2 HT 0.417 1.008 0 + 6353 WT1 1880 TIP3 OH2 OT -0.834 15.9994 0 + 6354 WT1 1880 TIP3 H1 HT 0.417 1.008 0 + 6355 WT1 1880 TIP3 H2 HT 0.417 1.008 0 + 6356 WT1 1881 TIP3 OH2 OT -0.834 15.9994 0 + 6357 WT1 1881 TIP3 H1 HT 0.417 1.008 0 + 6358 WT1 1881 TIP3 H2 HT 0.417 1.008 0 + 6359 WT1 1882 TIP3 OH2 OT -0.834 15.9994 0 + 6360 WT1 1882 TIP3 H1 HT 0.417 1.008 0 + 6361 WT1 1882 TIP3 H2 HT 0.417 1.008 0 + 6362 WT1 1883 TIP3 OH2 OT -0.834 15.9994 0 + 6363 WT1 1883 TIP3 H1 HT 0.417 1.008 0 + 6364 WT1 1883 TIP3 H2 HT 0.417 1.008 0 + 6365 WT1 1884 TIP3 OH2 OT -0.834 15.9994 0 + 6366 WT1 1884 TIP3 H1 HT 0.417 1.008 0 + 6367 WT1 1884 TIP3 H2 HT 0.417 1.008 0 + 6368 WT1 1885 TIP3 OH2 OT -0.834 15.9994 0 + 6369 WT1 1885 TIP3 H1 HT 0.417 1.008 0 + 6370 WT1 1885 TIP3 H2 HT 0.417 1.008 0 + 6371 WT1 1886 TIP3 OH2 OT -0.834 15.9994 0 + 6372 WT1 1886 TIP3 H1 HT 0.417 1.008 0 + 6373 WT1 1886 TIP3 H2 HT 0.417 1.008 0 + 6374 WT1 1887 TIP3 OH2 OT -0.834 15.9994 0 + 6375 WT1 1887 TIP3 H1 HT 0.417 1.008 0 + 6376 WT1 1887 TIP3 H2 HT 0.417 1.008 0 + 6377 WT1 1888 TIP3 OH2 OT -0.834 15.9994 0 + 6378 WT1 1888 TIP3 H1 HT 0.417 1.008 0 + 6379 WT1 1888 TIP3 H2 HT 0.417 1.008 0 + 6380 WT1 1889 TIP3 OH2 OT -0.834 15.9994 0 + 6381 WT1 1889 TIP3 H1 HT 0.417 1.008 0 + 6382 WT1 1889 TIP3 H2 HT 0.417 1.008 0 + 6383 WT1 1890 TIP3 OH2 OT -0.834 15.9994 0 + 6384 WT1 1890 TIP3 H1 HT 0.417 1.008 0 + 6385 WT1 1890 TIP3 H2 HT 0.417 1.008 0 + 6386 WT1 1891 TIP3 OH2 OT -0.834 15.9994 0 + 6387 WT1 1891 TIP3 H1 HT 0.417 1.008 0 + 6388 WT1 1891 TIP3 H2 HT 0.417 1.008 0 + 6389 WT1 1892 TIP3 OH2 OT -0.834 15.9994 0 + 6390 WT1 1892 TIP3 H1 HT 0.417 1.008 0 + 6391 WT1 1892 TIP3 H2 HT 0.417 1.008 0 + 6392 WT1 1893 TIP3 OH2 OT -0.834 15.9994 0 + 6393 WT1 1893 TIP3 H1 HT 0.417 1.008 0 + 6394 WT1 1893 TIP3 H2 HT 0.417 1.008 0 + 6395 WT1 1894 TIP3 OH2 OT -0.834 15.9994 0 + 6396 WT1 1894 TIP3 H1 HT 0.417 1.008 0 + 6397 WT1 1894 TIP3 H2 HT 0.417 1.008 0 + 6398 WT1 1895 TIP3 OH2 OT -0.834 15.9994 0 + 6399 WT1 1895 TIP3 H1 HT 0.417 1.008 0 + 6400 WT1 1895 TIP3 H2 HT 0.417 1.008 0 + 6401 WT1 1896 TIP3 OH2 OT -0.834 15.9994 0 + 6402 WT1 1896 TIP3 H1 HT 0.417 1.008 0 + 6403 WT1 1896 TIP3 H2 HT 0.417 1.008 0 + 6404 WT1 1897 TIP3 OH2 OT -0.834 15.9994 0 + 6405 WT1 1897 TIP3 H1 HT 0.417 1.008 0 + 6406 WT1 1897 TIP3 H2 HT 0.417 1.008 0 + 6407 WT1 1898 TIP3 OH2 OT -0.834 15.9994 0 + 6408 WT1 1898 TIP3 H1 HT 0.417 1.008 0 + 6409 WT1 1898 TIP3 H2 HT 0.417 1.008 0 + 6410 WT1 1899 TIP3 OH2 OT -0.834 15.9994 0 + 6411 WT1 1899 TIP3 H1 HT 0.417 1.008 0 + 6412 WT1 1899 TIP3 H2 HT 0.417 1.008 0 + 6413 WT1 1900 TIP3 OH2 OT -0.834 15.9994 0 + 6414 WT1 1900 TIP3 H1 HT 0.417 1.008 0 + 6415 WT1 1900 TIP3 H2 HT 0.417 1.008 0 + 6416 WT1 1901 TIP3 OH2 OT -0.834 15.9994 0 + 6417 WT1 1901 TIP3 H1 HT 0.417 1.008 0 + 6418 WT1 1901 TIP3 H2 HT 0.417 1.008 0 + 6419 WT1 1902 TIP3 OH2 OT -0.834 15.9994 0 + 6420 WT1 1902 TIP3 H1 HT 0.417 1.008 0 + 6421 WT1 1902 TIP3 H2 HT 0.417 1.008 0 + 6422 WT1 1903 TIP3 OH2 OT -0.834 15.9994 0 + 6423 WT1 1903 TIP3 H1 HT 0.417 1.008 0 + 6424 WT1 1903 TIP3 H2 HT 0.417 1.008 0 + 6425 WT1 1904 TIP3 OH2 OT -0.834 15.9994 0 + 6426 WT1 1904 TIP3 H1 HT 0.417 1.008 0 + 6427 WT1 1904 TIP3 H2 HT 0.417 1.008 0 + 6428 WT1 1905 TIP3 OH2 OT -0.834 15.9994 0 + 6429 WT1 1905 TIP3 H1 HT 0.417 1.008 0 + 6430 WT1 1905 TIP3 H2 HT 0.417 1.008 0 + 6431 WT1 1906 TIP3 OH2 OT -0.834 15.9994 0 + 6432 WT1 1906 TIP3 H1 HT 0.417 1.008 0 + 6433 WT1 1906 TIP3 H2 HT 0.417 1.008 0 + 6434 WT1 1907 TIP3 OH2 OT -0.834 15.9994 0 + 6435 WT1 1907 TIP3 H1 HT 0.417 1.008 0 + 6436 WT1 1907 TIP3 H2 HT 0.417 1.008 0 + 6437 WT1 1908 TIP3 OH2 OT -0.834 15.9994 0 + 6438 WT1 1908 TIP3 H1 HT 0.417 1.008 0 + 6439 WT1 1908 TIP3 H2 HT 0.417 1.008 0 + 6440 WT1 1909 TIP3 OH2 OT -0.834 15.9994 0 + 6441 WT1 1909 TIP3 H1 HT 0.417 1.008 0 + 6442 WT1 1909 TIP3 H2 HT 0.417 1.008 0 + 6443 WT1 1910 TIP3 OH2 OT -0.834 15.9994 0 + 6444 WT1 1910 TIP3 H1 HT 0.417 1.008 0 + 6445 WT1 1910 TIP3 H2 HT 0.417 1.008 0 + 6446 WT1 1911 TIP3 OH2 OT -0.834 15.9994 0 + 6447 WT1 1911 TIP3 H1 HT 0.417 1.008 0 + 6448 WT1 1911 TIP3 H2 HT 0.417 1.008 0 + 6449 WT1 1912 TIP3 OH2 OT -0.834 15.9994 0 + 6450 WT1 1912 TIP3 H1 HT 0.417 1.008 0 + 6451 WT1 1912 TIP3 H2 HT 0.417 1.008 0 + 6452 WT1 1913 TIP3 OH2 OT -0.834 15.9994 0 + 6453 WT1 1913 TIP3 H1 HT 0.417 1.008 0 + 6454 WT1 1913 TIP3 H2 HT 0.417 1.008 0 + 6455 WT1 1914 TIP3 OH2 OT -0.834 15.9994 0 + 6456 WT1 1914 TIP3 H1 HT 0.417 1.008 0 + 6457 WT1 1914 TIP3 H2 HT 0.417 1.008 0 + 6458 WT1 1915 TIP3 OH2 OT -0.834 15.9994 0 + 6459 WT1 1915 TIP3 H1 HT 0.417 1.008 0 + 6460 WT1 1915 TIP3 H2 HT 0.417 1.008 0 + 6461 WT1 1916 TIP3 OH2 OT -0.834 15.9994 0 + 6462 WT1 1916 TIP3 H1 HT 0.417 1.008 0 + 6463 WT1 1916 TIP3 H2 HT 0.417 1.008 0 + 6464 WT1 1917 TIP3 OH2 OT -0.834 15.9994 0 + 6465 WT1 1917 TIP3 H1 HT 0.417 1.008 0 + 6466 WT1 1917 TIP3 H2 HT 0.417 1.008 0 + 6467 WT1 1918 TIP3 OH2 OT -0.834 15.9994 0 + 6468 WT1 1918 TIP3 H1 HT 0.417 1.008 0 + 6469 WT1 1918 TIP3 H2 HT 0.417 1.008 0 + 6470 WT1 1919 TIP3 OH2 OT -0.834 15.9994 0 + 6471 WT1 1919 TIP3 H1 HT 0.417 1.008 0 + 6472 WT1 1919 TIP3 H2 HT 0.417 1.008 0 + 6473 WT1 1920 TIP3 OH2 OT -0.834 15.9994 0 + 6474 WT1 1920 TIP3 H1 HT 0.417 1.008 0 + 6475 WT1 1920 TIP3 H2 HT 0.417 1.008 0 + 6476 WT1 1921 TIP3 OH2 OT -0.834 15.9994 0 + 6477 WT1 1921 TIP3 H1 HT 0.417 1.008 0 + 6478 WT1 1921 TIP3 H2 HT 0.417 1.008 0 + 6479 WT1 1922 TIP3 OH2 OT -0.834 15.9994 0 + 6480 WT1 1922 TIP3 H1 HT 0.417 1.008 0 + 6481 WT1 1922 TIP3 H2 HT 0.417 1.008 0 + 6482 WT1 1923 TIP3 OH2 OT -0.834 15.9994 0 + 6483 WT1 1923 TIP3 H1 HT 0.417 1.008 0 + 6484 WT1 1923 TIP3 H2 HT 0.417 1.008 0 + 6485 WT1 1924 TIP3 OH2 OT -0.834 15.9994 0 + 6486 WT1 1924 TIP3 H1 HT 0.417 1.008 0 + 6487 WT1 1924 TIP3 H2 HT 0.417 1.008 0 + 6488 WT1 1925 TIP3 OH2 OT -0.834 15.9994 0 + 6489 WT1 1925 TIP3 H1 HT 0.417 1.008 0 + 6490 WT1 1925 TIP3 H2 HT 0.417 1.008 0 + 6491 WT1 1926 TIP3 OH2 OT -0.834 15.9994 0 + 6492 WT1 1926 TIP3 H1 HT 0.417 1.008 0 + 6493 WT1 1926 TIP3 H2 HT 0.417 1.008 0 + 6494 WT1 1927 TIP3 OH2 OT -0.834 15.9994 0 + 6495 WT1 1927 TIP3 H1 HT 0.417 1.008 0 + 6496 WT1 1927 TIP3 H2 HT 0.417 1.008 0 + 6497 WT1 1928 TIP3 OH2 OT -0.834 15.9994 0 + 6498 WT1 1928 TIP3 H1 HT 0.417 1.008 0 + 6499 WT1 1928 TIP3 H2 HT 0.417 1.008 0 + 6500 WT1 1929 TIP3 OH2 OT -0.834 15.9994 0 + 6501 WT1 1929 TIP3 H1 HT 0.417 1.008 0 + 6502 WT1 1929 TIP3 H2 HT 0.417 1.008 0 + 6503 WT1 1930 TIP3 OH2 OT -0.834 15.9994 0 + 6504 WT1 1930 TIP3 H1 HT 0.417 1.008 0 + 6505 WT1 1930 TIP3 H2 HT 0.417 1.008 0 + 6506 WT1 1931 TIP3 OH2 OT -0.834 15.9994 0 + 6507 WT1 1931 TIP3 H1 HT 0.417 1.008 0 + 6508 WT1 1931 TIP3 H2 HT 0.417 1.008 0 + 6509 WT1 1932 TIP3 OH2 OT -0.834 15.9994 0 + 6510 WT1 1932 TIP3 H1 HT 0.417 1.008 0 + 6511 WT1 1932 TIP3 H2 HT 0.417 1.008 0 + 6512 WT1 1933 TIP3 OH2 OT -0.834 15.9994 0 + 6513 WT1 1933 TIP3 H1 HT 0.417 1.008 0 + 6514 WT1 1933 TIP3 H2 HT 0.417 1.008 0 + 6515 WT1 1934 TIP3 OH2 OT -0.834 15.9994 0 + 6516 WT1 1934 TIP3 H1 HT 0.417 1.008 0 + 6517 WT1 1934 TIP3 H2 HT 0.417 1.008 0 + 6518 WT1 1935 TIP3 OH2 OT -0.834 15.9994 0 + 6519 WT1 1935 TIP3 H1 HT 0.417 1.008 0 + 6520 WT1 1935 TIP3 H2 HT 0.417 1.008 0 + 6521 WT1 1936 TIP3 OH2 OT -0.834 15.9994 0 + 6522 WT1 1936 TIP3 H1 HT 0.417 1.008 0 + 6523 WT1 1936 TIP3 H2 HT 0.417 1.008 0 + 6524 WT1 1937 TIP3 OH2 OT -0.834 15.9994 0 + 6525 WT1 1937 TIP3 H1 HT 0.417 1.008 0 + 6526 WT1 1937 TIP3 H2 HT 0.417 1.008 0 + 6527 WT1 1938 TIP3 OH2 OT -0.834 15.9994 0 + 6528 WT1 1938 TIP3 H1 HT 0.417 1.008 0 + 6529 WT1 1938 TIP3 H2 HT 0.417 1.008 0 + 6530 WT1 1939 TIP3 OH2 OT -0.834 15.9994 0 + 6531 WT1 1939 TIP3 H1 HT 0.417 1.008 0 + 6532 WT1 1939 TIP3 H2 HT 0.417 1.008 0 + 6533 WT1 1940 TIP3 OH2 OT -0.834 15.9994 0 + 6534 WT1 1940 TIP3 H1 HT 0.417 1.008 0 + 6535 WT1 1940 TIP3 H2 HT 0.417 1.008 0 + 6536 WT1 1941 TIP3 OH2 OT -0.834 15.9994 0 + 6537 WT1 1941 TIP3 H1 HT 0.417 1.008 0 + 6538 WT1 1941 TIP3 H2 HT 0.417 1.008 0 + 6539 WT1 1942 TIP3 OH2 OT -0.834 15.9994 0 + 6540 WT1 1942 TIP3 H1 HT 0.417 1.008 0 + 6541 WT1 1942 TIP3 H2 HT 0.417 1.008 0 + 6542 WT1 1943 TIP3 OH2 OT -0.834 15.9994 0 + 6543 WT1 1943 TIP3 H1 HT 0.417 1.008 0 + 6544 WT1 1943 TIP3 H2 HT 0.417 1.008 0 + 6545 WT1 1944 TIP3 OH2 OT -0.834 15.9994 0 + 6546 WT1 1944 TIP3 H1 HT 0.417 1.008 0 + 6547 WT1 1944 TIP3 H2 HT 0.417 1.008 0 + 6548 WT1 1945 TIP3 OH2 OT -0.834 15.9994 0 + 6549 WT1 1945 TIP3 H1 HT 0.417 1.008 0 + 6550 WT1 1945 TIP3 H2 HT 0.417 1.008 0 + 6551 WT1 1946 TIP3 OH2 OT -0.834 15.9994 0 + 6552 WT1 1946 TIP3 H1 HT 0.417 1.008 0 + 6553 WT1 1946 TIP3 H2 HT 0.417 1.008 0 + 6554 WT1 1947 TIP3 OH2 OT -0.834 15.9994 0 + 6555 WT1 1947 TIP3 H1 HT 0.417 1.008 0 + 6556 WT1 1947 TIP3 H2 HT 0.417 1.008 0 + 6557 WT1 1948 TIP3 OH2 OT -0.834 15.9994 0 + 6558 WT1 1948 TIP3 H1 HT 0.417 1.008 0 + 6559 WT1 1948 TIP3 H2 HT 0.417 1.008 0 + 6560 WT1 1949 TIP3 OH2 OT -0.834 15.9994 0 + 6561 WT1 1949 TIP3 H1 HT 0.417 1.008 0 + 6562 WT1 1949 TIP3 H2 HT 0.417 1.008 0 + 6563 WT1 1950 TIP3 OH2 OT -0.834 15.9994 0 + 6564 WT1 1950 TIP3 H1 HT 0.417 1.008 0 + 6565 WT1 1950 TIP3 H2 HT 0.417 1.008 0 + 6566 WT1 1951 TIP3 OH2 OT -0.834 15.9994 0 + 6567 WT1 1951 TIP3 H1 HT 0.417 1.008 0 + 6568 WT1 1951 TIP3 H2 HT 0.417 1.008 0 + 6569 WT1 1952 TIP3 OH2 OT -0.834 15.9994 0 + 6570 WT1 1952 TIP3 H1 HT 0.417 1.008 0 + 6571 WT1 1952 TIP3 H2 HT 0.417 1.008 0 + 6572 WT1 1953 TIP3 OH2 OT -0.834 15.9994 0 + 6573 WT1 1953 TIP3 H1 HT 0.417 1.008 0 + 6574 WT1 1953 TIP3 H2 HT 0.417 1.008 0 + 6575 WT1 1954 TIP3 OH2 OT -0.834 15.9994 0 + 6576 WT1 1954 TIP3 H1 HT 0.417 1.008 0 + 6577 WT1 1954 TIP3 H2 HT 0.417 1.008 0 + 6578 WT1 1955 TIP3 OH2 OT -0.834 15.9994 0 + 6579 WT1 1955 TIP3 H1 HT 0.417 1.008 0 + 6580 WT1 1955 TIP3 H2 HT 0.417 1.008 0 + 6581 WT1 1956 TIP3 OH2 OT -0.834 15.9994 0 + 6582 WT1 1956 TIP3 H1 HT 0.417 1.008 0 + 6583 WT1 1956 TIP3 H2 HT 0.417 1.008 0 + 6584 WT1 1957 TIP3 OH2 OT -0.834 15.9994 0 + 6585 WT1 1957 TIP3 H1 HT 0.417 1.008 0 + 6586 WT1 1957 TIP3 H2 HT 0.417 1.008 0 + 6587 WT1 1958 TIP3 OH2 OT -0.834 15.9994 0 + 6588 WT1 1958 TIP3 H1 HT 0.417 1.008 0 + 6589 WT1 1958 TIP3 H2 HT 0.417 1.008 0 + 6590 WT1 1959 TIP3 OH2 OT -0.834 15.9994 0 + 6591 WT1 1959 TIP3 H1 HT 0.417 1.008 0 + 6592 WT1 1959 TIP3 H2 HT 0.417 1.008 0 + 6593 WT1 1960 TIP3 OH2 OT -0.834 15.9994 0 + 6594 WT1 1960 TIP3 H1 HT 0.417 1.008 0 + 6595 WT1 1960 TIP3 H2 HT 0.417 1.008 0 + 6596 WT1 1961 TIP3 OH2 OT -0.834 15.9994 0 + 6597 WT1 1961 TIP3 H1 HT 0.417 1.008 0 + 6598 WT1 1961 TIP3 H2 HT 0.417 1.008 0 + 6599 WT1 1962 TIP3 OH2 OT -0.834 15.9994 0 + 6600 WT1 1962 TIP3 H1 HT 0.417 1.008 0 + 6601 WT1 1962 TIP3 H2 HT 0.417 1.008 0 + 6602 WT1 1963 TIP3 OH2 OT -0.834 15.9994 0 + 6603 WT1 1963 TIP3 H1 HT 0.417 1.008 0 + 6604 WT1 1963 TIP3 H2 HT 0.417 1.008 0 + 6605 WT1 1964 TIP3 OH2 OT -0.834 15.9994 0 + 6606 WT1 1964 TIP3 H1 HT 0.417 1.008 0 + 6607 WT1 1964 TIP3 H2 HT 0.417 1.008 0 + 6608 WT1 1965 TIP3 OH2 OT -0.834 15.9994 0 + 6609 WT1 1965 TIP3 H1 HT 0.417 1.008 0 + 6610 WT1 1965 TIP3 H2 HT 0.417 1.008 0 + 6611 WT1 1966 TIP3 OH2 OT -0.834 15.9994 0 + 6612 WT1 1966 TIP3 H1 HT 0.417 1.008 0 + 6613 WT1 1966 TIP3 H2 HT 0.417 1.008 0 + 6614 WT1 1967 TIP3 OH2 OT -0.834 15.9994 0 + 6615 WT1 1967 TIP3 H1 HT 0.417 1.008 0 + 6616 WT1 1967 TIP3 H2 HT 0.417 1.008 0 + 6617 WT1 1968 TIP3 OH2 OT -0.834 15.9994 0 + 6618 WT1 1968 TIP3 H1 HT 0.417 1.008 0 + 6619 WT1 1968 TIP3 H2 HT 0.417 1.008 0 + 6620 WT1 1969 TIP3 OH2 OT -0.834 15.9994 0 + 6621 WT1 1969 TIP3 H1 HT 0.417 1.008 0 + 6622 WT1 1969 TIP3 H2 HT 0.417 1.008 0 + 6623 WT1 1970 TIP3 OH2 OT -0.834 15.9994 0 + 6624 WT1 1970 TIP3 H1 HT 0.417 1.008 0 + 6625 WT1 1970 TIP3 H2 HT 0.417 1.008 0 + 6626 WT1 1972 TIP3 OH2 OT -0.834 15.9994 0 + 6627 WT1 1972 TIP3 H1 HT 0.417 1.008 0 + 6628 WT1 1972 TIP3 H2 HT 0.417 1.008 0 + 6629 WT1 1973 TIP3 OH2 OT -0.834 15.9994 0 + 6630 WT1 1973 TIP3 H1 HT 0.417 1.008 0 + 6631 WT1 1973 TIP3 H2 HT 0.417 1.008 0 + 6632 WT1 1974 TIP3 OH2 OT -0.834 15.9994 0 + 6633 WT1 1974 TIP3 H1 HT 0.417 1.008 0 + 6634 WT1 1974 TIP3 H2 HT 0.417 1.008 0 + 6635 WT1 1975 TIP3 OH2 OT -0.834 15.9994 0 + 6636 WT1 1975 TIP3 H1 HT 0.417 1.008 0 + 6637 WT1 1975 TIP3 H2 HT 0.417 1.008 0 + 6638 WT1 1976 TIP3 OH2 OT -0.834 15.9994 0 + 6639 WT1 1976 TIP3 H1 HT 0.417 1.008 0 + 6640 WT1 1976 TIP3 H2 HT 0.417 1.008 0 + 6641 WT1 1977 TIP3 OH2 OT -0.834 15.9994 0 + 6642 WT1 1977 TIP3 H1 HT 0.417 1.008 0 + 6643 WT1 1977 TIP3 H2 HT 0.417 1.008 0 + 6644 WT1 1978 TIP3 OH2 OT -0.834 15.9994 0 + 6645 WT1 1978 TIP3 H1 HT 0.417 1.008 0 + 6646 WT1 1978 TIP3 H2 HT 0.417 1.008 0 + 6647 WT1 1979 TIP3 OH2 OT -0.834 15.9994 0 + 6648 WT1 1979 TIP3 H1 HT 0.417 1.008 0 + 6649 WT1 1979 TIP3 H2 HT 0.417 1.008 0 + 6650 WT1 1980 TIP3 OH2 OT -0.834 15.9994 0 + 6651 WT1 1980 TIP3 H1 HT 0.417 1.008 0 + 6652 WT1 1980 TIP3 H2 HT 0.417 1.008 0 + 6653 WT1 1981 TIP3 OH2 OT -0.834 15.9994 0 + 6654 WT1 1981 TIP3 H1 HT 0.417 1.008 0 + 6655 WT1 1981 TIP3 H2 HT 0.417 1.008 0 + 6656 WT1 1982 TIP3 OH2 OT -0.834 15.9994 0 + 6657 WT1 1982 TIP3 H1 HT 0.417 1.008 0 + 6658 WT1 1982 TIP3 H2 HT 0.417 1.008 0 + 6659 WT1 1983 TIP3 OH2 OT -0.834 15.9994 0 + 6660 WT1 1983 TIP3 H1 HT 0.417 1.008 0 + 6661 WT1 1983 TIP3 H2 HT 0.417 1.008 0 + 6662 WT1 1984 TIP3 OH2 OT -0.834 15.9994 0 + 6663 WT1 1984 TIP3 H1 HT 0.417 1.008 0 + 6664 WT1 1984 TIP3 H2 HT 0.417 1.008 0 + 6665 WT1 1986 TIP3 OH2 OT -0.834 15.9994 0 + 6666 WT1 1986 TIP3 H1 HT 0.417 1.008 0 + 6667 WT1 1986 TIP3 H2 HT 0.417 1.008 0 + 6668 WT1 1987 TIP3 OH2 OT -0.834 15.9994 0 + 6669 WT1 1987 TIP3 H1 HT 0.417 1.008 0 + 6670 WT1 1987 TIP3 H2 HT 0.417 1.008 0 + 6671 WT1 1988 TIP3 OH2 OT -0.834 15.9994 0 + 6672 WT1 1988 TIP3 H1 HT 0.417 1.008 0 + 6673 WT1 1988 TIP3 H2 HT 0.417 1.008 0 + 6674 WT1 1989 TIP3 OH2 OT -0.834 15.9994 0 + 6675 WT1 1989 TIP3 H1 HT 0.417 1.008 0 + 6676 WT1 1989 TIP3 H2 HT 0.417 1.008 0 + 6677 WT1 1990 TIP3 OH2 OT -0.834 15.9994 0 + 6678 WT1 1990 TIP3 H1 HT 0.417 1.008 0 + 6679 WT1 1990 TIP3 H2 HT 0.417 1.008 0 + 6680 WT1 1991 TIP3 OH2 OT -0.834 15.9994 0 + 6681 WT1 1991 TIP3 H1 HT 0.417 1.008 0 + 6682 WT1 1991 TIP3 H2 HT 0.417 1.008 0 + 6683 WT1 1992 TIP3 OH2 OT -0.834 15.9994 0 + 6684 WT1 1992 TIP3 H1 HT 0.417 1.008 0 + 6685 WT1 1992 TIP3 H2 HT 0.417 1.008 0 + 6686 WT1 1993 TIP3 OH2 OT -0.834 15.9994 0 + 6687 WT1 1993 TIP3 H1 HT 0.417 1.008 0 + 6688 WT1 1993 TIP3 H2 HT 0.417 1.008 0 + 6689 WT1 1994 TIP3 OH2 OT -0.834 15.9994 0 + 6690 WT1 1994 TIP3 H1 HT 0.417 1.008 0 + 6691 WT1 1994 TIP3 H2 HT 0.417 1.008 0 + 6692 WT1 1995 TIP3 OH2 OT -0.834 15.9994 0 + 6693 WT1 1995 TIP3 H1 HT 0.417 1.008 0 + 6694 WT1 1995 TIP3 H2 HT 0.417 1.008 0 + 6695 WT1 1996 TIP3 OH2 OT -0.834 15.9994 0 + 6696 WT1 1996 TIP3 H1 HT 0.417 1.008 0 + 6697 WT1 1996 TIP3 H2 HT 0.417 1.008 0 + 6698 WT1 1997 TIP3 OH2 OT -0.834 15.9994 0 + 6699 WT1 1997 TIP3 H1 HT 0.417 1.008 0 + 6700 WT1 1997 TIP3 H2 HT 0.417 1.008 0 + 6701 WT1 1998 TIP3 OH2 OT -0.834 15.9994 0 + 6702 WT1 1998 TIP3 H1 HT 0.417 1.008 0 + 6703 WT1 1998 TIP3 H2 HT 0.417 1.008 0 + 6704 WT1 1999 TIP3 OH2 OT -0.834 15.9994 0 + 6705 WT1 1999 TIP3 H1 HT 0.417 1.008 0 + 6706 WT1 1999 TIP3 H2 HT 0.417 1.008 0 + 6707 WT1 2000 TIP3 OH2 OT -0.834 15.9994 0 + 6708 WT1 2000 TIP3 H1 HT 0.417 1.008 0 + 6709 WT1 2000 TIP3 H2 HT 0.417 1.008 0 + 6710 WT1 2001 TIP3 OH2 OT -0.834 15.9994 0 + 6711 WT1 2001 TIP3 H1 HT 0.417 1.008 0 + 6712 WT1 2001 TIP3 H2 HT 0.417 1.008 0 + 6713 WT1 2002 TIP3 OH2 OT -0.834 15.9994 0 + 6714 WT1 2002 TIP3 H1 HT 0.417 1.008 0 + 6715 WT1 2002 TIP3 H2 HT 0.417 1.008 0 + 6716 WT1 2003 TIP3 OH2 OT -0.834 15.9994 0 + 6717 WT1 2003 TIP3 H1 HT 0.417 1.008 0 + 6718 WT1 2003 TIP3 H2 HT 0.417 1.008 0 + 6719 WT1 2004 TIP3 OH2 OT -0.834 15.9994 0 + 6720 WT1 2004 TIP3 H1 HT 0.417 1.008 0 + 6721 WT1 2004 TIP3 H2 HT 0.417 1.008 0 + 6722 WT1 2005 TIP3 OH2 OT -0.834 15.9994 0 + 6723 WT1 2005 TIP3 H1 HT 0.417 1.008 0 + 6724 WT1 2005 TIP3 H2 HT 0.417 1.008 0 + 6725 WT1 2006 TIP3 OH2 OT -0.834 15.9994 0 + 6726 WT1 2006 TIP3 H1 HT 0.417 1.008 0 + 6727 WT1 2006 TIP3 H2 HT 0.417 1.008 0 + 6728 WT1 2007 TIP3 OH2 OT -0.834 15.9994 0 + 6729 WT1 2007 TIP3 H1 HT 0.417 1.008 0 + 6730 WT1 2007 TIP3 H2 HT 0.417 1.008 0 + 6731 WT1 2008 TIP3 OH2 OT -0.834 15.9994 0 + 6732 WT1 2008 TIP3 H1 HT 0.417 1.008 0 + 6733 WT1 2008 TIP3 H2 HT 0.417 1.008 0 + 6734 WT1 2009 TIP3 OH2 OT -0.834 15.9994 0 + 6735 WT1 2009 TIP3 H1 HT 0.417 1.008 0 + 6736 WT1 2009 TIP3 H2 HT 0.417 1.008 0 + 6737 WT1 2010 TIP3 OH2 OT -0.834 15.9994 0 + 6738 WT1 2010 TIP3 H1 HT 0.417 1.008 0 + 6739 WT1 2010 TIP3 H2 HT 0.417 1.008 0 + 6740 WT1 2011 TIP3 OH2 OT -0.834 15.9994 0 + 6741 WT1 2011 TIP3 H1 HT 0.417 1.008 0 + 6742 WT1 2011 TIP3 H2 HT 0.417 1.008 0 + 6743 WT1 2012 TIP3 OH2 OT -0.834 15.9994 0 + 6744 WT1 2012 TIP3 H1 HT 0.417 1.008 0 + 6745 WT1 2012 TIP3 H2 HT 0.417 1.008 0 + 6746 WT1 2013 TIP3 OH2 OT -0.834 15.9994 0 + 6747 WT1 2013 TIP3 H1 HT 0.417 1.008 0 + 6748 WT1 2013 TIP3 H2 HT 0.417 1.008 0 + 6749 WT1 2014 TIP3 OH2 OT -0.834 15.9994 0 + 6750 WT1 2014 TIP3 H1 HT 0.417 1.008 0 + 6751 WT1 2014 TIP3 H2 HT 0.417 1.008 0 + 6752 WT1 2015 TIP3 OH2 OT -0.834 15.9994 0 + 6753 WT1 2015 TIP3 H1 HT 0.417 1.008 0 + 6754 WT1 2015 TIP3 H2 HT 0.417 1.008 0 + 6755 WT1 2016 TIP3 OH2 OT -0.834 15.9994 0 + 6756 WT1 2016 TIP3 H1 HT 0.417 1.008 0 + 6757 WT1 2016 TIP3 H2 HT 0.417 1.008 0 + 6758 WT1 2017 TIP3 OH2 OT -0.834 15.9994 0 + 6759 WT1 2017 TIP3 H1 HT 0.417 1.008 0 + 6760 WT1 2017 TIP3 H2 HT 0.417 1.008 0 + 6761 WT1 2018 TIP3 OH2 OT -0.834 15.9994 0 + 6762 WT1 2018 TIP3 H1 HT 0.417 1.008 0 + 6763 WT1 2018 TIP3 H2 HT 0.417 1.008 0 + 6764 WT1 2019 TIP3 OH2 OT -0.834 15.9994 0 + 6765 WT1 2019 TIP3 H1 HT 0.417 1.008 0 + 6766 WT1 2019 TIP3 H2 HT 0.417 1.008 0 + 6767 WT1 2020 TIP3 OH2 OT -0.834 15.9994 0 + 6768 WT1 2020 TIP3 H1 HT 0.417 1.008 0 + 6769 WT1 2020 TIP3 H2 HT 0.417 1.008 0 + 6770 WT1 2021 TIP3 OH2 OT -0.834 15.9994 0 + 6771 WT1 2021 TIP3 H1 HT 0.417 1.008 0 + 6772 WT1 2021 TIP3 H2 HT 0.417 1.008 0 + 6773 WT1 2022 TIP3 OH2 OT -0.834 15.9994 0 + 6774 WT1 2022 TIP3 H1 HT 0.417 1.008 0 + 6775 WT1 2022 TIP3 H2 HT 0.417 1.008 0 + 6776 WT1 2023 TIP3 OH2 OT -0.834 15.9994 0 + 6777 WT1 2023 TIP3 H1 HT 0.417 1.008 0 + 6778 WT1 2023 TIP3 H2 HT 0.417 1.008 0 + 6779 WT1 2024 TIP3 OH2 OT -0.834 15.9994 0 + 6780 WT1 2024 TIP3 H1 HT 0.417 1.008 0 + 6781 WT1 2024 TIP3 H2 HT 0.417 1.008 0 + 6782 WT1 2025 TIP3 OH2 OT -0.834 15.9994 0 + 6783 WT1 2025 TIP3 H1 HT 0.417 1.008 0 + 6784 WT1 2025 TIP3 H2 HT 0.417 1.008 0 + 6785 WT1 2026 TIP3 OH2 OT -0.834 15.9994 0 + 6786 WT1 2026 TIP3 H1 HT 0.417 1.008 0 + 6787 WT1 2026 TIP3 H2 HT 0.417 1.008 0 + 6788 WT1 2028 TIP3 OH2 OT -0.834 15.9994 0 + 6789 WT1 2028 TIP3 H1 HT 0.417 1.008 0 + 6790 WT1 2028 TIP3 H2 HT 0.417 1.008 0 + 6791 WT1 2030 TIP3 OH2 OT -0.834 15.9994 0 + 6792 WT1 2030 TIP3 H1 HT 0.417 1.008 0 + 6793 WT1 2030 TIP3 H2 HT 0.417 1.008 0 + 6794 WT1 2032 TIP3 OH2 OT -0.834 15.9994 0 + 6795 WT1 2032 TIP3 H1 HT 0.417 1.008 0 + 6796 WT1 2032 TIP3 H2 HT 0.417 1.008 0 + 6797 WT1 2033 TIP3 OH2 OT -0.834 15.9994 0 + 6798 WT1 2033 TIP3 H1 HT 0.417 1.008 0 + 6799 WT1 2033 TIP3 H2 HT 0.417 1.008 0 + 6800 WT1 2035 TIP3 OH2 OT -0.834 15.9994 0 + 6801 WT1 2035 TIP3 H1 HT 0.417 1.008 0 + 6802 WT1 2035 TIP3 H2 HT 0.417 1.008 0 + 6803 WT1 2036 TIP3 OH2 OT -0.834 15.9994 0 + 6804 WT1 2036 TIP3 H1 HT 0.417 1.008 0 + 6805 WT1 2036 TIP3 H2 HT 0.417 1.008 0 + 6806 WT1 2037 TIP3 OH2 OT -0.834 15.9994 0 + 6807 WT1 2037 TIP3 H1 HT 0.417 1.008 0 + 6808 WT1 2037 TIP3 H2 HT 0.417 1.008 0 + 6809 WT1 2038 TIP3 OH2 OT -0.834 15.9994 0 + 6810 WT1 2038 TIP3 H1 HT 0.417 1.008 0 + 6811 WT1 2038 TIP3 H2 HT 0.417 1.008 0 + 6812 WT1 2039 TIP3 OH2 OT -0.834 15.9994 0 + 6813 WT1 2039 TIP3 H1 HT 0.417 1.008 0 + 6814 WT1 2039 TIP3 H2 HT 0.417 1.008 0 + 6815 WT1 2040 TIP3 OH2 OT -0.834 15.9994 0 + 6816 WT1 2040 TIP3 H1 HT 0.417 1.008 0 + 6817 WT1 2040 TIP3 H2 HT 0.417 1.008 0 + 6818 WT1 2041 TIP3 OH2 OT -0.834 15.9994 0 + 6819 WT1 2041 TIP3 H1 HT 0.417 1.008 0 + 6820 WT1 2041 TIP3 H2 HT 0.417 1.008 0 + 6821 WT1 2042 TIP3 OH2 OT -0.834 15.9994 0 + 6822 WT1 2042 TIP3 H1 HT 0.417 1.008 0 + 6823 WT1 2042 TIP3 H2 HT 0.417 1.008 0 + 6824 WT1 2043 TIP3 OH2 OT -0.834 15.9994 0 + 6825 WT1 2043 TIP3 H1 HT 0.417 1.008 0 + 6826 WT1 2043 TIP3 H2 HT 0.417 1.008 0 + 6827 WT1 2044 TIP3 OH2 OT -0.834 15.9994 0 + 6828 WT1 2044 TIP3 H1 HT 0.417 1.008 0 + 6829 WT1 2044 TIP3 H2 HT 0.417 1.008 0 + 6830 WT1 2046 TIP3 OH2 OT -0.834 15.9994 0 + 6831 WT1 2046 TIP3 H1 HT 0.417 1.008 0 + 6832 WT1 2046 TIP3 H2 HT 0.417 1.008 0 + 6833 WT1 2047 TIP3 OH2 OT -0.834 15.9994 0 + 6834 WT1 2047 TIP3 H1 HT 0.417 1.008 0 + 6835 WT1 2047 TIP3 H2 HT 0.417 1.008 0 + 6836 WT1 2049 TIP3 OH2 OT -0.834 15.9994 0 + 6837 WT1 2049 TIP3 H1 HT 0.417 1.008 0 + 6838 WT1 2049 TIP3 H2 HT 0.417 1.008 0 + 6839 WT1 2050 TIP3 OH2 OT -0.834 15.9994 0 + 6840 WT1 2050 TIP3 H1 HT 0.417 1.008 0 + 6841 WT1 2050 TIP3 H2 HT 0.417 1.008 0 + 6842 WT1 2051 TIP3 OH2 OT -0.834 15.9994 0 + 6843 WT1 2051 TIP3 H1 HT 0.417 1.008 0 + 6844 WT1 2051 TIP3 H2 HT 0.417 1.008 0 + 6845 WT1 2052 TIP3 OH2 OT -0.834 15.9994 0 + 6846 WT1 2052 TIP3 H1 HT 0.417 1.008 0 + 6847 WT1 2052 TIP3 H2 HT 0.417 1.008 0 + 6848 WT1 2053 TIP3 OH2 OT -0.834 15.9994 0 + 6849 WT1 2053 TIP3 H1 HT 0.417 1.008 0 + 6850 WT1 2053 TIP3 H2 HT 0.417 1.008 0 + 6851 WT1 2054 TIP3 OH2 OT -0.834 15.9994 0 + 6852 WT1 2054 TIP3 H1 HT 0.417 1.008 0 + 6853 WT1 2054 TIP3 H2 HT 0.417 1.008 0 + 6854 WT1 2055 TIP3 OH2 OT -0.834 15.9994 0 + 6855 WT1 2055 TIP3 H1 HT 0.417 1.008 0 + 6856 WT1 2055 TIP3 H2 HT 0.417 1.008 0 + 6857 WT1 2056 TIP3 OH2 OT -0.834 15.9994 0 + 6858 WT1 2056 TIP3 H1 HT 0.417 1.008 0 + 6859 WT1 2056 TIP3 H2 HT 0.417 1.008 0 + 6860 WT1 2057 TIP3 OH2 OT -0.834 15.9994 0 + 6861 WT1 2057 TIP3 H1 HT 0.417 1.008 0 + 6862 WT1 2057 TIP3 H2 HT 0.417 1.008 0 + 6863 WT1 2058 TIP3 OH2 OT -0.834 15.9994 0 + 6864 WT1 2058 TIP3 H1 HT 0.417 1.008 0 + 6865 WT1 2058 TIP3 H2 HT 0.417 1.008 0 + 6866 WT1 2059 TIP3 OH2 OT -0.834 15.9994 0 + 6867 WT1 2059 TIP3 H1 HT 0.417 1.008 0 + 6868 WT1 2059 TIP3 H2 HT 0.417 1.008 0 + 6869 WT1 2060 TIP3 OH2 OT -0.834 15.9994 0 + 6870 WT1 2060 TIP3 H1 HT 0.417 1.008 0 + 6871 WT1 2060 TIP3 H2 HT 0.417 1.008 0 + 6872 WT1 2061 TIP3 OH2 OT -0.834 15.9994 0 + 6873 WT1 2061 TIP3 H1 HT 0.417 1.008 0 + 6874 WT1 2061 TIP3 H2 HT 0.417 1.008 0 + 6875 WT1 2062 TIP3 OH2 OT -0.834 15.9994 0 + 6876 WT1 2062 TIP3 H1 HT 0.417 1.008 0 + 6877 WT1 2062 TIP3 H2 HT 0.417 1.008 0 + 6878 WT1 2063 TIP3 OH2 OT -0.834 15.9994 0 + 6879 WT1 2063 TIP3 H1 HT 0.417 1.008 0 + 6880 WT1 2063 TIP3 H2 HT 0.417 1.008 0 + 6881 WT1 2064 TIP3 OH2 OT -0.834 15.9994 0 + 6882 WT1 2064 TIP3 H1 HT 0.417 1.008 0 + 6883 WT1 2064 TIP3 H2 HT 0.417 1.008 0 + 6884 WT1 2065 TIP3 OH2 OT -0.834 15.9994 0 + 6885 WT1 2065 TIP3 H1 HT 0.417 1.008 0 + 6886 WT1 2065 TIP3 H2 HT 0.417 1.008 0 + 6887 WT1 2066 TIP3 OH2 OT -0.834 15.9994 0 + 6888 WT1 2066 TIP3 H1 HT 0.417 1.008 0 + 6889 WT1 2066 TIP3 H2 HT 0.417 1.008 0 + 6890 WT1 2067 TIP3 OH2 OT -0.834 15.9994 0 + 6891 WT1 2067 TIP3 H1 HT 0.417 1.008 0 + 6892 WT1 2067 TIP3 H2 HT 0.417 1.008 0 + 6893 WT1 2068 TIP3 OH2 OT -0.834 15.9994 0 + 6894 WT1 2068 TIP3 H1 HT 0.417 1.008 0 + 6895 WT1 2068 TIP3 H2 HT 0.417 1.008 0 + 6896 WT1 2069 TIP3 OH2 OT -0.834 15.9994 0 + 6897 WT1 2069 TIP3 H1 HT 0.417 1.008 0 + 6898 WT1 2069 TIP3 H2 HT 0.417 1.008 0 + 6899 WT1 2070 TIP3 OH2 OT -0.834 15.9994 0 + 6900 WT1 2070 TIP3 H1 HT 0.417 1.008 0 + 6901 WT1 2070 TIP3 H2 HT 0.417 1.008 0 + 6902 WT1 2071 TIP3 OH2 OT -0.834 15.9994 0 + 6903 WT1 2071 TIP3 H1 HT 0.417 1.008 0 + 6904 WT1 2071 TIP3 H2 HT 0.417 1.008 0 + 6905 WT1 2072 TIP3 OH2 OT -0.834 15.9994 0 + 6906 WT1 2072 TIP3 H1 HT 0.417 1.008 0 + 6907 WT1 2072 TIP3 H2 HT 0.417 1.008 0 + 6908 WT1 2073 TIP3 OH2 OT -0.834 15.9994 0 + 6909 WT1 2073 TIP3 H1 HT 0.417 1.008 0 + 6910 WT1 2073 TIP3 H2 HT 0.417 1.008 0 + 6911 WT1 2074 TIP3 OH2 OT -0.834 15.9994 0 + 6912 WT1 2074 TIP3 H1 HT 0.417 1.008 0 + 6913 WT1 2074 TIP3 H2 HT 0.417 1.008 0 + 6914 WT1 2076 TIP3 OH2 OT -0.834 15.9994 0 + 6915 WT1 2076 TIP3 H1 HT 0.417 1.008 0 + 6916 WT1 2076 TIP3 H2 HT 0.417 1.008 0 + 6917 WT1 2077 TIP3 OH2 OT -0.834 15.9994 0 + 6918 WT1 2077 TIP3 H1 HT 0.417 1.008 0 + 6919 WT1 2077 TIP3 H2 HT 0.417 1.008 0 + 6920 WT1 2078 TIP3 OH2 OT -0.834 15.9994 0 + 6921 WT1 2078 TIP3 H1 HT 0.417 1.008 0 + 6922 WT1 2078 TIP3 H2 HT 0.417 1.008 0 + 6923 WT1 2079 TIP3 OH2 OT -0.834 15.9994 0 + 6924 WT1 2079 TIP3 H1 HT 0.417 1.008 0 + 6925 WT1 2079 TIP3 H2 HT 0.417 1.008 0 + 6926 WT1 2080 TIP3 OH2 OT -0.834 15.9994 0 + 6927 WT1 2080 TIP3 H1 HT 0.417 1.008 0 + 6928 WT1 2080 TIP3 H2 HT 0.417 1.008 0 + 6929 WT1 2081 TIP3 OH2 OT -0.834 15.9994 0 + 6930 WT1 2081 TIP3 H1 HT 0.417 1.008 0 + 6931 WT1 2081 TIP3 H2 HT 0.417 1.008 0 + 6932 WT1 2082 TIP3 OH2 OT -0.834 15.9994 0 + 6933 WT1 2082 TIP3 H1 HT 0.417 1.008 0 + 6934 WT1 2082 TIP3 H2 HT 0.417 1.008 0 + 6935 WT1 2083 TIP3 OH2 OT -0.834 15.9994 0 + 6936 WT1 2083 TIP3 H1 HT 0.417 1.008 0 + 6937 WT1 2083 TIP3 H2 HT 0.417 1.008 0 + 6938 WT1 2084 TIP3 OH2 OT -0.834 15.9994 0 + 6939 WT1 2084 TIP3 H1 HT 0.417 1.008 0 + 6940 WT1 2084 TIP3 H2 HT 0.417 1.008 0 + 6941 WT1 2086 TIP3 OH2 OT -0.834 15.9994 0 + 6942 WT1 2086 TIP3 H1 HT 0.417 1.008 0 + 6943 WT1 2086 TIP3 H2 HT 0.417 1.008 0 + 6944 WT1 2087 TIP3 OH2 OT -0.834 15.9994 0 + 6945 WT1 2087 TIP3 H1 HT 0.417 1.008 0 + 6946 WT1 2087 TIP3 H2 HT 0.417 1.008 0 + 6947 WT1 2088 TIP3 OH2 OT -0.834 15.9994 0 + 6948 WT1 2088 TIP3 H1 HT 0.417 1.008 0 + 6949 WT1 2088 TIP3 H2 HT 0.417 1.008 0 + 6950 WT1 2089 TIP3 OH2 OT -0.834 15.9994 0 + 6951 WT1 2089 TIP3 H1 HT 0.417 1.008 0 + 6952 WT1 2089 TIP3 H2 HT 0.417 1.008 0 + 6953 WT1 2090 TIP3 OH2 OT -0.834 15.9994 0 + 6954 WT1 2090 TIP3 H1 HT 0.417 1.008 0 + 6955 WT1 2090 TIP3 H2 HT 0.417 1.008 0 + 6956 WT1 2091 TIP3 OH2 OT -0.834 15.9994 0 + 6957 WT1 2091 TIP3 H1 HT 0.417 1.008 0 + 6958 WT1 2091 TIP3 H2 HT 0.417 1.008 0 + 6959 WT1 2092 TIP3 OH2 OT -0.834 15.9994 0 + 6960 WT1 2092 TIP3 H1 HT 0.417 1.008 0 + 6961 WT1 2092 TIP3 H2 HT 0.417 1.008 0 + 6962 WT1 2093 TIP3 OH2 OT -0.834 15.9994 0 + 6963 WT1 2093 TIP3 H1 HT 0.417 1.008 0 + 6964 WT1 2093 TIP3 H2 HT 0.417 1.008 0 + 6965 WT1 2094 TIP3 OH2 OT -0.834 15.9994 0 + 6966 WT1 2094 TIP3 H1 HT 0.417 1.008 0 + 6967 WT1 2094 TIP3 H2 HT 0.417 1.008 0 + 6968 WT1 2095 TIP3 OH2 OT -0.834 15.9994 0 + 6969 WT1 2095 TIP3 H1 HT 0.417 1.008 0 + 6970 WT1 2095 TIP3 H2 HT 0.417 1.008 0 + 6971 WT1 2096 TIP3 OH2 OT -0.834 15.9994 0 + 6972 WT1 2096 TIP3 H1 HT 0.417 1.008 0 + 6973 WT1 2096 TIP3 H2 HT 0.417 1.008 0 + 6974 WT1 2097 TIP3 OH2 OT -0.834 15.9994 0 + 6975 WT1 2097 TIP3 H1 HT 0.417 1.008 0 + 6976 WT1 2097 TIP3 H2 HT 0.417 1.008 0 + 6977 WT1 2098 TIP3 OH2 OT -0.834 15.9994 0 + 6978 WT1 2098 TIP3 H1 HT 0.417 1.008 0 + 6979 WT1 2098 TIP3 H2 HT 0.417 1.008 0 + 6980 WT1 2099 TIP3 OH2 OT -0.834 15.9994 0 + 6981 WT1 2099 TIP3 H1 HT 0.417 1.008 0 + 6982 WT1 2099 TIP3 H2 HT 0.417 1.008 0 + 6983 WT1 2100 TIP3 OH2 OT -0.834 15.9994 0 + 6984 WT1 2100 TIP3 H1 HT 0.417 1.008 0 + 6985 WT1 2100 TIP3 H2 HT 0.417 1.008 0 + 6986 WT1 2102 TIP3 OH2 OT -0.834 15.9994 0 + 6987 WT1 2102 TIP3 H1 HT 0.417 1.008 0 + 6988 WT1 2102 TIP3 H2 HT 0.417 1.008 0 + 6989 WT1 2103 TIP3 OH2 OT -0.834 15.9994 0 + 6990 WT1 2103 TIP3 H1 HT 0.417 1.008 0 + 6991 WT1 2103 TIP3 H2 HT 0.417 1.008 0 + 6992 WT1 2104 TIP3 OH2 OT -0.834 15.9994 0 + 6993 WT1 2104 TIP3 H1 HT 0.417 1.008 0 + 6994 WT1 2104 TIP3 H2 HT 0.417 1.008 0 + 6995 WT1 2105 TIP3 OH2 OT -0.834 15.9994 0 + 6996 WT1 2105 TIP3 H1 HT 0.417 1.008 0 + 6997 WT1 2105 TIP3 H2 HT 0.417 1.008 0 + 6998 WT1 2106 TIP3 OH2 OT -0.834 15.9994 0 + 6999 WT1 2106 TIP3 H1 HT 0.417 1.008 0 + 7000 WT1 2106 TIP3 H2 HT 0.417 1.008 0 + 7001 WT1 2107 TIP3 OH2 OT -0.834 15.9994 0 + 7002 WT1 2107 TIP3 H1 HT 0.417 1.008 0 + 7003 WT1 2107 TIP3 H2 HT 0.417 1.008 0 + 7004 WT1 2108 TIP3 OH2 OT -0.834 15.9994 0 + 7005 WT1 2108 TIP3 H1 HT 0.417 1.008 0 + 7006 WT1 2108 TIP3 H2 HT 0.417 1.008 0 + 7007 WT1 2109 TIP3 OH2 OT -0.834 15.9994 0 + 7008 WT1 2109 TIP3 H1 HT 0.417 1.008 0 + 7009 WT1 2109 TIP3 H2 HT 0.417 1.008 0 + 7010 WT1 2110 TIP3 OH2 OT -0.834 15.9994 0 + 7011 WT1 2110 TIP3 H1 HT 0.417 1.008 0 + 7012 WT1 2110 TIP3 H2 HT 0.417 1.008 0 + 7013 WT1 2111 TIP3 OH2 OT -0.834 15.9994 0 + 7014 WT1 2111 TIP3 H1 HT 0.417 1.008 0 + 7015 WT1 2111 TIP3 H2 HT 0.417 1.008 0 + 7016 WT1 2112 TIP3 OH2 OT -0.834 15.9994 0 + 7017 WT1 2112 TIP3 H1 HT 0.417 1.008 0 + 7018 WT1 2112 TIP3 H2 HT 0.417 1.008 0 + 7019 WT1 2113 TIP3 OH2 OT -0.834 15.9994 0 + 7020 WT1 2113 TIP3 H1 HT 0.417 1.008 0 + 7021 WT1 2113 TIP3 H2 HT 0.417 1.008 0 + 7022 WT1 2114 TIP3 OH2 OT -0.834 15.9994 0 + 7023 WT1 2114 TIP3 H1 HT 0.417 1.008 0 + 7024 WT1 2114 TIP3 H2 HT 0.417 1.008 0 + 7025 WT1 2115 TIP3 OH2 OT -0.834 15.9994 0 + 7026 WT1 2115 TIP3 H1 HT 0.417 1.008 0 + 7027 WT1 2115 TIP3 H2 HT 0.417 1.008 0 + 7028 WT1 2116 TIP3 OH2 OT -0.834 15.9994 0 + 7029 WT1 2116 TIP3 H1 HT 0.417 1.008 0 + 7030 WT1 2116 TIP3 H2 HT 0.417 1.008 0 + 7031 WT1 2117 TIP3 OH2 OT -0.834 15.9994 0 + 7032 WT1 2117 TIP3 H1 HT 0.417 1.008 0 + 7033 WT1 2117 TIP3 H2 HT 0.417 1.008 0 + 7034 WT1 2118 TIP3 OH2 OT -0.834 15.9994 0 + 7035 WT1 2118 TIP3 H1 HT 0.417 1.008 0 + 7036 WT1 2118 TIP3 H2 HT 0.417 1.008 0 + 7037 WT1 2119 TIP3 OH2 OT -0.834 15.9994 0 + 7038 WT1 2119 TIP3 H1 HT 0.417 1.008 0 + 7039 WT1 2119 TIP3 H2 HT 0.417 1.008 0 + 7040 WT1 2120 TIP3 OH2 OT -0.834 15.9994 0 + 7041 WT1 2120 TIP3 H1 HT 0.417 1.008 0 + 7042 WT1 2120 TIP3 H2 HT 0.417 1.008 0 + 7043 WT1 2121 TIP3 OH2 OT -0.834 15.9994 0 + 7044 WT1 2121 TIP3 H1 HT 0.417 1.008 0 + 7045 WT1 2121 TIP3 H2 HT 0.417 1.008 0 + 7046 WT1 2122 TIP3 OH2 OT -0.834 15.9994 0 + 7047 WT1 2122 TIP3 H1 HT 0.417 1.008 0 + 7048 WT1 2122 TIP3 H2 HT 0.417 1.008 0 + 7049 WT1 2123 TIP3 OH2 OT -0.834 15.9994 0 + 7050 WT1 2123 TIP3 H1 HT 0.417 1.008 0 + 7051 WT1 2123 TIP3 H2 HT 0.417 1.008 0 + 7052 WT1 2124 TIP3 OH2 OT -0.834 15.9994 0 + 7053 WT1 2124 TIP3 H1 HT 0.417 1.008 0 + 7054 WT1 2124 TIP3 H2 HT 0.417 1.008 0 + 7055 WT1 2125 TIP3 OH2 OT -0.834 15.9994 0 + 7056 WT1 2125 TIP3 H1 HT 0.417 1.008 0 + 7057 WT1 2125 TIP3 H2 HT 0.417 1.008 0 + 7058 WT1 2126 TIP3 OH2 OT -0.834 15.9994 0 + 7059 WT1 2126 TIP3 H1 HT 0.417 1.008 0 + 7060 WT1 2126 TIP3 H2 HT 0.417 1.008 0 + 7061 WT1 2127 TIP3 OH2 OT -0.834 15.9994 0 + 7062 WT1 2127 TIP3 H1 HT 0.417 1.008 0 + 7063 WT1 2127 TIP3 H2 HT 0.417 1.008 0 + 7064 WT1 2128 TIP3 OH2 OT -0.834 15.9994 0 + 7065 WT1 2128 TIP3 H1 HT 0.417 1.008 0 + 7066 WT1 2128 TIP3 H2 HT 0.417 1.008 0 + 7067 WT1 2129 TIP3 OH2 OT -0.834 15.9994 0 + 7068 WT1 2129 TIP3 H1 HT 0.417 1.008 0 + 7069 WT1 2129 TIP3 H2 HT 0.417 1.008 0 + 7070 WT1 2130 TIP3 OH2 OT -0.834 15.9994 0 + 7071 WT1 2130 TIP3 H1 HT 0.417 1.008 0 + 7072 WT1 2130 TIP3 H2 HT 0.417 1.008 0 + 7073 WT1 2131 TIP3 OH2 OT -0.834 15.9994 0 + 7074 WT1 2131 TIP3 H1 HT 0.417 1.008 0 + 7075 WT1 2131 TIP3 H2 HT 0.417 1.008 0 + 7076 WT1 2132 TIP3 OH2 OT -0.834 15.9994 0 + 7077 WT1 2132 TIP3 H1 HT 0.417 1.008 0 + 7078 WT1 2132 TIP3 H2 HT 0.417 1.008 0 + 7079 WT1 2133 TIP3 OH2 OT -0.834 15.9994 0 + 7080 WT1 2133 TIP3 H1 HT 0.417 1.008 0 + 7081 WT1 2133 TIP3 H2 HT 0.417 1.008 0 + 7082 WT1 2134 TIP3 OH2 OT -0.834 15.9994 0 + 7083 WT1 2134 TIP3 H1 HT 0.417 1.008 0 + 7084 WT1 2134 TIP3 H2 HT 0.417 1.008 0 + 7085 WT1 2135 TIP3 OH2 OT -0.834 15.9994 0 + 7086 WT1 2135 TIP3 H1 HT 0.417 1.008 0 + 7087 WT1 2135 TIP3 H2 HT 0.417 1.008 0 + 7088 WT1 2136 TIP3 OH2 OT -0.834 15.9994 0 + 7089 WT1 2136 TIP3 H1 HT 0.417 1.008 0 + 7090 WT1 2136 TIP3 H2 HT 0.417 1.008 0 + 7091 WT1 2137 TIP3 OH2 OT -0.834 15.9994 0 + 7092 WT1 2137 TIP3 H1 HT 0.417 1.008 0 + 7093 WT1 2137 TIP3 H2 HT 0.417 1.008 0 + 7094 WT1 2138 TIP3 OH2 OT -0.834 15.9994 0 + 7095 WT1 2138 TIP3 H1 HT 0.417 1.008 0 + 7096 WT1 2138 TIP3 H2 HT 0.417 1.008 0 + 7097 WT1 2139 TIP3 OH2 OT -0.834 15.9994 0 + 7098 WT1 2139 TIP3 H1 HT 0.417 1.008 0 + 7099 WT1 2139 TIP3 H2 HT 0.417 1.008 0 + 7100 WT1 2140 TIP3 OH2 OT -0.834 15.9994 0 + 7101 WT1 2140 TIP3 H1 HT 0.417 1.008 0 + 7102 WT1 2140 TIP3 H2 HT 0.417 1.008 0 + 7103 WT1 2142 TIP3 OH2 OT -0.834 15.9994 0 + 7104 WT1 2142 TIP3 H1 HT 0.417 1.008 0 + 7105 WT1 2142 TIP3 H2 HT 0.417 1.008 0 + 7106 WT1 2143 TIP3 OH2 OT -0.834 15.9994 0 + 7107 WT1 2143 TIP3 H1 HT 0.417 1.008 0 + 7108 WT1 2143 TIP3 H2 HT 0.417 1.008 0 + 7109 WT1 2144 TIP3 OH2 OT -0.834 15.9994 0 + 7110 WT1 2144 TIP3 H1 HT 0.417 1.008 0 + 7111 WT1 2144 TIP3 H2 HT 0.417 1.008 0 + 7112 WT1 2145 TIP3 OH2 OT -0.834 15.9994 0 + 7113 WT1 2145 TIP3 H1 HT 0.417 1.008 0 + 7114 WT1 2145 TIP3 H2 HT 0.417 1.008 0 + 7115 WT1 2146 TIP3 OH2 OT -0.834 15.9994 0 + 7116 WT1 2146 TIP3 H1 HT 0.417 1.008 0 + 7117 WT1 2146 TIP3 H2 HT 0.417 1.008 0 + 7118 WT1 2147 TIP3 OH2 OT -0.834 15.9994 0 + 7119 WT1 2147 TIP3 H1 HT 0.417 1.008 0 + 7120 WT1 2147 TIP3 H2 HT 0.417 1.008 0 + 7121 WT1 2148 TIP3 OH2 OT -0.834 15.9994 0 + 7122 WT1 2148 TIP3 H1 HT 0.417 1.008 0 + 7123 WT1 2148 TIP3 H2 HT 0.417 1.008 0 + 7124 WT1 2149 TIP3 OH2 OT -0.834 15.9994 0 + 7125 WT1 2149 TIP3 H1 HT 0.417 1.008 0 + 7126 WT1 2149 TIP3 H2 HT 0.417 1.008 0 + 7127 WT1 2150 TIP3 OH2 OT -0.834 15.9994 0 + 7128 WT1 2150 TIP3 H1 HT 0.417 1.008 0 + 7129 WT1 2150 TIP3 H2 HT 0.417 1.008 0 + 7130 WT1 2151 TIP3 OH2 OT -0.834 15.9994 0 + 7131 WT1 2151 TIP3 H1 HT 0.417 1.008 0 + 7132 WT1 2151 TIP3 H2 HT 0.417 1.008 0 + 7133 WT1 2152 TIP3 OH2 OT -0.834 15.9994 0 + 7134 WT1 2152 TIP3 H1 HT 0.417 1.008 0 + 7135 WT1 2152 TIP3 H2 HT 0.417 1.008 0 + 7136 WT1 2153 TIP3 OH2 OT -0.834 15.9994 0 + 7137 WT1 2153 TIP3 H1 HT 0.417 1.008 0 + 7138 WT1 2153 TIP3 H2 HT 0.417 1.008 0 + 7139 WT1 2154 TIP3 OH2 OT -0.834 15.9994 0 + 7140 WT1 2154 TIP3 H1 HT 0.417 1.008 0 + 7141 WT1 2154 TIP3 H2 HT 0.417 1.008 0 + 7142 WT1 2155 TIP3 OH2 OT -0.834 15.9994 0 + 7143 WT1 2155 TIP3 H1 HT 0.417 1.008 0 + 7144 WT1 2155 TIP3 H2 HT 0.417 1.008 0 + 7145 WT1 2156 TIP3 OH2 OT -0.834 15.9994 0 + 7146 WT1 2156 TIP3 H1 HT 0.417 1.008 0 + 7147 WT1 2156 TIP3 H2 HT 0.417 1.008 0 + 7148 WT1 2157 TIP3 OH2 OT -0.834 15.9994 0 + 7149 WT1 2157 TIP3 H1 HT 0.417 1.008 0 + 7150 WT1 2157 TIP3 H2 HT 0.417 1.008 0 + 7151 WT1 2158 TIP3 OH2 OT -0.834 15.9994 0 + 7152 WT1 2158 TIP3 H1 HT 0.417 1.008 0 + 7153 WT1 2158 TIP3 H2 HT 0.417 1.008 0 + 7154 WT1 2159 TIP3 OH2 OT -0.834 15.9994 0 + 7155 WT1 2159 TIP3 H1 HT 0.417 1.008 0 + 7156 WT1 2159 TIP3 H2 HT 0.417 1.008 0 + 7157 WT1 2160 TIP3 OH2 OT -0.834 15.9994 0 + 7158 WT1 2160 TIP3 H1 HT 0.417 1.008 0 + 7159 WT1 2160 TIP3 H2 HT 0.417 1.008 0 + 7160 WT1 2161 TIP3 OH2 OT -0.834 15.9994 0 + 7161 WT1 2161 TIP3 H1 HT 0.417 1.008 0 + 7162 WT1 2161 TIP3 H2 HT 0.417 1.008 0 + 7163 WT1 2162 TIP3 OH2 OT -0.834 15.9994 0 + 7164 WT1 2162 TIP3 H1 HT 0.417 1.008 0 + 7165 WT1 2162 TIP3 H2 HT 0.417 1.008 0 + 7166 WT1 2163 TIP3 OH2 OT -0.834 15.9994 0 + 7167 WT1 2163 TIP3 H1 HT 0.417 1.008 0 + 7168 WT1 2163 TIP3 H2 HT 0.417 1.008 0 + 7169 WT1 2165 TIP3 OH2 OT -0.834 15.9994 0 + 7170 WT1 2165 TIP3 H1 HT 0.417 1.008 0 + 7171 WT1 2165 TIP3 H2 HT 0.417 1.008 0 + 7172 WT1 2166 TIP3 OH2 OT -0.834 15.9994 0 + 7173 WT1 2166 TIP3 H1 HT 0.417 1.008 0 + 7174 WT1 2166 TIP3 H2 HT 0.417 1.008 0 + 7175 WT1 2167 TIP3 OH2 OT -0.834 15.9994 0 + 7176 WT1 2167 TIP3 H1 HT 0.417 1.008 0 + 7177 WT1 2167 TIP3 H2 HT 0.417 1.008 0 + 7178 WT1 2168 TIP3 OH2 OT -0.834 15.9994 0 + 7179 WT1 2168 TIP3 H1 HT 0.417 1.008 0 + 7180 WT1 2168 TIP3 H2 HT 0.417 1.008 0 + 7181 WT1 2169 TIP3 OH2 OT -0.834 15.9994 0 + 7182 WT1 2169 TIP3 H1 HT 0.417 1.008 0 + 7183 WT1 2169 TIP3 H2 HT 0.417 1.008 0 + 7184 WT1 2170 TIP3 OH2 OT -0.834 15.9994 0 + 7185 WT1 2170 TIP3 H1 HT 0.417 1.008 0 + 7186 WT1 2170 TIP3 H2 HT 0.417 1.008 0 + 7187 WT1 2171 TIP3 OH2 OT -0.834 15.9994 0 + 7188 WT1 2171 TIP3 H1 HT 0.417 1.008 0 + 7189 WT1 2171 TIP3 H2 HT 0.417 1.008 0 + 7190 WT1 2172 TIP3 OH2 OT -0.834 15.9994 0 + 7191 WT1 2172 TIP3 H1 HT 0.417 1.008 0 + 7192 WT1 2172 TIP3 H2 HT 0.417 1.008 0 + 7193 WT1 2173 TIP3 OH2 OT -0.834 15.9994 0 + 7194 WT1 2173 TIP3 H1 HT 0.417 1.008 0 + 7195 WT1 2173 TIP3 H2 HT 0.417 1.008 0 + 7196 WT1 2174 TIP3 OH2 OT -0.834 15.9994 0 + 7197 WT1 2174 TIP3 H1 HT 0.417 1.008 0 + 7198 WT1 2174 TIP3 H2 HT 0.417 1.008 0 + 7199 WT1 2175 TIP3 OH2 OT -0.834 15.9994 0 + 7200 WT1 2175 TIP3 H1 HT 0.417 1.008 0 + 7201 WT1 2175 TIP3 H2 HT 0.417 1.008 0 + 7202 WT1 2176 TIP3 OH2 OT -0.834 15.9994 0 + 7203 WT1 2176 TIP3 H1 HT 0.417 1.008 0 + 7204 WT1 2176 TIP3 H2 HT 0.417 1.008 0 + 7205 WT1 2177 TIP3 OH2 OT -0.834 15.9994 0 + 7206 WT1 2177 TIP3 H1 HT 0.417 1.008 0 + 7207 WT1 2177 TIP3 H2 HT 0.417 1.008 0 + 7208 WT1 2178 TIP3 OH2 OT -0.834 15.9994 0 + 7209 WT1 2178 TIP3 H1 HT 0.417 1.008 0 + 7210 WT1 2178 TIP3 H2 HT 0.417 1.008 0 + 7211 WT1 2180 TIP3 OH2 OT -0.834 15.9994 0 + 7212 WT1 2180 TIP3 H1 HT 0.417 1.008 0 + 7213 WT1 2180 TIP3 H2 HT 0.417 1.008 0 + 7214 WT1 2181 TIP3 OH2 OT -0.834 15.9994 0 + 7215 WT1 2181 TIP3 H1 HT 0.417 1.008 0 + 7216 WT1 2181 TIP3 H2 HT 0.417 1.008 0 + 7217 WT1 2182 TIP3 OH2 OT -0.834 15.9994 0 + 7218 WT1 2182 TIP3 H1 HT 0.417 1.008 0 + 7219 WT1 2182 TIP3 H2 HT 0.417 1.008 0 + 7220 WT1 2183 TIP3 OH2 OT -0.834 15.9994 0 + 7221 WT1 2183 TIP3 H1 HT 0.417 1.008 0 + 7222 WT1 2183 TIP3 H2 HT 0.417 1.008 0 + 7223 WT1 2184 TIP3 OH2 OT -0.834 15.9994 0 + 7224 WT1 2184 TIP3 H1 HT 0.417 1.008 0 + 7225 WT1 2184 TIP3 H2 HT 0.417 1.008 0 + 7226 WT1 2185 TIP3 OH2 OT -0.834 15.9994 0 + 7227 WT1 2185 TIP3 H1 HT 0.417 1.008 0 + 7228 WT1 2185 TIP3 H2 HT 0.417 1.008 0 + 7229 WT1 2186 TIP3 OH2 OT -0.834 15.9994 0 + 7230 WT1 2186 TIP3 H1 HT 0.417 1.008 0 + 7231 WT1 2186 TIP3 H2 HT 0.417 1.008 0 + 7232 WT1 2187 TIP3 OH2 OT -0.834 15.9994 0 + 7233 WT1 2187 TIP3 H1 HT 0.417 1.008 0 + 7234 WT1 2187 TIP3 H2 HT 0.417 1.008 0 + 7235 WT1 2188 TIP3 OH2 OT -0.834 15.9994 0 + 7236 WT1 2188 TIP3 H1 HT 0.417 1.008 0 + 7237 WT1 2188 TIP3 H2 HT 0.417 1.008 0 + 7238 WT1 2189 TIP3 OH2 OT -0.834 15.9994 0 + 7239 WT1 2189 TIP3 H1 HT 0.417 1.008 0 + 7240 WT1 2189 TIP3 H2 HT 0.417 1.008 0 + 7241 WT1 2190 TIP3 OH2 OT -0.834 15.9994 0 + 7242 WT1 2190 TIP3 H1 HT 0.417 1.008 0 + 7243 WT1 2190 TIP3 H2 HT 0.417 1.008 0 + 7244 WT1 2191 TIP3 OH2 OT -0.834 15.9994 0 + 7245 WT1 2191 TIP3 H1 HT 0.417 1.008 0 + 7246 WT1 2191 TIP3 H2 HT 0.417 1.008 0 + 7247 WT1 2192 TIP3 OH2 OT -0.834 15.9994 0 + 7248 WT1 2192 TIP3 H1 HT 0.417 1.008 0 + 7249 WT1 2192 TIP3 H2 HT 0.417 1.008 0 + 7250 WT1 2193 TIP3 OH2 OT -0.834 15.9994 0 + 7251 WT1 2193 TIP3 H1 HT 0.417 1.008 0 + 7252 WT1 2193 TIP3 H2 HT 0.417 1.008 0 + 7253 WT1 2194 TIP3 OH2 OT -0.834 15.9994 0 + 7254 WT1 2194 TIP3 H1 HT 0.417 1.008 0 + 7255 WT1 2194 TIP3 H2 HT 0.417 1.008 0 + 7256 WT1 2195 TIP3 OH2 OT -0.834 15.9994 0 + 7257 WT1 2195 TIP3 H1 HT 0.417 1.008 0 + 7258 WT1 2195 TIP3 H2 HT 0.417 1.008 0 + 7259 WT1 2196 TIP3 OH2 OT -0.834 15.9994 0 + 7260 WT1 2196 TIP3 H1 HT 0.417 1.008 0 + 7261 WT1 2196 TIP3 H2 HT 0.417 1.008 0 + 7262 WT1 2197 TIP3 OH2 OT -0.834 15.9994 0 + 7263 WT1 2197 TIP3 H1 HT 0.417 1.008 0 + 7264 WT1 2197 TIP3 H2 HT 0.417 1.008 0 + 7265 WT1 2198 TIP3 OH2 OT -0.834 15.9994 0 + 7266 WT1 2198 TIP3 H1 HT 0.417 1.008 0 + 7267 WT1 2198 TIP3 H2 HT 0.417 1.008 0 + 7268 WT1 2199 TIP3 OH2 OT -0.834 15.9994 0 + 7269 WT1 2199 TIP3 H1 HT 0.417 1.008 0 + 7270 WT1 2199 TIP3 H2 HT 0.417 1.008 0 + 7271 WT1 2200 TIP3 OH2 OT -0.834 15.9994 0 + 7272 WT1 2200 TIP3 H1 HT 0.417 1.008 0 + 7273 WT1 2200 TIP3 H2 HT 0.417 1.008 0 + 7274 WT1 2201 TIP3 OH2 OT -0.834 15.9994 0 + 7275 WT1 2201 TIP3 H1 HT 0.417 1.008 0 + 7276 WT1 2201 TIP3 H2 HT 0.417 1.008 0 + 7277 WT1 2202 TIP3 OH2 OT -0.834 15.9994 0 + 7278 WT1 2202 TIP3 H1 HT 0.417 1.008 0 + 7279 WT1 2202 TIP3 H2 HT 0.417 1.008 0 + 7280 WT1 2203 TIP3 OH2 OT -0.834 15.9994 0 + 7281 WT1 2203 TIP3 H1 HT 0.417 1.008 0 + 7282 WT1 2203 TIP3 H2 HT 0.417 1.008 0 + 7283 WT1 2204 TIP3 OH2 OT -0.834 15.9994 0 + 7284 WT1 2204 TIP3 H1 HT 0.417 1.008 0 + 7285 WT1 2204 TIP3 H2 HT 0.417 1.008 0 + 7286 WT1 2205 TIP3 OH2 OT -0.834 15.9994 0 + 7287 WT1 2205 TIP3 H1 HT 0.417 1.008 0 + 7288 WT1 2205 TIP3 H2 HT 0.417 1.008 0 + 7289 WT1 2206 TIP3 OH2 OT -0.834 15.9994 0 + 7290 WT1 2206 TIP3 H1 HT 0.417 1.008 0 + 7291 WT1 2206 TIP3 H2 HT 0.417 1.008 0 + 7292 WT1 2207 TIP3 OH2 OT -0.834 15.9994 0 + 7293 WT1 2207 TIP3 H1 HT 0.417 1.008 0 + 7294 WT1 2207 TIP3 H2 HT 0.417 1.008 0 + 7295 WT1 2208 TIP3 OH2 OT -0.834 15.9994 0 + 7296 WT1 2208 TIP3 H1 HT 0.417 1.008 0 + 7297 WT1 2208 TIP3 H2 HT 0.417 1.008 0 + 7298 WT1 2209 TIP3 OH2 OT -0.834 15.9994 0 + 7299 WT1 2209 TIP3 H1 HT 0.417 1.008 0 + 7300 WT1 2209 TIP3 H2 HT 0.417 1.008 0 + 7301 WT1 2210 TIP3 OH2 OT -0.834 15.9994 0 + 7302 WT1 2210 TIP3 H1 HT 0.417 1.008 0 + 7303 WT1 2210 TIP3 H2 HT 0.417 1.008 0 + 7304 WT1 2211 TIP3 OH2 OT -0.834 15.9994 0 + 7305 WT1 2211 TIP3 H1 HT 0.417 1.008 0 + 7306 WT1 2211 TIP3 H2 HT 0.417 1.008 0 + 7307 WT1 2212 TIP3 OH2 OT -0.834 15.9994 0 + 7308 WT1 2212 TIP3 H1 HT 0.417 1.008 0 + 7309 WT1 2212 TIP3 H2 HT 0.417 1.008 0 + 7310 WT1 2213 TIP3 OH2 OT -0.834 15.9994 0 + 7311 WT1 2213 TIP3 H1 HT 0.417 1.008 0 + 7312 WT1 2213 TIP3 H2 HT 0.417 1.008 0 + 7313 WT1 2214 TIP3 OH2 OT -0.834 15.9994 0 + 7314 WT1 2214 TIP3 H1 HT 0.417 1.008 0 + 7315 WT1 2214 TIP3 H2 HT 0.417 1.008 0 + 7316 WT1 2215 TIP3 OH2 OT -0.834 15.9994 0 + 7317 WT1 2215 TIP3 H1 HT 0.417 1.008 0 + 7318 WT1 2215 TIP3 H2 HT 0.417 1.008 0 + 7319 WT1 2216 TIP3 OH2 OT -0.834 15.9994 0 + 7320 WT1 2216 TIP3 H1 HT 0.417 1.008 0 + 7321 WT1 2216 TIP3 H2 HT 0.417 1.008 0 + 7322 WT1 2217 TIP3 OH2 OT -0.834 15.9994 0 + 7323 WT1 2217 TIP3 H1 HT 0.417 1.008 0 + 7324 WT1 2217 TIP3 H2 HT 0.417 1.008 0 + 7325 WT1 2218 TIP3 OH2 OT -0.834 15.9994 0 + 7326 WT1 2218 TIP3 H1 HT 0.417 1.008 0 + 7327 WT1 2218 TIP3 H2 HT 0.417 1.008 0 + 7328 WT1 2219 TIP3 OH2 OT -0.834 15.9994 0 + 7329 WT1 2219 TIP3 H1 HT 0.417 1.008 0 + 7330 WT1 2219 TIP3 H2 HT 0.417 1.008 0 + 7331 WT1 2220 TIP3 OH2 OT -0.834 15.9994 0 + 7332 WT1 2220 TIP3 H1 HT 0.417 1.008 0 + 7333 WT1 2220 TIP3 H2 HT 0.417 1.008 0 + 7334 WT1 2221 TIP3 OH2 OT -0.834 15.9994 0 + 7335 WT1 2221 TIP3 H1 HT 0.417 1.008 0 + 7336 WT1 2221 TIP3 H2 HT 0.417 1.008 0 + 7337 WT1 2222 TIP3 OH2 OT -0.834 15.9994 0 + 7338 WT1 2222 TIP3 H1 HT 0.417 1.008 0 + 7339 WT1 2222 TIP3 H2 HT 0.417 1.008 0 + 7340 WT1 2223 TIP3 OH2 OT -0.834 15.9994 0 + 7341 WT1 2223 TIP3 H1 HT 0.417 1.008 0 + 7342 WT1 2223 TIP3 H2 HT 0.417 1.008 0 + 7343 WT1 2224 TIP3 OH2 OT -0.834 15.9994 0 + 7344 WT1 2224 TIP3 H1 HT 0.417 1.008 0 + 7345 WT1 2224 TIP3 H2 HT 0.417 1.008 0 + 7346 WT1 2225 TIP3 OH2 OT -0.834 15.9994 0 + 7347 WT1 2225 TIP3 H1 HT 0.417 1.008 0 + 7348 WT1 2225 TIP3 H2 HT 0.417 1.008 0 + 7349 WT1 2226 TIP3 OH2 OT -0.834 15.9994 0 + 7350 WT1 2226 TIP3 H1 HT 0.417 1.008 0 + 7351 WT1 2226 TIP3 H2 HT 0.417 1.008 0 + 7352 WT1 2227 TIP3 OH2 OT -0.834 15.9994 0 + 7353 WT1 2227 TIP3 H1 HT 0.417 1.008 0 + 7354 WT1 2227 TIP3 H2 HT 0.417 1.008 0 + 7355 WT1 2228 TIP3 OH2 OT -0.834 15.9994 0 + 7356 WT1 2228 TIP3 H1 HT 0.417 1.008 0 + 7357 WT1 2228 TIP3 H2 HT 0.417 1.008 0 + 7358 WT1 2229 TIP3 OH2 OT -0.834 15.9994 0 + 7359 WT1 2229 TIP3 H1 HT 0.417 1.008 0 + 7360 WT1 2229 TIP3 H2 HT 0.417 1.008 0 + 7361 WT1 2230 TIP3 OH2 OT -0.834 15.9994 0 + 7362 WT1 2230 TIP3 H1 HT 0.417 1.008 0 + 7363 WT1 2230 TIP3 H2 HT 0.417 1.008 0 + 7364 WT1 2231 TIP3 OH2 OT -0.834 15.9994 0 + 7365 WT1 2231 TIP3 H1 HT 0.417 1.008 0 + 7366 WT1 2231 TIP3 H2 HT 0.417 1.008 0 + 7367 WT1 2232 TIP3 OH2 OT -0.834 15.9994 0 + 7368 WT1 2232 TIP3 H1 HT 0.417 1.008 0 + 7369 WT1 2232 TIP3 H2 HT 0.417 1.008 0 + 7370 WT1 2233 TIP3 OH2 OT -0.834 15.9994 0 + 7371 WT1 2233 TIP3 H1 HT 0.417 1.008 0 + 7372 WT1 2233 TIP3 H2 HT 0.417 1.008 0 + 7373 WT1 2234 TIP3 OH2 OT -0.834 15.9994 0 + 7374 WT1 2234 TIP3 H1 HT 0.417 1.008 0 + 7375 WT1 2234 TIP3 H2 HT 0.417 1.008 0 + 7376 WT1 2235 TIP3 OH2 OT -0.834 15.9994 0 + 7377 WT1 2235 TIP3 H1 HT 0.417 1.008 0 + 7378 WT1 2235 TIP3 H2 HT 0.417 1.008 0 + 7379 WT1 2236 TIP3 OH2 OT -0.834 15.9994 0 + 7380 WT1 2236 TIP3 H1 HT 0.417 1.008 0 + 7381 WT1 2236 TIP3 H2 HT 0.417 1.008 0 + 7382 WT1 2237 TIP3 OH2 OT -0.834 15.9994 0 + 7383 WT1 2237 TIP3 H1 HT 0.417 1.008 0 + 7384 WT1 2237 TIP3 H2 HT 0.417 1.008 0 + 7385 WT1 2238 TIP3 OH2 OT -0.834 15.9994 0 + 7386 WT1 2238 TIP3 H1 HT 0.417 1.008 0 + 7387 WT1 2238 TIP3 H2 HT 0.417 1.008 0 + 7388 WT1 2239 TIP3 OH2 OT -0.834 15.9994 0 + 7389 WT1 2239 TIP3 H1 HT 0.417 1.008 0 + 7390 WT1 2239 TIP3 H2 HT 0.417 1.008 0 + 7391 WT1 2240 TIP3 OH2 OT -0.834 15.9994 0 + 7392 WT1 2240 TIP3 H1 HT 0.417 1.008 0 + 7393 WT1 2240 TIP3 H2 HT 0.417 1.008 0 + 7394 WT1 2241 TIP3 OH2 OT -0.834 15.9994 0 + 7395 WT1 2241 TIP3 H1 HT 0.417 1.008 0 + 7396 WT1 2241 TIP3 H2 HT 0.417 1.008 0 + 7397 WT1 2242 TIP3 OH2 OT -0.834 15.9994 0 + 7398 WT1 2242 TIP3 H1 HT 0.417 1.008 0 + 7399 WT1 2242 TIP3 H2 HT 0.417 1.008 0 + 7400 WT1 2243 TIP3 OH2 OT -0.834 15.9994 0 + 7401 WT1 2243 TIP3 H1 HT 0.417 1.008 0 + 7402 WT1 2243 TIP3 H2 HT 0.417 1.008 0 + 7403 WT1 2244 TIP3 OH2 OT -0.834 15.9994 0 + 7404 WT1 2244 TIP3 H1 HT 0.417 1.008 0 + 7405 WT1 2244 TIP3 H2 HT 0.417 1.008 0 + 7406 WT1 2245 TIP3 OH2 OT -0.834 15.9994 0 + 7407 WT1 2245 TIP3 H1 HT 0.417 1.008 0 + 7408 WT1 2245 TIP3 H2 HT 0.417 1.008 0 + 7409 WT1 2246 TIP3 OH2 OT -0.834 15.9994 0 + 7410 WT1 2246 TIP3 H1 HT 0.417 1.008 0 + 7411 WT1 2246 TIP3 H2 HT 0.417 1.008 0 + 7412 WT1 2247 TIP3 OH2 OT -0.834 15.9994 0 + 7413 WT1 2247 TIP3 H1 HT 0.417 1.008 0 + 7414 WT1 2247 TIP3 H2 HT 0.417 1.008 0 + 7415 WT1 2248 TIP3 OH2 OT -0.834 15.9994 0 + 7416 WT1 2248 TIP3 H1 HT 0.417 1.008 0 + 7417 WT1 2248 TIP3 H2 HT 0.417 1.008 0 + 7418 WT1 2249 TIP3 OH2 OT -0.834 15.9994 0 + 7419 WT1 2249 TIP3 H1 HT 0.417 1.008 0 + 7420 WT1 2249 TIP3 H2 HT 0.417 1.008 0 + 7421 WT1 2250 TIP3 OH2 OT -0.834 15.9994 0 + 7422 WT1 2250 TIP3 H1 HT 0.417 1.008 0 + 7423 WT1 2250 TIP3 H2 HT 0.417 1.008 0 + 7424 WT1 2251 TIP3 OH2 OT -0.834 15.9994 0 + 7425 WT1 2251 TIP3 H1 HT 0.417 1.008 0 + 7426 WT1 2251 TIP3 H2 HT 0.417 1.008 0 + 7427 WT1 2252 TIP3 OH2 OT -0.834 15.9994 0 + 7428 WT1 2252 TIP3 H1 HT 0.417 1.008 0 + 7429 WT1 2252 TIP3 H2 HT 0.417 1.008 0 + 7430 WT1 2253 TIP3 OH2 OT -0.834 15.9994 0 + 7431 WT1 2253 TIP3 H1 HT 0.417 1.008 0 + 7432 WT1 2253 TIP3 H2 HT 0.417 1.008 0 + 7433 WT1 2254 TIP3 OH2 OT -0.834 15.9994 0 + 7434 WT1 2254 TIP3 H1 HT 0.417 1.008 0 + 7435 WT1 2254 TIP3 H2 HT 0.417 1.008 0 + 7436 WT1 2255 TIP3 OH2 OT -0.834 15.9994 0 + 7437 WT1 2255 TIP3 H1 HT 0.417 1.008 0 + 7438 WT1 2255 TIP3 H2 HT 0.417 1.008 0 + 7439 WT1 2256 TIP3 OH2 OT -0.834 15.9994 0 + 7440 WT1 2256 TIP3 H1 HT 0.417 1.008 0 + 7441 WT1 2256 TIP3 H2 HT 0.417 1.008 0 + 7442 WT1 2257 TIP3 OH2 OT -0.834 15.9994 0 + 7443 WT1 2257 TIP3 H1 HT 0.417 1.008 0 + 7444 WT1 2257 TIP3 H2 HT 0.417 1.008 0 + 7445 WT1 2258 TIP3 OH2 OT -0.834 15.9994 0 + 7446 WT1 2258 TIP3 H1 HT 0.417 1.008 0 + 7447 WT1 2258 TIP3 H2 HT 0.417 1.008 0 + 7448 WT1 2260 TIP3 OH2 OT -0.834 15.9994 0 + 7449 WT1 2260 TIP3 H1 HT 0.417 1.008 0 + 7450 WT1 2260 TIP3 H2 HT 0.417 1.008 0 + 7451 WT1 2261 TIP3 OH2 OT -0.834 15.9994 0 + 7452 WT1 2261 TIP3 H1 HT 0.417 1.008 0 + 7453 WT1 2261 TIP3 H2 HT 0.417 1.008 0 + 7454 WT1 2262 TIP3 OH2 OT -0.834 15.9994 0 + 7455 WT1 2262 TIP3 H1 HT 0.417 1.008 0 + 7456 WT1 2262 TIP3 H2 HT 0.417 1.008 0 + 7457 WT1 2263 TIP3 OH2 OT -0.834 15.9994 0 + 7458 WT1 2263 TIP3 H1 HT 0.417 1.008 0 + 7459 WT1 2263 TIP3 H2 HT 0.417 1.008 0 + 7460 WT1 2264 TIP3 OH2 OT -0.834 15.9994 0 + 7461 WT1 2264 TIP3 H1 HT 0.417 1.008 0 + 7462 WT1 2264 TIP3 H2 HT 0.417 1.008 0 + 7463 WT1 2265 TIP3 OH2 OT -0.834 15.9994 0 + 7464 WT1 2265 TIP3 H1 HT 0.417 1.008 0 + 7465 WT1 2265 TIP3 H2 HT 0.417 1.008 0 + 7466 WT1 2266 TIP3 OH2 OT -0.834 15.9994 0 + 7467 WT1 2266 TIP3 H1 HT 0.417 1.008 0 + 7468 WT1 2266 TIP3 H2 HT 0.417 1.008 0 + 7469 WT1 2267 TIP3 OH2 OT -0.834 15.9994 0 + 7470 WT1 2267 TIP3 H1 HT 0.417 1.008 0 + 7471 WT1 2267 TIP3 H2 HT 0.417 1.008 0 + 7472 WT1 2268 TIP3 OH2 OT -0.834 15.9994 0 + 7473 WT1 2268 TIP3 H1 HT 0.417 1.008 0 + 7474 WT1 2268 TIP3 H2 HT 0.417 1.008 0 + 7475 WT1 2269 TIP3 OH2 OT -0.834 15.9994 0 + 7476 WT1 2269 TIP3 H1 HT 0.417 1.008 0 + 7477 WT1 2269 TIP3 H2 HT 0.417 1.008 0 + 7478 WT1 2270 TIP3 OH2 OT -0.834 15.9994 0 + 7479 WT1 2270 TIP3 H1 HT 0.417 1.008 0 + 7480 WT1 2270 TIP3 H2 HT 0.417 1.008 0 + 7481 WT1 2271 TIP3 OH2 OT -0.834 15.9994 0 + 7482 WT1 2271 TIP3 H1 HT 0.417 1.008 0 + 7483 WT1 2271 TIP3 H2 HT 0.417 1.008 0 + 7484 WT1 2272 TIP3 OH2 OT -0.834 15.9994 0 + 7485 WT1 2272 TIP3 H1 HT 0.417 1.008 0 + 7486 WT1 2272 TIP3 H2 HT 0.417 1.008 0 + 7487 WT1 2273 TIP3 OH2 OT -0.834 15.9994 0 + 7488 WT1 2273 TIP3 H1 HT 0.417 1.008 0 + 7489 WT1 2273 TIP3 H2 HT 0.417 1.008 0 + 7490 WT1 2274 TIP3 OH2 OT -0.834 15.9994 0 + 7491 WT1 2274 TIP3 H1 HT 0.417 1.008 0 + 7492 WT1 2274 TIP3 H2 HT 0.417 1.008 0 + 7493 WT1 2275 TIP3 OH2 OT -0.834 15.9994 0 + 7494 WT1 2275 TIP3 H1 HT 0.417 1.008 0 + 7495 WT1 2275 TIP3 H2 HT 0.417 1.008 0 + 7496 WT1 2276 TIP3 OH2 OT -0.834 15.9994 0 + 7497 WT1 2276 TIP3 H1 HT 0.417 1.008 0 + 7498 WT1 2276 TIP3 H2 HT 0.417 1.008 0 + 7499 WT1 2277 TIP3 OH2 OT -0.834 15.9994 0 + 7500 WT1 2277 TIP3 H1 HT 0.417 1.008 0 + 7501 WT1 2277 TIP3 H2 HT 0.417 1.008 0 + 7502 WT1 2278 TIP3 OH2 OT -0.834 15.9994 0 + 7503 WT1 2278 TIP3 H1 HT 0.417 1.008 0 + 7504 WT1 2278 TIP3 H2 HT 0.417 1.008 0 + 7505 WT1 2279 TIP3 OH2 OT -0.834 15.9994 0 + 7506 WT1 2279 TIP3 H1 HT 0.417 1.008 0 + 7507 WT1 2279 TIP3 H2 HT 0.417 1.008 0 + 7508 WT1 2280 TIP3 OH2 OT -0.834 15.9994 0 + 7509 WT1 2280 TIP3 H1 HT 0.417 1.008 0 + 7510 WT1 2280 TIP3 H2 HT 0.417 1.008 0 + 7511 WT1 2281 TIP3 OH2 OT -0.834 15.9994 0 + 7512 WT1 2281 TIP3 H1 HT 0.417 1.008 0 + 7513 WT1 2281 TIP3 H2 HT 0.417 1.008 0 + 7514 WT1 2282 TIP3 OH2 OT -0.834 15.9994 0 + 7515 WT1 2282 TIP3 H1 HT 0.417 1.008 0 + 7516 WT1 2282 TIP3 H2 HT 0.417 1.008 0 + 7517 WT1 2283 TIP3 OH2 OT -0.834 15.9994 0 + 7518 WT1 2283 TIP3 H1 HT 0.417 1.008 0 + 7519 WT1 2283 TIP3 H2 HT 0.417 1.008 0 + 7520 WT1 2284 TIP3 OH2 OT -0.834 15.9994 0 + 7521 WT1 2284 TIP3 H1 HT 0.417 1.008 0 + 7522 WT1 2284 TIP3 H2 HT 0.417 1.008 0 + 7523 WT1 2285 TIP3 OH2 OT -0.834 15.9994 0 + 7524 WT1 2285 TIP3 H1 HT 0.417 1.008 0 + 7525 WT1 2285 TIP3 H2 HT 0.417 1.008 0 + 7526 WT1 2286 TIP3 OH2 OT -0.834 15.9994 0 + 7527 WT1 2286 TIP3 H1 HT 0.417 1.008 0 + 7528 WT1 2286 TIP3 H2 HT 0.417 1.008 0 + 7529 WT1 2287 TIP3 OH2 OT -0.834 15.9994 0 + 7530 WT1 2287 TIP3 H1 HT 0.417 1.008 0 + 7531 WT1 2287 TIP3 H2 HT 0.417 1.008 0 + 7532 WT1 2288 TIP3 OH2 OT -0.834 15.9994 0 + 7533 WT1 2288 TIP3 H1 HT 0.417 1.008 0 + 7534 WT1 2288 TIP3 H2 HT 0.417 1.008 0 + 7535 WT1 2289 TIP3 OH2 OT -0.834 15.9994 0 + 7536 WT1 2289 TIP3 H1 HT 0.417 1.008 0 + 7537 WT1 2289 TIP3 H2 HT 0.417 1.008 0 + 7538 WT1 2290 TIP3 OH2 OT -0.834 15.9994 0 + 7539 WT1 2290 TIP3 H1 HT 0.417 1.008 0 + 7540 WT1 2290 TIP3 H2 HT 0.417 1.008 0 + 7541 WT1 2291 TIP3 OH2 OT -0.834 15.9994 0 + 7542 WT1 2291 TIP3 H1 HT 0.417 1.008 0 + 7543 WT1 2291 TIP3 H2 HT 0.417 1.008 0 + 7544 WT1 2292 TIP3 OH2 OT -0.834 15.9994 0 + 7545 WT1 2292 TIP3 H1 HT 0.417 1.008 0 + 7546 WT1 2292 TIP3 H2 HT 0.417 1.008 0 + 7547 WT1 2293 TIP3 OH2 OT -0.834 15.9994 0 + 7548 WT1 2293 TIP3 H1 HT 0.417 1.008 0 + 7549 WT1 2293 TIP3 H2 HT 0.417 1.008 0 + 7550 WT1 2294 TIP3 OH2 OT -0.834 15.9994 0 + 7551 WT1 2294 TIP3 H1 HT 0.417 1.008 0 + 7552 WT1 2294 TIP3 H2 HT 0.417 1.008 0 + 7553 WT1 2295 TIP3 OH2 OT -0.834 15.9994 0 + 7554 WT1 2295 TIP3 H1 HT 0.417 1.008 0 + 7555 WT1 2295 TIP3 H2 HT 0.417 1.008 0 + 7556 WT1 2296 TIP3 OH2 OT -0.834 15.9994 0 + 7557 WT1 2296 TIP3 H1 HT 0.417 1.008 0 + 7558 WT1 2296 TIP3 H2 HT 0.417 1.008 0 + 7559 WT1 2297 TIP3 OH2 OT -0.834 15.9994 0 + 7560 WT1 2297 TIP3 H1 HT 0.417 1.008 0 + 7561 WT1 2297 TIP3 H2 HT 0.417 1.008 0 + 7562 WT1 2298 TIP3 OH2 OT -0.834 15.9994 0 + 7563 WT1 2298 TIP3 H1 HT 0.417 1.008 0 + 7564 WT1 2298 TIP3 H2 HT 0.417 1.008 0 + 7565 WT1 2299 TIP3 OH2 OT -0.834 15.9994 0 + 7566 WT1 2299 TIP3 H1 HT 0.417 1.008 0 + 7567 WT1 2299 TIP3 H2 HT 0.417 1.008 0 + 7568 WT1 2300 TIP3 OH2 OT -0.834 15.9994 0 + 7569 WT1 2300 TIP3 H1 HT 0.417 1.008 0 + 7570 WT1 2300 TIP3 H2 HT 0.417 1.008 0 + 7571 WT1 2301 TIP3 OH2 OT -0.834 15.9994 0 + 7572 WT1 2301 TIP3 H1 HT 0.417 1.008 0 + 7573 WT1 2301 TIP3 H2 HT 0.417 1.008 0 + 7574 WT1 2302 TIP3 OH2 OT -0.834 15.9994 0 + 7575 WT1 2302 TIP3 H1 HT 0.417 1.008 0 + 7576 WT1 2302 TIP3 H2 HT 0.417 1.008 0 + 7577 WT1 2303 TIP3 OH2 OT -0.834 15.9994 0 + 7578 WT1 2303 TIP3 H1 HT 0.417 1.008 0 + 7579 WT1 2303 TIP3 H2 HT 0.417 1.008 0 + 7580 WT1 2305 TIP3 OH2 OT -0.834 15.9994 0 + 7581 WT1 2305 TIP3 H1 HT 0.417 1.008 0 + 7582 WT1 2305 TIP3 H2 HT 0.417 1.008 0 + 7583 WT1 2306 TIP3 OH2 OT -0.834 15.9994 0 + 7584 WT1 2306 TIP3 H1 HT 0.417 1.008 0 + 7585 WT1 2306 TIP3 H2 HT 0.417 1.008 0 + 7586 WT1 2307 TIP3 OH2 OT -0.834 15.9994 0 + 7587 WT1 2307 TIP3 H1 HT 0.417 1.008 0 + 7588 WT1 2307 TIP3 H2 HT 0.417 1.008 0 + 7589 WT1 2308 TIP3 OH2 OT -0.834 15.9994 0 + 7590 WT1 2308 TIP3 H1 HT 0.417 1.008 0 + 7591 WT1 2308 TIP3 H2 HT 0.417 1.008 0 + 7592 WT1 2309 TIP3 OH2 OT -0.834 15.9994 0 + 7593 WT1 2309 TIP3 H1 HT 0.417 1.008 0 + 7594 WT1 2309 TIP3 H2 HT 0.417 1.008 0 + 7595 WT1 2310 TIP3 OH2 OT -0.834 15.9994 0 + 7596 WT1 2310 TIP3 H1 HT 0.417 1.008 0 + 7597 WT1 2310 TIP3 H2 HT 0.417 1.008 0 + 7598 WT1 2311 TIP3 OH2 OT -0.834 15.9994 0 + 7599 WT1 2311 TIP3 H1 HT 0.417 1.008 0 + 7600 WT1 2311 TIP3 H2 HT 0.417 1.008 0 + 7601 WT1 2313 TIP3 OH2 OT -0.834 15.9994 0 + 7602 WT1 2313 TIP3 H1 HT 0.417 1.008 0 + 7603 WT1 2313 TIP3 H2 HT 0.417 1.008 0 + 7604 WT1 2314 TIP3 OH2 OT -0.834 15.9994 0 + 7605 WT1 2314 TIP3 H1 HT 0.417 1.008 0 + 7606 WT1 2314 TIP3 H2 HT 0.417 1.008 0 + 7607 WT1 2315 TIP3 OH2 OT -0.834 15.9994 0 + 7608 WT1 2315 TIP3 H1 HT 0.417 1.008 0 + 7609 WT1 2315 TIP3 H2 HT 0.417 1.008 0 + 7610 WT1 2316 TIP3 OH2 OT -0.834 15.9994 0 + 7611 WT1 2316 TIP3 H1 HT 0.417 1.008 0 + 7612 WT1 2316 TIP3 H2 HT 0.417 1.008 0 + 7613 WT1 2317 TIP3 OH2 OT -0.834 15.9994 0 + 7614 WT1 2317 TIP3 H1 HT 0.417 1.008 0 + 7615 WT1 2317 TIP3 H2 HT 0.417 1.008 0 + 7616 WT1 2318 TIP3 OH2 OT -0.834 15.9994 0 + 7617 WT1 2318 TIP3 H1 HT 0.417 1.008 0 + 7618 WT1 2318 TIP3 H2 HT 0.417 1.008 0 + 7619 WT1 2319 TIP3 OH2 OT -0.834 15.9994 0 + 7620 WT1 2319 TIP3 H1 HT 0.417 1.008 0 + 7621 WT1 2319 TIP3 H2 HT 0.417 1.008 0 + 7622 WT1 2320 TIP3 OH2 OT -0.834 15.9994 0 + 7623 WT1 2320 TIP3 H1 HT 0.417 1.008 0 + 7624 WT1 2320 TIP3 H2 HT 0.417 1.008 0 + 7625 WT1 2321 TIP3 OH2 OT -0.834 15.9994 0 + 7626 WT1 2321 TIP3 H1 HT 0.417 1.008 0 + 7627 WT1 2321 TIP3 H2 HT 0.417 1.008 0 + 7628 WT1 2322 TIP3 OH2 OT -0.834 15.9994 0 + 7629 WT1 2322 TIP3 H1 HT 0.417 1.008 0 + 7630 WT1 2322 TIP3 H2 HT 0.417 1.008 0 + 7631 WT1 2323 TIP3 OH2 OT -0.834 15.9994 0 + 7632 WT1 2323 TIP3 H1 HT 0.417 1.008 0 + 7633 WT1 2323 TIP3 H2 HT 0.417 1.008 0 + 7634 WT1 2324 TIP3 OH2 OT -0.834 15.9994 0 + 7635 WT1 2324 TIP3 H1 HT 0.417 1.008 0 + 7636 WT1 2324 TIP3 H2 HT 0.417 1.008 0 + 7637 WT1 2325 TIP3 OH2 OT -0.834 15.9994 0 + 7638 WT1 2325 TIP3 H1 HT 0.417 1.008 0 + 7639 WT1 2325 TIP3 H2 HT 0.417 1.008 0 + 7640 WT1 2326 TIP3 OH2 OT -0.834 15.9994 0 + 7641 WT1 2326 TIP3 H1 HT 0.417 1.008 0 + 7642 WT1 2326 TIP3 H2 HT 0.417 1.008 0 + 7643 WT1 2327 TIP3 OH2 OT -0.834 15.9994 0 + 7644 WT1 2327 TIP3 H1 HT 0.417 1.008 0 + 7645 WT1 2327 TIP3 H2 HT 0.417 1.008 0 + 7646 WT1 2328 TIP3 OH2 OT -0.834 15.9994 0 + 7647 WT1 2328 TIP3 H1 HT 0.417 1.008 0 + 7648 WT1 2328 TIP3 H2 HT 0.417 1.008 0 + 7649 WT1 2329 TIP3 OH2 OT -0.834 15.9994 0 + 7650 WT1 2329 TIP3 H1 HT 0.417 1.008 0 + 7651 WT1 2329 TIP3 H2 HT 0.417 1.008 0 + 7652 WT1 2330 TIP3 OH2 OT -0.834 15.9994 0 + 7653 WT1 2330 TIP3 H1 HT 0.417 1.008 0 + 7654 WT1 2330 TIP3 H2 HT 0.417 1.008 0 + 7655 WT1 2331 TIP3 OH2 OT -0.834 15.9994 0 + 7656 WT1 2331 TIP3 H1 HT 0.417 1.008 0 + 7657 WT1 2331 TIP3 H2 HT 0.417 1.008 0 + 7658 WT1 2332 TIP3 OH2 OT -0.834 15.9994 0 + 7659 WT1 2332 TIP3 H1 HT 0.417 1.008 0 + 7660 WT1 2332 TIP3 H2 HT 0.417 1.008 0 + 7661 WT1 2333 TIP3 OH2 OT -0.834 15.9994 0 + 7662 WT1 2333 TIP3 H1 HT 0.417 1.008 0 + 7663 WT1 2333 TIP3 H2 HT 0.417 1.008 0 + 7664 WT1 2334 TIP3 OH2 OT -0.834 15.9994 0 + 7665 WT1 2334 TIP3 H1 HT 0.417 1.008 0 + 7666 WT1 2334 TIP3 H2 HT 0.417 1.008 0 + 7667 WT1 2335 TIP3 OH2 OT -0.834 15.9994 0 + 7668 WT1 2335 TIP3 H1 HT 0.417 1.008 0 + 7669 WT1 2335 TIP3 H2 HT 0.417 1.008 0 + 7670 WT1 2336 TIP3 OH2 OT -0.834 15.9994 0 + 7671 WT1 2336 TIP3 H1 HT 0.417 1.008 0 + 7672 WT1 2336 TIP3 H2 HT 0.417 1.008 0 + 7673 WT1 2337 TIP3 OH2 OT -0.834 15.9994 0 + 7674 WT1 2337 TIP3 H1 HT 0.417 1.008 0 + 7675 WT1 2337 TIP3 H2 HT 0.417 1.008 0 + 7676 WT1 2338 TIP3 OH2 OT -0.834 15.9994 0 + 7677 WT1 2338 TIP3 H1 HT 0.417 1.008 0 + 7678 WT1 2338 TIP3 H2 HT 0.417 1.008 0 + 7679 WT1 2339 TIP3 OH2 OT -0.834 15.9994 0 + 7680 WT1 2339 TIP3 H1 HT 0.417 1.008 0 + 7681 WT1 2339 TIP3 H2 HT 0.417 1.008 0 + 7682 WT1 2340 TIP3 OH2 OT -0.834 15.9994 0 + 7683 WT1 2340 TIP3 H1 HT 0.417 1.008 0 + 7684 WT1 2340 TIP3 H2 HT 0.417 1.008 0 + 7685 WT1 2341 TIP3 OH2 OT -0.834 15.9994 0 + 7686 WT1 2341 TIP3 H1 HT 0.417 1.008 0 + 7687 WT1 2341 TIP3 H2 HT 0.417 1.008 0 + 7688 WT1 2342 TIP3 OH2 OT -0.834 15.9994 0 + 7689 WT1 2342 TIP3 H1 HT 0.417 1.008 0 + 7690 WT1 2342 TIP3 H2 HT 0.417 1.008 0 + 7691 WT1 2344 TIP3 OH2 OT -0.834 15.9994 0 + 7692 WT1 2344 TIP3 H1 HT 0.417 1.008 0 + 7693 WT1 2344 TIP3 H2 HT 0.417 1.008 0 + 7694 WT1 2345 TIP3 OH2 OT -0.834 15.9994 0 + 7695 WT1 2345 TIP3 H1 HT 0.417 1.008 0 + 7696 WT1 2345 TIP3 H2 HT 0.417 1.008 0 + 7697 WT1 2346 TIP3 OH2 OT -0.834 15.9994 0 + 7698 WT1 2346 TIP3 H1 HT 0.417 1.008 0 + 7699 WT1 2346 TIP3 H2 HT 0.417 1.008 0 + 7700 WT1 2347 TIP3 OH2 OT -0.834 15.9994 0 + 7701 WT1 2347 TIP3 H1 HT 0.417 1.008 0 + 7702 WT1 2347 TIP3 H2 HT 0.417 1.008 0 + 7703 WT1 2348 TIP3 OH2 OT -0.834 15.9994 0 + 7704 WT1 2348 TIP3 H1 HT 0.417 1.008 0 + 7705 WT1 2348 TIP3 H2 HT 0.417 1.008 0 + 7706 WT1 2349 TIP3 OH2 OT -0.834 15.9994 0 + 7707 WT1 2349 TIP3 H1 HT 0.417 1.008 0 + 7708 WT1 2349 TIP3 H2 HT 0.417 1.008 0 + 7709 WT1 2350 TIP3 OH2 OT -0.834 15.9994 0 + 7710 WT1 2350 TIP3 H1 HT 0.417 1.008 0 + 7711 WT1 2350 TIP3 H2 HT 0.417 1.008 0 + 7712 WT1 2351 TIP3 OH2 OT -0.834 15.9994 0 + 7713 WT1 2351 TIP3 H1 HT 0.417 1.008 0 + 7714 WT1 2351 TIP3 H2 HT 0.417 1.008 0 + 7715 WT1 2352 TIP3 OH2 OT -0.834 15.9994 0 + 7716 WT1 2352 TIP3 H1 HT 0.417 1.008 0 + 7717 WT1 2352 TIP3 H2 HT 0.417 1.008 0 + 7718 WT1 2353 TIP3 OH2 OT -0.834 15.9994 0 + 7719 WT1 2353 TIP3 H1 HT 0.417 1.008 0 + 7720 WT1 2353 TIP3 H2 HT 0.417 1.008 0 + 7721 WT1 2354 TIP3 OH2 OT -0.834 15.9994 0 + 7722 WT1 2354 TIP3 H1 HT 0.417 1.008 0 + 7723 WT1 2354 TIP3 H2 HT 0.417 1.008 0 + 7724 WT1 2355 TIP3 OH2 OT -0.834 15.9994 0 + 7725 WT1 2355 TIP3 H1 HT 0.417 1.008 0 + 7726 WT1 2355 TIP3 H2 HT 0.417 1.008 0 + 7727 WT1 2356 TIP3 OH2 OT -0.834 15.9994 0 + 7728 WT1 2356 TIP3 H1 HT 0.417 1.008 0 + 7729 WT1 2356 TIP3 H2 HT 0.417 1.008 0 + 7730 WT1 2357 TIP3 OH2 OT -0.834 15.9994 0 + 7731 WT1 2357 TIP3 H1 HT 0.417 1.008 0 + 7732 WT1 2357 TIP3 H2 HT 0.417 1.008 0 + 7733 WT1 2358 TIP3 OH2 OT -0.834 15.9994 0 + 7734 WT1 2358 TIP3 H1 HT 0.417 1.008 0 + 7735 WT1 2358 TIP3 H2 HT 0.417 1.008 0 + 7736 WT1 2359 TIP3 OH2 OT -0.834 15.9994 0 + 7737 WT1 2359 TIP3 H1 HT 0.417 1.008 0 + 7738 WT1 2359 TIP3 H2 HT 0.417 1.008 0 + 7739 WT1 2360 TIP3 OH2 OT -0.834 15.9994 0 + 7740 WT1 2360 TIP3 H1 HT 0.417 1.008 0 + 7741 WT1 2360 TIP3 H2 HT 0.417 1.008 0 + 7742 WT1 2361 TIP3 OH2 OT -0.834 15.9994 0 + 7743 WT1 2361 TIP3 H1 HT 0.417 1.008 0 + 7744 WT1 2361 TIP3 H2 HT 0.417 1.008 0 + 7745 WT1 2362 TIP3 OH2 OT -0.834 15.9994 0 + 7746 WT1 2362 TIP3 H1 HT 0.417 1.008 0 + 7747 WT1 2362 TIP3 H2 HT 0.417 1.008 0 + 7748 WT1 2363 TIP3 OH2 OT -0.834 15.9994 0 + 7749 WT1 2363 TIP3 H1 HT 0.417 1.008 0 + 7750 WT1 2363 TIP3 H2 HT 0.417 1.008 0 + 7751 WT1 2364 TIP3 OH2 OT -0.834 15.9994 0 + 7752 WT1 2364 TIP3 H1 HT 0.417 1.008 0 + 7753 WT1 2364 TIP3 H2 HT 0.417 1.008 0 + 7754 WT1 2365 TIP3 OH2 OT -0.834 15.9994 0 + 7755 WT1 2365 TIP3 H1 HT 0.417 1.008 0 + 7756 WT1 2365 TIP3 H2 HT 0.417 1.008 0 + 7757 WT1 2366 TIP3 OH2 OT -0.834 15.9994 0 + 7758 WT1 2366 TIP3 H1 HT 0.417 1.008 0 + 7759 WT1 2366 TIP3 H2 HT 0.417 1.008 0 + 7760 WT1 2367 TIP3 OH2 OT -0.834 15.9994 0 + 7761 WT1 2367 TIP3 H1 HT 0.417 1.008 0 + 7762 WT1 2367 TIP3 H2 HT 0.417 1.008 0 + 7763 WT1 2368 TIP3 OH2 OT -0.834 15.9994 0 + 7764 WT1 2368 TIP3 H1 HT 0.417 1.008 0 + 7765 WT1 2368 TIP3 H2 HT 0.417 1.008 0 + 7766 WT1 2369 TIP3 OH2 OT -0.834 15.9994 0 + 7767 WT1 2369 TIP3 H1 HT 0.417 1.008 0 + 7768 WT1 2369 TIP3 H2 HT 0.417 1.008 0 + 7769 WT1 2370 TIP3 OH2 OT -0.834 15.9994 0 + 7770 WT1 2370 TIP3 H1 HT 0.417 1.008 0 + 7771 WT1 2370 TIP3 H2 HT 0.417 1.008 0 + 7772 WT1 2371 TIP3 OH2 OT -0.834 15.9994 0 + 7773 WT1 2371 TIP3 H1 HT 0.417 1.008 0 + 7774 WT1 2371 TIP3 H2 HT 0.417 1.008 0 + 7775 WT1 2372 TIP3 OH2 OT -0.834 15.9994 0 + 7776 WT1 2372 TIP3 H1 HT 0.417 1.008 0 + 7777 WT1 2372 TIP3 H2 HT 0.417 1.008 0 + 7778 WT1 2373 TIP3 OH2 OT -0.834 15.9994 0 + 7779 WT1 2373 TIP3 H1 HT 0.417 1.008 0 + 7780 WT1 2373 TIP3 H2 HT 0.417 1.008 0 + 7781 WT1 2374 TIP3 OH2 OT -0.834 15.9994 0 + 7782 WT1 2374 TIP3 H1 HT 0.417 1.008 0 + 7783 WT1 2374 TIP3 H2 HT 0.417 1.008 0 + 7784 WT1 2375 TIP3 OH2 OT -0.834 15.9994 0 + 7785 WT1 2375 TIP3 H1 HT 0.417 1.008 0 + 7786 WT1 2375 TIP3 H2 HT 0.417 1.008 0 + 7787 WT1 2376 TIP3 OH2 OT -0.834 15.9994 0 + 7788 WT1 2376 TIP3 H1 HT 0.417 1.008 0 + 7789 WT1 2376 TIP3 H2 HT 0.417 1.008 0 + 7790 WT1 2377 TIP3 OH2 OT -0.834 15.9994 0 + 7791 WT1 2377 TIP3 H1 HT 0.417 1.008 0 + 7792 WT1 2377 TIP3 H2 HT 0.417 1.008 0 + 7793 WT1 2379 TIP3 OH2 OT -0.834 15.9994 0 + 7794 WT1 2379 TIP3 H1 HT 0.417 1.008 0 + 7795 WT1 2379 TIP3 H2 HT 0.417 1.008 0 + 7796 WT1 2380 TIP3 OH2 OT -0.834 15.9994 0 + 7797 WT1 2380 TIP3 H1 HT 0.417 1.008 0 + 7798 WT1 2380 TIP3 H2 HT 0.417 1.008 0 + 7799 WT1 2381 TIP3 OH2 OT -0.834 15.9994 0 + 7800 WT1 2381 TIP3 H1 HT 0.417 1.008 0 + 7801 WT1 2381 TIP3 H2 HT 0.417 1.008 0 + 7802 WT1 2382 TIP3 OH2 OT -0.834 15.9994 0 + 7803 WT1 2382 TIP3 H1 HT 0.417 1.008 0 + 7804 WT1 2382 TIP3 H2 HT 0.417 1.008 0 + 7805 WT1 2383 TIP3 OH2 OT -0.834 15.9994 0 + 7806 WT1 2383 TIP3 H1 HT 0.417 1.008 0 + 7807 WT1 2383 TIP3 H2 HT 0.417 1.008 0 + 7808 WT1 2384 TIP3 OH2 OT -0.834 15.9994 0 + 7809 WT1 2384 TIP3 H1 HT 0.417 1.008 0 + 7810 WT1 2384 TIP3 H2 HT 0.417 1.008 0 + 7811 WT1 2385 TIP3 OH2 OT -0.834 15.9994 0 + 7812 WT1 2385 TIP3 H1 HT 0.417 1.008 0 + 7813 WT1 2385 TIP3 H2 HT 0.417 1.008 0 + 7814 WT1 2386 TIP3 OH2 OT -0.834 15.9994 0 + 7815 WT1 2386 TIP3 H1 HT 0.417 1.008 0 + 7816 WT1 2386 TIP3 H2 HT 0.417 1.008 0 + 7817 WT1 2387 TIP3 OH2 OT -0.834 15.9994 0 + 7818 WT1 2387 TIP3 H1 HT 0.417 1.008 0 + 7819 WT1 2387 TIP3 H2 HT 0.417 1.008 0 + 7820 WT1 2389 TIP3 OH2 OT -0.834 15.9994 0 + 7821 WT1 2389 TIP3 H1 HT 0.417 1.008 0 + 7822 WT1 2389 TIP3 H2 HT 0.417 1.008 0 + 7823 WT1 2390 TIP3 OH2 OT -0.834 15.9994 0 + 7824 WT1 2390 TIP3 H1 HT 0.417 1.008 0 + 7825 WT1 2390 TIP3 H2 HT 0.417 1.008 0 + 7826 WT1 2391 TIP3 OH2 OT -0.834 15.9994 0 + 7827 WT1 2391 TIP3 H1 HT 0.417 1.008 0 + 7828 WT1 2391 TIP3 H2 HT 0.417 1.008 0 + 7829 WT1 2392 TIP3 OH2 OT -0.834 15.9994 0 + 7830 WT1 2392 TIP3 H1 HT 0.417 1.008 0 + 7831 WT1 2392 TIP3 H2 HT 0.417 1.008 0 + 7832 WT1 2393 TIP3 OH2 OT -0.834 15.9994 0 + 7833 WT1 2393 TIP3 H1 HT 0.417 1.008 0 + 7834 WT1 2393 TIP3 H2 HT 0.417 1.008 0 + 7835 WT1 2394 TIP3 OH2 OT -0.834 15.9994 0 + 7836 WT1 2394 TIP3 H1 HT 0.417 1.008 0 + 7837 WT1 2394 TIP3 H2 HT 0.417 1.008 0 + 7838 WT1 2395 TIP3 OH2 OT -0.834 15.9994 0 + 7839 WT1 2395 TIP3 H1 HT 0.417 1.008 0 + 7840 WT1 2395 TIP3 H2 HT 0.417 1.008 0 + 7841 WT1 2396 TIP3 OH2 OT -0.834 15.9994 0 + 7842 WT1 2396 TIP3 H1 HT 0.417 1.008 0 + 7843 WT1 2396 TIP3 H2 HT 0.417 1.008 0 + 7844 WT1 2397 TIP3 OH2 OT -0.834 15.9994 0 + 7845 WT1 2397 TIP3 H1 HT 0.417 1.008 0 + 7846 WT1 2397 TIP3 H2 HT 0.417 1.008 0 + 7847 WT1 2398 TIP3 OH2 OT -0.834 15.9994 0 + 7848 WT1 2398 TIP3 H1 HT 0.417 1.008 0 + 7849 WT1 2398 TIP3 H2 HT 0.417 1.008 0 + 7850 WT1 2399 TIP3 OH2 OT -0.834 15.9994 0 + 7851 WT1 2399 TIP3 H1 HT 0.417 1.008 0 + 7852 WT1 2399 TIP3 H2 HT 0.417 1.008 0 + 7853 WT1 2400 TIP3 OH2 OT -0.834 15.9994 0 + 7854 WT1 2400 TIP3 H1 HT 0.417 1.008 0 + 7855 WT1 2400 TIP3 H2 HT 0.417 1.008 0 + 7856 WT1 2401 TIP3 OH2 OT -0.834 15.9994 0 + 7857 WT1 2401 TIP3 H1 HT 0.417 1.008 0 + 7858 WT1 2401 TIP3 H2 HT 0.417 1.008 0 + 7859 WT1 2402 TIP3 OH2 OT -0.834 15.9994 0 + 7860 WT1 2402 TIP3 H1 HT 0.417 1.008 0 + 7861 WT1 2402 TIP3 H2 HT 0.417 1.008 0 + 7862 WT1 2403 TIP3 OH2 OT -0.834 15.9994 0 + 7863 WT1 2403 TIP3 H1 HT 0.417 1.008 0 + 7864 WT1 2403 TIP3 H2 HT 0.417 1.008 0 + 7865 WT1 2404 TIP3 OH2 OT -0.834 15.9994 0 + 7866 WT1 2404 TIP3 H1 HT 0.417 1.008 0 + 7867 WT1 2404 TIP3 H2 HT 0.417 1.008 0 + 7868 WT1 2405 TIP3 OH2 OT -0.834 15.9994 0 + 7869 WT1 2405 TIP3 H1 HT 0.417 1.008 0 + 7870 WT1 2405 TIP3 H2 HT 0.417 1.008 0 + 7871 WT1 2406 TIP3 OH2 OT -0.834 15.9994 0 + 7872 WT1 2406 TIP3 H1 HT 0.417 1.008 0 + 7873 WT1 2406 TIP3 H2 HT 0.417 1.008 0 + 7874 WT1 2407 TIP3 OH2 OT -0.834 15.9994 0 + 7875 WT1 2407 TIP3 H1 HT 0.417 1.008 0 + 7876 WT1 2407 TIP3 H2 HT 0.417 1.008 0 + 7877 WT1 2408 TIP3 OH2 OT -0.834 15.9994 0 + 7878 WT1 2408 TIP3 H1 HT 0.417 1.008 0 + 7879 WT1 2408 TIP3 H2 HT 0.417 1.008 0 + 7880 WT1 2409 TIP3 OH2 OT -0.834 15.9994 0 + 7881 WT1 2409 TIP3 H1 HT 0.417 1.008 0 + 7882 WT1 2409 TIP3 H2 HT 0.417 1.008 0 + 7883 WT1 2410 TIP3 OH2 OT -0.834 15.9994 0 + 7884 WT1 2410 TIP3 H1 HT 0.417 1.008 0 + 7885 WT1 2410 TIP3 H2 HT 0.417 1.008 0 + 7886 WT1 2411 TIP3 OH2 OT -0.834 15.9994 0 + 7887 WT1 2411 TIP3 H1 HT 0.417 1.008 0 + 7888 WT1 2411 TIP3 H2 HT 0.417 1.008 0 + 7889 WT1 2412 TIP3 OH2 OT -0.834 15.9994 0 + 7890 WT1 2412 TIP3 H1 HT 0.417 1.008 0 + 7891 WT1 2412 TIP3 H2 HT 0.417 1.008 0 + 7892 WT1 2413 TIP3 OH2 OT -0.834 15.9994 0 + 7893 WT1 2413 TIP3 H1 HT 0.417 1.008 0 + 7894 WT1 2413 TIP3 H2 HT 0.417 1.008 0 + 7895 WT1 2414 TIP3 OH2 OT -0.834 15.9994 0 + 7896 WT1 2414 TIP3 H1 HT 0.417 1.008 0 + 7897 WT1 2414 TIP3 H2 HT 0.417 1.008 0 + 7898 WT1 2415 TIP3 OH2 OT -0.834 15.9994 0 + 7899 WT1 2415 TIP3 H1 HT 0.417 1.008 0 + 7900 WT1 2415 TIP3 H2 HT 0.417 1.008 0 + 7901 WT1 2416 TIP3 OH2 OT -0.834 15.9994 0 + 7902 WT1 2416 TIP3 H1 HT 0.417 1.008 0 + 7903 WT1 2416 TIP3 H2 HT 0.417 1.008 0 + 7904 WT1 2417 TIP3 OH2 OT -0.834 15.9994 0 + 7905 WT1 2417 TIP3 H1 HT 0.417 1.008 0 + 7906 WT1 2417 TIP3 H2 HT 0.417 1.008 0 + 7907 WT1 2418 TIP3 OH2 OT -0.834 15.9994 0 + 7908 WT1 2418 TIP3 H1 HT 0.417 1.008 0 + 7909 WT1 2418 TIP3 H2 HT 0.417 1.008 0 + 7910 WT1 2419 TIP3 OH2 OT -0.834 15.9994 0 + 7911 WT1 2419 TIP3 H1 HT 0.417 1.008 0 + 7912 WT1 2419 TIP3 H2 HT 0.417 1.008 0 + 7913 WT1 2420 TIP3 OH2 OT -0.834 15.9994 0 + 7914 WT1 2420 TIP3 H1 HT 0.417 1.008 0 + 7915 WT1 2420 TIP3 H2 HT 0.417 1.008 0 + 7916 WT1 2421 TIP3 OH2 OT -0.834 15.9994 0 + 7917 WT1 2421 TIP3 H1 HT 0.417 1.008 0 + 7918 WT1 2421 TIP3 H2 HT 0.417 1.008 0 + 7919 WT1 2422 TIP3 OH2 OT -0.834 15.9994 0 + 7920 WT1 2422 TIP3 H1 HT 0.417 1.008 0 + 7921 WT1 2422 TIP3 H2 HT 0.417 1.008 0 + 7922 WT1 2423 TIP3 OH2 OT -0.834 15.9994 0 + 7923 WT1 2423 TIP3 H1 HT 0.417 1.008 0 + 7924 WT1 2423 TIP3 H2 HT 0.417 1.008 0 + 7925 WT1 2425 TIP3 OH2 OT -0.834 15.9994 0 + 7926 WT1 2425 TIP3 H1 HT 0.417 1.008 0 + 7927 WT1 2425 TIP3 H2 HT 0.417 1.008 0 + 7928 WT1 2426 TIP3 OH2 OT -0.834 15.9994 0 + 7929 WT1 2426 TIP3 H1 HT 0.417 1.008 0 + 7930 WT1 2426 TIP3 H2 HT 0.417 1.008 0 + 7931 WT1 2427 TIP3 OH2 OT -0.834 15.9994 0 + 7932 WT1 2427 TIP3 H1 HT 0.417 1.008 0 + 7933 WT1 2427 TIP3 H2 HT 0.417 1.008 0 + 7934 WT1 2428 TIP3 OH2 OT -0.834 15.9994 0 + 7935 WT1 2428 TIP3 H1 HT 0.417 1.008 0 + 7936 WT1 2428 TIP3 H2 HT 0.417 1.008 0 + 7937 WT1 2429 TIP3 OH2 OT -0.834 15.9994 0 + 7938 WT1 2429 TIP3 H1 HT 0.417 1.008 0 + 7939 WT1 2429 TIP3 H2 HT 0.417 1.008 0 + 7940 WT1 2430 TIP3 OH2 OT -0.834 15.9994 0 + 7941 WT1 2430 TIP3 H1 HT 0.417 1.008 0 + 7942 WT1 2430 TIP3 H2 HT 0.417 1.008 0 + 7943 WT1 2431 TIP3 OH2 OT -0.834 15.9994 0 + 7944 WT1 2431 TIP3 H1 HT 0.417 1.008 0 + 7945 WT1 2431 TIP3 H2 HT 0.417 1.008 0 + 7946 WT1 2432 TIP3 OH2 OT -0.834 15.9994 0 + 7947 WT1 2432 TIP3 H1 HT 0.417 1.008 0 + 7948 WT1 2432 TIP3 H2 HT 0.417 1.008 0 + 7949 WT1 2433 TIP3 OH2 OT -0.834 15.9994 0 + 7950 WT1 2433 TIP3 H1 HT 0.417 1.008 0 + 7951 WT1 2433 TIP3 H2 HT 0.417 1.008 0 + 7952 WT1 2434 TIP3 OH2 OT -0.834 15.9994 0 + 7953 WT1 2434 TIP3 H1 HT 0.417 1.008 0 + 7954 WT1 2434 TIP3 H2 HT 0.417 1.008 0 + 7955 WT1 2435 TIP3 OH2 OT -0.834 15.9994 0 + 7956 WT1 2435 TIP3 H1 HT 0.417 1.008 0 + 7957 WT1 2435 TIP3 H2 HT 0.417 1.008 0 + 7958 WT1 2436 TIP3 OH2 OT -0.834 15.9994 0 + 7959 WT1 2436 TIP3 H1 HT 0.417 1.008 0 + 7960 WT1 2436 TIP3 H2 HT 0.417 1.008 0 + 7961 WT1 2437 TIP3 OH2 OT -0.834 15.9994 0 + 7962 WT1 2437 TIP3 H1 HT 0.417 1.008 0 + 7963 WT1 2437 TIP3 H2 HT 0.417 1.008 0 + 7964 WT1 2438 TIP3 OH2 OT -0.834 15.9994 0 + 7965 WT1 2438 TIP3 H1 HT 0.417 1.008 0 + 7966 WT1 2438 TIP3 H2 HT 0.417 1.008 0 + 7967 WT1 2439 TIP3 OH2 OT -0.834 15.9994 0 + 7968 WT1 2439 TIP3 H1 HT 0.417 1.008 0 + 7969 WT1 2439 TIP3 H2 HT 0.417 1.008 0 + 7970 WT1 2440 TIP3 OH2 OT -0.834 15.9994 0 + 7971 WT1 2440 TIP3 H1 HT 0.417 1.008 0 + 7972 WT1 2440 TIP3 H2 HT 0.417 1.008 0 + 7973 WT1 2441 TIP3 OH2 OT -0.834 15.9994 0 + 7974 WT1 2441 TIP3 H1 HT 0.417 1.008 0 + 7975 WT1 2441 TIP3 H2 HT 0.417 1.008 0 + 7976 WT1 2442 TIP3 OH2 OT -0.834 15.9994 0 + 7977 WT1 2442 TIP3 H1 HT 0.417 1.008 0 + 7978 WT1 2442 TIP3 H2 HT 0.417 1.008 0 + 7979 WT1 2443 TIP3 OH2 OT -0.834 15.9994 0 + 7980 WT1 2443 TIP3 H1 HT 0.417 1.008 0 + 7981 WT1 2443 TIP3 H2 HT 0.417 1.008 0 + 7982 WT1 2444 TIP3 OH2 OT -0.834 15.9994 0 + 7983 WT1 2444 TIP3 H1 HT 0.417 1.008 0 + 7984 WT1 2444 TIP3 H2 HT 0.417 1.008 0 + 7985 WT1 2446 TIP3 OH2 OT -0.834 15.9994 0 + 7986 WT1 2446 TIP3 H1 HT 0.417 1.008 0 + 7987 WT1 2446 TIP3 H2 HT 0.417 1.008 0 + 7988 WT1 2447 TIP3 OH2 OT -0.834 15.9994 0 + 7989 WT1 2447 TIP3 H1 HT 0.417 1.008 0 + 7990 WT1 2447 TIP3 H2 HT 0.417 1.008 0 + 7991 WT1 2448 TIP3 OH2 OT -0.834 15.9994 0 + 7992 WT1 2448 TIP3 H1 HT 0.417 1.008 0 + 7993 WT1 2448 TIP3 H2 HT 0.417 1.008 0 + 7994 WT1 2449 TIP3 OH2 OT -0.834 15.9994 0 + 7995 WT1 2449 TIP3 H1 HT 0.417 1.008 0 + 7996 WT1 2449 TIP3 H2 HT 0.417 1.008 0 + 7997 WT1 2450 TIP3 OH2 OT -0.834 15.9994 0 + 7998 WT1 2450 TIP3 H1 HT 0.417 1.008 0 + 7999 WT1 2450 TIP3 H2 HT 0.417 1.008 0 + 8000 WT1 2451 TIP3 OH2 OT -0.834 15.9994 0 + 8001 WT1 2451 TIP3 H1 HT 0.417 1.008 0 + 8002 WT1 2451 TIP3 H2 HT 0.417 1.008 0 + 8003 WT1 2452 TIP3 OH2 OT -0.834 15.9994 0 + 8004 WT1 2452 TIP3 H1 HT 0.417 1.008 0 + 8005 WT1 2452 TIP3 H2 HT 0.417 1.008 0 + 8006 WT1 2453 TIP3 OH2 OT -0.834 15.9994 0 + 8007 WT1 2453 TIP3 H1 HT 0.417 1.008 0 + 8008 WT1 2453 TIP3 H2 HT 0.417 1.008 0 + 8009 WT1 2454 TIP3 OH2 OT -0.834 15.9994 0 + 8010 WT1 2454 TIP3 H1 HT 0.417 1.008 0 + 8011 WT1 2454 TIP3 H2 HT 0.417 1.008 0 + 8012 WT1 2455 TIP3 OH2 OT -0.834 15.9994 0 + 8013 WT1 2455 TIP3 H1 HT 0.417 1.008 0 + 8014 WT1 2455 TIP3 H2 HT 0.417 1.008 0 + 8015 WT1 2456 TIP3 OH2 OT -0.834 15.9994 0 + 8016 WT1 2456 TIP3 H1 HT 0.417 1.008 0 + 8017 WT1 2456 TIP3 H2 HT 0.417 1.008 0 + 8018 WT1 2457 TIP3 OH2 OT -0.834 15.9994 0 + 8019 WT1 2457 TIP3 H1 HT 0.417 1.008 0 + 8020 WT1 2457 TIP3 H2 HT 0.417 1.008 0 + 8021 WT1 2458 TIP3 OH2 OT -0.834 15.9994 0 + 8022 WT1 2458 TIP3 H1 HT 0.417 1.008 0 + 8023 WT1 2458 TIP3 H2 HT 0.417 1.008 0 + 8024 WT1 2459 TIP3 OH2 OT -0.834 15.9994 0 + 8025 WT1 2459 TIP3 H1 HT 0.417 1.008 0 + 8026 WT1 2459 TIP3 H2 HT 0.417 1.008 0 + 8027 WT1 2460 TIP3 OH2 OT -0.834 15.9994 0 + 8028 WT1 2460 TIP3 H1 HT 0.417 1.008 0 + 8029 WT1 2460 TIP3 H2 HT 0.417 1.008 0 + 8030 WT1 2461 TIP3 OH2 OT -0.834 15.9994 0 + 8031 WT1 2461 TIP3 H1 HT 0.417 1.008 0 + 8032 WT1 2461 TIP3 H2 HT 0.417 1.008 0 + 8033 WT1 2462 TIP3 OH2 OT -0.834 15.9994 0 + 8034 WT1 2462 TIP3 H1 HT 0.417 1.008 0 + 8035 WT1 2462 TIP3 H2 HT 0.417 1.008 0 + 8036 WT1 2463 TIP3 OH2 OT -0.834 15.9994 0 + 8037 WT1 2463 TIP3 H1 HT 0.417 1.008 0 + 8038 WT1 2463 TIP3 H2 HT 0.417 1.008 0 + 8039 WT1 2464 TIP3 OH2 OT -0.834 15.9994 0 + 8040 WT1 2464 TIP3 H1 HT 0.417 1.008 0 + 8041 WT1 2464 TIP3 H2 HT 0.417 1.008 0 + 8042 WT1 2465 TIP3 OH2 OT -0.834 15.9994 0 + 8043 WT1 2465 TIP3 H1 HT 0.417 1.008 0 + 8044 WT1 2465 TIP3 H2 HT 0.417 1.008 0 + 8045 WT1 2466 TIP3 OH2 OT -0.834 15.9994 0 + 8046 WT1 2466 TIP3 H1 HT 0.417 1.008 0 + 8047 WT1 2466 TIP3 H2 HT 0.417 1.008 0 + 8048 WT1 2467 TIP3 OH2 OT -0.834 15.9994 0 + 8049 WT1 2467 TIP3 H1 HT 0.417 1.008 0 + 8050 WT1 2467 TIP3 H2 HT 0.417 1.008 0 + 8051 WT1 2468 TIP3 OH2 OT -0.834 15.9994 0 + 8052 WT1 2468 TIP3 H1 HT 0.417 1.008 0 + 8053 WT1 2468 TIP3 H2 HT 0.417 1.008 0 + 8054 WT1 2469 TIP3 OH2 OT -0.834 15.9994 0 + 8055 WT1 2469 TIP3 H1 HT 0.417 1.008 0 + 8056 WT1 2469 TIP3 H2 HT 0.417 1.008 0 + 8057 WT1 2470 TIP3 OH2 OT -0.834 15.9994 0 + 8058 WT1 2470 TIP3 H1 HT 0.417 1.008 0 + 8059 WT1 2470 TIP3 H2 HT 0.417 1.008 0 + 8060 WT1 2471 TIP3 OH2 OT -0.834 15.9994 0 + 8061 WT1 2471 TIP3 H1 HT 0.417 1.008 0 + 8062 WT1 2471 TIP3 H2 HT 0.417 1.008 0 + 8063 WT1 2472 TIP3 OH2 OT -0.834 15.9994 0 + 8064 WT1 2472 TIP3 H1 HT 0.417 1.008 0 + 8065 WT1 2472 TIP3 H2 HT 0.417 1.008 0 + 8066 WT1 2474 TIP3 OH2 OT -0.834 15.9994 0 + 8067 WT1 2474 TIP3 H1 HT 0.417 1.008 0 + 8068 WT1 2474 TIP3 H2 HT 0.417 1.008 0 + 8069 WT1 2475 TIP3 OH2 OT -0.834 15.9994 0 + 8070 WT1 2475 TIP3 H1 HT 0.417 1.008 0 + 8071 WT1 2475 TIP3 H2 HT 0.417 1.008 0 + 8072 WT1 2476 TIP3 OH2 OT -0.834 15.9994 0 + 8073 WT1 2476 TIP3 H1 HT 0.417 1.008 0 + 8074 WT1 2476 TIP3 H2 HT 0.417 1.008 0 + 8075 WT1 2478 TIP3 OH2 OT -0.834 15.9994 0 + 8076 WT1 2478 TIP3 H1 HT 0.417 1.008 0 + 8077 WT1 2478 TIP3 H2 HT 0.417 1.008 0 + 8078 WT1 2479 TIP3 OH2 OT -0.834 15.9994 0 + 8079 WT1 2479 TIP3 H1 HT 0.417 1.008 0 + 8080 WT1 2479 TIP3 H2 HT 0.417 1.008 0 + 8081 WT1 2480 TIP3 OH2 OT -0.834 15.9994 0 + 8082 WT1 2480 TIP3 H1 HT 0.417 1.008 0 + 8083 WT1 2480 TIP3 H2 HT 0.417 1.008 0 + 8084 WT1 2481 TIP3 OH2 OT -0.834 15.9994 0 + 8085 WT1 2481 TIP3 H1 HT 0.417 1.008 0 + 8086 WT1 2481 TIP3 H2 HT 0.417 1.008 0 + 8087 WT1 2482 TIP3 OH2 OT -0.834 15.9994 0 + 8088 WT1 2482 TIP3 H1 HT 0.417 1.008 0 + 8089 WT1 2482 TIP3 H2 HT 0.417 1.008 0 + 8090 WT1 2483 TIP3 OH2 OT -0.834 15.9994 0 + 8091 WT1 2483 TIP3 H1 HT 0.417 1.008 0 + 8092 WT1 2483 TIP3 H2 HT 0.417 1.008 0 + 8093 WT1 2484 TIP3 OH2 OT -0.834 15.9994 0 + 8094 WT1 2484 TIP3 H1 HT 0.417 1.008 0 + 8095 WT1 2484 TIP3 H2 HT 0.417 1.008 0 + 8096 WT1 2485 TIP3 OH2 OT -0.834 15.9994 0 + 8097 WT1 2485 TIP3 H1 HT 0.417 1.008 0 + 8098 WT1 2485 TIP3 H2 HT 0.417 1.008 0 + 8099 WT1 2486 TIP3 OH2 OT -0.834 15.9994 0 + 8100 WT1 2486 TIP3 H1 HT 0.417 1.008 0 + 8101 WT1 2486 TIP3 H2 HT 0.417 1.008 0 + 8102 WT1 2487 TIP3 OH2 OT -0.834 15.9994 0 + 8103 WT1 2487 TIP3 H1 HT 0.417 1.008 0 + 8104 WT1 2487 TIP3 H2 HT 0.417 1.008 0 + 8105 WT1 2488 TIP3 OH2 OT -0.834 15.9994 0 + 8106 WT1 2488 TIP3 H1 HT 0.417 1.008 0 + 8107 WT1 2488 TIP3 H2 HT 0.417 1.008 0 + 8108 WT1 2489 TIP3 OH2 OT -0.834 15.9994 0 + 8109 WT1 2489 TIP3 H1 HT 0.417 1.008 0 + 8110 WT1 2489 TIP3 H2 HT 0.417 1.008 0 + 8111 WT1 2490 TIP3 OH2 OT -0.834 15.9994 0 + 8112 WT1 2490 TIP3 H1 HT 0.417 1.008 0 + 8113 WT1 2490 TIP3 H2 HT 0.417 1.008 0 + 8114 WT1 2491 TIP3 OH2 OT -0.834 15.9994 0 + 8115 WT1 2491 TIP3 H1 HT 0.417 1.008 0 + 8116 WT1 2491 TIP3 H2 HT 0.417 1.008 0 + 8117 WT1 2492 TIP3 OH2 OT -0.834 15.9994 0 + 8118 WT1 2492 TIP3 H1 HT 0.417 1.008 0 + 8119 WT1 2492 TIP3 H2 HT 0.417 1.008 0 + 8120 WT1 2493 TIP3 OH2 OT -0.834 15.9994 0 + 8121 WT1 2493 TIP3 H1 HT 0.417 1.008 0 + 8122 WT1 2493 TIP3 H2 HT 0.417 1.008 0 + 8123 WT1 2494 TIP3 OH2 OT -0.834 15.9994 0 + 8124 WT1 2494 TIP3 H1 HT 0.417 1.008 0 + 8125 WT1 2494 TIP3 H2 HT 0.417 1.008 0 + 8126 WT1 2495 TIP3 OH2 OT -0.834 15.9994 0 + 8127 WT1 2495 TIP3 H1 HT 0.417 1.008 0 + 8128 WT1 2495 TIP3 H2 HT 0.417 1.008 0 + 8129 WT1 2496 TIP3 OH2 OT -0.834 15.9994 0 + 8130 WT1 2496 TIP3 H1 HT 0.417 1.008 0 + 8131 WT1 2496 TIP3 H2 HT 0.417 1.008 0 + 8132 WT1 2497 TIP3 OH2 OT -0.834 15.9994 0 + 8133 WT1 2497 TIP3 H1 HT 0.417 1.008 0 + 8134 WT1 2497 TIP3 H2 HT 0.417 1.008 0 + 8135 WT1 2498 TIP3 OH2 OT -0.834 15.9994 0 + 8136 WT1 2498 TIP3 H1 HT 0.417 1.008 0 + 8137 WT1 2498 TIP3 H2 HT 0.417 1.008 0 + 8138 WT1 2499 TIP3 OH2 OT -0.834 15.9994 0 + 8139 WT1 2499 TIP3 H1 HT 0.417 1.008 0 + 8140 WT1 2499 TIP3 H2 HT 0.417 1.008 0 + 8141 WT1 2500 TIP3 OH2 OT -0.834 15.9994 0 + 8142 WT1 2500 TIP3 H1 HT 0.417 1.008 0 + 8143 WT1 2500 TIP3 H2 HT 0.417 1.008 0 + 8144 WT1 2502 TIP3 OH2 OT -0.834 15.9994 0 + 8145 WT1 2502 TIP3 H1 HT 0.417 1.008 0 + 8146 WT1 2502 TIP3 H2 HT 0.417 1.008 0 + 8147 WT1 2503 TIP3 OH2 OT -0.834 15.9994 0 + 8148 WT1 2503 TIP3 H1 HT 0.417 1.008 0 + 8149 WT1 2503 TIP3 H2 HT 0.417 1.008 0 + 8150 WT1 2505 TIP3 OH2 OT -0.834 15.9994 0 + 8151 WT1 2505 TIP3 H1 HT 0.417 1.008 0 + 8152 WT1 2505 TIP3 H2 HT 0.417 1.008 0 + 8153 WT1 2506 TIP3 OH2 OT -0.834 15.9994 0 + 8154 WT1 2506 TIP3 H1 HT 0.417 1.008 0 + 8155 WT1 2506 TIP3 H2 HT 0.417 1.008 0 + 8156 WT1 2508 TIP3 OH2 OT -0.834 15.9994 0 + 8157 WT1 2508 TIP3 H1 HT 0.417 1.008 0 + 8158 WT1 2508 TIP3 H2 HT 0.417 1.008 0 + 8159 WT1 2510 TIP3 OH2 OT -0.834 15.9994 0 + 8160 WT1 2510 TIP3 H1 HT 0.417 1.008 0 + 8161 WT1 2510 TIP3 H2 HT 0.417 1.008 0 + 8162 WT1 2511 TIP3 OH2 OT -0.834 15.9994 0 + 8163 WT1 2511 TIP3 H1 HT 0.417 1.008 0 + 8164 WT1 2511 TIP3 H2 HT 0.417 1.008 0 + 8165 WT1 2512 TIP3 OH2 OT -0.834 15.9994 0 + 8166 WT1 2512 TIP3 H1 HT 0.417 1.008 0 + 8167 WT1 2512 TIP3 H2 HT 0.417 1.008 0 + 8168 WT1 2513 TIP3 OH2 OT -0.834 15.9994 0 + 8169 WT1 2513 TIP3 H1 HT 0.417 1.008 0 + 8170 WT1 2513 TIP3 H2 HT 0.417 1.008 0 + 8171 WT1 2514 TIP3 OH2 OT -0.834 15.9994 0 + 8172 WT1 2514 TIP3 H1 HT 0.417 1.008 0 + 8173 WT1 2514 TIP3 H2 HT 0.417 1.008 0 + 8174 WT1 2515 TIP3 OH2 OT -0.834 15.9994 0 + 8175 WT1 2515 TIP3 H1 HT 0.417 1.008 0 + 8176 WT1 2515 TIP3 H2 HT 0.417 1.008 0 + 8177 WT1 2516 TIP3 OH2 OT -0.834 15.9994 0 + 8178 WT1 2516 TIP3 H1 HT 0.417 1.008 0 + 8179 WT1 2516 TIP3 H2 HT 0.417 1.008 0 + 8180 WT1 2517 TIP3 OH2 OT -0.834 15.9994 0 + 8181 WT1 2517 TIP3 H1 HT 0.417 1.008 0 + 8182 WT1 2517 TIP3 H2 HT 0.417 1.008 0 + 8183 WT1 2518 TIP3 OH2 OT -0.834 15.9994 0 + 8184 WT1 2518 TIP3 H1 HT 0.417 1.008 0 + 8185 WT1 2518 TIP3 H2 HT 0.417 1.008 0 + 8186 WT1 2519 TIP3 OH2 OT -0.834 15.9994 0 + 8187 WT1 2519 TIP3 H1 HT 0.417 1.008 0 + 8188 WT1 2519 TIP3 H2 HT 0.417 1.008 0 + 8189 WT1 2520 TIP3 OH2 OT -0.834 15.9994 0 + 8190 WT1 2520 TIP3 H1 HT 0.417 1.008 0 + 8191 WT1 2520 TIP3 H2 HT 0.417 1.008 0 + 8192 WT1 2521 TIP3 OH2 OT -0.834 15.9994 0 + 8193 WT1 2521 TIP3 H1 HT 0.417 1.008 0 + 8194 WT1 2521 TIP3 H2 HT 0.417 1.008 0 + 8195 WT1 2522 TIP3 OH2 OT -0.834 15.9994 0 + 8196 WT1 2522 TIP3 H1 HT 0.417 1.008 0 + 8197 WT1 2522 TIP3 H2 HT 0.417 1.008 0 + 8198 WT1 2523 TIP3 OH2 OT -0.834 15.9994 0 + 8199 WT1 2523 TIP3 H1 HT 0.417 1.008 0 + 8200 WT1 2523 TIP3 H2 HT 0.417 1.008 0 + 8201 WT1 2525 TIP3 OH2 OT -0.834 15.9994 0 + 8202 WT1 2525 TIP3 H1 HT 0.417 1.008 0 + 8203 WT1 2525 TIP3 H2 HT 0.417 1.008 0 + 8204 WT1 2526 TIP3 OH2 OT -0.834 15.9994 0 + 8205 WT1 2526 TIP3 H1 HT 0.417 1.008 0 + 8206 WT1 2526 TIP3 H2 HT 0.417 1.008 0 + 8207 WT1 2527 TIP3 OH2 OT -0.834 15.9994 0 + 8208 WT1 2527 TIP3 H1 HT 0.417 1.008 0 + 8209 WT1 2527 TIP3 H2 HT 0.417 1.008 0 + 8210 WT1 2528 TIP3 OH2 OT -0.834 15.9994 0 + 8211 WT1 2528 TIP3 H1 HT 0.417 1.008 0 + 8212 WT1 2528 TIP3 H2 HT 0.417 1.008 0 + 8213 WT1 2529 TIP3 OH2 OT -0.834 15.9994 0 + 8214 WT1 2529 TIP3 H1 HT 0.417 1.008 0 + 8215 WT1 2529 TIP3 H2 HT 0.417 1.008 0 + 8216 WT1 2530 TIP3 OH2 OT -0.834 15.9994 0 + 8217 WT1 2530 TIP3 H1 HT 0.417 1.008 0 + 8218 WT1 2530 TIP3 H2 HT 0.417 1.008 0 + 8219 WT1 2531 TIP3 OH2 OT -0.834 15.9994 0 + 8220 WT1 2531 TIP3 H1 HT 0.417 1.008 0 + 8221 WT1 2531 TIP3 H2 HT 0.417 1.008 0 + 8222 WT1 2532 TIP3 OH2 OT -0.834 15.9994 0 + 8223 WT1 2532 TIP3 H1 HT 0.417 1.008 0 + 8224 WT1 2532 TIP3 H2 HT 0.417 1.008 0 + 8225 WT1 2533 TIP3 OH2 OT -0.834 15.9994 0 + 8226 WT1 2533 TIP3 H1 HT 0.417 1.008 0 + 8227 WT1 2533 TIP3 H2 HT 0.417 1.008 0 + 8228 WT1 2534 TIP3 OH2 OT -0.834 15.9994 0 + 8229 WT1 2534 TIP3 H1 HT 0.417 1.008 0 + 8230 WT1 2534 TIP3 H2 HT 0.417 1.008 0 + 8231 WT1 2535 TIP3 OH2 OT -0.834 15.9994 0 + 8232 WT1 2535 TIP3 H1 HT 0.417 1.008 0 + 8233 WT1 2535 TIP3 H2 HT 0.417 1.008 0 + 8234 WT1 2536 TIP3 OH2 OT -0.834 15.9994 0 + 8235 WT1 2536 TIP3 H1 HT 0.417 1.008 0 + 8236 WT1 2536 TIP3 H2 HT 0.417 1.008 0 + 8237 WT1 2537 TIP3 OH2 OT -0.834 15.9994 0 + 8238 WT1 2537 TIP3 H1 HT 0.417 1.008 0 + 8239 WT1 2537 TIP3 H2 HT 0.417 1.008 0 + 8240 WT1 2538 TIP3 OH2 OT -0.834 15.9994 0 + 8241 WT1 2538 TIP3 H1 HT 0.417 1.008 0 + 8242 WT1 2538 TIP3 H2 HT 0.417 1.008 0 + 8243 WT1 2539 TIP3 OH2 OT -0.834 15.9994 0 + 8244 WT1 2539 TIP3 H1 HT 0.417 1.008 0 + 8245 WT1 2539 TIP3 H2 HT 0.417 1.008 0 + 8246 WT1 2540 TIP3 OH2 OT -0.834 15.9994 0 + 8247 WT1 2540 TIP3 H1 HT 0.417 1.008 0 + 8248 WT1 2540 TIP3 H2 HT 0.417 1.008 0 + 8249 WT1 2541 TIP3 OH2 OT -0.834 15.9994 0 + 8250 WT1 2541 TIP3 H1 HT 0.417 1.008 0 + 8251 WT1 2541 TIP3 H2 HT 0.417 1.008 0 + 8252 WT1 2542 TIP3 OH2 OT -0.834 15.9994 0 + 8253 WT1 2542 TIP3 H1 HT 0.417 1.008 0 + 8254 WT1 2542 TIP3 H2 HT 0.417 1.008 0 + 8255 WT1 2543 TIP3 OH2 OT -0.834 15.9994 0 + 8256 WT1 2543 TIP3 H1 HT 0.417 1.008 0 + 8257 WT1 2543 TIP3 H2 HT 0.417 1.008 0 + 8258 WT1 2544 TIP3 OH2 OT -0.834 15.9994 0 + 8259 WT1 2544 TIP3 H1 HT 0.417 1.008 0 + 8260 WT1 2544 TIP3 H2 HT 0.417 1.008 0 + 8261 WT1 2545 TIP3 OH2 OT -0.834 15.9994 0 + 8262 WT1 2545 TIP3 H1 HT 0.417 1.008 0 + 8263 WT1 2545 TIP3 H2 HT 0.417 1.008 0 + 8264 WT1 2546 TIP3 OH2 OT -0.834 15.9994 0 + 8265 WT1 2546 TIP3 H1 HT 0.417 1.008 0 + 8266 WT1 2546 TIP3 H2 HT 0.417 1.008 0 + 8267 WT1 2547 TIP3 OH2 OT -0.834 15.9994 0 + 8268 WT1 2547 TIP3 H1 HT 0.417 1.008 0 + 8269 WT1 2547 TIP3 H2 HT 0.417 1.008 0 + 8270 WT1 2548 TIP3 OH2 OT -0.834 15.9994 0 + 8271 WT1 2548 TIP3 H1 HT 0.417 1.008 0 + 8272 WT1 2548 TIP3 H2 HT 0.417 1.008 0 + 8273 WT1 2549 TIP3 OH2 OT -0.834 15.9994 0 + 8274 WT1 2549 TIP3 H1 HT 0.417 1.008 0 + 8275 WT1 2549 TIP3 H2 HT 0.417 1.008 0 + 8276 WT1 2550 TIP3 OH2 OT -0.834 15.9994 0 + 8277 WT1 2550 TIP3 H1 HT 0.417 1.008 0 + 8278 WT1 2550 TIP3 H2 HT 0.417 1.008 0 + 8279 WT1 2551 TIP3 OH2 OT -0.834 15.9994 0 + 8280 WT1 2551 TIP3 H1 HT 0.417 1.008 0 + 8281 WT1 2551 TIP3 H2 HT 0.417 1.008 0 + 8282 WT1 2552 TIP3 OH2 OT -0.834 15.9994 0 + 8283 WT1 2552 TIP3 H1 HT 0.417 1.008 0 + 8284 WT1 2552 TIP3 H2 HT 0.417 1.008 0 + 8285 WT1 2553 TIP3 OH2 OT -0.834 15.9994 0 + 8286 WT1 2553 TIP3 H1 HT 0.417 1.008 0 + 8287 WT1 2553 TIP3 H2 HT 0.417 1.008 0 + 8288 WT1 2554 TIP3 OH2 OT -0.834 15.9994 0 + 8289 WT1 2554 TIP3 H1 HT 0.417 1.008 0 + 8290 WT1 2554 TIP3 H2 HT 0.417 1.008 0 + 8291 WT1 2555 TIP3 OH2 OT -0.834 15.9994 0 + 8292 WT1 2555 TIP3 H1 HT 0.417 1.008 0 + 8293 WT1 2555 TIP3 H2 HT 0.417 1.008 0 + 8294 WT1 2556 TIP3 OH2 OT -0.834 15.9994 0 + 8295 WT1 2556 TIP3 H1 HT 0.417 1.008 0 + 8296 WT1 2556 TIP3 H2 HT 0.417 1.008 0 + 8297 WT1 2557 TIP3 OH2 OT -0.834 15.9994 0 + 8298 WT1 2557 TIP3 H1 HT 0.417 1.008 0 + 8299 WT1 2557 TIP3 H2 HT 0.417 1.008 0 + 8300 WT1 2558 TIP3 OH2 OT -0.834 15.9994 0 + 8301 WT1 2558 TIP3 H1 HT 0.417 1.008 0 + 8302 WT1 2558 TIP3 H2 HT 0.417 1.008 0 + 8303 WT1 2559 TIP3 OH2 OT -0.834 15.9994 0 + 8304 WT1 2559 TIP3 H1 HT 0.417 1.008 0 + 8305 WT1 2559 TIP3 H2 HT 0.417 1.008 0 + 8306 WT1 2560 TIP3 OH2 OT -0.834 15.9994 0 + 8307 WT1 2560 TIP3 H1 HT 0.417 1.008 0 + 8308 WT1 2560 TIP3 H2 HT 0.417 1.008 0 + 8309 WT1 2561 TIP3 OH2 OT -0.834 15.9994 0 + 8310 WT1 2561 TIP3 H1 HT 0.417 1.008 0 + 8311 WT1 2561 TIP3 H2 HT 0.417 1.008 0 + 8312 WT1 2562 TIP3 OH2 OT -0.834 15.9994 0 + 8313 WT1 2562 TIP3 H1 HT 0.417 1.008 0 + 8314 WT1 2562 TIP3 H2 HT 0.417 1.008 0 + 8315 WT1 2563 TIP3 OH2 OT -0.834 15.9994 0 + 8316 WT1 2563 TIP3 H1 HT 0.417 1.008 0 + 8317 WT1 2563 TIP3 H2 HT 0.417 1.008 0 + 8318 WT1 2564 TIP3 OH2 OT -0.834 15.9994 0 + 8319 WT1 2564 TIP3 H1 HT 0.417 1.008 0 + 8320 WT1 2564 TIP3 H2 HT 0.417 1.008 0 + 8321 WT1 2565 TIP3 OH2 OT -0.834 15.9994 0 + 8322 WT1 2565 TIP3 H1 HT 0.417 1.008 0 + 8323 WT1 2565 TIP3 H2 HT 0.417 1.008 0 + 8324 WT1 2566 TIP3 OH2 OT -0.834 15.9994 0 + 8325 WT1 2566 TIP3 H1 HT 0.417 1.008 0 + 8326 WT1 2566 TIP3 H2 HT 0.417 1.008 0 + 8327 WT1 2567 TIP3 OH2 OT -0.834 15.9994 0 + 8328 WT1 2567 TIP3 H1 HT 0.417 1.008 0 + 8329 WT1 2567 TIP3 H2 HT 0.417 1.008 0 + 8330 WT1 2568 TIP3 OH2 OT -0.834 15.9994 0 + 8331 WT1 2568 TIP3 H1 HT 0.417 1.008 0 + 8332 WT1 2568 TIP3 H2 HT 0.417 1.008 0 + 8333 WT1 2569 TIP3 OH2 OT -0.834 15.9994 0 + 8334 WT1 2569 TIP3 H1 HT 0.417 1.008 0 + 8335 WT1 2569 TIP3 H2 HT 0.417 1.008 0 + 8336 WT1 2570 TIP3 OH2 OT -0.834 15.9994 0 + 8337 WT1 2570 TIP3 H1 HT 0.417 1.008 0 + 8338 WT1 2570 TIP3 H2 HT 0.417 1.008 0 + 8339 WT1 2571 TIP3 OH2 OT -0.834 15.9994 0 + 8340 WT1 2571 TIP3 H1 HT 0.417 1.008 0 + 8341 WT1 2571 TIP3 H2 HT 0.417 1.008 0 + 8342 WT1 2572 TIP3 OH2 OT -0.834 15.9994 0 + 8343 WT1 2572 TIP3 H1 HT 0.417 1.008 0 + 8344 WT1 2572 TIP3 H2 HT 0.417 1.008 0 + 8345 WT1 2573 TIP3 OH2 OT -0.834 15.9994 0 + 8346 WT1 2573 TIP3 H1 HT 0.417 1.008 0 + 8347 WT1 2573 TIP3 H2 HT 0.417 1.008 0 + 8348 WT1 2574 TIP3 OH2 OT -0.834 15.9994 0 + 8349 WT1 2574 TIP3 H1 HT 0.417 1.008 0 + 8350 WT1 2574 TIP3 H2 HT 0.417 1.008 0 + 8351 WT1 2575 TIP3 OH2 OT -0.834 15.9994 0 + 8352 WT1 2575 TIP3 H1 HT 0.417 1.008 0 + 8353 WT1 2575 TIP3 H2 HT 0.417 1.008 0 + 8354 WT1 2576 TIP3 OH2 OT -0.834 15.9994 0 + 8355 WT1 2576 TIP3 H1 HT 0.417 1.008 0 + 8356 WT1 2576 TIP3 H2 HT 0.417 1.008 0 + 8357 WT1 2577 TIP3 OH2 OT -0.834 15.9994 0 + 8358 WT1 2577 TIP3 H1 HT 0.417 1.008 0 + 8359 WT1 2577 TIP3 H2 HT 0.417 1.008 0 + 8360 WT1 2578 TIP3 OH2 OT -0.834 15.9994 0 + 8361 WT1 2578 TIP3 H1 HT 0.417 1.008 0 + 8362 WT1 2578 TIP3 H2 HT 0.417 1.008 0 + 8363 WT1 2579 TIP3 OH2 OT -0.834 15.9994 0 + 8364 WT1 2579 TIP3 H1 HT 0.417 1.008 0 + 8365 WT1 2579 TIP3 H2 HT 0.417 1.008 0 + 8366 WT1 2580 TIP3 OH2 OT -0.834 15.9994 0 + 8367 WT1 2580 TIP3 H1 HT 0.417 1.008 0 + 8368 WT1 2580 TIP3 H2 HT 0.417 1.008 0 + 8369 WT1 2581 TIP3 OH2 OT -0.834 15.9994 0 + 8370 WT1 2581 TIP3 H1 HT 0.417 1.008 0 + 8371 WT1 2581 TIP3 H2 HT 0.417 1.008 0 + 8372 WT1 2582 TIP3 OH2 OT -0.834 15.9994 0 + 8373 WT1 2582 TIP3 H1 HT 0.417 1.008 0 + 8374 WT1 2582 TIP3 H2 HT 0.417 1.008 0 + 8375 WT1 2583 TIP3 OH2 OT -0.834 15.9994 0 + 8376 WT1 2583 TIP3 H1 HT 0.417 1.008 0 + 8377 WT1 2583 TIP3 H2 HT 0.417 1.008 0 + 8378 WT1 2584 TIP3 OH2 OT -0.834 15.9994 0 + 8379 WT1 2584 TIP3 H1 HT 0.417 1.008 0 + 8380 WT1 2584 TIP3 H2 HT 0.417 1.008 0 + 8381 WT1 2585 TIP3 OH2 OT -0.834 15.9994 0 + 8382 WT1 2585 TIP3 H1 HT 0.417 1.008 0 + 8383 WT1 2585 TIP3 H2 HT 0.417 1.008 0 + 8384 WT1 2586 TIP3 OH2 OT -0.834 15.9994 0 + 8385 WT1 2586 TIP3 H1 HT 0.417 1.008 0 + 8386 WT1 2586 TIP3 H2 HT 0.417 1.008 0 + 8387 WT1 2587 TIP3 OH2 OT -0.834 15.9994 0 + 8388 WT1 2587 TIP3 H1 HT 0.417 1.008 0 + 8389 WT1 2587 TIP3 H2 HT 0.417 1.008 0 + 8390 WT1 2588 TIP3 OH2 OT -0.834 15.9994 0 + 8391 WT1 2588 TIP3 H1 HT 0.417 1.008 0 + 8392 WT1 2588 TIP3 H2 HT 0.417 1.008 0 + 8393 WT1 2589 TIP3 OH2 OT -0.834 15.9994 0 + 8394 WT1 2589 TIP3 H1 HT 0.417 1.008 0 + 8395 WT1 2589 TIP3 H2 HT 0.417 1.008 0 + 8396 WT1 2590 TIP3 OH2 OT -0.834 15.9994 0 + 8397 WT1 2590 TIP3 H1 HT 0.417 1.008 0 + 8398 WT1 2590 TIP3 H2 HT 0.417 1.008 0 + 8399 WT1 2591 TIP3 OH2 OT -0.834 15.9994 0 + 8400 WT1 2591 TIP3 H1 HT 0.417 1.008 0 + 8401 WT1 2591 TIP3 H2 HT 0.417 1.008 0 + 8402 WT1 2592 TIP3 OH2 OT -0.834 15.9994 0 + 8403 WT1 2592 TIP3 H1 HT 0.417 1.008 0 + 8404 WT1 2592 TIP3 H2 HT 0.417 1.008 0 + 8405 WT1 2593 TIP3 OH2 OT -0.834 15.9994 0 + 8406 WT1 2593 TIP3 H1 HT 0.417 1.008 0 + 8407 WT1 2593 TIP3 H2 HT 0.417 1.008 0 + 8408 WT1 2594 TIP3 OH2 OT -0.834 15.9994 0 + 8409 WT1 2594 TIP3 H1 HT 0.417 1.008 0 + 8410 WT1 2594 TIP3 H2 HT 0.417 1.008 0 + 8411 WT1 2596 TIP3 OH2 OT -0.834 15.9994 0 + 8412 WT1 2596 TIP3 H1 HT 0.417 1.008 0 + 8413 WT1 2596 TIP3 H2 HT 0.417 1.008 0 + 8414 WT1 2597 TIP3 OH2 OT -0.834 15.9994 0 + 8415 WT1 2597 TIP3 H1 HT 0.417 1.008 0 + 8416 WT1 2597 TIP3 H2 HT 0.417 1.008 0 + 8417 WT1 2598 TIP3 OH2 OT -0.834 15.9994 0 + 8418 WT1 2598 TIP3 H1 HT 0.417 1.008 0 + 8419 WT1 2598 TIP3 H2 HT 0.417 1.008 0 + 8420 WT1 2599 TIP3 OH2 OT -0.834 15.9994 0 + 8421 WT1 2599 TIP3 H1 HT 0.417 1.008 0 + 8422 WT1 2599 TIP3 H2 HT 0.417 1.008 0 + 8423 WT1 2600 TIP3 OH2 OT -0.834 15.9994 0 + 8424 WT1 2600 TIP3 H1 HT 0.417 1.008 0 + 8425 WT1 2600 TIP3 H2 HT 0.417 1.008 0 + 8426 WT1 2601 TIP3 OH2 OT -0.834 15.9994 0 + 8427 WT1 2601 TIP3 H1 HT 0.417 1.008 0 + 8428 WT1 2601 TIP3 H2 HT 0.417 1.008 0 + 8429 WT1 2602 TIP3 OH2 OT -0.834 15.9994 0 + 8430 WT1 2602 TIP3 H1 HT 0.417 1.008 0 + 8431 WT1 2602 TIP3 H2 HT 0.417 1.008 0 + 8432 WT1 2603 TIP3 OH2 OT -0.834 15.9994 0 + 8433 WT1 2603 TIP3 H1 HT 0.417 1.008 0 + 8434 WT1 2603 TIP3 H2 HT 0.417 1.008 0 + 8435 WT1 2604 TIP3 OH2 OT -0.834 15.9994 0 + 8436 WT1 2604 TIP3 H1 HT 0.417 1.008 0 + 8437 WT1 2604 TIP3 H2 HT 0.417 1.008 0 + 8438 WT1 2605 TIP3 OH2 OT -0.834 15.9994 0 + 8439 WT1 2605 TIP3 H1 HT 0.417 1.008 0 + 8440 WT1 2605 TIP3 H2 HT 0.417 1.008 0 + 8441 WT1 2606 TIP3 OH2 OT -0.834 15.9994 0 + 8442 WT1 2606 TIP3 H1 HT 0.417 1.008 0 + 8443 WT1 2606 TIP3 H2 HT 0.417 1.008 0 + 8444 WT1 2607 TIP3 OH2 OT -0.834 15.9994 0 + 8445 WT1 2607 TIP3 H1 HT 0.417 1.008 0 + 8446 WT1 2607 TIP3 H2 HT 0.417 1.008 0 + 8447 WT1 2608 TIP3 OH2 OT -0.834 15.9994 0 + 8448 WT1 2608 TIP3 H1 HT 0.417 1.008 0 + 8449 WT1 2608 TIP3 H2 HT 0.417 1.008 0 + 8450 WT1 2609 TIP3 OH2 OT -0.834 15.9994 0 + 8451 WT1 2609 TIP3 H1 HT 0.417 1.008 0 + 8452 WT1 2609 TIP3 H2 HT 0.417 1.008 0 + 8453 WT1 2610 TIP3 OH2 OT -0.834 15.9994 0 + 8454 WT1 2610 TIP3 H1 HT 0.417 1.008 0 + 8455 WT1 2610 TIP3 H2 HT 0.417 1.008 0 + 8456 WT1 2611 TIP3 OH2 OT -0.834 15.9994 0 + 8457 WT1 2611 TIP3 H1 HT 0.417 1.008 0 + 8458 WT1 2611 TIP3 H2 HT 0.417 1.008 0 + 8459 WT1 2612 TIP3 OH2 OT -0.834 15.9994 0 + 8460 WT1 2612 TIP3 H1 HT 0.417 1.008 0 + 8461 WT1 2612 TIP3 H2 HT 0.417 1.008 0 + 8462 WT1 2613 TIP3 OH2 OT -0.834 15.9994 0 + 8463 WT1 2613 TIP3 H1 HT 0.417 1.008 0 + 8464 WT1 2613 TIP3 H2 HT 0.417 1.008 0 + 8465 WT1 2614 TIP3 OH2 OT -0.834 15.9994 0 + 8466 WT1 2614 TIP3 H1 HT 0.417 1.008 0 + 8467 WT1 2614 TIP3 H2 HT 0.417 1.008 0 + 8468 WT1 2615 TIP3 OH2 OT -0.834 15.9994 0 + 8469 WT1 2615 TIP3 H1 HT 0.417 1.008 0 + 8470 WT1 2615 TIP3 H2 HT 0.417 1.008 0 + 8471 WT1 2616 TIP3 OH2 OT -0.834 15.9994 0 + 8472 WT1 2616 TIP3 H1 HT 0.417 1.008 0 + 8473 WT1 2616 TIP3 H2 HT 0.417 1.008 0 + 8474 WT1 2617 TIP3 OH2 OT -0.834 15.9994 0 + 8475 WT1 2617 TIP3 H1 HT 0.417 1.008 0 + 8476 WT1 2617 TIP3 H2 HT 0.417 1.008 0 + 8477 WT1 2618 TIP3 OH2 OT -0.834 15.9994 0 + 8478 WT1 2618 TIP3 H1 HT 0.417 1.008 0 + 8479 WT1 2618 TIP3 H2 HT 0.417 1.008 0 + 8480 WT1 2619 TIP3 OH2 OT -0.834 15.9994 0 + 8481 WT1 2619 TIP3 H1 HT 0.417 1.008 0 + 8482 WT1 2619 TIP3 H2 HT 0.417 1.008 0 + 8483 WT1 2620 TIP3 OH2 OT -0.834 15.9994 0 + 8484 WT1 2620 TIP3 H1 HT 0.417 1.008 0 + 8485 WT1 2620 TIP3 H2 HT 0.417 1.008 0 + 8486 WT1 2621 TIP3 OH2 OT -0.834 15.9994 0 + 8487 WT1 2621 TIP3 H1 HT 0.417 1.008 0 + 8488 WT1 2621 TIP3 H2 HT 0.417 1.008 0 + 8489 WT1 2622 TIP3 OH2 OT -0.834 15.9994 0 + 8490 WT1 2622 TIP3 H1 HT 0.417 1.008 0 + 8491 WT1 2622 TIP3 H2 HT 0.417 1.008 0 + 8492 WT1 2623 TIP3 OH2 OT -0.834 15.9994 0 + 8493 WT1 2623 TIP3 H1 HT 0.417 1.008 0 + 8494 WT1 2623 TIP3 H2 HT 0.417 1.008 0 + 8495 WT1 2625 TIP3 OH2 OT -0.834 15.9994 0 + 8496 WT1 2625 TIP3 H1 HT 0.417 1.008 0 + 8497 WT1 2625 TIP3 H2 HT 0.417 1.008 0 + 8498 WT1 2626 TIP3 OH2 OT -0.834 15.9994 0 + 8499 WT1 2626 TIP3 H1 HT 0.417 1.008 0 + 8500 WT1 2626 TIP3 H2 HT 0.417 1.008 0 + 8501 WT1 2627 TIP3 OH2 OT -0.834 15.9994 0 + 8502 WT1 2627 TIP3 H1 HT 0.417 1.008 0 + 8503 WT1 2627 TIP3 H2 HT 0.417 1.008 0 + 8504 WT1 2628 TIP3 OH2 OT -0.834 15.9994 0 + 8505 WT1 2628 TIP3 H1 HT 0.417 1.008 0 + 8506 WT1 2628 TIP3 H2 HT 0.417 1.008 0 + 8507 WT1 2629 TIP3 OH2 OT -0.834 15.9994 0 + 8508 WT1 2629 TIP3 H1 HT 0.417 1.008 0 + 8509 WT1 2629 TIP3 H2 HT 0.417 1.008 0 + 8510 WT1 2631 TIP3 OH2 OT -0.834 15.9994 0 + 8511 WT1 2631 TIP3 H1 HT 0.417 1.008 0 + 8512 WT1 2631 TIP3 H2 HT 0.417 1.008 0 + 8513 WT1 2632 TIP3 OH2 OT -0.834 15.9994 0 + 8514 WT1 2632 TIP3 H1 HT 0.417 1.008 0 + 8515 WT1 2632 TIP3 H2 HT 0.417 1.008 0 + 8516 WT1 2633 TIP3 OH2 OT -0.834 15.9994 0 + 8517 WT1 2633 TIP3 H1 HT 0.417 1.008 0 + 8518 WT1 2633 TIP3 H2 HT 0.417 1.008 0 + 8519 WT1 2634 TIP3 OH2 OT -0.834 15.9994 0 + 8520 WT1 2634 TIP3 H1 HT 0.417 1.008 0 + 8521 WT1 2634 TIP3 H2 HT 0.417 1.008 0 + 8522 WT1 2635 TIP3 OH2 OT -0.834 15.9994 0 + 8523 WT1 2635 TIP3 H1 HT 0.417 1.008 0 + 8524 WT1 2635 TIP3 H2 HT 0.417 1.008 0 + 8525 WT1 2636 TIP3 OH2 OT -0.834 15.9994 0 + 8526 WT1 2636 TIP3 H1 HT 0.417 1.008 0 + 8527 WT1 2636 TIP3 H2 HT 0.417 1.008 0 + 8528 WT1 2637 TIP3 OH2 OT -0.834 15.9994 0 + 8529 WT1 2637 TIP3 H1 HT 0.417 1.008 0 + 8530 WT1 2637 TIP3 H2 HT 0.417 1.008 0 + 8531 WT1 2638 TIP3 OH2 OT -0.834 15.9994 0 + 8532 WT1 2638 TIP3 H1 HT 0.417 1.008 0 + 8533 WT1 2638 TIP3 H2 HT 0.417 1.008 0 + 8534 WT1 2639 TIP3 OH2 OT -0.834 15.9994 0 + 8535 WT1 2639 TIP3 H1 HT 0.417 1.008 0 + 8536 WT1 2639 TIP3 H2 HT 0.417 1.008 0 + 8537 WT1 2640 TIP3 OH2 OT -0.834 15.9994 0 + 8538 WT1 2640 TIP3 H1 HT 0.417 1.008 0 + 8539 WT1 2640 TIP3 H2 HT 0.417 1.008 0 + 8540 WT1 2641 TIP3 OH2 OT -0.834 15.9994 0 + 8541 WT1 2641 TIP3 H1 HT 0.417 1.008 0 + 8542 WT1 2641 TIP3 H2 HT 0.417 1.008 0 + 8543 WT1 2642 TIP3 OH2 OT -0.834 15.9994 0 + 8544 WT1 2642 TIP3 H1 HT 0.417 1.008 0 + 8545 WT1 2642 TIP3 H2 HT 0.417 1.008 0 + 8546 WT1 2644 TIP3 OH2 OT -0.834 15.9994 0 + 8547 WT1 2644 TIP3 H1 HT 0.417 1.008 0 + 8548 WT1 2644 TIP3 H2 HT 0.417 1.008 0 + 8549 WT1 2645 TIP3 OH2 OT -0.834 15.9994 0 + 8550 WT1 2645 TIP3 H1 HT 0.417 1.008 0 + 8551 WT1 2645 TIP3 H2 HT 0.417 1.008 0 + 8552 WT1 2646 TIP3 OH2 OT -0.834 15.9994 0 + 8553 WT1 2646 TIP3 H1 HT 0.417 1.008 0 + 8554 WT1 2646 TIP3 H2 HT 0.417 1.008 0 + 8555 WT1 2647 TIP3 OH2 OT -0.834 15.9994 0 + 8556 WT1 2647 TIP3 H1 HT 0.417 1.008 0 + 8557 WT1 2647 TIP3 H2 HT 0.417 1.008 0 + 8558 WT1 2648 TIP3 OH2 OT -0.834 15.9994 0 + 8559 WT1 2648 TIP3 H1 HT 0.417 1.008 0 + 8560 WT1 2648 TIP3 H2 HT 0.417 1.008 0 + 8561 WT1 2649 TIP3 OH2 OT -0.834 15.9994 0 + 8562 WT1 2649 TIP3 H1 HT 0.417 1.008 0 + 8563 WT1 2649 TIP3 H2 HT 0.417 1.008 0 + 8564 WT1 2650 TIP3 OH2 OT -0.834 15.9994 0 + 8565 WT1 2650 TIP3 H1 HT 0.417 1.008 0 + 8566 WT1 2650 TIP3 H2 HT 0.417 1.008 0 + 8567 WT1 2651 TIP3 OH2 OT -0.834 15.9994 0 + 8568 WT1 2651 TIP3 H1 HT 0.417 1.008 0 + 8569 WT1 2651 TIP3 H2 HT 0.417 1.008 0 + 8570 WT1 2653 TIP3 OH2 OT -0.834 15.9994 0 + 8571 WT1 2653 TIP3 H1 HT 0.417 1.008 0 + 8572 WT1 2653 TIP3 H2 HT 0.417 1.008 0 + 8573 WT1 2654 TIP3 OH2 OT -0.834 15.9994 0 + 8574 WT1 2654 TIP3 H1 HT 0.417 1.008 0 + 8575 WT1 2654 TIP3 H2 HT 0.417 1.008 0 + 8576 WT1 2655 TIP3 OH2 OT -0.834 15.9994 0 + 8577 WT1 2655 TIP3 H1 HT 0.417 1.008 0 + 8578 WT1 2655 TIP3 H2 HT 0.417 1.008 0 + 8579 WT1 2656 TIP3 OH2 OT -0.834 15.9994 0 + 8580 WT1 2656 TIP3 H1 HT 0.417 1.008 0 + 8581 WT1 2656 TIP3 H2 HT 0.417 1.008 0 + 8582 WT1 2657 TIP3 OH2 OT -0.834 15.9994 0 + 8583 WT1 2657 TIP3 H1 HT 0.417 1.008 0 + 8584 WT1 2657 TIP3 H2 HT 0.417 1.008 0 + 8585 WT1 2658 TIP3 OH2 OT -0.834 15.9994 0 + 8586 WT1 2658 TIP3 H1 HT 0.417 1.008 0 + 8587 WT1 2658 TIP3 H2 HT 0.417 1.008 0 + 8588 WT1 2659 TIP3 OH2 OT -0.834 15.9994 0 + 8589 WT1 2659 TIP3 H1 HT 0.417 1.008 0 + 8590 WT1 2659 TIP3 H2 HT 0.417 1.008 0 + 8591 WT1 2660 TIP3 OH2 OT -0.834 15.9994 0 + 8592 WT1 2660 TIP3 H1 HT 0.417 1.008 0 + 8593 WT1 2660 TIP3 H2 HT 0.417 1.008 0 + 8594 WT1 2661 TIP3 OH2 OT -0.834 15.9994 0 + 8595 WT1 2661 TIP3 H1 HT 0.417 1.008 0 + 8596 WT1 2661 TIP3 H2 HT 0.417 1.008 0 + 8597 WT1 2662 TIP3 OH2 OT -0.834 15.9994 0 + 8598 WT1 2662 TIP3 H1 HT 0.417 1.008 0 + 8599 WT1 2662 TIP3 H2 HT 0.417 1.008 0 + 8600 WT1 2663 TIP3 OH2 OT -0.834 15.9994 0 + 8601 WT1 2663 TIP3 H1 HT 0.417 1.008 0 + 8602 WT1 2663 TIP3 H2 HT 0.417 1.008 0 + 8603 WT1 2664 TIP3 OH2 OT -0.834 15.9994 0 + 8604 WT1 2664 TIP3 H1 HT 0.417 1.008 0 + 8605 WT1 2664 TIP3 H2 HT 0.417 1.008 0 + 8606 WT1 2665 TIP3 OH2 OT -0.834 15.9994 0 + 8607 WT1 2665 TIP3 H1 HT 0.417 1.008 0 + 8608 WT1 2665 TIP3 H2 HT 0.417 1.008 0 + 8609 WT1 2666 TIP3 OH2 OT -0.834 15.9994 0 + 8610 WT1 2666 TIP3 H1 HT 0.417 1.008 0 + 8611 WT1 2666 TIP3 H2 HT 0.417 1.008 0 + 8612 WT1 2667 TIP3 OH2 OT -0.834 15.9994 0 + 8613 WT1 2667 TIP3 H1 HT 0.417 1.008 0 + 8614 WT1 2667 TIP3 H2 HT 0.417 1.008 0 + 8615 WT1 2668 TIP3 OH2 OT -0.834 15.9994 0 + 8616 WT1 2668 TIP3 H1 HT 0.417 1.008 0 + 8617 WT1 2668 TIP3 H2 HT 0.417 1.008 0 + 8618 WT1 2669 TIP3 OH2 OT -0.834 15.9994 0 + 8619 WT1 2669 TIP3 H1 HT 0.417 1.008 0 + 8620 WT1 2669 TIP3 H2 HT 0.417 1.008 0 + 8621 WT1 2670 TIP3 OH2 OT -0.834 15.9994 0 + 8622 WT1 2670 TIP3 H1 HT 0.417 1.008 0 + 8623 WT1 2670 TIP3 H2 HT 0.417 1.008 0 + 8624 WT1 2671 TIP3 OH2 OT -0.834 15.9994 0 + 8625 WT1 2671 TIP3 H1 HT 0.417 1.008 0 + 8626 WT1 2671 TIP3 H2 HT 0.417 1.008 0 + 8627 WT1 2672 TIP3 OH2 OT -0.834 15.9994 0 + 8628 WT1 2672 TIP3 H1 HT 0.417 1.008 0 + 8629 WT1 2672 TIP3 H2 HT 0.417 1.008 0 + 8630 WT1 2673 TIP3 OH2 OT -0.834 15.9994 0 + 8631 WT1 2673 TIP3 H1 HT 0.417 1.008 0 + 8632 WT1 2673 TIP3 H2 HT 0.417 1.008 0 + 8633 WT1 2674 TIP3 OH2 OT -0.834 15.9994 0 + 8634 WT1 2674 TIP3 H1 HT 0.417 1.008 0 + 8635 WT1 2674 TIP3 H2 HT 0.417 1.008 0 + 8636 WT1 2675 TIP3 OH2 OT -0.834 15.9994 0 + 8637 WT1 2675 TIP3 H1 HT 0.417 1.008 0 + 8638 WT1 2675 TIP3 H2 HT 0.417 1.008 0 + 8639 WT1 2676 TIP3 OH2 OT -0.834 15.9994 0 + 8640 WT1 2676 TIP3 H1 HT 0.417 1.008 0 + 8641 WT1 2676 TIP3 H2 HT 0.417 1.008 0 + 8642 WT1 2677 TIP3 OH2 OT -0.834 15.9994 0 + 8643 WT1 2677 TIP3 H1 HT 0.417 1.008 0 + 8644 WT1 2677 TIP3 H2 HT 0.417 1.008 0 + 8645 WT1 2678 TIP3 OH2 OT -0.834 15.9994 0 + 8646 WT1 2678 TIP3 H1 HT 0.417 1.008 0 + 8647 WT1 2678 TIP3 H2 HT 0.417 1.008 0 + 8648 WT1 2679 TIP3 OH2 OT -0.834 15.9994 0 + 8649 WT1 2679 TIP3 H1 HT 0.417 1.008 0 + 8650 WT1 2679 TIP3 H2 HT 0.417 1.008 0 + 8651 WT1 2680 TIP3 OH2 OT -0.834 15.9994 0 + 8652 WT1 2680 TIP3 H1 HT 0.417 1.008 0 + 8653 WT1 2680 TIP3 H2 HT 0.417 1.008 0 + 8654 WT1 2681 TIP3 OH2 OT -0.834 15.9994 0 + 8655 WT1 2681 TIP3 H1 HT 0.417 1.008 0 + 8656 WT1 2681 TIP3 H2 HT 0.417 1.008 0 + 8657 WT1 2682 TIP3 OH2 OT -0.834 15.9994 0 + 8658 WT1 2682 TIP3 H1 HT 0.417 1.008 0 + 8659 WT1 2682 TIP3 H2 HT 0.417 1.008 0 + 8660 WT1 2683 TIP3 OH2 OT -0.834 15.9994 0 + 8661 WT1 2683 TIP3 H1 HT 0.417 1.008 0 + 8662 WT1 2683 TIP3 H2 HT 0.417 1.008 0 + 8663 WT1 2684 TIP3 OH2 OT -0.834 15.9994 0 + 8664 WT1 2684 TIP3 H1 HT 0.417 1.008 0 + 8665 WT1 2684 TIP3 H2 HT 0.417 1.008 0 + 8666 WT1 2685 TIP3 OH2 OT -0.834 15.9994 0 + 8667 WT1 2685 TIP3 H1 HT 0.417 1.008 0 + 8668 WT1 2685 TIP3 H2 HT 0.417 1.008 0 + 8669 WT1 2686 TIP3 OH2 OT -0.834 15.9994 0 + 8670 WT1 2686 TIP3 H1 HT 0.417 1.008 0 + 8671 WT1 2686 TIP3 H2 HT 0.417 1.008 0 + 8672 WT1 2687 TIP3 OH2 OT -0.834 15.9994 0 + 8673 WT1 2687 TIP3 H1 HT 0.417 1.008 0 + 8674 WT1 2687 TIP3 H2 HT 0.417 1.008 0 + 8675 WT1 2688 TIP3 OH2 OT -0.834 15.9994 0 + 8676 WT1 2688 TIP3 H1 HT 0.417 1.008 0 + 8677 WT1 2688 TIP3 H2 HT 0.417 1.008 0 + 8678 WT1 2689 TIP3 OH2 OT -0.834 15.9994 0 + 8679 WT1 2689 TIP3 H1 HT 0.417 1.008 0 + 8680 WT1 2689 TIP3 H2 HT 0.417 1.008 0 + 8681 WT1 2690 TIP3 OH2 OT -0.834 15.9994 0 + 8682 WT1 2690 TIP3 H1 HT 0.417 1.008 0 + 8683 WT1 2690 TIP3 H2 HT 0.417 1.008 0 + 8684 WT1 2691 TIP3 OH2 OT -0.834 15.9994 0 + 8685 WT1 2691 TIP3 H1 HT 0.417 1.008 0 + 8686 WT1 2691 TIP3 H2 HT 0.417 1.008 0 + 8687 WT1 2692 TIP3 OH2 OT -0.834 15.9994 0 + 8688 WT1 2692 TIP3 H1 HT 0.417 1.008 0 + 8689 WT1 2692 TIP3 H2 HT 0.417 1.008 0 + 8690 WT1 2693 TIP3 OH2 OT -0.834 15.9994 0 + 8691 WT1 2693 TIP3 H1 HT 0.417 1.008 0 + 8692 WT1 2693 TIP3 H2 HT 0.417 1.008 0 + 8693 WT1 2694 TIP3 OH2 OT -0.834 15.9994 0 + 8694 WT1 2694 TIP3 H1 HT 0.417 1.008 0 + 8695 WT1 2694 TIP3 H2 HT 0.417 1.008 0 + 8696 WT1 2695 TIP3 OH2 OT -0.834 15.9994 0 + 8697 WT1 2695 TIP3 H1 HT 0.417 1.008 0 + 8698 WT1 2695 TIP3 H2 HT 0.417 1.008 0 + 8699 WT1 2696 TIP3 OH2 OT -0.834 15.9994 0 + 8700 WT1 2696 TIP3 H1 HT 0.417 1.008 0 + 8701 WT1 2696 TIP3 H2 HT 0.417 1.008 0 + 8702 WT1 2697 TIP3 OH2 OT -0.834 15.9994 0 + 8703 WT1 2697 TIP3 H1 HT 0.417 1.008 0 + 8704 WT1 2697 TIP3 H2 HT 0.417 1.008 0 + 8705 WT1 2698 TIP3 OH2 OT -0.834 15.9994 0 + 8706 WT1 2698 TIP3 H1 HT 0.417 1.008 0 + 8707 WT1 2698 TIP3 H2 HT 0.417 1.008 0 + 8708 WT1 2699 TIP3 OH2 OT -0.834 15.9994 0 + 8709 WT1 2699 TIP3 H1 HT 0.417 1.008 0 + 8710 WT1 2699 TIP3 H2 HT 0.417 1.008 0 + 8711 WT1 2700 TIP3 OH2 OT -0.834 15.9994 0 + 8712 WT1 2700 TIP3 H1 HT 0.417 1.008 0 + 8713 WT1 2700 TIP3 H2 HT 0.417 1.008 0 + 8714 WT1 2701 TIP3 OH2 OT -0.834 15.9994 0 + 8715 WT1 2701 TIP3 H1 HT 0.417 1.008 0 + 8716 WT1 2701 TIP3 H2 HT 0.417 1.008 0 + 8717 WT1 2702 TIP3 OH2 OT -0.834 15.9994 0 + 8718 WT1 2702 TIP3 H1 HT 0.417 1.008 0 + 8719 WT1 2702 TIP3 H2 HT 0.417 1.008 0 + 8720 WT1 2703 TIP3 OH2 OT -0.834 15.9994 0 + 8721 WT1 2703 TIP3 H1 HT 0.417 1.008 0 + 8722 WT1 2703 TIP3 H2 HT 0.417 1.008 0 + 8723 WT1 2704 TIP3 OH2 OT -0.834 15.9994 0 + 8724 WT1 2704 TIP3 H1 HT 0.417 1.008 0 + 8725 WT1 2704 TIP3 H2 HT 0.417 1.008 0 + 8726 WT1 2705 TIP3 OH2 OT -0.834 15.9994 0 + 8727 WT1 2705 TIP3 H1 HT 0.417 1.008 0 + 8728 WT1 2705 TIP3 H2 HT 0.417 1.008 0 + 8729 WT1 2706 TIP3 OH2 OT -0.834 15.9994 0 + 8730 WT1 2706 TIP3 H1 HT 0.417 1.008 0 + 8731 WT1 2706 TIP3 H2 HT 0.417 1.008 0 + 8732 WT1 2707 TIP3 OH2 OT -0.834 15.9994 0 + 8733 WT1 2707 TIP3 H1 HT 0.417 1.008 0 + 8734 WT1 2707 TIP3 H2 HT 0.417 1.008 0 + 8735 WT1 2708 TIP3 OH2 OT -0.834 15.9994 0 + 8736 WT1 2708 TIP3 H1 HT 0.417 1.008 0 + 8737 WT1 2708 TIP3 H2 HT 0.417 1.008 0 + 8738 WT1 2709 TIP3 OH2 OT -0.834 15.9994 0 + 8739 WT1 2709 TIP3 H1 HT 0.417 1.008 0 + 8740 WT1 2709 TIP3 H2 HT 0.417 1.008 0 + 8741 WT1 2710 TIP3 OH2 OT -0.834 15.9994 0 + 8742 WT1 2710 TIP3 H1 HT 0.417 1.008 0 + 8743 WT1 2710 TIP3 H2 HT 0.417 1.008 0 + 8744 WT1 2711 TIP3 OH2 OT -0.834 15.9994 0 + 8745 WT1 2711 TIP3 H1 HT 0.417 1.008 0 + 8746 WT1 2711 TIP3 H2 HT 0.417 1.008 0 + 8747 WT1 2712 TIP3 OH2 OT -0.834 15.9994 0 + 8748 WT1 2712 TIP3 H1 HT 0.417 1.008 0 + 8749 WT1 2712 TIP3 H2 HT 0.417 1.008 0 + 8750 WT1 2713 TIP3 OH2 OT -0.834 15.9994 0 + 8751 WT1 2713 TIP3 H1 HT 0.417 1.008 0 + 8752 WT1 2713 TIP3 H2 HT 0.417 1.008 0 + 8753 WT1 2714 TIP3 OH2 OT -0.834 15.9994 0 + 8754 WT1 2714 TIP3 H1 HT 0.417 1.008 0 + 8755 WT1 2714 TIP3 H2 HT 0.417 1.008 0 + 8756 WT1 2715 TIP3 OH2 OT -0.834 15.9994 0 + 8757 WT1 2715 TIP3 H1 HT 0.417 1.008 0 + 8758 WT1 2715 TIP3 H2 HT 0.417 1.008 0 + 8759 WT1 2716 TIP3 OH2 OT -0.834 15.9994 0 + 8760 WT1 2716 TIP3 H1 HT 0.417 1.008 0 + 8761 WT1 2716 TIP3 H2 HT 0.417 1.008 0 + 8762 WT1 2717 TIP3 OH2 OT -0.834 15.9994 0 + 8763 WT1 2717 TIP3 H1 HT 0.417 1.008 0 + 8764 WT1 2717 TIP3 H2 HT 0.417 1.008 0 + 8765 WT1 2718 TIP3 OH2 OT -0.834 15.9994 0 + 8766 WT1 2718 TIP3 H1 HT 0.417 1.008 0 + 8767 WT1 2718 TIP3 H2 HT 0.417 1.008 0 + 8768 WT1 2719 TIP3 OH2 OT -0.834 15.9994 0 + 8769 WT1 2719 TIP3 H1 HT 0.417 1.008 0 + 8770 WT1 2719 TIP3 H2 HT 0.417 1.008 0 + 8771 WT1 2720 TIP3 OH2 OT -0.834 15.9994 0 + 8772 WT1 2720 TIP3 H1 HT 0.417 1.008 0 + 8773 WT1 2720 TIP3 H2 HT 0.417 1.008 0 + 8774 WT1 2721 TIP3 OH2 OT -0.834 15.9994 0 + 8775 WT1 2721 TIP3 H1 HT 0.417 1.008 0 + 8776 WT1 2721 TIP3 H2 HT 0.417 1.008 0 + 8777 WT1 2722 TIP3 OH2 OT -0.834 15.9994 0 + 8778 WT1 2722 TIP3 H1 HT 0.417 1.008 0 + 8779 WT1 2722 TIP3 H2 HT 0.417 1.008 0 + 8780 WT1 2723 TIP3 OH2 OT -0.834 15.9994 0 + 8781 WT1 2723 TIP3 H1 HT 0.417 1.008 0 + 8782 WT1 2723 TIP3 H2 HT 0.417 1.008 0 + 8783 WT1 2724 TIP3 OH2 OT -0.834 15.9994 0 + 8784 WT1 2724 TIP3 H1 HT 0.417 1.008 0 + 8785 WT1 2724 TIP3 H2 HT 0.417 1.008 0 + 8786 WT1 2725 TIP3 OH2 OT -0.834 15.9994 0 + 8787 WT1 2725 TIP3 H1 HT 0.417 1.008 0 + 8788 WT1 2725 TIP3 H2 HT 0.417 1.008 0 + 8789 WT1 2726 TIP3 OH2 OT -0.834 15.9994 0 + 8790 WT1 2726 TIP3 H1 HT 0.417 1.008 0 + 8791 WT1 2726 TIP3 H2 HT 0.417 1.008 0 + 8792 WT1 2727 TIP3 OH2 OT -0.834 15.9994 0 + 8793 WT1 2727 TIP3 H1 HT 0.417 1.008 0 + 8794 WT1 2727 TIP3 H2 HT 0.417 1.008 0 + 8795 WT1 2728 TIP3 OH2 OT -0.834 15.9994 0 + 8796 WT1 2728 TIP3 H1 HT 0.417 1.008 0 + 8797 WT1 2728 TIP3 H2 HT 0.417 1.008 0 + 8798 WT1 2729 TIP3 OH2 OT -0.834 15.9994 0 + 8799 WT1 2729 TIP3 H1 HT 0.417 1.008 0 + 8800 WT1 2729 TIP3 H2 HT 0.417 1.008 0 + 8801 WT1 2730 TIP3 OH2 OT -0.834 15.9994 0 + 8802 WT1 2730 TIP3 H1 HT 0.417 1.008 0 + 8803 WT1 2730 TIP3 H2 HT 0.417 1.008 0 + 8804 WT1 2731 TIP3 OH2 OT -0.834 15.9994 0 + 8805 WT1 2731 TIP3 H1 HT 0.417 1.008 0 + 8806 WT1 2731 TIP3 H2 HT 0.417 1.008 0 + 8807 WT1 2732 TIP3 OH2 OT -0.834 15.9994 0 + 8808 WT1 2732 TIP3 H1 HT 0.417 1.008 0 + 8809 WT1 2732 TIP3 H2 HT 0.417 1.008 0 + 8810 WT1 2733 TIP3 OH2 OT -0.834 15.9994 0 + 8811 WT1 2733 TIP3 H1 HT 0.417 1.008 0 + 8812 WT1 2733 TIP3 H2 HT 0.417 1.008 0 + 8813 WT1 2734 TIP3 OH2 OT -0.834 15.9994 0 + 8814 WT1 2734 TIP3 H1 HT 0.417 1.008 0 + 8815 WT1 2734 TIP3 H2 HT 0.417 1.008 0 + 8816 WT1 2735 TIP3 OH2 OT -0.834 15.9994 0 + 8817 WT1 2735 TIP3 H1 HT 0.417 1.008 0 + 8818 WT1 2735 TIP3 H2 HT 0.417 1.008 0 + 8819 WT1 2736 TIP3 OH2 OT -0.834 15.9994 0 + 8820 WT1 2736 TIP3 H1 HT 0.417 1.008 0 + 8821 WT1 2736 TIP3 H2 HT 0.417 1.008 0 + 8822 WT1 2737 TIP3 OH2 OT -0.834 15.9994 0 + 8823 WT1 2737 TIP3 H1 HT 0.417 1.008 0 + 8824 WT1 2737 TIP3 H2 HT 0.417 1.008 0 + 8825 WT1 2738 TIP3 OH2 OT -0.834 15.9994 0 + 8826 WT1 2738 TIP3 H1 HT 0.417 1.008 0 + 8827 WT1 2738 TIP3 H2 HT 0.417 1.008 0 + 8828 WT1 2739 TIP3 OH2 OT -0.834 15.9994 0 + 8829 WT1 2739 TIP3 H1 HT 0.417 1.008 0 + 8830 WT1 2739 TIP3 H2 HT 0.417 1.008 0 + 8831 WT1 2740 TIP3 OH2 OT -0.834 15.9994 0 + 8832 WT1 2740 TIP3 H1 HT 0.417 1.008 0 + 8833 WT1 2740 TIP3 H2 HT 0.417 1.008 0 + 8834 WT1 2741 TIP3 OH2 OT -0.834 15.9994 0 + 8835 WT1 2741 TIP3 H1 HT 0.417 1.008 0 + 8836 WT1 2741 TIP3 H2 HT 0.417 1.008 0 + 8837 WT1 2742 TIP3 OH2 OT -0.834 15.9994 0 + 8838 WT1 2742 TIP3 H1 HT 0.417 1.008 0 + 8839 WT1 2742 TIP3 H2 HT 0.417 1.008 0 + 8840 WT1 2744 TIP3 OH2 OT -0.834 15.9994 0 + 8841 WT1 2744 TIP3 H1 HT 0.417 1.008 0 + 8842 WT1 2744 TIP3 H2 HT 0.417 1.008 0 + 8843 WT1 2745 TIP3 OH2 OT -0.834 15.9994 0 + 8844 WT1 2745 TIP3 H1 HT 0.417 1.008 0 + 8845 WT1 2745 TIP3 H2 HT 0.417 1.008 0 + 8846 WT1 2746 TIP3 OH2 OT -0.834 15.9994 0 + 8847 WT1 2746 TIP3 H1 HT 0.417 1.008 0 + 8848 WT1 2746 TIP3 H2 HT 0.417 1.008 0 + 8849 WT1 2747 TIP3 OH2 OT -0.834 15.9994 0 + 8850 WT1 2747 TIP3 H1 HT 0.417 1.008 0 + 8851 WT1 2747 TIP3 H2 HT 0.417 1.008 0 + 8852 WT1 2748 TIP3 OH2 OT -0.834 15.9994 0 + 8853 WT1 2748 TIP3 H1 HT 0.417 1.008 0 + 8854 WT1 2748 TIP3 H2 HT 0.417 1.008 0 + 8855 WT1 2749 TIP3 OH2 OT -0.834 15.9994 0 + 8856 WT1 2749 TIP3 H1 HT 0.417 1.008 0 + 8857 WT1 2749 TIP3 H2 HT 0.417 1.008 0 + 8858 WT1 2750 TIP3 OH2 OT -0.834 15.9994 0 + 8859 WT1 2750 TIP3 H1 HT 0.417 1.008 0 + 8860 WT1 2750 TIP3 H2 HT 0.417 1.008 0 + 8861 WT1 2752 TIP3 OH2 OT -0.834 15.9994 0 + 8862 WT1 2752 TIP3 H1 HT 0.417 1.008 0 + 8863 WT1 2752 TIP3 H2 HT 0.417 1.008 0 + 8864 WT1 2753 TIP3 OH2 OT -0.834 15.9994 0 + 8865 WT1 2753 TIP3 H1 HT 0.417 1.008 0 + 8866 WT1 2753 TIP3 H2 HT 0.417 1.008 0 + 8867 WT1 2754 TIP3 OH2 OT -0.834 15.9994 0 + 8868 WT1 2754 TIP3 H1 HT 0.417 1.008 0 + 8869 WT1 2754 TIP3 H2 HT 0.417 1.008 0 + 8870 WT1 2755 TIP3 OH2 OT -0.834 15.9994 0 + 8871 WT1 2755 TIP3 H1 HT 0.417 1.008 0 + 8872 WT1 2755 TIP3 H2 HT 0.417 1.008 0 + 8873 WT1 2756 TIP3 OH2 OT -0.834 15.9994 0 + 8874 WT1 2756 TIP3 H1 HT 0.417 1.008 0 + 8875 WT1 2756 TIP3 H2 HT 0.417 1.008 0 + 8876 WT1 2757 TIP3 OH2 OT -0.834 15.9994 0 + 8877 WT1 2757 TIP3 H1 HT 0.417 1.008 0 + 8878 WT1 2757 TIP3 H2 HT 0.417 1.008 0 + 8879 WT1 2758 TIP3 OH2 OT -0.834 15.9994 0 + 8880 WT1 2758 TIP3 H1 HT 0.417 1.008 0 + 8881 WT1 2758 TIP3 H2 HT 0.417 1.008 0 + 8882 WT1 2760 TIP3 OH2 OT -0.834 15.9994 0 + 8883 WT1 2760 TIP3 H1 HT 0.417 1.008 0 + 8884 WT1 2760 TIP3 H2 HT 0.417 1.008 0 + 8885 WT1 2761 TIP3 OH2 OT -0.834 15.9994 0 + 8886 WT1 2761 TIP3 H1 HT 0.417 1.008 0 + 8887 WT1 2761 TIP3 H2 HT 0.417 1.008 0 + 8888 WT1 2763 TIP3 OH2 OT -0.834 15.9994 0 + 8889 WT1 2763 TIP3 H1 HT 0.417 1.008 0 + 8890 WT1 2763 TIP3 H2 HT 0.417 1.008 0 + 8891 WT1 2764 TIP3 OH2 OT -0.834 15.9994 0 + 8892 WT1 2764 TIP3 H1 HT 0.417 1.008 0 + 8893 WT1 2764 TIP3 H2 HT 0.417 1.008 0 + 8894 WT1 2765 TIP3 OH2 OT -0.834 15.9994 0 + 8895 WT1 2765 TIP3 H1 HT 0.417 1.008 0 + 8896 WT1 2765 TIP3 H2 HT 0.417 1.008 0 + 8897 WT1 2766 TIP3 OH2 OT -0.834 15.9994 0 + 8898 WT1 2766 TIP3 H1 HT 0.417 1.008 0 + 8899 WT1 2766 TIP3 H2 HT 0.417 1.008 0 + 8900 WT1 2768 TIP3 OH2 OT -0.834 15.9994 0 + 8901 WT1 2768 TIP3 H1 HT 0.417 1.008 0 + 8902 WT1 2768 TIP3 H2 HT 0.417 1.008 0 + 8903 WT1 2769 TIP3 OH2 OT -0.834 15.9994 0 + 8904 WT1 2769 TIP3 H1 HT 0.417 1.008 0 + 8905 WT1 2769 TIP3 H2 HT 0.417 1.008 0 + 8906 WT1 2770 TIP3 OH2 OT -0.834 15.9994 0 + 8907 WT1 2770 TIP3 H1 HT 0.417 1.008 0 + 8908 WT1 2770 TIP3 H2 HT 0.417 1.008 0 + 8909 WT1 2771 TIP3 OH2 OT -0.834 15.9994 0 + 8910 WT1 2771 TIP3 H1 HT 0.417 1.008 0 + 8911 WT1 2771 TIP3 H2 HT 0.417 1.008 0 + 8912 WT1 2772 TIP3 OH2 OT -0.834 15.9994 0 + 8913 WT1 2772 TIP3 H1 HT 0.417 1.008 0 + 8914 WT1 2772 TIP3 H2 HT 0.417 1.008 0 + 8915 WT1 2774 TIP3 OH2 OT -0.834 15.9994 0 + 8916 WT1 2774 TIP3 H1 HT 0.417 1.008 0 + 8917 WT1 2774 TIP3 H2 HT 0.417 1.008 0 + 8918 WT1 2775 TIP3 OH2 OT -0.834 15.9994 0 + 8919 WT1 2775 TIP3 H1 HT 0.417 1.008 0 + 8920 WT1 2775 TIP3 H2 HT 0.417 1.008 0 + 8921 WT1 2776 TIP3 OH2 OT -0.834 15.9994 0 + 8922 WT1 2776 TIP3 H1 HT 0.417 1.008 0 + 8923 WT1 2776 TIP3 H2 HT 0.417 1.008 0 + 8924 WT1 2777 TIP3 OH2 OT -0.834 15.9994 0 + 8925 WT1 2777 TIP3 H1 HT 0.417 1.008 0 + 8926 WT1 2777 TIP3 H2 HT 0.417 1.008 0 + 8927 WT1 2778 TIP3 OH2 OT -0.834 15.9994 0 + 8928 WT1 2778 TIP3 H1 HT 0.417 1.008 0 + 8929 WT1 2778 TIP3 H2 HT 0.417 1.008 0 + 8930 WT1 2779 TIP3 OH2 OT -0.834 15.9994 0 + 8931 WT1 2779 TIP3 H1 HT 0.417 1.008 0 + 8932 WT1 2779 TIP3 H2 HT 0.417 1.008 0 + 8933 WT1 2780 TIP3 OH2 OT -0.834 15.9994 0 + 8934 WT1 2780 TIP3 H1 HT 0.417 1.008 0 + 8935 WT1 2780 TIP3 H2 HT 0.417 1.008 0 + 8936 WT1 2781 TIP3 OH2 OT -0.834 15.9994 0 + 8937 WT1 2781 TIP3 H1 HT 0.417 1.008 0 + 8938 WT1 2781 TIP3 H2 HT 0.417 1.008 0 + 8939 WT1 2783 TIP3 OH2 OT -0.834 15.9994 0 + 8940 WT1 2783 TIP3 H1 HT 0.417 1.008 0 + 8941 WT1 2783 TIP3 H2 HT 0.417 1.008 0 + 8942 WT1 2784 TIP3 OH2 OT -0.834 15.9994 0 + 8943 WT1 2784 TIP3 H1 HT 0.417 1.008 0 + 8944 WT1 2784 TIP3 H2 HT 0.417 1.008 0 + 8945 WT1 2785 TIP3 OH2 OT -0.834 15.9994 0 + 8946 WT1 2785 TIP3 H1 HT 0.417 1.008 0 + 8947 WT1 2785 TIP3 H2 HT 0.417 1.008 0 + 8948 WT1 2786 TIP3 OH2 OT -0.834 15.9994 0 + 8949 WT1 2786 TIP3 H1 HT 0.417 1.008 0 + 8950 WT1 2786 TIP3 H2 HT 0.417 1.008 0 + 8951 WT1 2787 TIP3 OH2 OT -0.834 15.9994 0 + 8952 WT1 2787 TIP3 H1 HT 0.417 1.008 0 + 8953 WT1 2787 TIP3 H2 HT 0.417 1.008 0 + 8954 WT1 2788 TIP3 OH2 OT -0.834 15.9994 0 + 8955 WT1 2788 TIP3 H1 HT 0.417 1.008 0 + 8956 WT1 2788 TIP3 H2 HT 0.417 1.008 0 + 8957 WT1 2789 TIP3 OH2 OT -0.834 15.9994 0 + 8958 WT1 2789 TIP3 H1 HT 0.417 1.008 0 + 8959 WT1 2789 TIP3 H2 HT 0.417 1.008 0 + 8960 WT1 2790 TIP3 OH2 OT -0.834 15.9994 0 + 8961 WT1 2790 TIP3 H1 HT 0.417 1.008 0 + 8962 WT1 2790 TIP3 H2 HT 0.417 1.008 0 + 8963 WT1 2791 TIP3 OH2 OT -0.834 15.9994 0 + 8964 WT1 2791 TIP3 H1 HT 0.417 1.008 0 + 8965 WT1 2791 TIP3 H2 HT 0.417 1.008 0 + 8966 WT1 2792 TIP3 OH2 OT -0.834 15.9994 0 + 8967 WT1 2792 TIP3 H1 HT 0.417 1.008 0 + 8968 WT1 2792 TIP3 H2 HT 0.417 1.008 0 + 8969 WT1 2794 TIP3 OH2 OT -0.834 15.9994 0 + 8970 WT1 2794 TIP3 H1 HT 0.417 1.008 0 + 8971 WT1 2794 TIP3 H2 HT 0.417 1.008 0 + 8972 WT1 2795 TIP3 OH2 OT -0.834 15.9994 0 + 8973 WT1 2795 TIP3 H1 HT 0.417 1.008 0 + 8974 WT1 2795 TIP3 H2 HT 0.417 1.008 0 + 8975 WT1 2796 TIP3 OH2 OT -0.834 15.9994 0 + 8976 WT1 2796 TIP3 H1 HT 0.417 1.008 0 + 8977 WT1 2796 TIP3 H2 HT 0.417 1.008 0 + 8978 WT1 2797 TIP3 OH2 OT -0.834 15.9994 0 + 8979 WT1 2797 TIP3 H1 HT 0.417 1.008 0 + 8980 WT1 2797 TIP3 H2 HT 0.417 1.008 0 + 8981 WT1 2798 TIP3 OH2 OT -0.834 15.9994 0 + 8982 WT1 2798 TIP3 H1 HT 0.417 1.008 0 + 8983 WT1 2798 TIP3 H2 HT 0.417 1.008 0 + 8984 WT1 2799 TIP3 OH2 OT -0.834 15.9994 0 + 8985 WT1 2799 TIP3 H1 HT 0.417 1.008 0 + 8986 WT1 2799 TIP3 H2 HT 0.417 1.008 0 + 8987 WT1 2800 TIP3 OH2 OT -0.834 15.9994 0 + 8988 WT1 2800 TIP3 H1 HT 0.417 1.008 0 + 8989 WT1 2800 TIP3 H2 HT 0.417 1.008 0 + 8990 WT1 2801 TIP3 OH2 OT -0.834 15.9994 0 + 8991 WT1 2801 TIP3 H1 HT 0.417 1.008 0 + 8992 WT1 2801 TIP3 H2 HT 0.417 1.008 0 + 8993 WT1 2802 TIP3 OH2 OT -0.834 15.9994 0 + 8994 WT1 2802 TIP3 H1 HT 0.417 1.008 0 + 8995 WT1 2802 TIP3 H2 HT 0.417 1.008 0 + 8996 WT1 2803 TIP3 OH2 OT -0.834 15.9994 0 + 8997 WT1 2803 TIP3 H1 HT 0.417 1.008 0 + 8998 WT1 2803 TIP3 H2 HT 0.417 1.008 0 + 8999 WT1 2804 TIP3 OH2 OT -0.834 15.9994 0 + 9000 WT1 2804 TIP3 H1 HT 0.417 1.008 0 + 9001 WT1 2804 TIP3 H2 HT 0.417 1.008 0 + 9002 WT1 2805 TIP3 OH2 OT -0.834 15.9994 0 + 9003 WT1 2805 TIP3 H1 HT 0.417 1.008 0 + 9004 WT1 2805 TIP3 H2 HT 0.417 1.008 0 + 9005 WT1 2806 TIP3 OH2 OT -0.834 15.9994 0 + 9006 WT1 2806 TIP3 H1 HT 0.417 1.008 0 + 9007 WT1 2806 TIP3 H2 HT 0.417 1.008 0 + 9008 WT1 2808 TIP3 OH2 OT -0.834 15.9994 0 + 9009 WT1 2808 TIP3 H1 HT 0.417 1.008 0 + 9010 WT1 2808 TIP3 H2 HT 0.417 1.008 0 + 9011 WT1 2809 TIP3 OH2 OT -0.834 15.9994 0 + 9012 WT1 2809 TIP3 H1 HT 0.417 1.008 0 + 9013 WT1 2809 TIP3 H2 HT 0.417 1.008 0 + 9014 WT1 2810 TIP3 OH2 OT -0.834 15.9994 0 + 9015 WT1 2810 TIP3 H1 HT 0.417 1.008 0 + 9016 WT1 2810 TIP3 H2 HT 0.417 1.008 0 + 9017 WT1 2811 TIP3 OH2 OT -0.834 15.9994 0 + 9018 WT1 2811 TIP3 H1 HT 0.417 1.008 0 + 9019 WT1 2811 TIP3 H2 HT 0.417 1.008 0 + 9020 WT1 2812 TIP3 OH2 OT -0.834 15.9994 0 + 9021 WT1 2812 TIP3 H1 HT 0.417 1.008 0 + 9022 WT1 2812 TIP3 H2 HT 0.417 1.008 0 + 9023 WT1 2813 TIP3 OH2 OT -0.834 15.9994 0 + 9024 WT1 2813 TIP3 H1 HT 0.417 1.008 0 + 9025 WT1 2813 TIP3 H2 HT 0.417 1.008 0 + 9026 WT1 2814 TIP3 OH2 OT -0.834 15.9994 0 + 9027 WT1 2814 TIP3 H1 HT 0.417 1.008 0 + 9028 WT1 2814 TIP3 H2 HT 0.417 1.008 0 + 9029 WT1 2815 TIP3 OH2 OT -0.834 15.9994 0 + 9030 WT1 2815 TIP3 H1 HT 0.417 1.008 0 + 9031 WT1 2815 TIP3 H2 HT 0.417 1.008 0 + 9032 WT1 2816 TIP3 OH2 OT -0.834 15.9994 0 + 9033 WT1 2816 TIP3 H1 HT 0.417 1.008 0 + 9034 WT1 2816 TIP3 H2 HT 0.417 1.008 0 + 9035 WT1 2817 TIP3 OH2 OT -0.834 15.9994 0 + 9036 WT1 2817 TIP3 H1 HT 0.417 1.008 0 + 9037 WT1 2817 TIP3 H2 HT 0.417 1.008 0 + 9038 WT1 2818 TIP3 OH2 OT -0.834 15.9994 0 + 9039 WT1 2818 TIP3 H1 HT 0.417 1.008 0 + 9040 WT1 2818 TIP3 H2 HT 0.417 1.008 0 + 9041 WT1 2819 TIP3 OH2 OT -0.834 15.9994 0 + 9042 WT1 2819 TIP3 H1 HT 0.417 1.008 0 + 9043 WT1 2819 TIP3 H2 HT 0.417 1.008 0 + 9044 WT1 2820 TIP3 OH2 OT -0.834 15.9994 0 + 9045 WT1 2820 TIP3 H1 HT 0.417 1.008 0 + 9046 WT1 2820 TIP3 H2 HT 0.417 1.008 0 + 9047 WT1 2821 TIP3 OH2 OT -0.834 15.9994 0 + 9048 WT1 2821 TIP3 H1 HT 0.417 1.008 0 + 9049 WT1 2821 TIP3 H2 HT 0.417 1.008 0 + 9050 WT1 2822 TIP3 OH2 OT -0.834 15.9994 0 + 9051 WT1 2822 TIP3 H1 HT 0.417 1.008 0 + 9052 WT1 2822 TIP3 H2 HT 0.417 1.008 0 + 9053 WT1 2824 TIP3 OH2 OT -0.834 15.9994 0 + 9054 WT1 2824 TIP3 H1 HT 0.417 1.008 0 + 9055 WT1 2824 TIP3 H2 HT 0.417 1.008 0 + 9056 WT1 2826 TIP3 OH2 OT -0.834 15.9994 0 + 9057 WT1 2826 TIP3 H1 HT 0.417 1.008 0 + 9058 WT1 2826 TIP3 H2 HT 0.417 1.008 0 + 9059 WT1 2827 TIP3 OH2 OT -0.834 15.9994 0 + 9060 WT1 2827 TIP3 H1 HT 0.417 1.008 0 + 9061 WT1 2827 TIP3 H2 HT 0.417 1.008 0 + 9062 WT1 2828 TIP3 OH2 OT -0.834 15.9994 0 + 9063 WT1 2828 TIP3 H1 HT 0.417 1.008 0 + 9064 WT1 2828 TIP3 H2 HT 0.417 1.008 0 + 9065 WT1 2829 TIP3 OH2 OT -0.834 15.9994 0 + 9066 WT1 2829 TIP3 H1 HT 0.417 1.008 0 + 9067 WT1 2829 TIP3 H2 HT 0.417 1.008 0 + 9068 WT1 2830 TIP3 OH2 OT -0.834 15.9994 0 + 9069 WT1 2830 TIP3 H1 HT 0.417 1.008 0 + 9070 WT1 2830 TIP3 H2 HT 0.417 1.008 0 + 9071 WT1 2831 TIP3 OH2 OT -0.834 15.9994 0 + 9072 WT1 2831 TIP3 H1 HT 0.417 1.008 0 + 9073 WT1 2831 TIP3 H2 HT 0.417 1.008 0 + 9074 WT1 2832 TIP3 OH2 OT -0.834 15.9994 0 + 9075 WT1 2832 TIP3 H1 HT 0.417 1.008 0 + 9076 WT1 2832 TIP3 H2 HT 0.417 1.008 0 + 9077 WT1 2833 TIP3 OH2 OT -0.834 15.9994 0 + 9078 WT1 2833 TIP3 H1 HT 0.417 1.008 0 + 9079 WT1 2833 TIP3 H2 HT 0.417 1.008 0 + 9080 WT1 2834 TIP3 OH2 OT -0.834 15.9994 0 + 9081 WT1 2834 TIP3 H1 HT 0.417 1.008 0 + 9082 WT1 2834 TIP3 H2 HT 0.417 1.008 0 + 9083 WT1 2835 TIP3 OH2 OT -0.834 15.9994 0 + 9084 WT1 2835 TIP3 H1 HT 0.417 1.008 0 + 9085 WT1 2835 TIP3 H2 HT 0.417 1.008 0 + 9086 WT1 2836 TIP3 OH2 OT -0.834 15.9994 0 + 9087 WT1 2836 TIP3 H1 HT 0.417 1.008 0 + 9088 WT1 2836 TIP3 H2 HT 0.417 1.008 0 + 9089 WT1 2837 TIP3 OH2 OT -0.834 15.9994 0 + 9090 WT1 2837 TIP3 H1 HT 0.417 1.008 0 + 9091 WT1 2837 TIP3 H2 HT 0.417 1.008 0 + 9092 WT1 2838 TIP3 OH2 OT -0.834 15.9994 0 + 9093 WT1 2838 TIP3 H1 HT 0.417 1.008 0 + 9094 WT1 2838 TIP3 H2 HT 0.417 1.008 0 + 9095 WT1 2839 TIP3 OH2 OT -0.834 15.9994 0 + 9096 WT1 2839 TIP3 H1 HT 0.417 1.008 0 + 9097 WT1 2839 TIP3 H2 HT 0.417 1.008 0 + 9098 WT1 2840 TIP3 OH2 OT -0.834 15.9994 0 + 9099 WT1 2840 TIP3 H1 HT 0.417 1.008 0 + 9100 WT1 2840 TIP3 H2 HT 0.417 1.008 0 + 9101 WT1 2841 TIP3 OH2 OT -0.834 15.9994 0 + 9102 WT1 2841 TIP3 H1 HT 0.417 1.008 0 + 9103 WT1 2841 TIP3 H2 HT 0.417 1.008 0 + 9104 WT1 2842 TIP3 OH2 OT -0.834 15.9994 0 + 9105 WT1 2842 TIP3 H1 HT 0.417 1.008 0 + 9106 WT1 2842 TIP3 H2 HT 0.417 1.008 0 + 9107 WT1 2843 TIP3 OH2 OT -0.834 15.9994 0 + 9108 WT1 2843 TIP3 H1 HT 0.417 1.008 0 + 9109 WT1 2843 TIP3 H2 HT 0.417 1.008 0 + 9110 WT1 2844 TIP3 OH2 OT -0.834 15.9994 0 + 9111 WT1 2844 TIP3 H1 HT 0.417 1.008 0 + 9112 WT1 2844 TIP3 H2 HT 0.417 1.008 0 + 9113 WT1 2845 TIP3 OH2 OT -0.834 15.9994 0 + 9114 WT1 2845 TIP3 H1 HT 0.417 1.008 0 + 9115 WT1 2845 TIP3 H2 HT 0.417 1.008 0 + 9116 WT1 2846 TIP3 OH2 OT -0.834 15.9994 0 + 9117 WT1 2846 TIP3 H1 HT 0.417 1.008 0 + 9118 WT1 2846 TIP3 H2 HT 0.417 1.008 0 + 9119 WT1 2847 TIP3 OH2 OT -0.834 15.9994 0 + 9120 WT1 2847 TIP3 H1 HT 0.417 1.008 0 + 9121 WT1 2847 TIP3 H2 HT 0.417 1.008 0 + 9122 WT1 2848 TIP3 OH2 OT -0.834 15.9994 0 + 9123 WT1 2848 TIP3 H1 HT 0.417 1.008 0 + 9124 WT1 2848 TIP3 H2 HT 0.417 1.008 0 + 9125 WT1 2849 TIP3 OH2 OT -0.834 15.9994 0 + 9126 WT1 2849 TIP3 H1 HT 0.417 1.008 0 + 9127 WT1 2849 TIP3 H2 HT 0.417 1.008 0 + 9128 WT1 2850 TIP3 OH2 OT -0.834 15.9994 0 + 9129 WT1 2850 TIP3 H1 HT 0.417 1.008 0 + 9130 WT1 2850 TIP3 H2 HT 0.417 1.008 0 + 9131 WT1 2851 TIP3 OH2 OT -0.834 15.9994 0 + 9132 WT1 2851 TIP3 H1 HT 0.417 1.008 0 + 9133 WT1 2851 TIP3 H2 HT 0.417 1.008 0 + 9134 WT1 2852 TIP3 OH2 OT -0.834 15.9994 0 + 9135 WT1 2852 TIP3 H1 HT 0.417 1.008 0 + 9136 WT1 2852 TIP3 H2 HT 0.417 1.008 0 + 9137 WT1 2853 TIP3 OH2 OT -0.834 15.9994 0 + 9138 WT1 2853 TIP3 H1 HT 0.417 1.008 0 + 9139 WT1 2853 TIP3 H2 HT 0.417 1.008 0 + 9140 WT1 2854 TIP3 OH2 OT -0.834 15.9994 0 + 9141 WT1 2854 TIP3 H1 HT 0.417 1.008 0 + 9142 WT1 2854 TIP3 H2 HT 0.417 1.008 0 + 9143 WT1 2855 TIP3 OH2 OT -0.834 15.9994 0 + 9144 WT1 2855 TIP3 H1 HT 0.417 1.008 0 + 9145 WT1 2855 TIP3 H2 HT 0.417 1.008 0 + 9146 WT1 2856 TIP3 OH2 OT -0.834 15.9994 0 + 9147 WT1 2856 TIP3 H1 HT 0.417 1.008 0 + 9148 WT1 2856 TIP3 H2 HT 0.417 1.008 0 + 9149 WT1 2857 TIP3 OH2 OT -0.834 15.9994 0 + 9150 WT1 2857 TIP3 H1 HT 0.417 1.008 0 + 9151 WT1 2857 TIP3 H2 HT 0.417 1.008 0 + 9152 WT1 2858 TIP3 OH2 OT -0.834 15.9994 0 + 9153 WT1 2858 TIP3 H1 HT 0.417 1.008 0 + 9154 WT1 2858 TIP3 H2 HT 0.417 1.008 0 + 9155 WT1 2859 TIP3 OH2 OT -0.834 15.9994 0 + 9156 WT1 2859 TIP3 H1 HT 0.417 1.008 0 + 9157 WT1 2859 TIP3 H2 HT 0.417 1.008 0 + 9158 WT1 2860 TIP3 OH2 OT -0.834 15.9994 0 + 9159 WT1 2860 TIP3 H1 HT 0.417 1.008 0 + 9160 WT1 2860 TIP3 H2 HT 0.417 1.008 0 + 9161 WT1 2861 TIP3 OH2 OT -0.834 15.9994 0 + 9162 WT1 2861 TIP3 H1 HT 0.417 1.008 0 + 9163 WT1 2861 TIP3 H2 HT 0.417 1.008 0 + 9164 WT1 2862 TIP3 OH2 OT -0.834 15.9994 0 + 9165 WT1 2862 TIP3 H1 HT 0.417 1.008 0 + 9166 WT1 2862 TIP3 H2 HT 0.417 1.008 0 + 9167 WT1 2863 TIP3 OH2 OT -0.834 15.9994 0 + 9168 WT1 2863 TIP3 H1 HT 0.417 1.008 0 + 9169 WT1 2863 TIP3 H2 HT 0.417 1.008 0 + 9170 WT1 2864 TIP3 OH2 OT -0.834 15.9994 0 + 9171 WT1 2864 TIP3 H1 HT 0.417 1.008 0 + 9172 WT1 2864 TIP3 H2 HT 0.417 1.008 0 + 9173 WT1 2865 TIP3 OH2 OT -0.834 15.9994 0 + 9174 WT1 2865 TIP3 H1 HT 0.417 1.008 0 + 9175 WT1 2865 TIP3 H2 HT 0.417 1.008 0 + 9176 WT1 2866 TIP3 OH2 OT -0.834 15.9994 0 + 9177 WT1 2866 TIP3 H1 HT 0.417 1.008 0 + 9178 WT1 2866 TIP3 H2 HT 0.417 1.008 0 + 9179 WT1 2867 TIP3 OH2 OT -0.834 15.9994 0 + 9180 WT1 2867 TIP3 H1 HT 0.417 1.008 0 + 9181 WT1 2867 TIP3 H2 HT 0.417 1.008 0 + 9182 WT1 2868 TIP3 OH2 OT -0.834 15.9994 0 + 9183 WT1 2868 TIP3 H1 HT 0.417 1.008 0 + 9184 WT1 2868 TIP3 H2 HT 0.417 1.008 0 + 9185 WT1 2869 TIP3 OH2 OT -0.834 15.9994 0 + 9186 WT1 2869 TIP3 H1 HT 0.417 1.008 0 + 9187 WT1 2869 TIP3 H2 HT 0.417 1.008 0 + 9188 WT1 2870 TIP3 OH2 OT -0.834 15.9994 0 + 9189 WT1 2870 TIP3 H1 HT 0.417 1.008 0 + 9190 WT1 2870 TIP3 H2 HT 0.417 1.008 0 + 9191 WT1 2871 TIP3 OH2 OT -0.834 15.9994 0 + 9192 WT1 2871 TIP3 H1 HT 0.417 1.008 0 + 9193 WT1 2871 TIP3 H2 HT 0.417 1.008 0 + 9194 WT1 2872 TIP3 OH2 OT -0.834 15.9994 0 + 9195 WT1 2872 TIP3 H1 HT 0.417 1.008 0 + 9196 WT1 2872 TIP3 H2 HT 0.417 1.008 0 + 9197 WT1 2873 TIP3 OH2 OT -0.834 15.9994 0 + 9198 WT1 2873 TIP3 H1 HT 0.417 1.008 0 + 9199 WT1 2873 TIP3 H2 HT 0.417 1.008 0 + 9200 WT1 2874 TIP3 OH2 OT -0.834 15.9994 0 + 9201 WT1 2874 TIP3 H1 HT 0.417 1.008 0 + 9202 WT1 2874 TIP3 H2 HT 0.417 1.008 0 + 9203 WT1 2875 TIP3 OH2 OT -0.834 15.9994 0 + 9204 WT1 2875 TIP3 H1 HT 0.417 1.008 0 + 9205 WT1 2875 TIP3 H2 HT 0.417 1.008 0 + 9206 WT1 2876 TIP3 OH2 OT -0.834 15.9994 0 + 9207 WT1 2876 TIP3 H1 HT 0.417 1.008 0 + 9208 WT1 2876 TIP3 H2 HT 0.417 1.008 0 + 9209 WT1 2877 TIP3 OH2 OT -0.834 15.9994 0 + 9210 WT1 2877 TIP3 H1 HT 0.417 1.008 0 + 9211 WT1 2877 TIP3 H2 HT 0.417 1.008 0 + 9212 WT1 2878 TIP3 OH2 OT -0.834 15.9994 0 + 9213 WT1 2878 TIP3 H1 HT 0.417 1.008 0 + 9214 WT1 2878 TIP3 H2 HT 0.417 1.008 0 + 9215 WT1 2879 TIP3 OH2 OT -0.834 15.9994 0 + 9216 WT1 2879 TIP3 H1 HT 0.417 1.008 0 + 9217 WT1 2879 TIP3 H2 HT 0.417 1.008 0 + 9218 WT1 2880 TIP3 OH2 OT -0.834 15.9994 0 + 9219 WT1 2880 TIP3 H1 HT 0.417 1.008 0 + 9220 WT1 2880 TIP3 H2 HT 0.417 1.008 0 + 9221 WT1 2881 TIP3 OH2 OT -0.834 15.9994 0 + 9222 WT1 2881 TIP3 H1 HT 0.417 1.008 0 + 9223 WT1 2881 TIP3 H2 HT 0.417 1.008 0 + 9224 WT1 2882 TIP3 OH2 OT -0.834 15.9994 0 + 9225 WT1 2882 TIP3 H1 HT 0.417 1.008 0 + 9226 WT1 2882 TIP3 H2 HT 0.417 1.008 0 + 9227 WT1 2883 TIP3 OH2 OT -0.834 15.9994 0 + 9228 WT1 2883 TIP3 H1 HT 0.417 1.008 0 + 9229 WT1 2883 TIP3 H2 HT 0.417 1.008 0 + 9230 WT1 2884 TIP3 OH2 OT -0.834 15.9994 0 + 9231 WT1 2884 TIP3 H1 HT 0.417 1.008 0 + 9232 WT1 2884 TIP3 H2 HT 0.417 1.008 0 + 9233 WT1 2885 TIP3 OH2 OT -0.834 15.9994 0 + 9234 WT1 2885 TIP3 H1 HT 0.417 1.008 0 + 9235 WT1 2885 TIP3 H2 HT 0.417 1.008 0 + 9236 WT1 2886 TIP3 OH2 OT -0.834 15.9994 0 + 9237 WT1 2886 TIP3 H1 HT 0.417 1.008 0 + 9238 WT1 2886 TIP3 H2 HT 0.417 1.008 0 + 9239 WT1 2887 TIP3 OH2 OT -0.834 15.9994 0 + 9240 WT1 2887 TIP3 H1 HT 0.417 1.008 0 + 9241 WT1 2887 TIP3 H2 HT 0.417 1.008 0 + 9242 WT1 2889 TIP3 OH2 OT -0.834 15.9994 0 + 9243 WT1 2889 TIP3 H1 HT 0.417 1.008 0 + 9244 WT1 2889 TIP3 H2 HT 0.417 1.008 0 + 9245 WT1 2890 TIP3 OH2 OT -0.834 15.9994 0 + 9246 WT1 2890 TIP3 H1 HT 0.417 1.008 0 + 9247 WT1 2890 TIP3 H2 HT 0.417 1.008 0 + 9248 WT1 2891 TIP3 OH2 OT -0.834 15.9994 0 + 9249 WT1 2891 TIP3 H1 HT 0.417 1.008 0 + 9250 WT1 2891 TIP3 H2 HT 0.417 1.008 0 + 9251 WT1 2892 TIP3 OH2 OT -0.834 15.9994 0 + 9252 WT1 2892 TIP3 H1 HT 0.417 1.008 0 + 9253 WT1 2892 TIP3 H2 HT 0.417 1.008 0 + 9254 WT1 2893 TIP3 OH2 OT -0.834 15.9994 0 + 9255 WT1 2893 TIP3 H1 HT 0.417 1.008 0 + 9256 WT1 2893 TIP3 H2 HT 0.417 1.008 0 + 9257 WT1 2894 TIP3 OH2 OT -0.834 15.9994 0 + 9258 WT1 2894 TIP3 H1 HT 0.417 1.008 0 + 9259 WT1 2894 TIP3 H2 HT 0.417 1.008 0 + 9260 WT1 2895 TIP3 OH2 OT -0.834 15.9994 0 + 9261 WT1 2895 TIP3 H1 HT 0.417 1.008 0 + 9262 WT1 2895 TIP3 H2 HT 0.417 1.008 0 + 9263 WT1 2896 TIP3 OH2 OT -0.834 15.9994 0 + 9264 WT1 2896 TIP3 H1 HT 0.417 1.008 0 + 9265 WT1 2896 TIP3 H2 HT 0.417 1.008 0 + 9266 WT1 2897 TIP3 OH2 OT -0.834 15.9994 0 + 9267 WT1 2897 TIP3 H1 HT 0.417 1.008 0 + 9268 WT1 2897 TIP3 H2 HT 0.417 1.008 0 + 9269 WT1 2898 TIP3 OH2 OT -0.834 15.9994 0 + 9270 WT1 2898 TIP3 H1 HT 0.417 1.008 0 + 9271 WT1 2898 TIP3 H2 HT 0.417 1.008 0 + 9272 WT1 2899 TIP3 OH2 OT -0.834 15.9994 0 + 9273 WT1 2899 TIP3 H1 HT 0.417 1.008 0 + 9274 WT1 2899 TIP3 H2 HT 0.417 1.008 0 + 9275 WT1 2900 TIP3 OH2 OT -0.834 15.9994 0 + 9276 WT1 2900 TIP3 H1 HT 0.417 1.008 0 + 9277 WT1 2900 TIP3 H2 HT 0.417 1.008 0 + 9278 WT1 2901 TIP3 OH2 OT -0.834 15.9994 0 + 9279 WT1 2901 TIP3 H1 HT 0.417 1.008 0 + 9280 WT1 2901 TIP3 H2 HT 0.417 1.008 0 + 9281 WT1 2902 TIP3 OH2 OT -0.834 15.9994 0 + 9282 WT1 2902 TIP3 H1 HT 0.417 1.008 0 + 9283 WT1 2902 TIP3 H2 HT 0.417 1.008 0 + 9284 WT1 2903 TIP3 OH2 OT -0.834 15.9994 0 + 9285 WT1 2903 TIP3 H1 HT 0.417 1.008 0 + 9286 WT1 2903 TIP3 H2 HT 0.417 1.008 0 + 9287 WT1 2904 TIP3 OH2 OT -0.834 15.9994 0 + 9288 WT1 2904 TIP3 H1 HT 0.417 1.008 0 + 9289 WT1 2904 TIP3 H2 HT 0.417 1.008 0 + 9290 WT1 2905 TIP3 OH2 OT -0.834 15.9994 0 + 9291 WT1 2905 TIP3 H1 HT 0.417 1.008 0 + 9292 WT1 2905 TIP3 H2 HT 0.417 1.008 0 + 9293 WT1 2906 TIP3 OH2 OT -0.834 15.9994 0 + 9294 WT1 2906 TIP3 H1 HT 0.417 1.008 0 + 9295 WT1 2906 TIP3 H2 HT 0.417 1.008 0 + 9296 WT1 2907 TIP3 OH2 OT -0.834 15.9994 0 + 9297 WT1 2907 TIP3 H1 HT 0.417 1.008 0 + 9298 WT1 2907 TIP3 H2 HT 0.417 1.008 0 + 9299 WT1 2908 TIP3 OH2 OT -0.834 15.9994 0 + 9300 WT1 2908 TIP3 H1 HT 0.417 1.008 0 + 9301 WT1 2908 TIP3 H2 HT 0.417 1.008 0 + 9302 WT1 2909 TIP3 OH2 OT -0.834 15.9994 0 + 9303 WT1 2909 TIP3 H1 HT 0.417 1.008 0 + 9304 WT1 2909 TIP3 H2 HT 0.417 1.008 0 + 9305 WT1 2911 TIP3 OH2 OT -0.834 15.9994 0 + 9306 WT1 2911 TIP3 H1 HT 0.417 1.008 0 + 9307 WT1 2911 TIP3 H2 HT 0.417 1.008 0 + 9308 WT1 2912 TIP3 OH2 OT -0.834 15.9994 0 + 9309 WT1 2912 TIP3 H1 HT 0.417 1.008 0 + 9310 WT1 2912 TIP3 H2 HT 0.417 1.008 0 + 9311 WT1 2913 TIP3 OH2 OT -0.834 15.9994 0 + 9312 WT1 2913 TIP3 H1 HT 0.417 1.008 0 + 9313 WT1 2913 TIP3 H2 HT 0.417 1.008 0 + 9314 WT1 2914 TIP3 OH2 OT -0.834 15.9994 0 + 9315 WT1 2914 TIP3 H1 HT 0.417 1.008 0 + 9316 WT1 2914 TIP3 H2 HT 0.417 1.008 0 + 9317 WT1 2915 TIP3 OH2 OT -0.834 15.9994 0 + 9318 WT1 2915 TIP3 H1 HT 0.417 1.008 0 + 9319 WT1 2915 TIP3 H2 HT 0.417 1.008 0 + 9320 WT1 2916 TIP3 OH2 OT -0.834 15.9994 0 + 9321 WT1 2916 TIP3 H1 HT 0.417 1.008 0 + 9322 WT1 2916 TIP3 H2 HT 0.417 1.008 0 + 9323 WT1 2917 TIP3 OH2 OT -0.834 15.9994 0 + 9324 WT1 2917 TIP3 H1 HT 0.417 1.008 0 + 9325 WT1 2917 TIP3 H2 HT 0.417 1.008 0 + 9326 WT1 2918 TIP3 OH2 OT -0.834 15.9994 0 + 9327 WT1 2918 TIP3 H1 HT 0.417 1.008 0 + 9328 WT1 2918 TIP3 H2 HT 0.417 1.008 0 + 9329 WT1 2919 TIP3 OH2 OT -0.834 15.9994 0 + 9330 WT1 2919 TIP3 H1 HT 0.417 1.008 0 + 9331 WT1 2919 TIP3 H2 HT 0.417 1.008 0 + 9332 WT1 2920 TIP3 OH2 OT -0.834 15.9994 0 + 9333 WT1 2920 TIP3 H1 HT 0.417 1.008 0 + 9334 WT1 2920 TIP3 H2 HT 0.417 1.008 0 + 9335 WT1 2921 TIP3 OH2 OT -0.834 15.9994 0 + 9336 WT1 2921 TIP3 H1 HT 0.417 1.008 0 + 9337 WT1 2921 TIP3 H2 HT 0.417 1.008 0 + 9338 WT1 2922 TIP3 OH2 OT -0.834 15.9994 0 + 9339 WT1 2922 TIP3 H1 HT 0.417 1.008 0 + 9340 WT1 2922 TIP3 H2 HT 0.417 1.008 0 + 9341 WT1 2923 TIP3 OH2 OT -0.834 15.9994 0 + 9342 WT1 2923 TIP3 H1 HT 0.417 1.008 0 + 9343 WT1 2923 TIP3 H2 HT 0.417 1.008 0 + 9344 WT1 2924 TIP3 OH2 OT -0.834 15.9994 0 + 9345 WT1 2924 TIP3 H1 HT 0.417 1.008 0 + 9346 WT1 2924 TIP3 H2 HT 0.417 1.008 0 + 9347 WT1 2925 TIP3 OH2 OT -0.834 15.9994 0 + 9348 WT1 2925 TIP3 H1 HT 0.417 1.008 0 + 9349 WT1 2925 TIP3 H2 HT 0.417 1.008 0 + 9350 WT1 2927 TIP3 OH2 OT -0.834 15.9994 0 + 9351 WT1 2927 TIP3 H1 HT 0.417 1.008 0 + 9352 WT1 2927 TIP3 H2 HT 0.417 1.008 0 + 9353 WT1 2928 TIP3 OH2 OT -0.834 15.9994 0 + 9354 WT1 2928 TIP3 H1 HT 0.417 1.008 0 + 9355 WT1 2928 TIP3 H2 HT 0.417 1.008 0 + 9356 WT1 2931 TIP3 OH2 OT -0.834 15.9994 0 + 9357 WT1 2931 TIP3 H1 HT 0.417 1.008 0 + 9358 WT1 2931 TIP3 H2 HT 0.417 1.008 0 + 9359 WT1 2932 TIP3 OH2 OT -0.834 15.9994 0 + 9360 WT1 2932 TIP3 H1 HT 0.417 1.008 0 + 9361 WT1 2932 TIP3 H2 HT 0.417 1.008 0 + 9362 WT1 2933 TIP3 OH2 OT -0.834 15.9994 0 + 9363 WT1 2933 TIP3 H1 HT 0.417 1.008 0 + 9364 WT1 2933 TIP3 H2 HT 0.417 1.008 0 + 9365 WT1 2935 TIP3 OH2 OT -0.834 15.9994 0 + 9366 WT1 2935 TIP3 H1 HT 0.417 1.008 0 + 9367 WT1 2935 TIP3 H2 HT 0.417 1.008 0 + 9368 WT1 2936 TIP3 OH2 OT -0.834 15.9994 0 + 9369 WT1 2936 TIP3 H1 HT 0.417 1.008 0 + 9370 WT1 2936 TIP3 H2 HT 0.417 1.008 0 + 9371 WT1 2937 TIP3 OH2 OT -0.834 15.9994 0 + 9372 WT1 2937 TIP3 H1 HT 0.417 1.008 0 + 9373 WT1 2937 TIP3 H2 HT 0.417 1.008 0 + 9374 WT1 2938 TIP3 OH2 OT -0.834 15.9994 0 + 9375 WT1 2938 TIP3 H1 HT 0.417 1.008 0 + 9376 WT1 2938 TIP3 H2 HT 0.417 1.008 0 + 9377 WT1 2939 TIP3 OH2 OT -0.834 15.9994 0 + 9378 WT1 2939 TIP3 H1 HT 0.417 1.008 0 + 9379 WT1 2939 TIP3 H2 HT 0.417 1.008 0 + 9380 WT1 2940 TIP3 OH2 OT -0.834 15.9994 0 + 9381 WT1 2940 TIP3 H1 HT 0.417 1.008 0 + 9382 WT1 2940 TIP3 H2 HT 0.417 1.008 0 + 9383 WT1 2941 TIP3 OH2 OT -0.834 15.9994 0 + 9384 WT1 2941 TIP3 H1 HT 0.417 1.008 0 + 9385 WT1 2941 TIP3 H2 HT 0.417 1.008 0 + 9386 WT1 2943 TIP3 OH2 OT -0.834 15.9994 0 + 9387 WT1 2943 TIP3 H1 HT 0.417 1.008 0 + 9388 WT1 2943 TIP3 H2 HT 0.417 1.008 0 + 9389 WT1 2944 TIP3 OH2 OT -0.834 15.9994 0 + 9390 WT1 2944 TIP3 H1 HT 0.417 1.008 0 + 9391 WT1 2944 TIP3 H2 HT 0.417 1.008 0 + 9392 WT1 2945 TIP3 OH2 OT -0.834 15.9994 0 + 9393 WT1 2945 TIP3 H1 HT 0.417 1.008 0 + 9394 WT1 2945 TIP3 H2 HT 0.417 1.008 0 + 9395 WT1 2946 TIP3 OH2 OT -0.834 15.9994 0 + 9396 WT1 2946 TIP3 H1 HT 0.417 1.008 0 + 9397 WT1 2946 TIP3 H2 HT 0.417 1.008 0 + 9398 WT1 2947 TIP3 OH2 OT -0.834 15.9994 0 + 9399 WT1 2947 TIP3 H1 HT 0.417 1.008 0 + 9400 WT1 2947 TIP3 H2 HT 0.417 1.008 0 + 9401 WT1 2948 TIP3 OH2 OT -0.834 15.9994 0 + 9402 WT1 2948 TIP3 H1 HT 0.417 1.008 0 + 9403 WT1 2948 TIP3 H2 HT 0.417 1.008 0 + 9404 WT1 2949 TIP3 OH2 OT -0.834 15.9994 0 + 9405 WT1 2949 TIP3 H1 HT 0.417 1.008 0 + 9406 WT1 2949 TIP3 H2 HT 0.417 1.008 0 + 9407 WT1 2950 TIP3 OH2 OT -0.834 15.9994 0 + 9408 WT1 2950 TIP3 H1 HT 0.417 1.008 0 + 9409 WT1 2950 TIP3 H2 HT 0.417 1.008 0 + 9410 WT1 2951 TIP3 OH2 OT -0.834 15.9994 0 + 9411 WT1 2951 TIP3 H1 HT 0.417 1.008 0 + 9412 WT1 2951 TIP3 H2 HT 0.417 1.008 0 + 9413 WT1 2952 TIP3 OH2 OT -0.834 15.9994 0 + 9414 WT1 2952 TIP3 H1 HT 0.417 1.008 0 + 9415 WT1 2952 TIP3 H2 HT 0.417 1.008 0 + 9416 WT1 2953 TIP3 OH2 OT -0.834 15.9994 0 + 9417 WT1 2953 TIP3 H1 HT 0.417 1.008 0 + 9418 WT1 2953 TIP3 H2 HT 0.417 1.008 0 + 9419 WT1 2954 TIP3 OH2 OT -0.834 15.9994 0 + 9420 WT1 2954 TIP3 H1 HT 0.417 1.008 0 + 9421 WT1 2954 TIP3 H2 HT 0.417 1.008 0 + 9422 WT1 2955 TIP3 OH2 OT -0.834 15.9994 0 + 9423 WT1 2955 TIP3 H1 HT 0.417 1.008 0 + 9424 WT1 2955 TIP3 H2 HT 0.417 1.008 0 + 9425 WT1 2956 TIP3 OH2 OT -0.834 15.9994 0 + 9426 WT1 2956 TIP3 H1 HT 0.417 1.008 0 + 9427 WT1 2956 TIP3 H2 HT 0.417 1.008 0 + 9428 WT1 2957 TIP3 OH2 OT -0.834 15.9994 0 + 9429 WT1 2957 TIP3 H1 HT 0.417 1.008 0 + 9430 WT1 2957 TIP3 H2 HT 0.417 1.008 0 + 9431 WT1 2958 TIP3 OH2 OT -0.834 15.9994 0 + 9432 WT1 2958 TIP3 H1 HT 0.417 1.008 0 + 9433 WT1 2958 TIP3 H2 HT 0.417 1.008 0 + 9434 WT1 2959 TIP3 OH2 OT -0.834 15.9994 0 + 9435 WT1 2959 TIP3 H1 HT 0.417 1.008 0 + 9436 WT1 2959 TIP3 H2 HT 0.417 1.008 0 + 9437 WT1 2960 TIP3 OH2 OT -0.834 15.9994 0 + 9438 WT1 2960 TIP3 H1 HT 0.417 1.008 0 + 9439 WT1 2960 TIP3 H2 HT 0.417 1.008 0 + 9440 WT1 2961 TIP3 OH2 OT -0.834 15.9994 0 + 9441 WT1 2961 TIP3 H1 HT 0.417 1.008 0 + 9442 WT1 2961 TIP3 H2 HT 0.417 1.008 0 + 9443 WT1 2962 TIP3 OH2 OT -0.834 15.9994 0 + 9444 WT1 2962 TIP3 H1 HT 0.417 1.008 0 + 9445 WT1 2962 TIP3 H2 HT 0.417 1.008 0 + 9446 WT1 2963 TIP3 OH2 OT -0.834 15.9994 0 + 9447 WT1 2963 TIP3 H1 HT 0.417 1.008 0 + 9448 WT1 2963 TIP3 H2 HT 0.417 1.008 0 + 9449 WT1 2964 TIP3 OH2 OT -0.834 15.9994 0 + 9450 WT1 2964 TIP3 H1 HT 0.417 1.008 0 + 9451 WT1 2964 TIP3 H2 HT 0.417 1.008 0 + 9452 WT1 2965 TIP3 OH2 OT -0.834 15.9994 0 + 9453 WT1 2965 TIP3 H1 HT 0.417 1.008 0 + 9454 WT1 2965 TIP3 H2 HT 0.417 1.008 0 + 9455 WT1 2966 TIP3 OH2 OT -0.834 15.9994 0 + 9456 WT1 2966 TIP3 H1 HT 0.417 1.008 0 + 9457 WT1 2966 TIP3 H2 HT 0.417 1.008 0 + 9458 WT1 2967 TIP3 OH2 OT -0.834 15.9994 0 + 9459 WT1 2967 TIP3 H1 HT 0.417 1.008 0 + 9460 WT1 2967 TIP3 H2 HT 0.417 1.008 0 + 9461 WT1 2969 TIP3 OH2 OT -0.834 15.9994 0 + 9462 WT1 2969 TIP3 H1 HT 0.417 1.008 0 + 9463 WT1 2969 TIP3 H2 HT 0.417 1.008 0 + 9464 WT1 2970 TIP3 OH2 OT -0.834 15.9994 0 + 9465 WT1 2970 TIP3 H1 HT 0.417 1.008 0 + 9466 WT1 2970 TIP3 H2 HT 0.417 1.008 0 + 9467 WT1 2971 TIP3 OH2 OT -0.834 15.9994 0 + 9468 WT1 2971 TIP3 H1 HT 0.417 1.008 0 + 9469 WT1 2971 TIP3 H2 HT 0.417 1.008 0 + 9470 WT1 2972 TIP3 OH2 OT -0.834 15.9994 0 + 9471 WT1 2972 TIP3 H1 HT 0.417 1.008 0 + 9472 WT1 2972 TIP3 H2 HT 0.417 1.008 0 + 9473 WT1 2973 TIP3 OH2 OT -0.834 15.9994 0 + 9474 WT1 2973 TIP3 H1 HT 0.417 1.008 0 + 9475 WT1 2973 TIP3 H2 HT 0.417 1.008 0 + 9476 WT1 2974 TIP3 OH2 OT -0.834 15.9994 0 + 9477 WT1 2974 TIP3 H1 HT 0.417 1.008 0 + 9478 WT1 2974 TIP3 H2 HT 0.417 1.008 0 + 9479 WT1 2976 TIP3 OH2 OT -0.834 15.9994 0 + 9480 WT1 2976 TIP3 H1 HT 0.417 1.008 0 + 9481 WT1 2976 TIP3 H2 HT 0.417 1.008 0 + 9482 WT1 2977 TIP3 OH2 OT -0.834 15.9994 0 + 9483 WT1 2977 TIP3 H1 HT 0.417 1.008 0 + 9484 WT1 2977 TIP3 H2 HT 0.417 1.008 0 + 9485 WT1 2978 TIP3 OH2 OT -0.834 15.9994 0 + 9486 WT1 2978 TIP3 H1 HT 0.417 1.008 0 + 9487 WT1 2978 TIP3 H2 HT 0.417 1.008 0 + 9488 WT1 2979 TIP3 OH2 OT -0.834 15.9994 0 + 9489 WT1 2979 TIP3 H1 HT 0.417 1.008 0 + 9490 WT1 2979 TIP3 H2 HT 0.417 1.008 0 + 9491 WT1 2981 TIP3 OH2 OT -0.834 15.9994 0 + 9492 WT1 2981 TIP3 H1 HT 0.417 1.008 0 + 9493 WT1 2981 TIP3 H2 HT 0.417 1.008 0 + 9494 WT1 2982 TIP3 OH2 OT -0.834 15.9994 0 + 9495 WT1 2982 TIP3 H1 HT 0.417 1.008 0 + 9496 WT1 2982 TIP3 H2 HT 0.417 1.008 0 + 9497 WT1 2983 TIP3 OH2 OT -0.834 15.9994 0 + 9498 WT1 2983 TIP3 H1 HT 0.417 1.008 0 + 9499 WT1 2983 TIP3 H2 HT 0.417 1.008 0 + 9500 WT1 2984 TIP3 OH2 OT -0.834 15.9994 0 + 9501 WT1 2984 TIP3 H1 HT 0.417 1.008 0 + 9502 WT1 2984 TIP3 H2 HT 0.417 1.008 0 + 9503 WT1 2985 TIP3 OH2 OT -0.834 15.9994 0 + 9504 WT1 2985 TIP3 H1 HT 0.417 1.008 0 + 9505 WT1 2985 TIP3 H2 HT 0.417 1.008 0 + 9506 WT1 2986 TIP3 OH2 OT -0.834 15.9994 0 + 9507 WT1 2986 TIP3 H1 HT 0.417 1.008 0 + 9508 WT1 2986 TIP3 H2 HT 0.417 1.008 0 + 9509 WT1 2987 TIP3 OH2 OT -0.834 15.9994 0 + 9510 WT1 2987 TIP3 H1 HT 0.417 1.008 0 + 9511 WT1 2987 TIP3 H2 HT 0.417 1.008 0 + 9512 WT1 2988 TIP3 OH2 OT -0.834 15.9994 0 + 9513 WT1 2988 TIP3 H1 HT 0.417 1.008 0 + 9514 WT1 2988 TIP3 H2 HT 0.417 1.008 0 + 9515 WT1 2989 TIP3 OH2 OT -0.834 15.9994 0 + 9516 WT1 2989 TIP3 H1 HT 0.417 1.008 0 + 9517 WT1 2989 TIP3 H2 HT 0.417 1.008 0 + 9518 WT1 2990 TIP3 OH2 OT -0.834 15.9994 0 + 9519 WT1 2990 TIP3 H1 HT 0.417 1.008 0 + 9520 WT1 2990 TIP3 H2 HT 0.417 1.008 0 + 9521 WT1 2992 TIP3 OH2 OT -0.834 15.9994 0 + 9522 WT1 2992 TIP3 H1 HT 0.417 1.008 0 + 9523 WT1 2992 TIP3 H2 HT 0.417 1.008 0 + 9524 WT1 2993 TIP3 OH2 OT -0.834 15.9994 0 + 9525 WT1 2993 TIP3 H1 HT 0.417 1.008 0 + 9526 WT1 2993 TIP3 H2 HT 0.417 1.008 0 + 9527 WT1 2994 TIP3 OH2 OT -0.834 15.9994 0 + 9528 WT1 2994 TIP3 H1 HT 0.417 1.008 0 + 9529 WT1 2994 TIP3 H2 HT 0.417 1.008 0 + 9530 WT1 2995 TIP3 OH2 OT -0.834 15.9994 0 + 9531 WT1 2995 TIP3 H1 HT 0.417 1.008 0 + 9532 WT1 2995 TIP3 H2 HT 0.417 1.008 0 + 9533 WT1 2996 TIP3 OH2 OT -0.834 15.9994 0 + 9534 WT1 2996 TIP3 H1 HT 0.417 1.008 0 + 9535 WT1 2996 TIP3 H2 HT 0.417 1.008 0 + 9536 WT1 2997 TIP3 OH2 OT -0.834 15.9994 0 + 9537 WT1 2997 TIP3 H1 HT 0.417 1.008 0 + 9538 WT1 2997 TIP3 H2 HT 0.417 1.008 0 + 9539 WT1 2998 TIP3 OH2 OT -0.834 15.9994 0 + 9540 WT1 2998 TIP3 H1 HT 0.417 1.008 0 + 9541 WT1 2998 TIP3 H2 HT 0.417 1.008 0 + 9542 WT1 2999 TIP3 OH2 OT -0.834 15.9994 0 + 9543 WT1 2999 TIP3 H1 HT 0.417 1.008 0 + 9544 WT1 2999 TIP3 H2 HT 0.417 1.008 0 + 9545 WT1 3000 TIP3 OH2 OT -0.834 15.9994 0 + 9546 WT1 3000 TIP3 H1 HT 0.417 1.008 0 + 9547 WT1 3000 TIP3 H2 HT 0.417 1.008 0 + 9548 WT1 3001 TIP3 OH2 OT -0.834 15.9994 0 + 9549 WT1 3001 TIP3 H1 HT 0.417 1.008 0 + 9550 WT1 3001 TIP3 H2 HT 0.417 1.008 0 + 9551 WT1 3002 TIP3 OH2 OT -0.834 15.9994 0 + 9552 WT1 3002 TIP3 H1 HT 0.417 1.008 0 + 9553 WT1 3002 TIP3 H2 HT 0.417 1.008 0 + 9554 WT1 3003 TIP3 OH2 OT -0.834 15.9994 0 + 9555 WT1 3003 TIP3 H1 HT 0.417 1.008 0 + 9556 WT1 3003 TIP3 H2 HT 0.417 1.008 0 + 9557 WT1 3004 TIP3 OH2 OT -0.834 15.9994 0 + 9558 WT1 3004 TIP3 H1 HT 0.417 1.008 0 + 9559 WT1 3004 TIP3 H2 HT 0.417 1.008 0 + 9560 WT1 3005 TIP3 OH2 OT -0.834 15.9994 0 + 9561 WT1 3005 TIP3 H1 HT 0.417 1.008 0 + 9562 WT1 3005 TIP3 H2 HT 0.417 1.008 0 + 9563 WT1 3006 TIP3 OH2 OT -0.834 15.9994 0 + 9564 WT1 3006 TIP3 H1 HT 0.417 1.008 0 + 9565 WT1 3006 TIP3 H2 HT 0.417 1.008 0 + 9566 WT1 3007 TIP3 OH2 OT -0.834 15.9994 0 + 9567 WT1 3007 TIP3 H1 HT 0.417 1.008 0 + 9568 WT1 3007 TIP3 H2 HT 0.417 1.008 0 + 9569 WT1 3008 TIP3 OH2 OT -0.834 15.9994 0 + 9570 WT1 3008 TIP3 H1 HT 0.417 1.008 0 + 9571 WT1 3008 TIP3 H2 HT 0.417 1.008 0 + 9572 WT1 3009 TIP3 OH2 OT -0.834 15.9994 0 + 9573 WT1 3009 TIP3 H1 HT 0.417 1.008 0 + 9574 WT1 3009 TIP3 H2 HT 0.417 1.008 0 + 9575 WT1 3010 TIP3 OH2 OT -0.834 15.9994 0 + 9576 WT1 3010 TIP3 H1 HT 0.417 1.008 0 + 9577 WT1 3010 TIP3 H2 HT 0.417 1.008 0 + 9578 WT1 3011 TIP3 OH2 OT -0.834 15.9994 0 + 9579 WT1 3011 TIP3 H1 HT 0.417 1.008 0 + 9580 WT1 3011 TIP3 H2 HT 0.417 1.008 0 + 9581 WT1 3012 TIP3 OH2 OT -0.834 15.9994 0 + 9582 WT1 3012 TIP3 H1 HT 0.417 1.008 0 + 9583 WT1 3012 TIP3 H2 HT 0.417 1.008 0 + 9584 WT1 3013 TIP3 OH2 OT -0.834 15.9994 0 + 9585 WT1 3013 TIP3 H1 HT 0.417 1.008 0 + 9586 WT1 3013 TIP3 H2 HT 0.417 1.008 0 + 9587 WT1 3014 TIP3 OH2 OT -0.834 15.9994 0 + 9588 WT1 3014 TIP3 H1 HT 0.417 1.008 0 + 9589 WT1 3014 TIP3 H2 HT 0.417 1.008 0 + 9590 WT1 3015 TIP3 OH2 OT -0.834 15.9994 0 + 9591 WT1 3015 TIP3 H1 HT 0.417 1.008 0 + 9592 WT1 3015 TIP3 H2 HT 0.417 1.008 0 + 9593 WT1 3016 TIP3 OH2 OT -0.834 15.9994 0 + 9594 WT1 3016 TIP3 H1 HT 0.417 1.008 0 + 9595 WT1 3016 TIP3 H2 HT 0.417 1.008 0 + 9596 WT1 3018 TIP3 OH2 OT -0.834 15.9994 0 + 9597 WT1 3018 TIP3 H1 HT 0.417 1.008 0 + 9598 WT1 3018 TIP3 H2 HT 0.417 1.008 0 + 9599 WT1 3019 TIP3 OH2 OT -0.834 15.9994 0 + 9600 WT1 3019 TIP3 H1 HT 0.417 1.008 0 + 9601 WT1 3019 TIP3 H2 HT 0.417 1.008 0 + 9602 WT1 3020 TIP3 OH2 OT -0.834 15.9994 0 + 9603 WT1 3020 TIP3 H1 HT 0.417 1.008 0 + 9604 WT1 3020 TIP3 H2 HT 0.417 1.008 0 + 9605 WT1 3021 TIP3 OH2 OT -0.834 15.9994 0 + 9606 WT1 3021 TIP3 H1 HT 0.417 1.008 0 + 9607 WT1 3021 TIP3 H2 HT 0.417 1.008 0 + 9608 WT1 3022 TIP3 OH2 OT -0.834 15.9994 0 + 9609 WT1 3022 TIP3 H1 HT 0.417 1.008 0 + 9610 WT1 3022 TIP3 H2 HT 0.417 1.008 0 + 9611 WT1 3023 TIP3 OH2 OT -0.834 15.9994 0 + 9612 WT1 3023 TIP3 H1 HT 0.417 1.008 0 + 9613 WT1 3023 TIP3 H2 HT 0.417 1.008 0 + 9614 WT1 3024 TIP3 OH2 OT -0.834 15.9994 0 + 9615 WT1 3024 TIP3 H1 HT 0.417 1.008 0 + 9616 WT1 3024 TIP3 H2 HT 0.417 1.008 0 + 9617 WT1 3026 TIP3 OH2 OT -0.834 15.9994 0 + 9618 WT1 3026 TIP3 H1 HT 0.417 1.008 0 + 9619 WT1 3026 TIP3 H2 HT 0.417 1.008 0 + 9620 WT1 3027 TIP3 OH2 OT -0.834 15.9994 0 + 9621 WT1 3027 TIP3 H1 HT 0.417 1.008 0 + 9622 WT1 3027 TIP3 H2 HT 0.417 1.008 0 + 9623 WT1 3028 TIP3 OH2 OT -0.834 15.9994 0 + 9624 WT1 3028 TIP3 H1 HT 0.417 1.008 0 + 9625 WT1 3028 TIP3 H2 HT 0.417 1.008 0 + 9626 WT1 3029 TIP3 OH2 OT -0.834 15.9994 0 + 9627 WT1 3029 TIP3 H1 HT 0.417 1.008 0 + 9628 WT1 3029 TIP3 H2 HT 0.417 1.008 0 + 9629 WT1 3030 TIP3 OH2 OT -0.834 15.9994 0 + 9630 WT1 3030 TIP3 H1 HT 0.417 1.008 0 + 9631 WT1 3030 TIP3 H2 HT 0.417 1.008 0 + 9632 WT1 3032 TIP3 OH2 OT -0.834 15.9994 0 + 9633 WT1 3032 TIP3 H1 HT 0.417 1.008 0 + 9634 WT1 3032 TIP3 H2 HT 0.417 1.008 0 + 9635 WT1 3033 TIP3 OH2 OT -0.834 15.9994 0 + 9636 WT1 3033 TIP3 H1 HT 0.417 1.008 0 + 9637 WT1 3033 TIP3 H2 HT 0.417 1.008 0 + 9638 WT1 3034 TIP3 OH2 OT -0.834 15.9994 0 + 9639 WT1 3034 TIP3 H1 HT 0.417 1.008 0 + 9640 WT1 3034 TIP3 H2 HT 0.417 1.008 0 + 9641 WT1 3035 TIP3 OH2 OT -0.834 15.9994 0 + 9642 WT1 3035 TIP3 H1 HT 0.417 1.008 0 + 9643 WT1 3035 TIP3 H2 HT 0.417 1.008 0 + 9644 WT1 3037 TIP3 OH2 OT -0.834 15.9994 0 + 9645 WT1 3037 TIP3 H1 HT 0.417 1.008 0 + 9646 WT1 3037 TIP3 H2 HT 0.417 1.008 0 + 9647 WT1 3038 TIP3 OH2 OT -0.834 15.9994 0 + 9648 WT1 3038 TIP3 H1 HT 0.417 1.008 0 + 9649 WT1 3038 TIP3 H2 HT 0.417 1.008 0 + 9650 WT1 3039 TIP3 OH2 OT -0.834 15.9994 0 + 9651 WT1 3039 TIP3 H1 HT 0.417 1.008 0 + 9652 WT1 3039 TIP3 H2 HT 0.417 1.008 0 + 9653 WT1 3040 TIP3 OH2 OT -0.834 15.9994 0 + 9654 WT1 3040 TIP3 H1 HT 0.417 1.008 0 + 9655 WT1 3040 TIP3 H2 HT 0.417 1.008 0 + 9656 WT1 3041 TIP3 OH2 OT -0.834 15.9994 0 + 9657 WT1 3041 TIP3 H1 HT 0.417 1.008 0 + 9658 WT1 3041 TIP3 H2 HT 0.417 1.008 0 + 9659 WT1 3042 TIP3 OH2 OT -0.834 15.9994 0 + 9660 WT1 3042 TIP3 H1 HT 0.417 1.008 0 + 9661 WT1 3042 TIP3 H2 HT 0.417 1.008 0 + 9662 WT1 3043 TIP3 OH2 OT -0.834 15.9994 0 + 9663 WT1 3043 TIP3 H1 HT 0.417 1.008 0 + 9664 WT1 3043 TIP3 H2 HT 0.417 1.008 0 + 9665 WT1 3044 TIP3 OH2 OT -0.834 15.9994 0 + 9666 WT1 3044 TIP3 H1 HT 0.417 1.008 0 + 9667 WT1 3044 TIP3 H2 HT 0.417 1.008 0 + 9668 WT1 3045 TIP3 OH2 OT -0.834 15.9994 0 + 9669 WT1 3045 TIP3 H1 HT 0.417 1.008 0 + 9670 WT1 3045 TIP3 H2 HT 0.417 1.008 0 + 9671 WT1 3046 TIP3 OH2 OT -0.834 15.9994 0 + 9672 WT1 3046 TIP3 H1 HT 0.417 1.008 0 + 9673 WT1 3046 TIP3 H2 HT 0.417 1.008 0 + 9674 WT1 3047 TIP3 OH2 OT -0.834 15.9994 0 + 9675 WT1 3047 TIP3 H1 HT 0.417 1.008 0 + 9676 WT1 3047 TIP3 H2 HT 0.417 1.008 0 + 9677 WT1 3048 TIP3 OH2 OT -0.834 15.9994 0 + 9678 WT1 3048 TIP3 H1 HT 0.417 1.008 0 + 9679 WT1 3048 TIP3 H2 HT 0.417 1.008 0 + 9680 WT1 3049 TIP3 OH2 OT -0.834 15.9994 0 + 9681 WT1 3049 TIP3 H1 HT 0.417 1.008 0 + 9682 WT1 3049 TIP3 H2 HT 0.417 1.008 0 + 9683 WT1 3050 TIP3 OH2 OT -0.834 15.9994 0 + 9684 WT1 3050 TIP3 H1 HT 0.417 1.008 0 + 9685 WT1 3050 TIP3 H2 HT 0.417 1.008 0 + 9686 WT1 3051 TIP3 OH2 OT -0.834 15.9994 0 + 9687 WT1 3051 TIP3 H1 HT 0.417 1.008 0 + 9688 WT1 3051 TIP3 H2 HT 0.417 1.008 0 + 9689 WT1 3052 TIP3 OH2 OT -0.834 15.9994 0 + 9690 WT1 3052 TIP3 H1 HT 0.417 1.008 0 + 9691 WT1 3052 TIP3 H2 HT 0.417 1.008 0 + 9692 WT1 3053 TIP3 OH2 OT -0.834 15.9994 0 + 9693 WT1 3053 TIP3 H1 HT 0.417 1.008 0 + 9694 WT1 3053 TIP3 H2 HT 0.417 1.008 0 + 9695 WT1 3054 TIP3 OH2 OT -0.834 15.9994 0 + 9696 WT1 3054 TIP3 H1 HT 0.417 1.008 0 + 9697 WT1 3054 TIP3 H2 HT 0.417 1.008 0 + 9698 WT1 3055 TIP3 OH2 OT -0.834 15.9994 0 + 9699 WT1 3055 TIP3 H1 HT 0.417 1.008 0 + 9700 WT1 3055 TIP3 H2 HT 0.417 1.008 0 + 9701 WT1 3056 TIP3 OH2 OT -0.834 15.9994 0 + 9702 WT1 3056 TIP3 H1 HT 0.417 1.008 0 + 9703 WT1 3056 TIP3 H2 HT 0.417 1.008 0 + 9704 WT1 3057 TIP3 OH2 OT -0.834 15.9994 0 + 9705 WT1 3057 TIP3 H1 HT 0.417 1.008 0 + 9706 WT1 3057 TIP3 H2 HT 0.417 1.008 0 + 9707 WT1 3059 TIP3 OH2 OT -0.834 15.9994 0 + 9708 WT1 3059 TIP3 H1 HT 0.417 1.008 0 + 9709 WT1 3059 TIP3 H2 HT 0.417 1.008 0 + 9710 WT1 3060 TIP3 OH2 OT -0.834 15.9994 0 + 9711 WT1 3060 TIP3 H1 HT 0.417 1.008 0 + 9712 WT1 3060 TIP3 H2 HT 0.417 1.008 0 + 9713 WT1 3061 TIP3 OH2 OT -0.834 15.9994 0 + 9714 WT1 3061 TIP3 H1 HT 0.417 1.008 0 + 9715 WT1 3061 TIP3 H2 HT 0.417 1.008 0 + 9716 WT1 3062 TIP3 OH2 OT -0.834 15.9994 0 + 9717 WT1 3062 TIP3 H1 HT 0.417 1.008 0 + 9718 WT1 3062 TIP3 H2 HT 0.417 1.008 0 + 9719 WT1 3063 TIP3 OH2 OT -0.834 15.9994 0 + 9720 WT1 3063 TIP3 H1 HT 0.417 1.008 0 + 9721 WT1 3063 TIP3 H2 HT 0.417 1.008 0 + 9722 WT1 3064 TIP3 OH2 OT -0.834 15.9994 0 + 9723 WT1 3064 TIP3 H1 HT 0.417 1.008 0 + 9724 WT1 3064 TIP3 H2 HT 0.417 1.008 0 + 9725 WT1 3065 TIP3 OH2 OT -0.834 15.9994 0 + 9726 WT1 3065 TIP3 H1 HT 0.417 1.008 0 + 9727 WT1 3065 TIP3 H2 HT 0.417 1.008 0 + 9728 WT1 3066 TIP3 OH2 OT -0.834 15.9994 0 + 9729 WT1 3066 TIP3 H1 HT 0.417 1.008 0 + 9730 WT1 3066 TIP3 H2 HT 0.417 1.008 0 + 9731 WT1 3067 TIP3 OH2 OT -0.834 15.9994 0 + 9732 WT1 3067 TIP3 H1 HT 0.417 1.008 0 + 9733 WT1 3067 TIP3 H2 HT 0.417 1.008 0 + 9734 WT1 3069 TIP3 OH2 OT -0.834 15.9994 0 + 9735 WT1 3069 TIP3 H1 HT 0.417 1.008 0 + 9736 WT1 3069 TIP3 H2 HT 0.417 1.008 0 + 9737 WT1 3070 TIP3 OH2 OT -0.834 15.9994 0 + 9738 WT1 3070 TIP3 H1 HT 0.417 1.008 0 + 9739 WT1 3070 TIP3 H2 HT 0.417 1.008 0 + 9740 WT1 3071 TIP3 OH2 OT -0.834 15.9994 0 + 9741 WT1 3071 TIP3 H1 HT 0.417 1.008 0 + 9742 WT1 3071 TIP3 H2 HT 0.417 1.008 0 + 9743 WT1 3072 TIP3 OH2 OT -0.834 15.9994 0 + 9744 WT1 3072 TIP3 H1 HT 0.417 1.008 0 + 9745 WT1 3072 TIP3 H2 HT 0.417 1.008 0 + 9746 WT1 3073 TIP3 OH2 OT -0.834 15.9994 0 + 9747 WT1 3073 TIP3 H1 HT 0.417 1.008 0 + 9748 WT1 3073 TIP3 H2 HT 0.417 1.008 0 + 9749 WT1 3074 TIP3 OH2 OT -0.834 15.9994 0 + 9750 WT1 3074 TIP3 H1 HT 0.417 1.008 0 + 9751 WT1 3074 TIP3 H2 HT 0.417 1.008 0 + 9752 WT1 3075 TIP3 OH2 OT -0.834 15.9994 0 + 9753 WT1 3075 TIP3 H1 HT 0.417 1.008 0 + 9754 WT1 3075 TIP3 H2 HT 0.417 1.008 0 + 9755 WT1 3076 TIP3 OH2 OT -0.834 15.9994 0 + 9756 WT1 3076 TIP3 H1 HT 0.417 1.008 0 + 9757 WT1 3076 TIP3 H2 HT 0.417 1.008 0 + 9758 WT1 3077 TIP3 OH2 OT -0.834 15.9994 0 + 9759 WT1 3077 TIP3 H1 HT 0.417 1.008 0 + 9760 WT1 3077 TIP3 H2 HT 0.417 1.008 0 + 9761 WT1 3078 TIP3 OH2 OT -0.834 15.9994 0 + 9762 WT1 3078 TIP3 H1 HT 0.417 1.008 0 + 9763 WT1 3078 TIP3 H2 HT 0.417 1.008 0 + 9764 WT1 3079 TIP3 OH2 OT -0.834 15.9994 0 + 9765 WT1 3079 TIP3 H1 HT 0.417 1.008 0 + 9766 WT1 3079 TIP3 H2 HT 0.417 1.008 0 + 9767 WT1 3080 TIP3 OH2 OT -0.834 15.9994 0 + 9768 WT1 3080 TIP3 H1 HT 0.417 1.008 0 + 9769 WT1 3080 TIP3 H2 HT 0.417 1.008 0 + 9770 WT1 3081 TIP3 OH2 OT -0.834 15.9994 0 + 9771 WT1 3081 TIP3 H1 HT 0.417 1.008 0 + 9772 WT1 3081 TIP3 H2 HT 0.417 1.008 0 + 9773 WT1 3082 TIP3 OH2 OT -0.834 15.9994 0 + 9774 WT1 3082 TIP3 H1 HT 0.417 1.008 0 + 9775 WT1 3082 TIP3 H2 HT 0.417 1.008 0 + 9776 WT1 3083 TIP3 OH2 OT -0.834 15.9994 0 + 9777 WT1 3083 TIP3 H1 HT 0.417 1.008 0 + 9778 WT1 3083 TIP3 H2 HT 0.417 1.008 0 + 9779 WT1 3084 TIP3 OH2 OT -0.834 15.9994 0 + 9780 WT1 3084 TIP3 H1 HT 0.417 1.008 0 + 9781 WT1 3084 TIP3 H2 HT 0.417 1.008 0 + 9782 WT1 3085 TIP3 OH2 OT -0.834 15.9994 0 + 9783 WT1 3085 TIP3 H1 HT 0.417 1.008 0 + 9784 WT1 3085 TIP3 H2 HT 0.417 1.008 0 + 9785 WT1 3086 TIP3 OH2 OT -0.834 15.9994 0 + 9786 WT1 3086 TIP3 H1 HT 0.417 1.008 0 + 9787 WT1 3086 TIP3 H2 HT 0.417 1.008 0 + 9788 WT1 3087 TIP3 OH2 OT -0.834 15.9994 0 + 9789 WT1 3087 TIP3 H1 HT 0.417 1.008 0 + 9790 WT1 3087 TIP3 H2 HT 0.417 1.008 0 + 9791 WT1 3088 TIP3 OH2 OT -0.834 15.9994 0 + 9792 WT1 3088 TIP3 H1 HT 0.417 1.008 0 + 9793 WT1 3088 TIP3 H2 HT 0.417 1.008 0 + 9794 WT1 3089 TIP3 OH2 OT -0.834 15.9994 0 + 9795 WT1 3089 TIP3 H1 HT 0.417 1.008 0 + 9796 WT1 3089 TIP3 H2 HT 0.417 1.008 0 + 9797 WT1 3090 TIP3 OH2 OT -0.834 15.9994 0 + 9798 WT1 3090 TIP3 H1 HT 0.417 1.008 0 + 9799 WT1 3090 TIP3 H2 HT 0.417 1.008 0 + 9800 WT1 3091 TIP3 OH2 OT -0.834 15.9994 0 + 9801 WT1 3091 TIP3 H1 HT 0.417 1.008 0 + 9802 WT1 3091 TIP3 H2 HT 0.417 1.008 0 + 9803 WT1 3092 TIP3 OH2 OT -0.834 15.9994 0 + 9804 WT1 3092 TIP3 H1 HT 0.417 1.008 0 + 9805 WT1 3092 TIP3 H2 HT 0.417 1.008 0 + 9806 WT1 3093 TIP3 OH2 OT -0.834 15.9994 0 + 9807 WT1 3093 TIP3 H1 HT 0.417 1.008 0 + 9808 WT1 3093 TIP3 H2 HT 0.417 1.008 0 + 9809 WT1 3094 TIP3 OH2 OT -0.834 15.9994 0 + 9810 WT1 3094 TIP3 H1 HT 0.417 1.008 0 + 9811 WT1 3094 TIP3 H2 HT 0.417 1.008 0 + 9812 WT1 3095 TIP3 OH2 OT -0.834 15.9994 0 + 9813 WT1 3095 TIP3 H1 HT 0.417 1.008 0 + 9814 WT1 3095 TIP3 H2 HT 0.417 1.008 0 + 9815 WT1 3096 TIP3 OH2 OT -0.834 15.9994 0 + 9816 WT1 3096 TIP3 H1 HT 0.417 1.008 0 + 9817 WT1 3096 TIP3 H2 HT 0.417 1.008 0 + 9818 WT1 3097 TIP3 OH2 OT -0.834 15.9994 0 + 9819 WT1 3097 TIP3 H1 HT 0.417 1.008 0 + 9820 WT1 3097 TIP3 H2 HT 0.417 1.008 0 + 9821 WT1 3098 TIP3 OH2 OT -0.834 15.9994 0 + 9822 WT1 3098 TIP3 H1 HT 0.417 1.008 0 + 9823 WT1 3098 TIP3 H2 HT 0.417 1.008 0 + 9824 WT1 3100 TIP3 OH2 OT -0.834 15.9994 0 + 9825 WT1 3100 TIP3 H1 HT 0.417 1.008 0 + 9826 WT1 3100 TIP3 H2 HT 0.417 1.008 0 + 9827 WT1 3102 TIP3 OH2 OT -0.834 15.9994 0 + 9828 WT1 3102 TIP3 H1 HT 0.417 1.008 0 + 9829 WT1 3102 TIP3 H2 HT 0.417 1.008 0 + 9830 WT1 3103 TIP3 OH2 OT -0.834 15.9994 0 + 9831 WT1 3103 TIP3 H1 HT 0.417 1.008 0 + 9832 WT1 3103 TIP3 H2 HT 0.417 1.008 0 + 9833 WT1 3104 TIP3 OH2 OT -0.834 15.9994 0 + 9834 WT1 3104 TIP3 H1 HT 0.417 1.008 0 + 9835 WT1 3104 TIP3 H2 HT 0.417 1.008 0 + 9836 WT1 3105 TIP3 OH2 OT -0.834 15.9994 0 + 9837 WT1 3105 TIP3 H1 HT 0.417 1.008 0 + 9838 WT1 3105 TIP3 H2 HT 0.417 1.008 0 + 9839 WT1 3106 TIP3 OH2 OT -0.834 15.9994 0 + 9840 WT1 3106 TIP3 H1 HT 0.417 1.008 0 + 9841 WT1 3106 TIP3 H2 HT 0.417 1.008 0 + 9842 WT1 3107 TIP3 OH2 OT -0.834 15.9994 0 + 9843 WT1 3107 TIP3 H1 HT 0.417 1.008 0 + 9844 WT1 3107 TIP3 H2 HT 0.417 1.008 0 + 9845 WT1 3108 TIP3 OH2 OT -0.834 15.9994 0 + 9846 WT1 3108 TIP3 H1 HT 0.417 1.008 0 + 9847 WT1 3108 TIP3 H2 HT 0.417 1.008 0 + 9848 WT1 3109 TIP3 OH2 OT -0.834 15.9994 0 + 9849 WT1 3109 TIP3 H1 HT 0.417 1.008 0 + 9850 WT1 3109 TIP3 H2 HT 0.417 1.008 0 + 9851 WT1 3110 TIP3 OH2 OT -0.834 15.9994 0 + 9852 WT1 3110 TIP3 H1 HT 0.417 1.008 0 + 9853 WT1 3110 TIP3 H2 HT 0.417 1.008 0 + 9854 WT1 3111 TIP3 OH2 OT -0.834 15.9994 0 + 9855 WT1 3111 TIP3 H1 HT 0.417 1.008 0 + 9856 WT1 3111 TIP3 H2 HT 0.417 1.008 0 + 9857 WT1 3112 TIP3 OH2 OT -0.834 15.9994 0 + 9858 WT1 3112 TIP3 H1 HT 0.417 1.008 0 + 9859 WT1 3112 TIP3 H2 HT 0.417 1.008 0 + 9860 WT1 3113 TIP3 OH2 OT -0.834 15.9994 0 + 9861 WT1 3113 TIP3 H1 HT 0.417 1.008 0 + 9862 WT1 3113 TIP3 H2 HT 0.417 1.008 0 + 9863 WT1 3114 TIP3 OH2 OT -0.834 15.9994 0 + 9864 WT1 3114 TIP3 H1 HT 0.417 1.008 0 + 9865 WT1 3114 TIP3 H2 HT 0.417 1.008 0 + 9866 WT1 3115 TIP3 OH2 OT -0.834 15.9994 0 + 9867 WT1 3115 TIP3 H1 HT 0.417 1.008 0 + 9868 WT1 3115 TIP3 H2 HT 0.417 1.008 0 + 9869 WT1 3116 TIP3 OH2 OT -0.834 15.9994 0 + 9870 WT1 3116 TIP3 H1 HT 0.417 1.008 0 + 9871 WT1 3116 TIP3 H2 HT 0.417 1.008 0 + 9872 WT1 3118 TIP3 OH2 OT -0.834 15.9994 0 + 9873 WT1 3118 TIP3 H1 HT 0.417 1.008 0 + 9874 WT1 3118 TIP3 H2 HT 0.417 1.008 0 + 9875 WT1 3119 TIP3 OH2 OT -0.834 15.9994 0 + 9876 WT1 3119 TIP3 H1 HT 0.417 1.008 0 + 9877 WT1 3119 TIP3 H2 HT 0.417 1.008 0 + 9878 WT1 3120 TIP3 OH2 OT -0.834 15.9994 0 + 9879 WT1 3120 TIP3 H1 HT 0.417 1.008 0 + 9880 WT1 3120 TIP3 H2 HT 0.417 1.008 0 + 9881 WT1 3121 TIP3 OH2 OT -0.834 15.9994 0 + 9882 WT1 3121 TIP3 H1 HT 0.417 1.008 0 + 9883 WT1 3121 TIP3 H2 HT 0.417 1.008 0 + 9884 WT1 3122 TIP3 OH2 OT -0.834 15.9994 0 + 9885 WT1 3122 TIP3 H1 HT 0.417 1.008 0 + 9886 WT1 3122 TIP3 H2 HT 0.417 1.008 0 + 9887 WT1 3123 TIP3 OH2 OT -0.834 15.9994 0 + 9888 WT1 3123 TIP3 H1 HT 0.417 1.008 0 + 9889 WT1 3123 TIP3 H2 HT 0.417 1.008 0 + 9890 WT1 3124 TIP3 OH2 OT -0.834 15.9994 0 + 9891 WT1 3124 TIP3 H1 HT 0.417 1.008 0 + 9892 WT1 3124 TIP3 H2 HT 0.417 1.008 0 + 9893 WT1 3126 TIP3 OH2 OT -0.834 15.9994 0 + 9894 WT1 3126 TIP3 H1 HT 0.417 1.008 0 + 9895 WT1 3126 TIP3 H2 HT 0.417 1.008 0 + 9896 WT1 3127 TIP3 OH2 OT -0.834 15.9994 0 + 9897 WT1 3127 TIP3 H1 HT 0.417 1.008 0 + 9898 WT1 3127 TIP3 H2 HT 0.417 1.008 0 + 9899 WT1 3128 TIP3 OH2 OT -0.834 15.9994 0 + 9900 WT1 3128 TIP3 H1 HT 0.417 1.008 0 + 9901 WT1 3128 TIP3 H2 HT 0.417 1.008 0 + 9902 WT1 3129 TIP3 OH2 OT -0.834 15.9994 0 + 9903 WT1 3129 TIP3 H1 HT 0.417 1.008 0 + 9904 WT1 3129 TIP3 H2 HT 0.417 1.008 0 + 9905 WT1 3130 TIP3 OH2 OT -0.834 15.9994 0 + 9906 WT1 3130 TIP3 H1 HT 0.417 1.008 0 + 9907 WT1 3130 TIP3 H2 HT 0.417 1.008 0 + 9908 WT1 3131 TIP3 OH2 OT -0.834 15.9994 0 + 9909 WT1 3131 TIP3 H1 HT 0.417 1.008 0 + 9910 WT1 3131 TIP3 H2 HT 0.417 1.008 0 + 9911 WT1 3132 TIP3 OH2 OT -0.834 15.9994 0 + 9912 WT1 3132 TIP3 H1 HT 0.417 1.008 0 + 9913 WT1 3132 TIP3 H2 HT 0.417 1.008 0 + 9914 WT1 3134 TIP3 OH2 OT -0.834 15.9994 0 + 9915 WT1 3134 TIP3 H1 HT 0.417 1.008 0 + 9916 WT1 3134 TIP3 H2 HT 0.417 1.008 0 + 9917 WT1 3135 TIP3 OH2 OT -0.834 15.9994 0 + 9918 WT1 3135 TIP3 H1 HT 0.417 1.008 0 + 9919 WT1 3135 TIP3 H2 HT 0.417 1.008 0 + 9920 WT1 3136 TIP3 OH2 OT -0.834 15.9994 0 + 9921 WT1 3136 TIP3 H1 HT 0.417 1.008 0 + 9922 WT1 3136 TIP3 H2 HT 0.417 1.008 0 + 9923 WT1 3137 TIP3 OH2 OT -0.834 15.9994 0 + 9924 WT1 3137 TIP3 H1 HT 0.417 1.008 0 + 9925 WT1 3137 TIP3 H2 HT 0.417 1.008 0 + 9926 WT1 3138 TIP3 OH2 OT -0.834 15.9994 0 + 9927 WT1 3138 TIP3 H1 HT 0.417 1.008 0 + 9928 WT1 3138 TIP3 H2 HT 0.417 1.008 0 + 9929 WT1 3139 TIP3 OH2 OT -0.834 15.9994 0 + 9930 WT1 3139 TIP3 H1 HT 0.417 1.008 0 + 9931 WT1 3139 TIP3 H2 HT 0.417 1.008 0 + 9932 WT1 3140 TIP3 OH2 OT -0.834 15.9994 0 + 9933 WT1 3140 TIP3 H1 HT 0.417 1.008 0 + 9934 WT1 3140 TIP3 H2 HT 0.417 1.008 0 + 9935 WT1 3142 TIP3 OH2 OT -0.834 15.9994 0 + 9936 WT1 3142 TIP3 H1 HT 0.417 1.008 0 + 9937 WT1 3142 TIP3 H2 HT 0.417 1.008 0 + 9938 WT1 3143 TIP3 OH2 OT -0.834 15.9994 0 + 9939 WT1 3143 TIP3 H1 HT 0.417 1.008 0 + 9940 WT1 3143 TIP3 H2 HT 0.417 1.008 0 + 9941 WT1 3144 TIP3 OH2 OT -0.834 15.9994 0 + 9942 WT1 3144 TIP3 H1 HT 0.417 1.008 0 + 9943 WT1 3144 TIP3 H2 HT 0.417 1.008 0 + 9944 WT1 3145 TIP3 OH2 OT -0.834 15.9994 0 + 9945 WT1 3145 TIP3 H1 HT 0.417 1.008 0 + 9946 WT1 3145 TIP3 H2 HT 0.417 1.008 0 + 9947 WT1 3146 TIP3 OH2 OT -0.834 15.9994 0 + 9948 WT1 3146 TIP3 H1 HT 0.417 1.008 0 + 9949 WT1 3146 TIP3 H2 HT 0.417 1.008 0 + 9950 WT1 3147 TIP3 OH2 OT -0.834 15.9994 0 + 9951 WT1 3147 TIP3 H1 HT 0.417 1.008 0 + 9952 WT1 3147 TIP3 H2 HT 0.417 1.008 0 + 9953 WT1 3148 TIP3 OH2 OT -0.834 15.9994 0 + 9954 WT1 3148 TIP3 H1 HT 0.417 1.008 0 + 9955 WT1 3148 TIP3 H2 HT 0.417 1.008 0 + 9956 WT1 3149 TIP3 OH2 OT -0.834 15.9994 0 + 9957 WT1 3149 TIP3 H1 HT 0.417 1.008 0 + 9958 WT1 3149 TIP3 H2 HT 0.417 1.008 0 + 9959 WT1 3150 TIP3 OH2 OT -0.834 15.9994 0 + 9960 WT1 3150 TIP3 H1 HT 0.417 1.008 0 + 9961 WT1 3150 TIP3 H2 HT 0.417 1.008 0 + 9962 WT1 3152 TIP3 OH2 OT -0.834 15.9994 0 + 9963 WT1 3152 TIP3 H1 HT 0.417 1.008 0 + 9964 WT1 3152 TIP3 H2 HT 0.417 1.008 0 + 9965 WT1 3153 TIP3 OH2 OT -0.834 15.9994 0 + 9966 WT1 3153 TIP3 H1 HT 0.417 1.008 0 + 9967 WT1 3153 TIP3 H2 HT 0.417 1.008 0 + 9968 WT1 3154 TIP3 OH2 OT -0.834 15.9994 0 + 9969 WT1 3154 TIP3 H1 HT 0.417 1.008 0 + 9970 WT1 3154 TIP3 H2 HT 0.417 1.008 0 + 9971 WT1 3155 TIP3 OH2 OT -0.834 15.9994 0 + 9972 WT1 3155 TIP3 H1 HT 0.417 1.008 0 + 9973 WT1 3155 TIP3 H2 HT 0.417 1.008 0 + 9974 WT1 3156 TIP3 OH2 OT -0.834 15.9994 0 + 9975 WT1 3156 TIP3 H1 HT 0.417 1.008 0 + 9976 WT1 3156 TIP3 H2 HT 0.417 1.008 0 + 9977 WT1 3157 TIP3 OH2 OT -0.834 15.9994 0 + 9978 WT1 3157 TIP3 H1 HT 0.417 1.008 0 + 9979 WT1 3157 TIP3 H2 HT 0.417 1.008 0 + 9980 WT1 3158 TIP3 OH2 OT -0.834 15.9994 0 + 9981 WT1 3158 TIP3 H1 HT 0.417 1.008 0 + 9982 WT1 3158 TIP3 H2 HT 0.417 1.008 0 + 9983 WT1 3159 TIP3 OH2 OT -0.834 15.9994 0 + 9984 WT1 3159 TIP3 H1 HT 0.417 1.008 0 + 9985 WT1 3159 TIP3 H2 HT 0.417 1.008 0 + 9986 WT1 3160 TIP3 OH2 OT -0.834 15.9994 0 + 9987 WT1 3160 TIP3 H1 HT 0.417 1.008 0 + 9988 WT1 3160 TIP3 H2 HT 0.417 1.008 0 + 9989 WT1 3161 TIP3 OH2 OT -0.834 15.9994 0 + 9990 WT1 3161 TIP3 H1 HT 0.417 1.008 0 + 9991 WT1 3161 TIP3 H2 HT 0.417 1.008 0 + 9992 WT1 3163 TIP3 OH2 OT -0.834 15.9994 0 + 9993 WT1 3163 TIP3 H1 HT 0.417 1.008 0 + 9994 WT1 3163 TIP3 H2 HT 0.417 1.008 0 + 9995 WT1 3164 TIP3 OH2 OT -0.834 15.9994 0 + 9996 WT1 3164 TIP3 H1 HT 0.417 1.008 0 + 9997 WT1 3164 TIP3 H2 HT 0.417 1.008 0 + 9998 WT1 3165 TIP3 OH2 OT -0.834 15.9994 0 + 9999 WT1 3165 TIP3 H1 HT 0.417 1.008 0 + 10000 WT1 3165 TIP3 H2 HT 0.417 1.008 0 + 10001 WT1 3166 TIP3 OH2 OT -0.834 15.9994 0 + 10002 WT1 3166 TIP3 H1 HT 0.417 1.008 0 + 10003 WT1 3166 TIP3 H2 HT 0.417 1.008 0 + 10004 WT1 3167 TIP3 OH2 OT -0.834 15.9994 0 + 10005 WT1 3167 TIP3 H1 HT 0.417 1.008 0 + 10006 WT1 3167 TIP3 H2 HT 0.417 1.008 0 + 10007 WT1 3168 TIP3 OH2 OT -0.834 15.9994 0 + 10008 WT1 3168 TIP3 H1 HT 0.417 1.008 0 + 10009 WT1 3168 TIP3 H2 HT 0.417 1.008 0 + 10010 WT1 3169 TIP3 OH2 OT -0.834 15.9994 0 + 10011 WT1 3169 TIP3 H1 HT 0.417 1.008 0 + 10012 WT1 3169 TIP3 H2 HT 0.417 1.008 0 + 10013 WT1 3170 TIP3 OH2 OT -0.834 15.9994 0 + 10014 WT1 3170 TIP3 H1 HT 0.417 1.008 0 + 10015 WT1 3170 TIP3 H2 HT 0.417 1.008 0 + 10016 WT1 3171 TIP3 OH2 OT -0.834 15.9994 0 + 10017 WT1 3171 TIP3 H1 HT 0.417 1.008 0 + 10018 WT1 3171 TIP3 H2 HT 0.417 1.008 0 + 10019 WT1 3172 TIP3 OH2 OT -0.834 15.9994 0 + 10020 WT1 3172 TIP3 H1 HT 0.417 1.008 0 + 10021 WT1 3172 TIP3 H2 HT 0.417 1.008 0 + 10022 WT1 3173 TIP3 OH2 OT -0.834 15.9994 0 + 10023 WT1 3173 TIP3 H1 HT 0.417 1.008 0 + 10024 WT1 3173 TIP3 H2 HT 0.417 1.008 0 + 10025 WT1 3174 TIP3 OH2 OT -0.834 15.9994 0 + 10026 WT1 3174 TIP3 H1 HT 0.417 1.008 0 + 10027 WT1 3174 TIP3 H2 HT 0.417 1.008 0 + 10028 WT1 3175 TIP3 OH2 OT -0.834 15.9994 0 + 10029 WT1 3175 TIP3 H1 HT 0.417 1.008 0 + 10030 WT1 3175 TIP3 H2 HT 0.417 1.008 0 + 10031 WT1 3176 TIP3 OH2 OT -0.834 15.9994 0 + 10032 WT1 3176 TIP3 H1 HT 0.417 1.008 0 + 10033 WT1 3176 TIP3 H2 HT 0.417 1.008 0 + 10034 WT1 3177 TIP3 OH2 OT -0.834 15.9994 0 + 10035 WT1 3177 TIP3 H1 HT 0.417 1.008 0 + 10036 WT1 3177 TIP3 H2 HT 0.417 1.008 0 + 10037 WT1 3178 TIP3 OH2 OT -0.834 15.9994 0 + 10038 WT1 3178 TIP3 H1 HT 0.417 1.008 0 + 10039 WT1 3178 TIP3 H2 HT 0.417 1.008 0 + 10040 WT1 3179 TIP3 OH2 OT -0.834 15.9994 0 + 10041 WT1 3179 TIP3 H1 HT 0.417 1.008 0 + 10042 WT1 3179 TIP3 H2 HT 0.417 1.008 0 + 10043 WT1 3180 TIP3 OH2 OT -0.834 15.9994 0 + 10044 WT1 3180 TIP3 H1 HT 0.417 1.008 0 + 10045 WT1 3180 TIP3 H2 HT 0.417 1.008 0 + 10046 WT1 3181 TIP3 OH2 OT -0.834 15.9994 0 + 10047 WT1 3181 TIP3 H1 HT 0.417 1.008 0 + 10048 WT1 3181 TIP3 H2 HT 0.417 1.008 0 + 10049 WT1 3182 TIP3 OH2 OT -0.834 15.9994 0 + 10050 WT1 3182 TIP3 H1 HT 0.417 1.008 0 + 10051 WT1 3182 TIP3 H2 HT 0.417 1.008 0 + 10052 WT1 3183 TIP3 OH2 OT -0.834 15.9994 0 + 10053 WT1 3183 TIP3 H1 HT 0.417 1.008 0 + 10054 WT1 3183 TIP3 H2 HT 0.417 1.008 0 + 10055 WT1 3184 TIP3 OH2 OT -0.834 15.9994 0 + 10056 WT1 3184 TIP3 H1 HT 0.417 1.008 0 + 10057 WT1 3184 TIP3 H2 HT 0.417 1.008 0 + 10058 WT1 3185 TIP3 OH2 OT -0.834 15.9994 0 + 10059 WT1 3185 TIP3 H1 HT 0.417 1.008 0 + 10060 WT1 3185 TIP3 H2 HT 0.417 1.008 0 + 10061 WT1 3186 TIP3 OH2 OT -0.834 15.9994 0 + 10062 WT1 3186 TIP3 H1 HT 0.417 1.008 0 + 10063 WT1 3186 TIP3 H2 HT 0.417 1.008 0 + 10064 WT1 3188 TIP3 OH2 OT -0.834 15.9994 0 + 10065 WT1 3188 TIP3 H1 HT 0.417 1.008 0 + 10066 WT1 3188 TIP3 H2 HT 0.417 1.008 0 + 10067 WT1 3189 TIP3 OH2 OT -0.834 15.9994 0 + 10068 WT1 3189 TIP3 H1 HT 0.417 1.008 0 + 10069 WT1 3189 TIP3 H2 HT 0.417 1.008 0 + 10070 WT1 3190 TIP3 OH2 OT -0.834 15.9994 0 + 10071 WT1 3190 TIP3 H1 HT 0.417 1.008 0 + 10072 WT1 3190 TIP3 H2 HT 0.417 1.008 0 + 10073 WT1 3191 TIP3 OH2 OT -0.834 15.9994 0 + 10074 WT1 3191 TIP3 H1 HT 0.417 1.008 0 + 10075 WT1 3191 TIP3 H2 HT 0.417 1.008 0 + 10076 WT1 3192 TIP3 OH2 OT -0.834 15.9994 0 + 10077 WT1 3192 TIP3 H1 HT 0.417 1.008 0 + 10078 WT1 3192 TIP3 H2 HT 0.417 1.008 0 + 10079 WT1 3193 TIP3 OH2 OT -0.834 15.9994 0 + 10080 WT1 3193 TIP3 H1 HT 0.417 1.008 0 + 10081 WT1 3193 TIP3 H2 HT 0.417 1.008 0 + 10082 WT1 3194 TIP3 OH2 OT -0.834 15.9994 0 + 10083 WT1 3194 TIP3 H1 HT 0.417 1.008 0 + 10084 WT1 3194 TIP3 H2 HT 0.417 1.008 0 + 10085 WT1 3195 TIP3 OH2 OT -0.834 15.9994 0 + 10086 WT1 3195 TIP3 H1 HT 0.417 1.008 0 + 10087 WT1 3195 TIP3 H2 HT 0.417 1.008 0 + 10088 WT1 3196 TIP3 OH2 OT -0.834 15.9994 0 + 10089 WT1 3196 TIP3 H1 HT 0.417 1.008 0 + 10090 WT1 3196 TIP3 H2 HT 0.417 1.008 0 + 10091 WT1 3197 TIP3 OH2 OT -0.834 15.9994 0 + 10092 WT1 3197 TIP3 H1 HT 0.417 1.008 0 + 10093 WT1 3197 TIP3 H2 HT 0.417 1.008 0 + 10094 WT1 3198 TIP3 OH2 OT -0.834 15.9994 0 + 10095 WT1 3198 TIP3 H1 HT 0.417 1.008 0 + 10096 WT1 3198 TIP3 H2 HT 0.417 1.008 0 + 10097 WT1 3200 TIP3 OH2 OT -0.834 15.9994 0 + 10098 WT1 3200 TIP3 H1 HT 0.417 1.008 0 + 10099 WT1 3200 TIP3 H2 HT 0.417 1.008 0 + 10100 WT1 3201 TIP3 OH2 OT -0.834 15.9994 0 + 10101 WT1 3201 TIP3 H1 HT 0.417 1.008 0 + 10102 WT1 3201 TIP3 H2 HT 0.417 1.008 0 + 10103 WT1 3202 TIP3 OH2 OT -0.834 15.9994 0 + 10104 WT1 3202 TIP3 H1 HT 0.417 1.008 0 + 10105 WT1 3202 TIP3 H2 HT 0.417 1.008 0 + 10106 WT1 3203 TIP3 OH2 OT -0.834 15.9994 0 + 10107 WT1 3203 TIP3 H1 HT 0.417 1.008 0 + 10108 WT1 3203 TIP3 H2 HT 0.417 1.008 0 + 10109 WT1 3204 TIP3 OH2 OT -0.834 15.9994 0 + 10110 WT1 3204 TIP3 H1 HT 0.417 1.008 0 + 10111 WT1 3204 TIP3 H2 HT 0.417 1.008 0 + 10112 WT1 3205 TIP3 OH2 OT -0.834 15.9994 0 + 10113 WT1 3205 TIP3 H1 HT 0.417 1.008 0 + 10114 WT1 3205 TIP3 H2 HT 0.417 1.008 0 + 10115 WT1 3206 TIP3 OH2 OT -0.834 15.9994 0 + 10116 WT1 3206 TIP3 H1 HT 0.417 1.008 0 + 10117 WT1 3206 TIP3 H2 HT 0.417 1.008 0 + 10118 WT1 3207 TIP3 OH2 OT -0.834 15.9994 0 + 10119 WT1 3207 TIP3 H1 HT 0.417 1.008 0 + 10120 WT1 3207 TIP3 H2 HT 0.417 1.008 0 + 10121 WT1 3208 TIP3 OH2 OT -0.834 15.9994 0 + 10122 WT1 3208 TIP3 H1 HT 0.417 1.008 0 + 10123 WT1 3208 TIP3 H2 HT 0.417 1.008 0 + 10124 WT1 3209 TIP3 OH2 OT -0.834 15.9994 0 + 10125 WT1 3209 TIP3 H1 HT 0.417 1.008 0 + 10126 WT1 3209 TIP3 H2 HT 0.417 1.008 0 + 10127 WT1 3210 TIP3 OH2 OT -0.834 15.9994 0 + 10128 WT1 3210 TIP3 H1 HT 0.417 1.008 0 + 10129 WT1 3210 TIP3 H2 HT 0.417 1.008 0 + 10130 WT1 3211 TIP3 OH2 OT -0.834 15.9994 0 + 10131 WT1 3211 TIP3 H1 HT 0.417 1.008 0 + 10132 WT1 3211 TIP3 H2 HT 0.417 1.008 0 + 10133 WT1 3212 TIP3 OH2 OT -0.834 15.9994 0 + 10134 WT1 3212 TIP3 H1 HT 0.417 1.008 0 + 10135 WT1 3212 TIP3 H2 HT 0.417 1.008 0 + 10136 WT1 3213 TIP3 OH2 OT -0.834 15.9994 0 + 10137 WT1 3213 TIP3 H1 HT 0.417 1.008 0 + 10138 WT1 3213 TIP3 H2 HT 0.417 1.008 0 + 10139 WT1 3214 TIP3 OH2 OT -0.834 15.9994 0 + 10140 WT1 3214 TIP3 H1 HT 0.417 1.008 0 + 10141 WT1 3214 TIP3 H2 HT 0.417 1.008 0 + 10142 WT1 3215 TIP3 OH2 OT -0.834 15.9994 0 + 10143 WT1 3215 TIP3 H1 HT 0.417 1.008 0 + 10144 WT1 3215 TIP3 H2 HT 0.417 1.008 0 + 10145 WT1 3216 TIP3 OH2 OT -0.834 15.9994 0 + 10146 WT1 3216 TIP3 H1 HT 0.417 1.008 0 + 10147 WT1 3216 TIP3 H2 HT 0.417 1.008 0 + 10148 WT1 3217 TIP3 OH2 OT -0.834 15.9994 0 + 10149 WT1 3217 TIP3 H1 HT 0.417 1.008 0 + 10150 WT1 3217 TIP3 H2 HT 0.417 1.008 0 + 10151 WT1 3218 TIP3 OH2 OT -0.834 15.9994 0 + 10152 WT1 3218 TIP3 H1 HT 0.417 1.008 0 + 10153 WT1 3218 TIP3 H2 HT 0.417 1.008 0 + 10154 WT1 3219 TIP3 OH2 OT -0.834 15.9994 0 + 10155 WT1 3219 TIP3 H1 HT 0.417 1.008 0 + 10156 WT1 3219 TIP3 H2 HT 0.417 1.008 0 + 10157 WT1 3220 TIP3 OH2 OT -0.834 15.9994 0 + 10158 WT1 3220 TIP3 H1 HT 0.417 1.008 0 + 10159 WT1 3220 TIP3 H2 HT 0.417 1.008 0 + 10160 WT1 3221 TIP3 OH2 OT -0.834 15.9994 0 + 10161 WT1 3221 TIP3 H1 HT 0.417 1.008 0 + 10162 WT1 3221 TIP3 H2 HT 0.417 1.008 0 + 10163 WT1 3222 TIP3 OH2 OT -0.834 15.9994 0 + 10164 WT1 3222 TIP3 H1 HT 0.417 1.008 0 + 10165 WT1 3222 TIP3 H2 HT 0.417 1.008 0 + 10166 WT1 3223 TIP3 OH2 OT -0.834 15.9994 0 + 10167 WT1 3223 TIP3 H1 HT 0.417 1.008 0 + 10168 WT1 3223 TIP3 H2 HT 0.417 1.008 0 + 10169 WT1 3224 TIP3 OH2 OT -0.834 15.9994 0 + 10170 WT1 3224 TIP3 H1 HT 0.417 1.008 0 + 10171 WT1 3224 TIP3 H2 HT 0.417 1.008 0 + 10172 WT1 3225 TIP3 OH2 OT -0.834 15.9994 0 + 10173 WT1 3225 TIP3 H1 HT 0.417 1.008 0 + 10174 WT1 3225 TIP3 H2 HT 0.417 1.008 0 + 10175 WT1 3226 TIP3 OH2 OT -0.834 15.9994 0 + 10176 WT1 3226 TIP3 H1 HT 0.417 1.008 0 + 10177 WT1 3226 TIP3 H2 HT 0.417 1.008 0 + 10178 WT1 3227 TIP3 OH2 OT -0.834 15.9994 0 + 10179 WT1 3227 TIP3 H1 HT 0.417 1.008 0 + 10180 WT1 3227 TIP3 H2 HT 0.417 1.008 0 + 10181 WT1 3228 TIP3 OH2 OT -0.834 15.9994 0 + 10182 WT1 3228 TIP3 H1 HT 0.417 1.008 0 + 10183 WT1 3228 TIP3 H2 HT 0.417 1.008 0 + 10184 WT1 3229 TIP3 OH2 OT -0.834 15.9994 0 + 10185 WT1 3229 TIP3 H1 HT 0.417 1.008 0 + 10186 WT1 3229 TIP3 H2 HT 0.417 1.008 0 + 10187 WT1 3230 TIP3 OH2 OT -0.834 15.9994 0 + 10188 WT1 3230 TIP3 H1 HT 0.417 1.008 0 + 10189 WT1 3230 TIP3 H2 HT 0.417 1.008 0 + 10190 WT1 3231 TIP3 OH2 OT -0.834 15.9994 0 + 10191 WT1 3231 TIP3 H1 HT 0.417 1.008 0 + 10192 WT1 3231 TIP3 H2 HT 0.417 1.008 0 + 10193 WT1 3232 TIP3 OH2 OT -0.834 15.9994 0 + 10194 WT1 3232 TIP3 H1 HT 0.417 1.008 0 + 10195 WT1 3232 TIP3 H2 HT 0.417 1.008 0 + 10196 WT1 3233 TIP3 OH2 OT -0.834 15.9994 0 + 10197 WT1 3233 TIP3 H1 HT 0.417 1.008 0 + 10198 WT1 3233 TIP3 H2 HT 0.417 1.008 0 + 10199 WT1 3234 TIP3 OH2 OT -0.834 15.9994 0 + 10200 WT1 3234 TIP3 H1 HT 0.417 1.008 0 + 10201 WT1 3234 TIP3 H2 HT 0.417 1.008 0 + 10202 WT1 3235 TIP3 OH2 OT -0.834 15.9994 0 + 10203 WT1 3235 TIP3 H1 HT 0.417 1.008 0 + 10204 WT1 3235 TIP3 H2 HT 0.417 1.008 0 + 10205 WT1 3236 TIP3 OH2 OT -0.834 15.9994 0 + 10206 WT1 3236 TIP3 H1 HT 0.417 1.008 0 + 10207 WT1 3236 TIP3 H2 HT 0.417 1.008 0 + 10208 WT1 3237 TIP3 OH2 OT -0.834 15.9994 0 + 10209 WT1 3237 TIP3 H1 HT 0.417 1.008 0 + 10210 WT1 3237 TIP3 H2 HT 0.417 1.008 0 + 10211 WT1 3238 TIP3 OH2 OT -0.834 15.9994 0 + 10212 WT1 3238 TIP3 H1 HT 0.417 1.008 0 + 10213 WT1 3238 TIP3 H2 HT 0.417 1.008 0 + 10214 WT1 3239 TIP3 OH2 OT -0.834 15.9994 0 + 10215 WT1 3239 TIP3 H1 HT 0.417 1.008 0 + 10216 WT1 3239 TIP3 H2 HT 0.417 1.008 0 + 10217 WT1 3240 TIP3 OH2 OT -0.834 15.9994 0 + 10218 WT1 3240 TIP3 H1 HT 0.417 1.008 0 + 10219 WT1 3240 TIP3 H2 HT 0.417 1.008 0 + 10220 WT1 3241 TIP3 OH2 OT -0.834 15.9994 0 + 10221 WT1 3241 TIP3 H1 HT 0.417 1.008 0 + 10222 WT1 3241 TIP3 H2 HT 0.417 1.008 0 + 10223 WT1 3242 TIP3 OH2 OT -0.834 15.9994 0 + 10224 WT1 3242 TIP3 H1 HT 0.417 1.008 0 + 10225 WT1 3242 TIP3 H2 HT 0.417 1.008 0 + 10226 WT1 3243 TIP3 OH2 OT -0.834 15.9994 0 + 10227 WT1 3243 TIP3 H1 HT 0.417 1.008 0 + 10228 WT1 3243 TIP3 H2 HT 0.417 1.008 0 + 10229 WT1 3244 TIP3 OH2 OT -0.834 15.9994 0 + 10230 WT1 3244 TIP3 H1 HT 0.417 1.008 0 + 10231 WT1 3244 TIP3 H2 HT 0.417 1.008 0 + 10232 WT1 3245 TIP3 OH2 OT -0.834 15.9994 0 + 10233 WT1 3245 TIP3 H1 HT 0.417 1.008 0 + 10234 WT1 3245 TIP3 H2 HT 0.417 1.008 0 + 10235 WT1 3246 TIP3 OH2 OT -0.834 15.9994 0 + 10236 WT1 3246 TIP3 H1 HT 0.417 1.008 0 + 10237 WT1 3246 TIP3 H2 HT 0.417 1.008 0 + 10238 WT1 3247 TIP3 OH2 OT -0.834 15.9994 0 + 10239 WT1 3247 TIP3 H1 HT 0.417 1.008 0 + 10240 WT1 3247 TIP3 H2 HT 0.417 1.008 0 + 10241 WT1 3248 TIP3 OH2 OT -0.834 15.9994 0 + 10242 WT1 3248 TIP3 H1 HT 0.417 1.008 0 + 10243 WT1 3248 TIP3 H2 HT 0.417 1.008 0 + 10244 WT1 3249 TIP3 OH2 OT -0.834 15.9994 0 + 10245 WT1 3249 TIP3 H1 HT 0.417 1.008 0 + 10246 WT1 3249 TIP3 H2 HT 0.417 1.008 0 + 10247 WT1 3250 TIP3 OH2 OT -0.834 15.9994 0 + 10248 WT1 3250 TIP3 H1 HT 0.417 1.008 0 + 10249 WT1 3250 TIP3 H2 HT 0.417 1.008 0 + 10250 WT1 3251 TIP3 OH2 OT -0.834 15.9994 0 + 10251 WT1 3251 TIP3 H1 HT 0.417 1.008 0 + 10252 WT1 3251 TIP3 H2 HT 0.417 1.008 0 + 10253 WT1 3252 TIP3 OH2 OT -0.834 15.9994 0 + 10254 WT1 3252 TIP3 H1 HT 0.417 1.008 0 + 10255 WT1 3252 TIP3 H2 HT 0.417 1.008 0 + 10256 WT1 3253 TIP3 OH2 OT -0.834 15.9994 0 + 10257 WT1 3253 TIP3 H1 HT 0.417 1.008 0 + 10258 WT1 3253 TIP3 H2 HT 0.417 1.008 0 + 10259 WT1 3254 TIP3 OH2 OT -0.834 15.9994 0 + 10260 WT1 3254 TIP3 H1 HT 0.417 1.008 0 + 10261 WT1 3254 TIP3 H2 HT 0.417 1.008 0 + 10262 WT1 3255 TIP3 OH2 OT -0.834 15.9994 0 + 10263 WT1 3255 TIP3 H1 HT 0.417 1.008 0 + 10264 WT1 3255 TIP3 H2 HT 0.417 1.008 0 + 10265 WT1 3256 TIP3 OH2 OT -0.834 15.9994 0 + 10266 WT1 3256 TIP3 H1 HT 0.417 1.008 0 + 10267 WT1 3256 TIP3 H2 HT 0.417 1.008 0 + 10268 WT1 3257 TIP3 OH2 OT -0.834 15.9994 0 + 10269 WT1 3257 TIP3 H1 HT 0.417 1.008 0 + 10270 WT1 3257 TIP3 H2 HT 0.417 1.008 0 + 10271 WT1 3258 TIP3 OH2 OT -0.834 15.9994 0 + 10272 WT1 3258 TIP3 H1 HT 0.417 1.008 0 + 10273 WT1 3258 TIP3 H2 HT 0.417 1.008 0 + 10274 WT1 3259 TIP3 OH2 OT -0.834 15.9994 0 + 10275 WT1 3259 TIP3 H1 HT 0.417 1.008 0 + 10276 WT1 3259 TIP3 H2 HT 0.417 1.008 0 + 10277 WT1 3260 TIP3 OH2 OT -0.834 15.9994 0 + 10278 WT1 3260 TIP3 H1 HT 0.417 1.008 0 + 10279 WT1 3260 TIP3 H2 HT 0.417 1.008 0 + 10280 WT1 3261 TIP3 OH2 OT -0.834 15.9994 0 + 10281 WT1 3261 TIP3 H1 HT 0.417 1.008 0 + 10282 WT1 3261 TIP3 H2 HT 0.417 1.008 0 + 10283 WT1 3262 TIP3 OH2 OT -0.834 15.9994 0 + 10284 WT1 3262 TIP3 H1 HT 0.417 1.008 0 + 10285 WT1 3262 TIP3 H2 HT 0.417 1.008 0 + 10286 WT1 3263 TIP3 OH2 OT -0.834 15.9994 0 + 10287 WT1 3263 TIP3 H1 HT 0.417 1.008 0 + 10288 WT1 3263 TIP3 H2 HT 0.417 1.008 0 + 10289 WT1 3264 TIP3 OH2 OT -0.834 15.9994 0 + 10290 WT1 3264 TIP3 H1 HT 0.417 1.008 0 + 10291 WT1 3264 TIP3 H2 HT 0.417 1.008 0 + 10292 WT1 3266 TIP3 OH2 OT -0.834 15.9994 0 + 10293 WT1 3266 TIP3 H1 HT 0.417 1.008 0 + 10294 WT1 3266 TIP3 H2 HT 0.417 1.008 0 + 10295 WT1 3268 TIP3 OH2 OT -0.834 15.9994 0 + 10296 WT1 3268 TIP3 H1 HT 0.417 1.008 0 + 10297 WT1 3268 TIP3 H2 HT 0.417 1.008 0 + 10298 WT1 3269 TIP3 OH2 OT -0.834 15.9994 0 + 10299 WT1 3269 TIP3 H1 HT 0.417 1.008 0 + 10300 WT1 3269 TIP3 H2 HT 0.417 1.008 0 + 10301 WT1 3270 TIP3 OH2 OT -0.834 15.9994 0 + 10302 WT1 3270 TIP3 H1 HT 0.417 1.008 0 + 10303 WT1 3270 TIP3 H2 HT 0.417 1.008 0 + 10304 WT1 3271 TIP3 OH2 OT -0.834 15.9994 0 + 10305 WT1 3271 TIP3 H1 HT 0.417 1.008 0 + 10306 WT1 3271 TIP3 H2 HT 0.417 1.008 0 + 10307 WT1 3272 TIP3 OH2 OT -0.834 15.9994 0 + 10308 WT1 3272 TIP3 H1 HT 0.417 1.008 0 + 10309 WT1 3272 TIP3 H2 HT 0.417 1.008 0 + 10310 WT1 3274 TIP3 OH2 OT -0.834 15.9994 0 + 10311 WT1 3274 TIP3 H1 HT 0.417 1.008 0 + 10312 WT1 3274 TIP3 H2 HT 0.417 1.008 0 + 10313 WT1 3276 TIP3 OH2 OT -0.834 15.9994 0 + 10314 WT1 3276 TIP3 H1 HT 0.417 1.008 0 + 10315 WT1 3276 TIP3 H2 HT 0.417 1.008 0 + 10316 WT1 3277 TIP3 OH2 OT -0.834 15.9994 0 + 10317 WT1 3277 TIP3 H1 HT 0.417 1.008 0 + 10318 WT1 3277 TIP3 H2 HT 0.417 1.008 0 + 10319 WT1 3278 TIP3 OH2 OT -0.834 15.9994 0 + 10320 WT1 3278 TIP3 H1 HT 0.417 1.008 0 + 10321 WT1 3278 TIP3 H2 HT 0.417 1.008 0 + 10322 WT1 3279 TIP3 OH2 OT -0.834 15.9994 0 + 10323 WT1 3279 TIP3 H1 HT 0.417 1.008 0 + 10324 WT1 3279 TIP3 H2 HT 0.417 1.008 0 + 10325 WT1 3280 TIP3 OH2 OT -0.834 15.9994 0 + 10326 WT1 3280 TIP3 H1 HT 0.417 1.008 0 + 10327 WT1 3280 TIP3 H2 HT 0.417 1.008 0 + 10328 WT1 3281 TIP3 OH2 OT -0.834 15.9994 0 + 10329 WT1 3281 TIP3 H1 HT 0.417 1.008 0 + 10330 WT1 3281 TIP3 H2 HT 0.417 1.008 0 + 10331 WT1 3282 TIP3 OH2 OT -0.834 15.9994 0 + 10332 WT1 3282 TIP3 H1 HT 0.417 1.008 0 + 10333 WT1 3282 TIP3 H2 HT 0.417 1.008 0 + 10334 WT1 3283 TIP3 OH2 OT -0.834 15.9994 0 + 10335 WT1 3283 TIP3 H1 HT 0.417 1.008 0 + 10336 WT1 3283 TIP3 H2 HT 0.417 1.008 0 + 10337 WT1 3284 TIP3 OH2 OT -0.834 15.9994 0 + 10338 WT1 3284 TIP3 H1 HT 0.417 1.008 0 + 10339 WT1 3284 TIP3 H2 HT 0.417 1.008 0 + 10340 WT1 3286 TIP3 OH2 OT -0.834 15.9994 0 + 10341 WT1 3286 TIP3 H1 HT 0.417 1.008 0 + 10342 WT1 3286 TIP3 H2 HT 0.417 1.008 0 + 10343 WT1 3287 TIP3 OH2 OT -0.834 15.9994 0 + 10344 WT1 3287 TIP3 H1 HT 0.417 1.008 0 + 10345 WT1 3287 TIP3 H2 HT 0.417 1.008 0 + 10346 WT1 3288 TIP3 OH2 OT -0.834 15.9994 0 + 10347 WT1 3288 TIP3 H1 HT 0.417 1.008 0 + 10348 WT1 3288 TIP3 H2 HT 0.417 1.008 0 + 10349 WT1 3289 TIP3 OH2 OT -0.834 15.9994 0 + 10350 WT1 3289 TIP3 H1 HT 0.417 1.008 0 + 10351 WT1 3289 TIP3 H2 HT 0.417 1.008 0 + 10352 WT1 3291 TIP3 OH2 OT -0.834 15.9994 0 + 10353 WT1 3291 TIP3 H1 HT 0.417 1.008 0 + 10354 WT1 3291 TIP3 H2 HT 0.417 1.008 0 + 10355 WT1 3292 TIP3 OH2 OT -0.834 15.9994 0 + 10356 WT1 3292 TIP3 H1 HT 0.417 1.008 0 + 10357 WT1 3292 TIP3 H2 HT 0.417 1.008 0 + 10358 WT1 3293 TIP3 OH2 OT -0.834 15.9994 0 + 10359 WT1 3293 TIP3 H1 HT 0.417 1.008 0 + 10360 WT1 3293 TIP3 H2 HT 0.417 1.008 0 + 10361 WT1 3294 TIP3 OH2 OT -0.834 15.9994 0 + 10362 WT1 3294 TIP3 H1 HT 0.417 1.008 0 + 10363 WT1 3294 TIP3 H2 HT 0.417 1.008 0 + 10364 WT1 3295 TIP3 OH2 OT -0.834 15.9994 0 + 10365 WT1 3295 TIP3 H1 HT 0.417 1.008 0 + 10366 WT1 3295 TIP3 H2 HT 0.417 1.008 0 + 10367 WT1 3296 TIP3 OH2 OT -0.834 15.9994 0 + 10368 WT1 3296 TIP3 H1 HT 0.417 1.008 0 + 10369 WT1 3296 TIP3 H2 HT 0.417 1.008 0 + 10370 WT1 3297 TIP3 OH2 OT -0.834 15.9994 0 + 10371 WT1 3297 TIP3 H1 HT 0.417 1.008 0 + 10372 WT1 3297 TIP3 H2 HT 0.417 1.008 0 + 10373 WT1 3298 TIP3 OH2 OT -0.834 15.9994 0 + 10374 WT1 3298 TIP3 H1 HT 0.417 1.008 0 + 10375 WT1 3298 TIP3 H2 HT 0.417 1.008 0 + 10376 WT1 3299 TIP3 OH2 OT -0.834 15.9994 0 + 10377 WT1 3299 TIP3 H1 HT 0.417 1.008 0 + 10378 WT1 3299 TIP3 H2 HT 0.417 1.008 0 + 10379 WT1 3300 TIP3 OH2 OT -0.834 15.9994 0 + 10380 WT1 3300 TIP3 H1 HT 0.417 1.008 0 + 10381 WT1 3300 TIP3 H2 HT 0.417 1.008 0 + 10382 WT1 3301 TIP3 OH2 OT -0.834 15.9994 0 + 10383 WT1 3301 TIP3 H1 HT 0.417 1.008 0 + 10384 WT1 3301 TIP3 H2 HT 0.417 1.008 0 + 10385 WT1 3302 TIP3 OH2 OT -0.834 15.9994 0 + 10386 WT1 3302 TIP3 H1 HT 0.417 1.008 0 + 10387 WT1 3302 TIP3 H2 HT 0.417 1.008 0 + 10388 WT1 3303 TIP3 OH2 OT -0.834 15.9994 0 + 10389 WT1 3303 TIP3 H1 HT 0.417 1.008 0 + 10390 WT1 3303 TIP3 H2 HT 0.417 1.008 0 + 10391 WT1 3304 TIP3 OH2 OT -0.834 15.9994 0 + 10392 WT1 3304 TIP3 H1 HT 0.417 1.008 0 + 10393 WT1 3304 TIP3 H2 HT 0.417 1.008 0 + 10394 WT1 3305 TIP3 OH2 OT -0.834 15.9994 0 + 10395 WT1 3305 TIP3 H1 HT 0.417 1.008 0 + 10396 WT1 3305 TIP3 H2 HT 0.417 1.008 0 + 10397 WT1 3306 TIP3 OH2 OT -0.834 15.9994 0 + 10398 WT1 3306 TIP3 H1 HT 0.417 1.008 0 + 10399 WT1 3306 TIP3 H2 HT 0.417 1.008 0 + 10400 WT1 3307 TIP3 OH2 OT -0.834 15.9994 0 + 10401 WT1 3307 TIP3 H1 HT 0.417 1.008 0 + 10402 WT1 3307 TIP3 H2 HT 0.417 1.008 0 + 10403 WT1 3308 TIP3 OH2 OT -0.834 15.9994 0 + 10404 WT1 3308 TIP3 H1 HT 0.417 1.008 0 + 10405 WT1 3308 TIP3 H2 HT 0.417 1.008 0 + 10406 WT1 3309 TIP3 OH2 OT -0.834 15.9994 0 + 10407 WT1 3309 TIP3 H1 HT 0.417 1.008 0 + 10408 WT1 3309 TIP3 H2 HT 0.417 1.008 0 + 10409 WT1 3310 TIP3 OH2 OT -0.834 15.9994 0 + 10410 WT1 3310 TIP3 H1 HT 0.417 1.008 0 + 10411 WT1 3310 TIP3 H2 HT 0.417 1.008 0 + 10412 WT1 3311 TIP3 OH2 OT -0.834 15.9994 0 + 10413 WT1 3311 TIP3 H1 HT 0.417 1.008 0 + 10414 WT1 3311 TIP3 H2 HT 0.417 1.008 0 + 10415 WT1 3312 TIP3 OH2 OT -0.834 15.9994 0 + 10416 WT1 3312 TIP3 H1 HT 0.417 1.008 0 + 10417 WT1 3312 TIP3 H2 HT 0.417 1.008 0 + 10418 WT1 3313 TIP3 OH2 OT -0.834 15.9994 0 + 10419 WT1 3313 TIP3 H1 HT 0.417 1.008 0 + 10420 WT1 3313 TIP3 H2 HT 0.417 1.008 0 + 10421 WT1 3315 TIP3 OH2 OT -0.834 15.9994 0 + 10422 WT1 3315 TIP3 H1 HT 0.417 1.008 0 + 10423 WT1 3315 TIP3 H2 HT 0.417 1.008 0 + 10424 WT1 3316 TIP3 OH2 OT -0.834 15.9994 0 + 10425 WT1 3316 TIP3 H1 HT 0.417 1.008 0 + 10426 WT1 3316 TIP3 H2 HT 0.417 1.008 0 + 10427 WT1 3317 TIP3 OH2 OT -0.834 15.9994 0 + 10428 WT1 3317 TIP3 H1 HT 0.417 1.008 0 + 10429 WT1 3317 TIP3 H2 HT 0.417 1.008 0 + 10430 WT1 3318 TIP3 OH2 OT -0.834 15.9994 0 + 10431 WT1 3318 TIP3 H1 HT 0.417 1.008 0 + 10432 WT1 3318 TIP3 H2 HT 0.417 1.008 0 + 10433 WT1 3319 TIP3 OH2 OT -0.834 15.9994 0 + 10434 WT1 3319 TIP3 H1 HT 0.417 1.008 0 + 10435 WT1 3319 TIP3 H2 HT 0.417 1.008 0 + 10436 WT1 3320 TIP3 OH2 OT -0.834 15.9994 0 + 10437 WT1 3320 TIP3 H1 HT 0.417 1.008 0 + 10438 WT1 3320 TIP3 H2 HT 0.417 1.008 0 + 10439 WT1 3321 TIP3 OH2 OT -0.834 15.9994 0 + 10440 WT1 3321 TIP3 H1 HT 0.417 1.008 0 + 10441 WT1 3321 TIP3 H2 HT 0.417 1.008 0 + 10442 WT1 3322 TIP3 OH2 OT -0.834 15.9994 0 + 10443 WT1 3322 TIP3 H1 HT 0.417 1.008 0 + 10444 WT1 3322 TIP3 H2 HT 0.417 1.008 0 + 10445 WT1 3323 TIP3 OH2 OT -0.834 15.9994 0 + 10446 WT1 3323 TIP3 H1 HT 0.417 1.008 0 + 10447 WT1 3323 TIP3 H2 HT 0.417 1.008 0 + 10448 WT1 3324 TIP3 OH2 OT -0.834 15.9994 0 + 10449 WT1 3324 TIP3 H1 HT 0.417 1.008 0 + 10450 WT1 3324 TIP3 H2 HT 0.417 1.008 0 + 10451 WT1 3326 TIP3 OH2 OT -0.834 15.9994 0 + 10452 WT1 3326 TIP3 H1 HT 0.417 1.008 0 + 10453 WT1 3326 TIP3 H2 HT 0.417 1.008 0 + 10454 WT1 3327 TIP3 OH2 OT -0.834 15.9994 0 + 10455 WT1 3327 TIP3 H1 HT 0.417 1.008 0 + 10456 WT1 3327 TIP3 H2 HT 0.417 1.008 0 + 10457 WT1 3329 TIP3 OH2 OT -0.834 15.9994 0 + 10458 WT1 3329 TIP3 H1 HT 0.417 1.008 0 + 10459 WT1 3329 TIP3 H2 HT 0.417 1.008 0 + 10460 WT1 3331 TIP3 OH2 OT -0.834 15.9994 0 + 10461 WT1 3331 TIP3 H1 HT 0.417 1.008 0 + 10462 WT1 3331 TIP3 H2 HT 0.417 1.008 0 + 10463 WT1 3332 TIP3 OH2 OT -0.834 15.9994 0 + 10464 WT1 3332 TIP3 H1 HT 0.417 1.008 0 + 10465 WT1 3332 TIP3 H2 HT 0.417 1.008 0 + 10466 WT1 3333 TIP3 OH2 OT -0.834 15.9994 0 + 10467 WT1 3333 TIP3 H1 HT 0.417 1.008 0 + 10468 WT1 3333 TIP3 H2 HT 0.417 1.008 0 + 10469 WT1 3334 TIP3 OH2 OT -0.834 15.9994 0 + 10470 WT1 3334 TIP3 H1 HT 0.417 1.008 0 + 10471 WT1 3334 TIP3 H2 HT 0.417 1.008 0 + 10472 WT1 3335 TIP3 OH2 OT -0.834 15.9994 0 + 10473 WT1 3335 TIP3 H1 HT 0.417 1.008 0 + 10474 WT1 3335 TIP3 H2 HT 0.417 1.008 0 + 10475 WT1 3336 TIP3 OH2 OT -0.834 15.9994 0 + 10476 WT1 3336 TIP3 H1 HT 0.417 1.008 0 + 10477 WT1 3336 TIP3 H2 HT 0.417 1.008 0 + 10478 WT1 3337 TIP3 OH2 OT -0.834 15.9994 0 + 10479 WT1 3337 TIP3 H1 HT 0.417 1.008 0 + 10480 WT1 3337 TIP3 H2 HT 0.417 1.008 0 + 10481 WT1 3338 TIP3 OH2 OT -0.834 15.9994 0 + 10482 WT1 3338 TIP3 H1 HT 0.417 1.008 0 + 10483 WT1 3338 TIP3 H2 HT 0.417 1.008 0 + 10484 WT1 3339 TIP3 OH2 OT -0.834 15.9994 0 + 10485 WT1 3339 TIP3 H1 HT 0.417 1.008 0 + 10486 WT1 3339 TIP3 H2 HT 0.417 1.008 0 + 10487 WT1 3341 TIP3 OH2 OT -0.834 15.9994 0 + 10488 WT1 3341 TIP3 H1 HT 0.417 1.008 0 + 10489 WT1 3341 TIP3 H2 HT 0.417 1.008 0 + 10490 WT1 3342 TIP3 OH2 OT -0.834 15.9994 0 + 10491 WT1 3342 TIP3 H1 HT 0.417 1.008 0 + 10492 WT1 3342 TIP3 H2 HT 0.417 1.008 0 + 10493 WT1 3343 TIP3 OH2 OT -0.834 15.9994 0 + 10494 WT1 3343 TIP3 H1 HT 0.417 1.008 0 + 10495 WT1 3343 TIP3 H2 HT 0.417 1.008 0 + 10496 WT1 3344 TIP3 OH2 OT -0.834 15.9994 0 + 10497 WT1 3344 TIP3 H1 HT 0.417 1.008 0 + 10498 WT1 3344 TIP3 H2 HT 0.417 1.008 0 + 10499 WT1 3347 TIP3 OH2 OT -0.834 15.9994 0 + 10500 WT1 3347 TIP3 H1 HT 0.417 1.008 0 + 10501 WT1 3347 TIP3 H2 HT 0.417 1.008 0 + 10502 WT1 3348 TIP3 OH2 OT -0.834 15.9994 0 + 10503 WT1 3348 TIP3 H1 HT 0.417 1.008 0 + 10504 WT1 3348 TIP3 H2 HT 0.417 1.008 0 + 10505 WT1 3349 TIP3 OH2 OT -0.834 15.9994 0 + 10506 WT1 3349 TIP3 H1 HT 0.417 1.008 0 + 10507 WT1 3349 TIP3 H2 HT 0.417 1.008 0 + 10508 WT1 3350 TIP3 OH2 OT -0.834 15.9994 0 + 10509 WT1 3350 TIP3 H1 HT 0.417 1.008 0 + 10510 WT1 3350 TIP3 H2 HT 0.417 1.008 0 + 10511 WT1 3351 TIP3 OH2 OT -0.834 15.9994 0 + 10512 WT1 3351 TIP3 H1 HT 0.417 1.008 0 + 10513 WT1 3351 TIP3 H2 HT 0.417 1.008 0 + 10514 WT1 3352 TIP3 OH2 OT -0.834 15.9994 0 + 10515 WT1 3352 TIP3 H1 HT 0.417 1.008 0 + 10516 WT1 3352 TIP3 H2 HT 0.417 1.008 0 + 10517 WT1 3353 TIP3 OH2 OT -0.834 15.9994 0 + 10518 WT1 3353 TIP3 H1 HT 0.417 1.008 0 + 10519 WT1 3353 TIP3 H2 HT 0.417 1.008 0 + 10520 WT1 3354 TIP3 OH2 OT -0.834 15.9994 0 + 10521 WT1 3354 TIP3 H1 HT 0.417 1.008 0 + 10522 WT1 3354 TIP3 H2 HT 0.417 1.008 0 + 10523 WT1 3356 TIP3 OH2 OT -0.834 15.9994 0 + 10524 WT1 3356 TIP3 H1 HT 0.417 1.008 0 + 10525 WT1 3356 TIP3 H2 HT 0.417 1.008 0 + 10526 WT1 3357 TIP3 OH2 OT -0.834 15.9994 0 + 10527 WT1 3357 TIP3 H1 HT 0.417 1.008 0 + 10528 WT1 3357 TIP3 H2 HT 0.417 1.008 0 + 10529 WT1 3358 TIP3 OH2 OT -0.834 15.9994 0 + 10530 WT1 3358 TIP3 H1 HT 0.417 1.008 0 + 10531 WT1 3358 TIP3 H2 HT 0.417 1.008 0 + 10532 WT1 3359 TIP3 OH2 OT -0.834 15.9994 0 + 10533 WT1 3359 TIP3 H1 HT 0.417 1.008 0 + 10534 WT1 3359 TIP3 H2 HT 0.417 1.008 0 + 10535 WT1 3360 TIP3 OH2 OT -0.834 15.9994 0 + 10536 WT1 3360 TIP3 H1 HT 0.417 1.008 0 + 10537 WT1 3360 TIP3 H2 HT 0.417 1.008 0 + 10538 WT1 3361 TIP3 OH2 OT -0.834 15.9994 0 + 10539 WT1 3361 TIP3 H1 HT 0.417 1.008 0 + 10540 WT1 3361 TIP3 H2 HT 0.417 1.008 0 + 10541 WT1 3362 TIP3 OH2 OT -0.834 15.9994 0 + 10542 WT1 3362 TIP3 H1 HT 0.417 1.008 0 + 10543 WT1 3362 TIP3 H2 HT 0.417 1.008 0 + 10544 WT1 3363 TIP3 OH2 OT -0.834 15.9994 0 + 10545 WT1 3363 TIP3 H1 HT 0.417 1.008 0 + 10546 WT1 3363 TIP3 H2 HT 0.417 1.008 0 + 10547 WT1 3364 TIP3 OH2 OT -0.834 15.9994 0 + 10548 WT1 3364 TIP3 H1 HT 0.417 1.008 0 + 10549 WT1 3364 TIP3 H2 HT 0.417 1.008 0 + 10550 WT1 3365 TIP3 OH2 OT -0.834 15.9994 0 + 10551 WT1 3365 TIP3 H1 HT 0.417 1.008 0 + 10552 WT1 3365 TIP3 H2 HT 0.417 1.008 0 + 10553 WT1 3366 TIP3 OH2 OT -0.834 15.9994 0 + 10554 WT1 3366 TIP3 H1 HT 0.417 1.008 0 + 10555 WT1 3366 TIP3 H2 HT 0.417 1.008 0 + 10556 WT1 3367 TIP3 OH2 OT -0.834 15.9994 0 + 10557 WT1 3367 TIP3 H1 HT 0.417 1.008 0 + 10558 WT1 3367 TIP3 H2 HT 0.417 1.008 0 + 10559 WT1 3368 TIP3 OH2 OT -0.834 15.9994 0 + 10560 WT1 3368 TIP3 H1 HT 0.417 1.008 0 + 10561 WT1 3368 TIP3 H2 HT 0.417 1.008 0 + 10562 WT1 3369 TIP3 OH2 OT -0.834 15.9994 0 + 10563 WT1 3369 TIP3 H1 HT 0.417 1.008 0 + 10564 WT1 3369 TIP3 H2 HT 0.417 1.008 0 + 10565 WT1 3370 TIP3 OH2 OT -0.834 15.9994 0 + 10566 WT1 3370 TIP3 H1 HT 0.417 1.008 0 + 10567 WT1 3370 TIP3 H2 HT 0.417 1.008 0 + 10568 WT1 3371 TIP3 OH2 OT -0.834 15.9994 0 + 10569 WT1 3371 TIP3 H1 HT 0.417 1.008 0 + 10570 WT1 3371 TIP3 H2 HT 0.417 1.008 0 + 10571 WT1 3372 TIP3 OH2 OT -0.834 15.9994 0 + 10572 WT1 3372 TIP3 H1 HT 0.417 1.008 0 + 10573 WT1 3372 TIP3 H2 HT 0.417 1.008 0 + 10574 WT1 3373 TIP3 OH2 OT -0.834 15.9994 0 + 10575 WT1 3373 TIP3 H1 HT 0.417 1.008 0 + 10576 WT1 3373 TIP3 H2 HT 0.417 1.008 0 + 10577 WT1 3374 TIP3 OH2 OT -0.834 15.9994 0 + 10578 WT1 3374 TIP3 H1 HT 0.417 1.008 0 + 10579 WT1 3374 TIP3 H2 HT 0.417 1.008 0 + 10580 WT1 3376 TIP3 OH2 OT -0.834 15.9994 0 + 10581 WT1 3376 TIP3 H1 HT 0.417 1.008 0 + 10582 WT1 3376 TIP3 H2 HT 0.417 1.008 0 + 10583 WT1 3377 TIP3 OH2 OT -0.834 15.9994 0 + 10584 WT1 3377 TIP3 H1 HT 0.417 1.008 0 + 10585 WT1 3377 TIP3 H2 HT 0.417 1.008 0 + 10586 WT1 3378 TIP3 OH2 OT -0.834 15.9994 0 + 10587 WT1 3378 TIP3 H1 HT 0.417 1.008 0 + 10588 WT1 3378 TIP3 H2 HT 0.417 1.008 0 + 10589 WT1 3379 TIP3 OH2 OT -0.834 15.9994 0 + 10590 WT1 3379 TIP3 H1 HT 0.417 1.008 0 + 10591 WT1 3379 TIP3 H2 HT 0.417 1.008 0 + 10592 WT1 3380 TIP3 OH2 OT -0.834 15.9994 0 + 10593 WT1 3380 TIP3 H1 HT 0.417 1.008 0 + 10594 WT1 3380 TIP3 H2 HT 0.417 1.008 0 + 10595 WT1 3381 TIP3 OH2 OT -0.834 15.9994 0 + 10596 WT1 3381 TIP3 H1 HT 0.417 1.008 0 + 10597 WT1 3381 TIP3 H2 HT 0.417 1.008 0 + 10598 WT1 3382 TIP3 OH2 OT -0.834 15.9994 0 + 10599 WT1 3382 TIP3 H1 HT 0.417 1.008 0 + 10600 WT1 3382 TIP3 H2 HT 0.417 1.008 0 + 10601 WT1 3383 TIP3 OH2 OT -0.834 15.9994 0 + 10602 WT1 3383 TIP3 H1 HT 0.417 1.008 0 + 10603 WT1 3383 TIP3 H2 HT 0.417 1.008 0 + 10604 WT1 3384 TIP3 OH2 OT -0.834 15.9994 0 + 10605 WT1 3384 TIP3 H1 HT 0.417 1.008 0 + 10606 WT1 3384 TIP3 H2 HT 0.417 1.008 0 + 10607 WT1 3385 TIP3 OH2 OT -0.834 15.9994 0 + 10608 WT1 3385 TIP3 H1 HT 0.417 1.008 0 + 10609 WT1 3385 TIP3 H2 HT 0.417 1.008 0 + 10610 WT1 3386 TIP3 OH2 OT -0.834 15.9994 0 + 10611 WT1 3386 TIP3 H1 HT 0.417 1.008 0 + 10612 WT1 3386 TIP3 H2 HT 0.417 1.008 0 + 10613 WT1 3387 TIP3 OH2 OT -0.834 15.9994 0 + 10614 WT1 3387 TIP3 H1 HT 0.417 1.008 0 + 10615 WT1 3387 TIP3 H2 HT 0.417 1.008 0 + 10616 WT1 3388 TIP3 OH2 OT -0.834 15.9994 0 + 10617 WT1 3388 TIP3 H1 HT 0.417 1.008 0 + 10618 WT1 3388 TIP3 H2 HT 0.417 1.008 0 + 10619 WT1 3389 TIP3 OH2 OT -0.834 15.9994 0 + 10620 WT1 3389 TIP3 H1 HT 0.417 1.008 0 + 10621 WT1 3389 TIP3 H2 HT 0.417 1.008 0 + 10622 WT1 3391 TIP3 OH2 OT -0.834 15.9994 0 + 10623 WT1 3391 TIP3 H1 HT 0.417 1.008 0 + 10624 WT1 3391 TIP3 H2 HT 0.417 1.008 0 + 10625 WT1 3392 TIP3 OH2 OT -0.834 15.9994 0 + 10626 WT1 3392 TIP3 H1 HT 0.417 1.008 0 + 10627 WT1 3392 TIP3 H2 HT 0.417 1.008 0 + 10628 WT1 3393 TIP3 OH2 OT -0.834 15.9994 0 + 10629 WT1 3393 TIP3 H1 HT 0.417 1.008 0 + 10630 WT1 3393 TIP3 H2 HT 0.417 1.008 0 + 10631 WT1 3394 TIP3 OH2 OT -0.834 15.9994 0 + 10632 WT1 3394 TIP3 H1 HT 0.417 1.008 0 + 10633 WT1 3394 TIP3 H2 HT 0.417 1.008 0 + 10634 WT1 3395 TIP3 OH2 OT -0.834 15.9994 0 + 10635 WT1 3395 TIP3 H1 HT 0.417 1.008 0 + 10636 WT1 3395 TIP3 H2 HT 0.417 1.008 0 + 10637 WT1 3396 TIP3 OH2 OT -0.834 15.9994 0 + 10638 WT1 3396 TIP3 H1 HT 0.417 1.008 0 + 10639 WT1 3396 TIP3 H2 HT 0.417 1.008 0 + 10640 WT1 3398 TIP3 OH2 OT -0.834 15.9994 0 + 10641 WT1 3398 TIP3 H1 HT 0.417 1.008 0 + 10642 WT1 3398 TIP3 H2 HT 0.417 1.008 0 + 10643 WT1 3399 TIP3 OH2 OT -0.834 15.9994 0 + 10644 WT1 3399 TIP3 H1 HT 0.417 1.008 0 + 10645 WT1 3399 TIP3 H2 HT 0.417 1.008 0 + 10646 WT1 3400 TIP3 OH2 OT -0.834 15.9994 0 + 10647 WT1 3400 TIP3 H1 HT 0.417 1.008 0 + 10648 WT1 3400 TIP3 H2 HT 0.417 1.008 0 + 10649 WT1 3401 TIP3 OH2 OT -0.834 15.9994 0 + 10650 WT1 3401 TIP3 H1 HT 0.417 1.008 0 + 10651 WT1 3401 TIP3 H2 HT 0.417 1.008 0 + 10652 WT1 3402 TIP3 OH2 OT -0.834 15.9994 0 + 10653 WT1 3402 TIP3 H1 HT 0.417 1.008 0 + 10654 WT1 3402 TIP3 H2 HT 0.417 1.008 0 + 10655 WT1 3403 TIP3 OH2 OT -0.834 15.9994 0 + 10656 WT1 3403 TIP3 H1 HT 0.417 1.008 0 + 10657 WT1 3403 TIP3 H2 HT 0.417 1.008 0 + 10658 WT1 3404 TIP3 OH2 OT -0.834 15.9994 0 + 10659 WT1 3404 TIP3 H1 HT 0.417 1.008 0 + 10660 WT1 3404 TIP3 H2 HT 0.417 1.008 0 + 10661 WT1 3405 TIP3 OH2 OT -0.834 15.9994 0 + 10662 WT1 3405 TIP3 H1 HT 0.417 1.008 0 + 10663 WT1 3405 TIP3 H2 HT 0.417 1.008 0 + 10664 WT1 3406 TIP3 OH2 OT -0.834 15.9994 0 + 10665 WT1 3406 TIP3 H1 HT 0.417 1.008 0 + 10666 WT1 3406 TIP3 H2 HT 0.417 1.008 0 + 10667 WT1 3407 TIP3 OH2 OT -0.834 15.9994 0 + 10668 WT1 3407 TIP3 H1 HT 0.417 1.008 0 + 10669 WT1 3407 TIP3 H2 HT 0.417 1.008 0 + 10670 WT1 3408 TIP3 OH2 OT -0.834 15.9994 0 + 10671 WT1 3408 TIP3 H1 HT 0.417 1.008 0 + 10672 WT1 3408 TIP3 H2 HT 0.417 1.008 0 + 10673 WT1 3409 TIP3 OH2 OT -0.834 15.9994 0 + 10674 WT1 3409 TIP3 H1 HT 0.417 1.008 0 + 10675 WT1 3409 TIP3 H2 HT 0.417 1.008 0 + 10676 WT1 3410 TIP3 OH2 OT -0.834 15.9994 0 + 10677 WT1 3410 TIP3 H1 HT 0.417 1.008 0 + 10678 WT1 3410 TIP3 H2 HT 0.417 1.008 0 + 10679 WT1 3411 TIP3 OH2 OT -0.834 15.9994 0 + 10680 WT1 3411 TIP3 H1 HT 0.417 1.008 0 + 10681 WT1 3411 TIP3 H2 HT 0.417 1.008 0 + 10682 WT1 3412 TIP3 OH2 OT -0.834 15.9994 0 + 10683 WT1 3412 TIP3 H1 HT 0.417 1.008 0 + 10684 WT1 3412 TIP3 H2 HT 0.417 1.008 0 + 10685 WT1 3413 TIP3 OH2 OT -0.834 15.9994 0 + 10686 WT1 3413 TIP3 H1 HT 0.417 1.008 0 + 10687 WT1 3413 TIP3 H2 HT 0.417 1.008 0 + 10688 WT1 3414 TIP3 OH2 OT -0.834 15.9994 0 + 10689 WT1 3414 TIP3 H1 HT 0.417 1.008 0 + 10690 WT1 3414 TIP3 H2 HT 0.417 1.008 0 + 10691 WT1 3415 TIP3 OH2 OT -0.834 15.9994 0 + 10692 WT1 3415 TIP3 H1 HT 0.417 1.008 0 + 10693 WT1 3415 TIP3 H2 HT 0.417 1.008 0 + 10694 WT1 3416 TIP3 OH2 OT -0.834 15.9994 0 + 10695 WT1 3416 TIP3 H1 HT 0.417 1.008 0 + 10696 WT1 3416 TIP3 H2 HT 0.417 1.008 0 + 10697 WT1 3417 TIP3 OH2 OT -0.834 15.9994 0 + 10698 WT1 3417 TIP3 H1 HT 0.417 1.008 0 + 10699 WT1 3417 TIP3 H2 HT 0.417 1.008 0 + 10700 WT1 3418 TIP3 OH2 OT -0.834 15.9994 0 + 10701 WT1 3418 TIP3 H1 HT 0.417 1.008 0 + 10702 WT1 3418 TIP3 H2 HT 0.417 1.008 0 + 10703 WT1 3419 TIP3 OH2 OT -0.834 15.9994 0 + 10704 WT1 3419 TIP3 H1 HT 0.417 1.008 0 + 10705 WT1 3419 TIP3 H2 HT 0.417 1.008 0 + 10706 WT1 3420 TIP3 OH2 OT -0.834 15.9994 0 + 10707 WT1 3420 TIP3 H1 HT 0.417 1.008 0 + 10708 WT1 3420 TIP3 H2 HT 0.417 1.008 0 + 10709 WT1 3421 TIP3 OH2 OT -0.834 15.9994 0 + 10710 WT1 3421 TIP3 H1 HT 0.417 1.008 0 + 10711 WT1 3421 TIP3 H2 HT 0.417 1.008 0 + 10712 WT1 3422 TIP3 OH2 OT -0.834 15.9994 0 + 10713 WT1 3422 TIP3 H1 HT 0.417 1.008 0 + 10714 WT1 3422 TIP3 H2 HT 0.417 1.008 0 + 10715 WT1 3423 TIP3 OH2 OT -0.834 15.9994 0 + 10716 WT1 3423 TIP3 H1 HT 0.417 1.008 0 + 10717 WT1 3423 TIP3 H2 HT 0.417 1.008 0 + 10718 WT1 3424 TIP3 OH2 OT -0.834 15.9994 0 + 10719 WT1 3424 TIP3 H1 HT 0.417 1.008 0 + 10720 WT1 3424 TIP3 H2 HT 0.417 1.008 0 + 10721 WT1 3425 TIP3 OH2 OT -0.834 15.9994 0 + 10722 WT1 3425 TIP3 H1 HT 0.417 1.008 0 + 10723 WT1 3425 TIP3 H2 HT 0.417 1.008 0 + 10724 WT1 3426 TIP3 OH2 OT -0.834 15.9994 0 + 10725 WT1 3426 TIP3 H1 HT 0.417 1.008 0 + 10726 WT1 3426 TIP3 H2 HT 0.417 1.008 0 + 10727 WT1 3427 TIP3 OH2 OT -0.834 15.9994 0 + 10728 WT1 3427 TIP3 H1 HT 0.417 1.008 0 + 10729 WT1 3427 TIP3 H2 HT 0.417 1.008 0 + 10730 WT1 3428 TIP3 OH2 OT -0.834 15.9994 0 + 10731 WT1 3428 TIP3 H1 HT 0.417 1.008 0 + 10732 WT1 3428 TIP3 H2 HT 0.417 1.008 0 + 10733 WT1 3430 TIP3 OH2 OT -0.834 15.9994 0 + 10734 WT1 3430 TIP3 H1 HT 0.417 1.008 0 + 10735 WT1 3430 TIP3 H2 HT 0.417 1.008 0 + 10736 WT1 3431 TIP3 OH2 OT -0.834 15.9994 0 + 10737 WT1 3431 TIP3 H1 HT 0.417 1.008 0 + 10738 WT1 3431 TIP3 H2 HT 0.417 1.008 0 + 10739 WT1 3432 TIP3 OH2 OT -0.834 15.9994 0 + 10740 WT1 3432 TIP3 H1 HT 0.417 1.008 0 + 10741 WT1 3432 TIP3 H2 HT 0.417 1.008 0 + 10742 WT1 3433 TIP3 OH2 OT -0.834 15.9994 0 + 10743 WT1 3433 TIP3 H1 HT 0.417 1.008 0 + 10744 WT1 3433 TIP3 H2 HT 0.417 1.008 0 + 10745 WT1 3434 TIP3 OH2 OT -0.834 15.9994 0 + 10746 WT1 3434 TIP3 H1 HT 0.417 1.008 0 + 10747 WT1 3434 TIP3 H2 HT 0.417 1.008 0 + 10748 WT1 3435 TIP3 OH2 OT -0.834 15.9994 0 + 10749 WT1 3435 TIP3 H1 HT 0.417 1.008 0 + 10750 WT1 3435 TIP3 H2 HT 0.417 1.008 0 + 10751 WT1 3436 TIP3 OH2 OT -0.834 15.9994 0 + 10752 WT1 3436 TIP3 H1 HT 0.417 1.008 0 + 10753 WT1 3436 TIP3 H2 HT 0.417 1.008 0 + 10754 WT1 3437 TIP3 OH2 OT -0.834 15.9994 0 + 10755 WT1 3437 TIP3 H1 HT 0.417 1.008 0 + 10756 WT1 3437 TIP3 H2 HT 0.417 1.008 0 + 10757 WT1 3438 TIP3 OH2 OT -0.834 15.9994 0 + 10758 WT1 3438 TIP3 H1 HT 0.417 1.008 0 + 10759 WT1 3438 TIP3 H2 HT 0.417 1.008 0 + 10760 WT1 3439 TIP3 OH2 OT -0.834 15.9994 0 + 10761 WT1 3439 TIP3 H1 HT 0.417 1.008 0 + 10762 WT1 3439 TIP3 H2 HT 0.417 1.008 0 + 10763 WT1 3440 TIP3 OH2 OT -0.834 15.9994 0 + 10764 WT1 3440 TIP3 H1 HT 0.417 1.008 0 + 10765 WT1 3440 TIP3 H2 HT 0.417 1.008 0 + 10766 WT1 3441 TIP3 OH2 OT -0.834 15.9994 0 + 10767 WT1 3441 TIP3 H1 HT 0.417 1.008 0 + 10768 WT1 3441 TIP3 H2 HT 0.417 1.008 0 + 10769 WT1 3442 TIP3 OH2 OT -0.834 15.9994 0 + 10770 WT1 3442 TIP3 H1 HT 0.417 1.008 0 + 10771 WT1 3442 TIP3 H2 HT 0.417 1.008 0 + 10772 WT1 3444 TIP3 OH2 OT -0.834 15.9994 0 + 10773 WT1 3444 TIP3 H1 HT 0.417 1.008 0 + 10774 WT1 3444 TIP3 H2 HT 0.417 1.008 0 + 10775 WT1 3445 TIP3 OH2 OT -0.834 15.9994 0 + 10776 WT1 3445 TIP3 H1 HT 0.417 1.008 0 + 10777 WT1 3445 TIP3 H2 HT 0.417 1.008 0 + 10778 WT1 3446 TIP3 OH2 OT -0.834 15.9994 0 + 10779 WT1 3446 TIP3 H1 HT 0.417 1.008 0 + 10780 WT1 3446 TIP3 H2 HT 0.417 1.008 0 + 10781 WT1 3447 TIP3 OH2 OT -0.834 15.9994 0 + 10782 WT1 3447 TIP3 H1 HT 0.417 1.008 0 + 10783 WT1 3447 TIP3 H2 HT 0.417 1.008 0 + 10784 WT1 3448 TIP3 OH2 OT -0.834 15.9994 0 + 10785 WT1 3448 TIP3 H1 HT 0.417 1.008 0 + 10786 WT1 3448 TIP3 H2 HT 0.417 1.008 0 + 10787 WT1 3449 TIP3 OH2 OT -0.834 15.9994 0 + 10788 WT1 3449 TIP3 H1 HT 0.417 1.008 0 + 10789 WT1 3449 TIP3 H2 HT 0.417 1.008 0 + 10790 WT1 3450 TIP3 OH2 OT -0.834 15.9994 0 + 10791 WT1 3450 TIP3 H1 HT 0.417 1.008 0 + 10792 WT1 3450 TIP3 H2 HT 0.417 1.008 0 + 10793 WT1 3451 TIP3 OH2 OT -0.834 15.9994 0 + 10794 WT1 3451 TIP3 H1 HT 0.417 1.008 0 + 10795 WT1 3451 TIP3 H2 HT 0.417 1.008 0 + 10796 WT1 3452 TIP3 OH2 OT -0.834 15.9994 0 + 10797 WT1 3452 TIP3 H1 HT 0.417 1.008 0 + 10798 WT1 3452 TIP3 H2 HT 0.417 1.008 0 + 10799 WT1 3454 TIP3 OH2 OT -0.834 15.9994 0 + 10800 WT1 3454 TIP3 H1 HT 0.417 1.008 0 + 10801 WT1 3454 TIP3 H2 HT 0.417 1.008 0 + 10802 WT1 3455 TIP3 OH2 OT -0.834 15.9994 0 + 10803 WT1 3455 TIP3 H1 HT 0.417 1.008 0 + 10804 WT1 3455 TIP3 H2 HT 0.417 1.008 0 + 10805 WT1 3456 TIP3 OH2 OT -0.834 15.9994 0 + 10806 WT1 3456 TIP3 H1 HT 0.417 1.008 0 + 10807 WT1 3456 TIP3 H2 HT 0.417 1.008 0 + 10808 WT1 3457 TIP3 OH2 OT -0.834 15.9994 0 + 10809 WT1 3457 TIP3 H1 HT 0.417 1.008 0 + 10810 WT1 3457 TIP3 H2 HT 0.417 1.008 0 + 10811 WT1 3458 TIP3 OH2 OT -0.834 15.9994 0 + 10812 WT1 3458 TIP3 H1 HT 0.417 1.008 0 + 10813 WT1 3458 TIP3 H2 HT 0.417 1.008 0 + 10814 WT1 3459 TIP3 OH2 OT -0.834 15.9994 0 + 10815 WT1 3459 TIP3 H1 HT 0.417 1.008 0 + 10816 WT1 3459 TIP3 H2 HT 0.417 1.008 0 + 10817 WT1 3460 TIP3 OH2 OT -0.834 15.9994 0 + 10818 WT1 3460 TIP3 H1 HT 0.417 1.008 0 + 10819 WT1 3460 TIP3 H2 HT 0.417 1.008 0 + 10820 WT1 3461 TIP3 OH2 OT -0.834 15.9994 0 + 10821 WT1 3461 TIP3 H1 HT 0.417 1.008 0 + 10822 WT1 3461 TIP3 H2 HT 0.417 1.008 0 + 10823 WT1 3462 TIP3 OH2 OT -0.834 15.9994 0 + 10824 WT1 3462 TIP3 H1 HT 0.417 1.008 0 + 10825 WT1 3462 TIP3 H2 HT 0.417 1.008 0 + 10826 WT1 3463 TIP3 OH2 OT -0.834 15.9994 0 + 10827 WT1 3463 TIP3 H1 HT 0.417 1.008 0 + 10828 WT1 3463 TIP3 H2 HT 0.417 1.008 0 + 10829 WT1 3464 TIP3 OH2 OT -0.834 15.9994 0 + 10830 WT1 3464 TIP3 H1 HT 0.417 1.008 0 + 10831 WT1 3464 TIP3 H2 HT 0.417 1.008 0 + 10832 WT1 3465 TIP3 OH2 OT -0.834 15.9994 0 + 10833 WT1 3465 TIP3 H1 HT 0.417 1.008 0 + 10834 WT1 3465 TIP3 H2 HT 0.417 1.008 0 + 10835 WT1 3466 TIP3 OH2 OT -0.834 15.9994 0 + 10836 WT1 3466 TIP3 H1 HT 0.417 1.008 0 + 10837 WT1 3466 TIP3 H2 HT 0.417 1.008 0 + 10838 WT1 3467 TIP3 OH2 OT -0.834 15.9994 0 + 10839 WT1 3467 TIP3 H1 HT 0.417 1.008 0 + 10840 WT1 3467 TIP3 H2 HT 0.417 1.008 0 + 10841 WT1 3468 TIP3 OH2 OT -0.834 15.9994 0 + 10842 WT1 3468 TIP3 H1 HT 0.417 1.008 0 + 10843 WT1 3468 TIP3 H2 HT 0.417 1.008 0 + 10844 WT1 3469 TIP3 OH2 OT -0.834 15.9994 0 + 10845 WT1 3469 TIP3 H1 HT 0.417 1.008 0 + 10846 WT1 3469 TIP3 H2 HT 0.417 1.008 0 + 10847 WT1 3470 TIP3 OH2 OT -0.834 15.9994 0 + 10848 WT1 3470 TIP3 H1 HT 0.417 1.008 0 + 10849 WT1 3470 TIP3 H2 HT 0.417 1.008 0 + 10850 WT1 3471 TIP3 OH2 OT -0.834 15.9994 0 + 10851 WT1 3471 TIP3 H1 HT 0.417 1.008 0 + 10852 WT1 3471 TIP3 H2 HT 0.417 1.008 0 + 10853 WT1 3472 TIP3 OH2 OT -0.834 15.9994 0 + 10854 WT1 3472 TIP3 H1 HT 0.417 1.008 0 + 10855 WT1 3472 TIP3 H2 HT 0.417 1.008 0 + 10856 WT1 3473 TIP3 OH2 OT -0.834 15.9994 0 + 10857 WT1 3473 TIP3 H1 HT 0.417 1.008 0 + 10858 WT1 3473 TIP3 H2 HT 0.417 1.008 0 + 10859 WT1 3475 TIP3 OH2 OT -0.834 15.9994 0 + 10860 WT1 3475 TIP3 H1 HT 0.417 1.008 0 + 10861 WT1 3475 TIP3 H2 HT 0.417 1.008 0 + 10862 WT1 3476 TIP3 OH2 OT -0.834 15.9994 0 + 10863 WT1 3476 TIP3 H1 HT 0.417 1.008 0 + 10864 WT1 3476 TIP3 H2 HT 0.417 1.008 0 + 10865 WT1 3477 TIP3 OH2 OT -0.834 15.9994 0 + 10866 WT1 3477 TIP3 H1 HT 0.417 1.008 0 + 10867 WT1 3477 TIP3 H2 HT 0.417 1.008 0 + 10868 WT1 3478 TIP3 OH2 OT -0.834 15.9994 0 + 10869 WT1 3478 TIP3 H1 HT 0.417 1.008 0 + 10870 WT1 3478 TIP3 H2 HT 0.417 1.008 0 + 10871 WT1 3479 TIP3 OH2 OT -0.834 15.9994 0 + 10872 WT1 3479 TIP3 H1 HT 0.417 1.008 0 + 10873 WT1 3479 TIP3 H2 HT 0.417 1.008 0 + 10874 WT1 3481 TIP3 OH2 OT -0.834 15.9994 0 + 10875 WT1 3481 TIP3 H1 HT 0.417 1.008 0 + 10876 WT1 3481 TIP3 H2 HT 0.417 1.008 0 + 10877 WT1 3482 TIP3 OH2 OT -0.834 15.9994 0 + 10878 WT1 3482 TIP3 H1 HT 0.417 1.008 0 + 10879 WT1 3482 TIP3 H2 HT 0.417 1.008 0 + 10880 WT1 3483 TIP3 OH2 OT -0.834 15.9994 0 + 10881 WT1 3483 TIP3 H1 HT 0.417 1.008 0 + 10882 WT1 3483 TIP3 H2 HT 0.417 1.008 0 + 10883 WT1 3484 TIP3 OH2 OT -0.834 15.9994 0 + 10884 WT1 3484 TIP3 H1 HT 0.417 1.008 0 + 10885 WT1 3484 TIP3 H2 HT 0.417 1.008 0 + 10886 WT1 3485 TIP3 OH2 OT -0.834 15.9994 0 + 10887 WT1 3485 TIP3 H1 HT 0.417 1.008 0 + 10888 WT1 3485 TIP3 H2 HT 0.417 1.008 0 + 10889 WT1 3486 TIP3 OH2 OT -0.834 15.9994 0 + 10890 WT1 3486 TIP3 H1 HT 0.417 1.008 0 + 10891 WT1 3486 TIP3 H2 HT 0.417 1.008 0 + 10892 WT1 3487 TIP3 OH2 OT -0.834 15.9994 0 + 10893 WT1 3487 TIP3 H1 HT 0.417 1.008 0 + 10894 WT1 3487 TIP3 H2 HT 0.417 1.008 0 + 10895 WT1 3488 TIP3 OH2 OT -0.834 15.9994 0 + 10896 WT1 3488 TIP3 H1 HT 0.417 1.008 0 + 10897 WT1 3488 TIP3 H2 HT 0.417 1.008 0 + 10898 WT1 3489 TIP3 OH2 OT -0.834 15.9994 0 + 10899 WT1 3489 TIP3 H1 HT 0.417 1.008 0 + 10900 WT1 3489 TIP3 H2 HT 0.417 1.008 0 + 10901 WT1 3490 TIP3 OH2 OT -0.834 15.9994 0 + 10902 WT1 3490 TIP3 H1 HT 0.417 1.008 0 + 10903 WT1 3490 TIP3 H2 HT 0.417 1.008 0 + 10904 WT1 3491 TIP3 OH2 OT -0.834 15.9994 0 + 10905 WT1 3491 TIP3 H1 HT 0.417 1.008 0 + 10906 WT1 3491 TIP3 H2 HT 0.417 1.008 0 + 10907 WT1 3492 TIP3 OH2 OT -0.834 15.9994 0 + 10908 WT1 3492 TIP3 H1 HT 0.417 1.008 0 + 10909 WT1 3492 TIP3 H2 HT 0.417 1.008 0 + 10910 WT1 3493 TIP3 OH2 OT -0.834 15.9994 0 + 10911 WT1 3493 TIP3 H1 HT 0.417 1.008 0 + 10912 WT1 3493 TIP3 H2 HT 0.417 1.008 0 + 10913 WT1 3494 TIP3 OH2 OT -0.834 15.9994 0 + 10914 WT1 3494 TIP3 H1 HT 0.417 1.008 0 + 10915 WT1 3494 TIP3 H2 HT 0.417 1.008 0 + 10916 WT1 3495 TIP3 OH2 OT -0.834 15.9994 0 + 10917 WT1 3495 TIP3 H1 HT 0.417 1.008 0 + 10918 WT1 3495 TIP3 H2 HT 0.417 1.008 0 + 10919 WT1 3496 TIP3 OH2 OT -0.834 15.9994 0 + 10920 WT1 3496 TIP3 H1 HT 0.417 1.008 0 + 10921 WT1 3496 TIP3 H2 HT 0.417 1.008 0 + 10922 WT1 3497 TIP3 OH2 OT -0.834 15.9994 0 + 10923 WT1 3497 TIP3 H1 HT 0.417 1.008 0 + 10924 WT1 3497 TIP3 H2 HT 0.417 1.008 0 + 10925 WT1 3498 TIP3 OH2 OT -0.834 15.9994 0 + 10926 WT1 3498 TIP3 H1 HT 0.417 1.008 0 + 10927 WT1 3498 TIP3 H2 HT 0.417 1.008 0 + 10928 WT1 3499 TIP3 OH2 OT -0.834 15.9994 0 + 10929 WT1 3499 TIP3 H1 HT 0.417 1.008 0 + 10930 WT1 3499 TIP3 H2 HT 0.417 1.008 0 + 10931 WT1 3500 TIP3 OH2 OT -0.834 15.9994 0 + 10932 WT1 3500 TIP3 H1 HT 0.417 1.008 0 + 10933 WT1 3500 TIP3 H2 HT 0.417 1.008 0 + 10934 WT1 3501 TIP3 OH2 OT -0.834 15.9994 0 + 10935 WT1 3501 TIP3 H1 HT 0.417 1.008 0 + 10936 WT1 3501 TIP3 H2 HT 0.417 1.008 0 + 10937 WT1 3502 TIP3 OH2 OT -0.834 15.9994 0 + 10938 WT1 3502 TIP3 H1 HT 0.417 1.008 0 + 10939 WT1 3502 TIP3 H2 HT 0.417 1.008 0 + 10940 WT1 3503 TIP3 OH2 OT -0.834 15.9994 0 + 10941 WT1 3503 TIP3 H1 HT 0.417 1.008 0 + 10942 WT1 3503 TIP3 H2 HT 0.417 1.008 0 + 10943 WT1 3504 TIP3 OH2 OT -0.834 15.9994 0 + 10944 WT1 3504 TIP3 H1 HT 0.417 1.008 0 + 10945 WT1 3504 TIP3 H2 HT 0.417 1.008 0 + 10946 WT1 3505 TIP3 OH2 OT -0.834 15.9994 0 + 10947 WT1 3505 TIP3 H1 HT 0.417 1.008 0 + 10948 WT1 3505 TIP3 H2 HT 0.417 1.008 0 + 10949 WT1 3506 TIP3 OH2 OT -0.834 15.9994 0 + 10950 WT1 3506 TIP3 H1 HT 0.417 1.008 0 + 10951 WT1 3506 TIP3 H2 HT 0.417 1.008 0 + 10952 WT1 3507 TIP3 OH2 OT -0.834 15.9994 0 + 10953 WT1 3507 TIP3 H1 HT 0.417 1.008 0 + 10954 WT1 3507 TIP3 H2 HT 0.417 1.008 0 + 10955 WT1 3508 TIP3 OH2 OT -0.834 15.9994 0 + 10956 WT1 3508 TIP3 H1 HT 0.417 1.008 0 + 10957 WT1 3508 TIP3 H2 HT 0.417 1.008 0 + 10958 WT1 3509 TIP3 OH2 OT -0.834 15.9994 0 + 10959 WT1 3509 TIP3 H1 HT 0.417 1.008 0 + 10960 WT1 3509 TIP3 H2 HT 0.417 1.008 0 + 10961 WT1 3510 TIP3 OH2 OT -0.834 15.9994 0 + 10962 WT1 3510 TIP3 H1 HT 0.417 1.008 0 + 10963 WT1 3510 TIP3 H2 HT 0.417 1.008 0 + 10964 WT1 3511 TIP3 OH2 OT -0.834 15.9994 0 + 10965 WT1 3511 TIP3 H1 HT 0.417 1.008 0 + 10966 WT1 3511 TIP3 H2 HT 0.417 1.008 0 + 10967 WT1 3512 TIP3 OH2 OT -0.834 15.9994 0 + 10968 WT1 3512 TIP3 H1 HT 0.417 1.008 0 + 10969 WT1 3512 TIP3 H2 HT 0.417 1.008 0 + 10970 WT1 3513 TIP3 OH2 OT -0.834 15.9994 0 + 10971 WT1 3513 TIP3 H1 HT 0.417 1.008 0 + 10972 WT1 3513 TIP3 H2 HT 0.417 1.008 0 + 10973 WT1 3514 TIP3 OH2 OT -0.834 15.9994 0 + 10974 WT1 3514 TIP3 H1 HT 0.417 1.008 0 + 10975 WT1 3514 TIP3 H2 HT 0.417 1.008 0 + 10976 WT1 3515 TIP3 OH2 OT -0.834 15.9994 0 + 10977 WT1 3515 TIP3 H1 HT 0.417 1.008 0 + 10978 WT1 3515 TIP3 H2 HT 0.417 1.008 0 + 10979 WT1 3516 TIP3 OH2 OT -0.834 15.9994 0 + 10980 WT1 3516 TIP3 H1 HT 0.417 1.008 0 + 10981 WT1 3516 TIP3 H2 HT 0.417 1.008 0 + 10982 WT1 3517 TIP3 OH2 OT -0.834 15.9994 0 + 10983 WT1 3517 TIP3 H1 HT 0.417 1.008 0 + 10984 WT1 3517 TIP3 H2 HT 0.417 1.008 0 + 10985 WT1 3518 TIP3 OH2 OT -0.834 15.9994 0 + 10986 WT1 3518 TIP3 H1 HT 0.417 1.008 0 + 10987 WT1 3518 TIP3 H2 HT 0.417 1.008 0 + 10988 WT1 3519 TIP3 OH2 OT -0.834 15.9994 0 + 10989 WT1 3519 TIP3 H1 HT 0.417 1.008 0 + 10990 WT1 3519 TIP3 H2 HT 0.417 1.008 0 + 10991 WT1 3520 TIP3 OH2 OT -0.834 15.9994 0 + 10992 WT1 3520 TIP3 H1 HT 0.417 1.008 0 + 10993 WT1 3520 TIP3 H2 HT 0.417 1.008 0 + 10994 WT1 3521 TIP3 OH2 OT -0.834 15.9994 0 + 10995 WT1 3521 TIP3 H1 HT 0.417 1.008 0 + 10996 WT1 3521 TIP3 H2 HT 0.417 1.008 0 + 10997 WT1 3522 TIP3 OH2 OT -0.834 15.9994 0 + 10998 WT1 3522 TIP3 H1 HT 0.417 1.008 0 + 10999 WT1 3522 TIP3 H2 HT 0.417 1.008 0 + 11000 WT1 3523 TIP3 OH2 OT -0.834 15.9994 0 + 11001 WT1 3523 TIP3 H1 HT 0.417 1.008 0 + 11002 WT1 3523 TIP3 H2 HT 0.417 1.008 0 + 11003 WT1 3524 TIP3 OH2 OT -0.834 15.9994 0 + 11004 WT1 3524 TIP3 H1 HT 0.417 1.008 0 + 11005 WT1 3524 TIP3 H2 HT 0.417 1.008 0 + 11006 WT1 3525 TIP3 OH2 OT -0.834 15.9994 0 + 11007 WT1 3525 TIP3 H1 HT 0.417 1.008 0 + 11008 WT1 3525 TIP3 H2 HT 0.417 1.008 0 + 11009 WT1 3526 TIP3 OH2 OT -0.834 15.9994 0 + 11010 WT1 3526 TIP3 H1 HT 0.417 1.008 0 + 11011 WT1 3526 TIP3 H2 HT 0.417 1.008 0 + 11012 WT1 3527 TIP3 OH2 OT -0.834 15.9994 0 + 11013 WT1 3527 TIP3 H1 HT 0.417 1.008 0 + 11014 WT1 3527 TIP3 H2 HT 0.417 1.008 0 + 11015 WT1 3528 TIP3 OH2 OT -0.834 15.9994 0 + 11016 WT1 3528 TIP3 H1 HT 0.417 1.008 0 + 11017 WT1 3528 TIP3 H2 HT 0.417 1.008 0 + 11018 WT1 3529 TIP3 OH2 OT -0.834 15.9994 0 + 11019 WT1 3529 TIP3 H1 HT 0.417 1.008 0 + 11020 WT1 3529 TIP3 H2 HT 0.417 1.008 0 + 11021 WT1 3530 TIP3 OH2 OT -0.834 15.9994 0 + 11022 WT1 3530 TIP3 H1 HT 0.417 1.008 0 + 11023 WT1 3530 TIP3 H2 HT 0.417 1.008 0 + 11024 WT1 3531 TIP3 OH2 OT -0.834 15.9994 0 + 11025 WT1 3531 TIP3 H1 HT 0.417 1.008 0 + 11026 WT1 3531 TIP3 H2 HT 0.417 1.008 0 + 11027 WT1 3532 TIP3 OH2 OT -0.834 15.9994 0 + 11028 WT1 3532 TIP3 H1 HT 0.417 1.008 0 + 11029 WT1 3532 TIP3 H2 HT 0.417 1.008 0 + 11030 WT1 3533 TIP3 OH2 OT -0.834 15.9994 0 + 11031 WT1 3533 TIP3 H1 HT 0.417 1.008 0 + 11032 WT1 3533 TIP3 H2 HT 0.417 1.008 0 + 11033 WT1 3534 TIP3 OH2 OT -0.834 15.9994 0 + 11034 WT1 3534 TIP3 H1 HT 0.417 1.008 0 + 11035 WT1 3534 TIP3 H2 HT 0.417 1.008 0 + 11036 WT1 3535 TIP3 OH2 OT -0.834 15.9994 0 + 11037 WT1 3535 TIP3 H1 HT 0.417 1.008 0 + 11038 WT1 3535 TIP3 H2 HT 0.417 1.008 0 + 11039 WT1 3536 TIP3 OH2 OT -0.834 15.9994 0 + 11040 WT1 3536 TIP3 H1 HT 0.417 1.008 0 + 11041 WT1 3536 TIP3 H2 HT 0.417 1.008 0 + 11042 WT1 3537 TIP3 OH2 OT -0.834 15.9994 0 + 11043 WT1 3537 TIP3 H1 HT 0.417 1.008 0 + 11044 WT1 3537 TIP3 H2 HT 0.417 1.008 0 + 11045 WT1 3538 TIP3 OH2 OT -0.834 15.9994 0 + 11046 WT1 3538 TIP3 H1 HT 0.417 1.008 0 + 11047 WT1 3538 TIP3 H2 HT 0.417 1.008 0 + 11048 WT1 3539 TIP3 OH2 OT -0.834 15.9994 0 + 11049 WT1 3539 TIP3 H1 HT 0.417 1.008 0 + 11050 WT1 3539 TIP3 H2 HT 0.417 1.008 0 + 11051 WT1 3540 TIP3 OH2 OT -0.834 15.9994 0 + 11052 WT1 3540 TIP3 H1 HT 0.417 1.008 0 + 11053 WT1 3540 TIP3 H2 HT 0.417 1.008 0 + 11054 WT1 3541 TIP3 OH2 OT -0.834 15.9994 0 + 11055 WT1 3541 TIP3 H1 HT 0.417 1.008 0 + 11056 WT1 3541 TIP3 H2 HT 0.417 1.008 0 + 11057 WT1 3542 TIP3 OH2 OT -0.834 15.9994 0 + 11058 WT1 3542 TIP3 H1 HT 0.417 1.008 0 + 11059 WT1 3542 TIP3 H2 HT 0.417 1.008 0 + 11060 WT1 3543 TIP3 OH2 OT -0.834 15.9994 0 + 11061 WT1 3543 TIP3 H1 HT 0.417 1.008 0 + 11062 WT1 3543 TIP3 H2 HT 0.417 1.008 0 + 11063 WT1 3544 TIP3 OH2 OT -0.834 15.9994 0 + 11064 WT1 3544 TIP3 H1 HT 0.417 1.008 0 + 11065 WT1 3544 TIP3 H2 HT 0.417 1.008 0 + 11066 WT1 3545 TIP3 OH2 OT -0.834 15.9994 0 + 11067 WT1 3545 TIP3 H1 HT 0.417 1.008 0 + 11068 WT1 3545 TIP3 H2 HT 0.417 1.008 0 + 11069 WT1 3546 TIP3 OH2 OT -0.834 15.9994 0 + 11070 WT1 3546 TIP3 H1 HT 0.417 1.008 0 + 11071 WT1 3546 TIP3 H2 HT 0.417 1.008 0 + 11072 WT1 3547 TIP3 OH2 OT -0.834 15.9994 0 + 11073 WT1 3547 TIP3 H1 HT 0.417 1.008 0 + 11074 WT1 3547 TIP3 H2 HT 0.417 1.008 0 + 11075 WT1 3548 TIP3 OH2 OT -0.834 15.9994 0 + 11076 WT1 3548 TIP3 H1 HT 0.417 1.008 0 + 11077 WT1 3548 TIP3 H2 HT 0.417 1.008 0 + 11078 WT1 3549 TIP3 OH2 OT -0.834 15.9994 0 + 11079 WT1 3549 TIP3 H1 HT 0.417 1.008 0 + 11080 WT1 3549 TIP3 H2 HT 0.417 1.008 0 + 11081 WT1 3550 TIP3 OH2 OT -0.834 15.9994 0 + 11082 WT1 3550 TIP3 H1 HT 0.417 1.008 0 + 11083 WT1 3550 TIP3 H2 HT 0.417 1.008 0 + 11084 WT1 3551 TIP3 OH2 OT -0.834 15.9994 0 + 11085 WT1 3551 TIP3 H1 HT 0.417 1.008 0 + 11086 WT1 3551 TIP3 H2 HT 0.417 1.008 0 + 11087 WT1 3552 TIP3 OH2 OT -0.834 15.9994 0 + 11088 WT1 3552 TIP3 H1 HT 0.417 1.008 0 + 11089 WT1 3552 TIP3 H2 HT 0.417 1.008 0 + 11090 WT1 3553 TIP3 OH2 OT -0.834 15.9994 0 + 11091 WT1 3553 TIP3 H1 HT 0.417 1.008 0 + 11092 WT1 3553 TIP3 H2 HT 0.417 1.008 0 + 11093 WT1 3554 TIP3 OH2 OT -0.834 15.9994 0 + 11094 WT1 3554 TIP3 H1 HT 0.417 1.008 0 + 11095 WT1 3554 TIP3 H2 HT 0.417 1.008 0 + 11096 WT1 3555 TIP3 OH2 OT -0.834 15.9994 0 + 11097 WT1 3555 TIP3 H1 HT 0.417 1.008 0 + 11098 WT1 3555 TIP3 H2 HT 0.417 1.008 0 + 11099 WT1 3556 TIP3 OH2 OT -0.834 15.9994 0 + 11100 WT1 3556 TIP3 H1 HT 0.417 1.008 0 + 11101 WT1 3556 TIP3 H2 HT 0.417 1.008 0 + 11102 WT1 3557 TIP3 OH2 OT -0.834 15.9994 0 + 11103 WT1 3557 TIP3 H1 HT 0.417 1.008 0 + 11104 WT1 3557 TIP3 H2 HT 0.417 1.008 0 + 11105 WT1 3558 TIP3 OH2 OT -0.834 15.9994 0 + 11106 WT1 3558 TIP3 H1 HT 0.417 1.008 0 + 11107 WT1 3558 TIP3 H2 HT 0.417 1.008 0 + 11108 WT1 3559 TIP3 OH2 OT -0.834 15.9994 0 + 11109 WT1 3559 TIP3 H1 HT 0.417 1.008 0 + 11110 WT1 3559 TIP3 H2 HT 0.417 1.008 0 + 11111 WT1 3560 TIP3 OH2 OT -0.834 15.9994 0 + 11112 WT1 3560 TIP3 H1 HT 0.417 1.008 0 + 11113 WT1 3560 TIP3 H2 HT 0.417 1.008 0 + 11114 WT1 3561 TIP3 OH2 OT -0.834 15.9994 0 + 11115 WT1 3561 TIP3 H1 HT 0.417 1.008 0 + 11116 WT1 3561 TIP3 H2 HT 0.417 1.008 0 + 11117 WT1 3562 TIP3 OH2 OT -0.834 15.9994 0 + 11118 WT1 3562 TIP3 H1 HT 0.417 1.008 0 + 11119 WT1 3562 TIP3 H2 HT 0.417 1.008 0 + 11120 WT1 3563 TIP3 OH2 OT -0.834 15.9994 0 + 11121 WT1 3563 TIP3 H1 HT 0.417 1.008 0 + 11122 WT1 3563 TIP3 H2 HT 0.417 1.008 0 + 11123 WT1 3564 TIP3 OH2 OT -0.834 15.9994 0 + 11124 WT1 3564 TIP3 H1 HT 0.417 1.008 0 + 11125 WT1 3564 TIP3 H2 HT 0.417 1.008 0 + 11126 WT1 3565 TIP3 OH2 OT -0.834 15.9994 0 + 11127 WT1 3565 TIP3 H1 HT 0.417 1.008 0 + 11128 WT1 3565 TIP3 H2 HT 0.417 1.008 0 + 11129 WT1 3566 TIP3 OH2 OT -0.834 15.9994 0 + 11130 WT1 3566 TIP3 H1 HT 0.417 1.008 0 + 11131 WT1 3566 TIP3 H2 HT 0.417 1.008 0 + 11132 WT1 3567 TIP3 OH2 OT -0.834 15.9994 0 + 11133 WT1 3567 TIP3 H1 HT 0.417 1.008 0 + 11134 WT1 3567 TIP3 H2 HT 0.417 1.008 0 + 11135 WT1 3568 TIP3 OH2 OT -0.834 15.9994 0 + 11136 WT1 3568 TIP3 H1 HT 0.417 1.008 0 + 11137 WT1 3568 TIP3 H2 HT 0.417 1.008 0 + 11138 WT1 3569 TIP3 OH2 OT -0.834 15.9994 0 + 11139 WT1 3569 TIP3 H1 HT 0.417 1.008 0 + 11140 WT1 3569 TIP3 H2 HT 0.417 1.008 0 + 11141 WT1 3570 TIP3 OH2 OT -0.834 15.9994 0 + 11142 WT1 3570 TIP3 H1 HT 0.417 1.008 0 + 11143 WT1 3570 TIP3 H2 HT 0.417 1.008 0 + 11144 WT1 3571 TIP3 OH2 OT -0.834 15.9994 0 + 11145 WT1 3571 TIP3 H1 HT 0.417 1.008 0 + 11146 WT1 3571 TIP3 H2 HT 0.417 1.008 0 + 11147 WT1 3572 TIP3 OH2 OT -0.834 15.9994 0 + 11148 WT1 3572 TIP3 H1 HT 0.417 1.008 0 + 11149 WT1 3572 TIP3 H2 HT 0.417 1.008 0 + 11150 WT1 3573 TIP3 OH2 OT -0.834 15.9994 0 + 11151 WT1 3573 TIP3 H1 HT 0.417 1.008 0 + 11152 WT1 3573 TIP3 H2 HT 0.417 1.008 0 + 11153 WT1 3574 TIP3 OH2 OT -0.834 15.9994 0 + 11154 WT1 3574 TIP3 H1 HT 0.417 1.008 0 + 11155 WT1 3574 TIP3 H2 HT 0.417 1.008 0 + 11156 WT1 3575 TIP3 OH2 OT -0.834 15.9994 0 + 11157 WT1 3575 TIP3 H1 HT 0.417 1.008 0 + 11158 WT1 3575 TIP3 H2 HT 0.417 1.008 0 + 11159 WT1 3576 TIP3 OH2 OT -0.834 15.9994 0 + 11160 WT1 3576 TIP3 H1 HT 0.417 1.008 0 + 11161 WT1 3576 TIP3 H2 HT 0.417 1.008 0 + 11162 WT1 3577 TIP3 OH2 OT -0.834 15.9994 0 + 11163 WT1 3577 TIP3 H1 HT 0.417 1.008 0 + 11164 WT1 3577 TIP3 H2 HT 0.417 1.008 0 + 11165 WT1 3578 TIP3 OH2 OT -0.834 15.9994 0 + 11166 WT1 3578 TIP3 H1 HT 0.417 1.008 0 + 11167 WT1 3578 TIP3 H2 HT 0.417 1.008 0 + 11168 WT1 3579 TIP3 OH2 OT -0.834 15.9994 0 + 11169 WT1 3579 TIP3 H1 HT 0.417 1.008 0 + 11170 WT1 3579 TIP3 H2 HT 0.417 1.008 0 + 11171 WT1 3580 TIP3 OH2 OT -0.834 15.9994 0 + 11172 WT1 3580 TIP3 H1 HT 0.417 1.008 0 + 11173 WT1 3580 TIP3 H2 HT 0.417 1.008 0 + 11174 WT1 3581 TIP3 OH2 OT -0.834 15.9994 0 + 11175 WT1 3581 TIP3 H1 HT 0.417 1.008 0 + 11176 WT1 3581 TIP3 H2 HT 0.417 1.008 0 + 11177 WT1 3582 TIP3 OH2 OT -0.834 15.9994 0 + 11178 WT1 3582 TIP3 H1 HT 0.417 1.008 0 + 11179 WT1 3582 TIP3 H2 HT 0.417 1.008 0 + 11180 WT1 3583 TIP3 OH2 OT -0.834 15.9994 0 + 11181 WT1 3583 TIP3 H1 HT 0.417 1.008 0 + 11182 WT1 3583 TIP3 H2 HT 0.417 1.008 0 + 11183 WT1 3584 TIP3 OH2 OT -0.834 15.9994 0 + 11184 WT1 3584 TIP3 H1 HT 0.417 1.008 0 + 11185 WT1 3584 TIP3 H2 HT 0.417 1.008 0 + 11186 WT1 3585 TIP3 OH2 OT -0.834 15.9994 0 + 11187 WT1 3585 TIP3 H1 HT 0.417 1.008 0 + 11188 WT1 3585 TIP3 H2 HT 0.417 1.008 0 + 11189 WT1 3586 TIP3 OH2 OT -0.834 15.9994 0 + 11190 WT1 3586 TIP3 H1 HT 0.417 1.008 0 + 11191 WT1 3586 TIP3 H2 HT 0.417 1.008 0 + 11192 WT1 3587 TIP3 OH2 OT -0.834 15.9994 0 + 11193 WT1 3587 TIP3 H1 HT 0.417 1.008 0 + 11194 WT1 3587 TIP3 H2 HT 0.417 1.008 0 + 11195 WT1 3588 TIP3 OH2 OT -0.834 15.9994 0 + 11196 WT1 3588 TIP3 H1 HT 0.417 1.008 0 + 11197 WT1 3588 TIP3 H2 HT 0.417 1.008 0 + 11198 WT1 3589 TIP3 OH2 OT -0.834 15.9994 0 + 11199 WT1 3589 TIP3 H1 HT 0.417 1.008 0 + 11200 WT1 3589 TIP3 H2 HT 0.417 1.008 0 + 11201 WT1 3590 TIP3 OH2 OT -0.834 15.9994 0 + 11202 WT1 3590 TIP3 H1 HT 0.417 1.008 0 + 11203 WT1 3590 TIP3 H2 HT 0.417 1.008 0 + 11204 WT1 3591 TIP3 OH2 OT -0.834 15.9994 0 + 11205 WT1 3591 TIP3 H1 HT 0.417 1.008 0 + 11206 WT1 3591 TIP3 H2 HT 0.417 1.008 0 + 11207 WT1 3592 TIP3 OH2 OT -0.834 15.9994 0 + 11208 WT1 3592 TIP3 H1 HT 0.417 1.008 0 + 11209 WT1 3592 TIP3 H2 HT 0.417 1.008 0 + 11210 WT1 3593 TIP3 OH2 OT -0.834 15.9994 0 + 11211 WT1 3593 TIP3 H1 HT 0.417 1.008 0 + 11212 WT1 3593 TIP3 H2 HT 0.417 1.008 0 + 11213 WT1 3594 TIP3 OH2 OT -0.834 15.9994 0 + 11214 WT1 3594 TIP3 H1 HT 0.417 1.008 0 + 11215 WT1 3594 TIP3 H2 HT 0.417 1.008 0 + 11216 WT1 3595 TIP3 OH2 OT -0.834 15.9994 0 + 11217 WT1 3595 TIP3 H1 HT 0.417 1.008 0 + 11218 WT1 3595 TIP3 H2 HT 0.417 1.008 0 + 11219 WT1 3596 TIP3 OH2 OT -0.834 15.9994 0 + 11220 WT1 3596 TIP3 H1 HT 0.417 1.008 0 + 11221 WT1 3596 TIP3 H2 HT 0.417 1.008 0 + 11222 WT1 3597 TIP3 OH2 OT -0.834 15.9994 0 + 11223 WT1 3597 TIP3 H1 HT 0.417 1.008 0 + 11224 WT1 3597 TIP3 H2 HT 0.417 1.008 0 + 11225 WT1 3598 TIP3 OH2 OT -0.834 15.9994 0 + 11226 WT1 3598 TIP3 H1 HT 0.417 1.008 0 + 11227 WT1 3598 TIP3 H2 HT 0.417 1.008 0 + 11228 WT1 3599 TIP3 OH2 OT -0.834 15.9994 0 + 11229 WT1 3599 TIP3 H1 HT 0.417 1.008 0 + 11230 WT1 3599 TIP3 H2 HT 0.417 1.008 0 + 11231 WT1 3600 TIP3 OH2 OT -0.834 15.9994 0 + 11232 WT1 3600 TIP3 H1 HT 0.417 1.008 0 + 11233 WT1 3600 TIP3 H2 HT 0.417 1.008 0 + 11234 WT1 3601 TIP3 OH2 OT -0.834 15.9994 0 + 11235 WT1 3601 TIP3 H1 HT 0.417 1.008 0 + 11236 WT1 3601 TIP3 H2 HT 0.417 1.008 0 + 11237 WT1 3602 TIP3 OH2 OT -0.834 15.9994 0 + 11238 WT1 3602 TIP3 H1 HT 0.417 1.008 0 + 11239 WT1 3602 TIP3 H2 HT 0.417 1.008 0 + 11240 WT1 3603 TIP3 OH2 OT -0.834 15.9994 0 + 11241 WT1 3603 TIP3 H1 HT 0.417 1.008 0 + 11242 WT1 3603 TIP3 H2 HT 0.417 1.008 0 + 11243 WT1 3604 TIP3 OH2 OT -0.834 15.9994 0 + 11244 WT1 3604 TIP3 H1 HT 0.417 1.008 0 + 11245 WT1 3604 TIP3 H2 HT 0.417 1.008 0 + 11246 WT1 3605 TIP3 OH2 OT -0.834 15.9994 0 + 11247 WT1 3605 TIP3 H1 HT 0.417 1.008 0 + 11248 WT1 3605 TIP3 H2 HT 0.417 1.008 0 + 11249 WT1 3606 TIP3 OH2 OT -0.834 15.9994 0 + 11250 WT1 3606 TIP3 H1 HT 0.417 1.008 0 + 11251 WT1 3606 TIP3 H2 HT 0.417 1.008 0 + 11252 WT1 3607 TIP3 OH2 OT -0.834 15.9994 0 + 11253 WT1 3607 TIP3 H1 HT 0.417 1.008 0 + 11254 WT1 3607 TIP3 H2 HT 0.417 1.008 0 + 11255 WT1 3608 TIP3 OH2 OT -0.834 15.9994 0 + 11256 WT1 3608 TIP3 H1 HT 0.417 1.008 0 + 11257 WT1 3608 TIP3 H2 HT 0.417 1.008 0 + 11258 WT1 3609 TIP3 OH2 OT -0.834 15.9994 0 + 11259 WT1 3609 TIP3 H1 HT 0.417 1.008 0 + 11260 WT1 3609 TIP3 H2 HT 0.417 1.008 0 + 11261 WT1 3610 TIP3 OH2 OT -0.834 15.9994 0 + 11262 WT1 3610 TIP3 H1 HT 0.417 1.008 0 + 11263 WT1 3610 TIP3 H2 HT 0.417 1.008 0 + 11264 WT1 3611 TIP3 OH2 OT -0.834 15.9994 0 + 11265 WT1 3611 TIP3 H1 HT 0.417 1.008 0 + 11266 WT1 3611 TIP3 H2 HT 0.417 1.008 0 + 11267 WT1 3612 TIP3 OH2 OT -0.834 15.9994 0 + 11268 WT1 3612 TIP3 H1 HT 0.417 1.008 0 + 11269 WT1 3612 TIP3 H2 HT 0.417 1.008 0 + 11270 WT1 3613 TIP3 OH2 OT -0.834 15.9994 0 + 11271 WT1 3613 TIP3 H1 HT 0.417 1.008 0 + 11272 WT1 3613 TIP3 H2 HT 0.417 1.008 0 + 11273 WT1 3614 TIP3 OH2 OT -0.834 15.9994 0 + 11274 WT1 3614 TIP3 H1 HT 0.417 1.008 0 + 11275 WT1 3614 TIP3 H2 HT 0.417 1.008 0 + 11276 WT1 3615 TIP3 OH2 OT -0.834 15.9994 0 + 11277 WT1 3615 TIP3 H1 HT 0.417 1.008 0 + 11278 WT1 3615 TIP3 H2 HT 0.417 1.008 0 + 11279 WT1 3616 TIP3 OH2 OT -0.834 15.9994 0 + 11280 WT1 3616 TIP3 H1 HT 0.417 1.008 0 + 11281 WT1 3616 TIP3 H2 HT 0.417 1.008 0 + 11282 WT1 3617 TIP3 OH2 OT -0.834 15.9994 0 + 11283 WT1 3617 TIP3 H1 HT 0.417 1.008 0 + 11284 WT1 3617 TIP3 H2 HT 0.417 1.008 0 + 11285 WT1 3618 TIP3 OH2 OT -0.834 15.9994 0 + 11286 WT1 3618 TIP3 H1 HT 0.417 1.008 0 + 11287 WT1 3618 TIP3 H2 HT 0.417 1.008 0 + 11288 WT1 3619 TIP3 OH2 OT -0.834 15.9994 0 + 11289 WT1 3619 TIP3 H1 HT 0.417 1.008 0 + 11290 WT1 3619 TIP3 H2 HT 0.417 1.008 0 + 11291 WT1 3620 TIP3 OH2 OT -0.834 15.9994 0 + 11292 WT1 3620 TIP3 H1 HT 0.417 1.008 0 + 11293 WT1 3620 TIP3 H2 HT 0.417 1.008 0 + 11294 WT1 3621 TIP3 OH2 OT -0.834 15.9994 0 + 11295 WT1 3621 TIP3 H1 HT 0.417 1.008 0 + 11296 WT1 3621 TIP3 H2 HT 0.417 1.008 0 + 11297 WT1 3622 TIP3 OH2 OT -0.834 15.9994 0 + 11298 WT1 3622 TIP3 H1 HT 0.417 1.008 0 + 11299 WT1 3622 TIP3 H2 HT 0.417 1.008 0 + 11300 WT1 3623 TIP3 OH2 OT -0.834 15.9994 0 + 11301 WT1 3623 TIP3 H1 HT 0.417 1.008 0 + 11302 WT1 3623 TIP3 H2 HT 0.417 1.008 0 + 11303 WT1 3624 TIP3 OH2 OT -0.834 15.9994 0 + 11304 WT1 3624 TIP3 H1 HT 0.417 1.008 0 + 11305 WT1 3624 TIP3 H2 HT 0.417 1.008 0 + 11306 WT1 3625 TIP3 OH2 OT -0.834 15.9994 0 + 11307 WT1 3625 TIP3 H1 HT 0.417 1.008 0 + 11308 WT1 3625 TIP3 H2 HT 0.417 1.008 0 + 11309 WT1 3626 TIP3 OH2 OT -0.834 15.9994 0 + 11310 WT1 3626 TIP3 H1 HT 0.417 1.008 0 + 11311 WT1 3626 TIP3 H2 HT 0.417 1.008 0 + 11312 WT1 3627 TIP3 OH2 OT -0.834 15.9994 0 + 11313 WT1 3627 TIP3 H1 HT 0.417 1.008 0 + 11314 WT1 3627 TIP3 H2 HT 0.417 1.008 0 + 11315 WT1 3628 TIP3 OH2 OT -0.834 15.9994 0 + 11316 WT1 3628 TIP3 H1 HT 0.417 1.008 0 + 11317 WT1 3628 TIP3 H2 HT 0.417 1.008 0 + 11318 WT1 3629 TIP3 OH2 OT -0.834 15.9994 0 + 11319 WT1 3629 TIP3 H1 HT 0.417 1.008 0 + 11320 WT1 3629 TIP3 H2 HT 0.417 1.008 0 + 11321 WT1 3630 TIP3 OH2 OT -0.834 15.9994 0 + 11322 WT1 3630 TIP3 H1 HT 0.417 1.008 0 + 11323 WT1 3630 TIP3 H2 HT 0.417 1.008 0 + 11324 WT1 3631 TIP3 OH2 OT -0.834 15.9994 0 + 11325 WT1 3631 TIP3 H1 HT 0.417 1.008 0 + 11326 WT1 3631 TIP3 H2 HT 0.417 1.008 0 + 11327 WT1 3632 TIP3 OH2 OT -0.834 15.9994 0 + 11328 WT1 3632 TIP3 H1 HT 0.417 1.008 0 + 11329 WT1 3632 TIP3 H2 HT 0.417 1.008 0 + 11330 WT1 3633 TIP3 OH2 OT -0.834 15.9994 0 + 11331 WT1 3633 TIP3 H1 HT 0.417 1.008 0 + 11332 WT1 3633 TIP3 H2 HT 0.417 1.008 0 + 11333 WT1 3634 TIP3 OH2 OT -0.834 15.9994 0 + 11334 WT1 3634 TIP3 H1 HT 0.417 1.008 0 + 11335 WT1 3634 TIP3 H2 HT 0.417 1.008 0 + 11336 WT1 3635 TIP3 OH2 OT -0.834 15.9994 0 + 11337 WT1 3635 TIP3 H1 HT 0.417 1.008 0 + 11338 WT1 3635 TIP3 H2 HT 0.417 1.008 0 + 11339 WT1 3636 TIP3 OH2 OT -0.834 15.9994 0 + 11340 WT1 3636 TIP3 H1 HT 0.417 1.008 0 + 11341 WT1 3636 TIP3 H2 HT 0.417 1.008 0 + 11342 WT1 3637 TIP3 OH2 OT -0.834 15.9994 0 + 11343 WT1 3637 TIP3 H1 HT 0.417 1.008 0 + 11344 WT1 3637 TIP3 H2 HT 0.417 1.008 0 + 11345 WT1 3638 TIP3 OH2 OT -0.834 15.9994 0 + 11346 WT1 3638 TIP3 H1 HT 0.417 1.008 0 + 11347 WT1 3638 TIP3 H2 HT 0.417 1.008 0 + 11348 WT1 3639 TIP3 OH2 OT -0.834 15.9994 0 + 11349 WT1 3639 TIP3 H1 HT 0.417 1.008 0 + 11350 WT1 3639 TIP3 H2 HT 0.417 1.008 0 + 11351 WT1 3640 TIP3 OH2 OT -0.834 15.9994 0 + 11352 WT1 3640 TIP3 H1 HT 0.417 1.008 0 + 11353 WT1 3640 TIP3 H2 HT 0.417 1.008 0 + 11354 WT1 3641 TIP3 OH2 OT -0.834 15.9994 0 + 11355 WT1 3641 TIP3 H1 HT 0.417 1.008 0 + 11356 WT1 3641 TIP3 H2 HT 0.417 1.008 0 + 11357 WT1 3642 TIP3 OH2 OT -0.834 15.9994 0 + 11358 WT1 3642 TIP3 H1 HT 0.417 1.008 0 + 11359 WT1 3642 TIP3 H2 HT 0.417 1.008 0 + 11360 WT1 3643 TIP3 OH2 OT -0.834 15.9994 0 + 11361 WT1 3643 TIP3 H1 HT 0.417 1.008 0 + 11362 WT1 3643 TIP3 H2 HT 0.417 1.008 0 + 11363 WT1 3644 TIP3 OH2 OT -0.834 15.9994 0 + 11364 WT1 3644 TIP3 H1 HT 0.417 1.008 0 + 11365 WT1 3644 TIP3 H2 HT 0.417 1.008 0 + 11366 WT1 3646 TIP3 OH2 OT -0.834 15.9994 0 + 11367 WT1 3646 TIP3 H1 HT 0.417 1.008 0 + 11368 WT1 3646 TIP3 H2 HT 0.417 1.008 0 + 11369 WT1 3647 TIP3 OH2 OT -0.834 15.9994 0 + 11370 WT1 3647 TIP3 H1 HT 0.417 1.008 0 + 11371 WT1 3647 TIP3 H2 HT 0.417 1.008 0 + 11372 WT1 3648 TIP3 OH2 OT -0.834 15.9994 0 + 11373 WT1 3648 TIP3 H1 HT 0.417 1.008 0 + 11374 WT1 3648 TIP3 H2 HT 0.417 1.008 0 + 11375 WT1 3649 TIP3 OH2 OT -0.834 15.9994 0 + 11376 WT1 3649 TIP3 H1 HT 0.417 1.008 0 + 11377 WT1 3649 TIP3 H2 HT 0.417 1.008 0 + 11378 WT1 3650 TIP3 OH2 OT -0.834 15.9994 0 + 11379 WT1 3650 TIP3 H1 HT 0.417 1.008 0 + 11380 WT1 3650 TIP3 H2 HT 0.417 1.008 0 + 11381 WT1 3651 TIP3 OH2 OT -0.834 15.9994 0 + 11382 WT1 3651 TIP3 H1 HT 0.417 1.008 0 + 11383 WT1 3651 TIP3 H2 HT 0.417 1.008 0 + 11384 WT1 3652 TIP3 OH2 OT -0.834 15.9994 0 + 11385 WT1 3652 TIP3 H1 HT 0.417 1.008 0 + 11386 WT1 3652 TIP3 H2 HT 0.417 1.008 0 + 11387 WT1 3653 TIP3 OH2 OT -0.834 15.9994 0 + 11388 WT1 3653 TIP3 H1 HT 0.417 1.008 0 + 11389 WT1 3653 TIP3 H2 HT 0.417 1.008 0 + 11390 WT1 3654 TIP3 OH2 OT -0.834 15.9994 0 + 11391 WT1 3654 TIP3 H1 HT 0.417 1.008 0 + 11392 WT1 3654 TIP3 H2 HT 0.417 1.008 0 + 11393 WT1 3655 TIP3 OH2 OT -0.834 15.9994 0 + 11394 WT1 3655 TIP3 H1 HT 0.417 1.008 0 + 11395 WT1 3655 TIP3 H2 HT 0.417 1.008 0 + 11396 WT1 3656 TIP3 OH2 OT -0.834 15.9994 0 + 11397 WT1 3656 TIP3 H1 HT 0.417 1.008 0 + 11398 WT1 3656 TIP3 H2 HT 0.417 1.008 0 + 11399 WT1 3657 TIP3 OH2 OT -0.834 15.9994 0 + 11400 WT1 3657 TIP3 H1 HT 0.417 1.008 0 + 11401 WT1 3657 TIP3 H2 HT 0.417 1.008 0 + 11402 WT1 3658 TIP3 OH2 OT -0.834 15.9994 0 + 11403 WT1 3658 TIP3 H1 HT 0.417 1.008 0 + 11404 WT1 3658 TIP3 H2 HT 0.417 1.008 0 + 11405 WT1 3659 TIP3 OH2 OT -0.834 15.9994 0 + 11406 WT1 3659 TIP3 H1 HT 0.417 1.008 0 + 11407 WT1 3659 TIP3 H2 HT 0.417 1.008 0 + 11408 WT1 3660 TIP3 OH2 OT -0.834 15.9994 0 + 11409 WT1 3660 TIP3 H1 HT 0.417 1.008 0 + 11410 WT1 3660 TIP3 H2 HT 0.417 1.008 0 + 11411 WT1 3661 TIP3 OH2 OT -0.834 15.9994 0 + 11412 WT1 3661 TIP3 H1 HT 0.417 1.008 0 + 11413 WT1 3661 TIP3 H2 HT 0.417 1.008 0 + 11414 WT1 3662 TIP3 OH2 OT -0.834 15.9994 0 + 11415 WT1 3662 TIP3 H1 HT 0.417 1.008 0 + 11416 WT1 3662 TIP3 H2 HT 0.417 1.008 0 + 11417 WT1 3663 TIP3 OH2 OT -0.834 15.9994 0 + 11418 WT1 3663 TIP3 H1 HT 0.417 1.008 0 + 11419 WT1 3663 TIP3 H2 HT 0.417 1.008 0 + 11420 WT1 3665 TIP3 OH2 OT -0.834 15.9994 0 + 11421 WT1 3665 TIP3 H1 HT 0.417 1.008 0 + 11422 WT1 3665 TIP3 H2 HT 0.417 1.008 0 + 11423 WT1 3666 TIP3 OH2 OT -0.834 15.9994 0 + 11424 WT1 3666 TIP3 H1 HT 0.417 1.008 0 + 11425 WT1 3666 TIP3 H2 HT 0.417 1.008 0 + 11426 WT1 3667 TIP3 OH2 OT -0.834 15.9994 0 + 11427 WT1 3667 TIP3 H1 HT 0.417 1.008 0 + 11428 WT1 3667 TIP3 H2 HT 0.417 1.008 0 + 11429 WT1 3668 TIP3 OH2 OT -0.834 15.9994 0 + 11430 WT1 3668 TIP3 H1 HT 0.417 1.008 0 + 11431 WT1 3668 TIP3 H2 HT 0.417 1.008 0 + 11432 WT1 3670 TIP3 OH2 OT -0.834 15.9994 0 + 11433 WT1 3670 TIP3 H1 HT 0.417 1.008 0 + 11434 WT1 3670 TIP3 H2 HT 0.417 1.008 0 + 11435 WT1 3671 TIP3 OH2 OT -0.834 15.9994 0 + 11436 WT1 3671 TIP3 H1 HT 0.417 1.008 0 + 11437 WT1 3671 TIP3 H2 HT 0.417 1.008 0 + 11438 WT1 3672 TIP3 OH2 OT -0.834 15.9994 0 + 11439 WT1 3672 TIP3 H1 HT 0.417 1.008 0 + 11440 WT1 3672 TIP3 H2 HT 0.417 1.008 0 + 11441 WT1 3673 TIP3 OH2 OT -0.834 15.9994 0 + 11442 WT1 3673 TIP3 H1 HT 0.417 1.008 0 + 11443 WT1 3673 TIP3 H2 HT 0.417 1.008 0 + 11444 WT1 3674 TIP3 OH2 OT -0.834 15.9994 0 + 11445 WT1 3674 TIP3 H1 HT 0.417 1.008 0 + 11446 WT1 3674 TIP3 H2 HT 0.417 1.008 0 + 11447 WT1 3675 TIP3 OH2 OT -0.834 15.9994 0 + 11448 WT1 3675 TIP3 H1 HT 0.417 1.008 0 + 11449 WT1 3675 TIP3 H2 HT 0.417 1.008 0 + 11450 WT1 3676 TIP3 OH2 OT -0.834 15.9994 0 + 11451 WT1 3676 TIP3 H1 HT 0.417 1.008 0 + 11452 WT1 3676 TIP3 H2 HT 0.417 1.008 0 + 11453 WT1 3677 TIP3 OH2 OT -0.834 15.9994 0 + 11454 WT1 3677 TIP3 H1 HT 0.417 1.008 0 + 11455 WT1 3677 TIP3 H2 HT 0.417 1.008 0 + 11456 WT1 3678 TIP3 OH2 OT -0.834 15.9994 0 + 11457 WT1 3678 TIP3 H1 HT 0.417 1.008 0 + 11458 WT1 3678 TIP3 H2 HT 0.417 1.008 0 + 11459 WT1 3679 TIP3 OH2 OT -0.834 15.9994 0 + 11460 WT1 3679 TIP3 H1 HT 0.417 1.008 0 + 11461 WT1 3679 TIP3 H2 HT 0.417 1.008 0 + 11462 WT1 3680 TIP3 OH2 OT -0.834 15.9994 0 + 11463 WT1 3680 TIP3 H1 HT 0.417 1.008 0 + 11464 WT1 3680 TIP3 H2 HT 0.417 1.008 0 + 11465 WT1 3681 TIP3 OH2 OT -0.834 15.9994 0 + 11466 WT1 3681 TIP3 H1 HT 0.417 1.008 0 + 11467 WT1 3681 TIP3 H2 HT 0.417 1.008 0 + 11468 WT1 3682 TIP3 OH2 OT -0.834 15.9994 0 + 11469 WT1 3682 TIP3 H1 HT 0.417 1.008 0 + 11470 WT1 3682 TIP3 H2 HT 0.417 1.008 0 + 11471 WT1 3683 TIP3 OH2 OT -0.834 15.9994 0 + 11472 WT1 3683 TIP3 H1 HT 0.417 1.008 0 + 11473 WT1 3683 TIP3 H2 HT 0.417 1.008 0 + 11474 WT1 3684 TIP3 OH2 OT -0.834 15.9994 0 + 11475 WT1 3684 TIP3 H1 HT 0.417 1.008 0 + 11476 WT1 3684 TIP3 H2 HT 0.417 1.008 0 + 11477 WT1 3685 TIP3 OH2 OT -0.834 15.9994 0 + 11478 WT1 3685 TIP3 H1 HT 0.417 1.008 0 + 11479 WT1 3685 TIP3 H2 HT 0.417 1.008 0 + 11480 WT1 3686 TIP3 OH2 OT -0.834 15.9994 0 + 11481 WT1 3686 TIP3 H1 HT 0.417 1.008 0 + 11482 WT1 3686 TIP3 H2 HT 0.417 1.008 0 + 11483 WT1 3687 TIP3 OH2 OT -0.834 15.9994 0 + 11484 WT1 3687 TIP3 H1 HT 0.417 1.008 0 + 11485 WT1 3687 TIP3 H2 HT 0.417 1.008 0 + 11486 WT1 3688 TIP3 OH2 OT -0.834 15.9994 0 + 11487 WT1 3688 TIP3 H1 HT 0.417 1.008 0 + 11488 WT1 3688 TIP3 H2 HT 0.417 1.008 0 + 11489 WT1 3689 TIP3 OH2 OT -0.834 15.9994 0 + 11490 WT1 3689 TIP3 H1 HT 0.417 1.008 0 + 11491 WT1 3689 TIP3 H2 HT 0.417 1.008 0 + 11492 WT1 3690 TIP3 OH2 OT -0.834 15.9994 0 + 11493 WT1 3690 TIP3 H1 HT 0.417 1.008 0 + 11494 WT1 3690 TIP3 H2 HT 0.417 1.008 0 + 11495 WT1 3691 TIP3 OH2 OT -0.834 15.9994 0 + 11496 WT1 3691 TIP3 H1 HT 0.417 1.008 0 + 11497 WT1 3691 TIP3 H2 HT 0.417 1.008 0 + 11498 WT1 3692 TIP3 OH2 OT -0.834 15.9994 0 + 11499 WT1 3692 TIP3 H1 HT 0.417 1.008 0 + 11500 WT1 3692 TIP3 H2 HT 0.417 1.008 0 + 11501 WT1 3693 TIP3 OH2 OT -0.834 15.9994 0 + 11502 WT1 3693 TIP3 H1 HT 0.417 1.008 0 + 11503 WT1 3693 TIP3 H2 HT 0.417 1.008 0 + 11504 WT1 3694 TIP3 OH2 OT -0.834 15.9994 0 + 11505 WT1 3694 TIP3 H1 HT 0.417 1.008 0 + 11506 WT1 3694 TIP3 H2 HT 0.417 1.008 0 + 11507 WT1 3695 TIP3 OH2 OT -0.834 15.9994 0 + 11508 WT1 3695 TIP3 H1 HT 0.417 1.008 0 + 11509 WT1 3695 TIP3 H2 HT 0.417 1.008 0 + 11510 WT1 3696 TIP3 OH2 OT -0.834 15.9994 0 + 11511 WT1 3696 TIP3 H1 HT 0.417 1.008 0 + 11512 WT1 3696 TIP3 H2 HT 0.417 1.008 0 + 11513 WT1 3697 TIP3 OH2 OT -0.834 15.9994 0 + 11514 WT1 3697 TIP3 H1 HT 0.417 1.008 0 + 11515 WT1 3697 TIP3 H2 HT 0.417 1.008 0 + 11516 WT1 3698 TIP3 OH2 OT -0.834 15.9994 0 + 11517 WT1 3698 TIP3 H1 HT 0.417 1.008 0 + 11518 WT1 3698 TIP3 H2 HT 0.417 1.008 0 + 11519 WT1 3699 TIP3 OH2 OT -0.834 15.9994 0 + 11520 WT1 3699 TIP3 H1 HT 0.417 1.008 0 + 11521 WT1 3699 TIP3 H2 HT 0.417 1.008 0 + 11522 WT1 3700 TIP3 OH2 OT -0.834 15.9994 0 + 11523 WT1 3700 TIP3 H1 HT 0.417 1.008 0 + 11524 WT1 3700 TIP3 H2 HT 0.417 1.008 0 + 11525 WT1 3701 TIP3 OH2 OT -0.834 15.9994 0 + 11526 WT1 3701 TIP3 H1 HT 0.417 1.008 0 + 11527 WT1 3701 TIP3 H2 HT 0.417 1.008 0 + 11528 WT1 3702 TIP3 OH2 OT -0.834 15.9994 0 + 11529 WT1 3702 TIP3 H1 HT 0.417 1.008 0 + 11530 WT1 3702 TIP3 H2 HT 0.417 1.008 0 + 11531 WT1 3703 TIP3 OH2 OT -0.834 15.9994 0 + 11532 WT1 3703 TIP3 H1 HT 0.417 1.008 0 + 11533 WT1 3703 TIP3 H2 HT 0.417 1.008 0 + 11534 WT1 3704 TIP3 OH2 OT -0.834 15.9994 0 + 11535 WT1 3704 TIP3 H1 HT 0.417 1.008 0 + 11536 WT1 3704 TIP3 H2 HT 0.417 1.008 0 + 11537 WT1 3706 TIP3 OH2 OT -0.834 15.9994 0 + 11538 WT1 3706 TIP3 H1 HT 0.417 1.008 0 + 11539 WT1 3706 TIP3 H2 HT 0.417 1.008 0 + 11540 WT1 3707 TIP3 OH2 OT -0.834 15.9994 0 + 11541 WT1 3707 TIP3 H1 HT 0.417 1.008 0 + 11542 WT1 3707 TIP3 H2 HT 0.417 1.008 0 + 11543 WT1 3708 TIP3 OH2 OT -0.834 15.9994 0 + 11544 WT1 3708 TIP3 H1 HT 0.417 1.008 0 + 11545 WT1 3708 TIP3 H2 HT 0.417 1.008 0 + 11546 WT1 3710 TIP3 OH2 OT -0.834 15.9994 0 + 11547 WT1 3710 TIP3 H1 HT 0.417 1.008 0 + 11548 WT1 3710 TIP3 H2 HT 0.417 1.008 0 + 11549 WT1 3711 TIP3 OH2 OT -0.834 15.9994 0 + 11550 WT1 3711 TIP3 H1 HT 0.417 1.008 0 + 11551 WT1 3711 TIP3 H2 HT 0.417 1.008 0 + 11552 WT1 3712 TIP3 OH2 OT -0.834 15.9994 0 + 11553 WT1 3712 TIP3 H1 HT 0.417 1.008 0 + 11554 WT1 3712 TIP3 H2 HT 0.417 1.008 0 + 11555 WT1 3713 TIP3 OH2 OT -0.834 15.9994 0 + 11556 WT1 3713 TIP3 H1 HT 0.417 1.008 0 + 11557 WT1 3713 TIP3 H2 HT 0.417 1.008 0 + 11558 WT1 3714 TIP3 OH2 OT -0.834 15.9994 0 + 11559 WT1 3714 TIP3 H1 HT 0.417 1.008 0 + 11560 WT1 3714 TIP3 H2 HT 0.417 1.008 0 + 11561 WT1 3715 TIP3 OH2 OT -0.834 15.9994 0 + 11562 WT1 3715 TIP3 H1 HT 0.417 1.008 0 + 11563 WT1 3715 TIP3 H2 HT 0.417 1.008 0 + 11564 WT1 3716 TIP3 OH2 OT -0.834 15.9994 0 + 11565 WT1 3716 TIP3 H1 HT 0.417 1.008 0 + 11566 WT1 3716 TIP3 H2 HT 0.417 1.008 0 + 11567 WT1 3717 TIP3 OH2 OT -0.834 15.9994 0 + 11568 WT1 3717 TIP3 H1 HT 0.417 1.008 0 + 11569 WT1 3717 TIP3 H2 HT 0.417 1.008 0 + 11570 WT1 3718 TIP3 OH2 OT -0.834 15.9994 0 + 11571 WT1 3718 TIP3 H1 HT 0.417 1.008 0 + 11572 WT1 3718 TIP3 H2 HT 0.417 1.008 0 + 11573 WT1 3719 TIP3 OH2 OT -0.834 15.9994 0 + 11574 WT1 3719 TIP3 H1 HT 0.417 1.008 0 + 11575 WT1 3719 TIP3 H2 HT 0.417 1.008 0 + 11576 WT1 3720 TIP3 OH2 OT -0.834 15.9994 0 + 11577 WT1 3720 TIP3 H1 HT 0.417 1.008 0 + 11578 WT1 3720 TIP3 H2 HT 0.417 1.008 0 + 11579 WT1 3721 TIP3 OH2 OT -0.834 15.9994 0 + 11580 WT1 3721 TIP3 H1 HT 0.417 1.008 0 + 11581 WT1 3721 TIP3 H2 HT 0.417 1.008 0 + 11582 WT1 3722 TIP3 OH2 OT -0.834 15.9994 0 + 11583 WT1 3722 TIP3 H1 HT 0.417 1.008 0 + 11584 WT1 3722 TIP3 H2 HT 0.417 1.008 0 + 11585 WT1 3723 TIP3 OH2 OT -0.834 15.9994 0 + 11586 WT1 3723 TIP3 H1 HT 0.417 1.008 0 + 11587 WT1 3723 TIP3 H2 HT 0.417 1.008 0 + 11588 WT1 3724 TIP3 OH2 OT -0.834 15.9994 0 + 11589 WT1 3724 TIP3 H1 HT 0.417 1.008 0 + 11590 WT1 3724 TIP3 H2 HT 0.417 1.008 0 + 11591 WT1 3726 TIP3 OH2 OT -0.834 15.9994 0 + 11592 WT1 3726 TIP3 H1 HT 0.417 1.008 0 + 11593 WT1 3726 TIP3 H2 HT 0.417 1.008 0 + 11594 WT1 3727 TIP3 OH2 OT -0.834 15.9994 0 + 11595 WT1 3727 TIP3 H1 HT 0.417 1.008 0 + 11596 WT1 3727 TIP3 H2 HT 0.417 1.008 0 + 11597 WT1 3728 TIP3 OH2 OT -0.834 15.9994 0 + 11598 WT1 3728 TIP3 H1 HT 0.417 1.008 0 + 11599 WT1 3728 TIP3 H2 HT 0.417 1.008 0 + 11600 WT1 3729 TIP3 OH2 OT -0.834 15.9994 0 + 11601 WT1 3729 TIP3 H1 HT 0.417 1.008 0 + 11602 WT1 3729 TIP3 H2 HT 0.417 1.008 0 + 11603 WT1 3731 TIP3 OH2 OT -0.834 15.9994 0 + 11604 WT1 3731 TIP3 H1 HT 0.417 1.008 0 + 11605 WT1 3731 TIP3 H2 HT 0.417 1.008 0 + 11606 WT1 3733 TIP3 OH2 OT -0.834 15.9994 0 + 11607 WT1 3733 TIP3 H1 HT 0.417 1.008 0 + 11608 WT1 3733 TIP3 H2 HT 0.417 1.008 0 + 11609 WT1 3734 TIP3 OH2 OT -0.834 15.9994 0 + 11610 WT1 3734 TIP3 H1 HT 0.417 1.008 0 + 11611 WT1 3734 TIP3 H2 HT 0.417 1.008 0 + 11612 WT1 3735 TIP3 OH2 OT -0.834 15.9994 0 + 11613 WT1 3735 TIP3 H1 HT 0.417 1.008 0 + 11614 WT1 3735 TIP3 H2 HT 0.417 1.008 0 + 11615 WT1 3736 TIP3 OH2 OT -0.834 15.9994 0 + 11616 WT1 3736 TIP3 H1 HT 0.417 1.008 0 + 11617 WT1 3736 TIP3 H2 HT 0.417 1.008 0 + 11618 WT1 3737 TIP3 OH2 OT -0.834 15.9994 0 + 11619 WT1 3737 TIP3 H1 HT 0.417 1.008 0 + 11620 WT1 3737 TIP3 H2 HT 0.417 1.008 0 + 11621 WT1 3738 TIP3 OH2 OT -0.834 15.9994 0 + 11622 WT1 3738 TIP3 H1 HT 0.417 1.008 0 + 11623 WT1 3738 TIP3 H2 HT 0.417 1.008 0 + 11624 WT1 3739 TIP3 OH2 OT -0.834 15.9994 0 + 11625 WT1 3739 TIP3 H1 HT 0.417 1.008 0 + 11626 WT1 3739 TIP3 H2 HT 0.417 1.008 0 + 11627 WT1 3740 TIP3 OH2 OT -0.834 15.9994 0 + 11628 WT1 3740 TIP3 H1 HT 0.417 1.008 0 + 11629 WT1 3740 TIP3 H2 HT 0.417 1.008 0 + 11630 WT1 3741 TIP3 OH2 OT -0.834 15.9994 0 + 11631 WT1 3741 TIP3 H1 HT 0.417 1.008 0 + 11632 WT1 3741 TIP3 H2 HT 0.417 1.008 0 + 11633 WT1 3742 TIP3 OH2 OT -0.834 15.9994 0 + 11634 WT1 3742 TIP3 H1 HT 0.417 1.008 0 + 11635 WT1 3742 TIP3 H2 HT 0.417 1.008 0 + 11636 WT1 3743 TIP3 OH2 OT -0.834 15.9994 0 + 11637 WT1 3743 TIP3 H1 HT 0.417 1.008 0 + 11638 WT1 3743 TIP3 H2 HT 0.417 1.008 0 + 11639 WT1 3745 TIP3 OH2 OT -0.834 15.9994 0 + 11640 WT1 3745 TIP3 H1 HT 0.417 1.008 0 + 11641 WT1 3745 TIP3 H2 HT 0.417 1.008 0 + 11642 WT1 3746 TIP3 OH2 OT -0.834 15.9994 0 + 11643 WT1 3746 TIP3 H1 HT 0.417 1.008 0 + 11644 WT1 3746 TIP3 H2 HT 0.417 1.008 0 + 11645 WT1 3748 TIP3 OH2 OT -0.834 15.9994 0 + 11646 WT1 3748 TIP3 H1 HT 0.417 1.008 0 + 11647 WT1 3748 TIP3 H2 HT 0.417 1.008 0 + 11648 WT1 3750 TIP3 OH2 OT -0.834 15.9994 0 + 11649 WT1 3750 TIP3 H1 HT 0.417 1.008 0 + 11650 WT1 3750 TIP3 H2 HT 0.417 1.008 0 + 11651 WT1 3751 TIP3 OH2 OT -0.834 15.9994 0 + 11652 WT1 3751 TIP3 H1 HT 0.417 1.008 0 + 11653 WT1 3751 TIP3 H2 HT 0.417 1.008 0 + 11654 WT1 3752 TIP3 OH2 OT -0.834 15.9994 0 + 11655 WT1 3752 TIP3 H1 HT 0.417 1.008 0 + 11656 WT1 3752 TIP3 H2 HT 0.417 1.008 0 + 11657 WT1 3753 TIP3 OH2 OT -0.834 15.9994 0 + 11658 WT1 3753 TIP3 H1 HT 0.417 1.008 0 + 11659 WT1 3753 TIP3 H2 HT 0.417 1.008 0 + 11660 WT1 3754 TIP3 OH2 OT -0.834 15.9994 0 + 11661 WT1 3754 TIP3 H1 HT 0.417 1.008 0 + 11662 WT1 3754 TIP3 H2 HT 0.417 1.008 0 + 11663 WT1 3755 TIP3 OH2 OT -0.834 15.9994 0 + 11664 WT1 3755 TIP3 H1 HT 0.417 1.008 0 + 11665 WT1 3755 TIP3 H2 HT 0.417 1.008 0 + 11666 WT1 3756 TIP3 OH2 OT -0.834 15.9994 0 + 11667 WT1 3756 TIP3 H1 HT 0.417 1.008 0 + 11668 WT1 3756 TIP3 H2 HT 0.417 1.008 0 + 11669 WT1 3757 TIP3 OH2 OT -0.834 15.9994 0 + 11670 WT1 3757 TIP3 H1 HT 0.417 1.008 0 + 11671 WT1 3757 TIP3 H2 HT 0.417 1.008 0 + 11672 WT1 3758 TIP3 OH2 OT -0.834 15.9994 0 + 11673 WT1 3758 TIP3 H1 HT 0.417 1.008 0 + 11674 WT1 3758 TIP3 H2 HT 0.417 1.008 0 + 11675 WT1 3759 TIP3 OH2 OT -0.834 15.9994 0 + 11676 WT1 3759 TIP3 H1 HT 0.417 1.008 0 + 11677 WT1 3759 TIP3 H2 HT 0.417 1.008 0 + 11678 WT1 3760 TIP3 OH2 OT -0.834 15.9994 0 + 11679 WT1 3760 TIP3 H1 HT 0.417 1.008 0 + 11680 WT1 3760 TIP3 H2 HT 0.417 1.008 0 + 11681 WT1 3761 TIP3 OH2 OT -0.834 15.9994 0 + 11682 WT1 3761 TIP3 H1 HT 0.417 1.008 0 + 11683 WT1 3761 TIP3 H2 HT 0.417 1.008 0 + 11684 WT1 3762 TIP3 OH2 OT -0.834 15.9994 0 + 11685 WT1 3762 TIP3 H1 HT 0.417 1.008 0 + 11686 WT1 3762 TIP3 H2 HT 0.417 1.008 0 + 11687 WT1 3763 TIP3 OH2 OT -0.834 15.9994 0 + 11688 WT1 3763 TIP3 H1 HT 0.417 1.008 0 + 11689 WT1 3763 TIP3 H2 HT 0.417 1.008 0 + 11690 WT1 3764 TIP3 OH2 OT -0.834 15.9994 0 + 11691 WT1 3764 TIP3 H1 HT 0.417 1.008 0 + 11692 WT1 3764 TIP3 H2 HT 0.417 1.008 0 + 11693 WT1 3765 TIP3 OH2 OT -0.834 15.9994 0 + 11694 WT1 3765 TIP3 H1 HT 0.417 1.008 0 + 11695 WT1 3765 TIP3 H2 HT 0.417 1.008 0 + 11696 WT1 3768 TIP3 OH2 OT -0.834 15.9994 0 + 11697 WT1 3768 TIP3 H1 HT 0.417 1.008 0 + 11698 WT1 3768 TIP3 H2 HT 0.417 1.008 0 + 11699 WT1 3769 TIP3 OH2 OT -0.834 15.9994 0 + 11700 WT1 3769 TIP3 H1 HT 0.417 1.008 0 + 11701 WT1 3769 TIP3 H2 HT 0.417 1.008 0 + 11702 WT1 3770 TIP3 OH2 OT -0.834 15.9994 0 + 11703 WT1 3770 TIP3 H1 HT 0.417 1.008 0 + 11704 WT1 3770 TIP3 H2 HT 0.417 1.008 0 + 11705 WT1 3772 TIP3 OH2 OT -0.834 15.9994 0 + 11706 WT1 3772 TIP3 H1 HT 0.417 1.008 0 + 11707 WT1 3772 TIP3 H2 HT 0.417 1.008 0 + 11708 WT1 3773 TIP3 OH2 OT -0.834 15.9994 0 + 11709 WT1 3773 TIP3 H1 HT 0.417 1.008 0 + 11710 WT1 3773 TIP3 H2 HT 0.417 1.008 0 + 11711 WT1 3775 TIP3 OH2 OT -0.834 15.9994 0 + 11712 WT1 3775 TIP3 H1 HT 0.417 1.008 0 + 11713 WT1 3775 TIP3 H2 HT 0.417 1.008 0 + 11714 WT1 3776 TIP3 OH2 OT -0.834 15.9994 0 + 11715 WT1 3776 TIP3 H1 HT 0.417 1.008 0 + 11716 WT1 3776 TIP3 H2 HT 0.417 1.008 0 + 11717 WT1 3777 TIP3 OH2 OT -0.834 15.9994 0 + 11718 WT1 3777 TIP3 H1 HT 0.417 1.008 0 + 11719 WT1 3777 TIP3 H2 HT 0.417 1.008 0 + 11720 WT1 3779 TIP3 OH2 OT -0.834 15.9994 0 + 11721 WT1 3779 TIP3 H1 HT 0.417 1.008 0 + 11722 WT1 3779 TIP3 H2 HT 0.417 1.008 0 + 11723 WT1 3780 TIP3 OH2 OT -0.834 15.9994 0 + 11724 WT1 3780 TIP3 H1 HT 0.417 1.008 0 + 11725 WT1 3780 TIP3 H2 HT 0.417 1.008 0 + 11726 WT1 3781 TIP3 OH2 OT -0.834 15.9994 0 + 11727 WT1 3781 TIP3 H1 HT 0.417 1.008 0 + 11728 WT1 3781 TIP3 H2 HT 0.417 1.008 0 + 11729 WT1 3782 TIP3 OH2 OT -0.834 15.9994 0 + 11730 WT1 3782 TIP3 H1 HT 0.417 1.008 0 + 11731 WT1 3782 TIP3 H2 HT 0.417 1.008 0 + 11732 WT1 3783 TIP3 OH2 OT -0.834 15.9994 0 + 11733 WT1 3783 TIP3 H1 HT 0.417 1.008 0 + 11734 WT1 3783 TIP3 H2 HT 0.417 1.008 0 + 11735 WT1 3784 TIP3 OH2 OT -0.834 15.9994 0 + 11736 WT1 3784 TIP3 H1 HT 0.417 1.008 0 + 11737 WT1 3784 TIP3 H2 HT 0.417 1.008 0 + 11738 WT1 3785 TIP3 OH2 OT -0.834 15.9994 0 + 11739 WT1 3785 TIP3 H1 HT 0.417 1.008 0 + 11740 WT1 3785 TIP3 H2 HT 0.417 1.008 0 + 11741 WT1 3786 TIP3 OH2 OT -0.834 15.9994 0 + 11742 WT1 3786 TIP3 H1 HT 0.417 1.008 0 + 11743 WT1 3786 TIP3 H2 HT 0.417 1.008 0 + 11744 WT1 3787 TIP3 OH2 OT -0.834 15.9994 0 + 11745 WT1 3787 TIP3 H1 HT 0.417 1.008 0 + 11746 WT1 3787 TIP3 H2 HT 0.417 1.008 0 + 11747 WT1 3788 TIP3 OH2 OT -0.834 15.9994 0 + 11748 WT1 3788 TIP3 H1 HT 0.417 1.008 0 + 11749 WT1 3788 TIP3 H2 HT 0.417 1.008 0 + 11750 WT1 3790 TIP3 OH2 OT -0.834 15.9994 0 + 11751 WT1 3790 TIP3 H1 HT 0.417 1.008 0 + 11752 WT1 3790 TIP3 H2 HT 0.417 1.008 0 + 11753 WT1 3792 TIP3 OH2 OT -0.834 15.9994 0 + 11754 WT1 3792 TIP3 H1 HT 0.417 1.008 0 + 11755 WT1 3792 TIP3 H2 HT 0.417 1.008 0 + 11756 WT1 3794 TIP3 OH2 OT -0.834 15.9994 0 + 11757 WT1 3794 TIP3 H1 HT 0.417 1.008 0 + 11758 WT1 3794 TIP3 H2 HT 0.417 1.008 0 + 11759 WT1 3795 TIP3 OH2 OT -0.834 15.9994 0 + 11760 WT1 3795 TIP3 H1 HT 0.417 1.008 0 + 11761 WT1 3795 TIP3 H2 HT 0.417 1.008 0 + 11762 WT1 3796 TIP3 OH2 OT -0.834 15.9994 0 + 11763 WT1 3796 TIP3 H1 HT 0.417 1.008 0 + 11764 WT1 3796 TIP3 H2 HT 0.417 1.008 0 + 11765 WT1 3797 TIP3 OH2 OT -0.834 15.9994 0 + 11766 WT1 3797 TIP3 H1 HT 0.417 1.008 0 + 11767 WT1 3797 TIP3 H2 HT 0.417 1.008 0 + 11768 WT1 3798 TIP3 OH2 OT -0.834 15.9994 0 + 11769 WT1 3798 TIP3 H1 HT 0.417 1.008 0 + 11770 WT1 3798 TIP3 H2 HT 0.417 1.008 0 + 11771 WT1 3799 TIP3 OH2 OT -0.834 15.9994 0 + 11772 WT1 3799 TIP3 H1 HT 0.417 1.008 0 + 11773 WT1 3799 TIP3 H2 HT 0.417 1.008 0 + 11774 WT1 3800 TIP3 OH2 OT -0.834 15.9994 0 + 11775 WT1 3800 TIP3 H1 HT 0.417 1.008 0 + 11776 WT1 3800 TIP3 H2 HT 0.417 1.008 0 + 11777 WT1 3801 TIP3 OH2 OT -0.834 15.9994 0 + 11778 WT1 3801 TIP3 H1 HT 0.417 1.008 0 + 11779 WT1 3801 TIP3 H2 HT 0.417 1.008 0 + 11780 WT1 3802 TIP3 OH2 OT -0.834 15.9994 0 + 11781 WT1 3802 TIP3 H1 HT 0.417 1.008 0 + 11782 WT1 3802 TIP3 H2 HT 0.417 1.008 0 + 11783 WT1 3803 TIP3 OH2 OT -0.834 15.9994 0 + 11784 WT1 3803 TIP3 H1 HT 0.417 1.008 0 + 11785 WT1 3803 TIP3 H2 HT 0.417 1.008 0 + 11786 WT1 3804 TIP3 OH2 OT -0.834 15.9994 0 + 11787 WT1 3804 TIP3 H1 HT 0.417 1.008 0 + 11788 WT1 3804 TIP3 H2 HT 0.417 1.008 0 + 11789 WT1 3805 TIP3 OH2 OT -0.834 15.9994 0 + 11790 WT1 3805 TIP3 H1 HT 0.417 1.008 0 + 11791 WT1 3805 TIP3 H2 HT 0.417 1.008 0 + 11792 WT1 3806 TIP3 OH2 OT -0.834 15.9994 0 + 11793 WT1 3806 TIP3 H1 HT 0.417 1.008 0 + 11794 WT1 3806 TIP3 H2 HT 0.417 1.008 0 + 11795 WT1 3807 TIP3 OH2 OT -0.834 15.9994 0 + 11796 WT1 3807 TIP3 H1 HT 0.417 1.008 0 + 11797 WT1 3807 TIP3 H2 HT 0.417 1.008 0 + 11798 WT1 3808 TIP3 OH2 OT -0.834 15.9994 0 + 11799 WT1 3808 TIP3 H1 HT 0.417 1.008 0 + 11800 WT1 3808 TIP3 H2 HT 0.417 1.008 0 + 11801 WT1 3809 TIP3 OH2 OT -0.834 15.9994 0 + 11802 WT1 3809 TIP3 H1 HT 0.417 1.008 0 + 11803 WT1 3809 TIP3 H2 HT 0.417 1.008 0 + 11804 WT1 3811 TIP3 OH2 OT -0.834 15.9994 0 + 11805 WT1 3811 TIP3 H1 HT 0.417 1.008 0 + 11806 WT1 3811 TIP3 H2 HT 0.417 1.008 0 + 11807 WT1 3813 TIP3 OH2 OT -0.834 15.9994 0 + 11808 WT1 3813 TIP3 H1 HT 0.417 1.008 0 + 11809 WT1 3813 TIP3 H2 HT 0.417 1.008 0 + 11810 WT1 3814 TIP3 OH2 OT -0.834 15.9994 0 + 11811 WT1 3814 TIP3 H1 HT 0.417 1.008 0 + 11812 WT1 3814 TIP3 H2 HT 0.417 1.008 0 + 11813 WT1 3815 TIP3 OH2 OT -0.834 15.9994 0 + 11814 WT1 3815 TIP3 H1 HT 0.417 1.008 0 + 11815 WT1 3815 TIP3 H2 HT 0.417 1.008 0 + 11816 WT1 3816 TIP3 OH2 OT -0.834 15.9994 0 + 11817 WT1 3816 TIP3 H1 HT 0.417 1.008 0 + 11818 WT1 3816 TIP3 H2 HT 0.417 1.008 0 + 11819 WT1 3817 TIP3 OH2 OT -0.834 15.9994 0 + 11820 WT1 3817 TIP3 H1 HT 0.417 1.008 0 + 11821 WT1 3817 TIP3 H2 HT 0.417 1.008 0 + 11822 WT1 3818 TIP3 OH2 OT -0.834 15.9994 0 + 11823 WT1 3818 TIP3 H1 HT 0.417 1.008 0 + 11824 WT1 3818 TIP3 H2 HT 0.417 1.008 0 + 11825 WT1 3819 TIP3 OH2 OT -0.834 15.9994 0 + 11826 WT1 3819 TIP3 H1 HT 0.417 1.008 0 + 11827 WT1 3819 TIP3 H2 HT 0.417 1.008 0 + 11828 WT1 3820 TIP3 OH2 OT -0.834 15.9994 0 + 11829 WT1 3820 TIP3 H1 HT 0.417 1.008 0 + 11830 WT1 3820 TIP3 H2 HT 0.417 1.008 0 + 11831 WT1 3821 TIP3 OH2 OT -0.834 15.9994 0 + 11832 WT1 3821 TIP3 H1 HT 0.417 1.008 0 + 11833 WT1 3821 TIP3 H2 HT 0.417 1.008 0 + 11834 WT1 3822 TIP3 OH2 OT -0.834 15.9994 0 + 11835 WT1 3822 TIP3 H1 HT 0.417 1.008 0 + 11836 WT1 3822 TIP3 H2 HT 0.417 1.008 0 + 11837 WT1 3823 TIP3 OH2 OT -0.834 15.9994 0 + 11838 WT1 3823 TIP3 H1 HT 0.417 1.008 0 + 11839 WT1 3823 TIP3 H2 HT 0.417 1.008 0 + 11840 WT1 3824 TIP3 OH2 OT -0.834 15.9994 0 + 11841 WT1 3824 TIP3 H1 HT 0.417 1.008 0 + 11842 WT1 3824 TIP3 H2 HT 0.417 1.008 0 + 11843 WT1 3825 TIP3 OH2 OT -0.834 15.9994 0 + 11844 WT1 3825 TIP3 H1 HT 0.417 1.008 0 + 11845 WT1 3825 TIP3 H2 HT 0.417 1.008 0 + 11846 WT1 3826 TIP3 OH2 OT -0.834 15.9994 0 + 11847 WT1 3826 TIP3 H1 HT 0.417 1.008 0 + 11848 WT1 3826 TIP3 H2 HT 0.417 1.008 0 + 11849 WT1 3827 TIP3 OH2 OT -0.834 15.9994 0 + 11850 WT1 3827 TIP3 H1 HT 0.417 1.008 0 + 11851 WT1 3827 TIP3 H2 HT 0.417 1.008 0 + 11852 WT1 3828 TIP3 OH2 OT -0.834 15.9994 0 + 11853 WT1 3828 TIP3 H1 HT 0.417 1.008 0 + 11854 WT1 3828 TIP3 H2 HT 0.417 1.008 0 + 11855 WT1 3829 TIP3 OH2 OT -0.834 15.9994 0 + 11856 WT1 3829 TIP3 H1 HT 0.417 1.008 0 + 11857 WT1 3829 TIP3 H2 HT 0.417 1.008 0 + 11858 WT1 3830 TIP3 OH2 OT -0.834 15.9994 0 + 11859 WT1 3830 TIP3 H1 HT 0.417 1.008 0 + 11860 WT1 3830 TIP3 H2 HT 0.417 1.008 0 + 11861 WT1 3832 TIP3 OH2 OT -0.834 15.9994 0 + 11862 WT1 3832 TIP3 H1 HT 0.417 1.008 0 + 11863 WT1 3832 TIP3 H2 HT 0.417 1.008 0 + 11864 WT1 3834 TIP3 OH2 OT -0.834 15.9994 0 + 11865 WT1 3834 TIP3 H1 HT 0.417 1.008 0 + 11866 WT1 3834 TIP3 H2 HT 0.417 1.008 0 + 11867 WT1 3835 TIP3 OH2 OT -0.834 15.9994 0 + 11868 WT1 3835 TIP3 H1 HT 0.417 1.008 0 + 11869 WT1 3835 TIP3 H2 HT 0.417 1.008 0 + 11870 WT1 3836 TIP3 OH2 OT -0.834 15.9994 0 + 11871 WT1 3836 TIP3 H1 HT 0.417 1.008 0 + 11872 WT1 3836 TIP3 H2 HT 0.417 1.008 0 + 11873 WT1 3837 TIP3 OH2 OT -0.834 15.9994 0 + 11874 WT1 3837 TIP3 H1 HT 0.417 1.008 0 + 11875 WT1 3837 TIP3 H2 HT 0.417 1.008 0 + 11876 WT1 3839 TIP3 OH2 OT -0.834 15.9994 0 + 11877 WT1 3839 TIP3 H1 HT 0.417 1.008 0 + 11878 WT1 3839 TIP3 H2 HT 0.417 1.008 0 + 11879 WT1 3841 TIP3 OH2 OT -0.834 15.9994 0 + 11880 WT1 3841 TIP3 H1 HT 0.417 1.008 0 + 11881 WT1 3841 TIP3 H2 HT 0.417 1.008 0 + 11882 WT1 3843 TIP3 OH2 OT -0.834 15.9994 0 + 11883 WT1 3843 TIP3 H1 HT 0.417 1.008 0 + 11884 WT1 3843 TIP3 H2 HT 0.417 1.008 0 + 11885 WT1 3844 TIP3 OH2 OT -0.834 15.9994 0 + 11886 WT1 3844 TIP3 H1 HT 0.417 1.008 0 + 11887 WT1 3844 TIP3 H2 HT 0.417 1.008 0 + 11888 WT1 3845 TIP3 OH2 OT -0.834 15.9994 0 + 11889 WT1 3845 TIP3 H1 HT 0.417 1.008 0 + 11890 WT1 3845 TIP3 H2 HT 0.417 1.008 0 + 11891 WT1 3846 TIP3 OH2 OT -0.834 15.9994 0 + 11892 WT1 3846 TIP3 H1 HT 0.417 1.008 0 + 11893 WT1 3846 TIP3 H2 HT 0.417 1.008 0 + 11894 WT1 3847 TIP3 OH2 OT -0.834 15.9994 0 + 11895 WT1 3847 TIP3 H1 HT 0.417 1.008 0 + 11896 WT1 3847 TIP3 H2 HT 0.417 1.008 0 + 11897 WT1 3848 TIP3 OH2 OT -0.834 15.9994 0 + 11898 WT1 3848 TIP3 H1 HT 0.417 1.008 0 + 11899 WT1 3848 TIP3 H2 HT 0.417 1.008 0 + 11900 WT1 3849 TIP3 OH2 OT -0.834 15.9994 0 + 11901 WT1 3849 TIP3 H1 HT 0.417 1.008 0 + 11902 WT1 3849 TIP3 H2 HT 0.417 1.008 0 + 11903 WT1 3851 TIP3 OH2 OT -0.834 15.9994 0 + 11904 WT1 3851 TIP3 H1 HT 0.417 1.008 0 + 11905 WT1 3851 TIP3 H2 HT 0.417 1.008 0 + 11906 WT1 3852 TIP3 OH2 OT -0.834 15.9994 0 + 11907 WT1 3852 TIP3 H1 HT 0.417 1.008 0 + 11908 WT1 3852 TIP3 H2 HT 0.417 1.008 0 + 11909 WT1 3853 TIP3 OH2 OT -0.834 15.9994 0 + 11910 WT1 3853 TIP3 H1 HT 0.417 1.008 0 + 11911 WT1 3853 TIP3 H2 HT 0.417 1.008 0 + 11912 WT1 3854 TIP3 OH2 OT -0.834 15.9994 0 + 11913 WT1 3854 TIP3 H1 HT 0.417 1.008 0 + 11914 WT1 3854 TIP3 H2 HT 0.417 1.008 0 + 11915 WT1 3855 TIP3 OH2 OT -0.834 15.9994 0 + 11916 WT1 3855 TIP3 H1 HT 0.417 1.008 0 + 11917 WT1 3855 TIP3 H2 HT 0.417 1.008 0 + 11918 WT1 3856 TIP3 OH2 OT -0.834 15.9994 0 + 11919 WT1 3856 TIP3 H1 HT 0.417 1.008 0 + 11920 WT1 3856 TIP3 H2 HT 0.417 1.008 0 + 11921 WT1 3857 TIP3 OH2 OT -0.834 15.9994 0 + 11922 WT1 3857 TIP3 H1 HT 0.417 1.008 0 + 11923 WT1 3857 TIP3 H2 HT 0.417 1.008 0 + 11924 WT1 3858 TIP3 OH2 OT -0.834 15.9994 0 + 11925 WT1 3858 TIP3 H1 HT 0.417 1.008 0 + 11926 WT1 3858 TIP3 H2 HT 0.417 1.008 0 + 11927 WT1 3859 TIP3 OH2 OT -0.834 15.9994 0 + 11928 WT1 3859 TIP3 H1 HT 0.417 1.008 0 + 11929 WT1 3859 TIP3 H2 HT 0.417 1.008 0 + 11930 WT1 3860 TIP3 OH2 OT -0.834 15.9994 0 + 11931 WT1 3860 TIP3 H1 HT 0.417 1.008 0 + 11932 WT1 3860 TIP3 H2 HT 0.417 1.008 0 + 11933 WT1 3861 TIP3 OH2 OT -0.834 15.9994 0 + 11934 WT1 3861 TIP3 H1 HT 0.417 1.008 0 + 11935 WT1 3861 TIP3 H2 HT 0.417 1.008 0 + 11936 WT1 3862 TIP3 OH2 OT -0.834 15.9994 0 + 11937 WT1 3862 TIP3 H1 HT 0.417 1.008 0 + 11938 WT1 3862 TIP3 H2 HT 0.417 1.008 0 + 11939 WT1 3863 TIP3 OH2 OT -0.834 15.9994 0 + 11940 WT1 3863 TIP3 H1 HT 0.417 1.008 0 + 11941 WT1 3863 TIP3 H2 HT 0.417 1.008 0 + 11942 WT1 3864 TIP3 OH2 OT -0.834 15.9994 0 + 11943 WT1 3864 TIP3 H1 HT 0.417 1.008 0 + 11944 WT1 3864 TIP3 H2 HT 0.417 1.008 0 + 11945 WT1 3865 TIP3 OH2 OT -0.834 15.9994 0 + 11946 WT1 3865 TIP3 H1 HT 0.417 1.008 0 + 11947 WT1 3865 TIP3 H2 HT 0.417 1.008 0 + 11948 WT1 3866 TIP3 OH2 OT -0.834 15.9994 0 + 11949 WT1 3866 TIP3 H1 HT 0.417 1.008 0 + 11950 WT1 3866 TIP3 H2 HT 0.417 1.008 0 + 11951 WT1 3867 TIP3 OH2 OT -0.834 15.9994 0 + 11952 WT1 3867 TIP3 H1 HT 0.417 1.008 0 + 11953 WT1 3867 TIP3 H2 HT 0.417 1.008 0 + 11954 WT1 3868 TIP3 OH2 OT -0.834 15.9994 0 + 11955 WT1 3868 TIP3 H1 HT 0.417 1.008 0 + 11956 WT1 3868 TIP3 H2 HT 0.417 1.008 0 + 11957 WT1 3869 TIP3 OH2 OT -0.834 15.9994 0 + 11958 WT1 3869 TIP3 H1 HT 0.417 1.008 0 + 11959 WT1 3869 TIP3 H2 HT 0.417 1.008 0 + 11960 WT1 3870 TIP3 OH2 OT -0.834 15.9994 0 + 11961 WT1 3870 TIP3 H1 HT 0.417 1.008 0 + 11962 WT1 3870 TIP3 H2 HT 0.417 1.008 0 + 11963 WT1 3871 TIP3 OH2 OT -0.834 15.9994 0 + 11964 WT1 3871 TIP3 H1 HT 0.417 1.008 0 + 11965 WT1 3871 TIP3 H2 HT 0.417 1.008 0 + 11966 WT1 3873 TIP3 OH2 OT -0.834 15.9994 0 + 11967 WT1 3873 TIP3 H1 HT 0.417 1.008 0 + 11968 WT1 3873 TIP3 H2 HT 0.417 1.008 0 + 11969 WT1 3874 TIP3 OH2 OT -0.834 15.9994 0 + 11970 WT1 3874 TIP3 H1 HT 0.417 1.008 0 + 11971 WT1 3874 TIP3 H2 HT 0.417 1.008 0 + 11972 WT1 3875 TIP3 OH2 OT -0.834 15.9994 0 + 11973 WT1 3875 TIP3 H1 HT 0.417 1.008 0 + 11974 WT1 3875 TIP3 H2 HT 0.417 1.008 0 + 11975 WT1 3876 TIP3 OH2 OT -0.834 15.9994 0 + 11976 WT1 3876 TIP3 H1 HT 0.417 1.008 0 + 11977 WT1 3876 TIP3 H2 HT 0.417 1.008 0 + 11978 WT1 3877 TIP3 OH2 OT -0.834 15.9994 0 + 11979 WT1 3877 TIP3 H1 HT 0.417 1.008 0 + 11980 WT1 3877 TIP3 H2 HT 0.417 1.008 0 + 11981 WT1 3878 TIP3 OH2 OT -0.834 15.9994 0 + 11982 WT1 3878 TIP3 H1 HT 0.417 1.008 0 + 11983 WT1 3878 TIP3 H2 HT 0.417 1.008 0 + 11984 WT1 3879 TIP3 OH2 OT -0.834 15.9994 0 + 11985 WT1 3879 TIP3 H1 HT 0.417 1.008 0 + 11986 WT1 3879 TIP3 H2 HT 0.417 1.008 0 + 11987 WT1 3880 TIP3 OH2 OT -0.834 15.9994 0 + 11988 WT1 3880 TIP3 H1 HT 0.417 1.008 0 + 11989 WT1 3880 TIP3 H2 HT 0.417 1.008 0 + 11990 WT1 3881 TIP3 OH2 OT -0.834 15.9994 0 + 11991 WT1 3881 TIP3 H1 HT 0.417 1.008 0 + 11992 WT1 3881 TIP3 H2 HT 0.417 1.008 0 + 11993 WT1 3882 TIP3 OH2 OT -0.834 15.9994 0 + 11994 WT1 3882 TIP3 H1 HT 0.417 1.008 0 + 11995 WT1 3882 TIP3 H2 HT 0.417 1.008 0 + 11996 WT1 3883 TIP3 OH2 OT -0.834 15.9994 0 + 11997 WT1 3883 TIP3 H1 HT 0.417 1.008 0 + 11998 WT1 3883 TIP3 H2 HT 0.417 1.008 0 + 11999 WT1 3884 TIP3 OH2 OT -0.834 15.9994 0 + 12000 WT1 3884 TIP3 H1 HT 0.417 1.008 0 + 12001 WT1 3884 TIP3 H2 HT 0.417 1.008 0 + 12002 WT1 3885 TIP3 OH2 OT -0.834 15.9994 0 + 12003 WT1 3885 TIP3 H1 HT 0.417 1.008 0 + 12004 WT1 3885 TIP3 H2 HT 0.417 1.008 0 + 12005 WT1 3886 TIP3 OH2 OT -0.834 15.9994 0 + 12006 WT1 3886 TIP3 H1 HT 0.417 1.008 0 + 12007 WT1 3886 TIP3 H2 HT 0.417 1.008 0 + 12008 WT1 3887 TIP3 OH2 OT -0.834 15.9994 0 + 12009 WT1 3887 TIP3 H1 HT 0.417 1.008 0 + 12010 WT1 3887 TIP3 H2 HT 0.417 1.008 0 + 12011 WT1 3888 TIP3 OH2 OT -0.834 15.9994 0 + 12012 WT1 3888 TIP3 H1 HT 0.417 1.008 0 + 12013 WT1 3888 TIP3 H2 HT 0.417 1.008 0 + 12014 WT1 3889 TIP3 OH2 OT -0.834 15.9994 0 + 12015 WT1 3889 TIP3 H1 HT 0.417 1.008 0 + 12016 WT1 3889 TIP3 H2 HT 0.417 1.008 0 + 12017 WT1 3890 TIP3 OH2 OT -0.834 15.9994 0 + 12018 WT1 3890 TIP3 H1 HT 0.417 1.008 0 + 12019 WT1 3890 TIP3 H2 HT 0.417 1.008 0 + 12020 WT1 3892 TIP3 OH2 OT -0.834 15.9994 0 + 12021 WT1 3892 TIP3 H1 HT 0.417 1.008 0 + 12022 WT1 3892 TIP3 H2 HT 0.417 1.008 0 + 12023 WT1 3893 TIP3 OH2 OT -0.834 15.9994 0 + 12024 WT1 3893 TIP3 H1 HT 0.417 1.008 0 + 12025 WT1 3893 TIP3 H2 HT 0.417 1.008 0 + 12026 WT1 3895 TIP3 OH2 OT -0.834 15.9994 0 + 12027 WT1 3895 TIP3 H1 HT 0.417 1.008 0 + 12028 WT1 3895 TIP3 H2 HT 0.417 1.008 0 + 12029 WT1 3896 TIP3 OH2 OT -0.834 15.9994 0 + 12030 WT1 3896 TIP3 H1 HT 0.417 1.008 0 + 12031 WT1 3896 TIP3 H2 HT 0.417 1.008 0 + 12032 WT1 3897 TIP3 OH2 OT -0.834 15.9994 0 + 12033 WT1 3897 TIP3 H1 HT 0.417 1.008 0 + 12034 WT1 3897 TIP3 H2 HT 0.417 1.008 0 + 12035 WT1 3898 TIP3 OH2 OT -0.834 15.9994 0 + 12036 WT1 3898 TIP3 H1 HT 0.417 1.008 0 + 12037 WT1 3898 TIP3 H2 HT 0.417 1.008 0 + 12038 WT1 3899 TIP3 OH2 OT -0.834 15.9994 0 + 12039 WT1 3899 TIP3 H1 HT 0.417 1.008 0 + 12040 WT1 3899 TIP3 H2 HT 0.417 1.008 0 + 12041 WT1 3900 TIP3 OH2 OT -0.834 15.9994 0 + 12042 WT1 3900 TIP3 H1 HT 0.417 1.008 0 + 12043 WT1 3900 TIP3 H2 HT 0.417 1.008 0 + 12044 WT1 3901 TIP3 OH2 OT -0.834 15.9994 0 + 12045 WT1 3901 TIP3 H1 HT 0.417 1.008 0 + 12046 WT1 3901 TIP3 H2 HT 0.417 1.008 0 + 12047 WT1 3902 TIP3 OH2 OT -0.834 15.9994 0 + 12048 WT1 3902 TIP3 H1 HT 0.417 1.008 0 + 12049 WT1 3902 TIP3 H2 HT 0.417 1.008 0 + 12050 WT1 3903 TIP3 OH2 OT -0.834 15.9994 0 + 12051 WT1 3903 TIP3 H1 HT 0.417 1.008 0 + 12052 WT1 3903 TIP3 H2 HT 0.417 1.008 0 + 12053 WT1 3904 TIP3 OH2 OT -0.834 15.9994 0 + 12054 WT1 3904 TIP3 H1 HT 0.417 1.008 0 + 12055 WT1 3904 TIP3 H2 HT 0.417 1.008 0 + 12056 WT1 3905 TIP3 OH2 OT -0.834 15.9994 0 + 12057 WT1 3905 TIP3 H1 HT 0.417 1.008 0 + 12058 WT1 3905 TIP3 H2 HT 0.417 1.008 0 + 12059 WT1 3906 TIP3 OH2 OT -0.834 15.9994 0 + 12060 WT1 3906 TIP3 H1 HT 0.417 1.008 0 + 12061 WT1 3906 TIP3 H2 HT 0.417 1.008 0 + 12062 WT1 3907 TIP3 OH2 OT -0.834 15.9994 0 + 12063 WT1 3907 TIP3 H1 HT 0.417 1.008 0 + 12064 WT1 3907 TIP3 H2 HT 0.417 1.008 0 + 12065 WT1 3908 TIP3 OH2 OT -0.834 15.9994 0 + 12066 WT1 3908 TIP3 H1 HT 0.417 1.008 0 + 12067 WT1 3908 TIP3 H2 HT 0.417 1.008 0 + 12068 WT1 3909 TIP3 OH2 OT -0.834 15.9994 0 + 12069 WT1 3909 TIP3 H1 HT 0.417 1.008 0 + 12070 WT1 3909 TIP3 H2 HT 0.417 1.008 0 + 12071 WT1 3910 TIP3 OH2 OT -0.834 15.9994 0 + 12072 WT1 3910 TIP3 H1 HT 0.417 1.008 0 + 12073 WT1 3910 TIP3 H2 HT 0.417 1.008 0 + 12074 WT1 3911 TIP3 OH2 OT -0.834 15.9994 0 + 12075 WT1 3911 TIP3 H1 HT 0.417 1.008 0 + 12076 WT1 3911 TIP3 H2 HT 0.417 1.008 0 + 12077 WT1 3912 TIP3 OH2 OT -0.834 15.9994 0 + 12078 WT1 3912 TIP3 H1 HT 0.417 1.008 0 + 12079 WT1 3912 TIP3 H2 HT 0.417 1.008 0 + 12080 WT1 3913 TIP3 OH2 OT -0.834 15.9994 0 + 12081 WT1 3913 TIP3 H1 HT 0.417 1.008 0 + 12082 WT1 3913 TIP3 H2 HT 0.417 1.008 0 + 12083 WT1 3914 TIP3 OH2 OT -0.834 15.9994 0 + 12084 WT1 3914 TIP3 H1 HT 0.417 1.008 0 + 12085 WT1 3914 TIP3 H2 HT 0.417 1.008 0 + 12086 WT1 3915 TIP3 OH2 OT -0.834 15.9994 0 + 12087 WT1 3915 TIP3 H1 HT 0.417 1.008 0 + 12088 WT1 3915 TIP3 H2 HT 0.417 1.008 0 + 12089 WT1 3916 TIP3 OH2 OT -0.834 15.9994 0 + 12090 WT1 3916 TIP3 H1 HT 0.417 1.008 0 + 12091 WT1 3916 TIP3 H2 HT 0.417 1.008 0 + 12092 WT1 3917 TIP3 OH2 OT -0.834 15.9994 0 + 12093 WT1 3917 TIP3 H1 HT 0.417 1.008 0 + 12094 WT1 3917 TIP3 H2 HT 0.417 1.008 0 + 12095 WT1 3918 TIP3 OH2 OT -0.834 15.9994 0 + 12096 WT1 3918 TIP3 H1 HT 0.417 1.008 0 + 12097 WT1 3918 TIP3 H2 HT 0.417 1.008 0 + 12098 WT1 3919 TIP3 OH2 OT -0.834 15.9994 0 + 12099 WT1 3919 TIP3 H1 HT 0.417 1.008 0 + 12100 WT1 3919 TIP3 H2 HT 0.417 1.008 0 + 12101 WT1 3920 TIP3 OH2 OT -0.834 15.9994 0 + 12102 WT1 3920 TIP3 H1 HT 0.417 1.008 0 + 12103 WT1 3920 TIP3 H2 HT 0.417 1.008 0 + 12104 WT1 3921 TIP3 OH2 OT -0.834 15.9994 0 + 12105 WT1 3921 TIP3 H1 HT 0.417 1.008 0 + 12106 WT1 3921 TIP3 H2 HT 0.417 1.008 0 + 12107 WT1 3922 TIP3 OH2 OT -0.834 15.9994 0 + 12108 WT1 3922 TIP3 H1 HT 0.417 1.008 0 + 12109 WT1 3922 TIP3 H2 HT 0.417 1.008 0 + 12110 WT1 3923 TIP3 OH2 OT -0.834 15.9994 0 + 12111 WT1 3923 TIP3 H1 HT 0.417 1.008 0 + 12112 WT1 3923 TIP3 H2 HT 0.417 1.008 0 + 12113 WT1 3924 TIP3 OH2 OT -0.834 15.9994 0 + 12114 WT1 3924 TIP3 H1 HT 0.417 1.008 0 + 12115 WT1 3924 TIP3 H2 HT 0.417 1.008 0 + 12116 WT1 3925 TIP3 OH2 OT -0.834 15.9994 0 + 12117 WT1 3925 TIP3 H1 HT 0.417 1.008 0 + 12118 WT1 3925 TIP3 H2 HT 0.417 1.008 0 + 12119 WT1 3926 TIP3 OH2 OT -0.834 15.9994 0 + 12120 WT1 3926 TIP3 H1 HT 0.417 1.008 0 + 12121 WT1 3926 TIP3 H2 HT 0.417 1.008 0 + 12122 WT1 3928 TIP3 OH2 OT -0.834 15.9994 0 + 12123 WT1 3928 TIP3 H1 HT 0.417 1.008 0 + 12124 WT1 3928 TIP3 H2 HT 0.417 1.008 0 + 12125 WT1 3929 TIP3 OH2 OT -0.834 15.9994 0 + 12126 WT1 3929 TIP3 H1 HT 0.417 1.008 0 + 12127 WT1 3929 TIP3 H2 HT 0.417 1.008 0 + 12128 WT1 3930 TIP3 OH2 OT -0.834 15.9994 0 + 12129 WT1 3930 TIP3 H1 HT 0.417 1.008 0 + 12130 WT1 3930 TIP3 H2 HT 0.417 1.008 0 + 12131 WT1 3931 TIP3 OH2 OT -0.834 15.9994 0 + 12132 WT1 3931 TIP3 H1 HT 0.417 1.008 0 + 12133 WT1 3931 TIP3 H2 HT 0.417 1.008 0 + 12134 WT1 3932 TIP3 OH2 OT -0.834 15.9994 0 + 12135 WT1 3932 TIP3 H1 HT 0.417 1.008 0 + 12136 WT1 3932 TIP3 H2 HT 0.417 1.008 0 + 12137 WT1 3933 TIP3 OH2 OT -0.834 15.9994 0 + 12138 WT1 3933 TIP3 H1 HT 0.417 1.008 0 + 12139 WT1 3933 TIP3 H2 HT 0.417 1.008 0 + 12140 WT1 3934 TIP3 OH2 OT -0.834 15.9994 0 + 12141 WT1 3934 TIP3 H1 HT 0.417 1.008 0 + 12142 WT1 3934 TIP3 H2 HT 0.417 1.008 0 + 12143 WT1 3935 TIP3 OH2 OT -0.834 15.9994 0 + 12144 WT1 3935 TIP3 H1 HT 0.417 1.008 0 + 12145 WT1 3935 TIP3 H2 HT 0.417 1.008 0 + 12146 WT1 3936 TIP3 OH2 OT -0.834 15.9994 0 + 12147 WT1 3936 TIP3 H1 HT 0.417 1.008 0 + 12148 WT1 3936 TIP3 H2 HT 0.417 1.008 0 + 12149 WT1 3937 TIP3 OH2 OT -0.834 15.9994 0 + 12150 WT1 3937 TIP3 H1 HT 0.417 1.008 0 + 12151 WT1 3937 TIP3 H2 HT 0.417 1.008 0 + 12152 WT1 3938 TIP3 OH2 OT -0.834 15.9994 0 + 12153 WT1 3938 TIP3 H1 HT 0.417 1.008 0 + 12154 WT1 3938 TIP3 H2 HT 0.417 1.008 0 + 12155 WT1 3939 TIP3 OH2 OT -0.834 15.9994 0 + 12156 WT1 3939 TIP3 H1 HT 0.417 1.008 0 + 12157 WT1 3939 TIP3 H2 HT 0.417 1.008 0 + 12158 WT1 3940 TIP3 OH2 OT -0.834 15.9994 0 + 12159 WT1 3940 TIP3 H1 HT 0.417 1.008 0 + 12160 WT1 3940 TIP3 H2 HT 0.417 1.008 0 + 12161 WT1 3941 TIP3 OH2 OT -0.834 15.9994 0 + 12162 WT1 3941 TIP3 H1 HT 0.417 1.008 0 + 12163 WT1 3941 TIP3 H2 HT 0.417 1.008 0 + 12164 WT1 3942 TIP3 OH2 OT -0.834 15.9994 0 + 12165 WT1 3942 TIP3 H1 HT 0.417 1.008 0 + 12166 WT1 3942 TIP3 H2 HT 0.417 1.008 0 + 12167 WT1 3943 TIP3 OH2 OT -0.834 15.9994 0 + 12168 WT1 3943 TIP3 H1 HT 0.417 1.008 0 + 12169 WT1 3943 TIP3 H2 HT 0.417 1.008 0 + 12170 WT1 3944 TIP3 OH2 OT -0.834 15.9994 0 + 12171 WT1 3944 TIP3 H1 HT 0.417 1.008 0 + 12172 WT1 3944 TIP3 H2 HT 0.417 1.008 0 + 12173 WT1 3945 TIP3 OH2 OT -0.834 15.9994 0 + 12174 WT1 3945 TIP3 H1 HT 0.417 1.008 0 + 12175 WT1 3945 TIP3 H2 HT 0.417 1.008 0 + 12176 WT1 3946 TIP3 OH2 OT -0.834 15.9994 0 + 12177 WT1 3946 TIP3 H1 HT 0.417 1.008 0 + 12178 WT1 3946 TIP3 H2 HT 0.417 1.008 0 + 12179 WT1 3947 TIP3 OH2 OT -0.834 15.9994 0 + 12180 WT1 3947 TIP3 H1 HT 0.417 1.008 0 + 12181 WT1 3947 TIP3 H2 HT 0.417 1.008 0 + 12182 WT1 3948 TIP3 OH2 OT -0.834 15.9994 0 + 12183 WT1 3948 TIP3 H1 HT 0.417 1.008 0 + 12184 WT1 3948 TIP3 H2 HT 0.417 1.008 0 + 12185 WT1 3949 TIP3 OH2 OT -0.834 15.9994 0 + 12186 WT1 3949 TIP3 H1 HT 0.417 1.008 0 + 12187 WT1 3949 TIP3 H2 HT 0.417 1.008 0 + 12188 WT1 3950 TIP3 OH2 OT -0.834 15.9994 0 + 12189 WT1 3950 TIP3 H1 HT 0.417 1.008 0 + 12190 WT1 3950 TIP3 H2 HT 0.417 1.008 0 + 12191 WT1 3951 TIP3 OH2 OT -0.834 15.9994 0 + 12192 WT1 3951 TIP3 H1 HT 0.417 1.008 0 + 12193 WT1 3951 TIP3 H2 HT 0.417 1.008 0 + 12194 WT1 3952 TIP3 OH2 OT -0.834 15.9994 0 + 12195 WT1 3952 TIP3 H1 HT 0.417 1.008 0 + 12196 WT1 3952 TIP3 H2 HT 0.417 1.008 0 + 12197 WT1 3953 TIP3 OH2 OT -0.834 15.9994 0 + 12198 WT1 3953 TIP3 H1 HT 0.417 1.008 0 + 12199 WT1 3953 TIP3 H2 HT 0.417 1.008 0 + 12200 WT1 3954 TIP3 OH2 OT -0.834 15.9994 0 + 12201 WT1 3954 TIP3 H1 HT 0.417 1.008 0 + 12202 WT1 3954 TIP3 H2 HT 0.417 1.008 0 + 12203 WT1 3955 TIP3 OH2 OT -0.834 15.9994 0 + 12204 WT1 3955 TIP3 H1 HT 0.417 1.008 0 + 12205 WT1 3955 TIP3 H2 HT 0.417 1.008 0 + 12206 WT1 3956 TIP3 OH2 OT -0.834 15.9994 0 + 12207 WT1 3956 TIP3 H1 HT 0.417 1.008 0 + 12208 WT1 3956 TIP3 H2 HT 0.417 1.008 0 + 12209 WT1 3957 TIP3 OH2 OT -0.834 15.9994 0 + 12210 WT1 3957 TIP3 H1 HT 0.417 1.008 0 + 12211 WT1 3957 TIP3 H2 HT 0.417 1.008 0 + 12212 WT1 3958 TIP3 OH2 OT -0.834 15.9994 0 + 12213 WT1 3958 TIP3 H1 HT 0.417 1.008 0 + 12214 WT1 3958 TIP3 H2 HT 0.417 1.008 0 + 12215 WT1 3959 TIP3 OH2 OT -0.834 15.9994 0 + 12216 WT1 3959 TIP3 H1 HT 0.417 1.008 0 + 12217 WT1 3959 TIP3 H2 HT 0.417 1.008 0 + 12218 WT1 3960 TIP3 OH2 OT -0.834 15.9994 0 + 12219 WT1 3960 TIP3 H1 HT 0.417 1.008 0 + 12220 WT1 3960 TIP3 H2 HT 0.417 1.008 0 + 12221 WT1 3961 TIP3 OH2 OT -0.834 15.9994 0 + 12222 WT1 3961 TIP3 H1 HT 0.417 1.008 0 + 12223 WT1 3961 TIP3 H2 HT 0.417 1.008 0 + 12224 WT1 3962 TIP3 OH2 OT -0.834 15.9994 0 + 12225 WT1 3962 TIP3 H1 HT 0.417 1.008 0 + 12226 WT1 3962 TIP3 H2 HT 0.417 1.008 0 + 12227 WT1 3963 TIP3 OH2 OT -0.834 15.9994 0 + 12228 WT1 3963 TIP3 H1 HT 0.417 1.008 0 + 12229 WT1 3963 TIP3 H2 HT 0.417 1.008 0 + 12230 WT1 3964 TIP3 OH2 OT -0.834 15.9994 0 + 12231 WT1 3964 TIP3 H1 HT 0.417 1.008 0 + 12232 WT1 3964 TIP3 H2 HT 0.417 1.008 0 + 12233 WT1 3965 TIP3 OH2 OT -0.834 15.9994 0 + 12234 WT1 3965 TIP3 H1 HT 0.417 1.008 0 + 12235 WT1 3965 TIP3 H2 HT 0.417 1.008 0 + 12236 WT1 3966 TIP3 OH2 OT -0.834 15.9994 0 + 12237 WT1 3966 TIP3 H1 HT 0.417 1.008 0 + 12238 WT1 3966 TIP3 H2 HT 0.417 1.008 0 + 12239 WT1 3967 TIP3 OH2 OT -0.834 15.9994 0 + 12240 WT1 3967 TIP3 H1 HT 0.417 1.008 0 + 12241 WT1 3967 TIP3 H2 HT 0.417 1.008 0 + 12242 WT1 3968 TIP3 OH2 OT -0.834 15.9994 0 + 12243 WT1 3968 TIP3 H1 HT 0.417 1.008 0 + 12244 WT1 3968 TIP3 H2 HT 0.417 1.008 0 + 12245 WT1 3969 TIP3 OH2 OT -0.834 15.9994 0 + 12246 WT1 3969 TIP3 H1 HT 0.417 1.008 0 + 12247 WT1 3969 TIP3 H2 HT 0.417 1.008 0 + 12248 WT1 3970 TIP3 OH2 OT -0.834 15.9994 0 + 12249 WT1 3970 TIP3 H1 HT 0.417 1.008 0 + 12250 WT1 3970 TIP3 H2 HT 0.417 1.008 0 + 12251 WT1 3971 TIP3 OH2 OT -0.834 15.9994 0 + 12252 WT1 3971 TIP3 H1 HT 0.417 1.008 0 + 12253 WT1 3971 TIP3 H2 HT 0.417 1.008 0 + 12254 WT1 3972 TIP3 OH2 OT -0.834 15.9994 0 + 12255 WT1 3972 TIP3 H1 HT 0.417 1.008 0 + 12256 WT1 3972 TIP3 H2 HT 0.417 1.008 0 + 12257 WT1 3973 TIP3 OH2 OT -0.834 15.9994 0 + 12258 WT1 3973 TIP3 H1 HT 0.417 1.008 0 + 12259 WT1 3973 TIP3 H2 HT 0.417 1.008 0 + 12260 WT1 3974 TIP3 OH2 OT -0.834 15.9994 0 + 12261 WT1 3974 TIP3 H1 HT 0.417 1.008 0 + 12262 WT1 3974 TIP3 H2 HT 0.417 1.008 0 + 12263 WT1 3975 TIP3 OH2 OT -0.834 15.9994 0 + 12264 WT1 3975 TIP3 H1 HT 0.417 1.008 0 + 12265 WT1 3975 TIP3 H2 HT 0.417 1.008 0 + 12266 WT1 3976 TIP3 OH2 OT -0.834 15.9994 0 + 12267 WT1 3976 TIP3 H1 HT 0.417 1.008 0 + 12268 WT1 3976 TIP3 H2 HT 0.417 1.008 0 + 12269 WT1 3977 TIP3 OH2 OT -0.834 15.9994 0 + 12270 WT1 3977 TIP3 H1 HT 0.417 1.008 0 + 12271 WT1 3977 TIP3 H2 HT 0.417 1.008 0 + 12272 WT1 3978 TIP3 OH2 OT -0.834 15.9994 0 + 12273 WT1 3978 TIP3 H1 HT 0.417 1.008 0 + 12274 WT1 3978 TIP3 H2 HT 0.417 1.008 0 + 12275 WT1 3979 TIP3 OH2 OT -0.834 15.9994 0 + 12276 WT1 3979 TIP3 H1 HT 0.417 1.008 0 + 12277 WT1 3979 TIP3 H2 HT 0.417 1.008 0 + 12278 WT1 3980 TIP3 OH2 OT -0.834 15.9994 0 + 12279 WT1 3980 TIP3 H1 HT 0.417 1.008 0 + 12280 WT1 3980 TIP3 H2 HT 0.417 1.008 0 + 12281 WT1 3981 TIP3 OH2 OT -0.834 15.9994 0 + 12282 WT1 3981 TIP3 H1 HT 0.417 1.008 0 + 12283 WT1 3981 TIP3 H2 HT 0.417 1.008 0 + 12284 WT1 3982 TIP3 OH2 OT -0.834 15.9994 0 + 12285 WT1 3982 TIP3 H1 HT 0.417 1.008 0 + 12286 WT1 3982 TIP3 H2 HT 0.417 1.008 0 + 12287 WT1 3983 TIP3 OH2 OT -0.834 15.9994 0 + 12288 WT1 3983 TIP3 H1 HT 0.417 1.008 0 + 12289 WT1 3983 TIP3 H2 HT 0.417 1.008 0 + 12290 WT1 3984 TIP3 OH2 OT -0.834 15.9994 0 + 12291 WT1 3984 TIP3 H1 HT 0.417 1.008 0 + 12292 WT1 3984 TIP3 H2 HT 0.417 1.008 0 + 12293 WT1 3985 TIP3 OH2 OT -0.834 15.9994 0 + 12294 WT1 3985 TIP3 H1 HT 0.417 1.008 0 + 12295 WT1 3985 TIP3 H2 HT 0.417 1.008 0 + 12296 WT1 3986 TIP3 OH2 OT -0.834 15.9994 0 + 12297 WT1 3986 TIP3 H1 HT 0.417 1.008 0 + 12298 WT1 3986 TIP3 H2 HT 0.417 1.008 0 + 12299 WT1 3987 TIP3 OH2 OT -0.834 15.9994 0 + 12300 WT1 3987 TIP3 H1 HT 0.417 1.008 0 + 12301 WT1 3987 TIP3 H2 HT 0.417 1.008 0 + 12302 WT1 3988 TIP3 OH2 OT -0.834 15.9994 0 + 12303 WT1 3988 TIP3 H1 HT 0.417 1.008 0 + 12304 WT1 3988 TIP3 H2 HT 0.417 1.008 0 + 12305 WT1 3989 TIP3 OH2 OT -0.834 15.9994 0 + 12306 WT1 3989 TIP3 H1 HT 0.417 1.008 0 + 12307 WT1 3989 TIP3 H2 HT 0.417 1.008 0 + 12308 WT1 3990 TIP3 OH2 OT -0.834 15.9994 0 + 12309 WT1 3990 TIP3 H1 HT 0.417 1.008 0 + 12310 WT1 3990 TIP3 H2 HT 0.417 1.008 0 + 12311 WT1 3991 TIP3 OH2 OT -0.834 15.9994 0 + 12312 WT1 3991 TIP3 H1 HT 0.417 1.008 0 + 12313 WT1 3991 TIP3 H2 HT 0.417 1.008 0 + 12314 WT1 3992 TIP3 OH2 OT -0.834 15.9994 0 + 12315 WT1 3992 TIP3 H1 HT 0.417 1.008 0 + 12316 WT1 3992 TIP3 H2 HT 0.417 1.008 0 + 12317 WT1 3993 TIP3 OH2 OT -0.834 15.9994 0 + 12318 WT1 3993 TIP3 H1 HT 0.417 1.008 0 + 12319 WT1 3993 TIP3 H2 HT 0.417 1.008 0 + 12320 WT1 3995 TIP3 OH2 OT -0.834 15.9994 0 + 12321 WT1 3995 TIP3 H1 HT 0.417 1.008 0 + 12322 WT1 3995 TIP3 H2 HT 0.417 1.008 0 + 12323 WT1 3996 TIP3 OH2 OT -0.834 15.9994 0 + 12324 WT1 3996 TIP3 H1 HT 0.417 1.008 0 + 12325 WT1 3996 TIP3 H2 HT 0.417 1.008 0 + 12326 WT1 3997 TIP3 OH2 OT -0.834 15.9994 0 + 12327 WT1 3997 TIP3 H1 HT 0.417 1.008 0 + 12328 WT1 3997 TIP3 H2 HT 0.417 1.008 0 + 12329 WT1 3998 TIP3 OH2 OT -0.834 15.9994 0 + 12330 WT1 3998 TIP3 H1 HT 0.417 1.008 0 + 12331 WT1 3998 TIP3 H2 HT 0.417 1.008 0 + 12332 WT1 3999 TIP3 OH2 OT -0.834 15.9994 0 + 12333 WT1 3999 TIP3 H1 HT 0.417 1.008 0 + 12334 WT1 3999 TIP3 H2 HT 0.417 1.008 0 + 12335 WT1 4000 TIP3 OH2 OT -0.834 15.9994 0 + 12336 WT1 4000 TIP3 H1 HT 0.417 1.008 0 + 12337 WT1 4000 TIP3 H2 HT 0.417 1.008 0 + 12338 WT1 4001 TIP3 OH2 OT -0.834 15.9994 0 + 12339 WT1 4001 TIP3 H1 HT 0.417 1.008 0 + 12340 WT1 4001 TIP3 H2 HT 0.417 1.008 0 + 12341 WT1 4002 TIP3 OH2 OT -0.834 15.9994 0 + 12342 WT1 4002 TIP3 H1 HT 0.417 1.008 0 + 12343 WT1 4002 TIP3 H2 HT 0.417 1.008 0 + 12344 WT1 4004 TIP3 OH2 OT -0.834 15.9994 0 + 12345 WT1 4004 TIP3 H1 HT 0.417 1.008 0 + 12346 WT1 4004 TIP3 H2 HT 0.417 1.008 0 + 12347 WT1 4005 TIP3 OH2 OT -0.834 15.9994 0 + 12348 WT1 4005 TIP3 H1 HT 0.417 1.008 0 + 12349 WT1 4005 TIP3 H2 HT 0.417 1.008 0 + 12350 WT1 4006 TIP3 OH2 OT -0.834 15.9994 0 + 12351 WT1 4006 TIP3 H1 HT 0.417 1.008 0 + 12352 WT1 4006 TIP3 H2 HT 0.417 1.008 0 + 12353 WT1 4007 TIP3 OH2 OT -0.834 15.9994 0 + 12354 WT1 4007 TIP3 H1 HT 0.417 1.008 0 + 12355 WT1 4007 TIP3 H2 HT 0.417 1.008 0 + 12356 WT1 4008 TIP3 OH2 OT -0.834 15.9994 0 + 12357 WT1 4008 TIP3 H1 HT 0.417 1.008 0 + 12358 WT1 4008 TIP3 H2 HT 0.417 1.008 0 + 12359 WT1 4009 TIP3 OH2 OT -0.834 15.9994 0 + 12360 WT1 4009 TIP3 H1 HT 0.417 1.008 0 + 12361 WT1 4009 TIP3 H2 HT 0.417 1.008 0 + 12362 WT1 4010 TIP3 OH2 OT -0.834 15.9994 0 + 12363 WT1 4010 TIP3 H1 HT 0.417 1.008 0 + 12364 WT1 4010 TIP3 H2 HT 0.417 1.008 0 + 12365 WT1 4011 TIP3 OH2 OT -0.834 15.9994 0 + 12366 WT1 4011 TIP3 H1 HT 0.417 1.008 0 + 12367 WT1 4011 TIP3 H2 HT 0.417 1.008 0 + 12368 WT1 4012 TIP3 OH2 OT -0.834 15.9994 0 + 12369 WT1 4012 TIP3 H1 HT 0.417 1.008 0 + 12370 WT1 4012 TIP3 H2 HT 0.417 1.008 0 + 12371 WT1 4013 TIP3 OH2 OT -0.834 15.9994 0 + 12372 WT1 4013 TIP3 H1 HT 0.417 1.008 0 + 12373 WT1 4013 TIP3 H2 HT 0.417 1.008 0 + 12374 WT1 4014 TIP3 OH2 OT -0.834 15.9994 0 + 12375 WT1 4014 TIP3 H1 HT 0.417 1.008 0 + 12376 WT1 4014 TIP3 H2 HT 0.417 1.008 0 + 12377 WT1 4015 TIP3 OH2 OT -0.834 15.9994 0 + 12378 WT1 4015 TIP3 H1 HT 0.417 1.008 0 + 12379 WT1 4015 TIP3 H2 HT 0.417 1.008 0 + 12380 WT1 4016 TIP3 OH2 OT -0.834 15.9994 0 + 12381 WT1 4016 TIP3 H1 HT 0.417 1.008 0 + 12382 WT1 4016 TIP3 H2 HT 0.417 1.008 0 + 12383 WT1 4017 TIP3 OH2 OT -0.834 15.9994 0 + 12384 WT1 4017 TIP3 H1 HT 0.417 1.008 0 + 12385 WT1 4017 TIP3 H2 HT 0.417 1.008 0 + 12386 WT1 4018 TIP3 OH2 OT -0.834 15.9994 0 + 12387 WT1 4018 TIP3 H1 HT 0.417 1.008 0 + 12388 WT1 4018 TIP3 H2 HT 0.417 1.008 0 + 12389 WT1 4019 TIP3 OH2 OT -0.834 15.9994 0 + 12390 WT1 4019 TIP3 H1 HT 0.417 1.008 0 + 12391 WT1 4019 TIP3 H2 HT 0.417 1.008 0 + 12392 WT1 4020 TIP3 OH2 OT -0.834 15.9994 0 + 12393 WT1 4020 TIP3 H1 HT 0.417 1.008 0 + 12394 WT1 4020 TIP3 H2 HT 0.417 1.008 0 + 12395 WT1 4021 TIP3 OH2 OT -0.834 15.9994 0 + 12396 WT1 4021 TIP3 H1 HT 0.417 1.008 0 + 12397 WT1 4021 TIP3 H2 HT 0.417 1.008 0 + 12398 WT1 4022 TIP3 OH2 OT -0.834 15.9994 0 + 12399 WT1 4022 TIP3 H1 HT 0.417 1.008 0 + 12400 WT1 4022 TIP3 H2 HT 0.417 1.008 0 + 12401 WT1 4023 TIP3 OH2 OT -0.834 15.9994 0 + 12402 WT1 4023 TIP3 H1 HT 0.417 1.008 0 + 12403 WT1 4023 TIP3 H2 HT 0.417 1.008 0 + 12404 WT1 4024 TIP3 OH2 OT -0.834 15.9994 0 + 12405 WT1 4024 TIP3 H1 HT 0.417 1.008 0 + 12406 WT1 4024 TIP3 H2 HT 0.417 1.008 0 + 12407 WT1 4025 TIP3 OH2 OT -0.834 15.9994 0 + 12408 WT1 4025 TIP3 H1 HT 0.417 1.008 0 + 12409 WT1 4025 TIP3 H2 HT 0.417 1.008 0 + 12410 WT1 4026 TIP3 OH2 OT -0.834 15.9994 0 + 12411 WT1 4026 TIP3 H1 HT 0.417 1.008 0 + 12412 WT1 4026 TIP3 H2 HT 0.417 1.008 0 + 12413 WT1 4027 TIP3 OH2 OT -0.834 15.9994 0 + 12414 WT1 4027 TIP3 H1 HT 0.417 1.008 0 + 12415 WT1 4027 TIP3 H2 HT 0.417 1.008 0 + 12416 WT1 4028 TIP3 OH2 OT -0.834 15.9994 0 + 12417 WT1 4028 TIP3 H1 HT 0.417 1.008 0 + 12418 WT1 4028 TIP3 H2 HT 0.417 1.008 0 + 12419 WT1 4029 TIP3 OH2 OT -0.834 15.9994 0 + 12420 WT1 4029 TIP3 H1 HT 0.417 1.008 0 + 12421 WT1 4029 TIP3 H2 HT 0.417 1.008 0 + 12422 WT1 4030 TIP3 OH2 OT -0.834 15.9994 0 + 12423 WT1 4030 TIP3 H1 HT 0.417 1.008 0 + 12424 WT1 4030 TIP3 H2 HT 0.417 1.008 0 + 12425 WT1 4031 TIP3 OH2 OT -0.834 15.9994 0 + 12426 WT1 4031 TIP3 H1 HT 0.417 1.008 0 + 12427 WT1 4031 TIP3 H2 HT 0.417 1.008 0 + 12428 WT1 4032 TIP3 OH2 OT -0.834 15.9994 0 + 12429 WT1 4032 TIP3 H1 HT 0.417 1.008 0 + 12430 WT1 4032 TIP3 H2 HT 0.417 1.008 0 + 12431 WT1 4033 TIP3 OH2 OT -0.834 15.9994 0 + 12432 WT1 4033 TIP3 H1 HT 0.417 1.008 0 + 12433 WT1 4033 TIP3 H2 HT 0.417 1.008 0 + 12434 WT1 4034 TIP3 OH2 OT -0.834 15.9994 0 + 12435 WT1 4034 TIP3 H1 HT 0.417 1.008 0 + 12436 WT1 4034 TIP3 H2 HT 0.417 1.008 0 + 12437 WT1 4035 TIP3 OH2 OT -0.834 15.9994 0 + 12438 WT1 4035 TIP3 H1 HT 0.417 1.008 0 + 12439 WT1 4035 TIP3 H2 HT 0.417 1.008 0 + 12440 WT1 4036 TIP3 OH2 OT -0.834 15.9994 0 + 12441 WT1 4036 TIP3 H1 HT 0.417 1.008 0 + 12442 WT1 4036 TIP3 H2 HT 0.417 1.008 0 + 12443 WT1 4037 TIP3 OH2 OT -0.834 15.9994 0 + 12444 WT1 4037 TIP3 H1 HT 0.417 1.008 0 + 12445 WT1 4037 TIP3 H2 HT 0.417 1.008 0 + 12446 WT1 4039 TIP3 OH2 OT -0.834 15.9994 0 + 12447 WT1 4039 TIP3 H1 HT 0.417 1.008 0 + 12448 WT1 4039 TIP3 H2 HT 0.417 1.008 0 + 12449 WT1 4040 TIP3 OH2 OT -0.834 15.9994 0 + 12450 WT1 4040 TIP3 H1 HT 0.417 1.008 0 + 12451 WT1 4040 TIP3 H2 HT 0.417 1.008 0 + 12452 WT1 4041 TIP3 OH2 OT -0.834 15.9994 0 + 12453 WT1 4041 TIP3 H1 HT 0.417 1.008 0 + 12454 WT1 4041 TIP3 H2 HT 0.417 1.008 0 + 12455 WT1 4042 TIP3 OH2 OT -0.834 15.9994 0 + 12456 WT1 4042 TIP3 H1 HT 0.417 1.008 0 + 12457 WT1 4042 TIP3 H2 HT 0.417 1.008 0 + 12458 WT1 4043 TIP3 OH2 OT -0.834 15.9994 0 + 12459 WT1 4043 TIP3 H1 HT 0.417 1.008 0 + 12460 WT1 4043 TIP3 H2 HT 0.417 1.008 0 + 12461 WT1 4044 TIP3 OH2 OT -0.834 15.9994 0 + 12462 WT1 4044 TIP3 H1 HT 0.417 1.008 0 + 12463 WT1 4044 TIP3 H2 HT 0.417 1.008 0 + 12464 WT1 4045 TIP3 OH2 OT -0.834 15.9994 0 + 12465 WT1 4045 TIP3 H1 HT 0.417 1.008 0 + 12466 WT1 4045 TIP3 H2 HT 0.417 1.008 0 + 12467 WT1 4046 TIP3 OH2 OT -0.834 15.9994 0 + 12468 WT1 4046 TIP3 H1 HT 0.417 1.008 0 + 12469 WT1 4046 TIP3 H2 HT 0.417 1.008 0 + 12470 WT1 4047 TIP3 OH2 OT -0.834 15.9994 0 + 12471 WT1 4047 TIP3 H1 HT 0.417 1.008 0 + 12472 WT1 4047 TIP3 H2 HT 0.417 1.008 0 + 12473 WT1 4048 TIP3 OH2 OT -0.834 15.9994 0 + 12474 WT1 4048 TIP3 H1 HT 0.417 1.008 0 + 12475 WT1 4048 TIP3 H2 HT 0.417 1.008 0 + 12476 WT1 4049 TIP3 OH2 OT -0.834 15.9994 0 + 12477 WT1 4049 TIP3 H1 HT 0.417 1.008 0 + 12478 WT1 4049 TIP3 H2 HT 0.417 1.008 0 + 12479 WT1 4050 TIP3 OH2 OT -0.834 15.9994 0 + 12480 WT1 4050 TIP3 H1 HT 0.417 1.008 0 + 12481 WT1 4050 TIP3 H2 HT 0.417 1.008 0 + 12482 WT1 4051 TIP3 OH2 OT -0.834 15.9994 0 + 12483 WT1 4051 TIP3 H1 HT 0.417 1.008 0 + 12484 WT1 4051 TIP3 H2 HT 0.417 1.008 0 + 12485 WT1 4052 TIP3 OH2 OT -0.834 15.9994 0 + 12486 WT1 4052 TIP3 H1 HT 0.417 1.008 0 + 12487 WT1 4052 TIP3 H2 HT 0.417 1.008 0 + 12488 WT1 4053 TIP3 OH2 OT -0.834 15.9994 0 + 12489 WT1 4053 TIP3 H1 HT 0.417 1.008 0 + 12490 WT1 4053 TIP3 H2 HT 0.417 1.008 0 + 12491 WT1 4054 TIP3 OH2 OT -0.834 15.9994 0 + 12492 WT1 4054 TIP3 H1 HT 0.417 1.008 0 + 12493 WT1 4054 TIP3 H2 HT 0.417 1.008 0 + 12494 WT1 4055 TIP3 OH2 OT -0.834 15.9994 0 + 12495 WT1 4055 TIP3 H1 HT 0.417 1.008 0 + 12496 WT1 4055 TIP3 H2 HT 0.417 1.008 0 + 12497 WT1 4056 TIP3 OH2 OT -0.834 15.9994 0 + 12498 WT1 4056 TIP3 H1 HT 0.417 1.008 0 + 12499 WT1 4056 TIP3 H2 HT 0.417 1.008 0 + 12500 WT1 4057 TIP3 OH2 OT -0.834 15.9994 0 + 12501 WT1 4057 TIP3 H1 HT 0.417 1.008 0 + 12502 WT1 4057 TIP3 H2 HT 0.417 1.008 0 + 12503 WT1 4059 TIP3 OH2 OT -0.834 15.9994 0 + 12504 WT1 4059 TIP3 H1 HT 0.417 1.008 0 + 12505 WT1 4059 TIP3 H2 HT 0.417 1.008 0 + 12506 WT1 4060 TIP3 OH2 OT -0.834 15.9994 0 + 12507 WT1 4060 TIP3 H1 HT 0.417 1.008 0 + 12508 WT1 4060 TIP3 H2 HT 0.417 1.008 0 + 12509 WT1 4061 TIP3 OH2 OT -0.834 15.9994 0 + 12510 WT1 4061 TIP3 H1 HT 0.417 1.008 0 + 12511 WT1 4061 TIP3 H2 HT 0.417 1.008 0 + 12512 WT1 4062 TIP3 OH2 OT -0.834 15.9994 0 + 12513 WT1 4062 TIP3 H1 HT 0.417 1.008 0 + 12514 WT1 4062 TIP3 H2 HT 0.417 1.008 0 + 12515 WT1 4063 TIP3 OH2 OT -0.834 15.9994 0 + 12516 WT1 4063 TIP3 H1 HT 0.417 1.008 0 + 12517 WT1 4063 TIP3 H2 HT 0.417 1.008 0 + 12518 WT1 4064 TIP3 OH2 OT -0.834 15.9994 0 + 12519 WT1 4064 TIP3 H1 HT 0.417 1.008 0 + 12520 WT1 4064 TIP3 H2 HT 0.417 1.008 0 + 12521 WT1 4065 TIP3 OH2 OT -0.834 15.9994 0 + 12522 WT1 4065 TIP3 H1 HT 0.417 1.008 0 + 12523 WT1 4065 TIP3 H2 HT 0.417 1.008 0 + 12524 WT1 4066 TIP3 OH2 OT -0.834 15.9994 0 + 12525 WT1 4066 TIP3 H1 HT 0.417 1.008 0 + 12526 WT1 4066 TIP3 H2 HT 0.417 1.008 0 + 12527 WT1 4067 TIP3 OH2 OT -0.834 15.9994 0 + 12528 WT1 4067 TIP3 H1 HT 0.417 1.008 0 + 12529 WT1 4067 TIP3 H2 HT 0.417 1.008 0 + 12530 WT1 4068 TIP3 OH2 OT -0.834 15.9994 0 + 12531 WT1 4068 TIP3 H1 HT 0.417 1.008 0 + 12532 WT1 4068 TIP3 H2 HT 0.417 1.008 0 + 12533 WT1 4069 TIP3 OH2 OT -0.834 15.9994 0 + 12534 WT1 4069 TIP3 H1 HT 0.417 1.008 0 + 12535 WT1 4069 TIP3 H2 HT 0.417 1.008 0 + 12536 WT1 4070 TIP3 OH2 OT -0.834 15.9994 0 + 12537 WT1 4070 TIP3 H1 HT 0.417 1.008 0 + 12538 WT1 4070 TIP3 H2 HT 0.417 1.008 0 + 12539 WT1 4071 TIP3 OH2 OT -0.834 15.9994 0 + 12540 WT1 4071 TIP3 H1 HT 0.417 1.008 0 + 12541 WT1 4071 TIP3 H2 HT 0.417 1.008 0 + 12542 WT1 4072 TIP3 OH2 OT -0.834 15.9994 0 + 12543 WT1 4072 TIP3 H1 HT 0.417 1.008 0 + 12544 WT1 4072 TIP3 H2 HT 0.417 1.008 0 + 12545 WT1 4073 TIP3 OH2 OT -0.834 15.9994 0 + 12546 WT1 4073 TIP3 H1 HT 0.417 1.008 0 + 12547 WT1 4073 TIP3 H2 HT 0.417 1.008 0 + 12548 WT1 4074 TIP3 OH2 OT -0.834 15.9994 0 + 12549 WT1 4074 TIP3 H1 HT 0.417 1.008 0 + 12550 WT1 4074 TIP3 H2 HT 0.417 1.008 0 + 12551 WT1 4075 TIP3 OH2 OT -0.834 15.9994 0 + 12552 WT1 4075 TIP3 H1 HT 0.417 1.008 0 + 12553 WT1 4075 TIP3 H2 HT 0.417 1.008 0 + 12554 WT1 4076 TIP3 OH2 OT -0.834 15.9994 0 + 12555 WT1 4076 TIP3 H1 HT 0.417 1.008 0 + 12556 WT1 4076 TIP3 H2 HT 0.417 1.008 0 + 12557 WT1 4077 TIP3 OH2 OT -0.834 15.9994 0 + 12558 WT1 4077 TIP3 H1 HT 0.417 1.008 0 + 12559 WT1 4077 TIP3 H2 HT 0.417 1.008 0 + 12560 WT1 4078 TIP3 OH2 OT -0.834 15.9994 0 + 12561 WT1 4078 TIP3 H1 HT 0.417 1.008 0 + 12562 WT1 4078 TIP3 H2 HT 0.417 1.008 0 + 12563 WT1 4079 TIP3 OH2 OT -0.834 15.9994 0 + 12564 WT1 4079 TIP3 H1 HT 0.417 1.008 0 + 12565 WT1 4079 TIP3 H2 HT 0.417 1.008 0 + 12566 WT1 4080 TIP3 OH2 OT -0.834 15.9994 0 + 12567 WT1 4080 TIP3 H1 HT 0.417 1.008 0 + 12568 WT1 4080 TIP3 H2 HT 0.417 1.008 0 + 12569 WT1 4081 TIP3 OH2 OT -0.834 15.9994 0 + 12570 WT1 4081 TIP3 H1 HT 0.417 1.008 0 + 12571 WT1 4081 TIP3 H2 HT 0.417 1.008 0 + 12572 WT1 4082 TIP3 OH2 OT -0.834 15.9994 0 + 12573 WT1 4082 TIP3 H1 HT 0.417 1.008 0 + 12574 WT1 4082 TIP3 H2 HT 0.417 1.008 0 + 12575 WT1 4083 TIP3 OH2 OT -0.834 15.9994 0 + 12576 WT1 4083 TIP3 H1 HT 0.417 1.008 0 + 12577 WT1 4083 TIP3 H2 HT 0.417 1.008 0 + 12578 WT1 4084 TIP3 OH2 OT -0.834 15.9994 0 + 12579 WT1 4084 TIP3 H1 HT 0.417 1.008 0 + 12580 WT1 4084 TIP3 H2 HT 0.417 1.008 0 + 12581 WT1 4085 TIP3 OH2 OT -0.834 15.9994 0 + 12582 WT1 4085 TIP3 H1 HT 0.417 1.008 0 + 12583 WT1 4085 TIP3 H2 HT 0.417 1.008 0 + 12584 WT1 4087 TIP3 OH2 OT -0.834 15.9994 0 + 12585 WT1 4087 TIP3 H1 HT 0.417 1.008 0 + 12586 WT1 4087 TIP3 H2 HT 0.417 1.008 0 + 12587 WT1 4088 TIP3 OH2 OT -0.834 15.9994 0 + 12588 WT1 4088 TIP3 H1 HT 0.417 1.008 0 + 12589 WT1 4088 TIP3 H2 HT 0.417 1.008 0 + 12590 WT1 4089 TIP3 OH2 OT -0.834 15.9994 0 + 12591 WT1 4089 TIP3 H1 HT 0.417 1.008 0 + 12592 WT1 4089 TIP3 H2 HT 0.417 1.008 0 + 12593 WT1 4090 TIP3 OH2 OT -0.834 15.9994 0 + 12594 WT1 4090 TIP3 H1 HT 0.417 1.008 0 + 12595 WT1 4090 TIP3 H2 HT 0.417 1.008 0 + 12596 WT1 4091 TIP3 OH2 OT -0.834 15.9994 0 + 12597 WT1 4091 TIP3 H1 HT 0.417 1.008 0 + 12598 WT1 4091 TIP3 H2 HT 0.417 1.008 0 + 12599 WT1 4092 TIP3 OH2 OT -0.834 15.9994 0 + 12600 WT1 4092 TIP3 H1 HT 0.417 1.008 0 + 12601 WT1 4092 TIP3 H2 HT 0.417 1.008 0 + 12602 WT1 4093 TIP3 OH2 OT -0.834 15.9994 0 + 12603 WT1 4093 TIP3 H1 HT 0.417 1.008 0 + 12604 WT1 4093 TIP3 H2 HT 0.417 1.008 0 + 12605 WT1 4095 TIP3 OH2 OT -0.834 15.9994 0 + 12606 WT1 4095 TIP3 H1 HT 0.417 1.008 0 + 12607 WT1 4095 TIP3 H2 HT 0.417 1.008 0 + 12608 WT1 4096 TIP3 OH2 OT -0.834 15.9994 0 + 12609 WT1 4096 TIP3 H1 HT 0.417 1.008 0 + 12610 WT1 4096 TIP3 H2 HT 0.417 1.008 0 + 12611 WT1 4097 TIP3 OH2 OT -0.834 15.9994 0 + 12612 WT1 4097 TIP3 H1 HT 0.417 1.008 0 + 12613 WT1 4097 TIP3 H2 HT 0.417 1.008 0 + 12614 WT1 4098 TIP3 OH2 OT -0.834 15.9994 0 + 12615 WT1 4098 TIP3 H1 HT 0.417 1.008 0 + 12616 WT1 4098 TIP3 H2 HT 0.417 1.008 0 + 12617 WT1 4099 TIP3 OH2 OT -0.834 15.9994 0 + 12618 WT1 4099 TIP3 H1 HT 0.417 1.008 0 + 12619 WT1 4099 TIP3 H2 HT 0.417 1.008 0 + 12620 WT1 4100 TIP3 OH2 OT -0.834 15.9994 0 + 12621 WT1 4100 TIP3 H1 HT 0.417 1.008 0 + 12622 WT1 4100 TIP3 H2 HT 0.417 1.008 0 + 12623 WT1 4101 TIP3 OH2 OT -0.834 15.9994 0 + 12624 WT1 4101 TIP3 H1 HT 0.417 1.008 0 + 12625 WT1 4101 TIP3 H2 HT 0.417 1.008 0 + 12626 WT1 4102 TIP3 OH2 OT -0.834 15.9994 0 + 12627 WT1 4102 TIP3 H1 HT 0.417 1.008 0 + 12628 WT1 4102 TIP3 H2 HT 0.417 1.008 0 + 12629 WT1 4103 TIP3 OH2 OT -0.834 15.9994 0 + 12630 WT1 4103 TIP3 H1 HT 0.417 1.008 0 + 12631 WT1 4103 TIP3 H2 HT 0.417 1.008 0 + 12632 WT1 4104 TIP3 OH2 OT -0.834 15.9994 0 + 12633 WT1 4104 TIP3 H1 HT 0.417 1.008 0 + 12634 WT1 4104 TIP3 H2 HT 0.417 1.008 0 + 12635 WT1 4105 TIP3 OH2 OT -0.834 15.9994 0 + 12636 WT1 4105 TIP3 H1 HT 0.417 1.008 0 + 12637 WT1 4105 TIP3 H2 HT 0.417 1.008 0 + 12638 WT1 4106 TIP3 OH2 OT -0.834 15.9994 0 + 12639 WT1 4106 TIP3 H1 HT 0.417 1.008 0 + 12640 WT1 4106 TIP3 H2 HT 0.417 1.008 0 + 12641 WT1 4108 TIP3 OH2 OT -0.834 15.9994 0 + 12642 WT1 4108 TIP3 H1 HT 0.417 1.008 0 + 12643 WT1 4108 TIP3 H2 HT 0.417 1.008 0 + 12644 WT1 4109 TIP3 OH2 OT -0.834 15.9994 0 + 12645 WT1 4109 TIP3 H1 HT 0.417 1.008 0 + 12646 WT1 4109 TIP3 H2 HT 0.417 1.008 0 + 12647 WT1 4111 TIP3 OH2 OT -0.834 15.9994 0 + 12648 WT1 4111 TIP3 H1 HT 0.417 1.008 0 + 12649 WT1 4111 TIP3 H2 HT 0.417 1.008 0 + 12650 WT1 4112 TIP3 OH2 OT -0.834 15.9994 0 + 12651 WT1 4112 TIP3 H1 HT 0.417 1.008 0 + 12652 WT1 4112 TIP3 H2 HT 0.417 1.008 0 + 12653 WT1 4113 TIP3 OH2 OT -0.834 15.9994 0 + 12654 WT1 4113 TIP3 H1 HT 0.417 1.008 0 + 12655 WT1 4113 TIP3 H2 HT 0.417 1.008 0 + 12656 WT1 4114 TIP3 OH2 OT -0.834 15.9994 0 + 12657 WT1 4114 TIP3 H1 HT 0.417 1.008 0 + 12658 WT1 4114 TIP3 H2 HT 0.417 1.008 0 + 12659 WT1 4115 TIP3 OH2 OT -0.834 15.9994 0 + 12660 WT1 4115 TIP3 H1 HT 0.417 1.008 0 + 12661 WT1 4115 TIP3 H2 HT 0.417 1.008 0 + 12662 WT1 4116 TIP3 OH2 OT -0.834 15.9994 0 + 12663 WT1 4116 TIP3 H1 HT 0.417 1.008 0 + 12664 WT1 4116 TIP3 H2 HT 0.417 1.008 0 + 12665 WT1 4117 TIP3 OH2 OT -0.834 15.9994 0 + 12666 WT1 4117 TIP3 H1 HT 0.417 1.008 0 + 12667 WT1 4117 TIP3 H2 HT 0.417 1.008 0 + 12668 WT1 4118 TIP3 OH2 OT -0.834 15.9994 0 + 12669 WT1 4118 TIP3 H1 HT 0.417 1.008 0 + 12670 WT1 4118 TIP3 H2 HT 0.417 1.008 0 + 12671 WT1 4119 TIP3 OH2 OT -0.834 15.9994 0 + 12672 WT1 4119 TIP3 H1 HT 0.417 1.008 0 + 12673 WT1 4119 TIP3 H2 HT 0.417 1.008 0 + 12674 WT1 4120 TIP3 OH2 OT -0.834 15.9994 0 + 12675 WT1 4120 TIP3 H1 HT 0.417 1.008 0 + 12676 WT1 4120 TIP3 H2 HT 0.417 1.008 0 + 12677 WT1 4121 TIP3 OH2 OT -0.834 15.9994 0 + 12678 WT1 4121 TIP3 H1 HT 0.417 1.008 0 + 12679 WT1 4121 TIP3 H2 HT 0.417 1.008 0 + 12680 WT1 4122 TIP3 OH2 OT -0.834 15.9994 0 + 12681 WT1 4122 TIP3 H1 HT 0.417 1.008 0 + 12682 WT1 4122 TIP3 H2 HT 0.417 1.008 0 + 12683 WT1 4123 TIP3 OH2 OT -0.834 15.9994 0 + 12684 WT1 4123 TIP3 H1 HT 0.417 1.008 0 + 12685 WT1 4123 TIP3 H2 HT 0.417 1.008 0 + 12686 WT1 4124 TIP3 OH2 OT -0.834 15.9994 0 + 12687 WT1 4124 TIP3 H1 HT 0.417 1.008 0 + 12688 WT1 4124 TIP3 H2 HT 0.417 1.008 0 + 12689 WT1 4125 TIP3 OH2 OT -0.834 15.9994 0 + 12690 WT1 4125 TIP3 H1 HT 0.417 1.008 0 + 12691 WT1 4125 TIP3 H2 HT 0.417 1.008 0 + 12692 WT1 4126 TIP3 OH2 OT -0.834 15.9994 0 + 12693 WT1 4126 TIP3 H1 HT 0.417 1.008 0 + 12694 WT1 4126 TIP3 H2 HT 0.417 1.008 0 + 12695 WT1 4127 TIP3 OH2 OT -0.834 15.9994 0 + 12696 WT1 4127 TIP3 H1 HT 0.417 1.008 0 + 12697 WT1 4127 TIP3 H2 HT 0.417 1.008 0 + 12698 WT1 4128 TIP3 OH2 OT -0.834 15.9994 0 + 12699 WT1 4128 TIP3 H1 HT 0.417 1.008 0 + 12700 WT1 4128 TIP3 H2 HT 0.417 1.008 0 + 12701 WT1 4130 TIP3 OH2 OT -0.834 15.9994 0 + 12702 WT1 4130 TIP3 H1 HT 0.417 1.008 0 + 12703 WT1 4130 TIP3 H2 HT 0.417 1.008 0 + 12704 WT1 4131 TIP3 OH2 OT -0.834 15.9994 0 + 12705 WT1 4131 TIP3 H1 HT 0.417 1.008 0 + 12706 WT1 4131 TIP3 H2 HT 0.417 1.008 0 + 12707 WT1 4132 TIP3 OH2 OT -0.834 15.9994 0 + 12708 WT1 4132 TIP3 H1 HT 0.417 1.008 0 + 12709 WT1 4132 TIP3 H2 HT 0.417 1.008 0 + 12710 WT1 4133 TIP3 OH2 OT -0.834 15.9994 0 + 12711 WT1 4133 TIP3 H1 HT 0.417 1.008 0 + 12712 WT1 4133 TIP3 H2 HT 0.417 1.008 0 + 12713 WT1 4134 TIP3 OH2 OT -0.834 15.9994 0 + 12714 WT1 4134 TIP3 H1 HT 0.417 1.008 0 + 12715 WT1 4134 TIP3 H2 HT 0.417 1.008 0 + 12716 WT1 4135 TIP3 OH2 OT -0.834 15.9994 0 + 12717 WT1 4135 TIP3 H1 HT 0.417 1.008 0 + 12718 WT1 4135 TIP3 H2 HT 0.417 1.008 0 + 12719 WT1 4136 TIP3 OH2 OT -0.834 15.9994 0 + 12720 WT1 4136 TIP3 H1 HT 0.417 1.008 0 + 12721 WT1 4136 TIP3 H2 HT 0.417 1.008 0 + 12722 WT1 4137 TIP3 OH2 OT -0.834 15.9994 0 + 12723 WT1 4137 TIP3 H1 HT 0.417 1.008 0 + 12724 WT1 4137 TIP3 H2 HT 0.417 1.008 0 + 12725 WT1 4138 TIP3 OH2 OT -0.834 15.9994 0 + 12726 WT1 4138 TIP3 H1 HT 0.417 1.008 0 + 12727 WT1 4138 TIP3 H2 HT 0.417 1.008 0 + 12728 WT1 4139 TIP3 OH2 OT -0.834 15.9994 0 + 12729 WT1 4139 TIP3 H1 HT 0.417 1.008 0 + 12730 WT1 4139 TIP3 H2 HT 0.417 1.008 0 + 12731 WT1 4140 TIP3 OH2 OT -0.834 15.9994 0 + 12732 WT1 4140 TIP3 H1 HT 0.417 1.008 0 + 12733 WT1 4140 TIP3 H2 HT 0.417 1.008 0 + 12734 WT1 4141 TIP3 OH2 OT -0.834 15.9994 0 + 12735 WT1 4141 TIP3 H1 HT 0.417 1.008 0 + 12736 WT1 4141 TIP3 H2 HT 0.417 1.008 0 + 12737 WT1 4142 TIP3 OH2 OT -0.834 15.9994 0 + 12738 WT1 4142 TIP3 H1 HT 0.417 1.008 0 + 12739 WT1 4142 TIP3 H2 HT 0.417 1.008 0 + 12740 WT1 4143 TIP3 OH2 OT -0.834 15.9994 0 + 12741 WT1 4143 TIP3 H1 HT 0.417 1.008 0 + 12742 WT1 4143 TIP3 H2 HT 0.417 1.008 0 + 12743 WT1 4144 TIP3 OH2 OT -0.834 15.9994 0 + 12744 WT1 4144 TIP3 H1 HT 0.417 1.008 0 + 12745 WT1 4144 TIP3 H2 HT 0.417 1.008 0 + 12746 WT1 4145 TIP3 OH2 OT -0.834 15.9994 0 + 12747 WT1 4145 TIP3 H1 HT 0.417 1.008 0 + 12748 WT1 4145 TIP3 H2 HT 0.417 1.008 0 + 12749 WT1 4146 TIP3 OH2 OT -0.834 15.9994 0 + 12750 WT1 4146 TIP3 H1 HT 0.417 1.008 0 + 12751 WT1 4146 TIP3 H2 HT 0.417 1.008 0 + 12752 WT1 4150 TIP3 OH2 OT -0.834 15.9994 0 + 12753 WT1 4150 TIP3 H1 HT 0.417 1.008 0 + 12754 WT1 4150 TIP3 H2 HT 0.417 1.008 0 + 12755 WT1 4151 TIP3 OH2 OT -0.834 15.9994 0 + 12756 WT1 4151 TIP3 H1 HT 0.417 1.008 0 + 12757 WT1 4151 TIP3 H2 HT 0.417 1.008 0 + 12758 WT1 4152 TIP3 OH2 OT -0.834 15.9994 0 + 12759 WT1 4152 TIP3 H1 HT 0.417 1.008 0 + 12760 WT1 4152 TIP3 H2 HT 0.417 1.008 0 + 12761 WT1 4153 TIP3 OH2 OT -0.834 15.9994 0 + 12762 WT1 4153 TIP3 H1 HT 0.417 1.008 0 + 12763 WT1 4153 TIP3 H2 HT 0.417 1.008 0 + 12764 WT1 4154 TIP3 OH2 OT -0.834 15.9994 0 + 12765 WT1 4154 TIP3 H1 HT 0.417 1.008 0 + 12766 WT1 4154 TIP3 H2 HT 0.417 1.008 0 + 12767 WT1 4155 TIP3 OH2 OT -0.834 15.9994 0 + 12768 WT1 4155 TIP3 H1 HT 0.417 1.008 0 + 12769 WT1 4155 TIP3 H2 HT 0.417 1.008 0 + 12770 WT1 4156 TIP3 OH2 OT -0.834 15.9994 0 + 12771 WT1 4156 TIP3 H1 HT 0.417 1.008 0 + 12772 WT1 4156 TIP3 H2 HT 0.417 1.008 0 + 12773 WT1 4157 TIP3 OH2 OT -0.834 15.9994 0 + 12774 WT1 4157 TIP3 H1 HT 0.417 1.008 0 + 12775 WT1 4157 TIP3 H2 HT 0.417 1.008 0 + 12776 WT1 4158 TIP3 OH2 OT -0.834 15.9994 0 + 12777 WT1 4158 TIP3 H1 HT 0.417 1.008 0 + 12778 WT1 4158 TIP3 H2 HT 0.417 1.008 0 + 12779 WT1 4159 TIP3 OH2 OT -0.834 15.9994 0 + 12780 WT1 4159 TIP3 H1 HT 0.417 1.008 0 + 12781 WT1 4159 TIP3 H2 HT 0.417 1.008 0 + 12782 WT1 4160 TIP3 OH2 OT -0.834 15.9994 0 + 12783 WT1 4160 TIP3 H1 HT 0.417 1.008 0 + 12784 WT1 4160 TIP3 H2 HT 0.417 1.008 0 + 12785 WT1 4161 TIP3 OH2 OT -0.834 15.9994 0 + 12786 WT1 4161 TIP3 H1 HT 0.417 1.008 0 + 12787 WT1 4161 TIP3 H2 HT 0.417 1.008 0 + 12788 WT1 4162 TIP3 OH2 OT -0.834 15.9994 0 + 12789 WT1 4162 TIP3 H1 HT 0.417 1.008 0 + 12790 WT1 4162 TIP3 H2 HT 0.417 1.008 0 + 12791 WT1 4163 TIP3 OH2 OT -0.834 15.9994 0 + 12792 WT1 4163 TIP3 H1 HT 0.417 1.008 0 + 12793 WT1 4163 TIP3 H2 HT 0.417 1.008 0 + 12794 WT1 4164 TIP3 OH2 OT -0.834 15.9994 0 + 12795 WT1 4164 TIP3 H1 HT 0.417 1.008 0 + 12796 WT1 4164 TIP3 H2 HT 0.417 1.008 0 + 12797 WT1 4165 TIP3 OH2 OT -0.834 15.9994 0 + 12798 WT1 4165 TIP3 H1 HT 0.417 1.008 0 + 12799 WT1 4165 TIP3 H2 HT 0.417 1.008 0 + 12800 WT1 4166 TIP3 OH2 OT -0.834 15.9994 0 + 12801 WT1 4166 TIP3 H1 HT 0.417 1.008 0 + 12802 WT1 4166 TIP3 H2 HT 0.417 1.008 0 + 12803 WT1 4169 TIP3 OH2 OT -0.834 15.9994 0 + 12804 WT1 4169 TIP3 H1 HT 0.417 1.008 0 + 12805 WT1 4169 TIP3 H2 HT 0.417 1.008 0 + 12806 WT1 4170 TIP3 OH2 OT -0.834 15.9994 0 + 12807 WT1 4170 TIP3 H1 HT 0.417 1.008 0 + 12808 WT1 4170 TIP3 H2 HT 0.417 1.008 0 + 12809 WT1 4172 TIP3 OH2 OT -0.834 15.9994 0 + 12810 WT1 4172 TIP3 H1 HT 0.417 1.008 0 + 12811 WT1 4172 TIP3 H2 HT 0.417 1.008 0 + 12812 WT1 4173 TIP3 OH2 OT -0.834 15.9994 0 + 12813 WT1 4173 TIP3 H1 HT 0.417 1.008 0 + 12814 WT1 4173 TIP3 H2 HT 0.417 1.008 0 + 12815 WT1 4174 TIP3 OH2 OT -0.834 15.9994 0 + 12816 WT1 4174 TIP3 H1 HT 0.417 1.008 0 + 12817 WT1 4174 TIP3 H2 HT 0.417 1.008 0 + 12818 WT1 4175 TIP3 OH2 OT -0.834 15.9994 0 + 12819 WT1 4175 TIP3 H1 HT 0.417 1.008 0 + 12820 WT1 4175 TIP3 H2 HT 0.417 1.008 0 + 12821 WT1 4176 TIP3 OH2 OT -0.834 15.9994 0 + 12822 WT1 4176 TIP3 H1 HT 0.417 1.008 0 + 12823 WT1 4176 TIP3 H2 HT 0.417 1.008 0 + 12824 WT1 4177 TIP3 OH2 OT -0.834 15.9994 0 + 12825 WT1 4177 TIP3 H1 HT 0.417 1.008 0 + 12826 WT1 4177 TIP3 H2 HT 0.417 1.008 0 + 12827 WT1 4178 TIP3 OH2 OT -0.834 15.9994 0 + 12828 WT1 4178 TIP3 H1 HT 0.417 1.008 0 + 12829 WT1 4178 TIP3 H2 HT 0.417 1.008 0 + 12830 WT1 4179 TIP3 OH2 OT -0.834 15.9994 0 + 12831 WT1 4179 TIP3 H1 HT 0.417 1.008 0 + 12832 WT1 4179 TIP3 H2 HT 0.417 1.008 0 + 12833 WT1 4180 TIP3 OH2 OT -0.834 15.9994 0 + 12834 WT1 4180 TIP3 H1 HT 0.417 1.008 0 + 12835 WT1 4180 TIP3 H2 HT 0.417 1.008 0 + 12836 WT1 4181 TIP3 OH2 OT -0.834 15.9994 0 + 12837 WT1 4181 TIP3 H1 HT 0.417 1.008 0 + 12838 WT1 4181 TIP3 H2 HT 0.417 1.008 0 + 12839 WT1 4182 TIP3 OH2 OT -0.834 15.9994 0 + 12840 WT1 4182 TIP3 H1 HT 0.417 1.008 0 + 12841 WT1 4182 TIP3 H2 HT 0.417 1.008 0 + 12842 WT1 4183 TIP3 OH2 OT -0.834 15.9994 0 + 12843 WT1 4183 TIP3 H1 HT 0.417 1.008 0 + 12844 WT1 4183 TIP3 H2 HT 0.417 1.008 0 + 12845 WT1 4184 TIP3 OH2 OT -0.834 15.9994 0 + 12846 WT1 4184 TIP3 H1 HT 0.417 1.008 0 + 12847 WT1 4184 TIP3 H2 HT 0.417 1.008 0 + 12848 WT1 4185 TIP3 OH2 OT -0.834 15.9994 0 + 12849 WT1 4185 TIP3 H1 HT 0.417 1.008 0 + 12850 WT1 4185 TIP3 H2 HT 0.417 1.008 0 + 12851 WT1 4186 TIP3 OH2 OT -0.834 15.9994 0 + 12852 WT1 4186 TIP3 H1 HT 0.417 1.008 0 + 12853 WT1 4186 TIP3 H2 HT 0.417 1.008 0 + 12854 WT1 4187 TIP3 OH2 OT -0.834 15.9994 0 + 12855 WT1 4187 TIP3 H1 HT 0.417 1.008 0 + 12856 WT1 4187 TIP3 H2 HT 0.417 1.008 0 + 12857 WT1 4188 TIP3 OH2 OT -0.834 15.9994 0 + 12858 WT1 4188 TIP3 H1 HT 0.417 1.008 0 + 12859 WT1 4188 TIP3 H2 HT 0.417 1.008 0 + 12860 WT1 4189 TIP3 OH2 OT -0.834 15.9994 0 + 12861 WT1 4189 TIP3 H1 HT 0.417 1.008 0 + 12862 WT1 4189 TIP3 H2 HT 0.417 1.008 0 + 12863 WT1 4190 TIP3 OH2 OT -0.834 15.9994 0 + 12864 WT1 4190 TIP3 H1 HT 0.417 1.008 0 + 12865 WT1 4190 TIP3 H2 HT 0.417 1.008 0 + 12866 WT1 4191 TIP3 OH2 OT -0.834 15.9994 0 + 12867 WT1 4191 TIP3 H1 HT 0.417 1.008 0 + 12868 WT1 4191 TIP3 H2 HT 0.417 1.008 0 + 12869 WT1 4193 TIP3 OH2 OT -0.834 15.9994 0 + 12870 WT1 4193 TIP3 H1 HT 0.417 1.008 0 + 12871 WT1 4193 TIP3 H2 HT 0.417 1.008 0 + 12872 WT1 4194 TIP3 OH2 OT -0.834 15.9994 0 + 12873 WT1 4194 TIP3 H1 HT 0.417 1.008 0 + 12874 WT1 4194 TIP3 H2 HT 0.417 1.008 0 + 12875 WT1 4195 TIP3 OH2 OT -0.834 15.9994 0 + 12876 WT1 4195 TIP3 H1 HT 0.417 1.008 0 + 12877 WT1 4195 TIP3 H2 HT 0.417 1.008 0 + 12878 WT1 4196 TIP3 OH2 OT -0.834 15.9994 0 + 12879 WT1 4196 TIP3 H1 HT 0.417 1.008 0 + 12880 WT1 4196 TIP3 H2 HT 0.417 1.008 0 + 12881 WT1 4197 TIP3 OH2 OT -0.834 15.9994 0 + 12882 WT1 4197 TIP3 H1 HT 0.417 1.008 0 + 12883 WT1 4197 TIP3 H2 HT 0.417 1.008 0 + 12884 WT1 4198 TIP3 OH2 OT -0.834 15.9994 0 + 12885 WT1 4198 TIP3 H1 HT 0.417 1.008 0 + 12886 WT1 4198 TIP3 H2 HT 0.417 1.008 0 + 12887 WT1 4199 TIP3 OH2 OT -0.834 15.9994 0 + 12888 WT1 4199 TIP3 H1 HT 0.417 1.008 0 + 12889 WT1 4199 TIP3 H2 HT 0.417 1.008 0 + 12890 WT1 4201 TIP3 OH2 OT -0.834 15.9994 0 + 12891 WT1 4201 TIP3 H1 HT 0.417 1.008 0 + 12892 WT1 4201 TIP3 H2 HT 0.417 1.008 0 + 12893 WT1 4202 TIP3 OH2 OT -0.834 15.9994 0 + 12894 WT1 4202 TIP3 H1 HT 0.417 1.008 0 + 12895 WT1 4202 TIP3 H2 HT 0.417 1.008 0 + 12896 WT1 4203 TIP3 OH2 OT -0.834 15.9994 0 + 12897 WT1 4203 TIP3 H1 HT 0.417 1.008 0 + 12898 WT1 4203 TIP3 H2 HT 0.417 1.008 0 + 12899 WT1 4204 TIP3 OH2 OT -0.834 15.9994 0 + 12900 WT1 4204 TIP3 H1 HT 0.417 1.008 0 + 12901 WT1 4204 TIP3 H2 HT 0.417 1.008 0 + 12902 WT1 4205 TIP3 OH2 OT -0.834 15.9994 0 + 12903 WT1 4205 TIP3 H1 HT 0.417 1.008 0 + 12904 WT1 4205 TIP3 H2 HT 0.417 1.008 0 + 12905 WT1 4207 TIP3 OH2 OT -0.834 15.9994 0 + 12906 WT1 4207 TIP3 H1 HT 0.417 1.008 0 + 12907 WT1 4207 TIP3 H2 HT 0.417 1.008 0 + 12908 WT1 4214 TIP3 OH2 OT -0.834 15.9994 0 + 12909 WT1 4214 TIP3 H1 HT 0.417 1.008 0 + 12910 WT1 4214 TIP3 H2 HT 0.417 1.008 0 + 12911 WT1 4215 TIP3 OH2 OT -0.834 15.9994 0 + 12912 WT1 4215 TIP3 H1 HT 0.417 1.008 0 + 12913 WT1 4215 TIP3 H2 HT 0.417 1.008 0 + 12914 WT1 4217 TIP3 OH2 OT -0.834 15.9994 0 + 12915 WT1 4217 TIP3 H1 HT 0.417 1.008 0 + 12916 WT1 4217 TIP3 H2 HT 0.417 1.008 0 + 12917 WT1 4218 TIP3 OH2 OT -0.834 15.9994 0 + 12918 WT1 4218 TIP3 H1 HT 0.417 1.008 0 + 12919 WT1 4218 TIP3 H2 HT 0.417 1.008 0 + 12920 WT1 4219 TIP3 OH2 OT -0.834 15.9994 0 + 12921 WT1 4219 TIP3 H1 HT 0.417 1.008 0 + 12922 WT1 4219 TIP3 H2 HT 0.417 1.008 0 + 12923 WT1 4220 TIP3 OH2 OT -0.834 15.9994 0 + 12924 WT1 4220 TIP3 H1 HT 0.417 1.008 0 + 12925 WT1 4220 TIP3 H2 HT 0.417 1.008 0 + 12926 WT1 4221 TIP3 OH2 OT -0.834 15.9994 0 + 12927 WT1 4221 TIP3 H1 HT 0.417 1.008 0 + 12928 WT1 4221 TIP3 H2 HT 0.417 1.008 0 + 12929 WT1 4222 TIP3 OH2 OT -0.834 15.9994 0 + 12930 WT1 4222 TIP3 H1 HT 0.417 1.008 0 + 12931 WT1 4222 TIP3 H2 HT 0.417 1.008 0 + 12932 WT1 4223 TIP3 OH2 OT -0.834 15.9994 0 + 12933 WT1 4223 TIP3 H1 HT 0.417 1.008 0 + 12934 WT1 4223 TIP3 H2 HT 0.417 1.008 0 + 12935 WT1 4224 TIP3 OH2 OT -0.834 15.9994 0 + 12936 WT1 4224 TIP3 H1 HT 0.417 1.008 0 + 12937 WT1 4224 TIP3 H2 HT 0.417 1.008 0 + 12938 WT1 4225 TIP3 OH2 OT -0.834 15.9994 0 + 12939 WT1 4225 TIP3 H1 HT 0.417 1.008 0 + 12940 WT1 4225 TIP3 H2 HT 0.417 1.008 0 + 12941 WT1 4226 TIP3 OH2 OT -0.834 15.9994 0 + 12942 WT1 4226 TIP3 H1 HT 0.417 1.008 0 + 12943 WT1 4226 TIP3 H2 HT 0.417 1.008 0 + 12944 WT1 4227 TIP3 OH2 OT -0.834 15.9994 0 + 12945 WT1 4227 TIP3 H1 HT 0.417 1.008 0 + 12946 WT1 4227 TIP3 H2 HT 0.417 1.008 0 + 12947 WT1 4229 TIP3 OH2 OT -0.834 15.9994 0 + 12948 WT1 4229 TIP3 H1 HT 0.417 1.008 0 + 12949 WT1 4229 TIP3 H2 HT 0.417 1.008 0 + 12950 WT1 4230 TIP3 OH2 OT -0.834 15.9994 0 + 12951 WT1 4230 TIP3 H1 HT 0.417 1.008 0 + 12952 WT1 4230 TIP3 H2 HT 0.417 1.008 0 + 12953 WT1 4232 TIP3 OH2 OT -0.834 15.9994 0 + 12954 WT1 4232 TIP3 H1 HT 0.417 1.008 0 + 12955 WT1 4232 TIP3 H2 HT 0.417 1.008 0 + 12956 WT1 4234 TIP3 OH2 OT -0.834 15.9994 0 + 12957 WT1 4234 TIP3 H1 HT 0.417 1.008 0 + 12958 WT1 4234 TIP3 H2 HT 0.417 1.008 0 + 12959 WT1 4236 TIP3 OH2 OT -0.834 15.9994 0 + 12960 WT1 4236 TIP3 H1 HT 0.417 1.008 0 + 12961 WT1 4236 TIP3 H2 HT 0.417 1.008 0 + 12962 WT1 4238 TIP3 OH2 OT -0.834 15.9994 0 + 12963 WT1 4238 TIP3 H1 HT 0.417 1.008 0 + 12964 WT1 4238 TIP3 H2 HT 0.417 1.008 0 + 12965 WT1 4239 TIP3 OH2 OT -0.834 15.9994 0 + 12966 WT1 4239 TIP3 H1 HT 0.417 1.008 0 + 12967 WT1 4239 TIP3 H2 HT 0.417 1.008 0 + 12968 WT1 4240 TIP3 OH2 OT -0.834 15.9994 0 + 12969 WT1 4240 TIP3 H1 HT 0.417 1.008 0 + 12970 WT1 4240 TIP3 H2 HT 0.417 1.008 0 + 12971 WT1 4241 TIP3 OH2 OT -0.834 15.9994 0 + 12972 WT1 4241 TIP3 H1 HT 0.417 1.008 0 + 12973 WT1 4241 TIP3 H2 HT 0.417 1.008 0 + 12974 WT1 4242 TIP3 OH2 OT -0.834 15.9994 0 + 12975 WT1 4242 TIP3 H1 HT 0.417 1.008 0 + 12976 WT1 4242 TIP3 H2 HT 0.417 1.008 0 + 12977 WT1 4243 TIP3 OH2 OT -0.834 15.9994 0 + 12978 WT1 4243 TIP3 H1 HT 0.417 1.008 0 + 12979 WT1 4243 TIP3 H2 HT 0.417 1.008 0 + 12980 WT1 4245 TIP3 OH2 OT -0.834 15.9994 0 + 12981 WT1 4245 TIP3 H1 HT 0.417 1.008 0 + 12982 WT1 4245 TIP3 H2 HT 0.417 1.008 0 + 12983 WT1 4246 TIP3 OH2 OT -0.834 15.9994 0 + 12984 WT1 4246 TIP3 H1 HT 0.417 1.008 0 + 12985 WT1 4246 TIP3 H2 HT 0.417 1.008 0 + 12986 WT1 4247 TIP3 OH2 OT -0.834 15.9994 0 + 12987 WT1 4247 TIP3 H1 HT 0.417 1.008 0 + 12988 WT1 4247 TIP3 H2 HT 0.417 1.008 0 + 12989 WT1 4248 TIP3 OH2 OT -0.834 15.9994 0 + 12990 WT1 4248 TIP3 H1 HT 0.417 1.008 0 + 12991 WT1 4248 TIP3 H2 HT 0.417 1.008 0 + 12992 WT1 4252 TIP3 OH2 OT -0.834 15.9994 0 + 12993 WT1 4252 TIP3 H1 HT 0.417 1.008 0 + 12994 WT1 4252 TIP3 H2 HT 0.417 1.008 0 + 12995 WT1 4253 TIP3 OH2 OT -0.834 15.9994 0 + 12996 WT1 4253 TIP3 H1 HT 0.417 1.008 0 + 12997 WT1 4253 TIP3 H2 HT 0.417 1.008 0 + 12998 WT1 4254 TIP3 OH2 OT -0.834 15.9994 0 + 12999 WT1 4254 TIP3 H1 HT 0.417 1.008 0 + 13000 WT1 4254 TIP3 H2 HT 0.417 1.008 0 + 13001 WT1 4255 TIP3 OH2 OT -0.834 15.9994 0 + 13002 WT1 4255 TIP3 H1 HT 0.417 1.008 0 + 13003 WT1 4255 TIP3 H2 HT 0.417 1.008 0 + 13004 WT1 4258 TIP3 OH2 OT -0.834 15.9994 0 + 13005 WT1 4258 TIP3 H1 HT 0.417 1.008 0 + 13006 WT1 4258 TIP3 H2 HT 0.417 1.008 0 + 13007 WT1 4259 TIP3 OH2 OT -0.834 15.9994 0 + 13008 WT1 4259 TIP3 H1 HT 0.417 1.008 0 + 13009 WT1 4259 TIP3 H2 HT 0.417 1.008 0 + 13010 WT1 4261 TIP3 OH2 OT -0.834 15.9994 0 + 13011 WT1 4261 TIP3 H1 HT 0.417 1.008 0 + 13012 WT1 4261 TIP3 H2 HT 0.417 1.008 0 + 13013 WT1 4262 TIP3 OH2 OT -0.834 15.9994 0 + 13014 WT1 4262 TIP3 H1 HT 0.417 1.008 0 + 13015 WT1 4262 TIP3 H2 HT 0.417 1.008 0 + 13016 WT1 4263 TIP3 OH2 OT -0.834 15.9994 0 + 13017 WT1 4263 TIP3 H1 HT 0.417 1.008 0 + 13018 WT1 4263 TIP3 H2 HT 0.417 1.008 0 + 13019 WT1 4264 TIP3 OH2 OT -0.834 15.9994 0 + 13020 WT1 4264 TIP3 H1 HT 0.417 1.008 0 + 13021 WT1 4264 TIP3 H2 HT 0.417 1.008 0 + 13022 WT1 4265 TIP3 OH2 OT -0.834 15.9994 0 + 13023 WT1 4265 TIP3 H1 HT 0.417 1.008 0 + 13024 WT1 4265 TIP3 H2 HT 0.417 1.008 0 + 13025 WT1 4266 TIP3 OH2 OT -0.834 15.9994 0 + 13026 WT1 4266 TIP3 H1 HT 0.417 1.008 0 + 13027 WT1 4266 TIP3 H2 HT 0.417 1.008 0 + 13028 WT1 4267 TIP3 OH2 OT -0.834 15.9994 0 + 13029 WT1 4267 TIP3 H1 HT 0.417 1.008 0 + 13030 WT1 4267 TIP3 H2 HT 0.417 1.008 0 + 13031 WT1 4268 TIP3 OH2 OT -0.834 15.9994 0 + 13032 WT1 4268 TIP3 H1 HT 0.417 1.008 0 + 13033 WT1 4268 TIP3 H2 HT 0.417 1.008 0 + 13034 WT1 4269 TIP3 OH2 OT -0.834 15.9994 0 + 13035 WT1 4269 TIP3 H1 HT 0.417 1.008 0 + 13036 WT1 4269 TIP3 H2 HT 0.417 1.008 0 + 13037 WT1 4271 TIP3 OH2 OT -0.834 15.9994 0 + 13038 WT1 4271 TIP3 H1 HT 0.417 1.008 0 + 13039 WT1 4271 TIP3 H2 HT 0.417 1.008 0 + 13040 WT1 4273 TIP3 OH2 OT -0.834 15.9994 0 + 13041 WT1 4273 TIP3 H1 HT 0.417 1.008 0 + 13042 WT1 4273 TIP3 H2 HT 0.417 1.008 0 + 13043 WT1 4275 TIP3 OH2 OT -0.834 15.9994 0 + 13044 WT1 4275 TIP3 H1 HT 0.417 1.008 0 + 13045 WT1 4275 TIP3 H2 HT 0.417 1.008 0 + 13046 WT1 4276 TIP3 OH2 OT -0.834 15.9994 0 + 13047 WT1 4276 TIP3 H1 HT 0.417 1.008 0 + 13048 WT1 4276 TIP3 H2 HT 0.417 1.008 0 + 13049 WT1 4277 TIP3 OH2 OT -0.834 15.9994 0 + 13050 WT1 4277 TIP3 H1 HT 0.417 1.008 0 + 13051 WT1 4277 TIP3 H2 HT 0.417 1.008 0 + 13052 WT1 4278 TIP3 OH2 OT -0.834 15.9994 0 + 13053 WT1 4278 TIP3 H1 HT 0.417 1.008 0 + 13054 WT1 4278 TIP3 H2 HT 0.417 1.008 0 + 13055 WT1 4279 TIP3 OH2 OT -0.834 15.9994 0 + 13056 WT1 4279 TIP3 H1 HT 0.417 1.008 0 + 13057 WT1 4279 TIP3 H2 HT 0.417 1.008 0 + 13058 WT1 4280 TIP3 OH2 OT -0.834 15.9994 0 + 13059 WT1 4280 TIP3 H1 HT 0.417 1.008 0 + 13060 WT1 4280 TIP3 H2 HT 0.417 1.008 0 + 13061 WT1 4281 TIP3 OH2 OT -0.834 15.9994 0 + 13062 WT1 4281 TIP3 H1 HT 0.417 1.008 0 + 13063 WT1 4281 TIP3 H2 HT 0.417 1.008 0 + 13064 WT1 4282 TIP3 OH2 OT -0.834 15.9994 0 + 13065 WT1 4282 TIP3 H1 HT 0.417 1.008 0 + 13066 WT1 4282 TIP3 H2 HT 0.417 1.008 0 + 13067 WT1 4283 TIP3 OH2 OT -0.834 15.9994 0 + 13068 WT1 4283 TIP3 H1 HT 0.417 1.008 0 + 13069 WT1 4283 TIP3 H2 HT 0.417 1.008 0 + 13070 WT1 4284 TIP3 OH2 OT -0.834 15.9994 0 + 13071 WT1 4284 TIP3 H1 HT 0.417 1.008 0 + 13072 WT1 4284 TIP3 H2 HT 0.417 1.008 0 + 13073 WT1 4285 TIP3 OH2 OT -0.834 15.9994 0 + 13074 WT1 4285 TIP3 H1 HT 0.417 1.008 0 + 13075 WT1 4285 TIP3 H2 HT 0.417 1.008 0 + 13076 WT1 4286 TIP3 OH2 OT -0.834 15.9994 0 + 13077 WT1 4286 TIP3 H1 HT 0.417 1.008 0 + 13078 WT1 4286 TIP3 H2 HT 0.417 1.008 0 + 13079 WT1 4287 TIP3 OH2 OT -0.834 15.9994 0 + 13080 WT1 4287 TIP3 H1 HT 0.417 1.008 0 + 13081 WT1 4287 TIP3 H2 HT 0.417 1.008 0 + 13082 WT1 4288 TIP3 OH2 OT -0.834 15.9994 0 + 13083 WT1 4288 TIP3 H1 HT 0.417 1.008 0 + 13084 WT1 4288 TIP3 H2 HT 0.417 1.008 0 + 13085 WT1 4289 TIP3 OH2 OT -0.834 15.9994 0 + 13086 WT1 4289 TIP3 H1 HT 0.417 1.008 0 + 13087 WT1 4289 TIP3 H2 HT 0.417 1.008 0 + 13088 WT1 4290 TIP3 OH2 OT -0.834 15.9994 0 + 13089 WT1 4290 TIP3 H1 HT 0.417 1.008 0 + 13090 WT1 4290 TIP3 H2 HT 0.417 1.008 0 + 13091 WT1 4291 TIP3 OH2 OT -0.834 15.9994 0 + 13092 WT1 4291 TIP3 H1 HT 0.417 1.008 0 + 13093 WT1 4291 TIP3 H2 HT 0.417 1.008 0 + 13094 WT1 4292 TIP3 OH2 OT -0.834 15.9994 0 + 13095 WT1 4292 TIP3 H1 HT 0.417 1.008 0 + 13096 WT1 4292 TIP3 H2 HT 0.417 1.008 0 + 13097 WT1 4294 TIP3 OH2 OT -0.834 15.9994 0 + 13098 WT1 4294 TIP3 H1 HT 0.417 1.008 0 + 13099 WT1 4294 TIP3 H2 HT 0.417 1.008 0 + 13100 WT1 4296 TIP3 OH2 OT -0.834 15.9994 0 + 13101 WT1 4296 TIP3 H1 HT 0.417 1.008 0 + 13102 WT1 4296 TIP3 H2 HT 0.417 1.008 0 + 13103 WT1 4299 TIP3 OH2 OT -0.834 15.9994 0 + 13104 WT1 4299 TIP3 H1 HT 0.417 1.008 0 + 13105 WT1 4299 TIP3 H2 HT 0.417 1.008 0 + 13106 WT1 4300 TIP3 OH2 OT -0.834 15.9994 0 + 13107 WT1 4300 TIP3 H1 HT 0.417 1.008 0 + 13108 WT1 4300 TIP3 H2 HT 0.417 1.008 0 + 13109 WT1 4301 TIP3 OH2 OT -0.834 15.9994 0 + 13110 WT1 4301 TIP3 H1 HT 0.417 1.008 0 + 13111 WT1 4301 TIP3 H2 HT 0.417 1.008 0 + 13112 WT1 4302 TIP3 OH2 OT -0.834 15.9994 0 + 13113 WT1 4302 TIP3 H1 HT 0.417 1.008 0 + 13114 WT1 4302 TIP3 H2 HT 0.417 1.008 0 + 13115 WT1 4303 TIP3 OH2 OT -0.834 15.9994 0 + 13116 WT1 4303 TIP3 H1 HT 0.417 1.008 0 + 13117 WT1 4303 TIP3 H2 HT 0.417 1.008 0 + 13118 WT1 4304 TIP3 OH2 OT -0.834 15.9994 0 + 13119 WT1 4304 TIP3 H1 HT 0.417 1.008 0 + 13120 WT1 4304 TIP3 H2 HT 0.417 1.008 0 + 13121 WT1 4305 TIP3 OH2 OT -0.834 15.9994 0 + 13122 WT1 4305 TIP3 H1 HT 0.417 1.008 0 + 13123 WT1 4305 TIP3 H2 HT 0.417 1.008 0 + 13124 WT1 4306 TIP3 OH2 OT -0.834 15.9994 0 + 13125 WT1 4306 TIP3 H1 HT 0.417 1.008 0 + 13126 WT1 4306 TIP3 H2 HT 0.417 1.008 0 + 13127 WT1 4307 TIP3 OH2 OT -0.834 15.9994 0 + 13128 WT1 4307 TIP3 H1 HT 0.417 1.008 0 + 13129 WT1 4307 TIP3 H2 HT 0.417 1.008 0 + 13130 WT1 4308 TIP3 OH2 OT -0.834 15.9994 0 + 13131 WT1 4308 TIP3 H1 HT 0.417 1.008 0 + 13132 WT1 4308 TIP3 H2 HT 0.417 1.008 0 + 13133 WT1 4309 TIP3 OH2 OT -0.834 15.9994 0 + 13134 WT1 4309 TIP3 H1 HT 0.417 1.008 0 + 13135 WT1 4309 TIP3 H2 HT 0.417 1.008 0 + 13136 WT1 4310 TIP3 OH2 OT -0.834 15.9994 0 + 13137 WT1 4310 TIP3 H1 HT 0.417 1.008 0 + 13138 WT1 4310 TIP3 H2 HT 0.417 1.008 0 + 13139 WT1 4311 TIP3 OH2 OT -0.834 15.9994 0 + 13140 WT1 4311 TIP3 H1 HT 0.417 1.008 0 + 13141 WT1 4311 TIP3 H2 HT 0.417 1.008 0 + 13142 WT1 4312 TIP3 OH2 OT -0.834 15.9994 0 + 13143 WT1 4312 TIP3 H1 HT 0.417 1.008 0 + 13144 WT1 4312 TIP3 H2 HT 0.417 1.008 0 + 13145 WT1 4313 TIP3 OH2 OT -0.834 15.9994 0 + 13146 WT1 4313 TIP3 H1 HT 0.417 1.008 0 + 13147 WT1 4313 TIP3 H2 HT 0.417 1.008 0 + 13148 WT1 4314 TIP3 OH2 OT -0.834 15.9994 0 + 13149 WT1 4314 TIP3 H1 HT 0.417 1.008 0 + 13150 WT1 4314 TIP3 H2 HT 0.417 1.008 0 + 13151 WT1 4317 TIP3 OH2 OT -0.834 15.9994 0 + 13152 WT1 4317 TIP3 H1 HT 0.417 1.008 0 + 13153 WT1 4317 TIP3 H2 HT 0.417 1.008 0 + 13154 WT1 4318 TIP3 OH2 OT -0.834 15.9994 0 + 13155 WT1 4318 TIP3 H1 HT 0.417 1.008 0 + 13156 WT1 4318 TIP3 H2 HT 0.417 1.008 0 + 13157 WT1 4319 TIP3 OH2 OT -0.834 15.9994 0 + 13158 WT1 4319 TIP3 H1 HT 0.417 1.008 0 + 13159 WT1 4319 TIP3 H2 HT 0.417 1.008 0 + 13160 WT1 4320 TIP3 OH2 OT -0.834 15.9994 0 + 13161 WT1 4320 TIP3 H1 HT 0.417 1.008 0 + 13162 WT1 4320 TIP3 H2 HT 0.417 1.008 0 + 13163 WT1 4321 TIP3 OH2 OT -0.834 15.9994 0 + 13164 WT1 4321 TIP3 H1 HT 0.417 1.008 0 + 13165 WT1 4321 TIP3 H2 HT 0.417 1.008 0 + 13166 WT1 4322 TIP3 OH2 OT -0.834 15.9994 0 + 13167 WT1 4322 TIP3 H1 HT 0.417 1.008 0 + 13168 WT1 4322 TIP3 H2 HT 0.417 1.008 0 + 13169 WT1 4323 TIP3 OH2 OT -0.834 15.9994 0 + 13170 WT1 4323 TIP3 H1 HT 0.417 1.008 0 + 13171 WT1 4323 TIP3 H2 HT 0.417 1.008 0 + 13172 WT1 4324 TIP3 OH2 OT -0.834 15.9994 0 + 13173 WT1 4324 TIP3 H1 HT 0.417 1.008 0 + 13174 WT1 4324 TIP3 H2 HT 0.417 1.008 0 + 13175 WT1 4325 TIP3 OH2 OT -0.834 15.9994 0 + 13176 WT1 4325 TIP3 H1 HT 0.417 1.008 0 + 13177 WT1 4325 TIP3 H2 HT 0.417 1.008 0 + 13178 WT1 4326 TIP3 OH2 OT -0.834 15.9994 0 + 13179 WT1 4326 TIP3 H1 HT 0.417 1.008 0 + 13180 WT1 4326 TIP3 H2 HT 0.417 1.008 0 + 13181 WT1 4327 TIP3 OH2 OT -0.834 15.9994 0 + 13182 WT1 4327 TIP3 H1 HT 0.417 1.008 0 + 13183 WT1 4327 TIP3 H2 HT 0.417 1.008 0 + 13184 WT1 4328 TIP3 OH2 OT -0.834 15.9994 0 + 13185 WT1 4328 TIP3 H1 HT 0.417 1.008 0 + 13186 WT1 4328 TIP3 H2 HT 0.417 1.008 0 + 13187 WT1 4329 TIP3 OH2 OT -0.834 15.9994 0 + 13188 WT1 4329 TIP3 H1 HT 0.417 1.008 0 + 13189 WT1 4329 TIP3 H2 HT 0.417 1.008 0 + 13190 WT1 4330 TIP3 OH2 OT -0.834 15.9994 0 + 13191 WT1 4330 TIP3 H1 HT 0.417 1.008 0 + 13192 WT1 4330 TIP3 H2 HT 0.417 1.008 0 + 13193 WT1 4331 TIP3 OH2 OT -0.834 15.9994 0 + 13194 WT1 4331 TIP3 H1 HT 0.417 1.008 0 + 13195 WT1 4331 TIP3 H2 HT 0.417 1.008 0 + 13196 WT1 4332 TIP3 OH2 OT -0.834 15.9994 0 + 13197 WT1 4332 TIP3 H1 HT 0.417 1.008 0 + 13198 WT1 4332 TIP3 H2 HT 0.417 1.008 0 + 13199 WT1 4333 TIP3 OH2 OT -0.834 15.9994 0 + 13200 WT1 4333 TIP3 H1 HT 0.417 1.008 0 + 13201 WT1 4333 TIP3 H2 HT 0.417 1.008 0 + 13202 WT1 4334 TIP3 OH2 OT -0.834 15.9994 0 + 13203 WT1 4334 TIP3 H1 HT 0.417 1.008 0 + 13204 WT1 4334 TIP3 H2 HT 0.417 1.008 0 + 13205 WT1 4335 TIP3 OH2 OT -0.834 15.9994 0 + 13206 WT1 4335 TIP3 H1 HT 0.417 1.008 0 + 13207 WT1 4335 TIP3 H2 HT 0.417 1.008 0 + 13208 WT1 4336 TIP3 OH2 OT -0.834 15.9994 0 + 13209 WT1 4336 TIP3 H1 HT 0.417 1.008 0 + 13210 WT1 4336 TIP3 H2 HT 0.417 1.008 0 + 13211 WT1 4338 TIP3 OH2 OT -0.834 15.9994 0 + 13212 WT1 4338 TIP3 H1 HT 0.417 1.008 0 + 13213 WT1 4338 TIP3 H2 HT 0.417 1.008 0 + 13214 WT1 4339 TIP3 OH2 OT -0.834 15.9994 0 + 13215 WT1 4339 TIP3 H1 HT 0.417 1.008 0 + 13216 WT1 4339 TIP3 H2 HT 0.417 1.008 0 + 13217 WT1 4340 TIP3 OH2 OT -0.834 15.9994 0 + 13218 WT1 4340 TIP3 H1 HT 0.417 1.008 0 + 13219 WT1 4340 TIP3 H2 HT 0.417 1.008 0 + 13220 WT1 4341 TIP3 OH2 OT -0.834 15.9994 0 + 13221 WT1 4341 TIP3 H1 HT 0.417 1.008 0 + 13222 WT1 4341 TIP3 H2 HT 0.417 1.008 0 + 13223 WT1 4342 TIP3 OH2 OT -0.834 15.9994 0 + 13224 WT1 4342 TIP3 H1 HT 0.417 1.008 0 + 13225 WT1 4342 TIP3 H2 HT 0.417 1.008 0 + 13226 WT1 4343 TIP3 OH2 OT -0.834 15.9994 0 + 13227 WT1 4343 TIP3 H1 HT 0.417 1.008 0 + 13228 WT1 4343 TIP3 H2 HT 0.417 1.008 0 + 13229 WT1 4344 TIP3 OH2 OT -0.834 15.9994 0 + 13230 WT1 4344 TIP3 H1 HT 0.417 1.008 0 + 13231 WT1 4344 TIP3 H2 HT 0.417 1.008 0 + 13232 WT1 4345 TIP3 OH2 OT -0.834 15.9994 0 + 13233 WT1 4345 TIP3 H1 HT 0.417 1.008 0 + 13234 WT1 4345 TIP3 H2 HT 0.417 1.008 0 + 13235 WT1 4346 TIP3 OH2 OT -0.834 15.9994 0 + 13236 WT1 4346 TIP3 H1 HT 0.417 1.008 0 + 13237 WT1 4346 TIP3 H2 HT 0.417 1.008 0 + 13238 WT1 4347 TIP3 OH2 OT -0.834 15.9994 0 + 13239 WT1 4347 TIP3 H1 HT 0.417 1.008 0 + 13240 WT1 4347 TIP3 H2 HT 0.417 1.008 0 + 13241 WT1 4348 TIP3 OH2 OT -0.834 15.9994 0 + 13242 WT1 4348 TIP3 H1 HT 0.417 1.008 0 + 13243 WT1 4348 TIP3 H2 HT 0.417 1.008 0 + 13244 WT1 4349 TIP3 OH2 OT -0.834 15.9994 0 + 13245 WT1 4349 TIP3 H1 HT 0.417 1.008 0 + 13246 WT1 4349 TIP3 H2 HT 0.417 1.008 0 + 13247 WT1 4350 TIP3 OH2 OT -0.834 15.9994 0 + 13248 WT1 4350 TIP3 H1 HT 0.417 1.008 0 + 13249 WT1 4350 TIP3 H2 HT 0.417 1.008 0 + 13250 WT1 4351 TIP3 OH2 OT -0.834 15.9994 0 + 13251 WT1 4351 TIP3 H1 HT 0.417 1.008 0 + 13252 WT1 4351 TIP3 H2 HT 0.417 1.008 0 + 13253 WT1 4352 TIP3 OH2 OT -0.834 15.9994 0 + 13254 WT1 4352 TIP3 H1 HT 0.417 1.008 0 + 13255 WT1 4352 TIP3 H2 HT 0.417 1.008 0 + 13256 WT1 4353 TIP3 OH2 OT -0.834 15.9994 0 + 13257 WT1 4353 TIP3 H1 HT 0.417 1.008 0 + 13258 WT1 4353 TIP3 H2 HT 0.417 1.008 0 + 13259 WT1 4354 TIP3 OH2 OT -0.834 15.9994 0 + 13260 WT1 4354 TIP3 H1 HT 0.417 1.008 0 + 13261 WT1 4354 TIP3 H2 HT 0.417 1.008 0 + 13262 WT1 4355 TIP3 OH2 OT -0.834 15.9994 0 + 13263 WT1 4355 TIP3 H1 HT 0.417 1.008 0 + 13264 WT1 4355 TIP3 H2 HT 0.417 1.008 0 + 13265 WT1 4356 TIP3 OH2 OT -0.834 15.9994 0 + 13266 WT1 4356 TIP3 H1 HT 0.417 1.008 0 + 13267 WT1 4356 TIP3 H2 HT 0.417 1.008 0 + 13268 WT1 4357 TIP3 OH2 OT -0.834 15.9994 0 + 13269 WT1 4357 TIP3 H1 HT 0.417 1.008 0 + 13270 WT1 4357 TIP3 H2 HT 0.417 1.008 0 + 13271 WT1 4359 TIP3 OH2 OT -0.834 15.9994 0 + 13272 WT1 4359 TIP3 H1 HT 0.417 1.008 0 + 13273 WT1 4359 TIP3 H2 HT 0.417 1.008 0 + 13274 WT1 4360 TIP3 OH2 OT -0.834 15.9994 0 + 13275 WT1 4360 TIP3 H1 HT 0.417 1.008 0 + 13276 WT1 4360 TIP3 H2 HT 0.417 1.008 0 + 13277 WT1 4361 TIP3 OH2 OT -0.834 15.9994 0 + 13278 WT1 4361 TIP3 H1 HT 0.417 1.008 0 + 13279 WT1 4361 TIP3 H2 HT 0.417 1.008 0 + 13280 WT1 4362 TIP3 OH2 OT -0.834 15.9994 0 + 13281 WT1 4362 TIP3 H1 HT 0.417 1.008 0 + 13282 WT1 4362 TIP3 H2 HT 0.417 1.008 0 + 13283 WT1 4363 TIP3 OH2 OT -0.834 15.9994 0 + 13284 WT1 4363 TIP3 H1 HT 0.417 1.008 0 + 13285 WT1 4363 TIP3 H2 HT 0.417 1.008 0 + 13286 WT1 4364 TIP3 OH2 OT -0.834 15.9994 0 + 13287 WT1 4364 TIP3 H1 HT 0.417 1.008 0 + 13288 WT1 4364 TIP3 H2 HT 0.417 1.008 0 + 13289 WT1 4365 TIP3 OH2 OT -0.834 15.9994 0 + 13290 WT1 4365 TIP3 H1 HT 0.417 1.008 0 + 13291 WT1 4365 TIP3 H2 HT 0.417 1.008 0 + 13292 WT1 4366 TIP3 OH2 OT -0.834 15.9994 0 + 13293 WT1 4366 TIP3 H1 HT 0.417 1.008 0 + 13294 WT1 4366 TIP3 H2 HT 0.417 1.008 0 + 13295 WT1 4367 TIP3 OH2 OT -0.834 15.9994 0 + 13296 WT1 4367 TIP3 H1 HT 0.417 1.008 0 + 13297 WT1 4367 TIP3 H2 HT 0.417 1.008 0 + 13298 WT1 4368 TIP3 OH2 OT -0.834 15.9994 0 + 13299 WT1 4368 TIP3 H1 HT 0.417 1.008 0 + 13300 WT1 4368 TIP3 H2 HT 0.417 1.008 0 + 13301 WT1 4369 TIP3 OH2 OT -0.834 15.9994 0 + 13302 WT1 4369 TIP3 H1 HT 0.417 1.008 0 + 13303 WT1 4369 TIP3 H2 HT 0.417 1.008 0 + 13304 WT1 4370 TIP3 OH2 OT -0.834 15.9994 0 + 13305 WT1 4370 TIP3 H1 HT 0.417 1.008 0 + 13306 WT1 4370 TIP3 H2 HT 0.417 1.008 0 + 13307 WT1 4371 TIP3 OH2 OT -0.834 15.9994 0 + 13308 WT1 4371 TIP3 H1 HT 0.417 1.008 0 + 13309 WT1 4371 TIP3 H2 HT 0.417 1.008 0 + 13310 WT1 4372 TIP3 OH2 OT -0.834 15.9994 0 + 13311 WT1 4372 TIP3 H1 HT 0.417 1.008 0 + 13312 WT1 4372 TIP3 H2 HT 0.417 1.008 0 + 13313 WT1 4373 TIP3 OH2 OT -0.834 15.9994 0 + 13314 WT1 4373 TIP3 H1 HT 0.417 1.008 0 + 13315 WT1 4373 TIP3 H2 HT 0.417 1.008 0 + 13316 WT1 4374 TIP3 OH2 OT -0.834 15.9994 0 + 13317 WT1 4374 TIP3 H1 HT 0.417 1.008 0 + 13318 WT1 4374 TIP3 H2 HT 0.417 1.008 0 + 13319 WT1 4375 TIP3 OH2 OT -0.834 15.9994 0 + 13320 WT1 4375 TIP3 H1 HT 0.417 1.008 0 + 13321 WT1 4375 TIP3 H2 HT 0.417 1.008 0 + 13322 WT1 4376 TIP3 OH2 OT -0.834 15.9994 0 + 13323 WT1 4376 TIP3 H1 HT 0.417 1.008 0 + 13324 WT1 4376 TIP3 H2 HT 0.417 1.008 0 + 13325 WT1 4377 TIP3 OH2 OT -0.834 15.9994 0 + 13326 WT1 4377 TIP3 H1 HT 0.417 1.008 0 + 13327 WT1 4377 TIP3 H2 HT 0.417 1.008 0 + 13328 WT1 4379 TIP3 OH2 OT -0.834 15.9994 0 + 13329 WT1 4379 TIP3 H1 HT 0.417 1.008 0 + 13330 WT1 4379 TIP3 H2 HT 0.417 1.008 0 + 13331 WT1 4380 TIP3 OH2 OT -0.834 15.9994 0 + 13332 WT1 4380 TIP3 H1 HT 0.417 1.008 0 + 13333 WT1 4380 TIP3 H2 HT 0.417 1.008 0 + 13334 WT1 4381 TIP3 OH2 OT -0.834 15.9994 0 + 13335 WT1 4381 TIP3 H1 HT 0.417 1.008 0 + 13336 WT1 4381 TIP3 H2 HT 0.417 1.008 0 + 13337 WT1 4382 TIP3 OH2 OT -0.834 15.9994 0 + 13338 WT1 4382 TIP3 H1 HT 0.417 1.008 0 + 13339 WT1 4382 TIP3 H2 HT 0.417 1.008 0 + 13340 WT1 4383 TIP3 OH2 OT -0.834 15.9994 0 + 13341 WT1 4383 TIP3 H1 HT 0.417 1.008 0 + 13342 WT1 4383 TIP3 H2 HT 0.417 1.008 0 + 13343 WT1 4385 TIP3 OH2 OT -0.834 15.9994 0 + 13344 WT1 4385 TIP3 H1 HT 0.417 1.008 0 + 13345 WT1 4385 TIP3 H2 HT 0.417 1.008 0 + 13346 WT1 4386 TIP3 OH2 OT -0.834 15.9994 0 + 13347 WT1 4386 TIP3 H1 HT 0.417 1.008 0 + 13348 WT1 4386 TIP3 H2 HT 0.417 1.008 0 + 13349 WT1 4387 TIP3 OH2 OT -0.834 15.9994 0 + 13350 WT1 4387 TIP3 H1 HT 0.417 1.008 0 + 13351 WT1 4387 TIP3 H2 HT 0.417 1.008 0 + 13352 WT1 4388 TIP3 OH2 OT -0.834 15.9994 0 + 13353 WT1 4388 TIP3 H1 HT 0.417 1.008 0 + 13354 WT1 4388 TIP3 H2 HT 0.417 1.008 0 + 13355 WT1 4389 TIP3 OH2 OT -0.834 15.9994 0 + 13356 WT1 4389 TIP3 H1 HT 0.417 1.008 0 + 13357 WT1 4389 TIP3 H2 HT 0.417 1.008 0 + 13358 WT1 4390 TIP3 OH2 OT -0.834 15.9994 0 + 13359 WT1 4390 TIP3 H1 HT 0.417 1.008 0 + 13360 WT1 4390 TIP3 H2 HT 0.417 1.008 0 + 13361 WT1 4391 TIP3 OH2 OT -0.834 15.9994 0 + 13362 WT1 4391 TIP3 H1 HT 0.417 1.008 0 + 13363 WT1 4391 TIP3 H2 HT 0.417 1.008 0 + 13364 WT1 4392 TIP3 OH2 OT -0.834 15.9994 0 + 13365 WT1 4392 TIP3 H1 HT 0.417 1.008 0 + 13366 WT1 4392 TIP3 H2 HT 0.417 1.008 0 + 13367 WT1 4393 TIP3 OH2 OT -0.834 15.9994 0 + 13368 WT1 4393 TIP3 H1 HT 0.417 1.008 0 + 13369 WT1 4393 TIP3 H2 HT 0.417 1.008 0 + 13370 WT1 4394 TIP3 OH2 OT -0.834 15.9994 0 + 13371 WT1 4394 TIP3 H1 HT 0.417 1.008 0 + 13372 WT1 4394 TIP3 H2 HT 0.417 1.008 0 + 13373 WT1 4395 TIP3 OH2 OT -0.834 15.9994 0 + 13374 WT1 4395 TIP3 H1 HT 0.417 1.008 0 + 13375 WT1 4395 TIP3 H2 HT 0.417 1.008 0 + 13376 WT1 4396 TIP3 OH2 OT -0.834 15.9994 0 + 13377 WT1 4396 TIP3 H1 HT 0.417 1.008 0 + 13378 WT1 4396 TIP3 H2 HT 0.417 1.008 0 + 13379 WT1 4397 TIP3 OH2 OT -0.834 15.9994 0 + 13380 WT1 4397 TIP3 H1 HT 0.417 1.008 0 + 13381 WT1 4397 TIP3 H2 HT 0.417 1.008 0 + 13382 WT1 4398 TIP3 OH2 OT -0.834 15.9994 0 + 13383 WT1 4398 TIP3 H1 HT 0.417 1.008 0 + 13384 WT1 4398 TIP3 H2 HT 0.417 1.008 0 + 13385 WT1 4399 TIP3 OH2 OT -0.834 15.9994 0 + 13386 WT1 4399 TIP3 H1 HT 0.417 1.008 0 + 13387 WT1 4399 TIP3 H2 HT 0.417 1.008 0 + 13388 WT1 4400 TIP3 OH2 OT -0.834 15.9994 0 + 13389 WT1 4400 TIP3 H1 HT 0.417 1.008 0 + 13390 WT1 4400 TIP3 H2 HT 0.417 1.008 0 + 13391 WT1 4401 TIP3 OH2 OT -0.834 15.9994 0 + 13392 WT1 4401 TIP3 H1 HT 0.417 1.008 0 + 13393 WT1 4401 TIP3 H2 HT 0.417 1.008 0 + 13394 WT1 4402 TIP3 OH2 OT -0.834 15.9994 0 + 13395 WT1 4402 TIP3 H1 HT 0.417 1.008 0 + 13396 WT1 4402 TIP3 H2 HT 0.417 1.008 0 + 13397 WT1 4403 TIP3 OH2 OT -0.834 15.9994 0 + 13398 WT1 4403 TIP3 H1 HT 0.417 1.008 0 + 13399 WT1 4403 TIP3 H2 HT 0.417 1.008 0 + 13400 WT1 4404 TIP3 OH2 OT -0.834 15.9994 0 + 13401 WT1 4404 TIP3 H1 HT 0.417 1.008 0 + 13402 WT1 4404 TIP3 H2 HT 0.417 1.008 0 + 13403 WT1 4405 TIP3 OH2 OT -0.834 15.9994 0 + 13404 WT1 4405 TIP3 H1 HT 0.417 1.008 0 + 13405 WT1 4405 TIP3 H2 HT 0.417 1.008 0 + 13406 WT1 4406 TIP3 OH2 OT -0.834 15.9994 0 + 13407 WT1 4406 TIP3 H1 HT 0.417 1.008 0 + 13408 WT1 4406 TIP3 H2 HT 0.417 1.008 0 + 13409 WT1 4407 TIP3 OH2 OT -0.834 15.9994 0 + 13410 WT1 4407 TIP3 H1 HT 0.417 1.008 0 + 13411 WT1 4407 TIP3 H2 HT 0.417 1.008 0 + 13412 WT1 4408 TIP3 OH2 OT -0.834 15.9994 0 + 13413 WT1 4408 TIP3 H1 HT 0.417 1.008 0 + 13414 WT1 4408 TIP3 H2 HT 0.417 1.008 0 + 13415 WT1 4409 TIP3 OH2 OT -0.834 15.9994 0 + 13416 WT1 4409 TIP3 H1 HT 0.417 1.008 0 + 13417 WT1 4409 TIP3 H2 HT 0.417 1.008 0 + 13418 WT1 4410 TIP3 OH2 OT -0.834 15.9994 0 + 13419 WT1 4410 TIP3 H1 HT 0.417 1.008 0 + 13420 WT1 4410 TIP3 H2 HT 0.417 1.008 0 + 13421 WT1 4411 TIP3 OH2 OT -0.834 15.9994 0 + 13422 WT1 4411 TIP3 H1 HT 0.417 1.008 0 + 13423 WT1 4411 TIP3 H2 HT 0.417 1.008 0 + 13424 WT1 4412 TIP3 OH2 OT -0.834 15.9994 0 + 13425 WT1 4412 TIP3 H1 HT 0.417 1.008 0 + 13426 WT1 4412 TIP3 H2 HT 0.417 1.008 0 + 13427 WT1 4413 TIP3 OH2 OT -0.834 15.9994 0 + 13428 WT1 4413 TIP3 H1 HT 0.417 1.008 0 + 13429 WT1 4413 TIP3 H2 HT 0.417 1.008 0 + 13430 WT1 4414 TIP3 OH2 OT -0.834 15.9994 0 + 13431 WT1 4414 TIP3 H1 HT 0.417 1.008 0 + 13432 WT1 4414 TIP3 H2 HT 0.417 1.008 0 + 13433 WT1 4415 TIP3 OH2 OT -0.834 15.9994 0 + 13434 WT1 4415 TIP3 H1 HT 0.417 1.008 0 + 13435 WT1 4415 TIP3 H2 HT 0.417 1.008 0 + 13436 WT1 4416 TIP3 OH2 OT -0.834 15.9994 0 + 13437 WT1 4416 TIP3 H1 HT 0.417 1.008 0 + 13438 WT1 4416 TIP3 H2 HT 0.417 1.008 0 + 13439 WT1 4417 TIP3 OH2 OT -0.834 15.9994 0 + 13440 WT1 4417 TIP3 H1 HT 0.417 1.008 0 + 13441 WT1 4417 TIP3 H2 HT 0.417 1.008 0 + 13442 WT1 4418 TIP3 OH2 OT -0.834 15.9994 0 + 13443 WT1 4418 TIP3 H1 HT 0.417 1.008 0 + 13444 WT1 4418 TIP3 H2 HT 0.417 1.008 0 + 13445 WT1 4419 TIP3 OH2 OT -0.834 15.9994 0 + 13446 WT1 4419 TIP3 H1 HT 0.417 1.008 0 + 13447 WT1 4419 TIP3 H2 HT 0.417 1.008 0 + 13448 WT1 4421 TIP3 OH2 OT -0.834 15.9994 0 + 13449 WT1 4421 TIP3 H1 HT 0.417 1.008 0 + 13450 WT1 4421 TIP3 H2 HT 0.417 1.008 0 + 13451 WT1 4422 TIP3 OH2 OT -0.834 15.9994 0 + 13452 WT1 4422 TIP3 H1 HT 0.417 1.008 0 + 13453 WT1 4422 TIP3 H2 HT 0.417 1.008 0 + 13454 WT1 4423 TIP3 OH2 OT -0.834 15.9994 0 + 13455 WT1 4423 TIP3 H1 HT 0.417 1.008 0 + 13456 WT1 4423 TIP3 H2 HT 0.417 1.008 0 + 13457 WT1 4424 TIP3 OH2 OT -0.834 15.9994 0 + 13458 WT1 4424 TIP3 H1 HT 0.417 1.008 0 + 13459 WT1 4424 TIP3 H2 HT 0.417 1.008 0 + 13460 WT1 4425 TIP3 OH2 OT -0.834 15.9994 0 + 13461 WT1 4425 TIP3 H1 HT 0.417 1.008 0 + 13462 WT1 4425 TIP3 H2 HT 0.417 1.008 0 + 13463 WT1 4426 TIP3 OH2 OT -0.834 15.9994 0 + 13464 WT1 4426 TIP3 H1 HT 0.417 1.008 0 + 13465 WT1 4426 TIP3 H2 HT 0.417 1.008 0 + 13466 WT1 4427 TIP3 OH2 OT -0.834 15.9994 0 + 13467 WT1 4427 TIP3 H1 HT 0.417 1.008 0 + 13468 WT1 4427 TIP3 H2 HT 0.417 1.008 0 + 13469 WT1 4428 TIP3 OH2 OT -0.834 15.9994 0 + 13470 WT1 4428 TIP3 H1 HT 0.417 1.008 0 + 13471 WT1 4428 TIP3 H2 HT 0.417 1.008 0 + 13472 WT1 4429 TIP3 OH2 OT -0.834 15.9994 0 + 13473 WT1 4429 TIP3 H1 HT 0.417 1.008 0 + 13474 WT1 4429 TIP3 H2 HT 0.417 1.008 0 + 13475 WT1 4430 TIP3 OH2 OT -0.834 15.9994 0 + 13476 WT1 4430 TIP3 H1 HT 0.417 1.008 0 + 13477 WT1 4430 TIP3 H2 HT 0.417 1.008 0 + 13478 WT1 4431 TIP3 OH2 OT -0.834 15.9994 0 + 13479 WT1 4431 TIP3 H1 HT 0.417 1.008 0 + 13480 WT1 4431 TIP3 H2 HT 0.417 1.008 0 + 13481 WT1 4432 TIP3 OH2 OT -0.834 15.9994 0 + 13482 WT1 4432 TIP3 H1 HT 0.417 1.008 0 + 13483 WT1 4432 TIP3 H2 HT 0.417 1.008 0 + 13484 WT1 4433 TIP3 OH2 OT -0.834 15.9994 0 + 13485 WT1 4433 TIP3 H1 HT 0.417 1.008 0 + 13486 WT1 4433 TIP3 H2 HT 0.417 1.008 0 + 13487 WT1 4434 TIP3 OH2 OT -0.834 15.9994 0 + 13488 WT1 4434 TIP3 H1 HT 0.417 1.008 0 + 13489 WT1 4434 TIP3 H2 HT 0.417 1.008 0 + 13490 WT1 4435 TIP3 OH2 OT -0.834 15.9994 0 + 13491 WT1 4435 TIP3 H1 HT 0.417 1.008 0 + 13492 WT1 4435 TIP3 H2 HT 0.417 1.008 0 + 13493 WT1 4436 TIP3 OH2 OT -0.834 15.9994 0 + 13494 WT1 4436 TIP3 H1 HT 0.417 1.008 0 + 13495 WT1 4436 TIP3 H2 HT 0.417 1.008 0 + 13496 WT1 4437 TIP3 OH2 OT -0.834 15.9994 0 + 13497 WT1 4437 TIP3 H1 HT 0.417 1.008 0 + 13498 WT1 4437 TIP3 H2 HT 0.417 1.008 0 + 13499 WT1 4438 TIP3 OH2 OT -0.834 15.9994 0 + 13500 WT1 4438 TIP3 H1 HT 0.417 1.008 0 + 13501 WT1 4438 TIP3 H2 HT 0.417 1.008 0 + 13502 WT1 4439 TIP3 OH2 OT -0.834 15.9994 0 + 13503 WT1 4439 TIP3 H1 HT 0.417 1.008 0 + 13504 WT1 4439 TIP3 H2 HT 0.417 1.008 0 + 13505 WT1 4440 TIP3 OH2 OT -0.834 15.9994 0 + 13506 WT1 4440 TIP3 H1 HT 0.417 1.008 0 + 13507 WT1 4440 TIP3 H2 HT 0.417 1.008 0 + 13508 WT1 4441 TIP3 OH2 OT -0.834 15.9994 0 + 13509 WT1 4441 TIP3 H1 HT 0.417 1.008 0 + 13510 WT1 4441 TIP3 H2 HT 0.417 1.008 0 + 13511 WT1 4442 TIP3 OH2 OT -0.834 15.9994 0 + 13512 WT1 4442 TIP3 H1 HT 0.417 1.008 0 + 13513 WT1 4442 TIP3 H2 HT 0.417 1.008 0 + 13514 WT1 4443 TIP3 OH2 OT -0.834 15.9994 0 + 13515 WT1 4443 TIP3 H1 HT 0.417 1.008 0 + 13516 WT1 4443 TIP3 H2 HT 0.417 1.008 0 + 13517 WT1 4444 TIP3 OH2 OT -0.834 15.9994 0 + 13518 WT1 4444 TIP3 H1 HT 0.417 1.008 0 + 13519 WT1 4444 TIP3 H2 HT 0.417 1.008 0 + 13520 WT1 4445 TIP3 OH2 OT -0.834 15.9994 0 + 13521 WT1 4445 TIP3 H1 HT 0.417 1.008 0 + 13522 WT1 4445 TIP3 H2 HT 0.417 1.008 0 + 13523 WT1 4446 TIP3 OH2 OT -0.834 15.9994 0 + 13524 WT1 4446 TIP3 H1 HT 0.417 1.008 0 + 13525 WT1 4446 TIP3 H2 HT 0.417 1.008 0 + 13526 WT1 4447 TIP3 OH2 OT -0.834 15.9994 0 + 13527 WT1 4447 TIP3 H1 HT 0.417 1.008 0 + 13528 WT1 4447 TIP3 H2 HT 0.417 1.008 0 + 13529 WT1 4448 TIP3 OH2 OT -0.834 15.9994 0 + 13530 WT1 4448 TIP3 H1 HT 0.417 1.008 0 + 13531 WT1 4448 TIP3 H2 HT 0.417 1.008 0 + 13532 WT1 4449 TIP3 OH2 OT -0.834 15.9994 0 + 13533 WT1 4449 TIP3 H1 HT 0.417 1.008 0 + 13534 WT1 4449 TIP3 H2 HT 0.417 1.008 0 + 13535 WT1 4450 TIP3 OH2 OT -0.834 15.9994 0 + 13536 WT1 4450 TIP3 H1 HT 0.417 1.008 0 + 13537 WT1 4450 TIP3 H2 HT 0.417 1.008 0 + 13538 WT1 4451 TIP3 OH2 OT -0.834 15.9994 0 + 13539 WT1 4451 TIP3 H1 HT 0.417 1.008 0 + 13540 WT1 4451 TIP3 H2 HT 0.417 1.008 0 + 13541 WT1 4452 TIP3 OH2 OT -0.834 15.9994 0 + 13542 WT1 4452 TIP3 H1 HT 0.417 1.008 0 + 13543 WT1 4452 TIP3 H2 HT 0.417 1.008 0 + 13544 WT1 4453 TIP3 OH2 OT -0.834 15.9994 0 + 13545 WT1 4453 TIP3 H1 HT 0.417 1.008 0 + 13546 WT1 4453 TIP3 H2 HT 0.417 1.008 0 + 13547 WT1 4454 TIP3 OH2 OT -0.834 15.9994 0 + 13548 WT1 4454 TIP3 H1 HT 0.417 1.008 0 + 13549 WT1 4454 TIP3 H2 HT 0.417 1.008 0 + 13550 WT1 4455 TIP3 OH2 OT -0.834 15.9994 0 + 13551 WT1 4455 TIP3 H1 HT 0.417 1.008 0 + 13552 WT1 4455 TIP3 H2 HT 0.417 1.008 0 + 13553 WT1 4456 TIP3 OH2 OT -0.834 15.9994 0 + 13554 WT1 4456 TIP3 H1 HT 0.417 1.008 0 + 13555 WT1 4456 TIP3 H2 HT 0.417 1.008 0 + 13556 WT1 4457 TIP3 OH2 OT -0.834 15.9994 0 + 13557 WT1 4457 TIP3 H1 HT 0.417 1.008 0 + 13558 WT1 4457 TIP3 H2 HT 0.417 1.008 0 + 13559 WT1 4458 TIP3 OH2 OT -0.834 15.9994 0 + 13560 WT1 4458 TIP3 H1 HT 0.417 1.008 0 + 13561 WT1 4458 TIP3 H2 HT 0.417 1.008 0 + 13562 WT1 4459 TIP3 OH2 OT -0.834 15.9994 0 + 13563 WT1 4459 TIP3 H1 HT 0.417 1.008 0 + 13564 WT1 4459 TIP3 H2 HT 0.417 1.008 0 + 13565 WT1 4460 TIP3 OH2 OT -0.834 15.9994 0 + 13566 WT1 4460 TIP3 H1 HT 0.417 1.008 0 + 13567 WT1 4460 TIP3 H2 HT 0.417 1.008 0 + 13568 WT1 4461 TIP3 OH2 OT -0.834 15.9994 0 + 13569 WT1 4461 TIP3 H1 HT 0.417 1.008 0 + 13570 WT1 4461 TIP3 H2 HT 0.417 1.008 0 + 13571 WT1 4462 TIP3 OH2 OT -0.834 15.9994 0 + 13572 WT1 4462 TIP3 H1 HT 0.417 1.008 0 + 13573 WT1 4462 TIP3 H2 HT 0.417 1.008 0 + 13574 WT1 4463 TIP3 OH2 OT -0.834 15.9994 0 + 13575 WT1 4463 TIP3 H1 HT 0.417 1.008 0 + 13576 WT1 4463 TIP3 H2 HT 0.417 1.008 0 + 13577 WT1 4464 TIP3 OH2 OT -0.834 15.9994 0 + 13578 WT1 4464 TIP3 H1 HT 0.417 1.008 0 + 13579 WT1 4464 TIP3 H2 HT 0.417 1.008 0 + 13580 WT1 4465 TIP3 OH2 OT -0.834 15.9994 0 + 13581 WT1 4465 TIP3 H1 HT 0.417 1.008 0 + 13582 WT1 4465 TIP3 H2 HT 0.417 1.008 0 + 13583 WT1 4466 TIP3 OH2 OT -0.834 15.9994 0 + 13584 WT1 4466 TIP3 H1 HT 0.417 1.008 0 + 13585 WT1 4466 TIP3 H2 HT 0.417 1.008 0 + 13586 WT1 4467 TIP3 OH2 OT -0.834 15.9994 0 + 13587 WT1 4467 TIP3 H1 HT 0.417 1.008 0 + 13588 WT1 4467 TIP3 H2 HT 0.417 1.008 0 + 13589 WT1 4468 TIP3 OH2 OT -0.834 15.9994 0 + 13590 WT1 4468 TIP3 H1 HT 0.417 1.008 0 + 13591 WT1 4468 TIP3 H2 HT 0.417 1.008 0 + 13592 WT1 4469 TIP3 OH2 OT -0.834 15.9994 0 + 13593 WT1 4469 TIP3 H1 HT 0.417 1.008 0 + 13594 WT1 4469 TIP3 H2 HT 0.417 1.008 0 + 13595 WT1 4470 TIP3 OH2 OT -0.834 15.9994 0 + 13596 WT1 4470 TIP3 H1 HT 0.417 1.008 0 + 13597 WT1 4470 TIP3 H2 HT 0.417 1.008 0 + 13598 WT1 4471 TIP3 OH2 OT -0.834 15.9994 0 + 13599 WT1 4471 TIP3 H1 HT 0.417 1.008 0 + 13600 WT1 4471 TIP3 H2 HT 0.417 1.008 0 + 13601 WT1 4472 TIP3 OH2 OT -0.834 15.9994 0 + 13602 WT1 4472 TIP3 H1 HT 0.417 1.008 0 + 13603 WT1 4472 TIP3 H2 HT 0.417 1.008 0 + 13604 WT1 4473 TIP3 OH2 OT -0.834 15.9994 0 + 13605 WT1 4473 TIP3 H1 HT 0.417 1.008 0 + 13606 WT1 4473 TIP3 H2 HT 0.417 1.008 0 + 13607 WT1 4474 TIP3 OH2 OT -0.834 15.9994 0 + 13608 WT1 4474 TIP3 H1 HT 0.417 1.008 0 + 13609 WT1 4474 TIP3 H2 HT 0.417 1.008 0 + 13610 WT1 4475 TIP3 OH2 OT -0.834 15.9994 0 + 13611 WT1 4475 TIP3 H1 HT 0.417 1.008 0 + 13612 WT1 4475 TIP3 H2 HT 0.417 1.008 0 + 13613 WT1 4476 TIP3 OH2 OT -0.834 15.9994 0 + 13614 WT1 4476 TIP3 H1 HT 0.417 1.008 0 + 13615 WT1 4476 TIP3 H2 HT 0.417 1.008 0 + 13616 WT1 4477 TIP3 OH2 OT -0.834 15.9994 0 + 13617 WT1 4477 TIP3 H1 HT 0.417 1.008 0 + 13618 WT1 4477 TIP3 H2 HT 0.417 1.008 0 + 13619 WT1 4478 TIP3 OH2 OT -0.834 15.9994 0 + 13620 WT1 4478 TIP3 H1 HT 0.417 1.008 0 + 13621 WT1 4478 TIP3 H2 HT 0.417 1.008 0 + 13622 WT1 4479 TIP3 OH2 OT -0.834 15.9994 0 + 13623 WT1 4479 TIP3 H1 HT 0.417 1.008 0 + 13624 WT1 4479 TIP3 H2 HT 0.417 1.008 0 + 13625 WT1 4480 TIP3 OH2 OT -0.834 15.9994 0 + 13626 WT1 4480 TIP3 H1 HT 0.417 1.008 0 + 13627 WT1 4480 TIP3 H2 HT 0.417 1.008 0 + 13628 WT1 4481 TIP3 OH2 OT -0.834 15.9994 0 + 13629 WT1 4481 TIP3 H1 HT 0.417 1.008 0 + 13630 WT1 4481 TIP3 H2 HT 0.417 1.008 0 + 13631 WT1 4482 TIP3 OH2 OT -0.834 15.9994 0 + 13632 WT1 4482 TIP3 H1 HT 0.417 1.008 0 + 13633 WT1 4482 TIP3 H2 HT 0.417 1.008 0 + 13634 WT1 4483 TIP3 OH2 OT -0.834 15.9994 0 + 13635 WT1 4483 TIP3 H1 HT 0.417 1.008 0 + 13636 WT1 4483 TIP3 H2 HT 0.417 1.008 0 + 13637 WT1 4484 TIP3 OH2 OT -0.834 15.9994 0 + 13638 WT1 4484 TIP3 H1 HT 0.417 1.008 0 + 13639 WT1 4484 TIP3 H2 HT 0.417 1.008 0 + 13640 WT1 4485 TIP3 OH2 OT -0.834 15.9994 0 + 13641 WT1 4485 TIP3 H1 HT 0.417 1.008 0 + 13642 WT1 4485 TIP3 H2 HT 0.417 1.008 0 + 13643 WT1 4486 TIP3 OH2 OT -0.834 15.9994 0 + 13644 WT1 4486 TIP3 H1 HT 0.417 1.008 0 + 13645 WT1 4486 TIP3 H2 HT 0.417 1.008 0 + 13646 WT1 4487 TIP3 OH2 OT -0.834 15.9994 0 + 13647 WT1 4487 TIP3 H1 HT 0.417 1.008 0 + 13648 WT1 4487 TIP3 H2 HT 0.417 1.008 0 + 13649 WT1 4488 TIP3 OH2 OT -0.834 15.9994 0 + 13650 WT1 4488 TIP3 H1 HT 0.417 1.008 0 + 13651 WT1 4488 TIP3 H2 HT 0.417 1.008 0 + 13652 WT1 4489 TIP3 OH2 OT -0.834 15.9994 0 + 13653 WT1 4489 TIP3 H1 HT 0.417 1.008 0 + 13654 WT1 4489 TIP3 H2 HT 0.417 1.008 0 + 13655 WT1 4490 TIP3 OH2 OT -0.834 15.9994 0 + 13656 WT1 4490 TIP3 H1 HT 0.417 1.008 0 + 13657 WT1 4490 TIP3 H2 HT 0.417 1.008 0 + 13658 WT1 4491 TIP3 OH2 OT -0.834 15.9994 0 + 13659 WT1 4491 TIP3 H1 HT 0.417 1.008 0 + 13660 WT1 4491 TIP3 H2 HT 0.417 1.008 0 + 13661 WT1 4492 TIP3 OH2 OT -0.834 15.9994 0 + 13662 WT1 4492 TIP3 H1 HT 0.417 1.008 0 + 13663 WT1 4492 TIP3 H2 HT 0.417 1.008 0 + 13664 WT1 4493 TIP3 OH2 OT -0.834 15.9994 0 + 13665 WT1 4493 TIP3 H1 HT 0.417 1.008 0 + 13666 WT1 4493 TIP3 H2 HT 0.417 1.008 0 + 13667 WT1 4494 TIP3 OH2 OT -0.834 15.9994 0 + 13668 WT1 4494 TIP3 H1 HT 0.417 1.008 0 + 13669 WT1 4494 TIP3 H2 HT 0.417 1.008 0 + 13670 WT1 4495 TIP3 OH2 OT -0.834 15.9994 0 + 13671 WT1 4495 TIP3 H1 HT 0.417 1.008 0 + 13672 WT1 4495 TIP3 H2 HT 0.417 1.008 0 + 13673 WT1 4496 TIP3 OH2 OT -0.834 15.9994 0 + 13674 WT1 4496 TIP3 H1 HT 0.417 1.008 0 + 13675 WT1 4496 TIP3 H2 HT 0.417 1.008 0 + 13676 WT1 4497 TIP3 OH2 OT -0.834 15.9994 0 + 13677 WT1 4497 TIP3 H1 HT 0.417 1.008 0 + 13678 WT1 4497 TIP3 H2 HT 0.417 1.008 0 + 13679 WT1 4498 TIP3 OH2 OT -0.834 15.9994 0 + 13680 WT1 4498 TIP3 H1 HT 0.417 1.008 0 + 13681 WT1 4498 TIP3 H2 HT 0.417 1.008 0 + 13682 WT1 4499 TIP3 OH2 OT -0.834 15.9994 0 + 13683 WT1 4499 TIP3 H1 HT 0.417 1.008 0 + 13684 WT1 4499 TIP3 H2 HT 0.417 1.008 0 + 13685 WT1 4500 TIP3 OH2 OT -0.834 15.9994 0 + 13686 WT1 4500 TIP3 H1 HT 0.417 1.008 0 + 13687 WT1 4500 TIP3 H2 HT 0.417 1.008 0 + 13688 WT1 4501 TIP3 OH2 OT -0.834 15.9994 0 + 13689 WT1 4501 TIP3 H1 HT 0.417 1.008 0 + 13690 WT1 4501 TIP3 H2 HT 0.417 1.008 0 + 13691 WT1 4502 TIP3 OH2 OT -0.834 15.9994 0 + 13692 WT1 4502 TIP3 H1 HT 0.417 1.008 0 + 13693 WT1 4502 TIP3 H2 HT 0.417 1.008 0 + 13694 WT1 4503 TIP3 OH2 OT -0.834 15.9994 0 + 13695 WT1 4503 TIP3 H1 HT 0.417 1.008 0 + 13696 WT1 4503 TIP3 H2 HT 0.417 1.008 0 + 13697 WT1 4504 TIP3 OH2 OT -0.834 15.9994 0 + 13698 WT1 4504 TIP3 H1 HT 0.417 1.008 0 + 13699 WT1 4504 TIP3 H2 HT 0.417 1.008 0 + 13700 WT1 4505 TIP3 OH2 OT -0.834 15.9994 0 + 13701 WT1 4505 TIP3 H1 HT 0.417 1.008 0 + 13702 WT1 4505 TIP3 H2 HT 0.417 1.008 0 + 13703 WT1 4506 TIP3 OH2 OT -0.834 15.9994 0 + 13704 WT1 4506 TIP3 H1 HT 0.417 1.008 0 + 13705 WT1 4506 TIP3 H2 HT 0.417 1.008 0 + 13706 WT1 4507 TIP3 OH2 OT -0.834 15.9994 0 + 13707 WT1 4507 TIP3 H1 HT 0.417 1.008 0 + 13708 WT1 4507 TIP3 H2 HT 0.417 1.008 0 + 13709 WT1 4508 TIP3 OH2 OT -0.834 15.9994 0 + 13710 WT1 4508 TIP3 H1 HT 0.417 1.008 0 + 13711 WT1 4508 TIP3 H2 HT 0.417 1.008 0 + 13712 WT1 4509 TIP3 OH2 OT -0.834 15.9994 0 + 13713 WT1 4509 TIP3 H1 HT 0.417 1.008 0 + 13714 WT1 4509 TIP3 H2 HT 0.417 1.008 0 + 13715 WT1 4510 TIP3 OH2 OT -0.834 15.9994 0 + 13716 WT1 4510 TIP3 H1 HT 0.417 1.008 0 + 13717 WT1 4510 TIP3 H2 HT 0.417 1.008 0 + 13718 WT1 4511 TIP3 OH2 OT -0.834 15.9994 0 + 13719 WT1 4511 TIP3 H1 HT 0.417 1.008 0 + 13720 WT1 4511 TIP3 H2 HT 0.417 1.008 0 + 13721 WT1 4512 TIP3 OH2 OT -0.834 15.9994 0 + 13722 WT1 4512 TIP3 H1 HT 0.417 1.008 0 + 13723 WT1 4512 TIP3 H2 HT 0.417 1.008 0 + 13724 WT1 4513 TIP3 OH2 OT -0.834 15.9994 0 + 13725 WT1 4513 TIP3 H1 HT 0.417 1.008 0 + 13726 WT1 4513 TIP3 H2 HT 0.417 1.008 0 + 13727 WT1 4514 TIP3 OH2 OT -0.834 15.9994 0 + 13728 WT1 4514 TIP3 H1 HT 0.417 1.008 0 + 13729 WT1 4514 TIP3 H2 HT 0.417 1.008 0 + 13730 WT1 4515 TIP3 OH2 OT -0.834 15.9994 0 + 13731 WT1 4515 TIP3 H1 HT 0.417 1.008 0 + 13732 WT1 4515 TIP3 H2 HT 0.417 1.008 0 + 13733 WT1 4516 TIP3 OH2 OT -0.834 15.9994 0 + 13734 WT1 4516 TIP3 H1 HT 0.417 1.008 0 + 13735 WT1 4516 TIP3 H2 HT 0.417 1.008 0 + 13736 WT1 4517 TIP3 OH2 OT -0.834 15.9994 0 + 13737 WT1 4517 TIP3 H1 HT 0.417 1.008 0 + 13738 WT1 4517 TIP3 H2 HT 0.417 1.008 0 + 13739 WT1 4518 TIP3 OH2 OT -0.834 15.9994 0 + 13740 WT1 4518 TIP3 H1 HT 0.417 1.008 0 + 13741 WT1 4518 TIP3 H2 HT 0.417 1.008 0 + 13742 WT1 4519 TIP3 OH2 OT -0.834 15.9994 0 + 13743 WT1 4519 TIP3 H1 HT 0.417 1.008 0 + 13744 WT1 4519 TIP3 H2 HT 0.417 1.008 0 + 13745 WT1 4520 TIP3 OH2 OT -0.834 15.9994 0 + 13746 WT1 4520 TIP3 H1 HT 0.417 1.008 0 + 13747 WT1 4520 TIP3 H2 HT 0.417 1.008 0 + 13748 WT1 4521 TIP3 OH2 OT -0.834 15.9994 0 + 13749 WT1 4521 TIP3 H1 HT 0.417 1.008 0 + 13750 WT1 4521 TIP3 H2 HT 0.417 1.008 0 + 13751 WT1 4522 TIP3 OH2 OT -0.834 15.9994 0 + 13752 WT1 4522 TIP3 H1 HT 0.417 1.008 0 + 13753 WT1 4522 TIP3 H2 HT 0.417 1.008 0 + 13754 WT1 4523 TIP3 OH2 OT -0.834 15.9994 0 + 13755 WT1 4523 TIP3 H1 HT 0.417 1.008 0 + 13756 WT1 4523 TIP3 H2 HT 0.417 1.008 0 + 13757 WT1 4524 TIP3 OH2 OT -0.834 15.9994 0 + 13758 WT1 4524 TIP3 H1 HT 0.417 1.008 0 + 13759 WT1 4524 TIP3 H2 HT 0.417 1.008 0 + 13760 WT1 4527 TIP3 OH2 OT -0.834 15.9994 0 + 13761 WT1 4527 TIP3 H1 HT 0.417 1.008 0 + 13762 WT1 4527 TIP3 H2 HT 0.417 1.008 0 + 13763 WT1 4528 TIP3 OH2 OT -0.834 15.9994 0 + 13764 WT1 4528 TIP3 H1 HT 0.417 1.008 0 + 13765 WT1 4528 TIP3 H2 HT 0.417 1.008 0 + 13766 WT1 4529 TIP3 OH2 OT -0.834 15.9994 0 + 13767 WT1 4529 TIP3 H1 HT 0.417 1.008 0 + 13768 WT1 4529 TIP3 H2 HT 0.417 1.008 0 + 13769 WT1 4530 TIP3 OH2 OT -0.834 15.9994 0 + 13770 WT1 4530 TIP3 H1 HT 0.417 1.008 0 + 13771 WT1 4530 TIP3 H2 HT 0.417 1.008 0 + 13772 WT1 4531 TIP3 OH2 OT -0.834 15.9994 0 + 13773 WT1 4531 TIP3 H1 HT 0.417 1.008 0 + 13774 WT1 4531 TIP3 H2 HT 0.417 1.008 0 + 13775 WT1 4532 TIP3 OH2 OT -0.834 15.9994 0 + 13776 WT1 4532 TIP3 H1 HT 0.417 1.008 0 + 13777 WT1 4532 TIP3 H2 HT 0.417 1.008 0 + 13778 WT1 4533 TIP3 OH2 OT -0.834 15.9994 0 + 13779 WT1 4533 TIP3 H1 HT 0.417 1.008 0 + 13780 WT1 4533 TIP3 H2 HT 0.417 1.008 0 + 13781 WT1 4534 TIP3 OH2 OT -0.834 15.9994 0 + 13782 WT1 4534 TIP3 H1 HT 0.417 1.008 0 + 13783 WT1 4534 TIP3 H2 HT 0.417 1.008 0 + 13784 WT1 4535 TIP3 OH2 OT -0.834 15.9994 0 + 13785 WT1 4535 TIP3 H1 HT 0.417 1.008 0 + 13786 WT1 4535 TIP3 H2 HT 0.417 1.008 0 + 13787 WT1 4536 TIP3 OH2 OT -0.834 15.9994 0 + 13788 WT1 4536 TIP3 H1 HT 0.417 1.008 0 + 13789 WT1 4536 TIP3 H2 HT 0.417 1.008 0 + 13790 WT1 4537 TIP3 OH2 OT -0.834 15.9994 0 + 13791 WT1 4537 TIP3 H1 HT 0.417 1.008 0 + 13792 WT1 4537 TIP3 H2 HT 0.417 1.008 0 + 13793 WT1 4538 TIP3 OH2 OT -0.834 15.9994 0 + 13794 WT1 4538 TIP3 H1 HT 0.417 1.008 0 + 13795 WT1 4538 TIP3 H2 HT 0.417 1.008 0 + 13796 WT1 4539 TIP3 OH2 OT -0.834 15.9994 0 + 13797 WT1 4539 TIP3 H1 HT 0.417 1.008 0 + 13798 WT1 4539 TIP3 H2 HT 0.417 1.008 0 + 13799 WT1 4540 TIP3 OH2 OT -0.834 15.9994 0 + 13800 WT1 4540 TIP3 H1 HT 0.417 1.008 0 + 13801 WT1 4540 TIP3 H2 HT 0.417 1.008 0 + 13802 WT1 4541 TIP3 OH2 OT -0.834 15.9994 0 + 13803 WT1 4541 TIP3 H1 HT 0.417 1.008 0 + 13804 WT1 4541 TIP3 H2 HT 0.417 1.008 0 + 13805 WT1 4542 TIP3 OH2 OT -0.834 15.9994 0 + 13806 WT1 4542 TIP3 H1 HT 0.417 1.008 0 + 13807 WT1 4542 TIP3 H2 HT 0.417 1.008 0 + 13808 WT1 4543 TIP3 OH2 OT -0.834 15.9994 0 + 13809 WT1 4543 TIP3 H1 HT 0.417 1.008 0 + 13810 WT1 4543 TIP3 H2 HT 0.417 1.008 0 + 13811 WT1 4544 TIP3 OH2 OT -0.834 15.9994 0 + 13812 WT1 4544 TIP3 H1 HT 0.417 1.008 0 + 13813 WT1 4544 TIP3 H2 HT 0.417 1.008 0 + 13814 WT1 4546 TIP3 OH2 OT -0.834 15.9994 0 + 13815 WT1 4546 TIP3 H1 HT 0.417 1.008 0 + 13816 WT1 4546 TIP3 H2 HT 0.417 1.008 0 + 13817 WT1 4547 TIP3 OH2 OT -0.834 15.9994 0 + 13818 WT1 4547 TIP3 H1 HT 0.417 1.008 0 + 13819 WT1 4547 TIP3 H2 HT 0.417 1.008 0 + 13820 WT1 4548 TIP3 OH2 OT -0.834 15.9994 0 + 13821 WT1 4548 TIP3 H1 HT 0.417 1.008 0 + 13822 WT1 4548 TIP3 H2 HT 0.417 1.008 0 + 13823 WT1 4549 TIP3 OH2 OT -0.834 15.9994 0 + 13824 WT1 4549 TIP3 H1 HT 0.417 1.008 0 + 13825 WT1 4549 TIP3 H2 HT 0.417 1.008 0 + 13826 WT1 4550 TIP3 OH2 OT -0.834 15.9994 0 + 13827 WT1 4550 TIP3 H1 HT 0.417 1.008 0 + 13828 WT1 4550 TIP3 H2 HT 0.417 1.008 0 + 13829 WT1 4552 TIP3 OH2 OT -0.834 15.9994 0 + 13830 WT1 4552 TIP3 H1 HT 0.417 1.008 0 + 13831 WT1 4552 TIP3 H2 HT 0.417 1.008 0 + 13832 WT1 4553 TIP3 OH2 OT -0.834 15.9994 0 + 13833 WT1 4553 TIP3 H1 HT 0.417 1.008 0 + 13834 WT1 4553 TIP3 H2 HT 0.417 1.008 0 + 13835 WT1 4554 TIP3 OH2 OT -0.834 15.9994 0 + 13836 WT1 4554 TIP3 H1 HT 0.417 1.008 0 + 13837 WT1 4554 TIP3 H2 HT 0.417 1.008 0 + 13838 WT1 4555 TIP3 OH2 OT -0.834 15.9994 0 + 13839 WT1 4555 TIP3 H1 HT 0.417 1.008 0 + 13840 WT1 4555 TIP3 H2 HT 0.417 1.008 0 + 13841 WT1 4556 TIP3 OH2 OT -0.834 15.9994 0 + 13842 WT1 4556 TIP3 H1 HT 0.417 1.008 0 + 13843 WT1 4556 TIP3 H2 HT 0.417 1.008 0 + 13844 WT1 4557 TIP3 OH2 OT -0.834 15.9994 0 + 13845 WT1 4557 TIP3 H1 HT 0.417 1.008 0 + 13846 WT1 4557 TIP3 H2 HT 0.417 1.008 0 + 13847 WT1 4558 TIP3 OH2 OT -0.834 15.9994 0 + 13848 WT1 4558 TIP3 H1 HT 0.417 1.008 0 + 13849 WT1 4558 TIP3 H2 HT 0.417 1.008 0 + 13850 WT1 4559 TIP3 OH2 OT -0.834 15.9994 0 + 13851 WT1 4559 TIP3 H1 HT 0.417 1.008 0 + 13852 WT1 4559 TIP3 H2 HT 0.417 1.008 0 + 13853 WT1 4560 TIP3 OH2 OT -0.834 15.9994 0 + 13854 WT1 4560 TIP3 H1 HT 0.417 1.008 0 + 13855 WT1 4560 TIP3 H2 HT 0.417 1.008 0 + 13856 WT1 4561 TIP3 OH2 OT -0.834 15.9994 0 + 13857 WT1 4561 TIP3 H1 HT 0.417 1.008 0 + 13858 WT1 4561 TIP3 H2 HT 0.417 1.008 0 + 13859 WT1 4562 TIP3 OH2 OT -0.834 15.9994 0 + 13860 WT1 4562 TIP3 H1 HT 0.417 1.008 0 + 13861 WT1 4562 TIP3 H2 HT 0.417 1.008 0 + 13862 WT1 4563 TIP3 OH2 OT -0.834 15.9994 0 + 13863 WT1 4563 TIP3 H1 HT 0.417 1.008 0 + 13864 WT1 4563 TIP3 H2 HT 0.417 1.008 0 + 13865 WT1 4564 TIP3 OH2 OT -0.834 15.9994 0 + 13866 WT1 4564 TIP3 H1 HT 0.417 1.008 0 + 13867 WT1 4564 TIP3 H2 HT 0.417 1.008 0 + 13868 WT1 4565 TIP3 OH2 OT -0.834 15.9994 0 + 13869 WT1 4565 TIP3 H1 HT 0.417 1.008 0 + 13870 WT1 4565 TIP3 H2 HT 0.417 1.008 0 + 13871 WT1 4567 TIP3 OH2 OT -0.834 15.9994 0 + 13872 WT1 4567 TIP3 H1 HT 0.417 1.008 0 + 13873 WT1 4567 TIP3 H2 HT 0.417 1.008 0 + 13874 WT1 4568 TIP3 OH2 OT -0.834 15.9994 0 + 13875 WT1 4568 TIP3 H1 HT 0.417 1.008 0 + 13876 WT1 4568 TIP3 H2 HT 0.417 1.008 0 + 13877 WT1 4569 TIP3 OH2 OT -0.834 15.9994 0 + 13878 WT1 4569 TIP3 H1 HT 0.417 1.008 0 + 13879 WT1 4569 TIP3 H2 HT 0.417 1.008 0 + 13880 WT1 4570 TIP3 OH2 OT -0.834 15.9994 0 + 13881 WT1 4570 TIP3 H1 HT 0.417 1.008 0 + 13882 WT1 4570 TIP3 H2 HT 0.417 1.008 0 + 13883 WT1 4571 TIP3 OH2 OT -0.834 15.9994 0 + 13884 WT1 4571 TIP3 H1 HT 0.417 1.008 0 + 13885 WT1 4571 TIP3 H2 HT 0.417 1.008 0 + 13886 WT1 4572 TIP3 OH2 OT -0.834 15.9994 0 + 13887 WT1 4572 TIP3 H1 HT 0.417 1.008 0 + 13888 WT1 4572 TIP3 H2 HT 0.417 1.008 0 + 13889 WT1 4574 TIP3 OH2 OT -0.834 15.9994 0 + 13890 WT1 4574 TIP3 H1 HT 0.417 1.008 0 + 13891 WT1 4574 TIP3 H2 HT 0.417 1.008 0 + 13892 WT1 4575 TIP3 OH2 OT -0.834 15.9994 0 + 13893 WT1 4575 TIP3 H1 HT 0.417 1.008 0 + 13894 WT1 4575 TIP3 H2 HT 0.417 1.008 0 + 13895 WT1 4576 TIP3 OH2 OT -0.834 15.9994 0 + 13896 WT1 4576 TIP3 H1 HT 0.417 1.008 0 + 13897 WT1 4576 TIP3 H2 HT 0.417 1.008 0 + 13898 WT1 4577 TIP3 OH2 OT -0.834 15.9994 0 + 13899 WT1 4577 TIP3 H1 HT 0.417 1.008 0 + 13900 WT1 4577 TIP3 H2 HT 0.417 1.008 0 + 13901 WT1 4578 TIP3 OH2 OT -0.834 15.9994 0 + 13902 WT1 4578 TIP3 H1 HT 0.417 1.008 0 + 13903 WT1 4578 TIP3 H2 HT 0.417 1.008 0 + 13904 WT1 4579 TIP3 OH2 OT -0.834 15.9994 0 + 13905 WT1 4579 TIP3 H1 HT 0.417 1.008 0 + 13906 WT1 4579 TIP3 H2 HT 0.417 1.008 0 + 13907 WT1 4580 TIP3 OH2 OT -0.834 15.9994 0 + 13908 WT1 4580 TIP3 H1 HT 0.417 1.008 0 + 13909 WT1 4580 TIP3 H2 HT 0.417 1.008 0 + 13910 WT1 4581 TIP3 OH2 OT -0.834 15.9994 0 + 13911 WT1 4581 TIP3 H1 HT 0.417 1.008 0 + 13912 WT1 4581 TIP3 H2 HT 0.417 1.008 0 + 13913 WT1 4582 TIP3 OH2 OT -0.834 15.9994 0 + 13914 WT1 4582 TIP3 H1 HT 0.417 1.008 0 + 13915 WT1 4582 TIP3 H2 HT 0.417 1.008 0 + 13916 WT1 4583 TIP3 OH2 OT -0.834 15.9994 0 + 13917 WT1 4583 TIP3 H1 HT 0.417 1.008 0 + 13918 WT1 4583 TIP3 H2 HT 0.417 1.008 0 + 13919 WT1 4585 TIP3 OH2 OT -0.834 15.9994 0 + 13920 WT1 4585 TIP3 H1 HT 0.417 1.008 0 + 13921 WT1 4585 TIP3 H2 HT 0.417 1.008 0 + 13922 WT1 4586 TIP3 OH2 OT -0.834 15.9994 0 + 13923 WT1 4586 TIP3 H1 HT 0.417 1.008 0 + 13924 WT1 4586 TIP3 H2 HT 0.417 1.008 0 + 13925 WT1 4588 TIP3 OH2 OT -0.834 15.9994 0 + 13926 WT1 4588 TIP3 H1 HT 0.417 1.008 0 + 13927 WT1 4588 TIP3 H2 HT 0.417 1.008 0 + 13928 WT1 4589 TIP3 OH2 OT -0.834 15.9994 0 + 13929 WT1 4589 TIP3 H1 HT 0.417 1.008 0 + 13930 WT1 4589 TIP3 H2 HT 0.417 1.008 0 + 13931 WT1 4592 TIP3 OH2 OT -0.834 15.9994 0 + 13932 WT1 4592 TIP3 H1 HT 0.417 1.008 0 + 13933 WT1 4592 TIP3 H2 HT 0.417 1.008 0 + 13934 WT1 4593 TIP3 OH2 OT -0.834 15.9994 0 + 13935 WT1 4593 TIP3 H1 HT 0.417 1.008 0 + 13936 WT1 4593 TIP3 H2 HT 0.417 1.008 0 + 13937 WT1 4594 TIP3 OH2 OT -0.834 15.9994 0 + 13938 WT1 4594 TIP3 H1 HT 0.417 1.008 0 + 13939 WT1 4594 TIP3 H2 HT 0.417 1.008 0 + 13940 WT1 4595 TIP3 OH2 OT -0.834 15.9994 0 + 13941 WT1 4595 TIP3 H1 HT 0.417 1.008 0 + 13942 WT1 4595 TIP3 H2 HT 0.417 1.008 0 + 13943 WT1 4596 TIP3 OH2 OT -0.834 15.9994 0 + 13944 WT1 4596 TIP3 H1 HT 0.417 1.008 0 + 13945 WT1 4596 TIP3 H2 HT 0.417 1.008 0 + 13946 WT1 4597 TIP3 OH2 OT -0.834 15.9994 0 + 13947 WT1 4597 TIP3 H1 HT 0.417 1.008 0 + 13948 WT1 4597 TIP3 H2 HT 0.417 1.008 0 + 13949 WT1 4598 TIP3 OH2 OT -0.834 15.9994 0 + 13950 WT1 4598 TIP3 H1 HT 0.417 1.008 0 + 13951 WT1 4598 TIP3 H2 HT 0.417 1.008 0 + 13952 WT1 4599 TIP3 OH2 OT -0.834 15.9994 0 + 13953 WT1 4599 TIP3 H1 HT 0.417 1.008 0 + 13954 WT1 4599 TIP3 H2 HT 0.417 1.008 0 + 13955 WT1 4600 TIP3 OH2 OT -0.834 15.9994 0 + 13956 WT1 4600 TIP3 H1 HT 0.417 1.008 0 + 13957 WT1 4600 TIP3 H2 HT 0.417 1.008 0 + 13958 WT1 4601 TIP3 OH2 OT -0.834 15.9994 0 + 13959 WT1 4601 TIP3 H1 HT 0.417 1.008 0 + 13960 WT1 4601 TIP3 H2 HT 0.417 1.008 0 + 13961 WT1 4602 TIP3 OH2 OT -0.834 15.9994 0 + 13962 WT1 4602 TIP3 H1 HT 0.417 1.008 0 + 13963 WT1 4602 TIP3 H2 HT 0.417 1.008 0 + 13964 WT1 4603 TIP3 OH2 OT -0.834 15.9994 0 + 13965 WT1 4603 TIP3 H1 HT 0.417 1.008 0 + 13966 WT1 4603 TIP3 H2 HT 0.417 1.008 0 + 13967 WT1 4605 TIP3 OH2 OT -0.834 15.9994 0 + 13968 WT1 4605 TIP3 H1 HT 0.417 1.008 0 + 13969 WT1 4605 TIP3 H2 HT 0.417 1.008 0 + 13970 WT1 4606 TIP3 OH2 OT -0.834 15.9994 0 + 13971 WT1 4606 TIP3 H1 HT 0.417 1.008 0 + 13972 WT1 4606 TIP3 H2 HT 0.417 1.008 0 + 13973 WT1 4607 TIP3 OH2 OT -0.834 15.9994 0 + 13974 WT1 4607 TIP3 H1 HT 0.417 1.008 0 + 13975 WT1 4607 TIP3 H2 HT 0.417 1.008 0 + 13976 WT1 4608 TIP3 OH2 OT -0.834 15.9994 0 + 13977 WT1 4608 TIP3 H1 HT 0.417 1.008 0 + 13978 WT1 4608 TIP3 H2 HT 0.417 1.008 0 + 13979 WT1 4609 TIP3 OH2 OT -0.834 15.9994 0 + 13980 WT1 4609 TIP3 H1 HT 0.417 1.008 0 + 13981 WT1 4609 TIP3 H2 HT 0.417 1.008 0 + 13982 WT1 4610 TIP3 OH2 OT -0.834 15.9994 0 + 13983 WT1 4610 TIP3 H1 HT 0.417 1.008 0 + 13984 WT1 4610 TIP3 H2 HT 0.417 1.008 0 + 13985 WT1 4612 TIP3 OH2 OT -0.834 15.9994 0 + 13986 WT1 4612 TIP3 H1 HT 0.417 1.008 0 + 13987 WT1 4612 TIP3 H2 HT 0.417 1.008 0 + 13988 WT1 4613 TIP3 OH2 OT -0.834 15.9994 0 + 13989 WT1 4613 TIP3 H1 HT 0.417 1.008 0 + 13990 WT1 4613 TIP3 H2 HT 0.417 1.008 0 + 13991 WT1 4615 TIP3 OH2 OT -0.834 15.9994 0 + 13992 WT1 4615 TIP3 H1 HT 0.417 1.008 0 + 13993 WT1 4615 TIP3 H2 HT 0.417 1.008 0 + 13994 WT1 4616 TIP3 OH2 OT -0.834 15.9994 0 + 13995 WT1 4616 TIP3 H1 HT 0.417 1.008 0 + 13996 WT1 4616 TIP3 H2 HT 0.417 1.008 0 + 13997 WT1 4617 TIP3 OH2 OT -0.834 15.9994 0 + 13998 WT1 4617 TIP3 H1 HT 0.417 1.008 0 + 13999 WT1 4617 TIP3 H2 HT 0.417 1.008 0 + 14000 WT1 4618 TIP3 OH2 OT -0.834 15.9994 0 + 14001 WT1 4618 TIP3 H1 HT 0.417 1.008 0 + 14002 WT1 4618 TIP3 H2 HT 0.417 1.008 0 + 14003 WT1 4619 TIP3 OH2 OT -0.834 15.9994 0 + 14004 WT1 4619 TIP3 H1 HT 0.417 1.008 0 + 14005 WT1 4619 TIP3 H2 HT 0.417 1.008 0 + 14006 WT1 4621 TIP3 OH2 OT -0.834 15.9994 0 + 14007 WT1 4621 TIP3 H1 HT 0.417 1.008 0 + 14008 WT1 4621 TIP3 H2 HT 0.417 1.008 0 + 14009 WT1 4622 TIP3 OH2 OT -0.834 15.9994 0 + 14010 WT1 4622 TIP3 H1 HT 0.417 1.008 0 + 14011 WT1 4622 TIP3 H2 HT 0.417 1.008 0 + 14012 WT1 4623 TIP3 OH2 OT -0.834 15.9994 0 + 14013 WT1 4623 TIP3 H1 HT 0.417 1.008 0 + 14014 WT1 4623 TIP3 H2 HT 0.417 1.008 0 + 14015 WT1 4624 TIP3 OH2 OT -0.834 15.9994 0 + 14016 WT1 4624 TIP3 H1 HT 0.417 1.008 0 + 14017 WT1 4624 TIP3 H2 HT 0.417 1.008 0 + 14018 WT1 4625 TIP3 OH2 OT -0.834 15.9994 0 + 14019 WT1 4625 TIP3 H1 HT 0.417 1.008 0 + 14020 WT1 4625 TIP3 H2 HT 0.417 1.008 0 + 14021 WT1 4626 TIP3 OH2 OT -0.834 15.9994 0 + 14022 WT1 4626 TIP3 H1 HT 0.417 1.008 0 + 14023 WT1 4626 TIP3 H2 HT 0.417 1.008 0 + 14024 WT1 4627 TIP3 OH2 OT -0.834 15.9994 0 + 14025 WT1 4627 TIP3 H1 HT 0.417 1.008 0 + 14026 WT1 4627 TIP3 H2 HT 0.417 1.008 0 + 14027 WT1 4628 TIP3 OH2 OT -0.834 15.9994 0 + 14028 WT1 4628 TIP3 H1 HT 0.417 1.008 0 + 14029 WT1 4628 TIP3 H2 HT 0.417 1.008 0 + 14030 WT1 4629 TIP3 OH2 OT -0.834 15.9994 0 + 14031 WT1 4629 TIP3 H1 HT 0.417 1.008 0 + 14032 WT1 4629 TIP3 H2 HT 0.417 1.008 0 + 14033 WT1 4631 TIP3 OH2 OT -0.834 15.9994 0 + 14034 WT1 4631 TIP3 H1 HT 0.417 1.008 0 + 14035 WT1 4631 TIP3 H2 HT 0.417 1.008 0 + 14036 WT1 4635 TIP3 OH2 OT -0.834 15.9994 0 + 14037 WT1 4635 TIP3 H1 HT 0.417 1.008 0 + 14038 WT1 4635 TIP3 H2 HT 0.417 1.008 0 + 14039 WT1 4636 TIP3 OH2 OT -0.834 15.9994 0 + 14040 WT1 4636 TIP3 H1 HT 0.417 1.008 0 + 14041 WT1 4636 TIP3 H2 HT 0.417 1.008 0 + 14042 WT1 4638 TIP3 OH2 OT -0.834 15.9994 0 + 14043 WT1 4638 TIP3 H1 HT 0.417 1.008 0 + 14044 WT1 4638 TIP3 H2 HT 0.417 1.008 0 + 14045 WT1 4640 TIP3 OH2 OT -0.834 15.9994 0 + 14046 WT1 4640 TIP3 H1 HT 0.417 1.008 0 + 14047 WT1 4640 TIP3 H2 HT 0.417 1.008 0 + 14048 WT1 4641 TIP3 OH2 OT -0.834 15.9994 0 + 14049 WT1 4641 TIP3 H1 HT 0.417 1.008 0 + 14050 WT1 4641 TIP3 H2 HT 0.417 1.008 0 + 14051 WT1 4642 TIP3 OH2 OT -0.834 15.9994 0 + 14052 WT1 4642 TIP3 H1 HT 0.417 1.008 0 + 14053 WT1 4642 TIP3 H2 HT 0.417 1.008 0 + 14054 WT1 4643 TIP3 OH2 OT -0.834 15.9994 0 + 14055 WT1 4643 TIP3 H1 HT 0.417 1.008 0 + 14056 WT1 4643 TIP3 H2 HT 0.417 1.008 0 + 14057 WT1 4644 TIP3 OH2 OT -0.834 15.9994 0 + 14058 WT1 4644 TIP3 H1 HT 0.417 1.008 0 + 14059 WT1 4644 TIP3 H2 HT 0.417 1.008 0 + 14060 WT1 4645 TIP3 OH2 OT -0.834 15.9994 0 + 14061 WT1 4645 TIP3 H1 HT 0.417 1.008 0 + 14062 WT1 4645 TIP3 H2 HT 0.417 1.008 0 + 14063 WT1 4646 TIP3 OH2 OT -0.834 15.9994 0 + 14064 WT1 4646 TIP3 H1 HT 0.417 1.008 0 + 14065 WT1 4646 TIP3 H2 HT 0.417 1.008 0 + 14066 WT1 4647 TIP3 OH2 OT -0.834 15.9994 0 + 14067 WT1 4647 TIP3 H1 HT 0.417 1.008 0 + 14068 WT1 4647 TIP3 H2 HT 0.417 1.008 0 + 14069 WT1 4648 TIP3 OH2 OT -0.834 15.9994 0 + 14070 WT1 4648 TIP3 H1 HT 0.417 1.008 0 + 14071 WT1 4648 TIP3 H2 HT 0.417 1.008 0 + 14072 WT1 4649 TIP3 OH2 OT -0.834 15.9994 0 + 14073 WT1 4649 TIP3 H1 HT 0.417 1.008 0 + 14074 WT1 4649 TIP3 H2 HT 0.417 1.008 0 + 14075 WT1 4650 TIP3 OH2 OT -0.834 15.9994 0 + 14076 WT1 4650 TIP3 H1 HT 0.417 1.008 0 + 14077 WT1 4650 TIP3 H2 HT 0.417 1.008 0 + 14078 WT1 4654 TIP3 OH2 OT -0.834 15.9994 0 + 14079 WT1 4654 TIP3 H1 HT 0.417 1.008 0 + 14080 WT1 4654 TIP3 H2 HT 0.417 1.008 0 + 14081 WT1 4656 TIP3 OH2 OT -0.834 15.9994 0 + 14082 WT1 4656 TIP3 H1 HT 0.417 1.008 0 + 14083 WT1 4656 TIP3 H2 HT 0.417 1.008 0 + 14084 WT1 4657 TIP3 OH2 OT -0.834 15.9994 0 + 14085 WT1 4657 TIP3 H1 HT 0.417 1.008 0 + 14086 WT1 4657 TIP3 H2 HT 0.417 1.008 0 + 14087 WT1 4658 TIP3 OH2 OT -0.834 15.9994 0 + 14088 WT1 4658 TIP3 H1 HT 0.417 1.008 0 + 14089 WT1 4658 TIP3 H2 HT 0.417 1.008 0 + 14090 WT1 4659 TIP3 OH2 OT -0.834 15.9994 0 + 14091 WT1 4659 TIP3 H1 HT 0.417 1.008 0 + 14092 WT1 4659 TIP3 H2 HT 0.417 1.008 0 + 14093 WT1 4660 TIP3 OH2 OT -0.834 15.9994 0 + 14094 WT1 4660 TIP3 H1 HT 0.417 1.008 0 + 14095 WT1 4660 TIP3 H2 HT 0.417 1.008 0 + 14096 WT1 4661 TIP3 OH2 OT -0.834 15.9994 0 + 14097 WT1 4661 TIP3 H1 HT 0.417 1.008 0 + 14098 WT1 4661 TIP3 H2 HT 0.417 1.008 0 + 14099 WT1 4662 TIP3 OH2 OT -0.834 15.9994 0 + 14100 WT1 4662 TIP3 H1 HT 0.417 1.008 0 + 14101 WT1 4662 TIP3 H2 HT 0.417 1.008 0 + 14102 WT1 4663 TIP3 OH2 OT -0.834 15.9994 0 + 14103 WT1 4663 TIP3 H1 HT 0.417 1.008 0 + 14104 WT1 4663 TIP3 H2 HT 0.417 1.008 0 + 14105 WT1 4664 TIP3 OH2 OT -0.834 15.9994 0 + 14106 WT1 4664 TIP3 H1 HT 0.417 1.008 0 + 14107 WT1 4664 TIP3 H2 HT 0.417 1.008 0 + 14108 WT1 4665 TIP3 OH2 OT -0.834 15.9994 0 + 14109 WT1 4665 TIP3 H1 HT 0.417 1.008 0 + 14110 WT1 4665 TIP3 H2 HT 0.417 1.008 0 + 14111 WT1 4666 TIP3 OH2 OT -0.834 15.9994 0 + 14112 WT1 4666 TIP3 H1 HT 0.417 1.008 0 + 14113 WT1 4666 TIP3 H2 HT 0.417 1.008 0 + 14114 WT1 4667 TIP3 OH2 OT -0.834 15.9994 0 + 14115 WT1 4667 TIP3 H1 HT 0.417 1.008 0 + 14116 WT1 4667 TIP3 H2 HT 0.417 1.008 0 + 14117 WT1 4668 TIP3 OH2 OT -0.834 15.9994 0 + 14118 WT1 4668 TIP3 H1 HT 0.417 1.008 0 + 14119 WT1 4668 TIP3 H2 HT 0.417 1.008 0 + 14120 WT1 4669 TIP3 OH2 OT -0.834 15.9994 0 + 14121 WT1 4669 TIP3 H1 HT 0.417 1.008 0 + 14122 WT1 4669 TIP3 H2 HT 0.417 1.008 0 + 14123 WT1 4673 TIP3 OH2 OT -0.834 15.9994 0 + 14124 WT1 4673 TIP3 H1 HT 0.417 1.008 0 + 14125 WT1 4673 TIP3 H2 HT 0.417 1.008 0 + 14126 WT1 4678 TIP3 OH2 OT -0.834 15.9994 0 + 14127 WT1 4678 TIP3 H1 HT 0.417 1.008 0 + 14128 WT1 4678 TIP3 H2 HT 0.417 1.008 0 + 14129 WT1 4679 TIP3 OH2 OT -0.834 15.9994 0 + 14130 WT1 4679 TIP3 H1 HT 0.417 1.008 0 + 14131 WT1 4679 TIP3 H2 HT 0.417 1.008 0 + 14132 WT1 4680 TIP3 OH2 OT -0.834 15.9994 0 + 14133 WT1 4680 TIP3 H1 HT 0.417 1.008 0 + 14134 WT1 4680 TIP3 H2 HT 0.417 1.008 0 + 14135 WT1 4681 TIP3 OH2 OT -0.834 15.9994 0 + 14136 WT1 4681 TIP3 H1 HT 0.417 1.008 0 + 14137 WT1 4681 TIP3 H2 HT 0.417 1.008 0 + 14138 WT1 4682 TIP3 OH2 OT -0.834 15.9994 0 + 14139 WT1 4682 TIP3 H1 HT 0.417 1.008 0 + 14140 WT1 4682 TIP3 H2 HT 0.417 1.008 0 + 14141 WT1 4683 TIP3 OH2 OT -0.834 15.9994 0 + 14142 WT1 4683 TIP3 H1 HT 0.417 1.008 0 + 14143 WT1 4683 TIP3 H2 HT 0.417 1.008 0 + 14144 WT1 4684 TIP3 OH2 OT -0.834 15.9994 0 + 14145 WT1 4684 TIP3 H1 HT 0.417 1.008 0 + 14146 WT1 4684 TIP3 H2 HT 0.417 1.008 0 + 14147 WT1 4685 TIP3 OH2 OT -0.834 15.9994 0 + 14148 WT1 4685 TIP3 H1 HT 0.417 1.008 0 + 14149 WT1 4685 TIP3 H2 HT 0.417 1.008 0 + 14150 WT1 4686 TIP3 OH2 OT -0.834 15.9994 0 + 14151 WT1 4686 TIP3 H1 HT 0.417 1.008 0 + 14152 WT1 4686 TIP3 H2 HT 0.417 1.008 0 + 14153 WT1 4687 TIP3 OH2 OT -0.834 15.9994 0 + 14154 WT1 4687 TIP3 H1 HT 0.417 1.008 0 + 14155 WT1 4687 TIP3 H2 HT 0.417 1.008 0 + 14156 WT1 4688 TIP3 OH2 OT -0.834 15.9994 0 + 14157 WT1 4688 TIP3 H1 HT 0.417 1.008 0 + 14158 WT1 4688 TIP3 H2 HT 0.417 1.008 0 + 14159 WT1 4690 TIP3 OH2 OT -0.834 15.9994 0 + 14160 WT1 4690 TIP3 H1 HT 0.417 1.008 0 + 14161 WT1 4690 TIP3 H2 HT 0.417 1.008 0 + 14162 WT1 4694 TIP3 OH2 OT -0.834 15.9994 0 + 14163 WT1 4694 TIP3 H1 HT 0.417 1.008 0 + 14164 WT1 4694 TIP3 H2 HT 0.417 1.008 0 + 14165 WT1 4695 TIP3 OH2 OT -0.834 15.9994 0 + 14166 WT1 4695 TIP3 H1 HT 0.417 1.008 0 + 14167 WT1 4695 TIP3 H2 HT 0.417 1.008 0 + 14168 WT1 4697 TIP3 OH2 OT -0.834 15.9994 0 + 14169 WT1 4697 TIP3 H1 HT 0.417 1.008 0 + 14170 WT1 4697 TIP3 H2 HT 0.417 1.008 0 + 14171 WT1 4699 TIP3 OH2 OT -0.834 15.9994 0 + 14172 WT1 4699 TIP3 H1 HT 0.417 1.008 0 + 14173 WT1 4699 TIP3 H2 HT 0.417 1.008 0 + 14174 WT1 4701 TIP3 OH2 OT -0.834 15.9994 0 + 14175 WT1 4701 TIP3 H1 HT 0.417 1.008 0 + 14176 WT1 4701 TIP3 H2 HT 0.417 1.008 0 + 14177 WT1 4702 TIP3 OH2 OT -0.834 15.9994 0 + 14178 WT1 4702 TIP3 H1 HT 0.417 1.008 0 + 14179 WT1 4702 TIP3 H2 HT 0.417 1.008 0 + 14180 WT1 4703 TIP3 OH2 OT -0.834 15.9994 0 + 14181 WT1 4703 TIP3 H1 HT 0.417 1.008 0 + 14182 WT1 4703 TIP3 H2 HT 0.417 1.008 0 + 14183 WT1 4704 TIP3 OH2 OT -0.834 15.9994 0 + 14184 WT1 4704 TIP3 H1 HT 0.417 1.008 0 + 14185 WT1 4704 TIP3 H2 HT 0.417 1.008 0 + 14186 WT1 4705 TIP3 OH2 OT -0.834 15.9994 0 + 14187 WT1 4705 TIP3 H1 HT 0.417 1.008 0 + 14188 WT1 4705 TIP3 H2 HT 0.417 1.008 0 + 14189 WT1 4706 TIP3 OH2 OT -0.834 15.9994 0 + 14190 WT1 4706 TIP3 H1 HT 0.417 1.008 0 + 14191 WT1 4706 TIP3 H2 HT 0.417 1.008 0 + 14192 WT1 4707 TIP3 OH2 OT -0.834 15.9994 0 + 14193 WT1 4707 TIP3 H1 HT 0.417 1.008 0 + 14194 WT1 4707 TIP3 H2 HT 0.417 1.008 0 + 14195 WT1 4708 TIP3 OH2 OT -0.834 15.9994 0 + 14196 WT1 4708 TIP3 H1 HT 0.417 1.008 0 + 14197 WT1 4708 TIP3 H2 HT 0.417 1.008 0 + 14198 WT1 4709 TIP3 OH2 OT -0.834 15.9994 0 + 14199 WT1 4709 TIP3 H1 HT 0.417 1.008 0 + 14200 WT1 4709 TIP3 H2 HT 0.417 1.008 0 + 14201 WT1 4710 TIP3 OH2 OT -0.834 15.9994 0 + 14202 WT1 4710 TIP3 H1 HT 0.417 1.008 0 + 14203 WT1 4710 TIP3 H2 HT 0.417 1.008 0 + 14204 WT1 4711 TIP3 OH2 OT -0.834 15.9994 0 + 14205 WT1 4711 TIP3 H1 HT 0.417 1.008 0 + 14206 WT1 4711 TIP3 H2 HT 0.417 1.008 0 + 14207 WT1 4713 TIP3 OH2 OT -0.834 15.9994 0 + 14208 WT1 4713 TIP3 H1 HT 0.417 1.008 0 + 14209 WT1 4713 TIP3 H2 HT 0.417 1.008 0 + 14210 WT1 4716 TIP3 OH2 OT -0.834 15.9994 0 + 14211 WT1 4716 TIP3 H1 HT 0.417 1.008 0 + 14212 WT1 4716 TIP3 H2 HT 0.417 1.008 0 + 14213 WT1 4718 TIP3 OH2 OT -0.834 15.9994 0 + 14214 WT1 4718 TIP3 H1 HT 0.417 1.008 0 + 14215 WT1 4718 TIP3 H2 HT 0.417 1.008 0 + 14216 WT1 4720 TIP3 OH2 OT -0.834 15.9994 0 + 14217 WT1 4720 TIP3 H1 HT 0.417 1.008 0 + 14218 WT1 4720 TIP3 H2 HT 0.417 1.008 0 + 14219 WT1 4721 TIP3 OH2 OT -0.834 15.9994 0 + 14220 WT1 4721 TIP3 H1 HT 0.417 1.008 0 + 14221 WT1 4721 TIP3 H2 HT 0.417 1.008 0 + 14222 WT1 4722 TIP3 OH2 OT -0.834 15.9994 0 + 14223 WT1 4722 TIP3 H1 HT 0.417 1.008 0 + 14224 WT1 4722 TIP3 H2 HT 0.417 1.008 0 + 14225 WT1 4723 TIP3 OH2 OT -0.834 15.9994 0 + 14226 WT1 4723 TIP3 H1 HT 0.417 1.008 0 + 14227 WT1 4723 TIP3 H2 HT 0.417 1.008 0 + 14228 WT1 4724 TIP3 OH2 OT -0.834 15.9994 0 + 14229 WT1 4724 TIP3 H1 HT 0.417 1.008 0 + 14230 WT1 4724 TIP3 H2 HT 0.417 1.008 0 + 14231 WT1 4725 TIP3 OH2 OT -0.834 15.9994 0 + 14232 WT1 4725 TIP3 H1 HT 0.417 1.008 0 + 14233 WT1 4725 TIP3 H2 HT 0.417 1.008 0 + 14234 WT1 4726 TIP3 OH2 OT -0.834 15.9994 0 + 14235 WT1 4726 TIP3 H1 HT 0.417 1.008 0 + 14236 WT1 4726 TIP3 H2 HT 0.417 1.008 0 + 14237 WT1 4727 TIP3 OH2 OT -0.834 15.9994 0 + 14238 WT1 4727 TIP3 H1 HT 0.417 1.008 0 + 14239 WT1 4727 TIP3 H2 HT 0.417 1.008 0 + 14240 WT1 4728 TIP3 OH2 OT -0.834 15.9994 0 + 14241 WT1 4728 TIP3 H1 HT 0.417 1.008 0 + 14242 WT1 4728 TIP3 H2 HT 0.417 1.008 0 + 14243 WT1 4729 TIP3 OH2 OT -0.834 15.9994 0 + 14244 WT1 4729 TIP3 H1 HT 0.417 1.008 0 + 14245 WT1 4729 TIP3 H2 HT 0.417 1.008 0 + 14246 WT1 4730 TIP3 OH2 OT -0.834 15.9994 0 + 14247 WT1 4730 TIP3 H1 HT 0.417 1.008 0 + 14248 WT1 4730 TIP3 H2 HT 0.417 1.008 0 + 14249 WT1 4731 TIP3 OH2 OT -0.834 15.9994 0 + 14250 WT1 4731 TIP3 H1 HT 0.417 1.008 0 + 14251 WT1 4731 TIP3 H2 HT 0.417 1.008 0 + 14252 WT1 4732 TIP3 OH2 OT -0.834 15.9994 0 + 14253 WT1 4732 TIP3 H1 HT 0.417 1.008 0 + 14254 WT1 4732 TIP3 H2 HT 0.417 1.008 0 + 14255 WT1 4733 TIP3 OH2 OT -0.834 15.9994 0 + 14256 WT1 4733 TIP3 H1 HT 0.417 1.008 0 + 14257 WT1 4733 TIP3 H2 HT 0.417 1.008 0 + 14258 WT1 4737 TIP3 OH2 OT -0.834 15.9994 0 + 14259 WT1 4737 TIP3 H1 HT 0.417 1.008 0 + 14260 WT1 4737 TIP3 H2 HT 0.417 1.008 0 + 14261 WT1 4738 TIP3 OH2 OT -0.834 15.9994 0 + 14262 WT1 4738 TIP3 H1 HT 0.417 1.008 0 + 14263 WT1 4738 TIP3 H2 HT 0.417 1.008 0 + 14264 WT1 4739 TIP3 OH2 OT -0.834 15.9994 0 + 14265 WT1 4739 TIP3 H1 HT 0.417 1.008 0 + 14266 WT1 4739 TIP3 H2 HT 0.417 1.008 0 + 14267 WT1 4740 TIP3 OH2 OT -0.834 15.9994 0 + 14268 WT1 4740 TIP3 H1 HT 0.417 1.008 0 + 14269 WT1 4740 TIP3 H2 HT 0.417 1.008 0 + 14270 WT1 4741 TIP3 OH2 OT -0.834 15.9994 0 + 14271 WT1 4741 TIP3 H1 HT 0.417 1.008 0 + 14272 WT1 4741 TIP3 H2 HT 0.417 1.008 0 + 14273 WT1 4742 TIP3 OH2 OT -0.834 15.9994 0 + 14274 WT1 4742 TIP3 H1 HT 0.417 1.008 0 + 14275 WT1 4742 TIP3 H2 HT 0.417 1.008 0 + 14276 WT1 4743 TIP3 OH2 OT -0.834 15.9994 0 + 14277 WT1 4743 TIP3 H1 HT 0.417 1.008 0 + 14278 WT1 4743 TIP3 H2 HT 0.417 1.008 0 + 14279 WT1 4744 TIP3 OH2 OT -0.834 15.9994 0 + 14280 WT1 4744 TIP3 H1 HT 0.417 1.008 0 + 14281 WT1 4744 TIP3 H2 HT 0.417 1.008 0 + 14282 WT1 4745 TIP3 OH2 OT -0.834 15.9994 0 + 14283 WT1 4745 TIP3 H1 HT 0.417 1.008 0 + 14284 WT1 4745 TIP3 H2 HT 0.417 1.008 0 + 14285 WT1 4746 TIP3 OH2 OT -0.834 15.9994 0 + 14286 WT1 4746 TIP3 H1 HT 0.417 1.008 0 + 14287 WT1 4746 TIP3 H2 HT 0.417 1.008 0 + 14288 WT1 4747 TIP3 OH2 OT -0.834 15.9994 0 + 14289 WT1 4747 TIP3 H1 HT 0.417 1.008 0 + 14290 WT1 4747 TIP3 H2 HT 0.417 1.008 0 + 14291 WT1 4748 TIP3 OH2 OT -0.834 15.9994 0 + 14292 WT1 4748 TIP3 H1 HT 0.417 1.008 0 + 14293 WT1 4748 TIP3 H2 HT 0.417 1.008 0 + 14294 WT1 4749 TIP3 OH2 OT -0.834 15.9994 0 + 14295 WT1 4749 TIP3 H1 HT 0.417 1.008 0 + 14296 WT1 4749 TIP3 H2 HT 0.417 1.008 0 + 14297 WT1 4750 TIP3 OH2 OT -0.834 15.9994 0 + 14298 WT1 4750 TIP3 H1 HT 0.417 1.008 0 + 14299 WT1 4750 TIP3 H2 HT 0.417 1.008 0 + 14300 WT1 4751 TIP3 OH2 OT -0.834 15.9994 0 + 14301 WT1 4751 TIP3 H1 HT 0.417 1.008 0 + 14302 WT1 4751 TIP3 H2 HT 0.417 1.008 0 + 14303 WT1 4752 TIP3 OH2 OT -0.834 15.9994 0 + 14304 WT1 4752 TIP3 H1 HT 0.417 1.008 0 + 14305 WT1 4752 TIP3 H2 HT 0.417 1.008 0 + 14306 WT1 4754 TIP3 OH2 OT -0.834 15.9994 0 + 14307 WT1 4754 TIP3 H1 HT 0.417 1.008 0 + 14308 WT1 4754 TIP3 H2 HT 0.417 1.008 0 + 14309 WT1 4756 TIP3 OH2 OT -0.834 15.9994 0 + 14310 WT1 4756 TIP3 H1 HT 0.417 1.008 0 + 14311 WT1 4756 TIP3 H2 HT 0.417 1.008 0 + 14312 WT1 4757 TIP3 OH2 OT -0.834 15.9994 0 + 14313 WT1 4757 TIP3 H1 HT 0.417 1.008 0 + 14314 WT1 4757 TIP3 H2 HT 0.417 1.008 0 + 14315 WT1 4758 TIP3 OH2 OT -0.834 15.9994 0 + 14316 WT1 4758 TIP3 H1 HT 0.417 1.008 0 + 14317 WT1 4758 TIP3 H2 HT 0.417 1.008 0 + 14318 WT1 4759 TIP3 OH2 OT -0.834 15.9994 0 + 14319 WT1 4759 TIP3 H1 HT 0.417 1.008 0 + 14320 WT1 4759 TIP3 H2 HT 0.417 1.008 0 + 14321 WT1 4760 TIP3 OH2 OT -0.834 15.9994 0 + 14322 WT1 4760 TIP3 H1 HT 0.417 1.008 0 + 14323 WT1 4760 TIP3 H2 HT 0.417 1.008 0 + 14324 WT1 4761 TIP3 OH2 OT -0.834 15.9994 0 + 14325 WT1 4761 TIP3 H1 HT 0.417 1.008 0 + 14326 WT1 4761 TIP3 H2 HT 0.417 1.008 0 + 14327 WT1 4762 TIP3 OH2 OT -0.834 15.9994 0 + 14328 WT1 4762 TIP3 H1 HT 0.417 1.008 0 + 14329 WT1 4762 TIP3 H2 HT 0.417 1.008 0 + 14330 WT1 4763 TIP3 OH2 OT -0.834 15.9994 0 + 14331 WT1 4763 TIP3 H1 HT 0.417 1.008 0 + 14332 WT1 4763 TIP3 H2 HT 0.417 1.008 0 + 14333 WT1 4764 TIP3 OH2 OT -0.834 15.9994 0 + 14334 WT1 4764 TIP3 H1 HT 0.417 1.008 0 + 14335 WT1 4764 TIP3 H2 HT 0.417 1.008 0 + 14336 WT1 4765 TIP3 OH2 OT -0.834 15.9994 0 + 14337 WT1 4765 TIP3 H1 HT 0.417 1.008 0 + 14338 WT1 4765 TIP3 H2 HT 0.417 1.008 0 + 14339 WT1 4766 TIP3 OH2 OT -0.834 15.9994 0 + 14340 WT1 4766 TIP3 H1 HT 0.417 1.008 0 + 14341 WT1 4766 TIP3 H2 HT 0.417 1.008 0 + 14342 WT1 4767 TIP3 OH2 OT -0.834 15.9994 0 + 14343 WT1 4767 TIP3 H1 HT 0.417 1.008 0 + 14344 WT1 4767 TIP3 H2 HT 0.417 1.008 0 + 14345 WT1 4768 TIP3 OH2 OT -0.834 15.9994 0 + 14346 WT1 4768 TIP3 H1 HT 0.417 1.008 0 + 14347 WT1 4768 TIP3 H2 HT 0.417 1.008 0 + 14348 WT1 4769 TIP3 OH2 OT -0.834 15.9994 0 + 14349 WT1 4769 TIP3 H1 HT 0.417 1.008 0 + 14350 WT1 4769 TIP3 H2 HT 0.417 1.008 0 + 14351 WT1 4770 TIP3 OH2 OT -0.834 15.9994 0 + 14352 WT1 4770 TIP3 H1 HT 0.417 1.008 0 + 14353 WT1 4770 TIP3 H2 HT 0.417 1.008 0 + 14354 WT1 4771 TIP3 OH2 OT -0.834 15.9994 0 + 14355 WT1 4771 TIP3 H1 HT 0.417 1.008 0 + 14356 WT1 4771 TIP3 H2 HT 0.417 1.008 0 + 14357 WT1 4772 TIP3 OH2 OT -0.834 15.9994 0 + 14358 WT1 4772 TIP3 H1 HT 0.417 1.008 0 + 14359 WT1 4772 TIP3 H2 HT 0.417 1.008 0 + 14360 WT1 4773 TIP3 OH2 OT -0.834 15.9994 0 + 14361 WT1 4773 TIP3 H1 HT 0.417 1.008 0 + 14362 WT1 4773 TIP3 H2 HT 0.417 1.008 0 + 14363 WT1 4774 TIP3 OH2 OT -0.834 15.9994 0 + 14364 WT1 4774 TIP3 H1 HT 0.417 1.008 0 + 14365 WT1 4774 TIP3 H2 HT 0.417 1.008 0 + 14366 WT1 4775 TIP3 OH2 OT -0.834 15.9994 0 + 14367 WT1 4775 TIP3 H1 HT 0.417 1.008 0 + 14368 WT1 4775 TIP3 H2 HT 0.417 1.008 0 + 14369 WT1 4776 TIP3 OH2 OT -0.834 15.9994 0 + 14370 WT1 4776 TIP3 H1 HT 0.417 1.008 0 + 14371 WT1 4776 TIP3 H2 HT 0.417 1.008 0 + 14372 WT1 4777 TIP3 OH2 OT -0.834 15.9994 0 + 14373 WT1 4777 TIP3 H1 HT 0.417 1.008 0 + 14374 WT1 4777 TIP3 H2 HT 0.417 1.008 0 + 14375 WT1 4779 TIP3 OH2 OT -0.834 15.9994 0 + 14376 WT1 4779 TIP3 H1 HT 0.417 1.008 0 + 14377 WT1 4779 TIP3 H2 HT 0.417 1.008 0 + 14378 WT1 4780 TIP3 OH2 OT -0.834 15.9994 0 + 14379 WT1 4780 TIP3 H1 HT 0.417 1.008 0 + 14380 WT1 4780 TIP3 H2 HT 0.417 1.008 0 + 14381 WT1 4781 TIP3 OH2 OT -0.834 15.9994 0 + 14382 WT1 4781 TIP3 H1 HT 0.417 1.008 0 + 14383 WT1 4781 TIP3 H2 HT 0.417 1.008 0 + 14384 WT1 4782 TIP3 OH2 OT -0.834 15.9994 0 + 14385 WT1 4782 TIP3 H1 HT 0.417 1.008 0 + 14386 WT1 4782 TIP3 H2 HT 0.417 1.008 0 + 14387 WT1 4783 TIP3 OH2 OT -0.834 15.9994 0 + 14388 WT1 4783 TIP3 H1 HT 0.417 1.008 0 + 14389 WT1 4783 TIP3 H2 HT 0.417 1.008 0 + 14390 WT1 4784 TIP3 OH2 OT -0.834 15.9994 0 + 14391 WT1 4784 TIP3 H1 HT 0.417 1.008 0 + 14392 WT1 4784 TIP3 H2 HT 0.417 1.008 0 + 14393 WT1 4785 TIP3 OH2 OT -0.834 15.9994 0 + 14394 WT1 4785 TIP3 H1 HT 0.417 1.008 0 + 14395 WT1 4785 TIP3 H2 HT 0.417 1.008 0 + 14396 WT1 4786 TIP3 OH2 OT -0.834 15.9994 0 + 14397 WT1 4786 TIP3 H1 HT 0.417 1.008 0 + 14398 WT1 4786 TIP3 H2 HT 0.417 1.008 0 + 14399 WT1 4787 TIP3 OH2 OT -0.834 15.9994 0 + 14400 WT1 4787 TIP3 H1 HT 0.417 1.008 0 + 14401 WT1 4787 TIP3 H2 HT 0.417 1.008 0 + 14402 WT1 4788 TIP3 OH2 OT -0.834 15.9994 0 + 14403 WT1 4788 TIP3 H1 HT 0.417 1.008 0 + 14404 WT1 4788 TIP3 H2 HT 0.417 1.008 0 + 14405 WT1 4789 TIP3 OH2 OT -0.834 15.9994 0 + 14406 WT1 4789 TIP3 H1 HT 0.417 1.008 0 + 14407 WT1 4789 TIP3 H2 HT 0.417 1.008 0 + 14408 WT1 4790 TIP3 OH2 OT -0.834 15.9994 0 + 14409 WT1 4790 TIP3 H1 HT 0.417 1.008 0 + 14410 WT1 4790 TIP3 H2 HT 0.417 1.008 0 + 14411 WT1 4791 TIP3 OH2 OT -0.834 15.9994 0 + 14412 WT1 4791 TIP3 H1 HT 0.417 1.008 0 + 14413 WT1 4791 TIP3 H2 HT 0.417 1.008 0 + 14414 WT1 4792 TIP3 OH2 OT -0.834 15.9994 0 + 14415 WT1 4792 TIP3 H1 HT 0.417 1.008 0 + 14416 WT1 4792 TIP3 H2 HT 0.417 1.008 0 + 14417 WT1 4793 TIP3 OH2 OT -0.834 15.9994 0 + 14418 WT1 4793 TIP3 H1 HT 0.417 1.008 0 + 14419 WT1 4793 TIP3 H2 HT 0.417 1.008 0 + 14420 WT1 4794 TIP3 OH2 OT -0.834 15.9994 0 + 14421 WT1 4794 TIP3 H1 HT 0.417 1.008 0 + 14422 WT1 4794 TIP3 H2 HT 0.417 1.008 0 + 14423 WT1 4795 TIP3 OH2 OT -0.834 15.9994 0 + 14424 WT1 4795 TIP3 H1 HT 0.417 1.008 0 + 14425 WT1 4795 TIP3 H2 HT 0.417 1.008 0 + 14426 WT1 4796 TIP3 OH2 OT -0.834 15.9994 0 + 14427 WT1 4796 TIP3 H1 HT 0.417 1.008 0 + 14428 WT1 4796 TIP3 H2 HT 0.417 1.008 0 + 14429 WT1 4797 TIP3 OH2 OT -0.834 15.9994 0 + 14430 WT1 4797 TIP3 H1 HT 0.417 1.008 0 + 14431 WT1 4797 TIP3 H2 HT 0.417 1.008 0 + 14432 WT1 4798 TIP3 OH2 OT -0.834 15.9994 0 + 14433 WT1 4798 TIP3 H1 HT 0.417 1.008 0 + 14434 WT1 4798 TIP3 H2 HT 0.417 1.008 0 + 14435 WT1 4799 TIP3 OH2 OT -0.834 15.9994 0 + 14436 WT1 4799 TIP3 H1 HT 0.417 1.008 0 + 14437 WT1 4799 TIP3 H2 HT 0.417 1.008 0 + 14438 WT1 4800 TIP3 OH2 OT -0.834 15.9994 0 + 14439 WT1 4800 TIP3 H1 HT 0.417 1.008 0 + 14440 WT1 4800 TIP3 H2 HT 0.417 1.008 0 + 14441 WT1 4801 TIP3 OH2 OT -0.834 15.9994 0 + 14442 WT1 4801 TIP3 H1 HT 0.417 1.008 0 + 14443 WT1 4801 TIP3 H2 HT 0.417 1.008 0 + 14444 WT1 4802 TIP3 OH2 OT -0.834 15.9994 0 + 14445 WT1 4802 TIP3 H1 HT 0.417 1.008 0 + 14446 WT1 4802 TIP3 H2 HT 0.417 1.008 0 + 14447 WT1 4803 TIP3 OH2 OT -0.834 15.9994 0 + 14448 WT1 4803 TIP3 H1 HT 0.417 1.008 0 + 14449 WT1 4803 TIP3 H2 HT 0.417 1.008 0 + 14450 WT1 4804 TIP3 OH2 OT -0.834 15.9994 0 + 14451 WT1 4804 TIP3 H1 HT 0.417 1.008 0 + 14452 WT1 4804 TIP3 H2 HT 0.417 1.008 0 + 14453 WT1 4805 TIP3 OH2 OT -0.834 15.9994 0 + 14454 WT1 4805 TIP3 H1 HT 0.417 1.008 0 + 14455 WT1 4805 TIP3 H2 HT 0.417 1.008 0 + 14456 WT1 4806 TIP3 OH2 OT -0.834 15.9994 0 + 14457 WT1 4806 TIP3 H1 HT 0.417 1.008 0 + 14458 WT1 4806 TIP3 H2 HT 0.417 1.008 0 + 14459 WT1 4807 TIP3 OH2 OT -0.834 15.9994 0 + 14460 WT1 4807 TIP3 H1 HT 0.417 1.008 0 + 14461 WT1 4807 TIP3 H2 HT 0.417 1.008 0 + 14462 WT1 4808 TIP3 OH2 OT -0.834 15.9994 0 + 14463 WT1 4808 TIP3 H1 HT 0.417 1.008 0 + 14464 WT1 4808 TIP3 H2 HT 0.417 1.008 0 + 14465 WT1 4809 TIP3 OH2 OT -0.834 15.9994 0 + 14466 WT1 4809 TIP3 H1 HT 0.417 1.008 0 + 14467 WT1 4809 TIP3 H2 HT 0.417 1.008 0 + 14468 WT1 4810 TIP3 OH2 OT -0.834 15.9994 0 + 14469 WT1 4810 TIP3 H1 HT 0.417 1.008 0 + 14470 WT1 4810 TIP3 H2 HT 0.417 1.008 0 + 14471 WT1 4811 TIP3 OH2 OT -0.834 15.9994 0 + 14472 WT1 4811 TIP3 H1 HT 0.417 1.008 0 + 14473 WT1 4811 TIP3 H2 HT 0.417 1.008 0 + 14474 WT1 4812 TIP3 OH2 OT -0.834 15.9994 0 + 14475 WT1 4812 TIP3 H1 HT 0.417 1.008 0 + 14476 WT1 4812 TIP3 H2 HT 0.417 1.008 0 + 14477 WT1 4813 TIP3 OH2 OT -0.834 15.9994 0 + 14478 WT1 4813 TIP3 H1 HT 0.417 1.008 0 + 14479 WT1 4813 TIP3 H2 HT 0.417 1.008 0 + 14480 WT1 4814 TIP3 OH2 OT -0.834 15.9994 0 + 14481 WT1 4814 TIP3 H1 HT 0.417 1.008 0 + 14482 WT1 4814 TIP3 H2 HT 0.417 1.008 0 + 14483 WT1 4815 TIP3 OH2 OT -0.834 15.9994 0 + 14484 WT1 4815 TIP3 H1 HT 0.417 1.008 0 + 14485 WT1 4815 TIP3 H2 HT 0.417 1.008 0 + 14486 WT1 4816 TIP3 OH2 OT -0.834 15.9994 0 + 14487 WT1 4816 TIP3 H1 HT 0.417 1.008 0 + 14488 WT1 4816 TIP3 H2 HT 0.417 1.008 0 + 14489 WT1 4817 TIP3 OH2 OT -0.834 15.9994 0 + 14490 WT1 4817 TIP3 H1 HT 0.417 1.008 0 + 14491 WT1 4817 TIP3 H2 HT 0.417 1.008 0 + 14492 WT1 4818 TIP3 OH2 OT -0.834 15.9994 0 + 14493 WT1 4818 TIP3 H1 HT 0.417 1.008 0 + 14494 WT1 4818 TIP3 H2 HT 0.417 1.008 0 + 14495 WT1 4819 TIP3 OH2 OT -0.834 15.9994 0 + 14496 WT1 4819 TIP3 H1 HT 0.417 1.008 0 + 14497 WT1 4819 TIP3 H2 HT 0.417 1.008 0 + 14498 WT1 4820 TIP3 OH2 OT -0.834 15.9994 0 + 14499 WT1 4820 TIP3 H1 HT 0.417 1.008 0 + 14500 WT1 4820 TIP3 H2 HT 0.417 1.008 0 + 14501 WT1 4821 TIP3 OH2 OT -0.834 15.9994 0 + 14502 WT1 4821 TIP3 H1 HT 0.417 1.008 0 + 14503 WT1 4821 TIP3 H2 HT 0.417 1.008 0 + 14504 WT1 4822 TIP3 OH2 OT -0.834 15.9994 0 + 14505 WT1 4822 TIP3 H1 HT 0.417 1.008 0 + 14506 WT1 4822 TIP3 H2 HT 0.417 1.008 0 + 14507 WT1 4823 TIP3 OH2 OT -0.834 15.9994 0 + 14508 WT1 4823 TIP3 H1 HT 0.417 1.008 0 + 14509 WT1 4823 TIP3 H2 HT 0.417 1.008 0 + 14510 WT1 4824 TIP3 OH2 OT -0.834 15.9994 0 + 14511 WT1 4824 TIP3 H1 HT 0.417 1.008 0 + 14512 WT1 4824 TIP3 H2 HT 0.417 1.008 0 + 14513 WT1 4825 TIP3 OH2 OT -0.834 15.9994 0 + 14514 WT1 4825 TIP3 H1 HT 0.417 1.008 0 + 14515 WT1 4825 TIP3 H2 HT 0.417 1.008 0 + 14516 WT1 4826 TIP3 OH2 OT -0.834 15.9994 0 + 14517 WT1 4826 TIP3 H1 HT 0.417 1.008 0 + 14518 WT1 4826 TIP3 H2 HT 0.417 1.008 0 + 14519 WT1 4827 TIP3 OH2 OT -0.834 15.9994 0 + 14520 WT1 4827 TIP3 H1 HT 0.417 1.008 0 + 14521 WT1 4827 TIP3 H2 HT 0.417 1.008 0 + 14522 WT1 4828 TIP3 OH2 OT -0.834 15.9994 0 + 14523 WT1 4828 TIP3 H1 HT 0.417 1.008 0 + 14524 WT1 4828 TIP3 H2 HT 0.417 1.008 0 + 14525 WT1 4829 TIP3 OH2 OT -0.834 15.9994 0 + 14526 WT1 4829 TIP3 H1 HT 0.417 1.008 0 + 14527 WT1 4829 TIP3 H2 HT 0.417 1.008 0 + 14528 WT1 4830 TIP3 OH2 OT -0.834 15.9994 0 + 14529 WT1 4830 TIP3 H1 HT 0.417 1.008 0 + 14530 WT1 4830 TIP3 H2 HT 0.417 1.008 0 + 14531 WT1 4831 TIP3 OH2 OT -0.834 15.9994 0 + 14532 WT1 4831 TIP3 H1 HT 0.417 1.008 0 + 14533 WT1 4831 TIP3 H2 HT 0.417 1.008 0 + 14534 WT1 4832 TIP3 OH2 OT -0.834 15.9994 0 + 14535 WT1 4832 TIP3 H1 HT 0.417 1.008 0 + 14536 WT1 4832 TIP3 H2 HT 0.417 1.008 0 + 14537 WT1 4833 TIP3 OH2 OT -0.834 15.9994 0 + 14538 WT1 4833 TIP3 H1 HT 0.417 1.008 0 + 14539 WT1 4833 TIP3 H2 HT 0.417 1.008 0 + 14540 WT1 4834 TIP3 OH2 OT -0.834 15.9994 0 + 14541 WT1 4834 TIP3 H1 HT 0.417 1.008 0 + 14542 WT1 4834 TIP3 H2 HT 0.417 1.008 0 + 14543 WT1 4835 TIP3 OH2 OT -0.834 15.9994 0 + 14544 WT1 4835 TIP3 H1 HT 0.417 1.008 0 + 14545 WT1 4835 TIP3 H2 HT 0.417 1.008 0 + 14546 WT1 4836 TIP3 OH2 OT -0.834 15.9994 0 + 14547 WT1 4836 TIP3 H1 HT 0.417 1.008 0 + 14548 WT1 4836 TIP3 H2 HT 0.417 1.008 0 + 14549 WT1 4837 TIP3 OH2 OT -0.834 15.9994 0 + 14550 WT1 4837 TIP3 H1 HT 0.417 1.008 0 + 14551 WT1 4837 TIP3 H2 HT 0.417 1.008 0 + 14552 WT1 4838 TIP3 OH2 OT -0.834 15.9994 0 + 14553 WT1 4838 TIP3 H1 HT 0.417 1.008 0 + 14554 WT1 4838 TIP3 H2 HT 0.417 1.008 0 + 14555 WT1 4839 TIP3 OH2 OT -0.834 15.9994 0 + 14556 WT1 4839 TIP3 H1 HT 0.417 1.008 0 + 14557 WT1 4839 TIP3 H2 HT 0.417 1.008 0 + 14558 WT1 4840 TIP3 OH2 OT -0.834 15.9994 0 + 14559 WT1 4840 TIP3 H1 HT 0.417 1.008 0 + 14560 WT1 4840 TIP3 H2 HT 0.417 1.008 0 + 14561 WT1 4841 TIP3 OH2 OT -0.834 15.9994 0 + 14562 WT1 4841 TIP3 H1 HT 0.417 1.008 0 + 14563 WT1 4841 TIP3 H2 HT 0.417 1.008 0 + 14564 WT1 4842 TIP3 OH2 OT -0.834 15.9994 0 + 14565 WT1 4842 TIP3 H1 HT 0.417 1.008 0 + 14566 WT1 4842 TIP3 H2 HT 0.417 1.008 0 + 14567 WT1 4843 TIP3 OH2 OT -0.834 15.9994 0 + 14568 WT1 4843 TIP3 H1 HT 0.417 1.008 0 + 14569 WT1 4843 TIP3 H2 HT 0.417 1.008 0 + 14570 WT1 4844 TIP3 OH2 OT -0.834 15.9994 0 + 14571 WT1 4844 TIP3 H1 HT 0.417 1.008 0 + 14572 WT1 4844 TIP3 H2 HT 0.417 1.008 0 + 14573 WT1 4845 TIP3 OH2 OT -0.834 15.9994 0 + 14574 WT1 4845 TIP3 H1 HT 0.417 1.008 0 + 14575 WT1 4845 TIP3 H2 HT 0.417 1.008 0 + 14576 WT1 4846 TIP3 OH2 OT -0.834 15.9994 0 + 14577 WT1 4846 TIP3 H1 HT 0.417 1.008 0 + 14578 WT1 4846 TIP3 H2 HT 0.417 1.008 0 + 14579 WT1 4847 TIP3 OH2 OT -0.834 15.9994 0 + 14580 WT1 4847 TIP3 H1 HT 0.417 1.008 0 + 14581 WT1 4847 TIP3 H2 HT 0.417 1.008 0 + 14582 WT1 4848 TIP3 OH2 OT -0.834 15.9994 0 + 14583 WT1 4848 TIP3 H1 HT 0.417 1.008 0 + 14584 WT1 4848 TIP3 H2 HT 0.417 1.008 0 + 14585 WT1 4849 TIP3 OH2 OT -0.834 15.9994 0 + 14586 WT1 4849 TIP3 H1 HT 0.417 1.008 0 + 14587 WT1 4849 TIP3 H2 HT 0.417 1.008 0 + 14588 WT1 4850 TIP3 OH2 OT -0.834 15.9994 0 + 14589 WT1 4850 TIP3 H1 HT 0.417 1.008 0 + 14590 WT1 4850 TIP3 H2 HT 0.417 1.008 0 + 14591 WT1 4851 TIP3 OH2 OT -0.834 15.9994 0 + 14592 WT1 4851 TIP3 H1 HT 0.417 1.008 0 + 14593 WT1 4851 TIP3 H2 HT 0.417 1.008 0 + 14594 WT1 4852 TIP3 OH2 OT -0.834 15.9994 0 + 14595 WT1 4852 TIP3 H1 HT 0.417 1.008 0 + 14596 WT1 4852 TIP3 H2 HT 0.417 1.008 0 + 14597 WT1 4853 TIP3 OH2 OT -0.834 15.9994 0 + 14598 WT1 4853 TIP3 H1 HT 0.417 1.008 0 + 14599 WT1 4853 TIP3 H2 HT 0.417 1.008 0 + 14600 WT1 4854 TIP3 OH2 OT -0.834 15.9994 0 + 14601 WT1 4854 TIP3 H1 HT 0.417 1.008 0 + 14602 WT1 4854 TIP3 H2 HT 0.417 1.008 0 + 14603 WT1 4855 TIP3 OH2 OT -0.834 15.9994 0 + 14604 WT1 4855 TIP3 H1 HT 0.417 1.008 0 + 14605 WT1 4855 TIP3 H2 HT 0.417 1.008 0 + 14606 WT1 4856 TIP3 OH2 OT -0.834 15.9994 0 + 14607 WT1 4856 TIP3 H1 HT 0.417 1.008 0 + 14608 WT1 4856 TIP3 H2 HT 0.417 1.008 0 + 14609 WT1 4857 TIP3 OH2 OT -0.834 15.9994 0 + 14610 WT1 4857 TIP3 H1 HT 0.417 1.008 0 + 14611 WT1 4857 TIP3 H2 HT 0.417 1.008 0 + 14612 WT1 4858 TIP3 OH2 OT -0.834 15.9994 0 + 14613 WT1 4858 TIP3 H1 HT 0.417 1.008 0 + 14614 WT1 4858 TIP3 H2 HT 0.417 1.008 0 + 14615 WT1 4859 TIP3 OH2 OT -0.834 15.9994 0 + 14616 WT1 4859 TIP3 H1 HT 0.417 1.008 0 + 14617 WT1 4859 TIP3 H2 HT 0.417 1.008 0 + 14618 WT1 4860 TIP3 OH2 OT -0.834 15.9994 0 + 14619 WT1 4860 TIP3 H1 HT 0.417 1.008 0 + 14620 WT1 4860 TIP3 H2 HT 0.417 1.008 0 + 14621 WT1 4861 TIP3 OH2 OT -0.834 15.9994 0 + 14622 WT1 4861 TIP3 H1 HT 0.417 1.008 0 + 14623 WT1 4861 TIP3 H2 HT 0.417 1.008 0 + 14624 WT1 4862 TIP3 OH2 OT -0.834 15.9994 0 + 14625 WT1 4862 TIP3 H1 HT 0.417 1.008 0 + 14626 WT1 4862 TIP3 H2 HT 0.417 1.008 0 + 14627 WT1 4863 TIP3 OH2 OT -0.834 15.9994 0 + 14628 WT1 4863 TIP3 H1 HT 0.417 1.008 0 + 14629 WT1 4863 TIP3 H2 HT 0.417 1.008 0 + 14630 WT1 4864 TIP3 OH2 OT -0.834 15.9994 0 + 14631 WT1 4864 TIP3 H1 HT 0.417 1.008 0 + 14632 WT1 4864 TIP3 H2 HT 0.417 1.008 0 + 14633 WT1 4865 TIP3 OH2 OT -0.834 15.9994 0 + 14634 WT1 4865 TIP3 H1 HT 0.417 1.008 0 + 14635 WT1 4865 TIP3 H2 HT 0.417 1.008 0 + 14636 WT1 4866 TIP3 OH2 OT -0.834 15.9994 0 + 14637 WT1 4866 TIP3 H1 HT 0.417 1.008 0 + 14638 WT1 4866 TIP3 H2 HT 0.417 1.008 0 + 14639 WT1 4867 TIP3 OH2 OT -0.834 15.9994 0 + 14640 WT1 4867 TIP3 H1 HT 0.417 1.008 0 + 14641 WT1 4867 TIP3 H2 HT 0.417 1.008 0 + 14642 WT1 4868 TIP3 OH2 OT -0.834 15.9994 0 + 14643 WT1 4868 TIP3 H1 HT 0.417 1.008 0 + 14644 WT1 4868 TIP3 H2 HT 0.417 1.008 0 + 14645 WT1 4869 TIP3 OH2 OT -0.834 15.9994 0 + 14646 WT1 4869 TIP3 H1 HT 0.417 1.008 0 + 14647 WT1 4869 TIP3 H2 HT 0.417 1.008 0 + 14648 WT1 4870 TIP3 OH2 OT -0.834 15.9994 0 + 14649 WT1 4870 TIP3 H1 HT 0.417 1.008 0 + 14650 WT1 4870 TIP3 H2 HT 0.417 1.008 0 + 14651 WT1 4871 TIP3 OH2 OT -0.834 15.9994 0 + 14652 WT1 4871 TIP3 H1 HT 0.417 1.008 0 + 14653 WT1 4871 TIP3 H2 HT 0.417 1.008 0 + 14654 WT1 4872 TIP3 OH2 OT -0.834 15.9994 0 + 14655 WT1 4872 TIP3 H1 HT 0.417 1.008 0 + 14656 WT1 4872 TIP3 H2 HT 0.417 1.008 0 + 14657 WT1 4873 TIP3 OH2 OT -0.834 15.9994 0 + 14658 WT1 4873 TIP3 H1 HT 0.417 1.008 0 + 14659 WT1 4873 TIP3 H2 HT 0.417 1.008 0 + 14660 WT1 4874 TIP3 OH2 OT -0.834 15.9994 0 + 14661 WT1 4874 TIP3 H1 HT 0.417 1.008 0 + 14662 WT1 4874 TIP3 H2 HT 0.417 1.008 0 + 14663 WT1 4875 TIP3 OH2 OT -0.834 15.9994 0 + 14664 WT1 4875 TIP3 H1 HT 0.417 1.008 0 + 14665 WT1 4875 TIP3 H2 HT 0.417 1.008 0 + 14666 WT1 4876 TIP3 OH2 OT -0.834 15.9994 0 + 14667 WT1 4876 TIP3 H1 HT 0.417 1.008 0 + 14668 WT1 4876 TIP3 H2 HT 0.417 1.008 0 + 14669 WT1 4877 TIP3 OH2 OT -0.834 15.9994 0 + 14670 WT1 4877 TIP3 H1 HT 0.417 1.008 0 + 14671 WT1 4877 TIP3 H2 HT 0.417 1.008 0 + 14672 WT1 4878 TIP3 OH2 OT -0.834 15.9994 0 + 14673 WT1 4878 TIP3 H1 HT 0.417 1.008 0 + 14674 WT1 4878 TIP3 H2 HT 0.417 1.008 0 + 14675 WT1 4879 TIP3 OH2 OT -0.834 15.9994 0 + 14676 WT1 4879 TIP3 H1 HT 0.417 1.008 0 + 14677 WT1 4879 TIP3 H2 HT 0.417 1.008 0 + 14678 WT1 4880 TIP3 OH2 OT -0.834 15.9994 0 + 14679 WT1 4880 TIP3 H1 HT 0.417 1.008 0 + 14680 WT1 4880 TIP3 H2 HT 0.417 1.008 0 + 14681 WT1 4881 TIP3 OH2 OT -0.834 15.9994 0 + 14682 WT1 4881 TIP3 H1 HT 0.417 1.008 0 + 14683 WT1 4881 TIP3 H2 HT 0.417 1.008 0 + 14684 WT1 4882 TIP3 OH2 OT -0.834 15.9994 0 + 14685 WT1 4882 TIP3 H1 HT 0.417 1.008 0 + 14686 WT1 4882 TIP3 H2 HT 0.417 1.008 0 + 14687 WT1 4883 TIP3 OH2 OT -0.834 15.9994 0 + 14688 WT1 4883 TIP3 H1 HT 0.417 1.008 0 + 14689 WT1 4883 TIP3 H2 HT 0.417 1.008 0 + 14690 WT1 4884 TIP3 OH2 OT -0.834 15.9994 0 + 14691 WT1 4884 TIP3 H1 HT 0.417 1.008 0 + 14692 WT1 4884 TIP3 H2 HT 0.417 1.008 0 + 14693 WT1 4885 TIP3 OH2 OT -0.834 15.9994 0 + 14694 WT1 4885 TIP3 H1 HT 0.417 1.008 0 + 14695 WT1 4885 TIP3 H2 HT 0.417 1.008 0 + 14696 WT1 4886 TIP3 OH2 OT -0.834 15.9994 0 + 14697 WT1 4886 TIP3 H1 HT 0.417 1.008 0 + 14698 WT1 4886 TIP3 H2 HT 0.417 1.008 0 + 14699 WT1 4887 TIP3 OH2 OT -0.834 15.9994 0 + 14700 WT1 4887 TIP3 H1 HT 0.417 1.008 0 + 14701 WT1 4887 TIP3 H2 HT 0.417 1.008 0 + 14702 WT1 4888 TIP3 OH2 OT -0.834 15.9994 0 + 14703 WT1 4888 TIP3 H1 HT 0.417 1.008 0 + 14704 WT1 4888 TIP3 H2 HT 0.417 1.008 0 + 14705 WT1 4889 TIP3 OH2 OT -0.834 15.9994 0 + 14706 WT1 4889 TIP3 H1 HT 0.417 1.008 0 + 14707 WT1 4889 TIP3 H2 HT 0.417 1.008 0 + 14708 WT1 4890 TIP3 OH2 OT -0.834 15.9994 0 + 14709 WT1 4890 TIP3 H1 HT 0.417 1.008 0 + 14710 WT1 4890 TIP3 H2 HT 0.417 1.008 0 + 14711 WT1 4891 TIP3 OH2 OT -0.834 15.9994 0 + 14712 WT1 4891 TIP3 H1 HT 0.417 1.008 0 + 14713 WT1 4891 TIP3 H2 HT 0.417 1.008 0 + 14714 WT1 4892 TIP3 OH2 OT -0.834 15.9994 0 + 14715 WT1 4892 TIP3 H1 HT 0.417 1.008 0 + 14716 WT1 4892 TIP3 H2 HT 0.417 1.008 0 + 14717 WT1 4893 TIP3 OH2 OT -0.834 15.9994 0 + 14718 WT1 4893 TIP3 H1 HT 0.417 1.008 0 + 14719 WT1 4893 TIP3 H2 HT 0.417 1.008 0 + 14720 WT1 4894 TIP3 OH2 OT -0.834 15.9994 0 + 14721 WT1 4894 TIP3 H1 HT 0.417 1.008 0 + 14722 WT1 4894 TIP3 H2 HT 0.417 1.008 0 + 14723 WT1 4895 TIP3 OH2 OT -0.834 15.9994 0 + 14724 WT1 4895 TIP3 H1 HT 0.417 1.008 0 + 14725 WT1 4895 TIP3 H2 HT 0.417 1.008 0 + 14726 WT1 4896 TIP3 OH2 OT -0.834 15.9994 0 + 14727 WT1 4896 TIP3 H1 HT 0.417 1.008 0 + 14728 WT1 4896 TIP3 H2 HT 0.417 1.008 0 + 14729 WT1 4897 TIP3 OH2 OT -0.834 15.9994 0 + 14730 WT1 4897 TIP3 H1 HT 0.417 1.008 0 + 14731 WT1 4897 TIP3 H2 HT 0.417 1.008 0 + 14732 WT1 4898 TIP3 OH2 OT -0.834 15.9994 0 + 14733 WT1 4898 TIP3 H1 HT 0.417 1.008 0 + 14734 WT1 4898 TIP3 H2 HT 0.417 1.008 0 + 14735 WT1 4899 TIP3 OH2 OT -0.834 15.9994 0 + 14736 WT1 4899 TIP3 H1 HT 0.417 1.008 0 + 14737 WT1 4899 TIP3 H2 HT 0.417 1.008 0 + 14738 WT1 4900 TIP3 OH2 OT -0.834 15.9994 0 + 14739 WT1 4900 TIP3 H1 HT 0.417 1.008 0 + 14740 WT1 4900 TIP3 H2 HT 0.417 1.008 0 + 14741 WT1 4901 TIP3 OH2 OT -0.834 15.9994 0 + 14742 WT1 4901 TIP3 H1 HT 0.417 1.008 0 + 14743 WT1 4901 TIP3 H2 HT 0.417 1.008 0 + 14744 WT1 4902 TIP3 OH2 OT -0.834 15.9994 0 + 14745 WT1 4902 TIP3 H1 HT 0.417 1.008 0 + 14746 WT1 4902 TIP3 H2 HT 0.417 1.008 0 + 14747 WT1 4903 TIP3 OH2 OT -0.834 15.9994 0 + 14748 WT1 4903 TIP3 H1 HT 0.417 1.008 0 + 14749 WT1 4903 TIP3 H2 HT 0.417 1.008 0 + 14750 WT1 4904 TIP3 OH2 OT -0.834 15.9994 0 + 14751 WT1 4904 TIP3 H1 HT 0.417 1.008 0 + 14752 WT1 4904 TIP3 H2 HT 0.417 1.008 0 + 14753 WT1 4905 TIP3 OH2 OT -0.834 15.9994 0 + 14754 WT1 4905 TIP3 H1 HT 0.417 1.008 0 + 14755 WT1 4905 TIP3 H2 HT 0.417 1.008 0 + 14756 WT1 4906 TIP3 OH2 OT -0.834 15.9994 0 + 14757 WT1 4906 TIP3 H1 HT 0.417 1.008 0 + 14758 WT1 4906 TIP3 H2 HT 0.417 1.008 0 + 14759 WT1 4907 TIP3 OH2 OT -0.834 15.9994 0 + 14760 WT1 4907 TIP3 H1 HT 0.417 1.008 0 + 14761 WT1 4907 TIP3 H2 HT 0.417 1.008 0 + 14762 WT1 4908 TIP3 OH2 OT -0.834 15.9994 0 + 14763 WT1 4908 TIP3 H1 HT 0.417 1.008 0 + 14764 WT1 4908 TIP3 H2 HT 0.417 1.008 0 + 14765 WT1 4909 TIP3 OH2 OT -0.834 15.9994 0 + 14766 WT1 4909 TIP3 H1 HT 0.417 1.008 0 + 14767 WT1 4909 TIP3 H2 HT 0.417 1.008 0 + 14768 WT1 4910 TIP3 OH2 OT -0.834 15.9994 0 + 14769 WT1 4910 TIP3 H1 HT 0.417 1.008 0 + 14770 WT1 4910 TIP3 H2 HT 0.417 1.008 0 + 14771 WT1 4911 TIP3 OH2 OT -0.834 15.9994 0 + 14772 WT1 4911 TIP3 H1 HT 0.417 1.008 0 + 14773 WT1 4911 TIP3 H2 HT 0.417 1.008 0 + 14774 WT1 4912 TIP3 OH2 OT -0.834 15.9994 0 + 14775 WT1 4912 TIP3 H1 HT 0.417 1.008 0 + 14776 WT1 4912 TIP3 H2 HT 0.417 1.008 0 + 14777 WT1 4913 TIP3 OH2 OT -0.834 15.9994 0 + 14778 WT1 4913 TIP3 H1 HT 0.417 1.008 0 + 14779 WT1 4913 TIP3 H2 HT 0.417 1.008 0 + 14780 WT1 4914 TIP3 OH2 OT -0.834 15.9994 0 + 14781 WT1 4914 TIP3 H1 HT 0.417 1.008 0 + 14782 WT1 4914 TIP3 H2 HT 0.417 1.008 0 + 14783 WT1 4915 TIP3 OH2 OT -0.834 15.9994 0 + 14784 WT1 4915 TIP3 H1 HT 0.417 1.008 0 + 14785 WT1 4915 TIP3 H2 HT 0.417 1.008 0 + 14786 WT1 4916 TIP3 OH2 OT -0.834 15.9994 0 + 14787 WT1 4916 TIP3 H1 HT 0.417 1.008 0 + 14788 WT1 4916 TIP3 H2 HT 0.417 1.008 0 + 14789 WT1 4917 TIP3 OH2 OT -0.834 15.9994 0 + 14790 WT1 4917 TIP3 H1 HT 0.417 1.008 0 + 14791 WT1 4917 TIP3 H2 HT 0.417 1.008 0 + 14792 WT1 4918 TIP3 OH2 OT -0.834 15.9994 0 + 14793 WT1 4918 TIP3 H1 HT 0.417 1.008 0 + 14794 WT1 4918 TIP3 H2 HT 0.417 1.008 0 + 14795 WT1 4919 TIP3 OH2 OT -0.834 15.9994 0 + 14796 WT1 4919 TIP3 H1 HT 0.417 1.008 0 + 14797 WT1 4919 TIP3 H2 HT 0.417 1.008 0 + 14798 WT1 4921 TIP3 OH2 OT -0.834 15.9994 0 + 14799 WT1 4921 TIP3 H1 HT 0.417 1.008 0 + 14800 WT1 4921 TIP3 H2 HT 0.417 1.008 0 + 14801 WT1 4922 TIP3 OH2 OT -0.834 15.9994 0 + 14802 WT1 4922 TIP3 H1 HT 0.417 1.008 0 + 14803 WT1 4922 TIP3 H2 HT 0.417 1.008 0 + 14804 WT1 4923 TIP3 OH2 OT -0.834 15.9994 0 + 14805 WT1 4923 TIP3 H1 HT 0.417 1.008 0 + 14806 WT1 4923 TIP3 H2 HT 0.417 1.008 0 + 14807 WT1 4924 TIP3 OH2 OT -0.834 15.9994 0 + 14808 WT1 4924 TIP3 H1 HT 0.417 1.008 0 + 14809 WT1 4924 TIP3 H2 HT 0.417 1.008 0 + 14810 WT1 4925 TIP3 OH2 OT -0.834 15.9994 0 + 14811 WT1 4925 TIP3 H1 HT 0.417 1.008 0 + 14812 WT1 4925 TIP3 H2 HT 0.417 1.008 0 + 14813 WT1 4926 TIP3 OH2 OT -0.834 15.9994 0 + 14814 WT1 4926 TIP3 H1 HT 0.417 1.008 0 + 14815 WT1 4926 TIP3 H2 HT 0.417 1.008 0 + 14816 WT1 4927 TIP3 OH2 OT -0.834 15.9994 0 + 14817 WT1 4927 TIP3 H1 HT 0.417 1.008 0 + 14818 WT1 4927 TIP3 H2 HT 0.417 1.008 0 + 14819 WT1 4928 TIP3 OH2 OT -0.834 15.9994 0 + 14820 WT1 4928 TIP3 H1 HT 0.417 1.008 0 + 14821 WT1 4928 TIP3 H2 HT 0.417 1.008 0 + 14822 WT1 4929 TIP3 OH2 OT -0.834 15.9994 0 + 14823 WT1 4929 TIP3 H1 HT 0.417 1.008 0 + 14824 WT1 4929 TIP3 H2 HT 0.417 1.008 0 + 14825 WT1 4930 TIP3 OH2 OT -0.834 15.9994 0 + 14826 WT1 4930 TIP3 H1 HT 0.417 1.008 0 + 14827 WT1 4930 TIP3 H2 HT 0.417 1.008 0 + 14828 WT1 4931 TIP3 OH2 OT -0.834 15.9994 0 + 14829 WT1 4931 TIP3 H1 HT 0.417 1.008 0 + 14830 WT1 4931 TIP3 H2 HT 0.417 1.008 0 + 14831 WT1 4932 TIP3 OH2 OT -0.834 15.9994 0 + 14832 WT1 4932 TIP3 H1 HT 0.417 1.008 0 + 14833 WT1 4932 TIP3 H2 HT 0.417 1.008 0 + 14834 WT1 4933 TIP3 OH2 OT -0.834 15.9994 0 + 14835 WT1 4933 TIP3 H1 HT 0.417 1.008 0 + 14836 WT1 4933 TIP3 H2 HT 0.417 1.008 0 + 14837 WT1 4934 TIP3 OH2 OT -0.834 15.9994 0 + 14838 WT1 4934 TIP3 H1 HT 0.417 1.008 0 + 14839 WT1 4934 TIP3 H2 HT 0.417 1.008 0 + 14840 WT1 4935 TIP3 OH2 OT -0.834 15.9994 0 + 14841 WT1 4935 TIP3 H1 HT 0.417 1.008 0 + 14842 WT1 4935 TIP3 H2 HT 0.417 1.008 0 + 14843 WT1 4936 TIP3 OH2 OT -0.834 15.9994 0 + 14844 WT1 4936 TIP3 H1 HT 0.417 1.008 0 + 14845 WT1 4936 TIP3 H2 HT 0.417 1.008 0 + 14846 WT1 4937 TIP3 OH2 OT -0.834 15.9994 0 + 14847 WT1 4937 TIP3 H1 HT 0.417 1.008 0 + 14848 WT1 4937 TIP3 H2 HT 0.417 1.008 0 + 14849 WT1 4938 TIP3 OH2 OT -0.834 15.9994 0 + 14850 WT1 4938 TIP3 H1 HT 0.417 1.008 0 + 14851 WT1 4938 TIP3 H2 HT 0.417 1.008 0 + 14852 WT1 4939 TIP3 OH2 OT -0.834 15.9994 0 + 14853 WT1 4939 TIP3 H1 HT 0.417 1.008 0 + 14854 WT1 4939 TIP3 H2 HT 0.417 1.008 0 + 14855 WT1 4940 TIP3 OH2 OT -0.834 15.9994 0 + 14856 WT1 4940 TIP3 H1 HT 0.417 1.008 0 + 14857 WT1 4940 TIP3 H2 HT 0.417 1.008 0 + 14858 WT1 4941 TIP3 OH2 OT -0.834 15.9994 0 + 14859 WT1 4941 TIP3 H1 HT 0.417 1.008 0 + 14860 WT1 4941 TIP3 H2 HT 0.417 1.008 0 + 14861 WT1 4942 TIP3 OH2 OT -0.834 15.9994 0 + 14862 WT1 4942 TIP3 H1 HT 0.417 1.008 0 + 14863 WT1 4942 TIP3 H2 HT 0.417 1.008 0 + 14864 WT1 4943 TIP3 OH2 OT -0.834 15.9994 0 + 14865 WT1 4943 TIP3 H1 HT 0.417 1.008 0 + 14866 WT1 4943 TIP3 H2 HT 0.417 1.008 0 + 14867 WT1 4944 TIP3 OH2 OT -0.834 15.9994 0 + 14868 WT1 4944 TIP3 H1 HT 0.417 1.008 0 + 14869 WT1 4944 TIP3 H2 HT 0.417 1.008 0 + 14870 WT1 4945 TIP3 OH2 OT -0.834 15.9994 0 + 14871 WT1 4945 TIP3 H1 HT 0.417 1.008 0 + 14872 WT1 4945 TIP3 H2 HT 0.417 1.008 0 + 14873 WT1 4946 TIP3 OH2 OT -0.834 15.9994 0 + 14874 WT1 4946 TIP3 H1 HT 0.417 1.008 0 + 14875 WT1 4946 TIP3 H2 HT 0.417 1.008 0 + 14876 WT1 4947 TIP3 OH2 OT -0.834 15.9994 0 + 14877 WT1 4947 TIP3 H1 HT 0.417 1.008 0 + 14878 WT1 4947 TIP3 H2 HT 0.417 1.008 0 + 14879 WT1 4948 TIP3 OH2 OT -0.834 15.9994 0 + 14880 WT1 4948 TIP3 H1 HT 0.417 1.008 0 + 14881 WT1 4948 TIP3 H2 HT 0.417 1.008 0 + 14882 WT1 4949 TIP3 OH2 OT -0.834 15.9994 0 + 14883 WT1 4949 TIP3 H1 HT 0.417 1.008 0 + 14884 WT1 4949 TIP3 H2 HT 0.417 1.008 0 + 14885 WT1 4950 TIP3 OH2 OT -0.834 15.9994 0 + 14886 WT1 4950 TIP3 H1 HT 0.417 1.008 0 + 14887 WT1 4950 TIP3 H2 HT 0.417 1.008 0 + 14888 WT1 4951 TIP3 OH2 OT -0.834 15.9994 0 + 14889 WT1 4951 TIP3 H1 HT 0.417 1.008 0 + 14890 WT1 4951 TIP3 H2 HT 0.417 1.008 0 + 14891 WT1 4952 TIP3 OH2 OT -0.834 15.9994 0 + 14892 WT1 4952 TIP3 H1 HT 0.417 1.008 0 + 14893 WT1 4952 TIP3 H2 HT 0.417 1.008 0 + 14894 WT1 4953 TIP3 OH2 OT -0.834 15.9994 0 + 14895 WT1 4953 TIP3 H1 HT 0.417 1.008 0 + 14896 WT1 4953 TIP3 H2 HT 0.417 1.008 0 + 14897 WT1 4954 TIP3 OH2 OT -0.834 15.9994 0 + 14898 WT1 4954 TIP3 H1 HT 0.417 1.008 0 + 14899 WT1 4954 TIP3 H2 HT 0.417 1.008 0 + 14900 WT1 4955 TIP3 OH2 OT -0.834 15.9994 0 + 14901 WT1 4955 TIP3 H1 HT 0.417 1.008 0 + 14902 WT1 4955 TIP3 H2 HT 0.417 1.008 0 + 14903 WT1 4956 TIP3 OH2 OT -0.834 15.9994 0 + 14904 WT1 4956 TIP3 H1 HT 0.417 1.008 0 + 14905 WT1 4956 TIP3 H2 HT 0.417 1.008 0 + 14906 WT1 4957 TIP3 OH2 OT -0.834 15.9994 0 + 14907 WT1 4957 TIP3 H1 HT 0.417 1.008 0 + 14908 WT1 4957 TIP3 H2 HT 0.417 1.008 0 + 14909 WT1 4958 TIP3 OH2 OT -0.834 15.9994 0 + 14910 WT1 4958 TIP3 H1 HT 0.417 1.008 0 + 14911 WT1 4958 TIP3 H2 HT 0.417 1.008 0 + 14912 WT1 4959 TIP3 OH2 OT -0.834 15.9994 0 + 14913 WT1 4959 TIP3 H1 HT 0.417 1.008 0 + 14914 WT1 4959 TIP3 H2 HT 0.417 1.008 0 + 14915 WT1 4960 TIP3 OH2 OT -0.834 15.9994 0 + 14916 WT1 4960 TIP3 H1 HT 0.417 1.008 0 + 14917 WT1 4960 TIP3 H2 HT 0.417 1.008 0 + 14918 WT1 4961 TIP3 OH2 OT -0.834 15.9994 0 + 14919 WT1 4961 TIP3 H1 HT 0.417 1.008 0 + 14920 WT1 4961 TIP3 H2 HT 0.417 1.008 0 + 14921 WT1 4962 TIP3 OH2 OT -0.834 15.9994 0 + 14922 WT1 4962 TIP3 H1 HT 0.417 1.008 0 + 14923 WT1 4962 TIP3 H2 HT 0.417 1.008 0 + 14924 WT1 4963 TIP3 OH2 OT -0.834 15.9994 0 + 14925 WT1 4963 TIP3 H1 HT 0.417 1.008 0 + 14926 WT1 4963 TIP3 H2 HT 0.417 1.008 0 + 14927 WT1 4964 TIP3 OH2 OT -0.834 15.9994 0 + 14928 WT1 4964 TIP3 H1 HT 0.417 1.008 0 + 14929 WT1 4964 TIP3 H2 HT 0.417 1.008 0 + 14930 WT1 4965 TIP3 OH2 OT -0.834 15.9994 0 + 14931 WT1 4965 TIP3 H1 HT 0.417 1.008 0 + 14932 WT1 4965 TIP3 H2 HT 0.417 1.008 0 + 14933 WT1 4966 TIP3 OH2 OT -0.834 15.9994 0 + 14934 WT1 4966 TIP3 H1 HT 0.417 1.008 0 + 14935 WT1 4966 TIP3 H2 HT 0.417 1.008 0 + 14936 WT1 4967 TIP3 OH2 OT -0.834 15.9994 0 + 14937 WT1 4967 TIP3 H1 HT 0.417 1.008 0 + 14938 WT1 4967 TIP3 H2 HT 0.417 1.008 0 + 14939 WT1 4968 TIP3 OH2 OT -0.834 15.9994 0 + 14940 WT1 4968 TIP3 H1 HT 0.417 1.008 0 + 14941 WT1 4968 TIP3 H2 HT 0.417 1.008 0 + 14942 WT1 4970 TIP3 OH2 OT -0.834 15.9994 0 + 14943 WT1 4970 TIP3 H1 HT 0.417 1.008 0 + 14944 WT1 4970 TIP3 H2 HT 0.417 1.008 0 + 14945 WT1 4971 TIP3 OH2 OT -0.834 15.9994 0 + 14946 WT1 4971 TIP3 H1 HT 0.417 1.008 0 + 14947 WT1 4971 TIP3 H2 HT 0.417 1.008 0 + 14948 WT1 4972 TIP3 OH2 OT -0.834 15.9994 0 + 14949 WT1 4972 TIP3 H1 HT 0.417 1.008 0 + 14950 WT1 4972 TIP3 H2 HT 0.417 1.008 0 + 14951 WT1 4973 TIP3 OH2 OT -0.834 15.9994 0 + 14952 WT1 4973 TIP3 H1 HT 0.417 1.008 0 + 14953 WT1 4973 TIP3 H2 HT 0.417 1.008 0 + 14954 WT1 4974 TIP3 OH2 OT -0.834 15.9994 0 + 14955 WT1 4974 TIP3 H1 HT 0.417 1.008 0 + 14956 WT1 4974 TIP3 H2 HT 0.417 1.008 0 + 14957 WT1 4975 TIP3 OH2 OT -0.834 15.9994 0 + 14958 WT1 4975 TIP3 H1 HT 0.417 1.008 0 + 14959 WT1 4975 TIP3 H2 HT 0.417 1.008 0 + 14960 WT1 4976 TIP3 OH2 OT -0.834 15.9994 0 + 14961 WT1 4976 TIP3 H1 HT 0.417 1.008 0 + 14962 WT1 4976 TIP3 H2 HT 0.417 1.008 0 + 14963 WT1 4977 TIP3 OH2 OT -0.834 15.9994 0 + 14964 WT1 4977 TIP3 H1 HT 0.417 1.008 0 + 14965 WT1 4977 TIP3 H2 HT 0.417 1.008 0 + 14966 WT1 4978 TIP3 OH2 OT -0.834 15.9994 0 + 14967 WT1 4978 TIP3 H1 HT 0.417 1.008 0 + 14968 WT1 4978 TIP3 H2 HT 0.417 1.008 0 + 14969 WT1 4979 TIP3 OH2 OT -0.834 15.9994 0 + 14970 WT1 4979 TIP3 H1 HT 0.417 1.008 0 + 14971 WT1 4979 TIP3 H2 HT 0.417 1.008 0 + 14972 WT1 4980 TIP3 OH2 OT -0.834 15.9994 0 + 14973 WT1 4980 TIP3 H1 HT 0.417 1.008 0 + 14974 WT1 4980 TIP3 H2 HT 0.417 1.008 0 + 14975 WT1 4981 TIP3 OH2 OT -0.834 15.9994 0 + 14976 WT1 4981 TIP3 H1 HT 0.417 1.008 0 + 14977 WT1 4981 TIP3 H2 HT 0.417 1.008 0 + 14978 WT1 4982 TIP3 OH2 OT -0.834 15.9994 0 + 14979 WT1 4982 TIP3 H1 HT 0.417 1.008 0 + 14980 WT1 4982 TIP3 H2 HT 0.417 1.008 0 + 14981 WT1 4983 TIP3 OH2 OT -0.834 15.9994 0 + 14982 WT1 4983 TIP3 H1 HT 0.417 1.008 0 + 14983 WT1 4983 TIP3 H2 HT 0.417 1.008 0 + 14984 WT1 4984 TIP3 OH2 OT -0.834 15.9994 0 + 14985 WT1 4984 TIP3 H1 HT 0.417 1.008 0 + 14986 WT1 4984 TIP3 H2 HT 0.417 1.008 0 + 14987 WT1 4985 TIP3 OH2 OT -0.834 15.9994 0 + 14988 WT1 4985 TIP3 H1 HT 0.417 1.008 0 + 14989 WT1 4985 TIP3 H2 HT 0.417 1.008 0 + 14990 WT1 4986 TIP3 OH2 OT -0.834 15.9994 0 + 14991 WT1 4986 TIP3 H1 HT 0.417 1.008 0 + 14992 WT1 4986 TIP3 H2 HT 0.417 1.008 0 + 14993 WT1 4987 TIP3 OH2 OT -0.834 15.9994 0 + 14994 WT1 4987 TIP3 H1 HT 0.417 1.008 0 + 14995 WT1 4987 TIP3 H2 HT 0.417 1.008 0 + 14996 WT1 4988 TIP3 OH2 OT -0.834 15.9994 0 + 14997 WT1 4988 TIP3 H1 HT 0.417 1.008 0 + 14998 WT1 4988 TIP3 H2 HT 0.417 1.008 0 + 14999 WT1 4990 TIP3 OH2 OT -0.834 15.9994 0 + 15000 WT1 4990 TIP3 H1 HT 0.417 1.008 0 + 15001 WT1 4990 TIP3 H2 HT 0.417 1.008 0 + 15002 WT1 4991 TIP3 OH2 OT -0.834 15.9994 0 + 15003 WT1 4991 TIP3 H1 HT 0.417 1.008 0 + 15004 WT1 4991 TIP3 H2 HT 0.417 1.008 0 + 15005 WT1 4992 TIP3 OH2 OT -0.834 15.9994 0 + 15006 WT1 4992 TIP3 H1 HT 0.417 1.008 0 + 15007 WT1 4992 TIP3 H2 HT 0.417 1.008 0 + 15008 WT1 4993 TIP3 OH2 OT -0.834 15.9994 0 + 15009 WT1 4993 TIP3 H1 HT 0.417 1.008 0 + 15010 WT1 4993 TIP3 H2 HT 0.417 1.008 0 + 15011 WT1 4994 TIP3 OH2 OT -0.834 15.9994 0 + 15012 WT1 4994 TIP3 H1 HT 0.417 1.008 0 + 15013 WT1 4994 TIP3 H2 HT 0.417 1.008 0 + 15014 WT1 4995 TIP3 OH2 OT -0.834 15.9994 0 + 15015 WT1 4995 TIP3 H1 HT 0.417 1.008 0 + 15016 WT1 4995 TIP3 H2 HT 0.417 1.008 0 + 15017 WT1 4996 TIP3 OH2 OT -0.834 15.9994 0 + 15018 WT1 4996 TIP3 H1 HT 0.417 1.008 0 + 15019 WT1 4996 TIP3 H2 HT 0.417 1.008 0 + 15020 WT1 4997 TIP3 OH2 OT -0.834 15.9994 0 + 15021 WT1 4997 TIP3 H1 HT 0.417 1.008 0 + 15022 WT1 4997 TIP3 H2 HT 0.417 1.008 0 + 15023 WT1 4998 TIP3 OH2 OT -0.834 15.9994 0 + 15024 WT1 4998 TIP3 H1 HT 0.417 1.008 0 + 15025 WT1 4998 TIP3 H2 HT 0.417 1.008 0 + 15026 WT1 4999 TIP3 OH2 OT -0.834 15.9994 0 + 15027 WT1 4999 TIP3 H1 HT 0.417 1.008 0 + 15028 WT1 4999 TIP3 H2 HT 0.417 1.008 0 + 15029 WT1 5000 TIP3 OH2 OT -0.834 15.9994 0 + 15030 WT1 5000 TIP3 H1 HT 0.417 1.008 0 + 15031 WT1 5000 TIP3 H2 HT 0.417 1.008 0 + 15032 WT1 5001 TIP3 OH2 OT -0.834 15.9994 0 + 15033 WT1 5001 TIP3 H1 HT 0.417 1.008 0 + 15034 WT1 5001 TIP3 H2 HT 0.417 1.008 0 + 15035 WT1 5002 TIP3 OH2 OT -0.834 15.9994 0 + 15036 WT1 5002 TIP3 H1 HT 0.417 1.008 0 + 15037 WT1 5002 TIP3 H2 HT 0.417 1.008 0 + 15038 WT1 5003 TIP3 OH2 OT -0.834 15.9994 0 + 15039 WT1 5003 TIP3 H1 HT 0.417 1.008 0 + 15040 WT1 5003 TIP3 H2 HT 0.417 1.008 0 + 15041 WT1 5004 TIP3 OH2 OT -0.834 15.9994 0 + 15042 WT1 5004 TIP3 H1 HT 0.417 1.008 0 + 15043 WT1 5004 TIP3 H2 HT 0.417 1.008 0 + 15044 WT1 5005 TIP3 OH2 OT -0.834 15.9994 0 + 15045 WT1 5005 TIP3 H1 HT 0.417 1.008 0 + 15046 WT1 5005 TIP3 H2 HT 0.417 1.008 0 + 15047 WT1 5006 TIP3 OH2 OT -0.834 15.9994 0 + 15048 WT1 5006 TIP3 H1 HT 0.417 1.008 0 + 15049 WT1 5006 TIP3 H2 HT 0.417 1.008 0 + 15050 WT1 5007 TIP3 OH2 OT -0.834 15.9994 0 + 15051 WT1 5007 TIP3 H1 HT 0.417 1.008 0 + 15052 WT1 5007 TIP3 H2 HT 0.417 1.008 0 + 15053 WT1 5008 TIP3 OH2 OT -0.834 15.9994 0 + 15054 WT1 5008 TIP3 H1 HT 0.417 1.008 0 + 15055 WT1 5008 TIP3 H2 HT 0.417 1.008 0 + 15056 WT1 5009 TIP3 OH2 OT -0.834 15.9994 0 + 15057 WT1 5009 TIP3 H1 HT 0.417 1.008 0 + 15058 WT1 5009 TIP3 H2 HT 0.417 1.008 0 + 15059 WT1 5010 TIP3 OH2 OT -0.834 15.9994 0 + 15060 WT1 5010 TIP3 H1 HT 0.417 1.008 0 + 15061 WT1 5010 TIP3 H2 HT 0.417 1.008 0 + 15062 WT1 5011 TIP3 OH2 OT -0.834 15.9994 0 + 15063 WT1 5011 TIP3 H1 HT 0.417 1.008 0 + 15064 WT1 5011 TIP3 H2 HT 0.417 1.008 0 + 15065 WT1 5012 TIP3 OH2 OT -0.834 15.9994 0 + 15066 WT1 5012 TIP3 H1 HT 0.417 1.008 0 + 15067 WT1 5012 TIP3 H2 HT 0.417 1.008 0 + 15068 WT1 5013 TIP3 OH2 OT -0.834 15.9994 0 + 15069 WT1 5013 TIP3 H1 HT 0.417 1.008 0 + 15070 WT1 5013 TIP3 H2 HT 0.417 1.008 0 + 15071 WT1 5014 TIP3 OH2 OT -0.834 15.9994 0 + 15072 WT1 5014 TIP3 H1 HT 0.417 1.008 0 + 15073 WT1 5014 TIP3 H2 HT 0.417 1.008 0 + 15074 WT1 5015 TIP3 OH2 OT -0.834 15.9994 0 + 15075 WT1 5015 TIP3 H1 HT 0.417 1.008 0 + 15076 WT1 5015 TIP3 H2 HT 0.417 1.008 0 + 15077 WT1 5016 TIP3 OH2 OT -0.834 15.9994 0 + 15078 WT1 5016 TIP3 H1 HT 0.417 1.008 0 + 15079 WT1 5016 TIP3 H2 HT 0.417 1.008 0 + 15080 WT1 5017 TIP3 OH2 OT -0.834 15.9994 0 + 15081 WT1 5017 TIP3 H1 HT 0.417 1.008 0 + 15082 WT1 5017 TIP3 H2 HT 0.417 1.008 0 + 15083 WT1 5018 TIP3 OH2 OT -0.834 15.9994 0 + 15084 WT1 5018 TIP3 H1 HT 0.417 1.008 0 + 15085 WT1 5018 TIP3 H2 HT 0.417 1.008 0 + 15086 WT1 5019 TIP3 OH2 OT -0.834 15.9994 0 + 15087 WT1 5019 TIP3 H1 HT 0.417 1.008 0 + 15088 WT1 5019 TIP3 H2 HT 0.417 1.008 0 + 15089 WT1 5020 TIP3 OH2 OT -0.834 15.9994 0 + 15090 WT1 5020 TIP3 H1 HT 0.417 1.008 0 + 15091 WT1 5020 TIP3 H2 HT 0.417 1.008 0 + 15092 WT1 5021 TIP3 OH2 OT -0.834 15.9994 0 + 15093 WT1 5021 TIP3 H1 HT 0.417 1.008 0 + 15094 WT1 5021 TIP3 H2 HT 0.417 1.008 0 + 15095 WT1 5022 TIP3 OH2 OT -0.834 15.9994 0 + 15096 WT1 5022 TIP3 H1 HT 0.417 1.008 0 + 15097 WT1 5022 TIP3 H2 HT 0.417 1.008 0 + 15098 WT1 5023 TIP3 OH2 OT -0.834 15.9994 0 + 15099 WT1 5023 TIP3 H1 HT 0.417 1.008 0 + 15100 WT1 5023 TIP3 H2 HT 0.417 1.008 0 + 15101 WT1 5025 TIP3 OH2 OT -0.834 15.9994 0 + 15102 WT1 5025 TIP3 H1 HT 0.417 1.008 0 + 15103 WT1 5025 TIP3 H2 HT 0.417 1.008 0 + 15104 WT1 5031 TIP3 OH2 OT -0.834 15.9994 0 + 15105 WT1 5031 TIP3 H1 HT 0.417 1.008 0 + 15106 WT1 5031 TIP3 H2 HT 0.417 1.008 0 + 15107 WT1 5033 TIP3 OH2 OT -0.834 15.9994 0 + 15108 WT1 5033 TIP3 H1 HT 0.417 1.008 0 + 15109 WT1 5033 TIP3 H2 HT 0.417 1.008 0 + 15110 WT1 5034 TIP3 OH2 OT -0.834 15.9994 0 + 15111 WT1 5034 TIP3 H1 HT 0.417 1.008 0 + 15112 WT1 5034 TIP3 H2 HT 0.417 1.008 0 + 15113 WT1 5035 TIP3 OH2 OT -0.834 15.9994 0 + 15114 WT1 5035 TIP3 H1 HT 0.417 1.008 0 + 15115 WT1 5035 TIP3 H2 HT 0.417 1.008 0 + 15116 WT1 5036 TIP3 OH2 OT -0.834 15.9994 0 + 15117 WT1 5036 TIP3 H1 HT 0.417 1.008 0 + 15118 WT1 5036 TIP3 H2 HT 0.417 1.008 0 + 15119 WT1 5037 TIP3 OH2 OT -0.834 15.9994 0 + 15120 WT1 5037 TIP3 H1 HT 0.417 1.008 0 + 15121 WT1 5037 TIP3 H2 HT 0.417 1.008 0 + 15122 WT1 5038 TIP3 OH2 OT -0.834 15.9994 0 + 15123 WT1 5038 TIP3 H1 HT 0.417 1.008 0 + 15124 WT1 5038 TIP3 H2 HT 0.417 1.008 0 + 15125 WT1 5039 TIP3 OH2 OT -0.834 15.9994 0 + 15126 WT1 5039 TIP3 H1 HT 0.417 1.008 0 + 15127 WT1 5039 TIP3 H2 HT 0.417 1.008 0 + 15128 WT1 5040 TIP3 OH2 OT -0.834 15.9994 0 + 15129 WT1 5040 TIP3 H1 HT 0.417 1.008 0 + 15130 WT1 5040 TIP3 H2 HT 0.417 1.008 0 + 15131 WT1 5041 TIP3 OH2 OT -0.834 15.9994 0 + 15132 WT1 5041 TIP3 H1 HT 0.417 1.008 0 + 15133 WT1 5041 TIP3 H2 HT 0.417 1.008 0 + 15134 WT1 5043 TIP3 OH2 OT -0.834 15.9994 0 + 15135 WT1 5043 TIP3 H1 HT 0.417 1.008 0 + 15136 WT1 5043 TIP3 H2 HT 0.417 1.008 0 + 15137 WT1 5044 TIP3 OH2 OT -0.834 15.9994 0 + 15138 WT1 5044 TIP3 H1 HT 0.417 1.008 0 + 15139 WT1 5044 TIP3 H2 HT 0.417 1.008 0 + 15140 WT1 5045 TIP3 OH2 OT -0.834 15.9994 0 + 15141 WT1 5045 TIP3 H1 HT 0.417 1.008 0 + 15142 WT1 5045 TIP3 H2 HT 0.417 1.008 0 + 15143 WT1 5046 TIP3 OH2 OT -0.834 15.9994 0 + 15144 WT1 5046 TIP3 H1 HT 0.417 1.008 0 + 15145 WT1 5046 TIP3 H2 HT 0.417 1.008 0 + 15146 WT1 5048 TIP3 OH2 OT -0.834 15.9994 0 + 15147 WT1 5048 TIP3 H1 HT 0.417 1.008 0 + 15148 WT1 5048 TIP3 H2 HT 0.417 1.008 0 + 15149 WT1 5049 TIP3 OH2 OT -0.834 15.9994 0 + 15150 WT1 5049 TIP3 H1 HT 0.417 1.008 0 + 15151 WT1 5049 TIP3 H2 HT 0.417 1.008 0 + 15152 WT1 5051 TIP3 OH2 OT -0.834 15.9994 0 + 15153 WT1 5051 TIP3 H1 HT 0.417 1.008 0 + 15154 WT1 5051 TIP3 H2 HT 0.417 1.008 0 + 15155 WT1 5052 TIP3 OH2 OT -0.834 15.9994 0 + 15156 WT1 5052 TIP3 H1 HT 0.417 1.008 0 + 15157 WT1 5052 TIP3 H2 HT 0.417 1.008 0 + 15158 WT1 5057 TIP3 OH2 OT -0.834 15.9994 0 + 15159 WT1 5057 TIP3 H1 HT 0.417 1.008 0 + 15160 WT1 5057 TIP3 H2 HT 0.417 1.008 0 + 15161 WT1 5058 TIP3 OH2 OT -0.834 15.9994 0 + 15162 WT1 5058 TIP3 H1 HT 0.417 1.008 0 + 15163 WT1 5058 TIP3 H2 HT 0.417 1.008 0 + 15164 WT1 5059 TIP3 OH2 OT -0.834 15.9994 0 + 15165 WT1 5059 TIP3 H1 HT 0.417 1.008 0 + 15166 WT1 5059 TIP3 H2 HT 0.417 1.008 0 + 15167 WT1 5060 TIP3 OH2 OT -0.834 15.9994 0 + 15168 WT1 5060 TIP3 H1 HT 0.417 1.008 0 + 15169 WT1 5060 TIP3 H2 HT 0.417 1.008 0 + 15170 WT1 5061 TIP3 OH2 OT -0.834 15.9994 0 + 15171 WT1 5061 TIP3 H1 HT 0.417 1.008 0 + 15172 WT1 5061 TIP3 H2 HT 0.417 1.008 0 + 15173 WT1 5062 TIP3 OH2 OT -0.834 15.9994 0 + 15174 WT1 5062 TIP3 H1 HT 0.417 1.008 0 + 15175 WT1 5062 TIP3 H2 HT 0.417 1.008 0 + 15176 WT1 5063 TIP3 OH2 OT -0.834 15.9994 0 + 15177 WT1 5063 TIP3 H1 HT 0.417 1.008 0 + 15178 WT1 5063 TIP3 H2 HT 0.417 1.008 0 + 15179 WT1 5064 TIP3 OH2 OT -0.834 15.9994 0 + 15180 WT1 5064 TIP3 H1 HT 0.417 1.008 0 + 15181 WT1 5064 TIP3 H2 HT 0.417 1.008 0 + 15182 WT1 5065 TIP3 OH2 OT -0.834 15.9994 0 + 15183 WT1 5065 TIP3 H1 HT 0.417 1.008 0 + 15184 WT1 5065 TIP3 H2 HT 0.417 1.008 0 + 15185 WT1 5066 TIP3 OH2 OT -0.834 15.9994 0 + 15186 WT1 5066 TIP3 H1 HT 0.417 1.008 0 + 15187 WT1 5066 TIP3 H2 HT 0.417 1.008 0 + 15188 WT1 5068 TIP3 OH2 OT -0.834 15.9994 0 + 15189 WT1 5068 TIP3 H1 HT 0.417 1.008 0 + 15190 WT1 5068 TIP3 H2 HT 0.417 1.008 0 + 15191 WT1 5069 TIP3 OH2 OT -0.834 15.9994 0 + 15192 WT1 5069 TIP3 H1 HT 0.417 1.008 0 + 15193 WT1 5069 TIP3 H2 HT 0.417 1.008 0 + 15194 WT1 5070 TIP3 OH2 OT -0.834 15.9994 0 + 15195 WT1 5070 TIP3 H1 HT 0.417 1.008 0 + 15196 WT1 5070 TIP3 H2 HT 0.417 1.008 0 + 15197 WT1 5071 TIP3 OH2 OT -0.834 15.9994 0 + 15198 WT1 5071 TIP3 H1 HT 0.417 1.008 0 + 15199 WT1 5071 TIP3 H2 HT 0.417 1.008 0 + 15200 WT1 5072 TIP3 OH2 OT -0.834 15.9994 0 + 15201 WT1 5072 TIP3 H1 HT 0.417 1.008 0 + 15202 WT1 5072 TIP3 H2 HT 0.417 1.008 0 + 15203 WT1 5074 TIP3 OH2 OT -0.834 15.9994 0 + 15204 WT1 5074 TIP3 H1 HT 0.417 1.008 0 + 15205 WT1 5074 TIP3 H2 HT 0.417 1.008 0 + 15206 WT1 5076 TIP3 OH2 OT -0.834 15.9994 0 + 15207 WT1 5076 TIP3 H1 HT 0.417 1.008 0 + 15208 WT1 5076 TIP3 H2 HT 0.417 1.008 0 + 15209 WT1 5077 TIP3 OH2 OT -0.834 15.9994 0 + 15210 WT1 5077 TIP3 H1 HT 0.417 1.008 0 + 15211 WT1 5077 TIP3 H2 HT 0.417 1.008 0 + 15212 WT1 5078 TIP3 OH2 OT -0.834 15.9994 0 + 15213 WT1 5078 TIP3 H1 HT 0.417 1.008 0 + 15214 WT1 5078 TIP3 H2 HT 0.417 1.008 0 + 15215 WT1 5079 TIP3 OH2 OT -0.834 15.9994 0 + 15216 WT1 5079 TIP3 H1 HT 0.417 1.008 0 + 15217 WT1 5079 TIP3 H2 HT 0.417 1.008 0 + 15218 WT1 5080 TIP3 OH2 OT -0.834 15.9994 0 + 15219 WT1 5080 TIP3 H1 HT 0.417 1.008 0 + 15220 WT1 5080 TIP3 H2 HT 0.417 1.008 0 + 15221 WT1 5081 TIP3 OH2 OT -0.834 15.9994 0 + 15222 WT1 5081 TIP3 H1 HT 0.417 1.008 0 + 15223 WT1 5081 TIP3 H2 HT 0.417 1.008 0 + 15224 WT1 5082 TIP3 OH2 OT -0.834 15.9994 0 + 15225 WT1 5082 TIP3 H1 HT 0.417 1.008 0 + 15226 WT1 5082 TIP3 H2 HT 0.417 1.008 0 + 15227 WT1 5083 TIP3 OH2 OT -0.834 15.9994 0 + 15228 WT1 5083 TIP3 H1 HT 0.417 1.008 0 + 15229 WT1 5083 TIP3 H2 HT 0.417 1.008 0 + 15230 WT1 5084 TIP3 OH2 OT -0.834 15.9994 0 + 15231 WT1 5084 TIP3 H1 HT 0.417 1.008 0 + 15232 WT1 5084 TIP3 H2 HT 0.417 1.008 0 + 15233 WT1 5085 TIP3 OH2 OT -0.834 15.9994 0 + 15234 WT1 5085 TIP3 H1 HT 0.417 1.008 0 + 15235 WT1 5085 TIP3 H2 HT 0.417 1.008 0 + 15236 WT1 5088 TIP3 OH2 OT -0.834 15.9994 0 + 15237 WT1 5088 TIP3 H1 HT 0.417 1.008 0 + 15238 WT1 5088 TIP3 H2 HT 0.417 1.008 0 + 15239 WT1 5090 TIP3 OH2 OT -0.834 15.9994 0 + 15240 WT1 5090 TIP3 H1 HT 0.417 1.008 0 + 15241 WT1 5090 TIP3 H2 HT 0.417 1.008 0 + 15242 WT1 5091 TIP3 OH2 OT -0.834 15.9994 0 + 15243 WT1 5091 TIP3 H1 HT 0.417 1.008 0 + 15244 WT1 5091 TIP3 H2 HT 0.417 1.008 0 + 15245 WT1 5094 TIP3 OH2 OT -0.834 15.9994 0 + 15246 WT1 5094 TIP3 H1 HT 0.417 1.008 0 + 15247 WT1 5094 TIP3 H2 HT 0.417 1.008 0 + 15248 WT1 5096 TIP3 OH2 OT -0.834 15.9994 0 + 15249 WT1 5096 TIP3 H1 HT 0.417 1.008 0 + 15250 WT1 5096 TIP3 H2 HT 0.417 1.008 0 + 15251 WT1 5097 TIP3 OH2 OT -0.834 15.9994 0 + 15252 WT1 5097 TIP3 H1 HT 0.417 1.008 0 + 15253 WT1 5097 TIP3 H2 HT 0.417 1.008 0 + 15254 WT1 5098 TIP3 OH2 OT -0.834 15.9994 0 + 15255 WT1 5098 TIP3 H1 HT 0.417 1.008 0 + 15256 WT1 5098 TIP3 H2 HT 0.417 1.008 0 + 15257 WT1 5100 TIP3 OH2 OT -0.834 15.9994 0 + 15258 WT1 5100 TIP3 H1 HT 0.417 1.008 0 + 15259 WT1 5100 TIP3 H2 HT 0.417 1.008 0 + 15260 WT1 5101 TIP3 OH2 OT -0.834 15.9994 0 + 15261 WT1 5101 TIP3 H1 HT 0.417 1.008 0 + 15262 WT1 5101 TIP3 H2 HT 0.417 1.008 0 + 15263 WT1 5102 TIP3 OH2 OT -0.834 15.9994 0 + 15264 WT1 5102 TIP3 H1 HT 0.417 1.008 0 + 15265 WT1 5102 TIP3 H2 HT 0.417 1.008 0 + 15266 WT1 5103 TIP3 OH2 OT -0.834 15.9994 0 + 15267 WT1 5103 TIP3 H1 HT 0.417 1.008 0 + 15268 WT1 5103 TIP3 H2 HT 0.417 1.008 0 + 15269 WT1 5104 TIP3 OH2 OT -0.834 15.9994 0 + 15270 WT1 5104 TIP3 H1 HT 0.417 1.008 0 + 15271 WT1 5104 TIP3 H2 HT 0.417 1.008 0 + 15272 WT1 5105 TIP3 OH2 OT -0.834 15.9994 0 + 15273 WT1 5105 TIP3 H1 HT 0.417 1.008 0 + 15274 WT1 5105 TIP3 H2 HT 0.417 1.008 0 + 15275 WT1 5106 TIP3 OH2 OT -0.834 15.9994 0 + 15276 WT1 5106 TIP3 H1 HT 0.417 1.008 0 + 15277 WT1 5106 TIP3 H2 HT 0.417 1.008 0 + 15278 WT1 5107 TIP3 OH2 OT -0.834 15.9994 0 + 15279 WT1 5107 TIP3 H1 HT 0.417 1.008 0 + 15280 WT1 5107 TIP3 H2 HT 0.417 1.008 0 + 15281 WT1 5108 TIP3 OH2 OT -0.834 15.9994 0 + 15282 WT1 5108 TIP3 H1 HT 0.417 1.008 0 + 15283 WT1 5108 TIP3 H2 HT 0.417 1.008 0 + 15284 WT1 5109 TIP3 OH2 OT -0.834 15.9994 0 + 15285 WT1 5109 TIP3 H1 HT 0.417 1.008 0 + 15286 WT1 5109 TIP3 H2 HT 0.417 1.008 0 + 15287 WT1 5110 TIP3 OH2 OT -0.834 15.9994 0 + 15288 WT1 5110 TIP3 H1 HT 0.417 1.008 0 + 15289 WT1 5110 TIP3 H2 HT 0.417 1.008 0 + 15290 WT1 5111 TIP3 OH2 OT -0.834 15.9994 0 + 15291 WT1 5111 TIP3 H1 HT 0.417 1.008 0 + 15292 WT1 5111 TIP3 H2 HT 0.417 1.008 0 + 15293 WT1 5113 TIP3 OH2 OT -0.834 15.9994 0 + 15294 WT1 5113 TIP3 H1 HT 0.417 1.008 0 + 15295 WT1 5113 TIP3 H2 HT 0.417 1.008 0 + 15296 WT1 5114 TIP3 OH2 OT -0.834 15.9994 0 + 15297 WT1 5114 TIP3 H1 HT 0.417 1.008 0 + 15298 WT1 5114 TIP3 H2 HT 0.417 1.008 0 + 15299 WT1 5115 TIP3 OH2 OT -0.834 15.9994 0 + 15300 WT1 5115 TIP3 H1 HT 0.417 1.008 0 + 15301 WT1 5115 TIP3 H2 HT 0.417 1.008 0 + 15302 WT1 5122 TIP3 OH2 OT -0.834 15.9994 0 + 15303 WT1 5122 TIP3 H1 HT 0.417 1.008 0 + 15304 WT1 5122 TIP3 H2 HT 0.417 1.008 0 + 15305 WT1 5123 TIP3 OH2 OT -0.834 15.9994 0 + 15306 WT1 5123 TIP3 H1 HT 0.417 1.008 0 + 15307 WT1 5123 TIP3 H2 HT 0.417 1.008 0 + 15308 WT1 5124 TIP3 OH2 OT -0.834 15.9994 0 + 15309 WT1 5124 TIP3 H1 HT 0.417 1.008 0 + 15310 WT1 5124 TIP3 H2 HT 0.417 1.008 0 + 15311 WT1 5126 TIP3 OH2 OT -0.834 15.9994 0 + 15312 WT1 5126 TIP3 H1 HT 0.417 1.008 0 + 15313 WT1 5126 TIP3 H2 HT 0.417 1.008 0 + 15314 WT1 5127 TIP3 OH2 OT -0.834 15.9994 0 + 15315 WT1 5127 TIP3 H1 HT 0.417 1.008 0 + 15316 WT1 5127 TIP3 H2 HT 0.417 1.008 0 + 15317 WT1 5128 TIP3 OH2 OT -0.834 15.9994 0 + 15318 WT1 5128 TIP3 H1 HT 0.417 1.008 0 + 15319 WT1 5128 TIP3 H2 HT 0.417 1.008 0 + 15320 WT1 5129 TIP3 OH2 OT -0.834 15.9994 0 + 15321 WT1 5129 TIP3 H1 HT 0.417 1.008 0 + 15322 WT1 5129 TIP3 H2 HT 0.417 1.008 0 + 15323 WT1 5130 TIP3 OH2 OT -0.834 15.9994 0 + 15324 WT1 5130 TIP3 H1 HT 0.417 1.008 0 + 15325 WT1 5130 TIP3 H2 HT 0.417 1.008 0 + 15326 WT1 5131 TIP3 OH2 OT -0.834 15.9994 0 + 15327 WT1 5131 TIP3 H1 HT 0.417 1.008 0 + 15328 WT1 5131 TIP3 H2 HT 0.417 1.008 0 + 15329 WT1 5132 TIP3 OH2 OT -0.834 15.9994 0 + 15330 WT1 5132 TIP3 H1 HT 0.417 1.008 0 + 15331 WT1 5132 TIP3 H2 HT 0.417 1.008 0 + 15332 WT1 5133 TIP3 OH2 OT -0.834 15.9994 0 + 15333 WT1 5133 TIP3 H1 HT 0.417 1.008 0 + 15334 WT1 5133 TIP3 H2 HT 0.417 1.008 0 + 15335 WT1 5134 TIP3 OH2 OT -0.834 15.9994 0 + 15336 WT1 5134 TIP3 H1 HT 0.417 1.008 0 + 15337 WT1 5134 TIP3 H2 HT 0.417 1.008 0 + 15338 WT1 5136 TIP3 OH2 OT -0.834 15.9994 0 + 15339 WT1 5136 TIP3 H1 HT 0.417 1.008 0 + 15340 WT1 5136 TIP3 H2 HT 0.417 1.008 0 + 15341 WT1 5138 TIP3 OH2 OT -0.834 15.9994 0 + 15342 WT1 5138 TIP3 H1 HT 0.417 1.008 0 + 15343 WT1 5138 TIP3 H2 HT 0.417 1.008 0 + 15344 WT1 5139 TIP3 OH2 OT -0.834 15.9994 0 + 15345 WT1 5139 TIP3 H1 HT 0.417 1.008 0 + 15346 WT1 5139 TIP3 H2 HT 0.417 1.008 0 + 15347 WT1 5141 TIP3 OH2 OT -0.834 15.9994 0 + 15348 WT1 5141 TIP3 H1 HT 0.417 1.008 0 + 15349 WT1 5141 TIP3 H2 HT 0.417 1.008 0 + 15350 WT1 5142 TIP3 OH2 OT -0.834 15.9994 0 + 15351 WT1 5142 TIP3 H1 HT 0.417 1.008 0 + 15352 WT1 5142 TIP3 H2 HT 0.417 1.008 0 + 15353 WT1 5143 TIP3 OH2 OT -0.834 15.9994 0 + 15354 WT1 5143 TIP3 H1 HT 0.417 1.008 0 + 15355 WT1 5143 TIP3 H2 HT 0.417 1.008 0 + 15356 WT1 5144 TIP3 OH2 OT -0.834 15.9994 0 + 15357 WT1 5144 TIP3 H1 HT 0.417 1.008 0 + 15358 WT1 5144 TIP3 H2 HT 0.417 1.008 0 + 15359 WT1 5145 TIP3 OH2 OT -0.834 15.9994 0 + 15360 WT1 5145 TIP3 H1 HT 0.417 1.008 0 + 15361 WT1 5145 TIP3 H2 HT 0.417 1.008 0 + 15362 WT1 5146 TIP3 OH2 OT -0.834 15.9994 0 + 15363 WT1 5146 TIP3 H1 HT 0.417 1.008 0 + 15364 WT1 5146 TIP3 H2 HT 0.417 1.008 0 + 15365 WT1 5147 TIP3 OH2 OT -0.834 15.9994 0 + 15366 WT1 5147 TIP3 H1 HT 0.417 1.008 0 + 15367 WT1 5147 TIP3 H2 HT 0.417 1.008 0 + 15368 WT1 5148 TIP3 OH2 OT -0.834 15.9994 0 + 15369 WT1 5148 TIP3 H1 HT 0.417 1.008 0 + 15370 WT1 5148 TIP3 H2 HT 0.417 1.008 0 + 15371 WT1 5149 TIP3 OH2 OT -0.834 15.9994 0 + 15372 WT1 5149 TIP3 H1 HT 0.417 1.008 0 + 15373 WT1 5149 TIP3 H2 HT 0.417 1.008 0 + 15374 WT1 5150 TIP3 OH2 OT -0.834 15.9994 0 + 15375 WT1 5150 TIP3 H1 HT 0.417 1.008 0 + 15376 WT1 5150 TIP3 H2 HT 0.417 1.008 0 + 15377 WT1 5151 TIP3 OH2 OT -0.834 15.9994 0 + 15378 WT1 5151 TIP3 H1 HT 0.417 1.008 0 + 15379 WT1 5151 TIP3 H2 HT 0.417 1.008 0 + 15380 WT1 5152 TIP3 OH2 OT -0.834 15.9994 0 + 15381 WT1 5152 TIP3 H1 HT 0.417 1.008 0 + 15382 WT1 5152 TIP3 H2 HT 0.417 1.008 0 + 15383 WT1 5154 TIP3 OH2 OT -0.834 15.9994 0 + 15384 WT1 5154 TIP3 H1 HT 0.417 1.008 0 + 15385 WT1 5154 TIP3 H2 HT 0.417 1.008 0 + 15386 WT1 5155 TIP3 OH2 OT -0.834 15.9994 0 + 15387 WT1 5155 TIP3 H1 HT 0.417 1.008 0 + 15388 WT1 5155 TIP3 H2 HT 0.417 1.008 0 + 15389 WT1 5156 TIP3 OH2 OT -0.834 15.9994 0 + 15390 WT1 5156 TIP3 H1 HT 0.417 1.008 0 + 15391 WT1 5156 TIP3 H2 HT 0.417 1.008 0 + 15392 WT1 5159 TIP3 OH2 OT -0.834 15.9994 0 + 15393 WT1 5159 TIP3 H1 HT 0.417 1.008 0 + 15394 WT1 5159 TIP3 H2 HT 0.417 1.008 0 + 15395 WT1 5160 TIP3 OH2 OT -0.834 15.9994 0 + 15396 WT1 5160 TIP3 H1 HT 0.417 1.008 0 + 15397 WT1 5160 TIP3 H2 HT 0.417 1.008 0 + 15398 WT1 5162 TIP3 OH2 OT -0.834 15.9994 0 + 15399 WT1 5162 TIP3 H1 HT 0.417 1.008 0 + 15400 WT1 5162 TIP3 H2 HT 0.417 1.008 0 + 15401 WT1 5163 TIP3 OH2 OT -0.834 15.9994 0 + 15402 WT1 5163 TIP3 H1 HT 0.417 1.008 0 + 15403 WT1 5163 TIP3 H2 HT 0.417 1.008 0 + 15404 WT1 5164 TIP3 OH2 OT -0.834 15.9994 0 + 15405 WT1 5164 TIP3 H1 HT 0.417 1.008 0 + 15406 WT1 5164 TIP3 H2 HT 0.417 1.008 0 + 15407 WT1 5165 TIP3 OH2 OT -0.834 15.9994 0 + 15408 WT1 5165 TIP3 H1 HT 0.417 1.008 0 + 15409 WT1 5165 TIP3 H2 HT 0.417 1.008 0 + 15410 WT1 5166 TIP3 OH2 OT -0.834 15.9994 0 + 15411 WT1 5166 TIP3 H1 HT 0.417 1.008 0 + 15412 WT1 5166 TIP3 H2 HT 0.417 1.008 0 + 15413 WT1 5167 TIP3 OH2 OT -0.834 15.9994 0 + 15414 WT1 5167 TIP3 H1 HT 0.417 1.008 0 + 15415 WT1 5167 TIP3 H2 HT 0.417 1.008 0 + 15416 WT1 5168 TIP3 OH2 OT -0.834 15.9994 0 + 15417 WT1 5168 TIP3 H1 HT 0.417 1.008 0 + 15418 WT1 5168 TIP3 H2 HT 0.417 1.008 0 + 15419 WT1 5169 TIP3 OH2 OT -0.834 15.9994 0 + 15420 WT1 5169 TIP3 H1 HT 0.417 1.008 0 + 15421 WT1 5169 TIP3 H2 HT 0.417 1.008 0 + 15422 WT1 5170 TIP3 OH2 OT -0.834 15.9994 0 + 15423 WT1 5170 TIP3 H1 HT 0.417 1.008 0 + 15424 WT1 5170 TIP3 H2 HT 0.417 1.008 0 + 15425 WT1 5171 TIP3 OH2 OT -0.834 15.9994 0 + 15426 WT1 5171 TIP3 H1 HT 0.417 1.008 0 + 15427 WT1 5171 TIP3 H2 HT 0.417 1.008 0 + 15428 WT1 5172 TIP3 OH2 OT -0.834 15.9994 0 + 15429 WT1 5172 TIP3 H1 HT 0.417 1.008 0 + 15430 WT1 5172 TIP3 H2 HT 0.417 1.008 0 + 15431 WT1 5173 TIP3 OH2 OT -0.834 15.9994 0 + 15432 WT1 5173 TIP3 H1 HT 0.417 1.008 0 + 15433 WT1 5173 TIP3 H2 HT 0.417 1.008 0 + 15434 WT1 5174 TIP3 OH2 OT -0.834 15.9994 0 + 15435 WT1 5174 TIP3 H1 HT 0.417 1.008 0 + 15436 WT1 5174 TIP3 H2 HT 0.417 1.008 0 + 15437 WT1 5175 TIP3 OH2 OT -0.834 15.9994 0 + 15438 WT1 5175 TIP3 H1 HT 0.417 1.008 0 + 15439 WT1 5175 TIP3 H2 HT 0.417 1.008 0 + 15440 WT1 5178 TIP3 OH2 OT -0.834 15.9994 0 + 15441 WT1 5178 TIP3 H1 HT 0.417 1.008 0 + 15442 WT1 5178 TIP3 H2 HT 0.417 1.008 0 + 15443 WT1 5179 TIP3 OH2 OT -0.834 15.9994 0 + 15444 WT1 5179 TIP3 H1 HT 0.417 1.008 0 + 15445 WT1 5179 TIP3 H2 HT 0.417 1.008 0 + 15446 WT1 5180 TIP3 OH2 OT -0.834 15.9994 0 + 15447 WT1 5180 TIP3 H1 HT 0.417 1.008 0 + 15448 WT1 5180 TIP3 H2 HT 0.417 1.008 0 + 15449 WT1 5181 TIP3 OH2 OT -0.834 15.9994 0 + 15450 WT1 5181 TIP3 H1 HT 0.417 1.008 0 + 15451 WT1 5181 TIP3 H2 HT 0.417 1.008 0 + 15452 WT1 5182 TIP3 OH2 OT -0.834 15.9994 0 + 15453 WT1 5182 TIP3 H1 HT 0.417 1.008 0 + 15454 WT1 5182 TIP3 H2 HT 0.417 1.008 0 + 15455 WT1 5183 TIP3 OH2 OT -0.834 15.9994 0 + 15456 WT1 5183 TIP3 H1 HT 0.417 1.008 0 + 15457 WT1 5183 TIP3 H2 HT 0.417 1.008 0 + 15458 WT1 5184 TIP3 OH2 OT -0.834 15.9994 0 + 15459 WT1 5184 TIP3 H1 HT 0.417 1.008 0 + 15460 WT1 5184 TIP3 H2 HT 0.417 1.008 0 + 15461 WT1 5185 TIP3 OH2 OT -0.834 15.9994 0 + 15462 WT1 5185 TIP3 H1 HT 0.417 1.008 0 + 15463 WT1 5185 TIP3 H2 HT 0.417 1.008 0 + 15464 WT1 5186 TIP3 OH2 OT -0.834 15.9994 0 + 15465 WT1 5186 TIP3 H1 HT 0.417 1.008 0 + 15466 WT1 5186 TIP3 H2 HT 0.417 1.008 0 + 15467 WT1 5187 TIP3 OH2 OT -0.834 15.9994 0 + 15468 WT1 5187 TIP3 H1 HT 0.417 1.008 0 + 15469 WT1 5187 TIP3 H2 HT 0.417 1.008 0 + 15470 WT1 5188 TIP3 OH2 OT -0.834 15.9994 0 + 15471 WT1 5188 TIP3 H1 HT 0.417 1.008 0 + 15472 WT1 5188 TIP3 H2 HT 0.417 1.008 0 + 15473 WT1 5189 TIP3 OH2 OT -0.834 15.9994 0 + 15474 WT1 5189 TIP3 H1 HT 0.417 1.008 0 + 15475 WT1 5189 TIP3 H2 HT 0.417 1.008 0 + 15476 WT1 5190 TIP3 OH2 OT -0.834 15.9994 0 + 15477 WT1 5190 TIP3 H1 HT 0.417 1.008 0 + 15478 WT1 5190 TIP3 H2 HT 0.417 1.008 0 + 15479 WT1 5192 TIP3 OH2 OT -0.834 15.9994 0 + 15480 WT1 5192 TIP3 H1 HT 0.417 1.008 0 + 15481 WT1 5192 TIP3 H2 HT 0.417 1.008 0 + 15482 WT1 5193 TIP3 OH2 OT -0.834 15.9994 0 + 15483 WT1 5193 TIP3 H1 HT 0.417 1.008 0 + 15484 WT1 5193 TIP3 H2 HT 0.417 1.008 0 + 15485 WT1 5194 TIP3 OH2 OT -0.834 15.9994 0 + 15486 WT1 5194 TIP3 H1 HT 0.417 1.008 0 + 15487 WT1 5194 TIP3 H2 HT 0.417 1.008 0 + 15488 WT1 5195 TIP3 OH2 OT -0.834 15.9994 0 + 15489 WT1 5195 TIP3 H1 HT 0.417 1.008 0 + 15490 WT1 5195 TIP3 H2 HT 0.417 1.008 0 + 15491 WT1 5197 TIP3 OH2 OT -0.834 15.9994 0 + 15492 WT1 5197 TIP3 H1 HT 0.417 1.008 0 + 15493 WT1 5197 TIP3 H2 HT 0.417 1.008 0 + 15494 WT1 5198 TIP3 OH2 OT -0.834 15.9994 0 + 15495 WT1 5198 TIP3 H1 HT 0.417 1.008 0 + 15496 WT1 5198 TIP3 H2 HT 0.417 1.008 0 + 15497 WT1 5199 TIP3 OH2 OT -0.834 15.9994 0 + 15498 WT1 5199 TIP3 H1 HT 0.417 1.008 0 + 15499 WT1 5199 TIP3 H2 HT 0.417 1.008 0 + 15500 WT1 5200 TIP3 OH2 OT -0.834 15.9994 0 + 15501 WT1 5200 TIP3 H1 HT 0.417 1.008 0 + 15502 WT1 5200 TIP3 H2 HT 0.417 1.008 0 + 15503 WT1 5201 TIP3 OH2 OT -0.834 15.9994 0 + 15504 WT1 5201 TIP3 H1 HT 0.417 1.008 0 + 15505 WT1 5201 TIP3 H2 HT 0.417 1.008 0 + 15506 WT1 5202 TIP3 OH2 OT -0.834 15.9994 0 + 15507 WT1 5202 TIP3 H1 HT 0.417 1.008 0 + 15508 WT1 5202 TIP3 H2 HT 0.417 1.008 0 + 15509 WT1 5203 TIP3 OH2 OT -0.834 15.9994 0 + 15510 WT1 5203 TIP3 H1 HT 0.417 1.008 0 + 15511 WT1 5203 TIP3 H2 HT 0.417 1.008 0 + 15512 WT1 5204 TIP3 OH2 OT -0.834 15.9994 0 + 15513 WT1 5204 TIP3 H1 HT 0.417 1.008 0 + 15514 WT1 5204 TIP3 H2 HT 0.417 1.008 0 + 15515 WT1 5205 TIP3 OH2 OT -0.834 15.9994 0 + 15516 WT1 5205 TIP3 H1 HT 0.417 1.008 0 + 15517 WT1 5205 TIP3 H2 HT 0.417 1.008 0 + 15518 WT1 5206 TIP3 OH2 OT -0.834 15.9994 0 + 15519 WT1 5206 TIP3 H1 HT 0.417 1.008 0 + 15520 WT1 5206 TIP3 H2 HT 0.417 1.008 0 + 15521 WT1 5207 TIP3 OH2 OT -0.834 15.9994 0 + 15522 WT1 5207 TIP3 H1 HT 0.417 1.008 0 + 15523 WT1 5207 TIP3 H2 HT 0.417 1.008 0 + 15524 WT1 5208 TIP3 OH2 OT -0.834 15.9994 0 + 15525 WT1 5208 TIP3 H1 HT 0.417 1.008 0 + 15526 WT1 5208 TIP3 H2 HT 0.417 1.008 0 + 15527 WT1 5209 TIP3 OH2 OT -0.834 15.9994 0 + 15528 WT1 5209 TIP3 H1 HT 0.417 1.008 0 + 15529 WT1 5209 TIP3 H2 HT 0.417 1.008 0 + 15530 WT1 5210 TIP3 OH2 OT -0.834 15.9994 0 + 15531 WT1 5210 TIP3 H1 HT 0.417 1.008 0 + 15532 WT1 5210 TIP3 H2 HT 0.417 1.008 0 + 15533 WT1 5211 TIP3 OH2 OT -0.834 15.9994 0 + 15534 WT1 5211 TIP3 H1 HT 0.417 1.008 0 + 15535 WT1 5211 TIP3 H2 HT 0.417 1.008 0 + 15536 WT1 5212 TIP3 OH2 OT -0.834 15.9994 0 + 15537 WT1 5212 TIP3 H1 HT 0.417 1.008 0 + 15538 WT1 5212 TIP3 H2 HT 0.417 1.008 0 + 15539 WT1 5213 TIP3 OH2 OT -0.834 15.9994 0 + 15540 WT1 5213 TIP3 H1 HT 0.417 1.008 0 + 15541 WT1 5213 TIP3 H2 HT 0.417 1.008 0 + 15542 WT1 5214 TIP3 OH2 OT -0.834 15.9994 0 + 15543 WT1 5214 TIP3 H1 HT 0.417 1.008 0 + 15544 WT1 5214 TIP3 H2 HT 0.417 1.008 0 + 15545 WT1 5215 TIP3 OH2 OT -0.834 15.9994 0 + 15546 WT1 5215 TIP3 H1 HT 0.417 1.008 0 + 15547 WT1 5215 TIP3 H2 HT 0.417 1.008 0 + 15548 WT1 5216 TIP3 OH2 OT -0.834 15.9994 0 + 15549 WT1 5216 TIP3 H1 HT 0.417 1.008 0 + 15550 WT1 5216 TIP3 H2 HT 0.417 1.008 0 + 15551 WT1 5217 TIP3 OH2 OT -0.834 15.9994 0 + 15552 WT1 5217 TIP3 H1 HT 0.417 1.008 0 + 15553 WT1 5217 TIP3 H2 HT 0.417 1.008 0 + 15554 WT1 5219 TIP3 OH2 OT -0.834 15.9994 0 + 15555 WT1 5219 TIP3 H1 HT 0.417 1.008 0 + 15556 WT1 5219 TIP3 H2 HT 0.417 1.008 0 + 15557 WT1 5220 TIP3 OH2 OT -0.834 15.9994 0 + 15558 WT1 5220 TIP3 H1 HT 0.417 1.008 0 + 15559 WT1 5220 TIP3 H2 HT 0.417 1.008 0 + 15560 WT1 5222 TIP3 OH2 OT -0.834 15.9994 0 + 15561 WT1 5222 TIP3 H1 HT 0.417 1.008 0 + 15562 WT1 5222 TIP3 H2 HT 0.417 1.008 0 + 15563 WT1 5223 TIP3 OH2 OT -0.834 15.9994 0 + 15564 WT1 5223 TIP3 H1 HT 0.417 1.008 0 + 15565 WT1 5223 TIP3 H2 HT 0.417 1.008 0 + 15566 WT1 5224 TIP3 OH2 OT -0.834 15.9994 0 + 15567 WT1 5224 TIP3 H1 HT 0.417 1.008 0 + 15568 WT1 5224 TIP3 H2 HT 0.417 1.008 0 + 15569 WT1 5225 TIP3 OH2 OT -0.834 15.9994 0 + 15570 WT1 5225 TIP3 H1 HT 0.417 1.008 0 + 15571 WT1 5225 TIP3 H2 HT 0.417 1.008 0 + 15572 WT1 5226 TIP3 OH2 OT -0.834 15.9994 0 + 15573 WT1 5226 TIP3 H1 HT 0.417 1.008 0 + 15574 WT1 5226 TIP3 H2 HT 0.417 1.008 0 + 15575 WT1 5227 TIP3 OH2 OT -0.834 15.9994 0 + 15576 WT1 5227 TIP3 H1 HT 0.417 1.008 0 + 15577 WT1 5227 TIP3 H2 HT 0.417 1.008 0 + 15578 WT1 5228 TIP3 OH2 OT -0.834 15.9994 0 + 15579 WT1 5228 TIP3 H1 HT 0.417 1.008 0 + 15580 WT1 5228 TIP3 H2 HT 0.417 1.008 0 + 15581 WT1 5229 TIP3 OH2 OT -0.834 15.9994 0 + 15582 WT1 5229 TIP3 H1 HT 0.417 1.008 0 + 15583 WT1 5229 TIP3 H2 HT 0.417 1.008 0 + 15584 WT1 5230 TIP3 OH2 OT -0.834 15.9994 0 + 15585 WT1 5230 TIP3 H1 HT 0.417 1.008 0 + 15586 WT1 5230 TIP3 H2 HT 0.417 1.008 0 + 15587 WT1 5231 TIP3 OH2 OT -0.834 15.9994 0 + 15588 WT1 5231 TIP3 H1 HT 0.417 1.008 0 + 15589 WT1 5231 TIP3 H2 HT 0.417 1.008 0 + 15590 WT1 5232 TIP3 OH2 OT -0.834 15.9994 0 + 15591 WT1 5232 TIP3 H1 HT 0.417 1.008 0 + 15592 WT1 5232 TIP3 H2 HT 0.417 1.008 0 + 15593 WT1 5233 TIP3 OH2 OT -0.834 15.9994 0 + 15594 WT1 5233 TIP3 H1 HT 0.417 1.008 0 + 15595 WT1 5233 TIP3 H2 HT 0.417 1.008 0 + 15596 WT1 5234 TIP3 OH2 OT -0.834 15.9994 0 + 15597 WT1 5234 TIP3 H1 HT 0.417 1.008 0 + 15598 WT1 5234 TIP3 H2 HT 0.417 1.008 0 + 15599 WT1 5235 TIP3 OH2 OT -0.834 15.9994 0 + 15600 WT1 5235 TIP3 H1 HT 0.417 1.008 0 + 15601 WT1 5235 TIP3 H2 HT 0.417 1.008 0 + 15602 WT1 5236 TIP3 OH2 OT -0.834 15.9994 0 + 15603 WT1 5236 TIP3 H1 HT 0.417 1.008 0 + 15604 WT1 5236 TIP3 H2 HT 0.417 1.008 0 + 15605 WT1 5237 TIP3 OH2 OT -0.834 15.9994 0 + 15606 WT1 5237 TIP3 H1 HT 0.417 1.008 0 + 15607 WT1 5237 TIP3 H2 HT 0.417 1.008 0 + 15608 WT1 5238 TIP3 OH2 OT -0.834 15.9994 0 + 15609 WT1 5238 TIP3 H1 HT 0.417 1.008 0 + 15610 WT1 5238 TIP3 H2 HT 0.417 1.008 0 + 15611 WT1 5239 TIP3 OH2 OT -0.834 15.9994 0 + 15612 WT1 5239 TIP3 H1 HT 0.417 1.008 0 + 15613 WT1 5239 TIP3 H2 HT 0.417 1.008 0 + 15614 WT1 5240 TIP3 OH2 OT -0.834 15.9994 0 + 15615 WT1 5240 TIP3 H1 HT 0.417 1.008 0 + 15616 WT1 5240 TIP3 H2 HT 0.417 1.008 0 + 15617 WT1 5243 TIP3 OH2 OT -0.834 15.9994 0 + 15618 WT1 5243 TIP3 H1 HT 0.417 1.008 0 + 15619 WT1 5243 TIP3 H2 HT 0.417 1.008 0 + 15620 WT1 5244 TIP3 OH2 OT -0.834 15.9994 0 + 15621 WT1 5244 TIP3 H1 HT 0.417 1.008 0 + 15622 WT1 5244 TIP3 H2 HT 0.417 1.008 0 + 15623 WT1 5245 TIP3 OH2 OT -0.834 15.9994 0 + 15624 WT1 5245 TIP3 H1 HT 0.417 1.008 0 + 15625 WT1 5245 TIP3 H2 HT 0.417 1.008 0 + 15626 WT1 5246 TIP3 OH2 OT -0.834 15.9994 0 + 15627 WT1 5246 TIP3 H1 HT 0.417 1.008 0 + 15628 WT1 5246 TIP3 H2 HT 0.417 1.008 0 + 15629 WT1 5247 TIP3 OH2 OT -0.834 15.9994 0 + 15630 WT1 5247 TIP3 H1 HT 0.417 1.008 0 + 15631 WT1 5247 TIP3 H2 HT 0.417 1.008 0 + 15632 WT1 5248 TIP3 OH2 OT -0.834 15.9994 0 + 15633 WT1 5248 TIP3 H1 HT 0.417 1.008 0 + 15634 WT1 5248 TIP3 H2 HT 0.417 1.008 0 + 15635 WT1 5249 TIP3 OH2 OT -0.834 15.9994 0 + 15636 WT1 5249 TIP3 H1 HT 0.417 1.008 0 + 15637 WT1 5249 TIP3 H2 HT 0.417 1.008 0 + 15638 WT1 5250 TIP3 OH2 OT -0.834 15.9994 0 + 15639 WT1 5250 TIP3 H1 HT 0.417 1.008 0 + 15640 WT1 5250 TIP3 H2 HT 0.417 1.008 0 + 15641 WT1 5251 TIP3 OH2 OT -0.834 15.9994 0 + 15642 WT1 5251 TIP3 H1 HT 0.417 1.008 0 + 15643 WT1 5251 TIP3 H2 HT 0.417 1.008 0 + 15644 WT1 5252 TIP3 OH2 OT -0.834 15.9994 0 + 15645 WT1 5252 TIP3 H1 HT 0.417 1.008 0 + 15646 WT1 5252 TIP3 H2 HT 0.417 1.008 0 + 15647 WT1 5253 TIP3 OH2 OT -0.834 15.9994 0 + 15648 WT1 5253 TIP3 H1 HT 0.417 1.008 0 + 15649 WT1 5253 TIP3 H2 HT 0.417 1.008 0 + 15650 WT1 5254 TIP3 OH2 OT -0.834 15.9994 0 + 15651 WT1 5254 TIP3 H1 HT 0.417 1.008 0 + 15652 WT1 5254 TIP3 H2 HT 0.417 1.008 0 + 15653 WT1 5255 TIP3 OH2 OT -0.834 15.9994 0 + 15654 WT1 5255 TIP3 H1 HT 0.417 1.008 0 + 15655 WT1 5255 TIP3 H2 HT 0.417 1.008 0 + 15656 WT1 5256 TIP3 OH2 OT -0.834 15.9994 0 + 15657 WT1 5256 TIP3 H1 HT 0.417 1.008 0 + 15658 WT1 5256 TIP3 H2 HT 0.417 1.008 0 + 15659 WT1 5257 TIP3 OH2 OT -0.834 15.9994 0 + 15660 WT1 5257 TIP3 H1 HT 0.417 1.008 0 + 15661 WT1 5257 TIP3 H2 HT 0.417 1.008 0 + 15662 WT1 5258 TIP3 OH2 OT -0.834 15.9994 0 + 15663 WT1 5258 TIP3 H1 HT 0.417 1.008 0 + 15664 WT1 5258 TIP3 H2 HT 0.417 1.008 0 + 15665 WT1 5259 TIP3 OH2 OT -0.834 15.9994 0 + 15666 WT1 5259 TIP3 H1 HT 0.417 1.008 0 + 15667 WT1 5259 TIP3 H2 HT 0.417 1.008 0 + 15668 WT1 5260 TIP3 OH2 OT -0.834 15.9994 0 + 15669 WT1 5260 TIP3 H1 HT 0.417 1.008 0 + 15670 WT1 5260 TIP3 H2 HT 0.417 1.008 0 + 15671 WT1 5261 TIP3 OH2 OT -0.834 15.9994 0 + 15672 WT1 5261 TIP3 H1 HT 0.417 1.008 0 + 15673 WT1 5261 TIP3 H2 HT 0.417 1.008 0 + 15674 WT1 5262 TIP3 OH2 OT -0.834 15.9994 0 + 15675 WT1 5262 TIP3 H1 HT 0.417 1.008 0 + 15676 WT1 5262 TIP3 H2 HT 0.417 1.008 0 + 15677 WT1 5264 TIP3 OH2 OT -0.834 15.9994 0 + 15678 WT1 5264 TIP3 H1 HT 0.417 1.008 0 + 15679 WT1 5264 TIP3 H2 HT 0.417 1.008 0 + 15680 WT1 5265 TIP3 OH2 OT -0.834 15.9994 0 + 15681 WT1 5265 TIP3 H1 HT 0.417 1.008 0 + 15682 WT1 5265 TIP3 H2 HT 0.417 1.008 0 + 15683 WT1 5266 TIP3 OH2 OT -0.834 15.9994 0 + 15684 WT1 5266 TIP3 H1 HT 0.417 1.008 0 + 15685 WT1 5266 TIP3 H2 HT 0.417 1.008 0 + 15686 WT1 5267 TIP3 OH2 OT -0.834 15.9994 0 + 15687 WT1 5267 TIP3 H1 HT 0.417 1.008 0 + 15688 WT1 5267 TIP3 H2 HT 0.417 1.008 0 + 15689 WT1 5268 TIP3 OH2 OT -0.834 15.9994 0 + 15690 WT1 5268 TIP3 H1 HT 0.417 1.008 0 + 15691 WT1 5268 TIP3 H2 HT 0.417 1.008 0 + 15692 WT1 5269 TIP3 OH2 OT -0.834 15.9994 0 + 15693 WT1 5269 TIP3 H1 HT 0.417 1.008 0 + 15694 WT1 5269 TIP3 H2 HT 0.417 1.008 0 + 15695 WT1 5270 TIP3 OH2 OT -0.834 15.9994 0 + 15696 WT1 5270 TIP3 H1 HT 0.417 1.008 0 + 15697 WT1 5270 TIP3 H2 HT 0.417 1.008 0 + 15698 WT1 5271 TIP3 OH2 OT -0.834 15.9994 0 + 15699 WT1 5271 TIP3 H1 HT 0.417 1.008 0 + 15700 WT1 5271 TIP3 H2 HT 0.417 1.008 0 + 15701 WT1 5272 TIP3 OH2 OT -0.834 15.9994 0 + 15702 WT1 5272 TIP3 H1 HT 0.417 1.008 0 + 15703 WT1 5272 TIP3 H2 HT 0.417 1.008 0 + 15704 WT1 5273 TIP3 OH2 OT -0.834 15.9994 0 + 15705 WT1 5273 TIP3 H1 HT 0.417 1.008 0 + 15706 WT1 5273 TIP3 H2 HT 0.417 1.008 0 + 15707 WT1 5274 TIP3 OH2 OT -0.834 15.9994 0 + 15708 WT1 5274 TIP3 H1 HT 0.417 1.008 0 + 15709 WT1 5274 TIP3 H2 HT 0.417 1.008 0 + 15710 WT1 5275 TIP3 OH2 OT -0.834 15.9994 0 + 15711 WT1 5275 TIP3 H1 HT 0.417 1.008 0 + 15712 WT1 5275 TIP3 H2 HT 0.417 1.008 0 + 15713 WT1 5276 TIP3 OH2 OT -0.834 15.9994 0 + 15714 WT1 5276 TIP3 H1 HT 0.417 1.008 0 + 15715 WT1 5276 TIP3 H2 HT 0.417 1.008 0 + 15716 WT1 5277 TIP3 OH2 OT -0.834 15.9994 0 + 15717 WT1 5277 TIP3 H1 HT 0.417 1.008 0 + 15718 WT1 5277 TIP3 H2 HT 0.417 1.008 0 + 15719 WT1 5278 TIP3 OH2 OT -0.834 15.9994 0 + 15720 WT1 5278 TIP3 H1 HT 0.417 1.008 0 + 15721 WT1 5278 TIP3 H2 HT 0.417 1.008 0 + 15722 WT1 5279 TIP3 OH2 OT -0.834 15.9994 0 + 15723 WT1 5279 TIP3 H1 HT 0.417 1.008 0 + 15724 WT1 5279 TIP3 H2 HT 0.417 1.008 0 + 15725 WT1 5280 TIP3 OH2 OT -0.834 15.9994 0 + 15726 WT1 5280 TIP3 H1 HT 0.417 1.008 0 + 15727 WT1 5280 TIP3 H2 HT 0.417 1.008 0 + 15728 WT1 5281 TIP3 OH2 OT -0.834 15.9994 0 + 15729 WT1 5281 TIP3 H1 HT 0.417 1.008 0 + 15730 WT1 5281 TIP3 H2 HT 0.417 1.008 0 + 15731 WT1 5282 TIP3 OH2 OT -0.834 15.9994 0 + 15732 WT1 5282 TIP3 H1 HT 0.417 1.008 0 + 15733 WT1 5282 TIP3 H2 HT 0.417 1.008 0 + 15734 WT1 5283 TIP3 OH2 OT -0.834 15.9994 0 + 15735 WT1 5283 TIP3 H1 HT 0.417 1.008 0 + 15736 WT1 5283 TIP3 H2 HT 0.417 1.008 0 + 15737 WT1 5284 TIP3 OH2 OT -0.834 15.9994 0 + 15738 WT1 5284 TIP3 H1 HT 0.417 1.008 0 + 15739 WT1 5284 TIP3 H2 HT 0.417 1.008 0 + 15740 WT1 5285 TIP3 OH2 OT -0.834 15.9994 0 + 15741 WT1 5285 TIP3 H1 HT 0.417 1.008 0 + 15742 WT1 5285 TIP3 H2 HT 0.417 1.008 0 + 15743 WT1 5286 TIP3 OH2 OT -0.834 15.9994 0 + 15744 WT1 5286 TIP3 H1 HT 0.417 1.008 0 + 15745 WT1 5286 TIP3 H2 HT 0.417 1.008 0 + 15746 WT1 5287 TIP3 OH2 OT -0.834 15.9994 0 + 15747 WT1 5287 TIP3 H1 HT 0.417 1.008 0 + 15748 WT1 5287 TIP3 H2 HT 0.417 1.008 0 + 15749 WT1 5288 TIP3 OH2 OT -0.834 15.9994 0 + 15750 WT1 5288 TIP3 H1 HT 0.417 1.008 0 + 15751 WT1 5288 TIP3 H2 HT 0.417 1.008 0 + 15752 WT1 5289 TIP3 OH2 OT -0.834 15.9994 0 + 15753 WT1 5289 TIP3 H1 HT 0.417 1.008 0 + 15754 WT1 5289 TIP3 H2 HT 0.417 1.008 0 + 15755 WT1 5290 TIP3 OH2 OT -0.834 15.9994 0 + 15756 WT1 5290 TIP3 H1 HT 0.417 1.008 0 + 15757 WT1 5290 TIP3 H2 HT 0.417 1.008 0 + 15758 WT1 5291 TIP3 OH2 OT -0.834 15.9994 0 + 15759 WT1 5291 TIP3 H1 HT 0.417 1.008 0 + 15760 WT1 5291 TIP3 H2 HT 0.417 1.008 0 + 15761 WT1 5292 TIP3 OH2 OT -0.834 15.9994 0 + 15762 WT1 5292 TIP3 H1 HT 0.417 1.008 0 + 15763 WT1 5292 TIP3 H2 HT 0.417 1.008 0 + 15764 WT1 5293 TIP3 OH2 OT -0.834 15.9994 0 + 15765 WT1 5293 TIP3 H1 HT 0.417 1.008 0 + 15766 WT1 5293 TIP3 H2 HT 0.417 1.008 0 + 15767 WT1 5294 TIP3 OH2 OT -0.834 15.9994 0 + 15768 WT1 5294 TIP3 H1 HT 0.417 1.008 0 + 15769 WT1 5294 TIP3 H2 HT 0.417 1.008 0 + 15770 WT1 5295 TIP3 OH2 OT -0.834 15.9994 0 + 15771 WT1 5295 TIP3 H1 HT 0.417 1.008 0 + 15772 WT1 5295 TIP3 H2 HT 0.417 1.008 0 + 15773 WT1 5296 TIP3 OH2 OT -0.834 15.9994 0 + 15774 WT1 5296 TIP3 H1 HT 0.417 1.008 0 + 15775 WT1 5296 TIP3 H2 HT 0.417 1.008 0 + 15776 WT1 5297 TIP3 OH2 OT -0.834 15.9994 0 + 15777 WT1 5297 TIP3 H1 HT 0.417 1.008 0 + 15778 WT1 5297 TIP3 H2 HT 0.417 1.008 0 + 15779 WT1 5298 TIP3 OH2 OT -0.834 15.9994 0 + 15780 WT1 5298 TIP3 H1 HT 0.417 1.008 0 + 15781 WT1 5298 TIP3 H2 HT 0.417 1.008 0 + 15782 WT1 5299 TIP3 OH2 OT -0.834 15.9994 0 + 15783 WT1 5299 TIP3 H1 HT 0.417 1.008 0 + 15784 WT1 5299 TIP3 H2 HT 0.417 1.008 0 + 15785 WT1 5300 TIP3 OH2 OT -0.834 15.9994 0 + 15786 WT1 5300 TIP3 H1 HT 0.417 1.008 0 + 15787 WT1 5300 TIP3 H2 HT 0.417 1.008 0 + 15788 WT1 5301 TIP3 OH2 OT -0.834 15.9994 0 + 15789 WT1 5301 TIP3 H1 HT 0.417 1.008 0 + 15790 WT1 5301 TIP3 H2 HT 0.417 1.008 0 + 15791 WT1 5302 TIP3 OH2 OT -0.834 15.9994 0 + 15792 WT1 5302 TIP3 H1 HT 0.417 1.008 0 + 15793 WT1 5302 TIP3 H2 HT 0.417 1.008 0 + 15794 WT1 5304 TIP3 OH2 OT -0.834 15.9994 0 + 15795 WT1 5304 TIP3 H1 HT 0.417 1.008 0 + 15796 WT1 5304 TIP3 H2 HT 0.417 1.008 0 + 15797 WT1 5305 TIP3 OH2 OT -0.834 15.9994 0 + 15798 WT1 5305 TIP3 H1 HT 0.417 1.008 0 + 15799 WT1 5305 TIP3 H2 HT 0.417 1.008 0 + 15800 WT1 5306 TIP3 OH2 OT -0.834 15.9994 0 + 15801 WT1 5306 TIP3 H1 HT 0.417 1.008 0 + 15802 WT1 5306 TIP3 H2 HT 0.417 1.008 0 + 15803 WT1 5307 TIP3 OH2 OT -0.834 15.9994 0 + 15804 WT1 5307 TIP3 H1 HT 0.417 1.008 0 + 15805 WT1 5307 TIP3 H2 HT 0.417 1.008 0 + 15806 WT1 5308 TIP3 OH2 OT -0.834 15.9994 0 + 15807 WT1 5308 TIP3 H1 HT 0.417 1.008 0 + 15808 WT1 5308 TIP3 H2 HT 0.417 1.008 0 + 15809 WT1 5309 TIP3 OH2 OT -0.834 15.9994 0 + 15810 WT1 5309 TIP3 H1 HT 0.417 1.008 0 + 15811 WT1 5309 TIP3 H2 HT 0.417 1.008 0 + 15812 WT1 5310 TIP3 OH2 OT -0.834 15.9994 0 + 15813 WT1 5310 TIP3 H1 HT 0.417 1.008 0 + 15814 WT1 5310 TIP3 H2 HT 0.417 1.008 0 + 15815 WT1 5311 TIP3 OH2 OT -0.834 15.9994 0 + 15816 WT1 5311 TIP3 H1 HT 0.417 1.008 0 + 15817 WT1 5311 TIP3 H2 HT 0.417 1.008 0 + 15818 WT1 5312 TIP3 OH2 OT -0.834 15.9994 0 + 15819 WT1 5312 TIP3 H1 HT 0.417 1.008 0 + 15820 WT1 5312 TIP3 H2 HT 0.417 1.008 0 + 15821 WT1 5313 TIP3 OH2 OT -0.834 15.9994 0 + 15822 WT1 5313 TIP3 H1 HT 0.417 1.008 0 + 15823 WT1 5313 TIP3 H2 HT 0.417 1.008 0 + 15824 WT1 5314 TIP3 OH2 OT -0.834 15.9994 0 + 15825 WT1 5314 TIP3 H1 HT 0.417 1.008 0 + 15826 WT1 5314 TIP3 H2 HT 0.417 1.008 0 + 15827 WT1 5315 TIP3 OH2 OT -0.834 15.9994 0 + 15828 WT1 5315 TIP3 H1 HT 0.417 1.008 0 + 15829 WT1 5315 TIP3 H2 HT 0.417 1.008 0 + 15830 WT1 5316 TIP3 OH2 OT -0.834 15.9994 0 + 15831 WT1 5316 TIP3 H1 HT 0.417 1.008 0 + 15832 WT1 5316 TIP3 H2 HT 0.417 1.008 0 + 15833 WT1 5317 TIP3 OH2 OT -0.834 15.9994 0 + 15834 WT1 5317 TIP3 H1 HT 0.417 1.008 0 + 15835 WT1 5317 TIP3 H2 HT 0.417 1.008 0 + 15836 WT1 5318 TIP3 OH2 OT -0.834 15.9994 0 + 15837 WT1 5318 TIP3 H1 HT 0.417 1.008 0 + 15838 WT1 5318 TIP3 H2 HT 0.417 1.008 0 + 15839 WT1 5319 TIP3 OH2 OT -0.834 15.9994 0 + 15840 WT1 5319 TIP3 H1 HT 0.417 1.008 0 + 15841 WT1 5319 TIP3 H2 HT 0.417 1.008 0 + 15842 WT1 5320 TIP3 OH2 OT -0.834 15.9994 0 + 15843 WT1 5320 TIP3 H1 HT 0.417 1.008 0 + 15844 WT1 5320 TIP3 H2 HT 0.417 1.008 0 + 15845 WT1 5321 TIP3 OH2 OT -0.834 15.9994 0 + 15846 WT1 5321 TIP3 H1 HT 0.417 1.008 0 + 15847 WT1 5321 TIP3 H2 HT 0.417 1.008 0 + 15848 WT1 5322 TIP3 OH2 OT -0.834 15.9994 0 + 15849 WT1 5322 TIP3 H1 HT 0.417 1.008 0 + 15850 WT1 5322 TIP3 H2 HT 0.417 1.008 0 + 15851 WT1 5323 TIP3 OH2 OT -0.834 15.9994 0 + 15852 WT1 5323 TIP3 H1 HT 0.417 1.008 0 + 15853 WT1 5323 TIP3 H2 HT 0.417 1.008 0 + 15854 WT1 5324 TIP3 OH2 OT -0.834 15.9994 0 + 15855 WT1 5324 TIP3 H1 HT 0.417 1.008 0 + 15856 WT1 5324 TIP3 H2 HT 0.417 1.008 0 + 15857 WT1 5325 TIP3 OH2 OT -0.834 15.9994 0 + 15858 WT1 5325 TIP3 H1 HT 0.417 1.008 0 + 15859 WT1 5325 TIP3 H2 HT 0.417 1.008 0 + 15860 WT1 5326 TIP3 OH2 OT -0.834 15.9994 0 + 15861 WT1 5326 TIP3 H1 HT 0.417 1.008 0 + 15862 WT1 5326 TIP3 H2 HT 0.417 1.008 0 + 15863 WT1 5327 TIP3 OH2 OT -0.834 15.9994 0 + 15864 WT1 5327 TIP3 H1 HT 0.417 1.008 0 + 15865 WT1 5327 TIP3 H2 HT 0.417 1.008 0 + 15866 WT1 5328 TIP3 OH2 OT -0.834 15.9994 0 + 15867 WT1 5328 TIP3 H1 HT 0.417 1.008 0 + 15868 WT1 5328 TIP3 H2 HT 0.417 1.008 0 + 15869 WT1 5329 TIP3 OH2 OT -0.834 15.9994 0 + 15870 WT1 5329 TIP3 H1 HT 0.417 1.008 0 + 15871 WT1 5329 TIP3 H2 HT 0.417 1.008 0 + 15872 WT1 5330 TIP3 OH2 OT -0.834 15.9994 0 + 15873 WT1 5330 TIP3 H1 HT 0.417 1.008 0 + 15874 WT1 5330 TIP3 H2 HT 0.417 1.008 0 + 15875 WT1 5331 TIP3 OH2 OT -0.834 15.9994 0 + 15876 WT1 5331 TIP3 H1 HT 0.417 1.008 0 + 15877 WT1 5331 TIP3 H2 HT 0.417 1.008 0 + 15878 WT1 5333 TIP3 OH2 OT -0.834 15.9994 0 + 15879 WT1 5333 TIP3 H1 HT 0.417 1.008 0 + 15880 WT1 5333 TIP3 H2 HT 0.417 1.008 0 + 15881 WT1 5334 TIP3 OH2 OT -0.834 15.9994 0 + 15882 WT1 5334 TIP3 H1 HT 0.417 1.008 0 + 15883 WT1 5334 TIP3 H2 HT 0.417 1.008 0 + 15884 WT1 5335 TIP3 OH2 OT -0.834 15.9994 0 + 15885 WT1 5335 TIP3 H1 HT 0.417 1.008 0 + 15886 WT1 5335 TIP3 H2 HT 0.417 1.008 0 + 15887 WT1 5337 TIP3 OH2 OT -0.834 15.9994 0 + 15888 WT1 5337 TIP3 H1 HT 0.417 1.008 0 + 15889 WT1 5337 TIP3 H2 HT 0.417 1.008 0 + 15890 WT1 5338 TIP3 OH2 OT -0.834 15.9994 0 + 15891 WT1 5338 TIP3 H1 HT 0.417 1.008 0 + 15892 WT1 5338 TIP3 H2 HT 0.417 1.008 0 + 15893 WT1 5339 TIP3 OH2 OT -0.834 15.9994 0 + 15894 WT1 5339 TIP3 H1 HT 0.417 1.008 0 + 15895 WT1 5339 TIP3 H2 HT 0.417 1.008 0 + 15896 WT1 5340 TIP3 OH2 OT -0.834 15.9994 0 + 15897 WT1 5340 TIP3 H1 HT 0.417 1.008 0 + 15898 WT1 5340 TIP3 H2 HT 0.417 1.008 0 + 15899 WT1 5341 TIP3 OH2 OT -0.834 15.9994 0 + 15900 WT1 5341 TIP3 H1 HT 0.417 1.008 0 + 15901 WT1 5341 TIP3 H2 HT 0.417 1.008 0 + 15902 WT1 5342 TIP3 OH2 OT -0.834 15.9994 0 + 15903 WT1 5342 TIP3 H1 HT 0.417 1.008 0 + 15904 WT1 5342 TIP3 H2 HT 0.417 1.008 0 + 15905 WT1 5343 TIP3 OH2 OT -0.834 15.9994 0 + 15906 WT1 5343 TIP3 H1 HT 0.417 1.008 0 + 15907 WT1 5343 TIP3 H2 HT 0.417 1.008 0 + 15908 WT1 5344 TIP3 OH2 OT -0.834 15.9994 0 + 15909 WT1 5344 TIP3 H1 HT 0.417 1.008 0 + 15910 WT1 5344 TIP3 H2 HT 0.417 1.008 0 + 15911 WT1 5345 TIP3 OH2 OT -0.834 15.9994 0 + 15912 WT1 5345 TIP3 H1 HT 0.417 1.008 0 + 15913 WT1 5345 TIP3 H2 HT 0.417 1.008 0 + 15914 WT1 5346 TIP3 OH2 OT -0.834 15.9994 0 + 15915 WT1 5346 TIP3 H1 HT 0.417 1.008 0 + 15916 WT1 5346 TIP3 H2 HT 0.417 1.008 0 + 15917 WT1 5347 TIP3 OH2 OT -0.834 15.9994 0 + 15918 WT1 5347 TIP3 H1 HT 0.417 1.008 0 + 15919 WT1 5347 TIP3 H2 HT 0.417 1.008 0 + 15920 WT1 5348 TIP3 OH2 OT -0.834 15.9994 0 + 15921 WT1 5348 TIP3 H1 HT 0.417 1.008 0 + 15922 WT1 5348 TIP3 H2 HT 0.417 1.008 0 + 15923 WT1 5349 TIP3 OH2 OT -0.834 15.9994 0 + 15924 WT1 5349 TIP3 H1 HT 0.417 1.008 0 + 15925 WT1 5349 TIP3 H2 HT 0.417 1.008 0 + 15926 WT1 5350 TIP3 OH2 OT -0.834 15.9994 0 + 15927 WT1 5350 TIP3 H1 HT 0.417 1.008 0 + 15928 WT1 5350 TIP3 H2 HT 0.417 1.008 0 + 15929 WT1 5351 TIP3 OH2 OT -0.834 15.9994 0 + 15930 WT1 5351 TIP3 H1 HT 0.417 1.008 0 + 15931 WT1 5351 TIP3 H2 HT 0.417 1.008 0 + 15932 WT1 5352 TIP3 OH2 OT -0.834 15.9994 0 + 15933 WT1 5352 TIP3 H1 HT 0.417 1.008 0 + 15934 WT1 5352 TIP3 H2 HT 0.417 1.008 0 + 15935 WT1 5353 TIP3 OH2 OT -0.834 15.9994 0 + 15936 WT1 5353 TIP3 H1 HT 0.417 1.008 0 + 15937 WT1 5353 TIP3 H2 HT 0.417 1.008 0 + 15938 WT1 5354 TIP3 OH2 OT -0.834 15.9994 0 + 15939 WT1 5354 TIP3 H1 HT 0.417 1.008 0 + 15940 WT1 5354 TIP3 H2 HT 0.417 1.008 0 + 15941 WT1 5355 TIP3 OH2 OT -0.834 15.9994 0 + 15942 WT1 5355 TIP3 H1 HT 0.417 1.008 0 + 15943 WT1 5355 TIP3 H2 HT 0.417 1.008 0 + 15944 WT1 5356 TIP3 OH2 OT -0.834 15.9994 0 + 15945 WT1 5356 TIP3 H1 HT 0.417 1.008 0 + 15946 WT1 5356 TIP3 H2 HT 0.417 1.008 0 + 15947 WT1 5357 TIP3 OH2 OT -0.834 15.9994 0 + 15948 WT1 5357 TIP3 H1 HT 0.417 1.008 0 + 15949 WT1 5357 TIP3 H2 HT 0.417 1.008 0 + 15950 WT1 5358 TIP3 OH2 OT -0.834 15.9994 0 + 15951 WT1 5358 TIP3 H1 HT 0.417 1.008 0 + 15952 WT1 5358 TIP3 H2 HT 0.417 1.008 0 + 15953 WT1 5359 TIP3 OH2 OT -0.834 15.9994 0 + 15954 WT1 5359 TIP3 H1 HT 0.417 1.008 0 + 15955 WT1 5359 TIP3 H2 HT 0.417 1.008 0 + 15956 WT1 5360 TIP3 OH2 OT -0.834 15.9994 0 + 15957 WT1 5360 TIP3 H1 HT 0.417 1.008 0 + 15958 WT1 5360 TIP3 H2 HT 0.417 1.008 0 + 15959 WT1 5361 TIP3 OH2 OT -0.834 15.9994 0 + 15960 WT1 5361 TIP3 H1 HT 0.417 1.008 0 + 15961 WT1 5361 TIP3 H2 HT 0.417 1.008 0 + 15962 WT1 5362 TIP3 OH2 OT -0.834 15.9994 0 + 15963 WT1 5362 TIP3 H1 HT 0.417 1.008 0 + 15964 WT1 5362 TIP3 H2 HT 0.417 1.008 0 + 15965 WT1 5364 TIP3 OH2 OT -0.834 15.9994 0 + 15966 WT1 5364 TIP3 H1 HT 0.417 1.008 0 + 15967 WT1 5364 TIP3 H2 HT 0.417 1.008 0 + 15968 WT1 5365 TIP3 OH2 OT -0.834 15.9994 0 + 15969 WT1 5365 TIP3 H1 HT 0.417 1.008 0 + 15970 WT1 5365 TIP3 H2 HT 0.417 1.008 0 + 15971 WT1 5366 TIP3 OH2 OT -0.834 15.9994 0 + 15972 WT1 5366 TIP3 H1 HT 0.417 1.008 0 + 15973 WT1 5366 TIP3 H2 HT 0.417 1.008 0 + 15974 WT1 5367 TIP3 OH2 OT -0.834 15.9994 0 + 15975 WT1 5367 TIP3 H1 HT 0.417 1.008 0 + 15976 WT1 5367 TIP3 H2 HT 0.417 1.008 0 + 15977 WT1 5368 TIP3 OH2 OT -0.834 15.9994 0 + 15978 WT1 5368 TIP3 H1 HT 0.417 1.008 0 + 15979 WT1 5368 TIP3 H2 HT 0.417 1.008 0 + 15980 WT1 5369 TIP3 OH2 OT -0.834 15.9994 0 + 15981 WT1 5369 TIP3 H1 HT 0.417 1.008 0 + 15982 WT1 5369 TIP3 H2 HT 0.417 1.008 0 + 15983 WT1 5370 TIP3 OH2 OT -0.834 15.9994 0 + 15984 WT1 5370 TIP3 H1 HT 0.417 1.008 0 + 15985 WT1 5370 TIP3 H2 HT 0.417 1.008 0 + 15986 WT1 5371 TIP3 OH2 OT -0.834 15.9994 0 + 15987 WT1 5371 TIP3 H1 HT 0.417 1.008 0 + 15988 WT1 5371 TIP3 H2 HT 0.417 1.008 0 + 15989 WT1 5372 TIP3 OH2 OT -0.834 15.9994 0 + 15990 WT1 5372 TIP3 H1 HT 0.417 1.008 0 + 15991 WT1 5372 TIP3 H2 HT 0.417 1.008 0 + 15992 WT1 5373 TIP3 OH2 OT -0.834 15.9994 0 + 15993 WT1 5373 TIP3 H1 HT 0.417 1.008 0 + 15994 WT1 5373 TIP3 H2 HT 0.417 1.008 0 + 15995 WT1 5374 TIP3 OH2 OT -0.834 15.9994 0 + 15996 WT1 5374 TIP3 H1 HT 0.417 1.008 0 + 15997 WT1 5374 TIP3 H2 HT 0.417 1.008 0 + 15998 WT1 5375 TIP3 OH2 OT -0.834 15.9994 0 + 15999 WT1 5375 TIP3 H1 HT 0.417 1.008 0 + 16000 WT1 5375 TIP3 H2 HT 0.417 1.008 0 + 16001 WT1 5376 TIP3 OH2 OT -0.834 15.9994 0 + 16002 WT1 5376 TIP3 H1 HT 0.417 1.008 0 + 16003 WT1 5376 TIP3 H2 HT 0.417 1.008 0 + 16004 WT1 5377 TIP3 OH2 OT -0.834 15.9994 0 + 16005 WT1 5377 TIP3 H1 HT 0.417 1.008 0 + 16006 WT1 5377 TIP3 H2 HT 0.417 1.008 0 + 16007 WT1 5378 TIP3 OH2 OT -0.834 15.9994 0 + 16008 WT1 5378 TIP3 H1 HT 0.417 1.008 0 + 16009 WT1 5378 TIP3 H2 HT 0.417 1.008 0 + 16010 WT1 5379 TIP3 OH2 OT -0.834 15.9994 0 + 16011 WT1 5379 TIP3 H1 HT 0.417 1.008 0 + 16012 WT1 5379 TIP3 H2 HT 0.417 1.008 0 + 16013 WT1 5380 TIP3 OH2 OT -0.834 15.9994 0 + 16014 WT1 5380 TIP3 H1 HT 0.417 1.008 0 + 16015 WT1 5380 TIP3 H2 HT 0.417 1.008 0 + 16016 WT1 5381 TIP3 OH2 OT -0.834 15.9994 0 + 16017 WT1 5381 TIP3 H1 HT 0.417 1.008 0 + 16018 WT1 5381 TIP3 H2 HT 0.417 1.008 0 + 16019 WT1 5382 TIP3 OH2 OT -0.834 15.9994 0 + 16020 WT1 5382 TIP3 H1 HT 0.417 1.008 0 + 16021 WT1 5382 TIP3 H2 HT 0.417 1.008 0 + 16022 WT1 5383 TIP3 OH2 OT -0.834 15.9994 0 + 16023 WT1 5383 TIP3 H1 HT 0.417 1.008 0 + 16024 WT1 5383 TIP3 H2 HT 0.417 1.008 0 + 16025 WT1 5384 TIP3 OH2 OT -0.834 15.9994 0 + 16026 WT1 5384 TIP3 H1 HT 0.417 1.008 0 + 16027 WT1 5384 TIP3 H2 HT 0.417 1.008 0 + 16028 WT1 5385 TIP3 OH2 OT -0.834 15.9994 0 + 16029 WT1 5385 TIP3 H1 HT 0.417 1.008 0 + 16030 WT1 5385 TIP3 H2 HT 0.417 1.008 0 + 16031 WT1 5386 TIP3 OH2 OT -0.834 15.9994 0 + 16032 WT1 5386 TIP3 H1 HT 0.417 1.008 0 + 16033 WT1 5386 TIP3 H2 HT 0.417 1.008 0 + 16034 WT1 5387 TIP3 OH2 OT -0.834 15.9994 0 + 16035 WT1 5387 TIP3 H1 HT 0.417 1.008 0 + 16036 WT1 5387 TIP3 H2 HT 0.417 1.008 0 + 16037 WT1 5388 TIP3 OH2 OT -0.834 15.9994 0 + 16038 WT1 5388 TIP3 H1 HT 0.417 1.008 0 + 16039 WT1 5388 TIP3 H2 HT 0.417 1.008 0 + 16040 WT1 5390 TIP3 OH2 OT -0.834 15.9994 0 + 16041 WT1 5390 TIP3 H1 HT 0.417 1.008 0 + 16042 WT1 5390 TIP3 H2 HT 0.417 1.008 0 + 16043 WT1 5391 TIP3 OH2 OT -0.834 15.9994 0 + 16044 WT1 5391 TIP3 H1 HT 0.417 1.008 0 + 16045 WT1 5391 TIP3 H2 HT 0.417 1.008 0 + 16046 WT1 5392 TIP3 OH2 OT -0.834 15.9994 0 + 16047 WT1 5392 TIP3 H1 HT 0.417 1.008 0 + 16048 WT1 5392 TIP3 H2 HT 0.417 1.008 0 + 16049 WT1 5393 TIP3 OH2 OT -0.834 15.9994 0 + 16050 WT1 5393 TIP3 H1 HT 0.417 1.008 0 + 16051 WT1 5393 TIP3 H2 HT 0.417 1.008 0 + 16052 WT1 5394 TIP3 OH2 OT -0.834 15.9994 0 + 16053 WT1 5394 TIP3 H1 HT 0.417 1.008 0 + 16054 WT1 5394 TIP3 H2 HT 0.417 1.008 0 + 16055 WT1 5395 TIP3 OH2 OT -0.834 15.9994 0 + 16056 WT1 5395 TIP3 H1 HT 0.417 1.008 0 + 16057 WT1 5395 TIP3 H2 HT 0.417 1.008 0 + 16058 WT1 5396 TIP3 OH2 OT -0.834 15.9994 0 + 16059 WT1 5396 TIP3 H1 HT 0.417 1.008 0 + 16060 WT1 5396 TIP3 H2 HT 0.417 1.008 0 + 16061 WT1 5397 TIP3 OH2 OT -0.834 15.9994 0 + 16062 WT1 5397 TIP3 H1 HT 0.417 1.008 0 + 16063 WT1 5397 TIP3 H2 HT 0.417 1.008 0 + 16064 WT1 5398 TIP3 OH2 OT -0.834 15.9994 0 + 16065 WT1 5398 TIP3 H1 HT 0.417 1.008 0 + 16066 WT1 5398 TIP3 H2 HT 0.417 1.008 0 + 16067 WT1 5399 TIP3 OH2 OT -0.834 15.9994 0 + 16068 WT1 5399 TIP3 H1 HT 0.417 1.008 0 + 16069 WT1 5399 TIP3 H2 HT 0.417 1.008 0 + 16070 WT1 5400 TIP3 OH2 OT -0.834 15.9994 0 + 16071 WT1 5400 TIP3 H1 HT 0.417 1.008 0 + 16072 WT1 5400 TIP3 H2 HT 0.417 1.008 0 + 16073 WT1 5401 TIP3 OH2 OT -0.834 15.9994 0 + 16074 WT1 5401 TIP3 H1 HT 0.417 1.008 0 + 16075 WT1 5401 TIP3 H2 HT 0.417 1.008 0 + 16076 WT1 5402 TIP3 OH2 OT -0.834 15.9994 0 + 16077 WT1 5402 TIP3 H1 HT 0.417 1.008 0 + 16078 WT1 5402 TIP3 H2 HT 0.417 1.008 0 + 16079 WT1 5403 TIP3 OH2 OT -0.834 15.9994 0 + 16080 WT1 5403 TIP3 H1 HT 0.417 1.008 0 + 16081 WT1 5403 TIP3 H2 HT 0.417 1.008 0 + 16082 WT1 5404 TIP3 OH2 OT -0.834 15.9994 0 + 16083 WT1 5404 TIP3 H1 HT 0.417 1.008 0 + 16084 WT1 5404 TIP3 H2 HT 0.417 1.008 0 + 16085 WT1 5405 TIP3 OH2 OT -0.834 15.9994 0 + 16086 WT1 5405 TIP3 H1 HT 0.417 1.008 0 + 16087 WT1 5405 TIP3 H2 HT 0.417 1.008 0 + 16088 WT1 5406 TIP3 OH2 OT -0.834 15.9994 0 + 16089 WT1 5406 TIP3 H1 HT 0.417 1.008 0 + 16090 WT1 5406 TIP3 H2 HT 0.417 1.008 0 + 16091 WT1 5407 TIP3 OH2 OT -0.834 15.9994 0 + 16092 WT1 5407 TIP3 H1 HT 0.417 1.008 0 + 16093 WT1 5407 TIP3 H2 HT 0.417 1.008 0 + 16094 WT1 5409 TIP3 OH2 OT -0.834 15.9994 0 + 16095 WT1 5409 TIP3 H1 HT 0.417 1.008 0 + 16096 WT1 5409 TIP3 H2 HT 0.417 1.008 0 + 16097 WT1 5410 TIP3 OH2 OT -0.834 15.9994 0 + 16098 WT1 5410 TIP3 H1 HT 0.417 1.008 0 + 16099 WT1 5410 TIP3 H2 HT 0.417 1.008 0 + 16100 WT1 5411 TIP3 OH2 OT -0.834 15.9994 0 + 16101 WT1 5411 TIP3 H1 HT 0.417 1.008 0 + 16102 WT1 5411 TIP3 H2 HT 0.417 1.008 0 + 16103 WT1 5412 TIP3 OH2 OT -0.834 15.9994 0 + 16104 WT1 5412 TIP3 H1 HT 0.417 1.008 0 + 16105 WT1 5412 TIP3 H2 HT 0.417 1.008 0 + 16106 WT1 5413 TIP3 OH2 OT -0.834 15.9994 0 + 16107 WT1 5413 TIP3 H1 HT 0.417 1.008 0 + 16108 WT1 5413 TIP3 H2 HT 0.417 1.008 0 + 16109 WT1 5414 TIP3 OH2 OT -0.834 15.9994 0 + 16110 WT1 5414 TIP3 H1 HT 0.417 1.008 0 + 16111 WT1 5414 TIP3 H2 HT 0.417 1.008 0 + 16112 WT1 5415 TIP3 OH2 OT -0.834 15.9994 0 + 16113 WT1 5415 TIP3 H1 HT 0.417 1.008 0 + 16114 WT1 5415 TIP3 H2 HT 0.417 1.008 0 + 16115 WT1 5416 TIP3 OH2 OT -0.834 15.9994 0 + 16116 WT1 5416 TIP3 H1 HT 0.417 1.008 0 + 16117 WT1 5416 TIP3 H2 HT 0.417 1.008 0 + 16118 WT1 5417 TIP3 OH2 OT -0.834 15.9994 0 + 16119 WT1 5417 TIP3 H1 HT 0.417 1.008 0 + 16120 WT1 5417 TIP3 H2 HT 0.417 1.008 0 + 16121 WT1 5418 TIP3 OH2 OT -0.834 15.9994 0 + 16122 WT1 5418 TIP3 H1 HT 0.417 1.008 0 + 16123 WT1 5418 TIP3 H2 HT 0.417 1.008 0 + 16124 WT1 5419 TIP3 OH2 OT -0.834 15.9994 0 + 16125 WT1 5419 TIP3 H1 HT 0.417 1.008 0 + 16126 WT1 5419 TIP3 H2 HT 0.417 1.008 0 + 16127 WT1 5420 TIP3 OH2 OT -0.834 15.9994 0 + 16128 WT1 5420 TIP3 H1 HT 0.417 1.008 0 + 16129 WT1 5420 TIP3 H2 HT 0.417 1.008 0 + 16130 WT1 5421 TIP3 OH2 OT -0.834 15.9994 0 + 16131 WT1 5421 TIP3 H1 HT 0.417 1.008 0 + 16132 WT1 5421 TIP3 H2 HT 0.417 1.008 0 + 16133 WT1 5422 TIP3 OH2 OT -0.834 15.9994 0 + 16134 WT1 5422 TIP3 H1 HT 0.417 1.008 0 + 16135 WT1 5422 TIP3 H2 HT 0.417 1.008 0 + 16136 WT1 5424 TIP3 OH2 OT -0.834 15.9994 0 + 16137 WT1 5424 TIP3 H1 HT 0.417 1.008 0 + 16138 WT1 5424 TIP3 H2 HT 0.417 1.008 0 + 16139 WT1 5425 TIP3 OH2 OT -0.834 15.9994 0 + 16140 WT1 5425 TIP3 H1 HT 0.417 1.008 0 + 16141 WT1 5425 TIP3 H2 HT 0.417 1.008 0 + 16142 WT1 5426 TIP3 OH2 OT -0.834 15.9994 0 + 16143 WT1 5426 TIP3 H1 HT 0.417 1.008 0 + 16144 WT1 5426 TIP3 H2 HT 0.417 1.008 0 + 16145 WT1 5427 TIP3 OH2 OT -0.834 15.9994 0 + 16146 WT1 5427 TIP3 H1 HT 0.417 1.008 0 + 16147 WT1 5427 TIP3 H2 HT 0.417 1.008 0 + 16148 WT1 5428 TIP3 OH2 OT -0.834 15.9994 0 + 16149 WT1 5428 TIP3 H1 HT 0.417 1.008 0 + 16150 WT1 5428 TIP3 H2 HT 0.417 1.008 0 + 16151 WT1 5429 TIP3 OH2 OT -0.834 15.9994 0 + 16152 WT1 5429 TIP3 H1 HT 0.417 1.008 0 + 16153 WT1 5429 TIP3 H2 HT 0.417 1.008 0 + 16154 WT1 5430 TIP3 OH2 OT -0.834 15.9994 0 + 16155 WT1 5430 TIP3 H1 HT 0.417 1.008 0 + 16156 WT1 5430 TIP3 H2 HT 0.417 1.008 0 + 16157 WT1 5431 TIP3 OH2 OT -0.834 15.9994 0 + 16158 WT1 5431 TIP3 H1 HT 0.417 1.008 0 + 16159 WT1 5431 TIP3 H2 HT 0.417 1.008 0 + 16160 WT1 5432 TIP3 OH2 OT -0.834 15.9994 0 + 16161 WT1 5432 TIP3 H1 HT 0.417 1.008 0 + 16162 WT1 5432 TIP3 H2 HT 0.417 1.008 0 + 16163 WT1 5433 TIP3 OH2 OT -0.834 15.9994 0 + 16164 WT1 5433 TIP3 H1 HT 0.417 1.008 0 + 16165 WT1 5433 TIP3 H2 HT 0.417 1.008 0 + 16166 WT1 5434 TIP3 OH2 OT -0.834 15.9994 0 + 16167 WT1 5434 TIP3 H1 HT 0.417 1.008 0 + 16168 WT1 5434 TIP3 H2 HT 0.417 1.008 0 + 16169 WT1 5435 TIP3 OH2 OT -0.834 15.9994 0 + 16170 WT1 5435 TIP3 H1 HT 0.417 1.008 0 + 16171 WT1 5435 TIP3 H2 HT 0.417 1.008 0 + 16172 WT1 5436 TIP3 OH2 OT -0.834 15.9994 0 + 16173 WT1 5436 TIP3 H1 HT 0.417 1.008 0 + 16174 WT1 5436 TIP3 H2 HT 0.417 1.008 0 + 16175 WT1 5437 TIP3 OH2 OT -0.834 15.9994 0 + 16176 WT1 5437 TIP3 H1 HT 0.417 1.008 0 + 16177 WT1 5437 TIP3 H2 HT 0.417 1.008 0 + 16178 WT1 5438 TIP3 OH2 OT -0.834 15.9994 0 + 16179 WT1 5438 TIP3 H1 HT 0.417 1.008 0 + 16180 WT1 5438 TIP3 H2 HT 0.417 1.008 0 + 16181 WT1 5439 TIP3 OH2 OT -0.834 15.9994 0 + 16182 WT1 5439 TIP3 H1 HT 0.417 1.008 0 + 16183 WT1 5439 TIP3 H2 HT 0.417 1.008 0 + 16184 WT1 5440 TIP3 OH2 OT -0.834 15.9994 0 + 16185 WT1 5440 TIP3 H1 HT 0.417 1.008 0 + 16186 WT1 5440 TIP3 H2 HT 0.417 1.008 0 + 16187 WT1 5441 TIP3 OH2 OT -0.834 15.9994 0 + 16188 WT1 5441 TIP3 H1 HT 0.417 1.008 0 + 16189 WT1 5441 TIP3 H2 HT 0.417 1.008 0 + 16190 WT1 5442 TIP3 OH2 OT -0.834 15.9994 0 + 16191 WT1 5442 TIP3 H1 HT 0.417 1.008 0 + 16192 WT1 5442 TIP3 H2 HT 0.417 1.008 0 + 16193 WT1 5443 TIP3 OH2 OT -0.834 15.9994 0 + 16194 WT1 5443 TIP3 H1 HT 0.417 1.008 0 + 16195 WT1 5443 TIP3 H2 HT 0.417 1.008 0 + 16196 WT1 5444 TIP3 OH2 OT -0.834 15.9994 0 + 16197 WT1 5444 TIP3 H1 HT 0.417 1.008 0 + 16198 WT1 5444 TIP3 H2 HT 0.417 1.008 0 + 16199 WT1 5445 TIP3 OH2 OT -0.834 15.9994 0 + 16200 WT1 5445 TIP3 H1 HT 0.417 1.008 0 + 16201 WT1 5445 TIP3 H2 HT 0.417 1.008 0 + 16202 WT1 5446 TIP3 OH2 OT -0.834 15.9994 0 + 16203 WT1 5446 TIP3 H1 HT 0.417 1.008 0 + 16204 WT1 5446 TIP3 H2 HT 0.417 1.008 0 + 16205 WT1 5447 TIP3 OH2 OT -0.834 15.9994 0 + 16206 WT1 5447 TIP3 H1 HT 0.417 1.008 0 + 16207 WT1 5447 TIP3 H2 HT 0.417 1.008 0 + 16208 WT1 5448 TIP3 OH2 OT -0.834 15.9994 0 + 16209 WT1 5448 TIP3 H1 HT 0.417 1.008 0 + 16210 WT1 5448 TIP3 H2 HT 0.417 1.008 0 + 16211 WT1 5450 TIP3 OH2 OT -0.834 15.9994 0 + 16212 WT1 5450 TIP3 H1 HT 0.417 1.008 0 + 16213 WT1 5450 TIP3 H2 HT 0.417 1.008 0 + 16214 WT1 5452 TIP3 OH2 OT -0.834 15.9994 0 + 16215 WT1 5452 TIP3 H1 HT 0.417 1.008 0 + 16216 WT1 5452 TIP3 H2 HT 0.417 1.008 0 + 16217 WT1 5453 TIP3 OH2 OT -0.834 15.9994 0 + 16218 WT1 5453 TIP3 H1 HT 0.417 1.008 0 + 16219 WT1 5453 TIP3 H2 HT 0.417 1.008 0 + 16220 WT1 5454 TIP3 OH2 OT -0.834 15.9994 0 + 16221 WT1 5454 TIP3 H1 HT 0.417 1.008 0 + 16222 WT1 5454 TIP3 H2 HT 0.417 1.008 0 + 16223 WT1 5455 TIP3 OH2 OT -0.834 15.9994 0 + 16224 WT1 5455 TIP3 H1 HT 0.417 1.008 0 + 16225 WT1 5455 TIP3 H2 HT 0.417 1.008 0 + 16226 WT1 5458 TIP3 OH2 OT -0.834 15.9994 0 + 16227 WT1 5458 TIP3 H1 HT 0.417 1.008 0 + 16228 WT1 5458 TIP3 H2 HT 0.417 1.008 0 + 16229 WT1 5459 TIP3 OH2 OT -0.834 15.9994 0 + 16230 WT1 5459 TIP3 H1 HT 0.417 1.008 0 + 16231 WT1 5459 TIP3 H2 HT 0.417 1.008 0 + 16232 WT1 5460 TIP3 OH2 OT -0.834 15.9994 0 + 16233 WT1 5460 TIP3 H1 HT 0.417 1.008 0 + 16234 WT1 5460 TIP3 H2 HT 0.417 1.008 0 + 16235 WT1 5461 TIP3 OH2 OT -0.834 15.9994 0 + 16236 WT1 5461 TIP3 H1 HT 0.417 1.008 0 + 16237 WT1 5461 TIP3 H2 HT 0.417 1.008 0 + 16238 WT1 5462 TIP3 OH2 OT -0.834 15.9994 0 + 16239 WT1 5462 TIP3 H1 HT 0.417 1.008 0 + 16240 WT1 5462 TIP3 H2 HT 0.417 1.008 0 + 16241 WT1 5463 TIP3 OH2 OT -0.834 15.9994 0 + 16242 WT1 5463 TIP3 H1 HT 0.417 1.008 0 + 16243 WT1 5463 TIP3 H2 HT 0.417 1.008 0 + 16244 WT1 5464 TIP3 OH2 OT -0.834 15.9994 0 + 16245 WT1 5464 TIP3 H1 HT 0.417 1.008 0 + 16246 WT1 5464 TIP3 H2 HT 0.417 1.008 0 + 16247 WT1 5466 TIP3 OH2 OT -0.834 15.9994 0 + 16248 WT1 5466 TIP3 H1 HT 0.417 1.008 0 + 16249 WT1 5466 TIP3 H2 HT 0.417 1.008 0 + 16250 WT1 5469 TIP3 OH2 OT -0.834 15.9994 0 + 16251 WT1 5469 TIP3 H1 HT 0.417 1.008 0 + 16252 WT1 5469 TIP3 H2 HT 0.417 1.008 0 + 16253 WT1 5470 TIP3 OH2 OT -0.834 15.9994 0 + 16254 WT1 5470 TIP3 H1 HT 0.417 1.008 0 + 16255 WT1 5470 TIP3 H2 HT 0.417 1.008 0 + 16256 WT1 5472 TIP3 OH2 OT -0.834 15.9994 0 + 16257 WT1 5472 TIP3 H1 HT 0.417 1.008 0 + 16258 WT1 5472 TIP3 H2 HT 0.417 1.008 0 + 16259 WT1 5473 TIP3 OH2 OT -0.834 15.9994 0 + 16260 WT1 5473 TIP3 H1 HT 0.417 1.008 0 + 16261 WT1 5473 TIP3 H2 HT 0.417 1.008 0 + 16262 WT1 5474 TIP3 OH2 OT -0.834 15.9994 0 + 16263 WT1 5474 TIP3 H1 HT 0.417 1.008 0 + 16264 WT1 5474 TIP3 H2 HT 0.417 1.008 0 + 16265 WT1 5475 TIP3 OH2 OT -0.834 15.9994 0 + 16266 WT1 5475 TIP3 H1 HT 0.417 1.008 0 + 16267 WT1 5475 TIP3 H2 HT 0.417 1.008 0 + 16268 WT1 5476 TIP3 OH2 OT -0.834 15.9994 0 + 16269 WT1 5476 TIP3 H1 HT 0.417 1.008 0 + 16270 WT1 5476 TIP3 H2 HT 0.417 1.008 0 + 16271 WT1 5477 TIP3 OH2 OT -0.834 15.9994 0 + 16272 WT1 5477 TIP3 H1 HT 0.417 1.008 0 + 16273 WT1 5477 TIP3 H2 HT 0.417 1.008 0 + 16274 WT1 5478 TIP3 OH2 OT -0.834 15.9994 0 + 16275 WT1 5478 TIP3 H1 HT 0.417 1.008 0 + 16276 WT1 5478 TIP3 H2 HT 0.417 1.008 0 + 16277 WT1 5479 TIP3 OH2 OT -0.834 15.9994 0 + 16278 WT1 5479 TIP3 H1 HT 0.417 1.008 0 + 16279 WT1 5479 TIP3 H2 HT 0.417 1.008 0 + 16280 WT1 5480 TIP3 OH2 OT -0.834 15.9994 0 + 16281 WT1 5480 TIP3 H1 HT 0.417 1.008 0 + 16282 WT1 5480 TIP3 H2 HT 0.417 1.008 0 + 16283 WT1 5481 TIP3 OH2 OT -0.834 15.9994 0 + 16284 WT1 5481 TIP3 H1 HT 0.417 1.008 0 + 16285 WT1 5481 TIP3 H2 HT 0.417 1.008 0 + 16286 WT1 5482 TIP3 OH2 OT -0.834 15.9994 0 + 16287 WT1 5482 TIP3 H1 HT 0.417 1.008 0 + 16288 WT1 5482 TIP3 H2 HT 0.417 1.008 0 + 16289 WT1 5483 TIP3 OH2 OT -0.834 15.9994 0 + 16290 WT1 5483 TIP3 H1 HT 0.417 1.008 0 + 16291 WT1 5483 TIP3 H2 HT 0.417 1.008 0 + 16292 WT1 5484 TIP3 OH2 OT -0.834 15.9994 0 + 16293 WT1 5484 TIP3 H1 HT 0.417 1.008 0 + 16294 WT1 5484 TIP3 H2 HT 0.417 1.008 0 + 16295 WT1 5485 TIP3 OH2 OT -0.834 15.9994 0 + 16296 WT1 5485 TIP3 H1 HT 0.417 1.008 0 + 16297 WT1 5485 TIP3 H2 HT 0.417 1.008 0 + 16298 WT1 5486 TIP3 OH2 OT -0.834 15.9994 0 + 16299 WT1 5486 TIP3 H1 HT 0.417 1.008 0 + 16300 WT1 5486 TIP3 H2 HT 0.417 1.008 0 + 16301 WT1 5487 TIP3 OH2 OT -0.834 15.9994 0 + 16302 WT1 5487 TIP3 H1 HT 0.417 1.008 0 + 16303 WT1 5487 TIP3 H2 HT 0.417 1.008 0 + 16304 WT1 5488 TIP3 OH2 OT -0.834 15.9994 0 + 16305 WT1 5488 TIP3 H1 HT 0.417 1.008 0 + 16306 WT1 5488 TIP3 H2 HT 0.417 1.008 0 + 16307 WT1 5489 TIP3 OH2 OT -0.834 15.9994 0 + 16308 WT1 5489 TIP3 H1 HT 0.417 1.008 0 + 16309 WT1 5489 TIP3 H2 HT 0.417 1.008 0 + 16310 WT1 5491 TIP3 OH2 OT -0.834 15.9994 0 + 16311 WT1 5491 TIP3 H1 HT 0.417 1.008 0 + 16312 WT1 5491 TIP3 H2 HT 0.417 1.008 0 + 16313 WT1 5492 TIP3 OH2 OT -0.834 15.9994 0 + 16314 WT1 5492 TIP3 H1 HT 0.417 1.008 0 + 16315 WT1 5492 TIP3 H2 HT 0.417 1.008 0 + 16316 WT1 5493 TIP3 OH2 OT -0.834 15.9994 0 + 16317 WT1 5493 TIP3 H1 HT 0.417 1.008 0 + 16318 WT1 5493 TIP3 H2 HT 0.417 1.008 0 + 16319 WT1 5494 TIP3 OH2 OT -0.834 15.9994 0 + 16320 WT1 5494 TIP3 H1 HT 0.417 1.008 0 + 16321 WT1 5494 TIP3 H2 HT 0.417 1.008 0 + 16322 WT1 5495 TIP3 OH2 OT -0.834 15.9994 0 + 16323 WT1 5495 TIP3 H1 HT 0.417 1.008 0 + 16324 WT1 5495 TIP3 H2 HT 0.417 1.008 0 + 16325 WT1 5496 TIP3 OH2 OT -0.834 15.9994 0 + 16326 WT1 5496 TIP3 H1 HT 0.417 1.008 0 + 16327 WT1 5496 TIP3 H2 HT 0.417 1.008 0 + 16328 WT1 5497 TIP3 OH2 OT -0.834 15.9994 0 + 16329 WT1 5497 TIP3 H1 HT 0.417 1.008 0 + 16330 WT1 5497 TIP3 H2 HT 0.417 1.008 0 + 16331 WT1 5498 TIP3 OH2 OT -0.834 15.9994 0 + 16332 WT1 5498 TIP3 H1 HT 0.417 1.008 0 + 16333 WT1 5498 TIP3 H2 HT 0.417 1.008 0 + 16334 WT1 5499 TIP3 OH2 OT -0.834 15.9994 0 + 16335 WT1 5499 TIP3 H1 HT 0.417 1.008 0 + 16336 WT1 5499 TIP3 H2 HT 0.417 1.008 0 + 16337 WT1 5500 TIP3 OH2 OT -0.834 15.9994 0 + 16338 WT1 5500 TIP3 H1 HT 0.417 1.008 0 + 16339 WT1 5500 TIP3 H2 HT 0.417 1.008 0 + 16340 WT1 5503 TIP3 OH2 OT -0.834 15.9994 0 + 16341 WT1 5503 TIP3 H1 HT 0.417 1.008 0 + 16342 WT1 5503 TIP3 H2 HT 0.417 1.008 0 + 16343 WT1 5504 TIP3 OH2 OT -0.834 15.9994 0 + 16344 WT1 5504 TIP3 H1 HT 0.417 1.008 0 + 16345 WT1 5504 TIP3 H2 HT 0.417 1.008 0 + 16346 WT1 5505 TIP3 OH2 OT -0.834 15.9994 0 + 16347 WT1 5505 TIP3 H1 HT 0.417 1.008 0 + 16348 WT1 5505 TIP3 H2 HT 0.417 1.008 0 + 16349 WT1 5506 TIP3 OH2 OT -0.834 15.9994 0 + 16350 WT1 5506 TIP3 H1 HT 0.417 1.008 0 + 16351 WT1 5506 TIP3 H2 HT 0.417 1.008 0 + 16352 WT1 5507 TIP3 OH2 OT -0.834 15.9994 0 + 16353 WT1 5507 TIP3 H1 HT 0.417 1.008 0 + 16354 WT1 5507 TIP3 H2 HT 0.417 1.008 0 + 16355 WT1 5510 TIP3 OH2 OT -0.834 15.9994 0 + 16356 WT1 5510 TIP3 H1 HT 0.417 1.008 0 + 16357 WT1 5510 TIP3 H2 HT 0.417 1.008 0 + 16358 WT1 5511 TIP3 OH2 OT -0.834 15.9994 0 + 16359 WT1 5511 TIP3 H1 HT 0.417 1.008 0 + 16360 WT1 5511 TIP3 H2 HT 0.417 1.008 0 + 16361 WT1 5512 TIP3 OH2 OT -0.834 15.9994 0 + 16362 WT1 5512 TIP3 H1 HT 0.417 1.008 0 + 16363 WT1 5512 TIP3 H2 HT 0.417 1.008 0 + 16364 WT1 5514 TIP3 OH2 OT -0.834 15.9994 0 + 16365 WT1 5514 TIP3 H1 HT 0.417 1.008 0 + 16366 WT1 5514 TIP3 H2 HT 0.417 1.008 0 + 16367 WT1 5515 TIP3 OH2 OT -0.834 15.9994 0 + 16368 WT1 5515 TIP3 H1 HT 0.417 1.008 0 + 16369 WT1 5515 TIP3 H2 HT 0.417 1.008 0 + 16370 WT1 5516 TIP3 OH2 OT -0.834 15.9994 0 + 16371 WT1 5516 TIP3 H1 HT 0.417 1.008 0 + 16372 WT1 5516 TIP3 H2 HT 0.417 1.008 0 + 16373 WT1 5517 TIP3 OH2 OT -0.834 15.9994 0 + 16374 WT1 5517 TIP3 H1 HT 0.417 1.008 0 + 16375 WT1 5517 TIP3 H2 HT 0.417 1.008 0 + 16376 WT1 5519 TIP3 OH2 OT -0.834 15.9994 0 + 16377 WT1 5519 TIP3 H1 HT 0.417 1.008 0 + 16378 WT1 5519 TIP3 H2 HT 0.417 1.008 0 + 16379 WT1 5521 TIP3 OH2 OT -0.834 15.9994 0 + 16380 WT1 5521 TIP3 H1 HT 0.417 1.008 0 + 16381 WT1 5521 TIP3 H2 HT 0.417 1.008 0 + 16382 WT1 5522 TIP3 OH2 OT -0.834 15.9994 0 + 16383 WT1 5522 TIP3 H1 HT 0.417 1.008 0 + 16384 WT1 5522 TIP3 H2 HT 0.417 1.008 0 + 16385 WT1 5523 TIP3 OH2 OT -0.834 15.9994 0 + 16386 WT1 5523 TIP3 H1 HT 0.417 1.008 0 + 16387 WT1 5523 TIP3 H2 HT 0.417 1.008 0 + 16388 WT1 5524 TIP3 OH2 OT -0.834 15.9994 0 + 16389 WT1 5524 TIP3 H1 HT 0.417 1.008 0 + 16390 WT1 5524 TIP3 H2 HT 0.417 1.008 0 + 16391 WT1 5525 TIP3 OH2 OT -0.834 15.9994 0 + 16392 WT1 5525 TIP3 H1 HT 0.417 1.008 0 + 16393 WT1 5525 TIP3 H2 HT 0.417 1.008 0 + 16394 WT1 5526 TIP3 OH2 OT -0.834 15.9994 0 + 16395 WT1 5526 TIP3 H1 HT 0.417 1.008 0 + 16396 WT1 5526 TIP3 H2 HT 0.417 1.008 0 + 16397 WT1 5527 TIP3 OH2 OT -0.834 15.9994 0 + 16398 WT1 5527 TIP3 H1 HT 0.417 1.008 0 + 16399 WT1 5527 TIP3 H2 HT 0.417 1.008 0 + 16400 WT1 5528 TIP3 OH2 OT -0.834 15.9994 0 + 16401 WT1 5528 TIP3 H1 HT 0.417 1.008 0 + 16402 WT1 5528 TIP3 H2 HT 0.417 1.008 0 + 16403 WT1 5529 TIP3 OH2 OT -0.834 15.9994 0 + 16404 WT1 5529 TIP3 H1 HT 0.417 1.008 0 + 16405 WT1 5529 TIP3 H2 HT 0.417 1.008 0 + 16406 WT1 5530 TIP3 OH2 OT -0.834 15.9994 0 + 16407 WT1 5530 TIP3 H1 HT 0.417 1.008 0 + 16408 WT1 5530 TIP3 H2 HT 0.417 1.008 0 + 16409 WT1 5533 TIP3 OH2 OT -0.834 15.9994 0 + 16410 WT1 5533 TIP3 H1 HT 0.417 1.008 0 + 16411 WT1 5533 TIP3 H2 HT 0.417 1.008 0 + 16412 WT1 5536 TIP3 OH2 OT -0.834 15.9994 0 + 16413 WT1 5536 TIP3 H1 HT 0.417 1.008 0 + 16414 WT1 5536 TIP3 H2 HT 0.417 1.008 0 + 16415 WT1 5538 TIP3 OH2 OT -0.834 15.9994 0 + 16416 WT1 5538 TIP3 H1 HT 0.417 1.008 0 + 16417 WT1 5538 TIP3 H2 HT 0.417 1.008 0 + 16418 WT1 5539 TIP3 OH2 OT -0.834 15.9994 0 + 16419 WT1 5539 TIP3 H1 HT 0.417 1.008 0 + 16420 WT1 5539 TIP3 H2 HT 0.417 1.008 0 + 16421 WT1 5541 TIP3 OH2 OT -0.834 15.9994 0 + 16422 WT1 5541 TIP3 H1 HT 0.417 1.008 0 + 16423 WT1 5541 TIP3 H2 HT 0.417 1.008 0 + 16424 WT1 5542 TIP3 OH2 OT -0.834 15.9994 0 + 16425 WT1 5542 TIP3 H1 HT 0.417 1.008 0 + 16426 WT1 5542 TIP3 H2 HT 0.417 1.008 0 + 16427 WT1 5543 TIP3 OH2 OT -0.834 15.9994 0 + 16428 WT1 5543 TIP3 H1 HT 0.417 1.008 0 + 16429 WT1 5543 TIP3 H2 HT 0.417 1.008 0 + 16430 WT1 5544 TIP3 OH2 OT -0.834 15.9994 0 + 16431 WT1 5544 TIP3 H1 HT 0.417 1.008 0 + 16432 WT1 5544 TIP3 H2 HT 0.417 1.008 0 + 16433 WT1 5545 TIP3 OH2 OT -0.834 15.9994 0 + 16434 WT1 5545 TIP3 H1 HT 0.417 1.008 0 + 16435 WT1 5545 TIP3 H2 HT 0.417 1.008 0 + 16436 WT1 5546 TIP3 OH2 OT -0.834 15.9994 0 + 16437 WT1 5546 TIP3 H1 HT 0.417 1.008 0 + 16438 WT1 5546 TIP3 H2 HT 0.417 1.008 0 + 16439 WT1 5547 TIP3 OH2 OT -0.834 15.9994 0 + 16440 WT1 5547 TIP3 H1 HT 0.417 1.008 0 + 16441 WT1 5547 TIP3 H2 HT 0.417 1.008 0 + 16442 WT1 5548 TIP3 OH2 OT -0.834 15.9994 0 + 16443 WT1 5548 TIP3 H1 HT 0.417 1.008 0 + 16444 WT1 5548 TIP3 H2 HT 0.417 1.008 0 + 16445 WT1 5549 TIP3 OH2 OT -0.834 15.9994 0 + 16446 WT1 5549 TIP3 H1 HT 0.417 1.008 0 + 16447 WT1 5549 TIP3 H2 HT 0.417 1.008 0 + 16448 WT1 5550 TIP3 OH2 OT -0.834 15.9994 0 + 16449 WT1 5550 TIP3 H1 HT 0.417 1.008 0 + 16450 WT1 5550 TIP3 H2 HT 0.417 1.008 0 + 16451 WT1 5552 TIP3 OH2 OT -0.834 15.9994 0 + 16452 WT1 5552 TIP3 H1 HT 0.417 1.008 0 + 16453 WT1 5552 TIP3 H2 HT 0.417 1.008 0 + 16454 WT1 5553 TIP3 OH2 OT -0.834 15.9994 0 + 16455 WT1 5553 TIP3 H1 HT 0.417 1.008 0 + 16456 WT1 5553 TIP3 H2 HT 0.417 1.008 0 + 16457 WT1 5556 TIP3 OH2 OT -0.834 15.9994 0 + 16458 WT1 5556 TIP3 H1 HT 0.417 1.008 0 + 16459 WT1 5556 TIP3 H2 HT 0.417 1.008 0 + 16460 WT1 5558 TIP3 OH2 OT -0.834 15.9994 0 + 16461 WT1 5558 TIP3 H1 HT 0.417 1.008 0 + 16462 WT1 5558 TIP3 H2 HT 0.417 1.008 0 + 16463 WT1 5562 TIP3 OH2 OT -0.834 15.9994 0 + 16464 WT1 5562 TIP3 H1 HT 0.417 1.008 0 + 16465 WT1 5562 TIP3 H2 HT 0.417 1.008 0 + 16466 WT1 5563 TIP3 OH2 OT -0.834 15.9994 0 + 16467 WT1 5563 TIP3 H1 HT 0.417 1.008 0 + 16468 WT1 5563 TIP3 H2 HT 0.417 1.008 0 + 16469 WT1 5564 TIP3 OH2 OT -0.834 15.9994 0 + 16470 WT1 5564 TIP3 H1 HT 0.417 1.008 0 + 16471 WT1 5564 TIP3 H2 HT 0.417 1.008 0 + 16472 WT1 5565 TIP3 OH2 OT -0.834 15.9994 0 + 16473 WT1 5565 TIP3 H1 HT 0.417 1.008 0 + 16474 WT1 5565 TIP3 H2 HT 0.417 1.008 0 + 16475 WT1 5566 TIP3 OH2 OT -0.834 15.9994 0 + 16476 WT1 5566 TIP3 H1 HT 0.417 1.008 0 + 16477 WT1 5566 TIP3 H2 HT 0.417 1.008 0 + 16478 WT1 5567 TIP3 OH2 OT -0.834 15.9994 0 + 16479 WT1 5567 TIP3 H1 HT 0.417 1.008 0 + 16480 WT1 5567 TIP3 H2 HT 0.417 1.008 0 + 16481 WT1 5568 TIP3 OH2 OT -0.834 15.9994 0 + 16482 WT1 5568 TIP3 H1 HT 0.417 1.008 0 + 16483 WT1 5568 TIP3 H2 HT 0.417 1.008 0 + 16484 WT1 5569 TIP3 OH2 OT -0.834 15.9994 0 + 16485 WT1 5569 TIP3 H1 HT 0.417 1.008 0 + 16486 WT1 5569 TIP3 H2 HT 0.417 1.008 0 + 16487 WT1 5571 TIP3 OH2 OT -0.834 15.9994 0 + 16488 WT1 5571 TIP3 H1 HT 0.417 1.008 0 + 16489 WT1 5571 TIP3 H2 HT 0.417 1.008 0 + 16490 WT1 5573 TIP3 OH2 OT -0.834 15.9994 0 + 16491 WT1 5573 TIP3 H1 HT 0.417 1.008 0 + 16492 WT1 5573 TIP3 H2 HT 0.417 1.008 0 + 16493 WT1 5575 TIP3 OH2 OT -0.834 15.9994 0 + 16494 WT1 5575 TIP3 H1 HT 0.417 1.008 0 + 16495 WT1 5575 TIP3 H2 HT 0.417 1.008 0 + 16496 WT1 5576 TIP3 OH2 OT -0.834 15.9994 0 + 16497 WT1 5576 TIP3 H1 HT 0.417 1.008 0 + 16498 WT1 5576 TIP3 H2 HT 0.417 1.008 0 + 16499 WT1 5577 TIP3 OH2 OT -0.834 15.9994 0 + 16500 WT1 5577 TIP3 H1 HT 0.417 1.008 0 + 16501 WT1 5577 TIP3 H2 HT 0.417 1.008 0 + 16502 WT1 5578 TIP3 OH2 OT -0.834 15.9994 0 + 16503 WT1 5578 TIP3 H1 HT 0.417 1.008 0 + 16504 WT1 5578 TIP3 H2 HT 0.417 1.008 0 + 16505 WT1 5579 TIP3 OH2 OT -0.834 15.9994 0 + 16506 WT1 5579 TIP3 H1 HT 0.417 1.008 0 + 16507 WT1 5579 TIP3 H2 HT 0.417 1.008 0 + 16508 WT1 5580 TIP3 OH2 OT -0.834 15.9994 0 + 16509 WT1 5580 TIP3 H1 HT 0.417 1.008 0 + 16510 WT1 5580 TIP3 H2 HT 0.417 1.008 0 + 16511 WT1 5581 TIP3 OH2 OT -0.834 15.9994 0 + 16512 WT1 5581 TIP3 H1 HT 0.417 1.008 0 + 16513 WT1 5581 TIP3 H2 HT 0.417 1.008 0 + 16514 WT1 5582 TIP3 OH2 OT -0.834 15.9994 0 + 16515 WT1 5582 TIP3 H1 HT 0.417 1.008 0 + 16516 WT1 5582 TIP3 H2 HT 0.417 1.008 0 + 16517 WT1 5583 TIP3 OH2 OT -0.834 15.9994 0 + 16518 WT1 5583 TIP3 H1 HT 0.417 1.008 0 + 16519 WT1 5583 TIP3 H2 HT 0.417 1.008 0 + 16520 WT1 5584 TIP3 OH2 OT -0.834 15.9994 0 + 16521 WT1 5584 TIP3 H1 HT 0.417 1.008 0 + 16522 WT1 5584 TIP3 H2 HT 0.417 1.008 0 + 16523 WT1 5585 TIP3 OH2 OT -0.834 15.9994 0 + 16524 WT1 5585 TIP3 H1 HT 0.417 1.008 0 + 16525 WT1 5585 TIP3 H2 HT 0.417 1.008 0 + 16526 WT1 5586 TIP3 OH2 OT -0.834 15.9994 0 + 16527 WT1 5586 TIP3 H1 HT 0.417 1.008 0 + 16528 WT1 5586 TIP3 H2 HT 0.417 1.008 0 + 16529 WT1 5587 TIP3 OH2 OT -0.834 15.9994 0 + 16530 WT1 5587 TIP3 H1 HT 0.417 1.008 0 + 16531 WT1 5587 TIP3 H2 HT 0.417 1.008 0 + 16532 WT1 5588 TIP3 OH2 OT -0.834 15.9994 0 + 16533 WT1 5588 TIP3 H1 HT 0.417 1.008 0 + 16534 WT1 5588 TIP3 H2 HT 0.417 1.008 0 + 16535 WT1 5589 TIP3 OH2 OT -0.834 15.9994 0 + 16536 WT1 5589 TIP3 H1 HT 0.417 1.008 0 + 16537 WT1 5589 TIP3 H2 HT 0.417 1.008 0 + 16538 WT1 5590 TIP3 OH2 OT -0.834 15.9994 0 + 16539 WT1 5590 TIP3 H1 HT 0.417 1.008 0 + 16540 WT1 5590 TIP3 H2 HT 0.417 1.008 0 + 16541 WT1 5591 TIP3 OH2 OT -0.834 15.9994 0 + 16542 WT1 5591 TIP3 H1 HT 0.417 1.008 0 + 16543 WT1 5591 TIP3 H2 HT 0.417 1.008 0 + 16544 WT1 5592 TIP3 OH2 OT -0.834 15.9994 0 + 16545 WT1 5592 TIP3 H1 HT 0.417 1.008 0 + 16546 WT1 5592 TIP3 H2 HT 0.417 1.008 0 + 16547 WT1 5593 TIP3 OH2 OT -0.834 15.9994 0 + 16548 WT1 5593 TIP3 H1 HT 0.417 1.008 0 + 16549 WT1 5593 TIP3 H2 HT 0.417 1.008 0 + 16550 WT1 5595 TIP3 OH2 OT -0.834 15.9994 0 + 16551 WT1 5595 TIP3 H1 HT 0.417 1.008 0 + 16552 WT1 5595 TIP3 H2 HT 0.417 1.008 0 + 16553 WT1 5596 TIP3 OH2 OT -0.834 15.9994 0 + 16554 WT1 5596 TIP3 H1 HT 0.417 1.008 0 + 16555 WT1 5596 TIP3 H2 HT 0.417 1.008 0 + 16556 WT1 5597 TIP3 OH2 OT -0.834 15.9994 0 + 16557 WT1 5597 TIP3 H1 HT 0.417 1.008 0 + 16558 WT1 5597 TIP3 H2 HT 0.417 1.008 0 + 16559 WT1 5598 TIP3 OH2 OT -0.834 15.9994 0 + 16560 WT1 5598 TIP3 H1 HT 0.417 1.008 0 + 16561 WT1 5598 TIP3 H2 HT 0.417 1.008 0 + 16562 WT1 5599 TIP3 OH2 OT -0.834 15.9994 0 + 16563 WT1 5599 TIP3 H1 HT 0.417 1.008 0 + 16564 WT1 5599 TIP3 H2 HT 0.417 1.008 0 + 16565 WT1 5600 TIP3 OH2 OT -0.834 15.9994 0 + 16566 WT1 5600 TIP3 H1 HT 0.417 1.008 0 + 16567 WT1 5600 TIP3 H2 HT 0.417 1.008 0 + 16568 WT1 5601 TIP3 OH2 OT -0.834 15.9994 0 + 16569 WT1 5601 TIP3 H1 HT 0.417 1.008 0 + 16570 WT1 5601 TIP3 H2 HT 0.417 1.008 0 + 16571 WT1 5603 TIP3 OH2 OT -0.834 15.9994 0 + 16572 WT1 5603 TIP3 H1 HT 0.417 1.008 0 + 16573 WT1 5603 TIP3 H2 HT 0.417 1.008 0 + 16574 WT1 5605 TIP3 OH2 OT -0.834 15.9994 0 + 16575 WT1 5605 TIP3 H1 HT 0.417 1.008 0 + 16576 WT1 5605 TIP3 H2 HT 0.417 1.008 0 + 16577 WT1 5606 TIP3 OH2 OT -0.834 15.9994 0 + 16578 WT1 5606 TIP3 H1 HT 0.417 1.008 0 + 16579 WT1 5606 TIP3 H2 HT 0.417 1.008 0 + 16580 WT1 5607 TIP3 OH2 OT -0.834 15.9994 0 + 16581 WT1 5607 TIP3 H1 HT 0.417 1.008 0 + 16582 WT1 5607 TIP3 H2 HT 0.417 1.008 0 + 16583 WT1 5608 TIP3 OH2 OT -0.834 15.9994 0 + 16584 WT1 5608 TIP3 H1 HT 0.417 1.008 0 + 16585 WT1 5608 TIP3 H2 HT 0.417 1.008 0 + 16586 WT1 5609 TIP3 OH2 OT -0.834 15.9994 0 + 16587 WT1 5609 TIP3 H1 HT 0.417 1.008 0 + 16588 WT1 5609 TIP3 H2 HT 0.417 1.008 0 + 16589 WT1 5610 TIP3 OH2 OT -0.834 15.9994 0 + 16590 WT1 5610 TIP3 H1 HT 0.417 1.008 0 + 16591 WT1 5610 TIP3 H2 HT 0.417 1.008 0 + 16592 WT1 5612 TIP3 OH2 OT -0.834 15.9994 0 + 16593 WT1 5612 TIP3 H1 HT 0.417 1.008 0 + 16594 WT1 5612 TIP3 H2 HT 0.417 1.008 0 + 16595 WT1 5614 TIP3 OH2 OT -0.834 15.9994 0 + 16596 WT1 5614 TIP3 H1 HT 0.417 1.008 0 + 16597 WT1 5614 TIP3 H2 HT 0.417 1.008 0 + 16598 WT1 5615 TIP3 OH2 OT -0.834 15.9994 0 + 16599 WT1 5615 TIP3 H1 HT 0.417 1.008 0 + 16600 WT1 5615 TIP3 H2 HT 0.417 1.008 0 + 16601 WT1 5616 TIP3 OH2 OT -0.834 15.9994 0 + 16602 WT1 5616 TIP3 H1 HT 0.417 1.008 0 + 16603 WT1 5616 TIP3 H2 HT 0.417 1.008 0 + 16604 WT1 5618 TIP3 OH2 OT -0.834 15.9994 0 + 16605 WT1 5618 TIP3 H1 HT 0.417 1.008 0 + 16606 WT1 5618 TIP3 H2 HT 0.417 1.008 0 + 16607 WT1 5620 TIP3 OH2 OT -0.834 15.9994 0 + 16608 WT1 5620 TIP3 H1 HT 0.417 1.008 0 + 16609 WT1 5620 TIP3 H2 HT 0.417 1.008 0 + 16610 WT1 5621 TIP3 OH2 OT -0.834 15.9994 0 + 16611 WT1 5621 TIP3 H1 HT 0.417 1.008 0 + 16612 WT1 5621 TIP3 H2 HT 0.417 1.008 0 + 16613 WT1 5622 TIP3 OH2 OT -0.834 15.9994 0 + 16614 WT1 5622 TIP3 H1 HT 0.417 1.008 0 + 16615 WT1 5622 TIP3 H2 HT 0.417 1.008 0 + 16616 WT1 5624 TIP3 OH2 OT -0.834 15.9994 0 + 16617 WT1 5624 TIP3 H1 HT 0.417 1.008 0 + 16618 WT1 5624 TIP3 H2 HT 0.417 1.008 0 + 16619 WT1 5625 TIP3 OH2 OT -0.834 15.9994 0 + 16620 WT1 5625 TIP3 H1 HT 0.417 1.008 0 + 16621 WT1 5625 TIP3 H2 HT 0.417 1.008 0 + 16622 WT1 5626 TIP3 OH2 OT -0.834 15.9994 0 + 16623 WT1 5626 TIP3 H1 HT 0.417 1.008 0 + 16624 WT1 5626 TIP3 H2 HT 0.417 1.008 0 + 16625 WT1 5627 TIP3 OH2 OT -0.834 15.9994 0 + 16626 WT1 5627 TIP3 H1 HT 0.417 1.008 0 + 16627 WT1 5627 TIP3 H2 HT 0.417 1.008 0 + 16628 WT1 5628 TIP3 OH2 OT -0.834 15.9994 0 + 16629 WT1 5628 TIP3 H1 HT 0.417 1.008 0 + 16630 WT1 5628 TIP3 H2 HT 0.417 1.008 0 + 16631 WT1 5629 TIP3 OH2 OT -0.834 15.9994 0 + 16632 WT1 5629 TIP3 H1 HT 0.417 1.008 0 + 16633 WT1 5629 TIP3 H2 HT 0.417 1.008 0 + 16634 WT1 5630 TIP3 OH2 OT -0.834 15.9994 0 + 16635 WT1 5630 TIP3 H1 HT 0.417 1.008 0 + 16636 WT1 5630 TIP3 H2 HT 0.417 1.008 0 + 16637 WT1 5631 TIP3 OH2 OT -0.834 15.9994 0 + 16638 WT1 5631 TIP3 H1 HT 0.417 1.008 0 + 16639 WT1 5631 TIP3 H2 HT 0.417 1.008 0 + 16640 WT1 5632 TIP3 OH2 OT -0.834 15.9994 0 + 16641 WT1 5632 TIP3 H1 HT 0.417 1.008 0 + 16642 WT1 5632 TIP3 H2 HT 0.417 1.008 0 + 16643 WT1 5633 TIP3 OH2 OT -0.834 15.9994 0 + 16644 WT1 5633 TIP3 H1 HT 0.417 1.008 0 + 16645 WT1 5633 TIP3 H2 HT 0.417 1.008 0 + 16646 WT1 5634 TIP3 OH2 OT -0.834 15.9994 0 + 16647 WT1 5634 TIP3 H1 HT 0.417 1.008 0 + 16648 WT1 5634 TIP3 H2 HT 0.417 1.008 0 + 16649 WT1 5635 TIP3 OH2 OT -0.834 15.9994 0 + 16650 WT1 5635 TIP3 H1 HT 0.417 1.008 0 + 16651 WT1 5635 TIP3 H2 HT 0.417 1.008 0 + 16652 WT1 5636 TIP3 OH2 OT -0.834 15.9994 0 + 16653 WT1 5636 TIP3 H1 HT 0.417 1.008 0 + 16654 WT1 5636 TIP3 H2 HT 0.417 1.008 0 + 16655 WT1 5637 TIP3 OH2 OT -0.834 15.9994 0 + 16656 WT1 5637 TIP3 H1 HT 0.417 1.008 0 + 16657 WT1 5637 TIP3 H2 HT 0.417 1.008 0 + 16658 WT1 5639 TIP3 OH2 OT -0.834 15.9994 0 + 16659 WT1 5639 TIP3 H1 HT 0.417 1.008 0 + 16660 WT1 5639 TIP3 H2 HT 0.417 1.008 0 + 16661 WT1 5640 TIP3 OH2 OT -0.834 15.9994 0 + 16662 WT1 5640 TIP3 H1 HT 0.417 1.008 0 + 16663 WT1 5640 TIP3 H2 HT 0.417 1.008 0 + 16664 WT1 5642 TIP3 OH2 OT -0.834 15.9994 0 + 16665 WT1 5642 TIP3 H1 HT 0.417 1.008 0 + 16666 WT1 5642 TIP3 H2 HT 0.417 1.008 0 + 16667 WT1 5644 TIP3 OH2 OT -0.834 15.9994 0 + 16668 WT1 5644 TIP3 H1 HT 0.417 1.008 0 + 16669 WT1 5644 TIP3 H2 HT 0.417 1.008 0 + 16670 WT1 5645 TIP3 OH2 OT -0.834 15.9994 0 + 16671 WT1 5645 TIP3 H1 HT 0.417 1.008 0 + 16672 WT1 5645 TIP3 H2 HT 0.417 1.008 0 + 16673 WT1 5647 TIP3 OH2 OT -0.834 15.9994 0 + 16674 WT1 5647 TIP3 H1 HT 0.417 1.008 0 + 16675 WT1 5647 TIP3 H2 HT 0.417 1.008 0 + 16676 WT1 5648 TIP3 OH2 OT -0.834 15.9994 0 + 16677 WT1 5648 TIP3 H1 HT 0.417 1.008 0 + 16678 WT1 5648 TIP3 H2 HT 0.417 1.008 0 + 16679 WT1 5649 TIP3 OH2 OT -0.834 15.9994 0 + 16680 WT1 5649 TIP3 H1 HT 0.417 1.008 0 + 16681 WT1 5649 TIP3 H2 HT 0.417 1.008 0 + 16682 WT1 5650 TIP3 OH2 OT -0.834 15.9994 0 + 16683 WT1 5650 TIP3 H1 HT 0.417 1.008 0 + 16684 WT1 5650 TIP3 H2 HT 0.417 1.008 0 + 16685 WT1 5651 TIP3 OH2 OT -0.834 15.9994 0 + 16686 WT1 5651 TIP3 H1 HT 0.417 1.008 0 + 16687 WT1 5651 TIP3 H2 HT 0.417 1.008 0 + 16688 WT1 5652 TIP3 OH2 OT -0.834 15.9994 0 + 16689 WT1 5652 TIP3 H1 HT 0.417 1.008 0 + 16690 WT1 5652 TIP3 H2 HT 0.417 1.008 0 + 16691 WT1 5653 TIP3 OH2 OT -0.834 15.9994 0 + 16692 WT1 5653 TIP3 H1 HT 0.417 1.008 0 + 16693 WT1 5653 TIP3 H2 HT 0.417 1.008 0 + 16694 WT1 5654 TIP3 OH2 OT -0.834 15.9994 0 + 16695 WT1 5654 TIP3 H1 HT 0.417 1.008 0 + 16696 WT1 5654 TIP3 H2 HT 0.417 1.008 0 + 16697 WT1 5655 TIP3 OH2 OT -0.834 15.9994 0 + 16698 WT1 5655 TIP3 H1 HT 0.417 1.008 0 + 16699 WT1 5655 TIP3 H2 HT 0.417 1.008 0 + 16700 WT1 5656 TIP3 OH2 OT -0.834 15.9994 0 + 16701 WT1 5656 TIP3 H1 HT 0.417 1.008 0 + 16702 WT1 5656 TIP3 H2 HT 0.417 1.008 0 + 16703 WT1 5657 TIP3 OH2 OT -0.834 15.9994 0 + 16704 WT1 5657 TIP3 H1 HT 0.417 1.008 0 + 16705 WT1 5657 TIP3 H2 HT 0.417 1.008 0 + 16706 WT1 5659 TIP3 OH2 OT -0.834 15.9994 0 + 16707 WT1 5659 TIP3 H1 HT 0.417 1.008 0 + 16708 WT1 5659 TIP3 H2 HT 0.417 1.008 0 + 16709 WT1 5660 TIP3 OH2 OT -0.834 15.9994 0 + 16710 WT1 5660 TIP3 H1 HT 0.417 1.008 0 + 16711 WT1 5660 TIP3 H2 HT 0.417 1.008 0 + 16712 WT1 5663 TIP3 OH2 OT -0.834 15.9994 0 + 16713 WT1 5663 TIP3 H1 HT 0.417 1.008 0 + 16714 WT1 5663 TIP3 H2 HT 0.417 1.008 0 + 16715 WT1 5664 TIP3 OH2 OT -0.834 15.9994 0 + 16716 WT1 5664 TIP3 H1 HT 0.417 1.008 0 + 16717 WT1 5664 TIP3 H2 HT 0.417 1.008 0 + 16718 WT1 5665 TIP3 OH2 OT -0.834 15.9994 0 + 16719 WT1 5665 TIP3 H1 HT 0.417 1.008 0 + 16720 WT1 5665 TIP3 H2 HT 0.417 1.008 0 + 16721 WT1 5666 TIP3 OH2 OT -0.834 15.9994 0 + 16722 WT1 5666 TIP3 H1 HT 0.417 1.008 0 + 16723 WT1 5666 TIP3 H2 HT 0.417 1.008 0 + 16724 WT1 5668 TIP3 OH2 OT -0.834 15.9994 0 + 16725 WT1 5668 TIP3 H1 HT 0.417 1.008 0 + 16726 WT1 5668 TIP3 H2 HT 0.417 1.008 0 + 16727 WT1 5669 TIP3 OH2 OT -0.834 15.9994 0 + 16728 WT1 5669 TIP3 H1 HT 0.417 1.008 0 + 16729 WT1 5669 TIP3 H2 HT 0.417 1.008 0 + 16730 WT1 5670 TIP3 OH2 OT -0.834 15.9994 0 + 16731 WT1 5670 TIP3 H1 HT 0.417 1.008 0 + 16732 WT1 5670 TIP3 H2 HT 0.417 1.008 0 + 16733 WT1 5671 TIP3 OH2 OT -0.834 15.9994 0 + 16734 WT1 5671 TIP3 H1 HT 0.417 1.008 0 + 16735 WT1 5671 TIP3 H2 HT 0.417 1.008 0 + 16736 WT1 5673 TIP3 OH2 OT -0.834 15.9994 0 + 16737 WT1 5673 TIP3 H1 HT 0.417 1.008 0 + 16738 WT1 5673 TIP3 H2 HT 0.417 1.008 0 + 16739 WT1 5674 TIP3 OH2 OT -0.834 15.9994 0 + 16740 WT1 5674 TIP3 H1 HT 0.417 1.008 0 + 16741 WT1 5674 TIP3 H2 HT 0.417 1.008 0 + 16742 WT1 5675 TIP3 OH2 OT -0.834 15.9994 0 + 16743 WT1 5675 TIP3 H1 HT 0.417 1.008 0 + 16744 WT1 5675 TIP3 H2 HT 0.417 1.008 0 + 16745 WT1 5676 TIP3 OH2 OT -0.834 15.9994 0 + 16746 WT1 5676 TIP3 H1 HT 0.417 1.008 0 + 16747 WT1 5676 TIP3 H2 HT 0.417 1.008 0 + 16748 WT1 5677 TIP3 OH2 OT -0.834 15.9994 0 + 16749 WT1 5677 TIP3 H1 HT 0.417 1.008 0 + 16750 WT1 5677 TIP3 H2 HT 0.417 1.008 0 + 16751 WT1 5678 TIP3 OH2 OT -0.834 15.9994 0 + 16752 WT1 5678 TIP3 H1 HT 0.417 1.008 0 + 16753 WT1 5678 TIP3 H2 HT 0.417 1.008 0 + 16754 WT1 5679 TIP3 OH2 OT -0.834 15.9994 0 + 16755 WT1 5679 TIP3 H1 HT 0.417 1.008 0 + 16756 WT1 5679 TIP3 H2 HT 0.417 1.008 0 + 16757 WT1 5680 TIP3 OH2 OT -0.834 15.9994 0 + 16758 WT1 5680 TIP3 H1 HT 0.417 1.008 0 + 16759 WT1 5680 TIP3 H2 HT 0.417 1.008 0 + 16760 WT1 5683 TIP3 OH2 OT -0.834 15.9994 0 + 16761 WT1 5683 TIP3 H1 HT 0.417 1.008 0 + 16762 WT1 5683 TIP3 H2 HT 0.417 1.008 0 + 16763 WT1 5685 TIP3 OH2 OT -0.834 15.9994 0 + 16764 WT1 5685 TIP3 H1 HT 0.417 1.008 0 + 16765 WT1 5685 TIP3 H2 HT 0.417 1.008 0 + 16766 WT1 5686 TIP3 OH2 OT -0.834 15.9994 0 + 16767 WT1 5686 TIP3 H1 HT 0.417 1.008 0 + 16768 WT1 5686 TIP3 H2 HT 0.417 1.008 0 + 16769 WT1 5687 TIP3 OH2 OT -0.834 15.9994 0 + 16770 WT1 5687 TIP3 H1 HT 0.417 1.008 0 + 16771 WT1 5687 TIP3 H2 HT 0.417 1.008 0 + 16772 WT1 5688 TIP3 OH2 OT -0.834 15.9994 0 + 16773 WT1 5688 TIP3 H1 HT 0.417 1.008 0 + 16774 WT1 5688 TIP3 H2 HT 0.417 1.008 0 + 16775 WT1 5689 TIP3 OH2 OT -0.834 15.9994 0 + 16776 WT1 5689 TIP3 H1 HT 0.417 1.008 0 + 16777 WT1 5689 TIP3 H2 HT 0.417 1.008 0 + 16778 WT1 5690 TIP3 OH2 OT -0.834 15.9994 0 + 16779 WT1 5690 TIP3 H1 HT 0.417 1.008 0 + 16780 WT1 5690 TIP3 H2 HT 0.417 1.008 0 + 16781 WT1 5691 TIP3 OH2 OT -0.834 15.9994 0 + 16782 WT1 5691 TIP3 H1 HT 0.417 1.008 0 + 16783 WT1 5691 TIP3 H2 HT 0.417 1.008 0 + 16784 WT1 5692 TIP3 OH2 OT -0.834 15.9994 0 + 16785 WT1 5692 TIP3 H1 HT 0.417 1.008 0 + 16786 WT1 5692 TIP3 H2 HT 0.417 1.008 0 + 16787 WT1 5693 TIP3 OH2 OT -0.834 15.9994 0 + 16788 WT1 5693 TIP3 H1 HT 0.417 1.008 0 + 16789 WT1 5693 TIP3 H2 HT 0.417 1.008 0 + 16790 WT1 5694 TIP3 OH2 OT -0.834 15.9994 0 + 16791 WT1 5694 TIP3 H1 HT 0.417 1.008 0 + 16792 WT1 5694 TIP3 H2 HT 0.417 1.008 0 + 16793 WT1 5695 TIP3 OH2 OT -0.834 15.9994 0 + 16794 WT1 5695 TIP3 H1 HT 0.417 1.008 0 + 16795 WT1 5695 TIP3 H2 HT 0.417 1.008 0 + 16796 WT1 5696 TIP3 OH2 OT -0.834 15.9994 0 + 16797 WT1 5696 TIP3 H1 HT 0.417 1.008 0 + 16798 WT1 5696 TIP3 H2 HT 0.417 1.008 0 + 16799 WT1 5697 TIP3 OH2 OT -0.834 15.9994 0 + 16800 WT1 5697 TIP3 H1 HT 0.417 1.008 0 + 16801 WT1 5697 TIP3 H2 HT 0.417 1.008 0 + 16802 WT1 5698 TIP3 OH2 OT -0.834 15.9994 0 + 16803 WT1 5698 TIP3 H1 HT 0.417 1.008 0 + 16804 WT1 5698 TIP3 H2 HT 0.417 1.008 0 + 16805 WT1 5699 TIP3 OH2 OT -0.834 15.9994 0 + 16806 WT1 5699 TIP3 H1 HT 0.417 1.008 0 + 16807 WT1 5699 TIP3 H2 HT 0.417 1.008 0 + 16808 WT1 5700 TIP3 OH2 OT -0.834 15.9994 0 + 16809 WT1 5700 TIP3 H1 HT 0.417 1.008 0 + 16810 WT1 5700 TIP3 H2 HT 0.417 1.008 0 + 16811 WT1 5701 TIP3 OH2 OT -0.834 15.9994 0 + 16812 WT1 5701 TIP3 H1 HT 0.417 1.008 0 + 16813 WT1 5701 TIP3 H2 HT 0.417 1.008 0 + 16814 WT1 5702 TIP3 OH2 OT -0.834 15.9994 0 + 16815 WT1 5702 TIP3 H1 HT 0.417 1.008 0 + 16816 WT1 5702 TIP3 H2 HT 0.417 1.008 0 + 16817 WT1 5703 TIP3 OH2 OT -0.834 15.9994 0 + 16818 WT1 5703 TIP3 H1 HT 0.417 1.008 0 + 16819 WT1 5703 TIP3 H2 HT 0.417 1.008 0 + 16820 WT1 5704 TIP3 OH2 OT -0.834 15.9994 0 + 16821 WT1 5704 TIP3 H1 HT 0.417 1.008 0 + 16822 WT1 5704 TIP3 H2 HT 0.417 1.008 0 + 16823 WT1 5705 TIP3 OH2 OT -0.834 15.9994 0 + 16824 WT1 5705 TIP3 H1 HT 0.417 1.008 0 + 16825 WT1 5705 TIP3 H2 HT 0.417 1.008 0 + 16826 WT1 5706 TIP3 OH2 OT -0.834 15.9994 0 + 16827 WT1 5706 TIP3 H1 HT 0.417 1.008 0 + 16828 WT1 5706 TIP3 H2 HT 0.417 1.008 0 + 16829 WT1 5707 TIP3 OH2 OT -0.834 15.9994 0 + 16830 WT1 5707 TIP3 H1 HT 0.417 1.008 0 + 16831 WT1 5707 TIP3 H2 HT 0.417 1.008 0 + 16832 WT1 5708 TIP3 OH2 OT -0.834 15.9994 0 + 16833 WT1 5708 TIP3 H1 HT 0.417 1.008 0 + 16834 WT1 5708 TIP3 H2 HT 0.417 1.008 0 + 16835 WT1 5709 TIP3 OH2 OT -0.834 15.9994 0 + 16836 WT1 5709 TIP3 H1 HT 0.417 1.008 0 + 16837 WT1 5709 TIP3 H2 HT 0.417 1.008 0 + 16838 WT1 5710 TIP3 OH2 OT -0.834 15.9994 0 + 16839 WT1 5710 TIP3 H1 HT 0.417 1.008 0 + 16840 WT1 5710 TIP3 H2 HT 0.417 1.008 0 + 16841 WT1 5711 TIP3 OH2 OT -0.834 15.9994 0 + 16842 WT1 5711 TIP3 H1 HT 0.417 1.008 0 + 16843 WT1 5711 TIP3 H2 HT 0.417 1.008 0 + 16844 WT1 5712 TIP3 OH2 OT -0.834 15.9994 0 + 16845 WT1 5712 TIP3 H1 HT 0.417 1.008 0 + 16846 WT1 5712 TIP3 H2 HT 0.417 1.008 0 + 16847 WT1 5713 TIP3 OH2 OT -0.834 15.9994 0 + 16848 WT1 5713 TIP3 H1 HT 0.417 1.008 0 + 16849 WT1 5713 TIP3 H2 HT 0.417 1.008 0 + 16850 WT1 5714 TIP3 OH2 OT -0.834 15.9994 0 + 16851 WT1 5714 TIP3 H1 HT 0.417 1.008 0 + 16852 WT1 5714 TIP3 H2 HT 0.417 1.008 0 + 16853 WT1 5716 TIP3 OH2 OT -0.834 15.9994 0 + 16854 WT1 5716 TIP3 H1 HT 0.417 1.008 0 + 16855 WT1 5716 TIP3 H2 HT 0.417 1.008 0 + 16856 WT1 5717 TIP3 OH2 OT -0.834 15.9994 0 + 16857 WT1 5717 TIP3 H1 HT 0.417 1.008 0 + 16858 WT1 5717 TIP3 H2 HT 0.417 1.008 0 + 16859 WT1 5719 TIP3 OH2 OT -0.834 15.9994 0 + 16860 WT1 5719 TIP3 H1 HT 0.417 1.008 0 + 16861 WT1 5719 TIP3 H2 HT 0.417 1.008 0 + 16862 WT1 5720 TIP3 OH2 OT -0.834 15.9994 0 + 16863 WT1 5720 TIP3 H1 HT 0.417 1.008 0 + 16864 WT1 5720 TIP3 H2 HT 0.417 1.008 0 + 16865 WT1 5721 TIP3 OH2 OT -0.834 15.9994 0 + 16866 WT1 5721 TIP3 H1 HT 0.417 1.008 0 + 16867 WT1 5721 TIP3 H2 HT 0.417 1.008 0 + 16868 WT1 5722 TIP3 OH2 OT -0.834 15.9994 0 + 16869 WT1 5722 TIP3 H1 HT 0.417 1.008 0 + 16870 WT1 5722 TIP3 H2 HT 0.417 1.008 0 + 16871 WT1 5723 TIP3 OH2 OT -0.834 15.9994 0 + 16872 WT1 5723 TIP3 H1 HT 0.417 1.008 0 + 16873 WT1 5723 TIP3 H2 HT 0.417 1.008 0 + 16874 WT1 5724 TIP3 OH2 OT -0.834 15.9994 0 + 16875 WT1 5724 TIP3 H1 HT 0.417 1.008 0 + 16876 WT1 5724 TIP3 H2 HT 0.417 1.008 0 + 16877 WT1 5726 TIP3 OH2 OT -0.834 15.9994 0 + 16878 WT1 5726 TIP3 H1 HT 0.417 1.008 0 + 16879 WT1 5726 TIP3 H2 HT 0.417 1.008 0 + 16880 WT1 5727 TIP3 OH2 OT -0.834 15.9994 0 + 16881 WT1 5727 TIP3 H1 HT 0.417 1.008 0 + 16882 WT1 5727 TIP3 H2 HT 0.417 1.008 0 + 16883 WT1 5728 TIP3 OH2 OT -0.834 15.9994 0 + 16884 WT1 5728 TIP3 H1 HT 0.417 1.008 0 + 16885 WT1 5728 TIP3 H2 HT 0.417 1.008 0 + 16886 WT1 5729 TIP3 OH2 OT -0.834 15.9994 0 + 16887 WT1 5729 TIP3 H1 HT 0.417 1.008 0 + 16888 WT1 5729 TIP3 H2 HT 0.417 1.008 0 + 16889 WT1 5730 TIP3 OH2 OT -0.834 15.9994 0 + 16890 WT1 5730 TIP3 H1 HT 0.417 1.008 0 + 16891 WT1 5730 TIP3 H2 HT 0.417 1.008 0 + 16892 WT1 5731 TIP3 OH2 OT -0.834 15.9994 0 + 16893 WT1 5731 TIP3 H1 HT 0.417 1.008 0 + 16894 WT1 5731 TIP3 H2 HT 0.417 1.008 0 + 16895 WT1 5732 TIP3 OH2 OT -0.834 15.9994 0 + 16896 WT1 5732 TIP3 H1 HT 0.417 1.008 0 + 16897 WT1 5732 TIP3 H2 HT 0.417 1.008 0 + 16898 WT1 5733 TIP3 OH2 OT -0.834 15.9994 0 + 16899 WT1 5733 TIP3 H1 HT 0.417 1.008 0 + 16900 WT1 5733 TIP3 H2 HT 0.417 1.008 0 + 16901 WT1 5734 TIP3 OH2 OT -0.834 15.9994 0 + 16902 WT1 5734 TIP3 H1 HT 0.417 1.008 0 + 16903 WT1 5734 TIP3 H2 HT 0.417 1.008 0 + 16904 WT1 5735 TIP3 OH2 OT -0.834 15.9994 0 + 16905 WT1 5735 TIP3 H1 HT 0.417 1.008 0 + 16906 WT1 5735 TIP3 H2 HT 0.417 1.008 0 + 16907 WT1 5736 TIP3 OH2 OT -0.834 15.9994 0 + 16908 WT1 5736 TIP3 H1 HT 0.417 1.008 0 + 16909 WT1 5736 TIP3 H2 HT 0.417 1.008 0 + 16910 WT1 5737 TIP3 OH2 OT -0.834 15.9994 0 + 16911 WT1 5737 TIP3 H1 HT 0.417 1.008 0 + 16912 WT1 5737 TIP3 H2 HT 0.417 1.008 0 + 16913 WT1 5738 TIP3 OH2 OT -0.834 15.9994 0 + 16914 WT1 5738 TIP3 H1 HT 0.417 1.008 0 + 16915 WT1 5738 TIP3 H2 HT 0.417 1.008 0 + 16916 WT1 5739 TIP3 OH2 OT -0.834 15.9994 0 + 16917 WT1 5739 TIP3 H1 HT 0.417 1.008 0 + 16918 WT1 5739 TIP3 H2 HT 0.417 1.008 0 + 16919 WT1 5740 TIP3 OH2 OT -0.834 15.9994 0 + 16920 WT1 5740 TIP3 H1 HT 0.417 1.008 0 + 16921 WT1 5740 TIP3 H2 HT 0.417 1.008 0 + 16922 WT1 5741 TIP3 OH2 OT -0.834 15.9994 0 + 16923 WT1 5741 TIP3 H1 HT 0.417 1.008 0 + 16924 WT1 5741 TIP3 H2 HT 0.417 1.008 0 + 16925 WT1 5742 TIP3 OH2 OT -0.834 15.9994 0 + 16926 WT1 5742 TIP3 H1 HT 0.417 1.008 0 + 16927 WT1 5742 TIP3 H2 HT 0.417 1.008 0 + 16928 WT1 5743 TIP3 OH2 OT -0.834 15.9994 0 + 16929 WT1 5743 TIP3 H1 HT 0.417 1.008 0 + 16930 WT1 5743 TIP3 H2 HT 0.417 1.008 0 + 16931 WT1 5744 TIP3 OH2 OT -0.834 15.9994 0 + 16932 WT1 5744 TIP3 H1 HT 0.417 1.008 0 + 16933 WT1 5744 TIP3 H2 HT 0.417 1.008 0 + 16934 WT1 5745 TIP3 OH2 OT -0.834 15.9994 0 + 16935 WT1 5745 TIP3 H1 HT 0.417 1.008 0 + 16936 WT1 5745 TIP3 H2 HT 0.417 1.008 0 + 16937 WT1 5746 TIP3 OH2 OT -0.834 15.9994 0 + 16938 WT1 5746 TIP3 H1 HT 0.417 1.008 0 + 16939 WT1 5746 TIP3 H2 HT 0.417 1.008 0 + 16940 WT1 5747 TIP3 OH2 OT -0.834 15.9994 0 + 16941 WT1 5747 TIP3 H1 HT 0.417 1.008 0 + 16942 WT1 5747 TIP3 H2 HT 0.417 1.008 0 + 16943 WT1 5748 TIP3 OH2 OT -0.834 15.9994 0 + 16944 WT1 5748 TIP3 H1 HT 0.417 1.008 0 + 16945 WT1 5748 TIP3 H2 HT 0.417 1.008 0 + 16946 WT1 5749 TIP3 OH2 OT -0.834 15.9994 0 + 16947 WT1 5749 TIP3 H1 HT 0.417 1.008 0 + 16948 WT1 5749 TIP3 H2 HT 0.417 1.008 0 + 16949 WT1 5750 TIP3 OH2 OT -0.834 15.9994 0 + 16950 WT1 5750 TIP3 H1 HT 0.417 1.008 0 + 16951 WT1 5750 TIP3 H2 HT 0.417 1.008 0 + 16952 WT1 5751 TIP3 OH2 OT -0.834 15.9994 0 + 16953 WT1 5751 TIP3 H1 HT 0.417 1.008 0 + 16954 WT1 5751 TIP3 H2 HT 0.417 1.008 0 + 16955 WT1 5752 TIP3 OH2 OT -0.834 15.9994 0 + 16956 WT1 5752 TIP3 H1 HT 0.417 1.008 0 + 16957 WT1 5752 TIP3 H2 HT 0.417 1.008 0 + 16958 WT1 5753 TIP3 OH2 OT -0.834 15.9994 0 + 16959 WT1 5753 TIP3 H1 HT 0.417 1.008 0 + 16960 WT1 5753 TIP3 H2 HT 0.417 1.008 0 + 16961 WT1 5754 TIP3 OH2 OT -0.834 15.9994 0 + 16962 WT1 5754 TIP3 H1 HT 0.417 1.008 0 + 16963 WT1 5754 TIP3 H2 HT 0.417 1.008 0 + 16964 WT1 5755 TIP3 OH2 OT -0.834 15.9994 0 + 16965 WT1 5755 TIP3 H1 HT 0.417 1.008 0 + 16966 WT1 5755 TIP3 H2 HT 0.417 1.008 0 + 16967 WT1 5756 TIP3 OH2 OT -0.834 15.9994 0 + 16968 WT1 5756 TIP3 H1 HT 0.417 1.008 0 + 16969 WT1 5756 TIP3 H2 HT 0.417 1.008 0 + 16970 WT1 5757 TIP3 OH2 OT -0.834 15.9994 0 + 16971 WT1 5757 TIP3 H1 HT 0.417 1.008 0 + 16972 WT1 5757 TIP3 H2 HT 0.417 1.008 0 + 16973 WT1 5758 TIP3 OH2 OT -0.834 15.9994 0 + 16974 WT1 5758 TIP3 H1 HT 0.417 1.008 0 + 16975 WT1 5758 TIP3 H2 HT 0.417 1.008 0 + 16976 WT1 5759 TIP3 OH2 OT -0.834 15.9994 0 + 16977 WT1 5759 TIP3 H1 HT 0.417 1.008 0 + 16978 WT1 5759 TIP3 H2 HT 0.417 1.008 0 + 16979 WT1 5760 TIP3 OH2 OT -0.834 15.9994 0 + 16980 WT1 5760 TIP3 H1 HT 0.417 1.008 0 + 16981 WT1 5760 TIP3 H2 HT 0.417 1.008 0 + 16982 WT1 5761 TIP3 OH2 OT -0.834 15.9994 0 + 16983 WT1 5761 TIP3 H1 HT 0.417 1.008 0 + 16984 WT1 5761 TIP3 H2 HT 0.417 1.008 0 + 16985 WT1 5762 TIP3 OH2 OT -0.834 15.9994 0 + 16986 WT1 5762 TIP3 H1 HT 0.417 1.008 0 + 16987 WT1 5762 TIP3 H2 HT 0.417 1.008 0 + 16988 WT1 5763 TIP3 OH2 OT -0.834 15.9994 0 + 16989 WT1 5763 TIP3 H1 HT 0.417 1.008 0 + 16990 WT1 5763 TIP3 H2 HT 0.417 1.008 0 + 16991 WT1 5764 TIP3 OH2 OT -0.834 15.9994 0 + 16992 WT1 5764 TIP3 H1 HT 0.417 1.008 0 + 16993 WT1 5764 TIP3 H2 HT 0.417 1.008 0 + 16994 WT1 5765 TIP3 OH2 OT -0.834 15.9994 0 + 16995 WT1 5765 TIP3 H1 HT 0.417 1.008 0 + 16996 WT1 5765 TIP3 H2 HT 0.417 1.008 0 + 16997 WT1 5766 TIP3 OH2 OT -0.834 15.9994 0 + 16998 WT1 5766 TIP3 H1 HT 0.417 1.008 0 + 16999 WT1 5766 TIP3 H2 HT 0.417 1.008 0 + 17000 WT1 5767 TIP3 OH2 OT -0.834 15.9994 0 + 17001 WT1 5767 TIP3 H1 HT 0.417 1.008 0 + 17002 WT1 5767 TIP3 H2 HT 0.417 1.008 0 + 17003 WT1 5768 TIP3 OH2 OT -0.834 15.9994 0 + 17004 WT1 5768 TIP3 H1 HT 0.417 1.008 0 + 17005 WT1 5768 TIP3 H2 HT 0.417 1.008 0 + 17006 WT1 5769 TIP3 OH2 OT -0.834 15.9994 0 + 17007 WT1 5769 TIP3 H1 HT 0.417 1.008 0 + 17008 WT1 5769 TIP3 H2 HT 0.417 1.008 0 + 17009 WT1 5770 TIP3 OH2 OT -0.834 15.9994 0 + 17010 WT1 5770 TIP3 H1 HT 0.417 1.008 0 + 17011 WT1 5770 TIP3 H2 HT 0.417 1.008 0 + 17012 WT1 5771 TIP3 OH2 OT -0.834 15.9994 0 + 17013 WT1 5771 TIP3 H1 HT 0.417 1.008 0 + 17014 WT1 5771 TIP3 H2 HT 0.417 1.008 0 + 17015 WT1 5772 TIP3 OH2 OT -0.834 15.9994 0 + 17016 WT1 5772 TIP3 H1 HT 0.417 1.008 0 + 17017 WT1 5772 TIP3 H2 HT 0.417 1.008 0 + 17018 WT1 5773 TIP3 OH2 OT -0.834 15.9994 0 + 17019 WT1 5773 TIP3 H1 HT 0.417 1.008 0 + 17020 WT1 5773 TIP3 H2 HT 0.417 1.008 0 + 17021 WT1 5774 TIP3 OH2 OT -0.834 15.9994 0 + 17022 WT1 5774 TIP3 H1 HT 0.417 1.008 0 + 17023 WT1 5774 TIP3 H2 HT 0.417 1.008 0 + 17024 WT1 5775 TIP3 OH2 OT -0.834 15.9994 0 + 17025 WT1 5775 TIP3 H1 HT 0.417 1.008 0 + 17026 WT1 5775 TIP3 H2 HT 0.417 1.008 0 + 17027 WT1 5776 TIP3 OH2 OT -0.834 15.9994 0 + 17028 WT1 5776 TIP3 H1 HT 0.417 1.008 0 + 17029 WT1 5776 TIP3 H2 HT 0.417 1.008 0 + 17030 WT1 5777 TIP3 OH2 OT -0.834 15.9994 0 + 17031 WT1 5777 TIP3 H1 HT 0.417 1.008 0 + 17032 WT1 5777 TIP3 H2 HT 0.417 1.008 0 + 17033 WT1 5778 TIP3 OH2 OT -0.834 15.9994 0 + 17034 WT1 5778 TIP3 H1 HT 0.417 1.008 0 + 17035 WT1 5778 TIP3 H2 HT 0.417 1.008 0 + 17036 WT1 5779 TIP3 OH2 OT -0.834 15.9994 0 + 17037 WT1 5779 TIP3 H1 HT 0.417 1.008 0 + 17038 WT1 5779 TIP3 H2 HT 0.417 1.008 0 + 17039 WT1 5780 TIP3 OH2 OT -0.834 15.9994 0 + 17040 WT1 5780 TIP3 H1 HT 0.417 1.008 0 + 17041 WT1 5780 TIP3 H2 HT 0.417 1.008 0 + 17042 WT1 5781 TIP3 OH2 OT -0.834 15.9994 0 + 17043 WT1 5781 TIP3 H1 HT 0.417 1.008 0 + 17044 WT1 5781 TIP3 H2 HT 0.417 1.008 0 + 17045 WT1 5782 TIP3 OH2 OT -0.834 15.9994 0 + 17046 WT1 5782 TIP3 H1 HT 0.417 1.008 0 + 17047 WT1 5782 TIP3 H2 HT 0.417 1.008 0 + 17048 WT1 5783 TIP3 OH2 OT -0.834 15.9994 0 + 17049 WT1 5783 TIP3 H1 HT 0.417 1.008 0 + 17050 WT1 5783 TIP3 H2 HT 0.417 1.008 0 + 17051 WT1 5784 TIP3 OH2 OT -0.834 15.9994 0 + 17052 WT1 5784 TIP3 H1 HT 0.417 1.008 0 + 17053 WT1 5784 TIP3 H2 HT 0.417 1.008 0 + 17054 WT1 5785 TIP3 OH2 OT -0.834 15.9994 0 + 17055 WT1 5785 TIP3 H1 HT 0.417 1.008 0 + 17056 WT1 5785 TIP3 H2 HT 0.417 1.008 0 + 17057 WT1 5786 TIP3 OH2 OT -0.834 15.9994 0 + 17058 WT1 5786 TIP3 H1 HT 0.417 1.008 0 + 17059 WT1 5786 TIP3 H2 HT 0.417 1.008 0 + 17060 WT1 5787 TIP3 OH2 OT -0.834 15.9994 0 + 17061 WT1 5787 TIP3 H1 HT 0.417 1.008 0 + 17062 WT1 5787 TIP3 H2 HT 0.417 1.008 0 + 17063 WT1 5788 TIP3 OH2 OT -0.834 15.9994 0 + 17064 WT1 5788 TIP3 H1 HT 0.417 1.008 0 + 17065 WT1 5788 TIP3 H2 HT 0.417 1.008 0 + 17066 WT1 5789 TIP3 OH2 OT -0.834 15.9994 0 + 17067 WT1 5789 TIP3 H1 HT 0.417 1.008 0 + 17068 WT1 5789 TIP3 H2 HT 0.417 1.008 0 + 17069 WT1 5790 TIP3 OH2 OT -0.834 15.9994 0 + 17070 WT1 5790 TIP3 H1 HT 0.417 1.008 0 + 17071 WT1 5790 TIP3 H2 HT 0.417 1.008 0 + 17072 WT1 5791 TIP3 OH2 OT -0.834 15.9994 0 + 17073 WT1 5791 TIP3 H1 HT 0.417 1.008 0 + 17074 WT1 5791 TIP3 H2 HT 0.417 1.008 0 + 17075 WT1 5792 TIP3 OH2 OT -0.834 15.9994 0 + 17076 WT1 5792 TIP3 H1 HT 0.417 1.008 0 + 17077 WT1 5792 TIP3 H2 HT 0.417 1.008 0 + 17078 WT1 5793 TIP3 OH2 OT -0.834 15.9994 0 + 17079 WT1 5793 TIP3 H1 HT 0.417 1.008 0 + 17080 WT1 5793 TIP3 H2 HT 0.417 1.008 0 + 17081 WT1 5794 TIP3 OH2 OT -0.834 15.9994 0 + 17082 WT1 5794 TIP3 H1 HT 0.417 1.008 0 + 17083 WT1 5794 TIP3 H2 HT 0.417 1.008 0 + 17084 WT1 5795 TIP3 OH2 OT -0.834 15.9994 0 + 17085 WT1 5795 TIP3 H1 HT 0.417 1.008 0 + 17086 WT1 5795 TIP3 H2 HT 0.417 1.008 0 + 17087 WT1 5796 TIP3 OH2 OT -0.834 15.9994 0 + 17088 WT1 5796 TIP3 H1 HT 0.417 1.008 0 + 17089 WT1 5796 TIP3 H2 HT 0.417 1.008 0 + 17090 WT1 5797 TIP3 OH2 OT -0.834 15.9994 0 + 17091 WT1 5797 TIP3 H1 HT 0.417 1.008 0 + 17092 WT1 5797 TIP3 H2 HT 0.417 1.008 0 + 17093 WT1 5798 TIP3 OH2 OT -0.834 15.9994 0 + 17094 WT1 5798 TIP3 H1 HT 0.417 1.008 0 + 17095 WT1 5798 TIP3 H2 HT 0.417 1.008 0 + 17096 WT1 5799 TIP3 OH2 OT -0.834 15.9994 0 + 17097 WT1 5799 TIP3 H1 HT 0.417 1.008 0 + 17098 WT1 5799 TIP3 H2 HT 0.417 1.008 0 + 17099 WT1 5800 TIP3 OH2 OT -0.834 15.9994 0 + 17100 WT1 5800 TIP3 H1 HT 0.417 1.008 0 + 17101 WT1 5800 TIP3 H2 HT 0.417 1.008 0 + 17102 WT1 5801 TIP3 OH2 OT -0.834 15.9994 0 + 17103 WT1 5801 TIP3 H1 HT 0.417 1.008 0 + 17104 WT1 5801 TIP3 H2 HT 0.417 1.008 0 + 17105 WT1 5802 TIP3 OH2 OT -0.834 15.9994 0 + 17106 WT1 5802 TIP3 H1 HT 0.417 1.008 0 + 17107 WT1 5802 TIP3 H2 HT 0.417 1.008 0 + 17108 WT1 5803 TIP3 OH2 OT -0.834 15.9994 0 + 17109 WT1 5803 TIP3 H1 HT 0.417 1.008 0 + 17110 WT1 5803 TIP3 H2 HT 0.417 1.008 0 + 17111 WT1 5804 TIP3 OH2 OT -0.834 15.9994 0 + 17112 WT1 5804 TIP3 H1 HT 0.417 1.008 0 + 17113 WT1 5804 TIP3 H2 HT 0.417 1.008 0 + 17114 WT1 5805 TIP3 OH2 OT -0.834 15.9994 0 + 17115 WT1 5805 TIP3 H1 HT 0.417 1.008 0 + 17116 WT1 5805 TIP3 H2 HT 0.417 1.008 0 + 17117 WT1 5806 TIP3 OH2 OT -0.834 15.9994 0 + 17118 WT1 5806 TIP3 H1 HT 0.417 1.008 0 + 17119 WT1 5806 TIP3 H2 HT 0.417 1.008 0 + 17120 WT1 5807 TIP3 OH2 OT -0.834 15.9994 0 + 17121 WT1 5807 TIP3 H1 HT 0.417 1.008 0 + 17122 WT1 5807 TIP3 H2 HT 0.417 1.008 0 + 17123 WT1 5808 TIP3 OH2 OT -0.834 15.9994 0 + 17124 WT1 5808 TIP3 H1 HT 0.417 1.008 0 + 17125 WT1 5808 TIP3 H2 HT 0.417 1.008 0 + 17126 WT1 5809 TIP3 OH2 OT -0.834 15.9994 0 + 17127 WT1 5809 TIP3 H1 HT 0.417 1.008 0 + 17128 WT1 5809 TIP3 H2 HT 0.417 1.008 0 + 17129 WT1 5810 TIP3 OH2 OT -0.834 15.9994 0 + 17130 WT1 5810 TIP3 H1 HT 0.417 1.008 0 + 17131 WT1 5810 TIP3 H2 HT 0.417 1.008 0 + 17132 WT1 5811 TIP3 OH2 OT -0.834 15.9994 0 + 17133 WT1 5811 TIP3 H1 HT 0.417 1.008 0 + 17134 WT1 5811 TIP3 H2 HT 0.417 1.008 0 + 17135 WT1 5812 TIP3 OH2 OT -0.834 15.9994 0 + 17136 WT1 5812 TIP3 H1 HT 0.417 1.008 0 + 17137 WT1 5812 TIP3 H2 HT 0.417 1.008 0 + 17138 WT1 5813 TIP3 OH2 OT -0.834 15.9994 0 + 17139 WT1 5813 TIP3 H1 HT 0.417 1.008 0 + 17140 WT1 5813 TIP3 H2 HT 0.417 1.008 0 + 17141 WT1 5814 TIP3 OH2 OT -0.834 15.9994 0 + 17142 WT1 5814 TIP3 H1 HT 0.417 1.008 0 + 17143 WT1 5814 TIP3 H2 HT 0.417 1.008 0 + 17144 WT1 5815 TIP3 OH2 OT -0.834 15.9994 0 + 17145 WT1 5815 TIP3 H1 HT 0.417 1.008 0 + 17146 WT1 5815 TIP3 H2 HT 0.417 1.008 0 + 17147 WT1 5816 TIP3 OH2 OT -0.834 15.9994 0 + 17148 WT1 5816 TIP3 H1 HT 0.417 1.008 0 + 17149 WT1 5816 TIP3 H2 HT 0.417 1.008 0 + 17150 WT1 5817 TIP3 OH2 OT -0.834 15.9994 0 + 17151 WT1 5817 TIP3 H1 HT 0.417 1.008 0 + 17152 WT1 5817 TIP3 H2 HT 0.417 1.008 0 + 17153 WT1 5818 TIP3 OH2 OT -0.834 15.9994 0 + 17154 WT1 5818 TIP3 H1 HT 0.417 1.008 0 + 17155 WT1 5818 TIP3 H2 HT 0.417 1.008 0 + 17156 WT1 5819 TIP3 OH2 OT -0.834 15.9994 0 + 17157 WT1 5819 TIP3 H1 HT 0.417 1.008 0 + 17158 WT1 5819 TIP3 H2 HT 0.417 1.008 0 + 17159 WT1 5820 TIP3 OH2 OT -0.834 15.9994 0 + 17160 WT1 5820 TIP3 H1 HT 0.417 1.008 0 + 17161 WT1 5820 TIP3 H2 HT 0.417 1.008 0 + 17162 WT1 5821 TIP3 OH2 OT -0.834 15.9994 0 + 17163 WT1 5821 TIP3 H1 HT 0.417 1.008 0 + 17164 WT1 5821 TIP3 H2 HT 0.417 1.008 0 + 17165 WT1 5822 TIP3 OH2 OT -0.834 15.9994 0 + 17166 WT1 5822 TIP3 H1 HT 0.417 1.008 0 + 17167 WT1 5822 TIP3 H2 HT 0.417 1.008 0 + 17168 WT1 5823 TIP3 OH2 OT -0.834 15.9994 0 + 17169 WT1 5823 TIP3 H1 HT 0.417 1.008 0 + 17170 WT1 5823 TIP3 H2 HT 0.417 1.008 0 + 17171 WT1 5824 TIP3 OH2 OT -0.834 15.9994 0 + 17172 WT1 5824 TIP3 H1 HT 0.417 1.008 0 + 17173 WT1 5824 TIP3 H2 HT 0.417 1.008 0 + 17174 WT1 5825 TIP3 OH2 OT -0.834 15.9994 0 + 17175 WT1 5825 TIP3 H1 HT 0.417 1.008 0 + 17176 WT1 5825 TIP3 H2 HT 0.417 1.008 0 + 17177 WT1 5826 TIP3 OH2 OT -0.834 15.9994 0 + 17178 WT1 5826 TIP3 H1 HT 0.417 1.008 0 + 17179 WT1 5826 TIP3 H2 HT 0.417 1.008 0 + 17180 WT1 5827 TIP3 OH2 OT -0.834 15.9994 0 + 17181 WT1 5827 TIP3 H1 HT 0.417 1.008 0 + 17182 WT1 5827 TIP3 H2 HT 0.417 1.008 0 + 17183 WT1 5828 TIP3 OH2 OT -0.834 15.9994 0 + 17184 WT1 5828 TIP3 H1 HT 0.417 1.008 0 + 17185 WT1 5828 TIP3 H2 HT 0.417 1.008 0 + 17186 WT1 5830 TIP3 OH2 OT -0.834 15.9994 0 + 17187 WT1 5830 TIP3 H1 HT 0.417 1.008 0 + 17188 WT1 5830 TIP3 H2 HT 0.417 1.008 0 + 17189 WT1 5831 TIP3 OH2 OT -0.834 15.9994 0 + 17190 WT1 5831 TIP3 H1 HT 0.417 1.008 0 + 17191 WT1 5831 TIP3 H2 HT 0.417 1.008 0 + 17192 WT1 5832 TIP3 OH2 OT -0.834 15.9994 0 + 17193 WT1 5832 TIP3 H1 HT 0.417 1.008 0 + 17194 WT1 5832 TIP3 H2 HT 0.417 1.008 0 + 17195 WT1 5833 TIP3 OH2 OT -0.834 15.9994 0 + 17196 WT1 5833 TIP3 H1 HT 0.417 1.008 0 + 17197 WT1 5833 TIP3 H2 HT 0.417 1.008 0 + 17198 WT1 5834 TIP3 OH2 OT -0.834 15.9994 0 + 17199 WT1 5834 TIP3 H1 HT 0.417 1.008 0 + 17200 WT1 5834 TIP3 H2 HT 0.417 1.008 0 + 17201 WT1 5835 TIP3 OH2 OT -0.834 15.9994 0 + 17202 WT1 5835 TIP3 H1 HT 0.417 1.008 0 + 17203 WT1 5835 TIP3 H2 HT 0.417 1.008 0 + 17204 WT1 5836 TIP3 OH2 OT -0.834 15.9994 0 + 17205 WT1 5836 TIP3 H1 HT 0.417 1.008 0 + 17206 WT1 5836 TIP3 H2 HT 0.417 1.008 0 + 17207 WT1 5837 TIP3 OH2 OT -0.834 15.9994 0 + 17208 WT1 5837 TIP3 H1 HT 0.417 1.008 0 + 17209 WT1 5837 TIP3 H2 HT 0.417 1.008 0 + 17210 WT1 5838 TIP3 OH2 OT -0.834 15.9994 0 + 17211 WT1 5838 TIP3 H1 HT 0.417 1.008 0 + 17212 WT1 5838 TIP3 H2 HT 0.417 1.008 0 + 17213 WT1 5839 TIP3 OH2 OT -0.834 15.9994 0 + 17214 WT1 5839 TIP3 H1 HT 0.417 1.008 0 + 17215 WT1 5839 TIP3 H2 HT 0.417 1.008 0 + 17216 WT1 5840 TIP3 OH2 OT -0.834 15.9994 0 + 17217 WT1 5840 TIP3 H1 HT 0.417 1.008 0 + 17218 WT1 5840 TIP3 H2 HT 0.417 1.008 0 + 17219 WT1 5841 TIP3 OH2 OT -0.834 15.9994 0 + 17220 WT1 5841 TIP3 H1 HT 0.417 1.008 0 + 17221 WT1 5841 TIP3 H2 HT 0.417 1.008 0 + 17222 WT1 5842 TIP3 OH2 OT -0.834 15.9994 0 + 17223 WT1 5842 TIP3 H1 HT 0.417 1.008 0 + 17224 WT1 5842 TIP3 H2 HT 0.417 1.008 0 + 17225 WT1 5843 TIP3 OH2 OT -0.834 15.9994 0 + 17226 WT1 5843 TIP3 H1 HT 0.417 1.008 0 + 17227 WT1 5843 TIP3 H2 HT 0.417 1.008 0 + 17228 WT1 5844 TIP3 OH2 OT -0.834 15.9994 0 + 17229 WT1 5844 TIP3 H1 HT 0.417 1.008 0 + 17230 WT1 5844 TIP3 H2 HT 0.417 1.008 0 + 17231 WT1 5845 TIP3 OH2 OT -0.834 15.9994 0 + 17232 WT1 5845 TIP3 H1 HT 0.417 1.008 0 + 17233 WT1 5845 TIP3 H2 HT 0.417 1.008 0 + 17234 WT1 5846 TIP3 OH2 OT -0.834 15.9994 0 + 17235 WT1 5846 TIP3 H1 HT 0.417 1.008 0 + 17236 WT1 5846 TIP3 H2 HT 0.417 1.008 0 + 17237 WT1 5848 TIP3 OH2 OT -0.834 15.9994 0 + 17238 WT1 5848 TIP3 H1 HT 0.417 1.008 0 + 17239 WT1 5848 TIP3 H2 HT 0.417 1.008 0 + 17240 WT1 5849 TIP3 OH2 OT -0.834 15.9994 0 + 17241 WT1 5849 TIP3 H1 HT 0.417 1.008 0 + 17242 WT1 5849 TIP3 H2 HT 0.417 1.008 0 + 17243 WT1 5850 TIP3 OH2 OT -0.834 15.9994 0 + 17244 WT1 5850 TIP3 H1 HT 0.417 1.008 0 + 17245 WT1 5850 TIP3 H2 HT 0.417 1.008 0 + 17246 WT1 5851 TIP3 OH2 OT -0.834 15.9994 0 + 17247 WT1 5851 TIP3 H1 HT 0.417 1.008 0 + 17248 WT1 5851 TIP3 H2 HT 0.417 1.008 0 + 17249 WT1 5852 TIP3 OH2 OT -0.834 15.9994 0 + 17250 WT1 5852 TIP3 H1 HT 0.417 1.008 0 + 17251 WT1 5852 TIP3 H2 HT 0.417 1.008 0 + 17252 WT1 5854 TIP3 OH2 OT -0.834 15.9994 0 + 17253 WT1 5854 TIP3 H1 HT 0.417 1.008 0 + 17254 WT1 5854 TIP3 H2 HT 0.417 1.008 0 + 17255 WT1 5857 TIP3 OH2 OT -0.834 15.9994 0 + 17256 WT1 5857 TIP3 H1 HT 0.417 1.008 0 + 17257 WT1 5857 TIP3 H2 HT 0.417 1.008 0 + 17258 WT1 5858 TIP3 OH2 OT -0.834 15.9994 0 + 17259 WT1 5858 TIP3 H1 HT 0.417 1.008 0 + 17260 WT1 5858 TIP3 H2 HT 0.417 1.008 0 + 17261 WT1 5859 TIP3 OH2 OT -0.834 15.9994 0 + 17262 WT1 5859 TIP3 H1 HT 0.417 1.008 0 + 17263 WT1 5859 TIP3 H2 HT 0.417 1.008 0 + 17264 WT1 5860 TIP3 OH2 OT -0.834 15.9994 0 + 17265 WT1 5860 TIP3 H1 HT 0.417 1.008 0 + 17266 WT1 5860 TIP3 H2 HT 0.417 1.008 0 + 17267 WT1 5861 TIP3 OH2 OT -0.834 15.9994 0 + 17268 WT1 5861 TIP3 H1 HT 0.417 1.008 0 + 17269 WT1 5861 TIP3 H2 HT 0.417 1.008 0 + 17270 WT1 5862 TIP3 OH2 OT -0.834 15.9994 0 + 17271 WT1 5862 TIP3 H1 HT 0.417 1.008 0 + 17272 WT1 5862 TIP3 H2 HT 0.417 1.008 0 + 17273 WT1 5863 TIP3 OH2 OT -0.834 15.9994 0 + 17274 WT1 5863 TIP3 H1 HT 0.417 1.008 0 + 17275 WT1 5863 TIP3 H2 HT 0.417 1.008 0 + 17276 WT1 5864 TIP3 OH2 OT -0.834 15.9994 0 + 17277 WT1 5864 TIP3 H1 HT 0.417 1.008 0 + 17278 WT1 5864 TIP3 H2 HT 0.417 1.008 0 + 17279 WT1 5865 TIP3 OH2 OT -0.834 15.9994 0 + 17280 WT1 5865 TIP3 H1 HT 0.417 1.008 0 + 17281 WT1 5865 TIP3 H2 HT 0.417 1.008 0 + 17282 WT1 5866 TIP3 OH2 OT -0.834 15.9994 0 + 17283 WT1 5866 TIP3 H1 HT 0.417 1.008 0 + 17284 WT1 5866 TIP3 H2 HT 0.417 1.008 0 + 17285 WT1 5867 TIP3 OH2 OT -0.834 15.9994 0 + 17286 WT1 5867 TIP3 H1 HT 0.417 1.008 0 + 17287 WT1 5867 TIP3 H2 HT 0.417 1.008 0 + 17288 WT1 5868 TIP3 OH2 OT -0.834 15.9994 0 + 17289 WT1 5868 TIP3 H1 HT 0.417 1.008 0 + 17290 WT1 5868 TIP3 H2 HT 0.417 1.008 0 + 17291 WT1 5869 TIP3 OH2 OT -0.834 15.9994 0 + 17292 WT1 5869 TIP3 H1 HT 0.417 1.008 0 + 17293 WT1 5869 TIP3 H2 HT 0.417 1.008 0 + 17294 WT1 5870 TIP3 OH2 OT -0.834 15.9994 0 + 17295 WT1 5870 TIP3 H1 HT 0.417 1.008 0 + 17296 WT1 5870 TIP3 H2 HT 0.417 1.008 0 + 17297 WT1 5871 TIP3 OH2 OT -0.834 15.9994 0 + 17298 WT1 5871 TIP3 H1 HT 0.417 1.008 0 + 17299 WT1 5871 TIP3 H2 HT 0.417 1.008 0 + 17300 WT1 5872 TIP3 OH2 OT -0.834 15.9994 0 + 17301 WT1 5872 TIP3 H1 HT 0.417 1.008 0 + 17302 WT1 5872 TIP3 H2 HT 0.417 1.008 0 + 17303 WT1 5873 TIP3 OH2 OT -0.834 15.9994 0 + 17304 WT1 5873 TIP3 H1 HT 0.417 1.008 0 + 17305 WT1 5873 TIP3 H2 HT 0.417 1.008 0 + 17306 WT1 5874 TIP3 OH2 OT -0.834 15.9994 0 + 17307 WT1 5874 TIP3 H1 HT 0.417 1.008 0 + 17308 WT1 5874 TIP3 H2 HT 0.417 1.008 0 + 17309 WT1 5875 TIP3 OH2 OT -0.834 15.9994 0 + 17310 WT1 5875 TIP3 H1 HT 0.417 1.008 0 + 17311 WT1 5875 TIP3 H2 HT 0.417 1.008 0 + 17312 WT1 5876 TIP3 OH2 OT -0.834 15.9994 0 + 17313 WT1 5876 TIP3 H1 HT 0.417 1.008 0 + 17314 WT1 5876 TIP3 H2 HT 0.417 1.008 0 + 17315 WT1 5877 TIP3 OH2 OT -0.834 15.9994 0 + 17316 WT1 5877 TIP3 H1 HT 0.417 1.008 0 + 17317 WT1 5877 TIP3 H2 HT 0.417 1.008 0 + 17318 WT1 5878 TIP3 OH2 OT -0.834 15.9994 0 + 17319 WT1 5878 TIP3 H1 HT 0.417 1.008 0 + 17320 WT1 5878 TIP3 H2 HT 0.417 1.008 0 + 17321 WT1 5879 TIP3 OH2 OT -0.834 15.9994 0 + 17322 WT1 5879 TIP3 H1 HT 0.417 1.008 0 + 17323 WT1 5879 TIP3 H2 HT 0.417 1.008 0 + 17324 WT1 5880 TIP3 OH2 OT -0.834 15.9994 0 + 17325 WT1 5880 TIP3 H1 HT 0.417 1.008 0 + 17326 WT1 5880 TIP3 H2 HT 0.417 1.008 0 + 17327 WT1 5881 TIP3 OH2 OT -0.834 15.9994 0 + 17328 WT1 5881 TIP3 H1 HT 0.417 1.008 0 + 17329 WT1 5881 TIP3 H2 HT 0.417 1.008 0 + 17330 WT1 5882 TIP3 OH2 OT -0.834 15.9994 0 + 17331 WT1 5882 TIP3 H1 HT 0.417 1.008 0 + 17332 WT1 5882 TIP3 H2 HT 0.417 1.008 0 + 17333 WT1 5883 TIP3 OH2 OT -0.834 15.9994 0 + 17334 WT1 5883 TIP3 H1 HT 0.417 1.008 0 + 17335 WT1 5883 TIP3 H2 HT 0.417 1.008 0 + 17336 WT1 5884 TIP3 OH2 OT -0.834 15.9994 0 + 17337 WT1 5884 TIP3 H1 HT 0.417 1.008 0 + 17338 WT1 5884 TIP3 H2 HT 0.417 1.008 0 + 17339 WT1 5885 TIP3 OH2 OT -0.834 15.9994 0 + 17340 WT1 5885 TIP3 H1 HT 0.417 1.008 0 + 17341 WT1 5885 TIP3 H2 HT 0.417 1.008 0 + 17342 WT1 5886 TIP3 OH2 OT -0.834 15.9994 0 + 17343 WT1 5886 TIP3 H1 HT 0.417 1.008 0 + 17344 WT1 5886 TIP3 H2 HT 0.417 1.008 0 + 17345 WT1 5887 TIP3 OH2 OT -0.834 15.9994 0 + 17346 WT1 5887 TIP3 H1 HT 0.417 1.008 0 + 17347 WT1 5887 TIP3 H2 HT 0.417 1.008 0 + 17348 WT1 5888 TIP3 OH2 OT -0.834 15.9994 0 + 17349 WT1 5888 TIP3 H1 HT 0.417 1.008 0 + 17350 WT1 5888 TIP3 H2 HT 0.417 1.008 0 + 17351 WT1 5889 TIP3 OH2 OT -0.834 15.9994 0 + 17352 WT1 5889 TIP3 H1 HT 0.417 1.008 0 + 17353 WT1 5889 TIP3 H2 HT 0.417 1.008 0 + 17354 WT1 5890 TIP3 OH2 OT -0.834 15.9994 0 + 17355 WT1 5890 TIP3 H1 HT 0.417 1.008 0 + 17356 WT1 5890 TIP3 H2 HT 0.417 1.008 0 + 17357 WT1 5892 TIP3 OH2 OT -0.834 15.9994 0 + 17358 WT1 5892 TIP3 H1 HT 0.417 1.008 0 + 17359 WT1 5892 TIP3 H2 HT 0.417 1.008 0 + 17360 WT1 5894 TIP3 OH2 OT -0.834 15.9994 0 + 17361 WT1 5894 TIP3 H1 HT 0.417 1.008 0 + 17362 WT1 5894 TIP3 H2 HT 0.417 1.008 0 + 17363 WT1 5896 TIP3 OH2 OT -0.834 15.9994 0 + 17364 WT1 5896 TIP3 H1 HT 0.417 1.008 0 + 17365 WT1 5896 TIP3 H2 HT 0.417 1.008 0 + 17366 WT1 5897 TIP3 OH2 OT -0.834 15.9994 0 + 17367 WT1 5897 TIP3 H1 HT 0.417 1.008 0 + 17368 WT1 5897 TIP3 H2 HT 0.417 1.008 0 + 17369 WT1 5898 TIP3 OH2 OT -0.834 15.9994 0 + 17370 WT1 5898 TIP3 H1 HT 0.417 1.008 0 + 17371 WT1 5898 TIP3 H2 HT 0.417 1.008 0 + 17372 WT1 5899 TIP3 OH2 OT -0.834 15.9994 0 + 17373 WT1 5899 TIP3 H1 HT 0.417 1.008 0 + 17374 WT1 5899 TIP3 H2 HT 0.417 1.008 0 + 17375 WT1 5900 TIP3 OH2 OT -0.834 15.9994 0 + 17376 WT1 5900 TIP3 H1 HT 0.417 1.008 0 + 17377 WT1 5900 TIP3 H2 HT 0.417 1.008 0 + 17378 WT1 5901 TIP3 OH2 OT -0.834 15.9994 0 + 17379 WT1 5901 TIP3 H1 HT 0.417 1.008 0 + 17380 WT1 5901 TIP3 H2 HT 0.417 1.008 0 + 17381 WT1 5902 TIP3 OH2 OT -0.834 15.9994 0 + 17382 WT1 5902 TIP3 H1 HT 0.417 1.008 0 + 17383 WT1 5902 TIP3 H2 HT 0.417 1.008 0 + 17384 WT1 5903 TIP3 OH2 OT -0.834 15.9994 0 + 17385 WT1 5903 TIP3 H1 HT 0.417 1.008 0 + 17386 WT1 5903 TIP3 H2 HT 0.417 1.008 0 + 17387 WT1 5904 TIP3 OH2 OT -0.834 15.9994 0 + 17388 WT1 5904 TIP3 H1 HT 0.417 1.008 0 + 17389 WT1 5904 TIP3 H2 HT 0.417 1.008 0 + 17390 WT1 5906 TIP3 OH2 OT -0.834 15.9994 0 + 17391 WT1 5906 TIP3 H1 HT 0.417 1.008 0 + 17392 WT1 5906 TIP3 H2 HT 0.417 1.008 0 + 17393 WT1 5907 TIP3 OH2 OT -0.834 15.9994 0 + 17394 WT1 5907 TIP3 H1 HT 0.417 1.008 0 + 17395 WT1 5907 TIP3 H2 HT 0.417 1.008 0 + 17396 WT1 5909 TIP3 OH2 OT -0.834 15.9994 0 + 17397 WT1 5909 TIP3 H1 HT 0.417 1.008 0 + 17398 WT1 5909 TIP3 H2 HT 0.417 1.008 0 + 17399 WT1 5910 TIP3 OH2 OT -0.834 15.9994 0 + 17400 WT1 5910 TIP3 H1 HT 0.417 1.008 0 + 17401 WT1 5910 TIP3 H2 HT 0.417 1.008 0 + 17402 WT1 5911 TIP3 OH2 OT -0.834 15.9994 0 + 17403 WT1 5911 TIP3 H1 HT 0.417 1.008 0 + 17404 WT1 5911 TIP3 H2 HT 0.417 1.008 0 + 17405 WT1 5912 TIP3 OH2 OT -0.834 15.9994 0 + 17406 WT1 5912 TIP3 H1 HT 0.417 1.008 0 + 17407 WT1 5912 TIP3 H2 HT 0.417 1.008 0 + 17408 WT1 5913 TIP3 OH2 OT -0.834 15.9994 0 + 17409 WT1 5913 TIP3 H1 HT 0.417 1.008 0 + 17410 WT1 5913 TIP3 H2 HT 0.417 1.008 0 + 17411 WT1 5914 TIP3 OH2 OT -0.834 15.9994 0 + 17412 WT1 5914 TIP3 H1 HT 0.417 1.008 0 + 17413 WT1 5914 TIP3 H2 HT 0.417 1.008 0 + 17414 WT1 5915 TIP3 OH2 OT -0.834 15.9994 0 + 17415 WT1 5915 TIP3 H1 HT 0.417 1.008 0 + 17416 WT1 5915 TIP3 H2 HT 0.417 1.008 0 + 17417 WT1 5916 TIP3 OH2 OT -0.834 15.9994 0 + 17418 WT1 5916 TIP3 H1 HT 0.417 1.008 0 + 17419 WT1 5916 TIP3 H2 HT 0.417 1.008 0 + 17420 WT1 5917 TIP3 OH2 OT -0.834 15.9994 0 + 17421 WT1 5917 TIP3 H1 HT 0.417 1.008 0 + 17422 WT1 5917 TIP3 H2 HT 0.417 1.008 0 + 17423 WT1 5920 TIP3 OH2 OT -0.834 15.9994 0 + 17424 WT1 5920 TIP3 H1 HT 0.417 1.008 0 + 17425 WT1 5920 TIP3 H2 HT 0.417 1.008 0 + 17426 WT1 5921 TIP3 OH2 OT -0.834 15.9994 0 + 17427 WT1 5921 TIP3 H1 HT 0.417 1.008 0 + 17428 WT1 5921 TIP3 H2 HT 0.417 1.008 0 + 17429 WT1 5922 TIP3 OH2 OT -0.834 15.9994 0 + 17430 WT1 5922 TIP3 H1 HT 0.417 1.008 0 + 17431 WT1 5922 TIP3 H2 HT 0.417 1.008 0 + 17432 WT1 5923 TIP3 OH2 OT -0.834 15.9994 0 + 17433 WT1 5923 TIP3 H1 HT 0.417 1.008 0 + 17434 WT1 5923 TIP3 H2 HT 0.417 1.008 0 + 17435 WT1 5924 TIP3 OH2 OT -0.834 15.9994 0 + 17436 WT1 5924 TIP3 H1 HT 0.417 1.008 0 + 17437 WT1 5924 TIP3 H2 HT 0.417 1.008 0 + 17438 WT1 5925 TIP3 OH2 OT -0.834 15.9994 0 + 17439 WT1 5925 TIP3 H1 HT 0.417 1.008 0 + 17440 WT1 5925 TIP3 H2 HT 0.417 1.008 0 + 17441 WT1 5926 TIP3 OH2 OT -0.834 15.9994 0 + 17442 WT1 5926 TIP3 H1 HT 0.417 1.008 0 + 17443 WT1 5926 TIP3 H2 HT 0.417 1.008 0 + 17444 WT1 5927 TIP3 OH2 OT -0.834 15.9994 0 + 17445 WT1 5927 TIP3 H1 HT 0.417 1.008 0 + 17446 WT1 5927 TIP3 H2 HT 0.417 1.008 0 + 17447 WT1 5928 TIP3 OH2 OT -0.834 15.9994 0 + 17448 WT1 5928 TIP3 H1 HT 0.417 1.008 0 + 17449 WT1 5928 TIP3 H2 HT 0.417 1.008 0 + 17450 WT1 5929 TIP3 OH2 OT -0.834 15.9994 0 + 17451 WT1 5929 TIP3 H1 HT 0.417 1.008 0 + 17452 WT1 5929 TIP3 H2 HT 0.417 1.008 0 + 17453 WT1 5932 TIP3 OH2 OT -0.834 15.9994 0 + 17454 WT1 5932 TIP3 H1 HT 0.417 1.008 0 + 17455 WT1 5932 TIP3 H2 HT 0.417 1.008 0 + 17456 WT1 5934 TIP3 OH2 OT -0.834 15.9994 0 + 17457 WT1 5934 TIP3 H1 HT 0.417 1.008 0 + 17458 WT1 5934 TIP3 H2 HT 0.417 1.008 0 + 17459 WT1 5936 TIP3 OH2 OT -0.834 15.9994 0 + 17460 WT1 5936 TIP3 H1 HT 0.417 1.008 0 + 17461 WT1 5936 TIP3 H2 HT 0.417 1.008 0 + 17462 WT1 5938 TIP3 OH2 OT -0.834 15.9994 0 + 17463 WT1 5938 TIP3 H1 HT 0.417 1.008 0 + 17464 WT1 5938 TIP3 H2 HT 0.417 1.008 0 + 17465 WT1 5939 TIP3 OH2 OT -0.834 15.9994 0 + 17466 WT1 5939 TIP3 H1 HT 0.417 1.008 0 + 17467 WT1 5939 TIP3 H2 HT 0.417 1.008 0 + 17468 WT1 5940 TIP3 OH2 OT -0.834 15.9994 0 + 17469 WT1 5940 TIP3 H1 HT 0.417 1.008 0 + 17470 WT1 5940 TIP3 H2 HT 0.417 1.008 0 + 17471 WT1 5941 TIP3 OH2 OT -0.834 15.9994 0 + 17472 WT1 5941 TIP3 H1 HT 0.417 1.008 0 + 17473 WT1 5941 TIP3 H2 HT 0.417 1.008 0 + 17474 WT1 5942 TIP3 OH2 OT -0.834 15.9994 0 + 17475 WT1 5942 TIP3 H1 HT 0.417 1.008 0 + 17476 WT1 5942 TIP3 H2 HT 0.417 1.008 0 + 17477 WT1 5943 TIP3 OH2 OT -0.834 15.9994 0 + 17478 WT1 5943 TIP3 H1 HT 0.417 1.008 0 + 17479 WT1 5943 TIP3 H2 HT 0.417 1.008 0 + 17480 WT1 5944 TIP3 OH2 OT -0.834 15.9994 0 + 17481 WT1 5944 TIP3 H1 HT 0.417 1.008 0 + 17482 WT1 5944 TIP3 H2 HT 0.417 1.008 0 + 17483 WT1 5945 TIP3 OH2 OT -0.834 15.9994 0 + 17484 WT1 5945 TIP3 H1 HT 0.417 1.008 0 + 17485 WT1 5945 TIP3 H2 HT 0.417 1.008 0 + 17486 WT1 5946 TIP3 OH2 OT -0.834 15.9994 0 + 17487 WT1 5946 TIP3 H1 HT 0.417 1.008 0 + 17488 WT1 5946 TIP3 H2 HT 0.417 1.008 0 + 17489 WT1 5947 TIP3 OH2 OT -0.834 15.9994 0 + 17490 WT1 5947 TIP3 H1 HT 0.417 1.008 0 + 17491 WT1 5947 TIP3 H2 HT 0.417 1.008 0 + 17492 WT1 5948 TIP3 OH2 OT -0.834 15.9994 0 + 17493 WT1 5948 TIP3 H1 HT 0.417 1.008 0 + 17494 WT1 5948 TIP3 H2 HT 0.417 1.008 0 + 17495 WT1 5949 TIP3 OH2 OT -0.834 15.9994 0 + 17496 WT1 5949 TIP3 H1 HT 0.417 1.008 0 + 17497 WT1 5949 TIP3 H2 HT 0.417 1.008 0 + 17498 WT1 5950 TIP3 OH2 OT -0.834 15.9994 0 + 17499 WT1 5950 TIP3 H1 HT 0.417 1.008 0 + 17500 WT1 5950 TIP3 H2 HT 0.417 1.008 0 + 17501 WT1 5951 TIP3 OH2 OT -0.834 15.9994 0 + 17502 WT1 5951 TIP3 H1 HT 0.417 1.008 0 + 17503 WT1 5951 TIP3 H2 HT 0.417 1.008 0 + 17504 WT1 5953 TIP3 OH2 OT -0.834 15.9994 0 + 17505 WT1 5953 TIP3 H1 HT 0.417 1.008 0 + 17506 WT1 5953 TIP3 H2 HT 0.417 1.008 0 + 17507 WT1 5954 TIP3 OH2 OT -0.834 15.9994 0 + 17508 WT1 5954 TIP3 H1 HT 0.417 1.008 0 + 17509 WT1 5954 TIP3 H2 HT 0.417 1.008 0 + 17510 WT1 5955 TIP3 OH2 OT -0.834 15.9994 0 + 17511 WT1 5955 TIP3 H1 HT 0.417 1.008 0 + 17512 WT1 5955 TIP3 H2 HT 0.417 1.008 0 + 17513 WT1 5957 TIP3 OH2 OT -0.834 15.9994 0 + 17514 WT1 5957 TIP3 H1 HT 0.417 1.008 0 + 17515 WT1 5957 TIP3 H2 HT 0.417 1.008 0 + 17516 WT1 5958 TIP3 OH2 OT -0.834 15.9994 0 + 17517 WT1 5958 TIP3 H1 HT 0.417 1.008 0 + 17518 WT1 5958 TIP3 H2 HT 0.417 1.008 0 + 17519 WT1 5959 TIP3 OH2 OT -0.834 15.9994 0 + 17520 WT1 5959 TIP3 H1 HT 0.417 1.008 0 + 17521 WT1 5959 TIP3 H2 HT 0.417 1.008 0 + 17522 WT1 5960 TIP3 OH2 OT -0.834 15.9994 0 + 17523 WT1 5960 TIP3 H1 HT 0.417 1.008 0 + 17524 WT1 5960 TIP3 H2 HT 0.417 1.008 0 + 17525 WT1 5961 TIP3 OH2 OT -0.834 15.9994 0 + 17526 WT1 5961 TIP3 H1 HT 0.417 1.008 0 + 17527 WT1 5961 TIP3 H2 HT 0.417 1.008 0 + 17528 WT1 5962 TIP3 OH2 OT -0.834 15.9994 0 + 17529 WT1 5962 TIP3 H1 HT 0.417 1.008 0 + 17530 WT1 5962 TIP3 H2 HT 0.417 1.008 0 + 17531 WT1 5963 TIP3 OH2 OT -0.834 15.9994 0 + 17532 WT1 5963 TIP3 H1 HT 0.417 1.008 0 + 17533 WT1 5963 TIP3 H2 HT 0.417 1.008 0 + 17534 WT1 5965 TIP3 OH2 OT -0.834 15.9994 0 + 17535 WT1 5965 TIP3 H1 HT 0.417 1.008 0 + 17536 WT1 5965 TIP3 H2 HT 0.417 1.008 0 + 17537 WT1 5966 TIP3 OH2 OT -0.834 15.9994 0 + 17538 WT1 5966 TIP3 H1 HT 0.417 1.008 0 + 17539 WT1 5966 TIP3 H2 HT 0.417 1.008 0 + 17540 WT1 5968 TIP3 OH2 OT -0.834 15.9994 0 + 17541 WT1 5968 TIP3 H1 HT 0.417 1.008 0 + 17542 WT1 5968 TIP3 H2 HT 0.417 1.008 0 + 17543 WT1 5969 TIP3 OH2 OT -0.834 15.9994 0 + 17544 WT1 5969 TIP3 H1 HT 0.417 1.008 0 + 17545 WT1 5969 TIP3 H2 HT 0.417 1.008 0 + 17546 WT1 5970 TIP3 OH2 OT -0.834 15.9994 0 + 17547 WT1 5970 TIP3 H1 HT 0.417 1.008 0 + 17548 WT1 5970 TIP3 H2 HT 0.417 1.008 0 + 17549 WT1 5972 TIP3 OH2 OT -0.834 15.9994 0 + 17550 WT1 5972 TIP3 H1 HT 0.417 1.008 0 + 17551 WT1 5972 TIP3 H2 HT 0.417 1.008 0 + 17552 WT1 5974 TIP3 OH2 OT -0.834 15.9994 0 + 17553 WT1 5974 TIP3 H1 HT 0.417 1.008 0 + 17554 WT1 5974 TIP3 H2 HT 0.417 1.008 0 + 17555 WT1 5979 TIP3 OH2 OT -0.834 15.9994 0 + 17556 WT1 5979 TIP3 H1 HT 0.417 1.008 0 + 17557 WT1 5979 TIP3 H2 HT 0.417 1.008 0 + 17558 WT1 5980 TIP3 OH2 OT -0.834 15.9994 0 + 17559 WT1 5980 TIP3 H1 HT 0.417 1.008 0 + 17560 WT1 5980 TIP3 H2 HT 0.417 1.008 0 + 17561 WT1 5981 TIP3 OH2 OT -0.834 15.9994 0 + 17562 WT1 5981 TIP3 H1 HT 0.417 1.008 0 + 17563 WT1 5981 TIP3 H2 HT 0.417 1.008 0 + 17564 WT1 5982 TIP3 OH2 OT -0.834 15.9994 0 + 17565 WT1 5982 TIP3 H1 HT 0.417 1.008 0 + 17566 WT1 5982 TIP3 H2 HT 0.417 1.008 0 + 17567 WT1 5983 TIP3 OH2 OT -0.834 15.9994 0 + 17568 WT1 5983 TIP3 H1 HT 0.417 1.008 0 + 17569 WT1 5983 TIP3 H2 HT 0.417 1.008 0 + 17570 WT1 5986 TIP3 OH2 OT -0.834 15.9994 0 + 17571 WT1 5986 TIP3 H1 HT 0.417 1.008 0 + 17572 WT1 5986 TIP3 H2 HT 0.417 1.008 0 + 17573 WT1 5987 TIP3 OH2 OT -0.834 15.9994 0 + 17574 WT1 5987 TIP3 H1 HT 0.417 1.008 0 + 17575 WT1 5987 TIP3 H2 HT 0.417 1.008 0 + 17576 WT1 5988 TIP3 OH2 OT -0.834 15.9994 0 + 17577 WT1 5988 TIP3 H1 HT 0.417 1.008 0 + 17578 WT1 5988 TIP3 H2 HT 0.417 1.008 0 + 17579 WT1 5989 TIP3 OH2 OT -0.834 15.9994 0 + 17580 WT1 5989 TIP3 H1 HT 0.417 1.008 0 + 17581 WT1 5989 TIP3 H2 HT 0.417 1.008 0 + 17582 WT1 5990 TIP3 OH2 OT -0.834 15.9994 0 + 17583 WT1 5990 TIP3 H1 HT 0.417 1.008 0 + 17584 WT1 5990 TIP3 H2 HT 0.417 1.008 0 + 17585 WT1 5991 TIP3 OH2 OT -0.834 15.9994 0 + 17586 WT1 5991 TIP3 H1 HT 0.417 1.008 0 + 17587 WT1 5991 TIP3 H2 HT 0.417 1.008 0 + 17588 WT1 5994 TIP3 OH2 OT -0.834 15.9994 0 + 17589 WT1 5994 TIP3 H1 HT 0.417 1.008 0 + 17590 WT1 5994 TIP3 H2 HT 0.417 1.008 0 + 17591 WT1 5995 TIP3 OH2 OT -0.834 15.9994 0 + 17592 WT1 5995 TIP3 H1 HT 0.417 1.008 0 + 17593 WT1 5995 TIP3 H2 HT 0.417 1.008 0 + 17594 WT1 5998 TIP3 OH2 OT -0.834 15.9994 0 + 17595 WT1 5998 TIP3 H1 HT 0.417 1.008 0 + 17596 WT1 5998 TIP3 H2 HT 0.417 1.008 0 + 17597 WT1 5999 TIP3 OH2 OT -0.834 15.9994 0 + 17598 WT1 5999 TIP3 H1 HT 0.417 1.008 0 + 17599 WT1 5999 TIP3 H2 HT 0.417 1.008 0 + 17600 WT1 6001 TIP3 OH2 OT -0.834 15.9994 0 + 17601 WT1 6001 TIP3 H1 HT 0.417 1.008 0 + 17602 WT1 6001 TIP3 H2 HT 0.417 1.008 0 + 17603 WT1 6002 TIP3 OH2 OT -0.834 15.9994 0 + 17604 WT1 6002 TIP3 H1 HT 0.417 1.008 0 + 17605 WT1 6002 TIP3 H2 HT 0.417 1.008 0 + 17606 WT1 6003 TIP3 OH2 OT -0.834 15.9994 0 + 17607 WT1 6003 TIP3 H1 HT 0.417 1.008 0 + 17608 WT1 6003 TIP3 H2 HT 0.417 1.008 0 + 17609 WT1 6004 TIP3 OH2 OT -0.834 15.9994 0 + 17610 WT1 6004 TIP3 H1 HT 0.417 1.008 0 + 17611 WT1 6004 TIP3 H2 HT 0.417 1.008 0 + 17612 WT1 6006 TIP3 OH2 OT -0.834 15.9994 0 + 17613 WT1 6006 TIP3 H1 HT 0.417 1.008 0 + 17614 WT1 6006 TIP3 H2 HT 0.417 1.008 0 + 17615 WT1 6007 TIP3 OH2 OT -0.834 15.9994 0 + 17616 WT1 6007 TIP3 H1 HT 0.417 1.008 0 + 17617 WT1 6007 TIP3 H2 HT 0.417 1.008 0 + 17618 WT1 6009 TIP3 OH2 OT -0.834 15.9994 0 + 17619 WT1 6009 TIP3 H1 HT 0.417 1.008 0 + 17620 WT1 6009 TIP3 H2 HT 0.417 1.008 0 + 17621 WT1 6010 TIP3 OH2 OT -0.834 15.9994 0 + 17622 WT1 6010 TIP3 H1 HT 0.417 1.008 0 + 17623 WT1 6010 TIP3 H2 HT 0.417 1.008 0 + 17624 WT1 6011 TIP3 OH2 OT -0.834 15.9994 0 + 17625 WT1 6011 TIP3 H1 HT 0.417 1.008 0 + 17626 WT1 6011 TIP3 H2 HT 0.417 1.008 0 + 17627 WT1 6013 TIP3 OH2 OT -0.834 15.9994 0 + 17628 WT1 6013 TIP3 H1 HT 0.417 1.008 0 + 17629 WT1 6013 TIP3 H2 HT 0.417 1.008 0 + 17630 WT1 6014 TIP3 OH2 OT -0.834 15.9994 0 + 17631 WT1 6014 TIP3 H1 HT 0.417 1.008 0 + 17632 WT1 6014 TIP3 H2 HT 0.417 1.008 0 + 17633 WT1 6015 TIP3 OH2 OT -0.834 15.9994 0 + 17634 WT1 6015 TIP3 H1 HT 0.417 1.008 0 + 17635 WT1 6015 TIP3 H2 HT 0.417 1.008 0 + 17636 WT1 6017 TIP3 OH2 OT -0.834 15.9994 0 + 17637 WT1 6017 TIP3 H1 HT 0.417 1.008 0 + 17638 WT1 6017 TIP3 H2 HT 0.417 1.008 0 + 17639 WT1 6018 TIP3 OH2 OT -0.834 15.9994 0 + 17640 WT1 6018 TIP3 H1 HT 0.417 1.008 0 + 17641 WT1 6018 TIP3 H2 HT 0.417 1.008 0 + 17642 WT1 6019 TIP3 OH2 OT -0.834 15.9994 0 + 17643 WT1 6019 TIP3 H1 HT 0.417 1.008 0 + 17644 WT1 6019 TIP3 H2 HT 0.417 1.008 0 + 17645 WT1 6020 TIP3 OH2 OT -0.834 15.9994 0 + 17646 WT1 6020 TIP3 H1 HT 0.417 1.008 0 + 17647 WT1 6020 TIP3 H2 HT 0.417 1.008 0 + 17648 WT1 6021 TIP3 OH2 OT -0.834 15.9994 0 + 17649 WT1 6021 TIP3 H1 HT 0.417 1.008 0 + 17650 WT1 6021 TIP3 H2 HT 0.417 1.008 0 + 17651 WT1 6022 TIP3 OH2 OT -0.834 15.9994 0 + 17652 WT1 6022 TIP3 H1 HT 0.417 1.008 0 + 17653 WT1 6022 TIP3 H2 HT 0.417 1.008 0 + 17654 WT1 6024 TIP3 OH2 OT -0.834 15.9994 0 + 17655 WT1 6024 TIP3 H1 HT 0.417 1.008 0 + 17656 WT1 6024 TIP3 H2 HT 0.417 1.008 0 + 17657 WT1 6025 TIP3 OH2 OT -0.834 15.9994 0 + 17658 WT1 6025 TIP3 H1 HT 0.417 1.008 0 + 17659 WT1 6025 TIP3 H2 HT 0.417 1.008 0 + 17660 WT1 6026 TIP3 OH2 OT -0.834 15.9994 0 + 17661 WT1 6026 TIP3 H1 HT 0.417 1.008 0 + 17662 WT1 6026 TIP3 H2 HT 0.417 1.008 0 + 17663 WT1 6027 TIP3 OH2 OT -0.834 15.9994 0 + 17664 WT1 6027 TIP3 H1 HT 0.417 1.008 0 + 17665 WT1 6027 TIP3 H2 HT 0.417 1.008 0 + 17666 WT1 6028 TIP3 OH2 OT -0.834 15.9994 0 + 17667 WT1 6028 TIP3 H1 HT 0.417 1.008 0 + 17668 WT1 6028 TIP3 H2 HT 0.417 1.008 0 + 17669 WT1 6030 TIP3 OH2 OT -0.834 15.9994 0 + 17670 WT1 6030 TIP3 H1 HT 0.417 1.008 0 + 17671 WT1 6030 TIP3 H2 HT 0.417 1.008 0 + 17672 WT1 6031 TIP3 OH2 OT -0.834 15.9994 0 + 17673 WT1 6031 TIP3 H1 HT 0.417 1.008 0 + 17674 WT1 6031 TIP3 H2 HT 0.417 1.008 0 + 17675 WT1 6032 TIP3 OH2 OT -0.834 15.9994 0 + 17676 WT1 6032 TIP3 H1 HT 0.417 1.008 0 + 17677 WT1 6032 TIP3 H2 HT 0.417 1.008 0 + 17678 WT1 6034 TIP3 OH2 OT -0.834 15.9994 0 + 17679 WT1 6034 TIP3 H1 HT 0.417 1.008 0 + 17680 WT1 6034 TIP3 H2 HT 0.417 1.008 0 + 17681 WT1 6035 TIP3 OH2 OT -0.834 15.9994 0 + 17682 WT1 6035 TIP3 H1 HT 0.417 1.008 0 + 17683 WT1 6035 TIP3 H2 HT 0.417 1.008 0 + 17684 WT1 6037 TIP3 OH2 OT -0.834 15.9994 0 + 17685 WT1 6037 TIP3 H1 HT 0.417 1.008 0 + 17686 WT1 6037 TIP3 H2 HT 0.417 1.008 0 + 17687 WT1 6040 TIP3 OH2 OT -0.834 15.9994 0 + 17688 WT1 6040 TIP3 H1 HT 0.417 1.008 0 + 17689 WT1 6040 TIP3 H2 HT 0.417 1.008 0 + 17690 WT1 6043 TIP3 OH2 OT -0.834 15.9994 0 + 17691 WT1 6043 TIP3 H1 HT 0.417 1.008 0 + 17692 WT1 6043 TIP3 H2 HT 0.417 1.008 0 + 17693 WT1 6044 TIP3 OH2 OT -0.834 15.9994 0 + 17694 WT1 6044 TIP3 H1 HT 0.417 1.008 0 + 17695 WT1 6044 TIP3 H2 HT 0.417 1.008 0 + 17696 WT1 6045 TIP3 OH2 OT -0.834 15.9994 0 + 17697 WT1 6045 TIP3 H1 HT 0.417 1.008 0 + 17698 WT1 6045 TIP3 H2 HT 0.417 1.008 0 + 17699 WT1 6046 TIP3 OH2 OT -0.834 15.9994 0 + 17700 WT1 6046 TIP3 H1 HT 0.417 1.008 0 + 17701 WT1 6046 TIP3 H2 HT 0.417 1.008 0 + 17702 WT1 6048 TIP3 OH2 OT -0.834 15.9994 0 + 17703 WT1 6048 TIP3 H1 HT 0.417 1.008 0 + 17704 WT1 6048 TIP3 H2 HT 0.417 1.008 0 + 17705 WT1 6049 TIP3 OH2 OT -0.834 15.9994 0 + 17706 WT1 6049 TIP3 H1 HT 0.417 1.008 0 + 17707 WT1 6049 TIP3 H2 HT 0.417 1.008 0 + 17708 WT1 6050 TIP3 OH2 OT -0.834 15.9994 0 + 17709 WT1 6050 TIP3 H1 HT 0.417 1.008 0 + 17710 WT1 6050 TIP3 H2 HT 0.417 1.008 0 + 17711 WT1 6051 TIP3 OH2 OT -0.834 15.9994 0 + 17712 WT1 6051 TIP3 H1 HT 0.417 1.008 0 + 17713 WT1 6051 TIP3 H2 HT 0.417 1.008 0 + 17714 WT1 6052 TIP3 OH2 OT -0.834 15.9994 0 + 17715 WT1 6052 TIP3 H1 HT 0.417 1.008 0 + 17716 WT1 6052 TIP3 H2 HT 0.417 1.008 0 + 17717 WT1 6053 TIP3 OH2 OT -0.834 15.9994 0 + 17718 WT1 6053 TIP3 H1 HT 0.417 1.008 0 + 17719 WT1 6053 TIP3 H2 HT 0.417 1.008 0 + 17720 WT1 6054 TIP3 OH2 OT -0.834 15.9994 0 + 17721 WT1 6054 TIP3 H1 HT 0.417 1.008 0 + 17722 WT1 6054 TIP3 H2 HT 0.417 1.008 0 + 17723 WT1 6055 TIP3 OH2 OT -0.834 15.9994 0 + 17724 WT1 6055 TIP3 H1 HT 0.417 1.008 0 + 17725 WT1 6055 TIP3 H2 HT 0.417 1.008 0 + 17726 WT1 6056 TIP3 OH2 OT -0.834 15.9994 0 + 17727 WT1 6056 TIP3 H1 HT 0.417 1.008 0 + 17728 WT1 6056 TIP3 H2 HT 0.417 1.008 0 + 17729 WT1 6058 TIP3 OH2 OT -0.834 15.9994 0 + 17730 WT1 6058 TIP3 H1 HT 0.417 1.008 0 + 17731 WT1 6058 TIP3 H2 HT 0.417 1.008 0 + 17732 WT1 6059 TIP3 OH2 OT -0.834 15.9994 0 + 17733 WT1 6059 TIP3 H1 HT 0.417 1.008 0 + 17734 WT1 6059 TIP3 H2 HT 0.417 1.008 0 + 17735 WT1 6061 TIP3 OH2 OT -0.834 15.9994 0 + 17736 WT1 6061 TIP3 H1 HT 0.417 1.008 0 + 17737 WT1 6061 TIP3 H2 HT 0.417 1.008 0 + 17738 WT1 6062 TIP3 OH2 OT -0.834 15.9994 0 + 17739 WT1 6062 TIP3 H1 HT 0.417 1.008 0 + 17740 WT1 6062 TIP3 H2 HT 0.417 1.008 0 + 17741 WT1 6063 TIP3 OH2 OT -0.834 15.9994 0 + 17742 WT1 6063 TIP3 H1 HT 0.417 1.008 0 + 17743 WT1 6063 TIP3 H2 HT 0.417 1.008 0 + 17744 WT1 6064 TIP3 OH2 OT -0.834 15.9994 0 + 17745 WT1 6064 TIP3 H1 HT 0.417 1.008 0 + 17746 WT1 6064 TIP3 H2 HT 0.417 1.008 0 + 17747 WT1 6065 TIP3 OH2 OT -0.834 15.9994 0 + 17748 WT1 6065 TIP3 H1 HT 0.417 1.008 0 + 17749 WT1 6065 TIP3 H2 HT 0.417 1.008 0 + 17750 WT1 6066 TIP3 OH2 OT -0.834 15.9994 0 + 17751 WT1 6066 TIP3 H1 HT 0.417 1.008 0 + 17752 WT1 6066 TIP3 H2 HT 0.417 1.008 0 + 17753 WT1 6067 TIP3 OH2 OT -0.834 15.9994 0 + 17754 WT1 6067 TIP3 H1 HT 0.417 1.008 0 + 17755 WT1 6067 TIP3 H2 HT 0.417 1.008 0 + 17756 WT1 6068 TIP3 OH2 OT -0.834 15.9994 0 + 17757 WT1 6068 TIP3 H1 HT 0.417 1.008 0 + 17758 WT1 6068 TIP3 H2 HT 0.417 1.008 0 + 17759 WT1 6069 TIP3 OH2 OT -0.834 15.9994 0 + 17760 WT1 6069 TIP3 H1 HT 0.417 1.008 0 + 17761 WT1 6069 TIP3 H2 HT 0.417 1.008 0 + 17762 WT1 6070 TIP3 OH2 OT -0.834 15.9994 0 + 17763 WT1 6070 TIP3 H1 HT 0.417 1.008 0 + 17764 WT1 6070 TIP3 H2 HT 0.417 1.008 0 + 17765 WT1 6071 TIP3 OH2 OT -0.834 15.9994 0 + 17766 WT1 6071 TIP3 H1 HT 0.417 1.008 0 + 17767 WT1 6071 TIP3 H2 HT 0.417 1.008 0 + 17768 WT1 6072 TIP3 OH2 OT -0.834 15.9994 0 + 17769 WT1 6072 TIP3 H1 HT 0.417 1.008 0 + 17770 WT1 6072 TIP3 H2 HT 0.417 1.008 0 + 17771 WT1 6073 TIP3 OH2 OT -0.834 15.9994 0 + 17772 WT1 6073 TIP3 H1 HT 0.417 1.008 0 + 17773 WT1 6073 TIP3 H2 HT 0.417 1.008 0 + 17774 WT1 6074 TIP3 OH2 OT -0.834 15.9994 0 + 17775 WT1 6074 TIP3 H1 HT 0.417 1.008 0 + 17776 WT1 6074 TIP3 H2 HT 0.417 1.008 0 + 17777 WT1 6075 TIP3 OH2 OT -0.834 15.9994 0 + 17778 WT1 6075 TIP3 H1 HT 0.417 1.008 0 + 17779 WT1 6075 TIP3 H2 HT 0.417 1.008 0 + 17780 WT1 6076 TIP3 OH2 OT -0.834 15.9994 0 + 17781 WT1 6076 TIP3 H1 HT 0.417 1.008 0 + 17782 WT1 6076 TIP3 H2 HT 0.417 1.008 0 + 17783 WT1 6077 TIP3 OH2 OT -0.834 15.9994 0 + 17784 WT1 6077 TIP3 H1 HT 0.417 1.008 0 + 17785 WT1 6077 TIP3 H2 HT 0.417 1.008 0 + 17786 WT1 6078 TIP3 OH2 OT -0.834 15.9994 0 + 17787 WT1 6078 TIP3 H1 HT 0.417 1.008 0 + 17788 WT1 6078 TIP3 H2 HT 0.417 1.008 0 + 17789 WT1 6079 TIP3 OH2 OT -0.834 15.9994 0 + 17790 WT1 6079 TIP3 H1 HT 0.417 1.008 0 + 17791 WT1 6079 TIP3 H2 HT 0.417 1.008 0 + 17792 WT1 6081 TIP3 OH2 OT -0.834 15.9994 0 + 17793 WT1 6081 TIP3 H1 HT 0.417 1.008 0 + 17794 WT1 6081 TIP3 H2 HT 0.417 1.008 0 + 17795 WT1 6083 TIP3 OH2 OT -0.834 15.9994 0 + 17796 WT1 6083 TIP3 H1 HT 0.417 1.008 0 + 17797 WT1 6083 TIP3 H2 HT 0.417 1.008 0 + 17798 WT1 6084 TIP3 OH2 OT -0.834 15.9994 0 + 17799 WT1 6084 TIP3 H1 HT 0.417 1.008 0 + 17800 WT1 6084 TIP3 H2 HT 0.417 1.008 0 + 17801 WT1 6085 TIP3 OH2 OT -0.834 15.9994 0 + 17802 WT1 6085 TIP3 H1 HT 0.417 1.008 0 + 17803 WT1 6085 TIP3 H2 HT 0.417 1.008 0 + 17804 WT1 6086 TIP3 OH2 OT -0.834 15.9994 0 + 17805 WT1 6086 TIP3 H1 HT 0.417 1.008 0 + 17806 WT1 6086 TIP3 H2 HT 0.417 1.008 0 + 17807 WT1 6087 TIP3 OH2 OT -0.834 15.9994 0 + 17808 WT1 6087 TIP3 H1 HT 0.417 1.008 0 + 17809 WT1 6087 TIP3 H2 HT 0.417 1.008 0 + 17810 WT1 6088 TIP3 OH2 OT -0.834 15.9994 0 + 17811 WT1 6088 TIP3 H1 HT 0.417 1.008 0 + 17812 WT1 6088 TIP3 H2 HT 0.417 1.008 0 + 17813 WT1 6089 TIP3 OH2 OT -0.834 15.9994 0 + 17814 WT1 6089 TIP3 H1 HT 0.417 1.008 0 + 17815 WT1 6089 TIP3 H2 HT 0.417 1.008 0 + 17816 WT1 6090 TIP3 OH2 OT -0.834 15.9994 0 + 17817 WT1 6090 TIP3 H1 HT 0.417 1.008 0 + 17818 WT1 6090 TIP3 H2 HT 0.417 1.008 0 + 17819 WT1 6091 TIP3 OH2 OT -0.834 15.9994 0 + 17820 WT1 6091 TIP3 H1 HT 0.417 1.008 0 + 17821 WT1 6091 TIP3 H2 HT 0.417 1.008 0 + 17822 WT1 6092 TIP3 OH2 OT -0.834 15.9994 0 + 17823 WT1 6092 TIP3 H1 HT 0.417 1.008 0 + 17824 WT1 6092 TIP3 H2 HT 0.417 1.008 0 + 17825 WT1 6093 TIP3 OH2 OT -0.834 15.9994 0 + 17826 WT1 6093 TIP3 H1 HT 0.417 1.008 0 + 17827 WT1 6093 TIP3 H2 HT 0.417 1.008 0 + 17828 WT1 6094 TIP3 OH2 OT -0.834 15.9994 0 + 17829 WT1 6094 TIP3 H1 HT 0.417 1.008 0 + 17830 WT1 6094 TIP3 H2 HT 0.417 1.008 0 + 17831 WT1 6095 TIP3 OH2 OT -0.834 15.9994 0 + 17832 WT1 6095 TIP3 H1 HT 0.417 1.008 0 + 17833 WT1 6095 TIP3 H2 HT 0.417 1.008 0 + 17834 WT1 6096 TIP3 OH2 OT -0.834 15.9994 0 + 17835 WT1 6096 TIP3 H1 HT 0.417 1.008 0 + 17836 WT1 6096 TIP3 H2 HT 0.417 1.008 0 + 17837 WT1 6097 TIP3 OH2 OT -0.834 15.9994 0 + 17838 WT1 6097 TIP3 H1 HT 0.417 1.008 0 + 17839 WT1 6097 TIP3 H2 HT 0.417 1.008 0 + 17840 WT1 6098 TIP3 OH2 OT -0.834 15.9994 0 + 17841 WT1 6098 TIP3 H1 HT 0.417 1.008 0 + 17842 WT1 6098 TIP3 H2 HT 0.417 1.008 0 + 17843 WT1 6099 TIP3 OH2 OT -0.834 15.9994 0 + 17844 WT1 6099 TIP3 H1 HT 0.417 1.008 0 + 17845 WT1 6099 TIP3 H2 HT 0.417 1.008 0 + 17846 WT1 6100 TIP3 OH2 OT -0.834 15.9994 0 + 17847 WT1 6100 TIP3 H1 HT 0.417 1.008 0 + 17848 WT1 6100 TIP3 H2 HT 0.417 1.008 0 + 17849 WT1 6101 TIP3 OH2 OT -0.834 15.9994 0 + 17850 WT1 6101 TIP3 H1 HT 0.417 1.008 0 + 17851 WT1 6101 TIP3 H2 HT 0.417 1.008 0 + 17852 WT1 6102 TIP3 OH2 OT -0.834 15.9994 0 + 17853 WT1 6102 TIP3 H1 HT 0.417 1.008 0 + 17854 WT1 6102 TIP3 H2 HT 0.417 1.008 0 + 17855 WT1 6105 TIP3 OH2 OT -0.834 15.9994 0 + 17856 WT1 6105 TIP3 H1 HT 0.417 1.008 0 + 17857 WT1 6105 TIP3 H2 HT 0.417 1.008 0 + 17858 WT1 6106 TIP3 OH2 OT -0.834 15.9994 0 + 17859 WT1 6106 TIP3 H1 HT 0.417 1.008 0 + 17860 WT1 6106 TIP3 H2 HT 0.417 1.008 0 + 17861 WT1 6108 TIP3 OH2 OT -0.834 15.9994 0 + 17862 WT1 6108 TIP3 H1 HT 0.417 1.008 0 + 17863 WT1 6108 TIP3 H2 HT 0.417 1.008 0 + 17864 WT1 6109 TIP3 OH2 OT -0.834 15.9994 0 + 17865 WT1 6109 TIP3 H1 HT 0.417 1.008 0 + 17866 WT1 6109 TIP3 H2 HT 0.417 1.008 0 + 17867 WT1 6110 TIP3 OH2 OT -0.834 15.9994 0 + 17868 WT1 6110 TIP3 H1 HT 0.417 1.008 0 + 17869 WT1 6110 TIP3 H2 HT 0.417 1.008 0 + 17870 WT1 6111 TIP3 OH2 OT -0.834 15.9994 0 + 17871 WT1 6111 TIP3 H1 HT 0.417 1.008 0 + 17872 WT1 6111 TIP3 H2 HT 0.417 1.008 0 + 17873 WT1 6112 TIP3 OH2 OT -0.834 15.9994 0 + 17874 WT1 6112 TIP3 H1 HT 0.417 1.008 0 + 17875 WT1 6112 TIP3 H2 HT 0.417 1.008 0 + 17876 WT1 6113 TIP3 OH2 OT -0.834 15.9994 0 + 17877 WT1 6113 TIP3 H1 HT 0.417 1.008 0 + 17878 WT1 6113 TIP3 H2 HT 0.417 1.008 0 + 17879 WT1 6115 TIP3 OH2 OT -0.834 15.9994 0 + 17880 WT1 6115 TIP3 H1 HT 0.417 1.008 0 + 17881 WT1 6115 TIP3 H2 HT 0.417 1.008 0 + 17882 WT1 6116 TIP3 OH2 OT -0.834 15.9994 0 + 17883 WT1 6116 TIP3 H1 HT 0.417 1.008 0 + 17884 WT1 6116 TIP3 H2 HT 0.417 1.008 0 + 17885 WT1 6117 TIP3 OH2 OT -0.834 15.9994 0 + 17886 WT1 6117 TIP3 H1 HT 0.417 1.008 0 + 17887 WT1 6117 TIP3 H2 HT 0.417 1.008 0 + 17888 WT1 6118 TIP3 OH2 OT -0.834 15.9994 0 + 17889 WT1 6118 TIP3 H1 HT 0.417 1.008 0 + 17890 WT1 6118 TIP3 H2 HT 0.417 1.008 0 + 17891 WT1 6119 TIP3 OH2 OT -0.834 15.9994 0 + 17892 WT1 6119 TIP3 H1 HT 0.417 1.008 0 + 17893 WT1 6119 TIP3 H2 HT 0.417 1.008 0 + 17894 WT1 6120 TIP3 OH2 OT -0.834 15.9994 0 + 17895 WT1 6120 TIP3 H1 HT 0.417 1.008 0 + 17896 WT1 6120 TIP3 H2 HT 0.417 1.008 0 + 17897 WT1 6121 TIP3 OH2 OT -0.834 15.9994 0 + 17898 WT1 6121 TIP3 H1 HT 0.417 1.008 0 + 17899 WT1 6121 TIP3 H2 HT 0.417 1.008 0 + 17900 WT1 6122 TIP3 OH2 OT -0.834 15.9994 0 + 17901 WT1 6122 TIP3 H1 HT 0.417 1.008 0 + 17902 WT1 6122 TIP3 H2 HT 0.417 1.008 0 + 17903 WT1 6123 TIP3 OH2 OT -0.834 15.9994 0 + 17904 WT1 6123 TIP3 H1 HT 0.417 1.008 0 + 17905 WT1 6123 TIP3 H2 HT 0.417 1.008 0 + 17906 WT1 6124 TIP3 OH2 OT -0.834 15.9994 0 + 17907 WT1 6124 TIP3 H1 HT 0.417 1.008 0 + 17908 WT1 6124 TIP3 H2 HT 0.417 1.008 0 + 17909 WT1 6125 TIP3 OH2 OT -0.834 15.9994 0 + 17910 WT1 6125 TIP3 H1 HT 0.417 1.008 0 + 17911 WT1 6125 TIP3 H2 HT 0.417 1.008 0 + 17912 WT1 6126 TIP3 OH2 OT -0.834 15.9994 0 + 17913 WT1 6126 TIP3 H1 HT 0.417 1.008 0 + 17914 WT1 6126 TIP3 H2 HT 0.417 1.008 0 + 17915 WT1 6127 TIP3 OH2 OT -0.834 15.9994 0 + 17916 WT1 6127 TIP3 H1 HT 0.417 1.008 0 + 17917 WT1 6127 TIP3 H2 HT 0.417 1.008 0 + 17918 WT1 6128 TIP3 OH2 OT -0.834 15.9994 0 + 17919 WT1 6128 TIP3 H1 HT 0.417 1.008 0 + 17920 WT1 6128 TIP3 H2 HT 0.417 1.008 0 + 17921 WT1 6129 TIP3 OH2 OT -0.834 15.9994 0 + 17922 WT1 6129 TIP3 H1 HT 0.417 1.008 0 + 17923 WT1 6129 TIP3 H2 HT 0.417 1.008 0 + 17924 WT1 6130 TIP3 OH2 OT -0.834 15.9994 0 + 17925 WT1 6130 TIP3 H1 HT 0.417 1.008 0 + 17926 WT1 6130 TIP3 H2 HT 0.417 1.008 0 + 17927 WT1 6131 TIP3 OH2 OT -0.834 15.9994 0 + 17928 WT1 6131 TIP3 H1 HT 0.417 1.008 0 + 17929 WT1 6131 TIP3 H2 HT 0.417 1.008 0 + 17930 WT1 6132 TIP3 OH2 OT -0.834 15.9994 0 + 17931 WT1 6132 TIP3 H1 HT 0.417 1.008 0 + 17932 WT1 6132 TIP3 H2 HT 0.417 1.008 0 + 17933 WT1 6133 TIP3 OH2 OT -0.834 15.9994 0 + 17934 WT1 6133 TIP3 H1 HT 0.417 1.008 0 + 17935 WT1 6133 TIP3 H2 HT 0.417 1.008 0 + 17936 WT1 6134 TIP3 OH2 OT -0.834 15.9994 0 + 17937 WT1 6134 TIP3 H1 HT 0.417 1.008 0 + 17938 WT1 6134 TIP3 H2 HT 0.417 1.008 0 + 17939 WT1 6135 TIP3 OH2 OT -0.834 15.9994 0 + 17940 WT1 6135 TIP3 H1 HT 0.417 1.008 0 + 17941 WT1 6135 TIP3 H2 HT 0.417 1.008 0 + 17942 WT1 6136 TIP3 OH2 OT -0.834 15.9994 0 + 17943 WT1 6136 TIP3 H1 HT 0.417 1.008 0 + 17944 WT1 6136 TIP3 H2 HT 0.417 1.008 0 + 17945 WT1 6137 TIP3 OH2 OT -0.834 15.9994 0 + 17946 WT1 6137 TIP3 H1 HT 0.417 1.008 0 + 17947 WT1 6137 TIP3 H2 HT 0.417 1.008 0 + 17948 WT1 6138 TIP3 OH2 OT -0.834 15.9994 0 + 17949 WT1 6138 TIP3 H1 HT 0.417 1.008 0 + 17950 WT1 6138 TIP3 H2 HT 0.417 1.008 0 + 17951 WT1 6139 TIP3 OH2 OT -0.834 15.9994 0 + 17952 WT1 6139 TIP3 H1 HT 0.417 1.008 0 + 17953 WT1 6139 TIP3 H2 HT 0.417 1.008 0 + 17954 WT1 6140 TIP3 OH2 OT -0.834 15.9994 0 + 17955 WT1 6140 TIP3 H1 HT 0.417 1.008 0 + 17956 WT1 6140 TIP3 H2 HT 0.417 1.008 0 + 17957 WT1 6141 TIP3 OH2 OT -0.834 15.9994 0 + 17958 WT1 6141 TIP3 H1 HT 0.417 1.008 0 + 17959 WT1 6141 TIP3 H2 HT 0.417 1.008 0 + 17960 WT1 6142 TIP3 OH2 OT -0.834 15.9994 0 + 17961 WT1 6142 TIP3 H1 HT 0.417 1.008 0 + 17962 WT1 6142 TIP3 H2 HT 0.417 1.008 0 + 17963 WT1 6143 TIP3 OH2 OT -0.834 15.9994 0 + 17964 WT1 6143 TIP3 H1 HT 0.417 1.008 0 + 17965 WT1 6143 TIP3 H2 HT 0.417 1.008 0 + 17966 WT1 6144 TIP3 OH2 OT -0.834 15.9994 0 + 17967 WT1 6144 TIP3 H1 HT 0.417 1.008 0 + 17968 WT1 6144 TIP3 H2 HT 0.417 1.008 0 + 17969 WT1 6145 TIP3 OH2 OT -0.834 15.9994 0 + 17970 WT1 6145 TIP3 H1 HT 0.417 1.008 0 + 17971 WT1 6145 TIP3 H2 HT 0.417 1.008 0 + 17972 WT1 6146 TIP3 OH2 OT -0.834 15.9994 0 + 17973 WT1 6146 TIP3 H1 HT 0.417 1.008 0 + 17974 WT1 6146 TIP3 H2 HT 0.417 1.008 0 + 17975 WT1 6147 TIP3 OH2 OT -0.834 15.9994 0 + 17976 WT1 6147 TIP3 H1 HT 0.417 1.008 0 + 17977 WT1 6147 TIP3 H2 HT 0.417 1.008 0 + 17978 WT1 6148 TIP3 OH2 OT -0.834 15.9994 0 + 17979 WT1 6148 TIP3 H1 HT 0.417 1.008 0 + 17980 WT1 6148 TIP3 H2 HT 0.417 1.008 0 + 17981 WT1 6149 TIP3 OH2 OT -0.834 15.9994 0 + 17982 WT1 6149 TIP3 H1 HT 0.417 1.008 0 + 17983 WT1 6149 TIP3 H2 HT 0.417 1.008 0 + 17984 WT1 6150 TIP3 OH2 OT -0.834 15.9994 0 + 17985 WT1 6150 TIP3 H1 HT 0.417 1.008 0 + 17986 WT1 6150 TIP3 H2 HT 0.417 1.008 0 + 17987 WT1 6151 TIP3 OH2 OT -0.834 15.9994 0 + 17988 WT1 6151 TIP3 H1 HT 0.417 1.008 0 + 17989 WT1 6151 TIP3 H2 HT 0.417 1.008 0 + 17990 WT1 6152 TIP3 OH2 OT -0.834 15.9994 0 + 17991 WT1 6152 TIP3 H1 HT 0.417 1.008 0 + 17992 WT1 6152 TIP3 H2 HT 0.417 1.008 0 + 17993 WT1 6153 TIP3 OH2 OT -0.834 15.9994 0 + 17994 WT1 6153 TIP3 H1 HT 0.417 1.008 0 + 17995 WT1 6153 TIP3 H2 HT 0.417 1.008 0 + 17996 WT1 6154 TIP3 OH2 OT -0.834 15.9994 0 + 17997 WT1 6154 TIP3 H1 HT 0.417 1.008 0 + 17998 WT1 6154 TIP3 H2 HT 0.417 1.008 0 + 17999 WT1 6155 TIP3 OH2 OT -0.834 15.9994 0 + 18000 WT1 6155 TIP3 H1 HT 0.417 1.008 0 + 18001 WT1 6155 TIP3 H2 HT 0.417 1.008 0 + 18002 WT1 6156 TIP3 OH2 OT -0.834 15.9994 0 + 18003 WT1 6156 TIP3 H1 HT 0.417 1.008 0 + 18004 WT1 6156 TIP3 H2 HT 0.417 1.008 0 + 18005 WT1 6157 TIP3 OH2 OT -0.834 15.9994 0 + 18006 WT1 6157 TIP3 H1 HT 0.417 1.008 0 + 18007 WT1 6157 TIP3 H2 HT 0.417 1.008 0 + 18008 WT1 6158 TIP3 OH2 OT -0.834 15.9994 0 + 18009 WT1 6158 TIP3 H1 HT 0.417 1.008 0 + 18010 WT1 6158 TIP3 H2 HT 0.417 1.008 0 + 18011 WT1 6159 TIP3 OH2 OT -0.834 15.9994 0 + 18012 WT1 6159 TIP3 H1 HT 0.417 1.008 0 + 18013 WT1 6159 TIP3 H2 HT 0.417 1.008 0 + 18014 WT1 6160 TIP3 OH2 OT -0.834 15.9994 0 + 18015 WT1 6160 TIP3 H1 HT 0.417 1.008 0 + 18016 WT1 6160 TIP3 H2 HT 0.417 1.008 0 + 18017 WT1 6162 TIP3 OH2 OT -0.834 15.9994 0 + 18018 WT1 6162 TIP3 H1 HT 0.417 1.008 0 + 18019 WT1 6162 TIP3 H2 HT 0.417 1.008 0 + 18020 WT1 6163 TIP3 OH2 OT -0.834 15.9994 0 + 18021 WT1 6163 TIP3 H1 HT 0.417 1.008 0 + 18022 WT1 6163 TIP3 H2 HT 0.417 1.008 0 + 18023 WT1 6164 TIP3 OH2 OT -0.834 15.9994 0 + 18024 WT1 6164 TIP3 H1 HT 0.417 1.008 0 + 18025 WT1 6164 TIP3 H2 HT 0.417 1.008 0 + 18026 WT1 6165 TIP3 OH2 OT -0.834 15.9994 0 + 18027 WT1 6165 TIP3 H1 HT 0.417 1.008 0 + 18028 WT1 6165 TIP3 H2 HT 0.417 1.008 0 + 18029 WT1 6166 TIP3 OH2 OT -0.834 15.9994 0 + 18030 WT1 6166 TIP3 H1 HT 0.417 1.008 0 + 18031 WT1 6166 TIP3 H2 HT 0.417 1.008 0 + 18032 WT1 6167 TIP3 OH2 OT -0.834 15.9994 0 + 18033 WT1 6167 TIP3 H1 HT 0.417 1.008 0 + 18034 WT1 6167 TIP3 H2 HT 0.417 1.008 0 + 18035 WT1 6168 TIP3 OH2 OT -0.834 15.9994 0 + 18036 WT1 6168 TIP3 H1 HT 0.417 1.008 0 + 18037 WT1 6168 TIP3 H2 HT 0.417 1.008 0 + 18038 WT1 6169 TIP3 OH2 OT -0.834 15.9994 0 + 18039 WT1 6169 TIP3 H1 HT 0.417 1.008 0 + 18040 WT1 6169 TIP3 H2 HT 0.417 1.008 0 + 18041 WT1 6170 TIP3 OH2 OT -0.834 15.9994 0 + 18042 WT1 6170 TIP3 H1 HT 0.417 1.008 0 + 18043 WT1 6170 TIP3 H2 HT 0.417 1.008 0 + 18044 WT1 6171 TIP3 OH2 OT -0.834 15.9994 0 + 18045 WT1 6171 TIP3 H1 HT 0.417 1.008 0 + 18046 WT1 6171 TIP3 H2 HT 0.417 1.008 0 + 18047 WT1 6172 TIP3 OH2 OT -0.834 15.9994 0 + 18048 WT1 6172 TIP3 H1 HT 0.417 1.008 0 + 18049 WT1 6172 TIP3 H2 HT 0.417 1.008 0 + 18050 WT1 6173 TIP3 OH2 OT -0.834 15.9994 0 + 18051 WT1 6173 TIP3 H1 HT 0.417 1.008 0 + 18052 WT1 6173 TIP3 H2 HT 0.417 1.008 0 + 18053 WT1 6175 TIP3 OH2 OT -0.834 15.9994 0 + 18054 WT1 6175 TIP3 H1 HT 0.417 1.008 0 + 18055 WT1 6175 TIP3 H2 HT 0.417 1.008 0 + 18056 WT1 6176 TIP3 OH2 OT -0.834 15.9994 0 + 18057 WT1 6176 TIP3 H1 HT 0.417 1.008 0 + 18058 WT1 6176 TIP3 H2 HT 0.417 1.008 0 + 18059 WT1 6177 TIP3 OH2 OT -0.834 15.9994 0 + 18060 WT1 6177 TIP3 H1 HT 0.417 1.008 0 + 18061 WT1 6177 TIP3 H2 HT 0.417 1.008 0 + 18062 WT1 6178 TIP3 OH2 OT -0.834 15.9994 0 + 18063 WT1 6178 TIP3 H1 HT 0.417 1.008 0 + 18064 WT1 6178 TIP3 H2 HT 0.417 1.008 0 + 18065 WT1 6180 TIP3 OH2 OT -0.834 15.9994 0 + 18066 WT1 6180 TIP3 H1 HT 0.417 1.008 0 + 18067 WT1 6180 TIP3 H2 HT 0.417 1.008 0 + 18068 WT1 6181 TIP3 OH2 OT -0.834 15.9994 0 + 18069 WT1 6181 TIP3 H1 HT 0.417 1.008 0 + 18070 WT1 6181 TIP3 H2 HT 0.417 1.008 0 + 18071 WT1 6182 TIP3 OH2 OT -0.834 15.9994 0 + 18072 WT1 6182 TIP3 H1 HT 0.417 1.008 0 + 18073 WT1 6182 TIP3 H2 HT 0.417 1.008 0 + 18074 WT1 6183 TIP3 OH2 OT -0.834 15.9994 0 + 18075 WT1 6183 TIP3 H1 HT 0.417 1.008 0 + 18076 WT1 6183 TIP3 H2 HT 0.417 1.008 0 + 18077 WT1 6184 TIP3 OH2 OT -0.834 15.9994 0 + 18078 WT1 6184 TIP3 H1 HT 0.417 1.008 0 + 18079 WT1 6184 TIP3 H2 HT 0.417 1.008 0 + 18080 WT1 6185 TIP3 OH2 OT -0.834 15.9994 0 + 18081 WT1 6185 TIP3 H1 HT 0.417 1.008 0 + 18082 WT1 6185 TIP3 H2 HT 0.417 1.008 0 + 18083 WT1 6186 TIP3 OH2 OT -0.834 15.9994 0 + 18084 WT1 6186 TIP3 H1 HT 0.417 1.008 0 + 18085 WT1 6186 TIP3 H2 HT 0.417 1.008 0 + 18086 WT1 6187 TIP3 OH2 OT -0.834 15.9994 0 + 18087 WT1 6187 TIP3 H1 HT 0.417 1.008 0 + 18088 WT1 6187 TIP3 H2 HT 0.417 1.008 0 + 18089 WT1 6188 TIP3 OH2 OT -0.834 15.9994 0 + 18090 WT1 6188 TIP3 H1 HT 0.417 1.008 0 + 18091 WT1 6188 TIP3 H2 HT 0.417 1.008 0 + 18092 WT1 6189 TIP3 OH2 OT -0.834 15.9994 0 + 18093 WT1 6189 TIP3 H1 HT 0.417 1.008 0 + 18094 WT1 6189 TIP3 H2 HT 0.417 1.008 0 + 18095 WT1 6190 TIP3 OH2 OT -0.834 15.9994 0 + 18096 WT1 6190 TIP3 H1 HT 0.417 1.008 0 + 18097 WT1 6190 TIP3 H2 HT 0.417 1.008 0 + 18098 WT1 6191 TIP3 OH2 OT -0.834 15.9994 0 + 18099 WT1 6191 TIP3 H1 HT 0.417 1.008 0 + 18100 WT1 6191 TIP3 H2 HT 0.417 1.008 0 + 18101 WT1 6192 TIP3 OH2 OT -0.834 15.9994 0 + 18102 WT1 6192 TIP3 H1 HT 0.417 1.008 0 + 18103 WT1 6192 TIP3 H2 HT 0.417 1.008 0 + 18104 WT1 6193 TIP3 OH2 OT -0.834 15.9994 0 + 18105 WT1 6193 TIP3 H1 HT 0.417 1.008 0 + 18106 WT1 6193 TIP3 H2 HT 0.417 1.008 0 + 18107 WT1 6194 TIP3 OH2 OT -0.834 15.9994 0 + 18108 WT1 6194 TIP3 H1 HT 0.417 1.008 0 + 18109 WT1 6194 TIP3 H2 HT 0.417 1.008 0 + 18110 WT1 6195 TIP3 OH2 OT -0.834 15.9994 0 + 18111 WT1 6195 TIP3 H1 HT 0.417 1.008 0 + 18112 WT1 6195 TIP3 H2 HT 0.417 1.008 0 + 18113 WT1 6196 TIP3 OH2 OT -0.834 15.9994 0 + 18114 WT1 6196 TIP3 H1 HT 0.417 1.008 0 + 18115 WT1 6196 TIP3 H2 HT 0.417 1.008 0 + 18116 WT1 6197 TIP3 OH2 OT -0.834 15.9994 0 + 18117 WT1 6197 TIP3 H1 HT 0.417 1.008 0 + 18118 WT1 6197 TIP3 H2 HT 0.417 1.008 0 + 18119 WT1 6198 TIP3 OH2 OT -0.834 15.9994 0 + 18120 WT1 6198 TIP3 H1 HT 0.417 1.008 0 + 18121 WT1 6198 TIP3 H2 HT 0.417 1.008 0 + 18122 WT1 6199 TIP3 OH2 OT -0.834 15.9994 0 + 18123 WT1 6199 TIP3 H1 HT 0.417 1.008 0 + 18124 WT1 6199 TIP3 H2 HT 0.417 1.008 0 + 18125 WT1 6200 TIP3 OH2 OT -0.834 15.9994 0 + 18126 WT1 6200 TIP3 H1 HT 0.417 1.008 0 + 18127 WT1 6200 TIP3 H2 HT 0.417 1.008 0 + 18128 WT1 6201 TIP3 OH2 OT -0.834 15.9994 0 + 18129 WT1 6201 TIP3 H1 HT 0.417 1.008 0 + 18130 WT1 6201 TIP3 H2 HT 0.417 1.008 0 + 18131 WT1 6202 TIP3 OH2 OT -0.834 15.9994 0 + 18132 WT1 6202 TIP3 H1 HT 0.417 1.008 0 + 18133 WT1 6202 TIP3 H2 HT 0.417 1.008 0 + 18134 WT1 6203 TIP3 OH2 OT -0.834 15.9994 0 + 18135 WT1 6203 TIP3 H1 HT 0.417 1.008 0 + 18136 WT1 6203 TIP3 H2 HT 0.417 1.008 0 + 18137 WT1 6204 TIP3 OH2 OT -0.834 15.9994 0 + 18138 WT1 6204 TIP3 H1 HT 0.417 1.008 0 + 18139 WT1 6204 TIP3 H2 HT 0.417 1.008 0 + 18140 WT1 6205 TIP3 OH2 OT -0.834 15.9994 0 + 18141 WT1 6205 TIP3 H1 HT 0.417 1.008 0 + 18142 WT1 6205 TIP3 H2 HT 0.417 1.008 0 + 18143 WT1 6206 TIP3 OH2 OT -0.834 15.9994 0 + 18144 WT1 6206 TIP3 H1 HT 0.417 1.008 0 + 18145 WT1 6206 TIP3 H2 HT 0.417 1.008 0 + 18146 WT1 6207 TIP3 OH2 OT -0.834 15.9994 0 + 18147 WT1 6207 TIP3 H1 HT 0.417 1.008 0 + 18148 WT1 6207 TIP3 H2 HT 0.417 1.008 0 + 18149 WT1 6208 TIP3 OH2 OT -0.834 15.9994 0 + 18150 WT1 6208 TIP3 H1 HT 0.417 1.008 0 + 18151 WT1 6208 TIP3 H2 HT 0.417 1.008 0 + 18152 WT1 6209 TIP3 OH2 OT -0.834 15.9994 0 + 18153 WT1 6209 TIP3 H1 HT 0.417 1.008 0 + 18154 WT1 6209 TIP3 H2 HT 0.417 1.008 0 + 18155 WT1 6210 TIP3 OH2 OT -0.834 15.9994 0 + 18156 WT1 6210 TIP3 H1 HT 0.417 1.008 0 + 18157 WT1 6210 TIP3 H2 HT 0.417 1.008 0 + 18158 WT1 6211 TIP3 OH2 OT -0.834 15.9994 0 + 18159 WT1 6211 TIP3 H1 HT 0.417 1.008 0 + 18160 WT1 6211 TIP3 H2 HT 0.417 1.008 0 + 18161 WT1 6212 TIP3 OH2 OT -0.834 15.9994 0 + 18162 WT1 6212 TIP3 H1 HT 0.417 1.008 0 + 18163 WT1 6212 TIP3 H2 HT 0.417 1.008 0 + 18164 WT1 6213 TIP3 OH2 OT -0.834 15.9994 0 + 18165 WT1 6213 TIP3 H1 HT 0.417 1.008 0 + 18166 WT1 6213 TIP3 H2 HT 0.417 1.008 0 + 18167 WT1 6214 TIP3 OH2 OT -0.834 15.9994 0 + 18168 WT1 6214 TIP3 H1 HT 0.417 1.008 0 + 18169 WT1 6214 TIP3 H2 HT 0.417 1.008 0 + 18170 WT1 6215 TIP3 OH2 OT -0.834 15.9994 0 + 18171 WT1 6215 TIP3 H1 HT 0.417 1.008 0 + 18172 WT1 6215 TIP3 H2 HT 0.417 1.008 0 + 18173 WT1 6216 TIP3 OH2 OT -0.834 15.9994 0 + 18174 WT1 6216 TIP3 H1 HT 0.417 1.008 0 + 18175 WT1 6216 TIP3 H2 HT 0.417 1.008 0 + 18176 WT1 6217 TIP3 OH2 OT -0.834 15.9994 0 + 18177 WT1 6217 TIP3 H1 HT 0.417 1.008 0 + 18178 WT1 6217 TIP3 H2 HT 0.417 1.008 0 + 18179 WT1 6218 TIP3 OH2 OT -0.834 15.9994 0 + 18180 WT1 6218 TIP3 H1 HT 0.417 1.008 0 + 18181 WT1 6218 TIP3 H2 HT 0.417 1.008 0 + 18182 WT1 6219 TIP3 OH2 OT -0.834 15.9994 0 + 18183 WT1 6219 TIP3 H1 HT 0.417 1.008 0 + 18184 WT1 6219 TIP3 H2 HT 0.417 1.008 0 + 18185 WT1 6220 TIP3 OH2 OT -0.834 15.9994 0 + 18186 WT1 6220 TIP3 H1 HT 0.417 1.008 0 + 18187 WT1 6220 TIP3 H2 HT 0.417 1.008 0 + 18188 WT1 6221 TIP3 OH2 OT -0.834 15.9994 0 + 18189 WT1 6221 TIP3 H1 HT 0.417 1.008 0 + 18190 WT1 6221 TIP3 H2 HT 0.417 1.008 0 + 18191 WT1 6222 TIP3 OH2 OT -0.834 15.9994 0 + 18192 WT1 6222 TIP3 H1 HT 0.417 1.008 0 + 18193 WT1 6222 TIP3 H2 HT 0.417 1.008 0 + 18194 WT1 6223 TIP3 OH2 OT -0.834 15.9994 0 + 18195 WT1 6223 TIP3 H1 HT 0.417 1.008 0 + 18196 WT1 6223 TIP3 H2 HT 0.417 1.008 0 + 18197 WT1 6224 TIP3 OH2 OT -0.834 15.9994 0 + 18198 WT1 6224 TIP3 H1 HT 0.417 1.008 0 + 18199 WT1 6224 TIP3 H2 HT 0.417 1.008 0 + 18200 WT1 6225 TIP3 OH2 OT -0.834 15.9994 0 + 18201 WT1 6225 TIP3 H1 HT 0.417 1.008 0 + 18202 WT1 6225 TIP3 H2 HT 0.417 1.008 0 + 18203 WT1 6226 TIP3 OH2 OT -0.834 15.9994 0 + 18204 WT1 6226 TIP3 H1 HT 0.417 1.008 0 + 18205 WT1 6226 TIP3 H2 HT 0.417 1.008 0 + 18206 WT1 6227 TIP3 OH2 OT -0.834 15.9994 0 + 18207 WT1 6227 TIP3 H1 HT 0.417 1.008 0 + 18208 WT1 6227 TIP3 H2 HT 0.417 1.008 0 + 18209 WT1 6228 TIP3 OH2 OT -0.834 15.9994 0 + 18210 WT1 6228 TIP3 H1 HT 0.417 1.008 0 + 18211 WT1 6228 TIP3 H2 HT 0.417 1.008 0 + 18212 WT1 6229 TIP3 OH2 OT -0.834 15.9994 0 + 18213 WT1 6229 TIP3 H1 HT 0.417 1.008 0 + 18214 WT1 6229 TIP3 H2 HT 0.417 1.008 0 + 18215 WT1 6231 TIP3 OH2 OT -0.834 15.9994 0 + 18216 WT1 6231 TIP3 H1 HT 0.417 1.008 0 + 18217 WT1 6231 TIP3 H2 HT 0.417 1.008 0 + 18218 WT1 6232 TIP3 OH2 OT -0.834 15.9994 0 + 18219 WT1 6232 TIP3 H1 HT 0.417 1.008 0 + 18220 WT1 6232 TIP3 H2 HT 0.417 1.008 0 + 18221 WT1 6233 TIP3 OH2 OT -0.834 15.9994 0 + 18222 WT1 6233 TIP3 H1 HT 0.417 1.008 0 + 18223 WT1 6233 TIP3 H2 HT 0.417 1.008 0 + 18224 WT1 6234 TIP3 OH2 OT -0.834 15.9994 0 + 18225 WT1 6234 TIP3 H1 HT 0.417 1.008 0 + 18226 WT1 6234 TIP3 H2 HT 0.417 1.008 0 + 18227 WT1 6235 TIP3 OH2 OT -0.834 15.9994 0 + 18228 WT1 6235 TIP3 H1 HT 0.417 1.008 0 + 18229 WT1 6235 TIP3 H2 HT 0.417 1.008 0 + 18230 WT1 6236 TIP3 OH2 OT -0.834 15.9994 0 + 18231 WT1 6236 TIP3 H1 HT 0.417 1.008 0 + 18232 WT1 6236 TIP3 H2 HT 0.417 1.008 0 + 18233 WT1 6237 TIP3 OH2 OT -0.834 15.9994 0 + 18234 WT1 6237 TIP3 H1 HT 0.417 1.008 0 + 18235 WT1 6237 TIP3 H2 HT 0.417 1.008 0 + 18236 WT1 6238 TIP3 OH2 OT -0.834 15.9994 0 + 18237 WT1 6238 TIP3 H1 HT 0.417 1.008 0 + 18238 WT1 6238 TIP3 H2 HT 0.417 1.008 0 + 18239 WT1 6239 TIP3 OH2 OT -0.834 15.9994 0 + 18240 WT1 6239 TIP3 H1 HT 0.417 1.008 0 + 18241 WT1 6239 TIP3 H2 HT 0.417 1.008 0 + 18242 WT1 6240 TIP3 OH2 OT -0.834 15.9994 0 + 18243 WT1 6240 TIP3 H1 HT 0.417 1.008 0 + 18244 WT1 6240 TIP3 H2 HT 0.417 1.008 0 + 18245 WT1 6242 TIP3 OH2 OT -0.834 15.9994 0 + 18246 WT1 6242 TIP3 H1 HT 0.417 1.008 0 + 18247 WT1 6242 TIP3 H2 HT 0.417 1.008 0 + 18248 WT1 6243 TIP3 OH2 OT -0.834 15.9994 0 + 18249 WT1 6243 TIP3 H1 HT 0.417 1.008 0 + 18250 WT1 6243 TIP3 H2 HT 0.417 1.008 0 + 18251 WT1 6244 TIP3 OH2 OT -0.834 15.9994 0 + 18252 WT1 6244 TIP3 H1 HT 0.417 1.008 0 + 18253 WT1 6244 TIP3 H2 HT 0.417 1.008 0 + 18254 WT1 6245 TIP3 OH2 OT -0.834 15.9994 0 + 18255 WT1 6245 TIP3 H1 HT 0.417 1.008 0 + 18256 WT1 6245 TIP3 H2 HT 0.417 1.008 0 + 18257 WT1 6246 TIP3 OH2 OT -0.834 15.9994 0 + 18258 WT1 6246 TIP3 H1 HT 0.417 1.008 0 + 18259 WT1 6246 TIP3 H2 HT 0.417 1.008 0 + 18260 WT1 6247 TIP3 OH2 OT -0.834 15.9994 0 + 18261 WT1 6247 TIP3 H1 HT 0.417 1.008 0 + 18262 WT1 6247 TIP3 H2 HT 0.417 1.008 0 + 18263 WT1 6248 TIP3 OH2 OT -0.834 15.9994 0 + 18264 WT1 6248 TIP3 H1 HT 0.417 1.008 0 + 18265 WT1 6248 TIP3 H2 HT 0.417 1.008 0 + 18266 WT1 6249 TIP3 OH2 OT -0.834 15.9994 0 + 18267 WT1 6249 TIP3 H1 HT 0.417 1.008 0 + 18268 WT1 6249 TIP3 H2 HT 0.417 1.008 0 + 18269 WT1 6250 TIP3 OH2 OT -0.834 15.9994 0 + 18270 WT1 6250 TIP3 H1 HT 0.417 1.008 0 + 18271 WT1 6250 TIP3 H2 HT 0.417 1.008 0 + 18272 WT1 6251 TIP3 OH2 OT -0.834 15.9994 0 + 18273 WT1 6251 TIP3 H1 HT 0.417 1.008 0 + 18274 WT1 6251 TIP3 H2 HT 0.417 1.008 0 + 18275 WT1 6252 TIP3 OH2 OT -0.834 15.9994 0 + 18276 WT1 6252 TIP3 H1 HT 0.417 1.008 0 + 18277 WT1 6252 TIP3 H2 HT 0.417 1.008 0 + 18278 WT1 6253 TIP3 OH2 OT -0.834 15.9994 0 + 18279 WT1 6253 TIP3 H1 HT 0.417 1.008 0 + 18280 WT1 6253 TIP3 H2 HT 0.417 1.008 0 + 18281 WT1 6254 TIP3 OH2 OT -0.834 15.9994 0 + 18282 WT1 6254 TIP3 H1 HT 0.417 1.008 0 + 18283 WT1 6254 TIP3 H2 HT 0.417 1.008 0 + 18284 WT1 6255 TIP3 OH2 OT -0.834 15.9994 0 + 18285 WT1 6255 TIP3 H1 HT 0.417 1.008 0 + 18286 WT1 6255 TIP3 H2 HT 0.417 1.008 0 + 18287 WT1 6256 TIP3 OH2 OT -0.834 15.9994 0 + 18288 WT1 6256 TIP3 H1 HT 0.417 1.008 0 + 18289 WT1 6256 TIP3 H2 HT 0.417 1.008 0 + 18290 WT1 6257 TIP3 OH2 OT -0.834 15.9994 0 + 18291 WT1 6257 TIP3 H1 HT 0.417 1.008 0 + 18292 WT1 6257 TIP3 H2 HT 0.417 1.008 0 + 18293 WT1 6258 TIP3 OH2 OT -0.834 15.9994 0 + 18294 WT1 6258 TIP3 H1 HT 0.417 1.008 0 + 18295 WT1 6258 TIP3 H2 HT 0.417 1.008 0 + 18296 WT1 6260 TIP3 OH2 OT -0.834 15.9994 0 + 18297 WT1 6260 TIP3 H1 HT 0.417 1.008 0 + 18298 WT1 6260 TIP3 H2 HT 0.417 1.008 0 + 18299 WT1 6261 TIP3 OH2 OT -0.834 15.9994 0 + 18300 WT1 6261 TIP3 H1 HT 0.417 1.008 0 + 18301 WT1 6261 TIP3 H2 HT 0.417 1.008 0 + 18302 WT1 6263 TIP3 OH2 OT -0.834 15.9994 0 + 18303 WT1 6263 TIP3 H1 HT 0.417 1.008 0 + 18304 WT1 6263 TIP3 H2 HT 0.417 1.008 0 + 18305 WT1 6264 TIP3 OH2 OT -0.834 15.9994 0 + 18306 WT1 6264 TIP3 H1 HT 0.417 1.008 0 + 18307 WT1 6264 TIP3 H2 HT 0.417 1.008 0 + 18308 WT1 6265 TIP3 OH2 OT -0.834 15.9994 0 + 18309 WT1 6265 TIP3 H1 HT 0.417 1.008 0 + 18310 WT1 6265 TIP3 H2 HT 0.417 1.008 0 + 18311 WT1 6266 TIP3 OH2 OT -0.834 15.9994 0 + 18312 WT1 6266 TIP3 H1 HT 0.417 1.008 0 + 18313 WT1 6266 TIP3 H2 HT 0.417 1.008 0 + 18314 WT1 6267 TIP3 OH2 OT -0.834 15.9994 0 + 18315 WT1 6267 TIP3 H1 HT 0.417 1.008 0 + 18316 WT1 6267 TIP3 H2 HT 0.417 1.008 0 + 18317 WT1 6268 TIP3 OH2 OT -0.834 15.9994 0 + 18318 WT1 6268 TIP3 H1 HT 0.417 1.008 0 + 18319 WT1 6268 TIP3 H2 HT 0.417 1.008 0 + 18320 WT1 6269 TIP3 OH2 OT -0.834 15.9994 0 + 18321 WT1 6269 TIP3 H1 HT 0.417 1.008 0 + 18322 WT1 6269 TIP3 H2 HT 0.417 1.008 0 + 18323 WT1 6270 TIP3 OH2 OT -0.834 15.9994 0 + 18324 WT1 6270 TIP3 H1 HT 0.417 1.008 0 + 18325 WT1 6270 TIP3 H2 HT 0.417 1.008 0 + 18326 WT1 6271 TIP3 OH2 OT -0.834 15.9994 0 + 18327 WT1 6271 TIP3 H1 HT 0.417 1.008 0 + 18328 WT1 6271 TIP3 H2 HT 0.417 1.008 0 + 18329 WT1 6272 TIP3 OH2 OT -0.834 15.9994 0 + 18330 WT1 6272 TIP3 H1 HT 0.417 1.008 0 + 18331 WT1 6272 TIP3 H2 HT 0.417 1.008 0 + 18332 WT1 6273 TIP3 OH2 OT -0.834 15.9994 0 + 18333 WT1 6273 TIP3 H1 HT 0.417 1.008 0 + 18334 WT1 6273 TIP3 H2 HT 0.417 1.008 0 + 18335 WT1 6274 TIP3 OH2 OT -0.834 15.9994 0 + 18336 WT1 6274 TIP3 H1 HT 0.417 1.008 0 + 18337 WT1 6274 TIP3 H2 HT 0.417 1.008 0 + 18338 WT1 6275 TIP3 OH2 OT -0.834 15.9994 0 + 18339 WT1 6275 TIP3 H1 HT 0.417 1.008 0 + 18340 WT1 6275 TIP3 H2 HT 0.417 1.008 0 + 18341 WT1 6276 TIP3 OH2 OT -0.834 15.9994 0 + 18342 WT1 6276 TIP3 H1 HT 0.417 1.008 0 + 18343 WT1 6276 TIP3 H2 HT 0.417 1.008 0 + 18344 WT1 6278 TIP3 OH2 OT -0.834 15.9994 0 + 18345 WT1 6278 TIP3 H1 HT 0.417 1.008 0 + 18346 WT1 6278 TIP3 H2 HT 0.417 1.008 0 + 18347 WT1 6279 TIP3 OH2 OT -0.834 15.9994 0 + 18348 WT1 6279 TIP3 H1 HT 0.417 1.008 0 + 18349 WT1 6279 TIP3 H2 HT 0.417 1.008 0 + 18350 WT1 6280 TIP3 OH2 OT -0.834 15.9994 0 + 18351 WT1 6280 TIP3 H1 HT 0.417 1.008 0 + 18352 WT1 6280 TIP3 H2 HT 0.417 1.008 0 + 18353 WT1 6281 TIP3 OH2 OT -0.834 15.9994 0 + 18354 WT1 6281 TIP3 H1 HT 0.417 1.008 0 + 18355 WT1 6281 TIP3 H2 HT 0.417 1.008 0 + 18356 WT1 6282 TIP3 OH2 OT -0.834 15.9994 0 + 18357 WT1 6282 TIP3 H1 HT 0.417 1.008 0 + 18358 WT1 6282 TIP3 H2 HT 0.417 1.008 0 + 18359 WT1 6283 TIP3 OH2 OT -0.834 15.9994 0 + 18360 WT1 6283 TIP3 H1 HT 0.417 1.008 0 + 18361 WT1 6283 TIP3 H2 HT 0.417 1.008 0 + 18362 WT1 6284 TIP3 OH2 OT -0.834 15.9994 0 + 18363 WT1 6284 TIP3 H1 HT 0.417 1.008 0 + 18364 WT1 6284 TIP3 H2 HT 0.417 1.008 0 + 18365 WT1 6285 TIP3 OH2 OT -0.834 15.9994 0 + 18366 WT1 6285 TIP3 H1 HT 0.417 1.008 0 + 18367 WT1 6285 TIP3 H2 HT 0.417 1.008 0 + 18368 WT1 6286 TIP3 OH2 OT -0.834 15.9994 0 + 18369 WT1 6286 TIP3 H1 HT 0.417 1.008 0 + 18370 WT1 6286 TIP3 H2 HT 0.417 1.008 0 + 18371 WT1 6287 TIP3 OH2 OT -0.834 15.9994 0 + 18372 WT1 6287 TIP3 H1 HT 0.417 1.008 0 + 18373 WT1 6287 TIP3 H2 HT 0.417 1.008 0 + 18374 WT1 6288 TIP3 OH2 OT -0.834 15.9994 0 + 18375 WT1 6288 TIP3 H1 HT 0.417 1.008 0 + 18376 WT1 6288 TIP3 H2 HT 0.417 1.008 0 + 18377 WT1 6289 TIP3 OH2 OT -0.834 15.9994 0 + 18378 WT1 6289 TIP3 H1 HT 0.417 1.008 0 + 18379 WT1 6289 TIP3 H2 HT 0.417 1.008 0 + 18380 WT1 6290 TIP3 OH2 OT -0.834 15.9994 0 + 18381 WT1 6290 TIP3 H1 HT 0.417 1.008 0 + 18382 WT1 6290 TIP3 H2 HT 0.417 1.008 0 + 18383 WT1 6291 TIP3 OH2 OT -0.834 15.9994 0 + 18384 WT1 6291 TIP3 H1 HT 0.417 1.008 0 + 18385 WT1 6291 TIP3 H2 HT 0.417 1.008 0 + 18386 WT1 6293 TIP3 OH2 OT -0.834 15.9994 0 + 18387 WT1 6293 TIP3 H1 HT 0.417 1.008 0 + 18388 WT1 6293 TIP3 H2 HT 0.417 1.008 0 + 18389 WT1 6295 TIP3 OH2 OT -0.834 15.9994 0 + 18390 WT1 6295 TIP3 H1 HT 0.417 1.008 0 + 18391 WT1 6295 TIP3 H2 HT 0.417 1.008 0 + 18392 WT1 6296 TIP3 OH2 OT -0.834 15.9994 0 + 18393 WT1 6296 TIP3 H1 HT 0.417 1.008 0 + 18394 WT1 6296 TIP3 H2 HT 0.417 1.008 0 + 18395 WT1 6297 TIP3 OH2 OT -0.834 15.9994 0 + 18396 WT1 6297 TIP3 H1 HT 0.417 1.008 0 + 18397 WT1 6297 TIP3 H2 HT 0.417 1.008 0 + 18398 WT1 6298 TIP3 OH2 OT -0.834 15.9994 0 + 18399 WT1 6298 TIP3 H1 HT 0.417 1.008 0 + 18400 WT1 6298 TIP3 H2 HT 0.417 1.008 0 + 18401 WT1 6299 TIP3 OH2 OT -0.834 15.9994 0 + 18402 WT1 6299 TIP3 H1 HT 0.417 1.008 0 + 18403 WT1 6299 TIP3 H2 HT 0.417 1.008 0 + 18404 WT1 6300 TIP3 OH2 OT -0.834 15.9994 0 + 18405 WT1 6300 TIP3 H1 HT 0.417 1.008 0 + 18406 WT1 6300 TIP3 H2 HT 0.417 1.008 0 + 18407 WT1 6301 TIP3 OH2 OT -0.834 15.9994 0 + 18408 WT1 6301 TIP3 H1 HT 0.417 1.008 0 + 18409 WT1 6301 TIP3 H2 HT 0.417 1.008 0 + 18410 WT1 6302 TIP3 OH2 OT -0.834 15.9994 0 + 18411 WT1 6302 TIP3 H1 HT 0.417 1.008 0 + 18412 WT1 6302 TIP3 H2 HT 0.417 1.008 0 + 18413 WT1 6304 TIP3 OH2 OT -0.834 15.9994 0 + 18414 WT1 6304 TIP3 H1 HT 0.417 1.008 0 + 18415 WT1 6304 TIP3 H2 HT 0.417 1.008 0 + 18416 WT1 6305 TIP3 OH2 OT -0.834 15.9994 0 + 18417 WT1 6305 TIP3 H1 HT 0.417 1.008 0 + 18418 WT1 6305 TIP3 H2 HT 0.417 1.008 0 + 18419 WT1 6306 TIP3 OH2 OT -0.834 15.9994 0 + 18420 WT1 6306 TIP3 H1 HT 0.417 1.008 0 + 18421 WT1 6306 TIP3 H2 HT 0.417 1.008 0 + 18422 WT1 6307 TIP3 OH2 OT -0.834 15.9994 0 + 18423 WT1 6307 TIP3 H1 HT 0.417 1.008 0 + 18424 WT1 6307 TIP3 H2 HT 0.417 1.008 0 + 18425 WT1 6308 TIP3 OH2 OT -0.834 15.9994 0 + 18426 WT1 6308 TIP3 H1 HT 0.417 1.008 0 + 18427 WT1 6308 TIP3 H2 HT 0.417 1.008 0 + 18428 WT1 6309 TIP3 OH2 OT -0.834 15.9994 0 + 18429 WT1 6309 TIP3 H1 HT 0.417 1.008 0 + 18430 WT1 6309 TIP3 H2 HT 0.417 1.008 0 + 18431 WT1 6310 TIP3 OH2 OT -0.834 15.9994 0 + 18432 WT1 6310 TIP3 H1 HT 0.417 1.008 0 + 18433 WT1 6310 TIP3 H2 HT 0.417 1.008 0 + 18434 WT1 6311 TIP3 OH2 OT -0.834 15.9994 0 + 18435 WT1 6311 TIP3 H1 HT 0.417 1.008 0 + 18436 WT1 6311 TIP3 H2 HT 0.417 1.008 0 + 18437 WT1 6312 TIP3 OH2 OT -0.834 15.9994 0 + 18438 WT1 6312 TIP3 H1 HT 0.417 1.008 0 + 18439 WT1 6312 TIP3 H2 HT 0.417 1.008 0 + 18440 WT1 6315 TIP3 OH2 OT -0.834 15.9994 0 + 18441 WT1 6315 TIP3 H1 HT 0.417 1.008 0 + 18442 WT1 6315 TIP3 H2 HT 0.417 1.008 0 + 18443 WT1 6316 TIP3 OH2 OT -0.834 15.9994 0 + 18444 WT1 6316 TIP3 H1 HT 0.417 1.008 0 + 18445 WT1 6316 TIP3 H2 HT 0.417 1.008 0 + 18446 WT1 6317 TIP3 OH2 OT -0.834 15.9994 0 + 18447 WT1 6317 TIP3 H1 HT 0.417 1.008 0 + 18448 WT1 6317 TIP3 H2 HT 0.417 1.008 0 + 18449 WT1 6318 TIP3 OH2 OT -0.834 15.9994 0 + 18450 WT1 6318 TIP3 H1 HT 0.417 1.008 0 + 18451 WT1 6318 TIP3 H2 HT 0.417 1.008 0 + 18452 WT1 6319 TIP3 OH2 OT -0.834 15.9994 0 + 18453 WT1 6319 TIP3 H1 HT 0.417 1.008 0 + 18454 WT1 6319 TIP3 H2 HT 0.417 1.008 0 + 18455 WT1 6320 TIP3 OH2 OT -0.834 15.9994 0 + 18456 WT1 6320 TIP3 H1 HT 0.417 1.008 0 + 18457 WT1 6320 TIP3 H2 HT 0.417 1.008 0 + 18458 WT1 6321 TIP3 OH2 OT -0.834 15.9994 0 + 18459 WT1 6321 TIP3 H1 HT 0.417 1.008 0 + 18460 WT1 6321 TIP3 H2 HT 0.417 1.008 0 + 18461 WT1 6323 TIP3 OH2 OT -0.834 15.9994 0 + 18462 WT1 6323 TIP3 H1 HT 0.417 1.008 0 + 18463 WT1 6323 TIP3 H2 HT 0.417 1.008 0 + 18464 WT1 6324 TIP3 OH2 OT -0.834 15.9994 0 + 18465 WT1 6324 TIP3 H1 HT 0.417 1.008 0 + 18466 WT1 6324 TIP3 H2 HT 0.417 1.008 0 + 18467 WT1 6325 TIP3 OH2 OT -0.834 15.9994 0 + 18468 WT1 6325 TIP3 H1 HT 0.417 1.008 0 + 18469 WT1 6325 TIP3 H2 HT 0.417 1.008 0 + 18470 WT1 6326 TIP3 OH2 OT -0.834 15.9994 0 + 18471 WT1 6326 TIP3 H1 HT 0.417 1.008 0 + 18472 WT1 6326 TIP3 H2 HT 0.417 1.008 0 + 18473 WT1 6327 TIP3 OH2 OT -0.834 15.9994 0 + 18474 WT1 6327 TIP3 H1 HT 0.417 1.008 0 + 18475 WT1 6327 TIP3 H2 HT 0.417 1.008 0 + 18476 WT1 6328 TIP3 OH2 OT -0.834 15.9994 0 + 18477 WT1 6328 TIP3 H1 HT 0.417 1.008 0 + 18478 WT1 6328 TIP3 H2 HT 0.417 1.008 0 + 18479 WT1 6329 TIP3 OH2 OT -0.834 15.9994 0 + 18480 WT1 6329 TIP3 H1 HT 0.417 1.008 0 + 18481 WT1 6329 TIP3 H2 HT 0.417 1.008 0 + 18482 WT1 6330 TIP3 OH2 OT -0.834 15.9994 0 + 18483 WT1 6330 TIP3 H1 HT 0.417 1.008 0 + 18484 WT1 6330 TIP3 H2 HT 0.417 1.008 0 + 18485 WT1 6331 TIP3 OH2 OT -0.834 15.9994 0 + 18486 WT1 6331 TIP3 H1 HT 0.417 1.008 0 + 18487 WT1 6331 TIP3 H2 HT 0.417 1.008 0 + 18488 WT1 6332 TIP3 OH2 OT -0.834 15.9994 0 + 18489 WT1 6332 TIP3 H1 HT 0.417 1.008 0 + 18490 WT1 6332 TIP3 H2 HT 0.417 1.008 0 + 18491 WT1 6333 TIP3 OH2 OT -0.834 15.9994 0 + 18492 WT1 6333 TIP3 H1 HT 0.417 1.008 0 + 18493 WT1 6333 TIP3 H2 HT 0.417 1.008 0 + 18494 WT1 6334 TIP3 OH2 OT -0.834 15.9994 0 + 18495 WT1 6334 TIP3 H1 HT 0.417 1.008 0 + 18496 WT1 6334 TIP3 H2 HT 0.417 1.008 0 + 18497 WT1 6336 TIP3 OH2 OT -0.834 15.9994 0 + 18498 WT1 6336 TIP3 H1 HT 0.417 1.008 0 + 18499 WT1 6336 TIP3 H2 HT 0.417 1.008 0 + 18500 WT1 6338 TIP3 OH2 OT -0.834 15.9994 0 + 18501 WT1 6338 TIP3 H1 HT 0.417 1.008 0 + 18502 WT1 6338 TIP3 H2 HT 0.417 1.008 0 + 18503 WT1 6340 TIP3 OH2 OT -0.834 15.9994 0 + 18504 WT1 6340 TIP3 H1 HT 0.417 1.008 0 + 18505 WT1 6340 TIP3 H2 HT 0.417 1.008 0 + 18506 WT1 6341 TIP3 OH2 OT -0.834 15.9994 0 + 18507 WT1 6341 TIP3 H1 HT 0.417 1.008 0 + 18508 WT1 6341 TIP3 H2 HT 0.417 1.008 0 + 18509 WT1 6342 TIP3 OH2 OT -0.834 15.9994 0 + 18510 WT1 6342 TIP3 H1 HT 0.417 1.008 0 + 18511 WT1 6342 TIP3 H2 HT 0.417 1.008 0 + 18512 WT1 6343 TIP3 OH2 OT -0.834 15.9994 0 + 18513 WT1 6343 TIP3 H1 HT 0.417 1.008 0 + 18514 WT1 6343 TIP3 H2 HT 0.417 1.008 0 + 18515 WT1 6344 TIP3 OH2 OT -0.834 15.9994 0 + 18516 WT1 6344 TIP3 H1 HT 0.417 1.008 0 + 18517 WT1 6344 TIP3 H2 HT 0.417 1.008 0 + 18518 WT1 6345 TIP3 OH2 OT -0.834 15.9994 0 + 18519 WT1 6345 TIP3 H1 HT 0.417 1.008 0 + 18520 WT1 6345 TIP3 H2 HT 0.417 1.008 0 + 18521 WT1 6346 TIP3 OH2 OT -0.834 15.9994 0 + 18522 WT1 6346 TIP3 H1 HT 0.417 1.008 0 + 18523 WT1 6346 TIP3 H2 HT 0.417 1.008 0 + 18524 WT1 6347 TIP3 OH2 OT -0.834 15.9994 0 + 18525 WT1 6347 TIP3 H1 HT 0.417 1.008 0 + 18526 WT1 6347 TIP3 H2 HT 0.417 1.008 0 + 18527 WT1 6348 TIP3 OH2 OT -0.834 15.9994 0 + 18528 WT1 6348 TIP3 H1 HT 0.417 1.008 0 + 18529 WT1 6348 TIP3 H2 HT 0.417 1.008 0 + 18530 WT1 6349 TIP3 OH2 OT -0.834 15.9994 0 + 18531 WT1 6349 TIP3 H1 HT 0.417 1.008 0 + 18532 WT1 6349 TIP3 H2 HT 0.417 1.008 0 + 18533 WT1 6351 TIP3 OH2 OT -0.834 15.9994 0 + 18534 WT1 6351 TIP3 H1 HT 0.417 1.008 0 + 18535 WT1 6351 TIP3 H2 HT 0.417 1.008 0 + 18536 WT1 6353 TIP3 OH2 OT -0.834 15.9994 0 + 18537 WT1 6353 TIP3 H1 HT 0.417 1.008 0 + 18538 WT1 6353 TIP3 H2 HT 0.417 1.008 0 + 18539 WT1 6354 TIP3 OH2 OT -0.834 15.9994 0 + 18540 WT1 6354 TIP3 H1 HT 0.417 1.008 0 + 18541 WT1 6354 TIP3 H2 HT 0.417 1.008 0 + 18542 WT1 6356 TIP3 OH2 OT -0.834 15.9994 0 + 18543 WT1 6356 TIP3 H1 HT 0.417 1.008 0 + 18544 WT1 6356 TIP3 H2 HT 0.417 1.008 0 + 18545 WT1 6357 TIP3 OH2 OT -0.834 15.9994 0 + 18546 WT1 6357 TIP3 H1 HT 0.417 1.008 0 + 18547 WT1 6357 TIP3 H2 HT 0.417 1.008 0 + 18548 WT1 6358 TIP3 OH2 OT -0.834 15.9994 0 + 18549 WT1 6358 TIP3 H1 HT 0.417 1.008 0 + 18550 WT1 6358 TIP3 H2 HT 0.417 1.008 0 + 18551 WT1 6359 TIP3 OH2 OT -0.834 15.9994 0 + 18552 WT1 6359 TIP3 H1 HT 0.417 1.008 0 + 18553 WT1 6359 TIP3 H2 HT 0.417 1.008 0 + 18554 WT1 6360 TIP3 OH2 OT -0.834 15.9994 0 + 18555 WT1 6360 TIP3 H1 HT 0.417 1.008 0 + 18556 WT1 6360 TIP3 H2 HT 0.417 1.008 0 + 18557 WT1 6361 TIP3 OH2 OT -0.834 15.9994 0 + 18558 WT1 6361 TIP3 H1 HT 0.417 1.008 0 + 18559 WT1 6361 TIP3 H2 HT 0.417 1.008 0 + 18560 WT1 6362 TIP3 OH2 OT -0.834 15.9994 0 + 18561 WT1 6362 TIP3 H1 HT 0.417 1.008 0 + 18562 WT1 6362 TIP3 H2 HT 0.417 1.008 0 + 18563 WT1 6363 TIP3 OH2 OT -0.834 15.9994 0 + 18564 WT1 6363 TIP3 H1 HT 0.417 1.008 0 + 18565 WT1 6363 TIP3 H2 HT 0.417 1.008 0 + 18566 WT1 6364 TIP3 OH2 OT -0.834 15.9994 0 + 18567 WT1 6364 TIP3 H1 HT 0.417 1.008 0 + 18568 WT1 6364 TIP3 H2 HT 0.417 1.008 0 + 18569 WT1 6365 TIP3 OH2 OT -0.834 15.9994 0 + 18570 WT1 6365 TIP3 H1 HT 0.417 1.008 0 + 18571 WT1 6365 TIP3 H2 HT 0.417 1.008 0 + 18572 WT1 6366 TIP3 OH2 OT -0.834 15.9994 0 + 18573 WT1 6366 TIP3 H1 HT 0.417 1.008 0 + 18574 WT1 6366 TIP3 H2 HT 0.417 1.008 0 + 18575 WT1 6367 TIP3 OH2 OT -0.834 15.9994 0 + 18576 WT1 6367 TIP3 H1 HT 0.417 1.008 0 + 18577 WT1 6367 TIP3 H2 HT 0.417 1.008 0 + 18578 WT1 6368 TIP3 OH2 OT -0.834 15.9994 0 + 18579 WT1 6368 TIP3 H1 HT 0.417 1.008 0 + 18580 WT1 6368 TIP3 H2 HT 0.417 1.008 0 + 18581 WT1 6369 TIP3 OH2 OT -0.834 15.9994 0 + 18582 WT1 6369 TIP3 H1 HT 0.417 1.008 0 + 18583 WT1 6369 TIP3 H2 HT 0.417 1.008 0 + 18584 WT1 6370 TIP3 OH2 OT -0.834 15.9994 0 + 18585 WT1 6370 TIP3 H1 HT 0.417 1.008 0 + 18586 WT1 6370 TIP3 H2 HT 0.417 1.008 0 + 18587 WT1 6371 TIP3 OH2 OT -0.834 15.9994 0 + 18588 WT1 6371 TIP3 H1 HT 0.417 1.008 0 + 18589 WT1 6371 TIP3 H2 HT 0.417 1.008 0 + 18590 WT1 6372 TIP3 OH2 OT -0.834 15.9994 0 + 18591 WT1 6372 TIP3 H1 HT 0.417 1.008 0 + 18592 WT1 6372 TIP3 H2 HT 0.417 1.008 0 + 18593 WT1 6374 TIP3 OH2 OT -0.834 15.9994 0 + 18594 WT1 6374 TIP3 H1 HT 0.417 1.008 0 + 18595 WT1 6374 TIP3 H2 HT 0.417 1.008 0 + 18596 WT1 6378 TIP3 OH2 OT -0.834 15.9994 0 + 18597 WT1 6378 TIP3 H1 HT 0.417 1.008 0 + 18598 WT1 6378 TIP3 H2 HT 0.417 1.008 0 + 18599 WT1 6379 TIP3 OH2 OT -0.834 15.9994 0 + 18600 WT1 6379 TIP3 H1 HT 0.417 1.008 0 + 18601 WT1 6379 TIP3 H2 HT 0.417 1.008 0 + 18602 WT1 6381 TIP3 OH2 OT -0.834 15.9994 0 + 18603 WT1 6381 TIP3 H1 HT 0.417 1.008 0 + 18604 WT1 6381 TIP3 H2 HT 0.417 1.008 0 + 18605 WT1 6382 TIP3 OH2 OT -0.834 15.9994 0 + 18606 WT1 6382 TIP3 H1 HT 0.417 1.008 0 + 18607 WT1 6382 TIP3 H2 HT 0.417 1.008 0 + 18608 WT1 6383 TIP3 OH2 OT -0.834 15.9994 0 + 18609 WT1 6383 TIP3 H1 HT 0.417 1.008 0 + 18610 WT1 6383 TIP3 H2 HT 0.417 1.008 0 + 18611 WT1 6385 TIP3 OH2 OT -0.834 15.9994 0 + 18612 WT1 6385 TIP3 H1 HT 0.417 1.008 0 + 18613 WT1 6385 TIP3 H2 HT 0.417 1.008 0 + 18614 WT1 6386 TIP3 OH2 OT -0.834 15.9994 0 + 18615 WT1 6386 TIP3 H1 HT 0.417 1.008 0 + 18616 WT1 6386 TIP3 H2 HT 0.417 1.008 0 + 18617 WT1 6387 TIP3 OH2 OT -0.834 15.9994 0 + 18618 WT1 6387 TIP3 H1 HT 0.417 1.008 0 + 18619 WT1 6387 TIP3 H2 HT 0.417 1.008 0 + 18620 WT1 6388 TIP3 OH2 OT -0.834 15.9994 0 + 18621 WT1 6388 TIP3 H1 HT 0.417 1.008 0 + 18622 WT1 6388 TIP3 H2 HT 0.417 1.008 0 + 18623 WT1 6390 TIP3 OH2 OT -0.834 15.9994 0 + 18624 WT1 6390 TIP3 H1 HT 0.417 1.008 0 + 18625 WT1 6390 TIP3 H2 HT 0.417 1.008 0 + 18626 WT1 6392 TIP3 OH2 OT -0.834 15.9994 0 + 18627 WT1 6392 TIP3 H1 HT 0.417 1.008 0 + 18628 WT1 6392 TIP3 H2 HT 0.417 1.008 0 + 18629 WT1 6394 TIP3 OH2 OT -0.834 15.9994 0 + 18630 WT1 6394 TIP3 H1 HT 0.417 1.008 0 + 18631 WT1 6394 TIP3 H2 HT 0.417 1.008 0 + 18632 WT1 6397 TIP3 OH2 OT -0.834 15.9994 0 + 18633 WT1 6397 TIP3 H1 HT 0.417 1.008 0 + 18634 WT1 6397 TIP3 H2 HT 0.417 1.008 0 + 18635 WT1 6399 TIP3 OH2 OT -0.834 15.9994 0 + 18636 WT1 6399 TIP3 H1 HT 0.417 1.008 0 + 18637 WT1 6399 TIP3 H2 HT 0.417 1.008 0 + 18638 WT1 6400 TIP3 OH2 OT -0.834 15.9994 0 + 18639 WT1 6400 TIP3 H1 HT 0.417 1.008 0 + 18640 WT1 6400 TIP3 H2 HT 0.417 1.008 0 + 18641 WT1 6401 TIP3 OH2 OT -0.834 15.9994 0 + 18642 WT1 6401 TIP3 H1 HT 0.417 1.008 0 + 18643 WT1 6401 TIP3 H2 HT 0.417 1.008 0 + 18644 WT1 6402 TIP3 OH2 OT -0.834 15.9994 0 + 18645 WT1 6402 TIP3 H1 HT 0.417 1.008 0 + 18646 WT1 6402 TIP3 H2 HT 0.417 1.008 0 + 18647 WT1 6403 TIP3 OH2 OT -0.834 15.9994 0 + 18648 WT1 6403 TIP3 H1 HT 0.417 1.008 0 + 18649 WT1 6403 TIP3 H2 HT 0.417 1.008 0 + 18650 WT1 6404 TIP3 OH2 OT -0.834 15.9994 0 + 18651 WT1 6404 TIP3 H1 HT 0.417 1.008 0 + 18652 WT1 6404 TIP3 H2 HT 0.417 1.008 0 + 18653 WT1 6405 TIP3 OH2 OT -0.834 15.9994 0 + 18654 WT1 6405 TIP3 H1 HT 0.417 1.008 0 + 18655 WT1 6405 TIP3 H2 HT 0.417 1.008 0 + 18656 WT1 6406 TIP3 OH2 OT -0.834 15.9994 0 + 18657 WT1 6406 TIP3 H1 HT 0.417 1.008 0 + 18658 WT1 6406 TIP3 H2 HT 0.417 1.008 0 + 18659 WT1 6407 TIP3 OH2 OT -0.834 15.9994 0 + 18660 WT1 6407 TIP3 H1 HT 0.417 1.008 0 + 18661 WT1 6407 TIP3 H2 HT 0.417 1.008 0 + 18662 WT1 6408 TIP3 OH2 OT -0.834 15.9994 0 + 18663 WT1 6408 TIP3 H1 HT 0.417 1.008 0 + 18664 WT1 6408 TIP3 H2 HT 0.417 1.008 0 + 18665 WT1 6409 TIP3 OH2 OT -0.834 15.9994 0 + 18666 WT1 6409 TIP3 H1 HT 0.417 1.008 0 + 18667 WT1 6409 TIP3 H2 HT 0.417 1.008 0 + 18668 WT1 6410 TIP3 OH2 OT -0.834 15.9994 0 + 18669 WT1 6410 TIP3 H1 HT 0.417 1.008 0 + 18670 WT1 6410 TIP3 H2 HT 0.417 1.008 0 + 18671 WT1 6411 TIP3 OH2 OT -0.834 15.9994 0 + 18672 WT1 6411 TIP3 H1 HT 0.417 1.008 0 + 18673 WT1 6411 TIP3 H2 HT 0.417 1.008 0 + 18674 WT1 6412 TIP3 OH2 OT -0.834 15.9994 0 + 18675 WT1 6412 TIP3 H1 HT 0.417 1.008 0 + 18676 WT1 6412 TIP3 H2 HT 0.417 1.008 0 + 18677 WT1 6413 TIP3 OH2 OT -0.834 15.9994 0 + 18678 WT1 6413 TIP3 H1 HT 0.417 1.008 0 + 18679 WT1 6413 TIP3 H2 HT 0.417 1.008 0 + 18680 WT1 6415 TIP3 OH2 OT -0.834 15.9994 0 + 18681 WT1 6415 TIP3 H1 HT 0.417 1.008 0 + 18682 WT1 6415 TIP3 H2 HT 0.417 1.008 0 + 18683 WT1 6416 TIP3 OH2 OT -0.834 15.9994 0 + 18684 WT1 6416 TIP3 H1 HT 0.417 1.008 0 + 18685 WT1 6416 TIP3 H2 HT 0.417 1.008 0 + 18686 WT1 6417 TIP3 OH2 OT -0.834 15.9994 0 + 18687 WT1 6417 TIP3 H1 HT 0.417 1.008 0 + 18688 WT1 6417 TIP3 H2 HT 0.417 1.008 0 + 18689 WT1 6418 TIP3 OH2 OT -0.834 15.9994 0 + 18690 WT1 6418 TIP3 H1 HT 0.417 1.008 0 + 18691 WT1 6418 TIP3 H2 HT 0.417 1.008 0 + 18692 WT1 6419 TIP3 OH2 OT -0.834 15.9994 0 + 18693 WT1 6419 TIP3 H1 HT 0.417 1.008 0 + 18694 WT1 6419 TIP3 H2 HT 0.417 1.008 0 + 18695 WT1 6420 TIP3 OH2 OT -0.834 15.9994 0 + 18696 WT1 6420 TIP3 H1 HT 0.417 1.008 0 + 18697 WT1 6420 TIP3 H2 HT 0.417 1.008 0 + 18698 WT1 6421 TIP3 OH2 OT -0.834 15.9994 0 + 18699 WT1 6421 TIP3 H1 HT 0.417 1.008 0 + 18700 WT1 6421 TIP3 H2 HT 0.417 1.008 0 + 18701 WT1 6422 TIP3 OH2 OT -0.834 15.9994 0 + 18702 WT1 6422 TIP3 H1 HT 0.417 1.008 0 + 18703 WT1 6422 TIP3 H2 HT 0.417 1.008 0 + 18704 WT1 6423 TIP3 OH2 OT -0.834 15.9994 0 + 18705 WT1 6423 TIP3 H1 HT 0.417 1.008 0 + 18706 WT1 6423 TIP3 H2 HT 0.417 1.008 0 + 18707 WT1 6425 TIP3 OH2 OT -0.834 15.9994 0 + 18708 WT1 6425 TIP3 H1 HT 0.417 1.008 0 + 18709 WT1 6425 TIP3 H2 HT 0.417 1.008 0 + 18710 WT1 6426 TIP3 OH2 OT -0.834 15.9994 0 + 18711 WT1 6426 TIP3 H1 HT 0.417 1.008 0 + 18712 WT1 6426 TIP3 H2 HT 0.417 1.008 0 + 18713 WT1 6427 TIP3 OH2 OT -0.834 15.9994 0 + 18714 WT1 6427 TIP3 H1 HT 0.417 1.008 0 + 18715 WT1 6427 TIP3 H2 HT 0.417 1.008 0 + 18716 WT1 6428 TIP3 OH2 OT -0.834 15.9994 0 + 18717 WT1 6428 TIP3 H1 HT 0.417 1.008 0 + 18718 WT1 6428 TIP3 H2 HT 0.417 1.008 0 + 18719 WT1 6429 TIP3 OH2 OT -0.834 15.9994 0 + 18720 WT1 6429 TIP3 H1 HT 0.417 1.008 0 + 18721 WT1 6429 TIP3 H2 HT 0.417 1.008 0 + 18722 WT1 6430 TIP3 OH2 OT -0.834 15.9994 0 + 18723 WT1 6430 TIP3 H1 HT 0.417 1.008 0 + 18724 WT1 6430 TIP3 H2 HT 0.417 1.008 0 + 18725 WT1 6431 TIP3 OH2 OT -0.834 15.9994 0 + 18726 WT1 6431 TIP3 H1 HT 0.417 1.008 0 + 18727 WT1 6431 TIP3 H2 HT 0.417 1.008 0 + 18728 WT1 6432 TIP3 OH2 OT -0.834 15.9994 0 + 18729 WT1 6432 TIP3 H1 HT 0.417 1.008 0 + 18730 WT1 6432 TIP3 H2 HT 0.417 1.008 0 + 18731 WT1 6433 TIP3 OH2 OT -0.834 15.9994 0 + 18732 WT1 6433 TIP3 H1 HT 0.417 1.008 0 + 18733 WT1 6433 TIP3 H2 HT 0.417 1.008 0 + 18734 WT1 6434 TIP3 OH2 OT -0.834 15.9994 0 + 18735 WT1 6434 TIP3 H1 HT 0.417 1.008 0 + 18736 WT1 6434 TIP3 H2 HT 0.417 1.008 0 + 18737 WT1 6435 TIP3 OH2 OT -0.834 15.9994 0 + 18738 WT1 6435 TIP3 H1 HT 0.417 1.008 0 + 18739 WT1 6435 TIP3 H2 HT 0.417 1.008 0 + 18740 WT1 6436 TIP3 OH2 OT -0.834 15.9994 0 + 18741 WT1 6436 TIP3 H1 HT 0.417 1.008 0 + 18742 WT1 6436 TIP3 H2 HT 0.417 1.008 0 + 18743 WT1 6437 TIP3 OH2 OT -0.834 15.9994 0 + 18744 WT1 6437 TIP3 H1 HT 0.417 1.008 0 + 18745 WT1 6437 TIP3 H2 HT 0.417 1.008 0 + 18746 WT1 6438 TIP3 OH2 OT -0.834 15.9994 0 + 18747 WT1 6438 TIP3 H1 HT 0.417 1.008 0 + 18748 WT1 6438 TIP3 H2 HT 0.417 1.008 0 + 18749 WT1 6441 TIP3 OH2 OT -0.834 15.9994 0 + 18750 WT1 6441 TIP3 H1 HT 0.417 1.008 0 + 18751 WT1 6441 TIP3 H2 HT 0.417 1.008 0 + 18752 WT1 6442 TIP3 OH2 OT -0.834 15.9994 0 + 18753 WT1 6442 TIP3 H1 HT 0.417 1.008 0 + 18754 WT1 6442 TIP3 H2 HT 0.417 1.008 0 + 18755 WT1 6443 TIP3 OH2 OT -0.834 15.9994 0 + 18756 WT1 6443 TIP3 H1 HT 0.417 1.008 0 + 18757 WT1 6443 TIP3 H2 HT 0.417 1.008 0 + 18758 WT1 6444 TIP3 OH2 OT -0.834 15.9994 0 + 18759 WT1 6444 TIP3 H1 HT 0.417 1.008 0 + 18760 WT1 6444 TIP3 H2 HT 0.417 1.008 0 + 18761 WT1 6446 TIP3 OH2 OT -0.834 15.9994 0 + 18762 WT1 6446 TIP3 H1 HT 0.417 1.008 0 + 18763 WT1 6446 TIP3 H2 HT 0.417 1.008 0 + 18764 WT1 6447 TIP3 OH2 OT -0.834 15.9994 0 + 18765 WT1 6447 TIP3 H1 HT 0.417 1.008 0 + 18766 WT1 6447 TIP3 H2 HT 0.417 1.008 0 + 18767 WT1 6448 TIP3 OH2 OT -0.834 15.9994 0 + 18768 WT1 6448 TIP3 H1 HT 0.417 1.008 0 + 18769 WT1 6448 TIP3 H2 HT 0.417 1.008 0 + 18770 WT1 6449 TIP3 OH2 OT -0.834 15.9994 0 + 18771 WT1 6449 TIP3 H1 HT 0.417 1.008 0 + 18772 WT1 6449 TIP3 H2 HT 0.417 1.008 0 + 18773 WT1 6450 TIP3 OH2 OT -0.834 15.9994 0 + 18774 WT1 6450 TIP3 H1 HT 0.417 1.008 0 + 18775 WT1 6450 TIP3 H2 HT 0.417 1.008 0 + 18776 WT1 6451 TIP3 OH2 OT -0.834 15.9994 0 + 18777 WT1 6451 TIP3 H1 HT 0.417 1.008 0 + 18778 WT1 6451 TIP3 H2 HT 0.417 1.008 0 + 18779 WT1 6452 TIP3 OH2 OT -0.834 15.9994 0 + 18780 WT1 6452 TIP3 H1 HT 0.417 1.008 0 + 18781 WT1 6452 TIP3 H2 HT 0.417 1.008 0 + 18782 WT1 6453 TIP3 OH2 OT -0.834 15.9994 0 + 18783 WT1 6453 TIP3 H1 HT 0.417 1.008 0 + 18784 WT1 6453 TIP3 H2 HT 0.417 1.008 0 + 18785 WT1 6454 TIP3 OH2 OT -0.834 15.9994 0 + 18786 WT1 6454 TIP3 H1 HT 0.417 1.008 0 + 18787 WT1 6454 TIP3 H2 HT 0.417 1.008 0 + 18788 WT1 6455 TIP3 OH2 OT -0.834 15.9994 0 + 18789 WT1 6455 TIP3 H1 HT 0.417 1.008 0 + 18790 WT1 6455 TIP3 H2 HT 0.417 1.008 0 + 18791 WT1 6457 TIP3 OH2 OT -0.834 15.9994 0 + 18792 WT1 6457 TIP3 H1 HT 0.417 1.008 0 + 18793 WT1 6457 TIP3 H2 HT 0.417 1.008 0 + 18794 WT1 6460 TIP3 OH2 OT -0.834 15.9994 0 + 18795 WT1 6460 TIP3 H1 HT 0.417 1.008 0 + 18796 WT1 6460 TIP3 H2 HT 0.417 1.008 0 + 18797 WT1 6461 TIP3 OH2 OT -0.834 15.9994 0 + 18798 WT1 6461 TIP3 H1 HT 0.417 1.008 0 + 18799 WT1 6461 TIP3 H2 HT 0.417 1.008 0 + 18800 WT1 6462 TIP3 OH2 OT -0.834 15.9994 0 + 18801 WT1 6462 TIP3 H1 HT 0.417 1.008 0 + 18802 WT1 6462 TIP3 H2 HT 0.417 1.008 0 + 18803 WT1 6463 TIP3 OH2 OT -0.834 15.9994 0 + 18804 WT1 6463 TIP3 H1 HT 0.417 1.008 0 + 18805 WT1 6463 TIP3 H2 HT 0.417 1.008 0 + 18806 WT1 6465 TIP3 OH2 OT -0.834 15.9994 0 + 18807 WT1 6465 TIP3 H1 HT 0.417 1.008 0 + 18808 WT1 6465 TIP3 H2 HT 0.417 1.008 0 + 18809 WT1 6466 TIP3 OH2 OT -0.834 15.9994 0 + 18810 WT1 6466 TIP3 H1 HT 0.417 1.008 0 + 18811 WT1 6466 TIP3 H2 HT 0.417 1.008 0 + 18812 WT1 6467 TIP3 OH2 OT -0.834 15.9994 0 + 18813 WT1 6467 TIP3 H1 HT 0.417 1.008 0 + 18814 WT1 6467 TIP3 H2 HT 0.417 1.008 0 + 18815 WT1 6468 TIP3 OH2 OT -0.834 15.9994 0 + 18816 WT1 6468 TIP3 H1 HT 0.417 1.008 0 + 18817 WT1 6468 TIP3 H2 HT 0.417 1.008 0 + 18818 WT1 6469 TIP3 OH2 OT -0.834 15.9994 0 + 18819 WT1 6469 TIP3 H1 HT 0.417 1.008 0 + 18820 WT1 6469 TIP3 H2 HT 0.417 1.008 0 + 18821 WT1 6470 TIP3 OH2 OT -0.834 15.9994 0 + 18822 WT1 6470 TIP3 H1 HT 0.417 1.008 0 + 18823 WT1 6470 TIP3 H2 HT 0.417 1.008 0 + 18824 WT1 6471 TIP3 OH2 OT -0.834 15.9994 0 + 18825 WT1 6471 TIP3 H1 HT 0.417 1.008 0 + 18826 WT1 6471 TIP3 H2 HT 0.417 1.008 0 + 18827 WT1 6472 TIP3 OH2 OT -0.834 15.9994 0 + 18828 WT1 6472 TIP3 H1 HT 0.417 1.008 0 + 18829 WT1 6472 TIP3 H2 HT 0.417 1.008 0 + 18830 WT1 6474 TIP3 OH2 OT -0.834 15.9994 0 + 18831 WT1 6474 TIP3 H1 HT 0.417 1.008 0 + 18832 WT1 6474 TIP3 H2 HT 0.417 1.008 0 + 18833 WT1 6475 TIP3 OH2 OT -0.834 15.9994 0 + 18834 WT1 6475 TIP3 H1 HT 0.417 1.008 0 + 18835 WT1 6475 TIP3 H2 HT 0.417 1.008 0 + 18836 WT1 6478 TIP3 OH2 OT -0.834 15.9994 0 + 18837 WT1 6478 TIP3 H1 HT 0.417 1.008 0 + 18838 WT1 6478 TIP3 H2 HT 0.417 1.008 0 + 18839 WT1 6479 TIP3 OH2 OT -0.834 15.9994 0 + 18840 WT1 6479 TIP3 H1 HT 0.417 1.008 0 + 18841 WT1 6479 TIP3 H2 HT 0.417 1.008 0 + 18842 WT1 6480 TIP3 OH2 OT -0.834 15.9994 0 + 18843 WT1 6480 TIP3 H1 HT 0.417 1.008 0 + 18844 WT1 6480 TIP3 H2 HT 0.417 1.008 0 + 18845 WT1 6481 TIP3 OH2 OT -0.834 15.9994 0 + 18846 WT1 6481 TIP3 H1 HT 0.417 1.008 0 + 18847 WT1 6481 TIP3 H2 HT 0.417 1.008 0 + 18848 WT1 6482 TIP3 OH2 OT -0.834 15.9994 0 + 18849 WT1 6482 TIP3 H1 HT 0.417 1.008 0 + 18850 WT1 6482 TIP3 H2 HT 0.417 1.008 0 + 18851 WT1 6485 TIP3 OH2 OT -0.834 15.9994 0 + 18852 WT1 6485 TIP3 H1 HT 0.417 1.008 0 + 18853 WT1 6485 TIP3 H2 HT 0.417 1.008 0 + 18854 WT1 6486 TIP3 OH2 OT -0.834 15.9994 0 + 18855 WT1 6486 TIP3 H1 HT 0.417 1.008 0 + 18856 WT1 6486 TIP3 H2 HT 0.417 1.008 0 + 18857 WT1 6487 TIP3 OH2 OT -0.834 15.9994 0 + 18858 WT1 6487 TIP3 H1 HT 0.417 1.008 0 + 18859 WT1 6487 TIP3 H2 HT 0.417 1.008 0 + 18860 WT1 6488 TIP3 OH2 OT -0.834 15.9994 0 + 18861 WT1 6488 TIP3 H1 HT 0.417 1.008 0 + 18862 WT1 6488 TIP3 H2 HT 0.417 1.008 0 + 18863 WT1 6489 TIP3 OH2 OT -0.834 15.9994 0 + 18864 WT1 6489 TIP3 H1 HT 0.417 1.008 0 + 18865 WT1 6489 TIP3 H2 HT 0.417 1.008 0 + 18866 WT1 6490 TIP3 OH2 OT -0.834 15.9994 0 + 18867 WT1 6490 TIP3 H1 HT 0.417 1.008 0 + 18868 WT1 6490 TIP3 H2 HT 0.417 1.008 0 + 18869 WT1 6491 TIP3 OH2 OT -0.834 15.9994 0 + 18870 WT1 6491 TIP3 H1 HT 0.417 1.008 0 + 18871 WT1 6491 TIP3 H2 HT 0.417 1.008 0 + 18872 WT1 6492 TIP3 OH2 OT -0.834 15.9994 0 + 18873 WT1 6492 TIP3 H1 HT 0.417 1.008 0 + 18874 WT1 6492 TIP3 H2 HT 0.417 1.008 0 + 18875 WT1 6493 TIP3 OH2 OT -0.834 15.9994 0 + 18876 WT1 6493 TIP3 H1 HT 0.417 1.008 0 + 18877 WT1 6493 TIP3 H2 HT 0.417 1.008 0 + 18878 WT1 6494 TIP3 OH2 OT -0.834 15.9994 0 + 18879 WT1 6494 TIP3 H1 HT 0.417 1.008 0 + 18880 WT1 6494 TIP3 H2 HT 0.417 1.008 0 + 18881 WT1 6495 TIP3 OH2 OT -0.834 15.9994 0 + 18882 WT1 6495 TIP3 H1 HT 0.417 1.008 0 + 18883 WT1 6495 TIP3 H2 HT 0.417 1.008 0 + 18884 WT1 6496 TIP3 OH2 OT -0.834 15.9994 0 + 18885 WT1 6496 TIP3 H1 HT 0.417 1.008 0 + 18886 WT1 6496 TIP3 H2 HT 0.417 1.008 0 + 18887 WT1 6497 TIP3 OH2 OT -0.834 15.9994 0 + 18888 WT1 6497 TIP3 H1 HT 0.417 1.008 0 + 18889 WT1 6497 TIP3 H2 HT 0.417 1.008 0 + 18890 WT1 6498 TIP3 OH2 OT -0.834 15.9994 0 + 18891 WT1 6498 TIP3 H1 HT 0.417 1.008 0 + 18892 WT1 6498 TIP3 H2 HT 0.417 1.008 0 + 18893 WT1 6499 TIP3 OH2 OT -0.834 15.9994 0 + 18894 WT1 6499 TIP3 H1 HT 0.417 1.008 0 + 18895 WT1 6499 TIP3 H2 HT 0.417 1.008 0 + 18896 WT1 6500 TIP3 OH2 OT -0.834 15.9994 0 + 18897 WT1 6500 TIP3 H1 HT 0.417 1.008 0 + 18898 WT1 6500 TIP3 H2 HT 0.417 1.008 0 + 18899 WT1 6501 TIP3 OH2 OT -0.834 15.9994 0 + 18900 WT1 6501 TIP3 H1 HT 0.417 1.008 0 + 18901 WT1 6501 TIP3 H2 HT 0.417 1.008 0 + 18902 WT1 6503 TIP3 OH2 OT -0.834 15.9994 0 + 18903 WT1 6503 TIP3 H1 HT 0.417 1.008 0 + 18904 WT1 6503 TIP3 H2 HT 0.417 1.008 0 + 18905 WT1 6504 TIP3 OH2 OT -0.834 15.9994 0 + 18906 WT1 6504 TIP3 H1 HT 0.417 1.008 0 + 18907 WT1 6504 TIP3 H2 HT 0.417 1.008 0 + 18908 WT1 6506 TIP3 OH2 OT -0.834 15.9994 0 + 18909 WT1 6506 TIP3 H1 HT 0.417 1.008 0 + 18910 WT1 6506 TIP3 H2 HT 0.417 1.008 0 + 18911 WT1 6507 TIP3 OH2 OT -0.834 15.9994 0 + 18912 WT1 6507 TIP3 H1 HT 0.417 1.008 0 + 18913 WT1 6507 TIP3 H2 HT 0.417 1.008 0 + 18914 WT1 6508 TIP3 OH2 OT -0.834 15.9994 0 + 18915 WT1 6508 TIP3 H1 HT 0.417 1.008 0 + 18916 WT1 6508 TIP3 H2 HT 0.417 1.008 0 + 18917 WT1 6509 TIP3 OH2 OT -0.834 15.9994 0 + 18918 WT1 6509 TIP3 H1 HT 0.417 1.008 0 + 18919 WT1 6509 TIP3 H2 HT 0.417 1.008 0 + 18920 WT1 6510 TIP3 OH2 OT -0.834 15.9994 0 + 18921 WT1 6510 TIP3 H1 HT 0.417 1.008 0 + 18922 WT1 6510 TIP3 H2 HT 0.417 1.008 0 + 18923 WT1 6511 TIP3 OH2 OT -0.834 15.9994 0 + 18924 WT1 6511 TIP3 H1 HT 0.417 1.008 0 + 18925 WT1 6511 TIP3 H2 HT 0.417 1.008 0 + 18926 WT1 6512 TIP3 OH2 OT -0.834 15.9994 0 + 18927 WT1 6512 TIP3 H1 HT 0.417 1.008 0 + 18928 WT1 6512 TIP3 H2 HT 0.417 1.008 0 + 18929 WT1 6513 TIP3 OH2 OT -0.834 15.9994 0 + 18930 WT1 6513 TIP3 H1 HT 0.417 1.008 0 + 18931 WT1 6513 TIP3 H2 HT 0.417 1.008 0 + 18932 WT1 6514 TIP3 OH2 OT -0.834 15.9994 0 + 18933 WT1 6514 TIP3 H1 HT 0.417 1.008 0 + 18934 WT1 6514 TIP3 H2 HT 0.417 1.008 0 + 18935 WT1 6515 TIP3 OH2 OT -0.834 15.9994 0 + 18936 WT1 6515 TIP3 H1 HT 0.417 1.008 0 + 18937 WT1 6515 TIP3 H2 HT 0.417 1.008 0 + 18938 WT1 6516 TIP3 OH2 OT -0.834 15.9994 0 + 18939 WT1 6516 TIP3 H1 HT 0.417 1.008 0 + 18940 WT1 6516 TIP3 H2 HT 0.417 1.008 0 + 18941 WT1 6517 TIP3 OH2 OT -0.834 15.9994 0 + 18942 WT1 6517 TIP3 H1 HT 0.417 1.008 0 + 18943 WT1 6517 TIP3 H2 HT 0.417 1.008 0 + 18944 WT1 6519 TIP3 OH2 OT -0.834 15.9994 0 + 18945 WT1 6519 TIP3 H1 HT 0.417 1.008 0 + 18946 WT1 6519 TIP3 H2 HT 0.417 1.008 0 + 18947 WT1 6520 TIP3 OH2 OT -0.834 15.9994 0 + 18948 WT1 6520 TIP3 H1 HT 0.417 1.008 0 + 18949 WT1 6520 TIP3 H2 HT 0.417 1.008 0 + 18950 WT1 6521 TIP3 OH2 OT -0.834 15.9994 0 + 18951 WT1 6521 TIP3 H1 HT 0.417 1.008 0 + 18952 WT1 6521 TIP3 H2 HT 0.417 1.008 0 + 18953 WT1 6522 TIP3 OH2 OT -0.834 15.9994 0 + 18954 WT1 6522 TIP3 H1 HT 0.417 1.008 0 + 18955 WT1 6522 TIP3 H2 HT 0.417 1.008 0 + 18956 WT1 6524 TIP3 OH2 OT -0.834 15.9994 0 + 18957 WT1 6524 TIP3 H1 HT 0.417 1.008 0 + 18958 WT1 6524 TIP3 H2 HT 0.417 1.008 0 + 18959 WT1 6525 TIP3 OH2 OT -0.834 15.9994 0 + 18960 WT1 6525 TIP3 H1 HT 0.417 1.008 0 + 18961 WT1 6525 TIP3 H2 HT 0.417 1.008 0 + 18962 WT1 6526 TIP3 OH2 OT -0.834 15.9994 0 + 18963 WT1 6526 TIP3 H1 HT 0.417 1.008 0 + 18964 WT1 6526 TIP3 H2 HT 0.417 1.008 0 + 18965 WT1 6527 TIP3 OH2 OT -0.834 15.9994 0 + 18966 WT1 6527 TIP3 H1 HT 0.417 1.008 0 + 18967 WT1 6527 TIP3 H2 HT 0.417 1.008 0 + 18968 WT1 6530 TIP3 OH2 OT -0.834 15.9994 0 + 18969 WT1 6530 TIP3 H1 HT 0.417 1.008 0 + 18970 WT1 6530 TIP3 H2 HT 0.417 1.008 0 + 18971 WT1 6531 TIP3 OH2 OT -0.834 15.9994 0 + 18972 WT1 6531 TIP3 H1 HT 0.417 1.008 0 + 18973 WT1 6531 TIP3 H2 HT 0.417 1.008 0 + 18974 WT1 6532 TIP3 OH2 OT -0.834 15.9994 0 + 18975 WT1 6532 TIP3 H1 HT 0.417 1.008 0 + 18976 WT1 6532 TIP3 H2 HT 0.417 1.008 0 + 18977 WT1 6533 TIP3 OH2 OT -0.834 15.9994 0 + 18978 WT1 6533 TIP3 H1 HT 0.417 1.008 0 + 18979 WT1 6533 TIP3 H2 HT 0.417 1.008 0 + 18980 WT1 6534 TIP3 OH2 OT -0.834 15.9994 0 + 18981 WT1 6534 TIP3 H1 HT 0.417 1.008 0 + 18982 WT1 6534 TIP3 H2 HT 0.417 1.008 0 + 18983 WT1 6535 TIP3 OH2 OT -0.834 15.9994 0 + 18984 WT1 6535 TIP3 H1 HT 0.417 1.008 0 + 18985 WT1 6535 TIP3 H2 HT 0.417 1.008 0 + 18986 WT1 6537 TIP3 OH2 OT -0.834 15.9994 0 + 18987 WT1 6537 TIP3 H1 HT 0.417 1.008 0 + 18988 WT1 6537 TIP3 H2 HT 0.417 1.008 0 + 18989 WT1 6538 TIP3 OH2 OT -0.834 15.9994 0 + 18990 WT1 6538 TIP3 H1 HT 0.417 1.008 0 + 18991 WT1 6538 TIP3 H2 HT 0.417 1.008 0 + 18992 WT1 6539 TIP3 OH2 OT -0.834 15.9994 0 + 18993 WT1 6539 TIP3 H1 HT 0.417 1.008 0 + 18994 WT1 6539 TIP3 H2 HT 0.417 1.008 0 + 18995 WT1 6540 TIP3 OH2 OT -0.834 15.9994 0 + 18996 WT1 6540 TIP3 H1 HT 0.417 1.008 0 + 18997 WT1 6540 TIP3 H2 HT 0.417 1.008 0 + 18998 WT1 6541 TIP3 OH2 OT -0.834 15.9994 0 + 18999 WT1 6541 TIP3 H1 HT 0.417 1.008 0 + 19000 WT1 6541 TIP3 H2 HT 0.417 1.008 0 + 19001 WT1 6542 TIP3 OH2 OT -0.834 15.9994 0 + 19002 WT1 6542 TIP3 H1 HT 0.417 1.008 0 + 19003 WT1 6542 TIP3 H2 HT 0.417 1.008 0 + 19004 WT1 6543 TIP3 OH2 OT -0.834 15.9994 0 + 19005 WT1 6543 TIP3 H1 HT 0.417 1.008 0 + 19006 WT1 6543 TIP3 H2 HT 0.417 1.008 0 + 19007 WT1 6544 TIP3 OH2 OT -0.834 15.9994 0 + 19008 WT1 6544 TIP3 H1 HT 0.417 1.008 0 + 19009 WT1 6544 TIP3 H2 HT 0.417 1.008 0 + 19010 WT1 6545 TIP3 OH2 OT -0.834 15.9994 0 + 19011 WT1 6545 TIP3 H1 HT 0.417 1.008 0 + 19012 WT1 6545 TIP3 H2 HT 0.417 1.008 0 + 19013 WT1 6546 TIP3 OH2 OT -0.834 15.9994 0 + 19014 WT1 6546 TIP3 H1 HT 0.417 1.008 0 + 19015 WT1 6546 TIP3 H2 HT 0.417 1.008 0 + 19016 WT1 6548 TIP3 OH2 OT -0.834 15.9994 0 + 19017 WT1 6548 TIP3 H1 HT 0.417 1.008 0 + 19018 WT1 6548 TIP3 H2 HT 0.417 1.008 0 + 19019 WT1 6549 TIP3 OH2 OT -0.834 15.9994 0 + 19020 WT1 6549 TIP3 H1 HT 0.417 1.008 0 + 19021 WT1 6549 TIP3 H2 HT 0.417 1.008 0 + 19022 WT1 6550 TIP3 OH2 OT -0.834 15.9994 0 + 19023 WT1 6550 TIP3 H1 HT 0.417 1.008 0 + 19024 WT1 6550 TIP3 H2 HT 0.417 1.008 0 + 19025 WT1 6551 TIP3 OH2 OT -0.834 15.9994 0 + 19026 WT1 6551 TIP3 H1 HT 0.417 1.008 0 + 19027 WT1 6551 TIP3 H2 HT 0.417 1.008 0 + 19028 WT1 6552 TIP3 OH2 OT -0.834 15.9994 0 + 19029 WT1 6552 TIP3 H1 HT 0.417 1.008 0 + 19030 WT1 6552 TIP3 H2 HT 0.417 1.008 0 + 19031 WT1 6553 TIP3 OH2 OT -0.834 15.9994 0 + 19032 WT1 6553 TIP3 H1 HT 0.417 1.008 0 + 19033 WT1 6553 TIP3 H2 HT 0.417 1.008 0 + 19034 WT1 6555 TIP3 OH2 OT -0.834 15.9994 0 + 19035 WT1 6555 TIP3 H1 HT 0.417 1.008 0 + 19036 WT1 6555 TIP3 H2 HT 0.417 1.008 0 + 19037 WT1 6556 TIP3 OH2 OT -0.834 15.9994 0 + 19038 WT1 6556 TIP3 H1 HT 0.417 1.008 0 + 19039 WT1 6556 TIP3 H2 HT 0.417 1.008 0 + 19040 WT1 6557 TIP3 OH2 OT -0.834 15.9994 0 + 19041 WT1 6557 TIP3 H1 HT 0.417 1.008 0 + 19042 WT1 6557 TIP3 H2 HT 0.417 1.008 0 + 19043 WT1 6558 TIP3 OH2 OT -0.834 15.9994 0 + 19044 WT1 6558 TIP3 H1 HT 0.417 1.008 0 + 19045 WT1 6558 TIP3 H2 HT 0.417 1.008 0 + 19046 WT1 6559 TIP3 OH2 OT -0.834 15.9994 0 + 19047 WT1 6559 TIP3 H1 HT 0.417 1.008 0 + 19048 WT1 6559 TIP3 H2 HT 0.417 1.008 0 + 19049 WT1 6560 TIP3 OH2 OT -0.834 15.9994 0 + 19050 WT1 6560 TIP3 H1 HT 0.417 1.008 0 + 19051 WT1 6560 TIP3 H2 HT 0.417 1.008 0 + 19052 WT1 6561 TIP3 OH2 OT -0.834 15.9994 0 + 19053 WT1 6561 TIP3 H1 HT 0.417 1.008 0 + 19054 WT1 6561 TIP3 H2 HT 0.417 1.008 0 + 19055 WT1 6562 TIP3 OH2 OT -0.834 15.9994 0 + 19056 WT1 6562 TIP3 H1 HT 0.417 1.008 0 + 19057 WT1 6562 TIP3 H2 HT 0.417 1.008 0 + 19058 WT1 6563 TIP3 OH2 OT -0.834 15.9994 0 + 19059 WT1 6563 TIP3 H1 HT 0.417 1.008 0 + 19060 WT1 6563 TIP3 H2 HT 0.417 1.008 0 + 19061 WT1 6564 TIP3 OH2 OT -0.834 15.9994 0 + 19062 WT1 6564 TIP3 H1 HT 0.417 1.008 0 + 19063 WT1 6564 TIP3 H2 HT 0.417 1.008 0 + 19064 WT1 6565 TIP3 OH2 OT -0.834 15.9994 0 + 19065 WT1 6565 TIP3 H1 HT 0.417 1.008 0 + 19066 WT1 6565 TIP3 H2 HT 0.417 1.008 0 + 19067 WT1 6566 TIP3 OH2 OT -0.834 15.9994 0 + 19068 WT1 6566 TIP3 H1 HT 0.417 1.008 0 + 19069 WT1 6566 TIP3 H2 HT 0.417 1.008 0 + 19070 WT1 6567 TIP3 OH2 OT -0.834 15.9994 0 + 19071 WT1 6567 TIP3 H1 HT 0.417 1.008 0 + 19072 WT1 6567 TIP3 H2 HT 0.417 1.008 0 + 19073 WT1 6568 TIP3 OH2 OT -0.834 15.9994 0 + 19074 WT1 6568 TIP3 H1 HT 0.417 1.008 0 + 19075 WT1 6568 TIP3 H2 HT 0.417 1.008 0 + 19076 WT1 6569 TIP3 OH2 OT -0.834 15.9994 0 + 19077 WT1 6569 TIP3 H1 HT 0.417 1.008 0 + 19078 WT1 6569 TIP3 H2 HT 0.417 1.008 0 + 19079 WT1 6570 TIP3 OH2 OT -0.834 15.9994 0 + 19080 WT1 6570 TIP3 H1 HT 0.417 1.008 0 + 19081 WT1 6570 TIP3 H2 HT 0.417 1.008 0 + 19082 WT1 6571 TIP3 OH2 OT -0.834 15.9994 0 + 19083 WT1 6571 TIP3 H1 HT 0.417 1.008 0 + 19084 WT1 6571 TIP3 H2 HT 0.417 1.008 0 + 19085 WT1 6572 TIP3 OH2 OT -0.834 15.9994 0 + 19086 WT1 6572 TIP3 H1 HT 0.417 1.008 0 + 19087 WT1 6572 TIP3 H2 HT 0.417 1.008 0 + 19088 WT1 6573 TIP3 OH2 OT -0.834 15.9994 0 + 19089 WT1 6573 TIP3 H1 HT 0.417 1.008 0 + 19090 WT1 6573 TIP3 H2 HT 0.417 1.008 0 + 19091 WT1 6574 TIP3 OH2 OT -0.834 15.9994 0 + 19092 WT1 6574 TIP3 H1 HT 0.417 1.008 0 + 19093 WT1 6574 TIP3 H2 HT 0.417 1.008 0 + 19094 WT1 6575 TIP3 OH2 OT -0.834 15.9994 0 + 19095 WT1 6575 TIP3 H1 HT 0.417 1.008 0 + 19096 WT1 6575 TIP3 H2 HT 0.417 1.008 0 + 19097 WT1 6576 TIP3 OH2 OT -0.834 15.9994 0 + 19098 WT1 6576 TIP3 H1 HT 0.417 1.008 0 + 19099 WT1 6576 TIP3 H2 HT 0.417 1.008 0 + 19100 WT1 6577 TIP3 OH2 OT -0.834 15.9994 0 + 19101 WT1 6577 TIP3 H1 HT 0.417 1.008 0 + 19102 WT1 6577 TIP3 H2 HT 0.417 1.008 0 + 19103 WT1 6578 TIP3 OH2 OT -0.834 15.9994 0 + 19104 WT1 6578 TIP3 H1 HT 0.417 1.008 0 + 19105 WT1 6578 TIP3 H2 HT 0.417 1.008 0 + 19106 WT1 6579 TIP3 OH2 OT -0.834 15.9994 0 + 19107 WT1 6579 TIP3 H1 HT 0.417 1.008 0 + 19108 WT1 6579 TIP3 H2 HT 0.417 1.008 0 + 19109 WT1 6580 TIP3 OH2 OT -0.834 15.9994 0 + 19110 WT1 6580 TIP3 H1 HT 0.417 1.008 0 + 19111 WT1 6580 TIP3 H2 HT 0.417 1.008 0 + 19112 WT1 6581 TIP3 OH2 OT -0.834 15.9994 0 + 19113 WT1 6581 TIP3 H1 HT 0.417 1.008 0 + 19114 WT1 6581 TIP3 H2 HT 0.417 1.008 0 + 19115 WT1 6582 TIP3 OH2 OT -0.834 15.9994 0 + 19116 WT1 6582 TIP3 H1 HT 0.417 1.008 0 + 19117 WT1 6582 TIP3 H2 HT 0.417 1.008 0 + 19118 WT1 6583 TIP3 OH2 OT -0.834 15.9994 0 + 19119 WT1 6583 TIP3 H1 HT 0.417 1.008 0 + 19120 WT1 6583 TIP3 H2 HT 0.417 1.008 0 + 19121 WT1 6584 TIP3 OH2 OT -0.834 15.9994 0 + 19122 WT1 6584 TIP3 H1 HT 0.417 1.008 0 + 19123 WT1 6584 TIP3 H2 HT 0.417 1.008 0 + 19124 WT1 6585 TIP3 OH2 OT -0.834 15.9994 0 + 19125 WT1 6585 TIP3 H1 HT 0.417 1.008 0 + 19126 WT1 6585 TIP3 H2 HT 0.417 1.008 0 + 19127 WT1 6586 TIP3 OH2 OT -0.834 15.9994 0 + 19128 WT1 6586 TIP3 H1 HT 0.417 1.008 0 + 19129 WT1 6586 TIP3 H2 HT 0.417 1.008 0 + 19130 WT1 6587 TIP3 OH2 OT -0.834 15.9994 0 + 19131 WT1 6587 TIP3 H1 HT 0.417 1.008 0 + 19132 WT1 6587 TIP3 H2 HT 0.417 1.008 0 + 19133 WT1 6589 TIP3 OH2 OT -0.834 15.9994 0 + 19134 WT1 6589 TIP3 H1 HT 0.417 1.008 0 + 19135 WT1 6589 TIP3 H2 HT 0.417 1.008 0 + 19136 WT1 6590 TIP3 OH2 OT -0.834 15.9994 0 + 19137 WT1 6590 TIP3 H1 HT 0.417 1.008 0 + 19138 WT1 6590 TIP3 H2 HT 0.417 1.008 0 + 19139 WT1 6592 TIP3 OH2 OT -0.834 15.9994 0 + 19140 WT1 6592 TIP3 H1 HT 0.417 1.008 0 + 19141 WT1 6592 TIP3 H2 HT 0.417 1.008 0 + 19142 WT1 6593 TIP3 OH2 OT -0.834 15.9994 0 + 19143 WT1 6593 TIP3 H1 HT 0.417 1.008 0 + 19144 WT1 6593 TIP3 H2 HT 0.417 1.008 0 + 19145 WT1 6594 TIP3 OH2 OT -0.834 15.9994 0 + 19146 WT1 6594 TIP3 H1 HT 0.417 1.008 0 + 19147 WT1 6594 TIP3 H2 HT 0.417 1.008 0 + 19148 WT1 6595 TIP3 OH2 OT -0.834 15.9994 0 + 19149 WT1 6595 TIP3 H1 HT 0.417 1.008 0 + 19150 WT1 6595 TIP3 H2 HT 0.417 1.008 0 + 19151 WT1 6596 TIP3 OH2 OT -0.834 15.9994 0 + 19152 WT1 6596 TIP3 H1 HT 0.417 1.008 0 + 19153 WT1 6596 TIP3 H2 HT 0.417 1.008 0 + 19154 WT1 6597 TIP3 OH2 OT -0.834 15.9994 0 + 19155 WT1 6597 TIP3 H1 HT 0.417 1.008 0 + 19156 WT1 6597 TIP3 H2 HT 0.417 1.008 0 + 19157 WT1 6598 TIP3 OH2 OT -0.834 15.9994 0 + 19158 WT1 6598 TIP3 H1 HT 0.417 1.008 0 + 19159 WT1 6598 TIP3 H2 HT 0.417 1.008 0 + 19160 WT1 6599 TIP3 OH2 OT -0.834 15.9994 0 + 19161 WT1 6599 TIP3 H1 HT 0.417 1.008 0 + 19162 WT1 6599 TIP3 H2 HT 0.417 1.008 0 + 19163 WT1 6600 TIP3 OH2 OT -0.834 15.9994 0 + 19164 WT1 6600 TIP3 H1 HT 0.417 1.008 0 + 19165 WT1 6600 TIP3 H2 HT 0.417 1.008 0 + 19166 WT1 6601 TIP3 OH2 OT -0.834 15.9994 0 + 19167 WT1 6601 TIP3 H1 HT 0.417 1.008 0 + 19168 WT1 6601 TIP3 H2 HT 0.417 1.008 0 + 19169 WT1 6602 TIP3 OH2 OT -0.834 15.9994 0 + 19170 WT1 6602 TIP3 H1 HT 0.417 1.008 0 + 19171 WT1 6602 TIP3 H2 HT 0.417 1.008 0 + 19172 WT1 6603 TIP3 OH2 OT -0.834 15.9994 0 + 19173 WT1 6603 TIP3 H1 HT 0.417 1.008 0 + 19174 WT1 6603 TIP3 H2 HT 0.417 1.008 0 + 19175 WT1 6604 TIP3 OH2 OT -0.834 15.9994 0 + 19176 WT1 6604 TIP3 H1 HT 0.417 1.008 0 + 19177 WT1 6604 TIP3 H2 HT 0.417 1.008 0 + 19178 WT1 6605 TIP3 OH2 OT -0.834 15.9994 0 + 19179 WT1 6605 TIP3 H1 HT 0.417 1.008 0 + 19180 WT1 6605 TIP3 H2 HT 0.417 1.008 0 + 19181 WT1 6606 TIP3 OH2 OT -0.834 15.9994 0 + 19182 WT1 6606 TIP3 H1 HT 0.417 1.008 0 + 19183 WT1 6606 TIP3 H2 HT 0.417 1.008 0 + 19184 WT1 6607 TIP3 OH2 OT -0.834 15.9994 0 + 19185 WT1 6607 TIP3 H1 HT 0.417 1.008 0 + 19186 WT1 6607 TIP3 H2 HT 0.417 1.008 0 + 19187 WT1 6608 TIP3 OH2 OT -0.834 15.9994 0 + 19188 WT1 6608 TIP3 H1 HT 0.417 1.008 0 + 19189 WT1 6608 TIP3 H2 HT 0.417 1.008 0 + 19190 WT1 6609 TIP3 OH2 OT -0.834 15.9994 0 + 19191 WT1 6609 TIP3 H1 HT 0.417 1.008 0 + 19192 WT1 6609 TIP3 H2 HT 0.417 1.008 0 + 19193 WT1 6610 TIP3 OH2 OT -0.834 15.9994 0 + 19194 WT1 6610 TIP3 H1 HT 0.417 1.008 0 + 19195 WT1 6610 TIP3 H2 HT 0.417 1.008 0 + 19196 WT1 6611 TIP3 OH2 OT -0.834 15.9994 0 + 19197 WT1 6611 TIP3 H1 HT 0.417 1.008 0 + 19198 WT1 6611 TIP3 H2 HT 0.417 1.008 0 + 19199 WT1 6612 TIP3 OH2 OT -0.834 15.9994 0 + 19200 WT1 6612 TIP3 H1 HT 0.417 1.008 0 + 19201 WT1 6612 TIP3 H2 HT 0.417 1.008 0 + 19202 WT1 6613 TIP3 OH2 OT -0.834 15.9994 0 + 19203 WT1 6613 TIP3 H1 HT 0.417 1.008 0 + 19204 WT1 6613 TIP3 H2 HT 0.417 1.008 0 + 19205 WT1 6614 TIP3 OH2 OT -0.834 15.9994 0 + 19206 WT1 6614 TIP3 H1 HT 0.417 1.008 0 + 19207 WT1 6614 TIP3 H2 HT 0.417 1.008 0 + 19208 WT1 6615 TIP3 OH2 OT -0.834 15.9994 0 + 19209 WT1 6615 TIP3 H1 HT 0.417 1.008 0 + 19210 WT1 6615 TIP3 H2 HT 0.417 1.008 0 + 19211 WT1 6616 TIP3 OH2 OT -0.834 15.9994 0 + 19212 WT1 6616 TIP3 H1 HT 0.417 1.008 0 + 19213 WT1 6616 TIP3 H2 HT 0.417 1.008 0 + 19214 WT1 6617 TIP3 OH2 OT -0.834 15.9994 0 + 19215 WT1 6617 TIP3 H1 HT 0.417 1.008 0 + 19216 WT1 6617 TIP3 H2 HT 0.417 1.008 0 + 19217 WT1 6618 TIP3 OH2 OT -0.834 15.9994 0 + 19218 WT1 6618 TIP3 H1 HT 0.417 1.008 0 + 19219 WT1 6618 TIP3 H2 HT 0.417 1.008 0 + 19220 WT1 6619 TIP3 OH2 OT -0.834 15.9994 0 + 19221 WT1 6619 TIP3 H1 HT 0.417 1.008 0 + 19222 WT1 6619 TIP3 H2 HT 0.417 1.008 0 + 19223 WT1 6620 TIP3 OH2 OT -0.834 15.9994 0 + 19224 WT1 6620 TIP3 H1 HT 0.417 1.008 0 + 19225 WT1 6620 TIP3 H2 HT 0.417 1.008 0 + 19226 WT1 6621 TIP3 OH2 OT -0.834 15.9994 0 + 19227 WT1 6621 TIP3 H1 HT 0.417 1.008 0 + 19228 WT1 6621 TIP3 H2 HT 0.417 1.008 0 + 19229 WT1 6622 TIP3 OH2 OT -0.834 15.9994 0 + 19230 WT1 6622 TIP3 H1 HT 0.417 1.008 0 + 19231 WT1 6622 TIP3 H2 HT 0.417 1.008 0 + 19232 WT1 6623 TIP3 OH2 OT -0.834 15.9994 0 + 19233 WT1 6623 TIP3 H1 HT 0.417 1.008 0 + 19234 WT1 6623 TIP3 H2 HT 0.417 1.008 0 + 19235 WT1 6624 TIP3 OH2 OT -0.834 15.9994 0 + 19236 WT1 6624 TIP3 H1 HT 0.417 1.008 0 + 19237 WT1 6624 TIP3 H2 HT 0.417 1.008 0 + 19238 WT1 6625 TIP3 OH2 OT -0.834 15.9994 0 + 19239 WT1 6625 TIP3 H1 HT 0.417 1.008 0 + 19240 WT1 6625 TIP3 H2 HT 0.417 1.008 0 + 19241 WT1 6626 TIP3 OH2 OT -0.834 15.9994 0 + 19242 WT1 6626 TIP3 H1 HT 0.417 1.008 0 + 19243 WT1 6626 TIP3 H2 HT 0.417 1.008 0 + 19244 WT1 6627 TIP3 OH2 OT -0.834 15.9994 0 + 19245 WT1 6627 TIP3 H1 HT 0.417 1.008 0 + 19246 WT1 6627 TIP3 H2 HT 0.417 1.008 0 + 19247 WT1 6628 TIP3 OH2 OT -0.834 15.9994 0 + 19248 WT1 6628 TIP3 H1 HT 0.417 1.008 0 + 19249 WT1 6628 TIP3 H2 HT 0.417 1.008 0 + 19250 WT1 6629 TIP3 OH2 OT -0.834 15.9994 0 + 19251 WT1 6629 TIP3 H1 HT 0.417 1.008 0 + 19252 WT1 6629 TIP3 H2 HT 0.417 1.008 0 + 19253 WT1 6630 TIP3 OH2 OT -0.834 15.9994 0 + 19254 WT1 6630 TIP3 H1 HT 0.417 1.008 0 + 19255 WT1 6630 TIP3 H2 HT 0.417 1.008 0 + 19256 WT1 6631 TIP3 OH2 OT -0.834 15.9994 0 + 19257 WT1 6631 TIP3 H1 HT 0.417 1.008 0 + 19258 WT1 6631 TIP3 H2 HT 0.417 1.008 0 + 19259 WT1 6632 TIP3 OH2 OT -0.834 15.9994 0 + 19260 WT1 6632 TIP3 H1 HT 0.417 1.008 0 + 19261 WT1 6632 TIP3 H2 HT 0.417 1.008 0 + 19262 WT1 6633 TIP3 OH2 OT -0.834 15.9994 0 + 19263 WT1 6633 TIP3 H1 HT 0.417 1.008 0 + 19264 WT1 6633 TIP3 H2 HT 0.417 1.008 0 + 19265 WT1 6634 TIP3 OH2 OT -0.834 15.9994 0 + 19266 WT1 6634 TIP3 H1 HT 0.417 1.008 0 + 19267 WT1 6634 TIP3 H2 HT 0.417 1.008 0 + 19268 WT1 6635 TIP3 OH2 OT -0.834 15.9994 0 + 19269 WT1 6635 TIP3 H1 HT 0.417 1.008 0 + 19270 WT1 6635 TIP3 H2 HT 0.417 1.008 0 + 19271 WT1 6636 TIP3 OH2 OT -0.834 15.9994 0 + 19272 WT1 6636 TIP3 H1 HT 0.417 1.008 0 + 19273 WT1 6636 TIP3 H2 HT 0.417 1.008 0 + 19274 WT1 6637 TIP3 OH2 OT -0.834 15.9994 0 + 19275 WT1 6637 TIP3 H1 HT 0.417 1.008 0 + 19276 WT1 6637 TIP3 H2 HT 0.417 1.008 0 + 19277 WT1 6638 TIP3 OH2 OT -0.834 15.9994 0 + 19278 WT1 6638 TIP3 H1 HT 0.417 1.008 0 + 19279 WT1 6638 TIP3 H2 HT 0.417 1.008 0 + 19280 WT1 6639 TIP3 OH2 OT -0.834 15.9994 0 + 19281 WT1 6639 TIP3 H1 HT 0.417 1.008 0 + 19282 WT1 6639 TIP3 H2 HT 0.417 1.008 0 + 19283 WT1 6640 TIP3 OH2 OT -0.834 15.9994 0 + 19284 WT1 6640 TIP3 H1 HT 0.417 1.008 0 + 19285 WT1 6640 TIP3 H2 HT 0.417 1.008 0 + 19286 WT1 6641 TIP3 OH2 OT -0.834 15.9994 0 + 19287 WT1 6641 TIP3 H1 HT 0.417 1.008 0 + 19288 WT1 6641 TIP3 H2 HT 0.417 1.008 0 + 19289 WT1 6642 TIP3 OH2 OT -0.834 15.9994 0 + 19290 WT1 6642 TIP3 H1 HT 0.417 1.008 0 + 19291 WT1 6642 TIP3 H2 HT 0.417 1.008 0 + 19292 WT1 6643 TIP3 OH2 OT -0.834 15.9994 0 + 19293 WT1 6643 TIP3 H1 HT 0.417 1.008 0 + 19294 WT1 6643 TIP3 H2 HT 0.417 1.008 0 + 19295 WT1 6644 TIP3 OH2 OT -0.834 15.9994 0 + 19296 WT1 6644 TIP3 H1 HT 0.417 1.008 0 + 19297 WT1 6644 TIP3 H2 HT 0.417 1.008 0 + 19298 WT1 6645 TIP3 OH2 OT -0.834 15.9994 0 + 19299 WT1 6645 TIP3 H1 HT 0.417 1.008 0 + 19300 WT1 6645 TIP3 H2 HT 0.417 1.008 0 + 19301 WT1 6646 TIP3 OH2 OT -0.834 15.9994 0 + 19302 WT1 6646 TIP3 H1 HT 0.417 1.008 0 + 19303 WT1 6646 TIP3 H2 HT 0.417 1.008 0 + 19304 WT1 6647 TIP3 OH2 OT -0.834 15.9994 0 + 19305 WT1 6647 TIP3 H1 HT 0.417 1.008 0 + 19306 WT1 6647 TIP3 H2 HT 0.417 1.008 0 + 19307 WT1 6648 TIP3 OH2 OT -0.834 15.9994 0 + 19308 WT1 6648 TIP3 H1 HT 0.417 1.008 0 + 19309 WT1 6648 TIP3 H2 HT 0.417 1.008 0 + 19310 WT1 6649 TIP3 OH2 OT -0.834 15.9994 0 + 19311 WT1 6649 TIP3 H1 HT 0.417 1.008 0 + 19312 WT1 6649 TIP3 H2 HT 0.417 1.008 0 + 19313 WT1 6650 TIP3 OH2 OT -0.834 15.9994 0 + 19314 WT1 6650 TIP3 H1 HT 0.417 1.008 0 + 19315 WT1 6650 TIP3 H2 HT 0.417 1.008 0 + 19316 WT1 6651 TIP3 OH2 OT -0.834 15.9994 0 + 19317 WT1 6651 TIP3 H1 HT 0.417 1.008 0 + 19318 WT1 6651 TIP3 H2 HT 0.417 1.008 0 + 19319 WT1 6652 TIP3 OH2 OT -0.834 15.9994 0 + 19320 WT1 6652 TIP3 H1 HT 0.417 1.008 0 + 19321 WT1 6652 TIP3 H2 HT 0.417 1.008 0 + 19322 WT1 6653 TIP3 OH2 OT -0.834 15.9994 0 + 19323 WT1 6653 TIP3 H1 HT 0.417 1.008 0 + 19324 WT1 6653 TIP3 H2 HT 0.417 1.008 0 + 19325 WT1 6654 TIP3 OH2 OT -0.834 15.9994 0 + 19326 WT1 6654 TIP3 H1 HT 0.417 1.008 0 + 19327 WT1 6654 TIP3 H2 HT 0.417 1.008 0 + 19328 WT1 6655 TIP3 OH2 OT -0.834 15.9994 0 + 19329 WT1 6655 TIP3 H1 HT 0.417 1.008 0 + 19330 WT1 6655 TIP3 H2 HT 0.417 1.008 0 + 19331 WT1 6656 TIP3 OH2 OT -0.834 15.9994 0 + 19332 WT1 6656 TIP3 H1 HT 0.417 1.008 0 + 19333 WT1 6656 TIP3 H2 HT 0.417 1.008 0 + 19334 WT1 6657 TIP3 OH2 OT -0.834 15.9994 0 + 19335 WT1 6657 TIP3 H1 HT 0.417 1.008 0 + 19336 WT1 6657 TIP3 H2 HT 0.417 1.008 0 + 19337 WT1 6658 TIP3 OH2 OT -0.834 15.9994 0 + 19338 WT1 6658 TIP3 H1 HT 0.417 1.008 0 + 19339 WT1 6658 TIP3 H2 HT 0.417 1.008 0 + 19340 WT1 6659 TIP3 OH2 OT -0.834 15.9994 0 + 19341 WT1 6659 TIP3 H1 HT 0.417 1.008 0 + 19342 WT1 6659 TIP3 H2 HT 0.417 1.008 0 + 19343 WT1 6660 TIP3 OH2 OT -0.834 15.9994 0 + 19344 WT1 6660 TIP3 H1 HT 0.417 1.008 0 + 19345 WT1 6660 TIP3 H2 HT 0.417 1.008 0 + 19346 WT1 6661 TIP3 OH2 OT -0.834 15.9994 0 + 19347 WT1 6661 TIP3 H1 HT 0.417 1.008 0 + 19348 WT1 6661 TIP3 H2 HT 0.417 1.008 0 + 19349 WT1 6662 TIP3 OH2 OT -0.834 15.9994 0 + 19350 WT1 6662 TIP3 H1 HT 0.417 1.008 0 + 19351 WT1 6662 TIP3 H2 HT 0.417 1.008 0 + 19352 WT1 6663 TIP3 OH2 OT -0.834 15.9994 0 + 19353 WT1 6663 TIP3 H1 HT 0.417 1.008 0 + 19354 WT1 6663 TIP3 H2 HT 0.417 1.008 0 + 19355 WT1 6664 TIP3 OH2 OT -0.834 15.9994 0 + 19356 WT1 6664 TIP3 H1 HT 0.417 1.008 0 + 19357 WT1 6664 TIP3 H2 HT 0.417 1.008 0 + 19358 WT1 6665 TIP3 OH2 OT -0.834 15.9994 0 + 19359 WT1 6665 TIP3 H1 HT 0.417 1.008 0 + 19360 WT1 6665 TIP3 H2 HT 0.417 1.008 0 + 19361 WT1 6666 TIP3 OH2 OT -0.834 15.9994 0 + 19362 WT1 6666 TIP3 H1 HT 0.417 1.008 0 + 19363 WT1 6666 TIP3 H2 HT 0.417 1.008 0 + 19364 WT1 6667 TIP3 OH2 OT -0.834 15.9994 0 + 19365 WT1 6667 TIP3 H1 HT 0.417 1.008 0 + 19366 WT1 6667 TIP3 H2 HT 0.417 1.008 0 + 19367 WT1 6668 TIP3 OH2 OT -0.834 15.9994 0 + 19368 WT1 6668 TIP3 H1 HT 0.417 1.008 0 + 19369 WT1 6668 TIP3 H2 HT 0.417 1.008 0 + 19370 WT1 6670 TIP3 OH2 OT -0.834 15.9994 0 + 19371 WT1 6670 TIP3 H1 HT 0.417 1.008 0 + 19372 WT1 6670 TIP3 H2 HT 0.417 1.008 0 + 19373 WT1 6671 TIP3 OH2 OT -0.834 15.9994 0 + 19374 WT1 6671 TIP3 H1 HT 0.417 1.008 0 + 19375 WT1 6671 TIP3 H2 HT 0.417 1.008 0 + 19376 WT1 6672 TIP3 OH2 OT -0.834 15.9994 0 + 19377 WT1 6672 TIP3 H1 HT 0.417 1.008 0 + 19378 WT1 6672 TIP3 H2 HT 0.417 1.008 0 + 19379 WT1 6673 TIP3 OH2 OT -0.834 15.9994 0 + 19380 WT1 6673 TIP3 H1 HT 0.417 1.008 0 + 19381 WT1 6673 TIP3 H2 HT 0.417 1.008 0 + 19382 WT1 6674 TIP3 OH2 OT -0.834 15.9994 0 + 19383 WT1 6674 TIP3 H1 HT 0.417 1.008 0 + 19384 WT1 6674 TIP3 H2 HT 0.417 1.008 0 + 19385 WT1 6675 TIP3 OH2 OT -0.834 15.9994 0 + 19386 WT1 6675 TIP3 H1 HT 0.417 1.008 0 + 19387 WT1 6675 TIP3 H2 HT 0.417 1.008 0 + 19388 WT1 6676 TIP3 OH2 OT -0.834 15.9994 0 + 19389 WT1 6676 TIP3 H1 HT 0.417 1.008 0 + 19390 WT1 6676 TIP3 H2 HT 0.417 1.008 0 + 19391 WT1 6677 TIP3 OH2 OT -0.834 15.9994 0 + 19392 WT1 6677 TIP3 H1 HT 0.417 1.008 0 + 19393 WT1 6677 TIP3 H2 HT 0.417 1.008 0 + 19394 WT1 6678 TIP3 OH2 OT -0.834 15.9994 0 + 19395 WT1 6678 TIP3 H1 HT 0.417 1.008 0 + 19396 WT1 6678 TIP3 H2 HT 0.417 1.008 0 + 19397 WT1 6679 TIP3 OH2 OT -0.834 15.9994 0 + 19398 WT1 6679 TIP3 H1 HT 0.417 1.008 0 + 19399 WT1 6679 TIP3 H2 HT 0.417 1.008 0 + 19400 WT1 6680 TIP3 OH2 OT -0.834 15.9994 0 + 19401 WT1 6680 TIP3 H1 HT 0.417 1.008 0 + 19402 WT1 6680 TIP3 H2 HT 0.417 1.008 0 + 19403 WT1 6681 TIP3 OH2 OT -0.834 15.9994 0 + 19404 WT1 6681 TIP3 H1 HT 0.417 1.008 0 + 19405 WT1 6681 TIP3 H2 HT 0.417 1.008 0 + 19406 WT1 6682 TIP3 OH2 OT -0.834 15.9994 0 + 19407 WT1 6682 TIP3 H1 HT 0.417 1.008 0 + 19408 WT1 6682 TIP3 H2 HT 0.417 1.008 0 + 19409 WT1 6683 TIP3 OH2 OT -0.834 15.9994 0 + 19410 WT1 6683 TIP3 H1 HT 0.417 1.008 0 + 19411 WT1 6683 TIP3 H2 HT 0.417 1.008 0 + 19412 WT1 6684 TIP3 OH2 OT -0.834 15.9994 0 + 19413 WT1 6684 TIP3 H1 HT 0.417 1.008 0 + 19414 WT1 6684 TIP3 H2 HT 0.417 1.008 0 + 19415 WT1 6685 TIP3 OH2 OT -0.834 15.9994 0 + 19416 WT1 6685 TIP3 H1 HT 0.417 1.008 0 + 19417 WT1 6685 TIP3 H2 HT 0.417 1.008 0 + 19418 WT1 6686 TIP3 OH2 OT -0.834 15.9994 0 + 19419 WT1 6686 TIP3 H1 HT 0.417 1.008 0 + 19420 WT1 6686 TIP3 H2 HT 0.417 1.008 0 + 19421 WT1 6687 TIP3 OH2 OT -0.834 15.9994 0 + 19422 WT1 6687 TIP3 H1 HT 0.417 1.008 0 + 19423 WT1 6687 TIP3 H2 HT 0.417 1.008 0 + 19424 WT1 6688 TIP3 OH2 OT -0.834 15.9994 0 + 19425 WT1 6688 TIP3 H1 HT 0.417 1.008 0 + 19426 WT1 6688 TIP3 H2 HT 0.417 1.008 0 + 19427 WT1 6689 TIP3 OH2 OT -0.834 15.9994 0 + 19428 WT1 6689 TIP3 H1 HT 0.417 1.008 0 + 19429 WT1 6689 TIP3 H2 HT 0.417 1.008 0 + 19430 WT1 6690 TIP3 OH2 OT -0.834 15.9994 0 + 19431 WT1 6690 TIP3 H1 HT 0.417 1.008 0 + 19432 WT1 6690 TIP3 H2 HT 0.417 1.008 0 + 19433 WT1 6691 TIP3 OH2 OT -0.834 15.9994 0 + 19434 WT1 6691 TIP3 H1 HT 0.417 1.008 0 + 19435 WT1 6691 TIP3 H2 HT 0.417 1.008 0 + 19436 WT1 6692 TIP3 OH2 OT -0.834 15.9994 0 + 19437 WT1 6692 TIP3 H1 HT 0.417 1.008 0 + 19438 WT1 6692 TIP3 H2 HT 0.417 1.008 0 + 19439 WT1 6693 TIP3 OH2 OT -0.834 15.9994 0 + 19440 WT1 6693 TIP3 H1 HT 0.417 1.008 0 + 19441 WT1 6693 TIP3 H2 HT 0.417 1.008 0 + 19442 WT1 6694 TIP3 OH2 OT -0.834 15.9994 0 + 19443 WT1 6694 TIP3 H1 HT 0.417 1.008 0 + 19444 WT1 6694 TIP3 H2 HT 0.417 1.008 0 + 19445 WT1 6695 TIP3 OH2 OT -0.834 15.9994 0 + 19446 WT1 6695 TIP3 H1 HT 0.417 1.008 0 + 19447 WT1 6695 TIP3 H2 HT 0.417 1.008 0 + 19448 WT1 6696 TIP3 OH2 OT -0.834 15.9994 0 + 19449 WT1 6696 TIP3 H1 HT 0.417 1.008 0 + 19450 WT1 6696 TIP3 H2 HT 0.417 1.008 0 + 19451 WT1 6697 TIP3 OH2 OT -0.834 15.9994 0 + 19452 WT1 6697 TIP3 H1 HT 0.417 1.008 0 + 19453 WT1 6697 TIP3 H2 HT 0.417 1.008 0 + 19454 WT1 6698 TIP3 OH2 OT -0.834 15.9994 0 + 19455 WT1 6698 TIP3 H1 HT 0.417 1.008 0 + 19456 WT1 6698 TIP3 H2 HT 0.417 1.008 0 + 19457 WT1 6699 TIP3 OH2 OT -0.834 15.9994 0 + 19458 WT1 6699 TIP3 H1 HT 0.417 1.008 0 + 19459 WT1 6699 TIP3 H2 HT 0.417 1.008 0 + 19460 WT1 6700 TIP3 OH2 OT -0.834 15.9994 0 + 19461 WT1 6700 TIP3 H1 HT 0.417 1.008 0 + 19462 WT1 6700 TIP3 H2 HT 0.417 1.008 0 + 19463 WT1 6701 TIP3 OH2 OT -0.834 15.9994 0 + 19464 WT1 6701 TIP3 H1 HT 0.417 1.008 0 + 19465 WT1 6701 TIP3 H2 HT 0.417 1.008 0 + 19466 WT1 6702 TIP3 OH2 OT -0.834 15.9994 0 + 19467 WT1 6702 TIP3 H1 HT 0.417 1.008 0 + 19468 WT1 6702 TIP3 H2 HT 0.417 1.008 0 + 19469 WT1 6703 TIP3 OH2 OT -0.834 15.9994 0 + 19470 WT1 6703 TIP3 H1 HT 0.417 1.008 0 + 19471 WT1 6703 TIP3 H2 HT 0.417 1.008 0 + 19472 WT1 6704 TIP3 OH2 OT -0.834 15.9994 0 + 19473 WT1 6704 TIP3 H1 HT 0.417 1.008 0 + 19474 WT1 6704 TIP3 H2 HT 0.417 1.008 0 + 19475 WT1 6705 TIP3 OH2 OT -0.834 15.9994 0 + 19476 WT1 6705 TIP3 H1 HT 0.417 1.008 0 + 19477 WT1 6705 TIP3 H2 HT 0.417 1.008 0 + 19478 WT1 6706 TIP3 OH2 OT -0.834 15.9994 0 + 19479 WT1 6706 TIP3 H1 HT 0.417 1.008 0 + 19480 WT1 6706 TIP3 H2 HT 0.417 1.008 0 + 19481 WT1 6707 TIP3 OH2 OT -0.834 15.9994 0 + 19482 WT1 6707 TIP3 H1 HT 0.417 1.008 0 + 19483 WT1 6707 TIP3 H2 HT 0.417 1.008 0 + 19484 WT1 6708 TIP3 OH2 OT -0.834 15.9994 0 + 19485 WT1 6708 TIP3 H1 HT 0.417 1.008 0 + 19486 WT1 6708 TIP3 H2 HT 0.417 1.008 0 + 19487 WT1 6709 TIP3 OH2 OT -0.834 15.9994 0 + 19488 WT1 6709 TIP3 H1 HT 0.417 1.008 0 + 19489 WT1 6709 TIP3 H2 HT 0.417 1.008 0 + 19490 WT1 6710 TIP3 OH2 OT -0.834 15.9994 0 + 19491 WT1 6710 TIP3 H1 HT 0.417 1.008 0 + 19492 WT1 6710 TIP3 H2 HT 0.417 1.008 0 + 19493 WT1 6711 TIP3 OH2 OT -0.834 15.9994 0 + 19494 WT1 6711 TIP3 H1 HT 0.417 1.008 0 + 19495 WT1 6711 TIP3 H2 HT 0.417 1.008 0 + 19496 WT1 6712 TIP3 OH2 OT -0.834 15.9994 0 + 19497 WT1 6712 TIP3 H1 HT 0.417 1.008 0 + 19498 WT1 6712 TIP3 H2 HT 0.417 1.008 0 + 19499 WT1 6713 TIP3 OH2 OT -0.834 15.9994 0 + 19500 WT1 6713 TIP3 H1 HT 0.417 1.008 0 + 19501 WT1 6713 TIP3 H2 HT 0.417 1.008 0 + 19502 WT1 6714 TIP3 OH2 OT -0.834 15.9994 0 + 19503 WT1 6714 TIP3 H1 HT 0.417 1.008 0 + 19504 WT1 6714 TIP3 H2 HT 0.417 1.008 0 + 19505 WT1 6715 TIP3 OH2 OT -0.834 15.9994 0 + 19506 WT1 6715 TIP3 H1 HT 0.417 1.008 0 + 19507 WT1 6715 TIP3 H2 HT 0.417 1.008 0 + 19508 WT1 6716 TIP3 OH2 OT -0.834 15.9994 0 + 19509 WT1 6716 TIP3 H1 HT 0.417 1.008 0 + 19510 WT1 6716 TIP3 H2 HT 0.417 1.008 0 + 19511 WT1 6717 TIP3 OH2 OT -0.834 15.9994 0 + 19512 WT1 6717 TIP3 H1 HT 0.417 1.008 0 + 19513 WT1 6717 TIP3 H2 HT 0.417 1.008 0 + 19514 WT1 6718 TIP3 OH2 OT -0.834 15.9994 0 + 19515 WT1 6718 TIP3 H1 HT 0.417 1.008 0 + 19516 WT1 6718 TIP3 H2 HT 0.417 1.008 0 + 19517 WT1 6719 TIP3 OH2 OT -0.834 15.9994 0 + 19518 WT1 6719 TIP3 H1 HT 0.417 1.008 0 + 19519 WT1 6719 TIP3 H2 HT 0.417 1.008 0 + 19520 WT1 6720 TIP3 OH2 OT -0.834 15.9994 0 + 19521 WT1 6720 TIP3 H1 HT 0.417 1.008 0 + 19522 WT1 6720 TIP3 H2 HT 0.417 1.008 0 + 19523 WT1 6721 TIP3 OH2 OT -0.834 15.9994 0 + 19524 WT1 6721 TIP3 H1 HT 0.417 1.008 0 + 19525 WT1 6721 TIP3 H2 HT 0.417 1.008 0 + 19526 WT1 6722 TIP3 OH2 OT -0.834 15.9994 0 + 19527 WT1 6722 TIP3 H1 HT 0.417 1.008 0 + 19528 WT1 6722 TIP3 H2 HT 0.417 1.008 0 + 19529 WT1 6723 TIP3 OH2 OT -0.834 15.9994 0 + 19530 WT1 6723 TIP3 H1 HT 0.417 1.008 0 + 19531 WT1 6723 TIP3 H2 HT 0.417 1.008 0 + 19532 WT1 6724 TIP3 OH2 OT -0.834 15.9994 0 + 19533 WT1 6724 TIP3 H1 HT 0.417 1.008 0 + 19534 WT1 6724 TIP3 H2 HT 0.417 1.008 0 + 19535 WT1 6725 TIP3 OH2 OT -0.834 15.9994 0 + 19536 WT1 6725 TIP3 H1 HT 0.417 1.008 0 + 19537 WT1 6725 TIP3 H2 HT 0.417 1.008 0 + 19538 WT1 6726 TIP3 OH2 OT -0.834 15.9994 0 + 19539 WT1 6726 TIP3 H1 HT 0.417 1.008 0 + 19540 WT1 6726 TIP3 H2 HT 0.417 1.008 0 + 19541 WT1 6727 TIP3 OH2 OT -0.834 15.9994 0 + 19542 WT1 6727 TIP3 H1 HT 0.417 1.008 0 + 19543 WT1 6727 TIP3 H2 HT 0.417 1.008 0 + 19544 WT1 6728 TIP3 OH2 OT -0.834 15.9994 0 + 19545 WT1 6728 TIP3 H1 HT 0.417 1.008 0 + 19546 WT1 6728 TIP3 H2 HT 0.417 1.008 0 + 19547 WT1 6729 TIP3 OH2 OT -0.834 15.9994 0 + 19548 WT1 6729 TIP3 H1 HT 0.417 1.008 0 + 19549 WT1 6729 TIP3 H2 HT 0.417 1.008 0 + 19550 WT1 6730 TIP3 OH2 OT -0.834 15.9994 0 + 19551 WT1 6730 TIP3 H1 HT 0.417 1.008 0 + 19552 WT1 6730 TIP3 H2 HT 0.417 1.008 0 + 19553 WT1 6731 TIP3 OH2 OT -0.834 15.9994 0 + 19554 WT1 6731 TIP3 H1 HT 0.417 1.008 0 + 19555 WT1 6731 TIP3 H2 HT 0.417 1.008 0 + 19556 WT1 6732 TIP3 OH2 OT -0.834 15.9994 0 + 19557 WT1 6732 TIP3 H1 HT 0.417 1.008 0 + 19558 WT1 6732 TIP3 H2 HT 0.417 1.008 0 + 19559 WT1 6733 TIP3 OH2 OT -0.834 15.9994 0 + 19560 WT1 6733 TIP3 H1 HT 0.417 1.008 0 + 19561 WT1 6733 TIP3 H2 HT 0.417 1.008 0 + 19562 WT1 6734 TIP3 OH2 OT -0.834 15.9994 0 + 19563 WT1 6734 TIP3 H1 HT 0.417 1.008 0 + 19564 WT1 6734 TIP3 H2 HT 0.417 1.008 0 + 19565 WT1 6736 TIP3 OH2 OT -0.834 15.9994 0 + 19566 WT1 6736 TIP3 H1 HT 0.417 1.008 0 + 19567 WT1 6736 TIP3 H2 HT 0.417 1.008 0 + 19568 WT1 6737 TIP3 OH2 OT -0.834 15.9994 0 + 19569 WT1 6737 TIP3 H1 HT 0.417 1.008 0 + 19570 WT1 6737 TIP3 H2 HT 0.417 1.008 0 + 19571 WT1 6738 TIP3 OH2 OT -0.834 15.9994 0 + 19572 WT1 6738 TIP3 H1 HT 0.417 1.008 0 + 19573 WT1 6738 TIP3 H2 HT 0.417 1.008 0 + 19574 WT1 6739 TIP3 OH2 OT -0.834 15.9994 0 + 19575 WT1 6739 TIP3 H1 HT 0.417 1.008 0 + 19576 WT1 6739 TIP3 H2 HT 0.417 1.008 0 + 19577 WT1 6740 TIP3 OH2 OT -0.834 15.9994 0 + 19578 WT1 6740 TIP3 H1 HT 0.417 1.008 0 + 19579 WT1 6740 TIP3 H2 HT 0.417 1.008 0 + 19580 WT1 6741 TIP3 OH2 OT -0.834 15.9994 0 + 19581 WT1 6741 TIP3 H1 HT 0.417 1.008 0 + 19582 WT1 6741 TIP3 H2 HT 0.417 1.008 0 + 19583 WT1 6742 TIP3 OH2 OT -0.834 15.9994 0 + 19584 WT1 6742 TIP3 H1 HT 0.417 1.008 0 + 19585 WT1 6742 TIP3 H2 HT 0.417 1.008 0 + 19586 WT1 6743 TIP3 OH2 OT -0.834 15.9994 0 + 19587 WT1 6743 TIP3 H1 HT 0.417 1.008 0 + 19588 WT1 6743 TIP3 H2 HT 0.417 1.008 0 + 19589 WT1 6744 TIP3 OH2 OT -0.834 15.9994 0 + 19590 WT1 6744 TIP3 H1 HT 0.417 1.008 0 + 19591 WT1 6744 TIP3 H2 HT 0.417 1.008 0 + 19592 WT1 6745 TIP3 OH2 OT -0.834 15.9994 0 + 19593 WT1 6745 TIP3 H1 HT 0.417 1.008 0 + 19594 WT1 6745 TIP3 H2 HT 0.417 1.008 0 + 19595 WT1 6746 TIP3 OH2 OT -0.834 15.9994 0 + 19596 WT1 6746 TIP3 H1 HT 0.417 1.008 0 + 19597 WT1 6746 TIP3 H2 HT 0.417 1.008 0 + 19598 WT1 6747 TIP3 OH2 OT -0.834 15.9994 0 + 19599 WT1 6747 TIP3 H1 HT 0.417 1.008 0 + 19600 WT1 6747 TIP3 H2 HT 0.417 1.008 0 + 19601 WT1 6748 TIP3 OH2 OT -0.834 15.9994 0 + 19602 WT1 6748 TIP3 H1 HT 0.417 1.008 0 + 19603 WT1 6748 TIP3 H2 HT 0.417 1.008 0 + 19604 WT1 6749 TIP3 OH2 OT -0.834 15.9994 0 + 19605 WT1 6749 TIP3 H1 HT 0.417 1.008 0 + 19606 WT1 6749 TIP3 H2 HT 0.417 1.008 0 + 19607 WT1 6751 TIP3 OH2 OT -0.834 15.9994 0 + 19608 WT1 6751 TIP3 H1 HT 0.417 1.008 0 + 19609 WT1 6751 TIP3 H2 HT 0.417 1.008 0 + 19610 WT1 6753 TIP3 OH2 OT -0.834 15.9994 0 + 19611 WT1 6753 TIP3 H1 HT 0.417 1.008 0 + 19612 WT1 6753 TIP3 H2 HT 0.417 1.008 0 + 19613 WT1 6754 TIP3 OH2 OT -0.834 15.9994 0 + 19614 WT1 6754 TIP3 H1 HT 0.417 1.008 0 + 19615 WT1 6754 TIP3 H2 HT 0.417 1.008 0 + 19616 WT1 6755 TIP3 OH2 OT -0.834 15.9994 0 + 19617 WT1 6755 TIP3 H1 HT 0.417 1.008 0 + 19618 WT1 6755 TIP3 H2 HT 0.417 1.008 0 + 19619 WT1 6756 TIP3 OH2 OT -0.834 15.9994 0 + 19620 WT1 6756 TIP3 H1 HT 0.417 1.008 0 + 19621 WT1 6756 TIP3 H2 HT 0.417 1.008 0 + 19622 WT1 6757 TIP3 OH2 OT -0.834 15.9994 0 + 19623 WT1 6757 TIP3 H1 HT 0.417 1.008 0 + 19624 WT1 6757 TIP3 H2 HT 0.417 1.008 0 + 19625 WT1 6758 TIP3 OH2 OT -0.834 15.9994 0 + 19626 WT1 6758 TIP3 H1 HT 0.417 1.008 0 + 19627 WT1 6758 TIP3 H2 HT 0.417 1.008 0 + 19628 WT1 6759 TIP3 OH2 OT -0.834 15.9994 0 + 19629 WT1 6759 TIP3 H1 HT 0.417 1.008 0 + 19630 WT1 6759 TIP3 H2 HT 0.417 1.008 0 + 19631 WT1 6760 TIP3 OH2 OT -0.834 15.9994 0 + 19632 WT1 6760 TIP3 H1 HT 0.417 1.008 0 + 19633 WT1 6760 TIP3 H2 HT 0.417 1.008 0 + 19634 WT1 6761 TIP3 OH2 OT -0.834 15.9994 0 + 19635 WT1 6761 TIP3 H1 HT 0.417 1.008 0 + 19636 WT1 6761 TIP3 H2 HT 0.417 1.008 0 + 19637 WT1 6762 TIP3 OH2 OT -0.834 15.9994 0 + 19638 WT1 6762 TIP3 H1 HT 0.417 1.008 0 + 19639 WT1 6762 TIP3 H2 HT 0.417 1.008 0 + 19640 WT1 6763 TIP3 OH2 OT -0.834 15.9994 0 + 19641 WT1 6763 TIP3 H1 HT 0.417 1.008 0 + 19642 WT1 6763 TIP3 H2 HT 0.417 1.008 0 + 19643 WT1 6764 TIP3 OH2 OT -0.834 15.9994 0 + 19644 WT1 6764 TIP3 H1 HT 0.417 1.008 0 + 19645 WT1 6764 TIP3 H2 HT 0.417 1.008 0 + 19646 WT1 6765 TIP3 OH2 OT -0.834 15.9994 0 + 19647 WT1 6765 TIP3 H1 HT 0.417 1.008 0 + 19648 WT1 6765 TIP3 H2 HT 0.417 1.008 0 + 19649 WT1 6766 TIP3 OH2 OT -0.834 15.9994 0 + 19650 WT1 6766 TIP3 H1 HT 0.417 1.008 0 + 19651 WT1 6766 TIP3 H2 HT 0.417 1.008 0 + 19652 WT1 6767 TIP3 OH2 OT -0.834 15.9994 0 + 19653 WT1 6767 TIP3 H1 HT 0.417 1.008 0 + 19654 WT1 6767 TIP3 H2 HT 0.417 1.008 0 + 19655 WT1 6768 TIP3 OH2 OT -0.834 15.9994 0 + 19656 WT1 6768 TIP3 H1 HT 0.417 1.008 0 + 19657 WT1 6768 TIP3 H2 HT 0.417 1.008 0 + 19658 WT1 6769 TIP3 OH2 OT -0.834 15.9994 0 + 19659 WT1 6769 TIP3 H1 HT 0.417 1.008 0 + 19660 WT1 6769 TIP3 H2 HT 0.417 1.008 0 + 19661 WT1 6770 TIP3 OH2 OT -0.834 15.9994 0 + 19662 WT1 6770 TIP3 H1 HT 0.417 1.008 0 + 19663 WT1 6770 TIP3 H2 HT 0.417 1.008 0 + 19664 WT1 6771 TIP3 OH2 OT -0.834 15.9994 0 + 19665 WT1 6771 TIP3 H1 HT 0.417 1.008 0 + 19666 WT1 6771 TIP3 H2 HT 0.417 1.008 0 + 19667 WT1 6772 TIP3 OH2 OT -0.834 15.9994 0 + 19668 WT1 6772 TIP3 H1 HT 0.417 1.008 0 + 19669 WT1 6772 TIP3 H2 HT 0.417 1.008 0 + 19670 WT1 6773 TIP3 OH2 OT -0.834 15.9994 0 + 19671 WT1 6773 TIP3 H1 HT 0.417 1.008 0 + 19672 WT1 6773 TIP3 H2 HT 0.417 1.008 0 + 19673 WT1 6774 TIP3 OH2 OT -0.834 15.9994 0 + 19674 WT1 6774 TIP3 H1 HT 0.417 1.008 0 + 19675 WT1 6774 TIP3 H2 HT 0.417 1.008 0 + 19676 WT1 6775 TIP3 OH2 OT -0.834 15.9994 0 + 19677 WT1 6775 TIP3 H1 HT 0.417 1.008 0 + 19678 WT1 6775 TIP3 H2 HT 0.417 1.008 0 + 19679 WT1 6776 TIP3 OH2 OT -0.834 15.9994 0 + 19680 WT1 6776 TIP3 H1 HT 0.417 1.008 0 + 19681 WT1 6776 TIP3 H2 HT 0.417 1.008 0 + 19682 WT1 6777 TIP3 OH2 OT -0.834 15.9994 0 + 19683 WT1 6777 TIP3 H1 HT 0.417 1.008 0 + 19684 WT1 6777 TIP3 H2 HT 0.417 1.008 0 + 19685 WT1 6778 TIP3 OH2 OT -0.834 15.9994 0 + 19686 WT1 6778 TIP3 H1 HT 0.417 1.008 0 + 19687 WT1 6778 TIP3 H2 HT 0.417 1.008 0 + 19688 WT1 6779 TIP3 OH2 OT -0.834 15.9994 0 + 19689 WT1 6779 TIP3 H1 HT 0.417 1.008 0 + 19690 WT1 6779 TIP3 H2 HT 0.417 1.008 0 + 19691 WT1 6780 TIP3 OH2 OT -0.834 15.9994 0 + 19692 WT1 6780 TIP3 H1 HT 0.417 1.008 0 + 19693 WT1 6780 TIP3 H2 HT 0.417 1.008 0 + 19694 WT1 6781 TIP3 OH2 OT -0.834 15.9994 0 + 19695 WT1 6781 TIP3 H1 HT 0.417 1.008 0 + 19696 WT1 6781 TIP3 H2 HT 0.417 1.008 0 + 19697 WT1 6782 TIP3 OH2 OT -0.834 15.9994 0 + 19698 WT1 6782 TIP3 H1 HT 0.417 1.008 0 + 19699 WT1 6782 TIP3 H2 HT 0.417 1.008 0 + 19700 WT1 6783 TIP3 OH2 OT -0.834 15.9994 0 + 19701 WT1 6783 TIP3 H1 HT 0.417 1.008 0 + 19702 WT1 6783 TIP3 H2 HT 0.417 1.008 0 + 19703 WT1 6784 TIP3 OH2 OT -0.834 15.9994 0 + 19704 WT1 6784 TIP3 H1 HT 0.417 1.008 0 + 19705 WT1 6784 TIP3 H2 HT 0.417 1.008 0 + 19706 WT1 6785 TIP3 OH2 OT -0.834 15.9994 0 + 19707 WT1 6785 TIP3 H1 HT 0.417 1.008 0 + 19708 WT1 6785 TIP3 H2 HT 0.417 1.008 0 + 19709 WT1 6786 TIP3 OH2 OT -0.834 15.9994 0 + 19710 WT1 6786 TIP3 H1 HT 0.417 1.008 0 + 19711 WT1 6786 TIP3 H2 HT 0.417 1.008 0 + 19712 WT1 6787 TIP3 OH2 OT -0.834 15.9994 0 + 19713 WT1 6787 TIP3 H1 HT 0.417 1.008 0 + 19714 WT1 6787 TIP3 H2 HT 0.417 1.008 0 + 19715 WT1 6788 TIP3 OH2 OT -0.834 15.9994 0 + 19716 WT1 6788 TIP3 H1 HT 0.417 1.008 0 + 19717 WT1 6788 TIP3 H2 HT 0.417 1.008 0 + 19718 WT1 6790 TIP3 OH2 OT -0.834 15.9994 0 + 19719 WT1 6790 TIP3 H1 HT 0.417 1.008 0 + 19720 WT1 6790 TIP3 H2 HT 0.417 1.008 0 + 19721 WT1 6791 TIP3 OH2 OT -0.834 15.9994 0 + 19722 WT1 6791 TIP3 H1 HT 0.417 1.008 0 + 19723 WT1 6791 TIP3 H2 HT 0.417 1.008 0 + 19724 WT1 6792 TIP3 OH2 OT -0.834 15.9994 0 + 19725 WT1 6792 TIP3 H1 HT 0.417 1.008 0 + 19726 WT1 6792 TIP3 H2 HT 0.417 1.008 0 + 19727 WT1 6793 TIP3 OH2 OT -0.834 15.9994 0 + 19728 WT1 6793 TIP3 H1 HT 0.417 1.008 0 + 19729 WT1 6793 TIP3 H2 HT 0.417 1.008 0 + 19730 WT1 6794 TIP3 OH2 OT -0.834 15.9994 0 + 19731 WT1 6794 TIP3 H1 HT 0.417 1.008 0 + 19732 WT1 6794 TIP3 H2 HT 0.417 1.008 0 + 19733 WT1 6796 TIP3 OH2 OT -0.834 15.9994 0 + 19734 WT1 6796 TIP3 H1 HT 0.417 1.008 0 + 19735 WT1 6796 TIP3 H2 HT 0.417 1.008 0 + 19736 WT1 6798 TIP3 OH2 OT -0.834 15.9994 0 + 19737 WT1 6798 TIP3 H1 HT 0.417 1.008 0 + 19738 WT1 6798 TIP3 H2 HT 0.417 1.008 0 + 19739 WT1 6799 TIP3 OH2 OT -0.834 15.9994 0 + 19740 WT1 6799 TIP3 H1 HT 0.417 1.008 0 + 19741 WT1 6799 TIP3 H2 HT 0.417 1.008 0 + 19742 WT1 6800 TIP3 OH2 OT -0.834 15.9994 0 + 19743 WT1 6800 TIP3 H1 HT 0.417 1.008 0 + 19744 WT1 6800 TIP3 H2 HT 0.417 1.008 0 + 19745 WT1 6801 TIP3 OH2 OT -0.834 15.9994 0 + 19746 WT1 6801 TIP3 H1 HT 0.417 1.008 0 + 19747 WT1 6801 TIP3 H2 HT 0.417 1.008 0 + 19748 WT1 6802 TIP3 OH2 OT -0.834 15.9994 0 + 19749 WT1 6802 TIP3 H1 HT 0.417 1.008 0 + 19750 WT1 6802 TIP3 H2 HT 0.417 1.008 0 + 19751 WT1 6803 TIP3 OH2 OT -0.834 15.9994 0 + 19752 WT1 6803 TIP3 H1 HT 0.417 1.008 0 + 19753 WT1 6803 TIP3 H2 HT 0.417 1.008 0 + 19754 WT1 6804 TIP3 OH2 OT -0.834 15.9994 0 + 19755 WT1 6804 TIP3 H1 HT 0.417 1.008 0 + 19756 WT1 6804 TIP3 H2 HT 0.417 1.008 0 + 19757 WT1 6805 TIP3 OH2 OT -0.834 15.9994 0 + 19758 WT1 6805 TIP3 H1 HT 0.417 1.008 0 + 19759 WT1 6805 TIP3 H2 HT 0.417 1.008 0 + 19760 WT1 6806 TIP3 OH2 OT -0.834 15.9994 0 + 19761 WT1 6806 TIP3 H1 HT 0.417 1.008 0 + 19762 WT1 6806 TIP3 H2 HT 0.417 1.008 0 + 19763 WT1 6807 TIP3 OH2 OT -0.834 15.9994 0 + 19764 WT1 6807 TIP3 H1 HT 0.417 1.008 0 + 19765 WT1 6807 TIP3 H2 HT 0.417 1.008 0 + 19766 WT1 6809 TIP3 OH2 OT -0.834 15.9994 0 + 19767 WT1 6809 TIP3 H1 HT 0.417 1.008 0 + 19768 WT1 6809 TIP3 H2 HT 0.417 1.008 0 + 19769 WT1 6810 TIP3 OH2 OT -0.834 15.9994 0 + 19770 WT1 6810 TIP3 H1 HT 0.417 1.008 0 + 19771 WT1 6810 TIP3 H2 HT 0.417 1.008 0 + 19772 WT1 6811 TIP3 OH2 OT -0.834 15.9994 0 + 19773 WT1 6811 TIP3 H1 HT 0.417 1.008 0 + 19774 WT1 6811 TIP3 H2 HT 0.417 1.008 0 + 19775 WT1 6812 TIP3 OH2 OT -0.834 15.9994 0 + 19776 WT1 6812 TIP3 H1 HT 0.417 1.008 0 + 19777 WT1 6812 TIP3 H2 HT 0.417 1.008 0 + 19778 WT1 6813 TIP3 OH2 OT -0.834 15.9994 0 + 19779 WT1 6813 TIP3 H1 HT 0.417 1.008 0 + 19780 WT1 6813 TIP3 H2 HT 0.417 1.008 0 + 19781 WT1 6814 TIP3 OH2 OT -0.834 15.9994 0 + 19782 WT1 6814 TIP3 H1 HT 0.417 1.008 0 + 19783 WT1 6814 TIP3 H2 HT 0.417 1.008 0 + 19784 WT1 6815 TIP3 OH2 OT -0.834 15.9994 0 + 19785 WT1 6815 TIP3 H1 HT 0.417 1.008 0 + 19786 WT1 6815 TIP3 H2 HT 0.417 1.008 0 + 19787 WT1 6817 TIP3 OH2 OT -0.834 15.9994 0 + 19788 WT1 6817 TIP3 H1 HT 0.417 1.008 0 + 19789 WT1 6817 TIP3 H2 HT 0.417 1.008 0 + 19790 WT1 6818 TIP3 OH2 OT -0.834 15.9994 0 + 19791 WT1 6818 TIP3 H1 HT 0.417 1.008 0 + 19792 WT1 6818 TIP3 H2 HT 0.417 1.008 0 + 19793 WT1 6819 TIP3 OH2 OT -0.834 15.9994 0 + 19794 WT1 6819 TIP3 H1 HT 0.417 1.008 0 + 19795 WT1 6819 TIP3 H2 HT 0.417 1.008 0 + 19796 WT1 6820 TIP3 OH2 OT -0.834 15.9994 0 + 19797 WT1 6820 TIP3 H1 HT 0.417 1.008 0 + 19798 WT1 6820 TIP3 H2 HT 0.417 1.008 0 + 19799 WT1 6821 TIP3 OH2 OT -0.834 15.9994 0 + 19800 WT1 6821 TIP3 H1 HT 0.417 1.008 0 + 19801 WT1 6821 TIP3 H2 HT 0.417 1.008 0 + 19802 WT1 6822 TIP3 OH2 OT -0.834 15.9994 0 + 19803 WT1 6822 TIP3 H1 HT 0.417 1.008 0 + 19804 WT1 6822 TIP3 H2 HT 0.417 1.008 0 + 19805 WT1 6823 TIP3 OH2 OT -0.834 15.9994 0 + 19806 WT1 6823 TIP3 H1 HT 0.417 1.008 0 + 19807 WT1 6823 TIP3 H2 HT 0.417 1.008 0 + 19808 WT1 6824 TIP3 OH2 OT -0.834 15.9994 0 + 19809 WT1 6824 TIP3 H1 HT 0.417 1.008 0 + 19810 WT1 6824 TIP3 H2 HT 0.417 1.008 0 + 19811 WT1 6825 TIP3 OH2 OT -0.834 15.9994 0 + 19812 WT1 6825 TIP3 H1 HT 0.417 1.008 0 + 19813 WT1 6825 TIP3 H2 HT 0.417 1.008 0 + 19814 WT1 6826 TIP3 OH2 OT -0.834 15.9994 0 + 19815 WT1 6826 TIP3 H1 HT 0.417 1.008 0 + 19816 WT1 6826 TIP3 H2 HT 0.417 1.008 0 + 19817 WT1 6827 TIP3 OH2 OT -0.834 15.9994 0 + 19818 WT1 6827 TIP3 H1 HT 0.417 1.008 0 + 19819 WT1 6827 TIP3 H2 HT 0.417 1.008 0 + 19820 WT1 6828 TIP3 OH2 OT -0.834 15.9994 0 + 19821 WT1 6828 TIP3 H1 HT 0.417 1.008 0 + 19822 WT1 6828 TIP3 H2 HT 0.417 1.008 0 + 19823 WT1 6831 TIP3 OH2 OT -0.834 15.9994 0 + 19824 WT1 6831 TIP3 H1 HT 0.417 1.008 0 + 19825 WT1 6831 TIP3 H2 HT 0.417 1.008 0 + 19826 WT1 6833 TIP3 OH2 OT -0.834 15.9994 0 + 19827 WT1 6833 TIP3 H1 HT 0.417 1.008 0 + 19828 WT1 6833 TIP3 H2 HT 0.417 1.008 0 + 19829 WT1 6834 TIP3 OH2 OT -0.834 15.9994 0 + 19830 WT1 6834 TIP3 H1 HT 0.417 1.008 0 + 19831 WT1 6834 TIP3 H2 HT 0.417 1.008 0 + 19832 WT1 6836 TIP3 OH2 OT -0.834 15.9994 0 + 19833 WT1 6836 TIP3 H1 HT 0.417 1.008 0 + 19834 WT1 6836 TIP3 H2 HT 0.417 1.008 0 + 19835 WT1 6837 TIP3 OH2 OT -0.834 15.9994 0 + 19836 WT1 6837 TIP3 H1 HT 0.417 1.008 0 + 19837 WT1 6837 TIP3 H2 HT 0.417 1.008 0 + 19838 WT1 6839 TIP3 OH2 OT -0.834 15.9994 0 + 19839 WT1 6839 TIP3 H1 HT 0.417 1.008 0 + 19840 WT1 6839 TIP3 H2 HT 0.417 1.008 0 + 19841 WT1 6840 TIP3 OH2 OT -0.834 15.9994 0 + 19842 WT1 6840 TIP3 H1 HT 0.417 1.008 0 + 19843 WT1 6840 TIP3 H2 HT 0.417 1.008 0 + 19844 WT1 6841 TIP3 OH2 OT -0.834 15.9994 0 + 19845 WT1 6841 TIP3 H1 HT 0.417 1.008 0 + 19846 WT1 6841 TIP3 H2 HT 0.417 1.008 0 + 19847 WT1 6842 TIP3 OH2 OT -0.834 15.9994 0 + 19848 WT1 6842 TIP3 H1 HT 0.417 1.008 0 + 19849 WT1 6842 TIP3 H2 HT 0.417 1.008 0 + 19850 WT1 6843 TIP3 OH2 OT -0.834 15.9994 0 + 19851 WT1 6843 TIP3 H1 HT 0.417 1.008 0 + 19852 WT1 6843 TIP3 H2 HT 0.417 1.008 0 + 19853 WT1 6844 TIP3 OH2 OT -0.834 15.9994 0 + 19854 WT1 6844 TIP3 H1 HT 0.417 1.008 0 + 19855 WT1 6844 TIP3 H2 HT 0.417 1.008 0 + 19856 WT1 6845 TIP3 OH2 OT -0.834 15.9994 0 + 19857 WT1 6845 TIP3 H1 HT 0.417 1.008 0 + 19858 WT1 6845 TIP3 H2 HT 0.417 1.008 0 + 19859 WT1 6846 TIP3 OH2 OT -0.834 15.9994 0 + 19860 WT1 6846 TIP3 H1 HT 0.417 1.008 0 + 19861 WT1 6846 TIP3 H2 HT 0.417 1.008 0 + 19862 WT1 6847 TIP3 OH2 OT -0.834 15.9994 0 + 19863 WT1 6847 TIP3 H1 HT 0.417 1.008 0 + 19864 WT1 6847 TIP3 H2 HT 0.417 1.008 0 + 19865 WT1 6848 TIP3 OH2 OT -0.834 15.9994 0 + 19866 WT1 6848 TIP3 H1 HT 0.417 1.008 0 + 19867 WT1 6848 TIP3 H2 HT 0.417 1.008 0 + 19868 WT1 6849 TIP3 OH2 OT -0.834 15.9994 0 + 19869 WT1 6849 TIP3 H1 HT 0.417 1.008 0 + 19870 WT1 6849 TIP3 H2 HT 0.417 1.008 0 + 19871 WT1 6850 TIP3 OH2 OT -0.834 15.9994 0 + 19872 WT1 6850 TIP3 H1 HT 0.417 1.008 0 + 19873 WT1 6850 TIP3 H2 HT 0.417 1.008 0 + 19874 WT1 6851 TIP3 OH2 OT -0.834 15.9994 0 + 19875 WT1 6851 TIP3 H1 HT 0.417 1.008 0 + 19876 WT1 6851 TIP3 H2 HT 0.417 1.008 0 + 19877 WT1 6852 TIP3 OH2 OT -0.834 15.9994 0 + 19878 WT1 6852 TIP3 H1 HT 0.417 1.008 0 + 19879 WT1 6852 TIP3 H2 HT 0.417 1.008 0 + 19880 WT1 6853 TIP3 OH2 OT -0.834 15.9994 0 + 19881 WT1 6853 TIP3 H1 HT 0.417 1.008 0 + 19882 WT1 6853 TIP3 H2 HT 0.417 1.008 0 + 19883 WT1 6854 TIP3 OH2 OT -0.834 15.9994 0 + 19884 WT1 6854 TIP3 H1 HT 0.417 1.008 0 + 19885 WT1 6854 TIP3 H2 HT 0.417 1.008 0 + 19886 WT1 6855 TIP3 OH2 OT -0.834 15.9994 0 + 19887 WT1 6855 TIP3 H1 HT 0.417 1.008 0 + 19888 WT1 6855 TIP3 H2 HT 0.417 1.008 0 + 19889 WT1 6856 TIP3 OH2 OT -0.834 15.9994 0 + 19890 WT1 6856 TIP3 H1 HT 0.417 1.008 0 + 19891 WT1 6856 TIP3 H2 HT 0.417 1.008 0 + 19892 WT1 6857 TIP3 OH2 OT -0.834 15.9994 0 + 19893 WT1 6857 TIP3 H1 HT 0.417 1.008 0 + 19894 WT1 6857 TIP3 H2 HT 0.417 1.008 0 + 19895 WT1 6858 TIP3 OH2 OT -0.834 15.9994 0 + 19896 WT1 6858 TIP3 H1 HT 0.417 1.008 0 + 19897 WT1 6858 TIP3 H2 HT 0.417 1.008 0 + 19898 WT1 6860 TIP3 OH2 OT -0.834 15.9994 0 + 19899 WT1 6860 TIP3 H1 HT 0.417 1.008 0 + 19900 WT1 6860 TIP3 H2 HT 0.417 1.008 0 + 19901 WT1 6861 TIP3 OH2 OT -0.834 15.9994 0 + 19902 WT1 6861 TIP3 H1 HT 0.417 1.008 0 + 19903 WT1 6861 TIP3 H2 HT 0.417 1.008 0 + 19904 WT1 6862 TIP3 OH2 OT -0.834 15.9994 0 + 19905 WT1 6862 TIP3 H1 HT 0.417 1.008 0 + 19906 WT1 6862 TIP3 H2 HT 0.417 1.008 0 + 19907 WT1 6863 TIP3 OH2 OT -0.834 15.9994 0 + 19908 WT1 6863 TIP3 H1 HT 0.417 1.008 0 + 19909 WT1 6863 TIP3 H2 HT 0.417 1.008 0 + 19910 WT1 6864 TIP3 OH2 OT -0.834 15.9994 0 + 19911 WT1 6864 TIP3 H1 HT 0.417 1.008 0 + 19912 WT1 6864 TIP3 H2 HT 0.417 1.008 0 + 19913 WT1 6865 TIP3 OH2 OT -0.834 15.9994 0 + 19914 WT1 6865 TIP3 H1 HT 0.417 1.008 0 + 19915 WT1 6865 TIP3 H2 HT 0.417 1.008 0 + 19916 WT1 6866 TIP3 OH2 OT -0.834 15.9994 0 + 19917 WT1 6866 TIP3 H1 HT 0.417 1.008 0 + 19918 WT1 6866 TIP3 H2 HT 0.417 1.008 0 + 19919 WT1 6867 TIP3 OH2 OT -0.834 15.9994 0 + 19920 WT1 6867 TIP3 H1 HT 0.417 1.008 0 + 19921 WT1 6867 TIP3 H2 HT 0.417 1.008 0 + 19922 WT1 6868 TIP3 OH2 OT -0.834 15.9994 0 + 19923 WT1 6868 TIP3 H1 HT 0.417 1.008 0 + 19924 WT1 6868 TIP3 H2 HT 0.417 1.008 0 + 19925 WT1 6869 TIP3 OH2 OT -0.834 15.9994 0 + 19926 WT1 6869 TIP3 H1 HT 0.417 1.008 0 + 19927 WT1 6869 TIP3 H2 HT 0.417 1.008 0 + 19928 WT1 6870 TIP3 OH2 OT -0.834 15.9994 0 + 19929 WT1 6870 TIP3 H1 HT 0.417 1.008 0 + 19930 WT1 6870 TIP3 H2 HT 0.417 1.008 0 + 19931 WT1 6871 TIP3 OH2 OT -0.834 15.9994 0 + 19932 WT1 6871 TIP3 H1 HT 0.417 1.008 0 + 19933 WT1 6871 TIP3 H2 HT 0.417 1.008 0 + 19934 WT1 6872 TIP3 OH2 OT -0.834 15.9994 0 + 19935 WT1 6872 TIP3 H1 HT 0.417 1.008 0 + 19936 WT1 6872 TIP3 H2 HT 0.417 1.008 0 + 19937 WT1 6873 TIP3 OH2 OT -0.834 15.9994 0 + 19938 WT1 6873 TIP3 H1 HT 0.417 1.008 0 + 19939 WT1 6873 TIP3 H2 HT 0.417 1.008 0 + 19940 WT1 6874 TIP3 OH2 OT -0.834 15.9994 0 + 19941 WT1 6874 TIP3 H1 HT 0.417 1.008 0 + 19942 WT1 6874 TIP3 H2 HT 0.417 1.008 0 + 19943 WT1 6875 TIP3 OH2 OT -0.834 15.9994 0 + 19944 WT1 6875 TIP3 H1 HT 0.417 1.008 0 + 19945 WT1 6875 TIP3 H2 HT 0.417 1.008 0 + 19946 WT1 6876 TIP3 OH2 OT -0.834 15.9994 0 + 19947 WT1 6876 TIP3 H1 HT 0.417 1.008 0 + 19948 WT1 6876 TIP3 H2 HT 0.417 1.008 0 + 19949 WT1 6878 TIP3 OH2 OT -0.834 15.9994 0 + 19950 WT1 6878 TIP3 H1 HT 0.417 1.008 0 + 19951 WT1 6878 TIP3 H2 HT 0.417 1.008 0 + 19952 WT1 6879 TIP3 OH2 OT -0.834 15.9994 0 + 19953 WT1 6879 TIP3 H1 HT 0.417 1.008 0 + 19954 WT1 6879 TIP3 H2 HT 0.417 1.008 0 + 19955 WT1 6880 TIP3 OH2 OT -0.834 15.9994 0 + 19956 WT1 6880 TIP3 H1 HT 0.417 1.008 0 + 19957 WT1 6880 TIP3 H2 HT 0.417 1.008 0 + 19958 WT1 6881 TIP3 OH2 OT -0.834 15.9994 0 + 19959 WT1 6881 TIP3 H1 HT 0.417 1.008 0 + 19960 WT1 6881 TIP3 H2 HT 0.417 1.008 0 + 19961 WT1 6883 TIP3 OH2 OT -0.834 15.9994 0 + 19962 WT1 6883 TIP3 H1 HT 0.417 1.008 0 + 19963 WT1 6883 TIP3 H2 HT 0.417 1.008 0 + 19964 WT1 6884 TIP3 OH2 OT -0.834 15.9994 0 + 19965 WT1 6884 TIP3 H1 HT 0.417 1.008 0 + 19966 WT1 6884 TIP3 H2 HT 0.417 1.008 0 + 19967 WT1 6885 TIP3 OH2 OT -0.834 15.9994 0 + 19968 WT1 6885 TIP3 H1 HT 0.417 1.008 0 + 19969 WT1 6885 TIP3 H2 HT 0.417 1.008 0 + 19970 WT1 6886 TIP3 OH2 OT -0.834 15.9994 0 + 19971 WT1 6886 TIP3 H1 HT 0.417 1.008 0 + 19972 WT1 6886 TIP3 H2 HT 0.417 1.008 0 + 19973 WT1 6887 TIP3 OH2 OT -0.834 15.9994 0 + 19974 WT1 6887 TIP3 H1 HT 0.417 1.008 0 + 19975 WT1 6887 TIP3 H2 HT 0.417 1.008 0 + 19976 WT1 6888 TIP3 OH2 OT -0.834 15.9994 0 + 19977 WT1 6888 TIP3 H1 HT 0.417 1.008 0 + 19978 WT1 6888 TIP3 H2 HT 0.417 1.008 0 + 19979 WT1 6889 TIP3 OH2 OT -0.834 15.9994 0 + 19980 WT1 6889 TIP3 H1 HT 0.417 1.008 0 + 19981 WT1 6889 TIP3 H2 HT 0.417 1.008 0 + 19982 WT1 6890 TIP3 OH2 OT -0.834 15.9994 0 + 19983 WT1 6890 TIP3 H1 HT 0.417 1.008 0 + 19984 WT1 6890 TIP3 H2 HT 0.417 1.008 0 + 19985 WT1 6891 TIP3 OH2 OT -0.834 15.9994 0 + 19986 WT1 6891 TIP3 H1 HT 0.417 1.008 0 + 19987 WT1 6891 TIP3 H2 HT 0.417 1.008 0 + 19988 WT1 6892 TIP3 OH2 OT -0.834 15.9994 0 + 19989 WT1 6892 TIP3 H1 HT 0.417 1.008 0 + 19990 WT1 6892 TIP3 H2 HT 0.417 1.008 0 + 19991 WT1 6893 TIP3 OH2 OT -0.834 15.9994 0 + 19992 WT1 6893 TIP3 H1 HT 0.417 1.008 0 + 19993 WT1 6893 TIP3 H2 HT 0.417 1.008 0 + 19994 WT1 6895 TIP3 OH2 OT -0.834 15.9994 0 + 19995 WT1 6895 TIP3 H1 HT 0.417 1.008 0 + 19996 WT1 6895 TIP3 H2 HT 0.417 1.008 0 + 19997 WT1 6896 TIP3 OH2 OT -0.834 15.9994 0 + 19998 WT1 6896 TIP3 H1 HT 0.417 1.008 0 + 19999 WT1 6896 TIP3 H2 HT 0.417 1.008 0 + 20000 WT1 6898 TIP3 OH2 OT -0.834 15.9994 0 + 20001 WT1 6898 TIP3 H1 HT 0.417 1.008 0 + 20002 WT1 6898 TIP3 H2 HT 0.417 1.008 0 + 20003 WT1 6899 TIP3 OH2 OT -0.834 15.9994 0 + 20004 WT1 6899 TIP3 H1 HT 0.417 1.008 0 + 20005 WT1 6899 TIP3 H2 HT 0.417 1.008 0 + 20006 WT1 6900 TIP3 OH2 OT -0.834 15.9994 0 + 20007 WT1 6900 TIP3 H1 HT 0.417 1.008 0 + 20008 WT1 6900 TIP3 H2 HT 0.417 1.008 0 + 20009 WT1 6903 TIP3 OH2 OT -0.834 15.9994 0 + 20010 WT1 6903 TIP3 H1 HT 0.417 1.008 0 + 20011 WT1 6903 TIP3 H2 HT 0.417 1.008 0 + 20012 WT1 6904 TIP3 OH2 OT -0.834 15.9994 0 + 20013 WT1 6904 TIP3 H1 HT 0.417 1.008 0 + 20014 WT1 6904 TIP3 H2 HT 0.417 1.008 0 + 20015 WT1 6905 TIP3 OH2 OT -0.834 15.9994 0 + 20016 WT1 6905 TIP3 H1 HT 0.417 1.008 0 + 20017 WT1 6905 TIP3 H2 HT 0.417 1.008 0 + 20018 WT1 6906 TIP3 OH2 OT -0.834 15.9994 0 + 20019 WT1 6906 TIP3 H1 HT 0.417 1.008 0 + 20020 WT1 6906 TIP3 H2 HT 0.417 1.008 0 + 20021 WT1 6907 TIP3 OH2 OT -0.834 15.9994 0 + 20022 WT1 6907 TIP3 H1 HT 0.417 1.008 0 + 20023 WT1 6907 TIP3 H2 HT 0.417 1.008 0 + 20024 WT1 6908 TIP3 OH2 OT -0.834 15.9994 0 + 20025 WT1 6908 TIP3 H1 HT 0.417 1.008 0 + 20026 WT1 6908 TIP3 H2 HT 0.417 1.008 0 + 20027 WT1 6909 TIP3 OH2 OT -0.834 15.9994 0 + 20028 WT1 6909 TIP3 H1 HT 0.417 1.008 0 + 20029 WT1 6909 TIP3 H2 HT 0.417 1.008 0 + 20030 WT1 6910 TIP3 OH2 OT -0.834 15.9994 0 + 20031 WT1 6910 TIP3 H1 HT 0.417 1.008 0 + 20032 WT1 6910 TIP3 H2 HT 0.417 1.008 0 + 20033 WT1 6911 TIP3 OH2 OT -0.834 15.9994 0 + 20034 WT1 6911 TIP3 H1 HT 0.417 1.008 0 + 20035 WT1 6911 TIP3 H2 HT 0.417 1.008 0 + 20036 WT1 6912 TIP3 OH2 OT -0.834 15.9994 0 + 20037 WT1 6912 TIP3 H1 HT 0.417 1.008 0 + 20038 WT1 6912 TIP3 H2 HT 0.417 1.008 0 + 20039 WT1 6913 TIP3 OH2 OT -0.834 15.9994 0 + 20040 WT1 6913 TIP3 H1 HT 0.417 1.008 0 + 20041 WT1 6913 TIP3 H2 HT 0.417 1.008 0 + 20042 WT1 6914 TIP3 OH2 OT -0.834 15.9994 0 + 20043 WT1 6914 TIP3 H1 HT 0.417 1.008 0 + 20044 WT1 6914 TIP3 H2 HT 0.417 1.008 0 + 20045 WT1 6915 TIP3 OH2 OT -0.834 15.9994 0 + 20046 WT1 6915 TIP3 H1 HT 0.417 1.008 0 + 20047 WT1 6915 TIP3 H2 HT 0.417 1.008 0 + 20048 WT1 6916 TIP3 OH2 OT -0.834 15.9994 0 + 20049 WT1 6916 TIP3 H1 HT 0.417 1.008 0 + 20050 WT1 6916 TIP3 H2 HT 0.417 1.008 0 + 20051 WT1 6919 TIP3 OH2 OT -0.834 15.9994 0 + 20052 WT1 6919 TIP3 H1 HT 0.417 1.008 0 + 20053 WT1 6919 TIP3 H2 HT 0.417 1.008 0 + 20054 WT1 6922 TIP3 OH2 OT -0.834 15.9994 0 + 20055 WT1 6922 TIP3 H1 HT 0.417 1.008 0 + 20056 WT1 6922 TIP3 H2 HT 0.417 1.008 0 + 20057 WT1 6923 TIP3 OH2 OT -0.834 15.9994 0 + 20058 WT1 6923 TIP3 H1 HT 0.417 1.008 0 + 20059 WT1 6923 TIP3 H2 HT 0.417 1.008 0 + 20060 WT1 6924 TIP3 OH2 OT -0.834 15.9994 0 + 20061 WT1 6924 TIP3 H1 HT 0.417 1.008 0 + 20062 WT1 6924 TIP3 H2 HT 0.417 1.008 0 + 20063 WT1 6925 TIP3 OH2 OT -0.834 15.9994 0 + 20064 WT1 6925 TIP3 H1 HT 0.417 1.008 0 + 20065 WT1 6925 TIP3 H2 HT 0.417 1.008 0 + 20066 WT1 6927 TIP3 OH2 OT -0.834 15.9994 0 + 20067 WT1 6927 TIP3 H1 HT 0.417 1.008 0 + 20068 WT1 6927 TIP3 H2 HT 0.417 1.008 0 + 20069 WT1 6928 TIP3 OH2 OT -0.834 15.9994 0 + 20070 WT1 6928 TIP3 H1 HT 0.417 1.008 0 + 20071 WT1 6928 TIP3 H2 HT 0.417 1.008 0 + 20072 WT1 6929 TIP3 OH2 OT -0.834 15.9994 0 + 20073 WT1 6929 TIP3 H1 HT 0.417 1.008 0 + 20074 WT1 6929 TIP3 H2 HT 0.417 1.008 0 + 20075 WT1 6930 TIP3 OH2 OT -0.834 15.9994 0 + 20076 WT1 6930 TIP3 H1 HT 0.417 1.008 0 + 20077 WT1 6930 TIP3 H2 HT 0.417 1.008 0 + 20078 WT1 6931 TIP3 OH2 OT -0.834 15.9994 0 + 20079 WT1 6931 TIP3 H1 HT 0.417 1.008 0 + 20080 WT1 6931 TIP3 H2 HT 0.417 1.008 0 + 20081 WT1 6932 TIP3 OH2 OT -0.834 15.9994 0 + 20082 WT1 6932 TIP3 H1 HT 0.417 1.008 0 + 20083 WT1 6932 TIP3 H2 HT 0.417 1.008 0 + 20084 WT1 6933 TIP3 OH2 OT -0.834 15.9994 0 + 20085 WT1 6933 TIP3 H1 HT 0.417 1.008 0 + 20086 WT1 6933 TIP3 H2 HT 0.417 1.008 0 + 20087 WT1 6934 TIP3 OH2 OT -0.834 15.9994 0 + 20088 WT1 6934 TIP3 H1 HT 0.417 1.008 0 + 20089 WT1 6934 TIP3 H2 HT 0.417 1.008 0 + 20090 WT1 6935 TIP3 OH2 OT -0.834 15.9994 0 + 20091 WT1 6935 TIP3 H1 HT 0.417 1.008 0 + 20092 WT1 6935 TIP3 H2 HT 0.417 1.008 0 + 20093 WT1 6936 TIP3 OH2 OT -0.834 15.9994 0 + 20094 WT1 6936 TIP3 H1 HT 0.417 1.008 0 + 20095 WT1 6936 TIP3 H2 HT 0.417 1.008 0 + 20096 WT1 6937 TIP3 OH2 OT -0.834 15.9994 0 + 20097 WT1 6937 TIP3 H1 HT 0.417 1.008 0 + 20098 WT1 6937 TIP3 H2 HT 0.417 1.008 0 + 20099 WT1 6938 TIP3 OH2 OT -0.834 15.9994 0 + 20100 WT1 6938 TIP3 H1 HT 0.417 1.008 0 + 20101 WT1 6938 TIP3 H2 HT 0.417 1.008 0 + 20102 WT1 6940 TIP3 OH2 OT -0.834 15.9994 0 + 20103 WT1 6940 TIP3 H1 HT 0.417 1.008 0 + 20104 WT1 6940 TIP3 H2 HT 0.417 1.008 0 + 20105 WT1 6941 TIP3 OH2 OT -0.834 15.9994 0 + 20106 WT1 6941 TIP3 H1 HT 0.417 1.008 0 + 20107 WT1 6941 TIP3 H2 HT 0.417 1.008 0 + 20108 WT1 6942 TIP3 OH2 OT -0.834 15.9994 0 + 20109 WT1 6942 TIP3 H1 HT 0.417 1.008 0 + 20110 WT1 6942 TIP3 H2 HT 0.417 1.008 0 + 20111 WT1 6943 TIP3 OH2 OT -0.834 15.9994 0 + 20112 WT1 6943 TIP3 H1 HT 0.417 1.008 0 + 20113 WT1 6943 TIP3 H2 HT 0.417 1.008 0 + 20114 WT1 6944 TIP3 OH2 OT -0.834 15.9994 0 + 20115 WT1 6944 TIP3 H1 HT 0.417 1.008 0 + 20116 WT1 6944 TIP3 H2 HT 0.417 1.008 0 + 20117 WT1 6945 TIP3 OH2 OT -0.834 15.9994 0 + 20118 WT1 6945 TIP3 H1 HT 0.417 1.008 0 + 20119 WT1 6945 TIP3 H2 HT 0.417 1.008 0 + 20120 WT1 6946 TIP3 OH2 OT -0.834 15.9994 0 + 20121 WT1 6946 TIP3 H1 HT 0.417 1.008 0 + 20122 WT1 6946 TIP3 H2 HT 0.417 1.008 0 + 20123 WT1 6947 TIP3 OH2 OT -0.834 15.9994 0 + 20124 WT1 6947 TIP3 H1 HT 0.417 1.008 0 + 20125 WT1 6947 TIP3 H2 HT 0.417 1.008 0 + 20126 WT1 6948 TIP3 OH2 OT -0.834 15.9994 0 + 20127 WT1 6948 TIP3 H1 HT 0.417 1.008 0 + 20128 WT1 6948 TIP3 H2 HT 0.417 1.008 0 + 20129 WT1 6949 TIP3 OH2 OT -0.834 15.9994 0 + 20130 WT1 6949 TIP3 H1 HT 0.417 1.008 0 + 20131 WT1 6949 TIP3 H2 HT 0.417 1.008 0 + 20132 WT1 6950 TIP3 OH2 OT -0.834 15.9994 0 + 20133 WT1 6950 TIP3 H1 HT 0.417 1.008 0 + 20134 WT1 6950 TIP3 H2 HT 0.417 1.008 0 + 20135 WT1 6951 TIP3 OH2 OT -0.834 15.9994 0 + 20136 WT1 6951 TIP3 H1 HT 0.417 1.008 0 + 20137 WT1 6951 TIP3 H2 HT 0.417 1.008 0 + 20138 WT1 6952 TIP3 OH2 OT -0.834 15.9994 0 + 20139 WT1 6952 TIP3 H1 HT 0.417 1.008 0 + 20140 WT1 6952 TIP3 H2 HT 0.417 1.008 0 + 20141 WT1 6953 TIP3 OH2 OT -0.834 15.9994 0 + 20142 WT1 6953 TIP3 H1 HT 0.417 1.008 0 + 20143 WT1 6953 TIP3 H2 HT 0.417 1.008 0 + 20144 WT1 6954 TIP3 OH2 OT -0.834 15.9994 0 + 20145 WT1 6954 TIP3 H1 HT 0.417 1.008 0 + 20146 WT1 6954 TIP3 H2 HT 0.417 1.008 0 + 20147 WT1 6955 TIP3 OH2 OT -0.834 15.9994 0 + 20148 WT1 6955 TIP3 H1 HT 0.417 1.008 0 + 20149 WT1 6955 TIP3 H2 HT 0.417 1.008 0 + 20150 WT1 6956 TIP3 OH2 OT -0.834 15.9994 0 + 20151 WT1 6956 TIP3 H1 HT 0.417 1.008 0 + 20152 WT1 6956 TIP3 H2 HT 0.417 1.008 0 + 20153 WT1 6957 TIP3 OH2 OT -0.834 15.9994 0 + 20154 WT1 6957 TIP3 H1 HT 0.417 1.008 0 + 20155 WT1 6957 TIP3 H2 HT 0.417 1.008 0 + 20156 WT1 6958 TIP3 OH2 OT -0.834 15.9994 0 + 20157 WT1 6958 TIP3 H1 HT 0.417 1.008 0 + 20158 WT1 6958 TIP3 H2 HT 0.417 1.008 0 + 20159 WT1 6959 TIP3 OH2 OT -0.834 15.9994 0 + 20160 WT1 6959 TIP3 H1 HT 0.417 1.008 0 + 20161 WT1 6959 TIP3 H2 HT 0.417 1.008 0 + 20162 WT1 6960 TIP3 OH2 OT -0.834 15.9994 0 + 20163 WT1 6960 TIP3 H1 HT 0.417 1.008 0 + 20164 WT1 6960 TIP3 H2 HT 0.417 1.008 0 + 20165 WT1 6961 TIP3 OH2 OT -0.834 15.9994 0 + 20166 WT1 6961 TIP3 H1 HT 0.417 1.008 0 + 20167 WT1 6961 TIP3 H2 HT 0.417 1.008 0 + 20168 WT1 6963 TIP3 OH2 OT -0.834 15.9994 0 + 20169 WT1 6963 TIP3 H1 HT 0.417 1.008 0 + 20170 WT1 6963 TIP3 H2 HT 0.417 1.008 0 + 20171 WT1 6964 TIP3 OH2 OT -0.834 15.9994 0 + 20172 WT1 6964 TIP3 H1 HT 0.417 1.008 0 + 20173 WT1 6964 TIP3 H2 HT 0.417 1.008 0 + 20174 WT1 6965 TIP3 OH2 OT -0.834 15.9994 0 + 20175 WT1 6965 TIP3 H1 HT 0.417 1.008 0 + 20176 WT1 6965 TIP3 H2 HT 0.417 1.008 0 + 20177 WT1 6966 TIP3 OH2 OT -0.834 15.9994 0 + 20178 WT1 6966 TIP3 H1 HT 0.417 1.008 0 + 20179 WT1 6966 TIP3 H2 HT 0.417 1.008 0 + 20180 WT1 6969 TIP3 OH2 OT -0.834 15.9994 0 + 20181 WT1 6969 TIP3 H1 HT 0.417 1.008 0 + 20182 WT1 6969 TIP3 H2 HT 0.417 1.008 0 + 20183 WT1 6970 TIP3 OH2 OT -0.834 15.9994 0 + 20184 WT1 6970 TIP3 H1 HT 0.417 1.008 0 + 20185 WT1 6970 TIP3 H2 HT 0.417 1.008 0 + 20186 WT1 6971 TIP3 OH2 OT -0.834 15.9994 0 + 20187 WT1 6971 TIP3 H1 HT 0.417 1.008 0 + 20188 WT1 6971 TIP3 H2 HT 0.417 1.008 0 + 20189 WT1 6972 TIP3 OH2 OT -0.834 15.9994 0 + 20190 WT1 6972 TIP3 H1 HT 0.417 1.008 0 + 20191 WT1 6972 TIP3 H2 HT 0.417 1.008 0 + 20192 WT1 6973 TIP3 OH2 OT -0.834 15.9994 0 + 20193 WT1 6973 TIP3 H1 HT 0.417 1.008 0 + 20194 WT1 6973 TIP3 H2 HT 0.417 1.008 0 + 20195 WT1 6974 TIP3 OH2 OT -0.834 15.9994 0 + 20196 WT1 6974 TIP3 H1 HT 0.417 1.008 0 + 20197 WT1 6974 TIP3 H2 HT 0.417 1.008 0 + 20198 WT1 6975 TIP3 OH2 OT -0.834 15.9994 0 + 20199 WT1 6975 TIP3 H1 HT 0.417 1.008 0 + 20200 WT1 6975 TIP3 H2 HT 0.417 1.008 0 + 20201 WT1 6976 TIP3 OH2 OT -0.834 15.9994 0 + 20202 WT1 6976 TIP3 H1 HT 0.417 1.008 0 + 20203 WT1 6976 TIP3 H2 HT 0.417 1.008 0 + 20204 WT1 6977 TIP3 OH2 OT -0.834 15.9994 0 + 20205 WT1 6977 TIP3 H1 HT 0.417 1.008 0 + 20206 WT1 6977 TIP3 H2 HT 0.417 1.008 0 + 20207 WT1 6978 TIP3 OH2 OT -0.834 15.9994 0 + 20208 WT1 6978 TIP3 H1 HT 0.417 1.008 0 + 20209 WT1 6978 TIP3 H2 HT 0.417 1.008 0 + 20210 WT1 6980 TIP3 OH2 OT -0.834 15.9994 0 + 20211 WT1 6980 TIP3 H1 HT 0.417 1.008 0 + 20212 WT1 6980 TIP3 H2 HT 0.417 1.008 0 + 20213 WT1 6981 TIP3 OH2 OT -0.834 15.9994 0 + 20214 WT1 6981 TIP3 H1 HT 0.417 1.008 0 + 20215 WT1 6981 TIP3 H2 HT 0.417 1.008 0 + 20216 WT1 6983 TIP3 OH2 OT -0.834 15.9994 0 + 20217 WT1 6983 TIP3 H1 HT 0.417 1.008 0 + 20218 WT1 6983 TIP3 H2 HT 0.417 1.008 0 + 20219 WT1 6984 TIP3 OH2 OT -0.834 15.9994 0 + 20220 WT1 6984 TIP3 H1 HT 0.417 1.008 0 + 20221 WT1 6984 TIP3 H2 HT 0.417 1.008 0 + 20222 WT1 6985 TIP3 OH2 OT -0.834 15.9994 0 + 20223 WT1 6985 TIP3 H1 HT 0.417 1.008 0 + 20224 WT1 6985 TIP3 H2 HT 0.417 1.008 0 + 20225 WT1 6987 TIP3 OH2 OT -0.834 15.9994 0 + 20226 WT1 6987 TIP3 H1 HT 0.417 1.008 0 + 20227 WT1 6987 TIP3 H2 HT 0.417 1.008 0 + 20228 WT1 6988 TIP3 OH2 OT -0.834 15.9994 0 + 20229 WT1 6988 TIP3 H1 HT 0.417 1.008 0 + 20230 WT1 6988 TIP3 H2 HT 0.417 1.008 0 + 20231 WT1 6989 TIP3 OH2 OT -0.834 15.9994 0 + 20232 WT1 6989 TIP3 H1 HT 0.417 1.008 0 + 20233 WT1 6989 TIP3 H2 HT 0.417 1.008 0 + 20234 WT1 6990 TIP3 OH2 OT -0.834 15.9994 0 + 20235 WT1 6990 TIP3 H1 HT 0.417 1.008 0 + 20236 WT1 6990 TIP3 H2 HT 0.417 1.008 0 + 20237 WT1 6991 TIP3 OH2 OT -0.834 15.9994 0 + 20238 WT1 6991 TIP3 H1 HT 0.417 1.008 0 + 20239 WT1 6991 TIP3 H2 HT 0.417 1.008 0 + 20240 WT1 6992 TIP3 OH2 OT -0.834 15.9994 0 + 20241 WT1 6992 TIP3 H1 HT 0.417 1.008 0 + 20242 WT1 6992 TIP3 H2 HT 0.417 1.008 0 + 20243 WT1 6993 TIP3 OH2 OT -0.834 15.9994 0 + 20244 WT1 6993 TIP3 H1 HT 0.417 1.008 0 + 20245 WT1 6993 TIP3 H2 HT 0.417 1.008 0 + 20246 WT1 6994 TIP3 OH2 OT -0.834 15.9994 0 + 20247 WT1 6994 TIP3 H1 HT 0.417 1.008 0 + 20248 WT1 6994 TIP3 H2 HT 0.417 1.008 0 + 20249 WT1 6995 TIP3 OH2 OT -0.834 15.9994 0 + 20250 WT1 6995 TIP3 H1 HT 0.417 1.008 0 + 20251 WT1 6995 TIP3 H2 HT 0.417 1.008 0 + 20252 WT1 6996 TIP3 OH2 OT -0.834 15.9994 0 + 20253 WT1 6996 TIP3 H1 HT 0.417 1.008 0 + 20254 WT1 6996 TIP3 H2 HT 0.417 1.008 0 + 20255 WT1 6997 TIP3 OH2 OT -0.834 15.9994 0 + 20256 WT1 6997 TIP3 H1 HT 0.417 1.008 0 + 20257 WT1 6997 TIP3 H2 HT 0.417 1.008 0 + 20258 WT1 6998 TIP3 OH2 OT -0.834 15.9994 0 + 20259 WT1 6998 TIP3 H1 HT 0.417 1.008 0 + 20260 WT1 6998 TIP3 H2 HT 0.417 1.008 0 + 20261 WT1 6999 TIP3 OH2 OT -0.834 15.9994 0 + 20262 WT1 6999 TIP3 H1 HT 0.417 1.008 0 + 20263 WT1 6999 TIP3 H2 HT 0.417 1.008 0 + 20264 WT1 7000 TIP3 OH2 OT -0.834 15.9994 0 + 20265 WT1 7000 TIP3 H1 HT 0.417 1.008 0 + 20266 WT1 7000 TIP3 H2 HT 0.417 1.008 0 + 20267 WT1 7001 TIP3 OH2 OT -0.834 15.9994 0 + 20268 WT1 7001 TIP3 H1 HT 0.417 1.008 0 + 20269 WT1 7001 TIP3 H2 HT 0.417 1.008 0 + 20270 WT1 7002 TIP3 OH2 OT -0.834 15.9994 0 + 20271 WT1 7002 TIP3 H1 HT 0.417 1.008 0 + 20272 WT1 7002 TIP3 H2 HT 0.417 1.008 0 + 20273 WT1 7003 TIP3 OH2 OT -0.834 15.9994 0 + 20274 WT1 7003 TIP3 H1 HT 0.417 1.008 0 + 20275 WT1 7003 TIP3 H2 HT 0.417 1.008 0 + 20276 WT1 7004 TIP3 OH2 OT -0.834 15.9994 0 + 20277 WT1 7004 TIP3 H1 HT 0.417 1.008 0 + 20278 WT1 7004 TIP3 H2 HT 0.417 1.008 0 + 20279 WT1 7005 TIP3 OH2 OT -0.834 15.9994 0 + 20280 WT1 7005 TIP3 H1 HT 0.417 1.008 0 + 20281 WT1 7005 TIP3 H2 HT 0.417 1.008 0 + 20282 WT1 7006 TIP3 OH2 OT -0.834 15.9994 0 + 20283 WT1 7006 TIP3 H1 HT 0.417 1.008 0 + 20284 WT1 7006 TIP3 H2 HT 0.417 1.008 0 + 20285 WT1 7007 TIP3 OH2 OT -0.834 15.9994 0 + 20286 WT1 7007 TIP3 H1 HT 0.417 1.008 0 + 20287 WT1 7007 TIP3 H2 HT 0.417 1.008 0 + 20288 WT1 7008 TIP3 OH2 OT -0.834 15.9994 0 + 20289 WT1 7008 TIP3 H1 HT 0.417 1.008 0 + 20290 WT1 7008 TIP3 H2 HT 0.417 1.008 0 + 20291 WT1 7009 TIP3 OH2 OT -0.834 15.9994 0 + 20292 WT1 7009 TIP3 H1 HT 0.417 1.008 0 + 20293 WT1 7009 TIP3 H2 HT 0.417 1.008 0 + 20294 WT1 7010 TIP3 OH2 OT -0.834 15.9994 0 + 20295 WT1 7010 TIP3 H1 HT 0.417 1.008 0 + 20296 WT1 7010 TIP3 H2 HT 0.417 1.008 0 + 20297 WT1 7011 TIP3 OH2 OT -0.834 15.9994 0 + 20298 WT1 7011 TIP3 H1 HT 0.417 1.008 0 + 20299 WT1 7011 TIP3 H2 HT 0.417 1.008 0 + 20300 WT1 7012 TIP3 OH2 OT -0.834 15.9994 0 + 20301 WT1 7012 TIP3 H1 HT 0.417 1.008 0 + 20302 WT1 7012 TIP3 H2 HT 0.417 1.008 0 + 20303 WT1 7013 TIP3 OH2 OT -0.834 15.9994 0 + 20304 WT1 7013 TIP3 H1 HT 0.417 1.008 0 + 20305 WT1 7013 TIP3 H2 HT 0.417 1.008 0 + 20306 WT1 7014 TIP3 OH2 OT -0.834 15.9994 0 + 20307 WT1 7014 TIP3 H1 HT 0.417 1.008 0 + 20308 WT1 7014 TIP3 H2 HT 0.417 1.008 0 + 20309 WT1 7015 TIP3 OH2 OT -0.834 15.9994 0 + 20310 WT1 7015 TIP3 H1 HT 0.417 1.008 0 + 20311 WT1 7015 TIP3 H2 HT 0.417 1.008 0 + 20312 WT1 7016 TIP3 OH2 OT -0.834 15.9994 0 + 20313 WT1 7016 TIP3 H1 HT 0.417 1.008 0 + 20314 WT1 7016 TIP3 H2 HT 0.417 1.008 0 + 20315 WT1 7017 TIP3 OH2 OT -0.834 15.9994 0 + 20316 WT1 7017 TIP3 H1 HT 0.417 1.008 0 + 20317 WT1 7017 TIP3 H2 HT 0.417 1.008 0 + 20318 WT1 7018 TIP3 OH2 OT -0.834 15.9994 0 + 20319 WT1 7018 TIP3 H1 HT 0.417 1.008 0 + 20320 WT1 7018 TIP3 H2 HT 0.417 1.008 0 + 20321 WT1 7019 TIP3 OH2 OT -0.834 15.9994 0 + 20322 WT1 7019 TIP3 H1 HT 0.417 1.008 0 + 20323 WT1 7019 TIP3 H2 HT 0.417 1.008 0 + 20324 WT1 7020 TIP3 OH2 OT -0.834 15.9994 0 + 20325 WT1 7020 TIP3 H1 HT 0.417 1.008 0 + 20326 WT1 7020 TIP3 H2 HT 0.417 1.008 0 + 20327 WT1 7021 TIP3 OH2 OT -0.834 15.9994 0 + 20328 WT1 7021 TIP3 H1 HT 0.417 1.008 0 + 20329 WT1 7021 TIP3 H2 HT 0.417 1.008 0 + 20330 WT1 7022 TIP3 OH2 OT -0.834 15.9994 0 + 20331 WT1 7022 TIP3 H1 HT 0.417 1.008 0 + 20332 WT1 7022 TIP3 H2 HT 0.417 1.008 0 + 20333 WT1 7023 TIP3 OH2 OT -0.834 15.9994 0 + 20334 WT1 7023 TIP3 H1 HT 0.417 1.008 0 + 20335 WT1 7023 TIP3 H2 HT 0.417 1.008 0 + 20336 WT1 7024 TIP3 OH2 OT -0.834 15.9994 0 + 20337 WT1 7024 TIP3 H1 HT 0.417 1.008 0 + 20338 WT1 7024 TIP3 H2 HT 0.417 1.008 0 + 20339 WT1 7025 TIP3 OH2 OT -0.834 15.9994 0 + 20340 WT1 7025 TIP3 H1 HT 0.417 1.008 0 + 20341 WT1 7025 TIP3 H2 HT 0.417 1.008 0 + 20342 WT1 7026 TIP3 OH2 OT -0.834 15.9994 0 + 20343 WT1 7026 TIP3 H1 HT 0.417 1.008 0 + 20344 WT1 7026 TIP3 H2 HT 0.417 1.008 0 + 20345 WT1 7027 TIP3 OH2 OT -0.834 15.9994 0 + 20346 WT1 7027 TIP3 H1 HT 0.417 1.008 0 + 20347 WT1 7027 TIP3 H2 HT 0.417 1.008 0 + 20348 WT1 7028 TIP3 OH2 OT -0.834 15.9994 0 + 20349 WT1 7028 TIP3 H1 HT 0.417 1.008 0 + 20350 WT1 7028 TIP3 H2 HT 0.417 1.008 0 + 20351 WT1 7029 TIP3 OH2 OT -0.834 15.9994 0 + 20352 WT1 7029 TIP3 H1 HT 0.417 1.008 0 + 20353 WT1 7029 TIP3 H2 HT 0.417 1.008 0 + 20354 WT1 7030 TIP3 OH2 OT -0.834 15.9994 0 + 20355 WT1 7030 TIP3 H1 HT 0.417 1.008 0 + 20356 WT1 7030 TIP3 H2 HT 0.417 1.008 0 + 20357 WT1 7031 TIP3 OH2 OT -0.834 15.9994 0 + 20358 WT1 7031 TIP3 H1 HT 0.417 1.008 0 + 20359 WT1 7031 TIP3 H2 HT 0.417 1.008 0 + 20360 WT1 7032 TIP3 OH2 OT -0.834 15.9994 0 + 20361 WT1 7032 TIP3 H1 HT 0.417 1.008 0 + 20362 WT1 7032 TIP3 H2 HT 0.417 1.008 0 + 20363 WT1 7033 TIP3 OH2 OT -0.834 15.9994 0 + 20364 WT1 7033 TIP3 H1 HT 0.417 1.008 0 + 20365 WT1 7033 TIP3 H2 HT 0.417 1.008 0 + 20366 WT1 7034 TIP3 OH2 OT -0.834 15.9994 0 + 20367 WT1 7034 TIP3 H1 HT 0.417 1.008 0 + 20368 WT1 7034 TIP3 H2 HT 0.417 1.008 0 + 20369 WT1 7036 TIP3 OH2 OT -0.834 15.9994 0 + 20370 WT1 7036 TIP3 H1 HT 0.417 1.008 0 + 20371 WT1 7036 TIP3 H2 HT 0.417 1.008 0 + 20372 WT1 7037 TIP3 OH2 OT -0.834 15.9994 0 + 20373 WT1 7037 TIP3 H1 HT 0.417 1.008 0 + 20374 WT1 7037 TIP3 H2 HT 0.417 1.008 0 + 20375 WT1 7038 TIP3 OH2 OT -0.834 15.9994 0 + 20376 WT1 7038 TIP3 H1 HT 0.417 1.008 0 + 20377 WT1 7038 TIP3 H2 HT 0.417 1.008 0 + 20378 WT1 7039 TIP3 OH2 OT -0.834 15.9994 0 + 20379 WT1 7039 TIP3 H1 HT 0.417 1.008 0 + 20380 WT1 7039 TIP3 H2 HT 0.417 1.008 0 + 20381 WT1 7040 TIP3 OH2 OT -0.834 15.9994 0 + 20382 WT1 7040 TIP3 H1 HT 0.417 1.008 0 + 20383 WT1 7040 TIP3 H2 HT 0.417 1.008 0 + 20384 WT1 7041 TIP3 OH2 OT -0.834 15.9994 0 + 20385 WT1 7041 TIP3 H1 HT 0.417 1.008 0 + 20386 WT1 7041 TIP3 H2 HT 0.417 1.008 0 + 20387 WT1 7042 TIP3 OH2 OT -0.834 15.9994 0 + 20388 WT1 7042 TIP3 H1 HT 0.417 1.008 0 + 20389 WT1 7042 TIP3 H2 HT 0.417 1.008 0 + 20390 WT1 7043 TIP3 OH2 OT -0.834 15.9994 0 + 20391 WT1 7043 TIP3 H1 HT 0.417 1.008 0 + 20392 WT1 7043 TIP3 H2 HT 0.417 1.008 0 + 20393 WT1 7044 TIP3 OH2 OT -0.834 15.9994 0 + 20394 WT1 7044 TIP3 H1 HT 0.417 1.008 0 + 20395 WT1 7044 TIP3 H2 HT 0.417 1.008 0 + 20396 WT1 7045 TIP3 OH2 OT -0.834 15.9994 0 + 20397 WT1 7045 TIP3 H1 HT 0.417 1.008 0 + 20398 WT1 7045 TIP3 H2 HT 0.417 1.008 0 + 20399 WT1 7046 TIP3 OH2 OT -0.834 15.9994 0 + 20400 WT1 7046 TIP3 H1 HT 0.417 1.008 0 + 20401 WT1 7046 TIP3 H2 HT 0.417 1.008 0 + 20402 WT1 7047 TIP3 OH2 OT -0.834 15.9994 0 + 20403 WT1 7047 TIP3 H1 HT 0.417 1.008 0 + 20404 WT1 7047 TIP3 H2 HT 0.417 1.008 0 + 20405 WT1 7048 TIP3 OH2 OT -0.834 15.9994 0 + 20406 WT1 7048 TIP3 H1 HT 0.417 1.008 0 + 20407 WT1 7048 TIP3 H2 HT 0.417 1.008 0 + 20408 WT1 7049 TIP3 OH2 OT -0.834 15.9994 0 + 20409 WT1 7049 TIP3 H1 HT 0.417 1.008 0 + 20410 WT1 7049 TIP3 H2 HT 0.417 1.008 0 + 20411 WT1 7050 TIP3 OH2 OT -0.834 15.9994 0 + 20412 WT1 7050 TIP3 H1 HT 0.417 1.008 0 + 20413 WT1 7050 TIP3 H2 HT 0.417 1.008 0 + 20414 WT1 7051 TIP3 OH2 OT -0.834 15.9994 0 + 20415 WT1 7051 TIP3 H1 HT 0.417 1.008 0 + 20416 WT1 7051 TIP3 H2 HT 0.417 1.008 0 + 20417 WT1 7052 TIP3 OH2 OT -0.834 15.9994 0 + 20418 WT1 7052 TIP3 H1 HT 0.417 1.008 0 + 20419 WT1 7052 TIP3 H2 HT 0.417 1.008 0 + 20420 WT1 7053 TIP3 OH2 OT -0.834 15.9994 0 + 20421 WT1 7053 TIP3 H1 HT 0.417 1.008 0 + 20422 WT1 7053 TIP3 H2 HT 0.417 1.008 0 + 20423 WT1 7054 TIP3 OH2 OT -0.834 15.9994 0 + 20424 WT1 7054 TIP3 H1 HT 0.417 1.008 0 + 20425 WT1 7054 TIP3 H2 HT 0.417 1.008 0 + 20426 WT1 7055 TIP3 OH2 OT -0.834 15.9994 0 + 20427 WT1 7055 TIP3 H1 HT 0.417 1.008 0 + 20428 WT1 7055 TIP3 H2 HT 0.417 1.008 0 + 20429 WT1 7056 TIP3 OH2 OT -0.834 15.9994 0 + 20430 WT1 7056 TIP3 H1 HT 0.417 1.008 0 + 20431 WT1 7056 TIP3 H2 HT 0.417 1.008 0 + 20432 WT1 7057 TIP3 OH2 OT -0.834 15.9994 0 + 20433 WT1 7057 TIP3 H1 HT 0.417 1.008 0 + 20434 WT1 7057 TIP3 H2 HT 0.417 1.008 0 + 20435 WT1 7058 TIP3 OH2 OT -0.834 15.9994 0 + 20436 WT1 7058 TIP3 H1 HT 0.417 1.008 0 + 20437 WT1 7058 TIP3 H2 HT 0.417 1.008 0 + 20438 WT1 7059 TIP3 OH2 OT -0.834 15.9994 0 + 20439 WT1 7059 TIP3 H1 HT 0.417 1.008 0 + 20440 WT1 7059 TIP3 H2 HT 0.417 1.008 0 + 20441 WT1 7060 TIP3 OH2 OT -0.834 15.9994 0 + 20442 WT1 7060 TIP3 H1 HT 0.417 1.008 0 + 20443 WT1 7060 TIP3 H2 HT 0.417 1.008 0 + 20444 WT1 7061 TIP3 OH2 OT -0.834 15.9994 0 + 20445 WT1 7061 TIP3 H1 HT 0.417 1.008 0 + 20446 WT1 7061 TIP3 H2 HT 0.417 1.008 0 + 20447 WT1 7063 TIP3 OH2 OT -0.834 15.9994 0 + 20448 WT1 7063 TIP3 H1 HT 0.417 1.008 0 + 20449 WT1 7063 TIP3 H2 HT 0.417 1.008 0 + 20450 WT1 7064 TIP3 OH2 OT -0.834 15.9994 0 + 20451 WT1 7064 TIP3 H1 HT 0.417 1.008 0 + 20452 WT1 7064 TIP3 H2 HT 0.417 1.008 0 + 20453 WT1 7065 TIP3 OH2 OT -0.834 15.9994 0 + 20454 WT1 7065 TIP3 H1 HT 0.417 1.008 0 + 20455 WT1 7065 TIP3 H2 HT 0.417 1.008 0 + 20456 WT1 7066 TIP3 OH2 OT -0.834 15.9994 0 + 20457 WT1 7066 TIP3 H1 HT 0.417 1.008 0 + 20458 WT1 7066 TIP3 H2 HT 0.417 1.008 0 + 20459 WT1 7067 TIP3 OH2 OT -0.834 15.9994 0 + 20460 WT1 7067 TIP3 H1 HT 0.417 1.008 0 + 20461 WT1 7067 TIP3 H2 HT 0.417 1.008 0 + 20462 WT1 7068 TIP3 OH2 OT -0.834 15.9994 0 + 20463 WT1 7068 TIP3 H1 HT 0.417 1.008 0 + 20464 WT1 7068 TIP3 H2 HT 0.417 1.008 0 + 20465 WT1 7069 TIP3 OH2 OT -0.834 15.9994 0 + 20466 WT1 7069 TIP3 H1 HT 0.417 1.008 0 + 20467 WT1 7069 TIP3 H2 HT 0.417 1.008 0 + 20468 WT1 7070 TIP3 OH2 OT -0.834 15.9994 0 + 20469 WT1 7070 TIP3 H1 HT 0.417 1.008 0 + 20470 WT1 7070 TIP3 H2 HT 0.417 1.008 0 + 20471 WT1 7071 TIP3 OH2 OT -0.834 15.9994 0 + 20472 WT1 7071 TIP3 H1 HT 0.417 1.008 0 + 20473 WT1 7071 TIP3 H2 HT 0.417 1.008 0 + 20474 WT1 7072 TIP3 OH2 OT -0.834 15.9994 0 + 20475 WT1 7072 TIP3 H1 HT 0.417 1.008 0 + 20476 WT1 7072 TIP3 H2 HT 0.417 1.008 0 + 20477 WT1 7073 TIP3 OH2 OT -0.834 15.9994 0 + 20478 WT1 7073 TIP3 H1 HT 0.417 1.008 0 + 20479 WT1 7073 TIP3 H2 HT 0.417 1.008 0 + 20480 WT1 7074 TIP3 OH2 OT -0.834 15.9994 0 + 20481 WT1 7074 TIP3 H1 HT 0.417 1.008 0 + 20482 WT1 7074 TIP3 H2 HT 0.417 1.008 0 + 20483 WT1 7075 TIP3 OH2 OT -0.834 15.9994 0 + 20484 WT1 7075 TIP3 H1 HT 0.417 1.008 0 + 20485 WT1 7075 TIP3 H2 HT 0.417 1.008 0 + 20486 WT1 7076 TIP3 OH2 OT -0.834 15.9994 0 + 20487 WT1 7076 TIP3 H1 HT 0.417 1.008 0 + 20488 WT1 7076 TIP3 H2 HT 0.417 1.008 0 + 20489 WT1 7077 TIP3 OH2 OT -0.834 15.9994 0 + 20490 WT1 7077 TIP3 H1 HT 0.417 1.008 0 + 20491 WT1 7077 TIP3 H2 HT 0.417 1.008 0 + 20492 WT1 7078 TIP3 OH2 OT -0.834 15.9994 0 + 20493 WT1 7078 TIP3 H1 HT 0.417 1.008 0 + 20494 WT1 7078 TIP3 H2 HT 0.417 1.008 0 + 20495 WT1 7079 TIP3 OH2 OT -0.834 15.9994 0 + 20496 WT1 7079 TIP3 H1 HT 0.417 1.008 0 + 20497 WT1 7079 TIP3 H2 HT 0.417 1.008 0 + 20498 WT1 7080 TIP3 OH2 OT -0.834 15.9994 0 + 20499 WT1 7080 TIP3 H1 HT 0.417 1.008 0 + 20500 WT1 7080 TIP3 H2 HT 0.417 1.008 0 + 20501 WT1 7081 TIP3 OH2 OT -0.834 15.9994 0 + 20502 WT1 7081 TIP3 H1 HT 0.417 1.008 0 + 20503 WT1 7081 TIP3 H2 HT 0.417 1.008 0 + 20504 WT1 7082 TIP3 OH2 OT -0.834 15.9994 0 + 20505 WT1 7082 TIP3 H1 HT 0.417 1.008 0 + 20506 WT1 7082 TIP3 H2 HT 0.417 1.008 0 + 20507 WT1 7083 TIP3 OH2 OT -0.834 15.9994 0 + 20508 WT1 7083 TIP3 H1 HT 0.417 1.008 0 + 20509 WT1 7083 TIP3 H2 HT 0.417 1.008 0 + 20510 WT1 7084 TIP3 OH2 OT -0.834 15.9994 0 + 20511 WT1 7084 TIP3 H1 HT 0.417 1.008 0 + 20512 WT1 7084 TIP3 H2 HT 0.417 1.008 0 + 20513 WT1 7085 TIP3 OH2 OT -0.834 15.9994 0 + 20514 WT1 7085 TIP3 H1 HT 0.417 1.008 0 + 20515 WT1 7085 TIP3 H2 HT 0.417 1.008 0 + 20516 WT1 7086 TIP3 OH2 OT -0.834 15.9994 0 + 20517 WT1 7086 TIP3 H1 HT 0.417 1.008 0 + 20518 WT1 7086 TIP3 H2 HT 0.417 1.008 0 + 20519 WT1 7087 TIP3 OH2 OT -0.834 15.9994 0 + 20520 WT1 7087 TIP3 H1 HT 0.417 1.008 0 + 20521 WT1 7087 TIP3 H2 HT 0.417 1.008 0 + 20522 WT1 7088 TIP3 OH2 OT -0.834 15.9994 0 + 20523 WT1 7088 TIP3 H1 HT 0.417 1.008 0 + 20524 WT1 7088 TIP3 H2 HT 0.417 1.008 0 + 20525 WT1 7089 TIP3 OH2 OT -0.834 15.9994 0 + 20526 WT1 7089 TIP3 H1 HT 0.417 1.008 0 + 20527 WT1 7089 TIP3 H2 HT 0.417 1.008 0 + 20528 WT1 7090 TIP3 OH2 OT -0.834 15.9994 0 + 20529 WT1 7090 TIP3 H1 HT 0.417 1.008 0 + 20530 WT1 7090 TIP3 H2 HT 0.417 1.008 0 + 20531 WT1 7091 TIP3 OH2 OT -0.834 15.9994 0 + 20532 WT1 7091 TIP3 H1 HT 0.417 1.008 0 + 20533 WT1 7091 TIP3 H2 HT 0.417 1.008 0 + 20534 WT1 7092 TIP3 OH2 OT -0.834 15.9994 0 + 20535 WT1 7092 TIP3 H1 HT 0.417 1.008 0 + 20536 WT1 7092 TIP3 H2 HT 0.417 1.008 0 + 20537 WT1 7093 TIP3 OH2 OT -0.834 15.9994 0 + 20538 WT1 7093 TIP3 H1 HT 0.417 1.008 0 + 20539 WT1 7093 TIP3 H2 HT 0.417 1.008 0 + 20540 WT1 7094 TIP3 OH2 OT -0.834 15.9994 0 + 20541 WT1 7094 TIP3 H1 HT 0.417 1.008 0 + 20542 WT1 7094 TIP3 H2 HT 0.417 1.008 0 + 20543 WT1 7095 TIP3 OH2 OT -0.834 15.9994 0 + 20544 WT1 7095 TIP3 H1 HT 0.417 1.008 0 + 20545 WT1 7095 TIP3 H2 HT 0.417 1.008 0 + 20546 WT1 7096 TIP3 OH2 OT -0.834 15.9994 0 + 20547 WT1 7096 TIP3 H1 HT 0.417 1.008 0 + 20548 WT1 7096 TIP3 H2 HT 0.417 1.008 0 + 20549 WT1 7097 TIP3 OH2 OT -0.834 15.9994 0 + 20550 WT1 7097 TIP3 H1 HT 0.417 1.008 0 + 20551 WT1 7097 TIP3 H2 HT 0.417 1.008 0 + 20552 WT1 7098 TIP3 OH2 OT -0.834 15.9994 0 + 20553 WT1 7098 TIP3 H1 HT 0.417 1.008 0 + 20554 WT1 7098 TIP3 H2 HT 0.417 1.008 0 + 20555 WT1 7101 TIP3 OH2 OT -0.834 15.9994 0 + 20556 WT1 7101 TIP3 H1 HT 0.417 1.008 0 + 20557 WT1 7101 TIP3 H2 HT 0.417 1.008 0 + 20558 WT1 7102 TIP3 OH2 OT -0.834 15.9994 0 + 20559 WT1 7102 TIP3 H1 HT 0.417 1.008 0 + 20560 WT1 7102 TIP3 H2 HT 0.417 1.008 0 + 20561 WT1 7103 TIP3 OH2 OT -0.834 15.9994 0 + 20562 WT1 7103 TIP3 H1 HT 0.417 1.008 0 + 20563 WT1 7103 TIP3 H2 HT 0.417 1.008 0 + 20564 WT1 7104 TIP3 OH2 OT -0.834 15.9994 0 + 20565 WT1 7104 TIP3 H1 HT 0.417 1.008 0 + 20566 WT1 7104 TIP3 H2 HT 0.417 1.008 0 + 20567 WT1 7105 TIP3 OH2 OT -0.834 15.9994 0 + 20568 WT1 7105 TIP3 H1 HT 0.417 1.008 0 + 20569 WT1 7105 TIP3 H2 HT 0.417 1.008 0 + 20570 WT1 7106 TIP3 OH2 OT -0.834 15.9994 0 + 20571 WT1 7106 TIP3 H1 HT 0.417 1.008 0 + 20572 WT1 7106 TIP3 H2 HT 0.417 1.008 0 + 20573 WT1 7107 TIP3 OH2 OT -0.834 15.9994 0 + 20574 WT1 7107 TIP3 H1 HT 0.417 1.008 0 + 20575 WT1 7107 TIP3 H2 HT 0.417 1.008 0 + 20576 WT1 7108 TIP3 OH2 OT -0.834 15.9994 0 + 20577 WT1 7108 TIP3 H1 HT 0.417 1.008 0 + 20578 WT1 7108 TIP3 H2 HT 0.417 1.008 0 + 20579 WT1 7109 TIP3 OH2 OT -0.834 15.9994 0 + 20580 WT1 7109 TIP3 H1 HT 0.417 1.008 0 + 20581 WT1 7109 TIP3 H2 HT 0.417 1.008 0 + 20582 WT1 7110 TIP3 OH2 OT -0.834 15.9994 0 + 20583 WT1 7110 TIP3 H1 HT 0.417 1.008 0 + 20584 WT1 7110 TIP3 H2 HT 0.417 1.008 0 + 20585 WT1 7111 TIP3 OH2 OT -0.834 15.9994 0 + 20586 WT1 7111 TIP3 H1 HT 0.417 1.008 0 + 20587 WT1 7111 TIP3 H2 HT 0.417 1.008 0 + 20588 WT1 7113 TIP3 OH2 OT -0.834 15.9994 0 + 20589 WT1 7113 TIP3 H1 HT 0.417 1.008 0 + 20590 WT1 7113 TIP3 H2 HT 0.417 1.008 0 + 20591 WT1 7114 TIP3 OH2 OT -0.834 15.9994 0 + 20592 WT1 7114 TIP3 H1 HT 0.417 1.008 0 + 20593 WT1 7114 TIP3 H2 HT 0.417 1.008 0 + 20594 WT1 7115 TIP3 OH2 OT -0.834 15.9994 0 + 20595 WT1 7115 TIP3 H1 HT 0.417 1.008 0 + 20596 WT1 7115 TIP3 H2 HT 0.417 1.008 0 + 20597 WT1 7116 TIP3 OH2 OT -0.834 15.9994 0 + 20598 WT1 7116 TIP3 H1 HT 0.417 1.008 0 + 20599 WT1 7116 TIP3 H2 HT 0.417 1.008 0 + 20600 WT1 7117 TIP3 OH2 OT -0.834 15.9994 0 + 20601 WT1 7117 TIP3 H1 HT 0.417 1.008 0 + 20602 WT1 7117 TIP3 H2 HT 0.417 1.008 0 + 20603 WT1 7118 TIP3 OH2 OT -0.834 15.9994 0 + 20604 WT1 7118 TIP3 H1 HT 0.417 1.008 0 + 20605 WT1 7118 TIP3 H2 HT 0.417 1.008 0 + 20606 WT1 7119 TIP3 OH2 OT -0.834 15.9994 0 + 20607 WT1 7119 TIP3 H1 HT 0.417 1.008 0 + 20608 WT1 7119 TIP3 H2 HT 0.417 1.008 0 + 20609 WT1 7120 TIP3 OH2 OT -0.834 15.9994 0 + 20610 WT1 7120 TIP3 H1 HT 0.417 1.008 0 + 20611 WT1 7120 TIP3 H2 HT 0.417 1.008 0 + 20612 WT1 7121 TIP3 OH2 OT -0.834 15.9994 0 + 20613 WT1 7121 TIP3 H1 HT 0.417 1.008 0 + 20614 WT1 7121 TIP3 H2 HT 0.417 1.008 0 + 20615 WT1 7122 TIP3 OH2 OT -0.834 15.9994 0 + 20616 WT1 7122 TIP3 H1 HT 0.417 1.008 0 + 20617 WT1 7122 TIP3 H2 HT 0.417 1.008 0 + 20618 WT1 7123 TIP3 OH2 OT -0.834 15.9994 0 + 20619 WT1 7123 TIP3 H1 HT 0.417 1.008 0 + 20620 WT1 7123 TIP3 H2 HT 0.417 1.008 0 + 20621 WT1 7124 TIP3 OH2 OT -0.834 15.9994 0 + 20622 WT1 7124 TIP3 H1 HT 0.417 1.008 0 + 20623 WT1 7124 TIP3 H2 HT 0.417 1.008 0 + 20624 WT1 7126 TIP3 OH2 OT -0.834 15.9994 0 + 20625 WT1 7126 TIP3 H1 HT 0.417 1.008 0 + 20626 WT1 7126 TIP3 H2 HT 0.417 1.008 0 + 20627 WT1 7127 TIP3 OH2 OT -0.834 15.9994 0 + 20628 WT1 7127 TIP3 H1 HT 0.417 1.008 0 + 20629 WT1 7127 TIP3 H2 HT 0.417 1.008 0 + 20630 WT1 7128 TIP3 OH2 OT -0.834 15.9994 0 + 20631 WT1 7128 TIP3 H1 HT 0.417 1.008 0 + 20632 WT1 7128 TIP3 H2 HT 0.417 1.008 0 + 20633 WT1 7129 TIP3 OH2 OT -0.834 15.9994 0 + 20634 WT1 7129 TIP3 H1 HT 0.417 1.008 0 + 20635 WT1 7129 TIP3 H2 HT 0.417 1.008 0 + 20636 WT1 7130 TIP3 OH2 OT -0.834 15.9994 0 + 20637 WT1 7130 TIP3 H1 HT 0.417 1.008 0 + 20638 WT1 7130 TIP3 H2 HT 0.417 1.008 0 + 20639 WT1 7131 TIP3 OH2 OT -0.834 15.9994 0 + 20640 WT1 7131 TIP3 H1 HT 0.417 1.008 0 + 20641 WT1 7131 TIP3 H2 HT 0.417 1.008 0 + 20642 WT1 7132 TIP3 OH2 OT -0.834 15.9994 0 + 20643 WT1 7132 TIP3 H1 HT 0.417 1.008 0 + 20644 WT1 7132 TIP3 H2 HT 0.417 1.008 0 + 20645 WT1 7133 TIP3 OH2 OT -0.834 15.9994 0 + 20646 WT1 7133 TIP3 H1 HT 0.417 1.008 0 + 20647 WT1 7133 TIP3 H2 HT 0.417 1.008 0 + 20648 WT1 7134 TIP3 OH2 OT -0.834 15.9994 0 + 20649 WT1 7134 TIP3 H1 HT 0.417 1.008 0 + 20650 WT1 7134 TIP3 H2 HT 0.417 1.008 0 + 20651 WT1 7135 TIP3 OH2 OT -0.834 15.9994 0 + 20652 WT1 7135 TIP3 H1 HT 0.417 1.008 0 + 20653 WT1 7135 TIP3 H2 HT 0.417 1.008 0 + 20654 WT1 7136 TIP3 OH2 OT -0.834 15.9994 0 + 20655 WT1 7136 TIP3 H1 HT 0.417 1.008 0 + 20656 WT1 7136 TIP3 H2 HT 0.417 1.008 0 + 20657 WT1 7137 TIP3 OH2 OT -0.834 15.9994 0 + 20658 WT1 7137 TIP3 H1 HT 0.417 1.008 0 + 20659 WT1 7137 TIP3 H2 HT 0.417 1.008 0 + 20660 WT1 7138 TIP3 OH2 OT -0.834 15.9994 0 + 20661 WT1 7138 TIP3 H1 HT 0.417 1.008 0 + 20662 WT1 7138 TIP3 H2 HT 0.417 1.008 0 + 20663 WT1 7139 TIP3 OH2 OT -0.834 15.9994 0 + 20664 WT1 7139 TIP3 H1 HT 0.417 1.008 0 + 20665 WT1 7139 TIP3 H2 HT 0.417 1.008 0 + 20666 WT1 7140 TIP3 OH2 OT -0.834 15.9994 0 + 20667 WT1 7140 TIP3 H1 HT 0.417 1.008 0 + 20668 WT1 7140 TIP3 H2 HT 0.417 1.008 0 + 20669 WT1 7141 TIP3 OH2 OT -0.834 15.9994 0 + 20670 WT1 7141 TIP3 H1 HT 0.417 1.008 0 + 20671 WT1 7141 TIP3 H2 HT 0.417 1.008 0 + 20672 WT1 7142 TIP3 OH2 OT -0.834 15.9994 0 + 20673 WT1 7142 TIP3 H1 HT 0.417 1.008 0 + 20674 WT1 7142 TIP3 H2 HT 0.417 1.008 0 + 20675 WT1 7143 TIP3 OH2 OT -0.834 15.9994 0 + 20676 WT1 7143 TIP3 H1 HT 0.417 1.008 0 + 20677 WT1 7143 TIP3 H2 HT 0.417 1.008 0 + 20678 WT1 7144 TIP3 OH2 OT -0.834 15.9994 0 + 20679 WT1 7144 TIP3 H1 HT 0.417 1.008 0 + 20680 WT1 7144 TIP3 H2 HT 0.417 1.008 0 + 20681 WT1 7145 TIP3 OH2 OT -0.834 15.9994 0 + 20682 WT1 7145 TIP3 H1 HT 0.417 1.008 0 + 20683 WT1 7145 TIP3 H2 HT 0.417 1.008 0 + 20684 WT1 7146 TIP3 OH2 OT -0.834 15.9994 0 + 20685 WT1 7146 TIP3 H1 HT 0.417 1.008 0 + 20686 WT1 7146 TIP3 H2 HT 0.417 1.008 0 + 20687 WT1 7147 TIP3 OH2 OT -0.834 15.9994 0 + 20688 WT1 7147 TIP3 H1 HT 0.417 1.008 0 + 20689 WT1 7147 TIP3 H2 HT 0.417 1.008 0 + 20690 WT1 7148 TIP3 OH2 OT -0.834 15.9994 0 + 20691 WT1 7148 TIP3 H1 HT 0.417 1.008 0 + 20692 WT1 7148 TIP3 H2 HT 0.417 1.008 0 + 20693 WT1 7149 TIP3 OH2 OT -0.834 15.9994 0 + 20694 WT1 7149 TIP3 H1 HT 0.417 1.008 0 + 20695 WT1 7149 TIP3 H2 HT 0.417 1.008 0 + 20696 WT1 7150 TIP3 OH2 OT -0.834 15.9994 0 + 20697 WT1 7150 TIP3 H1 HT 0.417 1.008 0 + 20698 WT1 7150 TIP3 H2 HT 0.417 1.008 0 + 20699 WT1 7151 TIP3 OH2 OT -0.834 15.9994 0 + 20700 WT1 7151 TIP3 H1 HT 0.417 1.008 0 + 20701 WT1 7151 TIP3 H2 HT 0.417 1.008 0 + 20702 WT1 7152 TIP3 OH2 OT -0.834 15.9994 0 + 20703 WT1 7152 TIP3 H1 HT 0.417 1.008 0 + 20704 WT1 7152 TIP3 H2 HT 0.417 1.008 0 + 20705 WT1 7153 TIP3 OH2 OT -0.834 15.9994 0 + 20706 WT1 7153 TIP3 H1 HT 0.417 1.008 0 + 20707 WT1 7153 TIP3 H2 HT 0.417 1.008 0 + 20708 WT1 7154 TIP3 OH2 OT -0.834 15.9994 0 + 20709 WT1 7154 TIP3 H1 HT 0.417 1.008 0 + 20710 WT1 7154 TIP3 H2 HT 0.417 1.008 0 + 20711 WT1 7155 TIP3 OH2 OT -0.834 15.9994 0 + 20712 WT1 7155 TIP3 H1 HT 0.417 1.008 0 + 20713 WT1 7155 TIP3 H2 HT 0.417 1.008 0 + 20714 WT1 7156 TIP3 OH2 OT -0.834 15.9994 0 + 20715 WT1 7156 TIP3 H1 HT 0.417 1.008 0 + 20716 WT1 7156 TIP3 H2 HT 0.417 1.008 0 + 20717 WT1 7157 TIP3 OH2 OT -0.834 15.9994 0 + 20718 WT1 7157 TIP3 H1 HT 0.417 1.008 0 + 20719 WT1 7157 TIP3 H2 HT 0.417 1.008 0 + 20720 WT1 7158 TIP3 OH2 OT -0.834 15.9994 0 + 20721 WT1 7158 TIP3 H1 HT 0.417 1.008 0 + 20722 WT1 7158 TIP3 H2 HT 0.417 1.008 0 + 20723 WT1 7159 TIP3 OH2 OT -0.834 15.9994 0 + 20724 WT1 7159 TIP3 H1 HT 0.417 1.008 0 + 20725 WT1 7159 TIP3 H2 HT 0.417 1.008 0 + 20726 WT1 7160 TIP3 OH2 OT -0.834 15.9994 0 + 20727 WT1 7160 TIP3 H1 HT 0.417 1.008 0 + 20728 WT1 7160 TIP3 H2 HT 0.417 1.008 0 + 20729 WT1 7161 TIP3 OH2 OT -0.834 15.9994 0 + 20730 WT1 7161 TIP3 H1 HT 0.417 1.008 0 + 20731 WT1 7161 TIP3 H2 HT 0.417 1.008 0 + 20732 WT1 7162 TIP3 OH2 OT -0.834 15.9994 0 + 20733 WT1 7162 TIP3 H1 HT 0.417 1.008 0 + 20734 WT1 7162 TIP3 H2 HT 0.417 1.008 0 + 20735 WT1 7163 TIP3 OH2 OT -0.834 15.9994 0 + 20736 WT1 7163 TIP3 H1 HT 0.417 1.008 0 + 20737 WT1 7163 TIP3 H2 HT 0.417 1.008 0 + 20738 WT1 7164 TIP3 OH2 OT -0.834 15.9994 0 + 20739 WT1 7164 TIP3 H1 HT 0.417 1.008 0 + 20740 WT1 7164 TIP3 H2 HT 0.417 1.008 0 + 20741 WT1 7165 TIP3 OH2 OT -0.834 15.9994 0 + 20742 WT1 7165 TIP3 H1 HT 0.417 1.008 0 + 20743 WT1 7165 TIP3 H2 HT 0.417 1.008 0 + 20744 WT1 7166 TIP3 OH2 OT -0.834 15.9994 0 + 20745 WT1 7166 TIP3 H1 HT 0.417 1.008 0 + 20746 WT1 7166 TIP3 H2 HT 0.417 1.008 0 + 20747 WT1 7167 TIP3 OH2 OT -0.834 15.9994 0 + 20748 WT1 7167 TIP3 H1 HT 0.417 1.008 0 + 20749 WT1 7167 TIP3 H2 HT 0.417 1.008 0 + 20750 WT1 7168 TIP3 OH2 OT -0.834 15.9994 0 + 20751 WT1 7168 TIP3 H1 HT 0.417 1.008 0 + 20752 WT1 7168 TIP3 H2 HT 0.417 1.008 0 + 20753 WT1 7169 TIP3 OH2 OT -0.834 15.9994 0 + 20754 WT1 7169 TIP3 H1 HT 0.417 1.008 0 + 20755 WT1 7169 TIP3 H2 HT 0.417 1.008 0 + 20756 WT1 7170 TIP3 OH2 OT -0.834 15.9994 0 + 20757 WT1 7170 TIP3 H1 HT 0.417 1.008 0 + 20758 WT1 7170 TIP3 H2 HT 0.417 1.008 0 + 20759 WT1 7171 TIP3 OH2 OT -0.834 15.9994 0 + 20760 WT1 7171 TIP3 H1 HT 0.417 1.008 0 + 20761 WT1 7171 TIP3 H2 HT 0.417 1.008 0 + 20762 WT1 7172 TIP3 OH2 OT -0.834 15.9994 0 + 20763 WT1 7172 TIP3 H1 HT 0.417 1.008 0 + 20764 WT1 7172 TIP3 H2 HT 0.417 1.008 0 + 20765 WT1 7174 TIP3 OH2 OT -0.834 15.9994 0 + 20766 WT1 7174 TIP3 H1 HT 0.417 1.008 0 + 20767 WT1 7174 TIP3 H2 HT 0.417 1.008 0 + 20768 WT1 7175 TIP3 OH2 OT -0.834 15.9994 0 + 20769 WT1 7175 TIP3 H1 HT 0.417 1.008 0 + 20770 WT1 7175 TIP3 H2 HT 0.417 1.008 0 + 20771 WT1 7176 TIP3 OH2 OT -0.834 15.9994 0 + 20772 WT1 7176 TIP3 H1 HT 0.417 1.008 0 + 20773 WT1 7176 TIP3 H2 HT 0.417 1.008 0 + 20774 WT1 7177 TIP3 OH2 OT -0.834 15.9994 0 + 20775 WT1 7177 TIP3 H1 HT 0.417 1.008 0 + 20776 WT1 7177 TIP3 H2 HT 0.417 1.008 0 + 20777 WT1 7178 TIP3 OH2 OT -0.834 15.9994 0 + 20778 WT1 7178 TIP3 H1 HT 0.417 1.008 0 + 20779 WT1 7178 TIP3 H2 HT 0.417 1.008 0 + 20780 WT1 7179 TIP3 OH2 OT -0.834 15.9994 0 + 20781 WT1 7179 TIP3 H1 HT 0.417 1.008 0 + 20782 WT1 7179 TIP3 H2 HT 0.417 1.008 0 + 20783 WT1 7180 TIP3 OH2 OT -0.834 15.9994 0 + 20784 WT1 7180 TIP3 H1 HT 0.417 1.008 0 + 20785 WT1 7180 TIP3 H2 HT 0.417 1.008 0 + 20786 WT1 7181 TIP3 OH2 OT -0.834 15.9994 0 + 20787 WT1 7181 TIP3 H1 HT 0.417 1.008 0 + 20788 WT1 7181 TIP3 H2 HT 0.417 1.008 0 + 20789 WT1 7182 TIP3 OH2 OT -0.834 15.9994 0 + 20790 WT1 7182 TIP3 H1 HT 0.417 1.008 0 + 20791 WT1 7182 TIP3 H2 HT 0.417 1.008 0 + 20792 WT1 7183 TIP3 OH2 OT -0.834 15.9994 0 + 20793 WT1 7183 TIP3 H1 HT 0.417 1.008 0 + 20794 WT1 7183 TIP3 H2 HT 0.417 1.008 0 + 20795 WT1 7184 TIP3 OH2 OT -0.834 15.9994 0 + 20796 WT1 7184 TIP3 H1 HT 0.417 1.008 0 + 20797 WT1 7184 TIP3 H2 HT 0.417 1.008 0 + 20798 WT1 7185 TIP3 OH2 OT -0.834 15.9994 0 + 20799 WT1 7185 TIP3 H1 HT 0.417 1.008 0 + 20800 WT1 7185 TIP3 H2 HT 0.417 1.008 0 + 20801 WT1 7186 TIP3 OH2 OT -0.834 15.9994 0 + 20802 WT1 7186 TIP3 H1 HT 0.417 1.008 0 + 20803 WT1 7186 TIP3 H2 HT 0.417 1.008 0 + 20804 WT1 7187 TIP3 OH2 OT -0.834 15.9994 0 + 20805 WT1 7187 TIP3 H1 HT 0.417 1.008 0 + 20806 WT1 7187 TIP3 H2 HT 0.417 1.008 0 + 20807 WT1 7188 TIP3 OH2 OT -0.834 15.9994 0 + 20808 WT1 7188 TIP3 H1 HT 0.417 1.008 0 + 20809 WT1 7188 TIP3 H2 HT 0.417 1.008 0 + 20810 WT1 7189 TIP3 OH2 OT -0.834 15.9994 0 + 20811 WT1 7189 TIP3 H1 HT 0.417 1.008 0 + 20812 WT1 7189 TIP3 H2 HT 0.417 1.008 0 + 20813 WT1 7190 TIP3 OH2 OT -0.834 15.9994 0 + 20814 WT1 7190 TIP3 H1 HT 0.417 1.008 0 + 20815 WT1 7190 TIP3 H2 HT 0.417 1.008 0 + 20816 WT1 7191 TIP3 OH2 OT -0.834 15.9994 0 + 20817 WT1 7191 TIP3 H1 HT 0.417 1.008 0 + 20818 WT1 7191 TIP3 H2 HT 0.417 1.008 0 + 20819 WT1 7193 TIP3 OH2 OT -0.834 15.9994 0 + 20820 WT1 7193 TIP3 H1 HT 0.417 1.008 0 + 20821 WT1 7193 TIP3 H2 HT 0.417 1.008 0 + 20822 WT1 7194 TIP3 OH2 OT -0.834 15.9994 0 + 20823 WT1 7194 TIP3 H1 HT 0.417 1.008 0 + 20824 WT1 7194 TIP3 H2 HT 0.417 1.008 0 + 20825 WT1 7195 TIP3 OH2 OT -0.834 15.9994 0 + 20826 WT1 7195 TIP3 H1 HT 0.417 1.008 0 + 20827 WT1 7195 TIP3 H2 HT 0.417 1.008 0 + 20828 WT1 7196 TIP3 OH2 OT -0.834 15.9994 0 + 20829 WT1 7196 TIP3 H1 HT 0.417 1.008 0 + 20830 WT1 7196 TIP3 H2 HT 0.417 1.008 0 + 20831 WT1 7197 TIP3 OH2 OT -0.834 15.9994 0 + 20832 WT1 7197 TIP3 H1 HT 0.417 1.008 0 + 20833 WT1 7197 TIP3 H2 HT 0.417 1.008 0 + 20834 WT1 7199 TIP3 OH2 OT -0.834 15.9994 0 + 20835 WT1 7199 TIP3 H1 HT 0.417 1.008 0 + 20836 WT1 7199 TIP3 H2 HT 0.417 1.008 0 + 20837 WT1 7200 TIP3 OH2 OT -0.834 15.9994 0 + 20838 WT1 7200 TIP3 H1 HT 0.417 1.008 0 + 20839 WT1 7200 TIP3 H2 HT 0.417 1.008 0 + 20840 WT1 7201 TIP3 OH2 OT -0.834 15.9994 0 + 20841 WT1 7201 TIP3 H1 HT 0.417 1.008 0 + 20842 WT1 7201 TIP3 H2 HT 0.417 1.008 0 + 20843 WT1 7202 TIP3 OH2 OT -0.834 15.9994 0 + 20844 WT1 7202 TIP3 H1 HT 0.417 1.008 0 + 20845 WT1 7202 TIP3 H2 HT 0.417 1.008 0 + 20846 WT1 7203 TIP3 OH2 OT -0.834 15.9994 0 + 20847 WT1 7203 TIP3 H1 HT 0.417 1.008 0 + 20848 WT1 7203 TIP3 H2 HT 0.417 1.008 0 + 20849 WT1 7204 TIP3 OH2 OT -0.834 15.9994 0 + 20850 WT1 7204 TIP3 H1 HT 0.417 1.008 0 + 20851 WT1 7204 TIP3 H2 HT 0.417 1.008 0 + 20852 WT1 7205 TIP3 OH2 OT -0.834 15.9994 0 + 20853 WT1 7205 TIP3 H1 HT 0.417 1.008 0 + 20854 WT1 7205 TIP3 H2 HT 0.417 1.008 0 + 20855 WT1 7206 TIP3 OH2 OT -0.834 15.9994 0 + 20856 WT1 7206 TIP3 H1 HT 0.417 1.008 0 + 20857 WT1 7206 TIP3 H2 HT 0.417 1.008 0 + 20858 WT1 7207 TIP3 OH2 OT -0.834 15.9994 0 + 20859 WT1 7207 TIP3 H1 HT 0.417 1.008 0 + 20860 WT1 7207 TIP3 H2 HT 0.417 1.008 0 + 20861 WT1 7208 TIP3 OH2 OT -0.834 15.9994 0 + 20862 WT1 7208 TIP3 H1 HT 0.417 1.008 0 + 20863 WT1 7208 TIP3 H2 HT 0.417 1.008 0 + 20864 WT1 7209 TIP3 OH2 OT -0.834 15.9994 0 + 20865 WT1 7209 TIP3 H1 HT 0.417 1.008 0 + 20866 WT1 7209 TIP3 H2 HT 0.417 1.008 0 + 20867 WT1 7210 TIP3 OH2 OT -0.834 15.9994 0 + 20868 WT1 7210 TIP3 H1 HT 0.417 1.008 0 + 20869 WT1 7210 TIP3 H2 HT 0.417 1.008 0 + 20870 WT1 7211 TIP3 OH2 OT -0.834 15.9994 0 + 20871 WT1 7211 TIP3 H1 HT 0.417 1.008 0 + 20872 WT1 7211 TIP3 H2 HT 0.417 1.008 0 + 20873 WT1 7212 TIP3 OH2 OT -0.834 15.9994 0 + 20874 WT1 7212 TIP3 H1 HT 0.417 1.008 0 + 20875 WT1 7212 TIP3 H2 HT 0.417 1.008 0 + 20876 WT1 7213 TIP3 OH2 OT -0.834 15.9994 0 + 20877 WT1 7213 TIP3 H1 HT 0.417 1.008 0 + 20878 WT1 7213 TIP3 H2 HT 0.417 1.008 0 + 20879 WT1 7215 TIP3 OH2 OT -0.834 15.9994 0 + 20880 WT1 7215 TIP3 H1 HT 0.417 1.008 0 + 20881 WT1 7215 TIP3 H2 HT 0.417 1.008 0 + 20882 WT1 7216 TIP3 OH2 OT -0.834 15.9994 0 + 20883 WT1 7216 TIP3 H1 HT 0.417 1.008 0 + 20884 WT1 7216 TIP3 H2 HT 0.417 1.008 0 + 20885 WT1 7217 TIP3 OH2 OT -0.834 15.9994 0 + 20886 WT1 7217 TIP3 H1 HT 0.417 1.008 0 + 20887 WT1 7217 TIP3 H2 HT 0.417 1.008 0 + 20888 WT1 7218 TIP3 OH2 OT -0.834 15.9994 0 + 20889 WT1 7218 TIP3 H1 HT 0.417 1.008 0 + 20890 WT1 7218 TIP3 H2 HT 0.417 1.008 0 + 20891 WT1 7219 TIP3 OH2 OT -0.834 15.9994 0 + 20892 WT1 7219 TIP3 H1 HT 0.417 1.008 0 + 20893 WT1 7219 TIP3 H2 HT 0.417 1.008 0 + 20894 WT1 7220 TIP3 OH2 OT -0.834 15.9994 0 + 20895 WT1 7220 TIP3 H1 HT 0.417 1.008 0 + 20896 WT1 7220 TIP3 H2 HT 0.417 1.008 0 + 20897 WT1 7221 TIP3 OH2 OT -0.834 15.9994 0 + 20898 WT1 7221 TIP3 H1 HT 0.417 1.008 0 + 20899 WT1 7221 TIP3 H2 HT 0.417 1.008 0 + 20900 WT1 7222 TIP3 OH2 OT -0.834 15.9994 0 + 20901 WT1 7222 TIP3 H1 HT 0.417 1.008 0 + 20902 WT1 7222 TIP3 H2 HT 0.417 1.008 0 + 20903 WT1 7223 TIP3 OH2 OT -0.834 15.9994 0 + 20904 WT1 7223 TIP3 H1 HT 0.417 1.008 0 + 20905 WT1 7223 TIP3 H2 HT 0.417 1.008 0 + 20906 WT1 7224 TIP3 OH2 OT -0.834 15.9994 0 + 20907 WT1 7224 TIP3 H1 HT 0.417 1.008 0 + 20908 WT1 7224 TIP3 H2 HT 0.417 1.008 0 + 20909 WT1 7225 TIP3 OH2 OT -0.834 15.9994 0 + 20910 WT1 7225 TIP3 H1 HT 0.417 1.008 0 + 20911 WT1 7225 TIP3 H2 HT 0.417 1.008 0 + 20912 WT1 7226 TIP3 OH2 OT -0.834 15.9994 0 + 20913 WT1 7226 TIP3 H1 HT 0.417 1.008 0 + 20914 WT1 7226 TIP3 H2 HT 0.417 1.008 0 + 20915 WT1 7227 TIP3 OH2 OT -0.834 15.9994 0 + 20916 WT1 7227 TIP3 H1 HT 0.417 1.008 0 + 20917 WT1 7227 TIP3 H2 HT 0.417 1.008 0 + 20918 WT1 7228 TIP3 OH2 OT -0.834 15.9994 0 + 20919 WT1 7228 TIP3 H1 HT 0.417 1.008 0 + 20920 WT1 7228 TIP3 H2 HT 0.417 1.008 0 + 20921 WT1 7229 TIP3 OH2 OT -0.834 15.9994 0 + 20922 WT1 7229 TIP3 H1 HT 0.417 1.008 0 + 20923 WT1 7229 TIP3 H2 HT 0.417 1.008 0 + 20924 WT1 7230 TIP3 OH2 OT -0.834 15.9994 0 + 20925 WT1 7230 TIP3 H1 HT 0.417 1.008 0 + 20926 WT1 7230 TIP3 H2 HT 0.417 1.008 0 + 20927 WT1 7232 TIP3 OH2 OT -0.834 15.9994 0 + 20928 WT1 7232 TIP3 H1 HT 0.417 1.008 0 + 20929 WT1 7232 TIP3 H2 HT 0.417 1.008 0 + 20930 WT1 7233 TIP3 OH2 OT -0.834 15.9994 0 + 20931 WT1 7233 TIP3 H1 HT 0.417 1.008 0 + 20932 WT1 7233 TIP3 H2 HT 0.417 1.008 0 + 20933 WT1 7234 TIP3 OH2 OT -0.834 15.9994 0 + 20934 WT1 7234 TIP3 H1 HT 0.417 1.008 0 + 20935 WT1 7234 TIP3 H2 HT 0.417 1.008 0 + 20936 WT1 7235 TIP3 OH2 OT -0.834 15.9994 0 + 20937 WT1 7235 TIP3 H1 HT 0.417 1.008 0 + 20938 WT1 7235 TIP3 H2 HT 0.417 1.008 0 + 20939 WT1 7236 TIP3 OH2 OT -0.834 15.9994 0 + 20940 WT1 7236 TIP3 H1 HT 0.417 1.008 0 + 20941 WT1 7236 TIP3 H2 HT 0.417 1.008 0 + 20942 WT1 7237 TIP3 OH2 OT -0.834 15.9994 0 + 20943 WT1 7237 TIP3 H1 HT 0.417 1.008 0 + 20944 WT1 7237 TIP3 H2 HT 0.417 1.008 0 + 20945 WT1 7238 TIP3 OH2 OT -0.834 15.9994 0 + 20946 WT1 7238 TIP3 H1 HT 0.417 1.008 0 + 20947 WT1 7238 TIP3 H2 HT 0.417 1.008 0 + 20948 WT1 7239 TIP3 OH2 OT -0.834 15.9994 0 + 20949 WT1 7239 TIP3 H1 HT 0.417 1.008 0 + 20950 WT1 7239 TIP3 H2 HT 0.417 1.008 0 + 20951 WT1 7240 TIP3 OH2 OT -0.834 15.9994 0 + 20952 WT1 7240 TIP3 H1 HT 0.417 1.008 0 + 20953 WT1 7240 TIP3 H2 HT 0.417 1.008 0 + 20954 WT1 7241 TIP3 OH2 OT -0.834 15.9994 0 + 20955 WT1 7241 TIP3 H1 HT 0.417 1.008 0 + 20956 WT1 7241 TIP3 H2 HT 0.417 1.008 0 + 20957 WT1 7242 TIP3 OH2 OT -0.834 15.9994 0 + 20958 WT1 7242 TIP3 H1 HT 0.417 1.008 0 + 20959 WT1 7242 TIP3 H2 HT 0.417 1.008 0 + 20960 WT1 7243 TIP3 OH2 OT -0.834 15.9994 0 + 20961 WT1 7243 TIP3 H1 HT 0.417 1.008 0 + 20962 WT1 7243 TIP3 H2 HT 0.417 1.008 0 + 20963 WT1 7244 TIP3 OH2 OT -0.834 15.9994 0 + 20964 WT1 7244 TIP3 H1 HT 0.417 1.008 0 + 20965 WT1 7244 TIP3 H2 HT 0.417 1.008 0 + 20966 WT1 7245 TIP3 OH2 OT -0.834 15.9994 0 + 20967 WT1 7245 TIP3 H1 HT 0.417 1.008 0 + 20968 WT1 7245 TIP3 H2 HT 0.417 1.008 0 + 20969 WT1 7246 TIP3 OH2 OT -0.834 15.9994 0 + 20970 WT1 7246 TIP3 H1 HT 0.417 1.008 0 + 20971 WT1 7246 TIP3 H2 HT 0.417 1.008 0 + 20972 WT1 7247 TIP3 OH2 OT -0.834 15.9994 0 + 20973 WT1 7247 TIP3 H1 HT 0.417 1.008 0 + 20974 WT1 7247 TIP3 H2 HT 0.417 1.008 0 + 20975 WT1 7248 TIP3 OH2 OT -0.834 15.9994 0 + 20976 WT1 7248 TIP3 H1 HT 0.417 1.008 0 + 20977 WT1 7248 TIP3 H2 HT 0.417 1.008 0 + 20978 WT1 7249 TIP3 OH2 OT -0.834 15.9994 0 + 20979 WT1 7249 TIP3 H1 HT 0.417 1.008 0 + 20980 WT1 7249 TIP3 H2 HT 0.417 1.008 0 + 20981 WT1 7250 TIP3 OH2 OT -0.834 15.9994 0 + 20982 WT1 7250 TIP3 H1 HT 0.417 1.008 0 + 20983 WT1 7250 TIP3 H2 HT 0.417 1.008 0 + 20984 WT1 7251 TIP3 OH2 OT -0.834 15.9994 0 + 20985 WT1 7251 TIP3 H1 HT 0.417 1.008 0 + 20986 WT1 7251 TIP3 H2 HT 0.417 1.008 0 + 20987 WT1 7253 TIP3 OH2 OT -0.834 15.9994 0 + 20988 WT1 7253 TIP3 H1 HT 0.417 1.008 0 + 20989 WT1 7253 TIP3 H2 HT 0.417 1.008 0 + 20990 WT1 7254 TIP3 OH2 OT -0.834 15.9994 0 + 20991 WT1 7254 TIP3 H1 HT 0.417 1.008 0 + 20992 WT1 7254 TIP3 H2 HT 0.417 1.008 0 + 20993 WT1 7255 TIP3 OH2 OT -0.834 15.9994 0 + 20994 WT1 7255 TIP3 H1 HT 0.417 1.008 0 + 20995 WT1 7255 TIP3 H2 HT 0.417 1.008 0 + 20996 WT1 7256 TIP3 OH2 OT -0.834 15.9994 0 + 20997 WT1 7256 TIP3 H1 HT 0.417 1.008 0 + 20998 WT1 7256 TIP3 H2 HT 0.417 1.008 0 + 20999 WT1 7257 TIP3 OH2 OT -0.834 15.9994 0 + 21000 WT1 7257 TIP3 H1 HT 0.417 1.008 0 + 21001 WT1 7257 TIP3 H2 HT 0.417 1.008 0 + 21002 WT1 7258 TIP3 OH2 OT -0.834 15.9994 0 + 21003 WT1 7258 TIP3 H1 HT 0.417 1.008 0 + 21004 WT1 7258 TIP3 H2 HT 0.417 1.008 0 + 21005 WT1 7259 TIP3 OH2 OT -0.834 15.9994 0 + 21006 WT1 7259 TIP3 H1 HT 0.417 1.008 0 + 21007 WT1 7259 TIP3 H2 HT 0.417 1.008 0 + 21008 WT1 7260 TIP3 OH2 OT -0.834 15.9994 0 + 21009 WT1 7260 TIP3 H1 HT 0.417 1.008 0 + 21010 WT1 7260 TIP3 H2 HT 0.417 1.008 0 + 21011 WT1 7261 TIP3 OH2 OT -0.834 15.9994 0 + 21012 WT1 7261 TIP3 H1 HT 0.417 1.008 0 + 21013 WT1 7261 TIP3 H2 HT 0.417 1.008 0 + 21014 WT1 7263 TIP3 OH2 OT -0.834 15.9994 0 + 21015 WT1 7263 TIP3 H1 HT 0.417 1.008 0 + 21016 WT1 7263 TIP3 H2 HT 0.417 1.008 0 + 21017 WT1 7264 TIP3 OH2 OT -0.834 15.9994 0 + 21018 WT1 7264 TIP3 H1 HT 0.417 1.008 0 + 21019 WT1 7264 TIP3 H2 HT 0.417 1.008 0 + 21020 WT1 7265 TIP3 OH2 OT -0.834 15.9994 0 + 21021 WT1 7265 TIP3 H1 HT 0.417 1.008 0 + 21022 WT1 7265 TIP3 H2 HT 0.417 1.008 0 + 21023 WT1 7266 TIP3 OH2 OT -0.834 15.9994 0 + 21024 WT1 7266 TIP3 H1 HT 0.417 1.008 0 + 21025 WT1 7266 TIP3 H2 HT 0.417 1.008 0 + 21026 WT1 7267 TIP3 OH2 OT -0.834 15.9994 0 + 21027 WT1 7267 TIP3 H1 HT 0.417 1.008 0 + 21028 WT1 7267 TIP3 H2 HT 0.417 1.008 0 + 21029 WT1 7268 TIP3 OH2 OT -0.834 15.9994 0 + 21030 WT1 7268 TIP3 H1 HT 0.417 1.008 0 + 21031 WT1 7268 TIP3 H2 HT 0.417 1.008 0 + 21032 WT1 7269 TIP3 OH2 OT -0.834 15.9994 0 + 21033 WT1 7269 TIP3 H1 HT 0.417 1.008 0 + 21034 WT1 7269 TIP3 H2 HT 0.417 1.008 0 + 21035 WT1 7270 TIP3 OH2 OT -0.834 15.9994 0 + 21036 WT1 7270 TIP3 H1 HT 0.417 1.008 0 + 21037 WT1 7270 TIP3 H2 HT 0.417 1.008 0 + 21038 WT1 7271 TIP3 OH2 OT -0.834 15.9994 0 + 21039 WT1 7271 TIP3 H1 HT 0.417 1.008 0 + 21040 WT1 7271 TIP3 H2 HT 0.417 1.008 0 + 21041 WT1 7272 TIP3 OH2 OT -0.834 15.9994 0 + 21042 WT1 7272 TIP3 H1 HT 0.417 1.008 0 + 21043 WT1 7272 TIP3 H2 HT 0.417 1.008 0 + 21044 WT1 7273 TIP3 OH2 OT -0.834 15.9994 0 + 21045 WT1 7273 TIP3 H1 HT 0.417 1.008 0 + 21046 WT1 7273 TIP3 H2 HT 0.417 1.008 0 + 21047 WT1 7275 TIP3 OH2 OT -0.834 15.9994 0 + 21048 WT1 7275 TIP3 H1 HT 0.417 1.008 0 + 21049 WT1 7275 TIP3 H2 HT 0.417 1.008 0 + 21050 WT1 7276 TIP3 OH2 OT -0.834 15.9994 0 + 21051 WT1 7276 TIP3 H1 HT 0.417 1.008 0 + 21052 WT1 7276 TIP3 H2 HT 0.417 1.008 0 + 21053 WT1 7277 TIP3 OH2 OT -0.834 15.9994 0 + 21054 WT1 7277 TIP3 H1 HT 0.417 1.008 0 + 21055 WT1 7277 TIP3 H2 HT 0.417 1.008 0 + 21056 WT1 7278 TIP3 OH2 OT -0.834 15.9994 0 + 21057 WT1 7278 TIP3 H1 HT 0.417 1.008 0 + 21058 WT1 7278 TIP3 H2 HT 0.417 1.008 0 + 21059 WT1 7279 TIP3 OH2 OT -0.834 15.9994 0 + 21060 WT1 7279 TIP3 H1 HT 0.417 1.008 0 + 21061 WT1 7279 TIP3 H2 HT 0.417 1.008 0 + 21062 WT1 7280 TIP3 OH2 OT -0.834 15.9994 0 + 21063 WT1 7280 TIP3 H1 HT 0.417 1.008 0 + 21064 WT1 7280 TIP3 H2 HT 0.417 1.008 0 + 21065 WT1 7281 TIP3 OH2 OT -0.834 15.9994 0 + 21066 WT1 7281 TIP3 H1 HT 0.417 1.008 0 + 21067 WT1 7281 TIP3 H2 HT 0.417 1.008 0 + 21068 WT1 7282 TIP3 OH2 OT -0.834 15.9994 0 + 21069 WT1 7282 TIP3 H1 HT 0.417 1.008 0 + 21070 WT1 7282 TIP3 H2 HT 0.417 1.008 0 + 21071 WT1 7283 TIP3 OH2 OT -0.834 15.9994 0 + 21072 WT1 7283 TIP3 H1 HT 0.417 1.008 0 + 21073 WT1 7283 TIP3 H2 HT 0.417 1.008 0 + 21074 WT1 7284 TIP3 OH2 OT -0.834 15.9994 0 + 21075 WT1 7284 TIP3 H1 HT 0.417 1.008 0 + 21076 WT1 7284 TIP3 H2 HT 0.417 1.008 0 + 21077 WT1 7285 TIP3 OH2 OT -0.834 15.9994 0 + 21078 WT1 7285 TIP3 H1 HT 0.417 1.008 0 + 21079 WT1 7285 TIP3 H2 HT 0.417 1.008 0 + 21080 WT1 7286 TIP3 OH2 OT -0.834 15.9994 0 + 21081 WT1 7286 TIP3 H1 HT 0.417 1.008 0 + 21082 WT1 7286 TIP3 H2 HT 0.417 1.008 0 + 21083 WT1 7287 TIP3 OH2 OT -0.834 15.9994 0 + 21084 WT1 7287 TIP3 H1 HT 0.417 1.008 0 + 21085 WT1 7287 TIP3 H2 HT 0.417 1.008 0 + 21086 WT1 7288 TIP3 OH2 OT -0.834 15.9994 0 + 21087 WT1 7288 TIP3 H1 HT 0.417 1.008 0 + 21088 WT1 7288 TIP3 H2 HT 0.417 1.008 0 + 21089 WT1 7289 TIP3 OH2 OT -0.834 15.9994 0 + 21090 WT1 7289 TIP3 H1 HT 0.417 1.008 0 + 21091 WT1 7289 TIP3 H2 HT 0.417 1.008 0 + 21092 WT1 7290 TIP3 OH2 OT -0.834 15.9994 0 + 21093 WT1 7290 TIP3 H1 HT 0.417 1.008 0 + 21094 WT1 7290 TIP3 H2 HT 0.417 1.008 0 + 21095 WT1 7291 TIP3 OH2 OT -0.834 15.9994 0 + 21096 WT1 7291 TIP3 H1 HT 0.417 1.008 0 + 21097 WT1 7291 TIP3 H2 HT 0.417 1.008 0 + 21098 WT1 7292 TIP3 OH2 OT -0.834 15.9994 0 + 21099 WT1 7292 TIP3 H1 HT 0.417 1.008 0 + 21100 WT1 7292 TIP3 H2 HT 0.417 1.008 0 + 21101 WT1 7293 TIP3 OH2 OT -0.834 15.9994 0 + 21102 WT1 7293 TIP3 H1 HT 0.417 1.008 0 + 21103 WT1 7293 TIP3 H2 HT 0.417 1.008 0 + 21104 WT1 7294 TIP3 OH2 OT -0.834 15.9994 0 + 21105 WT1 7294 TIP3 H1 HT 0.417 1.008 0 + 21106 WT1 7294 TIP3 H2 HT 0.417 1.008 0 + 21107 WT1 7295 TIP3 OH2 OT -0.834 15.9994 0 + 21108 WT1 7295 TIP3 H1 HT 0.417 1.008 0 + 21109 WT1 7295 TIP3 H2 HT 0.417 1.008 0 + 21110 WT1 7297 TIP3 OH2 OT -0.834 15.9994 0 + 21111 WT1 7297 TIP3 H1 HT 0.417 1.008 0 + 21112 WT1 7297 TIP3 H2 HT 0.417 1.008 0 + 21113 WT1 7299 TIP3 OH2 OT -0.834 15.9994 0 + 21114 WT1 7299 TIP3 H1 HT 0.417 1.008 0 + 21115 WT1 7299 TIP3 H2 HT 0.417 1.008 0 + 21116 WT1 7301 TIP3 OH2 OT -0.834 15.9994 0 + 21117 WT1 7301 TIP3 H1 HT 0.417 1.008 0 + 21118 WT1 7301 TIP3 H2 HT 0.417 1.008 0 + 21119 WT1 7304 TIP3 OH2 OT -0.834 15.9994 0 + 21120 WT1 7304 TIP3 H1 HT 0.417 1.008 0 + 21121 WT1 7304 TIP3 H2 HT 0.417 1.008 0 + 21122 WT1 7306 TIP3 OH2 OT -0.834 15.9994 0 + 21123 WT1 7306 TIP3 H1 HT 0.417 1.008 0 + 21124 WT1 7306 TIP3 H2 HT 0.417 1.008 0 + 21125 WT1 7307 TIP3 OH2 OT -0.834 15.9994 0 + 21126 WT1 7307 TIP3 H1 HT 0.417 1.008 0 + 21127 WT1 7307 TIP3 H2 HT 0.417 1.008 0 + 21128 WT1 7309 TIP3 OH2 OT -0.834 15.9994 0 + 21129 WT1 7309 TIP3 H1 HT 0.417 1.008 0 + 21130 WT1 7309 TIP3 H2 HT 0.417 1.008 0 + 21131 WT1 7310 TIP3 OH2 OT -0.834 15.9994 0 + 21132 WT1 7310 TIP3 H1 HT 0.417 1.008 0 + 21133 WT1 7310 TIP3 H2 HT 0.417 1.008 0 + 21134 WT1 7311 TIP3 OH2 OT -0.834 15.9994 0 + 21135 WT1 7311 TIP3 H1 HT 0.417 1.008 0 + 21136 WT1 7311 TIP3 H2 HT 0.417 1.008 0 + 21137 WT1 7312 TIP3 OH2 OT -0.834 15.9994 0 + 21138 WT1 7312 TIP3 H1 HT 0.417 1.008 0 + 21139 WT1 7312 TIP3 H2 HT 0.417 1.008 0 + 21140 WT1 7313 TIP3 OH2 OT -0.834 15.9994 0 + 21141 WT1 7313 TIP3 H1 HT 0.417 1.008 0 + 21142 WT1 7313 TIP3 H2 HT 0.417 1.008 0 + 21143 WT1 7314 TIP3 OH2 OT -0.834 15.9994 0 + 21144 WT1 7314 TIP3 H1 HT 0.417 1.008 0 + 21145 WT1 7314 TIP3 H2 HT 0.417 1.008 0 + 21146 WT1 7315 TIP3 OH2 OT -0.834 15.9994 0 + 21147 WT1 7315 TIP3 H1 HT 0.417 1.008 0 + 21148 WT1 7315 TIP3 H2 HT 0.417 1.008 0 + 21149 WT1 7318 TIP3 OH2 OT -0.834 15.9994 0 + 21150 WT1 7318 TIP3 H1 HT 0.417 1.008 0 + 21151 WT1 7318 TIP3 H2 HT 0.417 1.008 0 + 21152 WT1 7319 TIP3 OH2 OT -0.834 15.9994 0 + 21153 WT1 7319 TIP3 H1 HT 0.417 1.008 0 + 21154 WT1 7319 TIP3 H2 HT 0.417 1.008 0 + 21155 WT1 7320 TIP3 OH2 OT -0.834 15.9994 0 + 21156 WT1 7320 TIP3 H1 HT 0.417 1.008 0 + 21157 WT1 7320 TIP3 H2 HT 0.417 1.008 0 + 21158 WT1 7321 TIP3 OH2 OT -0.834 15.9994 0 + 21159 WT1 7321 TIP3 H1 HT 0.417 1.008 0 + 21160 WT1 7321 TIP3 H2 HT 0.417 1.008 0 + 21161 WT1 7322 TIP3 OH2 OT -0.834 15.9994 0 + 21162 WT1 7322 TIP3 H1 HT 0.417 1.008 0 + 21163 WT1 7322 TIP3 H2 HT 0.417 1.008 0 + 21164 WT1 7323 TIP3 OH2 OT -0.834 15.9994 0 + 21165 WT1 7323 TIP3 H1 HT 0.417 1.008 0 + 21166 WT1 7323 TIP3 H2 HT 0.417 1.008 0 + 21167 WT1 7325 TIP3 OH2 OT -0.834 15.9994 0 + 21168 WT1 7325 TIP3 H1 HT 0.417 1.008 0 + 21169 WT1 7325 TIP3 H2 HT 0.417 1.008 0 + 21170 WT1 7327 TIP3 OH2 OT -0.834 15.9994 0 + 21171 WT1 7327 TIP3 H1 HT 0.417 1.008 0 + 21172 WT1 7327 TIP3 H2 HT 0.417 1.008 0 + 21173 WT1 7328 TIP3 OH2 OT -0.834 15.9994 0 + 21174 WT1 7328 TIP3 H1 HT 0.417 1.008 0 + 21175 WT1 7328 TIP3 H2 HT 0.417 1.008 0 + 21176 WT1 7329 TIP3 OH2 OT -0.834 15.9994 0 + 21177 WT1 7329 TIP3 H1 HT 0.417 1.008 0 + 21178 WT1 7329 TIP3 H2 HT 0.417 1.008 0 + 21179 WT1 7330 TIP3 OH2 OT -0.834 15.9994 0 + 21180 WT1 7330 TIP3 H1 HT 0.417 1.008 0 + 21181 WT1 7330 TIP3 H2 HT 0.417 1.008 0 + 21182 WT1 7331 TIP3 OH2 OT -0.834 15.9994 0 + 21183 WT1 7331 TIP3 H1 HT 0.417 1.008 0 + 21184 WT1 7331 TIP3 H2 HT 0.417 1.008 0 + 21185 WT1 7332 TIP3 OH2 OT -0.834 15.9994 0 + 21186 WT1 7332 TIP3 H1 HT 0.417 1.008 0 + 21187 WT1 7332 TIP3 H2 HT 0.417 1.008 0 + 21188 WT1 7333 TIP3 OH2 OT -0.834 15.9994 0 + 21189 WT1 7333 TIP3 H1 HT 0.417 1.008 0 + 21190 WT1 7333 TIP3 H2 HT 0.417 1.008 0 + 21191 WT1 7334 TIP3 OH2 OT -0.834 15.9994 0 + 21192 WT1 7334 TIP3 H1 HT 0.417 1.008 0 + 21193 WT1 7334 TIP3 H2 HT 0.417 1.008 0 + 21194 WT1 7335 TIP3 OH2 OT -0.834 15.9994 0 + 21195 WT1 7335 TIP3 H1 HT 0.417 1.008 0 + 21196 WT1 7335 TIP3 H2 HT 0.417 1.008 0 + 21197 WT1 7336 TIP3 OH2 OT -0.834 15.9994 0 + 21198 WT1 7336 TIP3 H1 HT 0.417 1.008 0 + 21199 WT1 7336 TIP3 H2 HT 0.417 1.008 0 + 21200 WT1 7337 TIP3 OH2 OT -0.834 15.9994 0 + 21201 WT1 7337 TIP3 H1 HT 0.417 1.008 0 + 21202 WT1 7337 TIP3 H2 HT 0.417 1.008 0 + 21203 WT1 7338 TIP3 OH2 OT -0.834 15.9994 0 + 21204 WT1 7338 TIP3 H1 HT 0.417 1.008 0 + 21205 WT1 7338 TIP3 H2 HT 0.417 1.008 0 + 21206 WT1 7339 TIP3 OH2 OT -0.834 15.9994 0 + 21207 WT1 7339 TIP3 H1 HT 0.417 1.008 0 + 21208 WT1 7339 TIP3 H2 HT 0.417 1.008 0 + 21209 WT1 7340 TIP3 OH2 OT -0.834 15.9994 0 + 21210 WT1 7340 TIP3 H1 HT 0.417 1.008 0 + 21211 WT1 7340 TIP3 H2 HT 0.417 1.008 0 + 21212 WT1 7341 TIP3 OH2 OT -0.834 15.9994 0 + 21213 WT1 7341 TIP3 H1 HT 0.417 1.008 0 + 21214 WT1 7341 TIP3 H2 HT 0.417 1.008 0 + 21215 WT1 7342 TIP3 OH2 OT -0.834 15.9994 0 + 21216 WT1 7342 TIP3 H1 HT 0.417 1.008 0 + 21217 WT1 7342 TIP3 H2 HT 0.417 1.008 0 + 21218 WT1 7343 TIP3 OH2 OT -0.834 15.9994 0 + 21219 WT1 7343 TIP3 H1 HT 0.417 1.008 0 + 21220 WT1 7343 TIP3 H2 HT 0.417 1.008 0 + 21221 WT1 7344 TIP3 OH2 OT -0.834 15.9994 0 + 21222 WT1 7344 TIP3 H1 HT 0.417 1.008 0 + 21223 WT1 7344 TIP3 H2 HT 0.417 1.008 0 + 21224 WT1 7345 TIP3 OH2 OT -0.834 15.9994 0 + 21225 WT1 7345 TIP3 H1 HT 0.417 1.008 0 + 21226 WT1 7345 TIP3 H2 HT 0.417 1.008 0 + 21227 WT1 7346 TIP3 OH2 OT -0.834 15.9994 0 + 21228 WT1 7346 TIP3 H1 HT 0.417 1.008 0 + 21229 WT1 7346 TIP3 H2 HT 0.417 1.008 0 + 21230 WT1 7347 TIP3 OH2 OT -0.834 15.9994 0 + 21231 WT1 7347 TIP3 H1 HT 0.417 1.008 0 + 21232 WT1 7347 TIP3 H2 HT 0.417 1.008 0 + 21233 WT1 7348 TIP3 OH2 OT -0.834 15.9994 0 + 21234 WT1 7348 TIP3 H1 HT 0.417 1.008 0 + 21235 WT1 7348 TIP3 H2 HT 0.417 1.008 0 + 21236 WT1 7350 TIP3 OH2 OT -0.834 15.9994 0 + 21237 WT1 7350 TIP3 H1 HT 0.417 1.008 0 + 21238 WT1 7350 TIP3 H2 HT 0.417 1.008 0 + 21239 WT1 7351 TIP3 OH2 OT -0.834 15.9994 0 + 21240 WT1 7351 TIP3 H1 HT 0.417 1.008 0 + 21241 WT1 7351 TIP3 H2 HT 0.417 1.008 0 + 21242 WT1 7353 TIP3 OH2 OT -0.834 15.9994 0 + 21243 WT1 7353 TIP3 H1 HT 0.417 1.008 0 + 21244 WT1 7353 TIP3 H2 HT 0.417 1.008 0 + 21245 WT1 7354 TIP3 OH2 OT -0.834 15.9994 0 + 21246 WT1 7354 TIP3 H1 HT 0.417 1.008 0 + 21247 WT1 7354 TIP3 H2 HT 0.417 1.008 0 + 21248 WT1 7355 TIP3 OH2 OT -0.834 15.9994 0 + 21249 WT1 7355 TIP3 H1 HT 0.417 1.008 0 + 21250 WT1 7355 TIP3 H2 HT 0.417 1.008 0 + 21251 WT1 7356 TIP3 OH2 OT -0.834 15.9994 0 + 21252 WT1 7356 TIP3 H1 HT 0.417 1.008 0 + 21253 WT1 7356 TIP3 H2 HT 0.417 1.008 0 + 21254 WT1 7357 TIP3 OH2 OT -0.834 15.9994 0 + 21255 WT1 7357 TIP3 H1 HT 0.417 1.008 0 + 21256 WT1 7357 TIP3 H2 HT 0.417 1.008 0 + 21257 WT1 7358 TIP3 OH2 OT -0.834 15.9994 0 + 21258 WT1 7358 TIP3 H1 HT 0.417 1.008 0 + 21259 WT1 7358 TIP3 H2 HT 0.417 1.008 0 + 21260 WT1 7359 TIP3 OH2 OT -0.834 15.9994 0 + 21261 WT1 7359 TIP3 H1 HT 0.417 1.008 0 + 21262 WT1 7359 TIP3 H2 HT 0.417 1.008 0 + 21263 WT1 7360 TIP3 OH2 OT -0.834 15.9994 0 + 21264 WT1 7360 TIP3 H1 HT 0.417 1.008 0 + 21265 WT1 7360 TIP3 H2 HT 0.417 1.008 0 + 21266 WT1 7362 TIP3 OH2 OT -0.834 15.9994 0 + 21267 WT1 7362 TIP3 H1 HT 0.417 1.008 0 + 21268 WT1 7362 TIP3 H2 HT 0.417 1.008 0 + 21269 WT1 7363 TIP3 OH2 OT -0.834 15.9994 0 + 21270 WT1 7363 TIP3 H1 HT 0.417 1.008 0 + 21271 WT1 7363 TIP3 H2 HT 0.417 1.008 0 + 21272 WT1 7364 TIP3 OH2 OT -0.834 15.9994 0 + 21273 WT1 7364 TIP3 H1 HT 0.417 1.008 0 + 21274 WT1 7364 TIP3 H2 HT 0.417 1.008 0 + 21275 WT1 7365 TIP3 OH2 OT -0.834 15.9994 0 + 21276 WT1 7365 TIP3 H1 HT 0.417 1.008 0 + 21277 WT1 7365 TIP3 H2 HT 0.417 1.008 0 + 21278 WT1 7366 TIP3 OH2 OT -0.834 15.9994 0 + 21279 WT1 7366 TIP3 H1 HT 0.417 1.008 0 + 21280 WT1 7366 TIP3 H2 HT 0.417 1.008 0 + 21281 WT1 7367 TIP3 OH2 OT -0.834 15.9994 0 + 21282 WT1 7367 TIP3 H1 HT 0.417 1.008 0 + 21283 WT1 7367 TIP3 H2 HT 0.417 1.008 0 + 21284 WT1 7368 TIP3 OH2 OT -0.834 15.9994 0 + 21285 WT1 7368 TIP3 H1 HT 0.417 1.008 0 + 21286 WT1 7368 TIP3 H2 HT 0.417 1.008 0 + 21287 WT1 7369 TIP3 OH2 OT -0.834 15.9994 0 + 21288 WT1 7369 TIP3 H1 HT 0.417 1.008 0 + 21289 WT1 7369 TIP3 H2 HT 0.417 1.008 0 + 21290 WT1 7370 TIP3 OH2 OT -0.834 15.9994 0 + 21291 WT1 7370 TIP3 H1 HT 0.417 1.008 0 + 21292 WT1 7370 TIP3 H2 HT 0.417 1.008 0 + 21293 WT1 7371 TIP3 OH2 OT -0.834 15.9994 0 + 21294 WT1 7371 TIP3 H1 HT 0.417 1.008 0 + 21295 WT1 7371 TIP3 H2 HT 0.417 1.008 0 + 21296 WT1 7372 TIP3 OH2 OT -0.834 15.9994 0 + 21297 WT1 7372 TIP3 H1 HT 0.417 1.008 0 + 21298 WT1 7372 TIP3 H2 HT 0.417 1.008 0 + 21299 WT1 7373 TIP3 OH2 OT -0.834 15.9994 0 + 21300 WT1 7373 TIP3 H1 HT 0.417 1.008 0 + 21301 WT1 7373 TIP3 H2 HT 0.417 1.008 0 + 21302 WT1 7374 TIP3 OH2 OT -0.834 15.9994 0 + 21303 WT1 7374 TIP3 H1 HT 0.417 1.008 0 + 21304 WT1 7374 TIP3 H2 HT 0.417 1.008 0 + 21305 WT1 7375 TIP3 OH2 OT -0.834 15.9994 0 + 21306 WT1 7375 TIP3 H1 HT 0.417 1.008 0 + 21307 WT1 7375 TIP3 H2 HT 0.417 1.008 0 + 21308 WT1 7376 TIP3 OH2 OT -0.834 15.9994 0 + 21309 WT1 7376 TIP3 H1 HT 0.417 1.008 0 + 21310 WT1 7376 TIP3 H2 HT 0.417 1.008 0 + 21311 WT1 7377 TIP3 OH2 OT -0.834 15.9994 0 + 21312 WT1 7377 TIP3 H1 HT 0.417 1.008 0 + 21313 WT1 7377 TIP3 H2 HT 0.417 1.008 0 + 21314 WT1 7378 TIP3 OH2 OT -0.834 15.9994 0 + 21315 WT1 7378 TIP3 H1 HT 0.417 1.008 0 + 21316 WT1 7378 TIP3 H2 HT 0.417 1.008 0 + 21317 WT1 7379 TIP3 OH2 OT -0.834 15.9994 0 + 21318 WT1 7379 TIP3 H1 HT 0.417 1.008 0 + 21319 WT1 7379 TIP3 H2 HT 0.417 1.008 0 + 21320 WT1 7380 TIP3 OH2 OT -0.834 15.9994 0 + 21321 WT1 7380 TIP3 H1 HT 0.417 1.008 0 + 21322 WT1 7380 TIP3 H2 HT 0.417 1.008 0 + 21323 WT1 7381 TIP3 OH2 OT -0.834 15.9994 0 + 21324 WT1 7381 TIP3 H1 HT 0.417 1.008 0 + 21325 WT1 7381 TIP3 H2 HT 0.417 1.008 0 + 21326 WT1 7382 TIP3 OH2 OT -0.834 15.9994 0 + 21327 WT1 7382 TIP3 H1 HT 0.417 1.008 0 + 21328 WT1 7382 TIP3 H2 HT 0.417 1.008 0 + 21329 WT1 7383 TIP3 OH2 OT -0.834 15.9994 0 + 21330 WT1 7383 TIP3 H1 HT 0.417 1.008 0 + 21331 WT1 7383 TIP3 H2 HT 0.417 1.008 0 + 21332 WT1 7384 TIP3 OH2 OT -0.834 15.9994 0 + 21333 WT1 7384 TIP3 H1 HT 0.417 1.008 0 + 21334 WT1 7384 TIP3 H2 HT 0.417 1.008 0 + 21335 WT1 7386 TIP3 OH2 OT -0.834 15.9994 0 + 21336 WT1 7386 TIP3 H1 HT 0.417 1.008 0 + 21337 WT1 7386 TIP3 H2 HT 0.417 1.008 0 + 21338 WT1 7387 TIP3 OH2 OT -0.834 15.9994 0 + 21339 WT1 7387 TIP3 H1 HT 0.417 1.008 0 + 21340 WT1 7387 TIP3 H2 HT 0.417 1.008 0 + 21341 WT1 7388 TIP3 OH2 OT -0.834 15.9994 0 + 21342 WT1 7388 TIP3 H1 HT 0.417 1.008 0 + 21343 WT1 7388 TIP3 H2 HT 0.417 1.008 0 + 21344 WT1 7389 TIP3 OH2 OT -0.834 15.9994 0 + 21345 WT1 7389 TIP3 H1 HT 0.417 1.008 0 + 21346 WT1 7389 TIP3 H2 HT 0.417 1.008 0 + 21347 WT1 7390 TIP3 OH2 OT -0.834 15.9994 0 + 21348 WT1 7390 TIP3 H1 HT 0.417 1.008 0 + 21349 WT1 7390 TIP3 H2 HT 0.417 1.008 0 + 21350 WT1 7391 TIP3 OH2 OT -0.834 15.9994 0 + 21351 WT1 7391 TIP3 H1 HT 0.417 1.008 0 + 21352 WT1 7391 TIP3 H2 HT 0.417 1.008 0 + 21353 WT1 7392 TIP3 OH2 OT -0.834 15.9994 0 + 21354 WT1 7392 TIP3 H1 HT 0.417 1.008 0 + 21355 WT1 7392 TIP3 H2 HT 0.417 1.008 0 + 21356 WT1 7393 TIP3 OH2 OT -0.834 15.9994 0 + 21357 WT1 7393 TIP3 H1 HT 0.417 1.008 0 + 21358 WT1 7393 TIP3 H2 HT 0.417 1.008 0 + 21359 WT1 7394 TIP3 OH2 OT -0.834 15.9994 0 + 21360 WT1 7394 TIP3 H1 HT 0.417 1.008 0 + 21361 WT1 7394 TIP3 H2 HT 0.417 1.008 0 + 21362 WT1 7395 TIP3 OH2 OT -0.834 15.9994 0 + 21363 WT1 7395 TIP3 H1 HT 0.417 1.008 0 + 21364 WT1 7395 TIP3 H2 HT 0.417 1.008 0 + 21365 WT1 7396 TIP3 OH2 OT -0.834 15.9994 0 + 21366 WT1 7396 TIP3 H1 HT 0.417 1.008 0 + 21367 WT1 7396 TIP3 H2 HT 0.417 1.008 0 + 21368 WT1 7397 TIP3 OH2 OT -0.834 15.9994 0 + 21369 WT1 7397 TIP3 H1 HT 0.417 1.008 0 + 21370 WT1 7397 TIP3 H2 HT 0.417 1.008 0 + 21371 WT1 7398 TIP3 OH2 OT -0.834 15.9994 0 + 21372 WT1 7398 TIP3 H1 HT 0.417 1.008 0 + 21373 WT1 7398 TIP3 H2 HT 0.417 1.008 0 + 21374 WT1 7399 TIP3 OH2 OT -0.834 15.9994 0 + 21375 WT1 7399 TIP3 H1 HT 0.417 1.008 0 + 21376 WT1 7399 TIP3 H2 HT 0.417 1.008 0 + 21377 WT1 7400 TIP3 OH2 OT -0.834 15.9994 0 + 21378 WT1 7400 TIP3 H1 HT 0.417 1.008 0 + 21379 WT1 7400 TIP3 H2 HT 0.417 1.008 0 + 21380 WT1 7401 TIP3 OH2 OT -0.834 15.9994 0 + 21381 WT1 7401 TIP3 H1 HT 0.417 1.008 0 + 21382 WT1 7401 TIP3 H2 HT 0.417 1.008 0 + 21383 WT1 7402 TIP3 OH2 OT -0.834 15.9994 0 + 21384 WT1 7402 TIP3 H1 HT 0.417 1.008 0 + 21385 WT1 7402 TIP3 H2 HT 0.417 1.008 0 + 21386 WT1 7403 TIP3 OH2 OT -0.834 15.9994 0 + 21387 WT1 7403 TIP3 H1 HT 0.417 1.008 0 + 21388 WT1 7403 TIP3 H2 HT 0.417 1.008 0 + 21389 WT1 7404 TIP3 OH2 OT -0.834 15.9994 0 + 21390 WT1 7404 TIP3 H1 HT 0.417 1.008 0 + 21391 WT1 7404 TIP3 H2 HT 0.417 1.008 0 + 21392 WT1 7406 TIP3 OH2 OT -0.834 15.9994 0 + 21393 WT1 7406 TIP3 H1 HT 0.417 1.008 0 + 21394 WT1 7406 TIP3 H2 HT 0.417 1.008 0 + 21395 WT1 7407 TIP3 OH2 OT -0.834 15.9994 0 + 21396 WT1 7407 TIP3 H1 HT 0.417 1.008 0 + 21397 WT1 7407 TIP3 H2 HT 0.417 1.008 0 + 21398 WT1 7408 TIP3 OH2 OT -0.834 15.9994 0 + 21399 WT1 7408 TIP3 H1 HT 0.417 1.008 0 + 21400 WT1 7408 TIP3 H2 HT 0.417 1.008 0 + 21401 WT1 7409 TIP3 OH2 OT -0.834 15.9994 0 + 21402 WT1 7409 TIP3 H1 HT 0.417 1.008 0 + 21403 WT1 7409 TIP3 H2 HT 0.417 1.008 0 + 21404 WT1 7410 TIP3 OH2 OT -0.834 15.9994 0 + 21405 WT1 7410 TIP3 H1 HT 0.417 1.008 0 + 21406 WT1 7410 TIP3 H2 HT 0.417 1.008 0 + 21407 WT1 7411 TIP3 OH2 OT -0.834 15.9994 0 + 21408 WT1 7411 TIP3 H1 HT 0.417 1.008 0 + 21409 WT1 7411 TIP3 H2 HT 0.417 1.008 0 + 21410 WT1 7412 TIP3 OH2 OT -0.834 15.9994 0 + 21411 WT1 7412 TIP3 H1 HT 0.417 1.008 0 + 21412 WT1 7412 TIP3 H2 HT 0.417 1.008 0 + 21413 WT1 7413 TIP3 OH2 OT -0.834 15.9994 0 + 21414 WT1 7413 TIP3 H1 HT 0.417 1.008 0 + 21415 WT1 7413 TIP3 H2 HT 0.417 1.008 0 + 21416 WT1 7414 TIP3 OH2 OT -0.834 15.9994 0 + 21417 WT1 7414 TIP3 H1 HT 0.417 1.008 0 + 21418 WT1 7414 TIP3 H2 HT 0.417 1.008 0 + 21419 WT1 7415 TIP3 OH2 OT -0.834 15.9994 0 + 21420 WT1 7415 TIP3 H1 HT 0.417 1.008 0 + 21421 WT1 7415 TIP3 H2 HT 0.417 1.008 0 + 21422 WT1 7416 TIP3 OH2 OT -0.834 15.9994 0 + 21423 WT1 7416 TIP3 H1 HT 0.417 1.008 0 + 21424 WT1 7416 TIP3 H2 HT 0.417 1.008 0 + 21425 WT1 7417 TIP3 OH2 OT -0.834 15.9994 0 + 21426 WT1 7417 TIP3 H1 HT 0.417 1.008 0 + 21427 WT1 7417 TIP3 H2 HT 0.417 1.008 0 + 21428 WT1 7418 TIP3 OH2 OT -0.834 15.9994 0 + 21429 WT1 7418 TIP3 H1 HT 0.417 1.008 0 + 21430 WT1 7418 TIP3 H2 HT 0.417 1.008 0 + 21431 WT1 7419 TIP3 OH2 OT -0.834 15.9994 0 + 21432 WT1 7419 TIP3 H1 HT 0.417 1.008 0 + 21433 WT1 7419 TIP3 H2 HT 0.417 1.008 0 + 21434 WT1 7420 TIP3 OH2 OT -0.834 15.9994 0 + 21435 WT1 7420 TIP3 H1 HT 0.417 1.008 0 + 21436 WT1 7420 TIP3 H2 HT 0.417 1.008 0 + 21437 WT1 7421 TIP3 OH2 OT -0.834 15.9994 0 + 21438 WT1 7421 TIP3 H1 HT 0.417 1.008 0 + 21439 WT1 7421 TIP3 H2 HT 0.417 1.008 0 + 21440 WT1 7422 TIP3 OH2 OT -0.834 15.9994 0 + 21441 WT1 7422 TIP3 H1 HT 0.417 1.008 0 + 21442 WT1 7422 TIP3 H2 HT 0.417 1.008 0 + 21443 WT1 7423 TIP3 OH2 OT -0.834 15.9994 0 + 21444 WT1 7423 TIP3 H1 HT 0.417 1.008 0 + 21445 WT1 7423 TIP3 H2 HT 0.417 1.008 0 + 21446 WT1 7424 TIP3 OH2 OT -0.834 15.9994 0 + 21447 WT1 7424 TIP3 H1 HT 0.417 1.008 0 + 21448 WT1 7424 TIP3 H2 HT 0.417 1.008 0 + 21449 WT1 7425 TIP3 OH2 OT -0.834 15.9994 0 + 21450 WT1 7425 TIP3 H1 HT 0.417 1.008 0 + 21451 WT1 7425 TIP3 H2 HT 0.417 1.008 0 + 21452 WT1 7426 TIP3 OH2 OT -0.834 15.9994 0 + 21453 WT1 7426 TIP3 H1 HT 0.417 1.008 0 + 21454 WT1 7426 TIP3 H2 HT 0.417 1.008 0 + 21455 WT1 7427 TIP3 OH2 OT -0.834 15.9994 0 + 21456 WT1 7427 TIP3 H1 HT 0.417 1.008 0 + 21457 WT1 7427 TIP3 H2 HT 0.417 1.008 0 + 21458 WT1 7428 TIP3 OH2 OT -0.834 15.9994 0 + 21459 WT1 7428 TIP3 H1 HT 0.417 1.008 0 + 21460 WT1 7428 TIP3 H2 HT 0.417 1.008 0 + 21461 WT1 7429 TIP3 OH2 OT -0.834 15.9994 0 + 21462 WT1 7429 TIP3 H1 HT 0.417 1.008 0 + 21463 WT1 7429 TIP3 H2 HT 0.417 1.008 0 + 21464 WT1 7430 TIP3 OH2 OT -0.834 15.9994 0 + 21465 WT1 7430 TIP3 H1 HT 0.417 1.008 0 + 21466 WT1 7430 TIP3 H2 HT 0.417 1.008 0 + 21467 WT1 7431 TIP3 OH2 OT -0.834 15.9994 0 + 21468 WT1 7431 TIP3 H1 HT 0.417 1.008 0 + 21469 WT1 7431 TIP3 H2 HT 0.417 1.008 0 + 21470 WT1 7432 TIP3 OH2 OT -0.834 15.9994 0 + 21471 WT1 7432 TIP3 H1 HT 0.417 1.008 0 + 21472 WT1 7432 TIP3 H2 HT 0.417 1.008 0 + 21473 WT1 7433 TIP3 OH2 OT -0.834 15.9994 0 + 21474 WT1 7433 TIP3 H1 HT 0.417 1.008 0 + 21475 WT1 7433 TIP3 H2 HT 0.417 1.008 0 + 21476 WT1 7434 TIP3 OH2 OT -0.834 15.9994 0 + 21477 WT1 7434 TIP3 H1 HT 0.417 1.008 0 + 21478 WT1 7434 TIP3 H2 HT 0.417 1.008 0 + 21479 WT1 7435 TIP3 OH2 OT -0.834 15.9994 0 + 21480 WT1 7435 TIP3 H1 HT 0.417 1.008 0 + 21481 WT1 7435 TIP3 H2 HT 0.417 1.008 0 + 21482 WT1 7436 TIP3 OH2 OT -0.834 15.9994 0 + 21483 WT1 7436 TIP3 H1 HT 0.417 1.008 0 + 21484 WT1 7436 TIP3 H2 HT 0.417 1.008 0 + 21485 WT1 7437 TIP3 OH2 OT -0.834 15.9994 0 + 21486 WT1 7437 TIP3 H1 HT 0.417 1.008 0 + 21487 WT1 7437 TIP3 H2 HT 0.417 1.008 0 + 21488 WT1 7438 TIP3 OH2 OT -0.834 15.9994 0 + 21489 WT1 7438 TIP3 H1 HT 0.417 1.008 0 + 21490 WT1 7438 TIP3 H2 HT 0.417 1.008 0 + 21491 WT1 7439 TIP3 OH2 OT -0.834 15.9994 0 + 21492 WT1 7439 TIP3 H1 HT 0.417 1.008 0 + 21493 WT1 7439 TIP3 H2 HT 0.417 1.008 0 + 21494 WT1 7440 TIP3 OH2 OT -0.834 15.9994 0 + 21495 WT1 7440 TIP3 H1 HT 0.417 1.008 0 + 21496 WT1 7440 TIP3 H2 HT 0.417 1.008 0 + 21497 WT1 7441 TIP3 OH2 OT -0.834 15.9994 0 + 21498 WT1 7441 TIP3 H1 HT 0.417 1.008 0 + 21499 WT1 7441 TIP3 H2 HT 0.417 1.008 0 + 21500 WT1 7442 TIP3 OH2 OT -0.834 15.9994 0 + 21501 WT1 7442 TIP3 H1 HT 0.417 1.008 0 + 21502 WT1 7442 TIP3 H2 HT 0.417 1.008 0 + 21503 WT1 7443 TIP3 OH2 OT -0.834 15.9994 0 + 21504 WT1 7443 TIP3 H1 HT 0.417 1.008 0 + 21505 WT1 7443 TIP3 H2 HT 0.417 1.008 0 + 21506 WT1 7445 TIP3 OH2 OT -0.834 15.9994 0 + 21507 WT1 7445 TIP3 H1 HT 0.417 1.008 0 + 21508 WT1 7445 TIP3 H2 HT 0.417 1.008 0 + 21509 WT1 7446 TIP3 OH2 OT -0.834 15.9994 0 + 21510 WT1 7446 TIP3 H1 HT 0.417 1.008 0 + 21511 WT1 7446 TIP3 H2 HT 0.417 1.008 0 + 21512 WT1 7447 TIP3 OH2 OT -0.834 15.9994 0 + 21513 WT1 7447 TIP3 H1 HT 0.417 1.008 0 + 21514 WT1 7447 TIP3 H2 HT 0.417 1.008 0 + 21515 WT1 7448 TIP3 OH2 OT -0.834 15.9994 0 + 21516 WT1 7448 TIP3 H1 HT 0.417 1.008 0 + 21517 WT1 7448 TIP3 H2 HT 0.417 1.008 0 + 21518 WT1 7449 TIP3 OH2 OT -0.834 15.9994 0 + 21519 WT1 7449 TIP3 H1 HT 0.417 1.008 0 + 21520 WT1 7449 TIP3 H2 HT 0.417 1.008 0 + 21521 WT1 7450 TIP3 OH2 OT -0.834 15.9994 0 + 21522 WT1 7450 TIP3 H1 HT 0.417 1.008 0 + 21523 WT1 7450 TIP3 H2 HT 0.417 1.008 0 + 21524 WT1 7451 TIP3 OH2 OT -0.834 15.9994 0 + 21525 WT1 7451 TIP3 H1 HT 0.417 1.008 0 + 21526 WT1 7451 TIP3 H2 HT 0.417 1.008 0 + 21527 WT1 7452 TIP3 OH2 OT -0.834 15.9994 0 + 21528 WT1 7452 TIP3 H1 HT 0.417 1.008 0 + 21529 WT1 7452 TIP3 H2 HT 0.417 1.008 0 + 21530 WT1 7453 TIP3 OH2 OT -0.834 15.9994 0 + 21531 WT1 7453 TIP3 H1 HT 0.417 1.008 0 + 21532 WT1 7453 TIP3 H2 HT 0.417 1.008 0 + 21533 WT1 7454 TIP3 OH2 OT -0.834 15.9994 0 + 21534 WT1 7454 TIP3 H1 HT 0.417 1.008 0 + 21535 WT1 7454 TIP3 H2 HT 0.417 1.008 0 + 21536 WT1 7455 TIP3 OH2 OT -0.834 15.9994 0 + 21537 WT1 7455 TIP3 H1 HT 0.417 1.008 0 + 21538 WT1 7455 TIP3 H2 HT 0.417 1.008 0 + 21539 WT1 7456 TIP3 OH2 OT -0.834 15.9994 0 + 21540 WT1 7456 TIP3 H1 HT 0.417 1.008 0 + 21541 WT1 7456 TIP3 H2 HT 0.417 1.008 0 + 21542 WT1 7457 TIP3 OH2 OT -0.834 15.9994 0 + 21543 WT1 7457 TIP3 H1 HT 0.417 1.008 0 + 21544 WT1 7457 TIP3 H2 HT 0.417 1.008 0 + 21545 WT1 7458 TIP3 OH2 OT -0.834 15.9994 0 + 21546 WT1 7458 TIP3 H1 HT 0.417 1.008 0 + 21547 WT1 7458 TIP3 H2 HT 0.417 1.008 0 + 21548 WT1 7459 TIP3 OH2 OT -0.834 15.9994 0 + 21549 WT1 7459 TIP3 H1 HT 0.417 1.008 0 + 21550 WT1 7459 TIP3 H2 HT 0.417 1.008 0 + 21551 WT1 7460 TIP3 OH2 OT -0.834 15.9994 0 + 21552 WT1 7460 TIP3 H1 HT 0.417 1.008 0 + 21553 WT1 7460 TIP3 H2 HT 0.417 1.008 0 + 21554 WT1 7461 TIP3 OH2 OT -0.834 15.9994 0 + 21555 WT1 7461 TIP3 H1 HT 0.417 1.008 0 + 21556 WT1 7461 TIP3 H2 HT 0.417 1.008 0 + 21557 WT1 7462 TIP3 OH2 OT -0.834 15.9994 0 + 21558 WT1 7462 TIP3 H1 HT 0.417 1.008 0 + 21559 WT1 7462 TIP3 H2 HT 0.417 1.008 0 + 21560 WT1 7463 TIP3 OH2 OT -0.834 15.9994 0 + 21561 WT1 7463 TIP3 H1 HT 0.417 1.008 0 + 21562 WT1 7463 TIP3 H2 HT 0.417 1.008 0 + 21563 WT1 7464 TIP3 OH2 OT -0.834 15.9994 0 + 21564 WT1 7464 TIP3 H1 HT 0.417 1.008 0 + 21565 WT1 7464 TIP3 H2 HT 0.417 1.008 0 + 21566 WT1 7465 TIP3 OH2 OT -0.834 15.9994 0 + 21567 WT1 7465 TIP3 H1 HT 0.417 1.008 0 + 21568 WT1 7465 TIP3 H2 HT 0.417 1.008 0 + 21569 WT1 7466 TIP3 OH2 OT -0.834 15.9994 0 + 21570 WT1 7466 TIP3 H1 HT 0.417 1.008 0 + 21571 WT1 7466 TIP3 H2 HT 0.417 1.008 0 + 21572 WT1 7467 TIP3 OH2 OT -0.834 15.9994 0 + 21573 WT1 7467 TIP3 H1 HT 0.417 1.008 0 + 21574 WT1 7467 TIP3 H2 HT 0.417 1.008 0 + 21575 WT1 7468 TIP3 OH2 OT -0.834 15.9994 0 + 21576 WT1 7468 TIP3 H1 HT 0.417 1.008 0 + 21577 WT1 7468 TIP3 H2 HT 0.417 1.008 0 + 21578 WT1 7469 TIP3 OH2 OT -0.834 15.9994 0 + 21579 WT1 7469 TIP3 H1 HT 0.417 1.008 0 + 21580 WT1 7469 TIP3 H2 HT 0.417 1.008 0 + 21581 WT1 7470 TIP3 OH2 OT -0.834 15.9994 0 + 21582 WT1 7470 TIP3 H1 HT 0.417 1.008 0 + 21583 WT1 7470 TIP3 H2 HT 0.417 1.008 0 + 21584 WT1 7471 TIP3 OH2 OT -0.834 15.9994 0 + 21585 WT1 7471 TIP3 H1 HT 0.417 1.008 0 + 21586 WT1 7471 TIP3 H2 HT 0.417 1.008 0 + 21587 WT1 7472 TIP3 OH2 OT -0.834 15.9994 0 + 21588 WT1 7472 TIP3 H1 HT 0.417 1.008 0 + 21589 WT1 7472 TIP3 H2 HT 0.417 1.008 0 + 21590 WT1 7473 TIP3 OH2 OT -0.834 15.9994 0 + 21591 WT1 7473 TIP3 H1 HT 0.417 1.008 0 + 21592 WT1 7473 TIP3 H2 HT 0.417 1.008 0 + 21593 WT1 7474 TIP3 OH2 OT -0.834 15.9994 0 + 21594 WT1 7474 TIP3 H1 HT 0.417 1.008 0 + 21595 WT1 7474 TIP3 H2 HT 0.417 1.008 0 + 21596 WT1 7475 TIP3 OH2 OT -0.834 15.9994 0 + 21597 WT1 7475 TIP3 H1 HT 0.417 1.008 0 + 21598 WT1 7475 TIP3 H2 HT 0.417 1.008 0 + 21599 WT1 7476 TIP3 OH2 OT -0.834 15.9994 0 + 21600 WT1 7476 TIP3 H1 HT 0.417 1.008 0 + 21601 WT1 7476 TIP3 H2 HT 0.417 1.008 0 + 21602 WT1 7477 TIP3 OH2 OT -0.834 15.9994 0 + 21603 WT1 7477 TIP3 H1 HT 0.417 1.008 0 + 21604 WT1 7477 TIP3 H2 HT 0.417 1.008 0 + 21605 WT1 7478 TIP3 OH2 OT -0.834 15.9994 0 + 21606 WT1 7478 TIP3 H1 HT 0.417 1.008 0 + 21607 WT1 7478 TIP3 H2 HT 0.417 1.008 0 + 21608 WT1 7479 TIP3 OH2 OT -0.834 15.9994 0 + 21609 WT1 7479 TIP3 H1 HT 0.417 1.008 0 + 21610 WT1 7479 TIP3 H2 HT 0.417 1.008 0 + 21611 WT1 7480 TIP3 OH2 OT -0.834 15.9994 0 + 21612 WT1 7480 TIP3 H1 HT 0.417 1.008 0 + 21613 WT1 7480 TIP3 H2 HT 0.417 1.008 0 + 21614 WT1 7481 TIP3 OH2 OT -0.834 15.9994 0 + 21615 WT1 7481 TIP3 H1 HT 0.417 1.008 0 + 21616 WT1 7481 TIP3 H2 HT 0.417 1.008 0 + 21617 WT1 7482 TIP3 OH2 OT -0.834 15.9994 0 + 21618 WT1 7482 TIP3 H1 HT 0.417 1.008 0 + 21619 WT1 7482 TIP3 H2 HT 0.417 1.008 0 + 21620 WT1 7483 TIP3 OH2 OT -0.834 15.9994 0 + 21621 WT1 7483 TIP3 H1 HT 0.417 1.008 0 + 21622 WT1 7483 TIP3 H2 HT 0.417 1.008 0 + 21623 WT1 7484 TIP3 OH2 OT -0.834 15.9994 0 + 21624 WT1 7484 TIP3 H1 HT 0.417 1.008 0 + 21625 WT1 7484 TIP3 H2 HT 0.417 1.008 0 + 21626 WT1 7485 TIP3 OH2 OT -0.834 15.9994 0 + 21627 WT1 7485 TIP3 H1 HT 0.417 1.008 0 + 21628 WT1 7485 TIP3 H2 HT 0.417 1.008 0 + 21629 WT1 7486 TIP3 OH2 OT -0.834 15.9994 0 + 21630 WT1 7486 TIP3 H1 HT 0.417 1.008 0 + 21631 WT1 7486 TIP3 H2 HT 0.417 1.008 0 + 21632 WT1 7487 TIP3 OH2 OT -0.834 15.9994 0 + 21633 WT1 7487 TIP3 H1 HT 0.417 1.008 0 + 21634 WT1 7487 TIP3 H2 HT 0.417 1.008 0 + 21635 WT1 7488 TIP3 OH2 OT -0.834 15.9994 0 + 21636 WT1 7488 TIP3 H1 HT 0.417 1.008 0 + 21637 WT1 7488 TIP3 H2 HT 0.417 1.008 0 + 21638 WT1 7489 TIP3 OH2 OT -0.834 15.9994 0 + 21639 WT1 7489 TIP3 H1 HT 0.417 1.008 0 + 21640 WT1 7489 TIP3 H2 HT 0.417 1.008 0 + 21641 WT1 7490 TIP3 OH2 OT -0.834 15.9994 0 + 21642 WT1 7490 TIP3 H1 HT 0.417 1.008 0 + 21643 WT1 7490 TIP3 H2 HT 0.417 1.008 0 + 21644 WT1 7491 TIP3 OH2 OT -0.834 15.9994 0 + 21645 WT1 7491 TIP3 H1 HT 0.417 1.008 0 + 21646 WT1 7491 TIP3 H2 HT 0.417 1.008 0 + 21647 WT1 7492 TIP3 OH2 OT -0.834 15.9994 0 + 21648 WT1 7492 TIP3 H1 HT 0.417 1.008 0 + 21649 WT1 7492 TIP3 H2 HT 0.417 1.008 0 + 21650 WT1 7493 TIP3 OH2 OT -0.834 15.9994 0 + 21651 WT1 7493 TIP3 H1 HT 0.417 1.008 0 + 21652 WT1 7493 TIP3 H2 HT 0.417 1.008 0 + 21653 WT1 7494 TIP3 OH2 OT -0.834 15.9994 0 + 21654 WT1 7494 TIP3 H1 HT 0.417 1.008 0 + 21655 WT1 7494 TIP3 H2 HT 0.417 1.008 0 + 21656 WT1 7495 TIP3 OH2 OT -0.834 15.9994 0 + 21657 WT1 7495 TIP3 H1 HT 0.417 1.008 0 + 21658 WT1 7495 TIP3 H2 HT 0.417 1.008 0 + 21659 WT1 7496 TIP3 OH2 OT -0.834 15.9994 0 + 21660 WT1 7496 TIP3 H1 HT 0.417 1.008 0 + 21661 WT1 7496 TIP3 H2 HT 0.417 1.008 0 + 21662 WT1 7497 TIP3 OH2 OT -0.834 15.9994 0 + 21663 WT1 7497 TIP3 H1 HT 0.417 1.008 0 + 21664 WT1 7497 TIP3 H2 HT 0.417 1.008 0 + 21665 WT1 7498 TIP3 OH2 OT -0.834 15.9994 0 + 21666 WT1 7498 TIP3 H1 HT 0.417 1.008 0 + 21667 WT1 7498 TIP3 H2 HT 0.417 1.008 0 + 21668 WT1 7499 TIP3 OH2 OT -0.834 15.9994 0 + 21669 WT1 7499 TIP3 H1 HT 0.417 1.008 0 + 21670 WT1 7499 TIP3 H2 HT 0.417 1.008 0 + 21671 WT1 7500 TIP3 OH2 OT -0.834 15.9994 0 + 21672 WT1 7500 TIP3 H1 HT 0.417 1.008 0 + 21673 WT1 7500 TIP3 H2 HT 0.417 1.008 0 + 21674 WT1 7501 TIP3 OH2 OT -0.834 15.9994 0 + 21675 WT1 7501 TIP3 H1 HT 0.417 1.008 0 + 21676 WT1 7501 TIP3 H2 HT 0.417 1.008 0 + 21677 WT1 7502 TIP3 OH2 OT -0.834 15.9994 0 + 21678 WT1 7502 TIP3 H1 HT 0.417 1.008 0 + 21679 WT1 7502 TIP3 H2 HT 0.417 1.008 0 + 21680 WT1 7503 TIP3 OH2 OT -0.834 15.9994 0 + 21681 WT1 7503 TIP3 H1 HT 0.417 1.008 0 + 21682 WT1 7503 TIP3 H2 HT 0.417 1.008 0 + 21683 WT1 7504 TIP3 OH2 OT -0.834 15.9994 0 + 21684 WT1 7504 TIP3 H1 HT 0.417 1.008 0 + 21685 WT1 7504 TIP3 H2 HT 0.417 1.008 0 + 21686 WT1 7506 TIP3 OH2 OT -0.834 15.9994 0 + 21687 WT1 7506 TIP3 H1 HT 0.417 1.008 0 + 21688 WT1 7506 TIP3 H2 HT 0.417 1.008 0 + 21689 WT1 7507 TIP3 OH2 OT -0.834 15.9994 0 + 21690 WT1 7507 TIP3 H1 HT 0.417 1.008 0 + 21691 WT1 7507 TIP3 H2 HT 0.417 1.008 0 + 21692 WT1 7508 TIP3 OH2 OT -0.834 15.9994 0 + 21693 WT1 7508 TIP3 H1 HT 0.417 1.008 0 + 21694 WT1 7508 TIP3 H2 HT 0.417 1.008 0 + 21695 WT1 7509 TIP3 OH2 OT -0.834 15.9994 0 + 21696 WT1 7509 TIP3 H1 HT 0.417 1.008 0 + 21697 WT1 7509 TIP3 H2 HT 0.417 1.008 0 + 21698 WT1 7510 TIP3 OH2 OT -0.834 15.9994 0 + 21699 WT1 7510 TIP3 H1 HT 0.417 1.008 0 + 21700 WT1 7510 TIP3 H2 HT 0.417 1.008 0 + 21701 WT1 7511 TIP3 OH2 OT -0.834 15.9994 0 + 21702 WT1 7511 TIP3 H1 HT 0.417 1.008 0 + 21703 WT1 7511 TIP3 H2 HT 0.417 1.008 0 + 21704 WT1 7512 TIP3 OH2 OT -0.834 15.9994 0 + 21705 WT1 7512 TIP3 H1 HT 0.417 1.008 0 + 21706 WT1 7512 TIP3 H2 HT 0.417 1.008 0 + 21707 WT1 7513 TIP3 OH2 OT -0.834 15.9994 0 + 21708 WT1 7513 TIP3 H1 HT 0.417 1.008 0 + 21709 WT1 7513 TIP3 H2 HT 0.417 1.008 0 + 21710 WT1 7514 TIP3 OH2 OT -0.834 15.9994 0 + 21711 WT1 7514 TIP3 H1 HT 0.417 1.008 0 + 21712 WT1 7514 TIP3 H2 HT 0.417 1.008 0 + 21713 WT1 7515 TIP3 OH2 OT -0.834 15.9994 0 + 21714 WT1 7515 TIP3 H1 HT 0.417 1.008 0 + 21715 WT1 7515 TIP3 H2 HT 0.417 1.008 0 + 21716 WT1 7516 TIP3 OH2 OT -0.834 15.9994 0 + 21717 WT1 7516 TIP3 H1 HT 0.417 1.008 0 + 21718 WT1 7516 TIP3 H2 HT 0.417 1.008 0 + 21719 WT1 7517 TIP3 OH2 OT -0.834 15.9994 0 + 21720 WT1 7517 TIP3 H1 HT 0.417 1.008 0 + 21721 WT1 7517 TIP3 H2 HT 0.417 1.008 0 + 21722 WT1 7518 TIP3 OH2 OT -0.834 15.9994 0 + 21723 WT1 7518 TIP3 H1 HT 0.417 1.008 0 + 21724 WT1 7518 TIP3 H2 HT 0.417 1.008 0 + 21725 WT1 7519 TIP3 OH2 OT -0.834 15.9994 0 + 21726 WT1 7519 TIP3 H1 HT 0.417 1.008 0 + 21727 WT1 7519 TIP3 H2 HT 0.417 1.008 0 + 21728 WT1 7520 TIP3 OH2 OT -0.834 15.9994 0 + 21729 WT1 7520 TIP3 H1 HT 0.417 1.008 0 + 21730 WT1 7520 TIP3 H2 HT 0.417 1.008 0 + 21731 WT1 7521 TIP3 OH2 OT -0.834 15.9994 0 + 21732 WT1 7521 TIP3 H1 HT 0.417 1.008 0 + 21733 WT1 7521 TIP3 H2 HT 0.417 1.008 0 + 21734 WT1 7522 TIP3 OH2 OT -0.834 15.9994 0 + 21735 WT1 7522 TIP3 H1 HT 0.417 1.008 0 + 21736 WT1 7522 TIP3 H2 HT 0.417 1.008 0 + 21737 WT1 7523 TIP3 OH2 OT -0.834 15.9994 0 + 21738 WT1 7523 TIP3 H1 HT 0.417 1.008 0 + 21739 WT1 7523 TIP3 H2 HT 0.417 1.008 0 + 21740 WT1 7524 TIP3 OH2 OT -0.834 15.9994 0 + 21741 WT1 7524 TIP3 H1 HT 0.417 1.008 0 + 21742 WT1 7524 TIP3 H2 HT 0.417 1.008 0 + 21743 WT1 7525 TIP3 OH2 OT -0.834 15.9994 0 + 21744 WT1 7525 TIP3 H1 HT 0.417 1.008 0 + 21745 WT1 7525 TIP3 H2 HT 0.417 1.008 0 + 21746 WT1 7526 TIP3 OH2 OT -0.834 15.9994 0 + 21747 WT1 7526 TIP3 H1 HT 0.417 1.008 0 + 21748 WT1 7526 TIP3 H2 HT 0.417 1.008 0 + 21749 WT1 7529 TIP3 OH2 OT -0.834 15.9994 0 + 21750 WT1 7529 TIP3 H1 HT 0.417 1.008 0 + 21751 WT1 7529 TIP3 H2 HT 0.417 1.008 0 + 21752 WT1 7530 TIP3 OH2 OT -0.834 15.9994 0 + 21753 WT1 7530 TIP3 H1 HT 0.417 1.008 0 + 21754 WT1 7530 TIP3 H2 HT 0.417 1.008 0 + 21755 WT1 7531 TIP3 OH2 OT -0.834 15.9994 0 + 21756 WT1 7531 TIP3 H1 HT 0.417 1.008 0 + 21757 WT1 7531 TIP3 H2 HT 0.417 1.008 0 + 21758 WT1 7532 TIP3 OH2 OT -0.834 15.9994 0 + 21759 WT1 7532 TIP3 H1 HT 0.417 1.008 0 + 21760 WT1 7532 TIP3 H2 HT 0.417 1.008 0 + 21761 WT1 7534 TIP3 OH2 OT -0.834 15.9994 0 + 21762 WT1 7534 TIP3 H1 HT 0.417 1.008 0 + 21763 WT1 7534 TIP3 H2 HT 0.417 1.008 0 + 21764 WT1 7535 TIP3 OH2 OT -0.834 15.9994 0 + 21765 WT1 7535 TIP3 H1 HT 0.417 1.008 0 + 21766 WT1 7535 TIP3 H2 HT 0.417 1.008 0 + 21767 WT1 7536 TIP3 OH2 OT -0.834 15.9994 0 + 21768 WT1 7536 TIP3 H1 HT 0.417 1.008 0 + 21769 WT1 7536 TIP3 H2 HT 0.417 1.008 0 + 21770 WT1 7537 TIP3 OH2 OT -0.834 15.9994 0 + 21771 WT1 7537 TIP3 H1 HT 0.417 1.008 0 + 21772 WT1 7537 TIP3 H2 HT 0.417 1.008 0 + 21773 WT1 7538 TIP3 OH2 OT -0.834 15.9994 0 + 21774 WT1 7538 TIP3 H1 HT 0.417 1.008 0 + 21775 WT1 7538 TIP3 H2 HT 0.417 1.008 0 + 21776 WT1 7539 TIP3 OH2 OT -0.834 15.9994 0 + 21777 WT1 7539 TIP3 H1 HT 0.417 1.008 0 + 21778 WT1 7539 TIP3 H2 HT 0.417 1.008 0 + 21779 WT1 7540 TIP3 OH2 OT -0.834 15.9994 0 + 21780 WT1 7540 TIP3 H1 HT 0.417 1.008 0 + 21781 WT1 7540 TIP3 H2 HT 0.417 1.008 0 + 21782 WT1 7541 TIP3 OH2 OT -0.834 15.9994 0 + 21783 WT1 7541 TIP3 H1 HT 0.417 1.008 0 + 21784 WT1 7541 TIP3 H2 HT 0.417 1.008 0 + 21785 WT1 7542 TIP3 OH2 OT -0.834 15.9994 0 + 21786 WT1 7542 TIP3 H1 HT 0.417 1.008 0 + 21787 WT1 7542 TIP3 H2 HT 0.417 1.008 0 + 21788 WT1 7543 TIP3 OH2 OT -0.834 15.9994 0 + 21789 WT1 7543 TIP3 H1 HT 0.417 1.008 0 + 21790 WT1 7543 TIP3 H2 HT 0.417 1.008 0 + 21791 WT1 7544 TIP3 OH2 OT -0.834 15.9994 0 + 21792 WT1 7544 TIP3 H1 HT 0.417 1.008 0 + 21793 WT1 7544 TIP3 H2 HT 0.417 1.008 0 + 21794 WT1 7545 TIP3 OH2 OT -0.834 15.9994 0 + 21795 WT1 7545 TIP3 H1 HT 0.417 1.008 0 + 21796 WT1 7545 TIP3 H2 HT 0.417 1.008 0 + 21797 WT1 7546 TIP3 OH2 OT -0.834 15.9994 0 + 21798 WT1 7546 TIP3 H1 HT 0.417 1.008 0 + 21799 WT1 7546 TIP3 H2 HT 0.417 1.008 0 + 21800 WT1 7547 TIP3 OH2 OT -0.834 15.9994 0 + 21801 WT1 7547 TIP3 H1 HT 0.417 1.008 0 + 21802 WT1 7547 TIP3 H2 HT 0.417 1.008 0 + 21803 WT1 7548 TIP3 OH2 OT -0.834 15.9994 0 + 21804 WT1 7548 TIP3 H1 HT 0.417 1.008 0 + 21805 WT1 7548 TIP3 H2 HT 0.417 1.008 0 + 21806 WT1 7549 TIP3 OH2 OT -0.834 15.9994 0 + 21807 WT1 7549 TIP3 H1 HT 0.417 1.008 0 + 21808 WT1 7549 TIP3 H2 HT 0.417 1.008 0 + 21809 WT1 7550 TIP3 OH2 OT -0.834 15.9994 0 + 21810 WT1 7550 TIP3 H1 HT 0.417 1.008 0 + 21811 WT1 7550 TIP3 H2 HT 0.417 1.008 0 + 21812 WT1 7551 TIP3 OH2 OT -0.834 15.9994 0 + 21813 WT1 7551 TIP3 H1 HT 0.417 1.008 0 + 21814 WT1 7551 TIP3 H2 HT 0.417 1.008 0 + 21815 WT1 7552 TIP3 OH2 OT -0.834 15.9994 0 + 21816 WT1 7552 TIP3 H1 HT 0.417 1.008 0 + 21817 WT1 7552 TIP3 H2 HT 0.417 1.008 0 + 21818 WT1 7553 TIP3 OH2 OT -0.834 15.9994 0 + 21819 WT1 7553 TIP3 H1 HT 0.417 1.008 0 + 21820 WT1 7553 TIP3 H2 HT 0.417 1.008 0 + 21821 WT1 7554 TIP3 OH2 OT -0.834 15.9994 0 + 21822 WT1 7554 TIP3 H1 HT 0.417 1.008 0 + 21823 WT1 7554 TIP3 H2 HT 0.417 1.008 0 + 21824 WT1 7555 TIP3 OH2 OT -0.834 15.9994 0 + 21825 WT1 7555 TIP3 H1 HT 0.417 1.008 0 + 21826 WT1 7555 TIP3 H2 HT 0.417 1.008 0 + 21827 WT1 7556 TIP3 OH2 OT -0.834 15.9994 0 + 21828 WT1 7556 TIP3 H1 HT 0.417 1.008 0 + 21829 WT1 7556 TIP3 H2 HT 0.417 1.008 0 + 21830 WT1 7557 TIP3 OH2 OT -0.834 15.9994 0 + 21831 WT1 7557 TIP3 H1 HT 0.417 1.008 0 + 21832 WT1 7557 TIP3 H2 HT 0.417 1.008 0 + 21833 WT1 7558 TIP3 OH2 OT -0.834 15.9994 0 + 21834 WT1 7558 TIP3 H1 HT 0.417 1.008 0 + 21835 WT1 7558 TIP3 H2 HT 0.417 1.008 0 + 21836 WT1 7559 TIP3 OH2 OT -0.834 15.9994 0 + 21837 WT1 7559 TIP3 H1 HT 0.417 1.008 0 + 21838 WT1 7559 TIP3 H2 HT 0.417 1.008 0 + 21839 WT1 7560 TIP3 OH2 OT -0.834 15.9994 0 + 21840 WT1 7560 TIP3 H1 HT 0.417 1.008 0 + 21841 WT1 7560 TIP3 H2 HT 0.417 1.008 0 + 21842 WT1 7561 TIP3 OH2 OT -0.834 15.9994 0 + 21843 WT1 7561 TIP3 H1 HT 0.417 1.008 0 + 21844 WT1 7561 TIP3 H2 HT 0.417 1.008 0 + 21845 WT1 7562 TIP3 OH2 OT -0.834 15.9994 0 + 21846 WT1 7562 TIP3 H1 HT 0.417 1.008 0 + 21847 WT1 7562 TIP3 H2 HT 0.417 1.008 0 + 21848 WT1 7563 TIP3 OH2 OT -0.834 15.9994 0 + 21849 WT1 7563 TIP3 H1 HT 0.417 1.008 0 + 21850 WT1 7563 TIP3 H2 HT 0.417 1.008 0 + 21851 WT1 7564 TIP3 OH2 OT -0.834 15.9994 0 + 21852 WT1 7564 TIP3 H1 HT 0.417 1.008 0 + 21853 WT1 7564 TIP3 H2 HT 0.417 1.008 0 + 21854 WT1 7565 TIP3 OH2 OT -0.834 15.9994 0 + 21855 WT1 7565 TIP3 H1 HT 0.417 1.008 0 + 21856 WT1 7565 TIP3 H2 HT 0.417 1.008 0 + 21857 WT1 7566 TIP3 OH2 OT -0.834 15.9994 0 + 21858 WT1 7566 TIP3 H1 HT 0.417 1.008 0 + 21859 WT1 7566 TIP3 H2 HT 0.417 1.008 0 + 21860 WT1 7567 TIP3 OH2 OT -0.834 15.9994 0 + 21861 WT1 7567 TIP3 H1 HT 0.417 1.008 0 + 21862 WT1 7567 TIP3 H2 HT 0.417 1.008 0 + 21863 WT1 7568 TIP3 OH2 OT -0.834 15.9994 0 + 21864 WT1 7568 TIP3 H1 HT 0.417 1.008 0 + 21865 WT1 7568 TIP3 H2 HT 0.417 1.008 0 + 21866 WT1 7569 TIP3 OH2 OT -0.834 15.9994 0 + 21867 WT1 7569 TIP3 H1 HT 0.417 1.008 0 + 21868 WT1 7569 TIP3 H2 HT 0.417 1.008 0 + 21869 WT1 7570 TIP3 OH2 OT -0.834 15.9994 0 + 21870 WT1 7570 TIP3 H1 HT 0.417 1.008 0 + 21871 WT1 7570 TIP3 H2 HT 0.417 1.008 0 + 21872 WT1 7571 TIP3 OH2 OT -0.834 15.9994 0 + 21873 WT1 7571 TIP3 H1 HT 0.417 1.008 0 + 21874 WT1 7571 TIP3 H2 HT 0.417 1.008 0 + 21875 WT1 7572 TIP3 OH2 OT -0.834 15.9994 0 + 21876 WT1 7572 TIP3 H1 HT 0.417 1.008 0 + 21877 WT1 7572 TIP3 H2 HT 0.417 1.008 0 + 21878 WT1 7573 TIP3 OH2 OT -0.834 15.9994 0 + 21879 WT1 7573 TIP3 H1 HT 0.417 1.008 0 + 21880 WT1 7573 TIP3 H2 HT 0.417 1.008 0 + 21881 WT1 7574 TIP3 OH2 OT -0.834 15.9994 0 + 21882 WT1 7574 TIP3 H1 HT 0.417 1.008 0 + 21883 WT1 7574 TIP3 H2 HT 0.417 1.008 0 + 21884 WT1 7575 TIP3 OH2 OT -0.834 15.9994 0 + 21885 WT1 7575 TIP3 H1 HT 0.417 1.008 0 + 21886 WT1 7575 TIP3 H2 HT 0.417 1.008 0 + 21887 WT1 7576 TIP3 OH2 OT -0.834 15.9994 0 + 21888 WT1 7576 TIP3 H1 HT 0.417 1.008 0 + 21889 WT1 7576 TIP3 H2 HT 0.417 1.008 0 + 21890 WT1 7577 TIP3 OH2 OT -0.834 15.9994 0 + 21891 WT1 7577 TIP3 H1 HT 0.417 1.008 0 + 21892 WT1 7577 TIP3 H2 HT 0.417 1.008 0 + 21893 WT1 7579 TIP3 OH2 OT -0.834 15.9994 0 + 21894 WT1 7579 TIP3 H1 HT 0.417 1.008 0 + 21895 WT1 7579 TIP3 H2 HT 0.417 1.008 0 + 21896 WT1 7580 TIP3 OH2 OT -0.834 15.9994 0 + 21897 WT1 7580 TIP3 H1 HT 0.417 1.008 0 + 21898 WT1 7580 TIP3 H2 HT 0.417 1.008 0 + 21899 WT1 7581 TIP3 OH2 OT -0.834 15.9994 0 + 21900 WT1 7581 TIP3 H1 HT 0.417 1.008 0 + 21901 WT1 7581 TIP3 H2 HT 0.417 1.008 0 + 21902 WT1 7582 TIP3 OH2 OT -0.834 15.9994 0 + 21903 WT1 7582 TIP3 H1 HT 0.417 1.008 0 + 21904 WT1 7582 TIP3 H2 HT 0.417 1.008 0 + 21905 WT1 7584 TIP3 OH2 OT -0.834 15.9994 0 + 21906 WT1 7584 TIP3 H1 HT 0.417 1.008 0 + 21907 WT1 7584 TIP3 H2 HT 0.417 1.008 0 + 21908 WT1 7585 TIP3 OH2 OT -0.834 15.9994 0 + 21909 WT1 7585 TIP3 H1 HT 0.417 1.008 0 + 21910 WT1 7585 TIP3 H2 HT 0.417 1.008 0 + 21911 WT1 7586 TIP3 OH2 OT -0.834 15.9994 0 + 21912 WT1 7586 TIP3 H1 HT 0.417 1.008 0 + 21913 WT1 7586 TIP3 H2 HT 0.417 1.008 0 + 21914 WT1 7587 TIP3 OH2 OT -0.834 15.9994 0 + 21915 WT1 7587 TIP3 H1 HT 0.417 1.008 0 + 21916 WT1 7587 TIP3 H2 HT 0.417 1.008 0 + 21917 WT1 7588 TIP3 OH2 OT -0.834 15.9994 0 + 21918 WT1 7588 TIP3 H1 HT 0.417 1.008 0 + 21919 WT1 7588 TIP3 H2 HT 0.417 1.008 0 + 21920 WT1 7589 TIP3 OH2 OT -0.834 15.9994 0 + 21921 WT1 7589 TIP3 H1 HT 0.417 1.008 0 + 21922 WT1 7589 TIP3 H2 HT 0.417 1.008 0 + 21923 WT1 7590 TIP3 OH2 OT -0.834 15.9994 0 + 21924 WT1 7590 TIP3 H1 HT 0.417 1.008 0 + 21925 WT1 7590 TIP3 H2 HT 0.417 1.008 0 + 21926 WT1 7591 TIP3 OH2 OT -0.834 15.9994 0 + 21927 WT1 7591 TIP3 H1 HT 0.417 1.008 0 + 21928 WT1 7591 TIP3 H2 HT 0.417 1.008 0 + 21929 WT1 7592 TIP3 OH2 OT -0.834 15.9994 0 + 21930 WT1 7592 TIP3 H1 HT 0.417 1.008 0 + 21931 WT1 7592 TIP3 H2 HT 0.417 1.008 0 + 21932 WT1 7593 TIP3 OH2 OT -0.834 15.9994 0 + 21933 WT1 7593 TIP3 H1 HT 0.417 1.008 0 + 21934 WT1 7593 TIP3 H2 HT 0.417 1.008 0 + 21935 WT1 7594 TIP3 OH2 OT -0.834 15.9994 0 + 21936 WT1 7594 TIP3 H1 HT 0.417 1.008 0 + 21937 WT1 7594 TIP3 H2 HT 0.417 1.008 0 + 21938 WT1 7595 TIP3 OH2 OT -0.834 15.9994 0 + 21939 WT1 7595 TIP3 H1 HT 0.417 1.008 0 + 21940 WT1 7595 TIP3 H2 HT 0.417 1.008 0 + 21941 WT1 7596 TIP3 OH2 OT -0.834 15.9994 0 + 21942 WT1 7596 TIP3 H1 HT 0.417 1.008 0 + 21943 WT1 7596 TIP3 H2 HT 0.417 1.008 0 + 21944 WT1 7597 TIP3 OH2 OT -0.834 15.9994 0 + 21945 WT1 7597 TIP3 H1 HT 0.417 1.008 0 + 21946 WT1 7597 TIP3 H2 HT 0.417 1.008 0 + 21947 WT1 7598 TIP3 OH2 OT -0.834 15.9994 0 + 21948 WT1 7598 TIP3 H1 HT 0.417 1.008 0 + 21949 WT1 7598 TIP3 H2 HT 0.417 1.008 0 + 21950 WT1 7599 TIP3 OH2 OT -0.834 15.9994 0 + 21951 WT1 7599 TIP3 H1 HT 0.417 1.008 0 + 21952 WT1 7599 TIP3 H2 HT 0.417 1.008 0 + 21953 WT1 7600 TIP3 OH2 OT -0.834 15.9994 0 + 21954 WT1 7600 TIP3 H1 HT 0.417 1.008 0 + 21955 WT1 7600 TIP3 H2 HT 0.417 1.008 0 + 21956 WT1 7601 TIP3 OH2 OT -0.834 15.9994 0 + 21957 WT1 7601 TIP3 H1 HT 0.417 1.008 0 + 21958 WT1 7601 TIP3 H2 HT 0.417 1.008 0 + 21959 WT1 7602 TIP3 OH2 OT -0.834 15.9994 0 + 21960 WT1 7602 TIP3 H1 HT 0.417 1.008 0 + 21961 WT1 7602 TIP3 H2 HT 0.417 1.008 0 + 21962 WT1 7603 TIP3 OH2 OT -0.834 15.9994 0 + 21963 WT1 7603 TIP3 H1 HT 0.417 1.008 0 + 21964 WT1 7603 TIP3 H2 HT 0.417 1.008 0 + 21965 WT1 7604 TIP3 OH2 OT -0.834 15.9994 0 + 21966 WT1 7604 TIP3 H1 HT 0.417 1.008 0 + 21967 WT1 7604 TIP3 H2 HT 0.417 1.008 0 + 21968 WT1 7605 TIP3 OH2 OT -0.834 15.9994 0 + 21969 WT1 7605 TIP3 H1 HT 0.417 1.008 0 + 21970 WT1 7605 TIP3 H2 HT 0.417 1.008 0 + 21971 WT1 7606 TIP3 OH2 OT -0.834 15.9994 0 + 21972 WT1 7606 TIP3 H1 HT 0.417 1.008 0 + 21973 WT1 7606 TIP3 H2 HT 0.417 1.008 0 + 21974 WT1 7608 TIP3 OH2 OT -0.834 15.9994 0 + 21975 WT1 7608 TIP3 H1 HT 0.417 1.008 0 + 21976 WT1 7608 TIP3 H2 HT 0.417 1.008 0 + 21977 WT1 7609 TIP3 OH2 OT -0.834 15.9994 0 + 21978 WT1 7609 TIP3 H1 HT 0.417 1.008 0 + 21979 WT1 7609 TIP3 H2 HT 0.417 1.008 0 + 21980 WT1 7610 TIP3 OH2 OT -0.834 15.9994 0 + 21981 WT1 7610 TIP3 H1 HT 0.417 1.008 0 + 21982 WT1 7610 TIP3 H2 HT 0.417 1.008 0 + 21983 WT1 7611 TIP3 OH2 OT -0.834 15.9994 0 + 21984 WT1 7611 TIP3 H1 HT 0.417 1.008 0 + 21985 WT1 7611 TIP3 H2 HT 0.417 1.008 0 + 21986 WT1 7612 TIP3 OH2 OT -0.834 15.9994 0 + 21987 WT1 7612 TIP3 H1 HT 0.417 1.008 0 + 21988 WT1 7612 TIP3 H2 HT 0.417 1.008 0 + 21989 WT1 7613 TIP3 OH2 OT -0.834 15.9994 0 + 21990 WT1 7613 TIP3 H1 HT 0.417 1.008 0 + 21991 WT1 7613 TIP3 H2 HT 0.417 1.008 0 + 21992 WT1 7614 TIP3 OH2 OT -0.834 15.9994 0 + 21993 WT1 7614 TIP3 H1 HT 0.417 1.008 0 + 21994 WT1 7614 TIP3 H2 HT 0.417 1.008 0 + 21995 WT1 7615 TIP3 OH2 OT -0.834 15.9994 0 + 21996 WT1 7615 TIP3 H1 HT 0.417 1.008 0 + 21997 WT1 7615 TIP3 H2 HT 0.417 1.008 0 + 21998 WT1 7616 TIP3 OH2 OT -0.834 15.9994 0 + 21999 WT1 7616 TIP3 H1 HT 0.417 1.008 0 + 22000 WT1 7616 TIP3 H2 HT 0.417 1.008 0 + 22001 WT1 7617 TIP3 OH2 OT -0.834 15.9994 0 + 22002 WT1 7617 TIP3 H1 HT 0.417 1.008 0 + 22003 WT1 7617 TIP3 H2 HT 0.417 1.008 0 + 22004 WT1 7618 TIP3 OH2 OT -0.834 15.9994 0 + 22005 WT1 7618 TIP3 H1 HT 0.417 1.008 0 + 22006 WT1 7618 TIP3 H2 HT 0.417 1.008 0 + 22007 WT1 7619 TIP3 OH2 OT -0.834 15.9994 0 + 22008 WT1 7619 TIP3 H1 HT 0.417 1.008 0 + 22009 WT1 7619 TIP3 H2 HT 0.417 1.008 0 + 22010 WT1 7620 TIP3 OH2 OT -0.834 15.9994 0 + 22011 WT1 7620 TIP3 H1 HT 0.417 1.008 0 + 22012 WT1 7620 TIP3 H2 HT 0.417 1.008 0 + 22013 WT1 7621 TIP3 OH2 OT -0.834 15.9994 0 + 22014 WT1 7621 TIP3 H1 HT 0.417 1.008 0 + 22015 WT1 7621 TIP3 H2 HT 0.417 1.008 0 + 22016 WT1 7622 TIP3 OH2 OT -0.834 15.9994 0 + 22017 WT1 7622 TIP3 H1 HT 0.417 1.008 0 + 22018 WT1 7622 TIP3 H2 HT 0.417 1.008 0 + 22019 WT1 7623 TIP3 OH2 OT -0.834 15.9994 0 + 22020 WT1 7623 TIP3 H1 HT 0.417 1.008 0 + 22021 WT1 7623 TIP3 H2 HT 0.417 1.008 0 + 22022 WT1 7624 TIP3 OH2 OT -0.834 15.9994 0 + 22023 WT1 7624 TIP3 H1 HT 0.417 1.008 0 + 22024 WT1 7624 TIP3 H2 HT 0.417 1.008 0 + 22025 WT1 7625 TIP3 OH2 OT -0.834 15.9994 0 + 22026 WT1 7625 TIP3 H1 HT 0.417 1.008 0 + 22027 WT1 7625 TIP3 H2 HT 0.417 1.008 0 + 22028 WT1 7626 TIP3 OH2 OT -0.834 15.9994 0 + 22029 WT1 7626 TIP3 H1 HT 0.417 1.008 0 + 22030 WT1 7626 TIP3 H2 HT 0.417 1.008 0 + 22031 WT1 7627 TIP3 OH2 OT -0.834 15.9994 0 + 22032 WT1 7627 TIP3 H1 HT 0.417 1.008 0 + 22033 WT1 7627 TIP3 H2 HT 0.417 1.008 0 + 22034 WT1 7628 TIP3 OH2 OT -0.834 15.9994 0 + 22035 WT1 7628 TIP3 H1 HT 0.417 1.008 0 + 22036 WT1 7628 TIP3 H2 HT 0.417 1.008 0 + 22037 WT1 7630 TIP3 OH2 OT -0.834 15.9994 0 + 22038 WT1 7630 TIP3 H1 HT 0.417 1.008 0 + 22039 WT1 7630 TIP3 H2 HT 0.417 1.008 0 + 22040 WT1 7631 TIP3 OH2 OT -0.834 15.9994 0 + 22041 WT1 7631 TIP3 H1 HT 0.417 1.008 0 + 22042 WT1 7631 TIP3 H2 HT 0.417 1.008 0 + 22043 WT1 7632 TIP3 OH2 OT -0.834 15.9994 0 + 22044 WT1 7632 TIP3 H1 HT 0.417 1.008 0 + 22045 WT1 7632 TIP3 H2 HT 0.417 1.008 0 + 22046 WT1 7633 TIP3 OH2 OT -0.834 15.9994 0 + 22047 WT1 7633 TIP3 H1 HT 0.417 1.008 0 + 22048 WT1 7633 TIP3 H2 HT 0.417 1.008 0 + 22049 WT1 7634 TIP3 OH2 OT -0.834 15.9994 0 + 22050 WT1 7634 TIP3 H1 HT 0.417 1.008 0 + 22051 WT1 7634 TIP3 H2 HT 0.417 1.008 0 + 22052 WT1 7635 TIP3 OH2 OT -0.834 15.9994 0 + 22053 WT1 7635 TIP3 H1 HT 0.417 1.008 0 + 22054 WT1 7635 TIP3 H2 HT 0.417 1.008 0 + 22055 WT1 7636 TIP3 OH2 OT -0.834 15.9994 0 + 22056 WT1 7636 TIP3 H1 HT 0.417 1.008 0 + 22057 WT1 7636 TIP3 H2 HT 0.417 1.008 0 + 22058 WT1 7637 TIP3 OH2 OT -0.834 15.9994 0 + 22059 WT1 7637 TIP3 H1 HT 0.417 1.008 0 + 22060 WT1 7637 TIP3 H2 HT 0.417 1.008 0 + 22061 WT1 7638 TIP3 OH2 OT -0.834 15.9994 0 + 22062 WT1 7638 TIP3 H1 HT 0.417 1.008 0 + 22063 WT1 7638 TIP3 H2 HT 0.417 1.008 0 + 22064 WT1 7639 TIP3 OH2 OT -0.834 15.9994 0 + 22065 WT1 7639 TIP3 H1 HT 0.417 1.008 0 + 22066 WT1 7639 TIP3 H2 HT 0.417 1.008 0 + 22067 WT1 7640 TIP3 OH2 OT -0.834 15.9994 0 + 22068 WT1 7640 TIP3 H1 HT 0.417 1.008 0 + 22069 WT1 7640 TIP3 H2 HT 0.417 1.008 0 + 22070 WT1 7641 TIP3 OH2 OT -0.834 15.9994 0 + 22071 WT1 7641 TIP3 H1 HT 0.417 1.008 0 + 22072 WT1 7641 TIP3 H2 HT 0.417 1.008 0 + 22073 WT1 7642 TIP3 OH2 OT -0.834 15.9994 0 + 22074 WT1 7642 TIP3 H1 HT 0.417 1.008 0 + 22075 WT1 7642 TIP3 H2 HT 0.417 1.008 0 + 22076 WT1 7643 TIP3 OH2 OT -0.834 15.9994 0 + 22077 WT1 7643 TIP3 H1 HT 0.417 1.008 0 + 22078 WT1 7643 TIP3 H2 HT 0.417 1.008 0 + 22079 WT1 7644 TIP3 OH2 OT -0.834 15.9994 0 + 22080 WT1 7644 TIP3 H1 HT 0.417 1.008 0 + 22081 WT1 7644 TIP3 H2 HT 0.417 1.008 0 + 22082 WT1 7645 TIP3 OH2 OT -0.834 15.9994 0 + 22083 WT1 7645 TIP3 H1 HT 0.417 1.008 0 + 22084 WT1 7645 TIP3 H2 HT 0.417 1.008 0 + 22085 WT1 7646 TIP3 OH2 OT -0.834 15.9994 0 + 22086 WT1 7646 TIP3 H1 HT 0.417 1.008 0 + 22087 WT1 7646 TIP3 H2 HT 0.417 1.008 0 + 22088 WT1 7647 TIP3 OH2 OT -0.834 15.9994 0 + 22089 WT1 7647 TIP3 H1 HT 0.417 1.008 0 + 22090 WT1 7647 TIP3 H2 HT 0.417 1.008 0 + 22091 WT1 7648 TIP3 OH2 OT -0.834 15.9994 0 + 22092 WT1 7648 TIP3 H1 HT 0.417 1.008 0 + 22093 WT1 7648 TIP3 H2 HT 0.417 1.008 0 + 22094 WT1 7649 TIP3 OH2 OT -0.834 15.9994 0 + 22095 WT1 7649 TIP3 H1 HT 0.417 1.008 0 + 22096 WT1 7649 TIP3 H2 HT 0.417 1.008 0 + 22097 WT1 7650 TIP3 OH2 OT -0.834 15.9994 0 + 22098 WT1 7650 TIP3 H1 HT 0.417 1.008 0 + 22099 WT1 7650 TIP3 H2 HT 0.417 1.008 0 + 22100 WT1 7651 TIP3 OH2 OT -0.834 15.9994 0 + 22101 WT1 7651 TIP3 H1 HT 0.417 1.008 0 + 22102 WT1 7651 TIP3 H2 HT 0.417 1.008 0 + 22103 WT1 7652 TIP3 OH2 OT -0.834 15.9994 0 + 22104 WT1 7652 TIP3 H1 HT 0.417 1.008 0 + 22105 WT1 7652 TIP3 H2 HT 0.417 1.008 0 + 22106 WT1 7653 TIP3 OH2 OT -0.834 15.9994 0 + 22107 WT1 7653 TIP3 H1 HT 0.417 1.008 0 + 22108 WT1 7653 TIP3 H2 HT 0.417 1.008 0 + 22109 WT1 7654 TIP3 OH2 OT -0.834 15.9994 0 + 22110 WT1 7654 TIP3 H1 HT 0.417 1.008 0 + 22111 WT1 7654 TIP3 H2 HT 0.417 1.008 0 + 22112 WT1 7655 TIP3 OH2 OT -0.834 15.9994 0 + 22113 WT1 7655 TIP3 H1 HT 0.417 1.008 0 + 22114 WT1 7655 TIP3 H2 HT 0.417 1.008 0 + 22115 WT1 7656 TIP3 OH2 OT -0.834 15.9994 0 + 22116 WT1 7656 TIP3 H1 HT 0.417 1.008 0 + 22117 WT1 7656 TIP3 H2 HT 0.417 1.008 0 + 22118 WT1 7657 TIP3 OH2 OT -0.834 15.9994 0 + 22119 WT1 7657 TIP3 H1 HT 0.417 1.008 0 + 22120 WT1 7657 TIP3 H2 HT 0.417 1.008 0 + 22121 WT1 7658 TIP3 OH2 OT -0.834 15.9994 0 + 22122 WT1 7658 TIP3 H1 HT 0.417 1.008 0 + 22123 WT1 7658 TIP3 H2 HT 0.417 1.008 0 + 22124 WT1 7659 TIP3 OH2 OT -0.834 15.9994 0 + 22125 WT1 7659 TIP3 H1 HT 0.417 1.008 0 + 22126 WT1 7659 TIP3 H2 HT 0.417 1.008 0 + 22127 WT1 7660 TIP3 OH2 OT -0.834 15.9994 0 + 22128 WT1 7660 TIP3 H1 HT 0.417 1.008 0 + 22129 WT1 7660 TIP3 H2 HT 0.417 1.008 0 + 22130 WT1 7661 TIP3 OH2 OT -0.834 15.9994 0 + 22131 WT1 7661 TIP3 H1 HT 0.417 1.008 0 + 22132 WT1 7661 TIP3 H2 HT 0.417 1.008 0 + 22133 WT1 7662 TIP3 OH2 OT -0.834 15.9994 0 + 22134 WT1 7662 TIP3 H1 HT 0.417 1.008 0 + 22135 WT1 7662 TIP3 H2 HT 0.417 1.008 0 + 22136 WT1 7663 TIP3 OH2 OT -0.834 15.9994 0 + 22137 WT1 7663 TIP3 H1 HT 0.417 1.008 0 + 22138 WT1 7663 TIP3 H2 HT 0.417 1.008 0 + 22139 WT1 7665 TIP3 OH2 OT -0.834 15.9994 0 + 22140 WT1 7665 TIP3 H1 HT 0.417 1.008 0 + 22141 WT1 7665 TIP3 H2 HT 0.417 1.008 0 + 22142 WT1 7666 TIP3 OH2 OT -0.834 15.9994 0 + 22143 WT1 7666 TIP3 H1 HT 0.417 1.008 0 + 22144 WT1 7666 TIP3 H2 HT 0.417 1.008 0 + 22145 WT1 7667 TIP3 OH2 OT -0.834 15.9994 0 + 22146 WT1 7667 TIP3 H1 HT 0.417 1.008 0 + 22147 WT1 7667 TIP3 H2 HT 0.417 1.008 0 + 22148 WT1 7668 TIP3 OH2 OT -0.834 15.9994 0 + 22149 WT1 7668 TIP3 H1 HT 0.417 1.008 0 + 22150 WT1 7668 TIP3 H2 HT 0.417 1.008 0 + 22151 WT1 7669 TIP3 OH2 OT -0.834 15.9994 0 + 22152 WT1 7669 TIP3 H1 HT 0.417 1.008 0 + 22153 WT1 7669 TIP3 H2 HT 0.417 1.008 0 + 22154 WT1 7670 TIP3 OH2 OT -0.834 15.9994 0 + 22155 WT1 7670 TIP3 H1 HT 0.417 1.008 0 + 22156 WT1 7670 TIP3 H2 HT 0.417 1.008 0 + 22157 WT1 7671 TIP3 OH2 OT -0.834 15.9994 0 + 22158 WT1 7671 TIP3 H1 HT 0.417 1.008 0 + 22159 WT1 7671 TIP3 H2 HT 0.417 1.008 0 + 22160 WT1 7672 TIP3 OH2 OT -0.834 15.9994 0 + 22161 WT1 7672 TIP3 H1 HT 0.417 1.008 0 + 22162 WT1 7672 TIP3 H2 HT 0.417 1.008 0 + 22163 WT1 7673 TIP3 OH2 OT -0.834 15.9994 0 + 22164 WT1 7673 TIP3 H1 HT 0.417 1.008 0 + 22165 WT1 7673 TIP3 H2 HT 0.417 1.008 0 + 22166 WT1 7674 TIP3 OH2 OT -0.834 15.9994 0 + 22167 WT1 7674 TIP3 H1 HT 0.417 1.008 0 + 22168 WT1 7674 TIP3 H2 HT 0.417 1.008 0 + 22169 WT1 7676 TIP3 OH2 OT -0.834 15.9994 0 + 22170 WT1 7676 TIP3 H1 HT 0.417 1.008 0 + 22171 WT1 7676 TIP3 H2 HT 0.417 1.008 0 + 22172 WT1 7677 TIP3 OH2 OT -0.834 15.9994 0 + 22173 WT1 7677 TIP3 H1 HT 0.417 1.008 0 + 22174 WT1 7677 TIP3 H2 HT 0.417 1.008 0 + 22175 WT1 7678 TIP3 OH2 OT -0.834 15.9994 0 + 22176 WT1 7678 TIP3 H1 HT 0.417 1.008 0 + 22177 WT1 7678 TIP3 H2 HT 0.417 1.008 0 + 22178 WT1 7679 TIP3 OH2 OT -0.834 15.9994 0 + 22179 WT1 7679 TIP3 H1 HT 0.417 1.008 0 + 22180 WT1 7679 TIP3 H2 HT 0.417 1.008 0 + 22181 WT1 7680 TIP3 OH2 OT -0.834 15.9994 0 + 22182 WT1 7680 TIP3 H1 HT 0.417 1.008 0 + 22183 WT1 7680 TIP3 H2 HT 0.417 1.008 0 + 22184 WT1 7682 TIP3 OH2 OT -0.834 15.9994 0 + 22185 WT1 7682 TIP3 H1 HT 0.417 1.008 0 + 22186 WT1 7682 TIP3 H2 HT 0.417 1.008 0 + 22187 WT1 7683 TIP3 OH2 OT -0.834 15.9994 0 + 22188 WT1 7683 TIP3 H1 HT 0.417 1.008 0 + 22189 WT1 7683 TIP3 H2 HT 0.417 1.008 0 + 22190 WT1 7684 TIP3 OH2 OT -0.834 15.9994 0 + 22191 WT1 7684 TIP3 H1 HT 0.417 1.008 0 + 22192 WT1 7684 TIP3 H2 HT 0.417 1.008 0 + 22193 WT1 7685 TIP3 OH2 OT -0.834 15.9994 0 + 22194 WT1 7685 TIP3 H1 HT 0.417 1.008 0 + 22195 WT1 7685 TIP3 H2 HT 0.417 1.008 0 + 22196 WT1 7687 TIP3 OH2 OT -0.834 15.9994 0 + 22197 WT1 7687 TIP3 H1 HT 0.417 1.008 0 + 22198 WT1 7687 TIP3 H2 HT 0.417 1.008 0 + 22199 WT1 7688 TIP3 OH2 OT -0.834 15.9994 0 + 22200 WT1 7688 TIP3 H1 HT 0.417 1.008 0 + 22201 WT1 7688 TIP3 H2 HT 0.417 1.008 0 + 22202 WT1 7689 TIP3 OH2 OT -0.834 15.9994 0 + 22203 WT1 7689 TIP3 H1 HT 0.417 1.008 0 + 22204 WT1 7689 TIP3 H2 HT 0.417 1.008 0 + 22205 WT1 7690 TIP3 OH2 OT -0.834 15.9994 0 + 22206 WT1 7690 TIP3 H1 HT 0.417 1.008 0 + 22207 WT1 7690 TIP3 H2 HT 0.417 1.008 0 + 22208 WT1 7691 TIP3 OH2 OT -0.834 15.9994 0 + 22209 WT1 7691 TIP3 H1 HT 0.417 1.008 0 + 22210 WT1 7691 TIP3 H2 HT 0.417 1.008 0 + 22211 WT1 7692 TIP3 OH2 OT -0.834 15.9994 0 + 22212 WT1 7692 TIP3 H1 HT 0.417 1.008 0 + 22213 WT1 7692 TIP3 H2 HT 0.417 1.008 0 + 22214 WT1 7693 TIP3 OH2 OT -0.834 15.9994 0 + 22215 WT1 7693 TIP3 H1 HT 0.417 1.008 0 + 22216 WT1 7693 TIP3 H2 HT 0.417 1.008 0 + 22217 WT1 7694 TIP3 OH2 OT -0.834 15.9994 0 + 22218 WT1 7694 TIP3 H1 HT 0.417 1.008 0 + 22219 WT1 7694 TIP3 H2 HT 0.417 1.008 0 + 22220 WT1 7695 TIP3 OH2 OT -0.834 15.9994 0 + 22221 WT1 7695 TIP3 H1 HT 0.417 1.008 0 + 22222 WT1 7695 TIP3 H2 HT 0.417 1.008 0 + 22223 WT1 7696 TIP3 OH2 OT -0.834 15.9994 0 + 22224 WT1 7696 TIP3 H1 HT 0.417 1.008 0 + 22225 WT1 7696 TIP3 H2 HT 0.417 1.008 0 + 22226 WT1 7698 TIP3 OH2 OT -0.834 15.9994 0 + 22227 WT1 7698 TIP3 H1 HT 0.417 1.008 0 + 22228 WT1 7698 TIP3 H2 HT 0.417 1.008 0 + 22229 WT1 7699 TIP3 OH2 OT -0.834 15.9994 0 + 22230 WT1 7699 TIP3 H1 HT 0.417 1.008 0 + 22231 WT1 7699 TIP3 H2 HT 0.417 1.008 0 + 22232 WT1 7701 TIP3 OH2 OT -0.834 15.9994 0 + 22233 WT1 7701 TIP3 H1 HT 0.417 1.008 0 + 22234 WT1 7701 TIP3 H2 HT 0.417 1.008 0 + 22235 WT1 7702 TIP3 OH2 OT -0.834 15.9994 0 + 22236 WT1 7702 TIP3 H1 HT 0.417 1.008 0 + 22237 WT1 7702 TIP3 H2 HT 0.417 1.008 0 + 22238 WT1 7703 TIP3 OH2 OT -0.834 15.9994 0 + 22239 WT1 7703 TIP3 H1 HT 0.417 1.008 0 + 22240 WT1 7703 TIP3 H2 HT 0.417 1.008 0 + 22241 WT1 7704 TIP3 OH2 OT -0.834 15.9994 0 + 22242 WT1 7704 TIP3 H1 HT 0.417 1.008 0 + 22243 WT1 7704 TIP3 H2 HT 0.417 1.008 0 + 22244 WT1 7705 TIP3 OH2 OT -0.834 15.9994 0 + 22245 WT1 7705 TIP3 H1 HT 0.417 1.008 0 + 22246 WT1 7705 TIP3 H2 HT 0.417 1.008 0 + 22247 WT1 7706 TIP3 OH2 OT -0.834 15.9994 0 + 22248 WT1 7706 TIP3 H1 HT 0.417 1.008 0 + 22249 WT1 7706 TIP3 H2 HT 0.417 1.008 0 + 22250 WT1 7707 TIP3 OH2 OT -0.834 15.9994 0 + 22251 WT1 7707 TIP3 H1 HT 0.417 1.008 0 + 22252 WT1 7707 TIP3 H2 HT 0.417 1.008 0 + 22253 WT1 7708 TIP3 OH2 OT -0.834 15.9994 0 + 22254 WT1 7708 TIP3 H1 HT 0.417 1.008 0 + 22255 WT1 7708 TIP3 H2 HT 0.417 1.008 0 + 22256 WT1 7709 TIP3 OH2 OT -0.834 15.9994 0 + 22257 WT1 7709 TIP3 H1 HT 0.417 1.008 0 + 22258 WT1 7709 TIP3 H2 HT 0.417 1.008 0 + 22259 WT1 7710 TIP3 OH2 OT -0.834 15.9994 0 + 22260 WT1 7710 TIP3 H1 HT 0.417 1.008 0 + 22261 WT1 7710 TIP3 H2 HT 0.417 1.008 0 + 22262 WT1 7711 TIP3 OH2 OT -0.834 15.9994 0 + 22263 WT1 7711 TIP3 H1 HT 0.417 1.008 0 + 22264 WT1 7711 TIP3 H2 HT 0.417 1.008 0 + 22265 WT1 7712 TIP3 OH2 OT -0.834 15.9994 0 + 22266 WT1 7712 TIP3 H1 HT 0.417 1.008 0 + 22267 WT1 7712 TIP3 H2 HT 0.417 1.008 0 + 22268 WT1 7713 TIP3 OH2 OT -0.834 15.9994 0 + 22269 WT1 7713 TIP3 H1 HT 0.417 1.008 0 + 22270 WT1 7713 TIP3 H2 HT 0.417 1.008 0 + 22271 WT1 7714 TIP3 OH2 OT -0.834 15.9994 0 + 22272 WT1 7714 TIP3 H1 HT 0.417 1.008 0 + 22273 WT1 7714 TIP3 H2 HT 0.417 1.008 0 + 22274 WT1 7715 TIP3 OH2 OT -0.834 15.9994 0 + 22275 WT1 7715 TIP3 H1 HT 0.417 1.008 0 + 22276 WT1 7715 TIP3 H2 HT 0.417 1.008 0 + 22277 WT1 7716 TIP3 OH2 OT -0.834 15.9994 0 + 22278 WT1 7716 TIP3 H1 HT 0.417 1.008 0 + 22279 WT1 7716 TIP3 H2 HT 0.417 1.008 0 + 22280 WT1 7717 TIP3 OH2 OT -0.834 15.9994 0 + 22281 WT1 7717 TIP3 H1 HT 0.417 1.008 0 + 22282 WT1 7717 TIP3 H2 HT 0.417 1.008 0 + 22283 WT1 7718 TIP3 OH2 OT -0.834 15.9994 0 + 22284 WT1 7718 TIP3 H1 HT 0.417 1.008 0 + 22285 WT1 7718 TIP3 H2 HT 0.417 1.008 0 + 22286 WT1 7719 TIP3 OH2 OT -0.834 15.9994 0 + 22287 WT1 7719 TIP3 H1 HT 0.417 1.008 0 + 22288 WT1 7719 TIP3 H2 HT 0.417 1.008 0 + 22289 WT1 7720 TIP3 OH2 OT -0.834 15.9994 0 + 22290 WT1 7720 TIP3 H1 HT 0.417 1.008 0 + 22291 WT1 7720 TIP3 H2 HT 0.417 1.008 0 + 22292 WT1 7723 TIP3 OH2 OT -0.834 15.9994 0 + 22293 WT1 7723 TIP3 H1 HT 0.417 1.008 0 + 22294 WT1 7723 TIP3 H2 HT 0.417 1.008 0 + 22295 WT1 7724 TIP3 OH2 OT -0.834 15.9994 0 + 22296 WT1 7724 TIP3 H1 HT 0.417 1.008 0 + 22297 WT1 7724 TIP3 H2 HT 0.417 1.008 0 + 22298 WT1 7725 TIP3 OH2 OT -0.834 15.9994 0 + 22299 WT1 7725 TIP3 H1 HT 0.417 1.008 0 + 22300 WT1 7725 TIP3 H2 HT 0.417 1.008 0 + 22301 WT1 7726 TIP3 OH2 OT -0.834 15.9994 0 + 22302 WT1 7726 TIP3 H1 HT 0.417 1.008 0 + 22303 WT1 7726 TIP3 H2 HT 0.417 1.008 0 + 22304 WT1 7727 TIP3 OH2 OT -0.834 15.9994 0 + 22305 WT1 7727 TIP3 H1 HT 0.417 1.008 0 + 22306 WT1 7727 TIP3 H2 HT 0.417 1.008 0 + 22307 WT1 7728 TIP3 OH2 OT -0.834 15.9994 0 + 22308 WT1 7728 TIP3 H1 HT 0.417 1.008 0 + 22309 WT1 7728 TIP3 H2 HT 0.417 1.008 0 + 22310 WT1 7729 TIP3 OH2 OT -0.834 15.9994 0 + 22311 WT1 7729 TIP3 H1 HT 0.417 1.008 0 + 22312 WT1 7729 TIP3 H2 HT 0.417 1.008 0 + 22313 WT1 7730 TIP3 OH2 OT -0.834 15.9994 0 + 22314 WT1 7730 TIP3 H1 HT 0.417 1.008 0 + 22315 WT1 7730 TIP3 H2 HT 0.417 1.008 0 + 22316 WT1 7731 TIP3 OH2 OT -0.834 15.9994 0 + 22317 WT1 7731 TIP3 H1 HT 0.417 1.008 0 + 22318 WT1 7731 TIP3 H2 HT 0.417 1.008 0 + 22319 WT1 7732 TIP3 OH2 OT -0.834 15.9994 0 + 22320 WT1 7732 TIP3 H1 HT 0.417 1.008 0 + 22321 WT1 7732 TIP3 H2 HT 0.417 1.008 0 + 22322 WT1 7733 TIP3 OH2 OT -0.834 15.9994 0 + 22323 WT1 7733 TIP3 H1 HT 0.417 1.008 0 + 22324 WT1 7733 TIP3 H2 HT 0.417 1.008 0 + 22325 WT1 7734 TIP3 OH2 OT -0.834 15.9994 0 + 22326 WT1 7734 TIP3 H1 HT 0.417 1.008 0 + 22327 WT1 7734 TIP3 H2 HT 0.417 1.008 0 + 22328 WT1 7735 TIP3 OH2 OT -0.834 15.9994 0 + 22329 WT1 7735 TIP3 H1 HT 0.417 1.008 0 + 22330 WT1 7735 TIP3 H2 HT 0.417 1.008 0 + 22331 WT1 7736 TIP3 OH2 OT -0.834 15.9994 0 + 22332 WT1 7736 TIP3 H1 HT 0.417 1.008 0 + 22333 WT1 7736 TIP3 H2 HT 0.417 1.008 0 + 22334 WT1 7737 TIP3 OH2 OT -0.834 15.9994 0 + 22335 WT1 7737 TIP3 H1 HT 0.417 1.008 0 + 22336 WT1 7737 TIP3 H2 HT 0.417 1.008 0 + 22337 WT1 7738 TIP3 OH2 OT -0.834 15.9994 0 + 22338 WT1 7738 TIP3 H1 HT 0.417 1.008 0 + 22339 WT1 7738 TIP3 H2 HT 0.417 1.008 0 + 22340 WT1 7739 TIP3 OH2 OT -0.834 15.9994 0 + 22341 WT1 7739 TIP3 H1 HT 0.417 1.008 0 + 22342 WT1 7739 TIP3 H2 HT 0.417 1.008 0 + 22343 WT1 7740 TIP3 OH2 OT -0.834 15.9994 0 + 22344 WT1 7740 TIP3 H1 HT 0.417 1.008 0 + 22345 WT1 7740 TIP3 H2 HT 0.417 1.008 0 + 22346 WT1 7741 TIP3 OH2 OT -0.834 15.9994 0 + 22347 WT1 7741 TIP3 H1 HT 0.417 1.008 0 + 22348 WT1 7741 TIP3 H2 HT 0.417 1.008 0 + 22349 WT1 7742 TIP3 OH2 OT -0.834 15.9994 0 + 22350 WT1 7742 TIP3 H1 HT 0.417 1.008 0 + 22351 WT1 7742 TIP3 H2 HT 0.417 1.008 0 + 22352 WT1 7743 TIP3 OH2 OT -0.834 15.9994 0 + 22353 WT1 7743 TIP3 H1 HT 0.417 1.008 0 + 22354 WT1 7743 TIP3 H2 HT 0.417 1.008 0 + 22355 WT1 7744 TIP3 OH2 OT -0.834 15.9994 0 + 22356 WT1 7744 TIP3 H1 HT 0.417 1.008 0 + 22357 WT1 7744 TIP3 H2 HT 0.417 1.008 0 + 22358 WT1 7745 TIP3 OH2 OT -0.834 15.9994 0 + 22359 WT1 7745 TIP3 H1 HT 0.417 1.008 0 + 22360 WT1 7745 TIP3 H2 HT 0.417 1.008 0 + 22361 WT1 7746 TIP3 OH2 OT -0.834 15.9994 0 + 22362 WT1 7746 TIP3 H1 HT 0.417 1.008 0 + 22363 WT1 7746 TIP3 H2 HT 0.417 1.008 0 + 22364 WT1 7747 TIP3 OH2 OT -0.834 15.9994 0 + 22365 WT1 7747 TIP3 H1 HT 0.417 1.008 0 + 22366 WT1 7747 TIP3 H2 HT 0.417 1.008 0 + 22367 WT1 7748 TIP3 OH2 OT -0.834 15.9994 0 + 22368 WT1 7748 TIP3 H1 HT 0.417 1.008 0 + 22369 WT1 7748 TIP3 H2 HT 0.417 1.008 0 + 22370 WT1 7749 TIP3 OH2 OT -0.834 15.9994 0 + 22371 WT1 7749 TIP3 H1 HT 0.417 1.008 0 + 22372 WT1 7749 TIP3 H2 HT 0.417 1.008 0 + 22373 WT1 7750 TIP3 OH2 OT -0.834 15.9994 0 + 22374 WT1 7750 TIP3 H1 HT 0.417 1.008 0 + 22375 WT1 7750 TIP3 H2 HT 0.417 1.008 0 + 22376 WT1 7751 TIP3 OH2 OT -0.834 15.9994 0 + 22377 WT1 7751 TIP3 H1 HT 0.417 1.008 0 + 22378 WT1 7751 TIP3 H2 HT 0.417 1.008 0 + 22379 WT1 7752 TIP3 OH2 OT -0.834 15.9994 0 + 22380 WT1 7752 TIP3 H1 HT 0.417 1.008 0 + 22381 WT1 7752 TIP3 H2 HT 0.417 1.008 0 + 22382 WT1 7753 TIP3 OH2 OT -0.834 15.9994 0 + 22383 WT1 7753 TIP3 H1 HT 0.417 1.008 0 + 22384 WT1 7753 TIP3 H2 HT 0.417 1.008 0 + 22385 WT1 7754 TIP3 OH2 OT -0.834 15.9994 0 + 22386 WT1 7754 TIP3 H1 HT 0.417 1.008 0 + 22387 WT1 7754 TIP3 H2 HT 0.417 1.008 0 + 22388 WT1 7755 TIP3 OH2 OT -0.834 15.9994 0 + 22389 WT1 7755 TIP3 H1 HT 0.417 1.008 0 + 22390 WT1 7755 TIP3 H2 HT 0.417 1.008 0 + 22391 WT1 7757 TIP3 OH2 OT -0.834 15.9994 0 + 22392 WT1 7757 TIP3 H1 HT 0.417 1.008 0 + 22393 WT1 7757 TIP3 H2 HT 0.417 1.008 0 + 22394 WT1 7758 TIP3 OH2 OT -0.834 15.9994 0 + 22395 WT1 7758 TIP3 H1 HT 0.417 1.008 0 + 22396 WT1 7758 TIP3 H2 HT 0.417 1.008 0 + 22397 WT1 7759 TIP3 OH2 OT -0.834 15.9994 0 + 22398 WT1 7759 TIP3 H1 HT 0.417 1.008 0 + 22399 WT1 7759 TIP3 H2 HT 0.417 1.008 0 + 22400 WT1 7760 TIP3 OH2 OT -0.834 15.9994 0 + 22401 WT1 7760 TIP3 H1 HT 0.417 1.008 0 + 22402 WT1 7760 TIP3 H2 HT 0.417 1.008 0 + 22403 WT1 7761 TIP3 OH2 OT -0.834 15.9994 0 + 22404 WT1 7761 TIP3 H1 HT 0.417 1.008 0 + 22405 WT1 7761 TIP3 H2 HT 0.417 1.008 0 + 22406 WT1 7763 TIP3 OH2 OT -0.834 15.9994 0 + 22407 WT1 7763 TIP3 H1 HT 0.417 1.008 0 + 22408 WT1 7763 TIP3 H2 HT 0.417 1.008 0 + 22409 WT1 7764 TIP3 OH2 OT -0.834 15.9994 0 + 22410 WT1 7764 TIP3 H1 HT 0.417 1.008 0 + 22411 WT1 7764 TIP3 H2 HT 0.417 1.008 0 + 22412 WT1 7765 TIP3 OH2 OT -0.834 15.9994 0 + 22413 WT1 7765 TIP3 H1 HT 0.417 1.008 0 + 22414 WT1 7765 TIP3 H2 HT 0.417 1.008 0 + 22415 WT1 7766 TIP3 OH2 OT -0.834 15.9994 0 + 22416 WT1 7766 TIP3 H1 HT 0.417 1.008 0 + 22417 WT1 7766 TIP3 H2 HT 0.417 1.008 0 + 22418 WT1 7767 TIP3 OH2 OT -0.834 15.9994 0 + 22419 WT1 7767 TIP3 H1 HT 0.417 1.008 0 + 22420 WT1 7767 TIP3 H2 HT 0.417 1.008 0 + 22421 WT1 7768 TIP3 OH2 OT -0.834 15.9994 0 + 22422 WT1 7768 TIP3 H1 HT 0.417 1.008 0 + 22423 WT1 7768 TIP3 H2 HT 0.417 1.008 0 + 22424 WT1 7769 TIP3 OH2 OT -0.834 15.9994 0 + 22425 WT1 7769 TIP3 H1 HT 0.417 1.008 0 + 22426 WT1 7769 TIP3 H2 HT 0.417 1.008 0 + 22427 WT1 7770 TIP3 OH2 OT -0.834 15.9994 0 + 22428 WT1 7770 TIP3 H1 HT 0.417 1.008 0 + 22429 WT1 7770 TIP3 H2 HT 0.417 1.008 0 + 22430 WT1 7771 TIP3 OH2 OT -0.834 15.9994 0 + 22431 WT1 7771 TIP3 H1 HT 0.417 1.008 0 + 22432 WT1 7771 TIP3 H2 HT 0.417 1.008 0 + 22433 WT1 7772 TIP3 OH2 OT -0.834 15.9994 0 + 22434 WT1 7772 TIP3 H1 HT 0.417 1.008 0 + 22435 WT1 7772 TIP3 H2 HT 0.417 1.008 0 + 22436 WT1 7773 TIP3 OH2 OT -0.834 15.9994 0 + 22437 WT1 7773 TIP3 H1 HT 0.417 1.008 0 + 22438 WT1 7773 TIP3 H2 HT 0.417 1.008 0 + 22439 WT1 7774 TIP3 OH2 OT -0.834 15.9994 0 + 22440 WT1 7774 TIP3 H1 HT 0.417 1.008 0 + 22441 WT1 7774 TIP3 H2 HT 0.417 1.008 0 + 22442 WT1 7775 TIP3 OH2 OT -0.834 15.9994 0 + 22443 WT1 7775 TIP3 H1 HT 0.417 1.008 0 + 22444 WT1 7775 TIP3 H2 HT 0.417 1.008 0 + 22445 WT1 7776 TIP3 OH2 OT -0.834 15.9994 0 + 22446 WT1 7776 TIP3 H1 HT 0.417 1.008 0 + 22447 WT1 7776 TIP3 H2 HT 0.417 1.008 0 + 22448 WT1 7777 TIP3 OH2 OT -0.834 15.9994 0 + 22449 WT1 7777 TIP3 H1 HT 0.417 1.008 0 + 22450 WT1 7777 TIP3 H2 HT 0.417 1.008 0 + 22451 WT1 7778 TIP3 OH2 OT -0.834 15.9994 0 + 22452 WT1 7778 TIP3 H1 HT 0.417 1.008 0 + 22453 WT1 7778 TIP3 H2 HT 0.417 1.008 0 + 22454 WT1 7779 TIP3 OH2 OT -0.834 15.9994 0 + 22455 WT1 7779 TIP3 H1 HT 0.417 1.008 0 + 22456 WT1 7779 TIP3 H2 HT 0.417 1.008 0 + 22457 WT1 7780 TIP3 OH2 OT -0.834 15.9994 0 + 22458 WT1 7780 TIP3 H1 HT 0.417 1.008 0 + 22459 WT1 7780 TIP3 H2 HT 0.417 1.008 0 + 22460 WT1 7781 TIP3 OH2 OT -0.834 15.9994 0 + 22461 WT1 7781 TIP3 H1 HT 0.417 1.008 0 + 22462 WT1 7781 TIP3 H2 HT 0.417 1.008 0 + 22463 WT1 7782 TIP3 OH2 OT -0.834 15.9994 0 + 22464 WT1 7782 TIP3 H1 HT 0.417 1.008 0 + 22465 WT1 7782 TIP3 H2 HT 0.417 1.008 0 + 22466 WT1 7783 TIP3 OH2 OT -0.834 15.9994 0 + 22467 WT1 7783 TIP3 H1 HT 0.417 1.008 0 + 22468 WT1 7783 TIP3 H2 HT 0.417 1.008 0 + 22469 WT1 7784 TIP3 OH2 OT -0.834 15.9994 0 + 22470 WT1 7784 TIP3 H1 HT 0.417 1.008 0 + 22471 WT1 7784 TIP3 H2 HT 0.417 1.008 0 + 22472 WT1 7785 TIP3 OH2 OT -0.834 15.9994 0 + 22473 WT1 7785 TIP3 H1 HT 0.417 1.008 0 + 22474 WT1 7785 TIP3 H2 HT 0.417 1.008 0 + 22475 WT1 7787 TIP3 OH2 OT -0.834 15.9994 0 + 22476 WT1 7787 TIP3 H1 HT 0.417 1.008 0 + 22477 WT1 7787 TIP3 H2 HT 0.417 1.008 0 + 22478 WT1 7788 TIP3 OH2 OT -0.834 15.9994 0 + 22479 WT1 7788 TIP3 H1 HT 0.417 1.008 0 + 22480 WT1 7788 TIP3 H2 HT 0.417 1.008 0 + 22481 WT1 7789 TIP3 OH2 OT -0.834 15.9994 0 + 22482 WT1 7789 TIP3 H1 HT 0.417 1.008 0 + 22483 WT1 7789 TIP3 H2 HT 0.417 1.008 0 + 22484 WT1 7790 TIP3 OH2 OT -0.834 15.9994 0 + 22485 WT1 7790 TIP3 H1 HT 0.417 1.008 0 + 22486 WT1 7790 TIP3 H2 HT 0.417 1.008 0 + 22487 WT1 7791 TIP3 OH2 OT -0.834 15.9994 0 + 22488 WT1 7791 TIP3 H1 HT 0.417 1.008 0 + 22489 WT1 7791 TIP3 H2 HT 0.417 1.008 0 + 22490 WT1 7792 TIP3 OH2 OT -0.834 15.9994 0 + 22491 WT1 7792 TIP3 H1 HT 0.417 1.008 0 + 22492 WT1 7792 TIP3 H2 HT 0.417 1.008 0 + 22493 WT1 7793 TIP3 OH2 OT -0.834 15.9994 0 + 22494 WT1 7793 TIP3 H1 HT 0.417 1.008 0 + 22495 WT1 7793 TIP3 H2 HT 0.417 1.008 0 + 22496 WT1 7794 TIP3 OH2 OT -0.834 15.9994 0 + 22497 WT1 7794 TIP3 H1 HT 0.417 1.008 0 + 22498 WT1 7794 TIP3 H2 HT 0.417 1.008 0 + 22499 WT1 7796 TIP3 OH2 OT -0.834 15.9994 0 + 22500 WT1 7796 TIP3 H1 HT 0.417 1.008 0 + 22501 WT1 7796 TIP3 H2 HT 0.417 1.008 0 + 22502 WT1 7797 TIP3 OH2 OT -0.834 15.9994 0 + 22503 WT1 7797 TIP3 H1 HT 0.417 1.008 0 + 22504 WT1 7797 TIP3 H2 HT 0.417 1.008 0 + 22505 WT1 7798 TIP3 OH2 OT -0.834 15.9994 0 + 22506 WT1 7798 TIP3 H1 HT 0.417 1.008 0 + 22507 WT1 7798 TIP3 H2 HT 0.417 1.008 0 + 22508 WT1 7799 TIP3 OH2 OT -0.834 15.9994 0 + 22509 WT1 7799 TIP3 H1 HT 0.417 1.008 0 + 22510 WT1 7799 TIP3 H2 HT 0.417 1.008 0 + 22511 WT1 7800 TIP3 OH2 OT -0.834 15.9994 0 + 22512 WT1 7800 TIP3 H1 HT 0.417 1.008 0 + 22513 WT1 7800 TIP3 H2 HT 0.417 1.008 0 + 22514 WT1 7801 TIP3 OH2 OT -0.834 15.9994 0 + 22515 WT1 7801 TIP3 H1 HT 0.417 1.008 0 + 22516 WT1 7801 TIP3 H2 HT 0.417 1.008 0 + 22517 WT1 7802 TIP3 OH2 OT -0.834 15.9994 0 + 22518 WT1 7802 TIP3 H1 HT 0.417 1.008 0 + 22519 WT1 7802 TIP3 H2 HT 0.417 1.008 0 + 22520 WT1 7803 TIP3 OH2 OT -0.834 15.9994 0 + 22521 WT1 7803 TIP3 H1 HT 0.417 1.008 0 + 22522 WT1 7803 TIP3 H2 HT 0.417 1.008 0 + 22523 WT1 7804 TIP3 OH2 OT -0.834 15.9994 0 + 22524 WT1 7804 TIP3 H1 HT 0.417 1.008 0 + 22525 WT1 7804 TIP3 H2 HT 0.417 1.008 0 + 22526 WT1 7805 TIP3 OH2 OT -0.834 15.9994 0 + 22527 WT1 7805 TIP3 H1 HT 0.417 1.008 0 + 22528 WT1 7805 TIP3 H2 HT 0.417 1.008 0 + 22529 WT1 7807 TIP3 OH2 OT -0.834 15.9994 0 + 22530 WT1 7807 TIP3 H1 HT 0.417 1.008 0 + 22531 WT1 7807 TIP3 H2 HT 0.417 1.008 0 + 22532 WT1 7808 TIP3 OH2 OT -0.834 15.9994 0 + 22533 WT1 7808 TIP3 H1 HT 0.417 1.008 0 + 22534 WT1 7808 TIP3 H2 HT 0.417 1.008 0 + 22535 WT1 7809 TIP3 OH2 OT -0.834 15.9994 0 + 22536 WT1 7809 TIP3 H1 HT 0.417 1.008 0 + 22537 WT1 7809 TIP3 H2 HT 0.417 1.008 0 + 22538 WT1 7810 TIP3 OH2 OT -0.834 15.9994 0 + 22539 WT1 7810 TIP3 H1 HT 0.417 1.008 0 + 22540 WT1 7810 TIP3 H2 HT 0.417 1.008 0 + 22541 WT1 7811 TIP3 OH2 OT -0.834 15.9994 0 + 22542 WT1 7811 TIP3 H1 HT 0.417 1.008 0 + 22543 WT1 7811 TIP3 H2 HT 0.417 1.008 0 + 22544 WT1 7812 TIP3 OH2 OT -0.834 15.9994 0 + 22545 WT1 7812 TIP3 H1 HT 0.417 1.008 0 + 22546 WT1 7812 TIP3 H2 HT 0.417 1.008 0 + 22547 WT1 7813 TIP3 OH2 OT -0.834 15.9994 0 + 22548 WT1 7813 TIP3 H1 HT 0.417 1.008 0 + 22549 WT1 7813 TIP3 H2 HT 0.417 1.008 0 + 22550 WT1 7814 TIP3 OH2 OT -0.834 15.9994 0 + 22551 WT1 7814 TIP3 H1 HT 0.417 1.008 0 + 22552 WT1 7814 TIP3 H2 HT 0.417 1.008 0 + 22553 WT1 7815 TIP3 OH2 OT -0.834 15.9994 0 + 22554 WT1 7815 TIP3 H1 HT 0.417 1.008 0 + 22555 WT1 7815 TIP3 H2 HT 0.417 1.008 0 + 22556 WT1 7816 TIP3 OH2 OT -0.834 15.9994 0 + 22557 WT1 7816 TIP3 H1 HT 0.417 1.008 0 + 22558 WT1 7816 TIP3 H2 HT 0.417 1.008 0 + 22559 WT1 7817 TIP3 OH2 OT -0.834 15.9994 0 + 22560 WT1 7817 TIP3 H1 HT 0.417 1.008 0 + 22561 WT1 7817 TIP3 H2 HT 0.417 1.008 0 + 22562 WT1 7818 TIP3 OH2 OT -0.834 15.9994 0 + 22563 WT1 7818 TIP3 H1 HT 0.417 1.008 0 + 22564 WT1 7818 TIP3 H2 HT 0.417 1.008 0 + 22565 WT1 7819 TIP3 OH2 OT -0.834 15.9994 0 + 22566 WT1 7819 TIP3 H1 HT 0.417 1.008 0 + 22567 WT1 7819 TIP3 H2 HT 0.417 1.008 0 + 22568 WT1 7820 TIP3 OH2 OT -0.834 15.9994 0 + 22569 WT1 7820 TIP3 H1 HT 0.417 1.008 0 + 22570 WT1 7820 TIP3 H2 HT 0.417 1.008 0 + 22571 WT1 7821 TIP3 OH2 OT -0.834 15.9994 0 + 22572 WT1 7821 TIP3 H1 HT 0.417 1.008 0 + 22573 WT1 7821 TIP3 H2 HT 0.417 1.008 0 + 22574 WT1 7822 TIP3 OH2 OT -0.834 15.9994 0 + 22575 WT1 7822 TIP3 H1 HT 0.417 1.008 0 + 22576 WT1 7822 TIP3 H2 HT 0.417 1.008 0 + 22577 WT1 7823 TIP3 OH2 OT -0.834 15.9994 0 + 22578 WT1 7823 TIP3 H1 HT 0.417 1.008 0 + 22579 WT1 7823 TIP3 H2 HT 0.417 1.008 0 + 22580 WT1 7824 TIP3 OH2 OT -0.834 15.9994 0 + 22581 WT1 7824 TIP3 H1 HT 0.417 1.008 0 + 22582 WT1 7824 TIP3 H2 HT 0.417 1.008 0 + 22583 WT1 7825 TIP3 OH2 OT -0.834 15.9994 0 + 22584 WT1 7825 TIP3 H1 HT 0.417 1.008 0 + 22585 WT1 7825 TIP3 H2 HT 0.417 1.008 0 + 22586 WT1 7826 TIP3 OH2 OT -0.834 15.9994 0 + 22587 WT1 7826 TIP3 H1 HT 0.417 1.008 0 + 22588 WT1 7826 TIP3 H2 HT 0.417 1.008 0 + 22589 WT1 7827 TIP3 OH2 OT -0.834 15.9994 0 + 22590 WT1 7827 TIP3 H1 HT 0.417 1.008 0 + 22591 WT1 7827 TIP3 H2 HT 0.417 1.008 0 + 22592 WT1 7828 TIP3 OH2 OT -0.834 15.9994 0 + 22593 WT1 7828 TIP3 H1 HT 0.417 1.008 0 + 22594 WT1 7828 TIP3 H2 HT 0.417 1.008 0 + 22595 WT1 7829 TIP3 OH2 OT -0.834 15.9994 0 + 22596 WT1 7829 TIP3 H1 HT 0.417 1.008 0 + 22597 WT1 7829 TIP3 H2 HT 0.417 1.008 0 + 22598 WT1 7830 TIP3 OH2 OT -0.834 15.9994 0 + 22599 WT1 7830 TIP3 H1 HT 0.417 1.008 0 + 22600 WT1 7830 TIP3 H2 HT 0.417 1.008 0 + 22601 WT1 7831 TIP3 OH2 OT -0.834 15.9994 0 + 22602 WT1 7831 TIP3 H1 HT 0.417 1.008 0 + 22603 WT1 7831 TIP3 H2 HT 0.417 1.008 0 + 22604 WT1 7832 TIP3 OH2 OT -0.834 15.9994 0 + 22605 WT1 7832 TIP3 H1 HT 0.417 1.008 0 + 22606 WT1 7832 TIP3 H2 HT 0.417 1.008 0 + 22607 WT1 7833 TIP3 OH2 OT -0.834 15.9994 0 + 22608 WT1 7833 TIP3 H1 HT 0.417 1.008 0 + 22609 WT1 7833 TIP3 H2 HT 0.417 1.008 0 + 22610 WT1 7834 TIP3 OH2 OT -0.834 15.9994 0 + 22611 WT1 7834 TIP3 H1 HT 0.417 1.008 0 + 22612 WT1 7834 TIP3 H2 HT 0.417 1.008 0 + 22613 WT1 7835 TIP3 OH2 OT -0.834 15.9994 0 + 22614 WT1 7835 TIP3 H1 HT 0.417 1.008 0 + 22615 WT1 7835 TIP3 H2 HT 0.417 1.008 0 + 22616 WT1 7836 TIP3 OH2 OT -0.834 15.9994 0 + 22617 WT1 7836 TIP3 H1 HT 0.417 1.008 0 + 22618 WT1 7836 TIP3 H2 HT 0.417 1.008 0 + 22619 WT1 7837 TIP3 OH2 OT -0.834 15.9994 0 + 22620 WT1 7837 TIP3 H1 HT 0.417 1.008 0 + 22621 WT1 7837 TIP3 H2 HT 0.417 1.008 0 + 22622 WT1 7838 TIP3 OH2 OT -0.834 15.9994 0 + 22623 WT1 7838 TIP3 H1 HT 0.417 1.008 0 + 22624 WT1 7838 TIP3 H2 HT 0.417 1.008 0 + 22625 WT1 7839 TIP3 OH2 OT -0.834 15.9994 0 + 22626 WT1 7839 TIP3 H1 HT 0.417 1.008 0 + 22627 WT1 7839 TIP3 H2 HT 0.417 1.008 0 + 22628 WT1 7840 TIP3 OH2 OT -0.834 15.9994 0 + 22629 WT1 7840 TIP3 H1 HT 0.417 1.008 0 + 22630 WT1 7840 TIP3 H2 HT 0.417 1.008 0 + 22631 WT1 7841 TIP3 OH2 OT -0.834 15.9994 0 + 22632 WT1 7841 TIP3 H1 HT 0.417 1.008 0 + 22633 WT1 7841 TIP3 H2 HT 0.417 1.008 0 + 22634 WT1 7842 TIP3 OH2 OT -0.834 15.9994 0 + 22635 WT1 7842 TIP3 H1 HT 0.417 1.008 0 + 22636 WT1 7842 TIP3 H2 HT 0.417 1.008 0 + 22637 WT1 7843 TIP3 OH2 OT -0.834 15.9994 0 + 22638 WT1 7843 TIP3 H1 HT 0.417 1.008 0 + 22639 WT1 7843 TIP3 H2 HT 0.417 1.008 0 + 22640 WT1 7844 TIP3 OH2 OT -0.834 15.9994 0 + 22641 WT1 7844 TIP3 H1 HT 0.417 1.008 0 + 22642 WT1 7844 TIP3 H2 HT 0.417 1.008 0 + 22643 WT1 7845 TIP3 OH2 OT -0.834 15.9994 0 + 22644 WT1 7845 TIP3 H1 HT 0.417 1.008 0 + 22645 WT1 7845 TIP3 H2 HT 0.417 1.008 0 + 22646 WT1 7846 TIP3 OH2 OT -0.834 15.9994 0 + 22647 WT1 7846 TIP3 H1 HT 0.417 1.008 0 + 22648 WT1 7846 TIP3 H2 HT 0.417 1.008 0 + 22649 WT1 7847 TIP3 OH2 OT -0.834 15.9994 0 + 22650 WT1 7847 TIP3 H1 HT 0.417 1.008 0 + 22651 WT1 7847 TIP3 H2 HT 0.417 1.008 0 + 22652 WT1 7849 TIP3 OH2 OT -0.834 15.9994 0 + 22653 WT1 7849 TIP3 H1 HT 0.417 1.008 0 + 22654 WT1 7849 TIP3 H2 HT 0.417 1.008 0 + 22655 WT1 7850 TIP3 OH2 OT -0.834 15.9994 0 + 22656 WT1 7850 TIP3 H1 HT 0.417 1.008 0 + 22657 WT1 7850 TIP3 H2 HT 0.417 1.008 0 + 22658 WT1 7851 TIP3 OH2 OT -0.834 15.9994 0 + 22659 WT1 7851 TIP3 H1 HT 0.417 1.008 0 + 22660 WT1 7851 TIP3 H2 HT 0.417 1.008 0 + 22661 WT1 7852 TIP3 OH2 OT -0.834 15.9994 0 + 22662 WT1 7852 TIP3 H1 HT 0.417 1.008 0 + 22663 WT1 7852 TIP3 H2 HT 0.417 1.008 0 + 22664 WT1 7853 TIP3 OH2 OT -0.834 15.9994 0 + 22665 WT1 7853 TIP3 H1 HT 0.417 1.008 0 + 22666 WT1 7853 TIP3 H2 HT 0.417 1.008 0 + 22667 WT1 7854 TIP3 OH2 OT -0.834 15.9994 0 + 22668 WT1 7854 TIP3 H1 HT 0.417 1.008 0 + 22669 WT1 7854 TIP3 H2 HT 0.417 1.008 0 + 22670 WT1 7856 TIP3 OH2 OT -0.834 15.9994 0 + 22671 WT1 7856 TIP3 H1 HT 0.417 1.008 0 + 22672 WT1 7856 TIP3 H2 HT 0.417 1.008 0 + 22673 WT1 7857 TIP3 OH2 OT -0.834 15.9994 0 + 22674 WT1 7857 TIP3 H1 HT 0.417 1.008 0 + 22675 WT1 7857 TIP3 H2 HT 0.417 1.008 0 + 22676 WT1 7858 TIP3 OH2 OT -0.834 15.9994 0 + 22677 WT1 7858 TIP3 H1 HT 0.417 1.008 0 + 22678 WT1 7858 TIP3 H2 HT 0.417 1.008 0 + 22679 WT1 7859 TIP3 OH2 OT -0.834 15.9994 0 + 22680 WT1 7859 TIP3 H1 HT 0.417 1.008 0 + 22681 WT1 7859 TIP3 H2 HT 0.417 1.008 0 + 22682 WT1 7860 TIP3 OH2 OT -0.834 15.9994 0 + 22683 WT1 7860 TIP3 H1 HT 0.417 1.008 0 + 22684 WT1 7860 TIP3 H2 HT 0.417 1.008 0 + 22685 WT1 7861 TIP3 OH2 OT -0.834 15.9994 0 + 22686 WT1 7861 TIP3 H1 HT 0.417 1.008 0 + 22687 WT1 7861 TIP3 H2 HT 0.417 1.008 0 + 22688 WT1 7862 TIP3 OH2 OT -0.834 15.9994 0 + 22689 WT1 7862 TIP3 H1 HT 0.417 1.008 0 + 22690 WT1 7862 TIP3 H2 HT 0.417 1.008 0 + 22691 WT1 7863 TIP3 OH2 OT -0.834 15.9994 0 + 22692 WT1 7863 TIP3 H1 HT 0.417 1.008 0 + 22693 WT1 7863 TIP3 H2 HT 0.417 1.008 0 + 22694 WT1 7864 TIP3 OH2 OT -0.834 15.9994 0 + 22695 WT1 7864 TIP3 H1 HT 0.417 1.008 0 + 22696 WT1 7864 TIP3 H2 HT 0.417 1.008 0 + 22697 WT1 7865 TIP3 OH2 OT -0.834 15.9994 0 + 22698 WT1 7865 TIP3 H1 HT 0.417 1.008 0 + 22699 WT1 7865 TIP3 H2 HT 0.417 1.008 0 + 22700 WT1 7866 TIP3 OH2 OT -0.834 15.9994 0 + 22701 WT1 7866 TIP3 H1 HT 0.417 1.008 0 + 22702 WT1 7866 TIP3 H2 HT 0.417 1.008 0 + 22703 WT1 7867 TIP3 OH2 OT -0.834 15.9994 0 + 22704 WT1 7867 TIP3 H1 HT 0.417 1.008 0 + 22705 WT1 7867 TIP3 H2 HT 0.417 1.008 0 + 22706 WT1 7868 TIP3 OH2 OT -0.834 15.9994 0 + 22707 WT1 7868 TIP3 H1 HT 0.417 1.008 0 + 22708 WT1 7868 TIP3 H2 HT 0.417 1.008 0 + 22709 WT1 7869 TIP3 OH2 OT -0.834 15.9994 0 + 22710 WT1 7869 TIP3 H1 HT 0.417 1.008 0 + 22711 WT1 7869 TIP3 H2 HT 0.417 1.008 0 + 22712 WT1 7870 TIP3 OH2 OT -0.834 15.9994 0 + 22713 WT1 7870 TIP3 H1 HT 0.417 1.008 0 + 22714 WT1 7870 TIP3 H2 HT 0.417 1.008 0 + 22715 WT1 7871 TIP3 OH2 OT -0.834 15.9994 0 + 22716 WT1 7871 TIP3 H1 HT 0.417 1.008 0 + 22717 WT1 7871 TIP3 H2 HT 0.417 1.008 0 + 22718 WT1 7872 TIP3 OH2 OT -0.834 15.9994 0 + 22719 WT1 7872 TIP3 H1 HT 0.417 1.008 0 + 22720 WT1 7872 TIP3 H2 HT 0.417 1.008 0 + 22721 WT1 7874 TIP3 OH2 OT -0.834 15.9994 0 + 22722 WT1 7874 TIP3 H1 HT 0.417 1.008 0 + 22723 WT1 7874 TIP3 H2 HT 0.417 1.008 0 + 22724 WT1 7875 TIP3 OH2 OT -0.834 15.9994 0 + 22725 WT1 7875 TIP3 H1 HT 0.417 1.008 0 + 22726 WT1 7875 TIP3 H2 HT 0.417 1.008 0 + 22727 WT1 7877 TIP3 OH2 OT -0.834 15.9994 0 + 22728 WT1 7877 TIP3 H1 HT 0.417 1.008 0 + 22729 WT1 7877 TIP3 H2 HT 0.417 1.008 0 + 22730 WT1 7878 TIP3 OH2 OT -0.834 15.9994 0 + 22731 WT1 7878 TIP3 H1 HT 0.417 1.008 0 + 22732 WT1 7878 TIP3 H2 HT 0.417 1.008 0 + 22733 WT1 7879 TIP3 OH2 OT -0.834 15.9994 0 + 22734 WT1 7879 TIP3 H1 HT 0.417 1.008 0 + 22735 WT1 7879 TIP3 H2 HT 0.417 1.008 0 + 22736 WT1 7880 TIP3 OH2 OT -0.834 15.9994 0 + 22737 WT1 7880 TIP3 H1 HT 0.417 1.008 0 + 22738 WT1 7880 TIP3 H2 HT 0.417 1.008 0 + 22739 WT1 7881 TIP3 OH2 OT -0.834 15.9994 0 + 22740 WT1 7881 TIP3 H1 HT 0.417 1.008 0 + 22741 WT1 7881 TIP3 H2 HT 0.417 1.008 0 + 22742 WT1 7882 TIP3 OH2 OT -0.834 15.9994 0 + 22743 WT1 7882 TIP3 H1 HT 0.417 1.008 0 + 22744 WT1 7882 TIP3 H2 HT 0.417 1.008 0 + 22745 WT1 7883 TIP3 OH2 OT -0.834 15.9994 0 + 22746 WT1 7883 TIP3 H1 HT 0.417 1.008 0 + 22747 WT1 7883 TIP3 H2 HT 0.417 1.008 0 + 22748 WT1 7884 TIP3 OH2 OT -0.834 15.9994 0 + 22749 WT1 7884 TIP3 H1 HT 0.417 1.008 0 + 22750 WT1 7884 TIP3 H2 HT 0.417 1.008 0 + 22751 WT1 7885 TIP3 OH2 OT -0.834 15.9994 0 + 22752 WT1 7885 TIP3 H1 HT 0.417 1.008 0 + 22753 WT1 7885 TIP3 H2 HT 0.417 1.008 0 + 22754 WT1 7886 TIP3 OH2 OT -0.834 15.9994 0 + 22755 WT1 7886 TIP3 H1 HT 0.417 1.008 0 + 22756 WT1 7886 TIP3 H2 HT 0.417 1.008 0 + 22757 WT1 7887 TIP3 OH2 OT -0.834 15.9994 0 + 22758 WT1 7887 TIP3 H1 HT 0.417 1.008 0 + 22759 WT1 7887 TIP3 H2 HT 0.417 1.008 0 + 22760 WT1 7888 TIP3 OH2 OT -0.834 15.9994 0 + 22761 WT1 7888 TIP3 H1 HT 0.417 1.008 0 + 22762 WT1 7888 TIP3 H2 HT 0.417 1.008 0 + 22763 WT1 7889 TIP3 OH2 OT -0.834 15.9994 0 + 22764 WT1 7889 TIP3 H1 HT 0.417 1.008 0 + 22765 WT1 7889 TIP3 H2 HT 0.417 1.008 0 + 22766 WT1 7890 TIP3 OH2 OT -0.834 15.9994 0 + 22767 WT1 7890 TIP3 H1 HT 0.417 1.008 0 + 22768 WT1 7890 TIP3 H2 HT 0.417 1.008 0 + 22769 WT1 7891 TIP3 OH2 OT -0.834 15.9994 0 + 22770 WT1 7891 TIP3 H1 HT 0.417 1.008 0 + 22771 WT1 7891 TIP3 H2 HT 0.417 1.008 0 + 22772 WT1 7892 TIP3 OH2 OT -0.834 15.9994 0 + 22773 WT1 7892 TIP3 H1 HT 0.417 1.008 0 + 22774 WT1 7892 TIP3 H2 HT 0.417 1.008 0 + 22775 WT1 7893 TIP3 OH2 OT -0.834 15.9994 0 + 22776 WT1 7893 TIP3 H1 HT 0.417 1.008 0 + 22777 WT1 7893 TIP3 H2 HT 0.417 1.008 0 + 22778 WT1 7895 TIP3 OH2 OT -0.834 15.9994 0 + 22779 WT1 7895 TIP3 H1 HT 0.417 1.008 0 + 22780 WT1 7895 TIP3 H2 HT 0.417 1.008 0 + 22781 WT1 7896 TIP3 OH2 OT -0.834 15.9994 0 + 22782 WT1 7896 TIP3 H1 HT 0.417 1.008 0 + 22783 WT1 7896 TIP3 H2 HT 0.417 1.008 0 + 22784 WT1 7897 TIP3 OH2 OT -0.834 15.9994 0 + 22785 WT1 7897 TIP3 H1 HT 0.417 1.008 0 + 22786 WT1 7897 TIP3 H2 HT 0.417 1.008 0 + 22787 WT1 7898 TIP3 OH2 OT -0.834 15.9994 0 + 22788 WT1 7898 TIP3 H1 HT 0.417 1.008 0 + 22789 WT1 7898 TIP3 H2 HT 0.417 1.008 0 + 22790 WT1 7899 TIP3 OH2 OT -0.834 15.9994 0 + 22791 WT1 7899 TIP3 H1 HT 0.417 1.008 0 + 22792 WT1 7899 TIP3 H2 HT 0.417 1.008 0 + 22793 WT1 7900 TIP3 OH2 OT -0.834 15.9994 0 + 22794 WT1 7900 TIP3 H1 HT 0.417 1.008 0 + 22795 WT1 7900 TIP3 H2 HT 0.417 1.008 0 + 22796 WT1 7901 TIP3 OH2 OT -0.834 15.9994 0 + 22797 WT1 7901 TIP3 H1 HT 0.417 1.008 0 + 22798 WT1 7901 TIP3 H2 HT 0.417 1.008 0 + 22799 WT1 7902 TIP3 OH2 OT -0.834 15.9994 0 + 22800 WT1 7902 TIP3 H1 HT 0.417 1.008 0 + 22801 WT1 7902 TIP3 H2 HT 0.417 1.008 0 + 22802 WT1 7903 TIP3 OH2 OT -0.834 15.9994 0 + 22803 WT1 7903 TIP3 H1 HT 0.417 1.008 0 + 22804 WT1 7903 TIP3 H2 HT 0.417 1.008 0 + 22805 WT1 7904 TIP3 OH2 OT -0.834 15.9994 0 + 22806 WT1 7904 TIP3 H1 HT 0.417 1.008 0 + 22807 WT1 7904 TIP3 H2 HT 0.417 1.008 0 + 22808 WT1 7905 TIP3 OH2 OT -0.834 15.9994 0 + 22809 WT1 7905 TIP3 H1 HT 0.417 1.008 0 + 22810 WT1 7905 TIP3 H2 HT 0.417 1.008 0 + 22811 WT1 7906 TIP3 OH2 OT -0.834 15.9994 0 + 22812 WT1 7906 TIP3 H1 HT 0.417 1.008 0 + 22813 WT1 7906 TIP3 H2 HT 0.417 1.008 0 + 22814 WT1 7907 TIP3 OH2 OT -0.834 15.9994 0 + 22815 WT1 7907 TIP3 H1 HT 0.417 1.008 0 + 22816 WT1 7907 TIP3 H2 HT 0.417 1.008 0 + 22817 WT1 7908 TIP3 OH2 OT -0.834 15.9994 0 + 22818 WT1 7908 TIP3 H1 HT 0.417 1.008 0 + 22819 WT1 7908 TIP3 H2 HT 0.417 1.008 0 + 22820 WT1 7909 TIP3 OH2 OT -0.834 15.9994 0 + 22821 WT1 7909 TIP3 H1 HT 0.417 1.008 0 + 22822 WT1 7909 TIP3 H2 HT 0.417 1.008 0 + 22823 WT1 7910 TIP3 OH2 OT -0.834 15.9994 0 + 22824 WT1 7910 TIP3 H1 HT 0.417 1.008 0 + 22825 WT1 7910 TIP3 H2 HT 0.417 1.008 0 + 22826 WT1 7911 TIP3 OH2 OT -0.834 15.9994 0 + 22827 WT1 7911 TIP3 H1 HT 0.417 1.008 0 + 22828 WT1 7911 TIP3 H2 HT 0.417 1.008 0 + 22829 WT1 7912 TIP3 OH2 OT -0.834 15.9994 0 + 22830 WT1 7912 TIP3 H1 HT 0.417 1.008 0 + 22831 WT1 7912 TIP3 H2 HT 0.417 1.008 0 + 22832 WT1 7913 TIP3 OH2 OT -0.834 15.9994 0 + 22833 WT1 7913 TIP3 H1 HT 0.417 1.008 0 + 22834 WT1 7913 TIP3 H2 HT 0.417 1.008 0 + 22835 WT1 7914 TIP3 OH2 OT -0.834 15.9994 0 + 22836 WT1 7914 TIP3 H1 HT 0.417 1.008 0 + 22837 WT1 7914 TIP3 H2 HT 0.417 1.008 0 + 22838 WT1 7915 TIP3 OH2 OT -0.834 15.9994 0 + 22839 WT1 7915 TIP3 H1 HT 0.417 1.008 0 + 22840 WT1 7915 TIP3 H2 HT 0.417 1.008 0 + 22841 WT1 7916 TIP3 OH2 OT -0.834 15.9994 0 + 22842 WT1 7916 TIP3 H1 HT 0.417 1.008 0 + 22843 WT1 7916 TIP3 H2 HT 0.417 1.008 0 + 22844 WT1 7917 TIP3 OH2 OT -0.834 15.9994 0 + 22845 WT1 7917 TIP3 H1 HT 0.417 1.008 0 + 22846 WT1 7917 TIP3 H2 HT 0.417 1.008 0 + 22847 WT1 7918 TIP3 OH2 OT -0.834 15.9994 0 + 22848 WT1 7918 TIP3 H1 HT 0.417 1.008 0 + 22849 WT1 7918 TIP3 H2 HT 0.417 1.008 0 + 22850 WT1 7919 TIP3 OH2 OT -0.834 15.9994 0 + 22851 WT1 7919 TIP3 H1 HT 0.417 1.008 0 + 22852 WT1 7919 TIP3 H2 HT 0.417 1.008 0 + 22853 WT1 7920 TIP3 OH2 OT -0.834 15.9994 0 + 22854 WT1 7920 TIP3 H1 HT 0.417 1.008 0 + 22855 WT1 7920 TIP3 H2 HT 0.417 1.008 0 + 22856 WT1 7921 TIP3 OH2 OT -0.834 15.9994 0 + 22857 WT1 7921 TIP3 H1 HT 0.417 1.008 0 + 22858 WT1 7921 TIP3 H2 HT 0.417 1.008 0 + 22859 WT1 7922 TIP3 OH2 OT -0.834 15.9994 0 + 22860 WT1 7922 TIP3 H1 HT 0.417 1.008 0 + 22861 WT1 7922 TIP3 H2 HT 0.417 1.008 0 + 22862 WT1 7923 TIP3 OH2 OT -0.834 15.9994 0 + 22863 WT1 7923 TIP3 H1 HT 0.417 1.008 0 + 22864 WT1 7923 TIP3 H2 HT 0.417 1.008 0 + 22865 WT1 7924 TIP3 OH2 OT -0.834 15.9994 0 + 22866 WT1 7924 TIP3 H1 HT 0.417 1.008 0 + 22867 WT1 7924 TIP3 H2 HT 0.417 1.008 0 + 22868 WT1 7925 TIP3 OH2 OT -0.834 15.9994 0 + 22869 WT1 7925 TIP3 H1 HT 0.417 1.008 0 + 22870 WT1 7925 TIP3 H2 HT 0.417 1.008 0 + 22871 WT1 7926 TIP3 OH2 OT -0.834 15.9994 0 + 22872 WT1 7926 TIP3 H1 HT 0.417 1.008 0 + 22873 WT1 7926 TIP3 H2 HT 0.417 1.008 0 + 22874 WT1 7927 TIP3 OH2 OT -0.834 15.9994 0 + 22875 WT1 7927 TIP3 H1 HT 0.417 1.008 0 + 22876 WT1 7927 TIP3 H2 HT 0.417 1.008 0 + 22877 WT1 7928 TIP3 OH2 OT -0.834 15.9994 0 + 22878 WT1 7928 TIP3 H1 HT 0.417 1.008 0 + 22879 WT1 7928 TIP3 H2 HT 0.417 1.008 0 + 22880 WT1 7929 TIP3 OH2 OT -0.834 15.9994 0 + 22881 WT1 7929 TIP3 H1 HT 0.417 1.008 0 + 22882 WT1 7929 TIP3 H2 HT 0.417 1.008 0 + 22883 WT1 7930 TIP3 OH2 OT -0.834 15.9994 0 + 22884 WT1 7930 TIP3 H1 HT 0.417 1.008 0 + 22885 WT1 7930 TIP3 H2 HT 0.417 1.008 0 + 22886 WT1 7931 TIP3 OH2 OT -0.834 15.9994 0 + 22887 WT1 7931 TIP3 H1 HT 0.417 1.008 0 + 22888 WT1 7931 TIP3 H2 HT 0.417 1.008 0 + 22889 WT1 7932 TIP3 OH2 OT -0.834 15.9994 0 + 22890 WT1 7932 TIP3 H1 HT 0.417 1.008 0 + 22891 WT1 7932 TIP3 H2 HT 0.417 1.008 0 + 22892 WT1 7933 TIP3 OH2 OT -0.834 15.9994 0 + 22893 WT1 7933 TIP3 H1 HT 0.417 1.008 0 + 22894 WT1 7933 TIP3 H2 HT 0.417 1.008 0 + 22895 WT1 7934 TIP3 OH2 OT -0.834 15.9994 0 + 22896 WT1 7934 TIP3 H1 HT 0.417 1.008 0 + 22897 WT1 7934 TIP3 H2 HT 0.417 1.008 0 + 22898 WT1 7935 TIP3 OH2 OT -0.834 15.9994 0 + 22899 WT1 7935 TIP3 H1 HT 0.417 1.008 0 + 22900 WT1 7935 TIP3 H2 HT 0.417 1.008 0 + 22901 WT1 7936 TIP3 OH2 OT -0.834 15.9994 0 + 22902 WT1 7936 TIP3 H1 HT 0.417 1.008 0 + 22903 WT1 7936 TIP3 H2 HT 0.417 1.008 0 + 22904 WT1 7937 TIP3 OH2 OT -0.834 15.9994 0 + 22905 WT1 7937 TIP3 H1 HT 0.417 1.008 0 + 22906 WT1 7937 TIP3 H2 HT 0.417 1.008 0 + 22907 WT1 7938 TIP3 OH2 OT -0.834 15.9994 0 + 22908 WT1 7938 TIP3 H1 HT 0.417 1.008 0 + 22909 WT1 7938 TIP3 H2 HT 0.417 1.008 0 + 22910 WT1 7939 TIP3 OH2 OT -0.834 15.9994 0 + 22911 WT1 7939 TIP3 H1 HT 0.417 1.008 0 + 22912 WT1 7939 TIP3 H2 HT 0.417 1.008 0 + 22913 WT1 7940 TIP3 OH2 OT -0.834 15.9994 0 + 22914 WT1 7940 TIP3 H1 HT 0.417 1.008 0 + 22915 WT1 7940 TIP3 H2 HT 0.417 1.008 0 + 22916 WT1 7941 TIP3 OH2 OT -0.834 15.9994 0 + 22917 WT1 7941 TIP3 H1 HT 0.417 1.008 0 + 22918 WT1 7941 TIP3 H2 HT 0.417 1.008 0 + 22919 WT1 7942 TIP3 OH2 OT -0.834 15.9994 0 + 22920 WT1 7942 TIP3 H1 HT 0.417 1.008 0 + 22921 WT1 7942 TIP3 H2 HT 0.417 1.008 0 + 22922 WT1 7943 TIP3 OH2 OT -0.834 15.9994 0 + 22923 WT1 7943 TIP3 H1 HT 0.417 1.008 0 + 22924 WT1 7943 TIP3 H2 HT 0.417 1.008 0 + 22925 WT1 7944 TIP3 OH2 OT -0.834 15.9994 0 + 22926 WT1 7944 TIP3 H1 HT 0.417 1.008 0 + 22927 WT1 7944 TIP3 H2 HT 0.417 1.008 0 + 22928 WT1 7945 TIP3 OH2 OT -0.834 15.9994 0 + 22929 WT1 7945 TIP3 H1 HT 0.417 1.008 0 + 22930 WT1 7945 TIP3 H2 HT 0.417 1.008 0 + 22931 WT1 7946 TIP3 OH2 OT -0.834 15.9994 0 + 22932 WT1 7946 TIP3 H1 HT 0.417 1.008 0 + 22933 WT1 7946 TIP3 H2 HT 0.417 1.008 0 + 22934 WT1 7947 TIP3 OH2 OT -0.834 15.9994 0 + 22935 WT1 7947 TIP3 H1 HT 0.417 1.008 0 + 22936 WT1 7947 TIP3 H2 HT 0.417 1.008 0 + 22937 WT1 7948 TIP3 OH2 OT -0.834 15.9994 0 + 22938 WT1 7948 TIP3 H1 HT 0.417 1.008 0 + 22939 WT1 7948 TIP3 H2 HT 0.417 1.008 0 + 22940 WT1 7949 TIP3 OH2 OT -0.834 15.9994 0 + 22941 WT1 7949 TIP3 H1 HT 0.417 1.008 0 + 22942 WT1 7949 TIP3 H2 HT 0.417 1.008 0 + 22943 WT1 7950 TIP3 OH2 OT -0.834 15.9994 0 + 22944 WT1 7950 TIP3 H1 HT 0.417 1.008 0 + 22945 WT1 7950 TIP3 H2 HT 0.417 1.008 0 + 22946 WT1 7951 TIP3 OH2 OT -0.834 15.9994 0 + 22947 WT1 7951 TIP3 H1 HT 0.417 1.008 0 + 22948 WT1 7951 TIP3 H2 HT 0.417 1.008 0 + 22949 WT1 7952 TIP3 OH2 OT -0.834 15.9994 0 + 22950 WT1 7952 TIP3 H1 HT 0.417 1.008 0 + 22951 WT1 7952 TIP3 H2 HT 0.417 1.008 0 + 22952 WT1 7953 TIP3 OH2 OT -0.834 15.9994 0 + 22953 WT1 7953 TIP3 H1 HT 0.417 1.008 0 + 22954 WT1 7953 TIP3 H2 HT 0.417 1.008 0 + 22955 WT1 7954 TIP3 OH2 OT -0.834 15.9994 0 + 22956 WT1 7954 TIP3 H1 HT 0.417 1.008 0 + 22957 WT1 7954 TIP3 H2 HT 0.417 1.008 0 + 22958 WT1 7955 TIP3 OH2 OT -0.834 15.9994 0 + 22959 WT1 7955 TIP3 H1 HT 0.417 1.008 0 + 22960 WT1 7955 TIP3 H2 HT 0.417 1.008 0 + 22961 WT1 7957 TIP3 OH2 OT -0.834 15.9994 0 + 22962 WT1 7957 TIP3 H1 HT 0.417 1.008 0 + 22963 WT1 7957 TIP3 H2 HT 0.417 1.008 0 + 22964 WT1 7958 TIP3 OH2 OT -0.834 15.9994 0 + 22965 WT1 7958 TIP3 H1 HT 0.417 1.008 0 + 22966 WT1 7958 TIP3 H2 HT 0.417 1.008 0 + 22967 WT1 7959 TIP3 OH2 OT -0.834 15.9994 0 + 22968 WT1 7959 TIP3 H1 HT 0.417 1.008 0 + 22969 WT1 7959 TIP3 H2 HT 0.417 1.008 0 + 22970 WT1 7960 TIP3 OH2 OT -0.834 15.9994 0 + 22971 WT1 7960 TIP3 H1 HT 0.417 1.008 0 + 22972 WT1 7960 TIP3 H2 HT 0.417 1.008 0 + 22973 WT1 7962 TIP3 OH2 OT -0.834 15.9994 0 + 22974 WT1 7962 TIP3 H1 HT 0.417 1.008 0 + 22975 WT1 7962 TIP3 H2 HT 0.417 1.008 0 + 22976 WT1 7963 TIP3 OH2 OT -0.834 15.9994 0 + 22977 WT1 7963 TIP3 H1 HT 0.417 1.008 0 + 22978 WT1 7963 TIP3 H2 HT 0.417 1.008 0 + 22979 WT1 7964 TIP3 OH2 OT -0.834 15.9994 0 + 22980 WT1 7964 TIP3 H1 HT 0.417 1.008 0 + 22981 WT1 7964 TIP3 H2 HT 0.417 1.008 0 + 22982 WT1 7965 TIP3 OH2 OT -0.834 15.9994 0 + 22983 WT1 7965 TIP3 H1 HT 0.417 1.008 0 + 22984 WT1 7965 TIP3 H2 HT 0.417 1.008 0 + 22985 WT1 7966 TIP3 OH2 OT -0.834 15.9994 0 + 22986 WT1 7966 TIP3 H1 HT 0.417 1.008 0 + 22987 WT1 7966 TIP3 H2 HT 0.417 1.008 0 + 22988 WT1 7967 TIP3 OH2 OT -0.834 15.9994 0 + 22989 WT1 7967 TIP3 H1 HT 0.417 1.008 0 + 22990 WT1 7967 TIP3 H2 HT 0.417 1.008 0 + 22991 WT1 7968 TIP3 OH2 OT -0.834 15.9994 0 + 22992 WT1 7968 TIP3 H1 HT 0.417 1.008 0 + 22993 WT1 7968 TIP3 H2 HT 0.417 1.008 0 + 22994 WT1 7969 TIP3 OH2 OT -0.834 15.9994 0 + 22995 WT1 7969 TIP3 H1 HT 0.417 1.008 0 + 22996 WT1 7969 TIP3 H2 HT 0.417 1.008 0 + 22997 WT1 7970 TIP3 OH2 OT -0.834 15.9994 0 + 22998 WT1 7970 TIP3 H1 HT 0.417 1.008 0 + 22999 WT1 7970 TIP3 H2 HT 0.417 1.008 0 + 23000 WT1 7971 TIP3 OH2 OT -0.834 15.9994 0 + 23001 WT1 7971 TIP3 H1 HT 0.417 1.008 0 + 23002 WT1 7971 TIP3 H2 HT 0.417 1.008 0 + 23003 WT1 7972 TIP3 OH2 OT -0.834 15.9994 0 + 23004 WT1 7972 TIP3 H1 HT 0.417 1.008 0 + 23005 WT1 7972 TIP3 H2 HT 0.417 1.008 0 + 23006 WT1 7973 TIP3 OH2 OT -0.834 15.9994 0 + 23007 WT1 7973 TIP3 H1 HT 0.417 1.008 0 + 23008 WT1 7973 TIP3 H2 HT 0.417 1.008 0 + 23009 WT1 7974 TIP3 OH2 OT -0.834 15.9994 0 + 23010 WT1 7974 TIP3 H1 HT 0.417 1.008 0 + 23011 WT1 7974 TIP3 H2 HT 0.417 1.008 0 + 23012 WT1 7975 TIP3 OH2 OT -0.834 15.9994 0 + 23013 WT1 7975 TIP3 H1 HT 0.417 1.008 0 + 23014 WT1 7975 TIP3 H2 HT 0.417 1.008 0 + 23015 WT1 7976 TIP3 OH2 OT -0.834 15.9994 0 + 23016 WT1 7976 TIP3 H1 HT 0.417 1.008 0 + 23017 WT1 7976 TIP3 H2 HT 0.417 1.008 0 + 23018 WT1 7977 TIP3 OH2 OT -0.834 15.9994 0 + 23019 WT1 7977 TIP3 H1 HT 0.417 1.008 0 + 23020 WT1 7977 TIP3 H2 HT 0.417 1.008 0 + 23021 WT1 7978 TIP3 OH2 OT -0.834 15.9994 0 + 23022 WT1 7978 TIP3 H1 HT 0.417 1.008 0 + 23023 WT1 7978 TIP3 H2 HT 0.417 1.008 0 + 23024 WT1 7979 TIP3 OH2 OT -0.834 15.9994 0 + 23025 WT1 7979 TIP3 H1 HT 0.417 1.008 0 + 23026 WT1 7979 TIP3 H2 HT 0.417 1.008 0 + 23027 WT1 7980 TIP3 OH2 OT -0.834 15.9994 0 + 23028 WT1 7980 TIP3 H1 HT 0.417 1.008 0 + 23029 WT1 7980 TIP3 H2 HT 0.417 1.008 0 + 23030 WT1 7981 TIP3 OH2 OT -0.834 15.9994 0 + 23031 WT1 7981 TIP3 H1 HT 0.417 1.008 0 + 23032 WT1 7981 TIP3 H2 HT 0.417 1.008 0 + 23033 WT1 7982 TIP3 OH2 OT -0.834 15.9994 0 + 23034 WT1 7982 TIP3 H1 HT 0.417 1.008 0 + 23035 WT1 7982 TIP3 H2 HT 0.417 1.008 0 + 23036 WT1 7983 TIP3 OH2 OT -0.834 15.9994 0 + 23037 WT1 7983 TIP3 H1 HT 0.417 1.008 0 + 23038 WT1 7983 TIP3 H2 HT 0.417 1.008 0 + 23039 WT1 7984 TIP3 OH2 OT -0.834 15.9994 0 + 23040 WT1 7984 TIP3 H1 HT 0.417 1.008 0 + 23041 WT1 7984 TIP3 H2 HT 0.417 1.008 0 + 23042 WT1 7985 TIP3 OH2 OT -0.834 15.9994 0 + 23043 WT1 7985 TIP3 H1 HT 0.417 1.008 0 + 23044 WT1 7985 TIP3 H2 HT 0.417 1.008 0 + 23045 WT1 7986 TIP3 OH2 OT -0.834 15.9994 0 + 23046 WT1 7986 TIP3 H1 HT 0.417 1.008 0 + 23047 WT1 7986 TIP3 H2 HT 0.417 1.008 0 + 23048 WT1 7987 TIP3 OH2 OT -0.834 15.9994 0 + 23049 WT1 7987 TIP3 H1 HT 0.417 1.008 0 + 23050 WT1 7987 TIP3 H2 HT 0.417 1.008 0 + 23051 WT1 7988 TIP3 OH2 OT -0.834 15.9994 0 + 23052 WT1 7988 TIP3 H1 HT 0.417 1.008 0 + 23053 WT1 7988 TIP3 H2 HT 0.417 1.008 0 + 23054 WT1 7989 TIP3 OH2 OT -0.834 15.9994 0 + 23055 WT1 7989 TIP3 H1 HT 0.417 1.008 0 + 23056 WT1 7989 TIP3 H2 HT 0.417 1.008 0 + 23057 WT1 7990 TIP3 OH2 OT -0.834 15.9994 0 + 23058 WT1 7990 TIP3 H1 HT 0.417 1.008 0 + 23059 WT1 7990 TIP3 H2 HT 0.417 1.008 0 + 23060 WT1 7991 TIP3 OH2 OT -0.834 15.9994 0 + 23061 WT1 7991 TIP3 H1 HT 0.417 1.008 0 + 23062 WT1 7991 TIP3 H2 HT 0.417 1.008 0 + 23063 WT1 7992 TIP3 OH2 OT -0.834 15.9994 0 + 23064 WT1 7992 TIP3 H1 HT 0.417 1.008 0 + 23065 WT1 7992 TIP3 H2 HT 0.417 1.008 0 + 23066 WT1 7993 TIP3 OH2 OT -0.834 15.9994 0 + 23067 WT1 7993 TIP3 H1 HT 0.417 1.008 0 + 23068 WT1 7993 TIP3 H2 HT 0.417 1.008 0 + 23069 WT1 7994 TIP3 OH2 OT -0.834 15.9994 0 + 23070 WT1 7994 TIP3 H1 HT 0.417 1.008 0 + 23071 WT1 7994 TIP3 H2 HT 0.417 1.008 0 + 23072 WT1 7995 TIP3 OH2 OT -0.834 15.9994 0 + 23073 WT1 7995 TIP3 H1 HT 0.417 1.008 0 + 23074 WT1 7995 TIP3 H2 HT 0.417 1.008 0 + 23075 WT1 7996 TIP3 OH2 OT -0.834 15.9994 0 + 23076 WT1 7996 TIP3 H1 HT 0.417 1.008 0 + 23077 WT1 7996 TIP3 H2 HT 0.417 1.008 0 + 23078 WT1 7997 TIP3 OH2 OT -0.834 15.9994 0 + 23079 WT1 7997 TIP3 H1 HT 0.417 1.008 0 + 23080 WT1 7997 TIP3 H2 HT 0.417 1.008 0 + 23081 WT1 7999 TIP3 OH2 OT -0.834 15.9994 0 + 23082 WT1 7999 TIP3 H1 HT 0.417 1.008 0 + 23083 WT1 7999 TIP3 H2 HT 0.417 1.008 0 + 23084 WT1 8000 TIP3 OH2 OT -0.834 15.9994 0 + 23085 WT1 8000 TIP3 H1 HT 0.417 1.008 0 + 23086 WT1 8000 TIP3 H2 HT 0.417 1.008 0 + 23087 WT1 8001 TIP3 OH2 OT -0.834 15.9994 0 + 23088 WT1 8001 TIP3 H1 HT 0.417 1.008 0 + 23089 WT1 8001 TIP3 H2 HT 0.417 1.008 0 + 23090 WT1 8002 TIP3 OH2 OT -0.834 15.9994 0 + 23091 WT1 8002 TIP3 H1 HT 0.417 1.008 0 + 23092 WT1 8002 TIP3 H2 HT 0.417 1.008 0 + 23093 WT1 8003 TIP3 OH2 OT -0.834 15.9994 0 + 23094 WT1 8003 TIP3 H1 HT 0.417 1.008 0 + 23095 WT1 8003 TIP3 H2 HT 0.417 1.008 0 + 23096 WT1 8004 TIP3 OH2 OT -0.834 15.9994 0 + 23097 WT1 8004 TIP3 H1 HT 0.417 1.008 0 + 23098 WT1 8004 TIP3 H2 HT 0.417 1.008 0 + 23099 WT1 8005 TIP3 OH2 OT -0.834 15.9994 0 + 23100 WT1 8005 TIP3 H1 HT 0.417 1.008 0 + 23101 WT1 8005 TIP3 H2 HT 0.417 1.008 0 + 23102 WT1 8006 TIP3 OH2 OT -0.834 15.9994 0 + 23103 WT1 8006 TIP3 H1 HT 0.417 1.008 0 + 23104 WT1 8006 TIP3 H2 HT 0.417 1.008 0 + 23105 WT1 8007 TIP3 OH2 OT -0.834 15.9994 0 + 23106 WT1 8007 TIP3 H1 HT 0.417 1.008 0 + 23107 WT1 8007 TIP3 H2 HT 0.417 1.008 0 + 23108 WT1 8008 TIP3 OH2 OT -0.834 15.9994 0 + 23109 WT1 8008 TIP3 H1 HT 0.417 1.008 0 + 23110 WT1 8008 TIP3 H2 HT 0.417 1.008 0 + 23111 WT1 8010 TIP3 OH2 OT -0.834 15.9994 0 + 23112 WT1 8010 TIP3 H1 HT 0.417 1.008 0 + 23113 WT1 8010 TIP3 H2 HT 0.417 1.008 0 + 23114 WT1 8011 TIP3 OH2 OT -0.834 15.9994 0 + 23115 WT1 8011 TIP3 H1 HT 0.417 1.008 0 + 23116 WT1 8011 TIP3 H2 HT 0.417 1.008 0 + 23117 WT1 8012 TIP3 OH2 OT -0.834 15.9994 0 + 23118 WT1 8012 TIP3 H1 HT 0.417 1.008 0 + 23119 WT1 8012 TIP3 H2 HT 0.417 1.008 0 + 23120 WT1 8013 TIP3 OH2 OT -0.834 15.9994 0 + 23121 WT1 8013 TIP3 H1 HT 0.417 1.008 0 + 23122 WT1 8013 TIP3 H2 HT 0.417 1.008 0 + 23123 WT1 8015 TIP3 OH2 OT -0.834 15.9994 0 + 23124 WT1 8015 TIP3 H1 HT 0.417 1.008 0 + 23125 WT1 8015 TIP3 H2 HT 0.417 1.008 0 + 23126 WT1 8016 TIP3 OH2 OT -0.834 15.9994 0 + 23127 WT1 8016 TIP3 H1 HT 0.417 1.008 0 + 23128 WT1 8016 TIP3 H2 HT 0.417 1.008 0 + 23129 WT1 8017 TIP3 OH2 OT -0.834 15.9994 0 + 23130 WT1 8017 TIP3 H1 HT 0.417 1.008 0 + 23131 WT1 8017 TIP3 H2 HT 0.417 1.008 0 + 23132 WT1 8018 TIP3 OH2 OT -0.834 15.9994 0 + 23133 WT1 8018 TIP3 H1 HT 0.417 1.008 0 + 23134 WT1 8018 TIP3 H2 HT 0.417 1.008 0 + 23135 WT1 8019 TIP3 OH2 OT -0.834 15.9994 0 + 23136 WT1 8019 TIP3 H1 HT 0.417 1.008 0 + 23137 WT1 8019 TIP3 H2 HT 0.417 1.008 0 + 23138 WT1 8020 TIP3 OH2 OT -0.834 15.9994 0 + 23139 WT1 8020 TIP3 H1 HT 0.417 1.008 0 + 23140 WT1 8020 TIP3 H2 HT 0.417 1.008 0 + 23141 WT1 8021 TIP3 OH2 OT -0.834 15.9994 0 + 23142 WT1 8021 TIP3 H1 HT 0.417 1.008 0 + 23143 WT1 8021 TIP3 H2 HT 0.417 1.008 0 + 23144 WT1 8022 TIP3 OH2 OT -0.834 15.9994 0 + 23145 WT1 8022 TIP3 H1 HT 0.417 1.008 0 + 23146 WT1 8022 TIP3 H2 HT 0.417 1.008 0 + 23147 WT1 8023 TIP3 OH2 OT -0.834 15.9994 0 + 23148 WT1 8023 TIP3 H1 HT 0.417 1.008 0 + 23149 WT1 8023 TIP3 H2 HT 0.417 1.008 0 + 23150 WT1 8024 TIP3 OH2 OT -0.834 15.9994 0 + 23151 WT1 8024 TIP3 H1 HT 0.417 1.008 0 + 23152 WT1 8024 TIP3 H2 HT 0.417 1.008 0 + 23153 WT1 8025 TIP3 OH2 OT -0.834 15.9994 0 + 23154 WT1 8025 TIP3 H1 HT 0.417 1.008 0 + 23155 WT1 8025 TIP3 H2 HT 0.417 1.008 0 + 23156 WT1 8026 TIP3 OH2 OT -0.834 15.9994 0 + 23157 WT1 8026 TIP3 H1 HT 0.417 1.008 0 + 23158 WT1 8026 TIP3 H2 HT 0.417 1.008 0 + 23159 WT1 8027 TIP3 OH2 OT -0.834 15.9994 0 + 23160 WT1 8027 TIP3 H1 HT 0.417 1.008 0 + 23161 WT1 8027 TIP3 H2 HT 0.417 1.008 0 + 23162 WT1 8028 TIP3 OH2 OT -0.834 15.9994 0 + 23163 WT1 8028 TIP3 H1 HT 0.417 1.008 0 + 23164 WT1 8028 TIP3 H2 HT 0.417 1.008 0 + 23165 WT1 8029 TIP3 OH2 OT -0.834 15.9994 0 + 23166 WT1 8029 TIP3 H1 HT 0.417 1.008 0 + 23167 WT1 8029 TIP3 H2 HT 0.417 1.008 0 + 23168 WT1 8030 TIP3 OH2 OT -0.834 15.9994 0 + 23169 WT1 8030 TIP3 H1 HT 0.417 1.008 0 + 23170 WT1 8030 TIP3 H2 HT 0.417 1.008 0 + 23171 WT1 8032 TIP3 OH2 OT -0.834 15.9994 0 + 23172 WT1 8032 TIP3 H1 HT 0.417 1.008 0 + 23173 WT1 8032 TIP3 H2 HT 0.417 1.008 0 + 23174 WT1 8033 TIP3 OH2 OT -0.834 15.9994 0 + 23175 WT1 8033 TIP3 H1 HT 0.417 1.008 0 + 23176 WT1 8033 TIP3 H2 HT 0.417 1.008 0 + 23177 WT1 8034 TIP3 OH2 OT -0.834 15.9994 0 + 23178 WT1 8034 TIP3 H1 HT 0.417 1.008 0 + 23179 WT1 8034 TIP3 H2 HT 0.417 1.008 0 + 23180 WT1 8035 TIP3 OH2 OT -0.834 15.9994 0 + 23181 WT1 8035 TIP3 H1 HT 0.417 1.008 0 + 23182 WT1 8035 TIP3 H2 HT 0.417 1.008 0 + 23183 WT1 8036 TIP3 OH2 OT -0.834 15.9994 0 + 23184 WT1 8036 TIP3 H1 HT 0.417 1.008 0 + 23185 WT1 8036 TIP3 H2 HT 0.417 1.008 0 + 23186 WT1 8037 TIP3 OH2 OT -0.834 15.9994 0 + 23187 WT1 8037 TIP3 H1 HT 0.417 1.008 0 + 23188 WT1 8037 TIP3 H2 HT 0.417 1.008 0 + 23189 WT1 8038 TIP3 OH2 OT -0.834 15.9994 0 + 23190 WT1 8038 TIP3 H1 HT 0.417 1.008 0 + 23191 WT1 8038 TIP3 H2 HT 0.417 1.008 0 + 23192 WT1 8039 TIP3 OH2 OT -0.834 15.9994 0 + 23193 WT1 8039 TIP3 H1 HT 0.417 1.008 0 + 23194 WT1 8039 TIP3 H2 HT 0.417 1.008 0 + 23195 WT1 8040 TIP3 OH2 OT -0.834 15.9994 0 + 23196 WT1 8040 TIP3 H1 HT 0.417 1.008 0 + 23197 WT1 8040 TIP3 H2 HT 0.417 1.008 0 + 23198 WT1 8041 TIP3 OH2 OT -0.834 15.9994 0 + 23199 WT1 8041 TIP3 H1 HT 0.417 1.008 0 + 23200 WT1 8041 TIP3 H2 HT 0.417 1.008 0 + 23201 WT1 8042 TIP3 OH2 OT -0.834 15.9994 0 + 23202 WT1 8042 TIP3 H1 HT 0.417 1.008 0 + 23203 WT1 8042 TIP3 H2 HT 0.417 1.008 0 + 23204 WT1 8043 TIP3 OH2 OT -0.834 15.9994 0 + 23205 WT1 8043 TIP3 H1 HT 0.417 1.008 0 + 23206 WT1 8043 TIP3 H2 HT 0.417 1.008 0 + 23207 WT1 8044 TIP3 OH2 OT -0.834 15.9994 0 + 23208 WT1 8044 TIP3 H1 HT 0.417 1.008 0 + 23209 WT1 8044 TIP3 H2 HT 0.417 1.008 0 + 23210 WT1 8045 TIP3 OH2 OT -0.834 15.9994 0 + 23211 WT1 8045 TIP3 H1 HT 0.417 1.008 0 + 23212 WT1 8045 TIP3 H2 HT 0.417 1.008 0 + 23213 WT1 8046 TIP3 OH2 OT -0.834 15.9994 0 + 23214 WT1 8046 TIP3 H1 HT 0.417 1.008 0 + 23215 WT1 8046 TIP3 H2 HT 0.417 1.008 0 + 23216 WT1 8047 TIP3 OH2 OT -0.834 15.9994 0 + 23217 WT1 8047 TIP3 H1 HT 0.417 1.008 0 + 23218 WT1 8047 TIP3 H2 HT 0.417 1.008 0 + 23219 WT1 8048 TIP3 OH2 OT -0.834 15.9994 0 + 23220 WT1 8048 TIP3 H1 HT 0.417 1.008 0 + 23221 WT1 8048 TIP3 H2 HT 0.417 1.008 0 + 23222 WT1 8049 TIP3 OH2 OT -0.834 15.9994 0 + 23223 WT1 8049 TIP3 H1 HT 0.417 1.008 0 + 23224 WT1 8049 TIP3 H2 HT 0.417 1.008 0 + 23225 WT1 8050 TIP3 OH2 OT -0.834 15.9994 0 + 23226 WT1 8050 TIP3 H1 HT 0.417 1.008 0 + 23227 WT1 8050 TIP3 H2 HT 0.417 1.008 0 + 23228 WT1 8051 TIP3 OH2 OT -0.834 15.9994 0 + 23229 WT1 8051 TIP3 H1 HT 0.417 1.008 0 + 23230 WT1 8051 TIP3 H2 HT 0.417 1.008 0 + 23231 WT1 8052 TIP3 OH2 OT -0.834 15.9994 0 + 23232 WT1 8052 TIP3 H1 HT 0.417 1.008 0 + 23233 WT1 8052 TIP3 H2 HT 0.417 1.008 0 + 23234 WT1 8053 TIP3 OH2 OT -0.834 15.9994 0 + 23235 WT1 8053 TIP3 H1 HT 0.417 1.008 0 + 23236 WT1 8053 TIP3 H2 HT 0.417 1.008 0 + 23237 WT1 8054 TIP3 OH2 OT -0.834 15.9994 0 + 23238 WT1 8054 TIP3 H1 HT 0.417 1.008 0 + 23239 WT1 8054 TIP3 H2 HT 0.417 1.008 0 + 23240 WT1 8055 TIP3 OH2 OT -0.834 15.9994 0 + 23241 WT1 8055 TIP3 H1 HT 0.417 1.008 0 + 23242 WT1 8055 TIP3 H2 HT 0.417 1.008 0 + 23243 WT1 8056 TIP3 OH2 OT -0.834 15.9994 0 + 23244 WT1 8056 TIP3 H1 HT 0.417 1.008 0 + 23245 WT1 8056 TIP3 H2 HT 0.417 1.008 0 + 23246 WT1 8057 TIP3 OH2 OT -0.834 15.9994 0 + 23247 WT1 8057 TIP3 H1 HT 0.417 1.008 0 + 23248 WT1 8057 TIP3 H2 HT 0.417 1.008 0 + 23249 WT1 8058 TIP3 OH2 OT -0.834 15.9994 0 + 23250 WT1 8058 TIP3 H1 HT 0.417 1.008 0 + 23251 WT1 8058 TIP3 H2 HT 0.417 1.008 0 + 23252 WT1 8059 TIP3 OH2 OT -0.834 15.9994 0 + 23253 WT1 8059 TIP3 H1 HT 0.417 1.008 0 + 23254 WT1 8059 TIP3 H2 HT 0.417 1.008 0 + 23255 WT1 8060 TIP3 OH2 OT -0.834 15.9994 0 + 23256 WT1 8060 TIP3 H1 HT 0.417 1.008 0 + 23257 WT1 8060 TIP3 H2 HT 0.417 1.008 0 + 23258 WT1 8061 TIP3 OH2 OT -0.834 15.9994 0 + 23259 WT1 8061 TIP3 H1 HT 0.417 1.008 0 + 23260 WT1 8061 TIP3 H2 HT 0.417 1.008 0 + 23261 WT1 8062 TIP3 OH2 OT -0.834 15.9994 0 + 23262 WT1 8062 TIP3 H1 HT 0.417 1.008 0 + 23263 WT1 8062 TIP3 H2 HT 0.417 1.008 0 + 23264 WT1 8063 TIP3 OH2 OT -0.834 15.9994 0 + 23265 WT1 8063 TIP3 H1 HT 0.417 1.008 0 + 23266 WT1 8063 TIP3 H2 HT 0.417 1.008 0 + 23267 WT1 8064 TIP3 OH2 OT -0.834 15.9994 0 + 23268 WT1 8064 TIP3 H1 HT 0.417 1.008 0 + 23269 WT1 8064 TIP3 H2 HT 0.417 1.008 0 + 23270 WT1 8065 TIP3 OH2 OT -0.834 15.9994 0 + 23271 WT1 8065 TIP3 H1 HT 0.417 1.008 0 + 23272 WT1 8065 TIP3 H2 HT 0.417 1.008 0 + 23273 WT1 8066 TIP3 OH2 OT -0.834 15.9994 0 + 23274 WT1 8066 TIP3 H1 HT 0.417 1.008 0 + 23275 WT1 8066 TIP3 H2 HT 0.417 1.008 0 + 23276 WT1 8067 TIP3 OH2 OT -0.834 15.9994 0 + 23277 WT1 8067 TIP3 H1 HT 0.417 1.008 0 + 23278 WT1 8067 TIP3 H2 HT 0.417 1.008 0 + 23279 WT1 8068 TIP3 OH2 OT -0.834 15.9994 0 + 23280 WT1 8068 TIP3 H1 HT 0.417 1.008 0 + 23281 WT1 8068 TIP3 H2 HT 0.417 1.008 0 + 23282 WT1 8069 TIP3 OH2 OT -0.834 15.9994 0 + 23283 WT1 8069 TIP3 H1 HT 0.417 1.008 0 + 23284 WT1 8069 TIP3 H2 HT 0.417 1.008 0 + 23285 WT1 8070 TIP3 OH2 OT -0.834 15.9994 0 + 23286 WT1 8070 TIP3 H1 HT 0.417 1.008 0 + 23287 WT1 8070 TIP3 H2 HT 0.417 1.008 0 + 23288 WT1 8071 TIP3 OH2 OT -0.834 15.9994 0 + 23289 WT1 8071 TIP3 H1 HT 0.417 1.008 0 + 23290 WT1 8071 TIP3 H2 HT 0.417 1.008 0 + 23291 WT1 8072 TIP3 OH2 OT -0.834 15.9994 0 + 23292 WT1 8072 TIP3 H1 HT 0.417 1.008 0 + 23293 WT1 8072 TIP3 H2 HT 0.417 1.008 0 + 23294 WT1 8073 TIP3 OH2 OT -0.834 15.9994 0 + 23295 WT1 8073 TIP3 H1 HT 0.417 1.008 0 + 23296 WT1 8073 TIP3 H2 HT 0.417 1.008 0 + 23297 WT1 8074 TIP3 OH2 OT -0.834 15.9994 0 + 23298 WT1 8074 TIP3 H1 HT 0.417 1.008 0 + 23299 WT1 8074 TIP3 H2 HT 0.417 1.008 0 + 23300 WT1 8075 TIP3 OH2 OT -0.834 15.9994 0 + 23301 WT1 8075 TIP3 H1 HT 0.417 1.008 0 + 23302 WT1 8075 TIP3 H2 HT 0.417 1.008 0 + 23303 WT1 8076 TIP3 OH2 OT -0.834 15.9994 0 + 23304 WT1 8076 TIP3 H1 HT 0.417 1.008 0 + 23305 WT1 8076 TIP3 H2 HT 0.417 1.008 0 + 23306 WT1 8077 TIP3 OH2 OT -0.834 15.9994 0 + 23307 WT1 8077 TIP3 H1 HT 0.417 1.008 0 + 23308 WT1 8077 TIP3 H2 HT 0.417 1.008 0 + 23309 WT1 8078 TIP3 OH2 OT -0.834 15.9994 0 + 23310 WT1 8078 TIP3 H1 HT 0.417 1.008 0 + 23311 WT1 8078 TIP3 H2 HT 0.417 1.008 0 + 23312 WT1 8079 TIP3 OH2 OT -0.834 15.9994 0 + 23313 WT1 8079 TIP3 H1 HT 0.417 1.008 0 + 23314 WT1 8079 TIP3 H2 HT 0.417 1.008 0 + 23315 WT1 8080 TIP3 OH2 OT -0.834 15.9994 0 + 23316 WT1 8080 TIP3 H1 HT 0.417 1.008 0 + 23317 WT1 8080 TIP3 H2 HT 0.417 1.008 0 + 23318 WT1 8081 TIP3 OH2 OT -0.834 15.9994 0 + 23319 WT1 8081 TIP3 H1 HT 0.417 1.008 0 + 23320 WT1 8081 TIP3 H2 HT 0.417 1.008 0 + 23321 WT1 8082 TIP3 OH2 OT -0.834 15.9994 0 + 23322 WT1 8082 TIP3 H1 HT 0.417 1.008 0 + 23323 WT1 8082 TIP3 H2 HT 0.417 1.008 0 + 23324 WT1 8083 TIP3 OH2 OT -0.834 15.9994 0 + 23325 WT1 8083 TIP3 H1 HT 0.417 1.008 0 + 23326 WT1 8083 TIP3 H2 HT 0.417 1.008 0 + 23327 WT1 8084 TIP3 OH2 OT -0.834 15.9994 0 + 23328 WT1 8084 TIP3 H1 HT 0.417 1.008 0 + 23329 WT1 8084 TIP3 H2 HT 0.417 1.008 0 + 23330 WT1 8085 TIP3 OH2 OT -0.834 15.9994 0 + 23331 WT1 8085 TIP3 H1 HT 0.417 1.008 0 + 23332 WT1 8085 TIP3 H2 HT 0.417 1.008 0 + 23333 WT1 8086 TIP3 OH2 OT -0.834 15.9994 0 + 23334 WT1 8086 TIP3 H1 HT 0.417 1.008 0 + 23335 WT1 8086 TIP3 H2 HT 0.417 1.008 0 + 23336 WT1 8087 TIP3 OH2 OT -0.834 15.9994 0 + 23337 WT1 8087 TIP3 H1 HT 0.417 1.008 0 + 23338 WT1 8087 TIP3 H2 HT 0.417 1.008 0 + 23339 WT1 8088 TIP3 OH2 OT -0.834 15.9994 0 + 23340 WT1 8088 TIP3 H1 HT 0.417 1.008 0 + 23341 WT1 8088 TIP3 H2 HT 0.417 1.008 0 + 23342 WT1 8089 TIP3 OH2 OT -0.834 15.9994 0 + 23343 WT1 8089 TIP3 H1 HT 0.417 1.008 0 + 23344 WT1 8089 TIP3 H2 HT 0.417 1.008 0 + 23345 WT1 8090 TIP3 OH2 OT -0.834 15.9994 0 + 23346 WT1 8090 TIP3 H1 HT 0.417 1.008 0 + 23347 WT1 8090 TIP3 H2 HT 0.417 1.008 0 + 23348 WT1 8091 TIP3 OH2 OT -0.834 15.9994 0 + 23349 WT1 8091 TIP3 H1 HT 0.417 1.008 0 + 23350 WT1 8091 TIP3 H2 HT 0.417 1.008 0 + 23351 WT1 8092 TIP3 OH2 OT -0.834 15.9994 0 + 23352 WT1 8092 TIP3 H1 HT 0.417 1.008 0 + 23353 WT1 8092 TIP3 H2 HT 0.417 1.008 0 + 23354 WT1 8093 TIP3 OH2 OT -0.834 15.9994 0 + 23355 WT1 8093 TIP3 H1 HT 0.417 1.008 0 + 23356 WT1 8093 TIP3 H2 HT 0.417 1.008 0 + 23357 WT1 8094 TIP3 OH2 OT -0.834 15.9994 0 + 23358 WT1 8094 TIP3 H1 HT 0.417 1.008 0 + 23359 WT1 8094 TIP3 H2 HT 0.417 1.008 0 + 23360 WT1 8095 TIP3 OH2 OT -0.834 15.9994 0 + 23361 WT1 8095 TIP3 H1 HT 0.417 1.008 0 + 23362 WT1 8095 TIP3 H2 HT 0.417 1.008 0 + 23363 WT1 8096 TIP3 OH2 OT -0.834 15.9994 0 + 23364 WT1 8096 TIP3 H1 HT 0.417 1.008 0 + 23365 WT1 8096 TIP3 H2 HT 0.417 1.008 0 + 23366 WT1 8097 TIP3 OH2 OT -0.834 15.9994 0 + 23367 WT1 8097 TIP3 H1 HT 0.417 1.008 0 + 23368 WT1 8097 TIP3 H2 HT 0.417 1.008 0 + 23369 WT1 8098 TIP3 OH2 OT -0.834 15.9994 0 + 23370 WT1 8098 TIP3 H1 HT 0.417 1.008 0 + 23371 WT1 8098 TIP3 H2 HT 0.417 1.008 0 + 23372 WT1 8099 TIP3 OH2 OT -0.834 15.9994 0 + 23373 WT1 8099 TIP3 H1 HT 0.417 1.008 0 + 23374 WT1 8099 TIP3 H2 HT 0.417 1.008 0 + 23375 WT1 8100 TIP3 OH2 OT -0.834 15.9994 0 + 23376 WT1 8100 TIP3 H1 HT 0.417 1.008 0 + 23377 WT1 8100 TIP3 H2 HT 0.417 1.008 0 + 23378 WT1 8102 TIP3 OH2 OT -0.834 15.9994 0 + 23379 WT1 8102 TIP3 H1 HT 0.417 1.008 0 + 23380 WT1 8102 TIP3 H2 HT 0.417 1.008 0 + 23381 WT1 8103 TIP3 OH2 OT -0.834 15.9994 0 + 23382 WT1 8103 TIP3 H1 HT 0.417 1.008 0 + 23383 WT1 8103 TIP3 H2 HT 0.417 1.008 0 + 23384 WT1 8105 TIP3 OH2 OT -0.834 15.9994 0 + 23385 WT1 8105 TIP3 H1 HT 0.417 1.008 0 + 23386 WT1 8105 TIP3 H2 HT 0.417 1.008 0 + 23387 WT1 8106 TIP3 OH2 OT -0.834 15.9994 0 + 23388 WT1 8106 TIP3 H1 HT 0.417 1.008 0 + 23389 WT1 8106 TIP3 H2 HT 0.417 1.008 0 + 23390 WT1 8107 TIP3 OH2 OT -0.834 15.9994 0 + 23391 WT1 8107 TIP3 H1 HT 0.417 1.008 0 + 23392 WT1 8107 TIP3 H2 HT 0.417 1.008 0 + 23393 WT1 8108 TIP3 OH2 OT -0.834 15.9994 0 + 23394 WT1 8108 TIP3 H1 HT 0.417 1.008 0 + 23395 WT1 8108 TIP3 H2 HT 0.417 1.008 0 + 23396 WT1 8109 TIP3 OH2 OT -0.834 15.9994 0 + 23397 WT1 8109 TIP3 H1 HT 0.417 1.008 0 + 23398 WT1 8109 TIP3 H2 HT 0.417 1.008 0 + 23399 WT1 8110 TIP3 OH2 OT -0.834 15.9994 0 + 23400 WT1 8110 TIP3 H1 HT 0.417 1.008 0 + 23401 WT1 8110 TIP3 H2 HT 0.417 1.008 0 + 23402 WT1 8111 TIP3 OH2 OT -0.834 15.9994 0 + 23403 WT1 8111 TIP3 H1 HT 0.417 1.008 0 + 23404 WT1 8111 TIP3 H2 HT 0.417 1.008 0 + 23405 WT1 8112 TIP3 OH2 OT -0.834 15.9994 0 + 23406 WT1 8112 TIP3 H1 HT 0.417 1.008 0 + 23407 WT1 8112 TIP3 H2 HT 0.417 1.008 0 + 23408 WT1 8113 TIP3 OH2 OT -0.834 15.9994 0 + 23409 WT1 8113 TIP3 H1 HT 0.417 1.008 0 + 23410 WT1 8113 TIP3 H2 HT 0.417 1.008 0 + 23411 WT1 8114 TIP3 OH2 OT -0.834 15.9994 0 + 23412 WT1 8114 TIP3 H1 HT 0.417 1.008 0 + 23413 WT1 8114 TIP3 H2 HT 0.417 1.008 0 + 23414 WT1 8115 TIP3 OH2 OT -0.834 15.9994 0 + 23415 WT1 8115 TIP3 H1 HT 0.417 1.008 0 + 23416 WT1 8115 TIP3 H2 HT 0.417 1.008 0 + 23417 WT1 8116 TIP3 OH2 OT -0.834 15.9994 0 + 23418 WT1 8116 TIP3 H1 HT 0.417 1.008 0 + 23419 WT1 8116 TIP3 H2 HT 0.417 1.008 0 + 23420 WT1 8117 TIP3 OH2 OT -0.834 15.9994 0 + 23421 WT1 8117 TIP3 H1 HT 0.417 1.008 0 + 23422 WT1 8117 TIP3 H2 HT 0.417 1.008 0 + 23423 WT1 8118 TIP3 OH2 OT -0.834 15.9994 0 + 23424 WT1 8118 TIP3 H1 HT 0.417 1.008 0 + 23425 WT1 8118 TIP3 H2 HT 0.417 1.008 0 + 23426 WT1 8119 TIP3 OH2 OT -0.834 15.9994 0 + 23427 WT1 8119 TIP3 H1 HT 0.417 1.008 0 + 23428 WT1 8119 TIP3 H2 HT 0.417 1.008 0 + 23429 WT1 8120 TIP3 OH2 OT -0.834 15.9994 0 + 23430 WT1 8120 TIP3 H1 HT 0.417 1.008 0 + 23431 WT1 8120 TIP3 H2 HT 0.417 1.008 0 + 23432 WT1 8121 TIP3 OH2 OT -0.834 15.9994 0 + 23433 WT1 8121 TIP3 H1 HT 0.417 1.008 0 + 23434 WT1 8121 TIP3 H2 HT 0.417 1.008 0 + 23435 WT1 8122 TIP3 OH2 OT -0.834 15.9994 0 + 23436 WT1 8122 TIP3 H1 HT 0.417 1.008 0 + 23437 WT1 8122 TIP3 H2 HT 0.417 1.008 0 + 23438 WT1 8123 TIP3 OH2 OT -0.834 15.9994 0 + 23439 WT1 8123 TIP3 H1 HT 0.417 1.008 0 + 23440 WT1 8123 TIP3 H2 HT 0.417 1.008 0 + 23441 WT1 8124 TIP3 OH2 OT -0.834 15.9994 0 + 23442 WT1 8124 TIP3 H1 HT 0.417 1.008 0 + 23443 WT1 8124 TIP3 H2 HT 0.417 1.008 0 + 23444 WT1 8125 TIP3 OH2 OT -0.834 15.9994 0 + 23445 WT1 8125 TIP3 H1 HT 0.417 1.008 0 + 23446 WT1 8125 TIP3 H2 HT 0.417 1.008 0 + 23447 WT1 8126 TIP3 OH2 OT -0.834 15.9994 0 + 23448 WT1 8126 TIP3 H1 HT 0.417 1.008 0 + 23449 WT1 8126 TIP3 H2 HT 0.417 1.008 0 + 23450 WT1 8127 TIP3 OH2 OT -0.834 15.9994 0 + 23451 WT1 8127 TIP3 H1 HT 0.417 1.008 0 + 23452 WT1 8127 TIP3 H2 HT 0.417 1.008 0 + 23453 WT1 8128 TIP3 OH2 OT -0.834 15.9994 0 + 23454 WT1 8128 TIP3 H1 HT 0.417 1.008 0 + 23455 WT1 8128 TIP3 H2 HT 0.417 1.008 0 + 23456 WT1 8129 TIP3 OH2 OT -0.834 15.9994 0 + 23457 WT1 8129 TIP3 H1 HT 0.417 1.008 0 + 23458 WT1 8129 TIP3 H2 HT 0.417 1.008 0 + 23459 WT1 8130 TIP3 OH2 OT -0.834 15.9994 0 + 23460 WT1 8130 TIP3 H1 HT 0.417 1.008 0 + 23461 WT1 8130 TIP3 H2 HT 0.417 1.008 0 + 23462 WT1 8131 TIP3 OH2 OT -0.834 15.9994 0 + 23463 WT1 8131 TIP3 H1 HT 0.417 1.008 0 + 23464 WT1 8131 TIP3 H2 HT 0.417 1.008 0 + 23465 WT1 8132 TIP3 OH2 OT -0.834 15.9994 0 + 23466 WT1 8132 TIP3 H1 HT 0.417 1.008 0 + 23467 WT1 8132 TIP3 H2 HT 0.417 1.008 0 + 23468 WT1 8133 TIP3 OH2 OT -0.834 15.9994 0 + 23469 WT1 8133 TIP3 H1 HT 0.417 1.008 0 + 23470 WT1 8133 TIP3 H2 HT 0.417 1.008 0 + 23471 WT1 8134 TIP3 OH2 OT -0.834 15.9994 0 + 23472 WT1 8134 TIP3 H1 HT 0.417 1.008 0 + 23473 WT1 8134 TIP3 H2 HT 0.417 1.008 0 + 23474 WT1 8135 TIP3 OH2 OT -0.834 15.9994 0 + 23475 WT1 8135 TIP3 H1 HT 0.417 1.008 0 + 23476 WT1 8135 TIP3 H2 HT 0.417 1.008 0 + 23477 WT1 8136 TIP3 OH2 OT -0.834 15.9994 0 + 23478 WT1 8136 TIP3 H1 HT 0.417 1.008 0 + 23479 WT1 8136 TIP3 H2 HT 0.417 1.008 0 + 23480 WT1 8137 TIP3 OH2 OT -0.834 15.9994 0 + 23481 WT1 8137 TIP3 H1 HT 0.417 1.008 0 + 23482 WT1 8137 TIP3 H2 HT 0.417 1.008 0 + 23483 WT1 8138 TIP3 OH2 OT -0.834 15.9994 0 + 23484 WT1 8138 TIP3 H1 HT 0.417 1.008 0 + 23485 WT1 8138 TIP3 H2 HT 0.417 1.008 0 + 23486 WT1 8139 TIP3 OH2 OT -0.834 15.9994 0 + 23487 WT1 8139 TIP3 H1 HT 0.417 1.008 0 + 23488 WT1 8139 TIP3 H2 HT 0.417 1.008 0 + 23489 WT1 8140 TIP3 OH2 OT -0.834 15.9994 0 + 23490 WT1 8140 TIP3 H1 HT 0.417 1.008 0 + 23491 WT1 8140 TIP3 H2 HT 0.417 1.008 0 + 23492 WT1 8141 TIP3 OH2 OT -0.834 15.9994 0 + 23493 WT1 8141 TIP3 H1 HT 0.417 1.008 0 + 23494 WT1 8141 TIP3 H2 HT 0.417 1.008 0 + 23495 WT1 8142 TIP3 OH2 OT -0.834 15.9994 0 + 23496 WT1 8142 TIP3 H1 HT 0.417 1.008 0 + 23497 WT1 8142 TIP3 H2 HT 0.417 1.008 0 + 23498 WT1 8143 TIP3 OH2 OT -0.834 15.9994 0 + 23499 WT1 8143 TIP3 H1 HT 0.417 1.008 0 + 23500 WT1 8143 TIP3 H2 HT 0.417 1.008 0 + 23501 WT1 8144 TIP3 OH2 OT -0.834 15.9994 0 + 23502 WT1 8144 TIP3 H1 HT 0.417 1.008 0 + 23503 WT1 8144 TIP3 H2 HT 0.417 1.008 0 + 23504 WT1 8145 TIP3 OH2 OT -0.834 15.9994 0 + 23505 WT1 8145 TIP3 H1 HT 0.417 1.008 0 + 23506 WT1 8145 TIP3 H2 HT 0.417 1.008 0 + 23507 WT1 8146 TIP3 OH2 OT -0.834 15.9994 0 + 23508 WT1 8146 TIP3 H1 HT 0.417 1.008 0 + 23509 WT1 8146 TIP3 H2 HT 0.417 1.008 0 + 23510 WT1 8147 TIP3 OH2 OT -0.834 15.9994 0 + 23511 WT1 8147 TIP3 H1 HT 0.417 1.008 0 + 23512 WT1 8147 TIP3 H2 HT 0.417 1.008 0 + 23513 WT1 8148 TIP3 OH2 OT -0.834 15.9994 0 + 23514 WT1 8148 TIP3 H1 HT 0.417 1.008 0 + 23515 WT1 8148 TIP3 H2 HT 0.417 1.008 0 + 23516 WT1 8149 TIP3 OH2 OT -0.834 15.9994 0 + 23517 WT1 8149 TIP3 H1 HT 0.417 1.008 0 + 23518 WT1 8149 TIP3 H2 HT 0.417 1.008 0 + 23519 WT1 8150 TIP3 OH2 OT -0.834 15.9994 0 + 23520 WT1 8150 TIP3 H1 HT 0.417 1.008 0 + 23521 WT1 8150 TIP3 H2 HT 0.417 1.008 0 + 23522 WT1 8151 TIP3 OH2 OT -0.834 15.9994 0 + 23523 WT1 8151 TIP3 H1 HT 0.417 1.008 0 + 23524 WT1 8151 TIP3 H2 HT 0.417 1.008 0 + 23525 WT1 8152 TIP3 OH2 OT -0.834 15.9994 0 + 23526 WT1 8152 TIP3 H1 HT 0.417 1.008 0 + 23527 WT1 8152 TIP3 H2 HT 0.417 1.008 0 + 23528 WT1 8153 TIP3 OH2 OT -0.834 15.9994 0 + 23529 WT1 8153 TIP3 H1 HT 0.417 1.008 0 + 23530 WT1 8153 TIP3 H2 HT 0.417 1.008 0 + 23531 WT1 8154 TIP3 OH2 OT -0.834 15.9994 0 + 23532 WT1 8154 TIP3 H1 HT 0.417 1.008 0 + 23533 WT1 8154 TIP3 H2 HT 0.417 1.008 0 + 23534 WT1 8155 TIP3 OH2 OT -0.834 15.9994 0 + 23535 WT1 8155 TIP3 H1 HT 0.417 1.008 0 + 23536 WT1 8155 TIP3 H2 HT 0.417 1.008 0 + 23537 WT1 8157 TIP3 OH2 OT -0.834 15.9994 0 + 23538 WT1 8157 TIP3 H1 HT 0.417 1.008 0 + 23539 WT1 8157 TIP3 H2 HT 0.417 1.008 0 + 23540 WT1 8158 TIP3 OH2 OT -0.834 15.9994 0 + 23541 WT1 8158 TIP3 H1 HT 0.417 1.008 0 + 23542 WT1 8158 TIP3 H2 HT 0.417 1.008 0 + 23543 WT1 8159 TIP3 OH2 OT -0.834 15.9994 0 + 23544 WT1 8159 TIP3 H1 HT 0.417 1.008 0 + 23545 WT1 8159 TIP3 H2 HT 0.417 1.008 0 + 23546 WT1 8160 TIP3 OH2 OT -0.834 15.9994 0 + 23547 WT1 8160 TIP3 H1 HT 0.417 1.008 0 + 23548 WT1 8160 TIP3 H2 HT 0.417 1.008 0 + 23549 WT1 8162 TIP3 OH2 OT -0.834 15.9994 0 + 23550 WT1 8162 TIP3 H1 HT 0.417 1.008 0 + 23551 WT1 8162 TIP3 H2 HT 0.417 1.008 0 + 23552 WT1 8163 TIP3 OH2 OT -0.834 15.9994 0 + 23553 WT1 8163 TIP3 H1 HT 0.417 1.008 0 + 23554 WT1 8163 TIP3 H2 HT 0.417 1.008 0 + 23555 WT1 8164 TIP3 OH2 OT -0.834 15.9994 0 + 23556 WT1 8164 TIP3 H1 HT 0.417 1.008 0 + 23557 WT1 8164 TIP3 H2 HT 0.417 1.008 0 + 23558 WT1 8165 TIP3 OH2 OT -0.834 15.9994 0 + 23559 WT1 8165 TIP3 H1 HT 0.417 1.008 0 + 23560 WT1 8165 TIP3 H2 HT 0.417 1.008 0 + 23561 WT1 8166 TIP3 OH2 OT -0.834 15.9994 0 + 23562 WT1 8166 TIP3 H1 HT 0.417 1.008 0 + 23563 WT1 8166 TIP3 H2 HT 0.417 1.008 0 + 23564 WT1 8167 TIP3 OH2 OT -0.834 15.9994 0 + 23565 WT1 8167 TIP3 H1 HT 0.417 1.008 0 + 23566 WT1 8167 TIP3 H2 HT 0.417 1.008 0 + 23567 WT1 8168 TIP3 OH2 OT -0.834 15.9994 0 + 23568 WT1 8168 TIP3 H1 HT 0.417 1.008 0 + 23569 WT1 8168 TIP3 H2 HT 0.417 1.008 0 + 23570 WT1 8169 TIP3 OH2 OT -0.834 15.9994 0 + 23571 WT1 8169 TIP3 H1 HT 0.417 1.008 0 + 23572 WT1 8169 TIP3 H2 HT 0.417 1.008 0 + 23573 WT1 8170 TIP3 OH2 OT -0.834 15.9994 0 + 23574 WT1 8170 TIP3 H1 HT 0.417 1.008 0 + 23575 WT1 8170 TIP3 H2 HT 0.417 1.008 0 + 23576 WT1 8171 TIP3 OH2 OT -0.834 15.9994 0 + 23577 WT1 8171 TIP3 H1 HT 0.417 1.008 0 + 23578 WT1 8171 TIP3 H2 HT 0.417 1.008 0 + 23579 WT1 8172 TIP3 OH2 OT -0.834 15.9994 0 + 23580 WT1 8172 TIP3 H1 HT 0.417 1.008 0 + 23581 WT1 8172 TIP3 H2 HT 0.417 1.008 0 + 23582 WT1 8173 TIP3 OH2 OT -0.834 15.9994 0 + 23583 WT1 8173 TIP3 H1 HT 0.417 1.008 0 + 23584 WT1 8173 TIP3 H2 HT 0.417 1.008 0 + 23585 WT1 8174 TIP3 OH2 OT -0.834 15.9994 0 + 23586 WT1 8174 TIP3 H1 HT 0.417 1.008 0 + 23587 WT1 8174 TIP3 H2 HT 0.417 1.008 0 + 23588 WT1 8175 TIP3 OH2 OT -0.834 15.9994 0 + 23589 WT1 8175 TIP3 H1 HT 0.417 1.008 0 + 23590 WT1 8175 TIP3 H2 HT 0.417 1.008 0 + 23591 WT1 8176 TIP3 OH2 OT -0.834 15.9994 0 + 23592 WT1 8176 TIP3 H1 HT 0.417 1.008 0 + 23593 WT1 8176 TIP3 H2 HT 0.417 1.008 0 + 23594 WT1 8177 TIP3 OH2 OT -0.834 15.9994 0 + 23595 WT1 8177 TIP3 H1 HT 0.417 1.008 0 + 23596 WT1 8177 TIP3 H2 HT 0.417 1.008 0 + 23597 WT1 8178 TIP3 OH2 OT -0.834 15.9994 0 + 23598 WT1 8178 TIP3 H1 HT 0.417 1.008 0 + 23599 WT1 8178 TIP3 H2 HT 0.417 1.008 0 + 23600 WT1 8179 TIP3 OH2 OT -0.834 15.9994 0 + 23601 WT1 8179 TIP3 H1 HT 0.417 1.008 0 + 23602 WT1 8179 TIP3 H2 HT 0.417 1.008 0 + 23603 WT1 8180 TIP3 OH2 OT -0.834 15.9994 0 + 23604 WT1 8180 TIP3 H1 HT 0.417 1.008 0 + 23605 WT1 8180 TIP3 H2 HT 0.417 1.008 0 + 23606 WT1 8181 TIP3 OH2 OT -0.834 15.9994 0 + 23607 WT1 8181 TIP3 H1 HT 0.417 1.008 0 + 23608 WT1 8181 TIP3 H2 HT 0.417 1.008 0 + 23609 WT1 8182 TIP3 OH2 OT -0.834 15.9994 0 + 23610 WT1 8182 TIP3 H1 HT 0.417 1.008 0 + 23611 WT1 8182 TIP3 H2 HT 0.417 1.008 0 + 23612 WT1 8183 TIP3 OH2 OT -0.834 15.9994 0 + 23613 WT1 8183 TIP3 H1 HT 0.417 1.008 0 + 23614 WT1 8183 TIP3 H2 HT 0.417 1.008 0 + 23615 WT1 8184 TIP3 OH2 OT -0.834 15.9994 0 + 23616 WT1 8184 TIP3 H1 HT 0.417 1.008 0 + 23617 WT1 8184 TIP3 H2 HT 0.417 1.008 0 + 23618 WT1 8186 TIP3 OH2 OT -0.834 15.9994 0 + 23619 WT1 8186 TIP3 H1 HT 0.417 1.008 0 + 23620 WT1 8186 TIP3 H2 HT 0.417 1.008 0 + 23621 WT1 8187 TIP3 OH2 OT -0.834 15.9994 0 + 23622 WT1 8187 TIP3 H1 HT 0.417 1.008 0 + 23623 WT1 8187 TIP3 H2 HT 0.417 1.008 0 + 23624 WT1 8188 TIP3 OH2 OT -0.834 15.9994 0 + 23625 WT1 8188 TIP3 H1 HT 0.417 1.008 0 + 23626 WT1 8188 TIP3 H2 HT 0.417 1.008 0 + 23627 WT1 8189 TIP3 OH2 OT -0.834 15.9994 0 + 23628 WT1 8189 TIP3 H1 HT 0.417 1.008 0 + 23629 WT1 8189 TIP3 H2 HT 0.417 1.008 0 + 23630 WT1 8190 TIP3 OH2 OT -0.834 15.9994 0 + 23631 WT1 8190 TIP3 H1 HT 0.417 1.008 0 + 23632 WT1 8190 TIP3 H2 HT 0.417 1.008 0 + 23633 WT1 8192 TIP3 OH2 OT -0.834 15.9994 0 + 23634 WT1 8192 TIP3 H1 HT 0.417 1.008 0 + 23635 WT1 8192 TIP3 H2 HT 0.417 1.008 0 + 23636 WT1 8193 TIP3 OH2 OT -0.834 15.9994 0 + 23637 WT1 8193 TIP3 H1 HT 0.417 1.008 0 + 23638 WT1 8193 TIP3 H2 HT 0.417 1.008 0 + 23639 WT1 8194 TIP3 OH2 OT -0.834 15.9994 0 + 23640 WT1 8194 TIP3 H1 HT 0.417 1.008 0 + 23641 WT1 8194 TIP3 H2 HT 0.417 1.008 0 + 23642 WT1 8195 TIP3 OH2 OT -0.834 15.9994 0 + 23643 WT1 8195 TIP3 H1 HT 0.417 1.008 0 + 23644 WT1 8195 TIP3 H2 HT 0.417 1.008 0 + 23645 WT1 8196 TIP3 OH2 OT -0.834 15.9994 0 + 23646 WT1 8196 TIP3 H1 HT 0.417 1.008 0 + 23647 WT1 8196 TIP3 H2 HT 0.417 1.008 0 + 23648 WT1 8197 TIP3 OH2 OT -0.834 15.9994 0 + 23649 WT1 8197 TIP3 H1 HT 0.417 1.008 0 + 23650 WT1 8197 TIP3 H2 HT 0.417 1.008 0 + 23651 WT1 8198 TIP3 OH2 OT -0.834 15.9994 0 + 23652 WT1 8198 TIP3 H1 HT 0.417 1.008 0 + 23653 WT1 8198 TIP3 H2 HT 0.417 1.008 0 + 23654 WT1 8199 TIP3 OH2 OT -0.834 15.9994 0 + 23655 WT1 8199 TIP3 H1 HT 0.417 1.008 0 + 23656 WT1 8199 TIP3 H2 HT 0.417 1.008 0 + 23657 WT1 8200 TIP3 OH2 OT -0.834 15.9994 0 + 23658 WT1 8200 TIP3 H1 HT 0.417 1.008 0 + 23659 WT1 8200 TIP3 H2 HT 0.417 1.008 0 + 23660 WT1 8201 TIP3 OH2 OT -0.834 15.9994 0 + 23661 WT1 8201 TIP3 H1 HT 0.417 1.008 0 + 23662 WT1 8201 TIP3 H2 HT 0.417 1.008 0 + 23663 WT1 8202 TIP3 OH2 OT -0.834 15.9994 0 + 23664 WT1 8202 TIP3 H1 HT 0.417 1.008 0 + 23665 WT1 8202 TIP3 H2 HT 0.417 1.008 0 + 23666 WT1 8203 TIP3 OH2 OT -0.834 15.9994 0 + 23667 WT1 8203 TIP3 H1 HT 0.417 1.008 0 + 23668 WT1 8203 TIP3 H2 HT 0.417 1.008 0 + 23669 WT1 8204 TIP3 OH2 OT -0.834 15.9994 0 + 23670 WT1 8204 TIP3 H1 HT 0.417 1.008 0 + 23671 WT1 8204 TIP3 H2 HT 0.417 1.008 0 + 23672 WT1 8205 TIP3 OH2 OT -0.834 15.9994 0 + 23673 WT1 8205 TIP3 H1 HT 0.417 1.008 0 + 23674 WT1 8205 TIP3 H2 HT 0.417 1.008 0 + 23675 WT1 8206 TIP3 OH2 OT -0.834 15.9994 0 + 23676 WT1 8206 TIP3 H1 HT 0.417 1.008 0 + 23677 WT1 8206 TIP3 H2 HT 0.417 1.008 0 + 23678 WT1 8207 TIP3 OH2 OT -0.834 15.9994 0 + 23679 WT1 8207 TIP3 H1 HT 0.417 1.008 0 + 23680 WT1 8207 TIP3 H2 HT 0.417 1.008 0 + 23681 WT1 8208 TIP3 OH2 OT -0.834 15.9994 0 + 23682 WT1 8208 TIP3 H1 HT 0.417 1.008 0 + 23683 WT1 8208 TIP3 H2 HT 0.417 1.008 0 + 23684 WT1 8209 TIP3 OH2 OT -0.834 15.9994 0 + 23685 WT1 8209 TIP3 H1 HT 0.417 1.008 0 + 23686 WT1 8209 TIP3 H2 HT 0.417 1.008 0 + 23687 WT1 8210 TIP3 OH2 OT -0.834 15.9994 0 + 23688 WT1 8210 TIP3 H1 HT 0.417 1.008 0 + 23689 WT1 8210 TIP3 H2 HT 0.417 1.008 0 + 23690 WT1 8211 TIP3 OH2 OT -0.834 15.9994 0 + 23691 WT1 8211 TIP3 H1 HT 0.417 1.008 0 + 23692 WT1 8211 TIP3 H2 HT 0.417 1.008 0 + 23693 WT1 8212 TIP3 OH2 OT -0.834 15.9994 0 + 23694 WT1 8212 TIP3 H1 HT 0.417 1.008 0 + 23695 WT1 8212 TIP3 H2 HT 0.417 1.008 0 + 23696 WT1 8213 TIP3 OH2 OT -0.834 15.9994 0 + 23697 WT1 8213 TIP3 H1 HT 0.417 1.008 0 + 23698 WT1 8213 TIP3 H2 HT 0.417 1.008 0 + 23699 WT1 8214 TIP3 OH2 OT -0.834 15.9994 0 + 23700 WT1 8214 TIP3 H1 HT 0.417 1.008 0 + 23701 WT1 8214 TIP3 H2 HT 0.417 1.008 0 + 23702 WT1 8215 TIP3 OH2 OT -0.834 15.9994 0 + 23703 WT1 8215 TIP3 H1 HT 0.417 1.008 0 + 23704 WT1 8215 TIP3 H2 HT 0.417 1.008 0 + 23705 WT1 8216 TIP3 OH2 OT -0.834 15.9994 0 + 23706 WT1 8216 TIP3 H1 HT 0.417 1.008 0 + 23707 WT1 8216 TIP3 H2 HT 0.417 1.008 0 + 23708 WT1 8217 TIP3 OH2 OT -0.834 15.9994 0 + 23709 WT1 8217 TIP3 H1 HT 0.417 1.008 0 + 23710 WT1 8217 TIP3 H2 HT 0.417 1.008 0 + 23711 WT1 8218 TIP3 OH2 OT -0.834 15.9994 0 + 23712 WT1 8218 TIP3 H1 HT 0.417 1.008 0 + 23713 WT1 8218 TIP3 H2 HT 0.417 1.008 0 + 23714 WT1 8219 TIP3 OH2 OT -0.834 15.9994 0 + 23715 WT1 8219 TIP3 H1 HT 0.417 1.008 0 + 23716 WT1 8219 TIP3 H2 HT 0.417 1.008 0 + 23717 WT1 8220 TIP3 OH2 OT -0.834 15.9994 0 + 23718 WT1 8220 TIP3 H1 HT 0.417 1.008 0 + 23719 WT1 8220 TIP3 H2 HT 0.417 1.008 0 + 23720 WT1 8221 TIP3 OH2 OT -0.834 15.9994 0 + 23721 WT1 8221 TIP3 H1 HT 0.417 1.008 0 + 23722 WT1 8221 TIP3 H2 HT 0.417 1.008 0 + 23723 WT1 8222 TIP3 OH2 OT -0.834 15.9994 0 + 23724 WT1 8222 TIP3 H1 HT 0.417 1.008 0 + 23725 WT1 8222 TIP3 H2 HT 0.417 1.008 0 + 23726 WT1 8223 TIP3 OH2 OT -0.834 15.9994 0 + 23727 WT1 8223 TIP3 H1 HT 0.417 1.008 0 + 23728 WT1 8223 TIP3 H2 HT 0.417 1.008 0 + 23729 WT1 8224 TIP3 OH2 OT -0.834 15.9994 0 + 23730 WT1 8224 TIP3 H1 HT 0.417 1.008 0 + 23731 WT1 8224 TIP3 H2 HT 0.417 1.008 0 + 23732 WT1 8225 TIP3 OH2 OT -0.834 15.9994 0 + 23733 WT1 8225 TIP3 H1 HT 0.417 1.008 0 + 23734 WT1 8225 TIP3 H2 HT 0.417 1.008 0 + 23735 WT1 8226 TIP3 OH2 OT -0.834 15.9994 0 + 23736 WT1 8226 TIP3 H1 HT 0.417 1.008 0 + 23737 WT1 8226 TIP3 H2 HT 0.417 1.008 0 + 23738 WT1 8227 TIP3 OH2 OT -0.834 15.9994 0 + 23739 WT1 8227 TIP3 H1 HT 0.417 1.008 0 + 23740 WT1 8227 TIP3 H2 HT 0.417 1.008 0 + 23741 WT1 8229 TIP3 OH2 OT -0.834 15.9994 0 + 23742 WT1 8229 TIP3 H1 HT 0.417 1.008 0 + 23743 WT1 8229 TIP3 H2 HT 0.417 1.008 0 + 23744 WT1 8230 TIP3 OH2 OT -0.834 15.9994 0 + 23745 WT1 8230 TIP3 H1 HT 0.417 1.008 0 + 23746 WT1 8230 TIP3 H2 HT 0.417 1.008 0 + 23747 WT1 8231 TIP3 OH2 OT -0.834 15.9994 0 + 23748 WT1 8231 TIP3 H1 HT 0.417 1.008 0 + 23749 WT1 8231 TIP3 H2 HT 0.417 1.008 0 + 23750 WT1 8232 TIP3 OH2 OT -0.834 15.9994 0 + 23751 WT1 8232 TIP3 H1 HT 0.417 1.008 0 + 23752 WT1 8232 TIP3 H2 HT 0.417 1.008 0 + 23753 WT1 8233 TIP3 OH2 OT -0.834 15.9994 0 + 23754 WT1 8233 TIP3 H1 HT 0.417 1.008 0 + 23755 WT1 8233 TIP3 H2 HT 0.417 1.008 0 + 23756 WT1 8234 TIP3 OH2 OT -0.834 15.9994 0 + 23757 WT1 8234 TIP3 H1 HT 0.417 1.008 0 + 23758 WT1 8234 TIP3 H2 HT 0.417 1.008 0 + 23759 WT1 8235 TIP3 OH2 OT -0.834 15.9994 0 + 23760 WT1 8235 TIP3 H1 HT 0.417 1.008 0 + 23761 WT1 8235 TIP3 H2 HT 0.417 1.008 0 + 23762 WT1 8236 TIP3 OH2 OT -0.834 15.9994 0 + 23763 WT1 8236 TIP3 H1 HT 0.417 1.008 0 + 23764 WT1 8236 TIP3 H2 HT 0.417 1.008 0 + 23765 WT1 8237 TIP3 OH2 OT -0.834 15.9994 0 + 23766 WT1 8237 TIP3 H1 HT 0.417 1.008 0 + 23767 WT1 8237 TIP3 H2 HT 0.417 1.008 0 + 23768 WT1 8238 TIP3 OH2 OT -0.834 15.9994 0 + 23769 WT1 8238 TIP3 H1 HT 0.417 1.008 0 + 23770 WT1 8238 TIP3 H2 HT 0.417 1.008 0 + 23771 WT1 8239 TIP3 OH2 OT -0.834 15.9994 0 + 23772 WT1 8239 TIP3 H1 HT 0.417 1.008 0 + 23773 WT1 8239 TIP3 H2 HT 0.417 1.008 0 + 23774 WT1 8240 TIP3 OH2 OT -0.834 15.9994 0 + 23775 WT1 8240 TIP3 H1 HT 0.417 1.008 0 + 23776 WT1 8240 TIP3 H2 HT 0.417 1.008 0 + 23777 WT1 8241 TIP3 OH2 OT -0.834 15.9994 0 + 23778 WT1 8241 TIP3 H1 HT 0.417 1.008 0 + 23779 WT1 8241 TIP3 H2 HT 0.417 1.008 0 + 23780 WT1 8242 TIP3 OH2 OT -0.834 15.9994 0 + 23781 WT1 8242 TIP3 H1 HT 0.417 1.008 0 + 23782 WT1 8242 TIP3 H2 HT 0.417 1.008 0 + 23783 WT1 8244 TIP3 OH2 OT -0.834 15.9994 0 + 23784 WT1 8244 TIP3 H1 HT 0.417 1.008 0 + 23785 WT1 8244 TIP3 H2 HT 0.417 1.008 0 + 23786 WT1 8245 TIP3 OH2 OT -0.834 15.9994 0 + 23787 WT1 8245 TIP3 H1 HT 0.417 1.008 0 + 23788 WT1 8245 TIP3 H2 HT 0.417 1.008 0 + 23789 WT1 8246 TIP3 OH2 OT -0.834 15.9994 0 + 23790 WT1 8246 TIP3 H1 HT 0.417 1.008 0 + 23791 WT1 8246 TIP3 H2 HT 0.417 1.008 0 + 23792 WT1 8247 TIP3 OH2 OT -0.834 15.9994 0 + 23793 WT1 8247 TIP3 H1 HT 0.417 1.008 0 + 23794 WT1 8247 TIP3 H2 HT 0.417 1.008 0 + 23795 WT1 8248 TIP3 OH2 OT -0.834 15.9994 0 + 23796 WT1 8248 TIP3 H1 HT 0.417 1.008 0 + 23797 WT1 8248 TIP3 H2 HT 0.417 1.008 0 + 23798 WT1 8250 TIP3 OH2 OT -0.834 15.9994 0 + 23799 WT1 8250 TIP3 H1 HT 0.417 1.008 0 + 23800 WT1 8250 TIP3 H2 HT 0.417 1.008 0 + 23801 WT1 8251 TIP3 OH2 OT -0.834 15.9994 0 + 23802 WT1 8251 TIP3 H1 HT 0.417 1.008 0 + 23803 WT1 8251 TIP3 H2 HT 0.417 1.008 0 + 23804 WT1 8252 TIP3 OH2 OT -0.834 15.9994 0 + 23805 WT1 8252 TIP3 H1 HT 0.417 1.008 0 + 23806 WT1 8252 TIP3 H2 HT 0.417 1.008 0 + 23807 WT1 8253 TIP3 OH2 OT -0.834 15.9994 0 + 23808 WT1 8253 TIP3 H1 HT 0.417 1.008 0 + 23809 WT1 8253 TIP3 H2 HT 0.417 1.008 0 + 23810 WT1 8254 TIP3 OH2 OT -0.834 15.9994 0 + 23811 WT1 8254 TIP3 H1 HT 0.417 1.008 0 + 23812 WT1 8254 TIP3 H2 HT 0.417 1.008 0 + 23813 WT1 8255 TIP3 OH2 OT -0.834 15.9994 0 + 23814 WT1 8255 TIP3 H1 HT 0.417 1.008 0 + 23815 WT1 8255 TIP3 H2 HT 0.417 1.008 0 + 23816 WT1 8256 TIP3 OH2 OT -0.834 15.9994 0 + 23817 WT1 8256 TIP3 H1 HT 0.417 1.008 0 + 23818 WT1 8256 TIP3 H2 HT 0.417 1.008 0 + 23819 WT1 8257 TIP3 OH2 OT -0.834 15.9994 0 + 23820 WT1 8257 TIP3 H1 HT 0.417 1.008 0 + 23821 WT1 8257 TIP3 H2 HT 0.417 1.008 0 + 23822 WT1 8258 TIP3 OH2 OT -0.834 15.9994 0 + 23823 WT1 8258 TIP3 H1 HT 0.417 1.008 0 + 23824 WT1 8258 TIP3 H2 HT 0.417 1.008 0 + 23825 WT1 8259 TIP3 OH2 OT -0.834 15.9994 0 + 23826 WT1 8259 TIP3 H1 HT 0.417 1.008 0 + 23827 WT1 8259 TIP3 H2 HT 0.417 1.008 0 + 23828 WT1 8260 TIP3 OH2 OT -0.834 15.9994 0 + 23829 WT1 8260 TIP3 H1 HT 0.417 1.008 0 + 23830 WT1 8260 TIP3 H2 HT 0.417 1.008 0 + 23831 WT1 8261 TIP3 OH2 OT -0.834 15.9994 0 + 23832 WT1 8261 TIP3 H1 HT 0.417 1.008 0 + 23833 WT1 8261 TIP3 H2 HT 0.417 1.008 0 + 23834 WT1 8263 TIP3 OH2 OT -0.834 15.9994 0 + 23835 WT1 8263 TIP3 H1 HT 0.417 1.008 0 + 23836 WT1 8263 TIP3 H2 HT 0.417 1.008 0 + 23837 WT1 8264 TIP3 OH2 OT -0.834 15.9994 0 + 23838 WT1 8264 TIP3 H1 HT 0.417 1.008 0 + 23839 WT1 8264 TIP3 H2 HT 0.417 1.008 0 + 23840 WT1 8265 TIP3 OH2 OT -0.834 15.9994 0 + 23841 WT1 8265 TIP3 H1 HT 0.417 1.008 0 + 23842 WT1 8265 TIP3 H2 HT 0.417 1.008 0 + 23843 WT1 8266 TIP3 OH2 OT -0.834 15.9994 0 + 23844 WT1 8266 TIP3 H1 HT 0.417 1.008 0 + 23845 WT1 8266 TIP3 H2 HT 0.417 1.008 0 + 23846 WT1 8267 TIP3 OH2 OT -0.834 15.9994 0 + 23847 WT1 8267 TIP3 H1 HT 0.417 1.008 0 + 23848 WT1 8267 TIP3 H2 HT 0.417 1.008 0 + 23849 WT1 8268 TIP3 OH2 OT -0.834 15.9994 0 + 23850 WT1 8268 TIP3 H1 HT 0.417 1.008 0 + 23851 WT1 8268 TIP3 H2 HT 0.417 1.008 0 + 23852 WT1 8269 TIP3 OH2 OT -0.834 15.9994 0 + 23853 WT1 8269 TIP3 H1 HT 0.417 1.008 0 + 23854 WT1 8269 TIP3 H2 HT 0.417 1.008 0 + 23855 WT1 8271 TIP3 OH2 OT -0.834 15.9994 0 + 23856 WT1 8271 TIP3 H1 HT 0.417 1.008 0 + 23857 WT1 8271 TIP3 H2 HT 0.417 1.008 0 + 23858 WT1 8272 TIP3 OH2 OT -0.834 15.9994 0 + 23859 WT1 8272 TIP3 H1 HT 0.417 1.008 0 + 23860 WT1 8272 TIP3 H2 HT 0.417 1.008 0 + 23861 WT1 8273 TIP3 OH2 OT -0.834 15.9994 0 + 23862 WT1 8273 TIP3 H1 HT 0.417 1.008 0 + 23863 WT1 8273 TIP3 H2 HT 0.417 1.008 0 + 23864 WT1 8274 TIP3 OH2 OT -0.834 15.9994 0 + 23865 WT1 8274 TIP3 H1 HT 0.417 1.008 0 + 23866 WT1 8274 TIP3 H2 HT 0.417 1.008 0 + 23867 WT1 8275 TIP3 OH2 OT -0.834 15.9994 0 + 23868 WT1 8275 TIP3 H1 HT 0.417 1.008 0 + 23869 WT1 8275 TIP3 H2 HT 0.417 1.008 0 + 23870 WT1 8276 TIP3 OH2 OT -0.834 15.9994 0 + 23871 WT1 8276 TIP3 H1 HT 0.417 1.008 0 + 23872 WT1 8276 TIP3 H2 HT 0.417 1.008 0 + 23873 WT1 8277 TIP3 OH2 OT -0.834 15.9994 0 + 23874 WT1 8277 TIP3 H1 HT 0.417 1.008 0 + 23875 WT1 8277 TIP3 H2 HT 0.417 1.008 0 + 23876 WT1 8278 TIP3 OH2 OT -0.834 15.9994 0 + 23877 WT1 8278 TIP3 H1 HT 0.417 1.008 0 + 23878 WT1 8278 TIP3 H2 HT 0.417 1.008 0 + 23879 WT1 8279 TIP3 OH2 OT -0.834 15.9994 0 + 23880 WT1 8279 TIP3 H1 HT 0.417 1.008 0 + 23881 WT1 8279 TIP3 H2 HT 0.417 1.008 0 + 23882 WT1 8280 TIP3 OH2 OT -0.834 15.9994 0 + 23883 WT1 8280 TIP3 H1 HT 0.417 1.008 0 + 23884 WT1 8280 TIP3 H2 HT 0.417 1.008 0 + 23885 WT1 8281 TIP3 OH2 OT -0.834 15.9994 0 + 23886 WT1 8281 TIP3 H1 HT 0.417 1.008 0 + 23887 WT1 8281 TIP3 H2 HT 0.417 1.008 0 + 23888 WT1 8282 TIP3 OH2 OT -0.834 15.9994 0 + 23889 WT1 8282 TIP3 H1 HT 0.417 1.008 0 + 23890 WT1 8282 TIP3 H2 HT 0.417 1.008 0 + 23891 WT1 8283 TIP3 OH2 OT -0.834 15.9994 0 + 23892 WT1 8283 TIP3 H1 HT 0.417 1.008 0 + 23893 WT1 8283 TIP3 H2 HT 0.417 1.008 0 + 23894 WT1 8285 TIP3 OH2 OT -0.834 15.9994 0 + 23895 WT1 8285 TIP3 H1 HT 0.417 1.008 0 + 23896 WT1 8285 TIP3 H2 HT 0.417 1.008 0 + 23897 WT1 8286 TIP3 OH2 OT -0.834 15.9994 0 + 23898 WT1 8286 TIP3 H1 HT 0.417 1.008 0 + 23899 WT1 8286 TIP3 H2 HT 0.417 1.008 0 + 23900 WT1 8287 TIP3 OH2 OT -0.834 15.9994 0 + 23901 WT1 8287 TIP3 H1 HT 0.417 1.008 0 + 23902 WT1 8287 TIP3 H2 HT 0.417 1.008 0 + 23903 WT1 8288 TIP3 OH2 OT -0.834 15.9994 0 + 23904 WT1 8288 TIP3 H1 HT 0.417 1.008 0 + 23905 WT1 8288 TIP3 H2 HT 0.417 1.008 0 + 23906 WT1 8289 TIP3 OH2 OT -0.834 15.9994 0 + 23907 WT1 8289 TIP3 H1 HT 0.417 1.008 0 + 23908 WT1 8289 TIP3 H2 HT 0.417 1.008 0 + 23909 WT1 8290 TIP3 OH2 OT -0.834 15.9994 0 + 23910 WT1 8290 TIP3 H1 HT 0.417 1.008 0 + 23911 WT1 8290 TIP3 H2 HT 0.417 1.008 0 + 23912 WT1 8291 TIP3 OH2 OT -0.834 15.9994 0 + 23913 WT1 8291 TIP3 H1 HT 0.417 1.008 0 + 23914 WT1 8291 TIP3 H2 HT 0.417 1.008 0 + 23915 WT1 8292 TIP3 OH2 OT -0.834 15.9994 0 + 23916 WT1 8292 TIP3 H1 HT 0.417 1.008 0 + 23917 WT1 8292 TIP3 H2 HT 0.417 1.008 0 + 23918 WT1 8293 TIP3 OH2 OT -0.834 15.9994 0 + 23919 WT1 8293 TIP3 H1 HT 0.417 1.008 0 + 23920 WT1 8293 TIP3 H2 HT 0.417 1.008 0 + 23921 WT1 8294 TIP3 OH2 OT -0.834 15.9994 0 + 23922 WT1 8294 TIP3 H1 HT 0.417 1.008 0 + 23923 WT1 8294 TIP3 H2 HT 0.417 1.008 0 + 23924 WT1 8295 TIP3 OH2 OT -0.834 15.9994 0 + 23925 WT1 8295 TIP3 H1 HT 0.417 1.008 0 + 23926 WT1 8295 TIP3 H2 HT 0.417 1.008 0 + 23927 WT1 8296 TIP3 OH2 OT -0.834 15.9994 0 + 23928 WT1 8296 TIP3 H1 HT 0.417 1.008 0 + 23929 WT1 8296 TIP3 H2 HT 0.417 1.008 0 + 23930 WT1 8297 TIP3 OH2 OT -0.834 15.9994 0 + 23931 WT1 8297 TIP3 H1 HT 0.417 1.008 0 + 23932 WT1 8297 TIP3 H2 HT 0.417 1.008 0 + 23933 WT1 8298 TIP3 OH2 OT -0.834 15.9994 0 + 23934 WT1 8298 TIP3 H1 HT 0.417 1.008 0 + 23935 WT1 8298 TIP3 H2 HT 0.417 1.008 0 + 23936 WT1 8299 TIP3 OH2 OT -0.834 15.9994 0 + 23937 WT1 8299 TIP3 H1 HT 0.417 1.008 0 + 23938 WT1 8299 TIP3 H2 HT 0.417 1.008 0 + 23939 WT1 8300 TIP3 OH2 OT -0.834 15.9994 0 + 23940 WT1 8300 TIP3 H1 HT 0.417 1.008 0 + 23941 WT1 8300 TIP3 H2 HT 0.417 1.008 0 + 23942 WT1 8301 TIP3 OH2 OT -0.834 15.9994 0 + 23943 WT1 8301 TIP3 H1 HT 0.417 1.008 0 + 23944 WT1 8301 TIP3 H2 HT 0.417 1.008 0 + 23945 WT1 8302 TIP3 OH2 OT -0.834 15.9994 0 + 23946 WT1 8302 TIP3 H1 HT 0.417 1.008 0 + 23947 WT1 8302 TIP3 H2 HT 0.417 1.008 0 + 23948 WT1 8303 TIP3 OH2 OT -0.834 15.9994 0 + 23949 WT1 8303 TIP3 H1 HT 0.417 1.008 0 + 23950 WT1 8303 TIP3 H2 HT 0.417 1.008 0 + 23951 WT1 8304 TIP3 OH2 OT -0.834 15.9994 0 + 23952 WT1 8304 TIP3 H1 HT 0.417 1.008 0 + 23953 WT1 8304 TIP3 H2 HT 0.417 1.008 0 + 23954 WT1 8305 TIP3 OH2 OT -0.834 15.9994 0 + 23955 WT1 8305 TIP3 H1 HT 0.417 1.008 0 + 23956 WT1 8305 TIP3 H2 HT 0.417 1.008 0 + 23957 WT1 8306 TIP3 OH2 OT -0.834 15.9994 0 + 23958 WT1 8306 TIP3 H1 HT 0.417 1.008 0 + 23959 WT1 8306 TIP3 H2 HT 0.417 1.008 0 + 23960 WT1 8307 TIP3 OH2 OT -0.834 15.9994 0 + 23961 WT1 8307 TIP3 H1 HT 0.417 1.008 0 + 23962 WT1 8307 TIP3 H2 HT 0.417 1.008 0 + 23963 WT1 8308 TIP3 OH2 OT -0.834 15.9994 0 + 23964 WT1 8308 TIP3 H1 HT 0.417 1.008 0 + 23965 WT1 8308 TIP3 H2 HT 0.417 1.008 0 + 23966 WT1 8309 TIP3 OH2 OT -0.834 15.9994 0 + 23967 WT1 8309 TIP3 H1 HT 0.417 1.008 0 + 23968 WT1 8309 TIP3 H2 HT 0.417 1.008 0 + 23969 WT1 8310 TIP3 OH2 OT -0.834 15.9994 0 + 23970 WT1 8310 TIP3 H1 HT 0.417 1.008 0 + 23971 WT1 8310 TIP3 H2 HT 0.417 1.008 0 + 23972 WT1 8311 TIP3 OH2 OT -0.834 15.9994 0 + 23973 WT1 8311 TIP3 H1 HT 0.417 1.008 0 + 23974 WT1 8311 TIP3 H2 HT 0.417 1.008 0 + 23975 WT1 8312 TIP3 OH2 OT -0.834 15.9994 0 + 23976 WT1 8312 TIP3 H1 HT 0.417 1.008 0 + 23977 WT1 8312 TIP3 H2 HT 0.417 1.008 0 + 23978 WT1 8313 TIP3 OH2 OT -0.834 15.9994 0 + 23979 WT1 8313 TIP3 H1 HT 0.417 1.008 0 + 23980 WT1 8313 TIP3 H2 HT 0.417 1.008 0 + 23981 WT1 8314 TIP3 OH2 OT -0.834 15.9994 0 + 23982 WT1 8314 TIP3 H1 HT 0.417 1.008 0 + 23983 WT1 8314 TIP3 H2 HT 0.417 1.008 0 + 23984 WT1 8315 TIP3 OH2 OT -0.834 15.9994 0 + 23985 WT1 8315 TIP3 H1 HT 0.417 1.008 0 + 23986 WT1 8315 TIP3 H2 HT 0.417 1.008 0 + 23987 WT1 8316 TIP3 OH2 OT -0.834 15.9994 0 + 23988 WT1 8316 TIP3 H1 HT 0.417 1.008 0 + 23989 WT1 8316 TIP3 H2 HT 0.417 1.008 0 + 23990 WT1 8317 TIP3 OH2 OT -0.834 15.9994 0 + 23991 WT1 8317 TIP3 H1 HT 0.417 1.008 0 + 23992 WT1 8317 TIP3 H2 HT 0.417 1.008 0 + 23993 WT1 8318 TIP3 OH2 OT -0.834 15.9994 0 + 23994 WT1 8318 TIP3 H1 HT 0.417 1.008 0 + 23995 WT1 8318 TIP3 H2 HT 0.417 1.008 0 + 23996 WT1 8319 TIP3 OH2 OT -0.834 15.9994 0 + 23997 WT1 8319 TIP3 H1 HT 0.417 1.008 0 + 23998 WT1 8319 TIP3 H2 HT 0.417 1.008 0 + 23999 WT1 8320 TIP3 OH2 OT -0.834 15.9994 0 + 24000 WT1 8320 TIP3 H1 HT 0.417 1.008 0 + 24001 WT1 8320 TIP3 H2 HT 0.417 1.008 0 + 24002 WT1 8321 TIP3 OH2 OT -0.834 15.9994 0 + 24003 WT1 8321 TIP3 H1 HT 0.417 1.008 0 + 24004 WT1 8321 TIP3 H2 HT 0.417 1.008 0 + 24005 WT1 8322 TIP3 OH2 OT -0.834 15.9994 0 + 24006 WT1 8322 TIP3 H1 HT 0.417 1.008 0 + 24007 WT1 8322 TIP3 H2 HT 0.417 1.008 0 + 24008 WT1 8323 TIP3 OH2 OT -0.834 15.9994 0 + 24009 WT1 8323 TIP3 H1 HT 0.417 1.008 0 + 24010 WT1 8323 TIP3 H2 HT 0.417 1.008 0 + 24011 WT1 8324 TIP3 OH2 OT -0.834 15.9994 0 + 24012 WT1 8324 TIP3 H1 HT 0.417 1.008 0 + 24013 WT1 8324 TIP3 H2 HT 0.417 1.008 0 + 24014 WT1 8325 TIP3 OH2 OT -0.834 15.9994 0 + 24015 WT1 8325 TIP3 H1 HT 0.417 1.008 0 + 24016 WT1 8325 TIP3 H2 HT 0.417 1.008 0 + 24017 WT1 8326 TIP3 OH2 OT -0.834 15.9994 0 + 24018 WT1 8326 TIP3 H1 HT 0.417 1.008 0 + 24019 WT1 8326 TIP3 H2 HT 0.417 1.008 0 + 24020 WT1 8327 TIP3 OH2 OT -0.834 15.9994 0 + 24021 WT1 8327 TIP3 H1 HT 0.417 1.008 0 + 24022 WT1 8327 TIP3 H2 HT 0.417 1.008 0 + 24023 WT1 8328 TIP3 OH2 OT -0.834 15.9994 0 + 24024 WT1 8328 TIP3 H1 HT 0.417 1.008 0 + 24025 WT1 8328 TIP3 H2 HT 0.417 1.008 0 + 24026 WT1 8329 TIP3 OH2 OT -0.834 15.9994 0 + 24027 WT1 8329 TIP3 H1 HT 0.417 1.008 0 + 24028 WT1 8329 TIP3 H2 HT 0.417 1.008 0 + 24029 WT1 8330 TIP3 OH2 OT -0.834 15.9994 0 + 24030 WT1 8330 TIP3 H1 HT 0.417 1.008 0 + 24031 WT1 8330 TIP3 H2 HT 0.417 1.008 0 + 24032 WT1 8331 TIP3 OH2 OT -0.834 15.9994 0 + 24033 WT1 8331 TIP3 H1 HT 0.417 1.008 0 + 24034 WT1 8331 TIP3 H2 HT 0.417 1.008 0 + 24035 WT1 8332 TIP3 OH2 OT -0.834 15.9994 0 + 24036 WT1 8332 TIP3 H1 HT 0.417 1.008 0 + 24037 WT1 8332 TIP3 H2 HT 0.417 1.008 0 + 24038 WT1 8334 TIP3 OH2 OT -0.834 15.9994 0 + 24039 WT1 8334 TIP3 H1 HT 0.417 1.008 0 + 24040 WT1 8334 TIP3 H2 HT 0.417 1.008 0 + 24041 WT1 8335 TIP3 OH2 OT -0.834 15.9994 0 + 24042 WT1 8335 TIP3 H1 HT 0.417 1.008 0 + 24043 WT1 8335 TIP3 H2 HT 0.417 1.008 0 + 24044 WT1 8336 TIP3 OH2 OT -0.834 15.9994 0 + 24045 WT1 8336 TIP3 H1 HT 0.417 1.008 0 + 24046 WT1 8336 TIP3 H2 HT 0.417 1.008 0 + 24047 WT1 8337 TIP3 OH2 OT -0.834 15.9994 0 + 24048 WT1 8337 TIP3 H1 HT 0.417 1.008 0 + 24049 WT1 8337 TIP3 H2 HT 0.417 1.008 0 + 24050 WT1 8338 TIP3 OH2 OT -0.834 15.9994 0 + 24051 WT1 8338 TIP3 H1 HT 0.417 1.008 0 + 24052 WT1 8338 TIP3 H2 HT 0.417 1.008 0 + 24053 WT1 8339 TIP3 OH2 OT -0.834 15.9994 0 + 24054 WT1 8339 TIP3 H1 HT 0.417 1.008 0 + 24055 WT1 8339 TIP3 H2 HT 0.417 1.008 0 + 24056 WT1 8340 TIP3 OH2 OT -0.834 15.9994 0 + 24057 WT1 8340 TIP3 H1 HT 0.417 1.008 0 + 24058 WT1 8340 TIP3 H2 HT 0.417 1.008 0 + 24059 WT1 8341 TIP3 OH2 OT -0.834 15.9994 0 + 24060 WT1 8341 TIP3 H1 HT 0.417 1.008 0 + 24061 WT1 8341 TIP3 H2 HT 0.417 1.008 0 + 24062 WT1 8342 TIP3 OH2 OT -0.834 15.9994 0 + 24063 WT1 8342 TIP3 H1 HT 0.417 1.008 0 + 24064 WT1 8342 TIP3 H2 HT 0.417 1.008 0 + 24065 WT1 8343 TIP3 OH2 OT -0.834 15.9994 0 + 24066 WT1 8343 TIP3 H1 HT 0.417 1.008 0 + 24067 WT1 8343 TIP3 H2 HT 0.417 1.008 0 + 24068 WT1 8344 TIP3 OH2 OT -0.834 15.9994 0 + 24069 WT1 8344 TIP3 H1 HT 0.417 1.008 0 + 24070 WT1 8344 TIP3 H2 HT 0.417 1.008 0 + 24071 WT1 8345 TIP3 OH2 OT -0.834 15.9994 0 + 24072 WT1 8345 TIP3 H1 HT 0.417 1.008 0 + 24073 WT1 8345 TIP3 H2 HT 0.417 1.008 0 + 24074 WT1 8346 TIP3 OH2 OT -0.834 15.9994 0 + 24075 WT1 8346 TIP3 H1 HT 0.417 1.008 0 + 24076 WT1 8346 TIP3 H2 HT 0.417 1.008 0 + 24077 WT1 8347 TIP3 OH2 OT -0.834 15.9994 0 + 24078 WT1 8347 TIP3 H1 HT 0.417 1.008 0 + 24079 WT1 8347 TIP3 H2 HT 0.417 1.008 0 + 24080 WT1 8348 TIP3 OH2 OT -0.834 15.9994 0 + 24081 WT1 8348 TIP3 H1 HT 0.417 1.008 0 + 24082 WT1 8348 TIP3 H2 HT 0.417 1.008 0 + 24083 WT1 8349 TIP3 OH2 OT -0.834 15.9994 0 + 24084 WT1 8349 TIP3 H1 HT 0.417 1.008 0 + 24085 WT1 8349 TIP3 H2 HT 0.417 1.008 0 + 24086 WT1 8350 TIP3 OH2 OT -0.834 15.9994 0 + 24087 WT1 8350 TIP3 H1 HT 0.417 1.008 0 + 24088 WT1 8350 TIP3 H2 HT 0.417 1.008 0 + 24089 WT1 8351 TIP3 OH2 OT -0.834 15.9994 0 + 24090 WT1 8351 TIP3 H1 HT 0.417 1.008 0 + 24091 WT1 8351 TIP3 H2 HT 0.417 1.008 0 + 24092 WT1 8352 TIP3 OH2 OT -0.834 15.9994 0 + 24093 WT1 8352 TIP3 H1 HT 0.417 1.008 0 + 24094 WT1 8352 TIP3 H2 HT 0.417 1.008 0 + 24095 WT1 8353 TIP3 OH2 OT -0.834 15.9994 0 + 24096 WT1 8353 TIP3 H1 HT 0.417 1.008 0 + 24097 WT1 8353 TIP3 H2 HT 0.417 1.008 0 + 24098 WT1 8354 TIP3 OH2 OT -0.834 15.9994 0 + 24099 WT1 8354 TIP3 H1 HT 0.417 1.008 0 + 24100 WT1 8354 TIP3 H2 HT 0.417 1.008 0 + 24101 WT1 8355 TIP3 OH2 OT -0.834 15.9994 0 + 24102 WT1 8355 TIP3 H1 HT 0.417 1.008 0 + 24103 WT1 8355 TIP3 H2 HT 0.417 1.008 0 + 24104 WT1 8356 TIP3 OH2 OT -0.834 15.9994 0 + 24105 WT1 8356 TIP3 H1 HT 0.417 1.008 0 + 24106 WT1 8356 TIP3 H2 HT 0.417 1.008 0 + 24107 WT1 8357 TIP3 OH2 OT -0.834 15.9994 0 + 24108 WT1 8357 TIP3 H1 HT 0.417 1.008 0 + 24109 WT1 8357 TIP3 H2 HT 0.417 1.008 0 + 24110 WT1 8358 TIP3 OH2 OT -0.834 15.9994 0 + 24111 WT1 8358 TIP3 H1 HT 0.417 1.008 0 + 24112 WT1 8358 TIP3 H2 HT 0.417 1.008 0 + 24113 WT1 8359 TIP3 OH2 OT -0.834 15.9994 0 + 24114 WT1 8359 TIP3 H1 HT 0.417 1.008 0 + 24115 WT1 8359 TIP3 H2 HT 0.417 1.008 0 + 24116 WT1 8360 TIP3 OH2 OT -0.834 15.9994 0 + 24117 WT1 8360 TIP3 H1 HT 0.417 1.008 0 + 24118 WT1 8360 TIP3 H2 HT 0.417 1.008 0 + 24119 WT1 8361 TIP3 OH2 OT -0.834 15.9994 0 + 24120 WT1 8361 TIP3 H1 HT 0.417 1.008 0 + 24121 WT1 8361 TIP3 H2 HT 0.417 1.008 0 + 24122 WT1 8362 TIP3 OH2 OT -0.834 15.9994 0 + 24123 WT1 8362 TIP3 H1 HT 0.417 1.008 0 + 24124 WT1 8362 TIP3 H2 HT 0.417 1.008 0 + 24125 WT1 8363 TIP3 OH2 OT -0.834 15.9994 0 + 24126 WT1 8363 TIP3 H1 HT 0.417 1.008 0 + 24127 WT1 8363 TIP3 H2 HT 0.417 1.008 0 + 24128 WT1 8364 TIP3 OH2 OT -0.834 15.9994 0 + 24129 WT1 8364 TIP3 H1 HT 0.417 1.008 0 + 24130 WT1 8364 TIP3 H2 HT 0.417 1.008 0 + 24131 WT1 8365 TIP3 OH2 OT -0.834 15.9994 0 + 24132 WT1 8365 TIP3 H1 HT 0.417 1.008 0 + 24133 WT1 8365 TIP3 H2 HT 0.417 1.008 0 + 24134 WT1 8366 TIP3 OH2 OT -0.834 15.9994 0 + 24135 WT1 8366 TIP3 H1 HT 0.417 1.008 0 + 24136 WT1 8366 TIP3 H2 HT 0.417 1.008 0 + 24137 WT1 8367 TIP3 OH2 OT -0.834 15.9994 0 + 24138 WT1 8367 TIP3 H1 HT 0.417 1.008 0 + 24139 WT1 8367 TIP3 H2 HT 0.417 1.008 0 + 24140 WT1 8368 TIP3 OH2 OT -0.834 15.9994 0 + 24141 WT1 8368 TIP3 H1 HT 0.417 1.008 0 + 24142 WT1 8368 TIP3 H2 HT 0.417 1.008 0 + 24143 WT1 8369 TIP3 OH2 OT -0.834 15.9994 0 + 24144 WT1 8369 TIP3 H1 HT 0.417 1.008 0 + 24145 WT1 8369 TIP3 H2 HT 0.417 1.008 0 + 24146 WT1 8370 TIP3 OH2 OT -0.834 15.9994 0 + 24147 WT1 8370 TIP3 H1 HT 0.417 1.008 0 + 24148 WT1 8370 TIP3 H2 HT 0.417 1.008 0 + 24149 WT1 8371 TIP3 OH2 OT -0.834 15.9994 0 + 24150 WT1 8371 TIP3 H1 HT 0.417 1.008 0 + 24151 WT1 8371 TIP3 H2 HT 0.417 1.008 0 + 24152 WT1 8372 TIP3 OH2 OT -0.834 15.9994 0 + 24153 WT1 8372 TIP3 H1 HT 0.417 1.008 0 + 24154 WT1 8372 TIP3 H2 HT 0.417 1.008 0 + 24155 WT1 8373 TIP3 OH2 OT -0.834 15.9994 0 + 24156 WT1 8373 TIP3 H1 HT 0.417 1.008 0 + 24157 WT1 8373 TIP3 H2 HT 0.417 1.008 0 + 24158 WT1 8374 TIP3 OH2 OT -0.834 15.9994 0 + 24159 WT1 8374 TIP3 H1 HT 0.417 1.008 0 + 24160 WT1 8374 TIP3 H2 HT 0.417 1.008 0 + 24161 WT1 8375 TIP3 OH2 OT -0.834 15.9994 0 + 24162 WT1 8375 TIP3 H1 HT 0.417 1.008 0 + 24163 WT1 8375 TIP3 H2 HT 0.417 1.008 0 + 24164 WT1 8376 TIP3 OH2 OT -0.834 15.9994 0 + 24165 WT1 8376 TIP3 H1 HT 0.417 1.008 0 + 24166 WT1 8376 TIP3 H2 HT 0.417 1.008 0 + 24167 WT1 8377 TIP3 OH2 OT -0.834 15.9994 0 + 24168 WT1 8377 TIP3 H1 HT 0.417 1.008 0 + 24169 WT1 8377 TIP3 H2 HT 0.417 1.008 0 + 24170 WT1 8378 TIP3 OH2 OT -0.834 15.9994 0 + 24171 WT1 8378 TIP3 H1 HT 0.417 1.008 0 + 24172 WT1 8378 TIP3 H2 HT 0.417 1.008 0 + 24173 WT1 8379 TIP3 OH2 OT -0.834 15.9994 0 + 24174 WT1 8379 TIP3 H1 HT 0.417 1.008 0 + 24175 WT1 8379 TIP3 H2 HT 0.417 1.008 0 + 24176 WT1 8380 TIP3 OH2 OT -0.834 15.9994 0 + 24177 WT1 8380 TIP3 H1 HT 0.417 1.008 0 + 24178 WT1 8380 TIP3 H2 HT 0.417 1.008 0 + 24179 WT1 8381 TIP3 OH2 OT -0.834 15.9994 0 + 24180 WT1 8381 TIP3 H1 HT 0.417 1.008 0 + 24181 WT1 8381 TIP3 H2 HT 0.417 1.008 0 + 24182 WT1 8382 TIP3 OH2 OT -0.834 15.9994 0 + 24183 WT1 8382 TIP3 H1 HT 0.417 1.008 0 + 24184 WT1 8382 TIP3 H2 HT 0.417 1.008 0 + 24185 WT1 8383 TIP3 OH2 OT -0.834 15.9994 0 + 24186 WT1 8383 TIP3 H1 HT 0.417 1.008 0 + 24187 WT1 8383 TIP3 H2 HT 0.417 1.008 0 + 24188 WT1 8384 TIP3 OH2 OT -0.834 15.9994 0 + 24189 WT1 8384 TIP3 H1 HT 0.417 1.008 0 + 24190 WT1 8384 TIP3 H2 HT 0.417 1.008 0 + 24191 WT1 8385 TIP3 OH2 OT -0.834 15.9994 0 + 24192 WT1 8385 TIP3 H1 HT 0.417 1.008 0 + 24193 WT1 8385 TIP3 H2 HT 0.417 1.008 0 + 24194 WT1 8386 TIP3 OH2 OT -0.834 15.9994 0 + 24195 WT1 8386 TIP3 H1 HT 0.417 1.008 0 + 24196 WT1 8386 TIP3 H2 HT 0.417 1.008 0 + 24197 WT1 8387 TIP3 OH2 OT -0.834 15.9994 0 + 24198 WT1 8387 TIP3 H1 HT 0.417 1.008 0 + 24199 WT1 8387 TIP3 H2 HT 0.417 1.008 0 + 24200 WT1 8388 TIP3 OH2 OT -0.834 15.9994 0 + 24201 WT1 8388 TIP3 H1 HT 0.417 1.008 0 + 24202 WT1 8388 TIP3 H2 HT 0.417 1.008 0 + 24203 WT1 8389 TIP3 OH2 OT -0.834 15.9994 0 + 24204 WT1 8389 TIP3 H1 HT 0.417 1.008 0 + 24205 WT1 8389 TIP3 H2 HT 0.417 1.008 0 + 24206 WT1 8390 TIP3 OH2 OT -0.834 15.9994 0 + 24207 WT1 8390 TIP3 H1 HT 0.417 1.008 0 + 24208 WT1 8390 TIP3 H2 HT 0.417 1.008 0 + 24209 WT1 8391 TIP3 OH2 OT -0.834 15.9994 0 + 24210 WT1 8391 TIP3 H1 HT 0.417 1.008 0 + 24211 WT1 8391 TIP3 H2 HT 0.417 1.008 0 + 24212 WT1 8392 TIP3 OH2 OT -0.834 15.9994 0 + 24213 WT1 8392 TIP3 H1 HT 0.417 1.008 0 + 24214 WT1 8392 TIP3 H2 HT 0.417 1.008 0 + 24215 WT1 8393 TIP3 OH2 OT -0.834 15.9994 0 + 24216 WT1 8393 TIP3 H1 HT 0.417 1.008 0 + 24217 WT1 8393 TIP3 H2 HT 0.417 1.008 0 + 24218 WT1 8394 TIP3 OH2 OT -0.834 15.9994 0 + 24219 WT1 8394 TIP3 H1 HT 0.417 1.008 0 + 24220 WT1 8394 TIP3 H2 HT 0.417 1.008 0 + 24221 WT1 8396 TIP3 OH2 OT -0.834 15.9994 0 + 24222 WT1 8396 TIP3 H1 HT 0.417 1.008 0 + 24223 WT1 8396 TIP3 H2 HT 0.417 1.008 0 + 24224 WT1 8397 TIP3 OH2 OT -0.834 15.9994 0 + 24225 WT1 8397 TIP3 H1 HT 0.417 1.008 0 + 24226 WT1 8397 TIP3 H2 HT 0.417 1.008 0 + 24227 WT1 8398 TIP3 OH2 OT -0.834 15.9994 0 + 24228 WT1 8398 TIP3 H1 HT 0.417 1.008 0 + 24229 WT1 8398 TIP3 H2 HT 0.417 1.008 0 + 24230 WT1 8399 TIP3 OH2 OT -0.834 15.9994 0 + 24231 WT1 8399 TIP3 H1 HT 0.417 1.008 0 + 24232 WT1 8399 TIP3 H2 HT 0.417 1.008 0 + 24233 WT1 8400 TIP3 OH2 OT -0.834 15.9994 0 + 24234 WT1 8400 TIP3 H1 HT 0.417 1.008 0 + 24235 WT1 8400 TIP3 H2 HT 0.417 1.008 0 + 24236 WT1 8401 TIP3 OH2 OT -0.834 15.9994 0 + 24237 WT1 8401 TIP3 H1 HT 0.417 1.008 0 + 24238 WT1 8401 TIP3 H2 HT 0.417 1.008 0 + 24239 WT1 8402 TIP3 OH2 OT -0.834 15.9994 0 + 24240 WT1 8402 TIP3 H1 HT 0.417 1.008 0 + 24241 WT1 8402 TIP3 H2 HT 0.417 1.008 0 + 24242 WT1 8403 TIP3 OH2 OT -0.834 15.9994 0 + 24243 WT1 8403 TIP3 H1 HT 0.417 1.008 0 + 24244 WT1 8403 TIP3 H2 HT 0.417 1.008 0 + 24245 WT1 8404 TIP3 OH2 OT -0.834 15.9994 0 + 24246 WT1 8404 TIP3 H1 HT 0.417 1.008 0 + 24247 WT1 8404 TIP3 H2 HT 0.417 1.008 0 + 24248 WT1 8405 TIP3 OH2 OT -0.834 15.9994 0 + 24249 WT1 8405 TIP3 H1 HT 0.417 1.008 0 + 24250 WT1 8405 TIP3 H2 HT 0.417 1.008 0 + 24251 WT1 8406 TIP3 OH2 OT -0.834 15.9994 0 + 24252 WT1 8406 TIP3 H1 HT 0.417 1.008 0 + 24253 WT1 8406 TIP3 H2 HT 0.417 1.008 0 + 24254 WT1 8407 TIP3 OH2 OT -0.834 15.9994 0 + 24255 WT1 8407 TIP3 H1 HT 0.417 1.008 0 + 24256 WT1 8407 TIP3 H2 HT 0.417 1.008 0 + 24257 WT1 8408 TIP3 OH2 OT -0.834 15.9994 0 + 24258 WT1 8408 TIP3 H1 HT 0.417 1.008 0 + 24259 WT1 8408 TIP3 H2 HT 0.417 1.008 0 + 24260 WT1 8409 TIP3 OH2 OT -0.834 15.9994 0 + 24261 WT1 8409 TIP3 H1 HT 0.417 1.008 0 + 24262 WT1 8409 TIP3 H2 HT 0.417 1.008 0 + 24263 WT1 8410 TIP3 OH2 OT -0.834 15.9994 0 + 24264 WT1 8410 TIP3 H1 HT 0.417 1.008 0 + 24265 WT1 8410 TIP3 H2 HT 0.417 1.008 0 + 24266 WT1 8411 TIP3 OH2 OT -0.834 15.9994 0 + 24267 WT1 8411 TIP3 H1 HT 0.417 1.008 0 + 24268 WT1 8411 TIP3 H2 HT 0.417 1.008 0 + 24269 WT1 8412 TIP3 OH2 OT -0.834 15.9994 0 + 24270 WT1 8412 TIP3 H1 HT 0.417 1.008 0 + 24271 WT1 8412 TIP3 H2 HT 0.417 1.008 0 + 24272 WT1 8413 TIP3 OH2 OT -0.834 15.9994 0 + 24273 WT1 8413 TIP3 H1 HT 0.417 1.008 0 + 24274 WT1 8413 TIP3 H2 HT 0.417 1.008 0 + 24275 WT1 8414 TIP3 OH2 OT -0.834 15.9994 0 + 24276 WT1 8414 TIP3 H1 HT 0.417 1.008 0 + 24277 WT1 8414 TIP3 H2 HT 0.417 1.008 0 + 24278 WT1 8415 TIP3 OH2 OT -0.834 15.9994 0 + 24279 WT1 8415 TIP3 H1 HT 0.417 1.008 0 + 24280 WT1 8415 TIP3 H2 HT 0.417 1.008 0 + 24281 WT1 8416 TIP3 OH2 OT -0.834 15.9994 0 + 24282 WT1 8416 TIP3 H1 HT 0.417 1.008 0 + 24283 WT1 8416 TIP3 H2 HT 0.417 1.008 0 + 24284 WT1 8417 TIP3 OH2 OT -0.834 15.9994 0 + 24285 WT1 8417 TIP3 H1 HT 0.417 1.008 0 + 24286 WT1 8417 TIP3 H2 HT 0.417 1.008 0 + 24287 WT1 8418 TIP3 OH2 OT -0.834 15.9994 0 + 24288 WT1 8418 TIP3 H1 HT 0.417 1.008 0 + 24289 WT1 8418 TIP3 H2 HT 0.417 1.008 0 + 24290 WT1 8419 TIP3 OH2 OT -0.834 15.9994 0 + 24291 WT1 8419 TIP3 H1 HT 0.417 1.008 0 + 24292 WT1 8419 TIP3 H2 HT 0.417 1.008 0 + 24293 WT1 8420 TIP3 OH2 OT -0.834 15.9994 0 + 24294 WT1 8420 TIP3 H1 HT 0.417 1.008 0 + 24295 WT1 8420 TIP3 H2 HT 0.417 1.008 0 + 24296 WT1 8422 TIP3 OH2 OT -0.834 15.9994 0 + 24297 WT1 8422 TIP3 H1 HT 0.417 1.008 0 + 24298 WT1 8422 TIP3 H2 HT 0.417 1.008 0 + 24299 WT1 8423 TIP3 OH2 OT -0.834 15.9994 0 + 24300 WT1 8423 TIP3 H1 HT 0.417 1.008 0 + 24301 WT1 8423 TIP3 H2 HT 0.417 1.008 0 + 24302 WT1 8424 TIP3 OH2 OT -0.834 15.9994 0 + 24303 WT1 8424 TIP3 H1 HT 0.417 1.008 0 + 24304 WT1 8424 TIP3 H2 HT 0.417 1.008 0 + 24305 WT1 8425 TIP3 OH2 OT -0.834 15.9994 0 + 24306 WT1 8425 TIP3 H1 HT 0.417 1.008 0 + 24307 WT1 8425 TIP3 H2 HT 0.417 1.008 0 + 24308 WT1 8426 TIP3 OH2 OT -0.834 15.9994 0 + 24309 WT1 8426 TIP3 H1 HT 0.417 1.008 0 + 24310 WT1 8426 TIP3 H2 HT 0.417 1.008 0 + 24311 WT1 8427 TIP3 OH2 OT -0.834 15.9994 0 + 24312 WT1 8427 TIP3 H1 HT 0.417 1.008 0 + 24313 WT1 8427 TIP3 H2 HT 0.417 1.008 0 + 24314 WT1 8428 TIP3 OH2 OT -0.834 15.9994 0 + 24315 WT1 8428 TIP3 H1 HT 0.417 1.008 0 + 24316 WT1 8428 TIP3 H2 HT 0.417 1.008 0 + 24317 WT1 8429 TIP3 OH2 OT -0.834 15.9994 0 + 24318 WT1 8429 TIP3 H1 HT 0.417 1.008 0 + 24319 WT1 8429 TIP3 H2 HT 0.417 1.008 0 + 24320 WT1 8430 TIP3 OH2 OT -0.834 15.9994 0 + 24321 WT1 8430 TIP3 H1 HT 0.417 1.008 0 + 24322 WT1 8430 TIP3 H2 HT 0.417 1.008 0 + 24323 WT1 8431 TIP3 OH2 OT -0.834 15.9994 0 + 24324 WT1 8431 TIP3 H1 HT 0.417 1.008 0 + 24325 WT1 8431 TIP3 H2 HT 0.417 1.008 0 + 24326 WT1 8432 TIP3 OH2 OT -0.834 15.9994 0 + 24327 WT1 8432 TIP3 H1 HT 0.417 1.008 0 + 24328 WT1 8432 TIP3 H2 HT 0.417 1.008 0 + 24329 WT1 8433 TIP3 OH2 OT -0.834 15.9994 0 + 24330 WT1 8433 TIP3 H1 HT 0.417 1.008 0 + 24331 WT1 8433 TIP3 H2 HT 0.417 1.008 0 + 24332 WT1 8434 TIP3 OH2 OT -0.834 15.9994 0 + 24333 WT1 8434 TIP3 H1 HT 0.417 1.008 0 + 24334 WT1 8434 TIP3 H2 HT 0.417 1.008 0 + 24335 WT1 8435 TIP3 OH2 OT -0.834 15.9994 0 + 24336 WT1 8435 TIP3 H1 HT 0.417 1.008 0 + 24337 WT1 8435 TIP3 H2 HT 0.417 1.008 0 + 24338 WT1 8436 TIP3 OH2 OT -0.834 15.9994 0 + 24339 WT1 8436 TIP3 H1 HT 0.417 1.008 0 + 24340 WT1 8436 TIP3 H2 HT 0.417 1.008 0 + 24341 WT1 8437 TIP3 OH2 OT -0.834 15.9994 0 + 24342 WT1 8437 TIP3 H1 HT 0.417 1.008 0 + 24343 WT1 8437 TIP3 H2 HT 0.417 1.008 0 + 24344 WT1 8438 TIP3 OH2 OT -0.834 15.9994 0 + 24345 WT1 8438 TIP3 H1 HT 0.417 1.008 0 + 24346 WT1 8438 TIP3 H2 HT 0.417 1.008 0 + 24347 WT1 8439 TIP3 OH2 OT -0.834 15.9994 0 + 24348 WT1 8439 TIP3 H1 HT 0.417 1.008 0 + 24349 WT1 8439 TIP3 H2 HT 0.417 1.008 0 + 24350 WT1 8441 TIP3 OH2 OT -0.834 15.9994 0 + 24351 WT1 8441 TIP3 H1 HT 0.417 1.008 0 + 24352 WT1 8441 TIP3 H2 HT 0.417 1.008 0 + 24353 WT1 8442 TIP3 OH2 OT -0.834 15.9994 0 + 24354 WT1 8442 TIP3 H1 HT 0.417 1.008 0 + 24355 WT1 8442 TIP3 H2 HT 0.417 1.008 0 + 24356 WT1 8443 TIP3 OH2 OT -0.834 15.9994 0 + 24357 WT1 8443 TIP3 H1 HT 0.417 1.008 0 + 24358 WT1 8443 TIP3 H2 HT 0.417 1.008 0 + 24359 WT1 8444 TIP3 OH2 OT -0.834 15.9994 0 + 24360 WT1 8444 TIP3 H1 HT 0.417 1.008 0 + 24361 WT1 8444 TIP3 H2 HT 0.417 1.008 0 + 24362 WT1 8445 TIP3 OH2 OT -0.834 15.9994 0 + 24363 WT1 8445 TIP3 H1 HT 0.417 1.008 0 + 24364 WT1 8445 TIP3 H2 HT 0.417 1.008 0 + 24365 WT1 8446 TIP3 OH2 OT -0.834 15.9994 0 + 24366 WT1 8446 TIP3 H1 HT 0.417 1.008 0 + 24367 WT1 8446 TIP3 H2 HT 0.417 1.008 0 + 24368 WT1 8448 TIP3 OH2 OT -0.834 15.9994 0 + 24369 WT1 8448 TIP3 H1 HT 0.417 1.008 0 + 24370 WT1 8448 TIP3 H2 HT 0.417 1.008 0 + 24371 WT1 8450 TIP3 OH2 OT -0.834 15.9994 0 + 24372 WT1 8450 TIP3 H1 HT 0.417 1.008 0 + 24373 WT1 8450 TIP3 H2 HT 0.417 1.008 0 + 24374 WT1 8451 TIP3 OH2 OT -0.834 15.9994 0 + 24375 WT1 8451 TIP3 H1 HT 0.417 1.008 0 + 24376 WT1 8451 TIP3 H2 HT 0.417 1.008 0 + 24377 WT1 8453 TIP3 OH2 OT -0.834 15.9994 0 + 24378 WT1 8453 TIP3 H1 HT 0.417 1.008 0 + 24379 WT1 8453 TIP3 H2 HT 0.417 1.008 0 + 24380 WT1 8454 TIP3 OH2 OT -0.834 15.9994 0 + 24381 WT1 8454 TIP3 H1 HT 0.417 1.008 0 + 24382 WT1 8454 TIP3 H2 HT 0.417 1.008 0 + 24383 WT1 8455 TIP3 OH2 OT -0.834 15.9994 0 + 24384 WT1 8455 TIP3 H1 HT 0.417 1.008 0 + 24385 WT1 8455 TIP3 H2 HT 0.417 1.008 0 + 24386 WT1 8456 TIP3 OH2 OT -0.834 15.9994 0 + 24387 WT1 8456 TIP3 H1 HT 0.417 1.008 0 + 24388 WT1 8456 TIP3 H2 HT 0.417 1.008 0 + 24389 WT1 8457 TIP3 OH2 OT -0.834 15.9994 0 + 24390 WT1 8457 TIP3 H1 HT 0.417 1.008 0 + 24391 WT1 8457 TIP3 H2 HT 0.417 1.008 0 + 24392 WT1 8458 TIP3 OH2 OT -0.834 15.9994 0 + 24393 WT1 8458 TIP3 H1 HT 0.417 1.008 0 + 24394 WT1 8458 TIP3 H2 HT 0.417 1.008 0 + 24395 WT1 8459 TIP3 OH2 OT -0.834 15.9994 0 + 24396 WT1 8459 TIP3 H1 HT 0.417 1.008 0 + 24397 WT1 8459 TIP3 H2 HT 0.417 1.008 0 + 24398 WT1 8460 TIP3 OH2 OT -0.834 15.9994 0 + 24399 WT1 8460 TIP3 H1 HT 0.417 1.008 0 + 24400 WT1 8460 TIP3 H2 HT 0.417 1.008 0 + 24401 WT1 8461 TIP3 OH2 OT -0.834 15.9994 0 + 24402 WT1 8461 TIP3 H1 HT 0.417 1.008 0 + 24403 WT1 8461 TIP3 H2 HT 0.417 1.008 0 + 24404 WT1 8462 TIP3 OH2 OT -0.834 15.9994 0 + 24405 WT1 8462 TIP3 H1 HT 0.417 1.008 0 + 24406 WT1 8462 TIP3 H2 HT 0.417 1.008 0 + 24407 WT1 8463 TIP3 OH2 OT -0.834 15.9994 0 + 24408 WT1 8463 TIP3 H1 HT 0.417 1.008 0 + 24409 WT1 8463 TIP3 H2 HT 0.417 1.008 0 + 24410 WT1 8464 TIP3 OH2 OT -0.834 15.9994 0 + 24411 WT1 8464 TIP3 H1 HT 0.417 1.008 0 + 24412 WT1 8464 TIP3 H2 HT 0.417 1.008 0 + 24413 WT1 8465 TIP3 OH2 OT -0.834 15.9994 0 + 24414 WT1 8465 TIP3 H1 HT 0.417 1.008 0 + 24415 WT1 8465 TIP3 H2 HT 0.417 1.008 0 + 24416 WT1 8466 TIP3 OH2 OT -0.834 15.9994 0 + 24417 WT1 8466 TIP3 H1 HT 0.417 1.008 0 + 24418 WT1 8466 TIP3 H2 HT 0.417 1.008 0 + 24419 WT1 8467 TIP3 OH2 OT -0.834 15.9994 0 + 24420 WT1 8467 TIP3 H1 HT 0.417 1.008 0 + 24421 WT1 8467 TIP3 H2 HT 0.417 1.008 0 + 24422 WT1 8468 TIP3 OH2 OT -0.834 15.9994 0 + 24423 WT1 8468 TIP3 H1 HT 0.417 1.008 0 + 24424 WT1 8468 TIP3 H2 HT 0.417 1.008 0 + 24425 WT1 8469 TIP3 OH2 OT -0.834 15.9994 0 + 24426 WT1 8469 TIP3 H1 HT 0.417 1.008 0 + 24427 WT1 8469 TIP3 H2 HT 0.417 1.008 0 + 24428 WT1 8470 TIP3 OH2 OT -0.834 15.9994 0 + 24429 WT1 8470 TIP3 H1 HT 0.417 1.008 0 + 24430 WT1 8470 TIP3 H2 HT 0.417 1.008 0 + 24431 WT1 8471 TIP3 OH2 OT -0.834 15.9994 0 + 24432 WT1 8471 TIP3 H1 HT 0.417 1.008 0 + 24433 WT1 8471 TIP3 H2 HT 0.417 1.008 0 + 24434 WT1 8472 TIP3 OH2 OT -0.834 15.9994 0 + 24435 WT1 8472 TIP3 H1 HT 0.417 1.008 0 + 24436 WT1 8472 TIP3 H2 HT 0.417 1.008 0 + 24437 WT1 8473 TIP3 OH2 OT -0.834 15.9994 0 + 24438 WT1 8473 TIP3 H1 HT 0.417 1.008 0 + 24439 WT1 8473 TIP3 H2 HT 0.417 1.008 0 + 24440 WT1 8474 TIP3 OH2 OT -0.834 15.9994 0 + 24441 WT1 8474 TIP3 H1 HT 0.417 1.008 0 + 24442 WT1 8474 TIP3 H2 HT 0.417 1.008 0 + 24443 WT1 8475 TIP3 OH2 OT -0.834 15.9994 0 + 24444 WT1 8475 TIP3 H1 HT 0.417 1.008 0 + 24445 WT1 8475 TIP3 H2 HT 0.417 1.008 0 + 24446 WT1 8476 TIP3 OH2 OT -0.834 15.9994 0 + 24447 WT1 8476 TIP3 H1 HT 0.417 1.008 0 + 24448 WT1 8476 TIP3 H2 HT 0.417 1.008 0 + 24449 WT1 8477 TIP3 OH2 OT -0.834 15.9994 0 + 24450 WT1 8477 TIP3 H1 HT 0.417 1.008 0 + 24451 WT1 8477 TIP3 H2 HT 0.417 1.008 0 + 24452 WT1 8478 TIP3 OH2 OT -0.834 15.9994 0 + 24453 WT1 8478 TIP3 H1 HT 0.417 1.008 0 + 24454 WT1 8478 TIP3 H2 HT 0.417 1.008 0 + 24455 WT1 8479 TIP3 OH2 OT -0.834 15.9994 0 + 24456 WT1 8479 TIP3 H1 HT 0.417 1.008 0 + 24457 WT1 8479 TIP3 H2 HT 0.417 1.008 0 + 24458 WT1 8480 TIP3 OH2 OT -0.834 15.9994 0 + 24459 WT1 8480 TIP3 H1 HT 0.417 1.008 0 + 24460 WT1 8480 TIP3 H2 HT 0.417 1.008 0 + 24461 WT1 8481 TIP3 OH2 OT -0.834 15.9994 0 + 24462 WT1 8481 TIP3 H1 HT 0.417 1.008 0 + 24463 WT1 8481 TIP3 H2 HT 0.417 1.008 0 + 24464 WT1 8482 TIP3 OH2 OT -0.834 15.9994 0 + 24465 WT1 8482 TIP3 H1 HT 0.417 1.008 0 + 24466 WT1 8482 TIP3 H2 HT 0.417 1.008 0 + 24467 WT1 8483 TIP3 OH2 OT -0.834 15.9994 0 + 24468 WT1 8483 TIP3 H1 HT 0.417 1.008 0 + 24469 WT1 8483 TIP3 H2 HT 0.417 1.008 0 + 24470 WT1 8484 TIP3 OH2 OT -0.834 15.9994 0 + 24471 WT1 8484 TIP3 H1 HT 0.417 1.008 0 + 24472 WT1 8484 TIP3 H2 HT 0.417 1.008 0 + 24473 WT1 8485 TIP3 OH2 OT -0.834 15.9994 0 + 24474 WT1 8485 TIP3 H1 HT 0.417 1.008 0 + 24475 WT1 8485 TIP3 H2 HT 0.417 1.008 0 + 24476 WT1 8486 TIP3 OH2 OT -0.834 15.9994 0 + 24477 WT1 8486 TIP3 H1 HT 0.417 1.008 0 + 24478 WT1 8486 TIP3 H2 HT 0.417 1.008 0 + 24479 WT1 8487 TIP3 OH2 OT -0.834 15.9994 0 + 24480 WT1 8487 TIP3 H1 HT 0.417 1.008 0 + 24481 WT1 8487 TIP3 H2 HT 0.417 1.008 0 + 24482 WT1 8488 TIP3 OH2 OT -0.834 15.9994 0 + 24483 WT1 8488 TIP3 H1 HT 0.417 1.008 0 + 24484 WT1 8488 TIP3 H2 HT 0.417 1.008 0 + 24485 WT1 8489 TIP3 OH2 OT -0.834 15.9994 0 + 24486 WT1 8489 TIP3 H1 HT 0.417 1.008 0 + 24487 WT1 8489 TIP3 H2 HT 0.417 1.008 0 + 24488 WT1 8490 TIP3 OH2 OT -0.834 15.9994 0 + 24489 WT1 8490 TIP3 H1 HT 0.417 1.008 0 + 24490 WT1 8490 TIP3 H2 HT 0.417 1.008 0 + 24491 WT1 8491 TIP3 OH2 OT -0.834 15.9994 0 + 24492 WT1 8491 TIP3 H1 HT 0.417 1.008 0 + 24493 WT1 8491 TIP3 H2 HT 0.417 1.008 0 + 24494 WT1 8492 TIP3 OH2 OT -0.834 15.9994 0 + 24495 WT1 8492 TIP3 H1 HT 0.417 1.008 0 + 24496 WT1 8492 TIP3 H2 HT 0.417 1.008 0 + 24497 WT1 8493 TIP3 OH2 OT -0.834 15.9994 0 + 24498 WT1 8493 TIP3 H1 HT 0.417 1.008 0 + 24499 WT1 8493 TIP3 H2 HT 0.417 1.008 0 + 24500 WT1 8494 TIP3 OH2 OT -0.834 15.9994 0 + 24501 WT1 8494 TIP3 H1 HT 0.417 1.008 0 + 24502 WT1 8494 TIP3 H2 HT 0.417 1.008 0 + 24503 WT1 8495 TIP3 OH2 OT -0.834 15.9994 0 + 24504 WT1 8495 TIP3 H1 HT 0.417 1.008 0 + 24505 WT1 8495 TIP3 H2 HT 0.417 1.008 0 + 24506 WT1 8496 TIP3 OH2 OT -0.834 15.9994 0 + 24507 WT1 8496 TIP3 H1 HT 0.417 1.008 0 + 24508 WT1 8496 TIP3 H2 HT 0.417 1.008 0 + 24509 WT1 8497 TIP3 OH2 OT -0.834 15.9994 0 + 24510 WT1 8497 TIP3 H1 HT 0.417 1.008 0 + 24511 WT1 8497 TIP3 H2 HT 0.417 1.008 0 + 24512 WT1 8498 TIP3 OH2 OT -0.834 15.9994 0 + 24513 WT1 8498 TIP3 H1 HT 0.417 1.008 0 + 24514 WT1 8498 TIP3 H2 HT 0.417 1.008 0 + 24515 WT1 8499 TIP3 OH2 OT -0.834 15.9994 0 + 24516 WT1 8499 TIP3 H1 HT 0.417 1.008 0 + 24517 WT1 8499 TIP3 H2 HT 0.417 1.008 0 + 24518 WT1 8501 TIP3 OH2 OT -0.834 15.9994 0 + 24519 WT1 8501 TIP3 H1 HT 0.417 1.008 0 + 24520 WT1 8501 TIP3 H2 HT 0.417 1.008 0 + 24521 WT1 8502 TIP3 OH2 OT -0.834 15.9994 0 + 24522 WT1 8502 TIP3 H1 HT 0.417 1.008 0 + 24523 WT1 8502 TIP3 H2 HT 0.417 1.008 0 + 24524 WT1 8503 TIP3 OH2 OT -0.834 15.9994 0 + 24525 WT1 8503 TIP3 H1 HT 0.417 1.008 0 + 24526 WT1 8503 TIP3 H2 HT 0.417 1.008 0 + 24527 WT1 8504 TIP3 OH2 OT -0.834 15.9994 0 + 24528 WT1 8504 TIP3 H1 HT 0.417 1.008 0 + 24529 WT1 8504 TIP3 H2 HT 0.417 1.008 0 + 24530 WT1 8505 TIP3 OH2 OT -0.834 15.9994 0 + 24531 WT1 8505 TIP3 H1 HT 0.417 1.008 0 + 24532 WT1 8505 TIP3 H2 HT 0.417 1.008 0 + 24533 WT1 8507 TIP3 OH2 OT -0.834 15.9994 0 + 24534 WT1 8507 TIP3 H1 HT 0.417 1.008 0 + 24535 WT1 8507 TIP3 H2 HT 0.417 1.008 0 + 24536 WT1 8508 TIP3 OH2 OT -0.834 15.9994 0 + 24537 WT1 8508 TIP3 H1 HT 0.417 1.008 0 + 24538 WT1 8508 TIP3 H2 HT 0.417 1.008 0 + 24539 WT1 8509 TIP3 OH2 OT -0.834 15.9994 0 + 24540 WT1 8509 TIP3 H1 HT 0.417 1.008 0 + 24541 WT1 8509 TIP3 H2 HT 0.417 1.008 0 + 24542 WT1 8510 TIP3 OH2 OT -0.834 15.9994 0 + 24543 WT1 8510 TIP3 H1 HT 0.417 1.008 0 + 24544 WT1 8510 TIP3 H2 HT 0.417 1.008 0 + 24545 WT1 8511 TIP3 OH2 OT -0.834 15.9994 0 + 24546 WT1 8511 TIP3 H1 HT 0.417 1.008 0 + 24547 WT1 8511 TIP3 H2 HT 0.417 1.008 0 + 24548 WT1 8512 TIP3 OH2 OT -0.834 15.9994 0 + 24549 WT1 8512 TIP3 H1 HT 0.417 1.008 0 + 24550 WT1 8512 TIP3 H2 HT 0.417 1.008 0 + 24551 WT1 8513 TIP3 OH2 OT -0.834 15.9994 0 + 24552 WT1 8513 TIP3 H1 HT 0.417 1.008 0 + 24553 WT1 8513 TIP3 H2 HT 0.417 1.008 0 + 24554 WT1 8514 TIP3 OH2 OT -0.834 15.9994 0 + 24555 WT1 8514 TIP3 H1 HT 0.417 1.008 0 + 24556 WT1 8514 TIP3 H2 HT 0.417 1.008 0 + 24557 WT1 8515 TIP3 OH2 OT -0.834 15.9994 0 + 24558 WT1 8515 TIP3 H1 HT 0.417 1.008 0 + 24559 WT1 8515 TIP3 H2 HT 0.417 1.008 0 + 24560 WT1 8516 TIP3 OH2 OT -0.834 15.9994 0 + 24561 WT1 8516 TIP3 H1 HT 0.417 1.008 0 + 24562 WT1 8516 TIP3 H2 HT 0.417 1.008 0 + 24563 WT1 8517 TIP3 OH2 OT -0.834 15.9994 0 + 24564 WT1 8517 TIP3 H1 HT 0.417 1.008 0 + 24565 WT1 8517 TIP3 H2 HT 0.417 1.008 0 + 24566 WT1 8518 TIP3 OH2 OT -0.834 15.9994 0 + 24567 WT1 8518 TIP3 H1 HT 0.417 1.008 0 + 24568 WT1 8518 TIP3 H2 HT 0.417 1.008 0 + 24569 WT1 8519 TIP3 OH2 OT -0.834 15.9994 0 + 24570 WT1 8519 TIP3 H1 HT 0.417 1.008 0 + 24571 WT1 8519 TIP3 H2 HT 0.417 1.008 0 + 24572 WT1 8520 TIP3 OH2 OT -0.834 15.9994 0 + 24573 WT1 8520 TIP3 H1 HT 0.417 1.008 0 + 24574 WT1 8520 TIP3 H2 HT 0.417 1.008 0 + 24575 WT1 8521 TIP3 OH2 OT -0.834 15.9994 0 + 24576 WT1 8521 TIP3 H1 HT 0.417 1.008 0 + 24577 WT1 8521 TIP3 H2 HT 0.417 1.008 0 + 24578 WT1 8522 TIP3 OH2 OT -0.834 15.9994 0 + 24579 WT1 8522 TIP3 H1 HT 0.417 1.008 0 + 24580 WT1 8522 TIP3 H2 HT 0.417 1.008 0 + 24581 WT1 8523 TIP3 OH2 OT -0.834 15.9994 0 + 24582 WT1 8523 TIP3 H1 HT 0.417 1.008 0 + 24583 WT1 8523 TIP3 H2 HT 0.417 1.008 0 + 24584 WT1 8524 TIP3 OH2 OT -0.834 15.9994 0 + 24585 WT1 8524 TIP3 H1 HT 0.417 1.008 0 + 24586 WT1 8524 TIP3 H2 HT 0.417 1.008 0 + 24587 WT1 8525 TIP3 OH2 OT -0.834 15.9994 0 + 24588 WT1 8525 TIP3 H1 HT 0.417 1.008 0 + 24589 WT1 8525 TIP3 H2 HT 0.417 1.008 0 + 24590 WT1 8526 TIP3 OH2 OT -0.834 15.9994 0 + 24591 WT1 8526 TIP3 H1 HT 0.417 1.008 0 + 24592 WT1 8526 TIP3 H2 HT 0.417 1.008 0 + 24593 WT1 8527 TIP3 OH2 OT -0.834 15.9994 0 + 24594 WT1 8527 TIP3 H1 HT 0.417 1.008 0 + 24595 WT1 8527 TIP3 H2 HT 0.417 1.008 0 + 24596 WT1 8528 TIP3 OH2 OT -0.834 15.9994 0 + 24597 WT1 8528 TIP3 H1 HT 0.417 1.008 0 + 24598 WT1 8528 TIP3 H2 HT 0.417 1.008 0 + 24599 WT1 8529 TIP3 OH2 OT -0.834 15.9994 0 + 24600 WT1 8529 TIP3 H1 HT 0.417 1.008 0 + 24601 WT1 8529 TIP3 H2 HT 0.417 1.008 0 + 24602 WT1 8530 TIP3 OH2 OT -0.834 15.9994 0 + 24603 WT1 8530 TIP3 H1 HT 0.417 1.008 0 + 24604 WT1 8530 TIP3 H2 HT 0.417 1.008 0 + 24605 WT1 8531 TIP3 OH2 OT -0.834 15.9994 0 + 24606 WT1 8531 TIP3 H1 HT 0.417 1.008 0 + 24607 WT1 8531 TIP3 H2 HT 0.417 1.008 0 + 24608 WT1 8532 TIP3 OH2 OT -0.834 15.9994 0 + 24609 WT1 8532 TIP3 H1 HT 0.417 1.008 0 + 24610 WT1 8532 TIP3 H2 HT 0.417 1.008 0 + 24611 WT1 8533 TIP3 OH2 OT -0.834 15.9994 0 + 24612 WT1 8533 TIP3 H1 HT 0.417 1.008 0 + 24613 WT1 8533 TIP3 H2 HT 0.417 1.008 0 + 24614 WT1 8534 TIP3 OH2 OT -0.834 15.9994 0 + 24615 WT1 8534 TIP3 H1 HT 0.417 1.008 0 + 24616 WT1 8534 TIP3 H2 HT 0.417 1.008 0 + 24617 WT1 8535 TIP3 OH2 OT -0.834 15.9994 0 + 24618 WT1 8535 TIP3 H1 HT 0.417 1.008 0 + 24619 WT1 8535 TIP3 H2 HT 0.417 1.008 0 + 24620 WT1 8536 TIP3 OH2 OT -0.834 15.9994 0 + 24621 WT1 8536 TIP3 H1 HT 0.417 1.008 0 + 24622 WT1 8536 TIP3 H2 HT 0.417 1.008 0 + 24623 WT1 8539 TIP3 OH2 OT -0.834 15.9994 0 + 24624 WT1 8539 TIP3 H1 HT 0.417 1.008 0 + 24625 WT1 8539 TIP3 H2 HT 0.417 1.008 0 + 24626 WT1 8540 TIP3 OH2 OT -0.834 15.9994 0 + 24627 WT1 8540 TIP3 H1 HT 0.417 1.008 0 + 24628 WT1 8540 TIP3 H2 HT 0.417 1.008 0 + 24629 WT1 8541 TIP3 OH2 OT -0.834 15.9994 0 + 24630 WT1 8541 TIP3 H1 HT 0.417 1.008 0 + 24631 WT1 8541 TIP3 H2 HT 0.417 1.008 0 + 24632 WT1 8542 TIP3 OH2 OT -0.834 15.9994 0 + 24633 WT1 8542 TIP3 H1 HT 0.417 1.008 0 + 24634 WT1 8542 TIP3 H2 HT 0.417 1.008 0 + 24635 WT1 8543 TIP3 OH2 OT -0.834 15.9994 0 + 24636 WT1 8543 TIP3 H1 HT 0.417 1.008 0 + 24637 WT1 8543 TIP3 H2 HT 0.417 1.008 0 + 24638 WT1 8544 TIP3 OH2 OT -0.834 15.9994 0 + 24639 WT1 8544 TIP3 H1 HT 0.417 1.008 0 + 24640 WT1 8544 TIP3 H2 HT 0.417 1.008 0 + 24641 WT1 8545 TIP3 OH2 OT -0.834 15.9994 0 + 24642 WT1 8545 TIP3 H1 HT 0.417 1.008 0 + 24643 WT1 8545 TIP3 H2 HT 0.417 1.008 0 + 24644 WT1 8546 TIP3 OH2 OT -0.834 15.9994 0 + 24645 WT1 8546 TIP3 H1 HT 0.417 1.008 0 + 24646 WT1 8546 TIP3 H2 HT 0.417 1.008 0 + 24647 WT1 8547 TIP3 OH2 OT -0.834 15.9994 0 + 24648 WT1 8547 TIP3 H1 HT 0.417 1.008 0 + 24649 WT1 8547 TIP3 H2 HT 0.417 1.008 0 + 24650 WT1 8548 TIP3 OH2 OT -0.834 15.9994 0 + 24651 WT1 8548 TIP3 H1 HT 0.417 1.008 0 + 24652 WT1 8548 TIP3 H2 HT 0.417 1.008 0 + 24653 WT1 8549 TIP3 OH2 OT -0.834 15.9994 0 + 24654 WT1 8549 TIP3 H1 HT 0.417 1.008 0 + 24655 WT1 8549 TIP3 H2 HT 0.417 1.008 0 + 24656 WT1 8550 TIP3 OH2 OT -0.834 15.9994 0 + 24657 WT1 8550 TIP3 H1 HT 0.417 1.008 0 + 24658 WT1 8550 TIP3 H2 HT 0.417 1.008 0 + 24659 WT1 8551 TIP3 OH2 OT -0.834 15.9994 0 + 24660 WT1 8551 TIP3 H1 HT 0.417 1.008 0 + 24661 WT1 8551 TIP3 H2 HT 0.417 1.008 0 + 24662 WT1 8552 TIP3 OH2 OT -0.834 15.9994 0 + 24663 WT1 8552 TIP3 H1 HT 0.417 1.008 0 + 24664 WT1 8552 TIP3 H2 HT 0.417 1.008 0 + 24665 WT1 8553 TIP3 OH2 OT -0.834 15.9994 0 + 24666 WT1 8553 TIP3 H1 HT 0.417 1.008 0 + 24667 WT1 8553 TIP3 H2 HT 0.417 1.008 0 + 24668 WT1 8554 TIP3 OH2 OT -0.834 15.9994 0 + 24669 WT1 8554 TIP3 H1 HT 0.417 1.008 0 + 24670 WT1 8554 TIP3 H2 HT 0.417 1.008 0 + 24671 WT1 8555 TIP3 OH2 OT -0.834 15.9994 0 + 24672 WT1 8555 TIP3 H1 HT 0.417 1.008 0 + 24673 WT1 8555 TIP3 H2 HT 0.417 1.008 0 + 24674 WT1 8556 TIP3 OH2 OT -0.834 15.9994 0 + 24675 WT1 8556 TIP3 H1 HT 0.417 1.008 0 + 24676 WT1 8556 TIP3 H2 HT 0.417 1.008 0 + 24677 WT1 8557 TIP3 OH2 OT -0.834 15.9994 0 + 24678 WT1 8557 TIP3 H1 HT 0.417 1.008 0 + 24679 WT1 8557 TIP3 H2 HT 0.417 1.008 0 + 24680 WT1 8558 TIP3 OH2 OT -0.834 15.9994 0 + 24681 WT1 8558 TIP3 H1 HT 0.417 1.008 0 + 24682 WT1 8558 TIP3 H2 HT 0.417 1.008 0 + 24683 WT1 8559 TIP3 OH2 OT -0.834 15.9994 0 + 24684 WT1 8559 TIP3 H1 HT 0.417 1.008 0 + 24685 WT1 8559 TIP3 H2 HT 0.417 1.008 0 + 24686 WT1 8560 TIP3 OH2 OT -0.834 15.9994 0 + 24687 WT1 8560 TIP3 H1 HT 0.417 1.008 0 + 24688 WT1 8560 TIP3 H2 HT 0.417 1.008 0 + 24689 WT1 8561 TIP3 OH2 OT -0.834 15.9994 0 + 24690 WT1 8561 TIP3 H1 HT 0.417 1.008 0 + 24691 WT1 8561 TIP3 H2 HT 0.417 1.008 0 + 24692 WT1 8562 TIP3 OH2 OT -0.834 15.9994 0 + 24693 WT1 8562 TIP3 H1 HT 0.417 1.008 0 + 24694 WT1 8562 TIP3 H2 HT 0.417 1.008 0 + 24695 WT1 8563 TIP3 OH2 OT -0.834 15.9994 0 + 24696 WT1 8563 TIP3 H1 HT 0.417 1.008 0 + 24697 WT1 8563 TIP3 H2 HT 0.417 1.008 0 + 24698 WT1 8565 TIP3 OH2 OT -0.834 15.9994 0 + 24699 WT1 8565 TIP3 H1 HT 0.417 1.008 0 + 24700 WT1 8565 TIP3 H2 HT 0.417 1.008 0 + 24701 WT1 8566 TIP3 OH2 OT -0.834 15.9994 0 + 24702 WT1 8566 TIP3 H1 HT 0.417 1.008 0 + 24703 WT1 8566 TIP3 H2 HT 0.417 1.008 0 + 24704 WT1 8567 TIP3 OH2 OT -0.834 15.9994 0 + 24705 WT1 8567 TIP3 H1 HT 0.417 1.008 0 + 24706 WT1 8567 TIP3 H2 HT 0.417 1.008 0 + 24707 WT1 8569 TIP3 OH2 OT -0.834 15.9994 0 + 24708 WT1 8569 TIP3 H1 HT 0.417 1.008 0 + 24709 WT1 8569 TIP3 H2 HT 0.417 1.008 0 + 24710 WT1 8571 TIP3 OH2 OT -0.834 15.9994 0 + 24711 WT1 8571 TIP3 H1 HT 0.417 1.008 0 + 24712 WT1 8571 TIP3 H2 HT 0.417 1.008 0 + 24713 WT1 8572 TIP3 OH2 OT -0.834 15.9994 0 + 24714 WT1 8572 TIP3 H1 HT 0.417 1.008 0 + 24715 WT1 8572 TIP3 H2 HT 0.417 1.008 0 + 24716 WT1 8573 TIP3 OH2 OT -0.834 15.9994 0 + 24717 WT1 8573 TIP3 H1 HT 0.417 1.008 0 + 24718 WT1 8573 TIP3 H2 HT 0.417 1.008 0 + 24719 WT1 8574 TIP3 OH2 OT -0.834 15.9994 0 + 24720 WT1 8574 TIP3 H1 HT 0.417 1.008 0 + 24721 WT1 8574 TIP3 H2 HT 0.417 1.008 0 + 24722 WT1 8575 TIP3 OH2 OT -0.834 15.9994 0 + 24723 WT1 8575 TIP3 H1 HT 0.417 1.008 0 + 24724 WT1 8575 TIP3 H2 HT 0.417 1.008 0 + 24725 WT1 8576 TIP3 OH2 OT -0.834 15.9994 0 + 24726 WT1 8576 TIP3 H1 HT 0.417 1.008 0 + 24727 WT1 8576 TIP3 H2 HT 0.417 1.008 0 + 24728 WT1 8578 TIP3 OH2 OT -0.834 15.9994 0 + 24729 WT1 8578 TIP3 H1 HT 0.417 1.008 0 + 24730 WT1 8578 TIP3 H2 HT 0.417 1.008 0 + 24731 WT1 8579 TIP3 OH2 OT -0.834 15.9994 0 + 24732 WT1 8579 TIP3 H1 HT 0.417 1.008 0 + 24733 WT1 8579 TIP3 H2 HT 0.417 1.008 0 + 24734 WT1 8580 TIP3 OH2 OT -0.834 15.9994 0 + 24735 WT1 8580 TIP3 H1 HT 0.417 1.008 0 + 24736 WT1 8580 TIP3 H2 HT 0.417 1.008 0 + 24737 WT1 8581 TIP3 OH2 OT -0.834 15.9994 0 + 24738 WT1 8581 TIP3 H1 HT 0.417 1.008 0 + 24739 WT1 8581 TIP3 H2 HT 0.417 1.008 0 + 24740 WT1 8583 TIP3 OH2 OT -0.834 15.9994 0 + 24741 WT1 8583 TIP3 H1 HT 0.417 1.008 0 + 24742 WT1 8583 TIP3 H2 HT 0.417 1.008 0 + 24743 WT1 8584 TIP3 OH2 OT -0.834 15.9994 0 + 24744 WT1 8584 TIP3 H1 HT 0.417 1.008 0 + 24745 WT1 8584 TIP3 H2 HT 0.417 1.008 0 + 24746 WT1 8585 TIP3 OH2 OT -0.834 15.9994 0 + 24747 WT1 8585 TIP3 H1 HT 0.417 1.008 0 + 24748 WT1 8585 TIP3 H2 HT 0.417 1.008 0 + 24749 WT1 8586 TIP3 OH2 OT -0.834 15.9994 0 + 24750 WT1 8586 TIP3 H1 HT 0.417 1.008 0 + 24751 WT1 8586 TIP3 H2 HT 0.417 1.008 0 + 24752 WT1 8587 TIP3 OH2 OT -0.834 15.9994 0 + 24753 WT1 8587 TIP3 H1 HT 0.417 1.008 0 + 24754 WT1 8587 TIP3 H2 HT 0.417 1.008 0 + 24755 WT1 8588 TIP3 OH2 OT -0.834 15.9994 0 + 24756 WT1 8588 TIP3 H1 HT 0.417 1.008 0 + 24757 WT1 8588 TIP3 H2 HT 0.417 1.008 0 + 24758 WT1 8589 TIP3 OH2 OT -0.834 15.9994 0 + 24759 WT1 8589 TIP3 H1 HT 0.417 1.008 0 + 24760 WT1 8589 TIP3 H2 HT 0.417 1.008 0 + 24761 WT1 8591 TIP3 OH2 OT -0.834 15.9994 0 + 24762 WT1 8591 TIP3 H1 HT 0.417 1.008 0 + 24763 WT1 8591 TIP3 H2 HT 0.417 1.008 0 + 24764 WT1 8592 TIP3 OH2 OT -0.834 15.9994 0 + 24765 WT1 8592 TIP3 H1 HT 0.417 1.008 0 + 24766 WT1 8592 TIP3 H2 HT 0.417 1.008 0 + 24767 WT1 8593 TIP3 OH2 OT -0.834 15.9994 0 + 24768 WT1 8593 TIP3 H1 HT 0.417 1.008 0 + 24769 WT1 8593 TIP3 H2 HT 0.417 1.008 0 + 24770 WT1 8594 TIP3 OH2 OT -0.834 15.9994 0 + 24771 WT1 8594 TIP3 H1 HT 0.417 1.008 0 + 24772 WT1 8594 TIP3 H2 HT 0.417 1.008 0 + 24773 WT1 8595 TIP3 OH2 OT -0.834 15.9994 0 + 24774 WT1 8595 TIP3 H1 HT 0.417 1.008 0 + 24775 WT1 8595 TIP3 H2 HT 0.417 1.008 0 + 24776 WT1 8596 TIP3 OH2 OT -0.834 15.9994 0 + 24777 WT1 8596 TIP3 H1 HT 0.417 1.008 0 + 24778 WT1 8596 TIP3 H2 HT 0.417 1.008 0 + 24779 WT1 8597 TIP3 OH2 OT -0.834 15.9994 0 + 24780 WT1 8597 TIP3 H1 HT 0.417 1.008 0 + 24781 WT1 8597 TIP3 H2 HT 0.417 1.008 0 + 24782 WT1 8598 TIP3 OH2 OT -0.834 15.9994 0 + 24783 WT1 8598 TIP3 H1 HT 0.417 1.008 0 + 24784 WT1 8598 TIP3 H2 HT 0.417 1.008 0 + 24785 WT1 8600 TIP3 OH2 OT -0.834 15.9994 0 + 24786 WT1 8600 TIP3 H1 HT 0.417 1.008 0 + 24787 WT1 8600 TIP3 H2 HT 0.417 1.008 0 + 24788 WT1 8601 TIP3 OH2 OT -0.834 15.9994 0 + 24789 WT1 8601 TIP3 H1 HT 0.417 1.008 0 + 24790 WT1 8601 TIP3 H2 HT 0.417 1.008 0 + 24791 WT1 8602 TIP3 OH2 OT -0.834 15.9994 0 + 24792 WT1 8602 TIP3 H1 HT 0.417 1.008 0 + 24793 WT1 8602 TIP3 H2 HT 0.417 1.008 0 + 24794 WT1 8603 TIP3 OH2 OT -0.834 15.9994 0 + 24795 WT1 8603 TIP3 H1 HT 0.417 1.008 0 + 24796 WT1 8603 TIP3 H2 HT 0.417 1.008 0 + 24797 WT1 8604 TIP3 OH2 OT -0.834 15.9994 0 + 24798 WT1 8604 TIP3 H1 HT 0.417 1.008 0 + 24799 WT1 8604 TIP3 H2 HT 0.417 1.008 0 + 24800 WT1 8605 TIP3 OH2 OT -0.834 15.9994 0 + 24801 WT1 8605 TIP3 H1 HT 0.417 1.008 0 + 24802 WT1 8605 TIP3 H2 HT 0.417 1.008 0 + 24803 WT1 8606 TIP3 OH2 OT -0.834 15.9994 0 + 24804 WT1 8606 TIP3 H1 HT 0.417 1.008 0 + 24805 WT1 8606 TIP3 H2 HT 0.417 1.008 0 + 24806 WT1 8607 TIP3 OH2 OT -0.834 15.9994 0 + 24807 WT1 8607 TIP3 H1 HT 0.417 1.008 0 + 24808 WT1 8607 TIP3 H2 HT 0.417 1.008 0 + 24809 WT1 8608 TIP3 OH2 OT -0.834 15.9994 0 + 24810 WT1 8608 TIP3 H1 HT 0.417 1.008 0 + 24811 WT1 8608 TIP3 H2 HT 0.417 1.008 0 + 24812 WT1 8609 TIP3 OH2 OT -0.834 15.9994 0 + 24813 WT1 8609 TIP3 H1 HT 0.417 1.008 0 + 24814 WT1 8609 TIP3 H2 HT 0.417 1.008 0 + 24815 WT1 8610 TIP3 OH2 OT -0.834 15.9994 0 + 24816 WT1 8610 TIP3 H1 HT 0.417 1.008 0 + 24817 WT1 8610 TIP3 H2 HT 0.417 1.008 0 + 24818 WT1 8611 TIP3 OH2 OT -0.834 15.9994 0 + 24819 WT1 8611 TIP3 H1 HT 0.417 1.008 0 + 24820 WT1 8611 TIP3 H2 HT 0.417 1.008 0 + 24821 WT1 8612 TIP3 OH2 OT -0.834 15.9994 0 + 24822 WT1 8612 TIP3 H1 HT 0.417 1.008 0 + 24823 WT1 8612 TIP3 H2 HT 0.417 1.008 0 + 24824 WT1 8613 TIP3 OH2 OT -0.834 15.9994 0 + 24825 WT1 8613 TIP3 H1 HT 0.417 1.008 0 + 24826 WT1 8613 TIP3 H2 HT 0.417 1.008 0 + 24827 WT1 8614 TIP3 OH2 OT -0.834 15.9994 0 + 24828 WT1 8614 TIP3 H1 HT 0.417 1.008 0 + 24829 WT1 8614 TIP3 H2 HT 0.417 1.008 0 + 24830 WT1 8615 TIP3 OH2 OT -0.834 15.9994 0 + 24831 WT1 8615 TIP3 H1 HT 0.417 1.008 0 + 24832 WT1 8615 TIP3 H2 HT 0.417 1.008 0 + 24833 WT1 8616 TIP3 OH2 OT -0.834 15.9994 0 + 24834 WT1 8616 TIP3 H1 HT 0.417 1.008 0 + 24835 WT1 8616 TIP3 H2 HT 0.417 1.008 0 + 24836 WT1 8617 TIP3 OH2 OT -0.834 15.9994 0 + 24837 WT1 8617 TIP3 H1 HT 0.417 1.008 0 + 24838 WT1 8617 TIP3 H2 HT 0.417 1.008 0 + 24839 WT1 8618 TIP3 OH2 OT -0.834 15.9994 0 + 24840 WT1 8618 TIP3 H1 HT 0.417 1.008 0 + 24841 WT1 8618 TIP3 H2 HT 0.417 1.008 0 + 24842 WT1 8619 TIP3 OH2 OT -0.834 15.9994 0 + 24843 WT1 8619 TIP3 H1 HT 0.417 1.008 0 + 24844 WT1 8619 TIP3 H2 HT 0.417 1.008 0 + 24845 WT1 8620 TIP3 OH2 OT -0.834 15.9994 0 + 24846 WT1 8620 TIP3 H1 HT 0.417 1.008 0 + 24847 WT1 8620 TIP3 H2 HT 0.417 1.008 0 + 24848 WT1 8622 TIP3 OH2 OT -0.834 15.9994 0 + 24849 WT1 8622 TIP3 H1 HT 0.417 1.008 0 + 24850 WT1 8622 TIP3 H2 HT 0.417 1.008 0 + 24851 WT1 8623 TIP3 OH2 OT -0.834 15.9994 0 + 24852 WT1 8623 TIP3 H1 HT 0.417 1.008 0 + 24853 WT1 8623 TIP3 H2 HT 0.417 1.008 0 + 24854 WT1 8624 TIP3 OH2 OT -0.834 15.9994 0 + 24855 WT1 8624 TIP3 H1 HT 0.417 1.008 0 + 24856 WT1 8624 TIP3 H2 HT 0.417 1.008 0 + 24857 WT1 8625 TIP3 OH2 OT -0.834 15.9994 0 + 24858 WT1 8625 TIP3 H1 HT 0.417 1.008 0 + 24859 WT1 8625 TIP3 H2 HT 0.417 1.008 0 + 24860 WT1 8627 TIP3 OH2 OT -0.834 15.9994 0 + 24861 WT1 8627 TIP3 H1 HT 0.417 1.008 0 + 24862 WT1 8627 TIP3 H2 HT 0.417 1.008 0 + 24863 WT1 8628 TIP3 OH2 OT -0.834 15.9994 0 + 24864 WT1 8628 TIP3 H1 HT 0.417 1.008 0 + 24865 WT1 8628 TIP3 H2 HT 0.417 1.008 0 + 24866 WT1 8629 TIP3 OH2 OT -0.834 15.9994 0 + 24867 WT1 8629 TIP3 H1 HT 0.417 1.008 0 + 24868 WT1 8629 TIP3 H2 HT 0.417 1.008 0 + 24869 WT1 8630 TIP3 OH2 OT -0.834 15.9994 0 + 24870 WT1 8630 TIP3 H1 HT 0.417 1.008 0 + 24871 WT1 8630 TIP3 H2 HT 0.417 1.008 0 + 24872 WT1 8631 TIP3 OH2 OT -0.834 15.9994 0 + 24873 WT1 8631 TIP3 H1 HT 0.417 1.008 0 + 24874 WT1 8631 TIP3 H2 HT 0.417 1.008 0 + 24875 WT1 8633 TIP3 OH2 OT -0.834 15.9994 0 + 24876 WT1 8633 TIP3 H1 HT 0.417 1.008 0 + 24877 WT1 8633 TIP3 H2 HT 0.417 1.008 0 + 24878 WT1 8634 TIP3 OH2 OT -0.834 15.9994 0 + 24879 WT1 8634 TIP3 H1 HT 0.417 1.008 0 + 24880 WT1 8634 TIP3 H2 HT 0.417 1.008 0 + 24881 WT1 8635 TIP3 OH2 OT -0.834 15.9994 0 + 24882 WT1 8635 TIP3 H1 HT 0.417 1.008 0 + 24883 WT1 8635 TIP3 H2 HT 0.417 1.008 0 + 24884 WT1 8636 TIP3 OH2 OT -0.834 15.9994 0 + 24885 WT1 8636 TIP3 H1 HT 0.417 1.008 0 + 24886 WT1 8636 TIP3 H2 HT 0.417 1.008 0 + 24887 WT1 8637 TIP3 OH2 OT -0.834 15.9994 0 + 24888 WT1 8637 TIP3 H1 HT 0.417 1.008 0 + 24889 WT1 8637 TIP3 H2 HT 0.417 1.008 0 + 24890 WT1 8638 TIP3 OH2 OT -0.834 15.9994 0 + 24891 WT1 8638 TIP3 H1 HT 0.417 1.008 0 + 24892 WT1 8638 TIP3 H2 HT 0.417 1.008 0 + 24893 WT1 8639 TIP3 OH2 OT -0.834 15.9994 0 + 24894 WT1 8639 TIP3 H1 HT 0.417 1.008 0 + 24895 WT1 8639 TIP3 H2 HT 0.417 1.008 0 + 24896 WT1 8640 TIP3 OH2 OT -0.834 15.9994 0 + 24897 WT1 8640 TIP3 H1 HT 0.417 1.008 0 + 24898 WT1 8640 TIP3 H2 HT 0.417 1.008 0 + 24899 WT1 8641 TIP3 OH2 OT -0.834 15.9994 0 + 24900 WT1 8641 TIP3 H1 HT 0.417 1.008 0 + 24901 WT1 8641 TIP3 H2 HT 0.417 1.008 0 + 24902 WT1 8642 TIP3 OH2 OT -0.834 15.9994 0 + 24903 WT1 8642 TIP3 H1 HT 0.417 1.008 0 + 24904 WT1 8642 TIP3 H2 HT 0.417 1.008 0 + 24905 WT1 8643 TIP3 OH2 OT -0.834 15.9994 0 + 24906 WT1 8643 TIP3 H1 HT 0.417 1.008 0 + 24907 WT1 8643 TIP3 H2 HT 0.417 1.008 0 + 24908 WT1 8644 TIP3 OH2 OT -0.834 15.9994 0 + 24909 WT1 8644 TIP3 H1 HT 0.417 1.008 0 + 24910 WT1 8644 TIP3 H2 HT 0.417 1.008 0 + 24911 WT1 8645 TIP3 OH2 OT -0.834 15.9994 0 + 24912 WT1 8645 TIP3 H1 HT 0.417 1.008 0 + 24913 WT1 8645 TIP3 H2 HT 0.417 1.008 0 + 24914 WT1 8646 TIP3 OH2 OT -0.834 15.9994 0 + 24915 WT1 8646 TIP3 H1 HT 0.417 1.008 0 + 24916 WT1 8646 TIP3 H2 HT 0.417 1.008 0 + 24917 WT1 8647 TIP3 OH2 OT -0.834 15.9994 0 + 24918 WT1 8647 TIP3 H1 HT 0.417 1.008 0 + 24919 WT1 8647 TIP3 H2 HT 0.417 1.008 0 + 24920 WT1 8648 TIP3 OH2 OT -0.834 15.9994 0 + 24921 WT1 8648 TIP3 H1 HT 0.417 1.008 0 + 24922 WT1 8648 TIP3 H2 HT 0.417 1.008 0 + 24923 WT1 8649 TIP3 OH2 OT -0.834 15.9994 0 + 24924 WT1 8649 TIP3 H1 HT 0.417 1.008 0 + 24925 WT1 8649 TIP3 H2 HT 0.417 1.008 0 + 24926 WT1 8650 TIP3 OH2 OT -0.834 15.9994 0 + 24927 WT1 8650 TIP3 H1 HT 0.417 1.008 0 + 24928 WT1 8650 TIP3 H2 HT 0.417 1.008 0 + 24929 WT1 8651 TIP3 OH2 OT -0.834 15.9994 0 + 24930 WT1 8651 TIP3 H1 HT 0.417 1.008 0 + 24931 WT1 8651 TIP3 H2 HT 0.417 1.008 0 + 24932 WT1 8652 TIP3 OH2 OT -0.834 15.9994 0 + 24933 WT1 8652 TIP3 H1 HT 0.417 1.008 0 + 24934 WT1 8652 TIP3 H2 HT 0.417 1.008 0 + 24935 WT1 8653 TIP3 OH2 OT -0.834 15.9994 0 + 24936 WT1 8653 TIP3 H1 HT 0.417 1.008 0 + 24937 WT1 8653 TIP3 H2 HT 0.417 1.008 0 + 24938 WT1 8654 TIP3 OH2 OT -0.834 15.9994 0 + 24939 WT1 8654 TIP3 H1 HT 0.417 1.008 0 + 24940 WT1 8654 TIP3 H2 HT 0.417 1.008 0 + 24941 WT1 8655 TIP3 OH2 OT -0.834 15.9994 0 + 24942 WT1 8655 TIP3 H1 HT 0.417 1.008 0 + 24943 WT1 8655 TIP3 H2 HT 0.417 1.008 0 + 24944 WT1 8656 TIP3 OH2 OT -0.834 15.9994 0 + 24945 WT1 8656 TIP3 H1 HT 0.417 1.008 0 + 24946 WT1 8656 TIP3 H2 HT 0.417 1.008 0 + 24947 WT1 8657 TIP3 OH2 OT -0.834 15.9994 0 + 24948 WT1 8657 TIP3 H1 HT 0.417 1.008 0 + 24949 WT1 8657 TIP3 H2 HT 0.417 1.008 0 + 24950 WT1 8658 TIP3 OH2 OT -0.834 15.9994 0 + 24951 WT1 8658 TIP3 H1 HT 0.417 1.008 0 + 24952 WT1 8658 TIP3 H2 HT 0.417 1.008 0 + 24953 WT1 8659 TIP3 OH2 OT -0.834 15.9994 0 + 24954 WT1 8659 TIP3 H1 HT 0.417 1.008 0 + 24955 WT1 8659 TIP3 H2 HT 0.417 1.008 0 + 24956 WT1 8660 TIP3 OH2 OT -0.834 15.9994 0 + 24957 WT1 8660 TIP3 H1 HT 0.417 1.008 0 + 24958 WT1 8660 TIP3 H2 HT 0.417 1.008 0 + 24959 WT1 8662 TIP3 OH2 OT -0.834 15.9994 0 + 24960 WT1 8662 TIP3 H1 HT 0.417 1.008 0 + 24961 WT1 8662 TIP3 H2 HT 0.417 1.008 0 + 24962 WT1 8663 TIP3 OH2 OT -0.834 15.9994 0 + 24963 WT1 8663 TIP3 H1 HT 0.417 1.008 0 + 24964 WT1 8663 TIP3 H2 HT 0.417 1.008 0 + 24965 WT1 8665 TIP3 OH2 OT -0.834 15.9994 0 + 24966 WT1 8665 TIP3 H1 HT 0.417 1.008 0 + 24967 WT1 8665 TIP3 H2 HT 0.417 1.008 0 + 24968 WT1 8666 TIP3 OH2 OT -0.834 15.9994 0 + 24969 WT1 8666 TIP3 H1 HT 0.417 1.008 0 + 24970 WT1 8666 TIP3 H2 HT 0.417 1.008 0 + 24971 WT1 8667 TIP3 OH2 OT -0.834 15.9994 0 + 24972 WT1 8667 TIP3 H1 HT 0.417 1.008 0 + 24973 WT1 8667 TIP3 H2 HT 0.417 1.008 0 + 24974 WT1 8668 TIP3 OH2 OT -0.834 15.9994 0 + 24975 WT1 8668 TIP3 H1 HT 0.417 1.008 0 + 24976 WT1 8668 TIP3 H2 HT 0.417 1.008 0 + 24977 WT1 8669 TIP3 OH2 OT -0.834 15.9994 0 + 24978 WT1 8669 TIP3 H1 HT 0.417 1.008 0 + 24979 WT1 8669 TIP3 H2 HT 0.417 1.008 0 + 24980 WT1 8670 TIP3 OH2 OT -0.834 15.9994 0 + 24981 WT1 8670 TIP3 H1 HT 0.417 1.008 0 + 24982 WT1 8670 TIP3 H2 HT 0.417 1.008 0 + 24983 WT1 8671 TIP3 OH2 OT -0.834 15.9994 0 + 24984 WT1 8671 TIP3 H1 HT 0.417 1.008 0 + 24985 WT1 8671 TIP3 H2 HT 0.417 1.008 0 + 24986 WT1 8672 TIP3 OH2 OT -0.834 15.9994 0 + 24987 WT1 8672 TIP3 H1 HT 0.417 1.008 0 + 24988 WT1 8672 TIP3 H2 HT 0.417 1.008 0 + 24989 WT1 8673 TIP3 OH2 OT -0.834 15.9994 0 + 24990 WT1 8673 TIP3 H1 HT 0.417 1.008 0 + 24991 WT1 8673 TIP3 H2 HT 0.417 1.008 0 + 24992 WT1 8674 TIP3 OH2 OT -0.834 15.9994 0 + 24993 WT1 8674 TIP3 H1 HT 0.417 1.008 0 + 24994 WT1 8674 TIP3 H2 HT 0.417 1.008 0 + 24995 WT1 8675 TIP3 OH2 OT -0.834 15.9994 0 + 24996 WT1 8675 TIP3 H1 HT 0.417 1.008 0 + 24997 WT1 8675 TIP3 H2 HT 0.417 1.008 0 + 24998 WT1 8676 TIP3 OH2 OT -0.834 15.9994 0 + 24999 WT1 8676 TIP3 H1 HT 0.417 1.008 0 + 25000 WT1 8676 TIP3 H2 HT 0.417 1.008 0 + 25001 WT1 8677 TIP3 OH2 OT -0.834 15.9994 0 + 25002 WT1 8677 TIP3 H1 HT 0.417 1.008 0 + 25003 WT1 8677 TIP3 H2 HT 0.417 1.008 0 + 25004 WT1 8678 TIP3 OH2 OT -0.834 15.9994 0 + 25005 WT1 8678 TIP3 H1 HT 0.417 1.008 0 + 25006 WT1 8678 TIP3 H2 HT 0.417 1.008 0 + 25007 WT1 8679 TIP3 OH2 OT -0.834 15.9994 0 + 25008 WT1 8679 TIP3 H1 HT 0.417 1.008 0 + 25009 WT1 8679 TIP3 H2 HT 0.417 1.008 0 + 25010 WT1 8680 TIP3 OH2 OT -0.834 15.9994 0 + 25011 WT1 8680 TIP3 H1 HT 0.417 1.008 0 + 25012 WT1 8680 TIP3 H2 HT 0.417 1.008 0 + 25013 WT1 8681 TIP3 OH2 OT -0.834 15.9994 0 + 25014 WT1 8681 TIP3 H1 HT 0.417 1.008 0 + 25015 WT1 8681 TIP3 H2 HT 0.417 1.008 0 + 25016 WT1 8682 TIP3 OH2 OT -0.834 15.9994 0 + 25017 WT1 8682 TIP3 H1 HT 0.417 1.008 0 + 25018 WT1 8682 TIP3 H2 HT 0.417 1.008 0 + 25019 WT1 8683 TIP3 OH2 OT -0.834 15.9994 0 + 25020 WT1 8683 TIP3 H1 HT 0.417 1.008 0 + 25021 WT1 8683 TIP3 H2 HT 0.417 1.008 0 + 25022 WT1 8684 TIP3 OH2 OT -0.834 15.9994 0 + 25023 WT1 8684 TIP3 H1 HT 0.417 1.008 0 + 25024 WT1 8684 TIP3 H2 HT 0.417 1.008 0 + 25025 WT1 8685 TIP3 OH2 OT -0.834 15.9994 0 + 25026 WT1 8685 TIP3 H1 HT 0.417 1.008 0 + 25027 WT1 8685 TIP3 H2 HT 0.417 1.008 0 + 25028 WT1 8686 TIP3 OH2 OT -0.834 15.9994 0 + 25029 WT1 8686 TIP3 H1 HT 0.417 1.008 0 + 25030 WT1 8686 TIP3 H2 HT 0.417 1.008 0 + 25031 WT1 8687 TIP3 OH2 OT -0.834 15.9994 0 + 25032 WT1 8687 TIP3 H1 HT 0.417 1.008 0 + 25033 WT1 8687 TIP3 H2 HT 0.417 1.008 0 + 25034 WT1 8688 TIP3 OH2 OT -0.834 15.9994 0 + 25035 WT1 8688 TIP3 H1 HT 0.417 1.008 0 + 25036 WT1 8688 TIP3 H2 HT 0.417 1.008 0 + 25037 WT1 8689 TIP3 OH2 OT -0.834 15.9994 0 + 25038 WT1 8689 TIP3 H1 HT 0.417 1.008 0 + 25039 WT1 8689 TIP3 H2 HT 0.417 1.008 0 + 25040 WT1 8690 TIP3 OH2 OT -0.834 15.9994 0 + 25041 WT1 8690 TIP3 H1 HT 0.417 1.008 0 + 25042 WT1 8690 TIP3 H2 HT 0.417 1.008 0 + 25043 WT1 8691 TIP3 OH2 OT -0.834 15.9994 0 + 25044 WT1 8691 TIP3 H1 HT 0.417 1.008 0 + 25045 WT1 8691 TIP3 H2 HT 0.417 1.008 0 + 25046 WT1 8692 TIP3 OH2 OT -0.834 15.9994 0 + 25047 WT1 8692 TIP3 H1 HT 0.417 1.008 0 + 25048 WT1 8692 TIP3 H2 HT 0.417 1.008 0 + 25049 WT1 8693 TIP3 OH2 OT -0.834 15.9994 0 + 25050 WT1 8693 TIP3 H1 HT 0.417 1.008 0 + 25051 WT1 8693 TIP3 H2 HT 0.417 1.008 0 + 25052 WT1 8694 TIP3 OH2 OT -0.834 15.9994 0 + 25053 WT1 8694 TIP3 H1 HT 0.417 1.008 0 + 25054 WT1 8694 TIP3 H2 HT 0.417 1.008 0 + 25055 WT1 8695 TIP3 OH2 OT -0.834 15.9994 0 + 25056 WT1 8695 TIP3 H1 HT 0.417 1.008 0 + 25057 WT1 8695 TIP3 H2 HT 0.417 1.008 0 + 25058 WT1 8696 TIP3 OH2 OT -0.834 15.9994 0 + 25059 WT1 8696 TIP3 H1 HT 0.417 1.008 0 + 25060 WT1 8696 TIP3 H2 HT 0.417 1.008 0 + 25061 WT1 8697 TIP3 OH2 OT -0.834 15.9994 0 + 25062 WT1 8697 TIP3 H1 HT 0.417 1.008 0 + 25063 WT1 8697 TIP3 H2 HT 0.417 1.008 0 + 25064 WT1 8698 TIP3 OH2 OT -0.834 15.9994 0 + 25065 WT1 8698 TIP3 H1 HT 0.417 1.008 0 + 25066 WT1 8698 TIP3 H2 HT 0.417 1.008 0 + 25067 WT1 8699 TIP3 OH2 OT -0.834 15.9994 0 + 25068 WT1 8699 TIP3 H1 HT 0.417 1.008 0 + 25069 WT1 8699 TIP3 H2 HT 0.417 1.008 0 + 25070 WT1 8700 TIP3 OH2 OT -0.834 15.9994 0 + 25071 WT1 8700 TIP3 H1 HT 0.417 1.008 0 + 25072 WT1 8700 TIP3 H2 HT 0.417 1.008 0 + 25073 WT1 8702 TIP3 OH2 OT -0.834 15.9994 0 + 25074 WT1 8702 TIP3 H1 HT 0.417 1.008 0 + 25075 WT1 8702 TIP3 H2 HT 0.417 1.008 0 + 25076 WT1 8703 TIP3 OH2 OT -0.834 15.9994 0 + 25077 WT1 8703 TIP3 H1 HT 0.417 1.008 0 + 25078 WT1 8703 TIP3 H2 HT 0.417 1.008 0 + 25079 WT1 8704 TIP3 OH2 OT -0.834 15.9994 0 + 25080 WT1 8704 TIP3 H1 HT 0.417 1.008 0 + 25081 WT1 8704 TIP3 H2 HT 0.417 1.008 0 + 25082 WT1 8705 TIP3 OH2 OT -0.834 15.9994 0 + 25083 WT1 8705 TIP3 H1 HT 0.417 1.008 0 + 25084 WT1 8705 TIP3 H2 HT 0.417 1.008 0 + 25085 WT1 8706 TIP3 OH2 OT -0.834 15.9994 0 + 25086 WT1 8706 TIP3 H1 HT 0.417 1.008 0 + 25087 WT1 8706 TIP3 H2 HT 0.417 1.008 0 + 25088 WT1 8707 TIP3 OH2 OT -0.834 15.9994 0 + 25089 WT1 8707 TIP3 H1 HT 0.417 1.008 0 + 25090 WT1 8707 TIP3 H2 HT 0.417 1.008 0 + 25091 WT1 8708 TIP3 OH2 OT -0.834 15.9994 0 + 25092 WT1 8708 TIP3 H1 HT 0.417 1.008 0 + 25093 WT1 8708 TIP3 H2 HT 0.417 1.008 0 + 25094 WT1 8709 TIP3 OH2 OT -0.834 15.9994 0 + 25095 WT1 8709 TIP3 H1 HT 0.417 1.008 0 + 25096 WT1 8709 TIP3 H2 HT 0.417 1.008 0 + 25097 WT1 8710 TIP3 OH2 OT -0.834 15.9994 0 + 25098 WT1 8710 TIP3 H1 HT 0.417 1.008 0 + 25099 WT1 8710 TIP3 H2 HT 0.417 1.008 0 + 25100 WT1 8711 TIP3 OH2 OT -0.834 15.9994 0 + 25101 WT1 8711 TIP3 H1 HT 0.417 1.008 0 + 25102 WT1 8711 TIP3 H2 HT 0.417 1.008 0 + 25103 WT1 8712 TIP3 OH2 OT -0.834 15.9994 0 + 25104 WT1 8712 TIP3 H1 HT 0.417 1.008 0 + 25105 WT1 8712 TIP3 H2 HT 0.417 1.008 0 + 25106 WT1 8713 TIP3 OH2 OT -0.834 15.9994 0 + 25107 WT1 8713 TIP3 H1 HT 0.417 1.008 0 + 25108 WT1 8713 TIP3 H2 HT 0.417 1.008 0 + 25109 WT1 8714 TIP3 OH2 OT -0.834 15.9994 0 + 25110 WT1 8714 TIP3 H1 HT 0.417 1.008 0 + 25111 WT1 8714 TIP3 H2 HT 0.417 1.008 0 + 25112 WT1 8715 TIP3 OH2 OT -0.834 15.9994 0 + 25113 WT1 8715 TIP3 H1 HT 0.417 1.008 0 + 25114 WT1 8715 TIP3 H2 HT 0.417 1.008 0 + 25115 WT1 8716 TIP3 OH2 OT -0.834 15.9994 0 + 25116 WT1 8716 TIP3 H1 HT 0.417 1.008 0 + 25117 WT1 8716 TIP3 H2 HT 0.417 1.008 0 + 25118 WT1 8717 TIP3 OH2 OT -0.834 15.9994 0 + 25119 WT1 8717 TIP3 H1 HT 0.417 1.008 0 + 25120 WT1 8717 TIP3 H2 HT 0.417 1.008 0 + 25121 WT1 8718 TIP3 OH2 OT -0.834 15.9994 0 + 25122 WT1 8718 TIP3 H1 HT 0.417 1.008 0 + 25123 WT1 8718 TIP3 H2 HT 0.417 1.008 0 + 25124 WT1 8719 TIP3 OH2 OT -0.834 15.9994 0 + 25125 WT1 8719 TIP3 H1 HT 0.417 1.008 0 + 25126 WT1 8719 TIP3 H2 HT 0.417 1.008 0 + 25127 WT1 8720 TIP3 OH2 OT -0.834 15.9994 0 + 25128 WT1 8720 TIP3 H1 HT 0.417 1.008 0 + 25129 WT1 8720 TIP3 H2 HT 0.417 1.008 0 + 25130 WT1 8721 TIP3 OH2 OT -0.834 15.9994 0 + 25131 WT1 8721 TIP3 H1 HT 0.417 1.008 0 + 25132 WT1 8721 TIP3 H2 HT 0.417 1.008 0 + 25133 WT1 8722 TIP3 OH2 OT -0.834 15.9994 0 + 25134 WT1 8722 TIP3 H1 HT 0.417 1.008 0 + 25135 WT1 8722 TIP3 H2 HT 0.417 1.008 0 + 25136 WT1 8723 TIP3 OH2 OT -0.834 15.9994 0 + 25137 WT1 8723 TIP3 H1 HT 0.417 1.008 0 + 25138 WT1 8723 TIP3 H2 HT 0.417 1.008 0 + 25139 WT1 8724 TIP3 OH2 OT -0.834 15.9994 0 + 25140 WT1 8724 TIP3 H1 HT 0.417 1.008 0 + 25141 WT1 8724 TIP3 H2 HT 0.417 1.008 0 + 25142 WT1 8725 TIP3 OH2 OT -0.834 15.9994 0 + 25143 WT1 8725 TIP3 H1 HT 0.417 1.008 0 + 25144 WT1 8725 TIP3 H2 HT 0.417 1.008 0 + 25145 WT1 8726 TIP3 OH2 OT -0.834 15.9994 0 + 25146 WT1 8726 TIP3 H1 HT 0.417 1.008 0 + 25147 WT1 8726 TIP3 H2 HT 0.417 1.008 0 + 25148 WT1 8727 TIP3 OH2 OT -0.834 15.9994 0 + 25149 WT1 8727 TIP3 H1 HT 0.417 1.008 0 + 25150 WT1 8727 TIP3 H2 HT 0.417 1.008 0 + 25151 WT1 8728 TIP3 OH2 OT -0.834 15.9994 0 + 25152 WT1 8728 TIP3 H1 HT 0.417 1.008 0 + 25153 WT1 8728 TIP3 H2 HT 0.417 1.008 0 + 25154 WT1 8729 TIP3 OH2 OT -0.834 15.9994 0 + 25155 WT1 8729 TIP3 H1 HT 0.417 1.008 0 + 25156 WT1 8729 TIP3 H2 HT 0.417 1.008 0 + 25157 WT1 8730 TIP3 OH2 OT -0.834 15.9994 0 + 25158 WT1 8730 TIP3 H1 HT 0.417 1.008 0 + 25159 WT1 8730 TIP3 H2 HT 0.417 1.008 0 + 25160 WT1 8731 TIP3 OH2 OT -0.834 15.9994 0 + 25161 WT1 8731 TIP3 H1 HT 0.417 1.008 0 + 25162 WT1 8731 TIP3 H2 HT 0.417 1.008 0 + 25163 WT1 8732 TIP3 OH2 OT -0.834 15.9994 0 + 25164 WT1 8732 TIP3 H1 HT 0.417 1.008 0 + 25165 WT1 8732 TIP3 H2 HT 0.417 1.008 0 + 25166 WT1 8733 TIP3 OH2 OT -0.834 15.9994 0 + 25167 WT1 8733 TIP3 H1 HT 0.417 1.008 0 + 25168 WT1 8733 TIP3 H2 HT 0.417 1.008 0 + 25169 WT1 8734 TIP3 OH2 OT -0.834 15.9994 0 + 25170 WT1 8734 TIP3 H1 HT 0.417 1.008 0 + 25171 WT1 8734 TIP3 H2 HT 0.417 1.008 0 + 25172 WT1 8735 TIP3 OH2 OT -0.834 15.9994 0 + 25173 WT1 8735 TIP3 H1 HT 0.417 1.008 0 + 25174 WT1 8735 TIP3 H2 HT 0.417 1.008 0 + 25175 WT1 8736 TIP3 OH2 OT -0.834 15.9994 0 + 25176 WT1 8736 TIP3 H1 HT 0.417 1.008 0 + 25177 WT1 8736 TIP3 H2 HT 0.417 1.008 0 + 25178 WT1 8737 TIP3 OH2 OT -0.834 15.9994 0 + 25179 WT1 8737 TIP3 H1 HT 0.417 1.008 0 + 25180 WT1 8737 TIP3 H2 HT 0.417 1.008 0 + 25181 WT1 8738 TIP3 OH2 OT -0.834 15.9994 0 + 25182 WT1 8738 TIP3 H1 HT 0.417 1.008 0 + 25183 WT1 8738 TIP3 H2 HT 0.417 1.008 0 + 25184 WT1 8739 TIP3 OH2 OT -0.834 15.9994 0 + 25185 WT1 8739 TIP3 H1 HT 0.417 1.008 0 + 25186 WT1 8739 TIP3 H2 HT 0.417 1.008 0 + 25187 WT1 8740 TIP3 OH2 OT -0.834 15.9994 0 + 25188 WT1 8740 TIP3 H1 HT 0.417 1.008 0 + 25189 WT1 8740 TIP3 H2 HT 0.417 1.008 0 + 25190 WT1 8741 TIP3 OH2 OT -0.834 15.9994 0 + 25191 WT1 8741 TIP3 H1 HT 0.417 1.008 0 + 25192 WT1 8741 TIP3 H2 HT 0.417 1.008 0 + 25193 WT1 8742 TIP3 OH2 OT -0.834 15.9994 0 + 25194 WT1 8742 TIP3 H1 HT 0.417 1.008 0 + 25195 WT1 8742 TIP3 H2 HT 0.417 1.008 0 + 25196 WT1 8743 TIP3 OH2 OT -0.834 15.9994 0 + 25197 WT1 8743 TIP3 H1 HT 0.417 1.008 0 + 25198 WT1 8743 TIP3 H2 HT 0.417 1.008 0 + 25199 WT1 8744 TIP3 OH2 OT -0.834 15.9994 0 + 25200 WT1 8744 TIP3 H1 HT 0.417 1.008 0 + 25201 WT1 8744 TIP3 H2 HT 0.417 1.008 0 + 25202 WT1 8745 TIP3 OH2 OT -0.834 15.9994 0 + 25203 WT1 8745 TIP3 H1 HT 0.417 1.008 0 + 25204 WT1 8745 TIP3 H2 HT 0.417 1.008 0 + 25205 WT1 8746 TIP3 OH2 OT -0.834 15.9994 0 + 25206 WT1 8746 TIP3 H1 HT 0.417 1.008 0 + 25207 WT1 8746 TIP3 H2 HT 0.417 1.008 0 + 25208 WT1 8747 TIP3 OH2 OT -0.834 15.9994 0 + 25209 WT1 8747 TIP3 H1 HT 0.417 1.008 0 + 25210 WT1 8747 TIP3 H2 HT 0.417 1.008 0 + 25211 WT1 8748 TIP3 OH2 OT -0.834 15.9994 0 + 25212 WT1 8748 TIP3 H1 HT 0.417 1.008 0 + 25213 WT1 8748 TIP3 H2 HT 0.417 1.008 0 + 25214 WT1 8749 TIP3 OH2 OT -0.834 15.9994 0 + 25215 WT1 8749 TIP3 H1 HT 0.417 1.008 0 + 25216 WT1 8749 TIP3 H2 HT 0.417 1.008 0 + 25217 WT1 8750 TIP3 OH2 OT -0.834 15.9994 0 + 25218 WT1 8750 TIP3 H1 HT 0.417 1.008 0 + 25219 WT1 8750 TIP3 H2 HT 0.417 1.008 0 + 25220 WT1 8751 TIP3 OH2 OT -0.834 15.9994 0 + 25221 WT1 8751 TIP3 H1 HT 0.417 1.008 0 + 25222 WT1 8751 TIP3 H2 HT 0.417 1.008 0 + 25223 WT1 8752 TIP3 OH2 OT -0.834 15.9994 0 + 25224 WT1 8752 TIP3 H1 HT 0.417 1.008 0 + 25225 WT1 8752 TIP3 H2 HT 0.417 1.008 0 + 25226 WT1 8753 TIP3 OH2 OT -0.834 15.9994 0 + 25227 WT1 8753 TIP3 H1 HT 0.417 1.008 0 + 25228 WT1 8753 TIP3 H2 HT 0.417 1.008 0 + 25229 WT1 8754 TIP3 OH2 OT -0.834 15.9994 0 + 25230 WT1 8754 TIP3 H1 HT 0.417 1.008 0 + 25231 WT1 8754 TIP3 H2 HT 0.417 1.008 0 + 25232 WT1 8755 TIP3 OH2 OT -0.834 15.9994 0 + 25233 WT1 8755 TIP3 H1 HT 0.417 1.008 0 + 25234 WT1 8755 TIP3 H2 HT 0.417 1.008 0 + 25235 WT1 8756 TIP3 OH2 OT -0.834 15.9994 0 + 25236 WT1 8756 TIP3 H1 HT 0.417 1.008 0 + 25237 WT1 8756 TIP3 H2 HT 0.417 1.008 0 + 25238 WT1 8757 TIP3 OH2 OT -0.834 15.9994 0 + 25239 WT1 8757 TIP3 H1 HT 0.417 1.008 0 + 25240 WT1 8757 TIP3 H2 HT 0.417 1.008 0 + 25241 WT1 8758 TIP3 OH2 OT -0.834 15.9994 0 + 25242 WT1 8758 TIP3 H1 HT 0.417 1.008 0 + 25243 WT1 8758 TIP3 H2 HT 0.417 1.008 0 + 25244 WT1 8759 TIP3 OH2 OT -0.834 15.9994 0 + 25245 WT1 8759 TIP3 H1 HT 0.417 1.008 0 + 25246 WT1 8759 TIP3 H2 HT 0.417 1.008 0 + 25247 WT1 8760 TIP3 OH2 OT -0.834 15.9994 0 + 25248 WT1 8760 TIP3 H1 HT 0.417 1.008 0 + 25249 WT1 8760 TIP3 H2 HT 0.417 1.008 0 + 25250 WT1 8761 TIP3 OH2 OT -0.834 15.9994 0 + 25251 WT1 8761 TIP3 H1 HT 0.417 1.008 0 + 25252 WT1 8761 TIP3 H2 HT 0.417 1.008 0 + 25253 WT1 8762 TIP3 OH2 OT -0.834 15.9994 0 + 25254 WT1 8762 TIP3 H1 HT 0.417 1.008 0 + 25255 WT1 8762 TIP3 H2 HT 0.417 1.008 0 + 25256 WT1 8763 TIP3 OH2 OT -0.834 15.9994 0 + 25257 WT1 8763 TIP3 H1 HT 0.417 1.008 0 + 25258 WT1 8763 TIP3 H2 HT 0.417 1.008 0 + 25259 WT1 8764 TIP3 OH2 OT -0.834 15.9994 0 + 25260 WT1 8764 TIP3 H1 HT 0.417 1.008 0 + 25261 WT1 8764 TIP3 H2 HT 0.417 1.008 0 + 25262 WT1 8765 TIP3 OH2 OT -0.834 15.9994 0 + 25263 WT1 8765 TIP3 H1 HT 0.417 1.008 0 + 25264 WT1 8765 TIP3 H2 HT 0.417 1.008 0 + 25265 WT1 8766 TIP3 OH2 OT -0.834 15.9994 0 + 25266 WT1 8766 TIP3 H1 HT 0.417 1.008 0 + 25267 WT1 8766 TIP3 H2 HT 0.417 1.008 0 + 25268 WT1 8767 TIP3 OH2 OT -0.834 15.9994 0 + 25269 WT1 8767 TIP3 H1 HT 0.417 1.008 0 + 25270 WT1 8767 TIP3 H2 HT 0.417 1.008 0 + 25271 WT1 8768 TIP3 OH2 OT -0.834 15.9994 0 + 25272 WT1 8768 TIP3 H1 HT 0.417 1.008 0 + 25273 WT1 8768 TIP3 H2 HT 0.417 1.008 0 + 25274 WT1 8769 TIP3 OH2 OT -0.834 15.9994 0 + 25275 WT1 8769 TIP3 H1 HT 0.417 1.008 0 + 25276 WT1 8769 TIP3 H2 HT 0.417 1.008 0 + 25277 WT1 8770 TIP3 OH2 OT -0.834 15.9994 0 + 25278 WT1 8770 TIP3 H1 HT 0.417 1.008 0 + 25279 WT1 8770 TIP3 H2 HT 0.417 1.008 0 + 25280 WT1 8771 TIP3 OH2 OT -0.834 15.9994 0 + 25281 WT1 8771 TIP3 H1 HT 0.417 1.008 0 + 25282 WT1 8771 TIP3 H2 HT 0.417 1.008 0 + 25283 WT1 8772 TIP3 OH2 OT -0.834 15.9994 0 + 25284 WT1 8772 TIP3 H1 HT 0.417 1.008 0 + 25285 WT1 8772 TIP3 H2 HT 0.417 1.008 0 + 25286 WT1 8773 TIP3 OH2 OT -0.834 15.9994 0 + 25287 WT1 8773 TIP3 H1 HT 0.417 1.008 0 + 25288 WT1 8773 TIP3 H2 HT 0.417 1.008 0 + 25289 WT1 8774 TIP3 OH2 OT -0.834 15.9994 0 + 25290 WT1 8774 TIP3 H1 HT 0.417 1.008 0 + 25291 WT1 8774 TIP3 H2 HT 0.417 1.008 0 + 25292 WT1 8775 TIP3 OH2 OT -0.834 15.9994 0 + 25293 WT1 8775 TIP3 H1 HT 0.417 1.008 0 + 25294 WT1 8775 TIP3 H2 HT 0.417 1.008 0 + 25295 WT1 8776 TIP3 OH2 OT -0.834 15.9994 0 + 25296 WT1 8776 TIP3 H1 HT 0.417 1.008 0 + 25297 WT1 8776 TIP3 H2 HT 0.417 1.008 0 + 25298 WT1 8777 TIP3 OH2 OT -0.834 15.9994 0 + 25299 WT1 8777 TIP3 H1 HT 0.417 1.008 0 + 25300 WT1 8777 TIP3 H2 HT 0.417 1.008 0 + 25301 WT1 8778 TIP3 OH2 OT -0.834 15.9994 0 + 25302 WT1 8778 TIP3 H1 HT 0.417 1.008 0 + 25303 WT1 8778 TIP3 H2 HT 0.417 1.008 0 + 25304 WT1 8779 TIP3 OH2 OT -0.834 15.9994 0 + 25305 WT1 8779 TIP3 H1 HT 0.417 1.008 0 + 25306 WT1 8779 TIP3 H2 HT 0.417 1.008 0 + 25307 WT1 8780 TIP3 OH2 OT -0.834 15.9994 0 + 25308 WT1 8780 TIP3 H1 HT 0.417 1.008 0 + 25309 WT1 8780 TIP3 H2 HT 0.417 1.008 0 + 25310 WT1 8781 TIP3 OH2 OT -0.834 15.9994 0 + 25311 WT1 8781 TIP3 H1 HT 0.417 1.008 0 + 25312 WT1 8781 TIP3 H2 HT 0.417 1.008 0 + 25313 WT1 8782 TIP3 OH2 OT -0.834 15.9994 0 + 25314 WT1 8782 TIP3 H1 HT 0.417 1.008 0 + 25315 WT1 8782 TIP3 H2 HT 0.417 1.008 0 + 25316 WT1 8783 TIP3 OH2 OT -0.834 15.9994 0 + 25317 WT1 8783 TIP3 H1 HT 0.417 1.008 0 + 25318 WT1 8783 TIP3 H2 HT 0.417 1.008 0 + 25319 WT1 8784 TIP3 OH2 OT -0.834 15.9994 0 + 25320 WT1 8784 TIP3 H1 HT 0.417 1.008 0 + 25321 WT1 8784 TIP3 H2 HT 0.417 1.008 0 + 25322 WT1 8785 TIP3 OH2 OT -0.834 15.9994 0 + 25323 WT1 8785 TIP3 H1 HT 0.417 1.008 0 + 25324 WT1 8785 TIP3 H2 HT 0.417 1.008 0 + 25325 WT1 8786 TIP3 OH2 OT -0.834 15.9994 0 + 25326 WT1 8786 TIP3 H1 HT 0.417 1.008 0 + 25327 WT1 8786 TIP3 H2 HT 0.417 1.008 0 + 25328 WT1 8787 TIP3 OH2 OT -0.834 15.9994 0 + 25329 WT1 8787 TIP3 H1 HT 0.417 1.008 0 + 25330 WT1 8787 TIP3 H2 HT 0.417 1.008 0 + 25331 WT1 8788 TIP3 OH2 OT -0.834 15.9994 0 + 25332 WT1 8788 TIP3 H1 HT 0.417 1.008 0 + 25333 WT1 8788 TIP3 H2 HT 0.417 1.008 0 + 25334 WT1 8789 TIP3 OH2 OT -0.834 15.9994 0 + 25335 WT1 8789 TIP3 H1 HT 0.417 1.008 0 + 25336 WT1 8789 TIP3 H2 HT 0.417 1.008 0 + 25337 WT1 8790 TIP3 OH2 OT -0.834 15.9994 0 + 25338 WT1 8790 TIP3 H1 HT 0.417 1.008 0 + 25339 WT1 8790 TIP3 H2 HT 0.417 1.008 0 + 25340 WT1 8791 TIP3 OH2 OT -0.834 15.9994 0 + 25341 WT1 8791 TIP3 H1 HT 0.417 1.008 0 + 25342 WT1 8791 TIP3 H2 HT 0.417 1.008 0 + 25343 WT1 8793 TIP3 OH2 OT -0.834 15.9994 0 + 25344 WT1 8793 TIP3 H1 HT 0.417 1.008 0 + 25345 WT1 8793 TIP3 H2 HT 0.417 1.008 0 + 25346 WT1 8794 TIP3 OH2 OT -0.834 15.9994 0 + 25347 WT1 8794 TIP3 H1 HT 0.417 1.008 0 + 25348 WT1 8794 TIP3 H2 HT 0.417 1.008 0 + 25349 WT1 8795 TIP3 OH2 OT -0.834 15.9994 0 + 25350 WT1 8795 TIP3 H1 HT 0.417 1.008 0 + 25351 WT1 8795 TIP3 H2 HT 0.417 1.008 0 + 25352 WT1 8796 TIP3 OH2 OT -0.834 15.9994 0 + 25353 WT1 8796 TIP3 H1 HT 0.417 1.008 0 + 25354 WT1 8796 TIP3 H2 HT 0.417 1.008 0 + 25355 WT1 8797 TIP3 OH2 OT -0.834 15.9994 0 + 25356 WT1 8797 TIP3 H1 HT 0.417 1.008 0 + 25357 WT1 8797 TIP3 H2 HT 0.417 1.008 0 + 25358 WT1 8798 TIP3 OH2 OT -0.834 15.9994 0 + 25359 WT1 8798 TIP3 H1 HT 0.417 1.008 0 + 25360 WT1 8798 TIP3 H2 HT 0.417 1.008 0 + 25361 WT1 8799 TIP3 OH2 OT -0.834 15.9994 0 + 25362 WT1 8799 TIP3 H1 HT 0.417 1.008 0 + 25363 WT1 8799 TIP3 H2 HT 0.417 1.008 0 + 25364 WT1 8800 TIP3 OH2 OT -0.834 15.9994 0 + 25365 WT1 8800 TIP3 H1 HT 0.417 1.008 0 + 25366 WT1 8800 TIP3 H2 HT 0.417 1.008 0 + 25367 WT1 8801 TIP3 OH2 OT -0.834 15.9994 0 + 25368 WT1 8801 TIP3 H1 HT 0.417 1.008 0 + 25369 WT1 8801 TIP3 H2 HT 0.417 1.008 0 + 25370 WT1 8802 TIP3 OH2 OT -0.834 15.9994 0 + 25371 WT1 8802 TIP3 H1 HT 0.417 1.008 0 + 25372 WT1 8802 TIP3 H2 HT 0.417 1.008 0 + 25373 WT1 8803 TIP3 OH2 OT -0.834 15.9994 0 + 25374 WT1 8803 TIP3 H1 HT 0.417 1.008 0 + 25375 WT1 8803 TIP3 H2 HT 0.417 1.008 0 + 25376 WT1 8804 TIP3 OH2 OT -0.834 15.9994 0 + 25377 WT1 8804 TIP3 H1 HT 0.417 1.008 0 + 25378 WT1 8804 TIP3 H2 HT 0.417 1.008 0 + 25379 WT1 8805 TIP3 OH2 OT -0.834 15.9994 0 + 25380 WT1 8805 TIP3 H1 HT 0.417 1.008 0 + 25381 WT1 8805 TIP3 H2 HT 0.417 1.008 0 + 25382 WT1 8806 TIP3 OH2 OT -0.834 15.9994 0 + 25383 WT1 8806 TIP3 H1 HT 0.417 1.008 0 + 25384 WT1 8806 TIP3 H2 HT 0.417 1.008 0 + 25385 WT1 8808 TIP3 OH2 OT -0.834 15.9994 0 + 25386 WT1 8808 TIP3 H1 HT 0.417 1.008 0 + 25387 WT1 8808 TIP3 H2 HT 0.417 1.008 0 + 25388 WT1 8809 TIP3 OH2 OT -0.834 15.9994 0 + 25389 WT1 8809 TIP3 H1 HT 0.417 1.008 0 + 25390 WT1 8809 TIP3 H2 HT 0.417 1.008 0 + 25391 WT1 8810 TIP3 OH2 OT -0.834 15.9994 0 + 25392 WT1 8810 TIP3 H1 HT 0.417 1.008 0 + 25393 WT1 8810 TIP3 H2 HT 0.417 1.008 0 + 25394 WT1 8811 TIP3 OH2 OT -0.834 15.9994 0 + 25395 WT1 8811 TIP3 H1 HT 0.417 1.008 0 + 25396 WT1 8811 TIP3 H2 HT 0.417 1.008 0 + 25397 WT1 8812 TIP3 OH2 OT -0.834 15.9994 0 + 25398 WT1 8812 TIP3 H1 HT 0.417 1.008 0 + 25399 WT1 8812 TIP3 H2 HT 0.417 1.008 0 + 25400 WT1 8813 TIP3 OH2 OT -0.834 15.9994 0 + 25401 WT1 8813 TIP3 H1 HT 0.417 1.008 0 + 25402 WT1 8813 TIP3 H2 HT 0.417 1.008 0 + 25403 WT1 8814 TIP3 OH2 OT -0.834 15.9994 0 + 25404 WT1 8814 TIP3 H1 HT 0.417 1.008 0 + 25405 WT1 8814 TIP3 H2 HT 0.417 1.008 0 + 25406 WT1 8815 TIP3 OH2 OT -0.834 15.9994 0 + 25407 WT1 8815 TIP3 H1 HT 0.417 1.008 0 + 25408 WT1 8815 TIP3 H2 HT 0.417 1.008 0 + 25409 WT1 8816 TIP3 OH2 OT -0.834 15.9994 0 + 25410 WT1 8816 TIP3 H1 HT 0.417 1.008 0 + 25411 WT1 8816 TIP3 H2 HT 0.417 1.008 0 + 25412 WT1 8817 TIP3 OH2 OT -0.834 15.9994 0 + 25413 WT1 8817 TIP3 H1 HT 0.417 1.008 0 + 25414 WT1 8817 TIP3 H2 HT 0.417 1.008 0 + 25415 WT1 8818 TIP3 OH2 OT -0.834 15.9994 0 + 25416 WT1 8818 TIP3 H1 HT 0.417 1.008 0 + 25417 WT1 8818 TIP3 H2 HT 0.417 1.008 0 + 25418 WT1 8819 TIP3 OH2 OT -0.834 15.9994 0 + 25419 WT1 8819 TIP3 H1 HT 0.417 1.008 0 + 25420 WT1 8819 TIP3 H2 HT 0.417 1.008 0 + 25421 WT1 8820 TIP3 OH2 OT -0.834 15.9994 0 + 25422 WT1 8820 TIP3 H1 HT 0.417 1.008 0 + 25423 WT1 8820 TIP3 H2 HT 0.417 1.008 0 + 25424 WT1 8821 TIP3 OH2 OT -0.834 15.9994 0 + 25425 WT1 8821 TIP3 H1 HT 0.417 1.008 0 + 25426 WT1 8821 TIP3 H2 HT 0.417 1.008 0 + 25427 WT1 8822 TIP3 OH2 OT -0.834 15.9994 0 + 25428 WT1 8822 TIP3 H1 HT 0.417 1.008 0 + 25429 WT1 8822 TIP3 H2 HT 0.417 1.008 0 + 25430 WT1 8823 TIP3 OH2 OT -0.834 15.9994 0 + 25431 WT1 8823 TIP3 H1 HT 0.417 1.008 0 + 25432 WT1 8823 TIP3 H2 HT 0.417 1.008 0 + 25433 WT1 8824 TIP3 OH2 OT -0.834 15.9994 0 + 25434 WT1 8824 TIP3 H1 HT 0.417 1.008 0 + 25435 WT1 8824 TIP3 H2 HT 0.417 1.008 0 + 25436 WT1 8825 TIP3 OH2 OT -0.834 15.9994 0 + 25437 WT1 8825 TIP3 H1 HT 0.417 1.008 0 + 25438 WT1 8825 TIP3 H2 HT 0.417 1.008 0 + 25439 WT1 8826 TIP3 OH2 OT -0.834 15.9994 0 + 25440 WT1 8826 TIP3 H1 HT 0.417 1.008 0 + 25441 WT1 8826 TIP3 H2 HT 0.417 1.008 0 + 25442 WT1 8827 TIP3 OH2 OT -0.834 15.9994 0 + 25443 WT1 8827 TIP3 H1 HT 0.417 1.008 0 + 25444 WT1 8827 TIP3 H2 HT 0.417 1.008 0 + 25445 WT1 8828 TIP3 OH2 OT -0.834 15.9994 0 + 25446 WT1 8828 TIP3 H1 HT 0.417 1.008 0 + 25447 WT1 8828 TIP3 H2 HT 0.417 1.008 0 + 25448 WT1 8829 TIP3 OH2 OT -0.834 15.9994 0 + 25449 WT1 8829 TIP3 H1 HT 0.417 1.008 0 + 25450 WT1 8829 TIP3 H2 HT 0.417 1.008 0 + 25451 WT1 8830 TIP3 OH2 OT -0.834 15.9994 0 + 25452 WT1 8830 TIP3 H1 HT 0.417 1.008 0 + 25453 WT1 8830 TIP3 H2 HT 0.417 1.008 0 + 25454 WT1 8832 TIP3 OH2 OT -0.834 15.9994 0 + 25455 WT1 8832 TIP3 H1 HT 0.417 1.008 0 + 25456 WT1 8832 TIP3 H2 HT 0.417 1.008 0 + 25457 WT1 8833 TIP3 OH2 OT -0.834 15.9994 0 + 25458 WT1 8833 TIP3 H1 HT 0.417 1.008 0 + 25459 WT1 8833 TIP3 H2 HT 0.417 1.008 0 + 25460 WT1 8834 TIP3 OH2 OT -0.834 15.9994 0 + 25461 WT1 8834 TIP3 H1 HT 0.417 1.008 0 + 25462 WT1 8834 TIP3 H2 HT 0.417 1.008 0 + 25463 WT1 8835 TIP3 OH2 OT -0.834 15.9994 0 + 25464 WT1 8835 TIP3 H1 HT 0.417 1.008 0 + 25465 WT1 8835 TIP3 H2 HT 0.417 1.008 0 + 25466 WT1 8836 TIP3 OH2 OT -0.834 15.9994 0 + 25467 WT1 8836 TIP3 H1 HT 0.417 1.008 0 + 25468 WT1 8836 TIP3 H2 HT 0.417 1.008 0 + 25469 WT1 8837 TIP3 OH2 OT -0.834 15.9994 0 + 25470 WT1 8837 TIP3 H1 HT 0.417 1.008 0 + 25471 WT1 8837 TIP3 H2 HT 0.417 1.008 0 + 25472 WT1 8839 TIP3 OH2 OT -0.834 15.9994 0 + 25473 WT1 8839 TIP3 H1 HT 0.417 1.008 0 + 25474 WT1 8839 TIP3 H2 HT 0.417 1.008 0 + 25475 WT1 8840 TIP3 OH2 OT -0.834 15.9994 0 + 25476 WT1 8840 TIP3 H1 HT 0.417 1.008 0 + 25477 WT1 8840 TIP3 H2 HT 0.417 1.008 0 + 25478 WT1 8841 TIP3 OH2 OT -0.834 15.9994 0 + 25479 WT1 8841 TIP3 H1 HT 0.417 1.008 0 + 25480 WT1 8841 TIP3 H2 HT 0.417 1.008 0 + 25481 WT1 8842 TIP3 OH2 OT -0.834 15.9994 0 + 25482 WT1 8842 TIP3 H1 HT 0.417 1.008 0 + 25483 WT1 8842 TIP3 H2 HT 0.417 1.008 0 + 25484 WT1 8843 TIP3 OH2 OT -0.834 15.9994 0 + 25485 WT1 8843 TIP3 H1 HT 0.417 1.008 0 + 25486 WT1 8843 TIP3 H2 HT 0.417 1.008 0 + 25487 WT1 8844 TIP3 OH2 OT -0.834 15.9994 0 + 25488 WT1 8844 TIP3 H1 HT 0.417 1.008 0 + 25489 WT1 8844 TIP3 H2 HT 0.417 1.008 0 + 25490 WT1 8845 TIP3 OH2 OT -0.834 15.9994 0 + 25491 WT1 8845 TIP3 H1 HT 0.417 1.008 0 + 25492 WT1 8845 TIP3 H2 HT 0.417 1.008 0 + 25493 WT1 8846 TIP3 OH2 OT -0.834 15.9994 0 + 25494 WT1 8846 TIP3 H1 HT 0.417 1.008 0 + 25495 WT1 8846 TIP3 H2 HT 0.417 1.008 0 + 25496 WT1 8847 TIP3 OH2 OT -0.834 15.9994 0 + 25497 WT1 8847 TIP3 H1 HT 0.417 1.008 0 + 25498 WT1 8847 TIP3 H2 HT 0.417 1.008 0 + 25499 WT1 8848 TIP3 OH2 OT -0.834 15.9994 0 + 25500 WT1 8848 TIP3 H1 HT 0.417 1.008 0 + 25501 WT1 8848 TIP3 H2 HT 0.417 1.008 0 + 25502 WT1 8849 TIP3 OH2 OT -0.834 15.9994 0 + 25503 WT1 8849 TIP3 H1 HT 0.417 1.008 0 + 25504 WT1 8849 TIP3 H2 HT 0.417 1.008 0 + 25505 WT1 8850 TIP3 OH2 OT -0.834 15.9994 0 + 25506 WT1 8850 TIP3 H1 HT 0.417 1.008 0 + 25507 WT1 8850 TIP3 H2 HT 0.417 1.008 0 + 25508 WT1 8851 TIP3 OH2 OT -0.834 15.9994 0 + 25509 WT1 8851 TIP3 H1 HT 0.417 1.008 0 + 25510 WT1 8851 TIP3 H2 HT 0.417 1.008 0 + 25511 WT1 8852 TIP3 OH2 OT -0.834 15.9994 0 + 25512 WT1 8852 TIP3 H1 HT 0.417 1.008 0 + 25513 WT1 8852 TIP3 H2 HT 0.417 1.008 0 + 25514 WT1 8853 TIP3 OH2 OT -0.834 15.9994 0 + 25515 WT1 8853 TIP3 H1 HT 0.417 1.008 0 + 25516 WT1 8853 TIP3 H2 HT 0.417 1.008 0 + 25517 WT1 8854 TIP3 OH2 OT -0.834 15.9994 0 + 25518 WT1 8854 TIP3 H1 HT 0.417 1.008 0 + 25519 WT1 8854 TIP3 H2 HT 0.417 1.008 0 + 25520 WT1 8855 TIP3 OH2 OT -0.834 15.9994 0 + 25521 WT1 8855 TIP3 H1 HT 0.417 1.008 0 + 25522 WT1 8855 TIP3 H2 HT 0.417 1.008 0 + 25523 WT1 8856 TIP3 OH2 OT -0.834 15.9994 0 + 25524 WT1 8856 TIP3 H1 HT 0.417 1.008 0 + 25525 WT1 8856 TIP3 H2 HT 0.417 1.008 0 + 25526 WT1 8857 TIP3 OH2 OT -0.834 15.9994 0 + 25527 WT1 8857 TIP3 H1 HT 0.417 1.008 0 + 25528 WT1 8857 TIP3 H2 HT 0.417 1.008 0 + 25529 WT1 8858 TIP3 OH2 OT -0.834 15.9994 0 + 25530 WT1 8858 TIP3 H1 HT 0.417 1.008 0 + 25531 WT1 8858 TIP3 H2 HT 0.417 1.008 0 + 25532 WT1 8859 TIP3 OH2 OT -0.834 15.9994 0 + 25533 WT1 8859 TIP3 H1 HT 0.417 1.008 0 + 25534 WT1 8859 TIP3 H2 HT 0.417 1.008 0 + 25535 WT1 8860 TIP3 OH2 OT -0.834 15.9994 0 + 25536 WT1 8860 TIP3 H1 HT 0.417 1.008 0 + 25537 WT1 8860 TIP3 H2 HT 0.417 1.008 0 + 25538 WT1 8861 TIP3 OH2 OT -0.834 15.9994 0 + 25539 WT1 8861 TIP3 H1 HT 0.417 1.008 0 + 25540 WT1 8861 TIP3 H2 HT 0.417 1.008 0 + 25541 WT1 8862 TIP3 OH2 OT -0.834 15.9994 0 + 25542 WT1 8862 TIP3 H1 HT 0.417 1.008 0 + 25543 WT1 8862 TIP3 H2 HT 0.417 1.008 0 + 25544 WT1 8863 TIP3 OH2 OT -0.834 15.9994 0 + 25545 WT1 8863 TIP3 H1 HT 0.417 1.008 0 + 25546 WT1 8863 TIP3 H2 HT 0.417 1.008 0 + 25547 WT1 8864 TIP3 OH2 OT -0.834 15.9994 0 + 25548 WT1 8864 TIP3 H1 HT 0.417 1.008 0 + 25549 WT1 8864 TIP3 H2 HT 0.417 1.008 0 + 25550 WT1 8865 TIP3 OH2 OT -0.834 15.9994 0 + 25551 WT1 8865 TIP3 H1 HT 0.417 1.008 0 + 25552 WT1 8865 TIP3 H2 HT 0.417 1.008 0 + 25553 WT1 8866 TIP3 OH2 OT -0.834 15.9994 0 + 25554 WT1 8866 TIP3 H1 HT 0.417 1.008 0 + 25555 WT1 8866 TIP3 H2 HT 0.417 1.008 0 + 25556 WT1 8867 TIP3 OH2 OT -0.834 15.9994 0 + 25557 WT1 8867 TIP3 H1 HT 0.417 1.008 0 + 25558 WT1 8867 TIP3 H2 HT 0.417 1.008 0 + 25559 WT1 8868 TIP3 OH2 OT -0.834 15.9994 0 + 25560 WT1 8868 TIP3 H1 HT 0.417 1.008 0 + 25561 WT1 8868 TIP3 H2 HT 0.417 1.008 0 + 25562 WT1 8869 TIP3 OH2 OT -0.834 15.9994 0 + 25563 WT1 8869 TIP3 H1 HT 0.417 1.008 0 + 25564 WT1 8869 TIP3 H2 HT 0.417 1.008 0 + 25565 WT1 8870 TIP3 OH2 OT -0.834 15.9994 0 + 25566 WT1 8870 TIP3 H1 HT 0.417 1.008 0 + 25567 WT1 8870 TIP3 H2 HT 0.417 1.008 0 + 25568 WT1 8871 TIP3 OH2 OT -0.834 15.9994 0 + 25569 WT1 8871 TIP3 H1 HT 0.417 1.008 0 + 25570 WT1 8871 TIP3 H2 HT 0.417 1.008 0 + 25571 WT1 8872 TIP3 OH2 OT -0.834 15.9994 0 + 25572 WT1 8872 TIP3 H1 HT 0.417 1.008 0 + 25573 WT1 8872 TIP3 H2 HT 0.417 1.008 0 + 25574 WT1 8873 TIP3 OH2 OT -0.834 15.9994 0 + 25575 WT1 8873 TIP3 H1 HT 0.417 1.008 0 + 25576 WT1 8873 TIP3 H2 HT 0.417 1.008 0 + 25577 WT1 8874 TIP3 OH2 OT -0.834 15.9994 0 + 25578 WT1 8874 TIP3 H1 HT 0.417 1.008 0 + 25579 WT1 8874 TIP3 H2 HT 0.417 1.008 0 + 25580 WT1 8875 TIP3 OH2 OT -0.834 15.9994 0 + 25581 WT1 8875 TIP3 H1 HT 0.417 1.008 0 + 25582 WT1 8875 TIP3 H2 HT 0.417 1.008 0 + 25583 WT1 8876 TIP3 OH2 OT -0.834 15.9994 0 + 25584 WT1 8876 TIP3 H1 HT 0.417 1.008 0 + 25585 WT1 8876 TIP3 H2 HT 0.417 1.008 0 + 25586 WT1 8877 TIP3 OH2 OT -0.834 15.9994 0 + 25587 WT1 8877 TIP3 H1 HT 0.417 1.008 0 + 25588 WT1 8877 TIP3 H2 HT 0.417 1.008 0 + 25589 WT1 8878 TIP3 OH2 OT -0.834 15.9994 0 + 25590 WT1 8878 TIP3 H1 HT 0.417 1.008 0 + 25591 WT1 8878 TIP3 H2 HT 0.417 1.008 0 + 25592 WT1 8879 TIP3 OH2 OT -0.834 15.9994 0 + 25593 WT1 8879 TIP3 H1 HT 0.417 1.008 0 + 25594 WT1 8879 TIP3 H2 HT 0.417 1.008 0 + 25595 WT1 8880 TIP3 OH2 OT -0.834 15.9994 0 + 25596 WT1 8880 TIP3 H1 HT 0.417 1.008 0 + 25597 WT1 8880 TIP3 H2 HT 0.417 1.008 0 + 25598 WT1 8881 TIP3 OH2 OT -0.834 15.9994 0 + 25599 WT1 8881 TIP3 H1 HT 0.417 1.008 0 + 25600 WT1 8881 TIP3 H2 HT 0.417 1.008 0 + 25601 WT1 8882 TIP3 OH2 OT -0.834 15.9994 0 + 25602 WT1 8882 TIP3 H1 HT 0.417 1.008 0 + 25603 WT1 8882 TIP3 H2 HT 0.417 1.008 0 + 25604 WT1 8883 TIP3 OH2 OT -0.834 15.9994 0 + 25605 WT1 8883 TIP3 H1 HT 0.417 1.008 0 + 25606 WT1 8883 TIP3 H2 HT 0.417 1.008 0 + 25607 WT1 8884 TIP3 OH2 OT -0.834 15.9994 0 + 25608 WT1 8884 TIP3 H1 HT 0.417 1.008 0 + 25609 WT1 8884 TIP3 H2 HT 0.417 1.008 0 + 25610 WT1 8885 TIP3 OH2 OT -0.834 15.9994 0 + 25611 WT1 8885 TIP3 H1 HT 0.417 1.008 0 + 25612 WT1 8885 TIP3 H2 HT 0.417 1.008 0 + 25613 WT1 8886 TIP3 OH2 OT -0.834 15.9994 0 + 25614 WT1 8886 TIP3 H1 HT 0.417 1.008 0 + 25615 WT1 8886 TIP3 H2 HT 0.417 1.008 0 + 25616 WT1 8887 TIP3 OH2 OT -0.834 15.9994 0 + 25617 WT1 8887 TIP3 H1 HT 0.417 1.008 0 + 25618 WT1 8887 TIP3 H2 HT 0.417 1.008 0 + 25619 WT1 8888 TIP3 OH2 OT -0.834 15.9994 0 + 25620 WT1 8888 TIP3 H1 HT 0.417 1.008 0 + 25621 WT1 8888 TIP3 H2 HT 0.417 1.008 0 + 25622 WT1 8889 TIP3 OH2 OT -0.834 15.9994 0 + 25623 WT1 8889 TIP3 H1 HT 0.417 1.008 0 + 25624 WT1 8889 TIP3 H2 HT 0.417 1.008 0 + 25625 WT1 8890 TIP3 OH2 OT -0.834 15.9994 0 + 25626 WT1 8890 TIP3 H1 HT 0.417 1.008 0 + 25627 WT1 8890 TIP3 H2 HT 0.417 1.008 0 + 25628 WT1 8891 TIP3 OH2 OT -0.834 15.9994 0 + 25629 WT1 8891 TIP3 H1 HT 0.417 1.008 0 + 25630 WT1 8891 TIP3 H2 HT 0.417 1.008 0 + 25631 WT1 8893 TIP3 OH2 OT -0.834 15.9994 0 + 25632 WT1 8893 TIP3 H1 HT 0.417 1.008 0 + 25633 WT1 8893 TIP3 H2 HT 0.417 1.008 0 + 25634 WT1 8894 TIP3 OH2 OT -0.834 15.9994 0 + 25635 WT1 8894 TIP3 H1 HT 0.417 1.008 0 + 25636 WT1 8894 TIP3 H2 HT 0.417 1.008 0 + 25637 WT1 8895 TIP3 OH2 OT -0.834 15.9994 0 + 25638 WT1 8895 TIP3 H1 HT 0.417 1.008 0 + 25639 WT1 8895 TIP3 H2 HT 0.417 1.008 0 + 25640 WT1 8896 TIP3 OH2 OT -0.834 15.9994 0 + 25641 WT1 8896 TIP3 H1 HT 0.417 1.008 0 + 25642 WT1 8896 TIP3 H2 HT 0.417 1.008 0 + 25643 WT1 8897 TIP3 OH2 OT -0.834 15.9994 0 + 25644 WT1 8897 TIP3 H1 HT 0.417 1.008 0 + 25645 WT1 8897 TIP3 H2 HT 0.417 1.008 0 + 25646 WT1 8898 TIP3 OH2 OT -0.834 15.9994 0 + 25647 WT1 8898 TIP3 H1 HT 0.417 1.008 0 + 25648 WT1 8898 TIP3 H2 HT 0.417 1.008 0 + 25649 WT1 8899 TIP3 OH2 OT -0.834 15.9994 0 + 25650 WT1 8899 TIP3 H1 HT 0.417 1.008 0 + 25651 WT1 8899 TIP3 H2 HT 0.417 1.008 0 + 25652 WT1 8900 TIP3 OH2 OT -0.834 15.9994 0 + 25653 WT1 8900 TIP3 H1 HT 0.417 1.008 0 + 25654 WT1 8900 TIP3 H2 HT 0.417 1.008 0 + 25655 WT1 8901 TIP3 OH2 OT -0.834 15.9994 0 + 25656 WT1 8901 TIP3 H1 HT 0.417 1.008 0 + 25657 WT1 8901 TIP3 H2 HT 0.417 1.008 0 + 25658 WT1 8902 TIP3 OH2 OT -0.834 15.9994 0 + 25659 WT1 8902 TIP3 H1 HT 0.417 1.008 0 + 25660 WT1 8902 TIP3 H2 HT 0.417 1.008 0 + 25661 WT1 8903 TIP3 OH2 OT -0.834 15.9994 0 + 25662 WT1 8903 TIP3 H1 HT 0.417 1.008 0 + 25663 WT1 8903 TIP3 H2 HT 0.417 1.008 0 + 25664 WT1 8904 TIP3 OH2 OT -0.834 15.9994 0 + 25665 WT1 8904 TIP3 H1 HT 0.417 1.008 0 + 25666 WT1 8904 TIP3 H2 HT 0.417 1.008 0 + 25667 WT1 8905 TIP3 OH2 OT -0.834 15.9994 0 + 25668 WT1 8905 TIP3 H1 HT 0.417 1.008 0 + 25669 WT1 8905 TIP3 H2 HT 0.417 1.008 0 + 25670 WT1 8906 TIP3 OH2 OT -0.834 15.9994 0 + 25671 WT1 8906 TIP3 H1 HT 0.417 1.008 0 + 25672 WT1 8906 TIP3 H2 HT 0.417 1.008 0 + 25673 WT1 8907 TIP3 OH2 OT -0.834 15.9994 0 + 25674 WT1 8907 TIP3 H1 HT 0.417 1.008 0 + 25675 WT1 8907 TIP3 H2 HT 0.417 1.008 0 + 25676 WT1 8908 TIP3 OH2 OT -0.834 15.9994 0 + 25677 WT1 8908 TIP3 H1 HT 0.417 1.008 0 + 25678 WT1 8908 TIP3 H2 HT 0.417 1.008 0 + 25679 WT1 8909 TIP3 OH2 OT -0.834 15.9994 0 + 25680 WT1 8909 TIP3 H1 HT 0.417 1.008 0 + 25681 WT1 8909 TIP3 H2 HT 0.417 1.008 0 + 25682 WT1 8910 TIP3 OH2 OT -0.834 15.9994 0 + 25683 WT1 8910 TIP3 H1 HT 0.417 1.008 0 + 25684 WT1 8910 TIP3 H2 HT 0.417 1.008 0 + 25685 WT1 8911 TIP3 OH2 OT -0.834 15.9994 0 + 25686 WT1 8911 TIP3 H1 HT 0.417 1.008 0 + 25687 WT1 8911 TIP3 H2 HT 0.417 1.008 0 + 25688 WT1 8912 TIP3 OH2 OT -0.834 15.9994 0 + 25689 WT1 8912 TIP3 H1 HT 0.417 1.008 0 + 25690 WT1 8912 TIP3 H2 HT 0.417 1.008 0 + 25691 WT1 8913 TIP3 OH2 OT -0.834 15.9994 0 + 25692 WT1 8913 TIP3 H1 HT 0.417 1.008 0 + 25693 WT1 8913 TIP3 H2 HT 0.417 1.008 0 + 25694 WT1 8914 TIP3 OH2 OT -0.834 15.9994 0 + 25695 WT1 8914 TIP3 H1 HT 0.417 1.008 0 + 25696 WT1 8914 TIP3 H2 HT 0.417 1.008 0 + 25697 WT1 8915 TIP3 OH2 OT -0.834 15.9994 0 + 25698 WT1 8915 TIP3 H1 HT 0.417 1.008 0 + 25699 WT1 8915 TIP3 H2 HT 0.417 1.008 0 + 25700 WT1 8916 TIP3 OH2 OT -0.834 15.9994 0 + 25701 WT1 8916 TIP3 H1 HT 0.417 1.008 0 + 25702 WT1 8916 TIP3 H2 HT 0.417 1.008 0 + 25703 WT1 8917 TIP3 OH2 OT -0.834 15.9994 0 + 25704 WT1 8917 TIP3 H1 HT 0.417 1.008 0 + 25705 WT1 8917 TIP3 H2 HT 0.417 1.008 0 + 25706 WT1 8918 TIP3 OH2 OT -0.834 15.9994 0 + 25707 WT1 8918 TIP3 H1 HT 0.417 1.008 0 + 25708 WT1 8918 TIP3 H2 HT 0.417 1.008 0 + 25709 WT1 8919 TIP3 OH2 OT -0.834 15.9994 0 + 25710 WT1 8919 TIP3 H1 HT 0.417 1.008 0 + 25711 WT1 8919 TIP3 H2 HT 0.417 1.008 0 + 25712 WT1 8920 TIP3 OH2 OT -0.834 15.9994 0 + 25713 WT1 8920 TIP3 H1 HT 0.417 1.008 0 + 25714 WT1 8920 TIP3 H2 HT 0.417 1.008 0 + 25715 WT1 8921 TIP3 OH2 OT -0.834 15.9994 0 + 25716 WT1 8921 TIP3 H1 HT 0.417 1.008 0 + 25717 WT1 8921 TIP3 H2 HT 0.417 1.008 0 + 25718 WT1 8922 TIP3 OH2 OT -0.834 15.9994 0 + 25719 WT1 8922 TIP3 H1 HT 0.417 1.008 0 + 25720 WT1 8922 TIP3 H2 HT 0.417 1.008 0 + 25721 WT1 8923 TIP3 OH2 OT -0.834 15.9994 0 + 25722 WT1 8923 TIP3 H1 HT 0.417 1.008 0 + 25723 WT1 8923 TIP3 H2 HT 0.417 1.008 0 + 25724 WT1 8924 TIP3 OH2 OT -0.834 15.9994 0 + 25725 WT1 8924 TIP3 H1 HT 0.417 1.008 0 + 25726 WT1 8924 TIP3 H2 HT 0.417 1.008 0 + 25727 WT1 8926 TIP3 OH2 OT -0.834 15.9994 0 + 25728 WT1 8926 TIP3 H1 HT 0.417 1.008 0 + 25729 WT1 8926 TIP3 H2 HT 0.417 1.008 0 + 25730 WT1 8927 TIP3 OH2 OT -0.834 15.9994 0 + 25731 WT1 8927 TIP3 H1 HT 0.417 1.008 0 + 25732 WT1 8927 TIP3 H2 HT 0.417 1.008 0 + 25733 WT1 8928 TIP3 OH2 OT -0.834 15.9994 0 + 25734 WT1 8928 TIP3 H1 HT 0.417 1.008 0 + 25735 WT1 8928 TIP3 H2 HT 0.417 1.008 0 + 25736 WT1 8929 TIP3 OH2 OT -0.834 15.9994 0 + 25737 WT1 8929 TIP3 H1 HT 0.417 1.008 0 + 25738 WT1 8929 TIP3 H2 HT 0.417 1.008 0 + 25739 WT1 8930 TIP3 OH2 OT -0.834 15.9994 0 + 25740 WT1 8930 TIP3 H1 HT 0.417 1.008 0 + 25741 WT1 8930 TIP3 H2 HT 0.417 1.008 0 + 25742 WT1 8931 TIP3 OH2 OT -0.834 15.9994 0 + 25743 WT1 8931 TIP3 H1 HT 0.417 1.008 0 + 25744 WT1 8931 TIP3 H2 HT 0.417 1.008 0 + 25745 WT1 8932 TIP3 OH2 OT -0.834 15.9994 0 + 25746 WT1 8932 TIP3 H1 HT 0.417 1.008 0 + 25747 WT1 8932 TIP3 H2 HT 0.417 1.008 0 + 25748 WT1 8933 TIP3 OH2 OT -0.834 15.9994 0 + 25749 WT1 8933 TIP3 H1 HT 0.417 1.008 0 + 25750 WT1 8933 TIP3 H2 HT 0.417 1.008 0 + 25751 WT1 8934 TIP3 OH2 OT -0.834 15.9994 0 + 25752 WT1 8934 TIP3 H1 HT 0.417 1.008 0 + 25753 WT1 8934 TIP3 H2 HT 0.417 1.008 0 + 25754 WT1 8935 TIP3 OH2 OT -0.834 15.9994 0 + 25755 WT1 8935 TIP3 H1 HT 0.417 1.008 0 + 25756 WT1 8935 TIP3 H2 HT 0.417 1.008 0 + 25757 WT1 8936 TIP3 OH2 OT -0.834 15.9994 0 + 25758 WT1 8936 TIP3 H1 HT 0.417 1.008 0 + 25759 WT1 8936 TIP3 H2 HT 0.417 1.008 0 + 25760 WT1 8937 TIP3 OH2 OT -0.834 15.9994 0 + 25761 WT1 8937 TIP3 H1 HT 0.417 1.008 0 + 25762 WT1 8937 TIP3 H2 HT 0.417 1.008 0 + 25763 WT1 8938 TIP3 OH2 OT -0.834 15.9994 0 + 25764 WT1 8938 TIP3 H1 HT 0.417 1.008 0 + 25765 WT1 8938 TIP3 H2 HT 0.417 1.008 0 + 25766 WT1 8939 TIP3 OH2 OT -0.834 15.9994 0 + 25767 WT1 8939 TIP3 H1 HT 0.417 1.008 0 + 25768 WT1 8939 TIP3 H2 HT 0.417 1.008 0 + 25769 WT1 8940 TIP3 OH2 OT -0.834 15.9994 0 + 25770 WT1 8940 TIP3 H1 HT 0.417 1.008 0 + 25771 WT1 8940 TIP3 H2 HT 0.417 1.008 0 + 25772 WT1 8941 TIP3 OH2 OT -0.834 15.9994 0 + 25773 WT1 8941 TIP3 H1 HT 0.417 1.008 0 + 25774 WT1 8941 TIP3 H2 HT 0.417 1.008 0 + 25775 WT1 8942 TIP3 OH2 OT -0.834 15.9994 0 + 25776 WT1 8942 TIP3 H1 HT 0.417 1.008 0 + 25777 WT1 8942 TIP3 H2 HT 0.417 1.008 0 + 25778 WT1 8943 TIP3 OH2 OT -0.834 15.9994 0 + 25779 WT1 8943 TIP3 H1 HT 0.417 1.008 0 + 25780 WT1 8943 TIP3 H2 HT 0.417 1.008 0 + 25781 WT1 8944 TIP3 OH2 OT -0.834 15.9994 0 + 25782 WT1 8944 TIP3 H1 HT 0.417 1.008 0 + 25783 WT1 8944 TIP3 H2 HT 0.417 1.008 0 + 25784 WT1 8945 TIP3 OH2 OT -0.834 15.9994 0 + 25785 WT1 8945 TIP3 H1 HT 0.417 1.008 0 + 25786 WT1 8945 TIP3 H2 HT 0.417 1.008 0 + 25787 WT1 8946 TIP3 OH2 OT -0.834 15.9994 0 + 25788 WT1 8946 TIP3 H1 HT 0.417 1.008 0 + 25789 WT1 8946 TIP3 H2 HT 0.417 1.008 0 + 25790 WT1 8947 TIP3 OH2 OT -0.834 15.9994 0 + 25791 WT1 8947 TIP3 H1 HT 0.417 1.008 0 + 25792 WT1 8947 TIP3 H2 HT 0.417 1.008 0 + 25793 WT1 8948 TIP3 OH2 OT -0.834 15.9994 0 + 25794 WT1 8948 TIP3 H1 HT 0.417 1.008 0 + 25795 WT1 8948 TIP3 H2 HT 0.417 1.008 0 + 25796 WT1 8949 TIP3 OH2 OT -0.834 15.9994 0 + 25797 WT1 8949 TIP3 H1 HT 0.417 1.008 0 + 25798 WT1 8949 TIP3 H2 HT 0.417 1.008 0 + 25799 WT1 8950 TIP3 OH2 OT -0.834 15.9994 0 + 25800 WT1 8950 TIP3 H1 HT 0.417 1.008 0 + 25801 WT1 8950 TIP3 H2 HT 0.417 1.008 0 + 25802 WT1 8951 TIP3 OH2 OT -0.834 15.9994 0 + 25803 WT1 8951 TIP3 H1 HT 0.417 1.008 0 + 25804 WT1 8951 TIP3 H2 HT 0.417 1.008 0 + 25805 WT1 8953 TIP3 OH2 OT -0.834 15.9994 0 + 25806 WT1 8953 TIP3 H1 HT 0.417 1.008 0 + 25807 WT1 8953 TIP3 H2 HT 0.417 1.008 0 + 25808 WT1 8954 TIP3 OH2 OT -0.834 15.9994 0 + 25809 WT1 8954 TIP3 H1 HT 0.417 1.008 0 + 25810 WT1 8954 TIP3 H2 HT 0.417 1.008 0 + 25811 WT1 8955 TIP3 OH2 OT -0.834 15.9994 0 + 25812 WT1 8955 TIP3 H1 HT 0.417 1.008 0 + 25813 WT1 8955 TIP3 H2 HT 0.417 1.008 0 + 25814 WT1 8956 TIP3 OH2 OT -0.834 15.9994 0 + 25815 WT1 8956 TIP3 H1 HT 0.417 1.008 0 + 25816 WT1 8956 TIP3 H2 HT 0.417 1.008 0 + 25817 WT1 8957 TIP3 OH2 OT -0.834 15.9994 0 + 25818 WT1 8957 TIP3 H1 HT 0.417 1.008 0 + 25819 WT1 8957 TIP3 H2 HT 0.417 1.008 0 + 25820 WT1 8958 TIP3 OH2 OT -0.834 15.9994 0 + 25821 WT1 8958 TIP3 H1 HT 0.417 1.008 0 + 25822 WT1 8958 TIP3 H2 HT 0.417 1.008 0 + 25823 WT1 8959 TIP3 OH2 OT -0.834 15.9994 0 + 25824 WT1 8959 TIP3 H1 HT 0.417 1.008 0 + 25825 WT1 8959 TIP3 H2 HT 0.417 1.008 0 + 25826 WT1 8960 TIP3 OH2 OT -0.834 15.9994 0 + 25827 WT1 8960 TIP3 H1 HT 0.417 1.008 0 + 25828 WT1 8960 TIP3 H2 HT 0.417 1.008 0 + 25829 WT1 8961 TIP3 OH2 OT -0.834 15.9994 0 + 25830 WT1 8961 TIP3 H1 HT 0.417 1.008 0 + 25831 WT1 8961 TIP3 H2 HT 0.417 1.008 0 + 25832 WT1 8962 TIP3 OH2 OT -0.834 15.9994 0 + 25833 WT1 8962 TIP3 H1 HT 0.417 1.008 0 + 25834 WT1 8962 TIP3 H2 HT 0.417 1.008 0 + 25835 WT1 8963 TIP3 OH2 OT -0.834 15.9994 0 + 25836 WT1 8963 TIP3 H1 HT 0.417 1.008 0 + 25837 WT1 8963 TIP3 H2 HT 0.417 1.008 0 + 25838 WT1 8964 TIP3 OH2 OT -0.834 15.9994 0 + 25839 WT1 8964 TIP3 H1 HT 0.417 1.008 0 + 25840 WT1 8964 TIP3 H2 HT 0.417 1.008 0 + 25841 WT1 8965 TIP3 OH2 OT -0.834 15.9994 0 + 25842 WT1 8965 TIP3 H1 HT 0.417 1.008 0 + 25843 WT1 8965 TIP3 H2 HT 0.417 1.008 0 + 25844 WT1 8966 TIP3 OH2 OT -0.834 15.9994 0 + 25845 WT1 8966 TIP3 H1 HT 0.417 1.008 0 + 25846 WT1 8966 TIP3 H2 HT 0.417 1.008 0 + 25847 WT1 8967 TIP3 OH2 OT -0.834 15.9994 0 + 25848 WT1 8967 TIP3 H1 HT 0.417 1.008 0 + 25849 WT1 8967 TIP3 H2 HT 0.417 1.008 0 + 25850 WT1 8968 TIP3 OH2 OT -0.834 15.9994 0 + 25851 WT1 8968 TIP3 H1 HT 0.417 1.008 0 + 25852 WT1 8968 TIP3 H2 HT 0.417 1.008 0 + 25853 WT1 8969 TIP3 OH2 OT -0.834 15.9994 0 + 25854 WT1 8969 TIP3 H1 HT 0.417 1.008 0 + 25855 WT1 8969 TIP3 H2 HT 0.417 1.008 0 + 25856 WT1 8970 TIP3 OH2 OT -0.834 15.9994 0 + 25857 WT1 8970 TIP3 H1 HT 0.417 1.008 0 + 25858 WT1 8970 TIP3 H2 HT 0.417 1.008 0 + 25859 WT1 8971 TIP3 OH2 OT -0.834 15.9994 0 + 25860 WT1 8971 TIP3 H1 HT 0.417 1.008 0 + 25861 WT1 8971 TIP3 H2 HT 0.417 1.008 0 + 25862 WT1 8972 TIP3 OH2 OT -0.834 15.9994 0 + 25863 WT1 8972 TIP3 H1 HT 0.417 1.008 0 + 25864 WT1 8972 TIP3 H2 HT 0.417 1.008 0 + 25865 WT1 8973 TIP3 OH2 OT -0.834 15.9994 0 + 25866 WT1 8973 TIP3 H1 HT 0.417 1.008 0 + 25867 WT1 8973 TIP3 H2 HT 0.417 1.008 0 + 25868 WT1 8974 TIP3 OH2 OT -0.834 15.9994 0 + 25869 WT1 8974 TIP3 H1 HT 0.417 1.008 0 + 25870 WT1 8974 TIP3 H2 HT 0.417 1.008 0 + 25871 WT1 8975 TIP3 OH2 OT -0.834 15.9994 0 + 25872 WT1 8975 TIP3 H1 HT 0.417 1.008 0 + 25873 WT1 8975 TIP3 H2 HT 0.417 1.008 0 + 25874 WT1 8976 TIP3 OH2 OT -0.834 15.9994 0 + 25875 WT1 8976 TIP3 H1 HT 0.417 1.008 0 + 25876 WT1 8976 TIP3 H2 HT 0.417 1.008 0 + 25877 WT1 8977 TIP3 OH2 OT -0.834 15.9994 0 + 25878 WT1 8977 TIP3 H1 HT 0.417 1.008 0 + 25879 WT1 8977 TIP3 H2 HT 0.417 1.008 0 + 25880 WT1 8978 TIP3 OH2 OT -0.834 15.9994 0 + 25881 WT1 8978 TIP3 H1 HT 0.417 1.008 0 + 25882 WT1 8978 TIP3 H2 HT 0.417 1.008 0 + 25883 WT1 8979 TIP3 OH2 OT -0.834 15.9994 0 + 25884 WT1 8979 TIP3 H1 HT 0.417 1.008 0 + 25885 WT1 8979 TIP3 H2 HT 0.417 1.008 0 + 25886 WT1 8980 TIP3 OH2 OT -0.834 15.9994 0 + 25887 WT1 8980 TIP3 H1 HT 0.417 1.008 0 + 25888 WT1 8980 TIP3 H2 HT 0.417 1.008 0 + 25889 WT1 8981 TIP3 OH2 OT -0.834 15.9994 0 + 25890 WT1 8981 TIP3 H1 HT 0.417 1.008 0 + 25891 WT1 8981 TIP3 H2 HT 0.417 1.008 0 + 25892 WT1 8982 TIP3 OH2 OT -0.834 15.9994 0 + 25893 WT1 8982 TIP3 H1 HT 0.417 1.008 0 + 25894 WT1 8982 TIP3 H2 HT 0.417 1.008 0 + 25895 WT1 8983 TIP3 OH2 OT -0.834 15.9994 0 + 25896 WT1 8983 TIP3 H1 HT 0.417 1.008 0 + 25897 WT1 8983 TIP3 H2 HT 0.417 1.008 0 + 25898 WT1 8984 TIP3 OH2 OT -0.834 15.9994 0 + 25899 WT1 8984 TIP3 H1 HT 0.417 1.008 0 + 25900 WT1 8984 TIP3 H2 HT 0.417 1.008 0 + 25901 WT1 8985 TIP3 OH2 OT -0.834 15.9994 0 + 25902 WT1 8985 TIP3 H1 HT 0.417 1.008 0 + 25903 WT1 8985 TIP3 H2 HT 0.417 1.008 0 + 25904 WT1 8986 TIP3 OH2 OT -0.834 15.9994 0 + 25905 WT1 8986 TIP3 H1 HT 0.417 1.008 0 + 25906 WT1 8986 TIP3 H2 HT 0.417 1.008 0 + 25907 WT1 8987 TIP3 OH2 OT -0.834 15.9994 0 + 25908 WT1 8987 TIP3 H1 HT 0.417 1.008 0 + 25909 WT1 8987 TIP3 H2 HT 0.417 1.008 0 + 25910 WT1 8988 TIP3 OH2 OT -0.834 15.9994 0 + 25911 WT1 8988 TIP3 H1 HT 0.417 1.008 0 + 25912 WT1 8988 TIP3 H2 HT 0.417 1.008 0 + 25913 WT1 8989 TIP3 OH2 OT -0.834 15.9994 0 + 25914 WT1 8989 TIP3 H1 HT 0.417 1.008 0 + 25915 WT1 8989 TIP3 H2 HT 0.417 1.008 0 + 25916 WT1 8990 TIP3 OH2 OT -0.834 15.9994 0 + 25917 WT1 8990 TIP3 H1 HT 0.417 1.008 0 + 25918 WT1 8990 TIP3 H2 HT 0.417 1.008 0 + 25919 WT1 8991 TIP3 OH2 OT -0.834 15.9994 0 + 25920 WT1 8991 TIP3 H1 HT 0.417 1.008 0 + 25921 WT1 8991 TIP3 H2 HT 0.417 1.008 0 + 25922 WT1 8992 TIP3 OH2 OT -0.834 15.9994 0 + 25923 WT1 8992 TIP3 H1 HT 0.417 1.008 0 + 25924 WT1 8992 TIP3 H2 HT 0.417 1.008 0 + 25925 WT1 8993 TIP3 OH2 OT -0.834 15.9994 0 + 25926 WT1 8993 TIP3 H1 HT 0.417 1.008 0 + 25927 WT1 8993 TIP3 H2 HT 0.417 1.008 0 + 25928 WT1 8994 TIP3 OH2 OT -0.834 15.9994 0 + 25929 WT1 8994 TIP3 H1 HT 0.417 1.008 0 + 25930 WT1 8994 TIP3 H2 HT 0.417 1.008 0 + 25931 WT1 8995 TIP3 OH2 OT -0.834 15.9994 0 + 25932 WT1 8995 TIP3 H1 HT 0.417 1.008 0 + 25933 WT1 8995 TIP3 H2 HT 0.417 1.008 0 + 25934 WT1 8996 TIP3 OH2 OT -0.834 15.9994 0 + 25935 WT1 8996 TIP3 H1 HT 0.417 1.008 0 + 25936 WT1 8996 TIP3 H2 HT 0.417 1.008 0 + 25937 WT1 8997 TIP3 OH2 OT -0.834 15.9994 0 + 25938 WT1 8997 TIP3 H1 HT 0.417 1.008 0 + 25939 WT1 8997 TIP3 H2 HT 0.417 1.008 0 + 25940 WT1 8998 TIP3 OH2 OT -0.834 15.9994 0 + 25941 WT1 8998 TIP3 H1 HT 0.417 1.008 0 + 25942 WT1 8998 TIP3 H2 HT 0.417 1.008 0 + 25943 WT1 8999 TIP3 OH2 OT -0.834 15.9994 0 + 25944 WT1 8999 TIP3 H1 HT 0.417 1.008 0 + 25945 WT1 8999 TIP3 H2 HT 0.417 1.008 0 + 25946 WT1 9000 TIP3 OH2 OT -0.834 15.9994 0 + 25947 WT1 9000 TIP3 H1 HT 0.417 1.008 0 + 25948 WT1 9000 TIP3 H2 HT 0.417 1.008 0 + 25949 WT1 9001 TIP3 OH2 OT -0.834 15.9994 0 + 25950 WT1 9001 TIP3 H1 HT 0.417 1.008 0 + 25951 WT1 9001 TIP3 H2 HT 0.417 1.008 0 + 25952 WT1 9002 TIP3 OH2 OT -0.834 15.9994 0 + 25953 WT1 9002 TIP3 H1 HT 0.417 1.008 0 + 25954 WT1 9002 TIP3 H2 HT 0.417 1.008 0 + 25955 WT1 9003 TIP3 OH2 OT -0.834 15.9994 0 + 25956 WT1 9003 TIP3 H1 HT 0.417 1.008 0 + 25957 WT1 9003 TIP3 H2 HT 0.417 1.008 0 + 25958 WT1 9004 TIP3 OH2 OT -0.834 15.9994 0 + 25959 WT1 9004 TIP3 H1 HT 0.417 1.008 0 + 25960 WT1 9004 TIP3 H2 HT 0.417 1.008 0 + 25961 WT1 9005 TIP3 OH2 OT -0.834 15.9994 0 + 25962 WT1 9005 TIP3 H1 HT 0.417 1.008 0 + 25963 WT1 9005 TIP3 H2 HT 0.417 1.008 0 + 25964 WT1 9006 TIP3 OH2 OT -0.834 15.9994 0 + 25965 WT1 9006 TIP3 H1 HT 0.417 1.008 0 + 25966 WT1 9006 TIP3 H2 HT 0.417 1.008 0 + 25967 WT1 9007 TIP3 OH2 OT -0.834 15.9994 0 + 25968 WT1 9007 TIP3 H1 HT 0.417 1.008 0 + 25969 WT1 9007 TIP3 H2 HT 0.417 1.008 0 + 25970 WT1 9008 TIP3 OH2 OT -0.834 15.9994 0 + 25971 WT1 9008 TIP3 H1 HT 0.417 1.008 0 + 25972 WT1 9008 TIP3 H2 HT 0.417 1.008 0 + 25973 WT1 9009 TIP3 OH2 OT -0.834 15.9994 0 + 25974 WT1 9009 TIP3 H1 HT 0.417 1.008 0 + 25975 WT1 9009 TIP3 H2 HT 0.417 1.008 0 + 25976 WT1 9010 TIP3 OH2 OT -0.834 15.9994 0 + 25977 WT1 9010 TIP3 H1 HT 0.417 1.008 0 + 25978 WT1 9010 TIP3 H2 HT 0.417 1.008 0 + 25979 WT1 9011 TIP3 OH2 OT -0.834 15.9994 0 + 25980 WT1 9011 TIP3 H1 HT 0.417 1.008 0 + 25981 WT1 9011 TIP3 H2 HT 0.417 1.008 0 + 25982 WT1 9012 TIP3 OH2 OT -0.834 15.9994 0 + 25983 WT1 9012 TIP3 H1 HT 0.417 1.008 0 + 25984 WT1 9012 TIP3 H2 HT 0.417 1.008 0 + 25985 WT1 9013 TIP3 OH2 OT -0.834 15.9994 0 + 25986 WT1 9013 TIP3 H1 HT 0.417 1.008 0 + 25987 WT1 9013 TIP3 H2 HT 0.417 1.008 0 + 25988 WT1 9014 TIP3 OH2 OT -0.834 15.9994 0 + 25989 WT1 9014 TIP3 H1 HT 0.417 1.008 0 + 25990 WT1 9014 TIP3 H2 HT 0.417 1.008 0 + 25991 WT1 9015 TIP3 OH2 OT -0.834 15.9994 0 + 25992 WT1 9015 TIP3 H1 HT 0.417 1.008 0 + 25993 WT1 9015 TIP3 H2 HT 0.417 1.008 0 + 25994 WT1 9016 TIP3 OH2 OT -0.834 15.9994 0 + 25995 WT1 9016 TIP3 H1 HT 0.417 1.008 0 + 25996 WT1 9016 TIP3 H2 HT 0.417 1.008 0 + 25997 WT1 9017 TIP3 OH2 OT -0.834 15.9994 0 + 25998 WT1 9017 TIP3 H1 HT 0.417 1.008 0 + 25999 WT1 9017 TIP3 H2 HT 0.417 1.008 0 + 26000 WT1 9018 TIP3 OH2 OT -0.834 15.9994 0 + 26001 WT1 9018 TIP3 H1 HT 0.417 1.008 0 + 26002 WT1 9018 TIP3 H2 HT 0.417 1.008 0 + 26003 WT1 9019 TIP3 OH2 OT -0.834 15.9994 0 + 26004 WT1 9019 TIP3 H1 HT 0.417 1.008 0 + 26005 WT1 9019 TIP3 H2 HT 0.417 1.008 0 + 26006 WT1 9020 TIP3 OH2 OT -0.834 15.9994 0 + 26007 WT1 9020 TIP3 H1 HT 0.417 1.008 0 + 26008 WT1 9020 TIP3 H2 HT 0.417 1.008 0 + 26009 WT1 9021 TIP3 OH2 OT -0.834 15.9994 0 + 26010 WT1 9021 TIP3 H1 HT 0.417 1.008 0 + 26011 WT1 9021 TIP3 H2 HT 0.417 1.008 0 + 26012 WT1 9022 TIP3 OH2 OT -0.834 15.9994 0 + 26013 WT1 9022 TIP3 H1 HT 0.417 1.008 0 + 26014 WT1 9022 TIP3 H2 HT 0.417 1.008 0 + 26015 WT1 9023 TIP3 OH2 OT -0.834 15.9994 0 + 26016 WT1 9023 TIP3 H1 HT 0.417 1.008 0 + 26017 WT1 9023 TIP3 H2 HT 0.417 1.008 0 + 26018 WT1 9024 TIP3 OH2 OT -0.834 15.9994 0 + 26019 WT1 9024 TIP3 H1 HT 0.417 1.008 0 + 26020 WT1 9024 TIP3 H2 HT 0.417 1.008 0 + 26021 WT1 9025 TIP3 OH2 OT -0.834 15.9994 0 + 26022 WT1 9025 TIP3 H1 HT 0.417 1.008 0 + 26023 WT1 9025 TIP3 H2 HT 0.417 1.008 0 + 26024 WT1 9026 TIP3 OH2 OT -0.834 15.9994 0 + 26025 WT1 9026 TIP3 H1 HT 0.417 1.008 0 + 26026 WT1 9026 TIP3 H2 HT 0.417 1.008 0 + 26027 WT1 9027 TIP3 OH2 OT -0.834 15.9994 0 + 26028 WT1 9027 TIP3 H1 HT 0.417 1.008 0 + 26029 WT1 9027 TIP3 H2 HT 0.417 1.008 0 + 26030 WT1 9028 TIP3 OH2 OT -0.834 15.9994 0 + 26031 WT1 9028 TIP3 H1 HT 0.417 1.008 0 + 26032 WT1 9028 TIP3 H2 HT 0.417 1.008 0 + 26033 WT1 9029 TIP3 OH2 OT -0.834 15.9994 0 + 26034 WT1 9029 TIP3 H1 HT 0.417 1.008 0 + 26035 WT1 9029 TIP3 H2 HT 0.417 1.008 0 + 26036 WT1 9030 TIP3 OH2 OT -0.834 15.9994 0 + 26037 WT1 9030 TIP3 H1 HT 0.417 1.008 0 + 26038 WT1 9030 TIP3 H2 HT 0.417 1.008 0 + 26039 WT1 9032 TIP3 OH2 OT -0.834 15.9994 0 + 26040 WT1 9032 TIP3 H1 HT 0.417 1.008 0 + 26041 WT1 9032 TIP3 H2 HT 0.417 1.008 0 + 26042 WT1 9033 TIP3 OH2 OT -0.834 15.9994 0 + 26043 WT1 9033 TIP3 H1 HT 0.417 1.008 0 + 26044 WT1 9033 TIP3 H2 HT 0.417 1.008 0 + 26045 WT1 9034 TIP3 OH2 OT -0.834 15.9994 0 + 26046 WT1 9034 TIP3 H1 HT 0.417 1.008 0 + 26047 WT1 9034 TIP3 H2 HT 0.417 1.008 0 + 26048 WT1 9035 TIP3 OH2 OT -0.834 15.9994 0 + 26049 WT1 9035 TIP3 H1 HT 0.417 1.008 0 + 26050 WT1 9035 TIP3 H2 HT 0.417 1.008 0 + 26051 WT1 9036 TIP3 OH2 OT -0.834 15.9994 0 + 26052 WT1 9036 TIP3 H1 HT 0.417 1.008 0 + 26053 WT1 9036 TIP3 H2 HT 0.417 1.008 0 + 26054 WT1 9037 TIP3 OH2 OT -0.834 15.9994 0 + 26055 WT1 9037 TIP3 H1 HT 0.417 1.008 0 + 26056 WT1 9037 TIP3 H2 HT 0.417 1.008 0 + 26057 WT1 9038 TIP3 OH2 OT -0.834 15.9994 0 + 26058 WT1 9038 TIP3 H1 HT 0.417 1.008 0 + 26059 WT1 9038 TIP3 H2 HT 0.417 1.008 0 + 26060 WT1 9039 TIP3 OH2 OT -0.834 15.9994 0 + 26061 WT1 9039 TIP3 H1 HT 0.417 1.008 0 + 26062 WT1 9039 TIP3 H2 HT 0.417 1.008 0 + 26063 WT1 9040 TIP3 OH2 OT -0.834 15.9994 0 + 26064 WT1 9040 TIP3 H1 HT 0.417 1.008 0 + 26065 WT1 9040 TIP3 H2 HT 0.417 1.008 0 + 26066 WT1 9041 TIP3 OH2 OT -0.834 15.9994 0 + 26067 WT1 9041 TIP3 H1 HT 0.417 1.008 0 + 26068 WT1 9041 TIP3 H2 HT 0.417 1.008 0 + 26069 WT1 9042 TIP3 OH2 OT -0.834 15.9994 0 + 26070 WT1 9042 TIP3 H1 HT 0.417 1.008 0 + 26071 WT1 9042 TIP3 H2 HT 0.417 1.008 0 + 26072 WT1 9043 TIP3 OH2 OT -0.834 15.9994 0 + 26073 WT1 9043 TIP3 H1 HT 0.417 1.008 0 + 26074 WT1 9043 TIP3 H2 HT 0.417 1.008 0 + 26075 WT1 9044 TIP3 OH2 OT -0.834 15.9994 0 + 26076 WT1 9044 TIP3 H1 HT 0.417 1.008 0 + 26077 WT1 9044 TIP3 H2 HT 0.417 1.008 0 + 26078 WT1 9045 TIP3 OH2 OT -0.834 15.9994 0 + 26079 WT1 9045 TIP3 H1 HT 0.417 1.008 0 + 26080 WT1 9045 TIP3 H2 HT 0.417 1.008 0 + 26081 WT1 9046 TIP3 OH2 OT -0.834 15.9994 0 + 26082 WT1 9046 TIP3 H1 HT 0.417 1.008 0 + 26083 WT1 9046 TIP3 H2 HT 0.417 1.008 0 + 26084 WT1 9047 TIP3 OH2 OT -0.834 15.9994 0 + 26085 WT1 9047 TIP3 H1 HT 0.417 1.008 0 + 26086 WT1 9047 TIP3 H2 HT 0.417 1.008 0 + 26087 WT1 9048 TIP3 OH2 OT -0.834 15.9994 0 + 26088 WT1 9048 TIP3 H1 HT 0.417 1.008 0 + 26089 WT1 9048 TIP3 H2 HT 0.417 1.008 0 + 26090 WT1 9049 TIP3 OH2 OT -0.834 15.9994 0 + 26091 WT1 9049 TIP3 H1 HT 0.417 1.008 0 + 26092 WT1 9049 TIP3 H2 HT 0.417 1.008 0 + 26093 WT1 9050 TIP3 OH2 OT -0.834 15.9994 0 + 26094 WT1 9050 TIP3 H1 HT 0.417 1.008 0 + 26095 WT1 9050 TIP3 H2 HT 0.417 1.008 0 + 26096 WT1 9051 TIP3 OH2 OT -0.834 15.9994 0 + 26097 WT1 9051 TIP3 H1 HT 0.417 1.008 0 + 26098 WT1 9051 TIP3 H2 HT 0.417 1.008 0 + 26099 WT1 9052 TIP3 OH2 OT -0.834 15.9994 0 + 26100 WT1 9052 TIP3 H1 HT 0.417 1.008 0 + 26101 WT1 9052 TIP3 H2 HT 0.417 1.008 0 + 26102 WT1 9053 TIP3 OH2 OT -0.834 15.9994 0 + 26103 WT1 9053 TIP3 H1 HT 0.417 1.008 0 + 26104 WT1 9053 TIP3 H2 HT 0.417 1.008 0 + 26105 WT1 9054 TIP3 OH2 OT -0.834 15.9994 0 + 26106 WT1 9054 TIP3 H1 HT 0.417 1.008 0 + 26107 WT1 9054 TIP3 H2 HT 0.417 1.008 0 + 26108 WT1 9055 TIP3 OH2 OT -0.834 15.9994 0 + 26109 WT1 9055 TIP3 H1 HT 0.417 1.008 0 + 26110 WT1 9055 TIP3 H2 HT 0.417 1.008 0 + 26111 WT1 9056 TIP3 OH2 OT -0.834 15.9994 0 + 26112 WT1 9056 TIP3 H1 HT 0.417 1.008 0 + 26113 WT1 9056 TIP3 H2 HT 0.417 1.008 0 + 26114 WT1 9057 TIP3 OH2 OT -0.834 15.9994 0 + 26115 WT1 9057 TIP3 H1 HT 0.417 1.008 0 + 26116 WT1 9057 TIP3 H2 HT 0.417 1.008 0 + 26117 WT1 9058 TIP3 OH2 OT -0.834 15.9994 0 + 26118 WT1 9058 TIP3 H1 HT 0.417 1.008 0 + 26119 WT1 9058 TIP3 H2 HT 0.417 1.008 0 + 26120 WT1 9059 TIP3 OH2 OT -0.834 15.9994 0 + 26121 WT1 9059 TIP3 H1 HT 0.417 1.008 0 + 26122 WT1 9059 TIP3 H2 HT 0.417 1.008 0 + 26123 WT1 9060 TIP3 OH2 OT -0.834 15.9994 0 + 26124 WT1 9060 TIP3 H1 HT 0.417 1.008 0 + 26125 WT1 9060 TIP3 H2 HT 0.417 1.008 0 + 26126 WT1 9061 TIP3 OH2 OT -0.834 15.9994 0 + 26127 WT1 9061 TIP3 H1 HT 0.417 1.008 0 + 26128 WT1 9061 TIP3 H2 HT 0.417 1.008 0 + 26129 WT1 9062 TIP3 OH2 OT -0.834 15.9994 0 + 26130 WT1 9062 TIP3 H1 HT 0.417 1.008 0 + 26131 WT1 9062 TIP3 H2 HT 0.417 1.008 0 + 26132 WT1 9063 TIP3 OH2 OT -0.834 15.9994 0 + 26133 WT1 9063 TIP3 H1 HT 0.417 1.008 0 + 26134 WT1 9063 TIP3 H2 HT 0.417 1.008 0 + 26135 WT1 9066 TIP3 OH2 OT -0.834 15.9994 0 + 26136 WT1 9066 TIP3 H1 HT 0.417 1.008 0 + 26137 WT1 9066 TIP3 H2 HT 0.417 1.008 0 + 26138 WT1 9067 TIP3 OH2 OT -0.834 15.9994 0 + 26139 WT1 9067 TIP3 H1 HT 0.417 1.008 0 + 26140 WT1 9067 TIP3 H2 HT 0.417 1.008 0 + 26141 WT1 9069 TIP3 OH2 OT -0.834 15.9994 0 + 26142 WT1 9069 TIP3 H1 HT 0.417 1.008 0 + 26143 WT1 9069 TIP3 H2 HT 0.417 1.008 0 + 26144 WT1 9070 TIP3 OH2 OT -0.834 15.9994 0 + 26145 WT1 9070 TIP3 H1 HT 0.417 1.008 0 + 26146 WT1 9070 TIP3 H2 HT 0.417 1.008 0 + 26147 WT1 9071 TIP3 OH2 OT -0.834 15.9994 0 + 26148 WT1 9071 TIP3 H1 HT 0.417 1.008 0 + 26149 WT1 9071 TIP3 H2 HT 0.417 1.008 0 + 26150 WT1 9072 TIP3 OH2 OT -0.834 15.9994 0 + 26151 WT1 9072 TIP3 H1 HT 0.417 1.008 0 + 26152 WT1 9072 TIP3 H2 HT 0.417 1.008 0 + 26153 WT1 9073 TIP3 OH2 OT -0.834 15.9994 0 + 26154 WT1 9073 TIP3 H1 HT 0.417 1.008 0 + 26155 WT1 9073 TIP3 H2 HT 0.417 1.008 0 + 26156 WT1 9074 TIP3 OH2 OT -0.834 15.9994 0 + 26157 WT1 9074 TIP3 H1 HT 0.417 1.008 0 + 26158 WT1 9074 TIP3 H2 HT 0.417 1.008 0 + 26159 WT1 9075 TIP3 OH2 OT -0.834 15.9994 0 + 26160 WT1 9075 TIP3 H1 HT 0.417 1.008 0 + 26161 WT1 9075 TIP3 H2 HT 0.417 1.008 0 + 26162 WT1 9076 TIP3 OH2 OT -0.834 15.9994 0 + 26163 WT1 9076 TIP3 H1 HT 0.417 1.008 0 + 26164 WT1 9076 TIP3 H2 HT 0.417 1.008 0 + 26165 WT1 9078 TIP3 OH2 OT -0.834 15.9994 0 + 26166 WT1 9078 TIP3 H1 HT 0.417 1.008 0 + 26167 WT1 9078 TIP3 H2 HT 0.417 1.008 0 + 26168 WT1 9079 TIP3 OH2 OT -0.834 15.9994 0 + 26169 WT1 9079 TIP3 H1 HT 0.417 1.008 0 + 26170 WT1 9079 TIP3 H2 HT 0.417 1.008 0 + 26171 WT1 9080 TIP3 OH2 OT -0.834 15.9994 0 + 26172 WT1 9080 TIP3 H1 HT 0.417 1.008 0 + 26173 WT1 9080 TIP3 H2 HT 0.417 1.008 0 + 26174 WT1 9081 TIP3 OH2 OT -0.834 15.9994 0 + 26175 WT1 9081 TIP3 H1 HT 0.417 1.008 0 + 26176 WT1 9081 TIP3 H2 HT 0.417 1.008 0 + 26177 WT1 9082 TIP3 OH2 OT -0.834 15.9994 0 + 26178 WT1 9082 TIP3 H1 HT 0.417 1.008 0 + 26179 WT1 9082 TIP3 H2 HT 0.417 1.008 0 + 26180 WT1 9083 TIP3 OH2 OT -0.834 15.9994 0 + 26181 WT1 9083 TIP3 H1 HT 0.417 1.008 0 + 26182 WT1 9083 TIP3 H2 HT 0.417 1.008 0 + 26183 WT1 9084 TIP3 OH2 OT -0.834 15.9994 0 + 26184 WT1 9084 TIP3 H1 HT 0.417 1.008 0 + 26185 WT1 9084 TIP3 H2 HT 0.417 1.008 0 + 26186 WT1 9085 TIP3 OH2 OT -0.834 15.9994 0 + 26187 WT1 9085 TIP3 H1 HT 0.417 1.008 0 + 26188 WT1 9085 TIP3 H2 HT 0.417 1.008 0 + 26189 WT1 9086 TIP3 OH2 OT -0.834 15.9994 0 + 26190 WT1 9086 TIP3 H1 HT 0.417 1.008 0 + 26191 WT1 9086 TIP3 H2 HT 0.417 1.008 0 + 26192 WT1 9087 TIP3 OH2 OT -0.834 15.9994 0 + 26193 WT1 9087 TIP3 H1 HT 0.417 1.008 0 + 26194 WT1 9087 TIP3 H2 HT 0.417 1.008 0 + 26195 WT1 9088 TIP3 OH2 OT -0.834 15.9994 0 + 26196 WT1 9088 TIP3 H1 HT 0.417 1.008 0 + 26197 WT1 9088 TIP3 H2 HT 0.417 1.008 0 + 26198 WT1 9089 TIP3 OH2 OT -0.834 15.9994 0 + 26199 WT1 9089 TIP3 H1 HT 0.417 1.008 0 + 26200 WT1 9089 TIP3 H2 HT 0.417 1.008 0 + 26201 WT1 9090 TIP3 OH2 OT -0.834 15.9994 0 + 26202 WT1 9090 TIP3 H1 HT 0.417 1.008 0 + 26203 WT1 9090 TIP3 H2 HT 0.417 1.008 0 + 26204 WT1 9091 TIP3 OH2 OT -0.834 15.9994 0 + 26205 WT1 9091 TIP3 H1 HT 0.417 1.008 0 + 26206 WT1 9091 TIP3 H2 HT 0.417 1.008 0 + 26207 WT1 9092 TIP3 OH2 OT -0.834 15.9994 0 + 26208 WT1 9092 TIP3 H1 HT 0.417 1.008 0 + 26209 WT1 9092 TIP3 H2 HT 0.417 1.008 0 + 26210 WT1 9093 TIP3 OH2 OT -0.834 15.9994 0 + 26211 WT1 9093 TIP3 H1 HT 0.417 1.008 0 + 26212 WT1 9093 TIP3 H2 HT 0.417 1.008 0 + 26213 WT1 9094 TIP3 OH2 OT -0.834 15.9994 0 + 26214 WT1 9094 TIP3 H1 HT 0.417 1.008 0 + 26215 WT1 9094 TIP3 H2 HT 0.417 1.008 0 + 26216 WT1 9095 TIP3 OH2 OT -0.834 15.9994 0 + 26217 WT1 9095 TIP3 H1 HT 0.417 1.008 0 + 26218 WT1 9095 TIP3 H2 HT 0.417 1.008 0 + 26219 WT1 9096 TIP3 OH2 OT -0.834 15.9994 0 + 26220 WT1 9096 TIP3 H1 HT 0.417 1.008 0 + 26221 WT1 9096 TIP3 H2 HT 0.417 1.008 0 + 26222 WT1 9097 TIP3 OH2 OT -0.834 15.9994 0 + 26223 WT1 9097 TIP3 H1 HT 0.417 1.008 0 + 26224 WT1 9097 TIP3 H2 HT 0.417 1.008 0 + 26225 WT1 9098 TIP3 OH2 OT -0.834 15.9994 0 + 26226 WT1 9098 TIP3 H1 HT 0.417 1.008 0 + 26227 WT1 9098 TIP3 H2 HT 0.417 1.008 0 + 26228 WT1 9099 TIP3 OH2 OT -0.834 15.9994 0 + 26229 WT1 9099 TIP3 H1 HT 0.417 1.008 0 + 26230 WT1 9099 TIP3 H2 HT 0.417 1.008 0 + 26231 WT1 9100 TIP3 OH2 OT -0.834 15.9994 0 + 26232 WT1 9100 TIP3 H1 HT 0.417 1.008 0 + 26233 WT1 9100 TIP3 H2 HT 0.417 1.008 0 + 26234 WT1 9101 TIP3 OH2 OT -0.834 15.9994 0 + 26235 WT1 9101 TIP3 H1 HT 0.417 1.008 0 + 26236 WT1 9101 TIP3 H2 HT 0.417 1.008 0 + 26237 WT1 9102 TIP3 OH2 OT -0.834 15.9994 0 + 26238 WT1 9102 TIP3 H1 HT 0.417 1.008 0 + 26239 WT1 9102 TIP3 H2 HT 0.417 1.008 0 + 26240 WT1 9103 TIP3 OH2 OT -0.834 15.9994 0 + 26241 WT1 9103 TIP3 H1 HT 0.417 1.008 0 + 26242 WT1 9103 TIP3 H2 HT 0.417 1.008 0 + 26243 WT1 9104 TIP3 OH2 OT -0.834 15.9994 0 + 26244 WT1 9104 TIP3 H1 HT 0.417 1.008 0 + 26245 WT1 9104 TIP3 H2 HT 0.417 1.008 0 + 26246 WT1 9105 TIP3 OH2 OT -0.834 15.9994 0 + 26247 WT1 9105 TIP3 H1 HT 0.417 1.008 0 + 26248 WT1 9105 TIP3 H2 HT 0.417 1.008 0 + 26249 WT1 9106 TIP3 OH2 OT -0.834 15.9994 0 + 26250 WT1 9106 TIP3 H1 HT 0.417 1.008 0 + 26251 WT1 9106 TIP3 H2 HT 0.417 1.008 0 + 26252 WT1 9107 TIP3 OH2 OT -0.834 15.9994 0 + 26253 WT1 9107 TIP3 H1 HT 0.417 1.008 0 + 26254 WT1 9107 TIP3 H2 HT 0.417 1.008 0 + 26255 WT1 9108 TIP3 OH2 OT -0.834 15.9994 0 + 26256 WT1 9108 TIP3 H1 HT 0.417 1.008 0 + 26257 WT1 9108 TIP3 H2 HT 0.417 1.008 0 + 26258 WT1 9109 TIP3 OH2 OT -0.834 15.9994 0 + 26259 WT1 9109 TIP3 H1 HT 0.417 1.008 0 + 26260 WT1 9109 TIP3 H2 HT 0.417 1.008 0 + 26261 WT1 9110 TIP3 OH2 OT -0.834 15.9994 0 + 26262 WT1 9110 TIP3 H1 HT 0.417 1.008 0 + 26263 WT1 9110 TIP3 H2 HT 0.417 1.008 0 + 26264 WT1 9111 TIP3 OH2 OT -0.834 15.9994 0 + 26265 WT1 9111 TIP3 H1 HT 0.417 1.008 0 + 26266 WT1 9111 TIP3 H2 HT 0.417 1.008 0 + 26267 WT1 9112 TIP3 OH2 OT -0.834 15.9994 0 + 26268 WT1 9112 TIP3 H1 HT 0.417 1.008 0 + 26269 WT1 9112 TIP3 H2 HT 0.417 1.008 0 + 26270 WT1 9113 TIP3 OH2 OT -0.834 15.9994 0 + 26271 WT1 9113 TIP3 H1 HT 0.417 1.008 0 + 26272 WT1 9113 TIP3 H2 HT 0.417 1.008 0 + 26273 WT1 9114 TIP3 OH2 OT -0.834 15.9994 0 + 26274 WT1 9114 TIP3 H1 HT 0.417 1.008 0 + 26275 WT1 9114 TIP3 H2 HT 0.417 1.008 0 + 26276 WT1 9115 TIP3 OH2 OT -0.834 15.9994 0 + 26277 WT1 9115 TIP3 H1 HT 0.417 1.008 0 + 26278 WT1 9115 TIP3 H2 HT 0.417 1.008 0 + 26279 WT1 9116 TIP3 OH2 OT -0.834 15.9994 0 + 26280 WT1 9116 TIP3 H1 HT 0.417 1.008 0 + 26281 WT1 9116 TIP3 H2 HT 0.417 1.008 0 + 26282 WT1 9117 TIP3 OH2 OT -0.834 15.9994 0 + 26283 WT1 9117 TIP3 H1 HT 0.417 1.008 0 + 26284 WT1 9117 TIP3 H2 HT 0.417 1.008 0 + 26285 WT1 9118 TIP3 OH2 OT -0.834 15.9994 0 + 26286 WT1 9118 TIP3 H1 HT 0.417 1.008 0 + 26287 WT1 9118 TIP3 H2 HT 0.417 1.008 0 + 26288 WT1 9119 TIP3 OH2 OT -0.834 15.9994 0 + 26289 WT1 9119 TIP3 H1 HT 0.417 1.008 0 + 26290 WT1 9119 TIP3 H2 HT 0.417 1.008 0 + 26291 WT1 9120 TIP3 OH2 OT -0.834 15.9994 0 + 26292 WT1 9120 TIP3 H1 HT 0.417 1.008 0 + 26293 WT1 9120 TIP3 H2 HT 0.417 1.008 0 + 26294 WT1 9121 TIP3 OH2 OT -0.834 15.9994 0 + 26295 WT1 9121 TIP3 H1 HT 0.417 1.008 0 + 26296 WT1 9121 TIP3 H2 HT 0.417 1.008 0 + 26297 WT1 9122 TIP3 OH2 OT -0.834 15.9994 0 + 26298 WT1 9122 TIP3 H1 HT 0.417 1.008 0 + 26299 WT1 9122 TIP3 H2 HT 0.417 1.008 0 + 26300 WT1 9123 TIP3 OH2 OT -0.834 15.9994 0 + 26301 WT1 9123 TIP3 H1 HT 0.417 1.008 0 + 26302 WT1 9123 TIP3 H2 HT 0.417 1.008 0 + 26303 WT1 9124 TIP3 OH2 OT -0.834 15.9994 0 + 26304 WT1 9124 TIP3 H1 HT 0.417 1.008 0 + 26305 WT1 9124 TIP3 H2 HT 0.417 1.008 0 + 26306 WT1 9125 TIP3 OH2 OT -0.834 15.9994 0 + 26307 WT1 9125 TIP3 H1 HT 0.417 1.008 0 + 26308 WT1 9125 TIP3 H2 HT 0.417 1.008 0 + 26309 WT1 9126 TIP3 OH2 OT -0.834 15.9994 0 + 26310 WT1 9126 TIP3 H1 HT 0.417 1.008 0 + 26311 WT1 9126 TIP3 H2 HT 0.417 1.008 0 + 26312 WT1 9127 TIP3 OH2 OT -0.834 15.9994 0 + 26313 WT1 9127 TIP3 H1 HT 0.417 1.008 0 + 26314 WT1 9127 TIP3 H2 HT 0.417 1.008 0 + 26315 WT1 9128 TIP3 OH2 OT -0.834 15.9994 0 + 26316 WT1 9128 TIP3 H1 HT 0.417 1.008 0 + 26317 WT1 9128 TIP3 H2 HT 0.417 1.008 0 + 26318 WT1 9129 TIP3 OH2 OT -0.834 15.9994 0 + 26319 WT1 9129 TIP3 H1 HT 0.417 1.008 0 + 26320 WT1 9129 TIP3 H2 HT 0.417 1.008 0 + 26321 WT1 9130 TIP3 OH2 OT -0.834 15.9994 0 + 26322 WT1 9130 TIP3 H1 HT 0.417 1.008 0 + 26323 WT1 9130 TIP3 H2 HT 0.417 1.008 0 + 26324 WT1 9131 TIP3 OH2 OT -0.834 15.9994 0 + 26325 WT1 9131 TIP3 H1 HT 0.417 1.008 0 + 26326 WT1 9131 TIP3 H2 HT 0.417 1.008 0 + 26327 WT1 9132 TIP3 OH2 OT -0.834 15.9994 0 + 26328 WT1 9132 TIP3 H1 HT 0.417 1.008 0 + 26329 WT1 9132 TIP3 H2 HT 0.417 1.008 0 + 26330 WT1 9134 TIP3 OH2 OT -0.834 15.9994 0 + 26331 WT1 9134 TIP3 H1 HT 0.417 1.008 0 + 26332 WT1 9134 TIP3 H2 HT 0.417 1.008 0 + 26333 WT1 9135 TIP3 OH2 OT -0.834 15.9994 0 + 26334 WT1 9135 TIP3 H1 HT 0.417 1.008 0 + 26335 WT1 9135 TIP3 H2 HT 0.417 1.008 0 + 26336 WT1 9136 TIP3 OH2 OT -0.834 15.9994 0 + 26337 WT1 9136 TIP3 H1 HT 0.417 1.008 0 + 26338 WT1 9136 TIP3 H2 HT 0.417 1.008 0 + 26339 WT1 9138 TIP3 OH2 OT -0.834 15.9994 0 + 26340 WT1 9138 TIP3 H1 HT 0.417 1.008 0 + 26341 WT1 9138 TIP3 H2 HT 0.417 1.008 0 + 26342 WT1 9139 TIP3 OH2 OT -0.834 15.9994 0 + 26343 WT1 9139 TIP3 H1 HT 0.417 1.008 0 + 26344 WT1 9139 TIP3 H2 HT 0.417 1.008 0 + 26345 WT1 9140 TIP3 OH2 OT -0.834 15.9994 0 + 26346 WT1 9140 TIP3 H1 HT 0.417 1.008 0 + 26347 WT1 9140 TIP3 H2 HT 0.417 1.008 0 + 26348 WT1 9141 TIP3 OH2 OT -0.834 15.9994 0 + 26349 WT1 9141 TIP3 H1 HT 0.417 1.008 0 + 26350 WT1 9141 TIP3 H2 HT 0.417 1.008 0 + 26351 WT1 9142 TIP3 OH2 OT -0.834 15.9994 0 + 26352 WT1 9142 TIP3 H1 HT 0.417 1.008 0 + 26353 WT1 9142 TIP3 H2 HT 0.417 1.008 0 + 26354 WT1 9144 TIP3 OH2 OT -0.834 15.9994 0 + 26355 WT1 9144 TIP3 H1 HT 0.417 1.008 0 + 26356 WT1 9144 TIP3 H2 HT 0.417 1.008 0 + 26357 WT1 9145 TIP3 OH2 OT -0.834 15.9994 0 + 26358 WT1 9145 TIP3 H1 HT 0.417 1.008 0 + 26359 WT1 9145 TIP3 H2 HT 0.417 1.008 0 + 26360 WT1 9146 TIP3 OH2 OT -0.834 15.9994 0 + 26361 WT1 9146 TIP3 H1 HT 0.417 1.008 0 + 26362 WT1 9146 TIP3 H2 HT 0.417 1.008 0 + 26363 WT1 9147 TIP3 OH2 OT -0.834 15.9994 0 + 26364 WT1 9147 TIP3 H1 HT 0.417 1.008 0 + 26365 WT1 9147 TIP3 H2 HT 0.417 1.008 0 + 26366 WT1 9148 TIP3 OH2 OT -0.834 15.9994 0 + 26367 WT1 9148 TIP3 H1 HT 0.417 1.008 0 + 26368 WT1 9148 TIP3 H2 HT 0.417 1.008 0 + 26369 WT1 9149 TIP3 OH2 OT -0.834 15.9994 0 + 26370 WT1 9149 TIP3 H1 HT 0.417 1.008 0 + 26371 WT1 9149 TIP3 H2 HT 0.417 1.008 0 + 26372 WT1 9150 TIP3 OH2 OT -0.834 15.9994 0 + 26373 WT1 9150 TIP3 H1 HT 0.417 1.008 0 + 26374 WT1 9150 TIP3 H2 HT 0.417 1.008 0 + 26375 WT1 9152 TIP3 OH2 OT -0.834 15.9994 0 + 26376 WT1 9152 TIP3 H1 HT 0.417 1.008 0 + 26377 WT1 9152 TIP3 H2 HT 0.417 1.008 0 + 26378 WT1 9153 TIP3 OH2 OT -0.834 15.9994 0 + 26379 WT1 9153 TIP3 H1 HT 0.417 1.008 0 + 26380 WT1 9153 TIP3 H2 HT 0.417 1.008 0 + 26381 WT1 9154 TIP3 OH2 OT -0.834 15.9994 0 + 26382 WT1 9154 TIP3 H1 HT 0.417 1.008 0 + 26383 WT1 9154 TIP3 H2 HT 0.417 1.008 0 + 26384 WT1 9155 TIP3 OH2 OT -0.834 15.9994 0 + 26385 WT1 9155 TIP3 H1 HT 0.417 1.008 0 + 26386 WT1 9155 TIP3 H2 HT 0.417 1.008 0 + 26387 WT1 9156 TIP3 OH2 OT -0.834 15.9994 0 + 26388 WT1 9156 TIP3 H1 HT 0.417 1.008 0 + 26389 WT1 9156 TIP3 H2 HT 0.417 1.008 0 + 26390 WT1 9157 TIP3 OH2 OT -0.834 15.9994 0 + 26391 WT1 9157 TIP3 H1 HT 0.417 1.008 0 + 26392 WT1 9157 TIP3 H2 HT 0.417 1.008 0 + 26393 WT1 9158 TIP3 OH2 OT -0.834 15.9994 0 + 26394 WT1 9158 TIP3 H1 HT 0.417 1.008 0 + 26395 WT1 9158 TIP3 H2 HT 0.417 1.008 0 + 26396 WT1 9159 TIP3 OH2 OT -0.834 15.9994 0 + 26397 WT1 9159 TIP3 H1 HT 0.417 1.008 0 + 26398 WT1 9159 TIP3 H2 HT 0.417 1.008 0 + 26399 WT1 9160 TIP3 OH2 OT -0.834 15.9994 0 + 26400 WT1 9160 TIP3 H1 HT 0.417 1.008 0 + 26401 WT1 9160 TIP3 H2 HT 0.417 1.008 0 + 26402 WT1 9161 TIP3 OH2 OT -0.834 15.9994 0 + 26403 WT1 9161 TIP3 H1 HT 0.417 1.008 0 + 26404 WT1 9161 TIP3 H2 HT 0.417 1.008 0 + 26405 WT1 9162 TIP3 OH2 OT -0.834 15.9994 0 + 26406 WT1 9162 TIP3 H1 HT 0.417 1.008 0 + 26407 WT1 9162 TIP3 H2 HT 0.417 1.008 0 + 26408 WT1 9163 TIP3 OH2 OT -0.834 15.9994 0 + 26409 WT1 9163 TIP3 H1 HT 0.417 1.008 0 + 26410 WT1 9163 TIP3 H2 HT 0.417 1.008 0 + 26411 WT1 9164 TIP3 OH2 OT -0.834 15.9994 0 + 26412 WT1 9164 TIP3 H1 HT 0.417 1.008 0 + 26413 WT1 9164 TIP3 H2 HT 0.417 1.008 0 + 26414 WT1 9165 TIP3 OH2 OT -0.834 15.9994 0 + 26415 WT1 9165 TIP3 H1 HT 0.417 1.008 0 + 26416 WT1 9165 TIP3 H2 HT 0.417 1.008 0 + 26417 WT1 9166 TIP3 OH2 OT -0.834 15.9994 0 + 26418 WT1 9166 TIP3 H1 HT 0.417 1.008 0 + 26419 WT1 9166 TIP3 H2 HT 0.417 1.008 0 + 26420 WT1 9167 TIP3 OH2 OT -0.834 15.9994 0 + 26421 WT1 9167 TIP3 H1 HT 0.417 1.008 0 + 26422 WT1 9167 TIP3 H2 HT 0.417 1.008 0 + 26423 WT1 9168 TIP3 OH2 OT -0.834 15.9994 0 + 26424 WT1 9168 TIP3 H1 HT 0.417 1.008 0 + 26425 WT1 9168 TIP3 H2 HT 0.417 1.008 0 + 26426 WT1 9169 TIP3 OH2 OT -0.834 15.9994 0 + 26427 WT1 9169 TIP3 H1 HT 0.417 1.008 0 + 26428 WT1 9169 TIP3 H2 HT 0.417 1.008 0 + 26429 WT1 9170 TIP3 OH2 OT -0.834 15.9994 0 + 26430 WT1 9170 TIP3 H1 HT 0.417 1.008 0 + 26431 WT1 9170 TIP3 H2 HT 0.417 1.008 0 + 26432 WT1 9171 TIP3 OH2 OT -0.834 15.9994 0 + 26433 WT1 9171 TIP3 H1 HT 0.417 1.008 0 + 26434 WT1 9171 TIP3 H2 HT 0.417 1.008 0 + 26435 WT1 9172 TIP3 OH2 OT -0.834 15.9994 0 + 26436 WT1 9172 TIP3 H1 HT 0.417 1.008 0 + 26437 WT1 9172 TIP3 H2 HT 0.417 1.008 0 + 26438 WT1 9173 TIP3 OH2 OT -0.834 15.9994 0 + 26439 WT1 9173 TIP3 H1 HT 0.417 1.008 0 + 26440 WT1 9173 TIP3 H2 HT 0.417 1.008 0 + 26441 WT1 9174 TIP3 OH2 OT -0.834 15.9994 0 + 26442 WT1 9174 TIP3 H1 HT 0.417 1.008 0 + 26443 WT1 9174 TIP3 H2 HT 0.417 1.008 0 + 26444 WT1 9175 TIP3 OH2 OT -0.834 15.9994 0 + 26445 WT1 9175 TIP3 H1 HT 0.417 1.008 0 + 26446 WT1 9175 TIP3 H2 HT 0.417 1.008 0 + 26447 WT1 9176 TIP3 OH2 OT -0.834 15.9994 0 + 26448 WT1 9176 TIP3 H1 HT 0.417 1.008 0 + 26449 WT1 9176 TIP3 H2 HT 0.417 1.008 0 + 26450 WT1 9177 TIP3 OH2 OT -0.834 15.9994 0 + 26451 WT1 9177 TIP3 H1 HT 0.417 1.008 0 + 26452 WT1 9177 TIP3 H2 HT 0.417 1.008 0 + 26453 WT1 9178 TIP3 OH2 OT -0.834 15.9994 0 + 26454 WT1 9178 TIP3 H1 HT 0.417 1.008 0 + 26455 WT1 9178 TIP3 H2 HT 0.417 1.008 0 + 26456 WT1 9179 TIP3 OH2 OT -0.834 15.9994 0 + 26457 WT1 9179 TIP3 H1 HT 0.417 1.008 0 + 26458 WT1 9179 TIP3 H2 HT 0.417 1.008 0 + 26459 WT1 9180 TIP3 OH2 OT -0.834 15.9994 0 + 26460 WT1 9180 TIP3 H1 HT 0.417 1.008 0 + 26461 WT1 9180 TIP3 H2 HT 0.417 1.008 0 + 26462 WT1 9181 TIP3 OH2 OT -0.834 15.9994 0 + 26463 WT1 9181 TIP3 H1 HT 0.417 1.008 0 + 26464 WT1 9181 TIP3 H2 HT 0.417 1.008 0 + 26465 WT1 9182 TIP3 OH2 OT -0.834 15.9994 0 + 26466 WT1 9182 TIP3 H1 HT 0.417 1.008 0 + 26467 WT1 9182 TIP3 H2 HT 0.417 1.008 0 + 26468 WT1 9183 TIP3 OH2 OT -0.834 15.9994 0 + 26469 WT1 9183 TIP3 H1 HT 0.417 1.008 0 + 26470 WT1 9183 TIP3 H2 HT 0.417 1.008 0 + 26471 WT1 9184 TIP3 OH2 OT -0.834 15.9994 0 + 26472 WT1 9184 TIP3 H1 HT 0.417 1.008 0 + 26473 WT1 9184 TIP3 H2 HT 0.417 1.008 0 + 26474 WT1 9185 TIP3 OH2 OT -0.834 15.9994 0 + 26475 WT1 9185 TIP3 H1 HT 0.417 1.008 0 + 26476 WT1 9185 TIP3 H2 HT 0.417 1.008 0 + 26477 WT1 9186 TIP3 OH2 OT -0.834 15.9994 0 + 26478 WT1 9186 TIP3 H1 HT 0.417 1.008 0 + 26479 WT1 9186 TIP3 H2 HT 0.417 1.008 0 + 26480 WT1 9187 TIP3 OH2 OT -0.834 15.9994 0 + 26481 WT1 9187 TIP3 H1 HT 0.417 1.008 0 + 26482 WT1 9187 TIP3 H2 HT 0.417 1.008 0 + 26483 WT1 9188 TIP3 OH2 OT -0.834 15.9994 0 + 26484 WT1 9188 TIP3 H1 HT 0.417 1.008 0 + 26485 WT1 9188 TIP3 H2 HT 0.417 1.008 0 + 26486 WT1 9189 TIP3 OH2 OT -0.834 15.9994 0 + 26487 WT1 9189 TIP3 H1 HT 0.417 1.008 0 + 26488 WT1 9189 TIP3 H2 HT 0.417 1.008 0 + 26489 WT1 9190 TIP3 OH2 OT -0.834 15.9994 0 + 26490 WT1 9190 TIP3 H1 HT 0.417 1.008 0 + 26491 WT1 9190 TIP3 H2 HT 0.417 1.008 0 + 26492 WT1 9191 TIP3 OH2 OT -0.834 15.9994 0 + 26493 WT1 9191 TIP3 H1 HT 0.417 1.008 0 + 26494 WT1 9191 TIP3 H2 HT 0.417 1.008 0 + 26495 WT1 9192 TIP3 OH2 OT -0.834 15.9994 0 + 26496 WT1 9192 TIP3 H1 HT 0.417 1.008 0 + 26497 WT1 9192 TIP3 H2 HT 0.417 1.008 0 + 26498 WT1 9193 TIP3 OH2 OT -0.834 15.9994 0 + 26499 WT1 9193 TIP3 H1 HT 0.417 1.008 0 + 26500 WT1 9193 TIP3 H2 HT 0.417 1.008 0 + 26501 WT1 9194 TIP3 OH2 OT -0.834 15.9994 0 + 26502 WT1 9194 TIP3 H1 HT 0.417 1.008 0 + 26503 WT1 9194 TIP3 H2 HT 0.417 1.008 0 + 26504 WT1 9195 TIP3 OH2 OT -0.834 15.9994 0 + 26505 WT1 9195 TIP3 H1 HT 0.417 1.008 0 + 26506 WT1 9195 TIP3 H2 HT 0.417 1.008 0 + 26507 WT1 9196 TIP3 OH2 OT -0.834 15.9994 0 + 26508 WT1 9196 TIP3 H1 HT 0.417 1.008 0 + 26509 WT1 9196 TIP3 H2 HT 0.417 1.008 0 + 26510 WT1 9197 TIP3 OH2 OT -0.834 15.9994 0 + 26511 WT1 9197 TIP3 H1 HT 0.417 1.008 0 + 26512 WT1 9197 TIP3 H2 HT 0.417 1.008 0 + 26513 WT1 9198 TIP3 OH2 OT -0.834 15.9994 0 + 26514 WT1 9198 TIP3 H1 HT 0.417 1.008 0 + 26515 WT1 9198 TIP3 H2 HT 0.417 1.008 0 + 26516 WT1 9199 TIP3 OH2 OT -0.834 15.9994 0 + 26517 WT1 9199 TIP3 H1 HT 0.417 1.008 0 + 26518 WT1 9199 TIP3 H2 HT 0.417 1.008 0 + 26519 WT1 9200 TIP3 OH2 OT -0.834 15.9994 0 + 26520 WT1 9200 TIP3 H1 HT 0.417 1.008 0 + 26521 WT1 9200 TIP3 H2 HT 0.417 1.008 0 + 26522 WT1 9201 TIP3 OH2 OT -0.834 15.9994 0 + 26523 WT1 9201 TIP3 H1 HT 0.417 1.008 0 + 26524 WT1 9201 TIP3 H2 HT 0.417 1.008 0 + 26525 WT1 9202 TIP3 OH2 OT -0.834 15.9994 0 + 26526 WT1 9202 TIP3 H1 HT 0.417 1.008 0 + 26527 WT1 9202 TIP3 H2 HT 0.417 1.008 0 + 26528 WT1 9203 TIP3 OH2 OT -0.834 15.9994 0 + 26529 WT1 9203 TIP3 H1 HT 0.417 1.008 0 + 26530 WT1 9203 TIP3 H2 HT 0.417 1.008 0 + 26531 WT1 9204 TIP3 OH2 OT -0.834 15.9994 0 + 26532 WT1 9204 TIP3 H1 HT 0.417 1.008 0 + 26533 WT1 9204 TIP3 H2 HT 0.417 1.008 0 + 26534 WT1 9205 TIP3 OH2 OT -0.834 15.9994 0 + 26535 WT1 9205 TIP3 H1 HT 0.417 1.008 0 + 26536 WT1 9205 TIP3 H2 HT 0.417 1.008 0 + 26537 WT1 9206 TIP3 OH2 OT -0.834 15.9994 0 + 26538 WT1 9206 TIP3 H1 HT 0.417 1.008 0 + 26539 WT1 9206 TIP3 H2 HT 0.417 1.008 0 + 26540 WT1 9207 TIP3 OH2 OT -0.834 15.9994 0 + 26541 WT1 9207 TIP3 H1 HT 0.417 1.008 0 + 26542 WT1 9207 TIP3 H2 HT 0.417 1.008 0 + 26543 WT1 9209 TIP3 OH2 OT -0.834 15.9994 0 + 26544 WT1 9209 TIP3 H1 HT 0.417 1.008 0 + 26545 WT1 9209 TIP3 H2 HT 0.417 1.008 0 + 26546 WT1 9210 TIP3 OH2 OT -0.834 15.9994 0 + 26547 WT1 9210 TIP3 H1 HT 0.417 1.008 0 + 26548 WT1 9210 TIP3 H2 HT 0.417 1.008 0 + 26549 WT1 9211 TIP3 OH2 OT -0.834 15.9994 0 + 26550 WT1 9211 TIP3 H1 HT 0.417 1.008 0 + 26551 WT1 9211 TIP3 H2 HT 0.417 1.008 0 + 26552 WT1 9212 TIP3 OH2 OT -0.834 15.9994 0 + 26553 WT1 9212 TIP3 H1 HT 0.417 1.008 0 + 26554 WT1 9212 TIP3 H2 HT 0.417 1.008 0 + 26555 WT1 9213 TIP3 OH2 OT -0.834 15.9994 0 + 26556 WT1 9213 TIP3 H1 HT 0.417 1.008 0 + 26557 WT1 9213 TIP3 H2 HT 0.417 1.008 0 + 26558 WT1 9214 TIP3 OH2 OT -0.834 15.9994 0 + 26559 WT1 9214 TIP3 H1 HT 0.417 1.008 0 + 26560 WT1 9214 TIP3 H2 HT 0.417 1.008 0 + 26561 WT1 9215 TIP3 OH2 OT -0.834 15.9994 0 + 26562 WT1 9215 TIP3 H1 HT 0.417 1.008 0 + 26563 WT1 9215 TIP3 H2 HT 0.417 1.008 0 + 26564 WT1 9216 TIP3 OH2 OT -0.834 15.9994 0 + 26565 WT1 9216 TIP3 H1 HT 0.417 1.008 0 + 26566 WT1 9216 TIP3 H2 HT 0.417 1.008 0 + 26567 WT1 9217 TIP3 OH2 OT -0.834 15.9994 0 + 26568 WT1 9217 TIP3 H1 HT 0.417 1.008 0 + 26569 WT1 9217 TIP3 H2 HT 0.417 1.008 0 + 26570 WT1 9218 TIP3 OH2 OT -0.834 15.9994 0 + 26571 WT1 9218 TIP3 H1 HT 0.417 1.008 0 + 26572 WT1 9218 TIP3 H2 HT 0.417 1.008 0 + 26573 WT1 9219 TIP3 OH2 OT -0.834 15.9994 0 + 26574 WT1 9219 TIP3 H1 HT 0.417 1.008 0 + 26575 WT1 9219 TIP3 H2 HT 0.417 1.008 0 + 26576 WT1 9220 TIP3 OH2 OT -0.834 15.9994 0 + 26577 WT1 9220 TIP3 H1 HT 0.417 1.008 0 + 26578 WT1 9220 TIP3 H2 HT 0.417 1.008 0 + 26579 WT1 9221 TIP3 OH2 OT -0.834 15.9994 0 + 26580 WT1 9221 TIP3 H1 HT 0.417 1.008 0 + 26581 WT1 9221 TIP3 H2 HT 0.417 1.008 0 + 26582 WT1 9222 TIP3 OH2 OT -0.834 15.9994 0 + 26583 WT1 9222 TIP3 H1 HT 0.417 1.008 0 + 26584 WT1 9222 TIP3 H2 HT 0.417 1.008 0 + 26585 WT1 9223 TIP3 OH2 OT -0.834 15.9994 0 + 26586 WT1 9223 TIP3 H1 HT 0.417 1.008 0 + 26587 WT1 9223 TIP3 H2 HT 0.417 1.008 0 + 26588 WT1 9224 TIP3 OH2 OT -0.834 15.9994 0 + 26589 WT1 9224 TIP3 H1 HT 0.417 1.008 0 + 26590 WT1 9224 TIP3 H2 HT 0.417 1.008 0 + 26591 WT1 9225 TIP3 OH2 OT -0.834 15.9994 0 + 26592 WT1 9225 TIP3 H1 HT 0.417 1.008 0 + 26593 WT1 9225 TIP3 H2 HT 0.417 1.008 0 + 26594 WT1 9226 TIP3 OH2 OT -0.834 15.9994 0 + 26595 WT1 9226 TIP3 H1 HT 0.417 1.008 0 + 26596 WT1 9226 TIP3 H2 HT 0.417 1.008 0 + 26597 WT1 9227 TIP3 OH2 OT -0.834 15.9994 0 + 26598 WT1 9227 TIP3 H1 HT 0.417 1.008 0 + 26599 WT1 9227 TIP3 H2 HT 0.417 1.008 0 + 26600 WT1 9228 TIP3 OH2 OT -0.834 15.9994 0 + 26601 WT1 9228 TIP3 H1 HT 0.417 1.008 0 + 26602 WT1 9228 TIP3 H2 HT 0.417 1.008 0 + 26603 WT1 9229 TIP3 OH2 OT -0.834 15.9994 0 + 26604 WT1 9229 TIP3 H1 HT 0.417 1.008 0 + 26605 WT1 9229 TIP3 H2 HT 0.417 1.008 0 + 26606 WT1 9230 TIP3 OH2 OT -0.834 15.9994 0 + 26607 WT1 9230 TIP3 H1 HT 0.417 1.008 0 + 26608 WT1 9230 TIP3 H2 HT 0.417 1.008 0 + 26609 WT1 9231 TIP3 OH2 OT -0.834 15.9994 0 + 26610 WT1 9231 TIP3 H1 HT 0.417 1.008 0 + 26611 WT1 9231 TIP3 H2 HT 0.417 1.008 0 + 26612 WT1 9232 TIP3 OH2 OT -0.834 15.9994 0 + 26613 WT1 9232 TIP3 H1 HT 0.417 1.008 0 + 26614 WT1 9232 TIP3 H2 HT 0.417 1.008 0 + 26615 WT1 9233 TIP3 OH2 OT -0.834 15.9994 0 + 26616 WT1 9233 TIP3 H1 HT 0.417 1.008 0 + 26617 WT1 9233 TIP3 H2 HT 0.417 1.008 0 + 26618 WT1 9234 TIP3 OH2 OT -0.834 15.9994 0 + 26619 WT1 9234 TIP3 H1 HT 0.417 1.008 0 + 26620 WT1 9234 TIP3 H2 HT 0.417 1.008 0 + 26621 WT1 9235 TIP3 OH2 OT -0.834 15.9994 0 + 26622 WT1 9235 TIP3 H1 HT 0.417 1.008 0 + 26623 WT1 9235 TIP3 H2 HT 0.417 1.008 0 + 26624 WT1 9236 TIP3 OH2 OT -0.834 15.9994 0 + 26625 WT1 9236 TIP3 H1 HT 0.417 1.008 0 + 26626 WT1 9236 TIP3 H2 HT 0.417 1.008 0 + 26627 WT1 9237 TIP3 OH2 OT -0.834 15.9994 0 + 26628 WT1 9237 TIP3 H1 HT 0.417 1.008 0 + 26629 WT1 9237 TIP3 H2 HT 0.417 1.008 0 + 26630 WT1 9238 TIP3 OH2 OT -0.834 15.9994 0 + 26631 WT1 9238 TIP3 H1 HT 0.417 1.008 0 + 26632 WT1 9238 TIP3 H2 HT 0.417 1.008 0 + 26633 WT1 9239 TIP3 OH2 OT -0.834 15.9994 0 + 26634 WT1 9239 TIP3 H1 HT 0.417 1.008 0 + 26635 WT1 9239 TIP3 H2 HT 0.417 1.008 0 + 26636 WT1 9240 TIP3 OH2 OT -0.834 15.9994 0 + 26637 WT1 9240 TIP3 H1 HT 0.417 1.008 0 + 26638 WT1 9240 TIP3 H2 HT 0.417 1.008 0 + 26639 WT1 9241 TIP3 OH2 OT -0.834 15.9994 0 + 26640 WT1 9241 TIP3 H1 HT 0.417 1.008 0 + 26641 WT1 9241 TIP3 H2 HT 0.417 1.008 0 + 26642 WT1 9243 TIP3 OH2 OT -0.834 15.9994 0 + 26643 WT1 9243 TIP3 H1 HT 0.417 1.008 0 + 26644 WT1 9243 TIP3 H2 HT 0.417 1.008 0 + 26645 WT1 9244 TIP3 OH2 OT -0.834 15.9994 0 + 26646 WT1 9244 TIP3 H1 HT 0.417 1.008 0 + 26647 WT1 9244 TIP3 H2 HT 0.417 1.008 0 + 26648 WT1 9245 TIP3 OH2 OT -0.834 15.9994 0 + 26649 WT1 9245 TIP3 H1 HT 0.417 1.008 0 + 26650 WT1 9245 TIP3 H2 HT 0.417 1.008 0 + 26651 WT1 9246 TIP3 OH2 OT -0.834 15.9994 0 + 26652 WT1 9246 TIP3 H1 HT 0.417 1.008 0 + 26653 WT1 9246 TIP3 H2 HT 0.417 1.008 0 + 26654 WT1 9247 TIP3 OH2 OT -0.834 15.9994 0 + 26655 WT1 9247 TIP3 H1 HT 0.417 1.008 0 + 26656 WT1 9247 TIP3 H2 HT 0.417 1.008 0 + 26657 WT1 9248 TIP3 OH2 OT -0.834 15.9994 0 + 26658 WT1 9248 TIP3 H1 HT 0.417 1.008 0 + 26659 WT1 9248 TIP3 H2 HT 0.417 1.008 0 + 26660 WT1 9249 TIP3 OH2 OT -0.834 15.9994 0 + 26661 WT1 9249 TIP3 H1 HT 0.417 1.008 0 + 26662 WT1 9249 TIP3 H2 HT 0.417 1.008 0 + 26663 WT1 9250 TIP3 OH2 OT -0.834 15.9994 0 + 26664 WT1 9250 TIP3 H1 HT 0.417 1.008 0 + 26665 WT1 9250 TIP3 H2 HT 0.417 1.008 0 + 26666 WT1 9251 TIP3 OH2 OT -0.834 15.9994 0 + 26667 WT1 9251 TIP3 H1 HT 0.417 1.008 0 + 26668 WT1 9251 TIP3 H2 HT 0.417 1.008 0 + 26669 WT1 9252 TIP3 OH2 OT -0.834 15.9994 0 + 26670 WT1 9252 TIP3 H1 HT 0.417 1.008 0 + 26671 WT1 9252 TIP3 H2 HT 0.417 1.008 0 + 26672 WT1 9253 TIP3 OH2 OT -0.834 15.9994 0 + 26673 WT1 9253 TIP3 H1 HT 0.417 1.008 0 + 26674 WT1 9253 TIP3 H2 HT 0.417 1.008 0 + 26675 WT1 9254 TIP3 OH2 OT -0.834 15.9994 0 + 26676 WT1 9254 TIP3 H1 HT 0.417 1.008 0 + 26677 WT1 9254 TIP3 H2 HT 0.417 1.008 0 + 26678 WT1 9255 TIP3 OH2 OT -0.834 15.9994 0 + 26679 WT1 9255 TIP3 H1 HT 0.417 1.008 0 + 26680 WT1 9255 TIP3 H2 HT 0.417 1.008 0 + 26681 WT1 9256 TIP3 OH2 OT -0.834 15.9994 0 + 26682 WT1 9256 TIP3 H1 HT 0.417 1.008 0 + 26683 WT1 9256 TIP3 H2 HT 0.417 1.008 0 + 26684 WT1 9257 TIP3 OH2 OT -0.834 15.9994 0 + 26685 WT1 9257 TIP3 H1 HT 0.417 1.008 0 + 26686 WT1 9257 TIP3 H2 HT 0.417 1.008 0 + 26687 WT1 9258 TIP3 OH2 OT -0.834 15.9994 0 + 26688 WT1 9258 TIP3 H1 HT 0.417 1.008 0 + 26689 WT1 9258 TIP3 H2 HT 0.417 1.008 0 + 26690 WT1 9259 TIP3 OH2 OT -0.834 15.9994 0 + 26691 WT1 9259 TIP3 H1 HT 0.417 1.008 0 + 26692 WT1 9259 TIP3 H2 HT 0.417 1.008 0 + 26693 WT1 9260 TIP3 OH2 OT -0.834 15.9994 0 + 26694 WT1 9260 TIP3 H1 HT 0.417 1.008 0 + 26695 WT1 9260 TIP3 H2 HT 0.417 1.008 0 + 26696 WT1 9261 TIP3 OH2 OT -0.834 15.9994 0 + 26697 WT1 9261 TIP3 H1 HT 0.417 1.008 0 + 26698 WT1 9261 TIP3 H2 HT 0.417 1.008 0 + 26699 WT2 2 TIP3 OH2 OT -0.834 15.9994 0 + 26700 WT2 2 TIP3 H1 HT 0.417 1.008 0 + 26701 WT2 2 TIP3 H2 HT 0.417 1.008 0 + 26702 WT2 3 TIP3 OH2 OT -0.834 15.9994 0 + 26703 WT2 3 TIP3 H1 HT 0.417 1.008 0 + 26704 WT2 3 TIP3 H2 HT 0.417 1.008 0 + 26705 WT2 11 TIP3 OH2 OT -0.834 15.9994 0 + 26706 WT2 11 TIP3 H1 HT 0.417 1.008 0 + 26707 WT2 11 TIP3 H2 HT 0.417 1.008 0 + 26708 WT2 23 TIP3 OH2 OT -0.834 15.9994 0 + 26709 WT2 23 TIP3 H1 HT 0.417 1.008 0 + 26710 WT2 23 TIP3 H2 HT 0.417 1.008 0 + 26711 WT2 36 TIP3 OH2 OT -0.834 15.9994 0 + 26712 WT2 36 TIP3 H1 HT 0.417 1.008 0 + 26713 WT2 36 TIP3 H2 HT 0.417 1.008 0 + 26714 WT2 40 TIP3 OH2 OT -0.834 15.9994 0 + 26715 WT2 40 TIP3 H1 HT 0.417 1.008 0 + 26716 WT2 40 TIP3 H2 HT 0.417 1.008 0 + 26717 WT2 44 TIP3 OH2 OT -0.834 15.9994 0 + 26718 WT2 44 TIP3 H1 HT 0.417 1.008 0 + 26719 WT2 44 TIP3 H2 HT 0.417 1.008 0 + 26720 WT2 47 TIP3 OH2 OT -0.834 15.9994 0 + 26721 WT2 47 TIP3 H1 HT 0.417 1.008 0 + 26722 WT2 47 TIP3 H2 HT 0.417 1.008 0 + 26723 WT2 83 TIP3 OH2 OT -0.834 15.9994 0 + 26724 WT2 83 TIP3 H1 HT 0.417 1.008 0 + 26725 WT2 83 TIP3 H2 HT 0.417 1.008 0 + 26726 WT2 85 TIP3 OH2 OT -0.834 15.9994 0 + 26727 WT2 85 TIP3 H1 HT 0.417 1.008 0 + 26728 WT2 85 TIP3 H2 HT 0.417 1.008 0 + 26729 WT2 87 TIP3 OH2 OT -0.834 15.9994 0 + 26730 WT2 87 TIP3 H1 HT 0.417 1.008 0 + 26731 WT2 87 TIP3 H2 HT 0.417 1.008 0 + 26732 WT2 111 TIP3 OH2 OT -0.834 15.9994 0 + 26733 WT2 111 TIP3 H1 HT 0.417 1.008 0 + 26734 WT2 111 TIP3 H2 HT 0.417 1.008 0 + 26735 WT2 125 TIP3 OH2 OT -0.834 15.9994 0 + 26736 WT2 125 TIP3 H1 HT 0.417 1.008 0 + 26737 WT2 125 TIP3 H2 HT 0.417 1.008 0 + 26738 WT2 130 TIP3 OH2 OT -0.834 15.9994 0 + 26739 WT2 130 TIP3 H1 HT 0.417 1.008 0 + 26740 WT2 130 TIP3 H2 HT 0.417 1.008 0 + 26741 WT2 145 TIP3 OH2 OT -0.834 15.9994 0 + 26742 WT2 145 TIP3 H1 HT 0.417 1.008 0 + 26743 WT2 145 TIP3 H2 HT 0.417 1.008 0 + 26744 WT2 149 TIP3 OH2 OT -0.834 15.9994 0 + 26745 WT2 149 TIP3 H1 HT 0.417 1.008 0 + 26746 WT2 149 TIP3 H2 HT 0.417 1.008 0 + 26747 WT2 152 TIP3 OH2 OT -0.834 15.9994 0 + 26748 WT2 152 TIP3 H1 HT 0.417 1.008 0 + 26749 WT2 152 TIP3 H2 HT 0.417 1.008 0 + 26750 WT2 154 TIP3 OH2 OT -0.834 15.9994 0 + 26751 WT2 154 TIP3 H1 HT 0.417 1.008 0 + 26752 WT2 154 TIP3 H2 HT 0.417 1.008 0 + 26753 WT2 167 TIP3 OH2 OT -0.834 15.9994 0 + 26754 WT2 167 TIP3 H1 HT 0.417 1.008 0 + 26755 WT2 167 TIP3 H2 HT 0.417 1.008 0 + 26756 WT2 174 TIP3 OH2 OT -0.834 15.9994 0 + 26757 WT2 174 TIP3 H1 HT 0.417 1.008 0 + 26758 WT2 174 TIP3 H2 HT 0.417 1.008 0 + 26759 WT2 189 TIP3 OH2 OT -0.834 15.9994 0 + 26760 WT2 189 TIP3 H1 HT 0.417 1.008 0 + 26761 WT2 189 TIP3 H2 HT 0.417 1.008 0 + 26762 WT2 190 TIP3 OH2 OT -0.834 15.9994 0 + 26763 WT2 190 TIP3 H1 HT 0.417 1.008 0 + 26764 WT2 190 TIP3 H2 HT 0.417 1.008 0 + 26765 WT2 191 TIP3 OH2 OT -0.834 15.9994 0 + 26766 WT2 191 TIP3 H1 HT 0.417 1.008 0 + 26767 WT2 191 TIP3 H2 HT 0.417 1.008 0 + 26768 WT2 237 TIP3 OH2 OT -0.834 15.9994 0 + 26769 WT2 237 TIP3 H1 HT 0.417 1.008 0 + 26770 WT2 237 TIP3 H2 HT 0.417 1.008 0 + 26771 WT2 252 TIP3 OH2 OT -0.834 15.9994 0 + 26772 WT2 252 TIP3 H1 HT 0.417 1.008 0 + 26773 WT2 252 TIP3 H2 HT 0.417 1.008 0 + 26774 WT2 255 TIP3 OH2 OT -0.834 15.9994 0 + 26775 WT2 255 TIP3 H1 HT 0.417 1.008 0 + 26776 WT2 255 TIP3 H2 HT 0.417 1.008 0 + 26777 WT2 273 TIP3 OH2 OT -0.834 15.9994 0 + 26778 WT2 273 TIP3 H1 HT 0.417 1.008 0 + 26779 WT2 273 TIP3 H2 HT 0.417 1.008 0 + 26780 WT2 278 TIP3 OH2 OT -0.834 15.9994 0 + 26781 WT2 278 TIP3 H1 HT 0.417 1.008 0 + 26782 WT2 278 TIP3 H2 HT 0.417 1.008 0 + 26783 WT2 315 TIP3 OH2 OT -0.834 15.9994 0 + 26784 WT2 315 TIP3 H1 HT 0.417 1.008 0 + 26785 WT2 315 TIP3 H2 HT 0.417 1.008 0 + 26786 WT2 316 TIP3 OH2 OT -0.834 15.9994 0 + 26787 WT2 316 TIP3 H1 HT 0.417 1.008 0 + 26788 WT2 316 TIP3 H2 HT 0.417 1.008 0 + 26789 WT2 319 TIP3 OH2 OT -0.834 15.9994 0 + 26790 WT2 319 TIP3 H1 HT 0.417 1.008 0 + 26791 WT2 319 TIP3 H2 HT 0.417 1.008 0 + 26792 WT2 335 TIP3 OH2 OT -0.834 15.9994 0 + 26793 WT2 335 TIP3 H1 HT 0.417 1.008 0 + 26794 WT2 335 TIP3 H2 HT 0.417 1.008 0 + 26795 WT2 344 TIP3 OH2 OT -0.834 15.9994 0 + 26796 WT2 344 TIP3 H1 HT 0.417 1.008 0 + 26797 WT2 344 TIP3 H2 HT 0.417 1.008 0 + 26798 WT2 364 TIP3 OH2 OT -0.834 15.9994 0 + 26799 WT2 364 TIP3 H1 HT 0.417 1.008 0 + 26800 WT2 364 TIP3 H2 HT 0.417 1.008 0 + 26801 WT2 375 TIP3 OH2 OT -0.834 15.9994 0 + 26802 WT2 375 TIP3 H1 HT 0.417 1.008 0 + 26803 WT2 375 TIP3 H2 HT 0.417 1.008 0 + 26804 WT2 378 TIP3 OH2 OT -0.834 15.9994 0 + 26805 WT2 378 TIP3 H1 HT 0.417 1.008 0 + 26806 WT2 378 TIP3 H2 HT 0.417 1.008 0 + 26807 WT2 398 TIP3 OH2 OT -0.834 15.9994 0 + 26808 WT2 398 TIP3 H1 HT 0.417 1.008 0 + 26809 WT2 398 TIP3 H2 HT 0.417 1.008 0 + 26810 WT2 403 TIP3 OH2 OT -0.834 15.9994 0 + 26811 WT2 403 TIP3 H1 HT 0.417 1.008 0 + 26812 WT2 403 TIP3 H2 HT 0.417 1.008 0 + 26813 WT2 404 TIP3 OH2 OT -0.834 15.9994 0 + 26814 WT2 404 TIP3 H1 HT 0.417 1.008 0 + 26815 WT2 404 TIP3 H2 HT 0.417 1.008 0 + 26816 WT2 416 TIP3 OH2 OT -0.834 15.9994 0 + 26817 WT2 416 TIP3 H1 HT 0.417 1.008 0 + 26818 WT2 416 TIP3 H2 HT 0.417 1.008 0 + 26819 WT2 420 TIP3 OH2 OT -0.834 15.9994 0 + 26820 WT2 420 TIP3 H1 HT 0.417 1.008 0 + 26821 WT2 420 TIP3 H2 HT 0.417 1.008 0 + 26822 WT2 424 TIP3 OH2 OT -0.834 15.9994 0 + 26823 WT2 424 TIP3 H1 HT 0.417 1.008 0 + 26824 WT2 424 TIP3 H2 HT 0.417 1.008 0 + 26825 WT2 425 TIP3 OH2 OT -0.834 15.9994 0 + 26826 WT2 425 TIP3 H1 HT 0.417 1.008 0 + 26827 WT2 425 TIP3 H2 HT 0.417 1.008 0 + 26828 WT2 439 TIP3 OH2 OT -0.834 15.9994 0 + 26829 WT2 439 TIP3 H1 HT 0.417 1.008 0 + 26830 WT2 439 TIP3 H2 HT 0.417 1.008 0 + 26831 WT2 445 TIP3 OH2 OT -0.834 15.9994 0 + 26832 WT2 445 TIP3 H1 HT 0.417 1.008 0 + 26833 WT2 445 TIP3 H2 HT 0.417 1.008 0 + 26834 WT2 447 TIP3 OH2 OT -0.834 15.9994 0 + 26835 WT2 447 TIP3 H1 HT 0.417 1.008 0 + 26836 WT2 447 TIP3 H2 HT 0.417 1.008 0 + 26837 WT2 460 TIP3 OH2 OT -0.834 15.9994 0 + 26838 WT2 460 TIP3 H1 HT 0.417 1.008 0 + 26839 WT2 460 TIP3 H2 HT 0.417 1.008 0 + 26840 WT2 465 TIP3 OH2 OT -0.834 15.9994 0 + 26841 WT2 465 TIP3 H1 HT 0.417 1.008 0 + 26842 WT2 465 TIP3 H2 HT 0.417 1.008 0 + 26843 WT2 468 TIP3 OH2 OT -0.834 15.9994 0 + 26844 WT2 468 TIP3 H1 HT 0.417 1.008 0 + 26845 WT2 468 TIP3 H2 HT 0.417 1.008 0 + 26846 WT2 478 TIP3 OH2 OT -0.834 15.9994 0 + 26847 WT2 478 TIP3 H1 HT 0.417 1.008 0 + 26848 WT2 478 TIP3 H2 HT 0.417 1.008 0 + 26849 WT2 484 TIP3 OH2 OT -0.834 15.9994 0 + 26850 WT2 484 TIP3 H1 HT 0.417 1.008 0 + 26851 WT2 484 TIP3 H2 HT 0.417 1.008 0 + 26852 WT2 507 TIP3 OH2 OT -0.834 15.9994 0 + 26853 WT2 507 TIP3 H1 HT 0.417 1.008 0 + 26854 WT2 507 TIP3 H2 HT 0.417 1.008 0 + 26855 WT2 529 TIP3 OH2 OT -0.834 15.9994 0 + 26856 WT2 529 TIP3 H1 HT 0.417 1.008 0 + 26857 WT2 529 TIP3 H2 HT 0.417 1.008 0 + 26858 WT2 543 TIP3 OH2 OT -0.834 15.9994 0 + 26859 WT2 543 TIP3 H1 HT 0.417 1.008 0 + 26860 WT2 543 TIP3 H2 HT 0.417 1.008 0 + 26861 WT2 562 TIP3 OH2 OT -0.834 15.9994 0 + 26862 WT2 562 TIP3 H1 HT 0.417 1.008 0 + 26863 WT2 562 TIP3 H2 HT 0.417 1.008 0 + 26864 WT2 568 TIP3 OH2 OT -0.834 15.9994 0 + 26865 WT2 568 TIP3 H1 HT 0.417 1.008 0 + 26866 WT2 568 TIP3 H2 HT 0.417 1.008 0 + 26867 WT2 575 TIP3 OH2 OT -0.834 15.9994 0 + 26868 WT2 575 TIP3 H1 HT 0.417 1.008 0 + 26869 WT2 575 TIP3 H2 HT 0.417 1.008 0 + 26870 WT2 584 TIP3 OH2 OT -0.834 15.9994 0 + 26871 WT2 584 TIP3 H1 HT 0.417 1.008 0 + 26872 WT2 584 TIP3 H2 HT 0.417 1.008 0 + 26873 WT2 588 TIP3 OH2 OT -0.834 15.9994 0 + 26874 WT2 588 TIP3 H1 HT 0.417 1.008 0 + 26875 WT2 588 TIP3 H2 HT 0.417 1.008 0 + 26876 WT2 612 TIP3 OH2 OT -0.834 15.9994 0 + 26877 WT2 612 TIP3 H1 HT 0.417 1.008 0 + 26878 WT2 612 TIP3 H2 HT 0.417 1.008 0 + 26879 WT2 613 TIP3 OH2 OT -0.834 15.9994 0 + 26880 WT2 613 TIP3 H1 HT 0.417 1.008 0 + 26881 WT2 613 TIP3 H2 HT 0.417 1.008 0 + 26882 WT2 634 TIP3 OH2 OT -0.834 15.9994 0 + 26883 WT2 634 TIP3 H1 HT 0.417 1.008 0 + 26884 WT2 634 TIP3 H2 HT 0.417 1.008 0 + 26885 WT2 654 TIP3 OH2 OT -0.834 15.9994 0 + 26886 WT2 654 TIP3 H1 HT 0.417 1.008 0 + 26887 WT2 654 TIP3 H2 HT 0.417 1.008 0 + 26888 WT2 672 TIP3 OH2 OT -0.834 15.9994 0 + 26889 WT2 672 TIP3 H1 HT 0.417 1.008 0 + 26890 WT2 672 TIP3 H2 HT 0.417 1.008 0 + 26891 WT2 674 TIP3 OH2 OT -0.834 15.9994 0 + 26892 WT2 674 TIP3 H1 HT 0.417 1.008 0 + 26893 WT2 674 TIP3 H2 HT 0.417 1.008 0 + 26894 WT2 675 TIP3 OH2 OT -0.834 15.9994 0 + 26895 WT2 675 TIP3 H1 HT 0.417 1.008 0 + 26896 WT2 675 TIP3 H2 HT 0.417 1.008 0 + 26897 WT2 692 TIP3 OH2 OT -0.834 15.9994 0 + 26898 WT2 692 TIP3 H1 HT 0.417 1.008 0 + 26899 WT2 692 TIP3 H2 HT 0.417 1.008 0 + 26900 WT2 696 TIP3 OH2 OT -0.834 15.9994 0 + 26901 WT2 696 TIP3 H1 HT 0.417 1.008 0 + 26902 WT2 696 TIP3 H2 HT 0.417 1.008 0 + 26903 WT2 716 TIP3 OH2 OT -0.834 15.9994 0 + 26904 WT2 716 TIP3 H1 HT 0.417 1.008 0 + 26905 WT2 716 TIP3 H2 HT 0.417 1.008 0 + 26906 WT2 720 TIP3 OH2 OT -0.834 15.9994 0 + 26907 WT2 720 TIP3 H1 HT 0.417 1.008 0 + 26908 WT2 720 TIP3 H2 HT 0.417 1.008 0 + 26909 WT2 735 TIP3 OH2 OT -0.834 15.9994 0 + 26910 WT2 735 TIP3 H1 HT 0.417 1.008 0 + 26911 WT2 735 TIP3 H2 HT 0.417 1.008 0 + 26912 WT2 736 TIP3 OH2 OT -0.834 15.9994 0 + 26913 WT2 736 TIP3 H1 HT 0.417 1.008 0 + 26914 WT2 736 TIP3 H2 HT 0.417 1.008 0 + 26915 WT2 738 TIP3 OH2 OT -0.834 15.9994 0 + 26916 WT2 738 TIP3 H1 HT 0.417 1.008 0 + 26917 WT2 738 TIP3 H2 HT 0.417 1.008 0 + 26918 WT2 746 TIP3 OH2 OT -0.834 15.9994 0 + 26919 WT2 746 TIP3 H1 HT 0.417 1.008 0 + 26920 WT2 746 TIP3 H2 HT 0.417 1.008 0 + 26921 WT2 760 TIP3 OH2 OT -0.834 15.9994 0 + 26922 WT2 760 TIP3 H1 HT 0.417 1.008 0 + 26923 WT2 760 TIP3 H2 HT 0.417 1.008 0 + 26924 WT2 776 TIP3 OH2 OT -0.834 15.9994 0 + 26925 WT2 776 TIP3 H1 HT 0.417 1.008 0 + 26926 WT2 776 TIP3 H2 HT 0.417 1.008 0 + 26927 WT2 781 TIP3 OH2 OT -0.834 15.9994 0 + 26928 WT2 781 TIP3 H1 HT 0.417 1.008 0 + 26929 WT2 781 TIP3 H2 HT 0.417 1.008 0 + 26930 WT2 784 TIP3 OH2 OT -0.834 15.9994 0 + 26931 WT2 784 TIP3 H1 HT 0.417 1.008 0 + 26932 WT2 784 TIP3 H2 HT 0.417 1.008 0 + 26933 WT2 801 TIP3 OH2 OT -0.834 15.9994 0 + 26934 WT2 801 TIP3 H1 HT 0.417 1.008 0 + 26935 WT2 801 TIP3 H2 HT 0.417 1.008 0 + 26936 WT2 802 TIP3 OH2 OT -0.834 15.9994 0 + 26937 WT2 802 TIP3 H1 HT 0.417 1.008 0 + 26938 WT2 802 TIP3 H2 HT 0.417 1.008 0 + 26939 WT2 817 TIP3 OH2 OT -0.834 15.9994 0 + 26940 WT2 817 TIP3 H1 HT 0.417 1.008 0 + 26941 WT2 817 TIP3 H2 HT 0.417 1.008 0 + 26942 WT2 823 TIP3 OH2 OT -0.834 15.9994 0 + 26943 WT2 823 TIP3 H1 HT 0.417 1.008 0 + 26944 WT2 823 TIP3 H2 HT 0.417 1.008 0 + 26945 WT2 846 TIP3 OH2 OT -0.834 15.9994 0 + 26946 WT2 846 TIP3 H1 HT 0.417 1.008 0 + 26947 WT2 846 TIP3 H2 HT 0.417 1.008 0 + 26948 WT2 883 TIP3 OH2 OT -0.834 15.9994 0 + 26949 WT2 883 TIP3 H1 HT 0.417 1.008 0 + 26950 WT2 883 TIP3 H2 HT 0.417 1.008 0 + 26951 WT2 887 TIP3 OH2 OT -0.834 15.9994 0 + 26952 WT2 887 TIP3 H1 HT 0.417 1.008 0 + 26953 WT2 887 TIP3 H2 HT 0.417 1.008 0 + 26954 WT2 888 TIP3 OH2 OT -0.834 15.9994 0 + 26955 WT2 888 TIP3 H1 HT 0.417 1.008 0 + 26956 WT2 888 TIP3 H2 HT 0.417 1.008 0 + 26957 WT2 905 TIP3 OH2 OT -0.834 15.9994 0 + 26958 WT2 905 TIP3 H1 HT 0.417 1.008 0 + 26959 WT2 905 TIP3 H2 HT 0.417 1.008 0 + 26960 WT2 907 TIP3 OH2 OT -0.834 15.9994 0 + 26961 WT2 907 TIP3 H1 HT 0.417 1.008 0 + 26962 WT2 907 TIP3 H2 HT 0.417 1.008 0 + 26963 WT2 924 TIP3 OH2 OT -0.834 15.9994 0 + 26964 WT2 924 TIP3 H1 HT 0.417 1.008 0 + 26965 WT2 924 TIP3 H2 HT 0.417 1.008 0 + 26966 WT2 926 TIP3 OH2 OT -0.834 15.9994 0 + 26967 WT2 926 TIP3 H1 HT 0.417 1.008 0 + 26968 WT2 926 TIP3 H2 HT 0.417 1.008 0 + 26969 WT2 942 TIP3 OH2 OT -0.834 15.9994 0 + 26970 WT2 942 TIP3 H1 HT 0.417 1.008 0 + 26971 WT2 942 TIP3 H2 HT 0.417 1.008 0 + 26972 WT2 964 TIP3 OH2 OT -0.834 15.9994 0 + 26973 WT2 964 TIP3 H1 HT 0.417 1.008 0 + 26974 WT2 964 TIP3 H2 HT 0.417 1.008 0 + 26975 WT2 985 TIP3 OH2 OT -0.834 15.9994 0 + 26976 WT2 985 TIP3 H1 HT 0.417 1.008 0 + 26977 WT2 985 TIP3 H2 HT 0.417 1.008 0 + 26978 WT2 987 TIP3 OH2 OT -0.834 15.9994 0 + 26979 WT2 987 TIP3 H1 HT 0.417 1.008 0 + 26980 WT2 987 TIP3 H2 HT 0.417 1.008 0 + 26981 WT2 988 TIP3 OH2 OT -0.834 15.9994 0 + 26982 WT2 988 TIP3 H1 HT 0.417 1.008 0 + 26983 WT2 988 TIP3 H2 HT 0.417 1.008 0 + 26984 WT2 989 TIP3 OH2 OT -0.834 15.9994 0 + 26985 WT2 989 TIP3 H1 HT 0.417 1.008 0 + 26986 WT2 989 TIP3 H2 HT 0.417 1.008 0 + 26987 WT2 1007 TIP3 OH2 OT -0.834 15.9994 0 + 26988 WT2 1007 TIP3 H1 HT 0.417 1.008 0 + 26989 WT2 1007 TIP3 H2 HT 0.417 1.008 0 + 26990 WT2 1010 TIP3 OH2 OT -0.834 15.9994 0 + 26991 WT2 1010 TIP3 H1 HT 0.417 1.008 0 + 26992 WT2 1010 TIP3 H2 HT 0.417 1.008 0 + 26993 WT2 1011 TIP3 OH2 OT -0.834 15.9994 0 + 26994 WT2 1011 TIP3 H1 HT 0.417 1.008 0 + 26995 WT2 1011 TIP3 H2 HT 0.417 1.008 0 + 26996 WT2 1027 TIP3 OH2 OT -0.834 15.9994 0 + 26997 WT2 1027 TIP3 H1 HT 0.417 1.008 0 + 26998 WT2 1027 TIP3 H2 HT 0.417 1.008 0 + 26999 WT2 1032 TIP3 OH2 OT -0.834 15.9994 0 + 27000 WT2 1032 TIP3 H1 HT 0.417 1.008 0 + 27001 WT2 1032 TIP3 H2 HT 0.417 1.008 0 + 27002 WT2 1033 TIP3 OH2 OT -0.834 15.9994 0 + 27003 WT2 1033 TIP3 H1 HT 0.417 1.008 0 + 27004 WT2 1033 TIP3 H2 HT 0.417 1.008 0 + 27005 WT2 1051 TIP3 OH2 OT -0.834 15.9994 0 + 27006 WT2 1051 TIP3 H1 HT 0.417 1.008 0 + 27007 WT2 1051 TIP3 H2 HT 0.417 1.008 0 + 27008 WT2 1055 TIP3 OH2 OT -0.834 15.9994 0 + 27009 WT2 1055 TIP3 H1 HT 0.417 1.008 0 + 27010 WT2 1055 TIP3 H2 HT 0.417 1.008 0 + 27011 WT2 1075 TIP3 OH2 OT -0.834 15.9994 0 + 27012 WT2 1075 TIP3 H1 HT 0.417 1.008 0 + 27013 WT2 1075 TIP3 H2 HT 0.417 1.008 0 + 27014 WT2 1092 TIP3 OH2 OT -0.834 15.9994 0 + 27015 WT2 1092 TIP3 H1 HT 0.417 1.008 0 + 27016 WT2 1092 TIP3 H2 HT 0.417 1.008 0 + 27017 WT2 1096 TIP3 OH2 OT -0.834 15.9994 0 + 27018 WT2 1096 TIP3 H1 HT 0.417 1.008 0 + 27019 WT2 1096 TIP3 H2 HT 0.417 1.008 0 + 27020 WT2 1112 TIP3 OH2 OT -0.834 15.9994 0 + 27021 WT2 1112 TIP3 H1 HT 0.417 1.008 0 + 27022 WT2 1112 TIP3 H2 HT 0.417 1.008 0 + 27023 WT2 1115 TIP3 OH2 OT -0.834 15.9994 0 + 27024 WT2 1115 TIP3 H1 HT 0.417 1.008 0 + 27025 WT2 1115 TIP3 H2 HT 0.417 1.008 0 + 27026 WT2 1117 TIP3 OH2 OT -0.834 15.9994 0 + 27027 WT2 1117 TIP3 H1 HT 0.417 1.008 0 + 27028 WT2 1117 TIP3 H2 HT 0.417 1.008 0 + 27029 WT2 1134 TIP3 OH2 OT -0.834 15.9994 0 + 27030 WT2 1134 TIP3 H1 HT 0.417 1.008 0 + 27031 WT2 1134 TIP3 H2 HT 0.417 1.008 0 + 27032 WT2 1155 TIP3 OH2 OT -0.834 15.9994 0 + 27033 WT2 1155 TIP3 H1 HT 0.417 1.008 0 + 27034 WT2 1155 TIP3 H2 HT 0.417 1.008 0 + 27035 WT2 1178 TIP3 OH2 OT -0.834 15.9994 0 + 27036 WT2 1178 TIP3 H1 HT 0.417 1.008 0 + 27037 WT2 1178 TIP3 H2 HT 0.417 1.008 0 + 27038 WT2 1220 TIP3 OH2 OT -0.834 15.9994 0 + 27039 WT2 1220 TIP3 H1 HT 0.417 1.008 0 + 27040 WT2 1220 TIP3 H2 HT 0.417 1.008 0 + 27041 WT2 1223 TIP3 OH2 OT -0.834 15.9994 0 + 27042 WT2 1223 TIP3 H1 HT 0.417 1.008 0 + 27043 WT2 1223 TIP3 H2 HT 0.417 1.008 0 + 27044 WT2 1227 TIP3 OH2 OT -0.834 15.9994 0 + 27045 WT2 1227 TIP3 H1 HT 0.417 1.008 0 + 27046 WT2 1227 TIP3 H2 HT 0.417 1.008 0 + 27047 WT2 1241 TIP3 OH2 OT -0.834 15.9994 0 + 27048 WT2 1241 TIP3 H1 HT 0.417 1.008 0 + 27049 WT2 1241 TIP3 H2 HT 0.417 1.008 0 + 27050 WT2 1242 TIP3 OH2 OT -0.834 15.9994 0 + 27051 WT2 1242 TIP3 H1 HT 0.417 1.008 0 + 27052 WT2 1242 TIP3 H2 HT 0.417 1.008 0 + 27053 WT2 1243 TIP3 OH2 OT -0.834 15.9994 0 + 27054 WT2 1243 TIP3 H1 HT 0.417 1.008 0 + 27055 WT2 1243 TIP3 H2 HT 0.417 1.008 0 + 27056 WT2 1258 TIP3 OH2 OT -0.834 15.9994 0 + 27057 WT2 1258 TIP3 H1 HT 0.417 1.008 0 + 27058 WT2 1258 TIP3 H2 HT 0.417 1.008 0 + 27059 WT2 1267 TIP3 OH2 OT -0.834 15.9994 0 + 27060 WT2 1267 TIP3 H1 HT 0.417 1.008 0 + 27061 WT2 1267 TIP3 H2 HT 0.417 1.008 0 + 27062 WT2 1283 TIP3 OH2 OT -0.834 15.9994 0 + 27063 WT2 1283 TIP3 H1 HT 0.417 1.008 0 + 27064 WT2 1283 TIP3 H2 HT 0.417 1.008 0 + 27065 WT2 1284 TIP3 OH2 OT -0.834 15.9994 0 + 27066 WT2 1284 TIP3 H1 HT 0.417 1.008 0 + 27067 WT2 1284 TIP3 H2 HT 0.417 1.008 0 + 27068 WT2 1285 TIP3 OH2 OT -0.834 15.9994 0 + 27069 WT2 1285 TIP3 H1 HT 0.417 1.008 0 + 27070 WT2 1285 TIP3 H2 HT 0.417 1.008 0 + 27071 WT2 1301 TIP3 OH2 OT -0.834 15.9994 0 + 27072 WT2 1301 TIP3 H1 HT 0.417 1.008 0 + 27073 WT2 1301 TIP3 H2 HT 0.417 1.008 0 + 27074 WT2 1304 TIP3 OH2 OT -0.834 15.9994 0 + 27075 WT2 1304 TIP3 H1 HT 0.417 1.008 0 + 27076 WT2 1304 TIP3 H2 HT 0.417 1.008 0 + 27077 WT2 1305 TIP3 OH2 OT -0.834 15.9994 0 + 27078 WT2 1305 TIP3 H1 HT 0.417 1.008 0 + 27079 WT2 1305 TIP3 H2 HT 0.417 1.008 0 + 27080 WT2 1322 TIP3 OH2 OT -0.834 15.9994 0 + 27081 WT2 1322 TIP3 H1 HT 0.417 1.008 0 + 27082 WT2 1322 TIP3 H2 HT 0.417 1.008 0 + 27083 WT2 1326 TIP3 OH2 OT -0.834 15.9994 0 + 27084 WT2 1326 TIP3 H1 HT 0.417 1.008 0 + 27085 WT2 1326 TIP3 H2 HT 0.417 1.008 0 + 27086 WT2 1344 TIP3 OH2 OT -0.834 15.9994 0 + 27087 WT2 1344 TIP3 H1 HT 0.417 1.008 0 + 27088 WT2 1344 TIP3 H2 HT 0.417 1.008 0 + 27089 WT2 1345 TIP3 OH2 OT -0.834 15.9994 0 + 27090 WT2 1345 TIP3 H1 HT 0.417 1.008 0 + 27091 WT2 1345 TIP3 H2 HT 0.417 1.008 0 + 27092 WT2 1346 TIP3 OH2 OT -0.834 15.9994 0 + 27093 WT2 1346 TIP3 H1 HT 0.417 1.008 0 + 27094 WT2 1346 TIP3 H2 HT 0.417 1.008 0 + 27095 WT2 1347 TIP3 OH2 OT -0.834 15.9994 0 + 27096 WT2 1347 TIP3 H1 HT 0.417 1.008 0 + 27097 WT2 1347 TIP3 H2 HT 0.417 1.008 0 + 27098 WT2 1370 TIP3 OH2 OT -0.834 15.9994 0 + 27099 WT2 1370 TIP3 H1 HT 0.417 1.008 0 + 27100 WT2 1370 TIP3 H2 HT 0.417 1.008 0 + 27101 WT2 1386 TIP3 OH2 OT -0.834 15.9994 0 + 27102 WT2 1386 TIP3 H1 HT 0.417 1.008 0 + 27103 WT2 1386 TIP3 H2 HT 0.417 1.008 0 + 27104 WT2 1387 TIP3 OH2 OT -0.834 15.9994 0 + 27105 WT2 1387 TIP3 H1 HT 0.417 1.008 0 + 27106 WT2 1387 TIP3 H2 HT 0.417 1.008 0 + 27107 WT2 1408 TIP3 OH2 OT -0.834 15.9994 0 + 27108 WT2 1408 TIP3 H1 HT 0.417 1.008 0 + 27109 WT2 1408 TIP3 H2 HT 0.417 1.008 0 + 27110 WT2 1411 TIP3 OH2 OT -0.834 15.9994 0 + 27111 WT2 1411 TIP3 H1 HT 0.417 1.008 0 + 27112 WT2 1411 TIP3 H2 HT 0.417 1.008 0 + 27113 WT2 1425 TIP3 OH2 OT -0.834 15.9994 0 + 27114 WT2 1425 TIP3 H1 HT 0.417 1.008 0 + 27115 WT2 1425 TIP3 H2 HT 0.417 1.008 0 + 27116 WT2 1427 TIP3 OH2 OT -0.834 15.9994 0 + 27117 WT2 1427 TIP3 H1 HT 0.417 1.008 0 + 27118 WT2 1427 TIP3 H2 HT 0.417 1.008 0 + 27119 WT2 1429 TIP3 OH2 OT -0.834 15.9994 0 + 27120 WT2 1429 TIP3 H1 HT 0.417 1.008 0 + 27121 WT2 1429 TIP3 H2 HT 0.417 1.008 0 + 27122 WT2 1431 TIP3 OH2 OT -0.834 15.9994 0 + 27123 WT2 1431 TIP3 H1 HT 0.417 1.008 0 + 27124 WT2 1431 TIP3 H2 HT 0.417 1.008 0 + 27125 WT2 1450 TIP3 OH2 OT -0.834 15.9994 0 + 27126 WT2 1450 TIP3 H1 HT 0.417 1.008 0 + 27127 WT2 1450 TIP3 H2 HT 0.417 1.008 0 + 27128 WT2 1451 TIP3 OH2 OT -0.834 15.9994 0 + 27129 WT2 1451 TIP3 H1 HT 0.417 1.008 0 + 27130 WT2 1451 TIP3 H2 HT 0.417 1.008 0 + 27131 WT2 1452 TIP3 OH2 OT -0.834 15.9994 0 + 27132 WT2 1452 TIP3 H1 HT 0.417 1.008 0 + 27133 WT2 1452 TIP3 H2 HT 0.417 1.008 0 + 27134 WT2 1466 TIP3 OH2 OT -0.834 15.9994 0 + 27135 WT2 1466 TIP3 H1 HT 0.417 1.008 0 + 27136 WT2 1466 TIP3 H2 HT 0.417 1.008 0 + 27137 WT2 1471 TIP3 OH2 OT -0.834 15.9994 0 + 27138 WT2 1471 TIP3 H1 HT 0.417 1.008 0 + 27139 WT2 1471 TIP3 H2 HT 0.417 1.008 0 + 27140 WT2 1492 TIP3 OH2 OT -0.834 15.9994 0 + 27141 WT2 1492 TIP3 H1 HT 0.417 1.008 0 + 27142 WT2 1492 TIP3 H2 HT 0.417 1.008 0 + 27143 WT2 1535 TIP3 OH2 OT -0.834 15.9994 0 + 27144 WT2 1535 TIP3 H1 HT 0.417 1.008 0 + 27145 WT2 1535 TIP3 H2 HT 0.417 1.008 0 + 27146 WT2 1536 TIP3 OH2 OT -0.834 15.9994 0 + 27147 WT2 1536 TIP3 H1 HT 0.417 1.008 0 + 27148 WT2 1536 TIP3 H2 HT 0.417 1.008 0 + 27149 WT2 1551 TIP3 OH2 OT -0.834 15.9994 0 + 27150 WT2 1551 TIP3 H1 HT 0.417 1.008 0 + 27151 WT2 1551 TIP3 H2 HT 0.417 1.008 0 + 27152 WT2 1577 TIP3 OH2 OT -0.834 15.9994 0 + 27153 WT2 1577 TIP3 H1 HT 0.417 1.008 0 + 27154 WT2 1577 TIP3 H2 HT 0.417 1.008 0 + 27155 WT2 1578 TIP3 OH2 OT -0.834 15.9994 0 + 27156 WT2 1578 TIP3 H1 HT 0.417 1.008 0 + 27157 WT2 1578 TIP3 H2 HT 0.417 1.008 0 + 27158 WT2 1605 TIP3 OH2 OT -0.834 15.9994 0 + 27159 WT2 1605 TIP3 H1 HT 0.417 1.008 0 + 27160 WT2 1605 TIP3 H2 HT 0.417 1.008 0 + 27161 WT2 1616 TIP3 OH2 OT -0.834 15.9994 0 + 27162 WT2 1616 TIP3 H1 HT 0.417 1.008 0 + 27163 WT2 1616 TIP3 H2 HT 0.417 1.008 0 + 27164 WT2 1617 TIP3 OH2 OT -0.834 15.9994 0 + 27165 WT2 1617 TIP3 H1 HT 0.417 1.008 0 + 27166 WT2 1617 TIP3 H2 HT 0.417 1.008 0 + 27167 WT2 1638 TIP3 OH2 OT -0.834 15.9994 0 + 27168 WT2 1638 TIP3 H1 HT 0.417 1.008 0 + 27169 WT2 1638 TIP3 H2 HT 0.417 1.008 0 + 27170 WT2 1656 TIP3 OH2 OT -0.834 15.9994 0 + 27171 WT2 1656 TIP3 H1 HT 0.417 1.008 0 + 27172 WT2 1656 TIP3 H2 HT 0.417 1.008 0 + 27173 WT2 1658 TIP3 OH2 OT -0.834 15.9994 0 + 27174 WT2 1658 TIP3 H1 HT 0.417 1.008 0 + 27175 WT2 1658 TIP3 H2 HT 0.417 1.008 0 + 27176 WT2 1661 TIP3 OH2 OT -0.834 15.9994 0 + 27177 WT2 1661 TIP3 H1 HT 0.417 1.008 0 + 27178 WT2 1661 TIP3 H2 HT 0.417 1.008 0 + 27179 WT2 1662 TIP3 OH2 OT -0.834 15.9994 0 + 27180 WT2 1662 TIP3 H1 HT 0.417 1.008 0 + 27181 WT2 1662 TIP3 H2 HT 0.417 1.008 0 + 27182 WT2 1665 TIP3 OH2 OT -0.834 15.9994 0 + 27183 WT2 1665 TIP3 H1 HT 0.417 1.008 0 + 27184 WT2 1665 TIP3 H2 HT 0.417 1.008 0 + 27185 WT2 1688 TIP3 OH2 OT -0.834 15.9994 0 + 27186 WT2 1688 TIP3 H1 HT 0.417 1.008 0 + 27187 WT2 1688 TIP3 H2 HT 0.417 1.008 0 + 27188 WT2 1704 TIP3 OH2 OT -0.834 15.9994 0 + 27189 WT2 1704 TIP3 H1 HT 0.417 1.008 0 + 27190 WT2 1704 TIP3 H2 HT 0.417 1.008 0 + 27191 WT2 1707 TIP3 OH2 OT -0.834 15.9994 0 + 27192 WT2 1707 TIP3 H1 HT 0.417 1.008 0 + 27193 WT2 1707 TIP3 H2 HT 0.417 1.008 0 + 27194 WT2 1725 TIP3 OH2 OT -0.834 15.9994 0 + 27195 WT2 1725 TIP3 H1 HT 0.417 1.008 0 + 27196 WT2 1725 TIP3 H2 HT 0.417 1.008 0 + 27197 WT2 1744 TIP3 OH2 OT -0.834 15.9994 0 + 27198 WT2 1744 TIP3 H1 HT 0.417 1.008 0 + 27199 WT2 1744 TIP3 H2 HT 0.417 1.008 0 + 27200 WT2 1747 TIP3 OH2 OT -0.834 15.9994 0 + 27201 WT2 1747 TIP3 H1 HT 0.417 1.008 0 + 27202 WT2 1747 TIP3 H2 HT 0.417 1.008 0 + 27203 WT2 1750 TIP3 OH2 OT -0.834 15.9994 0 + 27204 WT2 1750 TIP3 H1 HT 0.417 1.008 0 + 27205 WT2 1750 TIP3 H2 HT 0.417 1.008 0 + 27206 WT2 1751 TIP3 OH2 OT -0.834 15.9994 0 + 27207 WT2 1751 TIP3 H1 HT 0.417 1.008 0 + 27208 WT2 1751 TIP3 H2 HT 0.417 1.008 0 + 27209 WT2 1764 TIP3 OH2 OT -0.834 15.9994 0 + 27210 WT2 1764 TIP3 H1 HT 0.417 1.008 0 + 27211 WT2 1764 TIP3 H2 HT 0.417 1.008 0 + 27212 WT2 1767 TIP3 OH2 OT -0.834 15.9994 0 + 27213 WT2 1767 TIP3 H1 HT 0.417 1.008 0 + 27214 WT2 1767 TIP3 H2 HT 0.417 1.008 0 + 27215 WT2 1784 TIP3 OH2 OT -0.834 15.9994 0 + 27216 WT2 1784 TIP3 H1 HT 0.417 1.008 0 + 27217 WT2 1784 TIP3 H2 HT 0.417 1.008 0 + 27218 WT2 1789 TIP3 OH2 OT -0.834 15.9994 0 + 27219 WT2 1789 TIP3 H1 HT 0.417 1.008 0 + 27220 WT2 1789 TIP3 H2 HT 0.417 1.008 0 + 27221 WT2 1810 TIP3 OH2 OT -0.834 15.9994 0 + 27222 WT2 1810 TIP3 H1 HT 0.417 1.008 0 + 27223 WT2 1810 TIP3 H2 HT 0.417 1.008 0 + 27224 WT2 1824 TIP3 OH2 OT -0.834 15.9994 0 + 27225 WT2 1824 TIP3 H1 HT 0.417 1.008 0 + 27226 WT2 1824 TIP3 H2 HT 0.417 1.008 0 + 27227 WT2 1826 TIP3 OH2 OT -0.834 15.9994 0 + 27228 WT2 1826 TIP3 H1 HT 0.417 1.008 0 + 27229 WT2 1826 TIP3 H2 HT 0.417 1.008 0 + 27230 WT2 1829 TIP3 OH2 OT -0.834 15.9994 0 + 27231 WT2 1829 TIP3 H1 HT 0.417 1.008 0 + 27232 WT2 1829 TIP3 H2 HT 0.417 1.008 0 + 27233 WT2 1830 TIP3 OH2 OT -0.834 15.9994 0 + 27234 WT2 1830 TIP3 H1 HT 0.417 1.008 0 + 27235 WT2 1830 TIP3 H2 HT 0.417 1.008 0 + 27236 WT2 1847 TIP3 OH2 OT -0.834 15.9994 0 + 27237 WT2 1847 TIP3 H1 HT 0.417 1.008 0 + 27238 WT2 1847 TIP3 H2 HT 0.417 1.008 0 + 27239 WT2 1851 TIP3 OH2 OT -0.834 15.9994 0 + 27240 WT2 1851 TIP3 H1 HT 0.417 1.008 0 + 27241 WT2 1851 TIP3 H2 HT 0.417 1.008 0 + 27242 WT2 1854 TIP3 OH2 OT -0.834 15.9994 0 + 27243 WT2 1854 TIP3 H1 HT 0.417 1.008 0 + 27244 WT2 1854 TIP3 H2 HT 0.417 1.008 0 + 27245 WT2 1856 TIP3 OH2 OT -0.834 15.9994 0 + 27246 WT2 1856 TIP3 H1 HT 0.417 1.008 0 + 27247 WT2 1856 TIP3 H2 HT 0.417 1.008 0 + 27248 WT2 1870 TIP3 OH2 OT -0.834 15.9994 0 + 27249 WT2 1870 TIP3 H1 HT 0.417 1.008 0 + 27250 WT2 1870 TIP3 H2 HT 0.417 1.008 0 + 27251 WT2 1871 TIP3 OH2 OT -0.834 15.9994 0 + 27252 WT2 1871 TIP3 H1 HT 0.417 1.008 0 + 27253 WT2 1871 TIP3 H2 HT 0.417 1.008 0 + 27254 WT2 1875 TIP3 OH2 OT -0.834 15.9994 0 + 27255 WT2 1875 TIP3 H1 HT 0.417 1.008 0 + 27256 WT2 1875 TIP3 H2 HT 0.417 1.008 0 + 27257 WT2 1885 TIP3 OH2 OT -0.834 15.9994 0 + 27258 WT2 1885 TIP3 H1 HT 0.417 1.008 0 + 27259 WT2 1885 TIP3 H2 HT 0.417 1.008 0 + 27260 WT2 1891 TIP3 OH2 OT -0.834 15.9994 0 + 27261 WT2 1891 TIP3 H1 HT 0.417 1.008 0 + 27262 WT2 1891 TIP3 H2 HT 0.417 1.008 0 + 27263 WT2 1911 TIP3 OH2 OT -0.834 15.9994 0 + 27264 WT2 1911 TIP3 H1 HT 0.417 1.008 0 + 27265 WT2 1911 TIP3 H2 HT 0.417 1.008 0 + 27266 WT2 1913 TIP3 OH2 OT -0.834 15.9994 0 + 27267 WT2 1913 TIP3 H1 HT 0.417 1.008 0 + 27268 WT2 1913 TIP3 H2 HT 0.417 1.008 0 + 27269 WT2 1917 TIP3 OH2 OT -0.834 15.9994 0 + 27270 WT2 1917 TIP3 H1 HT 0.417 1.008 0 + 27271 WT2 1917 TIP3 H2 HT 0.417 1.008 0 + 27272 WT2 1931 TIP3 OH2 OT -0.834 15.9994 0 + 27273 WT2 1931 TIP3 H1 HT 0.417 1.008 0 + 27274 WT2 1931 TIP3 H2 HT 0.417 1.008 0 + 27275 WT2 1934 TIP3 OH2 OT -0.834 15.9994 0 + 27276 WT2 1934 TIP3 H1 HT 0.417 1.008 0 + 27277 WT2 1934 TIP3 H2 HT 0.417 1.008 0 + 27278 WT2 1950 TIP3 OH2 OT -0.834 15.9994 0 + 27279 WT2 1950 TIP3 H1 HT 0.417 1.008 0 + 27280 WT2 1950 TIP3 H2 HT 0.417 1.008 0 + 27281 WT2 1952 TIP3 OH2 OT -0.834 15.9994 0 + 27282 WT2 1952 TIP3 H1 HT 0.417 1.008 0 + 27283 WT2 1952 TIP3 H2 HT 0.417 1.008 0 + 27284 WT2 1953 TIP3 OH2 OT -0.834 15.9994 0 + 27285 WT2 1953 TIP3 H1 HT 0.417 1.008 0 + 27286 WT2 1953 TIP3 H2 HT 0.417 1.008 0 + 27287 WT2 1976 TIP3 OH2 OT -0.834 15.9994 0 + 27288 WT2 1976 TIP3 H1 HT 0.417 1.008 0 + 27289 WT2 1976 TIP3 H2 HT 0.417 1.008 0 + 27290 WT2 1977 TIP3 OH2 OT -0.834 15.9994 0 + 27291 WT2 1977 TIP3 H1 HT 0.417 1.008 0 + 27292 WT2 1977 TIP3 H2 HT 0.417 1.008 0 + 27293 WT2 1978 TIP3 OH2 OT -0.834 15.9994 0 + 27294 WT2 1978 TIP3 H1 HT 0.417 1.008 0 + 27295 WT2 1978 TIP3 H2 HT 0.417 1.008 0 + 27296 WT2 2014 TIP3 OH2 OT -0.834 15.9994 0 + 27297 WT2 2014 TIP3 H1 HT 0.417 1.008 0 + 27298 WT2 2014 TIP3 H2 HT 0.417 1.008 0 + 27299 WT2 2034 TIP3 OH2 OT -0.834 15.9994 0 + 27300 WT2 2034 TIP3 H1 HT 0.417 1.008 0 + 27301 WT2 2034 TIP3 H2 HT 0.417 1.008 0 + 27302 WT2 2039 TIP3 OH2 OT -0.834 15.9994 0 + 27303 WT2 2039 TIP3 H1 HT 0.417 1.008 0 + 27304 WT2 2039 TIP3 H2 HT 0.417 1.008 0 + 27305 WT2 2040 TIP3 OH2 OT -0.834 15.9994 0 + 27306 WT2 2040 TIP3 H1 HT 0.417 1.008 0 + 27307 WT2 2040 TIP3 H2 HT 0.417 1.008 0 + 27308 WT2 2081 TIP3 OH2 OT -0.834 15.9994 0 + 27309 WT2 2081 TIP3 H1 HT 0.417 1.008 0 + 27310 WT2 2081 TIP3 H2 HT 0.417 1.008 0 + 27311 WT2 2082 TIP3 OH2 OT -0.834 15.9994 0 + 27312 WT2 2082 TIP3 H1 HT 0.417 1.008 0 + 27313 WT2 2082 TIP3 H2 HT 0.417 1.008 0 + 27314 WT2 2084 TIP3 OH2 OT -0.834 15.9994 0 + 27315 WT2 2084 TIP3 H1 HT 0.417 1.008 0 + 27316 WT2 2084 TIP3 H2 HT 0.417 1.008 0 + 27317 WT2 2101 TIP3 OH2 OT -0.834 15.9994 0 + 27318 WT2 2101 TIP3 H1 HT 0.417 1.008 0 + 27319 WT2 2101 TIP3 H2 HT 0.417 1.008 0 + 27320 WT2 2143 TIP3 OH2 OT -0.834 15.9994 0 + 27321 WT2 2143 TIP3 H1 HT 0.417 1.008 0 + 27322 WT2 2143 TIP3 H2 HT 0.417 1.008 0 + 27323 WT2 2164 TIP3 OH2 OT -0.834 15.9994 0 + 27324 WT2 2164 TIP3 H1 HT 0.417 1.008 0 + 27325 WT2 2164 TIP3 H2 HT 0.417 1.008 0 + 27326 WT2 2166 TIP3 OH2 OT -0.834 15.9994 0 + 27327 WT2 2166 TIP3 H1 HT 0.417 1.008 0 + 27328 WT2 2166 TIP3 H2 HT 0.417 1.008 0 + 27329 WT2 2167 TIP3 OH2 OT -0.834 15.9994 0 + 27330 WT2 2167 TIP3 H1 HT 0.417 1.008 0 + 27331 WT2 2167 TIP3 H2 HT 0.417 1.008 0 + 27332 WT2 2168 TIP3 OH2 OT -0.834 15.9994 0 + 27333 WT2 2168 TIP3 H1 HT 0.417 1.008 0 + 27334 WT2 2168 TIP3 H2 HT 0.417 1.008 0 + 27335 WT2 2170 TIP3 OH2 OT -0.834 15.9994 0 + 27336 WT2 2170 TIP3 H1 HT 0.417 1.008 0 + 27337 WT2 2170 TIP3 H2 HT 0.417 1.008 0 + 27338 WT2 2188 TIP3 OH2 OT -0.834 15.9994 0 + 27339 WT2 2188 TIP3 H1 HT 0.417 1.008 0 + 27340 WT2 2188 TIP3 H2 HT 0.417 1.008 0 + 27341 WT2 2205 TIP3 OH2 OT -0.834 15.9994 0 + 27342 WT2 2205 TIP3 H1 HT 0.417 1.008 0 + 27343 WT2 2205 TIP3 H2 HT 0.417 1.008 0 + 27344 WT2 2223 TIP3 OH2 OT -0.834 15.9994 0 + 27345 WT2 2223 TIP3 H1 HT 0.417 1.008 0 + 27346 WT2 2223 TIP3 H2 HT 0.417 1.008 0 + 27347 WT2 2227 TIP3 OH2 OT -0.834 15.9994 0 + 27348 WT2 2227 TIP3 H1 HT 0.417 1.008 0 + 27349 WT2 2227 TIP3 H2 HT 0.417 1.008 0 + 27350 WT2 2244 TIP3 OH2 OT -0.834 15.9994 0 + 27351 WT2 2244 TIP3 H1 HT 0.417 1.008 0 + 27352 WT2 2244 TIP3 H2 HT 0.417 1.008 0 + 27353 WT2 2250 TIP3 OH2 OT -0.834 15.9994 0 + 27354 WT2 2250 TIP3 H1 HT 0.417 1.008 0 + 27355 WT2 2250 TIP3 H2 HT 0.417 1.008 0 + 27356 WT2 2270 TIP3 OH2 OT -0.834 15.9994 0 + 27357 WT2 2270 TIP3 H1 HT 0.417 1.008 0 + 27358 WT2 2270 TIP3 H2 HT 0.417 1.008 0 + 27359 WT2 2290 TIP3 OH2 OT -0.834 15.9994 0 + 27360 WT2 2290 TIP3 H1 HT 0.417 1.008 0 + 27361 WT2 2290 TIP3 H2 HT 0.417 1.008 0 + 27362 WT2 2309 TIP3 OH2 OT -0.834 15.9994 0 + 27363 WT2 2309 TIP3 H1 HT 0.417 1.008 0 + 27364 WT2 2309 TIP3 H2 HT 0.417 1.008 0 + 27365 WT2 2312 TIP3 OH2 OT -0.834 15.9994 0 + 27366 WT2 2312 TIP3 H1 HT 0.417 1.008 0 + 27367 WT2 2312 TIP3 H2 HT 0.417 1.008 0 + 27368 WT2 2314 TIP3 OH2 OT -0.834 15.9994 0 + 27369 WT2 2314 TIP3 H1 HT 0.417 1.008 0 + 27370 WT2 2314 TIP3 H2 HT 0.417 1.008 0 + 27371 WT2 2318 TIP3 OH2 OT -0.834 15.9994 0 + 27372 WT2 2318 TIP3 H1 HT 0.417 1.008 0 + 27373 WT2 2318 TIP3 H2 HT 0.417 1.008 0 + 27374 WT2 2329 TIP3 OH2 OT -0.834 15.9994 0 + 27375 WT2 2329 TIP3 H1 HT 0.417 1.008 0 + 27376 WT2 2329 TIP3 H2 HT 0.417 1.008 0 + 27377 WT2 2336 TIP3 OH2 OT -0.834 15.9994 0 + 27378 WT2 2336 TIP3 H1 HT 0.417 1.008 0 + 27379 WT2 2336 TIP3 H2 HT 0.417 1.008 0 + 27380 WT2 2351 TIP3 OH2 OT -0.834 15.9994 0 + 27381 WT2 2351 TIP3 H1 HT 0.417 1.008 0 + 27382 WT2 2351 TIP3 H2 HT 0.417 1.008 0 + 27383 WT2 2352 TIP3 OH2 OT -0.834 15.9994 0 + 27384 WT2 2352 TIP3 H1 HT 0.417 1.008 0 + 27385 WT2 2352 TIP3 H2 HT 0.417 1.008 0 + 27386 WT2 2376 TIP3 OH2 OT -0.834 15.9994 0 + 27387 WT2 2376 TIP3 H1 HT 0.417 1.008 0 + 27388 WT2 2376 TIP3 H2 HT 0.417 1.008 0 + 27389 WT2 2378 TIP3 OH2 OT -0.834 15.9994 0 + 27390 WT2 2378 TIP3 H1 HT 0.417 1.008 0 + 27391 WT2 2378 TIP3 H2 HT 0.417 1.008 0 + 27392 WT2 2395 TIP3 OH2 OT -0.834 15.9994 0 + 27393 WT2 2395 TIP3 H1 HT 0.417 1.008 0 + 27394 WT2 2395 TIP3 H2 HT 0.417 1.008 0 + 27395 WT2 2397 TIP3 OH2 OT -0.834 15.9994 0 + 27396 WT2 2397 TIP3 H1 HT 0.417 1.008 0 + 27397 WT2 2397 TIP3 H2 HT 0.417 1.008 0 + 27398 WT2 2417 TIP3 OH2 OT -0.834 15.9994 0 + 27399 WT2 2417 TIP3 H1 HT 0.417 1.008 0 + 27400 WT2 2417 TIP3 H2 HT 0.417 1.008 0 + 27401 WT2 2419 TIP3 OH2 OT -0.834 15.9994 0 + 27402 WT2 2419 TIP3 H1 HT 0.417 1.008 0 + 27403 WT2 2419 TIP3 H2 HT 0.417 1.008 0 + 27404 WT2 2436 TIP3 OH2 OT -0.834 15.9994 0 + 27405 WT2 2436 TIP3 H1 HT 0.417 1.008 0 + 27406 WT2 2436 TIP3 H2 HT 0.417 1.008 0 + 27407 WT2 2438 TIP3 OH2 OT -0.834 15.9994 0 + 27408 WT2 2438 TIP3 H1 HT 0.417 1.008 0 + 27409 WT2 2438 TIP3 H2 HT 0.417 1.008 0 + 27410 WT2 2458 TIP3 OH2 OT -0.834 15.9994 0 + 27411 WT2 2458 TIP3 H1 HT 0.417 1.008 0 + 27412 WT2 2458 TIP3 H2 HT 0.417 1.008 0 + 27413 WT2 2460 TIP3 OH2 OT -0.834 15.9994 0 + 27414 WT2 2460 TIP3 H1 HT 0.417 1.008 0 + 27415 WT2 2460 TIP3 H2 HT 0.417 1.008 0 + 27416 WT2 2461 TIP3 OH2 OT -0.834 15.9994 0 + 27417 WT2 2461 TIP3 H1 HT 0.417 1.008 0 + 27418 WT2 2461 TIP3 H2 HT 0.417 1.008 0 + 27419 WT2 2477 TIP3 OH2 OT -0.834 15.9994 0 + 27420 WT2 2477 TIP3 H1 HT 0.417 1.008 0 + 27421 WT2 2477 TIP3 H2 HT 0.417 1.008 0 + 27422 WT2 2482 TIP3 OH2 OT -0.834 15.9994 0 + 27423 WT2 2482 TIP3 H1 HT 0.417 1.008 0 + 27424 WT2 2482 TIP3 H2 HT 0.417 1.008 0 + 27425 WT2 2522 TIP3 OH2 OT -0.834 15.9994 0 + 27426 WT2 2522 TIP3 H1 HT 0.417 1.008 0 + 27427 WT2 2522 TIP3 H2 HT 0.417 1.008 0 + 27428 WT2 2525 TIP3 OH2 OT -0.834 15.9994 0 + 27429 WT2 2525 TIP3 H1 HT 0.417 1.008 0 + 27430 WT2 2525 TIP3 H2 HT 0.417 1.008 0 + 27431 WT2 2539 TIP3 OH2 OT -0.834 15.9994 0 + 27432 WT2 2539 TIP3 H1 HT 0.417 1.008 0 + 27433 WT2 2539 TIP3 H2 HT 0.417 1.008 0 + 27434 WT2 2540 TIP3 OH2 OT -0.834 15.9994 0 + 27435 WT2 2540 TIP3 H1 HT 0.417 1.008 0 + 27436 WT2 2540 TIP3 H2 HT 0.417 1.008 0 + 27437 WT2 2541 TIP3 OH2 OT -0.834 15.9994 0 + 27438 WT2 2541 TIP3 H1 HT 0.417 1.008 0 + 27439 WT2 2541 TIP3 H2 HT 0.417 1.008 0 + 27440 WT2 2562 TIP3 OH2 OT -0.834 15.9994 0 + 27441 WT2 2562 TIP3 H1 HT 0.417 1.008 0 + 27442 WT2 2562 TIP3 H2 HT 0.417 1.008 0 + 27443 WT2 2563 TIP3 OH2 OT -0.834 15.9994 0 + 27444 WT2 2563 TIP3 H1 HT 0.417 1.008 0 + 27445 WT2 2563 TIP3 H2 HT 0.417 1.008 0 + 27446 WT2 2564 TIP3 OH2 OT -0.834 15.9994 0 + 27447 WT2 2564 TIP3 H1 HT 0.417 1.008 0 + 27448 WT2 2564 TIP3 H2 HT 0.417 1.008 0 + 27449 WT2 2580 TIP3 OH2 OT -0.834 15.9994 0 + 27450 WT2 2580 TIP3 H1 HT 0.417 1.008 0 + 27451 WT2 2580 TIP3 H2 HT 0.417 1.008 0 + 27452 WT2 2582 TIP3 OH2 OT -0.834 15.9994 0 + 27453 WT2 2582 TIP3 H1 HT 0.417 1.008 0 + 27454 WT2 2582 TIP3 H2 HT 0.417 1.008 0 + 27455 WT2 2607 TIP3 OH2 OT -0.834 15.9994 0 + 27456 WT2 2607 TIP3 H1 HT 0.417 1.008 0 + 27457 WT2 2607 TIP3 H2 HT 0.417 1.008 0 + 27458 WT2 2608 TIP3 OH2 OT -0.834 15.9994 0 + 27459 WT2 2608 TIP3 H1 HT 0.417 1.008 0 + 27460 WT2 2608 TIP3 H2 HT 0.417 1.008 0 + 27461 WT2 2643 TIP3 OH2 OT -0.834 15.9994 0 + 27462 WT2 2643 TIP3 H1 HT 0.417 1.008 0 + 27463 WT2 2643 TIP3 H2 HT 0.417 1.008 0 + 27464 WT2 2648 TIP3 OH2 OT -0.834 15.9994 0 + 27465 WT2 2648 TIP3 H1 HT 0.417 1.008 0 + 27466 WT2 2648 TIP3 H2 HT 0.417 1.008 0 + 27467 WT2 2668 TIP3 OH2 OT -0.834 15.9994 0 + 27468 WT2 2668 TIP3 H1 HT 0.417 1.008 0 + 27469 WT2 2668 TIP3 H2 HT 0.417 1.008 0 + 27470 WT2 2709 TIP3 OH2 OT -0.834 15.9994 0 + 27471 WT2 2709 TIP3 H1 HT 0.417 1.008 0 + 27472 WT2 2709 TIP3 H2 HT 0.417 1.008 0 + 27473 WT2 2710 TIP3 OH2 OT -0.834 15.9994 0 + 27474 WT2 2710 TIP3 H1 HT 0.417 1.008 0 + 27475 WT2 2710 TIP3 H2 HT 0.417 1.008 0 + 27476 WT2 2715 TIP3 OH2 OT -0.834 15.9994 0 + 27477 WT2 2715 TIP3 H1 HT 0.417 1.008 0 + 27478 WT2 2715 TIP3 H2 HT 0.417 1.008 0 + 27479 WT2 2753 TIP3 OH2 OT -0.834 15.9994 0 + 27480 WT2 2753 TIP3 H1 HT 0.417 1.008 0 + 27481 WT2 2753 TIP3 H2 HT 0.417 1.008 0 + 27482 WT2 2771 TIP3 OH2 OT -0.834 15.9994 0 + 27483 WT2 2771 TIP3 H1 HT 0.417 1.008 0 + 27484 WT2 2771 TIP3 H2 HT 0.417 1.008 0 + 27485 WT2 2773 TIP3 OH2 OT -0.834 15.9994 0 + 27486 WT2 2773 TIP3 H1 HT 0.417 1.008 0 + 27487 WT2 2773 TIP3 H2 HT 0.417 1.008 0 + 27488 WT2 2775 TIP3 OH2 OT -0.834 15.9994 0 + 27489 WT2 2775 TIP3 H1 HT 0.417 1.008 0 + 27490 WT2 2775 TIP3 H2 HT 0.417 1.008 0 + 27491 WT2 2793 TIP3 OH2 OT -0.834 15.9994 0 + 27492 WT2 2793 TIP3 H1 HT 0.417 1.008 0 + 27493 WT2 2793 TIP3 H2 HT 0.417 1.008 0 + 27494 WT2 2838 TIP3 OH2 OT -0.834 15.9994 0 + 27495 WT2 2838 TIP3 H1 HT 0.417 1.008 0 + 27496 WT2 2838 TIP3 H2 HT 0.417 1.008 0 + 27497 WT2 2859 TIP3 OH2 OT -0.834 15.9994 0 + 27498 WT2 2859 TIP3 H1 HT 0.417 1.008 0 + 27499 WT2 2859 TIP3 H2 HT 0.417 1.008 0 + 27500 WT2 2877 TIP3 OH2 OT -0.834 15.9994 0 + 27501 WT2 2877 TIP3 H1 HT 0.417 1.008 0 + 27502 WT2 2877 TIP3 H2 HT 0.417 1.008 0 + 27503 WT2 2878 TIP3 OH2 OT -0.834 15.9994 0 + 27504 WT2 2878 TIP3 H1 HT 0.417 1.008 0 + 27505 WT2 2878 TIP3 H2 HT 0.417 1.008 0 + 27506 WT2 2900 TIP3 OH2 OT -0.834 15.9994 0 + 27507 WT2 2900 TIP3 H1 HT 0.417 1.008 0 + 27508 WT2 2900 TIP3 H2 HT 0.417 1.008 0 + 27509 WT2 2903 TIP3 OH2 OT -0.834 15.9994 0 + 27510 WT2 2903 TIP3 H1 HT 0.417 1.008 0 + 27511 WT2 2903 TIP3 H2 HT 0.417 1.008 0 + 27512 WT2 2918 TIP3 OH2 OT -0.834 15.9994 0 + 27513 WT2 2918 TIP3 H1 HT 0.417 1.008 0 + 27514 WT2 2918 TIP3 H2 HT 0.417 1.008 0 + 27515 WT2 2919 TIP3 OH2 OT -0.834 15.9994 0 + 27516 WT2 2919 TIP3 H1 HT 0.417 1.008 0 + 27517 WT2 2919 TIP3 H2 HT 0.417 1.008 0 + 27518 WT2 2938 TIP3 OH2 OT -0.834 15.9994 0 + 27519 WT2 2938 TIP3 H1 HT 0.417 1.008 0 + 27520 WT2 2938 TIP3 H2 HT 0.417 1.008 0 + 27521 WT2 2942 TIP3 OH2 OT -0.834 15.9994 0 + 27522 WT2 2942 TIP3 H1 HT 0.417 1.008 0 + 27523 WT2 2942 TIP3 H2 HT 0.417 1.008 0 + 27524 WT2 2960 TIP3 OH2 OT -0.834 15.9994 0 + 27525 WT2 2960 TIP3 H1 HT 0.417 1.008 0 + 27526 WT2 2960 TIP3 H2 HT 0.417 1.008 0 + 27527 WT2 2961 TIP3 OH2 OT -0.834 15.9994 0 + 27528 WT2 2961 TIP3 H1 HT 0.417 1.008 0 + 27529 WT2 2961 TIP3 H2 HT 0.417 1.008 0 + 27530 WT2 2981 TIP3 OH2 OT -0.834 15.9994 0 + 27531 WT2 2981 TIP3 H1 HT 0.417 1.008 0 + 27532 WT2 2981 TIP3 H2 HT 0.417 1.008 0 + 27533 WT2 2984 TIP3 OH2 OT -0.834 15.9994 0 + 27534 WT2 2984 TIP3 H1 HT 0.417 1.008 0 + 27535 WT2 2984 TIP3 H2 HT 0.417 1.008 0 + 27536 WT2 2986 TIP3 OH2 OT -0.834 15.9994 0 + 27537 WT2 2986 TIP3 H1 HT 0.417 1.008 0 + 27538 WT2 2986 TIP3 H2 HT 0.417 1.008 0 + 27539 WT2 3002 TIP3 OH2 OT -0.834 15.9994 0 + 27540 WT2 3002 TIP3 H1 HT 0.417 1.008 0 + 27541 WT2 3002 TIP3 H2 HT 0.417 1.008 0 + 27542 WT2 3013 TIP3 OH2 OT -0.834 15.9994 0 + 27543 WT2 3013 TIP3 H1 HT 0.417 1.008 0 + 27544 WT2 3013 TIP3 H2 HT 0.417 1.008 0 + 27545 WT2 3085 TIP3 OH2 OT -0.834 15.9994 0 + 27546 WT2 3085 TIP3 H1 HT 0.417 1.008 0 + 27547 WT2 3085 TIP3 H2 HT 0.417 1.008 0 + 27548 WT2 3086 TIP3 OH2 OT -0.834 15.9994 0 + 27549 WT2 3086 TIP3 H1 HT 0.417 1.008 0 + 27550 WT2 3086 TIP3 H2 HT 0.417 1.008 0 + 27551 WT2 3087 TIP3 OH2 OT -0.834 15.9994 0 + 27552 WT2 3087 TIP3 H1 HT 0.417 1.008 0 + 27553 WT2 3087 TIP3 H2 HT 0.417 1.008 0 + 27554 WT2 3088 TIP3 OH2 OT -0.834 15.9994 0 + 27555 WT2 3088 TIP3 H1 HT 0.417 1.008 0 + 27556 WT2 3088 TIP3 H2 HT 0.417 1.008 0 + 27557 WT2 3091 TIP3 OH2 OT -0.834 15.9994 0 + 27558 WT2 3091 TIP3 H1 HT 0.417 1.008 0 + 27559 WT2 3091 TIP3 H2 HT 0.417 1.008 0 + 27560 WT2 3094 TIP3 OH2 OT -0.834 15.9994 0 + 27561 WT2 3094 TIP3 H1 HT 0.417 1.008 0 + 27562 WT2 3094 TIP3 H2 HT 0.417 1.008 0 + 27563 WT2 3109 TIP3 OH2 OT -0.834 15.9994 0 + 27564 WT2 3109 TIP3 H1 HT 0.417 1.008 0 + 27565 WT2 3109 TIP3 H2 HT 0.417 1.008 0 + 27566 WT2 3128 TIP3 OH2 OT -0.834 15.9994 0 + 27567 WT2 3128 TIP3 H1 HT 0.417 1.008 0 + 27568 WT2 3128 TIP3 H2 HT 0.417 1.008 0 + 27569 WT2 3129 TIP3 OH2 OT -0.834 15.9994 0 + 27570 WT2 3129 TIP3 H1 HT 0.417 1.008 0 + 27571 WT2 3129 TIP3 H2 HT 0.417 1.008 0 + 27572 WT2 3131 TIP3 OH2 OT -0.834 15.9994 0 + 27573 WT2 3131 TIP3 H1 HT 0.417 1.008 0 + 27574 WT2 3131 TIP3 H2 HT 0.417 1.008 0 + 27575 WT2 3150 TIP3 OH2 OT -0.834 15.9994 0 + 27576 WT2 3150 TIP3 H1 HT 0.417 1.008 0 + 27577 WT2 3150 TIP3 H2 HT 0.417 1.008 0 + 27578 WT2 3151 TIP3 OH2 OT -0.834 15.9994 0 + 27579 WT2 3151 TIP3 H1 HT 0.417 1.008 0 + 27580 WT2 3151 TIP3 H2 HT 0.417 1.008 0 + 27581 WT2 3176 TIP3 OH2 OT -0.834 15.9994 0 + 27582 WT2 3176 TIP3 H1 HT 0.417 1.008 0 + 27583 WT2 3176 TIP3 H2 HT 0.417 1.008 0 + 27584 WT2 3233 TIP3 OH2 OT -0.834 15.9994 0 + 27585 WT2 3233 TIP3 H1 HT 0.417 1.008 0 + 27586 WT2 3233 TIP3 H2 HT 0.417 1.008 0 + 27587 WT2 3257 TIP3 OH2 OT -0.834 15.9994 0 + 27588 WT2 3257 TIP3 H1 HT 0.417 1.008 0 + 27589 WT2 3257 TIP3 H2 HT 0.417 1.008 0 + 27590 WT2 3274 TIP3 OH2 OT -0.834 15.9994 0 + 27591 WT2 3274 TIP3 H1 HT 0.417 1.008 0 + 27592 WT2 3274 TIP3 H2 HT 0.417 1.008 0 + 27593 WT2 3275 TIP3 OH2 OT -0.834 15.9994 0 + 27594 WT2 3275 TIP3 H1 HT 0.417 1.008 0 + 27595 WT2 3275 TIP3 H2 HT 0.417 1.008 0 + 27596 WT2 3277 TIP3 OH2 OT -0.834 15.9994 0 + 27597 WT2 3277 TIP3 H1 HT 0.417 1.008 0 + 27598 WT2 3277 TIP3 H2 HT 0.417 1.008 0 + 27599 WT2 3278 TIP3 OH2 OT -0.834 15.9994 0 + 27600 WT2 3278 TIP3 H1 HT 0.417 1.008 0 + 27601 WT2 3278 TIP3 H2 HT 0.417 1.008 0 + 27602 WT2 3296 TIP3 OH2 OT -0.834 15.9994 0 + 27603 WT2 3296 TIP3 H1 HT 0.417 1.008 0 + 27604 WT2 3296 TIP3 H2 HT 0.417 1.008 0 + 27605 WT2 3298 TIP3 OH2 OT -0.834 15.9994 0 + 27606 WT2 3298 TIP3 H1 HT 0.417 1.008 0 + 27607 WT2 3298 TIP3 H2 HT 0.417 1.008 0 + 27608 WT2 3302 TIP3 OH2 OT -0.834 15.9994 0 + 27609 WT2 3302 TIP3 H1 HT 0.417 1.008 0 + 27610 WT2 3302 TIP3 H2 HT 0.417 1.008 0 + 27611 WT2 3317 TIP3 OH2 OT -0.834 15.9994 0 + 27612 WT2 3317 TIP3 H1 HT 0.417 1.008 0 + 27613 WT2 3317 TIP3 H2 HT 0.417 1.008 0 + 27614 WT2 3319 TIP3 OH2 OT -0.834 15.9994 0 + 27615 WT2 3319 TIP3 H1 HT 0.417 1.008 0 + 27616 WT2 3319 TIP3 H2 HT 0.417 1.008 0 + 27617 WT2 3322 TIP3 OH2 OT -0.834 15.9994 0 + 27618 WT2 3322 TIP3 H1 HT 0.417 1.008 0 + 27619 WT2 3322 TIP3 H2 HT 0.417 1.008 0 + 27620 WT2 3360 TIP3 OH2 OT -0.834 15.9994 0 + 27621 WT2 3360 TIP3 H1 HT 0.417 1.008 0 + 27622 WT2 3360 TIP3 H2 HT 0.417 1.008 0 + 27623 WT2 3382 TIP3 OH2 OT -0.834 15.9994 0 + 27624 WT2 3382 TIP3 H1 HT 0.417 1.008 0 + 27625 WT2 3382 TIP3 H2 HT 0.417 1.008 0 + 27626 WT2 3384 TIP3 OH2 OT -0.834 15.9994 0 + 27627 WT2 3384 TIP3 H1 HT 0.417 1.008 0 + 27628 WT2 3384 TIP3 H2 HT 0.417 1.008 0 + 27629 WT2 3402 TIP3 OH2 OT -0.834 15.9994 0 + 27630 WT2 3402 TIP3 H1 HT 0.417 1.008 0 + 27631 WT2 3402 TIP3 H2 HT 0.417 1.008 0 + 27632 WT2 3404 TIP3 OH2 OT -0.834 15.9994 0 + 27633 WT2 3404 TIP3 H1 HT 0.417 1.008 0 + 27634 WT2 3404 TIP3 H2 HT 0.417 1.008 0 + 27635 WT2 3424 TIP3 OH2 OT -0.834 15.9994 0 + 27636 WT2 3424 TIP3 H1 HT 0.417 1.008 0 + 27637 WT2 3424 TIP3 H2 HT 0.417 1.008 0 + 27638 WT2 3429 TIP3 OH2 OT -0.834 15.9994 0 + 27639 WT2 3429 TIP3 H1 HT 0.417 1.008 0 + 27640 WT2 3429 TIP3 H2 HT 0.417 1.008 0 + 27641 WT2 3442 TIP3 OH2 OT -0.834 15.9994 0 + 27642 WT2 3442 TIP3 H1 HT 0.417 1.008 0 + 27643 WT2 3442 TIP3 H2 HT 0.417 1.008 0 + 27644 WT2 3443 TIP3 OH2 OT -0.834 15.9994 0 + 27645 WT2 3443 TIP3 H1 HT 0.417 1.008 0 + 27646 WT2 3443 TIP3 H2 HT 0.417 1.008 0 + 27647 WT2 3444 TIP3 OH2 OT -0.834 15.9994 0 + 27648 WT2 3444 TIP3 H1 HT 0.417 1.008 0 + 27649 WT2 3444 TIP3 H2 HT 0.417 1.008 0 + 27650 WT2 3445 TIP3 OH2 OT -0.834 15.9994 0 + 27651 WT2 3445 TIP3 H1 HT 0.417 1.008 0 + 27652 WT2 3445 TIP3 H2 HT 0.417 1.008 0 + 27653 WT2 3446 TIP3 OH2 OT -0.834 15.9994 0 + 27654 WT2 3446 TIP3 H1 HT 0.417 1.008 0 + 27655 WT2 3446 TIP3 H2 HT 0.417 1.008 0 + 27656 WT2 3450 TIP3 OH2 OT -0.834 15.9994 0 + 27657 WT2 3450 TIP3 H1 HT 0.417 1.008 0 + 27658 WT2 3450 TIP3 H2 HT 0.417 1.008 0 + 27659 WT2 3465 TIP3 OH2 OT -0.834 15.9994 0 + 27660 WT2 3465 TIP3 H1 HT 0.417 1.008 0 + 27661 WT2 3465 TIP3 H2 HT 0.417 1.008 0 + 27662 WT2 3466 TIP3 OH2 OT -0.834 15.9994 0 + 27663 WT2 3466 TIP3 H1 HT 0.417 1.008 0 + 27664 WT2 3466 TIP3 H2 HT 0.417 1.008 0 + 27665 WT2 3486 TIP3 OH2 OT -0.834 15.9994 0 + 27666 WT2 3486 TIP3 H1 HT 0.417 1.008 0 + 27667 WT2 3486 TIP3 H2 HT 0.417 1.008 0 + 27668 WT2 3490 TIP3 OH2 OT -0.834 15.9994 0 + 27669 WT2 3490 TIP3 H1 HT 0.417 1.008 0 + 27670 WT2 3490 TIP3 H2 HT 0.417 1.008 0 + 27671 WT2 3492 TIP3 OH2 OT -0.834 15.9994 0 + 27672 WT2 3492 TIP3 H1 HT 0.417 1.008 0 + 27673 WT2 3492 TIP3 H2 HT 0.417 1.008 0 + 27674 WT2 3511 TIP3 OH2 OT -0.834 15.9994 0 + 27675 WT2 3511 TIP3 H1 HT 0.417 1.008 0 + 27676 WT2 3511 TIP3 H2 HT 0.417 1.008 0 + 27677 WT2 3526 TIP3 OH2 OT -0.834 15.9994 0 + 27678 WT2 3526 TIP3 H1 HT 0.417 1.008 0 + 27679 WT2 3526 TIP3 H2 HT 0.417 1.008 0 + 27680 WT2 3533 TIP3 OH2 OT -0.834 15.9994 0 + 27681 WT2 3533 TIP3 H1 HT 0.417 1.008 0 + 27682 WT2 3533 TIP3 H2 HT 0.417 1.008 0 + 27683 WT2 3573 TIP3 OH2 OT -0.834 15.9994 0 + 27684 WT2 3573 TIP3 H1 HT 0.417 1.008 0 + 27685 WT2 3573 TIP3 H2 HT 0.417 1.008 0 + 27686 WT2 3591 TIP3 OH2 OT -0.834 15.9994 0 + 27687 WT2 3591 TIP3 H1 HT 0.417 1.008 0 + 27688 WT2 3591 TIP3 H2 HT 0.417 1.008 0 + 27689 WT2 3593 TIP3 OH2 OT -0.834 15.9994 0 + 27690 WT2 3593 TIP3 H1 HT 0.417 1.008 0 + 27691 WT2 3593 TIP3 H2 HT 0.417 1.008 0 + 27692 WT2 3596 TIP3 OH2 OT -0.834 15.9994 0 + 27693 WT2 3596 TIP3 H1 HT 0.417 1.008 0 + 27694 WT2 3596 TIP3 H2 HT 0.417 1.008 0 + 27695 WT2 3612 TIP3 OH2 OT -0.834 15.9994 0 + 27696 WT2 3612 TIP3 H1 HT 0.417 1.008 0 + 27697 WT2 3612 TIP3 H2 HT 0.417 1.008 0 + 27698 WT2 3636 TIP3 OH2 OT -0.834 15.9994 0 + 27699 WT2 3636 TIP3 H1 HT 0.417 1.008 0 + 27700 WT2 3636 TIP3 H2 HT 0.417 1.008 0 + 27701 WT2 3650 TIP3 OH2 OT -0.834 15.9994 0 + 27702 WT2 3650 TIP3 H1 HT 0.417 1.008 0 + 27703 WT2 3650 TIP3 H2 HT 0.417 1.008 0 + 27704 WT2 3651 TIP3 OH2 OT -0.834 15.9994 0 + 27705 WT2 3651 TIP3 H1 HT 0.417 1.008 0 + 27706 WT2 3651 TIP3 H2 HT 0.417 1.008 0 + 27707 WT2 3674 TIP3 OH2 OT -0.834 15.9994 0 + 27708 WT2 3674 TIP3 H1 HT 0.417 1.008 0 + 27709 WT2 3674 TIP3 H2 HT 0.417 1.008 0 + 27710 WT2 3681 TIP3 OH2 OT -0.834 15.9994 0 + 27711 WT2 3681 TIP3 H1 HT 0.417 1.008 0 + 27712 WT2 3681 TIP3 H2 HT 0.417 1.008 0 + 27713 WT2 3693 TIP3 OH2 OT -0.834 15.9994 0 + 27714 WT2 3693 TIP3 H1 HT 0.417 1.008 0 + 27715 WT2 3693 TIP3 H2 HT 0.417 1.008 0 + 27716 WT2 3718 TIP3 OH2 OT -0.834 15.9994 0 + 27717 WT2 3718 TIP3 H1 HT 0.417 1.008 0 + 27718 WT2 3718 TIP3 H2 HT 0.417 1.008 0 + 27719 WT2 3719 TIP3 OH2 OT -0.834 15.9994 0 + 27720 WT2 3719 TIP3 H1 HT 0.417 1.008 0 + 27721 WT2 3719 TIP3 H2 HT 0.417 1.008 0 + 27722 WT2 3737 TIP3 OH2 OT -0.834 15.9994 0 + 27723 WT2 3737 TIP3 H1 HT 0.417 1.008 0 + 27724 WT2 3737 TIP3 H2 HT 0.417 1.008 0 + 27725 WT2 3757 TIP3 OH2 OT -0.834 15.9994 0 + 27726 WT2 3757 TIP3 H1 HT 0.417 1.008 0 + 27727 WT2 3757 TIP3 H2 HT 0.417 1.008 0 + 27728 WT2 3758 TIP3 OH2 OT -0.834 15.9994 0 + 27729 WT2 3758 TIP3 H1 HT 0.417 1.008 0 + 27730 WT2 3758 TIP3 H2 HT 0.417 1.008 0 + 27731 WT2 3762 TIP3 OH2 OT -0.834 15.9994 0 + 27732 WT2 3762 TIP3 H1 HT 0.417 1.008 0 + 27733 WT2 3762 TIP3 H2 HT 0.417 1.008 0 + 27734 WT2 3776 TIP3 OH2 OT -0.834 15.9994 0 + 27735 WT2 3776 TIP3 H1 HT 0.417 1.008 0 + 27736 WT2 3776 TIP3 H2 HT 0.417 1.008 0 + 27737 WT2 3779 TIP3 OH2 OT -0.834 15.9994 0 + 27738 WT2 3779 TIP3 H1 HT 0.417 1.008 0 + 27739 WT2 3779 TIP3 H2 HT 0.417 1.008 0 + 27740 WT2 3785 TIP3 OH2 OT -0.834 15.9994 0 + 27741 WT2 3785 TIP3 H1 HT 0.417 1.008 0 + 27742 WT2 3785 TIP3 H2 HT 0.417 1.008 0 + 27743 WT2 3798 TIP3 OH2 OT -0.834 15.9994 0 + 27744 WT2 3798 TIP3 H1 HT 0.417 1.008 0 + 27745 WT2 3798 TIP3 H2 HT 0.417 1.008 0 + 27746 WT2 3801 TIP3 OH2 OT -0.834 15.9994 0 + 27747 WT2 3801 TIP3 H1 HT 0.417 1.008 0 + 27748 WT2 3801 TIP3 H2 HT 0.417 1.008 0 + 27749 WT2 3805 TIP3 OH2 OT -0.834 15.9994 0 + 27750 WT2 3805 TIP3 H1 HT 0.417 1.008 0 + 27751 WT2 3805 TIP3 H2 HT 0.417 1.008 0 + 27752 WT2 3823 TIP3 OH2 OT -0.834 15.9994 0 + 27753 WT2 3823 TIP3 H1 HT 0.417 1.008 0 + 27754 WT2 3823 TIP3 H2 HT 0.417 1.008 0 + 27755 WT2 3826 TIP3 OH2 OT -0.834 15.9994 0 + 27756 WT2 3826 TIP3 H1 HT 0.417 1.008 0 + 27757 WT2 3826 TIP3 H2 HT 0.417 1.008 0 + 27758 WT2 3842 TIP3 OH2 OT -0.834 15.9994 0 + 27759 WT2 3842 TIP3 H1 HT 0.417 1.008 0 + 27760 WT2 3842 TIP3 H2 HT 0.417 1.008 0 + 27761 WT2 3846 TIP3 OH2 OT -0.834 15.9994 0 + 27762 WT2 3846 TIP3 H1 HT 0.417 1.008 0 + 27763 WT2 3846 TIP3 H2 HT 0.417 1.008 0 + 27764 WT2 3863 TIP3 OH2 OT -0.834 15.9994 0 + 27765 WT2 3863 TIP3 H1 HT 0.417 1.008 0 + 27766 WT2 3863 TIP3 H2 HT 0.417 1.008 0 + 27767 WT2 3865 TIP3 OH2 OT -0.834 15.9994 0 + 27768 WT2 3865 TIP3 H1 HT 0.417 1.008 0 + 27769 WT2 3865 TIP3 H2 HT 0.417 1.008 0 + 27770 WT2 3868 TIP3 OH2 OT -0.834 15.9994 0 + 27771 WT2 3868 TIP3 H1 HT 0.417 1.008 0 + 27772 WT2 3868 TIP3 H2 HT 0.417 1.008 0 + 27773 WT2 3882 TIP3 OH2 OT -0.834 15.9994 0 + 27774 WT2 3882 TIP3 H1 HT 0.417 1.008 0 + 27775 WT2 3882 TIP3 H2 HT 0.417 1.008 0 + 27776 WT2 3885 TIP3 OH2 OT -0.834 15.9994 0 + 27777 WT2 3885 TIP3 H1 HT 0.417 1.008 0 + 27778 WT2 3885 TIP3 H2 HT 0.417 1.008 0 + 27779 WT2 3886 TIP3 OH2 OT -0.834 15.9994 0 + 27780 WT2 3886 TIP3 H1 HT 0.417 1.008 0 + 27781 WT2 3886 TIP3 H2 HT 0.417 1.008 0 + 27782 WT2 3889 TIP3 OH2 OT -0.834 15.9994 0 + 27783 WT2 3889 TIP3 H1 HT 0.417 1.008 0 + 27784 WT2 3889 TIP3 H2 HT 0.417 1.008 0 + 27785 WT2 3927 TIP3 OH2 OT -0.834 15.9994 0 + 27786 WT2 3927 TIP3 H1 HT 0.417 1.008 0 + 27787 WT2 3927 TIP3 H2 HT 0.417 1.008 0 + 27788 WT2 3949 TIP3 OH2 OT -0.834 15.9994 0 + 27789 WT2 3949 TIP3 H1 HT 0.417 1.008 0 + 27790 WT2 3949 TIP3 H2 HT 0.417 1.008 0 + 27791 WT2 3986 TIP3 OH2 OT -0.834 15.9994 0 + 27792 WT2 3986 TIP3 H1 HT 0.417 1.008 0 + 27793 WT2 3986 TIP3 H2 HT 0.417 1.008 0 + 27794 WT2 3994 TIP3 OH2 OT -0.834 15.9994 0 + 27795 WT2 3994 TIP3 H1 HT 0.417 1.008 0 + 27796 WT2 3994 TIP3 H2 HT 0.417 1.008 0 + 27797 WT2 3996 TIP3 OH2 OT -0.834 15.9994 0 + 27798 WT2 3996 TIP3 H1 HT 0.417 1.008 0 + 27799 WT2 3996 TIP3 H2 HT 0.417 1.008 0 + 27800 WT2 4011 TIP3 OH2 OT -0.834 15.9994 0 + 27801 WT2 4011 TIP3 H1 HT 0.417 1.008 0 + 27802 WT2 4011 TIP3 H2 HT 0.417 1.008 0 + 27803 WT2 4012 TIP3 OH2 OT -0.834 15.9994 0 + 27804 WT2 4012 TIP3 H1 HT 0.417 1.008 0 + 27805 WT2 4012 TIP3 H2 HT 0.417 1.008 0 + 27806 WT2 4029 TIP3 OH2 OT -0.834 15.9994 0 + 27807 WT2 4029 TIP3 H1 HT 0.417 1.008 0 + 27808 WT2 4029 TIP3 H2 HT 0.417 1.008 0 + 27809 WT2 4033 TIP3 OH2 OT -0.834 15.9994 0 + 27810 WT2 4033 TIP3 H1 HT 0.417 1.008 0 + 27811 WT2 4033 TIP3 H2 HT 0.417 1.008 0 + 27812 WT2 4037 TIP3 OH2 OT -0.834 15.9994 0 + 27813 WT2 4037 TIP3 H1 HT 0.417 1.008 0 + 27814 WT2 4037 TIP3 H2 HT 0.417 1.008 0 + 27815 WT2 4055 TIP3 OH2 OT -0.834 15.9994 0 + 27816 WT2 4055 TIP3 H1 HT 0.417 1.008 0 + 27817 WT2 4055 TIP3 H2 HT 0.417 1.008 0 + 27818 WT2 4058 TIP3 OH2 OT -0.834 15.9994 0 + 27819 WT2 4058 TIP3 H1 HT 0.417 1.008 0 + 27820 WT2 4058 TIP3 H2 HT 0.417 1.008 0 + 27821 WT2 4093 TIP3 OH2 OT -0.834 15.9994 0 + 27822 WT2 4093 TIP3 H1 HT 0.417 1.008 0 + 27823 WT2 4093 TIP3 H2 HT 0.417 1.008 0 + 27824 WT2 4094 TIP3 OH2 OT -0.834 15.9994 0 + 27825 WT2 4094 TIP3 H1 HT 0.417 1.008 0 + 27826 WT2 4094 TIP3 H2 HT 0.417 1.008 0 + 27827 WT2 4097 TIP3 OH2 OT -0.834 15.9994 0 + 27828 WT2 4097 TIP3 H1 HT 0.417 1.008 0 + 27829 WT2 4097 TIP3 H2 HT 0.417 1.008 0 + 27830 WT2 4138 TIP3 OH2 OT -0.834 15.9994 0 + 27831 WT2 4138 TIP3 H1 HT 0.417 1.008 0 + 27832 WT2 4138 TIP3 H2 HT 0.417 1.008 0 + 27833 WT2 4142 TIP3 OH2 OT -0.834 15.9994 0 + 27834 WT2 4142 TIP3 H1 HT 0.417 1.008 0 + 27835 WT2 4142 TIP3 H2 HT 0.417 1.008 0 + 27836 WT2 4157 TIP3 OH2 OT -0.834 15.9994 0 + 27837 WT2 4157 TIP3 H1 HT 0.417 1.008 0 + 27838 WT2 4157 TIP3 H2 HT 0.417 1.008 0 + 27839 WT2 4158 TIP3 OH2 OT -0.834 15.9994 0 + 27840 WT2 4158 TIP3 H1 HT 0.417 1.008 0 + 27841 WT2 4158 TIP3 H2 HT 0.417 1.008 0 + 27842 WT2 4161 TIP3 OH2 OT -0.834 15.9994 0 + 27843 WT2 4161 TIP3 H1 HT 0.417 1.008 0 + 27844 WT2 4161 TIP3 H2 HT 0.417 1.008 0 + 27845 WT2 4179 TIP3 OH2 OT -0.834 15.9994 0 + 27846 WT2 4179 TIP3 H1 HT 0.417 1.008 0 + 27847 WT2 4179 TIP3 H2 HT 0.417 1.008 0 + 27848 WT2 4181 TIP3 OH2 OT -0.834 15.9994 0 + 27849 WT2 4181 TIP3 H1 HT 0.417 1.008 0 + 27850 WT2 4181 TIP3 H2 HT 0.417 1.008 0 + 27851 WT2 4184 TIP3 OH2 OT -0.834 15.9994 0 + 27852 WT2 4184 TIP3 H1 HT 0.417 1.008 0 + 27853 WT2 4184 TIP3 H2 HT 0.417 1.008 0 + 27854 WT2 4198 TIP3 OH2 OT -0.834 15.9994 0 + 27855 WT2 4198 TIP3 H1 HT 0.417 1.008 0 + 27856 WT2 4198 TIP3 H2 HT 0.417 1.008 0 + 27857 WT2 4200 TIP3 OH2 OT -0.834 15.9994 0 + 27858 WT2 4200 TIP3 H1 HT 0.417 1.008 0 + 27859 WT2 4200 TIP3 H2 HT 0.417 1.008 0 + 27860 WT2 4201 TIP3 OH2 OT -0.834 15.9994 0 + 27861 WT2 4201 TIP3 H1 HT 0.417 1.008 0 + 27862 WT2 4201 TIP3 H2 HT 0.417 1.008 0 + 27863 WT2 4224 TIP3 OH2 OT -0.834 15.9994 0 + 27864 WT2 4224 TIP3 H1 HT 0.417 1.008 0 + 27865 WT2 4224 TIP3 H2 HT 0.417 1.008 0 + 27866 WT2 4244 TIP3 OH2 OT -0.834 15.9994 0 + 27867 WT2 4244 TIP3 H1 HT 0.417 1.008 0 + 27868 WT2 4244 TIP3 H2 HT 0.417 1.008 0 + 27869 WT2 4246 TIP3 OH2 OT -0.834 15.9994 0 + 27870 WT2 4246 TIP3 H1 HT 0.417 1.008 0 + 27871 WT2 4246 TIP3 H2 HT 0.417 1.008 0 + 27872 WT2 4262 TIP3 OH2 OT -0.834 15.9994 0 + 27873 WT2 4262 TIP3 H1 HT 0.417 1.008 0 + 27874 WT2 4262 TIP3 H2 HT 0.417 1.008 0 + 27875 WT2 4264 TIP3 OH2 OT -0.834 15.9994 0 + 27876 WT2 4264 TIP3 H1 HT 0.417 1.008 0 + 27877 WT2 4264 TIP3 H2 HT 0.417 1.008 0 + 27878 WT2 4267 TIP3 OH2 OT -0.834 15.9994 0 + 27879 WT2 4267 TIP3 H1 HT 0.417 1.008 0 + 27880 WT2 4267 TIP3 H2 HT 0.417 1.008 0 + 27881 WT2 4282 TIP3 OH2 OT -0.834 15.9994 0 + 27882 WT2 4282 TIP3 H1 HT 0.417 1.008 0 + 27883 WT2 4282 TIP3 H2 HT 0.417 1.008 0 + 27884 WT2 4283 TIP3 OH2 OT -0.834 15.9994 0 + 27885 WT2 4283 TIP3 H1 HT 0.417 1.008 0 + 27886 WT2 4283 TIP3 H2 HT 0.417 1.008 0 + 27887 WT2 4289 TIP3 OH2 OT -0.834 15.9994 0 + 27888 WT2 4289 TIP3 H1 HT 0.417 1.008 0 + 27889 WT2 4289 TIP3 H2 HT 0.417 1.008 0 + 27890 WT2 4306 TIP3 OH2 OT -0.834 15.9994 0 + 27891 WT2 4306 TIP3 H1 HT 0.417 1.008 0 + 27892 WT2 4306 TIP3 H2 HT 0.417 1.008 0 + 27893 WT2 4307 TIP3 OH2 OT -0.834 15.9994 0 + 27894 WT2 4307 TIP3 H1 HT 0.417 1.008 0 + 27895 WT2 4307 TIP3 H2 HT 0.417 1.008 0 + 27896 WT2 4308 TIP3 OH2 OT -0.834 15.9994 0 + 27897 WT2 4308 TIP3 H1 HT 0.417 1.008 0 + 27898 WT2 4308 TIP3 H2 HT 0.417 1.008 0 + 27899 WT2 4309 TIP3 OH2 OT -0.834 15.9994 0 + 27900 WT2 4309 TIP3 H1 HT 0.417 1.008 0 + 27901 WT2 4309 TIP3 H2 HT 0.417 1.008 0 + 27902 WT2 4321 TIP3 OH2 OT -0.834 15.9994 0 + 27903 WT2 4321 TIP3 H1 HT 0.417 1.008 0 + 27904 WT2 4321 TIP3 H2 HT 0.417 1.008 0 + 27905 WT2 4328 TIP3 OH2 OT -0.834 15.9994 0 + 27906 WT2 4328 TIP3 H1 HT 0.417 1.008 0 + 27907 WT2 4328 TIP3 H2 HT 0.417 1.008 0 + 27908 WT2 4330 TIP3 OH2 OT -0.834 15.9994 0 + 27909 WT2 4330 TIP3 H1 HT 0.417 1.008 0 + 27910 WT2 4330 TIP3 H2 HT 0.417 1.008 0 + 27911 WT2 4363 TIP3 OH2 OT -0.834 15.9994 0 + 27912 WT2 4363 TIP3 H1 HT 0.417 1.008 0 + 27913 WT2 4363 TIP3 H2 HT 0.417 1.008 0 + 27914 WT2 4372 TIP3 OH2 OT -0.834 15.9994 0 + 27915 WT2 4372 TIP3 H1 HT 0.417 1.008 0 + 27916 WT2 4372 TIP3 H2 HT 0.417 1.008 0 + 27917 WT2 4387 TIP3 OH2 OT -0.834 15.9994 0 + 27918 WT2 4387 TIP3 H1 HT 0.417 1.008 0 + 27919 WT2 4387 TIP3 H2 HT 0.417 1.008 0 + 27920 WT2 4392 TIP3 OH2 OT -0.834 15.9994 0 + 27921 WT2 4392 TIP3 H1 HT 0.417 1.008 0 + 27922 WT2 4392 TIP3 H2 HT 0.417 1.008 0 + 27923 WT2 4411 TIP3 OH2 OT -0.834 15.9994 0 + 27924 WT2 4411 TIP3 H1 HT 0.417 1.008 0 + 27925 WT2 4411 TIP3 H2 HT 0.417 1.008 0 + 27926 WT2 4414 TIP3 OH2 OT -0.834 15.9994 0 + 27927 WT2 4414 TIP3 H1 HT 0.417 1.008 0 + 27928 WT2 4414 TIP3 H2 HT 0.417 1.008 0 + 27929 WT2 4437 TIP3 OH2 OT -0.834 15.9994 0 + 27930 WT2 4437 TIP3 H1 HT 0.417 1.008 0 + 27931 WT2 4437 TIP3 H2 HT 0.417 1.008 0 + 27932 WT2 4452 TIP3 OH2 OT -0.834 15.9994 0 + 27933 WT2 4452 TIP3 H1 HT 0.417 1.008 0 + 27934 WT2 4452 TIP3 H2 HT 0.417 1.008 0 + 27935 WT2 4455 TIP3 OH2 OT -0.834 15.9994 0 + 27936 WT2 4455 TIP3 H1 HT 0.417 1.008 0 + 27937 WT2 4455 TIP3 H2 HT 0.417 1.008 0 + 27938 WT2 4473 TIP3 OH2 OT -0.834 15.9994 0 + 27939 WT2 4473 TIP3 H1 HT 0.417 1.008 0 + 27940 WT2 4473 TIP3 H2 HT 0.417 1.008 0 + 27941 WT2 4477 TIP3 OH2 OT -0.834 15.9994 0 + 27942 WT2 4477 TIP3 H1 HT 0.417 1.008 0 + 27943 WT2 4477 TIP3 H2 HT 0.417 1.008 0 + 27944 WT2 4478 TIP3 OH2 OT -0.834 15.9994 0 + 27945 WT2 4478 TIP3 H1 HT 0.417 1.008 0 + 27946 WT2 4478 TIP3 H2 HT 0.417 1.008 0 + 27947 WT2 4492 TIP3 OH2 OT -0.834 15.9994 0 + 27948 WT2 4492 TIP3 H1 HT 0.417 1.008 0 + 27949 WT2 4492 TIP3 H2 HT 0.417 1.008 0 + 27950 WT2 4500 TIP3 OH2 OT -0.834 15.9994 0 + 27951 WT2 4500 TIP3 H1 HT 0.417 1.008 0 + 27952 WT2 4500 TIP3 H2 HT 0.417 1.008 0 + 27953 WT2 4513 TIP3 OH2 OT -0.834 15.9994 0 + 27954 WT2 4513 TIP3 H1 HT 0.417 1.008 0 + 27955 WT2 4513 TIP3 H2 HT 0.417 1.008 0 + 27956 WT2 4519 TIP3 OH2 OT -0.834 15.9994 0 + 27957 WT2 4519 TIP3 H1 HT 0.417 1.008 0 + 27958 WT2 4519 TIP3 H2 HT 0.417 1.008 0 + 27959 WT2 4553 TIP3 OH2 OT -0.834 15.9994 0 + 27960 WT2 4553 TIP3 H1 HT 0.417 1.008 0 + 27961 WT2 4553 TIP3 H2 HT 0.417 1.008 0 + 27962 WT2 4558 TIP3 OH2 OT -0.834 15.9994 0 + 27963 WT2 4558 TIP3 H1 HT 0.417 1.008 0 + 27964 WT2 4558 TIP3 H2 HT 0.417 1.008 0 + 27965 WT2 4561 TIP3 OH2 OT -0.834 15.9994 0 + 27966 WT2 4561 TIP3 H1 HT 0.417 1.008 0 + 27967 WT2 4561 TIP3 H2 HT 0.417 1.008 0 + 27968 WT2 4582 TIP3 OH2 OT -0.834 15.9994 0 + 27969 WT2 4582 TIP3 H1 HT 0.417 1.008 0 + 27970 WT2 4582 TIP3 H2 HT 0.417 1.008 0 + 27971 WT2 4599 TIP3 OH2 OT -0.834 15.9994 0 + 27972 WT2 4599 TIP3 H1 HT 0.417 1.008 0 + 27973 WT2 4599 TIP3 H2 HT 0.417 1.008 0 + 27974 WT2 4600 TIP3 OH2 OT -0.834 15.9994 0 + 27975 WT2 4600 TIP3 H1 HT 0.417 1.008 0 + 27976 WT2 4600 TIP3 H2 HT 0.417 1.008 0 + 27977 WT2 4622 TIP3 OH2 OT -0.834 15.9994 0 + 27978 WT2 4622 TIP3 H1 HT 0.417 1.008 0 + 27979 WT2 4622 TIP3 H2 HT 0.417 1.008 0 + 27980 WT2 4629 TIP3 OH2 OT -0.834 15.9994 0 + 27981 WT2 4629 TIP3 H1 HT 0.417 1.008 0 + 27982 WT2 4629 TIP3 H2 HT 0.417 1.008 0 + 27983 WT2 4641 TIP3 OH2 OT -0.834 15.9994 0 + 27984 WT2 4641 TIP3 H1 HT 0.417 1.008 0 + 27985 WT2 4641 TIP3 H2 HT 0.417 1.008 0 + 27986 WT2 4643 TIP3 OH2 OT -0.834 15.9994 0 + 27987 WT2 4643 TIP3 H1 HT 0.417 1.008 0 + 27988 WT2 4643 TIP3 H2 HT 0.417 1.008 0 + 27989 WT2 4661 TIP3 OH2 OT -0.834 15.9994 0 + 27990 WT2 4661 TIP3 H1 HT 0.417 1.008 0 + 27991 WT2 4661 TIP3 H2 HT 0.417 1.008 0 + 27992 WT2 4664 TIP3 OH2 OT -0.834 15.9994 0 + 27993 WT2 4664 TIP3 H1 HT 0.417 1.008 0 + 27994 WT2 4664 TIP3 H2 HT 0.417 1.008 0 + 27995 WT2 4705 TIP3 OH2 OT -0.834 15.9994 0 + 27996 WT2 4705 TIP3 H1 HT 0.417 1.008 0 + 27997 WT2 4705 TIP3 H2 HT 0.417 1.008 0 + 27998 WT2 4729 TIP3 OH2 OT -0.834 15.9994 0 + 27999 WT2 4729 TIP3 H1 HT 0.417 1.008 0 + 28000 WT2 4729 TIP3 H2 HT 0.417 1.008 0 + 28001 WT2 4767 TIP3 OH2 OT -0.834 15.9994 0 + 28002 WT2 4767 TIP3 H1 HT 0.417 1.008 0 + 28003 WT2 4767 TIP3 H2 HT 0.417 1.008 0 + 28004 WT2 4787 TIP3 OH2 OT -0.834 15.9994 0 + 28005 WT2 4787 TIP3 H1 HT 0.417 1.008 0 + 28006 WT2 4787 TIP3 H2 HT 0.417 1.008 0 + 28007 WT2 4788 TIP3 OH2 OT -0.834 15.9994 0 + 28008 WT2 4788 TIP3 H1 HT 0.417 1.008 0 + 28009 WT2 4788 TIP3 H2 HT 0.417 1.008 0 + 28010 WT2 4806 TIP3 OH2 OT -0.834 15.9994 0 + 28011 WT2 4806 TIP3 H1 HT 0.417 1.008 0 + 28012 WT2 4806 TIP3 H2 HT 0.417 1.008 0 + 28013 WT2 4808 TIP3 OH2 OT -0.834 15.9994 0 + 28014 WT2 4808 TIP3 H1 HT 0.417 1.008 0 + 28015 WT2 4808 TIP3 H2 HT 0.417 1.008 0 + 28016 WT2 4809 TIP3 OH2 OT -0.834 15.9994 0 + 28017 WT2 4809 TIP3 H1 HT 0.417 1.008 0 + 28018 WT2 4809 TIP3 H2 HT 0.417 1.008 0 + 28019 WT2 4812 TIP3 OH2 OT -0.834 15.9994 0 + 28020 WT2 4812 TIP3 H1 HT 0.417 1.008 0 + 28021 WT2 4812 TIP3 H2 HT 0.417 1.008 0 + 28022 WT2 4833 TIP3 OH2 OT -0.834 15.9994 0 + 28023 WT2 4833 TIP3 H1 HT 0.417 1.008 0 + 28024 WT2 4833 TIP3 H2 HT 0.417 1.008 0 + 28025 WT2 4834 TIP3 OH2 OT -0.834 15.9994 0 + 28026 WT2 4834 TIP3 H1 HT 0.417 1.008 0 + 28027 WT2 4834 TIP3 H2 HT 0.417 1.008 0 + 28028 WT2 4836 TIP3 OH2 OT -0.834 15.9994 0 + 28029 WT2 4836 TIP3 H1 HT 0.417 1.008 0 + 28030 WT2 4836 TIP3 H2 HT 0.417 1.008 0 + 28031 WT2 4851 TIP3 OH2 OT -0.834 15.9994 0 + 28032 WT2 4851 TIP3 H1 HT 0.417 1.008 0 + 28033 WT2 4851 TIP3 H2 HT 0.417 1.008 0 + 28034 WT2 4852 TIP3 OH2 OT -0.834 15.9994 0 + 28035 WT2 4852 TIP3 H1 HT 0.417 1.008 0 + 28036 WT2 4852 TIP3 H2 HT 0.417 1.008 0 + 28037 WT2 4853 TIP3 OH2 OT -0.834 15.9994 0 + 28038 WT2 4853 TIP3 H1 HT 0.417 1.008 0 + 28039 WT2 4853 TIP3 H2 HT 0.417 1.008 0 + 28040 WT2 4872 TIP3 OH2 OT -0.834 15.9994 0 + 28041 WT2 4872 TIP3 H1 HT 0.417 1.008 0 + 28042 WT2 4872 TIP3 H2 HT 0.417 1.008 0 + 28043 WT2 4890 TIP3 OH2 OT -0.834 15.9994 0 + 28044 WT2 4890 TIP3 H1 HT 0.417 1.008 0 + 28045 WT2 4890 TIP3 H2 HT 0.417 1.008 0 + 28046 WT2 4914 TIP3 OH2 OT -0.834 15.9994 0 + 28047 WT2 4914 TIP3 H1 HT 0.417 1.008 0 + 28048 WT2 4914 TIP3 H2 HT 0.417 1.008 0 + 28049 WT2 4916 TIP3 OH2 OT -0.834 15.9994 0 + 28050 WT2 4916 TIP3 H1 HT 0.417 1.008 0 + 28051 WT2 4916 TIP3 H2 HT 0.417 1.008 0 + 28052 WT2 4934 TIP3 OH2 OT -0.834 15.9994 0 + 28053 WT2 4934 TIP3 H1 HT 0.417 1.008 0 + 28054 WT2 4934 TIP3 H2 HT 0.417 1.008 0 + 28055 WT2 4937 TIP3 OH2 OT -0.834 15.9994 0 + 28056 WT2 4937 TIP3 H1 HT 0.417 1.008 0 + 28057 WT2 4937 TIP3 H2 HT 0.417 1.008 0 + 28058 WT2 4956 TIP3 OH2 OT -0.834 15.9994 0 + 28059 WT2 4956 TIP3 H1 HT 0.417 1.008 0 + 28060 WT2 4956 TIP3 H2 HT 0.417 1.008 0 + 28061 WT2 4980 TIP3 OH2 OT -0.834 15.9994 0 + 28062 WT2 4980 TIP3 H1 HT 0.417 1.008 0 + 28063 WT2 4980 TIP3 H2 HT 0.417 1.008 0 + 28064 WT2 4996 TIP3 OH2 OT -0.834 15.9994 0 + 28065 WT2 4996 TIP3 H1 HT 0.417 1.008 0 + 28066 WT2 4996 TIP3 H2 HT 0.417 1.008 0 + 28067 WT2 4998 TIP3 OH2 OT -0.834 15.9994 0 + 28068 WT2 4998 TIP3 H1 HT 0.417 1.008 0 + 28069 WT2 4998 TIP3 H2 HT 0.417 1.008 0 + 28070 WT2 5019 TIP3 OH2 OT -0.834 15.9994 0 + 28071 WT2 5019 TIP3 H1 HT 0.417 1.008 0 + 28072 WT2 5019 TIP3 H2 HT 0.417 1.008 0 + 28073 WT2 5040 TIP3 OH2 OT -0.834 15.9994 0 + 28074 WT2 5040 TIP3 H1 HT 0.417 1.008 0 + 28075 WT2 5040 TIP3 H2 HT 0.417 1.008 0 + 28076 WT2 5063 TIP3 OH2 OT -0.834 15.9994 0 + 28077 WT2 5063 TIP3 H1 HT 0.417 1.008 0 + 28078 WT2 5063 TIP3 H2 HT 0.417 1.008 0 + 28079 WT2 5146 TIP3 OH2 OT -0.834 15.9994 0 + 28080 WT2 5146 TIP3 H1 HT 0.417 1.008 0 + 28081 WT2 5146 TIP3 H2 HT 0.417 1.008 0 + 28082 WT2 5162 TIP3 OH2 OT -0.834 15.9994 0 + 28083 WT2 5162 TIP3 H1 HT 0.417 1.008 0 + 28084 WT2 5162 TIP3 H2 HT 0.417 1.008 0 + 28085 WT2 5168 TIP3 OH2 OT -0.834 15.9994 0 + 28086 WT2 5168 TIP3 H1 HT 0.417 1.008 0 + 28087 WT2 5168 TIP3 H2 HT 0.417 1.008 0 + 28088 WT2 5188 TIP3 OH2 OT -0.834 15.9994 0 + 28089 WT2 5188 TIP3 H1 HT 0.417 1.008 0 + 28090 WT2 5188 TIP3 H2 HT 0.417 1.008 0 + 28091 WT2 5189 TIP3 OH2 OT -0.834 15.9994 0 + 28092 WT2 5189 TIP3 H1 HT 0.417 1.008 0 + 28093 WT2 5189 TIP3 H2 HT 0.417 1.008 0 + 28094 WT2 5193 TIP3 OH2 OT -0.834 15.9994 0 + 28095 WT2 5193 TIP3 H1 HT 0.417 1.008 0 + 28096 WT2 5193 TIP3 H2 HT 0.417 1.008 0 + 28097 WT2 5230 TIP3 OH2 OT -0.834 15.9994 0 + 28098 WT2 5230 TIP3 H1 HT 0.417 1.008 0 + 28099 WT2 5230 TIP3 H2 HT 0.417 1.008 0 + 28100 WT2 5251 TIP3 OH2 OT -0.834 15.9994 0 + 28101 WT2 5251 TIP3 H1 HT 0.417 1.008 0 + 28102 WT2 5251 TIP3 H2 HT 0.417 1.008 0 + 28103 WT2 5253 TIP3 OH2 OT -0.834 15.9994 0 + 28104 WT2 5253 TIP3 H1 HT 0.417 1.008 0 + 28105 WT2 5253 TIP3 H2 HT 0.417 1.008 0 + 28106 WT2 5259 TIP3 OH2 OT -0.834 15.9994 0 + 28107 WT2 5259 TIP3 H1 HT 0.417 1.008 0 + 28108 WT2 5259 TIP3 H2 HT 0.417 1.008 0 + 28109 WT2 5270 TIP3 OH2 OT -0.834 15.9994 0 + 28110 WT2 5270 TIP3 H1 HT 0.417 1.008 0 + 28111 WT2 5270 TIP3 H2 HT 0.417 1.008 0 + 28112 WT2 5272 TIP3 OH2 OT -0.834 15.9994 0 + 28113 WT2 5272 TIP3 H1 HT 0.417 1.008 0 + 28114 WT2 5272 TIP3 H2 HT 0.417 1.008 0 + 28115 WT2 5275 TIP3 OH2 OT -0.834 15.9994 0 + 28116 WT2 5275 TIP3 H1 HT 0.417 1.008 0 + 28117 WT2 5275 TIP3 H2 HT 0.417 1.008 0 + 28118 WT2 5292 TIP3 OH2 OT -0.834 15.9994 0 + 28119 WT2 5292 TIP3 H1 HT 0.417 1.008 0 + 28120 WT2 5292 TIP3 H2 HT 0.417 1.008 0 + 28121 WT2 5293 TIP3 OH2 OT -0.834 15.9994 0 + 28122 WT2 5293 TIP3 H1 HT 0.417 1.008 0 + 28123 WT2 5293 TIP3 H2 HT 0.417 1.008 0 + 28124 WT2 5317 TIP3 OH2 OT -0.834 15.9994 0 + 28125 WT2 5317 TIP3 H1 HT 0.417 1.008 0 + 28126 WT2 5317 TIP3 H2 HT 0.417 1.008 0 + 28127 WT2 5335 TIP3 OH2 OT -0.834 15.9994 0 + 28128 WT2 5335 TIP3 H1 HT 0.417 1.008 0 + 28129 WT2 5335 TIP3 H2 HT 0.417 1.008 0 + 28130 WT2 5355 TIP3 OH2 OT -0.834 15.9994 0 + 28131 WT2 5355 TIP3 H1 HT 0.417 1.008 0 + 28132 WT2 5355 TIP3 H2 HT 0.417 1.008 0 + 28133 WT2 5356 TIP3 OH2 OT -0.834 15.9994 0 + 28134 WT2 5356 TIP3 H1 HT 0.417 1.008 0 + 28135 WT2 5356 TIP3 H2 HT 0.417 1.008 0 + 28136 WT2 5357 TIP3 OH2 OT -0.834 15.9994 0 + 28137 WT2 5357 TIP3 H1 HT 0.417 1.008 0 + 28138 WT2 5357 TIP3 H2 HT 0.417 1.008 0 + 28139 WT2 5358 TIP3 OH2 OT -0.834 15.9994 0 + 28140 WT2 5358 TIP3 H1 HT 0.417 1.008 0 + 28141 WT2 5358 TIP3 H2 HT 0.417 1.008 0 + 28142 WT2 5375 TIP3 OH2 OT -0.834 15.9994 0 + 28143 WT2 5375 TIP3 H1 HT 0.417 1.008 0 + 28144 WT2 5375 TIP3 H2 HT 0.417 1.008 0 + 28145 WT2 5380 TIP3 OH2 OT -0.834 15.9994 0 + 28146 WT2 5380 TIP3 H1 HT 0.417 1.008 0 + 28147 WT2 5380 TIP3 H2 HT 0.417 1.008 0 + 28148 WT2 5381 TIP3 OH2 OT -0.834 15.9994 0 + 28149 WT2 5381 TIP3 H1 HT 0.417 1.008 0 + 28150 WT2 5381 TIP3 H2 HT 0.417 1.008 0 + 28151 WT2 5396 TIP3 OH2 OT -0.834 15.9994 0 + 28152 WT2 5396 TIP3 H1 HT 0.417 1.008 0 + 28153 WT2 5396 TIP3 H2 HT 0.417 1.008 0 + 28154 WT2 5418 TIP3 OH2 OT -0.834 15.9994 0 + 28155 WT2 5418 TIP3 H1 HT 0.417 1.008 0 + 28156 WT2 5418 TIP3 H2 HT 0.417 1.008 0 + 28157 WT2 5422 TIP3 OH2 OT -0.834 15.9994 0 + 28158 WT2 5422 TIP3 H1 HT 0.417 1.008 0 + 28159 WT2 5422 TIP3 H2 HT 0.417 1.008 0 + 28160 WT2 5434 TIP3 OH2 OT -0.834 15.9994 0 + 28161 WT2 5434 TIP3 H1 HT 0.417 1.008 0 + 28162 WT2 5434 TIP3 H2 HT 0.417 1.008 0 + 28163 WT2 5460 TIP3 OH2 OT -0.834 15.9994 0 + 28164 WT2 5460 TIP3 H1 HT 0.417 1.008 0 + 28165 WT2 5460 TIP3 H2 HT 0.417 1.008 0 + 28166 WT2 5462 TIP3 OH2 OT -0.834 15.9994 0 + 28167 WT2 5462 TIP3 H1 HT 0.417 1.008 0 + 28168 WT2 5462 TIP3 H2 HT 0.417 1.008 0 + 28169 WT2 5481 TIP3 OH2 OT -0.834 15.9994 0 + 28170 WT2 5481 TIP3 H1 HT 0.417 1.008 0 + 28171 WT2 5481 TIP3 H2 HT 0.417 1.008 0 + 28172 WT2 5482 TIP3 OH2 OT -0.834 15.9994 0 + 28173 WT2 5482 TIP3 H1 HT 0.417 1.008 0 + 28174 WT2 5482 TIP3 H2 HT 0.417 1.008 0 + 28175 WT2 5483 TIP3 OH2 OT -0.834 15.9994 0 + 28176 WT2 5483 TIP3 H1 HT 0.417 1.008 0 + 28177 WT2 5483 TIP3 H2 HT 0.417 1.008 0 + 28178 WT2 5486 TIP3 OH2 OT -0.834 15.9994 0 + 28179 WT2 5486 TIP3 H1 HT 0.417 1.008 0 + 28180 WT2 5486 TIP3 H2 HT 0.417 1.008 0 + 28181 WT2 5522 TIP3 OH2 OT -0.834 15.9994 0 + 28182 WT2 5522 TIP3 H1 HT 0.417 1.008 0 + 28183 WT2 5522 TIP3 H2 HT 0.417 1.008 0 + 28184 WT2 5527 TIP3 OH2 OT -0.834 15.9994 0 + 28185 WT2 5527 TIP3 H1 HT 0.417 1.008 0 + 28186 WT2 5527 TIP3 H2 HT 0.417 1.008 0 + 28187 WT2 5545 TIP3 OH2 OT -0.834 15.9994 0 + 28188 WT2 5545 TIP3 H1 HT 0.417 1.008 0 + 28189 WT2 5545 TIP3 H2 HT 0.417 1.008 0 + 28190 WT2 5564 TIP3 OH2 OT -0.834 15.9994 0 + 28191 WT2 5564 TIP3 H1 HT 0.417 1.008 0 + 28192 WT2 5564 TIP3 H2 HT 0.417 1.008 0 + 28193 WT2 5567 TIP3 OH2 OT -0.834 15.9994 0 + 28194 WT2 5567 TIP3 H1 HT 0.417 1.008 0 + 28195 WT2 5567 TIP3 H2 HT 0.417 1.008 0 + 28196 WT2 5606 TIP3 OH2 OT -0.834 15.9994 0 + 28197 WT2 5606 TIP3 H1 HT 0.417 1.008 0 + 28198 WT2 5606 TIP3 H2 HT 0.417 1.008 0 + 28199 WT2 5607 TIP3 OH2 OT -0.834 15.9994 0 + 28200 WT2 5607 TIP3 H1 HT 0.417 1.008 0 + 28201 WT2 5607 TIP3 H2 HT 0.417 1.008 0 + 28202 WT2 5608 TIP3 OH2 OT -0.834 15.9994 0 + 28203 WT2 5608 TIP3 H1 HT 0.417 1.008 0 + 28204 WT2 5608 TIP3 H2 HT 0.417 1.008 0 + 28205 WT2 5609 TIP3 OH2 OT -0.834 15.9994 0 + 28206 WT2 5609 TIP3 H1 HT 0.417 1.008 0 + 28207 WT2 5609 TIP3 H2 HT 0.417 1.008 0 + 28208 WT2 5612 TIP3 OH2 OT -0.834 15.9994 0 + 28209 WT2 5612 TIP3 H1 HT 0.417 1.008 0 + 28210 WT2 5612 TIP3 H2 HT 0.417 1.008 0 + 28211 WT2 5626 TIP3 OH2 OT -0.834 15.9994 0 + 28212 WT2 5626 TIP3 H1 HT 0.417 1.008 0 + 28213 WT2 5626 TIP3 H2 HT 0.417 1.008 0 + 28214 WT2 5630 TIP3 OH2 OT -0.834 15.9994 0 + 28215 WT2 5630 TIP3 H1 HT 0.417 1.008 0 + 28216 WT2 5630 TIP3 H2 HT 0.417 1.008 0 + 28217 WT2 5631 TIP3 OH2 OT -0.834 15.9994 0 + 28218 WT2 5631 TIP3 H1 HT 0.417 1.008 0 + 28219 WT2 5631 TIP3 H2 HT 0.417 1.008 0 + 28220 WT2 5650 TIP3 OH2 OT -0.834 15.9994 0 + 28221 WT2 5650 TIP3 H1 HT 0.417 1.008 0 + 28222 WT2 5650 TIP3 H2 HT 0.417 1.008 0 + 28223 WT2 5651 TIP3 OH2 OT -0.834 15.9994 0 + 28224 WT2 5651 TIP3 H1 HT 0.417 1.008 0 + 28225 WT2 5651 TIP3 H2 HT 0.417 1.008 0 + 28226 WT2 5669 TIP3 OH2 OT -0.834 15.9994 0 + 28227 WT2 5669 TIP3 H1 HT 0.417 1.008 0 + 28228 WT2 5669 TIP3 H2 HT 0.417 1.008 0 + 28229 WT2 5672 TIP3 OH2 OT -0.834 15.9994 0 + 28230 WT2 5672 TIP3 H1 HT 0.417 1.008 0 + 28231 WT2 5672 TIP3 H2 HT 0.417 1.008 0 + 28232 WT2 5687 TIP3 OH2 OT -0.834 15.9994 0 + 28233 WT2 5687 TIP3 H1 HT 0.417 1.008 0 + 28234 WT2 5687 TIP3 H2 HT 0.417 1.008 0 + 28235 WT2 5692 TIP3 OH2 OT -0.834 15.9994 0 + 28236 WT2 5692 TIP3 H1 HT 0.417 1.008 0 + 28237 WT2 5692 TIP3 H2 HT 0.417 1.008 0 + 28238 WT2 5730 TIP3 OH2 OT -0.834 15.9994 0 + 28239 WT2 5730 TIP3 H1 HT 0.417 1.008 0 + 28240 WT2 5730 TIP3 H2 HT 0.417 1.008 0 + 28241 WT2 5755 TIP3 OH2 OT -0.834 15.9994 0 + 28242 WT2 5755 TIP3 H1 HT 0.417 1.008 0 + 28243 WT2 5755 TIP3 H2 HT 0.417 1.008 0 + 28244 WT2 5775 TIP3 OH2 OT -0.834 15.9994 0 + 28245 WT2 5775 TIP3 H1 HT 0.417 1.008 0 + 28246 WT2 5775 TIP3 H2 HT 0.417 1.008 0 + 28247 WT2 5777 TIP3 OH2 OT -0.834 15.9994 0 + 28248 WT2 5777 TIP3 H1 HT 0.417 1.008 0 + 28249 WT2 5777 TIP3 H2 HT 0.417 1.008 0 + 28250 WT2 5779 TIP3 OH2 OT -0.834 15.9994 0 + 28251 WT2 5779 TIP3 H1 HT 0.417 1.008 0 + 28252 WT2 5779 TIP3 H2 HT 0.417 1.008 0 + 28253 WT2 5797 TIP3 OH2 OT -0.834 15.9994 0 + 28254 WT2 5797 TIP3 H1 HT 0.417 1.008 0 + 28255 WT2 5797 TIP3 H2 HT 0.417 1.008 0 + 28256 WT2 5818 TIP3 OH2 OT -0.834 15.9994 0 + 28257 WT2 5818 TIP3 H1 HT 0.417 1.008 0 + 28258 WT2 5818 TIP3 H2 HT 0.417 1.008 0 + 28259 WT2 5819 TIP3 OH2 OT -0.834 15.9994 0 + 28260 WT2 5819 TIP3 H1 HT 0.417 1.008 0 + 28261 WT2 5819 TIP3 H2 HT 0.417 1.008 0 + 28262 WT2 5822 TIP3 OH2 OT -0.834 15.9994 0 + 28263 WT2 5822 TIP3 H1 HT 0.417 1.008 0 + 28264 WT2 5822 TIP3 H2 HT 0.417 1.008 0 + 28265 WT2 5837 TIP3 OH2 OT -0.834 15.9994 0 + 28266 WT2 5837 TIP3 H1 HT 0.417 1.008 0 + 28267 WT2 5837 TIP3 H2 HT 0.417 1.008 0 + 28268 WT2 5839 TIP3 OH2 OT -0.834 15.9994 0 + 28269 WT2 5839 TIP3 H1 HT 0.417 1.008 0 + 28270 WT2 5839 TIP3 H2 HT 0.417 1.008 0 + 28271 WT2 5840 TIP3 OH2 OT -0.834 15.9994 0 + 28272 WT2 5840 TIP3 H1 HT 0.417 1.008 0 + 28273 WT2 5840 TIP3 H2 HT 0.417 1.008 0 + 28274 WT2 5843 TIP3 OH2 OT -0.834 15.9994 0 + 28275 WT2 5843 TIP3 H1 HT 0.417 1.008 0 + 28276 WT2 5843 TIP3 H2 HT 0.417 1.008 0 + 28277 WT2 5881 TIP3 OH2 OT -0.834 15.9994 0 + 28278 WT2 5881 TIP3 H1 HT 0.417 1.008 0 + 28279 WT2 5881 TIP3 H2 HT 0.417 1.008 0 + 28280 WT2 5883 TIP3 OH2 OT -0.834 15.9994 0 + 28281 WT2 5883 TIP3 H1 HT 0.417 1.008 0 + 28282 WT2 5883 TIP3 H2 HT 0.417 1.008 0 + 28283 WT2 5905 TIP3 OH2 OT -0.834 15.9994 0 + 28284 WT2 5905 TIP3 H1 HT 0.417 1.008 0 + 28285 WT2 5905 TIP3 H2 HT 0.417 1.008 0 + 28286 WT2 5920 TIP3 OH2 OT -0.834 15.9994 0 + 28287 WT2 5920 TIP3 H1 HT 0.417 1.008 0 + 28288 WT2 5920 TIP3 H2 HT 0.417 1.008 0 + 28289 WT2 5925 TIP3 OH2 OT -0.834 15.9994 0 + 28290 WT2 5925 TIP3 H1 HT 0.417 1.008 0 + 28291 WT2 5925 TIP3 H2 HT 0.417 1.008 0 + 28292 WT2 5964 TIP3 OH2 OT -0.834 15.9994 0 + 28293 WT2 5964 TIP3 H1 HT 0.417 1.008 0 + 28294 WT2 5964 TIP3 H2 HT 0.417 1.008 0 + 28295 WT2 5965 TIP3 OH2 OT -0.834 15.9994 0 + 28296 WT2 5965 TIP3 H1 HT 0.417 1.008 0 + 28297 WT2 5965 TIP3 H2 HT 0.417 1.008 0 + 28298 WT2 5966 TIP3 OH2 OT -0.834 15.9994 0 + 28299 WT2 5966 TIP3 H1 HT 0.417 1.008 0 + 28300 WT2 5966 TIP3 H2 HT 0.417 1.008 0 + 28301 WT2 6006 TIP3 OH2 OT -0.834 15.9994 0 + 28302 WT2 6006 TIP3 H1 HT 0.417 1.008 0 + 28303 WT2 6006 TIP3 H2 HT 0.417 1.008 0 + 28304 WT2 6029 TIP3 OH2 OT -0.834 15.9994 0 + 28305 WT2 6029 TIP3 H1 HT 0.417 1.008 0 + 28306 WT2 6029 TIP3 H2 HT 0.417 1.008 0 + 28307 WT2 6046 TIP3 OH2 OT -0.834 15.9994 0 + 28308 WT2 6046 TIP3 H1 HT 0.417 1.008 0 + 28309 WT2 6046 TIP3 H2 HT 0.417 1.008 0 + 28310 WT2 6047 TIP3 OH2 OT -0.834 15.9994 0 + 28311 WT2 6047 TIP3 H1 HT 0.417 1.008 0 + 28312 WT2 6047 TIP3 H2 HT 0.417 1.008 0 + 28313 WT2 6048 TIP3 OH2 OT -0.834 15.9994 0 + 28314 WT2 6048 TIP3 H1 HT 0.417 1.008 0 + 28315 WT2 6048 TIP3 H2 HT 0.417 1.008 0 + 28316 WT2 6050 TIP3 OH2 OT -0.834 15.9994 0 + 28317 WT2 6050 TIP3 H1 HT 0.417 1.008 0 + 28318 WT2 6050 TIP3 H2 HT 0.417 1.008 0 + 28319 WT2 6068 TIP3 OH2 OT -0.834 15.9994 0 + 28320 WT2 6068 TIP3 H1 HT 0.417 1.008 0 + 28321 WT2 6068 TIP3 H2 HT 0.417 1.008 0 + 28322 WT2 6072 TIP3 OH2 OT -0.834 15.9994 0 + 28323 WT2 6072 TIP3 H1 HT 0.417 1.008 0 + 28324 WT2 6072 TIP3 H2 HT 0.417 1.008 0 + 28325 WT2 6089 TIP3 OH2 OT -0.834 15.9994 0 + 28326 WT2 6089 TIP3 H1 HT 0.417 1.008 0 + 28327 WT2 6089 TIP3 H2 HT 0.417 1.008 0 + 28328 WT2 6090 TIP3 OH2 OT -0.834 15.9994 0 + 28329 WT2 6090 TIP3 H1 HT 0.417 1.008 0 + 28330 WT2 6090 TIP3 H2 HT 0.417 1.008 0 + 28331 WT2 6091 TIP3 OH2 OT -0.834 15.9994 0 + 28332 WT2 6091 TIP3 H1 HT 0.417 1.008 0 + 28333 WT2 6091 TIP3 H2 HT 0.417 1.008 0 + 28334 WT2 6092 TIP3 OH2 OT -0.834 15.9994 0 + 28335 WT2 6092 TIP3 H1 HT 0.417 1.008 0 + 28336 WT2 6092 TIP3 H2 HT 0.417 1.008 0 + 28337 WT2 6093 TIP3 OH2 OT -0.834 15.9994 0 + 28338 WT2 6093 TIP3 H1 HT 0.417 1.008 0 + 28339 WT2 6093 TIP3 H2 HT 0.417 1.008 0 + 28340 WT2 6095 TIP3 OH2 OT -0.834 15.9994 0 + 28341 WT2 6095 TIP3 H1 HT 0.417 1.008 0 + 28342 WT2 6095 TIP3 H2 HT 0.417 1.008 0 + 28343 WT2 6096 TIP3 OH2 OT -0.834 15.9994 0 + 28344 WT2 6096 TIP3 H1 HT 0.417 1.008 0 + 28345 WT2 6096 TIP3 H2 HT 0.417 1.008 0 + 28346 WT2 6110 TIP3 OH2 OT -0.834 15.9994 0 + 28347 WT2 6110 TIP3 H1 HT 0.417 1.008 0 + 28348 WT2 6110 TIP3 H2 HT 0.417 1.008 0 + 28349 WT2 6114 TIP3 OH2 OT -0.834 15.9994 0 + 28350 WT2 6114 TIP3 H1 HT 0.417 1.008 0 + 28351 WT2 6114 TIP3 H2 HT 0.417 1.008 0 + 28352 WT2 6117 TIP3 OH2 OT -0.834 15.9994 0 + 28353 WT2 6117 TIP3 H1 HT 0.417 1.008 0 + 28354 WT2 6117 TIP3 H2 HT 0.417 1.008 0 + 28355 WT2 6132 TIP3 OH2 OT -0.834 15.9994 0 + 28356 WT2 6132 TIP3 H1 HT 0.417 1.008 0 + 28357 WT2 6132 TIP3 H2 HT 0.417 1.008 0 + 28358 WT2 6135 TIP3 OH2 OT -0.834 15.9994 0 + 28359 WT2 6135 TIP3 H1 HT 0.417 1.008 0 + 28360 WT2 6135 TIP3 H2 HT 0.417 1.008 0 + 28361 WT2 6158 TIP3 OH2 OT -0.834 15.9994 0 + 28362 WT2 6158 TIP3 H1 HT 0.417 1.008 0 + 28363 WT2 6158 TIP3 H2 HT 0.417 1.008 0 + 28364 WT2 6177 TIP3 OH2 OT -0.834 15.9994 0 + 28365 WT2 6177 TIP3 H1 HT 0.417 1.008 0 + 28366 WT2 6177 TIP3 H2 HT 0.417 1.008 0 + 28367 WT2 6195 TIP3 OH2 OT -0.834 15.9994 0 + 28368 WT2 6195 TIP3 H1 HT 0.417 1.008 0 + 28369 WT2 6195 TIP3 H2 HT 0.417 1.008 0 + 28370 WT2 6215 TIP3 OH2 OT -0.834 15.9994 0 + 28371 WT2 6215 TIP3 H1 HT 0.417 1.008 0 + 28372 WT2 6215 TIP3 H2 HT 0.417 1.008 0 + 28373 WT2 6216 TIP3 OH2 OT -0.834 15.9994 0 + 28374 WT2 6216 TIP3 H1 HT 0.417 1.008 0 + 28375 WT2 6216 TIP3 H2 HT 0.417 1.008 0 + 28376 WT2 6219 TIP3 OH2 OT -0.834 15.9994 0 + 28377 WT2 6219 TIP3 H1 HT 0.417 1.008 0 + 28378 WT2 6219 TIP3 H2 HT 0.417 1.008 0 + 28379 WT2 6239 TIP3 OH2 OT -0.834 15.9994 0 + 28380 WT2 6239 TIP3 H1 HT 0.417 1.008 0 + 28381 WT2 6239 TIP3 H2 HT 0.417 1.008 0 + 28382 WT2 6259 TIP3 OH2 OT -0.834 15.9994 0 + 28383 WT2 6259 TIP3 H1 HT 0.417 1.008 0 + 28384 WT2 6259 TIP3 H2 HT 0.417 1.008 0 + 28385 WT2 6281 TIP3 OH2 OT -0.834 15.9994 0 + 28386 WT2 6281 TIP3 H1 HT 0.417 1.008 0 + 28387 WT2 6281 TIP3 H2 HT 0.417 1.008 0 + 28388 WT2 6283 TIP3 OH2 OT -0.834 15.9994 0 + 28389 WT2 6283 TIP3 H1 HT 0.417 1.008 0 + 28390 WT2 6283 TIP3 H2 HT 0.417 1.008 0 + 28391 WT2 6284 TIP3 OH2 OT -0.834 15.9994 0 + 28392 WT2 6284 TIP3 H1 HT 0.417 1.008 0 + 28393 WT2 6284 TIP3 H2 HT 0.417 1.008 0 + 28394 WT2 6303 TIP3 OH2 OT -0.834 15.9994 0 + 28395 WT2 6303 TIP3 H1 HT 0.417 1.008 0 + 28396 WT2 6303 TIP3 H2 HT 0.417 1.008 0 + 28397 WT2 6319 TIP3 OH2 OT -0.834 15.9994 0 + 28398 WT2 6319 TIP3 H1 HT 0.417 1.008 0 + 28399 WT2 6319 TIP3 H2 HT 0.417 1.008 0 + 28400 WT2 6322 TIP3 OH2 OT -0.834 15.9994 0 + 28401 WT2 6322 TIP3 H1 HT 0.417 1.008 0 + 28402 WT2 6322 TIP3 H2 HT 0.417 1.008 0 + 28403 WT2 6323 TIP3 OH2 OT -0.834 15.9994 0 + 28404 WT2 6323 TIP3 H1 HT 0.417 1.008 0 + 28405 WT2 6323 TIP3 H2 HT 0.417 1.008 0 + 28406 WT2 6324 TIP3 OH2 OT -0.834 15.9994 0 + 28407 WT2 6324 TIP3 H1 HT 0.417 1.008 0 + 28408 WT2 6324 TIP3 H2 HT 0.417 1.008 0 + 28409 WT2 6345 TIP3 OH2 OT -0.834 15.9994 0 + 28410 WT2 6345 TIP3 H1 HT 0.417 1.008 0 + 28411 WT2 6345 TIP3 H2 HT 0.417 1.008 0 + 28412 WT2 6369 TIP3 OH2 OT -0.834 15.9994 0 + 28413 WT2 6369 TIP3 H1 HT 0.417 1.008 0 + 28414 WT2 6369 TIP3 H2 HT 0.417 1.008 0 + 28415 WT2 6381 TIP3 OH2 OT -0.834 15.9994 0 + 28416 WT2 6381 TIP3 H1 HT 0.417 1.008 0 + 28417 WT2 6381 TIP3 H2 HT 0.417 1.008 0 + 28418 WT2 6403 TIP3 OH2 OT -0.834 15.9994 0 + 28419 WT2 6403 TIP3 H1 HT 0.417 1.008 0 + 28420 WT2 6403 TIP3 H2 HT 0.417 1.008 0 + 28421 WT2 6404 TIP3 OH2 OT -0.834 15.9994 0 + 28422 WT2 6404 TIP3 H1 HT 0.417 1.008 0 + 28423 WT2 6404 TIP3 H2 HT 0.417 1.008 0 + 28424 WT2 6407 TIP3 OH2 OT -0.834 15.9994 0 + 28425 WT2 6407 TIP3 H1 HT 0.417 1.008 0 + 28426 WT2 6407 TIP3 H2 HT 0.417 1.008 0 + 28427 WT2 6425 TIP3 OH2 OT -0.834 15.9994 0 + 28428 WT2 6425 TIP3 H1 HT 0.417 1.008 0 + 28429 WT2 6425 TIP3 H2 HT 0.417 1.008 0 + 28430 WT2 6428 TIP3 OH2 OT -0.834 15.9994 0 + 28431 WT2 6428 TIP3 H1 HT 0.417 1.008 0 + 28432 WT2 6428 TIP3 H2 HT 0.417 1.008 0 + 28433 WT2 6444 TIP3 OH2 OT -0.834 15.9994 0 + 28434 WT2 6444 TIP3 H1 HT 0.417 1.008 0 + 28435 WT2 6444 TIP3 H2 HT 0.417 1.008 0 + 28436 WT2 6446 TIP3 OH2 OT -0.834 15.9994 0 + 28437 WT2 6446 TIP3 H1 HT 0.417 1.008 0 + 28438 WT2 6446 TIP3 H2 HT 0.417 1.008 0 + 28439 WT2 6448 TIP3 OH2 OT -0.834 15.9994 0 + 28440 WT2 6448 TIP3 H1 HT 0.417 1.008 0 + 28441 WT2 6448 TIP3 H2 HT 0.417 1.008 0 + 28442 WT2 6451 TIP3 OH2 OT -0.834 15.9994 0 + 28443 WT2 6451 TIP3 H1 HT 0.417 1.008 0 + 28444 WT2 6451 TIP3 H2 HT 0.417 1.008 0 + 28445 WT2 6469 TIP3 OH2 OT -0.834 15.9994 0 + 28446 WT2 6469 TIP3 H1 HT 0.417 1.008 0 + 28447 WT2 6469 TIP3 H2 HT 0.417 1.008 0 + 28448 WT2 6471 TIP3 OH2 OT -0.834 15.9994 0 + 28449 WT2 6471 TIP3 H1 HT 0.417 1.008 0 + 28450 WT2 6471 TIP3 H2 HT 0.417 1.008 0 + 28451 WT2 6472 TIP3 OH2 OT -0.834 15.9994 0 + 28452 WT2 6472 TIP3 H1 HT 0.417 1.008 0 + 28453 WT2 6472 TIP3 H2 HT 0.417 1.008 0 + 28454 WT2 6473 TIP3 OH2 OT -0.834 15.9994 0 + 28455 WT2 6473 TIP3 H1 HT 0.417 1.008 0 + 28456 WT2 6473 TIP3 H2 HT 0.417 1.008 0 + 28457 WT2 6495 TIP3 OH2 OT -0.834 15.9994 0 + 28458 WT2 6495 TIP3 H1 HT 0.417 1.008 0 + 28459 WT2 6495 TIP3 H2 HT 0.417 1.008 0 + 28460 WT2 6509 TIP3 OH2 OT -0.834 15.9994 0 + 28461 WT2 6509 TIP3 H1 HT 0.417 1.008 0 + 28462 WT2 6509 TIP3 H2 HT 0.417 1.008 0 + 28463 WT2 6511 TIP3 OH2 OT -0.834 15.9994 0 + 28464 WT2 6511 TIP3 H1 HT 0.417 1.008 0 + 28465 WT2 6511 TIP3 H2 HT 0.417 1.008 0 + 28466 WT2 6512 TIP3 OH2 OT -0.834 15.9994 0 + 28467 WT2 6512 TIP3 H1 HT 0.417 1.008 0 + 28468 WT2 6512 TIP3 H2 HT 0.417 1.008 0 + 28469 WT2 6528 TIP3 OH2 OT -0.834 15.9994 0 + 28470 WT2 6528 TIP3 H1 HT 0.417 1.008 0 + 28471 WT2 6528 TIP3 H2 HT 0.417 1.008 0 + 28472 WT2 6532 TIP3 OH2 OT -0.834 15.9994 0 + 28473 WT2 6532 TIP3 H1 HT 0.417 1.008 0 + 28474 WT2 6532 TIP3 H2 HT 0.417 1.008 0 + 28475 WT2 6533 TIP3 OH2 OT -0.834 15.9994 0 + 28476 WT2 6533 TIP3 H1 HT 0.417 1.008 0 + 28477 WT2 6533 TIP3 H2 HT 0.417 1.008 0 + 28478 WT2 6551 TIP3 OH2 OT -0.834 15.9994 0 + 28479 WT2 6551 TIP3 H1 HT 0.417 1.008 0 + 28480 WT2 6551 TIP3 H2 HT 0.417 1.008 0 + 28481 WT2 6552 TIP3 OH2 OT -0.834 15.9994 0 + 28482 WT2 6552 TIP3 H1 HT 0.417 1.008 0 + 28483 WT2 6552 TIP3 H2 HT 0.417 1.008 0 + 28484 WT2 6553 TIP3 OH2 OT -0.834 15.9994 0 + 28485 WT2 6553 TIP3 H1 HT 0.417 1.008 0 + 28486 WT2 6553 TIP3 H2 HT 0.417 1.008 0 + 28487 WT2 6556 TIP3 OH2 OT -0.834 15.9994 0 + 28488 WT2 6556 TIP3 H1 HT 0.417 1.008 0 + 28489 WT2 6556 TIP3 H2 HT 0.417 1.008 0 + 28490 WT2 6600 TIP3 OH2 OT -0.834 15.9994 0 + 28491 WT2 6600 TIP3 H1 HT 0.417 1.008 0 + 28492 WT2 6600 TIP3 H2 HT 0.417 1.008 0 + 28493 WT2 6615 TIP3 OH2 OT -0.834 15.9994 0 + 28494 WT2 6615 TIP3 H1 HT 0.417 1.008 0 + 28495 WT2 6615 TIP3 H2 HT 0.417 1.008 0 + 28496 WT2 6636 TIP3 OH2 OT -0.834 15.9994 0 + 28497 WT2 6636 TIP3 H1 HT 0.417 1.008 0 + 28498 WT2 6636 TIP3 H2 HT 0.417 1.008 0 + 28499 WT2 6637 TIP3 OH2 OT -0.834 15.9994 0 + 28500 WT2 6637 TIP3 H1 HT 0.417 1.008 0 + 28501 WT2 6637 TIP3 H2 HT 0.417 1.008 0 + 28502 WT2 6639 TIP3 OH2 OT -0.834 15.9994 0 + 28503 WT2 6639 TIP3 H1 HT 0.417 1.008 0 + 28504 WT2 6639 TIP3 H2 HT 0.417 1.008 0 + 28505 WT2 6659 TIP3 OH2 OT -0.834 15.9994 0 + 28506 WT2 6659 TIP3 H1 HT 0.417 1.008 0 + 28507 WT2 6659 TIP3 H2 HT 0.417 1.008 0 + 28508 WT2 6661 TIP3 OH2 OT -0.834 15.9994 0 + 28509 WT2 6661 TIP3 H1 HT 0.417 1.008 0 + 28510 WT2 6661 TIP3 H2 HT 0.417 1.008 0 + 28511 WT2 6679 TIP3 OH2 OT -0.834 15.9994 0 + 28512 WT2 6679 TIP3 H1 HT 0.417 1.008 0 + 28513 WT2 6679 TIP3 H2 HT 0.417 1.008 0 + 28514 WT2 6681 TIP3 OH2 OT -0.834 15.9994 0 + 28515 WT2 6681 TIP3 H1 HT 0.417 1.008 0 + 28516 WT2 6681 TIP3 H2 HT 0.417 1.008 0 + 28517 WT2 6684 TIP3 OH2 OT -0.834 15.9994 0 + 28518 WT2 6684 TIP3 H1 HT 0.417 1.008 0 + 28519 WT2 6684 TIP3 H2 HT 0.417 1.008 0 + 28520 WT2 6698 TIP3 OH2 OT -0.834 15.9994 0 + 28521 WT2 6698 TIP3 H1 HT 0.417 1.008 0 + 28522 WT2 6698 TIP3 H2 HT 0.417 1.008 0 + 28523 WT2 6701 TIP3 OH2 OT -0.834 15.9994 0 + 28524 WT2 6701 TIP3 H1 HT 0.417 1.008 0 + 28525 WT2 6701 TIP3 H2 HT 0.417 1.008 0 + 28526 WT2 6740 TIP3 OH2 OT -0.834 15.9994 0 + 28527 WT2 6740 TIP3 H1 HT 0.417 1.008 0 + 28528 WT2 6740 TIP3 H2 HT 0.417 1.008 0 + 28529 WT2 6748 TIP3 OH2 OT -0.834 15.9994 0 + 28530 WT2 6748 TIP3 H1 HT 0.417 1.008 0 + 28531 WT2 6748 TIP3 H2 HT 0.417 1.008 0 + 28532 WT2 6762 TIP3 OH2 OT -0.834 15.9994 0 + 28533 WT2 6762 TIP3 H1 HT 0.417 1.008 0 + 28534 WT2 6762 TIP3 H2 HT 0.417 1.008 0 + 28535 WT2 6763 TIP3 OH2 OT -0.834 15.9994 0 + 28536 WT2 6763 TIP3 H1 HT 0.417 1.008 0 + 28537 WT2 6763 TIP3 H2 HT 0.417 1.008 0 + 28538 WT2 6765 TIP3 OH2 OT -0.834 15.9994 0 + 28539 WT2 6765 TIP3 H1 HT 0.417 1.008 0 + 28540 WT2 6765 TIP3 H2 HT 0.417 1.008 0 + 28541 WT2 6786 TIP3 OH2 OT -0.834 15.9994 0 + 28542 WT2 6786 TIP3 H1 HT 0.417 1.008 0 + 28543 WT2 6786 TIP3 H2 HT 0.417 1.008 0 + 28544 WT2 6807 TIP3 OH2 OT -0.834 15.9994 0 + 28545 WT2 6807 TIP3 H1 HT 0.417 1.008 0 + 28546 WT2 6807 TIP3 H2 HT 0.417 1.008 0 + 28547 WT2 6825 TIP3 OH2 OT -0.834 15.9994 0 + 28548 WT2 6825 TIP3 H1 HT 0.417 1.008 0 + 28549 WT2 6825 TIP3 H2 HT 0.417 1.008 0 + 28550 WT2 6826 TIP3 OH2 OT -0.834 15.9994 0 + 28551 WT2 6826 TIP3 H1 HT 0.417 1.008 0 + 28552 WT2 6826 TIP3 H2 HT 0.417 1.008 0 + 28553 WT2 6834 TIP3 OH2 OT -0.834 15.9994 0 + 28554 WT2 6834 TIP3 H1 HT 0.417 1.008 0 + 28555 WT2 6834 TIP3 H2 HT 0.417 1.008 0 + 28556 WT2 6846 TIP3 OH2 OT -0.834 15.9994 0 + 28557 WT2 6846 TIP3 H1 HT 0.417 1.008 0 + 28558 WT2 6846 TIP3 H2 HT 0.417 1.008 0 + 28559 WT2 6849 TIP3 OH2 OT -0.834 15.9994 0 + 28560 WT2 6849 TIP3 H1 HT 0.417 1.008 0 + 28561 WT2 6849 TIP3 H2 HT 0.417 1.008 0 + 28562 WT2 6866 TIP3 OH2 OT -0.834 15.9994 0 + 28563 WT2 6866 TIP3 H1 HT 0.417 1.008 0 + 28564 WT2 6866 TIP3 H2 HT 0.417 1.008 0 + 28565 WT2 6869 TIP3 OH2 OT -0.834 15.9994 0 + 28566 WT2 6869 TIP3 H1 HT 0.417 1.008 0 + 28567 WT2 6869 TIP3 H2 HT 0.417 1.008 0 + 28568 WT2 6886 TIP3 OH2 OT -0.834 15.9994 0 + 28569 WT2 6886 TIP3 H1 HT 0.417 1.008 0 + 28570 WT2 6886 TIP3 H2 HT 0.417 1.008 0 + 28571 WT2 6893 TIP3 OH2 OT -0.834 15.9994 0 + 28572 WT2 6893 TIP3 H1 HT 0.417 1.008 0 + 28573 WT2 6893 TIP3 H2 HT 0.417 1.008 0 + 28574 WT2 6913 TIP3 OH2 OT -0.834 15.9994 0 + 28575 WT2 6913 TIP3 H1 HT 0.417 1.008 0 + 28576 WT2 6913 TIP3 H2 HT 0.417 1.008 0 + 28577 WT2 6928 TIP3 OH2 OT -0.834 15.9994 0 + 28578 WT2 6928 TIP3 H1 HT 0.417 1.008 0 + 28579 WT2 6928 TIP3 H2 HT 0.417 1.008 0 + 28580 WT2 6930 TIP3 OH2 OT -0.834 15.9994 0 + 28581 WT2 6930 TIP3 H1 HT 0.417 1.008 0 + 28582 WT2 6930 TIP3 H2 HT 0.417 1.008 0 + 28583 WT2 6931 TIP3 OH2 OT -0.834 15.9994 0 + 28584 WT2 6931 TIP3 H1 HT 0.417 1.008 0 + 28585 WT2 6931 TIP3 H2 HT 0.417 1.008 0 + 28586 WT2 6933 TIP3 OH2 OT -0.834 15.9994 0 + 28587 WT2 6933 TIP3 H1 HT 0.417 1.008 0 + 28588 WT2 6933 TIP3 H2 HT 0.417 1.008 0 + 28589 WT2 6935 TIP3 OH2 OT -0.834 15.9994 0 + 28590 WT2 6935 TIP3 H1 HT 0.417 1.008 0 + 28591 WT2 6935 TIP3 H2 HT 0.417 1.008 0 + 28592 WT2 6953 TIP3 OH2 OT -0.834 15.9994 0 + 28593 WT2 6953 TIP3 H1 HT 0.417 1.008 0 + 28594 WT2 6953 TIP3 H2 HT 0.417 1.008 0 + 28595 WT2 6970 TIP3 OH2 OT -0.834 15.9994 0 + 28596 WT2 6970 TIP3 H1 HT 0.417 1.008 0 + 28597 WT2 6970 TIP3 H2 HT 0.417 1.008 0 + 28598 WT2 7011 TIP3 OH2 OT -0.834 15.9994 0 + 28599 WT2 7011 TIP3 H1 HT 0.417 1.008 0 + 28600 WT2 7011 TIP3 H2 HT 0.417 1.008 0 + 28601 WT2 7014 TIP3 OH2 OT -0.834 15.9994 0 + 28602 WT2 7014 TIP3 H1 HT 0.417 1.008 0 + 28603 WT2 7014 TIP3 H2 HT 0.417 1.008 0 + 28604 WT2 7017 TIP3 OH2 OT -0.834 15.9994 0 + 28605 WT2 7017 TIP3 H1 HT 0.417 1.008 0 + 28606 WT2 7017 TIP3 H2 HT 0.417 1.008 0 + 28607 WT2 7035 TIP3 OH2 OT -0.834 15.9994 0 + 28608 WT2 7035 TIP3 H1 HT 0.417 1.008 0 + 28609 WT2 7035 TIP3 H2 HT 0.417 1.008 0 + 28610 WT2 7039 TIP3 OH2 OT -0.834 15.9994 0 + 28611 WT2 7039 TIP3 H1 HT 0.417 1.008 0 + 28612 WT2 7039 TIP3 H2 HT 0.417 1.008 0 + 28613 WT2 7059 TIP3 OH2 OT -0.834 15.9994 0 + 28614 WT2 7059 TIP3 H1 HT 0.417 1.008 0 + 28615 WT2 7059 TIP3 H2 HT 0.417 1.008 0 + 28616 WT2 7076 TIP3 OH2 OT -0.834 15.9994 0 + 28617 WT2 7076 TIP3 H1 HT 0.417 1.008 0 + 28618 WT2 7076 TIP3 H2 HT 0.417 1.008 0 + 28619 WT2 7078 TIP3 OH2 OT -0.834 15.9994 0 + 28620 WT2 7078 TIP3 H1 HT 0.417 1.008 0 + 28621 WT2 7078 TIP3 H2 HT 0.417 1.008 0 + 28622 WT2 7100 TIP3 OH2 OT -0.834 15.9994 0 + 28623 WT2 7100 TIP3 H1 HT 0.417 1.008 0 + 28624 WT2 7100 TIP3 H2 HT 0.417 1.008 0 + 28625 WT2 7142 TIP3 OH2 OT -0.834 15.9994 0 + 28626 WT2 7142 TIP3 H1 HT 0.417 1.008 0 + 28627 WT2 7142 TIP3 H2 HT 0.417 1.008 0 + 28628 WT2 7143 TIP3 OH2 OT -0.834 15.9994 0 + 28629 WT2 7143 TIP3 H1 HT 0.417 1.008 0 + 28630 WT2 7143 TIP3 H2 HT 0.417 1.008 0 + 28631 WT2 7145 TIP3 OH2 OT -0.834 15.9994 0 + 28632 WT2 7145 TIP3 H1 HT 0.417 1.008 0 + 28633 WT2 7145 TIP3 H2 HT 0.417 1.008 0 + 28634 WT2 7146 TIP3 OH2 OT -0.834 15.9994 0 + 28635 WT2 7146 TIP3 H1 HT 0.417 1.008 0 + 28636 WT2 7146 TIP3 H2 HT 0.417 1.008 0 + 28637 WT2 7161 TIP3 OH2 OT -0.834 15.9994 0 + 28638 WT2 7161 TIP3 H1 HT 0.417 1.008 0 + 28639 WT2 7161 TIP3 H2 HT 0.417 1.008 0 + 28640 WT2 7179 TIP3 OH2 OT -0.834 15.9994 0 + 28641 WT2 7179 TIP3 H1 HT 0.417 1.008 0 + 28642 WT2 7179 TIP3 H2 HT 0.417 1.008 0 + 28643 WT2 7182 TIP3 OH2 OT -0.834 15.9994 0 + 28644 WT2 7182 TIP3 H1 HT 0.417 1.008 0 + 28645 WT2 7182 TIP3 H2 HT 0.417 1.008 0 + 28646 WT2 7185 TIP3 OH2 OT -0.834 15.9994 0 + 28647 WT2 7185 TIP3 H1 HT 0.417 1.008 0 + 28648 WT2 7185 TIP3 H2 HT 0.417 1.008 0 + 28649 WT2 7186 TIP3 OH2 OT -0.834 15.9994 0 + 28650 WT2 7186 TIP3 H1 HT 0.417 1.008 0 + 28651 WT2 7186 TIP3 H2 HT 0.417 1.008 0 + 28652 WT2 7189 TIP3 OH2 OT -0.834 15.9994 0 + 28653 WT2 7189 TIP3 H1 HT 0.417 1.008 0 + 28654 WT2 7189 TIP3 H2 HT 0.417 1.008 0 + 28655 WT2 7200 TIP3 OH2 OT -0.834 15.9994 0 + 28656 WT2 7200 TIP3 H1 HT 0.417 1.008 0 + 28657 WT2 7200 TIP3 H2 HT 0.417 1.008 0 + 28658 WT2 7203 TIP3 OH2 OT -0.834 15.9994 0 + 28659 WT2 7203 TIP3 H1 HT 0.417 1.008 0 + 28660 WT2 7203 TIP3 H2 HT 0.417 1.008 0 + 28661 WT2 7206 TIP3 OH2 OT -0.834 15.9994 0 + 28662 WT2 7206 TIP3 H1 HT 0.417 1.008 0 + 28663 WT2 7206 TIP3 H2 HT 0.417 1.008 0 + 28664 WT2 7207 TIP3 OH2 OT -0.834 15.9994 0 + 28665 WT2 7207 TIP3 H1 HT 0.417 1.008 0 + 28666 WT2 7207 TIP3 H2 HT 0.417 1.008 0 + 28667 WT2 7222 TIP3 OH2 OT -0.834 15.9994 0 + 28668 WT2 7222 TIP3 H1 HT 0.417 1.008 0 + 28669 WT2 7222 TIP3 H2 HT 0.417 1.008 0 + 28670 WT2 7230 TIP3 OH2 OT -0.834 15.9994 0 + 28671 WT2 7230 TIP3 H1 HT 0.417 1.008 0 + 28672 WT2 7230 TIP3 H2 HT 0.417 1.008 0 + 28673 WT2 7246 TIP3 OH2 OT -0.834 15.9994 0 + 28674 WT2 7246 TIP3 H1 HT 0.417 1.008 0 + 28675 WT2 7246 TIP3 H2 HT 0.417 1.008 0 + 28676 WT2 7264 TIP3 OH2 OT -0.834 15.9994 0 + 28677 WT2 7264 TIP3 H1 HT 0.417 1.008 0 + 28678 WT2 7264 TIP3 H2 HT 0.417 1.008 0 + 28679 WT2 7267 TIP3 OH2 OT -0.834 15.9994 0 + 28680 WT2 7267 TIP3 H1 HT 0.417 1.008 0 + 28681 WT2 7267 TIP3 H2 HT 0.417 1.008 0 + 28682 WT2 7311 TIP3 OH2 OT -0.834 15.9994 0 + 28683 WT2 7311 TIP3 H1 HT 0.417 1.008 0 + 28684 WT2 7311 TIP3 H2 HT 0.417 1.008 0 + 28685 WT2 7328 TIP3 OH2 OT -0.834 15.9994 0 + 28686 WT2 7328 TIP3 H1 HT 0.417 1.008 0 + 28687 WT2 7328 TIP3 H2 HT 0.417 1.008 0 + 28688 WT2 7351 TIP3 OH2 OT -0.834 15.9994 0 + 28689 WT2 7351 TIP3 H1 HT 0.417 1.008 0 + 28690 WT2 7351 TIP3 H2 HT 0.417 1.008 0 + 28691 WT2 7353 TIP3 OH2 OT -0.834 15.9994 0 + 28692 WT2 7353 TIP3 H1 HT 0.417 1.008 0 + 28693 WT2 7353 TIP3 H2 HT 0.417 1.008 0 + 28694 WT2 7354 TIP3 OH2 OT -0.834 15.9994 0 + 28695 WT2 7354 TIP3 H1 HT 0.417 1.008 0 + 28696 WT2 7354 TIP3 H2 HT 0.417 1.008 0 + 28697 WT2 7370 TIP3 OH2 OT -0.834 15.9994 0 + 28698 WT2 7370 TIP3 H1 HT 0.417 1.008 0 + 28699 WT2 7370 TIP3 H2 HT 0.417 1.008 0 + 28700 WT2 7381 TIP3 OH2 OT -0.834 15.9994 0 + 28701 WT2 7381 TIP3 H1 HT 0.417 1.008 0 + 28702 WT2 7381 TIP3 H2 HT 0.417 1.008 0 + 28703 WT2 7397 TIP3 OH2 OT -0.834 15.9994 0 + 28704 WT2 7397 TIP3 H1 HT 0.417 1.008 0 + 28705 WT2 7397 TIP3 H2 HT 0.417 1.008 0 + 28706 WT2 7434 TIP3 OH2 OT -0.834 15.9994 0 + 28707 WT2 7434 TIP3 H1 HT 0.417 1.008 0 + 28708 WT2 7434 TIP3 H2 HT 0.417 1.008 0 + 28709 WT2 7435 TIP3 OH2 OT -0.834 15.9994 0 + 28710 WT2 7435 TIP3 H1 HT 0.417 1.008 0 + 28711 WT2 7435 TIP3 H2 HT 0.417 1.008 0 + 28712 WT2 7439 TIP3 OH2 OT -0.834 15.9994 0 + 28713 WT2 7439 TIP3 H1 HT 0.417 1.008 0 + 28714 WT2 7439 TIP3 H2 HT 0.417 1.008 0 + 28715 WT2 7455 TIP3 OH2 OT -0.834 15.9994 0 + 28716 WT2 7455 TIP3 H1 HT 0.417 1.008 0 + 28717 WT2 7455 TIP3 H2 HT 0.417 1.008 0 + 28718 WT2 7475 TIP3 OH2 OT -0.834 15.9994 0 + 28719 WT2 7475 TIP3 H1 HT 0.417 1.008 0 + 28720 WT2 7475 TIP3 H2 HT 0.417 1.008 0 + 28721 WT2 7477 TIP3 OH2 OT -0.834 15.9994 0 + 28722 WT2 7477 TIP3 H1 HT 0.417 1.008 0 + 28723 WT2 7477 TIP3 H2 HT 0.417 1.008 0 + 28724 WT2 7479 TIP3 OH2 OT -0.834 15.9994 0 + 28725 WT2 7479 TIP3 H1 HT 0.417 1.008 0 + 28726 WT2 7479 TIP3 H2 HT 0.417 1.008 0 + 28727 WT2 7493 TIP3 OH2 OT -0.834 15.9994 0 + 28728 WT2 7493 TIP3 H1 HT 0.417 1.008 0 + 28729 WT2 7493 TIP3 H2 HT 0.417 1.008 0 + 28730 WT2 7499 TIP3 OH2 OT -0.834 15.9994 0 + 28731 WT2 7499 TIP3 H1 HT 0.417 1.008 0 + 28732 WT2 7499 TIP3 H2 HT 0.417 1.008 0 + 28733 WT2 7500 TIP3 OH2 OT -0.834 15.9994 0 + 28734 WT2 7500 TIP3 H1 HT 0.417 1.008 0 + 28735 WT2 7500 TIP3 H2 HT 0.417 1.008 0 + 28736 WT2 7518 TIP3 OH2 OT -0.834 15.9994 0 + 28737 WT2 7518 TIP3 H1 HT 0.417 1.008 0 + 28738 WT2 7518 TIP3 H2 HT 0.417 1.008 0 + 28739 WT2 7519 TIP3 OH2 OT -0.834 15.9994 0 + 28740 WT2 7519 TIP3 H1 HT 0.417 1.008 0 + 28741 WT2 7519 TIP3 H2 HT 0.417 1.008 0 + 28742 WT2 7544 TIP3 OH2 OT -0.834 15.9994 0 + 28743 WT2 7544 TIP3 H1 HT 0.417 1.008 0 + 28744 WT2 7544 TIP3 H2 HT 0.417 1.008 0 + 28745 WT2 7566 TIP3 OH2 OT -0.834 15.9994 0 + 28746 WT2 7566 TIP3 H1 HT 0.417 1.008 0 + 28747 WT2 7566 TIP3 H2 HT 0.417 1.008 0 + 28748 WT2 7582 TIP3 OH2 OT -0.834 15.9994 0 + 28749 WT2 7582 TIP3 H1 HT 0.417 1.008 0 + 28750 WT2 7582 TIP3 H2 HT 0.417 1.008 0 + 28751 WT2 7602 TIP3 OH2 OT -0.834 15.9994 0 + 28752 WT2 7602 TIP3 H1 HT 0.417 1.008 0 + 28753 WT2 7602 TIP3 H2 HT 0.417 1.008 0 + 28754 WT2 7603 TIP3 OH2 OT -0.834 15.9994 0 + 28755 WT2 7603 TIP3 H1 HT 0.417 1.008 0 + 28756 WT2 7603 TIP3 H2 HT 0.417 1.008 0 + 28757 WT2 7643 TIP3 OH2 OT -0.834 15.9994 0 + 28758 WT2 7643 TIP3 H1 HT 0.417 1.008 0 + 28759 WT2 7643 TIP3 H2 HT 0.417 1.008 0 + 28760 WT2 7644 TIP3 OH2 OT -0.834 15.9994 0 + 28761 WT2 7644 TIP3 H1 HT 0.417 1.008 0 + 28762 WT2 7644 TIP3 H2 HT 0.417 1.008 0 + 28763 WT2 7645 TIP3 OH2 OT -0.834 15.9994 0 + 28764 WT2 7645 TIP3 H1 HT 0.417 1.008 0 + 28765 WT2 7645 TIP3 H2 HT 0.417 1.008 0 + 28766 WT2 7650 TIP3 OH2 OT -0.834 15.9994 0 + 28767 WT2 7650 TIP3 H1 HT 0.417 1.008 0 + 28768 WT2 7650 TIP3 H2 HT 0.417 1.008 0 + 28769 WT2 7663 TIP3 OH2 OT -0.834 15.9994 0 + 28770 WT2 7663 TIP3 H1 HT 0.417 1.008 0 + 28771 WT2 7663 TIP3 H2 HT 0.417 1.008 0 + 28772 WT2 7669 TIP3 OH2 OT -0.834 15.9994 0 + 28773 WT2 7669 TIP3 H1 HT 0.417 1.008 0 + 28774 WT2 7669 TIP3 H2 HT 0.417 1.008 0 + 28775 WT2 7670 TIP3 OH2 OT -0.834 15.9994 0 + 28776 WT2 7670 TIP3 H1 HT 0.417 1.008 0 + 28777 WT2 7670 TIP3 H2 HT 0.417 1.008 0 + 28778 WT2 7688 TIP3 OH2 OT -0.834 15.9994 0 + 28779 WT2 7688 TIP3 H1 HT 0.417 1.008 0 + 28780 WT2 7688 TIP3 H2 HT 0.417 1.008 0 + 28781 WT2 7690 TIP3 OH2 OT -0.834 15.9994 0 + 28782 WT2 7690 TIP3 H1 HT 0.417 1.008 0 + 28783 WT2 7690 TIP3 H2 HT 0.417 1.008 0 + 28784 WT2 7708 TIP3 OH2 OT -0.834 15.9994 0 + 28785 WT2 7708 TIP3 H1 HT 0.417 1.008 0 + 28786 WT2 7708 TIP3 H2 HT 0.417 1.008 0 + 28787 WT2 7711 TIP3 OH2 OT -0.834 15.9994 0 + 28788 WT2 7711 TIP3 H1 HT 0.417 1.008 0 + 28789 WT2 7711 TIP3 H2 HT 0.417 1.008 0 + 28790 WT2 7748 TIP3 OH2 OT -0.834 15.9994 0 + 28791 WT2 7748 TIP3 H1 HT 0.417 1.008 0 + 28792 WT2 7748 TIP3 H2 HT 0.417 1.008 0 + 28793 WT2 7750 TIP3 OH2 OT -0.834 15.9994 0 + 28794 WT2 7750 TIP3 H1 HT 0.417 1.008 0 + 28795 WT2 7750 TIP3 H2 HT 0.417 1.008 0 + 28796 WT2 7751 TIP3 OH2 OT -0.834 15.9994 0 + 28797 WT2 7751 TIP3 H1 HT 0.417 1.008 0 + 28798 WT2 7751 TIP3 H2 HT 0.417 1.008 0 + 28799 WT2 7752 TIP3 OH2 OT -0.834 15.9994 0 + 28800 WT2 7752 TIP3 H1 HT 0.417 1.008 0 + 28801 WT2 7752 TIP3 H2 HT 0.417 1.008 0 + 28802 WT2 7754 TIP3 OH2 OT -0.834 15.9994 0 + 28803 WT2 7754 TIP3 H1 HT 0.417 1.008 0 + 28804 WT2 7754 TIP3 H2 HT 0.417 1.008 0 + 28805 WT2 7771 TIP3 OH2 OT -0.834 15.9994 0 + 28806 WT2 7771 TIP3 H1 HT 0.417 1.008 0 + 28807 WT2 7771 TIP3 H2 HT 0.417 1.008 0 + 28808 WT2 7773 TIP3 OH2 OT -0.834 15.9994 0 + 28809 WT2 7773 TIP3 H1 HT 0.417 1.008 0 + 28810 WT2 7773 TIP3 H2 HT 0.417 1.008 0 + 28811 WT2 7795 TIP3 OH2 OT -0.834 15.9994 0 + 28812 WT2 7795 TIP3 H1 HT 0.417 1.008 0 + 28813 WT2 7795 TIP3 H2 HT 0.417 1.008 0 + 28814 WT2 7806 TIP3 OH2 OT -0.834 15.9994 0 + 28815 WT2 7806 TIP3 H1 HT 0.417 1.008 0 + 28816 WT2 7806 TIP3 H2 HT 0.417 1.008 0 + 28817 WT2 7811 TIP3 OH2 OT -0.834 15.9994 0 + 28818 WT2 7811 TIP3 H1 HT 0.417 1.008 0 + 28819 WT2 7811 TIP3 H2 HT 0.417 1.008 0 + 28820 WT2 7813 TIP3 OH2 OT -0.834 15.9994 0 + 28821 WT2 7813 TIP3 H1 HT 0.417 1.008 0 + 28822 WT2 7813 TIP3 H2 HT 0.417 1.008 0 + 28823 WT2 7832 TIP3 OH2 OT -0.834 15.9994 0 + 28824 WT2 7832 TIP3 H1 HT 0.417 1.008 0 + 28825 WT2 7832 TIP3 H2 HT 0.417 1.008 0 + 28826 WT2 7833 TIP3 OH2 OT -0.834 15.9994 0 + 28827 WT2 7833 TIP3 H1 HT 0.417 1.008 0 + 28828 WT2 7833 TIP3 H2 HT 0.417 1.008 0 + 28829 WT2 7853 TIP3 OH2 OT -0.834 15.9994 0 + 28830 WT2 7853 TIP3 H1 HT 0.417 1.008 0 + 28831 WT2 7853 TIP3 H2 HT 0.417 1.008 0 + 28832 WT2 7859 TIP3 OH2 OT -0.834 15.9994 0 + 28833 WT2 7859 TIP3 H1 HT 0.417 1.008 0 + 28834 WT2 7859 TIP3 H2 HT 0.417 1.008 0 + 28835 WT2 7872 TIP3 OH2 OT -0.834 15.9994 0 + 28836 WT2 7872 TIP3 H1 HT 0.417 1.008 0 + 28837 WT2 7872 TIP3 H2 HT 0.417 1.008 0 + 28838 WT2 7875 TIP3 OH2 OT -0.834 15.9994 0 + 28839 WT2 7875 TIP3 H1 HT 0.417 1.008 0 + 28840 WT2 7875 TIP3 H2 HT 0.417 1.008 0 + 28841 WT2 7880 TIP3 OH2 OT -0.834 15.9994 0 + 28842 WT2 7880 TIP3 H1 HT 0.417 1.008 0 + 28843 WT2 7880 TIP3 H2 HT 0.417 1.008 0 + 28844 WT2 7919 TIP3 OH2 OT -0.834 15.9994 0 + 28845 WT2 7919 TIP3 H1 HT 0.417 1.008 0 + 28846 WT2 7919 TIP3 H2 HT 0.417 1.008 0 + 28847 WT2 7920 TIP3 OH2 OT -0.834 15.9994 0 + 28848 WT2 7920 TIP3 H1 HT 0.417 1.008 0 + 28849 WT2 7920 TIP3 H2 HT 0.417 1.008 0 + 28850 WT2 7933 TIP3 OH2 OT -0.834 15.9994 0 + 28851 WT2 7933 TIP3 H1 HT 0.417 1.008 0 + 28852 WT2 7933 TIP3 H2 HT 0.417 1.008 0 + 28853 WT2 7938 TIP3 OH2 OT -0.834 15.9994 0 + 28854 WT2 7938 TIP3 H1 HT 0.417 1.008 0 + 28855 WT2 7938 TIP3 H2 HT 0.417 1.008 0 + 28856 WT2 7959 TIP3 OH2 OT -0.834 15.9994 0 + 28857 WT2 7959 TIP3 H1 HT 0.417 1.008 0 + 28858 WT2 7959 TIP3 H2 HT 0.417 1.008 0 + 28859 WT2 7979 TIP3 OH2 OT -0.834 15.9994 0 + 28860 WT2 7979 TIP3 H1 HT 0.417 1.008 0 + 28861 WT2 7979 TIP3 H2 HT 0.417 1.008 0 + 28862 WT2 7981 TIP3 OH2 OT -0.834 15.9994 0 + 28863 WT2 7981 TIP3 H1 HT 0.417 1.008 0 + 28864 WT2 7981 TIP3 H2 HT 0.417 1.008 0 + 28865 WT2 8020 TIP3 OH2 OT -0.834 15.9994 0 + 28866 WT2 8020 TIP3 H1 HT 0.417 1.008 0 + 28867 WT2 8020 TIP3 H2 HT 0.417 1.008 0 + 28868 WT2 8023 TIP3 OH2 OT -0.834 15.9994 0 + 28869 WT2 8023 TIP3 H1 HT 0.417 1.008 0 + 28870 WT2 8023 TIP3 H2 HT 0.417 1.008 0 + 28871 WT2 8040 TIP3 OH2 OT -0.834 15.9994 0 + 28872 WT2 8040 TIP3 H1 HT 0.417 1.008 0 + 28873 WT2 8040 TIP3 H2 HT 0.417 1.008 0 + 28874 WT2 8041 TIP3 OH2 OT -0.834 15.9994 0 + 28875 WT2 8041 TIP3 H1 HT 0.417 1.008 0 + 28876 WT2 8041 TIP3 H2 HT 0.417 1.008 0 + 28877 WT2 8047 TIP3 OH2 OT -0.834 15.9994 0 + 28878 WT2 8047 TIP3 H1 HT 0.417 1.008 0 + 28879 WT2 8047 TIP3 H2 HT 0.417 1.008 0 + 28880 WT2 8087 TIP3 OH2 OT -0.834 15.9994 0 + 28881 WT2 8087 TIP3 H1 HT 0.417 1.008 0 + 28882 WT2 8087 TIP3 H2 HT 0.417 1.008 0 + 28883 WT2 8106 TIP3 OH2 OT -0.834 15.9994 0 + 28884 WT2 8106 TIP3 H1 HT 0.417 1.008 0 + 28885 WT2 8106 TIP3 H2 HT 0.417 1.008 0 + 28886 WT2 8107 TIP3 OH2 OT -0.834 15.9994 0 + 28887 WT2 8107 TIP3 H1 HT 0.417 1.008 0 + 28888 WT2 8107 TIP3 H2 HT 0.417 1.008 0 + 28889 WT2 8109 TIP3 OH2 OT -0.834 15.9994 0 + 28890 WT2 8109 TIP3 H1 HT 0.417 1.008 0 + 28891 WT2 8109 TIP3 H2 HT 0.417 1.008 0 + 28892 WT2 8111 TIP3 OH2 OT -0.834 15.9994 0 + 28893 WT2 8111 TIP3 H1 HT 0.417 1.008 0 + 28894 WT2 8111 TIP3 H2 HT 0.417 1.008 0 + 28895 WT2 8126 TIP3 OH2 OT -0.834 15.9994 0 + 28896 WT2 8126 TIP3 H1 HT 0.417 1.008 0 + 28897 WT2 8126 TIP3 H2 HT 0.417 1.008 0 + 28898 WT2 8129 TIP3 OH2 OT -0.834 15.9994 0 + 28899 WT2 8129 TIP3 H1 HT 0.417 1.008 0 + 28900 WT2 8129 TIP3 H2 HT 0.417 1.008 0 + 28901 WT2 8169 TIP3 OH2 OT -0.834 15.9994 0 + 28902 WT2 8169 TIP3 H1 HT 0.417 1.008 0 + 28903 WT2 8169 TIP3 H2 HT 0.417 1.008 0 + 28904 WT2 8171 TIP3 OH2 OT -0.834 15.9994 0 + 28905 WT2 8171 TIP3 H1 HT 0.417 1.008 0 + 28906 WT2 8171 TIP3 H2 HT 0.417 1.008 0 + 28907 WT2 8192 TIP3 OH2 OT -0.834 15.9994 0 + 28908 WT2 8192 TIP3 H1 HT 0.417 1.008 0 + 28909 WT2 8192 TIP3 H2 HT 0.417 1.008 0 + 28910 WT2 8211 TIP3 OH2 OT -0.834 15.9994 0 + 28911 WT2 8211 TIP3 H1 HT 0.417 1.008 0 + 28912 WT2 8211 TIP3 H2 HT 0.417 1.008 0 + 28913 WT2 8231 TIP3 OH2 OT -0.834 15.9994 0 + 28914 WT2 8231 TIP3 H1 HT 0.417 1.008 0 + 28915 WT2 8231 TIP3 H2 HT 0.417 1.008 0 + 28916 WT2 8233 TIP3 OH2 OT -0.834 15.9994 0 + 28917 WT2 8233 TIP3 H1 HT 0.417 1.008 0 + 28918 WT2 8233 TIP3 H2 HT 0.417 1.008 0 + 28919 WT2 8254 TIP3 OH2 OT -0.834 15.9994 0 + 28920 WT2 8254 TIP3 H1 HT 0.417 1.008 0 + 28921 WT2 8254 TIP3 H2 HT 0.417 1.008 0 + 28922 WT2 8278 TIP3 OH2 OT -0.834 15.9994 0 + 28923 WT2 8278 TIP3 H1 HT 0.417 1.008 0 + 28924 WT2 8278 TIP3 H2 HT 0.417 1.008 0 + 28925 WT2 8296 TIP3 OH2 OT -0.834 15.9994 0 + 28926 WT2 8296 TIP3 H1 HT 0.417 1.008 0 + 28927 WT2 8296 TIP3 H2 HT 0.417 1.008 0 + 28928 WT2 8319 TIP3 OH2 OT -0.834 15.9994 0 + 28929 WT2 8319 TIP3 H1 HT 0.417 1.008 0 + 28930 WT2 8319 TIP3 H2 HT 0.417 1.008 0 + 28931 WT2 8338 TIP3 OH2 OT -0.834 15.9994 0 + 28932 WT2 8338 TIP3 H1 HT 0.417 1.008 0 + 28933 WT2 8338 TIP3 H2 HT 0.417 1.008 0 + 28934 WT2 8367 TIP3 OH2 OT -0.834 15.9994 0 + 28935 WT2 8367 TIP3 H1 HT 0.417 1.008 0 + 28936 WT2 8367 TIP3 H2 HT 0.417 1.008 0 + 28937 WT2 8378 TIP3 OH2 OT -0.834 15.9994 0 + 28938 WT2 8378 TIP3 H1 HT 0.417 1.008 0 + 28939 WT2 8378 TIP3 H2 HT 0.417 1.008 0 + 28940 WT2 8379 TIP3 OH2 OT -0.834 15.9994 0 + 28941 WT2 8379 TIP3 H1 HT 0.417 1.008 0 + 28942 WT2 8379 TIP3 H2 HT 0.417 1.008 0 + 28943 WT2 8380 TIP3 OH2 OT -0.834 15.9994 0 + 28944 WT2 8380 TIP3 H1 HT 0.417 1.008 0 + 28945 WT2 8380 TIP3 H2 HT 0.417 1.008 0 + 28946 WT2 8381 TIP3 OH2 OT -0.834 15.9994 0 + 28947 WT2 8381 TIP3 H1 HT 0.417 1.008 0 + 28948 WT2 8381 TIP3 H2 HT 0.417 1.008 0 + 28949 WT2 8403 TIP3 OH2 OT -0.834 15.9994 0 + 28950 WT2 8403 TIP3 H1 HT 0.417 1.008 0 + 28951 WT2 8403 TIP3 H2 HT 0.417 1.008 0 + 28952 WT2 8425 TIP3 OH2 OT -0.834 15.9994 0 + 28953 WT2 8425 TIP3 H1 HT 0.417 1.008 0 + 28954 WT2 8425 TIP3 H2 HT 0.417 1.008 0 + 28955 WT2 8442 TIP3 OH2 OT -0.834 15.9994 0 + 28956 WT2 8442 TIP3 H1 HT 0.417 1.008 0 + 28957 WT2 8442 TIP3 H2 HT 0.417 1.008 0 + 28958 WT2 8444 TIP3 OH2 OT -0.834 15.9994 0 + 28959 WT2 8444 TIP3 H1 HT 0.417 1.008 0 + 28960 WT2 8444 TIP3 H2 HT 0.417 1.008 0 + 28961 WT2 8449 TIP3 OH2 OT -0.834 15.9994 0 + 28962 WT2 8449 TIP3 H1 HT 0.417 1.008 0 + 28963 WT2 8449 TIP3 H2 HT 0.417 1.008 0 + 28964 WT2 8463 TIP3 OH2 OT -0.834 15.9994 0 + 28965 WT2 8463 TIP3 H1 HT 0.417 1.008 0 + 28966 WT2 8463 TIP3 H2 HT 0.417 1.008 0 + 28967 WT2 8465 TIP3 OH2 OT -0.834 15.9994 0 + 28968 WT2 8465 TIP3 H1 HT 0.417 1.008 0 + 28969 WT2 8465 TIP3 H2 HT 0.417 1.008 0 + 28970 WT2 8466 TIP3 OH2 OT -0.834 15.9994 0 + 28971 WT2 8466 TIP3 H1 HT 0.417 1.008 0 + 28972 WT2 8466 TIP3 H2 HT 0.417 1.008 0 + 28973 WT2 8486 TIP3 OH2 OT -0.834 15.9994 0 + 28974 WT2 8486 TIP3 H1 HT 0.417 1.008 0 + 28975 WT2 8486 TIP3 H2 HT 0.417 1.008 0 + 28976 WT2 8487 TIP3 OH2 OT -0.834 15.9994 0 + 28977 WT2 8487 TIP3 H1 HT 0.417 1.008 0 + 28978 WT2 8487 TIP3 H2 HT 0.417 1.008 0 + 28979 WT2 8488 TIP3 OH2 OT -0.834 15.9994 0 + 28980 WT2 8488 TIP3 H1 HT 0.417 1.008 0 + 28981 WT2 8488 TIP3 H2 HT 0.417 1.008 0 + 28982 WT2 8505 TIP3 OH2 OT -0.834 15.9994 0 + 28983 WT2 8505 TIP3 H1 HT 0.417 1.008 0 + 28984 WT2 8505 TIP3 H2 HT 0.417 1.008 0 + 28985 WT2 8506 TIP3 OH2 OT -0.834 15.9994 0 + 28986 WT2 8506 TIP3 H1 HT 0.417 1.008 0 + 28987 WT2 8506 TIP3 H2 HT 0.417 1.008 0 + 28988 WT2 8528 TIP3 OH2 OT -0.834 15.9994 0 + 28989 WT2 8528 TIP3 H1 HT 0.417 1.008 0 + 28990 WT2 8528 TIP3 H2 HT 0.417 1.008 0 + 28991 WT2 8532 TIP3 OH2 OT -0.834 15.9994 0 + 28992 WT2 8532 TIP3 H1 HT 0.417 1.008 0 + 28993 WT2 8532 TIP3 H2 HT 0.417 1.008 0 + 28994 WT2 8543 TIP3 OH2 OT -0.834 15.9994 0 + 28995 WT2 8543 TIP3 H1 HT 0.417 1.008 0 + 28996 WT2 8543 TIP3 H2 HT 0.417 1.008 0 + 28997 WT2 8548 TIP3 OH2 OT -0.834 15.9994 0 + 28998 WT2 8548 TIP3 H1 HT 0.417 1.008 0 + 28999 WT2 8548 TIP3 H2 HT 0.417 1.008 0 + 29000 WT2 8550 TIP3 OH2 OT -0.834 15.9994 0 + 29001 WT2 8550 TIP3 H1 HT 0.417 1.008 0 + 29002 WT2 8550 TIP3 H2 HT 0.417 1.008 0 + 29003 WT2 8551 TIP3 OH2 OT -0.834 15.9994 0 + 29004 WT2 8551 TIP3 H1 HT 0.417 1.008 0 + 29005 WT2 8551 TIP3 H2 HT 0.417 1.008 0 + 29006 WT2 8572 TIP3 OH2 OT -0.834 15.9994 0 + 29007 WT2 8572 TIP3 H1 HT 0.417 1.008 0 + 29008 WT2 8572 TIP3 H2 HT 0.417 1.008 0 + 29009 WT2 8589 TIP3 OH2 OT -0.834 15.9994 0 + 29010 WT2 8589 TIP3 H1 HT 0.417 1.008 0 + 29011 WT2 8589 TIP3 H2 HT 0.417 1.008 0 + 29012 WT2 8590 TIP3 OH2 OT -0.834 15.9994 0 + 29013 WT2 8590 TIP3 H1 HT 0.417 1.008 0 + 29014 WT2 8590 TIP3 H2 HT 0.417 1.008 0 + 29015 WT2 8593 TIP3 OH2 OT -0.834 15.9994 0 + 29016 WT2 8593 TIP3 H1 HT 0.417 1.008 0 + 29017 WT2 8593 TIP3 H2 HT 0.417 1.008 0 + 29018 WT2 8611 TIP3 OH2 OT -0.834 15.9994 0 + 29019 WT2 8611 TIP3 H1 HT 0.417 1.008 0 + 29020 WT2 8611 TIP3 H2 HT 0.417 1.008 0 + 29021 WT2 8613 TIP3 OH2 OT -0.834 15.9994 0 + 29022 WT2 8613 TIP3 H1 HT 0.417 1.008 0 + 29023 WT2 8613 TIP3 H2 HT 0.417 1.008 0 + 29024 WT2 8632 TIP3 OH2 OT -0.834 15.9994 0 + 29025 WT2 8632 TIP3 H1 HT 0.417 1.008 0 + 29026 WT2 8632 TIP3 H2 HT 0.417 1.008 0 + 29027 WT2 8634 TIP3 OH2 OT -0.834 15.9994 0 + 29028 WT2 8634 TIP3 H1 HT 0.417 1.008 0 + 29029 WT2 8634 TIP3 H2 HT 0.417 1.008 0 + 29030 WT2 8653 TIP3 OH2 OT -0.834 15.9994 0 + 29031 WT2 8653 TIP3 H1 HT 0.417 1.008 0 + 29032 WT2 8653 TIP3 H2 HT 0.417 1.008 0 + 29033 WT2 8675 TIP3 OH2 OT -0.834 15.9994 0 + 29034 WT2 8675 TIP3 H1 HT 0.417 1.008 0 + 29035 WT2 8675 TIP3 H2 HT 0.417 1.008 0 + 29036 WT2 8677 TIP3 OH2 OT -0.834 15.9994 0 + 29037 WT2 8677 TIP3 H1 HT 0.417 1.008 0 + 29038 WT2 8677 TIP3 H2 HT 0.417 1.008 0 + 29039 WT2 8679 TIP3 OH2 OT -0.834 15.9994 0 + 29040 WT2 8679 TIP3 H1 HT 0.417 1.008 0 + 29041 WT2 8679 TIP3 H2 HT 0.417 1.008 0 + 29042 WT2 8691 TIP3 OH2 OT -0.834 15.9994 0 + 29043 WT2 8691 TIP3 H1 HT 0.417 1.008 0 + 29044 WT2 8691 TIP3 H2 HT 0.417 1.008 0 + 29045 WT2 8695 TIP3 OH2 OT -0.834 15.9994 0 + 29046 WT2 8695 TIP3 H1 HT 0.417 1.008 0 + 29047 WT2 8695 TIP3 H2 HT 0.417 1.008 0 + 29048 WT2 8696 TIP3 OH2 OT -0.834 15.9994 0 + 29049 WT2 8696 TIP3 H1 HT 0.417 1.008 0 + 29050 WT2 8696 TIP3 H2 HT 0.417 1.008 0 + 29051 WT2 8697 TIP3 OH2 OT -0.834 15.9994 0 + 29052 WT2 8697 TIP3 H1 HT 0.417 1.008 0 + 29053 WT2 8697 TIP3 H2 HT 0.417 1.008 0 + 29054 WT2 8715 TIP3 OH2 OT -0.834 15.9994 0 + 29055 WT2 8715 TIP3 H1 HT 0.417 1.008 0 + 29056 WT2 8715 TIP3 H2 HT 0.417 1.008 0 + 29057 WT2 8717 TIP3 OH2 OT -0.834 15.9994 0 + 29058 WT2 8717 TIP3 H1 HT 0.417 1.008 0 + 29059 WT2 8717 TIP3 H2 HT 0.417 1.008 0 + 29060 WT2 8738 TIP3 OH2 OT -0.834 15.9994 0 + 29061 WT2 8738 TIP3 H1 HT 0.417 1.008 0 + 29062 WT2 8738 TIP3 H2 HT 0.417 1.008 0 + 29063 WT2 8754 TIP3 OH2 OT -0.834 15.9994 0 + 29064 WT2 8754 TIP3 H1 HT 0.417 1.008 0 + 29065 WT2 8754 TIP3 H2 HT 0.417 1.008 0 + 29066 WT2 8757 TIP3 OH2 OT -0.834 15.9994 0 + 29067 WT2 8757 TIP3 H1 HT 0.417 1.008 0 + 29068 WT2 8757 TIP3 H2 HT 0.417 1.008 0 + 29069 WT2 8761 TIP3 OH2 OT -0.834 15.9994 0 + 29070 WT2 8761 TIP3 H1 HT 0.417 1.008 0 + 29071 WT2 8761 TIP3 H2 HT 0.417 1.008 0 + 29072 WT2 8778 TIP3 OH2 OT -0.834 15.9994 0 + 29073 WT2 8778 TIP3 H1 HT 0.417 1.008 0 + 29074 WT2 8778 TIP3 H2 HT 0.417 1.008 0 + 29075 WT2 8780 TIP3 OH2 OT -0.834 15.9994 0 + 29076 WT2 8780 TIP3 H1 HT 0.417 1.008 0 + 29077 WT2 8780 TIP3 H2 HT 0.417 1.008 0 + 29078 WT2 8823 TIP3 OH2 OT -0.834 15.9994 0 + 29079 WT2 8823 TIP3 H1 HT 0.417 1.008 0 + 29080 WT2 8823 TIP3 H2 HT 0.417 1.008 0 + 29081 WT2 8843 TIP3 OH2 OT -0.834 15.9994 0 + 29082 WT2 8843 TIP3 H1 HT 0.417 1.008 0 + 29083 WT2 8843 TIP3 H2 HT 0.417 1.008 0 + 29084 WT2 8845 TIP3 OH2 OT -0.834 15.9994 0 + 29085 WT2 8845 TIP3 H1 HT 0.417 1.008 0 + 29086 WT2 8845 TIP3 H2 HT 0.417 1.008 0 + 29087 WT2 8863 TIP3 OH2 OT -0.834 15.9994 0 + 29088 WT2 8863 TIP3 H1 HT 0.417 1.008 0 + 29089 WT2 8863 TIP3 H2 HT 0.417 1.008 0 + 29090 WT2 8865 TIP3 OH2 OT -0.834 15.9994 0 + 29091 WT2 8865 TIP3 H1 HT 0.417 1.008 0 + 29092 WT2 8865 TIP3 H2 HT 0.417 1.008 0 + 29093 WT2 8867 TIP3 OH2 OT -0.834 15.9994 0 + 29094 WT2 8867 TIP3 H1 HT 0.417 1.008 0 + 29095 WT2 8867 TIP3 H2 HT 0.417 1.008 0 + 29096 WT2 8883 TIP3 OH2 OT -0.834 15.9994 0 + 29097 WT2 8883 TIP3 H1 HT 0.417 1.008 0 + 29098 WT2 8883 TIP3 H2 HT 0.417 1.008 0 + 29099 WT2 8885 TIP3 OH2 OT -0.834 15.9994 0 + 29100 WT2 8885 TIP3 H1 HT 0.417 1.008 0 + 29101 WT2 8885 TIP3 H2 HT 0.417 1.008 0 + 29102 WT2 8886 TIP3 OH2 OT -0.834 15.9994 0 + 29103 WT2 8886 TIP3 H1 HT 0.417 1.008 0 + 29104 WT2 8886 TIP3 H2 HT 0.417 1.008 0 + 29105 WT2 8903 TIP3 OH2 OT -0.834 15.9994 0 + 29106 WT2 8903 TIP3 H1 HT 0.417 1.008 0 + 29107 WT2 8903 TIP3 H2 HT 0.417 1.008 0 + 29108 WT2 8906 TIP3 OH2 OT -0.834 15.9994 0 + 29109 WT2 8906 TIP3 H1 HT 0.417 1.008 0 + 29110 WT2 8906 TIP3 H2 HT 0.417 1.008 0 + 29111 WT2 8925 TIP3 OH2 OT -0.834 15.9994 0 + 29112 WT2 8925 TIP3 H1 HT 0.417 1.008 0 + 29113 WT2 8925 TIP3 H2 HT 0.417 1.008 0 + 29114 WT2 8926 TIP3 OH2 OT -0.834 15.9994 0 + 29115 WT2 8926 TIP3 H1 HT 0.417 1.008 0 + 29116 WT2 8926 TIP3 H2 HT 0.417 1.008 0 + 29117 WT2 8944 TIP3 OH2 OT -0.834 15.9994 0 + 29118 WT2 8944 TIP3 H1 HT 0.417 1.008 0 + 29119 WT2 8944 TIP3 H2 HT 0.417 1.008 0 + 29120 WT2 8949 TIP3 OH2 OT -0.834 15.9994 0 + 29121 WT2 8949 TIP3 H1 HT 0.417 1.008 0 + 29122 WT2 8949 TIP3 H2 HT 0.417 1.008 0 + 29123 WT2 8967 TIP3 OH2 OT -0.834 15.9994 0 + 29124 WT2 8967 TIP3 H1 HT 0.417 1.008 0 + 29125 WT2 8967 TIP3 H2 HT 0.417 1.008 0 + 29126 WT2 8969 TIP3 OH2 OT -0.834 15.9994 0 + 29127 WT2 8969 TIP3 H1 HT 0.417 1.008 0 + 29128 WT2 8969 TIP3 H2 HT 0.417 1.008 0 + 29129 WT2 8973 TIP3 OH2 OT -0.834 15.9994 0 + 29130 WT2 8973 TIP3 H1 HT 0.417 1.008 0 + 29131 WT2 8973 TIP3 H2 HT 0.417 1.008 0 + 29132 WT2 8988 TIP3 OH2 OT -0.834 15.9994 0 + 29133 WT2 8988 TIP3 H1 HT 0.417 1.008 0 + 29134 WT2 8988 TIP3 H2 HT 0.417 1.008 0 + 29135 WT2 9008 TIP3 OH2 OT -0.834 15.9994 0 + 29136 WT2 9008 TIP3 H1 HT 0.417 1.008 0 + 29137 WT2 9008 TIP3 H2 HT 0.417 1.008 0 + 29138 WT2 9009 TIP3 OH2 OT -0.834 15.9994 0 + 29139 WT2 9009 TIP3 H1 HT 0.417 1.008 0 + 29140 WT2 9009 TIP3 H2 HT 0.417 1.008 0 + 29141 WT2 9047 TIP3 OH2 OT -0.834 15.9994 0 + 29142 WT2 9047 TIP3 H1 HT 0.417 1.008 0 + 29143 WT2 9047 TIP3 H2 HT 0.417 1.008 0 + 29144 WT2 9055 TIP3 OH2 OT -0.834 15.9994 0 + 29145 WT2 9055 TIP3 H1 HT 0.417 1.008 0 + 29146 WT2 9055 TIP3 H2 HT 0.417 1.008 0 + 29147 WT2 9072 TIP3 OH2 OT -0.834 15.9994 0 + 29148 WT2 9072 TIP3 H1 HT 0.417 1.008 0 + 29149 WT2 9072 TIP3 H2 HT 0.417 1.008 0 + 29150 WT2 9093 TIP3 OH2 OT -0.834 15.9994 0 + 29151 WT2 9093 TIP3 H1 HT 0.417 1.008 0 + 29152 WT2 9093 TIP3 H2 HT 0.417 1.008 0 + 29153 WT2 9096 TIP3 OH2 OT -0.834 15.9994 0 + 29154 WT2 9096 TIP3 H1 HT 0.417 1.008 0 + 29155 WT2 9096 TIP3 H2 HT 0.417 1.008 0 + 29156 WT2 9110 TIP3 OH2 OT -0.834 15.9994 0 + 29157 WT2 9110 TIP3 H1 HT 0.417 1.008 0 + 29158 WT2 9110 TIP3 H2 HT 0.417 1.008 0 + 29159 WT2 9157 TIP3 OH2 OT -0.834 15.9994 0 + 29160 WT2 9157 TIP3 H1 HT 0.417 1.008 0 + 29161 WT2 9157 TIP3 H2 HT 0.417 1.008 0 + 29162 WT2 9161 TIP3 OH2 OT -0.834 15.9994 0 + 29163 WT2 9161 TIP3 H1 HT 0.417 1.008 0 + 29164 WT2 9161 TIP3 H2 HT 0.417 1.008 0 + 29165 WT2 9180 TIP3 OH2 OT -0.834 15.9994 0 + 29166 WT2 9180 TIP3 H1 HT 0.417 1.008 0 + 29167 WT2 9180 TIP3 H2 HT 0.417 1.008 0 + 29168 WT2 9185 TIP3 OH2 OT -0.834 15.9994 0 + 29169 WT2 9185 TIP3 H1 HT 0.417 1.008 0 + 29170 WT2 9185 TIP3 H2 HT 0.417 1.008 0 + 29171 WT2 9219 TIP3 OH2 OT -0.834 15.9994 0 + 29172 WT2 9219 TIP3 H1 HT 0.417 1.008 0 + 29173 WT2 9219 TIP3 H2 HT 0.417 1.008 0 + 29174 WT2 9223 TIP3 OH2 OT -0.834 15.9994 0 + 29175 WT2 9223 TIP3 H1 HT 0.417 1.008 0 + 29176 WT2 9223 TIP3 H2 HT 0.417 1.008 0 + 29177 WT2 9226 TIP3 OH2 OT -0.834 15.9994 0 + 29178 WT2 9226 TIP3 H1 HT 0.417 1.008 0 + 29179 WT2 9226 TIP3 H2 HT 0.417 1.008 0 + 29180 WT2 9227 TIP3 OH2 OT -0.834 15.9994 0 + 29181 WT2 9227 TIP3 H1 HT 0.417 1.008 0 + 29182 WT2 9227 TIP3 H2 HT 0.417 1.008 0 + 29183 WT2 9242 TIP3 OH2 OT -0.834 15.9994 0 + 29184 WT2 9242 TIP3 H1 HT 0.417 1.008 0 + 29185 WT2 9242 TIP3 H2 HT 0.417 1.008 0 + 29186 WT2 9243 TIP3 OH2 OT -0.834 15.9994 0 + 29187 WT2 9243 TIP3 H1 HT 0.417 1.008 0 + 29188 WT2 9243 TIP3 H2 HT 0.417 1.008 0 + 29189 WT2 9244 TIP3 OH2 OT -0.834 15.9994 0 + 29190 WT2 9244 TIP3 H1 HT 0.417 1.008 0 + 29191 WT2 9244 TIP3 H2 HT 0.417 1.008 0 + 29192 WT2 9259 TIP3 OH2 OT -0.834 15.9994 0 + 29193 WT2 9259 TIP3 H1 HT 0.417 1.008 0 + 29194 WT2 9259 TIP3 H2 HT 0.417 1.008 0 + 29195 WT3 7 TIP3 OH2 OT -0.834 15.9994 0 + 29196 WT3 7 TIP3 H1 HT 0.417 1.008 0 + 29197 WT3 7 TIP3 H2 HT 0.417 1.008 0 + 29198 WT3 8 TIP3 OH2 OT -0.834 15.9994 0 + 29199 WT3 8 TIP3 H1 HT 0.417 1.008 0 + 29200 WT3 8 TIP3 H2 HT 0.417 1.008 0 + 29201 WT3 10 TIP3 OH2 OT -0.834 15.9994 0 + 29202 WT3 10 TIP3 H1 HT 0.417 1.008 0 + 29203 WT3 10 TIP3 H2 HT 0.417 1.008 0 + 29204 WT3 11 TIP3 OH2 OT -0.834 15.9994 0 + 29205 WT3 11 TIP3 H1 HT 0.417 1.008 0 + 29206 WT3 11 TIP3 H2 HT 0.417 1.008 0 + 29207 WT3 13 TIP3 OH2 OT -0.834 15.9994 0 + 29208 WT3 13 TIP3 H1 HT 0.417 1.008 0 + 29209 WT3 13 TIP3 H2 HT 0.417 1.008 0 + 29210 WT3 16 TIP3 OH2 OT -0.834 15.9994 0 + 29211 WT3 16 TIP3 H1 HT 0.417 1.008 0 + 29212 WT3 16 TIP3 H2 HT 0.417 1.008 0 + 29213 WT3 17 TIP3 OH2 OT -0.834 15.9994 0 + 29214 WT3 17 TIP3 H1 HT 0.417 1.008 0 + 29215 WT3 17 TIP3 H2 HT 0.417 1.008 0 + 29216 WT3 18 TIP3 OH2 OT -0.834 15.9994 0 + 29217 WT3 18 TIP3 H1 HT 0.417 1.008 0 + 29218 WT3 18 TIP3 H2 HT 0.417 1.008 0 + 29219 WT3 19 TIP3 OH2 OT -0.834 15.9994 0 + 29220 WT3 19 TIP3 H1 HT 0.417 1.008 0 + 29221 WT3 19 TIP3 H2 HT 0.417 1.008 0 + 29222 WT3 20 TIP3 OH2 OT -0.834 15.9994 0 + 29223 WT3 20 TIP3 H1 HT 0.417 1.008 0 + 29224 WT3 20 TIP3 H2 HT 0.417 1.008 0 + 29225 WT3 22 TIP3 OH2 OT -0.834 15.9994 0 + 29226 WT3 22 TIP3 H1 HT 0.417 1.008 0 + 29227 WT3 22 TIP3 H2 HT 0.417 1.008 0 + 29228 WT3 26 TIP3 OH2 OT -0.834 15.9994 0 + 29229 WT3 26 TIP3 H1 HT 0.417 1.008 0 + 29230 WT3 26 TIP3 H2 HT 0.417 1.008 0 + 29231 WT3 32 TIP3 OH2 OT -0.834 15.9994 0 + 29232 WT3 32 TIP3 H1 HT 0.417 1.008 0 + 29233 WT3 32 TIP3 H2 HT 0.417 1.008 0 + 29234 WT3 33 TIP3 OH2 OT -0.834 15.9994 0 + 29235 WT3 33 TIP3 H1 HT 0.417 1.008 0 + 29236 WT3 33 TIP3 H2 HT 0.417 1.008 0 + 29237 WT3 34 TIP3 OH2 OT -0.834 15.9994 0 + 29238 WT3 34 TIP3 H1 HT 0.417 1.008 0 + 29239 WT3 34 TIP3 H2 HT 0.417 1.008 0 + 29240 WT3 37 TIP3 OH2 OT -0.834 15.9994 0 + 29241 WT3 37 TIP3 H1 HT 0.417 1.008 0 + 29242 WT3 37 TIP3 H2 HT 0.417 1.008 0 + 29243 WT3 39 TIP3 OH2 OT -0.834 15.9994 0 + 29244 WT3 39 TIP3 H1 HT 0.417 1.008 0 + 29245 WT3 39 TIP3 H2 HT 0.417 1.008 0 + 29246 WT3 67 TIP3 OH2 OT -0.834 15.9994 0 + 29247 WT3 67 TIP3 H1 HT 0.417 1.008 0 + 29248 WT3 67 TIP3 H2 HT 0.417 1.008 0 + 29249 WT3 69 TIP3 OH2 OT -0.834 15.9994 0 + 29250 WT3 69 TIP3 H1 HT 0.417 1.008 0 + 29251 WT3 69 TIP3 H2 HT 0.417 1.008 0 + 29252 WT3 71 TIP3 OH2 OT -0.834 15.9994 0 + 29253 WT3 71 TIP3 H1 HT 0.417 1.008 0 + 29254 WT3 71 TIP3 H2 HT 0.417 1.008 0 + 29255 WT3 76 TIP3 OH2 OT -0.834 15.9994 0 + 29256 WT3 76 TIP3 H1 HT 0.417 1.008 0 + 29257 WT3 76 TIP3 H2 HT 0.417 1.008 0 + 29258 WT3 93 TIP3 OH2 OT -0.834 15.9994 0 + 29259 WT3 93 TIP3 H1 HT 0.417 1.008 0 + 29260 WT3 93 TIP3 H2 HT 0.417 1.008 0 + 29261 WT3 94 TIP3 OH2 OT -0.834 15.9994 0 + 29262 WT3 94 TIP3 H1 HT 0.417 1.008 0 + 29263 WT3 94 TIP3 H2 HT 0.417 1.008 0 + 29264 WT3 107 TIP3 OH2 OT -0.834 15.9994 0 + 29265 WT3 107 TIP3 H1 HT 0.417 1.008 0 + 29266 WT3 107 TIP3 H2 HT 0.417 1.008 0 + 29267 WT3 116 TIP3 OH2 OT -0.834 15.9994 0 + 29268 WT3 116 TIP3 H1 HT 0.417 1.008 0 + 29269 WT3 116 TIP3 H2 HT 0.417 1.008 0 + 29270 WT3 125 TIP3 OH2 OT -0.834 15.9994 0 + 29271 WT3 125 TIP3 H1 HT 0.417 1.008 0 + 29272 WT3 125 TIP3 H2 HT 0.417 1.008 0 + 29273 WT3 130 TIP3 OH2 OT -0.834 15.9994 0 + 29274 WT3 130 TIP3 H1 HT 0.417 1.008 0 + 29275 WT3 130 TIP3 H2 HT 0.417 1.008 0 + 29276 WT3 133 TIP3 OH2 OT -0.834 15.9994 0 + 29277 WT3 133 TIP3 H1 HT 0.417 1.008 0 + 29278 WT3 133 TIP3 H2 HT 0.417 1.008 0 + 29279 WT3 143 TIP3 OH2 OT -0.834 15.9994 0 + 29280 WT3 143 TIP3 H1 HT 0.417 1.008 0 + 29281 WT3 143 TIP3 H2 HT 0.417 1.008 0 + 29282 WT3 360 TIP3 OH2 OT -0.834 15.9994 0 + 29283 WT3 360 TIP3 H1 HT 0.417 1.008 0 + 29284 WT3 360 TIP3 H2 HT 0.417 1.008 0 + 29285 WT3 365 TIP3 OH2 OT -0.834 15.9994 0 + 29286 WT3 365 TIP3 H1 HT 0.417 1.008 0 + 29287 WT3 365 TIP3 H2 HT 0.417 1.008 0 + 29288 WT3 400 TIP3 OH2 OT -0.834 15.9994 0 + 29289 WT3 400 TIP3 H1 HT 0.417 1.008 0 + 29290 WT3 400 TIP3 H2 HT 0.417 1.008 0 + 29291 WT3 407 TIP3 OH2 OT -0.834 15.9994 0 + 29292 WT3 407 TIP3 H1 HT 0.417 1.008 0 + 29293 WT3 407 TIP3 H2 HT 0.417 1.008 0 + 29294 WT3 408 TIP3 OH2 OT -0.834 15.9994 0 + 29295 WT3 408 TIP3 H1 HT 0.417 1.008 0 + 29296 WT3 408 TIP3 H2 HT 0.417 1.008 0 + 29297 WT3 421 TIP3 OH2 OT -0.834 15.9994 0 + 29298 WT3 421 TIP3 H1 HT 0.417 1.008 0 + 29299 WT3 421 TIP3 H2 HT 0.417 1.008 0 + 29300 WT3 429 TIP3 OH2 OT -0.834 15.9994 0 + 29301 WT3 429 TIP3 H1 HT 0.417 1.008 0 + 29302 WT3 429 TIP3 H2 HT 0.417 1.008 0 + 29303 WT3 432 TIP3 OH2 OT -0.834 15.9994 0 + 29304 WT3 432 TIP3 H1 HT 0.417 1.008 0 + 29305 WT3 432 TIP3 H2 HT 0.417 1.008 0 + 29306 WT3 434 TIP3 OH2 OT -0.834 15.9994 0 + 29307 WT3 434 TIP3 H1 HT 0.417 1.008 0 + 29308 WT3 434 TIP3 H2 HT 0.417 1.008 0 + 29309 WT3 440 TIP3 OH2 OT -0.834 15.9994 0 + 29310 WT3 440 TIP3 H1 HT 0.417 1.008 0 + 29311 WT3 440 TIP3 H2 HT 0.417 1.008 0 + 29312 WT3 441 TIP3 OH2 OT -0.834 15.9994 0 + 29313 WT3 441 TIP3 H1 HT 0.417 1.008 0 + 29314 WT3 441 TIP3 H2 HT 0.417 1.008 0 + 29315 WT3 447 TIP3 OH2 OT -0.834 15.9994 0 + 29316 WT3 447 TIP3 H1 HT 0.417 1.008 0 + 29317 WT3 447 TIP3 H2 HT 0.417 1.008 0 + 29318 WT3 449 TIP3 OH2 OT -0.834 15.9994 0 + 29319 WT3 449 TIP3 H1 HT 0.417 1.008 0 + 29320 WT3 449 TIP3 H2 HT 0.417 1.008 0 + 29321 WT3 450 TIP3 OH2 OT -0.834 15.9994 0 + 29322 WT3 450 TIP3 H1 HT 0.417 1.008 0 + 29323 WT3 450 TIP3 H2 HT 0.417 1.008 0 + 29324 WT3 451 TIP3 OH2 OT -0.834 15.9994 0 + 29325 WT3 451 TIP3 H1 HT 0.417 1.008 0 + 29326 WT3 451 TIP3 H2 HT 0.417 1.008 0 + 29327 WT3 453 TIP3 OH2 OT -0.834 15.9994 0 + 29328 WT3 453 TIP3 H1 HT 0.417 1.008 0 + 29329 WT3 453 TIP3 H2 HT 0.417 1.008 0 + 29330 WT3 462 TIP3 OH2 OT -0.834 15.9994 0 + 29331 WT3 462 TIP3 H1 HT 0.417 1.008 0 + 29332 WT3 462 TIP3 H2 HT 0.417 1.008 0 + 29333 WT3 465 TIP3 OH2 OT -0.834 15.9994 0 + 29334 WT3 465 TIP3 H1 HT 0.417 1.008 0 + 29335 WT3 465 TIP3 H2 HT 0.417 1.008 0 + 29336 WT3 467 TIP3 OH2 OT -0.834 15.9994 0 + 29337 WT3 467 TIP3 H1 HT 0.417 1.008 0 + 29338 WT3 467 TIP3 H2 HT 0.417 1.008 0 + 29339 WT3 474 TIP3 OH2 OT -0.834 15.9994 0 + 29340 WT3 474 TIP3 H1 HT 0.417 1.008 0 + 29341 WT3 474 TIP3 H2 HT 0.417 1.008 0 + 29342 WT3 484 TIP3 OH2 OT -0.834 15.9994 0 + 29343 WT3 484 TIP3 H1 HT 0.417 1.008 0 + 29344 WT3 484 TIP3 H2 HT 0.417 1.008 0 + 29345 WT3 486 TIP3 OH2 OT -0.834 15.9994 0 + 29346 WT3 486 TIP3 H1 HT 0.417 1.008 0 + 29347 WT3 486 TIP3 H2 HT 0.417 1.008 0 + 29348 WT3 488 TIP3 OH2 OT -0.834 15.9994 0 + 29349 WT3 488 TIP3 H1 HT 0.417 1.008 0 + 29350 WT3 488 TIP3 H2 HT 0.417 1.008 0 + 29351 WT3 490 TIP3 OH2 OT -0.834 15.9994 0 + 29352 WT3 490 TIP3 H1 HT 0.417 1.008 0 + 29353 WT3 490 TIP3 H2 HT 0.417 1.008 0 + 29354 WT3 498 TIP3 OH2 OT -0.834 15.9994 0 + 29355 WT3 498 TIP3 H1 HT 0.417 1.008 0 + 29356 WT3 498 TIP3 H2 HT 0.417 1.008 0 + 29357 WT3 501 TIP3 OH2 OT -0.834 15.9994 0 + 29358 WT3 501 TIP3 H1 HT 0.417 1.008 0 + 29359 WT3 501 TIP3 H2 HT 0.417 1.008 0 + 29360 WT3 506 TIP3 OH2 OT -0.834 15.9994 0 + 29361 WT3 506 TIP3 H1 HT 0.417 1.008 0 + 29362 WT3 506 TIP3 H2 HT 0.417 1.008 0 + 29363 WT3 509 TIP3 OH2 OT -0.834 15.9994 0 + 29364 WT3 509 TIP3 H1 HT 0.417 1.008 0 + 29365 WT3 509 TIP3 H2 HT 0.417 1.008 0 + 29366 WT3 510 TIP3 OH2 OT -0.834 15.9994 0 + 29367 WT3 510 TIP3 H1 HT 0.417 1.008 0 + 29368 WT3 510 TIP3 H2 HT 0.417 1.008 0 + 29369 WT3 514 TIP3 OH2 OT -0.834 15.9994 0 + 29370 WT3 514 TIP3 H1 HT 0.417 1.008 0 + 29371 WT3 514 TIP3 H2 HT 0.417 1.008 0 + 29372 WT3 516 TIP3 OH2 OT -0.834 15.9994 0 + 29373 WT3 516 TIP3 H1 HT 0.417 1.008 0 + 29374 WT3 516 TIP3 H2 HT 0.417 1.008 0 + 29375 WT3 525 TIP3 OH2 OT -0.834 15.9994 0 + 29376 WT3 525 TIP3 H1 HT 0.417 1.008 0 + 29377 WT3 525 TIP3 H2 HT 0.417 1.008 0 + 29378 WT3 538 TIP3 OH2 OT -0.834 15.9994 0 + 29379 WT3 538 TIP3 H1 HT 0.417 1.008 0 + 29380 WT3 538 TIP3 H2 HT 0.417 1.008 0 + 29381 WT3 550 TIP3 OH2 OT -0.834 15.9994 0 + 29382 WT3 550 TIP3 H1 HT 0.417 1.008 0 + 29383 WT3 550 TIP3 H2 HT 0.417 1.008 0 + 29384 WT3 552 TIP3 OH2 OT -0.834 15.9994 0 + 29385 WT3 552 TIP3 H1 HT 0.417 1.008 0 + 29386 WT3 552 TIP3 H2 HT 0.417 1.008 0 + 29387 WT3 558 TIP3 OH2 OT -0.834 15.9994 0 + 29388 WT3 558 TIP3 H1 HT 0.417 1.008 0 + 29389 WT3 558 TIP3 H2 HT 0.417 1.008 0 + 29390 WT3 582 TIP3 OH2 OT -0.834 15.9994 0 + 29391 WT3 582 TIP3 H1 HT 0.417 1.008 0 + 29392 WT3 582 TIP3 H2 HT 0.417 1.008 0 + 29393 WT3 597 TIP3 OH2 OT -0.834 15.9994 0 + 29394 WT3 597 TIP3 H1 HT 0.417 1.008 0 + 29395 WT3 597 TIP3 H2 HT 0.417 1.008 0 + 29396 WT3 758 TIP3 OH2 OT -0.834 15.9994 0 + 29397 WT3 758 TIP3 H1 HT 0.417 1.008 0 + 29398 WT3 758 TIP3 H2 HT 0.417 1.008 0 + 29399 WT3 805 TIP3 OH2 OT -0.834 15.9994 0 + 29400 WT3 805 TIP3 H1 HT 0.417 1.008 0 + 29401 WT3 805 TIP3 H2 HT 0.417 1.008 0 + 29402 WT3 821 TIP3 OH2 OT -0.834 15.9994 0 + 29403 WT3 821 TIP3 H1 HT 0.417 1.008 0 + 29404 WT3 821 TIP3 H2 HT 0.417 1.008 0 + 29405 WT3 822 TIP3 OH2 OT -0.834 15.9994 0 + 29406 WT3 822 TIP3 H1 HT 0.417 1.008 0 + 29407 WT3 822 TIP3 H2 HT 0.417 1.008 0 + 29408 WT3 825 TIP3 OH2 OT -0.834 15.9994 0 + 29409 WT3 825 TIP3 H1 HT 0.417 1.008 0 + 29410 WT3 825 TIP3 H2 HT 0.417 1.008 0 + 29411 WT3 835 TIP3 OH2 OT -0.834 15.9994 0 + 29412 WT3 835 TIP3 H1 HT 0.417 1.008 0 + 29413 WT3 835 TIP3 H2 HT 0.417 1.008 0 + 29414 WT3 849 TIP3 OH2 OT -0.834 15.9994 0 + 29415 WT3 849 TIP3 H1 HT 0.417 1.008 0 + 29416 WT3 849 TIP3 H2 HT 0.417 1.008 0 + 29417 WT3 852 TIP3 OH2 OT -0.834 15.9994 0 + 29418 WT3 852 TIP3 H1 HT 0.417 1.008 0 + 29419 WT3 852 TIP3 H2 HT 0.417 1.008 0 + 29420 WT3 854 TIP3 OH2 OT -0.834 15.9994 0 + 29421 WT3 854 TIP3 H1 HT 0.417 1.008 0 + 29422 WT3 854 TIP3 H2 HT 0.417 1.008 0 + 29423 WT3 858 TIP3 OH2 OT -0.834 15.9994 0 + 29424 WT3 858 TIP3 H1 HT 0.417 1.008 0 + 29425 WT3 858 TIP3 H2 HT 0.417 1.008 0 + 29426 WT3 879 TIP3 OH2 OT -0.834 15.9994 0 + 29427 WT3 879 TIP3 H1 HT 0.417 1.008 0 + 29428 WT3 879 TIP3 H2 HT 0.417 1.008 0 + 29429 WT3 881 TIP3 OH2 OT -0.834 15.9994 0 + 29430 WT3 881 TIP3 H1 HT 0.417 1.008 0 + 29431 WT3 881 TIP3 H2 HT 0.417 1.008 0 + 29432 WT3 882 TIP3 OH2 OT -0.834 15.9994 0 + 29433 WT3 882 TIP3 H1 HT 0.417 1.008 0 + 29434 WT3 882 TIP3 H2 HT 0.417 1.008 0 + 29435 WT3 889 TIP3 OH2 OT -0.834 15.9994 0 + 29436 WT3 889 TIP3 H1 HT 0.417 1.008 0 + 29437 WT3 889 TIP3 H2 HT 0.417 1.008 0 + 29438 WT3 896 TIP3 OH2 OT -0.834 15.9994 0 + 29439 WT3 896 TIP3 H1 HT 0.417 1.008 0 + 29440 WT3 896 TIP3 H2 HT 0.417 1.008 0 + 29441 WT3 903 TIP3 OH2 OT -0.834 15.9994 0 + 29442 WT3 903 TIP3 H1 HT 0.417 1.008 0 + 29443 WT3 903 TIP3 H2 HT 0.417 1.008 0 + 29444 WT3 906 TIP3 OH2 OT -0.834 15.9994 0 + 29445 WT3 906 TIP3 H1 HT 0.417 1.008 0 + 29446 WT3 906 TIP3 H2 HT 0.417 1.008 0 + 29447 WT3 907 TIP3 OH2 OT -0.834 15.9994 0 + 29448 WT3 907 TIP3 H1 HT 0.417 1.008 0 + 29449 WT3 907 TIP3 H2 HT 0.417 1.008 0 + 29450 WT3 912 TIP3 OH2 OT -0.834 15.9994 0 + 29451 WT3 912 TIP3 H1 HT 0.417 1.008 0 + 29452 WT3 912 TIP3 H2 HT 0.417 1.008 0 + 29453 WT3 918 TIP3 OH2 OT -0.834 15.9994 0 + 29454 WT3 918 TIP3 H1 HT 0.417 1.008 0 + 29455 WT3 918 TIP3 H2 HT 0.417 1.008 0 + 29456 WT3 919 TIP3 OH2 OT -0.834 15.9994 0 + 29457 WT3 919 TIP3 H1 HT 0.417 1.008 0 + 29458 WT3 919 TIP3 H2 HT 0.417 1.008 0 + 29459 WT3 928 TIP3 OH2 OT -0.834 15.9994 0 + 29460 WT3 928 TIP3 H1 HT 0.417 1.008 0 + 29461 WT3 928 TIP3 H2 HT 0.417 1.008 0 + 29462 WT3 936 TIP3 OH2 OT -0.834 15.9994 0 + 29463 WT3 936 TIP3 H1 HT 0.417 1.008 0 + 29464 WT3 936 TIP3 H2 HT 0.417 1.008 0 + 29465 WT3 938 TIP3 OH2 OT -0.834 15.9994 0 + 29466 WT3 938 TIP3 H1 HT 0.417 1.008 0 + 29467 WT3 938 TIP3 H2 HT 0.417 1.008 0 + 29468 WT3 940 TIP3 OH2 OT -0.834 15.9994 0 + 29469 WT3 940 TIP3 H1 HT 0.417 1.008 0 + 29470 WT3 940 TIP3 H2 HT 0.417 1.008 0 + 29471 WT3 946 TIP3 OH2 OT -0.834 15.9994 0 + 29472 WT3 946 TIP3 H1 HT 0.417 1.008 0 + 29473 WT3 946 TIP3 H2 HT 0.417 1.008 0 + 29474 WT3 947 TIP3 OH2 OT -0.834 15.9994 0 + 29475 WT3 947 TIP3 H1 HT 0.417 1.008 0 + 29476 WT3 947 TIP3 H2 HT 0.417 1.008 0 + 29477 WT3 948 TIP3 OH2 OT -0.834 15.9994 0 + 29478 WT3 948 TIP3 H1 HT 0.417 1.008 0 + 29479 WT3 948 TIP3 H2 HT 0.417 1.008 0 + 29480 WT3 949 TIP3 OH2 OT -0.834 15.9994 0 + 29481 WT3 949 TIP3 H1 HT 0.417 1.008 0 + 29482 WT3 949 TIP3 H2 HT 0.417 1.008 0 + 29483 WT3 953 TIP3 OH2 OT -0.834 15.9994 0 + 29484 WT3 953 TIP3 H1 HT 0.417 1.008 0 + 29485 WT3 953 TIP3 H2 HT 0.417 1.008 0 + 29486 WT3 958 TIP3 OH2 OT -0.834 15.9994 0 + 29487 WT3 958 TIP3 H1 HT 0.417 1.008 0 + 29488 WT3 958 TIP3 H2 HT 0.417 1.008 0 + 29489 WT3 963 TIP3 OH2 OT -0.834 15.9994 0 + 29490 WT3 963 TIP3 H1 HT 0.417 1.008 0 + 29491 WT3 963 TIP3 H2 HT 0.417 1.008 0 + 29492 WT3 975 TIP3 OH2 OT -0.834 15.9994 0 + 29493 WT3 975 TIP3 H1 HT 0.417 1.008 0 + 29494 WT3 975 TIP3 H2 HT 0.417 1.008 0 + 29495 WT3 992 TIP3 OH2 OT -0.834 15.9994 0 + 29496 WT3 992 TIP3 H1 HT 0.417 1.008 0 + 29497 WT3 992 TIP3 H2 HT 0.417 1.008 0 + 29498 WT3 993 TIP3 OH2 OT -0.834 15.9994 0 + 29499 WT3 993 TIP3 H1 HT 0.417 1.008 0 + 29500 WT3 993 TIP3 H2 HT 0.417 1.008 0 + 29501 WT3 1272 TIP3 OH2 OT -0.834 15.9994 0 + 29502 WT3 1272 TIP3 H1 HT 0.417 1.008 0 + 29503 WT3 1272 TIP3 H2 HT 0.417 1.008 0 + 29504 WT3 1274 TIP3 OH2 OT -0.834 15.9994 0 + 29505 WT3 1274 TIP3 H1 HT 0.417 1.008 0 + 29506 WT3 1274 TIP3 H2 HT 0.417 1.008 0 + 29507 WT3 1298 TIP3 OH2 OT -0.834 15.9994 0 + 29508 WT3 1298 TIP3 H1 HT 0.417 1.008 0 + 29509 WT3 1298 TIP3 H2 HT 0.417 1.008 0 + 29510 WT3 1301 TIP3 OH2 OT -0.834 15.9994 0 + 29511 WT3 1301 TIP3 H1 HT 0.417 1.008 0 + 29512 WT3 1301 TIP3 H2 HT 0.417 1.008 0 + 29513 WT3 1305 TIP3 OH2 OT -0.834 15.9994 0 + 29514 WT3 1305 TIP3 H1 HT 0.417 1.008 0 + 29515 WT3 1305 TIP3 H2 HT 0.417 1.008 0 + 29516 WT3 1309 TIP3 OH2 OT -0.834 15.9994 0 + 29517 WT3 1309 TIP3 H1 HT 0.417 1.008 0 + 29518 WT3 1309 TIP3 H2 HT 0.417 1.008 0 + 29519 WT3 1310 TIP3 OH2 OT -0.834 15.9994 0 + 29520 WT3 1310 TIP3 H1 HT 0.417 1.008 0 + 29521 WT3 1310 TIP3 H2 HT 0.417 1.008 0 + 29522 WT3 1311 TIP3 OH2 OT -0.834 15.9994 0 + 29523 WT3 1311 TIP3 H1 HT 0.417 1.008 0 + 29524 WT3 1311 TIP3 H2 HT 0.417 1.008 0 + 29525 WT3 1317 TIP3 OH2 OT -0.834 15.9994 0 + 29526 WT3 1317 TIP3 H1 HT 0.417 1.008 0 + 29527 WT3 1317 TIP3 H2 HT 0.417 1.008 0 + 29528 WT3 1322 TIP3 OH2 OT -0.834 15.9994 0 + 29529 WT3 1322 TIP3 H1 HT 0.417 1.008 0 + 29530 WT3 1322 TIP3 H2 HT 0.417 1.008 0 + 29531 WT3 1326 TIP3 OH2 OT -0.834 15.9994 0 + 29532 WT3 1326 TIP3 H1 HT 0.417 1.008 0 + 29533 WT3 1326 TIP3 H2 HT 0.417 1.008 0 + 29534 WT3 1327 TIP3 OH2 OT -0.834 15.9994 0 + 29535 WT3 1327 TIP3 H1 HT 0.417 1.008 0 + 29536 WT3 1327 TIP3 H2 HT 0.417 1.008 0 + 29537 WT3 1328 TIP3 OH2 OT -0.834 15.9994 0 + 29538 WT3 1328 TIP3 H1 HT 0.417 1.008 0 + 29539 WT3 1328 TIP3 H2 HT 0.417 1.008 0 + 29540 WT3 1331 TIP3 OH2 OT -0.834 15.9994 0 + 29541 WT3 1331 TIP3 H1 HT 0.417 1.008 0 + 29542 WT3 1331 TIP3 H2 HT 0.417 1.008 0 + 29543 WT3 1332 TIP3 OH2 OT -0.834 15.9994 0 + 29544 WT3 1332 TIP3 H1 HT 0.417 1.008 0 + 29545 WT3 1332 TIP3 H2 HT 0.417 1.008 0 + 29546 WT3 1339 TIP3 OH2 OT -0.834 15.9994 0 + 29547 WT3 1339 TIP3 H1 HT 0.417 1.008 0 + 29548 WT3 1339 TIP3 H2 HT 0.417 1.008 0 + 29549 WT3 1340 TIP3 OH2 OT -0.834 15.9994 0 + 29550 WT3 1340 TIP3 H1 HT 0.417 1.008 0 + 29551 WT3 1340 TIP3 H2 HT 0.417 1.008 0 + 29552 WT3 1341 TIP3 OH2 OT -0.834 15.9994 0 + 29553 WT3 1341 TIP3 H1 HT 0.417 1.008 0 + 29554 WT3 1341 TIP3 H2 HT 0.417 1.008 0 + 29555 WT3 1362 TIP3 OH2 OT -0.834 15.9994 0 + 29556 WT3 1362 TIP3 H1 HT 0.417 1.008 0 + 29557 WT3 1362 TIP3 H2 HT 0.417 1.008 0 + 29558 WT3 1370 TIP3 OH2 OT -0.834 15.9994 0 + 29559 WT3 1370 TIP3 H1 HT 0.417 1.008 0 + 29560 WT3 1370 TIP3 H2 HT 0.417 1.008 0 + 29561 WT3 1372 TIP3 OH2 OT -0.834 15.9994 0 + 29562 WT3 1372 TIP3 H1 HT 0.417 1.008 0 + 29563 WT3 1372 TIP3 H2 HT 0.417 1.008 0 + 29564 WT3 1379 TIP3 OH2 OT -0.834 15.9994 0 + 29565 WT3 1379 TIP3 H1 HT 0.417 1.008 0 + 29566 WT3 1379 TIP3 H2 HT 0.417 1.008 0 + 29567 WT3 1382 TIP3 OH2 OT -0.834 15.9994 0 + 29568 WT3 1382 TIP3 H1 HT 0.417 1.008 0 + 29569 WT3 1382 TIP3 H2 HT 0.417 1.008 0 + 29570 WT3 1398 TIP3 OH2 OT -0.834 15.9994 0 + 29571 WT3 1398 TIP3 H1 HT 0.417 1.008 0 + 29572 WT3 1398 TIP3 H2 HT 0.417 1.008 0 + 29573 WT3 1418 TIP3 OH2 OT -0.834 15.9994 0 + 29574 WT3 1418 TIP3 H1 HT 0.417 1.008 0 + 29575 WT3 1418 TIP3 H2 HT 0.417 1.008 0 + 29576 WT3 1428 TIP3 OH2 OT -0.834 15.9994 0 + 29577 WT3 1428 TIP3 H1 HT 0.417 1.008 0 + 29578 WT3 1428 TIP3 H2 HT 0.417 1.008 0 + 29579 WT3 1437 TIP3 OH2 OT -0.834 15.9994 0 + 29580 WT3 1437 TIP3 H1 HT 0.417 1.008 0 + 29581 WT3 1437 TIP3 H2 HT 0.417 1.008 0 + 29582 WT3 1440 TIP3 OH2 OT -0.834 15.9994 0 + 29583 WT3 1440 TIP3 H1 HT 0.417 1.008 0 + 29584 WT3 1440 TIP3 H2 HT 0.417 1.008 0 + 29585 WT3 1650 TIP3 OH2 OT -0.834 15.9994 0 + 29586 WT3 1650 TIP3 H1 HT 0.417 1.008 0 + 29587 WT3 1650 TIP3 H2 HT 0.417 1.008 0 + 29588 WT3 1692 TIP3 OH2 OT -0.834 15.9994 0 + 29589 WT3 1692 TIP3 H1 HT 0.417 1.008 0 + 29590 WT3 1692 TIP3 H2 HT 0.417 1.008 0 + 29591 WT3 1707 TIP3 OH2 OT -0.834 15.9994 0 + 29592 WT3 1707 TIP3 H1 HT 0.417 1.008 0 + 29593 WT3 1707 TIP3 H2 HT 0.417 1.008 0 + 29594 WT3 1711 TIP3 OH2 OT -0.834 15.9994 0 + 29595 WT3 1711 TIP3 H1 HT 0.417 1.008 0 + 29596 WT3 1711 TIP3 H2 HT 0.417 1.008 0 + 29597 WT3 1712 TIP3 OH2 OT -0.834 15.9994 0 + 29598 WT3 1712 TIP3 H1 HT 0.417 1.008 0 + 29599 WT3 1712 TIP3 H2 HT 0.417 1.008 0 + 29600 WT3 1715 TIP3 OH2 OT -0.834 15.9994 0 + 29601 WT3 1715 TIP3 H1 HT 0.417 1.008 0 + 29602 WT3 1715 TIP3 H2 HT 0.417 1.008 0 + 29603 WT3 1718 TIP3 OH2 OT -0.834 15.9994 0 + 29604 WT3 1718 TIP3 H1 HT 0.417 1.008 0 + 29605 WT3 1718 TIP3 H2 HT 0.417 1.008 0 + 29606 WT3 1723 TIP3 OH2 OT -0.834 15.9994 0 + 29607 WT3 1723 TIP3 H1 HT 0.417 1.008 0 + 29608 WT3 1723 TIP3 H2 HT 0.417 1.008 0 + 29609 WT3 1725 TIP3 OH2 OT -0.834 15.9994 0 + 29610 WT3 1725 TIP3 H1 HT 0.417 1.008 0 + 29611 WT3 1725 TIP3 H2 HT 0.417 1.008 0 + 29612 WT3 1730 TIP3 OH2 OT -0.834 15.9994 0 + 29613 WT3 1730 TIP3 H1 HT 0.417 1.008 0 + 29614 WT3 1730 TIP3 H2 HT 0.417 1.008 0 + 29615 WT3 1733 TIP3 OH2 OT -0.834 15.9994 0 + 29616 WT3 1733 TIP3 H1 HT 0.417 1.008 0 + 29617 WT3 1733 TIP3 H2 HT 0.417 1.008 0 + 29618 WT3 1740 TIP3 OH2 OT -0.834 15.9994 0 + 29619 WT3 1740 TIP3 H1 HT 0.417 1.008 0 + 29620 WT3 1740 TIP3 H2 HT 0.417 1.008 0 + 29621 WT3 1741 TIP3 OH2 OT -0.834 15.9994 0 + 29622 WT3 1741 TIP3 H1 HT 0.417 1.008 0 + 29623 WT3 1741 TIP3 H2 HT 0.417 1.008 0 + 29624 WT3 1744 TIP3 OH2 OT -0.834 15.9994 0 + 29625 WT3 1744 TIP3 H1 HT 0.417 1.008 0 + 29626 WT3 1744 TIP3 H2 HT 0.417 1.008 0 + 29627 WT3 1748 TIP3 OH2 OT -0.834 15.9994 0 + 29628 WT3 1748 TIP3 H1 HT 0.417 1.008 0 + 29629 WT3 1748 TIP3 H2 HT 0.417 1.008 0 + 29630 WT3 1755 TIP3 OH2 OT -0.834 15.9994 0 + 29631 WT3 1755 TIP3 H1 HT 0.417 1.008 0 + 29632 WT3 1755 TIP3 H2 HT 0.417 1.008 0 + 29633 WT3 1756 TIP3 OH2 OT -0.834 15.9994 0 + 29634 WT3 1756 TIP3 H1 HT 0.417 1.008 0 + 29635 WT3 1756 TIP3 H2 HT 0.417 1.008 0 + 29636 WT3 1764 TIP3 OH2 OT -0.834 15.9994 0 + 29637 WT3 1764 TIP3 H1 HT 0.417 1.008 0 + 29638 WT3 1764 TIP3 H2 HT 0.417 1.008 0 + 29639 WT3 1771 TIP3 OH2 OT -0.834 15.9994 0 + 29640 WT3 1771 TIP3 H1 HT 0.417 1.008 0 + 29641 WT3 1771 TIP3 H2 HT 0.417 1.008 0 + 29642 WT3 1772 TIP3 OH2 OT -0.834 15.9994 0 + 29643 WT3 1772 TIP3 H1 HT 0.417 1.008 0 + 29644 WT3 1772 TIP3 H2 HT 0.417 1.008 0 + 29645 WT3 1773 TIP3 OH2 OT -0.834 15.9994 0 + 29646 WT3 1773 TIP3 H1 HT 0.417 1.008 0 + 29647 WT3 1773 TIP3 H2 HT 0.417 1.008 0 + 29648 WT3 1775 TIP3 OH2 OT -0.834 15.9994 0 + 29649 WT3 1775 TIP3 H1 HT 0.417 1.008 0 + 29650 WT3 1775 TIP3 H2 HT 0.417 1.008 0 + 29651 WT3 1776 TIP3 OH2 OT -0.834 15.9994 0 + 29652 WT3 1776 TIP3 H1 HT 0.417 1.008 0 + 29653 WT3 1776 TIP3 H2 HT 0.417 1.008 0 + 29654 WT3 1778 TIP3 OH2 OT -0.834 15.9994 0 + 29655 WT3 1778 TIP3 H1 HT 0.417 1.008 0 + 29656 WT3 1778 TIP3 H2 HT 0.417 1.008 0 + 29657 WT3 1782 TIP3 OH2 OT -0.834 15.9994 0 + 29658 WT3 1782 TIP3 H1 HT 0.417 1.008 0 + 29659 WT3 1782 TIP3 H2 HT 0.417 1.008 0 + 29660 WT3 1794 TIP3 OH2 OT -0.834 15.9994 0 + 29661 WT3 1794 TIP3 H1 HT 0.417 1.008 0 + 29662 WT3 1794 TIP3 H2 HT 0.417 1.008 0 + 29663 WT3 1795 TIP3 OH2 OT -0.834 15.9994 0 + 29664 WT3 1795 TIP3 H1 HT 0.417 1.008 0 + 29665 WT3 1795 TIP3 H2 HT 0.417 1.008 0 + 29666 WT3 1796 TIP3 OH2 OT -0.834 15.9994 0 + 29667 WT3 1796 TIP3 H1 HT 0.417 1.008 0 + 29668 WT3 1796 TIP3 H2 HT 0.417 1.008 0 + 29669 WT3 1802 TIP3 OH2 OT -0.834 15.9994 0 + 29670 WT3 1802 TIP3 H1 HT 0.417 1.008 0 + 29671 WT3 1802 TIP3 H2 HT 0.417 1.008 0 + 29672 WT3 1811 TIP3 OH2 OT -0.834 15.9994 0 + 29673 WT3 1811 TIP3 H1 HT 0.417 1.008 0 + 29674 WT3 1811 TIP3 H2 HT 0.417 1.008 0 + 29675 WT3 1818 TIP3 OH2 OT -0.834 15.9994 0 + 29676 WT3 1818 TIP3 H1 HT 0.417 1.008 0 + 29677 WT3 1818 TIP3 H2 HT 0.417 1.008 0 + 29678 WT3 1820 TIP3 OH2 OT -0.834 15.9994 0 + 29679 WT3 1820 TIP3 H1 HT 0.417 1.008 0 + 29680 WT3 1820 TIP3 H2 HT 0.417 1.008 0 + 29681 WT3 1824 TIP3 OH2 OT -0.834 15.9994 0 + 29682 WT3 1824 TIP3 H1 HT 0.417 1.008 0 + 29683 WT3 1824 TIP3 H2 HT 0.417 1.008 0 + 29684 WT3 1827 TIP3 OH2 OT -0.834 15.9994 0 + 29685 WT3 1827 TIP3 H1 HT 0.417 1.008 0 + 29686 WT3 1827 TIP3 H2 HT 0.417 1.008 0 + 29687 WT3 1831 TIP3 OH2 OT -0.834 15.9994 0 + 29688 WT3 1831 TIP3 H1 HT 0.417 1.008 0 + 29689 WT3 1831 TIP3 H2 HT 0.417 1.008 0 + 29690 WT3 1845 TIP3 OH2 OT -0.834 15.9994 0 + 29691 WT3 1845 TIP3 H1 HT 0.417 1.008 0 + 29692 WT3 1845 TIP3 H2 HT 0.417 1.008 0 + 29693 WT3 1862 TIP3 OH2 OT -0.834 15.9994 0 + 29694 WT3 1862 TIP3 H1 HT 0.417 1.008 0 + 29695 WT3 1862 TIP3 H2 HT 0.417 1.008 0 + 29696 WT3 1863 TIP3 OH2 OT -0.834 15.9994 0 + 29697 WT3 1863 TIP3 H1 HT 0.417 1.008 0 + 29698 WT3 1863 TIP3 H2 HT 0.417 1.008 0 + 29699 WT3 1888 TIP3 OH2 OT -0.834 15.9994 0 + 29700 WT3 1888 TIP3 H1 HT 0.417 1.008 0 + 29701 WT3 1888 TIP3 H2 HT 0.417 1.008 0 + 29702 WT3 1938 TIP3 OH2 OT -0.834 15.9994 0 + 29703 WT3 1938 TIP3 H1 HT 0.417 1.008 0 + 29704 WT3 1938 TIP3 H2 HT 0.417 1.008 0 + 29705 WT3 2123 TIP3 OH2 OT -0.834 15.9994 0 + 29706 WT3 2123 TIP3 H1 HT 0.417 1.008 0 + 29707 WT3 2123 TIP3 H2 HT 0.417 1.008 0 + 29708 WT3 2133 TIP3 OH2 OT -0.834 15.9994 0 + 29709 WT3 2133 TIP3 H1 HT 0.417 1.008 0 + 29710 WT3 2133 TIP3 H2 HT 0.417 1.008 0 + 29711 WT3 2145 TIP3 OH2 OT -0.834 15.9994 0 + 29712 WT3 2145 TIP3 H1 HT 0.417 1.008 0 + 29713 WT3 2145 TIP3 H2 HT 0.417 1.008 0 + 29714 WT3 2151 TIP3 OH2 OT -0.834 15.9994 0 + 29715 WT3 2151 TIP3 H1 HT 0.417 1.008 0 + 29716 WT3 2151 TIP3 H2 HT 0.417 1.008 0 + 29717 WT3 2165 TIP3 OH2 OT -0.834 15.9994 0 + 29718 WT3 2165 TIP3 H1 HT 0.417 1.008 0 + 29719 WT3 2165 TIP3 H2 HT 0.417 1.008 0 + 29720 WT3 2167 TIP3 OH2 OT -0.834 15.9994 0 + 29721 WT3 2167 TIP3 H1 HT 0.417 1.008 0 + 29722 WT3 2167 TIP3 H2 HT 0.417 1.008 0 + 29723 WT3 2172 TIP3 OH2 OT -0.834 15.9994 0 + 29724 WT3 2172 TIP3 H1 HT 0.417 1.008 0 + 29725 WT3 2172 TIP3 H2 HT 0.417 1.008 0 + 29726 WT3 2180 TIP3 OH2 OT -0.834 15.9994 0 + 29727 WT3 2180 TIP3 H1 HT 0.417 1.008 0 + 29728 WT3 2180 TIP3 H2 HT 0.417 1.008 0 + 29729 WT3 2185 TIP3 OH2 OT -0.834 15.9994 0 + 29730 WT3 2185 TIP3 H1 HT 0.417 1.008 0 + 29731 WT3 2185 TIP3 H2 HT 0.417 1.008 0 + 29732 WT3 2186 TIP3 OH2 OT -0.834 15.9994 0 + 29733 WT3 2186 TIP3 H1 HT 0.417 1.008 0 + 29734 WT3 2186 TIP3 H2 HT 0.417 1.008 0 + 29735 WT3 2187 TIP3 OH2 OT -0.834 15.9994 0 + 29736 WT3 2187 TIP3 H1 HT 0.417 1.008 0 + 29737 WT3 2187 TIP3 H2 HT 0.417 1.008 0 + 29738 WT3 2198 TIP3 OH2 OT -0.834 15.9994 0 + 29739 WT3 2198 TIP3 H1 HT 0.417 1.008 0 + 29740 WT3 2198 TIP3 H2 HT 0.417 1.008 0 + 29741 WT3 2211 TIP3 OH2 OT -0.834 15.9994 0 + 29742 WT3 2211 TIP3 H1 HT 0.417 1.008 0 + 29743 WT3 2211 TIP3 H2 HT 0.417 1.008 0 + 29744 WT3 2227 TIP3 OH2 OT -0.834 15.9994 0 + 29745 WT3 2227 TIP3 H1 HT 0.417 1.008 0 + 29746 WT3 2227 TIP3 H2 HT 0.417 1.008 0 + 29747 WT3 2231 TIP3 OH2 OT -0.834 15.9994 0 + 29748 WT3 2231 TIP3 H1 HT 0.417 1.008 0 + 29749 WT3 2231 TIP3 H2 HT 0.417 1.008 0 + 29750 WT3 2237 TIP3 OH2 OT -0.834 15.9994 0 + 29751 WT3 2237 TIP3 H1 HT 0.417 1.008 0 + 29752 WT3 2237 TIP3 H2 HT 0.417 1.008 0 + 29753 WT3 2240 TIP3 OH2 OT -0.834 15.9994 0 + 29754 WT3 2240 TIP3 H1 HT 0.417 1.008 0 + 29755 WT3 2240 TIP3 H2 HT 0.417 1.008 0 + 29756 WT3 2244 TIP3 OH2 OT -0.834 15.9994 0 + 29757 WT3 2244 TIP3 H1 HT 0.417 1.008 0 + 29758 WT3 2244 TIP3 H2 HT 0.417 1.008 0 + 29759 WT3 2246 TIP3 OH2 OT -0.834 15.9994 0 + 29760 WT3 2246 TIP3 H1 HT 0.417 1.008 0 + 29761 WT3 2246 TIP3 H2 HT 0.417 1.008 0 + 29762 WT3 2248 TIP3 OH2 OT -0.834 15.9994 0 + 29763 WT3 2248 TIP3 H1 HT 0.417 1.008 0 + 29764 WT3 2248 TIP3 H2 HT 0.417 1.008 0 + 29765 WT3 2250 TIP3 OH2 OT -0.834 15.9994 0 + 29766 WT3 2250 TIP3 H1 HT 0.417 1.008 0 + 29767 WT3 2250 TIP3 H2 HT 0.417 1.008 0 + 29768 WT3 2257 TIP3 OH2 OT -0.834 15.9994 0 + 29769 WT3 2257 TIP3 H1 HT 0.417 1.008 0 + 29770 WT3 2257 TIP3 H2 HT 0.417 1.008 0 + 29771 WT3 2258 TIP3 OH2 OT -0.834 15.9994 0 + 29772 WT3 2258 TIP3 H1 HT 0.417 1.008 0 + 29773 WT3 2258 TIP3 H2 HT 0.417 1.008 0 + 29774 WT3 2263 TIP3 OH2 OT -0.834 15.9994 0 + 29775 WT3 2263 TIP3 H1 HT 0.417 1.008 0 + 29776 WT3 2263 TIP3 H2 HT 0.417 1.008 0 + 29777 WT3 2268 TIP3 OH2 OT -0.834 15.9994 0 + 29778 WT3 2268 TIP3 H1 HT 0.417 1.008 0 + 29779 WT3 2268 TIP3 H2 HT 0.417 1.008 0 + 29780 WT3 2272 TIP3 OH2 OT -0.834 15.9994 0 + 29781 WT3 2272 TIP3 H1 HT 0.417 1.008 0 + 29782 WT3 2272 TIP3 H2 HT 0.417 1.008 0 + 29783 WT3 2278 TIP3 OH2 OT -0.834 15.9994 0 + 29784 WT3 2278 TIP3 H1 HT 0.417 1.008 0 + 29785 WT3 2278 TIP3 H2 HT 0.417 1.008 0 + 29786 WT3 2280 TIP3 OH2 OT -0.834 15.9994 0 + 29787 WT3 2280 TIP3 H1 HT 0.417 1.008 0 + 29788 WT3 2280 TIP3 H2 HT 0.417 1.008 0 + 29789 WT3 2285 TIP3 OH2 OT -0.834 15.9994 0 + 29790 WT3 2285 TIP3 H1 HT 0.417 1.008 0 + 29791 WT3 2285 TIP3 H2 HT 0.417 1.008 0 + 29792 WT3 2289 TIP3 OH2 OT -0.834 15.9994 0 + 29793 WT3 2289 TIP3 H1 HT 0.417 1.008 0 + 29794 WT3 2289 TIP3 H2 HT 0.417 1.008 0 + 29795 WT3 2292 TIP3 OH2 OT -0.834 15.9994 0 + 29796 WT3 2292 TIP3 H1 HT 0.417 1.008 0 + 29797 WT3 2292 TIP3 H2 HT 0.417 1.008 0 + 29798 WT3 2295 TIP3 OH2 OT -0.834 15.9994 0 + 29799 WT3 2295 TIP3 H1 HT 0.417 1.008 0 + 29800 WT3 2295 TIP3 H2 HT 0.417 1.008 0 + 29801 WT3 2298 TIP3 OH2 OT -0.834 15.9994 0 + 29802 WT3 2298 TIP3 H1 HT 0.417 1.008 0 + 29803 WT3 2298 TIP3 H2 HT 0.417 1.008 0 + 29804 WT3 2304 TIP3 OH2 OT -0.834 15.9994 0 + 29805 WT3 2304 TIP3 H1 HT 0.417 1.008 0 + 29806 WT3 2304 TIP3 H2 HT 0.417 1.008 0 + 29807 WT3 2305 TIP3 OH2 OT -0.834 15.9994 0 + 29808 WT3 2305 TIP3 H1 HT 0.417 1.008 0 + 29809 WT3 2305 TIP3 H2 HT 0.417 1.008 0 + 29810 WT3 2316 TIP3 OH2 OT -0.834 15.9994 0 + 29811 WT3 2316 TIP3 H1 HT 0.417 1.008 0 + 29812 WT3 2316 TIP3 H2 HT 0.417 1.008 0 + 29813 WT3 2334 TIP3 OH2 OT -0.834 15.9994 0 + 29814 WT3 2334 TIP3 H1 HT 0.417 1.008 0 + 29815 WT3 2334 TIP3 H2 HT 0.417 1.008 0 + 29816 WT3 2362 TIP3 OH2 OT -0.834 15.9994 0 + 29817 WT3 2362 TIP3 H1 HT 0.417 1.008 0 + 29818 WT3 2362 TIP3 H2 HT 0.417 1.008 0 + 29819 WT3 2561 TIP3 OH2 OT -0.834 15.9994 0 + 29820 WT3 2561 TIP3 H1 HT 0.417 1.008 0 + 29821 WT3 2561 TIP3 H2 HT 0.417 1.008 0 + 29822 WT3 2587 TIP3 OH2 OT -0.834 15.9994 0 + 29823 WT3 2587 TIP3 H1 HT 0.417 1.008 0 + 29824 WT3 2587 TIP3 H2 HT 0.417 1.008 0 + 29825 WT3 2590 TIP3 OH2 OT -0.834 15.9994 0 + 29826 WT3 2590 TIP3 H1 HT 0.417 1.008 0 + 29827 WT3 2590 TIP3 H2 HT 0.417 1.008 0 + 29828 WT3 2591 TIP3 OH2 OT -0.834 15.9994 0 + 29829 WT3 2591 TIP3 H1 HT 0.417 1.008 0 + 29830 WT3 2591 TIP3 H2 HT 0.417 1.008 0 + 29831 WT3 2606 TIP3 OH2 OT -0.834 15.9994 0 + 29832 WT3 2606 TIP3 H1 HT 0.417 1.008 0 + 29833 WT3 2606 TIP3 H2 HT 0.417 1.008 0 + 29834 WT3 2607 TIP3 OH2 OT -0.834 15.9994 0 + 29835 WT3 2607 TIP3 H1 HT 0.417 1.008 0 + 29836 WT3 2607 TIP3 H2 HT 0.417 1.008 0 + 29837 WT3 2608 TIP3 OH2 OT -0.834 15.9994 0 + 29838 WT3 2608 TIP3 H1 HT 0.417 1.008 0 + 29839 WT3 2608 TIP3 H2 HT 0.417 1.008 0 + 29840 WT3 2610 TIP3 OH2 OT -0.834 15.9994 0 + 29841 WT3 2610 TIP3 H1 HT 0.417 1.008 0 + 29842 WT3 2610 TIP3 H2 HT 0.417 1.008 0 + 29843 WT3 2617 TIP3 OH2 OT -0.834 15.9994 0 + 29844 WT3 2617 TIP3 H1 HT 0.417 1.008 0 + 29845 WT3 2617 TIP3 H2 HT 0.417 1.008 0 + 29846 WT3 2624 TIP3 OH2 OT -0.834 15.9994 0 + 29847 WT3 2624 TIP3 H1 HT 0.417 1.008 0 + 29848 WT3 2624 TIP3 H2 HT 0.417 1.008 0 + 29849 WT3 2629 TIP3 OH2 OT -0.834 15.9994 0 + 29850 WT3 2629 TIP3 H1 HT 0.417 1.008 0 + 29851 WT3 2629 TIP3 H2 HT 0.417 1.008 0 + 29852 WT3 2630 TIP3 OH2 OT -0.834 15.9994 0 + 29853 WT3 2630 TIP3 H1 HT 0.417 1.008 0 + 29854 WT3 2630 TIP3 H2 HT 0.417 1.008 0 + 29855 WT3 2634 TIP3 OH2 OT -0.834 15.9994 0 + 29856 WT3 2634 TIP3 H1 HT 0.417 1.008 0 + 29857 WT3 2634 TIP3 H2 HT 0.417 1.008 0 + 29858 WT3 2635 TIP3 OH2 OT -0.834 15.9994 0 + 29859 WT3 2635 TIP3 H1 HT 0.417 1.008 0 + 29860 WT3 2635 TIP3 H2 HT 0.417 1.008 0 + 29861 WT3 2638 TIP3 OH2 OT -0.834 15.9994 0 + 29862 WT3 2638 TIP3 H1 HT 0.417 1.008 0 + 29863 WT3 2638 TIP3 H2 HT 0.417 1.008 0 + 29864 WT3 2641 TIP3 OH2 OT -0.834 15.9994 0 + 29865 WT3 2641 TIP3 H1 HT 0.417 1.008 0 + 29866 WT3 2641 TIP3 H2 HT 0.417 1.008 0 + 29867 WT3 2650 TIP3 OH2 OT -0.834 15.9994 0 + 29868 WT3 2650 TIP3 H1 HT 0.417 1.008 0 + 29869 WT3 2650 TIP3 H2 HT 0.417 1.008 0 + 29870 WT3 2652 TIP3 OH2 OT -0.834 15.9994 0 + 29871 WT3 2652 TIP3 H1 HT 0.417 1.008 0 + 29872 WT3 2652 TIP3 H2 HT 0.417 1.008 0 + 29873 WT3 2660 TIP3 OH2 OT -0.834 15.9994 0 + 29874 WT3 2660 TIP3 H1 HT 0.417 1.008 0 + 29875 WT3 2660 TIP3 H2 HT 0.417 1.008 0 + 29876 WT3 2661 TIP3 OH2 OT -0.834 15.9994 0 + 29877 WT3 2661 TIP3 H1 HT 0.417 1.008 0 + 29878 WT3 2661 TIP3 H2 HT 0.417 1.008 0 + 29879 WT3 2662 TIP3 OH2 OT -0.834 15.9994 0 + 29880 WT3 2662 TIP3 H1 HT 0.417 1.008 0 + 29881 WT3 2662 TIP3 H2 HT 0.417 1.008 0 + 29882 WT3 2666 TIP3 OH2 OT -0.834 15.9994 0 + 29883 WT3 2666 TIP3 H1 HT 0.417 1.008 0 + 29884 WT3 2666 TIP3 H2 HT 0.417 1.008 0 + 29885 WT3 2667 TIP3 OH2 OT -0.834 15.9994 0 + 29886 WT3 2667 TIP3 H1 HT 0.417 1.008 0 + 29887 WT3 2667 TIP3 H2 HT 0.417 1.008 0 + 29888 WT3 2673 TIP3 OH2 OT -0.834 15.9994 0 + 29889 WT3 2673 TIP3 H1 HT 0.417 1.008 0 + 29890 WT3 2673 TIP3 H2 HT 0.417 1.008 0 + 29891 WT3 2674 TIP3 OH2 OT -0.834 15.9994 0 + 29892 WT3 2674 TIP3 H1 HT 0.417 1.008 0 + 29893 WT3 2674 TIP3 H2 HT 0.417 1.008 0 + 29894 WT3 2675 TIP3 OH2 OT -0.834 15.9994 0 + 29895 WT3 2675 TIP3 H1 HT 0.417 1.008 0 + 29896 WT3 2675 TIP3 H2 HT 0.417 1.008 0 + 29897 WT3 2676 TIP3 OH2 OT -0.834 15.9994 0 + 29898 WT3 2676 TIP3 H1 HT 0.417 1.008 0 + 29899 WT3 2676 TIP3 H2 HT 0.417 1.008 0 + 29900 WT3 2681 TIP3 OH2 OT -0.834 15.9994 0 + 29901 WT3 2681 TIP3 H1 HT 0.417 1.008 0 + 29902 WT3 2681 TIP3 H2 HT 0.417 1.008 0 + 29903 WT3 2683 TIP3 OH2 OT -0.834 15.9994 0 + 29904 WT3 2683 TIP3 H1 HT 0.417 1.008 0 + 29905 WT3 2683 TIP3 H2 HT 0.417 1.008 0 + 29906 WT3 2684 TIP3 OH2 OT -0.834 15.9994 0 + 29907 WT3 2684 TIP3 H1 HT 0.417 1.008 0 + 29908 WT3 2684 TIP3 H2 HT 0.417 1.008 0 + 29909 WT3 2689 TIP3 OH2 OT -0.834 15.9994 0 + 29910 WT3 2689 TIP3 H1 HT 0.417 1.008 0 + 29911 WT3 2689 TIP3 H2 HT 0.417 1.008 0 + 29912 WT3 2690 TIP3 OH2 OT -0.834 15.9994 0 + 29913 WT3 2690 TIP3 H1 HT 0.417 1.008 0 + 29914 WT3 2690 TIP3 H2 HT 0.417 1.008 0 + 29915 WT3 2691 TIP3 OH2 OT -0.834 15.9994 0 + 29916 WT3 2691 TIP3 H1 HT 0.417 1.008 0 + 29917 WT3 2691 TIP3 H2 HT 0.417 1.008 0 + 29918 WT3 2693 TIP3 OH2 OT -0.834 15.9994 0 + 29919 WT3 2693 TIP3 H1 HT 0.417 1.008 0 + 29920 WT3 2693 TIP3 H2 HT 0.417 1.008 0 + 29921 WT3 2694 TIP3 OH2 OT -0.834 15.9994 0 + 29922 WT3 2694 TIP3 H1 HT 0.417 1.008 0 + 29923 WT3 2694 TIP3 H2 HT 0.417 1.008 0 + 29924 WT3 2696 TIP3 OH2 OT -0.834 15.9994 0 + 29925 WT3 2696 TIP3 H1 HT 0.417 1.008 0 + 29926 WT3 2696 TIP3 H2 HT 0.417 1.008 0 + 29927 WT3 2702 TIP3 OH2 OT -0.834 15.9994 0 + 29928 WT3 2702 TIP3 H1 HT 0.417 1.008 0 + 29929 WT3 2702 TIP3 H2 HT 0.417 1.008 0 + 29930 WT3 2705 TIP3 OH2 OT -0.834 15.9994 0 + 29931 WT3 2705 TIP3 H1 HT 0.417 1.008 0 + 29932 WT3 2705 TIP3 H2 HT 0.417 1.008 0 + 29933 WT3 2708 TIP3 OH2 OT -0.834 15.9994 0 + 29934 WT3 2708 TIP3 H1 HT 0.417 1.008 0 + 29935 WT3 2708 TIP3 H2 HT 0.417 1.008 0 + 29936 WT3 2711 TIP3 OH2 OT -0.834 15.9994 0 + 29937 WT3 2711 TIP3 H1 HT 0.417 1.008 0 + 29938 WT3 2711 TIP3 H2 HT 0.417 1.008 0 + 29939 WT3 2722 TIP3 OH2 OT -0.834 15.9994 0 + 29940 WT3 2722 TIP3 H1 HT 0.417 1.008 0 + 29941 WT3 2722 TIP3 H2 HT 0.417 1.008 0 + 29942 WT3 2729 TIP3 OH2 OT -0.834 15.9994 0 + 29943 WT3 2729 TIP3 H1 HT 0.417 1.008 0 + 29944 WT3 2729 TIP3 H2 HT 0.417 1.008 0 + 29945 WT3 2748 TIP3 OH2 OT -0.834 15.9994 0 + 29946 WT3 2748 TIP3 H1 HT 0.417 1.008 0 + 29947 WT3 2748 TIP3 H2 HT 0.417 1.008 0 + 29948 WT3 2751 TIP3 OH2 OT -0.834 15.9994 0 + 29949 WT3 2751 TIP3 H1 HT 0.417 1.008 0 + 29950 WT3 2751 TIP3 H2 HT 0.417 1.008 0 + 29951 WT3 2764 TIP3 OH2 OT -0.834 15.9994 0 + 29952 WT3 2764 TIP3 H1 HT 0.417 1.008 0 + 29953 WT3 2764 TIP3 H2 HT 0.417 1.008 0 + 29954 WT3 2766 TIP3 OH2 OT -0.834 15.9994 0 + 29955 WT3 2766 TIP3 H1 HT 0.417 1.008 0 + 29956 WT3 2766 TIP3 H2 HT 0.417 1.008 0 + 29957 WT3 2786 TIP3 OH2 OT -0.834 15.9994 0 + 29958 WT3 2786 TIP3 H1 HT 0.417 1.008 0 + 29959 WT3 2786 TIP3 H2 HT 0.417 1.008 0 + 29960 WT3 2985 TIP3 OH2 OT -0.834 15.9994 0 + 29961 WT3 2985 TIP3 H1 HT 0.417 1.008 0 + 29962 WT3 2985 TIP3 H2 HT 0.417 1.008 0 + 29963 WT3 3005 TIP3 OH2 OT -0.834 15.9994 0 + 29964 WT3 3005 TIP3 H1 HT 0.417 1.008 0 + 29965 WT3 3005 TIP3 H2 HT 0.417 1.008 0 + 29966 WT3 3010 TIP3 OH2 OT -0.834 15.9994 0 + 29967 WT3 3010 TIP3 H1 HT 0.417 1.008 0 + 29968 WT3 3010 TIP3 H2 HT 0.417 1.008 0 + 29969 WT3 3012 TIP3 OH2 OT -0.834 15.9994 0 + 29970 WT3 3012 TIP3 H1 HT 0.417 1.008 0 + 29971 WT3 3012 TIP3 H2 HT 0.417 1.008 0 + 29972 WT3 3016 TIP3 OH2 OT -0.834 15.9994 0 + 29973 WT3 3016 TIP3 H1 HT 0.417 1.008 0 + 29974 WT3 3016 TIP3 H2 HT 0.417 1.008 0 + 29975 WT3 3024 TIP3 OH2 OT -0.834 15.9994 0 + 29976 WT3 3024 TIP3 H1 HT 0.417 1.008 0 + 29977 WT3 3024 TIP3 H2 HT 0.417 1.008 0 + 29978 WT3 3027 TIP3 OH2 OT -0.834 15.9994 0 + 29979 WT3 3027 TIP3 H1 HT 0.417 1.008 0 + 29980 WT3 3027 TIP3 H2 HT 0.417 1.008 0 + 29981 WT3 3033 TIP3 OH2 OT -0.834 15.9994 0 + 29982 WT3 3033 TIP3 H1 HT 0.417 1.008 0 + 29983 WT3 3033 TIP3 H2 HT 0.417 1.008 0 + 29984 WT3 3036 TIP3 OH2 OT -0.834 15.9994 0 + 29985 WT3 3036 TIP3 H1 HT 0.417 1.008 0 + 29986 WT3 3036 TIP3 H2 HT 0.417 1.008 0 + 29987 WT3 3049 TIP3 OH2 OT -0.834 15.9994 0 + 29988 WT3 3049 TIP3 H1 HT 0.417 1.008 0 + 29989 WT3 3049 TIP3 H2 HT 0.417 1.008 0 + 29990 WT3 3050 TIP3 OH2 OT -0.834 15.9994 0 + 29991 WT3 3050 TIP3 H1 HT 0.417 1.008 0 + 29992 WT3 3050 TIP3 H2 HT 0.417 1.008 0 + 29993 WT3 3053 TIP3 OH2 OT -0.834 15.9994 0 + 29994 WT3 3053 TIP3 H1 HT 0.417 1.008 0 + 29995 WT3 3053 TIP3 H2 HT 0.417 1.008 0 + 29996 WT3 3057 TIP3 OH2 OT -0.834 15.9994 0 + 29997 WT3 3057 TIP3 H1 HT 0.417 1.008 0 + 29998 WT3 3057 TIP3 H2 HT 0.417 1.008 0 + 29999 WT3 3058 TIP3 OH2 OT -0.834 15.9994 0 + 30000 WT3 3058 TIP3 H1 HT 0.417 1.008 0 + 30001 WT3 3058 TIP3 H2 HT 0.417 1.008 0 + 30002 WT3 3066 TIP3 OH2 OT -0.834 15.9994 0 + 30003 WT3 3066 TIP3 H1 HT 0.417 1.008 0 + 30004 WT3 3066 TIP3 H2 HT 0.417 1.008 0 + 30005 WT3 3072 TIP3 OH2 OT -0.834 15.9994 0 + 30006 WT3 3072 TIP3 H1 HT 0.417 1.008 0 + 30007 WT3 3072 TIP3 H2 HT 0.417 1.008 0 + 30008 WT3 3073 TIP3 OH2 OT -0.834 15.9994 0 + 30009 WT3 3073 TIP3 H1 HT 0.417 1.008 0 + 30010 WT3 3073 TIP3 H2 HT 0.417 1.008 0 + 30011 WT3 3075 TIP3 OH2 OT -0.834 15.9994 0 + 30012 WT3 3075 TIP3 H1 HT 0.417 1.008 0 + 30013 WT3 3075 TIP3 H2 HT 0.417 1.008 0 + 30014 WT3 3084 TIP3 OH2 OT -0.834 15.9994 0 + 30015 WT3 3084 TIP3 H1 HT 0.417 1.008 0 + 30016 WT3 3084 TIP3 H2 HT 0.417 1.008 0 + 30017 WT3 3085 TIP3 OH2 OT -0.834 15.9994 0 + 30018 WT3 3085 TIP3 H1 HT 0.417 1.008 0 + 30019 WT3 3085 TIP3 H2 HT 0.417 1.008 0 + 30020 WT3 3086 TIP3 OH2 OT -0.834 15.9994 0 + 30021 WT3 3086 TIP3 H1 HT 0.417 1.008 0 + 30022 WT3 3086 TIP3 H2 HT 0.417 1.008 0 + 30023 WT3 3090 TIP3 OH2 OT -0.834 15.9994 0 + 30024 WT3 3090 TIP3 H1 HT 0.417 1.008 0 + 30025 WT3 3090 TIP3 H2 HT 0.417 1.008 0 + 30026 WT3 3096 TIP3 OH2 OT -0.834 15.9994 0 + 30027 WT3 3096 TIP3 H1 HT 0.417 1.008 0 + 30028 WT3 3096 TIP3 H2 HT 0.417 1.008 0 + 30029 WT3 3097 TIP3 OH2 OT -0.834 15.9994 0 + 30030 WT3 3097 TIP3 H1 HT 0.417 1.008 0 + 30031 WT3 3097 TIP3 H2 HT 0.417 1.008 0 + 30032 WT3 3099 TIP3 OH2 OT -0.834 15.9994 0 + 30033 WT3 3099 TIP3 H1 HT 0.417 1.008 0 + 30034 WT3 3099 TIP3 H2 HT 0.417 1.008 0 + 30035 WT3 3101 TIP3 OH2 OT -0.834 15.9994 0 + 30036 WT3 3101 TIP3 H1 HT 0.417 1.008 0 + 30037 WT3 3101 TIP3 H2 HT 0.417 1.008 0 + 30038 WT3 3103 TIP3 OH2 OT -0.834 15.9994 0 + 30039 WT3 3103 TIP3 H1 HT 0.417 1.008 0 + 30040 WT3 3103 TIP3 H2 HT 0.417 1.008 0 + 30041 WT3 3106 TIP3 OH2 OT -0.834 15.9994 0 + 30042 WT3 3106 TIP3 H1 HT 0.417 1.008 0 + 30043 WT3 3106 TIP3 H2 HT 0.417 1.008 0 + 30044 WT3 3108 TIP3 OH2 OT -0.834 15.9994 0 + 30045 WT3 3108 TIP3 H1 HT 0.417 1.008 0 + 30046 WT3 3108 TIP3 H2 HT 0.417 1.008 0 + 30047 WT3 3117 TIP3 OH2 OT -0.834 15.9994 0 + 30048 WT3 3117 TIP3 H1 HT 0.417 1.008 0 + 30049 WT3 3117 TIP3 H2 HT 0.417 1.008 0 + 30050 WT3 3119 TIP3 OH2 OT -0.834 15.9994 0 + 30051 WT3 3119 TIP3 H1 HT 0.417 1.008 0 + 30052 WT3 3119 TIP3 H2 HT 0.417 1.008 0 + 30053 WT3 3121 TIP3 OH2 OT -0.834 15.9994 0 + 30054 WT3 3121 TIP3 H1 HT 0.417 1.008 0 + 30055 WT3 3121 TIP3 H2 HT 0.417 1.008 0 + 30056 WT3 3124 TIP3 OH2 OT -0.834 15.9994 0 + 30057 WT3 3124 TIP3 H1 HT 0.417 1.008 0 + 30058 WT3 3124 TIP3 H2 HT 0.417 1.008 0 + 30059 WT3 3125 TIP3 OH2 OT -0.834 15.9994 0 + 30060 WT3 3125 TIP3 H1 HT 0.417 1.008 0 + 30061 WT3 3125 TIP3 H2 HT 0.417 1.008 0 + 30062 WT3 3133 TIP3 OH2 OT -0.834 15.9994 0 + 30063 WT3 3133 TIP3 H1 HT 0.417 1.008 0 + 30064 WT3 3133 TIP3 H2 HT 0.417 1.008 0 + 30065 WT3 3136 TIP3 OH2 OT -0.834 15.9994 0 + 30066 WT3 3136 TIP3 H1 HT 0.417 1.008 0 + 30067 WT3 3136 TIP3 H2 HT 0.417 1.008 0 + 30068 WT3 3139 TIP3 OH2 OT -0.834 15.9994 0 + 30069 WT3 3139 TIP3 H1 HT 0.417 1.008 0 + 30070 WT3 3139 TIP3 H2 HT 0.417 1.008 0 + 30071 WT3 3140 TIP3 OH2 OT -0.834 15.9994 0 + 30072 WT3 3140 TIP3 H1 HT 0.417 1.008 0 + 30073 WT3 3140 TIP3 H2 HT 0.417 1.008 0 + 30074 WT3 3141 TIP3 OH2 OT -0.834 15.9994 0 + 30075 WT3 3141 TIP3 H1 HT 0.417 1.008 0 + 30076 WT3 3141 TIP3 H2 HT 0.417 1.008 0 + 30077 WT3 3142 TIP3 OH2 OT -0.834 15.9994 0 + 30078 WT3 3142 TIP3 H1 HT 0.417 1.008 0 + 30079 WT3 3142 TIP3 H2 HT 0.417 1.008 0 + 30080 WT3 3143 TIP3 OH2 OT -0.834 15.9994 0 + 30081 WT3 3143 TIP3 H1 HT 0.417 1.008 0 + 30082 WT3 3143 TIP3 H2 HT 0.417 1.008 0 + 30083 WT3 3145 TIP3 OH2 OT -0.834 15.9994 0 + 30084 WT3 3145 TIP3 H1 HT 0.417 1.008 0 + 30085 WT3 3145 TIP3 H2 HT 0.417 1.008 0 + 30086 WT3 3147 TIP3 OH2 OT -0.834 15.9994 0 + 30087 WT3 3147 TIP3 H1 HT 0.417 1.008 0 + 30088 WT3 3147 TIP3 H2 HT 0.417 1.008 0 + 30089 WT3 3148 TIP3 OH2 OT -0.834 15.9994 0 + 30090 WT3 3148 TIP3 H1 HT 0.417 1.008 0 + 30091 WT3 3148 TIP3 H2 HT 0.417 1.008 0 + 30092 WT3 3149 TIP3 OH2 OT -0.834 15.9994 0 + 30093 WT3 3149 TIP3 H1 HT 0.417 1.008 0 + 30094 WT3 3149 TIP3 H2 HT 0.417 1.008 0 + 30095 WT3 3152 TIP3 OH2 OT -0.834 15.9994 0 + 30096 WT3 3152 TIP3 H1 HT 0.417 1.008 0 + 30097 WT3 3152 TIP3 H2 HT 0.417 1.008 0 + 30098 WT3 3162 TIP3 OH2 OT -0.834 15.9994 0 + 30099 WT3 3162 TIP3 H1 HT 0.417 1.008 0 + 30100 WT3 3162 TIP3 H2 HT 0.417 1.008 0 + 30101 WT3 3163 TIP3 OH2 OT -0.834 15.9994 0 + 30102 WT3 3163 TIP3 H1 HT 0.417 1.008 0 + 30103 WT3 3163 TIP3 H2 HT 0.417 1.008 0 + 30104 WT3 3171 TIP3 OH2 OT -0.834 15.9994 0 + 30105 WT3 3171 TIP3 H1 HT 0.417 1.008 0 + 30106 WT3 3171 TIP3 H2 HT 0.417 1.008 0 + 30107 WT3 3173 TIP3 OH2 OT -0.834 15.9994 0 + 30108 WT3 3173 TIP3 H1 HT 0.417 1.008 0 + 30109 WT3 3173 TIP3 H2 HT 0.417 1.008 0 + 30110 WT3 3177 TIP3 OH2 OT -0.834 15.9994 0 + 30111 WT3 3177 TIP3 H1 HT 0.417 1.008 0 + 30112 WT3 3177 TIP3 H2 HT 0.417 1.008 0 + 30113 WT3 3186 TIP3 OH2 OT -0.834 15.9994 0 + 30114 WT3 3186 TIP3 H1 HT 0.417 1.008 0 + 30115 WT3 3186 TIP3 H2 HT 0.417 1.008 0 + 30116 WT3 3209 TIP3 OH2 OT -0.834 15.9994 0 + 30117 WT3 3209 TIP3 H1 HT 0.417 1.008 0 + 30118 WT3 3209 TIP3 H2 HT 0.417 1.008 0 + 30119 WT3 3426 TIP3 OH2 OT -0.834 15.9994 0 + 30120 WT3 3426 TIP3 H1 HT 0.417 1.008 0 + 30121 WT3 3426 TIP3 H2 HT 0.417 1.008 0 + 30122 WT3 3434 TIP3 OH2 OT -0.834 15.9994 0 + 30123 WT3 3434 TIP3 H1 HT 0.417 1.008 0 + 30124 WT3 3434 TIP3 H2 HT 0.417 1.008 0 + 30125 WT3 3440 TIP3 OH2 OT -0.834 15.9994 0 + 30126 WT3 3440 TIP3 H1 HT 0.417 1.008 0 + 30127 WT3 3440 TIP3 H2 HT 0.417 1.008 0 + 30128 WT3 3447 TIP3 OH2 OT -0.834 15.9994 0 + 30129 WT3 3447 TIP3 H1 HT 0.417 1.008 0 + 30130 WT3 3447 TIP3 H2 HT 0.417 1.008 0 + 30131 WT3 3474 TIP3 OH2 OT -0.834 15.9994 0 + 30132 WT3 3474 TIP3 H1 HT 0.417 1.008 0 + 30133 WT3 3474 TIP3 H2 HT 0.417 1.008 0 + 30134 WT3 3476 TIP3 OH2 OT -0.834 15.9994 0 + 30135 WT3 3476 TIP3 H1 HT 0.417 1.008 0 + 30136 WT3 3476 TIP3 H2 HT 0.417 1.008 0 + 30137 WT3 3480 TIP3 OH2 OT -0.834 15.9994 0 + 30138 WT3 3480 TIP3 H1 HT 0.417 1.008 0 + 30139 WT3 3480 TIP3 H2 HT 0.417 1.008 0 + 30140 WT3 3484 TIP3 OH2 OT -0.834 15.9994 0 + 30141 WT3 3484 TIP3 H1 HT 0.417 1.008 0 + 30142 WT3 3484 TIP3 H2 HT 0.417 1.008 0 + 30143 WT3 3496 TIP3 OH2 OT -0.834 15.9994 0 + 30144 WT3 3496 TIP3 H1 HT 0.417 1.008 0 + 30145 WT3 3496 TIP3 H2 HT 0.417 1.008 0 + 30146 WT3 3497 TIP3 OH2 OT -0.834 15.9994 0 + 30147 WT3 3497 TIP3 H1 HT 0.417 1.008 0 + 30148 WT3 3497 TIP3 H2 HT 0.417 1.008 0 + 30149 WT3 3504 TIP3 OH2 OT -0.834 15.9994 0 + 30150 WT3 3504 TIP3 H1 HT 0.417 1.008 0 + 30151 WT3 3504 TIP3 H2 HT 0.417 1.008 0 + 30152 WT3 3507 TIP3 OH2 OT -0.834 15.9994 0 + 30153 WT3 3507 TIP3 H1 HT 0.417 1.008 0 + 30154 WT3 3507 TIP3 H2 HT 0.417 1.008 0 + 30155 WT3 3514 TIP3 OH2 OT -0.834 15.9994 0 + 30156 WT3 3514 TIP3 H1 HT 0.417 1.008 0 + 30157 WT3 3514 TIP3 H2 HT 0.417 1.008 0 + 30158 WT3 3517 TIP3 OH2 OT -0.834 15.9994 0 + 30159 WT3 3517 TIP3 H1 HT 0.417 1.008 0 + 30160 WT3 3517 TIP3 H2 HT 0.417 1.008 0 + 30161 WT3 3521 TIP3 OH2 OT -0.834 15.9994 0 + 30162 WT3 3521 TIP3 H1 HT 0.417 1.008 0 + 30163 WT3 3521 TIP3 H2 HT 0.417 1.008 0 + 30164 WT3 3529 TIP3 OH2 OT -0.834 15.9994 0 + 30165 WT3 3529 TIP3 H1 HT 0.417 1.008 0 + 30166 WT3 3529 TIP3 H2 HT 0.417 1.008 0 + 30167 WT3 3533 TIP3 OH2 OT -0.834 15.9994 0 + 30168 WT3 3533 TIP3 H1 HT 0.417 1.008 0 + 30169 WT3 3533 TIP3 H2 HT 0.417 1.008 0 + 30170 WT3 3543 TIP3 OH2 OT -0.834 15.9994 0 + 30171 WT3 3543 TIP3 H1 HT 0.417 1.008 0 + 30172 WT3 3543 TIP3 H2 HT 0.417 1.008 0 + 30173 WT3 3544 TIP3 OH2 OT -0.834 15.9994 0 + 30174 WT3 3544 TIP3 H1 HT 0.417 1.008 0 + 30175 WT3 3544 TIP3 H2 HT 0.417 1.008 0 + 30176 WT3 3546 TIP3 OH2 OT -0.834 15.9994 0 + 30177 WT3 3546 TIP3 H1 HT 0.417 1.008 0 + 30178 WT3 3546 TIP3 H2 HT 0.417 1.008 0 + 30179 WT3 3555 TIP3 OH2 OT -0.834 15.9994 0 + 30180 WT3 3555 TIP3 H1 HT 0.417 1.008 0 + 30181 WT3 3555 TIP3 H2 HT 0.417 1.008 0 + 30182 WT3 3561 TIP3 OH2 OT -0.834 15.9994 0 + 30183 WT3 3561 TIP3 H1 HT 0.417 1.008 0 + 30184 WT3 3561 TIP3 H2 HT 0.417 1.008 0 + 30185 WT3 3562 TIP3 OH2 OT -0.834 15.9994 0 + 30186 WT3 3562 TIP3 H1 HT 0.417 1.008 0 + 30187 WT3 3562 TIP3 H2 HT 0.417 1.008 0 + 30188 WT3 3564 TIP3 OH2 OT -0.834 15.9994 0 + 30189 WT3 3564 TIP3 H1 HT 0.417 1.008 0 + 30190 WT3 3564 TIP3 H2 HT 0.417 1.008 0 + 30191 WT3 3569 TIP3 OH2 OT -0.834 15.9994 0 + 30192 WT3 3569 TIP3 H1 HT 0.417 1.008 0 + 30193 WT3 3569 TIP3 H2 HT 0.417 1.008 0 + 30194 WT3 3579 TIP3 OH2 OT -0.834 15.9994 0 + 30195 WT3 3579 TIP3 H1 HT 0.417 1.008 0 + 30196 WT3 3579 TIP3 H2 HT 0.417 1.008 0 + 30197 WT3 3587 TIP3 OH2 OT -0.834 15.9994 0 + 30198 WT3 3587 TIP3 H1 HT 0.417 1.008 0 + 30199 WT3 3587 TIP3 H2 HT 0.417 1.008 0 + 30200 WT3 3611 TIP3 OH2 OT -0.834 15.9994 0 + 30201 WT3 3611 TIP3 H1 HT 0.417 1.008 0 + 30202 WT3 3611 TIP3 H2 HT 0.417 1.008 0 + 30203 WT3 3612 TIP3 OH2 OT -0.834 15.9994 0 + 30204 WT3 3612 TIP3 H1 HT 0.417 1.008 0 + 30205 WT3 3612 TIP3 H2 HT 0.417 1.008 0 + 30206 WT3 3619 TIP3 OH2 OT -0.834 15.9994 0 + 30207 WT3 3619 TIP3 H1 HT 0.417 1.008 0 + 30208 WT3 3619 TIP3 H2 HT 0.417 1.008 0 + 30209 WT3 3622 TIP3 OH2 OT -0.834 15.9994 0 + 30210 WT3 3622 TIP3 H1 HT 0.417 1.008 0 + 30211 WT3 3622 TIP3 H2 HT 0.417 1.008 0 + 30212 WT3 3623 TIP3 OH2 OT -0.834 15.9994 0 + 30213 WT3 3623 TIP3 H1 HT 0.417 1.008 0 + 30214 WT3 3623 TIP3 H2 HT 0.417 1.008 0 + 30215 WT3 3696 TIP3 OH2 OT -0.834 15.9994 0 + 30216 WT3 3696 TIP3 H1 HT 0.417 1.008 0 + 30217 WT3 3696 TIP3 H2 HT 0.417 1.008 0 + 30218 WT3 3906 TIP3 OH2 OT -0.834 15.9994 0 + 30219 WT3 3906 TIP3 H1 HT 0.417 1.008 0 + 30220 WT3 3906 TIP3 H2 HT 0.417 1.008 0 + 30221 WT3 3919 TIP3 OH2 OT -0.834 15.9994 0 + 30222 WT3 3919 TIP3 H1 HT 0.417 1.008 0 + 30223 WT3 3919 TIP3 H2 HT 0.417 1.008 0 + 30224 WT3 3925 TIP3 OH2 OT -0.834 15.9994 0 + 30225 WT3 3925 TIP3 H1 HT 0.417 1.008 0 + 30226 WT3 3925 TIP3 H2 HT 0.417 1.008 0 + 30227 WT3 3933 TIP3 OH2 OT -0.834 15.9994 0 + 30228 WT3 3933 TIP3 H1 HT 0.417 1.008 0 + 30229 WT3 3933 TIP3 H2 HT 0.417 1.008 0 + 30230 WT3 3943 TIP3 OH2 OT -0.834 15.9994 0 + 30231 WT3 3943 TIP3 H1 HT 0.417 1.008 0 + 30232 WT3 3943 TIP3 H2 HT 0.417 1.008 0 + 30233 WT3 3950 TIP3 OH2 OT -0.834 15.9994 0 + 30234 WT3 3950 TIP3 H1 HT 0.417 1.008 0 + 30235 WT3 3950 TIP3 H2 HT 0.417 1.008 0 + 30236 WT3 3951 TIP3 OH2 OT -0.834 15.9994 0 + 30237 WT3 3951 TIP3 H1 HT 0.417 1.008 0 + 30238 WT3 3951 TIP3 H2 HT 0.417 1.008 0 + 30239 WT3 3953 TIP3 OH2 OT -0.834 15.9994 0 + 30240 WT3 3953 TIP3 H1 HT 0.417 1.008 0 + 30241 WT3 3953 TIP3 H2 HT 0.417 1.008 0 + 30242 WT3 3964 TIP3 OH2 OT -0.834 15.9994 0 + 30243 WT3 3964 TIP3 H1 HT 0.417 1.008 0 + 30244 WT3 3964 TIP3 H2 HT 0.417 1.008 0 + 30245 WT3 3967 TIP3 OH2 OT -0.834 15.9994 0 + 30246 WT3 3967 TIP3 H1 HT 0.417 1.008 0 + 30247 WT3 3967 TIP3 H2 HT 0.417 1.008 0 + 30248 WT3 3968 TIP3 OH2 OT -0.834 15.9994 0 + 30249 WT3 3968 TIP3 H1 HT 0.417 1.008 0 + 30250 WT3 3968 TIP3 H2 HT 0.417 1.008 0 + 30251 WT3 3974 TIP3 OH2 OT -0.834 15.9994 0 + 30252 WT3 3974 TIP3 H1 HT 0.417 1.008 0 + 30253 WT3 3974 TIP3 H2 HT 0.417 1.008 0 + 30254 WT3 3982 TIP3 OH2 OT -0.834 15.9994 0 + 30255 WT3 3982 TIP3 H1 HT 0.417 1.008 0 + 30256 WT3 3982 TIP3 H2 HT 0.417 1.008 0 + 30257 WT3 3983 TIP3 OH2 OT -0.834 15.9994 0 + 30258 WT3 3983 TIP3 H1 HT 0.417 1.008 0 + 30259 WT3 3983 TIP3 H2 HT 0.417 1.008 0 + 30260 WT3 3985 TIP3 OH2 OT -0.834 15.9994 0 + 30261 WT3 3985 TIP3 H1 HT 0.417 1.008 0 + 30262 WT3 3985 TIP3 H2 HT 0.417 1.008 0 + 30263 WT3 3986 TIP3 OH2 OT -0.834 15.9994 0 + 30264 WT3 3986 TIP3 H1 HT 0.417 1.008 0 + 30265 WT3 3986 TIP3 H2 HT 0.417 1.008 0 + 30266 WT3 3989 TIP3 OH2 OT -0.834 15.9994 0 + 30267 WT3 3989 TIP3 H1 HT 0.417 1.008 0 + 30268 WT3 3989 TIP3 H2 HT 0.417 1.008 0 + 30269 WT3 3990 TIP3 OH2 OT -0.834 15.9994 0 + 30270 WT3 3990 TIP3 H1 HT 0.417 1.008 0 + 30271 WT3 3990 TIP3 H2 HT 0.417 1.008 0 + 30272 WT3 3991 TIP3 OH2 OT -0.834 15.9994 0 + 30273 WT3 3991 TIP3 H1 HT 0.417 1.008 0 + 30274 WT3 3991 TIP3 H2 HT 0.417 1.008 0 + 30275 WT3 3997 TIP3 OH2 OT -0.834 15.9994 0 + 30276 WT3 3997 TIP3 H1 HT 0.417 1.008 0 + 30277 WT3 3997 TIP3 H2 HT 0.417 1.008 0 + 30278 WT3 3999 TIP3 OH2 OT -0.834 15.9994 0 + 30279 WT3 3999 TIP3 H1 HT 0.417 1.008 0 + 30280 WT3 3999 TIP3 H2 HT 0.417 1.008 0 + 30281 WT3 4001 TIP3 OH2 OT -0.834 15.9994 0 + 30282 WT3 4001 TIP3 H1 HT 0.417 1.008 0 + 30283 WT3 4001 TIP3 H2 HT 0.417 1.008 0 + 30284 WT3 4003 TIP3 OH2 OT -0.834 15.9994 0 + 30285 WT3 4003 TIP3 H1 HT 0.417 1.008 0 + 30286 WT3 4003 TIP3 H2 HT 0.417 1.008 0 + 30287 WT3 4004 TIP3 OH2 OT -0.834 15.9994 0 + 30288 WT3 4004 TIP3 H1 HT 0.417 1.008 0 + 30289 WT3 4004 TIP3 H2 HT 0.417 1.008 0 + 30290 WT3 4005 TIP3 OH2 OT -0.834 15.9994 0 + 30291 WT3 4005 TIP3 H1 HT 0.417 1.008 0 + 30292 WT3 4005 TIP3 H2 HT 0.417 1.008 0 + 30293 WT3 4006 TIP3 OH2 OT -0.834 15.9994 0 + 30294 WT3 4006 TIP3 H1 HT 0.417 1.008 0 + 30295 WT3 4006 TIP3 H2 HT 0.417 1.008 0 + 30296 WT3 4013 TIP3 OH2 OT -0.834 15.9994 0 + 30297 WT3 4013 TIP3 H1 HT 0.417 1.008 0 + 30298 WT3 4013 TIP3 H2 HT 0.417 1.008 0 + 30299 WT3 4014 TIP3 OH2 OT -0.834 15.9994 0 + 30300 WT3 4014 TIP3 H1 HT 0.417 1.008 0 + 30301 WT3 4014 TIP3 H2 HT 0.417 1.008 0 + 30302 WT3 4015 TIP3 OH2 OT -0.834 15.9994 0 + 30303 WT3 4015 TIP3 H1 HT 0.417 1.008 0 + 30304 WT3 4015 TIP3 H2 HT 0.417 1.008 0 + 30305 WT3 4017 TIP3 OH2 OT -0.834 15.9994 0 + 30306 WT3 4017 TIP3 H1 HT 0.417 1.008 0 + 30307 WT3 4017 TIP3 H2 HT 0.417 1.008 0 + 30308 WT3 4021 TIP3 OH2 OT -0.834 15.9994 0 + 30309 WT3 4021 TIP3 H1 HT 0.417 1.008 0 + 30310 WT3 4021 TIP3 H2 HT 0.417 1.008 0 + 30311 WT3 4023 TIP3 OH2 OT -0.834 15.9994 0 + 30312 WT3 4023 TIP3 H1 HT 0.417 1.008 0 + 30313 WT3 4023 TIP3 H2 HT 0.417 1.008 0 + 30314 WT3 4031 TIP3 OH2 OT -0.834 15.9994 0 + 30315 WT3 4031 TIP3 H1 HT 0.417 1.008 0 + 30316 WT3 4031 TIP3 H2 HT 0.417 1.008 0 + 30317 WT3 4035 TIP3 OH2 OT -0.834 15.9994 0 + 30318 WT3 4035 TIP3 H1 HT 0.417 1.008 0 + 30319 WT3 4035 TIP3 H2 HT 0.417 1.008 0 + 30320 WT3 4036 TIP3 OH2 OT -0.834 15.9994 0 + 30321 WT3 4036 TIP3 H1 HT 0.417 1.008 0 + 30322 WT3 4036 TIP3 H2 HT 0.417 1.008 0 + 30323 WT3 4040 TIP3 OH2 OT -0.834 15.9994 0 + 30324 WT3 4040 TIP3 H1 HT 0.417 1.008 0 + 30325 WT3 4040 TIP3 H2 HT 0.417 1.008 0 + 30326 WT3 4041 TIP3 OH2 OT -0.834 15.9994 0 + 30327 WT3 4041 TIP3 H1 HT 0.417 1.008 0 + 30328 WT3 4041 TIP3 H2 HT 0.417 1.008 0 + 30329 WT3 4042 TIP3 OH2 OT -0.834 15.9994 0 + 30330 WT3 4042 TIP3 H1 HT 0.417 1.008 0 + 30331 WT3 4042 TIP3 H2 HT 0.417 1.008 0 + 30332 WT3 4052 TIP3 OH2 OT -0.834 15.9994 0 + 30333 WT3 4052 TIP3 H1 HT 0.417 1.008 0 + 30334 WT3 4052 TIP3 H2 HT 0.417 1.008 0 + 30335 WT3 4062 TIP3 OH2 OT -0.834 15.9994 0 + 30336 WT3 4062 TIP3 H1 HT 0.417 1.008 0 + 30337 WT3 4062 TIP3 H2 HT 0.417 1.008 0 + 30338 WT3 4090 TIP3 OH2 OT -0.834 15.9994 0 + 30339 WT3 4090 TIP3 H1 HT 0.417 1.008 0 + 30340 WT3 4090 TIP3 H2 HT 0.417 1.008 0 + 30341 WT3 4286 TIP3 OH2 OT -0.834 15.9994 0 + 30342 WT3 4286 TIP3 H1 HT 0.417 1.008 0 + 30343 WT3 4286 TIP3 H2 HT 0.417 1.008 0 + 30344 WT3 4319 TIP3 OH2 OT -0.834 15.9994 0 + 30345 WT3 4319 TIP3 H1 HT 0.417 1.008 0 + 30346 WT3 4319 TIP3 H2 HT 0.417 1.008 0 + 30347 WT3 4323 TIP3 OH2 OT -0.834 15.9994 0 + 30348 WT3 4323 TIP3 H1 HT 0.417 1.008 0 + 30349 WT3 4323 TIP3 H2 HT 0.417 1.008 0 + 30350 WT3 4356 TIP3 OH2 OT -0.834 15.9994 0 + 30351 WT3 4356 TIP3 H1 HT 0.417 1.008 0 + 30352 WT3 4356 TIP3 H2 HT 0.417 1.008 0 + 30353 WT3 4365 TIP3 OH2 OT -0.834 15.9994 0 + 30354 WT3 4365 TIP3 H1 HT 0.417 1.008 0 + 30355 WT3 4365 TIP3 H2 HT 0.417 1.008 0 + 30356 WT3 4374 TIP3 OH2 OT -0.834 15.9994 0 + 30357 WT3 4374 TIP3 H1 HT 0.417 1.008 0 + 30358 WT3 4374 TIP3 H2 HT 0.417 1.008 0 + 30359 WT3 4380 TIP3 OH2 OT -0.834 15.9994 0 + 30360 WT3 4380 TIP3 H1 HT 0.417 1.008 0 + 30361 WT3 4380 TIP3 H2 HT 0.417 1.008 0 + 30362 WT3 4382 TIP3 OH2 OT -0.834 15.9994 0 + 30363 WT3 4382 TIP3 H1 HT 0.417 1.008 0 + 30364 WT3 4382 TIP3 H2 HT 0.417 1.008 0 + 30365 WT3 4386 TIP3 OH2 OT -0.834 15.9994 0 + 30366 WT3 4386 TIP3 H1 HT 0.417 1.008 0 + 30367 WT3 4386 TIP3 H2 HT 0.417 1.008 0 + 30368 WT3 4390 TIP3 OH2 OT -0.834 15.9994 0 + 30369 WT3 4390 TIP3 H1 HT 0.417 1.008 0 + 30370 WT3 4390 TIP3 H2 HT 0.417 1.008 0 + 30371 WT3 4404 TIP3 OH2 OT -0.834 15.9994 0 + 30372 WT3 4404 TIP3 H1 HT 0.417 1.008 0 + 30373 WT3 4404 TIP3 H2 HT 0.417 1.008 0 + 30374 WT3 4407 TIP3 OH2 OT -0.834 15.9994 0 + 30375 WT3 4407 TIP3 H1 HT 0.417 1.008 0 + 30376 WT3 4407 TIP3 H2 HT 0.417 1.008 0 + 30377 WT3 4409 TIP3 OH2 OT -0.834 15.9994 0 + 30378 WT3 4409 TIP3 H1 HT 0.417 1.008 0 + 30379 WT3 4409 TIP3 H2 HT 0.417 1.008 0 + 30380 WT3 4412 TIP3 OH2 OT -0.834 15.9994 0 + 30381 WT3 4412 TIP3 H1 HT 0.417 1.008 0 + 30382 WT3 4412 TIP3 H2 HT 0.417 1.008 0 + 30383 WT3 4414 TIP3 OH2 OT -0.834 15.9994 0 + 30384 WT3 4414 TIP3 H1 HT 0.417 1.008 0 + 30385 WT3 4414 TIP3 H2 HT 0.417 1.008 0 + 30386 WT3 4419 TIP3 OH2 OT -0.834 15.9994 0 + 30387 WT3 4419 TIP3 H1 HT 0.417 1.008 0 + 30388 WT3 4419 TIP3 H2 HT 0.417 1.008 0 + 30389 WT3 4420 TIP3 OH2 OT -0.834 15.9994 0 + 30390 WT3 4420 TIP3 H1 HT 0.417 1.008 0 + 30391 WT3 4420 TIP3 H2 HT 0.417 1.008 0 + 30392 WT3 4421 TIP3 OH2 OT -0.834 15.9994 0 + 30393 WT3 4421 TIP3 H1 HT 0.417 1.008 0 + 30394 WT3 4421 TIP3 H2 HT 0.417 1.008 0 + 30395 WT3 4422 TIP3 OH2 OT -0.834 15.9994 0 + 30396 WT3 4422 TIP3 H1 HT 0.417 1.008 0 + 30397 WT3 4422 TIP3 H2 HT 0.417 1.008 0 + 30398 WT3 4433 TIP3 OH2 OT -0.834 15.9994 0 + 30399 WT3 4433 TIP3 H1 HT 0.417 1.008 0 + 30400 WT3 4433 TIP3 H2 HT 0.417 1.008 0 + 30401 WT3 4434 TIP3 OH2 OT -0.834 15.9994 0 + 30402 WT3 4434 TIP3 H1 HT 0.417 1.008 0 + 30403 WT3 4434 TIP3 H2 HT 0.417 1.008 0 + 30404 WT3 4441 TIP3 OH2 OT -0.834 15.9994 0 + 30405 WT3 4441 TIP3 H1 HT 0.417 1.008 0 + 30406 WT3 4441 TIP3 H2 HT 0.417 1.008 0 + 30407 WT3 4449 TIP3 OH2 OT -0.834 15.9994 0 + 30408 WT3 4449 TIP3 H1 HT 0.417 1.008 0 + 30409 WT3 4449 TIP3 H2 HT 0.417 1.008 0 + 30410 WT3 4455 TIP3 OH2 OT -0.834 15.9994 0 + 30411 WT3 4455 TIP3 H1 HT 0.417 1.008 0 + 30412 WT3 4455 TIP3 H2 HT 0.417 1.008 0 + 30413 WT3 4461 TIP3 OH2 OT -0.834 15.9994 0 + 30414 WT3 4461 TIP3 H1 HT 0.417 1.008 0 + 30415 WT3 4461 TIP3 H2 HT 0.417 1.008 0 + 30416 WT3 4463 TIP3 OH2 OT -0.834 15.9994 0 + 30417 WT3 4463 TIP3 H1 HT 0.417 1.008 0 + 30418 WT3 4463 TIP3 H2 HT 0.417 1.008 0 + 30419 WT3 4472 TIP3 OH2 OT -0.834 15.9994 0 + 30420 WT3 4472 TIP3 H1 HT 0.417 1.008 0 + 30421 WT3 4472 TIP3 H2 HT 0.417 1.008 0 + 30422 WT3 4477 TIP3 OH2 OT -0.834 15.9994 0 + 30423 WT3 4477 TIP3 H1 HT 0.417 1.008 0 + 30424 WT3 4477 TIP3 H2 HT 0.417 1.008 0 + 30425 WT3 4485 TIP3 OH2 OT -0.834 15.9994 0 + 30426 WT3 4485 TIP3 H1 HT 0.417 1.008 0 + 30427 WT3 4485 TIP3 H2 HT 0.417 1.008 0 + 30428 WT3 4487 TIP3 OH2 OT -0.834 15.9994 0 + 30429 WT3 4487 TIP3 H1 HT 0.417 1.008 0 + 30430 WT3 4487 TIP3 H2 HT 0.417 1.008 0 + 30431 WT3 4493 TIP3 OH2 OT -0.834 15.9994 0 + 30432 WT3 4493 TIP3 H1 HT 0.417 1.008 0 + 30433 WT3 4493 TIP3 H2 HT 0.417 1.008 0 + 30434 WT3 4522 TIP3 OH2 OT -0.834 15.9994 0 + 30435 WT3 4522 TIP3 H1 HT 0.417 1.008 0 + 30436 WT3 4522 TIP3 H2 HT 0.417 1.008 0 + 30437 WT3 4527 TIP3 OH2 OT -0.834 15.9994 0 + 30438 WT3 4527 TIP3 H1 HT 0.417 1.008 0 + 30439 WT3 4527 TIP3 H2 HT 0.417 1.008 0 + 30440 WT3 4528 TIP3 OH2 OT -0.834 15.9994 0 + 30441 WT3 4528 TIP3 H1 HT 0.417 1.008 0 + 30442 WT3 4528 TIP3 H2 HT 0.417 1.008 0 + 30443 WT3 4529 TIP3 OH2 OT -0.834 15.9994 0 + 30444 WT3 4529 TIP3 H1 HT 0.417 1.008 0 + 30445 WT3 4529 TIP3 H2 HT 0.417 1.008 0 + 30446 WT3 4530 TIP3 OH2 OT -0.834 15.9994 0 + 30447 WT3 4530 TIP3 H1 HT 0.417 1.008 0 + 30448 WT3 4530 TIP3 H2 HT 0.417 1.008 0 + 30449 WT3 4531 TIP3 OH2 OT -0.834 15.9994 0 + 30450 WT3 4531 TIP3 H1 HT 0.417 1.008 0 + 30451 WT3 4531 TIP3 H2 HT 0.417 1.008 0 + 30452 WT3 4739 TIP3 OH2 OT -0.834 15.9994 0 + 30453 WT3 4739 TIP3 H1 HT 0.417 1.008 0 + 30454 WT3 4739 TIP3 H2 HT 0.417 1.008 0 + 30455 WT3 4798 TIP3 OH2 OT -0.834 15.9994 0 + 30456 WT3 4798 TIP3 H1 HT 0.417 1.008 0 + 30457 WT3 4798 TIP3 H2 HT 0.417 1.008 0 + 30458 WT3 4799 TIP3 OH2 OT -0.834 15.9994 0 + 30459 WT3 4799 TIP3 H1 HT 0.417 1.008 0 + 30460 WT3 4799 TIP3 H2 HT 0.417 1.008 0 + 30461 WT3 4800 TIP3 OH2 OT -0.834 15.9994 0 + 30462 WT3 4800 TIP3 H1 HT 0.417 1.008 0 + 30463 WT3 4800 TIP3 H2 HT 0.417 1.008 0 + 30464 WT3 4801 TIP3 OH2 OT -0.834 15.9994 0 + 30465 WT3 4801 TIP3 H1 HT 0.417 1.008 0 + 30466 WT3 4801 TIP3 H2 HT 0.417 1.008 0 + 30467 WT3 4807 TIP3 OH2 OT -0.834 15.9994 0 + 30468 WT3 4807 TIP3 H1 HT 0.417 1.008 0 + 30469 WT3 4807 TIP3 H2 HT 0.417 1.008 0 + 30470 WT3 4808 TIP3 OH2 OT -0.834 15.9994 0 + 30471 WT3 4808 TIP3 H1 HT 0.417 1.008 0 + 30472 WT3 4808 TIP3 H2 HT 0.417 1.008 0 + 30473 WT3 4809 TIP3 OH2 OT -0.834 15.9994 0 + 30474 WT3 4809 TIP3 H1 HT 0.417 1.008 0 + 30475 WT3 4809 TIP3 H2 HT 0.417 1.008 0 + 30476 WT3 4814 TIP3 OH2 OT -0.834 15.9994 0 + 30477 WT3 4814 TIP3 H1 HT 0.417 1.008 0 + 30478 WT3 4814 TIP3 H2 HT 0.417 1.008 0 + 30479 WT3 4815 TIP3 OH2 OT -0.834 15.9994 0 + 30480 WT3 4815 TIP3 H1 HT 0.417 1.008 0 + 30481 WT3 4815 TIP3 H2 HT 0.417 1.008 0 + 30482 WT3 4820 TIP3 OH2 OT -0.834 15.9994 0 + 30483 WT3 4820 TIP3 H1 HT 0.417 1.008 0 + 30484 WT3 4820 TIP3 H2 HT 0.417 1.008 0 + 30485 WT3 4821 TIP3 OH2 OT -0.834 15.9994 0 + 30486 WT3 4821 TIP3 H1 HT 0.417 1.008 0 + 30487 WT3 4821 TIP3 H2 HT 0.417 1.008 0 + 30488 WT3 4822 TIP3 OH2 OT -0.834 15.9994 0 + 30489 WT3 4822 TIP3 H1 HT 0.417 1.008 0 + 30490 WT3 4822 TIP3 H2 HT 0.417 1.008 0 + 30491 WT3 4829 TIP3 OH2 OT -0.834 15.9994 0 + 30492 WT3 4829 TIP3 H1 HT 0.417 1.008 0 + 30493 WT3 4829 TIP3 H2 HT 0.417 1.008 0 + 30494 WT3 4834 TIP3 OH2 OT -0.834 15.9994 0 + 30495 WT3 4834 TIP3 H1 HT 0.417 1.008 0 + 30496 WT3 4834 TIP3 H2 HT 0.417 1.008 0 + 30497 WT3 4835 TIP3 OH2 OT -0.834 15.9994 0 + 30498 WT3 4835 TIP3 H1 HT 0.417 1.008 0 + 30499 WT3 4835 TIP3 H2 HT 0.417 1.008 0 + 30500 WT3 4836 TIP3 OH2 OT -0.834 15.9994 0 + 30501 WT3 4836 TIP3 H1 HT 0.417 1.008 0 + 30502 WT3 4836 TIP3 H2 HT 0.417 1.008 0 + 30503 WT3 4837 TIP3 OH2 OT -0.834 15.9994 0 + 30504 WT3 4837 TIP3 H1 HT 0.417 1.008 0 + 30505 WT3 4837 TIP3 H2 HT 0.417 1.008 0 + 30506 WT3 4844 TIP3 OH2 OT -0.834 15.9994 0 + 30507 WT3 4844 TIP3 H1 HT 0.417 1.008 0 + 30508 WT3 4844 TIP3 H2 HT 0.417 1.008 0 + 30509 WT3 4847 TIP3 OH2 OT -0.834 15.9994 0 + 30510 WT3 4847 TIP3 H1 HT 0.417 1.008 0 + 30511 WT3 4847 TIP3 H2 HT 0.417 1.008 0 + 30512 WT3 4853 TIP3 OH2 OT -0.834 15.9994 0 + 30513 WT3 4853 TIP3 H1 HT 0.417 1.008 0 + 30514 WT3 4853 TIP3 H2 HT 0.417 1.008 0 + 30515 WT3 4856 TIP3 OH2 OT -0.834 15.9994 0 + 30516 WT3 4856 TIP3 H1 HT 0.417 1.008 0 + 30517 WT3 4856 TIP3 H2 HT 0.417 1.008 0 + 30518 WT3 4858 TIP3 OH2 OT -0.834 15.9994 0 + 30519 WT3 4858 TIP3 H1 HT 0.417 1.008 0 + 30520 WT3 4858 TIP3 H2 HT 0.417 1.008 0 + 30521 WT3 4861 TIP3 OH2 OT -0.834 15.9994 0 + 30522 WT3 4861 TIP3 H1 HT 0.417 1.008 0 + 30523 WT3 4861 TIP3 H2 HT 0.417 1.008 0 + 30524 WT3 4866 TIP3 OH2 OT -0.834 15.9994 0 + 30525 WT3 4866 TIP3 H1 HT 0.417 1.008 0 + 30526 WT3 4866 TIP3 H2 HT 0.417 1.008 0 + 30527 WT3 4874 TIP3 OH2 OT -0.834 15.9994 0 + 30528 WT3 4874 TIP3 H1 HT 0.417 1.008 0 + 30529 WT3 4874 TIP3 H2 HT 0.417 1.008 0 + 30530 WT3 4875 TIP3 OH2 OT -0.834 15.9994 0 + 30531 WT3 4875 TIP3 H1 HT 0.417 1.008 0 + 30532 WT3 4875 TIP3 H2 HT 0.417 1.008 0 + 30533 WT3 4877 TIP3 OH2 OT -0.834 15.9994 0 + 30534 WT3 4877 TIP3 H1 HT 0.417 1.008 0 + 30535 WT3 4877 TIP3 H2 HT 0.417 1.008 0 + 30536 WT3 4880 TIP3 OH2 OT -0.834 15.9994 0 + 30537 WT3 4880 TIP3 H1 HT 0.417 1.008 0 + 30538 WT3 4880 TIP3 H2 HT 0.417 1.008 0 + 30539 WT3 4884 TIP3 OH2 OT -0.834 15.9994 0 + 30540 WT3 4884 TIP3 H1 HT 0.417 1.008 0 + 30541 WT3 4884 TIP3 H2 HT 0.417 1.008 0 + 30542 WT3 4887 TIP3 OH2 OT -0.834 15.9994 0 + 30543 WT3 4887 TIP3 H1 HT 0.417 1.008 0 + 30544 WT3 4887 TIP3 H2 HT 0.417 1.008 0 + 30545 WT3 4888 TIP3 OH2 OT -0.834 15.9994 0 + 30546 WT3 4888 TIP3 H1 HT 0.417 1.008 0 + 30547 WT3 4888 TIP3 H2 HT 0.417 1.008 0 + 30548 WT3 4891 TIP3 OH2 OT -0.834 15.9994 0 + 30549 WT3 4891 TIP3 H1 HT 0.417 1.008 0 + 30550 WT3 4891 TIP3 H2 HT 0.417 1.008 0 + 30551 WT3 4894 TIP3 OH2 OT -0.834 15.9994 0 + 30552 WT3 4894 TIP3 H1 HT 0.417 1.008 0 + 30553 WT3 4894 TIP3 H2 HT 0.417 1.008 0 + 30554 WT3 4901 TIP3 OH2 OT -0.834 15.9994 0 + 30555 WT3 4901 TIP3 H1 HT 0.417 1.008 0 + 30556 WT3 4901 TIP3 H2 HT 0.417 1.008 0 + 30557 WT3 4906 TIP3 OH2 OT -0.834 15.9994 0 + 30558 WT3 4906 TIP3 H1 HT 0.417 1.008 0 + 30559 WT3 4906 TIP3 H2 HT 0.417 1.008 0 + 30560 WT3 4909 TIP3 OH2 OT -0.834 15.9994 0 + 30561 WT3 4909 TIP3 H1 HT 0.417 1.008 0 + 30562 WT3 4909 TIP3 H2 HT 0.417 1.008 0 + 30563 WT3 4911 TIP3 OH2 OT -0.834 15.9994 0 + 30564 WT3 4911 TIP3 H1 HT 0.417 1.008 0 + 30565 WT3 4911 TIP3 H2 HT 0.417 1.008 0 + 30566 WT3 4912 TIP3 OH2 OT -0.834 15.9994 0 + 30567 WT3 4912 TIP3 H1 HT 0.417 1.008 0 + 30568 WT3 4912 TIP3 H2 HT 0.417 1.008 0 + 30569 WT3 4913 TIP3 OH2 OT -0.834 15.9994 0 + 30570 WT3 4913 TIP3 H1 HT 0.417 1.008 0 + 30571 WT3 4913 TIP3 H2 HT 0.417 1.008 0 + 30572 WT3 4915 TIP3 OH2 OT -0.834 15.9994 0 + 30573 WT3 4915 TIP3 H1 HT 0.417 1.008 0 + 30574 WT3 4915 TIP3 H2 HT 0.417 1.008 0 + 30575 WT3 4924 TIP3 OH2 OT -0.834 15.9994 0 + 30576 WT3 4924 TIP3 H1 HT 0.417 1.008 0 + 30577 WT3 4924 TIP3 H2 HT 0.417 1.008 0 + 30578 WT3 4927 TIP3 OH2 OT -0.834 15.9994 0 + 30579 WT3 4927 TIP3 H1 HT 0.417 1.008 0 + 30580 WT3 4927 TIP3 H2 HT 0.417 1.008 0 + 30581 WT3 4932 TIP3 OH2 OT -0.834 15.9994 0 + 30582 WT3 4932 TIP3 H1 HT 0.417 1.008 0 + 30583 WT3 4932 TIP3 H2 HT 0.417 1.008 0 + 30584 WT3 4937 TIP3 OH2 OT -0.834 15.9994 0 + 30585 WT3 4937 TIP3 H1 HT 0.417 1.008 0 + 30586 WT3 4937 TIP3 H2 HT 0.417 1.008 0 + 30587 WT3 4947 TIP3 OH2 OT -0.834 15.9994 0 + 30588 WT3 4947 TIP3 H1 HT 0.417 1.008 0 + 30589 WT3 4947 TIP3 H2 HT 0.417 1.008 0 + 30590 WT3 4953 TIP3 OH2 OT -0.834 15.9994 0 + 30591 WT3 4953 TIP3 H1 HT 0.417 1.008 0 + 30592 WT3 4953 TIP3 H2 HT 0.417 1.008 0 + 30593 WT3 4967 TIP3 OH2 OT -0.834 15.9994 0 + 30594 WT3 4967 TIP3 H1 HT 0.417 1.008 0 + 30595 WT3 4967 TIP3 H2 HT 0.417 1.008 0 + 30596 WT3 4970 TIP3 OH2 OT -0.834 15.9994 0 + 30597 WT3 4970 TIP3 H1 HT 0.417 1.008 0 + 30598 WT3 4970 TIP3 H2 HT 0.417 1.008 0 + 30599 WT3 4992 TIP3 OH2 OT -0.834 15.9994 0 + 30600 WT3 4992 TIP3 H1 HT 0.417 1.008 0 + 30601 WT3 4992 TIP3 H2 HT 0.417 1.008 0 + 30602 WT3 4995 TIP3 OH2 OT -0.834 15.9994 0 + 30603 WT3 4995 TIP3 H1 HT 0.417 1.008 0 + 30604 WT3 4995 TIP3 H2 HT 0.417 1.008 0 + 30605 WT3 5193 TIP3 OH2 OT -0.834 15.9994 0 + 30606 WT3 5193 TIP3 H1 HT 0.417 1.008 0 + 30607 WT3 5193 TIP3 H2 HT 0.417 1.008 0 + 30608 WT3 5234 TIP3 OH2 OT -0.834 15.9994 0 + 30609 WT3 5234 TIP3 H1 HT 0.417 1.008 0 + 30610 WT3 5234 TIP3 H2 HT 0.417 1.008 0 + 30611 WT3 5252 TIP3 OH2 OT -0.834 15.9994 0 + 30612 WT3 5252 TIP3 H1 HT 0.417 1.008 0 + 30613 WT3 5252 TIP3 H2 HT 0.417 1.008 0 + 30614 WT3 5260 TIP3 OH2 OT -0.834 15.9994 0 + 30615 WT3 5260 TIP3 H1 HT 0.417 1.008 0 + 30616 WT3 5260 TIP3 H2 HT 0.417 1.008 0 + 30617 WT3 5266 TIP3 OH2 OT -0.834 15.9994 0 + 30618 WT3 5266 TIP3 H1 HT 0.417 1.008 0 + 30619 WT3 5266 TIP3 H2 HT 0.417 1.008 0 + 30620 WT3 5267 TIP3 OH2 OT -0.834 15.9994 0 + 30621 WT3 5267 TIP3 H1 HT 0.417 1.008 0 + 30622 WT3 5267 TIP3 H2 HT 0.417 1.008 0 + 30623 WT3 5273 TIP3 OH2 OT -0.834 15.9994 0 + 30624 WT3 5273 TIP3 H1 HT 0.417 1.008 0 + 30625 WT3 5273 TIP3 H2 HT 0.417 1.008 0 + 30626 WT3 5284 TIP3 OH2 OT -0.834 15.9994 0 + 30627 WT3 5284 TIP3 H1 HT 0.417 1.008 0 + 30628 WT3 5284 TIP3 H2 HT 0.417 1.008 0 + 30629 WT3 5288 TIP3 OH2 OT -0.834 15.9994 0 + 30630 WT3 5288 TIP3 H1 HT 0.417 1.008 0 + 30631 WT3 5288 TIP3 H2 HT 0.417 1.008 0 + 30632 WT3 5289 TIP3 OH2 OT -0.834 15.9994 0 + 30633 WT3 5289 TIP3 H1 HT 0.417 1.008 0 + 30634 WT3 5289 TIP3 H2 HT 0.417 1.008 0 + 30635 WT3 5306 TIP3 OH2 OT -0.834 15.9994 0 + 30636 WT3 5306 TIP3 H1 HT 0.417 1.008 0 + 30637 WT3 5306 TIP3 H2 HT 0.417 1.008 0 + 30638 WT3 5309 TIP3 OH2 OT -0.834 15.9994 0 + 30639 WT3 5309 TIP3 H1 HT 0.417 1.008 0 + 30640 WT3 5309 TIP3 H2 HT 0.417 1.008 0 + 30641 WT3 5314 TIP3 OH2 OT -0.834 15.9994 0 + 30642 WT3 5314 TIP3 H1 HT 0.417 1.008 0 + 30643 WT3 5314 TIP3 H2 HT 0.417 1.008 0 + 30644 WT3 5319 TIP3 OH2 OT -0.834 15.9994 0 + 30645 WT3 5319 TIP3 H1 HT 0.417 1.008 0 + 30646 WT3 5319 TIP3 H2 HT 0.417 1.008 0 + 30647 WT3 5322 TIP3 OH2 OT -0.834 15.9994 0 + 30648 WT3 5322 TIP3 H1 HT 0.417 1.008 0 + 30649 WT3 5322 TIP3 H2 HT 0.417 1.008 0 + 30650 WT3 5323 TIP3 OH2 OT -0.834 15.9994 0 + 30651 WT3 5323 TIP3 H1 HT 0.417 1.008 0 + 30652 WT3 5323 TIP3 H2 HT 0.417 1.008 0 + 30653 WT3 5325 TIP3 OH2 OT -0.834 15.9994 0 + 30654 WT3 5325 TIP3 H1 HT 0.417 1.008 0 + 30655 WT3 5325 TIP3 H2 HT 0.417 1.008 0 + 30656 WT3 5327 TIP3 OH2 OT -0.834 15.9994 0 + 30657 WT3 5327 TIP3 H1 HT 0.417 1.008 0 + 30658 WT3 5327 TIP3 H2 HT 0.417 1.008 0 + 30659 WT3 5331 TIP3 OH2 OT -0.834 15.9994 0 + 30660 WT3 5331 TIP3 H1 HT 0.417 1.008 0 + 30661 WT3 5331 TIP3 H2 HT 0.417 1.008 0 + 30662 WT3 5332 TIP3 OH2 OT -0.834 15.9994 0 + 30663 WT3 5332 TIP3 H1 HT 0.417 1.008 0 + 30664 WT3 5332 TIP3 H2 HT 0.417 1.008 0 + 30665 WT3 5333 TIP3 OH2 OT -0.834 15.9994 0 + 30666 WT3 5333 TIP3 H1 HT 0.417 1.008 0 + 30667 WT3 5333 TIP3 H2 HT 0.417 1.008 0 + 30668 WT3 5344 TIP3 OH2 OT -0.834 15.9994 0 + 30669 WT3 5344 TIP3 H1 HT 0.417 1.008 0 + 30670 WT3 5344 TIP3 H2 HT 0.417 1.008 0 + 30671 WT3 5349 TIP3 OH2 OT -0.834 15.9994 0 + 30672 WT3 5349 TIP3 H1 HT 0.417 1.008 0 + 30673 WT3 5349 TIP3 H2 HT 0.417 1.008 0 + 30674 WT3 5350 TIP3 OH2 OT -0.834 15.9994 0 + 30675 WT3 5350 TIP3 H1 HT 0.417 1.008 0 + 30676 WT3 5350 TIP3 H2 HT 0.417 1.008 0 + 30677 WT3 5355 TIP3 OH2 OT -0.834 15.9994 0 + 30678 WT3 5355 TIP3 H1 HT 0.417 1.008 0 + 30679 WT3 5355 TIP3 H2 HT 0.417 1.008 0 + 30680 WT3 5356 TIP3 OH2 OT -0.834 15.9994 0 + 30681 WT3 5356 TIP3 H1 HT 0.417 1.008 0 + 30682 WT3 5356 TIP3 H2 HT 0.417 1.008 0 + 30683 WT3 5363 TIP3 OH2 OT -0.834 15.9994 0 + 30684 WT3 5363 TIP3 H1 HT 0.417 1.008 0 + 30685 WT3 5363 TIP3 H2 HT 0.417 1.008 0 + 30686 WT3 5366 TIP3 OH2 OT -0.834 15.9994 0 + 30687 WT3 5366 TIP3 H1 HT 0.417 1.008 0 + 30688 WT3 5366 TIP3 H2 HT 0.417 1.008 0 + 30689 WT3 5369 TIP3 OH2 OT -0.834 15.9994 0 + 30690 WT3 5369 TIP3 H1 HT 0.417 1.008 0 + 30691 WT3 5369 TIP3 H2 HT 0.417 1.008 0 + 30692 WT3 5406 TIP3 OH2 OT -0.834 15.9994 0 + 30693 WT3 5406 TIP3 H1 HT 0.417 1.008 0 + 30694 WT3 5406 TIP3 H2 HT 0.417 1.008 0 + 30695 WT3 5411 TIP3 OH2 OT -0.834 15.9994 0 + 30696 WT3 5411 TIP3 H1 HT 0.417 1.008 0 + 30697 WT3 5411 TIP3 H2 HT 0.417 1.008 0 + 30698 WT3 5412 TIP3 OH2 OT -0.834 15.9994 0 + 30699 WT3 5412 TIP3 H1 HT 0.417 1.008 0 + 30700 WT3 5412 TIP3 H2 HT 0.417 1.008 0 + 30701 WT3 5480 TIP3 OH2 OT -0.834 15.9994 0 + 30702 WT3 5480 TIP3 H1 HT 0.417 1.008 0 + 30703 WT3 5480 TIP3 H2 HT 0.417 1.008 0 + 30704 WT3 5598 TIP3 OH2 OT -0.834 15.9994 0 + 30705 WT3 5598 TIP3 H1 HT 0.417 1.008 0 + 30706 WT3 5598 TIP3 H2 HT 0.417 1.008 0 + 30707 WT3 5650 TIP3 OH2 OT -0.834 15.9994 0 + 30708 WT3 5650 TIP3 H1 HT 0.417 1.008 0 + 30709 WT3 5650 TIP3 H2 HT 0.417 1.008 0 + 30710 WT3 5654 TIP3 OH2 OT -0.834 15.9994 0 + 30711 WT3 5654 TIP3 H1 HT 0.417 1.008 0 + 30712 WT3 5654 TIP3 H2 HT 0.417 1.008 0 + 30713 WT3 5669 TIP3 OH2 OT -0.834 15.9994 0 + 30714 WT3 5669 TIP3 H1 HT 0.417 1.008 0 + 30715 WT3 5669 TIP3 H2 HT 0.417 1.008 0 + 30716 WT3 5676 TIP3 OH2 OT -0.834 15.9994 0 + 30717 WT3 5676 TIP3 H1 HT 0.417 1.008 0 + 30718 WT3 5676 TIP3 H2 HT 0.417 1.008 0 + 30719 WT3 5678 TIP3 OH2 OT -0.834 15.9994 0 + 30720 WT3 5678 TIP3 H1 HT 0.417 1.008 0 + 30721 WT3 5678 TIP3 H2 HT 0.417 1.008 0 + 30722 WT3 5690 TIP3 OH2 OT -0.834 15.9994 0 + 30723 WT3 5690 TIP3 H1 HT 0.417 1.008 0 + 30724 WT3 5690 TIP3 H2 HT 0.417 1.008 0 + 30725 WT3 5691 TIP3 OH2 OT -0.834 15.9994 0 + 30726 WT3 5691 TIP3 H1 HT 0.417 1.008 0 + 30727 WT3 5691 TIP3 H2 HT 0.417 1.008 0 + 30728 WT3 5704 TIP3 OH2 OT -0.834 15.9994 0 + 30729 WT3 5704 TIP3 H1 HT 0.417 1.008 0 + 30730 WT3 5704 TIP3 H2 HT 0.417 1.008 0 + 30731 WT3 5706 TIP3 OH2 OT -0.834 15.9994 0 + 30732 WT3 5706 TIP3 H1 HT 0.417 1.008 0 + 30733 WT3 5706 TIP3 H2 HT 0.417 1.008 0 + 30734 WT3 5710 TIP3 OH2 OT -0.834 15.9994 0 + 30735 WT3 5710 TIP3 H1 HT 0.417 1.008 0 + 30736 WT3 5710 TIP3 H2 HT 0.417 1.008 0 + 30737 WT3 5713 TIP3 OH2 OT -0.834 15.9994 0 + 30738 WT3 5713 TIP3 H1 HT 0.417 1.008 0 + 30739 WT3 5713 TIP3 H2 HT 0.417 1.008 0 + 30740 WT3 5714 TIP3 OH2 OT -0.834 15.9994 0 + 30741 WT3 5714 TIP3 H1 HT 0.417 1.008 0 + 30742 WT3 5714 TIP3 H2 HT 0.417 1.008 0 + 30743 WT3 5715 TIP3 OH2 OT -0.834 15.9994 0 + 30744 WT3 5715 TIP3 H1 HT 0.417 1.008 0 + 30745 WT3 5715 TIP3 H2 HT 0.417 1.008 0 + 30746 WT3 5719 TIP3 OH2 OT -0.834 15.9994 0 + 30747 WT3 5719 TIP3 H1 HT 0.417 1.008 0 + 30748 WT3 5719 TIP3 H2 HT 0.417 1.008 0 + 30749 WT3 5722 TIP3 OH2 OT -0.834 15.9994 0 + 30750 WT3 5722 TIP3 H1 HT 0.417 1.008 0 + 30751 WT3 5722 TIP3 H2 HT 0.417 1.008 0 + 30752 WT3 5723 TIP3 OH2 OT -0.834 15.9994 0 + 30753 WT3 5723 TIP3 H1 HT 0.417 1.008 0 + 30754 WT3 5723 TIP3 H2 HT 0.417 1.008 0 + 30755 WT3 5727 TIP3 OH2 OT -0.834 15.9994 0 + 30756 WT3 5727 TIP3 H1 HT 0.417 1.008 0 + 30757 WT3 5727 TIP3 H2 HT 0.417 1.008 0 + 30758 WT3 5734 TIP3 OH2 OT -0.834 15.9994 0 + 30759 WT3 5734 TIP3 H1 HT 0.417 1.008 0 + 30760 WT3 5734 TIP3 H2 HT 0.417 1.008 0 + 30761 WT3 5736 TIP3 OH2 OT -0.834 15.9994 0 + 30762 WT3 5736 TIP3 H1 HT 0.417 1.008 0 + 30763 WT3 5736 TIP3 H2 HT 0.417 1.008 0 + 30764 WT3 5738 TIP3 OH2 OT -0.834 15.9994 0 + 30765 WT3 5738 TIP3 H1 HT 0.417 1.008 0 + 30766 WT3 5738 TIP3 H2 HT 0.417 1.008 0 + 30767 WT3 5749 TIP3 OH2 OT -0.834 15.9994 0 + 30768 WT3 5749 TIP3 H1 HT 0.417 1.008 0 + 30769 WT3 5749 TIP3 H2 HT 0.417 1.008 0 + 30770 WT3 5754 TIP3 OH2 OT -0.834 15.9994 0 + 30771 WT3 5754 TIP3 H1 HT 0.417 1.008 0 + 30772 WT3 5754 TIP3 H2 HT 0.417 1.008 0 + 30773 WT3 5756 TIP3 OH2 OT -0.834 15.9994 0 + 30774 WT3 5756 TIP3 H1 HT 0.417 1.008 0 + 30775 WT3 5756 TIP3 H2 HT 0.417 1.008 0 + 30776 WT3 5758 TIP3 OH2 OT -0.834 15.9994 0 + 30777 WT3 5758 TIP3 H1 HT 0.417 1.008 0 + 30778 WT3 5758 TIP3 H2 HT 0.417 1.008 0 + 30779 WT3 5760 TIP3 OH2 OT -0.834 15.9994 0 + 30780 WT3 5760 TIP3 H1 HT 0.417 1.008 0 + 30781 WT3 5760 TIP3 H2 HT 0.417 1.008 0 + 30782 WT3 5762 TIP3 OH2 OT -0.834 15.9994 0 + 30783 WT3 5762 TIP3 H1 HT 0.417 1.008 0 + 30784 WT3 5762 TIP3 H2 HT 0.417 1.008 0 + 30785 WT3 5764 TIP3 OH2 OT -0.834 15.9994 0 + 30786 WT3 5764 TIP3 H1 HT 0.417 1.008 0 + 30787 WT3 5764 TIP3 H2 HT 0.417 1.008 0 + 30788 WT3 5765 TIP3 OH2 OT -0.834 15.9994 0 + 30789 WT3 5765 TIP3 H1 HT 0.417 1.008 0 + 30790 WT3 5765 TIP3 H2 HT 0.417 1.008 0 + 30791 WT3 5767 TIP3 OH2 OT -0.834 15.9994 0 + 30792 WT3 5767 TIP3 H1 HT 0.417 1.008 0 + 30793 WT3 5767 TIP3 H2 HT 0.417 1.008 0 + 30794 WT3 5772 TIP3 OH2 OT -0.834 15.9994 0 + 30795 WT3 5772 TIP3 H1 HT 0.417 1.008 0 + 30796 WT3 5772 TIP3 H2 HT 0.417 1.008 0 + 30797 WT3 5776 TIP3 OH2 OT -0.834 15.9994 0 + 30798 WT3 5776 TIP3 H1 HT 0.417 1.008 0 + 30799 WT3 5776 TIP3 H2 HT 0.417 1.008 0 + 30800 WT3 5783 TIP3 OH2 OT -0.834 15.9994 0 + 30801 WT3 5783 TIP3 H1 HT 0.417 1.008 0 + 30802 WT3 5783 TIP3 H2 HT 0.417 1.008 0 + 30803 WT3 5785 TIP3 OH2 OT -0.834 15.9994 0 + 30804 WT3 5785 TIP3 H1 HT 0.417 1.008 0 + 30805 WT3 5785 TIP3 H2 HT 0.417 1.008 0 + 30806 WT3 5787 TIP3 OH2 OT -0.834 15.9994 0 + 30807 WT3 5787 TIP3 H1 HT 0.417 1.008 0 + 30808 WT3 5787 TIP3 H2 HT 0.417 1.008 0 + 30809 WT3 5790 TIP3 OH2 OT -0.834 15.9994 0 + 30810 WT3 5790 TIP3 H1 HT 0.417 1.008 0 + 30811 WT3 5790 TIP3 H2 HT 0.417 1.008 0 + 30812 WT3 5794 TIP3 OH2 OT -0.834 15.9994 0 + 30813 WT3 5794 TIP3 H1 HT 0.417 1.008 0 + 30814 WT3 5794 TIP3 H2 HT 0.417 1.008 0 + 30815 WT3 5802 TIP3 OH2 OT -0.834 15.9994 0 + 30816 WT3 5802 TIP3 H1 HT 0.417 1.008 0 + 30817 WT3 5802 TIP3 H2 HT 0.417 1.008 0 + 30818 WT3 5803 TIP3 OH2 OT -0.834 15.9994 0 + 30819 WT3 5803 TIP3 H1 HT 0.417 1.008 0 + 30820 WT3 5803 TIP3 H2 HT 0.417 1.008 0 + 30821 WT3 5804 TIP3 OH2 OT -0.834 15.9994 0 + 30822 WT3 5804 TIP3 H1 HT 0.417 1.008 0 + 30823 WT3 5804 TIP3 H2 HT 0.417 1.008 0 + 30824 WT3 5805 TIP3 OH2 OT -0.834 15.9994 0 + 30825 WT3 5805 TIP3 H1 HT 0.417 1.008 0 + 30826 WT3 5805 TIP3 H2 HT 0.417 1.008 0 + 30827 WT3 5810 TIP3 OH2 OT -0.834 15.9994 0 + 30828 WT3 5810 TIP3 H1 HT 0.417 1.008 0 + 30829 WT3 5810 TIP3 H2 HT 0.417 1.008 0 + 30830 WT3 5824 TIP3 OH2 OT -0.834 15.9994 0 + 30831 WT3 5824 TIP3 H1 HT 0.417 1.008 0 + 30832 WT3 5824 TIP3 H2 HT 0.417 1.008 0 + 30833 WT3 5830 TIP3 OH2 OT -0.834 15.9994 0 + 30834 WT3 5830 TIP3 H1 HT 0.417 1.008 0 + 30835 WT3 5830 TIP3 H2 HT 0.417 1.008 0 + 30836 WT3 5841 TIP3 OH2 OT -0.834 15.9994 0 + 30837 WT3 5841 TIP3 H1 HT 0.417 1.008 0 + 30838 WT3 5841 TIP3 H2 HT 0.417 1.008 0 + 30839 WT3 5852 TIP3 OH2 OT -0.834 15.9994 0 + 30840 WT3 5852 TIP3 H1 HT 0.417 1.008 0 + 30841 WT3 5852 TIP3 H2 HT 0.417 1.008 0 + 30842 WT3 5857 TIP3 OH2 OT -0.834 15.9994 0 + 30843 WT3 5857 TIP3 H1 HT 0.417 1.008 0 + 30844 WT3 5857 TIP3 H2 HT 0.417 1.008 0 + 30845 WT3 5875 TIP3 OH2 OT -0.834 15.9994 0 + 30846 WT3 5875 TIP3 H1 HT 0.417 1.008 0 + 30847 WT3 5875 TIP3 H2 HT 0.417 1.008 0 + 30848 WT3 5884 TIP3 OH2 OT -0.834 15.9994 0 + 30849 WT3 5884 TIP3 H1 HT 0.417 1.008 0 + 30850 WT3 5884 TIP3 H2 HT 0.417 1.008 0 + 30851 WT3 6091 TIP3 OH2 OT -0.834 15.9994 0 + 30852 WT3 6091 TIP3 H1 HT 0.417 1.008 0 + 30853 WT3 6091 TIP3 H2 HT 0.417 1.008 0 + 30854 WT3 6107 TIP3 OH2 OT -0.834 15.9994 0 + 30855 WT3 6107 TIP3 H1 HT 0.417 1.008 0 + 30856 WT3 6107 TIP3 H2 HT 0.417 1.008 0 + 30857 WT3 6110 TIP3 OH2 OT -0.834 15.9994 0 + 30858 WT3 6110 TIP3 H1 HT 0.417 1.008 0 + 30859 WT3 6110 TIP3 H2 HT 0.417 1.008 0 + 30860 WT3 6122 TIP3 OH2 OT -0.834 15.9994 0 + 30861 WT3 6122 TIP3 H1 HT 0.417 1.008 0 + 30862 WT3 6122 TIP3 H2 HT 0.417 1.008 0 + 30863 WT3 6126 TIP3 OH2 OT -0.834 15.9994 0 + 30864 WT3 6126 TIP3 H1 HT 0.417 1.008 0 + 30865 WT3 6126 TIP3 H2 HT 0.417 1.008 0 + 30866 WT3 6131 TIP3 OH2 OT -0.834 15.9994 0 + 30867 WT3 6131 TIP3 H1 HT 0.417 1.008 0 + 30868 WT3 6131 TIP3 H2 HT 0.417 1.008 0 + 30869 WT3 6138 TIP3 OH2 OT -0.834 15.9994 0 + 30870 WT3 6138 TIP3 H1 HT 0.417 1.008 0 + 30871 WT3 6138 TIP3 H2 HT 0.417 1.008 0 + 30872 WT3 6146 TIP3 OH2 OT -0.834 15.9994 0 + 30873 WT3 6146 TIP3 H1 HT 0.417 1.008 0 + 30874 WT3 6146 TIP3 H2 HT 0.417 1.008 0 + 30875 WT3 6147 TIP3 OH2 OT -0.834 15.9994 0 + 30876 WT3 6147 TIP3 H1 HT 0.417 1.008 0 + 30877 WT3 6147 TIP3 H2 HT 0.417 1.008 0 + 30878 WT3 6153 TIP3 OH2 OT -0.834 15.9994 0 + 30879 WT3 6153 TIP3 H1 HT 0.417 1.008 0 + 30880 WT3 6153 TIP3 H2 HT 0.417 1.008 0 + 30881 WT3 6158 TIP3 OH2 OT -0.834 15.9994 0 + 30882 WT3 6158 TIP3 H1 HT 0.417 1.008 0 + 30883 WT3 6158 TIP3 H2 HT 0.417 1.008 0 + 30884 WT3 6163 TIP3 OH2 OT -0.834 15.9994 0 + 30885 WT3 6163 TIP3 H1 HT 0.417 1.008 0 + 30886 WT3 6163 TIP3 H2 HT 0.417 1.008 0 + 30887 WT3 6166 TIP3 OH2 OT -0.834 15.9994 0 + 30888 WT3 6166 TIP3 H1 HT 0.417 1.008 0 + 30889 WT3 6166 TIP3 H2 HT 0.417 1.008 0 + 30890 WT3 6172 TIP3 OH2 OT -0.834 15.9994 0 + 30891 WT3 6172 TIP3 H1 HT 0.417 1.008 0 + 30892 WT3 6172 TIP3 H2 HT 0.417 1.008 0 + 30893 WT3 6174 TIP3 OH2 OT -0.834 15.9994 0 + 30894 WT3 6174 TIP3 H1 HT 0.417 1.008 0 + 30895 WT3 6174 TIP3 H2 HT 0.417 1.008 0 + 30896 WT3 6177 TIP3 OH2 OT -0.834 15.9994 0 + 30897 WT3 6177 TIP3 H1 HT 0.417 1.008 0 + 30898 WT3 6177 TIP3 H2 HT 0.417 1.008 0 + 30899 WT3 6179 TIP3 OH2 OT -0.834 15.9994 0 + 30900 WT3 6179 TIP3 H1 HT 0.417 1.008 0 + 30901 WT3 6179 TIP3 H2 HT 0.417 1.008 0 + 30902 WT3 6183 TIP3 OH2 OT -0.834 15.9994 0 + 30903 WT3 6183 TIP3 H1 HT 0.417 1.008 0 + 30904 WT3 6183 TIP3 H2 HT 0.417 1.008 0 + 30905 WT3 6184 TIP3 OH2 OT -0.834 15.9994 0 + 30906 WT3 6184 TIP3 H1 HT 0.417 1.008 0 + 30907 WT3 6184 TIP3 H2 HT 0.417 1.008 0 + 30908 WT3 6187 TIP3 OH2 OT -0.834 15.9994 0 + 30909 WT3 6187 TIP3 H1 HT 0.417 1.008 0 + 30910 WT3 6187 TIP3 H2 HT 0.417 1.008 0 + 30911 WT3 6188 TIP3 OH2 OT -0.834 15.9994 0 + 30912 WT3 6188 TIP3 H1 HT 0.417 1.008 0 + 30913 WT3 6188 TIP3 H2 HT 0.417 1.008 0 + 30914 WT3 6192 TIP3 OH2 OT -0.834 15.9994 0 + 30915 WT3 6192 TIP3 H1 HT 0.417 1.008 0 + 30916 WT3 6192 TIP3 H2 HT 0.417 1.008 0 + 30917 WT3 6193 TIP3 OH2 OT -0.834 15.9994 0 + 30918 WT3 6193 TIP3 H1 HT 0.417 1.008 0 + 30919 WT3 6193 TIP3 H2 HT 0.417 1.008 0 + 30920 WT3 6194 TIP3 OH2 OT -0.834 15.9994 0 + 30921 WT3 6194 TIP3 H1 HT 0.417 1.008 0 + 30922 WT3 6194 TIP3 H2 HT 0.417 1.008 0 + 30923 WT3 6199 TIP3 OH2 OT -0.834 15.9994 0 + 30924 WT3 6199 TIP3 H1 HT 0.417 1.008 0 + 30925 WT3 6199 TIP3 H2 HT 0.417 1.008 0 + 30926 WT3 6200 TIP3 OH2 OT -0.834 15.9994 0 + 30927 WT3 6200 TIP3 H1 HT 0.417 1.008 0 + 30928 WT3 6200 TIP3 H2 HT 0.417 1.008 0 + 30929 WT3 6204 TIP3 OH2 OT -0.834 15.9994 0 + 30930 WT3 6204 TIP3 H1 HT 0.417 1.008 0 + 30931 WT3 6204 TIP3 H2 HT 0.417 1.008 0 + 30932 WT3 6207 TIP3 OH2 OT -0.834 15.9994 0 + 30933 WT3 6207 TIP3 H1 HT 0.417 1.008 0 + 30934 WT3 6207 TIP3 H2 HT 0.417 1.008 0 + 30935 WT3 6208 TIP3 OH2 OT -0.834 15.9994 0 + 30936 WT3 6208 TIP3 H1 HT 0.417 1.008 0 + 30937 WT3 6208 TIP3 H2 HT 0.417 1.008 0 + 30938 WT3 6212 TIP3 OH2 OT -0.834 15.9994 0 + 30939 WT3 6212 TIP3 H1 HT 0.417 1.008 0 + 30940 WT3 6212 TIP3 H2 HT 0.417 1.008 0 + 30941 WT3 6215 TIP3 OH2 OT -0.834 15.9994 0 + 30942 WT3 6215 TIP3 H1 HT 0.417 1.008 0 + 30943 WT3 6215 TIP3 H2 HT 0.417 1.008 0 + 30944 WT3 6216 TIP3 OH2 OT -0.834 15.9994 0 + 30945 WT3 6216 TIP3 H1 HT 0.417 1.008 0 + 30946 WT3 6216 TIP3 H2 HT 0.417 1.008 0 + 30947 WT3 6219 TIP3 OH2 OT -0.834 15.9994 0 + 30948 WT3 6219 TIP3 H1 HT 0.417 1.008 0 + 30949 WT3 6219 TIP3 H2 HT 0.417 1.008 0 + 30950 WT3 6229 TIP3 OH2 OT -0.834 15.9994 0 + 30951 WT3 6229 TIP3 H1 HT 0.417 1.008 0 + 30952 WT3 6229 TIP3 H2 HT 0.417 1.008 0 + 30953 WT3 6233 TIP3 OH2 OT -0.834 15.9994 0 + 30954 WT3 6233 TIP3 H1 HT 0.417 1.008 0 + 30955 WT3 6233 TIP3 H2 HT 0.417 1.008 0 + 30956 WT3 6235 TIP3 OH2 OT -0.834 15.9994 0 + 30957 WT3 6235 TIP3 H1 HT 0.417 1.008 0 + 30958 WT3 6235 TIP3 H2 HT 0.417 1.008 0 + 30959 WT3 6236 TIP3 OH2 OT -0.834 15.9994 0 + 30960 WT3 6236 TIP3 H1 HT 0.417 1.008 0 + 30961 WT3 6236 TIP3 H2 HT 0.417 1.008 0 + 30962 WT3 6240 TIP3 OH2 OT -0.834 15.9994 0 + 30963 WT3 6240 TIP3 H1 HT 0.417 1.008 0 + 30964 WT3 6240 TIP3 H2 HT 0.417 1.008 0 + 30965 WT3 6254 TIP3 OH2 OT -0.834 15.9994 0 + 30966 WT3 6254 TIP3 H1 HT 0.417 1.008 0 + 30967 WT3 6254 TIP3 H2 HT 0.417 1.008 0 + 30968 WT3 6255 TIP3 OH2 OT -0.834 15.9994 0 + 30969 WT3 6255 TIP3 H1 HT 0.417 1.008 0 + 30970 WT3 6255 TIP3 H2 HT 0.417 1.008 0 + 30971 WT3 6257 TIP3 OH2 OT -0.834 15.9994 0 + 30972 WT3 6257 TIP3 H1 HT 0.417 1.008 0 + 30973 WT3 6257 TIP3 H2 HT 0.417 1.008 0 + 30974 WT3 6265 TIP3 OH2 OT -0.834 15.9994 0 + 30975 WT3 6265 TIP3 H1 HT 0.417 1.008 0 + 30976 WT3 6265 TIP3 H2 HT 0.417 1.008 0 + 30977 WT3 6274 TIP3 OH2 OT -0.834 15.9994 0 + 30978 WT3 6274 TIP3 H1 HT 0.417 1.008 0 + 30979 WT3 6274 TIP3 H2 HT 0.417 1.008 0 + 30980 WT3 6278 TIP3 OH2 OT -0.834 15.9994 0 + 30981 WT3 6278 TIP3 H1 HT 0.417 1.008 0 + 30982 WT3 6278 TIP3 H2 HT 0.417 1.008 0 + 30983 WT3 6293 TIP3 OH2 OT -0.834 15.9994 0 + 30984 WT3 6293 TIP3 H1 HT 0.417 1.008 0 + 30985 WT3 6293 TIP3 H2 HT 0.417 1.008 0 + 30986 WT3 6295 TIP3 OH2 OT -0.834 15.9994 0 + 30987 WT3 6295 TIP3 H1 HT 0.417 1.008 0 + 30988 WT3 6295 TIP3 H2 HT 0.417 1.008 0 + 30989 WT3 6299 TIP3 OH2 OT -0.834 15.9994 0 + 30990 WT3 6299 TIP3 H1 HT 0.417 1.008 0 + 30991 WT3 6299 TIP3 H2 HT 0.417 1.008 0 + 30992 WT3 6311 TIP3 OH2 OT -0.834 15.9994 0 + 30993 WT3 6311 TIP3 H1 HT 0.417 1.008 0 + 30994 WT3 6311 TIP3 H2 HT 0.417 1.008 0 + 30995 WT3 6317 TIP3 OH2 OT -0.834 15.9994 0 + 30996 WT3 6317 TIP3 H1 HT 0.417 1.008 0 + 30997 WT3 6317 TIP3 H2 HT 0.417 1.008 0 + 30998 WT3 6334 TIP3 OH2 OT -0.834 15.9994 0 + 30999 WT3 6334 TIP3 H1 HT 0.417 1.008 0 + 31000 WT3 6334 TIP3 H2 HT 0.417 1.008 0 + 31001 WT3 6555 TIP3 OH2 OT -0.834 15.9994 0 + 31002 WT3 6555 TIP3 H1 HT 0.417 1.008 0 + 31003 WT3 6555 TIP3 H2 HT 0.417 1.008 0 + 31004 WT3 6561 TIP3 OH2 OT -0.834 15.9994 0 + 31005 WT3 6561 TIP3 H1 HT 0.417 1.008 0 + 31006 WT3 6561 TIP3 H2 HT 0.417 1.008 0 + 31007 WT3 6569 TIP3 OH2 OT -0.834 15.9994 0 + 31008 WT3 6569 TIP3 H1 HT 0.417 1.008 0 + 31009 WT3 6569 TIP3 H2 HT 0.417 1.008 0 + 31010 WT3 6577 TIP3 OH2 OT -0.834 15.9994 0 + 31011 WT3 6577 TIP3 H1 HT 0.417 1.008 0 + 31012 WT3 6577 TIP3 H2 HT 0.417 1.008 0 + 31013 WT3 6578 TIP3 OH2 OT -0.834 15.9994 0 + 31014 WT3 6578 TIP3 H1 HT 0.417 1.008 0 + 31015 WT3 6578 TIP3 H2 HT 0.417 1.008 0 + 31016 WT3 6583 TIP3 OH2 OT -0.834 15.9994 0 + 31017 WT3 6583 TIP3 H1 HT 0.417 1.008 0 + 31018 WT3 6583 TIP3 H2 HT 0.417 1.008 0 + 31019 WT3 6588 TIP3 OH2 OT -0.834 15.9994 0 + 31020 WT3 6588 TIP3 H1 HT 0.417 1.008 0 + 31021 WT3 6588 TIP3 H2 HT 0.417 1.008 0 + 31022 WT3 6591 TIP3 OH2 OT -0.834 15.9994 0 + 31023 WT3 6591 TIP3 H1 HT 0.417 1.008 0 + 31024 WT3 6591 TIP3 H2 HT 0.417 1.008 0 + 31025 WT3 6592 TIP3 OH2 OT -0.834 15.9994 0 + 31026 WT3 6592 TIP3 H1 HT 0.417 1.008 0 + 31027 WT3 6592 TIP3 H2 HT 0.417 1.008 0 + 31028 WT3 6595 TIP3 OH2 OT -0.834 15.9994 0 + 31029 WT3 6595 TIP3 H1 HT 0.417 1.008 0 + 31030 WT3 6595 TIP3 H2 HT 0.417 1.008 0 + 31031 WT3 6597 TIP3 OH2 OT -0.834 15.9994 0 + 31032 WT3 6597 TIP3 H1 HT 0.417 1.008 0 + 31033 WT3 6597 TIP3 H2 HT 0.417 1.008 0 + 31034 WT3 6601 TIP3 OH2 OT -0.834 15.9994 0 + 31035 WT3 6601 TIP3 H1 HT 0.417 1.008 0 + 31036 WT3 6601 TIP3 H2 HT 0.417 1.008 0 + 31037 WT3 6604 TIP3 OH2 OT -0.834 15.9994 0 + 31038 WT3 6604 TIP3 H1 HT 0.417 1.008 0 + 31039 WT3 6604 TIP3 H2 HT 0.417 1.008 0 + 31040 WT3 6606 TIP3 OH2 OT -0.834 15.9994 0 + 31041 WT3 6606 TIP3 H1 HT 0.417 1.008 0 + 31042 WT3 6606 TIP3 H2 HT 0.417 1.008 0 + 31043 WT3 6613 TIP3 OH2 OT -0.834 15.9994 0 + 31044 WT3 6613 TIP3 H1 HT 0.417 1.008 0 + 31045 WT3 6613 TIP3 H2 HT 0.417 1.008 0 + 31046 WT3 6614 TIP3 OH2 OT -0.834 15.9994 0 + 31047 WT3 6614 TIP3 H1 HT 0.417 1.008 0 + 31048 WT3 6614 TIP3 H2 HT 0.417 1.008 0 + 31049 WT3 6615 TIP3 OH2 OT -0.834 15.9994 0 + 31050 WT3 6615 TIP3 H1 HT 0.417 1.008 0 + 31051 WT3 6615 TIP3 H2 HT 0.417 1.008 0 + 31052 WT3 6620 TIP3 OH2 OT -0.834 15.9994 0 + 31053 WT3 6620 TIP3 H1 HT 0.417 1.008 0 + 31054 WT3 6620 TIP3 H2 HT 0.417 1.008 0 + 31055 WT3 6621 TIP3 OH2 OT -0.834 15.9994 0 + 31056 WT3 6621 TIP3 H1 HT 0.417 1.008 0 + 31057 WT3 6621 TIP3 H2 HT 0.417 1.008 0 + 31058 WT3 6622 TIP3 OH2 OT -0.834 15.9994 0 + 31059 WT3 6622 TIP3 H1 HT 0.417 1.008 0 + 31060 WT3 6622 TIP3 H2 HT 0.417 1.008 0 + 31061 WT3 6625 TIP3 OH2 OT -0.834 15.9994 0 + 31062 WT3 6625 TIP3 H1 HT 0.417 1.008 0 + 31063 WT3 6625 TIP3 H2 HT 0.417 1.008 0 + 31064 WT3 6627 TIP3 OH2 OT -0.834 15.9994 0 + 31065 WT3 6627 TIP3 H1 HT 0.417 1.008 0 + 31066 WT3 6627 TIP3 H2 HT 0.417 1.008 0 + 31067 WT3 6629 TIP3 OH2 OT -0.834 15.9994 0 + 31068 WT3 6629 TIP3 H1 HT 0.417 1.008 0 + 31069 WT3 6629 TIP3 H2 HT 0.417 1.008 0 + 31070 WT3 6634 TIP3 OH2 OT -0.834 15.9994 0 + 31071 WT3 6634 TIP3 H1 HT 0.417 1.008 0 + 31072 WT3 6634 TIP3 H2 HT 0.417 1.008 0 + 31073 WT3 6639 TIP3 OH2 OT -0.834 15.9994 0 + 31074 WT3 6639 TIP3 H1 HT 0.417 1.008 0 + 31075 WT3 6639 TIP3 H2 HT 0.417 1.008 0 + 31076 WT3 6643 TIP3 OH2 OT -0.834 15.9994 0 + 31077 WT3 6643 TIP3 H1 HT 0.417 1.008 0 + 31078 WT3 6643 TIP3 H2 HT 0.417 1.008 0 + 31079 WT3 6650 TIP3 OH2 OT -0.834 15.9994 0 + 31080 WT3 6650 TIP3 H1 HT 0.417 1.008 0 + 31081 WT3 6650 TIP3 H2 HT 0.417 1.008 0 + 31082 WT3 6658 TIP3 OH2 OT -0.834 15.9994 0 + 31083 WT3 6658 TIP3 H1 HT 0.417 1.008 0 + 31084 WT3 6658 TIP3 H2 HT 0.417 1.008 0 + 31085 WT3 6659 TIP3 OH2 OT -0.834 15.9994 0 + 31086 WT3 6659 TIP3 H1 HT 0.417 1.008 0 + 31087 WT3 6659 TIP3 H2 HT 0.417 1.008 0 + 31088 WT3 6662 TIP3 OH2 OT -0.834 15.9994 0 + 31089 WT3 6662 TIP3 H1 HT 0.417 1.008 0 + 31090 WT3 6662 TIP3 H2 HT 0.417 1.008 0 + 31091 WT3 6667 TIP3 OH2 OT -0.834 15.9994 0 + 31092 WT3 6667 TIP3 H1 HT 0.417 1.008 0 + 31093 WT3 6667 TIP3 H2 HT 0.417 1.008 0 + 31094 WT3 6689 TIP3 OH2 OT -0.834 15.9994 0 + 31095 WT3 6689 TIP3 H1 HT 0.417 1.008 0 + 31096 WT3 6689 TIP3 H2 HT 0.417 1.008 0 + 31097 WT3 6690 TIP3 OH2 OT -0.834 15.9994 0 + 31098 WT3 6690 TIP3 H1 HT 0.417 1.008 0 + 31099 WT3 6690 TIP3 H2 HT 0.417 1.008 0 + 31100 WT3 6700 TIP3 OH2 OT -0.834 15.9994 0 + 31101 WT3 6700 TIP3 H1 HT 0.417 1.008 0 + 31102 WT3 6700 TIP3 H2 HT 0.417 1.008 0 + 31103 WT3 6707 TIP3 OH2 OT -0.834 15.9994 0 + 31104 WT3 6707 TIP3 H1 HT 0.417 1.008 0 + 31105 WT3 6707 TIP3 H2 HT 0.417 1.008 0 + 31106 WT3 6714 TIP3 OH2 OT -0.834 15.9994 0 + 31107 WT3 6714 TIP3 H1 HT 0.417 1.008 0 + 31108 WT3 6714 TIP3 H2 HT 0.417 1.008 0 + 31109 WT3 6725 TIP3 OH2 OT -0.834 15.9994 0 + 31110 WT3 6725 TIP3 H1 HT 0.417 1.008 0 + 31111 WT3 6725 TIP3 H2 HT 0.417 1.008 0 + 31112 WT3 6727 TIP3 OH2 OT -0.834 15.9994 0 + 31113 WT3 6727 TIP3 H1 HT 0.417 1.008 0 + 31114 WT3 6727 TIP3 H2 HT 0.417 1.008 0 + 31115 WT3 6733 TIP3 OH2 OT -0.834 15.9994 0 + 31116 WT3 6733 TIP3 H1 HT 0.417 1.008 0 + 31117 WT3 6733 TIP3 H2 HT 0.417 1.008 0 + 31118 WT3 6754 TIP3 OH2 OT -0.834 15.9994 0 + 31119 WT3 6754 TIP3 H1 HT 0.417 1.008 0 + 31120 WT3 6754 TIP3 H2 HT 0.417 1.008 0 + 31121 WT3 6777 TIP3 OH2 OT -0.834 15.9994 0 + 31122 WT3 6777 TIP3 H1 HT 0.417 1.008 0 + 31123 WT3 6777 TIP3 H2 HT 0.417 1.008 0 + 31124 WT3 6952 TIP3 OH2 OT -0.834 15.9994 0 + 31125 WT3 6952 TIP3 H1 HT 0.417 1.008 0 + 31126 WT3 6952 TIP3 H2 HT 0.417 1.008 0 + 31127 WT3 6955 TIP3 OH2 OT -0.834 15.9994 0 + 31128 WT3 6955 TIP3 H1 HT 0.417 1.008 0 + 31129 WT3 6955 TIP3 H2 HT 0.417 1.008 0 + 31130 WT3 6975 TIP3 OH2 OT -0.834 15.9994 0 + 31131 WT3 6975 TIP3 H1 HT 0.417 1.008 0 + 31132 WT3 6975 TIP3 H2 HT 0.417 1.008 0 + 31133 WT3 6976 TIP3 OH2 OT -0.834 15.9994 0 + 31134 WT3 6976 TIP3 H1 HT 0.417 1.008 0 + 31135 WT3 6976 TIP3 H2 HT 0.417 1.008 0 + 31136 WT3 6988 TIP3 OH2 OT -0.834 15.9994 0 + 31137 WT3 6988 TIP3 H1 HT 0.417 1.008 0 + 31138 WT3 6988 TIP3 H2 HT 0.417 1.008 0 + 31139 WT3 6994 TIP3 OH2 OT -0.834 15.9994 0 + 31140 WT3 6994 TIP3 H1 HT 0.417 1.008 0 + 31141 WT3 6994 TIP3 H2 HT 0.417 1.008 0 + 31142 WT3 7001 TIP3 OH2 OT -0.834 15.9994 0 + 31143 WT3 7001 TIP3 H1 HT 0.417 1.008 0 + 31144 WT3 7001 TIP3 H2 HT 0.417 1.008 0 + 31145 WT3 7003 TIP3 OH2 OT -0.834 15.9994 0 + 31146 WT3 7003 TIP3 H1 HT 0.417 1.008 0 + 31147 WT3 7003 TIP3 H2 HT 0.417 1.008 0 + 31148 WT3 7016 TIP3 OH2 OT -0.834 15.9994 0 + 31149 WT3 7016 TIP3 H1 HT 0.417 1.008 0 + 31150 WT3 7016 TIP3 H2 HT 0.417 1.008 0 + 31151 WT3 7017 TIP3 OH2 OT -0.834 15.9994 0 + 31152 WT3 7017 TIP3 H1 HT 0.417 1.008 0 + 31153 WT3 7017 TIP3 H2 HT 0.417 1.008 0 + 31154 WT3 7020 TIP3 OH2 OT -0.834 15.9994 0 + 31155 WT3 7020 TIP3 H1 HT 0.417 1.008 0 + 31156 WT3 7020 TIP3 H2 HT 0.417 1.008 0 + 31157 WT3 7023 TIP3 OH2 OT -0.834 15.9994 0 + 31158 WT3 7023 TIP3 H1 HT 0.417 1.008 0 + 31159 WT3 7023 TIP3 H2 HT 0.417 1.008 0 + 31160 WT3 7027 TIP3 OH2 OT -0.834 15.9994 0 + 31161 WT3 7027 TIP3 H1 HT 0.417 1.008 0 + 31162 WT3 7027 TIP3 H2 HT 0.417 1.008 0 + 31163 WT3 7029 TIP3 OH2 OT -0.834 15.9994 0 + 31164 WT3 7029 TIP3 H1 HT 0.417 1.008 0 + 31165 WT3 7029 TIP3 H2 HT 0.417 1.008 0 + 31166 WT3 7043 TIP3 OH2 OT -0.834 15.9994 0 + 31167 WT3 7043 TIP3 H1 HT 0.417 1.008 0 + 31168 WT3 7043 TIP3 H2 HT 0.417 1.008 0 + 31169 WT3 7046 TIP3 OH2 OT -0.834 15.9994 0 + 31170 WT3 7046 TIP3 H1 HT 0.417 1.008 0 + 31171 WT3 7046 TIP3 H2 HT 0.417 1.008 0 + 31172 WT3 7048 TIP3 OH2 OT -0.834 15.9994 0 + 31173 WT3 7048 TIP3 H1 HT 0.417 1.008 0 + 31174 WT3 7048 TIP3 H2 HT 0.417 1.008 0 + 31175 WT3 7051 TIP3 OH2 OT -0.834 15.9994 0 + 31176 WT3 7051 TIP3 H1 HT 0.417 1.008 0 + 31177 WT3 7051 TIP3 H2 HT 0.417 1.008 0 + 31178 WT3 7053 TIP3 OH2 OT -0.834 15.9994 0 + 31179 WT3 7053 TIP3 H1 HT 0.417 1.008 0 + 31180 WT3 7053 TIP3 H2 HT 0.417 1.008 0 + 31181 WT3 7056 TIP3 OH2 OT -0.834 15.9994 0 + 31182 WT3 7056 TIP3 H1 HT 0.417 1.008 0 + 31183 WT3 7056 TIP3 H2 HT 0.417 1.008 0 + 31184 WT3 7060 TIP3 OH2 OT -0.834 15.9994 0 + 31185 WT3 7060 TIP3 H1 HT 0.417 1.008 0 + 31186 WT3 7060 TIP3 H2 HT 0.417 1.008 0 + 31187 WT3 7065 TIP3 OH2 OT -0.834 15.9994 0 + 31188 WT3 7065 TIP3 H1 HT 0.417 1.008 0 + 31189 WT3 7065 TIP3 H2 HT 0.417 1.008 0 + 31190 WT3 7067 TIP3 OH2 OT -0.834 15.9994 0 + 31191 WT3 7067 TIP3 H1 HT 0.417 1.008 0 + 31192 WT3 7067 TIP3 H2 HT 0.417 1.008 0 + 31193 WT3 7069 TIP3 OH2 OT -0.834 15.9994 0 + 31194 WT3 7069 TIP3 H1 HT 0.417 1.008 0 + 31195 WT3 7069 TIP3 H2 HT 0.417 1.008 0 + 31196 WT3 7074 TIP3 OH2 OT -0.834 15.9994 0 + 31197 WT3 7074 TIP3 H1 HT 0.417 1.008 0 + 31198 WT3 7074 TIP3 H2 HT 0.417 1.008 0 + 31199 WT3 7076 TIP3 OH2 OT -0.834 15.9994 0 + 31200 WT3 7076 TIP3 H1 HT 0.417 1.008 0 + 31201 WT3 7076 TIP3 H2 HT 0.417 1.008 0 + 31202 WT3 7077 TIP3 OH2 OT -0.834 15.9994 0 + 31203 WT3 7077 TIP3 H1 HT 0.417 1.008 0 + 31204 WT3 7077 TIP3 H2 HT 0.417 1.008 0 + 31205 WT3 7081 TIP3 OH2 OT -0.834 15.9994 0 + 31206 WT3 7081 TIP3 H1 HT 0.417 1.008 0 + 31207 WT3 7081 TIP3 H2 HT 0.417 1.008 0 + 31208 WT3 7083 TIP3 OH2 OT -0.834 15.9994 0 + 31209 WT3 7083 TIP3 H1 HT 0.417 1.008 0 + 31210 WT3 7083 TIP3 H2 HT 0.417 1.008 0 + 31211 WT3 7089 TIP3 OH2 OT -0.834 15.9994 0 + 31212 WT3 7089 TIP3 H1 HT 0.417 1.008 0 + 31213 WT3 7089 TIP3 H2 HT 0.417 1.008 0 + 31214 WT3 7092 TIP3 OH2 OT -0.834 15.9994 0 + 31215 WT3 7092 TIP3 H1 HT 0.417 1.008 0 + 31216 WT3 7092 TIP3 H2 HT 0.417 1.008 0 + 31217 WT3 7103 TIP3 OH2 OT -0.834 15.9994 0 + 31218 WT3 7103 TIP3 H1 HT 0.417 1.008 0 + 31219 WT3 7103 TIP3 H2 HT 0.417 1.008 0 + 31220 WT3 7105 TIP3 OH2 OT -0.834 15.9994 0 + 31221 WT3 7105 TIP3 H1 HT 0.417 1.008 0 + 31222 WT3 7105 TIP3 H2 HT 0.417 1.008 0 + 31223 WT3 7106 TIP3 OH2 OT -0.834 15.9994 0 + 31224 WT3 7106 TIP3 H1 HT 0.417 1.008 0 + 31225 WT3 7106 TIP3 H2 HT 0.417 1.008 0 + 31226 WT3 7112 TIP3 OH2 OT -0.834 15.9994 0 + 31227 WT3 7112 TIP3 H1 HT 0.417 1.008 0 + 31228 WT3 7112 TIP3 H2 HT 0.417 1.008 0 + 31229 WT3 7119 TIP3 OH2 OT -0.834 15.9994 0 + 31230 WT3 7119 TIP3 H1 HT 0.417 1.008 0 + 31231 WT3 7119 TIP3 H2 HT 0.417 1.008 0 + 31232 WT3 7120 TIP3 OH2 OT -0.834 15.9994 0 + 31233 WT3 7120 TIP3 H1 HT 0.417 1.008 0 + 31234 WT3 7120 TIP3 H2 HT 0.417 1.008 0 + 31235 WT3 7122 TIP3 OH2 OT -0.834 15.9994 0 + 31236 WT3 7122 TIP3 H1 HT 0.417 1.008 0 + 31237 WT3 7122 TIP3 H2 HT 0.417 1.008 0 + 31238 WT3 7129 TIP3 OH2 OT -0.834 15.9994 0 + 31239 WT3 7129 TIP3 H1 HT 0.417 1.008 0 + 31240 WT3 7129 TIP3 H2 HT 0.417 1.008 0 + 31241 WT3 7131 TIP3 OH2 OT -0.834 15.9994 0 + 31242 WT3 7131 TIP3 H1 HT 0.417 1.008 0 + 31243 WT3 7131 TIP3 H2 HT 0.417 1.008 0 + 31244 WT3 7132 TIP3 OH2 OT -0.834 15.9994 0 + 31245 WT3 7132 TIP3 H1 HT 0.417 1.008 0 + 31246 WT3 7132 TIP3 H2 HT 0.417 1.008 0 + 31247 WT3 7136 TIP3 OH2 OT -0.834 15.9994 0 + 31248 WT3 7136 TIP3 H1 HT 0.417 1.008 0 + 31249 WT3 7136 TIP3 H2 HT 0.417 1.008 0 + 31250 WT3 7137 TIP3 OH2 OT -0.834 15.9994 0 + 31251 WT3 7137 TIP3 H1 HT 0.417 1.008 0 + 31252 WT3 7137 TIP3 H2 HT 0.417 1.008 0 + 31253 WT3 7176 TIP3 OH2 OT -0.834 15.9994 0 + 31254 WT3 7176 TIP3 H1 HT 0.417 1.008 0 + 31255 WT3 7176 TIP3 H2 HT 0.417 1.008 0 + 31256 WT3 7398 TIP3 OH2 OT -0.834 15.9994 0 + 31257 WT3 7398 TIP3 H1 HT 0.417 1.008 0 + 31258 WT3 7398 TIP3 H2 HT 0.417 1.008 0 + 31259 WT3 7415 TIP3 OH2 OT -0.834 15.9994 0 + 31260 WT3 7415 TIP3 H1 HT 0.417 1.008 0 + 31261 WT3 7415 TIP3 H2 HT 0.417 1.008 0 + 31262 WT3 7418 TIP3 OH2 OT -0.834 15.9994 0 + 31263 WT3 7418 TIP3 H1 HT 0.417 1.008 0 + 31264 WT3 7418 TIP3 H2 HT 0.417 1.008 0 + 31265 WT3 7431 TIP3 OH2 OT -0.834 15.9994 0 + 31266 WT3 7431 TIP3 H1 HT 0.417 1.008 0 + 31267 WT3 7431 TIP3 H2 HT 0.417 1.008 0 + 31268 WT3 7437 TIP3 OH2 OT -0.834 15.9994 0 + 31269 WT3 7437 TIP3 H1 HT 0.417 1.008 0 + 31270 WT3 7437 TIP3 H2 HT 0.417 1.008 0 + 31271 WT3 7439 TIP3 OH2 OT -0.834 15.9994 0 + 31272 WT3 7439 TIP3 H1 HT 0.417 1.008 0 + 31273 WT3 7439 TIP3 H2 HT 0.417 1.008 0 + 31274 WT3 7458 TIP3 OH2 OT -0.834 15.9994 0 + 31275 WT3 7458 TIP3 H1 HT 0.417 1.008 0 + 31276 WT3 7458 TIP3 H2 HT 0.417 1.008 0 + 31277 WT3 7461 TIP3 OH2 OT -0.834 15.9994 0 + 31278 WT3 7461 TIP3 H1 HT 0.417 1.008 0 + 31279 WT3 7461 TIP3 H2 HT 0.417 1.008 0 + 31280 WT3 7471 TIP3 OH2 OT -0.834 15.9994 0 + 31281 WT3 7471 TIP3 H1 HT 0.417 1.008 0 + 31282 WT3 7471 TIP3 H2 HT 0.417 1.008 0 + 31283 WT3 7472 TIP3 OH2 OT -0.834 15.9994 0 + 31284 WT3 7472 TIP3 H1 HT 0.417 1.008 0 + 31285 WT3 7472 TIP3 H2 HT 0.417 1.008 0 + 31286 WT3 7473 TIP3 OH2 OT -0.834 15.9994 0 + 31287 WT3 7473 TIP3 H1 HT 0.417 1.008 0 + 31288 WT3 7473 TIP3 H2 HT 0.417 1.008 0 + 31289 WT3 7479 TIP3 OH2 OT -0.834 15.9994 0 + 31290 WT3 7479 TIP3 H1 HT 0.417 1.008 0 + 31291 WT3 7479 TIP3 H2 HT 0.417 1.008 0 + 31292 WT3 7481 TIP3 OH2 OT -0.834 15.9994 0 + 31293 WT3 7481 TIP3 H1 HT 0.417 1.008 0 + 31294 WT3 7481 TIP3 H2 HT 0.417 1.008 0 + 31295 WT3 7490 TIP3 OH2 OT -0.834 15.9994 0 + 31296 WT3 7490 TIP3 H1 HT 0.417 1.008 0 + 31297 WT3 7490 TIP3 H2 HT 0.417 1.008 0 + 31298 WT3 7492 TIP3 OH2 OT -0.834 15.9994 0 + 31299 WT3 7492 TIP3 H1 HT 0.417 1.008 0 + 31300 WT3 7492 TIP3 H2 HT 0.417 1.008 0 + 31301 WT3 7497 TIP3 OH2 OT -0.834 15.9994 0 + 31302 WT3 7497 TIP3 H1 HT 0.417 1.008 0 + 31303 WT3 7497 TIP3 H2 HT 0.417 1.008 0 + 31304 WT3 7501 TIP3 OH2 OT -0.834 15.9994 0 + 31305 WT3 7501 TIP3 H1 HT 0.417 1.008 0 + 31306 WT3 7501 TIP3 H2 HT 0.417 1.008 0 + 31307 WT3 7504 TIP3 OH2 OT -0.834 15.9994 0 + 31308 WT3 7504 TIP3 H1 HT 0.417 1.008 0 + 31309 WT3 7504 TIP3 H2 HT 0.417 1.008 0 + 31310 WT3 7505 TIP3 OH2 OT -0.834 15.9994 0 + 31311 WT3 7505 TIP3 H1 HT 0.417 1.008 0 + 31312 WT3 7505 TIP3 H2 HT 0.417 1.008 0 + 31313 WT3 7506 TIP3 OH2 OT -0.834 15.9994 0 + 31314 WT3 7506 TIP3 H1 HT 0.417 1.008 0 + 31315 WT3 7506 TIP3 H2 HT 0.417 1.008 0 + 31316 WT3 7507 TIP3 OH2 OT -0.834 15.9994 0 + 31317 WT3 7507 TIP3 H1 HT 0.417 1.008 0 + 31318 WT3 7507 TIP3 H2 HT 0.417 1.008 0 + 31319 WT3 7508 TIP3 OH2 OT -0.834 15.9994 0 + 31320 WT3 7508 TIP3 H1 HT 0.417 1.008 0 + 31321 WT3 7508 TIP3 H2 HT 0.417 1.008 0 + 31322 WT3 7509 TIP3 OH2 OT -0.834 15.9994 0 + 31323 WT3 7509 TIP3 H1 HT 0.417 1.008 0 + 31324 WT3 7509 TIP3 H2 HT 0.417 1.008 0 + 31325 WT3 7511 TIP3 OH2 OT -0.834 15.9994 0 + 31326 WT3 7511 TIP3 H1 HT 0.417 1.008 0 + 31327 WT3 7511 TIP3 H2 HT 0.417 1.008 0 + 31328 WT3 7513 TIP3 OH2 OT -0.834 15.9994 0 + 31329 WT3 7513 TIP3 H1 HT 0.417 1.008 0 + 31330 WT3 7513 TIP3 H2 HT 0.417 1.008 0 + 31331 WT3 7516 TIP3 OH2 OT -0.834 15.9994 0 + 31332 WT3 7516 TIP3 H1 HT 0.417 1.008 0 + 31333 WT3 7516 TIP3 H2 HT 0.417 1.008 0 + 31334 WT3 7526 TIP3 OH2 OT -0.834 15.9994 0 + 31335 WT3 7526 TIP3 H1 HT 0.417 1.008 0 + 31336 WT3 7526 TIP3 H2 HT 0.417 1.008 0 + 31337 WT3 7528 TIP3 OH2 OT -0.834 15.9994 0 + 31338 WT3 7528 TIP3 H1 HT 0.417 1.008 0 + 31339 WT3 7528 TIP3 H2 HT 0.417 1.008 0 + 31340 WT3 7530 TIP3 OH2 OT -0.834 15.9994 0 + 31341 WT3 7530 TIP3 H1 HT 0.417 1.008 0 + 31342 WT3 7530 TIP3 H2 HT 0.417 1.008 0 + 31343 WT3 7540 TIP3 OH2 OT -0.834 15.9994 0 + 31344 WT3 7540 TIP3 H1 HT 0.417 1.008 0 + 31345 WT3 7540 TIP3 H2 HT 0.417 1.008 0 + 31346 WT3 7555 TIP3 OH2 OT -0.834 15.9994 0 + 31347 WT3 7555 TIP3 H1 HT 0.417 1.008 0 + 31348 WT3 7555 TIP3 H2 HT 0.417 1.008 0 + 31349 WT3 7558 TIP3 OH2 OT -0.834 15.9994 0 + 31350 WT3 7558 TIP3 H1 HT 0.417 1.008 0 + 31351 WT3 7558 TIP3 H2 HT 0.417 1.008 0 + 31352 WT3 7564 TIP3 OH2 OT -0.834 15.9994 0 + 31353 WT3 7564 TIP3 H1 HT 0.417 1.008 0 + 31354 WT3 7564 TIP3 H2 HT 0.417 1.008 0 + 31355 WT3 7571 TIP3 OH2 OT -0.834 15.9994 0 + 31356 WT3 7571 TIP3 H1 HT 0.417 1.008 0 + 31357 WT3 7571 TIP3 H2 HT 0.417 1.008 0 + 31358 WT3 7573 TIP3 OH2 OT -0.834 15.9994 0 + 31359 WT3 7573 TIP3 H1 HT 0.417 1.008 0 + 31360 WT3 7573 TIP3 H2 HT 0.417 1.008 0 + 31361 WT3 7575 TIP3 OH2 OT -0.834 15.9994 0 + 31362 WT3 7575 TIP3 H1 HT 0.417 1.008 0 + 31363 WT3 7575 TIP3 H2 HT 0.417 1.008 0 + 31364 WT3 7581 TIP3 OH2 OT -0.834 15.9994 0 + 31365 WT3 7581 TIP3 H1 HT 0.417 1.008 0 + 31366 WT3 7581 TIP3 H2 HT 0.417 1.008 0 + 31367 WT3 7602 TIP3 OH2 OT -0.834 15.9994 0 + 31368 WT3 7602 TIP3 H1 HT 0.417 1.008 0 + 31369 WT3 7602 TIP3 H2 HT 0.417 1.008 0 + 31370 WT3 7608 TIP3 OH2 OT -0.834 15.9994 0 + 31371 WT3 7608 TIP3 H1 HT 0.417 1.008 0 + 31372 WT3 7608 TIP3 H2 HT 0.417 1.008 0 + 31373 WT3 7621 TIP3 OH2 OT -0.834 15.9994 0 + 31374 WT3 7621 TIP3 H1 HT 0.417 1.008 0 + 31375 WT3 7621 TIP3 H2 HT 0.417 1.008 0 + 31376 WT3 7629 TIP3 OH2 OT -0.834 15.9994 0 + 31377 WT3 7629 TIP3 H1 HT 0.417 1.008 0 + 31378 WT3 7629 TIP3 H2 HT 0.417 1.008 0 + 31379 WT3 7707 TIP3 OH2 OT -0.834 15.9994 0 + 31380 WT3 7707 TIP3 H1 HT 0.417 1.008 0 + 31381 WT3 7707 TIP3 H2 HT 0.417 1.008 0 + 31382 WT3 7855 TIP3 OH2 OT -0.834 15.9994 0 + 31383 WT3 7855 TIP3 H1 HT 0.417 1.008 0 + 31384 WT3 7855 TIP3 H2 HT 0.417 1.008 0 + 31385 WT3 7867 TIP3 OH2 OT -0.834 15.9994 0 + 31386 WT3 7867 TIP3 H1 HT 0.417 1.008 0 + 31387 WT3 7867 TIP3 H2 HT 0.417 1.008 0 + 31388 WT3 7869 TIP3 OH2 OT -0.834 15.9994 0 + 31389 WT3 7869 TIP3 H1 HT 0.417 1.008 0 + 31390 WT3 7869 TIP3 H2 HT 0.417 1.008 0 + 31391 WT3 7872 TIP3 OH2 OT -0.834 15.9994 0 + 31392 WT3 7872 TIP3 H1 HT 0.417 1.008 0 + 31393 WT3 7872 TIP3 H2 HT 0.417 1.008 0 + 31394 WT3 7876 TIP3 OH2 OT -0.834 15.9994 0 + 31395 WT3 7876 TIP3 H1 HT 0.417 1.008 0 + 31396 WT3 7876 TIP3 H2 HT 0.417 1.008 0 + 31397 WT3 7883 TIP3 OH2 OT -0.834 15.9994 0 + 31398 WT3 7883 TIP3 H1 HT 0.417 1.008 0 + 31399 WT3 7883 TIP3 H2 HT 0.417 1.008 0 + 31400 WT3 7886 TIP3 OH2 OT -0.834 15.9994 0 + 31401 WT3 7886 TIP3 H1 HT 0.417 1.008 0 + 31402 WT3 7886 TIP3 H2 HT 0.417 1.008 0 + 31403 WT3 7891 TIP3 OH2 OT -0.834 15.9994 0 + 31404 WT3 7891 TIP3 H1 HT 0.417 1.008 0 + 31405 WT3 7891 TIP3 H2 HT 0.417 1.008 0 + 31406 WT3 7894 TIP3 OH2 OT -0.834 15.9994 0 + 31407 WT3 7894 TIP3 H1 HT 0.417 1.008 0 + 31408 WT3 7894 TIP3 H2 HT 0.417 1.008 0 + 31409 WT3 7895 TIP3 OH2 OT -0.834 15.9994 0 + 31410 WT3 7895 TIP3 H1 HT 0.417 1.008 0 + 31411 WT3 7895 TIP3 H2 HT 0.417 1.008 0 + 31412 WT3 7896 TIP3 OH2 OT -0.834 15.9994 0 + 31413 WT3 7896 TIP3 H1 HT 0.417 1.008 0 + 31414 WT3 7896 TIP3 H2 HT 0.417 1.008 0 + 31415 WT3 7902 TIP3 OH2 OT -0.834 15.9994 0 + 31416 WT3 7902 TIP3 H1 HT 0.417 1.008 0 + 31417 WT3 7902 TIP3 H2 HT 0.417 1.008 0 + 31418 WT3 7904 TIP3 OH2 OT -0.834 15.9994 0 + 31419 WT3 7904 TIP3 H1 HT 0.417 1.008 0 + 31420 WT3 7904 TIP3 H2 HT 0.417 1.008 0 + 31421 WT3 7908 TIP3 OH2 OT -0.834 15.9994 0 + 31422 WT3 7908 TIP3 H1 HT 0.417 1.008 0 + 31423 WT3 7908 TIP3 H2 HT 0.417 1.008 0 + 31424 WT3 7923 TIP3 OH2 OT -0.834 15.9994 0 + 31425 WT3 7923 TIP3 H1 HT 0.417 1.008 0 + 31426 WT3 7923 TIP3 H2 HT 0.417 1.008 0 + 31427 WT3 7924 TIP3 OH2 OT -0.834 15.9994 0 + 31428 WT3 7924 TIP3 H1 HT 0.417 1.008 0 + 31429 WT3 7924 TIP3 H2 HT 0.417 1.008 0 + 31430 WT3 7926 TIP3 OH2 OT -0.834 15.9994 0 + 31431 WT3 7926 TIP3 H1 HT 0.417 1.008 0 + 31432 WT3 7926 TIP3 H2 HT 0.417 1.008 0 + 31433 WT3 7927 TIP3 OH2 OT -0.834 15.9994 0 + 31434 WT3 7927 TIP3 H1 HT 0.417 1.008 0 + 31435 WT3 7927 TIP3 H2 HT 0.417 1.008 0 + 31436 WT3 7929 TIP3 OH2 OT -0.834 15.9994 0 + 31437 WT3 7929 TIP3 H1 HT 0.417 1.008 0 + 31438 WT3 7929 TIP3 H2 HT 0.417 1.008 0 + 31439 WT3 7930 TIP3 OH2 OT -0.834 15.9994 0 + 31440 WT3 7930 TIP3 H1 HT 0.417 1.008 0 + 31441 WT3 7930 TIP3 H2 HT 0.417 1.008 0 + 31442 WT3 7931 TIP3 OH2 OT -0.834 15.9994 0 + 31443 WT3 7931 TIP3 H1 HT 0.417 1.008 0 + 31444 WT3 7931 TIP3 H2 HT 0.417 1.008 0 + 31445 WT3 7933 TIP3 OH2 OT -0.834 15.9994 0 + 31446 WT3 7933 TIP3 H1 HT 0.417 1.008 0 + 31447 WT3 7933 TIP3 H2 HT 0.417 1.008 0 + 31448 WT3 7937 TIP3 OH2 OT -0.834 15.9994 0 + 31449 WT3 7937 TIP3 H1 HT 0.417 1.008 0 + 31450 WT3 7937 TIP3 H2 HT 0.417 1.008 0 + 31451 WT3 7938 TIP3 OH2 OT -0.834 15.9994 0 + 31452 WT3 7938 TIP3 H1 HT 0.417 1.008 0 + 31453 WT3 7938 TIP3 H2 HT 0.417 1.008 0 + 31454 WT3 7941 TIP3 OH2 OT -0.834 15.9994 0 + 31455 WT3 7941 TIP3 H1 HT 0.417 1.008 0 + 31456 WT3 7941 TIP3 H2 HT 0.417 1.008 0 + 31457 WT3 7945 TIP3 OH2 OT -0.834 15.9994 0 + 31458 WT3 7945 TIP3 H1 HT 0.417 1.008 0 + 31459 WT3 7945 TIP3 H2 HT 0.417 1.008 0 + 31460 WT3 7951 TIP3 OH2 OT -0.834 15.9994 0 + 31461 WT3 7951 TIP3 H1 HT 0.417 1.008 0 + 31462 WT3 7951 TIP3 H2 HT 0.417 1.008 0 + 31463 WT3 7955 TIP3 OH2 OT -0.834 15.9994 0 + 31464 WT3 7955 TIP3 H1 HT 0.417 1.008 0 + 31465 WT3 7955 TIP3 H2 HT 0.417 1.008 0 + 31466 WT3 7961 TIP3 OH2 OT -0.834 15.9994 0 + 31467 WT3 7961 TIP3 H1 HT 0.417 1.008 0 + 31468 WT3 7961 TIP3 H2 HT 0.417 1.008 0 + 31469 WT3 7962 TIP3 OH2 OT -0.834 15.9994 0 + 31470 WT3 7962 TIP3 H1 HT 0.417 1.008 0 + 31471 WT3 7962 TIP3 H2 HT 0.417 1.008 0 + 31472 WT3 7965 TIP3 OH2 OT -0.834 15.9994 0 + 31473 WT3 7965 TIP3 H1 HT 0.417 1.008 0 + 31474 WT3 7965 TIP3 H2 HT 0.417 1.008 0 + 31475 WT3 7966 TIP3 OH2 OT -0.834 15.9994 0 + 31476 WT3 7966 TIP3 H1 HT 0.417 1.008 0 + 31477 WT3 7966 TIP3 H2 HT 0.417 1.008 0 + 31478 WT3 7978 TIP3 OH2 OT -0.834 15.9994 0 + 31479 WT3 7978 TIP3 H1 HT 0.417 1.008 0 + 31480 WT3 7978 TIP3 H2 HT 0.417 1.008 0 + 31481 WT3 7992 TIP3 OH2 OT -0.834 15.9994 0 + 31482 WT3 7992 TIP3 H1 HT 0.417 1.008 0 + 31483 WT3 7992 TIP3 H2 HT 0.417 1.008 0 + 31484 WT3 8005 TIP3 OH2 OT -0.834 15.9994 0 + 31485 WT3 8005 TIP3 H1 HT 0.417 1.008 0 + 31486 WT3 8005 TIP3 H2 HT 0.417 1.008 0 + 31487 WT3 8006 TIP3 OH2 OT -0.834 15.9994 0 + 31488 WT3 8006 TIP3 H1 HT 0.417 1.008 0 + 31489 WT3 8006 TIP3 H2 HT 0.417 1.008 0 + 31490 WT3 8009 TIP3 OH2 OT -0.834 15.9994 0 + 31491 WT3 8009 TIP3 H1 HT 0.417 1.008 0 + 31492 WT3 8009 TIP3 H2 HT 0.417 1.008 0 + 31493 WT3 8022 TIP3 OH2 OT -0.834 15.9994 0 + 31494 WT3 8022 TIP3 H1 HT 0.417 1.008 0 + 31495 WT3 8022 TIP3 H2 HT 0.417 1.008 0 + 31496 WT3 8034 TIP3 OH2 OT -0.834 15.9994 0 + 31497 WT3 8034 TIP3 H1 HT 0.417 1.008 0 + 31498 WT3 8034 TIP3 H2 HT 0.417 1.008 0 + 31499 WT3 8037 TIP3 OH2 OT -0.834 15.9994 0 + 31500 WT3 8037 TIP3 H1 HT 0.417 1.008 0 + 31501 WT3 8037 TIP3 H2 HT 0.417 1.008 0 + 31502 WT3 8039 TIP3 OH2 OT -0.834 15.9994 0 + 31503 WT3 8039 TIP3 H1 HT 0.417 1.008 0 + 31504 WT3 8039 TIP3 H2 HT 0.417 1.008 0 + 31505 WT3 8047 TIP3 OH2 OT -0.834 15.9994 0 + 31506 WT3 8047 TIP3 H1 HT 0.417 1.008 0 + 31507 WT3 8047 TIP3 H2 HT 0.417 1.008 0 + 31508 WT3 8056 TIP3 OH2 OT -0.834 15.9994 0 + 31509 WT3 8056 TIP3 H1 HT 0.417 1.008 0 + 31510 WT3 8056 TIP3 H2 HT 0.417 1.008 0 + 31511 WT3 8270 TIP3 OH2 OT -0.834 15.9994 0 + 31512 WT3 8270 TIP3 H1 HT 0.417 1.008 0 + 31513 WT3 8270 TIP3 H2 HT 0.417 1.008 0 + 31514 WT3 8290 TIP3 OH2 OT -0.834 15.9994 0 + 31515 WT3 8290 TIP3 H1 HT 0.417 1.008 0 + 31516 WT3 8290 TIP3 H2 HT 0.417 1.008 0 + 31517 WT3 8309 TIP3 OH2 OT -0.834 15.9994 0 + 31518 WT3 8309 TIP3 H1 HT 0.417 1.008 0 + 31519 WT3 8309 TIP3 H2 HT 0.417 1.008 0 + 31520 WT3 8319 TIP3 OH2 OT -0.834 15.9994 0 + 31521 WT3 8319 TIP3 H1 HT 0.417 1.008 0 + 31522 WT3 8319 TIP3 H2 HT 0.417 1.008 0 + 31523 WT3 8324 TIP3 OH2 OT -0.834 15.9994 0 + 31524 WT3 8324 TIP3 H1 HT 0.417 1.008 0 + 31525 WT3 8324 TIP3 H2 HT 0.417 1.008 0 + 31526 WT3 8326 TIP3 OH2 OT -0.834 15.9994 0 + 31527 WT3 8326 TIP3 H1 HT 0.417 1.008 0 + 31528 WT3 8326 TIP3 H2 HT 0.417 1.008 0 + 31529 WT3 8327 TIP3 OH2 OT -0.834 15.9994 0 + 31530 WT3 8327 TIP3 H1 HT 0.417 1.008 0 + 31531 WT3 8327 TIP3 H2 HT 0.417 1.008 0 + 31532 WT3 8339 TIP3 OH2 OT -0.834 15.9994 0 + 31533 WT3 8339 TIP3 H1 HT 0.417 1.008 0 + 31534 WT3 8339 TIP3 H2 HT 0.417 1.008 0 + 31535 WT3 8355 TIP3 OH2 OT -0.834 15.9994 0 + 31536 WT3 8355 TIP3 H1 HT 0.417 1.008 0 + 31537 WT3 8355 TIP3 H2 HT 0.417 1.008 0 + 31538 WT3 8369 TIP3 OH2 OT -0.834 15.9994 0 + 31539 WT3 8369 TIP3 H1 HT 0.417 1.008 0 + 31540 WT3 8369 TIP3 H2 HT 0.417 1.008 0 + 31541 WT3 8370 TIP3 OH2 OT -0.834 15.9994 0 + 31542 WT3 8370 TIP3 H1 HT 0.417 1.008 0 + 31543 WT3 8370 TIP3 H2 HT 0.417 1.008 0 + 31544 WT3 8372 TIP3 OH2 OT -0.834 15.9994 0 + 31545 WT3 8372 TIP3 H1 HT 0.417 1.008 0 + 31546 WT3 8372 TIP3 H2 HT 0.417 1.008 0 + 31547 WT3 8377 TIP3 OH2 OT -0.834 15.9994 0 + 31548 WT3 8377 TIP3 H1 HT 0.417 1.008 0 + 31549 WT3 8377 TIP3 H2 HT 0.417 1.008 0 + 31550 WT3 8384 TIP3 OH2 OT -0.834 15.9994 0 + 31551 WT3 8384 TIP3 H1 HT 0.417 1.008 0 + 31552 WT3 8384 TIP3 H2 HT 0.417 1.008 0 + 31553 WT3 8396 TIP3 OH2 OT -0.834 15.9994 0 + 31554 WT3 8396 TIP3 H1 HT 0.417 1.008 0 + 31555 WT3 8396 TIP3 H2 HT 0.417 1.008 0 + 31556 WT3 8402 TIP3 OH2 OT -0.834 15.9994 0 + 31557 WT3 8402 TIP3 H1 HT 0.417 1.008 0 + 31558 WT3 8402 TIP3 H2 HT 0.417 1.008 0 + 31559 WT3 8408 TIP3 OH2 OT -0.834 15.9994 0 + 31560 WT3 8408 TIP3 H1 HT 0.417 1.008 0 + 31561 WT3 8408 TIP3 H2 HT 0.417 1.008 0 + 31562 WT3 8411 TIP3 OH2 OT -0.834 15.9994 0 + 31563 WT3 8411 TIP3 H1 HT 0.417 1.008 0 + 31564 WT3 8411 TIP3 H2 HT 0.417 1.008 0 + 31565 WT3 8412 TIP3 OH2 OT -0.834 15.9994 0 + 31566 WT3 8412 TIP3 H1 HT 0.417 1.008 0 + 31567 WT3 8412 TIP3 H2 HT 0.417 1.008 0 + 31568 WT3 8413 TIP3 OH2 OT -0.834 15.9994 0 + 31569 WT3 8413 TIP3 H1 HT 0.417 1.008 0 + 31570 WT3 8413 TIP3 H2 HT 0.417 1.008 0 + 31571 WT3 8416 TIP3 OH2 OT -0.834 15.9994 0 + 31572 WT3 8416 TIP3 H1 HT 0.417 1.008 0 + 31573 WT3 8416 TIP3 H2 HT 0.417 1.008 0 + 31574 WT3 8421 TIP3 OH2 OT -0.834 15.9994 0 + 31575 WT3 8421 TIP3 H1 HT 0.417 1.008 0 + 31576 WT3 8421 TIP3 H2 HT 0.417 1.008 0 + 31577 WT3 8423 TIP3 OH2 OT -0.834 15.9994 0 + 31578 WT3 8423 TIP3 H1 HT 0.417 1.008 0 + 31579 WT3 8423 TIP3 H2 HT 0.417 1.008 0 + 31580 WT3 8425 TIP3 OH2 OT -0.834 15.9994 0 + 31581 WT3 8425 TIP3 H1 HT 0.417 1.008 0 + 31582 WT3 8425 TIP3 H2 HT 0.417 1.008 0 + 31583 WT3 8431 TIP3 OH2 OT -0.834 15.9994 0 + 31584 WT3 8431 TIP3 H1 HT 0.417 1.008 0 + 31585 WT3 8431 TIP3 H2 HT 0.417 1.008 0 + 31586 WT3 8434 TIP3 OH2 OT -0.834 15.9994 0 + 31587 WT3 8434 TIP3 H1 HT 0.417 1.008 0 + 31588 WT3 8434 TIP3 H2 HT 0.417 1.008 0 + 31589 WT3 8439 TIP3 OH2 OT -0.834 15.9994 0 + 31590 WT3 8439 TIP3 H1 HT 0.417 1.008 0 + 31591 WT3 8439 TIP3 H2 HT 0.417 1.008 0 + 31592 WT3 8446 TIP3 OH2 OT -0.834 15.9994 0 + 31593 WT3 8446 TIP3 H1 HT 0.417 1.008 0 + 31594 WT3 8446 TIP3 H2 HT 0.417 1.008 0 + 31595 WT3 8447 TIP3 OH2 OT -0.834 15.9994 0 + 31596 WT3 8447 TIP3 H1 HT 0.417 1.008 0 + 31597 WT3 8447 TIP3 H2 HT 0.417 1.008 0 + 31598 WT3 8450 TIP3 OH2 OT -0.834 15.9994 0 + 31599 WT3 8450 TIP3 H1 HT 0.417 1.008 0 + 31600 WT3 8450 TIP3 H2 HT 0.417 1.008 0 + 31601 WT3 8509 TIP3 OH2 OT -0.834 15.9994 0 + 31602 WT3 8509 TIP3 H1 HT 0.417 1.008 0 + 31603 WT3 8509 TIP3 H2 HT 0.417 1.008 0 + 31604 WT3 8514 TIP3 OH2 OT -0.834 15.9994 0 + 31605 WT3 8514 TIP3 H1 HT 0.417 1.008 0 + 31606 WT3 8514 TIP3 H2 HT 0.417 1.008 0 + 31607 WT3 8762 TIP3 OH2 OT -0.834 15.9994 0 + 31608 WT3 8762 TIP3 H1 HT 0.417 1.008 0 + 31609 WT3 8762 TIP3 H2 HT 0.417 1.008 0 + 31610 WT3 8779 TIP3 OH2 OT -0.834 15.9994 0 + 31611 WT3 8779 TIP3 H1 HT 0.417 1.008 0 + 31612 WT3 8779 TIP3 H2 HT 0.417 1.008 0 + 31613 WT3 8790 TIP3 OH2 OT -0.834 15.9994 0 + 31614 WT3 8790 TIP3 H1 HT 0.417 1.008 0 + 31615 WT3 8790 TIP3 H2 HT 0.417 1.008 0 + 31616 WT3 8792 TIP3 OH2 OT -0.834 15.9994 0 + 31617 WT3 8792 TIP3 H1 HT 0.417 1.008 0 + 31618 WT3 8792 TIP3 H2 HT 0.417 1.008 0 + 31619 WT3 8802 TIP3 OH2 OT -0.834 15.9994 0 + 31620 WT3 8802 TIP3 H1 HT 0.417 1.008 0 + 31621 WT3 8802 TIP3 H2 HT 0.417 1.008 0 + 31622 WT3 8803 TIP3 OH2 OT -0.834 15.9994 0 + 31623 WT3 8803 TIP3 H1 HT 0.417 1.008 0 + 31624 WT3 8803 TIP3 H2 HT 0.417 1.008 0 + 31625 WT3 8807 TIP3 OH2 OT -0.834 15.9994 0 + 31626 WT3 8807 TIP3 H1 HT 0.417 1.008 0 + 31627 WT3 8807 TIP3 H2 HT 0.417 1.008 0 + 31628 WT3 8820 TIP3 OH2 OT -0.834 15.9994 0 + 31629 WT3 8820 TIP3 H1 HT 0.417 1.008 0 + 31630 WT3 8820 TIP3 H2 HT 0.417 1.008 0 + 31631 WT3 8823 TIP3 OH2 OT -0.834 15.9994 0 + 31632 WT3 8823 TIP3 H1 HT 0.417 1.008 0 + 31633 WT3 8823 TIP3 H2 HT 0.417 1.008 0 + 31634 WT3 8824 TIP3 OH2 OT -0.834 15.9994 0 + 31635 WT3 8824 TIP3 H1 HT 0.417 1.008 0 + 31636 WT3 8824 TIP3 H2 HT 0.417 1.008 0 + 31637 WT3 8831 TIP3 OH2 OT -0.834 15.9994 0 + 31638 WT3 8831 TIP3 H1 HT 0.417 1.008 0 + 31639 WT3 8831 TIP3 H2 HT 0.417 1.008 0 + 31640 WT3 8833 TIP3 OH2 OT -0.834 15.9994 0 + 31641 WT3 8833 TIP3 H1 HT 0.417 1.008 0 + 31642 WT3 8833 TIP3 H2 HT 0.417 1.008 0 + 31643 WT3 8836 TIP3 OH2 OT -0.834 15.9994 0 + 31644 WT3 8836 TIP3 H1 HT 0.417 1.008 0 + 31645 WT3 8836 TIP3 H2 HT 0.417 1.008 0 + 31646 WT3 8837 TIP3 OH2 OT -0.834 15.9994 0 + 31647 WT3 8837 TIP3 H1 HT 0.417 1.008 0 + 31648 WT3 8837 TIP3 H2 HT 0.417 1.008 0 + 31649 WT3 8838 TIP3 OH2 OT -0.834 15.9994 0 + 31650 WT3 8838 TIP3 H1 HT 0.417 1.008 0 + 31651 WT3 8838 TIP3 H2 HT 0.417 1.008 0 + 31652 WT3 8843 TIP3 OH2 OT -0.834 15.9994 0 + 31653 WT3 8843 TIP3 H1 HT 0.417 1.008 0 + 31654 WT3 8843 TIP3 H2 HT 0.417 1.008 0 + 31655 WT3 8846 TIP3 OH2 OT -0.834 15.9994 0 + 31656 WT3 8846 TIP3 H1 HT 0.417 1.008 0 + 31657 WT3 8846 TIP3 H2 HT 0.417 1.008 0 + 31658 WT3 8848 TIP3 OH2 OT -0.834 15.9994 0 + 31659 WT3 8848 TIP3 H1 HT 0.417 1.008 0 + 31660 WT3 8848 TIP3 H2 HT 0.417 1.008 0 + 31661 WT3 8849 TIP3 OH2 OT -0.834 15.9994 0 + 31662 WT3 8849 TIP3 H1 HT 0.417 1.008 0 + 31663 WT3 8849 TIP3 H2 HT 0.417 1.008 0 + 31664 WT3 8855 TIP3 OH2 OT -0.834 15.9994 0 + 31665 WT3 8855 TIP3 H1 HT 0.417 1.008 0 + 31666 WT3 8855 TIP3 H2 HT 0.417 1.008 0 + 31667 WT3 8857 TIP3 OH2 OT -0.834 15.9994 0 + 31668 WT3 8857 TIP3 H1 HT 0.417 1.008 0 + 31669 WT3 8857 TIP3 H2 HT 0.417 1.008 0 + 31670 WT3 8859 TIP3 OH2 OT -0.834 15.9994 0 + 31671 WT3 8859 TIP3 H1 HT 0.417 1.008 0 + 31672 WT3 8859 TIP3 H2 HT 0.417 1.008 0 + 31673 WT3 8863 TIP3 OH2 OT -0.834 15.9994 0 + 31674 WT3 8863 TIP3 H1 HT 0.417 1.008 0 + 31675 WT3 8863 TIP3 H2 HT 0.417 1.008 0 + 31676 WT3 8864 TIP3 OH2 OT -0.834 15.9994 0 + 31677 WT3 8864 TIP3 H1 HT 0.417 1.008 0 + 31678 WT3 8864 TIP3 H2 HT 0.417 1.008 0 + 31679 WT3 8866 TIP3 OH2 OT -0.834 15.9994 0 + 31680 WT3 8866 TIP3 H1 HT 0.417 1.008 0 + 31681 WT3 8866 TIP3 H2 HT 0.417 1.008 0 + 31682 WT3 8869 TIP3 OH2 OT -0.834 15.9994 0 + 31683 WT3 8869 TIP3 H1 HT 0.417 1.008 0 + 31684 WT3 8869 TIP3 H2 HT 0.417 1.008 0 + 31685 WT3 8903 TIP3 OH2 OT -0.834 15.9994 0 + 31686 WT3 8903 TIP3 H1 HT 0.417 1.008 0 + 31687 WT3 8903 TIP3 H2 HT 0.417 1.008 0 + 31688 WT3 8907 TIP3 OH2 OT -0.834 15.9994 0 + 31689 WT3 8907 TIP3 H1 HT 0.417 1.008 0 + 31690 WT3 8907 TIP3 H2 HT 0.417 1.008 0 + 31691 WT3 8917 TIP3 OH2 OT -0.834 15.9994 0 + 31692 WT3 8917 TIP3 H1 HT 0.417 1.008 0 + 31693 WT3 8917 TIP3 H2 HT 0.417 1.008 0 + 31694 WT3 8942 TIP3 OH2 OT -0.834 15.9994 0 + 31695 WT3 8942 TIP3 H1 HT 0.417 1.008 0 + 31696 WT3 8942 TIP3 H2 HT 0.417 1.008 0 + 31697 WT3 9137 TIP3 OH2 OT -0.834 15.9994 0 + 31698 WT3 9137 TIP3 H1 HT 0.417 1.008 0 + 31699 WT3 9137 TIP3 H2 HT 0.417 1.008 0 + 31700 WT3 9151 TIP3 OH2 OT -0.834 15.9994 0 + 31701 WT3 9151 TIP3 H1 HT 0.417 1.008 0 + 31702 WT3 9151 TIP3 H2 HT 0.417 1.008 0 + 31703 WT3 9165 TIP3 OH2 OT -0.834 15.9994 0 + 31704 WT3 9165 TIP3 H1 HT 0.417 1.008 0 + 31705 WT3 9165 TIP3 H2 HT 0.417 1.008 0 + 31706 WT3 9168 TIP3 OH2 OT -0.834 15.9994 0 + 31707 WT3 9168 TIP3 H1 HT 0.417 1.008 0 + 31708 WT3 9168 TIP3 H2 HT 0.417 1.008 0 + 31709 WT3 9169 TIP3 OH2 OT -0.834 15.9994 0 + 31710 WT3 9169 TIP3 H1 HT 0.417 1.008 0 + 31711 WT3 9169 TIP3 H2 HT 0.417 1.008 0 + 31712 WT3 9212 TIP3 OH2 OT -0.834 15.9994 0 + 31713 WT3 9212 TIP3 H1 HT 0.417 1.008 0 + 31714 WT3 9212 TIP3 H2 HT 0.417 1.008 0 + 31715 WT3 9214 TIP3 OH2 OT -0.834 15.9994 0 + 31716 WT3 9214 TIP3 H1 HT 0.417 1.008 0 + 31717 WT3 9214 TIP3 H2 HT 0.417 1.008 0 + 31718 WT3 9224 TIP3 OH2 OT -0.834 15.9994 0 + 31719 WT3 9224 TIP3 H1 HT 0.417 1.008 0 + 31720 WT3 9224 TIP3 H2 HT 0.417 1.008 0 + 31721 WT3 9226 TIP3 OH2 OT -0.834 15.9994 0 + 31722 WT3 9226 TIP3 H1 HT 0.417 1.008 0 + 31723 WT3 9226 TIP3 H2 HT 0.417 1.008 0 + 31724 WT3 9230 TIP3 OH2 OT -0.834 15.9994 0 + 31725 WT3 9230 TIP3 H1 HT 0.417 1.008 0 + 31726 WT3 9230 TIP3 H2 HT 0.417 1.008 0 + 31727 WT3 9231 TIP3 OH2 OT -0.834 15.9994 0 + 31728 WT3 9231 TIP3 H1 HT 0.417 1.008 0 + 31729 WT3 9231 TIP3 H2 HT 0.417 1.008 0 + 31730 WT3 9240 TIP3 OH2 OT -0.834 15.9994 0 + 31731 WT3 9240 TIP3 H1 HT 0.417 1.008 0 + 31732 WT3 9240 TIP3 H2 HT 0.417 1.008 0 + 31733 WT3 9246 TIP3 OH2 OT -0.834 15.9994 0 + 31734 WT3 9246 TIP3 H1 HT 0.417 1.008 0 + 31735 WT3 9246 TIP3 H2 HT 0.417 1.008 0 + 31736 WT3 9253 TIP3 OH2 OT -0.834 15.9994 0 + 31737 WT3 9253 TIP3 H1 HT 0.417 1.008 0 + 31738 WT3 9253 TIP3 H2 HT 0.417 1.008 0 + 31739 WT3 9260 TIP3 OH2 OT -0.834 15.9994 0 + 31740 WT3 9260 TIP3 H1 HT 0.417 1.008 0 + 31741 WT3 9260 TIP3 H2 HT 0.417 1.008 0 + 31742 WT3 9261 TIP3 OH2 OT -0.834 15.9994 0 + 31743 WT3 9261 TIP3 H1 HT 0.417 1.008 0 + 31744 WT3 9261 TIP3 H2 HT 0.417 1.008 0 + 31745 WT4 11 TIP3 OH2 OT -0.834 15.9994 0 + 31746 WT4 11 TIP3 H1 HT 0.417 1.008 0 + 31747 WT4 11 TIP3 H2 HT 0.417 1.008 0 + 31748 WT4 125 TIP3 OH2 OT -0.834 15.9994 0 + 31749 WT4 125 TIP3 H1 HT 0.417 1.008 0 + 31750 WT4 125 TIP3 H2 HT 0.417 1.008 0 + 31751 WT4 130 TIP3 OH2 OT -0.834 15.9994 0 + 31752 WT4 130 TIP3 H1 HT 0.417 1.008 0 + 31753 WT4 130 TIP3 H2 HT 0.417 1.008 0 + 31754 WT4 447 TIP3 OH2 OT -0.834 15.9994 0 + 31755 WT4 447 TIP3 H1 HT 0.417 1.008 0 + 31756 WT4 447 TIP3 H2 HT 0.417 1.008 0 + 31757 WT4 465 TIP3 OH2 OT -0.834 15.9994 0 + 31758 WT4 465 TIP3 H1 HT 0.417 1.008 0 + 31759 WT4 465 TIP3 H2 HT 0.417 1.008 0 + 31760 WT4 484 TIP3 OH2 OT -0.834 15.9994 0 + 31761 WT4 484 TIP3 H1 HT 0.417 1.008 0 + 31762 WT4 484 TIP3 H2 HT 0.417 1.008 0 + 31763 WT4 907 TIP3 OH2 OT -0.834 15.9994 0 + 31764 WT4 907 TIP3 H1 HT 0.417 1.008 0 + 31765 WT4 907 TIP3 H2 HT 0.417 1.008 0 + 31766 WT4 993 TIP3 OH2 OT -0.834 15.9994 0 + 31767 WT4 993 TIP3 H1 HT 0.417 1.008 0 + 31768 WT4 993 TIP3 H2 HT 0.417 1.008 0 + 31769 WT4 1301 TIP3 OH2 OT -0.834 15.9994 0 + 31770 WT4 1301 TIP3 H1 HT 0.417 1.008 0 + 31771 WT4 1301 TIP3 H2 HT 0.417 1.008 0 + 31772 WT4 1305 TIP3 OH2 OT -0.834 15.9994 0 + 31773 WT4 1305 TIP3 H1 HT 0.417 1.008 0 + 31774 WT4 1305 TIP3 H2 HT 0.417 1.008 0 + 31775 WT4 1322 TIP3 OH2 OT -0.834 15.9994 0 + 31776 WT4 1322 TIP3 H1 HT 0.417 1.008 0 + 31777 WT4 1322 TIP3 H2 HT 0.417 1.008 0 + 31778 WT4 1326 TIP3 OH2 OT -0.834 15.9994 0 + 31779 WT4 1326 TIP3 H1 HT 0.417 1.008 0 + 31780 WT4 1326 TIP3 H2 HT 0.417 1.008 0 + 31781 WT4 1370 TIP3 OH2 OT -0.834 15.9994 0 + 31782 WT4 1370 TIP3 H1 HT 0.417 1.008 0 + 31783 WT4 1370 TIP3 H2 HT 0.417 1.008 0 + 31784 WT4 1386 TIP3 OH2 OT -0.834 15.9994 0 + 31785 WT4 1386 TIP3 H1 HT 0.417 1.008 0 + 31786 WT4 1386 TIP3 H2 HT 0.417 1.008 0 + 31787 WT4 1707 TIP3 OH2 OT -0.834 15.9994 0 + 31788 WT4 1707 TIP3 H1 HT 0.417 1.008 0 + 31789 WT4 1707 TIP3 H2 HT 0.417 1.008 0 + 31790 WT4 1725 TIP3 OH2 OT -0.834 15.9994 0 + 31791 WT4 1725 TIP3 H1 HT 0.417 1.008 0 + 31792 WT4 1725 TIP3 H2 HT 0.417 1.008 0 + 31793 WT4 1744 TIP3 OH2 OT -0.834 15.9994 0 + 31794 WT4 1744 TIP3 H1 HT 0.417 1.008 0 + 31795 WT4 1744 TIP3 H2 HT 0.417 1.008 0 + 31796 WT4 1764 TIP3 OH2 OT -0.834 15.9994 0 + 31797 WT4 1764 TIP3 H1 HT 0.417 1.008 0 + 31798 WT4 1764 TIP3 H2 HT 0.417 1.008 0 + 31799 WT4 1824 TIP3 OH2 OT -0.834 15.9994 0 + 31800 WT4 1824 TIP3 H1 HT 0.417 1.008 0 + 31801 WT4 1824 TIP3 H2 HT 0.417 1.008 0 + 31802 WT4 2167 TIP3 OH2 OT -0.834 15.9994 0 + 31803 WT4 2167 TIP3 H1 HT 0.417 1.008 0 + 31804 WT4 2167 TIP3 H2 HT 0.417 1.008 0 + 31805 WT4 2227 TIP3 OH2 OT -0.834 15.9994 0 + 31806 WT4 2227 TIP3 H1 HT 0.417 1.008 0 + 31807 WT4 2227 TIP3 H2 HT 0.417 1.008 0 + 31808 WT4 2244 TIP3 OH2 OT -0.834 15.9994 0 + 31809 WT4 2244 TIP3 H1 HT 0.417 1.008 0 + 31810 WT4 2244 TIP3 H2 HT 0.417 1.008 0 + 31811 WT4 2250 TIP3 OH2 OT -0.834 15.9994 0 + 31812 WT4 2250 TIP3 H1 HT 0.417 1.008 0 + 31813 WT4 2250 TIP3 H2 HT 0.417 1.008 0 + 31814 WT4 2607 TIP3 OH2 OT -0.834 15.9994 0 + 31815 WT4 2607 TIP3 H1 HT 0.417 1.008 0 + 31816 WT4 2607 TIP3 H2 HT 0.417 1.008 0 + 31817 WT4 2608 TIP3 OH2 OT -0.834 15.9994 0 + 31818 WT4 2608 TIP3 H1 HT 0.417 1.008 0 + 31819 WT4 2608 TIP3 H2 HT 0.417 1.008 0 + 31820 WT4 2643 TIP3 OH2 OT -0.834 15.9994 0 + 31821 WT4 2643 TIP3 H1 HT 0.417 1.008 0 + 31822 WT4 2643 TIP3 H2 HT 0.417 1.008 0 + 31823 WT4 3068 TIP3 OH2 OT -0.834 15.9994 0 + 31824 WT4 3068 TIP3 H1 HT 0.417 1.008 0 + 31825 WT4 3068 TIP3 H2 HT 0.417 1.008 0 + 31826 WT4 3085 TIP3 OH2 OT -0.834 15.9994 0 + 31827 WT4 3085 TIP3 H1 HT 0.417 1.008 0 + 31828 WT4 3085 TIP3 H2 HT 0.417 1.008 0 + 31829 WT4 3086 TIP3 OH2 OT -0.834 15.9994 0 + 31830 WT4 3086 TIP3 H1 HT 0.417 1.008 0 + 31831 WT4 3086 TIP3 H2 HT 0.417 1.008 0 + 31832 WT4 3533 TIP3 OH2 OT -0.834 15.9994 0 + 31833 WT4 3533 TIP3 H1 HT 0.417 1.008 0 + 31834 WT4 3533 TIP3 H2 HT 0.417 1.008 0 + 31835 WT4 3612 TIP3 OH2 OT -0.834 15.9994 0 + 31836 WT4 3612 TIP3 H1 HT 0.417 1.008 0 + 31837 WT4 3612 TIP3 H2 HT 0.417 1.008 0 + 31838 WT4 3986 TIP3 OH2 OT -0.834 15.9994 0 + 31839 WT4 3986 TIP3 H1 HT 0.417 1.008 0 + 31840 WT4 3986 TIP3 H2 HT 0.417 1.008 0 + 31841 WT4 4414 TIP3 OH2 OT -0.834 15.9994 0 + 31842 WT4 4414 TIP3 H1 HT 0.417 1.008 0 + 31843 WT4 4414 TIP3 H2 HT 0.417 1.008 0 + 31844 WT4 4455 TIP3 OH2 OT -0.834 15.9994 0 + 31845 WT4 4455 TIP3 H1 HT 0.417 1.008 0 + 31846 WT4 4455 TIP3 H2 HT 0.417 1.008 0 + 31847 WT4 4477 TIP3 OH2 OT -0.834 15.9994 0 + 31848 WT4 4477 TIP3 H1 HT 0.417 1.008 0 + 31849 WT4 4477 TIP3 H2 HT 0.417 1.008 0 + 31850 WT4 4808 TIP3 OH2 OT -0.834 15.9994 0 + 31851 WT4 4808 TIP3 H1 HT 0.417 1.008 0 + 31852 WT4 4808 TIP3 H2 HT 0.417 1.008 0 + 31853 WT4 4809 TIP3 OH2 OT -0.834 15.9994 0 + 31854 WT4 4809 TIP3 H1 HT 0.417 1.008 0 + 31855 WT4 4809 TIP3 H2 HT 0.417 1.008 0 + 31856 WT4 4834 TIP3 OH2 OT -0.834 15.9994 0 + 31857 WT4 4834 TIP3 H1 HT 0.417 1.008 0 + 31858 WT4 4834 TIP3 H2 HT 0.417 1.008 0 + 31859 WT4 4836 TIP3 OH2 OT -0.834 15.9994 0 + 31860 WT4 4836 TIP3 H1 HT 0.417 1.008 0 + 31861 WT4 4836 TIP3 H2 HT 0.417 1.008 0 + 31862 WT4 4853 TIP3 OH2 OT -0.834 15.9994 0 + 31863 WT4 4853 TIP3 H1 HT 0.417 1.008 0 + 31864 WT4 4853 TIP3 H2 HT 0.417 1.008 0 + 31865 WT4 4937 TIP3 OH2 OT -0.834 15.9994 0 + 31866 WT4 4937 TIP3 H1 HT 0.417 1.008 0 + 31867 WT4 4937 TIP3 H2 HT 0.417 1.008 0 + 31868 WT4 5193 TIP3 OH2 OT -0.834 15.9994 0 + 31869 WT4 5193 TIP3 H1 HT 0.417 1.008 0 + 31870 WT4 5193 TIP3 H2 HT 0.417 1.008 0 + 31871 WT4 5319 TIP3 OH2 OT -0.834 15.9994 0 + 31872 WT4 5319 TIP3 H1 HT 0.417 1.008 0 + 31873 WT4 5319 TIP3 H2 HT 0.417 1.008 0 + 31874 WT4 5332 TIP3 OH2 OT -0.834 15.9994 0 + 31875 WT4 5332 TIP3 H1 HT 0.417 1.008 0 + 31876 WT4 5332 TIP3 H2 HT 0.417 1.008 0 + 31877 WT4 5355 TIP3 OH2 OT -0.834 15.9994 0 + 31878 WT4 5355 TIP3 H1 HT 0.417 1.008 0 + 31879 WT4 5355 TIP3 H2 HT 0.417 1.008 0 + 31880 WT4 5356 TIP3 OH2 OT -0.834 15.9994 0 + 31881 WT4 5356 TIP3 H1 HT 0.417 1.008 0 + 31882 WT4 5356 TIP3 H2 HT 0.417 1.008 0 + 31883 WT4 5650 TIP3 OH2 OT -0.834 15.9994 0 + 31884 WT4 5650 TIP3 H1 HT 0.417 1.008 0 + 31885 WT4 5650 TIP3 H2 HT 0.417 1.008 0 + 31886 WT4 5669 TIP3 OH2 OT -0.834 15.9994 0 + 31887 WT4 5669 TIP3 H1 HT 0.417 1.008 0 + 31888 WT4 5669 TIP3 H2 HT 0.417 1.008 0 + 31889 WT4 6091 TIP3 OH2 OT -0.834 15.9994 0 + 31890 WT4 6091 TIP3 H1 HT 0.417 1.008 0 + 31891 WT4 6091 TIP3 H2 HT 0.417 1.008 0 + 31892 WT4 6110 TIP3 OH2 OT -0.834 15.9994 0 + 31893 WT4 6110 TIP3 H1 HT 0.417 1.008 0 + 31894 WT4 6110 TIP3 H2 HT 0.417 1.008 0 + 31895 WT4 6158 TIP3 OH2 OT -0.834 15.9994 0 + 31896 WT4 6158 TIP3 H1 HT 0.417 1.008 0 + 31897 WT4 6158 TIP3 H2 HT 0.417 1.008 0 + 31898 WT4 6174 TIP3 OH2 OT -0.834 15.9994 0 + 31899 WT4 6174 TIP3 H1 HT 0.417 1.008 0 + 31900 WT4 6174 TIP3 H2 HT 0.417 1.008 0 + 31901 WT4 6177 TIP3 OH2 OT -0.834 15.9994 0 + 31902 WT4 6177 TIP3 H1 HT 0.417 1.008 0 + 31903 WT4 6177 TIP3 H2 HT 0.417 1.008 0 + 31904 WT4 6215 TIP3 OH2 OT -0.834 15.9994 0 + 31905 WT4 6215 TIP3 H1 HT 0.417 1.008 0 + 31906 WT4 6215 TIP3 H2 HT 0.417 1.008 0 + 31907 WT4 6216 TIP3 OH2 OT -0.834 15.9994 0 + 31908 WT4 6216 TIP3 H1 HT 0.417 1.008 0 + 31909 WT4 6216 TIP3 H2 HT 0.417 1.008 0 + 31910 WT4 6219 TIP3 OH2 OT -0.834 15.9994 0 + 31911 WT4 6219 TIP3 H1 HT 0.417 1.008 0 + 31912 WT4 6219 TIP3 H2 HT 0.417 1.008 0 + 31913 WT4 6615 TIP3 OH2 OT -0.834 15.9994 0 + 31914 WT4 6615 TIP3 H1 HT 0.417 1.008 0 + 31915 WT4 6615 TIP3 H2 HT 0.417 1.008 0 + 31916 WT4 6639 TIP3 OH2 OT -0.834 15.9994 0 + 31917 WT4 6639 TIP3 H1 HT 0.417 1.008 0 + 31918 WT4 6639 TIP3 H2 HT 0.417 1.008 0 + 31919 WT4 6659 TIP3 OH2 OT -0.834 15.9994 0 + 31920 WT4 6659 TIP3 H1 HT 0.417 1.008 0 + 31921 WT4 6659 TIP3 H2 HT 0.417 1.008 0 + 31922 WT4 7017 TIP3 OH2 OT -0.834 15.9994 0 + 31923 WT4 7017 TIP3 H1 HT 0.417 1.008 0 + 31924 WT4 7017 TIP3 H2 HT 0.417 1.008 0 + 31925 WT4 7076 TIP3 OH2 OT -0.834 15.9994 0 + 31926 WT4 7076 TIP3 H1 HT 0.417 1.008 0 + 31927 WT4 7076 TIP3 H2 HT 0.417 1.008 0 + 31928 WT4 7100 TIP3 OH2 OT -0.834 15.9994 0 + 31929 WT4 7100 TIP3 H1 HT 0.417 1.008 0 + 31930 WT4 7100 TIP3 H2 HT 0.417 1.008 0 + 31931 WT4 7439 TIP3 OH2 OT -0.834 15.9994 0 + 31932 WT4 7439 TIP3 H1 HT 0.417 1.008 0 + 31933 WT4 7439 TIP3 H2 HT 0.417 1.008 0 + 31934 WT4 7479 TIP3 OH2 OT -0.834 15.9994 0 + 31935 WT4 7479 TIP3 H1 HT 0.417 1.008 0 + 31936 WT4 7479 TIP3 H2 HT 0.417 1.008 0 + 31937 WT4 7602 TIP3 OH2 OT -0.834 15.9994 0 + 31938 WT4 7602 TIP3 H1 HT 0.417 1.008 0 + 31939 WT4 7602 TIP3 H2 HT 0.417 1.008 0 + 31940 WT4 7872 TIP3 OH2 OT -0.834 15.9994 0 + 31941 WT4 7872 TIP3 H1 HT 0.417 1.008 0 + 31942 WT4 7872 TIP3 H2 HT 0.417 1.008 0 + 31943 WT4 7933 TIP3 OH2 OT -0.834 15.9994 0 + 31944 WT4 7933 TIP3 H1 HT 0.417 1.008 0 + 31945 WT4 7933 TIP3 H2 HT 0.417 1.008 0 + 31946 WT4 7938 TIP3 OH2 OT -0.834 15.9994 0 + 31947 WT4 7938 TIP3 H1 HT 0.417 1.008 0 + 31948 WT4 7938 TIP3 H2 HT 0.417 1.008 0 + 31949 WT4 8047 TIP3 OH2 OT -0.834 15.9994 0 + 31950 WT4 8047 TIP3 H1 HT 0.417 1.008 0 + 31951 WT4 8047 TIP3 H2 HT 0.417 1.008 0 + 31952 WT4 8319 TIP3 OH2 OT -0.834 15.9994 0 + 31953 WT4 8319 TIP3 H1 HT 0.417 1.008 0 + 31954 WT4 8319 TIP3 H2 HT 0.417 1.008 0 + 31955 WT4 8425 TIP3 OH2 OT -0.834 15.9994 0 + 31956 WT4 8425 TIP3 H1 HT 0.417 1.008 0 + 31957 WT4 8425 TIP3 H2 HT 0.417 1.008 0 + 31958 WT4 8447 TIP3 OH2 OT -0.834 15.9994 0 + 31959 WT4 8447 TIP3 H1 HT 0.417 1.008 0 + 31960 WT4 8447 TIP3 H2 HT 0.417 1.008 0 + 31961 WT4 8823 TIP3 OH2 OT -0.834 15.9994 0 + 31962 WT4 8823 TIP3 H1 HT 0.417 1.008 0 + 31963 WT4 8823 TIP3 H2 HT 0.417 1.008 0 + 31964 WT4 8843 TIP3 OH2 OT -0.834 15.9994 0 + 31965 WT4 8843 TIP3 H1 HT 0.417 1.008 0 + 31966 WT4 8843 TIP3 H2 HT 0.417 1.008 0 + 31967 WT4 8863 TIP3 OH2 OT -0.834 15.9994 0 + 31968 WT4 8863 TIP3 H1 HT 0.417 1.008 0 + 31969 WT4 8863 TIP3 H2 HT 0.417 1.008 0 + 31970 WT4 8903 TIP3 OH2 OT -0.834 15.9994 0 + 31971 WT4 8903 TIP3 H1 HT 0.417 1.008 0 + 31972 WT4 8903 TIP3 H2 HT 0.417 1.008 0 + 31973 WT4 8925 TIP3 OH2 OT -0.834 15.9994 0 + 31974 WT4 8925 TIP3 H1 HT 0.417 1.008 0 + 31975 WT4 8925 TIP3 H2 HT 0.417 1.008 0 + 31976 WT4 9226 TIP3 OH2 OT -0.834 15.9994 0 + 31977 WT4 9226 TIP3 H1 HT 0.417 1.008 0 + 31978 WT4 9226 TIP3 H2 HT 0.417 1.008 0 + 31979 WT5 2 TIP3 OH2 OT -0.834 15.9994 0 + 31980 WT5 2 TIP3 H1 HT 0.417 1.008 0 + 31981 WT5 2 TIP3 H2 HT 0.417 1.008 0 + 31982 WT5 5 TIP3 OH2 OT -0.834 15.9994 0 + 31983 WT5 5 TIP3 H1 HT 0.417 1.008 0 + 31984 WT5 5 TIP3 H2 HT 0.417 1.008 0 + 31985 WT5 8 TIP3 OH2 OT -0.834 15.9994 0 + 31986 WT5 8 TIP3 H1 HT 0.417 1.008 0 + 31987 WT5 8 TIP3 H2 HT 0.417 1.008 0 + 31988 WT5 14 TIP3 OH2 OT -0.834 15.9994 0 + 31989 WT5 14 TIP3 H1 HT 0.417 1.008 0 + 31990 WT5 14 TIP3 H2 HT 0.417 1.008 0 + 31991 WT5 15 TIP3 OH2 OT -0.834 15.9994 0 + 31992 WT5 15 TIP3 H1 HT 0.417 1.008 0 + 31993 WT5 15 TIP3 H2 HT 0.417 1.008 0 + 31994 WT5 19 TIP3 OH2 OT -0.834 15.9994 0 + 31995 WT5 19 TIP3 H1 HT 0.417 1.008 0 + 31996 WT5 19 TIP3 H2 HT 0.417 1.008 0 + 31997 WT5 21 TIP3 OH2 OT -0.834 15.9994 0 + 31998 WT5 21 TIP3 H1 HT 0.417 1.008 0 + 31999 WT5 21 TIP3 H2 HT 0.417 1.008 0 + 32000 WT5 40 TIP3 OH2 OT -0.834 15.9994 0 + 32001 WT5 40 TIP3 H1 HT 0.417 1.008 0 + 32002 WT5 40 TIP3 H2 HT 0.417 1.008 0 + 32003 WT5 42 TIP3 OH2 OT -0.834 15.9994 0 + 32004 WT5 42 TIP3 H1 HT 0.417 1.008 0 + 32005 WT5 42 TIP3 H2 HT 0.417 1.008 0 + 32006 WT5 44 TIP3 OH2 OT -0.834 15.9994 0 + 32007 WT5 44 TIP3 H1 HT 0.417 1.008 0 + 32008 WT5 44 TIP3 H2 HT 0.417 1.008 0 + 32009 WT5 48 TIP3 OH2 OT -0.834 15.9994 0 + 32010 WT5 48 TIP3 H1 HT 0.417 1.008 0 + 32011 WT5 48 TIP3 H2 HT 0.417 1.008 0 + 32012 WT5 52 TIP3 OH2 OT -0.834 15.9994 0 + 32013 WT5 52 TIP3 H1 HT 0.417 1.008 0 + 32014 WT5 52 TIP3 H2 HT 0.417 1.008 0 + 32015 WT5 53 TIP3 OH2 OT -0.834 15.9994 0 + 32016 WT5 53 TIP3 H1 HT 0.417 1.008 0 + 32017 WT5 53 TIP3 H2 HT 0.417 1.008 0 + 32018 WT5 55 TIP3 OH2 OT -0.834 15.9994 0 + 32019 WT5 55 TIP3 H1 HT 0.417 1.008 0 + 32020 WT5 55 TIP3 H2 HT 0.417 1.008 0 + 32021 WT5 61 TIP3 OH2 OT -0.834 15.9994 0 + 32022 WT5 61 TIP3 H1 HT 0.417 1.008 0 + 32023 WT5 61 TIP3 H2 HT 0.417 1.008 0 + 32024 WT5 65 TIP3 OH2 OT -0.834 15.9994 0 + 32025 WT5 65 TIP3 H1 HT 0.417 1.008 0 + 32026 WT5 65 TIP3 H2 HT 0.417 1.008 0 + 32027 WT5 67 TIP3 OH2 OT -0.834 15.9994 0 + 32028 WT5 67 TIP3 H1 HT 0.417 1.008 0 + 32029 WT5 67 TIP3 H2 HT 0.417 1.008 0 + 32030 WT5 77 TIP3 OH2 OT -0.834 15.9994 0 + 32031 WT5 77 TIP3 H1 HT 0.417 1.008 0 + 32032 WT5 77 TIP3 H2 HT 0.417 1.008 0 + 32033 WT5 78 TIP3 OH2 OT -0.834 15.9994 0 + 32034 WT5 78 TIP3 H1 HT 0.417 1.008 0 + 32035 WT5 78 TIP3 H2 HT 0.417 1.008 0 + 32036 WT5 81 TIP3 OH2 OT -0.834 15.9994 0 + 32037 WT5 81 TIP3 H1 HT 0.417 1.008 0 + 32038 WT5 81 TIP3 H2 HT 0.417 1.008 0 + 32039 WT5 87 TIP3 OH2 OT -0.834 15.9994 0 + 32040 WT5 87 TIP3 H1 HT 0.417 1.008 0 + 32041 WT5 87 TIP3 H2 HT 0.417 1.008 0 + 32042 WT5 88 TIP3 OH2 OT -0.834 15.9994 0 + 32043 WT5 88 TIP3 H1 HT 0.417 1.008 0 + 32044 WT5 88 TIP3 H2 HT 0.417 1.008 0 + 32045 WT5 89 TIP3 OH2 OT -0.834 15.9994 0 + 32046 WT5 89 TIP3 H1 HT 0.417 1.008 0 + 32047 WT5 89 TIP3 H2 HT 0.417 1.008 0 + 32048 WT5 94 TIP3 OH2 OT -0.834 15.9994 0 + 32049 WT5 94 TIP3 H1 HT 0.417 1.008 0 + 32050 WT5 94 TIP3 H2 HT 0.417 1.008 0 + 32051 WT5 95 TIP3 OH2 OT -0.834 15.9994 0 + 32052 WT5 95 TIP3 H1 HT 0.417 1.008 0 + 32053 WT5 95 TIP3 H2 HT 0.417 1.008 0 + 32054 WT5 103 TIP3 OH2 OT -0.834 15.9994 0 + 32055 WT5 103 TIP3 H1 HT 0.417 1.008 0 + 32056 WT5 103 TIP3 H2 HT 0.417 1.008 0 + 32057 WT5 105 TIP3 OH2 OT -0.834 15.9994 0 + 32058 WT5 105 TIP3 H1 HT 0.417 1.008 0 + 32059 WT5 105 TIP3 H2 HT 0.417 1.008 0 + 32060 WT5 108 TIP3 OH2 OT -0.834 15.9994 0 + 32061 WT5 108 TIP3 H1 HT 0.417 1.008 0 + 32062 WT5 108 TIP3 H2 HT 0.417 1.008 0 + 32063 WT5 113 TIP3 OH2 OT -0.834 15.9994 0 + 32064 WT5 113 TIP3 H1 HT 0.417 1.008 0 + 32065 WT5 113 TIP3 H2 HT 0.417 1.008 0 + 32066 WT5 115 TIP3 OH2 OT -0.834 15.9994 0 + 32067 WT5 115 TIP3 H1 HT 0.417 1.008 0 + 32068 WT5 115 TIP3 H2 HT 0.417 1.008 0 + 32069 WT5 122 TIP3 OH2 OT -0.834 15.9994 0 + 32070 WT5 122 TIP3 H1 HT 0.417 1.008 0 + 32071 WT5 122 TIP3 H2 HT 0.417 1.008 0 + 32072 WT5 128 TIP3 OH2 OT -0.834 15.9994 0 + 32073 WT5 128 TIP3 H1 HT 0.417 1.008 0 + 32074 WT5 128 TIP3 H2 HT 0.417 1.008 0 + 32075 WT5 135 TIP3 OH2 OT -0.834 15.9994 0 + 32076 WT5 135 TIP3 H1 HT 0.417 1.008 0 + 32077 WT5 135 TIP3 H2 HT 0.417 1.008 0 + 32078 WT5 137 TIP3 OH2 OT -0.834 15.9994 0 + 32079 WT5 137 TIP3 H1 HT 0.417 1.008 0 + 32080 WT5 137 TIP3 H2 HT 0.417 1.008 0 + 32081 WT5 148 TIP3 OH2 OT -0.834 15.9994 0 + 32082 WT5 148 TIP3 H1 HT 0.417 1.008 0 + 32083 WT5 148 TIP3 H2 HT 0.417 1.008 0 + 32084 WT5 149 TIP3 OH2 OT -0.834 15.9994 0 + 32085 WT5 149 TIP3 H1 HT 0.417 1.008 0 + 32086 WT5 149 TIP3 H2 HT 0.417 1.008 0 + 32087 WT5 150 TIP3 OH2 OT -0.834 15.9994 0 + 32088 WT5 150 TIP3 H1 HT 0.417 1.008 0 + 32089 WT5 150 TIP3 H2 HT 0.417 1.008 0 + 32090 WT5 153 TIP3 OH2 OT -0.834 15.9994 0 + 32091 WT5 153 TIP3 H1 HT 0.417 1.008 0 + 32092 WT5 153 TIP3 H2 HT 0.417 1.008 0 + 32093 WT5 155 TIP3 OH2 OT -0.834 15.9994 0 + 32094 WT5 155 TIP3 H1 HT 0.417 1.008 0 + 32095 WT5 155 TIP3 H2 HT 0.417 1.008 0 + 32096 WT5 165 TIP3 OH2 OT -0.834 15.9994 0 + 32097 WT5 165 TIP3 H1 HT 0.417 1.008 0 + 32098 WT5 165 TIP3 H2 HT 0.417 1.008 0 + 32099 WT5 167 TIP3 OH2 OT -0.834 15.9994 0 + 32100 WT5 167 TIP3 H1 HT 0.417 1.008 0 + 32101 WT5 167 TIP3 H2 HT 0.417 1.008 0 + 32102 WT5 174 TIP3 OH2 OT -0.834 15.9994 0 + 32103 WT5 174 TIP3 H1 HT 0.417 1.008 0 + 32104 WT5 174 TIP3 H2 HT 0.417 1.008 0 + 32105 WT5 175 TIP3 OH2 OT -0.834 15.9994 0 + 32106 WT5 175 TIP3 H1 HT 0.417 1.008 0 + 32107 WT5 175 TIP3 H2 HT 0.417 1.008 0 + 32108 WT5 177 TIP3 OH2 OT -0.834 15.9994 0 + 32109 WT5 177 TIP3 H1 HT 0.417 1.008 0 + 32110 WT5 177 TIP3 H2 HT 0.417 1.008 0 + 32111 WT5 178 TIP3 OH2 OT -0.834 15.9994 0 + 32112 WT5 178 TIP3 H1 HT 0.417 1.008 0 + 32113 WT5 178 TIP3 H2 HT 0.417 1.008 0 + 32114 WT5 191 TIP3 OH2 OT -0.834 15.9994 0 + 32115 WT5 191 TIP3 H1 HT 0.417 1.008 0 + 32116 WT5 191 TIP3 H2 HT 0.417 1.008 0 + 32117 WT5 194 TIP3 OH2 OT -0.834 15.9994 0 + 32118 WT5 194 TIP3 H1 HT 0.417 1.008 0 + 32119 WT5 194 TIP3 H2 HT 0.417 1.008 0 + 32120 WT5 195 TIP3 OH2 OT -0.834 15.9994 0 + 32121 WT5 195 TIP3 H1 HT 0.417 1.008 0 + 32122 WT5 195 TIP3 H2 HT 0.417 1.008 0 + 32123 WT5 196 TIP3 OH2 OT -0.834 15.9994 0 + 32124 WT5 196 TIP3 H1 HT 0.417 1.008 0 + 32125 WT5 196 TIP3 H2 HT 0.417 1.008 0 + 32126 WT5 198 TIP3 OH2 OT -0.834 15.9994 0 + 32127 WT5 198 TIP3 H1 HT 0.417 1.008 0 + 32128 WT5 198 TIP3 H2 HT 0.417 1.008 0 + 32129 WT5 201 TIP3 OH2 OT -0.834 15.9994 0 + 32130 WT5 201 TIP3 H1 HT 0.417 1.008 0 + 32131 WT5 201 TIP3 H2 HT 0.417 1.008 0 + 32132 WT5 205 TIP3 OH2 OT -0.834 15.9994 0 + 32133 WT5 205 TIP3 H1 HT 0.417 1.008 0 + 32134 WT5 205 TIP3 H2 HT 0.417 1.008 0 + 32135 WT5 207 TIP3 OH2 OT -0.834 15.9994 0 + 32136 WT5 207 TIP3 H1 HT 0.417 1.008 0 + 32137 WT5 207 TIP3 H2 HT 0.417 1.008 0 + 32138 WT5 213 TIP3 OH2 OT -0.834 15.9994 0 + 32139 WT5 213 TIP3 H1 HT 0.417 1.008 0 + 32140 WT5 213 TIP3 H2 HT 0.417 1.008 0 + 32141 WT5 225 TIP3 OH2 OT -0.834 15.9994 0 + 32142 WT5 225 TIP3 H1 HT 0.417 1.008 0 + 32143 WT5 225 TIP3 H2 HT 0.417 1.008 0 + 32144 WT5 227 TIP3 OH2 OT -0.834 15.9994 0 + 32145 WT5 227 TIP3 H1 HT 0.417 1.008 0 + 32146 WT5 227 TIP3 H2 HT 0.417 1.008 0 + 32147 WT5 234 TIP3 OH2 OT -0.834 15.9994 0 + 32148 WT5 234 TIP3 H1 HT 0.417 1.008 0 + 32149 WT5 234 TIP3 H2 HT 0.417 1.008 0 + 32150 WT5 237 TIP3 OH2 OT -0.834 15.9994 0 + 32151 WT5 237 TIP3 H1 HT 0.417 1.008 0 + 32152 WT5 237 TIP3 H2 HT 0.417 1.008 0 + 32153 WT5 248 TIP3 OH2 OT -0.834 15.9994 0 + 32154 WT5 248 TIP3 H1 HT 0.417 1.008 0 + 32155 WT5 248 TIP3 H2 HT 0.417 1.008 0 + 32156 WT5 250 TIP3 OH2 OT -0.834 15.9994 0 + 32157 WT5 250 TIP3 H1 HT 0.417 1.008 0 + 32158 WT5 250 TIP3 H2 HT 0.417 1.008 0 + 32159 WT5 251 TIP3 OH2 OT -0.834 15.9994 0 + 32160 WT5 251 TIP3 H1 HT 0.417 1.008 0 + 32161 WT5 251 TIP3 H2 HT 0.417 1.008 0 + 32162 WT5 261 TIP3 OH2 OT -0.834 15.9994 0 + 32163 WT5 261 TIP3 H1 HT 0.417 1.008 0 + 32164 WT5 261 TIP3 H2 HT 0.417 1.008 0 + 32165 WT5 267 TIP3 OH2 OT -0.834 15.9994 0 + 32166 WT5 267 TIP3 H1 HT 0.417 1.008 0 + 32167 WT5 267 TIP3 H2 HT 0.417 1.008 0 + 32168 WT5 268 TIP3 OH2 OT -0.834 15.9994 0 + 32169 WT5 268 TIP3 H1 HT 0.417 1.008 0 + 32170 WT5 268 TIP3 H2 HT 0.417 1.008 0 + 32171 WT5 283 TIP3 OH2 OT -0.834 15.9994 0 + 32172 WT5 283 TIP3 H1 HT 0.417 1.008 0 + 32173 WT5 283 TIP3 H2 HT 0.417 1.008 0 + 32174 WT5 285 TIP3 OH2 OT -0.834 15.9994 0 + 32175 WT5 285 TIP3 H1 HT 0.417 1.008 0 + 32176 WT5 285 TIP3 H2 HT 0.417 1.008 0 + 32177 WT5 292 TIP3 OH2 OT -0.834 15.9994 0 + 32178 WT5 292 TIP3 H1 HT 0.417 1.008 0 + 32179 WT5 292 TIP3 H2 HT 0.417 1.008 0 + 32180 WT5 303 TIP3 OH2 OT -0.834 15.9994 0 + 32181 WT5 303 TIP3 H1 HT 0.417 1.008 0 + 32182 WT5 303 TIP3 H2 HT 0.417 1.008 0 + 32183 WT5 306 TIP3 OH2 OT -0.834 15.9994 0 + 32184 WT5 306 TIP3 H1 HT 0.417 1.008 0 + 32185 WT5 306 TIP3 H2 HT 0.417 1.008 0 + 32186 WT5 307 TIP3 OH2 OT -0.834 15.9994 0 + 32187 WT5 307 TIP3 H1 HT 0.417 1.008 0 + 32188 WT5 307 TIP3 H2 HT 0.417 1.008 0 + 32189 WT5 309 TIP3 OH2 OT -0.834 15.9994 0 + 32190 WT5 309 TIP3 H1 HT 0.417 1.008 0 + 32191 WT5 309 TIP3 H2 HT 0.417 1.008 0 + 32192 WT5 311 TIP3 OH2 OT -0.834 15.9994 0 + 32193 WT5 311 TIP3 H1 HT 0.417 1.008 0 + 32194 WT5 311 TIP3 H2 HT 0.417 1.008 0 + 32195 WT5 313 TIP3 OH2 OT -0.834 15.9994 0 + 32196 WT5 313 TIP3 H1 HT 0.417 1.008 0 + 32197 WT5 313 TIP3 H2 HT 0.417 1.008 0 + 32198 WT5 314 TIP3 OH2 OT -0.834 15.9994 0 + 32199 WT5 314 TIP3 H1 HT 0.417 1.008 0 + 32200 WT5 314 TIP3 H2 HT 0.417 1.008 0 + 32201 WT5 323 TIP3 OH2 OT -0.834 15.9994 0 + 32202 WT5 323 TIP3 H1 HT 0.417 1.008 0 + 32203 WT5 323 TIP3 H2 HT 0.417 1.008 0 + 32204 WT5 325 TIP3 OH2 OT -0.834 15.9994 0 + 32205 WT5 325 TIP3 H1 HT 0.417 1.008 0 + 32206 WT5 325 TIP3 H2 HT 0.417 1.008 0 + 32207 WT5 326 TIP3 OH2 OT -0.834 15.9994 0 + 32208 WT5 326 TIP3 H1 HT 0.417 1.008 0 + 32209 WT5 326 TIP3 H2 HT 0.417 1.008 0 + 32210 WT5 327 TIP3 OH2 OT -0.834 15.9994 0 + 32211 WT5 327 TIP3 H1 HT 0.417 1.008 0 + 32212 WT5 327 TIP3 H2 HT 0.417 1.008 0 + 32213 WT5 328 TIP3 OH2 OT -0.834 15.9994 0 + 32214 WT5 328 TIP3 H1 HT 0.417 1.008 0 + 32215 WT5 328 TIP3 H2 HT 0.417 1.008 0 + 32216 WT5 329 TIP3 OH2 OT -0.834 15.9994 0 + 32217 WT5 329 TIP3 H1 HT 0.417 1.008 0 + 32218 WT5 329 TIP3 H2 HT 0.417 1.008 0 + 32219 WT5 336 TIP3 OH2 OT -0.834 15.9994 0 + 32220 WT5 336 TIP3 H1 HT 0.417 1.008 0 + 32221 WT5 336 TIP3 H2 HT 0.417 1.008 0 + 32222 WT5 338 TIP3 OH2 OT -0.834 15.9994 0 + 32223 WT5 338 TIP3 H1 HT 0.417 1.008 0 + 32224 WT5 338 TIP3 H2 HT 0.417 1.008 0 + 32225 WT5 344 TIP3 OH2 OT -0.834 15.9994 0 + 32226 WT5 344 TIP3 H1 HT 0.417 1.008 0 + 32227 WT5 344 TIP3 H2 HT 0.417 1.008 0 + 32228 WT5 347 TIP3 OH2 OT -0.834 15.9994 0 + 32229 WT5 347 TIP3 H1 HT 0.417 1.008 0 + 32230 WT5 347 TIP3 H2 HT 0.417 1.008 0 + 32231 WT5 349 TIP3 OH2 OT -0.834 15.9994 0 + 32232 WT5 349 TIP3 H1 HT 0.417 1.008 0 + 32233 WT5 349 TIP3 H2 HT 0.417 1.008 0 + 32234 WT5 352 TIP3 OH2 OT -0.834 15.9994 0 + 32235 WT5 352 TIP3 H1 HT 0.417 1.008 0 + 32236 WT5 352 TIP3 H2 HT 0.417 1.008 0 + 32237 WT5 359 TIP3 OH2 OT -0.834 15.9994 0 + 32238 WT5 359 TIP3 H1 HT 0.417 1.008 0 + 32239 WT5 359 TIP3 H2 HT 0.417 1.008 0 + 32240 WT5 368 TIP3 OH2 OT -0.834 15.9994 0 + 32241 WT5 368 TIP3 H1 HT 0.417 1.008 0 + 32242 WT5 368 TIP3 H2 HT 0.417 1.008 0 + 32243 WT5 369 TIP3 OH2 OT -0.834 15.9994 0 + 32244 WT5 369 TIP3 H1 HT 0.417 1.008 0 + 32245 WT5 369 TIP3 H2 HT 0.417 1.008 0 + 32246 WT5 371 TIP3 OH2 OT -0.834 15.9994 0 + 32247 WT5 371 TIP3 H1 HT 0.417 1.008 0 + 32248 WT5 371 TIP3 H2 HT 0.417 1.008 0 + 32249 WT5 372 TIP3 OH2 OT -0.834 15.9994 0 + 32250 WT5 372 TIP3 H1 HT 0.417 1.008 0 + 32251 WT5 372 TIP3 H2 HT 0.417 1.008 0 + 32252 WT5 379 TIP3 OH2 OT -0.834 15.9994 0 + 32253 WT5 379 TIP3 H1 HT 0.417 1.008 0 + 32254 WT5 379 TIP3 H2 HT 0.417 1.008 0 + 32255 WT5 384 TIP3 OH2 OT -0.834 15.9994 0 + 32256 WT5 384 TIP3 H1 HT 0.417 1.008 0 + 32257 WT5 384 TIP3 H2 HT 0.417 1.008 0 + 32258 WT5 389 TIP3 OH2 OT -0.834 15.9994 0 + 32259 WT5 389 TIP3 H1 HT 0.417 1.008 0 + 32260 WT5 389 TIP3 H2 HT 0.417 1.008 0 + 32261 WT5 390 TIP3 OH2 OT -0.834 15.9994 0 + 32262 WT5 390 TIP3 H1 HT 0.417 1.008 0 + 32263 WT5 390 TIP3 H2 HT 0.417 1.008 0 + 32264 WT5 391 TIP3 OH2 OT -0.834 15.9994 0 + 32265 WT5 391 TIP3 H1 HT 0.417 1.008 0 + 32266 WT5 391 TIP3 H2 HT 0.417 1.008 0 + 32267 WT5 399 TIP3 OH2 OT -0.834 15.9994 0 + 32268 WT5 399 TIP3 H1 HT 0.417 1.008 0 + 32269 WT5 399 TIP3 H2 HT 0.417 1.008 0 + 32270 WT5 400 TIP3 OH2 OT -0.834 15.9994 0 + 32271 WT5 400 TIP3 H1 HT 0.417 1.008 0 + 32272 WT5 400 TIP3 H2 HT 0.417 1.008 0 + 32273 WT5 401 TIP3 OH2 OT -0.834 15.9994 0 + 32274 WT5 401 TIP3 H1 HT 0.417 1.008 0 + 32275 WT5 401 TIP3 H2 HT 0.417 1.008 0 + 32276 WT5 409 TIP3 OH2 OT -0.834 15.9994 0 + 32277 WT5 409 TIP3 H1 HT 0.417 1.008 0 + 32278 WT5 409 TIP3 H2 HT 0.417 1.008 0 + 32279 WT5 417 TIP3 OH2 OT -0.834 15.9994 0 + 32280 WT5 417 TIP3 H1 HT 0.417 1.008 0 + 32281 WT5 417 TIP3 H2 HT 0.417 1.008 0 + 32282 WT5 418 TIP3 OH2 OT -0.834 15.9994 0 + 32283 WT5 418 TIP3 H1 HT 0.417 1.008 0 + 32284 WT5 418 TIP3 H2 HT 0.417 1.008 0 + 32285 WT5 419 TIP3 OH2 OT -0.834 15.9994 0 + 32286 WT5 419 TIP3 H1 HT 0.417 1.008 0 + 32287 WT5 419 TIP3 H2 HT 0.417 1.008 0 + 32288 WT5 422 TIP3 OH2 OT -0.834 15.9994 0 + 32289 WT5 422 TIP3 H1 HT 0.417 1.008 0 + 32290 WT5 422 TIP3 H2 HT 0.417 1.008 0 + 32291 WT5 425 TIP3 OH2 OT -0.834 15.9994 0 + 32292 WT5 425 TIP3 H1 HT 0.417 1.008 0 + 32293 WT5 425 TIP3 H2 HT 0.417 1.008 0 + 32294 WT5 427 TIP3 OH2 OT -0.834 15.9994 0 + 32295 WT5 427 TIP3 H1 HT 0.417 1.008 0 + 32296 WT5 427 TIP3 H2 HT 0.417 1.008 0 + 32297 WT5 431 TIP3 OH2 OT -0.834 15.9994 0 + 32298 WT5 431 TIP3 H1 HT 0.417 1.008 0 + 32299 WT5 431 TIP3 H2 HT 0.417 1.008 0 + 32300 WT5 433 TIP3 OH2 OT -0.834 15.9994 0 + 32301 WT5 433 TIP3 H1 HT 0.417 1.008 0 + 32302 WT5 433 TIP3 H2 HT 0.417 1.008 0 + 32303 WT5 446 TIP3 OH2 OT -0.834 15.9994 0 + 32304 WT5 446 TIP3 H1 HT 0.417 1.008 0 + 32305 WT5 446 TIP3 H2 HT 0.417 1.008 0 + 32306 WT5 460 TIP3 OH2 OT -0.834 15.9994 0 + 32307 WT5 460 TIP3 H1 HT 0.417 1.008 0 + 32308 WT5 460 TIP3 H2 HT 0.417 1.008 0 + 32309 WT5 462 TIP3 OH2 OT -0.834 15.9994 0 + 32310 WT5 462 TIP3 H1 HT 0.417 1.008 0 + 32311 WT5 462 TIP3 H2 HT 0.417 1.008 0 + 32312 WT5 463 TIP3 OH2 OT -0.834 15.9994 0 + 32313 WT5 463 TIP3 H1 HT 0.417 1.008 0 + 32314 WT5 463 TIP3 H2 HT 0.417 1.008 0 + 32315 WT5 470 TIP3 OH2 OT -0.834 15.9994 0 + 32316 WT5 470 TIP3 H1 HT 0.417 1.008 0 + 32317 WT5 470 TIP3 H2 HT 0.417 1.008 0 + 32318 WT5 472 TIP3 OH2 OT -0.834 15.9994 0 + 32319 WT5 472 TIP3 H1 HT 0.417 1.008 0 + 32320 WT5 472 TIP3 H2 HT 0.417 1.008 0 + 32321 WT5 476 TIP3 OH2 OT -0.834 15.9994 0 + 32322 WT5 476 TIP3 H1 HT 0.417 1.008 0 + 32323 WT5 476 TIP3 H2 HT 0.417 1.008 0 + 32324 WT5 480 TIP3 OH2 OT -0.834 15.9994 0 + 32325 WT5 480 TIP3 H1 HT 0.417 1.008 0 + 32326 WT5 480 TIP3 H2 HT 0.417 1.008 0 + 32327 WT5 481 TIP3 OH2 OT -0.834 15.9994 0 + 32328 WT5 481 TIP3 H1 HT 0.417 1.008 0 + 32329 WT5 481 TIP3 H2 HT 0.417 1.008 0 + 32330 WT5 485 TIP3 OH2 OT -0.834 15.9994 0 + 32331 WT5 485 TIP3 H1 HT 0.417 1.008 0 + 32332 WT5 485 TIP3 H2 HT 0.417 1.008 0 + 32333 WT5 486 TIP3 OH2 OT -0.834 15.9994 0 + 32334 WT5 486 TIP3 H1 HT 0.417 1.008 0 + 32335 WT5 486 TIP3 H2 HT 0.417 1.008 0 + 32336 WT5 489 TIP3 OH2 OT -0.834 15.9994 0 + 32337 WT5 489 TIP3 H1 HT 0.417 1.008 0 + 32338 WT5 489 TIP3 H2 HT 0.417 1.008 0 + 32339 WT5 490 TIP3 OH2 OT -0.834 15.9994 0 + 32340 WT5 490 TIP3 H1 HT 0.417 1.008 0 + 32341 WT5 490 TIP3 H2 HT 0.417 1.008 0 + 32342 WT5 491 TIP3 OH2 OT -0.834 15.9994 0 + 32343 WT5 491 TIP3 H1 HT 0.417 1.008 0 + 32344 WT5 491 TIP3 H2 HT 0.417 1.008 0 + 32345 WT5 494 TIP3 OH2 OT -0.834 15.9994 0 + 32346 WT5 494 TIP3 H1 HT 0.417 1.008 0 + 32347 WT5 494 TIP3 H2 HT 0.417 1.008 0 + 32348 WT5 496 TIP3 OH2 OT -0.834 15.9994 0 + 32349 WT5 496 TIP3 H1 HT 0.417 1.008 0 + 32350 WT5 496 TIP3 H2 HT 0.417 1.008 0 + 32351 WT5 501 TIP3 OH2 OT -0.834 15.9994 0 + 32352 WT5 501 TIP3 H1 HT 0.417 1.008 0 + 32353 WT5 501 TIP3 H2 HT 0.417 1.008 0 + 32354 WT5 502 TIP3 OH2 OT -0.834 15.9994 0 + 32355 WT5 502 TIP3 H1 HT 0.417 1.008 0 + 32356 WT5 502 TIP3 H2 HT 0.417 1.008 0 + 32357 WT5 503 TIP3 OH2 OT -0.834 15.9994 0 + 32358 WT5 503 TIP3 H1 HT 0.417 1.008 0 + 32359 WT5 503 TIP3 H2 HT 0.417 1.008 0 + 32360 WT5 506 TIP3 OH2 OT -0.834 15.9994 0 + 32361 WT5 506 TIP3 H1 HT 0.417 1.008 0 + 32362 WT5 506 TIP3 H2 HT 0.417 1.008 0 + 32363 WT5 509 TIP3 OH2 OT -0.834 15.9994 0 + 32364 WT5 509 TIP3 H1 HT 0.417 1.008 0 + 32365 WT5 509 TIP3 H2 HT 0.417 1.008 0 + 32366 WT5 511 TIP3 OH2 OT -0.834 15.9994 0 + 32367 WT5 511 TIP3 H1 HT 0.417 1.008 0 + 32368 WT5 511 TIP3 H2 HT 0.417 1.008 0 + 32369 WT5 515 TIP3 OH2 OT -0.834 15.9994 0 + 32370 WT5 515 TIP3 H1 HT 0.417 1.008 0 + 32371 WT5 515 TIP3 H2 HT 0.417 1.008 0 + 32372 WT5 516 TIP3 OH2 OT -0.834 15.9994 0 + 32373 WT5 516 TIP3 H1 HT 0.417 1.008 0 + 32374 WT5 516 TIP3 H2 HT 0.417 1.008 0 + 32375 WT5 520 TIP3 OH2 OT -0.834 15.9994 0 + 32376 WT5 520 TIP3 H1 HT 0.417 1.008 0 + 32377 WT5 520 TIP3 H2 HT 0.417 1.008 0 + 32378 WT5 521 TIP3 OH2 OT -0.834 15.9994 0 + 32379 WT5 521 TIP3 H1 HT 0.417 1.008 0 + 32380 WT5 521 TIP3 H2 HT 0.417 1.008 0 + 32381 WT5 526 TIP3 OH2 OT -0.834 15.9994 0 + 32382 WT5 526 TIP3 H1 HT 0.417 1.008 0 + 32383 WT5 526 TIP3 H2 HT 0.417 1.008 0 + 32384 WT5 533 TIP3 OH2 OT -0.834 15.9994 0 + 32385 WT5 533 TIP3 H1 HT 0.417 1.008 0 + 32386 WT5 533 TIP3 H2 HT 0.417 1.008 0 + 32387 WT5 540 TIP3 OH2 OT -0.834 15.9994 0 + 32388 WT5 540 TIP3 H1 HT 0.417 1.008 0 + 32389 WT5 540 TIP3 H2 HT 0.417 1.008 0 + 32390 WT5 541 TIP3 OH2 OT -0.834 15.9994 0 + 32391 WT5 541 TIP3 H1 HT 0.417 1.008 0 + 32392 WT5 541 TIP3 H2 HT 0.417 1.008 0 + 32393 WT5 543 TIP3 OH2 OT -0.834 15.9994 0 + 32394 WT5 543 TIP3 H1 HT 0.417 1.008 0 + 32395 WT5 543 TIP3 H2 HT 0.417 1.008 0 + 32396 WT5 545 TIP3 OH2 OT -0.834 15.9994 0 + 32397 WT5 545 TIP3 H1 HT 0.417 1.008 0 + 32398 WT5 545 TIP3 H2 HT 0.417 1.008 0 + 32399 WT5 548 TIP3 OH2 OT -0.834 15.9994 0 + 32400 WT5 548 TIP3 H1 HT 0.417 1.008 0 + 32401 WT5 548 TIP3 H2 HT 0.417 1.008 0 + 32402 WT5 550 TIP3 OH2 OT -0.834 15.9994 0 + 32403 WT5 550 TIP3 H1 HT 0.417 1.008 0 + 32404 WT5 550 TIP3 H2 HT 0.417 1.008 0 + 32405 WT5 551 TIP3 OH2 OT -0.834 15.9994 0 + 32406 WT5 551 TIP3 H1 HT 0.417 1.008 0 + 32407 WT5 551 TIP3 H2 HT 0.417 1.008 0 + 32408 WT5 554 TIP3 OH2 OT -0.834 15.9994 0 + 32409 WT5 554 TIP3 H1 HT 0.417 1.008 0 + 32410 WT5 554 TIP3 H2 HT 0.417 1.008 0 + 32411 WT5 555 TIP3 OH2 OT -0.834 15.9994 0 + 32412 WT5 555 TIP3 H1 HT 0.417 1.008 0 + 32413 WT5 555 TIP3 H2 HT 0.417 1.008 0 + 32414 WT5 556 TIP3 OH2 OT -0.834 15.9994 0 + 32415 WT5 556 TIP3 H1 HT 0.417 1.008 0 + 32416 WT5 556 TIP3 H2 HT 0.417 1.008 0 + 32417 WT5 562 TIP3 OH2 OT -0.834 15.9994 0 + 32418 WT5 562 TIP3 H1 HT 0.417 1.008 0 + 32419 WT5 562 TIP3 H2 HT 0.417 1.008 0 + 32420 WT5 564 TIP3 OH2 OT -0.834 15.9994 0 + 32421 WT5 564 TIP3 H1 HT 0.417 1.008 0 + 32422 WT5 564 TIP3 H2 HT 0.417 1.008 0 + 32423 WT5 566 TIP3 OH2 OT -0.834 15.9994 0 + 32424 WT5 566 TIP3 H1 HT 0.417 1.008 0 + 32425 WT5 566 TIP3 H2 HT 0.417 1.008 0 + 32426 WT5 570 TIP3 OH2 OT -0.834 15.9994 0 + 32427 WT5 570 TIP3 H1 HT 0.417 1.008 0 + 32428 WT5 570 TIP3 H2 HT 0.417 1.008 0 + 32429 WT5 573 TIP3 OH2 OT -0.834 15.9994 0 + 32430 WT5 573 TIP3 H1 HT 0.417 1.008 0 + 32431 WT5 573 TIP3 H2 HT 0.417 1.008 0 + 32432 WT5 575 TIP3 OH2 OT -0.834 15.9994 0 + 32433 WT5 575 TIP3 H1 HT 0.417 1.008 0 + 32434 WT5 575 TIP3 H2 HT 0.417 1.008 0 + 32435 WT5 576 TIP3 OH2 OT -0.834 15.9994 0 + 32436 WT5 576 TIP3 H1 HT 0.417 1.008 0 + 32437 WT5 576 TIP3 H2 HT 0.417 1.008 0 + 32438 WT5 578 TIP3 OH2 OT -0.834 15.9994 0 + 32439 WT5 578 TIP3 H1 HT 0.417 1.008 0 + 32440 WT5 578 TIP3 H2 HT 0.417 1.008 0 + 32441 WT5 581 TIP3 OH2 OT -0.834 15.9994 0 + 32442 WT5 581 TIP3 H1 HT 0.417 1.008 0 + 32443 WT5 581 TIP3 H2 HT 0.417 1.008 0 + 32444 WT5 584 TIP3 OH2 OT -0.834 15.9994 0 + 32445 WT5 584 TIP3 H1 HT 0.417 1.008 0 + 32446 WT5 584 TIP3 H2 HT 0.417 1.008 0 + 32447 WT5 586 TIP3 OH2 OT -0.834 15.9994 0 + 32448 WT5 586 TIP3 H1 HT 0.417 1.008 0 + 32449 WT5 586 TIP3 H2 HT 0.417 1.008 0 + 32450 WT5 591 TIP3 OH2 OT -0.834 15.9994 0 + 32451 WT5 591 TIP3 H1 HT 0.417 1.008 0 + 32452 WT5 591 TIP3 H2 HT 0.417 1.008 0 + 32453 WT5 593 TIP3 OH2 OT -0.834 15.9994 0 + 32454 WT5 593 TIP3 H1 HT 0.417 1.008 0 + 32455 WT5 593 TIP3 H2 HT 0.417 1.008 0 + 32456 WT5 594 TIP3 OH2 OT -0.834 15.9994 0 + 32457 WT5 594 TIP3 H1 HT 0.417 1.008 0 + 32458 WT5 594 TIP3 H2 HT 0.417 1.008 0 + 32459 WT5 599 TIP3 OH2 OT -0.834 15.9994 0 + 32460 WT5 599 TIP3 H1 HT 0.417 1.008 0 + 32461 WT5 599 TIP3 H2 HT 0.417 1.008 0 + 32462 WT5 600 TIP3 OH2 OT -0.834 15.9994 0 + 32463 WT5 600 TIP3 H1 HT 0.417 1.008 0 + 32464 WT5 600 TIP3 H2 HT 0.417 1.008 0 + 32465 WT5 602 TIP3 OH2 OT -0.834 15.9994 0 + 32466 WT5 602 TIP3 H1 HT 0.417 1.008 0 + 32467 WT5 602 TIP3 H2 HT 0.417 1.008 0 + 32468 WT5 606 TIP3 OH2 OT -0.834 15.9994 0 + 32469 WT5 606 TIP3 H1 HT 0.417 1.008 0 + 32470 WT5 606 TIP3 H2 HT 0.417 1.008 0 + 32471 WT5 610 TIP3 OH2 OT -0.834 15.9994 0 + 32472 WT5 610 TIP3 H1 HT 0.417 1.008 0 + 32473 WT5 610 TIP3 H2 HT 0.417 1.008 0 + 32474 WT5 616 TIP3 OH2 OT -0.834 15.9994 0 + 32475 WT5 616 TIP3 H1 HT 0.417 1.008 0 + 32476 WT5 616 TIP3 H2 HT 0.417 1.008 0 + 32477 WT5 619 TIP3 OH2 OT -0.834 15.9994 0 + 32478 WT5 619 TIP3 H1 HT 0.417 1.008 0 + 32479 WT5 619 TIP3 H2 HT 0.417 1.008 0 + 32480 WT5 626 TIP3 OH2 OT -0.834 15.9994 0 + 32481 WT5 626 TIP3 H1 HT 0.417 1.008 0 + 32482 WT5 626 TIP3 H2 HT 0.417 1.008 0 + 32483 WT5 629 TIP3 OH2 OT -0.834 15.9994 0 + 32484 WT5 629 TIP3 H1 HT 0.417 1.008 0 + 32485 WT5 629 TIP3 H2 HT 0.417 1.008 0 + 32486 WT5 638 TIP3 OH2 OT -0.834 15.9994 0 + 32487 WT5 638 TIP3 H1 HT 0.417 1.008 0 + 32488 WT5 638 TIP3 H2 HT 0.417 1.008 0 + 32489 WT5 639 TIP3 OH2 OT -0.834 15.9994 0 + 32490 WT5 639 TIP3 H1 HT 0.417 1.008 0 + 32491 WT5 639 TIP3 H2 HT 0.417 1.008 0 + 32492 WT5 642 TIP3 OH2 OT -0.834 15.9994 0 + 32493 WT5 642 TIP3 H1 HT 0.417 1.008 0 + 32494 WT5 642 TIP3 H2 HT 0.417 1.008 0 + 32495 WT5 649 TIP3 OH2 OT -0.834 15.9994 0 + 32496 WT5 649 TIP3 H1 HT 0.417 1.008 0 + 32497 WT5 649 TIP3 H2 HT 0.417 1.008 0 + 32498 WT5 650 TIP3 OH2 OT -0.834 15.9994 0 + 32499 WT5 650 TIP3 H1 HT 0.417 1.008 0 + 32500 WT5 650 TIP3 H2 HT 0.417 1.008 0 + 32501 WT5 653 TIP3 OH2 OT -0.834 15.9994 0 + 32502 WT5 653 TIP3 H1 HT 0.417 1.008 0 + 32503 WT5 653 TIP3 H2 HT 0.417 1.008 0 + 32504 WT5 662 TIP3 OH2 OT -0.834 15.9994 0 + 32505 WT5 662 TIP3 H1 HT 0.417 1.008 0 + 32506 WT5 662 TIP3 H2 HT 0.417 1.008 0 + 32507 WT5 666 TIP3 OH2 OT -0.834 15.9994 0 + 32508 WT5 666 TIP3 H1 HT 0.417 1.008 0 + 32509 WT5 666 TIP3 H2 HT 0.417 1.008 0 + 32510 WT5 668 TIP3 OH2 OT -0.834 15.9994 0 + 32511 WT5 668 TIP3 H1 HT 0.417 1.008 0 + 32512 WT5 668 TIP3 H2 HT 0.417 1.008 0 + 32513 WT5 671 TIP3 OH2 OT -0.834 15.9994 0 + 32514 WT5 671 TIP3 H1 HT 0.417 1.008 0 + 32515 WT5 671 TIP3 H2 HT 0.417 1.008 0 + 32516 WT5 673 TIP3 OH2 OT -0.834 15.9994 0 + 32517 WT5 673 TIP3 H1 HT 0.417 1.008 0 + 32518 WT5 673 TIP3 H2 HT 0.417 1.008 0 + 32519 WT5 677 TIP3 OH2 OT -0.834 15.9994 0 + 32520 WT5 677 TIP3 H1 HT 0.417 1.008 0 + 32521 WT5 677 TIP3 H2 HT 0.417 1.008 0 + 32522 WT5 678 TIP3 OH2 OT -0.834 15.9994 0 + 32523 WT5 678 TIP3 H1 HT 0.417 1.008 0 + 32524 WT5 678 TIP3 H2 HT 0.417 1.008 0 + 32525 WT5 684 TIP3 OH2 OT -0.834 15.9994 0 + 32526 WT5 684 TIP3 H1 HT 0.417 1.008 0 + 32527 WT5 684 TIP3 H2 HT 0.417 1.008 0 + 32528 WT5 688 TIP3 OH2 OT -0.834 15.9994 0 + 32529 WT5 688 TIP3 H1 HT 0.417 1.008 0 + 32530 WT5 688 TIP3 H2 HT 0.417 1.008 0 + 32531 WT5 691 TIP3 OH2 OT -0.834 15.9994 0 + 32532 WT5 691 TIP3 H1 HT 0.417 1.008 0 + 32533 WT5 691 TIP3 H2 HT 0.417 1.008 0 + 32534 WT5 704 TIP3 OH2 OT -0.834 15.9994 0 + 32535 WT5 704 TIP3 H1 HT 0.417 1.008 0 + 32536 WT5 704 TIP3 H2 HT 0.417 1.008 0 + 32537 WT5 707 TIP3 OH2 OT -0.834 15.9994 0 + 32538 WT5 707 TIP3 H1 HT 0.417 1.008 0 + 32539 WT5 707 TIP3 H2 HT 0.417 1.008 0 + 32540 WT5 711 TIP3 OH2 OT -0.834 15.9994 0 + 32541 WT5 711 TIP3 H1 HT 0.417 1.008 0 + 32542 WT5 711 TIP3 H2 HT 0.417 1.008 0 + 32543 WT5 715 TIP3 OH2 OT -0.834 15.9994 0 + 32544 WT5 715 TIP3 H1 HT 0.417 1.008 0 + 32545 WT5 715 TIP3 H2 HT 0.417 1.008 0 + 32546 WT5 717 TIP3 OH2 OT -0.834 15.9994 0 + 32547 WT5 717 TIP3 H1 HT 0.417 1.008 0 + 32548 WT5 717 TIP3 H2 HT 0.417 1.008 0 + 32549 WT5 721 TIP3 OH2 OT -0.834 15.9994 0 + 32550 WT5 721 TIP3 H1 HT 0.417 1.008 0 + 32551 WT5 721 TIP3 H2 HT 0.417 1.008 0 + 32552 WT5 722 TIP3 OH2 OT -0.834 15.9994 0 + 32553 WT5 722 TIP3 H1 HT 0.417 1.008 0 + 32554 WT5 722 TIP3 H2 HT 0.417 1.008 0 + 32555 WT5 726 TIP3 OH2 OT -0.834 15.9994 0 + 32556 WT5 726 TIP3 H1 HT 0.417 1.008 0 + 32557 WT5 726 TIP3 H2 HT 0.417 1.008 0 + 32558 WT5 733 TIP3 OH2 OT -0.834 15.9994 0 + 32559 WT5 733 TIP3 H1 HT 0.417 1.008 0 + 32560 WT5 733 TIP3 H2 HT 0.417 1.008 0 + 32561 WT5 738 TIP3 OH2 OT -0.834 15.9994 0 + 32562 WT5 738 TIP3 H1 HT 0.417 1.008 0 + 32563 WT5 738 TIP3 H2 HT 0.417 1.008 0 + 32564 WT5 746 TIP3 OH2 OT -0.834 15.9994 0 + 32565 WT5 746 TIP3 H1 HT 0.417 1.008 0 + 32566 WT5 746 TIP3 H2 HT 0.417 1.008 0 + 32567 WT5 749 TIP3 OH2 OT -0.834 15.9994 0 + 32568 WT5 749 TIP3 H1 HT 0.417 1.008 0 + 32569 WT5 749 TIP3 H2 HT 0.417 1.008 0 + 32570 WT5 753 TIP3 OH2 OT -0.834 15.9994 0 + 32571 WT5 753 TIP3 H1 HT 0.417 1.008 0 + 32572 WT5 753 TIP3 H2 HT 0.417 1.008 0 + 32573 WT5 754 TIP3 OH2 OT -0.834 15.9994 0 + 32574 WT5 754 TIP3 H1 HT 0.417 1.008 0 + 32575 WT5 754 TIP3 H2 HT 0.417 1.008 0 + 32576 WT5 761 TIP3 OH2 OT -0.834 15.9994 0 + 32577 WT5 761 TIP3 H1 HT 0.417 1.008 0 + 32578 WT5 761 TIP3 H2 HT 0.417 1.008 0 + 32579 WT5 766 TIP3 OH2 OT -0.834 15.9994 0 + 32580 WT5 766 TIP3 H1 HT 0.417 1.008 0 + 32581 WT5 766 TIP3 H2 HT 0.417 1.008 0 + 32582 WT5 768 TIP3 OH2 OT -0.834 15.9994 0 + 32583 WT5 768 TIP3 H1 HT 0.417 1.008 0 + 32584 WT5 768 TIP3 H2 HT 0.417 1.008 0 + 32585 WT5 771 TIP3 OH2 OT -0.834 15.9994 0 + 32586 WT5 771 TIP3 H1 HT 0.417 1.008 0 + 32587 WT5 771 TIP3 H2 HT 0.417 1.008 0 + 32588 WT5 773 TIP3 OH2 OT -0.834 15.9994 0 + 32589 WT5 773 TIP3 H1 HT 0.417 1.008 0 + 32590 WT5 773 TIP3 H2 HT 0.417 1.008 0 + 32591 WT5 778 TIP3 OH2 OT -0.834 15.9994 0 + 32592 WT5 778 TIP3 H1 HT 0.417 1.008 0 + 32593 WT5 778 TIP3 H2 HT 0.417 1.008 0 + 32594 WT5 779 TIP3 OH2 OT -0.834 15.9994 0 + 32595 WT5 779 TIP3 H1 HT 0.417 1.008 0 + 32596 WT5 779 TIP3 H2 HT 0.417 1.008 0 + 32597 WT5 782 TIP3 OH2 OT -0.834 15.9994 0 + 32598 WT5 782 TIP3 H1 HT 0.417 1.008 0 + 32599 WT5 782 TIP3 H2 HT 0.417 1.008 0 + 32600 WT5 792 TIP3 OH2 OT -0.834 15.9994 0 + 32601 WT5 792 TIP3 H1 HT 0.417 1.008 0 + 32602 WT5 792 TIP3 H2 HT 0.417 1.008 0 + 32603 WT5 798 TIP3 OH2 OT -0.834 15.9994 0 + 32604 WT5 798 TIP3 H1 HT 0.417 1.008 0 + 32605 WT5 798 TIP3 H2 HT 0.417 1.008 0 + 32606 WT5 807 TIP3 OH2 OT -0.834 15.9994 0 + 32607 WT5 807 TIP3 H1 HT 0.417 1.008 0 + 32608 WT5 807 TIP3 H2 HT 0.417 1.008 0 + 32609 WT5 808 TIP3 OH2 OT -0.834 15.9994 0 + 32610 WT5 808 TIP3 H1 HT 0.417 1.008 0 + 32611 WT5 808 TIP3 H2 HT 0.417 1.008 0 + 32612 WT5 812 TIP3 OH2 OT -0.834 15.9994 0 + 32613 WT5 812 TIP3 H1 HT 0.417 1.008 0 + 32614 WT5 812 TIP3 H2 HT 0.417 1.008 0 + 32615 WT5 814 TIP3 OH2 OT -0.834 15.9994 0 + 32616 WT5 814 TIP3 H1 HT 0.417 1.008 0 + 32617 WT5 814 TIP3 H2 HT 0.417 1.008 0 + 32618 WT5 818 TIP3 OH2 OT -0.834 15.9994 0 + 32619 WT5 818 TIP3 H1 HT 0.417 1.008 0 + 32620 WT5 818 TIP3 H2 HT 0.417 1.008 0 + 32621 WT5 820 TIP3 OH2 OT -0.834 15.9994 0 + 32622 WT5 820 TIP3 H1 HT 0.417 1.008 0 + 32623 WT5 820 TIP3 H2 HT 0.417 1.008 0 + 32624 WT5 821 TIP3 OH2 OT -0.834 15.9994 0 + 32625 WT5 821 TIP3 H1 HT 0.417 1.008 0 + 32626 WT5 821 TIP3 H2 HT 0.417 1.008 0 + 32627 WT5 822 TIP3 OH2 OT -0.834 15.9994 0 + 32628 WT5 822 TIP3 H1 HT 0.417 1.008 0 + 32629 WT5 822 TIP3 H2 HT 0.417 1.008 0 + 32630 WT5 824 TIP3 OH2 OT -0.834 15.9994 0 + 32631 WT5 824 TIP3 H1 HT 0.417 1.008 0 + 32632 WT5 824 TIP3 H2 HT 0.417 1.008 0 + 32633 WT5 827 TIP3 OH2 OT -0.834 15.9994 0 + 32634 WT5 827 TIP3 H1 HT 0.417 1.008 0 + 32635 WT5 827 TIP3 H2 HT 0.417 1.008 0 + 32636 WT5 829 TIP3 OH2 OT -0.834 15.9994 0 + 32637 WT5 829 TIP3 H1 HT 0.417 1.008 0 + 32638 WT5 829 TIP3 H2 HT 0.417 1.008 0 + 32639 WT5 831 TIP3 OH2 OT -0.834 15.9994 0 + 32640 WT5 831 TIP3 H1 HT 0.417 1.008 0 + 32641 WT5 831 TIP3 H2 HT 0.417 1.008 0 + 32642 WT5 834 TIP3 OH2 OT -0.834 15.9994 0 + 32643 WT5 834 TIP3 H1 HT 0.417 1.008 0 + 32644 WT5 834 TIP3 H2 HT 0.417 1.008 0 + 32645 WT5 836 TIP3 OH2 OT -0.834 15.9994 0 + 32646 WT5 836 TIP3 H1 HT 0.417 1.008 0 + 32647 WT5 836 TIP3 H2 HT 0.417 1.008 0 + 32648 WT5 839 TIP3 OH2 OT -0.834 15.9994 0 + 32649 WT5 839 TIP3 H1 HT 0.417 1.008 0 + 32650 WT5 839 TIP3 H2 HT 0.417 1.008 0 + 32651 WT5 843 TIP3 OH2 OT -0.834 15.9994 0 + 32652 WT5 843 TIP3 H1 HT 0.417 1.008 0 + 32653 WT5 843 TIP3 H2 HT 0.417 1.008 0 + 32654 WT5 846 TIP3 OH2 OT -0.834 15.9994 0 + 32655 WT5 846 TIP3 H1 HT 0.417 1.008 0 + 32656 WT5 846 TIP3 H2 HT 0.417 1.008 0 + 32657 WT5 849 TIP3 OH2 OT -0.834 15.9994 0 + 32658 WT5 849 TIP3 H1 HT 0.417 1.008 0 + 32659 WT5 849 TIP3 H2 HT 0.417 1.008 0 + 32660 WT5 852 TIP3 OH2 OT -0.834 15.9994 0 + 32661 WT5 852 TIP3 H1 HT 0.417 1.008 0 + 32662 WT5 852 TIP3 H2 HT 0.417 1.008 0 + 32663 WT5 854 TIP3 OH2 OT -0.834 15.9994 0 + 32664 WT5 854 TIP3 H1 HT 0.417 1.008 0 + 32665 WT5 854 TIP3 H2 HT 0.417 1.008 0 + 32666 WT5 859 TIP3 OH2 OT -0.834 15.9994 0 + 32667 WT5 859 TIP3 H1 HT 0.417 1.008 0 + 32668 WT5 859 TIP3 H2 HT 0.417 1.008 0 + 32669 WT5 860 TIP3 OH2 OT -0.834 15.9994 0 + 32670 WT5 860 TIP3 H1 HT 0.417 1.008 0 + 32671 WT5 860 TIP3 H2 HT 0.417 1.008 0 + 32672 WT5 868 TIP3 OH2 OT -0.834 15.9994 0 + 32673 WT5 868 TIP3 H1 HT 0.417 1.008 0 + 32674 WT5 868 TIP3 H2 HT 0.417 1.008 0 + 32675 WT5 878 TIP3 OH2 OT -0.834 15.9994 0 + 32676 WT5 878 TIP3 H1 HT 0.417 1.008 0 + 32677 WT5 878 TIP3 H2 HT 0.417 1.008 0 + 32678 WT5 880 TIP3 OH2 OT -0.834 15.9994 0 + 32679 WT5 880 TIP3 H1 HT 0.417 1.008 0 + 32680 WT5 880 TIP3 H2 HT 0.417 1.008 0 + 32681 WT5 884 TIP3 OH2 OT -0.834 15.9994 0 + 32682 WT5 884 TIP3 H1 HT 0.417 1.008 0 + 32683 WT5 884 TIP3 H2 HT 0.417 1.008 0 + 32684 WT5 889 TIP3 OH2 OT -0.834 15.9994 0 + 32685 WT5 889 TIP3 H1 HT 0.417 1.008 0 + 32686 WT5 889 TIP3 H2 HT 0.417 1.008 0 + 32687 WT5 892 TIP3 OH2 OT -0.834 15.9994 0 + 32688 WT5 892 TIP3 H1 HT 0.417 1.008 0 + 32689 WT5 892 TIP3 H2 HT 0.417 1.008 0 + 32690 WT5 895 TIP3 OH2 OT -0.834 15.9994 0 + 32691 WT5 895 TIP3 H1 HT 0.417 1.008 0 + 32692 WT5 895 TIP3 H2 HT 0.417 1.008 0 + 32693 WT5 898 TIP3 OH2 OT -0.834 15.9994 0 + 32694 WT5 898 TIP3 H1 HT 0.417 1.008 0 + 32695 WT5 898 TIP3 H2 HT 0.417 1.008 0 + 32696 WT5 901 TIP3 OH2 OT -0.834 15.9994 0 + 32697 WT5 901 TIP3 H1 HT 0.417 1.008 0 + 32698 WT5 901 TIP3 H2 HT 0.417 1.008 0 + 32699 WT5 908 TIP3 OH2 OT -0.834 15.9994 0 + 32700 WT5 908 TIP3 H1 HT 0.417 1.008 0 + 32701 WT5 908 TIP3 H2 HT 0.417 1.008 0 + 32702 WT5 910 TIP3 OH2 OT -0.834 15.9994 0 + 32703 WT5 910 TIP3 H1 HT 0.417 1.008 0 + 32704 WT5 910 TIP3 H2 HT 0.417 1.008 0 + 32705 WT5 914 TIP3 OH2 OT -0.834 15.9994 0 + 32706 WT5 914 TIP3 H1 HT 0.417 1.008 0 + 32707 WT5 914 TIP3 H2 HT 0.417 1.008 0 + 32708 WT5 919 TIP3 OH2 OT -0.834 15.9994 0 + 32709 WT5 919 TIP3 H1 HT 0.417 1.008 0 + 32710 WT5 919 TIP3 H2 HT 0.417 1.008 0 + 32711 WT5 922 TIP3 OH2 OT -0.834 15.9994 0 + 32712 WT5 922 TIP3 H1 HT 0.417 1.008 0 + 32713 WT5 922 TIP3 H2 HT 0.417 1.008 0 + 32714 WT5 928 TIP3 OH2 OT -0.834 15.9994 0 + 32715 WT5 928 TIP3 H1 HT 0.417 1.008 0 + 32716 WT5 928 TIP3 H2 HT 0.417 1.008 0 + 32717 WT5 930 TIP3 OH2 OT -0.834 15.9994 0 + 32718 WT5 930 TIP3 H1 HT 0.417 1.008 0 + 32719 WT5 930 TIP3 H2 HT 0.417 1.008 0 + 32720 WT5 933 TIP3 OH2 OT -0.834 15.9994 0 + 32721 WT5 933 TIP3 H1 HT 0.417 1.008 0 + 32722 WT5 933 TIP3 H2 HT 0.417 1.008 0 + 32723 WT5 934 TIP3 OH2 OT -0.834 15.9994 0 + 32724 WT5 934 TIP3 H1 HT 0.417 1.008 0 + 32725 WT5 934 TIP3 H2 HT 0.417 1.008 0 + 32726 WT5 935 TIP3 OH2 OT -0.834 15.9994 0 + 32727 WT5 935 TIP3 H1 HT 0.417 1.008 0 + 32728 WT5 935 TIP3 H2 HT 0.417 1.008 0 + 32729 WT5 936 TIP3 OH2 OT -0.834 15.9994 0 + 32730 WT5 936 TIP3 H1 HT 0.417 1.008 0 + 32731 WT5 936 TIP3 H2 HT 0.417 1.008 0 + 32732 WT5 940 TIP3 OH2 OT -0.834 15.9994 0 + 32733 WT5 940 TIP3 H1 HT 0.417 1.008 0 + 32734 WT5 940 TIP3 H2 HT 0.417 1.008 0 + 32735 WT5 944 TIP3 OH2 OT -0.834 15.9994 0 + 32736 WT5 944 TIP3 H1 HT 0.417 1.008 0 + 32737 WT5 944 TIP3 H2 HT 0.417 1.008 0 + 32738 WT5 949 TIP3 OH2 OT -0.834 15.9994 0 + 32739 WT5 949 TIP3 H1 HT 0.417 1.008 0 + 32740 WT5 949 TIP3 H2 HT 0.417 1.008 0 + 32741 WT5 954 TIP3 OH2 OT -0.834 15.9994 0 + 32742 WT5 954 TIP3 H1 HT 0.417 1.008 0 + 32743 WT5 954 TIP3 H2 HT 0.417 1.008 0 + 32744 WT5 958 TIP3 OH2 OT -0.834 15.9994 0 + 32745 WT5 958 TIP3 H1 HT 0.417 1.008 0 + 32746 WT5 958 TIP3 H2 HT 0.417 1.008 0 + 32747 WT5 959 TIP3 OH2 OT -0.834 15.9994 0 + 32748 WT5 959 TIP3 H1 HT 0.417 1.008 0 + 32749 WT5 959 TIP3 H2 HT 0.417 1.008 0 + 32750 WT5 960 TIP3 OH2 OT -0.834 15.9994 0 + 32751 WT5 960 TIP3 H1 HT 0.417 1.008 0 + 32752 WT5 960 TIP3 H2 HT 0.417 1.008 0 + 32753 WT5 969 TIP3 OH2 OT -0.834 15.9994 0 + 32754 WT5 969 TIP3 H1 HT 0.417 1.008 0 + 32755 WT5 969 TIP3 H2 HT 0.417 1.008 0 + 32756 WT5 978 TIP3 OH2 OT -0.834 15.9994 0 + 32757 WT5 978 TIP3 H1 HT 0.417 1.008 0 + 32758 WT5 978 TIP3 H2 HT 0.417 1.008 0 + 32759 WT5 981 TIP3 OH2 OT -0.834 15.9994 0 + 32760 WT5 981 TIP3 H1 HT 0.417 1.008 0 + 32761 WT5 981 TIP3 H2 HT 0.417 1.008 0 + 32762 WT5 982 TIP3 OH2 OT -0.834 15.9994 0 + 32763 WT5 982 TIP3 H1 HT 0.417 1.008 0 + 32764 WT5 982 TIP3 H2 HT 0.417 1.008 0 + 32765 WT5 983 TIP3 OH2 OT -0.834 15.9994 0 + 32766 WT5 983 TIP3 H1 HT 0.417 1.008 0 + 32767 WT5 983 TIP3 H2 HT 0.417 1.008 0 + 32768 WT5 986 TIP3 OH2 OT -0.834 15.9994 0 + 32769 WT5 986 TIP3 H1 HT 0.417 1.008 0 + 32770 WT5 986 TIP3 H2 HT 0.417 1.008 0 + 32771 WT5 996 TIP3 OH2 OT -0.834 15.9994 0 + 32772 WT5 996 TIP3 H1 HT 0.417 1.008 0 + 32773 WT5 996 TIP3 H2 HT 0.417 1.008 0 + 32774 WT5 999 TIP3 OH2 OT -0.834 15.9994 0 + 32775 WT5 999 TIP3 H1 HT 0.417 1.008 0 + 32776 WT5 999 TIP3 H2 HT 0.417 1.008 0 + 32777 WT5 1011 TIP3 OH2 OT -0.834 15.9994 0 + 32778 WT5 1011 TIP3 H1 HT 0.417 1.008 0 + 32779 WT5 1011 TIP3 H2 HT 0.417 1.008 0 + 32780 WT5 1013 TIP3 OH2 OT -0.834 15.9994 0 + 32781 WT5 1013 TIP3 H1 HT 0.417 1.008 0 + 32782 WT5 1013 TIP3 H2 HT 0.417 1.008 0 + 32783 WT5 1018 TIP3 OH2 OT -0.834 15.9994 0 + 32784 WT5 1018 TIP3 H1 HT 0.417 1.008 0 + 32785 WT5 1018 TIP3 H2 HT 0.417 1.008 0 + 32786 WT5 1019 TIP3 OH2 OT -0.834 15.9994 0 + 32787 WT5 1019 TIP3 H1 HT 0.417 1.008 0 + 32788 WT5 1019 TIP3 H2 HT 0.417 1.008 0 + 32789 WT5 1024 TIP3 OH2 OT -0.834 15.9994 0 + 32790 WT5 1024 TIP3 H1 HT 0.417 1.008 0 + 32791 WT5 1024 TIP3 H2 HT 0.417 1.008 0 + 32792 WT5 1025 TIP3 OH2 OT -0.834 15.9994 0 + 32793 WT5 1025 TIP3 H1 HT 0.417 1.008 0 + 32794 WT5 1025 TIP3 H2 HT 0.417 1.008 0 + 32795 WT5 1043 TIP3 OH2 OT -0.834 15.9994 0 + 32796 WT5 1043 TIP3 H1 HT 0.417 1.008 0 + 32797 WT5 1043 TIP3 H2 HT 0.417 1.008 0 + 32798 WT5 1045 TIP3 OH2 OT -0.834 15.9994 0 + 32799 WT5 1045 TIP3 H1 HT 0.417 1.008 0 + 32800 WT5 1045 TIP3 H2 HT 0.417 1.008 0 + 32801 WT5 1047 TIP3 OH2 OT -0.834 15.9994 0 + 32802 WT5 1047 TIP3 H1 HT 0.417 1.008 0 + 32803 WT5 1047 TIP3 H2 HT 0.417 1.008 0 + 32804 WT5 1048 TIP3 OH2 OT -0.834 15.9994 0 + 32805 WT5 1048 TIP3 H1 HT 0.417 1.008 0 + 32806 WT5 1048 TIP3 H2 HT 0.417 1.008 0 + 32807 WT5 1052 TIP3 OH2 OT -0.834 15.9994 0 + 32808 WT5 1052 TIP3 H1 HT 0.417 1.008 0 + 32809 WT5 1052 TIP3 H2 HT 0.417 1.008 0 + 32810 WT5 1061 TIP3 OH2 OT -0.834 15.9994 0 + 32811 WT5 1061 TIP3 H1 HT 0.417 1.008 0 + 32812 WT5 1061 TIP3 H2 HT 0.417 1.008 0 + 32813 WT5 1066 TIP3 OH2 OT -0.834 15.9994 0 + 32814 WT5 1066 TIP3 H1 HT 0.417 1.008 0 + 32815 WT5 1066 TIP3 H2 HT 0.417 1.008 0 + 32816 WT5 1071 TIP3 OH2 OT -0.834 15.9994 0 + 32817 WT5 1071 TIP3 H1 HT 0.417 1.008 0 + 32818 WT5 1071 TIP3 H2 HT 0.417 1.008 0 + 32819 WT5 1076 TIP3 OH2 OT -0.834 15.9994 0 + 32820 WT5 1076 TIP3 H1 HT 0.417 1.008 0 + 32821 WT5 1076 TIP3 H2 HT 0.417 1.008 0 + 32822 WT5 1077 TIP3 OH2 OT -0.834 15.9994 0 + 32823 WT5 1077 TIP3 H1 HT 0.417 1.008 0 + 32824 WT5 1077 TIP3 H2 HT 0.417 1.008 0 + 32825 WT5 1080 TIP3 OH2 OT -0.834 15.9994 0 + 32826 WT5 1080 TIP3 H1 HT 0.417 1.008 0 + 32827 WT5 1080 TIP3 H2 HT 0.417 1.008 0 + 32828 WT5 1098 TIP3 OH2 OT -0.834 15.9994 0 + 32829 WT5 1098 TIP3 H1 HT 0.417 1.008 0 + 32830 WT5 1098 TIP3 H2 HT 0.417 1.008 0 + 32831 WT5 1104 TIP3 OH2 OT -0.834 15.9994 0 + 32832 WT5 1104 TIP3 H1 HT 0.417 1.008 0 + 32833 WT5 1104 TIP3 H2 HT 0.417 1.008 0 + 32834 WT5 1111 TIP3 OH2 OT -0.834 15.9994 0 + 32835 WT5 1111 TIP3 H1 HT 0.417 1.008 0 + 32836 WT5 1111 TIP3 H2 HT 0.417 1.008 0 + 32837 WT5 1122 TIP3 OH2 OT -0.834 15.9994 0 + 32838 WT5 1122 TIP3 H1 HT 0.417 1.008 0 + 32839 WT5 1122 TIP3 H2 HT 0.417 1.008 0 + 32840 WT5 1125 TIP3 OH2 OT -0.834 15.9994 0 + 32841 WT5 1125 TIP3 H1 HT 0.417 1.008 0 + 32842 WT5 1125 TIP3 H2 HT 0.417 1.008 0 + 32843 WT5 1138 TIP3 OH2 OT -0.834 15.9994 0 + 32844 WT5 1138 TIP3 H1 HT 0.417 1.008 0 + 32845 WT5 1138 TIP3 H2 HT 0.417 1.008 0 + 32846 WT5 1153 TIP3 OH2 OT -0.834 15.9994 0 + 32847 WT5 1153 TIP3 H1 HT 0.417 1.008 0 + 32848 WT5 1153 TIP3 H2 HT 0.417 1.008 0 + 32849 WT5 1154 TIP3 OH2 OT -0.834 15.9994 0 + 32850 WT5 1154 TIP3 H1 HT 0.417 1.008 0 + 32851 WT5 1154 TIP3 H2 HT 0.417 1.008 0 + 32852 WT5 1163 TIP3 OH2 OT -0.834 15.9994 0 + 32853 WT5 1163 TIP3 H1 HT 0.417 1.008 0 + 32854 WT5 1163 TIP3 H2 HT 0.417 1.008 0 + 32855 WT5 1167 TIP3 OH2 OT -0.834 15.9994 0 + 32856 WT5 1167 TIP3 H1 HT 0.417 1.008 0 + 32857 WT5 1167 TIP3 H2 HT 0.417 1.008 0 + 32858 WT5 1168 TIP3 OH2 OT -0.834 15.9994 0 + 32859 WT5 1168 TIP3 H1 HT 0.417 1.008 0 + 32860 WT5 1168 TIP3 H2 HT 0.417 1.008 0 + 32861 WT5 1170 TIP3 OH2 OT -0.834 15.9994 0 + 32862 WT5 1170 TIP3 H1 HT 0.417 1.008 0 + 32863 WT5 1170 TIP3 H2 HT 0.417 1.008 0 + 32864 WT5 1173 TIP3 OH2 OT -0.834 15.9994 0 + 32865 WT5 1173 TIP3 H1 HT 0.417 1.008 0 + 32866 WT5 1173 TIP3 H2 HT 0.417 1.008 0 + 32867 WT5 1182 TIP3 OH2 OT -0.834 15.9994 0 + 32868 WT5 1182 TIP3 H1 HT 0.417 1.008 0 + 32869 WT5 1182 TIP3 H2 HT 0.417 1.008 0 + 32870 WT5 1186 TIP3 OH2 OT -0.834 15.9994 0 + 32871 WT5 1186 TIP3 H1 HT 0.417 1.008 0 + 32872 WT5 1186 TIP3 H2 HT 0.417 1.008 0 + 32873 WT5 1192 TIP3 OH2 OT -0.834 15.9994 0 + 32874 WT5 1192 TIP3 H1 HT 0.417 1.008 0 + 32875 WT5 1192 TIP3 H2 HT 0.417 1.008 0 + 32876 WT5 1194 TIP3 OH2 OT -0.834 15.9994 0 + 32877 WT5 1194 TIP3 H1 HT 0.417 1.008 0 + 32878 WT5 1194 TIP3 H2 HT 0.417 1.008 0 + 32879 WT5 1195 TIP3 OH2 OT -0.834 15.9994 0 + 32880 WT5 1195 TIP3 H1 HT 0.417 1.008 0 + 32881 WT5 1195 TIP3 H2 HT 0.417 1.008 0 + 32882 WT5 1201 TIP3 OH2 OT -0.834 15.9994 0 + 32883 WT5 1201 TIP3 H1 HT 0.417 1.008 0 + 32884 WT5 1201 TIP3 H2 HT 0.417 1.008 0 + 32885 WT5 1204 TIP3 OH2 OT -0.834 15.9994 0 + 32886 WT5 1204 TIP3 H1 HT 0.417 1.008 0 + 32887 WT5 1204 TIP3 H2 HT 0.417 1.008 0 + 32888 WT5 1206 TIP3 OH2 OT -0.834 15.9994 0 + 32889 WT5 1206 TIP3 H1 HT 0.417 1.008 0 + 32890 WT5 1206 TIP3 H2 HT 0.417 1.008 0 + 32891 WT5 1207 TIP3 OH2 OT -0.834 15.9994 0 + 32892 WT5 1207 TIP3 H1 HT 0.417 1.008 0 + 32893 WT5 1207 TIP3 H2 HT 0.417 1.008 0 + 32894 WT5 1209 TIP3 OH2 OT -0.834 15.9994 0 + 32895 WT5 1209 TIP3 H1 HT 0.417 1.008 0 + 32896 WT5 1209 TIP3 H2 HT 0.417 1.008 0 + 32897 WT5 1213 TIP3 OH2 OT -0.834 15.9994 0 + 32898 WT5 1213 TIP3 H1 HT 0.417 1.008 0 + 32899 WT5 1213 TIP3 H2 HT 0.417 1.008 0 + 32900 WT5 1216 TIP3 OH2 OT -0.834 15.9994 0 + 32901 WT5 1216 TIP3 H1 HT 0.417 1.008 0 + 32902 WT5 1216 TIP3 H2 HT 0.417 1.008 0 + 32903 WT5 1217 TIP3 OH2 OT -0.834 15.9994 0 + 32904 WT5 1217 TIP3 H1 HT 0.417 1.008 0 + 32905 WT5 1217 TIP3 H2 HT 0.417 1.008 0 + 32906 WT5 1235 TIP3 OH2 OT -0.834 15.9994 0 + 32907 WT5 1235 TIP3 H1 HT 0.417 1.008 0 + 32908 WT5 1235 TIP3 H2 HT 0.417 1.008 0 + 32909 WT5 1240 TIP3 OH2 OT -0.834 15.9994 0 + 32910 WT5 1240 TIP3 H1 HT 0.417 1.008 0 + 32911 WT5 1240 TIP3 H2 HT 0.417 1.008 0 + 32912 WT5 1248 TIP3 OH2 OT -0.834 15.9994 0 + 32913 WT5 1248 TIP3 H1 HT 0.417 1.008 0 + 32914 WT5 1248 TIP3 H2 HT 0.417 1.008 0 + 32915 WT5 1249 TIP3 OH2 OT -0.834 15.9994 0 + 32916 WT5 1249 TIP3 H1 HT 0.417 1.008 0 + 32917 WT5 1249 TIP3 H2 HT 0.417 1.008 0 + 32918 WT5 1252 TIP3 OH2 OT -0.834 15.9994 0 + 32919 WT5 1252 TIP3 H1 HT 0.417 1.008 0 + 32920 WT5 1252 TIP3 H2 HT 0.417 1.008 0 + 32921 WT5 1257 TIP3 OH2 OT -0.834 15.9994 0 + 32922 WT5 1257 TIP3 H1 HT 0.417 1.008 0 + 32923 WT5 1257 TIP3 H2 HT 0.417 1.008 0 + 32924 WT5 1258 TIP3 OH2 OT -0.834 15.9994 0 + 32925 WT5 1258 TIP3 H1 HT 0.417 1.008 0 + 32926 WT5 1258 TIP3 H2 HT 0.417 1.008 0 + 32927 WT5 1269 TIP3 OH2 OT -0.834 15.9994 0 + 32928 WT5 1269 TIP3 H1 HT 0.417 1.008 0 + 32929 WT5 1269 TIP3 H2 HT 0.417 1.008 0 + 32930 WT5 1273 TIP3 OH2 OT -0.834 15.9994 0 + 32931 WT5 1273 TIP3 H1 HT 0.417 1.008 0 + 32932 WT5 1273 TIP3 H2 HT 0.417 1.008 0 + 32933 WT5 1275 TIP3 OH2 OT -0.834 15.9994 0 + 32934 WT5 1275 TIP3 H1 HT 0.417 1.008 0 + 32935 WT5 1275 TIP3 H2 HT 0.417 1.008 0 + 32936 WT5 1277 TIP3 OH2 OT -0.834 15.9994 0 + 32937 WT5 1277 TIP3 H1 HT 0.417 1.008 0 + 32938 WT5 1277 TIP3 H2 HT 0.417 1.008 0 + 32939 WT5 1278 TIP3 OH2 OT -0.834 15.9994 0 + 32940 WT5 1278 TIP3 H1 HT 0.417 1.008 0 + 32941 WT5 1278 TIP3 H2 HT 0.417 1.008 0 + 32942 WT5 1281 TIP3 OH2 OT -0.834 15.9994 0 + 32943 WT5 1281 TIP3 H1 HT 0.417 1.008 0 + 32944 WT5 1281 TIP3 H2 HT 0.417 1.008 0 + 32945 WT5 1285 TIP3 OH2 OT -0.834 15.9994 0 + 32946 WT5 1285 TIP3 H1 HT 0.417 1.008 0 + 32947 WT5 1285 TIP3 H2 HT 0.417 1.008 0 + 32948 WT5 1287 TIP3 OH2 OT -0.834 15.9994 0 + 32949 WT5 1287 TIP3 H1 HT 0.417 1.008 0 + 32950 WT5 1287 TIP3 H2 HT 0.417 1.008 0 + 32951 WT5 1295 TIP3 OH2 OT -0.834 15.9994 0 + 32952 WT5 1295 TIP3 H1 HT 0.417 1.008 0 + 32953 WT5 1295 TIP3 H2 HT 0.417 1.008 0 + 32954 WT5 1298 TIP3 OH2 OT -0.834 15.9994 0 + 32955 WT5 1298 TIP3 H1 HT 0.417 1.008 0 + 32956 WT5 1298 TIP3 H2 HT 0.417 1.008 0 + 32957 WT5 1301 TIP3 OH2 OT -0.834 15.9994 0 + 32958 WT5 1301 TIP3 H1 HT 0.417 1.008 0 + 32959 WT5 1301 TIP3 H2 HT 0.417 1.008 0 + 32960 WT5 1303 TIP3 OH2 OT -0.834 15.9994 0 + 32961 WT5 1303 TIP3 H1 HT 0.417 1.008 0 + 32962 WT5 1303 TIP3 H2 HT 0.417 1.008 0 + 32963 WT5 1312 TIP3 OH2 OT -0.834 15.9994 0 + 32964 WT5 1312 TIP3 H1 HT 0.417 1.008 0 + 32965 WT5 1312 TIP3 H2 HT 0.417 1.008 0 + 32966 WT5 1315 TIP3 OH2 OT -0.834 15.9994 0 + 32967 WT5 1315 TIP3 H1 HT 0.417 1.008 0 + 32968 WT5 1315 TIP3 H2 HT 0.417 1.008 0 + 32969 WT5 1318 TIP3 OH2 OT -0.834 15.9994 0 + 32970 WT5 1318 TIP3 H1 HT 0.417 1.008 0 + 32971 WT5 1318 TIP3 H2 HT 0.417 1.008 0 + 32972 WT5 1328 TIP3 OH2 OT -0.834 15.9994 0 + 32973 WT5 1328 TIP3 H1 HT 0.417 1.008 0 + 32974 WT5 1328 TIP3 H2 HT 0.417 1.008 0 + 32975 WT5 1336 TIP3 OH2 OT -0.834 15.9994 0 + 32976 WT5 1336 TIP3 H1 HT 0.417 1.008 0 + 32977 WT5 1336 TIP3 H2 HT 0.417 1.008 0 + 32978 WT5 1345 TIP3 OH2 OT -0.834 15.9994 0 + 32979 WT5 1345 TIP3 H1 HT 0.417 1.008 0 + 32980 WT5 1345 TIP3 H2 HT 0.417 1.008 0 + 32981 WT5 1354 TIP3 OH2 OT -0.834 15.9994 0 + 32982 WT5 1354 TIP3 H1 HT 0.417 1.008 0 + 32983 WT5 1354 TIP3 H2 HT 0.417 1.008 0 + 32984 WT5 1356 TIP3 OH2 OT -0.834 15.9994 0 + 32985 WT5 1356 TIP3 H1 HT 0.417 1.008 0 + 32986 WT5 1356 TIP3 H2 HT 0.417 1.008 0 + 32987 WT5 1358 TIP3 OH2 OT -0.834 15.9994 0 + 32988 WT5 1358 TIP3 H1 HT 0.417 1.008 0 + 32989 WT5 1358 TIP3 H2 HT 0.417 1.008 0 + 32990 WT5 1366 TIP3 OH2 OT -0.834 15.9994 0 + 32991 WT5 1366 TIP3 H1 HT 0.417 1.008 0 + 32992 WT5 1366 TIP3 H2 HT 0.417 1.008 0 + 32993 WT5 1370 TIP3 OH2 OT -0.834 15.9994 0 + 32994 WT5 1370 TIP3 H1 HT 0.417 1.008 0 + 32995 WT5 1370 TIP3 H2 HT 0.417 1.008 0 + 32996 WT5 1372 TIP3 OH2 OT -0.834 15.9994 0 + 32997 WT5 1372 TIP3 H1 HT 0.417 1.008 0 + 32998 WT5 1372 TIP3 H2 HT 0.417 1.008 0 + 32999 WT5 1373 TIP3 OH2 OT -0.834 15.9994 0 + 33000 WT5 1373 TIP3 H1 HT 0.417 1.008 0 + 33001 WT5 1373 TIP3 H2 HT 0.417 1.008 0 + 33002 WT5 1374 TIP3 OH2 OT -0.834 15.9994 0 + 33003 WT5 1374 TIP3 H1 HT 0.417 1.008 0 + 33004 WT5 1374 TIP3 H2 HT 0.417 1.008 0 + 33005 WT5 1381 TIP3 OH2 OT -0.834 15.9994 0 + 33006 WT5 1381 TIP3 H1 HT 0.417 1.008 0 + 33007 WT5 1381 TIP3 H2 HT 0.417 1.008 0 + 33008 WT5 1382 TIP3 OH2 OT -0.834 15.9994 0 + 33009 WT5 1382 TIP3 H1 HT 0.417 1.008 0 + 33010 WT5 1382 TIP3 H2 HT 0.417 1.008 0 + 33011 WT5 1383 TIP3 OH2 OT -0.834 15.9994 0 + 33012 WT5 1383 TIP3 H1 HT 0.417 1.008 0 + 33013 WT5 1383 TIP3 H2 HT 0.417 1.008 0 + 33014 WT5 1387 TIP3 OH2 OT -0.834 15.9994 0 + 33015 WT5 1387 TIP3 H1 HT 0.417 1.008 0 + 33016 WT5 1387 TIP3 H2 HT 0.417 1.008 0 + 33017 WT5 1395 TIP3 OH2 OT -0.834 15.9994 0 + 33018 WT5 1395 TIP3 H1 HT 0.417 1.008 0 + 33019 WT5 1395 TIP3 H2 HT 0.417 1.008 0 + 33020 WT5 1399 TIP3 OH2 OT -0.834 15.9994 0 + 33021 WT5 1399 TIP3 H1 HT 0.417 1.008 0 + 33022 WT5 1399 TIP3 H2 HT 0.417 1.008 0 + 33023 WT5 1401 TIP3 OH2 OT -0.834 15.9994 0 + 33024 WT5 1401 TIP3 H1 HT 0.417 1.008 0 + 33025 WT5 1401 TIP3 H2 HT 0.417 1.008 0 + 33026 WT5 1408 TIP3 OH2 OT -0.834 15.9994 0 + 33027 WT5 1408 TIP3 H1 HT 0.417 1.008 0 + 33028 WT5 1408 TIP3 H2 HT 0.417 1.008 0 + 33029 WT5 1409 TIP3 OH2 OT -0.834 15.9994 0 + 33030 WT5 1409 TIP3 H1 HT 0.417 1.008 0 + 33031 WT5 1409 TIP3 H2 HT 0.417 1.008 0 + 33032 WT5 1414 TIP3 OH2 OT -0.834 15.9994 0 + 33033 WT5 1414 TIP3 H1 HT 0.417 1.008 0 + 33034 WT5 1414 TIP3 H2 HT 0.417 1.008 0 + 33035 WT5 1429 TIP3 OH2 OT -0.834 15.9994 0 + 33036 WT5 1429 TIP3 H1 HT 0.417 1.008 0 + 33037 WT5 1429 TIP3 H2 HT 0.417 1.008 0 + 33038 WT5 1433 TIP3 OH2 OT -0.834 15.9994 0 + 33039 WT5 1433 TIP3 H1 HT 0.417 1.008 0 + 33040 WT5 1433 TIP3 H2 HT 0.417 1.008 0 + 33041 WT5 1436 TIP3 OH2 OT -0.834 15.9994 0 + 33042 WT5 1436 TIP3 H1 HT 0.417 1.008 0 + 33043 WT5 1436 TIP3 H2 HT 0.417 1.008 0 + 33044 WT5 1440 TIP3 OH2 OT -0.834 15.9994 0 + 33045 WT5 1440 TIP3 H1 HT 0.417 1.008 0 + 33046 WT5 1440 TIP3 H2 HT 0.417 1.008 0 + 33047 WT5 1445 TIP3 OH2 OT -0.834 15.9994 0 + 33048 WT5 1445 TIP3 H1 HT 0.417 1.008 0 + 33049 WT5 1445 TIP3 H2 HT 0.417 1.008 0 + 33050 WT5 1447 TIP3 OH2 OT -0.834 15.9994 0 + 33051 WT5 1447 TIP3 H1 HT 0.417 1.008 0 + 33052 WT5 1447 TIP3 H2 HT 0.417 1.008 0 + 33053 WT5 1451 TIP3 OH2 OT -0.834 15.9994 0 + 33054 WT5 1451 TIP3 H1 HT 0.417 1.008 0 + 33055 WT5 1451 TIP3 H2 HT 0.417 1.008 0 + 33056 WT5 1459 TIP3 OH2 OT -0.834 15.9994 0 + 33057 WT5 1459 TIP3 H1 HT 0.417 1.008 0 + 33058 WT5 1459 TIP3 H2 HT 0.417 1.008 0 + 33059 WT5 1462 TIP3 OH2 OT -0.834 15.9994 0 + 33060 WT5 1462 TIP3 H1 HT 0.417 1.008 0 + 33061 WT5 1462 TIP3 H2 HT 0.417 1.008 0 + 33062 WT5 1466 TIP3 OH2 OT -0.834 15.9994 0 + 33063 WT5 1466 TIP3 H1 HT 0.417 1.008 0 + 33064 WT5 1466 TIP3 H2 HT 0.417 1.008 0 + 33065 WT5 1473 TIP3 OH2 OT -0.834 15.9994 0 + 33066 WT5 1473 TIP3 H1 HT 0.417 1.008 0 + 33067 WT5 1473 TIP3 H2 HT 0.417 1.008 0 + 33068 WT5 1476 TIP3 OH2 OT -0.834 15.9994 0 + 33069 WT5 1476 TIP3 H1 HT 0.417 1.008 0 + 33070 WT5 1476 TIP3 H2 HT 0.417 1.008 0 + 33071 WT5 1477 TIP3 OH2 OT -0.834 15.9994 0 + 33072 WT5 1477 TIP3 H1 HT 0.417 1.008 0 + 33073 WT5 1477 TIP3 H2 HT 0.417 1.008 0 + 33074 WT5 1480 TIP3 OH2 OT -0.834 15.9994 0 + 33075 WT5 1480 TIP3 H1 HT 0.417 1.008 0 + 33076 WT5 1480 TIP3 H2 HT 0.417 1.008 0 + 33077 WT5 1483 TIP3 OH2 OT -0.834 15.9994 0 + 33078 WT5 1483 TIP3 H1 HT 0.417 1.008 0 + 33079 WT5 1483 TIP3 H2 HT 0.417 1.008 0 + 33080 WT5 1486 TIP3 OH2 OT -0.834 15.9994 0 + 33081 WT5 1486 TIP3 H1 HT 0.417 1.008 0 + 33082 WT5 1486 TIP3 H2 HT 0.417 1.008 0 + 33083 WT5 1492 TIP3 OH2 OT -0.834 15.9994 0 + 33084 WT5 1492 TIP3 H1 HT 0.417 1.008 0 + 33085 WT5 1492 TIP3 H2 HT 0.417 1.008 0 + 33086 WT5 1493 TIP3 OH2 OT -0.834 15.9994 0 + 33087 WT5 1493 TIP3 H1 HT 0.417 1.008 0 + 33088 WT5 1493 TIP3 H2 HT 0.417 1.008 0 + 33089 WT5 1501 TIP3 OH2 OT -0.834 15.9994 0 + 33090 WT5 1501 TIP3 H1 HT 0.417 1.008 0 + 33091 WT5 1501 TIP3 H2 HT 0.417 1.008 0 + 33092 WT5 1508 TIP3 OH2 OT -0.834 15.9994 0 + 33093 WT5 1508 TIP3 H1 HT 0.417 1.008 0 + 33094 WT5 1508 TIP3 H2 HT 0.417 1.008 0 + 33095 WT5 1509 TIP3 OH2 OT -0.834 15.9994 0 + 33096 WT5 1509 TIP3 H1 HT 0.417 1.008 0 + 33097 WT5 1509 TIP3 H2 HT 0.417 1.008 0 + 33098 WT5 1514 TIP3 OH2 OT -0.834 15.9994 0 + 33099 WT5 1514 TIP3 H1 HT 0.417 1.008 0 + 33100 WT5 1514 TIP3 H2 HT 0.417 1.008 0 + 33101 WT5 1518 TIP3 OH2 OT -0.834 15.9994 0 + 33102 WT5 1518 TIP3 H1 HT 0.417 1.008 0 + 33103 WT5 1518 TIP3 H2 HT 0.417 1.008 0 + 33104 WT5 1522 TIP3 OH2 OT -0.834 15.9994 0 + 33105 WT5 1522 TIP3 H1 HT 0.417 1.008 0 + 33106 WT5 1522 TIP3 H2 HT 0.417 1.008 0 + 33107 WT5 1524 TIP3 OH2 OT -0.834 15.9994 0 + 33108 WT5 1524 TIP3 H1 HT 0.417 1.008 0 + 33109 WT5 1524 TIP3 H2 HT 0.417 1.008 0 + 33110 WT5 1527 TIP3 OH2 OT -0.834 15.9994 0 + 33111 WT5 1527 TIP3 H1 HT 0.417 1.008 0 + 33112 WT5 1527 TIP3 H2 HT 0.417 1.008 0 + 33113 WT5 1546 TIP3 OH2 OT -0.834 15.9994 0 + 33114 WT5 1546 TIP3 H1 HT 0.417 1.008 0 + 33115 WT5 1546 TIP3 H2 HT 0.417 1.008 0 + 33116 WT5 1557 TIP3 OH2 OT -0.834 15.9994 0 + 33117 WT5 1557 TIP3 H1 HT 0.417 1.008 0 + 33118 WT5 1557 TIP3 H2 HT 0.417 1.008 0 + 33119 WT5 1573 TIP3 OH2 OT -0.834 15.9994 0 + 33120 WT5 1573 TIP3 H1 HT 0.417 1.008 0 + 33121 WT5 1573 TIP3 H2 HT 0.417 1.008 0 + 33122 WT5 1574 TIP3 OH2 OT -0.834 15.9994 0 + 33123 WT5 1574 TIP3 H1 HT 0.417 1.008 0 + 33124 WT5 1574 TIP3 H2 HT 0.417 1.008 0 + 33125 WT5 1589 TIP3 OH2 OT -0.834 15.9994 0 + 33126 WT5 1589 TIP3 H1 HT 0.417 1.008 0 + 33127 WT5 1589 TIP3 H2 HT 0.417 1.008 0 + 33128 WT5 1592 TIP3 OH2 OT -0.834 15.9994 0 + 33129 WT5 1592 TIP3 H1 HT 0.417 1.008 0 + 33130 WT5 1592 TIP3 H2 HT 0.417 1.008 0 + 33131 WT5 1599 TIP3 OH2 OT -0.834 15.9994 0 + 33132 WT5 1599 TIP3 H1 HT 0.417 1.008 0 + 33133 WT5 1599 TIP3 H2 HT 0.417 1.008 0 + 33134 WT5 1600 TIP3 OH2 OT -0.834 15.9994 0 + 33135 WT5 1600 TIP3 H1 HT 0.417 1.008 0 + 33136 WT5 1600 TIP3 H2 HT 0.417 1.008 0 + 33137 WT5 1612 TIP3 OH2 OT -0.834 15.9994 0 + 33138 WT5 1612 TIP3 H1 HT 0.417 1.008 0 + 33139 WT5 1612 TIP3 H2 HT 0.417 1.008 0 + 33140 WT5 1613 TIP3 OH2 OT -0.834 15.9994 0 + 33141 WT5 1613 TIP3 H1 HT 0.417 1.008 0 + 33142 WT5 1613 TIP3 H2 HT 0.417 1.008 0 + 33143 WT5 1615 TIP3 OH2 OT -0.834 15.9994 0 + 33144 WT5 1615 TIP3 H1 HT 0.417 1.008 0 + 33145 WT5 1615 TIP3 H2 HT 0.417 1.008 0 + 33146 WT5 1618 TIP3 OH2 OT -0.834 15.9994 0 + 33147 WT5 1618 TIP3 H1 HT 0.417 1.008 0 + 33148 WT5 1618 TIP3 H2 HT 0.417 1.008 0 + 33149 WT5 1624 TIP3 OH2 OT -0.834 15.9994 0 + 33150 WT5 1624 TIP3 H1 HT 0.417 1.008 0 + 33151 WT5 1624 TIP3 H2 HT 0.417 1.008 0 + 33152 WT5 1625 TIP3 OH2 OT -0.834 15.9994 0 + 33153 WT5 1625 TIP3 H1 HT 0.417 1.008 0 + 33154 WT5 1625 TIP3 H2 HT 0.417 1.008 0 + 33155 WT5 1627 TIP3 OH2 OT -0.834 15.9994 0 + 33156 WT5 1627 TIP3 H1 HT 0.417 1.008 0 + 33157 WT5 1627 TIP3 H2 HT 0.417 1.008 0 + 33158 WT5 1629 TIP3 OH2 OT -0.834 15.9994 0 + 33159 WT5 1629 TIP3 H1 HT 0.417 1.008 0 + 33160 WT5 1629 TIP3 H2 HT 0.417 1.008 0 + 33161 WT5 1631 TIP3 OH2 OT -0.834 15.9994 0 + 33162 WT5 1631 TIP3 H1 HT 0.417 1.008 0 + 33163 WT5 1631 TIP3 H2 HT 0.417 1.008 0 + 33164 WT5 1636 TIP3 OH2 OT -0.834 15.9994 0 + 33165 WT5 1636 TIP3 H1 HT 0.417 1.008 0 + 33166 WT5 1636 TIP3 H2 HT 0.417 1.008 0 + 33167 WT5 1642 TIP3 OH2 OT -0.834 15.9994 0 + 33168 WT5 1642 TIP3 H1 HT 0.417 1.008 0 + 33169 WT5 1642 TIP3 H2 HT 0.417 1.008 0 + 33170 WT5 1643 TIP3 OH2 OT -0.834 15.9994 0 + 33171 WT5 1643 TIP3 H1 HT 0.417 1.008 0 + 33172 WT5 1643 TIP3 H2 HT 0.417 1.008 0 + 33173 WT5 1647 TIP3 OH2 OT -0.834 15.9994 0 + 33174 WT5 1647 TIP3 H1 HT 0.417 1.008 0 + 33175 WT5 1647 TIP3 H2 HT 0.417 1.008 0 + 33176 WT5 1648 TIP3 OH2 OT -0.834 15.9994 0 + 33177 WT5 1648 TIP3 H1 HT 0.417 1.008 0 + 33178 WT5 1648 TIP3 H2 HT 0.417 1.008 0 + 33179 WT5 1651 TIP3 OH2 OT -0.834 15.9994 0 + 33180 WT5 1651 TIP3 H1 HT 0.417 1.008 0 + 33181 WT5 1651 TIP3 H2 HT 0.417 1.008 0 + 33182 WT5 1656 TIP3 OH2 OT -0.834 15.9994 0 + 33183 WT5 1656 TIP3 H1 HT 0.417 1.008 0 + 33184 WT5 1656 TIP3 H2 HT 0.417 1.008 0 + 33185 WT5 1664 TIP3 OH2 OT -0.834 15.9994 0 + 33186 WT5 1664 TIP3 H1 HT 0.417 1.008 0 + 33187 WT5 1664 TIP3 H2 HT 0.417 1.008 0 + 33188 WT5 1678 TIP3 OH2 OT -0.834 15.9994 0 + 33189 WT5 1678 TIP3 H1 HT 0.417 1.008 0 + 33190 WT5 1678 TIP3 H2 HT 0.417 1.008 0 + 33191 WT5 1691 TIP3 OH2 OT -0.834 15.9994 0 + 33192 WT5 1691 TIP3 H1 HT 0.417 1.008 0 + 33193 WT5 1691 TIP3 H2 HT 0.417 1.008 0 + 33194 WT5 1697 TIP3 OH2 OT -0.834 15.9994 0 + 33195 WT5 1697 TIP3 H1 HT 0.417 1.008 0 + 33196 WT5 1697 TIP3 H2 HT 0.417 1.008 0 + 33197 WT5 1698 TIP3 OH2 OT -0.834 15.9994 0 + 33198 WT5 1698 TIP3 H1 HT 0.417 1.008 0 + 33199 WT5 1698 TIP3 H2 HT 0.417 1.008 0 + 33200 WT5 1706 TIP3 OH2 OT -0.834 15.9994 0 + 33201 WT5 1706 TIP3 H1 HT 0.417 1.008 0 + 33202 WT5 1706 TIP3 H2 HT 0.417 1.008 0 + 33203 WT5 1718 TIP3 OH2 OT -0.834 15.9994 0 + 33204 WT5 1718 TIP3 H1 HT 0.417 1.008 0 + 33205 WT5 1718 TIP3 H2 HT 0.417 1.008 0 + 33206 WT5 1725 TIP3 OH2 OT -0.834 15.9994 0 + 33207 WT5 1725 TIP3 H1 HT 0.417 1.008 0 + 33208 WT5 1725 TIP3 H2 HT 0.417 1.008 0 + 33209 WT5 1728 TIP3 OH2 OT -0.834 15.9994 0 + 33210 WT5 1728 TIP3 H1 HT 0.417 1.008 0 + 33211 WT5 1728 TIP3 H2 HT 0.417 1.008 0 + 33212 WT5 1733 TIP3 OH2 OT -0.834 15.9994 0 + 33213 WT5 1733 TIP3 H1 HT 0.417 1.008 0 + 33214 WT5 1733 TIP3 H2 HT 0.417 1.008 0 + 33215 WT5 1737 TIP3 OH2 OT -0.834 15.9994 0 + 33216 WT5 1737 TIP3 H1 HT 0.417 1.008 0 + 33217 WT5 1737 TIP3 H2 HT 0.417 1.008 0 + 33218 WT5 1751 TIP3 OH2 OT -0.834 15.9994 0 + 33219 WT5 1751 TIP3 H1 HT 0.417 1.008 0 + 33220 WT5 1751 TIP3 H2 HT 0.417 1.008 0 + 33221 WT5 1754 TIP3 OH2 OT -0.834 15.9994 0 + 33222 WT5 1754 TIP3 H1 HT 0.417 1.008 0 + 33223 WT5 1754 TIP3 H2 HT 0.417 1.008 0 + 33224 WT5 1756 TIP3 OH2 OT -0.834 15.9994 0 + 33225 WT5 1756 TIP3 H1 HT 0.417 1.008 0 + 33226 WT5 1756 TIP3 H2 HT 0.417 1.008 0 + 33227 WT5 1758 TIP3 OH2 OT -0.834 15.9994 0 + 33228 WT5 1758 TIP3 H1 HT 0.417 1.008 0 + 33229 WT5 1758 TIP3 H2 HT 0.417 1.008 0 + 33230 WT5 1763 TIP3 OH2 OT -0.834 15.9994 0 + 33231 WT5 1763 TIP3 H1 HT 0.417 1.008 0 + 33232 WT5 1763 TIP3 H2 HT 0.417 1.008 0 + 33233 WT5 1764 TIP3 OH2 OT -0.834 15.9994 0 + 33234 WT5 1764 TIP3 H1 HT 0.417 1.008 0 + 33235 WT5 1764 TIP3 H2 HT 0.417 1.008 0 + 33236 WT5 1769 TIP3 OH2 OT -0.834 15.9994 0 + 33237 WT5 1769 TIP3 H1 HT 0.417 1.008 0 + 33238 WT5 1769 TIP3 H2 HT 0.417 1.008 0 + 33239 WT5 1771 TIP3 OH2 OT -0.834 15.9994 0 + 33240 WT5 1771 TIP3 H1 HT 0.417 1.008 0 + 33241 WT5 1771 TIP3 H2 HT 0.417 1.008 0 + 33242 WT5 1775 TIP3 OH2 OT -0.834 15.9994 0 + 33243 WT5 1775 TIP3 H1 HT 0.417 1.008 0 + 33244 WT5 1775 TIP3 H2 HT 0.417 1.008 0 + 33245 WT5 1777 TIP3 OH2 OT -0.834 15.9994 0 + 33246 WT5 1777 TIP3 H1 HT 0.417 1.008 0 + 33247 WT5 1777 TIP3 H2 HT 0.417 1.008 0 + 33248 WT5 1778 TIP3 OH2 OT -0.834 15.9994 0 + 33249 WT5 1778 TIP3 H1 HT 0.417 1.008 0 + 33250 WT5 1778 TIP3 H2 HT 0.417 1.008 0 + 33251 WT5 1779 TIP3 OH2 OT -0.834 15.9994 0 + 33252 WT5 1779 TIP3 H1 HT 0.417 1.008 0 + 33253 WT5 1779 TIP3 H2 HT 0.417 1.008 0 + 33254 WT5 1782 TIP3 OH2 OT -0.834 15.9994 0 + 33255 WT5 1782 TIP3 H1 HT 0.417 1.008 0 + 33256 WT5 1782 TIP3 H2 HT 0.417 1.008 0 + 33257 WT5 1783 TIP3 OH2 OT -0.834 15.9994 0 + 33258 WT5 1783 TIP3 H1 HT 0.417 1.008 0 + 33259 WT5 1783 TIP3 H2 HT 0.417 1.008 0 + 33260 WT5 1785 TIP3 OH2 OT -0.834 15.9994 0 + 33261 WT5 1785 TIP3 H1 HT 0.417 1.008 0 + 33262 WT5 1785 TIP3 H2 HT 0.417 1.008 0 + 33263 WT5 1789 TIP3 OH2 OT -0.834 15.9994 0 + 33264 WT5 1789 TIP3 H1 HT 0.417 1.008 0 + 33265 WT5 1789 TIP3 H2 HT 0.417 1.008 0 + 33266 WT5 1803 TIP3 OH2 OT -0.834 15.9994 0 + 33267 WT5 1803 TIP3 H1 HT 0.417 1.008 0 + 33268 WT5 1803 TIP3 H2 HT 0.417 1.008 0 + 33269 WT5 1812 TIP3 OH2 OT -0.834 15.9994 0 + 33270 WT5 1812 TIP3 H1 HT 0.417 1.008 0 + 33271 WT5 1812 TIP3 H2 HT 0.417 1.008 0 + 33272 WT5 1813 TIP3 OH2 OT -0.834 15.9994 0 + 33273 WT5 1813 TIP3 H1 HT 0.417 1.008 0 + 33274 WT5 1813 TIP3 H2 HT 0.417 1.008 0 + 33275 WT5 1819 TIP3 OH2 OT -0.834 15.9994 0 + 33276 WT5 1819 TIP3 H1 HT 0.417 1.008 0 + 33277 WT5 1819 TIP3 H2 HT 0.417 1.008 0 + 33278 WT5 1849 TIP3 OH2 OT -0.834 15.9994 0 + 33279 WT5 1849 TIP3 H1 HT 0.417 1.008 0 + 33280 WT5 1849 TIP3 H2 HT 0.417 1.008 0 + 33281 WT5 1853 TIP3 OH2 OT -0.834 15.9994 0 + 33282 WT5 1853 TIP3 H1 HT 0.417 1.008 0 + 33283 WT5 1853 TIP3 H2 HT 0.417 1.008 0 + 33284 WT5 1858 TIP3 OH2 OT -0.834 15.9994 0 + 33285 WT5 1858 TIP3 H1 HT 0.417 1.008 0 + 33286 WT5 1858 TIP3 H2 HT 0.417 1.008 0 + 33287 WT5 1859 TIP3 OH2 OT -0.834 15.9994 0 + 33288 WT5 1859 TIP3 H1 HT 0.417 1.008 0 + 33289 WT5 1859 TIP3 H2 HT 0.417 1.008 0 + 33290 WT5 1864 TIP3 OH2 OT -0.834 15.9994 0 + 33291 WT5 1864 TIP3 H1 HT 0.417 1.008 0 + 33292 WT5 1864 TIP3 H2 HT 0.417 1.008 0 + 33293 WT5 1879 TIP3 OH2 OT -0.834 15.9994 0 + 33294 WT5 1879 TIP3 H1 HT 0.417 1.008 0 + 33295 WT5 1879 TIP3 H2 HT 0.417 1.008 0 + 33296 WT5 1880 TIP3 OH2 OT -0.834 15.9994 0 + 33297 WT5 1880 TIP3 H1 HT 0.417 1.008 0 + 33298 WT5 1880 TIP3 H2 HT 0.417 1.008 0 + 33299 WT5 1882 TIP3 OH2 OT -0.834 15.9994 0 + 33300 WT5 1882 TIP3 H1 HT 0.417 1.008 0 + 33301 WT5 1882 TIP3 H2 HT 0.417 1.008 0 + 33302 WT5 1892 TIP3 OH2 OT -0.834 15.9994 0 + 33303 WT5 1892 TIP3 H1 HT 0.417 1.008 0 + 33304 WT5 1892 TIP3 H2 HT 0.417 1.008 0 + 33305 WT5 1897 TIP3 OH2 OT -0.834 15.9994 0 + 33306 WT5 1897 TIP3 H1 HT 0.417 1.008 0 + 33307 WT5 1897 TIP3 H2 HT 0.417 1.008 0 + 33308 WT5 1898 TIP3 OH2 OT -0.834 15.9994 0 + 33309 WT5 1898 TIP3 H1 HT 0.417 1.008 0 + 33310 WT5 1898 TIP3 H2 HT 0.417 1.008 0 + 33311 WT5 1918 TIP3 OH2 OT -0.834 15.9994 0 + 33312 WT5 1918 TIP3 H1 HT 0.417 1.008 0 + 33313 WT5 1918 TIP3 H2 HT 0.417 1.008 0 + 33314 WT5 1921 TIP3 OH2 OT -0.834 15.9994 0 + 33315 WT5 1921 TIP3 H1 HT 0.417 1.008 0 + 33316 WT5 1921 TIP3 H2 HT 0.417 1.008 0 + 33317 WT5 1925 TIP3 OH2 OT -0.834 15.9994 0 + 33318 WT5 1925 TIP3 H1 HT 0.417 1.008 0 + 33319 WT5 1925 TIP3 H2 HT 0.417 1.008 0 + 33320 WT5 1939 TIP3 OH2 OT -0.834 15.9994 0 + 33321 WT5 1939 TIP3 H1 HT 0.417 1.008 0 + 33322 WT5 1939 TIP3 H2 HT 0.417 1.008 0 + 33323 WT5 1949 TIP3 OH2 OT -0.834 15.9994 0 + 33324 WT5 1949 TIP3 H1 HT 0.417 1.008 0 + 33325 WT5 1949 TIP3 H2 HT 0.417 1.008 0 + 33326 WT5 1960 TIP3 OH2 OT -0.834 15.9994 0 + 33327 WT5 1960 TIP3 H1 HT 0.417 1.008 0 + 33328 WT5 1960 TIP3 H2 HT 0.417 1.008 0 + 33329 WT5 1965 TIP3 OH2 OT -0.834 15.9994 0 + 33330 WT5 1965 TIP3 H1 HT 0.417 1.008 0 + 33331 WT5 1965 TIP3 H2 HT 0.417 1.008 0 + 33332 WT5 1969 TIP3 OH2 OT -0.834 15.9994 0 + 33333 WT5 1969 TIP3 H1 HT 0.417 1.008 0 + 33334 WT5 1969 TIP3 H2 HT 0.417 1.008 0 + 33335 WT5 1978 TIP3 OH2 OT -0.834 15.9994 0 + 33336 WT5 1978 TIP3 H1 HT 0.417 1.008 0 + 33337 WT5 1978 TIP3 H2 HT 0.417 1.008 0 + 33338 WT5 1990 TIP3 OH2 OT -0.834 15.9994 0 + 33339 WT5 1990 TIP3 H1 HT 0.417 1.008 0 + 33340 WT5 1990 TIP3 H2 HT 0.417 1.008 0 + 33341 WT5 1994 TIP3 OH2 OT -0.834 15.9994 0 + 33342 WT5 1994 TIP3 H1 HT 0.417 1.008 0 + 33343 WT5 1994 TIP3 H2 HT 0.417 1.008 0 + 33344 WT5 2000 TIP3 OH2 OT -0.834 15.9994 0 + 33345 WT5 2000 TIP3 H1 HT 0.417 1.008 0 + 33346 WT5 2000 TIP3 H2 HT 0.417 1.008 0 + 33347 WT5 2017 TIP3 OH2 OT -0.834 15.9994 0 + 33348 WT5 2017 TIP3 H1 HT 0.417 1.008 0 + 33349 WT5 2017 TIP3 H2 HT 0.417 1.008 0 + 33350 WT5 2022 TIP3 OH2 OT -0.834 15.9994 0 + 33351 WT5 2022 TIP3 H1 HT 0.417 1.008 0 + 33352 WT5 2022 TIP3 H2 HT 0.417 1.008 0 + 33353 WT5 2025 TIP3 OH2 OT -0.834 15.9994 0 + 33354 WT5 2025 TIP3 H1 HT 0.417 1.008 0 + 33355 WT5 2025 TIP3 H2 HT 0.417 1.008 0 + 33356 WT5 2035 TIP3 OH2 OT -0.834 15.9994 0 + 33357 WT5 2035 TIP3 H1 HT 0.417 1.008 0 + 33358 WT5 2035 TIP3 H2 HT 0.417 1.008 0 + 33359 WT5 2053 TIP3 OH2 OT -0.834 15.9994 0 + 33360 WT5 2053 TIP3 H1 HT 0.417 1.008 0 + 33361 WT5 2053 TIP3 H2 HT 0.417 1.008 0 + 33362 WT5 2056 TIP3 OH2 OT -0.834 15.9994 0 + 33363 WT5 2056 TIP3 H1 HT 0.417 1.008 0 + 33364 WT5 2056 TIP3 H2 HT 0.417 1.008 0 + 33365 WT5 2058 TIP3 OH2 OT -0.834 15.9994 0 + 33366 WT5 2058 TIP3 H1 HT 0.417 1.008 0 + 33367 WT5 2058 TIP3 H2 HT 0.417 1.008 0 + 33368 WT5 2063 TIP3 OH2 OT -0.834 15.9994 0 + 33369 WT5 2063 TIP3 H1 HT 0.417 1.008 0 + 33370 WT5 2063 TIP3 H2 HT 0.417 1.008 0 + 33371 WT5 2080 TIP3 OH2 OT -0.834 15.9994 0 + 33372 WT5 2080 TIP3 H1 HT 0.417 1.008 0 + 33373 WT5 2080 TIP3 H2 HT 0.417 1.008 0 + 33374 WT5 2083 TIP3 OH2 OT -0.834 15.9994 0 + 33375 WT5 2083 TIP3 H1 HT 0.417 1.008 0 + 33376 WT5 2083 TIP3 H2 HT 0.417 1.008 0 + 33377 WT5 2108 TIP3 OH2 OT -0.834 15.9994 0 + 33378 WT5 2108 TIP3 H1 HT 0.417 1.008 0 + 33379 WT5 2108 TIP3 H2 HT 0.417 1.008 0 + 33380 WT5 2116 TIP3 OH2 OT -0.834 15.9994 0 + 33381 WT5 2116 TIP3 H1 HT 0.417 1.008 0 + 33382 WT5 2116 TIP3 H2 HT 0.417 1.008 0 + 33383 WT5 2127 TIP3 OH2 OT -0.834 15.9994 0 + 33384 WT5 2127 TIP3 H1 HT 0.417 1.008 0 + 33385 WT5 2127 TIP3 H2 HT 0.417 1.008 0 + 33386 WT5 2129 TIP3 OH2 OT -0.834 15.9994 0 + 33387 WT5 2129 TIP3 H1 HT 0.417 1.008 0 + 33388 WT5 2129 TIP3 H2 HT 0.417 1.008 0 + 33389 WT5 2132 TIP3 OH2 OT -0.834 15.9994 0 + 33390 WT5 2132 TIP3 H1 HT 0.417 1.008 0 + 33391 WT5 2132 TIP3 H2 HT 0.417 1.008 0 + 33392 WT5 2150 TIP3 OH2 OT -0.834 15.9994 0 + 33393 WT5 2150 TIP3 H1 HT 0.417 1.008 0 + 33394 WT5 2150 TIP3 H2 HT 0.417 1.008 0 + 33395 WT5 2156 TIP3 OH2 OT -0.834 15.9994 0 + 33396 WT5 2156 TIP3 H1 HT 0.417 1.008 0 + 33397 WT5 2156 TIP3 H2 HT 0.417 1.008 0 + 33398 WT5 2158 TIP3 OH2 OT -0.834 15.9994 0 + 33399 WT5 2158 TIP3 H1 HT 0.417 1.008 0 + 33400 WT5 2158 TIP3 H2 HT 0.417 1.008 0 + 33401 WT5 2160 TIP3 OH2 OT -0.834 15.9994 0 + 33402 WT5 2160 TIP3 H1 HT 0.417 1.008 0 + 33403 WT5 2160 TIP3 H2 HT 0.417 1.008 0 + 33404 WT5 2163 TIP3 OH2 OT -0.834 15.9994 0 + 33405 WT5 2163 TIP3 H1 HT 0.417 1.008 0 + 33406 WT5 2163 TIP3 H2 HT 0.417 1.008 0 + 33407 WT5 2171 TIP3 OH2 OT -0.834 15.9994 0 + 33408 WT5 2171 TIP3 H1 HT 0.417 1.008 0 + 33409 WT5 2171 TIP3 H2 HT 0.417 1.008 0 + 33410 WT5 2173 TIP3 OH2 OT -0.834 15.9994 0 + 33411 WT5 2173 TIP3 H1 HT 0.417 1.008 0 + 33412 WT5 2173 TIP3 H2 HT 0.417 1.008 0 + 33413 WT5 2179 TIP3 OH2 OT -0.834 15.9994 0 + 33414 WT5 2179 TIP3 H1 HT 0.417 1.008 0 + 33415 WT5 2179 TIP3 H2 HT 0.417 1.008 0 + 33416 WT5 2181 TIP3 OH2 OT -0.834 15.9994 0 + 33417 WT5 2181 TIP3 H1 HT 0.417 1.008 0 + 33418 WT5 2181 TIP3 H2 HT 0.417 1.008 0 + 33419 WT5 2183 TIP3 OH2 OT -0.834 15.9994 0 + 33420 WT5 2183 TIP3 H1 HT 0.417 1.008 0 + 33421 WT5 2183 TIP3 H2 HT 0.417 1.008 0 + 33422 WT5 2190 TIP3 OH2 OT -0.834 15.9994 0 + 33423 WT5 2190 TIP3 H1 HT 0.417 1.008 0 + 33424 WT5 2190 TIP3 H2 HT 0.417 1.008 0 + 33425 WT5 2221 TIP3 OH2 OT -0.834 15.9994 0 + 33426 WT5 2221 TIP3 H1 HT 0.417 1.008 0 + 33427 WT5 2221 TIP3 H2 HT 0.417 1.008 0 + 33428 WT5 2231 TIP3 OH2 OT -0.834 15.9994 0 + 33429 WT5 2231 TIP3 H1 HT 0.417 1.008 0 + 33430 WT5 2231 TIP3 H2 HT 0.417 1.008 0 + 33431 WT5 2236 TIP3 OH2 OT -0.834 15.9994 0 + 33432 WT5 2236 TIP3 H1 HT 0.417 1.008 0 + 33433 WT5 2236 TIP3 H2 HT 0.417 1.008 0 + 33434 WT5 2268 TIP3 OH2 OT -0.834 15.9994 0 + 33435 WT5 2268 TIP3 H1 HT 0.417 1.008 0 + 33436 WT5 2268 TIP3 H2 HT 0.417 1.008 0 + 33437 WT5 2270 TIP3 OH2 OT -0.834 15.9994 0 + 33438 WT5 2270 TIP3 H1 HT 0.417 1.008 0 + 33439 WT5 2270 TIP3 H2 HT 0.417 1.008 0 + 33440 WT5 2282 TIP3 OH2 OT -0.834 15.9994 0 + 33441 WT5 2282 TIP3 H1 HT 0.417 1.008 0 + 33442 WT5 2282 TIP3 H2 HT 0.417 1.008 0 + 33443 WT5 2283 TIP3 OH2 OT -0.834 15.9994 0 + 33444 WT5 2283 TIP3 H1 HT 0.417 1.008 0 + 33445 WT5 2283 TIP3 H2 HT 0.417 1.008 0 + 33446 WT5 2288 TIP3 OH2 OT -0.834 15.9994 0 + 33447 WT5 2288 TIP3 H1 HT 0.417 1.008 0 + 33448 WT5 2288 TIP3 H2 HT 0.417 1.008 0 + 33449 WT5 2289 TIP3 OH2 OT -0.834 15.9994 0 + 33450 WT5 2289 TIP3 H1 HT 0.417 1.008 0 + 33451 WT5 2289 TIP3 H2 HT 0.417 1.008 0 + 33452 WT5 2290 TIP3 OH2 OT -0.834 15.9994 0 + 33453 WT5 2290 TIP3 H1 HT 0.417 1.008 0 + 33454 WT5 2290 TIP3 H2 HT 0.417 1.008 0 + 33455 WT5 2293 TIP3 OH2 OT -0.834 15.9994 0 + 33456 WT5 2293 TIP3 H1 HT 0.417 1.008 0 + 33457 WT5 2293 TIP3 H2 HT 0.417 1.008 0 + 33458 WT5 2317 TIP3 OH2 OT -0.834 15.9994 0 + 33459 WT5 2317 TIP3 H1 HT 0.417 1.008 0 + 33460 WT5 2317 TIP3 H2 HT 0.417 1.008 0 + 33461 WT5 2323 TIP3 OH2 OT -0.834 15.9994 0 + 33462 WT5 2323 TIP3 H1 HT 0.417 1.008 0 + 33463 WT5 2323 TIP3 H2 HT 0.417 1.008 0 + 33464 WT5 2324 TIP3 OH2 OT -0.834 15.9994 0 + 33465 WT5 2324 TIP3 H1 HT 0.417 1.008 0 + 33466 WT5 2324 TIP3 H2 HT 0.417 1.008 0 + 33467 WT5 2327 TIP3 OH2 OT -0.834 15.9994 0 + 33468 WT5 2327 TIP3 H1 HT 0.417 1.008 0 + 33469 WT5 2327 TIP3 H2 HT 0.417 1.008 0 + 33470 WT5 2357 TIP3 OH2 OT -0.834 15.9994 0 + 33471 WT5 2357 TIP3 H1 HT 0.417 1.008 0 + 33472 WT5 2357 TIP3 H2 HT 0.417 1.008 0 + 33473 WT5 2358 TIP3 OH2 OT -0.834 15.9994 0 + 33474 WT5 2358 TIP3 H1 HT 0.417 1.008 0 + 33475 WT5 2358 TIP3 H2 HT 0.417 1.008 0 + 33476 WT5 2372 TIP3 OH2 OT -0.834 15.9994 0 + 33477 WT5 2372 TIP3 H1 HT 0.417 1.008 0 + 33478 WT5 2372 TIP3 H2 HT 0.417 1.008 0 + 33479 WT5 2395 TIP3 OH2 OT -0.834 15.9994 0 + 33480 WT5 2395 TIP3 H1 HT 0.417 1.008 0 + 33481 WT5 2395 TIP3 H2 HT 0.417 1.008 0 + 33482 WT5 2405 TIP3 OH2 OT -0.834 15.9994 0 + 33483 WT5 2405 TIP3 H1 HT 0.417 1.008 0 + 33484 WT5 2405 TIP3 H2 HT 0.417 1.008 0 + 33485 WT5 2408 TIP3 OH2 OT -0.834 15.9994 0 + 33486 WT5 2408 TIP3 H1 HT 0.417 1.008 0 + 33487 WT5 2408 TIP3 H2 HT 0.417 1.008 0 + 33488 WT5 2410 TIP3 OH2 OT -0.834 15.9994 0 + 33489 WT5 2410 TIP3 H1 HT 0.417 1.008 0 + 33490 WT5 2410 TIP3 H2 HT 0.417 1.008 0 + 33491 WT5 2411 TIP3 OH2 OT -0.834 15.9994 0 + 33492 WT5 2411 TIP3 H1 HT 0.417 1.008 0 + 33493 WT5 2411 TIP3 H2 HT 0.417 1.008 0 + 33494 WT5 2430 TIP3 OH2 OT -0.834 15.9994 0 + 33495 WT5 2430 TIP3 H1 HT 0.417 1.008 0 + 33496 WT5 2430 TIP3 H2 HT 0.417 1.008 0 + 33497 WT5 2462 TIP3 OH2 OT -0.834 15.9994 0 + 33498 WT5 2462 TIP3 H1 HT 0.417 1.008 0 + 33499 WT5 2462 TIP3 H2 HT 0.417 1.008 0 + 33500 WT5 2468 TIP3 OH2 OT -0.834 15.9994 0 + 33501 WT5 2468 TIP3 H1 HT 0.417 1.008 0 + 33502 WT5 2468 TIP3 H2 HT 0.417 1.008 0 + 33503 WT5 2471 TIP3 OH2 OT -0.834 15.9994 0 + 33504 WT5 2471 TIP3 H1 HT 0.417 1.008 0 + 33505 WT5 2471 TIP3 H2 HT 0.417 1.008 0 + 33506 WT5 2474 TIP3 OH2 OT -0.834 15.9994 0 + 33507 WT5 2474 TIP3 H1 HT 0.417 1.008 0 + 33508 WT5 2474 TIP3 H2 HT 0.417 1.008 0 + 33509 WT5 2497 TIP3 OH2 OT -0.834 15.9994 0 + 33510 WT5 2497 TIP3 H1 HT 0.417 1.008 0 + 33511 WT5 2497 TIP3 H2 HT 0.417 1.008 0 + 33512 WT5 2500 TIP3 OH2 OT -0.834 15.9994 0 + 33513 WT5 2500 TIP3 H1 HT 0.417 1.008 0 + 33514 WT5 2500 TIP3 H2 HT 0.417 1.008 0 + 33515 WT5 2521 TIP3 OH2 OT -0.834 15.9994 0 + 33516 WT5 2521 TIP3 H1 HT 0.417 1.008 0 + 33517 WT5 2521 TIP3 H2 HT 0.417 1.008 0 + 33518 WT5 2524 TIP3 OH2 OT -0.834 15.9994 0 + 33519 WT5 2524 TIP3 H1 HT 0.417 1.008 0 + 33520 WT5 2524 TIP3 H2 HT 0.417 1.008 0 + 33521 WT5 2525 TIP3 OH2 OT -0.834 15.9994 0 + 33522 WT5 2525 TIP3 H1 HT 0.417 1.008 0 + 33523 WT5 2525 TIP3 H2 HT 0.417 1.008 0 + 33524 WT5 2542 TIP3 OH2 OT -0.834 15.9994 0 + 33525 WT5 2542 TIP3 H1 HT 0.417 1.008 0 + 33526 WT5 2542 TIP3 H2 HT 0.417 1.008 0 + 33527 WT5 2559 TIP3 OH2 OT -0.834 15.9994 0 + 33528 WT5 2559 TIP3 H1 HT 0.417 1.008 0 + 33529 WT5 2559 TIP3 H2 HT 0.417 1.008 0 + 33530 WT5 2560 TIP3 OH2 OT -0.834 15.9994 0 + 33531 WT5 2560 TIP3 H1 HT 0.417 1.008 0 + 33532 WT5 2560 TIP3 H2 HT 0.417 1.008 0 + 33533 WT5 2568 TIP3 OH2 OT -0.834 15.9994 0 + 33534 WT5 2568 TIP3 H1 HT 0.417 1.008 0 + 33535 WT5 2568 TIP3 H2 HT 0.417 1.008 0 + 33536 WT5 2570 TIP3 OH2 OT -0.834 15.9994 0 + 33537 WT5 2570 TIP3 H1 HT 0.417 1.008 0 + 33538 WT5 2570 TIP3 H2 HT 0.417 1.008 0 + 33539 WT5 2589 TIP3 OH2 OT -0.834 15.9994 0 + 33540 WT5 2589 TIP3 H1 HT 0.417 1.008 0 + 33541 WT5 2589 TIP3 H2 HT 0.417 1.008 0 + 33542 WT5 2603 TIP3 OH2 OT -0.834 15.9994 0 + 33543 WT5 2603 TIP3 H1 HT 0.417 1.008 0 + 33544 WT5 2603 TIP3 H2 HT 0.417 1.008 0 + 33545 WT5 2629 TIP3 OH2 OT -0.834 15.9994 0 + 33546 WT5 2629 TIP3 H1 HT 0.417 1.008 0 + 33547 WT5 2629 TIP3 H2 HT 0.417 1.008 0 + 33548 WT5 2644 TIP3 OH2 OT -0.834 15.9994 0 + 33549 WT5 2644 TIP3 H1 HT 0.417 1.008 0 + 33550 WT5 2644 TIP3 H2 HT 0.417 1.008 0 + 33551 WT5 2656 TIP3 OH2 OT -0.834 15.9994 0 + 33552 WT5 2656 TIP3 H1 HT 0.417 1.008 0 + 33553 WT5 2656 TIP3 H2 HT 0.417 1.008 0 + 33554 WT5 2705 TIP3 OH2 OT -0.834 15.9994 0 + 33555 WT5 2705 TIP3 H1 HT 0.417 1.008 0 + 33556 WT5 2705 TIP3 H2 HT 0.417 1.008 0 + 33557 WT5 2714 TIP3 OH2 OT -0.834 15.9994 0 + 33558 WT5 2714 TIP3 H1 HT 0.417 1.008 0 + 33559 WT5 2714 TIP3 H2 HT 0.417 1.008 0 + 33560 WT5 2759 TIP3 OH2 OT -0.834 15.9994 0 + 33561 WT5 2759 TIP3 H1 HT 0.417 1.008 0 + 33562 WT5 2759 TIP3 H2 HT 0.417 1.008 0 + 33563 WT5 2767 TIP3 OH2 OT -0.834 15.9994 0 + 33564 WT5 2767 TIP3 H1 HT 0.417 1.008 0 + 33565 WT5 2767 TIP3 H2 HT 0.417 1.008 0 + 33566 WT5 2780 TIP3 OH2 OT -0.834 15.9994 0 + 33567 WT5 2780 TIP3 H1 HT 0.417 1.008 0 + 33568 WT5 2780 TIP3 H2 HT 0.417 1.008 0 + 33569 WT5 2781 TIP3 OH2 OT -0.834 15.9994 0 + 33570 WT5 2781 TIP3 H1 HT 0.417 1.008 0 + 33571 WT5 2781 TIP3 H2 HT 0.417 1.008 0 + 33572 WT5 2802 TIP3 OH2 OT -0.834 15.9994 0 + 33573 WT5 2802 TIP3 H1 HT 0.417 1.008 0 + 33574 WT5 2802 TIP3 H2 HT 0.417 1.008 0 + 33575 WT5 2855 TIP3 OH2 OT -0.834 15.9994 0 + 33576 WT5 2855 TIP3 H1 HT 0.417 1.008 0 + 33577 WT5 2855 TIP3 H2 HT 0.417 1.008 0 + 33578 WT5 2894 TIP3 OH2 OT -0.834 15.9994 0 + 33579 WT5 2894 TIP3 H1 HT 0.417 1.008 0 + 33580 WT5 2894 TIP3 H2 HT 0.417 1.008 0 + 33581 WT5 2895 TIP3 OH2 OT -0.834 15.9994 0 + 33582 WT5 2895 TIP3 H1 HT 0.417 1.008 0 + 33583 WT5 2895 TIP3 H2 HT 0.417 1.008 0 + 33584 WT5 2901 TIP3 OH2 OT -0.834 15.9994 0 + 33585 WT5 2901 TIP3 H1 HT 0.417 1.008 0 + 33586 WT5 2901 TIP3 H2 HT 0.417 1.008 0 + 33587 WT5 2903 TIP3 OH2 OT -0.834 15.9994 0 + 33588 WT5 2903 TIP3 H1 HT 0.417 1.008 0 + 33589 WT5 2903 TIP3 H2 HT 0.417 1.008 0 + 33590 WT5 2906 TIP3 OH2 OT -0.834 15.9994 0 + 33591 WT5 2906 TIP3 H1 HT 0.417 1.008 0 + 33592 WT5 2906 TIP3 H2 HT 0.417 1.008 0 + 33593 WT5 2980 TIP3 OH2 OT -0.834 15.9994 0 + 33594 WT5 2980 TIP3 H1 HT 0.417 1.008 0 + 33595 WT5 2980 TIP3 H2 HT 0.417 1.008 0 + 33596 WT5 2998 TIP3 OH2 OT -0.834 15.9994 0 + 33597 WT5 2998 TIP3 H1 HT 0.417 1.008 0 + 33598 WT5 2998 TIP3 H2 HT 0.417 1.008 0 + 33599 WT5 3029 TIP3 OH2 OT -0.834 15.9994 0 + 33600 WT5 3029 TIP3 H1 HT 0.417 1.008 0 + 33601 WT5 3029 TIP3 H2 HT 0.417 1.008 0 + 33602 WT5 3063 TIP3 OH2 OT -0.834 15.9994 0 + 33603 WT5 3063 TIP3 H1 HT 0.417 1.008 0 + 33604 WT5 3063 TIP3 H2 HT 0.417 1.008 0 + 33605 WT5 3184 TIP3 OH2 OT -0.834 15.9994 0 + 33606 WT5 3184 TIP3 H1 HT 0.417 1.008 0 + 33607 WT5 3184 TIP3 H2 HT 0.417 1.008 0 + 33608 WT5 3223 TIP3 OH2 OT -0.834 15.9994 0 + 33609 WT5 3223 TIP3 H1 HT 0.417 1.008 0 + 33610 WT5 3223 TIP3 H2 HT 0.417 1.008 0 + 33611 WT5 3287 TIP3 OH2 OT -0.834 15.9994 0 + 33612 WT5 3287 TIP3 H1 HT 0.417 1.008 0 + 33613 WT5 3287 TIP3 H2 HT 0.417 1.008 0 + 33614 WT5 3294 TIP3 OH2 OT -0.834 15.9994 0 + 33615 WT5 3294 TIP3 H1 HT 0.417 1.008 0 + 33616 WT5 3294 TIP3 H2 HT 0.417 1.008 0 + 33617 WT5 3521 TIP3 OH2 OT -0.834 15.9994 0 + 33618 WT5 3521 TIP3 H1 HT 0.417 1.008 0 + 33619 WT5 3521 TIP3 H2 HT 0.417 1.008 0 + 33620 WT5 3665 TIP3 OH2 OT -0.834 15.9994 0 + 33621 WT5 3665 TIP3 H1 HT 0.417 1.008 0 + 33622 WT5 3665 TIP3 H2 HT 0.417 1.008 0 + 33623 WT5 3687 TIP3 OH2 OT -0.834 15.9994 0 + 33624 WT5 3687 TIP3 H1 HT 0.417 1.008 0 + 33625 WT5 3687 TIP3 H2 HT 0.417 1.008 0 + 33626 WT5 3877 TIP3 OH2 OT -0.834 15.9994 0 + 33627 WT5 3877 TIP3 H1 HT 0.417 1.008 0 + 33628 WT5 3877 TIP3 H2 HT 0.417 1.008 0 + 33629 WT5 4045 TIP3 OH2 OT -0.834 15.9994 0 + 33630 WT5 4045 TIP3 H1 HT 0.417 1.008 0 + 33631 WT5 4045 TIP3 H2 HT 0.417 1.008 0 + 33632 WT5 4334 TIP3 OH2 OT -0.834 15.9994 0 + 33633 WT5 4334 TIP3 H1 HT 0.417 1.008 0 + 33634 WT5 4334 TIP3 H2 HT 0.417 1.008 0 + 33635 WT5 4850 TIP3 OH2 OT -0.834 15.9994 0 + 33636 WT5 4850 TIP3 H1 HT 0.417 1.008 0 + 33637 WT5 4850 TIP3 H2 HT 0.417 1.008 0 + 33638 WT5 4971 TIP3 OH2 OT -0.834 15.9994 0 + 33639 WT5 4971 TIP3 H1 HT 0.417 1.008 0 + 33640 WT5 4971 TIP3 H2 HT 0.417 1.008 0 + 33641 WT5 5421 TIP3 OH2 OT -0.834 15.9994 0 + 33642 WT5 5421 TIP3 H1 HT 0.417 1.008 0 + 33643 WT5 5421 TIP3 H2 HT 0.417 1.008 0 + 33644 WT5 6240 TIP3 OH2 OT -0.834 15.9994 0 + 33645 WT5 6240 TIP3 H1 HT 0.417 1.008 0 + 33646 WT5 6240 TIP3 H2 HT 0.417 1.008 0 + 33647 WT5 6350 TIP3 OH2 OT -0.834 15.9994 0 + 33648 WT5 6350 TIP3 H1 HT 0.417 1.008 0 + 33649 WT5 6350 TIP3 H2 HT 0.417 1.008 0 + 33650 WT5 6479 TIP3 OH2 OT -0.834 15.9994 0 + 33651 WT5 6479 TIP3 H1 HT 0.417 1.008 0 + 33652 WT5 6479 TIP3 H2 HT 0.417 1.008 0 + 33653 WT5 6628 TIP3 OH2 OT -0.834 15.9994 0 + 33654 WT5 6628 TIP3 H1 HT 0.417 1.008 0 + 33655 WT5 6628 TIP3 H2 HT 0.417 1.008 0 + 33656 WT5 6650 TIP3 OH2 OT -0.834 15.9994 0 + 33657 WT5 6650 TIP3 H1 HT 0.417 1.008 0 + 33658 WT5 6650 TIP3 H2 HT 0.417 1.008 0 + 33659 WT5 6671 TIP3 OH2 OT -0.834 15.9994 0 + 33660 WT5 6671 TIP3 H1 HT 0.417 1.008 0 + 33661 WT5 6671 TIP3 H2 HT 0.417 1.008 0 + 33662 WT5 6751 TIP3 OH2 OT -0.834 15.9994 0 + 33663 WT5 6751 TIP3 H1 HT 0.417 1.008 0 + 33664 WT5 6751 TIP3 H2 HT 0.417 1.008 0 + 33665 WT5 6773 TIP3 OH2 OT -0.834 15.9994 0 + 33666 WT5 6773 TIP3 H1 HT 0.417 1.008 0 + 33667 WT5 6773 TIP3 H2 HT 0.417 1.008 0 + 33668 WT5 6964 TIP3 OH2 OT -0.834 15.9994 0 + 33669 WT5 6964 TIP3 H1 HT 0.417 1.008 0 + 33670 WT5 6964 TIP3 H2 HT 0.417 1.008 0 + 33671 WT5 6980 TIP3 OH2 OT -0.834 15.9994 0 + 33672 WT5 6980 TIP3 H1 HT 0.417 1.008 0 + 33673 WT5 6980 TIP3 H2 HT 0.417 1.008 0 + 33674 WT5 7027 TIP3 OH2 OT -0.834 15.9994 0 + 33675 WT5 7027 TIP3 H1 HT 0.417 1.008 0 + 33676 WT5 7027 TIP3 H2 HT 0.417 1.008 0 + 33677 WT5 7114 TIP3 OH2 OT -0.834 15.9994 0 + 33678 WT5 7114 TIP3 H1 HT 0.417 1.008 0 + 33679 WT5 7114 TIP3 H2 HT 0.417 1.008 0 + 33680 WT5 7133 TIP3 OH2 OT -0.834 15.9994 0 + 33681 WT5 7133 TIP3 H1 HT 0.417 1.008 0 + 33682 WT5 7133 TIP3 H2 HT 0.417 1.008 0 + 33683 WT5 7165 TIP3 OH2 OT -0.834 15.9994 0 + 33684 WT5 7165 TIP3 H1 HT 0.417 1.008 0 + 33685 WT5 7165 TIP3 H2 HT 0.417 1.008 0 + 33686 WT5 7290 TIP3 OH2 OT -0.834 15.9994 0 + 33687 WT5 7290 TIP3 H1 HT 0.417 1.008 0 + 33688 WT5 7290 TIP3 H2 HT 0.417 1.008 0 + 33689 WT5 7295 TIP3 OH2 OT -0.834 15.9994 0 + 33690 WT5 7295 TIP3 H1 HT 0.417 1.008 0 + 33691 WT5 7295 TIP3 H2 HT 0.417 1.008 0 + 33692 WT5 7308 TIP3 OH2 OT -0.834 15.9994 0 + 33693 WT5 7308 TIP3 H1 HT 0.417 1.008 0 + 33694 WT5 7308 TIP3 H2 HT 0.417 1.008 0 + 33695 WT5 7427 TIP3 OH2 OT -0.834 15.9994 0 + 33696 WT5 7427 TIP3 H1 HT 0.417 1.008 0 + 33697 WT5 7427 TIP3 H2 HT 0.417 1.008 0 + 33698 WT5 7510 TIP3 OH2 OT -0.834 15.9994 0 + 33699 WT5 7510 TIP3 H1 HT 0.417 1.008 0 + 33700 WT5 7510 TIP3 H2 HT 0.417 1.008 0 + 33701 WT5 7532 TIP3 OH2 OT -0.834 15.9994 0 + 33702 WT5 7532 TIP3 H1 HT 0.417 1.008 0 + 33703 WT5 7532 TIP3 H2 HT 0.417 1.008 0 + 33704 WT5 7533 TIP3 OH2 OT -0.834 15.9994 0 + 33705 WT5 7533 TIP3 H1 HT 0.417 1.008 0 + 33706 WT5 7533 TIP3 H2 HT 0.417 1.008 0 + 33707 WT5 7537 TIP3 OH2 OT -0.834 15.9994 0 + 33708 WT5 7537 TIP3 H1 HT 0.417 1.008 0 + 33709 WT5 7537 TIP3 H2 HT 0.417 1.008 0 + 33710 WT5 7557 TIP3 OH2 OT -0.834 15.9994 0 + 33711 WT5 7557 TIP3 H1 HT 0.417 1.008 0 + 33712 WT5 7557 TIP3 H2 HT 0.417 1.008 0 + 33713 WT5 7563 TIP3 OH2 OT -0.834 15.9994 0 + 33714 WT5 7563 TIP3 H1 HT 0.417 1.008 0 + 33715 WT5 7563 TIP3 H2 HT 0.417 1.008 0 + 33716 WT5 7568 TIP3 OH2 OT -0.834 15.9994 0 + 33717 WT5 7568 TIP3 H1 HT 0.417 1.008 0 + 33718 WT5 7568 TIP3 H2 HT 0.417 1.008 0 + 33719 WT5 7576 TIP3 OH2 OT -0.834 15.9994 0 + 33720 WT5 7576 TIP3 H1 HT 0.417 1.008 0 + 33721 WT5 7576 TIP3 H2 HT 0.417 1.008 0 + 33722 WT5 7583 TIP3 OH2 OT -0.834 15.9994 0 + 33723 WT5 7583 TIP3 H1 HT 0.417 1.008 0 + 33724 WT5 7583 TIP3 H2 HT 0.417 1.008 0 + 33725 WT5 7592 TIP3 OH2 OT -0.834 15.9994 0 + 33726 WT5 7592 TIP3 H1 HT 0.417 1.008 0 + 33727 WT5 7592 TIP3 H2 HT 0.417 1.008 0 + 33728 WT5 7603 TIP3 OH2 OT -0.834 15.9994 0 + 33729 WT5 7603 TIP3 H1 HT 0.417 1.008 0 + 33730 WT5 7603 TIP3 H2 HT 0.417 1.008 0 + 33731 WT5 7607 TIP3 OH2 OT -0.834 15.9994 0 + 33732 WT5 7607 TIP3 H1 HT 0.417 1.008 0 + 33733 WT5 7607 TIP3 H2 HT 0.417 1.008 0 + 33734 WT5 7630 TIP3 OH2 OT -0.834 15.9994 0 + 33735 WT5 7630 TIP3 H1 HT 0.417 1.008 0 + 33736 WT5 7630 TIP3 H2 HT 0.417 1.008 0 + 33737 WT5 7631 TIP3 OH2 OT -0.834 15.9994 0 + 33738 WT5 7631 TIP3 H1 HT 0.417 1.008 0 + 33739 WT5 7631 TIP3 H2 HT 0.417 1.008 0 + 33740 WT5 7634 TIP3 OH2 OT -0.834 15.9994 0 + 33741 WT5 7634 TIP3 H1 HT 0.417 1.008 0 + 33742 WT5 7634 TIP3 H2 HT 0.417 1.008 0 + 33743 WT5 7642 TIP3 OH2 OT -0.834 15.9994 0 + 33744 WT5 7642 TIP3 H1 HT 0.417 1.008 0 + 33745 WT5 7642 TIP3 H2 HT 0.417 1.008 0 + 33746 WT5 7647 TIP3 OH2 OT -0.834 15.9994 0 + 33747 WT5 7647 TIP3 H1 HT 0.417 1.008 0 + 33748 WT5 7647 TIP3 H2 HT 0.417 1.008 0 + 33749 WT5 7650 TIP3 OH2 OT -0.834 15.9994 0 + 33750 WT5 7650 TIP3 H1 HT 0.417 1.008 0 + 33751 WT5 7650 TIP3 H2 HT 0.417 1.008 0 + 33752 WT5 7661 TIP3 OH2 OT -0.834 15.9994 0 + 33753 WT5 7661 TIP3 H1 HT 0.417 1.008 0 + 33754 WT5 7661 TIP3 H2 HT 0.417 1.008 0 + 33755 WT5 7707 TIP3 OH2 OT -0.834 15.9994 0 + 33756 WT5 7707 TIP3 H1 HT 0.417 1.008 0 + 33757 WT5 7707 TIP3 H2 HT 0.417 1.008 0 + 33758 WT5 7715 TIP3 OH2 OT -0.834 15.9994 0 + 33759 WT5 7715 TIP3 H1 HT 0.417 1.008 0 + 33760 WT5 7715 TIP3 H2 HT 0.417 1.008 0 + 33761 WT5 7739 TIP3 OH2 OT -0.834 15.9994 0 + 33762 WT5 7739 TIP3 H1 HT 0.417 1.008 0 + 33763 WT5 7739 TIP3 H2 HT 0.417 1.008 0 + 33764 WT5 7748 TIP3 OH2 OT -0.834 15.9994 0 + 33765 WT5 7748 TIP3 H1 HT 0.417 1.008 0 + 33766 WT5 7748 TIP3 H2 HT 0.417 1.008 0 + 33767 WT5 7784 TIP3 OH2 OT -0.834 15.9994 0 + 33768 WT5 7784 TIP3 H1 HT 0.417 1.008 0 + 33769 WT5 7784 TIP3 H2 HT 0.417 1.008 0 + 33770 WT5 7833 TIP3 OH2 OT -0.834 15.9994 0 + 33771 WT5 7833 TIP3 H1 HT 0.417 1.008 0 + 33772 WT5 7833 TIP3 H2 HT 0.417 1.008 0 + 33773 WT5 7846 TIP3 OH2 OT -0.834 15.9994 0 + 33774 WT5 7846 TIP3 H1 HT 0.417 1.008 0 + 33775 WT5 7846 TIP3 H2 HT 0.417 1.008 0 + 33776 WT5 7925 TIP3 OH2 OT -0.834 15.9994 0 + 33777 WT5 7925 TIP3 H1 HT 0.417 1.008 0 + 33778 WT5 7925 TIP3 H2 HT 0.417 1.008 0 + 33779 WT5 7944 TIP3 OH2 OT -0.834 15.9994 0 + 33780 WT5 7944 TIP3 H1 HT 0.417 1.008 0 + 33781 WT5 7944 TIP3 H2 HT 0.417 1.008 0 + 33782 WT5 7951 TIP3 OH2 OT -0.834 15.9994 0 + 33783 WT5 7951 TIP3 H1 HT 0.417 1.008 0 + 33784 WT5 7951 TIP3 H2 HT 0.417 1.008 0 + 33785 WT5 7959 TIP3 OH2 OT -0.834 15.9994 0 + 33786 WT5 7959 TIP3 H1 HT 0.417 1.008 0 + 33787 WT5 7959 TIP3 H2 HT 0.417 1.008 0 + 33788 WT5 7978 TIP3 OH2 OT -0.834 15.9994 0 + 33789 WT5 7978 TIP3 H1 HT 0.417 1.008 0 + 33790 WT5 7978 TIP3 H2 HT 0.417 1.008 0 + 33791 WT5 7979 TIP3 OH2 OT -0.834 15.9994 0 + 33792 WT5 7979 TIP3 H1 HT 0.417 1.008 0 + 33793 WT5 7979 TIP3 H2 HT 0.417 1.008 0 + 33794 WT5 7985 TIP3 OH2 OT -0.834 15.9994 0 + 33795 WT5 7985 TIP3 H1 HT 0.417 1.008 0 + 33796 WT5 7985 TIP3 H2 HT 0.417 1.008 0 + 33797 WT5 7997 TIP3 OH2 OT -0.834 15.9994 0 + 33798 WT5 7997 TIP3 H1 HT 0.417 1.008 0 + 33799 WT5 7997 TIP3 H2 HT 0.417 1.008 0 + 33800 WT5 7998 TIP3 OH2 OT -0.834 15.9994 0 + 33801 WT5 7998 TIP3 H1 HT 0.417 1.008 0 + 33802 WT5 7998 TIP3 H2 HT 0.417 1.008 0 + 33803 WT5 8000 TIP3 OH2 OT -0.834 15.9994 0 + 33804 WT5 8000 TIP3 H1 HT 0.417 1.008 0 + 33805 WT5 8000 TIP3 H2 HT 0.417 1.008 0 + 33806 WT5 8014 TIP3 OH2 OT -0.834 15.9994 0 + 33807 WT5 8014 TIP3 H1 HT 0.417 1.008 0 + 33808 WT5 8014 TIP3 H2 HT 0.417 1.008 0 + 33809 WT5 8023 TIP3 OH2 OT -0.834 15.9994 0 + 33810 WT5 8023 TIP3 H1 HT 0.417 1.008 0 + 33811 WT5 8023 TIP3 H2 HT 0.417 1.008 0 + 33812 WT5 8024 TIP3 OH2 OT -0.834 15.9994 0 + 33813 WT5 8024 TIP3 H1 HT 0.417 1.008 0 + 33814 WT5 8024 TIP3 H2 HT 0.417 1.008 0 + 33815 WT5 8031 TIP3 OH2 OT -0.834 15.9994 0 + 33816 WT5 8031 TIP3 H1 HT 0.417 1.008 0 + 33817 WT5 8031 TIP3 H2 HT 0.417 1.008 0 + 33818 WT5 8034 TIP3 OH2 OT -0.834 15.9994 0 + 33819 WT5 8034 TIP3 H1 HT 0.417 1.008 0 + 33820 WT5 8034 TIP3 H2 HT 0.417 1.008 0 + 33821 WT5 8046 TIP3 OH2 OT -0.834 15.9994 0 + 33822 WT5 8046 TIP3 H1 HT 0.417 1.008 0 + 33823 WT5 8046 TIP3 H2 HT 0.417 1.008 0 + 33824 WT5 8064 TIP3 OH2 OT -0.834 15.9994 0 + 33825 WT5 8064 TIP3 H1 HT 0.417 1.008 0 + 33826 WT5 8064 TIP3 H2 HT 0.417 1.008 0 + 33827 WT5 8067 TIP3 OH2 OT -0.834 15.9994 0 + 33828 WT5 8067 TIP3 H1 HT 0.417 1.008 0 + 33829 WT5 8067 TIP3 H2 HT 0.417 1.008 0 + 33830 WT5 8068 TIP3 OH2 OT -0.834 15.9994 0 + 33831 WT5 8068 TIP3 H1 HT 0.417 1.008 0 + 33832 WT5 8068 TIP3 H2 HT 0.417 1.008 0 + 33833 WT5 8079 TIP3 OH2 OT -0.834 15.9994 0 + 33834 WT5 8079 TIP3 H1 HT 0.417 1.008 0 + 33835 WT5 8079 TIP3 H2 HT 0.417 1.008 0 + 33836 WT5 8123 TIP3 OH2 OT -0.834 15.9994 0 + 33837 WT5 8123 TIP3 H1 HT 0.417 1.008 0 + 33838 WT5 8123 TIP3 H2 HT 0.417 1.008 0 + 33839 WT5 8124 TIP3 OH2 OT -0.834 15.9994 0 + 33840 WT5 8124 TIP3 H1 HT 0.417 1.008 0 + 33841 WT5 8124 TIP3 H2 HT 0.417 1.008 0 + 33842 WT5 8133 TIP3 OH2 OT -0.834 15.9994 0 + 33843 WT5 8133 TIP3 H1 HT 0.417 1.008 0 + 33844 WT5 8133 TIP3 H2 HT 0.417 1.008 0 + 33845 WT5 8136 TIP3 OH2 OT -0.834 15.9994 0 + 33846 WT5 8136 TIP3 H1 HT 0.417 1.008 0 + 33847 WT5 8136 TIP3 H2 HT 0.417 1.008 0 + 33848 WT5 8140 TIP3 OH2 OT -0.834 15.9994 0 + 33849 WT5 8140 TIP3 H1 HT 0.417 1.008 0 + 33850 WT5 8140 TIP3 H2 HT 0.417 1.008 0 + 33851 WT5 8141 TIP3 OH2 OT -0.834 15.9994 0 + 33852 WT5 8141 TIP3 H1 HT 0.417 1.008 0 + 33853 WT5 8141 TIP3 H2 HT 0.417 1.008 0 + 33854 WT5 8161 TIP3 OH2 OT -0.834 15.9994 0 + 33855 WT5 8161 TIP3 H1 HT 0.417 1.008 0 + 33856 WT5 8161 TIP3 H2 HT 0.417 1.008 0 + 33857 WT5 8173 TIP3 OH2 OT -0.834 15.9994 0 + 33858 WT5 8173 TIP3 H1 HT 0.417 1.008 0 + 33859 WT5 8173 TIP3 H2 HT 0.417 1.008 0 + 33860 WT5 8174 TIP3 OH2 OT -0.834 15.9994 0 + 33861 WT5 8174 TIP3 H1 HT 0.417 1.008 0 + 33862 WT5 8174 TIP3 H2 HT 0.417 1.008 0 + 33863 WT5 8176 TIP3 OH2 OT -0.834 15.9994 0 + 33864 WT5 8176 TIP3 H1 HT 0.417 1.008 0 + 33865 WT5 8176 TIP3 H2 HT 0.417 1.008 0 + 33866 WT5 8183 TIP3 OH2 OT -0.834 15.9994 0 + 33867 WT5 8183 TIP3 H1 HT 0.417 1.008 0 + 33868 WT5 8183 TIP3 H2 HT 0.417 1.008 0 + 33869 WT5 8191 TIP3 OH2 OT -0.834 15.9994 0 + 33870 WT5 8191 TIP3 H1 HT 0.417 1.008 0 + 33871 WT5 8191 TIP3 H2 HT 0.417 1.008 0 + 33872 WT5 8193 TIP3 OH2 OT -0.834 15.9994 0 + 33873 WT5 8193 TIP3 H1 HT 0.417 1.008 0 + 33874 WT5 8193 TIP3 H2 HT 0.417 1.008 0 + 33875 WT5 8218 TIP3 OH2 OT -0.834 15.9994 0 + 33876 WT5 8218 TIP3 H1 HT 0.417 1.008 0 + 33877 WT5 8218 TIP3 H2 HT 0.417 1.008 0 + 33878 WT5 8222 TIP3 OH2 OT -0.834 15.9994 0 + 33879 WT5 8222 TIP3 H1 HT 0.417 1.008 0 + 33880 WT5 8222 TIP3 H2 HT 0.417 1.008 0 + 33881 WT5 8229 TIP3 OH2 OT -0.834 15.9994 0 + 33882 WT5 8229 TIP3 H1 HT 0.417 1.008 0 + 33883 WT5 8229 TIP3 H2 HT 0.417 1.008 0 + 33884 WT5 8230 TIP3 OH2 OT -0.834 15.9994 0 + 33885 WT5 8230 TIP3 H1 HT 0.417 1.008 0 + 33886 WT5 8230 TIP3 H2 HT 0.417 1.008 0 + 33887 WT5 8260 TIP3 OH2 OT -0.834 15.9994 0 + 33888 WT5 8260 TIP3 H1 HT 0.417 1.008 0 + 33889 WT5 8260 TIP3 H2 HT 0.417 1.008 0 + 33890 WT5 8263 TIP3 OH2 OT -0.834 15.9994 0 + 33891 WT5 8263 TIP3 H1 HT 0.417 1.008 0 + 33892 WT5 8263 TIP3 H2 HT 0.417 1.008 0 + 33893 WT5 8264 TIP3 OH2 OT -0.834 15.9994 0 + 33894 WT5 8264 TIP3 H1 HT 0.417 1.008 0 + 33895 WT5 8264 TIP3 H2 HT 0.417 1.008 0 + 33896 WT5 8265 TIP3 OH2 OT -0.834 15.9994 0 + 33897 WT5 8265 TIP3 H1 HT 0.417 1.008 0 + 33898 WT5 8265 TIP3 H2 HT 0.417 1.008 0 + 33899 WT5 8266 TIP3 OH2 OT -0.834 15.9994 0 + 33900 WT5 8266 TIP3 H1 HT 0.417 1.008 0 + 33901 WT5 8266 TIP3 H2 HT 0.417 1.008 0 + 33902 WT5 8278 TIP3 OH2 OT -0.834 15.9994 0 + 33903 WT5 8278 TIP3 H1 HT 0.417 1.008 0 + 33904 WT5 8278 TIP3 H2 HT 0.417 1.008 0 + 33905 WT5 8290 TIP3 OH2 OT -0.834 15.9994 0 + 33906 WT5 8290 TIP3 H1 HT 0.417 1.008 0 + 33907 WT5 8290 TIP3 H2 HT 0.417 1.008 0 + 33908 WT5 8308 TIP3 OH2 OT -0.834 15.9994 0 + 33909 WT5 8308 TIP3 H1 HT 0.417 1.008 0 + 33910 WT5 8308 TIP3 H2 HT 0.417 1.008 0 + 33911 WT5 8309 TIP3 OH2 OT -0.834 15.9994 0 + 33912 WT5 8309 TIP3 H1 HT 0.417 1.008 0 + 33913 WT5 8309 TIP3 H2 HT 0.417 1.008 0 + 33914 WT5 8328 TIP3 OH2 OT -0.834 15.9994 0 + 33915 WT5 8328 TIP3 H1 HT 0.417 1.008 0 + 33916 WT5 8328 TIP3 H2 HT 0.417 1.008 0 + 33917 WT5 8330 TIP3 OH2 OT -0.834 15.9994 0 + 33918 WT5 8330 TIP3 H1 HT 0.417 1.008 0 + 33919 WT5 8330 TIP3 H2 HT 0.417 1.008 0 + 33920 WT5 8351 TIP3 OH2 OT -0.834 15.9994 0 + 33921 WT5 8351 TIP3 H1 HT 0.417 1.008 0 + 33922 WT5 8351 TIP3 H2 HT 0.417 1.008 0 + 33923 WT5 8352 TIP3 OH2 OT -0.834 15.9994 0 + 33924 WT5 8352 TIP3 H1 HT 0.417 1.008 0 + 33925 WT5 8352 TIP3 H2 HT 0.417 1.008 0 + 33926 WT5 8357 TIP3 OH2 OT -0.834 15.9994 0 + 33927 WT5 8357 TIP3 H1 HT 0.417 1.008 0 + 33928 WT5 8357 TIP3 H2 HT 0.417 1.008 0 + 33929 WT5 8361 TIP3 OH2 OT -0.834 15.9994 0 + 33930 WT5 8361 TIP3 H1 HT 0.417 1.008 0 + 33931 WT5 8361 TIP3 H2 HT 0.417 1.008 0 + 33932 WT5 8368 TIP3 OH2 OT -0.834 15.9994 0 + 33933 WT5 8368 TIP3 H1 HT 0.417 1.008 0 + 33934 WT5 8368 TIP3 H2 HT 0.417 1.008 0 + 33935 WT5 8375 TIP3 OH2 OT -0.834 15.9994 0 + 33936 WT5 8375 TIP3 H1 HT 0.417 1.008 0 + 33937 WT5 8375 TIP3 H2 HT 0.417 1.008 0 + 33938 WT5 8376 TIP3 OH2 OT -0.834 15.9994 0 + 33939 WT5 8376 TIP3 H1 HT 0.417 1.008 0 + 33940 WT5 8376 TIP3 H2 HT 0.417 1.008 0 + 33941 WT5 8383 TIP3 OH2 OT -0.834 15.9994 0 + 33942 WT5 8383 TIP3 H1 HT 0.417 1.008 0 + 33943 WT5 8383 TIP3 H2 HT 0.417 1.008 0 + 33944 WT5 8387 TIP3 OH2 OT -0.834 15.9994 0 + 33945 WT5 8387 TIP3 H1 HT 0.417 1.008 0 + 33946 WT5 8387 TIP3 H2 HT 0.417 1.008 0 + 33947 WT5 8393 TIP3 OH2 OT -0.834 15.9994 0 + 33948 WT5 8393 TIP3 H1 HT 0.417 1.008 0 + 33949 WT5 8393 TIP3 H2 HT 0.417 1.008 0 + 33950 WT5 8395 TIP3 OH2 OT -0.834 15.9994 0 + 33951 WT5 8395 TIP3 H1 HT 0.417 1.008 0 + 33952 WT5 8395 TIP3 H2 HT 0.417 1.008 0 + 33953 WT5 8403 TIP3 OH2 OT -0.834 15.9994 0 + 33954 WT5 8403 TIP3 H1 HT 0.417 1.008 0 + 33955 WT5 8403 TIP3 H2 HT 0.417 1.008 0 + 33956 WT5 8408 TIP3 OH2 OT -0.834 15.9994 0 + 33957 WT5 8408 TIP3 H1 HT 0.417 1.008 0 + 33958 WT5 8408 TIP3 H2 HT 0.417 1.008 0 + 33959 WT5 8411 TIP3 OH2 OT -0.834 15.9994 0 + 33960 WT5 8411 TIP3 H1 HT 0.417 1.008 0 + 33961 WT5 8411 TIP3 H2 HT 0.417 1.008 0 + 33962 WT5 8414 TIP3 OH2 OT -0.834 15.9994 0 + 33963 WT5 8414 TIP3 H1 HT 0.417 1.008 0 + 33964 WT5 8414 TIP3 H2 HT 0.417 1.008 0 + 33965 WT5 8415 TIP3 OH2 OT -0.834 15.9994 0 + 33966 WT5 8415 TIP3 H1 HT 0.417 1.008 0 + 33967 WT5 8415 TIP3 H2 HT 0.417 1.008 0 + 33968 WT5 8419 TIP3 OH2 OT -0.834 15.9994 0 + 33969 WT5 8419 TIP3 H1 HT 0.417 1.008 0 + 33970 WT5 8419 TIP3 H2 HT 0.417 1.008 0 + 33971 WT5 8425 TIP3 OH2 OT -0.834 15.9994 0 + 33972 WT5 8425 TIP3 H1 HT 0.417 1.008 0 + 33973 WT5 8425 TIP3 H2 HT 0.417 1.008 0 + 33974 WT5 8440 TIP3 OH2 OT -0.834 15.9994 0 + 33975 WT5 8440 TIP3 H1 HT 0.417 1.008 0 + 33976 WT5 8440 TIP3 H2 HT 0.417 1.008 0 + 33977 WT5 8448 TIP3 OH2 OT -0.834 15.9994 0 + 33978 WT5 8448 TIP3 H1 HT 0.417 1.008 0 + 33979 WT5 8448 TIP3 H2 HT 0.417 1.008 0 + 33980 WT5 8452 TIP3 OH2 OT -0.834 15.9994 0 + 33981 WT5 8452 TIP3 H1 HT 0.417 1.008 0 + 33982 WT5 8452 TIP3 H2 HT 0.417 1.008 0 + 33983 WT5 8459 TIP3 OH2 OT -0.834 15.9994 0 + 33984 WT5 8459 TIP3 H1 HT 0.417 1.008 0 + 33985 WT5 8459 TIP3 H2 HT 0.417 1.008 0 + 33986 WT5 8466 TIP3 OH2 OT -0.834 15.9994 0 + 33987 WT5 8466 TIP3 H1 HT 0.417 1.008 0 + 33988 WT5 8466 TIP3 H2 HT 0.417 1.008 0 + 33989 WT5 8468 TIP3 OH2 OT -0.834 15.9994 0 + 33990 WT5 8468 TIP3 H1 HT 0.417 1.008 0 + 33991 WT5 8468 TIP3 H2 HT 0.417 1.008 0 + 33992 WT5 8488 TIP3 OH2 OT -0.834 15.9994 0 + 33993 WT5 8488 TIP3 H1 HT 0.417 1.008 0 + 33994 WT5 8488 TIP3 H2 HT 0.417 1.008 0 + 33995 WT5 8492 TIP3 OH2 OT -0.834 15.9994 0 + 33996 WT5 8492 TIP3 H1 HT 0.417 1.008 0 + 33997 WT5 8492 TIP3 H2 HT 0.417 1.008 0 + 33998 WT5 8500 TIP3 OH2 OT -0.834 15.9994 0 + 33999 WT5 8500 TIP3 H1 HT 0.417 1.008 0 + 34000 WT5 8500 TIP3 H2 HT 0.417 1.008 0 + 34001 WT5 8518 TIP3 OH2 OT -0.834 15.9994 0 + 34002 WT5 8518 TIP3 H1 HT 0.417 1.008 0 + 34003 WT5 8518 TIP3 H2 HT 0.417 1.008 0 + 34004 WT5 8520 TIP3 OH2 OT -0.834 15.9994 0 + 34005 WT5 8520 TIP3 H1 HT 0.417 1.008 0 + 34006 WT5 8520 TIP3 H2 HT 0.417 1.008 0 + 34007 WT5 8528 TIP3 OH2 OT -0.834 15.9994 0 + 34008 WT5 8528 TIP3 H1 HT 0.417 1.008 0 + 34009 WT5 8528 TIP3 H2 HT 0.417 1.008 0 + 34010 WT5 8534 TIP3 OH2 OT -0.834 15.9994 0 + 34011 WT5 8534 TIP3 H1 HT 0.417 1.008 0 + 34012 WT5 8534 TIP3 H2 HT 0.417 1.008 0 + 34013 WT5 8536 TIP3 OH2 OT -0.834 15.9994 0 + 34014 WT5 8536 TIP3 H1 HT 0.417 1.008 0 + 34015 WT5 8536 TIP3 H2 HT 0.417 1.008 0 + 34016 WT5 8537 TIP3 OH2 OT -0.834 15.9994 0 + 34017 WT5 8537 TIP3 H1 HT 0.417 1.008 0 + 34018 WT5 8537 TIP3 H2 HT 0.417 1.008 0 + 34019 WT5 8549 TIP3 OH2 OT -0.834 15.9994 0 + 34020 WT5 8549 TIP3 H1 HT 0.417 1.008 0 + 34021 WT5 8549 TIP3 H2 HT 0.417 1.008 0 + 34022 WT5 8551 TIP3 OH2 OT -0.834 15.9994 0 + 34023 WT5 8551 TIP3 H1 HT 0.417 1.008 0 + 34024 WT5 8551 TIP3 H2 HT 0.417 1.008 0 + 34025 WT5 8555 TIP3 OH2 OT -0.834 15.9994 0 + 34026 WT5 8555 TIP3 H1 HT 0.417 1.008 0 + 34027 WT5 8555 TIP3 H2 HT 0.417 1.008 0 + 34028 WT5 8556 TIP3 OH2 OT -0.834 15.9994 0 + 34029 WT5 8556 TIP3 H1 HT 0.417 1.008 0 + 34030 WT5 8556 TIP3 H2 HT 0.417 1.008 0 + 34031 WT5 8558 TIP3 OH2 OT -0.834 15.9994 0 + 34032 WT5 8558 TIP3 H1 HT 0.417 1.008 0 + 34033 WT5 8558 TIP3 H2 HT 0.417 1.008 0 + 34034 WT5 8560 TIP3 OH2 OT -0.834 15.9994 0 + 34035 WT5 8560 TIP3 H1 HT 0.417 1.008 0 + 34036 WT5 8560 TIP3 H2 HT 0.417 1.008 0 + 34037 WT5 8566 TIP3 OH2 OT -0.834 15.9994 0 + 34038 WT5 8566 TIP3 H1 HT 0.417 1.008 0 + 34039 WT5 8566 TIP3 H2 HT 0.417 1.008 0 + 34040 WT5 8567 TIP3 OH2 OT -0.834 15.9994 0 + 34041 WT5 8567 TIP3 H1 HT 0.417 1.008 0 + 34042 WT5 8567 TIP3 H2 HT 0.417 1.008 0 + 34043 WT5 8570 TIP3 OH2 OT -0.834 15.9994 0 + 34044 WT5 8570 TIP3 H1 HT 0.417 1.008 0 + 34045 WT5 8570 TIP3 H2 HT 0.417 1.008 0 + 34046 WT5 8574 TIP3 OH2 OT -0.834 15.9994 0 + 34047 WT5 8574 TIP3 H1 HT 0.417 1.008 0 + 34048 WT5 8574 TIP3 H2 HT 0.417 1.008 0 + 34049 WT5 8579 TIP3 OH2 OT -0.834 15.9994 0 + 34050 WT5 8579 TIP3 H1 HT 0.417 1.008 0 + 34051 WT5 8579 TIP3 H2 HT 0.417 1.008 0 + 34052 WT5 8585 TIP3 OH2 OT -0.834 15.9994 0 + 34053 WT5 8585 TIP3 H1 HT 0.417 1.008 0 + 34054 WT5 8585 TIP3 H2 HT 0.417 1.008 0 + 34055 WT5 8600 TIP3 OH2 OT -0.834 15.9994 0 + 34056 WT5 8600 TIP3 H1 HT 0.417 1.008 0 + 34057 WT5 8600 TIP3 H2 HT 0.417 1.008 0 + 34058 WT5 8607 TIP3 OH2 OT -0.834 15.9994 0 + 34059 WT5 8607 TIP3 H1 HT 0.417 1.008 0 + 34060 WT5 8607 TIP3 H2 HT 0.417 1.008 0 + 34061 WT5 8608 TIP3 OH2 OT -0.834 15.9994 0 + 34062 WT5 8608 TIP3 H1 HT 0.417 1.008 0 + 34063 WT5 8608 TIP3 H2 HT 0.417 1.008 0 + 34064 WT5 8622 TIP3 OH2 OT -0.834 15.9994 0 + 34065 WT5 8622 TIP3 H1 HT 0.417 1.008 0 + 34066 WT5 8622 TIP3 H2 HT 0.417 1.008 0 + 34067 WT5 8626 TIP3 OH2 OT -0.834 15.9994 0 + 34068 WT5 8626 TIP3 H1 HT 0.417 1.008 0 + 34069 WT5 8626 TIP3 H2 HT 0.417 1.008 0 + 34070 WT5 8628 TIP3 OH2 OT -0.834 15.9994 0 + 34071 WT5 8628 TIP3 H1 HT 0.417 1.008 0 + 34072 WT5 8628 TIP3 H2 HT 0.417 1.008 0 + 34073 WT5 8642 TIP3 OH2 OT -0.834 15.9994 0 + 34074 WT5 8642 TIP3 H1 HT 0.417 1.008 0 + 34075 WT5 8642 TIP3 H2 HT 0.417 1.008 0 + 34076 WT5 8645 TIP3 OH2 OT -0.834 15.9994 0 + 34077 WT5 8645 TIP3 H1 HT 0.417 1.008 0 + 34078 WT5 8645 TIP3 H2 HT 0.417 1.008 0 + 34079 WT5 8653 TIP3 OH2 OT -0.834 15.9994 0 + 34080 WT5 8653 TIP3 H1 HT 0.417 1.008 0 + 34081 WT5 8653 TIP3 H2 HT 0.417 1.008 0 + 34082 WT5 8658 TIP3 OH2 OT -0.834 15.9994 0 + 34083 WT5 8658 TIP3 H1 HT 0.417 1.008 0 + 34084 WT5 8658 TIP3 H2 HT 0.417 1.008 0 + 34085 WT5 8661 TIP3 OH2 OT -0.834 15.9994 0 + 34086 WT5 8661 TIP3 H1 HT 0.417 1.008 0 + 34087 WT5 8661 TIP3 H2 HT 0.417 1.008 0 + 34088 WT5 8662 TIP3 OH2 OT -0.834 15.9994 0 + 34089 WT5 8662 TIP3 H1 HT 0.417 1.008 0 + 34090 WT5 8662 TIP3 H2 HT 0.417 1.008 0 + 34091 WT5 8666 TIP3 OH2 OT -0.834 15.9994 0 + 34092 WT5 8666 TIP3 H1 HT 0.417 1.008 0 + 34093 WT5 8666 TIP3 H2 HT 0.417 1.008 0 + 34094 WT5 8675 TIP3 OH2 OT -0.834 15.9994 0 + 34095 WT5 8675 TIP3 H1 HT 0.417 1.008 0 + 34096 WT5 8675 TIP3 H2 HT 0.417 1.008 0 + 34097 WT5 8679 TIP3 OH2 OT -0.834 15.9994 0 + 34098 WT5 8679 TIP3 H1 HT 0.417 1.008 0 + 34099 WT5 8679 TIP3 H2 HT 0.417 1.008 0 + 34100 WT5 8680 TIP3 OH2 OT -0.834 15.9994 0 + 34101 WT5 8680 TIP3 H1 HT 0.417 1.008 0 + 34102 WT5 8680 TIP3 H2 HT 0.417 1.008 0 + 34103 WT5 8683 TIP3 OH2 OT -0.834 15.9994 0 + 34104 WT5 8683 TIP3 H1 HT 0.417 1.008 0 + 34105 WT5 8683 TIP3 H2 HT 0.417 1.008 0 + 34106 WT5 8687 TIP3 OH2 OT -0.834 15.9994 0 + 34107 WT5 8687 TIP3 H1 HT 0.417 1.008 0 + 34108 WT5 8687 TIP3 H2 HT 0.417 1.008 0 + 34109 WT5 8688 TIP3 OH2 OT -0.834 15.9994 0 + 34110 WT5 8688 TIP3 H1 HT 0.417 1.008 0 + 34111 WT5 8688 TIP3 H2 HT 0.417 1.008 0 + 34112 WT5 8691 TIP3 OH2 OT -0.834 15.9994 0 + 34113 WT5 8691 TIP3 H1 HT 0.417 1.008 0 + 34114 WT5 8691 TIP3 H2 HT 0.417 1.008 0 + 34115 WT5 8695 TIP3 OH2 OT -0.834 15.9994 0 + 34116 WT5 8695 TIP3 H1 HT 0.417 1.008 0 + 34117 WT5 8695 TIP3 H2 HT 0.417 1.008 0 + 34118 WT5 8699 TIP3 OH2 OT -0.834 15.9994 0 + 34119 WT5 8699 TIP3 H1 HT 0.417 1.008 0 + 34120 WT5 8699 TIP3 H2 HT 0.417 1.008 0 + 34121 WT5 8701 TIP3 OH2 OT -0.834 15.9994 0 + 34122 WT5 8701 TIP3 H1 HT 0.417 1.008 0 + 34123 WT5 8701 TIP3 H2 HT 0.417 1.008 0 + 34124 WT5 8711 TIP3 OH2 OT -0.834 15.9994 0 + 34125 WT5 8711 TIP3 H1 HT 0.417 1.008 0 + 34126 WT5 8711 TIP3 H2 HT 0.417 1.008 0 + 34127 WT5 8713 TIP3 OH2 OT -0.834 15.9994 0 + 34128 WT5 8713 TIP3 H1 HT 0.417 1.008 0 + 34129 WT5 8713 TIP3 H2 HT 0.417 1.008 0 + 34130 WT5 8721 TIP3 OH2 OT -0.834 15.9994 0 + 34131 WT5 8721 TIP3 H1 HT 0.417 1.008 0 + 34132 WT5 8721 TIP3 H2 HT 0.417 1.008 0 + 34133 WT5 8722 TIP3 OH2 OT -0.834 15.9994 0 + 34134 WT5 8722 TIP3 H1 HT 0.417 1.008 0 + 34135 WT5 8722 TIP3 H2 HT 0.417 1.008 0 + 34136 WT5 8723 TIP3 OH2 OT -0.834 15.9994 0 + 34137 WT5 8723 TIP3 H1 HT 0.417 1.008 0 + 34138 WT5 8723 TIP3 H2 HT 0.417 1.008 0 + 34139 WT5 8732 TIP3 OH2 OT -0.834 15.9994 0 + 34140 WT5 8732 TIP3 H1 HT 0.417 1.008 0 + 34141 WT5 8732 TIP3 H2 HT 0.417 1.008 0 + 34142 WT5 8748 TIP3 OH2 OT -0.834 15.9994 0 + 34143 WT5 8748 TIP3 H1 HT 0.417 1.008 0 + 34144 WT5 8748 TIP3 H2 HT 0.417 1.008 0 + 34145 WT5 8774 TIP3 OH2 OT -0.834 15.9994 0 + 34146 WT5 8774 TIP3 H1 HT 0.417 1.008 0 + 34147 WT5 8774 TIP3 H2 HT 0.417 1.008 0 + 34148 WT5 8780 TIP3 OH2 OT -0.834 15.9994 0 + 34149 WT5 8780 TIP3 H1 HT 0.417 1.008 0 + 34150 WT5 8780 TIP3 H2 HT 0.417 1.008 0 + 34151 WT5 8791 TIP3 OH2 OT -0.834 15.9994 0 + 34152 WT5 8791 TIP3 H1 HT 0.417 1.008 0 + 34153 WT5 8791 TIP3 H2 HT 0.417 1.008 0 + 34154 WT5 8794 TIP3 OH2 OT -0.834 15.9994 0 + 34155 WT5 8794 TIP3 H1 HT 0.417 1.008 0 + 34156 WT5 8794 TIP3 H2 HT 0.417 1.008 0 + 34157 WT5 8798 TIP3 OH2 OT -0.834 15.9994 0 + 34158 WT5 8798 TIP3 H1 HT 0.417 1.008 0 + 34159 WT5 8798 TIP3 H2 HT 0.417 1.008 0 + 34160 WT5 8800 TIP3 OH2 OT -0.834 15.9994 0 + 34161 WT5 8800 TIP3 H1 HT 0.417 1.008 0 + 34162 WT5 8800 TIP3 H2 HT 0.417 1.008 0 + 34163 WT5 8809 TIP3 OH2 OT -0.834 15.9994 0 + 34164 WT5 8809 TIP3 H1 HT 0.417 1.008 0 + 34165 WT5 8809 TIP3 H2 HT 0.417 1.008 0 + 34166 WT5 8813 TIP3 OH2 OT -0.834 15.9994 0 + 34167 WT5 8813 TIP3 H1 HT 0.417 1.008 0 + 34168 WT5 8813 TIP3 H2 HT 0.417 1.008 0 + 34169 WT5 8822 TIP3 OH2 OT -0.834 15.9994 0 + 34170 WT5 8822 TIP3 H1 HT 0.417 1.008 0 + 34171 WT5 8822 TIP3 H2 HT 0.417 1.008 0 + 34172 WT5 8824 TIP3 OH2 OT -0.834 15.9994 0 + 34173 WT5 8824 TIP3 H1 HT 0.417 1.008 0 + 34174 WT5 8824 TIP3 H2 HT 0.417 1.008 0 + 34175 WT5 8829 TIP3 OH2 OT -0.834 15.9994 0 + 34176 WT5 8829 TIP3 H1 HT 0.417 1.008 0 + 34177 WT5 8829 TIP3 H2 HT 0.417 1.008 0 + 34178 WT5 8833 TIP3 OH2 OT -0.834 15.9994 0 + 34179 WT5 8833 TIP3 H1 HT 0.417 1.008 0 + 34180 WT5 8833 TIP3 H2 HT 0.417 1.008 0 + 34181 WT5 8836 TIP3 OH2 OT -0.834 15.9994 0 + 34182 WT5 8836 TIP3 H1 HT 0.417 1.008 0 + 34183 WT5 8836 TIP3 H2 HT 0.417 1.008 0 + 34184 WT5 8841 TIP3 OH2 OT -0.834 15.9994 0 + 34185 WT5 8841 TIP3 H1 HT 0.417 1.008 0 + 34186 WT5 8841 TIP3 H2 HT 0.417 1.008 0 + 34187 WT5 8845 TIP3 OH2 OT -0.834 15.9994 0 + 34188 WT5 8845 TIP3 H1 HT 0.417 1.008 0 + 34189 WT5 8845 TIP3 H2 HT 0.417 1.008 0 + 34190 WT5 8851 TIP3 OH2 OT -0.834 15.9994 0 + 34191 WT5 8851 TIP3 H1 HT 0.417 1.008 0 + 34192 WT5 8851 TIP3 H2 HT 0.417 1.008 0 + 34193 WT5 8855 TIP3 OH2 OT -0.834 15.9994 0 + 34194 WT5 8855 TIP3 H1 HT 0.417 1.008 0 + 34195 WT5 8855 TIP3 H2 HT 0.417 1.008 0 + 34196 WT5 8860 TIP3 OH2 OT -0.834 15.9994 0 + 34197 WT5 8860 TIP3 H1 HT 0.417 1.008 0 + 34198 WT5 8860 TIP3 H2 HT 0.417 1.008 0 + 34199 WT5 8864 TIP3 OH2 OT -0.834 15.9994 0 + 34200 WT5 8864 TIP3 H1 HT 0.417 1.008 0 + 34201 WT5 8864 TIP3 H2 HT 0.417 1.008 0 + 34202 WT5 8869 TIP3 OH2 OT -0.834 15.9994 0 + 34203 WT5 8869 TIP3 H1 HT 0.417 1.008 0 + 34204 WT5 8869 TIP3 H2 HT 0.417 1.008 0 + 34205 WT5 8870 TIP3 OH2 OT -0.834 15.9994 0 + 34206 WT5 8870 TIP3 H1 HT 0.417 1.008 0 + 34207 WT5 8870 TIP3 H2 HT 0.417 1.008 0 + 34208 WT5 8872 TIP3 OH2 OT -0.834 15.9994 0 + 34209 WT5 8872 TIP3 H1 HT 0.417 1.008 0 + 34210 WT5 8872 TIP3 H2 HT 0.417 1.008 0 + 34211 WT5 8876 TIP3 OH2 OT -0.834 15.9994 0 + 34212 WT5 8876 TIP3 H1 HT 0.417 1.008 0 + 34213 WT5 8876 TIP3 H2 HT 0.417 1.008 0 + 34214 WT5 8877 TIP3 OH2 OT -0.834 15.9994 0 + 34215 WT5 8877 TIP3 H1 HT 0.417 1.008 0 + 34216 WT5 8877 TIP3 H2 HT 0.417 1.008 0 + 34217 WT5 8879 TIP3 OH2 OT -0.834 15.9994 0 + 34218 WT5 8879 TIP3 H1 HT 0.417 1.008 0 + 34219 WT5 8879 TIP3 H2 HT 0.417 1.008 0 + 34220 WT5 8890 TIP3 OH2 OT -0.834 15.9994 0 + 34221 WT5 8890 TIP3 H1 HT 0.417 1.008 0 + 34222 WT5 8890 TIP3 H2 HT 0.417 1.008 0 + 34223 WT5 8892 TIP3 OH2 OT -0.834 15.9994 0 + 34224 WT5 8892 TIP3 H1 HT 0.417 1.008 0 + 34225 WT5 8892 TIP3 H2 HT 0.417 1.008 0 + 34226 WT5 8893 TIP3 OH2 OT -0.834 15.9994 0 + 34227 WT5 8893 TIP3 H1 HT 0.417 1.008 0 + 34228 WT5 8893 TIP3 H2 HT 0.417 1.008 0 + 34229 WT5 8894 TIP3 OH2 OT -0.834 15.9994 0 + 34230 WT5 8894 TIP3 H1 HT 0.417 1.008 0 + 34231 WT5 8894 TIP3 H2 HT 0.417 1.008 0 + 34232 WT5 8895 TIP3 OH2 OT -0.834 15.9994 0 + 34233 WT5 8895 TIP3 H1 HT 0.417 1.008 0 + 34234 WT5 8895 TIP3 H2 HT 0.417 1.008 0 + 34235 WT5 8902 TIP3 OH2 OT -0.834 15.9994 0 + 34236 WT5 8902 TIP3 H1 HT 0.417 1.008 0 + 34237 WT5 8902 TIP3 H2 HT 0.417 1.008 0 + 34238 WT5 8904 TIP3 OH2 OT -0.834 15.9994 0 + 34239 WT5 8904 TIP3 H1 HT 0.417 1.008 0 + 34240 WT5 8904 TIP3 H2 HT 0.417 1.008 0 + 34241 WT5 8920 TIP3 OH2 OT -0.834 15.9994 0 + 34242 WT5 8920 TIP3 H1 HT 0.417 1.008 0 + 34243 WT5 8920 TIP3 H2 HT 0.417 1.008 0 + 34244 WT5 8927 TIP3 OH2 OT -0.834 15.9994 0 + 34245 WT5 8927 TIP3 H1 HT 0.417 1.008 0 + 34246 WT5 8927 TIP3 H2 HT 0.417 1.008 0 + 34247 WT5 8928 TIP3 OH2 OT -0.834 15.9994 0 + 34248 WT5 8928 TIP3 H1 HT 0.417 1.008 0 + 34249 WT5 8928 TIP3 H2 HT 0.417 1.008 0 + 34250 WT5 8931 TIP3 OH2 OT -0.834 15.9994 0 + 34251 WT5 8931 TIP3 H1 HT 0.417 1.008 0 + 34252 WT5 8931 TIP3 H2 HT 0.417 1.008 0 + 34253 WT5 8935 TIP3 OH2 OT -0.834 15.9994 0 + 34254 WT5 8935 TIP3 H1 HT 0.417 1.008 0 + 34255 WT5 8935 TIP3 H2 HT 0.417 1.008 0 + 34256 WT5 8937 TIP3 OH2 OT -0.834 15.9994 0 + 34257 WT5 8937 TIP3 H1 HT 0.417 1.008 0 + 34258 WT5 8937 TIP3 H2 HT 0.417 1.008 0 + 34259 WT5 8938 TIP3 OH2 OT -0.834 15.9994 0 + 34260 WT5 8938 TIP3 H1 HT 0.417 1.008 0 + 34261 WT5 8938 TIP3 H2 HT 0.417 1.008 0 + 34262 WT5 8939 TIP3 OH2 OT -0.834 15.9994 0 + 34263 WT5 8939 TIP3 H1 HT 0.417 1.008 0 + 34264 WT5 8939 TIP3 H2 HT 0.417 1.008 0 + 34265 WT5 8942 TIP3 OH2 OT -0.834 15.9994 0 + 34266 WT5 8942 TIP3 H1 HT 0.417 1.008 0 + 34267 WT5 8942 TIP3 H2 HT 0.417 1.008 0 + 34268 WT5 8956 TIP3 OH2 OT -0.834 15.9994 0 + 34269 WT5 8956 TIP3 H1 HT 0.417 1.008 0 + 34270 WT5 8956 TIP3 H2 HT 0.417 1.008 0 + 34271 WT5 8959 TIP3 OH2 OT -0.834 15.9994 0 + 34272 WT5 8959 TIP3 H1 HT 0.417 1.008 0 + 34273 WT5 8959 TIP3 H2 HT 0.417 1.008 0 + 34274 WT5 8960 TIP3 OH2 OT -0.834 15.9994 0 + 34275 WT5 8960 TIP3 H1 HT 0.417 1.008 0 + 34276 WT5 8960 TIP3 H2 HT 0.417 1.008 0 + 34277 WT5 8964 TIP3 OH2 OT -0.834 15.9994 0 + 34278 WT5 8964 TIP3 H1 HT 0.417 1.008 0 + 34279 WT5 8964 TIP3 H2 HT 0.417 1.008 0 + 34280 WT5 8972 TIP3 OH2 OT -0.834 15.9994 0 + 34281 WT5 8972 TIP3 H1 HT 0.417 1.008 0 + 34282 WT5 8972 TIP3 H2 HT 0.417 1.008 0 + 34283 WT5 8973 TIP3 OH2 OT -0.834 15.9994 0 + 34284 WT5 8973 TIP3 H1 HT 0.417 1.008 0 + 34285 WT5 8973 TIP3 H2 HT 0.417 1.008 0 + 34286 WT5 8977 TIP3 OH2 OT -0.834 15.9994 0 + 34287 WT5 8977 TIP3 H1 HT 0.417 1.008 0 + 34288 WT5 8977 TIP3 H2 HT 0.417 1.008 0 + 34289 WT5 8982 TIP3 OH2 OT -0.834 15.9994 0 + 34290 WT5 8982 TIP3 H1 HT 0.417 1.008 0 + 34291 WT5 8982 TIP3 H2 HT 0.417 1.008 0 + 34292 WT5 8984 TIP3 OH2 OT -0.834 15.9994 0 + 34293 WT5 8984 TIP3 H1 HT 0.417 1.008 0 + 34294 WT5 8984 TIP3 H2 HT 0.417 1.008 0 + 34295 WT5 8988 TIP3 OH2 OT -0.834 15.9994 0 + 34296 WT5 8988 TIP3 H1 HT 0.417 1.008 0 + 34297 WT5 8988 TIP3 H2 HT 0.417 1.008 0 + 34298 WT5 9005 TIP3 OH2 OT -0.834 15.9994 0 + 34299 WT5 9005 TIP3 H1 HT 0.417 1.008 0 + 34300 WT5 9005 TIP3 H2 HT 0.417 1.008 0 + 34301 WT5 9012 TIP3 OH2 OT -0.834 15.9994 0 + 34302 WT5 9012 TIP3 H1 HT 0.417 1.008 0 + 34303 WT5 9012 TIP3 H2 HT 0.417 1.008 0 + 34304 WT5 9017 TIP3 OH2 OT -0.834 15.9994 0 + 34305 WT5 9017 TIP3 H1 HT 0.417 1.008 0 + 34306 WT5 9017 TIP3 H2 HT 0.417 1.008 0 + 34307 WT5 9022 TIP3 OH2 OT -0.834 15.9994 0 + 34308 WT5 9022 TIP3 H1 HT 0.417 1.008 0 + 34309 WT5 9022 TIP3 H2 HT 0.417 1.008 0 + 34310 WT5 9029 TIP3 OH2 OT -0.834 15.9994 0 + 34311 WT5 9029 TIP3 H1 HT 0.417 1.008 0 + 34312 WT5 9029 TIP3 H2 HT 0.417 1.008 0 + 34313 WT5 9035 TIP3 OH2 OT -0.834 15.9994 0 + 34314 WT5 9035 TIP3 H1 HT 0.417 1.008 0 + 34315 WT5 9035 TIP3 H2 HT 0.417 1.008 0 + 34316 WT5 9047 TIP3 OH2 OT -0.834 15.9994 0 + 34317 WT5 9047 TIP3 H1 HT 0.417 1.008 0 + 34318 WT5 9047 TIP3 H2 HT 0.417 1.008 0 + 34319 WT5 9049 TIP3 OH2 OT -0.834 15.9994 0 + 34320 WT5 9049 TIP3 H1 HT 0.417 1.008 0 + 34321 WT5 9049 TIP3 H2 HT 0.417 1.008 0 + 34322 WT5 9055 TIP3 OH2 OT -0.834 15.9994 0 + 34323 WT5 9055 TIP3 H1 HT 0.417 1.008 0 + 34324 WT5 9055 TIP3 H2 HT 0.417 1.008 0 + 34325 WT5 9058 TIP3 OH2 OT -0.834 15.9994 0 + 34326 WT5 9058 TIP3 H1 HT 0.417 1.008 0 + 34327 WT5 9058 TIP3 H2 HT 0.417 1.008 0 + 34328 WT5 9063 TIP3 OH2 OT -0.834 15.9994 0 + 34329 WT5 9063 TIP3 H1 HT 0.417 1.008 0 + 34330 WT5 9063 TIP3 H2 HT 0.417 1.008 0 + 34331 WT5 9064 TIP3 OH2 OT -0.834 15.9994 0 + 34332 WT5 9064 TIP3 H1 HT 0.417 1.008 0 + 34333 WT5 9064 TIP3 H2 HT 0.417 1.008 0 + 34334 WT5 9068 TIP3 OH2 OT -0.834 15.9994 0 + 34335 WT5 9068 TIP3 H1 HT 0.417 1.008 0 + 34336 WT5 9068 TIP3 H2 HT 0.417 1.008 0 + 34337 WT5 9071 TIP3 OH2 OT -0.834 15.9994 0 + 34338 WT5 9071 TIP3 H1 HT 0.417 1.008 0 + 34339 WT5 9071 TIP3 H2 HT 0.417 1.008 0 + 34340 WT5 9073 TIP3 OH2 OT -0.834 15.9994 0 + 34341 WT5 9073 TIP3 H1 HT 0.417 1.008 0 + 34342 WT5 9073 TIP3 H2 HT 0.417 1.008 0 + 34343 WT5 9077 TIP3 OH2 OT -0.834 15.9994 0 + 34344 WT5 9077 TIP3 H1 HT 0.417 1.008 0 + 34345 WT5 9077 TIP3 H2 HT 0.417 1.008 0 + 34346 WT5 9085 TIP3 OH2 OT -0.834 15.9994 0 + 34347 WT5 9085 TIP3 H1 HT 0.417 1.008 0 + 34348 WT5 9085 TIP3 H2 HT 0.417 1.008 0 + 34349 WT5 9091 TIP3 OH2 OT -0.834 15.9994 0 + 34350 WT5 9091 TIP3 H1 HT 0.417 1.008 0 + 34351 WT5 9091 TIP3 H2 HT 0.417 1.008 0 + 34352 WT5 9096 TIP3 OH2 OT -0.834 15.9994 0 + 34353 WT5 9096 TIP3 H1 HT 0.417 1.008 0 + 34354 WT5 9096 TIP3 H2 HT 0.417 1.008 0 + 34355 WT5 9097 TIP3 OH2 OT -0.834 15.9994 0 + 34356 WT5 9097 TIP3 H1 HT 0.417 1.008 0 + 34357 WT5 9097 TIP3 H2 HT 0.417 1.008 0 + 34358 WT5 9102 TIP3 OH2 OT -0.834 15.9994 0 + 34359 WT5 9102 TIP3 H1 HT 0.417 1.008 0 + 34360 WT5 9102 TIP3 H2 HT 0.417 1.008 0 + 34361 WT5 9115 TIP3 OH2 OT -0.834 15.9994 0 + 34362 WT5 9115 TIP3 H1 HT 0.417 1.008 0 + 34363 WT5 9115 TIP3 H2 HT 0.417 1.008 0 + 34364 WT5 9116 TIP3 OH2 OT -0.834 15.9994 0 + 34365 WT5 9116 TIP3 H1 HT 0.417 1.008 0 + 34366 WT5 9116 TIP3 H2 HT 0.417 1.008 0 + 34367 WT5 9118 TIP3 OH2 OT -0.834 15.9994 0 + 34368 WT5 9118 TIP3 H1 HT 0.417 1.008 0 + 34369 WT5 9118 TIP3 H2 HT 0.417 1.008 0 + 34370 WT5 9124 TIP3 OH2 OT -0.834 15.9994 0 + 34371 WT5 9124 TIP3 H1 HT 0.417 1.008 0 + 34372 WT5 9124 TIP3 H2 HT 0.417 1.008 0 + 34373 WT5 9125 TIP3 OH2 OT -0.834 15.9994 0 + 34374 WT5 9125 TIP3 H1 HT 0.417 1.008 0 + 34375 WT5 9125 TIP3 H2 HT 0.417 1.008 0 + 34376 WT5 9133 TIP3 OH2 OT -0.834 15.9994 0 + 34377 WT5 9133 TIP3 H1 HT 0.417 1.008 0 + 34378 WT5 9133 TIP3 H2 HT 0.417 1.008 0 + 34379 WT5 9143 TIP3 OH2 OT -0.834 15.9994 0 + 34380 WT5 9143 TIP3 H1 HT 0.417 1.008 0 + 34381 WT5 9143 TIP3 H2 HT 0.417 1.008 0 + 34382 WT5 9144 TIP3 OH2 OT -0.834 15.9994 0 + 34383 WT5 9144 TIP3 H1 HT 0.417 1.008 0 + 34384 WT5 9144 TIP3 H2 HT 0.417 1.008 0 + 34385 WT5 9157 TIP3 OH2 OT -0.834 15.9994 0 + 34386 WT5 9157 TIP3 H1 HT 0.417 1.008 0 + 34387 WT5 9157 TIP3 H2 HT 0.417 1.008 0 + 34388 WT5 9158 TIP3 OH2 OT -0.834 15.9994 0 + 34389 WT5 9158 TIP3 H1 HT 0.417 1.008 0 + 34390 WT5 9158 TIP3 H2 HT 0.417 1.008 0 + 34391 WT5 9161 TIP3 OH2 OT -0.834 15.9994 0 + 34392 WT5 9161 TIP3 H1 HT 0.417 1.008 0 + 34393 WT5 9161 TIP3 H2 HT 0.417 1.008 0 + 34394 WT5 9162 TIP3 OH2 OT -0.834 15.9994 0 + 34395 WT5 9162 TIP3 H1 HT 0.417 1.008 0 + 34396 WT5 9162 TIP3 H2 HT 0.417 1.008 0 + 34397 WT5 9171 TIP3 OH2 OT -0.834 15.9994 0 + 34398 WT5 9171 TIP3 H1 HT 0.417 1.008 0 + 34399 WT5 9171 TIP3 H2 HT 0.417 1.008 0 + 34400 WT5 9178 TIP3 OH2 OT -0.834 15.9994 0 + 34401 WT5 9178 TIP3 H1 HT 0.417 1.008 0 + 34402 WT5 9178 TIP3 H2 HT 0.417 1.008 0 + 34403 WT5 9179 TIP3 OH2 OT -0.834 15.9994 0 + 34404 WT5 9179 TIP3 H1 HT 0.417 1.008 0 + 34405 WT5 9179 TIP3 H2 HT 0.417 1.008 0 + 34406 WT5 9182 TIP3 OH2 OT -0.834 15.9994 0 + 34407 WT5 9182 TIP3 H1 HT 0.417 1.008 0 + 34408 WT5 9182 TIP3 H2 HT 0.417 1.008 0 + 34409 WT5 9183 TIP3 OH2 OT -0.834 15.9994 0 + 34410 WT5 9183 TIP3 H1 HT 0.417 1.008 0 + 34411 WT5 9183 TIP3 H2 HT 0.417 1.008 0 + 34412 WT5 9184 TIP3 OH2 OT -0.834 15.9994 0 + 34413 WT5 9184 TIP3 H1 HT 0.417 1.008 0 + 34414 WT5 9184 TIP3 H2 HT 0.417 1.008 0 + 34415 WT5 9188 TIP3 OH2 OT -0.834 15.9994 0 + 34416 WT5 9188 TIP3 H1 HT 0.417 1.008 0 + 34417 WT5 9188 TIP3 H2 HT 0.417 1.008 0 + 34418 WT5 9189 TIP3 OH2 OT -0.834 15.9994 0 + 34419 WT5 9189 TIP3 H1 HT 0.417 1.008 0 + 34420 WT5 9189 TIP3 H2 HT 0.417 1.008 0 + 34421 WT5 9198 TIP3 OH2 OT -0.834 15.9994 0 + 34422 WT5 9198 TIP3 H1 HT 0.417 1.008 0 + 34423 WT5 9198 TIP3 H2 HT 0.417 1.008 0 + 34424 WT5 9211 TIP3 OH2 OT -0.834 15.9994 0 + 34425 WT5 9211 TIP3 H1 HT 0.417 1.008 0 + 34426 WT5 9211 TIP3 H2 HT 0.417 1.008 0 + 34427 WT5 9212 TIP3 OH2 OT -0.834 15.9994 0 + 34428 WT5 9212 TIP3 H1 HT 0.417 1.008 0 + 34429 WT5 9212 TIP3 H2 HT 0.417 1.008 0 + 34430 WT5 9218 TIP3 OH2 OT -0.834 15.9994 0 + 34431 WT5 9218 TIP3 H1 HT 0.417 1.008 0 + 34432 WT5 9218 TIP3 H2 HT 0.417 1.008 0 + 34433 WT5 9223 TIP3 OH2 OT -0.834 15.9994 0 + 34434 WT5 9223 TIP3 H1 HT 0.417 1.008 0 + 34435 WT5 9223 TIP3 H2 HT 0.417 1.008 0 + 34436 WT5 9225 TIP3 OH2 OT -0.834 15.9994 0 + 34437 WT5 9225 TIP3 H1 HT 0.417 1.008 0 + 34438 WT5 9225 TIP3 H2 HT 0.417 1.008 0 + 34439 WT5 9227 TIP3 OH2 OT -0.834 15.9994 0 + 34440 WT5 9227 TIP3 H1 HT 0.417 1.008 0 + 34441 WT5 9227 TIP3 H2 HT 0.417 1.008 0 + 34442 WT5 9228 TIP3 OH2 OT -0.834 15.9994 0 + 34443 WT5 9228 TIP3 H1 HT 0.417 1.008 0 + 34444 WT5 9228 TIP3 H2 HT 0.417 1.008 0 + 34445 WT5 9254 TIP3 OH2 OT -0.834 15.9994 0 + 34446 WT5 9254 TIP3 H1 HT 0.417 1.008 0 + 34447 WT5 9254 TIP3 H2 HT 0.417 1.008 0 + 34448 WT5 9256 TIP3 OH2 OT -0.834 15.9994 0 + 34449 WT5 9256 TIP3 H1 HT 0.417 1.008 0 + 34450 WT5 9256 TIP3 H2 HT 0.417 1.008 0 + 34451 WT5 9259 TIP3 OH2 OT -0.834 15.9994 0 + 34452 WT5 9259 TIP3 H1 HT 0.417 1.008 0 + 34453 WT5 9259 TIP3 H2 HT 0.417 1.008 0 + 34454 WT6 2 TIP3 OH2 OT -0.834 15.9994 0 + 34455 WT6 2 TIP3 H1 HT 0.417 1.008 0 + 34456 WT6 2 TIP3 H2 HT 0.417 1.008 0 + 34457 WT6 40 TIP3 OH2 OT -0.834 15.9994 0 + 34458 WT6 40 TIP3 H1 HT 0.417 1.008 0 + 34459 WT6 40 TIP3 H2 HT 0.417 1.008 0 + 34460 WT6 44 TIP3 OH2 OT -0.834 15.9994 0 + 34461 WT6 44 TIP3 H1 HT 0.417 1.008 0 + 34462 WT6 44 TIP3 H2 HT 0.417 1.008 0 + 34463 WT6 87 TIP3 OH2 OT -0.834 15.9994 0 + 34464 WT6 87 TIP3 H1 HT 0.417 1.008 0 + 34465 WT6 87 TIP3 H2 HT 0.417 1.008 0 + 34466 WT6 149 TIP3 OH2 OT -0.834 15.9994 0 + 34467 WT6 149 TIP3 H1 HT 0.417 1.008 0 + 34468 WT6 149 TIP3 H2 HT 0.417 1.008 0 + 34469 WT6 167 TIP3 OH2 OT -0.834 15.9994 0 + 34470 WT6 167 TIP3 H1 HT 0.417 1.008 0 + 34471 WT6 167 TIP3 H2 HT 0.417 1.008 0 + 34472 WT6 174 TIP3 OH2 OT -0.834 15.9994 0 + 34473 WT6 174 TIP3 H1 HT 0.417 1.008 0 + 34474 WT6 174 TIP3 H2 HT 0.417 1.008 0 + 34475 WT6 189 TIP3 OH2 OT -0.834 15.9994 0 + 34476 WT6 189 TIP3 H1 HT 0.417 1.008 0 + 34477 WT6 189 TIP3 H2 HT 0.417 1.008 0 + 34478 WT6 191 TIP3 OH2 OT -0.834 15.9994 0 + 34479 WT6 191 TIP3 H1 HT 0.417 1.008 0 + 34480 WT6 191 TIP3 H2 HT 0.417 1.008 0 + 34481 WT6 237 TIP3 OH2 OT -0.834 15.9994 0 + 34482 WT6 237 TIP3 H1 HT 0.417 1.008 0 + 34483 WT6 237 TIP3 H2 HT 0.417 1.008 0 + 34484 WT6 344 TIP3 OH2 OT -0.834 15.9994 0 + 34485 WT6 344 TIP3 H1 HT 0.417 1.008 0 + 34486 WT6 344 TIP3 H2 HT 0.417 1.008 0 + 34487 WT6 416 TIP3 OH2 OT -0.834 15.9994 0 + 34488 WT6 416 TIP3 H1 HT 0.417 1.008 0 + 34489 WT6 416 TIP3 H2 HT 0.417 1.008 0 + 34490 WT6 425 TIP3 OH2 OT -0.834 15.9994 0 + 34491 WT6 425 TIP3 H1 HT 0.417 1.008 0 + 34492 WT6 425 TIP3 H2 HT 0.417 1.008 0 + 34493 WT6 460 TIP3 OH2 OT -0.834 15.9994 0 + 34494 WT6 460 TIP3 H1 HT 0.417 1.008 0 + 34495 WT6 460 TIP3 H2 HT 0.417 1.008 0 + 34496 WT6 543 TIP3 OH2 OT -0.834 15.9994 0 + 34497 WT6 543 TIP3 H1 HT 0.417 1.008 0 + 34498 WT6 543 TIP3 H2 HT 0.417 1.008 0 + 34499 WT6 548 TIP3 OH2 OT -0.834 15.9994 0 + 34500 WT6 548 TIP3 H1 HT 0.417 1.008 0 + 34501 WT6 548 TIP3 H2 HT 0.417 1.008 0 + 34502 WT6 562 TIP3 OH2 OT -0.834 15.9994 0 + 34503 WT6 562 TIP3 H1 HT 0.417 1.008 0 + 34504 WT6 562 TIP3 H2 HT 0.417 1.008 0 + 34505 WT6 575 TIP3 OH2 OT -0.834 15.9994 0 + 34506 WT6 575 TIP3 H1 HT 0.417 1.008 0 + 34507 WT6 575 TIP3 H2 HT 0.417 1.008 0 + 34508 WT6 584 TIP3 OH2 OT -0.834 15.9994 0 + 34509 WT6 584 TIP3 H1 HT 0.417 1.008 0 + 34510 WT6 584 TIP3 H2 HT 0.417 1.008 0 + 34511 WT6 674 TIP3 OH2 OT -0.834 15.9994 0 + 34512 WT6 674 TIP3 H1 HT 0.417 1.008 0 + 34513 WT6 674 TIP3 H2 HT 0.417 1.008 0 + 34514 WT6 738 TIP3 OH2 OT -0.834 15.9994 0 + 34515 WT6 738 TIP3 H1 HT 0.417 1.008 0 + 34516 WT6 738 TIP3 H2 HT 0.417 1.008 0 + 34517 WT6 746 TIP3 OH2 OT -0.834 15.9994 0 + 34518 WT6 746 TIP3 H1 HT 0.417 1.008 0 + 34519 WT6 746 TIP3 H2 HT 0.417 1.008 0 + 34520 WT6 846 TIP3 OH2 OT -0.834 15.9994 0 + 34521 WT6 846 TIP3 H1 HT 0.417 1.008 0 + 34522 WT6 846 TIP3 H2 HT 0.417 1.008 0 + 34523 WT6 987 TIP3 OH2 OT -0.834 15.9994 0 + 34524 WT6 987 TIP3 H1 HT 0.417 1.008 0 + 34525 WT6 987 TIP3 H2 HT 0.417 1.008 0 + 34526 WT6 1011 TIP3 OH2 OT -0.834 15.9994 0 + 34527 WT6 1011 TIP3 H1 HT 0.417 1.008 0 + 34528 WT6 1011 TIP3 H2 HT 0.417 1.008 0 + 34529 WT6 1258 TIP3 OH2 OT -0.834 15.9994 0 + 34530 WT6 1258 TIP3 H1 HT 0.417 1.008 0 + 34531 WT6 1258 TIP3 H2 HT 0.417 1.008 0 + 34532 WT6 1285 TIP3 OH2 OT -0.834 15.9994 0 + 34533 WT6 1285 TIP3 H1 HT 0.417 1.008 0 + 34534 WT6 1285 TIP3 H2 HT 0.417 1.008 0 + 34535 WT6 1301 TIP3 OH2 OT -0.834 15.9994 0 + 34536 WT6 1301 TIP3 H1 HT 0.417 1.008 0 + 34537 WT6 1301 TIP3 H2 HT 0.417 1.008 0 + 34538 WT6 1345 TIP3 OH2 OT -0.834 15.9994 0 + 34539 WT6 1345 TIP3 H1 HT 0.417 1.008 0 + 34540 WT6 1345 TIP3 H2 HT 0.417 1.008 0 + 34541 WT6 1370 TIP3 OH2 OT -0.834 15.9994 0 + 34542 WT6 1370 TIP3 H1 HT 0.417 1.008 0 + 34543 WT6 1370 TIP3 H2 HT 0.417 1.008 0 + 34544 WT6 1387 TIP3 OH2 OT -0.834 15.9994 0 + 34545 WT6 1387 TIP3 H1 HT 0.417 1.008 0 + 34546 WT6 1387 TIP3 H2 HT 0.417 1.008 0 + 34547 WT6 1408 TIP3 OH2 OT -0.834 15.9994 0 + 34548 WT6 1408 TIP3 H1 HT 0.417 1.008 0 + 34549 WT6 1408 TIP3 H2 HT 0.417 1.008 0 + 34550 WT6 1429 TIP3 OH2 OT -0.834 15.9994 0 + 34551 WT6 1429 TIP3 H1 HT 0.417 1.008 0 + 34552 WT6 1429 TIP3 H2 HT 0.417 1.008 0 + 34553 WT6 1451 TIP3 OH2 OT -0.834 15.9994 0 + 34554 WT6 1451 TIP3 H1 HT 0.417 1.008 0 + 34555 WT6 1451 TIP3 H2 HT 0.417 1.008 0 + 34556 WT6 1466 TIP3 OH2 OT -0.834 15.9994 0 + 34557 WT6 1466 TIP3 H1 HT 0.417 1.008 0 + 34558 WT6 1466 TIP3 H2 HT 0.417 1.008 0 + 34559 WT6 1492 TIP3 OH2 OT -0.834 15.9994 0 + 34560 WT6 1492 TIP3 H1 HT 0.417 1.008 0 + 34561 WT6 1492 TIP3 H2 HT 0.417 1.008 0 + 34562 WT6 1573 TIP3 OH2 OT -0.834 15.9994 0 + 34563 WT6 1573 TIP3 H1 HT 0.417 1.008 0 + 34564 WT6 1573 TIP3 H2 HT 0.417 1.008 0 + 34565 WT6 1656 TIP3 OH2 OT -0.834 15.9994 0 + 34566 WT6 1656 TIP3 H1 HT 0.417 1.008 0 + 34567 WT6 1656 TIP3 H2 HT 0.417 1.008 0 + 34568 WT6 1725 TIP3 OH2 OT -0.834 15.9994 0 + 34569 WT6 1725 TIP3 H1 HT 0.417 1.008 0 + 34570 WT6 1725 TIP3 H2 HT 0.417 1.008 0 + 34571 WT6 1751 TIP3 OH2 OT -0.834 15.9994 0 + 34572 WT6 1751 TIP3 H1 HT 0.417 1.008 0 + 34573 WT6 1751 TIP3 H2 HT 0.417 1.008 0 + 34574 WT6 1764 TIP3 OH2 OT -0.834 15.9994 0 + 34575 WT6 1764 TIP3 H1 HT 0.417 1.008 0 + 34576 WT6 1764 TIP3 H2 HT 0.417 1.008 0 + 34577 WT6 1789 TIP3 OH2 OT -0.834 15.9994 0 + 34578 WT6 1789 TIP3 H1 HT 0.417 1.008 0 + 34579 WT6 1789 TIP3 H2 HT 0.417 1.008 0 + 34580 WT6 1849 TIP3 OH2 OT -0.834 15.9994 0 + 34581 WT6 1849 TIP3 H1 HT 0.417 1.008 0 + 34582 WT6 1849 TIP3 H2 HT 0.417 1.008 0 + 34583 WT6 1978 TIP3 OH2 OT -0.834 15.9994 0 + 34584 WT6 1978 TIP3 H1 HT 0.417 1.008 0 + 34585 WT6 1978 TIP3 H2 HT 0.417 1.008 0 + 34586 WT6 2270 TIP3 OH2 OT -0.834 15.9994 0 + 34587 WT6 2270 TIP3 H1 HT 0.417 1.008 0 + 34588 WT6 2270 TIP3 H2 HT 0.417 1.008 0 + 34589 WT6 2290 TIP3 OH2 OT -0.834 15.9994 0 + 34590 WT6 2290 TIP3 H1 HT 0.417 1.008 0 + 34591 WT6 2290 TIP3 H2 HT 0.417 1.008 0 + 34592 WT6 2395 TIP3 OH2 OT -0.834 15.9994 0 + 34593 WT6 2395 TIP3 H1 HT 0.417 1.008 0 + 34594 WT6 2395 TIP3 H2 HT 0.417 1.008 0 + 34595 WT6 2525 TIP3 OH2 OT -0.834 15.9994 0 + 34596 WT6 2525 TIP3 H1 HT 0.417 1.008 0 + 34597 WT6 2525 TIP3 H2 HT 0.417 1.008 0 + 34598 WT6 2903 TIP3 OH2 OT -0.834 15.9994 0 + 34599 WT6 2903 TIP3 H1 HT 0.417 1.008 0 + 34600 WT6 2903 TIP3 H2 HT 0.417 1.008 0 + 34601 WT6 6350 TIP3 OH2 OT -0.834 15.9994 0 + 34602 WT6 6350 TIP3 H1 HT 0.417 1.008 0 + 34603 WT6 6350 TIP3 H2 HT 0.417 1.008 0 + 34604 WT6 7583 TIP3 OH2 OT -0.834 15.9994 0 + 34605 WT6 7583 TIP3 H1 HT 0.417 1.008 0 + 34606 WT6 7583 TIP3 H2 HT 0.417 1.008 0 + 34607 WT6 7603 TIP3 OH2 OT -0.834 15.9994 0 + 34608 WT6 7603 TIP3 H1 HT 0.417 1.008 0 + 34609 WT6 7603 TIP3 H2 HT 0.417 1.008 0 + 34610 WT6 7607 TIP3 OH2 OT -0.834 15.9994 0 + 34611 WT6 7607 TIP3 H1 HT 0.417 1.008 0 + 34612 WT6 7607 TIP3 H2 HT 0.417 1.008 0 + 34613 WT6 7650 TIP3 OH2 OT -0.834 15.9994 0 + 34614 WT6 7650 TIP3 H1 HT 0.417 1.008 0 + 34615 WT6 7650 TIP3 H2 HT 0.417 1.008 0 + 34616 WT6 7748 TIP3 OH2 OT -0.834 15.9994 0 + 34617 WT6 7748 TIP3 H1 HT 0.417 1.008 0 + 34618 WT6 7748 TIP3 H2 HT 0.417 1.008 0 + 34619 WT6 7833 TIP3 OH2 OT -0.834 15.9994 0 + 34620 WT6 7833 TIP3 H1 HT 0.417 1.008 0 + 34621 WT6 7833 TIP3 H2 HT 0.417 1.008 0 + 34622 WT6 7959 TIP3 OH2 OT -0.834 15.9994 0 + 34623 WT6 7959 TIP3 H1 HT 0.417 1.008 0 + 34624 WT6 7959 TIP3 H2 HT 0.417 1.008 0 + 34625 WT6 7979 TIP3 OH2 OT -0.834 15.9994 0 + 34626 WT6 7979 TIP3 H1 HT 0.417 1.008 0 + 34627 WT6 7979 TIP3 H2 HT 0.417 1.008 0 + 34628 WT6 8023 TIP3 OH2 OT -0.834 15.9994 0 + 34629 WT6 8023 TIP3 H1 HT 0.417 1.008 0 + 34630 WT6 8023 TIP3 H2 HT 0.417 1.008 0 + 34631 WT6 8278 TIP3 OH2 OT -0.834 15.9994 0 + 34632 WT6 8278 TIP3 H1 HT 0.417 1.008 0 + 34633 WT6 8278 TIP3 H2 HT 0.417 1.008 0 + 34634 WT6 8403 TIP3 OH2 OT -0.834 15.9994 0 + 34635 WT6 8403 TIP3 H1 HT 0.417 1.008 0 + 34636 WT6 8403 TIP3 H2 HT 0.417 1.008 0 + 34637 WT6 8425 TIP3 OH2 OT -0.834 15.9994 0 + 34638 WT6 8425 TIP3 H1 HT 0.417 1.008 0 + 34639 WT6 8425 TIP3 H2 HT 0.417 1.008 0 + 34640 WT6 8466 TIP3 OH2 OT -0.834 15.9994 0 + 34641 WT6 8466 TIP3 H1 HT 0.417 1.008 0 + 34642 WT6 8466 TIP3 H2 HT 0.417 1.008 0 + 34643 WT6 8488 TIP3 OH2 OT -0.834 15.9994 0 + 34644 WT6 8488 TIP3 H1 HT 0.417 1.008 0 + 34645 WT6 8488 TIP3 H2 HT 0.417 1.008 0 + 34646 WT6 8528 TIP3 OH2 OT -0.834 15.9994 0 + 34647 WT6 8528 TIP3 H1 HT 0.417 1.008 0 + 34648 WT6 8528 TIP3 H2 HT 0.417 1.008 0 + 34649 WT6 8551 TIP3 OH2 OT -0.834 15.9994 0 + 34650 WT6 8551 TIP3 H1 HT 0.417 1.008 0 + 34651 WT6 8551 TIP3 H2 HT 0.417 1.008 0 + 34652 WT6 8653 TIP3 OH2 OT -0.834 15.9994 0 + 34653 WT6 8653 TIP3 H1 HT 0.417 1.008 0 + 34654 WT6 8653 TIP3 H2 HT 0.417 1.008 0 + 34655 WT6 8675 TIP3 OH2 OT -0.834 15.9994 0 + 34656 WT6 8675 TIP3 H1 HT 0.417 1.008 0 + 34657 WT6 8675 TIP3 H2 HT 0.417 1.008 0 + 34658 WT6 8679 TIP3 OH2 OT -0.834 15.9994 0 + 34659 WT6 8679 TIP3 H1 HT 0.417 1.008 0 + 34660 WT6 8679 TIP3 H2 HT 0.417 1.008 0 + 34661 WT6 8691 TIP3 OH2 OT -0.834 15.9994 0 + 34662 WT6 8691 TIP3 H1 HT 0.417 1.008 0 + 34663 WT6 8691 TIP3 H2 HT 0.417 1.008 0 + 34664 WT6 8695 TIP3 OH2 OT -0.834 15.9994 0 + 34665 WT6 8695 TIP3 H1 HT 0.417 1.008 0 + 34666 WT6 8695 TIP3 H2 HT 0.417 1.008 0 + 34667 WT6 8780 TIP3 OH2 OT -0.834 15.9994 0 + 34668 WT6 8780 TIP3 H1 HT 0.417 1.008 0 + 34669 WT6 8780 TIP3 H2 HT 0.417 1.008 0 + 34670 WT6 8845 TIP3 OH2 OT -0.834 15.9994 0 + 34671 WT6 8845 TIP3 H1 HT 0.417 1.008 0 + 34672 WT6 8845 TIP3 H2 HT 0.417 1.008 0 + 34673 WT6 8973 TIP3 OH2 OT -0.834 15.9994 0 + 34674 WT6 8973 TIP3 H1 HT 0.417 1.008 0 + 34675 WT6 8973 TIP3 H2 HT 0.417 1.008 0 + 34676 WT6 8988 TIP3 OH2 OT -0.834 15.9994 0 + 34677 WT6 8988 TIP3 H1 HT 0.417 1.008 0 + 34678 WT6 8988 TIP3 H2 HT 0.417 1.008 0 + 34679 WT6 9047 TIP3 OH2 OT -0.834 15.9994 0 + 34680 WT6 9047 TIP3 H1 HT 0.417 1.008 0 + 34681 WT6 9047 TIP3 H2 HT 0.417 1.008 0 + 34682 WT6 9055 TIP3 OH2 OT -0.834 15.9994 0 + 34683 WT6 9055 TIP3 H1 HT 0.417 1.008 0 + 34684 WT6 9055 TIP3 H2 HT 0.417 1.008 0 + 34685 WT6 9096 TIP3 OH2 OT -0.834 15.9994 0 + 34686 WT6 9096 TIP3 H1 HT 0.417 1.008 0 + 34687 WT6 9096 TIP3 H2 HT 0.417 1.008 0 + 34688 WT6 9157 TIP3 OH2 OT -0.834 15.9994 0 + 34689 WT6 9157 TIP3 H1 HT 0.417 1.008 0 + 34690 WT6 9157 TIP3 H2 HT 0.417 1.008 0 + 34691 WT6 9161 TIP3 OH2 OT -0.834 15.9994 0 + 34692 WT6 9161 TIP3 H1 HT 0.417 1.008 0 + 34693 WT6 9161 TIP3 H2 HT 0.417 1.008 0 + 34694 WT6 9198 TIP3 OH2 OT -0.834 15.9994 0 + 34695 WT6 9198 TIP3 H1 HT 0.417 1.008 0 + 34696 WT6 9198 TIP3 H2 HT 0.417 1.008 0 + 34697 WT6 9223 TIP3 OH2 OT -0.834 15.9994 0 + 34698 WT6 9223 TIP3 H1 HT 0.417 1.008 0 + 34699 WT6 9223 TIP3 H2 HT 0.417 1.008 0 + 34700 WT6 9227 TIP3 OH2 OT -0.834 15.9994 0 + 34701 WT6 9227 TIP3 H1 HT 0.417 1.008 0 + 34702 WT6 9227 TIP3 H2 HT 0.417 1.008 0 + 34703 WT6 9259 TIP3 OH2 OT -0.834 15.9994 0 + 34704 WT6 9259 TIP3 H1 HT 0.417 1.008 0 + 34705 WT6 9259 TIP3 H2 HT 0.417 1.008 0 + 34706 WT7 8 TIP3 OH2 OT -0.834 15.9994 0 + 34707 WT7 8 TIP3 H1 HT 0.417 1.008 0 + 34708 WT7 8 TIP3 H2 HT 0.417 1.008 0 + 34709 WT7 19 TIP3 OH2 OT -0.834 15.9994 0 + 34710 WT7 19 TIP3 H1 HT 0.417 1.008 0 + 34711 WT7 19 TIP3 H2 HT 0.417 1.008 0 + 34712 WT7 37 TIP3 OH2 OT -0.834 15.9994 0 + 34713 WT7 37 TIP3 H1 HT 0.417 1.008 0 + 34714 WT7 37 TIP3 H2 HT 0.417 1.008 0 + 34715 WT7 67 TIP3 OH2 OT -0.834 15.9994 0 + 34716 WT7 67 TIP3 H1 HT 0.417 1.008 0 + 34717 WT7 67 TIP3 H2 HT 0.417 1.008 0 + 34718 WT7 94 TIP3 OH2 OT -0.834 15.9994 0 + 34719 WT7 94 TIP3 H1 HT 0.417 1.008 0 + 34720 WT7 94 TIP3 H2 HT 0.417 1.008 0 + 34721 WT7 175 TIP3 OH2 OT -0.834 15.9994 0 + 34722 WT7 175 TIP3 H1 HT 0.417 1.008 0 + 34723 WT7 175 TIP3 H2 HT 0.417 1.008 0 + 34724 WT7 400 TIP3 OH2 OT -0.834 15.9994 0 + 34725 WT7 400 TIP3 H1 HT 0.417 1.008 0 + 34726 WT7 400 TIP3 H2 HT 0.417 1.008 0 + 34727 WT7 449 TIP3 OH2 OT -0.834 15.9994 0 + 34728 WT7 449 TIP3 H1 HT 0.417 1.008 0 + 34729 WT7 449 TIP3 H2 HT 0.417 1.008 0 + 34730 WT7 462 TIP3 OH2 OT -0.834 15.9994 0 + 34731 WT7 462 TIP3 H1 HT 0.417 1.008 0 + 34732 WT7 462 TIP3 H2 HT 0.417 1.008 0 + 34733 WT7 486 TIP3 OH2 OT -0.834 15.9994 0 + 34734 WT7 486 TIP3 H1 HT 0.417 1.008 0 + 34735 WT7 486 TIP3 H2 HT 0.417 1.008 0 + 34736 WT7 490 TIP3 OH2 OT -0.834 15.9994 0 + 34737 WT7 490 TIP3 H1 HT 0.417 1.008 0 + 34738 WT7 490 TIP3 H2 HT 0.417 1.008 0 + 34739 WT7 501 TIP3 OH2 OT -0.834 15.9994 0 + 34740 WT7 501 TIP3 H1 HT 0.417 1.008 0 + 34741 WT7 501 TIP3 H2 HT 0.417 1.008 0 + 34742 WT7 506 TIP3 OH2 OT -0.834 15.9994 0 + 34743 WT7 506 TIP3 H1 HT 0.417 1.008 0 + 34744 WT7 506 TIP3 H2 HT 0.417 1.008 0 + 34745 WT7 509 TIP3 OH2 OT -0.834 15.9994 0 + 34746 WT7 509 TIP3 H1 HT 0.417 1.008 0 + 34747 WT7 509 TIP3 H2 HT 0.417 1.008 0 + 34748 WT7 516 TIP3 OH2 OT -0.834 15.9994 0 + 34749 WT7 516 TIP3 H1 HT 0.417 1.008 0 + 34750 WT7 516 TIP3 H2 HT 0.417 1.008 0 + 34751 WT7 520 TIP3 OH2 OT -0.834 15.9994 0 + 34752 WT7 520 TIP3 H1 HT 0.417 1.008 0 + 34753 WT7 520 TIP3 H2 HT 0.417 1.008 0 + 34754 WT7 550 TIP3 OH2 OT -0.834 15.9994 0 + 34755 WT7 550 TIP3 H1 HT 0.417 1.008 0 + 34756 WT7 550 TIP3 H2 HT 0.417 1.008 0 + 34757 WT7 821 TIP3 OH2 OT -0.834 15.9994 0 + 34758 WT7 821 TIP3 H1 HT 0.417 1.008 0 + 34759 WT7 821 TIP3 H2 HT 0.417 1.008 0 + 34760 WT7 822 TIP3 OH2 OT -0.834 15.9994 0 + 34761 WT7 822 TIP3 H1 HT 0.417 1.008 0 + 34762 WT7 822 TIP3 H2 HT 0.417 1.008 0 + 34763 WT7 849 TIP3 OH2 OT -0.834 15.9994 0 + 34764 WT7 849 TIP3 H1 HT 0.417 1.008 0 + 34765 WT7 849 TIP3 H2 HT 0.417 1.008 0 + 34766 WT7 852 TIP3 OH2 OT -0.834 15.9994 0 + 34767 WT7 852 TIP3 H1 HT 0.417 1.008 0 + 34768 WT7 852 TIP3 H2 HT 0.417 1.008 0 + 34769 WT7 854 TIP3 OH2 OT -0.834 15.9994 0 + 34770 WT7 854 TIP3 H1 HT 0.417 1.008 0 + 34771 WT7 854 TIP3 H2 HT 0.417 1.008 0 + 34772 WT7 889 TIP3 OH2 OT -0.834 15.9994 0 + 34773 WT7 889 TIP3 H1 HT 0.417 1.008 0 + 34774 WT7 889 TIP3 H2 HT 0.417 1.008 0 + 34775 WT7 892 TIP3 OH2 OT -0.834 15.9994 0 + 34776 WT7 892 TIP3 H1 HT 0.417 1.008 0 + 34777 WT7 892 TIP3 H2 HT 0.417 1.008 0 + 34778 WT7 919 TIP3 OH2 OT -0.834 15.9994 0 + 34779 WT7 919 TIP3 H1 HT 0.417 1.008 0 + 34780 WT7 919 TIP3 H2 HT 0.417 1.008 0 + 34781 WT7 928 TIP3 OH2 OT -0.834 15.9994 0 + 34782 WT7 928 TIP3 H1 HT 0.417 1.008 0 + 34783 WT7 928 TIP3 H2 HT 0.417 1.008 0 + 34784 WT7 936 TIP3 OH2 OT -0.834 15.9994 0 + 34785 WT7 936 TIP3 H1 HT 0.417 1.008 0 + 34786 WT7 936 TIP3 H2 HT 0.417 1.008 0 + 34787 WT7 940 TIP3 OH2 OT -0.834 15.9994 0 + 34788 WT7 940 TIP3 H1 HT 0.417 1.008 0 + 34789 WT7 940 TIP3 H2 HT 0.417 1.008 0 + 34790 WT7 949 TIP3 OH2 OT -0.834 15.9994 0 + 34791 WT7 949 TIP3 H1 HT 0.417 1.008 0 + 34792 WT7 949 TIP3 H2 HT 0.417 1.008 0 + 34793 WT7 958 TIP3 OH2 OT -0.834 15.9994 0 + 34794 WT7 958 TIP3 H1 HT 0.417 1.008 0 + 34795 WT7 958 TIP3 H2 HT 0.417 1.008 0 + 34796 WT7 981 TIP3 OH2 OT -0.834 15.9994 0 + 34797 WT7 981 TIP3 H1 HT 0.417 1.008 0 + 34798 WT7 981 TIP3 H2 HT 0.417 1.008 0 + 34799 WT7 993 TIP3 OH2 OT -0.834 15.9994 0 + 34800 WT7 993 TIP3 H1 HT 0.417 1.008 0 + 34801 WT7 993 TIP3 H2 HT 0.417 1.008 0 + 34802 WT7 1298 TIP3 OH2 OT -0.834 15.9994 0 + 34803 WT7 1298 TIP3 H1 HT 0.417 1.008 0 + 34804 WT7 1298 TIP3 H2 HT 0.417 1.008 0 + 34805 WT7 1301 TIP3 OH2 OT -0.834 15.9994 0 + 34806 WT7 1301 TIP3 H1 HT 0.417 1.008 0 + 34807 WT7 1301 TIP3 H2 HT 0.417 1.008 0 + 34808 WT7 1328 TIP3 OH2 OT -0.834 15.9994 0 + 34809 WT7 1328 TIP3 H1 HT 0.417 1.008 0 + 34810 WT7 1328 TIP3 H2 HT 0.417 1.008 0 + 34811 WT7 1370 TIP3 OH2 OT -0.834 15.9994 0 + 34812 WT7 1370 TIP3 H1 HT 0.417 1.008 0 + 34813 WT7 1370 TIP3 H2 HT 0.417 1.008 0 + 34814 WT7 1372 TIP3 OH2 OT -0.834 15.9994 0 + 34815 WT7 1372 TIP3 H1 HT 0.417 1.008 0 + 34816 WT7 1372 TIP3 H2 HT 0.417 1.008 0 + 34817 WT7 1382 TIP3 OH2 OT -0.834 15.9994 0 + 34818 WT7 1382 TIP3 H1 HT 0.417 1.008 0 + 34819 WT7 1382 TIP3 H2 HT 0.417 1.008 0 + 34820 WT7 1440 TIP3 OH2 OT -0.834 15.9994 0 + 34821 WT7 1440 TIP3 H1 HT 0.417 1.008 0 + 34822 WT7 1440 TIP3 H2 HT 0.417 1.008 0 + 34823 WT7 1718 TIP3 OH2 OT -0.834 15.9994 0 + 34824 WT7 1718 TIP3 H1 HT 0.417 1.008 0 + 34825 WT7 1718 TIP3 H2 HT 0.417 1.008 0 + 34826 WT7 1725 TIP3 OH2 OT -0.834 15.9994 0 + 34827 WT7 1725 TIP3 H1 HT 0.417 1.008 0 + 34828 WT7 1725 TIP3 H2 HT 0.417 1.008 0 + 34829 WT7 1733 TIP3 OH2 OT -0.834 15.9994 0 + 34830 WT7 1733 TIP3 H1 HT 0.417 1.008 0 + 34831 WT7 1733 TIP3 H2 HT 0.417 1.008 0 + 34832 WT7 1756 TIP3 OH2 OT -0.834 15.9994 0 + 34833 WT7 1756 TIP3 H1 HT 0.417 1.008 0 + 34834 WT7 1756 TIP3 H2 HT 0.417 1.008 0 + 34835 WT7 1764 TIP3 OH2 OT -0.834 15.9994 0 + 34836 WT7 1764 TIP3 H1 HT 0.417 1.008 0 + 34837 WT7 1764 TIP3 H2 HT 0.417 1.008 0 + 34838 WT7 1771 TIP3 OH2 OT -0.834 15.9994 0 + 34839 WT7 1771 TIP3 H1 HT 0.417 1.008 0 + 34840 WT7 1771 TIP3 H2 HT 0.417 1.008 0 + 34841 WT7 1775 TIP3 OH2 OT -0.834 15.9994 0 + 34842 WT7 1775 TIP3 H1 HT 0.417 1.008 0 + 34843 WT7 1775 TIP3 H2 HT 0.417 1.008 0 + 34844 WT7 1778 TIP3 OH2 OT -0.834 15.9994 0 + 34845 WT7 1778 TIP3 H1 HT 0.417 1.008 0 + 34846 WT7 1778 TIP3 H2 HT 0.417 1.008 0 + 34847 WT7 1782 TIP3 OH2 OT -0.834 15.9994 0 + 34848 WT7 1782 TIP3 H1 HT 0.417 1.008 0 + 34849 WT7 1782 TIP3 H2 HT 0.417 1.008 0 + 34850 WT7 2231 TIP3 OH2 OT -0.834 15.9994 0 + 34851 WT7 2231 TIP3 H1 HT 0.417 1.008 0 + 34852 WT7 2231 TIP3 H2 HT 0.417 1.008 0 + 34853 WT7 2268 TIP3 OH2 OT -0.834 15.9994 0 + 34854 WT7 2268 TIP3 H1 HT 0.417 1.008 0 + 34855 WT7 2268 TIP3 H2 HT 0.417 1.008 0 + 34856 WT7 2289 TIP3 OH2 OT -0.834 15.9994 0 + 34857 WT7 2289 TIP3 H1 HT 0.417 1.008 0 + 34858 WT7 2289 TIP3 H2 HT 0.417 1.008 0 + 34859 WT7 2629 TIP3 OH2 OT -0.834 15.9994 0 + 34860 WT7 2629 TIP3 H1 HT 0.417 1.008 0 + 34861 WT7 2629 TIP3 H2 HT 0.417 1.008 0 + 34862 WT7 2705 TIP3 OH2 OT -0.834 15.9994 0 + 34863 WT7 2705 TIP3 H1 HT 0.417 1.008 0 + 34864 WT7 2705 TIP3 H2 HT 0.417 1.008 0 + 34865 WT7 3521 TIP3 OH2 OT -0.834 15.9994 0 + 34866 WT7 3521 TIP3 H1 HT 0.417 1.008 0 + 34867 WT7 3521 TIP3 H2 HT 0.417 1.008 0 + 34868 WT7 6240 TIP3 OH2 OT -0.834 15.9994 0 + 34869 WT7 6240 TIP3 H1 HT 0.417 1.008 0 + 34870 WT7 6240 TIP3 H2 HT 0.417 1.008 0 + 34871 WT7 6650 TIP3 OH2 OT -0.834 15.9994 0 + 34872 WT7 6650 TIP3 H1 HT 0.417 1.008 0 + 34873 WT7 6650 TIP3 H2 HT 0.417 1.008 0 + 34874 WT7 7027 TIP3 OH2 OT -0.834 15.9994 0 + 34875 WT7 7027 TIP3 H1 HT 0.417 1.008 0 + 34876 WT7 7027 TIP3 H2 HT 0.417 1.008 0 + 34877 WT7 7214 TIP3 OH2 OT -0.834 15.9994 0 + 34878 WT7 7214 TIP3 H1 HT 0.417 1.008 0 + 34879 WT7 7214 TIP3 H2 HT 0.417 1.008 0 + 34880 WT7 7707 TIP3 OH2 OT -0.834 15.9994 0 + 34881 WT7 7707 TIP3 H1 HT 0.417 1.008 0 + 34882 WT7 7707 TIP3 H2 HT 0.417 1.008 0 + 34883 WT7 7876 TIP3 OH2 OT -0.834 15.9994 0 + 34884 WT7 7876 TIP3 H1 HT 0.417 1.008 0 + 34885 WT7 7876 TIP3 H2 HT 0.417 1.008 0 + 34886 WT7 7951 TIP3 OH2 OT -0.834 15.9994 0 + 34887 WT7 7951 TIP3 H1 HT 0.417 1.008 0 + 34888 WT7 7951 TIP3 H2 HT 0.417 1.008 0 + 34889 WT7 7961 TIP3 OH2 OT -0.834 15.9994 0 + 34890 WT7 7961 TIP3 H1 HT 0.417 1.008 0 + 34891 WT7 7961 TIP3 H2 HT 0.417 1.008 0 + 34892 WT7 7978 TIP3 OH2 OT -0.834 15.9994 0 + 34893 WT7 7978 TIP3 H1 HT 0.417 1.008 0 + 34894 WT7 7978 TIP3 H2 HT 0.417 1.008 0 + 34895 WT7 8009 TIP3 OH2 OT -0.834 15.9994 0 + 34896 WT7 8009 TIP3 H1 HT 0.417 1.008 0 + 34897 WT7 8009 TIP3 H2 HT 0.417 1.008 0 + 34898 WT7 8034 TIP3 OH2 OT -0.834 15.9994 0 + 34899 WT7 8034 TIP3 H1 HT 0.417 1.008 0 + 34900 WT7 8034 TIP3 H2 HT 0.417 1.008 0 + 34901 WT7 8270 TIP3 OH2 OT -0.834 15.9994 0 + 34902 WT7 8270 TIP3 H1 HT 0.417 1.008 0 + 34903 WT7 8270 TIP3 H2 HT 0.417 1.008 0 + 34904 WT7 8290 TIP3 OH2 OT -0.834 15.9994 0 + 34905 WT7 8290 TIP3 H1 HT 0.417 1.008 0 + 34906 WT7 8290 TIP3 H2 HT 0.417 1.008 0 + 34907 WT7 8309 TIP3 OH2 OT -0.834 15.9994 0 + 34908 WT7 8309 TIP3 H1 HT 0.417 1.008 0 + 34909 WT7 8309 TIP3 H2 HT 0.417 1.008 0 + 34910 WT7 8408 TIP3 OH2 OT -0.834 15.9994 0 + 34911 WT7 8408 TIP3 H1 HT 0.417 1.008 0 + 34912 WT7 8408 TIP3 H2 HT 0.417 1.008 0 + 34913 WT7 8411 TIP3 OH2 OT -0.834 15.9994 0 + 34914 WT7 8411 TIP3 H1 HT 0.417 1.008 0 + 34915 WT7 8411 TIP3 H2 HT 0.417 1.008 0 + 34916 WT7 8425 TIP3 OH2 OT -0.834 15.9994 0 + 34917 WT7 8425 TIP3 H1 HT 0.417 1.008 0 + 34918 WT7 8425 TIP3 H2 HT 0.417 1.008 0 + 34919 WT7 8452 TIP3 OH2 OT -0.834 15.9994 0 + 34920 WT7 8452 TIP3 H1 HT 0.417 1.008 0 + 34921 WT7 8452 TIP3 H2 HT 0.417 1.008 0 + 34922 WT7 8824 TIP3 OH2 OT -0.834 15.9994 0 + 34923 WT7 8824 TIP3 H1 HT 0.417 1.008 0 + 34924 WT7 8824 TIP3 H2 HT 0.417 1.008 0 + 34925 WT7 8833 TIP3 OH2 OT -0.834 15.9994 0 + 34926 WT7 8833 TIP3 H1 HT 0.417 1.008 0 + 34927 WT7 8833 TIP3 H2 HT 0.417 1.008 0 + 34928 WT7 8836 TIP3 OH2 OT -0.834 15.9994 0 + 34929 WT7 8836 TIP3 H1 HT 0.417 1.008 0 + 34930 WT7 8836 TIP3 H2 HT 0.417 1.008 0 + 34931 WT7 8838 TIP3 OH2 OT -0.834 15.9994 0 + 34932 WT7 8838 TIP3 H1 HT 0.417 1.008 0 + 34933 WT7 8838 TIP3 H2 HT 0.417 1.008 0 + 34934 WT7 8855 TIP3 OH2 OT -0.834 15.9994 0 + 34935 WT7 8855 TIP3 H1 HT 0.417 1.008 0 + 34936 WT7 8855 TIP3 H2 HT 0.417 1.008 0 + 34937 WT7 8864 TIP3 OH2 OT -0.834 15.9994 0 + 34938 WT7 8864 TIP3 H1 HT 0.417 1.008 0 + 34939 WT7 8864 TIP3 H2 HT 0.417 1.008 0 + 34940 WT7 8869 TIP3 OH2 OT -0.834 15.9994 0 + 34941 WT7 8869 TIP3 H1 HT 0.417 1.008 0 + 34942 WT7 8869 TIP3 H2 HT 0.417 1.008 0 + 34943 WT7 8942 TIP3 OH2 OT -0.834 15.9994 0 + 34944 WT7 8942 TIP3 H1 HT 0.417 1.008 0 + 34945 WT7 8942 TIP3 H2 HT 0.417 1.008 0 + 34946 WT7 9212 TIP3 OH2 OT -0.834 15.9994 0 + 34947 WT7 9212 TIP3 H1 HT 0.417 1.008 0 + 34948 WT7 9212 TIP3 H2 HT 0.417 1.008 0 + 34949 WT8 993 TIP3 OH2 OT -0.834 15.9994 0 + 34950 WT8 993 TIP3 H1 HT 0.417 1.008 0 + 34951 WT8 993 TIP3 H2 HT 0.417 1.008 0 + 34952 WT8 1301 TIP3 OH2 OT -0.834 15.9994 0 + 34953 WT8 1301 TIP3 H1 HT 0.417 1.008 0 + 34954 WT8 1301 TIP3 H2 HT 0.417 1.008 0 + 34955 WT8 1370 TIP3 OH2 OT -0.834 15.9994 0 + 34956 WT8 1370 TIP3 H1 HT 0.417 1.008 0 + 34957 WT8 1370 TIP3 H2 HT 0.417 1.008 0 + 34958 WT8 1725 TIP3 OH2 OT -0.834 15.9994 0 + 34959 WT8 1725 TIP3 H1 HT 0.417 1.008 0 + 34960 WT8 1725 TIP3 H2 HT 0.417 1.008 0 + 34961 WT8 1764 TIP3 OH2 OT -0.834 15.9994 0 + 34962 WT8 1764 TIP3 H1 HT 0.417 1.008 0 + 34963 WT8 1764 TIP3 H2 HT 0.417 1.008 0 + 34964 WT8 8425 TIP3 OH2 OT -0.834 15.9994 0 + 34965 WT8 8425 TIP3 H1 HT 0.417 1.008 0 + 34966 WT8 8425 TIP3 H2 HT 0.417 1.008 0 + 34967 ION 1 SOD SOD SOD 1 22.9898 0 + 34968 ION 2 SOD SOD SOD 1 22.9898 0 + 34969 ION 3 SOD SOD SOD 1 22.9898 0 + 34970 ION 4 SOD SOD SOD 1 22.9898 0 + 34971 ION 5 SOD SOD SOD 1 22.9898 0 + 34972 ION 6 SOD SOD SOD 1 22.9898 0 + 34973 ION 7 SOD SOD SOD 1 22.9898 0 + 34974 ION 8 SOD SOD SOD 1 22.9898 0 + 34975 ION 9 SOD SOD SOD 1 22.9898 0 + 34976 ION 10 SOD SOD SOD 1 22.9898 0 + 34977 ION 11 SOD SOD SOD 1 22.9898 0 + 34978 ION 12 SOD SOD SOD 1 22.9898 0 + 34979 ION 13 SOD SOD SOD 1 22.9898 0 + 34980 ION 14 SOD SOD SOD 1 22.9898 0 + 34981 ION 15 SOD SOD SOD 1 22.9898 0 + 34982 ION 16 SOD SOD SOD 1 22.9898 0 + 34983 ION 17 SOD SOD SOD 1 22.9898 0 + 34984 ION 18 SOD SOD SOD 1 22.9898 0 + 34985 ION 19 SOD SOD SOD 1 22.9898 0 + 34986 ION 20 SOD SOD SOD 1 22.9898 0 + 34987 ION 21 SOD SOD SOD 1 22.9898 0 + 34988 ION 22 SOD SOD SOD 1 22.9898 0 + 34989 ION 23 SOD SOD SOD 1 22.9898 0 + 34990 ION 24 SOD SOD SOD 1 22.9898 0 + 34991 ION 25 SOD SOD SOD 1 22.9898 0 + 34992 ION 26 SOD SOD SOD 1 22.9898 0 + 34993 ION 27 SOD SOD SOD 1 22.9898 0 + 34994 ION 28 SOD SOD SOD 1 22.9898 0 + 34995 ION 29 SOD SOD SOD 1 22.9898 0 + 34996 ION 30 SOD SOD SOD 1 22.9898 0 + 34997 ION 31 SOD SOD SOD 1 22.9898 0 + 34998 ION 32 SOD SOD SOD 1 22.9898 0 + 34999 ION 33 CLA CLA CLA -1 35.45 0 + 35000 ION 34 CLA CLA CLA -1 35.45 0 + 35001 ION 35 CLA CLA CLA -1 35.45 0 + 35002 ION 36 CLA CLA CLA -1 35.45 0 + 35003 ION 37 CLA CLA CLA -1 35.45 0 + 35004 ION 38 CLA CLA CLA -1 35.45 0 + 35005 ION 39 CLA CLA CLA -1 35.45 0 + 35006 ION 40 CLA CLA CLA -1 35.45 0 + 35007 ION 41 CLA CLA CLA -1 35.45 0 + 35008 ION 42 CLA CLA CLA -1 35.45 0 + 35009 ION 43 CLA CLA CLA -1 35.45 0 + 35010 ION 44 CLA CLA CLA -1 35.45 0 + 35011 ION 45 CLA CLA CLA -1 35.45 0 + 35012 ION 46 CLA CLA CLA -1 35.45 0 + 35013 ION 47 CLA CLA CLA -1 35.45 0 + 35014 ION 48 CLA CLA CLA -1 35.45 0 + 35015 ION 49 CLA CLA CLA -1 35.45 0 + 35016 ION 50 CLA CLA CLA -1 35.45 0 + 35017 ION 51 CLA CLA CLA -1 35.45 0 + 35018 ION 52 CLA CLA CLA -1 35.45 0 + 35019 ION 53 CLA CLA CLA -1 35.45 0 + 35020 ION 54 CLA CLA CLA -1 35.45 0 + 35021 ION 55 CLA CLA CLA -1 35.45 0 + 35022 ION 56 CLA CLA CLA -1 35.45 0 + 35023 ION 57 CLA CLA CLA -1 35.45 0 + 35024 ION 58 CLA CLA CLA -1 35.45 0 + 35025 ION 59 CLA CLA CLA -1 35.45 0 + 35026 ION 60 CLA CLA CLA -1 35.45 0 + 35027 ION 61 CLA CLA CLA -1 35.45 0 + 35028 ION 62 CLA CLA CLA -1 35.45 0 + 35029 ION 63 CLA CLA CLA -1 35.45 0 + 35030 ION 64 CLA CLA CLA -1 35.45 0 + 35031 ION 65 CLA CLA CLA -1 35.45 0 + 35032 ION 66 CLA CLA CLA -1 35.45 0 + 35033 ION 67 CLA CLA CLA -1 35.45 0 + 35034 ION 68 CLA CLA CLA -1 35.45 0 + 35035 ION 69 CLA CLA CLA -1 35.45 0 + 35036 ION 70 CLA CLA CLA -1 35.45 0 + + 23622 !NBOND: bonds + 1 5 1 2 1 3 1 4 + 5 6 5 7 5 25 7 8 + 7 9 7 10 10 11 10 12 + 10 13 13 14 13 15 13 16 + 16 17 16 18 18 19 18 22 + 19 20 19 21 22 23 22 24 + 25 27 25 26 27 31 27 28 + 28 29 28 30 28 36 31 33 + 31 32 31 39 33 36 33 34 + 33 35 36 37 36 38 39 41 + 39 40 41 42 41 43 43 44 + 43 45 43 51 45 46 45 47 + 45 48 48 49 48 50 51 53 + 51 52 53 54 53 55 55 56 + 55 57 55 71 57 58 57 59 + 57 60 60 61 60 67 61 62 + 61 63 63 64 63 65 65 69 + 65 66 67 68 67 69 69 70 + 71 73 71 72 73 74 73 75 + 75 76 75 77 75 81 77 78 + 77 79 77 80 80 865 81 83 + 81 82 83 84 83 85 85 86 + 85 87 85 100 87 88 87 89 + 87 90 90 91 90 92 90 96 + 92 93 92 94 92 95 96 97 + 96 98 96 99 100 102 100 101 + 102 103 102 104 104 105 104 106 + 104 115 106 107 106 108 106 109 + 109 110 109 111 109 112 112 113 + 112 114 115 117 115 116 117 121 + 117 118 118 119 118 120 118 126 + 121 123 121 122 121 129 123 126 + 123 124 123 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115 102 104 115 117 + 115 117 121 129 117 121 129 131 + 129 131 135 143 131 135 143 145 + 143 145 147 164 145 147 164 166 + 164 166 168 178 166 168 178 180 + 178 180 182 185 180 182 185 187 + 185 187 191 199 187 191 199 201 + 199 201 203 209 201 203 209 211 + 209 211 213 231 211 213 231 233 + 231 233 235 241 233 235 241 243 + 241 243 245 265 243 245 265 267 + 265 267 269 284 267 269 284 286 + 284 286 288 303 286 288 303 305 + 303 305 307 327 305 307 327 329 + 327 329 331 348 329 331 348 350 + 348 350 352 368 350 352 368 370 + 368 370 372 389 370 372 389 391 + 389 391 393 403 391 393 403 405 + 403 405 407 413 405 407 413 415 + 413 415 417 435 415 417 435 437 + 435 437 439 445 437 439 445 447 + 445 447 449 452 447 449 452 454 + 452 454 456 471 454 456 471 473 + 471 473 475 481 473 475 481 483 + 481 483 485 498 483 485 498 500 + 498 500 502 512 500 502 512 514 + 512 514 516 532 514 516 532 534 + 532 534 536 548 534 536 548 550 + 548 550 552 569 550 552 569 571 + 569 571 573 576 571 573 576 578 + 576 578 580 583 578 580 583 585 + 583 585 587 593 585 587 593 595 + 593 595 597 617 595 597 617 619 + 617 619 621 627 619 621 627 629 + 627 629 631 649 629 631 649 651 + 649 651 653 673 651 653 673 675 + 673 675 677 687 675 677 687 689 + 687 689 691 701 689 691 701 703 + 701 703 705 721 703 705 721 723 + 721 723 725 743 723 725 743 745 + 743 745 747 754 745 747 754 756 + 754 756 758 764 756 758 764 766 + 764 766 768 779 766 768 779 781 + 779 781 783 791 781 783 791 793 + 791 793 795 801 793 795 801 803 + 801 803 805 818 803 805 818 820 + 818 820 822 842 820 822 842 844 + 842 844 846 856 844 846 856 858 + 856 858 860 866 858 860 866 868 + 866 868 870 873 868 870 873 875 + 873 875 877 880 875 877 880 882 + + diff --git a/test/input/Systems/BPTI_TIP3/Base/GOMC_par_all36_prot.prm b/test/input/Systems/BPTI_TIP3/Base/GOMC_par_all36_prot.prm new file mode 100644 index 000000000..659c1dcdf --- /dev/null +++ b/test/input/Systems/BPTI_TIP3/Base/GOMC_par_all36_prot.prm @@ -0,0 +1,2274 @@ +*>>>> CHARMM36 All-Hydrogen Parameter File for Proteins <<<<<<<<<< +*>>>>> Includes phi, psi cross term map (CMAP) correction <<<<<<<< +*>>>>>>>>>>>>>>>>>>>>>>>>>> Feb. 2012 <<<<<<<<<<<<<<<<<<<<<<<<<<<< +* All comments to the CHARMM web site: www.charmm.org +* parameter set discussion forum +* + +!references +! +!Robert B. Best, R.B., Xiao Zhu, X., Shim, J., Lopes, P. +!Mittal, J., Feig, M. and MacKerell, A.D., Jr. Optimization of the +!additive CHARMM all-atom protein force field targeting improved +!sampling of the backbone phi, psi and sidechain chi1 and chi2 +!dihedral angles. In preparation +! +!MacKerell, A.D., Jr., Feig, M. and Brooks, III, C.L. "Improved +!treatment of the protein backbone in empirical force fields," Journal +!of the American Chemical Society, 126: 698-699, 2004 +! +!MacKerell, Jr., A. D.; Bashford, D.; Bellott, M.; Dunbrack Jr., R.L.; +!Evanseck, J.D.; Field, M.J.; Fischer, S.; Gao, J.; Guo, H.; Ha, S.; +!Joseph-McCarthy, D.; Kuchnir, L.; Kuczera, K.; Lau, F.T.K.; Mattos, +!C.; Michnick, S.; Ngo, T.; Nguyen, D.T.; Prodhom, B.; Reiher, III, +!W.E.; Roux, B.; Schlenkrich, M.; Smith, J.C.; Stote, R.; Straub, J.; +!Watanabe, M.; Wiorkiewicz-Kuczera, J.; Yin, D.; Karplus, M. All-atom +!empirical potential for molecular modeling and dynamics Studies of +!proteins. Journal of Physical Chemistry B, 1998, 102, 3586-3616. + +!ATOMS +!MASS 31 H 1.00800 ! polar H +!MASS 32 HC 1.00800 ! N-ter H +!MASS 33 HA 1.00800 ! nonpolar H +!MASS 34 HP 1.00800 ! aromatic H +!MASS 35 HB1 1.00800 ! backbone H +!MASS 36 HB2 1.00800 ! aliphatic backbone H, to CT2 +!MASS 37 HR1 1.00800 ! his he1, (+) his HG,HD2 +!MASS 38 HR2 1.00800 ! (+) his HE1 +!MASS 39 HR3 1.00800 ! neutral his HG, HD2 +!MASS 40 HS 1.00800 ! thiol hydrogen +!MASS 41 HE1 1.00800 ! for alkene; RHC=CR +!MASS 42 HE2 1.00800 ! for alkene; H2C=CR +!MASS 43 HA1 1.00800 ! alkane, CH, new LJ params (see toppar_all22_prot_aliphatic_c27.str) +!MASS 44 HA2 1.00800 ! alkane, CH2, new LJ params (see toppar_all22_prot_aliphatic_c27.str) +!MASS 45 HA3 1.00800 ! alkane, CH3, new LJ params (see toppar_all22_prot_aliphatic_c27.str) +!MASS 46 C 12.01100 ! carbonyl C, peptide backbone +!MASS 47 CA 12.01100 ! aromatic C +!MASS 48 CT 12.01100 ! aliphatic sp3 C, new LJ params, no hydrogens, see retinol stream file for parameters +!MASS 49 CT1 12.01100 ! aliphatic sp3 C for CH +!MASS 50 CT2 12.01100 ! aliphatic sp3 C for CH2 +!MASS 51 CT2A 12.01100 ! from CT2 (GLU, HSP chi1/chi2 fitting) 05282010, zhu +!MASS 52 CT3 12.01100 ! aliphatic sp3 C for CH3 +!MASS 53 CPH1 12.01100 ! his CG and CD2 carbons +!MASS 54 CPH2 12.01100 ! his CE1 carbon +!MASS 55 CPT 12.01100 ! trp C between rings +!MASS 56 CY 12.01100 ! TRP C in pyrrole ring +!MASS 57 CP1 12.01100 ! tetrahedral C (proline CA) +!MASS 58 CP2 12.01100 ! tetrahedral C (proline CB/CG) +!MASS 59 CP3 12.01100 ! tetrahedral C (proline CD) +!MASS 60 CC 12.01100 ! carbonyl C, asn,asp,gln,glu,cter,ct2 +!MASS 61 CD 12.01100 ! carbonyl C, pres aspp,glup,ct1 +!MASS 62 CS 12.01100 ! thiolate carbon +!MASS 63 CE1 12.01100 ! for alkene; RHC=CR +!MASS 64 CE2 12.01100 ! for alkene; H2C=CR +!MASS 65 CAI 12.01100 ! aromatic C next to CPT in trp +!MASS 66 N 14.00700 ! proline N +!MASS 67 NR1 14.00700 ! neutral his protonated ring nitrogen +!MASS 68 NR2 14.00700 ! neutral his unprotonated ring nitrogen +!MASS 69 NR3 14.00700 ! charged his ring nitrogen +!MASS 70 NH1 14.00700 ! peptide nitrogen +!MASS 71 NH2 14.00700 ! amide nitrogen +!MASS 72 NH3 14.00700 ! ammonium nitrogen +!MASS 73 NC2 14.00700 ! guanidinium nitrogen +!MASS 74 NY 14.00700 ! TRP N in pyrrole ring +!MASS 75 NP 14.00700 ! Proline ring NH2+ (N-terminal) +!MASS 76 O 15.99900 ! carbonyl oxygen +!MASS 77 OB 15.99900 ! carbonyl oxygen in acetic acid +!MASS 78 OC 15.99900 ! carboxylate oxygen +!MASS 79 OH1 15.99900 ! hydroxyl oxygen +!MASS 80 OS 15.99940 ! ester oxygen +!MASS 81 S 32.06000 ! sulphur +!MASS 82 SM 32.06000 ! sulfur C-S-S-C type +!MASS 83 SS 32.06000 ! thiolate sulfur + + +BONDS +! +!V(bond) = Kb(b - b0)**2 +! +!Kb: kcal/mole/A**2 +!b0: A +! +!atom type Kb b0 +! +NH2 CT1 240.000 1.4550 ! From LSN NH2-CT2 +! +!Indole/Tryptophan +CA CAI 305.000 1.3750 ! from CA CA +CAI CAI 305.000 1.3750 ! atm, methylindole, fit CCDSS +CPT CA 300.000 1.3600 ! atm, methylindole, fit CCDSS +CPT CAI 300.000 1.3600 ! atm, methylindole, fit CCDSS +CPT CPT 360.000 1.3850 ! atm, methylindole, fit CCDSS +CY CA 350.000 1.3650 ! trj, adm jr., 5/08/91, indole CCDB structure search +CY CAI 350.000 1.3650 ! from CY CA +CY CPT 350.000 1.4300 ! atm, methylindole, fit CDS data +CY CT3 375.000 1.4920 ! atm, methylindole, fit CDS data +CY CT2 375.000 1.4920 ! atm, methylindole, fit CDS data +HP CAI 340.000 1.0800 ! from HP CA +HP CY 350.000 1.0800 ! trp, adm jr., 12/30/91 +NY CA 270.000 1.3700 ! trp, adm jr., 12/30/91 +NY CPT 270.000 1.3700 ! atm, methylindole, from CCDS 1/17/04 +NY H 537.500 0.9760 ! atm, methylindole, 1/17/04 +CA CA 305.000 1.3750 ! ALLOW ARO + ! benzene, JES 8/25/89 +CE1 CE1 440.000 1.3400 ! + ! for butene; from propene, yin/adm jr., 12/95 +CE1 CE2 500.000 1.3420 ! + ! for propene, yin/adm jr., 12/95 +CE1 CT2 365.000 1.5020 ! + ! for butene; from propene, yin/adm jr., 12/95 +CE1 CT3 383.000 1.5040 ! + ! for butene, yin/adm jr., 12/95 +CE2 CE2 510.000 1.3300 ! + ! for ethene, yin/adm jr., 12/95 +CP1 C 250.000 1.4900 ! ALLOW PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +CP1 CC 250.000 1.4900 ! ALLOW PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +CP1 CD 200.000 1.4900 ! ALLOW PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +CP2 CP1 222.500 1.5270 ! ALLOW PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +CP2 CP2 222.500 1.5370 ! ALLOW PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +CP3 CP2 222.500 1.5370 ! ALLOW PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +CPH1 CPH1 410.000 1.3600 ! ALLOW ARO + ! histidine, adm jr., 6/27/90 +CT1 C 250.000 1.4900 ! ALLOW ALI PEP POL ARO + ! Ala Dipeptide ab initio calc's (LK) fixed from 10/90 (5/91) +CT1 CC 200.000 1.5220 ! ALLOW POL + ! adm jr. 4/05/91, for asn,asp,gln,glu and cters +CT1 CD 200.000 1.5220 ! ALLOW POL + ! adm jr. 5/02/91, acetic acid pure solvent +CT1 CT1 222.500 1.5000 ! ALLOW ALI + ! alkane update, adm jr., 3/2/92 +CT2 C 250.000 1.4900 ! ALLOW ALI PEP POL ARO + ! Ala Dipeptide ab initio calc's (LK) fixed from 10/90 (5/91) +CT2 CA 230.000 1.4900 ! ALLOW ALI ARO + ! phe,tyr, JES 8/25/89 +CT2 CC 200.000 1.5220 ! ALLOW POL + ! adm jr. 4/05/91, for asn,asp,gln,glu and cters +CT2 CD 200.000 1.5220 ! ALLOW POL + ! adm jr. 5/02/91, acetic acid pure solvent +CT2 CPH1 229.630 1.5000 ! ALLOW ARO + ! his, adm jr., 7/22/89, FC from CT2CT, BL from crystals +CT2 CT1 222.500 1.5380 ! ALLOW ALI + ! alkane update, adm jr., 3/2/92 +CT2 CT2 222.500 1.5300 ! ALLOW ALI + ! alkane update, adm jr., 3/2/92 +CT3 C 250.000 1.4900 ! ALLOW ALI PEP POL ARO + ! Ala Dipeptide ab initio calc's (LK) fixed from 10/90 (5/91) +CT3 CA 230.000 1.4900 ! ALLOW ALI ARO + ! toluene, adm jr. 3/7/92 +CT3 CC 200.000 1.5220 ! ALLOW POL + ! adm jr. 4/05/91, for asn,asp,gln,glu and cters +CT3 CD 200.000 1.5220 ! ALLOW POL + ! adm jr. 5/02/91, acetic acid pure solvent +CT3 CPH1 229.630 1.5000 ! ALLOW ARO + ! his, adm jr., 7/22/89, FC from CT2CT, BL from crystals +CT3 CS 190.000 1.5310 ! ALLOW SUL + ! ethylthiolate 6-31+G* geom/freq, adm jr., 6/1/92 +CT3 CT1 222.500 1.5380 ! ALLOW ALI + ! alkane update, adm jr., 3/2/92 +CT3 CT2 222.500 1.5280 ! ALLOW ALI + ! alkane update, adm jr., 3/2/92 +CT3 CT3 222.500 1.5300 ! ALLOW ALI + ! alkane update, adm jr., 3/2/92 +H CD 330.000 1.1100 ! ALLOW PEP POL ARO + ! adm jr. 5/02/91, acetic acid pure solvent +HA1 CC 317.130 1.1000 ! ALLOW POL + ! adm jr., 5/13/91, formamide geometry and vibrations +HA2 CP2 309.000 1.1110 ! ALLOW PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +HA2 CP3 309.000 1.1110 ! ALLOW PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +HA2 CS 300.000 1.1110 ! ALLOW SUL + ! methylthiolate 6-31+G* geom/freq, adm jr., 6/1/92 +HA3 CS 300.000 1.1110 ! ALLOW SUL + ! methylthiolate 6-31+G* geom/freq, adm jr., 6/1/92 +HA1 CT1 309.000 1.1110 ! ALLOW ALI + ! alkane update, adm jr., 3/2/92 +HA2 CT2 309.000 1.1110 ! ALLOW ALI + ! alkane update, adm jr., 3/2/92 +HA3 CT3 322.000 1.1110 ! ALLOW ALI + ! alkane update, adm jr., 3/2/92 +!HA CY 330.000 1.0800 ! ALLOW ARO + ! JWK 05/14/91 new r0 from indole +HE1 CE1 360.500 1.1000 ! + ! for propene, yin/adm jr., 12/95 +HE2 CE2 365.000 1.1000 ! + ! for ethene, yin/adm jr., 12/95 +HB1 CP1 330.000 1.0800 ! ALLOW PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +HB1 CT1 330.000 1.0800 ! ALLOW PEP + ! Alanine Dipeptide ab initio calc's (LK) +HB2 CT2 330.000 1.0800 ! ALLOW PEP + ! Alanine Dipeptide ab initio calc's (LK) +!HB3 CT3 330.000 1.0800 ! ALLOW PEP + ! Alanine Dipeptide ab initio calc's (LK) +HP CA 340.000 1.0800 ! ALLOW ARO + ! phe,tyr JES 8/25/89 +HR1 CPH1 375.000 1.0830 ! ALLOW ARO + ! his, adm jr., 6/27/90 +HR1 CPH2 340.000 1.0900 ! ALLOW ARO + ! his, adm jr., 6/28/29 +HR2 CPH2 333.000 1.0700 ! ALLOW ARO + ! his, adm jr., 6/27/90 +HR3 CPH1 365.000 1.0830 ! ALLOW ARO + ! adm jr., 3/24/92, maintain old aliphatic H VDW params +N C 260.000 1.3000 ! ALLOW PEP POL ARO PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +N CP1 320.000 1.4340 ! ALLOW PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +N CP3 320.000 1.4550 ! ALLOW PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +NC2 C 450.000 1.3650 ! ALLOW PEP POL ARO + ! mp2/6-311g** mgua vib. data, adm jr., 1/04 +NC2 CT2 390.000 1.4900 ! ALLOW ALI POL + ! mp2/6-311g** mgua vib. data, adm jr., 1/04 +NC2 CT3 390.000 1.4900 ! ALLOW ALI POL + ! mp2/6-311g** mgua vib. data, adm jr., 1/04 +NC2 HC 455.000 1.0000 ! ALLOW POL + ! 405.0->455.0 GUANIDINIUM (KK) +NH1 C 370.000 1.3450 ! ALLOW PEP POL ARO + ! Alanine Dipeptide ab initio calc's (LK) +NH1 CT1 320.000 1.4300 ! ALLOW ALI PEP POL ARO + ! NMA Gas & Liquid Phase IR Spectra (LK) +NH1 CT2 320.000 1.4300 ! ALLOW ALI PEP POL ARO + ! NMA Gas & Liquid Phase IR Spectra (LK) +NH1 CT3 320.000 1.4300 ! ALLOW ALI PEP POL ARO + ! NMA Gas & Liquid Phase IR Spectra (LK) +NH1 H 440.000 0.9970 ! ALLOW PEP POL ARO + ! Alanine Dipeptide ab initio calc's (LK) +NH1 HC 405.000 0.9800 ! ALLOW PEP POL ARO + ! (DS) +NH2 CC 430.000 1.3600 ! ALLOW PEP POL ARO + ! adm jr. 4/10/91, acetamide +NH2 CT2 240.000 1.4550 + ! from NH2 CT3, neutral glycine, adm jr. +NH2 CT3 240.000 1.4550 ! ALLOW POL + ! methylamine geom/freq, adm jr., 6/2/92 +NH2 H 480.000 1.0000 ! ALLOW POL + ! adm jr. 8/13/90 acetamide geometry and vibrations +NH2 HC 460.000 1.0000 ! ALLOW POL + ! methylamine geom/freq, adm jr., 6/2/92 +NH3 CT1 200.000 1.4800 ! ALLOW ALI POL + ! new stretch and bend; methylammonium (KK 03/10/92) +NH3 CT2 200.000 1.4800 ! ALLOW ALI POL + ! new stretch and bend; methylammonium (KK 03/10/92) +NH3 CT3 200.000 1.4800 ! ALLOW ALI POL + ! new stretch and bend; methylammonium (KK 03/10/92) +NH3 HC 403.000 1.0400 ! ALLOW POL + ! new stretch and bend; methylammonium (KK 03/10/92) +NP CP1 320.000 1.4850 ! ALLOW PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +NP CP3 320.000 1.5020 ! ALLOW PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +NP HC 460.000 1.0060 ! ALLOW PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +NR1 CPH1 400.000 1.3800 ! ALLOW ARO + ! his, ADM JR., 7/20/89 +NR1 CPH2 400.000 1.3600 ! ALLOW ARO + ! his, ADM JR., 7/20/89 +NR1 H 466.000 1.0000 ! ALLOW ARO + ! his, ADM JR., 7/20/89 +NR2 CPH1 400.000 1.3800 ! ALLOW ARO + ! his, ADM JR., 7/20/89 +NR2 CPH2 400.000 1.3200 ! ALLOW ARO + ! his, ADM JR., 7/20/89 +NR3 CPH1 380.000 1.3700 ! ALLOW ARO + ! his, adm jr., 6/28/90 +NR3 CPH2 380.000 1.3200 ! ALLOW ARO + ! his, adm jr., 6/27/90 +NR3 H 453.000 1.0000 ! ALLOW ARO + ! his, adm jr., 6/27/90 +O C 620.000 1.2300 ! ALLOW PEP POL ARO + ! Peptide geometry, condensed phase (LK) +O CC 650.000 1.2300 ! ALLOW PEP POL ARO + ! adm jr. 4/10/91, acetamide +OB CC 750.000 1.2200 ! ALLOW PEP POL ARO + ! adm jr., 10/17/90, acetic acid vibrations and geom. +OB CD 750.000 1.2200 ! ALLOW PEP POL ARO + ! adm jr. 5/02/91, acetic acid pure solvent +OC CA 525.000 1.2600 ! ALLOW PEP POL ARO ION + ! adm jr. 8/27/91, phenoxide +OC CC 525.000 1.2600 ! ALLOW PEP POL ARO ION + ! adm jr. 7/23/91, acetic acid +OC CT2 450.000 1.3300 ! ALLOW ALC + ! ethoxide 6-31+G* geom/freq, adm jr., 6/1/92 +OC CT3 450.000 1.3300 ! ALLOW ALC + ! methoxide 6-31+G* geom/freq, adm jr., 6/1/92 +OH1 CA 334.300 1.4110 ! ALLOW ARO ALC + ! MeOH, EMB 10/10/89, +OH1 CD 230.000 1.4000 ! ALLOW PEP POL ARO ALC + ! adm jr. 5/02/91, acetic acid pure solvent +OH1 CT1 428.000 1.4200 ! ALLOW ALI ALC ARO + ! methanol vib fit EMB 11/21/89 +OH1 CT2 428.000 1.4200 ! ALLOW ALI ALC ARO + ! methanol vib fit EMB 11/21/89 +OH1 CT3 428.000 1.4200 ! ALLOW ALI ALC ARO + ! methanol vib fit EMB 11/21/89 +OH1 H 545.000 0.9600 ! ALLOW ALC ARO + ! EMB 11/21/89 methanol vib fit +OS CD 150.000 1.3340 ! ALLOW POL PEP + ! adm jr. 5/02/91, acetic acid pure solvent +OS CT3 340.000 1.4300 ! ALLOW POL PEP + ! adm jr., 4/05/91, for PRES CT1 from methylacetate +S CT2 198.000 1.8180 ! ALLOW ALI SUL ION + ! fitted to C-S s 9/26/92 (FL) +S CT3 240.000 1.8160 ! ALLOW ALI SUL ION + ! fitted to C-S s 9/26/92 (FL) +S HS 275.000 1.3250 ! ALLOW SUL ION + ! methanethiol pure solvent, adm jr., 6/22/92 +SM CT2 214.000 1.8160 ! ALLOW SUL ION + ! improved CSSC surface in DMDS 5/15/92 (FL) +SM CT3 214.000 1.8160 ! ALLOW SUL ION + ! improved CSSC surface in DMDS 5/15/92 (FL) +SM SM 173.000 2.0290 ! ALLOW SUL ION + ! improved CSSC surface in DMDS 5/15/92 (FL) +SS CS 205.000 1.8360 ! ALLOW SUL + ! methylthiolate 6-31+G* geom/freq, adm jr., 6/1/92 +HR1 CD 330.000 1.1100 ! acetaldehyde, benzaldehyde, 3ALP +O CD 720.000 1.2050 ! acetaldehyde, benzaldehyde, 3ALP. from stream/toppar_all27_na_bkb_modifications.str +CT2A CT1 222.500 1.5380 ! from CT2 CT1, Zhu +CT2 CT2A 222.500 1.5300 ! from CT2 CT2, Zhu +CT2A HA2 309.000 1.1110 ! from HA2 CT2, Zhu +CT2A CPH1 229.630 1.5000 ! from CT2 CPH1, Zhu +!ASP, CT2->CT2A +CT2A CC 200.000 1.5220 ! from CT2 CC, jshim +! RESI CYSM and PRES CYSD +CT1 CS 190.000 1.5380 ! from CT3 CS but lengthened; compare CT3 CT2 with CT2 CT1; kevo + +ANGLES +! +!V(angle) = Ktheta(Theta - Theta0)**2 +! +!V(Urey-Bradley) = Kub(S - S0)**2 +! +!Ktheta: kcal/mole/rad**2 +!Theta0: degrees +!Kub: kcal/mole/A**2 (Urey-Bradley) +!S0: A +! +!atom types Ktheta Theta0 Kub S0 +! +H NH2 CT1 50.000 111.00 ! From LSN HC-NH2-CT2 +NH2 CT1 CT1 67.700 110.00 ! From LSN NH2-CT2-CT2 +NH2 CT1 CT2 67.700 110.00 ! From LSN NH2-CT2-CT2 +NH2 CT1 CT3 67.700 110.00 ! From LSN NH2-CT2-CT2 +CT1 CD OH1 55.000 110.50 ! From ASPP CT2-CD-OH1 +CT3 CT1 CD 52.000 108.00 ! Ala cter +NH2 CT1 HB1 38.000 109.50 50.00 2.1400 ! From LSN NH2-CT2-HA +NH2 CT1 C 50.000 107.00 ! From ALA Dipep. NH1-CT2-C +! +!Indole/Tryptophan +CAI CAI CA 40.000 120.00 35.00 2.41620 ! from CA CA CA +CAI CA CA 40.000 120.00 35.00 2.41620 ! from CA CA CA +CPT CA CA 50.000 113.20 ! atm, methylindole, 1/17/04 +CPT CPT CA 50.000 110.00 ! atm, methylindole, 1/17/04 +CPT CAI CA 50.000 113.20 ! atm, methylindole, 1/17/04 +CPT CPT CAI 50.000 110.00 ! atm, methylindole, 1/17/04 +CPT CY CA 85.000 106.40 25.00 2.26100 ! atm, methylindole, 1/17/04 +CPT NY CA 85.000 112.00 ! atm, methylindole, 1/17/04 +CT2 CY CA 30.000 127.00 ! atm, methylindole, CT3 CY CA +CT2 CY CPT 30.000 126.70 ! atm, methylindole, 1/17/04 +CT3 CY CA 30.000 127.00 ! atm, methylindole, CT3 CY CA +CT3 CY CPT 30.000 126.70 ! atm, methylindole, 1/17/04 +CY CPT CA 130.000 133.50 ! atm, methylindole, 1/17/04 +CY CPT CAI 130.000 133.50 ! atm, methylindole, 1/17/04 +CY CPT CPT 85.000 108.00 ! atm, methylindole, 1/17/04 +CY CT2 CT1 58.350 114.00 ! from TRP crystal, JWK +CY CT2 CT3 58.350 114.00 ! from TRP crystal, JWK +H NY CA 28.000 126.00 ! trp, adm jr., 12/30/91 +H NY CAI 28.000 126.00 ! trp, adm jr., 12/30/91 +H NY CPT 28.000 126.00 ! trp, adm jr., 12/30/91 +HA2 CT2 CY 55.000 109.50 ! atm, methylindole, 1/17/04 +HA3 CT3 CY 55.000 109.50 ! atm, methylindole, 1/17/04 +HP CA CAI 30.000 120.00 22.00 2.15250 ! from HP CA CA +HP CAI CA 30.000 120.00 22.00 2.15250 ! from HP CA CA +HP CA CPT 30.000 122.00 22.00 2.14600 ! trp, adm jr., 12/30/91 +HP CAI CPT 30.000 122.00 22.00 2.14600 ! from HP CA CPT +HP CA CY 32.000 125.00 25.00 2.17300 ! JWK 05/14/91 new theta0 and r0UB from indole +HP CY CA 32.000 126.40 25.00 2.18600 ! trp, adm jr., 12/30/91 +HP CY CPT 32.000 126.40 25.00 2.25500 ! JWK 05/14/91 new theta0 and r0UB from indole +NY CA CY 85.000 110.50 25.00 2.24000 ! trp, adm jr., 12/30/91 +NY CA HP 32.000 125.00 25.00 2.17700 ! JWK 05/14/91 new theta0 and r0UB from indole +NY CPT CA 130.000 129.50 ! atm, methylindole, 1/17/04 +NY CPT CAI 130.000 129.50 ! atm, methylindole, 1/17/04 +NY CPT CPT 95.000 107.40 ! atm, methylindole, 1/17/04 +CA CA CA 40.000 120.00 35.00 2.41620 ! ALLOW ARO + ! JES 8/25/89 +CE1 CE1 CT2 48.00 123.50 ! + ! for 2-butene, yin/adm jr., 12/95 +CE1 CE1 CT3 48.00 123.50 ! + ! for 2-butene, yin/adm jr., 12/95 +CE1 CT2 CT3 32.00 112.20 ! + ! for 1-butene; from propene, yin/adm jr., 12/95 +CE2 CE1 CT2 48.00 126.00 ! + ! for 1-butene; from propene, yin/adm jr., 12/95 +CE2 CE1 CT3 47.00 125.20 ! + ! for propene, yin/adm jr., 12/95 +CP1 N C 60.000 117.0000 ! ALLOW PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +CP2 CP1 C 52.000 112.3000 ! ALLOW PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +CP2 CP1 CC 52.000 112.3000 ! ALLOW PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +CP2 CP1 CD 50.000 112.3000 ! ALLOW PRO PEP + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +CP2 CP2 CP1 70.000 108.5000 ! ALLOW PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +CP3 CP2 CP2 70.000 108.5000 ! ALLOW PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +CP3 N C 60.000 117.0000 ! ALLOW PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +CP3 N CP1 100.000 114.2000 ! ALLOW PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +CP3 NP CP1 100.000 111.0000 ! ALLOW PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +CPH2 NR1 CPH1 130.000 107.5000 ! ALLOW ARO + ! his, adm jr., 6/27/90 +CPH2 NR2 CPH1 130.000 104.0000 ! ALLOW ARO + ! his, adm jr., 6/27/90 +CPH2 NR3 CPH1 145.000 108.0000 ! ALLOW ARO + ! his, ADM JR., 7/20/89 +CT1 CT1 C 52.000 108.0000 ! ALLOW ALI PEP POL ARO + ! Alanine Dipeptide ab initio calc's (LK) +CT1 CT1 CC 52.000 108.0000 ! ALLOW ALI PEP POL ARO + ! adm jr. 4/05/91, for asn,asp,gln,glu and cters +CT1 CT1 CD 52.000 108.0000 ! ALLOW ALI PEP POL ARO + ! adm jr. 6/27/2012, for Thr with CT1 patch +CT1 CT1 CT1 53.350 111.00 8.00 2.56100 ! ALLOW ALI + ! alkane update, adm jr., 3/2/92 +CT1 CT2 CA 51.800 107.5000 ! ALLOW ALI ARO + ! PARALLH19 (JES) +CT1 CT2 CC 52.000 108.0000 ! ALLOW ALI PEP POL ARO + ! adm jr. 4/05/91, for asn,asp,gln,glu and cters +CT1 CT2 CD 52.000 108.0000 ! ALLOW ALI PEP POL ARO + ! adm jr. 5/02/91, acetic acid pure solvent +CT1 CT2 CPH1 58.350 113.0000 ! ALLOW ARO + ! his, ADM JR., 7/22/89, from CT2CT2CT, U-B omitted +CT1 CT2 CT1 58.350 113.50 11.16 2.56100 ! ALLOW ALI + ! alkane frequencies (MJF), alkane geometries (SF) +CT1 NH1 C 50.000 120.0000 ! ALLOW ALI PEP POL ARO + ! NMA Vib Modes (LK) +CT2 CA CA 45.800 122.3000 ! ALLOW ALI ARO + ! PARALLH19 (JES) +CT2 CPH1 CPH1 45.800 130.0000 ! ALLOW ARO + ! his, ADM JR., 7/22/89, FC=>CT2CA CA,BA=> CRYSTALS +CT2 CT1 C 52.000 108.0000 ! ALLOW ALI PEP POL ARO + ! Alanine Dipeptide ab initio calc's (LK) +CT2 CT1 CC 52.000 108.0000 ! ALLOW ALI PEP POL ARO + ! adm jr. 4/05/91, for asn,asp,gln,glu and cters +CT2A CT1 CC 52.000 108.0000 ! ALLOW ALI PEP POL ARO + ! adm jr. 4/05/91, for asn,asp,gln,glu and cters +CT2 CT1 CD 52.000 108.0000 ! ALLOW ALI PEP POL ARO + ! adm jr. 5/02/91, acetic acid pure solvent +CT2 CT1 CT1 53.350 111.00 8.00 2.56100 ! ALLOW ALI + ! alkane update, adm jr., 3/2/92 +CT2 CT2 C 52.000 108.0000 ! ALLOW ALI PEP POL ARO + ! from CT2 CT1 C, for lactams, adm jr. +CT2 CT2 CC 52.000 108.0000 ! ALLOW ALI PEP POL ARO + ! adm jr. 4/05/91, for asn,asp,gln,glu and cters +CT3 CT2 CC 52.000 108.0000 ! ALLOW ALI PEP POL ARO + ! adm jr. 4/05/91, for asn,asp,gln,glu and cters +CT2 CT2 CD 52.000 108.0000 ! ALLOW ALI PEP POL ARO + ! adm jr. 5/02/91, acetic acid pure solvent +CT2A CT2 CD 52.000 108.0000 ! for GLUP, ZHU +CT2 CT2 CT1 58.350 113.50 11.16 2.56100 ! ALLOW ALI + ! alkane frequencies (MJF), alkane geometries (SF) +CT2 CT2 CT2 58.350 113.60 11.16 2.56100 ! ALLOW ALI + ! alkane update, adm jr., 3/2/92 +CT2 CT3 CT1 58.350 113.50 11.16 2.56100 ! ALLOW ALI + ! alkane frequencies (MJF), alkane geometries (SF) +CT2 NC2 C 62.300 120.0000 ! ALLOW ALI POL PEP ARO + ! 107.5->120.0 to make planar Arg (KK) +CT2 NH1 C 50.000 120.0000 ! ALLOW ALI PEP POL ARO + ! NMA Vib Modes (LK) +CT2 OS CD 40.000 109.60 30.00 2.26510 ! ALLOW POL PEP + ! adm jr. 5/02/91, acetic acid pure solvent +CT3 CA CA 45.800 122.3000 ! ALLOW ALI ARO + ! toluene, adm jr., 3/7/92 +CT3 CPH1 CPH1 45.800 130.0000 ! ALLOW ARO + ! his, ADM JR., 7/22/89, FC=>CT2CA CA,BA=> CRYSTALS +CT3 CT1 C 52.000 108.0000 ! ALLOW ALI PEP POL ARO + ! Alanine Dipeptide ab initio calc's (LK) +CT3 CT1 CC 52.000 108.0000 ! ALLOW ALI PEP POL ARO + ! adm jr. 4/09/92, for ALA cter +CT3 CT1 CT1 53.350 108.50 8.00 2.56100 ! ALLOW ALI + ! alkane update, adm jr., 3/2/92 +CT3 CT1 CT2 53.350 114.00 8.00 2.56100 ! ALLOW ALI + ! alkane update, adm jr., 3/2/92 +CT3 CT1 CT3 53.350 114.00 8.00 2.56100 ! ALLOW ALI + ! alkane update, adm jr., 3/2/92 +CT3 CT2 CA 51.800 107.5000 ! ALLOW ALI ARO + ! ethylbenzene, adm jr., 3/7/92 +CT3 CT2 CPH1 58.350 113.0000 ! ALLOW ARO + ! his, ADM JR., 7/22/89, from CT2CT2CT, U-B omitted +CT3 CT2 CT1 58.350 113.50 11.16 2.56100 ! ALLOW ALI + ! alkane frequencies (MJF), alkane geometries (SF) +CT3 CT2 CT2 58.000 115.00 8.00 2.56100 ! ALLOW ALI + ! alkane update, adm jr., 3/2/92 +CT3 CT2 CT3 53.350 114.00 8.00 2.56100 ! ALLOW ALI + ! alkane update, adm jr., 3/2/92 +CT3 NC2 C 62.300 120.0000 ! ALLOW ALI POL PEP ARO + ! methylguanidinium, adm jr., 3/26/92 +CT3 NH1 C 50.000 120.0000 ! ALLOW ALI PEP POL ARO + ! NMA Vib Modes (LK) +CT3 OS CD 40.000 109.60 30.00 2.26510 ! ALLOW POL PEP + ! adm jr. 5/02/91, acetic acid pure solvent +CT3 S CT2 34.000 95.0000 ! ALLOW ALI SUL ION + ! expt. MeEtS, 3/26/92 (FL) +H NH1 C 34.000 123.0000 ! ALLOW PEP POL ARO + ! NMA Vib Modes (LK) +H NH1 CT1 35.000 117.0000 ! ALLOW PEP POL ARO ALI + ! NMA Vibrational Modes (LK) +H NH1 CT2 35.000 117.0000 ! ALLOW PEP POL ARO ALI + ! NMA Vibrational Modes (LK) +H NH1 CT3 35.000 117.0000 ! ALLOW PEP POL ARO ALI + ! NMA Vibrational Modes (LK) +H NH2 CC 50.000 120.0000 ! ALLOW POL PEP ARO + ! his, adm jr. 8/13/90 acetamide geometry and vibrations +H NH2 H 23.000 120.0000 ! ALLOW POL + ! adm jr. 8/13/90 acetamide geometry and vibrations +H NR1 CPH1 30.000 125.50 20.00 2.15000 ! ALLOW ARO + ! his, adm jr., 6/27/90 +H NR1 CPH2 30.000 127.00 20.00 2.14000 ! ALLOW ARO + ! his, adm jr., 6/27/90 +H NR3 CPH1 25.000 126.00 15.00 2.13000 ! ALLOW ARO + ! his, adm jr., 6/27/90 +H NR3 CPH2 25.000 126.00 15.00 2.09000 ! ALLOW ARO + ! his, adm jr., 6/27/90 +H OH1 CA 65.000 108.0000 ! ALLOW ALC ARO + ! JES 8/25/89 phenol +H OH1 CD 55.000 115.0000 ! ALLOW ALC ARO PEP POL + ! adm jr. 5/02/91, acetic acid pure solvent +H OH1 CT1 57.500 106.0000 ! ALLOW ALC ARO ALI + ! methanol vib fit EMB 11/21/89 +H OH1 CT2 57.500 106.0000 ! ALLOW ALC ARO ALI + ! methanol vib fit EMB 11/21/89 +H OH1 CT3 57.500 106.0000 ! ALLOW ALC ARO ALI + ! methanol vib fit EMB 11/21/89 +HA2 CP2 CP1 33.430 110.10 22.53 2.17900 ! ALLOW ALI PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +HA2 CP2 CP2 26.500 110.10 22.53 2.17900 ! ALLOW ALI PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +HA2 CP2 CP3 26.500 110.10 22.53 2.17900 ! ALLOW ALI PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +HA2 CP2 HA2 35.500 109.00 5.40 1.80200 ! ALLOW ALI PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +HA2 CP3 CP2 26.500 110.10 22.53 2.17900 ! ALLOW ALI PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +HA2 CP3 HA2 35.500 109.00 5.40 1.80200 ! ALLOW ALI PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +HA2 CS CT3 34.600 110.10 22.53 2.17900 ! ALLOW SUL + ! ethylthiolate 6-31+G* geom/freq, adm jr., 6/1/92 +HA2 CS HA2 35.500 108.40 14.00 1.77500 ! ALLOW SUL + ! methylthiolate 6-31+G* geom/freq, adm jr., 6/1/92 +HA3 CS HA3 35.500 108.40 14.00 1.77500 ! ALLOW SUL + ! methylthiolate 6-31+G* geom/freq, adm jr., 6/1/92 +HA1 CT1 C 33.000 109.50 30.00 2.16300 ! ALLOW ALI PEP POL ARO + ! alanine dipeptide, LK, replaced, adm jr., 5/09/91 +HA1 CT1 CD 33.000 109.50 30.00 2.16300 ! ALLOW ALI PEP POL ARO + ! adm jr. 5/02/91, acetic acid pure solvent +HA1 CT1 CT1 34.500 110.10 22.53 2.17900 ! ALLOW ALI + ! alkane update, adm jr., 3/2/92 +HA1 CT1 CT2 34.500 110.10 22.53 2.17900 ! ALLOW ALI + ! alkane update, adm jr., 3/2/92 +HA1 CT1 CT3 34.500 110.10 22.53 2.17900 ! ALLOW ALI + ! alkane update, adm jr., 3/2/92 +HA1 CT1 HA1 35.500 109.00 5.40 1.80200 ! TEST for test cpd + ! based on HA CT2 HA +HA2 CT2 C 33.000 109.50 30.00 2.16300 ! ALLOW ALI PEP POL ARO + ! alanine dipeptide, LK, replaced, adm jr., 5/09/91 +HA2 CT2 CA 49.300 107.5000 ! ALLOW ALI ARO + ! PARALLH19 (JES) +HA2 CT2 CC 33.000 109.50 30.00 2.16300 ! ALLOW ALI PEP POL ARO + ! adm jr. 4/05/91, for asn,asp,gln,glu and cters +HA2 CT2 CD 33.000 109.50 30.00 2.16300 ! ALLOW ALI PEP POL ARO + ! adm jr. 5/02/91, acetic acid pure solvent +HA2 CT2 CE1 45.00 111.50 ! + ! for 1-butene; from propene, yin/adm jr., 12/95 +HA2 CT2 CPH1 33.430 109.5000 ! ALLOW ARO + ! his, ADM JR., 7/22/89, from CT2CT2HA, U-B OMITTED +HA2 CT2 CT1 26.500 110.10 22.53 2.17900 ! ALLOW ALI + ! alkane frequencies (MJF), alkane geometries (SF) +HA2 CT2 CT2 26.500 110.10 22.53 2.17900 ! ALLOW ALI + ! alkane update, adm jr., 3/2/92 +HA2 CT2 CT3 34.600 110.10 22.53 2.17900 ! ALLOW ALI + ! alkane update, adm jr., 3/2/92 +HA2 CT2 HA2 35.500 109.00 5.40 1.80200 ! ALLOW ALI + ! alkane update, adm jr., 3/2/92 +HA3 CT3 C 33.000 109.50 30.00 2.16300 ! ALLOW ALI PEP POL ARO + ! alanine dipeptide, LK, replaced, adm jr., 5/09/91 +HA3 CT3 CA 49.300 107.5000 ! ALLOW ALI ARO + ! toluene, adm jr. 3/7/92 +HA3 CT3 CC 33.000 109.50 30.00 2.16300 ! ALLOW ALI PEP POL ARO + ! adm jr. 4/05/91, for asn,asp,gln,glu and cters +HA3 CT3 CD 33.000 109.50 30.00 2.16300 ! ALLOW ALI PEP POL ARO + ! adm jr. 5/02/91, acetic acid pure solvent +HA3 CT3 CE1 42.00 111.50 ! + ! for 2-butene, yin/adm jr., 12/95 +HA3 CT3 CPH1 33.430 109.5000 ! ALLOW ARO + ! his, ADM JR., 7/22/89, from CT2CT2HA, U-B OMITTED +HA3 CT3 CS 34.600 110.10 22.53 2.17900 ! ALLOW SUL + ! ethylthiolate 6-31+G* geom/freq, adm jr., 6/1/92 +HA3 CT3 CT1 33.430 110.10 22.53 2.17900 ! ALLOW ALI + ! alkane frequencies (MJF), alkane geometries (SF) +HA3 CT3 CT2 34.600 110.10 22.53 2.17900 ! ALLOW ALI + ! alkane update, adm jr., 3/2/92 +HA3 CT3 CT3 37.500 110.10 22.53 2.17900 ! ALLOW ALI + ! alkane update, adm jr., 3/2/92 +HA3 CT3 HA3 35.500 108.40 5.40 1.80200 ! ALLOW ALI + ! alkane update, adm jr., 3/2/92 +HE1 CE1 CE1 52.00 119.50 ! + ! for 2-butene, yin/adm jr., 12/95 +HE1 CE1 CE2 42.00 118.00 ! + ! for propene, yin/adm jr., 12/95 +HE1 CE1 CT2 40.00 116.00 ! + ! for 1-butene; from propene, yin/adm jr., 12/95 +HE1 CE1 CT3 22.00 117.00 ! + ! for propene, yin/adm jr., 12/95 +HE2 CE2 CE1 45.00 120.50 ! + ! for propene, yin/adm jr., 12/95 +HE2 CE2 CE2 55.50 120.50 ! + ! for ethene, yin/adm jr., 12/95 +HE2 CE2 HE2 19.00 119.00 ! + ! for propene, yin/adm jr., 12/95 +HB1 CP1 C 50.000 112.0000 ! ALLOW PEP PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +HB1 CP1 CC 50.000 112.0000 ! ALLOW PEP PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +HB1 CP1 CD 50.000 112.0000 ! ALLOW PEP POL PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +HB1 CP1 CP2 35.000 118.0000 ! ALLOW PEP PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +HB1 CT1 C 50.000 109.5000 ! ALLOW PEP + ! Alanine Dipeptide ab initio calc's (LK) +HB1 CT1 CC 50.000 109.5000 ! ALLOW PEP POL + ! adm jr. 4/05/91, for asn,asp,gln,glu and cters +HB1 CT1 CD 50.000 109.5000 ! ALLOW PEP POL + ! adm jr. 5/02/91, acetic acid pure solvent +HB1 CT1 CT1 35.000 111.0000 ! ALLOW PEP + ! Alanine Dipeptide ab initio calc's (LK) +HB1 CT1 CT2 35.000 111.0000 ! ALLOW PEP + ! Alanine Dipeptide ab initio calc's (LK) +HB1 CT1 CT3 35.000 111.0000 ! ALLOW PEP + ! Alanine Dipeptide ab initio calc's (LK) +HB2 CT2 C 50.000 109.5000 ! ALLOW PEP + ! Alanine Dipeptide ab initio calc's (LK) +HB2 CT2 CC 50.000 109.5000 ! ALLOW PEP POL + ! adm jr. 4/05/91, for asn,asp,gln,glu and cters +HB2 CT2 CD 50.000 109.5000 ! ALLOW PEP POL + ! adm jr. 5/02/91, acetic acid pure solvent +HB2 CT2 HB2 36.000 115.0000 ! ALLOW PEP + ! Alanine Dipeptide ab initio calc's (LK) +HC NC2 C 49.000 120.0000 ! ALLOW POL PEP ARO + ! 35.3->49.0 GUANIDINIUM (KK) +HC NC2 CT2 40.400 120.0000 ! ALLOW POL ALI + ! 107.5->120.0 to make planar Arg (KK) +HC NC2 CT3 40.400 120.0000 ! ALLOW POL ALI + ! methylguanidinium, adm jr., 3/26/92 +HC NC2 HC 25.000 120.0000 ! ALLOW POL + ! 40.0->25.0 GUANIDINIUM (KK) +HC NH2 CT2 50.000 111.0000 ! ALLOW POL + ! from HC NH2 CT3, neutral glycine, adm jr. +HC NH2 CT3 50.000 111.0000 ! ALLOW POL + ! methylamine geom/freq, adm jr., 6/2/92 +HC NH2 HC 39.000 106.5000 ! ALLOW POL + ! 40.0->25.0 GUANIDINIUM (KK) +HC NH3 CT1 30.000 109.50 20.00 2.07400 ! ALLOW POL ALI + ! new stretch and bend; methylammonium (KK 03/10/92) +HC NH3 CT2 30.000 109.50 20.00 2.07400 ! ALLOW POL ALI + ! new stretch and bend; methylammonium (KK 03/10/92) +HC NH3 CT3 30.000 109.50 20.00 2.07400 ! ALLOW POL ALI + ! new stretch and bend; methylammonium (KK 03/10/92) +HC NH3 HC 44.000 109.5000 ! ALLOW POL + ! new stretch and bend; methylammonium (KK 03/10/92) +HC NP CP1 33.000 109.50 4.00 2.05600 ! ALLOW POL ALI PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +HC NP CP3 33.000 109.50 4.00 2.05600 ! ALLOW POL ALI PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +HC NP HC 51.000 107.5000 ! ALLOW PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +HP CA CA 30.000 120.00 22.00 2.15250 ! ALLOW ARO + ! JES 8/25/89 benzene +HR1 CPH1 CPH1 22.000 130.00 15.00 2.21500 ! ALLOW ARO + ! adm jr., 6/27/90, his +HR3 CPH1 CPH1 25.000 130.00 20.00 2.20000 ! ALLOW ARO + ! adm jr., 3/24/92, maintain old aliphatic H VDW params +HS S CT2 38.800 95.0000 ! ALLOW SUL ION ALI + ! methanethiol pure solvent, adm jr., 6/22/92 +HS S CT3 43.000 95.0000 ! ALLOW SUL ION ALI + ! methanethiol pure solvent, adm jr., 6/22/92 +N C CP1 20.000 112.5000 ! ALLOW PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +N C CT1 20.000 112.5000 ! ALLOW ALI PEP POL ARO PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +N C CT2 20.000 112.5000 ! ALLOW ALI PEP POL ARO PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +N C CT3 20.000 112.5000 ! ALLOW ALI PEP POL ARO PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +N CP1 C 50.000 108.2000 ! ALLOW PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +N CP1 CC 50.000 108.2000 ! ALLOW PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +N CP1 CD 50.000 108.2000 ! ALLOW PRO PEP + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +N CP1 CP2 70.000 110.8000 ! ALLOW PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +N CP1 HB1 48.000 112.0000 ! ALLOW PEP PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +N CP3 CP2 70.000 110.5000 ! ALLOW PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +N CP3 HA2 48.000 108.0000 ! ALLOW PEP PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +NC2 C NC2 40.000 120.00 70.00 2.31 + ! mp2/6-311g** mgua vib data, adm jr., 1/04 + ! N-N distances: 2.29001, 2.31146, 2.33240 +NC2 CT2 CT2 67.700 107.5000 ! ALLOW ALI POL + ! arg, (DS) +NC2 CT2 HA2 56.500 107.5000 ! ALLOW ALI POL + ! mp2/6-311g** mgua vib data, adm jr., 1/04 +NC2 CT3 HA3 56.5000 107.5000 ! ALLOW ALI POL + ! mp2/6-311g** mgua vib data, adm jr., 1/04 +NH1 C CP1 80.000 116.5000 ! ALLOW PEP PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +NH1 C CT1 80.000 116.5000 ! ALLOW ALI PEP POL ARO + ! NMA Vib Modes (LK) +NH1 C CT2 80.000 116.5000 ! ALLOW ALI PEP POL ARO + ! NMA Vib Modes (LK) +NH1 C CT3 80.000 116.5000 ! ALLOW ALI PEP POL ARO + ! NMA Vib Modes (LK) +NH1 CT1 C 50.000 107.0000 ! ALLOW PEP POL ARO ALI + ! Alanine Dipeptide ab initio calc's (LK) +NH1 CT1 CC 50.000 107.0000 ! ALLOW PEP POL ARO ALI + ! adm jr. 4/05/91, for asn,asp,gln,glu and cters +NH1 CT1 CD 50.000 107.0000 ! ALLOW PEP POL ARO ALI + ! adm jr. 5/02/91, acetic acid pure solvent +NH1 CT1 CT1 70.000 113.5000 ! ALLOW ALI PEP POL ARO + ! Alanine Dipeptide ab initio calc's (LK) +NH1 CT1 CT2 70.000 113.5000 ! ALLOW ALI PEP POL ARO + ! Alanine Dipeptide ab initio calc's (LK) +NH1 CT1 CT3 70.000 113.5000 ! ALLOW ALI PEP POL ARO + ! Alanine Dipeptide ab initio calc's (LK) +NH1 CT1 HB1 48.000 108.0000 ! ALLOW PEP + ! Alanine Dipeptide ab initio calc's (LK) +NH1 CT2 C 50.000 107.0000 ! ALLOW PEP POL ARO ALI + ! Alanine Dipeptide ab initio calc's (LK) +NH1 CT2 CC 50.000 107.0000 ! ALLOW PEP POL ARO ALI + ! adm jr. 5/20/92, for asn,asp,gln,glu and cters +NH1 CT2 CD 50.000 107.0000 ! ALLOW PEP POL ARO ALI + ! adm jr. 5/02/91, acetic acid pure solvent +NH1 CT2 CT2 70.000 113.5000 ! ALLOW ALI PEP POL ARO + ! from NH1 CT1 CT2, for lactams, adm jr. +NH1 CT2 HA2 51.500 109.5000 ! ALLOW ALI PEP POL ARO + ! from NH1 CT3 HA, for lactams, adm jr. +NH1 CT2 HB2 48.000 108.0000 ! ALLOW PEP + ! Alanine Dipeptide ab initio calc's (LK) +NH1 CT3 HA3 51.500 109.5000 ! ALLOW ALI PEP POL ARO + ! NMA crystal (JCS) +NH2 CC CP1 80.000 112.5000 ! ALLOW ALI PEP POL ARO PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +NH2 CC CT1 50.000 116.50 50.00 2.45000 ! ALLOW ALI PEP POL ARO + ! adm jr. 8/13/90 acetamide geometry and vibrations +NH2 CC CT2 50.000 116.50 50.00 2.45000 ! ALLOW ALI PEP POL ARO + ! adm jr. 8/13/90 acetamide geometry and vibrations +NH2 CC CT3 50.000 116.50 50.00 2.45000 ! ALLOW ALI PEP POL ARO + ! adm jr. 8/13/90 acetamide geometry and vibrations +NH2 CC HA1 44.000 111.00 50.00 1.98000 ! ALLOW POL + ! adm jr., 5/13/91, formamide geometry and vibrations +NH2 CT2 HB2 38.000 109.50 50.00 2.14000 + !from NH2 CT3 HA, neutral glycine, adm jr. +NH2 CT2 CD 52.000 108.0000 + !from CT2 CT2 CD, neutral glycine, adm jr. +NH2 CT2 CT2 67.700 110.0000 ! ALLOW ALI POL + !from NH3 CT2 CT2, neutral lysine +NH2 CT2 HA2 38.000 109.50 50.00 2.14000 + !from NH2 CT3 HA, neutral lysine +NH2 CT3 HA3 38.000 109.50 50.00 2.14000 ! ALLOW POL + ! methylamine geom/freq, adm jr., 6/2/92 +NH3 CT1 C 43.700 110.0000 ! ALLOW PEP POL ARO ALI + ! new aliphatics, adm jr., 2/3/92 +NH3 CT1 CC 43.700 110.0000 ! ALLOW PEP POL ARO ALI + ! adm jr. 4/05/91, for asn,asp,gln,glu and cters +NH3 CT1 CT1 67.700 110.0000 ! ALLOW ALI POL + ! new aliphatics, adm jr., 2/3/92 +NH3 CT1 CT2 67.700 110.0000 ! ALLOW ALI POL + ! new aliphatics, adm jr., 2/3/92 +NH3 CT1 CT3 67.700 110.0000 ! ALLOW ALI POL + ! new aliphatics, adm jr., 2/3/92 +NH3 CT1 HB1 51.500 107.5000 ! ALLOW ALI POL PEP + ! new aliphatics, adm jr., 2/3/92 +NH3 CT2 C 43.700 110.0000 ! ALLOW PEP POL ARO ALI + ! alanine (JCS) +NH3 CT2 CC 43.700 110.0000 ! ALLOW PEP POL ARO ALI + ! adm jr. 4/05/91, for asn,asp,gln,glu and cters +NH3 CT2 CD 43.700 110.0000 ! ALLOW PEP POL ARO ALI + ! adm jr. 5/02/91, acetic acid pure solvent +NH3 CT2 CT2 67.700 110.0000 ! ALLOW ALI POL + ! methylammonium +NH3 CT2 CT3 67.700 110.0000 ! ALLOW ALI POL + ! ethylammonium +NH3 CT2 HA2 45.000 107.50 35.00 2.10100 ! ALLOW ALI POL + ! new stretch and bend; methylammonium (KK 03/10/92) +NH3 CT2 HB2 51.500 107.5000 ! ALLOW ALI POL PEP + ! for use on NTER -- from NH3 CT2HA (JCS) -- (LK) +NH3 CT3 HA3 45.000 107.50 35.00 2.10100 ! ALLOW ALI POL + ! new stretch and bend; methylammonium (KK 03/10/92) +NP CP1 C 50.000 106.0000 ! ALLOW PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +NP CP1 CC 50.000 106.0000 ! ALLOW PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +NP CP1 CD 50.000 106.0000 ! ALLOW PRO PEP + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +NP CP1 CP2 70.000 108.5000 ! ALLOW PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +NP CP1 HB1 51.500 107.5000 ! ALLOW ALI POL PEP PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +NP CP3 CP2 70.000 108.5000 ! ALLOW PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +NP CP3 HA2 51.500 109.1500 ! ALLOW PEP PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +NR1 CPH1 CPH1 130.000 106.0000 ! ALLOW ARO + ! his, ADM JR., 7/20/89 +NR1 CPH1 CT2 45.800 124.0000 ! ALLOW ARO + ! his, ADM JR., 7/22/89, FC FROM CA CT2CT +NR1 CPH1 CT3 45.800 124.0000 ! ALLOW ARO + ! his, ADM JR., 7/22/89, FC FROM CA CT2CT +NR1 CPH1 HR3 25.000 124.00 20.00 2.14000 ! ALLOW ARO + ! adm jr., 3/24/92, maintain old aliphatic H VDW params +NR1 CPH2 HR1 25.000 122.50 20.00 2.14000 ! ALLOW ARO + ! his, adm jr., 6/27/90 +NR2 CPH1 CPH1 130.000 110.0000 ! ALLOW ARO + ! his, ADM JR., 7/20/89 +NR2 CPH1 CT2 45.800 120.0000 ! ALLOW ARO + ! his, ADM JR., 7/22/89, FC FROM CA CT2CT +NR2 CPH1 HR3 25.000 120.00 20.00 2.14000 ! ALLOW ARO + ! adm jr., 3/24/92, maintain old aliphatic H VDW params +NR2 CPH2 HR1 25.000 125.00 20.00 2.12000 ! ALLOW ARO + ! his, adm jr., 6/27/90 +NR2 CPH2 NR1 130.000 112.5000 ! ALLOW ARO + ! his, adm jr., 6/27/90 +NR3 CPH1 CPH1 145.000 108.0000 ! ALLOW ARO + ! his, ADM JR., 7/20/89 +NR3 CPH1 CT2 45.800 122.0000 ! ALLOW ARO + ! his, ADM JR., 7/22/89, FC FROM CA CT2CT +NR3 CPH1 HR1 22.000 122.00 15.00 2.18000 ! ALLOW ARO + ! his, adm jr., 6/27/90 +NR3 CPH2 HR2 32.000 126.00 25.00 2.14000 ! ALLOW ARO + ! his, adm jr., 6/27/90 +NR3 CPH2 NR3 145.000 108.0000 ! ALLOW ARO + ! his, ADM JR., 7/20/89 +O C CP1 80.000 118.0000 ! ALLOW PEP PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +O C CT1 80.000 121.0000 ! ALLOW ALI PEP POL ARO + ! Alanine Dipeptide ab initio calc's (LK) +O C CT2 80.000 121.0000 ! ALLOW ALI PEP POL ARO + ! Alanine Dipeptide ab initio calc's (LK) +O C CT3 80.000 121.0000 ! ALLOW ALI PEP POL ARO + ! Alanine Dipeptide ab initio calc's (LK) +O C H 50.000 121.7000 ! ALLOW PEP POL ARO + ! acetaldehyde (JCS) +O C N 80.000 122.5000 ! ALLOW PRO PEP POL ARO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +O C NH1 80.000 122.5000 ! ALLOW PEP POL ARO + ! NMA Vib Modes (LK) +O CC CP1 80.000 118.0000 ! ALLOW ALI PEP POL ARO PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +O CC CT1 15.000 121.00 50.00 2.44000 ! ALLOW ALI PEP POL ARO + ! adm jr. 4/10/91, acetamide update +O CC CT2 15.000 121.00 50.00 2.44000 ! ALLOW ALI PEP POL ARO + ! adm jr. 4/10/91, acetamide update +O CC CT3 15.000 121.00 50.00 2.44000 ! ALLOW ALI PEP POL ARO + ! adm jr. 4/10/91, acetamide update +O CC HA1 44.000 122.0000 ! ALLOW POL + ! adm jr., 5/13/91, formamide geometry and vibrations +O CC NH2 75.000 122.50 50.00 2.37000 ! ALLOW POL PEP ARO + ! adm jr. 4/10/91, acetamide update +OB CD CP1 70.000 125.00 20.00 2.44200 ! ALLOW ALI PEP POL ARO PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +OB CD CT1 70.000 125.00 20.00 2.44200 ! ALLOW ALI PEP POL ARO + ! adm jr. 5/02/91, acetic acid pure solvent +OB CD CT2 70.000 125.00 20.00 2.44200 ! ALLOW ALI PEP POL ARO + ! adm jr. 5/02/91, acetic acid pure solvent +OB CD CT3 70.000 125.00 20.00 2.44200 ! ALLOW ALI PEP POL ARO + ! adm jr. 5/02/91, acetic acid pure solvent +OC CA CA 40.000 120.0000 ! ALLOW POL ARO + ! adm jr. 8/27/91, phenoxide +OC CC CP1 40.000 118.00 50.00 2.38800 ! ALLOW ALI PEP POL ARO ION PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +OC CC CT1 40.000 118.00 50.00 2.38800 ! ALLOW ALI PEP POL ARO ION + ! adm jr. 7/23/91, correction, ACETATE (KK) +OC CC CT2 40.000 118.00 50.00 2.38800 ! ALLOW ALI PEP POL ARO ION + ! adm jr. 7/23/91, correction, ACETATE (KK) +OC CC CT3 40.000 118.00 50.00 2.38800 ! ALLOW ALI PEP POL ARO ION + ! adm jr. 7/23/91, correction, ACETATE (KK) +OC CC OC 100.000 124.00 70.00 2.22500 ! ALLOW POL ION PEP ARO + ! adm jr. 7/23/91, correction, ACETATE (KK) +OC CT2 CT3 65.000 122.0000 ! ALLOW ALC + ! ethoxide 6-31+G* geom/freq, adm jr., 6/1/92 +OC CT2 HA2 65.000 118.3000 ! ALLOW ALC + ! ethoxide 6-31+G* geom/freq, adm jr., 6/1/92 +OC CT3 HA3 65.000 118.3000 ! ALLOW ALC + ! methoxide 6-31+G* geom/freq, adm jr., 6/1/92 +OH1 CA CA 45.200 120.0000 ! ALLOW ARO ALC + ! PARALLH19 WITH [122.3] (JES) +OH1 CD CT2 55.000 110.5000 ! ALLOW ALI PEP POL ARO ALC + ! adm jr, 10/17/90, acetic acid vibrations +OH1 CD CT3 55.000 110.5000 ! ALLOW ALI PEP POL ARO ALC + ! adm jr, 10/17/90, acetic acid vibrations +OH1 CD OB 50.000 123.00 210.00 2.26200 ! ALLOW PEP POL ARO ALC + ! adm jr, 10/17/90, acetic acid vibrations +OH1 CT1 CT1 75.700 110.1000 ! ALLOW ALI ALC ARO + ! MeOH, EMB, 10/10/89 +OH1 CT1 CT3 75.700 110.1000 ! ALLOW ALI ALC ARO + ! MeOH, EMB, 10/10/89 +OH1 CT1 HA1 45.900 108.8900 ! ALLOW ALI ALC ARO + ! MeOH, EMB, 10/10/89 +OH1 CT2 CT1 75.700 110.1000 ! ALLOW ALI ALC ARO + ! MeOH, EMB, 10/10/89 +OH1 CT2 CT2 75.700 110.1000 ! ALLOW ALI ALC ARO + ! MeOH, EMB, 10/10/89 +OH1 CT2 CT3 75.700 110.1000 ! ALLOW ALI ALC ARO + ! MeOH, EMB, 10/10/89 +OH1 CT2 HA2 45.900 108.8900 ! ALLOW ALI ALC ARO + ! MeOH, EMB, 10/10/89 +OH1 CT3 HA3 45.900 108.8900 ! ALLOW ALI ALC ARO + ! MeOH, EMB, 10/10/89 +OS CD CP1 55.000 109.00 20.00 2.32600 ! ALLOW POL PEP PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +OS CD CT1 55.000 109.00 20.00 2.32600 ! ALLOW POL PEP + ! adm jr., 4/05/91, for PRES CT1 from methylacetate +OS CD CT2 55.000 109.00 20.00 2.32600 ! ALLOW POL PEP + ! adm jr., 4/05/91, for PRES CT1 from methylacetate +OS CD CT3 55.000 109.00 20.00 2.32600 ! ALLOW POL PEP + ! adm jr., 4/05/91, for PRES CT1 from methylacetate +OS CD OB 90.000 125.90 160.00 2.25760 ! ALLOW PEP POL + ! adm jr. 3/19/92, from lipid methyl acetate +OS CT2 HA2 60.000 109.5000 ! ALLOW PEP POL + ! adm jr. 4/05/91, for PRES CT1 from methyl acetate +OS CT3 HA3 60.000 109.5000 ! ALLOW PEP POL + ! adm jr. 4/05/91, for PRES CT1 from methyl acetate +S CT2 CT1 58.000 112.5000 ! ALLOW ALI SUL ION + ! as in expt.MeEtS & DALC crystal, 5/15/92 +S CT2 CT2 58.000 114.5000 ! ALLOW ALI SUL ION + ! expt. MeEtS, 3/26/92 (FL) +S CT2 CT3 58.000 114.5000 ! ALLOW ALI SUL ION + ! expt. MeEtS, 3/26/92 (FL) +S CT2 HA2 46.100 111.3000 ! ALLOW ALI SUL ION + ! vib. freq. and HF/6-31G* geo. (DTN) 8/24/90 +S CT3 HA3 46.100 111.3000 ! ALLOW ALI SUL ION + ! vib. freq. and HF/6-31G* geo. (DTN) 8/24/90 +SM CT2 CT1 58.000 112.5000 ! ALLOW ALI SUL ION + ! as in expt.MeEtS & DALC crystal, 5/15/92 +SM CT2 CT3 58.000 112.5000 ! ALLOW ALI SUL ION + ! diethyldisulfide, as in expt.MeEtS & DALC crystal, 5/15/92 +SM CT2 HA2 38.000 111.0000 ! ALLOW ALI SUL ION + ! new S-S atom type 8/24/90 +SM CT3 HA3 38.000 111.0000 ! ALLOW ALI SUL ION + ! new S-S atom type 8/24/90 +SM SM CT2 72.500 103.3000 ! ALLOW ALI SUL ION + ! expt. dimethyldisulfide, 3/26/92 (FL) +SM SM CT3 72.500 103.3000 ! ALLOW ALI SUL ION + ! expt. dimethyldisulfide, 3/26/92 (FL) +SS CS CT3 55.000 118.0000 ! ALLOW SUL + ! ethylthiolate 6-31+G* geom/freq, adm jr., 6/1/92 +SS CS HA2 40.000 112.3000 ! ALLOW SUL + ! methylthiolate 6-31+G* geom/freq, adm jr., 6/1/92 +SS CS HA3 40.000 112.3000 ! ALLOW SUL + ! methylthiolate 6-31+G* geom/freq, adm jr., 6/1/92 +O CD HR1 75.000 121.0000 ! acetaldehyde, benzaldehyde, 3ALP, retinal +!For GLU/HSP, Zhu +NH1 CT1 CT2A 70.000 113.5000 ! from NH1 CT1 CT2 +HB1 CT1 CT2A 35.000 111.0000 ! from HB1 CT1 CT2 +CT2A CT1 C 52.000 108.0000 ! from CT2 CT1 C +CT1 CT2A HA2 26.500 110.1000 22.53 2.17900 ! from HA2 CT2 CT1 +CT1 CT2A CT2 58.350 113.5000 11.16 2.56100 ! from CT2 CT2 CT1 +HA2 CT2A HA2 35.500 109.0000 5.40 1.80200 ! from HA2 CT2 HA2 +HA2 CT2A CT2 26.500 110.1000 22.53 2.17900 ! from HA2 CT2 CT2 +CT2A CT2 HA2 26.500 110.1000 22.53 2.17900 ! from HA2 CT2 CT2 +CT2A CT2 CC 52.000 108.0000 ! from CT2 CT2 CC +CT1 CT2A CPH1 58.350 113.0000 ! from CT1 CT2 CPH1 +HA2 CT2A CPH1 33.430 109.5000 ! from HA2 CT2 CPH1 +CT2A CPH1 CPH1 45.800 130.0000 ! from CT2 CPH1 CPH1 +CT2A CPH1 NR3 45.800 122.0000 ! from NR3 CPH1 CT2 +!ASP, CT2->CT2A, jshim +CT1 CT2A CC 52.000 108.0000 ! from CT1 CT2 CC +HA2 CT2A CC 33.000 109.5000 30.00 2.16300 ! from HA2 CT2 CC +OC CC CT2A 40.000 118.0000 50.00 2.38800 ! from OC CC CT2 +NH3 CT1 CT2A 67.700 110.0000 ! from NH3 CT1 CT2 +CT2A CT1 CD 52.000 108.0000 ! from CT2 CT1 CD +! RESI CYSM and PRES CYSD +NH2 CT1 CS 67.700 110.0000 ! from NH2 CT1 CT2 , kevo +CS CT1 C 52.000 108.0000 ! from CT2 CT1 C , kevo +CS CT1 CC 52.000 108.0000 ! from CT2 CT1 CC , kevo +CS CT1 CD 52.000 108.0000 ! from CT2 CT1 CD , kevo +HB1 CT1 CS 35.000 111.0000 ! from HB1 CT1 CT2 , kevo +NH1 CT1 CS 70.000 113.5000 ! from NH1 CT1 CT2 , kevo +NH3 CT1 CS 67.700 110.0000 ! from NH3 CT1 CT2 , kevo +SS CS CT1 55.000 118.0000 ! from SS CS CT3 , kevo +HA2 CS CT1 34.600 110.10 22.53 2.17900 ! from HA2 CS CT3 to be consistent with SS CS CT1, kevo +! PRES SERD +OC CT2 CT1 65.000 122.0000 ! from OC CT2 CT3 , kevo + +DIHEDRALS +! +!V(dihedral) = Kchi(1 + cos(n(chi) - delta)) +! +!Kchi: kcal/mole +!n: multiplicity +!delta: degrees +! +!atom types Kchi n delta +! +!Neutral N terminus +NH2 CT1 C O 0.0000 1 0.00 +NH2 CT1 C NH1 0.0000 1 0.00 +H NH2 CT1 CT1 0.0000 1 0.00 +H NH2 CT1 C 0.0000 1 0.00 +H NH2 CT1 HB1 0.1100 3 0.00 ! From LSN HC-NH2-CT2-HA +H NH2 CT1 CT2 0.1100 3 0.00 ! From LSN HC-NH2-CT2-CT2 +H NH2 CT1 CT3 0.1100 3 0.00 ! From LSN HC-NH2-CT2-CT2 +!Indole/Tryptophan +CAI CA CA CAI 3.1000 2 180.00 ! from CA CA CA CA +CA CPT CPT CA 3.0000 2 180.00 ! atm, methylindole, 1/17/04 +CAI CPT CPT CAI 3.0000 2 180.00 ! atm, methylindole, 1/17/04 +CA CY CPT CA 3.0000 2 180.00 ! atm, methylindole, 1/17/04 +CA CY CPT CAI 3.0000 2 180.00 ! atm, methylindole, 1/17/04 +CA NY CPT CA 3.0000 2 180.00 ! atm, methylindole, 1/17/04 +CPT CA CA CA 3.0000 2 180.00 ! JWK 05/14/91 fit to indole +CPT CPT CA CA 3.0000 2 180.00 ! JWK 05/14/91 fit to indole +CA NY CPT CAI 3.0000 2 180.00 ! atm, methylindole, 1/17/04 +CPT CAI CA CA 3.0000 2 180.00 ! JWK 05/14/91 fit to indole +CPT CPT CAI CA 3.0000 2 180.00 ! JWK 05/14/91 fit to indole +CPT CPT CY CA 5.0000 2 180.00 ! atm, methylindole, 1/17/04 +CPT CPT NY CA 6.5000 2 180.00 ! atm, methylindole, 1/17/04 +CT3 CY CPT CA 2.5000 2 180.00 ! atm, methylindole, r6r5 +CT3 CY CPT CAI 2.5000 2 180.00 ! atm, methylindole, r6r5 +CT3 CY CPT CPT 3.0000 2 180.00 ! atm, methylindole, meth +CT2 CY CPT CA 2.5000 2 180.00 ! atm, methylindole, r6r5 +CT2 CY CPT CAI 2.5000 2 180.00 ! atm, methylindole, r6r5 +CT2 CY CPT CPT 3.0000 2 180.00 ! atm, methylindole, meth +CY CA NY CPT 6.0000 2 180.00 ! atm, methylindole, 1/17/04 +CY CPT CA CA 4.0000 2 180.00 ! atm, methylindole, 1/17/04 +CY CPT CPT CA 4.0000 2 180.00 ! atm, methylindole, 1/17/04 +CY CPT CAI CA 4.0000 2 180.00 ! atm, methylindole, 1/17/04 +CY CPT CPT CAI 4.0000 2 180.00 ! atm, methylindole, 1/17/04 +H NY CA CY 0.0500 2 180.00 ! atm, methylindole, 1/17/04 +H NY CPT CA 0.2000 2 180.00 ! atm, methylindole, 1/17/04 +H NY CPT CAI 0.2000 2 180.00 ! atm, methylindole, 1/17/04 +H NY CPT CPT 0.8500 2 180.00 ! atm, methylindole, 1/17/04 +HP CAI CA CA 4.2000 2 180.00 ! from HP CA CA CA +HP CA CA CPT 3.0000 2 180.00 ! JWK 05/14/91 fit to indole +HP CA CPT CPT 3.0000 2 180.00 ! JWK indole 05/14/91 +HP CA CPT CY 4.0000 2 180.00 ! atm, methylindole, 1/17/04 +HP CA CA CAI 4.2000 2 180.00 ! from HP CA CA CA +HP CA CAI CPT 3.0000 2 180.00 ! from HP CA CA CPT +HP CAI CA HP 2.4000 2 180.00 ! from HP CA CA HP +HP CAI CPT CPT 3.0000 2 180.00 ! from HP CA CPT CPT +HP CAI CPT CY 4.0000 2 180.00 ! from HP CA CPT CY, r6r5 +HP CA CY CPT 2.8000 2 180.00 ! adm jr., 12/30/91, for jwk +HP CA CY CT3 1.2000 2 180.00 ! atm, methylindole +HP CA CY CT2 1.2000 2 180.00 ! atm, methylindole +HP CA NY CPT 2.6000 2 180.00 ! adm jr., 12/30/91, for jwk +HP CA NY H 0.4000 2 180.00 ! JWK 05/14/91 fit to indole +HP CY CA HP 1.0000 2 180.00 ! JWK 05/14/91 fit to indole +HP CY CPT CA 2.8000 2 180.00 ! JWK 05/14/91 fit to indole +HP CY CPT CAI 2.8000 2 180.00 ! JWK 05/14/91 fit to indole +HP CY CPT CPT 2.6000 2 180.00 ! JWK 05/14/91 fit to indole +NY CA CY CPT 5.0000 2 180.00 ! atm, methylindole, 1/17/04 +NY CA CY CT3 2.5000 2 180.00 ! atm, methylindole, from NY CA CY CT3 +NY CA CY CT2 2.5000 2 180.00 ! atm, methylindole, from NY CA CY CT3 +NY CA CY HP 3.5000 2 180.00 ! JWK indole 05/14/91 +NY CPT CA CA 3.0000 2 180.00 ! atm, methylindole, 1/17/04, r6r5 +NY CPT CA HP 3.0000 2 180.00 ! JWK 05/14/91 fit to indole, r6r5 +NY CPT CPT CA 4.0000 2 180.00 ! atm, methylindole, 1/17/04, bfly +NY CPT CAI CA 3.0000 2 180.00 ! atm, methylindole, 1/17/04 +NY CPT CAI HP 3.0000 2 180.00 ! JWK 05/14/91 fit to indole, r6r5 +NY CPT CPT CAI 4.0000 2 180.00 ! atm, methylindole, 1/17/04, bfly +NY CPT CPT CY 6.5000 2 180.00 ! JWK 05/14/91 fit to indole, r5 t1 +CT3 CT2 CY CA 0.3800 2 0.00 ! trp, from ethylbenzene, adm jr., 3/7/92 +CT3 CT2 CY CPT 0.2500 2 180.00 ! atm 1/14/04 3-ethylindole +CT3 CT2 CY CPT 0.3000 3 0.00 ! atm 1/14/04 3-ethylindole +HA3 CT3 CY CA 0.0100 3 0.00 ! atm, methylindole, 1/17/04 +HA3 CT3 CY CPT 0.2000 3 0.00 ! atm, methylindole, 1/17/04 +HA2 CT2 CY CA 0.0100 3 0.00 ! atm, methylindole, 1/17/04 +HA2 CT2 CY CPT 0.2000 3 0.00 ! atm, methylindole, 1/17/04 +X CS SS X 0.0000 3 0.20 ! guess + !from methanethiol, HS S CT3 HA + !adm jr., 7/01 +C CT1 NH1 C 0.2000 1 180.00 ! ALLOW PEP + ! ala dipeptide update for new C VDW Rmin, adm jr., 3/3/93c +C CT2 NH1 C 0.2000 1 180.00 ! ALLOW PEP + ! ala dipeptide update for new C VDW Rmin, adm jr., 3/3/93c +C N CP1 C 0.8000 3 0.00 ! ALLOW PRO PEP + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +CA CA CA CA 3.1000 2 180.00 ! ALLOW ARO + ! JES 8/25/89 +!CA CT2 CT1 C 0.0400 3 0.00 ! ALLOW ARO + ! 2.7 kcal/mole CH3 rot in ethylbenzene, adm jr, 3/7/92 +CC CP1 N C 0.8000 3 0.00 ! ALLOW PRO PEP + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +CC CT1 CT2 CA 0.0400 3 0.00 ! ALLOW ARO + ! 2.7 kcal/mole CH3 rot in ethylbenzene, adm jr, 3/7/92 +CC CT1 NH1 C 0.2000 1 180.00 ! ALLOW PEP POL + ! ala dipeptide update for new C VDW Rmin, adm jr., 3/3/93c +!CC CT2 NH1 C 0.2000 1 180.00 ! ALLOW PEP POL +! ! Alanine dipeptide; NMA; acetate; etc. adm jr., 3/3/93c +CC CT2 NH1 C 2.0000 1 180.00 ! ALLOW PEP POL + ! Based on Gly3 data from graf et al, RB 7/1/11 +CD CP1 N C 0.0000 1 180.00 ! ALLOW PRO PEP + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +CD CT1 NH1 C 0.2000 1 180.00 ! ALLOW PEP POL + ! ala dipeptide update for new C VDW Rmin, adm jr., 3/3/93c +!CD CT2 NH1 C 0.2000 1 180.00 ! ALLOW PEP POL +! ! Alanine dipeptide; NMA; acetate; etc. backbon adm jr., 3/3/93c +CD CT2 NH1 C 2.0000 1 180.00 ! ALLOW PEP POL + ! Based on Gly3 data from graf et al, RB 7/1/11 +CE1 CE1 CT3 HA3 0.0300 3 0.00 ! + ! for butene, yin/adm jr., 12/95 +CE2 CE1 CT2 CT3 0.5000 1 180.00 ! + ! 1-butene, adm jr., 2/00 update +CE2 CE1 CT2 CT3 1.3000 3 180.00 ! + ! 1-butene, adm jr., 2/00 update +CE2 CE1 CT2 HA2 0.1200 3 0.00 ! + ! for butene, yin/adm jr., 12/95 +CE2 CE1 CT3 HA3 0.0500 3 180.00 ! + ! for propene, yin/adm jr., 12/95 +CP1 C N CP1 2.7500 2 180.00 ! ALLOW PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +CP1 C N CP1 0.3000 4 0.00 ! ALLOW PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +CP2 CP1 N C 0.8000 3 0.00 ! ALLOW PRO PEP + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +CP2 CP3 N C 0.0000 3 180.00 ! ALLOW PRO PEP + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +CP2 CP3 N CP1 0.1000 3 0.00 ! ALLOW PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +CP2 CP3 NP CP1 0.0800 3 0.00 ! ALLOW PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +CP3 N C CP1 2.7500 2 180.00 ! ALLOW PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +CP3 N C CP1 0.3000 4 0.00 ! ALLOW PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +CP3 N CP1 C 0.1000 3 0.00 ! ALLOW PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +CP3 N CP1 CC 0.1000 3 0.00 ! ALLOW PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +CP3 N CP1 CP2 0.1000 3 0.00 ! ALLOW PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +CP3 NP CP1 C 0.0800 3 0.00 ! ALLOW PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +CP3 NP CP1 CC 0.0800 3 0.00 ! ALLOW PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +CP3 NP CP1 CD 0.0800 3 0.00 ! ALLOW PRO PEP + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +CP3 NP CP1 CP2 0.0800 3 0.00 ! ALLOW PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +CPH2 NR1 CPH1 CPH1 14.0000 2 180.00 ! ALLOW ARO + ! his, ADM JR., 7/20/89 +CPH2 NR2 CPH1 CPH1 14.0000 2 180.00 ! ALLOW ARO + ! his, ADM JR., 7/20/89 +CPH2 NR3 CPH1 CPH1 12.0000 2 180.00 ! ALLOW ARO + ! his, ADM JR., 7/20/89 +CT1 C N CP1 2.7500 2 180.00 ! ALLOW PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +CT1 C N CP1 0.3000 4 0.00 ! ALLOW PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +CT1 C N CP3 2.7500 2 180.00 ! ALLOW PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +CT1 C N CP3 0.3000 4 0.00 ! ALLOW PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +CT1 C NH1 CT1 1.6000 1 0.00 ! ALLOW PEP + ! Revised to adjust NMA cis/trans energy difference. (LK) +CT1 C NH1 CT1 2.5000 2 180.00 ! ALLOW PEP + ! Gives appropriate NMA cis/trans barrier. (LK) +CT1 CT1 NH1 C 1.8000 1 0.00 ! ALLOW PEP + ! ala dipeptide update for new C VDW Rmin, adm jr., 3/3/93c +CT1 NH1 C CP1 1.6000 1 0.00 ! ALLOW PEP PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +CT1 NH1 C CP1 2.5000 2 180.00 ! ALLOW PEP PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +CT2 C N CP1 2.7500 2 180.00 ! ALLOW PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +CT2 C N CP1 0.3000 4 0.00 ! ALLOW PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +CT2 C N CP3 2.7500 2 180.00 ! ALLOW PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +CT2 C N CP3 0.3000 4 0.00 ! ALLOW PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +CT2 C NH1 CT1 1.6000 1 0.00 ! ALLOW PEP + ! Revised to adjust NMA cis/trans energy difference. (LK) +CT2 C NH1 CT1 2.5000 2 180.00 ! ALLOW PEP + ! Gives appropriate NMA cis/trans barrier. (LK) +CT2 C NH1 CT2 1.6000 1 0.00 ! ALLOW PEP + ! Revised to adjust NMA cis/trans energy difference. (LK) +CT2 C NH1 CT2 2.5000 2 180.00 ! ALLOW PEP + ! Gives appropriate NMA cis/trans barrier. (LK) +CT2 C NH1 CT3 1.6000 1 0.00 ! ALLOW PEP + ! from CT2 C NH1 CT2, adm jr. 10/21/96 +CT2 C NH1 CT3 2.5000 2 180.00 ! ALLOW PEP + ! from CT2 C NH1 CT2, adm jr. 10/21/96 +CT2 CA CA CA 3.1000 2 180.00 ! ALLOW ARO + ! JES 8/25/89 toluene and ethylbenzene +CT2 CPH1 NR1 CPH2 3.0000 2 180.00 ! ALLOW ARO + ! his, ADM JR., 7/22/89, FROM HA CPH1 NR1 CPH2 +CT2 CPH1 NR2 CPH2 3.0000 2 180.00 ! ALLOW ARO + ! his, ADM JR., 7/22/89, FROM HA CPH1 NR2 CPH2 +CT2 CPH1 NR3 CPH2 2.5000 2 180.00 ! ALLOW ARO + ! his, adm jr., 6/27/90 +CT2 CT1 NH1 C 1.8000 1 0.00 ! ALLOW PEP + ! ala dipeptide update for new C VDW Rmin, adm jr., 3/3/93c +CT2 CT2 CPH1 CPH1 0.4000 1 0.00 ! ALLOW ARO + ! 4-methylimidazole 4-21G//6-31G* rot bar. ADM JR., 9/4/89 +!aliphatic chain parameters compatible with the revised side-chain parameters, from all22_carb>>all27_lip>>all31 + ! lower butane gauche conformer +CT2 CT2 CT2 CT2 0.10 2 180.00 ! alkane, 4/98, adm jr. +CT2 CT2 CT2 CT2 0.15 4 0.00 ! alkane, 4/98, adm jr. +CT2 CT2 CT2 CT2 0.10 6 180.00 ! alkane, 4/98, adm jr. +CT2 CT2 CT2 CT3 0.10 2 180.00 ! alkane, 4/98, adm jr. +CT2 CT2 CT2 CT3 0.15 4 0.00 ! alkane, 4/98, adm jr. +CT2 CT2 CT2 CT3 0.10 6 180.00 ! alkane, 4/98, adm jr. +! +CT2 CT2 NH1 C 1.8000 1 0.00 ! ALLOW PEP + ! from CT2 CT1 NH1 C, for lactams, adm jr. +CT2 NH1 C CP1 1.6000 1 0.00 ! ALLOW PEP PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +CT2 NH1 C CP1 2.5000 2 180.00 ! ALLOW PEP PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +CT2 NH1 C CT1 1.6000 1 0.00 ! ALLOW PEP + ! Revised to adjust NMA cis/trans energy difference. (LK) +CT2 NH1 C CT1 2.5000 2 180.00 ! ALLOW PEP + ! Gives appropriate NMA cis/trans barrier. (LK) +CT2 SM SM CT2 1.0000 1 0.00 ! ALLOW ALI SUL ION + ! improved CSSC dihedral in DMDS 5/15/92 (FL) +CT2 SM SM CT2 4.1000 2 0.00 ! ALLOW ALI SUL ION + ! mp 6-311G** dimethyldisulfide, 3/26/92 (FL) +CT2 SM SM CT2 0.9000 3 0.00 ! ALLOW ALI SUL ION + ! improved CSSC dihedral in DMDS 5/15/92 (FL) +CT3 C N CP1 2.7500 2 180.00 ! ALLOW PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +CT3 C N CP1 0.3000 4 0.00 ! ALLOW PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +CT3 C N CP3 2.7500 2 180.00 ! ALLOW PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +CT3 C N CP3 0.3000 4 0.00 ! ALLOW PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +CT3 C NH1 CT1 1.6000 1 0.00 ! ALLOW PEP + ! Revised to adjust NMA cis/trans energy difference. (LK) +CT3 C NH1 CT1 2.5000 2 180.00 ! ALLOW PEP + ! Gives appropriate NMA cis/trans barrier. (LK) +CT3 C NH1 CT2 1.6000 1 0.00 ! ALLOW PEP + ! for acetylated GLY N-terminus, adm jr. +CT3 C NH1 CT2 2.5000 2 180.00 ! ALLOW PEP + ! for acetylated GLY N-terminus, adm jr. +CT3 C NH1 CT3 1.6000 1 0.00 ! ALLOW PEP + ! Revised to adjust NMA cis/trans energy difference. (LK) +CT3 C NH1 CT3 2.5000 2 180.00 ! ALLOW PEP + ! Gives appropriate NMA cis/trans barrier. (LK) +CT3 CA CA CA 3.1000 2 180.00 ! ALLOW ARO + ! toluene, adm jr., 3/7/92 +CT3 CE1 CE2 HE2 5.2000 2 180.00 ! + ! for propene, yin/adm jr., 12/95 +CT3 CPH1 NR1 CPH2 3.0000 2 180.00 ! ALLOW ARO + ! his, ADM JR., 7/22/89, FROM HA CPH1 NR1 CPH2 +CT3 CT1 NH1 C 1.8000 1 0.00 ! ALLOW PEP + ! ala dipeptide update for new C VDW Rmin, adm jr., 3/3/93c +CT3 CT2 CA CA 0.2300 2 180.00 ! ALLOW ARO ALI + ! ethylbenzene ethyl rotation, adm jr. 3/7/92 +CT3 CT2 CPH1 CPH1 0.2000 1 0.00 ! ALLOW ARO + ! 4-ethylimidazole 4-21G rot bar, adm jr. 3/4/92 +CT3 CT2 CPH1 CPH1 0.2700 2 0.00 ! ALLOW ARO + ! 4-ethylimidazole 4-21G rot bar, adm jr. 3/4/92 +CT3 CT2 CPH1 CPH1 0.0000 3 0.00 ! ALLOW ARO + ! 4-ethylimidazole 4-21G rot bar, adm jr. 3/4/92 +CT3 CT2 S CT3 0.2400 1 180.00 ! ALOW ALI SUL ION + ! expt. MeEtS, 3/26/92 (FL) +CT3 CT2 S CT3 0.3700 3 0.00 ! ALOW ALI SUL ION + ! DTN 8/24/90 +CT3 NH1 C CP1 1.6000 1 0.00 ! ALLOW PEP PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +CT3 NH1 C CP1 2.5000 2 180.00 ! ALLOW PEP PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +CT3 NH1 C CT1 1.6000 1 0.00 ! ALLOW PEP + ! Revised to adjust NMA cis/trans energy difference. (LK) +CT3 NH1 C CT1 2.5000 2 180.00 ! ALLOW PEP + ! Gives appropriate NMA cis/trans barrier. (LK) +CT3 S CT2 CT2 0.2400 1 180.00 ! ALOW ALI SUL ION + ! expt. MeEtS, 3/26/92 (FL) +CT3 S CT2 CT2 0.3700 3 0.00 ! ALOW ALI SUL ION + ! expt. MeEtS, 3/26/92 (FL) +CT3 SM SM CT3 1.0000 1 0.00 ! ALLOW ALI SUL ION + ! improved CSSC dihedral in DMDS 5/15/92 (FL) +CT3 SM SM CT3 4.1000 2 0.00 ! ALLOW ALI SUL ION + ! mp 6-311G** dimethyldisulfide, 3/26/92 (FL) +CT3 SM SM CT3 0.9000 3 0.00 ! ALLOW ALI SUL ION + ! improved CSSC dihedral in DMDS 5/15/92 (FL) +H NH1 C CP1 2.5000 2 180.00 ! ALLOW PEP PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +H NH1 C CT1 2.5000 2 180.00 ! ALLOW PEP + ! Gives appropriate NMA cis/trans barrier. (LK) +H NH1 C CT2 2.5000 2 180.00 ! ALLOW PEP + ! Gives appropriate NMA cis/trans barrier. (LK) +H NH1 C CT3 2.5000 2 180.00 ! ALLOW PEP + ! Gives appropriate NMA cis/trans barrier. (LK) +H NH1 CT1 C 0.0000 1 0.00 ! ALLOW PEP + ! Alanine Dipeptide ab initio calc's (LK) +H NH1 CT1 CC 0.0000 1 0.00 ! ALLOW PEP POL + ! adm jr. 4/05/91, for asn,asp,gln,glu and cters +H NH1 CT1 CD 0.0000 1 0.00 ! ALLOW PEP POL + ! adm jr. 5/02/91, acetic acid pure solvent +H NH1 CT1 CT1 0.0000 1 0.00 ! ALLOW PEP + ! Alanine Dipeptide ab initio calc's (LK) +H NH1 CT1 CT2 0.0000 1 0.00 ! ALLOW PEP + ! Alanine Dipeptide ab initio calc's (LK) +H NH1 CT1 CT3 0.0000 1 0.00 ! ALLOW PEP + ! Alanine Dipeptide ab initio calc's (LK) +H NH1 CT2 C 0.0000 1 0.00 ! ALLOW PEP + ! Alanine Dipeptide ab initio calc's (LK) +H NH1 CT2 CC 0.0000 1 0.00 ! ALLOW PEP POL + ! Alanine dipeptide; NMA; acetate; etc. backbone param. RLD 3/22/92 +H NH1 CT2 CD 0.0000 1 0.00 ! ALLOW PEP POL + ! adm jr. 5/02/91, acetic acid pure solvent +H NH1 CT2 CT2 0.0000 1 0.00 ! ALLOW PEP + ! from H NH1 CT2 CT3, for lactams, adm jr. +H NH1 CT2 CT3 0.0000 1 0.00 ! ALLOW PEP + ! Alanine Dipeptide ab initio calc's (LK) +H NH2 CC CT1 1.4000 2 180.00 ! ALLOW PEP POL ARO PRO + ! adm jr. 4/10/91, acetamide update +H NH2 CC CT2 1.4000 2 180.00 ! ALLOW PEP POL ARO PRO + ! adm jr. 4/10/91, acetamide update +H NH2 CC CT3 1.4000 2 180.00 ! ALLOW PEP POL ARO PRO + ! adm jr. 4/10/91, acetamide update +H NH2 CC CP1 2.5000 2 180.00 ! ALLOW PEP POL ARO PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +H NR1 CPH1 CPH1 1.0000 2 180.00 ! ALLOW ARO + ! his, adm jr., 7/20/89 +H NR1 CPH1 CT2 1.0000 2 180.00 ! ALLOW ARO + ! his, adm jr., 7/22/89, FROM HA CPH1 NR1 H +H NR1 CPH1 CT3 1.0000 2 180.00 ! ALLOW ARO + ! his, adm jr., 7/22/89, FROM HA CPH1 NR1 H +H NR3 CPH1 CPH1 1.4000 2 180.00 ! ALLOW ARO + ! his, adm jr., 6/27/90 +H NR3 CPH1 CT2 3.0000 2 180.00 ! ALLOW ARO + ! his, adm jr., 7/22/89, FROM HC NR3 CPH1 HA +H NR3 CPH1 CT3 3.0000 2 180.00 ! ALLOW ARO + ! his, adm jr., 7/22/89, FROM HC NR3 CPH1 HA +H OH1 CA CA 0.9900 2 180.00 ! ALLOW ARO ALC + ! phenol OH rot bar, 3.37 kcal/mole, adm jr. 3/7/92 +H OH1 CT1 CT3 1.3300 1 0.00 ! ALLOW ALC + ! 2-propanol OH hf/6-31g* torsional surface, adm jr., 3/2/93 +H OH1 CT1 CT3 0.1800 2 0.00 ! ALLOW ALC + ! 2-propanol OH hf/6-31g* torsional surface, adm jr., 3/2/93 +H OH1 CT1 CT3 0.3200 3 0.00 ! ALLOW ALC + ! 2-propanol OH hf/6-31g* torsional surface, adm jr., 3/2/93 +H OH1 CT2 CT2 1.3000 1 0.00 ! ALLOW ALC + ! ethanol OH hf/6-31g* torsional surface, adm jr., 3/2/93 +H OH1 CT2 CT2 0.3000 2 0.00 ! ALLOW ALC + ! ethanol OH hf/6-31g* torsional surface, adm jr., 3/2/93 +H OH1 CT2 CT2 0.4200 3 0.00 ! ALLOW ALC + ! ethanol OH hf/6-31g* torsional surface, adm jr., 3/2/93 +H OH1 CT2 CT3 1.3000 1 0.00 ! ALLOW ALC + ! ethanol OH hf/6-31g* torsional surface, adm jr., 3/2/93 +H OH1 CT2 CT3 0.3000 2 0.00 ! ALLOW ALC + ! ethanol OH hf/6-31g* torsional surface, adm jr., 3/2/93 +H OH1 CT2 CT3 0.4200 3 0.00 ! ALLOW ALC + ! ethanol OH hf/6-31g* torsional surface, adm jr., 3/2/93 +HA1 CC NH2 H 1.4000 2 180.00 ! ALLOW PEP POL + ! adm jr. 4/10/91, acetamide update +HA2 CP3 N C 0.0000 3 180.00 ! ALLOW PRO PEP + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +HA2 CP3 N CP1 0.1000 3 0.00 ! ALLOW PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +HA2 CP3 NP CP1 0.0800 3 0.00 ! ALLOW PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +HA1 CT1 CT2 CA 0.0400 3 0.00 ! ALLOW ARO + ! 2.7 kcal/mole CH3 rot in ethylbenzene, adm jr, 3/7/92 +HA2 CT2 CPH1 CPH1 0.0000 3 0.00 ! ALLOW ARO + ! 4-methylimidazole 4-21G//6-31G* rot bar. adm jr., 9/4/89 +HA2 CT2 NH1 C 0.0000 3 0.00 ! ALLOW PEP + ! LK for autogenerate dihe, sp2-methyl, no dihedral potential +HA2 CT2 NH1 H 0.0000 3 0.00 ! ALLOW PEP + ! LK for autogenerate dihe, sp2-methyl, no dihedral potential +HA2 CT2 S CT3 0.2800 3 0.00 ! ALLOW ALI SUL ION + ! DTN 8/24/90 +HA3 CT3 CPH1 CPH1 0.0000 3 0.00 ! ALLOW ARO + ! 4-methylimidazole 4-21G//6-31G* rot bar. adm jr., 9/4/89 +HA3 CT3 CS HA2 0.1600 3 0.00 ! ALLOW SUL + ! ethylthiolate 6-31+G* geom/freq, adm jr., 6/1/92 +HA3 CT3 CS HA3 0.1600 3 0.00 ! ALLOW SUL + ! ethylthiolate 6-31+G* geom/freq, adm jr., 6/1/92 +HA3 CT3 CT2 CA 0.0400 3 0.00 ! ALLOW ARO + ! 2.7 kcal/mole CH3 rot in ethylbenzene, adm jr, 3/7/92 +HA3 CT3 NH1 C 0.0000 3 0.00 ! ALLOW PEP + ! LK for autogenerate dihe, sp2-methyl, no dihedral potential +HA3 CT3 NH1 H 0.0000 3 0.00 ! ALLOW PEP + ! LK for autogenerate dihe, sp2-methyl, no dihedral potential +HA3 CT3 S CT2 0.2800 3 0.00 ! ALLOW ALI SUL ION + ! DTN 8/24/90 +HE1 CE1 CE1 HE1 1.0000 2 180.00 ! + ! 2-butene, adm jr., 8/98 update +CT3 CE1 CE1 HE1 1.0000 2 180.00 ! + ! 2-butene, adm jr., 8/98 update +HE1 CE1 CE2 HE2 5.2000 2 180.00 ! + ! for propene, yin/adm jr., 12/95 +HE1 CE1 CT2 HA2 0.0000 3 0.00 + ! butene, adm jr., 2/00 update +HE1 CE1 CT2 CT3 0.1200 3 0.00 ! + ! for butene, yin/adm jr., 12/95 +HE1 CE1 CT3 HA3 0.0000 3 0.00 + ! butene, adm jr., 2/00 update +HE2 CE2 CE1 CT2 5.2000 2 180.00 ! + ! for butene, yin/adm jr., 12/95 +HB1 CP1 N C 0.8000 3 0.00 ! ALLOW PRO PEP + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +HB1 CP1 N CP3 0.1000 3 0.00 ! ALLOW PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +HB1 CP1 NP CP3 0.0800 3 0.00 ! ALLOW PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +HB1 CT1 NH1 C 0.0000 1 0.00 ! ALLOW PEP + ! Alanine Dipeptide ab initio calc's (LK) +HB1 CT1 NH1 H 0.0000 1 0.00 ! ALLOW PEP + ! Alanine Dipeptide ab initio calc's (LK) +HB2 CT2 NH1 C 0.0000 1 0.00 ! ALLOW PEP + ! Alanine Dipeptide ab initio calc's (LK) +HB2 CT2 NH1 H 0.0000 1 0.00 ! ALLOW PEP + ! Alanine Dipeptide ab initio calc's (LK) +HC NH2 CT2 HB2 0.1100 3 0.00 + !from X CT3 NH2 X, neutral glycine, adm jr. +HC NH2 CT2 CD 0.1100 3 0.00 + !from X CT3 NH2 X, neutral glycine, adm jr. +HC NH2 CT2 CT2 0.1100 3 0.00 + !from X CT3 NH2 X, neutral lysine +HC NH2 CT2 HA2 0.1100 3 0.00 + !from X CT3 NH2 X, neutral lysine +HC NP CP1 C 0.0800 3 0.00 ! ALLOW PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +HC NP CP1 CC 0.0800 3 0.00 ! ALLOW PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +HC NP CP1 CD 0.0800 3 0.00 ! ALLOW PRO PEP + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +HC NP CP1 CP2 0.0800 3 0.00 ! ALLOW PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +HC NP CP1 HB1 0.0800 3 0.00 ! ALLOW PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +HC NP CP3 CP2 0.0800 3 0.00 ! ALLOW PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +HC NP CP3 HA2 0.0800 3 0.00 ! ALLOW PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +HP CA CA CA 4.2000 2 180.00 ! ALLOW ARO + ! JES 8/25/89 benzene +HP CA CA CT2 4.2000 2 180.00 ! ALLOW ARO + ! JES 8/25/89 toluene and ethylbenzene +HP CA CA CT3 4.2000 2 180.00 ! ALLOW ARO + ! toluene, adm jr., 3/7/92 +HP CA CA HP 2.4000 2 180.00 ! ALLOW ARO + ! JES 8/25/89 benzene +HR1 CPH1 CPH1 CT2 1.0000 2 180.00 ! ALLOW ARO + ! his, adm jr., 6/27/90 +HR1 CPH1 CPH1 CT3 1.0000 2 180.00 ! ALLOW ARO + ! his, adm jr., 6/27/90 +HR1 CPH1 CPH1 HR1 1.0000 2 180.00 ! ALLOW ARO + ! his, adm jr., 6/27/90, his +HR1 CPH1 NR3 CPH2 2.5000 2 180.00 ! ALLOW ARO + ! his, adm jr., 6/27/90 +HR1 CPH1 NR3 H 3.0000 2 180.00 ! ALLOW ARO + ! his, adm jr., 6/27/90 +HR1 CPH2 NR1 CPH1 3.0000 2 180.00 ! ALLOW ARO + ! his, adm jr., 6/27/90 +HR1 CPH2 NR1 H 1.0000 2 180.00 ! ALLOW ARO + ! his, adm jr., 6/27/90 +HR1 CPH2 NR2 CPH1 3.0000 2 180.00 ! ALLOW ARO + ! his, adm jr., 6/27/90 +HR2 CPH2 NR3 CPH1 3.0000 2 180.00 ! ALLOW ARO + ! his, adm jr., 6/27/90 +HR2 CPH2 NR3 H 0.0000 2 180.00 ! ALLOW ARO + ! his, adm jr., 6/27/90, YES, 0.0 +HR3 CPH1 CPH1 CT2 2.0000 2 180.00 ! ALLOW ARO + ! adm jr., 3/24/92, maintain old aliphatic H VDW params +HR3 CPH1 CPH1 CT3 2.0000 2 180.00 ! ALLOW ARO + ! adm jr., 3/24/92, maintain old aliphatic H VDW params +HR3 CPH1 CPH1 HR3 2.0000 2 180.00 ! ALLOW ARO + ! adm jr., 3/24/92, maintain old aliphatic H VDW params +HR3 CPH1 NR1 CPH2 3.0000 2 180.00 ! ALLOW ARO + ! adm jr., 3/24/92, maintain old aliphatic H VDW params +HR3 CPH1 NR1 H 1.0000 2 180.00 ! ALLOW ARO + ! adm jr., 3/24/92, maintain old aliphatic H VDW params +HR3 CPH1 NR2 CPH2 3.0000 2 180.00 ! ALLOW ARO + ! adm jr., 3/24/92, maintain old aliphatic H VDW params +HS S CT2 CT3 0.2400 1 0.00 ! ALLOW ALI SUL ION + ! ethanethiol C-C-S-H surface, adm jr., 4/18/93 +HS S CT2 CT3 0.1500 2 0.00 ! ALLOW ALI SUL ION + ! ethanethiol C-C-S-H surface, adm jr., 4/18/93 +HS S CT2 CT3 0.2700 3 0.00 ! ALLOW ALI SUL ION + ! ethanethiol C-C-S-H surface, adm jr., 4/18/93 +HS S CT2 HA2 0.2000 3 0.00 ! ALLOW ALI SUL ION + ! methanethiol pure solvent, adm jr., 6/22/92 +HS S CT3 HA3 0.2000 3 0.00 ! ALLOW ALI SUL ION + ! methanethiol pure solvent, adm jr., 6/22/92 +N C CP1 CP2 0.4000 1 0.00 ! ALLOW PEP PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +N C CP1 CP2 0.6000 2 0.00 ! ALLOW PEP PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +N C CP1 HB1 0.4000 1 180.00 ! ALLOW PEP PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +N C CP1 HB1 0.6000 2 0.00 ! ALLOW PEP PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +N C CP1 N 0.3000 1 0.00 ! ALLOW PEP PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +N C CP1 N -0.3000 4 0.00 ! ALLOW PEP PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +N C CT1 CT1 0.0000 1 0.00 ! ALLOW PEP PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +N C CT1 CT2 0.0000 1 0.00 ! ALLOW PEP PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +N C CT1 CT3 0.0000 1 0.00 ! ALLOW PEP PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +N C CT1 HB1 0.0000 1 0.00 ! ALLOW PEP PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +N C CT2 HB2 0.0000 1 0.00 ! ALLOW PEP PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +N C CT3 HA3 0.0000 1 0.00 ! ALLOW PEP PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +N CT1 CT2 CA 0.0400 3 0.00 ! ALLOW ARO + ! 2.7 kcal/mole CH3 rot in ethylbenzene, adm jr, 3/7/92 +NH1 C CP1 CP2 0.4000 1 0.00 ! ALLOW PEP PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +NH1 C CP1 CP2 0.6000 2 0.00 ! ALLOW PEP PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +NH1 C CP1 HB1 0.4000 1 180.00 ! ALLOW PEP PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +NH1 C CP1 HB1 0.6000 2 0.00 ! ALLOW PEP PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +NH1 C CP1 N 0.3000 1 0.00 ! ALLOW PEP PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +NH1 C CP1 N -0.3000 4 0.00 ! ALLOW PEP PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +NH1 C CT1 CT1 0.0000 1 0.00 ! ALLOW PEP + ! ala dipeptide corrxn for new C VDW Rmin, 4/10/93 (LK) +NH1 C CT1 CT2 0.0000 1 0.00 ! ALLOW PEP + ! ala dipeptide corrxn for new C VDW Rmin, 4/10/93 (LK) +NH1 C CT1 CT3 0.0000 1 0.00 ! ALLOW PEP + ! ala dipeptide corrxn for new C VDW Rmin, 4/10/93 (LK) +NH1 C CT1 HB1 0.0000 1 0.00 ! ALLOW PEP + ! Alanine Dipeptide ab initio calc's (LK) +NH1 C CT1 NH1 0.6000 1 0.00 ! ALLOW PEP + ! ala dipeptide update for new C VDW Rmin, adm jr., 3/3/93 +NH1 C CT2 CT2 0.0000 1 0.00 ! ALLOW PEP + ! from NH1 C CT1 CT2, for lactams, adm jr. +NH1 C CT2 HA2 0.0000 3 0.00 ! ALLOW PEP + ! LK for autogenerate dihe, sp2-methyl, no dihedral potential +NH1 C CT2 HB2 0.0000 1 0.00 ! ALLOW PEP + ! Alanine Dipeptide ab initio calc's (LK) +NH1 C CT2 NH1 0.6000 1 0.00 ! ALLOW PEP + ! ala dipeptide update for new C VDW Rmin, adm jr., 3/3/93 +NH1 C CT3 HA3 0.0000 3 0.00 ! ALLOW PEP + ! LK for autogenerate dihe, sp2-methyl, no dihedral potential +NH1 CT1 C N 0.4000 1 0.00 ! ALLOW PEP PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +NH1 CT2 C N 0.4000 1 0.00 ! ALLOW PEP PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +NH2 CC CP1 CP2 0.4000 1 0.00 ! ALLOW PEP PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +NH2 CC CP1 CP2 0.6000 2 0.00 ! ALLOW PEP PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +NH2 CC CP1 HB1 0.4000 1 180.00 ! ALLOW PEP PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +NH2 CC CP1 HB1 0.6000 2 0.00 ! ALLOW PEP PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +NH2 CC CP1 N 0.3000 1 0.00 ! ALLOW PEP PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +NH2 CC CP1 N -0.3000 4 0.00 ! ALLOW PEP PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +NH2 CC CT2 HA2 0.0000 3 180.00 ! ALLOW POL + ! adm jr., 8/13/90 acetamide geometry and vibrations +NH3 CT1 C N 0.4000 1 0.00 ! ALLOW PEP PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +NH3 CT1 C NH1 0.6000 1 0.00 ! ALLOW PEP PRO + ! ala dipeptide update for new C VDW Rmin, adm jr., 3/3/93 +NH3 CT1 CC NH2 0.4000 1 0.00 ! ALLOW PEP PRO + ! Alanine dipeptide; NMA; acetate; etc. backbone param. RLD 3/22/92 +NH3 CT2 C N 0.4000 1 0.00 ! ALLOW PEP PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +!!!NH3 CT2 C NH1 0.4000 1 0.00 ! ALLOW PEP PRO +!!! ! adm jr. 3/24/92, for PRES GLYP +NH3 CT2 C NH1 1.0000 1 0.00 ! ALLOW PEP PRO + ! RB 1/07/11, based on graf et al Gly 3 N-ter J-couplings for PRES GLYP +NH3 CT2 CC NH2 0.4000 1 0.00 ! ALLOW PEP PRO + ! Alanine dipeptide; NMA; acetate; etc. backbone param. RLD 3/22/92 +NP CP1 C N 0.3000 1 0.00 ! ALLOW PEP PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +NP CP1 C NH1 0.3000 1 0.00 ! ALLOW PEP PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +NP CP1 CC NH2 0.3000 1 0.00 ! ALLOW PEP PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +NR1 CPH1 CPH1 CT2 3.0000 2 180.00 ! ALLOW ARO + ! his, ADM JR., 7/22/89, FROM NR1 CPH1 CPH1 HA +NR1 CPH1 CPH1 CT3 3.0000 2 180.00 ! ALLOW ARO + ! his, ADM JR., 7/22/89, FROM NR1 CPH1 CPH1 HA +NR1 CPH1 CPH1 HR3 3.0000 2 180.00 ! ALLOW ARO + ! adm jr., 3/24/92, maintain old aliphatic H VDW params +NR1 CPH1 CT2 CT2 0.1900 3 0.00 ! ALLOW ARO + ! 4-METHYLIMIDAZOLE 4-21G//6-31G* ROT BAR. ADM JR., 9/4/89 +NR1 CPH1 CT2 CT3 0.1900 3 0.00 ! ALLOW ARO + ! 4-METHYLIMIDAZOLE 4-21G//6-31G* ROT BAR. ADM JR., 9/4/89 +NR1 CPH1 CT2 HA2 0.1900 3 0.00 ! ALLOW ARO + ! 4-METHYLIMIDAZOLE 4-21G//6-31G* ROT BAR. ADM JR., 9/4/89 +NR1 CPH1 CT3 HA3 0.1900 3 0.00 ! ALLOW ARO + ! 4-METHYLIMIDAZOLE 4-21G//6-31G* ROT BAR. ADM JR., 9/4/89 +NR1 CPH2 NR2 CPH1 14.0000 2 180.00 ! ALLOW ARO + ! his, ADM JR., 7/20/89 +NR2 CPH1 CPH1 CT2 3.0000 2 180.00 ! ALLOW ARO + ! his, ADM JR., 7/22/89, FROM NR2 CPH1 CPH1 HA +NR2 CPH1 CPH1 CT3 3.0000 2 180.00 ! ALLOW ARO + ! his, ADM JR., 7/22/89, FROM NR2 CPH1 CPH1 HA +NR2 CPH1 CPH1 HR3 3.0000 2 180.00 ! ALLOW ARO + ! adm jr., 3/24/92, maintain old aliphatic H VDW params +NR2 CPH1 CPH1 NR1 14.0000 2 180.00 ! ALLOW ARO + ! his, ADM JR., 7/20/89 +!NR2 CPH1 CT2 CT1 0.1900 3 0.00 ! ALLOW ARO + ! HIS CB-CG TORSION, +NR2 CPH1 CT2 CT2 0.1900 3 0.00 ! ALLOW ARO + ! HIS CB-CG TORSION, +NR2 CPH1 CT2 CT3 0.1900 3 0.00 ! ALLOW ARO + ! HIS CB-CG TORSION, +NR2 CPH1 CT2 HA2 0.1900 3 0.00 ! ALLOW ARO + ! 4-METHYLIMIDAZOLE 4-21G//6-31G* ROT BAR. ADM JR., 9/4/89 +NR2 CPH1 CT3 HA3 0.1900 3 0.00 ! ALLOW ARO + ! 4-METHYLIMIDAZOLE 4-21G//6-31G* ROT BAR. ADM JR., 9/4/89 +NR2 CPH2 NR1 CPH1 14.0000 2 180.00 ! ALLOW ARO + ! his, ADM JR., 7/20/89 +NR2 CPH2 NR1 H 1.0000 2 180.00 ! ALLOW ARO + ! his, ADM JR., 7/20/89 +NR3 CPH1 CPH1 CT2 2.5000 2 180.00 ! ALLOW ARO + ! his, adm jr., 6/27/90 +NR3 CPH1 CPH1 CT3 2.5000 2 180.00 ! ALLOW ARO + ! his, adm jr., 6/27/90 +NR3 CPH1 CPH1 HR1 2.5000 2 180.00 ! ALLOW ARO + ! his, adm jr., 6/27/90 +NR3 CPH1 CPH1 NR3 12.0000 2 180.00 ! ALLOW ARO + ! his, adm jr., 6/27/90 +NR3 CPH1 CT2 CT2 0.1900 3 0.00 ! ALLOW ARO + ! 4-METHYLIMIDAZOLE 4-21G//6-31G* ROT BAR. ADM JR., 9/4/89 +NR3 CPH1 CT2 CT3 0.1900 3 0.00 ! ALLOW ARO + ! 4-METHYLIMIDAZOLE 4-21G//6-31G* ROT BAR. ADM JR., 9/4/89 +NR3 CPH1 CT2 HA2 0.1900 3 0.00 ! ALLOW ARO + ! 4-METHYLIMIDAZOLE 4-21G//6-31G* ROT BAR. ADM JR., 9/4/89 +NR3 CPH1 CT3 HA3 0.1900 3 0.00 ! ALLOW ARO + ! 4-METHYLIMIDAZOLE 4-21G//6-31G* ROT BAR. ADM JR., 9/4/89 +NR3 CPH2 NR3 CPH1 12.0000 2 180.00 ! ALLOW ARO + ! his, ADM JR., 7/20/89 +NR3 CPH2 NR3 H 1.4000 2 180.00 ! ALLOW ARO + ! his, adm jr., 6/27/90 +O C CP1 CP2 0.4000 1 180.00 ! ALLOW PEP PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +O C CP1 CP2 0.6000 2 0.00 ! ALLOW PEP PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +O C CP1 HB1 0.4000 1 0.00 ! ALLOW PEP PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +O C CP1 HB1 0.6000 2 0.00 ! ALLOW PEP PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +O C CP1 N -0.3000 4 0.00 ! ALLOW PEP PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +O C CT1 CT1 1.4000 1 0.00 ! ALLOW PEP + ! ala dipeptide update for new C VDW Rmin, adm jr., 3/3/93c +O C CT1 CT2 1.4000 1 0.00 ! ALLOW PEP + ! ala dipeptide update for new C VDW Rmin, adm jr., 3/3/93c +O C CT1 CT3 1.4000 1 0.00 ! ALLOW PEP + ! ala dipeptide update for new C VDW Rmin, adm jr., 3/3/93c +O C CT1 HB1 0.0000 1 0.00 ! ALLOW PEP + ! Alanine Dipeptide ab initio calc's (LK) +O C CT1 NH1 0.0000 1 0.00 ! ALLOW PEP + ! Alanine Dipeptide ab initio calc's (LK) +O C CT1 NH3 0.0000 1 0.00 ! ALLOW PEP PRO + ! Backbone parameter set made complete RLD 8/8/90 +O C CT2 CT2 1.4000 1 0.00 ! ALLOW PEP + ! from O C CT1 CT2, for lactams, adm jr. +O C CT2 HA2 0.0000 3 180.00 ! ALLOW POL + ! adm jr., 8/13/90 acetamide geometry and vibrations +O C CT2 HB2 0.0000 1 0.00 ! ALLOW PEP + ! Alanine Dipeptide ab initio calc's (LK) +O C CT2 NH1 0.0000 1 0.00 ! ALLOW PEP + ! Alanine Dipeptide ab initio calc's (LK) +O C CT2 NH3 0.0000 1 0.00 ! ALLOW PEP PRO + ! Backbone parameter set made complete RLD 8/8/90 +O C CT3 HA3 0.0000 3 180.00 ! ALLOW POL + ! adm jr., 8/13/90 acetamide geometry and vibrations +O C N CP1 2.7500 2 180.00 ! ALLOW PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +O C N CP1 0.3000 4 0.00 ! ALLOW PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +O C N CP3 2.7500 2 180.00 ! ALLOW PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +O C N CP3 0.3000 4 0.00 ! ALLOW PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +O C NH1 CT1 2.5000 2 180.00 ! ALLOW PEP + ! Gives appropriate NMA cis/trans barrier. (LK) +O C NH1 CT2 2.5000 2 180.00 ! ALLOW PEP + ! Gives appropriate NMA cis/trans barrier. (LK) +O C NH1 CT3 2.5000 2 180.00 ! ALLOW PEP + ! Gives appropriate NMA cis/trans barrier. (LK) +O C NH1 H 2.5000 2 180.00 ! ALLOW PEP + ! Gives appropriate NMA cis/trans barrier. (LK) +O CC CP1 CP2 0.4000 1 180.00 ! ALLOW PEP PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +O CC CP1 CP2 0.6000 2 0.00 ! ALLOW PEP PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +O CC CP1 HB1 0.4000 1 0.00 ! ALLOW PEP PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +O CC CP1 HB1 0.6000 2 0.00 ! ALLOW PEP PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +O CC CP1 N -0.3000 4 0.00 ! ALLOW PEP PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +O CC CT2 HA2 0.0000 3 180.00 ! ALLOW POL + ! adm jr. 4/05/91, for asn,asp,gln,glu and cters +O CC NH2 H 1.4000 2 180.00 ! ALLOW PEP POL ARO PRO + ! adm jr. 4/10/91, acetamide update +OB CD OS CT2 0.9650 1 180.00 ! ALLOW PEP POL + ! adm jr. 3/19/92, from lipid methyl acetate +OB CD OS CT2 3.8500 2 180.00 ! ALLOW PEP POL + ! adm jr. 3/19/92, from lipid methyl acetate +OB CD OS CT3 0.9650 1 180.00 ! ALLOW PEP POL + ! adm jr. 3/19/92, from lipid methyl acetate +OB CD OS CT3 3.8500 2 180.00 ! ALLOW PEP POL + ! adm jr. 3/19/92, from lipid methyl acetate +OC CA CA CA 3.1000 2 180.00 ! ALLOW ARO + ! adm jr. 8/27/91, phenoxide +OC CA CA HP 4.2000 2 180.00 ! ALLOW ARO + ! adm jr. 8/27/91, phenoxide +OC CC CP1 CP2 0.1600 3 0.00 ! ALLOW PEP PRO POL + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +OC CC CP1 HB1 0.1600 3 0.00 ! ALLOW PEP PRO POL + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +OC CC CP1 N 0.1600 3 0.00 ! ALLOW PEP PRO POL + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +OC CC CP1 NP 0.1600 3 0.00 ! ALLOW PEP PRO POL + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +OC CC CT1 NH3 3.2000 2 180.00 ! ALLOW PEP PRO + ! adm jr. 4/17/94, zwitterionic glycine +OC CC CT2 NH3 3.2000 2 180.00 ! ALLOW PEP PRO + ! adm jr. 4/17/94, zwitterionic glycine +OH1 CA CA CA 3.1000 2 180.00 ! ALLOW ARO + ! JES 8/25/89 phenol +OH1 CA CA HP 4.2000 2 180.00 ! ALLOW ARO + ! JES 8/25/89 phenol +S CT2 CT2 HA2 0.0100 3 0.00 ! ALLOW ALI SUL ION + ! DTN 8/24/90 +SM CT2 CT2 HA2 0.0100 3 0.00 ! ALLOW ALI SUL ION + ! DTN 8/24/90 +SM SM CT2 CT1 0.3100 3 0.00 ! ALLOW SUL ALI + ! S-S for cys-cys, dummy parameter for now ... DTN 9/04/90 +SM SM CT2 CT2 0.3100 3 0.00 ! ALLOW SUL ALI + ! S-S for cys-cys, dummy parameter for now ... DTN 9/04/90 +SM SM CT2 CT3 0.3100 3 0.00 ! ALLOW SUL ALI + ! S-S for cys-cys, dummy parameter for now ... DTN 9/04/90 +SM SM CT2 HA2 0.1580 3 0.00 ! ALLOW ALI SUL ION + ! expt. dimethyldisulfide, 3/26/92 (FL) +SM SM CT3 HA3 0.1580 3 0.00 ! ALLOW ALI SUL ION + ! expt. dimethyldisulfide, 3/26/92 (FL) +SS CS CT3 HA3 0.1500 3 0.00 ! ALLOW SUL + ! ethylthiolate 6-31+G* geom/freq, adm jr., 6/1/92 +X C NC2 X 2.2500 2 180.00 ! ALLOW PEP POL ARO + ! 9.0->2.25 GUANIDINIUM (KK) +X CD OH1 X 2.0500 2 180.00 ! ALLOW PEP POL ARO ALC + ! adm jr, 10/17/90, acetic acid C-Oh rotation barrier +X CD OS X 2.0500 2 180.00 ! ALLOW PEP POL + ! adm jr. 3/19/92, from lipid methyl acetate +X CE1 CE1 X 0.1500 1 0.00 + ! 2-butene, adm jr., 2/00 update +X CE1 CE1 X 8.5000 2 180.00 + ! 2-butene, adm jr., 2/00 update +X CE2 CE2 X 4.9000 2 180.00 ! + ! for ethene, yin/adm jr., 12/95 +X CP1 C X 0.0000 6 180.00 ! ALLOW POL PEP PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +X CP1 CC X 0.0000 6 180.00 ! ALLOW POL PEP + ! changed to 0.0 RLD 5/19/92 +X CP1 CD X 0.0000 6 180.00 ! ALLOW POL PEP + ! Alanine dipeptide; NMA; acetate; etc. backbone param. RLD 3/22/92 +X CP1 CP2 X 0.1400 3 0.00 ! ALLOW PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +X CP2 CP2 X 0.1600 3 0.00 ! ALLOW PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +X CP3 CP2 X 0.1400 3 0.00 ! ALLOW PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +X CT1 CC X 0.0500 6 180.00 ! ALLOW POL PEP + ! For side chains of asp,asn,glu,gln, (n=6) from KK(LK) +X CT1 CD X 0.0000 6 180.00 ! ALLOW POL PEP + ! adm jr. 3/19/92, from lipid methyl acetate +X CT1 CT1 X 0.2000 3 0.00 ! ALLOW ALI + ! alkane update, adm jr., 3/2/92 +X CT1 CT2 X 0.2000 3 0.00 ! ALLOW ALI + ! alkane update, adm jr., 3/2/92 +X CT1 CT3 X 0.2000 3 0.00 ! ALLOW ALI + ! alkane update, adm jr., 3/2/92 +X CT1 NH3 X 0.1000 3 0.00 ! ALLOW ALI POL + ! 0.715->0.10 METHYLAMMONIUM (KK) +X CT1 OH1 X 0.1400 3 0.00 ! ALLOW ALI ALC ARO + ! EMB 11/21/89 methanol vib fit +X CT1 OS X -0.1000 3 0.00 ! ALLOW PEP POL + ! adm jr. 3/19/92, from lipid methyl acetate +X CT2 CA X 0.0000 6 0.00 ! ALLOW ALI ARO + ! toluene, adm jr., 3/7/92 +X CT2 CC X 0.0500 6 180.00 ! ALLOW POL PEP + ! For side chains of asp,asn,glu,gln, (n=6) from KK(LK) +X CT2 CD X 0.0000 6 180.00 ! ALLOW POL PEP + ! adm jr. 3/19/92, from lipid methyl acetate +X CT2 CT2 X 0.1900 3 0.00 ! ALLOW ALI + ! alkane, 4/98, yin and mackerell +X CT2 CT3 X 0.1600 3 0.00 ! ALLOW ALI + ! alkane, 4/98, yin and mackerell +X CT2 NC2 X 0.0000 6 180.00 ! ALLOW ALI POL + ! methylguanidinium, adm jr., 3/26/92 +X CT2 NH3 X 0.1000 3 0.00 ! ALLOW ALI POL + ! 0.715->0.10 METHYLAMMONIUM (KK) +X CT2 OH1 X 0.1400 3 0.00 ! ALLOW ALI ALC ARO + ! EMB 11/21/89 methanol vib fit +X CT2 OS X -0.1000 3 0.00 ! ALLOW PEP POL + ! adm jr. 3/19/92, from lipid methyl acetate +X CT3 CA X 0.0000 6 0.00 ! ALLOW ALI ARO + ! toluene, adm jr., 3/7/92 +X CT3 CC X 0.0500 6 180.00 ! ALLOW POL PEP + ! For side chains of asp,asn,glu,gln, (n=6) from KK(LK) +X CT3 CD X 0.0000 6 180.00 ! ALLOW POL PEP + ! adm jr. 3/19/92, from lipid methyl acetate +X CT3 CT3 X 0.1525 3 0.00 ! ALLOW ALI + ! alkane, 4/98, yin and mackerell +X CT3 NC2 X 0.0000 6 180.00 ! ALLOW ALI POL + ! methylguanidinium, adm jr., 3/26/92 +X CT3 NH2 X 0.1100 3 0.00 ! ALLOW POL + ! methylamine geom/freq, adm jr., 6/2/92 +X CT3 NH3 X 0.0900 3 0.00 ! ALLOW ALI POL + ! fine-tuned to ab initio; METHYLAMMONIUM, KK 03/10/92 +X CT3 OH1 X 0.1400 3 0.00 ! ALLOW ALI ALC ARO + ! EMB 11/21/89 methanol vib fit +X CT3 OS X -0.1000 3 0.00 ! ALLOW PEP POL + ! adm jr. 3/19/92, from lipid methyl acetate + +!chi1/chi2 fitting, Zhu, 2011 +!directly transferred parameters +NH1 CT1 CT1 HA1 0.2000 3 0.00 ! From X CT1 CT1 X +HB1 CT1 CT1 HA1 0.2000 3 0.00 ! From X CT1 CT1 X +HB1 CT1 CT1 CT3 0.2000 3 0.00 ! From X CT1 CT1 X +HA1 CT1 CT1 C 0.2000 3 0.00 ! From X CT1 CT1 X +! +NH1 CT1 CT2 HA2 0.2000 3 0.00 ! From X CT1 CT2 X +HB1 CT1 CT2 HA2 0.2000 3 0.00 ! From X CT1 CT2 X +HB1 CT1 CT2 OH1 0.2000 3 0.00 ! From X CT1 CT2 X +HB1 CT1 CT2 CT2 0.2000 3 0.00 ! From X CT1 CT2 X +HA2 CT2 CT1 C 0.2000 3 0.00 ! From X CT1 CT2 X +HA2 CT2 OH1 H 0.1400 3 0.00 ! From X CT2 OH1 X +! +CT1 CT2 CT2 HA2 0.1900 3 0.00 ! From X CT2 CT2 X +HA2 CT2 CT2 HA2 0.1900 3 0.00 ! From X CT2 CT2 X +HA2 CT2 CT2 CC 0.1900 3 0.00 ! From X CT2 CT2 X +! +HB1 CT1 CT2 S 0.2000 3 0.00 ! From X CT1 CT2 X +!Arg +CT2 CT2 CT2 HA2 0.1900 3 0.00 ! From X CT2 CT2 X +CT2 CT2 CT2 NC2 0.1900 3 0.00 ! From X CT2 CT2 X +CT2 CT2 NC2 HC 0.0000 6 180.00 ! From X CT2 NC2 X +CT2 CT2 NC2 C 0.0000 6 180.00 ! From X CT2 NC2 X +HA2 CT2 CT2 NC2 0.1900 3 0.00 ! From X CT2 CT2 X +CT2 NC2 C NC2 2.2500 2 180.00 ! From X C NC2 X +HA2 CT2 NC2 HC 0.0000 6 180.00 ! From X CT2 NC2 X +HA2 CT2 NC2 C 0.0000 6 180.00 ! From X CT2 NC2 X +NC2 C NC2 HC 2.2500 2 180.00 ! From X C NC2 X +!Asn +HB1 CT1 CT2 CC 0.2000 3 0.00 ! From X CT1 CT2 X +!Trp +HB1 CT1 CT2 CY 0.2000 3 0.00 ! From X CT1 CT2 X +!Asp +HA2 CT2 CC OC 0.0500 6 180.00 ! From X CT2 CC X +!Hsd/Hse +HB1 CT1 CT2 CPH1 0.2000 3 0.00 ! From X CT1 CT2 X +!Ile,Leu,Val +CT1 CT1 CT3 HA3 0.2000 3 0.00 ! From X CT1 CT3 X +CT1 CT1 CT2 HA2 0.2000 3 0.00 ! From X CT1 CT2 X +HB1 CT1 CT1 CT2 0.2000 3 0.00 ! From X CT1 CT1 X +CT1 CT2 CT3 HA3 0.1600 3 0.00 ! From X CT2 CT3 X +HA1 CT1 CT3 HA3 0.2000 3 0.00 ! From X CT1 CT3 X +HA1 CT1 CT2 HA2 0.2000 3 0.00 ! From X CT1 CT2 X +HA1 CT1 CT2 CT3 0.2000 3 0.00 ! From X CT1 CT2 X +CT3 CT1 CT2 HA2 0.2000 3 0.00 ! From X CT1 CT2 X +CT3 CT1 CT2 CT3 0.2000 3 0.00 ! From X CT1 CT2 X +HA3 CT3 CT1 CT2 0.2000 3 0.00 ! From X CT1 CT3 X +HA2 CT2 CT3 HA3 0.1600 3 0.00 ! From X CT2 CT3 X +CT1 CT2 CT1 HA1 0.2000 3 0.00 ! From X CT1 CT2 X +HB1 CT1 CT2 CT1 0.2000 3 0.00 ! From X CT1 CT2 X +CT3 CT1 CT3 HA3 0.2000 3 0.00 ! From X CT1 CT3 X +!Lys +CT2 CT2 CT2 NH3 0.1900 3 0.00 ! From X CT2 CT2 X +CT2 CT2 NH3 HC 0.1000 3 0.00 ! From X CT2 NH3 X +HA2 CT2 CT2 NH3 0.1900 3 0.00 ! From X CT2 CT2 X +HA2 CT2 NH3 HC 0.1000 3 0.00 ! From X CT2 NH3 X +!Tyr/Phe +HB1 CT1 CT2 CA 0.2000 3 0.00 ! From X CT1 CT2 X +HA2 CT2 CA CA 0.0000 6 0.00 ! From X CT2 CA X +!Thr +HB1 CT1 CT1 OH1 0.2000 3 0.00 ! From X CT1 CT1 X +HA1 CT1 OH1 H 0.1400 3 0.00 ! From X CT1 OH1 X +OH1 CT1 CT3 HA3 0.2000 3 0.00 ! From X CT1 CT3 X +!Gln +CT2 CT2 CC O 0.0500 6 180.00 ! From X CT2 CC X +CT2 CT2 CC NH2 0.0500 6 180.00 ! From X CT2 CC X +!Glu +CT2 CT2 CC OC 0.0500 6 180.00 ! From X CT2 CC X +!Glu/Hsp +NH1 CT1 CT2A HA2 0.2000 3 0.00 ! From X CT1 CT2 X +NH3 CT1 CT2A CT2 0.2000 3 0.00 ! From X CT1 CT2 X !N terminus +CT1 CT2A CT2 HA2 0.1900 3 0.00 ! From X CT2 CT2 X +HB1 CT1 CT2A HA2 0.2000 3 0.00 ! From X CT1 CT2 X +HB1 CT1 CT2A CT2 0.2000 3 0.00 ! From X CT1 CT2 X +HA2 CT2A CT1 C 0.2000 3 0.00 ! From X CT1 CT2 X +HA2 CT2A CT1 CC 0.2000 3 0.00 ! RB: added for C-ter Glu +HA2 CT2A CT2 HA2 0.1900 3 0.00 ! From X CT2 CT2 X +HA2 CT2A CT2 CC 0.1900 3 0.00 ! From X CT2 CT2 X +HB1 CT1 CT2A CPH1 0.2000 3 0.00 ! From X CT1 CT2 X +C NH1 CT1 CT2A 1.8000 1 0.00 ! from CT2 CT1 NH1 C +H NH1 CT1 CT2A 0.0000 1 0.00 ! from H NH1 CT1 CT2 +CT2A CT1 C O 1.4000 1 0.00 ! from O C CT1 CT2 +CT2A CT1 C NH1 0.0000 1 0.00 ! NH1 C CT1 CT2 +CT2A CT1 C N 0.0000 1 0.00 ! RB: added for GLU-PRO in UBQ +! Glup +CT1 CT2A CT2 CD 0.1900 3 0.00 ! From X CT2 CT2 X +HA2 CT2A CT2 CD 0.1900 3 0.00 ! From X CT2 CT2 X +CT2A CPH1 CPH1 HR1 1.0000 2 180.00 ! from HR1 CPH1 CPH1 CT2 +CT2A CPH1 CPH1 NR3 2.5000 2 180.00 ! from NR3 CPH1 CPH1 CT2 +CT2A CPH1 NR3 H 3.0000 2 180.00 ! from H NR3 CPH1 CT2 +CT2A CPH1 NR3 CPH2 2.5000 2 180.00 ! from CT2 CPH1 NR3 CPH2 +HA2 CT2A CPH1 CPH1 0.0000 3 0.00 ! from HA2 CT2 CPH1 CPH1 +HA2 CT2A CPH1 NR3 0.1900 3 0.00 ! from NR3 CPH1 CT2 HA2 + +! Fit dihedrals +! Variable cutoff based on QM and weighted in favor of alphaR and EXT (5:5:1) +! Shared dihedrals were fitted simultaneously + +! Group-fitted for Lys/Arg/Gln/Met +C CT1 CT2 CT2 0.3500 1 180.00 +C CT1 CT2 CT2 0.4200 2 180.00 +C CT1 CT2 CT2 1.9100 3 180.00 +CT2 CT2 CT1 NH1 0.8800 1 180.00 +CT2 CT2 CT1 NH1 0.0000 2 180.00 +CT2 CT2 CT1 NH1 1.9000 3 0.00 +CC CT2 CT2 CT1 1.8400 1 180.00 +CC CT2 CT2 CT1 0.8400 2 180.00 +CC CT2 CT2 CT1 0.3900 3 180.00 +CT1 CT2 CT2 CT2 0.6300 1 180.00 +CT1 CT2 CT2 CT2 0.0100 2 0.00 +CT1 CT2 CT2 CT2 0.1500 3 0.00 +CT1 CT2 CT2 S 0.1400 1 180.00 +CT1 CT2 CT2 S 0.5400 2 0.00 +CT1 CT2 CT2 S 0.6900 3 0.00 +! Fitted Asn +C CT1 CT2 CC 1.4100 1 180.00 +C CT1 CT2 CC 1.2900 2 180.00 +C CT1 CT2 CC 0.5900 3 180.00 +CC CT2 CT1 NH1 0.2800 1 180.00 +CC CT2 CT1 NH1 0.5000 2 180.00 +CC CT2 CT1 NH1 0.3800 3 0.00 +CT1 CT2 CC NH2 0.6200 1 180.00 +CT1 CT2 CC NH2 0.6600 2 180.00 +CT1 CT2 CC NH2 0.7200 3 180.00 +CT1 CT2 CC O 0.4200 1 180.00 +CT1 CT2 CC O 0.1500 2 180.00 +CT1 CT2 CC O 0.9500 3 180.00 +! Fitted Asp +C CT1 CT2A CC 1.6100 1 180.00 +C CT1 CT2A CC 1.2900 2 180.00 +C CT1 CT2A CC 0.5900 3 180.00 +CC CT2A CT1 NH1 0.6800 1 180.00 +CC CT2A CT1 NH1 0.1000 2 180.00 +CC CT2A CT1 NH1 0.3800 3 0.00 +CT1 CT2A CC OC 0.8400 1 0.00 +CT1 CT2A CC OC 0.9800 2 180.00 +CT1 CT2A CC OC 1.4600 3 0.00 +! Fitted Cys +CT1 CT2 S HS 0.2000 1 0.00 +CT1 CT2 S HS 0.6500 2 0.00 +CT1 CT2 S HS 0.2200 3 0.00 +C CT1 CT2 S 0.2400 1 180.00 +C CT1 CT2 S 0.7500 2 180.00 +C CT1 CT2 S 1.3500 3 180.00 +NH1 CT1 CT2 S 0.3400 1 0.00 +NH1 CT1 CT2 S 0.5000 2 180.00 +NH1 CT1 CT2 S 1.4300 3 0.00 +! Fitted Glu +CC CT2 CT2A CT1 0.0000 1 180.00 +CC CT2 CT2A CT1 0.3800 2 180.00 +CC CT2 CT2A CT1 0.5900 3 180.00 +C CT1 CT2A CT2 0.1100 1 0.00 +C CT1 CT2A CT2 0.9800 2 180.00 +C CT1 CT2A CT2 1.6000 3 180.00 +CC CT1 CT2A CT2 1.6000 3 180.00 +CT2 CT2A CT1 NH1 0.3000 1 0.00 +CT2 CT2A CT1 NH1 0.3500 2 0.00 +CT2 CT2A CT1 NH1 1.7600 3 0.00 +! Group-fitted for Hsd/Hse +CPH1 CPH1 CT2 CT1 1.7400 1 0.00 +CPH1 CPH1 CT2 CT1 0.1500 2 0.00 +CPH1 CPH1 CT2 CT1 0.7700 3 180.00 +CT1 CT2 CPH1 NR1 1.4900 1 0.00 +CT1 CT2 CPH1 NR1 0.0900 2 180.00 +CT1 CT2 CPH1 NR1 0.7900 3 180.00 +CT1 CT2 CPH1 NR2 1.0900 1 0.00 +CT1 CT2 CPH1 NR2 0.0900 2 0.00 +CT1 CT2 CPH1 NR2 0.6700 3 180.00 +C CT1 CT2 CPH1 0.1800 1 180.00 +C CT1 CT2 CPH1 0.6400 2 180.00 +C CT1 CT2 CPH1 0.8700 3 180.00 +CPH1 CT2 CT1 NH1 0.0000 1 0.00 +CPH1 CT2 CT1 NH1 0.0000 2 180.00 +CPH1 CT2 CT1 NH1 0.9000 3 0.00 +! Fitted Hsp +CPH1 CPH1 CT2A CT1 2.0400 1 0.00 +CPH1 CPH1 CT2A CT1 0.4400 2 0.00 +CPH1 CPH1 CT2A CT1 0.1300 3 180.00 +CT1 CT2A CPH1 NR3 0.5300 1 180.00 +CT1 CT2A CPH1 NR3 0.4200 2 180.00 +CT1 CT2A CPH1 NR3 0.3000 3 180.00 +C CT1 CT2A CPH1 1.7500 1 180.00 +C CT1 CT2A CPH1 0.1300 2 0.00 +C CT1 CT2A CPH1 1.8600 3 180.00 +CPH1 CT2A CT1 NH1 1.0900 1 180.00 +CPH1 CT2A CT1 NH1 0.2200 2 180.00 +CPH1 CT2A CT1 NH1 2.3200 3 0.00 +! Group-fitted for Ile/Thr +CT1 CT1 CT2 CT3 0.3800 1 180.00 +CT1 CT1 CT2 CT3 0.1300 2 180.00 +CT1 CT1 CT2 CT3 0.2900 3 180.00 +C CT1 CT1 CT2 0.1000 1 180.00 +C CT1 CT1 CT2 0.5200 2 180.00 +C CT1 CT1 CT2 0.2900 3 180.00 +CT2 CT1 CT1 NH1 0.1200 1 180.00 +CT2 CT1 CT1 NH1 0.3600 2 180.00 +CT2 CT1 CT1 NH1 0.4100 3 0.00 +! Fitted Leu +CT1 CT2 CT1 CT3 0.0500 1 0.00 +CT1 CT2 CT1 CT3 0.1000 2 180.00 +CT1 CT2 CT1 CT3 0.0100 3 180.00 +C CT1 CT2 CT1 0.3200 1 180.00 +C CT1 CT2 CT1 0.6100 2 180.00 +C CT1 CT2 CT1 0.7200 3 180.00 +CT1 CT2 CT1 NH1 0.4800 1 180.00 +CT1 CT2 CT1 NH1 0.4200 2 180.00 +CT1 CT2 CT1 NH1 0.6500 3 0.00 +! Group-fitted for Phe/Tyr +CA CA CT2 CT1 1.0700 1 0.00 +CA CA CT2 CT1 0.2400 2 180.00 +CA CA CT2 CT1 0.1700 3 180.00 +C CT1 CT2 CA 1.2800 1 180.00 +C CT1 CT2 CA 0.9400 2 180.00 +C CT1 CT2 CA 1.5700 3 180.00 +CA CT2 CT1 NH1 0.5200 1 180.00 +CA CT2 CT1 NH1 0.6200 2 180.00 +CA CT2 CT1 NH1 1.5800 3 0.00 +! Fitted Ser +CT1 CT2 OH1 H 0.0200 1 0.00 +CT1 CT2 OH1 H 0.5600 2 0.00 +CT1 CT2 OH1 H 0.4900 3 0.00 +C CT1 CT2 OH1 0.6500 1 180.00 +C CT1 CT2 OH1 0.2500 2 180.00 +C CT1 CT2 OH1 1.1700 3 180.00 +NH1 CT1 CT2 OH1 0.1800 1 180.00 +NH1 CT1 CT2 OH1 0.1900 2 180.00 +NH1 CT1 CT2 OH1 1.4600 3 0.00 +! Group-fitted for Ile/Thr +CT1 CT1 OH1 H 0.1800 1 0.00 +CT1 CT1 OH1 H 0.0600 2 0.00 +CT1 CT1 OH1 H 0.2500 3 0.00 +C CT1 CT1 OH1 0.7900 1 180.00 +C CT1 CT1 OH1 0.3900 2 180.00 +C CT1 CT1 OH1 0.9900 3 180.00 +NH1 CT1 CT1 OH1 0.0900 1 0.00 +NH1 CT1 CT1 OH1 0.1900 2 180.00 +NH1 CT1 CT1 OH1 0.1700 3 0.00 +! Fitted Trp +CA CY CT2 CT1 0.0300 1 0.00 +CA CY CT2 CT1 0.5500 2 0.00 +CA CY CT2 CT1 0.3900 3 180.00 +CPT CY CT2 CT1 0.3600 1 180.00 +CPT CY CT2 CT1 0.0500 2 0.00 +CPT CY CT2 CT1 0.1900 3 180.00 +C CT1 CT2 CY 1.0900 1 180.00 +C CT1 CT2 CY 0.5000 2 180.00 +C CT1 CT2 CY 1.1700 3 180.00 +CY CT2 CT1 NH1 0.2900 1 180.00 +CY CT2 CT1 NH1 0.6600 2 180.00 +CY CT2 CT1 NH1 1.1700 3 0.00 +! Fitted Val +C CT1 CT1 CT3 0.1400 1 180.00 +C CT1 CT1 CT3 0.2600 2 180.00 +C CT1 CT1 CT3 0.3300 3 180.00 +CT3 CT1 CT1 NH1 0.1800 1 0.00 +CT3 CT1 CT1 NH1 0.0600 2 0.00 +CT3 CT1 CT1 NH1 0.5900 3 0.00 +!ASP, CT2->CT2A, jshim +H NH1 CT2A CC 0.0000 1 0.00 +X CT2A CC X 0.0500 6 180.00 +HB1 CT1 CT2A CC 0.2000 3 0.00 +HA2 CT2A CC OC 0.0500 6 180.00 +NH3 CT1 CT2A HA2 0.2000 3 0.00 +NH3 CT1 CT2A CC 0.2000 3 0.00 +CC CT2A CT1 CC 0.2000 3 0.00 +!termini specific terms +CPH1 CT2A CT1 CC 0.2000 3 0.00 +CPH1 CT2A CT1 NH3 0.2000 3 0.00 +CPH1 CT2A CT1 CD 0.2000 3 0.00 +HA2 CT2A CT1 CD 0.2000 3 0.00 +CT2 CT2A CT1 CD 0.2000 3 0.00 +! RESI CYSM and PRES CYSD +H NH2 CT1 CS 0.1100 3 0.00 ! from H NH2 CT1 CT2 or H NH2 CT1 CT2 , kevo +CS CT1 NH1 C 1.8000 1 0.00 ! from CT2 CT1 NH1 C or CT2A CT1 NH1 C , kevo +H NH1 CT1 CS 0.0000 1 0.00 ! from H NH1 CT1 CT2 or H NH1 CT1 CT2 , kevo +N C CT1 CS 0.0000 1 0.00 ! from N C CT1 CT2 or N C CT1 CT2 , kevo +NH1 C CT1 CS 0.0000 1 0.00 ! from NH1 C CT1 CT2 or NH1 C CT1 CT2 , kevo +O C CT1 CS 1.4000 1 0.00 ! from O C CT1 CT2 or O C CT1 CT2 , kevo +HA2 CS CT1 C 0.2000 3 0.00 ! from HA2 CT2 CT1 C or HA2 CT2A CT1 C , kevo +NH1 CT1 CS HA2 0.2000 3 0.00 ! from NH1 CT1 CT2 HA2 or NH1 CT1 CT2A HA2 , kevo +HB1 CT1 CS HA2 0.2000 3 0.00 ! from HB1 CT1 CT2 HA2 or HB1 CT1 CT2A HA2 , kevo +HB1 CT1 CS SS 0.2000 3 0.00 ! from HB1 CT1 CT2 S or HB1 CT1 CT2A S , kevo +C CT1 CS SS 0.2000 3 0.00 ! from X CT1 CT2 X , kevo +NH1 CT1 CS SS 0.2000 3 0.00 ! from X CT1 CT2 X , kevo +! Termini +NH3 CT1 CS HA2 0.2000 3 0.00 ! from X CT1 CT2 X , kevo +NH3 CT1 CS SS 0.2000 3 0.00 ! from X CT1 CT2 X , kevo +NH2 CT1 CS HA2 0.2000 3 0.00 ! from X CT1 CT2 X , kevo +NH2 CT1 CS SS 0.2000 3 0.00 ! from X CT1 CT2 X , kevo +CC CT1 CS HA2 0.2000 3 0.00 ! from X CT1 CT2 X , kevo +CC CT1 CS SS 0.2000 3 0.00 ! from X CT1 CT2 X , kevo +CD CT1 CS HA2 0.2000 3 0.00 ! from X CT1 CT2 X , kevo +CD CT1 CS SS 0.2000 3 0.00 ! from X CT1 CT2 X , kevo +! PRES SERD +NH1 CT1 CT2 OC 0.2000 3 0.00 ! from X CT1 CT2 X , kevo +NH2 CT1 CT2 OC 0.2000 3 0.00 ! from X CT1 CT2 X , kevo +NH3 CT1 CT2 OC 0.2000 3 0.00 ! from X CT1 CT2 X , kevo +C CT1 CT2 OC 0.2000 3 0.00 ! from X CT1 CT2 X , kevo +CC CT1 CT2 OC 0.2000 3 0.00 ! from X CT1 CT2 X , kevo +CD CT1 CT2 OC 0.2000 3 0.00 ! from X CT1 CT2 X , kevo +HB1 CT1 CT2 OC 0.2000 3 0.00 ! from X CT1 CT2 X , kevo + + +NONBONDED + !adm jr., 2013 correction +! +!V(Lennard-Jones) = Eps,i,j[(Rmin,i,j/ri,j)**12 - 2(Rmin,i,j/ri,j)**6] +! +!epsilon: kcal/mole, Eps,i,j = sqrt(eps,i * eps,j) +!Rmin/2: A, Rmin,i,j = Rmin/2,i + Rmin/2,j +! +!atom ignored epsilon Rmin/2 ignored eps,1-4 Rmin/2,1-4 +! +!carbons +C 0.000000 -0.110000 2.000000 ! ALLOW PEP POL ARO + ! NMA pure solvent, adm jr., 3/3/93 +CA 0.000000 -0.070000 1.992400 ! ALLOW ARO + ! benzene (JES) +CC 0.000000 -0.070000 2.000000 ! ALLOW PEP POL ARO + ! adm jr. 3/3/92, acetic acid heat of solvation +CD 0.000000 -0.070000 2.000000 ! ALLOW POL + ! adm jr. 3/19/92, acetate a.i. and dH of solvation +CE1 0.000000 -0.068000 2.090000 ! + ! for propene, yin/adm jr., 12/95 +CE2 0.000000 -0.064000 2.080000 ! + ! for ethene, yin/adm jr., 12/95 +CP1 0.000000 -0.020000 2.275000 0.000000 -0.010000 1.900000 ! ALLOW ALI + ! alkane update, adm jr., 3/2/92 +CP2 0.000000 -0.055000 2.175000 0.000000 -0.010000 1.900000 ! ALLOW ALI + ! alkane update, adm jr., 3/2/92 +CP3 0.000000 -0.055000 2.175000 0.000000 -0.010000 1.900000 ! ALLOW ALI + ! alkane update, adm jr., 3/2/92 +CPH1 0.000000 -0.050000 1.800000 ! ALLOW ARO + ! adm jr., 10/23/91, imidazole solvation and sublimation +CPH2 0.000000 -0.050000 1.800000 ! ALLOW ARO + ! adm jr., 10/23/91, imidazole solvation and sublimation +CS 0.000000 -0.110000 2.200000 ! ALLOW SUL + ! methylthiolate to water and F.E. of solvation, adm jr. 6/1/92 +CPT 0.000000 -0.099000 1.860000 ! atm, indole vaporization 5/05 +CY 0.000000 -0.073000 1.990000 ! atm, indole vaporization 5/05 +CAI 0.000000 -0.073000 1.990000 ! atm, indole vaporization 5/05 + ! TRP, JWK 08/29/89 +!new alkanes atoms types for conversion to new LJ parameters for c27 +CT 0.0 -0.0200 2.275 0.0 -0.01 1.9 ! +CT1 0.0 -0.0320 2.000 0.0 -0.01 1.9 ! alkane, 4/07, viv and adm jr. +CT2 0.0 -0.0560 2.010 0.0 -0.01 1.9 ! alkane, 4/98, yin, adm jr. +CT2A 0.0 -0.0560 2.010 0.0 -0.01 1.9 ! from CT2 (GLU, HSP), 05282010, zhu +CT3 0.0 -0.0780 2.040 0.0 -0.01 1.9 ! alkane, 4/98, yin, adm jr. +! hydrogens +H 0.000000 -0.046000 0.224500 ! ALLOW PEP POL SUL ARO ALC + ! same as TIP3P hydrogen, adm jr., 7/20/89 +HA 0.000000 -0.022000 1.320000 ! ALLOW PEP ALI POL SUL ARO PRO ALC + ! methane/ethane a.i. and ethane pure solvent, adm jr, 2/3/92 +HB1 0.000000 -0.022000 1.320000 ! + ! methane/ethane a.i. and ethane pure solvent, adm jr, 2/3/92 +HB2 0.000000 -0.028000 1.340000 ! + ! Yin and MacKerell, adm jr., 5/30/02 +HE1 0.000000 -0.031000 1.250000 ! + ! for propene, yin/adm jr., 12/95 +HE2 0.000000 -0.026000 1.260000 ! + ! for ethene, yin/adm jr., 12/95 +!HB 0.000000 -0.022000 1.320000 ! ALLOW PEP ALI POL SUL ARO PRO ALC + ! methane/ethane a.i. and ethane pure solvent, adm jr, 2/3/92 +HC 0.000000 -0.046000 0.224500 ! ALLOW POL + ! new, small polar Hydrogen, see also adm jr. JG 8/27/89 +HP 0.000000 -0.030000 1.358200 0.000000 -0.030000 1.358200 ! ALLOW ARO + ! JES 8/25/89 values from Jorgensen fit to hydration energy +HR1 0.000000 -0.046000 0.900000 ! ALLOW ARO + ! adm jr., 6/27/90, his +HR2 0.000000 -0.046000 0.700000 ! ALLOW ARO + ! adm jr., 6/27/90, his +HR3 0.000000 -0.007800 1.468000 ! ALLOW ARO + ! adm jr., 3/24/92, maintain old aliphatic H VDW params +HS 0.000000 -0.100000 0.450000 ! ALLOW SUL + ! methanethiol pure solvent, adm jr., 6/22/92 +!new alkanes atoms types for conversion to new LJ parameters for c27 (see toppar_all22_prot_aliphatic_c27.str) +HA1 0.0 -0.045 1.3400 ! alkane, viv and adm jr., 4/07 +HA2 0.0 -0.034 1.3400 ! alkane, viv and adm jr., 4/07 +HA3 0.0 -0.024 1.3400 ! alkane, yin and mackerell, 4/98 +!nitrogens +N 0.000000 -0.200000 1.850000 0.000000 -0.000100 1.850000 ! ALLOW PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +NC2 0.000000 -0.200000 1.850000 ! ALLOW POL + ! JG 8/27/89; note: NH1 in ARG was changed to NC2. +NH1 0.000000 -0.200000 1.850000 0.000000 -0.200000 1.550000 ! ALLOW PEP POL ARO + ! This 1,4 vdW allows the C5 dipeptide minimum to exist.(LK) +NH2 0.000000 -0.200000 1.850000 ! ALLOW POL + ! adm jr. +NH3 0.000000 -0.200000 1.850000 ! ALLOW POL + ! adm jr. +NP 0.000000 -0.200000 1.850000 ! ALLOW PRO + ! N-terminal proline; from 6-31g* +ProNH2 RLD 9/28/90 +NR1 0.000000 -0.200000 1.850000 ! ALLOW ARO + ! His, adm jr., 9/4/89 +NR2 0.000000 -0.200000 1.850000 ! ALLOW ARO + ! His, adm jr., 9/4/89 +NR3 0.000000 -0.200000 1.850000 ! ALLOW ARO + ! His, adm jr., 9/4/89 +NY 0.000000 -0.200000 1.850000 ! atm, indole vaporization 5/05 +! oxygens +O 0.000000 -0.120000 1.700000 0.000000 -0.120000 1.400000 ! ALLOW PEP POL + ! This 1,4 vdW allows the C5 dipeptide minimum to exist.(LK) +OB 0.000000 -0.120000 1.700000 0.000000 -0.120000 1.400000 ! ALLOW PEP POL ARO + ! adm jr., 10/17/90, acetic acid carbonyl O +OC 0.000000 -0.120000 1.700000 ! ALLOW POL ION + ! JG 8/27/89 +OH1 0.000000 -0.152100 1.770000 ! ALLOW ALC ARO + ! adm jr. 8/14/90, MeOH nonbond and solvent (same as TIP3P) +OS 0.000000 -0.152100 1.770000 ! ALLOW ALC ARO + ! adm jr. 9/17/90, avoid O* wildcard +! sulfurs +S 0.000000 -0.450000 2.000000 ! ALLOW SUL ION + ! adm jr., 3/3/92, methanethiol/ethylmethylsulfide pure solvent +SM 0.000000 -0.380000 1.975000 ! ALLOW SUL ION + ! adm jr., 3/3/92, dimethyldisulphide pure solvent +SS 0.000000 -0.470000 2.200000 ! ALLOW SUL + ! methylthiolate to water and F.E. of solvation, adm jr. 6/1/92 + + +!HBOND CUTHB 0.5 ! If you want to do hbond analysis (only), then use + ! READ PARAM APPEND CARD + ! to append hbond parameters from the file: par_hbond.inp + +END diff --git a/test/input/Systems/BPTI_TIP3/Base/GOMC_toppar_water_ions_namd.str b/test/input/Systems/BPTI_TIP3/Base/GOMC_toppar_water_ions_namd.str new file mode 100644 index 000000000..e937148e4 --- /dev/null +++ b/test/input/Systems/BPTI_TIP3/Base/GOMC_toppar_water_ions_namd.str @@ -0,0 +1,277 @@ +* Toplogy and parameter information for water and ions. +* + +!Testcase +!test_water_ions.inp + +! IMPORTANT NOTE: this file contains NBFixes between carboxylates and sodium, +! which will only apply if the main files containing carboxylate atom types +! have been read in first! + +!references +! +!TIP3P water model +! +!W.L. Jorgensen; J.Chandrasekhar; J.D. Madura; R.W. Impey; +!M.L. Klein; "Comparison of simple potential functions for +!simulating liquid water", J. Chem. Phys. 79 926-935 (1983). +! +!IONS +! +!Ions from Roux and coworkers +! +!Beglov, D. and Roux, B., Finite Representation of an Infinite +!Bulk System: Solvent Boundary Potential for Computer Simulations, +!Journal of Chemical Physics, 1994, 100: 9050-9063 +! +!ZINC +! +!Stote, R.H. and Karplus, M. Zinc Binding in Proteins and +!Solution: A Simple but Accurate Nonbonded Representation, PROTEINS: +!Structure, Function, and Genetics 23:12-31 (1995) + +!read rtf card append +* Topology for water and ions +* +!31 1 + +!MASS 1 HT 1.00800 H ! TIPS3P WATER HYDROGEN +!MASS 2 HX 1.00800 H ! hydroxide hydrogen +!MASS 3 OT 15.99940 O ! TIPS3P WATER OXYGEN +!MASS 4 OX 15.99940 O ! hydroxide oxygen +!MASS 5 LIT 6.94100 LI ! Lithium ion +!MASS 6 SOD 22.98977 NA ! Sodium Ion +!MASS 7 MG 24.30500 MG ! Magnesium Ion +!MASS 8 POT 39.09830 K ! Potassium Ion +!MASS 9 CAL 40.08000 CA ! Calcium Ion +!MASS 10 RUB 85.46780 RB ! Rubidium Ion +!MASS 11 CES 132.90545 CS ! Cesium Ion +!MASS 12 BAR 137.32700 BA ! Barium Ion +!MASS 13 ZN 65.37000 ZN ! zinc (II) cation +!MASS 14 CAD 112.41100 CD ! cadmium (II) cation +!MASS 15 CLA 35.45000 CL ! Chloride Ion + +!default first none last none + +!RESI TIP3 0.000 ! tip3p water model, generate using noangle nodihedral +!GROUP +!ATOM OH2 OT -0.834 +!ATOM H1 HT 0.417 +!ATOM H2 HT 0.417 +!BOND OH2 H1 OH2 H2 !H1 H2 ! the last bond is needed for shake +!ANGLE H1 OH2 H2 ! required +!DONOR H1 OH2 +!DONOR H2 OH2 +!ACCEPTOR OH2 +!PATCHING FIRS NONE LAST NONE + +!RESI TP3M 0.000 ! "mmff" water model, as an analog of tip3p +!GROUP +!ATOM OH2 OT -0.834 ! these charges are replaced by the mmff setup +!ATOM H1 HT 0.417 ! these charges are replaced by the mmff setup +!ATOM H2 HT 0.417 ! these charges are replaced by the mmff setup +!BOND OH2 H1 OH2 H2 ! omits the H1-H2 bond, which is needed for shake with tip3p +!ANGLE H1 OH2 H2 ! required +!DONOR H1 OH2 +!DONOR H2 OH2 +!ACCEPTOR OH2 +!PATCHING FIRS NONE LAST NONE + +!RESI OH -1.00 ! hydroxide ion by adm.jr. +!GROUP +!ATOM O1 OX -1.32 +!ATOM H1 HX 0.32 +!BOND O1 H1 +!DONOR H1 O1 +!ACCEPTOR O1 + +! Ion parameters from Benoit Roux and Coworkers +! As of 8/10 new NBFIX terms required +! +!RESI LIT 1.00 ! Lithium Ion +!GROUP +!ATOM LIT LIT 1.00 +!PATCHING FIRST NONE LAST NONE + +!RESI SOD 1.00 ! Sodium Ion +!GROUP +!ATOM SOD SOD 1.00 +!PATCHING FIRST NONE LAST NONE + +!RESI MG 2.00 ! Magnesium Ion +!GROUP +!ATOM MG MG 2.00 +!PATCHING FIRST NONE LAST NONE + +!RESI POT 1.00 ! Potassium Ion +!GROUP +!ATOM POT POT 1.00 +!PATCHING FIRST NONE LAST NONE + +!RESI CAL 2.00 ! Calcium Ion +!GROUP +!ATOM CAL CAL 2.00 +!PATCHING FIRST NONE LAST NONE + +!RESI RUB 1.00 ! Rubidium Ion +!GROUP +!ATOM RUB RUB 1.00 +!PATCHING FIRST NONE LAST NONE + +!RESI CES 1.00 ! Cesium Ion +!GROUP +!ATOM CES CES 1.00 +!PATCHING FIRST NONE LAST NONE + +!RESI BAR 2.00 ! Barium Ion +!GROUP +!ATOM BAR BAR 2.00 +!PATCHING FIRST NONE LAST NONE + +!RESI ZN2 2.00 ! Zinc (II) cation, Roland Stote +!GROUP +!ATOM ZN ZN 2.00 +!PATCHING FIRST NONE LAST NONE + +!RESI CD2 2.00 ! Cadmium (II) cation +!GROUP +!ATOM CD CAD 2.00 +!PATCHING FIRST NONE LAST NONE + +!RESI CLA -1.00 ! Chloride Ion +!GROUP +!ATOM CLA CLA -1.00 +!PATCHING FIRST NONE LAST NONE + +!END + +!read para card flex append +!* Parameters for water and ions +!* + +!ATOMS +!MASS 1 HT 1.00800 ! TIPS3P WATER HYDROGEN +!MASS 2 HX 1.00800 ! hydroxide hydrogen +!MASS 3 OT 15.99940 ! TIPS3P WATER OXYGEN +!MASS 4 OX 15.99940 ! hydroxide oxygen +!MASS 5 LIT 6.94100 ! Lithium ion +!MASS 6 SOD 22.98977 ! Sodium Ion +!MASS 7 MG 24.30500 ! Magnesium Ion +!MASS 8 POT 39.09830 ! Potassium Ion +!MASS 9 CAL 40.08000 ! Calcium Ion +!MASS 10 RUB 85.46780 ! Rubidium Ion +!MASS 11 CES 132.90545 ! Cesium Ion +!MASS 12 BAR 137.32700 ! Barium Ion +!MASS 13 ZN 65.37000 ! zinc (II) cation +!MASS 14 CAD 112.41100 ! cadmium (II) cation +!MASS 15 CLA 35.45000 ! Chloride Ion + +BONDS +! +!V(bond) = Kb(b - b0)**2 +! +!Kb: kcal/mole/A**2 +!b0: A +! +!atom type Kb b0 +! +HT HT 999999999999 1.5139 ! from TIPS3P geometry (for SHAKE w/PARAM) +HT OT 999999999999 0.9572 ! from TIPS3P geometry +OX HX 999999999999 0.9700 ! hydroxide ion + +ANGLES +! +!V(angle) = Ktheta(Theta - Theta0)**2 +! +!V(Urey-Bradley) = Kub(S - S0)**2 +! +!Ktheta: kcal/mole/rad**2 +!Theta0: degrees +!Kub: kcal/mole/A**2 (Urey-Bradley) +!S0: A +! +!atom types Ktheta Theta0 Kub S0 +! +HT OT HT 999999999999 104.52 ! FROM TIPS3P GEOMETRY + +DIHEDRALS +! +!V(dihedral) = Kchi(1 + cos(n(chi) - delta)) +! +!Kchi: kcal/mole +!n: multiplicity +!delta: degrees +! +!atom types Kchi n delta +! + + +! +!IMPROPER +! +!V(improper) = Kpsi(psi - psi0)**2 +! +!Kpsi: kcal/mole/rad**2 +!psi0: degrees +!note that the second column of numbers (0) is ignored +! +!atom types Kpsi psi0 +! + +NONBONDED + +!TIP3P LJ parameters +HT 0.0 -0.046 0.2245 +OT 0.0 -0.1521 1.7682 + +!for hydroxide +OX 0.000000 -0.120000 1.700000 ! ALLOW POL ION + ! JG 8/27/89 +HX 0.000000 -0.046000 0.224500 ! ALLOW PEP POL SUL ARO ALC + ! same as TIP3P hydrogen, adm jr., 7/20/89 + +!ions +LIT 0.0 -0.00233 1.2975 ! Lithium + ! From S Noskov, target ddG(Li-Na) was 23-26.0 kcal/mol (see JPC B, Lamoureux&Roux,2006) +SOD 0.0 -0.0469 1.41075 ! new CHARMM Sodium + ! ddG of -18.6 kcal/mol with K+ from S. Noskov +MG 0.0 -0.0150 1.18500 ! Magnesium + ! B. Roux dA = -441.65 +POT 0.0 -0.0870 1.76375 ! Potassium + ! D. Beglovd and B. Roux, dA=-82.36+2.8 = -79.56 kca/mol +CAL 0.0 -0.120 1.367 ! Calcium + ! S. Marchand and B. Roux, dA = -384.8 kcal/mol +RUB 0.0000 -0.15 1.90 ! Rubidium + ! delta A with respect to POT is +6.0 kcal/mol in bulk water +CES 0.0 -0.1900 2.100 ! Cesium + ! delta A with respect to POT is +12.0 kcal/mol +BAR 0.0 -0.150 1.890 ! Barium + ! B. Roux, dA = dA[calcium] + 64.2 kcal/mol +ZN 0.000000 -0.250000 1.090000 ! Zinc + ! RHS March 18, 1990 +CAD 0.000000 -0.120000 1.357000 ! Cadmium + ! S. Marchand and B. Roux, from delta delta G +CLA 0.0 -0.150 2.27 ! Chloride + ! D. Beglovd and B. Roux, dA=-83.87+4.46 = -79.40 kcal/mol + +NBFIX +! Emin Rmin +! (kcal/mol) (A) +SOD CLA -0.083875 3.731 ! From osmotic pressure calibration, J. Phys.Chem.Lett. 1:183-189 +POT CLA -0.114236 4.081 ! From osmotic pressure calibration, J. Phys.Chem.Lett. 1:183-189 +!END + +!read para card flex append +* NBFix between carboxylate and sodium +* + +! These NBFixes will only apply if the main files have been read in first!!! +!NBFIX +SOD OC -0.075020 3.190 ! For prot carboxylate groups +SOD OCL -0.075020 3.190 ! For lipid carboxylate groups +SOD OC2D2 -0.075020 3.190 ! For carb carboxylate groups +SOD OG2D2 -0.075020 3.190 ! For CGenFF carboxylate groups +!END + +!return + diff --git a/test/input/Systems/BPTI_TIP3/Base/forceSwap.conf b/test/input/Systems/BPTI_TIP3/Base/forceSwap.conf new file mode 100644 index 000000000..5cc91e355 --- /dev/null +++ b/test/input/Systems/BPTI_TIP3/Base/forceSwap.conf @@ -0,0 +1,179 @@ +######################## +#Control file for GOMC_GCMC +######################## + +############################################################################ +# ========-------------------- INPUT --------------------------=========== +############################################################################ + +######################### +# enable, step (DO NOT MODIFY or the hybrid simulation and combine files may not work) +######################### +Restart True +Checkpoint false Output_data_restart.chk +#Lets us test GCMC and GEMC with one conf +ExpertMode True +#################################### +# kind {RESTART, RANDOM, INTSEED} (DO NOT MODIFY or the hybrid simulation and combine files may not work) +#################################### +PRNG INTSEED +Random_Seed 123 + +#################################### +# FORCE FIELD (DO NOT MODIFY or the hybrid simulation and combine files may not work) +#################################### +ParaTypeCHARMM true + +Parameters ./GOMC_par_all36_prot.prm +Parameters ./GOMC_toppar_water_ions_namd.str + +#################################### +# INPUT PDB FILES (DO NOT MODIFY or the hybrid simulation and combine files may not work) +#################################### +Coordinates 0 ./BPTI_no_water_in_pore.pdb +Coordinates 1 ./water_reservior_1_molecule.pdb + +#################################### +# INPUT PSF FILES (DO NOT MODIFY or the hybrid simulation and combine files may not work) +#################################### +Structure 0 ./BPTI_no_water_in_pore.psf +Structure 1 ./water_reservior_1_molecule.psf + +#################################### +# INPUT BINARY adn XSC FILES (DO NOT MODIFY or the hybrid simulation and combine files may not work) +#################################### + +binCoordinates 0 ./namdOut_box_0.restart.coor +#binVelocities 0 ./namdOut_box_0.restart.vel +#extendedSystem 0 ./namdOut_box_0.restart.xsc + +binCoordinates 1 ./water_reservior_1_molecule.coor +#binVelocities 1 ./namdOut_box_1.restart.vel +#extendedSystem 1 ./namdOut_box_1.restart.xsc + + + +############################################################################ +# =======--------------------- SYSTEM --------------------------=========== +############################################################################ +################################## +# ChemPots or Fugacities (DO NOT MODIFY or the hybrid simulation and combine files may not work) +################################## + + +############################# +# SIMULATION CONDITION +############################# +Temperature 298 +Potential SWITCH +Rswitch 10.0 +LRC false +Rcut 12 +RcutLow 1.0 +Exclude 1-4 + +############################# +# ELECTROSTATIC +############################# +Ewald true +ElectroStatic true +CachedFourier false +Tolerance 0.00001 +1-4scaling false + +############################### +# PRESSURE CALCULATION (DO NOT MODIFY or the hybrid simulation and combine files may not work) +################################ +PressureCalc true 1000 + +################################ +# STEPS (DO NOT MODIFY or the hybrid simulation and combine files may not work) +################################ +RunSteps 1000 +EqSteps 100 +AdjSteps 10 + + + +################################ +# MOVE FREQUENCY +################################ + + +SwapFreq 0.500 +DisFreq 0.200 +RotFreq 0.200 +RegrowthFreq 0.100 +IntraSwapFreq 0.000 +VolFreq 0.000 + +############################################################################ +# TARGETED SWAP (Dynamic subVolume) +############################################################################ +#SubVolumeBox 1 0 +#SubVolumeCenterList 1 146 676 +#SubVolumeDim 1 15 15 15 +#SubVolumeResidueKind 1 TIP3 +#SubVolumeRigidSwap 1 false + +################################ +# BOX DIMENSION #, X, Y, Z (DO NOT MODIFY or the hybrid simulation and combine files may not work) +################################ +CellBasisVector1 0 70.06 0.00 0.00 +CellBasisVector2 0 0.00 70.06 0.00 +CellBasisVector3 0 0.00 0.00 70.06 + +CellBasisVector1 1 30.0 0.00 0.00 +CellBasisVector2 1 0.00 30.0 0.00 +CellBasisVector3 1 0.00 0.00 30.0 + + + +############################## +# CBMC TRIALS +############################## +CBMC_First 16 +CBMC_Nth 8 +CBMC_Ang 50 +CBMC_Dih 50 + + +############################################################################ +# =======-------------------- OUTPUT (DO NOT MODIFY or the hybrid simulation and combine files may not work) --------------------------=========== +############################################################################ + + +########################## +# statistics filename add (DO NOT MODIFY or the hybrid simulation and combine files may not work) +########################## +OutputName Base + +##################################### +# enable, frequency (DO NOT MODIFY or the hybrid simulation and combine files may not work) +##################################### +RestartFreq True 1000 +CheckpointFreq True 1000 +CoordinatesFreq True 100 +ConsoleFreq True 100 +BlockAverageFreq False 10 +HistogramFreq False 10 + +################################ +# OutHistSettings (DO NOT MODIFY or the hybrid simulation and combine files may not work) +################################ +DistName dis +HistName his +RunNumber 1 +RunLetter a +SampleFreq 100 + +################################## +# enable: blk avg., fluct. (DO NOT MODIFY or the hybrid simulation and combine files may not work) +################################## +OutEnergy true true +OutPressure true true +OutMolNum true true +OutDensity true true +OutVolume true true +OutSurfaceTention false false + diff --git a/test/input/Systems/BPTI_TIP3/Base/in.conf b/test/input/Systems/BPTI_TIP3/Base/in.conf new file mode 100644 index 000000000..4b5aec72d --- /dev/null +++ b/test/input/Systems/BPTI_TIP3/Base/in.conf @@ -0,0 +1,179 @@ +######################## +#Control file for GOMC_GCMC +######################## + +############################################################################ +# ========-------------------- INPUT --------------------------=========== +############################################################################ + +######################### +# enable, step (DO NOT MODIFY or the hybrid simulation and combine files may not work) +######################### +Restart True +Checkpoint false Output_data_restart.chk +#Lets us test GCMC and GEMC with one conf +ExpertMode True +#################################### +# kind {RESTART, RANDOM, INTSEED} (DO NOT MODIFY or the hybrid simulation and combine files may not work) +#################################### +PRNG INTSEED +Random_Seed 123 + +#################################### +# FORCE FIELD (DO NOT MODIFY or the hybrid simulation and combine files may not work) +#################################### +ParaTypeCHARMM true + +Parameters ./GOMC_par_all36_prot.prm +Parameters ./GOMC_toppar_water_ions_namd.str + +#################################### +# INPUT PDB FILES (DO NOT MODIFY or the hybrid simulation and combine files may not work) +#################################### +Coordinates 0 ./BPTI_no_water_in_pore.pdb +Coordinates 1 ./water_reservior_for_protein_cl_water_rev_1.pdb + +#################################### +# INPUT PSF FILES (DO NOT MODIFY or the hybrid simulation and combine files may not work) +#################################### +Structure 0 ./BPTI_no_water_in_pore.psf +Structure 1 ./water_reservior_for_protein_cl_water_rev_1.psf + +#################################### +# INPUT BINARY adn XSC FILES (DO NOT MODIFY or the hybrid simulation and combine files may not work) +#################################### + +binCoordinates 0 ./namdOut_box_0.restart.coor +binVelocities 0 ./namdOut_box_0.restart.vel +extendedSystem 0 ./namdOut_box_0.restart.xsc + +binCoordinates 1 ./namdOut_box_1.restart.coor +binVelocities 1 ./namdOut_box_1.restart.vel +extendedSystem 1 ./namdOut_box_1.restart.xsc + + + +############################################################################ +# =======--------------------- SYSTEM --------------------------=========== +############################################################################ +################################## +# ChemPots or Fugacities (DO NOT MODIFY or the hybrid simulation and combine files may not work) +################################## + + +############################# +# SIMULATION CONDITION +############################# +Temperature 298 +Potential SWITCH +Rswitch 10.0 +LRC false +Rcut 12 +RcutLow 1.0 +Exclude 1-4 + +############################# +# ELECTROSTATIC +############################# +Ewald true +ElectroStatic true +CachedFourier false +Tolerance 0.00001 +1-4scaling false + +############################### +# PRESSURE CALCULATION (DO NOT MODIFY or the hybrid simulation and combine files may not work) +################################ +PressureCalc true 1000 + +################################ +# STEPS (DO NOT MODIFY or the hybrid simulation and combine files may not work) +################################ +RunSteps 1000 +EqSteps 100 +AdjSteps 10 + + + +################################ +# MOVE FREQUENCY +################################ + + +SwapFreq 0.500 +DisFreq 0.200 +RotFreq 0.200 +RegrowthFreq 0.100 +IntraSwapFreq 0.000 +VolFreq 0.000 + +############################################################################ +# TARGETED SWAP (Dynamic subVolume) +############################################################################ +#SubVolumeBox 1 0 +#SubVolumeCenterList 1 146 676 +#SubVolumeDim 1 15 15 15 +#SubVolumeResidueKind 1 TIP3 +#SubVolumeRigidSwap 1 false + +################################ +# BOX DIMENSION #, X, Y, Z (DO NOT MODIFY or the hybrid simulation and combine files may not work) +################################ +CellBasisVector1 0 70.06 0.00 0.00 +CellBasisVector2 0 0.00 70.06 0.00 +CellBasisVector3 0 0.00 0.00 70.06 + +CellBasisVector1 1 30.0 0.00 0.00 +CellBasisVector2 1 0.00 30.0 0.00 +CellBasisVector3 1 0.00 0.00 30.0 + + + +############################## +# CBMC TRIALS +############################## +CBMC_First 16 +CBMC_Nth 8 +CBMC_Ang 50 +CBMC_Dih 50 + + +############################################################################ +# =======-------------------- OUTPUT (DO NOT MODIFY or the hybrid simulation and combine files may not work) --------------------------=========== +############################################################################ + + +########################## +# statistics filename add (DO NOT MODIFY or the hybrid simulation and combine files may not work) +########################## +OutputName Base + +##################################### +# enable, frequency (DO NOT MODIFY or the hybrid simulation and combine files may not work) +##################################### +RestartFreq True 1000 +CheckpointFreq True 1000 +CoordinatesFreq True 100 +ConsoleFreq True 100 +BlockAverageFreq False 10 +HistogramFreq False 10 + +################################ +# OutHistSettings (DO NOT MODIFY or the hybrid simulation and combine files may not work) +################################ +DistName dis +HistName his +RunNumber 1 +RunLetter a +SampleFreq 100 + +################################## +# enable: blk avg., fluct. (DO NOT MODIFY or the hybrid simulation and combine files may not work) +################################## +OutEnergy true true +OutPressure true true +OutMolNum true true +OutDensity true true +OutVolume true true +OutSurfaceTention false false + diff --git a/test/input/Systems/BPTI_TIP3/Base/namdOut_box_0.restart.coor b/test/input/Systems/BPTI_TIP3/Base/namdOut_box_0.restart.coor new file mode 100644 index 000000000..42ba74697 Binary files /dev/null and b/test/input/Systems/BPTI_TIP3/Base/namdOut_box_0.restart.coor differ diff --git a/test/input/Systems/BPTI_TIP3/Base/namdOut_box_0.restart.vel b/test/input/Systems/BPTI_TIP3/Base/namdOut_box_0.restart.vel new file mode 100644 index 000000000..d43b280f0 Binary files /dev/null and b/test/input/Systems/BPTI_TIP3/Base/namdOut_box_0.restart.vel differ diff --git a/test/input/Systems/BPTI_TIP3/Base/namdOut_box_0.restart.xsc b/test/input/Systems/BPTI_TIP3/Base/namdOut_box_0.restart.xsc new file mode 100644 index 000000000..313b032a8 --- /dev/null +++ b/test/input/Systems/BPTI_TIP3/Base/namdOut_box_0.restart.xsc @@ -0,0 +1,3 @@ +# NAMD extended system configuration restart file +#$LABELS step a_x a_y a_z b_x b_y b_z c_x c_y c_z o_x o_y o_z +2000 70.06 0 0 0 70.06 0 0 0 70.06 35.03 35.03 35.03 diff --git a/test/input/Systems/BPTI_TIP3/Base/namdOut_box_1.restart.coor b/test/input/Systems/BPTI_TIP3/Base/namdOut_box_1.restart.coor new file mode 100644 index 000000000..c6475d4df Binary files /dev/null and b/test/input/Systems/BPTI_TIP3/Base/namdOut_box_1.restart.coor differ diff --git a/test/input/Systems/BPTI_TIP3/Base/namdOut_box_1.restart.vel b/test/input/Systems/BPTI_TIP3/Base/namdOut_box_1.restart.vel new file mode 100644 index 000000000..e8cf505f5 Binary files /dev/null and b/test/input/Systems/BPTI_TIP3/Base/namdOut_box_1.restart.vel differ diff --git a/test/input/Systems/BPTI_TIP3/Base/namdOut_box_1.restart.xsc b/test/input/Systems/BPTI_TIP3/Base/namdOut_box_1.restart.xsc new file mode 100644 index 000000000..a83f3c14c --- /dev/null +++ b/test/input/Systems/BPTI_TIP3/Base/namdOut_box_1.restart.xsc @@ -0,0 +1,3 @@ +# NAMD extended system configuration restart file +#$LABELS step a_x a_y a_z b_x b_y b_z c_x c_y c_z o_x o_y o_z +2000 30 0 0 0 30 0 0 0 30 15 15 15 diff --git a/test/input/Systems/BPTI_TIP3/Base/water_reservior_1_molecule.coor b/test/input/Systems/BPTI_TIP3/Base/water_reservior_1_molecule.coor new file mode 100644 index 000000000..7157eb125 Binary files /dev/null and b/test/input/Systems/BPTI_TIP3/Base/water_reservior_1_molecule.coor differ diff --git a/test/input/Systems/BPTI_TIP3/Base/water_reservior_1_molecule.pdb b/test/input/Systems/BPTI_TIP3/Base/water_reservior_1_molecule.pdb new file mode 100644 index 000000000..d03ac3ed2 --- /dev/null +++ b/test/input/Systems/BPTI_TIP3/Base/water_reservior_1_molecule.pdb @@ -0,0 +1,5 @@ +CRYST1 30.000 30.000 30.000 90.00 90.00 90.00 P 1 +ATOM 1 OH2 TIP3W 1 6.763 15.473 16.671 1.00 0.00 O +ATOM 2 H1 TIP3W 1 6.966 16.434 16.863 1.00 0.00 H +ATOM 3 H2 TIP3W 1 7.582 14.921 16.831 1.00 0.00 H +END diff --git a/test/input/Systems/BPTI_TIP3/Base/water_reservior_1_molecule.psf b/test/input/Systems/BPTI_TIP3/Base/water_reservior_1_molecule.psf new file mode 100644 index 000000000..78100e64b --- /dev/null +++ b/test/input/Systems/BPTI_TIP3/Base/water_reservior_1_molecule.psf @@ -0,0 +1,34 @@ +PSF + + 3 !NTITLE + REMARKS this file WT1er_reservior_for_protein_cl_WT1er - created by mBuild/foyer using the + REMARKS parameters from the {'WT1': 'files/ffxml/pore-spce.xml'} force field via MoSDef + REMARKS created on 2021-01-28 11:37:28.470360 + + + 3 !NATOM + 1 WT1 1 TIP3 OH2 OT -0.834000 15.9994 + 2 WT1 1 TIP3 H1 HT 0.417000 1.0080 + 3 WT1 1 TIP3 H2 HT 0.417000 1.0080 + 2 !NBOND: bonds + 1 2 1 3 + + 1 !NTHETA: angles + 2 1 3 + 0 !NPHI: dihedrals + + + 0 !NIMPHI: impropers + + + 0 !NDON: donors + + + 0 !NACC: acceptors + + + 0 !NNB + + 1 0 !NGRP + 0 1 0 + diff --git a/test/input/Systems/BPTI_TIP3/Base/water_reservior_for_protein_cl_water_rev_1.pdb b/test/input/Systems/BPTI_TIP3/Base/water_reservior_for_protein_cl_water_rev_1.pdb new file mode 100644 index 000000000..c74ca145a --- /dev/null +++ b/test/input/Systems/BPTI_TIP3/Base/water_reservior_for_protein_cl_water_rev_1.pdb @@ -0,0 +1,812 @@ +CRYST1 30.000 30.000 30.000 90.00 90.00 90.00 P 1 +ATOM 1 OH2 TIP3W 1 6.763 15.473 16.671 1.00 0.00 O +ATOM 2 H1 TIP3W 1 6.966 16.434 16.863 1.00 0.00 H +ATOM 3 H2 TIP3W 1 7.582 14.921 16.831 1.00 0.00 H +ATOM 4 OH2 TIP3W 2 27.060 13.367 6.526 1.00 0.00 O +ATOM 5 H1 TIP3W 2 26.756 12.998 7.404 1.00 0.00 H +ATOM 6 H2 TIP3W 2 27.662 14.150 6.683 1.00 0.00 H +ATOM 7 OH2 TIP3W 3 6.846 9.783 10.832 1.00 0.00 O +ATOM 8 H1 TIP3W 3 6.175 10.410 11.229 1.00 0.00 H +ATOM 9 H2 TIP3W 3 7.703 9.844 11.344 1.00 0.00 H +ATOM 10 OH2 TIP3W 4 26.769 5.258 14.199 1.00 0.00 O +ATOM 11 H1 TIP3W 4 27.619 4.833 13.888 1.00 0.00 H +ATOM 12 H2 TIP3W 4 26.735 5.243 15.198 1.00 0.00 H +ATOM 13 OH2 TIP3W 5 7.138 21.020 26.638 1.00 0.00 O +ATOM 14 H1 TIP3W 5 7.172 20.758 25.673 1.00 0.00 H +ATOM 15 H2 TIP3W 5 8.024 21.396 26.913 1.00 0.00 H +ATOM 16 OH2 TIP3W 6 27.408 25.066 7.112 1.00 0.00 O +ATOM 17 H1 TIP3W 6 27.960 25.338 6.323 1.00 0.00 H +ATOM 18 H2 TIP3W 6 26.662 24.472 6.808 1.00 0.00 H +ATOM 19 OH2 TIP3W 7 5.727 18.876 16.945 1.00 0.00 O +ATOM 20 H1 TIP3W 7 4.802 19.224 16.793 1.00 0.00 H +ATOM 21 H2 TIP3W 7 6.220 19.495 17.556 1.00 0.00 H +ATOM 22 OH2 TIP3W 8 1.129 8.623 9.597 1.00 0.00 O +ATOM 23 H1 TIP3W 8 0.240 9.069 9.706 1.00 0.00 H +ATOM 24 H2 TIP3W 8 1.844 9.205 9.985 1.00 0.00 H +ATOM 25 OH2 TIP3W 9 12.365 7.307 27.031 1.00 0.00 O +ATOM 26 H1 TIP3W 9 11.480 6.911 26.782 1.00 0.00 H +ATOM 27 H2 TIP3W 9 13.086 6.628 26.890 1.00 0.00 H +ATOM 28 OH2 TIP3W 10 11.798 20.035 22.936 1.00 0.00 O +ATOM 29 H1 TIP3W 10 11.025 20.667 22.873 1.00 0.00 H +ATOM 30 H2 TIP3W 10 11.482 19.102 22.759 1.00 0.00 H +ATOM 31 OH2 TIP3W 11 11.925 10.610 26.802 1.00 0.00 O +ATOM 32 H1 TIP3W 11 12.421 9.768 26.590 1.00 0.00 H +ATOM 33 H2 TIP3W 11 11.185 10.409 27.444 1.00 0.00 H +ATOM 34 OH2 TIP3W 12 17.095 11.551 7.081 1.00 0.00 O +ATOM 35 H1 TIP3W 12 17.636 10.965 7.685 1.00 0.00 H +ATOM 36 H2 TIP3W 12 17.167 11.218 6.140 1.00 0.00 H +ATOM 37 OH2 TIP3W 13 19.792 26.970 5.892 1.00 0.00 O +ATOM 38 H1 TIP3W 13 19.989 26.032 6.179 1.00 0.00 H +ATOM 39 H2 TIP3W 13 20.141 27.609 6.577 1.00 0.00 H +ATOM 40 OH2 TIP3W 14 21.805 16.392 0.574 1.00 0.00 O +ATOM 41 H1 TIP3W 14 22.079 17.204 0.058 1.00 0.00 H +ATOM 42 H2 TIP3W 14 20.873 16.512 0.915 1.00 0.00 H +ATOM 43 OH2 TIP3W 15 3.115 9.217 11.803 1.00 0.00 O +ATOM 44 H1 TIP3W 15 4.030 8.862 11.608 1.00 0.00 H +ATOM 45 H2 TIP3W 15 3.191 10.064 12.329 1.00 0.00 H +ATOM 46 OH2 TIP3W 16 5.728 7.840 0.661 1.00 0.00 O +ATOM 47 H1 TIP3W 16 6.012 7.141 0.004 1.00 0.00 H +ATOM 48 H2 TIP3W 16 5.233 8.565 0.183 1.00 0.00 H +ATOM 49 OH2 TIP3W 17 8.949 18.109 17.875 1.00 0.00 O +ATOM 50 H1 TIP3W 17 9.639 18.249 18.586 1.00 0.00 H +ATOM 51 H2 TIP3W 17 8.446 18.960 17.726 1.00 0.00 H +ATOM 52 OH2 TIP3W 18 10.763 19.264 2.138 1.00 0.00 O +ATOM 53 H1 TIP3W 18 10.335 20.136 1.897 1.00 0.00 H +ATOM 54 H2 TIP3W 18 10.183 18.511 1.827 1.00 0.00 H +ATOM 55 OH2 TIP3W 19 0.971 4.575 5.057 1.00 0.00 O +ATOM 56 H1 TIP3W 19 1.171 4.131 5.931 1.00 0.00 H +ATOM 57 H2 TIP3W 19 0.346 4.000 4.528 1.00 0.00 H +ATOM 58 OH2 TIP3W 20 15.333 22.647 2.840 1.00 0.00 O +ATOM 59 H1 TIP3W 20 15.664 21.711 2.718 1.00 0.00 H +ATOM 60 H2 TIP3W 20 16.080 23.290 2.668 1.00 0.00 H +ATOM 61 OH2 TIP3W 21 19.332 23.058 17.157 1.00 0.00 O +ATOM 62 H1 TIP3W 21 19.122 22.167 16.753 1.00 0.00 H +ATOM 63 H2 TIP3W 21 19.681 23.672 16.450 1.00 0.00 H +ATOM 64 OH2 TIP3W 22 22.489 6.889 25.162 1.00 0.00 O +ATOM 65 H1 TIP3W 22 22.145 7.654 24.618 1.00 0.00 H +ATOM 66 H2 TIP3W 22 21.928 6.784 25.983 1.00 0.00 H +ATOM 67 OH2 TIP3W 23 14.388 13.557 24.431 1.00 0.00 O +ATOM 68 H1 TIP3W 23 14.965 13.039 23.799 1.00 0.00 H +ATOM 69 H2 TIP3W 23 13.553 13.845 23.962 1.00 0.00 H +ATOM 70 OH2 TIP3W 24 25.057 12.963 19.912 1.00 0.00 O +ATOM 71 H1 TIP3W 24 25.411 13.608 20.590 1.00 0.00 H +ATOM 72 H2 TIP3W 24 25.817 12.457 19.504 1.00 0.00 H +ATOM 73 OH2 TIP3W 25 7.643 19.634 1.759 1.00 0.00 O +ATOM 74 H1 TIP3W 25 8.176 20.079 1.040 1.00 0.00 H +ATOM 75 H2 TIP3W 25 7.686 20.182 2.595 1.00 0.00 H +ATOM 76 OH2 TIP3W 26 26.702 8.562 15.021 1.00 0.00 O +ATOM 77 H1 TIP3W 26 27.435 8.369 15.674 1.00 0.00 H +ATOM 78 H2 TIP3W 26 26.016 9.148 15.453 1.00 0.00 H +ATOM 79 OH2 TIP3W 27 10.738 18.129 14.832 1.00 0.00 O +ATOM 80 H1 TIP3W 27 10.335 18.669 14.092 1.00 0.00 H +ATOM 81 H2 TIP3W 27 11.716 18.329 14.896 1.00 0.00 H +ATOM 82 OH2 TIP3W 28 12.578 10.736 6.234 1.00 0.00 O +ATOM 83 H1 TIP3W 28 11.672 11.140 6.363 1.00 0.00 H +ATOM 84 H2 TIP3W 28 12.960 10.480 7.122 1.00 0.00 H +ATOM 85 OH2 TIP3W 29 22.418 25.447 15.569 1.00 0.00 O +ATOM 86 H1 TIP3W 29 21.731 26.173 15.585 1.00 0.00 H +ATOM 87 H2 TIP3W 29 22.670 25.247 14.622 1.00 0.00 H +ATOM 88 OH2 TIP3W 30 7.328 26.661 8.206 1.00 0.00 O +ATOM 89 H1 TIP3W 30 7.243 26.291 7.280 1.00 0.00 H +ATOM 90 H2 TIP3W 30 8.149 27.229 8.265 1.00 0.00 H +ATOM 91 OH2 TIP3W 31 2.518 12.275 10.528 1.00 0.00 O +ATOM 92 H1 TIP3W 31 3.196 11.539 10.521 1.00 0.00 H +ATOM 93 H2 TIP3W 31 2.935 13.116 10.181 1.00 0.00 H +ATOM 94 OH2 TIP3W 32 7.778 5.494 9.466 1.00 0.00 O +ATOM 95 H1 TIP3W 32 7.695 5.903 8.557 1.00 0.00 H +ATOM 96 H2 TIP3W 32 8.532 4.837 9.469 1.00 0.00 H +ATOM 97 OH2 TIP3W 33 20.764 25.623 3.081 1.00 0.00 O +ATOM 98 H1 TIP3W 33 20.804 26.574 3.392 1.00 0.00 H +ATOM 99 H2 TIP3W 33 19.961 25.497 2.499 1.00 0.00 H +ATOM 100 OH2 TIP3W 34 27.124 4.859 2.738 1.00 0.00 O +ATOM 101 H1 TIP3W 34 26.708 3.957 2.856 1.00 0.00 H +ATOM 102 H2 TIP3W 34 27.996 4.764 2.258 1.00 0.00 H +ATOM 103 OH2 TIP3W 35 11.283 1.289 22.401 1.00 0.00 O +ATOM 104 H1 TIP3W 35 10.321 1.558 22.352 1.00 0.00 H +ATOM 105 H2 TIP3W 35 11.392 0.369 22.024 1.00 0.00 H +ATOM 106 OH2 TIP3W 36 24.903 13.427 0.479 1.00 0.00 O +ATOM 107 H1 TIP3W 36 25.267 12.545 0.779 1.00 0.00 H +ATOM 108 H2 TIP3W 36 25.634 13.962 0.054 1.00 0.00 H +ATOM 109 OH2 TIP3W 37 7.284 15.315 2.238 1.00 0.00 O +ATOM 110 H1 TIP3W 37 6.362 15.686 2.128 1.00 0.00 H +ATOM 111 H2 TIP3W 37 7.803 15.891 2.869 1.00 0.00 H +ATOM 112 OH2 TIP3W 38 6.386 18.233 26.322 1.00 0.00 O +ATOM 113 H1 TIP3W 38 5.879 18.505 27.140 1.00 0.00 H +ATOM 114 H2 TIP3W 38 5.888 18.528 25.507 1.00 0.00 H +ATOM 115 OH2 TIP3W 39 19.378 0.772 9.425 1.00 0.00 O +ATOM 116 H1 TIP3W 39 19.840 0.213 8.736 1.00 0.00 H +ATOM 117 H2 TIP3W 39 20.045 1.368 9.873 1.00 0.00 H +ATOM 118 OH2 TIP3W 40 5.442 14.146 5.722 1.00 0.00 O +ATOM 119 H1 TIP3W 40 4.827 14.476 5.005 1.00 0.00 H +ATOM 120 H2 TIP3W 40 5.413 13.147 5.754 1.00 0.00 H +ATOM 121 OH2 TIP3W 41 11.519 20.080 8.204 1.00 0.00 O +ATOM 122 H1 TIP3W 41 11.835 19.279 7.695 1.00 0.00 H +ATOM 123 H2 TIP3W 41 11.084 19.784 9.054 1.00 0.00 H +ATOM 124 OH2 TIP3W 42 20.295 1.278 25.269 1.00 0.00 O +ATOM 125 H1 TIP3W 42 21.150 0.842 25.551 1.00 0.00 H +ATOM 126 H2 TIP3W 42 19.527 0.839 25.737 1.00 0.00 H +ATOM 127 OH2 TIP3W 43 4.045 6.335 27.111 1.00 0.00 O +ATOM 128 H1 TIP3W 43 3.556 7.071 27.579 1.00 0.00 H +ATOM 129 H2 TIP3W 43 3.436 5.550 26.998 1.00 0.00 H +ATOM 130 OH2 TIP3W 44 5.987 9.161 24.534 1.00 0.00 O +ATOM 131 H1 TIP3W 44 6.739 8.638 24.938 1.00 0.00 H +ATOM 132 H2 TIP3W 44 5.157 9.023 25.074 1.00 0.00 H +ATOM 133 OH2 TIP3W 45 11.241 26.999 2.069 1.00 0.00 O +ATOM 134 H1 TIP3W 45 11.244 27.999 2.051 1.00 0.00 H +ATOM 135 H2 TIP3W 45 12.155 26.658 1.848 1.00 0.00 H +ATOM 136 OH2 TIP3W 46 17.145 18.419 22.915 1.00 0.00 O +ATOM 137 H1 TIP3W 46 17.567 19.263 22.583 1.00 0.00 H +ATOM 138 H2 TIP3W 46 16.163 18.563 23.037 1.00 0.00 H +ATOM 139 OH2 TIP3W 47 7.022 7.511 18.033 1.00 0.00 O +ATOM 140 H1 TIP3W 47 6.338 7.778 18.713 1.00 0.00 H +ATOM 141 H2 TIP3W 47 6.974 6.524 17.882 1.00 0.00 H +ATOM 142 OH2 TIP3W 48 23.584 12.870 8.797 1.00 0.00 O +ATOM 143 H1 TIP3W 48 22.649 13.222 8.853 1.00 0.00 H +ATOM 144 H2 TIP3W 48 24.221 13.558 9.142 1.00 0.00 H +ATOM 145 OH2 TIP3W 49 11.660 22.541 6.370 1.00 0.00 O +ATOM 146 H1 TIP3W 49 10.763 22.610 6.806 1.00 0.00 H +ATOM 147 H2 TIP3W 49 11.929 23.439 6.020 1.00 0.00 H +ATOM 148 OH2 TIP3W 50 17.416 18.619 3.119 1.00 0.00 O +ATOM 149 H1 TIP3W 50 16.865 17.812 3.333 1.00 0.00 H +ATOM 150 H2 TIP3W 50 18.210 18.653 3.727 1.00 0.00 H +ATOM 151 OH2 TIP3W 51 17.743 21.176 10.013 1.00 0.00 O +ATOM 152 H1 TIP3W 51 18.588 20.849 10.436 1.00 0.00 H +ATOM 153 H2 TIP3W 51 17.103 20.414 9.914 1.00 0.00 H +ATOM 154 OH2 TIP3W 52 15.968 19.106 12.994 1.00 0.00 O +ATOM 155 H1 TIP3W 52 16.120 18.814 12.049 1.00 0.00 H +ATOM 156 H2 TIP3W 52 16.553 19.891 13.199 1.00 0.00 H +ATOM 157 OH2 TIP3W 53 22.757 2.073 20.917 1.00 0.00 O +ATOM 158 H1 TIP3W 53 23.367 1.858 21.680 1.00 0.00 H +ATOM 159 H2 TIP3W 53 22.566 3.054 20.909 1.00 0.00 H +ATOM 160 OH2 TIP3W 54 25.256 9.058 5.415 1.00 0.00 O +ATOM 161 H1 TIP3W 54 25.148 9.485 4.517 1.00 0.00 H +ATOM 162 H2 TIP3W 54 26.164 9.269 5.778 1.00 0.00 H +ATOM 163 OH2 TIP3W 55 13.733 26.851 9.730 1.00 0.00 O +ATOM 164 H1 TIP3W 55 13.249 27.718 9.853 1.00 0.00 H +ATOM 165 H2 TIP3W 55 14.657 27.030 9.393 1.00 0.00 H +ATOM 166 OH2 TIP3W 56 14.082 23.370 15.035 1.00 0.00 O +ATOM 167 H1 TIP3W 56 13.494 22.620 14.732 1.00 0.00 H +ATOM 168 H2 TIP3W 56 14.710 23.037 15.739 1.00 0.00 H +ATOM 169 OH2 TIP3W 57 7.554 14.645 22.389 1.00 0.00 O +ATOM 170 H1 TIP3W 57 8.552 14.694 22.336 1.00 0.00 H +ATOM 171 H2 TIP3W 57 7.160 15.499 22.047 1.00 0.00 H +ATOM 172 OH2 TIP3W 58 22.715 14.706 2.156 1.00 0.00 O +ATOM 173 H1 TIP3W 58 21.734 14.570 2.015 1.00 0.00 H +ATOM 174 H2 TIP3W 58 22.877 15.629 2.506 1.00 0.00 H +ATOM 175 OH2 TIP3W 59 7.874 21.926 22.899 1.00 0.00 O +ATOM 176 H1 TIP3W 59 8.872 21.869 22.933 1.00 0.00 H +ATOM 177 H2 TIP3W 59 7.481 21.044 23.157 1.00 0.00 H +ATOM 178 OH2 TIP3W 60 13.013 8.190 23.966 1.00 0.00 O +ATOM 179 H1 TIP3W 60 12.098 8.195 24.371 1.00 0.00 H +ATOM 180 H2 TIP3W 60 13.114 7.385 23.381 1.00 0.00 H +ATOM 181 OH2 TIP3W 61 21.079 10.673 18.136 1.00 0.00 O +ATOM 182 H1 TIP3W 61 20.147 11.034 18.179 1.00 0.00 H +ATOM 183 H2 TIP3W 61 21.720 11.363 18.473 1.00 0.00 H +ATOM 184 OH2 TIP3W 62 14.399 1.556 18.020 1.00 0.00 O +ATOM 185 H1 TIP3W 62 13.653 0.890 17.982 1.00 0.00 H +ATOM 186 H2 TIP3W 62 15.243 1.131 17.694 1.00 0.00 H +ATOM 187 OH2 TIP3W 63 15.619 3.543 6.155 1.00 0.00 O +ATOM 188 H1 TIP3W 63 15.688 3.457 5.161 1.00 0.00 H +ATOM 189 H2 TIP3W 63 16.157 4.330 6.460 1.00 0.00 H +ATOM 190 OH2 TIP3W 64 0.709 3.471 10.947 1.00 0.00 O +ATOM 191 H1 TIP3W 64 1.192 4.177 11.465 1.00 0.00 H +ATOM 192 H2 TIP3W 64 1.351 3.011 10.333 1.00 0.00 H +ATOM 193 OH2 TIP3W 65 15.445 9.750 24.238 1.00 0.00 O +ATOM 194 H1 TIP3W 65 15.930 9.093 24.816 1.00 0.00 H +ATOM 195 H2 TIP3W 65 15.364 9.383 23.311 1.00 0.00 H +ATOM 196 OH2 TIP3W 66 16.871 6.443 6.446 1.00 0.00 O +ATOM 197 H1 TIP3W 66 17.235 6.420 5.514 1.00 0.00 H +ATOM 198 H2 TIP3W 66 16.018 6.965 6.458 1.00 0.00 H +ATOM 199 OH2 TIP3W 67 25.444 27.343 12.287 1.00 0.00 O +ATOM 200 H1 TIP3W 67 25.065 26.419 12.348 1.00 0.00 H +ATOM 201 H2 TIP3W 67 24.795 27.996 12.678 1.00 0.00 H +ATOM 202 OH2 TIP3W 68 2.296 14.015 14.345 1.00 0.00 O +ATOM 203 H1 TIP3W 68 3.086 13.443 14.121 1.00 0.00 H +ATOM 204 H2 TIP3W 68 2.339 14.864 13.818 1.00 0.00 H +ATOM 205 OH2 TIP3W 69 9.795 8.934 4.388 1.00 0.00 O +ATOM 206 H1 TIP3W 69 9.118 8.956 5.124 1.00 0.00 H +ATOM 207 H2 TIP3W 69 10.301 9.796 4.374 1.00 0.00 H +ATOM 208 OH2 TIP3W 70 19.284 0.938 16.241 1.00 0.00 O +ATOM 209 H1 TIP3W 70 19.632 0.000 16.258 1.00 0.00 H +ATOM 210 H2 TIP3W 70 18.334 0.947 16.553 1.00 0.00 H +ATOM 211 OH2 TIP3W 71 25.292 24.431 23.775 1.00 0.00 O +ATOM 212 H1 TIP3W 71 25.850 23.617 23.938 1.00 0.00 H +ATOM 213 H2 TIP3W 71 24.385 24.299 24.175 1.00 0.00 H +ATOM 214 OH2 TIP3W 72 1.441 12.774 7.527 1.00 0.00 O +ATOM 215 H1 TIP3W 72 1.935 13.637 7.418 1.00 0.00 H +ATOM 216 H2 TIP3W 72 1.547 12.446 8.466 1.00 0.00 H +ATOM 217 OH2 TIP3W 73 9.029 26.567 21.854 1.00 0.00 O +ATOM 218 H1 TIP3W 73 9.495 25.685 21.771 1.00 0.00 H +ATOM 219 H2 TIP3W 73 9.632 27.294 21.527 1.00 0.00 H +ATOM 220 OH2 TIP3W 74 5.251 28.011 12.775 1.00 0.00 O +ATOM 221 H1 TIP3W 74 4.408 27.528 13.013 1.00 0.00 H +ATOM 222 H2 TIP3W 74 5.950 27.348 12.505 1.00 0.00 H +ATOM 223 OH2 TIP3W 75 25.141 17.145 15.690 1.00 0.00 O +ATOM 224 H1 TIP3W 75 25.719 17.622 15.027 1.00 0.00 H +ATOM 225 H2 TIP3W 75 25.583 16.290 15.962 1.00 0.00 H +ATOM 226 OH2 TIP3W 76 10.875 10.019 16.305 1.00 0.00 O +ATOM 227 H1 TIP3W 76 11.755 9.938 16.773 1.00 0.00 H +ATOM 228 H2 TIP3W 76 10.144 9.706 16.912 1.00 0.00 H +ATOM 229 OH2 TIP3W 77 2.459 11.283 14.567 1.00 0.00 O +ATOM 230 H1 TIP3W 77 2.041 11.394 13.665 1.00 0.00 H +ATOM 231 H2 TIP3W 77 2.925 10.399 14.612 1.00 0.00 H +ATOM 232 OH2 TIP3W 78 24.291 10.008 27.267 1.00 0.00 O +ATOM 233 H1 TIP3W 78 23.575 9.375 27.562 1.00 0.00 H +ATOM 234 H2 TIP3W 78 24.288 10.814 27.859 1.00 0.00 H +ATOM 235 OH2 TIP3W 79 14.434 14.512 14.640 1.00 0.00 O +ATOM 236 H1 TIP3W 79 14.537 15.494 14.802 1.00 0.00 H +ATOM 237 H2 TIP3W 79 13.885 14.366 13.817 1.00 0.00 H +ATOM 238 OH2 TIP3W 80 25.401 26.120 14.835 1.00 0.00 O +ATOM 239 H1 TIP3W 80 24.758 26.879 14.733 1.00 0.00 H +ATOM 240 H2 TIP3W 80 24.970 25.273 14.524 1.00 0.00 H +ATOM 241 OH2 TIP3W 81 2.743 15.309 22.768 1.00 0.00 O +ATOM 242 H1 TIP3W 81 3.741 15.362 22.801 1.00 0.00 H +ATOM 243 H2 TIP3W 81 2.410 14.790 23.556 1.00 0.00 H +ATOM 244 OH2 TIP3W 82 21.480 27.318 10.756 1.00 0.00 O +ATOM 245 H1 TIP3W 82 21.858 27.978 11.405 1.00 0.00 H +ATOM 246 H2 TIP3W 82 20.706 27.730 10.274 1.00 0.00 H +ATOM 247 OH2 TIP3W 83 12.304 23.321 2.685 1.00 0.00 O +ATOM 248 H1 TIP3W 83 12.354 23.602 1.726 1.00 0.00 H +ATOM 249 H2 TIP3W 83 11.577 22.644 2.797 1.00 0.00 H +ATOM 250 OH2 TIP3W 84 18.814 7.392 23.385 1.00 0.00 O +ATOM 251 H1 TIP3W 84 19.537 8.082 23.413 1.00 0.00 H +ATOM 252 H2 TIP3W 84 19.180 6.512 23.688 1.00 0.00 H +ATOM 253 OH2 TIP3W 85 7.556 23.639 6.028 1.00 0.00 O +ATOM 254 H1 TIP3W 85 7.827 24.532 5.667 1.00 0.00 H +ATOM 255 H2 TIP3W 85 7.198 23.748 6.956 1.00 0.00 H +ATOM 256 OH2 TIP3W 86 18.924 17.706 24.807 1.00 0.00 O +ATOM 257 H1 TIP3W 86 19.745 18.249 24.985 1.00 0.00 H +ATOM 258 H2 TIP3W 86 18.900 17.445 23.842 1.00 0.00 H +ATOM 259 OH2 TIP3W 87 3.262 9.474 3.708 1.00 0.00 O +ATOM 260 H1 TIP3W 87 3.838 10.255 3.950 1.00 0.00 H +ATOM 261 H2 TIP3W 87 3.582 8.661 4.195 1.00 0.00 H +ATOM 262 OH2 TIP3W 88 4.338 13.848 24.696 1.00 0.00 O +ATOM 263 H1 TIP3W 88 4.544 14.818 24.834 1.00 0.00 H +ATOM 264 H2 TIP3W 88 4.788 13.528 23.862 1.00 0.00 H +ATOM 265 OH2 TIP3W 89 7.347 25.464 13.611 1.00 0.00 O +ATOM 266 H1 TIP3W 89 6.365 25.293 13.516 1.00 0.00 H +ATOM 267 H2 TIP3W 89 7.500 26.437 13.783 1.00 0.00 H +ATOM 268 OH2 TIP3W 90 4.546 14.368 20.202 1.00 0.00 O +ATOM 269 H1 TIP3W 90 4.225 13.424 20.283 1.00 0.00 H +ATOM 270 H2 TIP3W 90 5.358 14.395 19.618 1.00 0.00 H +ATOM 271 OH2 TIP3W 91 8.313 27.026 1.124 1.00 0.00 O +ATOM 272 H1 TIP3W 91 8.779 27.898 1.280 1.00 0.00 H +ATOM 273 H2 TIP3W 91 8.629 26.629 0.262 1.00 0.00 H +ATOM 274 OH2 TIP3W 92 20.464 4.321 17.163 1.00 0.00 O +ATOM 275 H1 TIP3W 92 20.963 3.455 17.199 1.00 0.00 H +ATOM 276 H2 TIP3W 92 21.106 5.069 16.994 1.00 0.00 H +ATOM 277 OH2 TIP3W 93 13.712 0.878 5.442 1.00 0.00 O +ATOM 278 H1 TIP3W 93 14.228 1.149 4.629 1.00 0.00 H +ATOM 279 H2 TIP3W 93 13.037 1.582 5.658 1.00 0.00 H +ATOM 280 OH2 TIP3W 94 27.425 21.425 6.315 1.00 0.00 O +ATOM 281 H1 TIP3W 94 27.977 20.885 5.679 1.00 0.00 H +ATOM 282 H2 TIP3W 94 27.977 21.666 7.113 1.00 0.00 H +ATOM 283 OH2 TIP3W 95 5.500 2.299 7.859 1.00 0.00 O +ATOM 284 H1 TIP3W 95 5.162 1.360 7.919 1.00 0.00 H +ATOM 285 H2 TIP3W 95 4.895 2.905 8.375 1.00 0.00 H +ATOM 286 OH2 TIP3W 96 12.167 13.210 15.585 1.00 0.00 O +ATOM 287 H1 TIP3W 96 12.251 13.971 16.228 1.00 0.00 H +ATOM 288 H2 TIP3W 96 11.711 12.442 16.034 1.00 0.00 H +ATOM 289 OH2 TIP3W 97 8.840 4.222 22.068 1.00 0.00 O +ATOM 290 H1 TIP3W 97 9.153 4.330 21.124 1.00 0.00 H +ATOM 291 H2 TIP3W 97 9.553 4.538 22.694 1.00 0.00 H +ATOM 292 OH2 TIP3W 98 3.829 15.493 17.389 1.00 0.00 O +ATOM 293 H1 TIP3W 98 4.768 15.778 17.586 1.00 0.00 H +ATOM 294 H2 TIP3W 98 3.324 16.259 16.993 1.00 0.00 H +ATOM 295 OH2 TIP3W 99 8.611 17.590 22.229 1.00 0.00 O +ATOM 296 H1 TIP3W 99 8.918 18.540 22.298 1.00 0.00 H +ATOM 297 H2 TIP3W 99 8.305 17.406 21.295 1.00 0.00 H +ATOM 298 OH2 TIP3W 100 16.097 27.360 24.441 1.00 0.00 O +ATOM 299 H1 TIP3W 100 15.987 26.998 25.367 1.00 0.00 H +ATOM 300 H2 TIP3W 100 16.114 26.604 23.786 1.00 0.00 H +ATOM 301 OH2 TIP3W 101 24.465 24.197 7.973 1.00 0.00 O +ATOM 302 H1 TIP3W 101 24.986 23.452 7.553 1.00 0.00 H +ATOM 303 H2 TIP3W 101 24.838 25.075 7.672 1.00 0.00 H +ATOM 304 OH2 TIP3W 102 0.523 15.906 18.071 1.00 0.00 O +ATOM 305 H1 TIP3W 102 0.061 15.601 18.905 1.00 0.00 H +ATOM 306 H2 TIP3W 102 1.161 16.643 18.294 1.00 0.00 H +ATOM 307 OH2 TIP3W 103 13.699 11.915 21.580 1.00 0.00 O +ATOM 308 H1 TIP3W 103 13.659 12.884 21.826 1.00 0.00 H +ATOM 309 H2 TIP3W 103 14.633 11.578 21.699 1.00 0.00 H +ATOM 310 OH2 TIP3W 104 4.034 21.532 24.189 1.00 0.00 O +ATOM 311 H1 TIP3W 104 3.067 21.452 24.431 1.00 0.00 H +ATOM 312 H2 TIP3W 104 4.390 22.405 24.523 1.00 0.00 H +ATOM 313 OH2 TIP3W 105 8.916 7.762 27.242 1.00 0.00 O +ATOM 314 H1 TIP3W 105 8.150 7.356 27.741 1.00 0.00 H +ATOM 315 H2 TIP3W 105 8.597 8.563 26.734 1.00 0.00 H +ATOM 316 OH2 TIP3W 106 21.374 23.572 6.214 1.00 0.00 O +ATOM 317 H1 TIP3W 106 20.385 23.447 6.129 1.00 0.00 H +ATOM 318 H2 TIP3W 106 21.757 23.818 5.324 1.00 0.00 H +ATOM 319 OH2 TIP3W 107 15.458 5.503 11.319 1.00 0.00 O +ATOM 320 H1 TIP3W 107 16.417 5.231 11.229 1.00 0.00 H +ATOM 321 H2 TIP3W 107 15.339 6.429 10.961 1.00 0.00 H +ATOM 322 OH2 TIP3W 108 15.391 23.757 27.085 1.00 0.00 O +ATOM 323 H1 TIP3W 108 14.436 23.646 26.807 1.00 0.00 H +ATOM 324 H2 TIP3W 108 15.571 24.720 27.286 1.00 0.00 H +ATOM 325 OH2 TIP3W 109 24.928 12.218 25.212 1.00 0.00 O +ATOM 326 H1 TIP3W 109 25.245 11.310 25.486 1.00 0.00 H +ATOM 327 H2 TIP3W 109 25.683 12.870 25.282 1.00 0.00 H +ATOM 328 OH2 TIP3W 110 12.857 4.513 4.722 1.00 0.00 O +ATOM 329 H1 TIP3W 110 11.868 4.531 4.568 1.00 0.00 H +ATOM 330 H2 TIP3W 110 13.041 4.331 5.688 1.00 0.00 H +ATOM 331 OH2 TIP3W 111 2.061 13.588 3.225 1.00 0.00 O +ATOM 332 H1 TIP3W 111 2.242 14.568 3.139 1.00 0.00 H +ATOM 333 H2 TIP3W 111 2.831 13.147 3.686 1.00 0.00 H +ATOM 334 OH2 TIP3W 112 23.474 26.917 4.935 1.00 0.00 O +ATOM 335 H1 TIP3W 112 24.141 26.337 4.466 1.00 0.00 H +ATOM 336 H2 TIP3W 112 23.528 26.756 5.921 1.00 0.00 H +ATOM 337 OH2 TIP3W 113 14.988 21.906 5.637 1.00 0.00 O +ATOM 338 H1 TIP3W 113 14.028 21.631 5.699 1.00 0.00 H +ATOM 339 H2 TIP3W 113 15.466 21.306 4.997 1.00 0.00 H +ATOM 340 OH2 TIP3W 114 2.991 2.462 3.806 1.00 0.00 O +ATOM 341 H1 TIP3W 114 3.986 2.543 3.874 1.00 0.00 H +ATOM 342 H2 TIP3W 114 2.725 1.506 3.934 1.00 0.00 H +ATOM 343 OH2 TIP3W 115 5.044 1.409 21.739 1.00 0.00 O +ATOM 344 H1 TIP3W 115 5.368 0.769 22.436 1.00 0.00 H +ATOM 345 H2 TIP3W 115 4.072 1.596 21.883 1.00 0.00 H +ATOM 346 OH2 TIP3W 116 13.489 23.487 10.271 1.00 0.00 O +ATOM 347 H1 TIP3W 116 13.933 24.355 10.050 1.00 0.00 H +ATOM 348 H2 TIP3W 116 14.161 22.859 10.664 1.00 0.00 H +ATOM 349 OH2 TIP3W 117 0.599 20.736 8.452 1.00 0.00 O +ATOM 350 H1 TIP3W 117 0.902 19.784 8.509 1.00 0.00 H +ATOM 351 H2 TIP3W 117 0.286 20.932 7.523 1.00 0.00 H +ATOM 352 OH2 TIP3W 118 16.641 17.682 14.844 1.00 0.00 O +ATOM 353 H1 TIP3W 118 16.008 17.131 14.299 1.00 0.00 H +ATOM 354 H2 TIP3W 118 17.550 17.655 14.428 1.00 0.00 H +ATOM 355 OH2 TIP3W 119 7.471 1.032 8.231 1.00 0.00 O +ATOM 356 H1 TIP3W 119 7.936 1.897 8.041 1.00 0.00 H +ATOM 357 H2 TIP3W 119 8.049 0.465 8.818 1.00 0.00 H +ATOM 358 OH2 TIP3W 120 15.640 12.978 3.519 1.00 0.00 O +ATOM 359 H1 TIP3W 120 16.311 12.428 3.021 1.00 0.00 H +ATOM 360 H2 TIP3W 120 15.172 13.590 2.881 1.00 0.00 H +ATOM 361 OH2 TIP3W 121 23.823 12.953 22.751 1.00 0.00 O +ATOM 362 H1 TIP3W 121 23.895 12.002 22.448 1.00 0.00 H +ATOM 363 H2 TIP3W 121 24.726 13.381 22.726 1.00 0.00 H +ATOM 364 OH2 TIP3W 122 15.938 23.973 22.440 1.00 0.00 O +ATOM 365 H1 TIP3W 122 16.435 24.835 22.329 1.00 0.00 H +ATOM 366 H2 TIP3W 122 14.980 24.105 22.187 1.00 0.00 H +ATOM 367 OH2 TIP3W 123 26.850 13.400 11.918 1.00 0.00 O +ATOM 368 H1 TIP3W 123 26.059 14.009 11.983 1.00 0.00 H +ATOM 369 H2 TIP3W 123 26.537 12.465 11.747 1.00 0.00 H +ATOM 370 OH2 TIP3W 124 11.010 27.986 25.586 1.00 0.00 O +ATOM 371 H1 TIP3W 124 11.586 27.951 24.769 1.00 0.00 H +ATOM 372 H2 TIP3W 124 11.269 27.247 26.208 1.00 0.00 H +ATOM 373 OH2 TIP3W 125 21.475 9.638 2.625 1.00 0.00 O +ATOM 374 H1 TIP3W 125 20.500 9.859 2.668 1.00 0.00 H +ATOM 375 H2 TIP3W 125 21.593 8.734 2.214 1.00 0.00 H +ATOM 376 OH2 TIP3W 126 4.695 16.065 0.574 1.00 0.00 O +ATOM 377 H1 TIP3W 126 4.473 16.892 0.056 1.00 0.00 H +ATOM 378 H2 TIP3W 126 3.849 15.604 0.844 1.00 0.00 H +ATOM 379 OH2 TIP3W 127 20.843 1.501 6.654 1.00 0.00 O +ATOM 380 H1 TIP3W 127 21.238 2.347 6.295 1.00 0.00 H +ATOM 381 H2 TIP3W 127 21.567 0.934 7.046 1.00 0.00 H +ATOM 382 OH2 TIP3W 128 13.122 19.503 2.405 1.00 0.00 O +ATOM 383 H1 TIP3W 128 12.821 20.440 2.581 1.00 0.00 H +ATOM 384 H2 TIP3W 128 13.895 19.514 1.770 1.00 0.00 H +ATOM 385 OH2 TIP3W 129 25.212 20.554 16.797 1.00 0.00 O +ATOM 386 H1 TIP3W 129 24.651 20.396 15.984 1.00 0.00 H +ATOM 387 H2 TIP3W 129 25.190 19.742 17.381 1.00 0.00 H +ATOM 388 OH2 TIP3W 130 15.674 9.406 8.770 1.00 0.00 O +ATOM 389 H1 TIP3W 130 15.338 10.348 8.772 1.00 0.00 H +ATOM 390 H2 TIP3W 130 16.565 9.368 9.222 1.00 0.00 H +ATOM 391 OH2 TIP3W 131 10.279 22.084 0.701 1.00 0.00 O +ATOM 392 H1 TIP3W 131 10.669 22.886 0.247 1.00 0.00 H +ATOM 393 H2 TIP3W 131 9.472 21.776 0.197 1.00 0.00 H +ATOM 394 OH2 TIP3W 132 20.166 3.385 8.065 1.00 0.00 O +ATOM 395 H1 TIP3W 132 20.481 4.310 7.850 1.00 0.00 H +ATOM 396 H2 TIP3W 132 19.166 3.360 8.044 1.00 0.00 H +ATOM 397 OH2 TIP3W 133 10.420 12.948 24.113 1.00 0.00 O +ATOM 398 H1 TIP3W 133 10.322 13.943 24.105 1.00 0.00 H +ATOM 399 H2 TIP3W 133 9.620 12.531 23.680 1.00 0.00 H +ATOM 400 OH2 TIP3W 134 17.649 1.337 6.784 1.00 0.00 O +ATOM 401 H1 TIP3W 134 16.808 1.666 6.353 1.00 0.00 H +ATOM 402 H2 TIP3W 134 18.070 0.639 6.204 1.00 0.00 H +ATOM 403 OH2 TIP3W 135 13.570 21.151 21.343 1.00 0.00 O +ATOM 404 H1 TIP3W 135 13.742 21.927 21.951 1.00 0.00 H +ATOM 405 H2 TIP3W 135 13.852 21.387 20.413 1.00 0.00 H +ATOM 406 OH2 TIP3W 136 6.025 16.262 14.080 1.00 0.00 O +ATOM 407 H1 TIP3W 136 5.184 16.724 13.797 1.00 0.00 H +ATOM 408 H2 TIP3W 136 5.822 15.312 14.315 1.00 0.00 H +ATOM 409 OH2 TIP3W 137 2.761 13.758 18.422 1.00 0.00 O +ATOM 410 H1 TIP3W 137 2.104 13.532 17.702 1.00 0.00 H +ATOM 411 H2 TIP3W 137 2.391 14.488 18.995 1.00 0.00 H +ATOM 412 OH2 TIP3W 138 8.519 2.717 27.997 1.00 0.00 O +ATOM 413 H1 TIP3W 138 8.665 1.873 27.480 1.00 0.00 H +ATOM 414 H2 TIP3W 138 9.230 3.380 27.762 1.00 0.00 H +ATOM 415 OH2 TIP3W 139 12.904 8.652 11.962 1.00 0.00 O +ATOM 416 H1 TIP3W 139 12.008 8.525 12.388 1.00 0.00 H +ATOM 417 H2 TIP3W 139 13.213 7.786 11.569 1.00 0.00 H +ATOM 418 OH2 TIP3W 140 0.691 24.752 6.003 1.00 0.00 O +ATOM 419 H1 TIP3W 140 0.930 25.703 6.204 1.00 0.00 H +ATOM 420 H2 TIP3W 140 0.004 24.727 5.277 1.00 0.00 H +ATOM 421 OH2 TIP3W 141 0.839 10.245 2.861 1.00 0.00 O +ATOM 422 H1 TIP3W 141 0.940 9.436 2.282 1.00 0.00 H +ATOM 423 H2 TIP3W 141 0.819 11.065 2.288 1.00 0.00 H +ATOM 424 OH2 TIP3W 142 4.232 3.593 17.207 1.00 0.00 O +ATOM 425 H1 TIP3W 142 4.356 3.773 18.183 1.00 0.00 H +ATOM 426 H2 TIP3W 142 4.419 2.629 17.020 1.00 0.00 H +ATOM 427 OH2 TIP3W 143 24.087 3.937 18.038 1.00 0.00 O +ATOM 428 H1 TIP3W 143 23.896 2.955 18.033 1.00 0.00 H +ATOM 429 H2 TIP3W 143 23.269 4.434 18.328 1.00 0.00 H +ATOM 430 OH2 TIP3W 144 20.790 17.018 26.501 1.00 0.00 O +ATOM 431 H1 TIP3W 144 20.250 16.722 27.289 1.00 0.00 H +ATOM 432 H2 TIP3W 144 21.256 17.876 26.719 1.00 0.00 H +ATOM 433 OH2 TIP3W 145 16.761 13.799 21.209 1.00 0.00 O +ATOM 434 H1 TIP3W 145 17.584 13.329 20.890 1.00 0.00 H +ATOM 435 H2 TIP3W 145 16.494 13.434 22.101 1.00 0.00 H +ATOM 436 OH2 TIP3W 146 0.545 7.943 14.777 1.00 0.00 O +ATOM 437 H1 TIP3W 146 0.373 8.217 15.723 1.00 0.00 H +ATOM 438 H2 TIP3W 146 0.984 8.695 14.285 1.00 0.00 H +ATOM 439 OH2 TIP3W 147 23.428 10.849 7.109 1.00 0.00 O +ATOM 440 H1 TIP3W 147 24.428 10.826 7.123 1.00 0.00 H +ATOM 441 H2 TIP3W 147 23.119 11.766 6.855 1.00 0.00 H +ATOM 442 OH2 TIP3W 148 17.308 26.656 7.420 1.00 0.00 O +ATOM 443 H1 TIP3W 148 17.661 26.786 6.493 1.00 0.00 H +ATOM 444 H2 TIP3W 148 17.216 27.544 7.870 1.00 0.00 H +ATOM 445 OH2 TIP3W 149 27.417 10.393 4.213 1.00 0.00 O +ATOM 446 H1 TIP3W 149 27.908 11.211 3.911 1.00 0.00 H +ATOM 447 H2 TIP3W 149 28.038 9.804 4.730 1.00 0.00 H +ATOM 448 OH2 TIP3W 150 22.990 15.145 26.869 1.00 0.00 O +ATOM 449 H1 TIP3W 150 23.907 14.942 26.525 1.00 0.00 H +ATOM 450 H2 TIP3W 150 23.060 15.670 27.717 1.00 0.00 H +ATOM 451 OH2 TIP3W 151 19.722 9.921 14.966 1.00 0.00 O +ATOM 452 H1 TIP3W 151 19.044 10.658 14.954 1.00 0.00 H +ATOM 453 H2 TIP3W 151 20.584 10.267 15.336 1.00 0.00 H +ATOM 454 OH2 TIP3W 152 15.257 19.501 17.195 1.00 0.00 O +ATOM 455 H1 TIP3W 152 15.664 18.691 16.771 1.00 0.00 H +ATOM 456 H2 TIP3W 152 14.963 19.279 18.124 1.00 0.00 H +ATOM 457 OH2 TIP3W 153 13.842 22.084 7.893 1.00 0.00 O +ATOM 458 H1 TIP3W 153 14.592 22.592 8.317 1.00 0.00 H +ATOM 459 H2 TIP3W 153 13.120 21.931 8.568 1.00 0.00 H +ATOM 460 OH2 TIP3W 154 9.787 8.249 10.476 1.00 0.00 O +ATOM 461 H1 TIP3W 154 10.603 8.742 10.174 1.00 0.00 H +ATOM 462 H2 TIP3W 154 9.645 7.449 9.892 1.00 0.00 H +ATOM 463 OH2 TIP3W 155 1.957 23.481 8.006 1.00 0.00 O +ATOM 464 H1 TIP3W 155 1.536 24.197 8.564 1.00 0.00 H +ATOM 465 H2 TIP3W 155 2.843 23.231 8.398 1.00 0.00 H +ATOM 466 OH2 TIP3W 156 11.731 7.247 6.280 1.00 0.00 O +ATOM 467 H1 TIP3W 156 12.507 6.631 6.137 1.00 0.00 H +ATOM 468 H2 TIP3W 156 11.989 8.176 6.012 1.00 0.00 H +ATOM 469 OH2 TIP3W 157 13.045 16.543 26.263 1.00 0.00 O +ATOM 470 H1 TIP3W 157 13.505 17.412 26.074 1.00 0.00 H +ATOM 471 H2 TIP3W 157 12.903 16.048 25.406 1.00 0.00 H +ATOM 472 OH2 TIP3W 158 18.898 14.216 23.609 1.00 0.00 O +ATOM 473 H1 TIP3W 158 18.998 13.223 23.687 1.00 0.00 H +ATOM 474 H2 TIP3W 158 19.511 14.558 22.897 1.00 0.00 H +ATOM 475 OH2 TIP3W 159 21.812 14.357 24.352 1.00 0.00 O +ATOM 476 H1 TIP3W 159 21.213 15.158 24.315 1.00 0.00 H +ATOM 477 H2 TIP3W 159 21.854 13.929 23.449 1.00 0.00 H +ATOM 478 OH2 TIP3W 160 13.824 19.888 25.642 1.00 0.00 O +ATOM 479 H1 TIP3W 160 14.108 20.275 24.764 1.00 0.00 H +ATOM 480 H2 TIP3W 160 12.843 20.039 25.771 1.00 0.00 H +ATOM 481 OH2 TIP3W 161 5.642 12.540 18.350 1.00 0.00 O +ATOM 482 H1 TIP3W 161 5.425 11.567 18.429 1.00 0.00 H +ATOM 483 H2 TIP3W 161 6.596 12.647 18.070 1.00 0.00 H +ATOM 484 OH2 TIP3W 162 26.687 18.329 27.459 1.00 0.00 O +ATOM 485 H1 TIP3W 162 26.326 19.101 27.983 1.00 0.00 H +ATOM 486 H2 TIP3W 162 26.557 17.484 27.979 1.00 0.00 H +ATOM 487 OH2 TIP3W 163 21.603 19.575 9.988 1.00 0.00 O +ATOM 488 H1 TIP3W 163 21.110 19.935 9.195 1.00 0.00 H +ATOM 489 H2 TIP3W 163 21.950 20.335 10.538 1.00 0.00 H +ATOM 490 OH2 TIP3W 164 2.976 17.244 2.780 1.00 0.00 O +ATOM 491 H1 TIP3W 164 3.488 18.078 2.571 1.00 0.00 H +ATOM 492 H2 TIP3W 164 3.606 16.539 3.106 1.00 0.00 H +ATOM 493 OH2 TIP3W 165 24.598 12.445 16.717 1.00 0.00 O +ATOM 494 H1 TIP3W 165 24.483 12.234 15.746 1.00 0.00 H +ATOM 495 H2 TIP3W 165 23.795 12.940 17.049 1.00 0.00 H +ATOM 496 OH2 TIP3W 166 20.125 13.130 6.525 1.00 0.00 O +ATOM 497 H1 TIP3W 166 20.331 12.238 6.123 1.00 0.00 H +ATOM 498 H2 TIP3W 166 20.855 13.775 6.298 1.00 0.00 H +ATOM 499 OH2 TIP3W 167 17.401 8.954 4.962 1.00 0.00 O +ATOM 500 H1 TIP3W 167 16.671 8.914 5.645 1.00 0.00 H +ATOM 501 H2 TIP3W 167 17.162 8.373 4.184 1.00 0.00 H +ATOM 502 OH2 TIP3W 168 16.270 18.205 27.582 1.00 0.00 O +ATOM 503 H1 TIP3W 168 15.829 17.359 27.884 1.00 0.00 H +ATOM 504 H2 TIP3W 168 15.981 18.417 26.649 1.00 0.00 H +ATOM 505 OH2 TIP3W 169 7.053 24.436 22.637 1.00 0.00 O +ATOM 506 H1 TIP3W 169 7.845 24.292 23.231 1.00 0.00 H +ATOM 507 H2 TIP3W 169 7.119 23.833 21.841 1.00 0.00 H +ATOM 508 OH2 TIP3W 170 19.033 14.309 15.385 1.00 0.00 O +ATOM 509 H1 TIP3W 170 18.286 14.974 15.345 1.00 0.00 H +ATOM 510 H2 TIP3W 170 18.710 13.425 15.048 1.00 0.00 H +ATOM 511 OH2 TIP3W 171 8.778 5.678 3.721 1.00 0.00 O +ATOM 512 H1 TIP3W 171 7.991 5.133 4.011 1.00 0.00 H +ATOM 513 H2 TIP3W 171 8.704 6.600 4.102 1.00 0.00 H +ATOM 514 OH2 TIP3W 172 9.651 19.201 5.070 1.00 0.00 O +ATOM 515 H1 TIP3W 172 9.339 18.310 5.403 1.00 0.00 H +ATOM 516 H2 TIP3W 172 10.488 19.082 4.535 1.00 0.00 H +ATOM 517 OH2 TIP3W 173 16.759 24.340 16.694 1.00 0.00 O +ATOM 518 H1 TIP3W 173 17.430 24.836 16.143 1.00 0.00 H +ATOM 519 H2 TIP3W 173 16.201 24.993 17.207 1.00 0.00 H +ATOM 520 OH2 TIP3W 174 24.175 1.349 11.598 1.00 0.00 O +ATOM 521 H1 TIP3W 174 24.640 2.044 12.147 1.00 0.00 H +ATOM 522 H2 TIP3W 174 23.360 1.747 11.176 1.00 0.00 H +ATOM 523 OH2 TIP3W 175 2.135 17.838 20.536 1.00 0.00 O +ATOM 524 H1 TIP3W 175 1.431 17.129 20.572 1.00 0.00 H +ATOM 525 H2 TIP3W 175 2.533 17.867 19.619 1.00 0.00 H +ATOM 526 OH2 TIP3W 176 23.364 22.447 27.962 1.00 0.00 O +ATOM 527 H1 TIP3W 176 22.470 22.001 27.911 1.00 0.00 H +ATOM 528 H2 TIP3W 176 24.070 21.818 27.636 1.00 0.00 H +ATOM 529 OH2 TIP3W 177 3.954 6.903 6.171 1.00 0.00 O +ATOM 530 H1 TIP3W 177 4.654 7.422 5.681 1.00 0.00 H +ATOM 531 H2 TIP3W 177 4.309 5.996 6.399 1.00 0.00 H +ATOM 532 OH2 TIP3W 178 19.824 20.497 22.296 1.00 0.00 O +ATOM 533 H1 TIP3W 178 20.626 20.582 21.704 1.00 0.00 H +ATOM 534 H2 TIP3W 178 19.041 20.944 21.863 1.00 0.00 H +ATOM 535 OH2 TIP3W 179 10.729 25.221 9.036 1.00 0.00 O +ATOM 536 H1 TIP3W 179 11.546 25.681 8.687 1.00 0.00 H +ATOM 537 H2 TIP3W 179 10.982 24.325 9.402 1.00 0.00 H +ATOM 538 OH2 TIP3W 180 8.952 5.534 16.217 1.00 0.00 O +ATOM 539 H1 TIP3W 180 9.438 4.853 15.667 1.00 0.00 H +ATOM 540 H2 TIP3W 180 7.970 5.349 16.184 1.00 0.00 H +ATOM 541 OH2 TIP3W 181 1.250 23.072 17.983 1.00 0.00 O +ATOM 542 H1 TIP3W 181 2.174 23.456 17.971 1.00 0.00 H +ATOM 543 H2 TIP3W 181 0.646 23.674 18.506 1.00 0.00 H +ATOM 544 OH2 TIP3W 182 23.393 22.227 13.643 1.00 0.00 O +ATOM 545 H1 TIP3W 182 22.820 21.418 13.512 1.00 0.00 H +ATOM 546 H2 TIP3W 182 23.604 22.633 12.753 1.00 0.00 H +ATOM 547 OH2 TIP3W 183 7.623 20.649 10.274 1.00 0.00 O +ATOM 548 H1 TIP3W 183 7.216 19.782 9.985 1.00 0.00 H +ATOM 549 H2 TIP3W 183 7.207 21.400 9.759 1.00 0.00 H +ATOM 550 OH2 TIP3W 184 23.383 1.569 3.904 1.00 0.00 O +ATOM 551 H1 TIP3W 184 24.185 0.972 3.909 1.00 0.00 H +ATOM 552 H2 TIP3W 184 22.939 1.539 4.800 1.00 0.00 H +ATOM 553 OH2 TIP3W 185 25.768 20.650 22.812 1.00 0.00 O +ATOM 554 H1 TIP3W 185 25.186 21.448 22.648 1.00 0.00 H +ATOM 555 H2 TIP3W 185 26.380 20.837 23.580 1.00 0.00 H +ATOM 556 OH2 TIP3W 186 25.399 18.754 25.073 1.00 0.00 O +ATOM 557 H1 TIP3W 186 25.059 19.497 25.649 1.00 0.00 H +ATOM 558 H2 TIP3W 186 24.938 18.782 24.186 1.00 0.00 H +ATOM 559 OH2 TIP3W 187 2.958 4.839 12.708 1.00 0.00 O +ATOM 560 H1 TIP3W 187 3.080 5.831 12.753 1.00 0.00 H +ATOM 561 H2 TIP3W 187 3.785 4.386 13.041 1.00 0.00 H +ATOM 562 OH2 TIP3W 188 12.494 2.805 16.346 1.00 0.00 O +ATOM 563 H1 TIP3W 188 13.186 3.090 17.010 1.00 0.00 H +ATOM 564 H2 TIP3W 188 12.541 1.814 16.220 1.00 0.00 H +ATOM 565 OH2 TIP3W 189 16.854 24.269 8.270 1.00 0.00 O +ATOM 566 H1 TIP3W 189 16.362 24.210 9.140 1.00 0.00 H +ATOM 567 H2 TIP3W 189 16.234 24.599 7.558 1.00 0.00 H +ATOM 568 OH2 TIP3W 190 1.967 18.443 22.884 1.00 0.00 O +ATOM 569 H1 TIP3W 190 2.155 17.493 23.136 1.00 0.00 H +ATOM 570 H2 TIP3W 190 1.503 18.904 23.641 1.00 0.00 H +ATOM 571 OH2 TIP3W 191 0.027 17.941 4.967 1.00 0.00 O +ATOM 572 H1 TIP3W 191 0.489 18.245 4.133 1.00 0.00 H +ATOM 573 H2 TIP3W 191 0.478 18.343 5.764 1.00 0.00 H +ATOM 574 OH2 TIP3W 192 27.493 23.820 21.849 1.00 0.00 O +ATOM 575 H1 TIP3W 192 26.963 23.594 21.032 1.00 0.00 H +ATOM 576 H2 TIP3W 192 27.119 24.646 22.272 1.00 0.00 H +ATOM 577 OH2 TIP3W 193 4.167 10.539 7.353 1.00 0.00 O +ATOM 578 H1 TIP3W 193 4.556 10.321 8.249 1.00 0.00 H +ATOM 579 H2 TIP3W 193 3.254 10.929 7.473 1.00 0.00 H +ATOM 580 OH2 TIP3W 194 9.581 23.123 10.947 1.00 0.00 O +ATOM 581 H1 TIP3W 194 9.933 22.194 11.066 1.00 0.00 H +ATOM 582 H2 TIP3W 194 8.981 23.152 10.148 1.00 0.00 H +ATOM 583 OH2 TIP3W 195 20.492 0.587 19.858 1.00 0.00 O +ATOM 584 H1 TIP3W 195 21.431 0.252 19.944 1.00 0.00 H +ATOM 585 H2 TIP3W 195 20.505 1.543 19.563 1.00 0.00 H +ATOM 586 OH2 TIP3W 196 26.687 20.872 13.338 1.00 0.00 O +ATOM 587 H1 TIP3W 196 25.819 21.356 13.220 1.00 0.00 H +ATOM 588 H2 TIP3W 196 27.418 21.533 13.507 1.00 0.00 H +ATOM 589 OH2 TIP3W 197 7.401 18.738 14.062 1.00 0.00 O +ATOM 590 H1 TIP3W 197 6.407 18.693 13.955 1.00 0.00 H +ATOM 591 H2 TIP3W 197 7.622 19.100 14.968 1.00 0.00 H +ATOM 592 OH2 TIP3W 198 7.119 0.948 16.777 1.00 0.00 O +ATOM 593 H1 TIP3W 198 7.319 0.010 16.496 1.00 0.00 H +ATOM 594 H2 TIP3W 198 6.146 1.030 16.996 1.00 0.00 H +ATOM 595 OH2 TIP3W 199 11.579 23.123 20.840 1.00 0.00 O +ATOM 596 H1 TIP3W 199 11.555 24.019 20.397 1.00 0.00 H +ATOM 597 H2 TIP3W 199 11.414 23.231 21.821 1.00 0.00 H +ATOM 598 OH2 TIP3W 200 20.765 20.687 26.317 1.00 0.00 O +ATOM 599 H1 TIP3W 200 20.239 20.638 27.167 1.00 0.00 H +ATOM 600 H2 TIP3W 200 20.177 20.443 25.546 1.00 0.00 H +ATOM 601 OH2 TIP3W 201 3.077 8.660 17.371 1.00 0.00 O +ATOM 602 H1 TIP3W 201 2.104 8.611 17.601 1.00 0.00 H +ATOM 603 H2 TIP3W 201 3.483 9.461 17.811 1.00 0.00 H +ATOM 604 OH2 TIP3W 202 21.932 18.198 14.143 1.00 0.00 O +ATOM 605 H1 TIP3W 202 21.827 18.401 13.169 1.00 0.00 H +ATOM 606 H2 TIP3W 202 21.184 17.606 14.443 1.00 0.00 H +ATOM 607 OH2 TIP3W 203 5.322 18.058 20.773 1.00 0.00 O +ATOM 608 H1 TIP3W 203 6.188 18.495 21.017 1.00 0.00 H +ATOM 609 H2 TIP3W 203 5.404 17.068 20.886 1.00 0.00 H +ATOM 610 OH2 TIP3W 204 15.244 9.220 14.665 1.00 0.00 O +ATOM 611 H1 TIP3W 204 15.343 8.329 15.108 1.00 0.00 H +ATOM 612 H2 TIP3W 204 15.592 9.935 15.271 1.00 0.00 H +ATOM 613 OH2 TIP3W 205 15.612 16.159 22.033 1.00 0.00 O +ATOM 614 H1 TIP3W 205 16.186 16.353 22.829 1.00 0.00 H +ATOM 615 H2 TIP3W 205 15.047 16.959 21.827 1.00 0.00 H +ATOM 616 OH2 TIP3W 206 10.576 16.787 26.385 1.00 0.00 O +ATOM 617 H1 TIP3W 206 10.933 17.542 25.833 1.00 0.00 H +ATOM 618 H2 TIP3W 206 10.222 17.144 27.249 1.00 0.00 H +ATOM 619 OH2 TIP3W 207 25.134 9.900 9.405 1.00 0.00 O +ATOM 620 H1 TIP3W 207 24.420 9.202 9.336 1.00 0.00 H +ATOM 621 H2 TIP3W 207 25.000 10.432 10.241 1.00 0.00 H +ATOM 622 OH2 TIP3W 208 18.688 6.099 7.936 1.00 0.00 O +ATOM 623 H1 TIP3W 208 19.227 6.911 7.709 1.00 0.00 H +ATOM 624 H2 TIP3W 208 18.078 6.308 8.701 1.00 0.00 H +ATOM 625 OH2 TIP3W 209 21.011 23.734 19.455 1.00 0.00 O +ATOM 626 H1 TIP3W 209 20.670 24.334 20.179 1.00 0.00 H +ATOM 627 H2 TIP3W 209 20.526 22.859 19.492 1.00 0.00 H +ATOM 628 OH2 TIP3W 210 9.354 19.814 24.245 1.00 0.00 O +ATOM 629 H1 TIP3W 210 9.394 18.840 24.470 1.00 0.00 H +ATOM 630 H2 TIP3W 210 9.608 20.352 25.049 1.00 0.00 H +ATOM 631 OH2 TIP3W 211 8.833 8.843 13.409 1.00 0.00 O +ATOM 632 H1 TIP3W 211 9.430 8.042 13.355 1.00 0.00 H +ATOM 633 H2 TIP3W 211 9.350 9.661 13.158 1.00 0.00 H +ATOM 634 OH2 TIP3W 212 2.365 22.212 12.960 1.00 0.00 O +ATOM 635 H1 TIP3W 212 2.813 22.752 12.247 1.00 0.00 H +ATOM 636 H2 TIP3W 212 1.417 22.033 12.696 1.00 0.00 H +ATOM 637 OH2 TIP3W 213 4.009 21.413 1.549 1.00 0.00 O +ATOM 638 H1 TIP3W 213 4.511 20.551 1.627 1.00 0.00 H +ATOM 639 H2 TIP3W 213 3.966 21.687 0.588 1.00 0.00 H +ATOM 640 OH2 TIP3W 214 10.711 13.058 13.111 1.00 0.00 O +ATOM 641 H1 TIP3W 214 10.206 13.599 12.438 1.00 0.00 H +ATOM 642 H2 TIP3W 214 10.067 12.532 13.668 1.00 0.00 H +ATOM 643 OH2 TIP3W 215 21.399 4.883 12.620 1.00 0.00 O +ATOM 644 H1 TIP3W 215 21.937 4.144 13.026 1.00 0.00 H +ATOM 645 H2 TIP3W 215 20.779 4.505 11.932 1.00 0.00 H +ATOM 646 OH2 TIP3W 216 6.511 22.625 1.307 1.00 0.00 O +ATOM 647 H1 TIP3W 216 6.464 21.638 1.466 1.00 0.00 H +ATOM 648 H2 TIP3W 216 7.010 23.060 2.056 1.00 0.00 H +ATOM 649 OH2 TIP3W 217 18.308 17.946 9.431 1.00 0.00 O +ATOM 650 H1 TIP3W 217 19.248 18.188 9.672 1.00 0.00 H +ATOM 651 H2 TIP3W 217 17.877 17.475 10.201 1.00 0.00 H +ATOM 652 OH2 TIP3W 218 7.489 1.253 24.935 1.00 0.00 O +ATOM 653 H1 TIP3W 218 8.412 1.584 24.735 1.00 0.00 H +ATOM 654 H2 TIP3W 218 7.540 0.324 25.301 1.00 0.00 H +ATOM 655 OH2 TIP3W 219 19.514 7.735 17.288 1.00 0.00 O +ATOM 656 H1 TIP3W 219 19.990 7.112 16.667 1.00 0.00 H +ATOM 657 H2 TIP3W 219 19.898 8.654 17.197 1.00 0.00 H +ATOM 658 OH2 TIP3W 220 4.382 22.343 6.794 1.00 0.00 O +ATOM 659 H1 TIP3W 220 5.244 21.875 6.597 1.00 0.00 H +ATOM 660 H2 TIP3W 220 4.414 23.271 6.422 1.00 0.00 H +ATOM 661 OH2 TIP3W 221 5.175 15.734 11.576 1.00 0.00 O +ATOM 662 H1 TIP3W 221 4.219 16.028 11.550 1.00 0.00 H +ATOM 663 H2 TIP3W 221 5.770 16.538 11.595 1.00 0.00 H +ATOM 664 OH2 TIP3W 222 23.351 7.417 12.829 1.00 0.00 O +ATOM 665 H1 TIP3W 222 23.215 8.020 12.042 1.00 0.00 H +ATOM 666 H2 TIP3W 222 23.217 6.466 12.547 1.00 0.00 H +ATOM 667 OH2 TIP3W 223 20.608 1.452 13.934 1.00 0.00 O +ATOM 668 H1 TIP3W 223 20.662 0.528 14.313 1.00 0.00 H +ATOM 669 H2 TIP3W 223 19.653 1.748 13.910 1.00 0.00 H +ATOM 670 OH2 TIP3W 224 22.294 19.833 23.613 1.00 0.00 O +ATOM 671 H1 TIP3W 224 21.944 18.910 23.455 1.00 0.00 H +ATOM 672 H2 TIP3W 224 21.528 20.468 23.712 1.00 0.00 H +ATOM 673 OH2 TIP3W 225 13.988 26.292 4.671 1.00 0.00 O +ATOM 674 H1 TIP3W 225 13.347 27.000 4.970 1.00 0.00 H +ATOM 675 H2 TIP3W 225 14.012 26.265 3.671 1.00 0.00 H +ATOM 676 OH2 TIP3W 226 27.255 8.786 21.897 1.00 0.00 O +ATOM 677 H1 TIP3W 226 27.370 7.803 22.041 1.00 0.00 H +ATOM 678 H2 TIP3W 226 26.314 9.047 22.111 1.00 0.00 H +ATOM 679 OH2 TIP3W 227 8.684 23.738 19.216 1.00 0.00 O +ATOM 680 H1 TIP3W 227 9.442 24.376 19.354 1.00 0.00 H +ATOM 681 H2 TIP3W 227 7.881 24.239 18.891 1.00 0.00 H +ATOM 682 OH2 TIP3W 228 9.943 22.320 13.474 1.00 0.00 O +ATOM 683 H1 TIP3W 228 8.946 22.299 13.405 1.00 0.00 H +ATOM 684 H2 TIP3W 228 10.209 22.706 14.357 1.00 0.00 H +ATOM 685 OH2 TIP3W 229 7.842 25.227 10.728 1.00 0.00 O +ATOM 686 H1 TIP3W 229 8.269 25.046 11.614 1.00 0.00 H +ATOM 687 H2 TIP3W 229 8.333 25.966 10.267 1.00 0.00 H +ATOM 688 OH2 TIP3W 230 10.200 25.791 6.260 1.00 0.00 O +ATOM 689 H1 TIP3W 230 9.550 26.062 6.971 1.00 0.00 H +ATOM 690 H2 TIP3W 230 9.988 24.864 5.950 1.00 0.00 H +ATOM 691 OH2 TIP3W 231 7.747 10.452 18.985 1.00 0.00 O +ATOM 692 H1 TIP3W 231 7.219 9.864 19.598 1.00 0.00 H +ATOM 693 H2 TIP3W 231 8.167 11.192 19.510 1.00 0.00 H +ATOM 694 OH2 TIP3W 232 24.466 22.352 19.406 1.00 0.00 O +ATOM 695 H1 TIP3W 232 24.508 22.012 20.346 1.00 0.00 H +ATOM 696 H2 TIP3W 232 23.533 22.252 19.057 1.00 0.00 H +ATOM 697 OH2 TIP3W 233 20.500 27.466 19.317 1.00 0.00 O +ATOM 698 H1 TIP3W 233 19.961 26.725 18.916 1.00 0.00 H +ATOM 699 H2 TIP3W 233 20.411 27.442 20.313 1.00 0.00 H +ATOM 700 OH2 TIP3W 234 7.150 12.109 15.780 1.00 0.00 O +ATOM 701 H1 TIP3W 234 7.413 13.056 15.590 1.00 0.00 H +ATOM 702 H2 TIP3W 234 7.370 11.537 14.989 1.00 0.00 H +ATOM 703 OH2 TIP3W 235 7.622 7.778 15.825 1.00 0.00 O +ATOM 704 H1 TIP3W 235 8.044 8.682 15.746 1.00 0.00 H +ATOM 705 H2 TIP3W 235 6.680 7.820 15.492 1.00 0.00 H +ATOM 706 OH2 TIP3W 236 19.063 11.833 1.494 1.00 0.00 O +ATOM 707 H1 TIP3W 236 18.928 12.784 1.775 1.00 0.00 H +ATOM 708 H2 TIP3W 236 18.261 11.519 0.985 1.00 0.00 H +ATOM 709 OH2 TIP3W 237 14.163 18.529 5.246 1.00 0.00 O +ATOM 710 H1 TIP3W 237 14.966 18.851 4.743 1.00 0.00 H +ATOM 711 H2 TIP3W 237 13.520 19.285 5.364 1.00 0.00 H +ATOM 712 OH2 TIP3W 238 0.942 0.529 11.961 1.00 0.00 O +ATOM 713 H1 TIP3W 238 1.509 -0.006 12.587 1.00 0.00 H +ATOM 714 H2 TIP3W 238 0.002 0.557 12.303 1.00 0.00 H +ATOM 715 OH2 TIP3W 239 1.937 2.533 13.363 1.00 0.00 O +ATOM 716 H1 TIP3W 239 2.824 2.340 12.942 1.00 0.00 H +ATOM 717 H2 TIP3W 239 2.062 2.712 14.339 1.00 0.00 H +ATOM 718 OH2 TIP3W 240 26.435 20.979 3.006 1.00 0.00 O +ATOM 719 H1 TIP3W 240 26.795 20.046 2.977 1.00 0.00 H +ATOM 720 H2 TIP3W 240 25.472 20.956 3.276 1.00 0.00 H +ATOM 721 OH2 TIP3W 241 22.084 10.976 10.645 1.00 0.00 O +ATOM 722 H1 TIP3W 241 22.821 11.653 10.640 1.00 0.00 H +ATOM 723 H2 TIP3W 241 22.427 10.112 11.013 1.00 0.00 H +ATOM 724 OH2 TIP3W 242 19.126 26.505 26.826 1.00 0.00 O +ATOM 725 H1 TIP3W 242 19.867 27.151 27.011 1.00 0.00 H +ATOM 726 H2 TIP3W 242 18.868 26.561 25.861 1.00 0.00 H +ATOM 727 OH2 TIP3W 243 11.859 22.713 12.081 1.00 0.00 O +ATOM 728 H1 TIP3W 243 12.024 23.694 12.189 1.00 0.00 H +ATOM 729 H2 TIP3W 243 12.717 22.215 12.210 1.00 0.00 H +ATOM 730 OH2 TIP3W 244 20.966 13.657 16.910 1.00 0.00 O +ATOM 731 H1 TIP3W 244 21.506 12.943 16.464 1.00 0.00 H +ATOM 732 H2 TIP3W 244 20.288 13.234 17.512 1.00 0.00 H +ATOM 733 OH2 TIP3W 245 10.141 15.617 14.606 1.00 0.00 O +ATOM 734 H1 TIP3W 245 9.676 16.022 13.818 1.00 0.00 H +ATOM 735 H2 TIP3W 245 9.478 15.449 15.335 1.00 0.00 H +ATOM 736 OH2 TIP3W 246 18.492 23.799 21.830 1.00 0.00 O +ATOM 737 H1 TIP3W 246 19.124 23.121 21.454 1.00 0.00 H +ATOM 738 H2 TIP3W 246 18.923 24.264 22.603 1.00 0.00 H +ATOM 739 OH2 TIP3W 247 18.620 8.246 20.290 1.00 0.00 O +ATOM 740 H1 TIP3W 247 17.951 7.509 20.390 1.00 0.00 H +ATOM 741 H2 TIP3W 247 19.484 7.869 19.957 1.00 0.00 H +ATOM 742 OH2 TIP3W 248 23.832 17.639 26.691 1.00 0.00 O +ATOM 743 H1 TIP3W 248 24.580 17.106 27.088 1.00 0.00 H +ATOM 744 H2 TIP3W 248 23.414 18.205 27.401 1.00 0.00 H +ATOM 745 OH2 TIP3W 249 17.225 10.772 18.245 1.00 0.00 O +ATOM 746 H1 TIP3W 249 17.921 11.222 17.683 1.00 0.00 H +ATOM 747 H2 TIP3W 249 17.650 10.042 18.780 1.00 0.00 H +ATOM 748 OH2 TIP3W 250 20.360 8.804 26.690 1.00 0.00 O +ATOM 749 H1 TIP3W 250 19.573 8.294 26.341 1.00 0.00 H +ATOM 750 H2 TIP3W 250 20.051 9.469 27.370 1.00 0.00 H +ATOM 751 OH2 TIP3W 251 12.706 20.479 16.992 1.00 0.00 O +ATOM 752 H1 TIP3W 251 11.847 20.051 16.710 1.00 0.00 H +ATOM 753 H2 TIP3W 251 12.530 21.420 17.284 1.00 0.00 H +ATOM 754 OH2 TIP3W 252 21.023 24.235 12.346 1.00 0.00 O +ATOM 755 H1 TIP3W 252 20.066 24.404 12.107 1.00 0.00 H +ATOM 756 H2 TIP3W 252 21.506 23.868 11.550 1.00 0.00 H +ATOM 757 OH2 TIP3W 253 6.254 3.853 13.116 1.00 0.00 O +ATOM 758 H1 TIP3W 253 6.347 3.292 13.940 1.00 0.00 H +ATOM 759 H2 TIP3W 253 7.013 3.660 12.494 1.00 0.00 H +ATOM 760 OH2 TIP3W 254 2.678 2.773 24.143 1.00 0.00 O +ATOM 761 H1 TIP3W 254 3.146 3.449 23.573 1.00 0.00 H +ATOM 762 H2 TIP3W 254 3.050 2.804 25.070 1.00 0.00 H +ATOM 763 OH2 TIP3W 255 27.195 26.452 16.633 1.00 0.00 O +ATOM 764 H1 TIP3W 255 27.968 25.846 16.817 1.00 0.00 H +ATOM 765 H2 TIP3W 255 27.534 27.363 16.395 1.00 0.00 H +ATOM 766 OH2 TIP3W 256 21.974 27.025 7.960 1.00 0.00 O +ATOM 767 H1 TIP3W 256 22.505 27.452 8.692 1.00 0.00 H +ATOM 768 H2 TIP3W 256 21.238 26.476 8.357 1.00 0.00 H +ATOM 769 OH2 TIP3W 257 17.972 10.308 10.925 1.00 0.00 O +ATOM 770 H1 TIP3W 257 18.630 9.568 11.064 1.00 0.00 H +ATOM 771 H2 TIP3W 257 18.277 11.123 11.420 1.00 0.00 H +ATOM 772 OH2 TIP3W 258 21.900 23.284 24.396 1.00 0.00 O +ATOM 773 H1 TIP3W 258 22.175 24.056 24.970 1.00 0.00 H +ATOM 774 H2 TIP3W 258 22.413 22.469 24.665 1.00 0.00 H +ATOM 775 OH2 TIP3W 259 10.780 3.949 17.175 1.00 0.00 O +ATOM 776 H1 TIP3W 259 10.020 4.169 17.788 1.00 0.00 H +ATOM 777 H2 TIP3W 259 11.399 4.732 17.117 1.00 0.00 H +ATOM 778 OH2 TIP3W 260 3.474 5.237 9.970 1.00 0.00 O +ATOM 779 H1 TIP3W 260 3.712 4.276 9.827 1.00 0.00 H +ATOM 780 H2 TIP3W 260 4.265 5.725 10.341 1.00 0.00 H +ATOM 781 OH2 TIP3W 261 12.057 5.051 12.653 1.00 0.00 O +ATOM 782 H1 TIP3W 261 11.103 4.857 12.424 1.00 0.00 H +ATOM 783 H2 TIP3W 261 12.206 6.040 12.650 1.00 0.00 H +ATOM 784 OH2 TIP3W 262 17.611 23.728 12.801 1.00 0.00 O +ATOM 785 H1 TIP3W 262 17.901 23.496 13.730 1.00 0.00 H +ATOM 786 H2 TIP3W 262 16.638 23.525 12.694 1.00 0.00 H +ATOM 787 OH2 TIP3W 263 1.949 17.153 7.940 1.00 0.00 O +ATOM 788 H1 TIP3W 263 2.858 17.092 7.526 1.00 0.00 H +ATOM 789 H2 TIP3W 263 1.279 16.716 7.340 1.00 0.00 H +ATOM 790 OH2 TIP3W 264 7.890 0.967 13.708 1.00 0.00 O +ATOM 791 H1 TIP3W 264 7.582 0.257 13.075 1.00 0.00 H +ATOM 792 H2 TIP3W 264 8.542 0.575 14.358 1.00 0.00 H +ATOM 793 OH2 TIP3W 265 11.585 13.009 18.673 1.00 0.00 O +ATOM 794 H1 TIP3W 265 11.365 12.343 19.386 1.00 0.00 H +ATOM 795 H2 TIP3W 265 12.495 13.388 18.840 1.00 0.00 H +ATOM 796 OH2 TIP3W 266 13.533 25.119 24.727 1.00 0.00 O +ATOM 797 H1 TIP3W 266 12.703 24.637 24.442 1.00 0.00 H +ATOM 798 H2 TIP3W 266 13.549 26.029 24.313 1.00 0.00 H +ATOM 799 OH2 TIP3W 267 4.985 22.385 11.783 1.00 0.00 O +ATOM 800 H1 TIP3W 267 5.221 21.470 11.454 1.00 0.00 H +ATOM 801 H2 TIP3W 267 5.823 22.901 11.961 1.00 0.00 H +ATOM 802 OH2 TIP3W 268 21.077 20.103 16.891 1.00 0.00 O +ATOM 803 H1 TIP3W 268 20.097 19.923 16.983 1.00 0.00 H +ATOM 804 H2 TIP3W 268 21.514 19.336 16.421 1.00 0.00 H +ATOM 805 OH2 TIP3W 269 1.269 22.539 2.891 1.00 0.00 O +ATOM 806 H1 TIP3W 269 0.434 22.006 3.026 1.00 0.00 H +ATOM 807 H2 TIP3W 269 1.765 22.608 3.757 1.00 0.00 H +ATOM 808 OH2 TIP3W 270 8.661 7.022 1.090 1.00 0.00 O +ATOM 809 H1 TIP3W 270 7.954 7.715 1.234 1.00 0.00 H +ATOM 810 H2 TIP3W 270 9.563 7.436 1.213 1.00 0.00 H +END diff --git a/test/input/Systems/BPTI_TIP3/Base/water_reservior_for_protein_cl_water_rev_1.psf b/test/input/Systems/BPTI_TIP3/Base/water_reservior_for_protein_cl_water_rev_1.psf new file mode 100644 index 000000000..d7c8f6a8d --- /dev/null +++ b/test/input/Systems/BPTI_TIP3/Base/water_reservior_for_protein_cl_water_rev_1.psf @@ -0,0 +1,1169 @@ +PSF + + 3 !NTITLE + REMARKS this file WT1er_reservior_for_protein_cl_WT1er - created by mBuild/foyer using the + REMARKS parameters from the {'WT1': 'files/ffxml/pore-spce.xml'} force field via MoSDef + REMARKS created on 2021-01-28 11:37:28.470360 + + + 810 !NATOM + 1 WT1 1 TIP3 OH2 OT -0.834000 15.9994 + 2 WT1 1 TIP3 H1 HT 0.417000 1.0080 + 3 WT1 1 TIP3 H2 HT 0.417000 1.0080 + 4 WT1 2 TIP3 OH2 OT -0.834000 15.9994 + 5 WT1 2 TIP3 H1 HT 0.417000 1.0080 + 6 WT1 2 TIP3 H2 HT 0.417000 1.0080 + 7 WT1 3 TIP3 OH2 OT -0.834000 15.9994 + 8 WT1 3 TIP3 H1 HT 0.417000 1.0080 + 9 WT1 3 TIP3 H2 HT 0.417000 1.0080 + 10 WT1 4 TIP3 OH2 OT -0.834000 15.9994 + 11 WT1 4 TIP3 H1 HT 0.417000 1.0080 + 12 WT1 4 TIP3 H2 HT 0.417000 1.0080 + 13 WT1 5 TIP3 OH2 OT -0.834000 15.9994 + 14 WT1 5 TIP3 H1 HT 0.417000 1.0080 + 15 WT1 5 TIP3 H2 HT 0.417000 1.0080 + 16 WT1 6 TIP3 OH2 OT -0.834000 15.9994 + 17 WT1 6 TIP3 H1 HT 0.417000 1.0080 + 18 WT1 6 TIP3 H2 HT 0.417000 1.0080 + 19 WT1 7 TIP3 OH2 OT -0.834000 15.9994 + 20 WT1 7 TIP3 H1 HT 0.417000 1.0080 + 21 WT1 7 TIP3 H2 HT 0.417000 1.0080 + 22 WT1 8 TIP3 OH2 OT -0.834000 15.9994 + 23 WT1 8 TIP3 H1 HT 0.417000 1.0080 + 24 WT1 8 TIP3 H2 HT 0.417000 1.0080 + 25 WT1 9 TIP3 OH2 OT -0.834000 15.9994 + 26 WT1 9 TIP3 H1 HT 0.417000 1.0080 + 27 WT1 9 TIP3 H2 HT 0.417000 1.0080 + 28 WT1 10 TIP3 OH2 OT -0.834000 15.9994 + 29 WT1 10 TIP3 H1 HT 0.417000 1.0080 + 30 WT1 10 TIP3 H2 HT 0.417000 1.0080 + 31 WT1 11 TIP3 OH2 OT -0.834000 15.9994 + 32 WT1 11 TIP3 H1 HT 0.417000 1.0080 + 33 WT1 11 TIP3 H2 HT 0.417000 1.0080 + 34 WT1 12 TIP3 OH2 OT -0.834000 15.9994 + 35 WT1 12 TIP3 H1 HT 0.417000 1.0080 + 36 WT1 12 TIP3 H2 HT 0.417000 1.0080 + 37 WT1 13 TIP3 OH2 OT -0.834000 15.9994 + 38 WT1 13 TIP3 H1 HT 0.417000 1.0080 + 39 WT1 13 TIP3 H2 HT 0.417000 1.0080 + 40 WT1 14 TIP3 OH2 OT -0.834000 15.9994 + 41 WT1 14 TIP3 H1 HT 0.417000 1.0080 + 42 WT1 14 TIP3 H2 HT 0.417000 1.0080 + 43 WT1 15 TIP3 OH2 OT -0.834000 15.9994 + 44 WT1 15 TIP3 H1 HT 0.417000 1.0080 + 45 WT1 15 TIP3 H2 HT 0.417000 1.0080 + 46 WT1 16 TIP3 OH2 OT -0.834000 15.9994 + 47 WT1 16 TIP3 H1 HT 0.417000 1.0080 + 48 WT1 16 TIP3 H2 HT 0.417000 1.0080 + 49 WT1 17 TIP3 OH2 OT -0.834000 15.9994 + 50 WT1 17 TIP3 H1 HT 0.417000 1.0080 + 51 WT1 17 TIP3 H2 HT 0.417000 1.0080 + 52 WT1 18 TIP3 OH2 OT -0.834000 15.9994 + 53 WT1 18 TIP3 H1 HT 0.417000 1.0080 + 54 WT1 18 TIP3 H2 HT 0.417000 1.0080 + 55 WT1 19 TIP3 OH2 OT -0.834000 15.9994 + 56 WT1 19 TIP3 H1 HT 0.417000 1.0080 + 57 WT1 19 TIP3 H2 HT 0.417000 1.0080 + 58 WT1 20 TIP3 OH2 OT -0.834000 15.9994 + 59 WT1 20 TIP3 H1 HT 0.417000 1.0080 + 60 WT1 20 TIP3 H2 HT 0.417000 1.0080 + 61 WT1 21 TIP3 OH2 OT -0.834000 15.9994 + 62 WT1 21 TIP3 H1 HT 0.417000 1.0080 + 63 WT1 21 TIP3 H2 HT 0.417000 1.0080 + 64 WT1 22 TIP3 OH2 OT -0.834000 15.9994 + 65 WT1 22 TIP3 H1 HT 0.417000 1.0080 + 66 WT1 22 TIP3 H2 HT 0.417000 1.0080 + 67 WT1 23 TIP3 OH2 OT -0.834000 15.9994 + 68 WT1 23 TIP3 H1 HT 0.417000 1.0080 + 69 WT1 23 TIP3 H2 HT 0.417000 1.0080 + 70 WT1 24 TIP3 OH2 OT -0.834000 15.9994 + 71 WT1 24 TIP3 H1 HT 0.417000 1.0080 + 72 WT1 24 TIP3 H2 HT 0.417000 1.0080 + 73 WT1 25 TIP3 OH2 OT -0.834000 15.9994 + 74 WT1 25 TIP3 H1 HT 0.417000 1.0080 + 75 WT1 25 TIP3 H2 HT 0.417000 1.0080 + 76 WT1 26 TIP3 OH2 OT -0.834000 15.9994 + 77 WT1 26 TIP3 H1 HT 0.417000 1.0080 + 78 WT1 26 TIP3 H2 HT 0.417000 1.0080 + 79 WT1 27 TIP3 OH2 OT -0.834000 15.9994 + 80 WT1 27 TIP3 H1 HT 0.417000 1.0080 + 81 WT1 27 TIP3 H2 HT 0.417000 1.0080 + 82 WT1 28 TIP3 OH2 OT -0.834000 15.9994 + 83 WT1 28 TIP3 H1 HT 0.417000 1.0080 + 84 WT1 28 TIP3 H2 HT 0.417000 1.0080 + 85 WT1 29 TIP3 OH2 OT -0.834000 15.9994 + 86 WT1 29 TIP3 H1 HT 0.417000 1.0080 + 87 WT1 29 TIP3 H2 HT 0.417000 1.0080 + 88 WT1 30 TIP3 OH2 OT -0.834000 15.9994 + 89 WT1 30 TIP3 H1 HT 0.417000 1.0080 + 90 WT1 30 TIP3 H2 HT 0.417000 1.0080 + 91 WT1 31 TIP3 OH2 OT -0.834000 15.9994 + 92 WT1 31 TIP3 H1 HT 0.417000 1.0080 + 93 WT1 31 TIP3 H2 HT 0.417000 1.0080 + 94 WT1 32 TIP3 OH2 OT -0.834000 15.9994 + 95 WT1 32 TIP3 H1 HT 0.417000 1.0080 + 96 WT1 32 TIP3 H2 HT 0.417000 1.0080 + 97 WT1 33 TIP3 OH2 OT -0.834000 15.9994 + 98 WT1 33 TIP3 H1 HT 0.417000 1.0080 + 99 WT1 33 TIP3 H2 HT 0.417000 1.0080 + 100 WT1 34 TIP3 OH2 OT -0.834000 15.9994 + 101 WT1 34 TIP3 H1 HT 0.417000 1.0080 + 102 WT1 34 TIP3 H2 HT 0.417000 1.0080 + 103 WT1 35 TIP3 OH2 OT -0.834000 15.9994 + 104 WT1 35 TIP3 H1 HT 0.417000 1.0080 + 105 WT1 35 TIP3 H2 HT 0.417000 1.0080 + 106 WT1 36 TIP3 OH2 OT -0.834000 15.9994 + 107 WT1 36 TIP3 H1 HT 0.417000 1.0080 + 108 WT1 36 TIP3 H2 HT 0.417000 1.0080 + 109 WT1 37 TIP3 OH2 OT -0.834000 15.9994 + 110 WT1 37 TIP3 H1 HT 0.417000 1.0080 + 111 WT1 37 TIP3 H2 HT 0.417000 1.0080 + 112 WT1 38 TIP3 OH2 OT -0.834000 15.9994 + 113 WT1 38 TIP3 H1 HT 0.417000 1.0080 + 114 WT1 38 TIP3 H2 HT 0.417000 1.0080 + 115 WT1 39 TIP3 OH2 OT -0.834000 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TIP3 H2 HT 0.417000 1.0080 + 406 WT1 136 TIP3 OH2 OT -0.834000 15.9994 + 407 WT1 136 TIP3 H1 HT 0.417000 1.0080 + 408 WT1 136 TIP3 H2 HT 0.417000 1.0080 + 409 WT1 137 TIP3 OH2 OT -0.834000 15.9994 + 410 WT1 137 TIP3 H1 HT 0.417000 1.0080 + 411 WT1 137 TIP3 H2 HT 0.417000 1.0080 + 412 WT1 138 TIP3 OH2 OT -0.834000 15.9994 + 413 WT1 138 TIP3 H1 HT 0.417000 1.0080 + 414 WT1 138 TIP3 H2 HT 0.417000 1.0080 + 415 WT1 139 TIP3 OH2 OT -0.834000 15.9994 + 416 WT1 139 TIP3 H1 HT 0.417000 1.0080 + 417 WT1 139 TIP3 H2 HT 0.417000 1.0080 + 418 WT1 140 TIP3 OH2 OT -0.834000 15.9994 + 419 WT1 140 TIP3 H1 HT 0.417000 1.0080 + 420 WT1 140 TIP3 H2 HT 0.417000 1.0080 + 421 WT1 141 TIP3 OH2 OT -0.834000 15.9994 + 422 WT1 141 TIP3 H1 HT 0.417000 1.0080 + 423 WT1 141 TIP3 H2 HT 0.417000 1.0080 + 424 WT1 142 TIP3 OH2 OT -0.834000 15.9994 + 425 WT1 142 TIP3 H1 HT 0.417000 1.0080 + 426 WT1 142 TIP3 H2 HT 0.417000 1.0080 + 427 WT1 143 TIP3 OH2 OT -0.834000 15.9994 + 428 WT1 143 TIP3 H1 HT 0.417000 1.0080 + 429 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207 TIP3 OH2 OT -0.834000 15.9994 + 620 WT1 207 TIP3 H1 HT 0.417000 1.0080 + 621 WT1 207 TIP3 H2 HT 0.417000 1.0080 + 622 WT1 208 TIP3 OH2 OT -0.834000 15.9994 + 623 WT1 208 TIP3 H1 HT 0.417000 1.0080 + 624 WT1 208 TIP3 H2 HT 0.417000 1.0080 + 625 WT1 209 TIP3 OH2 OT -0.834000 15.9994 + 626 WT1 209 TIP3 H1 HT 0.417000 1.0080 + 627 WT1 209 TIP3 H2 HT 0.417000 1.0080 + 628 WT1 210 TIP3 OH2 OT -0.834000 15.9994 + 629 WT1 210 TIP3 H1 HT 0.417000 1.0080 + 630 WT1 210 TIP3 H2 HT 0.417000 1.0080 + 631 WT1 211 TIP3 OH2 OT -0.834000 15.9994 + 632 WT1 211 TIP3 H1 HT 0.417000 1.0080 + 633 WT1 211 TIP3 H2 HT 0.417000 1.0080 + 634 WT1 212 TIP3 OH2 OT -0.834000 15.9994 + 635 WT1 212 TIP3 H1 HT 0.417000 1.0080 + 636 WT1 212 TIP3 H2 HT 0.417000 1.0080 + 637 WT1 213 TIP3 OH2 OT -0.834000 15.9994 + 638 WT1 213 TIP3 H1 HT 0.417000 1.0080 + 639 WT1 213 TIP3 H2 HT 0.417000 1.0080 + 640 WT1 214 TIP3 OH2 OT -0.834000 15.9994 + 641 WT1 214 TIP3 H1 HT 0.417000 1.0080 + 642 WT1 214 TIP3 H2 HT 0.417000 1.0080 + 643 WT1 215 TIP3 OH2 OT -0.834000 15.9994 + 644 WT1 215 TIP3 H1 HT 0.417000 1.0080 + 645 WT1 215 TIP3 H2 HT 0.417000 1.0080 + 646 WT1 216 TIP3 OH2 OT -0.834000 15.9994 + 647 WT1 216 TIP3 H1 HT 0.417000 1.0080 + 648 WT1 216 TIP3 H2 HT 0.417000 1.0080 + 649 WT1 217 TIP3 OH2 OT -0.834000 15.9994 + 650 WT1 217 TIP3 H1 HT 0.417000 1.0080 + 651 WT1 217 TIP3 H2 HT 0.417000 1.0080 + 652 WT1 218 TIP3 OH2 OT -0.834000 15.9994 + 653 WT1 218 TIP3 H1 HT 0.417000 1.0080 + 654 WT1 218 TIP3 H2 HT 0.417000 1.0080 + 655 WT1 219 TIP3 OH2 OT -0.834000 15.9994 + 656 WT1 219 TIP3 H1 HT 0.417000 1.0080 + 657 WT1 219 TIP3 H2 HT 0.417000 1.0080 + 658 WT1 220 TIP3 OH2 OT -0.834000 15.9994 + 659 WT1 220 TIP3 H1 HT 0.417000 1.0080 + 660 WT1 220 TIP3 H2 HT 0.417000 1.0080 + 661 WT1 221 TIP3 OH2 OT -0.834000 15.9994 + 662 WT1 221 TIP3 H1 HT 0.417000 1.0080 + 663 WT1 221 TIP3 H2 HT 0.417000 1.0080 + 664 WT1 222 TIP3 OH2 OT -0.834000 15.9994 + 665 WT1 222 TIP3 H1 HT 0.417000 1.0080 + 666 WT1 222 TIP3 H2 HT 0.417000 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TIP3 H2 HT 0.417000 1.0080 + 715 WT1 239 TIP3 OH2 OT -0.834000 15.9994 + 716 WT1 239 TIP3 H1 HT 0.417000 1.0080 + 717 WT1 239 TIP3 H2 HT 0.417000 1.0080 + 718 WT1 240 TIP3 OH2 OT -0.834000 15.9994 + 719 WT1 240 TIP3 H1 HT 0.417000 1.0080 + 720 WT1 240 TIP3 H2 HT 0.417000 1.0080 + 721 WT1 241 TIP3 OH2 OT -0.834000 15.9994 + 722 WT1 241 TIP3 H1 HT 0.417000 1.0080 + 723 WT1 241 TIP3 H2 HT 0.417000 1.0080 + 724 WT1 242 TIP3 OH2 OT -0.834000 15.9994 + 725 WT1 242 TIP3 H1 HT 0.417000 1.0080 + 726 WT1 242 TIP3 H2 HT 0.417000 1.0080 + 727 WT1 243 TIP3 OH2 OT -0.834000 15.9994 + 728 WT1 243 TIP3 H1 HT 0.417000 1.0080 + 729 WT1 243 TIP3 H2 HT 0.417000 1.0080 + 730 WT1 244 TIP3 OH2 OT -0.834000 15.9994 + 731 WT1 244 TIP3 H1 HT 0.417000 1.0080 + 732 WT1 244 TIP3 H2 HT 0.417000 1.0080 + 733 WT1 245 TIP3 OH2 OT -0.834000 15.9994 + 734 WT1 245 TIP3 H1 HT 0.417000 1.0080 + 735 WT1 245 TIP3 H2 HT 0.417000 1.0080 + 736 WT1 246 TIP3 OH2 OT -0.834000 15.9994 + 737 WT1 246 TIP3 H1 HT 0.417000 1.0080 + 738 WT1 246 TIP3 H2 HT 0.417000 1.0080 + 739 WT1 247 TIP3 OH2 OT -0.834000 15.9994 + 740 WT1 247 TIP3 H1 HT 0.417000 1.0080 + 741 WT1 247 TIP3 H2 HT 0.417000 1.0080 + 742 WT1 248 TIP3 OH2 OT -0.834000 15.9994 + 743 WT1 248 TIP3 H1 HT 0.417000 1.0080 + 744 WT1 248 TIP3 H2 HT 0.417000 1.0080 + 745 WT1 249 TIP3 OH2 OT -0.834000 15.9994 + 746 WT1 249 TIP3 H1 HT 0.417000 1.0080 + 747 WT1 249 TIP3 H2 HT 0.417000 1.0080 + 748 WT1 250 TIP3 OH2 OT -0.834000 15.9994 + 749 WT1 250 TIP3 H1 HT 0.417000 1.0080 + 750 WT1 250 TIP3 H2 HT 0.417000 1.0080 + 751 WT1 251 TIP3 OH2 OT -0.834000 15.9994 + 752 WT1 251 TIP3 H1 HT 0.417000 1.0080 + 753 WT1 251 TIP3 H2 HT 0.417000 1.0080 + 754 WT1 252 TIP3 OH2 OT -0.834000 15.9994 + 755 WT1 252 TIP3 H1 HT 0.417000 1.0080 + 756 WT1 252 TIP3 H2 HT 0.417000 1.0080 + 757 WT1 253 TIP3 OH2 OT -0.834000 15.9994 + 758 WT1 253 TIP3 H1 HT 0.417000 1.0080 + 759 WT1 253 TIP3 H2 HT 0.417000 1.0080 + 760 WT1 254 TIP3 OH2 OT -0.834000 15.9994 + 761 WT1 254 TIP3 H1 HT 0.417000 1.0080 + 762 WT1 254 TIP3 H2 HT 0.417000 1.0080 + 763 WT1 255 TIP3 OH2 OT -0.834000 15.9994 + 764 WT1 255 TIP3 H1 HT 0.417000 1.0080 + 765 WT1 255 TIP3 H2 HT 0.417000 1.0080 + 766 WT1 256 TIP3 OH2 OT -0.834000 15.9994 + 767 WT1 256 TIP3 H1 HT 0.417000 1.0080 + 768 WT1 256 TIP3 H2 HT 0.417000 1.0080 + 769 WT1 257 TIP3 OH2 OT -0.834000 15.9994 + 770 WT1 257 TIP3 H1 HT 0.417000 1.0080 + 771 WT1 257 TIP3 H2 HT 0.417000 1.0080 + 772 WT1 258 TIP3 OH2 OT -0.834000 15.9994 + 773 WT1 258 TIP3 H1 HT 0.417000 1.0080 + 774 WT1 258 TIP3 H2 HT 0.417000 1.0080 + 775 WT1 259 TIP3 OH2 OT -0.834000 15.9994 + 776 WT1 259 TIP3 H1 HT 0.417000 1.0080 + 777 WT1 259 TIP3 H2 HT 0.417000 1.0080 + 778 WT1 260 TIP3 OH2 OT -0.834000 15.9994 + 779 WT1 260 TIP3 H1 HT 0.417000 1.0080 + 780 WT1 260 TIP3 H2 HT 0.417000 1.0080 + 781 WT1 261 TIP3 OH2 OT -0.834000 15.9994 + 782 WT1 261 TIP3 H1 HT 0.417000 1.0080 + 783 WT1 261 TIP3 H2 HT 0.417000 1.0080 + 784 WT1 262 TIP3 OH2 OT -0.834000 15.9994 + 785 WT1 262 TIP3 H1 HT 0.417000 1.0080 + 786 WT1 262 TIP3 H2 HT 0.417000 1.0080 + 787 WT1 263 TIP3 OH2 OT -0.834000 15.9994 + 788 WT1 263 TIP3 H1 HT 0.417000 1.0080 + 789 WT1 263 TIP3 H2 HT 0.417000 1.0080 + 790 WT1 264 TIP3 OH2 OT -0.834000 15.9994 + 791 WT1 264 TIP3 H1 HT 0.417000 1.0080 + 792 WT1 264 TIP3 H2 HT 0.417000 1.0080 + 793 WT1 265 TIP3 OH2 OT -0.834000 15.9994 + 794 WT1 265 TIP3 H1 HT 0.417000 1.0080 + 795 WT1 265 TIP3 H2 HT 0.417000 1.0080 + 796 WT1 266 TIP3 OH2 OT -0.834000 15.9994 + 797 WT1 266 TIP3 H1 HT 0.417000 1.0080 + 798 WT1 266 TIP3 H2 HT 0.417000 1.0080 + 799 WT1 267 TIP3 OH2 OT -0.834000 15.9994 + 800 WT1 267 TIP3 H1 HT 0.417000 1.0080 + 801 WT1 267 TIP3 H2 HT 0.417000 1.0080 + 802 WT1 268 TIP3 OH2 OT -0.834000 15.9994 + 803 WT1 268 TIP3 H1 HT 0.417000 1.0080 + 804 WT1 268 TIP3 H2 HT 0.417000 1.0080 + 805 WT1 269 TIP3 OH2 OT -0.834000 15.9994 + 806 WT1 269 TIP3 H1 HT 0.417000 1.0080 + 807 WT1 269 TIP3 H2 HT 0.417000 1.0080 + 808 WT1 270 TIP3 OH2 OT -0.834000 15.9994 + 809 WT1 270 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000000000..452a27fdd --- /dev/null +++ b/test/input/Systems/BPTI_TIP3/Continued/forceSwap.conf @@ -0,0 +1,172 @@ +################################################################################################ +## This file (in_GCMC.conf) - was created by mBuild using the on 2021-11-03 09:20:10.994923 +################################################################################################ + +############################################################################ +# ---------------------------- INPUT ------------------------------------- +############################################################################ + +#################################### +# enable, step +#################################### +Restart True +Checkpoint True ../Base/Base_restart.chk + +#Lets us test GCMC and GEMC with one conf +ExpertMode True +#################################### +# kind {RESTART, RANDOM, INTSEED} +#################################### +PRNG INTSEED +Random_Seed 123 +#################################### +# FORCE FIELD +#################################### +ParaTypeCHARMM True + + +Parameters ../Base/GOMC_par_all36_prot.prm +Parameters ../Base/GOMC_toppar_water_ions_namd.str +#################################### +# INPUT PDB FILES +#################################### +Coordinates 0 ../Base/Base_BOX_0_restart.pdb +Coordinates 1 ../Base/Base_BOX_1_restart.pdb + +binCoordinates 0 ../Base/Base_BOX_0_restart.coor +binCoordinates 1 ../Base/Base_BOX_1_restart.coor + +#binVelocities 0 ../Base/Base_BOX_0_restart.vel +#binVelocities 1 ../Base/Base_BOX_1_restart.vel +#################################### +# INPUT PSF FILES +#################################### +Structure 0 ../Base/Base_BOX_0_restart.psf +Structure 1 ../Base/Base_BOX_1_restart.psf + +extendedSystem 0 ../Base/Base_BOX_0_restart.xsc +extendedSystem 1 ../Base/Base_BOX_1_restart.xsc + +############################################################################ +# =======--------------------- SYSTEM --------------------------=========== +############################################################################ +################################## +# ChemPots or Fugacities (DO NOT MODIFY or the hybrid simulation and combine files may not work) +################################## + + +############################# +# SIMULATION CONDITION +############################# +Temperature 298 +Potential SWITCH +Rswitch 10.0 +LRC false +Rcut 12 +RcutLow 1.0 +Exclude 1-4 + +############################# +# ELECTROSTATIC +############################# +Ewald true +ElectroStatic true +CachedFourier false +Tolerance 0.00001 +1-4scaling false + +############################### +# PRESSURE CALCULATION (DO NOT MODIFY or the hybrid simulation and combine files may not work) +################################ +PressureCalc true 1000 + +################################ +# STEPS (DO NOT MODIFY or the hybrid simulation and combine files may not work) +################################ +RunSteps 1000 +EqSteps 100 +AdjSteps 10 + + + +################################ +# MOVE FREQUENCY +################################ + + +SwapFreq 0.500 +DisFreq 0.200 +RotFreq 0.200 +RegrowthFreq 0.100 +IntraSwapFreq 0.000 +VolFreq 0.000 + +############################################################################ +# TARGETED SWAP (Dynamic subVolume) +############################################################################ +#SubVolumeBox 1 0 +#SubVolumeCenterList 1 146 676 +#SubVolumeDim 1 15 15 15 +#SubVolumeResidueKind 1 TIP3 +#SubVolumeRigidSwap 1 false + +################################ +# BOX DIMENSION #, X, Y, Z (DO NOT MODIFY or the hybrid simulation and combine files may not work) +################################ +CellBasisVector1 0 70.06 0.00 0.00 +CellBasisVector2 0 0.00 70.06 0.00 +CellBasisVector3 0 0.00 0.00 70.06 + +CellBasisVector1 1 30.0 0.00 0.00 +CellBasisVector2 1 0.00 30.0 0.00 +CellBasisVector3 1 0.00 0.00 30.0 + + + +############################## +# CBMC TRIALS +############################## +CBMC_First 16 +CBMC_Nth 8 +CBMC_Ang 50 +CBMC_Dih 50 + + +############################################################################ +# =======-------------------- OUTPUT (DO NOT MODIFY or the hybrid simulation and combine files may not work) --------------------------=========== +############################################################################ + + +########################## +# statistics filename add (DO NOT MODIFY or the hybrid simulation and combine files may not work) +########################## +OutputName Continued + +##################################### +# enable, frequency (DO NOT MODIFY or the hybrid simulation and combine files may not work) +##################################### +RestartFreq True 1000 +CheckpointFreq True 1000 +CoordinatesFreq True 100 +ConsoleFreq True 100 +BlockAverageFreq False 10 +HistogramFreq False 10 + +################################ +# OutHistSettings (DO NOT MODIFY or the hybrid simulation and combine files may not work) +################################ +DistName dis +HistName his +RunNumber 1 +RunLetter a +SampleFreq 100 + +################################## +# enable: blk avg., fluct. (DO NOT MODIFY or the hybrid simulation and combine files may not work) +################################## +OutEnergy true true +OutPressure true true +OutMolNum true true +OutDensity true true +OutVolume true true +OutSurfaceTention false false diff --git a/test/input/Systems/BPTI_TIP3/Continued/in.conf b/test/input/Systems/BPTI_TIP3/Continued/in.conf new file mode 100644 index 000000000..7a2d1ab2f --- /dev/null +++ b/test/input/Systems/BPTI_TIP3/Continued/in.conf @@ -0,0 +1,172 @@ +################################################################################################ +## This file (in_GCMC.conf) - was created by mBuild using the on 2021-11-03 09:20:10.994923 +################################################################################################ + +############################################################################ +# ---------------------------- INPUT ------------------------------------- +############################################################################ + +#################################### +# enable, step +#################################### +Restart True +Checkpoint True ../Base/Base_restart.chk + +#Lets us test GCMC and GEMC with one conf +ExpertMode True +#################################### +# kind {RESTART, RANDOM, INTSEED} +#################################### +PRNG INTSEED +Random_Seed 123 +#################################### +# FORCE FIELD +#################################### +ParaTypeCHARMM True + + +Parameters ../Base/GOMC_par_all36_prot.prm +Parameters ../Base/GOMC_toppar_water_ions_namd.str +#################################### +# INPUT PDB FILES +#################################### +Coordinates 0 ../Base/Base_BOX_0_restart.pdb +Coordinates 1 ../Base/Base_BOX_1_restart.pdb + +binCoordinates 0 ../Base/Base_BOX_0_restart.coor +binCoordinates 1 ../Base/Base_BOX_1_restart.coor + +binVelocities 0 ../Base/Base_BOX_0_restart.vel +binVelocities 1 ../Base/Base_BOX_1_restart.vel +#################################### +# INPUT PSF FILES +#################################### +Structure 0 ../Base/Base_BOX_0_restart.psf +Structure 1 ../Base/Base_BOX_1_restart.psf + +extendedSystem 0 ../Base/Base_BOX_0_restart.xsc +extendedSystem 1 ../Base/Base_BOX_1_restart.xsc + +############################################################################ +# =======--------------------- SYSTEM --------------------------=========== +############################################################################ +################################## +# ChemPots or Fugacities (DO NOT MODIFY or the hybrid simulation and combine files may not work) +################################## + + +############################# +# SIMULATION CONDITION +############################# +Temperature 298 +Potential SWITCH +Rswitch 10.0 +LRC false +Rcut 12 +RcutLow 1.0 +Exclude 1-4 + +############################# +# ELECTROSTATIC +############################# +Ewald true +ElectroStatic true +CachedFourier false +Tolerance 0.00001 +1-4scaling false + +############################### +# PRESSURE CALCULATION (DO NOT MODIFY or the hybrid simulation and combine files may not work) +################################ +PressureCalc true 1000 + +################################ +# STEPS (DO NOT MODIFY or the hybrid simulation and combine files may not work) +################################ +RunSteps 1000 +EqSteps 100 +AdjSteps 10 + + + +################################ +# MOVE FREQUENCY +################################ + + +SwapFreq 0.500 +DisFreq 0.200 +RotFreq 0.200 +RegrowthFreq 0.100 +IntraSwapFreq 0.000 +VolFreq 0.000 + +############################################################################ +# TARGETED SWAP (Dynamic subVolume) +############################################################################ +#SubVolumeBox 1 0 +#SubVolumeCenterList 1 146 676 +#SubVolumeDim 1 15 15 15 +#SubVolumeResidueKind 1 TIP3 +#SubVolumeRigidSwap 1 false + +################################ +# BOX DIMENSION #, X, Y, Z (DO NOT MODIFY or the hybrid simulation and combine files may not work) +################################ +CellBasisVector1 0 70.06 0.00 0.00 +CellBasisVector2 0 0.00 70.06 0.00 +CellBasisVector3 0 0.00 0.00 70.06 + +CellBasisVector1 1 30.0 0.00 0.00 +CellBasisVector2 1 0.00 30.0 0.00 +CellBasisVector3 1 0.00 0.00 30.0 + + + +############################## +# CBMC TRIALS +############################## +CBMC_First 16 +CBMC_Nth 8 +CBMC_Ang 50 +CBMC_Dih 50 + + +############################################################################ +# =======-------------------- OUTPUT (DO NOT MODIFY or the hybrid simulation and combine files may not work) --------------------------=========== +############################################################################ + + +########################## +# statistics filename add (DO NOT MODIFY or the hybrid simulation and combine files may not work) +########################## +OutputName Continued + +##################################### +# enable, frequency (DO NOT MODIFY or the hybrid simulation and combine files may not work) +##################################### +RestartFreq True 1000 +CheckpointFreq True 1000 +CoordinatesFreq True 100 +ConsoleFreq True 100 +BlockAverageFreq False 10 +HistogramFreq False 10 + +################################ +# OutHistSettings (DO NOT MODIFY or the hybrid simulation and combine files may not work) +################################ +DistName dis +HistName his +RunNumber 1 +RunLetter a +SampleFreq 100 + +################################## +# enable: blk avg., fluct. (DO NOT MODIFY or the hybrid simulation and combine files may not work) +################################## +OutEnergy true true +OutPressure true true +OutMolNum true true +OutDensity true true +OutVolume true true +OutSurfaceTention false false diff --git a/test/input/Systems/BPTI_TIP3/SingleRun/forceSwap.conf b/test/input/Systems/BPTI_TIP3/SingleRun/forceSwap.conf new file mode 100644 index 000000000..b41956f55 --- /dev/null +++ b/test/input/Systems/BPTI_TIP3/SingleRun/forceSwap.conf @@ -0,0 +1,179 @@ +######################## +#Control file for GOMC_GCMC +######################## + +############################################################################ +# ========-------------------- INPUT --------------------------=========== +############################################################################ + +######################### +# enable, step (DO NOT MODIFY or the hybrid simulation and combine files may not work) +######################### +Restart True +Checkpoint false Output_data_restart.chk +#Lets us test GCMC and GEMC with one conf +ExpertMode True +#################################### +# kind {RESTART, RANDOM, INTSEED} (DO NOT MODIFY or the hybrid simulation and combine files may not work) +#################################### +PRNG INTSEED +Random_Seed 123 + +#################################### +# FORCE FIELD (DO NOT MODIFY or the hybrid simulation and combine files may not work) +#################################### +ParaTypeCHARMM true + +Parameters ../Base/GOMC_par_all36_prot.prm +Parameters ../Base/GOMC_toppar_water_ions_namd.str + +#################################### +# INPUT PDB FILES (DO NOT MODIFY or the hybrid simulation and combine files may not work) +#################################### +Coordinates 0 ../Base/BPTI_no_water_in_pore.pdb +Coordinates 1 ../Base/water_reservior_1_molecule.pdb + +#################################### +# INPUT PSF FILES (DO NOT MODIFY or the hybrid simulation and combine files may not work) +#################################### +Structure 0 ../Base/BPTI_no_water_in_pore.psf +Structure 1 ../Base/water_reservior_1_molecule.psf + +#################################### +# INPUT BINARY adn XSC FILES (DO NOT MODIFY or the hybrid simulation and combine files may not work) +#################################### + +binCoordinates 0 ../Base/namdOut_box_0.restart.coor +#binVelocities 0 ../Base/namdOut_box_0.restart.vel +#extendedSystem 0 ../Base/namdOut_box_0.restart.xsc + +binCoordinates 1 ../Base/water_reservior_1_molecule.coor +#binVelocities 1 ../Base/namdOut_box_1.restart.vel +#extendedSystem 1 ../Base/namdOut_box_1.restart.xsc + + + +############################################################################ +# =======--------------------- SYSTEM --------------------------=========== +############################################################################ +################################## +# ChemPots or Fugacities (DO NOT MODIFY or the hybrid simulation and combine files may not work) +################################## + + +############################# +# SIMULATION CONDITION +############################# +Temperature 298 +Potential SWITCH +Rswitch 10.0 +LRC false +Rcut 12 +RcutLow 1.0 +Exclude 1-4 + +############################# +# ELECTROSTATIC +############################# +Ewald true +ElectroStatic true +CachedFourier false +Tolerance 0.00001 +1-4scaling false + +############################### +# PRESSURE CALCULATION (DO NOT MODIFY or the hybrid simulation and combine files may not work) +################################ +PressureCalc true 1000 + +################################ +# STEPS (DO NOT MODIFY or the hybrid simulation and combine files may not work) +################################ +RunSteps 2000 +EqSteps 100 +AdjSteps 10 + + + +################################ +# MOVE FREQUENCY +################################ + + +SwapFreq 0.500 +DisFreq 0.200 +RotFreq 0.200 +RegrowthFreq 0.100 +IntraSwapFreq 0.000 +VolFreq 0.000 + +############################################################################ +# TARGETED SWAP (Dynamic subVolume) +############################################################################ +#SubVolumeBox 1 0 +#SubVolumeCenterList 1 146 676 +#SubVolumeDim 1 15 15 15 +#SubVolumeResidueKind 1 TIP3 +#SubVolumeRigidSwap 1 false + +################################ +# BOX DIMENSION #, X, Y, Z (DO NOT MODIFY or the hybrid simulation and combine files may not work) +################################ +CellBasisVector1 0 70.06 0.00 0.00 +CellBasisVector2 0 0.00 70.06 0.00 +CellBasisVector3 0 0.00 0.00 70.06 + +CellBasisVector1 1 30.0 0.00 0.00 +CellBasisVector2 1 0.00 30.0 0.00 +CellBasisVector3 1 0.00 0.00 30.0 + + + +############################## +# CBMC TRIALS +############################## +CBMC_First 16 +CBMC_Nth 8 +CBMC_Ang 50 +CBMC_Dih 50 + + +############################################################################ +# =======-------------------- OUTPUT (DO NOT MODIFY or the hybrid simulation and combine files may not work) --------------------------=========== +############################################################################ + + +########################## +# statistics filename add (DO NOT MODIFY or the hybrid simulation and combine files may not work) +########################## +OutputName SingleRun + +##################################### +# enable, frequency (DO NOT MODIFY or the hybrid simulation and combine files may not work) +##################################### +RestartFreq True 1000 +CheckpointFreq True 1000 +CoordinatesFreq True 100 +ConsoleFreq True 100 +BlockAverageFreq False 10 +HistogramFreq False 10 + +################################ +# OutHistSettings (DO NOT MODIFY or the hybrid simulation and combine files may not work) +################################ +DistName dis +HistName his +RunNumber 1 +RunLetter a +SampleFreq 100 + +################################## +# enable: blk avg., fluct. (DO NOT MODIFY or the hybrid simulation and combine files may not work) +################################## +OutEnergy true true +OutPressure true true +OutMolNum true true +OutDensity true true +OutVolume true true +OutSurfaceTention false false + diff --git a/test/input/Systems/BPTI_TIP3/SingleRun/forceSwap100.conf b/test/input/Systems/BPTI_TIP3/SingleRun/forceSwap100.conf new file mode 100644 index 000000000..e96aae9ee --- /dev/null +++ b/test/input/Systems/BPTI_TIP3/SingleRun/forceSwap100.conf @@ -0,0 +1,179 @@ +######################## +#Control file for GOMC_GCMC +######################## + +############################################################################ +# ========-------------------- INPUT --------------------------=========== +############################################################################ + +######################### +# enable, step (DO NOT MODIFY or the hybrid simulation and combine files may not work) +######################### +Restart True +Checkpoint false Output_data_restart.chk +#Lets us test GCMC and GEMC with one conf +ExpertMode True +#################################### +# kind {RESTART, RANDOM, INTSEED} (DO NOT MODIFY or the hybrid simulation and combine files may not work) +#################################### +PRNG INTSEED +Random_Seed 123 + +#################################### +# FORCE FIELD (DO NOT MODIFY or the hybrid simulation and combine files may not work) +#################################### +ParaTypeCHARMM true + +Parameters ../Base/GOMC_par_all36_prot.prm +Parameters ../Base/GOMC_toppar_water_ions_namd.str + +#################################### +# INPUT PDB FILES (DO NOT MODIFY or the hybrid simulation and combine files may not work) +#################################### +Coordinates 0 ../Base/BPTI_no_water_in_pore.pdb +Coordinates 1 ../Base/water_reservior_1_molecule.pdb + +#################################### +# INPUT PSF FILES (DO NOT MODIFY or the hybrid simulation and combine files may not work) +#################################### +Structure 0 ../Base/BPTI_no_water_in_pore.psf +Structure 1 ../Base/water_reservior_1_molecule.psf + +#################################### +# INPUT BINARY adn XSC FILES (DO NOT MODIFY or the hybrid simulation and combine files may not work) +#################################### + +binCoordinates 0 ../Base/namdOut_box_0.restart.coor +#binVelocities 0 ../Base/namdOut_box_0.restart.vel +#extendedSystem 0 ../Base/namdOut_box_0.restart.xsc + +binCoordinates 1 ../Base/water_reservior_1_molecule.coor +#binVelocities 1 ../Base/namdOut_box_1.restart.vel +#extendedSystem 1 ../Base/namdOut_box_1.restart.xsc + + + +############################################################################ +# =======--------------------- SYSTEM --------------------------=========== +############################################################################ +################################## +# ChemPots or Fugacities (DO NOT MODIFY or the hybrid simulation and combine files may not work) +################################## + + +############################# +# SIMULATION CONDITION +############################# +Temperature 298 +Potential SWITCH +Rswitch 10.0 +LRC false +Rcut 12 +RcutLow 1.0 +Exclude 1-4 + +############################# +# ELECTROSTATIC +############################# +Ewald true +ElectroStatic true +CachedFourier false +Tolerance 0.00001 +1-4scaling false + +############################### +# PRESSURE CALCULATION (DO NOT MODIFY or the hybrid simulation and combine files may not work) +################################ +PressureCalc true 1000 + +################################ +# STEPS (DO NOT MODIFY or the hybrid simulation and combine files may not work) +################################ +RunSteps 1000 +EqSteps 100 +AdjSteps 10 + + + +################################ +# MOVE FREQUENCY +################################ + + +SwapFreq 0.500 +DisFreq 0.200 +RotFreq 0.200 +RegrowthFreq 0.100 +IntraSwapFreq 0.000 +VolFreq 0.000 + +############################################################################ +# TARGETED SWAP (Dynamic subVolume) +############################################################################ +#SubVolumeBox 1 0 +#SubVolumeCenterList 1 146 676 +#SubVolumeDim 1 15 15 15 +#SubVolumeResidueKind 1 TIP3 +#SubVolumeRigidSwap 1 false + +################################ +# BOX DIMENSION #, X, Y, Z (DO NOT MODIFY or the hybrid simulation and combine files may not work) +################################ +CellBasisVector1 0 70.06 0.00 0.00 +CellBasisVector2 0 0.00 70.06 0.00 +CellBasisVector3 0 0.00 0.00 70.06 + +CellBasisVector1 1 30.0 0.00 0.00 +CellBasisVector2 1 0.00 30.0 0.00 +CellBasisVector3 1 0.00 0.00 30.0 + + + +############################## +# CBMC TRIALS +############################## +CBMC_First 16 +CBMC_Nth 8 +CBMC_Ang 50 +CBMC_Dih 50 + + +############################################################################ +# =======-------------------- OUTPUT (DO NOT MODIFY or the hybrid simulation and combine files may not work) --------------------------=========== +############################################################################ + + +########################## +# statistics filename add (DO NOT MODIFY or the hybrid simulation and combine files may not work) +########################## +OutputName SingleRun + +##################################### +# enable, frequency (DO NOT MODIFY or the hybrid simulation and combine files may not work) +##################################### +RestartFreq True 1000 +CheckpointFreq True 1000 +CoordinatesFreq True 100 +ConsoleFreq True 100 +BlockAverageFreq False 10 +HistogramFreq False 10 + +################################ +# OutHistSettings (DO NOT MODIFY or the hybrid simulation and combine files may not work) +################################ +DistName dis +HistName his +RunNumber 1 +RunLetter a +SampleFreq 100 + +################################## +# enable: blk avg., fluct. (DO NOT MODIFY or the hybrid simulation and combine files may not work) +################################## +OutEnergy true true +OutPressure true true +OutMolNum true true +OutDensity true true +OutVolume true true +OutSurfaceTention false false + diff --git a/test/input/Systems/BPTI_TIP3/SingleRun/in.conf b/test/input/Systems/BPTI_TIP3/SingleRun/in.conf new file mode 100644 index 000000000..04a323ef7 --- /dev/null +++ b/test/input/Systems/BPTI_TIP3/SingleRun/in.conf @@ -0,0 +1,179 @@ +######################## +#Control file for GOMC_GCMC +######################## + +############################################################################ +# ========-------------------- INPUT --------------------------=========== +############################################################################ + +######################### +# enable, step (DO NOT MODIFY or the hybrid simulation and combine files may not work) +######################### +Restart True +Checkpoint false Output_data_restart.chk +#Lets us test GCMC and GEMC with one conf +ExpertMode True +#################################### +# kind {RESTART, RANDOM, INTSEED} (DO NOT MODIFY or the hybrid simulation and combine files may not work) +#################################### +PRNG INTSEED +Random_Seed 123 + +#################################### +# FORCE FIELD (DO NOT MODIFY or the hybrid simulation and combine files may not work) +#################################### +ParaTypeCHARMM true + +Parameters ../Base/GOMC_par_all36_prot.prm +Parameters ../Base/GOMC_toppar_water_ions_namd.str + +#################################### +# INPUT PDB FILES (DO NOT MODIFY or the hybrid simulation and combine files may not work) +#################################### +Coordinates 0 ../Base/BPTI_no_water_in_pore.pdb +Coordinates 1 ../Base/water_reservior_for_protein_cl_water_rev_1.pdb + +#################################### +# INPUT PSF FILES (DO NOT MODIFY or the hybrid simulation and combine files may not work) +#################################### +Structure 0 ../Base/BPTI_no_water_in_pore.psf +Structure 1 ../Base/water_reservior_for_protein_cl_water_rev_1.psf + +#################################### +# INPUT BINARY adn XSC FILES (DO NOT MODIFY or the hybrid simulation and combine files may not work) +#################################### + +binCoordinates 0 ../Base/namdOut_box_0.restart.coor +binVelocities 0 ../Base/namdOut_box_0.restart.vel +extendedSystem 0 ../Base/namdOut_box_0.restart.xsc + +binCoordinates 1 ../Base/namdOut_box_1.restart.coor +binVelocities 1 ../Base/namdOut_box_1.restart.vel +extendedSystem 1 ../Base/namdOut_box_1.restart.xsc + + + +############################################################################ +# =======--------------------- SYSTEM --------------------------=========== +############################################################################ +################################## +# ChemPots or Fugacities (DO NOT MODIFY or the hybrid simulation and combine files may not work) +################################## + + +############################# +# SIMULATION CONDITION +############################# +Temperature 298 +Potential SWITCH +Rswitch 10.0 +LRC false +Rcut 12 +RcutLow 1.0 +Exclude 1-4 + +############################# +# ELECTROSTATIC +############################# +Ewald true +ElectroStatic true +CachedFourier false +Tolerance 0.00001 +1-4scaling false + +############################### +# PRESSURE CALCULATION (DO NOT MODIFY or the hybrid simulation and combine files may not work) +################################ +PressureCalc true 1000 + +################################ +# STEPS (DO NOT MODIFY or the hybrid simulation and combine files may not work) +################################ +RunSteps 2000 +EqSteps 100 +AdjSteps 10 + + + +################################ +# MOVE FREQUENCY +################################ + + +SwapFreq 0.500 +DisFreq 0.200 +RotFreq 0.200 +RegrowthFreq 0.100 +IntraSwapFreq 0.000 +VolFreq 0.000 + +############################################################################ +# TARGETED SWAP (Dynamic subVolume) +############################################################################ +#SubVolumeBox 1 0 +#SubVolumeCenterList 1 146 676 +#SubVolumeDim 1 15 15 15 +#SubVolumeResidueKind 1 TIP3 +#SubVolumeRigidSwap 1 false + +################################ +# BOX DIMENSION #, X, Y, Z (DO NOT MODIFY or the hybrid simulation and combine files may not work) +################################ +CellBasisVector1 0 70.06 0.00 0.00 +CellBasisVector2 0 0.00 70.06 0.00 +CellBasisVector3 0 0.00 0.00 70.06 + +CellBasisVector1 1 30.0 0.00 0.00 +CellBasisVector2 1 0.00 30.0 0.00 +CellBasisVector3 1 0.00 0.00 30.0 + + + +############################## +# CBMC TRIALS +############################## +CBMC_First 16 +CBMC_Nth 8 +CBMC_Ang 50 +CBMC_Dih 50 + + +############################################################################ +# =======-------------------- OUTPUT (DO NOT MODIFY or the hybrid simulation and combine files may not work) --------------------------=========== +############################################################################ + + +########################## +# statistics filename add (DO NOT MODIFY or the hybrid simulation and combine files may not work) +########################## +OutputName SingleRun + +##################################### +# enable, frequency (DO NOT MODIFY or the hybrid simulation and combine files may not work) +##################################### +RestartFreq True 1000 +CheckpointFreq True 1000 +CoordinatesFreq True 100 +ConsoleFreq True 100 +BlockAverageFreq False 10 +HistogramFreq False 10 + +################################ +# OutHistSettings (DO NOT MODIFY or the hybrid simulation and combine files may not work) +################################ +DistName dis +HistName his +RunNumber 1 +RunLetter a +SampleFreq 100 + +################################## +# enable: blk avg., fluct. (DO NOT MODIFY or the hybrid simulation and combine files may not work) +################################## +OutEnergy true true +OutPressure true true +OutMolNum true true +OutDensity true true +OutVolume true true +OutSurfaceTention false false + diff --git a/test/input/Systems/BPTI_TIP3/SingleRun/in100.conf b/test/input/Systems/BPTI_TIP3/SingleRun/in100.conf new file mode 100644 index 000000000..9ee77232e --- /dev/null +++ b/test/input/Systems/BPTI_TIP3/SingleRun/in100.conf @@ -0,0 +1,179 @@ +######################## +#Control file for GOMC_GCMC +######################## + +############################################################################ +# ========-------------------- INPUT --------------------------=========== +############################################################################ + +######################### +# enable, step (DO NOT MODIFY or the hybrid simulation and combine files may not work) +######################### +Restart True +Checkpoint false Output_data_restart.chk +#Lets us test GCMC and GEMC with one conf +ExpertMode True +#################################### +# kind {RESTART, RANDOM, INTSEED} (DO NOT MODIFY or the hybrid simulation and combine files may not work) +#################################### +PRNG INTSEED +Random_Seed 123 + +#################################### +# FORCE FIELD (DO NOT MODIFY or the hybrid simulation and combine files may not work) +#################################### +ParaTypeCHARMM true + +Parameters ../Base/GOMC_par_all36_prot.prm +Parameters ../Base/GOMC_toppar_water_ions_namd.str + +#################################### +# INPUT PDB FILES (DO NOT MODIFY or the hybrid simulation and combine files may not work) +#################################### +Coordinates 0 ../Base/BPTI_no_water_in_pore.pdb +Coordinates 1 ../Base/water_reservior_for_protein_cl_water_rev_1.pdb + +#################################### +# INPUT PSF FILES (DO NOT MODIFY or the hybrid simulation and combine files may not work) +#################################### +Structure 0 ../Base/BPTI_no_water_in_pore.psf +Structure 1 ../Base/water_reservior_for_protein_cl_water_rev_1.psf + +#################################### +# INPUT BINARY adn XSC FILES (DO NOT MODIFY or the hybrid simulation and combine files may not work) +#################################### + +binCoordinates 0 ../Base/namdOut_box_0.restart.coor +binVelocities 0 ../Base/namdOut_box_0.restart.vel +extendedSystem 0 ../Base/namdOut_box_0.restart.xsc + +binCoordinates 1 ../Base/namdOut_box_1.restart.coor +binVelocities 1 ../Base/namdOut_box_1.restart.vel +extendedSystem 1 ../Base/namdOut_box_1.restart.xsc + + + +############################################################################ +# =======--------------------- SYSTEM --------------------------=========== +############################################################################ +################################## +# ChemPots or Fugacities (DO NOT MODIFY or the hybrid simulation and combine files may not work) +################################## + + +############################# +# SIMULATION CONDITION +############################# +Temperature 298 +Potential SWITCH +Rswitch 10.0 +LRC false +Rcut 12 +RcutLow 1.0 +Exclude 1-4 + +############################# +# ELECTROSTATIC +############################# +Ewald true +ElectroStatic true +CachedFourier false +Tolerance 0.00001 +1-4scaling false + +############################### +# PRESSURE CALCULATION (DO NOT MODIFY or the hybrid simulation and combine files may not work) +################################ +PressureCalc true 1000 + +################################ +# STEPS (DO NOT MODIFY or the hybrid simulation and combine files may not work) +################################ +RunSteps 1000 +EqSteps 100 +AdjSteps 10 + + + +################################ +# MOVE FREQUENCY +################################ + + +SwapFreq 0.500 +DisFreq 0.200 +RotFreq 0.200 +RegrowthFreq 0.100 +IntraSwapFreq 0.000 +VolFreq 0.000 + +############################################################################ +# TARGETED SWAP (Dynamic subVolume) +############################################################################ +#SubVolumeBox 1 0 +#SubVolumeCenterList 1 146 676 +#SubVolumeDim 1 15 15 15 +#SubVolumeResidueKind 1 TIP3 +#SubVolumeRigidSwap 1 false + +################################ +# BOX DIMENSION #, X, Y, Z (DO NOT MODIFY or the hybrid simulation and combine files may not work) +################################ +CellBasisVector1 0 70.06 0.00 0.00 +CellBasisVector2 0 0.00 70.06 0.00 +CellBasisVector3 0 0.00 0.00 70.06 + +CellBasisVector1 1 30.0 0.00 0.00 +CellBasisVector2 1 0.00 30.0 0.00 +CellBasisVector3 1 0.00 0.00 30.0 + + + +############################## +# CBMC TRIALS +############################## +CBMC_First 16 +CBMC_Nth 8 +CBMC_Ang 50 +CBMC_Dih 50 + + +############################################################################ +# =======-------------------- OUTPUT (DO NOT MODIFY or the hybrid simulation and combine files may not work) --------------------------=========== +############################################################################ + + +########################## +# statistics filename add (DO NOT MODIFY or the hybrid simulation and combine files may not work) +########################## +OutputName SingleRun + +##################################### +# enable, frequency (DO NOT MODIFY or the hybrid simulation and combine files may not work) +##################################### +RestartFreq True 1000 +CheckpointFreq True 1000 +CoordinatesFreq True 100 +ConsoleFreq True 100 +BlockAverageFreq False 10 +HistogramFreq False 10 + +################################ +# OutHistSettings (DO NOT MODIFY or the hybrid simulation and combine files may not work) +################################ +DistName dis +HistName his +RunNumber 1 +RunLetter a +SampleFreq 100 + +################################## +# enable: blk avg., fluct. (DO NOT MODIFY or the hybrid simulation and combine files may not work) +################################## +OutEnergy true true +OutPressure true true +OutMolNum true true +OutDensity true true +OutVolume true true +OutSurfaceTention false false + diff --git a/test/input/Systems/ISOPEN_NEOPEN/Base/in.conf b/test/input/Systems/ISOPEN_NEOPEN/Base/in.conf index 8bf17eddd..cbcedc4c3 100644 --- a/test/input/Systems/ISOPEN_NEOPEN/Base/in.conf +++ b/test/input/Systems/ISOPEN_NEOPEN/Base/in.conf @@ -16,6 +16,8 @@ ######################### # enable, step ######################### +#Lets us test GCMC and GEMC with one conf +ExpertMode True Restart false #################################### @@ -41,7 +43,7 @@ Coordinates 1 START_BOX_1.pdb # INPUT PSF FILES #################################### Structure 0 START_BOX_0.psf -Structure 1 START_BOX_1.psf +Structure 1 START_BOX_1.psf ############################################################################ @@ -84,8 +86,8 @@ AdjSteps 100 # MOVE FREQUENCY ################################ DisFreq 0.49 -RotFreq 0.10 -VolFreq 0.01 +RotFreq 0.11 +#VolFreq 0.01 SwapFreq 0.20 RegrowthFreq 0.10 MEMC-2Freq 0.10 @@ -112,6 +114,11 @@ CellBasisVector1 1 74.30 0.00 0.00 CellBasisVector2 1 0.00 74.30 0.00 CellBasisVector3 1 0.00 0.00 74.30 +#################################### +# Mol. Name Chem. Pot. +#################################### +ChemPot ISB -968 +ChemPot NEO -968 ############################## # CBMC TRIALS @@ -135,12 +142,20 @@ OutputName base # enable, frequency ##################################### CoordinatesFreq true 100 -DCDFreq true 100 +DCDFreq false 100 RestartFreq true 1000 +CheckpointFreq true 1000 ConsoleFreq false 1000 BlockAverageFreq false 1000 - +#################################### +# OutHistSettings +#################################### +DistName dis +HistName his +RunNumber 1 +RunLetter a +SampleFreq 10 ################################## # enable: blk avg., fluct. ################################## diff --git a/test/input/Systems/ISOPEN_NEOPEN/K_1/in.conf b/test/input/Systems/ISOPEN_NEOPEN/K_1/in.conf index 36b732790..7eb9035f5 100644 --- a/test/input/Systems/ISOPEN_NEOPEN/K_1/in.conf +++ b/test/input/Systems/ISOPEN_NEOPEN/K_1/in.conf @@ -16,6 +16,8 @@ ######################### # enable, step ######################### +#Lets us test GCMC and GEMC with one conf +ExpertMode True Restart true Checkpoint true ../Base/base_restart.chk @@ -38,13 +40,16 @@ Parameters ../Par_TraPPE_Alkanes_CHARMM.inp Coordinates 0 ../Base/base_BOX_0_restart.pdb Coordinates 1 ../Base/base_BOX_1_restart.pdb +binCoordinates 0 ../Base/base_BOX_0_restart.coor +binCoordinates 1 ../Base/base_BOX_1_restart.coor #################################### # INPUT PSF FILES #################################### Structure 0 ../Base/base_BOX_0_restart.psf Structure 1 ../Base/base_BOX_1_restart.psf - +extendedSystem 0 ../Base/base_BOX_0_restart.xsc +extendedSystem 1 ../Base/base_BOX_1_restart.xsc ############################################################################ # =======--------------------- SYSTEM --------------------------=========== ############################################################################ @@ -77,7 +82,7 @@ PressureCalc true 1000 ################################ # STEPS ################################ -InitStep 0 +#InitStep 0 RunSteps 1000 EqSteps 500 AdjSteps 100 @@ -86,12 +91,19 @@ AdjSteps 100 # MOVE FREQUENCY ################################ DisFreq 0.49 -RotFreq 0.10 -VolFreq 0.01 +RotFreq 0.11 +#VolFreq 0.01 SwapFreq 0.20 RegrowthFreq 0.10 MEMC-2Freq 0.10 - +#################################### +# OutHistSettings +#################################### +DistName dis +HistName his +RunNumber 1 +RunLetter a +SampleFreq 10 ############################### # MEMC PARAMETER ############################### @@ -115,6 +127,11 @@ SmallKindBackBone C1 C2 #CellBasisVector3 1 0.00 0.00 74.30 +#################################### +# Mol. Name Chem. Pot. +#################################### +ChemPot ISB -968 +ChemPot NEO -968 ############################## # CBMC TRIALS ############################## @@ -137,8 +154,9 @@ OutputName K_1 # enable, frequency ##################################### CoordinatesFreq true 100 -DCDFreq true 100 +DCDFreq false 100 RestartFreq true 1000 +CheckpointFreq true 1000 ConsoleFreq false 1000 BlockAverageFreq false 1000 diff --git a/test/input/Systems/ISOPEN_NEOPEN/K_N/in.conf b/test/input/Systems/ISOPEN_NEOPEN/K_N/in.conf index a03981dd1..008fe62fa 100644 --- a/test/input/Systems/ISOPEN_NEOPEN/K_N/in.conf +++ b/test/input/Systems/ISOPEN_NEOPEN/K_N/in.conf @@ -16,6 +16,8 @@ ######################### # enable, step ######################### +#Lets us test GCMC and GEMC with one conf +ExpertMode True Restart true Checkpoint true ../K_1/K_1_restart.chk @@ -38,13 +40,16 @@ Parameters ../Par_TraPPE_Alkanes_CHARMM.inp Coordinates 0 ../K_1/K_1_BOX_0_restart.pdb Coordinates 1 ../K_1/K_1_BOX_1_restart.pdb +binCoordinates 0 ../K_1/K_1_BOX_0_restart.coor +binCoordinates 1 ../K_1/K_1_BOX_1_restart.coor #################################### # INPUT PSF FILES #################################### Structure 0 ../K_1/K_1_BOX_0_restart.psf Structure 1 ../K_1/K_1_BOX_1_restart.psf - +extendedSystem 0 ../K_1/K_1_BOX_0_restart.xsc +extendedSystem 1 ../K_1/K_1_BOX_1_restart.xsc ############################################################################ # =======--------------------- SYSTEM --------------------------=========== ############################################################################ @@ -77,7 +82,7 @@ PressureCalc true 1000 ################################ # STEPS ################################ -InitStep 0 +#InitStep 0 RunSteps 1000 EqSteps 500 AdjSteps 100 @@ -86,12 +91,19 @@ AdjSteps 100 # MOVE FREQUENCY ################################ DisFreq 0.49 -RotFreq 0.10 -VolFreq 0.01 +RotFreq 0.11 +#VolFreq 0.01 SwapFreq 0.20 RegrowthFreq 0.10 MEMC-2Freq 0.10 - +#################################### +# OutHistSettings +#################################### +DistName dis +HistName his +RunNumber 1 +RunLetter a +SampleFreq 10 ############################### # MEMC PARAMETER ############################### @@ -115,6 +127,11 @@ SmallKindBackBone C1 C2 #CellBasisVector3 1 0.00 0.00 74.30 +#################################### +# Mol. Name Chem. Pot. +#################################### +ChemPot ISB -968 +ChemPot NEO -968 ############################## # CBMC TRIALS ############################## @@ -137,8 +154,9 @@ OutputName K_N # enable, frequency ##################################### CoordinatesFreq true 100 -DCDFreq true 100 +DCDFreq false 100 RestartFreq true 1000 +CheckpointFreq true 1000 ConsoleFreq false 1000 BlockAverageFreq false 1000 diff --git a/test/input/Systems/ISOPEN_NEOPEN/SingleRun/in.conf b/test/input/Systems/ISOPEN_NEOPEN/SingleRun/in.conf new file mode 100644 index 000000000..9df206938 --- /dev/null +++ b/test/input/Systems/ISOPEN_NEOPEN/SingleRun/in.conf @@ -0,0 +1,164 @@ +######################## +## Init File v2.0 +## +## IMPROVEMENTS +## - Compacts inputs into one line +## - Suggestion: edit inline with (insert key) +## +## To-Do +## (make editor + XML version) +######################## + +############################################################################ +# ========-------------------- INPUT --------------------------=========== +############################################################################ + +######################### +# enable, step +######################### +#Lets us test GCMC and GEMC with one conf +ExpertMode True +Restart false + +#################################### +# kind {RESTART, RANDOM, INTSEED} +#################################### +PRNG INTSEED +Random_Seed 450 + +#################################### +# FORCE FIELD +#################################### +ParaTypeCHARMM on +ParaTypeEXOTIC off +Parameters ../Par_TraPPE_Alkanes_CHARMM.inp + +#################################### +# INPUT PDB FILES +#################################### +Coordinates 0 ../Base/START_BOX_0.pdb +Coordinates 1 ../Base/START_BOX_1.pdb + +#################################### +# INPUT PSF FILES +#################################### +Structure 0 ../Base/START_BOX_0.psf +Structure 1 ../Base/START_BOX_1.psf +############################################################################ +# =======--------------------- SYSTEM --------------------------=========== +############################################################################ + +################################## +# GEMC TYPE (DEFULT IS NVT_GEMC) +################################## +GEMC NVT + +############################# +# SIMULATION CONDITION +############################# +Temperature 360.00 +Potential VDW +LRC true +Rcut 10 +Exclude 1-4 + +############################# +# ELECTROSTATIC +############################# +Ewald false +ElectroStatic false + +############################### +# PRESSURE CALCULATION +################################ +PressureCalc true 1000 + +################################ +# STEPS +################################ +RunSteps 3000 +EqSteps 500 +AdjSteps 100 + +################################ +# MOVE FREQUENCY +################################ +DisFreq 0.49 +RotFreq 0.11 +#VolFreq 0.01 +SwapFreq 0.20 +RegrowthFreq 0.10 +MEMC-2Freq 0.10 + +############################### +# MEMC PARAMETER +############################### +ExchangeVolumeDim 1.0 1.0 1.0 +ExchangeRatio 1 +ExchangeLargeKind NEO +ExchangeSmallKind ISB +LargeKindBackBone C1 C2 +SmallKindBackBone C1 C2 + + +################################ +# BOX DIMENSION #, X, Y, Z +################################ +CellBasisVector1 0 69.30 0.00 0.00 +CellBasisVector2 0 0.00 69.30 0.00 +CellBasisVector3 0 0.00 0.00 69.30 + +CellBasisVector1 1 74.30 0.00 0.00 +CellBasisVector2 1 0.00 74.30 0.00 +CellBasisVector3 1 0.00 0.00 74.30 + +#################################### +# Mol. Name Chem. Pot. +#################################### +ChemPot ISB -968 +ChemPot NEO -968 + +############################## +# CBMC TRIALS +############################## +CBMC_First 10 +CBMC_Nth 8 +CBMC_Ang 100 +CBMC_Dih 30 + + +############################################################################ +# =======-------------------- OUTPUT --------------------------=========== +############################################################################ + +########################## +# statistics filename add +########################## +OutputName SingleRun + +##################################### +# enable, frequency +##################################### +CoordinatesFreq true 100 +DCDFreq false 100 +RestartFreq true 1000 +CheckpointFreq true 1000 +ConsoleFreq false 1000 +BlockAverageFreq false 1000 + +#################################### +# OutHistSettings +#################################### +DistName dis +HistName his +RunNumber 1 +RunLetter a +SampleFreq 10 +################################## +# enable: blk avg., fluct. +################################## +OutEnergy true true +OutPressure true true +OutMolNum true true +OutDensity true true +OutVolume true true diff --git a/test/input/Systems/K_CHANNEL_TIP3/Base/GOMC_toppar_water_ions_namd.str b/test/input/Systems/K_CHANNEL_TIP3/Base/GOMC_toppar_water_ions_namd.str new file mode 100644 index 000000000..e937148e4 --- /dev/null +++ b/test/input/Systems/K_CHANNEL_TIP3/Base/GOMC_toppar_water_ions_namd.str @@ -0,0 +1,277 @@ +* Toplogy and parameter information for water and ions. +* + +!Testcase +!test_water_ions.inp + +! IMPORTANT NOTE: this file contains NBFixes between carboxylates and sodium, +! which will only apply if the main files containing carboxylate atom types +! have been read in first! + +!references +! +!TIP3P water model +! +!W.L. Jorgensen; J.Chandrasekhar; J.D. Madura; R.W. Impey; +!M.L. Klein; "Comparison of simple potential functions for +!simulating liquid water", J. Chem. Phys. 79 926-935 (1983). +! +!IONS +! +!Ions from Roux and coworkers +! +!Beglov, D. and Roux, B., Finite Representation of an Infinite +!Bulk System: Solvent Boundary Potential for Computer Simulations, +!Journal of Chemical Physics, 1994, 100: 9050-9063 +! +!ZINC +! +!Stote, R.H. and Karplus, M. Zinc Binding in Proteins and +!Solution: A Simple but Accurate Nonbonded Representation, PROTEINS: +!Structure, Function, and Genetics 23:12-31 (1995) + +!read rtf card append +* Topology for water and ions +* +!31 1 + +!MASS 1 HT 1.00800 H ! TIPS3P WATER HYDROGEN +!MASS 2 HX 1.00800 H ! hydroxide hydrogen +!MASS 3 OT 15.99940 O ! TIPS3P WATER OXYGEN +!MASS 4 OX 15.99940 O ! hydroxide oxygen +!MASS 5 LIT 6.94100 LI ! Lithium ion +!MASS 6 SOD 22.98977 NA ! Sodium Ion +!MASS 7 MG 24.30500 MG ! Magnesium Ion +!MASS 8 POT 39.09830 K ! Potassium Ion +!MASS 9 CAL 40.08000 CA ! Calcium Ion +!MASS 10 RUB 85.46780 RB ! Rubidium Ion +!MASS 11 CES 132.90545 CS ! Cesium Ion +!MASS 12 BAR 137.32700 BA ! Barium Ion +!MASS 13 ZN 65.37000 ZN ! zinc (II) cation +!MASS 14 CAD 112.41100 CD ! cadmium (II) cation +!MASS 15 CLA 35.45000 CL ! Chloride Ion + +!default first none last none + +!RESI TIP3 0.000 ! tip3p water model, generate using noangle nodihedral +!GROUP +!ATOM OH2 OT -0.834 +!ATOM H1 HT 0.417 +!ATOM H2 HT 0.417 +!BOND OH2 H1 OH2 H2 !H1 H2 ! the last bond is needed for shake +!ANGLE H1 OH2 H2 ! required +!DONOR H1 OH2 +!DONOR H2 OH2 +!ACCEPTOR OH2 +!PATCHING FIRS NONE LAST NONE + +!RESI TP3M 0.000 ! "mmff" water model, as an analog of tip3p +!GROUP +!ATOM OH2 OT -0.834 ! these charges are replaced by the mmff setup +!ATOM H1 HT 0.417 ! these charges are replaced by the mmff setup +!ATOM H2 HT 0.417 ! these charges are replaced by the mmff setup +!BOND OH2 H1 OH2 H2 ! omits the H1-H2 bond, which is needed for shake with tip3p +!ANGLE H1 OH2 H2 ! required +!DONOR H1 OH2 +!DONOR H2 OH2 +!ACCEPTOR OH2 +!PATCHING FIRS NONE LAST NONE + +!RESI OH -1.00 ! hydroxide ion by adm.jr. +!GROUP +!ATOM O1 OX -1.32 +!ATOM H1 HX 0.32 +!BOND O1 H1 +!DONOR H1 O1 +!ACCEPTOR O1 + +! Ion parameters from Benoit Roux and Coworkers +! As of 8/10 new NBFIX terms required +! +!RESI LIT 1.00 ! Lithium Ion +!GROUP +!ATOM LIT LIT 1.00 +!PATCHING FIRST NONE LAST NONE + +!RESI SOD 1.00 ! Sodium Ion +!GROUP +!ATOM SOD SOD 1.00 +!PATCHING FIRST NONE LAST NONE + +!RESI MG 2.00 ! Magnesium Ion +!GROUP +!ATOM MG MG 2.00 +!PATCHING FIRST NONE LAST NONE + +!RESI POT 1.00 ! Potassium Ion +!GROUP +!ATOM POT POT 1.00 +!PATCHING FIRST NONE LAST NONE + +!RESI CAL 2.00 ! Calcium Ion +!GROUP +!ATOM CAL CAL 2.00 +!PATCHING FIRST NONE LAST NONE + +!RESI RUB 1.00 ! Rubidium Ion +!GROUP +!ATOM RUB RUB 1.00 +!PATCHING FIRST NONE LAST NONE + +!RESI CES 1.00 ! Cesium Ion +!GROUP +!ATOM CES CES 1.00 +!PATCHING FIRST NONE LAST NONE + +!RESI BAR 2.00 ! Barium Ion +!GROUP +!ATOM BAR BAR 2.00 +!PATCHING FIRST NONE LAST NONE + +!RESI ZN2 2.00 ! Zinc (II) cation, Roland Stote +!GROUP +!ATOM ZN ZN 2.00 +!PATCHING FIRST NONE LAST NONE + +!RESI CD2 2.00 ! Cadmium (II) cation +!GROUP +!ATOM CD CAD 2.00 +!PATCHING FIRST NONE LAST NONE + +!RESI CLA -1.00 ! Chloride Ion +!GROUP +!ATOM CLA CLA -1.00 +!PATCHING FIRST NONE LAST NONE + +!END + +!read para card flex append +!* Parameters for water and ions +!* + +!ATOMS +!MASS 1 HT 1.00800 ! TIPS3P WATER HYDROGEN +!MASS 2 HX 1.00800 ! hydroxide hydrogen +!MASS 3 OT 15.99940 ! TIPS3P WATER OXYGEN +!MASS 4 OX 15.99940 ! hydroxide oxygen +!MASS 5 LIT 6.94100 ! Lithium ion +!MASS 6 SOD 22.98977 ! Sodium Ion +!MASS 7 MG 24.30500 ! Magnesium Ion +!MASS 8 POT 39.09830 ! Potassium Ion +!MASS 9 CAL 40.08000 ! Calcium Ion +!MASS 10 RUB 85.46780 ! Rubidium Ion +!MASS 11 CES 132.90545 ! Cesium Ion +!MASS 12 BAR 137.32700 ! Barium Ion +!MASS 13 ZN 65.37000 ! zinc (II) cation +!MASS 14 CAD 112.41100 ! cadmium (II) cation +!MASS 15 CLA 35.45000 ! Chloride Ion + +BONDS +! +!V(bond) = Kb(b - b0)**2 +! +!Kb: kcal/mole/A**2 +!b0: A +! +!atom type Kb b0 +! +HT HT 999999999999 1.5139 ! from TIPS3P geometry (for SHAKE w/PARAM) +HT OT 999999999999 0.9572 ! from TIPS3P geometry +OX HX 999999999999 0.9700 ! hydroxide ion + +ANGLES +! +!V(angle) = Ktheta(Theta - Theta0)**2 +! +!V(Urey-Bradley) = Kub(S - S0)**2 +! +!Ktheta: kcal/mole/rad**2 +!Theta0: degrees +!Kub: kcal/mole/A**2 (Urey-Bradley) +!S0: A +! +!atom types Ktheta Theta0 Kub S0 +! +HT OT HT 999999999999 104.52 ! FROM TIPS3P GEOMETRY + +DIHEDRALS +! +!V(dihedral) = Kchi(1 + cos(n(chi) - delta)) +! +!Kchi: kcal/mole +!n: multiplicity +!delta: degrees +! +!atom types Kchi n delta +! + + +! +!IMPROPER +! +!V(improper) = Kpsi(psi - psi0)**2 +! +!Kpsi: kcal/mole/rad**2 +!psi0: degrees +!note that the second column of numbers (0) is ignored +! +!atom types Kpsi psi0 +! + +NONBONDED + +!TIP3P LJ parameters +HT 0.0 -0.046 0.2245 +OT 0.0 -0.1521 1.7682 + +!for hydroxide +OX 0.000000 -0.120000 1.700000 ! ALLOW POL ION + ! JG 8/27/89 +HX 0.000000 -0.046000 0.224500 ! ALLOW PEP POL SUL ARO ALC + ! same as TIP3P hydrogen, adm jr., 7/20/89 + +!ions +LIT 0.0 -0.00233 1.2975 ! Lithium + ! From S Noskov, target ddG(Li-Na) was 23-26.0 kcal/mol (see JPC B, Lamoureux&Roux,2006) +SOD 0.0 -0.0469 1.41075 ! new CHARMM Sodium + ! ddG of -18.6 kcal/mol with K+ from S. Noskov +MG 0.0 -0.0150 1.18500 ! Magnesium + ! B. Roux dA = -441.65 +POT 0.0 -0.0870 1.76375 ! Potassium + ! D. Beglovd and B. Roux, dA=-82.36+2.8 = -79.56 kca/mol +CAL 0.0 -0.120 1.367 ! Calcium + ! S. Marchand and B. Roux, dA = -384.8 kcal/mol +RUB 0.0000 -0.15 1.90 ! Rubidium + ! delta A with respect to POT is +6.0 kcal/mol in bulk water +CES 0.0 -0.1900 2.100 ! Cesium + ! delta A with respect to POT is +12.0 kcal/mol +BAR 0.0 -0.150 1.890 ! Barium + ! B. Roux, dA = dA[calcium] + 64.2 kcal/mol +ZN 0.000000 -0.250000 1.090000 ! Zinc + ! RHS March 18, 1990 +CAD 0.000000 -0.120000 1.357000 ! Cadmium + ! S. Marchand and B. Roux, from delta delta G +CLA 0.0 -0.150 2.27 ! Chloride + ! D. Beglovd and B. Roux, dA=-83.87+4.46 = -79.40 kcal/mol + +NBFIX +! Emin Rmin +! (kcal/mol) (A) +SOD CLA -0.083875 3.731 ! From osmotic pressure calibration, J. Phys.Chem.Lett. 1:183-189 +POT CLA -0.114236 4.081 ! From osmotic pressure calibration, J. Phys.Chem.Lett. 1:183-189 +!END + +!read para card flex append +* NBFix between carboxylate and sodium +* + +! These NBFixes will only apply if the main files have been read in first!!! +!NBFIX +SOD OC -0.075020 3.190 ! For prot carboxylate groups +SOD OCL -0.075020 3.190 ! For lipid carboxylate groups +SOD OC2D2 -0.075020 3.190 ! For carb carboxylate groups +SOD OG2D2 -0.075020 3.190 ! For CGenFF carboxylate groups +!END + +!return + diff --git a/test/input/Systems/K_CHANNEL_TIP3/Base/forceSwap.conf b/test/input/Systems/K_CHANNEL_TIP3/Base/forceSwap.conf new file mode 100644 index 000000000..2c5163c5a --- /dev/null +++ b/test/input/Systems/K_CHANNEL_TIP3/Base/forceSwap.conf @@ -0,0 +1,179 @@ +######################## +#Control file for GOMC_GCMC +######################## + +############################################################################ +# ========-------------------- INPUT --------------------------=========== +############################################################################ + +######################### +# enable, step (DO NOT MODIFY or the hybrid simulation and combine files may not work) +######################### +Restart True +Checkpoint false Output_data_restart.chk +#Lets us test GCMC and GEMC with one conf +ExpertMode True +#################################### +# kind {RESTART, RANDOM, INTSEED} (DO NOT MODIFY or the hybrid simulation and combine files may not work) +#################################### +PRNG INTSEED +Random_Seed 123 + +#################################### +# FORCE FIELD (DO NOT MODIFY or the hybrid simulation and combine files may not work) +#################################### +ParaTypeCHARMM true + +Parameters ./par_all36m_prot.prm +Parameters ./par_all36_lipid.prm +Parameters ./GOMC_toppar_water_ions_namd.str +#################################### +# INPUT PDB FILES (DO NOT MODIFY or the hybrid simulation and combine files may not work) +#################################### +Coordinates 0 ./water_reservior_1_molecule.pdb +Coordinates 1 ./step5_input.pdb + +#################################### +# INPUT PSF FILES (DO NOT MODIFY or the hybrid simulation and combine files may not work) +#################################### +Structure 0 ../Base/water_reservior_1_molecule.psf +Structure 1 ../Base/step5_input.psf + +#################################### +# INPUT BINARY adn XSC FILES (DO NOT MODIFY or the hybrid simulation and combine files may not work) +#################################### + +binCoordinates 0 ../Base/water_reservior_1_molecule.coor +#binVelocities 0 ./namdOut_box_1.restart.vel +#extendedSystem 0 ./namdOut_box_1.restart.xsc + +binCoordinates 1 ../Base/step6.1_equilibration.restart.coor +#binVelocities 1 ../Base/step6.1_equilibration.restart.vel +#extendedSystem 1 ../Base/step6.1_equilibration.restart.xsc + + + + +############################################################################ +# =======--------------------- SYSTEM --------------------------=========== +############################################################################ +################################## +# ChemPots or Fugacities (DO NOT MODIFY or the hybrid simulation and combine files may not work) +################################## + + +############################# +# SIMULATION CONDITION +############################# +Temperature 298 +Potential SWITCH +Rswitch 10.0 +LRC false +Rcut 12 +RcutLow 1.0 +Exclude 1-4 + +############################# +# ELECTROSTATIC +############################# +Ewald false +ElectroStatic false +CachedFourier false +Tolerance 0.00001 +1-4scaling false + +############################### +# PRESSURE CALCULATION (DO NOT MODIFY or the hybrid simulation and combine files may not work) +################################ +PressureCalc true 1000 + +################################ +# STEPS (DO NOT MODIFY or the hybrid simulation and combine files may not work) +################################ +RunSteps 1000 +EqSteps 100 +AdjSteps 10 + + + +################################ +# MOVE FREQUENCY +################################ + + +SwapFreq 0.500 +DisFreq 0.200 +RotFreq 0.200 +RegrowthFreq 0.100 +IntraSwapFreq 0.000 +VolFreq 0.000 + +############################################################################ +# TARGETED SWAP (Dynamic subVolume) +############################################################################ +#SubVolumeBox 1 0 +#SubVolumeCenterList 1 146 676 +#SubVolumeDim 1 15 15 15 +#SubVolumeResidueKind 1 TIP3 +#SubVolumeRigidSwap 1 false + +################################ +# BOX DIMENSION #, X, Y, Z (DO NOT MODIFY or the hybrid simulation and combine files may not work) +################################ +CellBasisVector1 0 60.0 0.00 0.00 +CellBasisVector2 0 0.00 60.0 0.00 +CellBasisVector3 0 0.00 0.00 60.0 + +CellBasisVector1 1 80.2 0.00 0.00 +CellBasisVector2 1 0.00 80.2 0.00 +CellBasisVector3 1 0.00 0.00 132.2 + + +############################## +# CBMC TRIALS +############################## +CBMC_First 16 +CBMC_Nth 8 +CBMC_Ang 50 +CBMC_Dih 50 + + +############################################################################ +# =======-------------------- OUTPUT (DO NOT MODIFY or the hybrid simulation and combine files may not work) --------------------------=========== +############################################################################ + + +########################## +# statistics filename add (DO NOT MODIFY or the hybrid simulation and combine files may not work) +########################## +OutputName Base + +##################################### +# enable, frequency (DO NOT MODIFY or the hybrid simulation and combine files may not work) +##################################### +RestartFreq True 1000 +CheckpointFreq True 1000 +CoordinatesFreq True 100 +ConsoleFreq True 100 +BlockAverageFreq False 10 +HistogramFreq False 10 + +################################ +# OutHistSettings (DO NOT MODIFY or the hybrid simulation and combine files may not work) +################################ +DistName dis +HistName his +RunNumber 1 +RunLetter a +SampleFreq 100 + +################################## +# enable: blk avg., fluct. (DO NOT MODIFY or the hybrid simulation and combine files may not work) +################################## +OutEnergy true true +OutPressure true true +OutMolNum true true +OutDensity true true +OutVolume true true +OutSurfaceTention false false + diff --git a/test/input/Systems/K_CHANNEL_TIP3/Base/in.conf b/test/input/Systems/K_CHANNEL_TIP3/Base/in.conf new file mode 100644 index 000000000..adf0d6ba6 --- /dev/null +++ b/test/input/Systems/K_CHANNEL_TIP3/Base/in.conf @@ -0,0 +1,179 @@ +######################## +#Control file for GOMC_GCMC +######################## + +############################################################################ +# ========-------------------- INPUT --------------------------=========== +############################################################################ + +######################### +# enable, step (DO NOT MODIFY or the hybrid simulation and combine files may not work) +######################### +Restart True +Checkpoint false Output_data_restart.chk +#Lets us test GCMC and GEMC with one conf +ExpertMode True +#################################### +# kind {RESTART, RANDOM, INTSEED} (DO NOT MODIFY or the hybrid simulation and combine files may not work) +#################################### +PRNG INTSEED +Random_Seed 123 + +#################################### +# FORCE FIELD (DO NOT MODIFY or the hybrid simulation and combine files may not work) +#################################### +ParaTypeCHARMM true + +Parameters ./par_all36m_prot.prm +Parameters ./par_all36_lipid.prm +Parameters ./GOMC_toppar_water_ions_namd.str +#################################### +# INPUT PDB FILES (DO NOT MODIFY or the hybrid simulation and combine files may not work) +#################################### +Coordinates 0 ./water_reservior_for_protein_cl_water_rev_1.pdb +Coordinates 1 ./step5_input.pdb + +#################################### +# INPUT PSF FILES (DO NOT MODIFY or the hybrid simulation and combine files may not work) +#################################### +Structure 0 ./water_reservior_for_protein_cl_water_rev_1.psf +Structure 1 ./step5_input.psf + +#################################### +# INPUT BINARY adn XSC FILES (DO NOT MODIFY or the hybrid simulation and combine files may not work) +#################################### + +binCoordinates 0 ./namdOut_box_1.restart.coor +binVelocities 0 ./namdOut_box_1.restart.vel +extendedSystem 0 ./namdOut_box_1.restart.xsc + +binCoordinates 1 ./step6.1_equilibration.restart.coor +binVelocities 1 ./step6.1_equilibration.restart.vel +extendedSystem 1 ./step6.1_equilibration.restart.xsc + + + + +############################################################################ +# =======--------------------- SYSTEM --------------------------=========== +############################################################################ +################################## +# ChemPots or Fugacities (DO NOT MODIFY or the hybrid simulation and combine files may not work) +################################## + + +############################# +# SIMULATION CONDITION +############################# +Temperature 298 +Potential SWITCH +Rswitch 10.0 +LRC false +Rcut 12 +RcutLow 1.0 +Exclude 1-4 + +############################# +# ELECTROSTATIC +############################# +Ewald false +ElectroStatic false +CachedFourier false +Tolerance 0.00001 +1-4scaling false + +############################### +# PRESSURE CALCULATION (DO NOT MODIFY or the hybrid simulation and combine files may not work) +################################ +PressureCalc true 1000 + +################################ +# STEPS (DO NOT MODIFY or the hybrid simulation and combine files may not work) +################################ +RunSteps 1000 +EqSteps 100 +AdjSteps 10 + + + +################################ +# MOVE FREQUENCY +################################ + + +SwapFreq 0.500 +DisFreq 0.200 +RotFreq 0.200 +RegrowthFreq 0.100 +IntraSwapFreq 0.000 +VolFreq 0.000 + +############################################################################ +# TARGETED SWAP (Dynamic subVolume) +############################################################################ +#SubVolumeBox 1 0 +#SubVolumeCenterList 1 146 676 +#SubVolumeDim 1 15 15 15 +#SubVolumeResidueKind 1 TIP3 +#SubVolumeRigidSwap 1 false + +################################ +# BOX DIMENSION #, X, Y, Z (DO NOT MODIFY or the hybrid simulation and combine files may not work) +################################ +CellBasisVector1 0 60.0 0.00 0.00 +CellBasisVector2 0 0.00 60.0 0.00 +CellBasisVector3 0 0.00 0.00 60.0 + +CellBasisVector1 1 80.2 0.00 0.00 +CellBasisVector2 1 0.00 80.2 0.00 +CellBasisVector3 1 0.00 0.00 132.2 + + +############################## +# CBMC TRIALS +############################## +CBMC_First 16 +CBMC_Nth 8 +CBMC_Ang 50 +CBMC_Dih 50 + + +############################################################################ +# =======-------------------- OUTPUT (DO NOT MODIFY or the hybrid simulation and combine files may not work) --------------------------=========== +############################################################################ + + +########################## +# statistics filename add (DO NOT MODIFY or the hybrid simulation and combine files may not work) +########################## +OutputName Base + +##################################### +# enable, frequency (DO NOT MODIFY or the hybrid simulation and combine files may not work) +##################################### +RestartFreq True 1000 +CheckpointFreq True 1000 +CoordinatesFreq True 100 +ConsoleFreq True 100 +BlockAverageFreq False 10 +HistogramFreq False 10 + +################################ +# OutHistSettings (DO NOT MODIFY or the hybrid simulation and combine files may not work) +################################ +DistName dis +HistName his +RunNumber 1 +RunLetter a +SampleFreq 100 + +################################## +# enable: blk avg., fluct. (DO NOT MODIFY or the hybrid simulation and combine files may not work) +################################## +OutEnergy true true +OutPressure true true +OutMolNum true true +OutDensity true true +OutVolume true true +OutSurfaceTention false false + diff --git a/test/input/Systems/K_CHANNEL_TIP3/Base/namdOut_box_1.restart.coor b/test/input/Systems/K_CHANNEL_TIP3/Base/namdOut_box_1.restart.coor new file mode 100644 index 000000000..c6475d4df Binary files /dev/null and b/test/input/Systems/K_CHANNEL_TIP3/Base/namdOut_box_1.restart.coor differ diff --git a/test/input/Systems/K_CHANNEL_TIP3/Base/namdOut_box_1.restart.vel b/test/input/Systems/K_CHANNEL_TIP3/Base/namdOut_box_1.restart.vel new file mode 100644 index 000000000..e8cf505f5 Binary files /dev/null and b/test/input/Systems/K_CHANNEL_TIP3/Base/namdOut_box_1.restart.vel differ diff --git a/test/input/Systems/K_CHANNEL_TIP3/Base/namdOut_box_1.restart.xsc b/test/input/Systems/K_CHANNEL_TIP3/Base/namdOut_box_1.restart.xsc new file mode 100644 index 000000000..a83f3c14c --- /dev/null +++ b/test/input/Systems/K_CHANNEL_TIP3/Base/namdOut_box_1.restart.xsc @@ -0,0 +1,3 @@ +# NAMD extended system configuration restart file +#$LABELS step a_x a_y a_z b_x b_y b_z c_x c_y c_z o_x o_y o_z +2000 30 0 0 0 30 0 0 0 30 15 15 15 diff --git a/test/input/Systems/K_CHANNEL_TIP3/Base/par_all36_lipid.prm b/test/input/Systems/K_CHANNEL_TIP3/Base/par_all36_lipid.prm new file mode 100644 index 000000000..d3987e154 --- /dev/null +++ b/test/input/Systems/K_CHANNEL_TIP3/Base/par_all36_lipid.prm @@ -0,0 +1,532 @@ +* \\\\\\\ CHARMM36 All-Hydrogen Lipid Parameter File /////// +* All comments and questions should be submitted to the +* parameter forum at the CHARMM website: www.charmm.org +* + +!references +! +!Jeffery B. Klauda, Richard M. Venable, J. Alfredo Freites, Joseph +!W. O'Connor, Douglas J. Tobias, Carlos Mondragon-Ramirez, Igor +!Vorobyov, Alexander D. MacKerell, Jr. and Richard W. Pastor "Update of +!the CHARMM All-Atom Additive Force Field for Lipids: Validation on Six +!Lipid Types" J. Phys. Chem. B 2010, 114, 7830-7843 +! +! PUFA Modifications +!Jeffery B. Klauda, Viviana Monje, Taehoon Kim, and Wonpil Im. "Improving +!the CHARMM Force Field for Polyunsaturated Fatty Acid Chains" J. Phys. Chem. B. +!2012 ASAP http://dx.doi.org/10.1021/jp304056p + +!ATOMS +!MASS -1 HL 1.00800 ! polar H (equivalent to protein H) +!MASS -1 HCL 1.00800 ! charged H for PE (equivalent to protein HC) +!MASS -1 HOL 1.00800 ! Nucleic acid phosphate hydroxyl proton +!MASS -1 HAL1 1.00800 ! alphatic proton +!MASS -1 HAL2 1.00800 ! alphatic proton +!MASS -1 HAL3 1.00800 ! alphatic proton +!MASS -1 HEL1 1.00800 ! for alkene; RHC=CR +!MASS -1 HEL2 1.00800 ! for alkene; H2C=CR +!MASS -1 HBL 1.00800 ! POPS SER backbone H +!MASS -1 CL 12.01100 ! carbonyl C (acetic acid/methyl acetate) +!MASS -1 CTL1 12.01100 ! sp3 carbon with 1 H (-CH1-) +!MASS -1 CTL2 12.01100 ! carbon of methylene group (-CH2-) +!MASS -1 CTL3 12.01100 ! carbon of methyl group (-CH3) +!MASS -1 CTL5 12.01100 ! carbon of methyl group (-CH3) for tetramethylammonium +!MASS -1 CEL1 12.01100 ! for alkene; RHC=CR +!MASS -1 CEL2 12.01100 ! for alkene; H2C=CR +!MASS -1 CCL 12.01100 ! for POPS +!MASS -1 NTL 14.00700 ! ammonium nitrogen +!MASS -1 NH3L 14.00700 ! nitrogen phosphatidylethanolamine +!MASS -1 OBL 15.99940 ! acetic acid carboxyl oxygen (e. to protein OB) +!MASS -1 OCL 15.99940 ! acetate oxygen +!MASS -1 OSL 15.99940 ! ester oxygen +!MASS -1 O2L 15.99940 ! Nucleic acid =O in phosphate or sulfate +!MASS -1 OHL 15.99940 ! Nucleic acid phosphate hydroxyl oxygen +!MASS -1 OSLP 15.99940 ! Phosphate oxygen, to avoid conflict with methylacetate type O +!MASS -1 PL 30.97400 ! phosphorus +!MASS -1 SL 32.06000 ! Sulfate sulfur +!MASS -1 CRL1 12.01100 ! sp3 carbon with 1 H on a ring (-CH1-) for sterols +!MASS -1 CRL2 12.01100 ! carbon of methylene group on a ring (-CH2-) for sterols + +BONDS +! +!V(bond) = Kb(b - b0)**2 +! +!Kb: kcal/mole/A**2 +!b0: A +! +!atom type Kb b0 +! +CTL3 CL 200.0 1.522 ! methyl acetate +CTL2 CL 200.0 1.522 ! methyl acetate +CTL1 CL 200.0 1.522 ! methyl acetate +CTL1 CCL 200.0 1.522 ! for POPS +OBL CL 750.0 1.220 ! methyl acetate +OCL CL 525.0 1.260 ! acetate, protein +OCL CCL 525.0 1.260 ! for POPS +OSL CL 150.0 1.334 ! methyl acetate +OSLP CL 150.0 1.334 ! methyl acetate +OHL CL 230.0 1.40 ! methyl acetate +HOL OHL 545.0 0.960 ! acetic acid +CTL1 HAL1 309.00 1.111 ! alkanes, 3/92 +CTL1 HBL 330.00 1.080 ! for POPS +CTL2 HAL2 309.00 1.111 ! alkanes, 4/98 +CTL3 HAL3 322.00 1.111 ! alkanes, 4/98 +CTL3 OSL 340.0 1.43 ! phosphate +CTL2 OSL 340.0 1.43 ! phosphate +CTL1 OSL 340.0 1.43 ! phosphate +CTL3 OSLP 340.0 1.43 ! +CTL2 OSLP 340.0 1.43 ! +CTL1 OSLP 340.0 1.43 ! +OSL PL 270.0 1.60 ! phosphate +OSLP PL 270.0 1.60 ! +O2L PL 580.0 1.48 ! phosphate +OHL PL 237.0 1.59 ! phosphate +NH3L HCL 410.0 1.04 ! ethanolamine +NH3L CTL1 200.0 1.48 ! for POPS +NH3L CTL2 261.0 1.51 ! ethanolamine +NTL CTL2 215.00 1.51 ! tetramethylammonium +NTL CTL5 215.00 1.51 ! tetramethylammonium +CTL5 HL 300.00 1.08 ! tetramethylammonium +CTL2 HL 300.00 1.08 ! tetramethylammonium +CTL1 CTL1 222.500 1.500 ! alkanes, 3/92 +CTL1 CTL2 222.500 1.538 ! alkanes, 3/92 +CTL1 CTL3 222.500 1.538 ! alkanes, 3/92 +CTL2 CTL2 222.500 1.530 ! alkanes, 3/92 +CTL2 CTL3 222.500 1.528 ! alkanes, 3/92 +CTL3 CTL3 222.500 1.530 ! alkanes, 3/92 +OHL CTL1 428.0 1.420 ! glycerol +OHL CTL2 428.0 1.420 ! glycerol +OHL CTL3 428.0 1.420 ! glycerol +SL O2L 540.0 1.448 ! methylsulfate +SL OSL 250.0 1.575 ! methylsulfate +CEL2 CEL2 510.000 1.330 ! ethene yin,adm jr., 12/95 +HEL2 CEL2 365.000 1.100 ! propene; from ethene, yin,adm jr., 12/95 +CEL1 CTL3 383.000 1.504 ! butene, yin,adm jr., 12/95 +CEL1 CEL2 500.000 1.342 ! propene, yin,adm jr., 12/95 +HEL1 CEL1 360.500 1.100 ! propene, yin,adm jr., 12/95 +CEL1 CTL2 365.000 1.502 ! butene; from propene, yin,adm jr., 12/95 +CEL1 CEL1 440.000 1.340 ! butene, yin,adm jr., 12/95 + +ANGLES +! +!V(angle) = Ktheta(Theta - Theta0)**2 +! +!V(Urey-Bradley) = Kub(S - S0)**2 +! +!Ktheta: kcal/mole/rad**2 +!Theta0: degrees +!Kub: kcal/mole/A**2 (Urey-Bradley) +!S0: A +! +!atom types Ktheta Theta0 Kub S0 +! +! +OBL CL CTL3 70.0 125.0 20.0 2.442 ! methyl acetate +OBL CL CTL2 70.0 125.0 20.0 2.442 ! methyl acetate +OBL CL CTL1 70.0 125.0 20.0 2.442 ! methyl acetate +OSL CL OBL 90.0 125.9 160.0 2.2576 ! acetic acid +CL OSL CTL1 40.0 109.6 30.0 2.2651 ! methyl acetate +CL OSL CTL2 40.0 109.6 30.0 2.2651 ! methyl acetate +CL OSL CTL3 40.0 109.6 30.0 2.2651 ! methyl acetate +HAL2 CTL2 CL 33.00 109.50 30.00 2.163 ! methyl acetate +HAL3 CTL3 CL 33.00 109.50 30.00 2.163 ! methyl acetate +CTL2 CTL2 CL 52.0 108.00 ! alkane +CTL2 CTL1 CCL 52.0 108.00 ! for POPS +CTL3 CTL2 CL 52.0 108.00 ! alkane +OSL CL CTL3 55.0 109.0 20.00 2.3260 ! methyl acetate +OSL CL CTL2 55.0 109.0 20.00 2.3260 ! methyl acetate +OSL CL CTL1 55.0 109.0 20.00 2.3260 ! methyl acetate +OHL CL OBL 50.0 123.0 210.0 2.2620 ! acetic acid +OCL CL CTL2 40.0 118.0 50.0 2.3880 ! acetate +OCL CL CTL3 40.0 118.0 50.0 2.3880 ! acetate +OCL CL OCL 100.0 124.0 70.0 2.2250 ! acetate +OCL CCL OCL 100.0 124.0 70.0 2.2250 ! for POPS +OCL CCL CTL1 40.0 118.0 50.0 2.3880 ! for POPS +OHL CL CTL3 55.0 110.50 ! acetic acid +OHL CL CTL2 55.0 110.50 ! acetic acid +HOL OHL CL 55.0 115.0 ! acetic acid +OSL CTL1 CTL1 75.700 110.10 ! acetic acid, PIP +OSL CTL1 CTL2 75.700 110.10 ! acetic acid +OSL CTL1 CTL3 75.700 110.10 ! acetic acid +OSL CTL2 CTL1 75.700 110.10 ! acetic acid +OSL CTL2 CTL2 75.700 110.10 ! acetic acid +OSL CTL2 CTL3 75.700 110.10 ! acetic acid +OSLP CTL1 CTL1 75.700 110.10 ! acetic acid, PIP +OSLP CTL1 CTL2 75.700 110.10 ! acetic acid +OSLP CTL1 CTL3 75.700 110.10 ! acetic acid +OSLP CTL2 CTL1 75.700 110.10 ! acetic acid +OSLP CTL2 CTL2 75.700 110.10 ! acetic acid +OSLP CTL2 CTL3 75.700 110.10 ! acetic acid +HAL2 CTL2 HAL2 35.500 109.00 5.40 1.80200 ! alkane, 3/92 +HAL3 CTL3 HAL3 35.500 108.40 5.40 1.80200 ! alkane, 3/92 +HAL1 CTL1 OSL 60.0 109.5 ! phosphate +HAL2 CTL2 OSL 60.0 109.5 ! phosphate +HAL3 CTL3 OSL 60.0 109.5 ! phosphate +HAL1 CTL1 OSLP 60.0 109.5 ! phosphate +HAL2 CTL2 OSLP 60.0 109.5 ! phosphate +HAL3 CTL3 OSLP 60.0 109.5 ! phosphate +CTL1 OSL PL 20.0 120.0 35.0 2.33 ! phosphate, PIP +CTL2 OSL PL 20.0 120.0 35.0 2.33 ! phosphate +CTL3 OSL PL 20.0 120.0 35.0 2.33 ! phosphate +CTL1 OSLP PL 20.0 120.0 35.0 2.33 ! phosphate, PIP +CTL2 OSLP PL 20.0 120.0 35.0 2.33 ! phosphate +CTL3 OSLP PL 20.0 120.0 35.0 2.33 ! phosphate +HOL OHL PL 30.0 115.0 40.0 2.30 ! phosphate +OSL PL OSL 80.0 104.3 ! phosphate +OSL PL O2L 98.9 111.6 ! phosphate +OSL PL OHL 48.1 108.0 ! phosphate +OSLP PL OSLP 80.0 104.3 ! phosphate +OSLP PL O2L 98.9 111.6 ! phosphate +OSLP PL OHL 48.1 108.0 ! phosphate +O2L PL O2L 120.0 120.0 ! phosphate +O2L PL OHL 98.9 108.23 ! phosphate +NTL CTL2 HL 40.0 109.5 27. 2.13 ! tetramethylammonium +NTL CTL5 HL 40.0 109.5 27. 2.13 ! tetramethylammonium +HL CTL2 HL 24.0 109.50 28. 1.767 ! tetramethylammonium +HL CTL5 HL 24.0 109.50 28. 1.767 ! tetramethylammonium +CTL2 NTL CTL2 60.0 109.5 26. 2.466 ! tetraethylammonium, from CTL5 NTL CTL2 +CTL5 NTL CTL2 60.0 109.5 26. 2.466 ! tetramethylammonium +CTL5 NTL CTL5 60.0 109.5 26. 2.466 ! tetramethylammonium +HL CTL2 CTL2 33.430 110.10 22.53 2.179 ! alkane +HL CTL2 CTL3 33.430 110.10 22.53 2.179 ! alkane +HAL1 CTL1 CTL1 34.500 110.10 22.53 2.179 ! alkane, 3/92 +HAL1 CTL1 CTL2 34.500 110.10 22.53 2.179 ! alkane, 3/92 +HAL1 CTL1 CTL3 34.500 110.10 22.53 2.179 ! alkane, 3/92 +HAL2 CTL2 CTL1 26.500 110.10 22.53 2.179 ! alkane, 4/98 +HAL2 CTL2 CTL2 26.500 110.10 22.53 2.179 ! alkane, 4/98 +HAL2 CTL2 CTL3 34.600 110.10 22.53 2.179 ! alkane, 4/98 +HAL3 CTL3 CTL1 33.430 110.10 22.53 2.179 ! alkane, 4/98 +HAL3 CTL3 CTL2 34.600 110.10 22.53 2.179 ! alkane, 4/98 +HAL3 CTL3 CTL3 37.500 110.10 22.53 2.179 ! alkane, 4/98 +HBL CTL1 CCL 50.000 109.50 ! for POPS +HBL CTL1 CTL2 35.000 111.00 ! for POPS +NTL CTL2 CTL2 67.7 115.00 ! tetramethylammonium +NTL CTL2 CTL3 67.7 115.00 ! tetramethylammonium +HCL NH3L CTL2 33.0 109.50 4.00 2.056 ! ethanolamine +HCL NH3L CTL1 30.0 109.50 20.00 2.074 ! for POPS +HCL NH3L HCL 41.0 109.50 ! ethanolamine +NH3L CTL2 CTL2 67.7 110.00 ! ethanolamine +NH3L CTL2 HAL2 45.0 107.50 35.00 2.0836 ! ethanolamine +CTL1 CTL1 CTL1 53.350 111.00 8.00 2.561 ! alkane, 3/92 +NH3L CTL1 CCL 43.7 110.00 ! for POPS +NH3L CTL1 CTL2 67.7 110.00 ! for POPS +NH3L CTL1 HBL 51.5 107.50 ! for POPS +CTL1 CTL1 CTL2 58.350 113.50 11.16 2.561 ! glycerol +CTL1 CTL1 CTL3 53.350 108.50 8.00 2.561 ! alkane, 3/92 +CTL1 CTL2 CTL1 58.350 113.50 11.16 2.561 ! glycerol +CTL1 CTL2 CTL2 58.350 113.50 11.16 2.561 ! glycerol +CTL1 CTL2 CTL3 58.350 113.50 11.16 2.561 ! glycerol +CTL2 CTL1 CTL2 58.350 113.50 11.16 2.561 ! glycerol +CTL2 CTL1 CTL3 58.350 113.50 11.16 2.561 ! glycerol +CTL2 CTL2 CTL2 58.350 113.60 11.16 2.561 ! alkane, 3/92 +CTL2 CTL2 CTL3 58.000 115.00 8.00 2.561 ! alkane, 3/92 +CTL3 CTL1 CTL3 58.350 113.50 11.16 2.561 ! glycerol +HOL OHL CTL1 57.500 106.00 ! glycerol +HOL OHL CTL2 57.500 106.00 ! glycerol +HOL OHL CTL3 57.500 106.00 ! glycerol +OHL CTL1 CTL1 75.700 110.10 ! glycerol, PIP +OHL CTL1 CTL2 75.700 110.10 ! glycerol +OHL CTL2 CTL1 75.700 110.10 ! glycerol +OHL CTL2 CTL2 75.700 110.10 ! glycerol +OHL CTL2 CTL3 75.700 110.10 ! glycerol +OHL CTL1 HAL1 45.900 108.89 ! glycerol +OHL CTL2 HAL2 45.900 108.89 ! glycerol +OHL CTL3 HAL3 45.900 108.89 ! glycerol +O2L SL O2L 130.0 109.47 35.0 2.45 ! methylsulfate +O2L SL OSL 85.0 98.0 ! methylsulfate +CTL2 OSL SL 15.0 109.0 27.00 1.90 ! methylsulfate +CTL3 OSL SL 15.0 109.0 27.00 1.90 ! methylsulfate +CEL1 CEL1 CTL2 48.00 123.50 ! from 2-butene, yin,adm jr., 12/95 +CEL1 CEL1 CTL3 48.00 123.50 ! 2-butene, yin,adm jr., 12/95 +CEL2 CEL1 CTL2 48.00 126.00 ! 1-butene; from propene, yin,adm jr., 12/95 +CEL2 CEL1 CTL3 47.00 125.20 ! propene, yin,adm jr., 12/95 +HEL1 CEL1 CEL1 52.00 119.50 ! 2-butene, yin,adm jr., 12/95 +HEL1 CEL1 CEL2 42.00 118.00 ! propene, yin,adm jr., 12/95 +HEL1 CEL1 CTL2 40.00 116.00 ! 1-butene; from propene, yin,adm jr., 12/95 +HEL1 CEL1 CTL3 22.00 117.00 ! propene, yin,adm jr., 12/95 +HEL2 CEL2 CEL1 45.00 120.50 ! propene, yin,adm jr., 12/95 +HEL2 CEL2 CEL2 55.50 120.50 ! ethene, yin,adm jr., 12/95 +HEL2 CEL2 HEL2 19.00 119.00 ! propene, yin,adm jr., 12/95 +CEL1 CTL2 CTL2 32.00 112.20 ! 1-butene; from propene, yin,adm jr., 12/95 +CEL1 CTL2 CTL3 32.00 112.20 ! 1-butene; from propene, yin,adm jr., 12/95 +HAL2 CTL2 CEL1 45.00 111.50 ! 1-butene; from propene, yin,adm jr., 12/95 +HAL3 CTL3 CEL1 42.00 111.50 ! 2-butene, yin,adm jr., 12/95 +CEL1 CTL2 CEL1 30.0 114.0 ! 1,4-dipentene, adm jr., 2/00 + +DIHEDRALS +! +!V(dihedral) = Kchi(1 + cos(n(chi) - delta)) +! +!Kchi: kcal/mole +!n: multiplicity +!delta: degrees +! +!atom types Kchi n delta +! +X CTL1 OHL X 0.14 3 0.00 ! glycerol +X CTL2 OHL X 0.14 3 0.00 ! glycerol +X CTL3 OHL X 0.14 3 0.00 ! glycerol +OCL CCL CTL1 NH3L 3.20 2 180.00 ! for POPS +OBL CL CTL2 HAL2 0.00 6 180.00 ! acetic acid +OBL CL CTL3 HAL3 0.00 6 180.00 ! acetic acid +OSL CL CTL2 HAL2 0.00 6 180.00 ! acetic acid +OSL CL CTL3 HAL3 0.00 6 180.00 ! acetic acid +OSLP CL CTL2 HAL2 0.00 6 180.00 ! acetic acid +OSLP CL CTL3 HAL3 0.00 6 180.00 ! acetic acid +OBL CL OSL CTL1 0.965 1 180.00 ! methyl acetate +OBL CL OSL CTL1 3.85 2 180.00 ! methyl acetate +OBL CL OSL CTL2 0.965 1 180.00 ! methyl acetate +OBL CL OSL CTL2 3.85 2 180.00 ! methyl acetate +OBL CL OSL CTL3 0.965 1 180.00 ! methyl acetate +OBL CL OSL CTL3 3.85 2 180.00 ! methyl acetate +X CL OSL X 2.05 2 180.00 ! methyl acetate +X CTL2 CL X 0.05 6 180.00 ! methyl acetate +X CTL3 CL X 0.05 6 180.00 ! methyl acetate +X CL OHL X 2.05 2 180.00 ! acetic acid +X CTL1 CCL X 0.05 6 180.00 ! for POPS +HAL2 CTL2 CL OHL 0.00 6 180.00 +HAL3 CTL3 CL OHL 0.00 6 180.00 +PL OSLP CTL2 CTL1 0.407 2 0.00 ! Phos-gly, 8/05 +PL OSLP CTL2 CTL1 0.241 1 180.00 ! Phos-gly, 8/05 +PL OSLP CTL2 CTL2 0.407 2 0.00 ! Phos-gly, 8/05 +PL OSLP CTL2 CTL2 0.241 1 180.00 ! Phos-gly, 8/05 +OSL PL OSL CTL1 1.20 1 180.00 ! phosphate, new NA, 4/98, adm jr., PIP +OSL PL OSL CTL1 0.10 2 180.00 ! phosphate, new NA, 4/98, adm jr., PIP +OSL PL OSL CTL1 0.10 3 180.00 ! phosphate, new NA, 4/98, adm jr., PIP +OSLP PL OSLP CTL1 1.20 1 180.00 ! phosphate, new NA, 4/98, adm jr., PIP +OSLP PL OSLP CTL1 0.10 2 180.00 ! phosphate, new NA, 4/98, adm jr., PIP +OSLP PL OSLP CTL1 0.10 3 180.00 ! phosphate, new NA, 4/98, adm jr., PIP +OSLP PL OSLP CTL2 1.20 1 180.00 ! phosphate, new NA, 4/98, adm jr. +OSLP PL OSLP CTL2 0.10 2 180.00 ! phosphate, new NA, 4/98, adm jr. +OSLP PL OSLP CTL2 0.10 3 180.00 ! phosphate, new NA, 4/98, adm jr. +O2L PL OSLP CTL2 0.10 3 0.00 ! phosphate, new NA, 4/98, adm jr. +O2L PL OSL CTL2 0.10 3 0.00 ! phosphate, new NA, 4/98, adm jr. +OSLP PL OSLP CTL3 1.20 1 180.00 ! phosphate, new NA, 4/98, adm jr. +OSLP PL OSLP CTL3 0.10 2 180.00 ! phosphate, new NA, 4/98, adm jr. +OSLP PL OSLP CTL3 0.10 3 180.00 ! phosphate, new NA, 4/98, adm jr. +O2L PL OSLP CTL1 0.10 3 0.00 ! phosphate, new NA, 4/98, adm jr., PIP +O2L PL OSL CTL1 0.10 3 0.00 ! phosphate, new NA, 4/98, adm jr., PIP +O2L PL OSLP CTL3 0.10 3 0.00 ! phosphate, new NA, 4/98, adm jr. +O2L PL OSL CTL3 0.10 3 0.00 ! phosphate, new NA, 4/98, adm jr. +OHL PL OSL CTL1 0.95 2 0.00 ! terminal phosphate, PIP +OHL PL OSL CTL1 0.50 3 0.00 ! terminal phosphate, PIP +OHL PL OSL CTL2 0.95 2 0.00 ! terminal phosphate +OHL PL OSL CTL2 0.50 3 0.00 ! terminal phosphate +OHL PL OSL CTL3 0.95 2 0.00 ! terminal phosphate +OHL PL OSL CTL3 0.50 3 0.00 ! terminal phosphate +OHL PL OSLP CTL2 0.95 2 0.00 ! terminal phosphate +OHL PL OSLP CTL2 0.50 3 0.00 ! terminal phosphate +OHL PL OSLP CTL3 0.95 2 0.00 ! terminal phosphate +OHL PL OSLP CTL3 0.50 3 0.00 ! terminal phosphate +X OHL PL X 0.30 3 0.00 ! terminal phosphate +X CTL1 OSL X 0.00 3 0.00 ! phosphate, new NA, 4/98, adm jr. +X CTL2 OSL X 0.00 3 0.00 ! phosphate, new NA, 4/98, adm jr. +X CTL3 OSL X 0.00 3 0.00 ! phosphate, new NA, 4/98, adm jr. +X CTL1 OSLP X 0.00 3 0.00 ! phosphate, new NA, 4/98, adm jr. +X CTL2 OSLP X 0.00 3 0.00 ! phosphate, new NA, 4/98, adm jr. +X CTL3 OSLP X 0.00 3 0.00 ! phosphate, new NA, 4/98, adm jr. +CTL1 CTL2 CL OSL -0.15 1 180.00 ! methyl propionate, 12/92 +CTL1 CTL2 CL OSL 0.53 2 180.00 ! methyl propionate, 12/92 +CTL2 CTL2 CL OSL 0.000 6 0.00 ! glycerol & propl ester, 6/07 +CTL2 CTL2 CL OSL 0.030 3 180.00 ! glycerol & propl ester, 6/07 +CTL2 CTL2 CL OSL 0.432 2 180.00 ! glycerol & propl ester, 6/07 +CTL2 CTL2 CL OSL 0.332 1 0.00 ! glycerol & propl ester, 6/07 +CTL3 CTL2 CL OSL 0.000 6 0.00 ! glycerol & propl ester, 6/07 +CTL3 CTL2 CL OSL 0.030 3 180.00 ! glycerol & propl ester, 6/07 +CTL3 CTL2 CL OSL 0.432 2 180.00 ! glycerol & propl ester, 6/07 +CTL3 CTL2 CL OSL 0.332 1 0.00 ! glycerol & propl ester, 6/07 +CTL3 CTL2 CTL2 CL 0.000 5 180.00 ! propyl ester, 6/07 +CTL3 CTL2 CTL2 CL 0.317 3 180.00 ! propyl ester, 6/07 +CTL3 CTL2 CTL2 CL 0.557 2 0.00 ! propyl ester, 6/07 +CTL3 CTL2 CTL2 CL 0.753 1 0.00 ! propyl ester, 6/07 +CTL2 CTL2 CTL2 CL 0.000 5 180.00 ! propyl ester, 6/07 +CTL2 CTL2 CTL2 CL 0.317 3 180.00 ! propyl ester, 6/07 +CTL2 CTL2 CTL2 CL 0.557 2 0.00 ! propyl ester, 6/07 +CTL2 CTL2 CTL2 CL 0.753 1 0.00 ! propyl ester, 6/07 +OSL CTL2 CTL1 OSL -0.429 4 60.00 ! glycerol, 8/08 +OSL CTL2 CTL1 OSL 0.614 3 0.00 ! glycerol, 8/08 +OSL CTL2 CTL1 OSL -0.115 2 60.00 ! glycerol, 8/08 +OSL CTL2 CTL1 OSL 0.703 1 180.00 ! glycerol, 8/08 +OSLP CTL2 CTL1 OSL 0.000 4 0.00 ! Fit to QM, theta2, 07/08 jbk +OSLP CTL2 CTL1 OSL 0.607 3 180.00 ! Fit to QM, theta2, 07/08 jbk +OSLP CTL2 CTL1 OSL 0.254 2 60.00 ! Fit to QM, theta2, 07/08 jbk +OSLP CTL2 CTL1 OSL 2.016 1 180.00 ! Fit to QM, theta2, 07/08 jbk +OSLP CTL2 CTL2 OSL 0.000 4 0.00 ! Fit to QM, theta2, 07/08 jbk +OSLP CTL2 CTL2 OSL 0.607 3 180.00 ! Fit to QM, theta2, 07/08 jbk +OSLP CTL2 CTL2 OSL 0.254 2 60.00 ! Fit to QM, theta2, 07/08 jbk +OSLP CTL2 CTL2 OSL 2.016 1 180.00 ! Fit to QM, theta2, 07/08 jbk +CTL3 CTL1 CTL2 OSL 0.000 3 0.00 ! glycerol, theta3 +CTL2 CTL1 CTL2 OSL 0.000 3 0.00 ! glycerol, theta3 +CTL3 CTL2 CTL2 OSL 0.000 3 0.00 ! glycerol, theta3 +CTL2 CTL2 CTL2 OSL 0.000 3 0.00 ! glycerol, theta3 +CL OSL CTL1 CTL2 0.000 4 0.00 ! glycerol, beta1 6/07 +CL OSL CTL1 CTL2 0.150 3 180.00 ! glycerol, beta1 6/07 +CL OSL CTL1 CTL2 1.453 2 180.00 ! glycerol, beta1 6/07 +CL OSL CTL1 CTL2 0.837 1 180.00 ! glycerol, beta1 6/07 +CL OSL CTL1 CTL3 0.000 4 0.00 ! glycerol, beta1 6/07 +CL OSL CTL1 CTL3 0.150 3 180.00 ! glycerol, beta1 6/07 +CL OSL CTL1 CTL3 1.453 2 180.00 ! glycerol, beta1 6/07 +CL OSL CTL1 CTL3 0.837 1 180.00 ! glycerol, beta1 6/07 +CL OSL CTL2 CTL1 0.267 3 180.00 ! glycerol, gamma1 6/07 +CL OSL CTL2 CTL1 0.173 2 0.00 ! glycerol, gamma1 6/07 +CL OSL CTL2 CTL1 0.781 1 180.00 ! glycerol, gamma1 6/07 +X CTL2 NTL X 0.26 3 0.00 ! tetramethylammonium +X CTL5 NTL X 0.23 3 0.00 ! tetramethylammonium +X CTL1 NH3L X 0.10 3 0.00 ! for POPS +X CTL2 NH3L X 0.10 3 0.00 ! ethanolamine +NH3L CTL2 CTL2 OHL 0.7 1 180.00 ! ethanolamine +NH3L CTL2 CTL2 OSLP 0.7 1 180.00 ! ethanolamine +NTL CTL2 CTL2 OHL 4.3 1 180.00 ! choline, 12/92 +NTL CTL2 CTL2 OHL -0.4 3 180.00 ! choline, 12/92 +NTL CTL2 CTL2 OSLP 3.3 1 180.00 ! choline, 12/92 +NTL CTL2 CTL2 OSLP -0.4 3 180.00 ! choline, 12/92 +X CTL1 CTL1 X 0.200 3 0.00 ! alkane, 3/92 +X CTL1 CTL2 X 0.200 3 0.00 ! alkane, 3/92 +X CTL1 CTL3 X 0.200 3 0.00 ! alkane, 3/92 +X CTL2 CTL2 X 0.1900 3 0.00 ! alkane, 4/98, yin and mackerell +X CTL2 CTL3 X 0.1600 3 0.00 ! alkane, 4/98, yin and mackerell +X CTL3 CTL3 X 0.1525 3 0.00 ! alkane, 4/98, yin and mackerell +!alkane CCCC dihedrals based on pentane, heptane and hexane vdz/vqz/ccsd(t) QM data +CTL3 CTL2 CTL2 CTL3 0.060 2 0.00 ! alkane, 7/08, jbk +CTL3 CTL2 CTL2 CTL3 0.035 5 0.00 ! alkane, 7/08, jbk +CTL2 CTL2 CTL2 CTL3 0.162 2 0.00 ! alkane, 7/08, jbk +CTL2 CTL2 CTL2 CTL3 0.047 3 180.00 ! alkane, 7/08, jbk +CTL2 CTL2 CTL2 CTL3 0.105 4 0.00 ! alkane, 7/08, jbk +CTL2 CTL2 CTL2 CTL3 0.177 5 0.00 ! alkane, 7/08, jbk +CTL2 CTL2 CTL2 CTL2 0.101 2 0.00 ! alkane, 7/08, jbk +CTL2 CTL2 CTL2 CTL2 0.142 3 180.00 ! alkane, 7/08, jbk +CTL2 CTL2 CTL2 CTL2 0.074 4 0.00 ! alkane, 7/08, jbk +CTL2 CTL2 CTL2 CTL2 0.097 5 0.00 ! alkane, 7/08, jbk +HAL3 CTL3 OSL SL 0.00 3 0.00 ! methylsulfate +CTL2 OSL SL O2L 0.00 3 0.00 ! methylsulfate +CTL3 OSL SL O2L 0.00 3 0.00 ! methylsulfate +HEL1 CEL1 CEL1 HEL1 1.0000 2 180.00 ! 2-butene, adm jr., 8/98 update +CTL3 CEL1 CEL1 HEL1 1.0000 2 180.00 ! 2-butene, adm jr., 8/98 update +X CEL1 CEL1 X 0.4500 1 180.00 ! 2-butene, adm jr., 4/04 +X CEL1 CEL1 X 8.5000 2 180.00 ! +X CEL2 CEL2 X 4.9000 2 180.00 ! ethene, yin,adm jr., 12/95 +CTL2 CEL1 CEL2 HEL2 5.2000 2 180.00 ! propene, yin,adm jr., 12/95 +CTL3 CEL1 CEL2 HEL2 5.2000 2 180.00 ! propene, yin,adm jr., 12/95 +HEL1 CEL1 CEL2 HEL2 5.2000 2 180.00 ! propene, yin,adm jr., 12/95 +!alkene update, 2004,2009 +CEL1 CEL1 CTL2 HAL2 0.3000 3 180.00 !2-butene, adm jr., 4/04 +CEL1 CEL1 CTL3 HAL3 0.3000 3 180.00 !2-butene, adm jr., 4/04 +!CEL1 CEL1 CTL2 CTL3 0.9000 1 180.00 !2-pentene and 3-heptene +!CEL1 CEL1 CTL2 CTL3 0.2000 2 180.00 !2-pentene and 3-heptene +CEL1 CEL1 CTL2 CTL3 0.9100 1 180.0 !2-hexene, adm jr., 11/09, end fix jbk +CEL1 CEL1 CTL2 CTL3 0.1800 2 180.0 !2-hexene, adm jr., 11/09 +CEL1 CEL1 CTL2 CTL3 0.1700 3 180.0 !2-hexene, adm jr., 11/09 +CEL1 CEL1 CTL2 CTL2 0.9100 1 180.0 !2-hexene, adm jr., 11/09 +CEL1 CEL1 CTL2 CTL2 0.1800 2 180.0 !2-hexene, adm jr., 11/09 +CEL1 CEL1 CTL2 CTL2 0.1700 3 180.0 !2-hexene, adm jr., 11/09 +CEL1 CTL2 CTL2 CL 0.1400 1 180.0 !2-hexene, adm jr., 11/09, add jbk for DHA +CEL1 CTL2 CTL2 CL 0.1700 2 0.0 !2-hexene, adm jr., 11/09, add jbk for DHA +CEL1 CTL2 CTL2 CL 0.0500 3 180.0 !2-hexene, adm jr., 11/09, add jbk for DHA +CEL1 CTL2 CTL2 CTL2 0.1400 1 180.0 !2-hexene, adm jr., 11/09 +CEL1 CTL2 CTL2 CTL2 0.1700 2 0.0 !2-hexene, adm jr., 11/09 +CEL1 CTL2 CTL2 CTL2 0.0500 3 180.0 !2-hexene, adm jr., 11/09 +CEL1 CTL2 CTL2 CTL3 0.1400 1 180.0 !2-hexene, adm jr., 11/09 +CEL1 CTL2 CTL2 CTL3 0.1700 2 0.0 !2-hexene, adm jr., 11/09 +CEL1 CTL2 CTL2 CTL3 0.0500 3 180.0 !2-hexene, adm jr., 11/09 +CEL2 CEL1 CTL2 CTL2 0.5000 1 180.00 ! 1-butene, adm jr., 2/00 update +CEL2 CEL1 CTL2 CTL2 1.3000 3 180.00 ! 1-butene, adm jr., 2/00 update +CEL2 CEL1 CTL2 CTL3 0.5000 1 180.00 ! 1-butene, adm jr., 2/00 update +CEL2 CEL1 CTL2 CTL3 1.3000 3 180.00 ! 1-butene, adm jr., 2/00 update +CEL2 CEL1 CTL2 HAL2 0.1200 3 0.00 ! 1-butene, yin,adm jr., 12/95 +CEL2 CEL1 CTL3 HAL3 0.0500 3 180.00 ! propene, yin,adm jr., 12/95 +HEL1 CEL1 CTL2 CTL2 0.1200 3 0.00 ! butene, yin,adm jr., 12/95 +HEL1 CEL1 CTL2 CTL3 0.1200 3 0.00 ! butene, yin,adm jr., 12/95 +HEL1 CEL1 CTL2 HAL2 0.0000 3 0.00 ! butene, adm jr., 2/00 update +HEL1 CEL1 CTL3 HAL3 0.0000 3 0.00 ! butene, adm jr., 2/00 update +! 1,4-dipentene, adm jr., 2/00 +CEL2 CEL1 CTL2 CEL1 1.200 1 180.00 !1,4-dipentene +CEL2 CEL1 CTL2 CEL1 0.400 2 180.00 !1,4-dipentene +CEL2 CEL1 CTL2 CEL1 1.300 3 180.00 !1,4-dipentene +CEL1 CTL2 CEL1 HEL1 0.000 2 0.00 !1,4-dipentene +CEL1 CTL2 CEL1 HEL1 0.000 3 0.00 !1,4-dipentene +! 2,5-diheptene, jbk., 9/2010 +! for CIS double bonds in polyunsaturated lipids (default) +CEL1 CEL1 CTL2 CEL1 0.850 1 180.00 !2,5-diheptane +CEL1 CEL1 CTL2 CEL1 0.300 2 180.00 !2,5-diheptane +CEL1 CEL1 CTL2 CEL1 0.260 3 0.00 !2,5-diheptane +CEL1 CEL1 CTL2 CEL1 0.096 4 0.00 !2,5-diheptane +! for TRANS double bonds in polyunsaturated lipids +! uncomment following 4 lines and comment previous 4 lines to use +!CEL1 CEL1 CTL2 CEL1 1.200 1 180.00 !2,5-diheptane +!CEL1 CEL1 CTL2 CEL1 0.200 2 180.00 !2,5-diheptane +!CEL1 CEL1 CTL2 CEL1 1.200 3 180.00 !2,5-diheptane +!CEL1 CEL1 CTL2 CEL1 0.100 4 180.00 !2,5-diheptane + +! +IMPROPER +! +!V(improper) = Kpsi(psi - psi0)**2 +! +!Kpsi: kcal/mole/rad**2 +!psi0: degrees +!note that the second column of numbers (0) is ignored +! +!atom types Kpsi psi0 +! +OBL X X CL 100.00 0 0.00 ! acetic acid +HEL2 HEL2 CEL2 CEL2 3.00 0 0.00 ! ethene, yin,adm jr., 12/95 +OCL X X CL 96.00 0 0.00 ! acetate +OCL X X CCL 96.00 0 0.00 ! for POPS + + +NONBONDED nbxmod 5 atom cdiel fshift vatom vdistance vfswitch - +cutnb 14.0 ctofnb 12.0 ctonnb 10.0 eps 1.0 e14fac 1.0 wmin 1.5 +! +!V(Lennard-Jones) = Eps,i,j[(Rmin,i,j/ri,j)**12 - 2(Rmin,i,j/ri,j)**6] +! +!epsilon: kcal/mole, Eps,i,j = sqrt(eps,i * eps,j) +!Rmin/2: A, Rmin,i,j = Rmin/2,i + Rmin/2,j +! +!atom ignored epsilon Rmin/2 ignored eps,1-4 Rmin/2,1-4 +! +HOL 0.0 -0.046 0.2245 +HAL1 0.0 -0.022 1.3200 ! alkane, 3/92 +HAL2 0.0 -0.028 1.3400 ! alkane, yin and mackerell, 4/98 +HAL3 0.0 -0.024 1.3400 ! alkane, yin and mackerell, 4/98 +HBL 0.0 -0.022 1.3200 ! for POPS +HCL 0.0 -0.046 0.2245 ! ethanolamine +HL 0.0 -0.046 0.7 ! polar H on NC4+ +HEL1 0.0 -0.031 1.25 ! alkene, yin,adm jr., 12/95 +HEL2 0.0 -0.026 1.26 ! alkene, yin,adm jr., 12/95 +! +CL 0.0 -0.0700 2.00 ! methyl acetate update +CCL 0.0 -0.0700 2.00 ! for POPS +CTL1 0.0 -0.0200 2.275 0.0 -0.01 1.9 ! alkane, 3/92 +CTL2 0.0 -0.0560 2.010 0.0 -0.01 1.9 ! alkane, 4/98, yin, adm jr. +CTL3 0.0 -0.0780 2.040 0.0 -0.01 1.9 ! alkane, 4/98, yin, adm jr. +CTL5 0.0 -0.0800 2.06 0.0 -0.01 1.9 ! old CTL3 + ! maintained for tetramethylammonium +CEL1 0.0 -0.068 2.09 ! alkene, yin,adm jr., 12/95 +CEL2 0.0 -0.064 2.08 ! alkene, yin,adm jr., 12/95 +CRL1 0.0 -0.0360 2.010 0.0 -0.01 1.9 ! CGAFF, jbk add for cholesterol +CRL2 0.0 -0.0600 2.020 0.0 -0.01 1.9 ! CPEN, cyclopentane, 8/06 viv (jbk add) + +! +OBL 0.0 -0.12 1.70 0.0 -0.12 1.4 +OCL 0.0 -0.12 1.70 +O2L 0.0 -0.12 1.70 +OHL 0.0 -0.1521 1.77 +OSL 0.0 -0.1000 1.6500 !viv dec06 ether parameter +OSLP 0.0 -0.1000 1.6500 !viv dec06 ether parameter +! +NH3L 0.0 -0.20 1.85 ! ethanolamine +NTL 0.0 -0.20 1.85 ! as all other nitogens +! +SL 0.0 -0.47 2.1 ! methylsulfate +PL 0.0 -0.585 2.15 ! ADM Jr. + +NBFIX +! Emin Rmin +! (kcal/mol) (A) +! + +HBOND CUTHB 0.5 ! If you want to do hbond analysis (only), then use + ! READ PARAM APPEND CARD + ! to append hbond parameters from the file: par_hbond.inp + +END diff --git a/test/input/Systems/K_CHANNEL_TIP3/Base/par_all36m_prot.prm b/test/input/Systems/K_CHANNEL_TIP3/Base/par_all36m_prot.prm new file mode 100644 index 000000000..55750c493 --- /dev/null +++ b/test/input/Systems/K_CHANNEL_TIP3/Base/par_all36m_prot.prm @@ -0,0 +1,3433 @@ +*>>>> CHARMM36 All-Hydrogen Parameter File for Proteins <<<<<<<<<< +*>>>>> Includes phi, psi cross term map (CMAP) correction <<<<<<<< +*>>>>>>>>>>>>>>>>>>>>>>>>>> Jan. 2016 <<<<<<<<<<<<<<<<<<<<<<<<<<<< +* All comments to the CHARMM web site: www.charmm.org +* parameter set discussion forum +* + +!references +! +!Huang, J., Rauscher, S., Nawrocki, G., Ran, T., Feig, M, de Groot, B.L., +!Grubmuller, H., and MacKerell, A.D., Jr., "CHARMM36m: An Improved Force +!Field for Folded and Intrinsically Disordered Proteins," +!Nature Methods, 14:71-73, 2016, PMC5199616 +! +!Robert B. Best, R.B., Xiao Zhu, X., Shim, J., Lopes, P. +!Mittal, J., Feig, M. and MacKerell, A.D., Jr. "Optimization of the +!additive CHARMM all-atom protein force field targeting improved +!sampling of the backbone phi, psi and sidechain chi1 and chi2 +!dihedral angles," Journal of Chemical Theory and Computation, 8: +!3257-3273, 2012, 10.1021/ct300400x, PMC3549273 +! +!MacKerell, A.D., Jr., Feig, M. and Brooks, III, C.L. "Improved +!treatment of the protein backbone in empirical force fields," Journal +!of the American Chemical Society, 126: 698-699, 2004 +! +!MacKerell, Jr., A. D.; Bashford, D.; Bellott, M.; Dunbrack Jr., R.L.; +!Evanseck, J.D.; Field, M.J.; Fischer, S.; Gao, J.; Guo, H.; Ha, S.; +!Joseph-McCarthy, D.; Kuchnir, L.; Kuczera, K.; Lau, F.T.K.; Mattos, +!C.; Michnick, S.; Ngo, T.; Nguyen, D.T.; Prodhom, B.; Reiher, III, +!W.E.; Roux, B.; Schlenkrich, M.; Smith, J.C.; Stote, R.; Straub, J.; +!Watanabe, M.; Wiorkiewicz-Kuczera, J.; Yin, D.; Karplus, M. All-atom +!empirical potential for molecular modeling and dynamics Studies of +!proteins. Journal of Physical Chemistry B, 1998, 102, 3586-3616. + +!ATOMS +!MASS -1 H 1.00800 ! polar H +!MASS -1 HC 1.00800 ! N-ter H +!MASS -1 HA 1.00800 ! nonpolar H +!MASS -1 HP 1.00800 ! aromatic H +!MASS -1 HB1 1.00800 ! backbone H +!MASS -1 HB2 1.00800 ! aliphatic backbone H, to CT2 +!MASS -1 HR1 1.00800 ! his he1, (+) his HG,HD2 +!MASS -1 HR2 1.00800 ! (+) his HE1 +!MASS -1 HR3 1.00800 ! neutral his HG, HD2 +!MASS -1 HS 1.00800 ! thiol hydrogen +!MASS -1 HE1 1.00800 ! for alkene; RHC=CR +!MASS -1 HE2 1.00800 ! for alkene; H2C=CR +!MASS -1 HA1 1.00800 ! alkane, CH, new LJ params (see toppar_all22_prot_aliphatic_c27.str) +!MASS -1 HA2 1.00800 ! alkane, CH2, new LJ params (see toppar_all22_prot_aliphatic_c27.str) +!MASS -1 HA3 1.00800 ! alkane, CH3, new LJ params (see toppar_all22_prot_aliphatic_c27.str) +!MASS -1 C 12.01100 ! carbonyl C, peptide backbone +!MASS -1 CA 12.01100 ! aromatic C +!MASS -1 CT 12.01100 ! aliphatic sp3 C, new LJ params, no hydrogens, see retinol stream file for parameters +!MASS -1 CT1 12.01100 ! aliphatic sp3 C for CH +!MASS -1 CT2 12.01100 ! aliphatic sp3 C for CH2 +!MASS -1 CT2A 12.01100 ! from CT2 (GLU, HSP chi1/chi2 fitting) 05282010, zhu +!MASS -1 CT3 12.01100 ! aliphatic sp3 C for CH3 +!MASS -1 CPH1 12.01100 ! his CG and CD2 carbons +!MASS -1 CPH2 12.01100 ! his CE1 carbon +!MASS -1 CPT 12.01100 ! trp C between rings +!MASS -1 CY 12.01100 ! TRP C in pyrrole ring +!MASS -1 CP1 12.01100 ! tetrahedral C (proline CA) +!MASS -1 CP2 12.01100 ! tetrahedral C (proline CB/CG) +!MASS -1 CP3 12.01100 ! tetrahedral C (proline CD) +!MASS -1 CC 12.01100 ! carbonyl C, asn,asp,gln,glu,cter,ct2 +!MASS -1 CD 12.01100 ! carbonyl C, pres aspp,glup,ct1 +!MASS -1 CS 12.01100 ! thiolate carbon +!MASS -1 CE1 12.01100 ! for alkene; RHC=CR +!MASS -1 CE2 12.01100 ! for alkene; H2C=CR +!MASS -1 CAI 12.01100 ! aromatic C next to CPT in trp +!MASS -1 N 14.00700 ! proline N +!MASS -1 NR1 14.00700 ! neutral his protonated ring nitrogen +!MASS -1 NR2 14.00700 ! neutral his unprotonated ring nitrogen +!MASS -1 NR3 14.00700 ! charged his ring nitrogen +!MASS -1 NH1 14.00700 ! peptide nitrogen +!MASS -1 NH2 14.00700 ! amide nitrogen +!MASS -1 NH3 14.00700 ! ammonium nitrogen +!MASS -1 NC2 14.00700 ! guanidinium nitrogen +!MASS -1 NY 14.00700 ! TRP N in pyrrole ring +!MASS -1 NP 14.00700 ! Proline ring NH2+ (N-terminal) +!MASS -1 O 15.99900 ! carbonyl oxygen +!MASS -1 OB 15.99900 ! carbonyl oxygen in acetic acid +!MASS -1 OC 15.99900 ! carboxylate oxygen +!MASS -1 OH1 15.99900 ! hydroxyl oxygen +!MASS -1 OS 15.99940 ! ester oxygen +!MASS -1 S 32.06000 ! sulphur +!MASS -1 SM 32.06000 ! sulfur C-S-S-C type +!MASS -1 SS 32.06000 ! thiolate sulfur + + +BONDS +! +!V(bond) = Kb(b - b0)**2 +! +!Kb: kcal/mole/A**2 +!b0: A +! +!atom type Kb b0 +! +NH2 CT1 240.000 1.4550 ! From LSN NH2-CT2 +! +!Indole/Tryptophan +CA CAI 305.000 1.3750 ! from CA CA +CAI CAI 305.000 1.3750 ! atm, methylindole, fit CCDSS +CPT CA 300.000 1.3600 ! atm, methylindole, fit CCDSS +CPT CAI 300.000 1.3600 ! atm, methylindole, fit CCDSS +CPT CPT 360.000 1.3850 ! atm, methylindole, fit CCDSS +CY CA 350.000 1.3650 ! trj, adm jr., 5/08/91, indole CCDB structure search +CY CAI 350.000 1.3650 ! from CY CA +CY CPT 350.000 1.4300 ! atm, methylindole, fit CDS data +CY CT3 375.000 1.4920 ! atm, methylindole, fit CDS data +CY CT2 375.000 1.4920 ! atm, methylindole, fit CDS data +HP CAI 340.000 1.0800 ! from HP CA +HP CY 350.000 1.0800 ! trp, adm jr., 12/30/91 +NY CA 270.000 1.3700 ! trp, adm jr., 12/30/91 +NY CPT 270.000 1.3700 ! atm, methylindole, from CCDS 1/17/04 +NY H 537.500 0.9760 ! atm, methylindole, 1/17/04 +CA CA 305.000 1.3750 ! ALLOW ARO + ! benzene, JES 8/25/89 +CE1 CE1 440.000 1.3400 ! + ! for butene; from propene, yin/adm jr., 12/95 +CE1 CE2 500.000 1.3420 ! + ! for propene, yin/adm jr., 12/95 +CE1 CT2 365.000 1.5020 ! + ! for butene; from propene, yin/adm jr., 12/95 +CE1 CT3 383.000 1.5040 ! + ! for butene, yin/adm jr., 12/95 +CE2 CE2 510.000 1.3300 ! + ! for ethene, yin/adm jr., 12/95 +CP1 C 250.000 1.4900 ! ALLOW PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +CP1 CC 250.000 1.4900 ! ALLOW PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +CP1 CD 200.000 1.4900 ! ALLOW PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +CP2 CP1 222.500 1.5270 ! ALLOW PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +CP2 CP2 222.500 1.5370 ! ALLOW PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +CP3 CP2 222.500 1.5370 ! ALLOW PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +CPH1 CPH1 410.000 1.3600 ! ALLOW ARO + ! histidine, adm jr., 6/27/90 +CT1 C 250.000 1.4900 ! ALLOW ALI PEP POL ARO + ! Ala Dipeptide ab initio calc's (LK) fixed from 10/90 (5/91) +CT1 CC 200.000 1.5220 ! ALLOW POL + ! adm jr. 4/05/91, for asn,asp,gln,glu and cters +CT1 CD 200.000 1.5220 ! ALLOW POL + ! adm jr. 5/02/91, acetic acid pure solvent +CT1 CT1 222.500 1.5000 ! ALLOW ALI + ! alkane update, adm jr., 3/2/92 +CT2 C 250.000 1.4900 ! ALLOW ALI PEP POL ARO + ! Ala Dipeptide ab initio calc's (LK) fixed from 10/90 (5/91) +CT2 CA 230.000 1.4900 ! ALLOW ALI ARO + ! phe,tyr, JES 8/25/89 +CT2 CC 200.000 1.5220 ! ALLOW POL + ! adm jr. 4/05/91, for asn,asp,gln,glu and cters +CT2 CD 200.000 1.5220 ! ALLOW POL + ! adm jr. 5/02/91, acetic acid pure solvent +CT2 CPH1 229.630 1.5000 ! ALLOW ARO + ! his, adm jr., 7/22/89, FC from CT2CT, BL from crystals +CT2 CT1 222.500 1.5380 ! ALLOW ALI + ! alkane update, adm jr., 3/2/92 +CT2 CT2 222.500 1.5300 ! ALLOW ALI + ! alkane update, adm jr., 3/2/92 +CT3 C 250.000 1.4900 ! ALLOW ALI PEP POL ARO + ! Ala Dipeptide ab initio calc's (LK) fixed from 10/90 (5/91) +CT3 CA 230.000 1.4900 ! ALLOW ALI ARO + ! toluene, adm jr. 3/7/92 +CT3 CC 200.000 1.5220 ! ALLOW POL + ! adm jr. 4/05/91, for asn,asp,gln,glu and cters +CT3 CD 200.000 1.5220 ! ALLOW POL + ! adm jr. 5/02/91, acetic acid pure solvent +CT3 CPH1 229.630 1.5000 ! ALLOW ARO + ! his, adm jr., 7/22/89, FC from CT2CT, BL from crystals +CT3 CS 190.000 1.5310 ! ALLOW SUL + ! ethylthiolate 6-31+G* geom/freq, adm jr., 6/1/92 +CT3 CT1 222.500 1.5380 ! ALLOW ALI + ! alkane update, adm jr., 3/2/92 +CT3 CT2 222.500 1.5280 ! ALLOW ALI + ! alkane update, adm jr., 3/2/92 +CT3 CT3 222.500 1.5300 ! ALLOW ALI + ! alkane update, adm jr., 3/2/92 +H CD 330.000 1.1100 ! ALLOW PEP POL ARO + ! adm jr. 5/02/91, acetic acid pure solvent +HA1 CC 317.130 1.1000 ! ALLOW POL + ! adm jr., 5/13/91, formamide geometry and vibrations +HA2 CP2 309.000 1.1110 ! ALLOW PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +HA2 CP3 309.000 1.1110 ! ALLOW PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +HA2 CS 300.000 1.1110 ! ALLOW SUL + ! methylthiolate 6-31+G* geom/freq, adm jr., 6/1/92 +HA3 CS 300.000 1.1110 ! ALLOW SUL + ! methylthiolate 6-31+G* geom/freq, adm jr., 6/1/92 +HA1 CT1 309.000 1.1110 ! ALLOW ALI + ! alkane update, adm jr., 3/2/92 +HA2 CT2 309.000 1.1110 ! ALLOW ALI + ! alkane update, adm jr., 3/2/92 +HA3 CT3 322.000 1.1110 ! ALLOW ALI + ! alkane update, adm jr., 3/2/92 +!HA CY 330.000 1.0800 ! ALLOW ARO + ! JWK 05/14/91 new r0 from indole +HE1 CE1 360.500 1.1000 ! + ! for propene, yin/adm jr., 12/95 +HE2 CE2 365.000 1.1000 ! + ! for ethene, yin/adm jr., 12/95 +HB1 CP1 330.000 1.0800 ! ALLOW PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +HB1 CT1 330.000 1.0800 ! ALLOW PEP + ! Alanine Dipeptide ab initio calc's (LK) +HB2 CT2 330.000 1.0800 ! ALLOW PEP + ! Alanine Dipeptide ab initio calc's (LK) +!HB3 CT3 330.000 1.0800 ! ALLOW PEP + ! Alanine Dipeptide ab initio calc's (LK) +HP CA 340.000 1.0800 ! ALLOW ARO + ! phe,tyr JES 8/25/89 +HR1 CPH1 375.000 1.0830 ! ALLOW ARO + ! his, adm jr., 6/27/90 +HR1 CPH2 340.000 1.0900 ! ALLOW ARO + ! his, adm jr., 6/28/29 +HR2 CPH2 333.000 1.0700 ! ALLOW ARO + ! his, adm jr., 6/27/90 +HR3 CPH1 365.000 1.0830 ! ALLOW ARO + ! adm jr., 3/24/92, maintain old aliphatic H VDW params +N C 260.000 1.3000 ! ALLOW PEP POL ARO PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +N CP1 320.000 1.4340 ! ALLOW PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +N CP3 320.000 1.4550 ! ALLOW PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +NC2 C 450.000 1.3650 ! ALLOW PEP POL ARO + ! mp2/6-311g** mgua vib. data, adm jr., 1/04 +NC2 CT2 390.000 1.4900 ! ALLOW ALI POL + ! mp2/6-311g** mgua vib. data, adm jr., 1/04 +NC2 CT3 390.000 1.4900 ! ALLOW ALI POL + ! mp2/6-311g** mgua vib. data, adm jr., 1/04 +NC2 HC 455.000 1.0000 ! ALLOW POL + ! 405.0->455.0 GUANIDINIUM (KK) +NH1 C 370.000 1.3450 ! ALLOW PEP POL ARO + ! Alanine Dipeptide ab initio calc's (LK) +NH1 CT1 320.000 1.4300 ! ALLOW ALI PEP POL ARO + ! NMA Gas & Liquid Phase IR Spectra (LK) +NH1 CT2 320.000 1.4300 ! ALLOW ALI PEP POL ARO + ! NMA Gas & Liquid Phase IR Spectra (LK) +NH1 CT3 320.000 1.4300 ! ALLOW ALI PEP POL ARO + ! NMA Gas & Liquid Phase IR Spectra (LK) +NH1 H 440.000 0.9970 ! ALLOW PEP POL ARO + ! Alanine Dipeptide ab initio calc's (LK) +NH1 HC 405.000 0.9800 ! ALLOW PEP POL ARO + ! (DS) +NH2 CC 430.000 1.3600 ! ALLOW PEP POL ARO + ! adm jr. 4/10/91, acetamide +NH2 CT2 240.000 1.4550 + ! from NH2 CT3, neutral glycine, adm jr. +NH2 CT3 240.000 1.4550 ! ALLOW POL + ! methylamine geom/freq, adm jr., 6/2/92 +NH2 H 480.000 1.0000 ! ALLOW POL + ! adm jr. 8/13/90 acetamide geometry and vibrations +NH2 HC 460.000 1.0000 ! ALLOW POL + ! methylamine geom/freq, adm jr., 6/2/92 +NH3 CT1 200.000 1.4800 ! ALLOW ALI POL + ! new stretch and bend; methylammonium (KK 03/10/92) +NH3 CT2 200.000 1.4800 ! ALLOW ALI POL + ! new stretch and bend; methylammonium (KK 03/10/92) +NH3 CT3 200.000 1.4800 ! ALLOW ALI POL + ! new stretch and bend; methylammonium (KK 03/10/92) +NH3 HC 403.000 1.0400 ! ALLOW POL + ! new stretch and bend; methylammonium (KK 03/10/92) +NP CP1 320.000 1.4850 ! ALLOW PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +NP CP3 320.000 1.5020 ! ALLOW PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +NP HC 460.000 1.0060 ! ALLOW PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +NR1 CPH1 400.000 1.3800 ! ALLOW ARO + ! his, ADM JR., 7/20/89 +NR1 CPH2 400.000 1.3600 ! ALLOW ARO + ! his, ADM JR., 7/20/89 +NR1 H 466.000 1.0000 ! ALLOW ARO + ! his, ADM JR., 7/20/89 +NR2 CPH1 400.000 1.3800 ! ALLOW ARO + ! his, ADM JR., 7/20/89 +NR2 CPH2 400.000 1.3200 ! ALLOW ARO + ! his, ADM JR., 7/20/89 +NR3 CPH1 380.000 1.3700 ! ALLOW ARO + ! his, adm jr., 6/28/90 +NR3 CPH2 380.000 1.3200 ! ALLOW ARO + ! his, adm jr., 6/27/90 +NR3 H 453.000 1.0000 ! ALLOW ARO + ! his, adm jr., 6/27/90 +O C 620.000 1.2300 ! ALLOW PEP POL ARO + ! Peptide geometry, condensed phase (LK) +O CC 650.000 1.2300 ! ALLOW PEP POL ARO + ! adm jr. 4/10/91, acetamide +OB CC 750.000 1.2200 ! ALLOW PEP POL ARO + ! adm jr., 10/17/90, acetic acid vibrations and geom. +OB CD 750.000 1.2200 ! ALLOW PEP POL ARO + ! adm jr. 5/02/91, acetic acid pure solvent +OC CA 525.000 1.2600 ! ALLOW PEP POL ARO ION + ! adm jr. 8/27/91, phenoxide +OC CC 525.000 1.2600 ! ALLOW PEP POL ARO ION + ! adm jr. 7/23/91, acetic acid +OC CT2 450.000 1.3300 ! ALLOW ALC + ! ethoxide 6-31+G* geom/freq, adm jr., 6/1/92 +OC CT3 450.000 1.3300 ! ALLOW ALC + ! methoxide 6-31+G* geom/freq, adm jr., 6/1/92 +OH1 CA 334.300 1.4110 ! ALLOW ARO ALC + ! MeOH, EMB 10/10/89, +OH1 CD 230.000 1.4000 ! ALLOW PEP POL ARO ALC + ! adm jr. 5/02/91, acetic acid pure solvent +OH1 CT1 428.000 1.4200 ! ALLOW ALI ALC ARO + ! methanol vib fit EMB 11/21/89 +OH1 CT2 428.000 1.4200 ! ALLOW ALI ALC ARO + ! methanol vib fit EMB 11/21/89 +OH1 CT3 428.000 1.4200 ! ALLOW ALI ALC ARO + ! methanol vib fit EMB 11/21/89 +OH1 H 545.000 0.9600 ! ALLOW ALC ARO + ! EMB 11/21/89 methanol vib fit +OS CD 150.000 1.3340 ! ALLOW POL PEP + ! adm jr. 5/02/91, acetic acid pure solvent +OS CT3 340.000 1.4300 ! ALLOW POL PEP + ! adm jr., 4/05/91, for PRES CT1 from methylacetate +S CT2 198.000 1.8180 ! ALLOW ALI SUL ION + ! fitted to C-S s 9/26/92 (FL) +S CT3 240.000 1.8160 ! ALLOW ALI SUL ION + ! fitted to C-S s 9/26/92 (FL) +S HS 275.000 1.3250 ! ALLOW SUL ION + ! methanethiol pure solvent, adm jr., 6/22/92 +SM CT2 214.000 1.8160 ! ALLOW SUL ION + ! improved CSSC surface in DMDS 5/15/92 (FL) +SM CT3 214.000 1.8160 ! ALLOW SUL ION + ! improved CSSC surface in DMDS 5/15/92 (FL) +SM SM 173.000 2.0290 ! ALLOW SUL ION + ! improved CSSC surface in DMDS 5/15/92 (FL) +SS CS 205.000 1.8360 ! ALLOW SUL + ! methylthiolate 6-31+G* geom/freq, adm jr., 6/1/92 +HR1 CD 330.000 1.1100 ! acetaldehyde, benzaldehyde, 3ALP +O CD 720.000 1.2050 ! acetaldehyde, benzaldehyde, 3ALP. from stream/toppar_all27_na_bkb_modifications.str +CT2A CT1 222.500 1.5380 ! from CT2 CT1, Zhu +CT2 CT2A 222.500 1.5300 ! from CT2 CT2, Zhu +CT2A HA2 309.000 1.1110 ! from HA2 CT2, Zhu +CT2A CPH1 229.630 1.5000 ! from CT2 CPH1, Zhu +!ASP, CT2->CT2A +CT2A CC 200.000 1.5220 ! from CT2 CC, jshim +! RESI CYSM and PRES CYSD +CT1 CS 190.000 1.5380 ! from CT3 CS but lengthened; compare CT3 CT2 with CT2 CT1; kevo + +ANGLES +! +!V(angle) = Ktheta(Theta - Theta0)**2 +! +!V(Urey-Bradley) = Kub(S - S0)**2 +! +!Ktheta: kcal/mole/rad**2 +!Theta0: degrees +!Kub: kcal/mole/A**2 (Urey-Bradley) +!S0: A +! +!atom types Ktheta Theta0 Kub S0 +! +H NH2 CT1 50.000 111.00 ! From LSN HC-NH2-CT2 +H NH2 CT2 50.000 111.00 ! From LSN HC-NH2-CT2, Neutral Gly Nterminus +NH2 CT1 CT1 67.700 110.00 ! From LSN NH2-CT2-CT2 +NH2 CT1 CT2 67.700 110.00 ! From LSN NH2-CT2-CT2 +NH2 CT1 CT2A 67.700 110.00 ! From LSN NH2-CT2-CT2 +NH2 CT1 CT3 67.700 110.00 ! From LSN NH2-CT2-CT2 +CT1 CD OH1 55.000 110.50 ! From ASPP CT2-CD-OH1 +CT3 CT1 CD 52.000 108.00 ! Ala cter +NH2 CT1 HB1 38.000 109.50 50.00 2.1400 ! From LSN NH2-CT2-HA +NH2 CT1 C 50.000 107.00 ! From ALA Dipep. NH1-CT2-C +NH2 CT1 CD 50.000 107.00 ! From ALA Dipep. NH1-CT2-C +NH2 CT2 C 50.000 107.00 ! From ALA Dipep. NH1-CT2-C, Neutral Gly Nterminus +!NH2 CT2 CD 50.000 107.00 ! From ALA Dipep. NH1-CT2-C, Neutral Gly Nterminus, repeat, see below +HB2 CT1 HB2 36.000 115.00 ! from HB2 CT2 HB2 +HB2 CT1 CD 50.000 109.50 ! from HB2 CT2 CD +NH1 CT1 HB2 48.000 108.00 ! from NH1 CT2 HB2 + +! +!Indole/Tryptophan +CAI CAI CA 40.000 120.00 35.00 2.41620 ! from CA CA CA +CAI CA CA 40.000 120.00 35.00 2.41620 ! from CA CA CA +CPT CA CA 50.000 113.20 ! atm, methylindole, 1/17/04 +CPT CPT CA 50.000 110.00 ! atm, methylindole, 1/17/04 +CPT CAI CA 50.000 113.20 ! atm, methylindole, 1/17/04 +CPT CPT CAI 50.000 110.00 ! atm, methylindole, 1/17/04 +CPT CY CA 85.000 106.40 25.00 2.26100 ! atm, methylindole, 1/17/04 +CPT NY CA 85.000 112.00 ! atm, methylindole, 1/17/04 +CT2 CY CA 30.000 127.00 ! atm, methylindole, CT3 CY CA +CT2 CY CPT 30.000 126.70 ! atm, methylindole, 1/17/04 +CT3 CY CA 30.000 127.00 ! atm, methylindole, CT3 CY CA +CT3 CY CPT 30.000 126.70 ! atm, methylindole, 1/17/04 +CY CPT CA 130.000 133.50 ! atm, methylindole, 1/17/04 +CY CPT CAI 130.000 133.50 ! atm, methylindole, 1/17/04 +CY CPT CPT 85.000 108.00 ! atm, methylindole, 1/17/04 +CY CT2 CT1 58.350 114.00 ! from TRP crystal, JWK +CY CT2 CT3 58.350 114.00 ! from TRP crystal, JWK +H NY CA 28.000 126.00 ! trp, adm jr., 12/30/91 +H NY CAI 28.000 126.00 ! trp, adm jr., 12/30/91 +H NY CPT 28.000 126.00 ! trp, adm jr., 12/30/91 +HA2 CT2 CY 55.000 109.50 ! atm, methylindole, 1/17/04 +HA3 CT3 CY 55.000 109.50 ! atm, methylindole, 1/17/04 +HP CA CAI 30.000 120.00 22.00 2.15250 ! from HP CA CA +HP CAI CA 30.000 120.00 22.00 2.15250 ! from HP CA CA +HP CA CPT 30.000 122.00 22.00 2.14600 ! trp, adm jr., 12/30/91 +HP CAI CPT 30.000 122.00 22.00 2.14600 ! from HP CA CPT +HP CA CY 32.000 125.00 25.00 2.17300 ! JWK 05/14/91 new theta0 and r0UB from indole +HP CY CA 32.000 126.40 25.00 2.18600 ! trp, adm jr., 12/30/91 +HP CY CPT 32.000 126.40 25.00 2.25500 ! JWK 05/14/91 new theta0 and r0UB from indole +NY CA CY 85.000 110.50 25.00 2.24000 ! trp, adm jr., 12/30/91 +NY CA HP 32.000 125.00 25.00 2.17700 ! JWK 05/14/91 new theta0 and r0UB from indole +NY CPT CA 130.000 129.50 ! atm, methylindole, 1/17/04 +NY CPT CAI 130.000 129.50 ! atm, methylindole, 1/17/04 +NY CPT CPT 95.000 107.40 ! atm, methylindole, 1/17/04 +CA CA CA 40.000 120.00 35.00 2.41620 ! ALLOW ARO + ! JES 8/25/89 +CE1 CE1 CT2 48.00 123.50 ! + ! for 2-butene, yin/adm jr., 12/95 +CE1 CE1 CT3 48.00 123.50 ! + ! for 2-butene, yin/adm jr., 12/95 +CE1 CT2 CT3 32.00 112.20 ! + ! for 1-butene; from propene, yin/adm jr., 12/95 +CE2 CE1 CT2 48.00 126.00 ! + ! for 1-butene; from propene, yin/adm jr., 12/95 +CE2 CE1 CT3 47.00 125.20 ! + ! for propene, yin/adm jr., 12/95 +CP1 N C 60.000 117.0000 ! ALLOW PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +CP2 CP1 C 52.000 112.3000 ! ALLOW PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +CP2 CP1 CC 52.000 112.3000 ! ALLOW PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +CP2 CP1 CD 50.000 112.3000 ! ALLOW PRO PEP + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +CP2 CP2 CP1 70.000 108.5000 ! ALLOW PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +CP3 CP2 CP2 70.000 108.5000 ! ALLOW PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +CP3 N C 60.000 117.0000 ! ALLOW PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +CP3 N CP1 100.000 114.2000 ! ALLOW PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +CP3 NP CP1 100.000 111.0000 ! ALLOW PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +CPH2 NR1 CPH1 130.000 107.5000 ! ALLOW ARO + ! his, adm jr., 6/27/90 +CPH2 NR2 CPH1 130.000 104.0000 ! ALLOW ARO + ! his, adm jr., 6/27/90 +CPH2 NR3 CPH1 145.000 108.0000 ! ALLOW ARO + ! his, ADM JR., 7/20/89 +CT1 CT1 C 52.000 108.0000 ! ALLOW ALI PEP POL ARO + ! Alanine Dipeptide ab initio calc's (LK) +CT1 CT1 CC 52.000 108.0000 ! ALLOW ALI PEP POL ARO + ! adm jr. 4/05/91, for asn,asp,gln,glu and cters +CT1 CT1 CD 52.000 108.0000 ! ALLOW ALI PEP POL ARO + ! adm jr. 6/27/2012, for Thr with CT1 patch +CT1 CT1 CT1 53.350 111.00 8.00 2.56100 ! ALLOW ALI + ! alkane update, adm jr., 3/2/92 +CT1 CT2 CA 51.800 107.5000 ! ALLOW ALI ARO + ! PARALLH19 (JES) +CT1 CT2 CC 52.000 108.0000 ! ALLOW ALI PEP POL ARO + ! adm jr. 4/05/91, for asn,asp,gln,glu and cters +CT1 CT2 CD 52.000 108.0000 ! ALLOW ALI PEP POL ARO + ! adm jr. 5/02/91, acetic acid pure solvent +CT1 CT2 CPH1 58.350 113.0000 ! ALLOW ARO + ! his, ADM JR., 7/22/89, from CT2CT2CT, U-B omitted +CT1 CT2 CT1 58.350 113.50 11.16 2.56100 ! ALLOW ALI + ! alkane frequencies (MJF), alkane geometries (SF) +CT1 NH1 C 50.000 120.0000 ! ALLOW ALI PEP POL ARO + ! NMA Vib Modes (LK) +CT2 CA CA 45.800 122.3000 ! ALLOW ALI ARO + ! PARALLH19 (JES) +CT2 CPH1 CPH1 45.800 130.0000 ! ALLOW ARO + ! his, ADM JR., 7/22/89, FC=>CT2CA CA,BA=> CRYSTALS +CT2 CT1 C 52.000 108.0000 ! ALLOW ALI PEP POL ARO + ! Alanine Dipeptide ab initio calc's (LK) +CT2 CT1 CC 52.000 108.0000 ! ALLOW ALI PEP POL ARO + ! adm jr. 4/05/91, for asn,asp,gln,glu and cters +CT2A CT1 CC 52.000 108.0000 ! ALLOW ALI PEP POL ARO + ! adm jr. 4/05/91, for asn,asp,gln,glu and cters +CT2 CT1 CD 52.000 108.0000 ! ALLOW ALI PEP POL ARO + ! adm jr. 5/02/91, acetic acid pure solvent +CT2 CT1 CT1 53.350 111.00 8.00 2.56100 ! ALLOW ALI + ! alkane update, adm jr., 3/2/92 +CT2 CT2 C 52.000 108.0000 ! ALLOW ALI PEP POL ARO + ! from CT2 CT1 C, for lactams, adm jr. +CT2 CT2 CC 52.000 108.0000 ! ALLOW ALI PEP POL ARO + ! adm jr. 4/05/91, for asn,asp,gln,glu and cters +CT3 CT2 CC 52.000 108.0000 ! ALLOW ALI PEP POL ARO + ! adm jr. 4/05/91, for asn,asp,gln,glu and cters +CT2 CT2 CD 52.000 108.0000 ! ALLOW ALI PEP POL ARO + ! adm jr. 5/02/91, acetic acid pure solvent +CT2A CT2 CD 52.000 108.0000 ! for GLUP, ZHU +CT2 CT2 CT1 58.350 113.50 11.16 2.56100 ! ALLOW ALI + ! alkane frequencies (MJF), alkane geometries (SF) +CT2 CT2 CT2 58.350 113.60 11.16 2.56100 ! ALLOW ALI + ! alkane update, adm jr., 3/2/92 +CT2 CT3 CT1 58.350 113.50 11.16 2.56100 ! ALLOW ALI + ! alkane frequencies (MJF), alkane geometries (SF) +CT2 NC2 C 62.300 120.0000 ! ALLOW ALI POL PEP ARO + ! 107.5->120.0 to make planar Arg (KK) +CT2 NH1 C 50.000 120.0000 ! ALLOW ALI PEP POL ARO + ! NMA Vib Modes (LK) +CT2 OS CD 40.000 109.60 30.00 2.26510 ! ALLOW POL PEP + ! adm jr. 5/02/91, acetic acid pure solvent +CT3 CA CA 45.800 122.3000 ! ALLOW ALI ARO + ! toluene, adm jr., 3/7/92 +CT3 CPH1 CPH1 45.800 130.0000 ! ALLOW ARO + ! his, ADM JR., 7/22/89, FC=>CT2CA CA,BA=> CRYSTALS +CT3 CT1 C 52.000 108.0000 ! ALLOW ALI PEP POL ARO + ! Alanine Dipeptide ab initio calc's (LK) +CT3 CT1 CC 52.000 108.0000 ! ALLOW ALI PEP POL ARO + ! adm jr. 4/09/92, for ALA cter +CT3 CT1 CT1 53.350 108.50 8.00 2.56100 ! ALLOW ALI + ! alkane update, adm jr., 3/2/92 +CT3 CT1 CT2 53.350 114.00 8.00 2.56100 ! ALLOW ALI + ! alkane update, adm jr., 3/2/92 +CT3 CT1 CT3 53.350 114.00 8.00 2.56100 ! ALLOW ALI + ! alkane update, adm jr., 3/2/92 +CT3 CT2 CA 51.800 107.5000 ! ALLOW ALI ARO + ! ethylbenzene, adm jr., 3/7/92 +CT3 CT2 CPH1 58.350 113.0000 ! ALLOW ARO + ! his, ADM JR., 7/22/89, from CT2CT2CT, U-B omitted +CT3 CT2 CT1 58.350 113.50 11.16 2.56100 ! ALLOW ALI + ! alkane frequencies (MJF), alkane geometries (SF) +CT3 CT2 CT2 58.000 115.00 8.00 2.56100 ! ALLOW ALI + ! alkane update, adm jr., 3/2/92 +CT3 CT2 CT3 53.350 114.00 8.00 2.56100 ! ALLOW ALI + ! alkane update, adm jr., 3/2/92 +CT3 NC2 C 62.300 120.0000 ! ALLOW ALI POL PEP ARO + ! methylguanidinium, adm jr., 3/26/92 +CT3 NH1 C 50.000 120.0000 ! ALLOW ALI PEP POL ARO + ! NMA Vib Modes (LK) +CT3 OS CD 40.000 109.60 30.00 2.26510 ! ALLOW POL PEP + ! adm jr. 5/02/91, acetic acid pure solvent +CT3 S CT2 34.000 95.0000 ! ALLOW ALI SUL ION + ! expt. MeEtS, 3/26/92 (FL) +H NH1 C 34.000 123.0000 ! ALLOW PEP POL ARO + ! NMA Vib Modes (LK) +H NH1 CT1 35.000 117.0000 ! ALLOW PEP POL ARO ALI + ! NMA Vibrational Modes (LK) +H NH1 CT2 35.000 117.0000 ! ALLOW PEP POL ARO ALI + ! NMA Vibrational Modes (LK) +H NH1 CT3 35.000 117.0000 ! ALLOW PEP POL ARO ALI + ! NMA Vibrational Modes (LK) +H NH2 CC 50.000 120.0000 ! ALLOW POL PEP ARO + ! his, adm jr. 8/13/90 acetamide geometry and vibrations +H NH2 H 23.000 120.0000 ! ALLOW POL + ! adm jr. 8/13/90 acetamide geometry and vibrations +H NR1 CPH1 30.000 125.50 20.00 2.15000 ! ALLOW ARO + ! his, adm jr., 6/27/90 +H NR1 CPH2 30.000 127.00 20.00 2.14000 ! ALLOW ARO + ! his, adm jr., 6/27/90 +H NR3 CPH1 25.000 126.00 15.00 2.13000 ! ALLOW ARO + ! his, adm jr., 6/27/90 +H NR3 CPH2 25.000 126.00 15.00 2.09000 ! ALLOW ARO + ! his, adm jr., 6/27/90 +H OH1 CA 65.000 108.0000 ! ALLOW ALC ARO + ! JES 8/25/89 phenol +H OH1 CD 55.000 115.0000 ! ALLOW ALC ARO PEP POL + ! adm jr. 5/02/91, acetic acid pure solvent +H OH1 CT1 57.500 106.0000 ! ALLOW ALC ARO ALI + ! methanol vib fit EMB 11/21/89 +H OH1 CT2 57.500 106.0000 ! ALLOW ALC ARO ALI + ! methanol vib fit EMB 11/21/89 +H OH1 CT3 57.500 106.0000 ! ALLOW ALC ARO ALI + ! methanol vib fit EMB 11/21/89 +HA2 CP2 CP1 33.430 110.10 22.53 2.17900 ! ALLOW ALI PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +HA2 CP2 CP2 26.500 110.10 22.53 2.17900 ! ALLOW ALI PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +HA2 CP2 CP3 26.500 110.10 22.53 2.17900 ! ALLOW ALI PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +HA2 CP2 HA2 35.500 109.00 5.40 1.80200 ! ALLOW ALI PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +HA2 CP3 CP2 26.500 110.10 22.53 2.17900 ! ALLOW ALI PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +HA2 CP3 HA2 35.500 109.00 5.40 1.80200 ! ALLOW ALI PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +HA2 CS CT3 34.600 110.10 22.53 2.17900 ! ALLOW SUL + ! ethylthiolate 6-31+G* geom/freq, adm jr., 6/1/92 +HA2 CS HA2 35.500 108.40 14.00 1.77500 ! ALLOW SUL + ! methylthiolate 6-31+G* geom/freq, adm jr., 6/1/92 +HA3 CS HA3 35.500 108.40 14.00 1.77500 ! ALLOW SUL + ! methylthiolate 6-31+G* geom/freq, adm jr., 6/1/92 +HA1 CT1 C 33.000 109.50 30.00 2.16300 ! ALLOW ALI PEP POL ARO + ! alanine dipeptide, LK, replaced, adm jr., 5/09/91 +HA1 CT1 CD 33.000 109.50 30.00 2.16300 ! ALLOW ALI PEP POL ARO + ! adm jr. 5/02/91, acetic acid pure solvent +HA1 CT1 CT1 34.500 110.10 22.53 2.17900 ! ALLOW ALI + ! alkane update, adm jr., 3/2/92 +HA1 CT1 CT2 34.500 110.10 22.53 2.17900 ! ALLOW ALI + ! alkane update, adm jr., 3/2/92 +HA1 CT1 CT3 34.500 110.10 22.53 2.17900 ! ALLOW ALI + ! alkane update, adm jr., 3/2/92 +HA1 CT1 HA1 35.500 109.00 5.40 1.80200 ! TEST for test cpd + ! based on HA CT2 HA +HA2 CT2 C 33.000 109.50 30.00 2.16300 ! ALLOW ALI PEP POL ARO + ! alanine dipeptide, LK, replaced, adm jr., 5/09/91 +HA2 CT2 CA 49.300 107.5000 ! ALLOW ALI ARO + ! PARALLH19 (JES) +HA2 CT2 CC 33.000 109.50 30.00 2.16300 ! ALLOW ALI PEP POL ARO + ! adm jr. 4/05/91, for asn,asp,gln,glu and cters +HA2 CT2 CD 33.000 109.50 30.00 2.16300 ! ALLOW ALI PEP POL ARO + ! adm jr. 5/02/91, acetic acid pure solvent +HA2 CT2 CE1 45.00 111.50 ! + ! for 1-butene; from propene, yin/adm jr., 12/95 +HA2 CT2 CPH1 33.430 109.5000 ! ALLOW ARO + ! his, ADM JR., 7/22/89, from CT2CT2HA, U-B OMITTED +HA2 CT2 CT1 26.500 110.10 22.53 2.17900 ! ALLOW ALI + ! alkane frequencies (MJF), alkane geometries (SF) +HA2 CT2 CT2 26.500 110.10 22.53 2.17900 ! ALLOW ALI + ! alkane update, adm jr., 3/2/92 +HA2 CT2 CT3 34.600 110.10 22.53 2.17900 ! ALLOW ALI + ! alkane update, adm jr., 3/2/92 +HA2 CT2 HA2 35.500 109.00 5.40 1.80200 ! ALLOW ALI + ! alkane update, adm jr., 3/2/92 +HA3 CT3 C 33.000 109.50 30.00 2.16300 ! ALLOW ALI PEP POL ARO + ! alanine dipeptide, LK, replaced, adm jr., 5/09/91 +HA3 CT3 CA 49.300 107.5000 ! ALLOW ALI ARO + ! toluene, adm jr. 3/7/92 +HA3 CT3 CC 33.000 109.50 30.00 2.16300 ! ALLOW ALI PEP POL ARO + ! adm jr. 4/05/91, for asn,asp,gln,glu and cters +HA3 CT3 CD 33.000 109.50 30.00 2.16300 ! ALLOW ALI PEP POL ARO + ! adm jr. 5/02/91, acetic acid pure solvent +HA3 CT3 CE1 42.00 111.50 ! + ! for 2-butene, yin/adm jr., 12/95 +HA3 CT3 CPH1 33.430 109.5000 ! ALLOW ARO + ! his, ADM JR., 7/22/89, from CT2CT2HA, U-B OMITTED +HA3 CT3 CS 34.600 110.10 22.53 2.17900 ! ALLOW SUL + ! ethylthiolate 6-31+G* geom/freq, adm jr., 6/1/92 +HA3 CT3 CT1 33.430 110.10 22.53 2.17900 ! ALLOW ALI + ! alkane frequencies (MJF), alkane geometries (SF) +HA3 CT3 CT2 34.600 110.10 22.53 2.17900 ! ALLOW ALI + ! alkane update, adm jr., 3/2/92 +HA3 CT3 CT3 37.500 110.10 22.53 2.17900 ! ALLOW ALI + ! alkane update, adm jr., 3/2/92 +HA3 CT3 HA3 35.500 108.40 5.40 1.80200 ! ALLOW ALI + ! alkane update, adm jr., 3/2/92 +HE1 CE1 CE1 52.00 119.50 ! + ! for 2-butene, yin/adm jr., 12/95 +HE1 CE1 CE2 42.00 118.00 ! + ! for propene, yin/adm jr., 12/95 +HE1 CE1 CT2 40.00 116.00 ! + ! for 1-butene; from propene, yin/adm jr., 12/95 +HE1 CE1 CT3 22.00 117.00 ! + ! for propene, yin/adm jr., 12/95 +HE2 CE2 CE1 45.00 120.50 ! + ! for propene, yin/adm jr., 12/95 +HE2 CE2 CE2 55.50 120.50 ! + ! for ethene, yin/adm jr., 12/95 +HE2 CE2 HE2 19.00 119.00 ! + ! for propene, yin/adm jr., 12/95 +HB1 CP1 C 50.000 112.0000 ! ALLOW PEP PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +HB1 CP1 CC 50.000 112.0000 ! ALLOW PEP PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +HB1 CP1 CD 50.000 112.0000 ! ALLOW PEP POL PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +HB1 CP1 CP2 35.000 118.0000 ! ALLOW PEP PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +HB1 CT1 C 50.000 109.5000 ! ALLOW PEP + ! Alanine Dipeptide ab initio calc's (LK) +HB1 CT1 CC 50.000 109.5000 ! ALLOW PEP POL + ! adm jr. 4/05/91, for asn,asp,gln,glu and cters +HB1 CT1 CD 50.000 109.5000 ! ALLOW PEP POL + ! adm jr. 5/02/91, acetic acid pure solvent +HB1 CT1 CT1 35.000 111.0000 ! ALLOW PEP + ! Alanine Dipeptide ab initio calc's (LK) +HB1 CT1 CT2 35.000 111.0000 ! ALLOW PEP + ! Alanine Dipeptide ab initio calc's (LK) +HB1 CT1 CT3 35.000 111.0000 ! ALLOW PEP + ! Alanine Dipeptide ab initio calc's (LK) +HB2 CT2 C 50.000 109.5000 ! ALLOW PEP + ! Alanine Dipeptide ab initio calc's (LK) +HB2 CT2 CC 50.000 109.5000 ! ALLOW PEP POL + ! adm jr. 4/05/91, for asn,asp,gln,glu and cters +HB2 CT2 CD 50.000 109.5000 ! ALLOW PEP POL + ! adm jr. 5/02/91, acetic acid pure solvent +HB2 CT2 HB2 36.000 115.0000 ! ALLOW PEP + ! Alanine Dipeptide ab initio calc's (LK) +HC NC2 C 49.000 120.0000 ! ALLOW POL PEP ARO + ! 35.3->49.0 GUANIDINIUM (KK) +HC NC2 CT2 40.400 120.0000 ! ALLOW POL ALI + ! 107.5->120.0 to make planar Arg (KK) +HC NC2 CT3 40.400 120.0000 ! ALLOW POL ALI + ! methylguanidinium, adm jr., 3/26/92 +HC NC2 HC 25.000 120.0000 ! ALLOW POL + ! 40.0->25.0 GUANIDINIUM (KK) +HC NH2 CT2 50.000 111.0000 ! ALLOW POL + ! from HC NH2 CT3, neutral glycine, adm jr. +HC NH2 CT3 50.000 111.0000 ! ALLOW POL + ! methylamine geom/freq, adm jr., 6/2/92 +HC NH2 HC 39.000 106.5000 ! ALLOW POL + ! 40.0->25.0 GUANIDINIUM (KK) +HC NH3 CT1 30.000 109.50 20.00 2.07400 ! ALLOW POL ALI + ! new stretch and bend; methylammonium (KK 03/10/92) +HC NH3 CT2 30.000 109.50 20.00 2.07400 ! ALLOW POL ALI + ! new stretch and bend; methylammonium (KK 03/10/92) +HC NH3 CT3 30.000 109.50 20.00 2.07400 ! ALLOW POL ALI + ! new stretch and bend; methylammonium (KK 03/10/92) +HC NH3 HC 44.000 109.5000 ! ALLOW POL + ! new stretch and bend; methylammonium (KK 03/10/92) +HC NP CP1 33.000 109.50 4.00 2.05600 ! ALLOW POL ALI PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +HC NP CP3 33.000 109.50 4.00 2.05600 ! ALLOW POL ALI PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +HC NP HC 51.000 107.5000 ! ALLOW PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +HP CA CA 30.000 120.00 22.00 2.15250 ! ALLOW ARO + ! JES 8/25/89 benzene +HR1 CPH1 CPH1 22.000 130.00 15.00 2.21500 ! ALLOW ARO + ! adm jr., 6/27/90, his +HR3 CPH1 CPH1 25.000 130.00 20.00 2.20000 ! ALLOW ARO + ! adm jr., 3/24/92, maintain old aliphatic H VDW params +HS S CT2 38.800 95.0000 ! ALLOW SUL ION ALI + ! methanethiol pure solvent, adm jr., 6/22/92 +HS S CT3 43.000 95.0000 ! ALLOW SUL ION ALI + ! methanethiol pure solvent, adm jr., 6/22/92 +N C CP1 20.000 112.5000 ! ALLOW PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +N C CT1 20.000 112.5000 ! ALLOW ALI PEP POL ARO PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +N C CT2 20.000 112.5000 ! ALLOW ALI PEP POL ARO PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +N C CT3 20.000 112.5000 ! ALLOW ALI PEP POL ARO PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +N CP1 C 50.000 108.2000 ! ALLOW PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +N CP1 CC 50.000 108.2000 ! ALLOW PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +N CP1 CD 50.000 108.2000 ! ALLOW PRO PEP + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +N CP1 CP2 70.000 110.8000 ! ALLOW PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +N CP1 HB1 48.000 112.0000 ! ALLOW PEP PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +N CP3 CP2 70.000 110.5000 ! ALLOW PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +N CP3 HA2 48.000 108.0000 ! ALLOW PEP PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +NC2 C NC2 40.000 120.00 70.00 2.31 + ! mp2/6-311g** mgua vib data, adm jr., 1/04 + ! N-N distances: 2.29001, 2.31146, 2.33240 +NC2 CT2 CT2 67.700 107.5000 ! ALLOW ALI POL + ! arg, (DS) +NC2 CT2 HA2 56.500 107.5000 ! ALLOW ALI POL + ! mp2/6-311g** mgua vib data, adm jr., 1/04 +NC2 CT3 HA3 56.5000 107.5000 ! ALLOW ALI POL + ! mp2/6-311g** mgua vib data, adm jr., 1/04 +NH1 C CP1 80.000 116.5000 ! ALLOW PEP PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +NH1 C CT1 80.000 116.5000 ! ALLOW ALI PEP POL ARO + ! NMA Vib Modes (LK) +NH1 C CT2 80.000 116.5000 ! ALLOW ALI PEP POL ARO + ! NMA Vib Modes (LK) +NH1 C CT3 80.000 116.5000 ! ALLOW ALI PEP POL ARO + ! NMA Vib Modes (LK) +NH1 CT1 C 50.000 107.0000 ! ALLOW PEP POL ARO ALI + ! Alanine Dipeptide ab initio calc's (LK) +NH1 CT1 CC 50.000 107.0000 ! ALLOW PEP POL ARO ALI + ! adm jr. 4/05/91, for asn,asp,gln,glu and cters +NH1 CT1 CD 50.000 107.0000 ! ALLOW PEP POL ARO ALI + ! adm jr. 5/02/91, acetic acid pure solvent +NH1 CT1 CT1 70.000 113.5000 ! ALLOW ALI PEP POL ARO + ! Alanine Dipeptide ab initio calc's (LK) +NH1 CT1 CT2 70.000 113.5000 ! ALLOW ALI PEP POL ARO + ! Alanine Dipeptide ab initio calc's (LK) +NH1 CT1 CT3 70.000 113.5000 ! ALLOW ALI PEP POL ARO + ! Alanine Dipeptide ab initio calc's (LK) +NH1 CT1 HB1 48.000 108.0000 ! ALLOW PEP + ! Alanine Dipeptide ab initio calc's (LK) +NH1 CT2 C 50.000 107.0000 ! ALLOW PEP POL ARO ALI + ! Alanine Dipeptide ab initio calc's (LK) +NH1 CT2 CC 50.000 107.0000 ! ALLOW PEP POL ARO ALI + ! adm jr. 5/20/92, for asn,asp,gln,glu and cters +NH1 CT2 CD 50.000 107.0000 ! ALLOW PEP POL ARO ALI + ! adm jr. 5/02/91, acetic acid pure solvent +NH1 CT2 CT2 70.000 113.5000 ! ALLOW ALI PEP POL ARO + ! from NH1 CT1 CT2, for lactams, adm jr. +NH1 CT2 HA2 51.500 109.5000 ! ALLOW ALI PEP POL ARO + ! from NH1 CT3 HA, for lactams, adm jr. +NH1 CT2 HB2 48.000 108.0000 ! ALLOW PEP + ! Alanine Dipeptide ab initio calc's (LK) +NH1 CT3 HA3 51.500 109.5000 ! ALLOW ALI PEP POL ARO + ! NMA crystal (JCS) +NH2 CC CP1 80.000 112.5000 ! ALLOW ALI PEP POL ARO PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +NH2 CC CT1 50.000 116.50 50.00 2.45000 ! ALLOW ALI PEP POL ARO + ! adm jr. 8/13/90 acetamide geometry and vibrations +NH2 CC CT2 50.000 116.50 50.00 2.45000 ! ALLOW ALI PEP POL ARO + ! adm jr. 8/13/90 acetamide geometry and vibrations +NH2 CC CT3 50.000 116.50 50.00 2.45000 ! ALLOW ALI PEP POL ARO + ! adm jr. 8/13/90 acetamide geometry and vibrations +NH2 CC HA1 44.000 111.00 50.00 1.98000 ! ALLOW POL + ! adm jr., 5/13/91, formamide geometry and vibrations +NH2 CT2 HB2 38.000 109.50 50.00 2.14000 + !from NH2 CT3 HA, neutral glycine, adm jr. +NH2 CT2 CD 52.000 108.0000 + !from CT2 CT2 CD, neutral glycine, adm jr. +NH2 CT2 CT2 67.700 110.0000 ! ALLOW ALI POL + !from NH3 CT2 CT2, neutral lysine +NH2 CT2 HA2 38.000 109.50 50.00 2.14000 + !from NH2 CT3 HA, neutral lysine +NH2 CT3 HA3 38.000 109.50 50.00 2.14000 ! ALLOW POL + ! methylamine geom/freq, adm jr., 6/2/92 +NH3 CT1 C 43.700 110.0000 ! ALLOW PEP POL ARO ALI + ! new aliphatics, adm jr., 2/3/92 +NH3 CT1 CC 43.700 110.0000 ! ALLOW PEP POL ARO ALI + ! adm jr. 4/05/91, for asn,asp,gln,glu and cters +NH3 CT1 CT1 67.700 110.0000 ! ALLOW ALI POL + ! new aliphatics, adm jr., 2/3/92 +NH3 CT1 CT2 67.700 110.0000 ! ALLOW ALI POL + ! new aliphatics, adm jr., 2/3/92 +NH3 CT1 CT3 67.700 110.0000 ! ALLOW ALI POL + ! new aliphatics, adm jr., 2/3/92 +NH3 CT1 HB1 51.500 107.5000 ! ALLOW ALI POL PEP + ! new aliphatics, adm jr., 2/3/92 +NH3 CT2 C 43.700 110.0000 ! ALLOW PEP POL ARO ALI + ! alanine (JCS) +NH3 CT2 CC 43.700 110.0000 ! ALLOW PEP POL ARO ALI + ! adm jr. 4/05/91, for asn,asp,gln,glu and cters +NH3 CT2 CD 43.700 110.0000 ! ALLOW PEP POL ARO ALI + ! adm jr. 5/02/91, acetic acid pure solvent +NH3 CT2 CT2 67.700 110.0000 ! ALLOW ALI POL + ! methylammonium +NH3 CT2 CT3 67.700 110.0000 ! ALLOW ALI POL + ! ethylammonium +NH3 CT2 HA2 45.000 107.50 35.00 2.10100 ! ALLOW ALI POL + ! new stretch and bend; methylammonium (KK 03/10/92) +NH3 CT2 HB2 51.500 107.5000 ! ALLOW ALI POL PEP + ! for use on NTER -- from NH3 CT2HA (JCS) -- (LK) +NH3 CT3 HA3 45.000 107.50 35.00 2.10100 ! ALLOW ALI POL + ! new stretch and bend; methylammonium (KK 03/10/92) +NP CP1 C 50.000 106.0000 ! ALLOW PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +NP CP1 CC 50.000 106.0000 ! ALLOW PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +NP CP1 CD 50.000 106.0000 ! ALLOW PRO PEP + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +NP CP1 CP2 70.000 108.5000 ! ALLOW PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +NP CP1 HB1 51.500 107.5000 ! ALLOW ALI POL PEP PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +NP CP3 CP2 70.000 108.5000 ! ALLOW PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +NP CP3 HA2 51.500 109.1500 ! ALLOW PEP PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +NR1 CPH1 CPH1 130.000 106.0000 ! ALLOW ARO + ! his, ADM JR., 7/20/89 +NR1 CPH1 CT2 45.800 124.0000 ! ALLOW ARO + ! his, ADM JR., 7/22/89, FC FROM CA CT2CT +NR1 CPH1 CT3 45.800 124.0000 ! ALLOW ARO + ! his, ADM JR., 7/22/89, FC FROM CA CT2CT +NR1 CPH1 HR3 25.000 124.00 20.00 2.14000 ! ALLOW ARO + ! adm jr., 3/24/92, maintain old aliphatic H VDW params +NR1 CPH2 HR1 25.000 122.50 20.00 2.14000 ! ALLOW ARO + ! his, adm jr., 6/27/90 +NR2 CPH1 CPH1 130.000 110.0000 ! ALLOW ARO + ! his, ADM JR., 7/20/89 +NR2 CPH1 CT2 45.800 120.0000 ! ALLOW ARO + ! his, ADM JR., 7/22/89, FC FROM CA CT2CT +NR2 CPH1 HR3 25.000 120.00 20.00 2.14000 ! ALLOW ARO + ! adm jr., 3/24/92, maintain old aliphatic H VDW params +NR2 CPH2 HR1 25.000 125.00 20.00 2.12000 ! ALLOW ARO + ! his, adm jr., 6/27/90 +NR2 CPH2 NR1 130.000 112.5000 ! ALLOW ARO + ! his, adm jr., 6/27/90 +NR3 CPH1 CPH1 145.000 108.0000 ! ALLOW ARO + ! his, ADM JR., 7/20/89 +NR3 CPH1 CT2 45.800 122.0000 ! ALLOW ARO + ! his, ADM JR., 7/22/89, FC FROM CA CT2CT +NR3 CPH1 HR1 22.000 122.00 15.00 2.18000 ! ALLOW ARO + ! his, adm jr., 6/27/90 +NR3 CPH2 HR2 32.000 126.00 25.00 2.14000 ! ALLOW ARO + ! his, adm jr., 6/27/90 +NR3 CPH2 NR3 145.000 108.0000 ! ALLOW ARO + ! his, ADM JR., 7/20/89 +O C CP1 80.000 118.0000 ! ALLOW PEP PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +O C CT1 80.000 121.0000 ! ALLOW ALI PEP POL ARO + ! Alanine Dipeptide ab initio calc's (LK) +O C CT2 80.000 121.0000 ! ALLOW ALI PEP POL ARO + ! Alanine Dipeptide ab initio calc's (LK) +O C CT3 80.000 121.0000 ! ALLOW ALI PEP POL ARO + ! Alanine Dipeptide ab initio calc's (LK) +O C H 50.000 121.7000 ! ALLOW PEP POL ARO + ! acetaldehyde (JCS) +O C N 80.000 122.5000 ! ALLOW PRO PEP POL ARO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +O C NH1 80.000 122.5000 ! ALLOW PEP POL ARO + ! NMA Vib Modes (LK) +O CC CP1 80.000 118.0000 ! ALLOW ALI PEP POL ARO PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +O CC CT1 15.000 121.00 50.00 2.44000 ! ALLOW ALI PEP POL ARO + ! adm jr. 4/10/91, acetamide update +O CC CT2 15.000 121.00 50.00 2.44000 ! ALLOW ALI PEP POL ARO + ! adm jr. 4/10/91, acetamide update +O CC CT3 15.000 121.00 50.00 2.44000 ! ALLOW ALI PEP POL ARO + ! adm jr. 4/10/91, acetamide update +O CC HA1 44.000 122.0000 ! ALLOW POL + ! adm jr., 5/13/91, formamide geometry and vibrations +O CC NH2 75.000 122.50 50.00 2.37000 ! ALLOW POL PEP ARO + ! adm jr. 4/10/91, acetamide update +OB CD CP1 70.000 125.00 20.00 2.44200 ! ALLOW ALI PEP POL ARO PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +OB CD CT1 70.000 125.00 20.00 2.44200 ! ALLOW ALI PEP POL ARO + ! adm jr. 5/02/91, acetic acid pure solvent +OB CD CT2 70.000 125.00 20.00 2.44200 ! ALLOW ALI PEP POL ARO + ! adm jr. 5/02/91, acetic acid pure solvent +OB CD CT3 70.000 125.00 20.00 2.44200 ! ALLOW ALI PEP POL ARO + ! adm jr. 5/02/91, acetic acid pure solvent +OC CA CA 40.000 120.0000 ! ALLOW POL ARO + ! adm jr. 8/27/91, phenoxide +OC CC CP1 40.000 118.00 50.00 2.38800 ! ALLOW ALI PEP POL ARO ION PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +OC CC CT1 40.000 118.00 50.00 2.38800 ! ALLOW ALI PEP POL ARO ION + ! adm jr. 7/23/91, correction, ACETATE (KK) +OC CC CT2 40.000 118.00 50.00 2.38800 ! ALLOW ALI PEP POL ARO ION + ! adm jr. 7/23/91, correction, ACETATE (KK) +OC CC CT3 40.000 118.00 50.00 2.38800 ! ALLOW ALI PEP POL ARO ION + ! adm jr. 7/23/91, correction, ACETATE (KK) +OC CC OC 100.000 124.00 70.00 2.22500 ! ALLOW POL ION PEP ARO + ! adm jr. 7/23/91, correction, ACETATE (KK) +OC CT2 CT3 65.000 122.0000 ! ALLOW ALC + ! ethoxide 6-31+G* geom/freq, adm jr., 6/1/92 +OC CT2 HA2 65.000 118.3000 ! ALLOW ALC + ! ethoxide 6-31+G* geom/freq, adm jr., 6/1/92 +OC CT3 HA3 65.000 118.3000 ! ALLOW ALC + ! methoxide 6-31+G* geom/freq, adm jr., 6/1/92 +OH1 CA CA 45.200 120.0000 ! ALLOW ARO ALC + ! PARALLH19 WITH [122.3] (JES) +OH1 CD CT2 55.000 110.5000 ! ALLOW ALI PEP POL ARO ALC + ! adm jr, 10/17/90, acetic acid vibrations +OH1 CD CT3 55.000 110.5000 ! ALLOW ALI PEP POL ARO ALC + ! adm jr, 10/17/90, acetic acid vibrations +OH1 CD OB 50.000 123.00 210.00 2.26200 ! ALLOW PEP POL ARO ALC + ! adm jr, 10/17/90, acetic acid vibrations +OH1 CT1 CT1 75.700 110.1000 ! ALLOW ALI ALC ARO + ! MeOH, EMB, 10/10/89 +OH1 CT1 CT3 75.700 110.1000 ! ALLOW ALI ALC ARO + ! MeOH, EMB, 10/10/89 +OH1 CT1 HA1 45.900 108.8900 ! ALLOW ALI ALC ARO + ! MeOH, EMB, 10/10/89 +OH1 CT2 CT1 75.700 110.1000 ! ALLOW ALI ALC ARO + ! MeOH, EMB, 10/10/89 +OH1 CT2 CT2 75.700 110.1000 ! ALLOW ALI ALC ARO + ! MeOH, EMB, 10/10/89 +OH1 CT2 CT3 75.700 110.1000 ! ALLOW ALI ALC ARO + ! MeOH, EMB, 10/10/89 +OH1 CT2 HA2 45.900 108.8900 ! ALLOW ALI ALC ARO + ! MeOH, EMB, 10/10/89 +OH1 CT3 HA3 45.900 108.8900 ! ALLOW ALI ALC ARO + ! MeOH, EMB, 10/10/89 +OS CD CP1 55.000 109.00 20.00 2.32600 ! ALLOW POL PEP PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +OS CD CT1 55.000 109.00 20.00 2.32600 ! ALLOW POL PEP + ! adm jr., 4/05/91, for PRES CT1 from methylacetate +OS CD CT2 55.000 109.00 20.00 2.32600 ! ALLOW POL PEP + ! adm jr., 4/05/91, for PRES CT1 from methylacetate +OS CD CT3 55.000 109.00 20.00 2.32600 ! ALLOW POL PEP + ! adm jr., 4/05/91, for PRES CT1 from methylacetate +OS CD OB 90.000 125.90 160.00 2.25760 ! ALLOW PEP POL + ! adm jr. 3/19/92, from lipid methyl acetate +OS CT2 HA2 60.000 109.5000 ! ALLOW PEP POL + ! adm jr. 4/05/91, for PRES CT1 from methyl acetate +OS CT3 HA3 60.000 109.5000 ! ALLOW PEP POL + ! adm jr. 4/05/91, for PRES CT1 from methyl acetate +S CT2 CT1 58.000 112.5000 ! ALLOW ALI SUL ION + ! as in expt.MeEtS & DALC crystal, 5/15/92 +S CT2 CT2 58.000 114.5000 ! ALLOW ALI SUL ION + ! expt. MeEtS, 3/26/92 (FL) +S CT2 CT3 58.000 114.5000 ! ALLOW ALI SUL ION + ! expt. MeEtS, 3/26/92 (FL) +S CT2 HA2 46.100 111.3000 ! ALLOW ALI SUL ION + ! vib. freq. and HF/6-31G* geo. (DTN) 8/24/90 +S CT3 HA3 46.100 111.3000 ! ALLOW ALI SUL ION + ! vib. freq. and HF/6-31G* geo. (DTN) 8/24/90 +SM CT2 CT1 58.000 112.5000 ! ALLOW ALI SUL ION + ! as in expt.MeEtS & DALC crystal, 5/15/92 +SM CT2 CT3 58.000 112.5000 ! ALLOW ALI SUL ION + ! diethyldisulfide, as in expt.MeEtS & DALC crystal, 5/15/92 +SM CT2 HA2 38.000 111.0000 ! ALLOW ALI SUL ION + ! new S-S atom type 8/24/90 +SM CT3 HA3 38.000 111.0000 ! ALLOW ALI SUL ION + ! new S-S atom type 8/24/90 +SM SM CT2 72.500 103.3000 ! ALLOW ALI SUL ION + ! expt. dimethyldisulfide, 3/26/92 (FL) +SM SM CT3 72.500 103.3000 ! ALLOW ALI SUL ION + ! expt. dimethyldisulfide, 3/26/92 (FL) +SS CS CT3 55.000 118.0000 ! ALLOW SUL + ! ethylthiolate 6-31+G* geom/freq, adm jr., 6/1/92 +SS CS HA2 40.000 112.3000 ! ALLOW SUL + ! methylthiolate 6-31+G* geom/freq, adm jr., 6/1/92 +SS CS HA3 40.000 112.3000 ! ALLOW SUL + ! methylthiolate 6-31+G* geom/freq, adm jr., 6/1/92 +O CD HR1 75.000 121.0000 ! acetaldehyde, benzaldehyde, 3ALP, retinal +!For GLU/HSP, Zhu +NH1 CT1 CT2A 70.000 113.5000 ! from NH1 CT1 CT2 +HB1 CT1 CT2A 35.000 111.0000 ! from HB1 CT1 CT2 +CT2A CT1 C 52.000 108.0000 ! from CT2 CT1 C +CT1 CT2A HA2 26.500 110.1000 22.53 2.17900 ! from HA2 CT2 CT1 +CT1 CT2A CT2 58.350 113.5000 11.16 2.56100 ! from CT2 CT2 CT1 +HA2 CT2A HA2 35.500 109.0000 5.40 1.80200 ! from HA2 CT2 HA2 +HA2 CT2A CT2 26.500 110.1000 22.53 2.17900 ! from HA2 CT2 CT2 +CT2A CT2 HA2 26.500 110.1000 22.53 2.17900 ! from HA2 CT2 CT2 +CT2A CT2 CC 52.000 108.0000 ! from CT2 CT2 CC +CT1 CT2A CPH1 58.350 113.0000 ! from CT1 CT2 CPH1 +HA2 CT2A CPH1 33.430 109.5000 ! from HA2 CT2 CPH1 +CT2A CPH1 CPH1 45.800 130.0000 ! from CT2 CPH1 CPH1 +CT2A CPH1 NR3 45.800 122.0000 ! from NR3 CPH1 CT2 +!ASP, CT2->CT2A, jshim +CT1 CT2A CC 52.000 108.0000 ! from CT1 CT2 CC +HA2 CT2A CC 33.000 109.5000 30.00 2.16300 ! from HA2 CT2 CC +OC CC CT2A 40.000 118.0000 50.00 2.38800 ! from OC CC CT2 +NH3 CT1 CT2A 67.700 110.0000 ! from NH3 CT1 CT2 +CT2A CT1 CD 52.000 108.0000 ! from CT2 CT1 CD +! RESI CYSM and PRES CYSD +NH2 CT1 CS 67.700 110.0000 ! from NH2 CT1 CT2 , kevo +CS CT1 C 52.000 108.0000 ! from CT2 CT1 C , kevo +CS CT1 CC 52.000 108.0000 ! from CT2 CT1 CC , kevo +CS CT1 CD 52.000 108.0000 ! from CT2 CT1 CD , kevo +HB1 CT1 CS 35.000 111.0000 ! from HB1 CT1 CT2 , kevo +NH1 CT1 CS 70.000 113.5000 ! from NH1 CT1 CT2 , kevo +NH3 CT1 CS 67.700 110.0000 ! from NH3 CT1 CT2 , kevo +SS CS CT1 55.000 118.0000 ! from SS CS CT3 , kevo +HA2 CS CT1 34.600 110.10 22.53 2.17900 ! from HA2 CS CT3 to be consistent with SS CS CT1, kevo +! PRES SERD +OC CT2 CT1 65.000 122.0000 ! from OC CT2 CT3 , kevo + +DIHEDRALS +! +!V(dihedral) = Kchi(1 + cos(n(chi) - delta)) +! +!Kchi: kcal/mole +!n: multiplicity +!delta: degrees +! +!atom types Kchi n delta +! +!Neutral N and C termini +NH2 CT1 C O 0.0000 1 0.00 +NH2 CT2 C O 0.0000 1 0.00 ! Neutral Gly Nterminus +NH2 CT1 C NH1 0.0000 1 0.00 +NH2 CT1 C N 0.0000 1 0.00 +NH2 CT2 C NH1 0.0000 1 0.00 ! Neutral Gly Nterminus +NH2 CT2 C N 0.0000 1 0.00 ! NNEU +NH2 CT1 CT2A HA2 0.2000 3 0.00 ! From X CT1 CT2 X +H NH2 CT1 CT1 0.0000 1 0.00 +H NH2 CT1 C 0.0000 1 0.00 +H NH2 CT1 CD 0.0000 1 0.00 +H NH2 CT2 C 0.0000 1 0.00 ! Neutral Gly Nterminus +H NH2 CT2 CD 0.0000 1 0.00 ! Neutral Gly Nterminus +H NH2 CT1 HB1 0.1100 3 0.00 ! From LSN HC-NH2-CT2-HA +H NH2 CT2 HB2 0.1100 3 0.00 ! From LSN HC-NH2-CT2-HA, Neutral Gly Nterminus +H NH2 CT1 CT2 0.1100 3 0.00 ! From LSN HC-NH2-CT2-CT2 +H NH2 CT1 CT2A 0.1100 3 0.00 ! From LSN HC-NH2-CT2-CT2 +H NH2 CT1 CT3 0.1100 3 0.00 ! From LSN HC-NH2-CT2-CT2 +CC CT2A CT1 NH2 0.6800 1 180.00 ! From CC CT2A CT1 NH1 +CC CT2A CT1 NH2 0.1000 2 180.00 +CC CT2A CT1 NH2 0.3800 3 0.00 +CD CT1 CT2A CC 1.6100 1 180.00 ! From C CT1 CT2A CC +CD CT1 CT2A CC 1.2900 2 180.00 +CD CT1 CT2A CC 0.5900 3 180.00 + +!Indole/Tryptophan +CAI CA CA CAI 3.1000 2 180.00 ! from CA CA CA CA +CA CPT CPT CA 3.0000 2 180.00 ! atm, methylindole, 1/17/04 +CAI CPT CPT CAI 3.0000 2 180.00 ! atm, methylindole, 1/17/04 +CA CY CPT CA 3.0000 2 180.00 ! atm, methylindole, 1/17/04 +CA CY CPT CAI 3.0000 2 180.00 ! atm, methylindole, 1/17/04 +CA NY CPT CA 3.0000 2 180.00 ! atm, methylindole, 1/17/04 +CPT CA CA CA 3.0000 2 180.00 ! JWK 05/14/91 fit to indole +CPT CPT CA CA 3.0000 2 180.00 ! JWK 05/14/91 fit to indole +CA NY CPT CAI 3.0000 2 180.00 ! atm, methylindole, 1/17/04 +CPT CAI CA CA 3.0000 2 180.00 ! JWK 05/14/91 fit to indole +CPT CPT CAI CA 3.0000 2 180.00 ! JWK 05/14/91 fit to indole +CPT CPT CY CA 5.0000 2 180.00 ! atm, methylindole, 1/17/04 +CPT CPT NY CA 6.5000 2 180.00 ! atm, methylindole, 1/17/04 +CT3 CY CPT CA 2.5000 2 180.00 ! atm, methylindole, r6r5 +CT3 CY CPT CAI 2.5000 2 180.00 ! atm, methylindole, r6r5 +CT3 CY CPT CPT 3.0000 2 180.00 ! atm, methylindole, meth +CT2 CY CPT CA 2.5000 2 180.00 ! atm, methylindole, r6r5 +CT2 CY CPT CAI 2.5000 2 180.00 ! atm, methylindole, r6r5 +CT2 CY CPT CPT 3.0000 2 180.00 ! atm, methylindole, meth +CY CA NY CPT 6.0000 2 180.00 ! atm, methylindole, 1/17/04 +CY CPT CA CA 4.0000 2 180.00 ! atm, methylindole, 1/17/04 +CY CPT CPT CA 4.0000 2 180.00 ! atm, methylindole, 1/17/04 +CY CPT CAI CA 4.0000 2 180.00 ! atm, methylindole, 1/17/04 +CY CPT CPT CAI 4.0000 2 180.00 ! atm, methylindole, 1/17/04 +H NY CA CY 0.0500 2 180.00 ! atm, methylindole, 1/17/04 +H NY CPT CA 0.2000 2 180.00 ! atm, methylindole, 1/17/04 +H NY CPT CAI 0.2000 2 180.00 ! atm, methylindole, 1/17/04 +H NY CPT CPT 0.8500 2 180.00 ! atm, methylindole, 1/17/04 +HP CAI CA CA 4.2000 2 180.00 ! from HP CA CA CA +HP CA CA CPT 3.0000 2 180.00 ! JWK 05/14/91 fit to indole +HP CA CPT CPT 3.0000 2 180.00 ! JWK indole 05/14/91 +HP CA CPT CY 4.0000 2 180.00 ! atm, methylindole, 1/17/04 +HP CA CA CAI 4.2000 2 180.00 ! from HP CA CA CA +HP CA CAI CPT 3.0000 2 180.00 ! from HP CA CA CPT +HP CAI CA HP 2.4000 2 180.00 ! from HP CA CA HP +HP CAI CPT CPT 3.0000 2 180.00 ! from HP CA CPT CPT +HP CAI CPT CY 4.0000 2 180.00 ! from HP CA CPT CY, r6r5 +HP CA CY CPT 2.8000 2 180.00 ! adm jr., 12/30/91, for jwk +HP CA CY CT3 1.2000 2 180.00 ! atm, methylindole +HP CA CY CT2 1.2000 2 180.00 ! atm, methylindole +HP CA NY CPT 2.6000 2 180.00 ! adm jr., 12/30/91, for jwk +HP CA NY H 0.4000 2 180.00 ! JWK 05/14/91 fit to indole +HP CY CA HP 1.0000 2 180.00 ! JWK 05/14/91 fit to indole +HP CY CPT CA 2.8000 2 180.00 ! JWK 05/14/91 fit to indole +HP CY CPT CAI 2.8000 2 180.00 ! JWK 05/14/91 fit to indole +HP CY CPT CPT 2.6000 2 180.00 ! JWK 05/14/91 fit to indole +NY CA CY CPT 5.0000 2 180.00 ! atm, methylindole, 1/17/04 +NY CA CY CT3 2.5000 2 180.00 ! atm, methylindole, from NY CA CY CT3 +NY CA CY CT2 2.5000 2 180.00 ! atm, methylindole, from NY CA CY CT3 +NY CA CY HP 3.5000 2 180.00 ! JWK indole 05/14/91 +NY CPT CA CA 3.0000 2 180.00 ! atm, methylindole, 1/17/04, r6r5 +NY CPT CA HP 3.0000 2 180.00 ! JWK 05/14/91 fit to indole, r6r5 +NY CPT CPT CA 4.0000 2 180.00 ! atm, methylindole, 1/17/04, bfly +NY CPT CAI CA 3.0000 2 180.00 ! atm, methylindole, 1/17/04 +NY CPT CAI HP 3.0000 2 180.00 ! JWK 05/14/91 fit to indole, r6r5 +NY CPT CPT CAI 4.0000 2 180.00 ! atm, methylindole, 1/17/04, bfly +NY CPT CPT CY 6.5000 2 180.00 ! JWK 05/14/91 fit to indole, r5 t1 +CT3 CT2 CY CA 0.3800 2 0.00 ! trp, from ethylbenzene, adm jr., 3/7/92 +CT3 CT2 CY CPT 0.2500 2 180.00 ! atm 1/14/04 3-ethylindole +CT3 CT2 CY CPT 0.3000 3 0.00 ! atm 1/14/04 3-ethylindole +HA3 CT3 CY CA 0.0100 3 0.00 ! atm, methylindole, 1/17/04 +HA3 CT3 CY CPT 0.2000 3 0.00 ! atm, methylindole, 1/17/04 +HA2 CT2 CY CA 0.0100 3 0.00 ! atm, methylindole, 1/17/04 +HA2 CT2 CY CPT 0.2000 3 0.00 ! atm, methylindole, 1/17/04 +X CS SS X 0.0000 3 0.20 ! guess + !from methanethiol, HS S CT3 HA + !adm jr., 7/01 +C CT1 NH1 C 0.2000 1 180.00 ! ALLOW PEP + ! ala dipeptide update for new C VDW Rmin, adm jr., 3/3/93c +C CT2 NH1 C 0.2000 1 180.00 ! ALLOW PEP + ! ala dipeptide update for new C VDW Rmin, adm jr., 3/3/93c +C N CP1 C 0.8000 3 0.00 ! ALLOW PRO PEP + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +CA CA CA CA 3.1000 2 180.00 ! ALLOW ARO + ! JES 8/25/89 +!CA CT2 CT1 C 0.0400 3 0.00 ! ALLOW ARO + ! 2.7 kcal/mole CH3 rot in ethylbenzene, adm jr, 3/7/92 +CC CP1 N C 0.8000 3 0.00 ! ALLOW PRO PEP + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +CC CT1 CT2 CA 0.0400 3 0.00 ! ALLOW ARO + ! 2.7 kcal/mole CH3 rot in ethylbenzene, adm jr, 3/7/92 +CC CT1 NH1 C 0.2000 1 180.00 ! ALLOW PEP POL + ! ala dipeptide update for new C VDW Rmin, adm jr., 3/3/93c +!CC CT2 NH1 C 0.2000 1 180.00 ! ALLOW PEP POL +! ! Alanine dipeptide; NMA; acetate; etc. adm jr., 3/3/93c +CC CT2 NH1 C 2.0000 1 180.00 ! ALLOW PEP POL + ! Based on Gly3 data from graf et al, RB 7/1/11 +CD CP1 N C 0.0000 1 180.00 ! ALLOW PRO PEP + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +CD CT1 NH1 C 0.2000 1 180.00 ! ALLOW PEP POL + ! ala dipeptide update for new C VDW Rmin, adm jr., 3/3/93c +!CD CT2 NH1 C 0.2000 1 180.00 ! ALLOW PEP POL +! ! Alanine dipeptide; NMA; acetate; etc. backbon adm jr., 3/3/93c +CD CT2 NH1 C 2.0000 1 180.00 ! ALLOW PEP POL + ! Based on Gly3 data from graf et al, RB 7/1/11 +CE1 CE1 CT3 HA3 0.0300 3 0.00 ! + ! for butene, yin/adm jr., 12/95 +CE2 CE1 CT2 CT3 0.5000 1 180.00 ! + ! 1-butene, adm jr., 2/00 update +CE2 CE1 CT2 CT3 1.3000 3 180.00 ! + ! 1-butene, adm jr., 2/00 update +CE2 CE1 CT2 HA2 0.1200 3 0.00 ! + ! for butene, yin/adm jr., 12/95 +CE2 CE1 CT3 HA3 0.0500 3 180.00 ! + ! for propene, yin/adm jr., 12/95 +CP1 C N CP1 2.7500 2 180.00 ! ALLOW PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +CP1 C N CP1 0.3000 4 0.00 ! ALLOW PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +CP2 CP1 N C 0.8000 3 0.00 ! ALLOW PRO PEP + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +CP2 CP3 N C 0.0000 3 180.00 ! ALLOW PRO PEP + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +CP2 CP3 N CP1 0.1000 3 0.00 ! ALLOW PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +CP2 CP3 NP CP1 0.0800 3 0.00 ! ALLOW PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +CP3 N C CP1 2.7500 2 180.00 ! ALLOW PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +CP3 N C CP1 0.3000 4 0.00 ! ALLOW PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +CP3 N CP1 C 0.1000 3 0.00 ! ALLOW PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +CP3 N CP1 CC 0.1000 3 0.00 ! ALLOW PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +CP3 N CP1 CP2 0.1000 3 0.00 ! ALLOW PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +CP3 NP CP1 C 0.0800 3 0.00 ! ALLOW PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +CP3 NP CP1 CC 0.0800 3 0.00 ! ALLOW PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +CP3 NP CP1 CD 0.0800 3 0.00 ! ALLOW PRO PEP + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +CP3 NP CP1 CP2 0.0800 3 0.00 ! ALLOW PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +CPH2 NR1 CPH1 CPH1 14.0000 2 180.00 ! ALLOW ARO + ! his, ADM JR., 7/20/89 +CPH2 NR2 CPH1 CPH1 14.0000 2 180.00 ! ALLOW ARO + ! his, ADM JR., 7/20/89 +CPH2 NR3 CPH1 CPH1 12.0000 2 180.00 ! ALLOW ARO + ! his, ADM JR., 7/20/89 +CT1 C N CP1 2.7500 2 180.00 ! ALLOW PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +CT1 C N CP1 0.3000 4 0.00 ! ALLOW PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +CT1 C N CP3 2.7500 2 180.00 ! ALLOW PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +CT1 C N CP3 0.3000 4 0.00 ! ALLOW PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +CT1 C NH1 CT1 1.6000 1 0.00 ! ALLOW PEP + ! Revised to adjust NMA cis/trans energy difference. (LK) +CT1 C NH1 CT1 2.5000 2 180.00 ! ALLOW PEP + ! Gives appropriate NMA cis/trans barrier. (LK) +CT1 CT1 NH1 C 1.8000 1 0.00 ! ALLOW PEP + ! ala dipeptide update for new C VDW Rmin, adm jr., 3/3/93c +CT1 NH1 C CP1 1.6000 1 0.00 ! ALLOW PEP PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +CT1 NH1 C CP1 2.5000 2 180.00 ! ALLOW PEP PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +CT2 C N CP1 2.7500 2 180.00 ! ALLOW PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +CT2 C N CP1 0.3000 4 0.00 ! ALLOW PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +CT2 C N CP3 2.7500 2 180.00 ! ALLOW PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +CT2 C N CP3 0.3000 4 0.00 ! ALLOW PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +CT2 C NH1 CT1 1.6000 1 0.00 ! ALLOW PEP + ! Revised to adjust NMA cis/trans energy difference. (LK) +CT2 C NH1 CT1 2.5000 2 180.00 ! ALLOW PEP + ! Gives appropriate NMA cis/trans barrier. (LK) +CT2 C NH1 CT2 1.6000 1 0.00 ! ALLOW PEP + ! Revised to adjust NMA cis/trans energy difference. (LK) +CT2 C NH1 CT2 2.5000 2 180.00 ! ALLOW PEP + ! Gives appropriate NMA cis/trans barrier. (LK) +CT2 C NH1 CT3 1.6000 1 0.00 ! ALLOW PEP + ! from CT2 C NH1 CT2, adm jr. 10/21/96 +CT2 C NH1 CT3 2.5000 2 180.00 ! ALLOW PEP + ! from CT2 C NH1 CT2, adm jr. 10/21/96 +CT2 CA CA CA 3.1000 2 180.00 ! ALLOW ARO + ! JES 8/25/89 toluene and ethylbenzene +CT2 CPH1 NR1 CPH2 3.0000 2 180.00 ! ALLOW ARO + ! his, ADM JR., 7/22/89, FROM HA CPH1 NR1 CPH2 +CT2 CPH1 NR2 CPH2 3.0000 2 180.00 ! ALLOW ARO + ! his, ADM JR., 7/22/89, FROM HA CPH1 NR2 CPH2 +CT2 CPH1 NR3 CPH2 2.5000 2 180.00 ! ALLOW ARO + ! his, adm jr., 6/27/90 +CT2 CT1 NH1 C 1.8000 1 0.00 ! ALLOW PEP + ! ala dipeptide update for new C VDW Rmin, adm jr., 3/3/93c +CT2 CT2 CPH1 CPH1 0.4000 1 0.00 ! ALLOW ARO + ! 4-methylimidazole 4-21G//6-31G* rot bar. ADM JR., 9/4/89 +!aliphatic chain parameters compatible with the revised side-chain parameters, from all22_carb>>all27_lip>>all31 + ! lower butane gauche conformer +CT2 CT2 CT2 CT2 0.10 2 180.00 ! alkane, 4/98, adm jr. +CT2 CT2 CT2 CT2 0.15 4 0.00 ! alkane, 4/98, adm jr. +CT2 CT2 CT2 CT2 0.10 6 180.00 ! alkane, 4/98, adm jr. +CT2 CT2 CT2 CT3 0.10 2 180.00 ! alkane, 4/98, adm jr. +CT2 CT2 CT2 CT3 0.15 4 0.00 ! alkane, 4/98, adm jr. +CT2 CT2 CT2 CT3 0.10 6 180.00 ! alkane, 4/98, adm jr. +! +CT2 CT2 NH1 C 1.8000 1 0.00 ! ALLOW PEP + ! from CT2 CT1 NH1 C, for lactams, adm jr. +CT2 NH1 C CP1 1.6000 1 0.00 ! ALLOW PEP PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +CT2 NH1 C CP1 2.5000 2 180.00 ! ALLOW PEP PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +CT2 NH1 C CT1 1.6000 1 0.00 ! ALLOW PEP + ! Revised to adjust NMA cis/trans energy difference. (LK) +CT2 NH1 C CT1 2.5000 2 180.00 ! ALLOW PEP + ! Gives appropriate NMA cis/trans barrier. (LK) +CT2 SM SM CT2 1.0000 1 0.00 ! ALLOW ALI SUL ION + ! improved CSSC dihedral in DMDS 5/15/92 (FL) +CT2 SM SM CT2 4.1000 2 0.00 ! ALLOW ALI SUL ION + ! mp 6-311G** dimethyldisulfide, 3/26/92 (FL) +CT2 SM SM CT2 0.9000 3 0.00 ! ALLOW ALI SUL ION + ! improved CSSC dihedral in DMDS 5/15/92 (FL) +CT3 C N CP1 2.7500 2 180.00 ! ALLOW PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +CT3 C N CP1 0.3000 4 0.00 ! ALLOW PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +CT3 C N CP3 2.7500 2 180.00 ! ALLOW PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +CT3 C N CP3 0.3000 4 0.00 ! ALLOW PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +CT3 C NH1 CT1 1.6000 1 0.00 ! ALLOW PEP + ! Revised to adjust NMA cis/trans energy difference. (LK) +CT3 C NH1 CT1 2.5000 2 180.00 ! ALLOW PEP + ! Gives appropriate NMA cis/trans barrier. (LK) +CT3 C NH1 CT2 1.6000 1 0.00 ! ALLOW PEP + ! for acetylated GLY N-terminus, adm jr. +CT3 C NH1 CT2 2.5000 2 180.00 ! ALLOW PEP + ! for acetylated GLY N-terminus, adm jr. +CT3 C NH1 CT3 1.6000 1 0.00 ! ALLOW PEP + ! Revised to adjust NMA cis/trans energy difference. (LK) +CT3 C NH1 CT3 2.5000 2 180.00 ! ALLOW PEP + ! Gives appropriate NMA cis/trans barrier. (LK) +CT3 CA CA CA 3.1000 2 180.00 ! ALLOW ARO + ! toluene, adm jr., 3/7/92 +CT3 CE1 CE2 HE2 5.2000 2 180.00 ! + ! for propene, yin/adm jr., 12/95 +CT3 CPH1 NR1 CPH2 3.0000 2 180.00 ! ALLOW ARO + ! his, ADM JR., 7/22/89, FROM HA CPH1 NR1 CPH2 +CT3 CT1 NH1 C 1.8000 1 0.00 ! ALLOW PEP + ! ala dipeptide update for new C VDW Rmin, adm jr., 3/3/93c +CT3 CT2 CA CA 0.2300 2 180.00 ! ALLOW ARO ALI + ! ethylbenzene ethyl rotation, adm jr. 3/7/92 +CT3 CT2 CPH1 CPH1 0.2000 1 0.00 ! ALLOW ARO + ! 4-ethylimidazole 4-21G rot bar, adm jr. 3/4/92 +CT3 CT2 CPH1 CPH1 0.2700 2 0.00 ! ALLOW ARO + ! 4-ethylimidazole 4-21G rot bar, adm jr. 3/4/92 +CT3 CT2 CPH1 CPH1 0.0000 3 0.00 ! ALLOW ARO + ! 4-ethylimidazole 4-21G rot bar, adm jr. 3/4/92 +CT3 CT2 S CT3 0.2400 1 180.00 ! ALOW ALI SUL ION + ! expt. MeEtS, 3/26/92 (FL) +CT3 CT2 S CT3 0.3700 3 0.00 ! ALOW ALI SUL ION + ! DTN 8/24/90 +CT3 NH1 C CP1 1.6000 1 0.00 ! ALLOW PEP PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +CT3 NH1 C CP1 2.5000 2 180.00 ! ALLOW PEP PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +CT3 NH1 C CT1 1.6000 1 0.00 ! ALLOW PEP + ! Revised to adjust NMA cis/trans energy difference. (LK) +CT3 NH1 C CT1 2.5000 2 180.00 ! ALLOW PEP + ! Gives appropriate NMA cis/trans barrier. (LK) +CT3 S CT2 CT2 0.2400 1 180.00 ! ALOW ALI SUL ION + ! expt. MeEtS, 3/26/92 (FL) +CT3 S CT2 CT2 0.3700 3 0.00 ! ALOW ALI SUL ION + ! expt. MeEtS, 3/26/92 (FL) +CT3 SM SM CT3 1.0000 1 0.00 ! ALLOW ALI SUL ION + ! improved CSSC dihedral in DMDS 5/15/92 (FL) +CT3 SM SM CT3 4.1000 2 0.00 ! ALLOW ALI SUL ION + ! mp 6-311G** dimethyldisulfide, 3/26/92 (FL) +CT3 SM SM CT3 0.9000 3 0.00 ! ALLOW ALI SUL ION + ! improved CSSC dihedral in DMDS 5/15/92 (FL) +H NH1 C CP1 2.5000 2 180.00 ! ALLOW PEP PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +H NH1 C CT1 2.5000 2 180.00 ! ALLOW PEP + ! Gives appropriate NMA cis/trans barrier. (LK) +H NH1 C CT2 2.5000 2 180.00 ! ALLOW PEP + ! Gives appropriate NMA cis/trans barrier. (LK) +H NH1 C CT3 2.5000 2 180.00 ! ALLOW PEP + ! Gives appropriate NMA cis/trans barrier. (LK) +H NH1 CT1 C 0.0000 1 0.00 ! ALLOW PEP + ! Alanine Dipeptide ab initio calc's (LK) +H NH1 CT1 CC 0.0000 1 0.00 ! ALLOW PEP POL + ! adm jr. 4/05/91, for asn,asp,gln,glu and cters +H NH1 CT1 CD 0.0000 1 0.00 ! ALLOW PEP POL + ! adm jr. 5/02/91, acetic acid pure solvent +H NH1 CT1 CT1 0.0000 1 0.00 ! ALLOW PEP + ! Alanine Dipeptide ab initio calc's (LK) +H NH1 CT1 CT2 0.0000 1 0.00 ! ALLOW PEP + ! Alanine Dipeptide ab initio calc's (LK) +H NH1 CT1 CT3 0.0000 1 0.00 ! ALLOW PEP + ! Alanine Dipeptide ab initio calc's (LK) +H NH1 CT2 C 0.0000 1 0.00 ! ALLOW PEP + ! Alanine Dipeptide ab initio calc's (LK) +H NH1 CT2 CC 0.0000 1 0.00 ! ALLOW PEP POL + ! Alanine dipeptide; NMA; acetate; etc. backbone param. RLD 3/22/92 +H NH1 CT2 CD 0.0000 1 0.00 ! ALLOW PEP POL + ! adm jr. 5/02/91, acetic acid pure solvent +H NH1 CT2 CT2 0.0000 1 0.00 ! ALLOW PEP + ! from H NH1 CT2 CT3, for lactams, adm jr. +H NH1 CT2 CT3 0.0000 1 0.00 ! ALLOW PEP + ! Alanine Dipeptide ab initio calc's (LK) +H NH2 CC CT1 1.4000 2 180.00 ! ALLOW PEP POL ARO PRO + ! adm jr. 4/10/91, acetamide update +H NH2 CC CT2 1.4000 2 180.00 ! ALLOW PEP POL ARO PRO + ! adm jr. 4/10/91, acetamide update +H NH2 CC CT3 1.4000 2 180.00 ! ALLOW PEP POL ARO PRO + ! adm jr. 4/10/91, acetamide update +H NH2 CC CP1 2.5000 2 180.00 ! ALLOW PEP POL ARO PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +H NR1 CPH1 CPH1 1.0000 2 180.00 ! ALLOW ARO + ! his, adm jr., 7/20/89 +H NR1 CPH1 CT2 1.0000 2 180.00 ! ALLOW ARO + ! his, adm jr., 7/22/89, FROM HA CPH1 NR1 H +H NR1 CPH1 CT3 1.0000 2 180.00 ! ALLOW ARO + ! his, adm jr., 7/22/89, FROM HA CPH1 NR1 H +H NR3 CPH1 CPH1 1.4000 2 180.00 ! ALLOW ARO + ! his, adm jr., 6/27/90 +H NR3 CPH1 CT2 3.0000 2 180.00 ! ALLOW ARO + ! his, adm jr., 7/22/89, FROM HC NR3 CPH1 HA +H NR3 CPH1 CT3 3.0000 2 180.00 ! ALLOW ARO + ! his, adm jr., 7/22/89, FROM HC NR3 CPH1 HA +H OH1 CA CA 0.9900 2 180.00 ! ALLOW ARO ALC + ! phenol OH rot bar, 3.37 kcal/mole, adm jr. 3/7/92 +H OH1 CT1 CT3 1.3300 1 0.00 ! ALLOW ALC + ! 2-propanol OH hf/6-31g* torsional surface, adm jr., 3/2/93 +H OH1 CT1 CT3 0.1800 2 0.00 ! ALLOW ALC + ! 2-propanol OH hf/6-31g* torsional surface, adm jr., 3/2/93 +H OH1 CT1 CT3 0.3200 3 0.00 ! ALLOW ALC + ! 2-propanol OH hf/6-31g* torsional surface, adm jr., 3/2/93 +H OH1 CT2 CT2 1.3000 1 0.00 ! ALLOW ALC + ! ethanol OH hf/6-31g* torsional surface, adm jr., 3/2/93 +H OH1 CT2 CT2 0.3000 2 0.00 ! ALLOW ALC + ! ethanol OH hf/6-31g* torsional surface, adm jr., 3/2/93 +H OH1 CT2 CT2 0.4200 3 0.00 ! ALLOW ALC + ! ethanol OH hf/6-31g* torsional surface, adm jr., 3/2/93 +H OH1 CT2 CT3 1.3000 1 0.00 ! ALLOW ALC + ! ethanol OH hf/6-31g* torsional surface, adm jr., 3/2/93 +H OH1 CT2 CT3 0.3000 2 0.00 ! ALLOW ALC + ! ethanol OH hf/6-31g* torsional surface, adm jr., 3/2/93 +H OH1 CT2 CT3 0.4200 3 0.00 ! ALLOW ALC + ! ethanol OH hf/6-31g* torsional surface, adm jr., 3/2/93 +HA1 CC NH2 H 1.4000 2 180.00 ! ALLOW PEP POL + ! adm jr. 4/10/91, acetamide update +HA2 CP3 N C 0.0000 3 180.00 ! ALLOW PRO PEP + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +HA2 CP3 N CP1 0.1000 3 0.00 ! ALLOW PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +HA2 CP3 NP CP1 0.0800 3 0.00 ! ALLOW PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +HA1 CT1 CT2 CA 0.0400 3 0.00 ! ALLOW ARO + ! 2.7 kcal/mole CH3 rot in ethylbenzene, adm jr, 3/7/92 +HA2 CT2 CPH1 CPH1 0.0000 3 0.00 ! ALLOW ARO + ! 4-methylimidazole 4-21G//6-31G* rot bar. adm jr., 9/4/89 +HA2 CT2 NH1 C 0.0000 3 0.00 ! ALLOW PEP + ! LK for autogenerate dihe, sp2-methyl, no dihedral potential +HA2 CT2 NH1 H 0.0000 3 0.00 ! ALLOW PEP + ! LK for autogenerate dihe, sp2-methyl, no dihedral potential +HA2 CT2 S CT3 0.2800 3 0.00 ! ALLOW ALI SUL ION + ! DTN 8/24/90 +HA3 CT3 CPH1 CPH1 0.0000 3 0.00 ! ALLOW ARO + ! 4-methylimidazole 4-21G//6-31G* rot bar. adm jr., 9/4/89 +HA3 CT3 CS HA2 0.1600 3 0.00 ! ALLOW SUL + ! ethylthiolate 6-31+G* geom/freq, adm jr., 6/1/92 +HA3 CT3 CS HA3 0.1600 3 0.00 ! ALLOW SUL + ! ethylthiolate 6-31+G* geom/freq, adm jr., 6/1/92 +HA3 CT3 CT2 CA 0.0400 3 0.00 ! ALLOW ARO + ! 2.7 kcal/mole CH3 rot in ethylbenzene, adm jr, 3/7/92 +HA3 CT3 NH1 C 0.0000 3 0.00 ! ALLOW PEP + ! LK for autogenerate dihe, sp2-methyl, no dihedral potential +HA3 CT3 NH1 H 0.0000 3 0.00 ! ALLOW PEP + ! LK for autogenerate dihe, sp2-methyl, no dihedral potential +HA3 CT3 S CT2 0.2800 3 0.00 ! ALLOW ALI SUL ION + ! DTN 8/24/90 +HE1 CE1 CE1 HE1 1.0000 2 180.00 ! + ! 2-butene, adm jr., 8/98 update +CT3 CE1 CE1 HE1 1.0000 2 180.00 ! + ! 2-butene, adm jr., 8/98 update +HE1 CE1 CE2 HE2 5.2000 2 180.00 ! + ! for propene, yin/adm jr., 12/95 +HE1 CE1 CT2 HA2 0.0000 3 0.00 + ! butene, adm jr., 2/00 update +HE1 CE1 CT2 CT3 0.1200 3 0.00 ! + ! for butene, yin/adm jr., 12/95 +HE1 CE1 CT3 HA3 0.0000 3 0.00 + ! butene, adm jr., 2/00 update +HE2 CE2 CE1 CT2 5.2000 2 180.00 ! + ! for butene, yin/adm jr., 12/95 +HB1 CP1 N C 0.8000 3 0.00 ! ALLOW PRO PEP + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +HB1 CP1 N CP3 0.1000 3 0.00 ! ALLOW PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +HB1 CP1 NP CP3 0.0800 3 0.00 ! ALLOW PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +HB1 CT1 NH1 C 0.0000 1 0.00 ! ALLOW PEP + ! Alanine Dipeptide ab initio calc's (LK) +HB1 CT1 NH1 H 0.0000 1 0.00 ! ALLOW PEP + ! Alanine Dipeptide ab initio calc's (LK) +HB2 CT2 NH1 C 0.0000 1 0.00 ! ALLOW PEP + ! Alanine Dipeptide ab initio calc's (LK) +HB2 CT2 NH1 H 0.0000 1 0.00 ! ALLOW PEP + ! Alanine Dipeptide ab initio calc's (LK) +HC NH2 CT2 HB2 0.1100 3 0.00 + !from X CT3 NH2 X, neutral glycine, adm jr. +HC NH2 CT2 CD 0.1100 3 0.00 + !from X CT3 NH2 X, neutral glycine, adm jr. +HC NH2 CT2 CT2 0.1100 3 0.00 + !from X CT3 NH2 X, neutral lysine +HC NH2 CT2 HA2 0.1100 3 0.00 + !from X CT3 NH2 X, neutral lysine +HC NP CP1 C 0.0800 3 0.00 ! ALLOW PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +HC NP CP1 CC 0.0800 3 0.00 ! ALLOW PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +HC NP CP1 CD 0.0800 3 0.00 ! ALLOW PRO PEP + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +HC NP CP1 CP2 0.0800 3 0.00 ! ALLOW PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +HC NP CP1 HB1 0.0800 3 0.00 ! ALLOW PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +HC NP CP3 CP2 0.0800 3 0.00 ! ALLOW PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +HC NP CP3 HA2 0.0800 3 0.00 ! ALLOW PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +HP CA CA CA 4.2000 2 180.00 ! ALLOW ARO + ! JES 8/25/89 benzene +HP CA CA CT2 4.2000 2 180.00 ! ALLOW ARO + ! JES 8/25/89 toluene and ethylbenzene +HP CA CA CT3 4.2000 2 180.00 ! ALLOW ARO + ! toluene, adm jr., 3/7/92 +HP CA CA HP 2.4000 2 180.00 ! ALLOW ARO + ! JES 8/25/89 benzene +HR1 CPH1 CPH1 CT2 1.0000 2 180.00 ! ALLOW ARO + ! his, adm jr., 6/27/90 +HR1 CPH1 CPH1 CT3 1.0000 2 180.00 ! ALLOW ARO + ! his, adm jr., 6/27/90 +HR1 CPH1 CPH1 HR1 1.0000 2 180.00 ! ALLOW ARO + ! his, adm jr., 6/27/90, his +HR1 CPH1 NR3 CPH2 2.5000 2 180.00 ! ALLOW ARO + ! his, adm jr., 6/27/90 +HR1 CPH1 NR3 H 3.0000 2 180.00 ! ALLOW ARO + ! his, adm jr., 6/27/90 +HR1 CPH2 NR1 CPH1 3.0000 2 180.00 ! ALLOW ARO + ! his, adm jr., 6/27/90 +HR1 CPH2 NR1 H 1.0000 2 180.00 ! ALLOW ARO + ! his, adm jr., 6/27/90 +HR1 CPH2 NR2 CPH1 3.0000 2 180.00 ! ALLOW ARO + ! his, adm jr., 6/27/90 +HR2 CPH2 NR3 CPH1 3.0000 2 180.00 ! ALLOW ARO + ! his, adm jr., 6/27/90 +HR2 CPH2 NR3 H 0.0000 2 180.00 ! ALLOW ARO + ! his, adm jr., 6/27/90, YES, 0.0 +HR3 CPH1 CPH1 CT2 2.0000 2 180.00 ! ALLOW ARO + ! adm jr., 3/24/92, maintain old aliphatic H VDW params +HR3 CPH1 CPH1 CT3 2.0000 2 180.00 ! ALLOW ARO + ! adm jr., 3/24/92, maintain old aliphatic H VDW params +HR3 CPH1 CPH1 HR3 2.0000 2 180.00 ! ALLOW ARO + ! adm jr., 3/24/92, maintain old aliphatic H VDW params +HR3 CPH1 NR1 CPH2 3.0000 2 180.00 ! ALLOW ARO + ! adm jr., 3/24/92, maintain old aliphatic H VDW params +HR3 CPH1 NR1 H 1.0000 2 180.00 ! ALLOW ARO + ! adm jr., 3/24/92, maintain old aliphatic H VDW params +HR3 CPH1 NR2 CPH2 3.0000 2 180.00 ! ALLOW ARO + ! adm jr., 3/24/92, maintain old aliphatic H VDW params +HS S CT2 CT3 0.2400 1 0.00 ! ALLOW ALI SUL ION + ! ethanethiol C-C-S-H surface, adm jr., 4/18/93 +HS S CT2 CT3 0.1500 2 0.00 ! ALLOW ALI SUL ION + ! ethanethiol C-C-S-H surface, adm jr., 4/18/93 +HS S CT2 CT3 0.2700 3 0.00 ! ALLOW ALI SUL ION + ! ethanethiol C-C-S-H surface, adm jr., 4/18/93 +HS S CT2 HA2 0.2000 3 0.00 ! ALLOW ALI SUL ION + ! methanethiol pure solvent, adm jr., 6/22/92 +HS S CT3 HA3 0.2000 3 0.00 ! ALLOW ALI SUL ION + ! methanethiol pure solvent, adm jr., 6/22/92 +N C CP1 CP2 0.4000 1 0.00 ! ALLOW PEP PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +N C CP1 CP2 0.6000 2 0.00 ! ALLOW PEP PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +N C CP1 HB1 0.4000 1 180.00 ! ALLOW PEP PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +N C CP1 HB1 0.6000 2 0.00 ! ALLOW PEP PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +N C CP1 N 0.3000 1 0.00 ! ALLOW PEP PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +N C CP1 N -0.3000 4 0.00 ! ALLOW PEP PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +N C CT1 CT1 0.0000 1 0.00 ! ALLOW PEP PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +N C CT1 CT2 0.0000 1 0.00 ! ALLOW PEP PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +N C CT1 CT3 0.0000 1 0.00 ! ALLOW PEP PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +N C CT1 HB1 0.0000 1 0.00 ! ALLOW PEP PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +N C CT2 HB2 0.0000 1 0.00 ! ALLOW PEP PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +N C CT3 HA3 0.0000 1 0.00 ! ALLOW PEP PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +N CT1 CT2 CA 0.0400 3 0.00 ! ALLOW ARO + ! 2.7 kcal/mole CH3 rot in ethylbenzene, adm jr, 3/7/92 +NH1 C CP1 CP2 0.4000 1 0.00 ! ALLOW PEP PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +NH1 C CP1 CP2 0.6000 2 0.00 ! ALLOW PEP PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +NH1 C CP1 HB1 0.4000 1 180.00 ! ALLOW PEP PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +NH1 C CP1 HB1 0.6000 2 0.00 ! ALLOW PEP PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +NH1 C CP1 N 0.3000 1 0.00 ! ALLOW PEP PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +NH1 C CP1 N -0.3000 4 0.00 ! ALLOW PEP PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +NH1 C CT1 CT1 0.0000 1 0.00 ! ALLOW PEP + ! ala dipeptide corrxn for new C VDW Rmin, 4/10/93 (LK) +NH1 C CT1 CT2 0.0000 1 0.00 ! ALLOW PEP + ! ala dipeptide corrxn for new C VDW Rmin, 4/10/93 (LK) +NH1 C CT1 CT3 0.0000 1 0.00 ! ALLOW PEP + ! ala dipeptide corrxn for new C VDW Rmin, 4/10/93 (LK) +NH1 C CT1 HB1 0.0000 1 0.00 ! ALLOW PEP + ! Alanine Dipeptide ab initio calc's (LK) +NH1 C CT1 NH1 0.6000 1 0.00 ! ALLOW PEP + ! ala dipeptide update for new C VDW Rmin, adm jr., 3/3/93 +NH1 C CT2 CT2 0.0000 1 0.00 ! ALLOW PEP + ! from NH1 C CT1 CT2, for lactams, adm jr. +NH1 C CT2 HA2 0.0000 3 0.00 ! ALLOW PEP + ! LK for autogenerate dihe, sp2-methyl, no dihedral potential +NH1 C CT2 HB2 0.0000 1 0.00 ! ALLOW PEP + ! Alanine Dipeptide ab initio calc's (LK) +NH1 C CT2 NH1 0.6000 1 0.00 ! ALLOW PEP + ! ala dipeptide update for new C VDW Rmin, adm jr., 3/3/93 +NH1 C CT3 HA3 0.0000 3 0.00 ! ALLOW PEP + ! LK for autogenerate dihe, sp2-methyl, no dihedral potential +NH1 CT1 C N 0.4000 1 0.00 ! ALLOW PEP PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +NH1 CT2 C N 0.4000 1 0.00 ! ALLOW PEP PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +NH2 CC CP1 CP2 0.4000 1 0.00 ! ALLOW PEP PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +NH2 CC CP1 CP2 0.6000 2 0.00 ! ALLOW PEP PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +NH2 CC CP1 HB1 0.4000 1 180.00 ! ALLOW PEP PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +NH2 CC CP1 HB1 0.6000 2 0.00 ! ALLOW PEP PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +NH2 CC CP1 N 0.3000 1 0.00 ! ALLOW PEP PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +NH2 CC CP1 N -0.3000 4 0.00 ! ALLOW PEP PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +NH2 CC CT2 HA2 0.0000 3 180.00 ! ALLOW POL + ! adm jr., 8/13/90 acetamide geometry and vibrations +NH3 CT1 C N 0.4000 1 0.00 ! ALLOW PEP PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +NH3 CT1 C NH1 0.6000 1 0.00 ! ALLOW PEP PRO + ! ala dipeptide update for new C VDW Rmin, adm jr., 3/3/93 +NH3 CT1 CC NH2 0.4000 1 0.00 ! ALLOW PEP PRO + ! Alanine dipeptide; NMA; acetate; etc. backbone param. RLD 3/22/92 +NH3 CT2 C N 0.4000 1 0.00 ! ALLOW PEP PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +!!!NH3 CT2 C NH1 0.4000 1 0.00 ! ALLOW PEP PRO +!!! ! adm jr. 3/24/92, for PRES GLYP +NH3 CT2 C NH1 1.0000 1 0.00 ! ALLOW PEP PRO + ! RB 1/07/11, based on graf et al Gly 3 N-ter J-couplings for PRES GLYP +NH3 CT2 CC NH2 0.4000 1 0.00 ! ALLOW PEP PRO + ! Alanine dipeptide; NMA; acetate; etc. backbone param. RLD 3/22/92 +NP CP1 C N 0.3000 1 0.00 ! ALLOW PEP PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +NP CP1 C NH1 0.3000 1 0.00 ! ALLOW PEP PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +NP CP1 CC NH2 0.3000 1 0.00 ! ALLOW PEP PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +NR1 CPH1 CPH1 CT2 3.0000 2 180.00 ! ALLOW ARO + ! his, ADM JR., 7/22/89, FROM NR1 CPH1 CPH1 HA +NR1 CPH1 CPH1 CT3 3.0000 2 180.00 ! ALLOW ARO + ! his, ADM JR., 7/22/89, FROM NR1 CPH1 CPH1 HA +NR1 CPH1 CPH1 HR3 3.0000 2 180.00 ! ALLOW ARO + ! adm jr., 3/24/92, maintain old aliphatic H VDW params +NR1 CPH1 CT2 CT2 0.1900 3 0.00 ! ALLOW ARO + ! 4-METHYLIMIDAZOLE 4-21G//6-31G* ROT BAR. ADM JR., 9/4/89 +NR1 CPH1 CT2 CT3 0.1900 3 0.00 ! ALLOW ARO + ! 4-METHYLIMIDAZOLE 4-21G//6-31G* ROT BAR. ADM JR., 9/4/89 +NR1 CPH1 CT2 HA2 0.1900 3 0.00 ! ALLOW ARO + ! 4-METHYLIMIDAZOLE 4-21G//6-31G* ROT BAR. ADM JR., 9/4/89 +NR1 CPH1 CT3 HA3 0.1900 3 0.00 ! ALLOW ARO + ! 4-METHYLIMIDAZOLE 4-21G//6-31G* ROT BAR. ADM JR., 9/4/89 +NR1 CPH2 NR2 CPH1 14.0000 2 180.00 ! ALLOW ARO + ! his, ADM JR., 7/20/89 +NR2 CPH1 CPH1 CT2 3.0000 2 180.00 ! ALLOW ARO + ! his, ADM JR., 7/22/89, FROM NR2 CPH1 CPH1 HA +NR2 CPH1 CPH1 CT3 3.0000 2 180.00 ! ALLOW ARO + ! his, ADM JR., 7/22/89, FROM NR2 CPH1 CPH1 HA +NR2 CPH1 CPH1 HR3 3.0000 2 180.00 ! ALLOW ARO + ! adm jr., 3/24/92, maintain old aliphatic H VDW params +NR2 CPH1 CPH1 NR1 14.0000 2 180.00 ! ALLOW ARO + ! his, ADM JR., 7/20/89 +!NR2 CPH1 CT2 CT1 0.1900 3 0.00 ! ALLOW ARO + ! HIS CB-CG TORSION, +NR2 CPH1 CT2 CT2 0.1900 3 0.00 ! ALLOW ARO + ! HIS CB-CG TORSION, +NR2 CPH1 CT2 CT3 0.1900 3 0.00 ! ALLOW ARO + ! HIS CB-CG TORSION, +NR2 CPH1 CT2 HA2 0.1900 3 0.00 ! ALLOW ARO + ! 4-METHYLIMIDAZOLE 4-21G//6-31G* ROT BAR. ADM JR., 9/4/89 +NR2 CPH1 CT3 HA3 0.1900 3 0.00 ! ALLOW ARO + ! 4-METHYLIMIDAZOLE 4-21G//6-31G* ROT BAR. ADM JR., 9/4/89 +NR2 CPH2 NR1 CPH1 14.0000 2 180.00 ! ALLOW ARO + ! his, ADM JR., 7/20/89 +NR2 CPH2 NR1 H 1.0000 2 180.00 ! ALLOW ARO + ! his, ADM JR., 7/20/89 +NR3 CPH1 CPH1 CT2 2.5000 2 180.00 ! ALLOW ARO + ! his, adm jr., 6/27/90 +NR3 CPH1 CPH1 CT3 2.5000 2 180.00 ! ALLOW ARO + ! his, adm jr., 6/27/90 +NR3 CPH1 CPH1 HR1 2.5000 2 180.00 ! ALLOW ARO + ! his, adm jr., 6/27/90 +NR3 CPH1 CPH1 NR3 12.0000 2 180.00 ! ALLOW ARO + ! his, adm jr., 6/27/90 +NR3 CPH1 CT2 CT2 0.1900 3 0.00 ! ALLOW ARO + ! 4-METHYLIMIDAZOLE 4-21G//6-31G* ROT BAR. ADM JR., 9/4/89 +NR3 CPH1 CT2 CT3 0.1900 3 0.00 ! ALLOW ARO + ! 4-METHYLIMIDAZOLE 4-21G//6-31G* ROT BAR. ADM JR., 9/4/89 +NR3 CPH1 CT2 HA2 0.1900 3 0.00 ! ALLOW ARO + ! 4-METHYLIMIDAZOLE 4-21G//6-31G* ROT BAR. ADM JR., 9/4/89 +NR3 CPH1 CT3 HA3 0.1900 3 0.00 ! ALLOW ARO + ! 4-METHYLIMIDAZOLE 4-21G//6-31G* ROT BAR. ADM JR., 9/4/89 +NR3 CPH2 NR3 CPH1 12.0000 2 180.00 ! ALLOW ARO + ! his, ADM JR., 7/20/89 +NR3 CPH2 NR3 H 1.4000 2 180.00 ! ALLOW ARO + ! his, adm jr., 6/27/90 +O C CP1 CP2 0.4000 1 180.00 ! ALLOW PEP PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +O C CP1 CP2 0.6000 2 0.00 ! ALLOW PEP PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +O C CP1 HB1 0.4000 1 0.00 ! ALLOW PEP PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +O C CP1 HB1 0.6000 2 0.00 ! ALLOW PEP PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +O C CP1 N -0.3000 4 0.00 ! ALLOW PEP PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +O C CT1 CT1 1.4000 1 0.00 ! ALLOW PEP + ! ala dipeptide update for new C VDW Rmin, adm jr., 3/3/93c +O C CT1 CT2 1.4000 1 0.00 ! ALLOW PEP + ! ala dipeptide update for new C VDW Rmin, adm jr., 3/3/93c +O C CT1 CT3 1.4000 1 0.00 ! ALLOW PEP + ! ala dipeptide update for new C VDW Rmin, adm jr., 3/3/93c +O C CT1 HB1 0.0000 1 0.00 ! ALLOW PEP + ! Alanine Dipeptide ab initio calc's (LK) +O C CT1 NH1 0.0000 1 0.00 ! ALLOW PEP + ! Alanine Dipeptide ab initio calc's (LK) +O C CT1 NH3 0.0000 1 0.00 ! ALLOW PEP PRO + ! Backbone parameter set made complete RLD 8/8/90 +O C CT2 CT2 1.4000 1 0.00 ! ALLOW PEP + ! from O C CT1 CT2, for lactams, adm jr. +O C CT2 HA2 0.0000 3 180.00 ! ALLOW POL + ! adm jr., 8/13/90 acetamide geometry and vibrations +O C CT2 HB2 0.0000 1 0.00 ! ALLOW PEP + ! Alanine Dipeptide ab initio calc's (LK) +O C CT2 NH1 0.0000 1 0.00 ! ALLOW PEP + ! Alanine Dipeptide ab initio calc's (LK) +O C CT2 NH3 0.0000 1 0.00 ! ALLOW PEP PRO + ! Backbone parameter set made complete RLD 8/8/90 +O C CT3 HA3 0.0000 3 180.00 ! ALLOW POL + ! adm jr., 8/13/90 acetamide geometry and vibrations +O C N CP1 2.7500 2 180.00 ! ALLOW PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +O C N CP1 0.3000 4 0.00 ! ALLOW PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +O C N CP3 2.7500 2 180.00 ! ALLOW PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +O C N CP3 0.3000 4 0.00 ! ALLOW PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +O C NH1 CT1 2.5000 2 180.00 ! ALLOW PEP + ! Gives appropriate NMA cis/trans barrier. (LK) +O C NH1 CT2 2.5000 2 180.00 ! ALLOW PEP + ! Gives appropriate NMA cis/trans barrier. (LK) +O C NH1 CT3 2.5000 2 180.00 ! ALLOW PEP + ! Gives appropriate NMA cis/trans barrier. (LK) +O C NH1 H 2.5000 2 180.00 ! ALLOW PEP + ! Gives appropriate NMA cis/trans barrier. (LK) +O CC CP1 CP2 0.4000 1 180.00 ! ALLOW PEP PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +O CC CP1 CP2 0.6000 2 0.00 ! ALLOW PEP PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +O CC CP1 HB1 0.4000 1 0.00 ! ALLOW PEP PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +O CC CP1 HB1 0.6000 2 0.00 ! ALLOW PEP PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +O CC CP1 N -0.3000 4 0.00 ! ALLOW PEP PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +O CC CT2 HA2 0.0000 3 180.00 ! ALLOW POL + ! adm jr. 4/05/91, for asn,asp,gln,glu and cters +O CC NH2 H 1.4000 2 180.00 ! ALLOW PEP POL ARO PRO + ! adm jr. 4/10/91, acetamide update +OB CD OS CT2 0.9650 1 180.00 ! ALLOW PEP POL + ! adm jr. 3/19/92, from lipid methyl acetate +OB CD OS CT2 3.8500 2 180.00 ! ALLOW PEP POL + ! adm jr. 3/19/92, from lipid methyl acetate +OB CD OS CT3 0.9650 1 180.00 ! ALLOW PEP POL + ! adm jr. 3/19/92, from lipid methyl acetate +OB CD OS CT3 3.8500 2 180.00 ! ALLOW PEP POL + ! adm jr. 3/19/92, from lipid methyl acetate +OC CA CA CA 3.1000 2 180.00 ! ALLOW ARO + ! adm jr. 8/27/91, phenoxide +OC CA CA HP 4.2000 2 180.00 ! ALLOW ARO + ! adm jr. 8/27/91, phenoxide +OC CC CP1 CP2 0.1600 3 0.00 ! ALLOW PEP PRO POL + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +OC CC CP1 HB1 0.1600 3 0.00 ! ALLOW PEP PRO POL + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +OC CC CP1 N 0.1600 3 0.00 ! ALLOW PEP PRO POL + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +OC CC CP1 NP 0.1600 3 0.00 ! ALLOW PEP PRO POL + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +OC CC CT1 NH3 3.2000 2 180.00 ! ALLOW PEP PRO + ! adm jr. 4/17/94, zwitterionic glycine +OC CC CT2 NH3 3.2000 2 180.00 ! ALLOW PEP PRO + ! adm jr. 4/17/94, zwitterionic glycine +OH1 CA CA CA 3.1000 2 180.00 ! ALLOW ARO + ! JES 8/25/89 phenol +OH1 CA CA HP 4.2000 2 180.00 ! ALLOW ARO + ! JES 8/25/89 phenol +S CT2 CT2 HA2 0.0100 3 0.00 ! ALLOW ALI SUL ION + ! DTN 8/24/90 +SM CT2 CT2 HA2 0.0100 3 0.00 ! ALLOW ALI SUL ION + ! DTN 8/24/90 +SM SM CT2 CT1 0.3100 3 0.00 ! ALLOW SUL ALI + ! S-S for cys-cys, dummy parameter for now ... DTN 9/04/90 +SM SM CT2 CT2 0.3100 3 0.00 ! ALLOW SUL ALI + ! S-S for cys-cys, dummy parameter for now ... DTN 9/04/90 +SM SM CT2 CT3 0.3100 3 0.00 ! ALLOW SUL ALI + ! S-S for cys-cys, dummy parameter for now ... DTN 9/04/90 +SM SM CT2 HA2 0.1580 3 0.00 ! ALLOW ALI SUL ION + ! expt. dimethyldisulfide, 3/26/92 (FL) +SM SM CT3 HA3 0.1580 3 0.00 ! ALLOW ALI SUL ION + ! expt. dimethyldisulfide, 3/26/92 (FL) +SS CS CT3 HA3 0.1500 3 0.00 ! ALLOW SUL + ! ethylthiolate 6-31+G* geom/freq, adm jr., 6/1/92 +X C NC2 X 2.2500 2 180.00 ! ALLOW PEP POL ARO + ! 9.0->2.25 GUANIDINIUM (KK) +X CD OH1 X 2.0500 2 180.00 ! ALLOW PEP POL ARO ALC + ! adm jr, 10/17/90, acetic acid C-Oh rotation barrier +X CD OS X 2.0500 2 180.00 ! ALLOW PEP POL + ! adm jr. 3/19/92, from lipid methyl acetate +X CE1 CE1 X 0.1500 1 0.00 + ! 2-butene, adm jr., 2/00 update +X CE1 CE1 X 8.5000 2 180.00 + ! 2-butene, adm jr., 2/00 update +X CE2 CE2 X 4.9000 2 180.00 ! + ! for ethene, yin/adm jr., 12/95 +X CP1 C X 0.0000 6 180.00 ! ALLOW POL PEP PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +X CP1 CC X 0.0000 6 180.00 ! ALLOW POL PEP + ! changed to 0.0 RLD 5/19/92 +X CP1 CD X 0.0000 6 180.00 ! ALLOW POL PEP + ! Alanine dipeptide; NMA; acetate; etc. backbone param. RLD 3/22/92 +X CP1 CP2 X 0.1400 3 0.00 ! ALLOW PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +X CP2 CP2 X 0.1600 3 0.00 ! ALLOW PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +X CP3 CP2 X 0.1400 3 0.00 ! ALLOW PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +X CT1 CC X 0.0500 6 180.00 ! ALLOW POL PEP + ! For side chains of asp,asn,glu,gln, (n=6) from KK(LK) +X CT1 CD X 0.0000 6 180.00 ! ALLOW POL PEP + ! adm jr. 3/19/92, from lipid methyl acetate +X CT1 CT1 X 0.2000 3 0.00 ! ALLOW ALI + ! alkane update, adm jr., 3/2/92 +X CT1 CT2 X 0.2000 3 0.00 ! ALLOW ALI + ! alkane update, adm jr., 3/2/92 +X CT1 CT3 X 0.2000 3 0.00 ! ALLOW ALI + ! alkane update, adm jr., 3/2/92 +X CT1 NH3 X 0.1000 3 0.00 ! ALLOW ALI POL + ! 0.715->0.10 METHYLAMMONIUM (KK) +X CT1 OH1 X 0.1400 3 0.00 ! ALLOW ALI ALC ARO + ! EMB 11/21/89 methanol vib fit +X CT1 OS X -0.1000 3 0.00 ! ALLOW PEP POL + ! adm jr. 3/19/92, from lipid methyl acetate +X CT2 CA X 0.0000 6 0.00 ! ALLOW ALI ARO + ! toluene, adm jr., 3/7/92 +X CT2 CC X 0.0500 6 180.00 ! ALLOW POL PEP + ! For side chains of asp,asn,glu,gln, (n=6) from KK(LK) +X CT2 CD X 0.0000 6 180.00 ! ALLOW POL PEP + ! adm jr. 3/19/92, from lipid methyl acetate +X CT2 CT2 X 0.1900 3 0.00 ! ALLOW ALI + ! alkane, 4/98, yin and mackerell +X CT2 CT3 X 0.1600 3 0.00 ! ALLOW ALI + ! alkane, 4/98, yin and mackerell +X CT2 NC2 X 0.0000 6 180.00 ! ALLOW ALI POL + ! methylguanidinium, adm jr., 3/26/92 +X CT2 NH3 X 0.1000 3 0.00 ! ALLOW ALI POL + ! 0.715->0.10 METHYLAMMONIUM (KK) +X CT2 OH1 X 0.1400 3 0.00 ! ALLOW ALI ALC ARO + ! EMB 11/21/89 methanol vib fit +X CT2 OS X -0.1000 3 0.00 ! ALLOW PEP POL + ! adm jr. 3/19/92, from lipid methyl acetate +X CT3 CA X 0.0000 6 0.00 ! ALLOW ALI ARO + ! toluene, adm jr., 3/7/92 +X CT3 CC X 0.0500 6 180.00 ! ALLOW POL PEP + ! For side chains of asp,asn,glu,gln, (n=6) from KK(LK) +X CT3 CD X 0.0000 6 180.00 ! ALLOW POL PEP + ! adm jr. 3/19/92, from lipid methyl acetate +X CT3 CT3 X 0.1525 3 0.00 ! ALLOW ALI + ! alkane, 4/98, yin and mackerell +X CT3 NC2 X 0.0000 6 180.00 ! ALLOW ALI POL + ! methylguanidinium, adm jr., 3/26/92 +X CT3 NH2 X 0.1100 3 0.00 ! ALLOW POL + ! methylamine geom/freq, adm jr., 6/2/92 +X CT3 NH3 X 0.0900 3 0.00 ! ALLOW ALI POL + ! fine-tuned to ab initio; METHYLAMMONIUM, KK 03/10/92 +X CT3 OH1 X 0.1400 3 0.00 ! ALLOW ALI ALC ARO + ! EMB 11/21/89 methanol vib fit +X CT3 OS X -0.1000 3 0.00 ! ALLOW PEP POL + ! adm jr. 3/19/92, from lipid methyl acetate + +!chi1/chi2 fitting, Zhu, 2011 +!directly transferred parameters +NH1 CT1 CT1 HA1 0.2000 3 0.00 ! From X CT1 CT1 X +HB1 CT1 CT1 HA1 0.2000 3 0.00 ! From X CT1 CT1 X +HB1 CT1 CT1 CT3 0.2000 3 0.00 ! From X CT1 CT1 X +HA1 CT1 CT1 C 0.2000 3 0.00 ! From X CT1 CT1 X +! +NH1 CT1 CT2 HA2 0.2000 3 0.00 ! From X CT1 CT2 X +HB1 CT1 CT2 HA2 0.2000 3 0.00 ! From X CT1 CT2 X +HB1 CT1 CT2 OH1 0.2000 3 0.00 ! From X CT1 CT2 X +HB1 CT1 CT2 CT2 0.2000 3 0.00 ! From X CT1 CT2 X +HA2 CT2 CT1 C 0.2000 3 0.00 ! From X CT1 CT2 X +HA2 CT2 OH1 H 0.1400 3 0.00 ! From X CT2 OH1 X +! +CT1 CT2 CT2 HA2 0.1900 3 0.00 ! From X CT2 CT2 X +HA2 CT2 CT2 HA2 0.1900 3 0.00 ! From X CT2 CT2 X +HA2 CT2 CT2 CC 0.1900 3 0.00 ! From X CT2 CT2 X +! +HB1 CT1 CT2 S 0.2000 3 0.00 ! From X CT1 CT2 X +!Arg +CT2 CT2 CT2 HA2 0.1900 3 0.00 ! From X CT2 CT2 X +CT2 CT2 CT2 NC2 0.1900 3 0.00 ! From X CT2 CT2 X +CT2 CT2 NC2 HC 0.0000 6 180.00 ! From X CT2 NC2 X +CT2 CT2 NC2 C 0.0000 6 180.00 ! From X CT2 NC2 X +HA2 CT2 CT2 NC2 0.1900 3 0.00 ! From X CT2 CT2 X +CT2 NC2 C NC2 2.2500 2 180.00 ! From X C NC2 X +HA2 CT2 NC2 HC 0.0000 6 180.00 ! From X CT2 NC2 X +HA2 CT2 NC2 C 0.0000 6 180.00 ! From X CT2 NC2 X +NC2 C NC2 HC 2.2500 2 180.00 ! From X C NC2 X +!Asn +HB1 CT1 CT2 CC 0.2000 3 0.00 ! From X CT1 CT2 X +!Trp +HB1 CT1 CT2 CY 0.2000 3 0.00 ! From X CT1 CT2 X +!Asp +HA2 CT2 CC OC 0.0500 6 180.00 ! From X CT2 CC X +!Hsd/Hse +HB1 CT1 CT2 CPH1 0.2000 3 0.00 ! From X CT1 CT2 X +!Ile,Leu,Val +CT1 CT1 CT3 HA3 0.2000 3 0.00 ! From X CT1 CT3 X +CT1 CT1 CT2 HA2 0.2000 3 0.00 ! From X CT1 CT2 X +HB1 CT1 CT1 CT2 0.2000 3 0.00 ! From X CT1 CT1 X +CT1 CT2 CT3 HA3 0.1600 3 0.00 ! From X CT2 CT3 X +HA1 CT1 CT3 HA3 0.2000 3 0.00 ! From X CT1 CT3 X +HA1 CT1 CT2 HA2 0.2000 3 0.00 ! From X CT1 CT2 X +HA1 CT1 CT2 CT3 0.2000 3 0.00 ! From X CT1 CT2 X +CT3 CT1 CT2 HA2 0.2000 3 0.00 ! From X CT1 CT2 X +CT3 CT1 CT2 CT3 0.2000 3 0.00 ! From X CT1 CT2 X +HA3 CT3 CT1 CT2 0.2000 3 0.00 ! From X CT1 CT3 X +HA2 CT2 CT3 HA3 0.1600 3 0.00 ! From X CT2 CT3 X +CT1 CT2 CT1 HA1 0.2000 3 0.00 ! From X CT1 CT2 X +HB1 CT1 CT2 CT1 0.2000 3 0.00 ! From X CT1 CT2 X +CT3 CT1 CT3 HA3 0.2000 3 0.00 ! From X CT1 CT3 X +!Lys +CT2 CT2 CT2 NH3 0.1900 3 0.00 ! From X CT2 CT2 X +CT2 CT2 NH3 HC 0.1000 3 0.00 ! From X CT2 NH3 X +HA2 CT2 CT2 NH3 0.1900 3 0.00 ! From X CT2 CT2 X +HA2 CT2 NH3 HC 0.1000 3 0.00 ! From X CT2 NH3 X +!Tyr/Phe +HB1 CT1 CT2 CA 0.2000 3 0.00 ! From X CT1 CT2 X +HA2 CT2 CA CA 0.0000 6 0.00 ! From X CT2 CA X +!Thr +HB1 CT1 CT1 OH1 0.2000 3 0.00 ! From X CT1 CT1 X +HA1 CT1 OH1 H 0.1400 3 0.00 ! From X CT1 OH1 X +OH1 CT1 CT3 HA3 0.2000 3 0.00 ! From X CT1 CT3 X +!Gln +CT2 CT2 CC O 0.0500 6 180.00 ! From X CT2 CC X +CT2 CT2 CC NH2 0.0500 6 180.00 ! From X CT2 CC X +!Glu +CT2 CT2 CC OC 0.0500 6 180.00 ! From X CT2 CC X +!Glu/Hsp +NH1 CT1 CT2A HA2 0.2000 3 0.00 ! From X CT1 CT2 X +NH2 CT1 CT2A CT2 0.2000 3 0.00 ! From X CT1 CT2 X !N terminus +NH3 CT1 CT2A CT2 0.2000 3 0.00 ! From X CT1 CT2 X !N terminus +CT1 CT2A CT2 HA2 0.1900 3 0.00 ! From X CT2 CT2 X +HB1 CT1 CT2A HA2 0.2000 3 0.00 ! From X CT1 CT2 X +HB1 CT1 CT2A CT2 0.2000 3 0.00 ! From X CT1 CT2 X +HA2 CT2A CT1 C 0.2000 3 0.00 ! From X CT1 CT2 X +HA2 CT2A CT1 CC 0.2000 3 0.00 ! RB: added for C-ter Glu +HA2 CT2A CT2 HA2 0.1900 3 0.00 ! From X CT2 CT2 X +HA2 CT2A CT2 CC 0.1900 3 0.00 ! From X CT2 CT2 X +HB1 CT1 CT2A CPH1 0.2000 3 0.00 ! From X CT1 CT2 X +C NH1 CT1 CT2A 1.8000 1 0.00 ! from CT2 CT1 NH1 C +H NH1 CT1 CT2A 0.0000 1 0.00 ! from H NH1 CT1 CT2 +CT2A CT1 C O 1.4000 1 0.00 ! from O C CT1 CT2 +CT2A CT1 C NH1 0.0000 1 0.00 ! NH1 C CT1 CT2 +CT2A CT1 C N 0.0000 1 0.00 ! RB: added for GLU-PRO in UBQ +! Glup +CT1 CT2A CT2 CD 0.1900 3 0.00 ! From X CT2 CT2 X +HA2 CT2A CT2 CD 0.1900 3 0.00 ! From X CT2 CT2 X +CT2A CPH1 CPH1 HR1 1.0000 2 180.00 ! from HR1 CPH1 CPH1 CT2 +CT2A CPH1 CPH1 NR3 2.5000 2 180.00 ! from NR3 CPH1 CPH1 CT2 +CT2A CPH1 NR3 H 3.0000 2 180.00 ! from H NR3 CPH1 CT2 +CT2A CPH1 NR3 CPH2 2.5000 2 180.00 ! from CT2 CPH1 NR3 CPH2 +HA2 CT2A CPH1 CPH1 0.0000 3 0.00 ! from HA2 CT2 CPH1 CPH1 +HA2 CT2A CPH1 NR3 0.1900 3 0.00 ! from NR3 CPH1 CT2 HA2 + +! Fit dihedrals +! Variable cutoff based on QM and weighted in favor of alphaR and EXT (5:5:1) +! Shared dihedrals were fitted simultaneously + +! Group-fitted for Lys/Arg/Gln/Met +C CT1 CT2 CT2 0.3500 1 180.00 +C CT1 CT2 CT2 0.4200 2 180.00 +C CT1 CT2 CT2 1.9100 3 180.00 +CT2 CT2 CT1 NH1 0.8800 1 180.00 +CT2 CT2 CT1 NH1 0.0000 2 180.00 +CT2 CT2 CT1 NH1 1.9000 3 0.00 +CC CT2 CT2 CT1 1.8400 1 180.00 +CC CT2 CT2 CT1 0.8400 2 180.00 +CC CT2 CT2 CT1 0.3900 3 180.00 +CT1 CT2 CT2 CT2 0.6300 1 180.00 +CT1 CT2 CT2 CT2 0.0100 2 0.00 +CT1 CT2 CT2 CT2 0.1500 3 0.00 +CT1 CT2 CT2 S 0.1400 1 180.00 +CT1 CT2 CT2 S 0.5400 2 0.00 +CT1 CT2 CT2 S 0.6900 3 0.00 +! Fitted Asn +C CT1 CT2 CC 1.4100 1 180.00 +C CT1 CT2 CC 1.2900 2 180.00 +C CT1 CT2 CC 0.5900 3 180.00 +CC CT2 CT1 NH1 0.2800 1 180.00 +CC CT2 CT1 NH1 0.5000 2 180.00 +CC CT2 CT1 NH1 0.3800 3 0.00 +CT1 CT2 CC NH2 0.6200 1 180.00 +CT1 CT2 CC NH2 0.6600 2 180.00 +CT1 CT2 CC NH2 0.7200 3 180.00 +CT1 CT2 CC O 0.4200 1 180.00 +CT1 CT2 CC O 0.1500 2 180.00 +CT1 CT2 CC O 0.9500 3 180.00 +! Fitted Asp +C CT1 CT2A CC 1.6100 1 180.00 +C CT1 CT2A CC 1.2900 2 180.00 +C CT1 CT2A CC 0.5900 3 180.00 +CC CT2A CT1 NH1 0.6800 1 180.00 +CC CT2A CT1 NH1 0.1000 2 180.00 +CC CT2A CT1 NH1 0.3800 3 0.00 +CT1 CT2A CC OC 0.8400 1 0.00 +CT1 CT2A CC OC 0.9800 2 180.00 +CT1 CT2A CC OC 1.4600 3 0.00 +! Fitted Cys +CT1 CT2 S HS 0.2000 1 0.00 +CT1 CT2 S HS 0.6500 2 0.00 +CT1 CT2 S HS 0.2200 3 0.00 +C CT1 CT2 S 0.2400 1 180.00 +C CT1 CT2 S 0.7500 2 180.00 +C CT1 CT2 S 1.3500 3 180.00 +NH1 CT1 CT2 S 0.3400 1 0.00 +NH1 CT1 CT2 S 0.5000 2 180.00 +NH1 CT1 CT2 S 1.4300 3 0.00 +! Fitted Glu +CC CT2 CT2A CT1 0.0000 1 180.00 +CC CT2 CT2A CT1 0.3800 2 180.00 +CC CT2 CT2A CT1 0.5900 3 180.00 +C CT1 CT2A CT2 0.1100 1 0.00 +C CT1 CT2A CT2 0.9800 2 180.00 +C CT1 CT2A CT2 1.6000 3 180.00 +CC CT1 CT2A CT2 1.6000 3 180.00 +CT2 CT2A CT1 NH1 0.3000 1 0.00 +CT2 CT2A CT1 NH1 0.3500 2 0.00 +CT2 CT2A CT1 NH1 1.7600 3 0.00 +! Group-fitted for Hsd/Hse +CPH1 CPH1 CT2 CT1 1.7400 1 0.00 +CPH1 CPH1 CT2 CT1 0.1500 2 0.00 +CPH1 CPH1 CT2 CT1 0.7700 3 180.00 +CT1 CT2 CPH1 NR1 1.4900 1 0.00 +CT1 CT2 CPH1 NR1 0.0900 2 180.00 +CT1 CT2 CPH1 NR1 0.7900 3 180.00 +CT1 CT2 CPH1 NR2 1.0900 1 0.00 +CT1 CT2 CPH1 NR2 0.0900 2 0.00 +CT1 CT2 CPH1 NR2 0.6700 3 180.00 +C CT1 CT2 CPH1 0.1800 1 180.00 +C CT1 CT2 CPH1 0.6400 2 180.00 +C CT1 CT2 CPH1 0.8700 3 180.00 +CPH1 CT2 CT1 NH1 0.0000 1 0.00 +CPH1 CT2 CT1 NH1 0.0000 2 180.00 +CPH1 CT2 CT1 NH1 0.9000 3 0.00 +! Fitted Hsp +CPH1 CPH1 CT2A CT1 2.0400 1 0.00 +CPH1 CPH1 CT2A CT1 0.4400 2 0.00 +CPH1 CPH1 CT2A CT1 0.1300 3 180.00 +CT1 CT2A CPH1 NR3 0.5300 1 180.00 +CT1 CT2A CPH1 NR3 0.4200 2 180.00 +CT1 CT2A CPH1 NR3 0.3000 3 180.00 +C CT1 CT2A CPH1 1.7500 1 180.00 +C CT1 CT2A CPH1 0.1300 2 0.00 +C CT1 CT2A CPH1 1.8600 3 180.00 +CPH1 CT2A CT1 NH1 1.0900 1 180.00 +CPH1 CT2A CT1 NH1 0.2200 2 180.00 +CPH1 CT2A CT1 NH1 2.3200 3 0.00 +! Group-fitted for Ile/Thr +CT1 CT1 CT2 CT3 0.3800 1 180.00 +CT1 CT1 CT2 CT3 0.1300 2 180.00 +CT1 CT1 CT2 CT3 0.2900 3 180.00 +C CT1 CT1 CT2 0.1000 1 180.00 +C CT1 CT1 CT2 0.5200 2 180.00 +C CT1 CT1 CT2 0.2900 3 180.00 +CT2 CT1 CT1 NH1 0.1200 1 180.00 +CT2 CT1 CT1 NH1 0.3600 2 180.00 +CT2 CT1 CT1 NH1 0.4100 3 0.00 +! Fitted Leu +CT1 CT2 CT1 CT3 0.0500 1 0.00 +CT1 CT2 CT1 CT3 0.1000 2 180.00 +CT1 CT2 CT1 CT3 0.0100 3 180.00 +C CT1 CT2 CT1 0.3200 1 180.00 +C CT1 CT2 CT1 0.6100 2 180.00 +C CT1 CT2 CT1 0.7200 3 180.00 +CT1 CT2 CT1 NH1 0.4800 1 180.00 +CT1 CT2 CT1 NH1 0.4200 2 180.00 +CT1 CT2 CT1 NH1 0.6500 3 0.00 +! Group-fitted for Phe/Tyr +CA CA CT2 CT1 1.0700 1 0.00 +CA CA CT2 CT1 0.2400 2 180.00 +CA CA CT2 CT1 0.1700 3 180.00 +C CT1 CT2 CA 1.2800 1 180.00 +C CT1 CT2 CA 0.9400 2 180.00 +C CT1 CT2 CA 1.5700 3 180.00 +CA CT2 CT1 NH1 0.5200 1 180.00 +CA CT2 CT1 NH1 0.6200 2 180.00 +CA CT2 CT1 NH1 1.5800 3 0.00 +! Fitted Ser +CT1 CT2 OH1 H 0.0200 1 0.00 +CT1 CT2 OH1 H 0.5600 2 0.00 +CT1 CT2 OH1 H 0.4900 3 0.00 +C CT1 CT2 OH1 0.6500 1 180.00 +C CT1 CT2 OH1 0.2500 2 180.00 +C CT1 CT2 OH1 1.1700 3 180.00 +NH1 CT1 CT2 OH1 0.1800 1 180.00 +NH1 CT1 CT2 OH1 0.1900 2 180.00 +NH1 CT1 CT2 OH1 1.4600 3 0.00 +! Group-fitted for Ile/Thr +CT1 CT1 OH1 H 0.1800 1 0.00 +CT1 CT1 OH1 H 0.0600 2 0.00 +CT1 CT1 OH1 H 0.2500 3 0.00 +C CT1 CT1 OH1 0.7900 1 180.00 +C CT1 CT1 OH1 0.3900 2 180.00 +C CT1 CT1 OH1 0.9900 3 180.00 +NH1 CT1 CT1 OH1 0.0900 1 0.00 +NH1 CT1 CT1 OH1 0.1900 2 180.00 +NH1 CT1 CT1 OH1 0.1700 3 0.00 +! Fitted Trp +CA CY CT2 CT1 0.0300 1 0.00 +CA CY CT2 CT1 0.5500 2 0.00 +CA CY CT2 CT1 0.3900 3 180.00 +CPT CY CT2 CT1 0.3600 1 180.00 +CPT CY CT2 CT1 0.0500 2 0.00 +CPT CY CT2 CT1 0.1900 3 180.00 +C CT1 CT2 CY 1.0900 1 180.00 +C CT1 CT2 CY 0.5000 2 180.00 +C CT1 CT2 CY 1.1700 3 180.00 +CY CT2 CT1 NH1 0.2900 1 180.00 +CY CT2 CT1 NH1 0.6600 2 180.00 +CY CT2 CT1 NH1 1.1700 3 0.00 +! Fitted Val +C CT1 CT1 CT3 0.1400 1 180.00 +C CT1 CT1 CT3 0.2600 2 180.00 +C CT1 CT1 CT3 0.3300 3 180.00 +CT3 CT1 CT1 NH1 0.1800 1 0.00 +CT3 CT1 CT1 NH1 0.0600 2 0.00 +CT3 CT1 CT1 NH1 0.5900 3 0.00 +!ASP, CT2->CT2A, jshim +H NH1 CT2A CC 0.0000 1 0.00 +X CT2A CC X 0.0500 6 180.00 +HB1 CT1 CT2A CC 0.2000 3 0.00 +HA2 CT2A CC OC 0.0500 6 180.00 +NH3 CT1 CT2A HA2 0.2000 3 0.00 +NH3 CT1 CT2A CC 0.2000 3 0.00 +CC CT2A CT1 CC 0.2000 3 0.00 +!termini specific terms +CPH1 CT2A CT1 CC 0.2000 3 0.00 +CPH1 CT2A CT1 NH3 0.2000 3 0.00 +CPH1 CT2A CT1 CD 0.2000 3 0.00 +HA2 CT2A CT1 CD 0.2000 3 0.00 +CT2 CT2A CT1 CD 0.2000 3 0.00 +! RESI CYSM and PRES CYSD +H NH2 CT1 CS 0.1100 3 0.00 ! from H NH2 CT1 CT2 or H NH2 CT1 CT2 , kevo +CS CT1 NH1 C 1.8000 1 0.00 ! from CT2 CT1 NH1 C or CT2A CT1 NH1 C , kevo +H NH1 CT1 CS 0.0000 1 0.00 ! from H NH1 CT1 CT2 or H NH1 CT1 CT2 , kevo +N C CT1 CS 0.0000 1 0.00 ! from N C CT1 CT2 or N C CT1 CT2 , kevo +NH1 C CT1 CS 0.0000 1 0.00 ! from NH1 C CT1 CT2 or NH1 C CT1 CT2 , kevo +O C CT1 CS 1.4000 1 0.00 ! from O C CT1 CT2 or O C CT1 CT2 , kevo +HA2 CS CT1 C 0.2000 3 0.00 ! from HA2 CT2 CT1 C or HA2 CT2A CT1 C , kevo +NH1 CT1 CS HA2 0.2000 3 0.00 ! from NH1 CT1 CT2 HA2 or NH1 CT1 CT2A HA2 , kevo +HB1 CT1 CS HA2 0.2000 3 0.00 ! from HB1 CT1 CT2 HA2 or HB1 CT1 CT2A HA2 , kevo +HB1 CT1 CS SS 0.2000 3 0.00 ! from HB1 CT1 CT2 S or HB1 CT1 CT2A S , kevo +C CT1 CS SS 0.2000 3 0.00 ! from X CT1 CT2 X , kevo +NH1 CT1 CS SS 0.2000 3 0.00 ! from X CT1 CT2 X , kevo +! Termini +NH3 CT1 CS HA2 0.2000 3 0.00 ! from X CT1 CT2 X , kevo +NH3 CT1 CS SS 0.2000 3 0.00 ! from X CT1 CT2 X , kevo +NH2 CT1 CS HA2 0.2000 3 0.00 ! from X CT1 CT2 X , kevo +NH2 CT1 CS SS 0.2000 3 0.00 ! from X CT1 CT2 X , kevo +CC CT1 CS HA2 0.2000 3 0.00 ! from X CT1 CT2 X , kevo +CC CT1 CS SS 0.2000 3 0.00 ! from X CT1 CT2 X , kevo +CD CT1 CS HA2 0.2000 3 0.00 ! from X CT1 CT2 X , kevo +CD CT1 CS SS 0.2000 3 0.00 ! from X CT1 CT2 X , kevo +! PRES SERD +NH1 CT1 CT2 OC 0.2000 3 0.00 ! from X CT1 CT2 X , kevo +NH2 CT1 CT2 OC 0.2000 3 0.00 ! from X CT1 CT2 X , kevo +NH3 CT1 CT2 OC 0.2000 3 0.00 ! from X CT1 CT2 X , kevo +C CT1 CT2 OC 0.2000 3 0.00 ! from X CT1 CT2 X , kevo +CC CT1 CT2 OC 0.2000 3 0.00 ! from X CT1 CT2 X , kevo +CD CT1 CT2 OC 0.2000 3 0.00 ! from X CT1 CT2 X , kevo +HB1 CT1 CT2 OC 0.2000 3 0.00 ! from X CT1 CT2 X , kevo + +IMPROPER +! +!V(improper) = Kpsi(psi - psi0)**2 +! +!Kpsi: kcal/mole/rad**2 +!psi0: degrees +!note that the second column of numbers (0) is ignored +! +!atom types Kpsi psi0 +! +HE2 HE2 CE2 CE2 3.0 0 0.00 ! + ! for ethene, yin/adm jr., 12/95 +HR1 NR1 NR2 CPH2 0.5000 0 0.0000 ! ALLOW ARO + ! his, adm jr., 7/05/90 +HR1 NR2 NR1 CPH2 0.5000 0 0.0000 ! ALLOW ARO + ! his, adm jr., 7/05/90 +HR3 CPH1 NR1 CPH1 0.5000 0 0.0000 ! ALLOW ARO + ! adm jr., 3/24/92, maintain old aliphatic H VDW params +HR3 CPH1 NR2 CPH1 0.5000 0 0.0000 ! ALLOW ARO + ! adm jr., 3/24/92, maintain old aliphatic H VDW params +HR3 CPH1 NR3 CPH1 1.0000 0 0.0000 ! ALLOW ARO + ! adm jr., 3/24/92, maintain old aliphatic H VDW params +HR3 NR1 CPH1 CPH1 0.5000 0 0.0000 ! ALLOW ARO + ! adm jr., 3/24/92, maintain old aliphatic H VDW params +HR3 NR2 CPH1 CPH1 0.5000 0 0.0000 ! ALLOW ARO + ! adm jr., 3/24/92, maintain old aliphatic H VDW params +N C CP1 CP3 0.0000 0 0.0000 ! ALLOW PRO + ! 6-31g* AcProNH2 and ProNH2 RLD 5/19/92 +NC2 X X C 45.0000 0 0.0000 ! ALLOW PEP POL ARO + ! mp2/6-311g** guan vibrational data, adm jr., 1/04 +C HC HC NC2 0.0 0 0.0 + ! mp2/6-311g** guan vibrational data, adm jr., 1/04 +NC2 X X HC -2.0 0 0.0 + ! mp2/6-311g** guan vibrational data, adm jr., 1/04 +NH1 X X H 20.0000 0 0.0000 ! ALLOW PEP POL ARO + ! NMA Vibrational Modes (LK) +NH2 X X H 4.0000 0 0.0000 ! ALLOW POL + ! adm jr., 8/13/90 acetamide geometry and vibrations +NR1 CPH1 CPH2 H 0.4500 0 0.0000 ! ALLOW ARO + ! his, adm jr., 7/05/90 +NR1 CPH2 CPH1 H 0.4500 0 0.0000 ! ALLOW ARO + ! his, adm jr., 7/05/90 +NR3 CPH1 CPH2 H 1.2000 0 0.0000 ! ALLOW ARO + ! his, adm jr., 6/27/90 +NR3 CPH2 CPH1 H 1.2000 0 0.0000 ! ALLOW ARO + ! his, adm jr., 6/27/90 +O CP1 NH2 CC 45.0000 0 0.0000 ! ALLOW PEP POL PRO + ! 6-31g* AcProNH2 and ProNH2 RLD 5/19/92 +O CT1 NH2 CC 45.0000 0 0.0000 ! ALLOW PEP POL + ! adm jr., 8/13/90 acetamide geometry and vibrations +O CT2 NH2 CC 45.0000 0 0.0000 ! ALLOW PEP POL + ! adm jr., 8/13/90 acetamide geometry and vibrations +O CT3 NH2 CC 45.0000 0 0.0000 ! ALLOW PEP POL + ! adm jr., 8/13/90 acetamide geometry and vibrations +O HA1 NH2 CC 45.0000 0 0.0000 ! ALLOW PEP POL PRO + ! adm jr., 5/13/91, formamide geometry and vibrations +O N CT2 CC 120.0000 0 0.0000 ! ALLOW PEP POL PRO + ! 6-31g* AcProNH2 and ProNH2 RLD 5/19/92 +O NH2 CP1 CC 45.0000 0 0.0000 ! ALLOW PEP POL PRO + ! 6-31g* AcProNH2 and ProNH2 RLD 5/19/92 +O NH2 CT1 CC 45.0000 0 0.0000 ! ALLOW PEP POL + ! adm jr., 8/13/90 acetamide geometry and vibrations +O NH2 CT2 CC 45.0000 0 0.0000 ! ALLOW PEP POL + ! adm jr., 8/13/90 acetamide geometry and vibrations +O NH2 CT3 CC 45.0000 0 0.0000 ! ALLOW PEP POL + ! adm jr., 8/13/90 acetamide geometry and vibrations +O NH2 HA1 CC 45.0000 0 0.0000 ! ALLOW PEP POL + ! adm jr., 5/13/91, formamide geometry and vibrations +O X X C 120.0000 0 0.0000 ! ALLOW PEP POL ARO + ! NMA Vibrational Modes (LK) +OB X X CD 100.0000 0 0.0000 ! ALLOW ALC ARO POL + ! adm jr., 10/17/90, acetic acid vibrations +OC X X CC 96.0000 0 0.0000 ! ALLOW PEP POL ARO ION + ! 90.0->96.0 acetate, single impr (KK) +CC X X CT1 96.0000 0 0.0000 ! ALLOW PEP POL ARO ION + ! 90.0->96.0 acetate, single impr (KK) +CC X X CT2 96.0000 0 0.0000 ! ALLOW PEP POL ARO ION + ! 90.0->96.0 acetate, single impr (KK) +CC X X CT3 96.0000 0 0.0000 ! ALLOW PEP POL ARO ION + ! 90.0->96.0 acetate, single impr (KK) + +CMAP +! 2D grid correction data. +! Finalfix3, Feig/Best/MacKerell 2010 + +! Jing Huang/Alex MacKerell adjustments to correct for +! oversampling of alpha L conformation. 2016/1 + +! alanine map +C NH1 CT1 C NH1 CT1 C NH1 24 + +! insertion 1 +!-180 + 0.13 0.77 0.97 1.25 2.12 + 2.72 2.09 1.79 0.78 -0.69 + 1.00 -2.20 -4.83 -4.82 -4.91 + -3.59 -2.77 -2.78 -2.45 -2.35 + -2.34 -1.52 -0.95 -0.04 + +!-165 + -0.13 1.38 1.58 1.87 2.40 + 2.49 2.44 1.93 1.09 0.64 + 0.26 -2.80 -4.01 -4.14 -3.42 + -2.60 -2.30 -1.50 -1.10 -0.86 + -0.64 -0.21 -1.08 -1.12 + +!-150 + 0.08 1.42 1.62 2.05 2.65 + 2.72 2.32 1.99 1.56 2.46 + -0.23 -1.82 -2.58 -3.01 -2.55 + -1.89 -1.35 -0.73 0.07 -0.23 + -0.77 -1.28 -1.29 -0.82 + +!-135 + 0.93 1.52 2.24 2.55 3.11 + 2.92 2.46 2.19 2.06 1.85 + 0.12 -1.18 -2.00 -2.28 -1.96 + -1.34 -0.93 0.02 0.31 -0.52 + -1.15 -0.98 -0.57 -0.44 + +!-120 + 1.36 1.96 2.70 3.04 3.70 + 3.56 2.64 2.77 2.72 1.63 + 0.71 -0.79 -2.12 -2.63 -1.80 + -0.43 -0.06 0.44 0.91 -0.55 + -0.97 -0.86 -0.25 0.45 + +!-105 + 2.05 2.54 2.82 3.09 3.37 + 3.55 3.07 2.90 2.96 2.12 + 0.91 -0.82 -2.09 -2.24 -1.46 + 0.21 0.08 0.77 1.04 -0.12 + -0.32 -0.16 0.31 0.73 + +!-90 + 1.45 2.75 2.74 3.16 3.45 + 3.34 3.18 3.90 3.34 2.44 + 0.91 -0.61 -1.51 -1.62 -0.96 + -0.02 0.42 0.91 0.46 0.15 + -0.07 0.02 0.28 0.75 + +!-75 + 1.38 3.35 2.35 3.06 3.81 + 3.70 3.58 4.21 3.54 1.69 + 0.10 -0.68 -0.12 -0.43 -0.60 + 0.23 0.42 0.30 0.55 0.19 + -0.25 -0.19 -0.25 0.47 + +!-60 + 0.24 1.23 1.72 3.17 4.21 + 4.39 4.28 3.67 2.27 -0.48 + -0.41 -0.04 -0.36 -0.82 -0.17 + 0.14 0.27 0.32 0.31 -0.67 + -0.95 -1.53 -1.48 -0.20 + +!-45 + -1.18 0.08 2.35 4.21 5.38 + 5.39 4.38 2.46 1.12 0.11 + 0.01 -0.15 -0.80 -0.58 0.08 + 0.27 -0.05 0.38 0.25 -0.89 + -1.58 -1.95 -1.98 -2.00 + +!-30 + -1.17 1.07 4.18 6.74 6.07 + 4.81 2.78 1.32 0.77 -0.01 + 0.28 -0.71 1.31 1.52 1.92 + 2.22 0.19 0.53 0.33 -1.60 + -2.85 -3.55 -3.28 -2.66 + +!-15 + 0.29 5.59 3.73 3.22 3.27 + 2.52 1.59 1.38 0.86 0.66 + 1.62 0.85 0.51 0.74 1.02 + 1.62 -0.34 0.18 -0.61 -2.56 + -3.79 -3.81 -3.16 -1.75 + +!0 + 2.83 0.79 0.32 0.48 0.63 + 0.98 1.24 1.67 1.65 2.52 + 1.61 0.78 0.12 0.07 0.12 + -1.57 -1.21 -1.93 -2.60 -3.79 + -3.93 -3.62 -2.68 -0.92 + +!15 + -0.78 -1.91 -2.05 -1.85 -1.05 + 0.18 1.68 2.22 1.36 2.45 + 1.44 0.68 -0.24 -0.54 -0.79 + -2.18 -3.21 -4.35 -3.94 -3.91 + -3.46 -2.77 1.76 0.31 + +!30 + -2.96 -3.48 -3.44 -2.40 -1.13 + 0.34 1.43 1.39 0.97 2.46 + 1.52 0.55 -0.41 -1.48 -3.58 + -4.13 -4.56 -4.44 -3.58 -2.96 + -1.96 -1.07 -1.60 -2.45 + +!45 + -4.02 -3.84 -3.37 -2.33 -0.98 + 0.36 0.81 0.75 0.50 1.90 + 0.77 -0.42 -3.29 -3.91 -4.52 + -4.89 -3.85 -4.15 -2.67 -2.37 + -2.86 -3.42 -3.67 -3.60 + +!60 + -3.35 -2.98 -2.32 -1.24 -0.26 + 0.72 0.67 0.44 2.40 1.63 + -2.01 -3.31 -3.99 -4.53 -4.85 + -3.77 -3.94 -3.89 -2.61 -3.51 + -3.76 -3.64 -3.45 -3.34 + +!75 + -2.25 -1.64 -1.01 0.04 0.64 + 0.82 0.52 -0.01 -0.37 -1.19 + -2.39 -3.38 -4.50 -5.59 -5.51 + -4.94 -3.83 -3.84 -3.70 -4.15 + -4.17 -3.73 -3.74 -2.62 + +!90 + -1.72 -1.18 -0.43 0.28 0.81 + 0.80 0.48 -0.34 -0.79 -1.77 + -2.81 -3.80 -5.22 -6.28 -6.58 + -5.64 -5.06 -4.02 -4.15 -4.47 + -4.10 -3.77 -3.16 -2.65 + +!105 + -1.85 -1.09 -0.45 0.13 1.01 + 0.88 0.49 -0.22 -0.86 -1.68 + -3.01 -4.13 -5.99 -6.86 -6.83 + -5.85 -3.86 -4.86 -4.91 -4.72 + -4.60 -4.09 -3.27 -2.41 + +!120 + -1.97 -1.12 -0.54 -0.15 0.76 + 1.04 0.76 0.31 -0.33 -1.87 + -3.37 -5.01 -6.12 -7.05 -6.98 + -3.70 -4.51 -5.09 -5.42 -4.85 + -4.44 -4.00 -3.42 -2.75 + +!135 + -2.11 -1.17 -0.32 -0.01 0.32 + 1.09 0.94 0.63 -0.17 -1.83 + -3.47 -4.95 -6.11 -1.92 -4.05 + -5.00 -5.00 -4.84 -4.89 -4.30 + -4.49 -4.44 -4.16 -3.18 + +!150 + -1.76 -0.40 0.02 0.36 0.63 + 1.26 1.36 0.95 -0.07 -1.48 + -3.15 1.84 -1.76 -5.09 -5.74 + -5.39 -4.78 -4.19 -4.12 -4.04 + -4.13 -4.03 -4.03 -2.94 + +!165 + -0.81 -0.07 0.38 0.54 1.28 + 1.64 1.70 1.52 0.63 -1.09 + -2.74 -0.74 -4.56 -6.41 -5.89 + -5.14 -4.19 -3.67 -3.84 -3.56 + -3.55 -3.25 -2.75 -1.81 + + +! alanine before proline map + +C NH1 CT1 C NH1 CT1 C N 24 + +! insertion 2 +!-180 + 0.13 0.77 0.97 1.25 2.12 + 2.72 2.09 1.79 0.78 -0.69 + 1.00 -2.20 -4.83 -4.82 -4.91 + -3.59 -2.77 -2.78 -2.45 -2.35 + -2.34 -1.52 -0.95 -0.04 + +!-165 + -0.13 1.38 1.58 1.87 2.40 + 2.49 2.44 1.93 1.09 0.64 + 0.26 -2.80 -4.01 -4.14 -3.42 + -2.60 -2.30 -1.50 -1.10 -0.86 + -0.64 -0.21 -1.08 -1.12 + +!-150 + 0.08 1.42 1.62 2.05 2.65 + 2.72 2.32 1.99 1.56 2.46 + -0.23 -1.82 -2.58 -3.01 -2.55 + -1.89 -1.35 -0.73 0.07 -0.23 + -0.77 -1.28 -1.29 -0.82 + +!-135 + 0.93 1.52 2.24 2.55 3.11 + 2.92 2.46 2.19 2.06 1.85 + 0.12 -1.18 -2.00 -2.28 -1.96 + -1.34 -0.93 0.02 0.31 -0.52 + -1.15 -0.98 -0.57 -0.44 + +!-120 + 1.36 1.96 2.70 3.04 3.70 + 3.56 2.64 2.77 2.72 1.63 + 0.71 -0.79 -2.12 -2.63 -1.80 + -0.43 -0.06 0.44 0.91 -0.55 + -0.97 -0.86 -0.25 0.45 + +!-105 + 2.05 2.54 2.82 3.09 3.37 + 3.55 3.07 2.90 2.96 2.12 + 0.91 -0.82 -2.09 -2.24 -1.46 + 0.21 0.08 0.77 1.04 -0.12 + -0.32 -0.16 0.31 0.73 + +!-90 + 1.45 2.75 2.74 3.16 3.45 + 3.34 3.18 3.90 3.34 2.44 + 0.91 -0.61 -1.51 -1.62 -0.96 + -0.02 0.42 0.91 0.46 0.15 + -0.07 0.02 0.28 0.75 + +!-75 + 1.38 3.35 2.35 3.06 3.81 + 3.70 3.58 4.21 3.54 1.69 + 0.10 -0.68 -0.12 -0.43 -0.60 + 0.23 0.42 0.30 0.55 0.19 + -0.25 -0.19 -0.25 0.47 + +!-60 + 0.24 1.23 1.72 3.17 4.21 + 4.39 4.28 3.67 2.27 -0.48 + -0.41 -0.04 -0.36 -0.82 -0.17 + 0.14 0.27 0.32 0.31 -0.67 + -0.95 -1.53 -1.48 -0.20 + +!-45 + -1.18 0.08 2.35 4.21 5.38 + 5.39 4.38 2.46 1.12 0.11 + 0.01 -0.15 -0.80 -0.58 0.08 + 0.27 -0.05 0.38 0.25 -0.89 + -1.58 -1.95 -1.98 -2.00 + +!-30 + -1.17 1.07 4.18 6.74 6.07 + 4.81 2.78 1.32 0.77 -0.01 + 0.28 -0.71 1.31 1.52 1.92 + 2.22 0.19 0.53 0.33 -1.60 + -2.85 -3.55 -3.28 -2.66 + +!-15 + 0.29 5.59 3.73 3.22 3.27 + 2.52 1.59 1.38 0.86 0.66 + 1.62 0.85 0.51 0.74 1.02 + 1.62 -0.34 0.18 -0.61 -2.56 + -3.79 -3.81 -3.16 -1.75 + +!0 + 2.83 0.79 0.32 0.48 0.63 + 0.98 1.24 1.67 1.65 2.52 + 1.61 0.78 0.12 0.07 0.12 + -1.57 -1.21 -1.93 -2.60 -3.79 + -3.93 -3.62 -2.68 -0.92 + +!15 + -0.78 -1.91 -2.05 -1.85 -1.05 + 0.18 1.68 2.22 1.36 2.45 + 1.44 0.68 -0.24 -0.54 -0.79 + -2.18 -3.21 -4.35 -3.94 -3.91 + -3.46 -2.77 1.76 0.31 + +!30 + -2.96 -3.48 -3.44 -2.40 -1.13 + 0.34 1.43 1.39 0.97 2.46 + 1.52 0.55 -0.41 -1.48 -3.58 + -4.13 -4.56 -4.44 -3.58 -2.96 + -1.96 -1.07 -1.60 -2.45 + +!45 + -4.02 -3.84 -3.37 -2.33 -0.98 + 0.36 0.81 0.75 0.50 1.90 + 0.77 -0.42 -3.29 -3.91 -4.52 + -4.89 -3.85 -4.15 -2.67 -2.37 + -2.86 -3.42 -3.67 -3.60 + +!60 + -3.35 -2.98 -2.32 -1.24 -0.26 + 0.72 0.67 0.44 2.40 1.63 + -2.01 -3.31 -3.99 -4.53 -4.85 + -3.77 -3.94 -3.89 -2.61 -3.51 + -3.76 -3.64 -3.45 -3.34 + +!75 + -2.25 -1.64 -1.01 0.04 0.64 + 0.82 0.52 -0.01 -0.37 -1.19 + -2.39 -3.38 -4.50 -5.59 -5.51 + -4.94 -3.83 -3.84 -3.70 -4.15 + -4.17 -3.73 -3.74 -2.62 + +!90 + -1.72 -1.18 -0.43 0.28 0.81 + 0.80 0.48 -0.34 -0.79 -1.77 + -2.81 -3.80 -5.22 -6.28 -6.58 + -5.64 -5.06 -4.02 -4.15 -4.47 + -4.10 -3.77 -3.16 -2.65 + +!105 + -1.85 -1.09 -0.45 0.13 1.01 + 0.88 0.49 -0.22 -0.86 -1.68 + -3.01 -4.13 -5.99 -6.86 -6.83 + -5.85 -3.86 -4.86 -4.91 -4.72 + -4.60 -4.09 -3.27 -2.41 + +!120 + -1.97 -1.12 -0.54 -0.15 0.76 + 1.04 0.76 0.31 -0.33 -1.87 + -3.37 -5.01 -6.12 -7.05 -6.98 + -3.70 -4.51 -5.09 -5.42 -4.85 + -4.44 -4.00 -3.42 -2.75 + +!135 + -2.11 -1.17 -0.32 -0.01 0.32 + 1.09 0.94 0.63 -0.17 -1.83 + -3.47 -4.95 -6.11 -1.92 -4.05 + -5.00 -5.00 -4.84 -4.89 -4.30 + -4.49 -4.44 -4.16 -3.18 + +!150 + -1.76 -0.40 0.02 0.36 0.63 + 1.26 1.36 0.95 -0.07 -1.48 + -3.15 1.84 -1.76 -5.09 -5.74 + -5.39 -4.78 -4.19 -4.12 -4.04 + -4.13 -4.03 -4.03 -2.94 + +!165 + -0.81 -0.07 0.38 0.54 1.28 + 1.64 1.70 1.52 0.63 -1.09 + -2.74 -0.74 -4.56 -6.41 -5.89 + -5.14 -4.19 -3.67 -3.84 -3.56 + -3.55 -3.25 -2.75 -1.81 + + +! proline +! mp2/aug-cc-pVDZ//RIMP2/VTZ/VQZ CBS map +C N CP1 C N CP1 C NH1 24 + +! phi = -180 + 2.973500 3.348200 3.062900 2.113400 1.040500 + 0.770600 0.785200 0.263300 -0.479000 -0.583000 + -0.463800 -0.292600 0.000000 0.259100 0.177100 + -0.151200 -0.173500 0.211700 0.348900 -0.135600 + -0.950000 -1.256600 -0.292800 1.560000 + +! phi = -165 + 5.674100 6.011400 5.562700 4.467300 3.390800 + 3.008800 2.848600 2.311200 1.661400 1.468400 + 1.142700 1.437400 2.113200 2.799500 2.989100 + 2.869000 3.016100 3.328500 3.232900 2.547600 + 1.647200 1.422700 2.517100 4.339800 + +! phi = -150 + 6.752800 6.973200 6.444300 5.389800 4.438600 + 4.046000 3.832800 3.442400 3.303500 3.010000 + 2.838100 3.162200 3.778300 4.362800 4.603600 + 4.546200 4.702100 4.837200 4.549500 3.849600 + 3.099200 3.031800 4.060200 5.624800 + +! phi = -135 + 7.627800 8.153400 7.342500 5.893500 4.799200 + 4.433400 4.551500 4.442800 2.222200 0.776300 + 0.790000 2.152300 3.932900 5.274900 5.830800 + 5.988600 5.588500 5.211000 4.918000 4.292100 + 3.495500 3.449800 4.617700 6.311700 + +! phi = -120 + 8.115600 8.477200 7.754300 6.585000 5.537900 + 4.964300 4.929000 4.421200 2.336100 1.257800 + 1.769300 3.359900 5.018000 6.055500 6.217600 + 5.726100 5.512200 5.820200 5.716700 4.872300 + 4.066800 4.094600 5.284900 6.931500 + +! phi = -105 + 9.249700 9.483000 8.668500 7.525300 7.003200 + 6.834600 6.822100 5.287600 3.320600 2.640300 + 3.464800 5.100300 6.537600 6.885600 5.842000 + 5.248700 5.540200 6.652400 7.196700 6.625400 + 5.710100 5.581700 6.651500 8.192800 + +! phi = -90 + 9.335600 9.208000 8.564600 8.010200 7.885100 + 8.212200 8.737100 8.429100 7.306500 6.474200 + 6.651300 7.484700 8.195300 8.295000 7.407200 + 6.529900 6.242000 6.227500 6.347300 6.449700 + 6.404700 6.579300 7.391700 8.570700 + +! phi = -75 + 10.955200 11.455400 11.173300 10.428700 10.062400 + 10.044500 9.279600 6.965100 5.361500 5.102700 + 6.267600 7.871600 8.009800 7.104500 6.616400 + 6.733700 7.504000 8.664700 9.282800 8.795900 + 7.872500 7.612400 8.498100 9.894000 + +! phi = -60 + 8.422900 8.529200 8.608500 9.306400 10.239400 + 11.025900 11.510800 9.283500 7.566000 6.624600 + 7.038700 8.222400 8.786400 8.512000 8.103500 + 7.988200 8.192900 8.291000 8.055600 7.436800 + 6.651800 6.317000 6.802500 7.746300 + +! phi = -45 + 6.913200 7.937400 8.610800 9.316600 9.388500 + 9.408400 8.828800 7.297900 5.456400 4.742700 + 5.793100 7.118800 7.565400 7.598500 7.438700 + 7.512500 7.878100 8.082200 7.642700 6.320500 + 4.680400 3.830500 4.215800 5.435200 + +! phi = -30 + 5.466700 7.116000 8.908800 8.347200 7.413500 + 7.047000 6.031600 4.193100 2.674800 3.023700 + 4.485300 5.451700 6.214900 6.422600 6.229300 + 6.191100 6.488900 6.646400 5.833400 3.751300 + 1.719800 1.064900 1.955800 3.860800 + +! phi = -15 + 3.061500 5.603800 12.179500 6.295200 5.323400 + 4.826500 3.705600 2.461500 2.291600 3.145900 + 3.562100 4.443600 5.337500 5.728800 5.694800 + 5.641600 5.943300 6.169000 4.759500 2.569400 + 1.357100 1.669800 3.212300 5.031900 + +! phi = 0 + 8.085900 8.051100 5.023600 3.450800 2.836100 + 2.192500 1.566200 1.456300 2.039300 1.945200 + 2.188400 2.921300 3.467500 3.543500 3.374500 + 3.472300 4.069900 3.615600 2.082200 0.958600 + 0.792600 1.494200 2.794900 4.853100 + +! phi = 15 + 6.639500 5.177400 3.252300 1.952700 1.078400 + 0.888300 1.505400 2.442300 2.178600 1.578600 + 1.777400 2.395400 2.820200 2.795200 2.662400 + 2.917100 2.562100 1.557900 1.322300 1.631400 + 2.051200 2.555600 3.039100 4.915000 + +! phi = 30 + 7.548800 5.095500 2.747000 0.955200 0.444500 + 1.318700 2.733300 3.223200 2.565500 2.150900 + 2.394400 2.939300 3.266000 3.210000 3.113400 + 2.491300 0.978300 0.815300 1.522700 2.055600 + 2.199900 2.327600 3.474200 7.977800 + +! phi = 45 + 0.000000 0.000000 0.000000 0.000000 0.000000 + 0.000000 0.000000 0.000000 0.000000 0.000000 + 0.000000 0.000000 0.000000 0.000000 0.000000 + 0.000000 0.000000 0.000000 0.000000 0.000000 + 0.000000 0.000000 0.000000 0.000000 + +! phi = 60 + 0.000000 0.000000 0.000000 0.000000 0.000000 + 0.000000 0.000000 0.000000 0.000000 0.000000 + 0.000000 0.000000 0.000000 0.000000 0.000000 + 0.000000 0.000000 0.000000 0.000000 0.000000 + 0.000000 0.000000 0.000000 0.000000 + +! phi = 75 + 0.000000 0.000000 0.000000 0.000000 0.000000 + 0.000000 0.000000 0.000000 0.000000 0.000000 + 0.000000 0.000000 0.000000 0.000000 0.000000 + 0.000000 0.000000 0.000000 0.000000 0.000000 + 0.000000 0.000000 0.000000 0.000000 + +! phi = 90 + 0.000000 0.000000 0.000000 0.000000 0.000000 + 0.000000 0.000000 0.000000 0.000000 0.000000 + 0.000000 0.000000 0.000000 0.000000 0.000000 + 0.000000 0.000000 0.000000 0.000000 0.000000 + 0.000000 0.000000 0.000000 0.000000 + +! phi = 105 + 0.000000 0.000000 0.000000 0.000000 0.000000 + 0.000000 0.000000 0.000000 0.000000 0.000000 + 0.000000 0.000000 0.000000 0.000000 0.000000 + 0.000000 0.000000 0.000000 0.000000 0.000000 + 0.000000 0.000000 0.000000 0.000000 + +! phi = 120 + 0.000000 0.000000 0.000000 0.000000 0.000000 + 0.000000 0.000000 0.000000 0.000000 0.000000 + 0.000000 0.000000 0.000000 0.000000 0.000000 + 0.000000 0.000000 0.000000 0.000000 0.000000 + 0.000000 0.000000 0.000000 0.000000 + +! phi = 135 + 0.000000 0.000000 0.000000 0.000000 0.000000 + 0.000000 0.000000 0.000000 0.000000 0.000000 + 0.000000 0.000000 0.000000 0.000000 0.000000 + 0.000000 0.000000 0.000000 0.000000 0.000000 + 0.000000 0.000000 0.000000 0.000000 + +! phi = 150 + 0.000000 0.000000 0.000000 0.000000 0.000000 + 0.000000 0.000000 0.000000 0.000000 0.000000 + 0.000000 0.000000 0.000000 0.000000 0.000000 + 0.000000 0.000000 0.000000 0.000000 0.000000 + 0.000000 0.000000 0.000000 0.000000 + +! phi = 165 + 0.000000 0.000000 0.000000 0.000000 0.000000 + 0.000000 0.000000 0.000000 0.000000 0.000000 + 0.000000 0.000000 0.000000 0.000000 0.000000 + 0.000000 0.000000 0.000000 0.000000 0.000000 + 0.000000 0.000000 0.000000 0.000000 + +!2 adjacent prolines +! mp2/aug-cc-pVDZ//RIMP2/VTZ/VQZ CBS map +C N CP1 C N CP1 C N 24 + +! phi = -180 + 2.973500 3.348200 3.062900 2.113400 1.040500 + 0.770600 0.785200 0.263300 -0.479000 -0.583000 + -0.463800 -0.292600 0.000000 0.259100 0.177100 + -0.151200 -0.173500 0.211700 0.348900 -0.135600 + -0.950000 -1.256600 -0.292800 1.560000 + +! phi = -165 + 5.674100 6.011400 5.562700 4.467300 3.390800 + 3.008800 2.848600 2.311200 1.661400 1.468400 + 1.142700 1.437400 2.113200 2.799500 2.989100 + 2.869000 3.016100 3.328500 3.232900 2.547600 + 1.647200 1.422700 2.517100 4.339800 + +! phi = -150 + 6.752800 6.973200 6.444300 5.389800 4.438600 + 4.046000 3.832800 3.442400 3.303500 3.010000 + 2.838100 3.162200 3.778300 4.362800 4.603600 + 4.546200 4.702100 4.837200 4.549500 3.849600 + 3.099200 3.031800 4.060200 5.624800 + +! phi = -135 + 7.627800 8.153400 7.342500 5.893500 4.799200 + 4.433400 4.551500 4.442800 2.222200 0.776300 + 0.790000 2.152300 3.932900 5.274900 5.830800 + 5.988600 5.588500 5.211000 4.918000 4.292100 + 3.495500 3.449800 4.617700 6.311700 + +! phi = -120 + 8.115600 8.477200 7.754300 6.585000 5.537900 + 4.964300 4.929000 4.421200 2.336100 1.257800 + 1.769300 3.359900 5.018000 6.055500 6.217600 + 5.726100 5.512200 5.820200 5.716700 4.872300 + 4.066800 4.094600 5.284900 6.931500 + +! phi = -105 + 9.249700 9.483000 8.668500 7.525300 7.003200 + 6.834600 6.822100 5.287600 3.320600 2.640300 + 3.464800 5.100300 6.537600 6.885600 5.842000 + 5.248700 5.540200 6.652400 7.196700 6.625400 + 5.710100 5.581700 6.651500 8.192800 + +! phi = -90 + 9.335600 9.208000 8.564600 8.010200 7.885100 + 8.212200 8.737100 8.429100 7.306500 6.474200 + 6.651300 7.484700 8.195300 8.295000 7.407200 + 6.529900 6.242000 6.227500 6.347300 6.449700 + 6.404700 6.579300 7.391700 8.570700 + +! phi = -75 + 10.955200 11.455400 11.173300 10.428700 10.062400 + 10.044500 9.279600 6.965100 5.361500 5.102700 + 6.267600 7.871600 8.009800 7.104500 6.616400 + 6.733700 7.504000 8.664700 9.282800 8.795900 + 7.872500 7.612400 8.498100 9.894000 + +! phi = -60 + 8.422900 8.529200 8.608500 9.306400 10.239400 + 11.025900 11.510800 9.283500 7.566000 6.624600 + 7.038700 8.222400 8.786400 8.512000 8.103500 + 7.988200 8.192900 8.291000 8.055600 7.436800 + 6.651800 6.317000 6.802500 7.746300 + +! phi = -45 + 6.913200 7.937400 8.610800 9.316600 9.388500 + 9.408400 8.828800 7.297900 5.456400 4.742700 + 5.793100 7.118800 7.565400 7.598500 7.438700 + 7.512500 7.878100 8.082200 7.642700 6.320500 + 4.680400 3.830500 4.215800 5.435200 + +! phi = -30 + 5.466700 7.116000 8.908800 8.347200 7.413500 + 7.047000 6.031600 4.193100 2.674800 3.023700 + 4.485300 5.451700 6.214900 6.422600 6.229300 + 6.191100 6.488900 6.646400 5.833400 3.751300 + 1.719800 1.064900 1.955800 3.860800 + +! phi = -15 + 3.061500 5.603800 12.179500 6.295200 5.323400 + 4.826500 3.705600 2.461500 2.291600 3.145900 + 3.562100 4.443600 5.337500 5.728800 5.694800 + 5.641600 5.943300 6.169000 4.759500 2.569400 + 1.357100 1.669800 3.212300 5.031900 + +! phi = 0 + 8.085900 8.051100 5.023600 3.450800 2.836100 + 2.192500 1.566200 1.456300 2.039300 1.945200 + 2.188400 2.921300 3.467500 3.543500 3.374500 + 3.472300 4.069900 3.615600 2.082200 0.958600 + 0.792600 1.494200 2.794900 4.853100 + +! phi = 15 + 6.639500 5.177400 3.252300 1.952700 1.078400 + 0.888300 1.505400 2.442300 2.178600 1.578600 + 1.777400 2.395400 2.820200 2.795200 2.662400 + 2.917100 2.562100 1.557900 1.322300 1.631400 + 2.051200 2.555600 3.039100 4.915000 + +! phi = 30 + 7.548800 5.095500 2.747000 0.955200 0.444500 + 1.318700 2.733300 3.223200 2.565500 2.150900 + 2.394400 2.939300 3.266000 3.210000 3.113400 + 2.491300 0.978300 0.815300 1.522700 2.055600 + 2.199900 2.327600 3.474200 7.977800 + +! phi = 45 + 0.000000 0.000000 0.000000 0.000000 0.000000 + 0.000000 0.000000 0.000000 0.000000 0.000000 + 0.000000 0.000000 0.000000 0.000000 0.000000 + 0.000000 0.000000 0.000000 0.000000 0.000000 + 0.000000 0.000000 0.000000 0.000000 + +! phi = 60 + 0.000000 0.000000 0.000000 0.000000 0.000000 + 0.000000 0.000000 0.000000 0.000000 0.000000 + 0.000000 0.000000 0.000000 0.000000 0.000000 + 0.000000 0.000000 0.000000 0.000000 0.000000 + 0.000000 0.000000 0.000000 0.000000 + +! phi = 75 + 0.000000 0.000000 0.000000 0.000000 0.000000 + 0.000000 0.000000 0.000000 0.000000 0.000000 + 0.000000 0.000000 0.000000 0.000000 0.000000 + 0.000000 0.000000 0.000000 0.000000 0.000000 + 0.000000 0.000000 0.000000 0.000000 + +! phi = 90 + 0.000000 0.000000 0.000000 0.000000 0.000000 + 0.000000 0.000000 0.000000 0.000000 0.000000 + 0.000000 0.000000 0.000000 0.000000 0.000000 + 0.000000 0.000000 0.000000 0.000000 0.000000 + 0.000000 0.000000 0.000000 0.000000 + +! phi = 105 + 0.000000 0.000000 0.000000 0.000000 0.000000 + 0.000000 0.000000 0.000000 0.000000 0.000000 + 0.000000 0.000000 0.000000 0.000000 0.000000 + 0.000000 0.000000 0.000000 0.000000 0.000000 + 0.000000 0.000000 0.000000 0.000000 + +! phi = 120 + 0.000000 0.000000 0.000000 0.000000 0.000000 + 0.000000 0.000000 0.000000 0.000000 0.000000 + 0.000000 0.000000 0.000000 0.000000 0.000000 + 0.000000 0.000000 0.000000 0.000000 0.000000 + 0.000000 0.000000 0.000000 0.000000 + +! phi = 135 + 0.000000 0.000000 0.000000 0.000000 0.000000 + 0.000000 0.000000 0.000000 0.000000 0.000000 + 0.000000 0.000000 0.000000 0.000000 0.000000 + 0.000000 0.000000 0.000000 0.000000 0.000000 + 0.000000 0.000000 0.000000 0.000000 + +! phi = 150 + 0.000000 0.000000 0.000000 0.000000 0.000000 + 0.000000 0.000000 0.000000 0.000000 0.000000 + 0.000000 0.000000 0.000000 0.000000 0.000000 + 0.000000 0.000000 0.000000 0.000000 0.000000 + 0.000000 0.000000 0.000000 0.000000 + +! phi = 165 + 0.000000 0.000000 0.000000 0.000000 0.000000 + 0.000000 0.000000 0.000000 0.000000 0.000000 + 0.000000 0.000000 0.000000 0.000000 0.000000 + 0.000000 0.000000 0.000000 0.000000 0.000000 + 0.000000 0.000000 0.000000 0.000000 + +! glycine map +! mp2/aug-cc-pVDZ//RIMP2/VTZ/VQZ CBS map +C NH1 CT2 C NH1 CT2 C NH1 24 + +! phi = -180 + 0.235350 0.182300 0.177200 0.396800 0.859400 + 1.489700 2.092500 2.297700 1.808600 0.696200 + -0.563300 -1.432700 -1.015100 1.426300 -0.564300 + 0.696200 1.808200 2.301700 2.092600 1.489100 + 0.859500 0.396900 0.176900 0.182400 + +! phi = -165 + 0.020100 -0.203800 -0.269700 0.014200 0.620800 + 1.392400 2.046200 2.188200 1.683900 0.688500 + -0.373700 -0.703500 0.837800 3.704000 -0.730100 + 0.594100 1.713100 2.205800 2.026400 1.529800 + 1.027400 0.623800 0.348400 0.182800 + +! phi = -150 + -0.533600 -0.807400 -0.804600 -0.379800 0.365300 + 1.168000 1.641000 1.618100 1.302200 0.615100 + 0.065700 0.738500 2.959500 -2.036600 -0.934600 + 0.407900 1.517000 1.984800 1.833100 1.435200 + 0.995600 0.562200 0.150600 -0.209000 + +! phi = -135 + -1.208500 -1.429400 -1.319200 -0.817500 -0.112400 + 0.454400 0.737600 0.879300 0.850100 0.670300 + 0.943500 -2.651200 -2.829400 -2.199100 -1.065700 + 0.279600 1.322000 1.668300 1.521300 1.193900 + 0.765300 0.246000 -0.315500 -0.823200 + +! phi = -120 + -1.789100 -1.965500 -1.860700 -1.447900 -0.896500 + -0.401000 -0.015100 0.321300 0.634600 0.976300 + -1.977500 -2.883200 -2.848500 -2.137900 -0.960300 + 0.308700 1.098100 1.245300 1.133600 0.881800 + 0.448200 -0.153900 -0.823700 -1.404300 + +! phi = -105 + -2.246700 -2.487000 -2.473700 -2.135600 -1.577700 + -0.980600 -0.429100 0.144700 0.734000 -0.918300 + -2.299200 -2.882200 -2.668600 -1.847100 -0.719800 + 0.107000 0.496000 0.553500 0.584300 0.494000 + 0.098300 -0.529800 -1.237900 -1.840100 + +! phi = -90 + -2.851100 -3.181100 -3.199500 -2.785300 -2.054300 + -1.242900 -0.476500 0.288100 -0.045300 -1.470600 + -2.558800 -2.869400 -2.450300 -1.582200 -0.930800 + -0.426400 -0.022700 0.000000 -0.097400 -0.136100 + -0.439600 -1.038600 -1.741000 -2.373200 + +! phi = -75 + -3.961800 -4.268200 -4.109000 -3.364700 -2.252200 + -1.140400 -0.209800 0.487300 -0.746200 -2.127700 + -2.932100 -2.898500 -2.247900 -1.730400 -1.177200 + -0.448200 0.034900 -0.073300 -0.531600 -0.933300 + -1.360700 -2.009200 -2.745700 -3.424900 + +! phi = -60 + -5.408000 -5.355100 -4.640100 -3.283200 -1.710200 + -0.423800 0.354400 -0.103700 -1.577700 -2.828300 + -3.151200 -2.649200 -2.183000 -1.761200 -0.981700 + -0.174700 0.262600 0.039200 -0.663000 -1.530700 + -2.478200 -3.465600 -4.334200 -5.011200 + +! phi = -45 + -6.093200 -5.298400 -3.816620 -1.922530 -0.196160 + 0.768200 0.568500 -0.831300 -2.343900 -3.037100 + -2.663700 -2.191100 -2.022900 -1.438500 -0.649000 + 0.077000 0.441500 0.257500 -0.491100 -1.820600 + -3.473100 -4.895200 -5.790700 -6.205900 + +! phi = -30 + -5.258225 -3.675795 -1.631110 0.430085 1.496470 + 0.318200 -0.555100 -1.695500 -2.434200 -2.192600 + -1.691300 -1.890000 -1.708500 -1.206300 -0.567400 + 0.054300 0.497200 0.599600 -0.171000 -2.137600 + -4.237000 -5.584100 -6.135100 -6.067000 + +! phi = -15 + -3.161820 -0.902080 1.432450 -1.452885 -1.560780 + -1.665600 -1.783100 -1.755100 -1.329300 -0.731100 + -1.317000 -1.662800 -1.601200 -1.294900 -0.817300 + -0.197100 0.549500 0.850400 -0.689700 -2.819900 + -4.393000 -5.111500 -5.205690 -4.654785 + +! phi = 0 + 0.034035 -2.349860 -3.412065 -3.620070 -3.450950 + -2.875650 -1.787800 -0.541250 0.410450 -0.372500 + -1.126850 -1.498450 -1.608700 -1.498450 -1.126850 + -0.372500 0.410450 -0.541250 -1.787800 -2.875650 + -3.450950 -3.620070 -3.412065 -2.349860 + +! phi = 15 + -3.162345 -4.654785 -5.205690 -5.111500 -4.393000 + -2.819900 -0.689700 0.850400 0.549500 -0.197100 + -0.817300 -1.294900 -1.601200 -1.662800 -1.317000 + -0.731100 -1.329300 -1.755100 -1.783100 -1.665600 + -1.560780 -1.452885 1.432450 -0.902080 + +! phi = 30 + -5.258220 -6.067000 -6.135100 -5.584100 -4.237000 + -2.137600 -0.171000 0.599600 0.497200 0.054300 + -0.567400 -1.206300 -1.708500 -1.890000 -1.691300 + -2.192600 -2.434200 -1.695500 -0.555100 0.318200 + 1.496470 0.430085 -1.631110 -3.675795 + +! phi = 45 + -6.093300 -6.205900 -5.790700 -4.895200 -3.473100 + -1.820600 -0.491100 0.257500 0.441500 0.077000 + -0.649000 -1.438500 -2.022900 -2.191100 -2.663700 + -3.037100 -2.343900 -0.831300 0.568500 0.768200 + -0.196160 -1.922530 -3.816620 -5.298400 + +! phi = 60 + -5.407500 -5.011200 -4.334200 -3.465600 -2.478200 + -1.530700 -0.663000 0.039200 0.262600 -0.174700 + -0.981700 -1.761200 -2.183000 -2.649200 -3.151200 + -2.828300 -1.577700 -0.103700 0.354400 -0.423800 + -1.710200 -3.283200 -4.640100 -5.355100 + +! phi = 75 + -3.961900 -3.424900 -2.745700 -2.009200 -1.360700 + -0.933300 -0.531600 -0.073300 0.034900 -0.448200 + -1.177200 -1.730400 -2.247900 -2.898500 -2.932100 + -2.127700 -0.746200 0.487300 -0.209800 -1.140400 + -2.252200 -3.364700 -4.109000 -4.268200 + +! phi = 90 + -2.854500 -2.373200 -1.741000 -1.038600 -0.439600 + -0.136100 -0.097400 0.000000 -0.022700 -0.426400 + -0.930800 -1.582200 -2.450300 -2.869400 -2.558800 + -1.470600 -0.045300 0.288100 -0.476500 -1.242900 + -2.054300 -2.785300 -3.199500 -3.181100 + +! phi = 105 + -2.246400 -1.840100 -1.237900 -0.529800 0.098300 + 0.494000 0.584300 0.553500 0.496000 0.107000 + -0.719800 -1.847100 -2.668600 -2.882200 -2.299200 + -0.918300 0.734000 0.144700 -0.429100 -0.980600 + -1.577700 -2.135600 -2.473700 -2.487000 + +! phi = 120 + -1.788800 -1.404300 -0.823700 -0.153900 0.448200 + 0.881800 1.133600 1.245300 1.098100 0.308700 + -0.960300 -2.137900 -2.848500 -2.883200 -1.977500 + 0.976300 0.634600 0.321300 -0.015100 -0.401000 + -0.896500 -1.447900 -1.860700 -1.965500 + +! phi = 135 + -1.208900 -0.823200 -0.315500 0.246000 0.765300 + 1.193900 1.521300 1.668300 1.322000 0.279600 + -1.065700 -2.199100 -2.829400 -2.651200 0.943500 + 0.670300 0.850100 0.879300 0.737600 0.454400 + -0.112400 -0.817500 -1.319200 -1.429400 + +! phi = 150 + -0.533400 -0.209000 0.150600 0.562200 0.995600 + 1.435200 1.833100 1.984800 1.517000 0.407900 + -0.934600 -2.036600 2.959500 0.738500 0.065700 + 0.615100 1.302200 1.618100 1.641000 1.168000 + 0.365300 -0.379800 -0.804600 -0.807400 + +! phi = 165 + 0.019900 0.182800 0.348400 0.623800 1.027400 + 1.529800 2.026400 2.205800 1.713100 0.594100 + -0.730100 3.704000 0.837800 -0.703500 -0.373700 + 0.688500 1.683900 2.188200 2.046200 1.392400 + 0.620800 0.014200 -0.269700 -0.203800 + +! glycine before proline map: use glycine map +! mp2/aug-cc-pVDZ//RIMP2/VTZ/VQZ CBS map +C NH1 CT2 C NH1 CT2 C N 24 + +! phi = -180 + 0.235350 0.182300 0.177200 0.396800 0.859400 + 1.489700 2.092500 2.297700 1.808600 0.696200 + -0.563300 -1.432700 -1.015100 1.426300 -0.564300 + 0.696200 1.808200 2.301700 2.092600 1.489100 + 0.859500 0.396900 0.176900 0.182400 + +! phi = -165 + 0.020100 -0.203800 -0.269700 0.014200 0.620800 + 1.392400 2.046200 2.188200 1.683900 0.688500 + -0.373700 -0.703500 0.837800 3.704000 -0.730100 + 0.594100 1.713100 2.205800 2.026400 1.529800 + 1.027400 0.623800 0.348400 0.182800 + +! phi = -150 + -0.533600 -0.807400 -0.804600 -0.379800 0.365300 + 1.168000 1.641000 1.618100 1.302200 0.615100 + 0.065700 0.738500 2.959500 -2.036600 -0.934600 + 0.407900 1.517000 1.984800 1.833100 1.435200 + 0.995600 0.562200 0.150600 -0.209000 + +! phi = -135 + -1.208500 -1.429400 -1.319200 -0.817500 -0.112400 + 0.454400 0.737600 0.879300 0.850100 0.670300 + 0.943500 -2.651200 -2.829400 -2.199100 -1.065700 + 0.279600 1.322000 1.668300 1.521300 1.193900 + 0.765300 0.246000 -0.315500 -0.823200 + +! phi = -120 + -1.789100 -1.965500 -1.860700 -1.447900 -0.896500 + -0.401000 -0.015100 0.321300 0.634600 0.976300 + -1.977500 -2.883200 -2.848500 -2.137900 -0.960300 + 0.308700 1.098100 1.245300 1.133600 0.881800 + 0.448200 -0.153900 -0.823700 -1.404300 + +! phi = -105 + -2.246700 -2.487000 -2.473700 -2.135600 -1.577700 + -0.980600 -0.429100 0.144700 0.734000 -0.918300 + -2.299200 -2.882200 -2.668600 -1.847100 -0.719800 + 0.107000 0.496000 0.553500 0.584300 0.494000 + 0.098300 -0.529800 -1.237900 -1.840100 + +! phi = -90 + -2.851100 -3.181100 -3.199500 -2.785300 -2.054300 + -1.242900 -0.476500 0.288100 -0.045300 -1.470600 + -2.558800 -2.869400 -2.450300 -1.582200 -0.930800 + -0.426400 -0.022700 0.000000 -0.097400 -0.136100 + -0.439600 -1.038600 -1.741000 -2.373200 + +! phi = -75 + -3.961800 -4.268200 -4.109000 -3.364700 -2.252200 + -1.140400 -0.209800 0.487300 -0.746200 -2.127700 + -2.932100 -2.898500 -2.247900 -1.730400 -1.177200 + -0.448200 0.034900 -0.073300 -0.531600 -0.933300 + -1.360700 -2.009200 -2.745700 -3.424900 + +! phi = -60 + -5.408000 -5.355100 -4.640100 -3.283200 -1.710200 + -0.423800 0.354400 -0.103700 -1.577700 -2.828300 + -3.151200 -2.649200 -2.183000 -1.761200 -0.981700 + -0.174700 0.262600 0.039200 -0.663000 -1.530700 + -2.478200 -3.465600 -4.334200 -5.011200 + +! phi = -45 + -6.093200 -5.298400 -3.816620 -1.922530 -0.196160 + 0.768200 0.568500 -0.831300 -2.343900 -3.037100 + -2.663700 -2.191100 -2.022900 -1.438500 -0.649000 + 0.077000 0.441500 0.257500 -0.491100 -1.820600 + -3.473100 -4.895200 -5.790700 -6.205900 + +! phi = -30 + -5.258225 -3.675795 -1.631110 0.430085 1.496470 + 0.318200 -0.555100 -1.695500 -2.434200 -2.192600 + -1.691300 -1.890000 -1.708500 -1.206300 -0.567400 + 0.054300 0.497200 0.599600 -0.171000 -2.137600 + -4.237000 -5.584100 -6.135100 -6.067000 + +! phi = -15 + -3.161820 -0.902080 1.432450 -1.452885 -1.560780 + -1.665600 -1.783100 -1.755100 -1.329300 -0.731100 + -1.317000 -1.662800 -1.601200 -1.294900 -0.817300 + -0.197100 0.549500 0.850400 -0.689700 -2.819900 + -4.393000 -5.111500 -5.205690 -4.654785 + +! phi = 0 + 0.034035 -2.349860 -3.412065 -3.620070 -3.450950 + -2.875650 -1.787800 -0.541250 0.410450 -0.372500 + -1.126850 -1.498450 -1.608700 -1.498450 -1.126850 + -0.372500 0.410450 -0.541250 -1.787800 -2.875650 + -3.450950 -3.620070 -3.412065 -2.349860 + +! phi = 15 + -3.162345 -4.654785 -5.205690 -5.111500 -4.393000 + -2.819900 -0.689700 0.850400 0.549500 -0.197100 + -0.817300 -1.294900 -1.601200 -1.662800 -1.317000 + -0.731100 -1.329300 -1.755100 -1.783100 -1.665600 + -1.560780 -1.452885 1.432450 -0.902080 + +! phi = 30 + -5.258220 -6.067000 -6.135100 -5.584100 -4.237000 + -2.137600 -0.171000 0.599600 0.497200 0.054300 + -0.567400 -1.206300 -1.708500 -1.890000 -1.691300 + -2.192600 -2.434200 -1.695500 -0.555100 0.318200 + 1.496470 0.430085 -1.631110 -3.675795 + +! phi = 45 + -6.093300 -6.205900 -5.790700 -4.895200 -3.473100 + -1.820600 -0.491100 0.257500 0.441500 0.077000 + -0.649000 -1.438500 -2.022900 -2.191100 -2.663700 + -3.037100 -2.343900 -0.831300 0.568500 0.768200 + -0.196160 -1.922530 -3.816620 -5.298400 + +! phi = 60 + -5.407500 -5.011200 -4.334200 -3.465600 -2.478200 + -1.530700 -0.663000 0.039200 0.262600 -0.174700 + -0.981700 -1.761200 -2.183000 -2.649200 -3.151200 + -2.828300 -1.577700 -0.103700 0.354400 -0.423800 + -1.710200 -3.283200 -4.640100 -5.355100 + +! phi = 75 + -3.961900 -3.424900 -2.745700 -2.009200 -1.360700 + -0.933300 -0.531600 -0.073300 0.034900 -0.448200 + -1.177200 -1.730400 -2.247900 -2.898500 -2.932100 + -2.127700 -0.746200 0.487300 -0.209800 -1.140400 + -2.252200 -3.364700 -4.109000 -4.268200 + +! phi = 90 + -2.854500 -2.373200 -1.741000 -1.038600 -0.439600 + -0.136100 -0.097400 0.000000 -0.022700 -0.426400 + -0.930800 -1.582200 -2.450300 -2.869400 -2.558800 + -1.470600 -0.045300 0.288100 -0.476500 -1.242900 + -2.054300 -2.785300 -3.199500 -3.181100 + +! phi = 105 + -2.246400 -1.840100 -1.237900 -0.529800 0.098300 + 0.494000 0.584300 0.553500 0.496000 0.107000 + -0.719800 -1.847100 -2.668600 -2.882200 -2.299200 + -0.918300 0.734000 0.144700 -0.429100 -0.980600 + -1.577700 -2.135600 -2.473700 -2.487000 + +! phi = 120 + -1.788800 -1.404300 -0.823700 -0.153900 0.448200 + 0.881800 1.133600 1.245300 1.098100 0.308700 + -0.960300 -2.137900 -2.848500 -2.883200 -1.977500 + 0.976300 0.634600 0.321300 -0.015100 -0.401000 + -0.896500 -1.447900 -1.860700 -1.965500 + +! phi = 135 + -1.208900 -0.823200 -0.315500 0.246000 0.765300 + 1.193900 1.521300 1.668300 1.322000 0.279600 + -1.065700 -2.199100 -2.829400 -2.651200 0.943500 + 0.670300 0.850100 0.879300 0.737600 0.454400 + -0.112400 -0.817500 -1.319200 -1.429400 + +! phi = 150 + -0.533400 -0.209000 0.150600 0.562200 0.995600 + 1.435200 1.833100 1.984800 1.517000 0.407900 + -0.934600 -2.036600 2.959500 0.738500 0.065700 + 0.615100 1.302200 1.618100 1.641000 1.168000 + 0.365300 -0.379800 -0.804600 -0.807400 + +! phi = 165 + 0.019900 0.182800 0.348400 0.623800 1.027400 + 1.529800 2.026400 2.205800 1.713100 0.594100 + -0.730100 3.704000 0.837800 -0.703500 -0.373700 + 0.688500 1.683900 2.188200 2.046200 1.392400 + 0.620800 0.014200 -0.269700 -0.203800 + +NONBONDED nbxmod 5 atom cdiel fshift vatom vdistance vfswitch - +cutnb 14.0 ctofnb 12.0 ctonnb 10.0 eps 1.0 e14fac 1.0 wmin 1.5 + !adm jr., 2013 correction +! +!V(Lennard-Jones) = Eps,i,j[(Rmin,i,j/ri,j)**12 - 2(Rmin,i,j/ri,j)**6] +! +!epsilon: kcal/mole, Eps,i,j = sqrt(eps,i * eps,j) +!Rmin/2: A, Rmin,i,j = Rmin/2,i + Rmin/2,j +! +!atom ignored epsilon Rmin/2 ignored eps,1-4 Rmin/2,1-4 +! +!carbons +C 0.000000 -0.110000 2.000000 ! ALLOW PEP POL ARO + ! NMA pure solvent, adm jr., 3/3/93 +CA 0.000000 -0.070000 1.992400 ! ALLOW ARO + ! benzene (JES) +CC 0.000000 -0.070000 2.000000 ! ALLOW PEP POL ARO + ! adm jr. 3/3/92, acetic acid heat of solvation +CD 0.000000 -0.070000 2.000000 ! ALLOW POL + ! adm jr. 3/19/92, acetate a.i. and dH of solvation +CE1 0.000000 -0.068000 2.090000 ! + ! for propene, yin/adm jr., 12/95 +CE2 0.000000 -0.064000 2.080000 ! + ! for ethene, yin/adm jr., 12/95 +CP1 0.000000 -0.020000 2.275000 0.000000 -0.010000 1.900000 ! ALLOW ALI + ! alkane update, adm jr., 3/2/92 +CP2 0.000000 -0.055000 2.175000 0.000000 -0.010000 1.900000 ! ALLOW ALI + ! alkane update, adm jr., 3/2/92 +CP3 0.000000 -0.055000 2.175000 0.000000 -0.010000 1.900000 ! ALLOW ALI + ! alkane update, adm jr., 3/2/92 +CPH1 0.000000 -0.050000 1.800000 ! ALLOW ARO + ! adm jr., 10/23/91, imidazole solvation and sublimation +CPH2 0.000000 -0.050000 1.800000 ! ALLOW ARO + ! adm jr., 10/23/91, imidazole solvation and sublimation +CS 0.000000 -0.110000 2.200000 ! ALLOW SUL + ! methylthiolate to water and F.E. of solvation, adm jr. 6/1/92 +CPT 0.000000 -0.099000 1.860000 ! atm, indole vaporization 5/05 +CY 0.000000 -0.073000 1.990000 ! atm, indole vaporization 5/05 +CAI 0.000000 -0.073000 1.990000 ! atm, indole vaporization 5/05 + ! TRP, JWK 08/29/89 +!new alkanes atoms types for conversion to new LJ parameters for c27 +CT 0.0 -0.0200 2.275 0.0 -0.01 1.9 ! +CT1 0.0 -0.0320 2.000 0.0 -0.01 1.9 ! alkane, 4/07, viv and adm jr. +CT2 0.0 -0.0560 2.010 0.0 -0.01 1.9 ! alkane, 4/98, yin, adm jr. +CT2A 0.0 -0.0560 2.010 0.0 -0.01 1.9 ! from CT2 (GLU, HSP), 05282010, zhu +CT3 0.0 -0.0780 2.040 0.0 -0.01 1.9 ! alkane, 4/98, yin, adm jr. +! hydrogens +H 0.000000 -0.046000 0.224500 ! ALLOW PEP POL SUL ARO ALC + ! same as TIP3P hydrogen, adm jr., 7/20/89 +HA 0.000000 -0.022000 1.320000 ! ALLOW PEP ALI POL SUL ARO PRO ALC + ! methane/ethane a.i. and ethane pure solvent, adm jr, 2/3/92 +HB1 0.000000 -0.022000 1.320000 ! + ! methane/ethane a.i. and ethane pure solvent, adm jr, 2/3/92 +HB2 0.000000 -0.028000 1.340000 ! + ! Yin and MacKerell, adm jr., 5/30/02 +HE1 0.000000 -0.031000 1.250000 ! + ! for propene, yin/adm jr., 12/95 +HE2 0.000000 -0.026000 1.260000 ! + ! for ethene, yin/adm jr., 12/95 +!HB 0.000000 -0.022000 1.320000 ! ALLOW PEP ALI POL SUL ARO PRO ALC + ! methane/ethane a.i. and ethane pure solvent, adm jr, 2/3/92 +HC 0.000000 -0.046000 0.224500 ! ALLOW POL + ! new, small polar Hydrogen, see also adm jr. JG 8/27/89 +HP 0.000000 -0.030000 1.358200 0.000000 -0.030000 1.358200 ! ALLOW ARO + ! JES 8/25/89 values from Jorgensen fit to hydration energy +HR1 0.000000 -0.046000 0.900000 ! ALLOW ARO + ! adm jr., 6/27/90, his +HR2 0.000000 -0.046000 0.700000 ! ALLOW ARO + ! adm jr., 6/27/90, his +HR3 0.000000 -0.007800 1.468000 ! ALLOW ARO + ! adm jr., 3/24/92, maintain old aliphatic H VDW params +HS 0.000000 -0.100000 0.450000 ! ALLOW SUL + ! methanethiol pure solvent, adm jr., 6/22/92 +!new alkanes atoms types for conversion to new LJ parameters for c27 (see toppar_all22_prot_aliphatic_c27.str) +HA1 0.0 -0.045 1.3400 ! alkane, viv and adm jr., 4/07 +HA2 0.0 -0.034 1.3400 ! alkane, viv and adm jr., 4/07 +HA3 0.0 -0.024 1.3400 ! alkane, yin and mackerell, 4/98 +!nitrogens +N 0.000000 -0.200000 1.850000 0.000000 -0.000100 1.850000 ! ALLOW PRO + ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 +NC2 0.000000 -0.200000 1.850000 ! ALLOW POL + ! JG 8/27/89; note: NH1 in ARG was changed to NC2. +NH1 0.000000 -0.200000 1.850000 0.000000 -0.200000 1.550000 ! ALLOW PEP POL ARO + ! This 1,4 vdW allows the C5 dipeptide minimum to exist.(LK) +NH2 0.000000 -0.200000 1.850000 ! ALLOW POL + ! adm jr. +NH3 0.000000 -0.200000 1.850000 ! ALLOW POL + ! adm jr. +NP 0.000000 -0.200000 1.850000 ! ALLOW PRO + ! N-terminal proline; from 6-31g* +ProNH2 RLD 9/28/90 +NR1 0.000000 -0.200000 1.850000 ! ALLOW ARO + ! His, adm jr., 9/4/89 +NR2 0.000000 -0.200000 1.850000 ! ALLOW ARO + ! His, adm jr., 9/4/89 +NR3 0.000000 -0.200000 1.850000 ! ALLOW ARO + ! His, adm jr., 9/4/89 +NY 0.000000 -0.200000 1.850000 ! atm, indole vaporization 5/05 +! oxygens +O 0.000000 -0.120000 1.700000 0.000000 -0.120000 1.400000 ! ALLOW PEP POL + ! This 1,4 vdW allows the C5 dipeptide minimum to exist.(LK) +OB 0.000000 -0.120000 1.700000 0.000000 -0.120000 1.400000 ! ALLOW PEP POL ARO + ! adm jr., 10/17/90, acetic acid carbonyl O +OC 0.000000 -0.120000 1.700000 ! ALLOW POL ION + ! JG 8/27/89 +OH1 0.000000 -0.152100 1.770000 ! ALLOW ALC ARO + ! adm jr. 8/14/90, MeOH nonbond and solvent (same as TIP3P) +OS 0.000000 -0.152100 1.770000 ! ALLOW ALC ARO + ! adm jr. 9/17/90, avoid O* wildcard +! sulfurs +S 0.000000 -0.450000 2.000000 ! ALLOW SUL ION + ! adm jr., 3/3/92, methanethiol/ethylmethylsulfide pure solvent +SM 0.000000 -0.380000 1.975000 ! ALLOW SUL ION + ! adm jr., 3/3/92, dimethyldisulphide pure solvent +SS 0.000000 -0.470000 2.200000 ! ALLOW SUL + ! methylthiolate to water and F.E. of solvation, adm jr. 6/1/92 +NBFIX +! Emin Rmin +! (kcal/mol) (A) +NC2 OC -0.154919 3.637 ! From osmotic pressure calibration + +HBOND CUTHB 0.5 ! If you want to do hbond analysis (only), then use + ! READ PARAM APPEND CARD + ! to append hbond parameters from the file: par_hbond.inp + +END diff --git a/test/input/Systems/K_CHANNEL_TIP3/Base/step5_input.pdb b/test/input/Systems/K_CHANNEL_TIP3/Base/step5_input.pdb new file mode 100644 index 000000000..f04d745e7 --- /dev/null +++ b/test/input/Systems/K_CHANNEL_TIP3/Base/step5_input.pdb @@ -0,0 +1,78463 @@ +ATOM 1 N SER 22 -5.163 -19.052 -19.489 1.00 1.00 PROC N +ATOM 2 HT1 SER 22 -5.073 -18.851 -20.501 1.00 1.00 PROC H +ATOM 3 HT2 SER 22 -5.951 -19.699 -19.264 1.00 1.00 PROC H +ATOM 4 HT3 SER 22 -4.375 -19.680 -19.204 1.00 1.00 PROC H +ATOM 5 CA SER 22 -5.251 -17.923 -18.567 1.00 1.00 PROC C +ATOM 6 HA SER 22 -6.120 -17.343 -18.822 1.00 1.00 PROC H +ATOM 7 CB SER 22 -5.393 -18.419 -17.105 1.00 1.00 PROC C +ATOM 8 HB1 SER 22 -4.528 -19.060 -16.839 1.00 1.00 PROC H +ATOM 9 HB2 SER 22 -6.307 -19.041 -16.978 1.00 1.00 PROC H +ATOM 10 OG SER 22 -5.435 -17.331 -16.188 1.00 1.00 PROC O +ATOM 11 HG1 SER 22 -6.308 -16.928 -16.197 1.00 1.00 PROC H +ATOM 12 C SER 22 -4.041 -17.082 -18.783 1.00 1.00 PROC C +ATOM 13 O SER 22 -2.936 -17.598 -18.933 1.00 1.00 PROC O +ATOM 14 N ALA 23 -4.236 -15.765 -18.920 1.00 1.00 PROC N +ATOM 15 HN ALA 23 -5.153 -15.367 -18.816 1.00 1.00 PROC H +ATOM 16 CA ALA 23 -3.168 -14.813 -19.050 1.00 1.00 PROC C +ATOM 17 HA ALA 23 -2.592 -15.086 -19.921 1.00 1.00 PROC H +ATOM 18 CB ALA 23 -3.734 -13.404 -19.217 1.00 1.00 PROC C +ATOM 19 HB1 ALA 23 -4.314 -13.107 -18.315 1.00 1.00 PROC H +ATOM 20 HB2 ALA 23 -4.395 -13.342 -20.104 1.00 1.00 PROC H +ATOM 21 HB3 ALA 23 -2.920 -12.662 -19.348 1.00 1.00 PROC H +ATOM 22 C ALA 23 -2.213 -14.826 -17.882 1.00 1.00 PROC C +ATOM 23 O ALA 23 -2.549 -15.244 -16.777 1.00 1.00 PROC O +ATOM 24 N LEU 24 -0.973 -14.396 -18.112 1.00 1.00 PROC N +ATOM 25 HN LEU 24 -0.681 -14.066 -19.007 1.00 1.00 PROC H +ATOM 26 CA LEU 24 0.030 -14.452 -17.093 1.00 1.00 PROC C +ATOM 27 HA LEU 24 0.231 -15.483 -16.852 1.00 1.00 PROC H +ATOM 28 CB LEU 24 1.299 -13.806 -17.623 1.00 1.00 PROC C +ATOM 29 HB1 LEU 24 1.055 -12.827 -18.098 1.00 1.00 PROC H +ATOM 30 HB2 LEU 24 1.732 -14.428 -18.443 1.00 1.00 PROC H +ATOM 31 CG LEU 24 2.305 -13.610 -16.479 1.00 1.00 PROC C +ATOM 32 HG LEU 24 1.969 -12.952 -15.648 1.00 1.00 PROC H +ATOM 33 CD1 LEU 24 2.840 -14.968 -15.996 1.00 1.00 PROC C +ATOM 34 HD11 LEU 24 3.754 -15.311 -16.489 1.00 1.00 PROC H +ATOM 35 HD12 LEU 24 2.140 -15.778 -16.263 1.00 1.00 PROC H +ATOM 36 HD13 LEU 24 3.013 -14.926 -14.905 1.00 1.00 PROC H +ATOM 37 CD2 LEU 24 3.345 -12.805 -17.056 1.00 1.00 PROC C +ATOM 38 HD21 LEU 24 2.952 -12.007 -17.732 1.00 1.00 PROC H +ATOM 39 HD22 LEU 24 3.740 -13.615 -17.697 1.00 1.00 PROC H +ATOM 40 HD23 LEU 24 4.138 -12.390 -16.396 1.00 1.00 PROC H +ATOM 41 C LEU 24 -0.295 -13.748 -15.793 1.00 1.00 PROC C +ATOM 42 O LEU 24 -0.086 -14.315 -14.725 1.00 1.00 PROC O +ATOM 43 N HSE 25 -0.783 -12.500 -15.859 1.00 1.00 PROC N +ATOM 44 HN HSE 25 -0.894 -12.061 -16.746 1.00 1.00 PROC H +ATOM 45 CA HSE 25 -1.085 -11.720 -14.674 1.00 1.00 PROC C +ATOM 46 HA HSE 25 -0.179 -11.649 -14.084 1.00 1.00 PROC H +ATOM 47 CB HSE 25 -1.555 -10.302 -15.048 1.00 1.00 PROC C +ATOM 48 HB1 HSE 25 -0.670 -9.783 -15.455 1.00 1.00 PROC H +ATOM 49 HB2 HSE 25 -1.876 -9.749 -14.144 1.00 1.00 PROC H +ATOM 50 ND1 HSE 25 -3.951 -10.219 -15.747 1.00 1.00 PROC N +ATOM 51 CG HSE 25 -2.626 -10.266 -16.107 1.00 1.00 PROC C +ATOM 52 CE1 HSE 25 -4.632 -10.135 -16.874 1.00 1.00 PROC C +ATOM 53 HE1 HSE 25 -5.720 -10.070 -16.957 1.00 1.00 PROC H +ATOM 54 NE2 HSE 25 -3.811 -10.122 -17.943 1.00 1.00 PROC N +ATOM 55 HE2 HSE 25 -4.073 -10.116 -18.909 1.00 1.00 PROC H +ATOM 56 CD2 HSE 25 -2.529 -10.187 -17.456 1.00 1.00 PROC C +ATOM 57 HD2 HSE 25 -1.693 -10.165 -18.112 1.00 1.00 PROC H +ATOM 58 C HSE 25 -2.087 -12.367 -13.754 1.00 1.00 PROC C +ATOM 59 O HSE 25 -1.993 -12.248 -12.536 1.00 1.00 PROC O +ATOM 60 N TRP 26 -3.059 -13.106 -14.305 1.00 1.00 PROC N +ATOM 61 HN TRP 26 -3.114 -13.231 -15.294 1.00 1.00 PROC H +ATOM 62 CA TRP 26 -3.979 -13.874 -13.500 1.00 1.00 PROC C +ATOM 63 HA TRP 26 -4.284 -13.253 -12.683 1.00 1.00 PROC H +ATOM 64 CB TRP 26 -5.199 -14.310 -14.336 1.00 1.00 PROC C +ATOM 65 HB1 TRP 26 -5.870 -14.940 -13.711 1.00 1.00 PROC H +ATOM 66 HB2 TRP 26 -4.830 -14.925 -15.188 1.00 1.00 PROC H +ATOM 67 CG TRP 26 -6.004 -13.166 -14.868 1.00 1.00 PROC C +ATOM 68 CD1 TRP 26 -6.519 -13.064 -16.136 1.00 1.00 PROC C +ATOM 69 HD1 TRP 26 -6.334 -13.793 -16.910 1.00 1.00 PROC H +ATOM 70 NE1 TRP 26 -7.257 -11.905 -16.247 1.00 1.00 PROC N +ATOM 71 HE1 TRP 26 -7.662 -11.514 -17.046 1.00 1.00 PROC H +ATOM 72 CE2 TRP 26 -7.180 -11.212 -15.071 1.00 1.00 PROC C +ATOM 73 CD2 TRP 26 -6.402 -11.974 -14.165 1.00 1.00 PROC C +ATOM 74 CE3 TRP 26 -6.201 -11.493 -12.864 1.00 1.00 PROC C +ATOM 75 HE3 TRP 26 -5.641 -12.027 -12.118 1.00 1.00 PROC H +ATOM 76 CZ3 TRP 26 -6.745 -10.261 -12.510 1.00 1.00 PROC C +ATOM 77 HZ3 TRP 26 -6.575 -9.880 -11.512 1.00 1.00 PROC H +ATOM 78 CZ2 TRP 26 -7.735 -10.000 -14.707 1.00 1.00 PROC C +ATOM 79 HZ2 TRP 26 -8.334 -9.428 -15.394 1.00 1.00 PROC H +ATOM 80 CH2 TRP 26 -7.501 -9.526 -13.413 1.00 1.00 PROC C +ATOM 81 HH2 TRP 26 -7.919 -8.577 -13.111 1.00 1.00 PROC H +ATOM 82 C TRP 26 -3.358 -15.069 -12.827 1.00 1.00 PROC C +ATOM 83 O TRP 26 -3.572 -15.335 -11.643 1.00 1.00 PROC O +ATOM 84 N ARG 27 -2.527 -15.803 -13.580 1.00 1.00 PROC N +ATOM 85 HN ARG 27 -2.341 -15.538 -14.527 1.00 1.00 PROC H +ATOM 86 CA ARG 27 -1.812 -16.939 -13.054 1.00 1.00 PROC C +ATOM 87 HA ARG 27 -2.538 -17.608 -12.613 1.00 1.00 PROC H +ATOM 88 CB ARG 27 -1.030 -17.674 -14.155 1.00 1.00 PROC C +ATOM 89 HB1 ARG 27 -0.467 -18.505 -13.678 1.00 1.00 PROC H +ATOM 90 HB2 ARG 27 -0.300 -16.975 -14.626 1.00 1.00 PROC H +ATOM 91 CG ARG 27 -1.919 -18.244 -15.264 1.00 1.00 PROC C +ATOM 92 HG1 ARG 27 -2.419 -17.413 -15.807 1.00 1.00 PROC H +ATOM 93 HG2 ARG 27 -2.744 -18.855 -14.833 1.00 1.00 PROC H +ATOM 94 CD ARG 27 -1.107 -19.034 -16.282 1.00 1.00 PROC C +ATOM 95 HD1 ARG 27 -0.301 -18.411 -16.725 1.00 1.00 PROC H +ATOM 96 HD2 ARG 27 -1.749 -19.318 -17.121 1.00 1.00 PROC H +ATOM 97 NE ARG 27 -0.521 -20.222 -15.568 1.00 1.00 PROC N +ATOM 98 HE ARG 27 -0.620 -20.224 -14.581 1.00 1.00 PROC H +ATOM 99 CZ ARG 27 0.117 -21.209 -16.174 1.00 1.00 PROC C +ATOM 100 NH1 ARG 27 0.150 -21.272 -17.481 1.00 1.00 PROC N +ATOM 101 HH11 ARG 27 0.833 -21.844 -17.913 1.00 1.00 PROC H +ATOM 102 HH12 ARG 27 -0.383 -20.605 -17.994 1.00 1.00 PROC H +ATOM 103 NH2 ARG 27 0.786 -22.124 -15.510 1.00 1.00 PROC N +ATOM 104 HH21 ARG 27 0.620 -22.194 -14.537 1.00 1.00 PROC H +ATOM 105 HH22 ARG 27 1.079 -22.936 -15.999 1.00 1.00 PROC H +ATOM 106 C ARG 27 -0.832 -16.561 -11.971 1.00 1.00 PROC C +ATOM 107 O ARG 27 -0.757 -17.199 -10.923 1.00 1.00 PROC O +ATOM 108 N ALA 28 -0.078 -15.471 -12.199 1.00 1.00 PROC N +ATOM 109 HN ALA 28 -0.156 -14.982 -13.075 1.00 1.00 PROC H +ATOM 110 CA ALA 28 0.851 -14.926 -11.243 1.00 1.00 PROC C +ATOM 111 HA ALA 28 1.538 -15.715 -10.970 1.00 1.00 PROC H +ATOM 112 CB ALA 28 1.628 -13.753 -11.869 1.00 1.00 PROC C +ATOM 113 HB1 ALA 28 0.940 -12.931 -12.161 1.00 1.00 PROC H +ATOM 114 HB2 ALA 28 2.170 -14.095 -12.775 1.00 1.00 PROC H +ATOM 115 HB3 ALA 28 2.374 -13.359 -11.147 1.00 1.00 PROC H +ATOM 116 C ALA 28 0.159 -14.480 -9.967 1.00 1.00 PROC C +ATOM 117 O ALA 28 0.664 -14.677 -8.863 1.00 1.00 PROC O +ATOM 118 N ALA 29 -1.040 -13.872 -10.097 1.00 1.00 PROC N +ATOM 119 HN ALA 29 -1.430 -13.708 -11.002 1.00 1.00 PROC H +ATOM 120 CA ALA 29 -1.846 -13.462 -8.971 1.00 1.00 PROC C +ATOM 121 HA ALA 29 -1.253 -12.832 -8.334 1.00 1.00 PROC H +ATOM 122 CB ALA 29 -3.087 -12.695 -9.455 1.00 1.00 PROC C +ATOM 123 HB1 ALA 29 -3.734 -13.342 -10.084 1.00 1.00 PROC H +ATOM 124 HB2 ALA 29 -2.781 -11.816 -10.061 1.00 1.00 PROC H +ATOM 125 HB3 ALA 29 -3.682 -12.336 -8.587 1.00 1.00 PROC H +ATOM 126 C ALA 29 -2.284 -14.628 -8.126 1.00 1.00 PROC C +ATOM 127 O ALA 29 -2.168 -14.625 -6.897 1.00 1.00 PROC O +ATOM 128 N GLY 30 -2.750 -15.701 -8.795 1.00 1.00 PROC N +ATOM 129 HN GLY 30 -2.824 -15.672 -9.795 1.00 1.00 PROC H +ATOM 130 CA GLY 30 -3.149 -16.920 -8.124 1.00 1.00 PROC C +ATOM 131 HA1 GLY 30 -3.497 -17.621 -8.864 1.00 1.00 PROC H +ATOM 132 HA2 GLY 30 -3.892 -16.666 -7.379 1.00 1.00 PROC H +ATOM 133 C GLY 30 -1.993 -17.539 -7.418 1.00 1.00 PROC C +ATOM 134 O GLY 30 -2.080 -17.812 -6.233 1.00 1.00 PROC O +ATOM 135 N ALA 31 -0.838 -17.681 -8.087 1.00 1.00 PROC N +ATOM 136 HN ALA 31 -0.770 -17.377 -9.039 1.00 1.00 PROC H +ATOM 137 CA ALA 31 0.373 -18.222 -7.505 1.00 1.00 PROC C +ATOM 138 HA ALA 31 0.160 -19.225 -7.163 1.00 1.00 PROC H +ATOM 139 CB ALA 31 1.487 -18.247 -8.564 1.00 1.00 PROC C +ATOM 140 HB1 ALA 31 1.713 -17.219 -8.922 1.00 1.00 PROC H +ATOM 141 HB2 ALA 31 1.166 -18.856 -9.434 1.00 1.00 PROC H +ATOM 142 HB3 ALA 31 2.415 -18.689 -8.141 1.00 1.00 PROC H +ATOM 143 C ALA 31 0.877 -17.442 -6.306 1.00 1.00 PROC C +ATOM 144 O ALA 31 1.275 -18.017 -5.294 1.00 1.00 PROC O +ATOM 145 N ALA 32 0.830 -16.099 -6.382 1.00 1.00 PROC N +ATOM 146 HN ALA 32 0.509 -15.649 -7.220 1.00 1.00 PROC H +ATOM 147 CA ALA 32 1.210 -15.225 -5.291 1.00 1.00 PROC C +ATOM 148 HA ALA 32 2.230 -15.463 -5.019 1.00 1.00 PROC H +ATOM 149 CB ALA 32 1.117 -13.751 -5.729 1.00 1.00 PROC C +ATOM 150 HB1 ALA 32 0.076 -13.490 -6.014 1.00 1.00 PROC H +ATOM 151 HB2 ALA 32 1.772 -13.578 -6.608 1.00 1.00 PROC H +ATOM 152 HB3 ALA 32 1.444 -13.079 -4.905 1.00 1.00 PROC H +ATOM 153 C ALA 32 0.358 -15.439 -4.053 1.00 1.00 PROC C +ATOM 154 O ALA 32 0.838 -15.445 -2.926 1.00 1.00 PROC O +ATOM 155 N THR 33 -0.949 -15.663 -4.254 1.00 1.00 PROC N +ATOM 156 HN THR 33 -1.287 -15.705 -5.193 1.00 1.00 PROC H +ATOM 157 CA THR 33 -1.877 -15.965 -3.175 1.00 1.00 PROC C +ATOM 158 HA THR 33 -1.817 -15.167 -2.449 1.00 1.00 PROC H +ATOM 159 CB THR 33 -3.302 -16.102 -3.674 1.00 1.00 PROC C +ATOM 160 HB THR 33 -3.404 -16.940 -4.401 1.00 1.00 PROC H +ATOM 161 OG1 THR 33 -3.695 -14.903 -4.324 1.00 1.00 PROC O +ATOM 162 HG1 THR 33 -3.104 -14.785 -5.083 1.00 1.00 PROC H +ATOM 163 CG2 THR 33 -4.266 -16.351 -2.504 1.00 1.00 PROC C +ATOM 164 HG21 THR 33 -4.103 -15.596 -1.705 1.00 1.00 PROC H +ATOM 165 HG22 THR 33 -4.124 -17.365 -2.075 1.00 1.00 PROC H +ATOM 166 HG23 THR 33 -5.316 -16.271 -2.858 1.00 1.00 PROC H +ATOM 167 C THR 33 -1.524 -17.240 -2.462 1.00 1.00 PROC C +ATOM 168 O THR 33 -1.456 -17.308 -1.236 1.00 1.00 PROC O +ATOM 169 N VAL 34 -1.217 -18.294 -3.234 1.00 1.00 PROC N +ATOM 170 HN VAL 34 -1.286 -18.232 -4.228 1.00 1.00 PROC H +ATOM 171 CA VAL 34 -0.796 -19.569 -2.712 1.00 1.00 PROC C +ATOM 172 HA VAL 34 -1.491 -19.816 -1.945 1.00 1.00 PROC H +ATOM 173 CB VAL 34 -0.513 -20.577 -3.824 1.00 1.00 PROC C +ATOM 174 HB VAL 34 0.322 -20.280 -4.494 1.00 1.00 PROC H +ATOM 175 CG1 VAL 34 -0.225 -21.980 -3.226 1.00 1.00 PROC C +ATOM 176 HG11 VAL 34 -0.909 -22.225 -2.384 1.00 1.00 PROC H +ATOM 177 HG12 VAL 34 0.811 -22.018 -2.839 1.00 1.00 PROC H +ATOM 178 HG13 VAL 34 -0.347 -22.775 -3.992 1.00 1.00 PROC H +ATOM 179 CG2 VAL 34 -1.699 -20.547 -4.734 1.00 1.00 PROC C +ATOM 180 HG21 VAL 34 -2.026 -19.665 -5.252 1.00 1.00 PROC H +ATOM 181 HG22 VAL 34 -2.524 -20.457 -4.056 1.00 1.00 PROC H +ATOM 182 HG23 VAL 34 -1.801 -21.451 -5.371 1.00 1.00 PROC H +ATOM 183 C VAL 34 0.424 -19.518 -1.944 1.00 1.00 PROC C +ATOM 184 O VAL 34 0.538 -20.035 -0.842 1.00 1.00 PROC O +ATOM 185 N LEU 35 1.379 -18.823 -2.488 1.00 1.00 PROC N +ATOM 186 HN LEU 35 1.287 -18.378 -3.385 1.00 1.00 PROC H +ATOM 187 CA LEU 35 2.560 -18.647 -1.769 1.00 1.00 PROC C +ATOM 188 HA LEU 35 2.981 -19.609 -1.552 1.00 1.00 PROC H +ATOM 189 CB LEU 35 3.369 -17.910 -2.704 1.00 1.00 PROC C +ATOM 190 HB1 LEU 35 2.776 -17.007 -3.010 1.00 1.00 PROC H +ATOM 191 HB2 LEU 35 3.499 -18.518 -3.642 1.00 1.00 PROC H +ATOM 192 CG LEU 35 4.732 -17.550 -2.178 1.00 1.00 PROC C +ATOM 193 HG LEU 35 4.852 -17.152 -1.154 1.00 1.00 PROC H +ATOM 194 CD1 LEU 35 5.329 -19.042 -2.249 1.00 1.00 PROC C +ATOM 195 HD11 LEU 35 5.093 -19.733 -3.069 1.00 1.00 PROC H +ATOM 196 HD12 LEU 35 5.292 -19.619 -1.419 1.00 1.00 PROC H +ATOM 197 HD13 LEU 35 6.410 -19.176 -2.116 1.00 1.00 PROC H +ATOM 198 CD2 LEU 35 4.702 -16.293 -3.166 1.00 1.00 PROC C +ATOM 199 HD21 LEU 35 5.056 -15.375 -3.637 1.00 1.00 PROC H +ATOM 200 HD22 LEU 35 4.618 -16.930 -4.028 1.00 1.00 PROC H +ATOM 201 HD23 LEU 35 5.697 -15.847 -2.994 1.00 1.00 PROC H +ATOM 202 C LEU 35 2.436 -17.764 -0.557 1.00 1.00 PROC C +ATOM 203 O LEU 35 3.078 -17.919 0.459 1.00 1.00 PROC O +ATOM 204 N LEU 36 1.593 -16.752 -0.580 1.00 1.00 PROC N +ATOM 205 HN LEU 36 1.102 -16.484 -1.415 1.00 1.00 PROC H +ATOM 206 CA LEU 36 1.402 -16.005 0.631 1.00 1.00 PROC C +ATOM 207 HA LEU 36 2.369 -15.633 0.953 1.00 1.00 PROC H +ATOM 208 CB LEU 36 0.459 -14.844 0.357 1.00 1.00 PROC C +ATOM 209 HB1 LEU 36 -0.496 -15.247 -0.044 1.00 1.00 PROC H +ATOM 210 HB2 LEU 36 0.926 -14.219 -0.438 1.00 1.00 PROC H +ATOM 211 CG LEU 36 0.177 -13.969 1.584 1.00 1.00 PROC C +ATOM 212 HG LEU 36 -0.316 -14.582 2.377 1.00 1.00 PROC H +ATOM 213 CD1 LEU 36 1.475 -13.385 2.164 1.00 1.00 PROC C +ATOM 214 HD11 LEU 36 2.064 -12.910 1.350 1.00 1.00 PROC H +ATOM 215 HD12 LEU 36 2.093 -14.182 2.630 1.00 1.00 PROC H +ATOM 216 HD13 LEU 36 1.243 -12.625 2.936 1.00 1.00 PROC H +ATOM 217 CD2 LEU 36 -0.791 -12.859 1.176 1.00 1.00 PROC C +ATOM 218 HD21 LEU 36 -1.732 -13.305 0.786 1.00 1.00 PROC H +ATOM 219 HD22 LEU 36 -0.336 -12.233 0.379 1.00 1.00 PROC H +ATOM 220 HD23 LEU 36 -1.029 -12.221 2.051 1.00 1.00 PROC H +ATOM 221 C LEU 36 0.858 -16.861 1.760 1.00 1.00 PROC C +ATOM 222 O LEU 36 1.358 -16.826 2.880 1.00 1.00 PROC O +ATOM 223 N VAL 37 -0.115 -17.742 1.453 1.00 1.00 PROC N +ATOM 224 HN VAL 37 -0.458 -17.805 0.516 1.00 1.00 PROC H +ATOM 225 CA VAL 37 -0.674 -18.654 2.432 1.00 1.00 PROC C +ATOM 226 HA VAL 37 -1.050 -18.066 3.254 1.00 1.00 PROC H +ATOM 227 CB VAL 37 -1.777 -19.542 1.873 1.00 1.00 PROC C +ATOM 228 HB VAL 37 -1.413 -20.102 0.978 1.00 1.00 PROC H +ATOM 229 CG1 VAL 37 -2.244 -20.551 2.944 1.00 1.00 PROC C +ATOM 230 HG11 VAL 37 -2.455 -20.018 3.897 1.00 1.00 PROC H +ATOM 231 HG12 VAL 37 -1.476 -21.329 3.140 1.00 1.00 PROC H +ATOM 232 HG13 VAL 37 -3.172 -21.060 2.612 1.00 1.00 PROC H +ATOM 233 CG2 VAL 37 -2.955 -18.653 1.454 1.00 1.00 PROC C +ATOM 234 HG21 VAL 37 -2.656 -17.929 0.673 1.00 1.00 PROC H +ATOM 235 HG22 VAL 37 -3.335 -18.084 2.327 1.00 1.00 PROC H +ATOM 236 HG23 VAL 37 -3.774 -19.287 1.053 1.00 1.00 PROC H +ATOM 237 C VAL 37 0.379 -19.537 3.012 1.00 1.00 PROC C +ATOM 238 O VAL 37 0.439 -19.784 4.216 1.00 1.00 PROC O +ATOM 239 N ILE 38 1.292 -20.023 2.174 1.00 1.00 PROC N +ATOM 240 HN ILE 38 1.321 -19.780 1.202 1.00 1.00 PROC H +ATOM 241 CA ILE 38 2.328 -20.822 2.747 1.00 1.00 PROC C +ATOM 242 HA ILE 38 1.860 -21.562 3.376 1.00 1.00 PROC H +ATOM 243 CB ILE 38 2.968 -21.800 1.853 1.00 1.00 PROC C +ATOM 244 HB ILE 38 3.478 -21.567 0.994 1.00 1.00 PROC H +ATOM 245 CG2 ILE 38 4.020 -22.511 2.753 1.00 1.00 PROC C +ATOM 246 HG21 ILE 38 3.909 -23.580 2.916 1.00 1.00 PROC H +ATOM 247 HG22 ILE 38 4.678 -21.844 3.343 1.00 1.00 PROC H +ATOM 248 HG23 ILE 38 4.993 -22.633 2.362 1.00 1.00 PROC H +ATOM 249 CG1 ILE 38 2.065 -22.311 0.706 1.00 1.00 PROC C +ATOM 250 HG11 ILE 38 1.176 -21.718 0.487 1.00 1.00 PROC H +ATOM 251 HG12 ILE 38 1.817 -23.204 1.288 1.00 1.00 PROC H +ATOM 252 CD ILE 38 2.696 -22.533 -0.718 1.00 1.00 PROC C +ATOM 253 HD1 ILE 38 3.341 -23.387 -0.485 1.00 1.00 PROC H +ATOM 254 HD2 ILE 38 3.277 -21.719 -1.185 1.00 1.00 PROC H +ATOM 255 HD3 ILE 38 2.109 -23.019 -1.521 1.00 1.00 PROC H +ATOM 256 C ILE 38 3.272 -20.020 3.652 1.00 1.00 PROC C +ATOM 257 O ILE 38 3.676 -20.469 4.727 1.00 1.00 PROC O +ATOM 258 N VAL 39 3.627 -18.780 3.269 1.00 1.00 PROC N +ATOM 259 HN VAL 39 3.334 -18.421 2.378 1.00 1.00 PROC H +ATOM 260 CA VAL 39 4.477 -17.929 4.067 1.00 1.00 PROC C +ATOM 261 HA VAL 39 5.412 -18.457 4.236 1.00 1.00 PROC H +ATOM 262 CB VAL 39 4.692 -16.548 3.470 1.00 1.00 PROC C +ATOM 263 HB VAL 39 3.752 -16.061 3.139 1.00 1.00 PROC H +ATOM 264 CG1 VAL 39 5.562 -15.653 4.369 1.00 1.00 PROC C +ATOM 265 HG11 VAL 39 6.426 -16.228 4.776 1.00 1.00 PROC H +ATOM 266 HG12 VAL 39 4.953 -15.254 5.198 1.00 1.00 PROC H +ATOM 267 HG13 VAL 39 5.982 -14.811 3.776 1.00 1.00 PROC H +ATOM 268 CG2 VAL 39 5.529 -16.740 2.285 1.00 1.00 PROC C +ATOM 269 HG21 VAL 39 5.065 -17.386 1.535 1.00 1.00 PROC H +ATOM 270 HG22 VAL 39 6.428 -17.229 2.725 1.00 1.00 PROC H +ATOM 271 HG23 VAL 39 5.828 -15.803 1.775 1.00 1.00 PROC H +ATOM 272 C VAL 39 3.865 -17.676 5.389 1.00 1.00 PROC C +ATOM 273 O VAL 39 4.556 -17.677 6.399 1.00 1.00 PROC O +ATOM 274 N LEU 40 2.539 -17.464 5.409 1.00 1.00 PROC N +ATOM 275 HN LEU 40 2.014 -17.486 4.551 1.00 1.00 PROC H +ATOM 276 CA LEU 40 1.827 -17.242 6.640 1.00 1.00 PROC C +ATOM 277 HA LEU 40 2.297 -16.409 7.142 1.00 1.00 PROC H +ATOM 278 CB LEU 40 0.340 -16.934 6.370 1.00 1.00 PROC C +ATOM 279 HB1 LEU 40 -0.190 -16.833 7.345 1.00 1.00 PROC H +ATOM 280 HB2 LEU 40 -0.111 -17.786 5.813 1.00 1.00 PROC H +ATOM 281 CG LEU 40 0.048 -15.643 5.584 1.00 1.00 PROC C +ATOM 282 HG LEU 40 0.609 -15.638 4.632 1.00 1.00 PROC H +ATOM 283 CD1 LEU 40 -1.448 -15.585 5.255 1.00 1.00 PROC C +ATOM 284 HD11 LEU 40 -2.030 -15.583 6.199 1.00 1.00 PROC H +ATOM 285 HD12 LEU 40 -1.755 -16.475 4.665 1.00 1.00 PROC H +ATOM 286 HD13 LEU 40 -1.692 -14.669 4.679 1.00 1.00 PROC H +ATOM 287 CD2 LEU 40 0.491 -14.394 6.348 1.00 1.00 PROC C +ATOM 288 HD21 LEU 40 1.584 -14.421 6.537 1.00 1.00 PROC H +ATOM 289 HD22 LEU 40 -0.040 -14.340 7.320 1.00 1.00 PROC H +ATOM 290 HD23 LEU 40 0.261 -13.485 5.756 1.00 1.00 PROC H +ATOM 291 C LEU 40 1.903 -18.426 7.587 1.00 1.00 PROC C +ATOM 292 O LEU 40 2.199 -18.280 8.772 1.00 1.00 PROC O +ATOM 293 N LEU 41 1.678 -19.647 7.071 1.00 1.00 PROC N +ATOM 294 HN LEU 41 1.457 -19.742 6.100 1.00 1.00 PROC H +ATOM 295 CA LEU 41 1.778 -20.863 7.850 1.00 1.00 PROC C +ATOM 296 HA LEU 41 1.162 -20.741 8.730 1.00 1.00 PROC H +ATOM 297 CB LEU 41 1.312 -22.092 7.035 1.00 1.00 PROC C +ATOM 298 HB1 LEU 41 1.425 -23.008 7.661 1.00 1.00 PROC H +ATOM 299 HB2 LEU 41 1.956 -22.203 6.133 1.00 1.00 PROC H +ATOM 300 CG LEU 41 -0.155 -22.055 6.568 1.00 1.00 PROC C +ATOM 301 HG LEU 41 -0.312 -21.182 5.900 1.00 1.00 PROC H +ATOM 302 CD1 LEU 41 -0.467 -23.325 5.767 1.00 1.00 PROC C +ATOM 303 HD11 LEU 41 -0.323 -24.218 6.413 1.00 1.00 PROC H +ATOM 304 HD12 LEU 41 0.215 -23.411 4.893 1.00 1.00 PROC H +ATOM 305 HD13 LEU 41 -1.515 -23.309 5.404 1.00 1.00 PROC H +ATOM 306 CD2 LEU 41 -1.118 -21.904 7.748 1.00 1.00 PROC C +ATOM 307 HD21 LEU 41 -0.915 -20.955 8.289 1.00 1.00 PROC H +ATOM 308 HD22 LEU 41 -0.984 -22.752 8.451 1.00 1.00 PROC H +ATOM 309 HD23 LEU 41 -2.168 -21.882 7.390 1.00 1.00 PROC H +ATOM 310 C LEU 41 3.180 -21.151 8.346 1.00 1.00 PROC C +ATOM 311 O LEU 41 3.405 -21.427 9.528 1.00 1.00 PROC O +ATOM 312 N ALA 42 4.182 -21.053 7.448 1.00 1.00 PROC N +ATOM 313 HN ALA 42 3.983 -20.823 6.486 1.00 1.00 PROC H +ATOM 314 CA ALA 42 5.567 -21.241 7.804 1.00 1.00 PROC C +ATOM 315 HA ALA 42 5.651 -22.197 8.306 1.00 1.00 PROC H +ATOM 316 CB ALA 42 6.451 -21.241 6.548 1.00 1.00 PROC C +ATOM 317 HB1 ALA 42 6.372 -20.271 6.011 1.00 1.00 PROC H +ATOM 318 HB2 ALA 42 6.124 -22.049 5.859 1.00 1.00 PROC H +ATOM 319 HB3 ALA 42 7.513 -21.423 6.824 1.00 1.00 PROC H +ATOM 320 C ALA 42 6.053 -20.188 8.776 1.00 1.00 PROC C +ATOM 321 O ALA 42 6.737 -20.475 9.752 1.00 1.00 PROC O +ATOM 322 N GLY 43 5.653 -18.924 8.550 1.00 1.00 PROC N +ATOM 323 HN GLY 43 5.106 -18.707 7.732 1.00 1.00 PROC H +ATOM 324 CA GLY 43 5.996 -17.808 9.411 1.00 1.00 PROC C +ATOM 325 HA1 GLY 43 5.568 -16.915 8.981 1.00 1.00 PROC H +ATOM 326 HA2 GLY 43 7.072 -17.772 9.498 1.00 1.00 PROC H +ATOM 327 C GLY 43 5.429 -17.957 10.788 1.00 1.00 PROC C +ATOM 328 O GLY 43 6.083 -17.649 11.775 1.00 1.00 PROC O +ATOM 329 N SER 44 4.196 -18.474 10.892 1.00 1.00 PROC N +ATOM 330 HN SER 44 3.687 -18.722 10.067 1.00 1.00 PROC H +ATOM 331 CA SER 44 3.565 -18.759 12.169 1.00 1.00 PROC C +ATOM 332 HA SER 44 3.565 -17.850 12.756 1.00 1.00 PROC H +ATOM 333 CB SER 44 2.125 -19.258 11.988 1.00 1.00 PROC C +ATOM 334 HB1 SER 44 1.634 -19.450 12.970 1.00 1.00 PROC H +ATOM 335 HB2 SER 44 2.085 -20.185 11.376 1.00 1.00 PROC H +ATOM 336 OG SER 44 1.385 -18.256 11.321 1.00 1.00 PROC O +ATOM 337 HG1 SER 44 1.704 -18.197 10.404 1.00 1.00 PROC H +ATOM 338 C SER 44 4.296 -19.806 12.957 1.00 1.00 PROC C +ATOM 339 O SER 44 4.596 -19.630 14.139 1.00 1.00 PROC O +ATOM 340 N TYR 45 4.677 -20.912 12.280 1.00 1.00 PROC N +ATOM 341 HN TYR 45 4.428 -21.026 11.313 1.00 1.00 PROC H +ATOM 342 CA TYR 45 5.490 -21.949 12.887 1.00 1.00 PROC C +ATOM 343 HA TYR 45 4.942 -22.337 13.735 1.00 1.00 PROC H +ATOM 344 CB TYR 45 5.773 -23.065 11.828 1.00 1.00 PROC C +ATOM 345 HB1 TYR 45 6.099 -22.624 10.873 1.00 1.00 PROC H +ATOM 346 HB2 TYR 45 4.798 -23.583 11.630 1.00 1.00 PROC H +ATOM 347 CG TYR 45 6.871 -24.066 12.231 1.00 1.00 PROC C +ATOM 348 CD1 TYR 45 6.508 -24.919 13.193 1.00 1.00 PROC C +ATOM 349 HD1 TYR 45 5.524 -24.633 13.527 1.00 1.00 PROC H +ATOM 350 CE1 TYR 45 7.288 -26.045 13.577 1.00 1.00 PROC C +ATOM 351 HE1 TYR 45 6.952 -26.891 14.134 1.00 1.00 PROC H +ATOM 352 CZ TYR 45 8.564 -26.193 13.170 1.00 1.00 PROC C +ATOM 353 OH TYR 45 9.265 -27.297 13.726 1.00 1.00 PROC O +ATOM 354 HH TYR 45 8.761 -27.618 14.486 1.00 1.00 PROC H +ATOM 355 CD2 TYR 45 8.216 -24.152 11.848 1.00 1.00 PROC C +ATOM 356 HD2 TYR 45 8.575 -23.370 11.224 1.00 1.00 PROC H +ATOM 357 CE2 TYR 45 9.066 -25.188 12.341 1.00 1.00 PROC C +ATOM 358 HE2 TYR 45 10.107 -25.238 12.108 1.00 1.00 PROC H +ATOM 359 C TYR 45 6.828 -21.458 13.395 1.00 1.00 PROC C +ATOM 360 O TYR 45 7.234 -21.692 14.534 1.00 1.00 PROC O +ATOM 361 N LEU 46 7.547 -20.756 12.516 1.00 1.00 PROC N +ATOM 362 HN LEU 46 7.204 -20.600 11.584 1.00 1.00 PROC H +ATOM 363 CA LEU 46 8.870 -20.269 12.791 1.00 1.00 PROC C +ATOM 364 HA LEU 46 9.436 -21.081 13.223 1.00 1.00 PROC H +ATOM 365 CB LEU 46 9.547 -19.790 11.493 1.00 1.00 PROC C +ATOM 366 HB1 LEU 46 10.498 -19.265 11.739 1.00 1.00 PROC H +ATOM 367 HB2 LEU 46 8.871 -19.071 10.978 1.00 1.00 PROC H +ATOM 368 CG LEU 46 9.899 -20.929 10.522 1.00 1.00 PROC C +ATOM 369 HG LEU 46 8.989 -21.539 10.322 1.00 1.00 PROC H +ATOM 370 CD1 LEU 46 10.355 -20.346 9.179 1.00 1.00 PROC C +ATOM 371 HD11 LEU 46 11.252 -19.710 9.330 1.00 1.00 PROC H +ATOM 372 HD12 LEU 46 9.547 -19.722 8.739 1.00 1.00 PROC H +ATOM 373 HD13 LEU 46 10.609 -21.158 8.466 1.00 1.00 PROC H +ATOM 374 CD2 LEU 46 10.984 -21.833 11.128 1.00 1.00 PROC C +ATOM 375 HD21 LEU 46 10.641 -22.293 12.078 1.00 1.00 PROC H +ATOM 376 HD22 LEU 46 11.895 -21.231 11.335 1.00 1.00 PROC H +ATOM 377 HD23 LEU 46 11.250 -22.648 10.424 1.00 1.00 PROC H +ATOM 378 C LEU 46 8.907 -19.176 13.823 1.00 1.00 PROC C +ATOM 379 O LEU 46 9.852 -19.084 14.598 1.00 1.00 PROC O +ATOM 380 N ALA 47 7.874 -18.320 13.885 1.00 1.00 PROC N +ATOM 381 HN ALA 47 7.112 -18.383 13.238 1.00 1.00 PROC H +ATOM 382 CA ALA 47 7.789 -17.273 14.873 1.00 1.00 PROC C +ATOM 383 HA ALA 47 8.688 -16.676 14.801 1.00 1.00 PROC H +ATOM 384 CB ALA 47 6.555 -16.396 14.618 1.00 1.00 PROC C +ATOM 385 HB1 ALA 47 5.620 -16.991 14.694 1.00 1.00 PROC H +ATOM 386 HB2 ALA 47 6.604 -15.958 13.599 1.00 1.00 PROC H +ATOM 387 HB3 ALA 47 6.516 -15.566 15.352 1.00 1.00 PROC H +ATOM 388 C ALA 47 7.722 -17.825 16.279 1.00 1.00 PROC C +ATOM 389 O ALA 47 8.437 -17.384 17.172 1.00 1.00 PROC O +ATOM 390 N VAL 48 6.903 -18.877 16.486 1.00 1.00 PROC N +ATOM 391 HN VAL 48 6.344 -19.246 15.746 1.00 1.00 PROC H +ATOM 392 CA VAL 48 6.825 -19.545 17.772 1.00 1.00 PROC C +ATOM 393 HA VAL 48 6.615 -18.791 18.520 1.00 1.00 PROC H +ATOM 394 CB VAL 48 5.722 -20.595 17.804 1.00 1.00 PROC C +ATOM 395 HB VAL 48 5.881 -21.333 16.984 1.00 1.00 PROC H +ATOM 396 CG1 VAL 48 5.733 -21.348 19.145 1.00 1.00 PROC C +ATOM 397 HG11 VAL 48 5.733 -20.628 19.988 1.00 1.00 PROC H +ATOM 398 HG12 VAL 48 6.625 -22.003 19.235 1.00 1.00 PROC H +ATOM 399 HG13 VAL 48 4.834 -21.995 19.224 1.00 1.00 PROC H +ATOM 400 CG2 VAL 48 4.353 -19.919 17.600 1.00 1.00 PROC C +ATOM 401 HG21 VAL 48 4.308 -19.402 16.620 1.00 1.00 PROC H +ATOM 402 HG22 VAL 48 4.154 -19.185 18.407 1.00 1.00 PROC H +ATOM 403 HG23 VAL 48 3.558 -20.695 17.625 1.00 1.00 PROC H +ATOM 404 C VAL 48 8.153 -20.170 18.149 1.00 1.00 PROC C +ATOM 405 O VAL 48 8.624 -20.031 19.279 1.00 1.00 PROC O +ATOM 406 N LEU 49 8.815 -20.818 17.165 1.00 1.00 PROC N +ATOM 407 HN LEU 49 8.414 -20.878 16.250 1.00 1.00 PROC H +ATOM 408 CA LEU 49 10.116 -21.426 17.356 1.00 1.00 PROC C +ATOM 409 HA LEU 49 10.030 -22.146 18.159 1.00 1.00 PROC H +ATOM 410 CB LEU 49 10.557 -22.098 16.033 1.00 1.00 PROC C +ATOM 411 HB1 LEU 49 10.679 -21.326 15.244 1.00 1.00 PROC H +ATOM 412 HB2 LEU 49 9.739 -22.775 15.714 1.00 1.00 PROC H +ATOM 413 CG LEU 49 11.847 -22.939 16.092 1.00 1.00 PROC C +ATOM 414 HG LEU 49 12.691 -22.298 16.441 1.00 1.00 PROC H +ATOM 415 CD1 LEU 49 11.685 -24.112 17.068 1.00 1.00 PROC C +ATOM 416 HD11 LEU 49 10.748 -24.662 16.836 1.00 1.00 PROC H +ATOM 417 HD12 LEU 49 11.615 -23.733 18.109 1.00 1.00 PROC H +ATOM 418 HD13 LEU 49 12.544 -24.809 16.990 1.00 1.00 PROC H +ATOM 419 CD2 LEU 49 12.198 -23.449 14.688 1.00 1.00 PROC C +ATOM 420 HD21 LEU 49 12.336 -22.596 13.991 1.00 1.00 PROC H +ATOM 421 HD22 LEU 49 11.381 -24.094 14.300 1.00 1.00 PROC H +ATOM 422 HD23 LEU 49 13.137 -24.042 14.718 1.00 1.00 PROC H +ATOM 423 C LEU 49 11.177 -20.427 17.769 1.00 1.00 PROC C +ATOM 424 O LEU 49 12.013 -20.685 18.627 1.00 1.00 PROC O +ATOM 425 N ALA 50 11.167 -19.243 17.134 1.00 1.00 PROC N +ATOM 426 HN ALA 50 10.500 -19.067 16.407 1.00 1.00 PROC H +ATOM 427 CA ALA 50 12.101 -18.183 17.434 1.00 1.00 PROC C +ATOM 428 HA ALA 50 13.083 -18.624 17.538 1.00 1.00 PROC H +ATOM 429 CB ALA 50 12.121 -17.180 16.265 1.00 1.00 PROC C +ATOM 430 HB1 ALA 50 11.118 -16.730 16.105 1.00 1.00 PROC H +ATOM 431 HB2 ALA 50 12.424 -17.697 15.331 1.00 1.00 PROC H +ATOM 432 HB3 ALA 50 12.847 -16.362 16.463 1.00 1.00 PROC H +ATOM 433 C ALA 50 11.855 -17.446 18.742 1.00 1.00 PROC C +ATOM 434 O ALA 50 12.817 -17.036 19.394 1.00 1.00 PROC O +ATOM 435 N GLU 51 10.579 -17.254 19.134 1.00 1.00 PROC N +ATOM 436 HN GLU 51 9.821 -17.536 18.546 1.00 1.00 PROC H +ATOM 437 CA GLU 51 10.239 -16.441 20.287 1.00 1.00 PROC C +ATOM 438 HA GLU 51 10.994 -15.681 20.423 1.00 1.00 PROC H +ATOM 439 CB GLU 51 8.884 -15.742 20.052 1.00 1.00 PROC C +ATOM 440 HB1 GLU 51 8.570 -15.197 20.972 1.00 1.00 PROC H +ATOM 441 HB2 GLU 51 8.113 -16.519 19.836 1.00 1.00 PROC H +ATOM 442 CG GLU 51 8.927 -14.734 18.875 1.00 1.00 PROC C +ATOM 443 HG1 GLU 51 7.894 -14.434 18.630 1.00 1.00 PROC H +ATOM 444 HG2 GLU 51 9.357 -15.210 17.973 1.00 1.00 PROC H +ATOM 445 CD GLU 51 9.724 -13.481 19.197 1.00 1.00 PROC C +ATOM 446 OE1 GLU 51 9.312 -12.725 20.113 1.00 1.00 PROC O +ATOM 447 OE2 GLU 51 10.750 -13.218 18.517 1.00 1.00 PROC O +ATOM 448 C GLU 51 10.157 -17.169 21.612 1.00 1.00 PROC C +ATOM 449 O GLU 51 10.448 -16.597 22.669 1.00 1.00 PROC O +ATOM 450 N ARG 52 9.766 -18.460 21.644 1.00 1.00 PROC N +ATOM 451 HN ARG 52 9.533 -19.018 20.842 1.00 1.00 PROC H +ATOM 452 CA ARG 52 9.851 -19.177 22.889 1.00 1.00 PROC C +ATOM 453 HA ARG 52 9.283 -18.631 23.635 1.00 1.00 PROC H +ATOM 454 CB ARG 52 9.258 -20.582 22.785 1.00 1.00 PROC C +ATOM 455 HB1 ARG 52 9.449 -21.054 23.762 1.00 1.00 PROC H +ATOM 456 HB2 ARG 52 9.778 -21.157 21.985 1.00 1.00 PROC H +ATOM 457 CG ARG 52 7.738 -20.663 22.617 1.00 1.00 PROC C +ATOM 458 HG1 ARG 52 7.475 -20.328 21.590 1.00 1.00 PROC H +ATOM 459 HG2 ARG 52 7.262 -19.987 23.362 1.00 1.00 PROC H +ATOM 460 CD ARG 52 7.248 -22.089 22.866 1.00 1.00 PROC C +ATOM 461 HD1 ARG 52 7.537 -22.424 23.887 1.00 1.00 PROC H +ATOM 462 HD2 ARG 52 7.705 -22.763 22.125 1.00 1.00 PROC H +ATOM 463 NE ARG 52 5.765 -22.115 22.728 1.00 1.00 PROC N +ATOM 464 HE ARG 52 5.296 -21.364 22.250 1.00 1.00 PROC H +ATOM 465 CZ ARG 52 5.006 -23.132 23.103 1.00 1.00 PROC C +ATOM 466 NH1 ARG 52 5.483 -24.216 23.675 1.00 1.00 PROC N +ATOM 467 HH11 ARG 52 6.449 -24.182 23.902 1.00 1.00 PROC H +ATOM 468 HH12 ARG 52 4.852 -24.869 24.079 1.00 1.00 PROC H +ATOM 469 NH2 ARG 52 3.703 -23.054 22.938 1.00 1.00 PROC N +ATOM 470 HH21 ARG 52 3.376 -22.209 22.519 1.00 1.00 PROC H +ATOM 471 HH22 ARG 52 3.146 -23.768 23.333 1.00 1.00 PROC H +ATOM 472 C ARG 52 11.291 -19.293 23.369 1.00 1.00 PROC C +ATOM 473 O ARG 52 12.195 -19.561 22.588 1.00 1.00 PROC O +ATOM 474 N GLY 53 11.535 -19.050 24.671 1.00 1.00 PROC N +ATOM 475 HN GLY 53 10.814 -18.822 25.325 1.00 1.00 PROC H +ATOM 476 CA GLY 53 12.898 -18.987 25.166 1.00 1.00 PROC C +ATOM 477 HA1 GLY 53 13.599 -19.369 24.433 1.00 1.00 PROC H +ATOM 478 HA2 GLY 53 12.932 -19.531 26.095 1.00 1.00 PROC H +ATOM 479 C GLY 53 13.306 -17.568 25.417 1.00 1.00 PROC C +ATOM 480 O GLY 53 14.387 -17.300 25.933 1.00 1.00 PROC O +ATOM 481 N ALA 54 12.488 -16.584 25.017 1.00 1.00 PROC N +ATOM 482 HN ALA 54 11.680 -16.777 24.460 1.00 1.00 PROC H +ATOM 483 CA ALA 54 12.782 -15.181 25.243 1.00 1.00 PROC C +ATOM 484 HA ALA 54 13.809 -15.055 25.540 1.00 1.00 PROC H +ATOM 485 CB ALA 54 12.634 -14.357 23.952 1.00 1.00 PROC C +ATOM 486 HB1 ALA 54 11.605 -14.445 23.541 1.00 1.00 PROC H +ATOM 487 HB2 ALA 54 13.342 -14.740 23.188 1.00 1.00 PROC H +ATOM 488 HB3 ALA 54 12.851 -13.283 24.141 1.00 1.00 PROC H +ATOM 489 C ALA 54 11.845 -14.633 26.315 1.00 1.00 PROC C +ATOM 490 O ALA 54 10.639 -14.543 26.067 1.00 1.00 PROC O +ATOM 491 N PRO 55 12.327 -14.301 27.515 1.00 1.00 PROC N +ATOM 492 CD PRO 55 13.709 -14.476 27.964 1.00 1.00 PROC C +ATOM 493 HD1 PRO 55 14.271 -13.546 27.711 1.00 1.00 PROC H +ATOM 494 HD2 PRO 55 14.212 -15.368 27.533 1.00 1.00 PROC H +ATOM 495 CA PRO 55 11.489 -13.822 28.603 1.00 1.00 PROC C +ATOM 496 HA PRO 55 10.805 -14.622 28.852 1.00 1.00 PROC H +ATOM 497 CB PRO 55 12.499 -13.525 29.722 1.00 1.00 PROC C +ATOM 498 HB1 PRO 55 12.072 -13.596 30.739 1.00 1.00 PROC H +ATOM 499 HB2 PRO 55 12.969 -12.524 29.582 1.00 1.00 PROC H +ATOM 500 CG PRO 55 13.555 -14.585 29.469 1.00 1.00 PROC C +ATOM 501 HG1 PRO 55 14.488 -14.396 30.016 1.00 1.00 PROC H +ATOM 502 HG2 PRO 55 13.150 -15.572 29.771 1.00 1.00 PROC H +ATOM 503 C PRO 55 10.656 -12.623 28.222 1.00 1.00 PROC C +ATOM 504 O PRO 55 11.201 -11.655 27.690 1.00 1.00 PROC O +ATOM 505 N GLY 56 9.336 -12.678 28.452 1.00 1.00 PROC N +ATOM 506 HN GLY 56 8.896 -13.487 28.839 1.00 1.00 PROC H +ATOM 507 CA GLY 56 8.430 -11.601 28.111 1.00 1.00 PROC C +ATOM 508 HA1 GLY 56 8.979 -10.673 28.091 1.00 1.00 PROC H +ATOM 509 HA2 GLY 56 7.654 -11.603 28.858 1.00 1.00 PROC H +ATOM 510 C GLY 56 7.749 -11.739 26.772 1.00 1.00 PROC C +ATOM 511 O GLY 56 6.756 -11.066 26.524 1.00 1.00 PROC O +ATOM 512 N ALA 57 8.253 -12.591 25.864 1.00 1.00 PROC N +ATOM 513 HN ALA 57 9.066 -13.145 26.045 1.00 1.00 PROC H +ATOM 514 CA ALA 57 7.658 -12.779 24.556 1.00 1.00 PROC C +ATOM 515 HA ALA 57 7.656 -11.815 24.060 1.00 1.00 PROC H +ATOM 516 CB ALA 57 8.497 -13.754 23.719 1.00 1.00 PROC C +ATOM 517 HB1 ALA 57 8.557 -14.749 24.208 1.00 1.00 PROC H +ATOM 518 HB2 ALA 57 9.527 -13.358 23.598 1.00 1.00 PROC H +ATOM 519 HB3 ALA 57 8.071 -13.873 22.699 1.00 1.00 PROC H +ATOM 520 C ALA 57 6.217 -13.276 24.573 1.00 1.00 PROC C +ATOM 521 O ALA 57 5.812 -14.107 25.382 1.00 1.00 PROC O +ATOM 522 N GLN 58 5.376 -12.756 23.668 1.00 1.00 PROC N +ATOM 523 HN GLN 58 5.713 -12.050 23.039 1.00 1.00 PROC H +ATOM 524 CA GLN 58 3.976 -13.122 23.608 1.00 1.00 PROC C +ATOM 525 HA GLN 58 3.728 -13.777 24.430 1.00 1.00 PROC H +ATOM 526 CB GLN 58 3.078 -11.868 23.682 1.00 1.00 PROC C +ATOM 527 HB1 GLN 58 2.025 -12.131 23.434 1.00 1.00 PROC H +ATOM 528 HB2 GLN 58 3.432 -11.137 22.916 1.00 1.00 PROC H +ATOM 529 CG GLN 58 3.087 -11.190 25.071 1.00 1.00 PROC C +ATOM 530 HG1 GLN 58 4.102 -10.787 25.285 1.00 1.00 PROC H +ATOM 531 HG2 GLN 58 2.830 -11.930 25.852 1.00 1.00 PROC H +ATOM 532 CD GLN 58 2.095 -10.023 25.079 1.00 1.00 PROC C +ATOM 533 OE1 GLN 58 2.168 -9.123 24.246 1.00 1.00 PROC O +ATOM 534 NE2 GLN 58 1.132 -10.017 26.032 1.00 1.00 PROC N +ATOM 535 HE21 GLN 58 0.421 -9.317 25.966 1.00 1.00 PROC H +ATOM 536 HE22 GLN 58 1.226 -10.646 26.795 1.00 1.00 PROC H +ATOM 537 C GLN 58 3.587 -13.881 22.365 1.00 1.00 PROC C +ATOM 538 O GLN 58 2.533 -14.525 22.330 1.00 1.00 PROC O +ATOM 539 N LEU 59 4.426 -13.883 21.323 1.00 1.00 PROC N +ATOM 540 HN LEU 59 5.301 -13.388 21.371 1.00 1.00 PROC H +ATOM 541 CA LEU 59 4.153 -14.583 20.080 1.00 1.00 PROC C +ATOM 542 HA LEU 59 3.090 -14.567 19.882 1.00 1.00 PROC H +ATOM 543 CB LEU 59 4.907 -13.848 18.946 1.00 1.00 PROC C +ATOM 544 HB1 LEU 59 5.995 -13.964 19.120 1.00 1.00 PROC H +ATOM 545 HB2 LEU 59 4.680 -12.763 19.042 1.00 1.00 PROC H +ATOM 546 CG LEU 59 4.602 -14.228 17.486 1.00 1.00 PROC C +ATOM 547 HG LEU 59 4.896 -15.289 17.295 1.00 1.00 PROC H +ATOM 548 CD1 LEU 59 3.113 -14.067 17.179 1.00 1.00 PROC C +ATOM 549 HD11 LEU 59 2.764 -13.062 17.496 1.00 1.00 PROC H +ATOM 550 HD12 LEU 59 2.515 -14.840 17.704 1.00 1.00 PROC H +ATOM 551 HD13 LEU 59 2.944 -14.174 16.088 1.00 1.00 PROC H +ATOM 552 CD2 LEU 59 5.426 -13.323 16.553 1.00 1.00 PROC C +ATOM 553 HD21 LEU 59 6.511 -13.450 16.759 1.00 1.00 PROC H +ATOM 554 HD22 LEU 59 5.157 -12.259 16.709 1.00 1.00 PROC H +ATOM 555 HD23 LEU 59 5.244 -13.585 15.490 1.00 1.00 PROC H +ATOM 556 C LEU 59 4.584 -16.039 20.210 1.00 1.00 PROC C +ATOM 557 O LEU 59 5.532 -16.488 19.574 1.00 1.00 PROC O +ATOM 558 N ILE 60 3.920 -16.808 21.102 1.00 1.00 PROC N +ATOM 559 HN ILE 60 3.196 -16.373 21.633 1.00 1.00 PROC H +ATOM 560 CA ILE 60 4.449 -18.110 21.517 1.00 1.00 PROC C +ATOM 561 HA ILE 60 5.262 -18.397 20.865 1.00 1.00 PROC H +ATOM 562 CB ILE 60 4.967 -18.050 22.951 1.00 1.00 PROC C +ATOM 563 HB ILE 60 5.317 -19.060 23.269 1.00 1.00 PROC H +ATOM 564 CG2 ILE 60 6.187 -17.107 23.007 1.00 1.00 PROC C +ATOM 565 HG21 ILE 60 5.870 -16.049 22.900 1.00 1.00 PROC H +ATOM 566 HG22 ILE 60 6.908 -17.342 22.195 1.00 1.00 PROC H +ATOM 567 HG23 ILE 60 6.712 -17.208 23.981 1.00 1.00 PROC H +ATOM 568 CG1 ILE 60 3.863 -17.590 23.925 1.00 1.00 PROC C +ATOM 569 HG11 ILE 60 3.010 -18.301 23.876 1.00 1.00 PROC H +ATOM 570 HG12 ILE 60 3.504 -16.581 23.636 1.00 1.00 PROC H +ATOM 571 CD ILE 60 4.342 -17.520 25.365 1.00 1.00 PROC C +ATOM 572 HD1 ILE 60 5.069 -16.689 25.514 1.00 1.00 PROC H +ATOM 573 HD2 ILE 60 4.854 -18.465 25.651 1.00 1.00 PROC H +ATOM 574 HD3 ILE 60 3.488 -17.375 26.049 1.00 1.00 PROC H +ATOM 575 C ILE 60 3.486 -19.280 21.402 1.00 1.00 PROC C +ATOM 576 O ILE 60 3.790 -20.409 21.782 1.00 1.00 PROC O +ATOM 577 N THR 61 2.295 -19.083 20.845 1.00 1.00 PROC N +ATOM 578 HN THR 61 2.032 -18.179 20.525 1.00 1.00 PROC H +ATOM 579 CA THR 61 1.336 -20.143 20.612 1.00 1.00 PROC C +ATOM 580 HA THR 61 1.827 -21.104 20.683 1.00 1.00 PROC H +ATOM 581 CB THR 61 0.138 -20.131 21.564 1.00 1.00 PROC C +ATOM 582 HB THR 61 -0.657 -20.828 21.216 1.00 1.00 PROC H +ATOM 583 OG1 THR 61 -0.383 -18.826 21.712 1.00 1.00 PROC O +ATOM 584 HG1 THR 61 -1.260 -18.829 21.289 1.00 1.00 PROC H +ATOM 585 CG2 THR 61 0.561 -20.549 22.979 1.00 1.00 PROC C +ATOM 586 HG21 THR 61 1.343 -19.858 23.363 1.00 1.00 PROC H +ATOM 587 HG22 THR 61 0.989 -21.571 22.980 1.00 1.00 PROC H +ATOM 588 HG23 THR 61 -0.299 -20.512 23.682 1.00 1.00 PROC H +ATOM 589 C THR 61 0.887 -19.998 19.177 1.00 1.00 PROC C +ATOM 590 O THR 61 0.730 -18.892 18.668 1.00 1.00 PROC O +ATOM 591 N TYR 62 0.679 -21.111 18.458 1.00 1.00 PROC N +ATOM 592 HN TYR 62 0.814 -22.025 18.831 1.00 1.00 PROC H +ATOM 593 CA TYR 62 0.368 -21.102 17.033 1.00 1.00 PROC C +ATOM 594 HA TYR 62 1.163 -20.538 16.561 1.00 1.00 PROC H +ATOM 595 CB TYR 62 0.355 -22.526 16.425 1.00 1.00 PROC C +ATOM 596 HB1 TYR 62 0.209 -22.484 15.322 1.00 1.00 PROC H +ATOM 597 HB2 TYR 62 -0.437 -23.162 16.872 1.00 1.00 PROC H +ATOM 598 CG TYR 62 1.693 -23.133 16.701 1.00 1.00 PROC C +ATOM 599 CD1 TYR 62 1.858 -23.967 17.816 1.00 1.00 PROC C +ATOM 600 HD1 TYR 62 1.001 -24.316 18.371 1.00 1.00 PROC H +ATOM 601 CE1 TYR 62 3.140 -24.398 18.184 1.00 1.00 PROC C +ATOM 602 HE1 TYR 62 3.250 -25.143 18.956 1.00 1.00 PROC H +ATOM 603 CZ TYR 62 4.227 -24.142 17.343 1.00 1.00 PROC C +ATOM 604 OH TYR 62 5.484 -24.689 17.632 1.00 1.00 PROC O +ATOM 605 HH TYR 62 6.099 -24.529 16.892 1.00 1.00 PROC H +ATOM 606 CD2 TYR 62 2.803 -22.839 15.889 1.00 1.00 PROC C +ATOM 607 HD2 TYR 62 2.698 -22.188 15.035 1.00 1.00 PROC H +ATOM 608 CE2 TYR 62 4.061 -23.370 16.198 1.00 1.00 PROC C +ATOM 609 HE2 TYR 62 4.918 -23.193 15.575 1.00 1.00 PROC H +ATOM 610 C TYR 62 -0.883 -20.372 16.591 1.00 1.00 PROC C +ATOM 611 O TYR 62 -0.809 -19.696 15.566 1.00 1.00 PROC O +ATOM 612 N PRO 63 -2.025 -20.398 17.282 1.00 1.00 PROC N +ATOM 613 CD PRO 63 -2.334 -21.312 18.392 1.00 1.00 PROC C +ATOM 614 HD1 PRO 63 -2.162 -20.750 19.329 1.00 1.00 PROC H +ATOM 615 HD2 PRO 63 -1.729 -22.241 18.417 1.00 1.00 PROC H +ATOM 616 CA PRO 63 -3.243 -19.785 16.757 1.00 1.00 PROC C +ATOM 617 HA PRO 63 -3.443 -20.138 15.754 1.00 1.00 PROC H +ATOM 618 CB PRO 63 -4.318 -20.228 17.769 1.00 1.00 PROC C +ATOM 619 HB1 PRO 63 -5.328 -20.281 17.314 1.00 1.00 PROC H +ATOM 620 HB2 PRO 63 -4.361 -19.564 18.656 1.00 1.00 PROC H +ATOM 621 CG PRO 63 -3.811 -21.599 18.220 1.00 1.00 PROC C +ATOM 622 HG1 PRO 63 -4.302 -21.978 19.133 1.00 1.00 PROC H +ATOM 623 HG2 PRO 63 -3.965 -22.337 17.398 1.00 1.00 PROC H +ATOM 624 C PRO 63 -3.116 -18.283 16.702 1.00 1.00 PROC C +ATOM 625 O PRO 63 -3.412 -17.670 15.678 1.00 1.00 PROC O +ATOM 626 N ARG 64 -2.599 -17.636 17.759 1.00 1.00 PROC N +ATOM 627 HN ARG 64 -2.274 -18.119 18.569 1.00 1.00 PROC H +ATOM 628 CA ARG 64 -2.381 -16.210 17.688 1.00 1.00 PROC C +ATOM 629 HA ARG 64 -3.246 -15.756 17.226 1.00 1.00 PROC H +ATOM 630 CB ARG 64 -2.232 -15.613 19.095 1.00 1.00 PROC C +ATOM 631 HB1 ARG 64 -3.163 -15.868 19.640 1.00 1.00 PROC H +ATOM 632 HB2 ARG 64 -2.216 -14.510 19.019 1.00 1.00 PROC H +ATOM 633 CG ARG 64 -0.997 -16.062 19.901 1.00 1.00 PROC C +ATOM 634 HG1 ARG 64 -0.076 -15.608 19.467 1.00 1.00 PROC H +ATOM 635 HG2 ARG 64 -0.861 -17.160 19.829 1.00 1.00 PROC H +ATOM 636 CD ARG 64 -1.089 -15.646 21.376 1.00 1.00 PROC C +ATOM 637 HD1 ARG 64 -1.209 -14.537 21.428 1.00 1.00 PROC H +ATOM 638 HD2 ARG 64 -0.191 -15.979 21.936 1.00 1.00 PROC H +ATOM 639 NE ARG 64 -2.293 -16.319 21.958 1.00 1.00 PROC N +ATOM 640 HE ARG 64 -2.797 -16.916 21.340 1.00 1.00 PROC H +ATOM 641 CZ ARG 64 -2.845 -15.939 23.099 1.00 1.00 PROC C +ATOM 642 NH1 ARG 64 -2.278 -15.074 23.915 1.00 1.00 PROC N +ATOM 643 HH11 ARG 64 -2.826 -14.552 24.550 1.00 1.00 PROC H +ATOM 644 HH12 ARG 64 -1.339 -14.767 23.737 1.00 1.00 PROC H +ATOM 645 NH2 ARG 64 -3.999 -16.460 23.468 1.00 1.00 PROC N +ATOM 646 HH21 ARG 64 -4.204 -16.437 24.443 1.00 1.00 PROC H +ATOM 647 HH22 ARG 64 -4.401 -17.189 22.928 1.00 1.00 PROC H +ATOM 648 C ARG 64 -1.195 -15.818 16.831 1.00 1.00 PROC C +ATOM 649 O ARG 64 -1.156 -14.720 16.288 1.00 1.00 PROC O +ATOM 650 N ALA 65 -0.214 -16.717 16.634 1.00 1.00 PROC N +ATOM 651 HN ALA 65 -0.257 -17.623 17.050 1.00 1.00 PROC H +ATOM 652 CA ALA 65 0.882 -16.492 15.724 1.00 1.00 PROC C +ATOM 653 HA ALA 65 1.300 -15.530 15.965 1.00 1.00 PROC H +ATOM 654 CB ALA 65 1.975 -17.562 15.880 1.00 1.00 PROC C +ATOM 655 HB1 ALA 65 1.585 -18.565 15.612 1.00 1.00 PROC H +ATOM 656 HB2 ALA 65 2.334 -17.593 16.930 1.00 1.00 PROC H +ATOM 657 HB3 ALA 65 2.845 -17.334 15.225 1.00 1.00 PROC H +ATOM 658 C ALA 65 0.422 -16.401 14.283 1.00 1.00 PROC C +ATOM 659 O ALA 65 0.929 -15.599 13.504 1.00 1.00 PROC O +ATOM 660 N LEU 66 -0.590 -17.204 13.898 1.00 1.00 PROC N +ATOM 661 HN LEU 66 -0.992 -17.861 14.535 1.00 1.00 PROC H +ATOM 662 CA LEU 66 -1.198 -17.110 12.589 1.00 1.00 PROC C +ATOM 663 HA LEU 66 -0.419 -17.102 11.860 1.00 1.00 PROC H +ATOM 664 CB LEU 66 -2.147 -18.289 12.327 1.00 1.00 PROC C +ATOM 665 HB1 LEU 66 -2.960 -18.270 13.085 1.00 1.00 PROC H +ATOM 666 HB2 LEU 66 -1.575 -19.232 12.471 1.00 1.00 PROC H +ATOM 667 CG LEU 66 -2.769 -18.316 10.915 1.00 1.00 PROC C +ATOM 668 HG LEU 66 -3.382 -17.395 10.766 1.00 1.00 PROC H +ATOM 669 CD1 LEU 66 -1.701 -18.362 9.811 1.00 1.00 PROC C +ATOM 670 HD11 LEU 66 -0.970 -19.172 10.019 1.00 1.00 PROC H +ATOM 671 HD12 LEU 66 -1.143 -17.406 9.761 1.00 1.00 PROC H +ATOM 672 HD13 LEU 66 -2.163 -18.535 8.818 1.00 1.00 PROC H +ATOM 673 CD2 LEU 66 -3.697 -19.529 10.803 1.00 1.00 PROC C +ATOM 674 HD21 LEU 66 -4.487 -19.475 11.582 1.00 1.00 PROC H +ATOM 675 HD22 LEU 66 -3.113 -20.461 10.962 1.00 1.00 PROC H +ATOM 676 HD23 LEU 66 -4.176 -19.563 9.803 1.00 1.00 PROC H +ATOM 677 C LEU 66 -1.910 -15.810 12.374 1.00 1.00 PROC C +ATOM 678 O LEU 66 -1.757 -15.140 11.353 1.00 1.00 PROC O +ATOM 679 N TRP 67 -2.657 -15.363 13.393 1.00 1.00 PROC N +ATOM 680 HN TRP 67 -2.727 -15.936 14.205 1.00 1.00 PROC H +ATOM 681 CA TRP 67 -3.296 -14.066 13.382 1.00 1.00 PROC C +ATOM 682 HA TRP 67 -3.953 -14.024 12.524 1.00 1.00 PROC H +ATOM 683 CB TRP 67 -4.107 -13.860 14.689 1.00 1.00 PROC C +ATOM 684 HB1 TRP 67 -3.485 -14.242 15.526 1.00 1.00 PROC H +ATOM 685 HB2 TRP 67 -5.012 -14.499 14.633 1.00 1.00 PROC H +ATOM 686 CG TRP 67 -4.510 -12.451 15.020 1.00 1.00 PROC C +ATOM 687 CD1 TRP 67 -4.101 -11.729 16.111 1.00 1.00 PROC C +ATOM 688 HD1 TRP 67 -3.436 -12.100 16.882 1.00 1.00 PROC H +ATOM 689 NE1 TRP 67 -4.666 -10.473 16.075 1.00 1.00 PROC N +ATOM 690 HE1 TRP 67 -4.491 -9.746 16.726 1.00 1.00 PROC H +ATOM 691 CE2 TRP 67 -5.402 -10.346 14.935 1.00 1.00 PROC C +ATOM 692 CD2 TRP 67 -5.322 -11.568 14.227 1.00 1.00 PROC C +ATOM 693 CE3 TRP 67 -5.985 -11.701 13.004 1.00 1.00 PROC C +ATOM 694 HE3 TRP 67 -5.951 -12.611 12.424 1.00 1.00 PROC H +ATOM 695 CZ3 TRP 67 -6.747 -10.628 12.534 1.00 1.00 PROC C +ATOM 696 HZ3 TRP 67 -7.282 -10.719 11.595 1.00 1.00 PROC H +ATOM 697 CZ2 TRP 67 -6.158 -9.289 14.466 1.00 1.00 PROC C +ATOM 698 HZ2 TRP 67 -6.209 -8.374 15.030 1.00 1.00 PROC H +ATOM 699 CH2 TRP 67 -6.834 -9.442 13.254 1.00 1.00 PROC C +ATOM 700 HH2 TRP 67 -7.436 -8.628 12.871 1.00 1.00 PROC H +ATOM 701 C TRP 67 -2.292 -12.949 13.219 1.00 1.00 PROC C +ATOM 702 O TRP 67 -2.445 -12.067 12.375 1.00 1.00 PROC O +ATOM 703 N TRP 68 -1.183 -13.024 13.982 1.00 1.00 PROC N +ATOM 704 HN TRP 68 -1.093 -13.760 14.660 1.00 1.00 PROC H +ATOM 705 CA TRP 68 -0.090 -12.091 13.883 1.00 1.00 PROC C +ATOM 706 HA TRP 68 -0.477 -11.111 14.116 1.00 1.00 PROC H +ATOM 707 CB TRP 68 1.038 -12.414 14.900 1.00 1.00 PROC C +ATOM 708 HB1 TRP 68 1.216 -13.507 14.864 1.00 1.00 PROC H +ATOM 709 HB2 TRP 68 0.681 -12.179 15.925 1.00 1.00 PROC H +ATOM 710 CG TRP 68 2.352 -11.730 14.650 1.00 1.00 PROC C +ATOM 711 CD1 TRP 68 2.659 -10.431 14.946 1.00 1.00 PROC C +ATOM 712 HD1 TRP 68 1.989 -9.765 15.467 1.00 1.00 PROC H +ATOM 713 NE1 TRP 68 3.890 -10.117 14.419 1.00 1.00 PROC N +ATOM 714 HE1 TRP 68 4.328 -9.242 14.396 1.00 1.00 PROC H +ATOM 715 CE2 TRP 68 4.383 -11.195 13.746 1.00 1.00 PROC C +ATOM 716 CD2 TRP 68 3.444 -12.240 13.863 1.00 1.00 PROC C +ATOM 717 CE3 TRP 68 3.700 -13.464 13.241 1.00 1.00 PROC C +ATOM 718 HE3 TRP 68 2.996 -14.278 13.315 1.00 1.00 PROC H +ATOM 719 CZ3 TRP 68 4.893 -13.627 12.533 1.00 1.00 PROC C +ATOM 720 HZ3 TRP 68 5.114 -14.580 12.069 1.00 1.00 PROC H +ATOM 721 CZ2 TRP 68 5.556 -11.346 13.027 1.00 1.00 PROC C +ATOM 722 HZ2 TRP 68 6.246 -10.529 12.922 1.00 1.00 PROC H +ATOM 723 CH2 TRP 68 5.809 -12.583 12.426 1.00 1.00 PROC C +ATOM 724 HH2 TRP 68 6.730 -12.733 11.876 1.00 1.00 PROC H +ATOM 725 C TRP 68 0.487 -12.038 12.484 1.00 1.00 PROC C +ATOM 726 O TRP 68 0.743 -10.957 11.958 1.00 1.00 PROC O +ATOM 727 N SER 69 0.696 -13.202 11.844 1.00 1.00 PROC N +ATOM 728 HN SER 69 0.507 -14.073 12.301 1.00 1.00 PROC H +ATOM 729 CA SER 69 1.262 -13.257 10.510 1.00 1.00 PROC C +ATOM 730 HA SER 69 2.203 -12.725 10.541 1.00 1.00 PROC H +ATOM 731 CB SER 69 1.545 -14.717 10.066 1.00 1.00 PROC C +ATOM 732 HB1 SER 69 2.090 -15.251 10.877 1.00 1.00 PROC H +ATOM 733 HB2 SER 69 2.195 -14.715 9.163 1.00 1.00 PROC H +ATOM 734 OG SER 69 0.357 -15.437 9.751 1.00 1.00 PROC O +ATOM 735 HG1 SER 69 -0.273 -15.341 10.489 1.00 1.00 PROC H +ATOM 736 C SER 69 0.376 -12.543 9.496 1.00 1.00 PROC C +ATOM 737 O SER 69 0.856 -11.824 8.620 1.00 1.00 PROC O +ATOM 738 N VAL 70 -0.959 -12.718 9.622 1.00 1.00 PROC N +ATOM 739 HN VAL 70 -1.326 -13.297 10.351 1.00 1.00 PROC H +ATOM 740 CA VAL 70 -1.917 -12.077 8.750 1.00 1.00 PROC C +ATOM 741 HA VAL 70 -1.603 -12.278 7.736 1.00 1.00 PROC H +ATOM 742 CB VAL 70 -3.332 -12.605 8.934 1.00 1.00 PROC C +ATOM 743 HB VAL 70 -3.644 -12.527 10.002 1.00 1.00 PROC H +ATOM 744 CG1 VAL 70 -4.297 -11.789 8.058 1.00 1.00 PROC C +ATOM 745 HG11 VAL 70 -3.842 -11.588 7.064 1.00 1.00 PROC H +ATOM 746 HG12 VAL 70 -4.551 -10.818 8.537 1.00 1.00 PROC H +ATOM 747 HG13 VAL 70 -5.231 -12.360 7.894 1.00 1.00 PROC H +ATOM 748 CG2 VAL 70 -3.389 -14.079 8.507 1.00 1.00 PROC C +ATOM 749 HG21 VAL 70 -2.711 -14.710 9.116 1.00 1.00 PROC H +ATOM 750 HG22 VAL 70 -3.109 -14.177 7.438 1.00 1.00 PROC H +ATOM 751 HG23 VAL 70 -4.424 -14.465 8.632 1.00 1.00 PROC H +ATOM 752 C VAL 70 -1.926 -10.574 8.891 1.00 1.00 PROC C +ATOM 753 O VAL 70 -1.790 -9.856 7.904 1.00 1.00 PROC O +ATOM 754 N GLU 71 -1.989 -10.049 10.135 1.00 1.00 PROC N +ATOM 755 HN GLU 71 -2.093 -10.640 10.942 1.00 1.00 PROC H +ATOM 756 CA GLU 71 -2.025 -8.615 10.354 1.00 1.00 PROC C +ATOM 757 HA GLU 71 -2.734 -8.187 9.661 1.00 1.00 PROC H +ATOM 758 CB GLU 71 -2.484 -8.257 11.789 1.00 1.00 PROC C +ATOM 759 HB1 GLU 71 -3.521 -8.639 11.939 1.00 1.00 PROC H +ATOM 760 HB2 GLU 71 -2.532 -7.146 11.874 1.00 1.00 PROC H +ATOM 761 CG GLU 71 -1.586 -8.835 12.906 1.00 1.00 PROC C +ATOM 762 HG1 GLU 71 -0.510 -8.742 12.655 1.00 1.00 PROC H +ATOM 763 HG2 GLU 71 -1.822 -9.905 13.053 1.00 1.00 PROC H +ATOM 764 CD GLU 71 -1.786 -8.073 14.208 1.00 1.00 PROC C +ATOM 765 OE1 GLU 71 -1.767 -6.860 14.295 1.00 1.00 PROC O +ATOM 766 OE2 GLU 71 -1.917 -8.881 15.286 1.00 1.00 PROC O +ATOM 767 HE2 GLU 71 -2.091 -8.373 16.109 1.00 1.00 PROC H +ATOM 768 C GLU 71 -0.686 -7.959 10.065 1.00 1.00 PROC C +ATOM 769 O GLU 71 -0.569 -6.741 9.951 1.00 1.00 PROC O +ATOM 770 N THR 72 0.377 -8.768 9.954 1.00 1.00 PROC N +ATOM 771 HN THR 72 0.244 -9.747 10.103 1.00 1.00 PROC H +ATOM 772 CA THR 72 1.703 -8.319 9.565 1.00 1.00 PROC C +ATOM 773 HA THR 72 1.867 -7.319 9.946 1.00 1.00 PROC H +ATOM 774 CB THR 72 2.777 -9.243 10.118 1.00 1.00 PROC C +ATOM 775 HB THR 72 2.571 -10.301 9.827 1.00 1.00 PROC H +ATOM 776 OG1 THR 72 2.783 -9.158 11.539 1.00 1.00 PROC O +ATOM 777 HG1 THR 72 2.048 -9.724 11.838 1.00 1.00 PROC H +ATOM 778 CG2 THR 72 4.171 -8.855 9.603 1.00 1.00 PROC C +ATOM 779 HG21 THR 72 4.355 -7.775 9.774 1.00 1.00 PROC H +ATOM 780 HG22 THR 72 4.274 -9.072 8.519 1.00 1.00 PROC H +ATOM 781 HG23 THR 72 4.953 -9.436 10.136 1.00 1.00 PROC H +ATOM 782 C THR 72 1.832 -8.256 8.058 1.00 1.00 PROC C +ATOM 783 O THR 72 2.317 -7.278 7.488 1.00 1.00 PROC O +ATOM 784 N ALA 73 1.365 -9.307 7.352 1.00 1.00 PROC N +ATOM 785 HN ALA 73 0.979 -10.114 7.813 1.00 1.00 PROC H +ATOM 786 CA ALA 73 1.379 -9.366 5.902 1.00 1.00 PROC C +ATOM 787 HA ALA 73 2.391 -9.170 5.574 1.00 1.00 PROC H +ATOM 788 CB ALA 73 0.935 -10.762 5.423 1.00 1.00 PROC C +ATOM 789 HB1 ALA 73 -0.096 -10.991 5.772 1.00 1.00 PROC H +ATOM 790 HB2 ALA 73 1.618 -11.536 5.828 1.00 1.00 PROC H +ATOM 791 HB3 ALA 73 0.958 -10.820 4.313 1.00 1.00 PROC H +ATOM 792 C ALA 73 0.514 -8.308 5.242 1.00 1.00 PROC C +ATOM 793 O ALA 73 0.817 -7.812 4.158 1.00 1.00 PROC O +ATOM 794 N THR 74 -0.590 -7.921 5.903 1.00 1.00 PROC N +ATOM 795 HN THR 74 -0.870 -8.333 6.773 1.00 1.00 PROC H +ATOM 796 CA THR 74 -1.481 -6.886 5.397 1.00 1.00 PROC C +ATOM 797 HA THR 74 -1.518 -6.929 4.317 1.00 1.00 PROC H +ATOM 798 CB THR 74 -2.897 -6.990 5.966 1.00 1.00 PROC C +ATOM 799 HB THR 74 -3.528 -6.130 5.632 1.00 1.00 PROC H +ATOM 800 OG1 THR 74 -2.880 -7.041 7.391 1.00 1.00 PROC O +ATOM 801 HG1 THR 74 -3.793 -6.949 7.680 1.00 1.00 PROC H +ATOM 802 CG2 THR 74 -3.557 -8.284 5.471 1.00 1.00 PROC C +ATOM 803 HG21 THR 74 -2.979 -9.170 5.806 1.00 1.00 PROC H +ATOM 804 HG22 THR 74 -3.608 -8.291 4.363 1.00 1.00 PROC H +ATOM 805 HG23 THR 74 -4.588 -8.373 5.873 1.00 1.00 PROC H +ATOM 806 C THR 74 -0.995 -5.513 5.775 1.00 1.00 PROC C +ATOM 807 O THR 74 -1.596 -4.533 5.346 1.00 1.00 PROC O +ATOM 808 N THR 75 0.056 -5.435 6.628 1.00 1.00 PROC N +ATOM 809 HN THR 75 0.486 -6.288 6.929 1.00 1.00 PROC H +ATOM 810 CA THR 75 0.691 -4.202 7.097 1.00 1.00 PROC C +ATOM 811 HA THR 75 1.531 -4.537 7.679 1.00 1.00 PROC H +ATOM 812 CB THR 75 1.253 -3.244 6.030 1.00 1.00 PROC C +ATOM 813 HB THR 75 1.895 -2.471 6.522 1.00 1.00 PROC H +ATOM 814 OG1 THR 75 0.250 -2.562 5.284 1.00 1.00 PROC O +ATOM 815 HG1 THR 75 0.721 -2.088 4.599 1.00 1.00 PROC H +ATOM 816 CG2 THR 75 2.114 -4.034 5.030 1.00 1.00 PROC C +ATOM 817 HG21 THR 75 1.490 -4.718 4.415 1.00 1.00 PROC H +ATOM 818 HG22 THR 75 2.879 -4.635 5.561 1.00 1.00 PROC H +ATOM 819 HG23 THR 75 2.642 -3.334 4.349 1.00 1.00 PROC H +ATOM 820 C THR 75 -0.147 -3.446 8.095 1.00 1.00 PROC C +ATOM 821 O THR 75 0.118 -2.295 8.397 1.00 1.00 PROC O +ATOM 822 N VAL 76 -1.175 -4.093 8.687 1.00 1.00 PROC N +ATOM 823 HN VAL 76 -1.328 -5.059 8.492 1.00 1.00 PROC H +ATOM 824 CA VAL 76 -2.026 -3.441 9.670 1.00 1.00 PROC C +ATOM 825 HA VAL 76 -2.311 -2.473 9.277 1.00 1.00 PROC H +ATOM 826 CB VAL 76 -3.279 -4.265 9.974 1.00 1.00 PROC C +ATOM 827 HB VAL 76 -2.983 -5.293 10.288 1.00 1.00 PROC H +ATOM 828 CG1 VAL 76 -4.122 -3.614 11.093 1.00 1.00 PROC C +ATOM 829 HG11 VAL 76 -4.290 -2.540 10.866 1.00 1.00 PROC H +ATOM 830 HG12 VAL 76 -3.619 -3.675 12.080 1.00 1.00 PROC H +ATOM 831 HG13 VAL 76 -5.108 -4.114 11.181 1.00 1.00 PROC H +ATOM 832 CG2 VAL 76 -4.133 -4.370 8.702 1.00 1.00 PROC C +ATOM 833 HG21 VAL 76 -3.529 -4.675 7.825 1.00 1.00 PROC H +ATOM 834 HG22 VAL 76 -4.593 -3.389 8.472 1.00 1.00 PROC H +ATOM 835 HG23 VAL 76 -4.947 -5.101 8.862 1.00 1.00 PROC H +ATOM 836 C VAL 76 -1.297 -3.164 10.959 1.00 1.00 PROC C +ATOM 837 O VAL 76 -1.321 -2.053 11.463 1.00 1.00 PROC O +ATOM 838 N GLY 77 -0.632 -4.200 11.528 1.00 1.00 PROC N +ATOM 839 HN GLY 77 -0.679 -5.097 11.083 1.00 1.00 PROC H +ATOM 840 CA GLY 77 0.199 -4.048 12.720 1.00 1.00 PROC C +ATOM 841 HA1 GLY 77 1.041 -3.426 12.449 1.00 1.00 PROC H +ATOM 842 HA2 GLY 77 0.486 -5.035 13.040 1.00 1.00 PROC H +ATOM 843 C GLY 77 -0.405 -3.392 13.930 1.00 1.00 PROC C +ATOM 844 O GLY 77 0.144 -2.428 14.429 1.00 1.00 PROC O +ATOM 845 N TYR 78 -1.500 -3.945 14.491 1.00 1.00 PROC N +ATOM 846 HN TYR 78 -1.875 -4.782 14.105 1.00 1.00 PROC H +ATOM 847 CA TYR 78 -2.167 -3.393 15.656 1.00 1.00 PROC C +ATOM 848 HA TYR 78 -2.557 -2.418 15.399 1.00 1.00 PROC H +ATOM 849 CB TYR 78 -3.291 -4.343 16.152 1.00 1.00 PROC C +ATOM 850 HB1 TYR 78 -3.725 -3.982 17.111 1.00 1.00 PROC H +ATOM 851 HB2 TYR 78 -2.861 -5.356 16.322 1.00 1.00 PROC H +ATOM 852 CG TYR 78 -4.426 -4.458 15.174 1.00 1.00 PROC C +ATOM 853 CD1 TYR 78 -4.814 -5.718 14.689 1.00 1.00 PROC C +ATOM 854 HD1 TYR 78 -4.262 -6.601 14.982 1.00 1.00 PROC H +ATOM 855 CE1 TYR 78 -5.925 -5.840 13.850 1.00 1.00 PROC C +ATOM 856 HE1 TYR 78 -6.207 -6.802 13.463 1.00 1.00 PROC H +ATOM 857 CZ TYR 78 -6.674 -4.720 13.503 1.00 1.00 PROC C +ATOM 858 OH TYR 78 -7.794 -4.920 12.676 1.00 1.00 PROC O +ATOM 859 HH TYR 78 -8.139 -4.054 12.385 1.00 1.00 PROC H +ATOM 860 CD2 TYR 78 -5.178 -3.328 14.810 1.00 1.00 PROC C +ATOM 861 HD2 TYR 78 -4.893 -2.358 15.190 1.00 1.00 PROC H +ATOM 862 CE2 TYR 78 -6.304 -3.456 13.979 1.00 1.00 PROC C +ATOM 863 HE2 TYR 78 -6.877 -2.581 13.713 1.00 1.00 PROC H +ATOM 864 C TYR 78 -1.262 -3.174 16.850 1.00 1.00 PROC C +ATOM 865 O TYR 78 -1.432 -2.238 17.615 1.00 1.00 PROC O +ATOM 866 N GLY 79 -0.305 -4.086 17.100 1.00 1.00 PROC N +ATOM 867 HN GLY 79 -0.162 -4.862 16.480 1.00 1.00 PROC H +ATOM 868 CA GLY 79 0.607 -3.933 18.214 1.00 1.00 PROC C +ATOM 869 HA1 GLY 79 0.596 -2.917 18.587 1.00 1.00 PROC H +ATOM 870 HA2 GLY 79 1.589 -4.240 17.894 1.00 1.00 PROC H +ATOM 871 C GLY 79 0.181 -4.796 19.342 1.00 1.00 PROC C +ATOM 872 O GLY 79 0.740 -4.719 20.429 1.00 1.00 PROC O +ATOM 873 N ASP 80 -0.826 -5.665 19.133 1.00 1.00 PROC N +ATOM 874 HN ASP 80 -1.275 -5.745 18.241 1.00 1.00 PROC H +ATOM 875 CA ASP 80 -1.249 -6.623 20.130 1.00 1.00 PROC C +ATOM 876 HA ASP 80 -1.288 -6.116 21.087 1.00 1.00 PROC H +ATOM 877 CB ASP 80 -2.661 -7.202 19.799 1.00 1.00 PROC C +ATOM 878 HB1 ASP 80 -3.388 -6.367 19.809 1.00 1.00 PROC H +ATOM 879 HB2 ASP 80 -2.948 -7.926 20.592 1.00 1.00 PROC H +ATOM 880 CG ASP 80 -2.775 -7.900 18.452 1.00 1.00 PROC C +ATOM 881 OD1 ASP 80 -2.001 -7.582 17.506 1.00 1.00 PROC O +ATOM 882 OD2 ASP 80 -3.712 -8.731 18.312 1.00 1.00 PROC O +ATOM 883 C ASP 80 -0.236 -7.740 20.292 1.00 1.00 PROC C +ATOM 884 O ASP 80 -0.084 -8.301 21.377 1.00 1.00 PROC O +ATOM 885 N LEU 81 0.479 -8.065 19.204 1.00 1.00 PROC N +ATOM 886 HN LEU 81 0.267 -7.606 18.344 1.00 1.00 PROC H +ATOM 887 CA LEU 81 1.478 -9.105 19.203 1.00 1.00 PROC C +ATOM 888 HA LEU 81 1.895 -9.205 20.197 1.00 1.00 PROC H +ATOM 889 CB LEU 81 0.909 -10.445 18.687 1.00 1.00 PROC C +ATOM 890 HB1 LEU 81 1.730 -11.186 18.571 1.00 1.00 PROC H +ATOM 891 HB2 LEU 81 0.453 -10.263 17.685 1.00 1.00 PROC H +ATOM 892 CG LEU 81 -0.166 -11.100 19.570 1.00 1.00 PROC C +ATOM 893 HG LEU 81 -0.959 -10.353 19.812 1.00 1.00 PROC H +ATOM 894 CD1 LEU 81 -0.832 -12.219 18.771 1.00 1.00 PROC C +ATOM 895 HD11 LEU 81 -0.122 -13.056 18.608 1.00 1.00 PROC H +ATOM 896 HD12 LEU 81 -1.159 -11.842 17.778 1.00 1.00 PROC H +ATOM 897 HD13 LEU 81 -1.732 -12.581 19.307 1.00 1.00 PROC H +ATOM 898 CD2 LEU 81 0.435 -11.639 20.878 1.00 1.00 PROC C +ATOM 899 HD21 LEU 81 0.877 -10.808 21.466 1.00 1.00 PROC H +ATOM 900 HD22 LEU 81 1.229 -12.381 20.653 1.00 1.00 PROC H +ATOM 901 HD23 LEU 81 -0.351 -12.131 21.488 1.00 1.00 PROC H +ATOM 902 C LEU 81 2.601 -8.730 18.269 1.00 1.00 PROC C +ATOM 903 O LEU 81 2.365 -8.172 17.198 1.00 1.00 PROC O +ATOM 904 N TYR 82 3.854 -9.041 18.642 1.00 1.00 PROC N +ATOM 905 HN TYR 82 4.029 -9.465 19.528 1.00 1.00 PROC H +ATOM 906 CA TYR 82 4.999 -8.760 17.799 1.00 1.00 PROC C +ATOM 907 HA TYR 82 4.768 -9.173 16.828 1.00 1.00 PROC H +ATOM 908 CB TYR 82 5.249 -7.228 17.665 1.00 1.00 PROC C +ATOM 909 HB1 TYR 82 4.416 -6.781 17.083 1.00 1.00 PROC H +ATOM 910 HB2 TYR 82 6.187 -6.990 17.128 1.00 1.00 PROC H +ATOM 911 CG TYR 82 5.282 -6.548 19.009 1.00 1.00 PROC C +ATOM 912 CD1 TYR 82 6.428 -6.628 19.819 1.00 1.00 PROC C +ATOM 913 HD1 TYR 82 7.291 -7.183 19.476 1.00 1.00 PROC H +ATOM 914 CE1 TYR 82 6.463 -5.992 21.066 1.00 1.00 PROC C +ATOM 915 HE1 TYR 82 7.352 -6.065 21.672 1.00 1.00 PROC H +ATOM 916 CZ TYR 82 5.354 -5.250 21.497 1.00 1.00 PROC C +ATOM 917 OH TYR 82 5.377 -4.504 22.687 1.00 1.00 PROC O +ATOM 918 HH TYR 82 6.286 -4.560 23.043 1.00 1.00 PROC H +ATOM 919 CD2 TYR 82 4.177 -5.804 19.461 1.00 1.00 PROC C +ATOM 920 HD2 TYR 82 3.292 -5.723 18.847 1.00 1.00 PROC H +ATOM 921 CE2 TYR 82 4.211 -5.167 20.705 1.00 1.00 PROC C +ATOM 922 HE2 TYR 82 3.361 -4.600 21.061 1.00 1.00 PROC H +ATOM 923 C TYR 82 6.242 -9.495 18.297 1.00 1.00 PROC C +ATOM 924 O TYR 82 6.311 -9.809 19.490 1.00 1.00 PROC O +ATOM 925 N PRO 83 7.222 -9.777 17.438 1.00 1.00 PROC N +ATOM 926 CD PRO 83 7.182 -9.546 15.986 1.00 1.00 PROC C +ATOM 927 HD1 PRO 83 6.772 -8.551 15.713 1.00 1.00 PROC H +ATOM 928 HD2 PRO 83 6.581 -10.357 15.517 1.00 1.00 PROC H +ATOM 929 CA PRO 83 8.454 -10.453 17.827 1.00 1.00 PROC C +ATOM 930 HA PRO 83 8.232 -11.286 18.473 1.00 1.00 PROC H +ATOM 931 CB PRO 83 9.064 -10.850 16.475 1.00 1.00 PROC C +ATOM 932 HB1 PRO 83 8.584 -11.792 16.126 1.00 1.00 PROC H +ATOM 933 HB2 PRO 83 10.161 -11.008 16.521 1.00 1.00 PROC H +ATOM 934 CG PRO 83 8.639 -9.695 15.571 1.00 1.00 PROC C +ATOM 935 HG1 PRO 83 9.194 -8.768 15.844 1.00 1.00 PROC H +ATOM 936 HG2 PRO 83 8.798 -9.892 14.499 1.00 1.00 PROC H +ATOM 937 C PRO 83 9.427 -9.562 18.562 1.00 1.00 PROC C +ATOM 938 O PRO 83 9.562 -8.386 18.232 1.00 1.00 PROC O +ATOM 939 N VAL 84 10.156 -10.126 19.532 1.00 1.00 PROC N +ATOM 940 HN VAL 84 9.998 -11.095 19.774 1.00 1.00 PROC H +ATOM 941 CA VAL 84 11.160 -9.390 20.279 1.00 1.00 PROC C +ATOM 942 HA VAL 84 11.161 -8.352 19.976 1.00 1.00 PROC H +ATOM 943 CB VAL 84 10.887 -9.442 21.785 1.00 1.00 PROC C +ATOM 944 HB VAL 84 11.674 -8.865 22.320 1.00 1.00 PROC H +ATOM 945 CG1 VAL 84 9.524 -8.781 22.077 1.00 1.00 PROC C +ATOM 946 HG11 VAL 84 8.696 -9.416 21.690 1.00 1.00 PROC H +ATOM 947 HG12 VAL 84 9.445 -7.786 21.594 1.00 1.00 PROC H +ATOM 948 HG13 VAL 84 9.372 -8.674 23.172 1.00 1.00 PROC H +ATOM 949 CG2 VAL 84 10.902 -10.891 22.309 1.00 1.00 PROC C +ATOM 950 HG21 VAL 84 11.806 -11.446 21.988 1.00 1.00 PROC H +ATOM 951 HG22 VAL 84 10.012 -11.438 21.936 1.00 1.00 PROC H +ATOM 952 HG23 VAL 84 10.854 -10.909 23.418 1.00 1.00 PROC H +ATOM 953 C VAL 84 12.559 -9.917 19.988 1.00 1.00 PROC C +ATOM 954 O VAL 84 13.571 -9.268 20.268 1.00 1.00 PROC O +ATOM 955 N THR 85 12.664 -11.115 19.375 1.00 1.00 PROC N +ATOM 956 HN THR 85 11.850 -11.659 19.134 1.00 1.00 PROC H +ATOM 957 CA THR 85 13.958 -11.731 19.100 1.00 1.00 PROC C +ATOM 958 HA THR 85 14.691 -11.310 19.771 1.00 1.00 PROC H +ATOM 959 CB THR 85 13.999 -13.249 19.264 1.00 1.00 PROC C +ATOM 960 HB THR 85 15.052 -13.599 19.190 1.00 1.00 PROC H +ATOM 961 OG1 THR 85 13.235 -13.952 18.291 1.00 1.00 PROC O +ATOM 962 HG1 THR 85 12.300 -13.669 18.439 1.00 1.00 PROC H +ATOM 963 CG2 THR 85 13.490 -13.657 20.645 1.00 1.00 PROC C +ATOM 964 HG21 THR 85 12.437 -13.341 20.796 1.00 1.00 PROC H +ATOM 965 HG22 THR 85 14.111 -13.200 21.435 1.00 1.00 PROC H +ATOM 966 HG23 THR 85 13.545 -14.760 20.748 1.00 1.00 PROC H +ATOM 967 C THR 85 14.442 -11.441 17.706 1.00 1.00 PROC C +ATOM 968 O THR 85 13.685 -11.116 16.802 1.00 1.00 PROC O +ATOM 969 N LEU 86 15.755 -11.583 17.473 1.00 1.00 PROC N +ATOM 970 HN LEU 86 16.353 -11.882 18.218 1.00 1.00 PROC H +ATOM 971 CA LEU 86 16.351 -11.403 16.169 1.00 1.00 PROC C +ATOM 972 HA LEU 86 16.198 -10.379 15.865 1.00 1.00 PROC H +ATOM 973 CB LEU 86 17.861 -11.710 16.270 1.00 1.00 PROC C +ATOM 974 HB1 LEU 86 18.006 -12.700 16.757 1.00 1.00 PROC H +ATOM 975 HB2 LEU 86 18.338 -10.946 16.922 1.00 1.00 PROC H +ATOM 976 CG LEU 86 18.615 -11.747 14.930 1.00 1.00 PROC C +ATOM 977 HG LEU 86 18.213 -12.556 14.273 1.00 1.00 PROC H +ATOM 978 CD1 LEU 86 18.492 -10.402 14.211 1.00 1.00 PROC C +ATOM 979 HD11 LEU 86 18.903 -9.586 14.841 1.00 1.00 PROC H +ATOM 980 HD12 LEU 86 17.427 -10.176 13.994 1.00 1.00 PROC H +ATOM 981 HD13 LEU 86 19.034 -10.426 13.243 1.00 1.00 PROC H +ATOM 982 CD2 LEU 86 20.080 -12.077 15.185 1.00 1.00 PROC C +ATOM 983 HD21 LEU 86 20.179 -13.064 15.689 1.00 1.00 PROC H +ATOM 984 HD22 LEU 86 20.491 -11.282 15.831 1.00 1.00 PROC H +ATOM 985 HD23 LEU 86 20.646 -12.104 14.230 1.00 1.00 PROC H +ATOM 986 C LEU 86 15.759 -12.285 15.082 1.00 1.00 PROC C +ATOM 987 O LEU 86 15.321 -11.811 14.035 1.00 1.00 PROC O +ATOM 988 N TRP 87 15.662 -13.597 15.329 1.00 1.00 PROC N +ATOM 989 HN TRP 87 16.021 -13.976 16.184 1.00 1.00 PROC H +ATOM 990 CA TRP 87 15.085 -14.523 14.389 1.00 1.00 PROC C +ATOM 991 HA TRP 87 15.496 -14.290 13.429 1.00 1.00 PROC H +ATOM 992 CB TRP 87 15.414 -15.981 14.763 1.00 1.00 PROC C +ATOM 993 HB1 TRP 87 14.928 -16.675 14.043 1.00 1.00 PROC H +ATOM 994 HB2 TRP 87 15.004 -16.176 15.779 1.00 1.00 PROC H +ATOM 995 CG TRP 87 16.884 -16.269 14.765 1.00 1.00 PROC C +ATOM 996 CD1 TRP 87 17.553 -17.007 15.708 1.00 1.00 PROC C +ATOM 997 HD1 TRP 87 17.094 -17.483 16.568 1.00 1.00 PROC H +ATOM 998 NE1 TRP 87 18.885 -17.040 15.397 1.00 1.00 PROC N +ATOM 999 HE1 TRP 87 19.585 -17.469 15.929 1.00 1.00 PROC H +ATOM 1000 CE2 TRP 87 19.121 -16.305 14.262 1.00 1.00 PROC C +ATOM 1001 CD2 TRP 87 17.877 -15.803 13.823 1.00 1.00 PROC C +ATOM 1002 CE3 TRP 87 17.834 -15.036 12.652 1.00 1.00 PROC C +ATOM 1003 HE3 TRP 87 16.926 -14.655 12.228 1.00 1.00 PROC H +ATOM 1004 CZ3 TRP 87 19.017 -14.755 11.973 1.00 1.00 PROC C +ATOM 1005 HZ3 TRP 87 18.979 -14.150 11.076 1.00 1.00 PROC H +ATOM 1006 CZ2 TRP 87 20.299 -16.050 13.563 1.00 1.00 PROC C +ATOM 1007 HZ2 TRP 87 21.250 -16.423 13.901 1.00 1.00 PROC H +ATOM 1008 CH2 TRP 87 20.233 -15.251 12.420 1.00 1.00 PROC C +ATOM 1009 HH2 TRP 87 21.135 -15.024 11.868 1.00 1.00 PROC H +ATOM 1010 C TRP 87 13.618 -14.332 14.161 1.00 1.00 PROC C +ATOM 1011 O TRP 87 13.131 -14.465 13.041 1.00 1.00 PROC O +ATOM 1012 N GLY 88 12.873 -13.954 15.212 1.00 1.00 PROC N +ATOM 1013 HN GLY 88 13.276 -13.814 16.123 1.00 1.00 PROC H +ATOM 1014 CA GLY 88 11.451 -13.696 15.075 1.00 1.00 PROC C +ATOM 1015 HA1 GLY 88 11.056 -13.508 16.060 1.00 1.00 PROC H +ATOM 1016 HA2 GLY 88 10.990 -14.543 14.585 1.00 1.00 PROC H +ATOM 1017 C GLY 88 11.208 -12.474 14.241 1.00 1.00 PROC C +ATOM 1018 O GLY 88 10.273 -12.399 13.448 1.00 1.00 PROC O +ATOM 1019 N ARG 89 12.083 -11.471 14.383 1.00 1.00 PROC N +ATOM 1020 HN ARG 89 12.846 -11.543 15.032 1.00 1.00 PROC H +ATOM 1021 CA ARG 89 12.046 -10.281 13.572 1.00 1.00 PROC C +ATOM 1022 HA ARG 89 11.023 -9.931 13.548 1.00 1.00 PROC H +ATOM 1023 CB ARG 89 12.909 -9.182 14.204 1.00 1.00 PROC C +ATOM 1024 HB1 ARG 89 13.009 -8.326 13.499 1.00 1.00 PROC H +ATOM 1025 HB2 ARG 89 13.927 -9.584 14.402 1.00 1.00 PROC H +ATOM 1026 CG ARG 89 12.281 -8.661 15.508 1.00 1.00 PROC C +ATOM 1027 HG1 ARG 89 11.986 -9.516 16.156 1.00 1.00 PROC H +ATOM 1028 HG2 ARG 89 11.350 -8.110 15.250 1.00 1.00 PROC H +ATOM 1029 CD ARG 89 13.244 -7.772 16.280 1.00 1.00 PROC C +ATOM 1030 HD1 ARG 89 13.643 -6.983 15.603 1.00 1.00 PROC H +ATOM 1031 HD2 ARG 89 14.075 -8.388 16.696 1.00 1.00 PROC H +ATOM 1032 NE ARG 89 12.496 -7.127 17.394 1.00 1.00 PROC N +ATOM 1033 HE ARG 89 11.502 -7.257 17.486 1.00 1.00 PROC H +ATOM 1034 CZ ARG 89 13.073 -6.339 18.284 1.00 1.00 PROC C +ATOM 1035 NH1 ARG 89 14.362 -6.067 18.237 1.00 1.00 PROC N +ATOM 1036 HH11 ARG 89 14.860 -6.460 17.480 1.00 1.00 PROC H +ATOM 1037 HH12 ARG 89 14.763 -5.625 19.034 1.00 1.00 PROC H +ATOM 1038 NH2 ARG 89 12.347 -5.828 19.246 1.00 1.00 PROC N +ATOM 1039 HH21 ARG 89 12.781 -5.237 19.924 1.00 1.00 PROC H +ATOM 1040 HH22 ARG 89 11.333 -5.917 19.223 1.00 1.00 PROC H +ATOM 1041 C ARG 89 12.421 -10.509 12.131 1.00 1.00 PROC C +ATOM 1042 O ARG 89 11.811 -9.957 11.221 1.00 1.00 PROC O +ATOM 1043 N CYS 90 13.417 -11.375 11.869 1.00 1.00 PROC N +ATOM 1044 HN CYS 90 13.927 -11.813 12.610 1.00 1.00 PROC H +ATOM 1045 CA CYS 90 13.746 -11.769 10.512 1.00 1.00 PROC C +ATOM 1046 HA CYS 90 13.935 -10.867 9.943 1.00 1.00 PROC H +ATOM 1047 CB CYS 90 14.988 -12.688 10.447 1.00 1.00 PROC C +ATOM 1048 HB1 CYS 90 15.088 -13.090 9.412 1.00 1.00 PROC H +ATOM 1049 HB2 CYS 90 14.829 -13.550 11.131 1.00 1.00 PROC H +ATOM 1050 SG CYS 90 16.522 -11.811 10.888 1.00 1.00 PROC S +ATOM 1051 HG1 CYS 90 16.311 -11.838 12.199 1.00 1.00 PROC H +ATOM 1052 C CYS 90 12.591 -12.469 9.833 1.00 1.00 PROC C +ATOM 1053 O CYS 90 12.266 -12.179 8.684 1.00 1.00 PROC O +ATOM 1054 N VAL 91 11.897 -13.367 10.569 1.00 1.00 PROC N +ATOM 1055 HN VAL 91 12.187 -13.587 11.502 1.00 1.00 PROC H +ATOM 1056 CA VAL 91 10.692 -14.025 10.090 1.00 1.00 PROC C +ATOM 1057 HA VAL 91 10.943 -14.554 9.181 1.00 1.00 PROC H +ATOM 1058 CB VAL 91 10.109 -15.004 11.111 1.00 1.00 PROC C +ATOM 1059 HB VAL 91 10.024 -14.504 12.103 1.00 1.00 PROC H +ATOM 1060 CG1 VAL 91 8.705 -15.482 10.682 1.00 1.00 PROC C +ATOM 1061 HG11 VAL 91 8.730 -15.852 9.635 1.00 1.00 PROC H +ATOM 1062 HG12 VAL 91 7.952 -14.669 10.755 1.00 1.00 PROC H +ATOM 1063 HG13 VAL 91 8.366 -16.311 11.340 1.00 1.00 PROC H +ATOM 1064 CG2 VAL 91 11.039 -16.220 11.263 1.00 1.00 PROC C +ATOM 1065 HG21 VAL 91 12.086 -15.908 11.444 1.00 1.00 PROC H +ATOM 1066 HG22 VAL 91 11.011 -16.847 10.347 1.00 1.00 PROC H +ATOM 1067 HG23 VAL 91 10.708 -16.840 12.125 1.00 1.00 PROC H +ATOM 1068 C VAL 91 9.631 -13.008 9.741 1.00 1.00 PROC C +ATOM 1069 O VAL 91 9.015 -13.063 8.676 1.00 1.00 PROC O +ATOM 1070 N ALA 92 9.440 -12.000 10.616 1.00 1.00 PROC N +ATOM 1071 HN ALA 92 9.963 -11.972 11.470 1.00 1.00 PROC H +ATOM 1072 CA ALA 92 8.496 -10.934 10.396 1.00 1.00 PROC C +ATOM 1073 HA ALA 92 7.515 -11.377 10.280 1.00 1.00 PROC H +ATOM 1074 CB ALA 92 8.493 -9.958 11.581 1.00 1.00 PROC C +ATOM 1075 HB1 ALA 92 9.431 -9.367 11.627 1.00 1.00 PROC H +ATOM 1076 HB2 ALA 92 8.394 -10.530 12.526 1.00 1.00 PROC H +ATOM 1077 HB3 ALA 92 7.632 -9.259 11.505 1.00 1.00 PROC H +ATOM 1078 C ALA 92 8.775 -10.168 9.130 1.00 1.00 PROC C +ATOM 1079 O ALA 92 7.868 -9.933 8.343 1.00 1.00 PROC O +ATOM 1080 N VAL 93 10.048 -9.839 8.844 1.00 1.00 PROC N +ATOM 1081 HN VAL 93 10.793 -10.097 9.461 1.00 1.00 PROC H +ATOM 1082 CA VAL 93 10.416 -9.153 7.618 1.00 1.00 PROC C +ATOM 1083 HA VAL 93 9.833 -8.244 7.578 1.00 1.00 PROC H +ATOM 1084 CB VAL 93 11.895 -8.778 7.571 1.00 1.00 PROC C +ATOM 1085 HB VAL 93 12.531 -9.686 7.692 1.00 1.00 PROC H +ATOM 1086 CG1 VAL 93 12.235 -8.107 6.226 1.00 1.00 PROC C +ATOM 1087 HG11 VAL 93 11.518 -7.282 6.021 1.00 1.00 PROC H +ATOM 1088 HG12 VAL 93 12.196 -8.834 5.388 1.00 1.00 PROC H +ATOM 1089 HG13 VAL 93 13.259 -7.680 6.263 1.00 1.00 PROC H +ATOM 1090 CG2 VAL 93 12.210 -7.800 8.716 1.00 1.00 PROC C +ATOM 1091 HG21 VAL 93 12.333 -8.331 9.676 1.00 1.00 PROC H +ATOM 1092 HG22 VAL 93 11.398 -7.052 8.831 1.00 1.00 PROC H +ATOM 1093 HG23 VAL 93 13.161 -7.267 8.507 1.00 1.00 PROC H +ATOM 1094 C VAL 93 10.038 -9.943 6.380 1.00 1.00 PROC C +ATOM 1095 O VAL 93 9.510 -9.397 5.410 1.00 1.00 PROC O +ATOM 1096 N VAL 94 10.252 -11.274 6.399 1.00 1.00 PROC N +ATOM 1097 HN VAL 94 10.631 -11.714 7.214 1.00 1.00 PROC H +ATOM 1098 CA VAL 94 9.853 -12.132 5.297 1.00 1.00 PROC C +ATOM 1099 HA VAL 94 10.308 -11.738 4.398 1.00 1.00 PROC H +ATOM 1100 CB VAL 94 10.307 -13.576 5.494 1.00 1.00 PROC C +ATOM 1101 HB VAL 94 9.878 -13.986 6.438 1.00 1.00 PROC H +ATOM 1102 CG1 VAL 94 9.852 -14.453 4.309 1.00 1.00 PROC C +ATOM 1103 HG11 VAL 94 10.147 -13.980 3.347 1.00 1.00 PROC H +ATOM 1104 HG12 VAL 94 8.751 -14.598 4.311 1.00 1.00 PROC H +ATOM 1105 HG13 VAL 94 10.334 -15.452 4.368 1.00 1.00 PROC H +ATOM 1106 CG2 VAL 94 11.842 -13.617 5.601 1.00 1.00 PROC C +ATOM 1107 HG21 VAL 94 12.202 -13.015 6.458 1.00 1.00 PROC H +ATOM 1108 HG22 VAL 94 12.303 -13.216 4.675 1.00 1.00 PROC H +ATOM 1109 HG23 VAL 94 12.183 -14.664 5.745 1.00 1.00 PROC H +ATOM 1110 C VAL 94 8.354 -12.099 5.072 1.00 1.00 PROC C +ATOM 1111 O VAL 94 7.879 -11.993 3.942 1.00 1.00 PROC O +ATOM 1112 N VAL 95 7.568 -12.152 6.165 1.00 1.00 PROC N +ATOM 1113 HN VAL 95 7.987 -12.220 7.072 1.00 1.00 PROC H +ATOM 1114 CA VAL 95 6.120 -12.062 6.116 1.00 1.00 PROC C +ATOM 1115 HA VAL 95 5.761 -12.840 5.457 1.00 1.00 PROC H +ATOM 1116 CB VAL 95 5.500 -12.256 7.497 1.00 1.00 PROC C +ATOM 1117 HB VAL 95 5.935 -11.527 8.221 1.00 1.00 PROC H +ATOM 1118 CG1 VAL 95 3.978 -12.042 7.435 1.00 1.00 PROC C +ATOM 1119 HG11 VAL 95 3.533 -12.658 6.625 1.00 1.00 PROC H +ATOM 1120 HG12 VAL 95 3.716 -10.976 7.266 1.00 1.00 PROC H +ATOM 1121 HG13 VAL 95 3.514 -12.354 8.393 1.00 1.00 PROC H +ATOM 1122 CG2 VAL 95 5.807 -13.677 8.001 1.00 1.00 PROC C +ATOM 1123 HG21 VAL 95 6.897 -13.855 8.079 1.00 1.00 PROC H +ATOM 1124 HG22 VAL 95 5.382 -14.434 7.310 1.00 1.00 PROC H +ATOM 1125 HG23 VAL 95 5.360 -13.829 9.007 1.00 1.00 PROC H +ATOM 1126 C VAL 95 5.640 -10.745 5.534 1.00 1.00 PROC C +ATOM 1127 O VAL 95 4.784 -10.709 4.648 1.00 1.00 PROC O +ATOM 1128 N MET 96 6.235 -9.623 5.992 1.00 1.00 PROC N +ATOM 1129 HN MET 96 6.940 -9.693 6.703 1.00 1.00 PROC H +ATOM 1130 CA MET 96 5.913 -8.297 5.504 1.00 1.00 PROC C +ATOM 1131 HA MET 96 4.864 -8.105 5.688 1.00 1.00 PROC H +ATOM 1132 CB MET 96 6.795 -7.221 6.196 1.00 1.00 PROC C +ATOM 1133 HB1 MET 96 6.555 -6.224 5.757 1.00 1.00 PROC H +ATOM 1134 HB2 MET 96 7.867 -7.441 5.986 1.00 1.00 PROC H +ATOM 1135 CG MET 96 6.613 -7.097 7.718 1.00 1.00 PROC C +ATOM 1136 HG1 MET 96 6.688 -8.090 8.179 1.00 1.00 PROC H +ATOM 1137 HG2 MET 96 5.572 -6.778 7.929 1.00 1.00 PROC H +ATOM 1138 SD MET 96 7.842 -5.985 8.485 1.00 1.00 PROC S +ATOM 1139 CE MET 96 7.424 -6.221 10.237 1.00 1.00 PROC C +ATOM 1140 HE1 MET 96 7.570 -7.277 10.543 1.00 1.00 PROC H +ATOM 1141 HE2 MET 96 6.366 -5.953 10.441 1.00 1.00 PROC H +ATOM 1142 HE3 MET 96 8.069 -5.589 10.886 1.00 1.00 PROC H +ATOM 1143 C MET 96 6.156 -8.148 4.016 1.00 1.00 PROC C +ATOM 1144 O MET 96 5.277 -7.738 3.260 1.00 1.00 PROC O +ATOM 1145 N VAL 97 7.365 -8.532 3.557 1.00 1.00 PROC N +ATOM 1146 HN VAL 97 8.065 -8.876 4.188 1.00 1.00 PROC H +ATOM 1147 CA VAL 97 7.739 -8.453 2.156 1.00 1.00 PROC C +ATOM 1148 HA VAL 97 7.575 -7.437 1.825 1.00 1.00 PROC H +ATOM 1149 CB VAL 97 9.199 -8.827 1.918 1.00 1.00 PROC C +ATOM 1150 HB VAL 97 9.406 -9.835 2.349 1.00 1.00 PROC H +ATOM 1151 CG1 VAL 97 9.508 -8.856 0.408 1.00 1.00 PROC C +ATOM 1152 HG11 VAL 97 9.156 -7.919 -0.074 1.00 1.00 PROC H +ATOM 1153 HG12 VAL 97 9.013 -9.714 -0.095 1.00 1.00 PROC H +ATOM 1154 HG13 VAL 97 10.601 -8.952 0.241 1.00 1.00 PROC H +ATOM 1155 CG2 VAL 97 10.114 -7.797 2.605 1.00 1.00 PROC C +ATOM 1156 HG21 VAL 97 9.938 -7.767 3.699 1.00 1.00 PROC H +ATOM 1157 HG22 VAL 97 9.938 -6.784 2.188 1.00 1.00 PROC H +ATOM 1158 HG23 VAL 97 11.176 -8.074 2.431 1.00 1.00 PROC H +ATOM 1159 C VAL 97 6.860 -9.313 1.287 1.00 1.00 PROC C +ATOM 1160 O VAL 97 6.410 -8.890 0.225 1.00 1.00 PROC O +ATOM 1161 N ALA 98 6.556 -10.546 1.736 1.00 1.00 PROC N +ATOM 1162 HN ALA 98 6.898 -10.857 2.627 1.00 1.00 PROC H +ATOM 1163 CA ALA 98 5.698 -11.447 1.003 1.00 1.00 PROC C +ATOM 1164 HA ALA 98 6.111 -11.560 0.008 1.00 1.00 PROC H +ATOM 1165 CB ALA 98 5.635 -12.817 1.695 1.00 1.00 PROC C +ATOM 1166 HB1 ALA 98 5.209 -12.725 2.718 1.00 1.00 PROC H +ATOM 1167 HB2 ALA 98 6.658 -13.241 1.784 1.00 1.00 PROC H +ATOM 1168 HB3 ALA 98 5.010 -13.531 1.114 1.00 1.00 PROC H +ATOM 1169 C ALA 98 4.295 -10.904 0.841 1.00 1.00 PROC C +ATOM 1170 O ALA 98 3.713 -10.960 -0.244 1.00 1.00 PROC O +ATOM 1171 N GLY 99 3.739 -10.320 1.925 1.00 1.00 PROC N +ATOM 1172 HN GLY 99 4.253 -10.261 2.789 1.00 1.00 PROC H +ATOM 1173 CA GLY 99 2.424 -9.711 1.875 1.00 1.00 PROC C +ATOM 1174 HA1 GLY 99 2.187 -9.365 2.864 1.00 1.00 PROC H +ATOM 1175 HA2 GLY 99 1.721 -10.439 1.496 1.00 1.00 PROC H +ATOM 1176 C GLY 99 2.384 -8.530 0.956 1.00 1.00 PROC C +ATOM 1177 O GLY 99 1.583 -8.495 0.023 1.00 1.00 PROC O +ATOM 1178 N ILE 100 3.312 -7.564 1.125 1.00 1.00 PROC N +ATOM 1179 HN ILE 100 4.002 -7.631 1.854 1.00 1.00 PROC H +ATOM 1180 CA ILE 100 3.351 -6.380 0.276 1.00 1.00 PROC C +ATOM 1181 HA ILE 100 2.401 -5.868 0.363 1.00 1.00 PROC H +ATOM 1182 CB ILE 100 4.471 -5.419 0.682 1.00 1.00 PROC C +ATOM 1183 HB ILE 100 5.445 -5.964 0.672 1.00 1.00 PROC H +ATOM 1184 CG2 ILE 100 4.551 -4.229 -0.306 1.00 1.00 PROC C +ATOM 1185 HG21 ILE 100 3.591 -3.668 -0.294 1.00 1.00 PROC H +ATOM 1186 HG22 ILE 100 4.758 -4.550 -1.344 1.00 1.00 PROC H +ATOM 1187 HG23 ILE 100 5.362 -3.538 -0.002 1.00 1.00 PROC H +ATOM 1188 CG1 ILE 100 4.227 -4.899 2.117 1.00 1.00 PROC C +ATOM 1189 HG11 ILE 100 4.039 -5.747 2.806 1.00 1.00 PROC H +ATOM 1190 HG12 ILE 100 3.297 -4.286 2.107 1.00 1.00 PROC H +ATOM 1191 CD ILE 100 5.383 -4.069 2.680 1.00 1.00 PROC C +ATOM 1192 HD1 ILE 100 5.562 -3.157 2.071 1.00 1.00 PROC H +ATOM 1193 HD2 ILE 100 6.324 -4.656 2.720 1.00 1.00 PROC H +ATOM 1194 HD3 ILE 100 5.125 -3.730 3.706 1.00 1.00 PROC H +ATOM 1195 C ILE 100 3.515 -6.744 -1.186 1.00 1.00 PROC C +ATOM 1196 O ILE 100 2.767 -6.285 -2.045 1.00 1.00 PROC O +ATOM 1197 N THR 101 4.458 -7.645 -1.507 1.00 1.00 PROC N +ATOM 1198 HN THR 101 5.067 -8.036 -0.811 1.00 1.00 PROC H +ATOM 1199 CA THR 101 4.672 -8.096 -2.872 1.00 1.00 PROC C +ATOM 1200 HA THR 101 4.868 -7.226 -3.485 1.00 1.00 PROC H +ATOM 1201 CB THR 101 5.853 -9.054 -2.950 1.00 1.00 PROC C +ATOM 1202 HB THR 101 5.687 -9.937 -2.287 1.00 1.00 PROC H +ATOM 1203 OG1 THR 101 7.046 -8.412 -2.522 1.00 1.00 PROC O +ATOM 1204 HG1 THR 101 6.945 -7.485 -2.745 1.00 1.00 PROC H +ATOM 1205 CG2 THR 101 6.087 -9.520 -4.389 1.00 1.00 PROC C +ATOM 1206 HG21 THR 101 6.132 -8.645 -5.073 1.00 1.00 PROC H +ATOM 1207 HG22 THR 101 5.273 -10.194 -4.728 1.00 1.00 PROC H +ATOM 1208 HG23 THR 101 7.046 -10.074 -4.460 1.00 1.00 PROC H +ATOM 1209 C THR 101 3.459 -8.765 -3.483 1.00 1.00 PROC C +ATOM 1210 O THR 101 3.077 -8.511 -4.623 1.00 1.00 PROC O +ATOM 1211 N SER 102 2.792 -9.642 -2.713 1.00 1.00 PROC N +ATOM 1212 HN SER 102 3.085 -9.816 -1.772 1.00 1.00 PROC H +ATOM 1213 CA SER 102 1.615 -10.351 -3.180 1.00 1.00 PROC C +ATOM 1214 HA SER 102 1.869 -10.826 -4.118 1.00 1.00 PROC H +ATOM 1215 CB SER 102 1.162 -11.426 -2.176 1.00 1.00 PROC C +ATOM 1216 HB1 SER 102 0.229 -11.934 -2.512 1.00 1.00 PROC H +ATOM 1217 HB2 SER 102 0.980 -10.970 -1.176 1.00 1.00 PROC H +ATOM 1218 OG SER 102 2.187 -12.402 -2.052 1.00 1.00 PROC O +ATOM 1219 HG1 SER 102 2.878 -11.997 -1.501 1.00 1.00 PROC H +ATOM 1220 C SER 102 0.438 -9.468 -3.475 1.00 1.00 PROC C +ATOM 1221 O SER 102 -0.169 -9.558 -4.538 1.00 1.00 PROC O +ATOM 1222 N PHE 103 0.101 -8.535 -2.562 1.00 1.00 PROC N +ATOM 1223 HN PHE 103 0.585 -8.470 -1.682 1.00 1.00 PROC H +ATOM 1224 CA PHE 103 -0.982 -7.596 -2.802 1.00 1.00 PROC C +ATOM 1225 HA PHE 103 -1.838 -8.159 -3.157 1.00 1.00 PROC H +ATOM 1226 CB PHE 103 -1.370 -6.798 -1.534 1.00 1.00 PROC C +ATOM 1227 HB1 PHE 103 -2.106 -6.002 -1.782 1.00 1.00 PROC H +ATOM 1228 HB2 PHE 103 -0.461 -6.318 -1.106 1.00 1.00 PROC H +ATOM 1229 CG PHE 103 -1.997 -7.686 -0.491 1.00 1.00 PROC C +ATOM 1230 CD1 PHE 103 -1.300 -8.011 0.680 1.00 1.00 PROC C +ATOM 1231 HD1 PHE 103 -0.319 -7.609 0.834 1.00 1.00 PROC H +ATOM 1232 CE1 PHE 103 -1.867 -8.806 1.678 1.00 1.00 PROC C +ATOM 1233 HE1 PHE 103 -1.286 -9.064 2.554 1.00 1.00 PROC H +ATOM 1234 CZ PHE 103 -3.190 -9.237 1.541 1.00 1.00 PROC C +ATOM 1235 HZ PHE 103 -3.643 -9.826 2.324 1.00 1.00 PROC H +ATOM 1236 CD2 PHE 103 -3.329 -8.116 -0.611 1.00 1.00 PROC C +ATOM 1237 HD2 PHE 103 -3.908 -7.833 -1.476 1.00 1.00 PROC H +ATOM 1238 CE2 PHE 103 -3.925 -8.882 0.401 1.00 1.00 PROC C +ATOM 1239 HE2 PHE 103 -4.955 -9.192 0.305 1.00 1.00 PROC H +ATOM 1240 C PHE 103 -0.654 -6.610 -3.903 1.00 1.00 PROC C +ATOM 1241 O PHE 103 -1.531 -6.187 -4.663 1.00 1.00 PROC O +ATOM 1242 N GLY 104 0.640 -6.262 -4.037 1.00 1.00 PROC N +ATOM 1243 HN GLY 104 1.334 -6.618 -3.405 1.00 1.00 PROC H +ATOM 1244 CA GLY 104 1.114 -5.371 -5.076 1.00 1.00 PROC C +ATOM 1245 HA1 GLY 104 2.153 -5.178 -4.874 1.00 1.00 PROC H +ATOM 1246 HA2 GLY 104 0.519 -4.470 -5.066 1.00 1.00 PROC H +ATOM 1247 C GLY 104 0.999 -6.007 -6.429 1.00 1.00 PROC C +ATOM 1248 O GLY 104 0.672 -5.375 -7.431 1.00 1.00 PROC O +ATOM 1249 N LEU 105 1.236 -7.325 -6.505 1.00 1.00 PROC N +ATOM 1250 HN LEU 105 1.562 -7.832 -5.700 1.00 1.00 PROC H +ATOM 1251 CA LEU 105 1.094 -8.070 -7.730 1.00 1.00 PROC C +ATOM 1252 HA LEU 105 1.627 -7.536 -8.505 1.00 1.00 PROC H +ATOM 1253 CB LEU 105 1.717 -9.467 -7.575 1.00 1.00 PROC C +ATOM 1254 HB1 LEU 105 1.156 -10.064 -6.825 1.00 1.00 PROC H +ATOM 1255 HB2 LEU 105 2.747 -9.326 -7.175 1.00 1.00 PROC H +ATOM 1256 CG LEU 105 1.818 -10.251 -8.893 1.00 1.00 PROC C +ATOM 1257 HG LEU 105 1.938 -9.526 -9.730 1.00 1.00 PROC H +ATOM 1258 CD1 LEU 105 3.059 -11.157 -8.887 1.00 1.00 PROC C +ATOM 1259 HD11 LEU 105 3.004 -11.873 -8.040 1.00 1.00 PROC H +ATOM 1260 HD12 LEU 105 3.977 -10.542 -8.773 1.00 1.00 PROC H +ATOM 1261 HD13 LEU 105 3.132 -11.729 -9.834 1.00 1.00 PROC H +ATOM 1262 CD2 LEU 105 0.550 -11.069 -9.132 1.00 1.00 PROC C +ATOM 1263 HD21 LEU 105 -0.326 -10.434 -9.364 1.00 1.00 PROC H +ATOM 1264 HD22 LEU 105 0.325 -11.647 -8.212 1.00 1.00 PROC H +ATOM 1265 HD23 LEU 105 0.680 -11.767 -9.980 1.00 1.00 PROC H +ATOM 1266 C LEU 105 -0.347 -8.140 -8.178 1.00 1.00 PROC C +ATOM 1267 O LEU 105 -0.656 -8.055 -9.366 1.00 1.00 PROC O +ATOM 1268 N VAL 106 -1.295 -8.252 -7.224 1.00 1.00 PROC N +ATOM 1269 HN VAL 106 -1.020 -8.291 -6.265 1.00 1.00 PROC H +ATOM 1270 CA VAL 106 -2.714 -8.242 -7.534 1.00 1.00 PROC C +ATOM 1271 HA VAL 106 -2.892 -9.013 -8.273 1.00 1.00 PROC H +ATOM 1272 CB VAL 106 -3.596 -8.497 -6.319 1.00 1.00 PROC C +ATOM 1273 HB VAL 106 -3.365 -7.761 -5.516 1.00 1.00 PROC H +ATOM 1274 CG1 VAL 106 -5.082 -8.371 -6.705 1.00 1.00 PROC C +ATOM 1275 HG11 VAL 106 -5.299 -8.990 -7.604 1.00 1.00 PROC H +ATOM 1276 HG12 VAL 106 -5.364 -7.318 -6.925 1.00 1.00 PROC H +ATOM 1277 HG13 VAL 106 -5.725 -8.730 -5.874 1.00 1.00 PROC H +ATOM 1278 CG2 VAL 106 -3.319 -9.907 -5.780 1.00 1.00 PROC C +ATOM 1279 HG21 VAL 106 -2.260 -10.025 -5.480 1.00 1.00 PROC H +ATOM 1280 HG22 VAL 106 -3.543 -10.674 -6.551 1.00 1.00 PROC H +ATOM 1281 HG23 VAL 106 -3.955 -10.107 -4.891 1.00 1.00 PROC H +ATOM 1282 C VAL 106 -3.103 -6.927 -8.163 1.00 1.00 PROC C +ATOM 1283 O VAL 106 -3.768 -6.876 -9.194 1.00 1.00 PROC O +ATOM 1284 N THR 107 -2.600 -5.815 -7.594 1.00 1.00 PROC N +ATOM 1285 HN THR 107 -2.013 -5.901 -6.791 1.00 1.00 PROC H +ATOM 1286 CA THR 107 -2.816 -4.478 -8.128 1.00 1.00 PROC C +ATOM 1287 HA THR 107 -3.882 -4.290 -8.150 1.00 1.00 PROC H +ATOM 1288 CB THR 107 -2.116 -3.413 -7.300 1.00 1.00 PROC C +ATOM 1289 HB THR 107 -1.028 -3.638 -7.189 1.00 1.00 PROC H +ATOM 1290 OG1 THR 107 -2.705 -3.351 -6.014 1.00 1.00 PROC O +ATOM 1291 HG1 THR 107 -3.226 -4.153 -5.915 1.00 1.00 PROC H +ATOM 1292 CG2 THR 107 -2.269 -2.017 -7.918 1.00 1.00 PROC C +ATOM 1293 HG21 THR 107 -3.340 -1.824 -8.131 1.00 1.00 PROC H +ATOM 1294 HG22 THR 107 -1.685 -1.917 -8.856 1.00 1.00 PROC H +ATOM 1295 HG23 THR 107 -1.915 -1.244 -7.202 1.00 1.00 PROC H +ATOM 1296 C THR 107 -2.309 -4.345 -9.538 1.00 1.00 PROC C +ATOM 1297 O THR 107 -2.985 -3.817 -10.422 1.00 1.00 PROC O +ATOM 1298 N ALA 108 -1.100 -4.872 -9.796 1.00 1.00 PROC N +ATOM 1299 HN ALA 108 -0.556 -5.304 -9.074 1.00 1.00 PROC H +ATOM 1300 CA ALA 108 -0.499 -4.890 -11.105 1.00 1.00 PROC C +ATOM 1301 HA ALA 108 -0.478 -3.872 -11.473 1.00 1.00 PROC H +ATOM 1302 CB ALA 108 0.933 -5.445 -11.009 1.00 1.00 PROC C +ATOM 1303 HB1 ALA 108 0.951 -6.426 -10.492 1.00 1.00 PROC H +ATOM 1304 HB2 ALA 108 1.585 -4.736 -10.458 1.00 1.00 PROC H +ATOM 1305 HB3 ALA 108 1.355 -5.592 -12.023 1.00 1.00 PROC H +ATOM 1306 C ALA 108 -1.297 -5.688 -12.114 1.00 1.00 PROC C +ATOM 1307 O ALA 108 -1.417 -5.303 -13.273 1.00 1.00 PROC O +ATOM 1308 N ALA 109 -1.874 -6.828 -11.694 1.00 1.00 PROC N +ATOM 1309 HN ALA 109 -1.774 -7.131 -10.747 1.00 1.00 PROC H +ATOM 1310 CA ALA 109 -2.744 -7.622 -12.522 1.00 1.00 PROC C +ATOM 1311 HA ALA 109 -2.224 -7.798 -13.453 1.00 1.00 PROC H +ATOM 1312 CB ALA 109 -3.063 -8.958 -11.829 1.00 1.00 PROC C +ATOM 1313 HB1 ALA 109 -3.622 -8.797 -10.885 1.00 1.00 PROC H +ATOM 1314 HB2 ALA 109 -2.118 -9.492 -11.596 1.00 1.00 PROC H +ATOM 1315 HB3 ALA 109 -3.674 -9.603 -12.503 1.00 1.00 PROC H +ATOM 1316 C ALA 109 -4.027 -6.905 -12.876 1.00 1.00 PROC C +ATOM 1317 O ALA 109 -4.484 -6.942 -14.018 1.00 1.00 PROC O +ATOM 1318 N LEU 110 -4.631 -6.191 -11.903 1.00 1.00 PROC N +ATOM 1319 HN LEU 110 -4.247 -6.166 -10.977 1.00 1.00 PROC H +ATOM 1320 CA LEU 110 -5.814 -5.401 -12.143 1.00 1.00 PROC C +ATOM 1321 HA LEU 110 -6.554 -6.051 -12.591 1.00 1.00 PROC H +ATOM 1322 CB LEU 110 -6.353 -4.796 -10.831 1.00 1.00 PROC C +ATOM 1323 HB1 LEU 110 -7.216 -4.128 -11.061 1.00 1.00 PROC H +ATOM 1324 HB2 LEU 110 -5.557 -4.182 -10.355 1.00 1.00 PROC H +ATOM 1325 CG LEU 110 -6.853 -5.833 -9.811 1.00 1.00 PROC C +ATOM 1326 HG LEU 110 -6.040 -6.553 -9.567 1.00 1.00 PROC H +ATOM 1327 CD1 LEU 110 -7.253 -5.123 -8.520 1.00 1.00 PROC C +ATOM 1328 HD11 LEU 110 -8.074 -4.402 -8.715 1.00 1.00 PROC H +ATOM 1329 HD12 LEU 110 -6.387 -4.555 -8.120 1.00 1.00 PROC H +ATOM 1330 HD13 LEU 110 -7.585 -5.850 -7.749 1.00 1.00 PROC H +ATOM 1331 CD2 LEU 110 -8.029 -6.636 -10.372 1.00 1.00 PROC C +ATOM 1332 HD21 LEU 110 -7.676 -7.304 -11.185 1.00 1.00 PROC H +ATOM 1333 HD22 LEU 110 -8.796 -5.947 -10.783 1.00 1.00 PROC H +ATOM 1334 HD23 LEU 110 -8.483 -7.260 -9.574 1.00 1.00 PROC H +ATOM 1335 C LEU 110 -5.575 -4.282 -13.130 1.00 1.00 PROC C +ATOM 1336 O LEU 110 -6.388 -4.022 -14.016 1.00 1.00 PROC O +ATOM 1337 N ALA 111 -4.422 -3.597 -13.013 1.00 1.00 PROC N +ATOM 1338 HN ALA 111 -3.771 -3.835 -12.290 1.00 1.00 PROC H +ATOM 1339 CA ALA 111 -4.039 -2.553 -13.934 1.00 1.00 PROC C +ATOM 1340 HA ALA 111 -4.826 -1.811 -13.953 1.00 1.00 PROC H +ATOM 1341 CB ALA 111 -2.715 -1.909 -13.491 1.00 1.00 PROC C +ATOM 1342 HB1 ALA 111 -1.889 -2.652 -13.489 1.00 1.00 PROC H +ATOM 1343 HB2 ALA 111 -2.821 -1.495 -12.466 1.00 1.00 PROC H +ATOM 1344 HB3 ALA 111 -2.451 -1.071 -14.172 1.00 1.00 PROC H +ATOM 1345 C ALA 111 -3.904 -3.072 -15.346 1.00 1.00 PROC C +ATOM 1346 O ALA 111 -4.417 -2.487 -16.294 1.00 1.00 PROC O +ATOM 1347 N THR 112 -3.275 -4.246 -15.512 1.00 1.00 PROC N +ATOM 1348 HN THR 112 -2.841 -4.713 -14.737 1.00 1.00 PROC H +ATOM 1349 CA THR 112 -3.121 -4.891 -16.805 1.00 1.00 PROC C +ATOM 1350 HA THR 112 -2.604 -4.192 -17.450 1.00 1.00 PROC H +ATOM 1351 CB THR 112 -2.292 -6.147 -16.703 1.00 1.00 PROC C +ATOM 1352 HB THR 112 -2.751 -6.884 -15.998 1.00 1.00 PROC H +ATOM 1353 OG1 THR 112 -1.031 -5.740 -16.221 1.00 1.00 PROC O +ATOM 1354 HG1 THR 112 -0.386 -6.343 -16.589 1.00 1.00 PROC H +ATOM 1355 CG2 THR 112 -2.059 -6.794 -18.075 1.00 1.00 PROC C +ATOM 1356 HG21 THR 112 -1.679 -6.032 -18.788 1.00 1.00 PROC H +ATOM 1357 HG22 THR 112 -3.002 -7.229 -18.469 1.00 1.00 PROC H +ATOM 1358 HG23 THR 112 -1.314 -7.615 -18.003 1.00 1.00 PROC H +ATOM 1359 C THR 112 -4.436 -5.216 -17.460 1.00 1.00 PROC C +ATOM 1360 O THR 112 -4.631 -5.018 -18.661 1.00 1.00 PROC O +ATOM 1361 N TRP 113 -5.397 -5.695 -16.659 1.00 1.00 PROC N +ATOM 1362 HN TRP 113 -5.201 -5.859 -15.691 1.00 1.00 PROC H +ATOM 1363 CA TRP 113 -6.749 -5.954 -17.098 1.00 1.00 PROC C +ATOM 1364 HA TRP 113 -6.694 -6.660 -17.911 1.00 1.00 PROC H +ATOM 1365 CB TRP 113 -7.552 -6.580 -15.931 1.00 1.00 PROC C +ATOM 1366 HB1 TRP 113 -7.526 -5.892 -15.061 1.00 1.00 PROC H +ATOM 1367 HB2 TRP 113 -7.040 -7.513 -15.611 1.00 1.00 PROC H +ATOM 1368 CG TRP 113 -8.984 -6.892 -16.216 1.00 1.00 PROC C +ATOM 1369 CD1 TRP 113 -9.488 -7.453 -17.360 1.00 1.00 PROC C +ATOM 1370 HD1 TRP 113 -8.901 -7.693 -18.231 1.00 1.00 PROC H +ATOM 1371 NE1 TRP 113 -10.828 -7.675 -17.211 1.00 1.00 PROC N +ATOM 1372 HE1 TRP 113 -11.444 -8.052 -17.865 1.00 1.00 PROC H +ATOM 1373 CE2 TRP 113 -11.213 -7.252 -15.974 1.00 1.00 PROC C +ATOM 1374 CD2 TRP 113 -10.088 -6.713 -15.323 1.00 1.00 PROC C +ATOM 1375 CE3 TRP 113 -10.226 -6.180 -14.035 1.00 1.00 PROC C +ATOM 1376 HE3 TRP 113 -9.376 -5.785 -13.504 1.00 1.00 PROC H +ATOM 1377 CZ3 TRP 113 -11.499 -6.132 -13.460 1.00 1.00 PROC C +ATOM 1378 HZ3 TRP 113 -11.637 -5.717 -12.471 1.00 1.00 PROC H +ATOM 1379 CZ2 TRP 113 -12.422 -7.335 -15.320 1.00 1.00 PROC C +ATOM 1380 HZ2 TRP 113 -13.273 -7.826 -15.741 1.00 1.00 PROC H +ATOM 1381 CH2 TRP 113 -12.591 -6.652 -14.127 1.00 1.00 PROC C +ATOM 1382 HH2 TRP 113 -13.584 -6.569 -13.709 1.00 1.00 PROC H +ATOM 1383 C TRP 113 -7.475 -4.717 -17.614 1.00 1.00 PROC C +ATOM 1384 O TRP 113 -8.040 -4.697 -18.710 1.00 1.00 PROC O +ATOM 1385 N PHE 114 -7.413 -3.615 -16.844 1.00 1.00 PROC N +ATOM 1386 HN PHE 114 -6.967 -3.616 -15.945 1.00 1.00 PROC H +ATOM 1387 CA PHE 114 -7.993 -2.359 -17.253 1.00 1.00 PROC C +ATOM 1388 HA PHE 114 -9.021 -2.547 -17.529 1.00 1.00 PROC H +ATOM 1389 CB PHE 114 -7.914 -1.293 -16.139 1.00 1.00 PROC C +ATOM 1390 HB1 PHE 114 -8.344 -0.340 -16.517 1.00 1.00 PROC H +ATOM 1391 HB2 PHE 114 -6.853 -1.149 -15.847 1.00 1.00 PROC H +ATOM 1392 CG PHE 114 -8.672 -1.650 -14.894 1.00 1.00 PROC C +ATOM 1393 CD1 PHE 114 -9.797 -2.489 -14.921 1.00 1.00 PROC C +ATOM 1394 HD1 PHE 114 -10.119 -2.951 -15.840 1.00 1.00 PROC H +ATOM 1395 CE1 PHE 114 -10.519 -2.748 -13.755 1.00 1.00 PROC C +ATOM 1396 HE1 PHE 114 -11.376 -3.403 -13.793 1.00 1.00 PROC H +ATOM 1397 CZ PHE 114 -10.132 -2.165 -12.548 1.00 1.00 PROC C +ATOM 1398 HZ PHE 114 -10.697 -2.371 -11.655 1.00 1.00 PROC H +ATOM 1399 CD2 PHE 114 -8.292 -1.066 -13.672 1.00 1.00 PROC C +ATOM 1400 HD2 PHE 114 -7.444 -0.397 -13.647 1.00 1.00 PROC H +ATOM 1401 CE2 PHE 114 -9.018 -1.318 -12.503 1.00 1.00 PROC C +ATOM 1402 HE2 PHE 114 -8.721 -0.863 -11.570 1.00 1.00 PROC H +ATOM 1403 C PHE 114 -7.345 -1.785 -18.487 1.00 1.00 PROC C +ATOM 1404 O PHE 114 -8.023 -1.258 -19.371 1.00 1.00 PROC O +ATOM 1405 N VAL 115 -6.003 -1.876 -18.571 1.00 1.00 PROC N +ATOM 1406 HN VAL 115 -5.474 -2.294 -17.824 1.00 1.00 PROC H +ATOM 1407 CA VAL 115 -5.264 -1.437 -19.738 1.00 1.00 PROC C +ATOM 1408 HA VAL 115 -5.491 -0.396 -19.912 1.00 1.00 PROC H +ATOM 1409 CB VAL 115 -3.754 -1.607 -19.565 1.00 1.00 PROC C +ATOM 1410 HB VAL 115 -3.529 -2.637 -19.200 1.00 1.00 PROC H +ATOM 1411 CG1 VAL 115 -3.009 -1.370 -20.897 1.00 1.00 PROC C +ATOM 1412 HG11 VAL 115 -3.335 -0.405 -21.344 1.00 1.00 PROC H +ATOM 1413 HG12 VAL 115 -3.196 -2.184 -21.628 1.00 1.00 PROC H +ATOM 1414 HG13 VAL 115 -1.914 -1.311 -20.720 1.00 1.00 PROC H +ATOM 1415 CG2 VAL 115 -3.249 -0.594 -18.522 1.00 1.00 PROC C +ATOM 1416 HG21 VAL 115 -3.855 -0.619 -17.595 1.00 1.00 PROC H +ATOM 1417 HG22 VAL 115 -3.300 0.436 -18.930 1.00 1.00 PROC H +ATOM 1418 HG23 VAL 115 -2.195 -0.822 -18.256 1.00 1.00 PROC H +ATOM 1419 C VAL 115 -5.716 -2.192 -20.959 1.00 1.00 PROC C +ATOM 1420 O VAL 115 -6.048 -1.605 -21.985 1.00 1.00 PROC O +ATOM 1421 N GLY 116 -5.832 -3.531 -20.866 1.00 1.00 PROC N +ATOM 1422 HN GLY 116 -5.616 -4.003 -20.004 1.00 1.00 PROC H +ATOM 1423 CA GLY 116 -6.259 -4.336 -21.983 1.00 1.00 PROC C +ATOM 1424 HA1 GLY 116 -6.257 -5.352 -21.633 1.00 1.00 PROC H +ATOM 1425 HA2 GLY 116 -5.589 -4.151 -22.811 1.00 1.00 PROC H +ATOM 1426 C GLY 116 -7.641 -4.011 -22.452 1.00 1.00 PROC C +ATOM 1427 O GLY 116 -7.852 -3.863 -23.653 1.00 1.00 PROC O +ATOM 1428 N ARG 117 -8.576 -3.863 -21.502 1.00 1.00 PROC N +ATOM 1429 HN ARG 117 -8.324 -3.933 -20.528 1.00 1.00 PROC H +ATOM 1430 CA ARG 117 -9.934 -3.440 -21.808 1.00 1.00 PROC C +ATOM 1431 HA ARG 117 -10.345 -4.149 -22.518 1.00 1.00 PROC H +ATOM 1432 CB ARG 117 -10.793 -3.464 -20.539 1.00 1.00 PROC C +ATOM 1433 HB1 ARG 117 -11.530 -2.629 -20.490 1.00 1.00 PROC H +ATOM 1434 HB2 ARG 117 -10.132 -3.349 -19.648 1.00 1.00 PROC H +ATOM 1435 CG ARG 117 -11.517 -4.810 -20.458 1.00 1.00 PROC C +ATOM 1436 HG1 ARG 117 -10.740 -5.579 -20.336 1.00 1.00 PROC H +ATOM 1437 HG2 ARG 117 -12.186 -4.958 -21.338 1.00 1.00 PROC H +ATOM 1438 CD ARG 117 -12.303 -4.905 -19.214 1.00 1.00 PROC C +ATOM 1439 HD1 ARG 117 -13.033 -4.071 -19.395 1.00 1.00 PROC H +ATOM 1440 HD2 ARG 117 -11.557 -4.831 -18.391 1.00 1.00 PROC H +ATOM 1441 NE ARG 117 -13.027 -6.156 -18.956 1.00 1.00 PROC N +ATOM 1442 HE ARG 117 -13.003 -6.907 -19.616 1.00 1.00 PROC H +ATOM 1443 CZ ARG 117 -13.791 -6.453 -17.925 1.00 1.00 PROC C +ATOM 1444 NH1 ARG 117 -14.258 -7.672 -17.881 1.00 1.00 PROC N +ATOM 1445 HH11 ARG 117 -14.326 -8.127 -18.772 1.00 1.00 PROC H +ATOM 1446 HH12 ARG 117 -15.057 -7.737 -17.271 1.00 1.00 PROC H +ATOM 1447 NH2 ARG 117 -14.141 -5.750 -16.891 1.00 1.00 PROC N +ATOM 1448 HH21 ARG 117 -15.100 -5.882 -16.579 1.00 1.00 PROC H +ATOM 1449 HH22 ARG 117 -13.541 -5.037 -16.549 1.00 1.00 PROC H +ATOM 1450 C ARG 117 -10.103 -2.082 -22.442 1.00 1.00 PROC C +ATOM 1451 O ARG 117 -10.919 -1.854 -23.339 1.00 1.00 PROC O +ATOM 1452 N GLU 118 -9.347 -1.095 -21.948 1.00 1.00 PROC N +ATOM 1453 HN GLU 118 -8.690 -1.246 -21.210 1.00 1.00 PROC H +ATOM 1454 CA GLU 118 -9.354 0.241 -22.500 1.00 1.00 PROC C +ATOM 1455 HA GLU 118 -10.380 0.572 -22.547 1.00 1.00 PROC H +ATOM 1456 CB GLU 118 -8.542 1.215 -21.624 1.00 1.00 PROC C +ATOM 1457 HB1 GLU 118 -7.477 0.888 -21.629 1.00 1.00 PROC H +ATOM 1458 HB2 GLU 118 -8.907 1.141 -20.579 1.00 1.00 PROC H +ATOM 1459 CG GLU 118 -8.603 2.696 -22.082 1.00 1.00 PROC C +ATOM 1460 HG1 GLU 118 -8.196 2.792 -23.109 1.00 1.00 PROC H +ATOM 1461 HG2 GLU 118 -7.983 3.314 -21.404 1.00 1.00 PROC H +ATOM 1462 CD GLU 118 -9.999 3.328 -22.086 1.00 1.00 PROC C +ATOM 1463 OE1 GLU 118 -10.971 2.710 -21.565 1.00 1.00 PROC O +ATOM 1464 OE2 GLU 118 -10.094 4.457 -22.641 1.00 1.00 PROC O +ATOM 1465 C GLU 118 -8.846 0.285 -23.917 1.00 1.00 PROC C +ATOM 1466 O GLU 118 -9.411 0.962 -24.769 1.00 1.00 PROC O +ATOM 1467 N GLN 119 -7.789 -0.486 -24.237 1.00 1.00 PROC N +ATOM 1468 HN GLN 119 -7.332 -1.019 -23.526 1.00 1.00 PROC H +ATOM 1469 CA GLN 119 -7.280 -0.582 -25.599 1.00 1.00 PROC C +ATOM 1470 HA GLN 119 -6.987 0.406 -25.929 1.00 1.00 PROC H +ATOM 1471 CB GLN 119 -6.076 -1.555 -25.683 1.00 1.00 PROC C +ATOM 1472 HB1 GLN 119 -5.783 -1.690 -26.754 1.00 1.00 PROC H +ATOM 1473 HB2 GLN 119 -6.372 -2.549 -25.283 1.00 1.00 PROC H +ATOM 1474 CG GLN 119 -4.819 -1.054 -24.944 1.00 1.00 PROC C +ATOM 1475 HG1 GLN 119 -3.969 -1.740 -25.125 1.00 1.00 PROC H +ATOM 1476 HG2 GLN 119 -5.017 -1.043 -23.864 1.00 1.00 PROC H +ATOM 1477 CD GLN 119 -4.413 0.353 -25.374 1.00 1.00 PROC C +ATOM 1478 OE1 GLN 119 -4.037 0.640 -26.512 1.00 1.00 PROC O +ATOM 1479 NE2 GLN 119 -4.481 1.306 -24.419 1.00 1.00 PROC N +ATOM 1480 HE21 GLN 119 -4.223 2.227 -24.686 1.00 1.00 PROC H +ATOM 1481 HE22 GLN 119 -4.850 1.097 -23.507 1.00 1.00 PROC H +ATOM 1482 C GLN 119 -8.337 -1.057 -26.567 1.00 1.00 PROC C +ATOM 1483 O GLN 119 -8.545 -0.468 -27.623 1.00 1.00 PROC O +ATOM 1484 N GLU 120 -9.097 -2.092 -26.163 1.00 1.00 PROC N +ATOM 1485 HN GLU 120 -8.919 -2.514 -25.279 1.00 1.00 PROC H +ATOM 1486 CA GLU 120 -10.216 -2.618 -26.913 1.00 1.00 PROC C +ATOM 1487 HA GLU 120 -9.845 -2.936 -27.879 1.00 1.00 PROC H +ATOM 1488 CB GLU 120 -10.855 -3.793 -26.153 1.00 1.00 PROC C +ATOM 1489 HB1 GLU 120 -11.798 -4.094 -26.667 1.00 1.00 PROC H +ATOM 1490 HB2 GLU 120 -11.117 -3.485 -25.117 1.00 1.00 PROC H +ATOM 1491 CG GLU 120 -9.937 -5.024 -26.094 1.00 1.00 PROC C +ATOM 1492 HG1 GLU 120 -8.978 -4.758 -25.612 1.00 1.00 PROC H +ATOM 1493 HG2 GLU 120 -9.725 -5.374 -27.123 1.00 1.00 PROC H +ATOM 1494 CD GLU 120 -10.559 -6.167 -25.307 1.00 1.00 PROC C +ATOM 1495 OE1 GLU 120 -11.743 -6.509 -25.566 1.00 1.00 PROC O +ATOM 1496 OE2 GLU 120 -9.852 -6.661 -24.379 1.00 1.00 PROC O +ATOM 1497 C GLU 120 -11.328 -1.626 -27.153 1.00 1.00 PROC C +ATOM 1498 O GLU 120 -11.806 -1.441 -28.270 1.00 1.00 PROC O +ATOM 1499 N ARG 121 -11.723 -0.889 -26.095 1.00 1.00 PROC N +ATOM 1500 HN ARG 121 -11.342 -1.116 -25.194 1.00 1.00 PROC H +ATOM 1501 CA ARG 121 -12.709 0.171 -26.163 1.00 1.00 PROC C +ATOM 1502 HA ARG 121 -13.633 -0.245 -26.539 1.00 1.00 PROC H +ATOM 1503 CB ARG 121 -12.887 0.756 -24.754 1.00 1.00 PROC C +ATOM 1504 HB1 ARG 121 -11.914 1.145 -24.376 1.00 1.00 PROC H +ATOM 1505 HB2 ARG 121 -13.148 -0.104 -24.131 1.00 1.00 PROC H +ATOM 1506 CG ARG 121 -13.959 1.836 -24.545 1.00 1.00 PROC C +ATOM 1507 HG1 ARG 121 -14.897 1.566 -25.074 1.00 1.00 PROC H +ATOM 1508 HG2 ARG 121 -13.601 2.780 -25.006 1.00 1.00 PROC H +ATOM 1509 CD ARG 121 -14.196 2.009 -23.035 1.00 1.00 PROC C +ATOM 1510 HD1 ARG 121 -13.225 2.130 -22.511 1.00 1.00 PROC H +ATOM 1511 HD2 ARG 121 -14.681 1.100 -22.612 1.00 1.00 PROC H +ATOM 1512 NE ARG 121 -15.064 3.189 -22.749 1.00 1.00 PROC N +ATOM 1513 HE ARG 121 -16.019 3.019 -22.489 1.00 1.00 PROC H +ATOM 1514 CZ ARG 121 -14.631 4.451 -22.772 1.00 1.00 PROC C +ATOM 1515 NH1 ARG 121 -13.418 4.729 -23.190 1.00 1.00 PROC N +ATOM 1516 HH11 ARG 121 -12.868 3.962 -23.501 1.00 1.00 PROC H +ATOM 1517 HH12 ARG 121 -13.067 5.632 -23.385 1.00 1.00 PROC H +ATOM 1518 NH2 ARG 121 -15.427 5.409 -22.346 1.00 1.00 PROC N +ATOM 1519 HH21 ARG 121 -15.160 6.330 -22.631 1.00 1.00 PROC H +ATOM 1520 HH22 ARG 121 -16.387 5.214 -22.522 1.00 1.00 PROC H +ATOM 1521 C ARG 121 -12.308 1.284 -27.094 1.00 1.00 PROC C +ATOM 1522 O ARG 121 -13.143 2.037 -27.576 1.00 1.00 PROC O +ATOM 1523 N ARG 122 -11.003 1.381 -27.407 1.00 1.00 PROC N +ATOM 1524 HN ARG 122 -10.337 0.754 -26.989 1.00 1.00 PROC H +ATOM 1525 CA ARG 122 -10.494 2.340 -28.355 1.00 1.00 PROC C +ATOM 1526 HA ARG 122 -11.209 3.143 -28.471 1.00 1.00 PROC H +ATOM 1527 CB ARG 122 -9.159 2.916 -27.857 1.00 1.00 PROC C +ATOM 1528 HB1 ARG 122 -8.724 3.587 -28.632 1.00 1.00 PROC H +ATOM 1529 HB2 ARG 122 -8.437 2.080 -27.700 1.00 1.00 PROC H +ATOM 1530 CG ARG 122 -9.277 3.709 -26.549 1.00 1.00 PROC C +ATOM 1531 HG1 ARG 122 -9.635 3.046 -25.734 1.00 1.00 PROC H +ATOM 1532 HG2 ARG 122 -10.041 4.506 -26.669 1.00 1.00 PROC H +ATOM 1533 CD ARG 122 -7.918 4.289 -26.181 1.00 1.00 PROC C +ATOM 1534 HD1 ARG 122 -7.579 4.977 -26.994 1.00 1.00 PROC H +ATOM 1535 HD2 ARG 122 -7.182 3.464 -26.037 1.00 1.00 PROC H +ATOM 1536 NE ARG 122 -8.056 5.040 -24.907 1.00 1.00 PROC N +ATOM 1537 HE ARG 122 -8.924 5.034 -24.392 1.00 1.00 PROC H +ATOM 1538 CZ ARG 122 -7.089 5.771 -24.399 1.00 1.00 PROC C +ATOM 1539 NH1 ARG 122 -5.900 5.824 -24.963 1.00 1.00 PROC N +ATOM 1540 HH11 ARG 122 -5.272 6.563 -24.717 1.00 1.00 PROC H +ATOM 1541 HH12 ARG 122 -5.752 5.251 -25.767 1.00 1.00 PROC H +ATOM 1542 NH2 ARG 122 -7.303 6.439 -23.296 1.00 1.00 PROC N +ATOM 1543 HH21 ARG 122 -8.084 6.150 -22.737 1.00 1.00 PROC H +ATOM 1544 HH22 ARG 122 -6.697 7.193 -23.084 1.00 1.00 PROC H +ATOM 1545 C ARG 122 -10.283 1.739 -29.732 1.00 1.00 PROC C +ATOM 1546 O ARG 122 -9.853 2.419 -30.667 1.00 1.00 PROC O +ATOM 1547 N GLY 123 -10.646 0.463 -29.914 1.00 1.00 PROC N +ATOM 1548 HN GLY 123 -11.055 -0.053 -29.149 1.00 1.00 PROC H +ATOM 1549 CA GLY 123 -10.559 -0.204 -31.195 1.00 1.00 PROC C +ATOM 1550 HA1 GLY 123 -10.719 0.518 -31.982 1.00 1.00 PROC H +ATOM 1551 HA2 GLY 123 -11.306 -0.978 -31.190 1.00 1.00 PROC H +ATOM 1552 C GLY 123 -9.236 -0.855 -31.476 1.00 1.00 PROC C +ATOM 1553 O GLY 123 -9.082 -1.408 -32.571 1.00 1.00 PROC O +ATOM 1554 N HSE 124 -8.294 -0.797 -30.524 1.00 1.00 PROC N +ATOM 1555 HN HSE 124 -8.469 -0.388 -29.625 1.00 1.00 PROC H +ATOM 1556 CA HSE 124 -6.995 -1.421 -30.663 1.00 1.00 PROC C +ATOM 1557 HA HSE 124 -6.727 -1.449 -31.710 1.00 1.00 PROC H +ATOM 1558 CB HSE 124 -5.909 -0.598 -29.916 1.00 1.00 PROC C +ATOM 1559 HB1 HSE 124 -4.925 -1.077 -30.110 1.00 1.00 PROC H +ATOM 1560 HB2 HSE 124 -6.107 -0.654 -28.826 1.00 1.00 PROC H +ATOM 1561 ND1 HSE 124 -6.539 1.840 -29.635 1.00 1.00 PROC N +ATOM 1562 CG HSE 124 -5.831 0.862 -30.326 1.00 1.00 PROC C +ATOM 1563 CE1 HSE 124 -6.202 2.986 -30.188 1.00 1.00 PROC C +ATOM 1564 HE1 HSE 124 -6.594 3.958 -29.879 1.00 1.00 PROC H +ATOM 1565 NE2 HSE 124 -5.313 2.811 -31.194 1.00 1.00 PROC N +ATOM 1566 HE2 HSE 124 -4.875 3.540 -31.722 1.00 1.00 PROC H +ATOM 1567 CD2 HSE 124 -5.058 1.454 -31.278 1.00 1.00 PROC C +ATOM 1568 HD2 HSE 124 -4.381 1.002 -31.987 1.00 1.00 PROC H +ATOM 1569 C HSE 124 -6.993 -2.896 -30.150 1.00 1.00 PROC C +ATOM 1570 OT1 HSE 124 -8.057 -3.435 -29.716 1.00 1.00 PROC O +ATOM 1571 OT2 HSE 124 -5.901 -3.525 -30.203 1.00 1.00 PROC O +TER +ATOM 1572 N SER 22 5.286 18.712 -19.814 1.00 1.00 PROF N +ATOM 1573 HT1 SER 22 5.120 18.532 -20.810 1.00 1.00 PROF H +ATOM 1574 HT2 SER 22 6.044 19.410 -19.605 1.00 1.00 PROF H +ATOM 1575 HT3 SER 22 4.488 19.345 -19.543 1.00 1.00 PROF H +ATOM 1576 CA SER 22 5.292 17.726 -18.643 1.00 1.00 PROF C +ATOM 1577 HA SER 22 6.140 17.103 -18.809 1.00 1.00 PROF H +ATOM 1578 CB SER 22 5.378 18.100 -17.072 1.00 1.00 PROF C +ATOM 1579 HB1 SER 22 4.510 18.733 -16.764 1.00 1.00 PROF H +ATOM 1580 HB2 SER 22 6.307 18.686 -16.860 1.00 1.00 PROF H +ATOM 1581 OG SER 22 5.450 17.015 -16.175 1.00 1.00 PROF O +ATOM 1582 HG1 SER 22 6.381 16.818 -16.065 1.00 1.00 PROF H +ATOM 1583 C SER 22 4.038 17.013 -18.808 1.00 1.00 PROF C +ATOM 1584 O SER 22 2.938 17.558 -18.892 1.00 1.00 PROF O +ATOM 1585 N ALA 23 4.209 15.720 -18.933 1.00 1.00 PROF N +ATOM 1586 HN ALA 23 5.121 15.329 -18.799 1.00 1.00 PROF H +ATOM 1587 CA ALA 23 3.137 14.800 -19.050 1.00 1.00 PROF C +ATOM 1588 HA ALA 23 2.575 15.088 -19.926 1.00 1.00 PROF H +ATOM 1589 CB ALA 23 3.718 13.402 -19.206 1.00 1.00 PROF C +ATOM 1590 HB1 ALA 23 4.304 13.118 -18.305 1.00 1.00 PROF H +ATOM 1591 HB2 ALA 23 4.388 13.346 -20.088 1.00 1.00 PROF H +ATOM 1592 HB3 ALA 23 2.911 12.655 -19.341 1.00 1.00 PROF H +ATOM 1593 C ALA 23 2.181 14.848 -17.886 1.00 1.00 PROF C +ATOM 1594 O ALA 23 2.512 15.279 -16.785 1.00 1.00 PROF O +ATOM 1595 N LEU 24 0.945 14.423 -18.122 1.00 1.00 PROF N +ATOM 1596 HN LEU 24 0.691 14.070 -19.019 1.00 1.00 PROF H +ATOM 1597 CA LEU 24 -0.044 14.467 -17.088 1.00 1.00 PROF C +ATOM 1598 HA LEU 24 -0.239 15.497 -16.835 1.00 1.00 PROF H +ATOM 1599 CB LEU 24 -1.310 13.817 -17.619 1.00 1.00 PROF C +ATOM 1600 HB1 LEU 24 -1.059 12.833 -18.081 1.00 1.00 PROF H +ATOM 1601 HB2 LEU 24 -1.746 14.441 -18.435 1.00 1.00 PROF H +ATOM 1602 CG LEU 24 -2.310 13.615 -16.473 1.00 1.00 PROF C +ATOM 1603 HG LEU 24 -1.971 12.957 -15.642 1.00 1.00 PROF H +ATOM 1604 CD1 LEU 24 -2.844 14.968 -15.983 1.00 1.00 PROF C +ATOM 1605 HD11 LEU 24 -3.749 15.328 -16.479 1.00 1.00 PROF H +ATOM 1606 HD12 LEU 24 -2.149 15.784 -16.249 1.00 1.00 PROF H +ATOM 1607 HD13 LEU 24 -3.019 14.931 -14.891 1.00 1.00 PROF H +ATOM 1608 CD2 LEU 24 -3.350 12.807 -17.052 1.00 1.00 PROF C +ATOM 1609 HD21 LEU 24 -2.958 12.009 -17.727 1.00 1.00 PROF H +ATOM 1610 HD22 LEU 24 -3.742 13.622 -17.690 1.00 1.00 PROF H +ATOM 1611 HD23 LEU 24 -4.143 12.397 -16.389 1.00 1.00 PROF H +ATOM 1612 C LEU 24 0.290 13.758 -15.785 1.00 1.00 PROF C +ATOM 1613 O LEU 24 0.089 14.315 -14.710 1.00 1.00 PROF O +ATOM 1614 N HSE 25 0.779 12.512 -15.857 1.00 1.00 PROF N +ATOM 1615 HN HSE 25 0.889 12.071 -16.743 1.00 1.00 PROF H +ATOM 1616 CA HSE 25 1.079 11.730 -14.670 1.00 1.00 PROF C +ATOM 1617 HA HSE 25 0.173 11.658 -14.080 1.00 1.00 PROF H +ATOM 1618 CB HSE 25 1.548 10.311 -15.043 1.00 1.00 PROF C +ATOM 1619 HB1 HSE 25 0.664 9.792 -15.450 1.00 1.00 PROF H +ATOM 1620 HB2 HSE 25 1.869 9.757 -14.139 1.00 1.00 PROF H +ATOM 1621 ND1 HSE 25 3.945 10.231 -15.739 1.00 1.00 PROF N +ATOM 1622 CG HSE 25 2.621 10.274 -16.100 1.00 1.00 PROF C +ATOM 1623 CE1 HSE 25 4.629 10.150 -16.867 1.00 1.00 PROF C +ATOM 1624 HE1 HSE 25 5.718 10.092 -16.953 1.00 1.00 PROF H +ATOM 1625 NE2 HSE 25 3.805 10.129 -17.936 1.00 1.00 PROF N +ATOM 1626 HE2 HSE 25 4.072 10.131 -18.900 1.00 1.00 PROF H +ATOM 1627 CD2 HSE 25 2.524 10.193 -17.449 1.00 1.00 PROF C +ATOM 1628 HD2 HSE 25 1.687 10.170 -18.104 1.00 1.00 PROF H +ATOM 1629 C HSE 25 2.080 12.376 -13.745 1.00 1.00 PROF C +ATOM 1630 O HSE 25 1.987 12.255 -12.528 1.00 1.00 PROF O +ATOM 1631 N TRP 26 3.052 13.115 -14.296 1.00 1.00 PROF N +ATOM 1632 HN TRP 26 3.110 13.235 -15.285 1.00 1.00 PROF H +ATOM 1633 CA TRP 26 3.972 13.880 -13.489 1.00 1.00 PROF C +ATOM 1634 HA TRP 26 4.278 13.258 -12.675 1.00 1.00 PROF H +ATOM 1635 CB TRP 26 5.190 14.315 -14.322 1.00 1.00 PROF C +ATOM 1636 HB1 TRP 26 5.863 14.950 -13.706 1.00 1.00 PROF H +ATOM 1637 HB2 TRP 26 4.812 14.916 -15.176 1.00 1.00 PROF H +ATOM 1638 CG TRP 26 5.993 13.175 -14.858 1.00 1.00 PROF C +ATOM 1639 CD1 TRP 26 6.490 13.067 -16.132 1.00 1.00 PROF C +ATOM 1640 HD1 TRP 26 6.327 13.803 -16.904 1.00 1.00 PROF H +ATOM 1641 NE1 TRP 26 7.186 11.886 -16.254 1.00 1.00 PROF N +ATOM 1642 HE1 TRP 26 7.736 11.549 -16.993 1.00 1.00 PROF H +ATOM 1643 CE2 TRP 26 7.138 11.206 -15.071 1.00 1.00 PROF C +ATOM 1644 CD2 TRP 26 6.389 11.980 -14.157 1.00 1.00 PROF C +ATOM 1645 CE3 TRP 26 6.198 11.502 -12.855 1.00 1.00 PROF C +ATOM 1646 HE3 TRP 26 5.644 12.040 -12.110 1.00 1.00 PROF H +ATOM 1647 CZ3 TRP 26 6.741 10.268 -12.500 1.00 1.00 PROF C +ATOM 1648 HZ3 TRP 26 6.575 9.890 -11.501 1.00 1.00 PROF H +ATOM 1649 CZ2 TRP 26 7.701 9.996 -14.704 1.00 1.00 PROF C +ATOM 1650 HZ2 TRP 26 8.311 9.439 -15.396 1.00 1.00 PROF H +ATOM 1651 CH2 TRP 26 7.491 9.530 -13.405 1.00 1.00 PROF C +ATOM 1652 HH2 TRP 26 7.915 8.583 -13.105 1.00 1.00 PROF H +ATOM 1653 C TRP 26 3.356 15.078 -12.817 1.00 1.00 PROF C +ATOM 1654 O TRP 26 3.576 15.350 -11.635 1.00 1.00 PROF O +ATOM 1655 N ARG 27 2.527 15.817 -13.568 1.00 1.00 PROF N +ATOM 1656 HN ARG 27 2.333 15.560 -14.515 1.00 1.00 PROF H +ATOM 1657 CA ARG 27 1.811 16.945 -13.041 1.00 1.00 PROF C +ATOM 1658 HA ARG 27 2.535 17.619 -12.604 1.00 1.00 PROF H +ATOM 1659 CB ARG 27 1.006 17.657 -14.142 1.00 1.00 PROF C +ATOM 1660 HB1 ARG 27 0.456 18.488 -13.650 1.00 1.00 PROF H +ATOM 1661 HB2 ARG 27 0.268 16.957 -14.593 1.00 1.00 PROF H +ATOM 1662 CG ARG 27 1.828 18.231 -15.304 1.00 1.00 PROF C +ATOM 1663 HG1 ARG 27 2.377 17.409 -15.810 1.00 1.00 PROF H +ATOM 1664 HG2 ARG 27 2.634 18.886 -14.902 1.00 1.00 PROF H +ATOM 1665 CD ARG 27 0.928 18.902 -16.374 1.00 1.00 PROF C +ATOM 1666 HD1 ARG 27 0.327 18.155 -16.920 1.00 1.00 PROF H +ATOM 1667 HD2 ARG 27 1.615 19.427 -17.083 1.00 1.00 PROF H +ATOM 1668 NE ARG 27 -0.037 19.857 -15.699 1.00 1.00 PROF N +ATOM 1669 HE ARG 27 0.270 20.040 -14.759 1.00 1.00 PROF H +ATOM 1670 CZ ARG 27 -0.653 20.891 -16.278 1.00 1.00 PROF C +ATOM 1671 NH1 ARG 27 -0.605 21.014 -17.581 1.00 1.00 PROF N +ATOM 1672 HH11 ARG 27 -1.047 21.800 -17.982 1.00 1.00 PROF H +ATOM 1673 HH12 ARG 27 0.227 20.647 -18.015 1.00 1.00 PROF H +ATOM 1674 NH2 ARG 27 -1.123 21.939 -15.592 1.00 1.00 PROF N +ATOM 1675 HH21 ARG 27 -0.811 22.052 -14.639 1.00 1.00 PROF H +ATOM 1676 HH22 ARG 27 -1.242 22.813 -16.047 1.00 1.00 PROF H +ATOM 1677 C ARG 27 0.833 16.555 -11.954 1.00 1.00 PROF C +ATOM 1678 O ARG 27 0.748 17.189 -10.905 1.00 1.00 PROF O +ATOM 1679 N ALA 28 0.077 15.468 -12.186 1.00 1.00 PROF N +ATOM 1680 HN ALA 28 0.148 14.992 -13.071 1.00 1.00 PROF H +ATOM 1681 CA ALA 28 -0.857 14.928 -11.233 1.00 1.00 PROF C +ATOM 1682 HA ALA 28 -1.543 15.719 -10.961 1.00 1.00 PROF H +ATOM 1683 CB ALA 28 -1.638 13.760 -11.861 1.00 1.00 PROF C +ATOM 1684 HB1 ALA 28 -0.948 12.938 -12.154 1.00 1.00 PROF H +ATOM 1685 HB2 ALA 28 -2.180 14.103 -12.767 1.00 1.00 PROF H +ATOM 1686 HB3 ALA 28 -2.383 13.363 -11.139 1.00 1.00 PROF H +ATOM 1687 C ALA 28 -0.166 14.478 -9.958 1.00 1.00 PROF C +ATOM 1688 O ALA 28 -0.674 14.676 -8.856 1.00 1.00 PROF O +ATOM 1689 N ALA 29 1.032 13.867 -10.091 1.00 1.00 PROF N +ATOM 1690 HN ALA 29 1.424 13.713 -10.996 1.00 1.00 PROF H +ATOM 1691 CA ALA 29 1.838 13.441 -8.972 1.00 1.00 PROF C +ATOM 1692 HA ALA 29 1.244 12.819 -8.329 1.00 1.00 PROF H +ATOM 1693 CB ALA 29 3.084 12.688 -9.454 1.00 1.00 PROF C +ATOM 1694 HB1 ALA 29 3.728 13.344 -10.079 1.00 1.00 PROF H +ATOM 1695 HB2 ALA 29 2.783 11.812 -10.063 1.00 1.00 PROF H +ATOM 1696 HB3 ALA 29 3.680 12.334 -8.585 1.00 1.00 PROF H +ATOM 1697 C ALA 29 2.285 14.585 -8.128 1.00 1.00 PROF C +ATOM 1698 O ALA 29 2.171 14.584 -6.898 1.00 1.00 PROF O +ATOM 1699 N GLY 30 2.753 15.652 -8.796 1.00 1.00 PROF N +ATOM 1700 HN GLY 30 2.820 15.653 -9.798 1.00 1.00 PROF H +ATOM 1701 CA GLY 30 3.095 16.853 -8.095 1.00 1.00 PROF C +ATOM 1702 HA1 GLY 30 3.423 17.564 -8.839 1.00 1.00 PROF H +ATOM 1703 HA2 GLY 30 3.855 16.629 -7.358 1.00 1.00 PROF H +ATOM 1704 C GLY 30 1.887 17.405 -7.378 1.00 1.00 PROF C +ATOM 1705 O GLY 30 1.895 17.604 -6.167 1.00 1.00 PROF O +ATOM 1706 N ALA 31 0.777 17.606 -8.088 1.00 1.00 PROF N +ATOM 1707 HN ALA 31 0.742 17.363 -9.062 1.00 1.00 PROF H +ATOM 1708 CA ALA 31 -0.407 18.197 -7.509 1.00 1.00 PROF C +ATOM 1709 HA ALA 31 -0.172 19.197 -7.170 1.00 1.00 PROF H +ATOM 1710 CB ALA 31 -1.509 18.251 -8.567 1.00 1.00 PROF C +ATOM 1711 HB1 ALA 31 -1.735 17.224 -8.927 1.00 1.00 PROF H +ATOM 1712 HB2 ALA 31 -1.175 18.862 -9.431 1.00 1.00 PROF H +ATOM 1713 HB3 ALA 31 -2.433 18.701 -8.142 1.00 1.00 PROF H +ATOM 1714 C ALA 31 -0.916 17.431 -6.308 1.00 1.00 PROF C +ATOM 1715 O ALA 31 -1.292 18.017 -5.299 1.00 1.00 PROF O +ATOM 1716 N ALA 32 -0.868 16.092 -6.376 1.00 1.00 PROF N +ATOM 1717 HN ALA 32 -0.530 15.645 -7.209 1.00 1.00 PROF H +ATOM 1718 CA ALA 32 -1.225 15.222 -5.278 1.00 1.00 PROF C +ATOM 1719 HA ALA 32 -2.243 15.455 -5.002 1.00 1.00 PROF H +ATOM 1720 CB ALA 32 -1.123 13.751 -5.720 1.00 1.00 PROF C +ATOM 1721 HB1 ALA 32 -0.080 13.495 -6.006 1.00 1.00 PROF H +ATOM 1722 HB2 ALA 32 -1.779 13.581 -6.599 1.00 1.00 PROF H +ATOM 1723 HB3 ALA 32 -1.447 13.080 -4.896 1.00 1.00 PROF H +ATOM 1724 C ALA 32 -0.368 15.438 -4.039 1.00 1.00 PROF C +ATOM 1725 O ALA 32 -0.849 15.456 -2.912 1.00 1.00 PROF O +ATOM 1726 N THR 33 0.941 15.653 -4.241 1.00 1.00 PROF N +ATOM 1727 HN THR 33 1.282 15.723 -5.178 1.00 1.00 PROF H +ATOM 1728 CA THR 33 1.879 15.947 -3.167 1.00 1.00 PROF C +ATOM 1729 HA THR 33 1.816 15.153 -2.438 1.00 1.00 PROF H +ATOM 1730 CB THR 33 3.300 16.084 -3.667 1.00 1.00 PROF C +ATOM 1731 HB THR 33 3.394 16.917 -4.400 1.00 1.00 PROF H +ATOM 1732 OG1 THR 33 3.683 14.881 -4.312 1.00 1.00 PROF O +ATOM 1733 HG1 THR 33 3.102 14.776 -5.082 1.00 1.00 PROF H +ATOM 1734 CG2 THR 33 4.267 16.342 -2.497 1.00 1.00 PROF C +ATOM 1735 HG21 THR 33 4.106 15.593 -1.694 1.00 1.00 PROF H +ATOM 1736 HG22 THR 33 4.125 17.357 -2.069 1.00 1.00 PROF H +ATOM 1737 HG23 THR 33 5.316 16.268 -2.849 1.00 1.00 PROF H +ATOM 1738 C THR 33 1.557 17.217 -2.453 1.00 1.00 PROF C +ATOM 1739 O THR 33 1.469 17.274 -1.232 1.00 1.00 PROF O +ATOM 1740 N VAL 34 1.270 18.284 -3.210 1.00 1.00 PROF N +ATOM 1741 HN VAL 34 1.303 18.216 -4.207 1.00 1.00 PROF H +ATOM 1742 CA VAL 34 0.850 19.563 -2.676 1.00 1.00 PROF C +ATOM 1743 HA VAL 34 1.604 19.930 -1.989 1.00 1.00 PROF H +ATOM 1744 CB VAL 34 0.502 20.521 -3.760 1.00 1.00 PROF C +ATOM 1745 HB VAL 34 -0.097 20.094 -4.595 1.00 1.00 PROF H +ATOM 1746 CG1 VAL 34 -0.179 21.828 -3.365 1.00 1.00 PROF C +ATOM 1747 HG11 VAL 34 0.255 21.957 -2.401 1.00 1.00 PROF H +ATOM 1748 HG12 VAL 34 -1.224 21.848 -3.069 1.00 1.00 PROF H +ATOM 1749 HG13 VAL 34 0.092 22.701 -4.008 1.00 1.00 PROF H +ATOM 1750 CG2 VAL 34 1.868 20.779 -4.241 1.00 1.00 PROF C +ATOM 1751 HG21 VAL 34 2.148 19.854 -4.759 1.00 1.00 PROF H +ATOM 1752 HG22 VAL 34 2.779 20.970 -3.673 1.00 1.00 PROF H +ATOM 1753 HG23 VAL 34 1.690 21.677 -4.871 1.00 1.00 PROF H +ATOM 1754 C VAL 34 -0.358 19.399 -1.933 1.00 1.00 PROF C +ATOM 1755 O VAL 34 -0.508 19.934 -0.839 1.00 1.00 PROF O +ATOM 1756 N LEU 35 -1.234 18.549 -2.512 1.00 1.00 PROF N +ATOM 1757 HN LEU 35 -1.141 18.291 -3.476 1.00 1.00 PROF H +ATOM 1758 CA LEU 35 -2.429 18.152 -1.863 1.00 1.00 PROF C +ATOM 1759 HA LEU 35 -2.511 19.016 -1.352 1.00 1.00 PROF H +ATOM 1760 CB LEU 35 -3.542 17.602 -2.805 1.00 1.00 PROF C +ATOM 1761 HB1 LEU 35 -3.223 16.600 -3.118 1.00 1.00 PROF H +ATOM 1762 HB2 LEU 35 -3.449 18.206 -3.724 1.00 1.00 PROF H +ATOM 1763 CG LEU 35 -5.009 17.409 -2.249 1.00 1.00 PROF C +ATOM 1764 HG LEU 35 -4.972 16.811 -1.315 1.00 1.00 PROF H +ATOM 1765 CD1 LEU 35 -5.899 18.565 -1.879 1.00 1.00 PROF C +ATOM 1766 HD11 LEU 35 -6.144 19.187 -2.713 1.00 1.00 PROF H +ATOM 1767 HD12 LEU 35 -5.729 19.057 -0.935 1.00 1.00 PROF H +ATOM 1768 HD13 LEU 35 -6.859 18.501 -1.677 1.00 1.00 PROF H +ATOM 1769 CD2 LEU 35 -5.811 16.732 -3.336 1.00 1.00 PROF C +ATOM 1770 HD21 LEU 35 -5.318 15.803 -3.642 1.00 1.00 PROF H +ATOM 1771 HD22 LEU 35 -5.947 17.420 -4.208 1.00 1.00 PROF H +ATOM 1772 HD23 LEU 35 -6.794 16.445 -2.928 1.00 1.00 PROF H +ATOM 1773 C LEU 35 -2.479 17.567 -0.574 1.00 1.00 PROF C +ATOM 1774 O LEU 35 -3.148 17.997 0.372 1.00 1.00 PROF O +ATOM 1775 N LEU 36 -1.614 16.633 -0.490 1.00 1.00 PROF N +ATOM 1776 HN LEU 36 -1.104 16.404 -1.323 1.00 1.00 PROF H +ATOM 1777 CA LEU 36 -1.409 15.955 0.710 1.00 1.00 PROF C +ATOM 1778 HA LEU 36 -2.378 15.595 1.026 1.00 1.00 PROF H +ATOM 1779 CB LEU 36 -0.453 14.830 0.389 1.00 1.00 PROF C +ATOM 1780 HB1 LEU 36 0.492 15.250 -0.021 1.00 1.00 PROF H +ATOM 1781 HB2 LEU 36 -0.920 14.216 -0.418 1.00 1.00 PROF H +ATOM 1782 CG LEU 36 -0.170 13.955 1.602 1.00 1.00 PROF C +ATOM 1783 HG LEU 36 0.321 14.573 2.393 1.00 1.00 PROF H +ATOM 1784 CD1 LEU 36 -1.472 13.378 2.175 1.00 1.00 PROF C +ATOM 1785 HD11 LEU 36 -2.063 12.907 1.359 1.00 1.00 PROF H +ATOM 1786 HD12 LEU 36 -2.090 14.176 2.642 1.00 1.00 PROF H +ATOM 1787 HD13 LEU 36 -1.244 12.617 2.946 1.00 1.00 PROF H +ATOM 1788 CD2 LEU 36 0.795 12.850 1.184 1.00 1.00 PROF C +ATOM 1789 HD21 LEU 36 1.733 13.301 0.793 1.00 1.00 PROF H +ATOM 1790 HD22 LEU 36 0.336 12.229 0.385 1.00 1.00 PROF H +ATOM 1791 HD23 LEU 36 1.034 12.211 2.058 1.00 1.00 PROF H +ATOM 1792 C LEU 36 -0.900 16.860 1.797 1.00 1.00 PROF C +ATOM 1793 O LEU 36 -1.395 16.832 2.914 1.00 1.00 PROF O +ATOM 1794 N VAL 37 0.038 17.760 1.477 1.00 1.00 PROF N +ATOM 1795 HN VAL 37 0.430 17.812 0.553 1.00 1.00 PROF H +ATOM 1796 CA VAL 37 0.591 18.663 2.463 1.00 1.00 PROF C +ATOM 1797 HA VAL 37 0.979 18.069 3.277 1.00 1.00 PROF H +ATOM 1798 CB VAL 37 1.738 19.456 1.912 1.00 1.00 PROF C +ATOM 1799 HB VAL 37 1.444 20.013 0.989 1.00 1.00 PROF H +ATOM 1800 CG1 VAL 37 2.158 20.510 3.006 1.00 1.00 PROF C +ATOM 1801 HG11 VAL 37 2.383 19.992 3.960 1.00 1.00 PROF H +ATOM 1802 HG12 VAL 37 1.360 21.265 3.197 1.00 1.00 PROF H +ATOM 1803 HG13 VAL 37 3.025 21.142 2.755 1.00 1.00 PROF H +ATOM 1804 CG2 VAL 37 2.633 18.214 1.598 1.00 1.00 PROF C +ATOM 1805 HG21 VAL 37 2.234 17.518 0.859 1.00 1.00 PROF H +ATOM 1806 HG22 VAL 37 3.131 17.818 2.501 1.00 1.00 PROF H +ATOM 1807 HG23 VAL 37 3.462 18.245 0.927 1.00 1.00 PROF H +ATOM 1808 C VAL 37 -0.424 19.553 3.062 1.00 1.00 PROF C +ATOM 1809 O VAL 37 -0.475 19.789 4.263 1.00 1.00 PROF O +ATOM 1810 N ILE 38 -1.311 20.068 2.245 1.00 1.00 PROF N +ATOM 1811 HN ILE 38 -1.347 19.807 1.273 1.00 1.00 PROF H +ATOM 1812 CA ILE 38 -2.333 20.902 2.811 1.00 1.00 PROF C +ATOM 1813 HA ILE 38 -1.908 21.717 3.365 1.00 1.00 PROF H +ATOM 1814 CB ILE 38 -3.061 21.490 1.672 1.00 1.00 PROF C +ATOM 1815 HB ILE 38 -3.361 20.465 1.403 1.00 1.00 PROF H +ATOM 1816 CG2 ILE 38 -4.459 21.960 2.131 1.00 1.00 PROF C +ATOM 1817 HG21 ILE 38 -4.357 22.843 2.777 1.00 1.00 PROF H +ATOM 1818 HG22 ILE 38 -5.119 21.232 2.653 1.00 1.00 PROF H +ATOM 1819 HG23 ILE 38 -5.063 22.136 1.230 1.00 1.00 PROF H +ATOM 1820 CG1 ILE 38 -2.088 22.298 0.555 1.00 1.00 PROF C +ATOM 1821 HG11 ILE 38 -1.243 21.641 0.351 1.00 1.00 PROF H +ATOM 1822 HG12 ILE 38 -1.650 23.116 1.143 1.00 1.00 PROF H +ATOM 1823 CD ILE 38 -2.373 22.889 -0.942 1.00 1.00 PROF C +ATOM 1824 HD1 ILE 38 -3.408 23.188 -1.044 1.00 1.00 PROF H +ATOM 1825 HD2 ILE 38 -2.684 22.408 -1.840 1.00 1.00 PROF H +ATOM 1826 HD3 ILE 38 -1.765 23.689 -1.342 1.00 1.00 PROF H +ATOM 1827 C ILE 38 -3.300 20.093 3.712 1.00 1.00 PROF C +ATOM 1828 O ILE 38 -3.767 20.581 4.737 1.00 1.00 PROF O +ATOM 1829 N VAL 39 -3.663 18.848 3.286 1.00 1.00 PROF N +ATOM 1830 HN VAL 39 -3.333 18.472 2.416 1.00 1.00 PROF H +ATOM 1831 CA VAL 39 -4.523 17.967 4.050 1.00 1.00 PROF C +ATOM 1832 HA VAL 39 -5.442 18.500 4.258 1.00 1.00 PROF H +ATOM 1833 CB VAL 39 -4.858 16.649 3.349 1.00 1.00 PROF C +ATOM 1834 HB VAL 39 -3.923 16.151 3.006 1.00 1.00 PROF H +ATOM 1835 CG1 VAL 39 -5.615 15.695 4.304 1.00 1.00 PROF C +ATOM 1836 HG11 VAL 39 -6.469 16.225 4.778 1.00 1.00 PROF H +ATOM 1837 HG12 VAL 39 -4.947 15.315 5.105 1.00 1.00 PROF H +ATOM 1838 HG13 VAL 39 -6.014 14.822 3.748 1.00 1.00 PROF H +ATOM 1839 CG2 VAL 39 -5.737 16.939 2.128 1.00 1.00 PROF C +ATOM 1840 HG21 VAL 39 -5.227 17.602 1.402 1.00 1.00 PROF H +ATOM 1841 HG22 VAL 39 -6.685 17.426 2.440 1.00 1.00 PROF H +ATOM 1842 HG23 VAL 39 -5.990 15.990 1.609 1.00 1.00 PROF H +ATOM 1843 C VAL 39 -3.885 17.673 5.375 1.00 1.00 PROF C +ATOM 1844 O VAL 39 -4.561 17.659 6.397 1.00 1.00 PROF O +ATOM 1845 N LEU 40 -2.554 17.457 5.404 1.00 1.00 PROF N +ATOM 1846 HN LEU 40 -2.018 17.482 4.553 1.00 1.00 PROF H +ATOM 1847 CA LEU 40 -1.838 17.219 6.640 1.00 1.00 PROF C +ATOM 1848 HA LEU 40 -2.304 16.388 7.145 1.00 1.00 PROF H +ATOM 1849 CB LEU 40 -0.344 16.925 6.377 1.00 1.00 PROF C +ATOM 1850 HB1 LEU 40 0.187 16.825 7.353 1.00 1.00 PROF H +ATOM 1851 HB2 LEU 40 0.108 17.779 5.825 1.00 1.00 PROF H +ATOM 1852 CG LEU 40 -0.046 15.637 5.592 1.00 1.00 PROF C +ATOM 1853 HG LEU 40 -0.607 15.633 4.640 1.00 1.00 PROF H +ATOM 1854 CD1 LEU 40 1.450 15.582 5.262 1.00 1.00 PROF C +ATOM 1855 HD11 LEU 40 2.031 15.578 6.207 1.00 1.00 PROF H +ATOM 1856 HD12 LEU 40 1.756 16.472 4.673 1.00 1.00 PROF H +ATOM 1857 HD13 LEU 40 1.692 14.666 4.685 1.00 1.00 PROF H +ATOM 1858 CD2 LEU 40 -0.490 14.389 6.356 1.00 1.00 PROF C +ATOM 1859 HD21 LEU 40 -1.583 14.416 6.546 1.00 1.00 PROF H +ATOM 1860 HD22 LEU 40 0.041 14.336 7.328 1.00 1.00 PROF H +ATOM 1861 HD23 LEU 40 -0.261 13.480 5.764 1.00 1.00 PROF H +ATOM 1862 C LEU 40 -1.911 18.386 7.592 1.00 1.00 PROF C +ATOM 1863 O LEU 40 -2.202 18.254 8.779 1.00 1.00 PROF O +ATOM 1864 N LEU 41 -1.683 19.592 7.071 1.00 1.00 PROF N +ATOM 1865 HN LEU 41 -1.456 19.704 6.104 1.00 1.00 PROF H +ATOM 1866 CA LEU 41 -1.769 20.783 7.852 1.00 1.00 PROF C +ATOM 1867 HA LEU 41 -1.148 20.685 8.731 1.00 1.00 PROF H +ATOM 1868 CB LEU 41 -1.263 21.925 6.982 1.00 1.00 PROF C +ATOM 1869 HB1 LEU 41 -1.267 22.748 7.674 1.00 1.00 PROF H +ATOM 1870 HB2 LEU 41 -1.944 22.079 6.119 1.00 1.00 PROF H +ATOM 1871 CG LEU 41 0.204 21.982 6.544 1.00 1.00 PROF C +ATOM 1872 HG LEU 41 0.409 21.131 5.872 1.00 1.00 PROF H +ATOM 1873 CD1 LEU 41 0.479 23.289 5.780 1.00 1.00 PROF C +ATOM 1874 HD11 LEU 41 0.315 24.174 6.434 1.00 1.00 PROF H +ATOM 1875 HD12 LEU 41 -0.202 23.378 4.907 1.00 1.00 PROF H +ATOM 1876 HD13 LEU 41 1.526 23.313 5.416 1.00 1.00 PROF H +ATOM 1877 CD2 LEU 41 1.134 21.878 7.754 1.00 1.00 PROF C +ATOM 1878 HD21 LEU 41 0.927 20.939 8.308 1.00 1.00 PROF H +ATOM 1879 HD22 LEU 41 0.973 22.738 8.440 1.00 1.00 PROF H +ATOM 1880 HD23 LEU 41 2.189 21.873 7.416 1.00 1.00 PROF H +ATOM 1881 C LEU 41 -3.170 21.121 8.349 1.00 1.00 PROF C +ATOM 1882 O LEU 41 -3.385 21.420 9.526 1.00 1.00 PROF O +ATOM 1883 N ALA 42 -4.179 21.042 7.460 1.00 1.00 PROF N +ATOM 1884 HN ALA 42 -3.991 20.819 6.496 1.00 1.00 PROF H +ATOM 1885 CA ALA 42 -5.564 21.238 7.819 1.00 1.00 PROF C +ATOM 1886 HA ALA 42 -5.647 22.192 8.325 1.00 1.00 PROF H +ATOM 1887 CB ALA 42 -6.449 21.240 6.563 1.00 1.00 PROF C +ATOM 1888 HB1 ALA 42 -6.371 20.269 6.027 1.00 1.00 PROF H +ATOM 1889 HB2 ALA 42 -6.121 22.047 5.873 1.00 1.00 PROF H +ATOM 1890 HB3 ALA 42 -7.513 21.420 6.835 1.00 1.00 PROF H +ATOM 1891 C ALA 42 -6.051 20.182 8.788 1.00 1.00 PROF C +ATOM 1892 O ALA 42 -6.734 20.470 9.765 1.00 1.00 PROF O +ATOM 1893 N GLY 43 -5.652 18.918 8.560 1.00 1.00 PROF N +ATOM 1894 HN GLY 43 -5.105 18.702 7.742 1.00 1.00 PROF H +ATOM 1895 CA GLY 43 -5.994 17.802 9.422 1.00 1.00 PROF C +ATOM 1896 HA1 GLY 43 -5.567 16.909 8.993 1.00 1.00 PROF H +ATOM 1897 HA2 GLY 43 -7.071 17.765 9.510 1.00 1.00 PROF H +ATOM 1898 C GLY 43 -5.427 17.950 10.799 1.00 1.00 PROF C +ATOM 1899 O GLY 43 -6.081 17.643 11.787 1.00 1.00 PROF O +ATOM 1900 N SER 44 -4.195 18.467 10.905 1.00 1.00 PROF N +ATOM 1901 HN SER 44 -3.685 18.715 10.080 1.00 1.00 PROF H +ATOM 1902 CA SER 44 -3.564 18.751 12.182 1.00 1.00 PROF C +ATOM 1903 HA SER 44 -3.562 17.842 12.768 1.00 1.00 PROF H +ATOM 1904 CB SER 44 -2.124 19.252 12.000 1.00 1.00 PROF C +ATOM 1905 HB1 SER 44 -1.632 19.444 12.981 1.00 1.00 PROF H +ATOM 1906 HB2 SER 44 -2.084 20.178 11.388 1.00 1.00 PROF H +ATOM 1907 OG SER 44 -1.383 18.251 11.331 1.00 1.00 PROF O +ATOM 1908 HG1 SER 44 -1.702 18.190 10.415 1.00 1.00 PROF H +ATOM 1909 C SER 44 -4.294 19.796 12.974 1.00 1.00 PROF C +ATOM 1910 O SER 44 -4.593 19.621 14.155 1.00 1.00 PROF O +ATOM 1911 N TYR 45 -4.668 20.902 12.301 1.00 1.00 PROF N +ATOM 1912 HN TYR 45 -4.428 21.018 11.332 1.00 1.00 PROF H +ATOM 1913 CA TYR 45 -5.452 21.949 12.912 1.00 1.00 PROF C +ATOM 1914 HA TYR 45 -4.909 22.300 13.768 1.00 1.00 PROF H +ATOM 1915 CB TYR 45 -5.590 23.092 11.877 1.00 1.00 PROF C +ATOM 1916 HB1 TYR 45 -6.066 22.705 10.953 1.00 1.00 PROF H +ATOM 1917 HB2 TYR 45 -4.607 23.527 11.619 1.00 1.00 PROF H +ATOM 1918 CG TYR 45 -6.430 24.200 12.352 1.00 1.00 PROF C +ATOM 1919 CD1 TYR 45 -5.880 25.232 13.141 1.00 1.00 PROF C +ATOM 1920 HD1 TYR 45 -4.846 25.222 13.444 1.00 1.00 PROF H +ATOM 1921 CE1 TYR 45 -6.702 26.244 13.620 1.00 1.00 PROF C +ATOM 1922 HE1 TYR 45 -6.341 27.001 14.304 1.00 1.00 PROF H +ATOM 1923 CZ TYR 45 -8.051 26.043 13.456 1.00 1.00 PROF C +ATOM 1924 OH TYR 45 -8.761 26.337 14.567 1.00 1.00 PROF O +ATOM 1925 HH TYR 45 -8.719 27.299 14.626 1.00 1.00 PROF H +ATOM 1926 CD2 TYR 45 -7.797 24.201 12.015 1.00 1.00 PROF C +ATOM 1927 HD2 TYR 45 -8.245 23.415 11.426 1.00 1.00 PROF H +ATOM 1928 CE2 TYR 45 -8.628 25.144 12.578 1.00 1.00 PROF C +ATOM 1929 HE2 TYR 45 -9.700 25.076 12.450 1.00 1.00 PROF H +ATOM 1930 C TYR 45 -6.820 21.483 13.401 1.00 1.00 PROF C +ATOM 1931 O TYR 45 -7.236 21.723 14.537 1.00 1.00 PROF O +ATOM 1932 N LEU 46 -7.539 20.767 12.526 1.00 1.00 PROF N +ATOM 1933 HN LEU 46 -7.193 20.592 11.599 1.00 1.00 PROF H +ATOM 1934 CA LEU 46 -8.862 20.269 12.804 1.00 1.00 PROF C +ATOM 1935 HA LEU 46 -9.431 21.077 13.240 1.00 1.00 PROF H +ATOM 1936 CB LEU 46 -9.541 19.787 11.507 1.00 1.00 PROF C +ATOM 1937 HB1 LEU 46 -10.492 19.260 11.753 1.00 1.00 PROF H +ATOM 1938 HB2 LEU 46 -8.867 19.067 10.992 1.00 1.00 PROF H +ATOM 1939 CG LEU 46 -9.893 20.928 10.536 1.00 1.00 PROF C +ATOM 1940 HG LEU 46 -8.984 21.544 10.343 1.00 1.00 PROF H +ATOM 1941 CD1 LEU 46 -10.352 20.345 9.193 1.00 1.00 PROF C +ATOM 1942 HD11 LEU 46 -11.248 19.706 9.345 1.00 1.00 PROF H +ATOM 1943 HD12 LEU 46 -9.546 19.718 8.751 1.00 1.00 PROF H +ATOM 1944 HD13 LEU 46 -10.608 21.154 8.478 1.00 1.00 PROF H +ATOM 1945 CD2 LEU 46 -10.977 21.829 11.141 1.00 1.00 PROF C +ATOM 1946 HD21 LEU 46 -10.634 22.286 12.092 1.00 1.00 PROF H +ATOM 1947 HD22 LEU 46 -11.888 21.227 11.351 1.00 1.00 PROF H +ATOM 1948 HD23 LEU 46 -11.250 22.644 10.441 1.00 1.00 PROF H +ATOM 1949 C LEU 46 -8.900 19.170 13.833 1.00 1.00 PROF C +ATOM 1950 O LEU 46 -9.850 19.066 14.601 1.00 1.00 PROF O +ATOM 1951 N ALA 47 -7.869 18.315 13.897 1.00 1.00 PROF N +ATOM 1952 HN ALA 47 -7.107 18.379 13.250 1.00 1.00 PROF H +ATOM 1953 CA ALA 47 -7.784 17.267 14.884 1.00 1.00 PROF C +ATOM 1954 HA ALA 47 -8.684 16.669 14.813 1.00 1.00 PROF H +ATOM 1955 CB ALA 47 -6.551 16.389 14.628 1.00 1.00 PROF C +ATOM 1956 HB1 ALA 47 -5.616 16.983 14.705 1.00 1.00 PROF H +ATOM 1957 HB2 ALA 47 -6.600 15.950 13.610 1.00 1.00 PROF H +ATOM 1958 HB3 ALA 47 -6.513 15.559 15.363 1.00 1.00 PROF H +ATOM 1959 C ALA 47 -7.714 17.818 16.290 1.00 1.00 PROF C +ATOM 1960 O ALA 47 -8.426 17.379 17.186 1.00 1.00 PROF O +ATOM 1961 N VAL 48 -6.892 18.866 16.501 1.00 1.00 PROF N +ATOM 1962 HN VAL 48 -6.338 19.237 15.757 1.00 1.00 PROF H +ATOM 1963 CA VAL 48 -6.804 19.525 17.792 1.00 1.00 PROF C +ATOM 1964 HA VAL 48 -6.597 18.768 18.533 1.00 1.00 PROF H +ATOM 1965 CB VAL 48 -5.716 20.588 17.821 1.00 1.00 PROF C +ATOM 1966 HB VAL 48 -5.878 21.315 16.992 1.00 1.00 PROF H +ATOM 1967 CG1 VAL 48 -5.732 21.346 19.162 1.00 1.00 PROF C +ATOM 1968 HG11 VAL 48 -5.727 20.620 20.000 1.00 1.00 PROF H +ATOM 1969 HG12 VAL 48 -6.627 21.995 19.256 1.00 1.00 PROF H +ATOM 1970 HG13 VAL 48 -4.825 21.980 19.242 1.00 1.00 PROF H +ATOM 1971 CG2 VAL 48 -4.349 19.912 17.616 1.00 1.00 PROF C +ATOM 1972 HG21 VAL 48 -4.307 19.394 16.636 1.00 1.00 PROF H +ATOM 1973 HG22 VAL 48 -4.152 19.174 18.421 1.00 1.00 PROF H +ATOM 1974 HG23 VAL 48 -3.549 20.681 17.638 1.00 1.00 PROF H +ATOM 1975 C VAL 48 -8.118 20.149 18.179 1.00 1.00 PROF C +ATOM 1976 O VAL 48 -8.578 20.046 19.318 1.00 1.00 PROF O +ATOM 1977 N LEU 49 -8.766 20.779 17.192 1.00 1.00 PROF N +ATOM 1978 HN LEU 49 -8.382 20.851 16.270 1.00 1.00 PROF H +ATOM 1979 CA LEU 49 -10.049 21.370 17.374 1.00 1.00 PROF C +ATOM 1980 HA LEU 49 -9.980 22.092 18.177 1.00 1.00 PROF H +ATOM 1981 CB LEU 49 -10.366 21.984 16.009 1.00 1.00 PROF C +ATOM 1982 HB1 LEU 49 -10.571 21.221 15.234 1.00 1.00 PROF H +ATOM 1983 HB2 LEU 49 -9.538 22.638 15.673 1.00 1.00 PROF H +ATOM 1984 CG LEU 49 -11.516 22.909 16.054 1.00 1.00 PROF C +ATOM 1985 HG LEU 49 -12.368 22.283 16.413 1.00 1.00 PROF H +ATOM 1986 CD1 LEU 49 -11.089 24.048 17.058 1.00 1.00 PROF C +ATOM 1987 HD11 LEU 49 -10.073 24.435 16.934 1.00 1.00 PROF H +ATOM 1988 HD12 LEU 49 -11.324 23.762 18.114 1.00 1.00 PROF H +ATOM 1989 HD13 LEU 49 -11.611 24.999 16.876 1.00 1.00 PROF H +ATOM 1990 CD2 LEU 49 -11.883 23.306 14.602 1.00 1.00 PROF C +ATOM 1991 HD21 LEU 49 -12.047 22.419 13.952 1.00 1.00 PROF H +ATOM 1992 HD22 LEU 49 -11.137 24.004 14.188 1.00 1.00 PROF H +ATOM 1993 HD23 LEU 49 -12.837 23.813 14.511 1.00 1.00 PROF H +ATOM 1994 C LEU 49 -11.123 20.385 17.780 1.00 1.00 PROF C +ATOM 1995 O LEU 49 -11.916 20.634 18.674 1.00 1.00 PROF O +ATOM 1996 N ALA 50 -11.153 19.217 17.134 1.00 1.00 PROF N +ATOM 1997 HN ALA 50 -10.493 19.041 16.405 1.00 1.00 PROF H +ATOM 1998 CA ALA 50 -12.094 18.169 17.443 1.00 1.00 PROF C +ATOM 1999 HA ALA 50 -13.071 18.621 17.554 1.00 1.00 PROF H +ATOM 2000 CB ALA 50 -12.120 17.167 16.274 1.00 1.00 PROF C +ATOM 2001 HB1 ALA 50 -11.117 16.718 16.115 1.00 1.00 PROF H +ATOM 2002 HB2 ALA 50 -12.423 17.685 15.340 1.00 1.00 PROF H +ATOM 2003 HB3 ALA 50 -12.845 16.350 16.479 1.00 1.00 PROF H +ATOM 2004 C ALA 50 -11.843 17.436 18.753 1.00 1.00 PROF C +ATOM 2005 O ALA 50 -12.799 17.017 19.407 1.00 1.00 PROF O +ATOM 2006 N GLU 51 -10.570 17.249 19.148 1.00 1.00 PROF N +ATOM 2007 HN GLU 51 -9.819 17.542 18.561 1.00 1.00 PROF H +ATOM 2008 CA GLU 51 -10.229 16.433 20.300 1.00 1.00 PROF C +ATOM 2009 HA GLU 51 -10.982 15.671 20.431 1.00 1.00 PROF H +ATOM 2010 CB GLU 51 -8.875 15.733 20.065 1.00 1.00 PROF C +ATOM 2011 HB1 GLU 51 -8.562 15.188 20.985 1.00 1.00 PROF H +ATOM 2012 HB2 GLU 51 -8.105 16.511 19.850 1.00 1.00 PROF H +ATOM 2013 CG GLU 51 -8.914 14.732 18.883 1.00 1.00 PROF C +ATOM 2014 HG1 GLU 51 -7.882 14.432 18.637 1.00 1.00 PROF H +ATOM 2015 HG2 GLU 51 -9.348 15.208 17.984 1.00 1.00 PROF H +ATOM 2016 CD GLU 51 -9.703 13.476 19.196 1.00 1.00 PROF C +ATOM 2017 OE1 GLU 51 -9.296 12.720 20.114 1.00 1.00 PROF O +ATOM 2018 OE2 GLU 51 -10.714 13.211 18.497 1.00 1.00 PROF O +ATOM 2019 C GLU 51 -10.146 17.155 21.628 1.00 1.00 PROF C +ATOM 2020 O GLU 51 -10.447 16.579 22.682 1.00 1.00 PROF O +ATOM 2021 N ARG 52 -9.758 18.453 21.665 1.00 1.00 PROF N +ATOM 2022 HN ARG 52 -9.527 18.974 20.839 1.00 1.00 PROF H +ATOM 2023 CA ARG 52 -9.840 19.180 22.916 1.00 1.00 PROF C +ATOM 2024 HA ARG 52 -9.277 18.622 23.658 1.00 1.00 PROF H +ATOM 2025 CB ARG 52 -9.272 20.612 22.842 1.00 1.00 PROF C +ATOM 2026 HB1 ARG 52 -9.526 21.155 23.782 1.00 1.00 PROF H +ATOM 2027 HB2 ARG 52 -9.772 21.141 21.997 1.00 1.00 PROF H +ATOM 2028 CG ARG 52 -7.749 20.680 22.654 1.00 1.00 PROF C +ATOM 2029 HG1 ARG 52 -7.501 20.328 21.627 1.00 1.00 PROF H +ATOM 2030 HG2 ARG 52 -7.269 19.992 23.384 1.00 1.00 PROF H +ATOM 2031 CD ARG 52 -7.242 22.109 22.862 1.00 1.00 PROF C +ATOM 2032 HD1 ARG 52 -7.530 22.451 23.884 1.00 1.00 PROF H +ATOM 2033 HD2 ARG 52 -7.676 22.782 22.090 1.00 1.00 PROF H +ATOM 2034 NE ARG 52 -5.754 22.127 22.735 1.00 1.00 PROF N +ATOM 2035 HE ARG 52 -5.280 21.363 22.281 1.00 1.00 PROF H +ATOM 2036 CZ ARG 52 -4.976 23.129 23.112 1.00 1.00 PROF C +ATOM 2037 NH1 ARG 52 -5.467 24.189 23.699 1.00 1.00 PROF N +ATOM 2038 HH11 ARG 52 -6.445 24.177 23.867 1.00 1.00 PROF H +ATOM 2039 HH12 ARG 52 -4.876 24.849 24.155 1.00 1.00 PROF H +ATOM 2040 NH2 ARG 52 -3.678 23.040 22.954 1.00 1.00 PROF N +ATOM 2041 HH21 ARG 52 -3.322 22.174 22.598 1.00 1.00 PROF H +ATOM 2042 HH22 ARG 52 -3.116 23.790 23.295 1.00 1.00 PROF H +ATOM 2043 C ARG 52 -11.275 19.264 23.385 1.00 1.00 PROF C +ATOM 2044 O ARG 52 -12.180 19.520 22.603 1.00 1.00 PROF O +ATOM 2045 N GLY 53 -11.527 19.016 24.680 1.00 1.00 PROF N +ATOM 2046 HN GLY 53 -10.805 18.813 25.335 1.00 1.00 PROF H +ATOM 2047 CA GLY 53 -12.899 18.949 25.148 1.00 1.00 PROF C +ATOM 2048 HA1 GLY 53 -13.588 19.335 24.419 1.00 1.00 PROF H +ATOM 2049 HA2 GLY 53 -12.952 19.508 26.048 1.00 1.00 PROF H +ATOM 2050 C GLY 53 -13.334 17.554 25.435 1.00 1.00 PROF C +ATOM 2051 O GLY 53 -14.400 17.331 26.003 1.00 1.00 PROF O +ATOM 2052 N ALA 54 -12.516 16.565 25.031 1.00 1.00 PROF N +ATOM 2053 HN ALA 54 -11.694 16.779 24.495 1.00 1.00 PROF H +ATOM 2054 CA ALA 54 -12.791 15.165 25.255 1.00 1.00 PROF C +ATOM 2055 HA ALA 54 -13.815 15.038 25.555 1.00 1.00 PROF H +ATOM 2056 CB ALA 54 -12.628 14.347 23.963 1.00 1.00 PROF C +ATOM 2057 HB1 ALA 54 -11.597 14.442 23.558 1.00 1.00 PROF H +ATOM 2058 HB2 ALA 54 -13.330 14.726 23.194 1.00 1.00 PROF H +ATOM 2059 HB3 ALA 54 -12.830 13.272 24.154 1.00 1.00 PROF H +ATOM 2060 C ALA 54 -11.851 14.636 26.324 1.00 1.00 PROF C +ATOM 2061 O ALA 54 -10.647 14.545 26.069 1.00 1.00 PROF O +ATOM 2062 N PRO 55 -12.311 14.312 27.526 1.00 1.00 PROF N +ATOM 2063 CD PRO 55 -13.698 14.476 27.979 1.00 1.00 PROF C +ATOM 2064 HD1 PRO 55 -14.258 13.542 27.731 1.00 1.00 PROF H +ATOM 2065 HD2 PRO 55 -14.215 15.364 27.553 1.00 1.00 PROF H +ATOM 2066 CA PRO 55 -11.463 13.826 28.608 1.00 1.00 PROF C +ATOM 2067 HA PRO 55 -10.762 14.602 28.881 1.00 1.00 PROF H +ATOM 2068 CB PRO 55 -12.464 13.566 29.730 1.00 1.00 PROF C +ATOM 2069 HB1 PRO 55 -12.019 13.624 30.738 1.00 1.00 PROF H +ATOM 2070 HB2 PRO 55 -12.903 12.562 29.580 1.00 1.00 PROF H +ATOM 2071 CG PRO 55 -13.542 14.617 29.481 1.00 1.00 PROF C +ATOM 2072 HG1 PRO 55 -14.471 14.440 30.049 1.00 1.00 PROF H +ATOM 2073 HG2 PRO 55 -13.154 15.631 29.726 1.00 1.00 PROF H +ATOM 2074 C PRO 55 -10.653 12.603 28.234 1.00 1.00 PROF C +ATOM 2075 O PRO 55 -11.209 11.620 27.746 1.00 1.00 PROF O +ATOM 2076 N GLY 56 -9.330 12.680 28.430 1.00 1.00 PROF N +ATOM 2077 HN GLY 56 -8.930 13.488 28.851 1.00 1.00 PROF H +ATOM 2078 CA GLY 56 -8.422 11.591 28.111 1.00 1.00 PROF C +ATOM 2079 HA1 GLY 56 -8.974 10.665 28.096 1.00 1.00 PROF H +ATOM 2080 HA2 GLY 56 -7.655 11.578 28.868 1.00 1.00 PROF H +ATOM 2081 C GLY 56 -7.744 11.724 26.765 1.00 1.00 PROF C +ATOM 2082 O GLY 56 -6.754 11.054 26.496 1.00 1.00 PROF O +ATOM 2083 N ALA 57 -8.243 12.593 25.864 1.00 1.00 PROF N +ATOM 2084 HN ALA 57 -9.063 13.139 26.037 1.00 1.00 PROF H +ATOM 2085 CA ALA 57 -7.654 12.771 24.555 1.00 1.00 PROF C +ATOM 2086 HA ALA 57 -7.647 11.804 24.068 1.00 1.00 PROF H +ATOM 2087 CB ALA 57 -8.500 13.737 23.715 1.00 1.00 PROF C +ATOM 2088 HB1 ALA 57 -8.561 14.731 24.205 1.00 1.00 PROF H +ATOM 2089 HB2 ALA 57 -9.528 13.337 23.595 1.00 1.00 PROF H +ATOM 2090 HB3 ALA 57 -8.065 13.861 22.701 1.00 1.00 PROF H +ATOM 2091 C ALA 57 -6.215 13.269 24.585 1.00 1.00 PROF C +ATOM 2092 O ALA 57 -5.827 14.084 25.423 1.00 1.00 PROF O +ATOM 2093 N GLN 58 -5.371 12.745 23.682 1.00 1.00 PROF N +ATOM 2094 HN GLN 58 -5.708 12.041 23.047 1.00 1.00 PROF H +ATOM 2095 CA GLN 58 -3.972 13.112 23.623 1.00 1.00 PROF C +ATOM 2096 HA GLN 58 -3.720 13.765 24.449 1.00 1.00 PROF H +ATOM 2097 CB GLN 58 -3.079 11.853 23.689 1.00 1.00 PROF C +ATOM 2098 HB1 GLN 58 -2.025 12.118 23.447 1.00 1.00 PROF H +ATOM 2099 HB2 GLN 58 -3.428 11.127 22.917 1.00 1.00 PROF H +ATOM 2100 CG GLN 58 -3.107 11.165 25.071 1.00 1.00 PROF C +ATOM 2101 HG1 GLN 58 -4.121 10.769 25.283 1.00 1.00 PROF H +ATOM 2102 HG2 GLN 58 -2.844 11.904 25.854 1.00 1.00 PROF H +ATOM 2103 CD GLN 58 -2.112 10.007 25.085 1.00 1.00 PROF C +ATOM 2104 OE1 GLN 58 -2.086 9.147 24.211 1.00 1.00 PROF O +ATOM 2105 NE2 GLN 58 -1.172 10.013 26.060 1.00 1.00 PROF N +ATOM 2106 HE21 GLN 58 -0.463 9.317 26.001 1.00 1.00 PROF H +ATOM 2107 HE22 GLN 58 -1.241 10.667 26.803 1.00 1.00 PROF H +ATOM 2108 C GLN 58 -3.589 13.867 22.374 1.00 1.00 PROF C +ATOM 2109 O GLN 58 -2.535 14.506 22.326 1.00 1.00 PROF O +ATOM 2110 N LEU 59 -4.427 13.869 21.332 1.00 1.00 PROF N +ATOM 2111 HN LEU 59 -5.300 13.374 21.379 1.00 1.00 PROF H +ATOM 2112 CA LEU 59 -4.149 14.571 20.091 1.00 1.00 PROF C +ATOM 2113 HA LEU 59 -3.086 14.554 19.893 1.00 1.00 PROF H +ATOM 2114 CB LEU 59 -4.902 13.838 18.955 1.00 1.00 PROF C +ATOM 2115 HB1 LEU 59 -5.990 13.953 19.129 1.00 1.00 PROF H +ATOM 2116 HB2 LEU 59 -4.675 12.752 19.051 1.00 1.00 PROF H +ATOM 2117 CG LEU 59 -4.597 14.219 17.496 1.00 1.00 PROF C +ATOM 2118 HG LEU 59 -4.892 15.279 17.306 1.00 1.00 PROF H +ATOM 2119 CD1 LEU 59 -3.109 14.058 17.188 1.00 1.00 PROF C +ATOM 2120 HD11 LEU 59 -2.760 13.052 17.504 1.00 1.00 PROF H +ATOM 2121 HD12 LEU 59 -2.510 14.830 17.713 1.00 1.00 PROF H +ATOM 2122 HD13 LEU 59 -2.940 14.165 16.097 1.00 1.00 PROF H +ATOM 2123 CD2 LEU 59 -5.422 13.314 16.563 1.00 1.00 PROF C +ATOM 2124 HD21 LEU 59 -6.507 13.442 16.769 1.00 1.00 PROF H +ATOM 2125 HD22 LEU 59 -5.153 12.250 16.717 1.00 1.00 PROF H +ATOM 2126 HD23 LEU 59 -5.240 13.577 15.499 1.00 1.00 PROF H +ATOM 2127 C LEU 59 -4.578 16.028 20.221 1.00 1.00 PROF C +ATOM 2128 O LEU 59 -5.531 16.475 19.591 1.00 1.00 PROF O +ATOM 2129 N ILE 60 -3.910 16.802 21.105 1.00 1.00 PROF N +ATOM 2130 HN ILE 60 -3.183 16.369 21.635 1.00 1.00 PROF H +ATOM 2131 CA ILE 60 -4.445 18.101 21.529 1.00 1.00 PROF C +ATOM 2132 HA ILE 60 -5.258 18.385 20.875 1.00 1.00 PROF H +ATOM 2133 CB ILE 60 -4.964 18.042 22.968 1.00 1.00 PROF C +ATOM 2134 HB ILE 60 -5.315 19.050 23.285 1.00 1.00 PROF H +ATOM 2135 CG2 ILE 60 -6.181 17.096 23.019 1.00 1.00 PROF C +ATOM 2136 HG21 ILE 60 -5.855 16.039 22.916 1.00 1.00 PROF H +ATOM 2137 HG22 ILE 60 -6.900 17.327 22.205 1.00 1.00 PROF H +ATOM 2138 HG23 ILE 60 -6.706 17.188 23.993 1.00 1.00 PROF H +ATOM 2139 CG1 ILE 60 -3.867 17.588 23.956 1.00 1.00 PROF C +ATOM 2140 HG11 ILE 60 -3.006 18.289 23.895 1.00 1.00 PROF H +ATOM 2141 HG12 ILE 60 -3.511 16.575 23.670 1.00 1.00 PROF H +ATOM 2142 CD ILE 60 -4.342 17.520 25.412 1.00 1.00 PROF C +ATOM 2143 HD1 ILE 60 -5.064 16.685 25.552 1.00 1.00 PROF H +ATOM 2144 HD2 ILE 60 -4.829 18.472 25.712 1.00 1.00 PROF H +ATOM 2145 HD3 ILE 60 -3.482 17.332 26.087 1.00 1.00 PROF H +ATOM 2146 C ILE 60 -3.492 19.279 21.418 1.00 1.00 PROF C +ATOM 2147 O ILE 60 -3.799 20.398 21.840 1.00 1.00 PROF O +ATOM 2148 N THR 61 -2.302 19.086 20.850 1.00 1.00 PROF N +ATOM 2149 HN THR 61 -2.023 18.182 20.542 1.00 1.00 PROF H +ATOM 2150 CA THR 61 -1.330 20.141 20.627 1.00 1.00 PROF C +ATOM 2151 HA THR 61 -1.815 21.101 20.703 1.00 1.00 PROF H +ATOM 2152 CB THR 61 -0.132 20.126 21.579 1.00 1.00 PROF C +ATOM 2153 HB THR 61 0.676 20.815 21.236 1.00 1.00 PROF H +ATOM 2154 OG1 THR 61 0.357 18.812 21.740 1.00 1.00 PROF O +ATOM 2155 HG1 THR 61 1.261 18.805 21.372 1.00 1.00 PROF H +ATOM 2156 CG2 THR 61 -0.564 20.552 22.988 1.00 1.00 PROF C +ATOM 2157 HG21 THR 61 -1.344 19.863 23.379 1.00 1.00 PROF H +ATOM 2158 HG22 THR 61 -0.966 21.582 22.988 1.00 1.00 PROF H +ATOM 2159 HG23 THR 61 0.304 20.517 23.685 1.00 1.00 PROF H +ATOM 2160 C THR 61 -0.874 19.997 19.195 1.00 1.00 PROF C +ATOM 2161 O THR 61 -0.723 18.891 18.682 1.00 1.00 PROF O +ATOM 2162 N TYR 62 -0.670 21.108 18.466 1.00 1.00 PROF N +ATOM 2163 HN TYR 62 -0.768 22.020 18.855 1.00 1.00 PROF H +ATOM 2164 CA TYR 62 -0.363 21.091 17.041 1.00 1.00 PROF C +ATOM 2165 HA TYR 62 -1.156 20.520 16.572 1.00 1.00 PROF H +ATOM 2166 CB TYR 62 -0.364 22.508 16.419 1.00 1.00 PROF C +ATOM 2167 HB1 TYR 62 -0.188 22.466 15.322 1.00 1.00 PROF H +ATOM 2168 HB2 TYR 62 0.413 23.157 16.881 1.00 1.00 PROF H +ATOM 2169 CG TYR 62 -1.729 23.083 16.657 1.00 1.00 PROF C +ATOM 2170 CD1 TYR 62 -1.950 23.797 17.830 1.00 1.00 PROF C +ATOM 2171 HD1 TYR 62 -1.090 24.097 18.420 1.00 1.00 PROF H +ATOM 2172 CE1 TYR 62 -3.269 24.121 18.213 1.00 1.00 PROF C +ATOM 2173 HE1 TYR 62 -3.479 24.669 19.118 1.00 1.00 PROF H +ATOM 2174 CZ TYR 62 -4.278 24.108 17.267 1.00 1.00 PROF C +ATOM 2175 OH TYR 62 -5.459 24.835 17.517 1.00 1.00 PROF O +ATOM 2176 HH TYR 62 -6.131 24.526 16.872 1.00 1.00 PROF H +ATOM 2177 CD2 TYR 62 -2.828 22.811 15.821 1.00 1.00 PROF C +ATOM 2178 HD2 TYR 62 -2.708 22.156 14.974 1.00 1.00 PROF H +ATOM 2179 CE2 TYR 62 -4.086 23.376 16.105 1.00 1.00 PROF C +ATOM 2180 HE2 TYR 62 -4.938 23.229 15.472 1.00 1.00 PROF H +ATOM 2181 C TYR 62 0.892 20.362 16.603 1.00 1.00 PROF C +ATOM 2182 O TYR 62 0.817 19.685 15.579 1.00 1.00 PROF O +ATOM 2183 N PRO 63 2.038 20.392 17.293 1.00 1.00 PROF N +ATOM 2184 CD PRO 63 2.346 21.300 18.408 1.00 1.00 PROF C +ATOM 2185 HD1 PRO 63 2.182 20.736 19.349 1.00 1.00 PROF H +ATOM 2186 HD2 PRO 63 1.734 22.225 18.430 1.00 1.00 PROF H +ATOM 2187 CA PRO 63 3.252 19.775 16.771 1.00 1.00 PROF C +ATOM 2188 HA PRO 63 3.451 20.127 15.768 1.00 1.00 PROF H +ATOM 2189 CB PRO 63 4.330 20.223 17.775 1.00 1.00 PROF C +ATOM 2190 HB1 PRO 63 5.345 20.273 17.332 1.00 1.00 PROF H +ATOM 2191 HB2 PRO 63 4.367 19.556 18.662 1.00 1.00 PROF H +ATOM 2192 CG PRO 63 3.823 21.592 18.231 1.00 1.00 PROF C +ATOM 2193 HG1 PRO 63 4.322 21.962 19.147 1.00 1.00 PROF H +ATOM 2194 HG2 PRO 63 3.960 22.337 17.414 1.00 1.00 PROF H +ATOM 2195 C PRO 63 3.121 18.270 16.716 1.00 1.00 PROF C +ATOM 2196 O PRO 63 3.434 17.668 15.690 1.00 1.00 PROF O +ATOM 2197 N ARG 64 2.600 17.615 17.768 1.00 1.00 PROF N +ATOM 2198 HN ARG 64 2.263 18.082 18.580 1.00 1.00 PROF H +ATOM 2199 CA ARG 64 2.389 16.193 17.695 1.00 1.00 PROF C +ATOM 2200 HA ARG 64 3.255 15.743 17.232 1.00 1.00 PROF H +ATOM 2201 CB ARG 64 2.238 15.599 19.102 1.00 1.00 PROF C +ATOM 2202 HB1 ARG 64 3.166 15.859 19.653 1.00 1.00 PROF H +ATOM 2203 HB2 ARG 64 2.226 14.496 19.030 1.00 1.00 PROF H +ATOM 2204 CG ARG 64 1.002 16.048 19.906 1.00 1.00 PROF C +ATOM 2205 HG1 ARG 64 0.080 15.598 19.473 1.00 1.00 PROF H +ATOM 2206 HG2 ARG 64 0.871 17.147 19.841 1.00 1.00 PROF H +ATOM 2207 CD ARG 64 1.092 15.622 21.377 1.00 1.00 PROF C +ATOM 2208 HD1 ARG 64 1.209 14.515 21.426 1.00 1.00 PROF H +ATOM 2209 HD2 ARG 64 0.201 15.958 21.949 1.00 1.00 PROF H +ATOM 2210 NE ARG 64 2.293 16.285 21.970 1.00 1.00 PROF N +ATOM 2211 HE ARG 64 2.796 16.932 21.411 1.00 1.00 PROF H +ATOM 2212 CZ ARG 64 2.829 15.935 23.130 1.00 1.00 PROF C +ATOM 2213 NH1 ARG 64 2.297 15.003 23.879 1.00 1.00 PROF N +ATOM 2214 HH11 ARG 64 2.862 14.624 24.603 1.00 1.00 PROF H +ATOM 2215 HH12 ARG 64 1.329 14.757 23.765 1.00 1.00 PROF H +ATOM 2216 NH2 ARG 64 3.961 16.483 23.539 1.00 1.00 PROF N +ATOM 2217 HH21 ARG 64 4.297 16.352 24.474 1.00 1.00 PROF H +ATOM 2218 HH22 ARG 64 4.449 17.097 22.943 1.00 1.00 PROF H +ATOM 2219 C ARG 64 1.204 15.805 16.840 1.00 1.00 PROF C +ATOM 2220 O ARG 64 1.162 14.709 16.292 1.00 1.00 PROF O +ATOM 2221 N ALA 65 0.222 16.706 16.645 1.00 1.00 PROF N +ATOM 2222 HN ALA 65 0.262 17.612 17.061 1.00 1.00 PROF H +ATOM 2223 CA ALA 65 -0.877 16.483 15.734 1.00 1.00 PROF C +ATOM 2224 HA ALA 65 -1.295 15.521 15.975 1.00 1.00 PROF H +ATOM 2225 CB ALA 65 -1.971 17.553 15.891 1.00 1.00 PROF C +ATOM 2226 HB1 ALA 65 -1.582 18.556 15.622 1.00 1.00 PROF H +ATOM 2227 HB2 ALA 65 -2.330 17.584 16.940 1.00 1.00 PROF H +ATOM 2228 HB3 ALA 65 -2.841 17.324 15.236 1.00 1.00 PROF H +ATOM 2229 C ALA 65 -0.417 16.393 14.293 1.00 1.00 PROF C +ATOM 2230 O ALA 65 -0.926 15.591 13.514 1.00 1.00 PROF O +ATOM 2231 N LEU 66 0.593 17.196 13.907 1.00 1.00 PROF N +ATOM 2232 HN LEU 66 0.996 17.853 14.544 1.00 1.00 PROF H +ATOM 2233 CA LEU 66 1.201 17.102 12.598 1.00 1.00 PROF C +ATOM 2234 HA LEU 66 0.421 17.094 11.869 1.00 1.00 PROF H +ATOM 2235 CB LEU 66 2.150 18.282 12.337 1.00 1.00 PROF C +ATOM 2236 HB1 LEU 66 2.963 18.262 13.095 1.00 1.00 PROF H +ATOM 2237 HB2 LEU 66 1.577 19.225 12.482 1.00 1.00 PROF H +ATOM 2238 CG LEU 66 2.773 18.311 10.925 1.00 1.00 PROF C +ATOM 2239 HG LEU 66 3.385 17.389 10.774 1.00 1.00 PROF H +ATOM 2240 CD1 LEU 66 1.703 18.357 9.822 1.00 1.00 PROF C +ATOM 2241 HD11 LEU 66 0.972 19.166 10.029 1.00 1.00 PROF H +ATOM 2242 HD12 LEU 66 1.146 17.400 9.772 1.00 1.00 PROF H +ATOM 2243 HD13 LEU 66 2.164 18.530 8.828 1.00 1.00 PROF H +ATOM 2244 CD2 LEU 66 3.702 19.525 10.814 1.00 1.00 PROF C +ATOM 2245 HD21 LEU 66 4.493 19.470 11.593 1.00 1.00 PROF H +ATOM 2246 HD22 LEU 66 3.119 20.457 10.974 1.00 1.00 PROF H +ATOM 2247 HD23 LEU 66 4.180 19.561 9.814 1.00 1.00 PROF H +ATOM 2248 C LEU 66 1.913 15.802 12.382 1.00 1.00 PROF C +ATOM 2249 O LEU 66 1.759 15.133 11.360 1.00 1.00 PROF O +ATOM 2250 N TRP 67 2.661 15.355 13.401 1.00 1.00 PROF N +ATOM 2251 HN TRP 67 2.731 15.928 14.213 1.00 1.00 PROF H +ATOM 2252 CA TRP 67 3.299 14.058 13.389 1.00 1.00 PROF C +ATOM 2253 HA TRP 67 3.956 14.016 12.530 1.00 1.00 PROF H +ATOM 2254 CB TRP 67 4.111 13.852 14.696 1.00 1.00 PROF C +ATOM 2255 HB1 TRP 67 3.492 14.234 15.535 1.00 1.00 PROF H +ATOM 2256 HB2 TRP 67 5.016 14.490 14.638 1.00 1.00 PROF H +ATOM 2257 CG TRP 67 4.514 12.443 15.025 1.00 1.00 PROF C +ATOM 2258 CD1 TRP 67 4.105 11.721 16.116 1.00 1.00 PROF C +ATOM 2259 HD1 TRP 67 3.439 12.091 16.888 1.00 1.00 PROF H +ATOM 2260 NE1 TRP 67 4.670 10.465 16.080 1.00 1.00 PROF N +ATOM 2261 HE1 TRP 67 4.495 9.737 16.731 1.00 1.00 PROF H +ATOM 2262 CE2 TRP 67 5.406 10.338 14.939 1.00 1.00 PROF C +ATOM 2263 CD2 TRP 67 5.326 11.561 14.232 1.00 1.00 PROF C +ATOM 2264 CE3 TRP 67 5.989 11.694 13.009 1.00 1.00 PROF C +ATOM 2265 HE3 TRP 67 5.955 12.605 12.429 1.00 1.00 PROF H +ATOM 2266 CZ3 TRP 67 6.751 10.621 12.538 1.00 1.00 PROF C +ATOM 2267 HZ3 TRP 67 7.286 10.712 11.598 1.00 1.00 PROF H +ATOM 2268 CZ2 TRP 67 6.161 9.281 14.469 1.00 1.00 PROF C +ATOM 2269 HZ2 TRP 67 6.213 8.365 15.033 1.00 1.00 PROF H +ATOM 2270 CH2 TRP 67 6.838 9.435 13.257 1.00 1.00 PROF C +ATOM 2271 HH2 TRP 67 7.439 8.621 12.874 1.00 1.00 PROF H +ATOM 2272 C TRP 67 2.296 12.941 13.225 1.00 1.00 PROF C +ATOM 2273 O TRP 67 2.448 12.060 12.381 1.00 1.00 PROF O +ATOM 2274 N TRP 68 1.187 13.016 13.989 1.00 1.00 PROF N +ATOM 2275 HN TRP 68 1.098 13.752 14.667 1.00 1.00 PROF H +ATOM 2276 CA TRP 68 0.093 12.084 13.889 1.00 1.00 PROF C +ATOM 2277 HA TRP 68 0.480 11.103 14.122 1.00 1.00 PROF H +ATOM 2278 CB TRP 68 -1.034 12.405 14.907 1.00 1.00 PROF C +ATOM 2279 HB1 TRP 68 -1.212 13.499 14.872 1.00 1.00 PROF H +ATOM 2280 HB2 TRP 68 -0.676 12.171 15.932 1.00 1.00 PROF H +ATOM 2281 CG TRP 68 -2.348 11.721 14.658 1.00 1.00 PROF C +ATOM 2282 CD1 TRP 68 -2.655 10.423 14.953 1.00 1.00 PROF C +ATOM 2283 HD1 TRP 68 -1.985 9.756 15.473 1.00 1.00 PROF H +ATOM 2284 NE1 TRP 68 -3.886 10.108 14.426 1.00 1.00 PROF N +ATOM 2285 HE1 TRP 68 -4.325 9.234 14.403 1.00 1.00 PROF H +ATOM 2286 CE2 TRP 68 -4.380 11.187 13.754 1.00 1.00 PROF C +ATOM 2287 CD2 TRP 68 -3.441 12.232 13.871 1.00 1.00 PROF C +ATOM 2288 CE3 TRP 68 -3.697 13.456 13.249 1.00 1.00 PROF C +ATOM 2289 HE3 TRP 68 -2.992 14.270 13.323 1.00 1.00 PROF H +ATOM 2290 CZ3 TRP 68 -4.890 13.620 12.542 1.00 1.00 PROF C +ATOM 2291 HZ3 TRP 68 -5.112 14.573 12.079 1.00 1.00 PROF H +ATOM 2292 CZ2 TRP 68 -5.553 11.339 13.035 1.00 1.00 PROF C +ATOM 2293 HZ2 TRP 68 -6.243 10.522 12.930 1.00 1.00 PROF H +ATOM 2294 CH2 TRP 68 -5.807 12.576 12.435 1.00 1.00 PROF C +ATOM 2295 HH2 TRP 68 -6.728 12.727 11.886 1.00 1.00 PROF H +ATOM 2296 C TRP 68 -0.484 12.031 12.490 1.00 1.00 PROF C +ATOM 2297 O TRP 68 -0.741 10.951 11.964 1.00 1.00 PROF O +ATOM 2298 N SER 69 -0.693 13.196 11.852 1.00 1.00 PROF N +ATOM 2299 HN SER 69 -0.504 14.067 12.309 1.00 1.00 PROF H +ATOM 2300 CA SER 69 -1.260 13.251 10.518 1.00 1.00 PROF C +ATOM 2301 HA SER 69 -2.200 12.719 10.549 1.00 1.00 PROF H +ATOM 2302 CB SER 69 -1.543 14.711 10.075 1.00 1.00 PROF C +ATOM 2303 HB1 SER 69 -2.088 15.245 10.885 1.00 1.00 PROF H +ATOM 2304 HB2 SER 69 -2.193 14.709 9.172 1.00 1.00 PROF H +ATOM 2305 OG SER 69 -0.355 15.431 9.759 1.00 1.00 PROF O +ATOM 2306 HG1 SER 69 0.275 15.334 10.497 1.00 1.00 PROF H +ATOM 2307 C SER 69 -0.374 12.537 9.504 1.00 1.00 PROF C +ATOM 2308 O SER 69 -0.854 11.819 8.627 1.00 1.00 PROF O +ATOM 2309 N VAL 70 0.961 12.712 9.629 1.00 1.00 PROF N +ATOM 2310 HN VAL 70 1.328 13.290 10.359 1.00 1.00 PROF H +ATOM 2311 CA VAL 70 1.918 12.071 8.757 1.00 1.00 PROF C +ATOM 2312 HA VAL 70 1.604 12.274 7.742 1.00 1.00 PROF H +ATOM 2313 CB VAL 70 3.333 12.600 8.940 1.00 1.00 PROF C +ATOM 2314 HB VAL 70 3.646 12.521 10.008 1.00 1.00 PROF H +ATOM 2315 CG1 VAL 70 4.299 11.785 8.063 1.00 1.00 PROF C +ATOM 2316 HG11 VAL 70 3.843 11.585 7.069 1.00 1.00 PROF H +ATOM 2317 HG12 VAL 70 4.553 10.814 8.541 1.00 1.00 PROF H +ATOM 2318 HG13 VAL 70 5.232 12.356 7.899 1.00 1.00 PROF H +ATOM 2319 CG2 VAL 70 3.391 14.074 8.514 1.00 1.00 PROF C +ATOM 2320 HG21 VAL 70 2.712 14.705 9.124 1.00 1.00 PROF H +ATOM 2321 HG22 VAL 70 3.111 14.173 7.445 1.00 1.00 PROF H +ATOM 2322 HG23 VAL 70 4.425 14.460 8.639 1.00 1.00 PROF H +ATOM 2323 C VAL 70 1.928 10.569 8.896 1.00 1.00 PROF C +ATOM 2324 O VAL 70 1.792 9.852 7.909 1.00 1.00 PROF O +ATOM 2325 N GLU 71 1.991 10.043 10.140 1.00 1.00 PROF N +ATOM 2326 HN GLU 71 2.095 10.633 10.948 1.00 1.00 PROF H +ATOM 2327 CA GLU 71 2.027 8.609 10.358 1.00 1.00 PROF C +ATOM 2328 HA GLU 71 2.736 8.182 9.664 1.00 1.00 PROF H +ATOM 2329 CB GLU 71 2.487 8.251 11.792 1.00 1.00 PROF C +ATOM 2330 HB1 GLU 71 3.524 8.633 11.942 1.00 1.00 PROF H +ATOM 2331 HB2 GLU 71 2.536 7.139 11.877 1.00 1.00 PROF H +ATOM 2332 CG GLU 71 1.589 8.827 12.910 1.00 1.00 PROF C +ATOM 2333 HG1 GLU 71 0.514 8.734 12.659 1.00 1.00 PROF H +ATOM 2334 HG2 GLU 71 1.825 9.897 13.057 1.00 1.00 PROF H +ATOM 2335 CD GLU 71 1.790 8.065 14.212 1.00 1.00 PROF C +ATOM 2336 OE1 GLU 71 1.772 6.852 14.298 1.00 1.00 PROF O +ATOM 2337 OE2 GLU 71 1.920 8.873 15.289 1.00 1.00 PROF O +ATOM 2338 HE2 GLU 71 2.095 8.364 16.113 1.00 1.00 PROF H +ATOM 2339 C GLU 71 0.688 7.953 10.069 1.00 1.00 PROF C +ATOM 2340 O GLU 71 0.571 6.735 9.955 1.00 1.00 PROF O +ATOM 2341 N THR 72 -0.375 8.762 9.960 1.00 1.00 PROF N +ATOM 2342 HN THR 72 -0.242 9.741 10.109 1.00 1.00 PROF H +ATOM 2343 CA THR 72 -1.701 8.313 9.570 1.00 1.00 PROF C +ATOM 2344 HA THR 72 -1.865 7.314 9.950 1.00 1.00 PROF H +ATOM 2345 CB THR 72 -2.775 9.237 10.123 1.00 1.00 PROF C +ATOM 2346 HB THR 72 -2.569 10.295 9.833 1.00 1.00 PROF H +ATOM 2347 OG1 THR 72 -2.780 9.151 11.544 1.00 1.00 PROF O +ATOM 2348 HG1 THR 72 -2.045 9.718 11.844 1.00 1.00 PROF H +ATOM 2349 CG2 THR 72 -4.169 8.849 9.609 1.00 1.00 PROF C +ATOM 2350 HG21 THR 72 -4.352 7.769 9.779 1.00 1.00 PROF H +ATOM 2351 HG22 THR 72 -4.272 9.066 8.525 1.00 1.00 PROF H +ATOM 2352 HG23 THR 72 -4.951 9.430 10.142 1.00 1.00 PROF H +ATOM 2353 C THR 72 -1.830 8.251 8.062 1.00 1.00 PROF C +ATOM 2354 O THR 72 -2.315 7.273 7.493 1.00 1.00 PROF O +ATOM 2355 N ALA 73 -1.362 9.301 7.355 1.00 1.00 PROF N +ATOM 2356 HN ALA 73 -0.977 10.108 7.816 1.00 1.00 PROF H +ATOM 2357 CA ALA 73 -1.377 9.358 5.904 1.00 1.00 PROF C +ATOM 2358 HA ALA 73 -2.391 9.164 5.578 1.00 1.00 PROF H +ATOM 2359 CB ALA 73 -0.935 10.755 5.427 1.00 1.00 PROF C +ATOM 2360 HB1 ALA 73 0.095 10.986 5.777 1.00 1.00 PROF H +ATOM 2361 HB2 ALA 73 -1.618 11.529 5.834 1.00 1.00 PROF H +ATOM 2362 HB3 ALA 73 -0.959 10.815 4.317 1.00 1.00 PROF H +ATOM 2363 C ALA 73 -0.512 8.295 5.242 1.00 1.00 PROF C +ATOM 2364 O ALA 73 -0.814 7.789 4.161 1.00 1.00 PROF O +ATOM 2365 N THR 74 0.592 7.915 5.905 1.00 1.00 PROF N +ATOM 2366 HN THR 74 0.870 8.329 6.776 1.00 1.00 PROF H +ATOM 2367 CA THR 74 1.485 6.883 5.402 1.00 1.00 PROF C +ATOM 2368 HA THR 74 1.523 6.929 4.322 1.00 1.00 PROF H +ATOM 2369 CB THR 74 2.900 6.986 5.971 1.00 1.00 PROF C +ATOM 2370 HB THR 74 3.532 6.127 5.637 1.00 1.00 PROF H +ATOM 2371 OG1 THR 74 2.881 7.036 7.395 1.00 1.00 PROF O +ATOM 2372 HG1 THR 74 3.795 6.945 7.684 1.00 1.00 PROF H +ATOM 2373 CG2 THR 74 3.559 8.281 5.476 1.00 1.00 PROF C +ATOM 2374 HG21 THR 74 2.980 9.167 5.811 1.00 1.00 PROF H +ATOM 2375 HG22 THR 74 3.612 8.289 4.368 1.00 1.00 PROF H +ATOM 2376 HG23 THR 74 4.590 8.370 5.878 1.00 1.00 PROF H +ATOM 2377 C THR 74 0.999 5.506 5.767 1.00 1.00 PROF C +ATOM 2378 O THR 74 1.596 4.531 5.322 1.00 1.00 PROF O +ATOM 2379 N THR 75 -0.052 5.425 6.619 1.00 1.00 PROF N +ATOM 2380 HN THR 75 -0.480 6.277 6.925 1.00 1.00 PROF H +ATOM 2381 CA THR 75 -0.687 4.195 7.093 1.00 1.00 PROF C +ATOM 2382 HA THR 75 -1.527 4.532 7.676 1.00 1.00 PROF H +ATOM 2383 CB THR 75 -1.248 3.239 6.025 1.00 1.00 PROF C +ATOM 2384 HB THR 75 -1.885 2.462 6.519 1.00 1.00 PROF H +ATOM 2385 OG1 THR 75 -0.248 2.575 5.257 1.00 1.00 PROF O +ATOM 2386 HG1 THR 75 -0.732 2.044 4.627 1.00 1.00 PROF H +ATOM 2387 CG2 THR 75 -2.115 4.033 5.035 1.00 1.00 PROF C +ATOM 2388 HG21 THR 75 -1.493 4.718 4.420 1.00 1.00 PROF H +ATOM 2389 HG22 THR 75 -2.877 4.634 5.571 1.00 1.00 PROF H +ATOM 2390 HG23 THR 75 -2.644 3.332 4.355 1.00 1.00 PROF H +ATOM 2391 C THR 75 0.149 3.441 8.094 1.00 1.00 PROF C +ATOM 2392 O THR 75 -0.116 2.290 8.395 1.00 1.00 PROF O +ATOM 2393 N VAL 76 1.177 4.088 8.688 1.00 1.00 PROF N +ATOM 2394 HN VAL 76 1.329 5.054 8.494 1.00 1.00 PROF H +ATOM 2395 CA VAL 76 2.027 3.435 9.670 1.00 1.00 PROF C +ATOM 2396 HA VAL 76 2.313 2.467 9.278 1.00 1.00 PROF H +ATOM 2397 CB VAL 76 3.281 4.259 9.975 1.00 1.00 PROF C +ATOM 2398 HB VAL 76 2.985 5.287 10.289 1.00 1.00 PROF H +ATOM 2399 CG1 VAL 76 4.124 3.608 11.093 1.00 1.00 PROF C +ATOM 2400 HG11 VAL 76 4.293 2.534 10.865 1.00 1.00 PROF H +ATOM 2401 HG12 VAL 76 3.622 3.668 12.080 1.00 1.00 PROF H +ATOM 2402 HG13 VAL 76 5.111 4.108 11.181 1.00 1.00 PROF H +ATOM 2403 CG2 VAL 76 4.135 4.365 8.703 1.00 1.00 PROF C +ATOM 2404 HG21 VAL 76 3.530 4.670 7.826 1.00 1.00 PROF H +ATOM 2405 HG22 VAL 76 4.595 3.384 8.472 1.00 1.00 PROF H +ATOM 2406 HG23 VAL 76 4.948 5.096 8.863 1.00 1.00 PROF H +ATOM 2407 C VAL 76 1.299 3.158 10.960 1.00 1.00 PROF C +ATOM 2408 O VAL 76 1.324 2.047 11.464 1.00 1.00 PROF O +ATOM 2409 N GLY 77 0.635 4.194 11.530 1.00 1.00 PROF N +ATOM 2410 HN GLY 77 0.681 5.091 11.086 1.00 1.00 PROF H +ATOM 2411 CA GLY 77 -0.196 4.040 12.722 1.00 1.00 PROF C +ATOM 2412 HA1 GLY 77 -1.037 3.418 12.451 1.00 1.00 PROF H +ATOM 2413 HA2 GLY 77 -0.485 5.027 13.043 1.00 1.00 PROF H +ATOM 2414 C GLY 77 0.408 3.383 13.932 1.00 1.00 PROF C +ATOM 2415 O GLY 77 -0.141 2.420 14.431 1.00 1.00 PROF O +ATOM 2416 N TYR 78 1.503 3.936 14.495 1.00 1.00 PROF N +ATOM 2417 HN TYR 78 1.877 4.773 14.109 1.00 1.00 PROF H +ATOM 2418 CA TYR 78 2.170 3.382 15.661 1.00 1.00 PROF C +ATOM 2419 HA TYR 78 2.560 2.408 15.401 1.00 1.00 PROF H +ATOM 2420 CB TYR 78 3.295 4.332 16.155 1.00 1.00 PROF C +ATOM 2421 HB1 TYR 78 3.730 3.972 17.114 1.00 1.00 PROF H +ATOM 2422 HB2 TYR 78 2.864 5.346 16.325 1.00 1.00 PROF H +ATOM 2423 CG TYR 78 4.429 4.450 15.176 1.00 1.00 PROF C +ATOM 2424 CD1 TYR 78 4.818 5.710 14.691 1.00 1.00 PROF C +ATOM 2425 HD1 TYR 78 4.266 6.593 14.985 1.00 1.00 PROF H +ATOM 2426 CE1 TYR 78 5.928 5.832 13.851 1.00 1.00 PROF C +ATOM 2427 HE1 TYR 78 6.210 6.795 13.465 1.00 1.00 PROF H +ATOM 2428 CZ TYR 78 6.677 4.712 13.503 1.00 1.00 PROF C +ATOM 2429 OH TYR 78 7.796 4.913 12.676 1.00 1.00 PROF O +ATOM 2430 HH TYR 78 8.141 4.047 12.384 1.00 1.00 PROF H +ATOM 2431 CD2 TYR 78 5.182 3.320 14.810 1.00 1.00 PROF C +ATOM 2432 HD2 TYR 78 4.897 2.350 15.190 1.00 1.00 PROF H +ATOM 2433 CE2 TYR 78 6.307 3.448 13.978 1.00 1.00 PROF C +ATOM 2434 HE2 TYR 78 6.880 2.573 13.712 1.00 1.00 PROF H +ATOM 2435 C TYR 78 1.263 3.161 16.856 1.00 1.00 PROF C +ATOM 2436 O TYR 78 1.433 2.226 17.624 1.00 1.00 PROF O +ATOM 2437 N GLY 79 0.309 4.079 17.099 1.00 1.00 PROF N +ATOM 2438 HN GLY 79 0.169 4.855 16.478 1.00 1.00 PROF H +ATOM 2439 CA GLY 79 -0.603 3.927 18.215 1.00 1.00 PROF C +ATOM 2440 HA1 GLY 79 -0.593 2.912 18.590 1.00 1.00 PROF H +ATOM 2441 HA2 GLY 79 -1.586 4.233 17.895 1.00 1.00 PROF H +ATOM 2442 C GLY 79 -0.175 4.792 19.343 1.00 1.00 PROF C +ATOM 2443 O GLY 79 -0.728 4.714 20.433 1.00 1.00 PROF O +ATOM 2444 N ASP 80 0.831 5.658 19.132 1.00 1.00 PROF N +ATOM 2445 HN ASP 80 1.277 5.741 18.239 1.00 1.00 PROF H +ATOM 2446 CA ASP 80 1.257 6.613 20.130 1.00 1.00 PROF C +ATOM 2447 HA ASP 80 1.292 6.103 21.084 1.00 1.00 PROF H +ATOM 2448 CB ASP 80 2.667 7.194 19.797 1.00 1.00 PROF C +ATOM 2449 HB1 ASP 80 3.392 6.357 19.808 1.00 1.00 PROF H +ATOM 2450 HB2 ASP 80 2.956 7.913 20.593 1.00 1.00 PROF H +ATOM 2451 CG ASP 80 2.784 7.890 18.448 1.00 1.00 PROF C +ATOM 2452 OD1 ASP 80 2.003 7.574 17.508 1.00 1.00 PROF O +ATOM 2453 OD2 ASP 80 3.730 8.710 18.296 1.00 1.00 PROF O +ATOM 2454 C ASP 80 0.251 7.735 20.292 1.00 1.00 PROF C +ATOM 2455 O ASP 80 0.114 8.302 21.374 1.00 1.00 PROF O +ATOM 2456 N LEU 81 -0.472 8.056 19.208 1.00 1.00 PROF N +ATOM 2457 HN LEU 81 -0.263 7.595 18.348 1.00 1.00 PROF H +ATOM 2458 CA LEU 81 -1.472 9.094 19.211 1.00 1.00 PROF C +ATOM 2459 HA LEU 81 -1.887 9.194 20.205 1.00 1.00 PROF H +ATOM 2460 CB LEU 81 -0.905 10.434 18.692 1.00 1.00 PROF C +ATOM 2461 HB1 LEU 81 -1.726 11.175 18.578 1.00 1.00 PROF H +ATOM 2462 HB2 LEU 81 -0.448 10.252 17.691 1.00 1.00 PROF H +ATOM 2463 CG LEU 81 0.171 11.089 19.574 1.00 1.00 PROF C +ATOM 2464 HG LEU 81 0.965 10.342 19.818 1.00 1.00 PROF H +ATOM 2465 CD1 LEU 81 0.838 12.207 18.774 1.00 1.00 PROF C +ATOM 2466 HD11 LEU 81 0.130 13.046 18.616 1.00 1.00 PROF H +ATOM 2467 HD12 LEU 81 1.164 11.831 17.780 1.00 1.00 PROF H +ATOM 2468 HD13 LEU 81 1.736 12.565 19.314 1.00 1.00 PROF H +ATOM 2469 CD2 LEU 81 -0.429 11.627 20.881 1.00 1.00 PROF C +ATOM 2470 HD21 LEU 81 -0.871 10.796 21.471 1.00 1.00 PROF H +ATOM 2471 HD22 LEU 81 -1.225 12.368 20.659 1.00 1.00 PROF H +ATOM 2472 HD23 LEU 81 0.355 12.118 21.493 1.00 1.00 PROF H +ATOM 2473 C LEU 81 -2.596 8.720 18.280 1.00 1.00 PROF C +ATOM 2474 O LEU 81 -2.360 8.163 17.208 1.00 1.00 PROF O +ATOM 2475 N TYR 82 -3.850 9.030 18.651 1.00 1.00 PROF N +ATOM 2476 HN TYR 82 -4.025 9.455 19.535 1.00 1.00 PROF H +ATOM 2477 CA TYR 82 -4.994 8.750 17.806 1.00 1.00 PROF C +ATOM 2478 HA TYR 82 -4.764 9.162 16.835 1.00 1.00 PROF H +ATOM 2479 CB TYR 82 -5.244 7.217 17.671 1.00 1.00 PROF C +ATOM 2480 HB1 TYR 82 -4.411 6.771 17.088 1.00 1.00 PROF H +ATOM 2481 HB2 TYR 82 -6.183 6.979 17.134 1.00 1.00 PROF H +ATOM 2482 CG TYR 82 -5.277 6.535 19.014 1.00 1.00 PROF C +ATOM 2483 CD1 TYR 82 -6.420 6.615 19.827 1.00 1.00 PROF C +ATOM 2484 HD1 TYR 82 -7.285 7.172 19.490 1.00 1.00 PROF H +ATOM 2485 CE1 TYR 82 -6.452 5.982 21.075 1.00 1.00 PROF C +ATOM 2486 HE1 TYR 82 -7.341 6.061 21.681 1.00 1.00 PROF H +ATOM 2487 CZ TYR 82 -5.337 5.246 21.505 1.00 1.00 PROF C +ATOM 2488 OH TYR 82 -5.351 4.506 22.694 1.00 1.00 PROF O +ATOM 2489 HH TYR 82 -6.266 4.556 23.022 1.00 1.00 PROF H +ATOM 2490 CD2 TYR 82 -4.171 5.791 19.464 1.00 1.00 PROF C +ATOM 2491 HD2 TYR 82 -3.287 5.708 18.850 1.00 1.00 PROF H +ATOM 2492 CE2 TYR 82 -4.201 5.157 20.709 1.00 1.00 PROF C +ATOM 2493 HE2 TYR 82 -3.351 4.590 21.064 1.00 1.00 PROF H +ATOM 2494 C TYR 82 -6.237 9.484 18.304 1.00 1.00 PROF C +ATOM 2495 O TYR 82 -6.306 9.798 19.497 1.00 1.00 PROF O +ATOM 2496 N PRO 83 -7.218 9.768 17.446 1.00 1.00 PROF N +ATOM 2497 CD PRO 83 -7.178 9.537 15.994 1.00 1.00 PROF C +ATOM 2498 HD1 PRO 83 -6.768 8.541 15.720 1.00 1.00 PROF H +ATOM 2499 HD2 PRO 83 -6.577 10.348 15.525 1.00 1.00 PROF H +ATOM 2500 CA PRO 83 -8.450 10.441 17.835 1.00 1.00 PROF C +ATOM 2501 HA PRO 83 -8.228 11.275 18.481 1.00 1.00 PROF H +ATOM 2502 CB PRO 83 -9.061 10.839 16.484 1.00 1.00 PROF C +ATOM 2503 HB1 PRO 83 -8.581 11.782 16.136 1.00 1.00 PROF H +ATOM 2504 HB2 PRO 83 -10.158 10.998 16.531 1.00 1.00 PROF H +ATOM 2505 CG PRO 83 -8.636 9.686 15.579 1.00 1.00 PROF C +ATOM 2506 HG1 PRO 83 -9.190 8.759 15.852 1.00 1.00 PROF H +ATOM 2507 HG2 PRO 83 -8.795 9.883 14.508 1.00 1.00 PROF H +ATOM 2508 C PRO 83 -9.421 9.548 18.572 1.00 1.00 PROF C +ATOM 2509 O PRO 83 -9.557 8.372 18.242 1.00 1.00 PROF O +ATOM 2510 N VAL 84 -10.146 10.111 19.545 1.00 1.00 PROF N +ATOM 2511 HN VAL 84 -10.000 11.082 19.783 1.00 1.00 PROF H +ATOM 2512 CA VAL 84 -11.151 9.379 20.291 1.00 1.00 PROF C +ATOM 2513 HA VAL 84 -11.157 8.343 19.988 1.00 1.00 PROF H +ATOM 2514 CB VAL 84 -10.879 9.428 21.798 1.00 1.00 PROF C +ATOM 2515 HB VAL 84 -11.672 8.854 22.331 1.00 1.00 PROF H +ATOM 2516 CG1 VAL 84 -9.516 8.765 22.089 1.00 1.00 PROF C +ATOM 2517 HG11 VAL 84 -8.689 9.401 21.702 1.00 1.00 PROF H +ATOM 2518 HG12 VAL 84 -9.435 7.772 21.600 1.00 1.00 PROF H +ATOM 2519 HG13 VAL 84 -9.363 8.659 23.183 1.00 1.00 PROF H +ATOM 2520 CG2 VAL 84 -10.890 10.877 22.322 1.00 1.00 PROF C +ATOM 2521 HG21 VAL 84 -11.797 11.424 21.997 1.00 1.00 PROF H +ATOM 2522 HG22 VAL 84 -10.003 11.426 21.944 1.00 1.00 PROF H +ATOM 2523 HG23 VAL 84 -10.843 10.895 23.430 1.00 1.00 PROF H +ATOM 2524 C VAL 84 -12.544 9.904 19.978 1.00 1.00 PROF C +ATOM 2525 O VAL 84 -13.548 9.226 20.194 1.00 1.00 PROF O +ATOM 2526 N THR 85 -12.650 11.112 19.382 1.00 1.00 PROF N +ATOM 2527 HN THR 85 -11.838 11.657 19.148 1.00 1.00 PROF H +ATOM 2528 CA THR 85 -13.946 11.722 19.113 1.00 1.00 PROF C +ATOM 2529 HA THR 85 -14.675 11.299 19.794 1.00 1.00 PROF H +ATOM 2530 CB THR 85 -13.985 13.242 19.262 1.00 1.00 PROF C +ATOM 2531 HB THR 85 -15.041 13.588 19.182 1.00 1.00 PROF H +ATOM 2532 OG1 THR 85 -13.210 13.931 18.286 1.00 1.00 PROF O +ATOM 2533 HG1 THR 85 -12.275 13.643 18.436 1.00 1.00 PROF H +ATOM 2534 CG2 THR 85 -13.489 13.669 20.641 1.00 1.00 PROF C +ATOM 2535 HG21 THR 85 -12.446 13.332 20.813 1.00 1.00 PROF H +ATOM 2536 HG22 THR 85 -14.144 13.229 21.412 1.00 1.00 PROF H +ATOM 2537 HG23 THR 85 -13.531 14.772 20.739 1.00 1.00 PROF H +ATOM 2538 C THR 85 -14.429 11.430 17.718 1.00 1.00 PROF C +ATOM 2539 O THR 85 -13.676 11.111 16.805 1.00 1.00 PROF O +ATOM 2540 N LEU 86 -15.738 11.570 17.485 1.00 1.00 PROF N +ATOM 2541 HN LEU 86 -16.331 11.900 18.219 1.00 1.00 PROF H +ATOM 2542 CA LEU 86 -16.319 11.392 16.182 1.00 1.00 PROF C +ATOM 2543 HA LEU 86 -16.178 10.367 15.875 1.00 1.00 PROF H +ATOM 2544 CB LEU 86 -17.810 11.712 16.293 1.00 1.00 PROF C +ATOM 2545 HB1 LEU 86 -17.960 12.693 16.797 1.00 1.00 PROF H +ATOM 2546 HB2 LEU 86 -18.308 10.942 16.923 1.00 1.00 PROF H +ATOM 2547 CG LEU 86 -18.534 11.798 14.957 1.00 1.00 PROF C +ATOM 2548 HG LEU 86 -18.118 12.577 14.278 1.00 1.00 PROF H +ATOM 2549 CD1 LEU 86 -18.435 10.428 14.244 1.00 1.00 PROF C +ATOM 2550 HD11 LEU 86 -18.877 9.618 14.860 1.00 1.00 PROF H +ATOM 2551 HD12 LEU 86 -17.376 10.170 14.035 1.00 1.00 PROF H +ATOM 2552 HD13 LEU 86 -18.934 10.445 13.254 1.00 1.00 PROF H +ATOM 2553 CD2 LEU 86 -19.919 12.304 15.319 1.00 1.00 PROF C +ATOM 2554 HD21 LEU 86 -19.967 13.240 15.904 1.00 1.00 PROF H +ATOM 2555 HD22 LEU 86 -20.369 11.517 15.946 1.00 1.00 PROF H +ATOM 2556 HD23 LEU 86 -20.506 12.526 14.403 1.00 1.00 PROF H +ATOM 2557 C LEU 86 -15.734 12.278 15.098 1.00 1.00 PROF C +ATOM 2558 O LEU 86 -15.309 11.808 14.043 1.00 1.00 PROF O +ATOM 2559 N TRP 87 -15.647 13.591 15.350 1.00 1.00 PROF N +ATOM 2560 HN TRP 87 -16.006 13.965 16.209 1.00 1.00 PROF H +ATOM 2561 CA TRP 87 -15.080 14.518 14.404 1.00 1.00 PROF C +ATOM 2562 HA TRP 87 -15.494 14.282 13.446 1.00 1.00 PROF H +ATOM 2563 CB TRP 87 -15.409 15.976 14.777 1.00 1.00 PROF C +ATOM 2564 HB1 TRP 87 -14.922 16.669 14.057 1.00 1.00 PROF H +ATOM 2565 HB2 TRP 87 -14.998 16.164 15.795 1.00 1.00 PROF H +ATOM 2566 CG TRP 87 -16.880 16.264 14.778 1.00 1.00 PROF C +ATOM 2567 CD1 TRP 87 -17.549 17.003 15.720 1.00 1.00 PROF C +ATOM 2568 HD1 TRP 87 -17.096 17.479 16.581 1.00 1.00 PROF H +ATOM 2569 NE1 TRP 87 -18.884 17.022 15.419 1.00 1.00 PROF N +ATOM 2570 HE1 TRP 87 -19.588 17.454 15.935 1.00 1.00 PROF H +ATOM 2571 CE2 TRP 87 -19.122 16.290 14.288 1.00 1.00 PROF C +ATOM 2572 CD2 TRP 87 -17.875 15.796 13.838 1.00 1.00 PROF C +ATOM 2573 CE3 TRP 87 -17.832 15.028 12.668 1.00 1.00 PROF C +ATOM 2574 HE3 TRP 87 -16.923 14.646 12.241 1.00 1.00 PROF H +ATOM 2575 CZ3 TRP 87 -19.018 14.753 11.990 1.00 1.00 PROF C +ATOM 2576 HZ3 TRP 87 -18.985 14.140 11.098 1.00 1.00 PROF H +ATOM 2577 CZ2 TRP 87 -20.304 16.028 13.602 1.00 1.00 PROF C +ATOM 2578 HZ2 TRP 87 -21.254 16.420 13.939 1.00 1.00 PROF H +ATOM 2579 CH2 TRP 87 -20.233 15.247 12.445 1.00 1.00 PROF C +ATOM 2580 HH2 TRP 87 -21.135 15.024 11.891 1.00 1.00 PROF H +ATOM 2581 C TRP 87 -13.613 14.326 14.173 1.00 1.00 PROF C +ATOM 2582 O TRP 87 -13.129 14.459 13.052 1.00 1.00 PROF O +ATOM 2583 N GLY 88 -12.869 13.945 15.223 1.00 1.00 PROF N +ATOM 2584 HN GLY 88 -13.271 13.805 16.134 1.00 1.00 PROF H +ATOM 2585 CA GLY 88 -11.447 13.688 15.085 1.00 1.00 PROF C +ATOM 2586 HA1 GLY 88 -11.052 13.498 16.069 1.00 1.00 PROF H +ATOM 2587 HA2 GLY 88 -10.986 14.534 14.596 1.00 1.00 PROF H +ATOM 2588 C GLY 88 -11.204 12.466 14.250 1.00 1.00 PROF C +ATOM 2589 O GLY 88 -10.269 12.391 13.457 1.00 1.00 PROF O +ATOM 2590 N ARG 89 -12.079 11.463 14.392 1.00 1.00 PROF N +ATOM 2591 HN ARG 89 -12.841 11.534 15.041 1.00 1.00 PROF H +ATOM 2592 CA ARG 89 -12.042 10.273 13.580 1.00 1.00 PROF C +ATOM 2593 HA ARG 89 -11.019 9.924 13.556 1.00 1.00 PROF H +ATOM 2594 CB ARG 89 -12.904 9.175 14.211 1.00 1.00 PROF C +ATOM 2595 HB1 ARG 89 -13.005 8.319 13.507 1.00 1.00 PROF H +ATOM 2596 HB2 ARG 89 -13.923 9.576 14.410 1.00 1.00 PROF H +ATOM 2597 CG ARG 89 -12.276 8.653 15.513 1.00 1.00 PROF C +ATOM 2598 HG1 ARG 89 -11.982 9.506 16.164 1.00 1.00 PROF H +ATOM 2599 HG2 ARG 89 -11.345 8.103 15.255 1.00 1.00 PROF H +ATOM 2600 CD ARG 89 -13.241 7.762 16.278 1.00 1.00 PROF C +ATOM 2601 HD1 ARG 89 -13.643 6.976 15.603 1.00 1.00 PROF H +ATOM 2602 HD2 ARG 89 -14.070 8.378 16.701 1.00 1.00 PROF H +ATOM 2603 NE ARG 89 -12.488 7.109 17.379 1.00 1.00 PROF N +ATOM 2604 HE ARG 89 -11.494 7.248 17.469 1.00 1.00 PROF H +ATOM 2605 CZ ARG 89 -13.065 6.335 18.285 1.00 1.00 PROF C +ATOM 2606 NH1 ARG 89 -14.355 6.065 18.259 1.00 1.00 PROF N +ATOM 2607 HH11 ARG 89 -14.856 6.452 17.502 1.00 1.00 PROF H +ATOM 2608 HH12 ARG 89 -14.762 5.630 19.057 1.00 1.00 PROF H +ATOM 2609 NH2 ARG 89 -12.337 5.819 19.240 1.00 1.00 PROF N +ATOM 2610 HH21 ARG 89 -12.781 5.234 19.909 1.00 1.00 PROF H +ATOM 2611 HH22 ARG 89 -11.324 5.918 19.206 1.00 1.00 PROF H +ATOM 2612 C ARG 89 -12.417 10.502 12.139 1.00 1.00 PROF C +ATOM 2613 O ARG 89 -11.808 9.951 11.228 1.00 1.00 PROF O +ATOM 2614 N CYS 90 -13.413 11.367 11.878 1.00 1.00 PROF N +ATOM 2615 HN CYS 90 -13.923 11.805 12.620 1.00 1.00 PROF H +ATOM 2616 CA CYS 90 -13.745 11.763 10.522 1.00 1.00 PROF C +ATOM 2617 HA CYS 90 -13.934 10.861 9.952 1.00 1.00 PROF H +ATOM 2618 CB CYS 90 -14.988 12.682 10.459 1.00 1.00 PROF C +ATOM 2619 HB1 CYS 90 -15.088 13.084 9.424 1.00 1.00 PROF H +ATOM 2620 HB2 CYS 90 -14.827 13.543 11.143 1.00 1.00 PROF H +ATOM 2621 SG CYS 90 -16.523 11.806 10.902 1.00 1.00 PROF S +ATOM 2622 HG1 CYS 90 -16.307 11.831 12.212 1.00 1.00 PROF H +ATOM 2623 C CYS 90 -12.590 12.464 9.843 1.00 1.00 PROF C +ATOM 2624 O CYS 90 -12.264 12.176 8.693 1.00 1.00 PROF O +ATOM 2625 N VAL 91 -11.895 13.362 10.580 1.00 1.00 PROF N +ATOM 2626 HN VAL 91 -12.185 13.580 11.513 1.00 1.00 PROF H +ATOM 2627 CA VAL 91 -10.690 14.019 10.101 1.00 1.00 PROF C +ATOM 2628 HA VAL 91 -10.941 14.550 9.193 1.00 1.00 PROF H +ATOM 2629 CB VAL 91 -10.106 14.998 11.123 1.00 1.00 PROF C +ATOM 2630 HB VAL 91 -10.021 14.496 12.114 1.00 1.00 PROF H +ATOM 2631 CG1 VAL 91 -8.703 15.476 10.693 1.00 1.00 PROF C +ATOM 2632 HG11 VAL 91 -8.729 15.848 9.647 1.00 1.00 PROF H +ATOM 2633 HG12 VAL 91 -7.950 14.663 10.765 1.00 1.00 PROF H +ATOM 2634 HG13 VAL 91 -8.364 16.304 11.353 1.00 1.00 PROF H +ATOM 2635 CG2 VAL 91 -11.036 16.213 11.275 1.00 1.00 PROF C +ATOM 2636 HG21 VAL 91 -12.084 15.901 11.456 1.00 1.00 PROF H +ATOM 2637 HG22 VAL 91 -11.008 16.840 10.360 1.00 1.00 PROF H +ATOM 2638 HG23 VAL 91 -10.706 16.832 12.138 1.00 1.00 PROF H +ATOM 2639 C VAL 91 -9.629 13.002 9.752 1.00 1.00 PROF C +ATOM 2640 O VAL 91 -9.011 13.057 8.689 1.00 1.00 PROF O +ATOM 2641 N ALA 92 -9.439 11.993 10.626 1.00 1.00 PROF N +ATOM 2642 HN ALA 92 -9.961 11.965 11.480 1.00 1.00 PROF H +ATOM 2643 CA ALA 92 -8.494 10.928 10.405 1.00 1.00 PROF C +ATOM 2644 HA ALA 92 -7.513 11.371 10.289 1.00 1.00 PROF H +ATOM 2645 CB ALA 92 -8.491 9.951 11.589 1.00 1.00 PROF C +ATOM 2646 HB1 ALA 92 -9.429 9.360 11.634 1.00 1.00 PROF H +ATOM 2647 HB2 ALA 92 -8.392 10.522 12.535 1.00 1.00 PROF H +ATOM 2648 HB3 ALA 92 -7.631 9.252 11.513 1.00 1.00 PROF H +ATOM 2649 C ALA 92 -8.773 10.162 9.138 1.00 1.00 PROF C +ATOM 2650 O ALA 92 -7.866 9.928 8.351 1.00 1.00 PROF O +ATOM 2651 N VAL 93 -10.046 9.833 8.852 1.00 1.00 PROF N +ATOM 2652 HN VAL 93 -10.791 10.091 9.470 1.00 1.00 PROF H +ATOM 2653 CA VAL 93 -10.415 9.145 7.628 1.00 1.00 PROF C +ATOM 2654 HA VAL 93 -9.831 8.237 7.587 1.00 1.00 PROF H +ATOM 2655 CB VAL 93 -11.894 8.773 7.580 1.00 1.00 PROF C +ATOM 2656 HB VAL 93 -12.529 9.681 7.701 1.00 1.00 PROF H +ATOM 2657 CG1 VAL 93 -12.234 8.102 6.235 1.00 1.00 PROF C +ATOM 2658 HG11 VAL 93 -11.518 7.279 6.028 1.00 1.00 PROF H +ATOM 2659 HG12 VAL 93 -12.196 8.831 5.398 1.00 1.00 PROF H +ATOM 2660 HG13 VAL 93 -13.259 7.676 6.271 1.00 1.00 PROF H +ATOM 2661 CG2 VAL 93 -12.208 7.795 8.724 1.00 1.00 PROF C +ATOM 2662 HG21 VAL 93 -12.331 8.325 9.685 1.00 1.00 PROF H +ATOM 2663 HG22 VAL 93 -11.396 7.047 8.838 1.00 1.00 PROF H +ATOM 2664 HG23 VAL 93 -13.160 7.261 8.515 1.00 1.00 PROF H +ATOM 2665 C VAL 93 -10.038 9.934 6.390 1.00 1.00 PROF C +ATOM 2666 O VAL 93 -9.509 9.390 5.419 1.00 1.00 PROF O +ATOM 2667 N VAL 94 -10.251 11.261 6.415 1.00 1.00 PROF N +ATOM 2668 HN VAL 94 -10.631 11.701 7.231 1.00 1.00 PROF H +ATOM 2669 CA VAL 94 -9.850 12.121 5.325 1.00 1.00 PROF C +ATOM 2670 HA VAL 94 -10.311 11.742 4.421 1.00 1.00 PROF H +ATOM 2671 CB VAL 94 -10.289 13.558 5.565 1.00 1.00 PROF C +ATOM 2672 HB VAL 94 -9.881 13.954 6.520 1.00 1.00 PROF H +ATOM 2673 CG1 VAL 94 -9.763 14.428 4.424 1.00 1.00 PROF C +ATOM 2674 HG11 VAL 94 -9.956 13.866 3.488 1.00 1.00 PROF H +ATOM 2675 HG12 VAL 94 -8.673 14.614 4.448 1.00 1.00 PROF H +ATOM 2676 HG13 VAL 94 -10.292 15.406 4.409 1.00 1.00 PROF H +ATOM 2677 CG2 VAL 94 -11.829 13.611 5.624 1.00 1.00 PROF C +ATOM 2678 HG21 VAL 94 -12.212 13.010 6.471 1.00 1.00 PROF H +ATOM 2679 HG22 VAL 94 -12.280 13.217 4.689 1.00 1.00 PROF H +ATOM 2680 HG23 VAL 94 -12.172 14.658 5.765 1.00 1.00 PROF H +ATOM 2681 C VAL 94 -8.353 12.087 5.088 1.00 1.00 PROF C +ATOM 2682 O VAL 94 -7.885 11.978 3.954 1.00 1.00 PROF O +ATOM 2683 N VAL 95 -7.565 12.145 6.177 1.00 1.00 PROF N +ATOM 2684 HN VAL 95 -7.983 12.217 7.083 1.00 1.00 PROF H +ATOM 2685 CA VAL 95 -6.117 12.059 6.124 1.00 1.00 PROF C +ATOM 2686 HA VAL 95 -5.760 12.838 5.465 1.00 1.00 PROF H +ATOM 2687 CB VAL 95 -5.498 12.252 7.506 1.00 1.00 PROF C +ATOM 2688 HB VAL 95 -5.933 11.522 8.228 1.00 1.00 PROF H +ATOM 2689 CG1 VAL 95 -3.975 12.037 7.443 1.00 1.00 PROF C +ATOM 2690 HG11 VAL 95 -3.530 12.655 6.634 1.00 1.00 PROF H +ATOM 2691 HG12 VAL 95 -3.714 10.972 7.274 1.00 1.00 PROF H +ATOM 2692 HG13 VAL 95 -3.512 12.349 8.402 1.00 1.00 PROF H +ATOM 2693 CG2 VAL 95 -5.805 13.673 8.011 1.00 1.00 PROF C +ATOM 2694 HG21 VAL 95 -6.895 13.849 8.090 1.00 1.00 PROF H +ATOM 2695 HG22 VAL 95 -5.380 14.431 7.320 1.00 1.00 PROF H +ATOM 2696 HG23 VAL 95 -5.358 13.823 9.017 1.00 1.00 PROF H +ATOM 2697 C VAL 95 -5.638 10.742 5.542 1.00 1.00 PROF C +ATOM 2698 O VAL 95 -4.782 10.706 4.655 1.00 1.00 PROF O +ATOM 2699 N MET 96 -6.231 9.620 6.000 1.00 1.00 PROF N +ATOM 2700 HN MET 96 -6.940 9.693 6.707 1.00 1.00 PROF H +ATOM 2701 CA MET 96 -5.912 8.294 5.510 1.00 1.00 PROF C +ATOM 2702 HA MET 96 -4.864 8.102 5.694 1.00 1.00 PROF H +ATOM 2703 CB MET 96 -6.794 7.217 6.202 1.00 1.00 PROF C +ATOM 2704 HB1 MET 96 -6.556 6.221 5.761 1.00 1.00 PROF H +ATOM 2705 HB2 MET 96 -7.866 7.439 5.994 1.00 1.00 PROF H +ATOM 2706 CG MET 96 -6.611 7.092 7.724 1.00 1.00 PROF C +ATOM 2707 HG1 MET 96 -6.685 8.084 8.186 1.00 1.00 PROF H +ATOM 2708 HG2 MET 96 -5.570 6.773 7.934 1.00 1.00 PROF H +ATOM 2709 SD MET 96 -7.841 5.980 8.491 1.00 1.00 PROF S +ATOM 2710 CE MET 96 -7.422 6.214 10.243 1.00 1.00 PROF C +ATOM 2711 HE1 MET 96 -7.568 7.269 10.550 1.00 1.00 PROF H +ATOM 2712 HE2 MET 96 -6.364 5.946 10.447 1.00 1.00 PROF H +ATOM 2713 HE3 MET 96 -8.067 5.582 10.891 1.00 1.00 PROF H +ATOM 2714 C MET 96 -6.157 8.146 4.023 1.00 1.00 PROF C +ATOM 2715 O MET 96 -5.278 7.737 3.266 1.00 1.00 PROF O +ATOM 2716 N VAL 97 -7.365 8.532 3.564 1.00 1.00 PROF N +ATOM 2717 HN VAL 97 -8.067 8.877 4.194 1.00 1.00 PROF H +ATOM 2718 CA VAL 97 -7.739 8.452 2.163 1.00 1.00 PROF C +ATOM 2719 HA VAL 97 -7.576 7.435 1.832 1.00 1.00 PROF H +ATOM 2720 CB VAL 97 -9.199 8.826 1.927 1.00 1.00 PROF C +ATOM 2721 HB VAL 97 -9.405 9.834 2.359 1.00 1.00 PROF H +ATOM 2722 CG1 VAL 97 -9.510 8.858 0.417 1.00 1.00 PROF C +ATOM 2723 HG11 VAL 97 -9.158 7.920 -0.064 1.00 1.00 PROF H +ATOM 2724 HG12 VAL 97 -9.012 9.713 -0.088 1.00 1.00 PROF H +ATOM 2725 HG13 VAL 97 -10.602 8.951 0.248 1.00 1.00 PROF H +ATOM 2726 CG2 VAL 97 -10.114 7.796 2.613 1.00 1.00 PROF C +ATOM 2727 HG21 VAL 97 -9.937 7.765 3.706 1.00 1.00 PROF H +ATOM 2728 HG22 VAL 97 -9.940 6.783 2.195 1.00 1.00 PROF H +ATOM 2729 HG23 VAL 97 -11.177 8.072 2.441 1.00 1.00 PROF H +ATOM 2730 C VAL 97 -6.859 9.310 1.293 1.00 1.00 PROF C +ATOM 2731 O VAL 97 -6.403 8.882 0.236 1.00 1.00 PROF O +ATOM 2732 N ALA 98 -6.556 10.543 1.743 1.00 1.00 PROF N +ATOM 2733 HN ALA 98 -6.899 10.853 2.633 1.00 1.00 PROF H +ATOM 2734 CA ALA 98 -5.699 11.447 1.011 1.00 1.00 PROF C +ATOM 2735 HA ALA 98 -6.111 11.561 0.017 1.00 1.00 PROF H +ATOM 2736 CB ALA 98 -5.639 12.815 1.706 1.00 1.00 PROF C +ATOM 2737 HB1 ALA 98 -5.211 12.723 2.728 1.00 1.00 PROF H +ATOM 2738 HB2 ALA 98 -6.660 13.239 1.795 1.00 1.00 PROF H +ATOM 2739 HB3 ALA 98 -5.014 13.530 1.125 1.00 1.00 PROF H +ATOM 2740 C ALA 98 -4.296 10.903 0.850 1.00 1.00 PROF C +ATOM 2741 O ALA 98 -3.713 10.957 -0.235 1.00 1.00 PROF O +ATOM 2742 N GLY 99 -3.739 10.318 1.932 1.00 1.00 PROF N +ATOM 2743 HN GLY 99 -4.252 10.260 2.796 1.00 1.00 PROF H +ATOM 2744 CA GLY 99 -2.423 9.710 1.879 1.00 1.00 PROF C +ATOM 2745 HA1 GLY 99 -2.185 9.363 2.869 1.00 1.00 PROF H +ATOM 2746 HA2 GLY 99 -1.720 10.438 1.500 1.00 1.00 PROF H +ATOM 2747 C GLY 99 -2.385 8.526 0.962 1.00 1.00 PROF C +ATOM 2748 O GLY 99 -1.581 8.473 0.033 1.00 1.00 PROF O +ATOM 2749 N ILE 100 -3.314 7.562 1.131 1.00 1.00 PROF N +ATOM 2750 HN ILE 100 -4.008 7.635 1.856 1.00 1.00 PROF H +ATOM 2751 CA ILE 100 -3.355 6.383 0.279 1.00 1.00 PROF C +ATOM 2752 HA ILE 100 -2.403 5.877 0.364 1.00 1.00 PROF H +ATOM 2753 CB ILE 100 -4.470 5.418 0.686 1.00 1.00 PROF C +ATOM 2754 HB ILE 100 -5.445 5.963 0.677 1.00 1.00 PROF H +ATOM 2755 CG2 ILE 100 -4.551 4.229 -0.303 1.00 1.00 PROF C +ATOM 2756 HG21 ILE 100 -3.596 3.663 -0.292 1.00 1.00 PROF H +ATOM 2757 HG22 ILE 100 -4.763 4.551 -1.341 1.00 1.00 PROF H +ATOM 2758 HG23 ILE 100 -5.366 3.541 -0.000 1.00 1.00 PROF H +ATOM 2759 CG1 ILE 100 -4.222 4.897 2.119 1.00 1.00 PROF C +ATOM 2760 HG11 ILE 100 -4.043 5.747 2.810 1.00 1.00 PROF H +ATOM 2761 HG12 ILE 100 -3.292 4.288 2.113 1.00 1.00 PROF H +ATOM 2762 CD ILE 100 -5.378 4.066 2.680 1.00 1.00 PROF C +ATOM 2763 HD1 ILE 100 -5.564 3.154 2.073 1.00 1.00 PROF H +ATOM 2764 HD2 ILE 100 -6.319 4.655 2.722 1.00 1.00 PROF H +ATOM 2765 HD3 ILE 100 -5.125 3.728 3.708 1.00 1.00 PROF H +ATOM 2766 C ILE 100 -3.520 6.744 -1.182 1.00 1.00 PROF C +ATOM 2767 O ILE 100 -2.770 6.273 -2.035 1.00 1.00 PROF O +ATOM 2768 N THR 101 -4.460 7.645 -1.505 1.00 1.00 PROF N +ATOM 2769 HN THR 101 -5.069 8.041 -0.810 1.00 1.00 PROF H +ATOM 2770 CA THR 101 -4.674 8.099 -2.868 1.00 1.00 PROF C +ATOM 2771 HA THR 101 -4.872 7.231 -3.483 1.00 1.00 PROF H +ATOM 2772 CB THR 101 -5.855 9.055 -2.943 1.00 1.00 PROF C +ATOM 2773 HB THR 101 -5.690 9.939 -2.280 1.00 1.00 PROF H +ATOM 2774 OG1 THR 101 -7.046 8.410 -2.514 1.00 1.00 PROF O +ATOM 2775 HG1 THR 101 -6.947 7.484 -2.740 1.00 1.00 PROF H +ATOM 2776 CG2 THR 101 -6.090 9.523 -4.382 1.00 1.00 PROF C +ATOM 2777 HG21 THR 101 -6.135 8.648 -5.066 1.00 1.00 PROF H +ATOM 2778 HG22 THR 101 -5.276 10.197 -4.720 1.00 1.00 PROF H +ATOM 2779 HG23 THR 101 -7.050 10.076 -4.452 1.00 1.00 PROF H +ATOM 2780 C THR 101 -3.463 8.772 -3.479 1.00 1.00 PROF C +ATOM 2781 O THR 101 -3.080 8.520 -4.619 1.00 1.00 PROF O +ATOM 2782 N SER 102 -2.796 9.647 -2.707 1.00 1.00 PROF N +ATOM 2783 HN SER 102 -3.088 9.819 -1.766 1.00 1.00 PROF H +ATOM 2784 CA SER 102 -1.617 10.353 -3.173 1.00 1.00 PROF C +ATOM 2785 HA SER 102 -1.870 10.829 -4.110 1.00 1.00 PROF H +ATOM 2786 CB SER 102 -1.163 11.428 -2.168 1.00 1.00 PROF C +ATOM 2787 HB1 SER 102 -0.229 11.934 -2.505 1.00 1.00 PROF H +ATOM 2788 HB2 SER 102 -0.981 10.970 -1.169 1.00 1.00 PROF H +ATOM 2789 OG SER 102 -2.185 12.408 -2.041 1.00 1.00 PROF O +ATOM 2790 HG1 SER 102 -2.881 12.004 -1.497 1.00 1.00 PROF H +ATOM 2791 C SER 102 -0.441 9.466 -3.468 1.00 1.00 PROF C +ATOM 2792 O SER 102 0.166 9.558 -4.531 1.00 1.00 PROF O +ATOM 2793 N PHE 103 -0.108 8.530 -2.557 1.00 1.00 PROF N +ATOM 2794 HN PHE 103 -0.586 8.469 -1.674 1.00 1.00 PROF H +ATOM 2795 CA PHE 103 0.979 7.596 -2.799 1.00 1.00 PROF C +ATOM 2796 HA PHE 103 1.834 8.161 -3.153 1.00 1.00 PROF H +ATOM 2797 CB PHE 103 1.369 6.797 -1.531 1.00 1.00 PROF C +ATOM 2798 HB1 PHE 103 2.106 6.003 -1.781 1.00 1.00 PROF H +ATOM 2799 HB2 PHE 103 0.460 6.318 -1.104 1.00 1.00 PROF H +ATOM 2800 CG PHE 103 1.997 7.683 -0.486 1.00 1.00 PROF C +ATOM 2801 CD1 PHE 103 1.301 8.004 0.686 1.00 1.00 PROF C +ATOM 2802 HD1 PHE 103 0.319 7.606 0.841 1.00 1.00 PROF H +ATOM 2803 CE1 PHE 103 1.867 8.800 1.684 1.00 1.00 PROF C +ATOM 2804 HE1 PHE 103 1.286 9.059 2.559 1.00 1.00 PROF H +ATOM 2805 CZ PHE 103 3.188 9.234 1.545 1.00 1.00 PROF C +ATOM 2806 HZ PHE 103 3.641 9.824 2.328 1.00 1.00 PROF H +ATOM 2807 CD2 PHE 103 3.328 8.113 -0.606 1.00 1.00 PROF C +ATOM 2808 HD2 PHE 103 3.907 7.833 -1.473 1.00 1.00 PROF H +ATOM 2809 CE2 PHE 103 3.924 8.880 0.405 1.00 1.00 PROF C +ATOM 2810 HE2 PHE 103 4.954 9.192 0.309 1.00 1.00 PROF H +ATOM 2811 C PHE 103 0.651 6.609 -3.899 1.00 1.00 PROF C +ATOM 2812 O PHE 103 1.527 6.186 -4.658 1.00 1.00 PROF O +ATOM 2813 N GLY 104 -0.643 6.262 -4.032 1.00 1.00 PROF N +ATOM 2814 HN GLY 104 -1.337 6.629 -3.407 1.00 1.00 PROF H +ATOM 2815 CA GLY 104 -1.118 5.373 -5.074 1.00 1.00 PROF C +ATOM 2816 HA1 GLY 104 -2.157 5.181 -4.874 1.00 1.00 PROF H +ATOM 2817 HA2 GLY 104 -0.524 4.471 -5.066 1.00 1.00 PROF H +ATOM 2818 C GLY 104 -1.002 6.011 -6.427 1.00 1.00 PROF C +ATOM 2819 O GLY 104 -0.674 5.379 -7.429 1.00 1.00 PROF O +ATOM 2820 N LEU 105 -1.238 7.329 -6.502 1.00 1.00 PROF N +ATOM 2821 HN LEU 105 -1.564 7.842 -5.701 1.00 1.00 PROF H +ATOM 2822 CA LEU 105 -1.097 8.074 -7.726 1.00 1.00 PROF C +ATOM 2823 HA LEU 105 -1.632 7.540 -8.501 1.00 1.00 PROF H +ATOM 2824 CB LEU 105 -1.721 9.471 -7.570 1.00 1.00 PROF C +ATOM 2825 HB1 LEU 105 -1.160 10.067 -6.819 1.00 1.00 PROF H +ATOM 2826 HB2 LEU 105 -2.751 9.328 -7.170 1.00 1.00 PROF H +ATOM 2827 CG LEU 105 -1.823 10.255 -8.887 1.00 1.00 PROF C +ATOM 2828 HG LEU 105 -1.942 9.530 -9.724 1.00 1.00 PROF H +ATOM 2829 CD1 LEU 105 -3.063 11.162 -8.880 1.00 1.00 PROF C +ATOM 2830 HD11 LEU 105 -3.008 11.878 -8.034 1.00 1.00 PROF H +ATOM 2831 HD12 LEU 105 -3.983 10.547 -8.766 1.00 1.00 PROF H +ATOM 2832 HD13 LEU 105 -3.137 11.733 -9.827 1.00 1.00 PROF H +ATOM 2833 CD2 LEU 105 -0.555 11.073 -9.127 1.00 1.00 PROF C +ATOM 2834 HD21 LEU 105 0.322 10.439 -9.357 1.00 1.00 PROF H +ATOM 2835 HD22 LEU 105 -0.332 11.651 -8.206 1.00 1.00 PROF H +ATOM 2836 HD23 LEU 105 -0.685 11.770 -9.975 1.00 1.00 PROF H +ATOM 2837 C LEU 105 0.344 8.145 -8.175 1.00 1.00 PROF C +ATOM 2838 O LEU 105 0.652 8.059 -9.362 1.00 1.00 PROF O +ATOM 2839 N VAL 106 1.292 8.256 -7.221 1.00 1.00 PROF N +ATOM 2840 HN VAL 106 1.018 8.295 -6.262 1.00 1.00 PROF H +ATOM 2841 CA VAL 106 2.711 8.246 -7.531 1.00 1.00 PROF C +ATOM 2842 HA VAL 106 2.888 9.018 -8.269 1.00 1.00 PROF H +ATOM 2843 CB VAL 106 3.593 8.500 -6.316 1.00 1.00 PROF C +ATOM 2844 HB VAL 106 3.362 7.764 -5.513 1.00 1.00 PROF H +ATOM 2845 CG1 VAL 106 5.079 8.375 -6.702 1.00 1.00 PROF C +ATOM 2846 HG11 VAL 106 5.296 8.994 -7.601 1.00 1.00 PROF H +ATOM 2847 HG12 VAL 106 5.361 7.322 -6.922 1.00 1.00 PROF H +ATOM 2848 HG13 VAL 106 5.722 8.734 -5.871 1.00 1.00 PROF H +ATOM 2849 CG2 VAL 106 3.316 9.910 -5.776 1.00 1.00 PROF C +ATOM 2850 HG21 VAL 106 2.258 10.028 -5.475 1.00 1.00 PROF H +ATOM 2851 HG22 VAL 106 3.541 10.677 -6.546 1.00 1.00 PROF H +ATOM 2852 HG23 VAL 106 3.953 10.110 -4.887 1.00 1.00 PROF H +ATOM 2853 C VAL 106 3.100 6.931 -8.160 1.00 1.00 PROF C +ATOM 2854 O VAL 106 3.764 6.881 -9.192 1.00 1.00 PROF O +ATOM 2855 N THR 107 2.597 5.819 -7.592 1.00 1.00 PROF N +ATOM 2856 HN THR 107 2.009 5.904 -6.789 1.00 1.00 PROF H +ATOM 2857 CA THR 107 2.812 4.483 -8.127 1.00 1.00 PROF C +ATOM 2858 HA THR 107 3.878 4.294 -8.149 1.00 1.00 PROF H +ATOM 2859 CB THR 107 2.112 3.418 -7.300 1.00 1.00 PROF C +ATOM 2860 HB THR 107 1.024 3.640 -7.188 1.00 1.00 PROF H +ATOM 2861 OG1 THR 107 2.702 3.357 -6.015 1.00 1.00 PROF O +ATOM 2862 HG1 THR 107 3.225 4.158 -5.916 1.00 1.00 PROF H +ATOM 2863 CG2 THR 107 2.266 2.022 -7.918 1.00 1.00 PROF C +ATOM 2864 HG21 THR 107 3.337 1.828 -8.134 1.00 1.00 PROF H +ATOM 2865 HG22 THR 107 1.682 1.922 -8.855 1.00 1.00 PROF H +ATOM 2866 HG23 THR 107 1.911 1.249 -7.203 1.00 1.00 PROF H +ATOM 2867 C THR 107 2.305 4.350 -9.536 1.00 1.00 PROF C +ATOM 2868 O THR 107 2.981 3.822 -10.420 1.00 1.00 PROF O +ATOM 2869 N ALA 108 1.096 4.878 -9.794 1.00 1.00 PROF N +ATOM 2870 HN ALA 108 0.552 5.310 -9.072 1.00 1.00 PROF H +ATOM 2871 CA ALA 108 0.494 4.895 -11.102 1.00 1.00 PROF C +ATOM 2872 HA ALA 108 0.473 3.878 -11.470 1.00 1.00 PROF H +ATOM 2873 CB ALA 108 -0.937 5.451 -11.006 1.00 1.00 PROF C +ATOM 2874 HB1 ALA 108 -0.955 6.433 -10.490 1.00 1.00 PROF H +ATOM 2875 HB2 ALA 108 -1.590 4.743 -10.454 1.00 1.00 PROF H +ATOM 2876 HB3 ALA 108 -1.360 5.597 -12.020 1.00 1.00 PROF H +ATOM 2877 C ALA 108 1.292 5.694 -12.112 1.00 1.00 PROF C +ATOM 2878 O ALA 108 1.411 5.310 -13.271 1.00 1.00 PROF O +ATOM 2879 N ALA 109 1.868 6.834 -11.691 1.00 1.00 PROF N +ATOM 2880 HN ALA 109 1.768 7.137 -10.744 1.00 1.00 PROF H +ATOM 2881 CA ALA 109 2.739 7.629 -12.518 1.00 1.00 PROF C +ATOM 2882 HA ALA 109 2.220 7.804 -13.450 1.00 1.00 PROF H +ATOM 2883 CB ALA 109 3.059 8.964 -11.825 1.00 1.00 PROF C +ATOM 2884 HB1 ALA 109 3.615 8.802 -10.880 1.00 1.00 PROF H +ATOM 2885 HB2 ALA 109 2.113 9.498 -11.593 1.00 1.00 PROF H +ATOM 2886 HB3 ALA 109 3.670 9.608 -12.498 1.00 1.00 PROF H +ATOM 2887 C ALA 109 4.021 6.912 -12.872 1.00 1.00 PROF C +ATOM 2888 O ALA 109 4.477 6.948 -14.014 1.00 1.00 PROF O +ATOM 2889 N LEU 110 4.624 6.196 -11.900 1.00 1.00 PROF N +ATOM 2890 HN LEU 110 4.241 6.170 -10.974 1.00 1.00 PROF H +ATOM 2891 CA LEU 110 5.809 5.407 -12.142 1.00 1.00 PROF C +ATOM 2892 HA LEU 110 6.547 6.058 -12.590 1.00 1.00 PROF H +ATOM 2893 CB LEU 110 6.349 4.803 -10.831 1.00 1.00 PROF C +ATOM 2894 HB1 LEU 110 7.212 4.134 -11.062 1.00 1.00 PROF H +ATOM 2895 HB2 LEU 110 5.554 4.187 -10.355 1.00 1.00 PROF H +ATOM 2896 CG LEU 110 6.850 5.839 -9.811 1.00 1.00 PROF C +ATOM 2897 HG LEU 110 6.037 6.558 -9.566 1.00 1.00 PROF H +ATOM 2898 CD1 LEU 110 7.249 5.128 -8.520 1.00 1.00 PROF C +ATOM 2899 HD11 LEU 110 8.070 4.408 -8.716 1.00 1.00 PROF H +ATOM 2900 HD12 LEU 110 6.384 4.559 -8.121 1.00 1.00 PROF H +ATOM 2901 HD13 LEU 110 7.580 5.854 -7.748 1.00 1.00 PROF H +ATOM 2902 CD2 LEU 110 8.027 6.643 -10.371 1.00 1.00 PROF C +ATOM 2903 HD21 LEU 110 7.671 7.311 -11.183 1.00 1.00 PROF H +ATOM 2904 HD22 LEU 110 8.792 5.952 -10.783 1.00 1.00 PROF H +ATOM 2905 HD23 LEU 110 8.481 7.266 -9.573 1.00 1.00 PROF H +ATOM 2906 C LEU 110 5.570 4.289 -13.130 1.00 1.00 PROF C +ATOM 2907 O LEU 110 6.383 4.029 -14.016 1.00 1.00 PROF O +ATOM 2908 N ALA 111 4.417 3.604 -13.013 1.00 1.00 PROF N +ATOM 2909 HN ALA 111 3.765 3.840 -12.289 1.00 1.00 PROF H +ATOM 2910 CA ALA 111 4.033 2.560 -13.934 1.00 1.00 PROF C +ATOM 2911 HA ALA 111 4.821 1.819 -13.954 1.00 1.00 PROF H +ATOM 2912 CB ALA 111 2.709 1.917 -13.491 1.00 1.00 PROF C +ATOM 2913 HB1 ALA 111 1.884 2.660 -13.488 1.00 1.00 PROF H +ATOM 2914 HB2 ALA 111 2.816 1.502 -12.466 1.00 1.00 PROF H +ATOM 2915 HB3 ALA 111 2.445 1.079 -14.173 1.00 1.00 PROF H +ATOM 2916 C ALA 111 3.898 3.080 -15.346 1.00 1.00 PROF C +ATOM 2917 O ALA 111 4.411 2.496 -16.294 1.00 1.00 PROF O +ATOM 2918 N THR 112 3.269 4.254 -15.510 1.00 1.00 PROF N +ATOM 2919 HN THR 112 2.834 4.720 -14.735 1.00 1.00 PROF H +ATOM 2920 CA THR 112 3.112 4.899 -16.804 1.00 1.00 PROF C +ATOM 2921 HA THR 112 2.596 4.201 -17.448 1.00 1.00 PROF H +ATOM 2922 CB THR 112 2.285 6.156 -16.700 1.00 1.00 PROF C +ATOM 2923 HB THR 112 2.745 6.893 -15.996 1.00 1.00 PROF H +ATOM 2924 OG1 THR 112 1.024 5.748 -16.219 1.00 1.00 PROF O +ATOM 2925 HG1 THR 112 0.379 6.350 -16.587 1.00 1.00 PROF H +ATOM 2926 CG2 THR 112 2.051 6.804 -18.072 1.00 1.00 PROF C +ATOM 2927 HG21 THR 112 1.671 6.042 -18.785 1.00 1.00 PROF H +ATOM 2928 HG22 THR 112 2.995 7.238 -18.466 1.00 1.00 PROF H +ATOM 2929 HG23 THR 112 1.306 7.624 -18.000 1.00 1.00 PROF H +ATOM 2930 C THR 112 4.425 5.224 -17.459 1.00 1.00 PROF C +ATOM 2931 O THR 112 4.621 5.027 -18.661 1.00 1.00 PROF O +ATOM 2932 N TRP 113 5.382 5.704 -16.659 1.00 1.00 PROF N +ATOM 2933 HN TRP 113 5.192 5.867 -15.689 1.00 1.00 PROF H +ATOM 2934 CA TRP 113 6.726 5.959 -17.099 1.00 1.00 PROF C +ATOM 2935 HA TRP 113 6.678 6.667 -17.911 1.00 1.00 PROF H +ATOM 2936 CB TRP 113 7.494 6.586 -15.926 1.00 1.00 PROF C +ATOM 2937 HB1 TRP 113 7.494 5.896 -15.057 1.00 1.00 PROF H +ATOM 2938 HB2 TRP 113 6.991 7.520 -15.604 1.00 1.00 PROF H +ATOM 2939 CG TRP 113 8.899 6.913 -16.222 1.00 1.00 PROF C +ATOM 2940 CD1 TRP 113 9.411 7.449 -17.380 1.00 1.00 PROF C +ATOM 2941 HD1 TRP 113 8.839 7.705 -18.251 1.00 1.00 PROF H +ATOM 2942 NE1 TRP 113 10.743 7.600 -17.255 1.00 1.00 PROF N +ATOM 2943 HE1 TRP 113 11.360 8.102 -17.832 1.00 1.00 PROF H +ATOM 2944 CE2 TRP 113 11.076 7.172 -16.021 1.00 1.00 PROF C +ATOM 2945 CD2 TRP 113 9.975 6.710 -15.325 1.00 1.00 PROF C +ATOM 2946 CE3 TRP 113 10.125 6.180 -14.025 1.00 1.00 PROF C +ATOM 2947 HE3 TRP 113 9.290 5.791 -13.470 1.00 1.00 PROF H +ATOM 2948 CZ3 TRP 113 11.413 6.133 -13.475 1.00 1.00 PROF C +ATOM 2949 HZ3 TRP 113 11.596 5.743 -12.483 1.00 1.00 PROF H +ATOM 2950 CZ2 TRP 113 12.271 7.100 -15.478 1.00 1.00 PROF C +ATOM 2951 HZ2 TRP 113 12.944 7.464 -16.167 1.00 1.00 PROF H +ATOM 2952 CH2 TRP 113 12.488 6.552 -14.231 1.00 1.00 PROF C +ATOM 2953 HH2 TRP 113 13.475 6.429 -13.858 1.00 1.00 PROF H +ATOM 2954 C TRP 113 7.457 4.720 -17.613 1.00 1.00 PROF C +ATOM 2955 O TRP 113 8.004 4.696 -18.718 1.00 1.00 PROF O +ATOM 2956 N PHE 114 7.404 3.617 -16.840 1.00 1.00 PROF N +ATOM 2957 HN PHE 114 6.964 3.620 -15.938 1.00 1.00 PROF H +ATOM 2958 CA PHE 114 7.988 2.366 -17.253 1.00 1.00 PROF C +ATOM 2959 HA PHE 114 9.015 2.558 -17.528 1.00 1.00 PROF H +ATOM 2960 CB PHE 114 7.909 1.300 -16.140 1.00 1.00 PROF C +ATOM 2961 HB1 PHE 114 8.338 0.347 -16.519 1.00 1.00 PROF H +ATOM 2962 HB2 PHE 114 6.847 1.157 -15.848 1.00 1.00 PROF H +ATOM 2963 CG PHE 114 8.667 1.657 -14.895 1.00 1.00 PROF C +ATOM 2964 CD1 PHE 114 9.791 2.497 -14.921 1.00 1.00 PROF C +ATOM 2965 HD1 PHE 114 10.111 2.960 -15.839 1.00 1.00 PROF H +ATOM 2966 CE1 PHE 114 10.514 2.754 -13.755 1.00 1.00 PROF C +ATOM 2967 HE1 PHE 114 11.370 3.409 -13.794 1.00 1.00 PROF H +ATOM 2968 CZ PHE 114 10.127 2.170 -12.548 1.00 1.00 PROF C +ATOM 2969 HZ PHE 114 10.693 2.377 -11.655 1.00 1.00 PROF H +ATOM 2970 CD2 PHE 114 8.288 1.071 -13.673 1.00 1.00 PROF C +ATOM 2971 HD2 PHE 114 7.440 0.402 -13.649 1.00 1.00 PROF H +ATOM 2972 CE2 PHE 114 9.013 1.324 -12.504 1.00 1.00 PROF C +ATOM 2973 HE2 PHE 114 8.718 0.868 -11.570 1.00 1.00 PROF H +ATOM 2974 C PHE 114 7.340 1.793 -18.487 1.00 1.00 PROF C +ATOM 2975 O PHE 114 8.016 1.266 -19.373 1.00 1.00 PROF O +ATOM 2976 N VAL 115 5.999 1.884 -18.570 1.00 1.00 PROF N +ATOM 2977 HN VAL 115 5.469 2.303 -17.823 1.00 1.00 PROF H +ATOM 2978 CA VAL 115 5.258 1.448 -19.735 1.00 1.00 PROF C +ATOM 2979 HA VAL 115 5.482 0.406 -19.912 1.00 1.00 PROF H +ATOM 2980 CB VAL 115 3.752 1.622 -19.553 1.00 1.00 PROF C +ATOM 2981 HB VAL 115 3.526 2.652 -19.189 1.00 1.00 PROF H +ATOM 2982 CG1 VAL 115 3.010 1.388 -20.879 1.00 1.00 PROF C +ATOM 2983 HG11 VAL 115 3.334 0.424 -21.328 1.00 1.00 PROF H +ATOM 2984 HG12 VAL 115 3.188 2.196 -21.619 1.00 1.00 PROF H +ATOM 2985 HG13 VAL 115 1.913 1.326 -20.712 1.00 1.00 PROF H +ATOM 2986 CG2 VAL 115 3.244 0.604 -18.518 1.00 1.00 PROF C +ATOM 2987 HG21 VAL 115 3.848 0.625 -17.590 1.00 1.00 PROF H +ATOM 2988 HG22 VAL 115 3.294 -0.424 -18.932 1.00 1.00 PROF H +ATOM 2989 HG23 VAL 115 2.188 0.832 -18.256 1.00 1.00 PROF H +ATOM 2990 C VAL 115 5.707 2.203 -20.957 1.00 1.00 PROF C +ATOM 2991 O VAL 115 6.039 1.616 -21.984 1.00 1.00 PROF O +ATOM 2992 N GLY 116 5.824 3.543 -20.859 1.00 1.00 PROF N +ATOM 2993 HN GLY 116 5.610 4.014 -19.998 1.00 1.00 PROF H +ATOM 2994 CA GLY 116 6.239 4.351 -21.976 1.00 1.00 PROF C +ATOM 2995 HA1 GLY 116 6.244 5.365 -21.624 1.00 1.00 PROF H +ATOM 2996 HA2 GLY 116 5.569 4.165 -22.804 1.00 1.00 PROF H +ATOM 2997 C GLY 116 7.610 4.026 -22.447 1.00 1.00 PROF C +ATOM 2998 O GLY 116 7.808 3.883 -23.650 1.00 1.00 PROF O +ATOM 2999 N ARG 117 8.550 3.876 -21.498 1.00 1.00 PROF N +ATOM 3000 HN ARG 117 8.296 3.936 -20.522 1.00 1.00 PROF H +ATOM 3001 CA ARG 117 9.910 3.452 -21.807 1.00 1.00 PROF C +ATOM 3002 HA ARG 117 10.321 4.156 -22.522 1.00 1.00 PROF H +ATOM 3003 CB ARG 117 10.778 3.476 -20.539 1.00 1.00 PROF C +ATOM 3004 HB1 ARG 117 11.499 2.627 -20.487 1.00 1.00 PROF H +ATOM 3005 HB2 ARG 117 10.115 3.373 -19.650 1.00 1.00 PROF H +ATOM 3006 CG ARG 117 11.511 4.819 -20.443 1.00 1.00 PROF C +ATOM 3007 HG1 ARG 117 10.741 5.597 -20.365 1.00 1.00 PROF H +ATOM 3008 HG2 ARG 117 12.196 4.915 -21.303 1.00 1.00 PROF H +ATOM 3009 CD ARG 117 12.257 4.918 -19.170 1.00 1.00 PROF C +ATOM 3010 HD1 ARG 117 12.864 3.999 -19.349 1.00 1.00 PROF H +ATOM 3011 HD2 ARG 117 11.498 4.898 -18.359 1.00 1.00 PROF H +ATOM 3012 NE ARG 117 13.128 6.093 -18.929 1.00 1.00 PROF N +ATOM 3013 HE ARG 117 13.034 6.879 -19.559 1.00 1.00 PROF H +ATOM 3014 CZ ARG 117 14.024 6.370 -17.989 1.00 1.00 PROF C +ATOM 3015 NH1 ARG 117 14.756 7.422 -18.158 1.00 1.00 PROF N +ATOM 3016 HH11 ARG 117 14.479 8.107 -18.847 1.00 1.00 PROF H +ATOM 3017 HH12 ARG 117 15.403 7.741 -17.473 1.00 1.00 PROF H +ATOM 3018 NH2 ARG 117 14.371 5.724 -16.922 1.00 1.00 PROF N +ATOM 3019 HH21 ARG 117 15.300 5.743 -16.570 1.00 1.00 PROF H +ATOM 3020 HH22 ARG 117 13.676 5.136 -16.512 1.00 1.00 PROF H +ATOM 3021 C ARG 117 10.070 2.094 -22.447 1.00 1.00 PROF C +ATOM 3022 O ARG 117 10.874 1.873 -23.354 1.00 1.00 PROF O +ATOM 3023 N GLU 118 9.323 1.107 -21.949 1.00 1.00 PROF N +ATOM 3024 HN GLU 118 8.672 1.256 -21.205 1.00 1.00 PROF H +ATOM 3025 CA GLU 118 9.346 -0.230 -22.501 1.00 1.00 PROF C +ATOM 3026 HA GLU 118 10.375 -0.555 -22.545 1.00 1.00 PROF H +ATOM 3027 CB GLU 118 8.537 -1.209 -21.629 1.00 1.00 PROF C +ATOM 3028 HB1 GLU 118 7.472 -0.879 -21.632 1.00 1.00 PROF H +ATOM 3029 HB2 GLU 118 8.905 -1.134 -20.585 1.00 1.00 PROF H +ATOM 3030 CG GLU 118 8.590 -2.690 -22.093 1.00 1.00 PROF C +ATOM 3031 HG1 GLU 118 8.173 -2.777 -23.116 1.00 1.00 PROF H +ATOM 3032 HG2 GLU 118 7.969 -3.301 -21.409 1.00 1.00 PROF H +ATOM 3033 CD GLU 118 9.972 -3.349 -22.115 1.00 1.00 PROF C +ATOM 3034 OE1 GLU 118 10.968 -2.762 -21.608 1.00 1.00 PROF O +ATOM 3035 OE2 GLU 118 10.020 -4.485 -22.673 1.00 1.00 PROF O +ATOM 3036 C GLU 118 8.845 -0.276 -23.919 1.00 1.00 PROF C +ATOM 3037 O GLU 118 9.405 -0.960 -24.768 1.00 1.00 PROF O +ATOM 3038 N GLN 119 7.789 0.497 -24.240 1.00 1.00 PROF N +ATOM 3039 HN GLN 119 7.340 1.035 -23.528 1.00 1.00 PROF H +ATOM 3040 CA GLN 119 7.280 0.596 -25.600 1.00 1.00 PROF C +ATOM 3041 HA GLN 119 6.990 -0.393 -25.933 1.00 1.00 PROF H +ATOM 3042 CB GLN 119 6.080 1.570 -25.688 1.00 1.00 PROF C +ATOM 3043 HB1 GLN 119 5.783 1.707 -26.759 1.00 1.00 PROF H +ATOM 3044 HB2 GLN 119 6.369 2.565 -25.286 1.00 1.00 PROF H +ATOM 3045 CG GLN 119 4.827 1.067 -24.955 1.00 1.00 PROF C +ATOM 3046 HG1 GLN 119 3.977 1.754 -25.140 1.00 1.00 PROF H +ATOM 3047 HG2 GLN 119 5.019 1.059 -23.872 1.00 1.00 PROF H +ATOM 3048 CD GLN 119 4.436 -0.344 -25.385 1.00 1.00 PROF C +ATOM 3049 OE1 GLN 119 4.037 -0.625 -26.514 1.00 1.00 PROF O +ATOM 3050 NE2 GLN 119 4.478 -1.292 -24.423 1.00 1.00 PROF N +ATOM 3051 HE21 GLN 119 4.230 -2.216 -24.693 1.00 1.00 PROF H +ATOM 3052 HE22 GLN 119 4.849 -1.085 -23.510 1.00 1.00 PROF H +ATOM 3053 C GLN 119 8.338 1.076 -26.560 1.00 1.00 PROF C +ATOM 3054 O GLN 119 8.550 0.488 -27.614 1.00 1.00 PROF O +ATOM 3055 N GLU 120 9.093 2.113 -26.156 1.00 1.00 PROF N +ATOM 3056 HN GLU 120 8.922 2.539 -25.272 1.00 1.00 PROF H +ATOM 3057 CA GLU 120 10.207 2.639 -26.913 1.00 1.00 PROF C +ATOM 3058 HA GLU 120 9.830 2.949 -27.880 1.00 1.00 PROF H +ATOM 3059 CB GLU 120 10.850 3.820 -26.171 1.00 1.00 PROF C +ATOM 3060 HB1 GLU 120 11.801 4.116 -26.675 1.00 1.00 PROF H +ATOM 3061 HB2 GLU 120 11.079 3.513 -25.128 1.00 1.00 PROF H +ATOM 3062 CG GLU 120 9.945 5.056 -26.110 1.00 1.00 PROF C +ATOM 3063 HG1 GLU 120 8.988 4.787 -25.622 1.00 1.00 PROF H +ATOM 3064 HG2 GLU 120 9.725 5.415 -27.133 1.00 1.00 PROF H +ATOM 3065 CD GLU 120 10.563 6.190 -25.295 1.00 1.00 PROF C +ATOM 3066 OE1 GLU 120 11.727 6.600 -25.535 1.00 1.00 PROF O +ATOM 3067 OE2 GLU 120 9.809 6.666 -24.391 1.00 1.00 PROF O +ATOM 3068 C GLU 120 11.317 1.648 -27.151 1.00 1.00 PROF C +ATOM 3069 O GLU 120 11.808 1.478 -28.264 1.00 1.00 PROF O +ATOM 3070 N ARG 121 11.714 0.898 -26.102 1.00 1.00 PROF N +ATOM 3071 HN ARG 121 11.348 1.141 -25.197 1.00 1.00 PROF H +ATOM 3072 CA ARG 121 12.704 -0.159 -26.165 1.00 1.00 PROF C +ATOM 3073 HA ARG 121 13.622 0.260 -26.546 1.00 1.00 PROF H +ATOM 3074 CB ARG 121 12.905 -0.687 -24.729 1.00 1.00 PROF C +ATOM 3075 HB1 ARG 121 11.933 -1.086 -24.354 1.00 1.00 PROF H +ATOM 3076 HB2 ARG 121 13.185 0.178 -24.089 1.00 1.00 PROF H +ATOM 3077 CG ARG 121 13.957 -1.792 -24.545 1.00 1.00 PROF C +ATOM 3078 HG1 ARG 121 14.900 -1.515 -25.062 1.00 1.00 PROF H +ATOM 3079 HG2 ARG 121 13.587 -2.729 -25.012 1.00 1.00 PROF H +ATOM 3080 CD ARG 121 14.212 -1.967 -23.048 1.00 1.00 PROF C +ATOM 3081 HD1 ARG 121 13.244 -2.076 -22.510 1.00 1.00 PROF H +ATOM 3082 HD2 ARG 121 14.740 -1.063 -22.666 1.00 1.00 PROF H +ATOM 3083 NE ARG 121 15.070 -3.156 -22.775 1.00 1.00 PROF N +ATOM 3084 HE ARG 121 15.983 -3.008 -22.430 1.00 1.00 PROF H +ATOM 3085 CZ ARG 121 14.634 -4.408 -22.833 1.00 1.00 PROF C +ATOM 3086 NH1 ARG 121 13.405 -4.669 -23.214 1.00 1.00 PROF N +ATOM 3087 HH11 ARG 121 12.804 -3.918 -23.463 1.00 1.00 PROF H +ATOM 3088 HH12 ARG 121 13.108 -5.577 -23.459 1.00 1.00 PROF H +ATOM 3089 NH2 ARG 121 15.394 -5.439 -22.497 1.00 1.00 PROF N +ATOM 3090 HH21 ARG 121 15.045 -6.372 -22.597 1.00 1.00 PROF H +ATOM 3091 HH22 ARG 121 16.356 -5.311 -22.349 1.00 1.00 PROF H +ATOM 3092 C ARG 121 12.313 -1.293 -27.102 1.00 1.00 PROF C +ATOM 3093 O ARG 121 13.145 -2.078 -27.563 1.00 1.00 PROF O +ATOM 3094 N ARG 122 11.008 -1.380 -27.431 1.00 1.00 PROF N +ATOM 3095 HN ARG 122 10.342 -0.749 -27.030 1.00 1.00 PROF H +ATOM 3096 CA ARG 122 10.490 -2.336 -28.372 1.00 1.00 PROF C +ATOM 3097 HA ARG 122 11.198 -3.140 -28.499 1.00 1.00 PROF H +ATOM 3098 CB ARG 122 9.151 -2.895 -27.859 1.00 1.00 PROF C +ATOM 3099 HB1 ARG 122 8.728 -3.576 -28.636 1.00 1.00 PROF H +ATOM 3100 HB2 ARG 122 8.426 -2.062 -27.719 1.00 1.00 PROF H +ATOM 3101 CG ARG 122 9.270 -3.689 -26.552 1.00 1.00 PROF C +ATOM 3102 HG1 ARG 122 9.633 -3.032 -25.737 1.00 1.00 PROF H +ATOM 3103 HG2 ARG 122 10.028 -4.492 -26.689 1.00 1.00 PROF H +ATOM 3104 CD ARG 122 7.917 -4.276 -26.187 1.00 1.00 PROF C +ATOM 3105 HD1 ARG 122 7.588 -4.966 -27.004 1.00 1.00 PROF H +ATOM 3106 HD2 ARG 122 7.178 -3.450 -26.049 1.00 1.00 PROF H +ATOM 3107 NE ARG 122 8.056 -5.022 -24.903 1.00 1.00 PROF N +ATOM 3108 HE ARG 122 8.937 -5.001 -24.405 1.00 1.00 PROF H +ATOM 3109 CZ ARG 122 7.078 -5.745 -24.396 1.00 1.00 PROF C +ATOM 3110 NH1 ARG 122 5.899 -5.825 -24.978 1.00 1.00 PROF N +ATOM 3111 HH11 ARG 122 5.224 -6.509 -24.691 1.00 1.00 PROF H +ATOM 3112 HH12 ARG 122 5.734 -5.251 -25.778 1.00 1.00 PROF H +ATOM 3113 NH2 ARG 122 7.314 -6.438 -23.313 1.00 1.00 PROF N +ATOM 3114 HH21 ARG 122 8.042 -6.099 -22.706 1.00 1.00 PROF H +ATOM 3115 HH22 ARG 122 6.672 -7.161 -23.083 1.00 1.00 PROF H +ATOM 3116 C ARG 122 10.256 -1.719 -29.736 1.00 1.00 PROF C +ATOM 3117 O ARG 122 9.746 -2.353 -30.650 1.00 1.00 PROF O +ATOM 3118 N GLY 123 10.618 -0.449 -29.919 1.00 1.00 PROF N +ATOM 3119 HN GLY 123 11.031 0.060 -29.159 1.00 1.00 PROF H +ATOM 3120 CA GLY 123 10.541 0.219 -31.199 1.00 1.00 PROF C +ATOM 3121 HA1 GLY 123 10.698 -0.509 -31.982 1.00 1.00 PROF H +ATOM 3122 HA2 GLY 123 11.284 0.999 -31.195 1.00 1.00 PROF H +ATOM 3123 C GLY 123 9.223 0.874 -31.477 1.00 1.00 PROF C +ATOM 3124 O GLY 123 9.083 1.432 -32.568 1.00 1.00 PROF O +ATOM 3125 N HSE 124 8.279 0.828 -30.520 1.00 1.00 PROF N +ATOM 3126 HN HSE 124 8.438 0.377 -29.640 1.00 1.00 PROF H +ATOM 3127 CA HSE 124 6.975 1.437 -30.666 1.00 1.00 PROF C +ATOM 3128 HA HSE 124 6.708 1.456 -31.714 1.00 1.00 PROF H +ATOM 3129 CB HSE 124 5.895 0.615 -29.910 1.00 1.00 PROF C +ATOM 3130 HB1 HSE 124 4.911 1.101 -30.081 1.00 1.00 PROF H +ATOM 3131 HB2 HSE 124 6.113 0.645 -28.823 1.00 1.00 PROF H +ATOM 3132 ND1 HSE 124 6.504 -1.838 -29.687 1.00 1.00 PROF N +ATOM 3133 CG HSE 124 5.797 -0.836 -30.347 1.00 1.00 PROF C +ATOM 3134 CE1 HSE 124 6.151 -2.964 -30.268 1.00 1.00 PROF C +ATOM 3135 HE1 HSE 124 6.534 -3.949 -29.989 1.00 1.00 PROF H +ATOM 3136 NE2 HSE 124 5.245 -2.755 -31.246 1.00 1.00 PROF N +ATOM 3137 HE2 HSE 124 4.838 -3.462 -31.822 1.00 1.00 PROF H +ATOM 3138 CD2 HSE 124 5.000 -1.396 -31.297 1.00 1.00 PROF C +ATOM 3139 HD2 HSE 124 4.305 -0.930 -31.983 1.00 1.00 PROF H +ATOM 3140 C HSE 124 6.979 2.915 -30.187 1.00 1.00 PROF C +ATOM 3141 OT1 HSE 124 8.031 3.445 -29.728 1.00 1.00 PROF O +ATOM 3142 OT2 HSE 124 5.919 3.582 -30.310 1.00 1.00 PROF O +TER +ATOM 3143 N SER 22 18.964 -5.193 -19.618 1.00 1.00 PROI N +ATOM 3144 HT1 SER 22 18.744 -5.152 -20.632 1.00 1.00 PROI H +ATOM 3145 HT2 SER 22 19.482 -6.098 -19.431 1.00 1.00 PROI H +ATOM 3146 HT3 SER 22 19.572 -4.402 -19.357 1.00 1.00 PROI H +ATOM 3147 CA SER 22 17.756 -5.279 -18.680 1.00 1.00 PROI C +ATOM 3148 HA SER 22 17.191 -6.120 -19.009 1.00 1.00 PROI H +ATOM 3149 CB SER 22 17.834 -5.459 -17.103 1.00 1.00 PROI C +ATOM 3150 HB1 SER 22 18.210 -4.577 -16.679 1.00 1.00 PROI H +ATOM 3151 HB2 SER 22 18.370 -6.275 -16.617 1.00 1.00 PROI H +ATOM 3152 OG SER 22 16.626 -5.578 -16.433 1.00 1.00 PROI O +ATOM 3153 HG1 SER 22 16.668 -6.465 -16.066 1.00 1.00 PROI H +ATOM 3154 C SER 22 17.014 -4.037 -18.873 1.00 1.00 PROI C +ATOM 3155 O SER 22 17.579 -2.942 -18.940 1.00 1.00 PROI O +ATOM 3156 N ALA 23 15.714 -4.206 -18.965 1.00 1.00 PROI N +ATOM 3157 HN ALA 23 15.323 -5.113 -18.786 1.00 1.00 PROI H +ATOM 3158 CA ALA 23 14.784 -3.141 -19.066 1.00 1.00 PROI C +ATOM 3159 HA ALA 23 15.063 -2.567 -19.937 1.00 1.00 PROI H +ATOM 3160 CB ALA 23 13.386 -3.721 -19.216 1.00 1.00 PROI C +ATOM 3161 HB1 ALA 23 13.103 -4.305 -18.313 1.00 1.00 PROI H +ATOM 3162 HB2 ALA 23 13.334 -4.385 -20.102 1.00 1.00 PROI H +ATOM 3163 HB3 ALA 23 12.643 -2.909 -19.347 1.00 1.00 PROI H +ATOM 3164 C ALA 23 14.820 -2.201 -17.895 1.00 1.00 PROI C +ATOM 3165 O ALA 23 15.249 -2.543 -16.801 1.00 1.00 PROI O +ATOM 3166 N LEU 24 14.402 -0.958 -18.119 1.00 1.00 PROI N +ATOM 3167 HN LEU 24 14.056 -0.678 -19.010 1.00 1.00 PROI H +ATOM 3168 CA LEU 24 14.452 0.037 -17.094 1.00 1.00 PROI C +ATOM 3169 HA LEU 24 15.483 0.232 -16.843 1.00 1.00 PROI H +ATOM 3170 CB LEU 24 13.797 1.306 -17.619 1.00 1.00 PROI C +ATOM 3171 HB1 LEU 24 12.815 1.053 -18.083 1.00 1.00 PROI H +ATOM 3172 HB2 LEU 24 14.423 1.708 -18.441 1.00 1.00 PROI H +ATOM 3173 CG LEU 24 13.585 2.306 -16.469 1.00 1.00 PROI C +ATOM 3174 HG LEU 24 12.931 1.958 -15.642 1.00 1.00 PROI H +ATOM 3175 CD1 LEU 24 14.921 2.846 -15.957 1.00 1.00 PROI C +ATOM 3176 HD11 LEU 24 15.280 3.691 -16.536 1.00 1.00 PROI H +ATOM 3177 HD12 LEU 24 15.728 2.100 -16.065 1.00 1.00 PROI H +ATOM 3178 HD13 LEU 24 14.828 3.189 -14.911 1.00 1.00 PROI H +ATOM 3179 CD2 LEU 24 12.765 3.352 -17.019 1.00 1.00 PROI C +ATOM 3180 HD21 LEU 24 11.969 2.955 -17.692 1.00 1.00 PROI H +ATOM 3181 HD22 LEU 24 13.554 3.766 -17.660 1.00 1.00 PROI H +ATOM 3182 HD23 LEU 24 12.358 4.143 -16.356 1.00 1.00 PROI H +ATOM 3183 C LEU 24 13.742 -0.286 -15.800 1.00 1.00 PROI C +ATOM 3184 O LEU 24 14.288 -0.048 -14.728 1.00 1.00 PROI O +ATOM 3185 N HSE 25 12.500 -0.785 -15.865 1.00 1.00 PROI N +ATOM 3186 HN HSE 25 12.054 -0.904 -16.746 1.00 1.00 PROI H +ATOM 3187 CA HSE 25 11.722 -1.078 -14.677 1.00 1.00 PROI C +ATOM 3188 HA HSE 25 11.654 -0.172 -14.087 1.00 1.00 PROI H +ATOM 3189 CB HSE 25 10.304 -1.548 -15.047 1.00 1.00 PROI C +ATOM 3190 HB1 HSE 25 9.785 -0.663 -15.453 1.00 1.00 PROI H +ATOM 3191 HB2 HSE 25 9.751 -1.869 -14.143 1.00 1.00 PROI H +ATOM 3192 ND1 HSE 25 10.224 -3.944 -15.747 1.00 1.00 PROI N +ATOM 3193 CG HSE 25 10.267 -2.619 -16.106 1.00 1.00 PROI C +ATOM 3194 CE1 HSE 25 10.142 -4.625 -16.875 1.00 1.00 PROI C +ATOM 3195 HE1 HSE 25 10.077 -5.713 -16.960 1.00 1.00 PROI H +ATOM 3196 NE2 HSE 25 10.125 -3.803 -17.943 1.00 1.00 PROI N +ATOM 3197 HE2 HSE 25 10.114 -4.068 -18.907 1.00 1.00 PROI H +ATOM 3198 CD2 HSE 25 10.186 -2.522 -17.455 1.00 1.00 PROI C +ATOM 3199 HD2 HSE 25 10.163 -1.686 -18.110 1.00 1.00 PROI H +ATOM 3200 C HSE 25 12.368 -2.078 -13.755 1.00 1.00 PROI C +ATOM 3201 O HSE 25 12.242 -1.985 -12.538 1.00 1.00 PROI O +ATOM 3202 N TRP 26 13.104 -3.051 -14.303 1.00 1.00 PROI N +ATOM 3203 HN TRP 26 13.228 -3.109 -15.291 1.00 1.00 PROI H +ATOM 3204 CA TRP 26 13.869 -3.963 -13.490 1.00 1.00 PROI C +ATOM 3205 HA TRP 26 13.247 -4.275 -12.679 1.00 1.00 PROI H +ATOM 3206 CB TRP 26 14.298 -5.186 -14.318 1.00 1.00 PROI C +ATOM 3207 HB1 TRP 26 14.946 -5.853 -13.709 1.00 1.00 PROI H +ATOM 3208 HB2 TRP 26 14.885 -4.785 -15.165 1.00 1.00 PROI H +ATOM 3209 CG TRP 26 13.166 -5.996 -14.867 1.00 1.00 PROI C +ATOM 3210 CD1 TRP 26 13.069 -6.511 -16.138 1.00 1.00 PROI C +ATOM 3211 HD1 TRP 26 13.808 -6.336 -16.910 1.00 1.00 PROI H +ATOM 3212 NE1 TRP 26 11.911 -7.251 -16.250 1.00 1.00 PROI N +ATOM 3213 HE1 TRP 26 11.516 -7.646 -17.052 1.00 1.00 PROI H +ATOM 3214 CE2 TRP 26 11.216 -7.172 -15.074 1.00 1.00 PROI C +ATOM 3215 CD2 TRP 26 11.975 -6.396 -14.167 1.00 1.00 PROI C +ATOM 3216 CE3 TRP 26 11.495 -6.195 -12.866 1.00 1.00 PROI C +ATOM 3217 HE3 TRP 26 12.032 -5.637 -12.121 1.00 1.00 PROI H +ATOM 3218 CZ3 TRP 26 10.263 -6.739 -12.512 1.00 1.00 PROI C +ATOM 3219 HZ3 TRP 26 9.882 -6.571 -11.513 1.00 1.00 PROI H +ATOM 3220 CZ2 TRP 26 10.004 -7.728 -14.710 1.00 1.00 PROI C +ATOM 3221 HZ2 TRP 26 9.430 -8.327 -15.397 1.00 1.00 PROI H +ATOM 3222 CH2 TRP 26 9.528 -7.494 -13.416 1.00 1.00 PROI C +ATOM 3223 HH2 TRP 26 8.579 -7.914 -13.113 1.00 1.00 PROI H +ATOM 3224 C TRP 26 15.045 -3.307 -12.808 1.00 1.00 PROI C +ATOM 3225 O TRP 26 15.314 -3.532 -11.624 1.00 1.00 PROI O +ATOM 3226 N ARG 27 15.742 -2.425 -13.551 1.00 1.00 PROI N +ATOM 3227 HN ARG 27 15.509 -2.303 -14.513 1.00 1.00 PROI H +ATOM 3228 CA ARG 27 16.874 -1.675 -13.034 1.00 1.00 PROI C +ATOM 3229 HA ARG 27 17.589 -2.364 -12.600 1.00 1.00 PROI H +ATOM 3230 CB ARG 27 17.472 -0.701 -14.103 1.00 1.00 PROI C +ATOM 3231 HB1 ARG 27 18.397 -0.257 -13.646 1.00 1.00 PROI H +ATOM 3232 HB2 ARG 27 16.776 0.068 -14.465 1.00 1.00 PROI H +ATOM 3233 CG ARG 27 17.889 -1.446 -15.336 1.00 1.00 PROI C +ATOM 3234 HG1 ARG 27 17.190 -2.136 -15.829 1.00 1.00 PROI H +ATOM 3235 HG2 ARG 27 18.354 -2.064 -14.597 1.00 1.00 PROI H +ATOM 3236 CD ARG 27 18.837 -0.803 -16.337 1.00 1.00 PROI C +ATOM 3237 HD1 ARG 27 18.332 0.049 -16.827 1.00 1.00 PROI H +ATOM 3238 HD2 ARG 27 19.070 -1.528 -17.155 1.00 1.00 PROI H +ATOM 3239 NE ARG 27 20.076 -0.338 -15.607 1.00 1.00 PROI N +ATOM 3240 HE ARG 27 20.164 -0.543 -14.635 1.00 1.00 PROI H +ATOM 3241 CZ ARG 27 21.059 0.343 -16.181 1.00 1.00 PROI C +ATOM 3242 NH1 ARG 27 21.149 0.377 -17.497 1.00 1.00 PROI N +ATOM 3243 HH11 ARG 27 21.677 1.092 -17.937 1.00 1.00 PROI H +ATOM 3244 HH12 ARG 27 20.530 -0.176 -18.029 1.00 1.00 PROI H +ATOM 3245 NH2 ARG 27 22.020 0.874 -15.449 1.00 1.00 PROI N +ATOM 3246 HH21 ARG 27 22.115 0.633 -14.492 1.00 1.00 PROI H +ATOM 3247 HH22 ARG 27 22.789 1.247 -15.939 1.00 1.00 PROI H +ATOM 3248 C ARG 27 16.527 -0.784 -11.931 1.00 1.00 PROI C +ATOM 3249 O ARG 27 17.183 -0.751 -10.894 1.00 1.00 PROI O +ATOM 3250 N ALA 28 15.443 -0.044 -12.162 1.00 1.00 PROI N +ATOM 3251 HN ALA 28 14.976 -0.147 -13.049 1.00 1.00 PROI H +ATOM 3252 CA ALA 28 14.910 0.879 -11.220 1.00 1.00 PROI C +ATOM 3253 HA ALA 28 15.707 1.561 -10.957 1.00 1.00 PROI H +ATOM 3254 CB ALA 28 13.744 1.640 -11.862 1.00 1.00 PROI C +ATOM 3255 HB1 ALA 28 12.928 0.945 -12.157 1.00 1.00 PROI H +ATOM 3256 HB2 ALA 28 14.090 2.173 -12.773 1.00 1.00 PROI H +ATOM 3257 HB3 ALA 28 13.345 2.386 -11.146 1.00 1.00 PROI H +ATOM 3258 C ALA 28 14.471 0.172 -9.954 1.00 1.00 PROI C +ATOM 3259 O ALA 28 14.674 0.667 -8.850 1.00 1.00 PROI O +ATOM 3260 N ALA 29 13.870 -1.032 -10.094 1.00 1.00 PROI N +ATOM 3261 HN ALA 29 13.726 -1.428 -11.001 1.00 1.00 PROI H +ATOM 3262 CA ALA 29 13.458 -1.842 -8.972 1.00 1.00 PROI C +ATOM 3263 HA ALA 29 12.829 -1.250 -8.333 1.00 1.00 PROI H +ATOM 3264 CB ALA 29 12.692 -3.084 -9.457 1.00 1.00 PROI C +ATOM 3265 HB1 ALA 29 13.343 -3.731 -10.084 1.00 1.00 PROI H +ATOM 3266 HB2 ALA 29 11.814 -2.778 -10.063 1.00 1.00 PROI H +ATOM 3267 HB3 ALA 29 12.335 -3.679 -8.589 1.00 1.00 PROI H +ATOM 3268 C ALA 29 14.617 -2.286 -8.126 1.00 1.00 PROI C +ATOM 3269 O ALA 29 14.617 -2.167 -6.898 1.00 1.00 PROI O +ATOM 3270 N GLY 30 15.687 -2.761 -8.795 1.00 1.00 PROI N +ATOM 3271 HN GLY 30 15.658 -2.814 -9.797 1.00 1.00 PROI H +ATOM 3272 CA GLY 30 16.901 -3.183 -8.133 1.00 1.00 PROI C +ATOM 3273 HA1 GLY 30 17.616 -3.507 -8.868 1.00 1.00 PROI H +ATOM 3274 HA2 GLY 30 16.654 -3.920 -7.383 1.00 1.00 PROI H +ATOM 3275 C GLY 30 17.489 -2.046 -7.421 1.00 1.00 PROI C +ATOM 3276 O GLY 30 17.663 -2.104 -6.226 1.00 1.00 PROI O +ATOM 3277 N ALA 31 17.676 -0.925 -8.090 1.00 1.00 PROI N +ATOM 3278 HN ALA 31 17.391 -0.827 -9.050 1.00 1.00 PROI H +ATOM 3279 CA ALA 31 18.235 0.232 -7.497 1.00 1.00 PROI C +ATOM 3280 HA ALA 31 19.232 0.025 -7.137 1.00 1.00 PROI H +ATOM 3281 CB ALA 31 18.390 1.162 -8.658 1.00 1.00 PROI C +ATOM 3282 HB1 ALA 31 17.395 1.535 -9.007 1.00 1.00 PROI H +ATOM 3283 HB2 ALA 31 18.960 0.830 -9.540 1.00 1.00 PROI H +ATOM 3284 HB3 ALA 31 19.015 1.933 -8.181 1.00 1.00 PROI H +ATOM 3285 C ALA 31 17.432 0.797 -6.305 1.00 1.00 PROI C +ATOM 3286 O ALA 31 17.989 1.258 -5.309 1.00 1.00 PROI O +ATOM 3287 N ALA 32 16.090 0.699 -6.366 1.00 1.00 PROI N +ATOM 3288 HN ALA 32 15.660 0.457 -7.241 1.00 1.00 PROI H +ATOM 3289 CA ALA 32 15.167 0.917 -5.256 1.00 1.00 PROI C +ATOM 3290 HA ALA 32 15.456 1.731 -4.675 1.00 1.00 PROI H +ATOM 3291 CB ALA 32 13.694 0.909 -5.746 1.00 1.00 PROI C +ATOM 3292 HB1 ALA 32 13.380 -0.103 -6.049 1.00 1.00 PROI H +ATOM 3293 HB2 ALA 32 13.576 1.574 -6.628 1.00 1.00 PROI H +ATOM 3294 HB3 ALA 32 13.003 1.271 -4.960 1.00 1.00 PROI H +ATOM 3295 C ALA 32 15.372 0.128 -4.050 1.00 1.00 PROI C +ATOM 3296 O ALA 32 15.349 0.592 -2.913 1.00 1.00 PROI O +ATOM 3297 N THR 33 15.671 -1.107 -4.263 1.00 1.00 PROI N +ATOM 3298 HN THR 33 15.750 -1.407 -5.212 1.00 1.00 PROI H +ATOM 3299 CA THR 33 15.975 -1.964 -3.159 1.00 1.00 PROI C +ATOM 3300 HA THR 33 15.169 -1.876 -2.440 1.00 1.00 PROI H +ATOM 3301 CB THR 33 16.107 -3.356 -3.670 1.00 1.00 PROI C +ATOM 3302 HB THR 33 16.944 -3.436 -4.399 1.00 1.00 PROI H +ATOM 3303 OG1 THR 33 14.899 -3.725 -4.323 1.00 1.00 PROI O +ATOM 3304 HG1 THR 33 14.787 -3.114 -5.069 1.00 1.00 PROI H +ATOM 3305 CG2 THR 33 16.355 -4.300 -2.498 1.00 1.00 PROI C +ATOM 3306 HG21 THR 33 15.598 -4.119 -1.704 1.00 1.00 PROI H +ATOM 3307 HG22 THR 33 17.368 -4.143 -2.069 1.00 1.00 PROI H +ATOM 3308 HG23 THR 33 16.276 -5.347 -2.850 1.00 1.00 PROI H +ATOM 3309 C THR 33 17.237 -1.580 -2.441 1.00 1.00 PROI C +ATOM 3310 O THR 33 17.306 -1.513 -1.218 1.00 1.00 PROI O +ATOM 3311 N VAL 34 18.273 -1.251 -3.217 1.00 1.00 PROI N +ATOM 3312 HN VAL 34 18.205 -1.313 -4.211 1.00 1.00 PROI H +ATOM 3313 CA VAL 34 19.552 -0.800 -2.747 1.00 1.00 PROI C +ATOM 3314 HA VAL 34 19.863 -1.419 -1.934 1.00 1.00 PROI H +ATOM 3315 CB VAL 34 20.470 -0.471 -3.903 1.00 1.00 PROI C +ATOM 3316 HB VAL 34 20.131 0.360 -4.552 1.00 1.00 PROI H +ATOM 3317 CG1 VAL 34 21.870 0.003 -3.397 1.00 1.00 PROI C +ATOM 3318 HG11 VAL 34 22.180 -0.599 -2.570 1.00 1.00 PROI H +ATOM 3319 HG12 VAL 34 21.880 1.013 -2.941 1.00 1.00 PROI H +ATOM 3320 HG13 VAL 34 22.684 -0.092 -4.137 1.00 1.00 PROI H +ATOM 3321 CG2 VAL 34 20.328 -1.677 -4.813 1.00 1.00 PROI C +ATOM 3322 HG21 VAL 34 19.441 -2.010 -5.270 1.00 1.00 PROI H +ATOM 3323 HG22 VAL 34 20.262 -2.578 -4.181 1.00 1.00 PROI H +ATOM 3324 HG23 VAL 34 21.147 -1.711 -5.557 1.00 1.00 PROI H +ATOM 3325 C VAL 34 19.467 0.388 -2.022 1.00 1.00 PROI C +ATOM 3326 O VAL 34 20.051 0.503 -0.944 1.00 1.00 PROI O +ATOM 3327 N LEU 35 18.646 1.308 -2.572 1.00 1.00 PROI N +ATOM 3328 HN LEU 35 18.295 1.195 -3.502 1.00 1.00 PROI H +ATOM 3329 CA LEU 35 18.365 2.511 -1.884 1.00 1.00 PROI C +ATOM 3330 HA LEU 35 19.280 2.548 -1.419 1.00 1.00 PROI H +ATOM 3331 CB LEU 35 17.896 3.772 -2.883 1.00 1.00 PROI C +ATOM 3332 HB1 LEU 35 17.091 3.251 -3.360 1.00 1.00 PROI H +ATOM 3333 HB2 LEU 35 18.319 3.735 -3.896 1.00 1.00 PROI H +ATOM 3334 CG LEU 35 17.789 5.409 -2.502 1.00 1.00 PROI C +ATOM 3335 HG LEU 35 17.371 5.379 -1.546 1.00 1.00 PROI H +ATOM 3336 CD1 LEU 35 18.881 6.594 -2.356 1.00 1.00 PROI C +ATOM 3337 HD11 LEU 35 19.595 6.043 -2.869 1.00 1.00 PROI H +ATOM 3338 HD12 LEU 35 19.692 6.569 -1.622 1.00 1.00 PROI H +ATOM 3339 HD13 LEU 35 19.038 7.371 -1.585 1.00 1.00 PROI H +ATOM 3340 CD2 LEU 35 16.986 6.271 -3.469 1.00 1.00 PROI C +ATOM 3341 HD21 LEU 35 15.977 5.978 -3.736 1.00 1.00 PROI H +ATOM 3342 HD22 LEU 35 17.540 6.318 -4.421 1.00 1.00 PROI H +ATOM 3343 HD23 LEU 35 16.831 7.264 -3.009 1.00 1.00 PROI H +ATOM 3344 C LEU 35 17.787 2.184 -0.539 1.00 1.00 PROI C +ATOM 3345 O LEU 35 18.167 2.676 0.524 1.00 1.00 PROI O +ATOM 3346 N LEU 36 16.857 1.266 -0.551 1.00 1.00 PROI N +ATOM 3347 HN LEU 36 16.501 0.962 -1.435 1.00 1.00 PROI H +ATOM 3348 CA LEU 36 16.142 0.986 0.638 1.00 1.00 PROI C +ATOM 3349 HA LEU 36 16.038 1.826 1.141 1.00 1.00 PROI H +ATOM 3350 CB LEU 36 14.818 0.342 0.364 1.00 1.00 PROI C +ATOM 3351 HB1 LEU 36 15.106 -0.631 -0.089 1.00 1.00 PROI H +ATOM 3352 HB2 LEU 36 14.259 0.923 -0.407 1.00 1.00 PROI H +ATOM 3353 CG LEU 36 13.948 0.131 1.605 1.00 1.00 PROI C +ATOM 3354 HG LEU 36 14.556 -0.359 2.400 1.00 1.00 PROI H +ATOM 3355 CD1 LEU 36 13.351 1.419 2.200 1.00 1.00 PROI C +ATOM 3356 HD11 LEU 36 12.887 2.025 1.390 1.00 1.00 PROI H +ATOM 3357 HD12 LEU 36 14.145 2.026 2.690 1.00 1.00 PROI H +ATOM 3358 HD13 LEU 36 12.581 1.194 2.961 1.00 1.00 PROI H +ATOM 3359 CD2 LEU 36 12.838 -0.817 1.184 1.00 1.00 PROI C +ATOM 3360 HD21 LEU 36 13.289 -1.753 0.788 1.00 1.00 PROI H +ATOM 3361 HD22 LEU 36 12.228 -0.343 0.385 1.00 1.00 PROI H +ATOM 3362 HD23 LEU 36 12.199 -1.049 2.058 1.00 1.00 PROI H +ATOM 3363 C LEU 36 16.869 0.617 1.813 1.00 1.00 PROI C +ATOM 3364 O LEU 36 16.805 1.237 2.877 1.00 1.00 PROI O +ATOM 3365 N VAL 37 17.770 -0.251 1.544 1.00 1.00 PROI N +ATOM 3366 HN VAL 37 17.873 -0.536 0.590 1.00 1.00 PROI H +ATOM 3367 CA VAL 37 18.651 -0.660 2.552 1.00 1.00 PROI C +ATOM 3368 HA VAL 37 18.064 -1.050 3.365 1.00 1.00 PROI H +ATOM 3369 CB VAL 37 19.469 -1.712 1.974 1.00 1.00 PROI C +ATOM 3370 HB VAL 37 19.975 -1.186 1.136 1.00 1.00 PROI H +ATOM 3371 CG1 VAL 37 20.415 -2.159 3.071 1.00 1.00 PROI C +ATOM 3372 HG11 VAL 37 19.922 -2.300 4.044 1.00 1.00 PROI H +ATOM 3373 HG12 VAL 37 21.309 -1.496 3.162 1.00 1.00 PROI H +ATOM 3374 HG13 VAL 37 20.647 -3.188 2.835 1.00 1.00 PROI H +ATOM 3375 CG2 VAL 37 18.618 -2.916 1.495 1.00 1.00 PROI C +ATOM 3376 HG21 VAL 37 17.908 -2.645 0.694 1.00 1.00 PROI H +ATOM 3377 HG22 VAL 37 18.047 -3.339 2.345 1.00 1.00 PROI H +ATOM 3378 HG23 VAL 37 19.269 -3.724 1.094 1.00 1.00 PROI H +ATOM 3379 C VAL 37 19.556 0.441 3.079 1.00 1.00 PROI C +ATOM 3380 O VAL 37 19.797 0.536 4.275 1.00 1.00 PROI O +ATOM 3381 N ILE 38 20.067 1.326 2.212 1.00 1.00 PROI N +ATOM 3382 HN ILE 38 19.785 1.332 1.249 1.00 1.00 PROI H +ATOM 3383 CA ILE 38 20.890 2.425 2.674 1.00 1.00 PROI C +ATOM 3384 HA ILE 38 21.720 2.024 3.232 1.00 1.00 PROI H +ATOM 3385 CB ILE 38 21.418 3.204 1.501 1.00 1.00 PROI C +ATOM 3386 HB ILE 38 20.489 3.433 1.002 1.00 1.00 PROI H +ATOM 3387 CG2 ILE 38 22.134 4.503 1.927 1.00 1.00 PROI C +ATOM 3388 HG21 ILE 38 23.011 4.234 2.548 1.00 1.00 PROI H +ATOM 3389 HG22 ILE 38 21.478 5.190 2.498 1.00 1.00 PROI H +ATOM 3390 HG23 ILE 38 22.486 5.073 1.043 1.00 1.00 PROI H +ATOM 3391 CG1 ILE 38 22.281 2.334 0.560 1.00 1.00 PROI C +ATOM 3392 HG11 ILE 38 21.715 1.471 0.186 1.00 1.00 PROI H +ATOM 3393 HG12 ILE 38 23.076 1.897 1.124 1.00 1.00 PROI H +ATOM 3394 CD ILE 38 22.988 3.045 -0.578 1.00 1.00 PROI C +ATOM 3395 HD1 ILE 38 23.709 3.825 -0.284 1.00 1.00 PROI H +ATOM 3396 HD2 ILE 38 22.255 3.625 -1.057 1.00 1.00 PROI H +ATOM 3397 HD3 ILE 38 23.400 2.352 -1.335 1.00 1.00 PROI H +ATOM 3398 C ILE 38 20.122 3.370 3.582 1.00 1.00 PROI C +ATOM 3399 O ILE 38 20.620 3.804 4.619 1.00 1.00 PROI O +ATOM 3400 N VAL 39 18.863 3.707 3.226 1.00 1.00 PROI N +ATOM 3401 HN VAL 39 18.455 3.346 2.381 1.00 1.00 PROI H +ATOM 3402 CA VAL 39 18.030 4.538 4.084 1.00 1.00 PROI C +ATOM 3403 HA VAL 39 18.574 5.445 4.300 1.00 1.00 PROI H +ATOM 3404 CB VAL 39 16.738 4.959 3.451 1.00 1.00 PROI C +ATOM 3405 HB VAL 39 16.214 4.003 3.226 1.00 1.00 PROI H +ATOM 3406 CG1 VAL 39 15.741 5.689 4.381 1.00 1.00 PROI C +ATOM 3407 HG11 VAL 39 16.238 6.547 4.868 1.00 1.00 PROI H +ATOM 3408 HG12 VAL 39 15.338 4.987 5.144 1.00 1.00 PROI H +ATOM 3409 HG13 VAL 39 14.873 6.067 3.799 1.00 1.00 PROI H +ATOM 3410 CG2 VAL 39 17.152 5.863 2.261 1.00 1.00 PROI C +ATOM 3411 HG21 VAL 39 17.711 5.292 1.486 1.00 1.00 PROI H +ATOM 3412 HG22 VAL 39 17.717 6.753 2.577 1.00 1.00 PROI H +ATOM 3413 HG23 VAL 39 16.284 6.310 1.763 1.00 1.00 PROI H +ATOM 3414 C VAL 39 17.724 3.878 5.388 1.00 1.00 PROI C +ATOM 3415 O VAL 39 17.687 4.545 6.416 1.00 1.00 PROI O +ATOM 3416 N LEU 40 17.491 2.549 5.395 1.00 1.00 PROI N +ATOM 3417 HN LEU 40 17.502 2.016 4.543 1.00 1.00 PROI H +ATOM 3418 CA LEU 40 17.244 1.831 6.631 1.00 1.00 PROI C +ATOM 3419 HA LEU 40 16.411 2.299 7.136 1.00 1.00 PROI H +ATOM 3420 CB LEU 40 16.933 0.340 6.369 1.00 1.00 PROI C +ATOM 3421 HB1 LEU 40 16.832 -0.191 7.345 1.00 1.00 PROI H +ATOM 3422 HB2 LEU 40 17.784 -0.112 5.813 1.00 1.00 PROI H +ATOM 3423 CG LEU 40 15.640 0.046 5.588 1.00 1.00 PROI C +ATOM 3424 HG LEU 40 15.628 0.610 4.640 1.00 1.00 PROI H +ATOM 3425 CD1 LEU 40 15.584 -1.450 5.256 1.00 1.00 PROI C +ATOM 3426 HD11 LEU 40 15.580 -2.032 6.200 1.00 1.00 PROI H +ATOM 3427 HD12 LEU 40 16.473 -1.758 4.667 1.00 1.00 PROI H +ATOM 3428 HD13 LEU 40 14.668 -1.694 4.679 1.00 1.00 PROI H +ATOM 3429 CD2 LEU 40 14.392 0.488 6.351 1.00 1.00 PROI C +ATOM 3430 HD21 LEU 40 14.419 1.581 6.541 1.00 1.00 PROI H +ATOM 3431 HD22 LEU 40 14.339 -0.043 7.321 1.00 1.00 PROI H +ATOM 3432 HD23 LEU 40 13.482 0.257 5.759 1.00 1.00 PROI H +ATOM 3433 C LEU 40 18.422 1.903 7.584 1.00 1.00 PROI C +ATOM 3434 O LEU 40 18.278 2.192 8.771 1.00 1.00 PROI O +ATOM 3435 N LEU 41 19.643 1.684 7.068 1.00 1.00 PROI N +ATOM 3436 HN LEU 41 19.738 1.462 6.095 1.00 1.00 PROI H +ATOM 3437 CA LEU 41 20.854 1.782 7.851 1.00 1.00 PROI C +ATOM 3438 HA LEU 41 20.732 1.166 8.732 1.00 1.00 PROI H +ATOM 3439 CB LEU 41 22.060 1.282 7.035 1.00 1.00 PROI C +ATOM 3440 HB1 LEU 41 22.976 1.382 7.659 1.00 1.00 PROI H +ATOM 3441 HB2 LEU 41 22.189 1.921 6.131 1.00 1.00 PROI H +ATOM 3442 CG LEU 41 21.895 -0.191 6.601 1.00 1.00 PROI C +ATOM 3443 HG LEU 41 20.988 -0.310 5.985 1.00 1.00 PROI H +ATOM 3444 CD1 LEU 41 23.006 -0.709 5.741 1.00 1.00 PROI C +ATOM 3445 HD11 LEU 41 23.860 -0.966 6.413 1.00 1.00 PROI H +ATOM 3446 HD12 LEU 41 23.271 0.033 4.970 1.00 1.00 PROI H +ATOM 3447 HD13 LEU 41 22.764 -1.648 5.238 1.00 1.00 PROI H +ATOM 3448 CD2 LEU 41 21.829 -1.134 7.790 1.00 1.00 PROI C +ATOM 3449 HD21 LEU 41 20.905 -0.946 8.367 1.00 1.00 PROI H +ATOM 3450 HD22 LEU 41 22.718 -0.981 8.440 1.00 1.00 PROI H +ATOM 3451 HD23 LEU 41 21.839 -2.184 7.424 1.00 1.00 PROI H +ATOM 3452 C LEU 41 21.145 3.179 8.344 1.00 1.00 PROI C +ATOM 3453 O LEU 41 21.406 3.404 9.527 1.00 1.00 PROI O +ATOM 3454 N ALA 42 21.052 4.179 7.448 1.00 1.00 PROI N +ATOM 3455 HN ALA 42 20.828 3.992 6.486 1.00 1.00 PROI H +ATOM 3456 CA ALA 42 21.241 5.564 7.810 1.00 1.00 PROI C +ATOM 3457 HA ALA 42 22.195 5.649 8.315 1.00 1.00 PROI H +ATOM 3458 CB ALA 42 21.243 6.449 6.556 1.00 1.00 PROI C +ATOM 3459 HB1 ALA 42 20.272 6.370 6.019 1.00 1.00 PROI H +ATOM 3460 HB2 ALA 42 22.047 6.122 5.863 1.00 1.00 PROI H +ATOM 3461 HB3 ALA 42 21.422 7.511 6.829 1.00 1.00 PROI H +ATOM 3462 C ALA 42 20.186 6.049 8.780 1.00 1.00 PROI C +ATOM 3463 O ALA 42 20.474 6.732 9.757 1.00 1.00 PROI O +ATOM 3464 N GLY 43 18.922 5.650 8.555 1.00 1.00 PROI N +ATOM 3465 HN GLY 43 18.705 5.103 7.736 1.00 1.00 PROI H +ATOM 3466 CA GLY 43 17.806 5.993 9.416 1.00 1.00 PROI C +ATOM 3467 HA1 GLY 43 16.912 5.566 8.987 1.00 1.00 PROI H +ATOM 3468 HA2 GLY 43 17.770 7.069 9.504 1.00 1.00 PROI H +ATOM 3469 C GLY 43 17.956 5.424 10.792 1.00 1.00 PROI C +ATOM 3470 O GLY 43 17.648 6.077 11.780 1.00 1.00 PROI O +ATOM 3471 N SER 44 18.475 4.191 10.896 1.00 1.00 PROI N +ATOM 3472 HN SER 44 18.722 3.683 10.070 1.00 1.00 PROI H +ATOM 3473 CA SER 44 18.760 3.562 12.173 1.00 1.00 PROI C +ATOM 3474 HA SER 44 17.850 3.561 12.759 1.00 1.00 PROI H +ATOM 3475 CB SER 44 19.257 2.120 11.991 1.00 1.00 PROI C +ATOM 3476 HB1 SER 44 19.450 1.628 12.973 1.00 1.00 PROI H +ATOM 3477 HB2 SER 44 20.184 2.081 11.379 1.00 1.00 PROI H +ATOM 3478 OG SER 44 18.255 1.381 11.323 1.00 1.00 PROI O +ATOM 3479 HG1 SER 44 18.193 1.701 10.407 1.00 1.00 PROI H +ATOM 3480 C SER 44 19.807 4.296 12.959 1.00 1.00 PROI C +ATOM 3481 O SER 44 19.632 4.594 14.142 1.00 1.00 PROI O +ATOM 3482 N TYR 45 20.915 4.675 12.286 1.00 1.00 PROI N +ATOM 3483 HN TYR 45 21.045 4.417 11.323 1.00 1.00 PROI H +ATOM 3484 CA TYR 45 21.967 5.460 12.908 1.00 1.00 PROI C +ATOM 3485 HA TYR 45 22.311 4.910 13.766 1.00 1.00 PROI H +ATOM 3486 CB TYR 45 23.147 5.643 11.909 1.00 1.00 PROI C +ATOM 3487 HB1 TYR 45 22.754 6.098 10.973 1.00 1.00 PROI H +ATOM 3488 HB2 TYR 45 23.578 4.654 11.646 1.00 1.00 PROI H +ATOM 3489 CG TYR 45 24.260 6.536 12.424 1.00 1.00 PROI C +ATOM 3490 CD1 TYR 45 25.291 6.015 13.223 1.00 1.00 PROI C +ATOM 3491 HD1 TYR 45 25.280 4.965 13.489 1.00 1.00 PROI H +ATOM 3492 CE1 TYR 45 26.328 6.846 13.680 1.00 1.00 PROI C +ATOM 3493 HE1 TYR 45 27.113 6.430 14.293 1.00 1.00 PROI H +ATOM 3494 CZ TYR 45 26.337 8.206 13.339 1.00 1.00 PROI C +ATOM 3495 OH TYR 45 27.342 9.073 13.812 1.00 1.00 PROI O +ATOM 3496 HH TYR 45 27.696 8.688 14.617 1.00 1.00 PROI H +ATOM 3497 CD2 TYR 45 24.289 7.902 12.083 1.00 1.00 PROI C +ATOM 3498 HD2 TYR 45 23.503 8.314 11.468 1.00 1.00 PROI H +ATOM 3499 CE2 TYR 45 25.322 8.731 12.539 1.00 1.00 PROI C +ATOM 3500 HE2 TYR 45 25.339 9.780 12.278 1.00 1.00 PROI H +ATOM 3501 C TYR 45 21.487 6.817 13.397 1.00 1.00 PROI C +ATOM 3502 O TYR 45 21.719 7.227 14.537 1.00 1.00 PROI O +ATOM 3503 N LEU 46 20.775 7.536 12.520 1.00 1.00 PROI N +ATOM 3504 HN LEU 46 20.603 7.191 11.591 1.00 1.00 PROI H +ATOM 3505 CA LEU 46 20.273 8.857 12.796 1.00 1.00 PROI C +ATOM 3506 HA LEU 46 21.079 9.428 13.230 1.00 1.00 PROI H +ATOM 3507 CB LEU 46 19.792 9.536 11.499 1.00 1.00 PROI C +ATOM 3508 HB1 LEU 46 19.268 10.489 11.745 1.00 1.00 PROI H +ATOM 3509 HB2 LEU 46 19.069 8.864 10.985 1.00 1.00 PROI H +ATOM 3510 CG LEU 46 20.934 9.879 10.527 1.00 1.00 PROI C +ATOM 3511 HG LEU 46 21.549 8.971 10.330 1.00 1.00 PROI H +ATOM 3512 CD1 LEU 46 20.349 10.348 9.188 1.00 1.00 PROI C +ATOM 3513 HD11 LEU 46 19.713 11.246 9.342 1.00 1.00 PROI H +ATOM 3514 HD12 LEU 46 19.721 9.545 8.744 1.00 1.00 PROI H +ATOM 3515 HD13 LEU 46 21.158 10.605 8.473 1.00 1.00 PROI H +ATOM 3516 CD2 LEU 46 21.840 10.953 11.139 1.00 1.00 PROI C +ATOM 3517 HD21 LEU 46 22.306 10.611 12.084 1.00 1.00 PROI H +ATOM 3518 HD22 LEU 46 21.217 11.838 11.371 1.00 1.00 PROI H +ATOM 3519 HD23 LEU 46 22.643 11.249 10.433 1.00 1.00 PROI H +ATOM 3520 C LEU 46 19.179 8.895 13.828 1.00 1.00 PROI C +ATOM 3521 O LEU 46 19.087 9.845 14.597 1.00 1.00 PROI O +ATOM 3522 N ALA 47 18.320 7.866 13.889 1.00 1.00 PROI N +ATOM 3523 HN ALA 47 18.380 7.104 13.242 1.00 1.00 PROI H +ATOM 3524 CA ALA 47 17.271 7.784 14.877 1.00 1.00 PROI C +ATOM 3525 HA ALA 47 16.674 8.684 14.805 1.00 1.00 PROI H +ATOM 3526 CB ALA 47 16.394 6.550 14.623 1.00 1.00 PROI C +ATOM 3527 HB1 ALA 47 16.988 5.615 14.699 1.00 1.00 PROI H +ATOM 3528 HB2 ALA 47 15.955 6.599 13.605 1.00 1.00 PROI H +ATOM 3529 HB3 ALA 47 15.564 6.512 15.358 1.00 1.00 PROI H +ATOM 3530 C ALA 47 17.821 7.717 16.283 1.00 1.00 PROI C +ATOM 3531 O ALA 47 17.382 8.431 17.179 1.00 1.00 PROI O +ATOM 3532 N VAL 48 18.868 6.893 16.490 1.00 1.00 PROI N +ATOM 3533 HN VAL 48 19.230 6.337 15.745 1.00 1.00 PROI H +ATOM 3534 CA VAL 48 19.533 6.808 17.776 1.00 1.00 PROI C +ATOM 3535 HA VAL 48 18.779 6.601 18.523 1.00 1.00 PROI H +ATOM 3536 CB VAL 48 20.592 5.714 17.810 1.00 1.00 PROI C +ATOM 3537 HB VAL 48 21.326 5.872 16.987 1.00 1.00 PROI H +ATOM 3538 CG1 VAL 48 21.346 5.728 19.153 1.00 1.00 PROI C +ATOM 3539 HG11 VAL 48 20.621 5.725 19.993 1.00 1.00 PROI H +ATOM 3540 HG12 VAL 48 21.997 6.622 19.244 1.00 1.00 PROI H +ATOM 3541 HG13 VAL 48 21.989 4.827 19.232 1.00 1.00 PROI H +ATOM 3542 CG2 VAL 48 19.919 4.345 17.607 1.00 1.00 PROI C +ATOM 3543 HG21 VAL 48 19.399 4.305 16.628 1.00 1.00 PROI H +ATOM 3544 HG22 VAL 48 19.181 4.149 18.411 1.00 1.00 PROI H +ATOM 3545 HG23 VAL 48 20.690 3.546 17.629 1.00 1.00 PROI H +ATOM 3546 C VAL 48 20.159 8.125 18.156 1.00 1.00 PROI C +ATOM 3547 O VAL 48 20.047 8.588 19.291 1.00 1.00 PROI O +ATOM 3548 N LEU 49 20.807 8.784 17.184 1.00 1.00 PROI N +ATOM 3549 HN LEU 49 20.866 8.400 16.260 1.00 1.00 PROI H +ATOM 3550 CA LEU 49 21.400 10.075 17.398 1.00 1.00 PROI C +ATOM 3551 HA LEU 49 22.133 9.999 18.187 1.00 1.00 PROI H +ATOM 3552 CB LEU 49 22.056 10.473 16.093 1.00 1.00 PROI C +ATOM 3553 HB1 LEU 49 21.289 10.623 15.299 1.00 1.00 PROI H +ATOM 3554 HB2 LEU 49 22.739 9.672 15.745 1.00 1.00 PROI H +ATOM 3555 CG LEU 49 22.891 11.722 16.151 1.00 1.00 PROI C +ATOM 3556 HG LEU 49 22.272 12.602 16.463 1.00 1.00 PROI H +ATOM 3557 CD1 LEU 49 24.092 11.624 17.080 1.00 1.00 PROI C +ATOM 3558 HD11 LEU 49 24.684 10.710 16.873 1.00 1.00 PROI H +ATOM 3559 HD12 LEU 49 23.701 11.592 18.112 1.00 1.00 PROI H +ATOM 3560 HD13 LEU 49 24.766 12.505 17.020 1.00 1.00 PROI H +ATOM 3561 CD2 LEU 49 23.298 11.856 14.719 1.00 1.00 PROI C +ATOM 3562 HD21 LEU 49 22.427 11.805 14.038 1.00 1.00 PROI H +ATOM 3563 HD22 LEU 49 24.133 11.220 14.374 1.00 1.00 PROI H +ATOM 3564 HD23 LEU 49 23.597 12.870 14.674 1.00 1.00 PROI H +ATOM 3565 C LEU 49 20.409 11.148 17.792 1.00 1.00 PROI C +ATOM 3566 O LEU 49 20.667 11.980 18.656 1.00 1.00 PROI O +ATOM 3567 N ALA 50 19.237 11.155 17.136 1.00 1.00 PROI N +ATOM 3568 HN ALA 50 19.062 10.488 16.408 1.00 1.00 PROI H +ATOM 3569 CA ALA 50 18.178 12.087 17.436 1.00 1.00 PROI C +ATOM 3570 HA ALA 50 18.618 13.070 17.550 1.00 1.00 PROI H +ATOM 3571 CB ALA 50 17.174 12.115 16.270 1.00 1.00 PROI C +ATOM 3572 HB1 ALA 50 16.724 11.113 16.109 1.00 1.00 PROI H +ATOM 3573 HB2 ALA 50 17.689 12.422 15.337 1.00 1.00 PROI H +ATOM 3574 HB3 ALA 50 16.359 12.842 16.477 1.00 1.00 PROI H +ATOM 3575 C ALA 50 17.446 11.832 18.741 1.00 1.00 PROI C +ATOM 3576 O ALA 50 17.049 12.793 19.395 1.00 1.00 PROI O +ATOM 3577 N GLU 51 17.254 10.558 19.135 1.00 1.00 PROI N +ATOM 3578 HN GLU 51 17.534 9.800 18.547 1.00 1.00 PROI H +ATOM 3579 CA GLU 51 16.444 10.224 20.292 1.00 1.00 PROI C +ATOM 3580 HA GLU 51 15.683 10.981 20.425 1.00 1.00 PROI H +ATOM 3581 CB GLU 51 15.740 8.871 20.060 1.00 1.00 PROI C +ATOM 3582 HB1 GLU 51 15.197 8.561 20.982 1.00 1.00 PROI H +ATOM 3583 HB2 GLU 51 16.516 8.102 19.843 1.00 1.00 PROI H +ATOM 3584 CG GLU 51 14.734 8.914 18.881 1.00 1.00 PROI C +ATOM 3585 HG1 GLU 51 14.433 7.882 18.636 1.00 1.00 PROI H +ATOM 3586 HG2 GLU 51 15.210 9.346 17.980 1.00 1.00 PROI H +ATOM 3587 CD GLU 51 13.480 9.710 19.198 1.00 1.00 PROI C +ATOM 3588 OE1 GLU 51 12.724 9.308 20.119 1.00 1.00 PROI O +ATOM 3589 OE2 GLU 51 13.216 10.726 18.505 1.00 1.00 PROI O +ATOM 3590 C GLU 51 17.175 10.153 21.616 1.00 1.00 PROI C +ATOM 3591 O GLU 51 16.608 10.481 22.662 1.00 1.00 PROI O +ATOM 3592 N ARG 52 18.470 9.753 21.660 1.00 1.00 PROI N +ATOM 3593 HN ARG 52 18.995 9.514 20.840 1.00 1.00 PROI H +ATOM 3594 CA ARG 52 19.191 9.843 22.915 1.00 1.00 PROI C +ATOM 3595 HA ARG 52 18.633 9.277 23.654 1.00 1.00 PROI H +ATOM 3596 CB ARG 52 20.618 9.267 22.831 1.00 1.00 PROI C +ATOM 3597 HB1 ARG 52 21.163 9.521 23.769 1.00 1.00 PROI H +ATOM 3598 HB2 ARG 52 21.145 9.772 21.987 1.00 1.00 PROI H +ATOM 3599 CG ARG 52 20.693 7.742 22.638 1.00 1.00 PROI C +ATOM 3600 HG1 ARG 52 20.334 7.494 21.614 1.00 1.00 PROI H +ATOM 3601 HG2 ARG 52 20.004 7.266 23.368 1.00 1.00 PROI H +ATOM 3602 CD ARG 52 22.120 7.226 22.850 1.00 1.00 PROI C +ATOM 3603 HD1 ARG 52 22.454 7.526 23.870 1.00 1.00 PROI H +ATOM 3604 HD2 ARG 52 22.796 7.660 22.076 1.00 1.00 PROI H +ATOM 3605 NE ARG 52 22.127 5.734 22.751 1.00 1.00 PROI N +ATOM 3606 HE ARG 52 21.378 5.270 22.265 1.00 1.00 PROI H +ATOM 3607 CZ ARG 52 23.114 4.946 23.160 1.00 1.00 PROI C +ATOM 3608 NH1 ARG 52 24.167 5.429 23.772 1.00 1.00 PROI N +ATOM 3609 HH11 ARG 52 24.194 6.396 23.945 1.00 1.00 PROI H +ATOM 3610 HH12 ARG 52 24.884 4.841 24.135 1.00 1.00 PROI H +ATOM 3611 NH2 ARG 52 23.016 3.648 23.003 1.00 1.00 PROI N +ATOM 3612 HH21 ARG 52 22.252 3.316 22.442 1.00 1.00 PROI H +ATOM 3613 HH22 ARG 52 23.780 3.061 23.274 1.00 1.00 PROI H +ATOM 3614 C ARG 52 19.280 11.285 23.396 1.00 1.00 PROI C +ATOM 3615 O ARG 52 19.536 12.193 22.610 1.00 1.00 PROI O +ATOM 3616 N GLY 53 19.032 11.539 24.697 1.00 1.00 PROI N +ATOM 3617 HN GLY 53 18.806 10.816 25.349 1.00 1.00 PROI H +ATOM 3618 CA GLY 53 18.979 12.908 25.176 1.00 1.00 PROI C +ATOM 3619 HA1 GLY 53 19.358 13.596 24.431 1.00 1.00 PROI H +ATOM 3620 HA2 GLY 53 19.529 12.947 26.101 1.00 1.00 PROI H +ATOM 3621 C GLY 53 17.568 13.331 25.444 1.00 1.00 PROI C +ATOM 3622 O GLY 53 17.345 14.388 26.038 1.00 1.00 PROI O +ATOM 3623 N ALA 54 16.583 12.513 25.022 1.00 1.00 PROI N +ATOM 3624 HN ALA 54 16.770 11.730 24.428 1.00 1.00 PROI H +ATOM 3625 CA ALA 54 15.181 12.778 25.253 1.00 1.00 PROI C +ATOM 3626 HA ALA 54 15.052 13.804 25.548 1.00 1.00 PROI H +ATOM 3627 CB ALA 54 14.357 12.610 23.965 1.00 1.00 PROI C +ATOM 3628 HB1 ALA 54 14.451 11.583 23.554 1.00 1.00 PROI H +ATOM 3629 HB2 ALA 54 14.738 13.314 23.197 1.00 1.00 PROI H +ATOM 3630 HB3 ALA 54 13.283 12.830 24.150 1.00 1.00 PROI H +ATOM 3631 C ALA 54 14.651 11.835 26.324 1.00 1.00 PROI C +ATOM 3632 O ALA 54 14.558 10.628 26.075 1.00 1.00 PROI O +ATOM 3633 N PRO 55 14.320 12.309 27.528 1.00 1.00 PROI N +ATOM 3634 CD PRO 55 14.457 13.706 27.959 1.00 1.00 PROI C +ATOM 3635 HD1 PRO 55 13.525 14.256 27.697 1.00 1.00 PROI H +ATOM 3636 HD2 PRO 55 15.355 14.208 27.536 1.00 1.00 PROI H +ATOM 3637 CA PRO 55 13.825 11.477 28.619 1.00 1.00 PROI C +ATOM 3638 HA PRO 55 14.606 10.779 28.886 1.00 1.00 PROI H +ATOM 3639 CB PRO 55 13.541 12.491 29.738 1.00 1.00 PROI C +ATOM 3640 HB1 PRO 55 13.627 12.042 30.743 1.00 1.00 PROI H +ATOM 3641 HB2 PRO 55 12.526 12.938 29.612 1.00 1.00 PROI H +ATOM 3642 CG PRO 55 14.568 13.584 29.467 1.00 1.00 PROI C +ATOM 3643 HG1 PRO 55 14.398 14.527 30.017 1.00 1.00 PROI H +ATOM 3644 HG2 PRO 55 15.597 13.240 29.663 1.00 1.00 PROI H +ATOM 3645 C PRO 55 12.605 10.660 28.259 1.00 1.00 PROI C +ATOM 3646 O PRO 55 11.610 11.220 27.805 1.00 1.00 PROI O +ATOM 3647 N GLY 56 12.665 9.337 28.441 1.00 1.00 PROI N +ATOM 3648 HN GLY 56 13.481 8.933 28.839 1.00 1.00 PROI H +ATOM 3649 CA GLY 56 11.589 8.435 28.071 1.00 1.00 PROI C +ATOM 3650 HA1 GLY 56 10.659 8.977 28.083 1.00 1.00 PROI H +ATOM 3651 HA2 GLY 56 11.591 7.637 28.781 1.00 1.00 PROI H +ATOM 3652 C GLY 56 11.713 7.767 26.726 1.00 1.00 PROI C +ATOM 3653 O GLY 56 11.027 6.779 26.472 1.00 1.00 PROI O +ATOM 3654 N ALA 57 12.591 8.256 25.838 1.00 1.00 PROI N +ATOM 3655 HN ALA 57 13.163 9.054 26.029 1.00 1.00 PROI H +ATOM 3656 CA ALA 57 12.787 7.652 24.542 1.00 1.00 PROI C +ATOM 3657 HA ALA 57 11.823 7.637 24.048 1.00 1.00 PROI H +ATOM 3658 CB ALA 57 13.753 8.497 23.707 1.00 1.00 PROI C +ATOM 3659 HB1 ALA 57 14.745 8.556 24.205 1.00 1.00 PROI H +ATOM 3660 HB2 ALA 57 13.353 9.526 23.593 1.00 1.00 PROI H +ATOM 3661 HB3 ALA 57 13.876 8.064 22.692 1.00 1.00 PROI H +ATOM 3662 C ALA 57 13.300 6.218 24.584 1.00 1.00 PROI C +ATOM 3663 O ALA 57 14.123 5.840 25.414 1.00 1.00 PROI O +ATOM 3664 N GLN 58 12.773 5.369 23.678 1.00 1.00 PROI N +ATOM 3665 HN GLN 58 12.087 5.709 23.025 1.00 1.00 PROI H +ATOM 3666 CA GLN 58 13.128 3.964 23.625 1.00 1.00 PROI C +ATOM 3667 HA GLN 58 13.779 3.710 24.452 1.00 1.00 PROI H +ATOM 3668 CB GLN 58 11.864 3.075 23.691 1.00 1.00 PROI C +ATOM 3669 HB1 GLN 58 12.130 2.020 23.450 1.00 1.00 PROI H +ATOM 3670 HB2 GLN 58 11.141 3.425 22.918 1.00 1.00 PROI H +ATOM 3671 CG GLN 58 11.180 3.096 25.076 1.00 1.00 PROI C +ATOM 3672 HG1 GLN 58 10.791 4.116 25.274 1.00 1.00 PROI H +ATOM 3673 HG2 GLN 58 11.921 2.828 25.859 1.00 1.00 PROI H +ATOM 3674 CD GLN 58 10.003 2.125 25.096 1.00 1.00 PROI C +ATOM 3675 OE1 GLN 58 9.092 2.180 24.273 1.00 1.00 PROI O +ATOM 3676 NE2 GLN 58 10.022 1.167 26.055 1.00 1.00 PROI N +ATOM 3677 HE21 GLN 58 9.322 0.456 26.004 1.00 1.00 PROI H +ATOM 3678 HE22 GLN 58 10.720 1.211 26.771 1.00 1.00 PROI H +ATOM 3679 C GLN 58 13.873 3.579 22.370 1.00 1.00 PROI C +ATOM 3680 O GLN 58 14.506 2.523 22.308 1.00 1.00 PROI O +ATOM 3681 N LEU 59 13.875 4.420 21.329 1.00 1.00 PROI N +ATOM 3682 HN LEU 59 13.384 5.296 21.377 1.00 1.00 PROI H +ATOM 3683 CA LEU 59 14.577 4.146 20.086 1.00 1.00 PROI C +ATOM 3684 HA LEU 59 14.563 3.083 19.887 1.00 1.00 PROI H +ATOM 3685 CB LEU 59 13.845 4.899 18.950 1.00 1.00 PROI C +ATOM 3686 HB1 LEU 59 13.960 5.987 19.124 1.00 1.00 PROI H +ATOM 3687 HB2 LEU 59 12.759 4.672 19.046 1.00 1.00 PROI H +ATOM 3688 CG LEU 59 14.226 4.594 17.490 1.00 1.00 PROI C +ATOM 3689 HG LEU 59 15.286 4.890 17.300 1.00 1.00 PROI H +ATOM 3690 CD1 LEU 59 14.065 3.106 17.182 1.00 1.00 PROI C +ATOM 3691 HD11 LEU 59 13.059 2.757 17.499 1.00 1.00 PROI H +ATOM 3692 HD12 LEU 59 14.838 2.508 17.706 1.00 1.00 PROI H +ATOM 3693 HD13 LEU 59 14.171 2.938 16.091 1.00 1.00 PROI H +ATOM 3694 CD2 LEU 59 13.321 5.420 16.558 1.00 1.00 PROI C +ATOM 3695 HD21 LEU 59 13.448 6.504 16.764 1.00 1.00 PROI H +ATOM 3696 HD22 LEU 59 12.256 5.150 16.713 1.00 1.00 PROI H +ATOM 3697 HD23 LEU 59 13.583 5.238 15.494 1.00 1.00 PROI H +ATOM 3698 C LEU 59 16.032 4.578 20.217 1.00 1.00 PROI C +ATOM 3699 O LEU 59 16.483 5.527 19.584 1.00 1.00 PROI O +ATOM 3700 N ILE 60 16.800 3.916 21.107 1.00 1.00 PROI N +ATOM 3701 HN ILE 60 16.371 3.184 21.632 1.00 1.00 PROI H +ATOM 3702 CA ILE 60 18.100 4.445 21.527 1.00 1.00 PROI C +ATOM 3703 HA ILE 60 18.388 5.256 20.872 1.00 1.00 PROI H +ATOM 3704 CB ILE 60 18.052 4.960 22.967 1.00 1.00 PROI C +ATOM 3705 HB ILE 60 19.062 5.310 23.278 1.00 1.00 PROI H +ATOM 3706 CG2 ILE 60 17.111 6.180 23.022 1.00 1.00 PROI C +ATOM 3707 HG21 ILE 60 16.054 5.854 22.920 1.00 1.00 PROI H +ATOM 3708 HG22 ILE 60 17.337 6.896 22.203 1.00 1.00 PROI H +ATOM 3709 HG23 ILE 60 17.200 6.709 23.993 1.00 1.00 PROI H +ATOM 3710 CG1 ILE 60 17.595 3.863 23.956 1.00 1.00 PROI C +ATOM 3711 HG11 ILE 60 18.292 3.000 23.897 1.00 1.00 PROI H +ATOM 3712 HG12 ILE 60 16.583 3.507 23.668 1.00 1.00 PROI H +ATOM 3713 CD ILE 60 17.528 4.342 25.409 1.00 1.00 PROI C +ATOM 3714 HD1 ILE 60 16.693 5.068 25.542 1.00 1.00 PROI H +ATOM 3715 HD2 ILE 60 18.475 4.837 25.709 1.00 1.00 PROI H +ATOM 3716 HD3 ILE 60 17.331 3.481 26.083 1.00 1.00 PROI H +ATOM 3717 C ILE 60 19.263 3.484 21.405 1.00 1.00 PROI C +ATOM 3718 O ILE 60 20.391 3.793 21.792 1.00 1.00 PROI O +ATOM 3719 N THR 61 19.057 2.296 20.840 1.00 1.00 PROI N +ATOM 3720 HN THR 61 18.155 2.021 20.528 1.00 1.00 PROI H +ATOM 3721 CA THR 61 20.103 1.325 20.620 1.00 1.00 PROI C +ATOM 3722 HA THR 61 21.031 1.836 20.691 1.00 1.00 PROI H +ATOM 3723 CB THR 61 20.118 0.127 21.558 1.00 1.00 PROI C +ATOM 3724 HB THR 61 20.818 -0.673 21.211 1.00 1.00 PROI H +ATOM 3725 OG1 THR 61 18.802 -0.361 21.708 1.00 1.00 PROI O +ATOM 3726 HG1 THR 61 18.784 -1.266 21.350 1.00 1.00 PROI H +ATOM 3727 CG2 THR 61 20.552 0.558 22.963 1.00 1.00 PROI C +ATOM 3728 HG21 THR 61 19.862 1.332 23.364 1.00 1.00 PROI H +ATOM 3729 HG22 THR 61 21.579 0.973 22.972 1.00 1.00 PROI H +ATOM 3730 HG23 THR 61 20.511 -0.309 23.659 1.00 1.00 PROI H +ATOM 3731 C THR 61 19.964 0.880 19.199 1.00 1.00 PROI C +ATOM 3732 O THR 61 18.860 0.743 18.677 1.00 1.00 PROI O +ATOM 3733 N TYR 62 21.076 0.689 18.490 1.00 1.00 PROI N +ATOM 3734 HN TYR 62 22.013 0.716 18.838 1.00 1.00 PROI H +ATOM 3735 CA TYR 62 21.019 0.410 17.086 1.00 1.00 PROI C +ATOM 3736 HA TYR 62 20.457 1.199 16.607 1.00 1.00 PROI H +ATOM 3737 CB TYR 62 22.409 0.481 16.510 1.00 1.00 PROI C +ATOM 3738 HB1 TYR 62 22.253 0.482 15.458 1.00 1.00 PROI H +ATOM 3739 HB2 TYR 62 22.957 -0.443 16.698 1.00 1.00 PROI H +ATOM 3740 CG TYR 62 23.150 1.777 16.759 1.00 1.00 PROI C +ATOM 3741 CD1 TYR 62 24.078 1.990 17.797 1.00 1.00 PROI C +ATOM 3742 HD1 TYR 62 24.340 1.285 18.545 1.00 1.00 PROI H +ATOM 3743 CE1 TYR 62 24.708 3.207 17.999 1.00 1.00 PROI C +ATOM 3744 HE1 TYR 62 25.402 3.305 18.819 1.00 1.00 PROI H +ATOM 3745 CZ TYR 62 24.379 4.278 17.196 1.00 1.00 PROI C +ATOM 3746 OH TYR 62 24.918 5.532 17.509 1.00 1.00 PROI O +ATOM 3747 HH TYR 62 24.545 6.145 16.850 1.00 1.00 PROI H +ATOM 3748 CD2 TYR 62 22.884 2.861 15.901 1.00 1.00 PROI C +ATOM 3749 HD2 TYR 62 22.183 2.739 15.086 1.00 1.00 PROI H +ATOM 3750 CE2 TYR 62 23.469 4.112 16.145 1.00 1.00 PROI C +ATOM 3751 HE2 TYR 62 23.204 4.963 15.550 1.00 1.00 PROI H +ATOM 3752 C TYR 62 20.348 -0.879 16.618 1.00 1.00 PROI C +ATOM 3753 O TYR 62 19.695 -0.815 15.575 1.00 1.00 PROI O +ATOM 3754 N PRO 63 20.391 -2.036 17.290 1.00 1.00 PROI N +ATOM 3755 CD PRO 63 21.299 -2.349 18.400 1.00 1.00 PROI C +ATOM 3756 HD1 PRO 63 20.741 -2.179 19.341 1.00 1.00 PROI H +ATOM 3757 HD2 PRO 63 22.224 -1.743 18.423 1.00 1.00 PROI H +ATOM 3758 CA PRO 63 19.778 -3.248 16.759 1.00 1.00 PROI C +ATOM 3759 HA PRO 63 20.132 -3.439 15.754 1.00 1.00 PROI H +ATOM 3760 CB PRO 63 20.221 -4.334 17.763 1.00 1.00 PROI C +ATOM 3761 HB1 PRO 63 20.274 -5.342 17.309 1.00 1.00 PROI H +ATOM 3762 HB2 PRO 63 19.556 -4.363 18.652 1.00 1.00 PROI H +ATOM 3763 CG PRO 63 21.591 -3.827 18.216 1.00 1.00 PROI C +ATOM 3764 HG1 PRO 63 21.977 -4.309 19.134 1.00 1.00 PROI H +ATOM 3765 HG2 PRO 63 22.342 -3.939 17.398 1.00 1.00 PROI H +ATOM 3766 C PRO 63 18.274 -3.113 16.703 1.00 1.00 PROI C +ATOM 3767 O PRO 63 17.674 -3.425 15.678 1.00 1.00 PROI O +ATOM 3768 N ARG 64 17.624 -2.597 17.761 1.00 1.00 PROI N +ATOM 3769 HN ARG 64 18.099 -2.260 18.570 1.00 1.00 PROI H +ATOM 3770 CA ARG 64 16.201 -2.387 17.692 1.00 1.00 PROI C +ATOM 3771 HA ARG 64 15.752 -3.252 17.225 1.00 1.00 PROI H +ATOM 3772 CB ARG 64 15.608 -2.243 19.103 1.00 1.00 PROI C +ATOM 3773 HB1 ARG 64 15.866 -3.171 19.654 1.00 1.00 PROI H +ATOM 3774 HB2 ARG 64 14.505 -2.224 19.028 1.00 1.00 PROI H +ATOM 3775 CG ARG 64 16.058 -1.009 19.911 1.00 1.00 PROI C +ATOM 3776 HG1 ARG 64 15.605 -0.088 19.477 1.00 1.00 PROI H +ATOM 3777 HG2 ARG 64 17.155 -0.874 19.839 1.00 1.00 PROI H +ATOM 3778 CD ARG 64 15.635 -1.096 21.389 1.00 1.00 PROI C +ATOM 3779 HD1 ARG 64 14.526 -1.217 21.434 1.00 1.00 PROI H +ATOM 3780 HD2 ARG 64 15.966 -0.199 21.952 1.00 1.00 PROI H +ATOM 3781 NE ARG 64 16.298 -2.290 21.992 1.00 1.00 PROI N +ATOM 3782 HE ARG 64 16.923 -2.781 21.399 1.00 1.00 PROI H +ATOM 3783 CZ ARG 64 15.929 -2.830 23.143 1.00 1.00 PROI C +ATOM 3784 NH1 ARG 64 14.999 -2.281 23.886 1.00 1.00 PROI N +ATOM 3785 HH11 ARG 64 14.472 -2.793 24.526 1.00 1.00 PROI H +ATOM 3786 HH12 ARG 64 14.749 -1.320 23.705 1.00 1.00 PROI H +ATOM 3787 NH2 ARG 64 16.457 -3.984 23.499 1.00 1.00 PROI N +ATOM 3788 HH21 ARG 64 16.328 -4.271 24.432 1.00 1.00 PROI H +ATOM 3789 HH22 ARG 64 17.097 -4.405 22.878 1.00 1.00 PROI H +ATOM 3790 C ARG 64 15.812 -1.200 16.837 1.00 1.00 PROI C +ATOM 3791 O ARG 64 14.712 -1.161 16.301 1.00 1.00 PROI O +ATOM 3792 N ALA 65 16.713 -0.221 16.637 1.00 1.00 PROI N +ATOM 3793 HN ALA 65 17.617 -0.261 17.057 1.00 1.00 PROI H +ATOM 3794 CA ALA 65 16.489 0.876 15.726 1.00 1.00 PROI C +ATOM 3795 HA ALA 65 15.527 1.294 15.968 1.00 1.00 PROI H +ATOM 3796 CB ALA 65 17.560 1.968 15.881 1.00 1.00 PROI C +ATOM 3797 HB1 ALA 65 18.562 1.578 15.612 1.00 1.00 PROI H +ATOM 3798 HB2 ALA 65 17.589 2.327 16.931 1.00 1.00 PROI H +ATOM 3799 HB3 ALA 65 17.332 2.837 15.227 1.00 1.00 PROI H +ATOM 3800 C ALA 65 16.395 0.415 14.285 1.00 1.00 PROI C +ATOM 3801 O ALA 65 15.594 0.925 13.507 1.00 1.00 PROI O +ATOM 3802 N LEU 66 17.197 -0.596 13.900 1.00 1.00 PROI N +ATOM 3803 HN LEU 66 17.852 -0.999 14.539 1.00 1.00 PROI H +ATOM 3804 CA LEU 66 17.107 -1.203 12.590 1.00 1.00 PROI C +ATOM 3805 HA LEU 66 17.097 -0.423 11.862 1.00 1.00 PROI H +ATOM 3806 CB LEU 66 18.287 -2.152 12.328 1.00 1.00 PROI C +ATOM 3807 HB1 LEU 66 18.269 -2.966 13.086 1.00 1.00 PROI H +ATOM 3808 HB2 LEU 66 19.230 -1.580 12.473 1.00 1.00 PROI H +ATOM 3809 CG LEU 66 18.314 -2.774 10.916 1.00 1.00 PROI C +ATOM 3810 HG LEU 66 17.393 -3.386 10.765 1.00 1.00 PROI H +ATOM 3811 CD1 LEU 66 18.361 -1.705 9.813 1.00 1.00 PROI C +ATOM 3812 HD11 LEU 66 19.170 -0.973 10.020 1.00 1.00 PROI H +ATOM 3813 HD12 LEU 66 17.404 -1.148 9.763 1.00 1.00 PROI H +ATOM 3814 HD13 LEU 66 18.532 -2.166 8.819 1.00 1.00 PROI H +ATOM 3815 CD2 LEU 66 19.528 -3.702 10.804 1.00 1.00 PROI C +ATOM 3816 HD21 LEU 66 19.474 -4.492 11.583 1.00 1.00 PROI H +ATOM 3817 HD22 LEU 66 20.461 -3.119 10.962 1.00 1.00 PROI H +ATOM 3818 HD23 LEU 66 19.562 -4.180 9.804 1.00 1.00 PROI H +ATOM 3819 C LEU 66 15.807 -1.916 12.375 1.00 1.00 PROI C +ATOM 3820 O LEU 66 15.138 -1.762 11.353 1.00 1.00 PROI O +ATOM 3821 N TRP 67 15.360 -2.663 13.394 1.00 1.00 PROI N +ATOM 3822 HN TRP 67 15.932 -2.733 14.206 1.00 1.00 PROI H +ATOM 3823 CA TRP 67 14.063 -3.301 13.382 1.00 1.00 PROI C +ATOM 3824 HA TRP 67 14.021 -3.957 12.522 1.00 1.00 PROI H +ATOM 3825 CB TRP 67 13.859 -4.114 14.688 1.00 1.00 PROI C +ATOM 3826 HB1 TRP 67 14.240 -3.492 15.526 1.00 1.00 PROI H +ATOM 3827 HB2 TRP 67 14.497 -5.019 14.631 1.00 1.00 PROI H +ATOM 3828 CG TRP 67 12.450 -4.517 15.018 1.00 1.00 PROI C +ATOM 3829 CD1 TRP 67 11.728 -4.108 16.109 1.00 1.00 PROI C +ATOM 3830 HD1 TRP 67 12.098 -3.443 16.882 1.00 1.00 PROI H +ATOM 3831 NE1 TRP 67 10.473 -4.674 16.072 1.00 1.00 PROI N +ATOM 3832 HE1 TRP 67 9.749 -4.508 16.726 1.00 1.00 PROI H +ATOM 3833 CE2 TRP 67 10.345 -5.409 14.932 1.00 1.00 PROI C +ATOM 3834 CD2 TRP 67 11.567 -5.329 14.225 1.00 1.00 PROI C +ATOM 3835 CE3 TRP 67 11.699 -5.991 13.002 1.00 1.00 PROI C +ATOM 3836 HE3 TRP 67 12.609 -5.957 12.422 1.00 1.00 PROI H +ATOM 3837 CZ3 TRP 67 10.625 -6.753 12.532 1.00 1.00 PROI C +ATOM 3838 HZ3 TRP 67 10.716 -7.288 11.592 1.00 1.00 PROI H +ATOM 3839 CZ2 TRP 67 9.287 -6.164 14.465 1.00 1.00 PROI C +ATOM 3840 HZ2 TRP 67 8.372 -6.216 15.030 1.00 1.00 PROI H +ATOM 3841 CH2 TRP 67 9.440 -6.840 13.252 1.00 1.00 PROI C +ATOM 3842 HH2 TRP 67 8.626 -7.441 12.869 1.00 1.00 PROI H +ATOM 3843 C TRP 67 12.946 -2.298 13.219 1.00 1.00 PROI C +ATOM 3844 O TRP 67 12.065 -2.450 12.376 1.00 1.00 PROI O +ATOM 3845 N TRP 68 13.021 -1.189 13.983 1.00 1.00 PROI N +ATOM 3846 HN TRP 68 13.756 -1.100 14.662 1.00 1.00 PROI H +ATOM 3847 CA TRP 68 12.089 -0.095 13.884 1.00 1.00 PROI C +ATOM 3848 HA TRP 68 11.108 -0.482 14.117 1.00 1.00 PROI H +ATOM 3849 CB TRP 68 12.411 1.031 14.902 1.00 1.00 PROI C +ATOM 3850 HB1 TRP 68 13.504 1.210 14.867 1.00 1.00 PROI H +ATOM 3851 HB2 TRP 68 12.176 0.674 15.927 1.00 1.00 PROI H +ATOM 3852 CG TRP 68 11.727 2.346 14.653 1.00 1.00 PROI C +ATOM 3853 CD1 TRP 68 10.428 2.652 14.949 1.00 1.00 PROI C +ATOM 3854 HD1 TRP 68 9.762 1.982 15.468 1.00 1.00 PROI H +ATOM 3855 NE1 TRP 68 10.114 3.883 14.422 1.00 1.00 PROI N +ATOM 3856 HE1 TRP 68 9.240 4.322 14.399 1.00 1.00 PROI H +ATOM 3857 CE2 TRP 68 11.192 4.377 13.750 1.00 1.00 PROI C +ATOM 3858 CD2 TRP 68 12.237 3.438 13.866 1.00 1.00 PROI C +ATOM 3859 CE3 TRP 68 13.462 3.695 13.245 1.00 1.00 PROI C +ATOM 3860 HE3 TRP 68 14.275 2.990 13.318 1.00 1.00 PROI H +ATOM 3861 CZ3 TRP 68 13.625 4.888 12.537 1.00 1.00 PROI C +ATOM 3862 HZ3 TRP 68 14.579 5.109 12.073 1.00 1.00 PROI H +ATOM 3863 CZ2 TRP 68 11.344 5.551 13.031 1.00 1.00 PROI C +ATOM 3864 HZ2 TRP 68 10.528 6.241 12.926 1.00 1.00 PROI H +ATOM 3865 CH2 TRP 68 12.582 5.804 12.430 1.00 1.00 PROI C +ATOM 3866 HH2 TRP 68 12.732 6.725 11.880 1.00 1.00 PROI H +ATOM 3867 C TRP 68 12.036 0.482 12.485 1.00 1.00 PROI C +ATOM 3868 O TRP 68 10.955 0.739 11.960 1.00 1.00 PROI O +ATOM 3869 N SER 69 13.201 0.691 11.846 1.00 1.00 PROI N +ATOM 3870 HN SER 69 14.071 0.501 12.303 1.00 1.00 PROI H +ATOM 3871 CA SER 69 13.255 1.258 10.512 1.00 1.00 PROI C +ATOM 3872 HA SER 69 12.724 2.199 10.544 1.00 1.00 PROI H +ATOM 3873 CB SER 69 14.715 1.541 10.069 1.00 1.00 PROI C +ATOM 3874 HB1 SER 69 15.250 2.086 10.879 1.00 1.00 PROI H +ATOM 3875 HB2 SER 69 14.714 2.192 9.167 1.00 1.00 PROI H +ATOM 3876 OG SER 69 15.435 0.354 9.753 1.00 1.00 PROI O +ATOM 3877 HG1 SER 69 15.340 -0.277 10.490 1.00 1.00 PROI H +ATOM 3878 C SER 69 12.542 0.372 9.498 1.00 1.00 PROI C +ATOM 3879 O SER 69 11.822 0.853 8.622 1.00 1.00 PROI O +ATOM 3880 N VAL 70 12.717 -0.963 9.623 1.00 1.00 PROI N +ATOM 3881 HN VAL 70 13.294 -1.330 10.353 1.00 1.00 PROI H +ATOM 3882 CA VAL 70 12.075 -1.920 8.751 1.00 1.00 PROI C +ATOM 3883 HA VAL 70 12.277 -1.606 7.737 1.00 1.00 PROI H +ATOM 3884 CB VAL 70 12.603 -3.336 8.935 1.00 1.00 PROI C +ATOM 3885 HB VAL 70 12.525 -3.648 10.003 1.00 1.00 PROI H +ATOM 3886 CG1 VAL 70 11.787 -4.303 8.059 1.00 1.00 PROI C +ATOM 3887 HG11 VAL 70 11.588 -3.848 7.065 1.00 1.00 PROI H +ATOM 3888 HG12 VAL 70 10.815 -4.555 8.538 1.00 1.00 PROI H +ATOM 3889 HG13 VAL 70 12.353 -5.240 7.898 1.00 1.00 PROI H +ATOM 3890 CG2 VAL 70 14.078 -3.393 8.508 1.00 1.00 PROI C +ATOM 3891 HG21 VAL 70 14.708 -2.714 9.117 1.00 1.00 PROI H +ATOM 3892 HG22 VAL 70 14.176 -3.113 7.439 1.00 1.00 PROI H +ATOM 3893 HG23 VAL 70 14.464 -4.427 8.633 1.00 1.00 PROI H +ATOM 3894 C VAL 70 10.573 -1.929 8.892 1.00 1.00 PROI C +ATOM 3895 O VAL 70 9.854 -1.793 7.905 1.00 1.00 PROI O +ATOM 3896 N GLU 71 10.048 -1.992 10.136 1.00 1.00 PROI N +ATOM 3897 HN GLU 71 10.638 -2.096 10.943 1.00 1.00 PROI H +ATOM 3898 CA GLU 71 8.614 -2.029 10.354 1.00 1.00 PROI C +ATOM 3899 HA GLU 71 8.186 -2.738 9.661 1.00 1.00 PROI H +ATOM 3900 CB GLU 71 8.255 -2.489 11.789 1.00 1.00 PROI C +ATOM 3901 HB1 GLU 71 8.637 -3.526 11.939 1.00 1.00 PROI H +ATOM 3902 HB2 GLU 71 7.144 -2.537 11.873 1.00 1.00 PROI H +ATOM 3903 CG GLU 71 8.833 -1.591 12.907 1.00 1.00 PROI C +ATOM 3904 HG1 GLU 71 8.739 -0.515 12.656 1.00 1.00 PROI H +ATOM 3905 HG2 GLU 71 9.902 -1.827 13.053 1.00 1.00 PROI H +ATOM 3906 CD GLU 71 8.071 -1.792 14.208 1.00 1.00 PROI C +ATOM 3907 OE1 GLU 71 6.858 -1.774 14.295 1.00 1.00 PROI O +ATOM 3908 OE2 GLU 71 8.879 -1.923 15.285 1.00 1.00 PROI O +ATOM 3909 HE2 GLU 71 8.371 -2.098 16.109 1.00 1.00 PROI H +ATOM 3910 C GLU 71 7.958 -0.690 10.066 1.00 1.00 PROI C +ATOM 3911 O GLU 71 6.739 -0.573 9.951 1.00 1.00 PROI O +ATOM 3912 N THR 72 8.766 0.374 9.957 1.00 1.00 PROI N +ATOM 3913 HN THR 72 9.746 0.241 10.106 1.00 1.00 PROI H +ATOM 3914 CA THR 72 8.316 1.699 9.568 1.00 1.00 PROI C +ATOM 3915 HA THR 72 7.317 1.864 9.948 1.00 1.00 PROI H +ATOM 3916 CB THR 72 9.241 2.773 10.120 1.00 1.00 PROI C +ATOM 3917 HB THR 72 10.299 2.568 9.829 1.00 1.00 PROI H +ATOM 3918 OG1 THR 72 9.156 2.779 11.541 1.00 1.00 PROI O +ATOM 3919 HG1 THR 72 9.723 2.043 11.840 1.00 1.00 PROI H +ATOM 3920 CG2 THR 72 8.853 4.167 9.606 1.00 1.00 PROI C +ATOM 3921 HG21 THR 72 7.772 4.350 9.777 1.00 1.00 PROI H +ATOM 3922 HG22 THR 72 9.069 4.271 8.521 1.00 1.00 PROI H +ATOM 3923 HG23 THR 72 9.434 4.949 10.139 1.00 1.00 PROI H +ATOM 3924 C THR 72 8.253 1.828 8.061 1.00 1.00 PROI C +ATOM 3925 O THR 72 7.276 2.314 7.491 1.00 1.00 PROI O +ATOM 3926 N ALA 73 9.303 1.358 7.355 1.00 1.00 PROI N +ATOM 3927 HN ALA 73 10.111 0.973 7.815 1.00 1.00 PROI H +ATOM 3928 CA ALA 73 9.362 1.376 5.904 1.00 1.00 PROI C +ATOM 3929 HA ALA 73 9.168 2.389 5.577 1.00 1.00 PROI H +ATOM 3930 CB ALA 73 10.758 0.932 5.425 1.00 1.00 PROI C +ATOM 3931 HB1 ALA 73 10.988 -0.099 5.772 1.00 1.00 PROI H +ATOM 3932 HB2 ALA 73 11.532 1.614 5.832 1.00 1.00 PROI H +ATOM 3933 HB3 ALA 73 10.816 0.957 4.315 1.00 1.00 PROI H +ATOM 3934 C ALA 73 8.303 0.512 5.240 1.00 1.00 PROI C +ATOM 3935 O ALA 73 7.801 0.817 4.159 1.00 1.00 PROI O +ATOM 3936 N THR 74 7.919 -0.592 5.901 1.00 1.00 PROI N +ATOM 3937 HN THR 74 8.332 -0.872 6.771 1.00 1.00 PROI H +ATOM 3938 CA THR 74 6.884 -1.484 5.397 1.00 1.00 PROI C +ATOM 3939 HA THR 74 6.926 -1.522 4.317 1.00 1.00 PROI H +ATOM 3940 CB THR 74 6.988 -2.900 5.966 1.00 1.00 PROI C +ATOM 3941 HB THR 74 6.128 -3.531 5.632 1.00 1.00 PROI H +ATOM 3942 OG1 THR 74 7.038 -2.883 7.391 1.00 1.00 PROI O +ATOM 3943 HG1 THR 74 6.947 -3.796 7.679 1.00 1.00 PROI H +ATOM 3944 CG2 THR 74 8.282 -3.559 5.471 1.00 1.00 PROI C +ATOM 3945 HG21 THR 74 9.169 -2.981 5.806 1.00 1.00 PROI H +ATOM 3946 HG22 THR 74 8.289 -3.609 4.363 1.00 1.00 PROI H +ATOM 3947 HG23 THR 74 8.371 -4.590 5.873 1.00 1.00 PROI H +ATOM 3948 C THR 74 5.509 -0.998 5.769 1.00 1.00 PROI C +ATOM 3949 O THR 74 4.530 -1.594 5.330 1.00 1.00 PROI O +ATOM 3950 N THR 75 5.430 0.053 6.622 1.00 1.00 PROI N +ATOM 3951 HN THR 75 6.282 0.481 6.927 1.00 1.00 PROI H +ATOM 3952 CA THR 75 4.198 0.686 7.093 1.00 1.00 PROI C +ATOM 3953 HA THR 75 4.534 1.526 7.676 1.00 1.00 PROI H +ATOM 3954 CB THR 75 3.240 1.249 6.024 1.00 1.00 PROI C +ATOM 3955 HB THR 75 2.465 1.887 6.520 1.00 1.00 PROI H +ATOM 3956 OG1 THR 75 2.566 0.249 5.263 1.00 1.00 PROI O +ATOM 3957 HG1 THR 75 2.049 0.722 4.613 1.00 1.00 PROI H +ATOM 3958 CG2 THR 75 4.034 2.115 5.033 1.00 1.00 PROI C +ATOM 3959 HG21 THR 75 4.719 1.491 4.419 1.00 1.00 PROI H +ATOM 3960 HG22 THR 75 4.634 2.877 5.570 1.00 1.00 PROI H +ATOM 3961 HG23 THR 75 3.334 2.644 4.353 1.00 1.00 PROI H +ATOM 3962 C THR 75 3.443 -0.151 8.093 1.00 1.00 PROI C +ATOM 3963 O THR 75 2.293 0.115 8.395 1.00 1.00 PROI O +ATOM 3964 N VAL 76 4.090 -1.178 8.686 1.00 1.00 PROI N +ATOM 3965 HN VAL 76 5.057 -1.331 8.492 1.00 1.00 PROI H +ATOM 3966 CA VAL 76 3.439 -2.029 9.669 1.00 1.00 PROI C +ATOM 3967 HA VAL 76 2.471 -2.315 9.277 1.00 1.00 PROI H +ATOM 3968 CB VAL 76 4.263 -3.283 9.973 1.00 1.00 PROI C +ATOM 3969 HB VAL 76 5.291 -2.987 10.287 1.00 1.00 PROI H +ATOM 3970 CG1 VAL 76 3.612 -4.126 11.091 1.00 1.00 PROI C +ATOM 3971 HG11 VAL 76 2.538 -4.294 10.864 1.00 1.00 PROI H +ATOM 3972 HG12 VAL 76 3.673 -3.624 12.079 1.00 1.00 PROI H +ATOM 3973 HG13 VAL 76 4.112 -5.113 11.179 1.00 1.00 PROI H +ATOM 3974 CG2 VAL 76 4.368 -4.137 8.701 1.00 1.00 PROI C +ATOM 3975 HG21 VAL 76 4.673 -3.532 7.824 1.00 1.00 PROI H +ATOM 3976 HG22 VAL 76 3.388 -4.597 8.471 1.00 1.00 PROI H +ATOM 3977 HG23 VAL 76 5.100 -4.950 8.860 1.00 1.00 PROI H +ATOM 3978 C VAL 76 3.162 -1.301 10.959 1.00 1.00 PROI C +ATOM 3979 O VAL 76 2.052 -1.326 11.463 1.00 1.00 PROI O +ATOM 3980 N GLY 77 4.199 -0.636 11.528 1.00 1.00 PROI N +ATOM 3981 HN GLY 77 5.095 -0.683 11.084 1.00 1.00 PROI H +ATOM 3982 CA GLY 77 4.046 0.194 12.721 1.00 1.00 PROI C +ATOM 3983 HA1 GLY 77 3.423 1.036 12.450 1.00 1.00 PROI H +ATOM 3984 HA2 GLY 77 5.033 0.482 13.041 1.00 1.00 PROI H +ATOM 3985 C GLY 77 3.389 -0.410 13.931 1.00 1.00 PROI C +ATOM 3986 O GLY 77 2.425 0.139 14.430 1.00 1.00 PROI O +ATOM 3987 N TYR 78 3.941 -1.505 14.493 1.00 1.00 PROI N +ATOM 3988 HN TYR 78 4.778 -1.880 14.107 1.00 1.00 PROI H +ATOM 3989 CA TYR 78 3.387 -2.172 15.660 1.00 1.00 PROI C +ATOM 3990 HA TYR 78 2.414 -2.563 15.398 1.00 1.00 PROI H +ATOM 3991 CB TYR 78 4.339 -3.297 16.152 1.00 1.00 PROI C +ATOM 3992 HB1 TYR 78 3.981 -3.735 17.110 1.00 1.00 PROI H +ATOM 3993 HB2 TYR 78 5.352 -2.866 16.321 1.00 1.00 PROI H +ATOM 3994 CG TYR 78 4.456 -4.431 15.173 1.00 1.00 PROI C +ATOM 3995 CD1 TYR 78 5.716 -4.821 14.688 1.00 1.00 PROI C +ATOM 3996 HD1 TYR 78 6.599 -4.269 14.982 1.00 1.00 PROI H +ATOM 3997 CE1 TYR 78 5.838 -5.931 13.848 1.00 1.00 PROI C +ATOM 3998 HE1 TYR 78 6.801 -6.213 13.462 1.00 1.00 PROI H +ATOM 3999 CZ TYR 78 4.718 -6.680 13.501 1.00 1.00 PROI C +ATOM 4000 OH TYR 78 4.918 -7.799 12.673 1.00 1.00 PROI O +ATOM 4001 HH TYR 78 4.052 -8.143 12.382 1.00 1.00 PROI H +ATOM 4002 CD2 TYR 78 3.326 -5.184 14.808 1.00 1.00 PROI C +ATOM 4003 HD2 TYR 78 2.356 -4.899 15.188 1.00 1.00 PROI H +ATOM 4004 CE2 TYR 78 3.454 -6.310 13.976 1.00 1.00 PROI C +ATOM 4005 HE2 TYR 78 2.579 -6.882 13.712 1.00 1.00 PROI H +ATOM 4006 C TYR 78 3.169 -1.265 16.858 1.00 1.00 PROI C +ATOM 4007 O TYR 78 2.238 -1.431 17.634 1.00 1.00 PROI O +ATOM 4008 N GLY 79 4.086 -0.310 17.102 1.00 1.00 PROI N +ATOM 4009 HN GLY 79 4.860 -0.171 16.475 1.00 1.00 PROI H +ATOM 4010 CA GLY 79 3.935 0.604 18.218 1.00 1.00 PROI C +ATOM 4011 HA1 GLY 79 2.917 0.600 18.584 1.00 1.00 PROI H +ATOM 4012 HA2 GLY 79 4.245 1.585 17.894 1.00 1.00 PROI H +ATOM 4013 C GLY 79 4.791 0.172 19.356 1.00 1.00 PROI C +ATOM 4014 O GLY 79 4.695 0.704 20.458 1.00 1.00 PROI O +ATOM 4015 N ASP 80 5.662 -0.829 19.135 1.00 1.00 PROI N +ATOM 4016 HN ASP 80 5.749 -1.263 18.235 1.00 1.00 PROI H +ATOM 4017 CA ASP 80 6.622 -1.256 20.127 1.00 1.00 PROI C +ATOM 4018 HA ASP 80 6.113 -1.298 21.081 1.00 1.00 PROI H +ATOM 4019 CB ASP 80 7.204 -2.666 19.795 1.00 1.00 PROI C +ATOM 4020 HB1 ASP 80 6.370 -3.395 19.801 1.00 1.00 PROI H +ATOM 4021 HB2 ASP 80 7.923 -2.956 20.590 1.00 1.00 PROI H +ATOM 4022 CG ASP 80 7.898 -2.784 18.445 1.00 1.00 PROI C +ATOM 4023 OD1 ASP 80 7.581 -2.003 17.505 1.00 1.00 PROI O +ATOM 4024 OD2 ASP 80 8.718 -3.729 18.294 1.00 1.00 PROI O +ATOM 4025 C ASP 80 7.735 -0.239 20.295 1.00 1.00 PROI C +ATOM 4026 O ASP 80 8.281 -0.084 21.386 1.00 1.00 PROI O +ATOM 4027 N LEU 81 8.067 0.469 19.209 1.00 1.00 PROI N +ATOM 4028 HN LEU 81 7.609 0.257 18.348 1.00 1.00 PROI H +ATOM 4029 CA LEU 81 9.103 1.470 19.206 1.00 1.00 PROI C +ATOM 4030 HA LEU 81 9.205 1.886 20.200 1.00 1.00 PROI H +ATOM 4031 CB LEU 81 10.442 0.901 18.689 1.00 1.00 PROI C +ATOM 4032 HB1 LEU 81 11.183 1.722 18.572 1.00 1.00 PROI H +ATOM 4033 HB2 LEU 81 10.260 0.445 17.688 1.00 1.00 PROI H +ATOM 4034 CG LEU 81 11.096 -0.174 19.572 1.00 1.00 PROI C +ATOM 4035 HG LEU 81 10.351 -0.969 19.817 1.00 1.00 PROI H +ATOM 4036 CD1 LEU 81 12.214 -0.841 18.772 1.00 1.00 PROI C +ATOM 4037 HD11 LEU 81 13.055 -0.134 18.616 1.00 1.00 PROI H +ATOM 4038 HD12 LEU 81 11.840 -1.167 17.778 1.00 1.00 PROI H +ATOM 4039 HD13 LEU 81 12.573 -1.740 19.311 1.00 1.00 PROI H +ATOM 4040 CD2 LEU 81 11.637 0.429 20.875 1.00 1.00 PROI C +ATOM 4041 HD21 LEU 81 10.807 0.870 21.466 1.00 1.00 PROI H +ATOM 4042 HD22 LEU 81 12.379 1.224 20.650 1.00 1.00 PROI H +ATOM 4043 HD23 LEU 81 12.129 -0.355 21.490 1.00 1.00 PROI H +ATOM 4044 C LEU 81 8.728 2.592 18.270 1.00 1.00 PROI C +ATOM 4045 O LEU 81 8.169 2.357 17.200 1.00 1.00 PROI O +ATOM 4046 N TYR 82 9.038 3.847 18.645 1.00 1.00 PROI N +ATOM 4047 HN TYR 82 9.462 4.022 19.530 1.00 1.00 PROI H +ATOM 4048 CA TYR 82 8.757 4.991 17.802 1.00 1.00 PROI C +ATOM 4049 HA TYR 82 9.170 4.762 16.831 1.00 1.00 PROI H +ATOM 4050 CB TYR 82 7.225 5.242 17.669 1.00 1.00 PROI C +ATOM 4051 HB1 TYR 82 6.778 4.409 17.086 1.00 1.00 PROI H +ATOM 4052 HB2 TYR 82 6.987 6.180 17.131 1.00 1.00 PROI H +ATOM 4053 CG TYR 82 6.544 5.275 19.013 1.00 1.00 PROI C +ATOM 4054 CD1 TYR 82 6.624 6.420 19.825 1.00 1.00 PROI C +ATOM 4055 HD1 TYR 82 7.179 7.283 19.482 1.00 1.00 PROI H +ATOM 4056 CE1 TYR 82 5.991 6.453 21.074 1.00 1.00 PROI C +ATOM 4057 HE1 TYR 82 6.066 7.340 21.681 1.00 1.00 PROI H +ATOM 4058 CZ TYR 82 5.255 5.340 21.507 1.00 1.00 PROI C +ATOM 4059 OH TYR 82 4.527 5.351 22.709 1.00 1.00 PROI O +ATOM 4060 HH TYR 82 4.553 6.270 23.041 1.00 1.00 PROI H +ATOM 4061 CD2 TYR 82 5.800 4.171 19.465 1.00 1.00 PROI C +ATOM 4062 HD2 TYR 82 5.719 3.288 18.849 1.00 1.00 PROI H +ATOM 4063 CE2 TYR 82 5.166 4.202 20.711 1.00 1.00 PROI C +ATOM 4064 HE2 TYR 82 4.595 3.355 21.063 1.00 1.00 PROI H +ATOM 4065 C TYR 82 9.492 6.235 18.301 1.00 1.00 PROI C +ATOM 4066 O TYR 82 9.807 6.303 19.494 1.00 1.00 PROI O +ATOM 4067 N PRO 83 9.774 7.215 17.443 1.00 1.00 PROI N +ATOM 4068 CD PRO 83 9.543 7.175 15.991 1.00 1.00 PROI C +ATOM 4069 HD1 PRO 83 8.548 6.765 15.717 1.00 1.00 PROI H +ATOM 4070 HD2 PRO 83 10.354 6.574 15.521 1.00 1.00 PROI H +ATOM 4071 CA PRO 83 10.449 8.447 17.832 1.00 1.00 PROI C +ATOM 4072 HA PRO 83 11.283 8.225 18.478 1.00 1.00 PROI H +ATOM 4073 CB PRO 83 10.847 9.058 16.481 1.00 1.00 PROI C +ATOM 4074 HB1 PRO 83 11.790 8.578 16.132 1.00 1.00 PROI H +ATOM 4075 HB2 PRO 83 11.004 10.155 16.528 1.00 1.00 PROI H +ATOM 4076 CG PRO 83 9.693 8.633 15.576 1.00 1.00 PROI C +ATOM 4077 HG1 PRO 83 8.766 9.187 15.849 1.00 1.00 PROI H +ATOM 4078 HG2 PRO 83 9.890 8.792 14.504 1.00 1.00 PROI H +ATOM 4079 C PRO 83 9.557 9.419 18.567 1.00 1.00 PROI C +ATOM 4080 O PRO 83 8.382 9.556 18.235 1.00 1.00 PROI O +ATOM 4081 N VAL 84 10.119 10.146 19.539 1.00 1.00 PROI N +ATOM 4082 HN VAL 84 11.090 9.995 19.781 1.00 1.00 PROI H +ATOM 4083 CA VAL 84 9.384 11.148 20.284 1.00 1.00 PROI C +ATOM 4084 HA VAL 84 8.347 11.152 19.983 1.00 1.00 PROI H +ATOM 4085 CB VAL 84 9.439 10.879 21.792 1.00 1.00 PROI C +ATOM 4086 HB VAL 84 8.860 11.665 22.330 1.00 1.00 PROI H +ATOM 4087 CG1 VAL 84 8.778 9.516 22.081 1.00 1.00 PROI C +ATOM 4088 HG11 VAL 84 9.413 8.689 21.695 1.00 1.00 PROI H +ATOM 4089 HG12 VAL 84 7.783 9.433 21.598 1.00 1.00 PROI H +ATOM 4090 HG13 VAL 84 8.672 9.361 23.176 1.00 1.00 PROI H +ATOM 4091 CG2 VAL 84 10.888 10.894 22.315 1.00 1.00 PROI C +ATOM 4092 HG21 VAL 84 11.441 11.801 21.998 1.00 1.00 PROI H +ATOM 4093 HG22 VAL 84 11.436 10.006 21.941 1.00 1.00 PROI H +ATOM 4094 HG23 VAL 84 10.905 10.840 23.424 1.00 1.00 PROI H +ATOM 4095 C VAL 84 9.911 12.538 19.975 1.00 1.00 PROI C +ATOM 4096 O VAL 84 9.249 13.551 20.215 1.00 1.00 PROI O +ATOM 4097 N THR 85 11.121 12.644 19.395 1.00 1.00 PROI N +ATOM 4098 HN THR 85 11.666 11.833 19.148 1.00 1.00 PROI H +ATOM 4099 CA THR 85 11.729 13.939 19.124 1.00 1.00 PROI C +ATOM 4100 HA THR 85 11.310 14.674 19.799 1.00 1.00 PROI H +ATOM 4101 CB THR 85 13.244 13.986 19.271 1.00 1.00 PROI C +ATOM 4102 HB THR 85 13.597 15.040 19.197 1.00 1.00 PROI H +ATOM 4103 OG1 THR 85 13.940 13.218 18.295 1.00 1.00 PROI O +ATOM 4104 HG1 THR 85 13.666 12.280 18.443 1.00 1.00 PROI H +ATOM 4105 CG2 THR 85 13.635 13.487 20.656 1.00 1.00 PROI C +ATOM 4106 HG21 THR 85 13.325 12.433 20.808 1.00 1.00 PROI H +ATOM 4107 HG22 THR 85 13.180 14.128 21.441 1.00 1.00 PROI H +ATOM 4108 HG23 THR 85 14.739 13.521 20.747 1.00 1.00 PROI H +ATOM 4109 C THR 85 11.428 14.416 17.743 1.00 1.00 PROI C +ATOM 4110 O THR 85 11.088 13.666 16.834 1.00 1.00 PROI O +ATOM 4111 N LEU 86 11.575 15.722 17.520 1.00 1.00 PROI N +ATOM 4112 HN LEU 86 11.883 16.348 18.244 1.00 1.00 PROI H +ATOM 4113 CA LEU 86 11.401 16.232 16.202 1.00 1.00 PROI C +ATOM 4114 HA LEU 86 10.368 16.135 15.903 1.00 1.00 PROI H +ATOM 4115 CB LEU 86 11.765 17.689 16.224 1.00 1.00 PROI C +ATOM 4116 HB1 LEU 86 12.712 17.898 16.768 1.00 1.00 PROI H +ATOM 4117 HB2 LEU 86 10.986 18.242 16.814 1.00 1.00 PROI H +ATOM 4118 CG LEU 86 11.911 18.181 14.754 1.00 1.00 PROI C +ATOM 4119 HG LEU 86 12.617 17.690 14.073 1.00 1.00 PROI H +ATOM 4120 CD1 LEU 86 10.481 18.147 14.123 1.00 1.00 PROI C +ATOM 4121 HD11 LEU 86 9.703 18.563 14.813 1.00 1.00 PROI H +ATOM 4122 HD12 LEU 86 10.150 17.119 13.900 1.00 1.00 PROI H +ATOM 4123 HD13 LEU 86 10.450 18.756 13.197 1.00 1.00 PROI H +ATOM 4124 CD2 LEU 86 12.676 19.459 14.828 1.00 1.00 PROI C +ATOM 4125 HD21 LEU 86 13.390 19.719 15.638 1.00 1.00 PROI H +ATOM 4126 HD22 LEU 86 11.767 19.563 15.365 1.00 1.00 PROI H +ATOM 4127 HD23 LEU 86 12.642 20.201 14.017 1.00 1.00 PROI H +ATOM 4128 C LEU 86 12.281 15.621 15.122 1.00 1.00 PROI C +ATOM 4129 O LEU 86 11.815 15.226 14.054 1.00 1.00 PROI O +ATOM 4130 N TRP 87 13.599 15.586 15.357 1.00 1.00 PROI N +ATOM 4131 HN TRP 87 13.977 15.978 16.199 1.00 1.00 PROI H +ATOM 4132 CA TRP 87 14.530 15.068 14.396 1.00 1.00 PROI C +ATOM 4133 HA TRP 87 14.284 15.492 13.444 1.00 1.00 PROI H +ATOM 4134 CB TRP 87 15.985 15.410 14.771 1.00 1.00 PROI C +ATOM 4135 HB1 TRP 87 16.677 14.921 14.050 1.00 1.00 PROI H +ATOM 4136 HB2 TRP 87 16.176 14.998 15.788 1.00 1.00 PROI H +ATOM 4137 CG TRP 87 16.271 16.883 14.774 1.00 1.00 PROI C +ATOM 4138 CD1 TRP 87 17.002 17.557 15.721 1.00 1.00 PROI C +ATOM 4139 HD1 TRP 87 17.460 17.085 16.582 1.00 1.00 PROI H +ATOM 4140 NE1 TRP 87 17.030 18.895 15.409 1.00 1.00 PROI N +ATOM 4141 HE1 TRP 87 17.459 19.617 15.894 1.00 1.00 PROI H +ATOM 4142 CE2 TRP 87 16.298 19.124 14.280 1.00 1.00 PROI C +ATOM 4143 CD2 TRP 87 15.806 17.876 13.833 1.00 1.00 PROI C +ATOM 4144 CE3 TRP 87 15.037 17.832 12.663 1.00 1.00 PROI C +ATOM 4145 HE3 TRP 87 14.650 16.924 12.238 1.00 1.00 PROI H +ATOM 4146 CZ3 TRP 87 14.755 19.017 11.989 1.00 1.00 PROI C +ATOM 4147 HZ3 TRP 87 14.155 18.979 11.089 1.00 1.00 PROI H +ATOM 4148 CZ2 TRP 87 16.034 20.306 13.598 1.00 1.00 PROI C +ATOM 4149 HZ2 TRP 87 16.423 21.258 13.922 1.00 1.00 PROI H +ATOM 4150 CH2 TRP 87 15.249 20.233 12.443 1.00 1.00 PROI C +ATOM 4151 HH2 TRP 87 15.026 21.129 11.882 1.00 1.00 PROI H +ATOM 4152 C TRP 87 14.340 13.604 14.163 1.00 1.00 PROI C +ATOM 4153 O TRP 87 14.465 13.122 13.042 1.00 1.00 PROI O +ATOM 4154 N GLY 88 13.960 12.861 15.217 1.00 1.00 PROI N +ATOM 4155 HN GLY 88 13.816 13.268 16.127 1.00 1.00 PROI H +ATOM 4156 CA GLY 88 13.695 11.442 15.081 1.00 1.00 PROI C +ATOM 4157 HA1 GLY 88 13.505 11.049 16.066 1.00 1.00 PROI H +ATOM 4158 HA2 GLY 88 14.541 10.980 14.592 1.00 1.00 PROI H +ATOM 4159 C GLY 88 12.472 11.201 14.247 1.00 1.00 PROI C +ATOM 4160 O GLY 88 12.397 10.267 13.453 1.00 1.00 PROI O +ATOM 4161 N ARG 89 11.470 12.076 14.390 1.00 1.00 PROI N +ATOM 4162 HN ARG 89 11.540 12.838 15.038 1.00 1.00 PROI H +ATOM 4163 CA ARG 89 10.280 12.041 13.580 1.00 1.00 PROI C +ATOM 4164 HA ARG 89 9.930 11.017 13.554 1.00 1.00 PROI H +ATOM 4165 CB ARG 89 9.181 12.903 14.209 1.00 1.00 PROI C +ATOM 4166 HB1 ARG 89 8.325 13.002 13.505 1.00 1.00 PROI H +ATOM 4167 HB2 ARG 89 9.581 13.921 14.409 1.00 1.00 PROI H +ATOM 4168 CG ARG 89 8.659 12.273 15.510 1.00 1.00 PROI C +ATOM 4169 HG1 ARG 89 9.512 11.978 16.161 1.00 1.00 PROI H +ATOM 4170 HG2 ARG 89 8.108 11.342 15.253 1.00 1.00 PROI H +ATOM 4171 CD ARG 89 7.770 13.238 16.276 1.00 1.00 PROI C +ATOM 4172 HD1 ARG 89 6.981 13.642 15.605 1.00 1.00 PROI H +ATOM 4173 HD2 ARG 89 8.385 14.067 16.700 1.00 1.00 PROI H +ATOM 4174 NE ARG 89 7.121 12.485 17.380 1.00 1.00 PROI N +ATOM 4175 HE ARG 89 7.249 11.489 17.467 1.00 1.00 PROI H +ATOM 4176 CZ ARG 89 6.346 13.065 18.284 1.00 1.00 PROI C +ATOM 4177 NH1 ARG 89 6.085 14.357 18.256 1.00 1.00 PROI N +ATOM 4178 HH11 ARG 89 6.457 14.864 17.498 1.00 1.00 PROI H +ATOM 4179 HH12 ARG 89 5.616 14.767 19.036 1.00 1.00 PROI H +ATOM 4180 NH2 ARG 89 5.833 12.339 19.242 1.00 1.00 PROI N +ATOM 4181 HH21 ARG 89 5.240 12.776 19.911 1.00 1.00 PROI H +ATOM 4182 HH22 ARG 89 5.931 11.328 19.212 1.00 1.00 PROI H +ATOM 4183 C ARG 89 10.509 12.417 12.141 1.00 1.00 PROI C +ATOM 4184 O ARG 89 9.958 11.807 11.234 1.00 1.00 PROI O +ATOM 4185 N CYS 90 11.374 13.412 11.876 1.00 1.00 PROI N +ATOM 4186 HN CYS 90 11.811 13.923 12.618 1.00 1.00 PROI H +ATOM 4187 CA CYS 90 11.767 13.743 10.519 1.00 1.00 PROI C +ATOM 4188 HA CYS 90 10.864 13.932 9.951 1.00 1.00 PROI H +ATOM 4189 CB CYS 90 12.685 14.985 10.455 1.00 1.00 PROI C +ATOM 4190 HB1 CYS 90 13.087 15.086 9.420 1.00 1.00 PROI H +ATOM 4191 HB2 CYS 90 13.547 14.826 11.138 1.00 1.00 PROI H +ATOM 4192 SG CYS 90 11.808 16.518 10.899 1.00 1.00 PROI S +ATOM 4193 HG1 CYS 90 11.837 16.302 12.209 1.00 1.00 PROI H +ATOM 4194 C CYS 90 12.467 12.588 9.841 1.00 1.00 PROI C +ATOM 4195 O CYS 90 12.178 12.263 8.691 1.00 1.00 PROI O +ATOM 4196 N VAL 91 13.365 11.895 10.578 1.00 1.00 PROI N +ATOM 4197 HN VAL 91 13.585 12.185 11.511 1.00 1.00 PROI H +ATOM 4198 CA VAL 91 14.022 10.690 10.097 1.00 1.00 PROI C +ATOM 4199 HA VAL 91 14.552 10.940 9.189 1.00 1.00 PROI H +ATOM 4200 CB VAL 91 15.002 10.104 11.117 1.00 1.00 PROI C +ATOM 4201 HB VAL 91 14.501 10.020 12.109 1.00 1.00 PROI H +ATOM 4202 CG1 VAL 91 15.480 8.701 10.687 1.00 1.00 PROI C +ATOM 4203 HG11 VAL 91 15.850 8.727 9.641 1.00 1.00 PROI H +ATOM 4204 HG12 VAL 91 14.666 7.948 10.760 1.00 1.00 PROI H +ATOM 4205 HG13 VAL 91 16.308 8.362 11.346 1.00 1.00 PROI H +ATOM 4206 CG2 VAL 91 16.218 11.034 11.269 1.00 1.00 PROI C +ATOM 4207 HG21 VAL 91 15.905 12.081 11.451 1.00 1.00 PROI H +ATOM 4208 HG22 VAL 91 16.844 11.006 10.353 1.00 1.00 PROI H +ATOM 4209 HG23 VAL 91 16.837 10.702 12.131 1.00 1.00 PROI H +ATOM 4210 C VAL 91 13.006 9.628 9.746 1.00 1.00 PROI C +ATOM 4211 O VAL 91 13.062 9.012 8.681 1.00 1.00 PROI O +ATOM 4212 N ALA 92 11.997 9.437 10.621 1.00 1.00 PROI N +ATOM 4213 HN ALA 92 11.969 9.959 11.474 1.00 1.00 PROI H +ATOM 4214 CA ALA 92 10.932 8.492 10.400 1.00 1.00 PROI C +ATOM 4215 HA ALA 92 11.375 7.511 10.284 1.00 1.00 PROI H +ATOM 4216 CB ALA 92 9.957 8.489 11.586 1.00 1.00 PROI C +ATOM 4217 HB1 ALA 92 9.365 9.427 11.632 1.00 1.00 PROI H +ATOM 4218 HB2 ALA 92 10.528 8.389 12.531 1.00 1.00 PROI H +ATOM 4219 HB3 ALA 92 9.257 7.628 11.510 1.00 1.00 PROI H +ATOM 4220 C ALA 92 10.166 8.771 9.134 1.00 1.00 PROI C +ATOM 4221 O ALA 92 9.932 7.865 8.347 1.00 1.00 PROI O +ATOM 4222 N VAL 93 9.837 10.044 8.849 1.00 1.00 PROI N +ATOM 4223 HN VAL 93 10.096 10.789 9.466 1.00 1.00 PROI H +ATOM 4224 CA VAL 93 9.149 10.414 7.625 1.00 1.00 PROI C +ATOM 4225 HA VAL 93 8.241 9.831 7.584 1.00 1.00 PROI H +ATOM 4226 CB VAL 93 8.778 11.893 7.579 1.00 1.00 PROI C +ATOM 4227 HB VAL 93 9.688 12.525 7.702 1.00 1.00 PROI H +ATOM 4228 CG1 VAL 93 8.107 12.235 6.234 1.00 1.00 PROI C +ATOM 4229 HG11 VAL 93 7.283 11.519 6.027 1.00 1.00 PROI H +ATOM 4230 HG12 VAL 93 8.834 12.198 5.396 1.00 1.00 PROI H +ATOM 4231 HG13 VAL 93 7.679 13.259 6.273 1.00 1.00 PROI H +ATOM 4232 CG2 VAL 93 7.800 12.206 8.722 1.00 1.00 PROI C +ATOM 4233 HG21 VAL 93 8.294 12.161 9.707 1.00 1.00 PROI H +ATOM 4234 HG22 VAL 93 6.966 11.475 8.729 1.00 1.00 PROI H +ATOM 4235 HG23 VAL 93 7.384 13.229 8.598 1.00 1.00 PROI H +ATOM 4236 C VAL 93 9.939 10.039 6.386 1.00 1.00 PROI C +ATOM 4237 O VAL 93 9.390 9.510 5.419 1.00 1.00 PROI O +ATOM 4238 N VAL 94 11.270 10.256 6.408 1.00 1.00 PROI N +ATOM 4239 HN VAL 94 11.711 10.634 7.223 1.00 1.00 PROI H +ATOM 4240 CA VAL 94 12.131 9.860 5.312 1.00 1.00 PROI C +ATOM 4241 HA VAL 94 11.738 10.308 4.410 1.00 1.00 PROI H +ATOM 4242 CB VAL 94 13.575 10.308 5.504 1.00 1.00 PROI C +ATOM 4243 HB VAL 94 13.988 9.877 6.446 1.00 1.00 PROI H +ATOM 4244 CG1 VAL 94 14.449 9.849 4.318 1.00 1.00 PROI C +ATOM 4245 HG11 VAL 94 13.980 10.144 3.355 1.00 1.00 PROI H +ATOM 4246 HG12 VAL 94 14.593 8.748 4.320 1.00 1.00 PROI H +ATOM 4247 HG13 VAL 94 15.450 10.328 4.376 1.00 1.00 PROI H +ATOM 4248 CG2 VAL 94 13.615 11.841 5.611 1.00 1.00 PROI C +ATOM 4249 HG21 VAL 94 13.013 12.201 6.467 1.00 1.00 PROI H +ATOM 4250 HG22 VAL 94 13.216 12.302 4.683 1.00 1.00 PROI H +ATOM 4251 HG23 VAL 94 14.662 12.182 5.756 1.00 1.00 PROI H +ATOM 4252 C VAL 94 12.092 8.369 5.097 1.00 1.00 PROI C +ATOM 4253 O VAL 94 11.948 7.920 3.971 1.00 1.00 PROI O +ATOM 4254 N VAL 95 12.151 7.567 6.176 1.00 1.00 PROI N +ATOM 4255 HN VAL 95 12.223 7.981 7.084 1.00 1.00 PROI H +ATOM 4256 CA VAL 95 12.062 6.118 6.118 1.00 1.00 PROI C +ATOM 4257 HA VAL 95 12.841 5.761 5.459 1.00 1.00 PROI H +ATOM 4258 CB VAL 95 12.255 5.497 7.499 1.00 1.00 PROI C +ATOM 4259 HB VAL 95 11.526 5.931 8.223 1.00 1.00 PROI H +ATOM 4260 CG1 VAL 95 12.041 3.974 7.438 1.00 1.00 PROI C +ATOM 4261 HG11 VAL 95 12.658 3.530 6.628 1.00 1.00 PROI H +ATOM 4262 HG12 VAL 95 10.976 3.713 7.267 1.00 1.00 PROI H +ATOM 4263 HG13 VAL 95 12.352 3.510 8.397 1.00 1.00 PROI H +ATOM 4264 CG2 VAL 95 13.676 5.804 8.004 1.00 1.00 PROI C +ATOM 4265 HG21 VAL 95 13.853 6.894 8.084 1.00 1.00 PROI H +ATOM 4266 HG22 VAL 95 14.434 5.379 7.314 1.00 1.00 PROI H +ATOM 4267 HG23 VAL 95 13.827 5.356 9.010 1.00 1.00 PROI H +ATOM 4268 C VAL 95 10.746 5.638 5.535 1.00 1.00 PROI C +ATOM 4269 O VAL 95 10.709 4.777 4.654 1.00 1.00 PROI O +ATOM 4270 N MET 96 9.623 6.231 5.993 1.00 1.00 PROI N +ATOM 4271 HN MET 96 9.696 6.938 6.701 1.00 1.00 PROI H +ATOM 4272 CA MET 96 8.296 5.912 5.507 1.00 1.00 PROI C +ATOM 4273 HA MET 96 8.106 4.862 5.690 1.00 1.00 PROI H +ATOM 4274 CB MET 96 7.220 6.793 6.201 1.00 1.00 PROI C +ATOM 4275 HB1 MET 96 6.224 6.555 5.761 1.00 1.00 PROI H +ATOM 4276 HB2 MET 96 7.442 7.865 5.992 1.00 1.00 PROI H +ATOM 4277 CG MET 96 7.095 6.609 7.722 1.00 1.00 PROI C +ATOM 4278 HG1 MET 96 8.088 6.683 8.183 1.00 1.00 PROI H +ATOM 4279 HG2 MET 96 6.776 5.569 7.932 1.00 1.00 PROI H +ATOM 4280 SD MET 96 5.983 7.839 8.489 1.00 1.00 PROI S +ATOM 4281 CE MET 96 6.217 7.419 10.241 1.00 1.00 PROI C +ATOM 4282 HE1 MET 96 7.273 7.565 10.548 1.00 1.00 PROI H +ATOM 4283 HE2 MET 96 5.949 6.362 10.444 1.00 1.00 PROI H +ATOM 4284 HE3 MET 96 5.586 8.064 10.890 1.00 1.00 PROI H +ATOM 4285 C MET 96 8.139 6.156 4.022 1.00 1.00 PROI C +ATOM 4286 O MET 96 7.732 5.274 3.268 1.00 1.00 PROI O +ATOM 4287 N VAL 97 8.513 7.368 3.560 1.00 1.00 PROI N +ATOM 4288 HN VAL 97 8.876 8.063 4.187 1.00 1.00 PROI H +ATOM 4289 CA VAL 97 8.384 7.761 2.163 1.00 1.00 PROI C +ATOM 4290 HA VAL 97 7.370 7.600 1.844 1.00 1.00 PROI H +ATOM 4291 CB VAL 97 8.812 9.204 1.923 1.00 1.00 PROI C +ATOM 4292 HB VAL 97 9.824 9.394 2.356 1.00 1.00 PROI H +ATOM 4293 CG1 VAL 97 8.854 9.513 0.412 1.00 1.00 PROI C +ATOM 4294 HG11 VAL 97 7.918 9.160 -0.072 1.00 1.00 PROI H +ATOM 4295 HG12 VAL 97 9.712 9.014 -0.088 1.00 1.00 PROI H +ATOM 4296 HG13 VAL 97 8.951 10.605 0.244 1.00 1.00 PROI H +ATOM 4297 CG2 VAL 97 7.793 10.123 2.611 1.00 1.00 PROI C +ATOM 4298 HG21 VAL 97 7.765 9.941 3.704 1.00 1.00 PROI H +ATOM 4299 HG22 VAL 97 6.780 9.945 2.194 1.00 1.00 PROI H +ATOM 4300 HG23 VAL 97 8.073 11.183 2.437 1.00 1.00 PROI H +ATOM 4301 C VAL 97 9.180 6.888 1.281 1.00 1.00 PROI C +ATOM 4302 O VAL 97 8.783 6.425 0.218 1.00 1.00 PROI O +ATOM 4303 N ALA 98 10.361 6.604 1.735 1.00 1.00 PROI N +ATOM 4304 HN ALA 98 10.747 6.936 2.601 1.00 1.00 PROI H +ATOM 4305 CA ALA 98 11.196 5.798 1.014 1.00 1.00 PROI C +ATOM 4306 HA ALA 98 11.349 6.197 0.010 1.00 1.00 PROI H +ATOM 4307 CB ALA 98 12.311 6.065 1.929 1.00 1.00 PROI C +ATOM 4308 HB1 ALA 98 12.520 5.279 2.701 1.00 1.00 PROI H +ATOM 4309 HB2 ALA 98 12.892 6.985 2.099 1.00 1.00 PROI H +ATOM 4310 HB3 ALA 98 12.869 6.026 1.004 1.00 1.00 PROI H +ATOM 4311 C ALA 98 10.835 4.328 0.863 1.00 1.00 PROI C +ATOM 4312 O ALA 98 10.973 3.731 -0.211 1.00 1.00 PROI O +ATOM 4313 N GLY 99 10.300 3.736 1.944 1.00 1.00 PROI N +ATOM 4314 HN GLY 99 10.240 4.248 2.809 1.00 1.00 PROI H +ATOM 4315 CA GLY 99 9.709 2.415 1.882 1.00 1.00 PROI C +ATOM 4316 HA1 GLY 99 9.362 2.173 2.870 1.00 1.00 PROI H +ATOM 4317 HA2 GLY 99 10.441 1.718 1.498 1.00 1.00 PROI H +ATOM 4318 C GLY 99 8.526 2.379 0.962 1.00 1.00 PROI C +ATOM 4319 O GLY 99 8.485 1.579 0.029 1.00 1.00 PROI O +ATOM 4320 N ILE 100 7.563 3.310 1.131 1.00 1.00 PROI N +ATOM 4321 HN ILE 100 7.635 4.005 1.857 1.00 1.00 PROI H +ATOM 4322 CA ILE 100 6.383 3.353 0.278 1.00 1.00 PROI C +ATOM 4323 HA ILE 100 5.873 2.402 0.361 1.00 1.00 PROI H +ATOM 4324 CB ILE 100 5.418 4.469 0.686 1.00 1.00 PROI C +ATOM 4325 HB ILE 100 5.963 5.444 0.676 1.00 1.00 PROI H +ATOM 4326 CG2 ILE 100 4.230 4.550 -0.303 1.00 1.00 PROI C +ATOM 4327 HG21 ILE 100 3.668 3.591 -0.297 1.00 1.00 PROI H +ATOM 4328 HG22 ILE 100 4.552 4.759 -1.341 1.00 1.00 PROI H +ATOM 4329 HG23 ILE 100 3.542 5.366 -0.002 1.00 1.00 PROI H +ATOM 4330 CG1 ILE 100 4.895 4.223 2.120 1.00 1.00 PROI C +ATOM 4331 HG11 ILE 100 5.747 4.043 2.808 1.00 1.00 PROI H +ATOM 4332 HG12 ILE 100 4.289 3.291 2.112 1.00 1.00 PROI H +ATOM 4333 CD ILE 100 4.063 5.379 2.683 1.00 1.00 PROI C +ATOM 4334 HD1 ILE 100 3.154 5.567 2.074 1.00 1.00 PROI H +ATOM 4335 HD2 ILE 100 4.655 6.319 2.723 1.00 1.00 PROI H +ATOM 4336 HD3 ILE 100 3.729 5.126 3.711 1.00 1.00 PROI H +ATOM 4337 C ILE 100 6.746 3.517 -1.183 1.00 1.00 PROI C +ATOM 4338 O ILE 100 6.285 2.763 -2.037 1.00 1.00 PROI O +ATOM 4339 N THR 101 7.646 4.458 -1.506 1.00 1.00 PROI N +ATOM 4340 HN THR 101 8.030 5.073 -0.811 1.00 1.00 PROI H +ATOM 4341 CA THR 101 8.096 4.673 -2.871 1.00 1.00 PROI C +ATOM 4342 HA THR 101 7.225 4.870 -3.482 1.00 1.00 PROI H +ATOM 4343 CB THR 101 9.055 5.852 -2.947 1.00 1.00 PROI C +ATOM 4344 HB THR 101 9.938 5.686 -2.284 1.00 1.00 PROI H +ATOM 4345 OG1 THR 101 8.413 7.044 -2.520 1.00 1.00 PROI O +ATOM 4346 HG1 THR 101 7.487 6.946 -2.742 1.00 1.00 PROI H +ATOM 4347 CG2 THR 101 9.522 6.089 -4.385 1.00 1.00 PROI C +ATOM 4348 HG21 THR 101 8.647 6.134 -5.069 1.00 1.00 PROI H +ATOM 4349 HG22 THR 101 10.198 5.276 -4.724 1.00 1.00 PROI H +ATOM 4350 HG23 THR 101 10.074 7.049 -4.455 1.00 1.00 PROI H +ATOM 4351 C THR 101 8.762 3.461 -3.483 1.00 1.00 PROI C +ATOM 4352 O THR 101 8.513 3.080 -4.624 1.00 1.00 PROI O +ATOM 4353 N SER 102 9.635 2.792 -2.713 1.00 1.00 PROI N +ATOM 4354 HN SER 102 9.816 3.085 -1.774 1.00 1.00 PROI H +ATOM 4355 CA SER 102 10.330 1.608 -3.182 1.00 1.00 PROI C +ATOM 4356 HA SER 102 10.824 1.863 -4.111 1.00 1.00 PROI H +ATOM 4357 CB SER 102 11.361 1.122 -2.169 1.00 1.00 PROI C +ATOM 4358 HB1 SER 102 11.906 0.212 -2.507 1.00 1.00 PROI H +ATOM 4359 HB2 SER 102 10.924 0.947 -1.163 1.00 1.00 PROI H +ATOM 4360 OG SER 102 12.301 2.148 -2.047 1.00 1.00 PROI O +ATOM 4361 HG1 SER 102 11.926 2.846 -1.480 1.00 1.00 PROI H +ATOM 4362 C SER 102 9.457 0.437 -3.479 1.00 1.00 PROI C +ATOM 4363 O SER 102 9.554 -0.169 -4.542 1.00 1.00 PROI O +ATOM 4364 N PHE 103 8.531 0.101 -2.564 1.00 1.00 PROI N +ATOM 4365 HN PHE 103 8.469 0.584 -1.683 1.00 1.00 PROI H +ATOM 4366 CA PHE 103 7.594 -0.983 -2.803 1.00 1.00 PROI C +ATOM 4367 HA PHE 103 8.159 -1.837 -3.158 1.00 1.00 PROI H +ATOM 4368 CB PHE 103 6.798 -1.370 -1.535 1.00 1.00 PROI C +ATOM 4369 HB1 PHE 103 6.002 -2.106 -1.782 1.00 1.00 PROI H +ATOM 4370 HB2 PHE 103 6.319 -0.460 -1.108 1.00 1.00 PROI H +ATOM 4371 CG PHE 103 7.685 -1.997 -0.491 1.00 1.00 PROI C +ATOM 4372 CD1 PHE 103 8.007 -1.302 0.681 1.00 1.00 PROI C +ATOM 4373 HD1 PHE 103 7.607 -0.320 0.835 1.00 1.00 PROI H +ATOM 4374 CE1 PHE 103 8.803 -1.868 1.679 1.00 1.00 PROI C +ATOM 4375 HE1 PHE 103 9.060 -1.288 2.555 1.00 1.00 PROI H +ATOM 4376 CZ PHE 103 9.235 -3.190 1.541 1.00 1.00 PROI C +ATOM 4377 HZ PHE 103 9.824 -3.643 2.324 1.00 1.00 PROI H +ATOM 4378 CD2 PHE 103 8.115 -3.329 -0.612 1.00 1.00 PROI C +ATOM 4379 HD2 PHE 103 7.833 -3.907 -1.477 1.00 1.00 PROI H +ATOM 4380 CE2 PHE 103 8.881 -3.925 0.400 1.00 1.00 PROI C +ATOM 4381 HE2 PHE 103 9.192 -4.955 0.304 1.00 1.00 PROI H +ATOM 4382 C PHE 103 6.607 -0.652 -3.903 1.00 1.00 PROI C +ATOM 4383 O PHE 103 6.184 -1.529 -4.663 1.00 1.00 PROI O +ATOM 4384 N GLY 104 6.261 0.641 -4.036 1.00 1.00 PROI N +ATOM 4385 HN GLY 104 6.618 1.335 -3.403 1.00 1.00 PROI H +ATOM 4386 CA GLY 104 5.371 1.118 -5.075 1.00 1.00 PROI C +ATOM 4387 HA1 GLY 104 5.182 2.158 -4.874 1.00 1.00 PROI H +ATOM 4388 HA2 GLY 104 4.470 0.525 -5.066 1.00 1.00 PROI H +ATOM 4389 C GLY 104 6.008 1.003 -6.428 1.00 1.00 PROI C +ATOM 4390 O GLY 104 5.375 0.675 -7.430 1.00 1.00 PROI O +ATOM 4391 N LEU 105 7.325 1.239 -6.504 1.00 1.00 PROI N +ATOM 4392 HN LEU 105 7.833 1.565 -5.699 1.00 1.00 PROI H +ATOM 4393 CA LEU 105 8.071 1.098 -7.728 1.00 1.00 PROI C +ATOM 4394 HA LEU 105 7.537 1.632 -8.503 1.00 1.00 PROI H +ATOM 4395 CB LEU 105 9.469 1.722 -7.573 1.00 1.00 PROI C +ATOM 4396 HB1 LEU 105 10.065 1.160 -6.822 1.00 1.00 PROI H +ATOM 4397 HB2 LEU 105 9.327 2.751 -7.172 1.00 1.00 PROI H +ATOM 4398 CG LEU 105 10.254 1.824 -8.890 1.00 1.00 PROI C +ATOM 4399 HG LEU 105 9.528 1.944 -9.727 1.00 1.00 PROI H +ATOM 4400 CD1 LEU 105 11.162 3.063 -8.881 1.00 1.00 PROI C +ATOM 4401 HD11 LEU 105 11.877 3.005 -8.033 1.00 1.00 PROI H +ATOM 4402 HD12 LEU 105 10.545 3.981 -8.767 1.00 1.00 PROI H +ATOM 4403 HD13 LEU 105 11.732 3.137 -9.829 1.00 1.00 PROI H +ATOM 4404 CD2 LEU 105 11.070 0.554 -9.131 1.00 1.00 PROI C +ATOM 4405 HD21 LEU 105 10.434 -0.321 -9.362 1.00 1.00 PROI H +ATOM 4406 HD22 LEU 105 11.648 0.329 -8.211 1.00 1.00 PROI H +ATOM 4407 HD23 LEU 105 11.766 0.684 -9.980 1.00 1.00 PROI H +ATOM 4408 C LEU 105 8.140 -0.343 -8.178 1.00 1.00 PROI C +ATOM 4409 O LEU 105 8.054 -0.651 -9.365 1.00 1.00 PROI O +ATOM 4410 N VAL 106 8.252 -1.292 -7.224 1.00 1.00 PROI N +ATOM 4411 HN VAL 106 8.290 -1.017 -6.265 1.00 1.00 PROI H +ATOM 4412 CA VAL 106 8.242 -2.710 -7.535 1.00 1.00 PROI C +ATOM 4413 HA VAL 106 9.014 -2.888 -8.273 1.00 1.00 PROI H +ATOM 4414 CB VAL 106 8.496 -3.592 -6.320 1.00 1.00 PROI C +ATOM 4415 HB VAL 106 7.761 -3.362 -5.517 1.00 1.00 PROI H +ATOM 4416 CG1 VAL 106 8.371 -5.079 -6.706 1.00 1.00 PROI C +ATOM 4417 HG11 VAL 106 8.990 -5.295 -7.604 1.00 1.00 PROI H +ATOM 4418 HG12 VAL 106 7.318 -5.361 -6.926 1.00 1.00 PROI H +ATOM 4419 HG13 VAL 106 8.730 -5.722 -5.875 1.00 1.00 PROI H +ATOM 4420 CG2 VAL 106 9.907 -3.316 -5.781 1.00 1.00 PROI C +ATOM 4421 HG21 VAL 106 10.025 -2.258 -5.480 1.00 1.00 PROI H +ATOM 4422 HG22 VAL 106 10.673 -3.541 -6.551 1.00 1.00 PROI H +ATOM 4423 HG23 VAL 106 10.107 -3.953 -4.892 1.00 1.00 PROI H +ATOM 4424 C VAL 106 6.927 -3.099 -8.163 1.00 1.00 PROI C +ATOM 4425 O VAL 106 6.876 -3.764 -9.195 1.00 1.00 PROI O +ATOM 4426 N THR 107 5.815 -2.596 -7.594 1.00 1.00 PROI N +ATOM 4427 HN THR 107 5.901 -2.009 -6.792 1.00 1.00 PROI H +ATOM 4428 CA THR 107 4.479 -2.813 -8.129 1.00 1.00 PROI C +ATOM 4429 HA THR 107 4.290 -3.878 -8.151 1.00 1.00 PROI H +ATOM 4430 CB THR 107 3.414 -2.112 -7.301 1.00 1.00 PROI C +ATOM 4431 HB THR 107 3.638 -1.024 -7.192 1.00 1.00 PROI H +ATOM 4432 OG1 THR 107 3.353 -2.695 -6.012 1.00 1.00 PROI O +ATOM 4433 HG1 THR 107 4.151 -3.224 -5.916 1.00 1.00 PROI H +ATOM 4434 CG2 THR 107 2.018 -2.266 -7.919 1.00 1.00 PROI C +ATOM 4435 HG21 THR 107 1.825 -3.337 -8.135 1.00 1.00 PROI H +ATOM 4436 HG22 THR 107 1.918 -1.681 -8.857 1.00 1.00 PROI H +ATOM 4437 HG23 THR 107 1.244 -1.913 -7.205 1.00 1.00 PROI H +ATOM 4438 C THR 107 4.346 -2.305 -9.538 1.00 1.00 PROI C +ATOM 4439 O THR 107 3.817 -2.981 -10.423 1.00 1.00 PROI O +ATOM 4440 N ALA 108 4.873 -1.096 -9.796 1.00 1.00 PROI N +ATOM 4441 HN ALA 108 5.306 -0.552 -9.074 1.00 1.00 PROI H +ATOM 4442 CA ALA 108 4.890 -0.493 -11.104 1.00 1.00 PROI C +ATOM 4443 HA ALA 108 3.872 -0.472 -11.472 1.00 1.00 PROI H +ATOM 4444 CB ALA 108 5.446 0.938 -11.008 1.00 1.00 PROI C +ATOM 4445 HB1 ALA 108 6.428 0.955 -10.493 1.00 1.00 PROI H +ATOM 4446 HB2 ALA 108 4.737 1.590 -10.455 1.00 1.00 PROI H +ATOM 4447 HB3 ALA 108 5.591 1.361 -12.022 1.00 1.00 PROI H +ATOM 4448 C ALA 108 5.689 -1.291 -12.114 1.00 1.00 PROI C +ATOM 4449 O ALA 108 5.304 -1.410 -13.273 1.00 1.00 PROI O +ATOM 4450 N ALA 109 6.828 -1.868 -11.694 1.00 1.00 PROI N +ATOM 4451 HN ALA 109 7.131 -1.769 -10.747 1.00 1.00 PROI H +ATOM 4452 CA ALA 109 7.623 -2.738 -12.522 1.00 1.00 PROI C +ATOM 4453 HA ALA 109 7.798 -2.218 -13.453 1.00 1.00 PROI H +ATOM 4454 CB ALA 109 8.958 -3.058 -11.829 1.00 1.00 PROI C +ATOM 4455 HB1 ALA 109 8.797 -3.616 -10.885 1.00 1.00 PROI H +ATOM 4456 HB2 ALA 109 9.493 -2.112 -11.596 1.00 1.00 PROI H +ATOM 4457 HB3 ALA 109 9.603 -3.668 -12.503 1.00 1.00 PROI H +ATOM 4458 C ALA 109 6.906 -4.022 -12.877 1.00 1.00 PROI C +ATOM 4459 O ALA 109 6.942 -4.477 -14.019 1.00 1.00 PROI O +ATOM 4460 N LEU 110 6.192 -4.626 -11.905 1.00 1.00 PROI N +ATOM 4461 HN LEU 110 6.166 -4.242 -10.979 1.00 1.00 PROI H +ATOM 4462 CA LEU 110 5.401 -5.809 -12.145 1.00 1.00 PROI C +ATOM 4463 HA LEU 110 6.051 -6.548 -12.594 1.00 1.00 PROI H +ATOM 4464 CB LEU 110 4.797 -6.348 -10.834 1.00 1.00 PROI C +ATOM 4465 HB1 LEU 110 4.129 -7.211 -11.064 1.00 1.00 PROI H +ATOM 4466 HB2 LEU 110 4.182 -5.553 -10.358 1.00 1.00 PROI H +ATOM 4467 CG LEU 110 5.834 -6.848 -9.814 1.00 1.00 PROI C +ATOM 4468 HG LEU 110 6.553 -6.036 -9.569 1.00 1.00 PROI H +ATOM 4469 CD1 LEU 110 5.123 -7.248 -8.523 1.00 1.00 PROI C +ATOM 4470 HD11 LEU 110 4.402 -8.069 -8.718 1.00 1.00 PROI H +ATOM 4471 HD12 LEU 110 4.555 -6.383 -8.123 1.00 1.00 PROI H +ATOM 4472 HD13 LEU 110 5.850 -7.580 -7.752 1.00 1.00 PROI H +ATOM 4473 CD2 LEU 110 6.637 -8.024 -10.374 1.00 1.00 PROI C +ATOM 4474 HD21 LEU 110 7.305 -7.672 -11.187 1.00 1.00 PROI H +ATOM 4475 HD22 LEU 110 5.947 -8.791 -10.785 1.00 1.00 PROI H +ATOM 4476 HD23 LEU 110 7.259 -8.478 -9.576 1.00 1.00 PROI H +ATOM 4477 C LEU 110 4.283 -5.569 -13.133 1.00 1.00 PROI C +ATOM 4478 O LEU 110 4.023 -6.381 -14.019 1.00 1.00 PROI O +ATOM 4479 N ALA 111 3.598 -4.416 -13.015 1.00 1.00 PROI N +ATOM 4480 HN ALA 111 3.835 -3.765 -12.292 1.00 1.00 PROI H +ATOM 4481 CA ALA 111 2.554 -4.032 -13.936 1.00 1.00 PROI C +ATOM 4482 HA ALA 111 1.812 -4.820 -13.955 1.00 1.00 PROI H +ATOM 4483 CB ALA 111 1.911 -2.708 -13.492 1.00 1.00 PROI C +ATOM 4484 HB1 ALA 111 2.653 -1.883 -13.489 1.00 1.00 PROI H +ATOM 4485 HB2 ALA 111 1.496 -2.815 -12.467 1.00 1.00 PROI H +ATOM 4486 HB3 ALA 111 1.072 -2.443 -14.173 1.00 1.00 PROI H +ATOM 4487 C ALA 111 3.073 -3.897 -15.348 1.00 1.00 PROI C +ATOM 4488 O ALA 111 2.488 -4.410 -16.296 1.00 1.00 PROI O +ATOM 4489 N THR 112 4.247 -3.268 -15.512 1.00 1.00 PROI N +ATOM 4490 HN THR 112 4.714 -2.834 -14.737 1.00 1.00 PROI H +ATOM 4491 CA THR 112 4.893 -3.113 -16.805 1.00 1.00 PROI C +ATOM 4492 HA THR 112 4.194 -2.597 -17.451 1.00 1.00 PROI H +ATOM 4493 CB THR 112 6.149 -2.284 -16.703 1.00 1.00 PROI C +ATOM 4494 HB THR 112 6.886 -2.744 -15.999 1.00 1.00 PROI H +ATOM 4495 OG1 THR 112 5.741 -1.024 -16.220 1.00 1.00 PROI O +ATOM 4496 HG1 THR 112 6.343 -0.378 -16.589 1.00 1.00 PROI H +ATOM 4497 CG2 THR 112 6.796 -2.050 -18.075 1.00 1.00 PROI C +ATOM 4498 HG21 THR 112 6.035 -1.670 -18.789 1.00 1.00 PROI H +ATOM 4499 HG22 THR 112 7.231 -2.993 -18.469 1.00 1.00 PROI H +ATOM 4500 HG23 THR 112 7.616 -1.305 -18.003 1.00 1.00 PROI H +ATOM 4501 C THR 112 5.219 -4.428 -17.457 1.00 1.00 PROI C +ATOM 4502 O THR 112 5.022 -4.623 -18.660 1.00 1.00 PROI O +ATOM 4503 N TRP 113 5.698 -5.390 -16.653 1.00 1.00 PROI N +ATOM 4504 HN TRP 113 5.862 -5.194 -15.684 1.00 1.00 PROI H +ATOM 4505 CA TRP 113 5.956 -6.740 -17.096 1.00 1.00 PROI C +ATOM 4506 HA TRP 113 6.661 -6.683 -17.911 1.00 1.00 PROI H +ATOM 4507 CB TRP 113 6.583 -7.552 -15.934 1.00 1.00 PROI C +ATOM 4508 HB1 TRP 113 5.895 -7.524 -15.063 1.00 1.00 PROI H +ATOM 4509 HB2 TRP 113 7.514 -7.036 -15.613 1.00 1.00 PROI H +ATOM 4510 CG TRP 113 6.896 -8.987 -16.225 1.00 1.00 PROI C +ATOM 4511 CD1 TRP 113 7.452 -9.489 -17.374 1.00 1.00 PROI C +ATOM 4512 HD1 TRP 113 7.694 -8.893 -18.237 1.00 1.00 PROI H +ATOM 4513 NE1 TRP 113 7.652 -10.839 -17.248 1.00 1.00 PROI N +ATOM 4514 HE1 TRP 113 8.089 -11.437 -17.890 1.00 1.00 PROI H +ATOM 4515 CE2 TRP 113 7.230 -11.229 -16.013 1.00 1.00 PROI C +ATOM 4516 CD2 TRP 113 6.714 -10.101 -15.342 1.00 1.00 PROI C +ATOM 4517 CE3 TRP 113 6.186 -10.245 -14.056 1.00 1.00 PROI C +ATOM 4518 HE3 TRP 113 5.795 -9.394 -13.518 1.00 1.00 PROI H +ATOM 4519 CZ3 TRP 113 6.152 -11.520 -13.484 1.00 1.00 PROI C +ATOM 4520 HZ3 TRP 113 5.741 -11.650 -12.491 1.00 1.00 PROI H +ATOM 4521 CZ2 TRP 113 7.291 -12.459 -15.393 1.00 1.00 PROI C +ATOM 4522 HZ2 TRP 113 7.785 -13.285 -15.866 1.00 1.00 PROI H +ATOM 4523 CH2 TRP 113 6.676 -12.618 -14.153 1.00 1.00 PROI C +ATOM 4524 HH2 TRP 113 6.643 -13.593 -13.686 1.00 1.00 PROI H +ATOM 4525 C TRP 113 4.716 -7.455 -17.615 1.00 1.00 PROI C +ATOM 4526 O TRP 113 4.693 -7.996 -18.723 1.00 1.00 PROI O +ATOM 4527 N PHE 114 3.615 -7.401 -16.844 1.00 1.00 PROI N +ATOM 4528 HN PHE 114 3.616 -6.960 -15.942 1.00 1.00 PROI H +ATOM 4529 CA PHE 114 2.361 -7.985 -17.256 1.00 1.00 PROI C +ATOM 4530 HA PHE 114 2.551 -9.013 -17.532 1.00 1.00 PROI H +ATOM 4531 CB PHE 114 1.293 -7.908 -16.142 1.00 1.00 PROI C +ATOM 4532 HB1 PHE 114 0.341 -8.338 -16.521 1.00 1.00 PROI H +ATOM 4533 HB2 PHE 114 1.149 -6.847 -15.850 1.00 1.00 PROI H +ATOM 4534 CG PHE 114 1.651 -8.666 -14.897 1.00 1.00 PROI C +ATOM 4535 CD1 PHE 114 2.491 -9.790 -14.924 1.00 1.00 PROI C +ATOM 4536 HD1 PHE 114 2.953 -10.112 -15.843 1.00 1.00 PROI H +ATOM 4537 CE1 PHE 114 2.750 -10.513 -13.759 1.00 1.00 PROI C +ATOM 4538 HE1 PHE 114 3.406 -11.370 -13.797 1.00 1.00 PROI H +ATOM 4539 CZ PHE 114 2.165 -10.126 -12.551 1.00 1.00 PROI C +ATOM 4540 HZ PHE 114 2.372 -10.693 -11.658 1.00 1.00 PROI H +ATOM 4541 CD2 PHE 114 1.066 -8.287 -13.676 1.00 1.00 PROI C +ATOM 4542 HD2 PHE 114 0.397 -7.440 -13.651 1.00 1.00 PROI H +ATOM 4543 CE2 PHE 114 1.318 -9.014 -12.507 1.00 1.00 PROI C +ATOM 4544 HE2 PHE 114 0.862 -8.719 -11.572 1.00 1.00 PROI H +ATOM 4545 C PHE 114 1.785 -7.337 -18.488 1.00 1.00 PROI C +ATOM 4546 O PHE 114 1.257 -8.014 -19.372 1.00 1.00 PROI O +ATOM 4547 N VAL 115 1.875 -5.996 -18.571 1.00 1.00 PROI N +ATOM 4548 HN VAL 115 2.295 -5.466 -17.825 1.00 1.00 PROI H +ATOM 4549 CA VAL 115 1.436 -5.257 -19.737 1.00 1.00 PROI C +ATOM 4550 HA VAL 115 0.395 -5.483 -19.912 1.00 1.00 PROI H +ATOM 4551 CB VAL 115 1.608 -3.747 -19.564 1.00 1.00 PROI C +ATOM 4552 HB VAL 115 2.639 -3.524 -19.197 1.00 1.00 PROI H +ATOM 4553 CG1 VAL 115 1.374 -3.003 -20.896 1.00 1.00 PROI C +ATOM 4554 HG11 VAL 115 0.409 -3.327 -21.344 1.00 1.00 PROI H +ATOM 4555 HG12 VAL 115 2.187 -3.187 -21.627 1.00 1.00 PROI H +ATOM 4556 HG13 VAL 115 1.316 -1.907 -20.717 1.00 1.00 PROI H +ATOM 4557 CG2 VAL 115 0.595 -3.241 -18.522 1.00 1.00 PROI C +ATOM 4558 HG21 VAL 115 0.619 -3.848 -17.595 1.00 1.00 PROI H +ATOM 4559 HG22 VAL 115 -0.435 -3.290 -18.931 1.00 1.00 PROI H +ATOM 4560 HG23 VAL 115 0.823 -2.188 -18.253 1.00 1.00 PROI H +ATOM 4561 C VAL 115 2.190 -5.708 -20.958 1.00 1.00 PROI C +ATOM 4562 O VAL 115 1.604 -6.025 -21.989 1.00 1.00 PROI O +ATOM 4563 N GLY 116 3.527 -5.824 -20.863 1.00 1.00 PROI N +ATOM 4564 HN GLY 116 4.000 -5.605 -20.003 1.00 1.00 PROI H +ATOM 4565 CA GLY 116 4.334 -6.249 -21.978 1.00 1.00 PROI C +ATOM 4566 HA1 GLY 116 5.351 -6.249 -21.629 1.00 1.00 PROI H +ATOM 4567 HA2 GLY 116 4.150 -5.580 -22.807 1.00 1.00 PROI H +ATOM 4568 C GLY 116 4.009 -7.629 -22.445 1.00 1.00 PROI C +ATOM 4569 O GLY 116 3.874 -7.830 -23.650 1.00 1.00 PROI O +ATOM 4570 N ARG 117 3.862 -8.571 -21.500 1.00 1.00 PROI N +ATOM 4571 HN ARG 117 3.925 -8.327 -20.524 1.00 1.00 PROI H +ATOM 4572 CA ARG 117 3.441 -9.929 -21.807 1.00 1.00 PROI C +ATOM 4573 HA ARG 117 4.146 -10.332 -22.522 1.00 1.00 PROI H +ATOM 4574 CB ARG 117 3.484 -10.809 -20.545 1.00 1.00 PROI C +ATOM 4575 HB1 ARG 117 2.641 -11.536 -20.503 1.00 1.00 PROI H +ATOM 4576 HB2 ARG 117 3.366 -10.146 -19.654 1.00 1.00 PROI H +ATOM 4577 CG ARG 117 4.831 -11.552 -20.458 1.00 1.00 PROI C +ATOM 4578 HG1 ARG 117 5.597 -10.769 -20.344 1.00 1.00 PROI H +ATOM 4579 HG2 ARG 117 4.954 -12.211 -21.348 1.00 1.00 PROI H +ATOM 4580 CD ARG 117 4.926 -12.362 -19.208 1.00 1.00 PROI C +ATOM 4581 HD1 ARG 117 4.053 -13.038 -19.404 1.00 1.00 PROI H +ATOM 4582 HD2 ARG 117 4.881 -11.595 -18.397 1.00 1.00 PROI H +ATOM 4583 NE ARG 117 6.123 -13.206 -18.957 1.00 1.00 PROI N +ATOM 4584 HE ARG 117 6.880 -13.074 -19.606 1.00 1.00 PROI H +ATOM 4585 CZ ARG 117 6.430 -14.090 -18.003 1.00 1.00 PROI C +ATOM 4586 NH1 ARG 117 7.526 -14.812 -18.119 1.00 1.00 PROI N +ATOM 4587 HH11 ARG 117 8.219 -14.481 -18.776 1.00 1.00 PROI H +ATOM 4588 HH12 ARG 117 7.844 -15.323 -17.333 1.00 1.00 PROI H +ATOM 4589 NH2 ARG 117 5.768 -14.334 -16.908 1.00 1.00 PROI N +ATOM 4590 HH21 ARG 117 4.938 -13.792 -16.748 1.00 1.00 PROI H +ATOM 4591 HH22 ARG 117 6.068 -14.997 -16.230 1.00 1.00 PROI H +ATOM 4592 C ARG 117 2.078 -10.072 -22.444 1.00 1.00 PROI C +ATOM 4593 O ARG 117 1.851 -10.841 -23.374 1.00 1.00 PROI O +ATOM 4594 N GLU 118 1.092 -9.321 -21.943 1.00 1.00 PROI N +ATOM 4595 HN GLU 118 1.244 -8.673 -21.199 1.00 1.00 PROI H +ATOM 4596 CA GLU 118 -0.242 -9.341 -22.501 1.00 1.00 PROI C +ATOM 4597 HA GLU 118 -0.562 -10.372 -22.550 1.00 1.00 PROI H +ATOM 4598 CB GLU 118 -1.221 -8.536 -21.628 1.00 1.00 PROI C +ATOM 4599 HB1 GLU 118 -0.892 -7.471 -21.631 1.00 1.00 PROI H +ATOM 4600 HB2 GLU 118 -1.143 -8.904 -20.584 1.00 1.00 PROI H +ATOM 4601 CG GLU 118 -2.702 -8.598 -22.089 1.00 1.00 PROI C +ATOM 4602 HG1 GLU 118 -2.790 -8.176 -23.111 1.00 1.00 PROI H +ATOM 4603 HG2 GLU 118 -3.314 -7.976 -21.407 1.00 1.00 PROI H +ATOM 4604 CD GLU 118 -3.348 -9.990 -22.121 1.00 1.00 PROI C +ATOM 4605 OE1 GLU 118 -2.747 -10.979 -21.616 1.00 1.00 PROI O +ATOM 4606 OE2 GLU 118 -4.479 -10.067 -22.687 1.00 1.00 PROI O +ATOM 4607 C GLU 118 -0.289 -8.833 -23.919 1.00 1.00 PROI C +ATOM 4608 O GLU 118 -0.962 -9.403 -24.771 1.00 1.00 PROI O +ATOM 4609 N GLN 119 0.480 -7.773 -24.240 1.00 1.00 PROI N +ATOM 4610 HN GLN 119 1.022 -7.328 -23.529 1.00 1.00 PROI H +ATOM 4611 CA GLN 119 0.582 -7.267 -25.602 1.00 1.00 PROI C +ATOM 4612 HA GLN 119 -0.406 -6.975 -25.933 1.00 1.00 PROI H +ATOM 4613 CB GLN 119 1.556 -6.063 -25.687 1.00 1.00 PROI C +ATOM 4614 HB1 GLN 119 1.692 -5.772 -26.759 1.00 1.00 PROI H +ATOM 4615 HB2 GLN 119 2.548 -6.361 -25.286 1.00 1.00 PROI H +ATOM 4616 CG GLN 119 1.059 -4.804 -24.950 1.00 1.00 PROI C +ATOM 4617 HG1 GLN 119 1.747 -3.956 -25.130 1.00 1.00 PROI H +ATOM 4618 HG2 GLN 119 1.046 -5.004 -23.870 1.00 1.00 PROI H +ATOM 4619 CD GLN 119 -0.348 -4.387 -25.375 1.00 1.00 PROI C +ATOM 4620 OE1 GLN 119 -0.625 -4.018 -26.517 1.00 1.00 PROI O +ATOM 4621 NE2 GLN 119 -1.298 -4.445 -24.416 1.00 1.00 PROI N +ATOM 4622 HE21 GLN 119 -2.227 -4.227 -24.692 1.00 1.00 PROI H +ATOM 4623 HE22 GLN 119 -1.101 -4.845 -23.515 1.00 1.00 PROI H +ATOM 4624 C GLN 119 1.059 -8.330 -26.564 1.00 1.00 PROI C +ATOM 4625 O GLN 119 0.475 -8.547 -27.620 1.00 1.00 PROI O +ATOM 4626 N GLU 120 2.091 -9.089 -26.152 1.00 1.00 PROI N +ATOM 4627 HN GLU 120 2.494 -8.932 -25.256 1.00 1.00 PROI H +ATOM 4628 CA GLU 120 2.621 -10.206 -26.911 1.00 1.00 PROI C +ATOM 4629 HA GLU 120 2.933 -9.838 -27.881 1.00 1.00 PROI H +ATOM 4630 CB GLU 120 3.796 -10.854 -26.161 1.00 1.00 PROI C +ATOM 4631 HB1 GLU 120 4.092 -11.803 -26.672 1.00 1.00 PROI H +ATOM 4632 HB2 GLU 120 3.487 -11.114 -25.125 1.00 1.00 PROI H +ATOM 4633 CG GLU 120 5.026 -9.941 -26.101 1.00 1.00 PROI C +ATOM 4634 HG1 GLU 120 4.767 -8.983 -25.611 1.00 1.00 PROI H +ATOM 4635 HG2 GLU 120 5.370 -9.726 -27.133 1.00 1.00 PROI H +ATOM 4636 CD GLU 120 6.154 -10.605 -25.327 1.00 1.00 PROI C +ATOM 4637 OE1 GLU 120 6.567 -11.748 -25.646 1.00 1.00 PROI O +ATOM 4638 OE2 GLU 120 6.670 -9.916 -24.402 1.00 1.00 PROI O +ATOM 4639 C GLU 120 1.624 -11.308 -27.144 1.00 1.00 PROI C +ATOM 4640 O GLU 120 1.410 -11.770 -28.267 1.00 1.00 PROI O +ATOM 4641 N ARG 121 0.889 -11.686 -26.075 1.00 1.00 PROI N +ATOM 4642 HN ARG 121 1.134 -11.315 -25.171 1.00 1.00 PROI H +ATOM 4643 CA ARG 121 -0.149 -12.692 -26.133 1.00 1.00 PROI C +ATOM 4644 HA ARG 121 0.282 -13.611 -26.508 1.00 1.00 PROI H +ATOM 4645 CB ARG 121 -0.692 -12.900 -24.708 1.00 1.00 PROI C +ATOM 4646 HB1 ARG 121 -1.087 -11.926 -24.336 1.00 1.00 PROI H +ATOM 4647 HB2 ARG 121 0.175 -13.184 -24.073 1.00 1.00 PROI H +ATOM 4648 CG ARG 121 -1.797 -13.954 -24.533 1.00 1.00 PROI C +ATOM 4649 HG1 ARG 121 -1.506 -14.894 -25.046 1.00 1.00 PROI H +ATOM 4650 HG2 ARG 121 -2.732 -13.596 -25.019 1.00 1.00 PROI H +ATOM 4651 CD ARG 121 -2.012 -14.196 -23.038 1.00 1.00 PROI C +ATOM 4652 HD1 ARG 121 -2.162 -13.227 -22.512 1.00 1.00 PROI H +ATOM 4653 HD2 ARG 121 -1.140 -14.666 -22.560 1.00 1.00 PROI H +ATOM 4654 NE ARG 121 -3.159 -15.118 -22.817 1.00 1.00 PROI N +ATOM 4655 HE ARG 121 -2.997 -15.996 -22.369 1.00 1.00 PROI H +ATOM 4656 CZ ARG 121 -4.408 -14.662 -22.884 1.00 1.00 PROI C +ATOM 4657 NH1 ARG 121 -4.676 -13.427 -23.255 1.00 1.00 PROI N +ATOM 4658 HH11 ARG 121 -3.931 -12.815 -23.509 1.00 1.00 PROI H +ATOM 4659 HH12 ARG 121 -5.575 -13.068 -23.376 1.00 1.00 PROI H +ATOM 4660 NH2 ARG 121 -5.401 -15.441 -22.509 1.00 1.00 PROI N +ATOM 4661 HH21 ARG 121 -6.341 -15.092 -22.532 1.00 1.00 PROI H +ATOM 4662 HH22 ARG 121 -5.250 -16.402 -22.399 1.00 1.00 PROI H +ATOM 4663 C ARG 121 -1.282 -12.292 -27.056 1.00 1.00 PROI C +ATOM 4664 O ARG 121 -2.077 -13.116 -27.499 1.00 1.00 PROI O +ATOM 4665 N ARG 122 -1.355 -11.002 -27.416 1.00 1.00 PROI N +ATOM 4666 HN ARG 122 -0.732 -10.325 -27.012 1.00 1.00 PROI H +ATOM 4667 CA ARG 122 -2.316 -10.491 -28.350 1.00 1.00 PROI C +ATOM 4668 HA ARG 122 -3.142 -11.180 -28.467 1.00 1.00 PROI H +ATOM 4669 CB ARG 122 -2.822 -9.162 -27.786 1.00 1.00 PROI C +ATOM 4670 HB1 ARG 122 -3.422 -8.688 -28.550 1.00 1.00 PROI H +ATOM 4671 HB2 ARG 122 -1.993 -8.444 -27.632 1.00 1.00 PROI H +ATOM 4672 CG ARG 122 -3.687 -9.273 -26.526 1.00 1.00 PROI C +ATOM 4673 HG1 ARG 122 -3.055 -9.642 -25.695 1.00 1.00 PROI H +ATOM 4674 HG2 ARG 122 -4.490 -10.024 -26.691 1.00 1.00 PROI H +ATOM 4675 CD ARG 122 -4.275 -7.908 -26.177 1.00 1.00 PROI C +ATOM 4676 HD1 ARG 122 -4.967 -7.577 -26.989 1.00 1.00 PROI H +ATOM 4677 HD2 ARG 122 -3.453 -7.169 -26.043 1.00 1.00 PROI H +ATOM 4678 NE ARG 122 -5.013 -8.037 -24.893 1.00 1.00 PROI N +ATOM 4679 HE ARG 122 -5.009 -8.924 -24.411 1.00 1.00 PROI H +ATOM 4680 CZ ARG 122 -5.760 -7.078 -24.386 1.00 1.00 PROI C +ATOM 4681 NH1 ARG 122 -5.820 -5.883 -24.942 1.00 1.00 PROI N +ATOM 4682 HH11 ARG 122 -6.533 -5.226 -24.681 1.00 1.00 PROI H +ATOM 4683 HH12 ARG 122 -5.263 -5.728 -25.756 1.00 1.00 PROI H +ATOM 4684 NH2 ARG 122 -6.448 -7.313 -23.303 1.00 1.00 PROI N +ATOM 4685 HH21 ARG 122 -6.120 -8.058 -22.718 1.00 1.00 PROI H +ATOM 4686 HH22 ARG 122 -7.178 -6.674 -23.097 1.00 1.00 PROI H +ATOM 4687 C ARG 122 -1.730 -10.279 -29.736 1.00 1.00 PROI C +ATOM 4688 O ARG 122 -2.385 -9.827 -30.666 1.00 1.00 PROI O +ATOM 4689 N GLY 123 -0.457 -10.638 -29.924 1.00 1.00 PROI N +ATOM 4690 HN GLY 123 0.073 -10.984 -29.143 1.00 1.00 PROI H +ATOM 4691 CA GLY 123 0.215 -10.544 -31.202 1.00 1.00 PROI C +ATOM 4692 HA1 GLY 123 -0.513 -10.691 -31.982 1.00 1.00 PROI H +ATOM 4693 HA2 GLY 123 0.994 -11.291 -31.195 1.00 1.00 PROI H +ATOM 4694 C GLY 123 0.859 -9.221 -31.495 1.00 1.00 PROI C +ATOM 4695 O GLY 123 1.403 -9.059 -32.595 1.00 1.00 PROI O +ATOM 4696 N HSE 124 0.813 -8.281 -30.530 1.00 1.00 PROI N +ATOM 4697 HN HSE 124 0.352 -8.442 -29.654 1.00 1.00 PROI H +ATOM 4698 CA HSE 124 1.424 -6.978 -30.666 1.00 1.00 PROI C +ATOM 4699 HA HSE 124 1.443 -6.714 -31.714 1.00 1.00 PROI H +ATOM 4700 CB HSE 124 0.605 -5.890 -29.918 1.00 1.00 PROI C +ATOM 4701 HB1 HSE 124 1.100 -4.908 -30.071 1.00 1.00 PROI H +ATOM 4702 HB2 HSE 124 0.626 -6.113 -28.832 1.00 1.00 PROI H +ATOM 4703 ND1 HSE 124 -1.837 -6.493 -29.742 1.00 1.00 PROI N +ATOM 4704 CG HSE 124 -0.835 -5.775 -30.377 1.00 1.00 PROI C +ATOM 4705 CE1 HSE 124 -2.959 -6.128 -30.322 1.00 1.00 PROI C +ATOM 4706 HE1 HSE 124 -3.950 -6.465 -30.031 1.00 1.00 PROI H +ATOM 4707 NE2 HSE 124 -2.750 -5.208 -31.285 1.00 1.00 PROI N +ATOM 4708 HE2 HSE 124 -3.481 -4.747 -31.788 1.00 1.00 PROI H +ATOM 4709 CD2 HSE 124 -1.390 -4.967 -31.323 1.00 1.00 PROI C +ATOM 4710 HD2 HSE 124 -0.913 -4.267 -31.991 1.00 1.00 PROI H +ATOM 4711 C HSE 124 2.900 -6.967 -30.174 1.00 1.00 PROI C +ATOM 4712 OT1 HSE 124 3.429 -7.993 -29.659 1.00 1.00 PROI O +ATOM 4713 OT2 HSE 124 3.566 -5.914 -30.373 1.00 1.00 PROI O +TER +ATOM 4714 N SER 22 -19.203 4.642 -19.583 1.00 1.00 PROL N +ATOM 4715 HT1 SER 22 -19.006 4.670 -20.616 1.00 1.00 PROL H +ATOM 4716 HT2 SER 22 -19.565 5.612 -19.380 1.00 1.00 PROL H +ATOM 4717 HT3 SER 22 -19.992 3.998 -19.409 1.00 1.00 PROL H +ATOM 4718 CA SER 22 -18.039 4.491 -18.676 1.00 1.00 PROL C +ATOM 4719 HA SER 22 -17.446 5.204 -19.251 1.00 1.00 PROL H +ATOM 4720 CB SER 22 -18.334 4.576 -17.026 1.00 1.00 PROL C +ATOM 4721 HB1 SER 22 -19.002 3.788 -16.697 1.00 1.00 PROL H +ATOM 4722 HB2 SER 22 -19.047 5.344 -16.686 1.00 1.00 PROL H +ATOM 4723 OG SER 22 -17.230 4.972 -16.172 1.00 1.00 PROL O +ATOM 4724 HG1 SER 22 -17.039 5.926 -16.148 1.00 1.00 PROL H +ATOM 4725 C SER 22 -17.050 3.574 -18.863 1.00 1.00 PROL C +ATOM 4726 O SER 22 -17.401 2.417 -18.921 1.00 1.00 PROL O +ATOM 4727 N ALA 23 -15.771 4.052 -18.940 1.00 1.00 PROL N +ATOM 4728 HN ALA 23 -15.429 4.994 -18.838 1.00 1.00 PROL H +ATOM 4729 CA ALA 23 -14.747 3.098 -19.049 1.00 1.00 PROL C +ATOM 4730 HA ALA 23 -14.991 2.516 -19.925 1.00 1.00 PROL H +ATOM 4731 CB ALA 23 -13.378 3.737 -19.207 1.00 1.00 PROL C +ATOM 4732 HB1 ALA 23 -13.098 4.321 -18.304 1.00 1.00 PROL H +ATOM 4733 HB2 ALA 23 -13.348 4.397 -20.096 1.00 1.00 PROL H +ATOM 4734 HB3 ALA 23 -12.621 2.935 -19.347 1.00 1.00 PROL H +ATOM 4735 C ALA 23 -14.771 2.190 -17.856 1.00 1.00 PROL C +ATOM 4736 O ALA 23 -15.215 2.562 -16.768 1.00 1.00 PROL O +ATOM 4737 N LEU 24 -14.376 0.954 -18.091 1.00 1.00 PROL N +ATOM 4738 HN LEU 24 -14.079 0.680 -19.002 1.00 1.00 PROL H +ATOM 4739 CA LEU 24 -14.463 -0.040 -17.077 1.00 1.00 PROL C +ATOM 4740 HA LEU 24 -15.499 -0.227 -16.841 1.00 1.00 PROL H +ATOM 4741 CB LEU 24 -13.824 -1.303 -17.617 1.00 1.00 PROL C +ATOM 4742 HB1 LEU 24 -12.846 -1.049 -18.089 1.00 1.00 PROL H +ATOM 4743 HB2 LEU 24 -14.447 -1.741 -18.433 1.00 1.00 PROL H +ATOM 4744 CG LEU 24 -13.619 -2.301 -16.474 1.00 1.00 PROL C +ATOM 4745 HG LEU 24 -12.969 -1.965 -15.638 1.00 1.00 PROL H +ATOM 4746 CD1 LEU 24 -14.964 -2.880 -16.000 1.00 1.00 PROL C +ATOM 4747 HD11 LEU 24 -15.341 -3.711 -16.624 1.00 1.00 PROL H +ATOM 4748 HD12 LEU 24 -15.757 -2.115 -16.087 1.00 1.00 PROL H +ATOM 4749 HD13 LEU 24 -14.867 -3.225 -14.953 1.00 1.00 PROL H +ATOM 4750 CD2 LEU 24 -12.794 -3.311 -17.065 1.00 1.00 PROL C +ATOM 4751 HD21 LEU 24 -12.007 -2.913 -17.743 1.00 1.00 PROL H +ATOM 4752 HD22 LEU 24 -13.606 -3.716 -17.705 1.00 1.00 PROL H +ATOM 4753 HD23 LEU 24 -12.363 -4.091 -16.403 1.00 1.00 PROL H +ATOM 4754 C LEU 24 -13.757 0.290 -15.777 1.00 1.00 PROL C +ATOM 4755 O LEU 24 -14.299 0.070 -14.698 1.00 1.00 PROL O +ATOM 4756 N HSE 25 -12.510 0.784 -15.852 1.00 1.00 PROL N +ATOM 4757 HN HSE 25 -12.077 0.897 -16.743 1.00 1.00 PROL H +ATOM 4758 CA HSE 25 -11.729 1.085 -14.667 1.00 1.00 PROL C +ATOM 4759 HA HSE 25 -11.655 0.178 -14.079 1.00 1.00 PROL H +ATOM 4760 CB HSE 25 -10.311 1.556 -15.041 1.00 1.00 PROL C +ATOM 4761 HB1 HSE 25 -9.791 0.672 -15.449 1.00 1.00 PROL H +ATOM 4762 HB2 HSE 25 -9.757 1.878 -14.138 1.00 1.00 PROL H +ATOM 4763 ND1 HSE 25 -10.231 3.952 -15.739 1.00 1.00 PROL N +ATOM 4764 CG HSE 25 -10.276 2.628 -16.099 1.00 1.00 PROL C +ATOM 4765 CE1 HSE 25 -10.140 4.633 -16.866 1.00 1.00 PROL C +ATOM 4766 HE1 HSE 25 -10.078 5.721 -16.953 1.00 1.00 PROL H +ATOM 4767 NE2 HSE 25 -10.117 3.810 -17.933 1.00 1.00 PROL N +ATOM 4768 HE2 HSE 25 -10.109 4.074 -18.898 1.00 1.00 PROL H +ATOM 4769 CD2 HSE 25 -10.190 2.530 -17.447 1.00 1.00 PROL C +ATOM 4770 HD2 HSE 25 -10.172 1.696 -18.106 1.00 1.00 PROL H +ATOM 4771 C HSE 25 -12.376 2.085 -13.740 1.00 1.00 PROL C +ATOM 4772 O HSE 25 -12.256 1.991 -12.523 1.00 1.00 PROL O +ATOM 4773 N TRP 26 -13.113 3.057 -14.292 1.00 1.00 PROL N +ATOM 4774 HN TRP 26 -13.235 3.109 -15.281 1.00 1.00 PROL H +ATOM 4775 CA TRP 26 -13.880 3.979 -13.490 1.00 1.00 PROL C +ATOM 4776 HA TRP 26 -13.259 4.286 -12.674 1.00 1.00 PROL H +ATOM 4777 CB TRP 26 -14.312 5.200 -14.328 1.00 1.00 PROL C +ATOM 4778 HB1 TRP 26 -14.944 5.869 -13.705 1.00 1.00 PROL H +ATOM 4779 HB2 TRP 26 -14.920 4.823 -15.178 1.00 1.00 PROL H +ATOM 4780 CG TRP 26 -13.172 6.006 -14.864 1.00 1.00 PROL C +ATOM 4781 CD1 TRP 26 -13.071 6.525 -16.132 1.00 1.00 PROL C +ATOM 4782 HD1 TRP 26 -13.796 6.333 -16.906 1.00 1.00 PROL H +ATOM 4783 NE1 TRP 26 -11.910 7.262 -16.245 1.00 1.00 PROL N +ATOM 4784 HE1 TRP 26 -11.491 7.657 -17.038 1.00 1.00 PROL H +ATOM 4785 CE2 TRP 26 -11.221 7.182 -15.067 1.00 1.00 PROL C +ATOM 4786 CD2 TRP 26 -11.981 6.404 -14.161 1.00 1.00 PROL C +ATOM 4787 CE3 TRP 26 -11.500 6.202 -12.860 1.00 1.00 PROL C +ATOM 4788 HE3 TRP 26 -12.033 5.642 -12.113 1.00 1.00 PROL H +ATOM 4789 CZ3 TRP 26 -10.268 6.746 -12.506 1.00 1.00 PROL C +ATOM 4790 HZ3 TRP 26 -9.887 6.578 -11.507 1.00 1.00 PROL H +ATOM 4791 CZ2 TRP 26 -10.009 7.736 -14.702 1.00 1.00 PROL C +ATOM 4792 HZ2 TRP 26 -9.436 8.334 -15.390 1.00 1.00 PROL H +ATOM 4793 CH2 TRP 26 -9.533 7.501 -13.409 1.00 1.00 PROL C +ATOM 4794 HH2 TRP 26 -8.584 7.919 -13.107 1.00 1.00 PROL H +ATOM 4795 C TRP 26 -15.077 3.361 -12.816 1.00 1.00 PROL C +ATOM 4796 O TRP 26 -15.354 3.580 -11.634 1.00 1.00 PROL O +ATOM 4797 N ARG 27 -15.810 2.528 -13.570 1.00 1.00 PROL N +ATOM 4798 HN ARG 27 -15.540 2.335 -14.513 1.00 1.00 PROL H +ATOM 4799 CA ARG 27 -16.945 1.812 -13.043 1.00 1.00 PROL C +ATOM 4800 HA ARG 27 -17.618 2.536 -12.602 1.00 1.00 PROL H +ATOM 4801 CB ARG 27 -17.669 1.029 -14.145 1.00 1.00 PROL C +ATOM 4802 HB1 ARG 27 -18.506 0.468 -13.673 1.00 1.00 PROL H +ATOM 4803 HB2 ARG 27 -16.975 0.297 -14.620 1.00 1.00 PROL H +ATOM 4804 CG ARG 27 -18.217 1.942 -15.243 1.00 1.00 PROL C +ATOM 4805 HG1 ARG 27 -17.368 2.410 -15.780 1.00 1.00 PROL H +ATOM 4806 HG2 ARG 27 -18.823 2.763 -14.796 1.00 1.00 PROL H +ATOM 4807 CD ARG 27 -19.003 1.198 -16.293 1.00 1.00 PROL C +ATOM 4808 HD1 ARG 27 -18.409 0.365 -16.739 1.00 1.00 PROL H +ATOM 4809 HD2 ARG 27 -19.379 1.857 -17.098 1.00 1.00 PROL H +ATOM 4810 NE ARG 27 -20.165 0.674 -15.552 1.00 1.00 PROL N +ATOM 4811 HE ARG 27 -20.106 0.644 -14.561 1.00 1.00 PROL H +ATOM 4812 CZ ARG 27 -20.900 -0.238 -16.111 1.00 1.00 PROL C +ATOM 4813 NH1 ARG 27 -20.914 -0.426 -17.414 1.00 1.00 PROL N +ATOM 4814 HH11 ARG 27 -21.649 -0.971 -17.805 1.00 1.00 PROL H +ATOM 4815 HH12 ARG 27 -20.469 0.258 -17.974 1.00 1.00 PROL H +ATOM 4816 NH2 ARG 27 -21.660 -0.906 -15.298 1.00 1.00 PROL N +ATOM 4817 HH21 ARG 27 -21.927 -0.479 -14.442 1.00 1.00 PROL H +ATOM 4818 HH22 ARG 27 -22.397 -1.339 -15.806 1.00 1.00 PROL H +ATOM 4819 C ARG 27 -16.567 0.838 -11.962 1.00 1.00 PROL C +ATOM 4820 O ARG 27 -17.193 0.775 -10.908 1.00 1.00 PROL O +ATOM 4821 N ALA 28 -15.482 0.078 -12.190 1.00 1.00 PROL N +ATOM 4822 HN ALA 28 -14.993 0.155 -13.067 1.00 1.00 PROL H +ATOM 4823 CA ALA 28 -14.926 -0.842 -11.234 1.00 1.00 PROL C +ATOM 4824 HA ALA 28 -15.713 -1.526 -10.950 1.00 1.00 PROL H +ATOM 4825 CB ALA 28 -13.761 -1.626 -11.864 1.00 1.00 PROL C +ATOM 4826 HB1 ALA 28 -12.935 -0.942 -12.157 1.00 1.00 PROL H +ATOM 4827 HB2 ALA 28 -14.101 -2.168 -12.772 1.00 1.00 PROL H +ATOM 4828 HB3 ALA 28 -13.367 -2.372 -11.142 1.00 1.00 PROL H +ATOM 4829 C ALA 28 -14.454 -0.127 -9.977 1.00 1.00 PROL C +ATOM 4830 O ALA 28 -14.605 -0.601 -8.857 1.00 1.00 PROL O +ATOM 4831 N ALA 29 -13.859 1.070 -10.120 1.00 1.00 PROL N +ATOM 4832 HN ALA 29 -13.705 1.466 -11.023 1.00 1.00 PROL H +ATOM 4833 CA ALA 29 -13.444 1.856 -8.983 1.00 1.00 PROL C +ATOM 4834 HA ALA 29 -12.822 1.254 -8.345 1.00 1.00 PROL H +ATOM 4835 CB ALA 29 -12.686 3.099 -9.455 1.00 1.00 PROL C +ATOM 4836 HB1 ALA 29 -13.341 3.743 -10.080 1.00 1.00 PROL H +ATOM 4837 HB2 ALA 29 -11.809 2.794 -10.062 1.00 1.00 PROL H +ATOM 4838 HB3 ALA 29 -12.334 3.689 -8.581 1.00 1.00 PROL H +ATOM 4839 C ALA 29 -14.591 2.293 -8.128 1.00 1.00 PROL C +ATOM 4840 O ALA 29 -14.586 2.161 -6.900 1.00 1.00 PROL O +ATOM 4841 N GLY 30 -15.659 2.776 -8.785 1.00 1.00 PROL N +ATOM 4842 HN GLY 30 -15.660 2.838 -9.788 1.00 1.00 PROL H +ATOM 4843 CA GLY 30 -16.841 3.192 -8.074 1.00 1.00 PROL C +ATOM 4844 HA1 GLY 30 -17.559 3.504 -8.812 1.00 1.00 PROL H +ATOM 4845 HA2 GLY 30 -16.599 3.949 -7.350 1.00 1.00 PROL H +ATOM 4846 C GLY 30 -17.430 2.058 -7.335 1.00 1.00 PROL C +ATOM 4847 O GLY 30 -17.769 2.125 -6.159 1.00 1.00 PROL O +ATOM 4848 N ALA 31 -17.607 0.965 -8.031 1.00 1.00 PROL N +ATOM 4849 HN ALA 31 -17.357 0.853 -8.997 1.00 1.00 PROL H +ATOM 4850 CA ALA 31 -18.231 -0.134 -7.442 1.00 1.00 PROL C +ATOM 4851 HA ALA 31 -19.230 0.097 -7.102 1.00 1.00 PROL H +ATOM 4852 CB ALA 31 -18.428 -0.978 -8.641 1.00 1.00 PROL C +ATOM 4853 HB1 ALA 31 -17.476 -1.346 -9.068 1.00 1.00 PROL H +ATOM 4854 HB2 ALA 31 -18.965 -0.565 -9.504 1.00 1.00 PROL H +ATOM 4855 HB3 ALA 31 -19.126 -1.706 -8.220 1.00 1.00 PROL H +ATOM 4856 C ALA 31 -17.462 -0.720 -6.243 1.00 1.00 PROL C +ATOM 4857 O ALA 31 -18.052 -1.204 -5.282 1.00 1.00 PROL O +ATOM 4858 N ALA 32 -16.114 -0.651 -6.271 1.00 1.00 PROL N +ATOM 4859 HN ALA 32 -15.666 -0.379 -7.126 1.00 1.00 PROL H +ATOM 4860 CA ALA 32 -15.209 -1.088 -5.227 1.00 1.00 PROL C +ATOM 4861 HA ALA 32 -15.473 -2.050 -4.864 1.00 1.00 PROL H +ATOM 4862 CB ALA 32 -13.744 -1.073 -5.706 1.00 1.00 PROL C +ATOM 4863 HB1 ALA 32 -13.449 -0.050 -6.014 1.00 1.00 PROL H +ATOM 4864 HB2 ALA 32 -13.616 -1.749 -6.579 1.00 1.00 PROL H +ATOM 4865 HB3 ALA 32 -13.068 -1.427 -4.897 1.00 1.00 PROL H +ATOM 4866 C ALA 32 -15.404 -0.292 -4.007 1.00 1.00 PROL C +ATOM 4867 O ALA 32 -15.430 -0.798 -2.891 1.00 1.00 PROL O +ATOM 4868 N THR 33 -15.631 0.998 -4.217 1.00 1.00 PROL N +ATOM 4869 HN THR 33 -15.705 1.310 -5.163 1.00 1.00 PROL H +ATOM 4870 CA THR 33 -15.934 1.913 -3.146 1.00 1.00 PROL C +ATOM 4871 HA THR 33 -15.144 1.846 -2.415 1.00 1.00 PROL H +ATOM 4872 CB THR 33 -16.092 3.322 -3.662 1.00 1.00 PROL C +ATOM 4873 HB THR 33 -16.934 3.415 -4.384 1.00 1.00 PROL H +ATOM 4874 OG1 THR 33 -14.896 3.713 -4.320 1.00 1.00 PROL O +ATOM 4875 HG1 THR 33 -14.778 3.110 -5.070 1.00 1.00 PROL H +ATOM 4876 CG2 THR 33 -16.348 4.281 -2.493 1.00 1.00 PROL C +ATOM 4877 HG21 THR 33 -15.595 4.114 -1.695 1.00 1.00 PROL H +ATOM 4878 HG22 THR 33 -17.364 4.130 -2.067 1.00 1.00 PROL H +ATOM 4879 HG23 THR 33 -16.273 5.329 -2.848 1.00 1.00 PROL H +ATOM 4880 C THR 33 -17.203 1.543 -2.464 1.00 1.00 PROL C +ATOM 4881 O THR 33 -17.306 1.459 -1.241 1.00 1.00 PROL O +ATOM 4882 N VAL 34 -18.213 1.246 -3.289 1.00 1.00 PROL N +ATOM 4883 HN VAL 34 -18.144 1.336 -4.280 1.00 1.00 PROL H +ATOM 4884 CA VAL 34 -19.481 0.833 -2.843 1.00 1.00 PROL C +ATOM 4885 HA VAL 34 -19.752 1.628 -2.175 1.00 1.00 PROL H +ATOM 4886 CB VAL 34 -20.390 0.812 -4.085 1.00 1.00 PROL C +ATOM 4887 HB VAL 34 -20.125 0.006 -4.803 1.00 1.00 PROL H +ATOM 4888 CG1 VAL 34 -21.813 0.725 -3.750 1.00 1.00 PROL C +ATOM 4889 HG11 VAL 34 -21.919 1.361 -2.851 1.00 1.00 PROL H +ATOM 4890 HG12 VAL 34 -21.867 -0.325 -3.757 1.00 1.00 PROL H +ATOM 4891 HG13 VAL 34 -22.690 0.862 -4.394 1.00 1.00 PROL H +ATOM 4892 CG2 VAL 34 -20.620 2.167 -4.651 1.00 1.00 PROL C +ATOM 4893 HG21 VAL 34 -19.718 2.576 -5.105 1.00 1.00 PROL H +ATOM 4894 HG22 VAL 34 -20.996 2.856 -3.857 1.00 1.00 PROL H +ATOM 4895 HG23 VAL 34 -21.445 2.088 -5.404 1.00 1.00 PROL H +ATOM 4896 C VAL 34 -19.350 -0.508 -2.084 1.00 1.00 PROL C +ATOM 4897 O VAL 34 -19.709 -0.785 -0.939 1.00 1.00 PROL O +ATOM 4898 N LEU 35 -18.672 -1.435 -2.643 1.00 1.00 PROL N +ATOM 4899 HN LEU 35 -18.263 -1.354 -3.553 1.00 1.00 PROL H +ATOM 4900 CA LEU 35 -18.527 -2.639 -1.939 1.00 1.00 PROL C +ATOM 4901 HA LEU 35 -19.529 -3.010 -1.706 1.00 1.00 PROL H +ATOM 4902 CB LEU 35 -17.813 -3.455 -3.007 1.00 1.00 PROL C +ATOM 4903 HB1 LEU 35 -16.905 -2.871 -3.250 1.00 1.00 PROL H +ATOM 4904 HB2 LEU 35 -18.460 -3.585 -3.899 1.00 1.00 PROL H +ATOM 4905 CG LEU 35 -17.369 -4.774 -2.488 1.00 1.00 PROL C +ATOM 4906 HG LEU 35 -16.794 -4.584 -1.571 1.00 1.00 PROL H +ATOM 4907 CD1 LEU 35 -18.397 -5.277 -1.968 1.00 1.00 PROL C +ATOM 4908 HD11 LEU 35 -19.120 -5.271 -2.847 1.00 1.00 PROL H +ATOM 4909 HD12 LEU 35 -18.830 -4.687 -1.185 1.00 1.00 PROL H +ATOM 4910 HD13 LEU 35 -18.171 -6.248 -1.460 1.00 1.00 PROL H +ATOM 4911 CD2 LEU 35 -17.329 -6.063 -3.338 1.00 1.00 PROL C +ATOM 4912 HD21 LEU 35 -16.360 -6.179 -3.276 1.00 1.00 PROL H +ATOM 4913 HD22 LEU 35 -17.732 -5.998 -4.345 1.00 1.00 PROL H +ATOM 4914 HD23 LEU 35 -17.328 -7.112 -2.973 1.00 1.00 PROL H +ATOM 4915 C LEU 35 -17.766 -2.545 -0.587 1.00 1.00 PROL C +ATOM 4916 O LEU 35 -18.112 -3.161 0.423 1.00 1.00 PROL O +ATOM 4917 N LEU 36 -16.743 -1.700 -0.548 1.00 1.00 PROL N +ATOM 4918 HN LEU 36 -16.481 -1.189 -1.369 1.00 1.00 PROL H +ATOM 4919 CA LEU 36 -16.010 -1.452 0.655 1.00 1.00 PROL C +ATOM 4920 HA LEU 36 -15.629 -2.404 0.997 1.00 1.00 PROL H +ATOM 4921 CB LEU 36 -14.858 -0.481 0.366 1.00 1.00 PROL C +ATOM 4922 HB1 LEU 36 -15.262 0.475 -0.034 1.00 1.00 PROL H +ATOM 4923 HB2 LEU 36 -14.227 -0.936 -0.431 1.00 1.00 PROL H +ATOM 4924 CG LEU 36 -13.974 -0.183 1.586 1.00 1.00 PROL C +ATOM 4925 HG LEU 36 -14.585 0.313 2.380 1.00 1.00 PROL H +ATOM 4926 CD1 LEU 36 -13.386 -1.477 2.169 1.00 1.00 PROL C +ATOM 4927 HD11 LEU 36 -12.910 -2.066 1.356 1.00 1.00 PROL H +ATOM 4928 HD12 LEU 36 -14.181 -2.095 2.638 1.00 1.00 PROL H +ATOM 4929 HD13 LEU 36 -12.625 -1.242 2.940 1.00 1.00 PROL H +ATOM 4930 CD2 LEU 36 -12.863 0.789 1.179 1.00 1.00 PROL C +ATOM 4931 HD21 LEU 36 -13.307 1.731 0.790 1.00 1.00 PROL H +ATOM 4932 HD22 LEU 36 -12.234 0.335 0.384 1.00 1.00 PROL H +ATOM 4933 HD23 LEU 36 -12.224 1.027 2.055 1.00 1.00 PROL H +ATOM 4934 C LEU 36 -16.863 -0.898 1.770 1.00 1.00 PROL C +ATOM 4935 O LEU 36 -16.829 -1.399 2.888 1.00 1.00 PROL O +ATOM 4936 N VAL 37 -17.730 0.091 1.488 1.00 1.00 PROL N +ATOM 4937 HN VAL 37 -17.811 0.459 0.559 1.00 1.00 PROL H +ATOM 4938 CA VAL 37 -18.609 0.622 2.518 1.00 1.00 PROL C +ATOM 4939 HA VAL 37 -18.009 0.986 3.335 1.00 1.00 PROL H +ATOM 4940 CB VAL 37 -19.444 1.764 2.014 1.00 1.00 PROL C +ATOM 4941 HB VAL 37 -19.911 1.289 1.158 1.00 1.00 PROL H +ATOM 4942 CG1 VAL 37 -20.523 2.239 3.009 1.00 1.00 PROL C +ATOM 4943 HG11 VAL 37 -20.043 2.476 3.981 1.00 1.00 PROL H +ATOM 4944 HG12 VAL 37 -21.305 1.465 3.168 1.00 1.00 PROL H +ATOM 4945 HG13 VAL 37 -21.030 3.152 2.628 1.00 1.00 PROL H +ATOM 4946 CG2 VAL 37 -18.591 2.948 1.527 1.00 1.00 PROL C +ATOM 4947 HG21 VAL 37 -17.905 2.644 0.714 1.00 1.00 PROL H +ATOM 4948 HG22 VAL 37 -18.010 3.373 2.367 1.00 1.00 PROL H +ATOM 4949 HG23 VAL 37 -19.253 3.747 1.122 1.00 1.00 PROL H +ATOM 4950 C VAL 37 -19.540 -0.455 3.049 1.00 1.00 PROL C +ATOM 4951 O VAL 37 -19.816 -0.525 4.241 1.00 1.00 PROL O +ATOM 4952 N ILE 38 -20.026 -1.367 2.184 1.00 1.00 PROL N +ATOM 4953 HN ILE 38 -19.760 -1.350 1.215 1.00 1.00 PROL H +ATOM 4954 CA ILE 38 -20.830 -2.486 2.655 1.00 1.00 PROL C +ATOM 4955 HA ILE 38 -21.674 -2.080 3.193 1.00 1.00 PROL H +ATOM 4956 CB ILE 38 -21.338 -3.368 1.551 1.00 1.00 PROL C +ATOM 4957 HB ILE 38 -20.521 -3.597 0.835 1.00 1.00 PROL H +ATOM 4958 CG2 ILE 38 -22.095 -4.613 2.038 1.00 1.00 PROL C +ATOM 4959 HG21 ILE 38 -22.989 -4.272 2.603 1.00 1.00 PROL H +ATOM 4960 HG22 ILE 38 -21.454 -5.278 2.631 1.00 1.00 PROL H +ATOM 4961 HG23 ILE 38 -22.449 -5.264 1.214 1.00 1.00 PROL H +ATOM 4962 CG1 ILE 38 -22.348 -2.607 0.801 1.00 1.00 PROL C +ATOM 4963 HG11 ILE 38 -21.790 -1.718 0.465 1.00 1.00 PROL H +ATOM 4964 HG12 ILE 38 -23.143 -2.168 1.402 1.00 1.00 PROL H +ATOM 4965 CD ILE 38 -22.943 -3.515 -0.275 1.00 1.00 PROL C +ATOM 4966 HD1 ILE 38 -23.603 -4.351 -0.036 1.00 1.00 PROL H +ATOM 4967 HD2 ILE 38 -22.172 -3.791 -1.041 1.00 1.00 PROL H +ATOM 4968 HD3 ILE 38 -23.711 -2.892 -0.702 1.00 1.00 PROL H +ATOM 4969 C ILE 38 -20.088 -3.390 3.581 1.00 1.00 PROL C +ATOM 4970 O ILE 38 -20.602 -3.797 4.624 1.00 1.00 PROL O +ATOM 4971 N VAL 39 -18.835 -3.711 3.218 1.00 1.00 PROL N +ATOM 4972 HN VAL 39 -18.451 -3.365 2.358 1.00 1.00 PROL H +ATOM 4973 CA VAL 39 -17.969 -4.526 4.038 1.00 1.00 PROL C +ATOM 4974 HA VAL 39 -18.502 -5.443 4.253 1.00 1.00 PROL H +ATOM 4975 CB VAL 39 -16.650 -4.861 3.364 1.00 1.00 PROL C +ATOM 4976 HB VAL 39 -16.151 -3.928 3.010 1.00 1.00 PROL H +ATOM 4977 CG1 VAL 39 -15.695 -5.614 4.314 1.00 1.00 PROL C +ATOM 4978 HG11 VAL 39 -16.224 -6.471 4.783 1.00 1.00 PROL H +ATOM 4979 HG12 VAL 39 -15.315 -4.947 5.115 1.00 1.00 PROL H +ATOM 4980 HG13 VAL 39 -14.824 -6.011 3.753 1.00 1.00 PROL H +ATOM 4981 CG2 VAL 39 -16.942 -5.755 2.161 1.00 1.00 PROL C +ATOM 4982 HG21 VAL 39 -17.576 -5.234 1.416 1.00 1.00 PROL H +ATOM 4983 HG22 VAL 39 -17.442 -6.700 2.456 1.00 1.00 PROL H +ATOM 4984 HG23 VAL 39 -15.971 -6.013 1.694 1.00 1.00 PROL H +ATOM 4985 C VAL 39 -17.695 -3.879 5.362 1.00 1.00 PROL C +ATOM 4986 O VAL 39 -17.678 -4.554 6.386 1.00 1.00 PROL O +ATOM 4987 N LEU 40 -17.483 -2.549 5.392 1.00 1.00 PROL N +ATOM 4988 HN LEU 40 -17.499 -2.012 4.542 1.00 1.00 PROL H +ATOM 4989 CA LEU 40 -17.236 -1.838 6.631 1.00 1.00 PROL C +ATOM 4990 HA LEU 40 -16.402 -2.306 7.132 1.00 1.00 PROL H +ATOM 4991 CB LEU 40 -16.931 -0.345 6.374 1.00 1.00 PROL C +ATOM 4992 HB1 LEU 40 -16.828 0.184 7.351 1.00 1.00 PROL H +ATOM 4993 HB2 LEU 40 -17.783 0.109 5.821 1.00 1.00 PROL H +ATOM 4994 CG LEU 40 -15.641 -0.049 5.589 1.00 1.00 PROL C +ATOM 4995 HG LEU 40 -15.637 -0.610 4.635 1.00 1.00 PROL H +ATOM 4996 CD1 LEU 40 -15.584 1.447 5.261 1.00 1.00 PROL C +ATOM 4997 HD11 LEU 40 -15.579 2.028 6.206 1.00 1.00 PROL H +ATOM 4998 HD12 LEU 40 -16.473 1.756 4.674 1.00 1.00 PROL H +ATOM 4999 HD13 LEU 40 -14.667 1.691 4.685 1.00 1.00 PROL H +ATOM 5000 CD2 LEU 40 -14.392 -0.492 6.354 1.00 1.00 PROL C +ATOM 5001 HD21 LEU 40 -14.418 -1.585 6.543 1.00 1.00 PROL H +ATOM 5002 HD22 LEU 40 -14.339 0.039 7.325 1.00 1.00 PROL H +ATOM 5003 HD23 LEU 40 -13.482 -0.261 5.762 1.00 1.00 PROL H +ATOM 5004 C LEU 40 -18.399 -1.924 7.594 1.00 1.00 PROL C +ATOM 5005 O LEU 40 -18.248 -2.210 8.780 1.00 1.00 PROL O +ATOM 5006 N LEU 41 -19.616 -1.717 7.091 1.00 1.00 PROL N +ATOM 5007 HN LEU 41 -19.734 -1.474 6.126 1.00 1.00 PROL H +ATOM 5008 CA LEU 41 -20.801 -1.828 7.897 1.00 1.00 PROL C +ATOM 5009 HA LEU 41 -20.696 -1.195 8.765 1.00 1.00 PROL H +ATOM 5010 CB LEU 41 -21.955 -1.313 7.099 1.00 1.00 PROL C +ATOM 5011 HB1 LEU 41 -22.904 -1.386 7.693 1.00 1.00 PROL H +ATOM 5012 HB2 LEU 41 -22.125 -1.914 6.170 1.00 1.00 PROL H +ATOM 5013 CG LEU 41 -21.644 0.153 6.727 1.00 1.00 PROL C +ATOM 5014 HG LEU 41 -20.720 0.313 6.147 1.00 1.00 PROL H +ATOM 5015 CD1 LEU 41 -22.660 0.524 5.804 1.00 1.00 PROL C +ATOM 5016 HD11 LEU 41 -23.461 -0.041 6.310 1.00 1.00 PROL H +ATOM 5017 HD12 LEU 41 -22.527 0.058 4.805 1.00 1.00 PROL H +ATOM 5018 HD13 LEU 41 -22.969 1.589 5.735 1.00 1.00 PROL H +ATOM 5019 CD2 LEU 41 -21.774 1.134 7.869 1.00 1.00 PROL C +ATOM 5020 HD21 LEU 41 -20.881 1.009 8.504 1.00 1.00 PROL H +ATOM 5021 HD22 LEU 41 -22.704 0.953 8.453 1.00 1.00 PROL H +ATOM 5022 HD23 LEU 41 -21.817 2.171 7.464 1.00 1.00 PROL H +ATOM 5023 C LEU 41 -21.123 -3.208 8.371 1.00 1.00 PROL C +ATOM 5024 O LEU 41 -21.412 -3.431 9.548 1.00 1.00 PROL O +ATOM 5025 N ALA 42 -21.047 -4.192 7.458 1.00 1.00 PROL N +ATOM 5026 HN ALA 42 -20.815 -3.994 6.498 1.00 1.00 PROL H +ATOM 5027 CA ALA 42 -21.241 -5.575 7.812 1.00 1.00 PROL C +ATOM 5028 HA ALA 42 -22.194 -5.656 8.318 1.00 1.00 PROL H +ATOM 5029 CB ALA 42 -21.240 -6.455 6.557 1.00 1.00 PROL C +ATOM 5030 HB1 ALA 42 -20.270 -6.373 6.020 1.00 1.00 PROL H +ATOM 5031 HB2 ALA 42 -22.047 -6.128 5.867 1.00 1.00 PROL H +ATOM 5032 HB3 ALA 42 -21.419 -7.518 6.829 1.00 1.00 PROL H +ATOM 5033 C ALA 42 -20.183 -6.059 8.781 1.00 1.00 PROL C +ATOM 5034 O ALA 42 -20.475 -6.736 9.762 1.00 1.00 PROL O +ATOM 5035 N GLY 43 -18.918 -5.658 8.554 1.00 1.00 PROL N +ATOM 5036 HN GLY 43 -18.703 -5.109 7.737 1.00 1.00 PROL H +ATOM 5037 CA GLY 43 -17.803 -5.998 9.417 1.00 1.00 PROL C +ATOM 5038 HA1 GLY 43 -16.909 -5.571 8.990 1.00 1.00 PROL H +ATOM 5039 HA2 GLY 43 -17.767 -7.074 9.505 1.00 1.00 PROL H +ATOM 5040 C GLY 43 -17.953 -5.431 10.794 1.00 1.00 PROL C +ATOM 5041 O GLY 43 -17.648 -6.086 11.782 1.00 1.00 PROL O +ATOM 5042 N SER 44 -18.470 -4.199 10.899 1.00 1.00 PROL N +ATOM 5043 HN SER 44 -18.717 -3.689 10.074 1.00 1.00 PROL H +ATOM 5044 CA SER 44 -18.754 -3.568 12.175 1.00 1.00 PROL C +ATOM 5045 HA SER 44 -17.845 -3.566 12.761 1.00 1.00 PROL H +ATOM 5046 CB SER 44 -19.254 -2.127 11.996 1.00 1.00 PROL C +ATOM 5047 HB1 SER 44 -19.444 -1.637 12.979 1.00 1.00 PROL H +ATOM 5048 HB2 SER 44 -20.182 -2.087 11.386 1.00 1.00 PROL H +ATOM 5049 OG SER 44 -18.252 -1.387 11.329 1.00 1.00 PROL O +ATOM 5050 HG1 SER 44 -18.192 -1.705 10.412 1.00 1.00 PROL H +ATOM 5051 C SER 44 -19.793 -4.303 12.967 1.00 1.00 PROL C +ATOM 5052 O SER 44 -19.600 -4.603 14.145 1.00 1.00 PROL O +ATOM 5053 N TYR 45 -20.906 -4.689 12.303 1.00 1.00 PROL N +ATOM 5054 HN TYR 45 -21.031 -4.443 11.334 1.00 1.00 PROL H +ATOM 5055 CA TYR 45 -21.929 -5.505 12.930 1.00 1.00 PROL C +ATOM 5056 HA TYR 45 -22.303 -4.961 13.785 1.00 1.00 PROL H +ATOM 5057 CB TYR 45 -23.058 -5.776 11.905 1.00 1.00 PROL C +ATOM 5058 HB1 TYR 45 -22.669 -6.169 10.949 1.00 1.00 PROL H +ATOM 5059 HB2 TYR 45 -23.413 -4.759 11.696 1.00 1.00 PROL H +ATOM 5060 CG TYR 45 -24.174 -6.728 12.363 1.00 1.00 PROL C +ATOM 5061 CD1 TYR 45 -25.195 -6.261 13.135 1.00 1.00 PROL C +ATOM 5062 HD1 TYR 45 -25.071 -5.254 13.257 1.00 1.00 PROL H +ATOM 5063 CE1 TYR 45 -26.283 -6.975 13.635 1.00 1.00 PROL C +ATOM 5064 HE1 TYR 45 -27.035 -6.487 14.246 1.00 1.00 PROL H +ATOM 5065 CZ TYR 45 -26.326 -8.323 13.319 1.00 1.00 PROL C +ATOM 5066 OH TYR 45 -27.363 -9.124 13.831 1.00 1.00 PROL O +ATOM 5067 HH TYR 45 -27.695 -8.715 14.634 1.00 1.00 PROL H +ATOM 5068 CD2 TYR 45 -24.247 -8.074 12.037 1.00 1.00 PROL C +ATOM 5069 HD2 TYR 45 -23.463 -8.461 11.419 1.00 1.00 PROL H +ATOM 5070 CE2 TYR 45 -25.311 -8.872 12.511 1.00 1.00 PROL C +ATOM 5071 HE2 TYR 45 -25.345 -9.913 12.262 1.00 1.00 PROL H +ATOM 5072 C TYR 45 -21.455 -6.842 13.412 1.00 1.00 PROL C +ATOM 5073 O TYR 45 -21.709 -7.249 14.545 1.00 1.00 PROL O +ATOM 5074 N LEU 46 -20.753 -7.554 12.526 1.00 1.00 PROL N +ATOM 5075 HN LEU 46 -20.592 -7.209 11.595 1.00 1.00 PROL H +ATOM 5076 CA LEU 46 -20.264 -8.876 12.799 1.00 1.00 PROL C +ATOM 5077 HA LEU 46 -21.075 -9.442 13.233 1.00 1.00 PROL H +ATOM 5078 CB LEU 46 -19.786 -9.549 11.499 1.00 1.00 PROL C +ATOM 5079 HB1 LEU 46 -19.260 -10.500 11.744 1.00 1.00 PROL H +ATOM 5080 HB2 LEU 46 -19.068 -8.873 10.985 1.00 1.00 PROL H +ATOM 5081 CG LEU 46 -20.929 -9.898 10.529 1.00 1.00 PROL C +ATOM 5082 HG LEU 46 -21.543 -8.988 10.335 1.00 1.00 PROL H +ATOM 5083 CD1 LEU 46 -20.346 -10.356 9.187 1.00 1.00 PROL C +ATOM 5084 HD11 LEU 46 -19.708 -11.253 9.338 1.00 1.00 PROL H +ATOM 5085 HD12 LEU 46 -19.719 -9.549 8.747 1.00 1.00 PROL H +ATOM 5086 HD13 LEU 46 -21.156 -10.612 8.472 1.00 1.00 PROL H +ATOM 5087 CD2 LEU 46 -21.831 -10.982 11.136 1.00 1.00 PROL C +ATOM 5088 HD21 LEU 46 -22.291 -10.644 12.087 1.00 1.00 PROL H +ATOM 5089 HD22 LEU 46 -21.230 -11.895 11.345 1.00 1.00 PROL H +ATOM 5090 HD23 LEU 46 -22.645 -11.257 10.434 1.00 1.00 PROL H +ATOM 5091 C LEU 46 -19.170 -8.912 13.832 1.00 1.00 PROL C +ATOM 5092 O LEU 46 -19.078 -9.856 14.609 1.00 1.00 PROL O +ATOM 5093 N ALA 47 -18.314 -7.878 13.892 1.00 1.00 PROL N +ATOM 5094 HN ALA 47 -18.377 -7.116 13.245 1.00 1.00 PROL H +ATOM 5095 CA ALA 47 -17.267 -7.792 14.880 1.00 1.00 PROL C +ATOM 5096 HA ALA 47 -16.670 -8.691 14.808 1.00 1.00 PROL H +ATOM 5097 CB ALA 47 -16.390 -6.558 14.625 1.00 1.00 PROL C +ATOM 5098 HB1 ALA 47 -16.984 -5.623 14.702 1.00 1.00 PROL H +ATOM 5099 HB2 ALA 47 -15.952 -6.606 13.606 1.00 1.00 PROL H +ATOM 5100 HB3 ALA 47 -15.559 -6.520 15.359 1.00 1.00 PROL H +ATOM 5101 C ALA 47 -17.819 -7.725 16.286 1.00 1.00 PROL C +ATOM 5102 O ALA 47 -17.380 -8.439 17.180 1.00 1.00 PROL O +ATOM 5103 N VAL 48 -18.868 -6.907 16.496 1.00 1.00 PROL N +ATOM 5104 HN VAL 48 -19.239 -6.348 15.758 1.00 1.00 PROL H +ATOM 5105 CA VAL 48 -19.529 -6.833 17.787 1.00 1.00 PROL C +ATOM 5106 HA VAL 48 -18.772 -6.622 18.529 1.00 1.00 PROL H +ATOM 5107 CB VAL 48 -20.576 -5.732 17.824 1.00 1.00 PROL C +ATOM 5108 HB VAL 48 -21.302 -5.899 16.997 1.00 1.00 PROL H +ATOM 5109 CG1 VAL 48 -21.328 -5.742 19.166 1.00 1.00 PROL C +ATOM 5110 HG11 VAL 48 -20.608 -5.746 20.006 1.00 1.00 PROL H +ATOM 5111 HG12 VAL 48 -21.992 -6.628 19.246 1.00 1.00 PROL H +ATOM 5112 HG13 VAL 48 -21.963 -4.836 19.251 1.00 1.00 PROL H +ATOM 5113 CG2 VAL 48 -19.902 -4.362 17.618 1.00 1.00 PROL C +ATOM 5114 HG21 VAL 48 -19.395 -4.315 16.633 1.00 1.00 PROL H +ATOM 5115 HG22 VAL 48 -19.160 -4.162 18.416 1.00 1.00 PROL H +ATOM 5116 HG23 VAL 48 -20.671 -3.563 17.650 1.00 1.00 PROL H +ATOM 5117 C VAL 48 -20.171 -8.158 18.162 1.00 1.00 PROL C +ATOM 5118 O VAL 48 -20.090 -8.619 19.304 1.00 1.00 PROL O +ATOM 5119 N LEU 49 -20.814 -8.815 17.175 1.00 1.00 PROL N +ATOM 5120 HN LEU 49 -20.883 -8.406 16.262 1.00 1.00 PROL H +ATOM 5121 CA LEU 49 -21.409 -10.119 17.358 1.00 1.00 PROL C +ATOM 5122 HA LEU 49 -22.130 -10.030 18.152 1.00 1.00 PROL H +ATOM 5123 CB LEU 49 -22.093 -10.555 16.045 1.00 1.00 PROL C +ATOM 5124 HB1 LEU 49 -21.323 -10.689 15.256 1.00 1.00 PROL H +ATOM 5125 HB2 LEU 49 -22.761 -9.734 15.715 1.00 1.00 PROL H +ATOM 5126 CG LEU 49 -22.934 -11.841 16.107 1.00 1.00 PROL C +ATOM 5127 HG LEU 49 -22.296 -12.692 16.446 1.00 1.00 PROL H +ATOM 5128 CD1 LEU 49 -24.112 -11.679 17.073 1.00 1.00 PROL C +ATOM 5129 HD11 LEU 49 -24.670 -10.744 16.847 1.00 1.00 PROL H +ATOM 5130 HD12 LEU 49 -23.745 -11.627 18.112 1.00 1.00 PROL H +ATOM 5131 HD13 LEU 49 -24.810 -12.536 16.980 1.00 1.00 PROL H +ATOM 5132 CD2 LEU 49 -23.443 -12.188 14.706 1.00 1.00 PROL C +ATOM 5133 HD21 LEU 49 -22.591 -12.331 14.007 1.00 1.00 PROL H +ATOM 5134 HD22 LEU 49 -24.088 -11.376 14.309 1.00 1.00 PROL H +ATOM 5135 HD23 LEU 49 -24.025 -13.130 14.738 1.00 1.00 PROL H +ATOM 5136 C LEU 49 -20.410 -11.183 17.770 1.00 1.00 PROL C +ATOM 5137 O LEU 49 -20.687 -12.012 18.636 1.00 1.00 PROL O +ATOM 5138 N ALA 50 -19.230 -11.175 17.136 1.00 1.00 PROL N +ATOM 5139 HN ALA 50 -19.054 -10.505 16.408 1.00 1.00 PROL H +ATOM 5140 CA ALA 50 -18.169 -12.103 17.438 1.00 1.00 PROL C +ATOM 5141 HA ALA 50 -18.608 -13.086 17.539 1.00 1.00 PROL H +ATOM 5142 CB ALA 50 -17.167 -12.122 16.268 1.00 1.00 PROL C +ATOM 5143 HB1 ALA 50 -16.719 -11.119 16.108 1.00 1.00 PROL H +ATOM 5144 HB2 ALA 50 -17.688 -12.426 15.336 1.00 1.00 PROL H +ATOM 5145 HB3 ALA 50 -16.353 -12.851 16.468 1.00 1.00 PROL H +ATOM 5146 C ALA 50 -17.446 -11.857 18.753 1.00 1.00 PROL C +ATOM 5147 O ALA 50 -17.066 -12.817 19.424 1.00 1.00 PROL O +ATOM 5148 N GLU 51 -17.248 -10.582 19.142 1.00 1.00 PROL N +ATOM 5149 HN GLU 51 -17.526 -9.827 18.550 1.00 1.00 PROL H +ATOM 5150 CA GLU 51 -16.436 -10.240 20.297 1.00 1.00 PROL C +ATOM 5151 HA GLU 51 -15.672 -10.992 20.428 1.00 1.00 PROL H +ATOM 5152 CB GLU 51 -15.737 -8.885 20.060 1.00 1.00 PROL C +ATOM 5153 HB1 GLU 51 -15.193 -8.571 20.980 1.00 1.00 PROL H +ATOM 5154 HB2 GLU 51 -16.513 -8.115 19.843 1.00 1.00 PROL H +ATOM 5155 CG GLU 51 -14.730 -8.927 18.881 1.00 1.00 PROL C +ATOM 5156 HG1 GLU 51 -14.430 -7.894 18.636 1.00 1.00 PROL H +ATOM 5157 HG2 GLU 51 -15.207 -9.358 17.980 1.00 1.00 PROL H +ATOM 5158 CD GLU 51 -13.475 -9.722 19.197 1.00 1.00 PROL C +ATOM 5159 OE1 GLU 51 -12.718 -9.318 20.116 1.00 1.00 PROL O +ATOM 5160 OE2 GLU 51 -13.211 -10.737 18.503 1.00 1.00 PROL O +ATOM 5161 C GLU 51 -17.163 -10.163 21.625 1.00 1.00 PROL C +ATOM 5162 O GLU 51 -16.597 -10.472 22.680 1.00 1.00 PROL O +ATOM 5163 N ARG 52 -18.460 -9.776 21.661 1.00 1.00 PROL N +ATOM 5164 HN ARG 52 -18.984 -9.524 20.843 1.00 1.00 PROL H +ATOM 5165 CA ARG 52 -19.188 -9.860 22.911 1.00 1.00 PROL C +ATOM 5166 HA ARG 52 -18.632 -9.296 23.652 1.00 1.00 PROL H +ATOM 5167 CB ARG 52 -20.614 -9.286 22.831 1.00 1.00 PROL C +ATOM 5168 HB1 ARG 52 -21.164 -9.538 23.771 1.00 1.00 PROL H +ATOM 5169 HB2 ARG 52 -21.145 -9.790 21.991 1.00 1.00 PROL H +ATOM 5170 CG ARG 52 -20.681 -7.763 22.639 1.00 1.00 PROL C +ATOM 5171 HG1 ARG 52 -20.328 -7.509 21.614 1.00 1.00 PROL H +ATOM 5172 HG2 ARG 52 -19.998 -7.284 23.375 1.00 1.00 PROL H +ATOM 5173 CD ARG 52 -22.105 -7.256 22.857 1.00 1.00 PROL C +ATOM 5174 HD1 ARG 52 -22.435 -7.544 23.885 1.00 1.00 PROL H +ATOM 5175 HD2 ARG 52 -22.791 -7.697 22.097 1.00 1.00 PROL H +ATOM 5176 NE ARG 52 -22.115 -5.768 22.725 1.00 1.00 PROL N +ATOM 5177 HE ARG 52 -21.361 -5.279 22.267 1.00 1.00 PROL H +ATOM 5178 CZ ARG 52 -23.116 -5.002 23.145 1.00 1.00 PROL C +ATOM 5179 NH1 ARG 52 -24.172 -5.498 23.758 1.00 1.00 PROL N +ATOM 5180 HH11 ARG 52 -24.242 -6.480 23.907 1.00 1.00 PROL H +ATOM 5181 HH12 ARG 52 -24.921 -4.905 24.022 1.00 1.00 PROL H +ATOM 5182 NH2 ARG 52 -23.051 -3.696 22.986 1.00 1.00 PROL N +ATOM 5183 HH21 ARG 52 -22.244 -3.335 22.516 1.00 1.00 PROL H +ATOM 5184 HH22 ARG 52 -23.828 -3.131 23.249 1.00 1.00 PROL H +ATOM 5185 C ARG 52 -19.294 -11.302 23.373 1.00 1.00 PROL C +ATOM 5186 O ARG 52 -19.598 -12.196 22.582 1.00 1.00 PROL O +ATOM 5187 N GLY 53 -19.020 -11.559 24.666 1.00 1.00 PROL N +ATOM 5188 HN GLY 53 -18.771 -10.825 25.290 1.00 1.00 PROL H +ATOM 5189 CA GLY 53 -18.960 -12.931 25.138 1.00 1.00 PROL C +ATOM 5190 HA1 GLY 53 -19.335 -13.622 24.397 1.00 1.00 PROL H +ATOM 5191 HA2 GLY 53 -19.538 -13.006 26.036 1.00 1.00 PROL H +ATOM 5192 C GLY 53 -17.544 -13.320 25.437 1.00 1.00 PROL C +ATOM 5193 O GLY 53 -17.305 -14.332 26.094 1.00 1.00 PROL O +ATOM 5194 N ALA 54 -16.565 -12.504 25.003 1.00 1.00 PROL N +ATOM 5195 HN ALA 54 -16.762 -11.692 24.442 1.00 1.00 PROL H +ATOM 5196 CA ALA 54 -15.165 -12.788 25.245 1.00 1.00 PROL C +ATOM 5197 HA ALA 54 -15.036 -13.815 25.536 1.00 1.00 PROL H +ATOM 5198 CB ALA 54 -14.341 -12.635 23.961 1.00 1.00 PROL C +ATOM 5199 HB1 ALA 54 -14.434 -11.605 23.551 1.00 1.00 PROL H +ATOM 5200 HB2 ALA 54 -14.724 -13.338 23.193 1.00 1.00 PROL H +ATOM 5201 HB3 ALA 54 -13.268 -12.857 24.148 1.00 1.00 PROL H +ATOM 5202 C ALA 54 -14.621 -11.856 26.316 1.00 1.00 PROL C +ATOM 5203 O ALA 54 -14.508 -10.653 26.073 1.00 1.00 PROL O +ATOM 5204 N PRO 55 -14.315 -12.318 27.526 1.00 1.00 PROL N +ATOM 5205 CD PRO 55 -14.470 -13.704 27.955 1.00 1.00 PROL C +ATOM 5206 HD1 PRO 55 -13.536 -14.259 27.700 1.00 1.00 PROL H +ATOM 5207 HD2 PRO 55 -15.358 -14.209 27.525 1.00 1.00 PROL H +ATOM 5208 CA PRO 55 -13.814 -11.488 28.613 1.00 1.00 PROL C +ATOM 5209 HA PRO 55 -14.584 -10.784 28.888 1.00 1.00 PROL H +ATOM 5210 CB PRO 55 -13.544 -12.503 29.725 1.00 1.00 PROL C +ATOM 5211 HB1 PRO 55 -13.602 -12.070 30.744 1.00 1.00 PROL H +ATOM 5212 HB2 PRO 55 -12.552 -12.985 29.584 1.00 1.00 PROL H +ATOM 5213 CG PRO 55 -14.600 -13.562 29.454 1.00 1.00 PROL C +ATOM 5214 HG1 PRO 55 -14.381 -14.520 29.963 1.00 1.00 PROL H +ATOM 5215 HG2 PRO 55 -15.613 -13.177 29.715 1.00 1.00 PROL H +ATOM 5216 C PRO 55 -12.605 -10.673 28.228 1.00 1.00 PROL C +ATOM 5217 O PRO 55 -11.635 -11.226 27.704 1.00 1.00 PROL O +ATOM 5218 N GLY 56 -12.680 -9.350 28.433 1.00 1.00 PROL N +ATOM 5219 HN GLY 56 -13.490 -8.936 28.836 1.00 1.00 PROL H +ATOM 5220 CA GLY 56 -11.587 -8.447 28.111 1.00 1.00 PROL C +ATOM 5221 HA1 GLY 56 -10.658 -8.999 28.102 1.00 1.00 PROL H +ATOM 5222 HA2 GLY 56 -11.573 -7.674 28.863 1.00 1.00 PROL H +ATOM 5223 C GLY 56 -11.715 -7.769 26.768 1.00 1.00 PROL C +ATOM 5224 O GLY 56 -11.066 -6.757 26.524 1.00 1.00 PROL O +ATOM 5225 N ALA 57 -12.578 -8.271 25.861 1.00 1.00 PROL N +ATOM 5226 HN ALA 57 -13.126 -9.091 26.028 1.00 1.00 PROL H +ATOM 5227 CA ALA 57 -12.775 -7.665 24.558 1.00 1.00 PROL C +ATOM 5228 HA ALA 57 -11.811 -7.651 24.064 1.00 1.00 PROL H +ATOM 5229 CB ALA 57 -13.742 -8.507 23.713 1.00 1.00 PROL C +ATOM 5230 HB1 ALA 57 -14.737 -8.568 24.202 1.00 1.00 PROL H +ATOM 5231 HB2 ALA 57 -13.344 -9.536 23.594 1.00 1.00 PROL H +ATOM 5232 HB3 ALA 57 -13.863 -8.073 22.699 1.00 1.00 PROL H +ATOM 5233 C ALA 57 -13.276 -6.224 24.595 1.00 1.00 PROL C +ATOM 5234 O ALA 57 -14.082 -5.829 25.436 1.00 1.00 PROL O +ATOM 5235 N GLN 58 -12.756 -5.381 23.685 1.00 1.00 PROL N +ATOM 5236 HN GLN 58 -12.057 -5.714 23.045 1.00 1.00 PROL H +ATOM 5237 CA GLN 58 -13.116 -3.980 23.624 1.00 1.00 PROL C +ATOM 5238 HA GLN 58 -13.772 -3.726 24.450 1.00 1.00 PROL H +ATOM 5239 CB GLN 58 -11.853 -3.087 23.687 1.00 1.00 PROL C +ATOM 5240 HB1 GLN 58 -12.123 -2.033 23.444 1.00 1.00 PROL H +ATOM 5241 HB2 GLN 58 -11.133 -3.437 22.909 1.00 1.00 PROL H +ATOM 5242 CG GLN 58 -11.171 -3.114 25.067 1.00 1.00 PROL C +ATOM 5243 HG1 GLN 58 -10.776 -4.130 25.279 1.00 1.00 PROL H +ATOM 5244 HG2 GLN 58 -11.911 -2.858 25.849 1.00 1.00 PROL H +ATOM 5245 CD GLN 58 -10.007 -2.131 25.111 1.00 1.00 PROL C +ATOM 5246 OE1 GLN 58 -9.062 -2.203 24.326 1.00 1.00 PROL O +ATOM 5247 NE2 GLN 58 -10.022 -1.179 26.072 1.00 1.00 PROL N +ATOM 5248 HE21 GLN 58 -9.345 -0.447 25.985 1.00 1.00 PROL H +ATOM 5249 HE22 GLN 58 -10.683 -1.227 26.808 1.00 1.00 PROL H +ATOM 5250 C GLN 58 -13.868 -3.601 22.372 1.00 1.00 PROL C +ATOM 5251 O GLN 58 -14.503 -2.545 22.323 1.00 1.00 PROL O +ATOM 5252 N LEU 59 -13.882 -4.441 21.331 1.00 1.00 PROL N +ATOM 5253 HN LEU 59 -13.383 -5.312 21.375 1.00 1.00 PROL H +ATOM 5254 CA LEU 59 -14.577 -4.159 20.087 1.00 1.00 PROL C +ATOM 5255 HA LEU 59 -14.560 -3.096 19.891 1.00 1.00 PROL H +ATOM 5256 CB LEU 59 -13.840 -4.910 18.952 1.00 1.00 PROL C +ATOM 5257 HB1 LEU 59 -13.956 -5.998 19.125 1.00 1.00 PROL H +ATOM 5258 HB2 LEU 59 -12.754 -4.682 19.050 1.00 1.00 PROL H +ATOM 5259 CG LEU 59 -14.221 -4.604 17.492 1.00 1.00 PROL C +ATOM 5260 HG LEU 59 -15.281 -4.899 17.302 1.00 1.00 PROL H +ATOM 5261 CD1 LEU 59 -14.060 -3.115 17.185 1.00 1.00 PROL C +ATOM 5262 HD11 LEU 59 -13.055 -2.766 17.502 1.00 1.00 PROL H +ATOM 5263 HD12 LEU 59 -14.833 -2.517 17.710 1.00 1.00 PROL H +ATOM 5264 HD13 LEU 59 -14.166 -2.946 16.094 1.00 1.00 PROL H +ATOM 5265 CD2 LEU 59 -13.317 -5.429 16.559 1.00 1.00 PROL C +ATOM 5266 HD21 LEU 59 -13.444 -6.514 16.764 1.00 1.00 PROL H +ATOM 5267 HD22 LEU 59 -12.252 -5.160 16.714 1.00 1.00 PROL H +ATOM 5268 HD23 LEU 59 -13.579 -5.246 15.495 1.00 1.00 PROL H +ATOM 5269 C LEU 59 -16.033 -4.592 20.213 1.00 1.00 PROL C +ATOM 5270 O LEU 59 -16.479 -5.543 19.581 1.00 1.00 PROL O +ATOM 5271 N ILE 60 -16.804 -3.929 21.098 1.00 1.00 PROL N +ATOM 5272 HN ILE 60 -16.366 -3.200 21.619 1.00 1.00 PROL H +ATOM 5273 CA ILE 60 -18.105 -4.456 21.523 1.00 1.00 PROL C +ATOM 5274 HA ILE 60 -18.393 -5.266 20.868 1.00 1.00 PROL H +ATOM 5275 CB ILE 60 -18.042 -4.976 22.960 1.00 1.00 PROL C +ATOM 5276 HB ILE 60 -19.051 -5.325 23.279 1.00 1.00 PROL H +ATOM 5277 CG2 ILE 60 -17.099 -6.193 23.015 1.00 1.00 PROL C +ATOM 5278 HG21 ILE 60 -16.041 -5.869 22.912 1.00 1.00 PROL H +ATOM 5279 HG22 ILE 60 -17.329 -6.912 22.200 1.00 1.00 PROL H +ATOM 5280 HG23 ILE 60 -17.190 -6.720 23.988 1.00 1.00 PROL H +ATOM 5281 CG1 ILE 60 -17.586 -3.882 23.948 1.00 1.00 PROL C +ATOM 5282 HG11 ILE 60 -18.285 -3.020 23.890 1.00 1.00 PROL H +ATOM 5283 HG12 ILE 60 -16.573 -3.521 23.667 1.00 1.00 PROL H +ATOM 5284 CD ILE 60 -17.522 -4.370 25.397 1.00 1.00 PROL C +ATOM 5285 HD1 ILE 60 -16.687 -5.090 25.540 1.00 1.00 PROL H +ATOM 5286 HD2 ILE 60 -18.471 -4.858 25.707 1.00 1.00 PROL H +ATOM 5287 HD3 ILE 60 -17.316 -3.521 26.075 1.00 1.00 PROL H +ATOM 5288 C ILE 60 -19.279 -3.494 21.423 1.00 1.00 PROL C +ATOM 5289 O ILE 60 -20.395 -3.796 21.851 1.00 1.00 PROL O +ATOM 5290 N THR 61 -19.086 -2.309 20.852 1.00 1.00 PROL N +ATOM 5291 HN THR 61 -18.184 -2.033 20.536 1.00 1.00 PROL H +ATOM 5292 CA THR 61 -20.144 -1.343 20.620 1.00 1.00 PROL C +ATOM 5293 HA THR 61 -21.106 -1.829 20.697 1.00 1.00 PROL H +ATOM 5294 CB THR 61 -20.130 -0.145 21.566 1.00 1.00 PROL C +ATOM 5295 HB THR 61 -20.827 0.656 21.224 1.00 1.00 PROL H +ATOM 5296 OG1 THR 61 -18.818 0.358 21.715 1.00 1.00 PROL O +ATOM 5297 HG1 THR 61 -18.817 1.266 21.360 1.00 1.00 PROL H +ATOM 5298 CG2 THR 61 -20.549 -0.579 22.976 1.00 1.00 PROL C +ATOM 5299 HG21 THR 61 -19.851 -1.349 23.372 1.00 1.00 PROL H +ATOM 5300 HG22 THR 61 -21.577 -0.991 22.978 1.00 1.00 PROL H +ATOM 5301 HG23 THR 61 -20.519 0.289 23.674 1.00 1.00 PROL H +ATOM 5302 C THR 61 -19.991 -0.885 19.190 1.00 1.00 PROL C +ATOM 5303 O THR 61 -18.882 -0.739 18.681 1.00 1.00 PROL O +ATOM 5304 N TYR 62 -21.096 -0.673 18.460 1.00 1.00 PROL N +ATOM 5305 HN TYR 62 -22.017 -0.782 18.824 1.00 1.00 PROL H +ATOM 5306 CA TYR 62 -21.068 -0.371 17.039 1.00 1.00 PROL C +ATOM 5307 HA TYR 62 -20.501 -1.166 16.571 1.00 1.00 PROL H +ATOM 5308 CB TYR 62 -22.478 -0.386 16.438 1.00 1.00 PROL C +ATOM 5309 HB1 TYR 62 -22.473 -0.256 15.333 1.00 1.00 PROL H +ATOM 5310 HB2 TYR 62 -23.088 0.427 16.870 1.00 1.00 PROL H +ATOM 5311 CG TYR 62 -23.037 -1.735 16.803 1.00 1.00 PROL C +ATOM 5312 CD1 TYR 62 -23.790 -1.952 17.975 1.00 1.00 PROL C +ATOM 5313 HD1 TYR 62 -24.063 -1.161 18.642 1.00 1.00 PROL H +ATOM 5314 CE1 TYR 62 -24.238 -3.211 18.337 1.00 1.00 PROL C +ATOM 5315 HE1 TYR 62 -25.043 -3.285 19.060 1.00 1.00 PROL H +ATOM 5316 CZ TYR 62 -23.924 -4.297 17.545 1.00 1.00 PROL C +ATOM 5317 OH TYR 62 -24.617 -5.501 17.767 1.00 1.00 PROL O +ATOM 5318 HH TYR 62 -24.587 -5.997 16.922 1.00 1.00 PROL H +ATOM 5319 CD2 TYR 62 -22.693 -2.845 16.025 1.00 1.00 PROL C +ATOM 5320 HD2 TYR 62 -22.133 -2.715 15.109 1.00 1.00 PROL H +ATOM 5321 CE2 TYR 62 -23.110 -4.120 16.415 1.00 1.00 PROL C +ATOM 5322 HE2 TYR 62 -22.981 -4.950 15.742 1.00 1.00 PROL H +ATOM 5323 C TYR 62 -20.354 0.887 16.606 1.00 1.00 PROL C +ATOM 5324 O TYR 62 -19.667 0.814 15.584 1.00 1.00 PROL O +ATOM 5325 N PRO 63 -20.388 2.031 17.296 1.00 1.00 PROL N +ATOM 5326 CD PRO 63 -21.305 2.339 18.405 1.00 1.00 PROL C +ATOM 5327 HD1 PRO 63 -20.746 2.163 19.346 1.00 1.00 PROL H +ATOM 5328 HD2 PRO 63 -22.232 1.724 18.424 1.00 1.00 PROL H +ATOM 5329 CA PRO 63 -19.772 3.242 16.771 1.00 1.00 PROL C +ATOM 5330 HA PRO 63 -20.123 3.430 15.765 1.00 1.00 PROL H +ATOM 5331 CB PRO 63 -20.222 4.324 17.776 1.00 1.00 PROL C +ATOM 5332 HB1 PRO 63 -20.268 5.330 17.320 1.00 1.00 PROL H +ATOM 5333 HB2 PRO 63 -19.554 4.349 18.663 1.00 1.00 PROL H +ATOM 5334 CG PRO 63 -21.593 3.820 18.228 1.00 1.00 PROL C +ATOM 5335 HG1 PRO 63 -21.978 4.303 19.145 1.00 1.00 PROL H +ATOM 5336 HG2 PRO 63 -22.337 3.950 17.408 1.00 1.00 PROL H +ATOM 5337 C PRO 63 -18.267 3.107 16.713 1.00 1.00 PROL C +ATOM 5338 O PRO 63 -17.668 3.431 15.692 1.00 1.00 PROL O +ATOM 5339 N ARG 64 -17.617 2.586 17.767 1.00 1.00 PROL N +ATOM 5340 HN ARG 64 -18.088 2.238 18.574 1.00 1.00 PROL H +ATOM 5341 CA ARG 64 -16.195 2.377 17.695 1.00 1.00 PROL C +ATOM 5342 HA ARG 64 -15.746 3.243 17.231 1.00 1.00 PROL H +ATOM 5343 CB ARG 64 -15.602 2.230 19.104 1.00 1.00 PROL C +ATOM 5344 HB1 ARG 64 -15.861 3.159 19.653 1.00 1.00 PROL H +ATOM 5345 HB2 ARG 64 -14.500 2.213 19.027 1.00 1.00 PROL H +ATOM 5346 CG ARG 64 -16.051 0.994 19.911 1.00 1.00 PROL C +ATOM 5347 HG1 ARG 64 -15.602 0.072 19.474 1.00 1.00 PROL H +ATOM 5348 HG2 ARG 64 -17.150 0.863 19.841 1.00 1.00 PROL H +ATOM 5349 CD ARG 64 -15.622 1.074 21.383 1.00 1.00 PROL C +ATOM 5350 HD1 ARG 64 -14.514 1.185 21.426 1.00 1.00 PROL H +ATOM 5351 HD2 ARG 64 -15.960 0.181 21.949 1.00 1.00 PROL H +ATOM 5352 NE ARG 64 -16.277 2.278 21.973 1.00 1.00 PROL N +ATOM 5353 HE ARG 64 -16.931 2.748 21.388 1.00 1.00 PROL H +ATOM 5354 CZ ARG 64 -15.948 2.805 23.143 1.00 1.00 PROL C +ATOM 5355 NH1 ARG 64 -15.054 2.243 23.916 1.00 1.00 PROL N +ATOM 5356 HH11 ARG 64 -14.459 2.776 24.497 1.00 1.00 PROL H +ATOM 5357 HH12 ARG 64 -14.760 1.301 23.705 1.00 1.00 PROL H +ATOM 5358 NH2 ARG 64 -16.481 3.955 23.507 1.00 1.00 PROL N +ATOM 5359 HH21 ARG 64 -16.370 4.269 24.445 1.00 1.00 PROL H +ATOM 5360 HH22 ARG 64 -17.044 4.413 22.837 1.00 1.00 PROL H +ATOM 5361 C ARG 64 -15.807 1.191 16.839 1.00 1.00 PROL C +ATOM 5362 O ARG 64 -14.711 1.151 16.292 1.00 1.00 PROL O +ATOM 5363 N ALA 65 -16.708 0.211 16.642 1.00 1.00 PROL N +ATOM 5364 HN ALA 65 -17.614 0.253 17.059 1.00 1.00 PROL H +ATOM 5365 CA ALA 65 -16.485 -0.885 15.731 1.00 1.00 PROL C +ATOM 5366 HA ALA 65 -15.523 -1.303 15.971 1.00 1.00 PROL H +ATOM 5367 CB ALA 65 -17.556 -1.977 15.888 1.00 1.00 PROL C +ATOM 5368 HB1 ALA 65 -18.558 -1.587 15.619 1.00 1.00 PROL H +ATOM 5369 HB2 ALA 65 -17.587 -2.337 16.937 1.00 1.00 PROL H +ATOM 5370 HB3 ALA 65 -17.328 -2.847 15.233 1.00 1.00 PROL H +ATOM 5371 C ALA 65 -16.395 -0.424 14.290 1.00 1.00 PROL C +ATOM 5372 O ALA 65 -15.593 -0.931 13.511 1.00 1.00 PROL O +ATOM 5373 N LEU 66 -17.198 0.587 13.905 1.00 1.00 PROL N +ATOM 5374 HN LEU 66 -17.856 0.988 14.542 1.00 1.00 PROL H +ATOM 5375 CA LEU 66 -17.104 1.196 12.596 1.00 1.00 PROL C +ATOM 5376 HA LEU 66 -17.096 0.417 11.867 1.00 1.00 PROL H +ATOM 5377 CB LEU 66 -18.284 2.145 12.335 1.00 1.00 PROL C +ATOM 5378 HB1 LEU 66 -18.264 2.958 13.093 1.00 1.00 PROL H +ATOM 5379 HB2 LEU 66 -19.226 1.572 12.480 1.00 1.00 PROL H +ATOM 5380 CG LEU 66 -18.311 2.768 10.923 1.00 1.00 PROL C +ATOM 5381 HG LEU 66 -17.390 3.381 10.774 1.00 1.00 PROL H +ATOM 5382 CD1 LEU 66 -18.357 1.699 9.820 1.00 1.00 PROL C +ATOM 5383 HD11 LEU 66 -19.164 0.967 10.030 1.00 1.00 PROL H +ATOM 5384 HD12 LEU 66 -17.401 1.142 9.770 1.00 1.00 PROL H +ATOM 5385 HD13 LEU 66 -18.531 2.160 8.826 1.00 1.00 PROL H +ATOM 5386 CD2 LEU 66 -19.525 3.696 10.812 1.00 1.00 PROL C +ATOM 5387 HD21 LEU 66 -19.469 4.485 11.591 1.00 1.00 PROL H +ATOM 5388 HD22 LEU 66 -20.457 3.113 10.970 1.00 1.00 PROL H +ATOM 5389 HD23 LEU 66 -19.562 4.175 9.812 1.00 1.00 PROL H +ATOM 5390 C LEU 66 -15.805 1.908 12.381 1.00 1.00 PROL C +ATOM 5391 O LEU 66 -15.135 1.755 11.359 1.00 1.00 PROL O +ATOM 5392 N TRP 67 -15.358 2.655 13.400 1.00 1.00 PROL N +ATOM 5393 HN TRP 67 -15.930 2.726 14.212 1.00 1.00 PROL H +ATOM 5394 CA TRP 67 -14.060 3.294 13.389 1.00 1.00 PROL C +ATOM 5395 HA TRP 67 -14.018 3.952 12.531 1.00 1.00 PROL H +ATOM 5396 CB TRP 67 -13.854 4.105 14.696 1.00 1.00 PROL C +ATOM 5397 HB1 TRP 67 -14.235 3.482 15.533 1.00 1.00 PROL H +ATOM 5398 HB2 TRP 67 -14.493 5.010 14.640 1.00 1.00 PROL H +ATOM 5399 CG TRP 67 -12.445 4.508 15.025 1.00 1.00 PROL C +ATOM 5400 CD1 TRP 67 -11.723 4.098 16.116 1.00 1.00 PROL C +ATOM 5401 HD1 TRP 67 -12.093 3.433 16.888 1.00 1.00 PROL H +ATOM 5402 NE1 TRP 67 -10.467 4.663 16.080 1.00 1.00 PROL N +ATOM 5403 HE1 TRP 67 -9.739 4.488 16.731 1.00 1.00 PROL H +ATOM 5404 CE2 TRP 67 -10.340 5.400 14.940 1.00 1.00 PROL C +ATOM 5405 CD2 TRP 67 -11.563 5.320 14.233 1.00 1.00 PROL C +ATOM 5406 CE3 TRP 67 -11.696 5.983 13.009 1.00 1.00 PROL C +ATOM 5407 HE3 TRP 67 -12.606 5.949 12.429 1.00 1.00 PROL H +ATOM 5408 CZ3 TRP 67 -10.623 6.746 12.539 1.00 1.00 PROL C +ATOM 5409 HZ3 TRP 67 -10.714 7.281 11.600 1.00 1.00 PROL H +ATOM 5410 CZ2 TRP 67 -9.283 6.155 14.472 1.00 1.00 PROL C +ATOM 5411 HZ2 TRP 67 -8.368 6.207 15.035 1.00 1.00 PROL H +ATOM 5412 CH2 TRP 67 -9.437 6.833 13.259 1.00 1.00 PROL C +ATOM 5413 HH2 TRP 67 -8.623 7.434 12.876 1.00 1.00 PROL H +ATOM 5414 C TRP 67 -12.943 2.290 13.225 1.00 1.00 PROL C +ATOM 5415 O TRP 67 -12.062 2.443 12.381 1.00 1.00 PROL O +ATOM 5416 N TRP 68 -13.019 1.180 13.988 1.00 1.00 PROL N +ATOM 5417 HN TRP 68 -13.757 1.091 14.666 1.00 1.00 PROL H +ATOM 5418 CA TRP 68 -12.086 0.087 13.887 1.00 1.00 PROL C +ATOM 5419 HA TRP 68 -11.105 0.475 14.121 1.00 1.00 PROL H +ATOM 5420 CB TRP 68 -12.407 -1.040 14.906 1.00 1.00 PROL C +ATOM 5421 HB1 TRP 68 -13.500 -1.218 14.871 1.00 1.00 PROL H +ATOM 5422 HB2 TRP 68 -12.171 -0.683 15.930 1.00 1.00 PROL H +ATOM 5423 CG TRP 68 -11.723 -2.354 14.655 1.00 1.00 PROL C +ATOM 5424 CD1 TRP 68 -10.425 -2.662 14.950 1.00 1.00 PROL C +ATOM 5425 HD1 TRP 68 -9.758 -1.992 15.470 1.00 1.00 PROL H +ATOM 5426 NE1 TRP 68 -10.111 -3.892 14.423 1.00 1.00 PROL N +ATOM 5427 HE1 TRP 68 -9.237 -4.332 14.400 1.00 1.00 PROL H +ATOM 5428 CE2 TRP 68 -11.189 -4.386 13.750 1.00 1.00 PROL C +ATOM 5429 CD2 TRP 68 -12.234 -3.446 13.868 1.00 1.00 PROL C +ATOM 5430 CE3 TRP 68 -13.459 -3.702 13.247 1.00 1.00 PROL C +ATOM 5431 HE3 TRP 68 -14.272 -2.997 13.321 1.00 1.00 PROL H +ATOM 5432 CZ3 TRP 68 -13.623 -4.895 12.539 1.00 1.00 PROL C +ATOM 5433 HZ3 TRP 68 -14.576 -5.116 12.076 1.00 1.00 PROL H +ATOM 5434 CZ2 TRP 68 -11.341 -5.558 13.031 1.00 1.00 PROL C +ATOM 5435 HZ2 TRP 68 -10.525 -6.249 12.926 1.00 1.00 PROL H +ATOM 5436 CH2 TRP 68 -12.579 -5.811 12.431 1.00 1.00 PROL C +ATOM 5437 HH2 TRP 68 -12.730 -6.732 11.881 1.00 1.00 PROL H +ATOM 5438 C TRP 68 -12.032 -0.489 12.488 1.00 1.00 PROL C +ATOM 5439 O TRP 68 -10.952 -0.746 11.962 1.00 1.00 PROL O +ATOM 5440 N SER 69 -13.197 -0.698 11.850 1.00 1.00 PROL N +ATOM 5441 HN SER 69 -14.068 -0.508 12.307 1.00 1.00 PROL H +ATOM 5442 CA SER 69 -13.253 -1.264 10.515 1.00 1.00 PROL C +ATOM 5443 HA SER 69 -12.721 -2.205 10.547 1.00 1.00 PROL H +ATOM 5444 CB SER 69 -14.713 -1.547 10.073 1.00 1.00 PROL C +ATOM 5445 HB1 SER 69 -15.248 -2.093 10.883 1.00 1.00 PROL H +ATOM 5446 HB2 SER 69 -14.711 -2.197 9.170 1.00 1.00 PROL H +ATOM 5447 OG SER 69 -15.432 -0.359 9.758 1.00 1.00 PROL O +ATOM 5448 HG1 SER 69 -15.335 0.271 10.496 1.00 1.00 PROL H +ATOM 5449 C SER 69 -12.539 -0.378 9.502 1.00 1.00 PROL C +ATOM 5450 O SER 69 -11.821 -0.858 8.625 1.00 1.00 PROL O +ATOM 5451 N VAL 70 -12.714 0.957 9.628 1.00 1.00 PROL N +ATOM 5452 HN VAL 70 -13.292 1.324 10.358 1.00 1.00 PROL H +ATOM 5453 CA VAL 70 -12.073 1.915 8.756 1.00 1.00 PROL C +ATOM 5454 HA VAL 70 -12.275 1.601 7.742 1.00 1.00 PROL H +ATOM 5455 CB VAL 70 -12.601 3.331 8.940 1.00 1.00 PROL C +ATOM 5456 HB VAL 70 -12.523 3.642 10.009 1.00 1.00 PROL H +ATOM 5457 CG1 VAL 70 -11.785 4.299 8.065 1.00 1.00 PROL C +ATOM 5458 HG11 VAL 70 -11.586 3.844 7.071 1.00 1.00 PROL H +ATOM 5459 HG12 VAL 70 -10.813 4.549 8.543 1.00 1.00 PROL H +ATOM 5460 HG13 VAL 70 -12.351 5.235 7.905 1.00 1.00 PROL H +ATOM 5461 CG2 VAL 70 -14.076 3.388 8.514 1.00 1.00 PROL C +ATOM 5462 HG21 VAL 70 -14.706 2.709 9.123 1.00 1.00 PROL H +ATOM 5463 HG22 VAL 70 -14.174 3.108 7.445 1.00 1.00 PROL H +ATOM 5464 HG23 VAL 70 -14.462 4.422 8.640 1.00 1.00 PROL H +ATOM 5465 C VAL 70 -10.570 1.924 8.896 1.00 1.00 PROL C +ATOM 5466 O VAL 70 -9.853 1.788 7.908 1.00 1.00 PROL O +ATOM 5467 N GLU 71 -10.045 1.987 10.140 1.00 1.00 PROL N +ATOM 5468 HN GLU 71 -10.635 2.091 10.947 1.00 1.00 PROL H +ATOM 5469 CA GLU 71 -8.611 2.023 10.358 1.00 1.00 PROL C +ATOM 5470 HA GLU 71 -8.183 2.733 9.665 1.00 1.00 PROL H +ATOM 5471 CB GLU 71 -8.252 2.482 11.793 1.00 1.00 PROL C +ATOM 5472 HB1 GLU 71 -8.634 3.519 11.943 1.00 1.00 PROL H +ATOM 5473 HB2 GLU 71 -7.141 2.530 11.877 1.00 1.00 PROL H +ATOM 5474 CG GLU 71 -8.830 1.584 12.910 1.00 1.00 PROL C +ATOM 5475 HG1 GLU 71 -8.737 0.508 12.659 1.00 1.00 PROL H +ATOM 5476 HG2 GLU 71 -9.900 1.820 13.057 1.00 1.00 PROL H +ATOM 5477 CD GLU 71 -8.067 1.784 14.212 1.00 1.00 PROL C +ATOM 5478 OE1 GLU 71 -6.855 1.766 14.298 1.00 1.00 PROL O +ATOM 5479 OE2 GLU 71 -8.876 1.914 15.289 1.00 1.00 PROL O +ATOM 5480 HE2 GLU 71 -8.367 2.089 16.113 1.00 1.00 PROL H +ATOM 5481 C GLU 71 -7.955 0.684 10.069 1.00 1.00 PROL C +ATOM 5482 O GLU 71 -6.737 0.567 9.954 1.00 1.00 PROL O +ATOM 5483 N THR 72 -8.763 -0.379 9.958 1.00 1.00 PROL N +ATOM 5484 HN THR 72 -9.743 -0.246 10.108 1.00 1.00 PROL H +ATOM 5485 CA THR 72 -8.315 -1.704 9.569 1.00 1.00 PROL C +ATOM 5486 HA THR 72 -7.315 -1.869 9.949 1.00 1.00 PROL H +ATOM 5487 CB THR 72 -9.239 -2.779 10.121 1.00 1.00 PROL C +ATOM 5488 HB THR 72 -10.297 -2.573 9.831 1.00 1.00 PROL H +ATOM 5489 OG1 THR 72 -9.153 -2.785 11.542 1.00 1.00 PROL O +ATOM 5490 HG1 THR 72 -9.719 -2.050 11.843 1.00 1.00 PROL H +ATOM 5491 CG2 THR 72 -8.851 -4.172 9.606 1.00 1.00 PROL C +ATOM 5492 HG21 THR 72 -7.770 -4.356 9.776 1.00 1.00 PROL H +ATOM 5493 HG22 THR 72 -9.068 -4.275 8.522 1.00 1.00 PROL H +ATOM 5494 HG23 THR 72 -9.432 -4.955 10.139 1.00 1.00 PROL H +ATOM 5495 C THR 72 -8.253 -1.834 8.061 1.00 1.00 PROL C +ATOM 5496 O THR 72 -7.274 -2.318 7.491 1.00 1.00 PROL O +ATOM 5497 N ALA 73 -9.303 -1.367 7.355 1.00 1.00 PROL N +ATOM 5498 HN ALA 73 -10.110 -0.981 7.816 1.00 1.00 PROL H +ATOM 5499 CA ALA 73 -9.362 -1.381 5.904 1.00 1.00 PROL C +ATOM 5500 HA ALA 73 -9.167 -2.393 5.577 1.00 1.00 PROL H +ATOM 5501 CB ALA 73 -10.758 -0.936 5.426 1.00 1.00 PROL C +ATOM 5502 HB1 ALA 73 -10.988 0.093 5.776 1.00 1.00 PROL H +ATOM 5503 HB2 ALA 73 -11.532 -1.620 5.832 1.00 1.00 PROL H +ATOM 5504 HB3 ALA 73 -10.817 -0.960 4.316 1.00 1.00 PROL H +ATOM 5505 C ALA 73 -8.302 -0.516 5.244 1.00 1.00 PROL C +ATOM 5506 O ALA 73 -7.802 -0.818 4.161 1.00 1.00 PROL O +ATOM 5507 N THR 74 -7.918 0.588 5.906 1.00 1.00 PROL N +ATOM 5508 HN THR 74 -8.332 0.868 6.776 1.00 1.00 PROL H +ATOM 5509 CA THR 74 -6.885 1.481 5.402 1.00 1.00 PROL C +ATOM 5510 HA THR 74 -6.929 1.518 4.322 1.00 1.00 PROL H +ATOM 5511 CB THR 74 -6.988 2.896 5.971 1.00 1.00 PROL C +ATOM 5512 HB THR 74 -6.129 3.529 5.638 1.00 1.00 PROL H +ATOM 5513 OG1 THR 74 -7.039 2.879 7.396 1.00 1.00 PROL O +ATOM 5514 HG1 THR 74 -6.946 3.792 7.684 1.00 1.00 PROL H +ATOM 5515 CG2 THR 74 -8.282 3.556 5.475 1.00 1.00 PROL C +ATOM 5516 HG21 THR 74 -9.168 2.977 5.810 1.00 1.00 PROL H +ATOM 5517 HG22 THR 74 -8.288 3.607 4.367 1.00 1.00 PROL H +ATOM 5518 HG23 THR 74 -8.371 4.587 5.877 1.00 1.00 PROL H +ATOM 5519 C THR 74 -5.510 0.995 5.773 1.00 1.00 PROL C +ATOM 5520 O THR 74 -4.534 1.597 5.337 1.00 1.00 PROL O +ATOM 5521 N THR 75 -5.430 -0.056 6.625 1.00 1.00 PROL N +ATOM 5522 HN THR 75 -6.282 -0.485 6.928 1.00 1.00 PROL H +ATOM 5523 CA THR 75 -4.198 -0.690 7.096 1.00 1.00 PROL C +ATOM 5524 HA THR 75 -4.533 -1.530 7.677 1.00 1.00 PROL H +ATOM 5525 CB THR 75 -3.240 -1.251 6.028 1.00 1.00 PROL C +ATOM 5526 HB THR 75 -2.467 -1.892 6.521 1.00 1.00 PROL H +ATOM 5527 OG1 THR 75 -2.564 -0.251 5.270 1.00 1.00 PROL O +ATOM 5528 HG1 THR 75 -2.076 -0.738 4.604 1.00 1.00 PROL H +ATOM 5529 CG2 THR 75 -4.033 -2.115 5.034 1.00 1.00 PROL C +ATOM 5530 HG21 THR 75 -4.717 -1.494 4.417 1.00 1.00 PROL H +ATOM 5531 HG22 THR 75 -4.633 -2.879 5.567 1.00 1.00 PROL H +ATOM 5532 HG23 THR 75 -3.333 -2.646 4.354 1.00 1.00 PROL H +ATOM 5533 C THR 75 -3.442 0.147 8.095 1.00 1.00 PROL C +ATOM 5534 O THR 75 -2.291 -0.119 8.396 1.00 1.00 PROL O +ATOM 5535 N VAL 76 -4.089 1.174 8.689 1.00 1.00 PROL N +ATOM 5536 HN VAL 76 -5.056 1.326 8.495 1.00 1.00 PROL H +ATOM 5537 CA VAL 76 -3.437 2.024 9.671 1.00 1.00 PROL C +ATOM 5538 HA VAL 76 -2.469 2.309 9.279 1.00 1.00 PROL H +ATOM 5539 CB VAL 76 -4.261 3.278 9.976 1.00 1.00 PROL C +ATOM 5540 HB VAL 76 -5.288 2.981 10.290 1.00 1.00 PROL H +ATOM 5541 CG1 VAL 76 -3.610 4.120 11.095 1.00 1.00 PROL C +ATOM 5542 HG11 VAL 76 -2.535 4.288 10.868 1.00 1.00 PROL H +ATOM 5543 HG12 VAL 76 -3.670 3.617 12.082 1.00 1.00 PROL H +ATOM 5544 HG13 VAL 76 -4.110 5.107 11.184 1.00 1.00 PROL H +ATOM 5545 CG2 VAL 76 -4.366 4.132 8.705 1.00 1.00 PROL C +ATOM 5546 HG21 VAL 76 -4.672 3.528 7.828 1.00 1.00 PROL H +ATOM 5547 HG22 VAL 76 -3.386 4.592 8.474 1.00 1.00 PROL H +ATOM 5548 HG23 VAL 76 -5.098 4.945 8.865 1.00 1.00 PROL H +ATOM 5549 C VAL 76 -3.159 1.295 10.961 1.00 1.00 PROL C +ATOM 5550 O VAL 76 -2.048 1.319 11.464 1.00 1.00 PROL O +ATOM 5551 N GLY 77 -4.196 0.630 11.530 1.00 1.00 PROL N +ATOM 5552 HN GLY 77 -5.092 0.678 11.086 1.00 1.00 PROL H +ATOM 5553 CA GLY 77 -4.043 -0.201 12.722 1.00 1.00 PROL C +ATOM 5554 HA1 GLY 77 -3.420 -1.042 12.450 1.00 1.00 PROL H +ATOM 5555 HA2 GLY 77 -5.030 -0.490 13.042 1.00 1.00 PROL H +ATOM 5556 C GLY 77 -3.386 0.402 13.932 1.00 1.00 PROL C +ATOM 5557 O GLY 77 -2.423 -0.147 14.431 1.00 1.00 PROL O +ATOM 5558 N TYR 78 -3.938 1.497 14.495 1.00 1.00 PROL N +ATOM 5559 HN TYR 78 -4.775 1.873 14.109 1.00 1.00 PROL H +ATOM 5560 CA TYR 78 -3.384 2.163 15.662 1.00 1.00 PROL C +ATOM 5561 HA TYR 78 -2.410 2.553 15.402 1.00 1.00 PROL H +ATOM 5562 CB TYR 78 -4.335 3.288 16.156 1.00 1.00 PROL C +ATOM 5563 HB1 TYR 78 -3.974 3.723 17.115 1.00 1.00 PROL H +ATOM 5564 HB2 TYR 78 -5.348 2.858 16.325 1.00 1.00 PROL H +ATOM 5565 CG TYR 78 -4.452 4.423 15.177 1.00 1.00 PROL C +ATOM 5566 CD1 TYR 78 -5.712 4.812 14.692 1.00 1.00 PROL C +ATOM 5567 HD1 TYR 78 -6.595 4.260 14.986 1.00 1.00 PROL H +ATOM 5568 CE1 TYR 78 -5.835 5.923 13.853 1.00 1.00 PROL C +ATOM 5569 HE1 TYR 78 -6.797 6.205 13.467 1.00 1.00 PROL H +ATOM 5570 CZ TYR 78 -4.714 6.672 13.505 1.00 1.00 PROL C +ATOM 5571 OH TYR 78 -4.915 7.791 12.678 1.00 1.00 PROL O +ATOM 5572 HH TYR 78 -4.049 8.136 12.387 1.00 1.00 PROL H +ATOM 5573 CD2 TYR 78 -3.322 5.176 14.812 1.00 1.00 PROL C +ATOM 5574 HD2 TYR 78 -2.352 4.891 15.192 1.00 1.00 PROL H +ATOM 5575 CE2 TYR 78 -3.451 6.302 13.981 1.00 1.00 PROL C +ATOM 5576 HE2 TYR 78 -2.575 6.874 13.716 1.00 1.00 PROL H +ATOM 5577 C TYR 78 -3.163 1.255 16.856 1.00 1.00 PROL C +ATOM 5578 O TYR 78 -2.224 1.420 17.621 1.00 1.00 PROL O +ATOM 5579 N GLY 79 -4.080 0.302 17.102 1.00 1.00 PROL N +ATOM 5580 HN GLY 79 -4.856 0.162 16.480 1.00 1.00 PROL H +ATOM 5581 CA GLY 79 -3.931 -0.612 18.215 1.00 1.00 PROL C +ATOM 5582 HA1 GLY 79 -2.916 -0.602 18.592 1.00 1.00 PROL H +ATOM 5583 HA2 GLY 79 -4.234 -1.593 17.889 1.00 1.00 PROL H +ATOM 5584 C GLY 79 -4.803 -0.185 19.337 1.00 1.00 PROL C +ATOM 5585 O GLY 79 -4.741 -0.744 20.426 1.00 1.00 PROL O +ATOM 5586 N ASP 80 -5.665 0.826 19.127 1.00 1.00 PROL N +ATOM 5587 HN ASP 80 -5.744 1.271 18.232 1.00 1.00 PROL H +ATOM 5588 CA ASP 80 -6.619 1.250 20.126 1.00 1.00 PROL C +ATOM 5589 HA ASP 80 -6.109 1.286 21.081 1.00 1.00 PROL H +ATOM 5590 CB ASP 80 -7.200 2.661 19.799 1.00 1.00 PROL C +ATOM 5591 HB1 ASP 80 -6.364 3.386 19.809 1.00 1.00 PROL H +ATOM 5592 HB2 ASP 80 -7.920 2.948 20.593 1.00 1.00 PROL H +ATOM 5593 CG ASP 80 -7.893 2.778 18.448 1.00 1.00 PROL C +ATOM 5594 OD1 ASP 80 -7.578 1.997 17.508 1.00 1.00 PROL O +ATOM 5595 OD2 ASP 80 -8.713 3.724 18.297 1.00 1.00 PROL O +ATOM 5596 C ASP 80 -7.740 0.243 20.293 1.00 1.00 PROL C +ATOM 5597 O ASP 80 -8.296 0.109 21.383 1.00 1.00 PROL O +ATOM 5598 N LEU 81 -8.063 -0.478 19.210 1.00 1.00 PROL N +ATOM 5599 HN LEU 81 -7.601 -0.272 18.350 1.00 1.00 PROL H +ATOM 5600 CA LEU 81 -9.098 -1.482 19.208 1.00 1.00 PROL C +ATOM 5601 HA LEU 81 -9.195 -1.900 20.203 1.00 1.00 PROL H +ATOM 5602 CB LEU 81 -10.438 -0.913 18.691 1.00 1.00 PROL C +ATOM 5603 HB1 LEU 81 -11.180 -1.732 18.573 1.00 1.00 PROL H +ATOM 5604 HB2 LEU 81 -10.253 -0.457 17.691 1.00 1.00 PROL H +ATOM 5605 CG LEU 81 -11.092 0.160 19.574 1.00 1.00 PROL C +ATOM 5606 HG LEU 81 -10.344 0.951 19.819 1.00 1.00 PROL H +ATOM 5607 CD1 LEU 81 -12.211 0.829 18.777 1.00 1.00 PROL C +ATOM 5608 HD11 LEU 81 -13.051 0.122 18.616 1.00 1.00 PROL H +ATOM 5609 HD12 LEU 81 -11.835 1.157 17.784 1.00 1.00 PROL H +ATOM 5610 HD13 LEU 81 -12.570 1.727 19.318 1.00 1.00 PROL H +ATOM 5611 CD2 LEU 81 -11.628 -0.447 20.879 1.00 1.00 PROL C +ATOM 5612 HD21 LEU 81 -10.795 -0.888 21.465 1.00 1.00 PROL H +ATOM 5613 HD22 LEU 81 -12.371 -1.240 20.653 1.00 1.00 PROL H +ATOM 5614 HD23 LEU 81 -12.119 0.335 21.495 1.00 1.00 PROL H +ATOM 5615 C LEU 81 -8.728 -2.605 18.269 1.00 1.00 PROL C +ATOM 5616 O LEU 81 -8.169 -2.368 17.197 1.00 1.00 PROL O +ATOM 5617 N TYR 82 -9.034 -3.858 18.646 1.00 1.00 PROL N +ATOM 5618 HN TYR 82 -9.436 -4.023 19.547 1.00 1.00 PROL H +ATOM 5619 CA TYR 82 -8.753 -5.002 17.805 1.00 1.00 PROL C +ATOM 5620 HA TYR 82 -9.165 -4.771 16.834 1.00 1.00 PROL H +ATOM 5621 CB TYR 82 -7.219 -5.251 17.671 1.00 1.00 PROL C +ATOM 5622 HB1 TYR 82 -6.773 -4.418 17.088 1.00 1.00 PROL H +ATOM 5623 HB2 TYR 82 -6.982 -6.189 17.133 1.00 1.00 PROL H +ATOM 5624 CG TYR 82 -6.536 -5.284 19.016 1.00 1.00 PROL C +ATOM 5625 CD1 TYR 82 -6.617 -6.430 19.824 1.00 1.00 PROL C +ATOM 5626 HD1 TYR 82 -7.172 -7.293 19.480 1.00 1.00 PROL H +ATOM 5627 CE1 TYR 82 -5.984 -6.468 21.073 1.00 1.00 PROL C +ATOM 5628 HE1 TYR 82 -6.060 -7.360 21.673 1.00 1.00 PROL H +ATOM 5629 CZ TYR 82 -5.253 -5.359 21.517 1.00 1.00 PROL C +ATOM 5630 OH TYR 82 -4.575 -5.375 22.745 1.00 1.00 PROL O +ATOM 5631 HH TYR 82 -4.542 -6.305 23.041 1.00 1.00 PROL H +ATOM 5632 CD2 TYR 82 -5.789 -4.183 19.471 1.00 1.00 PROL C +ATOM 5633 HD2 TYR 82 -5.707 -3.297 18.858 1.00 1.00 PROL H +ATOM 5634 CE2 TYR 82 -5.155 -4.218 20.720 1.00 1.00 PROL C +ATOM 5635 HE2 TYR 82 -4.586 -3.368 21.074 1.00 1.00 PROL H +ATOM 5636 C TYR 82 -9.487 -6.247 18.301 1.00 1.00 PROL C +ATOM 5637 O TYR 82 -9.796 -6.321 19.494 1.00 1.00 PROL O +ATOM 5638 N PRO 83 -9.771 -7.225 17.440 1.00 1.00 PROL N +ATOM 5639 CD PRO 83 -9.540 -7.184 15.989 1.00 1.00 PROL C +ATOM 5640 HD1 PRO 83 -8.544 -6.774 15.716 1.00 1.00 PROL H +ATOM 5641 HD2 PRO 83 -10.351 -6.583 15.519 1.00 1.00 PROL H +ATOM 5642 CA PRO 83 -10.444 -8.457 17.829 1.00 1.00 PROL C +ATOM 5643 HA PRO 83 -11.278 -8.236 18.477 1.00 1.00 PROL H +ATOM 5644 CB PRO 83 -10.843 -9.067 16.478 1.00 1.00 PROL C +ATOM 5645 HB1 PRO 83 -11.786 -8.587 16.130 1.00 1.00 PROL H +ATOM 5646 HB2 PRO 83 -11.001 -10.164 16.524 1.00 1.00 PROL H +ATOM 5647 CG PRO 83 -9.689 -8.642 15.573 1.00 1.00 PROL C +ATOM 5648 HG1 PRO 83 -8.762 -9.196 15.845 1.00 1.00 PROL H +ATOM 5649 HG2 PRO 83 -9.886 -8.801 14.502 1.00 1.00 PROL H +ATOM 5650 C PRO 83 -9.552 -9.433 18.560 1.00 1.00 PROL C +ATOM 5651 O PRO 83 -8.380 -9.583 18.216 1.00 1.00 PROL O +ATOM 5652 N VAL 84 -10.115 -10.156 19.536 1.00 1.00 PROL N +ATOM 5653 HN VAL 84 -11.084 -10.005 19.780 1.00 1.00 PROL H +ATOM 5654 CA VAL 84 -9.380 -11.161 20.281 1.00 1.00 PROL C +ATOM 5655 HA VAL 84 -8.343 -11.162 19.977 1.00 1.00 PROL H +ATOM 5656 CB VAL 84 -9.431 -10.889 21.789 1.00 1.00 PROL C +ATOM 5657 HB VAL 84 -8.853 -11.678 22.321 1.00 1.00 PROL H +ATOM 5658 CG1 VAL 84 -8.768 -9.525 22.083 1.00 1.00 PROL C +ATOM 5659 HG11 VAL 84 -9.405 -8.696 21.699 1.00 1.00 PROL H +ATOM 5660 HG12 VAL 84 -7.777 -9.441 21.591 1.00 1.00 PROL H +ATOM 5661 HG13 VAL 84 -8.661 -9.378 23.178 1.00 1.00 PROL H +ATOM 5662 CG2 VAL 84 -10.880 -10.909 22.315 1.00 1.00 PROL C +ATOM 5663 HG21 VAL 84 -11.428 -11.818 21.997 1.00 1.00 PROL H +ATOM 5664 HG22 VAL 84 -11.430 -10.022 21.939 1.00 1.00 PROL H +ATOM 5665 HG23 VAL 84 -10.903 -10.859 23.423 1.00 1.00 PROL H +ATOM 5666 C VAL 84 -9.906 -12.561 19.988 1.00 1.00 PROL C +ATOM 5667 O VAL 84 -9.262 -13.573 20.284 1.00 1.00 PROL O +ATOM 5668 N THR 85 -11.102 -12.667 19.373 1.00 1.00 PROL N +ATOM 5669 HN THR 85 -11.644 -11.850 19.136 1.00 1.00 PROL H +ATOM 5670 CA THR 85 -11.724 -13.961 19.106 1.00 1.00 PROL C +ATOM 5671 HA THR 85 -11.303 -14.692 19.784 1.00 1.00 PROL H +ATOM 5672 CB THR 85 -13.242 -14.001 19.274 1.00 1.00 PROL C +ATOM 5673 HB THR 85 -13.595 -15.054 19.194 1.00 1.00 PROL H +ATOM 5674 OG1 THR 85 -13.951 -13.232 18.310 1.00 1.00 PROL O +ATOM 5675 HG1 THR 85 -13.659 -12.296 18.440 1.00 1.00 PROL H +ATOM 5676 CG2 THR 85 -13.639 -13.505 20.662 1.00 1.00 PROL C +ATOM 5677 HG21 THR 85 -13.328 -12.449 20.809 1.00 1.00 PROL H +ATOM 5678 HG22 THR 85 -13.166 -14.137 21.442 1.00 1.00 PROL H +ATOM 5679 HG23 THR 85 -14.743 -13.561 20.768 1.00 1.00 PROL H +ATOM 5680 C THR 85 -11.433 -14.447 17.711 1.00 1.00 PROL C +ATOM 5681 O THR 85 -11.107 -13.692 16.804 1.00 1.00 PROL O +ATOM 5682 N LEU 86 -11.573 -15.763 17.480 1.00 1.00 PROL N +ATOM 5683 HN LEU 86 -11.853 -16.367 18.229 1.00 1.00 PROL H +ATOM 5684 CA LEU 86 -11.396 -16.358 16.173 1.00 1.00 PROL C +ATOM 5685 HA LEU 86 -10.370 -16.209 15.870 1.00 1.00 PROL H +ATOM 5686 CB LEU 86 -11.705 -17.870 16.273 1.00 1.00 PROL C +ATOM 5687 HB1 LEU 86 -12.689 -18.013 16.767 1.00 1.00 PROL H +ATOM 5688 HB2 LEU 86 -10.932 -18.341 16.922 1.00 1.00 PROL H +ATOM 5689 CG LEU 86 -11.742 -18.632 14.936 1.00 1.00 PROL C +ATOM 5690 HG LEU 86 -12.552 -18.229 14.281 1.00 1.00 PROL H +ATOM 5691 CD1 LEU 86 -10.398 -18.489 14.213 1.00 1.00 PROL C +ATOM 5692 HD11 LEU 86 -9.585 -18.905 14.845 1.00 1.00 PROL H +ATOM 5693 HD12 LEU 86 -10.172 -17.425 14.001 1.00 1.00 PROL H +ATOM 5694 HD13 LEU 86 -10.414 -19.038 13.250 1.00 1.00 PROL H +ATOM 5695 CD2 LEU 86 -12.064 -20.107 15.195 1.00 1.00 PROL C +ATOM 5696 HD21 LEU 86 -13.049 -20.205 15.699 1.00 1.00 PROL H +ATOM 5697 HD22 LEU 86 -11.282 -20.545 15.849 1.00 1.00 PROL H +ATOM 5698 HD23 LEU 86 -12.097 -20.666 14.238 1.00 1.00 PROL H +ATOM 5699 C LEU 86 -12.277 -15.763 15.085 1.00 1.00 PROL C +ATOM 5700 O LEU 86 -11.804 -15.326 14.037 1.00 1.00 PROL O +ATOM 5701 N TRP 87 -13.589 -15.660 15.332 1.00 1.00 PROL N +ATOM 5702 HN TRP 87 -13.964 -16.000 16.197 1.00 1.00 PROL H +ATOM 5703 CA TRP 87 -14.518 -15.088 14.393 1.00 1.00 PROL C +ATOM 5704 HA TRP 87 -14.284 -15.499 13.433 1.00 1.00 PROL H +ATOM 5705 CB TRP 87 -15.976 -15.422 14.767 1.00 1.00 PROL C +ATOM 5706 HB1 TRP 87 -16.669 -14.931 14.048 1.00 1.00 PROL H +ATOM 5707 HB2 TRP 87 -16.173 -15.009 15.783 1.00 1.00 PROL H +ATOM 5708 CG TRP 87 -16.267 -16.892 14.769 1.00 1.00 PROL C +ATOM 5709 CD1 TRP 87 -17.002 -17.562 15.715 1.00 1.00 PROL C +ATOM 5710 HD1 TRP 87 -17.475 -17.088 16.569 1.00 1.00 PROL H +ATOM 5711 NE1 TRP 87 -17.023 -18.900 15.422 1.00 1.00 PROL N +ATOM 5712 HE1 TRP 87 -17.441 -19.592 15.962 1.00 1.00 PROL H +ATOM 5713 CE2 TRP 87 -16.294 -19.132 14.281 1.00 1.00 PROL C +ATOM 5714 CD2 TRP 87 -15.802 -17.884 13.830 1.00 1.00 PROL C +ATOM 5715 CE3 TRP 87 -15.033 -17.838 12.661 1.00 1.00 PROL C +ATOM 5716 HE3 TRP 87 -14.654 -16.930 12.234 1.00 1.00 PROL H +ATOM 5717 CZ3 TRP 87 -14.753 -19.022 11.984 1.00 1.00 PROL C +ATOM 5718 HZ3 TRP 87 -14.148 -18.988 11.086 1.00 1.00 PROL H +ATOM 5719 CZ2 TRP 87 -16.028 -20.312 13.594 1.00 1.00 PROL C +ATOM 5720 HZ2 TRP 87 -16.414 -21.264 13.918 1.00 1.00 PROL H +ATOM 5721 CH2 TRP 87 -15.243 -20.237 12.440 1.00 1.00 PROL C +ATOM 5722 HH2 TRP 87 -15.022 -21.137 11.881 1.00 1.00 PROL H +ATOM 5723 C TRP 87 -14.327 -13.620 14.165 1.00 1.00 PROL C +ATOM 5724 O TRP 87 -14.461 -13.134 13.046 1.00 1.00 PROL O +ATOM 5725 N GLY 88 -13.948 -12.876 15.216 1.00 1.00 PROL N +ATOM 5726 HN GLY 88 -13.807 -13.279 16.127 1.00 1.00 PROL H +ATOM 5727 CA GLY 88 -13.690 -11.454 15.079 1.00 1.00 PROL C +ATOM 5728 HA1 GLY 88 -13.501 -11.058 16.064 1.00 1.00 PROL H +ATOM 5729 HA2 GLY 88 -14.537 -10.992 14.590 1.00 1.00 PROL H +ATOM 5730 C GLY 88 -12.468 -11.210 14.245 1.00 1.00 PROL C +ATOM 5731 O GLY 88 -12.393 -10.275 13.452 1.00 1.00 PROL O +ATOM 5732 N ARG 89 -11.465 -12.086 14.386 1.00 1.00 PROL N +ATOM 5733 HN ARG 89 -11.536 -12.849 15.035 1.00 1.00 PROL H +ATOM 5734 CA ARG 89 -10.276 -12.048 13.575 1.00 1.00 PROL C +ATOM 5735 HA ARG 89 -9.926 -11.025 13.551 1.00 1.00 PROL H +ATOM 5736 CB ARG 89 -9.177 -12.911 14.205 1.00 1.00 PROL C +ATOM 5737 HB1 ARG 89 -8.321 -13.011 13.501 1.00 1.00 PROL H +ATOM 5738 HB2 ARG 89 -9.579 -13.929 14.404 1.00 1.00 PROL H +ATOM 5739 CG ARG 89 -8.655 -12.283 15.508 1.00 1.00 PROL C +ATOM 5740 HG1 ARG 89 -9.509 -11.989 16.158 1.00 1.00 PROL H +ATOM 5741 HG2 ARG 89 -8.105 -11.352 15.251 1.00 1.00 PROL H +ATOM 5742 CD ARG 89 -7.766 -13.248 16.275 1.00 1.00 PROL C +ATOM 5743 HD1 ARG 89 -6.977 -13.651 15.604 1.00 1.00 PROL H +ATOM 5744 HD2 ARG 89 -8.382 -14.078 16.697 1.00 1.00 PROL H +ATOM 5745 NE ARG 89 -7.117 -12.498 17.380 1.00 1.00 PROL N +ATOM 5746 HE ARG 89 -7.256 -11.506 17.482 1.00 1.00 PROL H +ATOM 5747 CZ ARG 89 -6.342 -13.080 18.279 1.00 1.00 PROL C +ATOM 5748 NH1 ARG 89 -6.066 -14.369 18.241 1.00 1.00 PROL N +ATOM 5749 HH11 ARG 89 -6.451 -14.872 17.484 1.00 1.00 PROL H +ATOM 5750 HH12 ARG 89 -5.647 -14.779 19.046 1.00 1.00 PROL H +ATOM 5751 NH2 ARG 89 -5.845 -12.352 19.244 1.00 1.00 PROL N +ATOM 5752 HH21 ARG 89 -5.260 -12.801 19.914 1.00 1.00 PROL H +ATOM 5753 HH22 ARG 89 -5.913 -11.338 19.188 1.00 1.00 PROL H +ATOM 5754 C ARG 89 -10.505 -12.423 12.134 1.00 1.00 PROL C +ATOM 5755 O ARG 89 -9.957 -11.812 11.224 1.00 1.00 PROL O +ATOM 5756 N CYS 90 -11.370 -13.420 11.872 1.00 1.00 PROL N +ATOM 5757 HN CYS 90 -11.808 -13.930 12.613 1.00 1.00 PROL H +ATOM 5758 CA CYS 90 -11.766 -13.748 10.515 1.00 1.00 PROL C +ATOM 5759 HA CYS 90 -10.863 -13.937 9.946 1.00 1.00 PROL H +ATOM 5760 CB CYS 90 -12.684 -14.990 10.450 1.00 1.00 PROL C +ATOM 5761 HB1 CYS 90 -13.087 -15.089 9.416 1.00 1.00 PROL H +ATOM 5762 HB2 CYS 90 -13.545 -14.831 11.135 1.00 1.00 PROL H +ATOM 5763 SG CYS 90 -11.806 -16.523 10.892 1.00 1.00 PROL S +ATOM 5764 HG1 CYS 90 -11.832 -16.310 12.203 1.00 1.00 PROL H +ATOM 5765 C CYS 90 -12.466 -12.593 9.837 1.00 1.00 PROL C +ATOM 5766 O CYS 90 -12.177 -12.268 8.688 1.00 1.00 PROL O +ATOM 5767 N VAL 91 -13.364 -11.899 10.573 1.00 1.00 PROL N +ATOM 5768 HN VAL 91 -13.583 -12.190 11.506 1.00 1.00 PROL H +ATOM 5769 CA VAL 91 -14.021 -10.694 10.094 1.00 1.00 PROL C +ATOM 5770 HA VAL 91 -14.551 -10.945 9.186 1.00 1.00 PROL H +ATOM 5771 CB VAL 91 -15.000 -10.111 11.116 1.00 1.00 PROL C +ATOM 5772 HB VAL 91 -14.499 -10.026 12.108 1.00 1.00 PROL H +ATOM 5773 CG1 VAL 91 -15.478 -8.707 10.687 1.00 1.00 PROL C +ATOM 5774 HG11 VAL 91 -15.849 -8.732 9.641 1.00 1.00 PROL H +ATOM 5775 HG12 VAL 91 -14.665 -7.954 10.761 1.00 1.00 PROL H +ATOM 5776 HG13 VAL 91 -16.307 -8.369 11.346 1.00 1.00 PROL H +ATOM 5777 CG2 VAL 91 -16.216 -11.041 11.268 1.00 1.00 PROL C +ATOM 5778 HG21 VAL 91 -15.903 -12.088 11.449 1.00 1.00 PROL H +ATOM 5779 HG22 VAL 91 -16.842 -11.013 10.353 1.00 1.00 PROL H +ATOM 5780 HG23 VAL 91 -16.835 -10.710 12.130 1.00 1.00 PROL H +ATOM 5781 C VAL 91 -13.004 -9.633 9.745 1.00 1.00 PROL C +ATOM 5782 O VAL 91 -13.059 -9.017 8.680 1.00 1.00 PROL O +ATOM 5783 N ALA 92 -11.995 -9.443 10.619 1.00 1.00 PROL N +ATOM 5784 HN ALA 92 -11.967 -9.966 11.473 1.00 1.00 PROL H +ATOM 5785 CA ALA 92 -10.930 -8.498 10.399 1.00 1.00 PROL C +ATOM 5786 HA ALA 92 -11.372 -7.517 10.284 1.00 1.00 PROL H +ATOM 5787 CB ALA 92 -9.954 -8.496 11.584 1.00 1.00 PROL C +ATOM 5788 HB1 ALA 92 -9.362 -9.434 11.629 1.00 1.00 PROL H +ATOM 5789 HB2 ALA 92 -10.525 -8.398 12.529 1.00 1.00 PROL H +ATOM 5790 HB3 ALA 92 -9.254 -7.635 11.509 1.00 1.00 PROL H +ATOM 5791 C ALA 92 -10.165 -8.776 9.132 1.00 1.00 PROL C +ATOM 5792 O ALA 92 -9.930 -7.869 8.346 1.00 1.00 PROL O +ATOM 5793 N VAL 93 -9.836 -10.048 8.846 1.00 1.00 PROL N +ATOM 5794 HN VAL 93 -10.093 -10.794 9.463 1.00 1.00 PROL H +ATOM 5795 CA VAL 93 -9.149 -10.418 7.620 1.00 1.00 PROL C +ATOM 5796 HA VAL 93 -8.240 -9.835 7.580 1.00 1.00 PROL H +ATOM 5797 CB VAL 93 -8.776 -11.897 7.574 1.00 1.00 PROL C +ATOM 5798 HB VAL 93 -9.686 -12.530 7.697 1.00 1.00 PROL H +ATOM 5799 CG1 VAL 93 -8.105 -12.238 6.230 1.00 1.00 PROL C +ATOM 5800 HG11 VAL 93 -7.281 -11.522 6.024 1.00 1.00 PROL H +ATOM 5801 HG12 VAL 93 -8.831 -12.200 5.392 1.00 1.00 PROL H +ATOM 5802 HG13 VAL 93 -7.677 -13.262 6.268 1.00 1.00 PROL H +ATOM 5803 CG2 VAL 93 -7.798 -12.211 8.718 1.00 1.00 PROL C +ATOM 5804 HG21 VAL 93 -8.292 -12.167 9.702 1.00 1.00 PROL H +ATOM 5805 HG22 VAL 93 -6.964 -11.480 8.725 1.00 1.00 PROL H +ATOM 5806 HG23 VAL 93 -7.383 -13.234 8.593 1.00 1.00 PROL H +ATOM 5807 C VAL 93 -9.941 -10.040 6.381 1.00 1.00 PROL C +ATOM 5808 O VAL 93 -9.393 -9.509 5.413 1.00 1.00 PROL O +ATOM 5809 N VAL 94 -11.271 -10.255 6.400 1.00 1.00 PROL N +ATOM 5810 HN VAL 94 -11.711 -10.635 7.215 1.00 1.00 PROL H +ATOM 5811 CA VAL 94 -12.130 -9.856 5.299 1.00 1.00 PROL C +ATOM 5812 HA VAL 94 -11.737 -10.311 4.400 1.00 1.00 PROL H +ATOM 5813 CB VAL 94 -13.573 -10.309 5.498 1.00 1.00 PROL C +ATOM 5814 HB VAL 94 -13.984 -9.879 6.441 1.00 1.00 PROL H +ATOM 5815 CG1 VAL 94 -14.451 -9.852 4.314 1.00 1.00 PROL C +ATOM 5816 HG11 VAL 94 -13.983 -10.148 3.351 1.00 1.00 PROL H +ATOM 5817 HG12 VAL 94 -14.596 -8.751 4.316 1.00 1.00 PROL H +ATOM 5818 HG13 VAL 94 -15.451 -10.332 4.378 1.00 1.00 PROL H +ATOM 5819 CG2 VAL 94 -13.614 -11.843 5.606 1.00 1.00 PROL C +ATOM 5820 HG21 VAL 94 -13.013 -12.203 6.464 1.00 1.00 PROL H +ATOM 5821 HG22 VAL 94 -13.217 -12.306 4.679 1.00 1.00 PROL H +ATOM 5822 HG23 VAL 94 -14.662 -12.182 5.754 1.00 1.00 PROL H +ATOM 5823 C VAL 94 -12.097 -8.357 5.073 1.00 1.00 PROL C +ATOM 5824 O VAL 94 -11.985 -7.888 3.941 1.00 1.00 PROL O +ATOM 5825 N VAL 95 -12.150 -7.569 6.167 1.00 1.00 PROL N +ATOM 5826 HN VAL 95 -12.219 -7.988 7.074 1.00 1.00 PROL H +ATOM 5827 CA VAL 95 -12.061 -6.121 6.119 1.00 1.00 PROL C +ATOM 5828 HA VAL 95 -12.840 -5.762 5.461 1.00 1.00 PROL H +ATOM 5829 CB VAL 95 -12.253 -5.502 7.501 1.00 1.00 PROL C +ATOM 5830 HB VAL 95 -11.523 -5.937 8.224 1.00 1.00 PROL H +ATOM 5831 CG1 VAL 95 -12.039 -3.979 7.440 1.00 1.00 PROL C +ATOM 5832 HG11 VAL 95 -12.658 -3.534 6.631 1.00 1.00 PROL H +ATOM 5833 HG12 VAL 95 -10.975 -3.717 7.269 1.00 1.00 PROL H +ATOM 5834 HG13 VAL 95 -12.351 -3.516 8.399 1.00 1.00 PROL H +ATOM 5835 CG2 VAL 95 -13.674 -5.809 8.006 1.00 1.00 PROL C +ATOM 5836 HG21 VAL 95 -13.851 -6.899 8.084 1.00 1.00 PROL H +ATOM 5837 HG22 VAL 95 -14.432 -5.383 7.316 1.00 1.00 PROL H +ATOM 5838 HG23 VAL 95 -13.825 -5.362 9.012 1.00 1.00 PROL H +ATOM 5839 C VAL 95 -10.744 -5.641 5.537 1.00 1.00 PROL C +ATOM 5840 O VAL 95 -10.708 -4.785 4.652 1.00 1.00 PROL O +ATOM 5841 N MET 96 -9.621 -6.234 5.995 1.00 1.00 PROL N +ATOM 5842 HN MET 96 -9.691 -6.940 6.705 1.00 1.00 PROL H +ATOM 5843 CA MET 96 -8.295 -5.914 5.506 1.00 1.00 PROL C +ATOM 5844 HA MET 96 -8.103 -4.866 5.692 1.00 1.00 PROL H +ATOM 5845 CB MET 96 -7.219 -6.796 6.198 1.00 1.00 PROL C +ATOM 5846 HB1 MET 96 -6.223 -6.558 5.758 1.00 1.00 PROL H +ATOM 5847 HB2 MET 96 -7.440 -7.868 5.989 1.00 1.00 PROL H +ATOM 5848 CG MET 96 -7.094 -6.614 7.720 1.00 1.00 PROL C +ATOM 5849 HG1 MET 96 -8.086 -6.689 8.182 1.00 1.00 PROL H +ATOM 5850 HG2 MET 96 -6.775 -5.574 7.931 1.00 1.00 PROL H +ATOM 5851 SD MET 96 -5.982 -7.844 8.487 1.00 1.00 PROL S +ATOM 5852 CE MET 96 -6.216 -7.425 10.239 1.00 1.00 PROL C +ATOM 5853 HE1 MET 96 -7.272 -7.572 10.546 1.00 1.00 PROL H +ATOM 5854 HE2 MET 96 -5.949 -6.368 10.443 1.00 1.00 PROL H +ATOM 5855 HE3 MET 96 -5.585 -8.071 10.888 1.00 1.00 PROL H +ATOM 5856 C MET 96 -8.147 -6.158 4.019 1.00 1.00 PROL C +ATOM 5857 O MET 96 -7.738 -5.278 3.263 1.00 1.00 PROL O +ATOM 5858 N VAL 97 -8.531 -7.366 3.559 1.00 1.00 PROL N +ATOM 5859 HN VAL 97 -8.878 -8.067 4.188 1.00 1.00 PROL H +ATOM 5860 CA VAL 97 -8.451 -7.740 2.158 1.00 1.00 PROL C +ATOM 5861 HA VAL 97 -7.434 -7.576 1.827 1.00 1.00 PROL H +ATOM 5862 CB VAL 97 -8.826 -9.200 1.921 1.00 1.00 PROL C +ATOM 5863 HB VAL 97 -9.835 -9.405 2.352 1.00 1.00 PROL H +ATOM 5864 CG1 VAL 97 -8.856 -9.510 0.411 1.00 1.00 PROL C +ATOM 5865 HG11 VAL 97 -7.918 -9.157 -0.070 1.00 1.00 PROL H +ATOM 5866 HG12 VAL 97 -9.712 -9.014 -0.093 1.00 1.00 PROL H +ATOM 5867 HG13 VAL 97 -8.951 -10.602 0.244 1.00 1.00 PROL H +ATOM 5868 CG2 VAL 97 -7.798 -10.116 2.607 1.00 1.00 PROL C +ATOM 5869 HG21 VAL 97 -7.767 -9.939 3.700 1.00 1.00 PROL H +ATOM 5870 HG22 VAL 97 -6.785 -9.941 2.189 1.00 1.00 PROL H +ATOM 5871 HG23 VAL 97 -8.076 -11.178 2.433 1.00 1.00 PROL H +ATOM 5872 C VAL 97 -9.311 -6.861 1.289 1.00 1.00 PROL C +ATOM 5873 O VAL 97 -8.889 -6.409 0.227 1.00 1.00 PROL O +ATOM 5874 N ALA 98 -10.545 -6.560 1.737 1.00 1.00 PROL N +ATOM 5875 HN ALA 98 -10.858 -6.903 2.627 1.00 1.00 PROL H +ATOM 5876 CA ALA 98 -11.447 -5.700 1.005 1.00 1.00 PROL C +ATOM 5877 HA ALA 98 -11.565 -6.113 0.012 1.00 1.00 PROL H +ATOM 5878 CB ALA 98 -12.815 -5.638 1.702 1.00 1.00 PROL C +ATOM 5879 HB1 ALA 98 -12.723 -5.211 2.724 1.00 1.00 PROL H +ATOM 5880 HB2 ALA 98 -13.239 -6.659 1.789 1.00 1.00 PROL H +ATOM 5881 HB3 ALA 98 -13.529 -5.013 1.121 1.00 1.00 PROL H +ATOM 5882 C ALA 98 -10.904 -4.296 0.844 1.00 1.00 PROL C +ATOM 5883 O ALA 98 -10.958 -3.712 -0.241 1.00 1.00 PROL O +ATOM 5884 N GLY 99 -10.319 -3.740 1.927 1.00 1.00 PROL N +ATOM 5885 HN GLY 99 -10.261 -4.253 2.792 1.00 1.00 PROL H +ATOM 5886 CA GLY 99 -9.708 -2.424 1.875 1.00 1.00 PROL C +ATOM 5887 HA1 GLY 99 -9.365 -2.187 2.866 1.00 1.00 PROL H +ATOM 5888 HA2 GLY 99 -10.437 -1.721 1.497 1.00 1.00 PROL H +ATOM 5889 C GLY 99 -8.522 -2.382 0.959 1.00 1.00 PROL C +ATOM 5890 O GLY 99 -8.471 -1.577 0.031 1.00 1.00 PROL O +ATOM 5891 N ILE 100 -7.561 -3.314 1.127 1.00 1.00 PROL N +ATOM 5892 HN ILE 100 -7.629 -4.004 1.855 1.00 1.00 PROL H +ATOM 5893 CA ILE 100 -6.379 -3.352 0.277 1.00 1.00 PROL C +ATOM 5894 HA ILE 100 -5.868 -2.403 0.365 1.00 1.00 PROL H +ATOM 5895 CB ILE 100 -5.420 -4.471 0.683 1.00 1.00 PROL C +ATOM 5896 HB ILE 100 -5.964 -5.446 0.672 1.00 1.00 PROL H +ATOM 5897 CG2 ILE 100 -4.230 -4.550 -0.305 1.00 1.00 PROL C +ATOM 5898 HG21 ILE 100 -3.665 -3.593 -0.290 1.00 1.00 PROL H +ATOM 5899 HG22 ILE 100 -4.548 -4.756 -1.344 1.00 1.00 PROL H +ATOM 5900 HG23 ILE 100 -3.540 -5.361 -0.001 1.00 1.00 PROL H +ATOM 5901 CG1 ILE 100 -4.901 -4.228 2.118 1.00 1.00 PROL C +ATOM 5902 HG11 ILE 100 -5.749 -4.043 2.809 1.00 1.00 PROL H +ATOM 5903 HG12 ILE 100 -4.287 -3.299 2.108 1.00 1.00 PROL H +ATOM 5904 CD ILE 100 -4.068 -5.382 2.679 1.00 1.00 PROL C +ATOM 5905 HD1 ILE 100 -3.155 -5.558 2.070 1.00 1.00 PROL H +ATOM 5906 HD2 ILE 100 -4.653 -6.325 2.720 1.00 1.00 PROL H +ATOM 5907 HD3 ILE 100 -3.728 -5.123 3.704 1.00 1.00 PROL H +ATOM 5908 C ILE 100 -6.741 -3.513 -1.184 1.00 1.00 PROL C +ATOM 5909 O ILE 100 -6.280 -2.759 -2.037 1.00 1.00 PROL O +ATOM 5910 N THR 101 -7.641 -4.455 -1.506 1.00 1.00 PROL N +ATOM 5911 HN THR 101 -8.032 -5.064 -0.810 1.00 1.00 PROL H +ATOM 5912 CA THR 101 -8.096 -4.671 -2.870 1.00 1.00 PROL C +ATOM 5913 HA THR 101 -7.228 -4.871 -3.485 1.00 1.00 PROL H +ATOM 5914 CB THR 101 -9.057 -5.851 -2.946 1.00 1.00 PROL C +ATOM 5915 HB THR 101 -9.940 -5.686 -2.283 1.00 1.00 PROL H +ATOM 5916 OG1 THR 101 -8.414 -7.044 -2.520 1.00 1.00 PROL O +ATOM 5917 HG1 THR 101 -7.487 -6.943 -2.743 1.00 1.00 PROL H +ATOM 5918 CG2 THR 101 -9.525 -6.088 -4.385 1.00 1.00 PROL C +ATOM 5919 HG21 THR 101 -8.649 -6.133 -5.068 1.00 1.00 PROL H +ATOM 5920 HG22 THR 101 -10.199 -5.274 -4.723 1.00 1.00 PROL H +ATOM 5921 HG23 THR 101 -10.079 -7.048 -4.456 1.00 1.00 PROL H +ATOM 5922 C THR 101 -8.765 -3.459 -3.480 1.00 1.00 PROL C +ATOM 5923 O THR 101 -8.516 -3.077 -4.621 1.00 1.00 PROL O +ATOM 5924 N SER 102 -9.643 -2.793 -2.710 1.00 1.00 PROL N +ATOM 5925 HN SER 102 -9.817 -3.086 -1.769 1.00 1.00 PROL H +ATOM 5926 CA SER 102 -10.350 -1.615 -3.175 1.00 1.00 PROL C +ATOM 5927 HA SER 102 -10.826 -1.868 -4.112 1.00 1.00 PROL H +ATOM 5928 CB SER 102 -11.426 -1.161 -2.170 1.00 1.00 PROL C +ATOM 5929 HB1 SER 102 -11.932 -0.227 -2.505 1.00 1.00 PROL H +ATOM 5930 HB2 SER 102 -10.969 -0.980 -1.171 1.00 1.00 PROL H +ATOM 5931 OG SER 102 -12.405 -2.184 -2.042 1.00 1.00 PROL O +ATOM 5932 HG1 SER 102 -11.995 -2.878 -1.499 1.00 1.00 PROL H +ATOM 5933 C SER 102 -9.462 -0.439 -3.469 1.00 1.00 PROL C +ATOM 5934 O SER 102 -9.554 0.170 -4.531 1.00 1.00 PROL O +ATOM 5935 N PHE 103 -8.525 -0.107 -2.558 1.00 1.00 PROL N +ATOM 5936 HN PHE 103 -8.465 -0.587 -1.676 1.00 1.00 PROL H +ATOM 5937 CA PHE 103 -7.593 0.983 -2.799 1.00 1.00 PROL C +ATOM 5938 HA PHE 103 -8.159 1.836 -3.154 1.00 1.00 PROL H +ATOM 5939 CB PHE 103 -6.797 1.371 -1.530 1.00 1.00 PROL C +ATOM 5940 HB1 PHE 103 -6.002 2.107 -1.779 1.00 1.00 PROL H +ATOM 5941 HB2 PHE 103 -6.319 0.460 -1.105 1.00 1.00 PROL H +ATOM 5942 CG PHE 103 -7.684 1.997 -0.486 1.00 1.00 PROL C +ATOM 5943 CD1 PHE 103 -8.007 1.301 0.686 1.00 1.00 PROL C +ATOM 5944 HD1 PHE 103 -7.606 0.320 0.840 1.00 1.00 PROL H +ATOM 5945 CE1 PHE 103 -8.804 1.867 1.683 1.00 1.00 PROL C +ATOM 5946 HE1 PHE 103 -9.065 1.286 2.558 1.00 1.00 PROL H +ATOM 5947 CZ PHE 103 -9.236 3.189 1.546 1.00 1.00 PROL C +ATOM 5948 HZ PHE 103 -9.825 3.642 2.329 1.00 1.00 PROL H +ATOM 5949 CD2 PHE 103 -8.114 3.329 -0.606 1.00 1.00 PROL C +ATOM 5950 HD2 PHE 103 -7.833 3.907 -1.472 1.00 1.00 PROL H +ATOM 5951 CE2 PHE 103 -8.881 3.924 0.405 1.00 1.00 PROL C +ATOM 5952 HE2 PHE 103 -9.193 4.954 0.309 1.00 1.00 PROL H +ATOM 5953 C PHE 103 -6.601 0.655 -3.895 1.00 1.00 PROL C +ATOM 5954 O PHE 103 -6.168 1.534 -4.646 1.00 1.00 PROL O +ATOM 5955 N GLY 104 -6.268 -0.642 -4.038 1.00 1.00 PROL N +ATOM 5956 HN GLY 104 -6.628 -1.336 -3.408 1.00 1.00 PROL H +ATOM 5957 CA GLY 104 -5.373 -1.116 -5.075 1.00 1.00 PROL C +ATOM 5958 HA1 GLY 104 -5.181 -2.155 -4.873 1.00 1.00 PROL H +ATOM 5959 HA2 GLY 104 -4.473 -0.521 -5.064 1.00 1.00 PROL H +ATOM 5960 C GLY 104 -6.009 -1.000 -6.427 1.00 1.00 PROL C +ATOM 5961 O GLY 104 -5.378 -0.671 -7.429 1.00 1.00 PROL O +ATOM 5962 N LEU 105 -7.328 -1.236 -6.503 1.00 1.00 PROL N +ATOM 5963 HN LEU 105 -7.834 -1.562 -5.697 1.00 1.00 PROL H +ATOM 5964 CA LEU 105 -8.074 -1.094 -7.726 1.00 1.00 PROL C +ATOM 5965 HA LEU 105 -7.540 -1.627 -8.502 1.00 1.00 PROL H +ATOM 5966 CB LEU 105 -9.471 -1.718 -7.571 1.00 1.00 PROL C +ATOM 5967 HB1 LEU 105 -10.068 -1.156 -6.820 1.00 1.00 PROL H +ATOM 5968 HB2 LEU 105 -9.329 -2.747 -7.171 1.00 1.00 PROL H +ATOM 5969 CG LEU 105 -10.257 -1.819 -8.888 1.00 1.00 PROL C +ATOM 5970 HG LEU 105 -9.531 -1.940 -9.725 1.00 1.00 PROL H +ATOM 5971 CD1 LEU 105 -11.165 -3.057 -8.879 1.00 1.00 PROL C +ATOM 5972 HD11 LEU 105 -11.880 -3.001 -8.032 1.00 1.00 PROL H +ATOM 5973 HD12 LEU 105 -10.550 -3.976 -8.766 1.00 1.00 PROL H +ATOM 5974 HD13 LEU 105 -11.736 -3.130 -9.828 1.00 1.00 PROL H +ATOM 5975 CD2 LEU 105 -11.073 -0.550 -9.128 1.00 1.00 PROL C +ATOM 5976 HD21 LEU 105 -10.437 0.327 -9.359 1.00 1.00 PROL H +ATOM 5977 HD22 LEU 105 -11.651 -0.326 -8.208 1.00 1.00 PROL H +ATOM 5978 HD23 LEU 105 -11.769 -0.679 -9.977 1.00 1.00 PROL H +ATOM 5979 C LEU 105 -8.144 0.347 -8.175 1.00 1.00 PROL C +ATOM 5980 O LEU 105 -8.058 0.656 -9.362 1.00 1.00 PROL O +ATOM 5981 N VAL 106 -8.255 1.295 -7.220 1.00 1.00 PROL N +ATOM 5982 HN VAL 106 -8.295 1.019 -6.262 1.00 1.00 PROL H +ATOM 5983 CA VAL 106 -8.245 2.714 -7.530 1.00 1.00 PROL C +ATOM 5984 HA VAL 106 -9.017 2.892 -8.269 1.00 1.00 PROL H +ATOM 5985 CB VAL 106 -8.499 3.595 -6.315 1.00 1.00 PROL C +ATOM 5986 HB VAL 106 -7.764 3.364 -5.512 1.00 1.00 PROL H +ATOM 5987 CG1 VAL 106 -8.374 5.082 -6.700 1.00 1.00 PROL C +ATOM 5988 HG11 VAL 106 -8.993 5.299 -7.598 1.00 1.00 PROL H +ATOM 5989 HG12 VAL 106 -7.321 5.364 -6.920 1.00 1.00 PROL H +ATOM 5990 HG13 VAL 106 -8.734 5.724 -5.868 1.00 1.00 PROL H +ATOM 5991 CG2 VAL 106 -9.910 3.319 -5.776 1.00 1.00 PROL C +ATOM 5992 HG21 VAL 106 -10.028 2.260 -5.476 1.00 1.00 PROL H +ATOM 5993 HG22 VAL 106 -10.676 3.544 -6.546 1.00 1.00 PROL H +ATOM 5994 HG23 VAL 106 -10.110 3.955 -4.886 1.00 1.00 PROL H +ATOM 5995 C VAL 106 -6.931 3.103 -8.160 1.00 1.00 PROL C +ATOM 5996 O VAL 106 -6.881 3.768 -9.191 1.00 1.00 PROL O +ATOM 5997 N THR 107 -5.818 2.600 -7.591 1.00 1.00 PROL N +ATOM 5998 HN THR 107 -5.904 2.012 -6.790 1.00 1.00 PROL H +ATOM 5999 CA THR 107 -4.482 2.816 -8.128 1.00 1.00 PROL C +ATOM 6000 HA THR 107 -4.294 3.882 -8.150 1.00 1.00 PROL H +ATOM 6001 CB THR 107 -3.415 2.120 -7.301 1.00 1.00 PROL C +ATOM 6002 HB THR 107 -3.639 1.032 -7.181 1.00 1.00 PROL H +ATOM 6003 OG1 THR 107 -3.348 2.728 -6.026 1.00 1.00 PROL O +ATOM 6004 HG1 THR 107 -4.165 3.222 -5.918 1.00 1.00 PROL H +ATOM 6005 CG2 THR 107 -2.021 2.269 -7.923 1.00 1.00 PROL C +ATOM 6006 HG21 THR 107 -1.827 3.341 -8.133 1.00 1.00 PROL H +ATOM 6007 HG22 THR 107 -1.922 1.685 -8.859 1.00 1.00 PROL H +ATOM 6008 HG23 THR 107 -1.249 1.915 -7.206 1.00 1.00 PROL H +ATOM 6009 C THR 107 -4.350 2.310 -9.537 1.00 1.00 PROL C +ATOM 6010 O THR 107 -3.822 2.986 -10.421 1.00 1.00 PROL O +ATOM 6011 N ALA 108 -4.877 1.101 -9.794 1.00 1.00 PROL N +ATOM 6012 HN ALA 108 -5.310 0.557 -9.072 1.00 1.00 PROL H +ATOM 6013 CA ALA 108 -4.895 0.499 -11.103 1.00 1.00 PROL C +ATOM 6014 HA ALA 108 -3.877 0.478 -11.471 1.00 1.00 PROL H +ATOM 6015 CB ALA 108 -5.451 -0.932 -11.007 1.00 1.00 PROL C +ATOM 6016 HB1 ALA 108 -6.433 -0.950 -10.491 1.00 1.00 PROL H +ATOM 6017 HB2 ALA 108 -4.742 -1.585 -10.455 1.00 1.00 PROL H +ATOM 6018 HB3 ALA 108 -5.597 -1.355 -12.021 1.00 1.00 PROL H +ATOM 6019 C ALA 108 -5.694 1.297 -12.112 1.00 1.00 PROL C +ATOM 6020 O ALA 108 -5.309 1.417 -13.270 1.00 1.00 PROL O +ATOM 6021 N ALA 109 -6.833 1.875 -11.691 1.00 1.00 PROL N +ATOM 6022 HN ALA 109 -7.136 1.774 -10.744 1.00 1.00 PROL H +ATOM 6023 CA ALA 109 -7.628 2.745 -12.519 1.00 1.00 PROL C +ATOM 6024 HA ALA 109 -7.804 2.224 -13.450 1.00 1.00 PROL H +ATOM 6025 CB ALA 109 -8.963 3.064 -11.826 1.00 1.00 PROL C +ATOM 6026 HB1 ALA 109 -8.802 3.622 -10.881 1.00 1.00 PROL H +ATOM 6027 HB2 ALA 109 -9.498 2.119 -11.593 1.00 1.00 PROL H +ATOM 6028 HB3 ALA 109 -9.608 3.675 -12.499 1.00 1.00 PROL H +ATOM 6029 C ALA 109 -6.912 4.028 -12.875 1.00 1.00 PROL C +ATOM 6030 O ALA 109 -6.948 4.484 -14.016 1.00 1.00 PROL O +ATOM 6031 N LEU 110 -6.197 4.631 -11.901 1.00 1.00 PROL N +ATOM 6032 HN LEU 110 -6.171 4.247 -10.975 1.00 1.00 PROL H +ATOM 6033 CA LEU 110 -5.407 5.815 -12.140 1.00 1.00 PROL C +ATOM 6034 HA LEU 110 -6.057 6.554 -12.588 1.00 1.00 PROL H +ATOM 6035 CB LEU 110 -4.801 6.354 -10.829 1.00 1.00 PROL C +ATOM 6036 HB1 LEU 110 -4.134 7.218 -11.060 1.00 1.00 PROL H +ATOM 6037 HB2 LEU 110 -4.186 5.559 -10.354 1.00 1.00 PROL H +ATOM 6038 CG LEU 110 -5.838 6.853 -9.808 1.00 1.00 PROL C +ATOM 6039 HG LEU 110 -6.557 6.040 -9.564 1.00 1.00 PROL H +ATOM 6040 CD1 LEU 110 -5.127 7.252 -8.516 1.00 1.00 PROL C +ATOM 6041 HD11 LEU 110 -4.406 8.073 -8.711 1.00 1.00 PROL H +ATOM 6042 HD12 LEU 110 -4.558 6.387 -8.117 1.00 1.00 PROL H +ATOM 6043 HD13 LEU 110 -5.854 7.583 -7.745 1.00 1.00 PROL H +ATOM 6044 CD2 LEU 110 -6.641 8.029 -10.368 1.00 1.00 PROL C +ATOM 6045 HD21 LEU 110 -7.309 7.677 -11.181 1.00 1.00 PROL H +ATOM 6046 HD22 LEU 110 -5.951 8.796 -10.778 1.00 1.00 PROL H +ATOM 6047 HD23 LEU 110 -7.264 8.484 -9.570 1.00 1.00 PROL H +ATOM 6048 C LEU 110 -4.288 5.576 -13.128 1.00 1.00 PROL C +ATOM 6049 O LEU 110 -4.028 6.389 -14.014 1.00 1.00 PROL O +ATOM 6050 N ALA 111 -3.603 4.423 -13.011 1.00 1.00 PROL N +ATOM 6051 HN ALA 111 -3.840 3.771 -12.289 1.00 1.00 PROL H +ATOM 6052 CA ALA 111 -2.559 4.040 -13.933 1.00 1.00 PROL C +ATOM 6053 HA ALA 111 -1.818 4.828 -13.952 1.00 1.00 PROL H +ATOM 6054 CB ALA 111 -1.916 2.716 -13.490 1.00 1.00 PROL C +ATOM 6055 HB1 ALA 111 -2.658 1.891 -13.487 1.00 1.00 PROL H +ATOM 6056 HB2 ALA 111 -1.501 2.822 -12.465 1.00 1.00 PROL H +ATOM 6057 HB3 ALA 111 -1.078 2.452 -14.171 1.00 1.00 PROL H +ATOM 6058 C ALA 111 -3.079 3.905 -15.345 1.00 1.00 PROL C +ATOM 6059 O ALA 111 -2.494 4.419 -16.293 1.00 1.00 PROL O +ATOM 6060 N THR 112 -4.253 3.276 -15.509 1.00 1.00 PROL N +ATOM 6061 HN THR 112 -4.720 2.842 -14.734 1.00 1.00 PROL H +ATOM 6062 CA THR 112 -4.899 3.121 -16.802 1.00 1.00 PROL C +ATOM 6063 HA THR 112 -4.201 2.606 -17.448 1.00 1.00 PROL H +ATOM 6064 CB THR 112 -6.156 2.293 -16.700 1.00 1.00 PROL C +ATOM 6065 HB THR 112 -6.892 2.753 -15.995 1.00 1.00 PROL H +ATOM 6066 OG1 THR 112 -5.749 1.032 -16.216 1.00 1.00 PROL O +ATOM 6067 HG1 THR 112 -6.348 0.387 -16.589 1.00 1.00 PROL H +ATOM 6068 CG2 THR 112 -6.803 2.060 -18.072 1.00 1.00 PROL C +ATOM 6069 HG21 THR 112 -6.042 1.680 -18.786 1.00 1.00 PROL H +ATOM 6070 HG22 THR 112 -7.238 3.003 -18.465 1.00 1.00 PROL H +ATOM 6071 HG23 THR 112 -7.624 1.315 -18.000 1.00 1.00 PROL H +ATOM 6072 C THR 112 -5.225 4.437 -17.454 1.00 1.00 PROL C +ATOM 6073 O THR 112 -5.028 4.633 -18.656 1.00 1.00 PROL O +ATOM 6074 N TRP 113 -5.704 5.397 -16.648 1.00 1.00 PROL N +ATOM 6075 HN TRP 113 -5.867 5.203 -15.679 1.00 1.00 PROL H +ATOM 6076 CA TRP 113 -5.963 6.746 -17.091 1.00 1.00 PROL C +ATOM 6077 HA TRP 113 -6.668 6.691 -17.906 1.00 1.00 PROL H +ATOM 6078 CB TRP 113 -6.590 7.552 -15.930 1.00 1.00 PROL C +ATOM 6079 HB1 TRP 113 -5.901 7.531 -15.059 1.00 1.00 PROL H +ATOM 6080 HB2 TRP 113 -7.520 7.039 -15.606 1.00 1.00 PROL H +ATOM 6081 CG TRP 113 -6.908 8.980 -16.229 1.00 1.00 PROL C +ATOM 6082 CD1 TRP 113 -7.458 9.486 -17.379 1.00 1.00 PROL C +ATOM 6083 HD1 TRP 113 -7.705 8.897 -18.244 1.00 1.00 PROL H +ATOM 6084 NE1 TRP 113 -7.650 10.835 -17.255 1.00 1.00 PROL N +ATOM 6085 HE1 TRP 113 -8.105 11.448 -17.872 1.00 1.00 PROL H +ATOM 6086 CE2 TRP 113 -7.240 11.211 -16.023 1.00 1.00 PROL C +ATOM 6087 CD2 TRP 113 -6.726 10.084 -15.345 1.00 1.00 PROL C +ATOM 6088 CE3 TRP 113 -6.199 10.223 -14.053 1.00 1.00 PROL C +ATOM 6089 HE3 TRP 113 -5.807 9.378 -13.506 1.00 1.00 PROL H +ATOM 6090 CZ3 TRP 113 -6.152 11.500 -13.496 1.00 1.00 PROL C +ATOM 6091 HZ3 TRP 113 -5.741 11.656 -12.507 1.00 1.00 PROL H +ATOM 6092 CZ2 TRP 113 -7.285 12.430 -15.421 1.00 1.00 PROL C +ATOM 6093 HZ2 TRP 113 -7.747 13.278 -15.888 1.00 1.00 PROL H +ATOM 6094 CH2 TRP 113 -6.649 12.575 -14.208 1.00 1.00 PROL C +ATOM 6095 HH2 TRP 113 -6.549 13.565 -13.845 1.00 1.00 PROL H +ATOM 6096 C TRP 113 -4.723 7.463 -17.611 1.00 1.00 PROL C +ATOM 6097 O TRP 113 -4.702 8.004 -18.719 1.00 1.00 PROL O +ATOM 6098 N PHE 114 -3.622 7.410 -16.840 1.00 1.00 PROL N +ATOM 6099 HN PHE 114 -3.623 6.969 -15.939 1.00 1.00 PROL H +ATOM 6100 CA PHE 114 -2.368 7.994 -17.251 1.00 1.00 PROL C +ATOM 6101 HA PHE 114 -2.558 9.022 -17.524 1.00 1.00 PROL H +ATOM 6102 CB PHE 114 -1.300 7.916 -16.137 1.00 1.00 PROL C +ATOM 6103 HB1 PHE 114 -0.348 8.346 -16.516 1.00 1.00 PROL H +ATOM 6104 HB2 PHE 114 -1.156 6.855 -15.845 1.00 1.00 PROL H +ATOM 6105 CG PHE 114 -1.658 8.675 -14.892 1.00 1.00 PROL C +ATOM 6106 CD1 PHE 114 -2.497 9.799 -14.918 1.00 1.00 PROL C +ATOM 6107 HD1 PHE 114 -2.960 10.121 -15.837 1.00 1.00 PROL H +ATOM 6108 CE1 PHE 114 -2.756 10.522 -13.752 1.00 1.00 PROL C +ATOM 6109 HE1 PHE 114 -3.413 11.380 -13.790 1.00 1.00 PROL H +ATOM 6110 CZ PHE 114 -2.172 10.134 -12.545 1.00 1.00 PROL C +ATOM 6111 HZ PHE 114 -2.377 10.700 -11.651 1.00 1.00 PROL H +ATOM 6112 CD2 PHE 114 -1.072 8.295 -13.671 1.00 1.00 PROL C +ATOM 6113 HD2 PHE 114 -0.403 7.447 -13.647 1.00 1.00 PROL H +ATOM 6114 CE2 PHE 114 -1.324 9.021 -12.501 1.00 1.00 PROL C +ATOM 6115 HE2 PHE 114 -0.868 8.725 -11.568 1.00 1.00 PROL H +ATOM 6116 C PHE 114 -1.793 7.350 -18.486 1.00 1.00 PROL C +ATOM 6117 O PHE 114 -1.270 8.032 -19.370 1.00 1.00 PROL O +ATOM 6118 N VAL 115 -1.882 6.008 -18.570 1.00 1.00 PROL N +ATOM 6119 HN VAL 115 -2.301 5.478 -17.823 1.00 1.00 PROL H +ATOM 6120 CA VAL 115 -1.444 5.267 -19.736 1.00 1.00 PROL C +ATOM 6121 HA VAL 115 -0.403 5.493 -19.910 1.00 1.00 PROL H +ATOM 6122 CB VAL 115 -1.616 3.757 -19.563 1.00 1.00 PROL C +ATOM 6123 HB VAL 115 -2.646 3.532 -19.197 1.00 1.00 PROL H +ATOM 6124 CG1 VAL 115 -1.380 3.014 -20.895 1.00 1.00 PROL C +ATOM 6125 HG11 VAL 115 -0.415 3.337 -21.343 1.00 1.00 PROL H +ATOM 6126 HG12 VAL 115 -2.192 3.197 -21.629 1.00 1.00 PROL H +ATOM 6127 HG13 VAL 115 -1.321 1.919 -20.717 1.00 1.00 PROL H +ATOM 6128 CG2 VAL 115 -0.602 3.250 -18.523 1.00 1.00 PROL C +ATOM 6129 HG21 VAL 115 -0.625 3.856 -17.595 1.00 1.00 PROL H +ATOM 6130 HG22 VAL 115 0.428 3.297 -18.934 1.00 1.00 PROL H +ATOM 6131 HG23 VAL 115 -0.831 2.196 -18.255 1.00 1.00 PROL H +ATOM 6132 C VAL 115 -2.198 5.719 -20.957 1.00 1.00 PROL C +ATOM 6133 O VAL 115 -1.611 6.051 -21.983 1.00 1.00 PROL O +ATOM 6134 N GLY 116 -3.535 5.835 -20.863 1.00 1.00 PROL N +ATOM 6135 HN GLY 116 -4.008 5.616 -20.002 1.00 1.00 PROL H +ATOM 6136 CA GLY 116 -4.345 6.261 -21.978 1.00 1.00 PROL C +ATOM 6137 HA1 GLY 116 -5.360 6.259 -21.626 1.00 1.00 PROL H +ATOM 6138 HA2 GLY 116 -4.162 5.592 -22.807 1.00 1.00 PROL H +ATOM 6139 C GLY 116 -4.027 7.644 -22.448 1.00 1.00 PROL C +ATOM 6140 O GLY 116 -3.893 7.852 -23.652 1.00 1.00 PROL O +ATOM 6141 N ARG 117 -3.876 8.582 -21.498 1.00 1.00 PROL N +ATOM 6142 HN ARG 117 -3.938 8.330 -20.523 1.00 1.00 PROL H +ATOM 6143 CA ARG 117 -3.454 9.938 -21.801 1.00 1.00 PROL C +ATOM 6144 HA ARG 117 -4.160 10.345 -22.515 1.00 1.00 PROL H +ATOM 6145 CB ARG 117 -3.487 10.813 -20.531 1.00 1.00 PROL C +ATOM 6146 HB1 ARG 117 -2.635 11.527 -20.484 1.00 1.00 PROL H +ATOM 6147 HB2 ARG 117 -3.382 10.145 -19.644 1.00 1.00 PROL H +ATOM 6148 CG ARG 117 -4.831 11.565 -20.450 1.00 1.00 PROL C +ATOM 6149 HG1 ARG 117 -5.600 10.782 -20.343 1.00 1.00 PROL H +ATOM 6150 HG2 ARG 117 -4.949 12.219 -21.344 1.00 1.00 PROL H +ATOM 6151 CD ARG 117 -4.955 12.382 -19.204 1.00 1.00 PROL C +ATOM 6152 HD1 ARG 117 -4.082 13.063 -19.394 1.00 1.00 PROL H +ATOM 6153 HD2 ARG 117 -4.905 11.618 -18.389 1.00 1.00 PROL H +ATOM 6154 NE ARG 117 -6.173 13.215 -18.974 1.00 1.00 PROL N +ATOM 6155 HE ARG 117 -6.942 13.075 -19.606 1.00 1.00 PROL H +ATOM 6156 CZ ARG 117 -6.452 14.090 -17.994 1.00 1.00 PROL C +ATOM 6157 NH1 ARG 117 -7.578 14.748 -18.037 1.00 1.00 PROL N +ATOM 6158 HH11 ARG 117 -8.199 14.617 -18.815 1.00 1.00 PROL H +ATOM 6159 HH12 ARG 117 -7.764 15.487 -17.411 1.00 1.00 PROL H +ATOM 6160 NH2 ARG 117 -5.750 14.375 -16.937 1.00 1.00 PROL N +ATOM 6161 HH21 ARG 117 -4.922 13.840 -16.755 1.00 1.00 PROL H +ATOM 6162 HH22 ARG 117 -6.083 15.023 -16.255 1.00 1.00 PROL H +ATOM 6163 C ARG 117 -2.095 10.079 -22.445 1.00 1.00 PROL C +ATOM 6164 O ARG 117 -1.878 10.858 -23.372 1.00 1.00 PROL O +ATOM 6165 N GLU 118 -1.104 9.334 -21.945 1.00 1.00 PROL N +ATOM 6166 HN GLU 118 -1.248 8.692 -21.194 1.00 1.00 PROL H +ATOM 6167 CA GLU 118 0.231 9.352 -22.498 1.00 1.00 PROL C +ATOM 6168 HA GLU 118 0.556 10.381 -22.547 1.00 1.00 PROL H +ATOM 6169 CB GLU 118 1.205 8.546 -21.621 1.00 1.00 PROL C +ATOM 6170 HB1 GLU 118 0.879 7.480 -21.627 1.00 1.00 PROL H +ATOM 6171 HB2 GLU 118 1.131 8.912 -20.577 1.00 1.00 PROL H +ATOM 6172 CG GLU 118 2.685 8.605 -22.078 1.00 1.00 PROL C +ATOM 6173 HG1 GLU 118 2.780 8.192 -23.103 1.00 1.00 PROL H +ATOM 6174 HG2 GLU 118 3.299 7.982 -21.399 1.00 1.00 PROL H +ATOM 6175 CD GLU 118 3.324 9.997 -22.091 1.00 1.00 PROL C +ATOM 6176 OE1 GLU 118 2.709 10.995 -21.621 1.00 1.00 PROL O +ATOM 6177 OE2 GLU 118 4.468 10.057 -22.620 1.00 1.00 PROL O +ATOM 6178 C GLU 118 0.279 8.846 -23.916 1.00 1.00 PROL C +ATOM 6179 O GLU 118 0.947 9.423 -24.767 1.00 1.00 PROL O +ATOM 6180 N GLN 119 -0.492 7.787 -24.233 1.00 1.00 PROL N +ATOM 6181 HN GLN 119 -1.031 7.341 -23.521 1.00 1.00 PROL H +ATOM 6182 CA GLN 119 -0.591 7.282 -25.597 1.00 1.00 PROL C +ATOM 6183 HA GLN 119 0.395 6.989 -25.932 1.00 1.00 PROL H +ATOM 6184 CB GLN 119 -1.566 6.081 -25.680 1.00 1.00 PROL C +ATOM 6185 HB1 GLN 119 -1.702 5.790 -26.751 1.00 1.00 PROL H +ATOM 6186 HB2 GLN 119 -2.560 6.377 -25.280 1.00 1.00 PROL H +ATOM 6187 CG GLN 119 -1.066 4.823 -24.943 1.00 1.00 PROL C +ATOM 6188 HG1 GLN 119 -1.753 3.972 -25.123 1.00 1.00 PROL H +ATOM 6189 HG2 GLN 119 -1.051 5.016 -23.862 1.00 1.00 PROL H +ATOM 6190 CD GLN 119 0.340 4.412 -25.376 1.00 1.00 PROL C +ATOM 6191 OE1 GLN 119 0.619 4.031 -26.515 1.00 1.00 PROL O +ATOM 6192 NE2 GLN 119 1.295 4.487 -24.424 1.00 1.00 PROL N +ATOM 6193 HE21 GLN 119 2.216 4.216 -24.674 1.00 1.00 PROL H +ATOM 6194 HE22 GLN 119 1.087 4.848 -23.510 1.00 1.00 PROL H +ATOM 6195 C GLN 119 -1.068 8.343 -26.562 1.00 1.00 PROL C +ATOM 6196 O GLN 119 -0.484 8.550 -27.622 1.00 1.00 PROL O +ATOM 6197 N GLU 120 -2.102 9.103 -26.151 1.00 1.00 PROL N +ATOM 6198 HN GLU 120 -2.534 8.921 -25.274 1.00 1.00 PROL H +ATOM 6199 CA GLU 120 -2.633 10.217 -26.901 1.00 1.00 PROL C +ATOM 6200 HA GLU 120 -2.945 9.847 -27.870 1.00 1.00 PROL H +ATOM 6201 CB GLU 120 -3.805 10.870 -26.148 1.00 1.00 PROL C +ATOM 6202 HB1 GLU 120 -4.107 11.811 -26.669 1.00 1.00 PROL H +ATOM 6203 HB2 GLU 120 -3.491 11.136 -25.117 1.00 1.00 PROL H +ATOM 6204 CG GLU 120 -5.022 9.938 -26.075 1.00 1.00 PROL C +ATOM 6205 HG1 GLU 120 -4.756 8.980 -25.594 1.00 1.00 PROL H +ATOM 6206 HG2 GLU 120 -5.341 9.711 -27.108 1.00 1.00 PROL H +ATOM 6207 CD GLU 120 -6.157 10.561 -25.284 1.00 1.00 PROL C +ATOM 6208 OE1 GLU 120 -6.525 11.730 -25.560 1.00 1.00 PROL O +ATOM 6209 OE2 GLU 120 -6.714 9.843 -24.417 1.00 1.00 PROL O +ATOM 6210 C GLU 120 -1.639 11.312 -27.144 1.00 1.00 PROL C +ATOM 6211 O GLU 120 -1.455 11.745 -28.274 1.00 1.00 PROL O +ATOM 6212 N ARG 121 -0.900 11.714 -26.092 1.00 1.00 PROL N +ATOM 6213 HN ARG 121 -1.128 11.345 -25.186 1.00 1.00 PROL H +ATOM 6214 CA ARG 121 0.142 12.718 -26.149 1.00 1.00 PROL C +ATOM 6215 HA ARG 121 -0.280 13.643 -26.526 1.00 1.00 PROL H +ATOM 6216 CB ARG 121 0.679 12.924 -24.714 1.00 1.00 PROL C +ATOM 6217 HB1 ARG 121 1.080 11.951 -24.344 1.00 1.00 PROL H +ATOM 6218 HB2 ARG 121 -0.190 13.200 -24.078 1.00 1.00 PROL H +ATOM 6219 CG ARG 121 1.780 13.984 -24.533 1.00 1.00 PROL C +ATOM 6220 HG1 ARG 121 1.502 14.922 -25.063 1.00 1.00 PROL H +ATOM 6221 HG2 ARG 121 2.710 13.595 -24.998 1.00 1.00 PROL H +ATOM 6222 CD ARG 121 1.973 14.245 -23.039 1.00 1.00 PROL C +ATOM 6223 HD1 ARG 121 2.093 13.274 -22.503 1.00 1.00 PROL H +ATOM 6224 HD2 ARG 121 1.052 14.737 -22.648 1.00 1.00 PROL H +ATOM 6225 NE ARG 121 3.164 15.127 -22.787 1.00 1.00 PROL N +ATOM 6226 HE ARG 121 3.028 16.046 -22.430 1.00 1.00 PROL H +ATOM 6227 CZ ARG 121 4.413 14.661 -22.821 1.00 1.00 PROL C +ATOM 6228 NH1 ARG 121 4.700 13.450 -23.253 1.00 1.00 PROL N +ATOM 6229 HH11 ARG 121 3.943 12.839 -23.460 1.00 1.00 PROL H +ATOM 6230 HH12 ARG 121 5.617 13.075 -23.351 1.00 1.00 PROL H +ATOM 6231 NH2 ARG 121 5.401 15.442 -22.428 1.00 1.00 PROL N +ATOM 6232 HH21 ARG 121 6.335 15.101 -22.555 1.00 1.00 PROL H +ATOM 6233 HH22 ARG 121 5.248 16.419 -22.400 1.00 1.00 PROL H +ATOM 6234 C ARG 121 1.270 12.325 -27.088 1.00 1.00 PROL C +ATOM 6235 O ARG 121 2.039 13.155 -27.537 1.00 1.00 PROL O +ATOM 6236 N ARG 122 1.378 11.021 -27.411 1.00 1.00 PROL N +ATOM 6237 HN ARG 122 0.759 10.350 -26.995 1.00 1.00 PROL H +ATOM 6238 CA ARG 122 2.346 10.511 -28.346 1.00 1.00 PROL C +ATOM 6239 HA ARG 122 3.146 11.224 -28.470 1.00 1.00 PROL H +ATOM 6240 CB ARG 122 2.914 9.171 -27.853 1.00 1.00 PROL C +ATOM 6241 HB1 ARG 122 3.581 8.742 -28.636 1.00 1.00 PROL H +ATOM 6242 HB2 ARG 122 2.074 8.452 -27.699 1.00 1.00 PROL H +ATOM 6243 CG ARG 122 3.706 9.284 -26.547 1.00 1.00 PROL C +ATOM 6244 HG1 ARG 122 3.038 9.644 -25.740 1.00 1.00 PROL H +ATOM 6245 HG2 ARG 122 4.503 10.048 -26.673 1.00 1.00 PROL H +ATOM 6246 CD ARG 122 4.282 7.925 -26.182 1.00 1.00 PROL C +ATOM 6247 HD1 ARG 122 4.971 7.595 -26.999 1.00 1.00 PROL H +ATOM 6248 HD2 ARG 122 3.458 7.187 -26.041 1.00 1.00 PROL H +ATOM 6249 NE ARG 122 5.037 8.064 -24.907 1.00 1.00 PROL N +ATOM 6250 HE ARG 122 5.026 8.943 -24.408 1.00 1.00 PROL H +ATOM 6251 CZ ARG 122 5.739 7.075 -24.390 1.00 1.00 PROL C +ATOM 6252 NH1 ARG 122 5.789 5.880 -24.951 1.00 1.00 PROL N +ATOM 6253 HH11 ARG 122 6.526 5.251 -24.697 1.00 1.00 PROL H +ATOM 6254 HH12 ARG 122 5.247 5.739 -25.777 1.00 1.00 PROL H +ATOM 6255 NH2 ARG 122 6.399 7.279 -23.283 1.00 1.00 PROL N +ATOM 6256 HH21 ARG 122 6.143 8.079 -22.737 1.00 1.00 PROL H +ATOM 6257 HH22 ARG 122 7.162 6.675 -23.098 1.00 1.00 PROL H +ATOM 6258 C ARG 122 1.730 10.291 -29.701 1.00 1.00 PROL C +ATOM 6259 O ARG 122 2.374 9.821 -30.636 1.00 1.00 PROL O +ATOM 6260 N GLY 123 0.449 10.644 -29.859 1.00 1.00 PROL N +ATOM 6261 HN GLY 123 -0.062 11.056 -29.099 1.00 1.00 PROL H +ATOM 6262 CA GLY 123 -0.233 10.572 -31.112 1.00 1.00 PROL C +ATOM 6263 HA1 GLY 123 0.524 10.784 -31.825 1.00 1.00 PROL H +ATOM 6264 HA2 GLY 123 -1.010 11.309 -31.127 1.00 1.00 PROL H +ATOM 6265 C GLY 123 -0.844 9.244 -31.433 1.00 1.00 PROL C +ATOM 6266 O GLY 123 -1.345 9.092 -32.546 1.00 1.00 PROL O +ATOM 6267 N HSE 124 -0.793 8.278 -30.513 1.00 1.00 PROL N +ATOM 6268 HN HSE 124 -0.374 8.433 -29.614 1.00 1.00 PROL H +ATOM 6269 CA HSE 124 -1.424 6.986 -30.669 1.00 1.00 PROL C +ATOM 6270 HA HSE 124 -1.456 6.725 -31.718 1.00 1.00 PROL H +ATOM 6271 CB HSE 124 -0.611 5.909 -29.913 1.00 1.00 PROL C +ATOM 6272 HB1 HSE 124 -1.061 4.918 -30.131 1.00 1.00 PROL H +ATOM 6273 HB2 HSE 124 -0.691 6.090 -28.822 1.00 1.00 PROL H +ATOM 6274 ND1 HSE 124 1.796 6.606 -29.570 1.00 1.00 PROL N +ATOM 6275 CG HSE 124 0.855 5.878 -30.291 1.00 1.00 PROL C +ATOM 6276 CE1 HSE 124 2.961 6.291 -30.094 1.00 1.00 PROL C +ATOM 6277 HE1 HSE 124 3.921 6.678 -29.750 1.00 1.00 PROL H +ATOM 6278 NE2 HSE 124 2.831 5.416 -31.113 1.00 1.00 PROL N +ATOM 6279 HE2 HSE 124 3.578 4.974 -31.613 1.00 1.00 PROL H +ATOM 6280 CD2 HSE 124 1.486 5.128 -31.233 1.00 1.00 PROL C +ATOM 6281 HD2 HSE 124 1.082 4.429 -31.948 1.00 1.00 PROL H +ATOM 6282 C HSE 124 -2.897 6.997 -30.172 1.00 1.00 PROL C +ATOM 6283 OT1 HSE 124 -3.408 8.072 -29.749 1.00 1.00 PROL O +ATOM 6284 OT2 HSE 124 -3.566 5.930 -30.259 1.00 1.00 PROL O +TER +ATOM 6285 OH2 TIP3 3008 0.532 -6.520 15.865 1.00 0.00 WATC O +ATOM 6286 H1 TIP3 3008 1.077 -7.218 16.264 1.00 0.00 WATC H +ATOM 6287 H2 TIP3 3008 -0.185 -7.005 15.432 1.00 0.00 WATC H +ATOM 6288 OH2 TIP3 3009 -2.474 0.444 1.319 1.00 0.00 WATC O +ATOM 6289 H1 TIP3 3009 -3.258 0.999 1.452 1.00 0.00 WATC H +ATOM 6290 H2 TIP3 3009 -1.740 1.026 1.513 1.00 0.00 WATC H +ATOM 6291 OH2 TIP3 3010 1.880 2.756 23.737 1.00 0.00 WATC O +ATOM 6292 H1 TIP3 3010 2.551 2.344 23.179 1.00 0.00 WATC H +ATOM 6293 H2 TIP3 3010 1.186 2.103 23.806 1.00 0.00 WATC H +ATOM 6294 OH2 TIP3 3011 -1.586 2.470 -2.222 1.00 0.00 WATC O +ATOM 6295 H1 TIP3 3011 -1.620 3.334 -1.808 1.00 0.00 WATC H +ATOM 6296 H2 TIP3 3011 -1.007 1.942 -1.686 1.00 0.00 WATC H +ATOM 6297 OH2 TIP3 3012 0.553 -14.432 24.110 1.00 0.00 WATC O +ATOM 6298 H1 TIP3 3012 1.269 -14.477 23.443 1.00 0.00 WATC H +ATOM 6299 H2 TIP3 3012 0.798 -13.658 24.625 1.00 0.00 WATC H +ATOM 6300 OH2 TIP3 3013 6.926 -12.045 21.047 1.00 0.00 WATC O +ATOM 6301 H1 TIP3 3013 6.762 -11.191 20.622 1.00 0.00 WATC H +ATOM 6302 H2 TIP3 3013 7.835 -12.260 20.721 1.00 0.00 WATC H +ATOM 6303 OH2 TIP3 3014 -0.749 1.788 -30.077 1.00 0.00 WATC O +ATOM 6304 H1 TIP3 3014 -1.143 0.933 -29.992 1.00 0.00 WATC H +ATOM 6305 H2 TIP3 3014 0.118 1.791 -29.623 1.00 0.00 WATC H +ATOM 6306 OH2 TIP3 3015 7.587 -24.002 15.912 1.00 0.00 WATC O +ATOM 6307 H1 TIP3 3015 7.474 -23.205 15.367 1.00 0.00 WATC H +ATOM 6308 H2 TIP3 3015 8.383 -24.412 15.573 1.00 0.00 WATC H +ATOM 6309 OH2 TIP3 3016 -10.484 -0.422 -18.708 1.00 0.00 WATC O +ATOM 6310 H1 TIP3 3016 -11.004 0.115 -19.334 1.00 0.00 WATC H +ATOM 6311 H2 TIP3 3016 -9.633 -0.515 -19.165 1.00 0.00 WATC H +ATOM 6312 OH2 TIP3 3017 -2.766 -18.789 20.595 1.00 0.00 WATC O +ATOM 6313 H1 TIP3 3017 -3.432 -18.925 21.294 1.00 0.00 WATC H +ATOM 6314 H2 TIP3 3017 -3.375 -18.717 19.849 1.00 0.00 WATC H +ATOM 6315 OH2 TIP3 3018 -5.844 -9.668 19.442 1.00 0.00 WATC O +ATOM 6316 H1 TIP3 3018 -5.073 -9.230 18.996 1.00 0.00 WATC H +ATOM 6317 H2 TIP3 3018 -5.496 -9.855 20.324 1.00 0.00 WATC H +ATOM 6318 OH2 TIP3 3019 16.901 -14.611 17.994 1.00 0.00 WATC O +ATOM 6319 H1 TIP3 3019 17.821 -14.894 18.065 1.00 0.00 WATC H +ATOM 6320 H2 TIP3 3019 16.410 -15.449 18.144 1.00 0.00 WATC H +ATOM 6321 OH2 TIP3 3020 5.824 -9.766 22.737 1.00 0.00 WATC O +ATOM 6322 H1 TIP3 3020 5.524 -9.254 23.498 1.00 0.00 WATC H +ATOM 6323 H2 TIP3 3020 5.717 -9.163 21.998 1.00 0.00 WATC H +ATOM 6324 OH2 TIP3 3021 -5.175 -18.994 21.478 1.00 0.00 WATC O +ATOM 6325 H1 TIP3 3021 -4.974 -19.947 21.534 1.00 0.00 WATC H +ATOM 6326 H2 TIP3 3021 -6.110 -18.988 21.724 1.00 0.00 WATC H +ATOM 6327 OH2 TIP3 3022 15.358 -16.775 18.460 1.00 0.00 WATC O +ATOM 6328 H1 TIP3 3022 15.274 -17.721 18.640 1.00 0.00 WATC H +ATOM 6329 H2 TIP3 3022 14.517 -16.463 18.860 1.00 0.00 WATC H +ATOM 6330 OH2 TIP3 3023 10.756 -9.014 27.696 1.00 0.00 WATC O +ATOM 6331 H1 TIP3 3023 11.400 -8.696 27.050 1.00 0.00 WATC H +ATOM 6332 H2 TIP3 3023 10.958 -9.964 27.722 1.00 0.00 WATC H +ATOM 6333 OH2 TIP3 3024 7.819 -4.100 23.553 1.00 0.00 WATC O +ATOM 6334 H1 TIP3 3024 8.554 -4.456 24.070 1.00 0.00 WATC H +ATOM 6335 H2 TIP3 3024 7.903 -3.130 23.648 1.00 0.00 WATC H +ATOM 6336 OH2 TIP3 3025 -4.884 -10.233 21.921 1.00 0.00 WATC O +ATOM 6337 H1 TIP3 3025 -4.474 -10.425 22.768 1.00 0.00 WATC H +ATOM 6338 H2 TIP3 3025 -4.759 -9.276 21.870 1.00 0.00 WATC H +ATOM 6339 OH2 TIP3 3026 13.133 -11.103 25.739 1.00 0.00 WATC O +ATOM 6340 H1 TIP3 3026 13.164 -10.139 25.737 1.00 0.00 WATC H +ATOM 6341 H2 TIP3 3026 12.505 -11.277 26.456 1.00 0.00 WATC H +ATOM 6342 OH2 TIP3 3027 -4.020 -21.262 -21.249 1.00 0.00 WATC O +ATOM 6343 H1 TIP3 3027 -3.970 -21.609 -20.341 1.00 0.00 WATC H +ATOM 6344 H2 TIP3 3027 -3.076 -21.376 -21.493 1.00 0.00 WATC H +ATOM 6345 OH2 TIP3 3028 13.599 -4.345 21.124 1.00 0.00 WATC O +ATOM 6346 H1 TIP3 3028 12.761 -4.425 21.604 1.00 0.00 WATC H +ATOM 6347 H2 TIP3 3028 14.130 -5.113 21.346 1.00 0.00 WATC H +ATOM 6348 OH2 TIP3 3029 -0.381 -6.445 25.182 1.00 0.00 WATC O +ATOM 6349 H1 TIP3 3029 0.246 -5.706 25.149 1.00 0.00 WATC H +ATOM 6350 H2 TIP3 3029 -1.030 -6.190 25.840 1.00 0.00 WATC H +ATOM 6351 OH2 TIP3 3030 -7.159 -9.324 -18.708 1.00 0.00 WATC O +ATOM 6352 H1 TIP3 3030 -6.810 -9.902 -19.401 1.00 0.00 WATC H +ATOM 6353 H2 TIP3 3030 -7.271 -8.478 -19.166 1.00 0.00 WATC H +ATOM 6354 OH2 TIP3 3031 12.786 -8.274 25.701 1.00 0.00 WATC O +ATOM 6355 H1 TIP3 3031 13.501 -8.254 25.073 1.00 0.00 WATC H +ATOM 6356 H2 TIP3 3031 12.460 -7.380 25.767 1.00 0.00 WATC H +ATOM 6357 OH2 TIP3 3032 19.511 -19.584 13.906 1.00 0.00 WATC O +ATOM 6358 H1 TIP3 3032 19.594 -20.411 13.413 1.00 0.00 WATC H +ATOM 6359 H2 TIP3 3032 18.593 -19.599 14.169 1.00 0.00 WATC H +ATOM 6360 OH2 TIP3 3033 -9.320 -15.101 -14.121 1.00 0.00 WATC O +ATOM 6361 H1 TIP3 3033 -9.300 -14.278 -13.631 1.00 0.00 WATC H +ATOM 6362 H2 TIP3 3033 -9.877 -14.867 -14.856 1.00 0.00 WATC H +ATOM 6363 OH2 TIP3 3034 -1.389 -8.675 23.847 1.00 0.00 WATC O +ATOM 6364 H1 TIP3 3034 -0.900 -8.668 22.997 1.00 0.00 WATC H +ATOM 6365 H2 TIP3 3034 -0.942 -7.941 24.309 1.00 0.00 WATC H +ATOM 6366 OH2 TIP3 3035 17.157 -15.201 25.163 1.00 0.00 WATC O +ATOM 6367 H1 TIP3 3035 16.639 -14.386 25.113 1.00 0.00 WATC H +ATOM 6368 H2 TIP3 3035 16.503 -15.887 25.355 1.00 0.00 WATC H +ATOM 6369 OH2 TIP3 3036 -12.154 0.740 -20.549 1.00 0.00 WATC O +ATOM 6370 H1 TIP3 3036 -11.482 1.443 -20.772 1.00 0.00 WATC H +ATOM 6371 H2 TIP3 3036 -12.727 0.999 -21.268 1.00 0.00 WATC H +ATOM 6372 OH2 TIP3 3037 -10.936 -11.669 -15.099 1.00 0.00 WATC O +ATOM 6373 H1 TIP3 3037 -10.452 -12.487 -15.083 1.00 0.00 WATC H +ATOM 6374 H2 TIP3 3037 -11.073 -11.433 -16.019 1.00 0.00 WATC H +ATOM 6375 OH2 TIP3 3038 -7.765 -7.161 -20.417 1.00 0.00 WATC O +ATOM 6376 H1 TIP3 3038 -7.981 -7.928 -20.944 1.00 0.00 WATC H +ATOM 6377 H2 TIP3 3038 -8.224 -6.438 -20.871 1.00 0.00 WATC H +ATOM 6378 OH2 TIP3 3039 5.471 -14.902 -20.858 1.00 0.00 WATC O +ATOM 6379 H1 TIP3 3039 5.308 -13.974 -21.092 1.00 0.00 WATC H +ATOM 6380 H2 TIP3 3039 6.056 -14.808 -20.101 1.00 0.00 WATC H +ATOM 6381 OH2 TIP3 3040 -7.042 -15.137 -18.964 1.00 0.00 WATC O +ATOM 6382 H1 TIP3 3040 -7.396 -14.918 -19.827 1.00 0.00 WATC H +ATOM 6383 H2 TIP3 3040 -7.830 -15.388 -18.449 1.00 0.00 WATC H +ATOM 6384 OH2 TIP3 3041 -5.086 2.503 -21.966 1.00 0.00 WATC O +ATOM 6385 H1 TIP3 3041 -5.224 2.600 -21.022 1.00 0.00 WATC H +ATOM 6386 H2 TIP3 3041 -4.883 3.387 -22.279 1.00 0.00 WATC H +ATOM 6387 OH2 TIP3 3042 -9.908 -5.840 -30.774 1.00 0.00 WATC O +ATOM 6388 H1 TIP3 3042 -10.813 -5.598 -30.555 1.00 0.00 WATC H +ATOM 6389 H2 TIP3 3042 -9.382 -5.103 -30.405 1.00 0.00 WATC H +ATOM 6390 OH2 TIP3 3043 19.787 -14.592 18.406 1.00 0.00 WATC O +ATOM 6391 H1 TIP3 3043 19.554 -14.244 19.273 1.00 0.00 WATC H +ATOM 6392 H2 TIP3 3043 20.692 -14.871 18.540 1.00 0.00 WATC H +ATOM 6393 OH2 TIP3 3044 -9.580 -16.799 -18.561 1.00 0.00 WATC O +ATOM 6394 H1 TIP3 3044 -10.541 -16.579 -18.547 1.00 0.00 WATC H +ATOM 6395 H2 TIP3 3044 -9.672 -17.504 -19.221 1.00 0.00 WATC H +ATOM 6396 OH2 TIP3 3045 -9.811 -17.424 -15.955 1.00 0.00 WATC O +ATOM 6397 H1 TIP3 3045 -9.571 -16.603 -15.516 1.00 0.00 WATC H +ATOM 6398 H2 TIP3 3045 -9.721 -17.257 -16.896 1.00 0.00 WATC H +ATOM 6399 OH2 TIP3 3046 -11.668 -11.681 -18.147 1.00 0.00 WATC O +ATOM 6400 H1 TIP3 3046 -11.696 -12.048 -19.030 1.00 0.00 WATC H +ATOM 6401 H2 TIP3 3046 -11.699 -12.465 -17.593 1.00 0.00 WATC H +ATOM 6402 OH2 TIP3 3047 -12.993 -8.595 -19.920 1.00 0.00 WATC O +ATOM 6403 H1 TIP3 3047 -12.237 -8.192 -20.379 1.00 0.00 WATC H +ATOM 6404 H2 TIP3 3047 -12.614 -9.478 -19.804 1.00 0.00 WATC H +ATOM 6405 OH2 TIP3 3048 -11.762 -15.967 -19.431 1.00 0.00 WATC O +ATOM 6406 H1 TIP3 3048 -12.404 -16.447 -18.875 1.00 0.00 WATC H +ATOM 6407 H2 TIP3 3048 -12.277 -15.192 -19.653 1.00 0.00 WATC H +ATOM 6408 OH2 TIP3 3049 -10.900 -12.895 -21.052 1.00 0.00 WATC O +ATOM 6409 H1 TIP3 3049 -10.649 -13.192 -21.947 1.00 0.00 WATC H +ATOM 6410 H2 TIP3 3049 -10.664 -13.644 -20.506 1.00 0.00 WATC H +ATOM 6411 OH2 TIP3 3050 1.629 -6.055 23.483 1.00 0.00 WATC O +ATOM 6412 H1 TIP3 3050 1.021 -6.642 23.962 1.00 0.00 WATC H +ATOM 6413 H2 TIP3 3050 1.110 -5.267 23.331 1.00 0.00 WATC H +ATOM 6414 OH2 TIP3 3051 -1.407 -21.080 -20.874 1.00 0.00 WATC O +ATOM 6415 H1 TIP3 3051 -1.341 -21.166 -21.840 1.00 0.00 WATC H +ATOM 6416 H2 TIP3 3051 -0.510 -21.270 -20.595 1.00 0.00 WATC H +ATOM 6417 OH2 TIP3 3052 -16.087 8.213 -22.166 1.00 0.00 WATC O +ATOM 6418 H1 TIP3 3052 -16.556 8.830 -22.751 1.00 0.00 WATC H +ATOM 6419 H2 TIP3 3052 -16.130 8.631 -21.322 1.00 0.00 WATC H +ATOM 6420 OH2 TIP3 3053 -3.250 3.189 -27.494 1.00 0.00 WATC O +ATOM 6421 H1 TIP3 3053 -3.670 3.378 -28.342 1.00 0.00 WATC H +ATOM 6422 H2 TIP3 3053 -3.583 2.297 -27.284 1.00 0.00 WATC H +ATOM 6423 OH2 TIP3 3054 -11.200 -18.486 -22.948 1.00 0.00 WATC O +ATOM 6424 H1 TIP3 3054 -11.027 -18.672 -23.882 1.00 0.00 WATC H +ATOM 6425 H2 TIP3 3054 -12.149 -18.514 -22.837 1.00 0.00 WATC H +ATOM 6426 OH2 TIP3 3055 -10.869 -7.392 -21.613 1.00 0.00 WATC O +ATOM 6427 H1 TIP3 3055 -10.406 -7.281 -22.462 1.00 0.00 WATC H +ATOM 6428 H2 TIP3 3055 -11.111 -8.315 -21.597 1.00 0.00 WATC H +ATOM 6429 OH2 TIP3 3056 -11.372 6.748 -20.923 1.00 0.00 WATC O +ATOM 6430 H1 TIP3 3056 -12.051 6.699 -21.597 1.00 0.00 WATC H +ATOM 6431 H2 TIP3 3056 -11.688 7.416 -20.323 1.00 0.00 WATC H +ATOM 6432 OH2 TIP3 3057 17.319 -11.993 19.904 1.00 0.00 WATC O +ATOM 6433 H1 TIP3 3057 17.918 -11.719 20.607 1.00 0.00 WATC H +ATOM 6434 H2 TIP3 3057 17.712 -12.782 19.515 1.00 0.00 WATC H +ATOM 6435 OH2 TIP3 3058 -5.755 -16.325 20.743 1.00 0.00 WATC O +ATOM 6436 H1 TIP3 3058 -5.473 -17.238 20.916 1.00 0.00 WATC H +ATOM 6437 H2 TIP3 3058 -6.632 -16.550 20.398 1.00 0.00 WATC H +ATOM 6438 OH2 TIP3 3059 -11.519 -10.292 -20.912 1.00 0.00 WATC O +ATOM 6439 H1 TIP3 3059 -11.032 -10.872 -21.509 1.00 0.00 WATC H +ATOM 6440 H2 TIP3 3059 -11.772 -10.927 -20.248 1.00 0.00 WATC H +ATOM 6441 OH2 TIP3 3060 21.275 -15.776 16.404 1.00 0.00 WATC O +ATOM 6442 H1 TIP3 3060 21.183 -16.731 16.223 1.00 0.00 WATC H +ATOM 6443 H2 TIP3 3060 20.986 -15.833 17.313 1.00 0.00 WATC H +ATOM 6444 OH2 TIP3 3061 22.395 -6.368 20.681 1.00 0.00 WATC O +ATOM 6445 H1 TIP3 3061 22.579 -7.245 21.028 1.00 0.00 WATC H +ATOM 6446 H2 TIP3 3061 23.283 -6.076 20.437 1.00 0.00 WATC H +ATOM 6447 OH2 TIP3 3062 -5.729 -4.341 -5.786 1.00 0.00 WATC O +ATOM 6448 H1 TIP3 3062 -5.050 -3.756 -6.107 1.00 0.00 WATC H +ATOM 6449 H2 TIP3 3062 -5.249 -4.834 -5.087 1.00 0.00 WATC H +ATOM 6450 OH2 TIP3 3063 -6.613 -6.076 -30.312 1.00 0.00 WATC O +ATOM 6451 H1 TIP3 3063 -7.539 -6.104 -30.084 1.00 0.00 WATC H +ATOM 6452 H2 TIP3 3063 -6.441 -5.098 -30.295 1.00 0.00 WATC H +ATOM 6453 OH2 TIP3 3064 -3.200 -20.899 -17.466 1.00 0.00 WATC O +ATOM 6454 H1 TIP3 3064 -3.146 -21.546 -16.742 1.00 0.00 WATC H +ATOM 6455 H2 TIP3 3064 -2.962 -21.482 -18.194 1.00 0.00 WATC H +ATOM 6456 OH2 TIP3 3065 -4.191 -5.591 -4.022 1.00 0.00 WATC O +ATOM 6457 H1 TIP3 3065 -4.370 -5.898 -3.129 1.00 0.00 WATC H +ATOM 6458 H2 TIP3 3065 -3.249 -5.801 -4.148 1.00 0.00 WATC H +TER +ATOM 6459 OH2 TIP3 3008 -0.528 6.512 15.868 1.00 0.00 WATF O +ATOM 6460 H1 TIP3 3008 -1.073 7.210 16.268 1.00 0.00 WATF H +ATOM 6461 H2 TIP3 3008 0.189 6.998 15.436 1.00 0.00 WATF H +ATOM 6462 OH2 TIP3 3009 2.495 -0.424 1.349 1.00 0.00 WATF O +ATOM 6463 H1 TIP3 3009 1.778 0.189 1.509 1.00 0.00 WATF H +ATOM 6464 H2 TIP3 3009 3.297 0.089 1.512 1.00 0.00 WATF H +ATOM 6465 OH2 TIP3 3010 -1.820 -2.826 23.611 1.00 0.00 WATF O +ATOM 6466 H1 TIP3 3010 -2.664 -2.628 23.193 1.00 0.00 WATF H +ATOM 6467 H2 TIP3 3010 -1.428 -1.960 23.690 1.00 0.00 WATF H +ATOM 6468 OH2 TIP3 3011 1.566 -2.476 -2.194 1.00 0.00 WATF O +ATOM 6469 H1 TIP3 3011 1.031 -2.532 -1.401 1.00 0.00 WATF H +ATOM 6470 H2 TIP3 3011 1.344 -1.623 -2.569 1.00 0.00 WATF H +ATOM 6471 OH2 TIP3 3012 -0.541 14.416 24.105 1.00 0.00 WATF O +ATOM 6472 H1 TIP3 3012 -1.275 14.526 23.466 1.00 0.00 WATF H +ATOM 6473 H2 TIP3 3012 -0.813 13.622 24.569 1.00 0.00 WATF H +ATOM 6474 OH2 TIP3 3013 -6.916 12.033 21.059 1.00 0.00 WATF O +ATOM 6475 H1 TIP3 3013 -6.756 11.179 20.631 1.00 0.00 WATF H +ATOM 6476 H2 TIP3 3013 -7.825 12.250 20.735 1.00 0.00 WATF H +ATOM 6477 OH2 TIP3 3014 0.711 -1.625 -30.289 1.00 0.00 WATF O +ATOM 6478 H1 TIP3 3014 -0.041 -1.066 -30.112 1.00 0.00 WATF H +ATOM 6479 H2 TIP3 3014 1.416 -1.062 -30.000 1.00 0.00 WATF H +ATOM 6480 OH2 TIP3 3015 -7.551 24.028 15.959 1.00 0.00 WATF O +ATOM 6481 H1 TIP3 3015 -7.443 23.242 15.387 1.00 0.00 WATF H +ATOM 6482 H2 TIP3 3015 -8.326 24.451 15.568 1.00 0.00 WATF H +ATOM 6483 OH2 TIP3 3016 10.477 0.426 -18.713 1.00 0.00 WATF O +ATOM 6484 H1 TIP3 3016 10.983 -0.125 -19.337 1.00 0.00 WATF H +ATOM 6485 H2 TIP3 3016 9.625 0.521 -19.164 1.00 0.00 WATF H +ATOM 6486 OH2 TIP3 3017 2.764 18.741 20.640 1.00 0.00 WATF O +ATOM 6487 H1 TIP3 3017 3.455 18.898 21.318 1.00 0.00 WATF H +ATOM 6488 H2 TIP3 3017 3.336 18.724 19.862 1.00 0.00 WATF H +ATOM 6489 OH2 TIP3 3018 5.841 9.686 19.455 1.00 0.00 WATF O +ATOM 6490 H1 TIP3 3018 5.087 9.217 19.009 1.00 0.00 WATF H +ATOM 6491 H2 TIP3 3018 5.508 9.815 20.355 1.00 0.00 WATF H +ATOM 6492 OH2 TIP3 3019 -16.894 14.609 17.973 1.00 0.00 WATF O +ATOM 6493 H1 TIP3 3019 -17.803 14.899 18.112 1.00 0.00 WATF H +ATOM 6494 H2 TIP3 3019 -16.390 15.428 18.160 1.00 0.00 WATF H +ATOM 6495 OH2 TIP3 3020 -5.804 9.768 22.735 1.00 0.00 WATF O +ATOM 6496 H1 TIP3 3020 -5.523 9.265 23.509 1.00 0.00 WATF H +ATOM 6497 H2 TIP3 3020 -5.709 9.134 22.019 1.00 0.00 WATF H +ATOM 6498 OH2 TIP3 3021 5.187 18.975 21.455 1.00 0.00 WATF O +ATOM 6499 H1 TIP3 3021 4.962 19.897 21.644 1.00 0.00 WATF H +ATOM 6500 H2 TIP3 3021 6.098 18.960 21.772 1.00 0.00 WATF H +ATOM 6501 OH2 TIP3 3022 -15.385 16.859 18.449 1.00 0.00 WATF O +ATOM 6502 H1 TIP3 3022 -15.274 17.795 18.671 1.00 0.00 WATF H +ATOM 6503 H2 TIP3 3022 -14.550 16.502 18.832 1.00 0.00 WATF H +ATOM 6504 OH2 TIP3 3023 -10.904 8.932 27.749 1.00 0.00 WATF O +ATOM 6505 H1 TIP3 3023 -11.460 8.679 27.005 1.00 0.00 WATF H +ATOM 6506 H2 TIP3 3023 -10.940 9.903 27.704 1.00 0.00 WATF H +ATOM 6507 OH2 TIP3 3024 -7.769 4.059 23.619 1.00 0.00 WATF O +ATOM 6508 H1 TIP3 3024 -8.568 4.417 23.977 1.00 0.00 WATF H +ATOM 6509 H2 TIP3 3024 -7.899 3.080 23.614 1.00 0.00 WATF H +ATOM 6510 OH2 TIP3 3025 4.884 10.215 21.958 1.00 0.00 WATF O +ATOM 6511 H1 TIP3 3025 4.486 10.395 22.814 1.00 0.00 WATF H +ATOM 6512 H2 TIP3 3025 4.787 9.253 21.907 1.00 0.00 WATF H +ATOM 6513 OH2 TIP3 3026 -13.218 11.126 25.809 1.00 0.00 WATF O +ATOM 6514 H1 TIP3 3026 -13.166 10.170 25.669 1.00 0.00 WATF H +ATOM 6515 H2 TIP3 3026 -12.487 11.252 26.438 1.00 0.00 WATF H +ATOM 6516 OH2 TIP3 3027 3.953 21.609 -21.678 1.00 0.00 WATF O +ATOM 6517 H1 TIP3 3027 3.932 21.641 -20.697 1.00 0.00 WATF H +ATOM 6518 H2 TIP3 3027 3.008 21.362 -21.732 1.00 0.00 WATF H +ATOM 6519 OH2 TIP3 3028 -13.602 4.336 21.163 1.00 0.00 WATF O +ATOM 6520 H1 TIP3 3028 -12.740 4.460 21.585 1.00 0.00 WATF H +ATOM 6521 H2 TIP3 3028 -14.163 5.088 21.370 1.00 0.00 WATF H +ATOM 6522 OH2 TIP3 3029 0.383 6.400 25.225 1.00 0.00 WATF O +ATOM 6523 H1 TIP3 3029 -0.281 5.696 25.148 1.00 0.00 WATF H +ATOM 6524 H2 TIP3 3029 1.028 6.068 25.847 1.00 0.00 WATF H +ATOM 6525 OH2 TIP3 3030 7.098 9.318 -18.657 1.00 0.00 WATF O +ATOM 6526 H1 TIP3 3030 6.835 9.930 -19.359 1.00 0.00 WATF H +ATOM 6527 H2 TIP3 3030 7.297 8.509 -19.146 1.00 0.00 WATF H +ATOM 6528 OH2 TIP3 3031 -12.780 8.270 25.617 1.00 0.00 WATF O +ATOM 6529 H1 TIP3 3031 -13.480 8.169 24.957 1.00 0.00 WATF H +ATOM 6530 H2 TIP3 3031 -12.542 7.369 25.846 1.00 0.00 WATF H +ATOM 6531 OH2 TIP3 3032 -19.502 19.934 13.809 1.00 0.00 WATF O +ATOM 6532 H1 TIP3 3032 -19.322 20.694 13.261 1.00 0.00 WATF H +ATOM 6533 H2 TIP3 3032 -18.653 19.767 14.225 1.00 0.00 WATF H +ATOM 6534 OH2 TIP3 3033 9.366 15.119 -14.089 1.00 0.00 WATF O +ATOM 6535 H1 TIP3 3033 9.264 14.265 -13.668 1.00 0.00 WATF H +ATOM 6536 H2 TIP3 3033 9.857 14.884 -14.872 1.00 0.00 WATF H +ATOM 6537 OH2 TIP3 3034 1.440 8.709 23.820 1.00 0.00 WATF O +ATOM 6538 H1 TIP3 3034 0.880 8.721 23.019 1.00 0.00 WATF H +ATOM 6539 H2 TIP3 3034 0.970 7.995 24.287 1.00 0.00 WATF H +ATOM 6540 OH2 TIP3 3035 -17.056 15.223 25.184 1.00 0.00 WATF O +ATOM 6541 H1 TIP3 3035 -16.519 14.428 25.210 1.00 0.00 WATF H +ATOM 6542 H2 TIP3 3035 -16.434 15.920 25.393 1.00 0.00 WATF H +ATOM 6543 OH2 TIP3 3036 12.167 -0.773 -20.545 1.00 0.00 WATF O +ATOM 6544 H1 TIP3 3036 11.491 -1.463 -20.785 1.00 0.00 WATF H +ATOM 6545 H2 TIP3 3036 12.718 -0.970 -21.302 1.00 0.00 WATF H +ATOM 6546 OH2 TIP3 3037 10.042 11.556 -15.781 1.00 0.00 WATF O +ATOM 6547 H1 TIP3 3037 10.248 12.139 -15.048 1.00 0.00 WATF H +ATOM 6548 H2 TIP3 3037 10.921 11.307 -16.111 1.00 0.00 WATF H +ATOM 6549 OH2 TIP3 3038 7.780 7.158 -20.398 1.00 0.00 WATF O +ATOM 6550 H1 TIP3 3038 7.923 7.942 -20.930 1.00 0.00 WATF H +ATOM 6551 H2 TIP3 3038 8.224 6.459 -20.899 1.00 0.00 WATF H +ATOM 6552 OH2 TIP3 3039 -5.425 14.953 -20.825 1.00 0.00 WATF O +ATOM 6553 H1 TIP3 3039 -5.368 14.029 -21.105 1.00 0.00 WATF H +ATOM 6554 H2 TIP3 3039 -6.043 14.871 -20.085 1.00 0.00 WATF H +ATOM 6555 OH2 TIP3 3040 7.072 15.048 -18.959 1.00 0.00 WATF O +ATOM 6556 H1 TIP3 3040 7.366 15.044 -19.868 1.00 0.00 WATF H +ATOM 6557 H2 TIP3 3040 7.828 15.401 -18.461 1.00 0.00 WATF H +ATOM 6558 OH2 TIP3 3041 5.069 -2.496 -21.974 1.00 0.00 WATF O +ATOM 6559 H1 TIP3 3041 5.217 -2.584 -21.030 1.00 0.00 WATF H +ATOM 6560 H2 TIP3 3041 4.877 -3.384 -22.277 1.00 0.00 WATF H +ATOM 6561 OH2 TIP3 3042 9.924 5.961 -30.772 1.00 0.00 WATF O +ATOM 6562 H1 TIP3 3042 10.804 5.590 -30.685 1.00 0.00 WATF H +ATOM 6563 H2 TIP3 3042 9.358 5.242 -30.439 1.00 0.00 WATF H +ATOM 6564 OH2 TIP3 3043 -19.891 14.638 18.402 1.00 0.00 WATF O +ATOM 6565 H1 TIP3 3043 -19.528 14.257 19.206 1.00 0.00 WATF H +ATOM 6566 H2 TIP3 3043 -20.772 14.927 18.668 1.00 0.00 WATF H +ATOM 6567 OH2 TIP3 3044 9.559 17.277 -18.618 1.00 0.00 WATF O +ATOM 6568 H1 TIP3 3044 10.415 16.804 -18.631 1.00 0.00 WATF H +ATOM 6569 H2 TIP3 3044 9.595 17.663 -19.496 1.00 0.00 WATF H +ATOM 6570 OH2 TIP3 3045 9.786 17.478 -15.950 1.00 0.00 WATF O +ATOM 6571 H1 TIP3 3045 9.619 16.610 -15.561 1.00 0.00 WATF H +ATOM 6572 H2 TIP3 3045 9.695 17.358 -16.908 1.00 0.00 WATF H +ATOM 6573 OH2 TIP3 3046 11.040 11.810 -18.232 1.00 0.00 WATF O +ATOM 6574 H1 TIP3 3046 11.748 11.829 -18.890 1.00 0.00 WATF H +ATOM 6575 H2 TIP3 3046 11.487 12.382 -17.576 1.00 0.00 WATF H +ATOM 6576 OH2 TIP3 3047 12.913 8.548 -19.698 1.00 0.00 WATF O +ATOM 6577 H1 TIP3 3047 12.170 8.262 -20.261 1.00 0.00 WATF H +ATOM 6578 H2 TIP3 3047 12.741 9.510 -19.719 1.00 0.00 WATF H +ATOM 6579 OH2 TIP3 3048 11.628 16.002 -19.590 1.00 0.00 WATF O +ATOM 6580 H1 TIP3 3048 12.180 16.398 -18.902 1.00 0.00 WATF H +ATOM 6581 H2 TIP3 3048 12.108 15.170 -19.731 1.00 0.00 WATF H +ATOM 6582 OH2 TIP3 3049 10.575 12.848 -21.115 1.00 0.00 WATF O +ATOM 6583 H1 TIP3 3049 10.857 13.211 -21.963 1.00 0.00 WATF H +ATOM 6584 H2 TIP3 3049 10.751 13.563 -20.499 1.00 0.00 WATF H +ATOM 6585 OH2 TIP3 3050 -1.617 6.011 23.524 1.00 0.00 WATF O +ATOM 6586 H1 TIP3 3050 -1.029 6.615 24.009 1.00 0.00 WATF H +ATOM 6587 H2 TIP3 3050 -1.098 5.234 23.353 1.00 0.00 WATF H +ATOM 6588 OH2 TIP3 3051 1.413 21.206 -20.995 1.00 0.00 WATF O +ATOM 6589 H1 TIP3 3051 1.274 21.076 -21.942 1.00 0.00 WATF H +ATOM 6590 H2 TIP3 3051 0.537 21.178 -20.614 1.00 0.00 WATF H +ATOM 6591 OH2 TIP3 3052 15.990 -8.321 -22.308 1.00 0.00 WATF O +ATOM 6592 H1 TIP3 3052 16.616 -8.922 -22.750 1.00 0.00 WATF H +ATOM 6593 H2 TIP3 3052 16.155 -8.481 -21.378 1.00 0.00 WATF H +ATOM 6594 OH2 TIP3 3053 3.265 -3.187 -27.496 1.00 0.00 WATF O +ATOM 6595 H1 TIP3 3053 3.652 -3.363 -28.364 1.00 0.00 WATF H +ATOM 6596 H2 TIP3 3053 3.571 -2.282 -27.301 1.00 0.00 WATF H +ATOM 6597 OH2 TIP3 3054 11.155 18.258 -23.028 1.00 0.00 WATF O +ATOM 6598 H1 TIP3 3054 10.915 18.732 -23.840 1.00 0.00 WATF H +ATOM 6599 H2 TIP3 3054 11.974 18.700 -22.773 1.00 0.00 WATF H +ATOM 6600 OH2 TIP3 3055 10.878 7.409 -21.623 1.00 0.00 WATF O +ATOM 6601 H1 TIP3 3055 10.410 7.279 -22.475 1.00 0.00 WATF H +ATOM 6602 H2 TIP3 3055 11.032 8.361 -21.604 1.00 0.00 WATF H +ATOM 6603 OH2 TIP3 3056 11.326 -6.740 -20.916 1.00 0.00 WATF O +ATOM 6604 H1 TIP3 3056 12.020 -6.707 -21.580 1.00 0.00 WATF H +ATOM 6605 H2 TIP3 3056 11.669 -7.356 -20.276 1.00 0.00 WATF H +ATOM 6606 OH2 TIP3 3057 -17.256 12.030 20.007 1.00 0.00 WATF O +ATOM 6607 H1 TIP3 3057 -17.903 11.647 20.593 1.00 0.00 WATF H +ATOM 6608 H2 TIP3 3057 -17.717 12.769 19.598 1.00 0.00 WATF H +ATOM 6609 OH2 TIP3 3058 5.626 16.388 20.591 1.00 0.00 WATF O +ATOM 6610 H1 TIP3 3058 5.465 17.278 20.956 1.00 0.00 WATF H +ATOM 6611 H2 TIP3 3058 6.577 16.489 20.430 1.00 0.00 WATF H +ATOM 6612 OH2 TIP3 3059 11.593 10.315 -20.949 1.00 0.00 WATF O +ATOM 6613 H1 TIP3 3059 10.995 10.924 -21.399 1.00 0.00 WATF H +ATOM 6614 H2 TIP3 3059 11.862 10.894 -20.223 1.00 0.00 WATF H +ATOM 6615 OH2 TIP3 3060 -21.786 16.361 16.727 1.00 0.00 WATF O +ATOM 6616 H1 TIP3 3060 -21.312 17.123 16.376 1.00 0.00 WATF H +ATOM 6617 H2 TIP3 3060 -21.115 15.894 17.222 1.00 0.00 WATF H +ATOM 6618 OH2 TIP3 3061 -22.869 5.789 21.073 1.00 0.00 WATF O +ATOM 6619 H1 TIP3 3061 -22.738 6.696 21.382 1.00 0.00 WATF H +ATOM 6620 H2 TIP3 3061 -23.537 5.927 20.382 1.00 0.00 WATF H +ATOM 6621 OH2 TIP3 3062 5.721 4.341 -5.785 1.00 0.00 WATF O +ATOM 6622 H1 TIP3 3062 5.042 3.756 -6.106 1.00 0.00 WATF H +ATOM 6623 H2 TIP3 3062 5.246 4.835 -5.085 1.00 0.00 WATF H +ATOM 6624 OH2 TIP3 3063 6.585 6.092 -30.293 1.00 0.00 WATF O +ATOM 6625 H1 TIP3 3063 7.524 6.083 -30.102 1.00 0.00 WATF H +ATOM 6626 H2 TIP3 3063 6.407 5.116 -30.267 1.00 0.00 WATF H +ATOM 6627 OH2 TIP3 3064 1.657 22.132 -18.443 1.00 0.00 WATF O +ATOM 6628 H1 TIP3 3064 2.256 22.187 -17.675 1.00 0.00 WATF H +ATOM 6629 H2 TIP3 3064 2.251 21.531 -18.966 1.00 0.00 WATF H +ATOM 6630 OH2 TIP3 3065 4.194 5.594 -4.020 1.00 0.00 WATF O +ATOM 6631 H1 TIP3 3065 4.369 5.897 -3.126 1.00 0.00 WATF H +ATOM 6632 H2 TIP3 3065 3.258 5.816 -4.153 1.00 0.00 WATF H +TER +ATOM 6633 OH2 TIP3 3008 6.519 0.525 15.865 1.00 0.00 WATI O +ATOM 6634 H1 TIP3 3008 7.216 1.070 16.265 1.00 0.00 WATI H +ATOM 6635 H2 TIP3 3008 7.004 -0.193 15.434 1.00 0.00 WATI H +ATOM 6636 OH2 TIP3 3009 -0.435 -2.504 1.310 1.00 0.00 WATI O +ATOM 6637 H1 TIP3 3009 0.447 -2.164 1.486 1.00 0.00 WATI H +ATOM 6638 H2 TIP3 3009 -1.061 -1.800 1.502 1.00 0.00 WATI H +ATOM 6639 OH2 TIP3 3010 -2.800 1.876 23.633 1.00 0.00 WATI O +ATOM 6640 H1 TIP3 3010 -3.432 2.564 23.388 1.00 0.00 WATI H +ATOM 6641 H2 TIP3 3010 -1.986 2.212 23.263 1.00 0.00 WATI H +ATOM 6642 OH2 TIP3 3011 -2.489 -1.574 -2.200 1.00 0.00 WATI O +ATOM 6643 H1 TIP3 3011 -2.938 -1.247 -1.416 1.00 0.00 WATI H +ATOM 6644 H2 TIP3 3011 -1.634 -1.144 -2.221 1.00 0.00 WATI H +ATOM 6645 OH2 TIP3 3012 14.472 0.539 24.137 1.00 0.00 WATI O +ATOM 6646 H1 TIP3 3012 14.497 1.287 23.514 1.00 0.00 WATI H +ATOM 6647 H2 TIP3 3012 13.650 0.694 24.617 1.00 0.00 WATI H +ATOM 6648 OH2 TIP3 3013 12.053 6.920 21.058 1.00 0.00 WATI O +ATOM 6649 H1 TIP3 3013 11.198 6.755 20.634 1.00 0.00 WATI H +ATOM 6650 H2 TIP3 3013 12.261 7.831 20.735 1.00 0.00 WATI H +ATOM 6651 OH2 TIP3 3014 -1.836 -1.184 -30.141 1.00 0.00 WATI O +ATOM 6652 H1 TIP3 3014 -1.539 -0.295 -30.051 1.00 0.00 WATI H +ATOM 6653 H2 TIP3 3014 -1.071 -1.791 -30.132 1.00 0.00 WATI H +ATOM 6654 OH2 TIP3 3015 24.040 7.589 15.956 1.00 0.00 WATI O +ATOM 6655 H1 TIP3 3015 23.272 7.413 15.381 1.00 0.00 WATI H +ATOM 6656 H2 TIP3 3015 24.408 8.401 15.598 1.00 0.00 WATI H +ATOM 6657 OH2 TIP3 3016 0.432 -10.485 -18.704 1.00 0.00 WATI O +ATOM 6658 H1 TIP3 3016 -0.111 -11.003 -19.327 1.00 0.00 WATI H +ATOM 6659 H2 TIP3 3016 0.517 -9.638 -19.164 1.00 0.00 WATI H +ATOM 6660 OH2 TIP3 3017 18.746 -2.750 20.604 1.00 0.00 WATI O +ATOM 6661 H1 TIP3 3017 18.922 -3.425 21.284 1.00 0.00 WATI H +ATOM 6662 H2 TIP3 3017 18.694 -3.315 19.827 1.00 0.00 WATI H +ATOM 6663 OH2 TIP3 3018 9.694 -5.852 19.440 1.00 0.00 WATI O +ATOM 6664 H1 TIP3 3018 9.228 -5.081 19.022 1.00 0.00 WATI H +ATOM 6665 H2 TIP3 3018 9.847 -5.532 20.343 1.00 0.00 WATI H +ATOM 6666 OH2 TIP3 3019 14.628 16.863 17.952 1.00 0.00 WATI O +ATOM 6667 H1 TIP3 3019 14.911 17.775 18.093 1.00 0.00 WATI H +ATOM 6668 H2 TIP3 3019 15.445 16.354 18.153 1.00 0.00 WATI H +ATOM 6669 OH2 TIP3 3020 9.769 5.807 22.726 1.00 0.00 WATI O +ATOM 6670 H1 TIP3 3020 9.268 5.505 23.488 1.00 0.00 WATI H +ATOM 6671 H2 TIP3 3020 9.154 5.715 21.988 1.00 0.00 WATI H +ATOM 6672 OH2 TIP3 3021 19.008 -5.164 21.526 1.00 0.00 WATI O +ATOM 6673 H1 TIP3 3021 19.952 -4.937 21.580 1.00 0.00 WATI H +ATOM 6674 H2 TIP3 3021 19.031 -6.114 21.672 1.00 0.00 WATI H +ATOM 6675 OH2 TIP3 3022 16.836 15.389 18.465 1.00 0.00 WATI O +ATOM 6676 H1 TIP3 3022 17.765 15.256 18.692 1.00 0.00 WATI H +ATOM 6677 H2 TIP3 3022 16.469 14.576 18.878 1.00 0.00 WATI H +ATOM 6678 OH2 TIP3 3023 8.970 10.788 27.777 1.00 0.00 WATI O +ATOM 6679 H1 TIP3 3023 8.622 11.360 27.079 1.00 0.00 WATI H +ATOM 6680 H2 TIP3 3023 9.933 10.925 27.716 1.00 0.00 WATI H +ATOM 6681 OH2 TIP3 3024 4.109 7.828 23.585 1.00 0.00 WATI O +ATOM 6682 H1 TIP3 3024 4.405 8.549 24.155 1.00 0.00 WATI H +ATOM 6683 H2 TIP3 3024 3.133 7.882 23.622 1.00 0.00 WATI H +ATOM 6684 OH2 TIP3 3025 10.215 -4.906 21.910 1.00 0.00 WATI O +ATOM 6685 H1 TIP3 3025 10.414 -4.488 22.764 1.00 0.00 WATI H +ATOM 6686 H2 TIP3 3025 9.260 -4.767 21.837 1.00 0.00 WATI H +ATOM 6687 OH2 TIP3 3026 11.145 13.142 25.847 1.00 0.00 WATI O +ATOM 6688 H1 TIP3 3026 10.194 13.166 25.660 1.00 0.00 WATI H +ATOM 6689 H2 TIP3 3026 11.217 12.452 26.520 1.00 0.00 WATI H +ATOM 6690 OH2 TIP3 3027 20.249 -3.275 -21.554 1.00 0.00 WATI O +ATOM 6691 H1 TIP3 3027 20.685 -3.697 -20.831 1.00 0.00 WATI H +ATOM 6692 H2 TIP3 3027 21.035 -2.736 -21.772 1.00 0.00 WATI H +ATOM 6693 OH2 TIP3 3028 4.341 13.576 21.183 1.00 0.00 WATI O +ATOM 6694 H1 TIP3 3028 4.483 12.728 21.621 1.00 0.00 WATI H +ATOM 6695 H2 TIP3 3028 5.101 14.144 21.384 1.00 0.00 WATI H +ATOM 6696 OH2 TIP3 3029 6.331 -0.433 25.086 1.00 0.00 WATI O +ATOM 6697 H1 TIP3 3029 5.649 0.251 25.164 1.00 0.00 WATI H +ATOM 6698 H2 TIP3 3029 6.164 -0.980 25.860 1.00 0.00 WATI H +ATOM 6699 OH2 TIP3 3030 9.321 -7.118 -18.688 1.00 0.00 WATI O +ATOM 6700 H1 TIP3 3030 9.911 -6.808 -19.391 1.00 0.00 WATI H +ATOM 6701 H2 TIP3 3030 8.496 -7.281 -19.168 1.00 0.00 WATI H +ATOM 6702 OH2 TIP3 3031 8.247 12.708 25.651 1.00 0.00 WATI O +ATOM 6703 H1 TIP3 3031 8.209 13.495 25.082 1.00 0.00 WATI H +ATOM 6704 H2 TIP3 3031 7.313 12.525 25.754 1.00 0.00 WATI H +ATOM 6705 OH2 TIP3 3032 20.024 19.253 13.696 1.00 0.00 WATI O +ATOM 6706 H1 TIP3 3032 20.513 18.524 13.340 1.00 0.00 WATI H +ATOM 6707 H2 TIP3 3032 19.367 18.897 14.290 1.00 0.00 WATI H +ATOM 6708 OH2 TIP3 3033 15.109 -9.324 -14.124 1.00 0.00 WATI O +ATOM 6709 H1 TIP3 3033 14.273 -9.288 -13.654 1.00 0.00 WATI H +ATOM 6710 H2 TIP3 3033 14.895 -9.892 -14.863 1.00 0.00 WATI H +ATOM 6711 OH2 TIP3 3034 8.721 -1.432 23.814 1.00 0.00 WATI O +ATOM 6712 H1 TIP3 3034 8.674 -0.894 22.990 1.00 0.00 WATI H +ATOM 6713 H2 TIP3 3034 7.957 -1.032 24.285 1.00 0.00 WATI H +ATOM 6714 OH2 TIP3 3035 15.265 17.153 25.131 1.00 0.00 WATI O +ATOM 6715 H1 TIP3 3035 14.420 16.676 25.111 1.00 0.00 WATI H +ATOM 6716 H2 TIP3 3035 15.912 16.476 25.339 1.00 0.00 WATI H +ATOM 6717 OH2 TIP3 3036 -0.798 -12.155 -20.512 1.00 0.00 WATI O +ATOM 6718 H1 TIP3 3036 -1.485 -11.495 -20.799 1.00 0.00 WATI H +ATOM 6719 H2 TIP3 3036 -0.912 -12.716 -21.278 1.00 0.00 WATI H +ATOM 6720 OH2 TIP3 3037 11.650 -10.984 -15.121 1.00 0.00 WATI O +ATOM 6721 H1 TIP3 3037 12.409 -10.414 -15.049 1.00 0.00 WATI H +ATOM 6722 H2 TIP3 3037 11.457 -11.075 -16.056 1.00 0.00 WATI H +ATOM 6723 OH2 TIP3 3038 7.142 -7.741 -20.402 1.00 0.00 WATI O +ATOM 6724 H1 TIP3 3038 7.929 -7.983 -20.890 1.00 0.00 WATI H +ATOM 6725 H2 TIP3 3038 6.443 -8.226 -20.865 1.00 0.00 WATI H +ATOM 6726 OH2 TIP3 3039 14.648 6.238 -21.099 1.00 0.00 WATI O +ATOM 6727 H1 TIP3 3039 13.930 5.589 -21.101 1.00 0.00 WATI H +ATOM 6728 H2 TIP3 3039 14.793 6.359 -20.158 1.00 0.00 WATI H +ATOM 6729 OH2 TIP3 3040 15.065 -7.080 -18.976 1.00 0.00 WATI O +ATOM 6730 H1 TIP3 3040 15.006 -7.397 -19.878 1.00 0.00 WATI H +ATOM 6731 H2 TIP3 3040 15.546 -7.787 -18.511 1.00 0.00 WATI H +ATOM 6732 OH2 TIP3 3041 -2.505 -5.078 -21.972 1.00 0.00 WATI O +ATOM 6733 H1 TIP3 3041 -2.417 -5.252 -21.033 1.00 0.00 WATI H +ATOM 6734 H2 TIP3 3041 -3.433 -4.877 -22.099 1.00 0.00 WATI H +ATOM 6735 OH2 TIP3 3042 5.973 -9.975 -30.587 1.00 0.00 WATI O +ATOM 6736 H1 TIP3 3042 5.592 -10.853 -30.778 1.00 0.00 WATI H +ATOM 6737 H2 TIP3 3042 5.178 -9.437 -30.466 1.00 0.00 WATI H +ATOM 6738 OH2 TIP3 3043 14.816 19.784 18.521 1.00 0.00 WATI O +ATOM 6739 H1 TIP3 3043 14.135 19.465 19.119 1.00 0.00 WATI H +ATOM 6740 H2 TIP3 3043 14.660 20.730 18.620 1.00 0.00 WATI H +ATOM 6741 OH2 TIP3 3044 17.192 -9.554 -18.700 1.00 0.00 WATI O +ATOM 6742 H1 TIP3 3044 16.870 -10.473 -18.701 1.00 0.00 WATI H +ATOM 6743 H2 TIP3 3044 17.753 -9.556 -19.485 1.00 0.00 WATI H +ATOM 6744 OH2 TIP3 3045 17.428 -9.820 -15.923 1.00 0.00 WATI O +ATOM 6745 H1 TIP3 3045 16.570 -9.570 -15.572 1.00 0.00 WATI H +ATOM 6746 H2 TIP3 3045 17.426 -9.665 -16.885 1.00 0.00 WATI H +ATOM 6747 OH2 TIP3 3046 11.731 -11.488 -18.261 1.00 0.00 WATI O +ATOM 6748 H1 TIP3 3046 12.085 -11.838 -19.065 1.00 0.00 WATI H +ATOM 6749 H2 TIP3 3046 12.388 -11.785 -17.613 1.00 0.00 WATI H +ATOM 6750 OH2 TIP3 3047 8.554 -12.885 -19.654 1.00 0.00 WATI O +ATOM 6751 H1 TIP3 3047 8.180 -12.228 -20.271 1.00 0.00 WATI H +ATOM 6752 H2 TIP3 3047 9.488 -12.668 -19.797 1.00 0.00 WATI H +ATOM 6753 OH2 TIP3 3048 15.837 -11.775 -19.343 1.00 0.00 WATI O +ATOM 6754 H1 TIP3 3048 16.471 -12.335 -18.871 1.00 0.00 WATI H +ATOM 6755 H2 TIP3 3048 15.234 -12.411 -19.693 1.00 0.00 WATI H +ATOM 6756 OH2 TIP3 3049 12.830 -10.788 -21.145 1.00 0.00 WATI O +ATOM 6757 H1 TIP3 3049 13.193 -10.612 -22.021 1.00 0.00 WATI H +ATOM 6758 H2 TIP3 3049 13.579 -10.642 -20.565 1.00 0.00 WATI H +ATOM 6759 OH2 TIP3 3050 6.034 1.663 23.512 1.00 0.00 WATI O +ATOM 6760 H1 TIP3 3050 6.629 1.048 23.968 1.00 0.00 WATI H +ATOM 6761 H2 TIP3 3050 5.296 1.110 23.277 1.00 0.00 WATI H +ATOM 6762 OH2 TIP3 3051 21.594 -1.180 -20.903 1.00 0.00 WATI O +ATOM 6763 H1 TIP3 3051 21.170 -1.181 -21.773 1.00 0.00 WATI H +ATOM 6764 H2 TIP3 3051 21.211 -0.375 -20.547 1.00 0.00 WATI H +ATOM 6765 OH2 TIP3 3052 -8.170 -15.985 -22.288 1.00 0.00 WATI O +ATOM 6766 H1 TIP3 3052 -8.917 -16.304 -22.815 1.00 0.00 WATI H +ATOM 6767 H2 TIP3 3052 -8.584 -15.914 -21.433 1.00 0.00 WATI H +ATOM 6768 OH2 TIP3 3053 -3.199 -3.255 -27.491 1.00 0.00 WATI O +ATOM 6769 H1 TIP3 3053 -3.356 -3.607 -28.375 1.00 0.00 WATI H +ATOM 6770 H2 TIP3 3053 -2.282 -3.532 -27.301 1.00 0.00 WATI H +ATOM 6771 OH2 TIP3 3054 18.204 -11.208 -23.137 1.00 0.00 WATI O +ATOM 6772 H1 TIP3 3054 18.849 -10.965 -23.812 1.00 0.00 WATI H +ATOM 6773 H2 TIP3 3054 18.620 -12.007 -22.790 1.00 0.00 WATI H +ATOM 6774 OH2 TIP3 3055 7.395 -10.920 -21.641 1.00 0.00 WATI O +ATOM 6775 H1 TIP3 3055 7.281 -10.425 -22.477 1.00 0.00 WATI H +ATOM 6776 H2 TIP3 3055 8.342 -10.998 -21.534 1.00 0.00 WATI H +ATOM 6777 OH2 TIP3 3056 -6.730 -11.347 -20.927 1.00 0.00 WATI O +ATOM 6778 H1 TIP3 3056 -6.726 -12.027 -21.597 1.00 0.00 WATI H +ATOM 6779 H2 TIP3 3056 -7.397 -11.646 -20.311 1.00 0.00 WATI H +ATOM 6780 OH2 TIP3 3057 11.981 17.310 19.955 1.00 0.00 WATI O +ATOM 6781 H1 TIP3 3057 11.657 17.945 20.608 1.00 0.00 WATI H +ATOM 6782 H2 TIP3 3057 12.755 17.741 19.606 1.00 0.00 WATI H +ATOM 6783 OH2 TIP3 3058 16.422 -5.801 20.862 1.00 0.00 WATI O +ATOM 6784 H1 TIP3 3058 17.338 -5.486 20.934 1.00 0.00 WATI H +ATOM 6785 H2 TIP3 3058 16.556 -6.583 20.323 1.00 0.00 WATI H +ATOM 6786 OH2 TIP3 3059 10.240 -11.541 -20.926 1.00 0.00 WATI O +ATOM 6787 H1 TIP3 3059 10.827 -11.006 -21.475 1.00 0.00 WATI H +ATOM 6788 H2 TIP3 3059 10.821 -11.733 -20.186 1.00 0.00 WATI H +ATOM 6789 OH2 TIP3 3060 16.493 21.759 16.868 1.00 0.00 WATI O +ATOM 6790 H1 TIP3 3060 16.993 21.269 16.210 1.00 0.00 WATI H +ATOM 6791 H2 TIP3 3060 15.905 21.093 17.229 1.00 0.00 WATI H +ATOM 6792 OH2 TIP3 3061 6.153 22.580 20.992 1.00 0.00 WATI O +ATOM 6793 H1 TIP3 3061 7.104 22.358 21.011 1.00 0.00 WATI H +ATOM 6794 H2 TIP3 3061 6.137 23.241 20.293 1.00 0.00 WATI H +ATOM 6795 OH2 TIP3 3062 4.339 -5.722 -5.788 1.00 0.00 WATI O +ATOM 6796 H1 TIP3 3062 3.753 -5.042 -6.107 1.00 0.00 WATI H +ATOM 6797 H2 TIP3 3062 4.833 -5.245 -5.088 1.00 0.00 WATI H +ATOM 6798 OH2 TIP3 3063 6.125 -6.575 -30.134 1.00 0.00 WATI O +ATOM 6799 H1 TIP3 3063 6.163 -7.528 -30.064 1.00 0.00 WATI H +ATOM 6800 H2 TIP3 3063 5.143 -6.454 -30.217 1.00 0.00 WATI H +ATOM 6801 OH2 TIP3 3064 22.566 -2.835 -18.479 1.00 0.00 WATI O +ATOM 6802 H1 TIP3 3064 22.426 -3.172 -17.570 1.00 0.00 WATI H +ATOM 6803 H2 TIP3 3064 21.754 -2.348 -18.585 1.00 0.00 WATI H +ATOM 6804 OH2 TIP3 3065 5.591 -4.189 -4.024 1.00 0.00 WATI O +ATOM 6805 H1 TIP3 3065 5.896 -4.370 -3.131 1.00 0.00 WATI H +ATOM 6806 H2 TIP3 3065 5.803 -3.248 -4.147 1.00 0.00 WATI H +TER +ATOM 6807 OH2 TIP3 3008 -6.514 -0.535 15.868 1.00 0.00 WATL O +ATOM 6808 H1 TIP3 3008 -7.211 -1.080 16.267 1.00 0.00 WATL H +ATOM 6809 H2 TIP3 3008 -6.999 0.183 15.436 1.00 0.00 WATL H +ATOM 6810 OH2 TIP3 3009 0.442 2.531 1.362 1.00 0.00 WATL O +ATOM 6811 H1 TIP3 3009 1.296 2.969 1.463 1.00 0.00 WATL H +ATOM 6812 H2 TIP3 3009 -0.143 3.285 1.497 1.00 0.00 WATL H +ATOM 6813 OH2 TIP3 3010 2.808 -1.906 23.708 1.00 0.00 WATL O +ATOM 6814 H1 TIP3 3010 3.545 -2.492 23.492 1.00 0.00 WATL H +ATOM 6815 H2 TIP3 3010 2.104 -2.329 23.201 1.00 0.00 WATL H +ATOM 6816 OH2 TIP3 3011 2.460 1.597 -2.161 1.00 0.00 WATL O +ATOM 6817 H1 TIP3 3011 2.539 1.002 -1.419 1.00 0.00 WATL H +ATOM 6818 H2 TIP3 3011 1.639 1.352 -2.594 1.00 0.00 WATL H +ATOM 6819 OH2 TIP3 3012 -14.380 -0.520 24.038 1.00 0.00 WATL O +ATOM 6820 H1 TIP3 3012 -14.478 -1.306 23.462 1.00 0.00 WATL H +ATOM 6821 H2 TIP3 3012 -13.700 -0.816 24.655 1.00 0.00 WATL H +ATOM 6822 OH2 TIP3 3013 -12.043 -6.925 21.052 1.00 0.00 WATL O +ATOM 6823 H1 TIP3 3013 -11.186 -6.759 20.633 1.00 0.00 WATL H +ATOM 6824 H2 TIP3 3013 -12.247 -7.836 20.729 1.00 0.00 WATL H +ATOM 6825 OH2 TIP3 3014 1.657 0.933 -30.172 1.00 0.00 WATL O +ATOM 6826 H1 TIP3 3014 0.758 0.927 -30.517 1.00 0.00 WATL H +ATOM 6827 H2 TIP3 3014 1.920 0.035 -30.037 1.00 0.00 WATL H +ATOM 6828 OH2 TIP3 3015 -24.005 -7.619 15.960 1.00 0.00 WATL O +ATOM 6829 H1 TIP3 3015 -23.257 -7.419 15.361 1.00 0.00 WATL H +ATOM 6830 H2 TIP3 3015 -24.422 -8.361 15.521 1.00 0.00 WATL H +ATOM 6831 OH2 TIP3 3016 -0.441 10.497 -18.702 1.00 0.00 WATL O +ATOM 6832 H1 TIP3 3016 0.109 11.009 -19.325 1.00 0.00 WATL H +ATOM 6833 H2 TIP3 3016 -0.522 9.643 -19.155 1.00 0.00 WATL H +ATOM 6834 OH2 TIP3 3017 -18.733 2.750 20.652 1.00 0.00 WATL O +ATOM 6835 H1 TIP3 3017 -18.902 3.432 21.318 1.00 0.00 WATL H +ATOM 6836 H2 TIP3 3017 -18.700 3.283 19.852 1.00 0.00 WATL H +ATOM 6837 OH2 TIP3 3018 -9.676 5.828 19.495 1.00 0.00 WATL O +ATOM 6838 H1 TIP3 3018 -9.220 5.067 19.047 1.00 0.00 WATL H +ATOM 6839 H2 TIP3 3018 -9.826 5.517 20.396 1.00 0.00 WATL H +ATOM 6840 OH2 TIP3 3019 -14.580 -16.919 17.957 1.00 0.00 WATL O +ATOM 6841 H1 TIP3 3019 -14.936 -17.802 18.077 1.00 0.00 WATL H +ATOM 6842 H2 TIP3 3019 -15.379 -16.363 18.112 1.00 0.00 WATL H +ATOM 6843 OH2 TIP3 3020 -9.787 -5.965 22.778 1.00 0.00 WATL O +ATOM 6844 H1 TIP3 3020 -9.344 -5.521 23.508 1.00 0.00 WATL H +ATOM 6845 H2 TIP3 3020 -9.251 -5.691 22.018 1.00 0.00 WATL H +ATOM 6846 OH2 TIP3 3021 -19.026 5.222 21.353 1.00 0.00 WATL O +ATOM 6847 H1 TIP3 3021 -19.907 4.908 21.606 1.00 0.00 WATL H +ATOM 6848 H2 TIP3 3021 -18.975 6.084 21.778 1.00 0.00 WATL H +ATOM 6849 OH2 TIP3 3022 -16.773 -15.346 18.376 1.00 0.00 WATL O +ATOM 6850 H1 TIP3 3022 -17.694 -15.316 18.662 1.00 0.00 WATL H +ATOM 6851 H2 TIP3 3022 -16.460 -14.551 18.854 1.00 0.00 WATL H +ATOM 6852 OH2 TIP3 3023 -8.941 -10.889 27.685 1.00 0.00 WATL O +ATOM 6853 H1 TIP3 3023 -8.664 -11.456 26.961 1.00 0.00 WATL H +ATOM 6854 H2 TIP3 3023 -9.911 -10.951 27.690 1.00 0.00 WATL H +ATOM 6855 OH2 TIP3 3024 -4.100 -7.845 23.593 1.00 0.00 WATL O +ATOM 6856 H1 TIP3 3024 -4.333 -8.607 24.138 1.00 0.00 WATL H +ATOM 6857 H2 TIP3 3024 -3.119 -7.861 23.623 1.00 0.00 WATL H +ATOM 6858 OH2 TIP3 3025 -10.206 4.901 22.009 1.00 0.00 WATL O +ATOM 6859 H1 TIP3 3025 -10.393 4.402 22.801 1.00 0.00 WATL H +ATOM 6860 H2 TIP3 3025 -9.258 4.757 21.874 1.00 0.00 WATL H +ATOM 6861 OH2 TIP3 3026 -11.052 -13.285 25.955 1.00 0.00 WATL O +ATOM 6862 H1 TIP3 3026 -10.169 -13.114 25.597 1.00 0.00 WATL H +ATOM 6863 H2 TIP3 3026 -11.206 -12.476 26.479 1.00 0.00 WATL H +ATOM 6864 OH2 TIP3 3027 -21.292 3.981 -21.159 1.00 0.00 WATL O +ATOM 6865 H1 TIP3 3027 -21.736 3.876 -20.313 1.00 0.00 WATL H +ATOM 6866 H2 TIP3 3027 -21.338 3.048 -21.459 1.00 0.00 WATL H +ATOM 6867 OH2 TIP3 3028 -4.338 -13.600 21.126 1.00 0.00 WATL O +ATOM 6868 H1 TIP3 3028 -4.437 -12.765 21.603 1.00 0.00 WATL H +ATOM 6869 H2 TIP3 3028 -5.093 -14.155 21.361 1.00 0.00 WATL H +ATOM 6870 OH2 TIP3 3029 -6.407 0.387 25.210 1.00 0.00 WATL O +ATOM 6871 H1 TIP3 3029 -5.663 -0.239 25.186 1.00 0.00 WATL H +ATOM 6872 H2 TIP3 3029 -6.170 0.930 25.961 1.00 0.00 WATL H +ATOM 6873 OH2 TIP3 3030 -9.332 7.129 -18.703 1.00 0.00 WATL O +ATOM 6874 H1 TIP3 3030 -9.919 6.838 -19.420 1.00 0.00 WATL H +ATOM 6875 H2 TIP3 3030 -8.510 7.309 -19.184 1.00 0.00 WATL H +ATOM 6876 OH2 TIP3 3031 -8.260 -12.854 25.667 1.00 0.00 WATL O +ATOM 6877 H1 TIP3 3031 -8.136 -13.547 24.994 1.00 0.00 WATL H +ATOM 6878 H2 TIP3 3031 -7.370 -12.486 25.785 1.00 0.00 WATL H +ATOM 6879 OH2 TIP3 3032 -19.627 -19.461 13.798 1.00 0.00 WATL O +ATOM 6880 H1 TIP3 3032 -20.271 -18.870 13.400 1.00 0.00 WATL H +ATOM 6881 H2 TIP3 3032 -19.248 -18.934 14.498 1.00 0.00 WATL H +ATOM 6882 OH2 TIP3 3033 -15.100 9.361 -14.174 1.00 0.00 WATL O +ATOM 6883 H1 TIP3 3033 -14.314 9.298 -13.625 1.00 0.00 WATL H +ATOM 6884 H2 TIP3 3033 -14.821 9.974 -14.846 1.00 0.00 WATL H +ATOM 6885 OH2 TIP3 3034 -8.689 1.441 23.752 1.00 0.00 WATL O +ATOM 6886 H1 TIP3 3034 -8.729 0.864 22.958 1.00 0.00 WATL H +ATOM 6887 H2 TIP3 3034 -8.010 0.950 24.262 1.00 0.00 WATL H +ATOM 6888 OH2 TIP3 3035 -15.205 -17.138 25.294 1.00 0.00 WATL O +ATOM 6889 H1 TIP3 3035 -14.400 -16.627 25.149 1.00 0.00 WATL H +ATOM 6890 H2 TIP3 3035 -15.924 -16.506 25.227 1.00 0.00 WATL H +ATOM 6891 OH2 TIP3 3036 0.774 12.143 -20.503 1.00 0.00 WATL O +ATOM 6892 H1 TIP3 3036 1.467 11.480 -20.779 1.00 0.00 WATL H +ATOM 6893 H2 TIP3 3036 0.929 12.706 -21.262 1.00 0.00 WATL H +ATOM 6894 OH2 TIP3 3037 -11.704 11.039 -15.091 1.00 0.00 WATL O +ATOM 6895 H1 TIP3 3037 -12.407 10.400 -15.027 1.00 0.00 WATL H +ATOM 6896 H2 TIP3 3037 -11.470 11.082 -16.030 1.00 0.00 WATL H +ATOM 6897 OH2 TIP3 3038 -7.173 7.775 -20.409 1.00 0.00 WATL O +ATOM 6898 H1 TIP3 3038 -7.946 7.994 -20.933 1.00 0.00 WATL H +ATOM 6899 H2 TIP3 3038 -6.456 8.226 -20.879 1.00 0.00 WATL H +ATOM 6900 OH2 TIP3 3039 -14.855 -5.236 -20.701 1.00 0.00 WATL O +ATOM 6901 H1 TIP3 3039 -13.967 -5.406 -21.032 1.00 0.00 WATL H +ATOM 6902 H2 TIP3 3039 -14.978 -6.006 -20.111 1.00 0.00 WATL H +ATOM 6903 OH2 TIP3 3040 -15.062 6.989 -18.981 1.00 0.00 WATL O +ATOM 6904 H1 TIP3 3040 -14.873 7.332 -19.861 1.00 0.00 WATL H +ATOM 6905 H2 TIP3 3040 -15.209 7.779 -18.445 1.00 0.00 WATL H +ATOM 6906 OH2 TIP3 3041 2.500 5.110 -21.976 1.00 0.00 WATL O +ATOM 6907 H1 TIP3 3041 2.402 5.232 -21.030 1.00 0.00 WATL H +ATOM 6908 H2 TIP3 3041 3.421 4.879 -22.099 1.00 0.00 WATL H +ATOM 6909 OH2 TIP3 3042 -5.989 9.928 -30.658 1.00 0.00 WATL O +ATOM 6910 H1 TIP3 3042 -5.624 10.810 -30.723 1.00 0.00 WATL H +ATOM 6911 H2 TIP3 3042 -5.191 9.392 -30.546 1.00 0.00 WATL H +ATOM 6912 OH2 TIP3 3043 -14.822 -19.897 18.481 1.00 0.00 WATL O +ATOM 6913 H1 TIP3 3043 -14.190 -19.486 19.072 1.00 0.00 WATL H +ATOM 6914 H2 TIP3 3043 -14.754 -20.823 18.738 1.00 0.00 WATL H +ATOM 6915 OH2 TIP3 3044 -17.593 10.711 -18.349 1.00 0.00 WATL O +ATOM 6916 H1 TIP3 3044 -16.641 10.820 -18.493 1.00 0.00 WATL H +ATOM 6917 H2 TIP3 3044 -17.738 10.180 -19.144 1.00 0.00 WATL H +ATOM 6918 OH2 TIP3 3045 -17.431 9.452 -15.977 1.00 0.00 WATL O +ATOM 6919 H1 TIP3 3045 -16.591 9.664 -15.533 1.00 0.00 WATL H +ATOM 6920 H2 TIP3 3045 -17.451 9.938 -16.820 1.00 0.00 WATL H +ATOM 6921 OH2 TIP3 3046 -11.849 11.336 -18.206 1.00 0.00 WATL O +ATOM 6922 H1 TIP3 3046 -11.934 11.944 -18.947 1.00 0.00 WATL H +ATOM 6923 H2 TIP3 3046 -12.337 11.852 -17.554 1.00 0.00 WATL H +ATOM 6924 OH2 TIP3 3047 -8.636 13.002 -19.722 1.00 0.00 WATL O +ATOM 6925 H1 TIP3 3047 -8.264 12.276 -20.248 1.00 0.00 WATL H +ATOM 6926 H2 TIP3 3047 -9.549 12.689 -19.703 1.00 0.00 WATL H +ATOM 6927 OH2 TIP3 3048 -15.646 11.631 -19.575 1.00 0.00 WATL O +ATOM 6928 H1 TIP3 3048 -16.322 12.068 -19.011 1.00 0.00 WATL H +ATOM 6929 H2 TIP3 3048 -15.046 12.377 -19.687 1.00 0.00 WATL H +ATOM 6930 OH2 TIP3 3049 -12.879 10.849 -21.074 1.00 0.00 WATL O +ATOM 6931 H1 TIP3 3049 -13.216 10.712 -21.960 1.00 0.00 WATL H +ATOM 6932 H2 TIP3 3049 -13.634 10.703 -20.504 1.00 0.00 WATL H +ATOM 6933 OH2 TIP3 3050 -5.970 -1.656 23.592 1.00 0.00 WATL O +ATOM 6934 H1 TIP3 3050 -6.591 -1.019 23.996 1.00 0.00 WATL H +ATOM 6935 H2 TIP3 3050 -5.284 -1.081 23.252 1.00 0.00 WATL H +ATOM 6936 OH2 TIP3 3051 -21.179 1.403 -20.951 1.00 0.00 WATL O +ATOM 6937 H1 TIP3 3051 -21.031 1.299 -21.899 1.00 0.00 WATL H +ATOM 6938 H2 TIP3 3051 -21.121 0.519 -20.586 1.00 0.00 WATL H +ATOM 6939 OH2 TIP3 3052 8.262 16.037 -22.150 1.00 0.00 WATL O +ATOM 6940 H1 TIP3 3052 8.840 16.558 -22.751 1.00 0.00 WATL H +ATOM 6941 H2 TIP3 3052 8.716 16.086 -21.319 1.00 0.00 WATL H +ATOM 6942 OH2 TIP3 3053 3.166 3.219 -27.508 1.00 0.00 WATL O +ATOM 6943 H1 TIP3 3053 3.360 3.632 -28.358 1.00 0.00 WATL H +ATOM 6944 H2 TIP3 3053 2.280 3.574 -27.305 1.00 0.00 WATL H +ATOM 6945 OH2 TIP3 3054 -18.287 11.325 -23.001 1.00 0.00 WATL O +ATOM 6946 H1 TIP3 3054 -18.742 10.987 -23.780 1.00 0.00 WATL H +ATOM 6947 H2 TIP3 3054 -18.776 12.131 -22.844 1.00 0.00 WATL H +ATOM 6948 OH2 TIP3 3055 -7.370 10.966 -21.697 1.00 0.00 WATL O +ATOM 6949 H1 TIP3 3055 -7.297 10.406 -22.493 1.00 0.00 WATL H +ATOM 6950 H2 TIP3 3055 -8.318 11.022 -21.571 1.00 0.00 WATL H +ATOM 6951 OH2 TIP3 3056 6.712 11.368 -20.892 1.00 0.00 WATL O +ATOM 6952 H1 TIP3 3056 6.742 12.009 -21.609 1.00 0.00 WATL H +ATOM 6953 H2 TIP3 3056 7.383 11.674 -20.291 1.00 0.00 WATL H +ATOM 6954 OH2 TIP3 3057 -12.073 -17.245 20.003 1.00 0.00 WATL O +ATOM 6955 H1 TIP3 3057 -11.633 -17.914 20.540 1.00 0.00 WATL H +ATOM 6956 H2 TIP3 3057 -12.772 -17.728 19.564 1.00 0.00 WATL H +ATOM 6957 OH2 TIP3 3058 -16.400 5.738 20.848 1.00 0.00 WATL O +ATOM 6958 H1 TIP3 3058 -17.344 5.501 20.914 1.00 0.00 WATL H +ATOM 6959 H2 TIP3 3058 -16.472 6.605 20.429 1.00 0.00 WATL H +ATOM 6960 OH2 TIP3 3059 -10.266 11.489 -20.818 1.00 0.00 WATL O +ATOM 6961 H1 TIP3 3059 -10.797 11.136 -21.539 1.00 0.00 WATL H +ATOM 6962 H2 TIP3 3059 -10.948 11.790 -20.208 1.00 0.00 WATL H +ATOM 6963 OH2 TIP3 3060 -16.578 -21.744 16.780 1.00 0.00 WATL O +ATOM 6964 H1 TIP3 3060 -17.028 -21.132 16.210 1.00 0.00 WATL H +ATOM 6965 H2 TIP3 3060 -15.919 -21.188 17.204 1.00 0.00 WATL H +ATOM 6966 OH2 TIP3 3061 -5.681 -22.224 21.171 1.00 0.00 WATL O +ATOM 6967 H1 TIP3 3061 -6.634 -22.015 21.196 1.00 0.00 WATL H +ATOM 6968 H2 TIP3 3061 -5.780 -22.818 20.388 1.00 0.00 WATL H +ATOM 6969 OH2 TIP3 3062 -4.333 5.717 -5.773 1.00 0.00 WATL O +ATOM 6970 H1 TIP3 3062 -3.748 5.036 -6.093 1.00 0.00 WATL H +ATOM 6971 H2 TIP3 3062 -4.828 5.239 -5.076 1.00 0.00 WATL H +ATOM 6972 OH2 TIP3 3063 -6.122 6.619 -30.168 1.00 0.00 WATL O +ATOM 6973 H1 TIP3 3063 -6.118 7.570 -30.042 1.00 0.00 WATL H +ATOM 6974 H2 TIP3 3063 -5.141 6.487 -30.265 1.00 0.00 WATL H +ATOM 6975 OH2 TIP3 3064 -21.324 3.130 -17.875 1.00 0.00 WATL O +ATOM 6976 H1 TIP3 3064 -21.806 3.084 -17.004 1.00 0.00 WATL H +ATOM 6977 H2 TIP3 3064 -21.790 2.451 -18.357 1.00 0.00 WATL H +ATOM 6978 OH2 TIP3 3065 -5.586 4.192 -4.012 1.00 0.00 WATL O +ATOM 6979 H1 TIP3 3065 -5.909 4.369 -3.126 1.00 0.00 WATL H +ATOM 6980 H2 TIP3 3065 -5.809 3.256 -4.151 1.00 0.00 WATL H +TER +ATOM 6981 N POPC 1 -24.490 -15.621 19.635 1.00 1.00 MEMB N +ATOM 6982 C12 POPC 1 -25.063 -16.292 18.389 1.00 1.00 MEMB C +ATOM 6983 H12A POPC 1 -24.261 -16.662 17.753 1.00 1.00 MEMB H +ATOM 6984 H12B POPC 1 -25.595 -15.538 17.823 1.00 1.00 MEMB H +ATOM 6985 C13 POPC 1 -25.594 -15.251 20.576 1.00 1.00 MEMB C +ATOM 6986 H13A POPC 1 -25.984 -16.170 21.034 1.00 1.00 MEMB H +ATOM 6987 H13B POPC 1 -25.261 -14.584 21.357 1.00 1.00 MEMB H +ATOM 6988 H13C POPC 1 -26.446 -14.789 20.080 1.00 1.00 MEMB H +ATOM 6989 C14 POPC 1 -23.544 -16.506 20.376 1.00 1.00 MEMB C +ATOM 6990 H14A POPC 1 -24.070 -17.316 20.883 1.00 1.00 MEMB H +ATOM 6991 H14B POPC 1 -22.854 -17.040 19.723 1.00 1.00 MEMB H +ATOM 6992 H14C POPC 1 -22.984 -15.939 21.091 1.00 1.00 MEMB H +ATOM 6993 C15 POPC 1 -23.721 -14.414 19.229 1.00 1.00 MEMB C +ATOM 6994 H15A POPC 1 -24.353 -13.722 18.690 1.00 1.00 MEMB H +ATOM 6995 H15B POPC 1 -22.894 -14.704 18.589 1.00 1.00 MEMB H +ATOM 6996 H15C POPC 1 -23.322 -13.919 20.104 1.00 1.00 MEMB H +ATOM 6997 C11 POPC 1 -26.010 -17.499 18.568 1.00 1.00 MEMB C +ATOM 6998 H11A POPC 1 -26.402 -17.804 17.566 1.00 1.00 MEMB H +ATOM 6999 H11B POPC 1 -26.901 -17.187 19.163 1.00 1.00 MEMB H +ATOM 7000 P POPC 1 -24.305 -19.537 18.478 1.00 1.00 MEMB P +ATOM 7001 O13 POPC 1 -24.862 -20.907 18.398 1.00 1.00 MEMB O +ATOM 7002 O14 POPC 1 -22.949 -19.301 19.047 1.00 1.00 MEMB O +ATOM 7003 O12 POPC 1 -25.333 -18.577 19.209 1.00 1.00 MEMB O +ATOM 7004 O11 POPC 1 -24.320 -18.935 17.011 1.00 1.00 MEMB O +ATOM 7005 C1 POPC 1 -23.474 -19.479 15.992 1.00 1.00 MEMB C +ATOM 7006 HA POPC 1 -23.961 -20.347 15.490 1.00 1.00 MEMB H +ATOM 7007 HB POPC 1 -22.494 -19.827 16.404 1.00 1.00 MEMB H +ATOM 7008 C2 POPC 1 -23.195 -18.382 14.931 1.00 1.00 MEMB C +ATOM 7009 HS POPC 1 -22.477 -17.680 15.427 1.00 1.00 MEMB H +ATOM 7010 O21 POPC 1 -24.437 -17.739 14.576 1.00 1.00 MEMB O +ATOM 7011 C21 POPC 1 -24.320 -16.469 14.268 1.00 1.00 MEMB C +ATOM 7012 O22 POPC 1 -23.274 -15.845 14.237 1.00 1.00 MEMB O +ATOM 7013 C22 POPC 1 -25.718 -15.891 14.036 1.00 1.00 MEMB C +ATOM 7014 H2R POPC 1 -26.171 -15.679 15.028 1.00 1.00 MEMB H +ATOM 7015 H2S POPC 1 -26.339 -16.657 13.528 1.00 1.00 MEMB H +ATOM 7016 C3 POPC 1 -22.498 -18.943 13.664 1.00 1.00 MEMB C +ATOM 7017 HX POPC 1 -21.922 -19.821 14.025 1.00 1.00 MEMB H +ATOM 7018 HY POPC 1 -21.792 -18.161 13.290 1.00 1.00 MEMB H +ATOM 7019 O31 POPC 1 -23.436 -19.372 12.659 1.00 1.00 MEMB O +ATOM 7020 C31 POPC 1 -23.082 -19.101 11.401 1.00 1.00 MEMB C +ATOM 7021 O32 POPC 1 -22.011 -18.642 11.048 1.00 1.00 MEMB O +ATOM 7022 C32 POPC 1 -24.179 -19.587 10.439 1.00 1.00 MEMB C +ATOM 7023 H2X POPC 1 -24.741 -20.428 10.914 1.00 1.00 MEMB H +ATOM 7024 H2Y POPC 1 -23.681 -19.971 9.518 1.00 1.00 MEMB H +ATOM 7025 C23 POPC 1 -25.706 -14.604 13.182 1.00 1.00 MEMB C +ATOM 7026 H3R POPC 1 -24.671 -14.229 13.014 1.00 1.00 MEMB H +ATOM 7027 H3S POPC 1 -26.260 -13.808 13.734 1.00 1.00 MEMB H +ATOM 7028 C24 POPC 1 -26.367 -14.798 11.811 1.00 1.00 MEMB C +ATOM 7029 H4R POPC 1 -27.465 -14.892 11.962 1.00 1.00 MEMB H +ATOM 7030 H4S POPC 1 -26.002 -15.735 11.335 1.00 1.00 MEMB H +ATOM 7031 C25 POPC 1 -26.077 -13.628 10.863 1.00 1.00 MEMB C +ATOM 7032 H5R POPC 1 -24.980 -13.534 10.705 1.00 1.00 MEMB H +ATOM 7033 H5S POPC 1 -26.417 -12.695 11.371 1.00 1.00 MEMB H +ATOM 7034 C26 POPC 1 -26.767 -13.735 9.491 1.00 1.00 MEMB C +ATOM 7035 H6R POPC 1 -26.578 -12.780 8.952 1.00 1.00 MEMB H +ATOM 7036 H6S POPC 1 -27.869 -13.797 9.652 1.00 1.00 MEMB H +ATOM 7037 C27 POPC 1 -26.345 -14.918 8.580 1.00 1.00 MEMB C +ATOM 7038 H7R POPC 1 -26.748 -14.719 7.562 1.00 1.00 MEMB H +ATOM 7039 H7S POPC 1 -26.846 -15.836 8.958 1.00 1.00 MEMB H +ATOM 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1.00 1.00 MEMB H +ATOM 7105 C314 POPC 1 -23.170 -19.788 -1.589 1.00 1.00 MEMB C +ATOM 7106 H14X POPC 1 -23.235 -20.223 -2.609 1.00 1.00 MEMB H +ATOM 7107 H14Y POPC 1 -22.723 -20.644 -1.038 1.00 1.00 MEMB H +ATOM 7108 C315 POPC 1 -22.395 -18.374 -1.481 1.00 1.00 MEMB C +ATOM 7109 H15X POPC 1 -22.164 -18.022 -0.472 1.00 1.00 MEMB H +ATOM 7110 H15Y POPC 1 -23.076 -17.788 -2.017 1.00 1.00 MEMB H +ATOM 7111 C316 POPC 1 -21.512 -17.728 -2.556 1.00 1.00 MEMB C +ATOM 7112 H16X POPC 1 -20.816 -16.882 -2.672 1.00 1.00 MEMB H +ATOM 7113 H16Y POPC 1 -21.772 -18.470 -3.316 1.00 1.00 MEMB H +ATOM 7114 H16Z POPC 1 -20.467 -17.900 -2.339 1.00 1.00 MEMB H +ATOM 7115 N POPC 2 -10.699 33.987 18.505 1.00 1.00 MEMB N +ATOM 7116 C12 POPC 2 -11.975 33.187 18.753 1.00 1.00 MEMB C +ATOM 7117 H12A POPC 2 -12.168 32.555 17.884 1.00 1.00 MEMB H +ATOM 7118 H12B POPC 2 -12.803 33.880 18.825 1.00 1.00 MEMB H +ATOM 7119 C13 POPC 2 -9.435 33.235 18.834 1.00 1.00 MEMB C +ATOM 7120 H13A POPC 2 -9.558 32.647 19.747 1.00 1.00 MEMB H +ATOM 7121 H13B POPC 2 -9.176 32.487 18.093 1.00 1.00 MEMB H +ATOM 7122 H13C POPC 2 -8.588 33.894 18.986 1.00 1.00 MEMB H +ATOM 7123 C14 POPC 2 -10.691 34.389 17.054 1.00 1.00 MEMB C +ATOM 7124 H14A POPC 2 -9.772 34.902 16.796 1.00 1.00 MEMB H +ATOM 7125 H14B POPC 2 -10.773 33.517 16.400 1.00 1.00 MEMB H +ATOM 7126 H14C POPC 2 -11.527 35.035 16.818 1.00 1.00 MEMB H +ATOM 7127 C15 POPC 2 -10.639 35.224 19.322 1.00 1.00 MEMB C +ATOM 7128 H15A POPC 2 -11.522 35.826 19.203 1.00 1.00 MEMB H +ATOM 7129 H15B POPC 2 -9.752 35.776 19.037 1.00 1.00 MEMB H +ATOM 7130 H15C POPC 2 -10.508 35.019 20.373 1.00 1.00 MEMB H +ATOM 7131 C11 POPC 2 -12.059 32.266 19.988 1.00 1.00 MEMB C +ATOM 7132 H11A POPC 2 -13.089 31.858 20.141 1.00 1.00 MEMB H +ATOM 7133 H11B POPC 2 -11.879 32.868 20.874 1.00 1.00 MEMB H +ATOM 7134 P POPC 2 -11.452 29.836 19.353 1.00 1.00 MEMB P +ATOM 7135 O13 POPC 2 -12.797 29.408 19.802 1.00 1.00 MEMB O +ATOM 7136 O14 POPC 2 -10.302 28.924 19.497 1.00 1.00 MEMB O +ATOM 7137 O12 POPC 2 -11.071 31.250 19.971 1.00 1.00 MEMB O +ATOM 7138 O11 POPC 2 -11.590 30.215 17.832 1.00 1.00 MEMB O +ATOM 7139 C1 POPC 2 -10.435 30.546 17.071 1.00 1.00 MEMB C +ATOM 7140 HA POPC 2 -9.464 30.245 17.537 1.00 1.00 MEMB H +ATOM 7141 HB POPC 2 -10.435 31.637 16.902 1.00 1.00 MEMB H +ATOM 7142 C2 POPC 2 -10.537 29.988 15.652 1.00 1.00 MEMB C +ATOM 7143 HS POPC 2 -10.045 30.694 14.939 1.00 1.00 MEMB H +ATOM 7144 O21 POPC 2 -11.894 29.727 15.270 1.00 1.00 MEMB O +ATOM 7145 C21 POPC 2 -12.548 30.826 15.026 1.00 1.00 MEMB C +ATOM 7146 O22 POPC 2 -12.100 31.961 15.040 1.00 1.00 MEMB O +ATOM 7147 C22 POPC 2 -13.965 30.453 14.679 1.00 1.00 MEMB C +ATOM 7148 H2R POPC 2 -14.679 31.202 15.058 1.00 1.00 MEMB H +ATOM 7149 H2S POPC 2 -14.149 29.515 15.220 1.00 1.00 MEMB H +ATOM 7150 C3 POPC 2 -9.787 28.710 15.461 1.00 1.00 MEMB C +ATOM 7151 HX POPC 2 -10.118 27.947 16.212 1.00 1.00 MEMB H +ATOM 7152 HY POPC 2 -8.686 28.843 15.611 1.00 1.00 MEMB H +ATOM 7153 O31 POPC 2 -10.142 28.317 14.118 1.00 1.00 MEMB O +ATOM 7154 C31 POPC 2 -9.319 28.691 13.148 1.00 1.00 MEMB C +ATOM 7155 O32 POPC 2 -8.327 29.374 13.295 1.00 1.00 MEMB O +ATOM 7156 C32 POPC 2 -9.664 27.900 11.916 1.00 1.00 MEMB C +ATOM 7157 H2X POPC 2 -10.288 27.012 12.179 1.00 1.00 MEMB H +ATOM 7158 H2Y POPC 2 -8.766 27.582 11.350 1.00 1.00 MEMB H +ATOM 7159 C23 POPC 2 -14.161 30.317 13.165 1.00 1.00 MEMB C +ATOM 7160 H3R POPC 2 -13.448 29.584 12.741 1.00 1.00 MEMB H +ATOM 7161 H3S POPC 2 -13.893 31.260 12.645 1.00 1.00 MEMB H +ATOM 7162 C24 POPC 2 -15.631 30.003 12.870 1.00 1.00 MEMB C +ATOM 7163 H4R POPC 2 -16.290 30.268 13.708 1.00 1.00 MEMB H +ATOM 7164 H4S POPC 2 -15.763 28.900 12.835 1.00 1.00 MEMB H +ATOM 7165 C25 POPC 2 -16.149 30.739 11.611 1.00 1.00 MEMB C +ATOM 7166 H5R POPC 2 -16.109 31.832 11.742 1.00 1.00 MEMB H +ATOM 7167 H5S POPC 2 -17.205 30.397 11.474 1.00 1.00 MEMB H +ATOM 7168 C26 POPC 2 -15.490 30.316 10.309 1.00 1.00 MEMB C +ATOM 7169 H6R POPC 2 -14.394 30.571 10.268 1.00 1.00 MEMB H 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27.749 6.193 1.00 1.00 MEMB H +ATOM 7187 C213 POPC 2 -11.704 28.297 4.160 1.00 1.00 MEMB C +ATOM 7188 H13R POPC 2 -12.005 29.358 4.340 1.00 1.00 MEMB H +ATOM 7189 H13S POPC 2 -12.313 27.925 3.299 1.00 1.00 MEMB H +ATOM 7190 C214 POPC 2 -10.217 28.104 4.112 1.00 1.00 MEMB C +ATOM 7191 H14R POPC 2 -9.997 27.006 4.187 1.00 1.00 MEMB H +ATOM 7192 H14S POPC 2 -9.775 28.604 5.004 1.00 1.00 MEMB H +ATOM 7193 C215 POPC 2 -9.633 28.664 2.891 1.00 1.00 MEMB C +ATOM 7194 H15R POPC 2 -8.585 28.311 2.777 1.00 1.00 MEMB H +ATOM 7195 H15S POPC 2 -9.682 29.774 2.952 1.00 1.00 MEMB H +ATOM 7196 C216 POPC 2 -10.455 28.258 1.725 1.00 1.00 MEMB C +ATOM 7197 H16R POPC 2 -11.430 28.806 1.676 1.00 1.00 MEMB H +ATOM 7198 H16S POPC 2 -10.674 27.159 1.663 1.00 1.00 MEMB H +ATOM 7199 C217 POPC 2 -9.713 28.668 0.540 1.00 1.00 MEMB C +ATOM 7200 H17R POPC 2 -8.856 27.953 0.425 1.00 1.00 MEMB H +ATOM 7201 H17S POPC 2 -9.218 29.642 0.482 1.00 1.00 MEMB H +ATOM 7202 C218 POPC 2 -10.807 28.609 -0.464 1.00 1.00 MEMB C +ATOM 7203 H18R POPC 2 -11.168 27.539 -0.493 1.00 1.00 MEMB H +ATOM 7204 H18S POPC 2 -10.236 28.940 -1.338 1.00 1.00 MEMB H +ATOM 7205 H18T POPC 2 -11.648 29.271 -0.642 1.00 1.00 MEMB H +ATOM 7206 C33 POPC 2 -10.535 28.723 11.080 1.00 1.00 MEMB C +ATOM 7207 H3X POPC 2 -11.376 29.079 11.742 1.00 1.00 MEMB H +ATOM 7208 H3Y POPC 2 -10.838 27.974 10.295 1.00 1.00 MEMB H +ATOM 7209 C34 POPC 2 -9.894 29.844 10.338 1.00 1.00 MEMB C +ATOM 7210 H4X POPC 2 -9.259 29.367 9.557 1.00 1.00 MEMB H +ATOM 7211 H4Y POPC 2 -9.262 30.397 11.063 1.00 1.00 MEMB H +ATOM 7212 C35 POPC 2 -10.890 30.809 9.700 1.00 1.00 MEMB C +ATOM 7213 H5X POPC 2 -11.681 31.099 10.432 1.00 1.00 MEMB H +ATOM 7214 H5Y POPC 2 -11.414 30.329 8.845 1.00 1.00 MEMB H +ATOM 7215 C36 POPC 2 -10.163 32.061 9.211 1.00 1.00 MEMB C +ATOM 7216 H6X POPC 2 -9.871 32.672 10.095 1.00 1.00 MEMB H +ATOM 7217 H6Y POPC 2 -10.889 32.656 8.619 1.00 1.00 MEMB H +ATOM 7218 C37 POPC 2 -8.886 31.780 8.389 1.00 1.00 MEMB C +ATOM 7219 H7X POPC 2 -8.136 31.255 9.023 1.00 1.00 MEMB H +ATOM 7220 H7Y POPC 2 -8.429 32.756 8.117 1.00 1.00 MEMB H +ATOM 7221 C38 POPC 2 -9.110 30.957 7.108 1.00 1.00 MEMB C +ATOM 7222 H8X POPC 2 -9.426 29.926 7.384 1.00 1.00 MEMB H +ATOM 7223 H8Y POPC 2 -8.150 30.871 6.550 1.00 1.00 MEMB H +ATOM 7224 C39 POPC 2 -10.189 31.541 6.188 1.00 1.00 MEMB C +ATOM 7225 H9X POPC 2 -11.147 31.574 6.751 1.00 1.00 MEMB H +ATOM 7226 H9Y POPC 2 -10.362 30.845 5.339 1.00 1.00 MEMB H +ATOM 7227 C310 POPC 2 -9.845 32.948 5.665 1.00 1.00 MEMB C +ATOM 7228 H10X POPC 2 -8.744 33.072 5.588 1.00 1.00 MEMB H +ATOM 7229 H10Y POPC 2 -10.222 33.706 6.390 1.00 1.00 MEMB H +ATOM 7230 C311 POPC 2 -10.467 33.246 4.297 1.00 1.00 MEMB C +ATOM 7231 H11X POPC 2 -10.316 32.369 3.630 1.00 1.00 MEMB H +ATOM 7232 H11Y POPC 2 -9.944 34.118 3.842 1.00 1.00 MEMB H +ATOM 7233 C312 POPC 2 -11.953 33.585 4.478 1.00 1.00 MEMB C +ATOM 7234 H12X POPC 2 -12.025 34.638 4.825 1.00 1.00 MEMB H +ATOM 7235 H12Y POPC 2 -12.349 32.930 5.287 1.00 1.00 MEMB H +ATOM 7236 C313 POPC 2 -12.853 33.354 3.259 1.00 1.00 MEMB C +ATOM 7237 H13X POPC 2 -13.903 33.258 3.600 1.00 1.00 MEMB H +ATOM 7238 H13Y POPC 2 -12.602 32.359 2.837 1.00 1.00 MEMB H +ATOM 7239 C314 POPC 2 -12.822 34.515 2.244 1.00 1.00 MEMB C +ATOM 7240 H14X POPC 2 -11.779 34.916 2.215 1.00 1.00 MEMB H +ATOM 7241 H14Y POPC 2 -13.520 35.307 2.564 1.00 1.00 MEMB H +ATOM 7242 C315 POPC 2 -13.225 34.092 0.833 1.00 1.00 MEMB C +ATOM 7243 H15X POPC 2 -14.232 33.686 0.654 1.00 1.00 MEMB H +ATOM 7244 H15Y POPC 2 -12.693 33.154 0.887 1.00 1.00 MEMB H +ATOM 7245 C316 POPC 2 -12.827 35.024 -0.338 1.00 1.00 MEMB C +ATOM 7246 H16X POPC 2 -13.423 35.944 -0.265 1.00 1.00 MEMB H +ATOM 7247 H16Y POPC 2 -13.049 34.575 -1.333 1.00 1.00 MEMB H +ATOM 7248 H16Z POPC 2 -11.738 35.266 -0.361 1.00 1.00 MEMB H +ATOM 7249 N POPC 3 22.491 17.332 18.924 1.00 1.00 MEMB N +ATOM 7250 C12 POPC 3 23.523 18.408 19.254 1.00 1.00 MEMB C +ATOM 7251 H12A POPC 3 23.874 18.292 20.267 1.00 1.00 MEMB H +ATOM 7252 H12B POPC 3 23.051 19.385 19.214 1.00 1.00 MEMB H +ATOM 7253 C13 POPC 3 22.008 17.520 17.516 1.00 1.00 MEMB C +ATOM 7254 H13A POPC 3 21.667 18.533 17.349 1.00 1.00 MEMB H +ATOM 7255 H13B POPC 3 22.850 17.360 16.841 1.00 1.00 MEMB H +ATOM 7256 H13C POPC 3 21.243 16.796 17.263 1.00 1.00 MEMB H +ATOM 7257 C14 POPC 3 23.062 15.933 19.051 1.00 1.00 MEMB C +ATOM 7258 H14A POPC 3 23.633 15.788 19.966 1.00 1.00 MEMB H +ATOM 7259 H14B POPC 3 22.308 15.162 18.997 1.00 1.00 MEMB H +ATOM 7260 H14C POPC 3 23.818 15.753 18.281 1.00 1.00 MEMB H +ATOM 7261 C15 POPC 3 21.401 17.471 19.933 1.00 1.00 MEMB C +ATOM 7262 H15A POPC 3 21.792 17.284 20.934 1.00 1.00 MEMB H +ATOM 7263 H15B POPC 3 20.634 16.713 19.797 1.00 1.00 MEMB H +ATOM 7264 H15C POPC 3 20.965 18.458 19.947 1.00 1.00 MEMB H +ATOM 7265 C11 POPC 3 24.792 18.491 18.400 1.00 1.00 MEMB C +ATOM 7266 H11A POPC 3 25.465 19.283 18.829 1.00 1.00 MEMB H +ATOM 7267 H11B POPC 3 24.525 18.846 17.392 1.00 1.00 MEMB H +ATOM 7268 P POPC 3 26.609 16.846 19.272 1.00 1.00 MEMB P +ATOM 7269 O13 POPC 3 26.360 15.492 19.779 1.00 1.00 MEMB O +ATOM 7270 O14 POPC 3 26.694 17.901 20.303 1.00 1.00 MEMB O +ATOM 7271 O12 POPC 3 25.389 17.201 18.325 1.00 1.00 MEMB O +ATOM 7272 O11 POPC 3 27.797 16.908 18.245 1.00 1.00 MEMB O +ATOM 7273 C1 POPC 3 27.688 16.145 17.028 1.00 1.00 MEMB C +ATOM 7274 HA POPC 3 26.718 15.636 16.876 1.00 1.00 MEMB H +ATOM 7275 HB POPC 3 28.471 15.444 16.928 1.00 1.00 MEMB H +ATOM 7276 C2 POPC 3 28.106 16.920 15.832 1.00 1.00 MEMB C +ATOM 7277 HS POPC 3 29.151 17.280 16.099 1.00 1.00 MEMB H +ATOM 7278 O21 POPC 3 27.049 17.790 15.828 1.00 1.00 MEMB O +ATOM 7279 C21 POPC 3 27.468 18.841 15.490 1.00 1.00 MEMB C +ATOM 7280 O22 POPC 3 28.644 19.246 15.483 1.00 1.00 MEMB O +ATOM 7281 C22 POPC 3 26.079 19.471 15.043 1.00 1.00 MEMB C +ATOM 7282 H2R POPC 3 26.743 20.085 15.607 1.00 1.00 MEMB H +ATOM 7283 H2S POPC 3 25.234 19.254 15.675 1.00 1.00 MEMB H +ATOM 7284 C3 POPC 3 28.202 16.322 14.428 1.00 1.00 MEMB C +ATOM 7285 HX POPC 3 29.046 15.623 14.414 1.00 1.00 MEMB H +ATOM 7286 HY POPC 3 28.420 17.134 13.696 1.00 1.00 MEMB H +ATOM 7287 O31 POPC 3 26.943 15.754 14.044 1.00 1.00 MEMB O +ATOM 7288 C31 POPC 3 26.758 14.568 14.547 1.00 1.00 MEMB C +ATOM 7289 O32 POPC 3 27.585 13.836 15.051 1.00 1.00 MEMB O +ATOM 7290 C32 POPC 3 25.320 14.208 14.443 1.00 1.00 MEMB C +ATOM 7291 H2X POPC 3 25.243 13.559 15.347 1.00 1.00 MEMB H +ATOM 7292 H2Y POPC 3 25.170 13.586 13.535 1.00 1.00 MEMB H +ATOM 7293 C23 POPC 3 25.505 20.509 14.010 1.00 1.00 MEMB C +ATOM 7294 H3R POPC 3 26.094 21.051 13.348 1.00 1.00 MEMB H +ATOM 7295 H3S POPC 3 25.221 21.506 14.328 1.00 1.00 MEMB H +ATOM 7296 C24 POPC 3 24.981 19.862 12.822 1.00 1.00 MEMB C +ATOM 7297 H4R POPC 3 24.647 20.761 12.215 1.00 1.00 MEMB H +ATOM 7298 H4S POPC 3 23.919 19.767 13.076 1.00 1.00 MEMB H +ATOM 7299 C25 POPC 3 26.126 18.701 12.176 1.00 1.00 MEMB C +ATOM 7300 H5R POPC 3 25.253 18.393 11.588 1.00 1.00 MEMB H +ATOM 7301 H5S POPC 3 26.288 18.015 13.003 1.00 1.00 MEMB H +ATOM 7302 C26 POPC 3 27.523 18.739 10.992 1.00 1.00 MEMB C +ATOM 7303 H6R POPC 3 28.626 18.759 11.237 1.00 1.00 MEMB H +ATOM 7304 H6S POPC 3 27.947 19.620 10.448 1.00 1.00 MEMB H +ATOM 7305 C27 POPC 3 27.560 18.253 9.657 1.00 1.00 MEMB C +ATOM 7306 H7R POPC 3 28.475 18.703 9.047 1.00 1.00 MEMB H +ATOM 7307 H7S POPC 3 26.694 18.551 9.042 1.00 1.00 MEMB H +ATOM 7308 C28 POPC 3 27.579 17.036 10.545 1.00 1.00 MEMB C +ATOM 7309 H8R POPC 3 26.525 16.684 10.576 1.00 1.00 MEMB H +ATOM 7310 H8S POPC 3 27.979 16.971 11.616 1.00 1.00 MEMB H +ATOM 7311 C29 POPC 3 28.621 16.599 9.641 1.00 1.00 MEMB C +ATOM 7312 H91 POPC 3 29.583 16.390 10.139 1.00 1.00 MEMB H +ATOM 7313 C210 POPC 3 28.232 16.113 8.478 1.00 1.00 MEMB C +ATOM 7314 H101 POPC 3 29.003 15.604 7.905 1.00 1.00 MEMB H +ATOM 7315 C211 POPC 3 26.790 15.919 8.035 1.00 1.00 MEMB C +ATOM 7316 H11R POPC 3 26.222 16.861 7.967 1.00 1.00 MEMB H +ATOM 7317 H11S POPC 3 26.203 15.237 8.706 1.00 1.00 MEMB H +ATOM 7318 C212 POPC 3 26.872 15.185 6.711 1.00 1.00 MEMB C +ATOM 7319 H12R POPC 3 25.842 14.992 6.357 1.00 1.00 MEMB H +ATOM 7320 H12S POPC 3 27.377 14.191 6.716 1.00 1.00 MEMB H +ATOM 7321 C213 POPC 3 27.652 16.069 5.793 1.00 1.00 MEMB C +ATOM 7322 H13R POPC 3 28.702 16.271 6.115 1.00 1.00 MEMB H +ATOM 7323 H13S POPC 3 27.128 17.048 5.740 1.00 1.00 MEMB H +ATOM 7324 C214 POPC 3 27.772 15.481 4.452 1.00 1.00 MEMB C +ATOM 7325 H14R POPC 3 26.809 15.109 4.046 1.00 1.00 MEMB H +ATOM 7326 H14S POPC 3 28.460 14.597 4.502 1.00 1.00 MEMB H +ATOM 7327 C215 POPC 3 28.217 16.688 3.654 1.00 1.00 MEMB C +ATOM 7328 H15R POPC 3 29.302 16.876 3.847 1.00 1.00 MEMB H +ATOM 7329 H15S POPC 3 27.740 17.638 3.852 1.00 1.00 MEMB H +ATOM 7330 C216 POPC 3 27.884 16.460 2.250 1.00 1.00 MEMB C +ATOM 7331 H16R POPC 3 28.269 17.365 1.684 1.00 1.00 MEMB H +ATOM 7332 H16S POPC 3 26.931 16.076 1.819 1.00 1.00 MEMB H +ATOM 7333 C217 POPC 3 28.616 15.280 2.063 1.00 1.00 MEMB C +ATOM 7334 H17R POPC 3 28.240 14.232 2.127 1.00 1.00 MEMB H +ATOM 7335 H17S POPC 3 29.546 15.417 2.688 1.00 1.00 MEMB H +ATOM 7336 C218 POPC 3 28.836 15.721 0.733 1.00 1.00 MEMB C +ATOM 7337 H18R POPC 3 28.630 14.902 0.003 1.00 1.00 MEMB H +ATOM 7338 H18S POPC 3 29.892 15.697 0.992 1.00 1.00 MEMB H +ATOM 7339 H18T POPC 3 29.614 16.508 0.618 1.00 1.00 MEMB H +ATOM 7340 C33 POPC 3 24.316 15.392 14.529 1.00 1.00 MEMB C +ATOM 7341 H3X POPC 3 24.458 16.009 13.619 1.00 1.00 MEMB H +ATOM 7342 H3Y POPC 3 24.615 15.992 15.422 1.00 1.00 MEMB H +ATOM 7343 C34 POPC 3 22.795 15.098 14.649 1.00 1.00 MEMB C +ATOM 7344 H4X POPC 3 22.274 16.060 14.843 1.00 1.00 MEMB H +ATOM 7345 H4Y POPC 3 22.614 14.473 15.550 1.00 1.00 MEMB H +ATOM 7346 C35 POPC 3 22.120 14.474 13.407 1.00 1.00 MEMB C +ATOM 7347 H5X POPC 3 21.040 14.278 13.599 1.00 1.00 MEMB H +ATOM 7348 H5Y POPC 3 22.562 13.509 13.108 1.00 1.00 MEMB H +ATOM 7349 C36 POPC 3 22.344 15.227 12.109 1.00 1.00 MEMB C +ATOM 7350 H6X POPC 3 23.361 14.948 11.741 1.00 1.00 MEMB H +ATOM 7351 H6Y POPC 3 22.319 16.321 12.277 1.00 1.00 MEMB H +ATOM 7352 C37 POPC 3 21.300 14.843 11.064 1.00 1.00 MEMB C +ATOM 7353 H7X POPC 3 20.306 15.197 11.416 1.00 1.00 MEMB H +ATOM 7354 H7Y POPC 3 21.218 13.744 10.958 1.00 1.00 MEMB H +ATOM 7355 C38 POPC 3 21.640 15.426 9.692 1.00 1.00 MEMB C +ATOM 7356 H8X POPC 3 21.901 16.499 9.816 1.00 1.00 MEMB H +ATOM 7357 H8Y POPC 3 20.719 15.362 9.072 1.00 1.00 MEMB H +ATOM 7358 C39 POPC 3 22.769 14.643 8.996 1.00 1.00 MEMB C +ATOM 7359 H9X POPC 3 22.569 13.559 9.149 1.00 1.00 MEMB H +ATOM 7360 H9Y POPC 3 23.749 14.871 9.472 1.00 1.00 MEMB H +ATOM 7361 C310 POPC 3 22.838 14.839 7.473 1.00 1.00 MEMB C +ATOM 7362 H10X POPC 3 21.853 14.564 7.037 1.00 1.00 MEMB H +ATOM 7363 H10Y POPC 3 23.604 14.148 7.051 1.00 1.00 MEMB H +ATOM 7364 C311 POPC 3 23.196 16.257 7.048 1.00 1.00 MEMB C +ATOM 7365 H11X POPC 3 24.124 16.557 7.583 1.00 1.00 MEMB H +ATOM 7366 H11Y POPC 3 22.387 16.967 7.323 1.00 1.00 MEMB H +ATOM 7367 C312 POPC 3 23.432 16.399 5.552 1.00 1.00 MEMB C +ATOM 7368 H12X POPC 3 22.474 16.340 4.989 1.00 1.00 MEMB H +ATOM 7369 H12Y POPC 3 24.088 15.589 5.152 1.00 1.00 MEMB H +ATOM 7370 C313 POPC 3 24.110 17.729 5.287 1.00 1.00 MEMB C +ATOM 7371 H13X POPC 3 24.925 17.915 6.024 1.00 1.00 MEMB H +ATOM 7372 H13Y POPC 3 23.388 18.572 5.364 1.00 1.00 MEMB H +ATOM 7373 C314 POPC 3 24.709 17.663 3.919 1.00 1.00 MEMB C +ATOM 7374 H14X POPC 3 23.928 17.457 3.149 1.00 1.00 MEMB H +ATOM 7375 H14Y POPC 3 25.499 16.885 3.827 1.00 1.00 MEMB H +ATOM 7376 C315 POPC 3 25.370 18.925 3.547 1.00 1.00 MEMB C +ATOM 7377 H15X POPC 3 26.379 18.973 4.004 1.00 1.00 MEMB H +ATOM 7378 H15Y POPC 3 24.752 19.824 3.785 1.00 1.00 MEMB H +ATOM 7379 C316 POPC 3 25.432 18.780 2.096 1.00 1.00 MEMB C +ATOM 7380 H16X POPC 3 26.089 17.979 1.712 1.00 1.00 MEMB H +ATOM 7381 H16Y POPC 3 25.796 19.535 1.463 1.00 1.00 MEMB H +ATOM 7382 H16Z POPC 3 24.414 18.995 1.749 1.00 1.00 MEMB H +ATOM 7383 N POPC 4 11.039 -30.552 20.413 1.00 1.00 MEMB N +ATOM 7384 C12 POPC 4 10.767 -30.693 18.909 1.00 1.00 MEMB C +ATOM 7385 H12A POPC 4 10.590 -29.717 18.475 1.00 1.00 MEMB H +ATOM 7386 H12B POPC 4 9.864 -31.290 18.798 1.00 1.00 MEMB H +ATOM 7387 C13 POPC 4 10.413 -29.297 20.928 1.00 1.00 MEMB C +ATOM 7388 H13A POPC 4 10.626 -29.147 21.986 1.00 1.00 MEMB H +ATOM 7389 H13B POPC 4 10.782 -28.419 20.413 1.00 1.00 MEMB H +ATOM 7390 H13C POPC 4 9.336 -29.310 20.797 1.00 1.00 MEMB H +ATOM 7391 C14 POPC 4 10.401 -31.703 21.137 1.00 1.00 MEMB C +ATOM 7392 H14A POPC 4 9.356 -31.778 20.858 1.00 1.00 MEMB H +ATOM 7393 H14B POPC 4 10.867 -32.643 20.841 1.00 1.00 MEMB H +ATOM 7394 H14C POPC 4 10.480 -31.565 22.205 1.00 1.00 MEMB H +ATOM 7395 C15 POPC 4 12.522 -30.551 20.665 1.00 1.00 MEMB C +ATOM 7396 H15A POPC 4 12.982 -29.806 20.035 1.00 1.00 MEMB H +ATOM 7397 H15B POPC 4 12.937 -31.514 20.365 1.00 1.00 MEMB H +ATOM 7398 H15C POPC 4 12.761 -30.361 21.701 1.00 1.00 MEMB H +ATOM 7399 C11 POPC 4 11.801 -31.396 18.004 1.00 1.00 MEMB C +ATOM 7400 H11A POPC 4 12.754 -30.831 17.932 1.00 1.00 MEMB H +ATOM 7401 H11B POPC 4 11.383 -31.429 16.963 1.00 1.00 MEMB H +ATOM 7402 P POPC 4 11.324 -33.971 17.989 1.00 1.00 MEMB P +ATOM 7403 O13 POPC 4 9.864 -33.795 18.200 1.00 1.00 MEMB O +ATOM 7404 O14 POPC 4 12.037 -35.108 18.604 1.00 1.00 MEMB O +ATOM 7405 O12 POPC 4 12.078 -32.679 18.522 1.00 1.00 MEMB O +ATOM 7406 O11 POPC 4 11.584 -33.916 16.439 1.00 1.00 MEMB O +ATOM 7407 C1 POPC 4 12.877 -33.844 15.869 1.00 1.00 MEMB C +ATOM 7408 HA POPC 4 13.021 -34.798 15.308 1.00 1.00 MEMB H +ATOM 7409 HB POPC 4 13.719 -33.858 16.601 1.00 1.00 MEMB H +ATOM 7410 C2 POPC 4 13.016 -32.568 14.958 1.00 1.00 MEMB C +ATOM 7411 HS POPC 4 13.425 -31.728 15.551 1.00 1.00 MEMB H +ATOM 7412 O21 POPC 4 11.786 -32.199 14.306 1.00 1.00 MEMB O +ATOM 7413 C21 POPC 4 11.918 -31.154 13.514 1.00 1.00 MEMB C +ATOM 7414 O22 POPC 4 12.862 -30.384 13.486 1.00 1.00 MEMB O +ATOM 7415 C22 POPC 4 10.641 -30.992 12.720 1.00 1.00 MEMB C +ATOM 7416 H2R POPC 4 10.092 -30.152 13.189 1.00 1.00 MEMB H +ATOM 7417 H2S POPC 4 10.037 -31.921 12.792 1.00 1.00 MEMB H +ATOM 7418 C3 POPC 4 14.006 -32.920 13.920 1.00 1.00 MEMB C +ATOM 7419 HX POPC 4 14.857 -33.191 14.552 1.00 1.00 MEMB H +ATOM 7420 HY POPC 4 14.336 -32.138 13.192 1.00 1.00 MEMB H +ATOM 7421 O31 POPC 4 13.333 -34.032 13.343 1.00 1.00 MEMB O +ATOM 7422 C31 POPC 4 14.009 -34.436 12.418 1.00 1.00 MEMB C +ATOM 7423 O32 POPC 4 15.010 -33.904 11.967 1.00 1.00 MEMB O +ATOM 7424 C32 POPC 4 13.302 -35.601 11.906 1.00 1.00 MEMB C +ATOM 7425 H2X POPC 4 12.489 -36.042 12.503 1.00 1.00 MEMB H +ATOM 7426 H2Y POPC 4 14.112 -36.339 11.757 1.00 1.00 MEMB H +ATOM 7427 C23 POPC 4 10.912 -30.685 11.245 1.00 1.00 MEMB C +ATOM 7428 H3R POPC 4 11.549 -29.785 11.093 1.00 1.00 MEMB H +ATOM 7429 H3S POPC 4 9.916 -30.476 10.788 1.00 1.00 MEMB H +ATOM 7430 C24 POPC 4 11.496 -31.881 10.506 1.00 1.00 MEMB C +ATOM 7431 H4R POPC 4 11.286 -32.826 11.057 1.00 1.00 MEMB H +ATOM 7432 H4S POPC 4 12.605 -31.778 10.436 1.00 1.00 MEMB H +ATOM 7433 C25 POPC 4 10.857 -31.999 9.127 1.00 1.00 MEMB C +ATOM 7434 H5R POPC 4 11.595 -32.426 8.464 1.00 1.00 MEMB H +ATOM 7435 H5S POPC 4 10.651 -31.002 8.693 1.00 1.00 MEMB H +ATOM 7436 C26 POPC 4 9.621 -32.903 9.099 1.00 1.00 MEMB C +ATOM 7437 H6R POPC 4 8.741 -32.296 9.398 1.00 1.00 MEMB H +ATOM 7438 H6S POPC 4 9.725 -33.727 9.842 1.00 1.00 MEMB H +ATOM 7439 C27 POPC 4 9.428 -33.578 7.731 1.00 1.00 MEMB C +ATOM 7440 H7R POPC 4 8.540 -34.249 7.756 1.00 1.00 MEMB H +ATOM 7441 H7S POPC 4 10.316 -34.230 7.558 1.00 1.00 MEMB H +ATOM 7442 C28 POPC 4 9.279 -32.611 6.541 1.00 1.00 MEMB C +ATOM 7443 H8R POPC 4 9.019 -33.248 5.665 1.00 1.00 MEMB H +ATOM 7444 H8S POPC 4 10.259 -32.136 6.308 1.00 1.00 MEMB H +ATOM 7445 C29 POPC 4 8.213 -31.571 6.803 1.00 1.00 MEMB C +ATOM 7446 H91 POPC 4 7.599 -31.738 7.697 1.00 1.00 MEMB H +ATOM 7447 C210 POPC 4 7.985 -30.443 6.119 1.00 1.00 MEMB C +ATOM 7448 H101 POPC 4 7.144 -29.791 6.396 1.00 1.00 MEMB H +ATOM 7449 C211 POPC 4 8.723 -29.949 4.931 1.00 1.00 MEMB C +ATOM 7450 H11R POPC 4 9.787 -29.692 5.136 1.00 1.00 MEMB H +ATOM 7451 H11S POPC 4 8.206 -29.030 4.555 1.00 1.00 MEMB H +ATOM 7452 C212 POPC 4 8.741 -30.888 3.762 1.00 1.00 MEMB C +ATOM 7453 H12R POPC 4 7.747 -31.283 3.547 1.00 1.00 MEMB H +ATOM 7454 H12S POPC 4 9.363 -31.800 3.897 1.00 1.00 MEMB H +ATOM 7455 C213 POPC 4 9.236 -29.975 2.681 1.00 1.00 MEMB C +ATOM 7456 H13R POPC 4 10.320 -29.738 2.920 1.00 1.00 MEMB H +ATOM 7457 H13S POPC 4 8.687 -29.039 2.485 1.00 1.00 MEMB H +ATOM 7458 C214 POPC 4 9.220 -30.646 1.390 1.00 1.00 MEMB C +ATOM 7459 H14R POPC 4 10.031 -31.328 1.708 1.00 1.00 MEMB H +ATOM 7460 H14S POPC 4 9.946 -30.024 0.876 1.00 1.00 MEMB H +ATOM 7461 C215 POPC 4 7.833 -31.247 0.663 1.00 1.00 MEMB C +ATOM 7462 H15R POPC 4 7.217 -30.379 0.574 1.00 1.00 MEMB H +ATOM 7463 H15S POPC 4 7.406 -32.055 1.288 1.00 1.00 MEMB H +ATOM 7464 C216 POPC 4 7.507 -31.901 -0.809 1.00 1.00 MEMB C +ATOM 7465 H16R POPC 4 8.176 -32.534 -1.390 1.00 1.00 MEMB H +ATOM 7466 H16S POPC 4 7.530 -31.205 -1.659 1.00 1.00 MEMB H +ATOM 7467 C217 POPC 4 6.441 -32.782 -1.082 1.00 1.00 MEMB C +ATOM 7468 H17R POPC 4 6.312 -33.699 -0.528 1.00 1.00 MEMB H +ATOM 7469 H17S POPC 4 6.712 -33.259 -1.963 1.00 1.00 MEMB H +ATOM 7470 C218 POPC 4 5.480 -31.900 -1.732 1.00 1.00 MEMB C +ATOM 7471 H18R POPC 4 4.688 -32.533 -2.159 1.00 1.00 MEMB H +ATOM 7472 H18S POPC 4 5.847 -31.160 -2.466 1.00 1.00 MEMB H +ATOM 7473 H18T POPC 4 5.225 -31.211 -0.934 1.00 1.00 MEMB H +ATOM 7474 C33 POPC 4 12.758 -35.067 10.643 1.00 1.00 MEMB C +ATOM 7475 H3X POPC 4 12.851 -34.001 10.341 1.00 1.00 MEMB H +ATOM 7476 H3Y POPC 4 11.765 -35.517 10.357 1.00 1.00 MEMB H +ATOM 7477 C34 POPC 4 13.737 -35.614 9.749 1.00 1.00 MEMB C +ATOM 7478 H4X POPC 4 13.440 -36.674 10.004 1.00 1.00 MEMB H +ATOM 7479 H4Y POPC 4 14.813 -35.413 9.836 1.00 1.00 MEMB H +ATOM 7480 C35 POPC 4 13.130 -35.318 8.502 1.00 1.00 MEMB C +ATOM 7481 H5X POPC 4 12.333 -36.038 8.609 1.00 1.00 MEMB H +ATOM 7482 H5Y POPC 4 13.806 -35.648 7.803 1.00 1.00 MEMB H +ATOM 7483 C36 POPC 4 13.381 -34.256 7.526 1.00 1.00 MEMB C +ATOM 7484 H6X POPC 4 12.525 -33.666 7.673 1.00 1.00 MEMB H +ATOM 7485 H6Y POPC 4 13.394 -34.463 6.432 1.00 1.00 MEMB H +ATOM 7486 C37 POPC 4 14.767 -33.770 7.463 1.00 1.00 MEMB C +ATOM 7487 H7X POPC 4 15.301 -34.391 6.699 1.00 1.00 MEMB H +ATOM 7488 H7Y POPC 4 15.298 -33.865 8.427 1.00 1.00 MEMB H +ATOM 7489 C38 POPC 4 14.510 -32.365 7.050 1.00 1.00 MEMB C +ATOM 7490 H8X POPC 4 15.307 -32.011 6.436 1.00 1.00 MEMB H +ATOM 7491 H8Y POPC 4 14.434 -31.783 7.986 1.00 1.00 MEMB H +ATOM 7492 C39 POPC 4 13.496 -32.099 5.946 1.00 1.00 MEMB C +ATOM 7493 H9X POPC 4 13.537 -30.993 5.821 1.00 1.00 MEMB H +ATOM 7494 H9Y POPC 4 12.468 -32.418 6.173 1.00 1.00 MEMB H +ATOM 7495 C310 POPC 4 13.897 -32.727 4.613 1.00 1.00 MEMB C +ATOM 7496 H10X POPC 4 13.940 -33.830 4.588 1.00 1.00 MEMB H +ATOM 7497 H10Y POPC 4 14.986 -32.609 4.530 1.00 1.00 MEMB H +ATOM 7498 C311 POPC 4 12.933 -32.198 3.513 1.00 1.00 MEMB C +ATOM 7499 H11X POPC 4 12.728 -31.107 3.566 1.00 1.00 MEMB H +ATOM 7500 H11Y POPC 4 12.012 -32.812 3.604 1.00 1.00 MEMB H +ATOM 7501 C312 POPC 4 13.478 -32.433 2.134 1.00 1.00 MEMB C +ATOM 7502 H12X POPC 4 13.958 -33.394 2.398 1.00 1.00 MEMB H +ATOM 7503 H12Y POPC 4 14.241 -31.687 1.931 1.00 1.00 MEMB H +ATOM 7504 C313 POPC 4 12.627 -32.478 0.808 1.00 1.00 MEMB C +ATOM 7505 H13X POPC 4 12.040 -31.534 0.869 1.00 1.00 MEMB H +ATOM 7506 H13Y POPC 4 12.054 -33.404 1.002 1.00 1.00 MEMB H +ATOM 7507 C314 POPC 4 13.044 -32.632 -0.806 1.00 1.00 MEMB C +ATOM 7508 H14X POPC 4 13.394 -33.612 -1.192 1.00 1.00 MEMB H +ATOM 7509 H14Y POPC 4 13.635 -31.812 -1.183 1.00 1.00 MEMB H +ATOM 7510 C315 POPC 4 12.221 -32.835 -2.050 1.00 1.00 MEMB C +ATOM 7511 H15X POPC 4 11.858 -31.863 -1.858 1.00 1.00 MEMB H +ATOM 7512 H15Y POPC 4 11.655 -33.691 -1.722 1.00 1.00 MEMB H +ATOM 7513 C316 POPC 4 12.940 -32.991 -3.343 1.00 1.00 MEMB C +ATOM 7514 H16X POPC 4 12.272 -32.929 -4.226 1.00 1.00 MEMB H +ATOM 7515 H16Y POPC 4 13.477 -33.967 -3.350 1.00 1.00 MEMB H +ATOM 7516 H16Z POPC 4 13.683 -32.163 -3.363 1.00 1.00 MEMB H +ATOM 7517 N POPC 5 -17.696 27.528 18.804 1.00 1.00 MEMB N +ATOM 7518 C12 POPC 5 -17.216 26.306 18.061 1.00 1.00 MEMB C +ATOM 7519 H12A POPC 5 -16.460 26.590 17.339 1.00 1.00 MEMB H +ATOM 7520 H12B POPC 5 -18.058 25.882 17.511 1.00 1.00 MEMB H +ATOM 7521 C13 POPC 5 -16.604 28.180 19.613 1.00 1.00 MEMB C +ATOM 7522 H13A POPC 5 -17.029 29.044 20.098 1.00 1.00 MEMB H +ATOM 7523 H13B POPC 5 -16.226 27.517 20.398 1.00 1.00 MEMB H +ATOM 7524 H13C POPC 5 -15.759 28.542 19.029 1.00 1.00 MEMB H +ATOM 7525 C14 POPC 5 -18.174 28.525 17.810 1.00 1.00 MEMB C +ATOM 7526 H14A POPC 5 -17.319 28.883 17.243 1.00 1.00 MEMB H +ATOM 7527 H14B POPC 5 -18.888 28.070 17.136 1.00 1.00 MEMB H +ATOM 7528 H14C POPC 5 -18.645 29.353 18.306 1.00 1.00 MEMB H +ATOM 7529 C15 POPC 5 -18.805 27.133 19.738 1.00 1.00 MEMB C +ATOM 7530 H15A POPC 5 -19.175 27.978 20.269 1.00 1.00 MEMB H +ATOM 7531 H15B POPC 5 -18.440 26.428 20.502 1.00 1.00 MEMB H +ATOM 7532 H15C POPC 5 -19.614 26.593 19.244 1.00 1.00 MEMB H +ATOM 7533 C11 POPC 5 -16.648 25.150 18.892 1.00 1.00 MEMB C +ATOM 7534 H11A POPC 5 -15.828 25.479 19.565 1.00 1.00 MEMB H +ATOM 7535 H11B POPC 5 -16.217 24.460 18.153 1.00 1.00 MEMB H +ATOM 7536 P POPC 5 -18.344 23.159 19.224 1.00 1.00 MEMB P +ATOM 7537 O13 POPC 5 -19.659 23.479 18.656 1.00 1.00 MEMB O +ATOM 7538 O14 POPC 5 -18.240 22.210 20.355 1.00 1.00 MEMB O +ATOM 7539 O12 POPC 5 -17.644 24.519 19.660 1.00 1.00 MEMB O +ATOM 7540 O11 POPC 5 -17.418 22.616 18.038 1.00 1.00 MEMB O +ATOM 7541 C1 POPC 5 -16.512 21.535 18.244 1.00 1.00 MEMB C +ATOM 7542 HA POPC 5 -17.048 20.580 18.422 1.00 1.00 MEMB H +ATOM 7543 HB POPC 5 -15.900 21.743 19.138 1.00 1.00 MEMB H +ATOM 7544 C2 POPC 5 -15.544 21.345 17.039 1.00 1.00 MEMB C +ATOM 7545 HS POPC 5 -14.745 20.617 17.314 1.00 1.00 MEMB H +ATOM 7546 O21 POPC 5 -14.953 22.586 16.684 1.00 1.00 MEMB O +ATOM 7547 C21 POPC 5 -14.287 23.166 17.643 1.00 1.00 MEMB C +ATOM 7548 O22 POPC 5 -13.872 22.683 18.672 1.00 1.00 MEMB O +ATOM 7549 C22 POPC 5 -13.926 24.546 17.177 1.00 1.00 MEMB C +ATOM 7550 H2R POPC 5 -13.230 24.227 16.434 1.00 1.00 MEMB H +ATOM 7551 H2S POPC 5 -13.377 25.136 17.928 1.00 1.00 MEMB H +ATOM 7552 C3 POPC 5 -16.258 20.830 15.768 1.00 1.00 MEMB C +ATOM 7553 HX POPC 5 -16.671 19.826 15.991 1.00 1.00 MEMB H +ATOM 7554 HY POPC 5 -15.503 20.732 14.952 1.00 1.00 MEMB H +ATOM 7555 O31 POPC 5 -17.347 21.697 15.420 1.00 1.00 MEMB O +ATOM 7556 C31 POPC 5 -17.065 22.698 14.606 1.00 1.00 MEMB C +ATOM 7557 O32 POPC 5 -16.178 22.721 13.776 1.00 1.00 MEMB O +ATOM 7558 C32 POPC 5 -18.078 23.795 14.803 1.00 1.00 MEMB C +ATOM 7559 H2X POPC 5 -17.676 24.756 14.418 1.00 1.00 MEMB H +ATOM 7560 H2Y POPC 5 -18.291 23.898 15.890 1.00 1.00 MEMB H +ATOM 7561 C23 POPC 5 -14.540 25.190 15.966 1.00 1.00 MEMB C +ATOM 7562 H3R POPC 5 -15.614 25.088 16.130 1.00 1.00 MEMB H +ATOM 7563 H3S POPC 5 -14.384 24.646 15.007 1.00 1.00 MEMB H +ATOM 7564 C24 POPC 5 -14.034 26.600 15.711 1.00 1.00 MEMB C +ATOM 7565 H4R POPC 5 -13.011 26.712 15.269 1.00 1.00 MEMB H +ATOM 7566 H4S POPC 5 -13.986 27.137 16.689 1.00 1.00 MEMB H +ATOM 7567 C25 POPC 5 -15.149 27.058 14.787 1.00 1.00 MEMB C +ATOM 7568 H5R POPC 5 -15.187 28.131 14.677 1.00 1.00 MEMB H +ATOM 7569 H5S POPC 5 -16.084 26.823 15.341 1.00 1.00 MEMB H +ATOM 7570 C26 POPC 5 -15.162 26.417 13.361 1.00 1.00 MEMB C +ATOM 7571 H6R POPC 5 -16.102 26.802 12.910 1.00 1.00 MEMB H +ATOM 7572 H6S POPC 5 -15.328 25.320 13.411 1.00 1.00 MEMB H +ATOM 7573 C27 POPC 5 -13.849 26.735 12.539 1.00 1.00 MEMB C +ATOM 7574 H7R POPC 5 -13.060 26.013 12.787 1.00 1.00 MEMB H +ATOM 7575 H7S POPC 5 -13.567 27.745 12.784 1.00 1.00 MEMB H +ATOM 7576 C28 POPC 5 -13.421 26.734 11.858 1.00 1.00 MEMB C +ATOM 7577 H8R POPC 5 -14.967 26.717 11.108 1.00 1.00 MEMB H +ATOM 7578 H8S POPC 5 -13.954 25.713 10.690 1.00 1.00 MEMB H +ATOM 7579 C29 POPC 5 -12.996 28.430 9.915 1.00 1.00 MEMB C +ATOM 7580 H91 POPC 5 -12.570 28.509 10.650 1.00 1.00 MEMB H +ATOM 7581 C210 POPC 5 -13.649 28.888 8.365 1.00 1.00 MEMB C +ATOM 7582 H101 POPC 5 -12.619 28.863 7.763 1.00 1.00 MEMB H +ATOM 7583 C211 POPC 5 -15.116 28.116 6.966 1.00 1.00 MEMB C +ATOM 7584 H11R POPC 5 -15.732 28.956 6.478 1.00 1.00 MEMB H +ATOM 7585 H11S POPC 5 -16.124 27.693 7.157 1.00 1.00 MEMB H +ATOM 7586 C212 POPC 5 -15.890 26.457 5.947 1.00 1.00 MEMB C +ATOM 7587 H12R POPC 5 -15.325 26.461 5.320 1.00 1.00 MEMB H +ATOM 7588 H12S POPC 5 -16.780 26.222 6.028 1.00 1.00 MEMB H +ATOM 7589 C213 POPC 5 -15.488 23.876 5.789 1.00 1.00 MEMB C +ATOM 7590 H13R POPC 5 -15.658 24.021 7.527 1.00 1.00 MEMB H +ATOM 7591 H13S POPC 5 -14.244 24.005 7.141 1.00 1.00 MEMB H +ATOM 7592 C214 POPC 5 -14.247 23.828 5.699 1.00 1.00 MEMB C +ATOM 7593 H14R POPC 5 -13.714 24.488 4.981 1.00 1.00 MEMB H +ATOM 7594 H14S POPC 5 -15.001 23.262 5.168 1.00 1.00 MEMB H +ATOM 7595 C215 POPC 5 -13.065 22.981 6.335 1.00 1.00 MEMB C +ATOM 7596 H15R POPC 5 -13.063 22.881 7.447 1.00 1.00 MEMB H +ATOM 7597 H15S POPC 5 -12.042 23.386 6.115 1.00 1.00 MEMB H +ATOM 7598 C216 POPC 5 -13.223 21.569 5.813 1.00 1.00 MEMB C +ATOM 7599 H16R POPC 5 -14.289 21.463 5.514 1.00 1.00 MEMB H +ATOM 7600 H16S POPC 5 -13.041 20.842 6.634 1.00 1.00 MEMB H +ATOM 7601 C217 POPC 5 -12.320 21.275 4.620 1.00 1.00 MEMB C +ATOM 7602 H17R POPC 5 -12.661 20.314 4.172 1.00 1.00 MEMB H +ATOM 7603 H17S POPC 5 -11.289 21.134 5.018 1.00 1.00 MEMB H +ATOM 7604 C218 POPC 5 -12.278 22.358 3.534 1.00 1.00 MEMB C +ATOM 7605 H18R POPC 5 -11.821 21.941 2.614 1.00 1.00 MEMB H +ATOM 7606 H18S POPC 5 -11.666 23.222 3.875 1.00 1.00 MEMB H +ATOM 7607 H18T POPC 5 -13.294 22.732 3.280 1.00 1.00 MEMB H +ATOM 7608 C33 POPC 5 -19.346 23.361 14.077 1.00 1.00 MEMB C +ATOM 7609 H3X POPC 5 -19.762 22.422 14.503 1.00 1.00 MEMB H +ATOM 7610 H3Y POPC 5 -19.166 23.239 12.982 1.00 1.00 MEMB H +ATOM 7611 C34 POPC 5 -20.424 24.354 14.273 1.00 1.00 MEMB C +ATOM 7612 H4X POPC 5 -20.652 24.642 15.326 1.00 1.00 MEMB H +ATOM 7613 H4Y POPC 5 -21.385 23.910 13.987 1.00 1.00 MEMB H +ATOM 7614 C35 POPC 5 -20.129 25.588 13.469 1.00 1.00 MEMB C +ATOM 7615 H5X POPC 5 -19.503 26.299 14.048 1.00 1.00 MEMB H +ATOM 7616 H5Y POPC 5 -21.206 25.825 13.520 1.00 1.00 MEMB H +ATOM 7617 C36 POPC 5 -19.690 25.640 11.985 1.00 1.00 MEMB C +ATOM 7618 H6X POPC 5 -18.700 25.188 11.856 1.00 1.00 MEMB H +ATOM 7619 H6Y POPC 5 -19.573 26.650 11.585 1.00 1.00 MEMB H +ATOM 7620 C37 POPC 5 -20.746 25.223 10.992 1.00 1.00 MEMB C +ATOM 7621 H7X POPC 5 -21.741 25.699 11.178 1.00 1.00 MEMB H +ATOM 7622 H7Y POPC 5 -20.786 24.156 11.225 1.00 1.00 MEMB H +ATOM 7623 C38 POPC 5 -20.389 25.395 9.507 1.00 1.00 MEMB C +ATOM 7624 H8X POPC 5 -20.355 26.464 9.230 1.00 1.00 MEMB H +ATOM 7625 H8Y POPC 5 -21.146 25.007 8.802 1.00 1.00 MEMB H +ATOM 7626 C39 POPC 5 -19.115 24.634 9.214 1.00 1.00 MEMB C +ATOM 7627 H9X POPC 5 -19.268 23.531 9.295 1.00 1.00 MEMB H +ATOM 7628 H9Y POPC 5 -18.333 24.942 9.932 1.00 1.00 MEMB H +ATOM 7629 C310 POPC 5 -18.578 24.974 7.865 1.00 1.00 MEMB C +ATOM 7630 H10X POPC 5 -17.497 24.727 7.865 1.00 1.00 MEMB H +ATOM 7631 H10Y POPC 5 -18.683 26.056 7.622 1.00 1.00 MEMB H +ATOM 7632 C311 POPC 5 -19.232 24.169 6.786 1.00 1.00 MEMB C +ATOM 7633 H11X POPC 5 -20.285 24.477 6.598 1.00 1.00 MEMB H +ATOM 7634 H11Y POPC 5 -19.201 23.069 6.971 1.00 1.00 MEMB H +ATOM 7635 C312 POPC 5 -18.402 24.473 5.597 1.00 1.00 MEMB C +ATOM 7636 H12X POPC 5 -17.340 24.237 5.752 1.00 1.00 MEMB H +ATOM 7637 H12Y POPC 5 -18.517 25.543 5.287 1.00 1.00 MEMB H +ATOM 7638 C313 POPC 5 -18.804 23.602 4.508 1.00 1.00 MEMB C +ATOM 7639 H13X POPC 5 -19.006 22.541 4.785 1.00 1.00 MEMB H +ATOM 7640 H13Y POPC 5 -17.892 23.648 3.871 1.00 1.00 MEMB H +ATOM 7641 C314 POPC 5 -19.984 24.288 3.863 1.00 1.00 MEMB C +ATOM 7642 H14X POPC 5 -19.186 25.036 3.487 1.00 1.00 MEMB H +ATOM 7643 H14Y POPC 5 -20.606 23.346 3.706 1.00 1.00 MEMB H +ATOM 7644 C315 POPC 5 -20.281 24.575 2.307 1.00 1.00 MEMB C +ATOM 7645 H15X POPC 5 -21.300 24.601 1.877 1.00 1.00 MEMB H +ATOM 7646 H15Y POPC 5 -20.838 25.123 2.985 1.00 1.00 MEMB H +ATOM 7647 C316 POPC 5 -19.210 24.718 1.132 1.00 1.00 MEMB C +ATOM 7648 H16X POPC 5 -18.216 24.276 1.269 1.00 1.00 MEMB H +ATOM 7649 H16Y POPC 5 -19.158 25.487 0.362 1.00 1.00 MEMB H +ATOM 7650 H16Z POPC 5 -19.397 23.840 0.468 1.00 1.00 MEMB H +ATOM 7651 N POPC 6 -2.791 27.541 19.201 1.00 1.00 MEMB N +ATOM 7652 C12 POPC 6 -1.771 28.626 19.266 1.00 1.00 MEMB C +ATOM 7653 H12A POPC 6 -2.257 29.564 19.455 1.00 1.00 MEMB H +ATOM 7654 H12B POPC 6 -1.327 28.672 18.259 1.00 1.00 MEMB H +ATOM 7655 C13 POPC 6 -3.213 26.991 20.548 1.00 1.00 MEMB C +ATOM 7656 H13A POPC 6 -3.648 27.768 21.167 1.00 1.00 MEMB H +ATOM 7657 H13B POPC 6 -3.939 26.185 20.485 1.00 1.00 MEMB H +ATOM 7658 H13C POPC 6 -2.351 26.582 21.066 1.00 1.00 MEMB H +ATOM 7659 C14 POPC 6 -4.009 27.864 18.414 1.00 1.00 MEMB C +ATOM 7660 H14A POPC 6 -4.506 28.735 18.815 1.00 1.00 MEMB H +ATOM 7661 H14B POPC 6 -3.789 28.000 17.363 1.00 1.00 MEMB H +ATOM 7662 H14C POPC 6 -4.685 27.009 18.445 1.00 1.00 MEMB H +ATOM 7663 C15 POPC 6 -2.023 26.579 18.411 1.00 1.00 MEMB C +ATOM 7664 H15A POPC 6 -1.328 26.014 19.043 1.00 1.00 MEMB H +ATOM 7665 H15B POPC 6 -1.458 26.933 17.551 1.00 1.00 MEMB H +ATOM 7666 H15C POPC 6 -2.745 25.929 17.971 1.00 1.00 MEMB H +ATOM 7667 C11 POPC 6 -0.550 28.345 20.183 1.00 1.00 MEMB C +ATOM 7668 H11A POPC 6 -0.866 28.012 21.196 1.00 1.00 MEMB H +ATOM 7669 H11B POPC 6 -0.033 29.321 20.299 1.00 1.00 MEMB H +ATOM 7670 P POPC 6 1.475 27.716 18.623 1.00 1.00 MEMB P +ATOM 7671 O13 POPC 6 2.288 26.520 18.295 1.00 1.00 MEMB O +ATOM 7672 O14 POPC 6 2.166 28.894 19.231 1.00 1.00 MEMB O +ATOM 7673 O12 POPC 6 0.325 27.338 19.648 1.00 1.00 MEMB O +ATOM 7674 O11 POPC 6 0.595 28.152 17.370 1.00 1.00 MEMB O +ATOM 7675 C1 POPC 6 1.103 29.003 16.342 1.00 1.00 MEMB C +ATOM 7676 HA POPC 6 1.187 28.446 15.378 1.00 1.00 MEMB H +ATOM 7677 HB POPC 6 2.112 29.417 16.572 1.00 1.00 MEMB H +ATOM 7678 C2 POPC 6 0.147 30.194 16.132 1.00 1.00 MEMB C +ATOM 7679 HS POPC 6 0.028 30.709 17.117 1.00 1.00 MEMB H +ATOM 7680 O21 POPC 6 -1.089 29.673 15.603 1.00 1.00 MEMB O +ATOM 7681 C21 POPC 6 -2.166 30.289 15.996 1.00 1.00 MEMB C +ATOM 7682 O22 POPC 6 -2.227 31.147 16.854 1.00 1.00 MEMB O +ATOM 7683 C22 POPC 6 -3.368 29.696 15.268 1.00 1.00 MEMB C +ATOM 7684 H2R POPC 6 -4.268 30.023 15.835 1.00 1.00 MEMB H +ATOM 7685 H2S POPC 6 -3.291 28.594 15.305 1.00 1.00 MEMB H +ATOM 7686 C3 POPC 6 0.766 31.179 15.128 1.00 1.00 MEMB C +ATOM 7687 HX POPC 6 1.796 31.438 15.474 1.00 1.00 MEMB H +ATOM 7688 HY POPC 6 0.164 32.124 15.139 1.00 1.00 MEMB H +ATOM 7689 O31 POPC 6 0.806 30.500 13.844 1.00 1.00 MEMB O +ATOM 7690 C31 POPC 6 0.903 31.342 12.835 1.00 1.00 MEMB C +ATOM 7691 O32 POPC 6 1.011 32.536 12.966 1.00 1.00 MEMB O +ATOM 7692 C32 POPC 6 0.984 30.657 11.491 1.00 1.00 MEMB C +ATOM 7693 H2X POPC 6 0.022 30.803 10.951 1.00 1.00 MEMB H +ATOM 7694 H2Y POPC 6 1.168 29.587 11.681 1.00 1.00 MEMB H +ATOM 7695 C23 POPC 6 -3.446 30.201 13.810 1.00 1.00 MEMB C +ATOM 7696 H3R POPC 6 -3.106 31.264 13.785 1.00 1.00 MEMB H +ATOM 7697 H3S POPC 6 -4.511 30.206 13.483 1.00 1.00 MEMB H +ATOM 7698 C24 POPC 6 -2.622 29.397 12.780 1.00 1.00 MEMB C +ATOM 7699 H4R POPC 6 -1.563 29.311 13.113 1.00 1.00 MEMB H +ATOM 7700 H4S POPC 6 -2.633 29.978 11.830 1.00 1.00 MEMB H +ATOM 7701 C25 POPC 6 -3.156 28.000 12.416 1.00 1.00 MEMB C +ATOM 7702 H5R POPC 6 -4.234 28.062 12.155 1.00 1.00 MEMB H +ATOM 7703 H5S POPC 6 -3.059 27.337 13.306 1.00 1.00 MEMB H +ATOM 7704 C26 POPC 6 -2.361 27.346 11.263 1.00 1.00 MEMB C +ATOM 7705 H6R POPC 6 -2.499 26.242 11.332 1.00 1.00 MEMB H +ATOM 7706 H6S POPC 6 -1.282 27.559 11.429 1.00 1.00 MEMB H +ATOM 7707 C27 POPC 6 -2.715 27.774 9.819 1.00 1.00 MEMB C +ATOM 7708 H7R POPC 6 -2.936 28.859 9.773 1.00 1.00 MEMB H +ATOM 7709 H7S POPC 6 -3.634 27.229 9.494 1.00 1.00 MEMB H +ATOM 7710 C28 POPC 6 -1.560 27.522 8.826 1.00 1.00 MEMB C +ATOM 7711 H8R POPC 6 -0.650 28.031 9.182 1.00 1.00 MEMB H +ATOM 7712 H8S POPC 6 -1.804 27.909 7.814 1.00 1.00 MEMB H +ATOM 7713 C29 POPC 6 -1.287 26.067 8.764 1.00 1.00 MEMB C +ATOM 7714 H91 POPC 6 -0.416 25.681 9.317 1.00 1.00 MEMB H +ATOM 7715 C210 POPC 6 -2.019 25.229 8.054 1.00 1.00 MEMB C +ATOM 7716 H101 POPC 6 -1.876 24.208 8.301 1.00 1.00 MEMB H +ATOM 7717 C211 POPC 6 -3.213 25.424 7.180 1.00 1.00 MEMB C +ATOM 7718 H11R POPC 6 -3.542 26.484 7.104 1.00 1.00 MEMB H +ATOM 7719 H11S POPC 6 -4.049 24.809 7.568 1.00 1.00 MEMB H +ATOM 7720 C212 POPC 6 -2.822 24.897 5.809 1.00 1.00 MEMB C +ATOM 7721 H12R POPC 6 -3.758 24.693 5.241 1.00 1.00 MEMB H +ATOM 7722 H12S POPC 6 -2.288 23.941 5.807 1.00 1.00 MEMB H +ATOM 7723 C213 POPC 6 -1.877 25.863 5.139 1.00 1.00 MEMB C +ATOM 7724 H13R POPC 6 -0.965 25.387 4.709 1.00 1.00 MEMB H +ATOM 7725 H13S POPC 6 -1.593 26.740 5.758 1.00 1.00 MEMB H +ATOM 7726 C214 POPC 6 -2.604 26.456 4.041 1.00 1.00 MEMB C +ATOM 7727 H14R POPC 6 -1.909 27.227 3.668 1.00 1.00 MEMB H +ATOM 7728 H14S POPC 6 -3.537 27.005 4.309 1.00 1.00 MEMB H +ATOM 7729 C215 POPC 6 -2.948 25.443 3.022 1.00 1.00 MEMB C +ATOM 7730 H15R POPC 6 -3.742 24.707 3.260 1.00 1.00 MEMB H +ATOM 7731 H15S POPC 6 -2.068 24.853 2.644 1.00 1.00 MEMB H +ATOM 7732 C216 POPC 6 -3.399 26.589 2.185 1.00 1.00 MEMB C +ATOM 7733 H16R POPC 6 -4.306 27.112 2.491 1.00 1.00 MEMB H +ATOM 7734 H16S POPC 6 -4.177 26.382 1.540 1.00 1.00 MEMB H +ATOM 7735 C217 POPC 6 -2.141 27.091 1.460 1.00 1.00 MEMB C +ATOM 7736 H17R POPC 6 -2.027 26.083 1.052 1.00 1.00 MEMB H +ATOM 7737 H17S POPC 6 -1.141 26.885 1.849 1.00 1.00 MEMB H +ATOM 7738 C218 POPC 6 -2.209 28.388 0.601 1.00 1.00 MEMB C +ATOM 7739 H18R POPC 6 -1.382 28.594 -0.101 1.00 1.00 MEMB H +ATOM 7740 H18S POPC 6 -2.363 29.239 1.277 1.00 1.00 MEMB H +ATOM 7741 H18T POPC 6 -2.954 28.425 -0.207 1.00 1.00 MEMB H +ATOM 7742 C33 POPC 6 2.148 31.303 10.703 1.00 1.00 MEMB C +ATOM 7743 H3X POPC 6 3.045 31.405 11.357 1.00 1.00 MEMB H +ATOM 7744 H3Y POPC 6 1.840 32.329 10.432 1.00 1.00 MEMB H +ATOM 7745 C34 POPC 6 2.571 30.619 9.401 1.00 1.00 MEMB C +ATOM 7746 H4X POPC 6 3.348 29.850 9.603 1.00 1.00 MEMB H +ATOM 7747 H4Y POPC 6 3.047 31.393 8.751 1.00 1.00 MEMB H +ATOM 7748 C35 POPC 6 1.435 29.965 8.617 1.00 1.00 MEMB C +ATOM 7749 H5X POPC 6 0.584 30.671 8.488 1.00 1.00 MEMB H +ATOM 7750 H5Y POPC 6 1.076 29.084 9.192 1.00 1.00 MEMB H +ATOM 7751 C36 POPC 6 1.957 29.507 7.256 1.00 1.00 MEMB C +ATOM 7752 H6X POPC 6 2.539 28.569 7.397 1.00 1.00 MEMB H +ATOM 7753 H6Y POPC 6 2.651 30.288 6.869 1.00 1.00 MEMB H +ATOM 7754 C37 POPC 6 0.879 29.317 6.191 1.00 1.00 MEMB C +ATOM 7755 H7X POPC 6 0.427 30.314 5.983 1.00 1.00 MEMB H +ATOM 7756 H7Y POPC 6 0.065 28.655 6.560 1.00 1.00 MEMB H +ATOM 7757 C38 POPC 6 1.456 28.719 4.901 1.00 1.00 MEMB C +ATOM 7758 H8X POPC 6 1.713 27.650 5.076 1.00 1.00 MEMB H +ATOM 7759 H8Y POPC 6 2.386 29.249 4.602 1.00 1.00 MEMB H +ATOM 7760 C39 POPC 6 0.463 28.825 3.751 1.00 1.00 MEMB C +ATOM 7761 H9X POPC 6 0.164 29.884 3.608 1.00 1.00 MEMB H +ATOM 7762 H9Y POPC 6 -0.445 28.288 4.064 1.00 1.00 MEMB H +ATOM 7763 C310 POPC 6 0.992 28.268 2.429 1.00 1.00 MEMB C +ATOM 7764 H10X POPC 6 0.143 28.242 1.726 1.00 1.00 MEMB H +ATOM 7765 H10Y POPC 6 1.360 27.226 2.536 1.00 1.00 MEMB H +ATOM 7766 C311 POPC 6 2.066 29.141 1.779 1.00 1.00 MEMB C +ATOM 7767 H11X POPC 6 2.440 28.602 0.877 1.00 1.00 MEMB H +ATOM 7768 H11Y POPC 6 2.913 29.311 2.468 1.00 1.00 MEMB H +ATOM 7769 C312 POPC 6 1.558 30.504 1.337 1.00 1.00 MEMB C +ATOM 7770 H12X POPC 6 2.342 31.017 0.742 1.00 1.00 MEMB H +ATOM 7771 H12Y POPC 6 1.225 31.159 2.169 1.00 1.00 MEMB H +ATOM 7772 C313 POPC 6 0.417 30.386 0.403 1.00 1.00 MEMB C +ATOM 7773 H13X POPC 6 -0.517 30.110 0.927 1.00 1.00 MEMB H +ATOM 7774 H13Y POPC 6 0.656 29.582 -0.327 1.00 1.00 MEMB H +ATOM 7775 C314 POPC 6 0.187 31.701 -0.258 1.00 1.00 MEMB C +ATOM 7776 H14X POPC 6 1.030 32.148 -0.804 1.00 1.00 MEMB H +ATOM 7777 H14Y POPC 6 -0.200 32.482 0.442 1.00 1.00 MEMB H +ATOM 7778 C315 POPC 6 -0.828 31.341 -1.249 1.00 1.00 MEMB C +ATOM 7779 H15X POPC 6 -0.975 32.321 -1.765 1.00 1.00 MEMB H +ATOM 7780 H15Y POPC 6 -1.707 31.088 -0.608 1.00 1.00 MEMB H +ATOM 7781 C316 POPC 6 -0.581 30.254 -2.332 1.00 1.00 MEMB C +ATOM 7782 H16X POPC 6 -0.747 30.810 -3.271 1.00 1.00 MEMB H +ATOM 7783 H16Y POPC 6 -1.319 29.610 -2.807 1.00 1.00 MEMB H +ATOM 7784 H16Z POPC 6 0.048 29.384 -2.152 1.00 1.00 MEMB H +ATOM 7785 N POPC 7 26.199 -22.068 17.743 1.00 1.00 MEMB N +ATOM 7786 C12 POPC 7 26.688 -20.664 18.041 1.00 1.00 MEMB C +ATOM 7787 H12A POPC 7 26.376 -20.022 17.218 1.00 1.00 MEMB H +ATOM 7788 H12B POPC 7 27.767 -20.671 18.063 1.00 1.00 MEMB H +ATOM 7789 C13 POPC 7 26.215 -22.920 18.975 1.00 1.00 MEMB C +ATOM 7790 H13A POPC 7 27.193 -23.318 19.184 1.00 1.00 MEMB H +ATOM 7791 H13B POPC 7 25.876 -22.283 19.796 1.00 1.00 MEMB H +ATOM 7792 H13C POPC 7 25.489 -23.731 18.912 1.00 1.00 MEMB H +ATOM 7793 C14 POPC 7 24.796 -21.969 17.263 1.00 1.00 MEMB C +ATOM 7794 H14A POPC 7 24.719 -21.350 16.377 1.00 1.00 MEMB H +ATOM 7795 H14B POPC 7 24.368 -22.932 17.016 1.00 1.00 MEMB H +ATOM 7796 H14C POPC 7 24.177 -21.479 18.021 1.00 1.00 MEMB H +ATOM 7797 C15 POPC 7 27.019 -22.626 16.641 1.00 1.00 MEMB C +ATOM 7798 H15A POPC 7 26.771 -23.662 16.471 1.00 1.00 MEMB H +ATOM 7799 H15B POPC 7 28.073 -22.550 16.858 1.00 1.00 MEMB H +ATOM 7800 H15C POPC 7 26.815 -22.070 15.727 1.00 1.00 MEMB H +ATOM 7801 C11 POPC 7 26.197 -20.018 19.350 1.00 1.00 MEMB C +ATOM 7802 H11A POPC 7 26.573 -18.966 19.398 1.00 1.00 MEMB H +ATOM 7803 H11B POPC 7 26.645 -20.562 20.210 1.00 1.00 MEMB H +ATOM 7804 P POPC 7 24.015 -18.974 20.263 1.00 1.00 MEMB P +ATOM 7805 O13 POPC 7 24.600 -18.981 21.618 1.00 1.00 MEMB O +ATOM 7806 O14 POPC 7 22.559 -19.228 20.104 1.00 1.00 MEMB O +ATOM 7807 O12 POPC 7 24.778 -20.083 19.429 1.00 1.00 MEMB O +ATOM 7808 O11 POPC 7 24.453 -17.625 19.566 1.00 1.00 MEMB O +ATOM 7809 C1 POPC 7 23.598 -16.839 18.752 1.00 1.00 MEMB C +ATOM 7810 HA POPC 7 23.829 -15.771 18.944 1.00 1.00 MEMB H +ATOM 7811 HB POPC 7 22.519 -16.970 19.007 1.00 1.00 MEMB H +ATOM 7812 C2 POPC 7 23.864 -17.151 17.259 1.00 1.00 MEMB C +ATOM 7813 HS POPC 7 23.333 -16.455 16.595 1.00 1.00 MEMB H +ATOM 7814 O21 POPC 7 23.501 -18.490 16.944 1.00 1.00 MEMB O +ATOM 7815 C21 POPC 7 22.229 -18.752 16.982 1.00 1.00 MEMB C +ATOM 7816 O22 POPC 7 21.292 -18.067 17.331 1.00 1.00 MEMB O +ATOM 7817 C22 POPC 7 21.999 -20.040 16.338 1.00 1.00 MEMB C +ATOM 7818 H2R POPC 7 20.884 -20.010 16.268 1.00 1.00 MEMB H +ATOM 7819 H2S POPC 7 22.350 -20.739 17.137 1.00 1.00 MEMB H +ATOM 7820 C3 POPC 7 25.326 -16.925 16.824 1.00 1.00 MEMB C +ATOM 7821 HX POPC 7 25.957 -17.724 17.269 1.00 1.00 MEMB H +ATOM 7822 HY POPC 7 25.651 -15.948 17.248 1.00 1.00 MEMB H +ATOM 7823 O31 POPC 7 25.451 -16.970 15.385 1.00 1.00 MEMB O +ATOM 7824 C31 POPC 7 25.267 -15.837 14.715 1.00 1.00 MEMB C +ATOM 7825 O32 POPC 7 24.951 -14.766 15.209 1.00 1.00 MEMB O +ATOM 7826 C32 POPC 7 25.597 -16.058 13.239 1.00 1.00 MEMB C +ATOM 7827 H2X POPC 7 26.561 -16.599 13.149 1.00 1.00 MEMB H +ATOM 7828 H2Y POPC 7 25.723 -15.062 12.766 1.00 1.00 MEMB H +ATOM 7829 C23 POPC 7 22.563 -20.199 14.892 1.00 1.00 MEMB C +ATOM 7830 H3R POPC 7 23.644 -20.408 15.022 1.00 1.00 MEMB H +ATOM 7831 H3S POPC 7 22.377 -19.257 14.350 1.00 1.00 MEMB H +ATOM 7832 C24 POPC 7 21.964 -21.311 13.996 1.00 1.00 MEMB C +ATOM 7833 H4R POPC 7 20.914 -21.537 14.174 1.00 1.00 MEMB H +ATOM 7834 H4S POPC 7 22.559 -22.222 14.134 1.00 1.00 MEMB H +ATOM 7835 C25 POPC 7 22.129 -21.435 12.521 1.00 1.00 MEMB C +ATOM 7836 H5R POPC 7 21.531 -20.606 12.115 1.00 1.00 MEMB H +ATOM 7837 H5S POPC 7 21.660 -22.352 12.108 1.00 1.00 MEMB H +ATOM 7838 C26 POPC 7 23.593 -21.728 12.225 1.00 1.00 MEMB C +ATOM 7839 H6R POPC 7 24.147 -20.856 12.620 1.00 1.00 MEMB H +ATOM 7840 H6S POPC 7 23.583 -21.795 11.122 1.00 1.00 MEMB H +ATOM 7841 C27 POPC 7 24.282 -23.038 12.748 1.00 1.00 MEMB C +ATOM 7842 H7R POPC 7 23.598 -23.918 12.712 1.00 1.00 MEMB H +ATOM 7843 H7S POPC 7 24.593 -22.957 13.814 1.00 1.00 MEMB H +ATOM 7844 C28 POPC 7 25.506 -23.404 11.884 1.00 1.00 MEMB C +ATOM 7845 H8R POPC 7 25.094 -23.932 10.994 1.00 1.00 MEMB H +ATOM 7846 H8S POPC 7 26.103 -24.171 12.424 1.00 1.00 MEMB H +ATOM 7847 C29 POPC 7 26.382 -22.246 11.443 1.00 1.00 MEMB C +ATOM 7848 H91 POPC 7 27.038 -21.816 12.214 1.00 1.00 MEMB H +ATOM 7849 C210 POPC 7 26.366 -21.662 10.225 1.00 1.00 MEMB C +ATOM 7850 H101 POPC 7 27.096 -20.875 9.980 1.00 1.00 MEMB H +ATOM 7851 C211 POPC 7 25.477 -22.035 9.070 1.00 1.00 MEMB C +ATOM 7852 H11R POPC 7 24.631 -22.683 9.396 1.00 1.00 MEMB H +ATOM 7853 H11S POPC 7 26.047 -22.618 8.314 1.00 1.00 MEMB H +ATOM 7854 C212 POPC 7 24.877 -20.798 8.371 1.00 1.00 MEMB C +ATOM 7855 H12R POPC 7 25.660 -20.231 7.827 1.00 1.00 MEMB H +ATOM 7856 H12S POPC 7 24.407 -20.114 9.117 1.00 1.00 MEMB H +ATOM 7857 C213 POPC 7 23.785 -21.264 7.415 1.00 1.00 MEMB C +ATOM 7858 H13R POPC 7 22.895 -21.341 8.064 1.00 1.00 MEMB H +ATOM 7859 H13S POPC 7 24.058 -22.266 7.003 1.00 1.00 MEMB H +ATOM 7860 C214 POPC 7 23.406 -20.368 6.240 1.00 1.00 MEMB C +ATOM 7861 H14R POPC 7 22.725 -20.964 5.587 1.00 1.00 MEMB H +ATOM 7862 H14S POPC 7 24.319 -20.159 5.653 1.00 1.00 MEMB H +ATOM 7863 C215 POPC 7 22.698 -19.072 6.651 1.00 1.00 MEMB C +ATOM 7864 H15R POPC 7 23.383 -18.475 7.285 1.00 1.00 MEMB H +ATOM 7865 H15S POPC 7 21.803 -19.286 7.279 1.00 1.00 MEMB H +ATOM 7866 C216 POPC 7 22.269 -18.226 5.441 1.00 1.00 MEMB C +ATOM 7867 H16R POPC 7 23.130 -18.111 4.747 1.00 1.00 MEMB H +ATOM 7868 H16S POPC 7 22.001 -17.218 5.826 1.00 1.00 MEMB H +ATOM 7869 C217 POPC 7 21.059 -18.842 4.713 1.00 1.00 MEMB C +ATOM 7870 H17R POPC 7 20.268 -18.998 5.480 1.00 1.00 MEMB H +ATOM 7871 H17S POPC 7 21.356 -19.840 4.313 1.00 1.00 MEMB H +ATOM 7872 C218 POPC 7 20.428 -18.034 3.575 1.00 1.00 MEMB C +ATOM 7873 H18R POPC 7 21.124 -17.872 2.769 1.00 1.00 MEMB H +ATOM 7874 H18S POPC 7 20.087 -17.029 3.894 1.00 1.00 MEMB H +ATOM 7875 H18T POPC 7 19.610 -18.594 3.079 1.00 1.00 MEMB H +ATOM 7876 C33 POPC 7 24.475 -16.807 12.494 1.00 1.00 MEMB C +ATOM 7877 H3X POPC 7 23.500 -16.614 13.003 1.00 1.00 MEMB H +ATOM 7878 H3Y POPC 7 24.635 -17.908 12.519 1.00 1.00 MEMB H +ATOM 7879 C34 POPC 7 24.320 -16.334 11.044 1.00 1.00 MEMB C +ATOM 7880 H4X POPC 7 24.017 -15.262 11.034 1.00 1.00 MEMB H +ATOM 7881 H4Y POPC 7 23.486 -16.925 10.599 1.00 1.00 MEMB H +ATOM 7882 C35 POPC 7 25.574 -16.460 10.161 1.00 1.00 MEMB C +ATOM 7883 H5X POPC 7 26.085 -17.433 10.339 1.00 1.00 MEMB H +ATOM 7884 H5Y POPC 7 26.290 -15.643 10.400 1.00 1.00 MEMB H +ATOM 7885 C36 POPC 7 25.155 -16.367 8.690 1.00 1.00 MEMB C +ATOM 7886 H6X POPC 7 24.519 -15.461 8.568 1.00 1.00 MEMB H +ATOM 7887 H6Y POPC 7 24.536 -17.264 8.479 1.00 1.00 MEMB H +ATOM 7888 C37 POPC 7 26.292 -16.311 7.667 1.00 1.00 MEMB C +ATOM 7889 H7X POPC 7 27.162 -16.923 7.988 1.00 1.00 MEMB H +ATOM 7890 H7Y POPC 7 26.607 -15.251 7.584 1.00 1.00 MEMB H +ATOM 7891 C38 POPC 7 25.879 -16.850 6.298 1.00 1.00 MEMB C +ATOM 7892 H8X POPC 7 25.232 -16.089 5.799 1.00 1.00 MEMB H +ATOM 7893 H8Y POPC 7 25.233 -17.745 6.414 1.00 1.00 MEMB H +ATOM 7894 C39 POPC 7 27.098 -17.259 5.443 1.00 1.00 MEMB C +ATOM 7895 H9X POPC 7 27.615 -18.156 5.830 1.00 1.00 MEMB H +ATOM 7896 H9Y POPC 7 27.873 -16.465 5.396 1.00 1.00 MEMB H +ATOM 7897 C310 POPC 7 26.644 -17.518 4.031 1.00 1.00 MEMB C +ATOM 7898 H10X POPC 7 27.454 -17.430 3.276 1.00 1.00 MEMB H +ATOM 7899 H10Y POPC 7 25.854 -16.763 3.821 1.00 1.00 MEMB H +ATOM 7900 C311 POPC 7 26.110 -18.902 3.902 1.00 1.00 MEMB C +ATOM 7901 H11X POPC 7 25.038 -18.892 4.210 1.00 1.00 MEMB H +ATOM 7902 H11Y POPC 7 26.672 -19.639 4.508 1.00 1.00 MEMB H +ATOM 7903 C312 POPC 7 26.235 -19.384 2.504 1.00 1.00 MEMB C +ATOM 7904 H12X POPC 7 27.217 -19.777 2.177 1.00 1.00 MEMB H +ATOM 7905 H12Y POPC 7 26.147 -18.575 1.776 1.00 1.00 MEMB H +ATOM 7906 C313 POPC 7 25.193 -20.435 2.421 1.00 1.00 MEMB C +ATOM 7907 H13X POPC 7 24.197 -20.309 2.903 1.00 1.00 MEMB H +ATOM 7908 H13Y POPC 7 25.666 -21.369 2.826 1.00 1.00 MEMB H +ATOM 7909 C314 POPC 7 24.916 -20.557 1.000 1.00 1.00 MEMB C +ATOM 7910 H14X POPC 7 25.332 -21.562 0.955 1.00 1.00 MEMB H +ATOM 7911 H14Y POPC 7 25.591 -19.999 0.309 1.00 1.00 MEMB H +ATOM 7912 C315 POPC 7 23.443 -20.612 0.568 1.00 1.00 MEMB C +ATOM 7913 H15X POPC 7 22.562 -20.775 1.235 1.00 1.00 MEMB H +ATOM 7914 H15Y POPC 7 23.079 -21.357 -0.144 1.00 1.00 MEMB H +ATOM 7915 C316 POPC 7 23.261 -19.469 0.025 1.00 1.00 MEMB C +ATOM 7916 H16X POPC 7 23.122 -18.966 0.976 1.00 1.00 MEMB H +ATOM 7917 H16Y POPC 7 22.308 -19.678 -0.511 1.00 1.00 MEMB H +ATOM 7918 H16Z POPC 7 24.027 -18.968 -0.612 1.00 1.00 MEMB H +ATOM 7919 N POPC 8 -21.632 8.899 19.239 1.00 1.00 MEMB N +ATOM 7920 C12 POPC 8 -22.861 9.734 19.561 1.00 1.00 MEMB C +ATOM 7921 H12A POPC 8 -23.149 10.300 18.681 1.00 1.00 MEMB H +ATOM 7922 H12B POPC 8 -22.606 10.437 20.344 1.00 1.00 MEMB H +ATOM 7923 C13 POPC 8 -20.403 9.690 19.046 1.00 1.00 MEMB C +ATOM 7924 H13A POPC 8 -20.446 10.590 19.632 1.00 1.00 MEMB H +ATOM 7925 H13B POPC 8 -19.558 9.089 19.370 1.00 1.00 MEMB H +ATOM 7926 H13C POPC 8 -20.257 9.917 17.998 1.00 1.00 MEMB H +ATOM 7927 C14 POPC 8 -21.423 7.999 20.369 1.00 1.00 MEMB C +ATOM 7928 H14A POPC 8 -20.563 7.357 20.288 1.00 1.00 MEMB H +ATOM 7929 H14B POPC 8 -21.494 8.485 21.334 1.00 1.00 MEMB H +ATOM 7930 H14C POPC 8 -22.295 7.371 20.246 1.00 1.00 MEMB H +ATOM 7931 C15 POPC 8 -21.889 8.082 18.004 1.00 1.00 MEMB C +ATOM 7932 H15A POPC 8 -21.942 8.755 17.160 1.00 1.00 MEMB H +ATOM 7933 H15B POPC 8 -22.885 7.629 18.036 1.00 1.00 MEMB H +ATOM 7934 H15C POPC 8 -21.135 7.330 17.808 1.00 1.00 MEMB H +ATOM 7935 C11 POPC 8 -24.149 9.004 20.037 1.00 1.00 MEMB C +ATOM 7936 H11A POPC 8 -24.818 9.793 20.465 1.00 1.00 MEMB H +ATOM 7937 H11B POPC 8 -23.973 8.325 20.898 1.00 1.00 MEMB H +ATOM 7938 P POPC 8 -26.253 8.618 18.521 1.00 1.00 MEMB P +ATOM 7939 O13 POPC 8 -27.029 9.007 19.723 1.00 1.00 MEMB O +ATOM 7940 O14 POPC 8 -26.741 7.524 17.655 1.00 1.00 MEMB O +ATOM 7941 O12 POPC 8 -24.754 8.278 18.960 1.00 1.00 MEMB O +ATOM 7942 O11 POPC 8 -25.962 9.886 17.621 1.00 1.00 MEMB O +ATOM 7943 C1 POPC 8 -26.261 11.212 18.056 1.00 1.00 MEMB C +ATOM 7944 HA POPC 8 -25.821 11.390 19.058 1.00 1.00 MEMB H +ATOM 7945 HB POPC 8 -27.366 11.336 18.158 1.00 1.00 MEMB H +ATOM 7946 C2 POPC 8 -25.671 12.328 17.118 1.00 1.00 MEMB C +ATOM 7947 HS POPC 8 -26.233 13.272 17.325 1.00 1.00 MEMB H +ATOM 7948 O21 POPC 8 -25.714 12.016 15.720 1.00 1.00 MEMB O +ATOM 7949 C21 POPC 8 -26.909 11.849 15.241 1.00 1.00 MEMB C +ATOM 7950 O22 POPC 8 -27.940 12.227 15.757 1.00 1.00 MEMB O +ATOM 7951 C22 POPC 8 -26.802 11.160 13.895 1.00 1.00 MEMB C +ATOM 7952 H2R POPC 8 -26.232 11.811 13.201 1.00 1.00 MEMB H +ATOM 7953 H2S POPC 8 -27.828 11.015 13.500 1.00 1.00 MEMB H +ATOM 7954 C3 POPC 8 -24.173 12.603 17.410 1.00 1.00 MEMB C +ATOM 7955 HX POPC 8 -24.062 12.737 18.501 1.00 1.00 MEMB H +ATOM 7956 HY POPC 8 -23.905 13.578 16.933 1.00 1.00 MEMB H +ATOM 7957 O31 POPC 8 -23.331 11.495 16.995 1.00 1.00 MEMB O +ATOM 7958 C31 POPC 8 -22.895 11.596 15.723 1.00 1.00 MEMB C +ATOM 7959 O32 POPC 8 -22.890 12.622 15.071 1.00 1.00 MEMB O +ATOM 7960 C32 POPC 8 -22.333 10.217 15.283 1.00 1.00 MEMB C +ATOM 7961 H2X POPC 8 -23.148 9.474 15.301 1.00 1.00 MEMB H +ATOM 7962 H2Y POPC 8 -21.575 9.924 16.034 1.00 1.00 MEMB H +ATOM 7963 C23 POPC 8 -26.098 9.807 14.079 1.00 1.00 MEMB C +ATOM 7964 H3R POPC 8 -26.629 9.208 14.856 1.00 1.00 MEMB H +ATOM 7965 H3S POPC 8 -25.068 9.969 14.462 1.00 1.00 MEMB H +ATOM 7966 C24 POPC 8 -26.035 9.030 12.771 1.00 1.00 MEMB C +ATOM 7967 H4R POPC 8 -25.409 9.606 12.052 1.00 1.00 MEMB H +ATOM 7968 H4S POPC 8 -27.051 8.944 12.325 1.00 1.00 MEMB H +ATOM 7969 C25 POPC 8 -25.428 7.640 12.974 1.00 1.00 MEMB C +ATOM 7970 H5R POPC 8 -26.100 7.041 13.631 1.00 1.00 MEMB H +ATOM 7971 H5S POPC 8 -24.442 7.733 13.478 1.00 1.00 MEMB H +ATOM 7972 C26 POPC 8 -25.207 6.942 11.634 1.00 1.00 MEMB C +ATOM 7973 H6R POPC 8 -24.360 7.418 11.097 1.00 1.00 MEMB H +ATOM 7974 H6S POPC 8 -26.107 7.103 11.035 1.00 1.00 MEMB H +ATOM 7975 C27 POPC 8 -25.040 5.430 11.736 1.00 1.00 MEMB C +ATOM 7976 H7R POPC 8 -26.031 4.977 11.959 1.00 1.00 MEMB H +ATOM 7977 H7S POPC 8 -24.377 5.208 12.602 1.00 1.00 MEMB H +ATOM 7978 C28 POPC 8 -24.459 4.764 10.464 1.00 1.00 MEMB C +ATOM 7979 H8R POPC 8 -24.719 3.686 10.563 1.00 1.00 MEMB H +ATOM 7980 H8S POPC 8 -23.354 4.841 10.535 1.00 1.00 MEMB H +ATOM 7981 C29 POPC 8 -24.945 5.233 9.109 1.00 1.00 MEMB C +ATOM 7982 H91 POPC 8 -26.036 5.187 8.982 1.00 1.00 MEMB H +ATOM 7983 C210 POPC 8 -24.210 5.633 8.048 1.00 1.00 MEMB C +ATOM 7984 H101 POPC 8 -24.736 5.870 7.110 1.00 1.00 MEMB H +ATOM 7985 C211 POPC 8 -22.710 5.730 7.915 1.00 1.00 MEMB C +ATOM 7986 H11R POPC 8 -22.378 5.292 6.944 1.00 1.00 MEMB H +ATOM 7987 H11S POPC 8 -22.175 5.177 8.718 1.00 1.00 MEMB H +ATOM 7988 C212 POPC 8 -22.259 7.200 7.921 1.00 1.00 MEMB C +ATOM 7989 H12R POPC 8 -21.148 7.220 7.835 1.00 1.00 MEMB H +ATOM 7990 H12S POPC 8 -22.519 7.687 8.887 1.00 1.00 MEMB H +ATOM 7991 C213 POPC 8 -22.862 8.017 6.768 1.00 1.00 MEMB C +ATOM 7992 H13R POPC 8 -23.799 8.504 7.115 1.00 1.00 MEMB H +ATOM 7993 H13S POPC 8 -23.146 7.332 5.937 1.00 1.00 MEMB H +ATOM 7994 C214 POPC 8 -21.879 9.064 6.223 1.00 1.00 MEMB C +ATOM 7995 H14R POPC 8 -20.904 8.562 6.033 1.00 1.00 MEMB H +ATOM 7996 H14S POPC 8 -21.714 9.849 6.992 1.00 1.00 MEMB H +ATOM 7997 C215 POPC 8 -22.352 9.660 4.891 1.00 1.00 MEMB C +ATOM 7998 H15R POPC 8 -23.286 10.229 5.046 1.00 1.00 MEMB H +ATOM 7999 H15S POPC 8 -22.607 8.793 4.245 1.00 1.00 MEMB H +ATOM 8000 C216 POPC 8 -21.331 10.576 4.187 1.00 1.00 MEMB C +ATOM 8001 H16R POPC 8 -20.669 11.073 4.926 1.00 1.00 MEMB H +ATOM 8002 H16S POPC 8 -21.878 11.373 3.628 1.00 1.00 MEMB H +ATOM 8003 C217 POPC 8 -20.490 9.844 3.145 1.00 1.00 MEMB C +ATOM 8004 H17R POPC 8 -20.045 8.929 3.598 1.00 1.00 MEMB H +ATOM 8005 H17S POPC 8 -19.651 10.495 2.807 1.00 1.00 MEMB H +ATOM 8006 C218 POPC 8 -21.330 9.465 1.936 1.00 1.00 MEMB C +ATOM 8007 H18R POPC 8 -22.133 8.756 2.233 1.00 1.00 MEMB H +ATOM 8008 H18S POPC 8 -20.683 8.987 1.176 1.00 1.00 MEMB H +ATOM 8009 H18T POPC 8 -21.818 10.339 1.457 1.00 1.00 MEMB H +ATOM 8010 C33 POPC 8 -21.650 10.130 13.896 1.00 1.00 MEMB C +ATOM 8011 H3X POPC 8 -21.139 9.147 13.807 1.00 1.00 MEMB H +ATOM 8012 H3Y POPC 8 -20.844 10.833 13.702 1.00 1.00 MEMB H +ATOM 8013 C34 POPC 8 -22.569 10.411 12.726 1.00 1.00 MEMB C +ATOM 8014 H4X POPC 8 -22.941 11.462 12.778 1.00 1.00 MEMB H +ATOM 8015 H4Y POPC 8 -23.424 9.722 12.833 1.00 1.00 MEMB H +ATOM 8016 C35 POPC 8 -21.776 10.224 11.426 1.00 1.00 MEMB C +ATOM 8017 H5X POPC 8 -21.397 9.177 11.407 1.00 1.00 MEMB H +ATOM 8018 H5Y POPC 8 -20.883 10.892 11.455 1.00 1.00 MEMB H +ATOM 8019 C36 POPC 8 -22.553 10.546 10.141 1.00 1.00 MEMB C +ATOM 8020 H6X POPC 8 -23.601 10.188 10.241 1.00 1.00 MEMB H +ATOM 8021 H6Y POPC 8 -22.072 9.988 9.307 1.00 1.00 MEMB H +ATOM 8022 C37 POPC 8 -22.545 12.051 9.805 1.00 1.00 MEMB C +ATOM 8023 H7X POPC 8 -21.490 12.411 9.819 1.00 1.00 MEMB H +ATOM 8024 H7Y POPC 8 -23.106 12.582 10.606 1.00 1.00 MEMB H +ATOM 8025 C38 POPC 8 -23.157 12.448 8.452 1.00 1.00 MEMB C +ATOM 8026 H8X POPC 8 -22.381 12.374 7.657 1.00 1.00 MEMB H +ATOM 8027 H8Y POPC 8 -23.488 13.512 8.491 1.00 1.00 MEMB H +ATOM 8028 C39 POPC 8 -24.343 11.597 8.022 1.00 1.00 MEMB C +ATOM 8029 H9X POPC 8 -25.120 11.546 8.818 1.00 1.00 MEMB H +ATOM 8030 H9Y POPC 8 -23.993 10.557 7.825 1.00 1.00 MEMB H +ATOM 8031 C310 POPC 8 -24.975 12.143 6.751 1.00 1.00 MEMB C +ATOM 8032 H10X POPC 8 -24.269 11.988 5.899 1.00 1.00 MEMB H +ATOM 8033 H10Y POPC 8 -25.200 13.226 6.797 1.00 1.00 MEMB H +ATOM 8034 C311 POPC 8 -26.237 11.383 6.459 1.00 1.00 MEMB C +ATOM 8035 H11X POPC 8 -27.064 12.029 6.107 1.00 1.00 MEMB H +ATOM 8036 H11Y POPC 8 -26.596 10.777 7.328 1.00 1.00 MEMB H +ATOM 8037 C312 POPC 8 -25.906 10.481 5.329 1.00 1.00 MEMB C +ATOM 8038 H12X POPC 8 -25.174 9.699 5.672 1.00 1.00 MEMB H +ATOM 8039 H12Y POPC 8 -25.516 10.990 4.421 1.00 1.00 MEMB H +ATOM 8040 C313 POPC 8 -27.133 9.811 4.872 1.00 1.00 MEMB C +ATOM 8041 H13X POPC 8 -27.967 10.418 4.493 1.00 1.00 MEMB H +ATOM 8042 H13Y POPC 8 -27.425 9.388 5.877 1.00 1.00 MEMB H +ATOM 8043 C314 POPC 8 -26.521 8.864 3.842 1.00 1.00 MEMB C +ATOM 8044 H14X POPC 8 -26.271 8.092 4.616 1.00 1.00 MEMB H +ATOM 8045 H14Y POPC 8 -25.559 9.190 3.506 1.00 1.00 MEMB H +ATOM 8046 C315 POPC 8 -27.133 8.493 2.389 1.00 1.00 MEMB C +ATOM 8047 H15X POPC 8 -27.914 9.121 2.034 1.00 1.00 MEMB H +ATOM 8048 H15Y POPC 8 -28.020 8.342 3.081 1.00 1.00 MEMB H +ATOM 8049 C316 POPC 8 -26.539 7.207 1.321 1.00 1.00 MEMB C +ATOM 8050 H16X POPC 8 -27.198 6.498 0.706 1.00 1.00 MEMB H +ATOM 8051 H16Y POPC 8 -26.318 6.163 1.710 1.00 1.00 MEMB H +ATOM 8052 H16Z POPC 8 -25.796 7.450 0.606 1.00 1.00 MEMB H +ATOM 8053 N POPC 9 23.455 -11.373 18.078 1.00 1.00 MEMB N +ATOM 8054 C12 POPC 9 23.682 -9.900 18.440 1.00 1.00 MEMB C +ATOM 8055 H12A POPC 9 22.788 -9.333 18.197 1.00 1.00 MEMB H +ATOM 8056 H12B POPC 9 24.467 -9.525 17.787 1.00 1.00 MEMB H +ATOM 8057 C13 POPC 9 22.499 -12.044 19.009 1.00 1.00 MEMB C +ATOM 8058 H13A POPC 9 22.397 -13.086 18.742 1.00 1.00 MEMB H +ATOM 8059 H13B POPC 9 22.871 -11.956 20.028 1.00 1.00 MEMB H +ATOM 8060 H13C POPC 9 21.516 -11.591 18.956 1.00 1.00 MEMB H +ATOM 8061 C14 POPC 9 22.868 -11.389 16.713 1.00 1.00 MEMB C +ATOM 8062 H14A POPC 9 21.906 -10.889 16.709 1.00 1.00 MEMB H +ATOM 8063 H14B POPC 9 23.487 -10.865 15.992 1.00 1.00 MEMB H +ATOM 8064 H14C POPC 9 22.720 -12.400 16.351 1.00 1.00 MEMB H +ATOM 8065 C15 POPC 9 24.732 -12.160 18.004 1.00 1.00 MEMB C +ATOM 8066 H15A POPC 9 25.595 -11.501 17.853 1.00 1.00 MEMB H +ATOM 8067 H15B POPC 9 24.714 -12.901 17.216 1.00 1.00 MEMB H +ATOM 8068 H15C POPC 9 24.962 -12.646 18.936 1.00 1.00 MEMB H +ATOM 8069 C11 POPC 9 24.114 -9.491 19.872 1.00 1.00 MEMB C +ATOM 8070 H11A POPC 9 23.276 -9.679 20.580 1.00 1.00 MEMB H +ATOM 8071 H11B POPC 9 24.309 -8.393 19.901 1.00 1.00 MEMB H +ATOM 8072 P POPC 9 26.729 -10.125 19.817 1.00 1.00 MEMB P +ATOM 8073 O13 POPC 9 27.255 -11.515 19.806 1.00 1.00 MEMB O +ATOM 8074 O14 POPC 9 27.472 -9.050 20.521 1.00 1.00 MEMB O +ATOM 8075 O12 POPC 9 25.237 -10.209 20.335 1.00 1.00 MEMB O +ATOM 8076 O11 POPC 9 26.492 -9.711 18.315 1.00 1.00 MEMB O +ATOM 8077 C1 POPC 9 27.283 -8.751 17.645 1.00 1.00 MEMB C +ATOM 8078 HA POPC 9 28.370 -9.020 17.638 1.00 1.00 MEMB H +ATOM 8079 HB POPC 9 27.185 -7.750 18.129 1.00 1.00 MEMB H +ATOM 8080 C2 POPC 9 26.701 -8.687 16.225 1.00 1.00 MEMB C +ATOM 8081 HS POPC 9 25.613 -8.470 16.307 1.00 1.00 MEMB H +ATOM 8082 O21 POPC 9 26.978 -9.918 15.510 1.00 1.00 MEMB O +ATOM 8083 C21 POPC 9 25.989 -10.283 14.692 1.00 1.00 MEMB C +ATOM 8084 O22 POPC 9 25.030 -9.596 14.387 1.00 1.00 MEMB O +ATOM 8085 C22 POPC 9 26.072 -11.767 14.360 1.00 1.00 MEMB C +ATOM 8086 H2R POPC 9 25.392 -11.977 13.511 1.00 1.00 MEMB H +ATOM 8087 H2S POPC 9 25.675 -12.290 15.253 1.00 1.00 MEMB H +ATOM 8088 C3 POPC 9 27.243 -7.520 15.465 1.00 1.00 MEMB C +ATOM 8089 HX POPC 9 28.330 -7.586 15.748 1.00 1.00 MEMB H +ATOM 8090 HY POPC 9 26.900 -6.522 15.811 1.00 1.00 MEMB H +ATOM 8091 O31 POPC 9 26.880 -7.731 14.069 1.00 1.00 MEMB O +ATOM 8092 C31 POPC 9 27.813 -7.132 13.424 1.00 1.00 MEMB C +ATOM 8093 O32 POPC 9 28.659 -6.491 13.999 1.00 1.00 MEMB O +ATOM 8094 C32 POPC 9 27.757 -7.340 11.953 1.00 1.00 MEMB C +ATOM 8095 H2X POPC 9 27.686 -8.412 11.699 1.00 1.00 MEMB H +ATOM 8096 H2Y POPC 9 28.576 -6.834 11.383 1.00 1.00 MEMB H +ATOM 8097 C23 POPC 9 27.478 -12.310 14.052 1.00 1.00 MEMB C +ATOM 8098 H3R POPC 9 27.429 -13.416 14.166 1.00 1.00 MEMB H +ATOM 8099 H3S POPC 9 28.200 -11.949 14.821 1.00 1.00 MEMB H +ATOM 8100 C24 POPC 9 27.974 -11.928 12.647 1.00 1.00 MEMB C +ATOM 8101 H4R POPC 9 28.980 -12.375 12.479 1.00 1.00 MEMB H +ATOM 8102 H4S POPC 9 28.060 -10.825 12.636 1.00 1.00 MEMB H +ATOM 8103 C25 POPC 9 27.058 -12.241 11.454 1.00 1.00 MEMB C +ATOM 8104 H5R POPC 9 26.225 -11.503 11.447 1.00 1.00 MEMB H +ATOM 8105 H5S POPC 9 26.624 -13.255 11.568 1.00 1.00 MEMB H +ATOM 8106 C26 POPC 9 27.781 -12.197 10.093 1.00 1.00 MEMB C +ATOM 8107 H6R POPC 9 27.108 -12.643 9.327 1.00 1.00 MEMB H +ATOM 8108 H6S POPC 9 28.716 -12.802 10.144 1.00 1.00 MEMB H +ATOM 8109 C27 POPC 9 28.167 -10.793 9.614 1.00 1.00 MEMB C +ATOM 8110 H7R POPC 9 29.124 -10.555 10.113 1.00 1.00 MEMB H +ATOM 8111 H7S POPC 9 27.415 -10.057 9.955 1.00 1.00 MEMB H +ATOM 8112 C28 POPC 9 28.272 -10.665 8.085 1.00 1.00 MEMB C +ATOM 8113 H8R POPC 9 28.455 -9.599 7.812 1.00 1.00 MEMB H +ATOM 8114 H8S POPC 9 27.303 -10.949 7.629 1.00 1.00 MEMB H +ATOM 8115 C29 POPC 9 29.378 -11.482 7.507 1.00 1.00 MEMB C +ATOM 8116 H91 POPC 9 30.386 -11.179 7.804 1.00 1.00 MEMB H +ATOM 8117 C210 POPC 9 29.294 -12.586 6.771 1.00 1.00 MEMB C +ATOM 8118 H101 POPC 9 30.241 -13.014 6.487 1.00 1.00 MEMB H +ATOM 8119 C211 POPC 9 28.126 -13.346 6.233 1.00 1.00 MEMB C +ATOM 8120 H11R POPC 9 27.167 -12.850 6.480 1.00 1.00 MEMB H +ATOM 8121 H11S POPC 9 28.130 -14.344 6.732 1.00 1.00 MEMB H +ATOM 8122 C212 POPC 9 28.258 -13.591 4.721 1.00 1.00 MEMB C +ATOM 8123 H12R POPC 9 29.127 -14.252 4.512 1.00 1.00 MEMB H +ATOM 8124 H12S POPC 9 28.403 -12.641 4.168 1.00 1.00 MEMB H +ATOM 8125 C213 POPC 9 27.013 -14.243 4.141 1.00 1.00 MEMB C +ATOM 8126 H13R POPC 9 26.153 -13.555 4.210 1.00 1.00 MEMB H +ATOM 8127 H13S POPC 9 26.697 -15.017 4.833 1.00 1.00 MEMB H +ATOM 8128 C214 POPC 9 27.186 -14.826 2.724 1.00 1.00 MEMB C +ATOM 8129 H14R POPC 9 26.177 -15.226 2.460 1.00 1.00 MEMB H +ATOM 8130 H14S POPC 9 27.916 -15.653 2.681 1.00 1.00 MEMB H +ATOM 8131 C215 POPC 9 27.631 -13.840 1.654 1.00 1.00 MEMB C +ATOM 8132 H15R POPC 9 27.604 -14.328 0.646 1.00 1.00 MEMB H +ATOM 8133 H15S POPC 9 28.607 -13.364 1.855 1.00 1.00 MEMB H +ATOM 8134 C216 POPC 9 26.606 -12.773 1.642 1.00 1.00 MEMB C +ATOM 8135 H16R POPC 9 26.455 -12.263 2.612 1.00 1.00 MEMB H +ATOM 8136 H16S POPC 9 25.735 -13.438 1.486 1.00 1.00 MEMB H +ATOM 8137 C217 POPC 9 26.707 -11.772 0.516 1.00 1.00 MEMB C +ATOM 8138 H17R POPC 9 25.852 -11.083 0.537 1.00 1.00 MEMB H +ATOM 8139 H17S POPC 9 26.709 -12.295 -0.462 1.00 1.00 MEMB H +ATOM 8140 C218 POPC 9 27.668 -10.645 0.697 1.00 1.00 MEMB C +ATOM 8141 H18R POPC 9 27.525 -10.259 1.733 1.00 1.00 MEMB H +ATOM 8142 H18S POPC 9 27.390 -9.813 0.009 1.00 1.00 MEMB H +ATOM 8143 H18T POPC 9 28.671 -11.033 0.482 1.00 1.00 MEMB H +ATOM 8144 C33 POPC 9 26.531 -6.694 11.503 1.00 1.00 MEMB C +ATOM 8145 H3X POPC 9 26.925 -5.661 11.280 1.00 1.00 MEMB H +ATOM 8146 H3Y POPC 9 25.788 -6.496 12.315 1.00 1.00 MEMB H +ATOM 8147 C34 POPC 9 26.019 -7.573 10.328 1.00 1.00 MEMB C +ATOM 8148 H4X POPC 9 26.777 -7.699 9.540 1.00 1.00 MEMB H +ATOM 8149 H4Y POPC 9 25.291 -7.140 9.653 1.00 1.00 MEMB H +ATOM 8150 C35 POPC 9 24.990 -8.643 10.617 1.00 1.00 MEMB C +ATOM 8151 H5X POPC 9 24.492 -8.419 11.590 1.00 1.00 MEMB H +ATOM 8152 H5Y POPC 9 25.609 -9.547 10.670 1.00 1.00 MEMB H +ATOM 8153 C36 POPC 9 23.955 -8.683 9.454 1.00 1.00 MEMB C +ATOM 8154 H6X POPC 9 24.511 -8.682 8.490 1.00 1.00 MEMB H +ATOM 8155 H6Y POPC 9 23.352 -7.739 9.436 1.00 1.00 MEMB H +ATOM 8156 C37 POPC 9 22.969 -9.824 9.529 1.00 1.00 MEMB C +ATOM 8157 H7X POPC 9 22.062 -9.527 8.954 1.00 1.00 MEMB H +ATOM 8158 H7Y POPC 9 22.691 -9.910 10.605 1.00 1.00 MEMB H +ATOM 8159 C38 POPC 9 23.504 -11.165 9.006 1.00 1.00 MEMB C +ATOM 8160 H8X POPC 9 22.633 -11.840 8.873 1.00 1.00 MEMB H +ATOM 8161 H8Y POPC 9 24.151 -11.586 9.812 1.00 1.00 MEMB H +ATOM 8162 C39 POPC 9 24.349 -11.169 7.711 1.00 1.00 MEMB C +ATOM 8163 H9X POPC 9 24.788 -12.191 7.634 1.00 1.00 MEMB H +ATOM 8164 H9Y POPC 9 25.202 -10.466 7.791 1.00 1.00 MEMB H +ATOM 8165 C310 POPC 9 23.592 -10.894 6.402 1.00 1.00 MEMB C +ATOM 8166 H10X POPC 9 23.219 -9.848 6.376 1.00 1.00 MEMB H +ATOM 8167 H10Y POPC 9 22.708 -11.569 6.357 1.00 1.00 MEMB H +ATOM 8168 C311 POPC 9 24.439 -11.180 5.146 1.00 1.00 MEMB C +ATOM 8169 H11X POPC 9 23.760 -11.199 4.269 1.00 1.00 MEMB H +ATOM 8170 H11Y POPC 9 24.904 -12.185 5.252 1.00 1.00 MEMB H +ATOM 8171 C312 POPC 9 25.592 -10.213 4.879 1.00 1.00 MEMB C +ATOM 8172 H12X POPC 9 26.309 -10.671 4.160 1.00 1.00 MEMB H +ATOM 8173 H12Y POPC 9 26.159 -10.048 5.822 1.00 1.00 MEMB H +ATOM 8174 C313 POPC 9 25.200 -8.856 4.309 1.00 1.00 MEMB C +ATOM 8175 H13X POPC 9 24.235 -8.496 4.736 1.00 1.00 MEMB H +ATOM 8176 H13Y POPC 9 25.072 -8.915 3.205 1.00 1.00 MEMB H +ATOM 8177 C314 POPC 9 26.333 -7.915 4.690 1.00 1.00 MEMB C +ATOM 8178 H14X POPC 9 27.330 -8.288 4.382 1.00 1.00 MEMB H +ATOM 8179 H14Y POPC 9 26.305 -7.788 5.804 1.00 1.00 MEMB H +ATOM 8180 C315 POPC 9 26.219 -6.548 4.108 1.00 1.00 MEMB C +ATOM 8181 H15X POPC 9 26.988 -5.950 4.650 1.00 1.00 MEMB H +ATOM 8182 H15Y POPC 9 25.168 -6.279 4.340 1.00 1.00 MEMB H +ATOM 8183 C316 POPC 9 26.357 -6.327 2.636 1.00 1.00 MEMB C +ATOM 8184 H16X POPC 9 26.619 -5.275 2.374 1.00 1.00 MEMB H +ATOM 8185 H16Y POPC 9 25.406 -6.625 2.179 1.00 1.00 MEMB H +ATOM 8186 H16Z POPC 9 27.041 -7.007 2.186 1.00 1.00 MEMB H +ATOM 8187 N POPC 10 -27.230 19.332 19.659 1.00 1.00 MEMB N +ATOM 8188 C12 POPC 10 -26.287 20.439 20.087 1.00 1.00 MEMB C +ATOM 8189 H12A POPC 10 -26.621 20.781 21.066 1.00 1.00 MEMB H +ATOM 8190 H12B POPC 10 -26.375 21.267 19.391 1.00 1.00 MEMB H +ATOM 8191 C13 POPC 10 -28.614 19.753 20.013 1.00 1.00 MEMB C +ATOM 8192 H13A POPC 10 -29.321 19.026 19.648 1.00 1.00 MEMB H +ATOM 8193 H13B POPC 10 -28.733 19.844 21.086 1.00 1.00 MEMB H +ATOM 8194 H13C POPC 10 -28.819 20.708 19.542 1.00 1.00 MEMB 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+ATOM 8211 C1 POPC 10 -24.473 21.902 16.415 1.00 1.00 MEMB C +ATOM 8212 HA POPC 10 -23.469 22.021 15.928 1.00 1.00 MEMB H +ATOM 8213 HB POPC 10 -24.665 22.851 16.970 1.00 1.00 MEMB H +ATOM 8214 C2 POPC 10 -25.583 21.641 15.387 1.00 1.00 MEMB C +ATOM 8215 HS POPC 10 -26.565 21.617 15.910 1.00 1.00 MEMB H +ATOM 8216 O21 POPC 10 -25.357 20.487 14.585 1.00 1.00 MEMB O +ATOM 8217 C21 POPC 10 -26.414 20.153 13.888 1.00 1.00 MEMB C +ATOM 8218 O22 POPC 10 -27.507 20.688 13.940 1.00 1.00 MEMB O +ATOM 8219 C22 POPC 10 -26.034 18.923 13.107 1.00 1.00 MEMB C +ATOM 8220 H2R POPC 10 -26.890 18.626 12.474 1.00 1.00 MEMB H +ATOM 8221 H2S POPC 10 -25.832 18.145 13.871 1.00 1.00 MEMB H +ATOM 8222 C3 POPC 10 -25.573 22.771 14.501 1.00 1.00 MEMB C +ATOM 8223 HX POPC 10 -25.703 23.616 15.242 1.00 1.00 MEMB H +ATOM 8224 HY POPC 10 -26.402 22.883 13.769 1.00 1.00 MEMB H +ATOM 8225 O31 POPC 10 -24.250 22.765 13.909 1.00 1.00 MEMB O +ATOM 8226 C31 POPC 10 -24.117 22.614 12.605 1.00 1.00 MEMB C +ATOM 8227 O32 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-22.245 18.243 8.103 1.00 1.00 MEMB C +ATOM 8244 H7R POPC 10 -21.664 17.529 8.732 1.00 1.00 MEMB H +ATOM 8245 H7S POPC 10 -21.800 19.250 8.265 1.00 1.00 MEMB H +ATOM 8246 C28 POPC 10 -22.024 17.821 6.639 1.00 1.00 MEMB C +ATOM 8247 H8R POPC 10 -20.919 17.748 6.522 1.00 1.00 MEMB H +ATOM 8248 H8S POPC 10 -22.349 18.636 5.954 1.00 1.00 MEMB H +ATOM 8249 C29 POPC 10 -22.627 16.480 6.299 1.00 1.00 MEMB C +ATOM 8250 H91 POPC 10 -22.481 15.698 7.058 1.00 1.00 MEMB H +ATOM 8251 C210 POPC 10 -23.315 16.186 5.185 1.00 1.00 MEMB C +ATOM 8252 H101 POPC 10 -23.673 15.158 5.013 1.00 1.00 MEMB H +ATOM 8253 C211 POPC 10 -23.597 17.162 4.082 1.00 1.00 MEMB C +ATOM 8254 H11R POPC 10 -22.788 17.923 3.987 1.00 1.00 MEMB H +ATOM 8255 H11S POPC 10 -24.547 17.711 4.272 1.00 1.00 MEMB H +ATOM 8256 C212 POPC 10 -23.733 16.447 2.745 1.00 1.00 MEMB C +ATOM 8257 H12R POPC 10 -24.605 15.755 2.750 1.00 1.00 MEMB H +ATOM 8258 H12S POPC 10 -22.821 15.864 2.481 1.00 1.00 MEMB H +ATOM 8259 C213 POPC 10 -23.952 17.464 1.660 1.00 1.00 MEMB C +ATOM 8260 H13R POPC 10 -23.180 18.269 1.682 1.00 1.00 MEMB H +ATOM 8261 H13S POPC 10 -24.922 17.983 1.801 1.00 1.00 MEMB H +ATOM 8262 C214 POPC 10 -23.917 16.800 0.304 1.00 1.00 MEMB C +ATOM 8263 H14R POPC 10 -22.990 16.280 0.007 1.00 1.00 MEMB H +ATOM 8264 H14S POPC 10 -23.993 17.758 -0.235 1.00 1.00 MEMB H +ATOM 8265 C215 POPC 10 -25.179 16.101 -0.129 1.00 1.00 MEMB C +ATOM 8266 H15R POPC 10 -25.581 15.387 0.612 1.00 1.00 MEMB H +ATOM 8267 H15S POPC 10 -24.986 15.522 -1.067 1.00 1.00 MEMB H +ATOM 8268 C216 POPC 10 -26.101 17.279 -0.304 1.00 1.00 MEMB C +ATOM 8269 H16R POPC 10 -25.837 18.008 -0.997 1.00 1.00 MEMB H +ATOM 8270 H16S POPC 10 -26.357 17.938 0.546 1.00 1.00 MEMB H +ATOM 8271 C217 POPC 10 -26.964 17.346 -1.440 1.00 1.00 MEMB C +ATOM 8272 H17R POPC 10 -27.520 17.072 -0.495 1.00 1.00 MEMB H +ATOM 8273 H17S POPC 10 -26.933 16.620 -2.319 1.00 1.00 MEMB H +ATOM 8274 C218 POPC 10 -28.060 18.188 -1.437 1.00 1.00 MEMB C +ATOM 8275 H18R POPC 10 -28.988 17.564 -1.449 1.00 1.00 MEMB H +ATOM 8276 H18S POPC 10 -27.946 18.614 -2.357 1.00 1.00 MEMB H +ATOM 8277 H18T POPC 10 -28.098 18.913 -0.622 1.00 1.00 MEMB H +ATOM 8278 C33 POPC 10 -22.240 22.277 10.909 1.00 1.00 MEMB C +ATOM 8279 H3X POPC 10 -22.632 21.272 10.770 1.00 1.00 MEMB H +ATOM 8280 H3Y POPC 10 -21.123 22.206 10.896 1.00 1.00 MEMB H +ATOM 8281 C34 POPC 10 -22.731 23.199 9.779 1.00 1.00 MEMB C +ATOM 8282 H4X POPC 10 -22.490 24.238 9.944 1.00 1.00 MEMB H +ATOM 8283 H4Y POPC 10 -23.818 23.371 9.779 1.00 1.00 MEMB H +ATOM 8284 C35 POPC 10 -22.183 22.756 8.421 1.00 1.00 MEMB C +ATOM 8285 H5X POPC 10 -21.176 22.298 8.552 1.00 1.00 MEMB H +ATOM 8286 H5Y POPC 10 -22.055 23.603 7.712 1.00 1.00 MEMB H +ATOM 8287 C36 POPC 10 -23.183 21.812 7.787 1.00 1.00 MEMB C +ATOM 8288 H6X POPC 10 -23.584 21.151 8.588 1.00 1.00 MEMB H +ATOM 8289 H6Y POPC 10 -22.666 21.184 7.032 1.00 1.00 MEMB H +ATOM 8290 C37 POPC 10 -24.334 22.598 7.145 1.00 1.00 MEMB C +ATOM 8291 H7X POPC 10 -23.952 23.122 6.246 1.00 1.00 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-2.193 13.359 1.00 1.00 MEMB H +ATOM 8374 C26 POPC 11 23.764 -2.721 13.938 1.00 1.00 MEMB C +ATOM 8375 H6R POPC 11 23.461 -2.753 15.008 1.00 1.00 MEMB H +ATOM 8376 H6S POPC 11 24.787 -2.276 13.903 1.00 1.00 MEMB H +ATOM 8377 C27 POPC 11 23.896 -4.129 13.360 1.00 1.00 MEMB C +ATOM 8378 H7R POPC 11 23.058 -4.786 13.691 1.00 1.00 MEMB H +ATOM 8379 H7S POPC 11 24.826 -4.562 13.793 1.00 1.00 MEMB H +ATOM 8380 C28 POPC 11 23.938 -3.944 11.848 1.00 1.00 MEMB C +ATOM 8381 H8R POPC 11 24.536 -3.043 11.609 1.00 1.00 MEMB H +ATOM 8382 H8S POPC 11 22.859 -3.808 11.532 1.00 1.00 MEMB H +ATOM 8383 C29 POPC 11 24.226 -5.024 10.937 1.00 1.00 MEMB C +ATOM 8384 H91 POPC 11 23.999 -6.043 11.354 1.00 1.00 MEMB H +ATOM 8385 C210 POPC 11 25.171 -4.864 9.933 1.00 1.00 MEMB C +ATOM 8386 H101 POPC 11 25.808 -5.537 9.514 1.00 1.00 MEMB H +ATOM 8387 C211 POPC 11 25.805 -3.677 9.313 1.00 1.00 MEMB C +ATOM 8388 H11R POPC 11 26.916 -3.980 9.266 1.00 1.00 MEMB H +ATOM 8389 H11S POPC 11 25.826 -2.731 9.851 1.00 1.00 MEMB H +ATOM 8390 C212 POPC 11 25.310 -4.044 7.916 1.00 1.00 MEMB C +ATOM 8391 H12R POPC 11 24.325 -3.561 7.786 1.00 1.00 MEMB H +ATOM 8392 H12S POPC 11 25.118 -5.142 7.655 1.00 1.00 MEMB H +ATOM 8393 C213 POPC 11 26.316 -3.784 6.807 1.00 1.00 MEMB C +ATOM 8394 H13R POPC 11 27.152 -4.532 6.893 1.00 1.00 MEMB H +ATOM 8395 H13S POPC 11 26.728 -2.769 6.839 1.00 1.00 MEMB H +ATOM 8396 C214 POPC 11 25.678 -4.090 5.468 1.00 1.00 MEMB C +ATOM 8397 H14R POPC 11 25.258 -5.090 5.692 1.00 1.00 MEMB H +ATOM 8398 H14S POPC 11 26.449 -4.059 4.666 1.00 1.00 MEMB H +ATOM 8399 C215 POPC 11 24.506 -3.283 5.004 1.00 1.00 MEMB C +ATOM 8400 H15R POPC 11 24.854 -2.239 5.107 1.00 1.00 MEMB H +ATOM 8401 H15S POPC 11 23.625 -3.502 5.653 1.00 1.00 MEMB H +ATOM 8402 C216 POPC 11 24.082 -3.419 3.542 1.00 1.00 MEMB C +ATOM 8403 H16R POPC 11 24.908 -3.199 2.832 1.00 1.00 MEMB H +ATOM 8404 H16S POPC 11 23.345 -2.591 3.396 1.00 1.00 MEMB H +ATOM 8405 C217 POPC 11 23.349 -4.724 3.234 1.00 1.00 MEMB C +ATOM 8406 H17R POPC 11 22.627 -4.982 4.034 1.00 1.00 MEMB H +ATOM 8407 H17S POPC 11 23.997 -5.575 3.028 1.00 1.00 MEMB H +ATOM 8408 C218 POPC 11 22.514 -4.527 2.044 1.00 1.00 MEMB C +ATOM 8409 H18R POPC 11 21.698 -5.250 1.828 1.00 1.00 MEMB H +ATOM 8410 H18S POPC 11 23.042 -4.342 1.110 1.00 1.00 MEMB H +ATOM 8411 H18T POPC 11 22.189 -3.527 2.150 1.00 1.00 MEMB H +ATOM 8412 C33 POPC 11 29.599 -4.117 13.411 1.00 1.00 MEMB C +ATOM 8413 H3X POPC 11 29.622 -5.084 12.886 1.00 1.00 MEMB H +ATOM 8414 H3Y POPC 11 30.613 -4.125 13.849 1.00 1.00 MEMB H +ATOM 8415 C34 POPC 11 29.354 -3.377 12.117 1.00 1.00 MEMB C +ATOM 8416 H4X POPC 11 29.407 -2.301 12.356 1.00 1.00 MEMB H +ATOM 8417 H4Y POPC 11 28.338 -3.617 11.714 1.00 1.00 MEMB H +ATOM 8418 C35 POPC 11 30.417 -3.829 11.111 1.00 1.00 MEMB C +ATOM 8419 H5X POPC 11 30.386 -4.927 10.919 1.00 1.00 MEMB H +ATOM 8420 H5Y POPC 11 31.394 -3.607 11.596 1.00 1.00 MEMB H +ATOM 8421 C36 POPC 11 30.334 -3.083 9.794 1.00 1.00 MEMB C +ATOM 8422 H6X POPC 11 29.374 -3.283 9.271 1.00 1.00 MEMB H +ATOM 8423 H6Y POPC 11 31.174 -3.428 9.148 1.00 1.00 MEMB H +ATOM 8424 C37 POPC 11 30.453 -1.585 10.032 1.00 1.00 MEMB C +ATOM 8425 H7X POPC 11 31.379 -1.442 10.623 1.00 1.00 MEMB H +ATOM 8426 H7Y POPC 11 29.621 -1.189 10.645 1.00 1.00 MEMB H +ATOM 8427 C38 POPC 11 30.493 -0.813 8.722 1.00 1.00 MEMB C +ATOM 8428 H8X POPC 11 31.034 -1.423 7.962 1.00 1.00 MEMB H +ATOM 8429 H8Y POPC 11 31.024 0.151 8.880 1.00 1.00 MEMB H +ATOM 8430 C39 POPC 11 29.126 -0.391 8.217 1.00 1.00 MEMB C +ATOM 8431 H9X POPC 11 28.812 0.508 8.799 1.00 1.00 MEMB H +ATOM 8432 H9Y POPC 11 28.424 -1.221 8.436 1.00 1.00 MEMB H +ATOM 8433 C310 POPC 11 29.152 -0.078 6.718 1.00 1.00 MEMB C +ATOM 8434 H10X POPC 11 29.286 -1.027 6.154 1.00 1.00 MEMB H +ATOM 8435 H10Y POPC 11 30.013 0.592 6.494 1.00 1.00 MEMB H +ATOM 8436 C311 POPC 11 27.927 0.676 6.226 1.00 1.00 MEMB C +ATOM 8437 H11X POPC 11 28.025 0.944 5.151 1.00 1.00 MEMB H +ATOM 8438 H11Y POPC 11 27.849 1.624 6.808 1.00 1.00 MEMB H +ATOM 8439 C312 POPC 11 26.604 -0.045 6.367 1.00 1.00 MEMB C +ATOM 8440 H12X POPC 11 26.516 -0.496 7.383 1.00 1.00 MEMB H +ATOM 8441 H12Y POPC 11 26.521 -0.882 5.638 1.00 1.00 MEMB H +ATOM 8442 C313 POPC 11 25.534 1.042 6.235 1.00 1.00 MEMB C +ATOM 8443 H13X POPC 11 25.674 1.820 7.004 1.00 1.00 MEMB H +ATOM 8444 H13Y POPC 11 24.607 0.689 6.634 1.00 1.00 MEMB H +ATOM 8445 C314 POPC 11 25.226 1.612 4.840 1.00 1.00 MEMB C +ATOM 8446 H14X POPC 11 25.816 2.536 4.673 1.00 1.00 MEMB H +ATOM 8447 H14Y POPC 11 24.150 1.925 4.842 1.00 1.00 MEMB H +ATOM 8448 C315 POPC 11 25.415 0.679 3.637 1.00 1.00 MEMB C +ATOM 8449 H15X POPC 11 24.780 -0.236 3.669 1.00 1.00 MEMB H +ATOM 8450 H15Y POPC 11 26.472 0.361 3.524 1.00 1.00 MEMB H +ATOM 8451 C316 POPC 11 25.014 1.437 2.407 1.00 1.00 MEMB C +ATOM 8452 H16X POPC 11 24.752 0.724 1.593 1.00 1.00 MEMB H +ATOM 8453 H16Y POPC 11 25.813 2.137 2.091 1.00 1.00 MEMB H +ATOM 8454 H16Z POPC 11 24.129 2.060 2.650 1.00 1.00 MEMB H +ATOM 8455 N POPC 12 -26.936 0.168 21.058 1.00 1.00 MEMB N +ATOM 8456 C12 POPC 12 -26.716 1.223 20.005 1.00 1.00 MEMB C +ATOM 8457 H12A POPC 12 -25.690 1.126 19.640 1.00 1.00 MEMB H +ATOM 8458 H12B POPC 12 -26.795 2.189 20.489 1.00 1.00 MEMB H +ATOM 8459 C13 POPC 12 -28.345 0.205 21.565 1.00 1.00 MEMB C +ATOM 8460 H13A POPC 12 -28.710 1.227 21.621 1.00 1.00 MEMB H +ATOM 8461 H13B POPC 12 -29.006 -0.356 20.928 1.00 1.00 MEMB H +ATOM 8462 H13C POPC 12 -28.400 -0.218 22.563 1.00 1.00 MEMB H +ATOM 8463 C14 POPC 12 -26.651 -1.195 20.507 1.00 1.00 MEMB C +ATOM 8464 H14A POPC 12 -26.781 -1.976 21.243 1.00 1.00 MEMB H +ATOM 8465 H14B POPC 12 -27.294 -1.392 19.653 1.00 1.00 MEMB H +ATOM 8466 H14C POPC 12 -25.639 -1.256 20.136 1.00 1.00 MEMB H +ATOM 8467 C15 POPC 12 -26.002 0.492 22.174 1.00 1.00 MEMB C +ATOM 8468 H15A POPC 12 -26.064 -0.259 22.938 1.00 1.00 MEMB H +ATOM 8469 H15B POPC 12 -26.293 1.439 22.628 1.00 1.00 MEMB H +ATOM 8470 H15C POPC 12 -24.967 0.561 21.880 1.00 1.00 MEMB H +ATOM 8471 C11 POPC 12 -27.632 1.248 18.757 1.00 1.00 MEMB C +ATOM 8472 H11A POPC 12 -27.364 2.182 18.198 1.00 1.00 MEMB H +ATOM 8473 H11B POPC 12 -28.695 1.350 19.035 1.00 1.00 MEMB H +ATOM 8474 P POPC 12 -26.301 0.136 16.914 1.00 1.00 MEMB P +ATOM 8475 O13 POPC 12 -25.151 0.512 17.763 1.00 1.00 MEMB O +ATOM 8476 O14 POPC 12 -26.609 1.049 15.796 1.00 1.00 MEMB O +ATOM 8477 O12 POPC 12 -27.502 0.082 17.943 1.00 1.00 MEMB O +ATOM 8478 O11 POPC 12 -26.207 -1.348 16.413 1.00 1.00 MEMB O +ATOM 8479 C1 POPC 12 -26.939 -2.425 16.997 1.00 1.00 MEMB C +ATOM 8480 HA POPC 12 -27.727 -2.172 17.736 1.00 1.00 MEMB H +ATOM 8481 HB POPC 12 -26.283 -3.152 17.455 1.00 1.00 MEMB H +ATOM 8482 C2 POPC 12 -27.481 -3.344 15.962 1.00 1.00 MEMB C +ATOM 8483 HS POPC 12 -27.425 -4.403 16.360 1.00 1.00 MEMB H +ATOM 8484 O21 POPC 12 -26.809 -3.200 14.737 1.00 1.00 MEMB O +ATOM 8485 C21 POPC 12 -25.669 -3.723 14.784 1.00 1.00 MEMB C +ATOM 8486 O22 POPC 12 -25.441 -4.774 15.377 1.00 1.00 MEMB O +ATOM 8487 C22 POPC 12 -24.759 -2.968 13.803 1.00 1.00 MEMB C +ATOM 8488 H2R POPC 12 -23.910 -3.612 13.514 1.00 1.00 MEMB H +ATOM 8489 H2S POPC 12 -24.357 -2.060 14.283 1.00 1.00 MEMB H +ATOM 8490 C3 POPC 12 -28.890 -3.004 15.684 1.00 1.00 MEMB C +ATOM 8491 HX POPC 12 -29.530 -3.173 16.579 1.00 1.00 MEMB H +ATOM 8492 HY POPC 12 -28.897 -3.801 14.959 1.00 1.00 MEMB H +ATOM 8493 O31 POPC 12 -29.134 -1.753 15.044 1.00 1.00 MEMB O +ATOM 8494 C31 POPC 12 -29.015 -1.654 13.726 1.00 1.00 MEMB C +ATOM 8495 O32 POPC 12 -28.792 -2.507 12.900 1.00 1.00 MEMB O +ATOM 8496 C32 POPC 12 -29.156 -0.269 13.278 1.00 1.00 MEMB C +ATOM 8497 H2X POPC 12 -28.141 -0.098 12.850 1.00 1.00 MEMB H +ATOM 8498 H2Y POPC 12 -29.356 0.382 14.151 1.00 1.00 MEMB H +ATOM 8499 C23 POPC 12 -25.584 -2.540 12.582 1.00 1.00 MEMB C +ATOM 8500 H3R POPC 12 -25.060 -1.722 12.058 1.00 1.00 MEMB H +ATOM 8501 H3S POPC 12 -26.569 -2.133 12.868 1.00 1.00 MEMB H +ATOM 8502 C24 POPC 12 -25.845 -3.665 11.610 1.00 1.00 MEMB C +ATOM 8503 H4R POPC 12 -26.386 -4.531 12.050 1.00 1.00 MEMB H +ATOM 8504 H4S POPC 12 -24.916 -3.948 11.095 1.00 1.00 MEMB H +ATOM 8505 C25 POPC 12 -26.747 -3.291 10.505 1.00 1.00 MEMB C +ATOM 8506 H5R POPC 12 -26.660 -2.215 10.280 1.00 1.00 MEMB H +ATOM 8507 H5S POPC 12 -27.785 -3.493 10.878 1.00 1.00 MEMB H +ATOM 8508 C26 POPC 12 -26.336 -4.117 9.299 1.00 1.00 MEMB C +ATOM 8509 H6R POPC 12 -26.141 -5.195 9.557 1.00 1.00 MEMB H +ATOM 8510 H6S POPC 12 -25.507 -3.700 8.700 1.00 1.00 MEMB H +ATOM 8511 C27 POPC 12 -27.499 -4.127 8.410 1.00 1.00 MEMB C +ATOM 8512 H7R POPC 12 -28.292 -4.308 9.187 1.00 1.00 MEMB H +ATOM 8513 H7S POPC 12 -27.373 -5.047 7.801 1.00 1.00 MEMB H +ATOM 8514 C28 POPC 12 -27.718 -2.854 7.556 1.00 1.00 MEMB C +ATOM 8515 H8R POPC 12 -27.470 -1.979 8.176 1.00 1.00 MEMB H +ATOM 8516 H8S POPC 12 -28.766 -2.597 7.353 1.00 1.00 MEMB H +ATOM 8517 C29 POPC 12 -27.047 -2.808 6.207 1.00 1.00 MEMB C +ATOM 8518 H91 POPC 12 -26.076 -2.343 6.213 1.00 1.00 MEMB H +ATOM 8519 C210 POPC 12 -27.530 -3.266 5.041 1.00 1.00 MEMB C +ATOM 8520 H101 POPC 12 -26.951 -3.485 4.133 1.00 1.00 MEMB H +ATOM 8521 C211 POPC 12 -28.802 -3.910 4.965 1.00 1.00 MEMB C +ATOM 8522 H11R POPC 12 -29.192 -4.029 5.927 1.00 1.00 MEMB H +ATOM 8523 H11S POPC 12 -28.254 -4.853 4.844 1.00 1.00 MEMB H +ATOM 8524 C212 POPC 12 -30.122 -3.653 4.216 1.00 1.00 MEMB C +ATOM 8525 H12R POPC 12 -30.638 -2.868 4.795 1.00 1.00 MEMB H +ATOM 8526 H12S POPC 12 -31.013 -4.326 4.211 1.00 1.00 MEMB H +ATOM 8527 C213 POPC 12 -29.903 -3.816 2.749 1.00 1.00 MEMB C +ATOM 8528 H13R POPC 12 -29.863 -4.865 2.497 1.00 1.00 MEMB H +ATOM 8529 H13S POPC 12 -28.939 -3.350 2.473 1.00 1.00 MEMB H +ATOM 8530 C214 POPC 12 -31.052 -3.198 2.081 1.00 1.00 MEMB C +ATOM 8531 H14R POPC 12 -32.025 -3.711 2.258 1.00 1.00 MEMB H +ATOM 8532 H14S POPC 12 -30.910 -3.278 0.981 1.00 1.00 MEMB H +ATOM 8533 C215 POPC 12 -30.851 -1.818 2.699 1.00 1.00 MEMB C +ATOM 8534 H15R POPC 12 -29.772 -1.555 2.804 1.00 1.00 MEMB H +ATOM 8535 H15S POPC 12 -31.364 -1.573 3.653 1.00 1.00 MEMB H +ATOM 8536 C216 POPC 12 -31.252 -0.939 1.686 1.00 1.00 MEMB C +ATOM 8537 H16R POPC 12 -32.278 -1.219 1.460 1.00 1.00 MEMB H +ATOM 8538 H16S POPC 12 -30.655 -1.256 0.806 1.00 1.00 MEMB H +ATOM 8539 C217 POPC 12 -30.986 0.482 1.908 1.00 1.00 MEMB C +ATOM 8540 H17R POPC 12 -29.932 0.679 1.617 1.00 1.00 MEMB H +ATOM 8541 H17S POPC 12 -31.273 0.897 2.901 1.00 1.00 MEMB H +ATOM 8542 C218 POPC 12 -31.773 1.186 0.933 1.00 1.00 MEMB C +ATOM 8543 H18R POPC 12 -32.853 0.920 0.983 1.00 1.00 MEMB H +ATOM 8544 H18S POPC 12 -31.527 0.998 -0.127 1.00 1.00 MEMB H +ATOM 8545 H18T POPC 12 -31.513 2.232 1.142 1.00 1.00 MEMB H +ATOM 8546 C33 POPC 12 -30.244 -0.223 12.187 1.00 1.00 MEMB C +ATOM 8547 H3X POPC 12 -31.199 -0.618 12.591 1.00 1.00 MEMB H +ATOM 8548 H3Y POPC 12 -29.970 -0.831 11.293 1.00 1.00 MEMB H +ATOM 8549 C34 POPC 12 -30.495 1.200 11.755 1.00 1.00 MEMB C +ATOM 8550 H4X POPC 12 -30.906 1.733 12.648 1.00 1.00 MEMB H +ATOM 8551 H4Y POPC 12 -31.242 1.243 10.935 1.00 1.00 MEMB H +ATOM 8552 C35 POPC 12 -29.224 1.916 11.311 1.00 1.00 MEMB C +ATOM 8553 H5X POPC 12 -28.458 1.908 12.121 1.00 1.00 MEMB H +ATOM 8554 H5Y POPC 12 -29.591 2.939 11.115 1.00 1.00 MEMB H +ATOM 8555 C36 POPC 12 -28.579 1.476 10.019 1.00 1.00 MEMB C +ATOM 8556 H6X POPC 12 -29.371 1.552 9.239 1.00 1.00 MEMB H +ATOM 8557 H6Y POPC 12 -28.245 0.420 10.100 1.00 1.00 MEMB H +ATOM 8558 C37 POPC 12 -27.400 2.353 9.559 1.00 1.00 MEMB C +ATOM 8559 H7X POPC 12 -26.495 2.140 10.173 1.00 1.00 MEMB H +ATOM 8560 H7Y POPC 12 -27.626 3.436 9.659 1.00 1.00 MEMB H +ATOM 8561 C38 POPC 12 -27.187 1.991 8.088 1.00 1.00 MEMB C +ATOM 8562 H8X POPC 12 -28.157 2.119 7.554 1.00 1.00 MEMB H +ATOM 8563 H8Y POPC 12 -26.946 0.904 8.095 1.00 1.00 MEMB H +ATOM 8564 C39 POPC 12 -26.153 2.771 7.278 1.00 1.00 MEMB C +ATOM 8565 H9X POPC 12 -25.179 2.782 7.823 1.00 1.00 MEMB H +ATOM 8566 H9Y POPC 12 -26.491 3.816 7.117 1.00 1.00 MEMB H +ATOM 8567 C310 POPC 12 -25.972 2.165 5.881 1.00 1.00 MEMB C +ATOM 8568 H10X POPC 12 -25.136 2.712 5.377 1.00 1.00 MEMB H +ATOM 8569 H10Y POPC 12 -26.879 2.219 5.252 1.00 1.00 MEMB H +ATOM 8570 C311 POPC 12 -25.649 0.690 5.955 1.00 1.00 MEMB C +ATOM 8571 H11X POPC 12 -26.424 -0.018 6.284 1.00 1.00 MEMB H +ATOM 8572 H11Y POPC 12 -24.984 0.726 6.852 1.00 1.00 MEMB H +ATOM 8573 C312 POPC 12 -25.047 0.207 4.623 1.00 1.00 MEMB C +ATOM 8574 H12X POPC 12 -24.456 -0.731 4.816 1.00 1.00 MEMB H +ATOM 8575 H12Y POPC 12 -24.396 0.989 4.153 1.00 1.00 MEMB H +ATOM 8576 C313 POPC 12 -25.921 -0.301 3.560 1.00 1.00 MEMB C +ATOM 8577 H13X POPC 12 -26.703 0.448 3.353 1.00 1.00 MEMB H +ATOM 8578 H13Y POPC 12 -26.332 -1.232 4.009 1.00 1.00 MEMB H +ATOM 8579 C314 POPC 12 -25.049 -0.648 2.353 1.00 1.00 MEMB C +ATOM 8580 H14X POPC 12 -24.036 -0.975 2.697 1.00 1.00 MEMB H +ATOM 8581 H14Y POPC 12 -24.870 0.243 1.712 1.00 1.00 MEMB H +ATOM 8582 C315 POPC 12 -25.715 -1.787 1.600 1.00 1.00 MEMB C +ATOM 8583 H15X POPC 12 -25.851 -2.622 2.328 1.00 1.00 MEMB H +ATOM 8584 H15Y POPC 12 -25.059 -2.148 0.787 1.00 1.00 MEMB H +ATOM 8585 C316 POPC 12 -27.072 -1.407 1.021 1.00 1.00 MEMB C +ATOM 8586 H16X POPC 12 -26.959 -0.647 0.224 1.00 1.00 MEMB H +ATOM 8587 H16Y POPC 12 -27.735 -0.990 1.807 1.00 1.00 MEMB H +ATOM 8588 H16Z POPC 12 -27.556 -2.306 0.589 1.00 1.00 MEMB H +ATOM 8589 N POPC 13 -1.087 -27.431 20.745 1.00 1.00 MEMB N +ATOM 8590 C12 POPC 13 -0.736 -28.657 19.897 1.00 1.00 MEMB C +ATOM 8591 H12A POPC 13 -1.545 -28.870 19.215 1.00 1.00 MEMB H +ATOM 8592 H12B POPC 13 -0.672 -29.508 20.554 1.00 1.00 MEMB H +ATOM 8593 C13 POPC 13 0.085 -27.036 21.580 1.00 1.00 MEMB C +ATOM 8594 H13A POPC 13 0.989 -27.103 20.974 1.00 1.00 MEMB H +ATOM 8595 H13B POPC 13 -0.000 -26.008 21.907 1.00 1.00 MEMB H +ATOM 8596 H13C POPC 13 0.189 -27.680 22.435 1.00 1.00 MEMB H +ATOM 8597 C14 POPC 13 -1.435 -26.282 19.838 1.00 1.00 MEMB C +ATOM 8598 H14A POPC 13 -0.527 -25.938 19.335 1.00 1.00 MEMB H +ATOM 8599 H14B POPC 13 -2.074 -26.617 19.032 1.00 1.00 MEMB H +ATOM 8600 H14C POPC 13 -1.893 -25.453 20.363 1.00 1.00 MEMB H +ATOM 8601 C15 POPC 13 -2.241 -27.745 21.620 1.00 1.00 MEMB C +ATOM 8602 H15A POPC 13 -2.053 -28.682 22.138 1.00 1.00 MEMB H +ATOM 8603 H15B POPC 13 -3.136 -27.876 21.039 1.00 1.00 MEMB H +ATOM 8604 H15C POPC 13 -2.442 -26.965 22.340 1.00 1.00 MEMB H +ATOM 8605 C11 POPC 13 0.597 -28.732 19.094 1.00 1.00 MEMB C +ATOM 8606 H11A POPC 13 0.576 -29.697 18.520 1.00 1.00 MEMB H +ATOM 8607 H11B POPC 13 1.426 -28.807 19.829 1.00 1.00 MEMB H +ATOM 8608 P POPC 13 1.950 -27.786 17.105 1.00 1.00 MEMB P +ATOM 8609 O13 POPC 13 2.566 -26.515 16.787 1.00 1.00 MEMB O +ATOM 8610 O14 POPC 13 1.401 -28.508 15.950 1.00 1.00 MEMB O +ATOM 8611 O12 POPC 13 0.810 -27.616 18.232 1.00 1.00 MEMB O +ATOM 8612 O11 POPC 13 3.053 -28.655 17.834 1.00 1.00 MEMB O +ATOM 8613 C1 POPC 13 4.087 -28.154 18.690 1.00 1.00 MEMB C +ATOM 8614 HA POPC 13 3.807 -28.357 19.746 1.00 1.00 MEMB H +ATOM 8615 HB POPC 13 4.248 -27.055 18.594 1.00 1.00 MEMB H +ATOM 8616 C2 POPC 13 5.431 -28.870 18.362 1.00 1.00 MEMB C +ATOM 8617 HS POPC 13 6.289 -28.349 18.852 1.00 1.00 MEMB H +ATOM 8618 O21 POPC 13 5.612 -28.966 16.956 1.00 1.00 MEMB O +ATOM 8619 C21 POPC 13 5.765 -27.800 16.378 1.00 1.00 MEMB C +ATOM 8620 O22 POPC 13 6.587 -26.971 16.749 1.00 1.00 MEMB O +ATOM 8621 C22 POPC 13 4.970 -27.870 15.054 1.00 1.00 MEMB C +ATOM 8622 H2R POPC 13 3.990 -28.310 15.181 1.00 1.00 MEMB H +ATOM 8623 H2S POPC 13 5.604 -28.486 14.385 1.00 1.00 MEMB H +ATOM 8624 C3 POPC 13 5.408 -30.308 18.891 1.00 1.00 MEMB C +ATOM 8625 HX POPC 13 5.238 -30.180 19.972 1.00 1.00 MEMB H +ATOM 8626 HY POPC 13 6.381 -30.825 18.715 1.00 1.00 MEMB H +ATOM 8627 O31 POPC 13 4.285 -31.049 18.398 1.00 1.00 MEMB O +ATOM 8628 C31 POPC 13 4.508 -31.717 17.298 1.00 1.00 MEMB C +ATOM 8629 O32 POPC 13 5.596 -32.095 16.896 1.00 1.00 MEMB O +ATOM 8630 C32 POPC 13 3.213 -31.968 16.576 1.00 1.00 MEMB C +ATOM 8631 H2X POPC 13 2.339 -31.769 17.226 1.00 1.00 MEMB H +ATOM 8632 H2Y POPC 13 3.186 -33.065 16.359 1.00 1.00 MEMB H +ATOM 8633 C23 POPC 13 4.581 -26.557 14.384 1.00 1.00 MEMB C +ATOM 8634 H3R POPC 13 5.377 -25.959 14.854 1.00 1.00 MEMB H +ATOM 8635 H3S POPC 13 3.867 -25.853 14.840 1.00 1.00 MEMB H +ATOM 8636 C24 POPC 13 4.356 -26.676 12.804 1.00 1.00 MEMB C +ATOM 8637 H4R POPC 13 4.302 -25.689 12.295 1.00 1.00 MEMB H +ATOM 8638 H4S POPC 13 3.331 -27.080 12.716 1.00 1.00 MEMB H +ATOM 8639 C25 POPC 13 5.259 -27.527 11.833 1.00 1.00 MEMB C +ATOM 8640 H5R POPC 13 5.151 -28.577 12.155 1.00 1.00 MEMB H +ATOM 8641 H5S POPC 13 6.352 -27.333 11.801 1.00 1.00 MEMB H +ATOM 8642 C26 POPC 13 4.879 -27.325 10.342 1.00 1.00 MEMB C +ATOM 8643 H6R POPC 13 5.045 -26.259 10.054 1.00 1.00 MEMB H +ATOM 8644 H6S POPC 13 3.796 -27.523 10.218 1.00 1.00 MEMB H +ATOM 8645 C27 POPC 13 5.687 -28.199 9.356 1.00 1.00 MEMB C +ATOM 8646 H7R POPC 13 6.774 -27.992 9.488 1.00 1.00 MEMB H +ATOM 8647 H7S POPC 13 5.427 -27.906 8.312 1.00 1.00 MEMB H +ATOM 8648 C28 POPC 13 5.422 -29.705 9.519 1.00 1.00 MEMB C +ATOM 8649 H8R POPC 13 5.701 -30.005 10.554 1.00 1.00 MEMB H +ATOM 8650 H8S POPC 13 6.092 -30.262 8.827 1.00 1.00 MEMB H +ATOM 8651 C29 POPC 13 3.957 -29.977 9.268 1.00 1.00 MEMB C +ATOM 8652 H91 POPC 13 3.316 -29.710 10.123 1.00 1.00 MEMB H +ATOM 8653 C210 POPC 13 3.363 -30.499 8.179 1.00 1.00 MEMB C +ATOM 8654 H101 POPC 13 2.267 -30.608 8.204 1.00 1.00 MEMB H +ATOM 8655 C211 POPC 13 4.009 -30.966 6.895 1.00 1.00 MEMB C +ATOM 8656 H11R POPC 13 3.430 -31.832 6.494 1.00 1.00 MEMB H +ATOM 8657 H11S POPC 13 5.039 -31.343 7.082 1.00 1.00 MEMB H +ATOM 8658 C212 POPC 13 4.126 -29.925 5.770 1.00 1.00 MEMB C +ATOM 8659 H12R POPC 13 4.825 -29.127 6.107 1.00 1.00 MEMB H +ATOM 8660 H12S POPC 13 3.132 -29.470 5.575 1.00 1.00 MEMB H +ATOM 8661 C213 POPC 13 4.655 -30.551 4.473 1.00 1.00 MEMB C +ATOM 8662 H13R POPC 13 4.008 -31.405 4.173 1.00 1.00 MEMB H +ATOM 8663 H13S POPC 13 5.674 -30.957 4.669 1.00 1.00 MEMB H +ATOM 8664 C214 POPC 13 4.754 -29.600 3.282 1.00 1.00 MEMB C +ATOM 8665 H14R POPC 13 5.345 -28.693 3.536 1.00 1.00 MEMB H +ATOM 8666 H14S POPC 13 3.768 -29.281 2.893 1.00 1.00 MEMB H +ATOM 8667 C215 POPC 13 5.474 -30.282 2.153 1.00 1.00 MEMB C +ATOM 8668 H15R POPC 13 6.354 -30.790 2.533 1.00 1.00 MEMB H +ATOM 8669 H15S POPC 13 5.807 -29.507 1.422 1.00 1.00 MEMB H +ATOM 8670 C216 POPC 13 4.711 -31.380 1.453 1.00 1.00 MEMB C +ATOM 8671 H16R POPC 13 4.402 -32.225 2.093 1.00 1.00 MEMB H +ATOM 8672 H16S POPC 13 5.449 -31.908 0.842 1.00 1.00 MEMB H +ATOM 8673 C217 POPC 13 3.610 -30.674 0.666 1.00 1.00 MEMB C +ATOM 8674 H17R POPC 13 4.025 -29.806 0.100 1.00 1.00 MEMB H +ATOM 8675 H17S POPC 13 2.831 -30.370 1.387 1.00 1.00 MEMB H +ATOM 8676 C218 POPC 13 2.934 -31.522 -0.328 1.00 1.00 MEMB C +ATOM 8677 H18R POPC 13 3.295 -31.470 -1.360 1.00 1.00 MEMB H +ATOM 8678 H18S POPC 13 1.885 -31.273 -0.534 1.00 1.00 MEMB H +ATOM 8679 H18T POPC 13 3.137 -32.556 0.044 1.00 1.00 MEMB H +ATOM 8680 C33 POPC 13 3.225 -30.975 15.328 1.00 1.00 MEMB C +ATOM 8681 H3X POPC 13 4.158 -31.221 14.789 1.00 1.00 MEMB H +ATOM 8682 H3Y POPC 13 3.334 -29.948 15.607 1.00 1.00 MEMB H +ATOM 8683 C34 POPC 13 1.865 -30.867 14.527 1.00 1.00 MEMB C +ATOM 8684 H4X POPC 13 0.941 -30.895 15.131 1.00 1.00 MEMB H +ATOM 8685 H4Y POPC 13 2.235 -31.822 14.742 1.00 1.00 MEMB H +ATOM 8686 C35 POPC 13 1.490 -30.797 12.950 1.00 1.00 MEMB C +ATOM 8687 H5X POPC 13 0.768 -31.585 12.576 1.00 1.00 MEMB H +ATOM 8688 H5Y POPC 13 2.221 -30.999 12.129 1.00 1.00 MEMB H +ATOM 8689 C36 POPC 13 1.006 -29.526 12.611 1.00 1.00 MEMB C +ATOM 8690 H6X POPC 13 1.578 -29.228 11.703 1.00 1.00 MEMB H +ATOM 8691 H6Y POPC 13 1.398 -28.988 13.494 1.00 1.00 MEMB H +ATOM 8692 C37 POPC 13 -0.473 -29.828 12.509 1.00 1.00 MEMB C +ATOM 8693 H7X POPC 13 -0.914 -28.905 12.908 1.00 1.00 MEMB H +ATOM 8694 H7Y POPC 13 -0.818 -30.668 13.175 1.00 1.00 MEMB H +ATOM 8695 C38 POPC 13 -0.836 -30.195 11.069 1.00 1.00 MEMB C +ATOM 8696 H8X POPC 13 -1.903 -30.508 11.047 1.00 1.00 MEMB H +ATOM 8697 H8Y POPC 13 -0.253 -31.061 10.666 1.00 1.00 MEMB H +ATOM 8698 C39 POPC 13 -0.573 -28.940 10.247 1.00 1.00 MEMB C +ATOM 8699 H9X POPC 13 0.457 -28.549 10.366 1.00 1.00 MEMB H +ATOM 8700 H9Y POPC 13 -1.249 -28.174 10.683 1.00 1.00 MEMB H +ATOM 8701 C310 POPC 13 -0.758 -29.125 8.755 1.00 1.00 MEMB C +ATOM 8702 H10X POPC 13 -1.726 -29.650 8.610 1.00 1.00 MEMB H +ATOM 8703 H10Y POPC 13 0.065 -29.755 8.350 1.00 1.00 MEMB H +ATOM 8704 C311 POPC 13 -0.763 -27.798 7.998 1.00 1.00 MEMB C +ATOM 8705 H11X POPC 13 0.201 -27.254 8.116 1.00 1.00 MEMB H +ATOM 8706 H11Y POPC 13 -1.561 -27.158 8.444 1.00 1.00 MEMB H +ATOM 8707 C312 POPC 13 -1.063 -27.997 6.507 1.00 1.00 MEMB C +ATOM 8708 H12X POPC 13 -1.227 -26.986 6.072 1.00 1.00 MEMB H +ATOM 8709 H12Y POPC 13 -2.012 -28.569 6.412 1.00 1.00 MEMB H +ATOM 8710 C313 POPC 13 0.029 -28.696 5.674 1.00 1.00 MEMB C +ATOM 8711 H13X POPC 13 0.373 -29.663 6.099 1.00 1.00 MEMB H +ATOM 8712 H13Y POPC 13 0.916 -28.024 5.635 1.00 1.00 MEMB H +ATOM 8713 C314 POPC 13 -0.454 -28.973 4.244 1.00 1.00 MEMB C +ATOM 8714 H14X POPC 13 -1.367 -28.365 4.054 1.00 1.00 MEMB H +ATOM 8715 H14Y POPC 13 -0.753 -30.041 4.144 1.00 1.00 MEMB H +ATOM 8716 C315 POPC 13 0.625 -28.650 3.209 1.00 1.00 MEMB C +ATOM 8717 H15X POPC 13 1.506 -29.306 3.395 1.00 1.00 MEMB H +ATOM 8718 H15Y POPC 13 0.961 -27.596 3.351 1.00 1.00 MEMB H +ATOM 8719 C316 POPC 13 0.139 -28.816 1.772 1.00 1.00 MEMB C +ATOM 8720 H16X POPC 13 0.977 -28.676 1.054 1.00 1.00 MEMB H +ATOM 8721 H16Y POPC 13 -0.630 -28.038 1.565 1.00 1.00 MEMB H +ATOM 8722 H16Z POPC 13 -0.301 -29.820 1.612 1.00 1.00 MEMB H +ATOM 8723 N POPC 14 -7.931 -25.793 19.979 1.00 1.00 MEMB N +ATOM 8724 C12 POPC 14 -8.795 -24.533 20.050 1.00 1.00 MEMB C +ATOM 8725 H12A POPC 14 -9.438 -24.603 20.915 1.00 1.00 MEMB H +ATOM 8726 H12B POPC 14 -9.417 -24.451 19.159 1.00 1.00 MEMB H +ATOM 8727 C13 POPC 14 -7.320 -25.822 18.612 1.00 1.00 MEMB C +ATOM 8728 H13A POPC 14 -6.669 -26.663 18.492 1.00 1.00 MEMB H +ATOM 8729 H13B POPC 14 -8.104 -25.843 17.863 1.00 1.00 MEMB H +ATOM 8730 H13C POPC 14 -6.764 -24.901 18.408 1.00 1.00 MEMB H +ATOM 8731 C14 POPC 14 -6.836 -25.864 21.007 1.00 1.00 MEMB C +ATOM 8732 H14A POPC 14 -7.233 -25.786 22.011 1.00 1.00 MEMB H +ATOM 8733 H14B POPC 14 -6.297 -26.801 20.945 1.00 1.00 MEMB H +ATOM 8734 H14C POPC 14 -6.137 -25.046 20.866 1.00 1.00 MEMB H +ATOM 8735 C15 POPC 14 -8.804 -26.982 20.168 1.00 1.00 MEMB C +ATOM 8736 H15A POPC 14 -8.242 -27.889 20.034 1.00 1.00 MEMB H +ATOM 8737 H15B POPC 14 -9.624 -27.002 19.452 1.00 1.00 MEMB H +ATOM 8738 H15C POPC 14 -9.226 -27.008 21.170 1.00 1.00 MEMB H +ATOM 8739 C11 POPC 14 -8.023 -23.217 20.143 1.00 1.00 MEMB C +ATOM 8740 H11A POPC 14 -7.472 -23.482 21.063 1.00 1.00 MEMB H +ATOM 8741 H11B POPC 14 -8.582 -22.298 20.420 1.00 1.00 MEMB H +ATOM 8742 P POPC 14 -7.742 -22.246 17.753 1.00 1.00 MEMB P +ATOM 8743 O13 POPC 14 -6.764 -22.355 16.654 1.00 1.00 MEMB O +ATOM 8744 O14 POPC 14 -8.254 -20.910 18.128 1.00 1.00 MEMB O +ATOM 8745 O12 POPC 14 -7.129 -22.968 19.043 1.00 1.00 MEMB O +ATOM 8746 O11 POPC 14 -8.947 -23.238 17.531 1.00 1.00 MEMB O +ATOM 8747 C1 POPC 14 -9.596 -23.270 16.274 1.00 1.00 MEMB C +ATOM 8748 HA POPC 14 -8.888 -23.252 15.410 1.00 1.00 MEMB H +ATOM 8749 HB POPC 14 -10.255 -22.379 16.194 1.00 1.00 MEMB H +ATOM 8750 C2 POPC 14 -10.428 -24.569 16.232 1.00 1.00 MEMB C +ATOM 8751 HS POPC 14 -10.875 -24.657 17.253 1.00 1.00 MEMB H +ATOM 8752 O21 POPC 14 -9.587 -25.696 15.882 1.00 1.00 MEMB O +ATOM 8753 C21 POPC 14 -9.835 -26.816 16.544 1.00 1.00 MEMB C +ATOM 8754 O22 POPC 14 -10.559 -26.909 17.519 1.00 1.00 MEMB O +ATOM 8755 C22 POPC 14 -8.965 -27.983 16.042 1.00 1.00 MEMB C +ATOM 8756 H2R POPC 14 -9.127 -28.828 16.746 1.00 1.00 MEMB H +ATOM 8757 H2S POPC 14 -7.906 -27.670 16.124 1.00 1.00 MEMB H +ATOM 8758 C3 POPC 14 -11.576 -24.453 15.210 1.00 1.00 MEMB C +ATOM 8759 HX POPC 14 -12.218 -23.588 15.506 1.00 1.00 MEMB H +ATOM 8760 HY POPC 14 -12.184 -25.385 15.276 1.00 1.00 MEMB H +ATOM 8761 O31 POPC 14 -11.032 -24.239 13.890 1.00 1.00 MEMB O +ATOM 8762 C31 POPC 14 -11.966 -24.264 12.948 1.00 1.00 MEMB C +ATOM 8763 O32 POPC 14 -13.131 -24.574 13.122 1.00 1.00 MEMB O +ATOM 8764 C32 POPC 14 -11.421 -23.702 11.638 1.00 1.00 MEMB C +ATOM 8765 H2X POPC 14 -11.594 -24.434 10.828 1.00 1.00 MEMB H +ATOM 8766 H2Y POPC 14 -10.330 -23.521 11.714 1.00 1.00 MEMB H +ATOM 8767 C23 POPC 14 -9.252 -28.475 14.607 1.00 1.00 MEMB C +ATOM 8768 H3R POPC 14 -10.330 -28.710 14.454 1.00 1.00 MEMB H +ATOM 8769 H3S POPC 14 -8.691 -29.424 14.411 1.00 1.00 MEMB H +ATOM 8770 C24 POPC 14 -8.746 -27.469 13.575 1.00 1.00 MEMB C +ATOM 8771 H4R POPC 14 -7.686 -27.210 13.794 1.00 1.00 MEMB H +ATOM 8772 H4S POPC 14 -9.346 -26.532 13.643 1.00 1.00 MEMB H +ATOM 8773 C25 POPC 14 -8.822 -28.029 12.159 1.00 1.00 MEMB C +ATOM 8774 H5R POPC 14 -9.861 -28.336 12.009 1.00 1.00 MEMB H +ATOM 8775 H5S POPC 14 -8.225 -28.958 12.061 1.00 1.00 MEMB H +ATOM 8776 C26 POPC 14 -8.444 -26.999 11.092 1.00 1.00 MEMB C +ATOM 8777 H6R POPC 14 -7.350 -26.804 11.143 1.00 1.00 MEMB H +ATOM 8778 H6S POPC 14 -8.982 -26.051 11.316 1.00 1.00 MEMB H +ATOM 8779 C27 POPC 14 -8.802 -27.450 9.669 1.00 1.00 MEMB C +ATOM 8780 H7R POPC 14 -9.715 -28.075 9.718 1.00 1.00 MEMB H +ATOM 8781 H7S POPC 14 -8.000 -28.121 9.292 1.00 1.00 MEMB H +ATOM 8782 C28 POPC 14 -9.047 -26.299 8.665 1.00 1.00 MEMB C +ATOM 8783 H8R POPC 14 -10.024 -25.806 8.822 1.00 1.00 MEMB H +ATOM 8784 H8S POPC 14 -9.130 -26.780 7.668 1.00 1.00 MEMB H +ATOM 8785 C29 POPC 14 -7.994 -25.231 8.693 1.00 1.00 MEMB C +ATOM 8786 H91 POPC 14 -8.227 -24.343 9.301 1.00 1.00 MEMB H +ATOM 8787 C210 POPC 14 -6.835 -25.295 8.027 1.00 1.00 MEMB C +ATOM 8788 H101 POPC 14 -6.086 -24.502 8.164 1.00 1.00 MEMB H +ATOM 8789 C211 POPC 14 -6.406 -26.440 7.150 1.00 1.00 MEMB C +ATOM 8790 H11R POPC 14 -7.218 -27.180 6.973 1.00 1.00 MEMB H +ATOM 8791 H11S POPC 14 -5.594 -26.992 7.663 1.00 1.00 MEMB H +ATOM 8792 C212 POPC 14 -5.900 -25.939 5.788 1.00 1.00 MEMB C +ATOM 8793 H12R POPC 14 -5.482 -26.799 5.219 1.00 1.00 MEMB H +ATOM 8794 H12S POPC 14 -5.069 -25.214 5.945 1.00 1.00 MEMB H +ATOM 8795 C213 POPC 14 -6.984 -25.276 4.924 1.00 1.00 MEMB C +ATOM 8796 H13R POPC 14 -6.534 -25.077 3.927 1.00 1.00 MEMB H +ATOM 8797 H13S POPC 14 -7.251 -24.291 5.375 1.00 1.00 MEMB H +ATOM 8798 C214 POPC 14 -8.288 -26.081 4.757 1.00 1.00 MEMB C +ATOM 8799 H14R POPC 14 -8.983 -25.566 4.062 1.00 1.00 MEMB H +ATOM 8800 H14S POPC 14 -8.805 -26.121 5.737 1.00 1.00 MEMB H +ATOM 8801 C215 POPC 14 -8.130 -27.513 4.235 1.00 1.00 MEMB C +ATOM 8802 H15R POPC 14 -9.141 -27.973 4.314 1.00 1.00 MEMB H +ATOM 8803 H15S POPC 14 -7.443 -28.091 4.888 1.00 1.00 MEMB H +ATOM 8804 C216 POPC 14 -7.663 -27.570 2.773 1.00 1.00 MEMB C +ATOM 8805 H16R POPC 14 -6.658 -27.098 2.693 1.00 1.00 MEMB H +ATOM 8806 H16S POPC 14 -8.362 -26.962 2.156 1.00 1.00 MEMB H +ATOM 8807 C217 POPC 14 -7.602 -28.996 2.203 1.00 1.00 MEMB C +ATOM 8808 H17R POPC 14 -6.903 -29.598 2.827 1.00 1.00 MEMB H +ATOM 8809 H17S POPC 14 -7.171 -28.957 1.177 1.00 1.00 MEMB H +ATOM 8810 C218 POPC 14 -8.957 -29.708 2.131 1.00 1.00 MEMB C +ATOM 8811 H18R POPC 14 -9.627 -29.205 1.401 1.00 1.00 MEMB H +ATOM 8812 H18S POPC 14 -9.461 -29.710 3.119 1.00 1.00 MEMB H +ATOM 8813 H18T POPC 14 -8.818 -30.760 1.806 1.00 1.00 MEMB H +ATOM 8814 C33 POPC 14 -12.194 -22.400 11.344 1.00 1.00 MEMB C +ATOM 8815 H3X POPC 14 -12.262 -21.804 12.282 1.00 1.00 MEMB H +ATOM 8816 H3Y POPC 14 -13.233 -22.652 11.027 1.00 1.00 MEMB H +ATOM 8817 C34 POPC 14 -11.542 -21.500 10.295 1.00 1.00 MEMB C +ATOM 8818 H4X POPC 14 -10.458 -21.388 10.515 1.00 1.00 MEMB H +ATOM 8819 H4Y POPC 14 -12.000 -20.483 10.347 1.00 1.00 MEMB H +ATOM 8820 C35 POPC 14 -11.760 -22.024 8.879 1.00 1.00 MEMB C +ATOM 8821 H5X POPC 14 -12.837 -21.900 8.619 1.00 1.00 MEMB H +ATOM 8822 H5Y POPC 14 -11.517 -23.110 8.845 1.00 1.00 MEMB H +ATOM 8823 C36 POPC 14 -10.890 -21.282 7.865 1.00 1.00 MEMB C +ATOM 8824 H6X POPC 14 -9.829 -21.583 8.024 1.00 1.00 MEMB H +ATOM 8825 H6Y POPC 14 -10.962 -20.184 8.036 1.00 1.00 MEMB H +ATOM 8826 C37 POPC 14 -11.286 -21.584 6.420 1.00 1.00 MEMB C +ATOM 8827 H7X POPC 14 -12.297 -21.169 6.201 1.00 1.00 MEMB H +ATOM 8828 H7Y POPC 14 -11.339 -22.688 6.293 1.00 1.00 MEMB H +ATOM 8829 C38 POPC 14 -10.268 -21.051 5.412 1.00 1.00 MEMB C +ATOM 8830 H8X POPC 14 -9.237 -21.269 5.771 1.00 1.00 MEMB H +ATOM 8831 H8Y POPC 14 -10.361 -19.947 5.303 1.00 1.00 MEMB H +ATOM 8832 C39 POPC 14 -10.457 -21.709 4.045 1.00 1.00 MEMB C +ATOM 8833 H9X POPC 14 -11.512 -21.543 3.734 1.00 1.00 MEMB H +ATOM 8834 H9Y POPC 14 -10.295 -22.807 4.130 1.00 1.00 MEMB H +ATOM 8835 C310 POPC 14 -9.508 -21.105 3.010 1.00 1.00 MEMB C +ATOM 8836 H10X POPC 14 -9.450 -20.008 3.187 1.00 1.00 MEMB H +ATOM 8837 H10Y POPC 14 -9.910 -21.260 1.986 1.00 1.00 MEMB H +ATOM 8838 C311 POPC 14 -8.094 -21.687 3.079 1.00 1.00 MEMB C +ATOM 8839 H11X POPC 14 -7.744 -21.670 4.137 1.00 1.00 MEMB H +ATOM 8840 H11Y POPC 14 -7.414 -21.028 2.498 1.00 1.00 MEMB H +ATOM 8841 C312 POPC 14 -8.004 -23.141 2.598 1.00 1.00 MEMB C +ATOM 8842 H12X POPC 14 -8.480 -23.768 3.373 1.00 1.00 MEMB H +ATOM 8843 H12Y POPC 14 -6.939 -23.444 2.494 1.00 1.00 MEMB H +ATOM 8844 C313 POPC 14 -8.723 -23.519 1.317 1.00 1.00 MEMB C +ATOM 8845 H13X POPC 14 -9.829 -23.442 1.406 1.00 1.00 MEMB H +ATOM 8846 H13Y POPC 14 -8.464 -24.583 1.087 1.00 1.00 MEMB H +ATOM 8847 C314 POPC 14 -8.267 -22.740 0.121 1.00 1.00 MEMB C +ATOM 8848 H14X POPC 14 -7.287 -22.310 0.311 1.00 1.00 MEMB H +ATOM 8849 H14Y POPC 14 -8.876 -21.809 0.047 1.00 1.00 MEMB H +ATOM 8850 C315 POPC 14 -8.423 -23.688 -1.083 1.00 1.00 MEMB C +ATOM 8851 H15X POPC 14 -7.660 -24.434 -1.338 1.00 1.00 MEMB H +ATOM 8852 H15Y POPC 14 -8.207 -22.959 -1.904 1.00 1.00 MEMB H +ATOM 8853 C316 POPC 14 -9.856 -24.371 -1.043 1.00 1.00 MEMB C +ATOM 8854 H16X POPC 14 -10.254 -24.615 -2.054 1.00 1.00 MEMB H +ATOM 8855 H16Y POPC 14 -10.533 -23.590 -0.629 1.00 1.00 MEMB H +ATOM 8856 H16Z POPC 14 -10.208 -25.073 -0.288 1.00 1.00 MEMB H +ATOM 8857 N POPC 15 16.354 -26.332 20.512 1.00 1.00 MEMB N +ATOM 8858 C12 POPC 15 16.257 -25.497 19.227 1.00 1.00 MEMB C +ATOM 8859 H12A POPC 15 15.323 -24.956 19.204 1.00 1.00 MEMB H +ATOM 8860 H12B POPC 15 16.283 -26.140 18.344 1.00 1.00 MEMB H +ATOM 8861 C13 POPC 15 17.421 -27.387 20.426 1.00 1.00 MEMB C +ATOM 8862 H13A POPC 15 18.364 -26.911 20.149 1.00 1.00 MEMB H +ATOM 8863 H13B POPC 15 17.554 -27.879 21.377 1.00 1.00 MEMB H +ATOM 8864 H13C POPC 15 17.216 -28.117 19.653 1.00 1.00 MEMB H +ATOM 8865 C14 POPC 15 16.736 -25.465 21.665 1.00 1.00 MEMB C +ATOM 8866 H14A POPC 15 17.790 -25.188 21.549 1.00 1.00 MEMB H +ATOM 8867 H14B POPC 15 16.167 -24.541 21.666 1.00 1.00 MEMB H +ATOM 8868 H14C POPC 15 16.616 -25.957 22.616 1.00 1.00 MEMB H +ATOM 8869 C15 POPC 15 15.063 -27.019 20.759 1.00 1.00 MEMB C +ATOM 8870 H15A POPC 15 14.913 -27.776 19.994 1.00 1.00 MEMB H +ATOM 8871 H15B POPC 15 14.248 -26.314 20.705 1.00 1.00 MEMB H +ATOM 8872 H15C POPC 15 15.082 -27.491 21.736 1.00 1.00 MEMB H +ATOM 8873 C11 POPC 15 17.351 -24.450 18.979 1.00 1.00 MEMB C +ATOM 8874 H11A POPC 15 17.360 -23.682 19.785 1.00 1.00 MEMB H +ATOM 8875 H11B POPC 15 17.114 -23.878 18.040 1.00 1.00 MEMB H +ATOM 8876 P POPC 15 19.071 -25.743 17.534 1.00 1.00 MEMB P +ATOM 8877 O13 POPC 15 17.917 -26.390 16.873 1.00 1.00 MEMB O +ATOM 8878 O14 POPC 15 20.344 -26.485 17.710 1.00 1.00 MEMB O +ATOM 8879 O12 POPC 15 18.604 -25.140 18.931 1.00 1.00 MEMB O +ATOM 8880 O11 POPC 15 19.373 -24.437 16.804 1.00 1.00 MEMB O +ATOM 8881 C1 POPC 15 20.080 -23.486 17.574 1.00 1.00 MEMB C +ATOM 8882 HA POPC 15 21.017 -23.891 18.044 1.00 1.00 MEMB H +ATOM 8883 HB POPC 15 19.480 -22.954 18.347 1.00 1.00 MEMB H +ATOM 8884 C2 POPC 15 20.476 -22.479 16.593 1.00 1.00 MEMB C +ATOM 8885 HS POPC 15 20.501 -21.567 17.216 1.00 1.00 MEMB H +ATOM 8886 O21 POPC 15 19.526 -22.341 15.494 1.00 1.00 MEMB O +ATOM 8887 C21 POPC 15 18.280 -21.943 15.713 1.00 1.00 MEMB C +ATOM 8888 O22 POPC 15 17.865 -21.407 16.729 1.00 1.00 MEMB O +ATOM 8889 C22 POPC 15 17.400 -22.117 14.427 1.00 1.00 MEMB C +ATOM 8890 H2R POPC 15 16.714 -21.248 14.356 1.00 1.00 MEMB H +ATOM 8891 H2S POPC 15 16.783 -23.020 14.601 1.00 1.00 MEMB H +ATOM 8892 C3 POPC 15 21.920 -23.030 16.196 1.00 1.00 MEMB C +ATOM 8893 HX POPC 15 22.471 -23.051 17.145 1.00 1.00 MEMB H +ATOM 8894 HY POPC 15 22.702 -22.366 15.886 1.00 1.00 MEMB H +ATOM 8895 O31 POPC 15 22.060 -24.288 15.500 1.00 1.00 MEMB O +ATOM 8896 C31 POPC 15 21.490 -24.500 14.316 1.00 1.00 MEMB C +ATOM 8897 O32 POPC 15 20.913 -23.740 13.599 1.00 1.00 MEMB O +ATOM 8898 C32 POPC 15 21.683 -25.874 13.820 1.00 1.00 MEMB C +ATOM 8899 H2X POPC 15 21.326 -26.481 14.677 1.00 1.00 MEMB H +ATOM 8900 H2Y POPC 15 22.749 -26.059 13.574 1.00 1.00 MEMB H +ATOM 8901 C23 POPC 15 18.205 -22.277 13.098 1.00 1.00 MEMB C +ATOM 8902 H3R POPC 15 18.927 -23.079 13.260 1.00 1.00 MEMB H +ATOM 8903 H3S POPC 15 18.749 -21.369 12.837 1.00 1.00 MEMB H +ATOM 8904 C24 POPC 15 17.483 -22.543 11.771 1.00 1.00 MEMB C +ATOM 8905 H4R POPC 15 16.545 -21.949 11.805 1.00 1.00 MEMB H +ATOM 8906 H4S POPC 15 17.249 -23.626 11.706 1.00 1.00 MEMB H +ATOM 8907 C25 POPC 15 18.254 -22.076 10.497 1.00 1.00 MEMB C +ATOM 8908 H5R POPC 15 18.510 -20.994 10.568 1.00 1.00 MEMB H +ATOM 8909 H5S POPC 15 17.555 -22.192 9.639 1.00 1.00 MEMB H +ATOM 8910 C26 POPC 15 19.538 -22.838 10.104 1.00 1.00 MEMB C +ATOM 8911 H6R POPC 15 19.350 -23.931 10.114 1.00 1.00 MEMB H +ATOM 8912 H6S POPC 15 20.309 -22.620 10.851 1.00 1.00 MEMB H +ATOM 8913 C27 POPC 15 20.105 -22.404 8.734 1.00 1.00 MEMB C +ATOM 8914 H7R POPC 15 20.377 -21.324 8.794 1.00 1.00 MEMB H +ATOM 8915 H7S POPC 15 19.316 -22.519 7.960 1.00 1.00 MEMB H +ATOM 8916 C28 POPC 15 21.345 -23.166 8.234 1.00 1.00 MEMB C +ATOM 8917 H8R POPC 15 22.203 -23.055 8.938 1.00 1.00 MEMB H +ATOM 8918 H8S POPC 15 21.633 -22.671 7.277 1.00 1.00 MEMB H +ATOM 8919 C29 POPC 15 21.130 -24.617 7.965 1.00 1.00 MEMB C +ATOM 8920 H91 POPC 15 21.368 -25.270 8.813 1.00 1.00 MEMB H +ATOM 8921 C210 POPC 15 20.650 -25.147 6.833 1.00 1.00 MEMB C +ATOM 8922 H101 POPC 15 20.626 -26.236 6.729 1.00 1.00 MEMB H +ATOM 8923 C211 POPC 15 20.223 -24.423 5.595 1.00 1.00 MEMB C +ATOM 8924 H11R POPC 15 20.160 -23.305 5.706 1.00 1.00 MEMB H +ATOM 8925 H11S POPC 15 19.253 -24.781 5.202 1.00 1.00 MEMB H +ATOM 8926 C212 POPC 15 21.209 -24.686 4.485 1.00 1.00 MEMB C +ATOM 8927 H12R POPC 15 22.147 -24.160 4.801 1.00 1.00 MEMB H +ATOM 8928 H12S POPC 15 20.658 -24.146 3.674 1.00 1.00 MEMB H +ATOM 8929 C213 POPC 15 21.506 -26.109 3.915 1.00 1.00 MEMB C +ATOM 8930 H13R POPC 15 20.506 -26.548 3.733 1.00 1.00 MEMB H +ATOM 8931 H13S POPC 15 22.066 -26.654 4.701 1.00 1.00 MEMB H +ATOM 8932 C214 POPC 15 22.302 -26.305 2.570 1.00 1.00 MEMB C +ATOM 8933 H14R POPC 15 23.356 -25.947 2.675 1.00 1.00 MEMB H +ATOM 8934 H14S POPC 15 21.847 -25.744 1.723 1.00 1.00 MEMB H +ATOM 8935 C215 POPC 15 22.598 -27.735 2.164 1.00 1.00 MEMB C +ATOM 8936 H15R POPC 15 22.756 -28.296 3.105 1.00 1.00 MEMB H +ATOM 8937 H15S POPC 15 23.551 -27.750 1.581 1.00 1.00 MEMB H +ATOM 8938 C216 POPC 15 21.545 -28.350 1.270 1.00 1.00 MEMB C +ATOM 8939 H16R POPC 15 21.663 -27.972 0.226 1.00 1.00 MEMB H +ATOM 8940 H16S POPC 15 20.528 -28.094 1.623 1.00 1.00 MEMB H +ATOM 8941 C217 POPC 15 21.615 -29.857 1.260 1.00 1.00 MEMB C +ATOM 8942 H17R POPC 15 21.639 -30.251 2.302 1.00 1.00 MEMB H +ATOM 8943 H17S POPC 15 22.554 -30.170 0.752 1.00 1.00 MEMB H +ATOM 8944 C218 POPC 15 20.396 -30.397 0.538 1.00 1.00 MEMB C +ATOM 8945 H18R POPC 15 20.274 -29.910 -0.456 1.00 1.00 MEMB H +ATOM 8946 H18S POPC 15 19.473 -30.242 1.134 1.00 1.00 MEMB H +ATOM 8947 H18T POPC 15 20.524 -31.474 0.410 1.00 1.00 MEMB H +ATOM 8948 C33 POPC 15 20.749 -26.036 12.592 1.00 1.00 MEMB C +ATOM 8949 H3X POPC 15 21.155 -25.579 11.660 1.00 1.00 MEMB H +ATOM 8950 H3Y POPC 15 19.757 -25.540 12.755 1.00 1.00 MEMB H +ATOM 8951 C34 POPC 15 20.431 -27.509 12.442 1.00 1.00 MEMB C +ATOM 8952 H4X POPC 15 20.412 -27.913 13.485 1.00 1.00 MEMB H +ATOM 8953 H4Y POPC 15 21.259 -28.002 11.895 1.00 1.00 MEMB H +ATOM 8954 C35 POPC 15 19.048 -27.788 11.838 1.00 1.00 MEMB C +ATOM 8955 H5X POPC 15 18.287 -27.328 12.513 1.00 1.00 MEMB H +ATOM 8956 H5Y POPC 15 18.880 -28.887 11.864 1.00 1.00 MEMB H +ATOM 8957 C36 POPC 15 18.848 -27.266 10.403 1.00 1.00 MEMB C +ATOM 8958 H6X POPC 15 19.608 -27.737 9.744 1.00 1.00 MEMB H +ATOM 8959 H6Y POPC 15 18.999 -26.163 10.384 1.00 1.00 MEMB H +ATOM 8960 C37 POPC 15 17.467 -27.631 9.827 1.00 1.00 MEMB C +ATOM 8961 H7X POPC 15 16.674 -27.102 10.402 1.00 1.00 MEMB H +ATOM 8962 H7Y POPC 15 17.325 -28.725 9.974 1.00 1.00 MEMB H +ATOM 8963 C38 POPC 15 17.280 -27.342 8.324 1.00 1.00 MEMB C +ATOM 8964 H8X POPC 15 16.348 -27.866 8.006 1.00 1.00 MEMB H +ATOM 8965 H8Y POPC 15 18.117 -27.760 7.722 1.00 1.00 MEMB H +ATOM 8966 C39 POPC 15 17.126 -25.840 8.039 1.00 1.00 MEMB C +ATOM 8967 H9X POPC 15 18.065 -25.322 8.332 1.00 1.00 MEMB H +ATOM 8968 H9Y POPC 15 16.306 -25.465 8.691 1.00 1.00 MEMB H +ATOM 8969 C310 POPC 15 16.786 -25.503 6.579 1.00 1.00 MEMB C +ATOM 8970 H10X POPC 15 15.839 -26.020 6.306 1.00 1.00 MEMB H +ATOM 8971 H10Y POPC 15 17.582 -25.903 5.914 1.00 1.00 MEMB H +ATOM 8972 C311 POPC 15 16.618 -23.993 6.314 1.00 1.00 MEMB C +ATOM 8973 H11X POPC 15 17.625 -23.523 6.252 1.00 1.00 MEMB H +ATOM 8974 H11Y POPC 15 16.087 -23.501 7.157 1.00 1.00 MEMB H +ATOM 8975 C312 POPC 15 15.876 -23.705 5.005 1.00 1.00 MEMB C +ATOM 8976 H12X POPC 15 15.863 -22.610 4.803 1.00 1.00 MEMB H +ATOM 8977 H12Y POPC 15 14.813 -24.033 5.062 1.00 1.00 MEMB H +ATOM 8978 C313 POPC 15 16.578 -24.352 3.816 1.00 1.00 MEMB C +ATOM 8979 H13X POPC 15 16.355 -25.444 3.775 1.00 1.00 MEMB H +ATOM 8980 H13Y POPC 15 17.674 -24.246 3.963 1.00 1.00 MEMB H +ATOM 8981 C314 POPC 15 16.140 -23.661 2.524 1.00 1.00 MEMB C +ATOM 8982 H14X POPC 15 16.366 -22.573 2.513 1.00 1.00 MEMB H +ATOM 8983 H14Y POPC 15 15.051 -23.841 2.419 1.00 1.00 MEMB H +ATOM 8984 C315 POPC 15 16.812 -24.219 1.317 1.00 1.00 MEMB C +ATOM 8985 H15X POPC 15 16.245 -24.240 0.376 1.00 1.00 MEMB H +ATOM 8986 H15Y POPC 15 16.881 -25.310 1.539 1.00 1.00 MEMB H +ATOM 8987 C316 POPC 15 18.117 -23.494 0.965 1.00 1.00 MEMB C +ATOM 8988 H16X POPC 15 18.283 -23.939 -0.025 1.00 1.00 MEMB H +ATOM 8989 H16Y POPC 15 18.944 -23.839 1.632 1.00 1.00 MEMB H +ATOM 8990 H16Z POPC 15 18.177 -22.424 0.761 1.00 1.00 MEMB H +ATOM 8991 N POPC 16 7.567 25.872 19.664 1.00 1.00 MEMB N +ATOM 8992 C12 POPC 16 8.383 25.292 18.523 1.00 1.00 MEMB C +ATOM 8993 H12A POPC 16 9.313 24.886 18.942 1.00 1.00 MEMB H +ATOM 8994 H12B POPC 16 8.699 26.070 17.840 1.00 1.00 MEMB H +ATOM 8995 C13 POPC 16 6.093 26.005 19.336 1.00 1.00 MEMB C +ATOM 8996 H13A POPC 16 5.620 25.048 19.147 1.00 1.00 MEMB H +ATOM 8997 H13B POPC 16 5.549 26.513 20.129 1.00 1.00 MEMB H +ATOM 8998 H13C POPC 16 5.938 26.581 18.428 1.00 1.00 MEMB H +ATOM 8999 C14 POPC 16 7.792 25.009 20.868 1.00 1.00 MEMB C +ATOM 9000 H14A POPC 16 7.617 23.968 20.602 1.00 1.00 MEMB H +ATOM 9001 H14B POPC 16 8.838 25.013 21.180 1.00 1.00 MEMB H +ATOM 9002 H14C POPC 16 7.154 25.260 21.702 1.00 1.00 MEMB H +ATOM 9003 C15 POPC 16 8.087 27.227 19.948 1.00 1.00 MEMB C +ATOM 9004 H15A POPC 16 7.838 27.899 19.139 1.00 1.00 MEMB H +ATOM 9005 H15B POPC 16 9.166 27.200 20.051 1.00 1.00 MEMB H +ATOM 9006 H15C POPC 16 7.669 27.624 20.863 1.00 1.00 MEMB H +ATOM 9007 C11 POPC 16 7.721 24.182 17.705 1.00 1.00 MEMB C +ATOM 9008 H11A POPC 16 8.363 23.951 16.814 1.00 1.00 MEMB H +ATOM 9009 H11B POPC 16 6.767 24.543 17.268 1.00 1.00 MEMB H +ATOM 9010 P POPC 16 8.544 21.948 18.789 1.00 1.00 MEMB P +ATOM 9011 O13 POPC 16 7.910 20.616 18.712 1.00 1.00 MEMB O +ATOM 9012 O14 POPC 16 9.360 22.284 19.971 1.00 1.00 MEMB O +ATOM 9013 O12 POPC 16 7.446 23.069 18.559 1.00 1.00 MEMB O +ATOM 9014 O11 POPC 16 9.432 22.182 17.556 1.00 1.00 MEMB O +ATOM 9015 C1 POPC 16 10.093 21.045 17.107 1.00 1.00 MEMB C +ATOM 9016 HA POPC 16 9.426 20.295 16.606 1.00 1.00 MEMB H +ATOM 9017 HB POPC 16 10.626 20.498 17.931 1.00 1.00 MEMB H +ATOM 9018 C2 POPC 16 11.126 21.512 16.125 1.00 1.00 MEMB C +ATOM 9019 HS POPC 16 11.920 20.845 16.461 1.00 1.00 MEMB H +ATOM 9020 O21 POPC 16 11.711 22.763 16.235 1.00 1.00 MEMB O +ATOM 9021 C21 POPC 16 12.490 22.894 17.279 1.00 1.00 MEMB C +ATOM 9022 O22 POPC 16 12.891 22.048 18.063 1.00 1.00 MEMB O +ATOM 9023 C22 POPC 16 12.806 24.326 17.324 1.00 1.00 MEMB C +ATOM 9024 H2R POPC 16 13.605 24.492 16.569 1.00 1.00 MEMB H +ATOM 9025 H2S POPC 16 13.171 24.547 18.341 1.00 1.00 MEMB H +ATOM 9026 C3 POPC 16 10.509 21.397 14.678 1.00 1.00 MEMB C +ATOM 9027 HX POPC 16 10.317 20.369 14.539 1.00 1.00 MEMB H +ATOM 9028 HY POPC 16 11.193 21.566 13.808 1.00 1.00 MEMB H +ATOM 9029 O31 POPC 16 9.157 21.791 14.489 1.00 1.00 MEMB O +ATOM 9030 C31 POPC 16 9.230 22.927 13.902 1.00 1.00 MEMB C +ATOM 9031 O32 POPC 16 10.202 23.659 13.863 1.00 1.00 MEMB O +ATOM 9032 C32 POPC 16 8.008 23.082 13.062 1.00 1.00 MEMB C +ATOM 9033 H2X POPC 16 7.917 24.182 13.035 1.00 1.00 MEMB H +ATOM 9034 H2Y POPC 16 7.129 22.629 13.563 1.00 1.00 MEMB H +ATOM 9035 C23 POPC 16 11.500 25.078 17.019 1.00 1.00 MEMB C +ATOM 9036 H3R POPC 16 10.835 25.000 17.897 1.00 1.00 MEMB H +ATOM 9037 H3S POPC 16 10.923 24.717 16.132 1.00 1.00 MEMB H +ATOM 9038 C24 POPC 16 11.818 26.495 16.698 1.00 1.00 MEMB C +ATOM 9039 H4R POPC 16 12.342 26.552 15.758 1.00 1.00 MEMB H +ATOM 9040 H4S POPC 16 12.515 26.843 17.477 1.00 1.00 MEMB H +ATOM 9041 C25 POPC 16 10.616 27.354 16.344 1.00 1.00 MEMB C +ATOM 9042 H5R POPC 16 10.928 28.403 16.446 1.00 1.00 MEMB H +ATOM 9043 H5S POPC 16 9.846 27.181 17.102 1.00 1.00 MEMB H +ATOM 9044 C26 POPC 16 10.018 27.120 14.927 1.00 1.00 MEMB C +ATOM 9045 H6R POPC 16 9.126 27.763 14.817 1.00 1.00 MEMB H +ATOM 9046 H6S POPC 16 9.784 26.044 14.798 1.00 1.00 MEMB H +ATOM 9047 C27 POPC 16 10.890 27.519 13.748 1.00 1.00 MEMB C +ATOM 9048 H7R POPC 16 11.730 26.803 13.801 1.00 1.00 MEMB H +ATOM 9049 H7S POPC 16 11.226 28.563 13.969 1.00 1.00 MEMB H +ATOM 9050 C28 POPC 16 10.344 27.498 12.301 1.00 1.00 MEMB C +ATOM 9051 H8R POPC 16 11.050 28.059 11.638 1.00 1.00 MEMB H +ATOM 9052 H8S POPC 16 9.411 28.097 12.320 1.00 1.00 MEMB H +ATOM 9053 C29 POPC 16 10.116 26.085 11.806 1.00 1.00 MEMB C +ATOM 9054 H91 POPC 16 9.248 25.613 12.272 1.00 1.00 MEMB H +ATOM 9055 C210 POPC 16 10.866 25.333 10.961 1.00 1.00 MEMB C +ATOM 9056 H101 POPC 16 10.616 24.278 10.809 1.00 1.00 MEMB H +ATOM 9057 C211 POPC 16 12.141 25.745 10.296 1.00 1.00 MEMB C +ATOM 9058 H11R POPC 16 13.008 25.109 10.592 1.00 1.00 MEMB H +ATOM 9059 H11S POPC 16 12.323 26.716 10.721 1.00 1.00 MEMB H +ATOM 9060 C212 POPC 16 12.123 25.931 8.776 1.00 1.00 MEMB C +ATOM 9061 H12R POPC 16 12.954 26.617 8.484 1.00 1.00 MEMB H +ATOM 9062 H12S POPC 16 11.171 26.431 8.492 1.00 1.00 MEMB H +ATOM 9063 C213 POPC 16 12.268 24.587 8.056 1.00 1.00 MEMB C +ATOM 9064 H13R POPC 16 11.457 23.919 8.424 1.00 1.00 MEMB H +ATOM 9065 H13S POPC 16 13.237 24.124 8.354 1.00 1.00 MEMB H +ATOM 9066 C214 POPC 16 12.150 24.718 6.528 1.00 1.00 MEMB C +ATOM 9067 H14R POPC 16 13.130 25.039 6.110 1.00 1.00 MEMB H +ATOM 9068 H14S POPC 16 11.405 25.517 6.316 1.00 1.00 MEMB H +ATOM 9069 C215 POPC 16 11.669 23.440 5.816 1.00 1.00 MEMB C +ATOM 9070 H15R POPC 16 10.603 23.257 6.082 1.00 1.00 MEMB H +ATOM 9071 H15S POPC 16 12.261 22.575 6.191 1.00 1.00 MEMB H +ATOM 9072 C216 POPC 16 11.791 23.493 4.278 1.00 1.00 MEMB C +ATOM 9073 H16R POPC 16 12.823 23.808 4.007 1.00 1.00 MEMB H +ATOM 9074 H16S POPC 16 11.082 24.246 3.868 1.00 1.00 MEMB H +ATOM 9075 C217 POPC 16 11.490 22.134 3.624 1.00 1.00 MEMB C +ATOM 9076 H17R POPC 16 10.523 21.766 4.041 1.00 1.00 MEMB H +ATOM 9077 H17S POPC 16 12.282 21.418 3.942 1.00 1.00 MEMB H +ATOM 9078 C218 POPC 16 11.386 22.139 2.091 1.00 1.00 MEMB C +ATOM 9079 H18R POPC 16 11.287 21.099 1.710 1.00 1.00 MEMB H +ATOM 9080 H18S POPC 16 12.276 22.599 1.613 1.00 1.00 MEMB H +ATOM 9081 H18T POPC 16 10.496 22.713 1.763 1.00 1.00 MEMB H +ATOM 9082 C33 POPC 16 8.311 22.470 11.677 1.00 1.00 MEMB C +ATOM 9083 H3X POPC 16 8.394 21.358 11.743 1.00 1.00 MEMB H +ATOM 9084 H3Y POPC 16 9.306 22.834 11.331 1.00 1.00 MEMB H +ATOM 9085 C34 POPC 16 7.293 22.835 10.591 1.00 1.00 MEMB C +ATOM 9086 H4X POPC 16 6.300 22.412 10.855 1.00 1.00 MEMB H +ATOM 9087 H4Y POPC 16 7.638 22.339 9.656 1.00 1.00 MEMB H +ATOM 9088 C35 POPC 16 7.161 24.346 10.347 1.00 1.00 MEMB C +ATOM 9089 H5X POPC 16 8.167 24.787 10.160 1.00 1.00 MEMB H +ATOM 9090 H5Y POPC 16 6.734 24.842 11.245 1.00 1.00 MEMB H +ATOM 9091 C36 POPC 16 6.328 24.719 9.117 1.00 1.00 MEMB C +ATOM 9092 H6X POPC 16 6.425 25.826 9.006 1.00 1.00 MEMB H +ATOM 9093 H6Y POPC 16 5.246 24.504 9.242 1.00 1.00 MEMB H +ATOM 9094 C37 POPC 16 6.844 24.074 7.823 1.00 1.00 MEMB C +ATOM 9095 H7X POPC 16 6.278 23.135 7.635 1.00 1.00 MEMB H +ATOM 9096 H7Y POPC 16 7.915 23.797 7.959 1.00 1.00 MEMB H +ATOM 9097 C38 POPC 16 6.740 25.095 6.680 1.00 1.00 MEMB C +ATOM 9098 H8X POPC 16 7.398 25.947 6.967 1.00 1.00 MEMB H +ATOM 9099 H8Y POPC 16 5.692 25.462 6.622 1.00 1.00 MEMB H +ATOM 9100 C39 POPC 16 7.192 24.643 5.293 1.00 1.00 MEMB C +ATOM 9101 H9X POPC 16 8.242 24.273 5.344 1.00 1.00 MEMB H +ATOM 9102 H9Y POPC 16 7.190 25.516 4.599 1.00 1.00 MEMB H +ATOM 9103 C310 POPC 16 6.290 23.585 4.677 1.00 1.00 MEMB C +ATOM 9104 H10X POPC 16 5.561 24.070 3.983 1.00 1.00 MEMB H +ATOM 9105 H10Y POPC 16 5.705 23.037 5.443 1.00 1.00 MEMB H +ATOM 9106 C311 POPC 16 7.115 22.585 3.901 1.00 1.00 MEMB C +ATOM 9107 H11X POPC 16 6.448 21.694 3.775 1.00 1.00 MEMB H +ATOM 9108 H11Y POPC 16 8.017 22.202 4.414 1.00 1.00 MEMB H +ATOM 9109 C312 POPC 16 7.551 23.212 2.583 1.00 1.00 MEMB C +ATOM 9110 H12X POPC 16 8.485 23.777 2.536 1.00 1.00 MEMB H +ATOM 9111 H12Y POPC 16 6.739 23.899 2.204 1.00 1.00 MEMB H +ATOM 9112 C313 POPC 16 7.718 22.136 1.612 1.00 1.00 MEMB C +ATOM 9113 H13X POPC 16 7.861 21.129 2.132 1.00 1.00 MEMB H +ATOM 9114 H13Y POPC 16 8.575 22.241 0.929 1.00 1.00 MEMB H +ATOM 9115 C314 POPC 16 6.302 22.244 1.067 1.00 1.00 MEMB C +ATOM 9116 H14X POPC 16 5.796 21.820 1.942 1.00 1.00 MEMB H +ATOM 9117 H14Y POPC 16 6.291 21.537 0.314 1.00 1.00 MEMB H +ATOM 9118 C315 POPC 16 5.574 22.701 -0.236 1.00 1.00 MEMB C +ATOM 9119 H15X POPC 16 6.363 23.143 -0.877 1.00 1.00 MEMB H +ATOM 9120 H15Y POPC 16 4.849 23.414 0.189 1.00 1.00 MEMB H +ATOM 9121 C316 POPC 16 4.701 21.690 -1.127 1.00 1.00 MEMB C +ATOM 9122 H16X POPC 16 4.806 21.954 -2.166 1.00 1.00 MEMB H +ATOM 9123 H16Y POPC 16 3.674 21.574 -0.764 1.00 1.00 MEMB H +ATOM 9124 H16Z POPC 16 4.969 20.629 -1.304 1.00 1.00 MEMB H +ATOM 9125 N POPC 17 33.346 11.884 20.349 1.00 1.00 MEMB N +ATOM 9126 C12 POPC 17 32.938 13.335 20.584 1.00 1.00 MEMB C +ATOM 9127 H12A POPC 17 33.783 13.890 20.961 1.00 1.00 MEMB H +ATOM 9128 H12B POPC 17 32.145 13.343 21.323 1.00 1.00 MEMB H +ATOM 9129 C13 POPC 17 34.028 11.822 19.024 1.00 1.00 MEMB C +ATOM 9130 H13A POPC 17 33.907 10.870 18.536 1.00 1.00 MEMB H +ATOM 9131 H13B POPC 17 33.644 12.593 18.355 1.00 1.00 MEMB H +ATOM 9132 H13C POPC 17 35.097 11.995 19.186 1.00 1.00 MEMB H +ATOM 9133 C14 POPC 17 34.395 11.482 21.335 1.00 1.00 MEMB C +ATOM 9134 H14A POPC 17 34.040 11.322 22.338 1.00 1.00 MEMB H +ATOM 9135 H14B POPC 17 34.935 10.585 21.016 1.00 1.00 MEMB H +ATOM 9136 H14C POPC 17 35.166 12.258 21.359 1.00 1.00 MEMB H +ATOM 9137 C15 POPC 17 32.130 11.009 20.397 1.00 1.00 MEMB C +ATOM 9138 H15A POPC 17 31.735 10.887 21.404 1.00 1.00 MEMB H +ATOM 9139 H15B POPC 17 32.293 10.027 19.986 1.00 1.00 MEMB H +ATOM 9140 H15C POPC 17 31.339 11.489 19.809 1.00 1.00 MEMB H +ATOM 9141 C11 POPC 17 32.456 14.166 19.380 1.00 1.00 MEMB C +ATOM 9142 H11A POPC 17 33.268 14.357 18.644 1.00 1.00 MEMB H +ATOM 9143 H11B POPC 17 32.122 15.171 19.758 1.00 1.00 MEMB H +ATOM 9144 P POPC 17 30.493 14.215 17.743 1.00 1.00 MEMB P +ATOM 9145 O13 POPC 17 30.832 15.654 17.710 1.00 1.00 MEMB O +ATOM 9146 O14 POPC 17 29.134 13.742 18.040 1.00 1.00 MEMB O +ATOM 9147 O12 POPC 17 31.429 13.447 18.742 1.00 1.00 MEMB O +ATOM 9148 O11 POPC 17 30.931 13.683 16.328 1.00 1.00 MEMB O +ATOM 9149 C1 POPC 17 31.341 12.360 16.128 1.00 1.00 MEMB C +ATOM 9150 HA POPC 17 30.583 11.650 16.530 1.00 1.00 MEMB H +ATOM 9151 HB POPC 17 32.312 12.225 16.639 1.00 1.00 MEMB H +ATOM 9152 C2 POPC 17 31.581 12.096 14.630 1.00 1.00 MEMB C +ATOM 9153 HS POPC 17 32.325 12.848 14.272 1.00 1.00 MEMB H +ATOM 9154 O21 POPC 17 30.361 12.157 13.894 1.00 1.00 MEMB O +ATOM 9155 C21 POPC 17 30.059 13.347 13.458 1.00 1.00 MEMB C +ATOM 9156 O22 POPC 17 30.714 14.372 13.566 1.00 1.00 MEMB O +ATOM 9157 C22 POPC 17 28.887 13.170 12.535 1.00 1.00 MEMB C +ATOM 9158 H2R POPC 17 27.896 13.127 12.990 1.00 1.00 MEMB H +ATOM 9159 H2S POPC 17 28.973 12.235 11.956 1.00 1.00 MEMB H +ATOM 9160 C3 POPC 17 32.167 10.680 14.428 1.00 1.00 MEMB C +ATOM 9161 HX POPC 17 31.411 9.980 14.846 1.00 1.00 MEMB H +ATOM 9162 HY POPC 17 33.111 10.574 15.001 1.00 1.00 MEMB H +ATOM 9163 O31 POPC 17 32.373 10.324 13.058 1.00 1.00 MEMB O +ATOM 9164 C31 POPC 17 33.226 11.089 12.405 1.00 1.00 MEMB C +ATOM 9165 O32 POPC 17 33.890 11.997 12.861 1.00 1.00 MEMB O +ATOM 9166 C32 POPC 17 33.160 10.640 10.984 1.00 1.00 MEMB C +ATOM 9167 H2X POPC 17 32.131 10.672 10.576 1.00 1.00 MEMB H +ATOM 9168 H2Y POPC 17 33.557 9.594 10.916 1.00 1.00 MEMB H +ATOM 9169 C23 POPC 17 28.837 14.341 11.626 1.00 1.00 MEMB C +ATOM 9170 H3R POPC 17 29.833 14.485 11.138 1.00 1.00 MEMB H +ATOM 9171 H3S POPC 17 28.643 15.288 12.159 1.00 1.00 MEMB H +ATOM 9172 C24 POPC 17 27.773 13.964 10.630 1.00 1.00 MEMB C +ATOM 9173 H4R POPC 17 27.143 14.839 10.479 1.00 1.00 MEMB H +ATOM 9174 H4S POPC 17 26.910 13.363 10.940 1.00 1.00 MEMB H +ATOM 9175 C25 POPC 17 28.530 13.635 9.352 1.00 1.00 MEMB C +ATOM 9176 H5R POPC 17 29.463 14.248 9.244 1.00 1.00 MEMB H +ATOM 9177 H5S POPC 17 27.828 13.784 8.519 1.00 1.00 MEMB H +ATOM 9178 C26 POPC 17 29.073 12.365 8.987 1.00 1.00 MEMB C +ATOM 9179 H6R POPC 17 29.887 12.162 9.712 1.00 1.00 MEMB H +ATOM 9180 H6S POPC 17 29.506 12.520 7.952 1.00 1.00 MEMB H +ATOM 9181 C27 POPC 17 27.856 11.484 8.947 1.00 1.00 MEMB C +ATOM 9182 H7R POPC 17 26.952 12.044 8.584 1.00 1.00 MEMB H +ATOM 9183 H7S POPC 17 27.653 11.206 10.003 1.00 1.00 MEMB H +ATOM 9184 C28 POPC 17 28.116 10.366 7.971 1.00 1.00 MEMB C +ATOM 9185 H8R POPC 17 28.167 10.821 6.951 1.00 1.00 MEMB H +ATOM 9186 H8S POPC 17 27.272 9.651 8.015 1.00 1.00 MEMB H +ATOM 9187 C29 POPC 17 29.425 9.791 8.442 1.00 1.00 MEMB C +ATOM 9188 H91 POPC 17 29.425 9.529 9.510 1.00 1.00 MEMB H +ATOM 9189 C210 POPC 17 30.576 9.700 7.760 1.00 1.00 MEMB C +ATOM 9190 H101 POPC 17 31.419 9.205 8.255 1.00 1.00 MEMB H +ATOM 9191 C211 POPC 17 30.841 10.132 6.343 1.00 1.00 MEMB C +ATOM 9192 H11R POPC 17 31.334 11.126 6.255 1.00 1.00 MEMB H +ATOM 9193 H11S POPC 17 29.891 10.183 5.758 1.00 1.00 MEMB H +ATOM 9194 C212 POPC 17 31.737 9.103 5.653 1.00 1.00 MEMB C +ATOM 9195 H12R POPC 17 31.499 8.104 5.927 1.00 1.00 MEMB H +ATOM 9196 H12S POPC 17 32.773 9.020 6.027 1.00 1.00 MEMB H +ATOM 9197 C213 POPC 17 31.436 9.105 4.151 1.00 1.00 MEMB C +ATOM 9198 H13R POPC 17 30.367 9.259 3.909 1.00 1.00 MEMB H +ATOM 9199 H13S POPC 17 31.709 8.114 3.733 1.00 1.00 MEMB H +ATOM 9200 C214 POPC 17 32.214 10.251 3.585 1.00 1.00 MEMB C +ATOM 9201 H14R POPC 17 33.117 9.832 3.985 1.00 1.00 MEMB H +ATOM 9202 H14S POPC 17 32.002 11.206 4.087 1.00 1.00 MEMB H +ATOM 9203 C215 POPC 17 32.320 10.310 2.083 1.00 1.00 MEMB C +ATOM 9204 H15R POPC 17 31.296 10.286 1.658 1.00 1.00 MEMB H +ATOM 9205 H15S POPC 17 32.795 9.376 1.882 1.00 1.00 MEMB H +ATOM 9206 C216 POPC 17 33.301 11.226 1.332 1.00 1.00 MEMB C +ATOM 9207 H16R POPC 17 34.330 11.479 1.579 1.00 1.00 MEMB H +ATOM 9208 H16S POPC 17 32.852 12.225 1.427 1.00 1.00 MEMB H +ATOM 9209 C217 POPC 17 33.602 10.639 -0.057 1.00 1.00 MEMB C +ATOM 9210 H17R POPC 17 32.598 10.256 -0.305 1.00 1.00 MEMB H +ATOM 9211 H17S POPC 17 34.028 9.677 -0.326 1.00 1.00 MEMB H +ATOM 9212 C218 POPC 17 34.341 11.699 -0.866 1.00 1.00 MEMB C +ATOM 9213 H18R POPC 17 35.259 11.939 -0.328 1.00 1.00 MEMB H +ATOM 9214 H18S POPC 17 33.863 12.671 -0.810 1.00 1.00 MEMB H +ATOM 9215 H18T POPC 17 34.446 11.598 -1.974 1.00 1.00 MEMB H +ATOM 9216 C33 POPC 17 34.026 11.513 10.119 1.00 1.00 MEMB C +ATOM 9217 H3X POPC 17 33.779 10.896 9.234 1.00 1.00 MEMB H +ATOM 9218 H3Y POPC 17 35.094 11.479 10.430 1.00 1.00 MEMB H +ATOM 9219 C34 POPC 17 33.613 12.896 9.621 1.00 1.00 MEMB C +ATOM 9220 H4X POPC 17 34.560 13.452 9.384 1.00 1.00 MEMB H +ATOM 9221 H4Y POPC 17 33.079 13.498 10.368 1.00 1.00 MEMB H +ATOM 9222 C35 POPC 17 32.802 12.831 8.325 1.00 1.00 MEMB C +ATOM 9223 H5X POPC 17 31.875 12.234 8.400 1.00 1.00 MEMB H +ATOM 9224 H5Y POPC 17 33.384 12.330 7.560 1.00 1.00 MEMB H +ATOM 9225 C36 POPC 17 32.640 14.213 7.745 1.00 1.00 MEMB C +ATOM 9226 H6X POPC 17 33.655 14.684 7.729 1.00 1.00 MEMB H +ATOM 9227 H6Y POPC 17 31.969 14.798 8.400 1.00 1.00 MEMB H +ATOM 9228 C37 POPC 17 32.176 14.187 6.308 1.00 1.00 MEMB C +ATOM 9229 H7X POPC 17 31.229 13.612 6.173 1.00 1.00 MEMB H +ATOM 9230 H7Y POPC 17 32.964 13.662 5.720 1.00 1.00 MEMB H +ATOM 9231 C38 POPC 17 31.961 15.605 5.801 1.00 1.00 MEMB C +ATOM 9232 H8X POPC 17 32.896 16.204 5.765 1.00 1.00 MEMB H +ATOM 9233 H8Y POPC 17 31.199 16.112 6.435 1.00 1.00 MEMB H +ATOM 9234 C39 POPC 17 31.474 15.523 4.394 1.00 1.00 MEMB C +ATOM 9235 H9X POPC 17 31.325 16.539 3.963 1.00 1.00 MEMB H +ATOM 9236 H9Y POPC 17 30.479 15.034 4.461 1.00 1.00 MEMB H +ATOM 9237 C310 POPC 17 32.465 14.733 3.544 1.00 1.00 MEMB C +ATOM 9238 H10X POPC 17 32.554 13.656 3.805 1.00 1.00 MEMB H +ATOM 9239 H10Y POPC 17 33.454 15.234 3.507 1.00 1.00 MEMB H +ATOM 9240 C311 POPC 17 31.944 14.664 2.186 1.00 1.00 MEMB C +ATOM 9241 H11X POPC 17 32.684 14.472 1.391 1.00 1.00 MEMB H +ATOM 9242 H11Y POPC 17 31.587 15.706 1.983 1.00 1.00 MEMB H +ATOM 9243 C312 POPC 17 30.873 13.620 2.120 1.00 1.00 MEMB C +ATOM 9244 H12X POPC 17 30.154 13.744 2.972 1.00 1.00 MEMB H +ATOM 9245 H12Y POPC 17 30.792 12.536 2.363 1.00 1.00 MEMB H +ATOM 9246 C313 POPC 17 30.534 13.789 0.625 1.00 1.00 MEMB C +ATOM 9247 H13X POPC 17 29.569 13.264 0.710 1.00 1.00 MEMB H +ATOM 9248 H13Y POPC 17 31.331 13.612 0.145 1.00 1.00 MEMB H +ATOM 9249 C314 POPC 17 31.082 14.889 -0.705 1.00 1.00 MEMB C +ATOM 9250 H14X POPC 17 32.046 15.291 -0.484 1.00 1.00 MEMB H +ATOM 9251 H14Y POPC 17 30.540 15.819 -0.746 1.00 1.00 MEMB H +ATOM 9252 C315 POPC 17 31.096 15.015 -2.375 1.00 1.00 MEMB C +ATOM 9253 H15X POPC 17 31.290 15.986 -2.853 1.00 1.00 MEMB H +ATOM 9254 H15Y POPC 17 30.037 15.132 -2.329 1.00 1.00 MEMB H +ATOM 9255 C316 POPC 17 31.484 14.102 -3.657 1.00 1.00 MEMB C +ATOM 9256 H16X POPC 17 31.138 13.035 -3.872 1.00 1.00 MEMB H +ATOM 9257 H16Y POPC 17 32.328 13.778 -3.097 1.00 1.00 MEMB H +ATOM 9258 H16Z POPC 17 30.427 13.944 -3.671 1.00 1.00 MEMB H +ATOM 9259 N POPC 18 30.917 5.753 20.221 1.00 1.00 MEMB N +ATOM 9260 C12 POPC 18 31.244 5.631 18.738 1.00 1.00 MEMB C +ATOM 9261 H12A POPC 18 30.910 6.509 18.209 1.00 1.00 MEMB H +ATOM 9262 H12B POPC 18 30.688 4.778 18.332 1.00 1.00 MEMB H +ATOM 9263 C13 POPC 18 29.442 5.934 20.405 1.00 1.00 MEMB C +ATOM 9264 H13A POPC 18 28.897 5.062 20.056 1.00 1.00 MEMB H +ATOM 9265 H13B POPC 18 29.192 6.090 21.442 1.00 1.00 MEMB H +ATOM 9266 H13C POPC 18 29.071 6.790 19.850 1.00 1.00 MEMB H +ATOM 9267 C14 POPC 18 31.313 4.469 20.873 1.00 1.00 MEMB C +ATOM 9268 H14A POPC 18 31.158 4.466 21.933 1.00 1.00 MEMB H +ATOM 9269 H14B POPC 18 30.775 3.641 20.412 1.00 1.00 MEMB H +ATOM 9270 H14C POPC 18 32.358 4.255 20.629 1.00 1.00 MEMB H +ATOM 9271 C15 POPC 18 31.657 6.884 20.858 1.00 1.00 MEMB C +ATOM 9272 H15A POPC 18 31.230 7.837 20.562 1.00 1.00 MEMB H +ATOM 9273 H15B POPC 18 32.706 6.846 20.575 1.00 1.00 MEMB H +ATOM 9274 H15C POPC 18 31.594 6.817 21.942 1.00 1.00 MEMB H +ATOM 9275 C11 POPC 18 32.720 5.389 18.339 1.00 1.00 MEMB C +ATOM 9276 H11A POPC 18 33.375 6.211 18.699 1.00 1.00 MEMB H +ATOM 9277 H11B POPC 18 32.772 5.430 17.219 1.00 1.00 MEMB H +ATOM 9278 P POPC 18 32.972 2.805 18.024 1.00 1.00 MEMB P +ATOM 9279 O13 POPC 18 31.526 2.687 17.744 1.00 1.00 MEMB O +ATOM 9280 O14 POPC 18 33.738 1.690 18.628 1.00 1.00 MEMB O +ATOM 9281 O12 POPC 18 33.218 4.149 18.855 1.00 1.00 MEMB O +ATOM 9282 O11 POPC 18 33.670 3.153 16.678 1.00 1.00 MEMB O +ATOM 9283 C1 POPC 18 34.903 3.827 16.614 1.00 1.00 MEMB C +ATOM 9284 HA POPC 18 35.717 3.136 16.912 1.00 1.00 MEMB H +ATOM 9285 HB POPC 18 35.028 4.645 17.365 1.00 1.00 MEMB H +ATOM 9286 C2 POPC 18 35.046 4.465 15.197 1.00 1.00 MEMB C +ATOM 9287 HS POPC 18 35.920 5.011 15.314 1.00 1.00 MEMB H +ATOM 9288 O21 POPC 18 34.038 5.344 14.843 1.00 1.00 MEMB O +ATOM 9289 C21 POPC 18 34.199 6.021 13.716 1.00 1.00 MEMB C +ATOM 9290 O22 POPC 18 35.125 6.082 12.931 1.00 1.00 MEMB O +ATOM 9291 C22 POPC 18 32.975 6.813 13.626 1.00 1.00 MEMB C +ATOM 9292 H2R POPC 18 33.251 7.755 13.116 1.00 1.00 MEMB H +ATOM 9293 H2S POPC 18 32.640 7.031 14.664 1.00 1.00 MEMB H +ATOM 9294 C3 POPC 18 35.176 3.573 13.981 1.00 1.00 MEMB C +ATOM 9295 HX POPC 18 36.022 3.131 14.426 1.00 1.00 MEMB H +ATOM 9296 HY POPC 18 35.632 3.943 13.034 1.00 1.00 MEMB H +ATOM 9297 O31 POPC 18 34.089 2.660 13.809 1.00 1.00 MEMB O +ATOM 9298 C31 POPC 18 34.597 1.615 13.202 1.00 1.00 MEMB C +ATOM 9299 O32 POPC 18 35.690 1.639 12.641 1.00 1.00 MEMB O +ATOM 9300 C32 POPC 18 33.640 0.436 13.310 1.00 1.00 MEMB C +ATOM 9301 H2X POPC 18 32.647 0.865 13.516 1.00 1.00 MEMB H +ATOM 9302 H2Y POPC 18 33.770 -0.268 14.142 1.00 1.00 MEMB H +ATOM 9303 C23 POPC 18 32.031 5.870 12.890 1.00 1.00 MEMB C +ATOM 9304 H3R POPC 18 31.014 6.291 12.993 1.00 1.00 MEMB H +ATOM 9305 H3S POPC 18 32.023 4.857 13.374 1.00 1.00 MEMB H +ATOM 9306 C24 POPC 18 32.403 5.785 11.407 1.00 1.00 MEMB C +ATOM 9307 H4R POPC 18 33.419 5.353 11.242 1.00 1.00 MEMB H +ATOM 9308 H4S POPC 18 32.426 6.842 11.057 1.00 1.00 MEMB H +ATOM 9309 C25 POPC 18 31.407 5.022 10.533 1.00 1.00 MEMB C +ATOM 9310 H5R POPC 18 30.405 5.470 10.712 1.00 1.00 MEMB H +ATOM 9311 H5S POPC 18 31.367 3.946 10.813 1.00 1.00 MEMB H +ATOM 9312 C26 POPC 18 31.828 5.133 9.059 1.00 1.00 MEMB C +ATOM 9313 H6R POPC 18 32.778 4.565 8.937 1.00 1.00 MEMB H +ATOM 9314 H6S POPC 18 32.050 6.201 8.834 1.00 1.00 MEMB H +ATOM 9315 C27 POPC 18 30.804 4.595 8.047 1.00 1.00 MEMB C +ATOM 9316 H7R POPC 18 30.443 3.597 8.369 1.00 1.00 MEMB H +ATOM 9317 H7S POPC 18 31.325 4.448 7.068 1.00 1.00 MEMB H +ATOM 9318 C28 POPC 18 29.596 5.524 7.882 1.00 1.00 MEMB C +ATOM 9319 H8R POPC 18 29.353 6.005 8.855 1.00 1.00 MEMB H +ATOM 9320 H8S POPC 18 28.704 5.005 7.492 1.00 1.00 MEMB H +ATOM 9321 C29 POPC 18 29.997 6.583 6.940 1.00 1.00 MEMB C +ATOM 9322 H91 POPC 18 30.900 7.088 7.317 1.00 1.00 MEMB H +ATOM 9323 C210 POPC 18 29.436 6.933 5.764 1.00 1.00 MEMB C +ATOM 9324 H101 POPC 18 29.794 7.787 5.204 1.00 1.00 MEMB H +ATOM 9325 C211 POPC 18 28.268 6.429 5.031 1.00 1.00 MEMB C +ATOM 9326 H11R POPC 18 27.553 7.280 5.041 1.00 1.00 MEMB H +ATOM 9327 H11S POPC 18 27.830 5.566 5.557 1.00 1.00 MEMB H +ATOM 9328 C212 POPC 18 28.572 6.112 3.550 1.00 1.00 MEMB C +ATOM 9329 H12R POPC 18 28.827 7.039 2.985 1.00 1.00 MEMB H +ATOM 9330 H12S POPC 18 27.608 5.723 3.152 1.00 1.00 MEMB H +ATOM 9331 C213 POPC 18 29.659 5.056 3.271 1.00 1.00 MEMB C +ATOM 9332 H13R POPC 18 29.724 4.356 4.131 1.00 1.00 MEMB H +ATOM 9333 H13S POPC 18 30.652 5.549 3.157 1.00 1.00 MEMB H +ATOM 9334 C214 POPC 18 29.374 4.264 1.985 1.00 1.00 MEMB C +ATOM 9335 H14R POPC 18 29.351 4.976 1.127 1.00 1.00 MEMB H +ATOM 9336 H14S POPC 18 28.377 3.771 2.037 1.00 1.00 MEMB H +ATOM 9337 C215 POPC 18 30.439 3.207 1.667 1.00 1.00 MEMB C +ATOM 9338 H15R POPC 18 31.441 3.670 1.686 1.00 1.00 MEMB H +ATOM 9339 H15S POPC 18 30.233 2.883 0.624 1.00 1.00 MEMB H +ATOM 9340 C216 POPC 18 30.470 1.999 2.636 1.00 1.00 MEMB C +ATOM 9341 H16R POPC 18 29.424 1.678 2.832 1.00 1.00 MEMB H +ATOM 9342 H16S POPC 18 30.926 2.346 3.586 1.00 1.00 MEMB H +ATOM 9343 C217 POPC 18 31.258 0.746 2.174 1.00 1.00 MEMB C +ATOM 9344 H17R POPC 18 31.277 -0.035 2.930 1.00 1.00 MEMB H +ATOM 9345 H17S POPC 18 32.304 1.057 1.893 1.00 1.00 MEMB H +ATOM 9346 C218 POPC 18 30.638 0.092 0.978 1.00 1.00 MEMB C +ATOM 9347 H18R POPC 18 31.251 -0.726 0.522 1.00 1.00 MEMB H +ATOM 9348 H18S POPC 18 30.785 1.082 0.547 1.00 1.00 MEMB H +ATOM 9349 H18T POPC 18 29.552 -0.150 0.997 1.00 1.00 MEMB H +ATOM 9350 C33 POPC 18 33.749 -0.279 11.977 1.00 1.00 MEMB C +ATOM 9351 H3X POPC 18 32.905 -0.985 11.881 1.00 1.00 MEMB H +ATOM 9352 H3Y POPC 18 34.655 -0.894 11.875 1.00 1.00 MEMB H +ATOM 9353 C34 POPC 18 33.763 0.761 10.860 1.00 1.00 MEMB C +ATOM 9354 H4X POPC 18 34.697 1.355 10.765 1.00 1.00 MEMB H +ATOM 9355 H4Y POPC 18 32.960 1.497 11.076 1.00 1.00 MEMB H +ATOM 9356 C35 POPC 18 33.612 0.111 9.528 1.00 1.00 MEMB C +ATOM 9357 H5X POPC 18 32.680 -0.422 9.633 1.00 1.00 MEMB H +ATOM 9358 H5Y POPC 18 34.369 -0.673 9.323 1.00 1.00 MEMB H +ATOM 9359 C36 POPC 18 33.555 1.166 8.441 1.00 1.00 MEMB C +ATOM 9360 H6X POPC 18 34.584 1.578 8.353 1.00 1.00 MEMB H +ATOM 9361 H6Y POPC 18 32.878 1.999 8.745 1.00 1.00 MEMB H +ATOM 9362 C37 POPC 18 33.071 0.579 7.122 1.00 1.00 MEMB C +ATOM 9363 H7X POPC 18 31.983 0.395 7.166 1.00 1.00 MEMB H +ATOM 9364 H7Y POPC 18 33.554 -0.408 6.961 1.00 1.00 MEMB H +ATOM 9365 C38 POPC 18 33.242 1.526 5.940 1.00 1.00 MEMB C +ATOM 9366 H8X POPC 18 32.586 2.407 6.123 1.00 1.00 MEMB H +ATOM 9367 H8Y POPC 18 32.872 0.996 5.034 1.00 1.00 MEMB H +ATOM 9368 C39 POPC 18 34.686 1.969 5.696 1.00 1.00 MEMB C +ATOM 9369 H9X POPC 18 35.299 1.053 5.542 1.00 1.00 MEMB H +ATOM 9370 H9Y POPC 18 35.092 2.502 6.584 1.00 1.00 MEMB H +ATOM 9371 C310 POPC 18 34.840 2.852 4.453 1.00 1.00 MEMB C +ATOM 9372 H10X POPC 18 34.490 2.292 3.557 1.00 1.00 MEMB H +ATOM 9373 H10Y POPC 18 35.921 3.088 4.321 1.00 1.00 MEMB H +ATOM 9374 C311 POPC 18 34.090 4.184 4.513 1.00 1.00 MEMB C +ATOM 9375 H11X POPC 18 34.483 4.770 5.374 1.00 1.00 MEMB H +ATOM 9376 H11Y POPC 18 33.000 4.021 4.670 1.00 1.00 MEMB H +ATOM 9377 C312 POPC 18 34.322 4.987 3.234 1.00 1.00 MEMB C +ATOM 9378 H12X POPC 18 33.725 4.555 2.403 1.00 1.00 MEMB H +ATOM 9379 H12Y POPC 18 35.392 4.919 2.938 1.00 1.00 MEMB H +ATOM 9380 C313 POPC 18 33.971 6.455 3.401 1.00 1.00 MEMB C +ATOM 9381 H13X POPC 18 34.536 6.904 4.249 1.00 1.00 MEMB H +ATOM 9382 H13Y POPC 18 32.888 6.529 3.633 1.00 1.00 MEMB H +ATOM 9383 C314 POPC 18 34.275 7.230 2.132 1.00 1.00 MEMB C +ATOM 9384 H14X POPC 18 35.218 6.896 1.652 1.00 1.00 MEMB H +ATOM 9385 H14Y POPC 18 34.473 8.274 2.430 1.00 1.00 MEMB H +ATOM 9386 C315 POPC 18 33.056 7.270 1.199 1.00 1.00 MEMB C +ATOM 9387 H15X POPC 18 33.253 8.086 0.471 1.00 1.00 MEMB H +ATOM 9388 H15Y POPC 18 32.160 7.579 1.777 1.00 1.00 MEMB H +ATOM 9389 C316 POPC 18 32.640 6.045 0.435 1.00 1.00 MEMB C +ATOM 9390 H16X POPC 18 32.293 5.240 1.069 1.00 1.00 MEMB H +ATOM 9391 H16Y POPC 18 33.523 5.598 -0.043 1.00 1.00 MEMB H +ATOM 9392 H16Z POPC 18 31.878 6.353 -0.324 1.00 1.00 MEMB H +ATOM 9393 N POPC 19 -20.778 -26.257 17.391 1.00 1.00 MEMB N +ATOM 9394 C12 POPC 19 -20.061 -25.377 18.429 1.00 1.00 MEMB C +ATOM 9395 H12A POPC 19 -19.375 -24.696 17.943 1.00 1.00 MEMB H +ATOM 9396 H12B POPC 19 -19.441 -25.965 19.109 1.00 1.00 MEMB H +ATOM 9397 C13 POPC 19 -19.910 -26.601 16.303 1.00 1.00 MEMB C +ATOM 9398 H13A POPC 19 -18.994 -26.017 16.197 1.00 1.00 MEMB H +ATOM 9399 H13B POPC 19 -19.590 -27.327 17.025 1.00 1.00 MEMB H +ATOM 9400 H13C POPC 19 -20.023 -27.407 15.581 1.00 1.00 MEMB H +ATOM 9401 C14 POPC 19 -21.324 -27.511 18.060 1.00 1.00 MEMB C +ATOM 9402 H14A POPC 19 -22.214 -27.242 18.627 1.00 1.00 MEMB H +ATOM 9403 H14B POPC 19 -21.545 -28.317 17.376 1.00 1.00 MEMB H +ATOM 9404 H14C POPC 19 -20.658 -27.920 18.834 1.00 1.00 MEMB H +ATOM 9405 C15 POPC 19 -21.572 -25.602 16.377 1.00 1.00 MEMB C +ATOM 9406 H15A POPC 19 -21.926 -26.407 15.736 1.00 1.00 MEMB H +ATOM 9407 H15B POPC 19 -20.854 -25.048 15.757 1.00 1.00 MEMB H +ATOM 9408 H15C POPC 19 -22.330 -24.967 16.766 1.00 1.00 MEMB H +ATOM 9409 C11 POPC 19 -20.972 -24.578 19.350 1.00 1.00 MEMB C +ATOM 9410 H11A POPC 19 -21.573 -23.930 18.666 1.00 1.00 MEMB H +ATOM 9411 H11B POPC 19 -20.394 -23.887 20.010 1.00 1.00 MEMB H +ATOM 9412 P POPC 19 -23.136 -24.855 20.655 1.00 1.00 MEMB P +ATOM 9413 O13 POPC 19 -22.991 -23.391 20.721 1.00 1.00 MEMB O +ATOM 9414 O14 POPC 19 -23.554 -25.515 21.910 1.00 1.00 MEMB O +ATOM 9415 O12 POPC 19 -21.747 -25.485 20.150 1.00 1.00 MEMB O +ATOM 9416 O11 POPC 19 -24.079 -25.246 19.439 1.00 1.00 MEMB O +ATOM 9417 C1 POPC 19 -24.371 -24.458 18.281 1.00 1.00 MEMB C +ATOM 9418 HA POPC 19 -23.464 -24.159 17.713 1.00 1.00 MEMB H +ATOM 9419 HB POPC 19 -24.898 -23.518 18.554 1.00 1.00 MEMB H +ATOM 9420 C2 POPC 19 -25.299 -25.276 17.353 1.00 1.00 MEMB C +ATOM 9421 HS POPC 19 -26.125 -25.638 18.013 1.00 1.00 MEMB H +ATOM 9422 O21 POPC 19 -24.516 -26.376 16.836 1.00 1.00 MEMB O +ATOM 9423 C21 POPC 19 -25.253 -27.261 16.208 1.00 1.00 MEMB C +ATOM 9424 O22 POPC 19 -26.467 -27.202 16.121 1.00 1.00 MEMB O +ATOM 9425 C22 POPC 19 -24.331 -28.384 15.700 1.00 1.00 MEMB C +ATOM 9426 H2R POPC 19 -24.498 -29.234 16.391 1.00 1.00 MEMB H +ATOM 9427 H2S POPC 19 -23.287 -28.049 15.766 1.00 1.00 MEMB H +ATOM 9428 C3 POPC 19 -25.896 -24.393 16.207 1.00 1.00 MEMB C +ATOM 9429 HX POPC 19 -26.482 -23.589 16.704 1.00 1.00 MEMB H +ATOM 9430 HY POPC 19 -26.635 -24.935 15.573 1.00 1.00 MEMB H +ATOM 9431 O31 POPC 19 -24.845 -23.778 15.440 1.00 1.00 MEMB O +ATOM 9432 C31 POPC 19 -24.444 -24.431 14.357 1.00 1.00 MEMB C +ATOM 9433 O32 POPC 19 -24.978 -25.413 13.874 1.00 1.00 MEMB O +ATOM 9434 C32 POPC 19 -23.176 -23.777 13.808 1.00 1.00 MEMB C +ATOM 9435 H2X POPC 19 -22.434 -24.568 13.579 1.00 1.00 MEMB H +ATOM 9436 H2Y POPC 19 -22.768 -23.080 14.568 1.00 1.00 MEMB H +ATOM 9437 C23 POPC 19 -24.583 -28.743 14.227 1.00 1.00 MEMB C +ATOM 9438 H3R POPC 19 -24.809 -27.864 13.592 1.00 1.00 MEMB H +ATOM 9439 H3S POPC 19 -25.477 -29.319 14.284 1.00 1.00 MEMB H +ATOM 9440 C24 POPC 19 -23.671 -29.727 13.498 1.00 1.00 MEMB C +ATOM 9441 H4R POPC 19 -24.232 -30.151 12.623 1.00 1.00 MEMB H +ATOM 9442 H4S POPC 19 -23.447 -30.584 14.165 1.00 1.00 MEMB H +ATOM 9443 C25 POPC 19 -22.435 -29.009 12.972 1.00 1.00 MEMB C +ATOM 9444 H5R POPC 19 -21.697 -29.763 12.623 1.00 1.00 MEMB H +ATOM 9445 H5S POPC 19 -21.991 -28.450 13.823 1.00 1.00 MEMB H +ATOM 9446 C26 POPC 19 -22.755 -28.034 11.818 1.00 1.00 MEMB C +ATOM 9447 H6R POPC 19 -23.315 -27.152 12.208 1.00 1.00 MEMB H +ATOM 9448 H6S POPC 19 -23.414 -28.545 11.080 1.00 1.00 MEMB H +ATOM 9449 C27 POPC 19 -21.503 -27.523 11.092 1.00 1.00 MEMB C +ATOM 9450 H7R POPC 19 -20.799 -28.367 10.922 1.00 1.00 MEMB H +ATOM 9451 H7S POPC 19 -21.004 -26.794 11.770 1.00 1.00 MEMB H +ATOM 9452 C28 POPC 19 -21.783 -26.825 9.741 1.00 1.00 MEMB C +ATOM 9453 H8R POPC 19 -20.812 -26.436 9.358 1.00 1.00 MEMB H +ATOM 9454 H8S POPC 19 -22.424 -25.942 9.941 1.00 1.00 MEMB H +ATOM 9455 C29 POPC 19 -22.408 -27.728 8.705 1.00 1.00 MEMB C +ATOM 9456 H91 POPC 19 -21.920 -28.709 8.604 1.00 1.00 MEMB H +ATOM 9457 C210 POPC 19 -23.491 -27.468 7.946 1.00 1.00 MEMB C +ATOM 9458 H101 POPC 19 -23.850 -28.247 7.256 1.00 1.00 MEMB H +ATOM 9459 C211 POPC 19 -24.327 -26.213 7.960 1.00 1.00 MEMB C +ATOM 9460 H11R POPC 19 -23.899 -25.458 7.263 1.00 1.00 MEMB H +ATOM 9461 H11S POPC 19 -24.350 -25.748 8.969 1.00 1.00 MEMB H +ATOM 9462 C212 POPC 19 -25.786 -26.467 7.543 1.00 1.00 MEMB C +ATOM 9463 H12R POPC 19 -26.272 -27.117 8.300 1.00 1.00 MEMB H +ATOM 9464 H12S POPC 19 -25.819 -27.015 6.574 1.00 1.00 MEMB H +ATOM 9465 C213 POPC 19 -26.564 -25.147 7.446 1.00 1.00 MEMB C +ATOM 9466 H13R POPC 19 -26.283 -24.471 8.281 1.00 1.00 MEMB H +ATOM 9467 H13S POPC 19 -27.665 -25.320 7.465 1.00 1.00 MEMB H +ATOM 9468 C214 POPC 19 -26.254 -24.410 6.172 1.00 1.00 MEMB C +ATOM 9469 H14R POPC 19 -25.167 -24.390 5.933 1.00 1.00 MEMB H +ATOM 9470 H14S POPC 19 -26.629 -23.359 6.193 1.00 1.00 MEMB H +ATOM 9471 C215 POPC 19 -26.903 -25.090 5.031 1.00 1.00 MEMB C +ATOM 9472 H15R POPC 19 -28.011 -25.233 5.144 1.00 1.00 MEMB H +ATOM 9473 H15S POPC 19 -26.499 -26.110 4.818 1.00 1.00 MEMB H +ATOM 9474 C216 POPC 19 -26.697 -24.144 3.885 1.00 1.00 MEMB C +ATOM 9475 H16R POPC 19 -27.598 -23.493 3.826 1.00 1.00 MEMB H +ATOM 9476 H16S POPC 19 -26.565 -24.999 3.188 1.00 1.00 MEMB H +ATOM 9477 C217 POPC 19 -25.492 -23.345 3.396 1.00 1.00 MEMB C +ATOM 9478 H17R POPC 19 -25.162 -22.602 4.122 1.00 1.00 MEMB H +ATOM 9479 H17S POPC 19 -25.839 -22.873 2.424 1.00 1.00 MEMB H +ATOM 9480 C218 POPC 19 -24.406 -24.253 2.964 1.00 1.00 MEMB C +ATOM 9481 H18R POPC 19 -24.241 -25.074 3.706 1.00 1.00 MEMB H +ATOM 9482 H18S POPC 19 -23.463 -23.897 2.526 1.00 1.00 MEMB H +ATOM 9483 H18T POPC 19 -24.916 -24.648 2.058 1.00 1.00 MEMB H +ATOM 9484 C33 POPC 19 -23.431 -22.970 12.538 1.00 1.00 MEMB C +ATOM 9485 H3X POPC 19 -24.169 -22.159 12.776 1.00 1.00 MEMB H +ATOM 9486 H3Y POPC 19 -23.915 -23.614 11.774 1.00 1.00 MEMB H +ATOM 9487 C34 POPC 19 -22.110 -22.359 12.000 1.00 1.00 MEMB C +ATOM 9488 H4X POPC 19 -21.231 -23.017 12.000 1.00 1.00 MEMB H +ATOM 9489 H4Y POPC 19 -21.892 -21.458 12.631 1.00 1.00 MEMB H +ATOM 9490 C35 POPC 19 -22.266 -21.837 10.581 1.00 1.00 MEMB C +ATOM 9491 H5X POPC 19 -21.574 -21.033 10.248 1.00 1.00 MEMB H +ATOM 9492 H5Y POPC 19 -23.180 -21.435 10.954 1.00 1.00 MEMB H +ATOM 9493 C36 POPC 19 -22.878 -22.638 9.453 1.00 1.00 MEMB C +ATOM 9494 H6X POPC 19 -23.347 -21.988 8.676 1.00 1.00 MEMB H +ATOM 9495 H6Y POPC 19 -23.710 -23.270 9.829 1.00 1.00 MEMB H +ATOM 9496 C37 POPC 19 -21.798 -23.483 8.848 1.00 1.00 MEMB C +ATOM 9497 H7X POPC 19 -22.286 -24.040 8.027 1.00 1.00 MEMB H +ATOM 9498 H7Y POPC 19 -21.461 -24.172 9.653 1.00 1.00 MEMB H +ATOM 9499 C38 POPC 19 -20.534 -22.772 8.355 1.00 1.00 MEMB C +ATOM 9500 H8X POPC 19 -20.026 -22.209 9.174 1.00 1.00 MEMB H +ATOM 9501 H8Y POPC 19 -20.777 -22.052 7.546 1.00 1.00 MEMB H +ATOM 9502 C39 POPC 19 -19.573 -23.847 7.846 1.00 1.00 MEMB C +ATOM 9503 H9X POPC 19 -19.451 -24.611 8.652 1.00 1.00 MEMB H +ATOM 9504 H9Y POPC 19 -18.567 -23.419 7.656 1.00 1.00 MEMB H +ATOM 9505 C310 POPC 19 -20.075 -24.511 6.551 1.00 1.00 MEMB C +ATOM 9506 H10X POPC 19 -19.815 -23.853 5.698 1.00 1.00 MEMB H +ATOM 9507 H10Y POPC 19 -21.166 -24.704 6.556 1.00 1.00 MEMB H +ATOM 9508 C311 POPC 19 -19.421 -25.859 6.361 1.00 1.00 MEMB C +ATOM 9509 H11X POPC 19 -19.626 -26.417 7.303 1.00 1.00 MEMB H +ATOM 9510 H11Y POPC 19 -18.335 -25.652 6.285 1.00 1.00 MEMB H +ATOM 9511 C312 POPC 19 -19.892 -26.723 5.177 1.00 1.00 MEMB C +ATOM 9512 H12X POPC 19 -20.890 -27.153 5.370 1.00 1.00 MEMB H +ATOM 9513 H12Y POPC 19 -19.278 -27.635 5.034 1.00 1.00 MEMB H +ATOM 9514 C313 POPC 19 -19.776 -26.063 3.821 1.00 1.00 MEMB C +ATOM 9515 H13X POPC 19 -18.748 -25.656 3.649 1.00 1.00 MEMB H +ATOM 9516 H13Y POPC 19 -20.429 -25.175 3.806 1.00 1.00 MEMB H +ATOM 9517 C314 POPC 19 -20.155 -27.113 2.757 1.00 1.00 MEMB C +ATOM 9518 H14X POPC 19 -21.201 -27.403 2.825 1.00 1.00 MEMB H +ATOM 9519 H14Y POPC 19 -19.536 -28.030 2.900 1.00 1.00 MEMB H +ATOM 9520 C315 POPC 19 -19.987 -26.513 1.390 1.00 1.00 MEMB C +ATOM 9521 H15X POPC 19 -18.937 -26.696 1.202 1.00 1.00 MEMB H +ATOM 9522 H15Y POPC 19 -20.195 -25.430 1.520 1.00 1.00 MEMB H +ATOM 9523 C316 POPC 19 -20.513 -27.037 0.072 1.00 1.00 MEMB C +ATOM 9524 H16X POPC 19 -20.036 -28.010 -0.174 1.00 1.00 MEMB H +ATOM 9525 H16Y POPC 19 -20.155 -26.348 -0.723 1.00 1.00 MEMB H +ATOM 9526 H16Z POPC 19 -21.608 -27.024 0.033 1.00 1.00 MEMB H +ATOM 9527 N POPC 20 22.944 26.564 21.021 1.00 1.00 MEMB N +ATOM 9528 C12 POPC 20 23.630 25.903 19.834 1.00 1.00 MEMB C +ATOM 9529 H12A POPC 20 23.626 24.835 20.003 1.00 1.00 MEMB H +ATOM 9530 H12B POPC 20 24.653 26.240 19.761 1.00 1.00 MEMB H +ATOM 9531 C13 POPC 20 22.416 27.891 20.578 1.00 1.00 MEMB C +ATOM 9532 H13A POPC 20 21.732 27.771 19.739 1.00 1.00 MEMB H +ATOM 9533 H13B POPC 20 21.940 28.430 21.380 1.00 1.00 MEMB H +ATOM 9534 H13C POPC 20 23.222 28.534 20.236 1.00 1.00 MEMB H +ATOM 9535 C14 POPC 20 21.835 25.669 21.462 1.00 1.00 MEMB C +ATOM 9536 H14A POPC 20 21.381 25.181 20.599 1.00 1.00 MEMB H +ATOM 9537 H14B POPC 20 22.203 24.922 22.152 1.00 1.00 MEMB H +ATOM 9538 H14C POPC 20 21.060 26.237 21.962 1.00 1.00 MEMB H +ATOM 9539 C15 POPC 20 23.808 26.772 22.231 1.00 1.00 MEMB C +ATOM 9540 H15A POPC 20 24.833 26.968 21.953 1.00 1.00 MEMB H +ATOM 9541 H15B POPC 20 23.768 25.915 22.892 1.00 1.00 MEMB H +ATOM 9542 H15C POPC 20 23.429 27.629 22.789 1.00 1.00 MEMB H +ATOM 9543 C11 POPC 20 22.977 26.098 18.437 1.00 1.00 MEMB C +ATOM 9544 H11A POPC 20 23.579 25.550 17.678 1.00 1.00 MEMB H +ATOM 9545 H11B POPC 20 22.993 27.179 18.150 1.00 1.00 MEMB H +ATOM 9546 P POPC 20 20.850 25.677 17.065 1.00 1.00 MEMB P +ATOM 9547 O13 POPC 20 21.564 26.657 16.220 1.00 1.00 MEMB O +ATOM 9548 O14 POPC 20 19.455 25.944 17.420 1.00 1.00 MEMB O +ATOM 9549 O12 POPC 20 21.653 25.580 18.429 1.00 1.00 MEMB O +ATOM 9550 O11 POPC 20 21.044 24.253 16.463 1.00 1.00 MEMB O +ATOM 9551 C1 POPC 20 21.110 23.101 17.287 1.00 1.00 MEMB C +ATOM 9552 HA POPC 20 20.283 23.063 18.032 1.00 1.00 MEMB H +ATOM 9553 HB POPC 20 22.071 23.111 17.853 1.00 1.00 MEMB H +ATOM 9554 C2 POPC 20 20.990 21.856 16.359 1.00 1.00 MEMB C +ATOM 9555 HS POPC 20 21.367 20.969 16.928 1.00 1.00 MEMB H +ATOM 9556 O21 POPC 20 21.689 22.006 15.113 1.00 1.00 MEMB O +ATOM 9557 C21 POPC 20 22.903 22.219 15.387 1.00 1.00 MEMB C +ATOM 9558 O22 POPC 20 23.465 21.782 16.386 1.00 1.00 MEMB O +ATOM 9559 C22 POPC 20 23.579 23.082 14.333 1.00 1.00 MEMB C +ATOM 9560 H2R POPC 20 23.636 22.590 13.341 1.00 1.00 MEMB H +ATOM 9561 H2S POPC 20 24.543 23.140 14.870 1.00 1.00 MEMB H +ATOM 9562 C3 POPC 20 19.551 21.594 15.936 1.00 1.00 MEMB C +ATOM 9563 HX POPC 20 18.989 21.289 16.834 1.00 1.00 MEMB H +ATOM 9564 HY POPC 20 19.581 20.738 15.263 1.00 1.00 MEMB H +ATOM 9565 O31 POPC 20 18.935 22.730 15.297 1.00 1.00 MEMB O +ATOM 9566 C31 POPC 20 19.239 22.949 14.014 1.00 1.00 MEMB C +ATOM 9567 O32 POPC 20 19.717 22.144 13.241 1.00 1.00 MEMB O +ATOM 9568 C32 POPC 20 18.810 24.346 13.594 1.00 1.00 MEMB C +ATOM 9569 H2X POPC 20 18.725 24.967 14.506 1.00 1.00 MEMB H +ATOM 9570 H2Y POPC 20 17.806 24.271 13.129 1.00 1.00 MEMB H +ATOM 9571 C23 POPC 20 23.344 24.585 14.305 1.00 1.00 MEMB C +ATOM 9572 H3R POPC 20 23.519 24.927 15.354 1.00 1.00 MEMB H +ATOM 9573 H3S POPC 20 22.285 24.750 14.034 1.00 1.00 MEMB H +ATOM 9574 C24 POPC 20 24.299 25.411 13.410 1.00 1.00 MEMB C +ATOM 9575 H4R POPC 20 24.578 24.905 12.460 1.00 1.00 MEMB H +ATOM 9576 H4S POPC 20 25.243 25.615 13.959 1.00 1.00 MEMB H +ATOM 9577 C25 POPC 20 23.613 26.755 13.137 1.00 1.00 MEMB C +ATOM 9578 H5R POPC 20 23.270 27.110 14.139 1.00 1.00 MEMB H +ATOM 9579 H5S POPC 20 22.706 26.567 12.523 1.00 1.00 MEMB H +ATOM 9580 C26 POPC 20 24.442 27.896 12.508 1.00 1.00 MEMB C +ATOM 9581 H6R POPC 20 25.207 28.235 13.240 1.00 1.00 MEMB H +ATOM 9582 H6S POPC 20 23.742 28.752 12.359 1.00 1.00 MEMB H +ATOM 9583 C27 POPC 20 25.117 27.591 11.158 1.00 1.00 MEMB C +ATOM 9584 H7R POPC 20 25.772 26.700 11.274 1.00 1.00 MEMB H +ATOM 9585 H7S POPC 20 25.756 28.464 10.888 1.00 1.00 MEMB H +ATOM 9586 C28 POPC 20 24.099 27.376 10.021 1.00 1.00 MEMB C +ATOM 9587 H8R POPC 20 23.412 28.252 10.008 1.00 1.00 MEMB H +ATOM 9588 H8S POPC 20 23.479 26.500 10.315 1.00 1.00 MEMB H +ATOM 9589 C29 POPC 20 24.705 27.116 8.660 1.00 1.00 MEMB C +ATOM 9590 H91 POPC 20 25.201 26.138 8.573 1.00 1.00 MEMB H +ATOM 9591 C210 POPC 20 24.743 27.938 7.590 1.00 1.00 MEMB C +ATOM 9592 H101 POPC 20 25.124 27.534 6.640 1.00 1.00 MEMB H +ATOM 9593 C211 POPC 20 24.196 29.338 7.477 1.00 1.00 MEMB C +ATOM 9594 H11R POPC 20 25.022 30.033 7.240 1.00 1.00 MEMB H +ATOM 9595 H11S POPC 20 23.743 29.700 8.425 1.00 1.00 MEMB H +ATOM 9596 C212 POPC 20 23.169 29.568 6.364 1.00 1.00 MEMB C +ATOM 9597 H12R POPC 20 23.631 29.505 5.356 1.00 1.00 MEMB H +ATOM 9598 H12S POPC 20 22.851 30.617 6.478 1.00 1.00 MEMB H +ATOM 9599 C213 POPC 20 21.923 28.693 6.466 1.00 1.00 MEMB C +ATOM 9600 H13R POPC 20 21.471 28.777 7.478 1.00 1.00 MEMB H +ATOM 9601 H13S POPC 20 22.202 27.633 6.299 1.00 1.00 MEMB H +ATOM 9602 C214 POPC 20 20.892 29.086 5.427 1.00 1.00 MEMB C +ATOM 9603 H14R POPC 20 20.702 30.176 5.413 1.00 1.00 MEMB H +ATOM 9604 H14S POPC 20 19.900 28.656 5.672 1.00 1.00 MEMB H +ATOM 9605 C215 POPC 20 21.308 28.630 4.039 1.00 1.00 MEMB C +ATOM 9606 H15R POPC 20 21.397 27.522 4.013 1.00 1.00 MEMB H +ATOM 9607 H15S POPC 20 22.303 29.028 3.727 1.00 1.00 MEMB H +ATOM 9608 C216 POPC 20 20.199 29.136 3.140 1.00 1.00 MEMB C +ATOM 9609 H16R POPC 20 20.121 30.242 3.194 1.00 1.00 MEMB H +ATOM 9610 H16S POPC 20 19.239 28.644 3.399 1.00 1.00 MEMB H +ATOM 9611 C217 POPC 20 20.442 28.856 1.722 1.00 1.00 MEMB C 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20.637 23.813 9.656 1.00 1.00 MEMB H +ATOM 9629 H6Y POPC 20 22.048 24.667 10.370 1.00 1.00 MEMB H +ATOM 9630 C37 POPC 20 21.683 25.067 8.270 1.00 1.00 MEMB C +ATOM 9631 H7X POPC 20 22.275 26.005 8.225 1.00 1.00 MEMB H +ATOM 9632 H7Y POPC 20 20.782 25.204 7.634 1.00 1.00 MEMB H +ATOM 9633 C38 POPC 20 22.513 23.947 7.656 1.00 1.00 MEMB C +ATOM 9634 H8X POPC 20 21.984 22.972 7.727 1.00 1.00 MEMB H +ATOM 9635 H8Y POPC 20 23.480 23.835 8.191 1.00 1.00 MEMB H +ATOM 9636 C39 POPC 20 22.782 24.236 6.182 1.00 1.00 MEMB C +ATOM 9637 H9X POPC 20 23.037 23.262 5.724 1.00 1.00 MEMB H +ATOM 9638 H9Y POPC 20 23.626 24.964 6.116 1.00 1.00 MEMB H +ATOM 9639 C310 POPC 20 21.623 24.759 5.349 1.00 1.00 MEMB C +ATOM 9640 H10X POPC 20 21.477 25.825 5.617 1.00 1.00 MEMB H +ATOM 9641 H10Y POPC 20 20.713 24.180 5.605 1.00 1.00 MEMB H +ATOM 9642 C311 POPC 20 21.848 24.701 3.840 1.00 1.00 MEMB C +ATOM 9643 H11X POPC 20 22.793 25.233 3.583 1.00 1.00 MEMB H +ATOM 9644 H11Y POPC 20 21.003 25.243 3.356 1.00 1.00 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N POPC 21 -34.575 -14.347 19.177 1.00 1.00 MEMB N +ATOM 9662 C12 POPC 21 -33.740 -13.290 18.464 1.00 1.00 MEMB C +ATOM 9663 H12A POPC 21 -34.386 -12.515 18.075 1.00 1.00 MEMB H +ATOM 9664 H12B POPC 21 -33.256 -13.759 17.603 1.00 1.00 MEMB H +ATOM 9665 C13 POPC 21 -33.679 -15.530 19.411 1.00 1.00 MEMB C +ATOM 9666 H13A POPC 21 -32.832 -15.240 20.045 1.00 1.00 MEMB H +ATOM 9667 H13B POPC 21 -34.209 -16.351 19.863 1.00 1.00 MEMB H +ATOM 9668 H13C POPC 21 -33.210 -15.827 18.479 1.00 1.00 MEMB H +ATOM 9669 C14 POPC 21 -35.082 -13.860 20.492 1.00 1.00 MEMB C +ATOM 9670 H14A POPC 21 -35.708 -14.631 20.936 1.00 1.00 MEMB H +ATOM 9671 H14B POPC 21 -34.252 -13.660 21.149 1.00 1.00 MEMB H +ATOM 9672 H14C POPC 21 -35.714 -12.986 20.385 1.00 1.00 MEMB H +ATOM 9673 C15 POPC 21 -35.761 -14.769 18.370 1.00 1.00 MEMB C +ATOM 9674 H15A POPC 21 -36.291 -13.916 17.963 1.00 1.00 MEMB H +ATOM 9675 H15B POPC 21 -36.472 -15.310 18.994 1.00 1.00 MEMB H +ATOM 9676 H15C POPC 21 -35.495 -15.435 17.563 1.00 1.00 MEMB H +ATOM 9677 C11 POPC 21 -32.603 -12.555 19.236 1.00 1.00 MEMB C +ATOM 9678 H11A POPC 21 -33.050 -12.010 20.089 1.00 1.00 MEMB H +ATOM 9679 H11B POPC 21 -32.155 -11.760 18.597 1.00 1.00 MEMB H +ATOM 9680 P POPC 21 -30.347 -13.788 18.768 1.00 1.00 MEMB P +ATOM 9681 O13 POPC 21 -29.489 -14.731 19.518 1.00 1.00 MEMB O +ATOM 9682 O14 POPC 21 -29.686 -12.587 18.208 1.00 1.00 MEMB O +ATOM 9683 O12 POPC 21 -31.589 -13.435 19.714 1.00 1.00 MEMB O +ATOM 9684 O11 POPC 21 -31.121 -14.587 17.639 1.00 1.00 MEMB O +ATOM 9685 C1 POPC 21 -30.617 -14.735 16.307 1.00 1.00 MEMB C +ATOM 9686 HA POPC 21 -30.158 -15.729 16.184 1.00 1.00 MEMB H +ATOM 9687 HB POPC 21 -29.839 -13.969 16.062 1.00 1.00 MEMB H +ATOM 9688 C2 POPC 21 -31.766 -14.613 15.267 1.00 1.00 MEMB C +ATOM 9689 HS POPC 21 -31.342 -14.434 14.243 1.00 1.00 MEMB H +ATOM 9690 O21 POPC 21 -32.619 -13.569 15.645 1.00 1.00 MEMB O +ATOM 9691 C21 POPC 21 -31.982 -12.477 15.617 1.00 1.00 MEMB C +ATOM 9692 O22 POPC 21 -30.936 -12.216 15.025 1.00 1.00 MEMB O +ATOM 9693 C22 POPC 21 -32.994 -11.563 16.123 1.00 1.00 MEMB C +ATOM 9694 H2R POPC 21 -32.601 -10.931 16.921 1.00 1.00 MEMB H +ATOM 9695 H2S POPC 21 -34.046 -11.808 16.310 1.00 1.00 MEMB H +ATOM 9696 C3 POPC 21 -32.674 -15.827 15.183 1.00 1.00 MEMB C +ATOM 9697 HX POPC 21 -33.201 -15.925 16.160 1.00 1.00 MEMB H +ATOM 9698 HY POPC 21 -32.026 -16.704 15.000 1.00 1.00 MEMB H +ATOM 9699 O31 POPC 21 -33.635 -15.626 14.136 1.00 1.00 MEMB O +ATOM 9700 C31 POPC 21 -34.391 -16.690 13.938 1.00 1.00 MEMB C +ATOM 9701 O32 POPC 21 -34.285 -17.749 14.534 1.00 1.00 MEMB O +ATOM 9702 C32 POPC 21 -35.408 -16.365 12.855 1.00 1.00 MEMB C +ATOM 9703 H2X POPC 21 -35.433 -15.270 12.679 1.00 1.00 MEMB H +ATOM 9704 H2Y POPC 21 -36.415 -16.677 13.206 1.00 1.00 MEMB H +ATOM 9705 C23 POPC 21 -33.055 -10.862 14.877 1.00 1.00 MEMB C +ATOM 9706 H3R POPC 21 -32.100 -10.270 14.893 1.00 1.00 MEMB H +ATOM 9707 H3S POPC 21 -33.869 -10.232 15.096 1.00 1.00 MEMB H +ATOM 9708 C24 POPC 21 -33.710 -11.316 13.580 1.00 1.00 MEMB C +ATOM 9709 H4R POPC 21 -33.028 -11.935 12.980 1.00 1.00 MEMB H +ATOM 9710 H4S POPC 21 -33.992 -10.379 13.034 1.00 1.00 MEMB H +ATOM 9711 C25 POPC 21 -35.126 -11.630 13.338 1.00 1.00 MEMB C +ATOM 9712 H5R POPC 21 -35.829 -10.834 13.709 1.00 1.00 MEMB H +ATOM 9713 H5S POPC 21 -35.196 -12.589 13.866 1.00 1.00 MEMB H +ATOM 9714 C26 POPC 21 -35.279 -11.716 11.802 1.00 1.00 MEMB C +ATOM 9715 H6R POPC 21 -34.472 -12.322 11.325 1.00 1.00 MEMB H +ATOM 9716 H6S POPC 21 -35.260 -10.721 11.301 1.00 1.00 MEMB H +ATOM 9717 C27 POPC 21 -36.624 -12.321 11.615 1.00 1.00 MEMB C +ATOM 9718 H7R POPC 21 -37.321 -11.533 11.990 1.00 1.00 MEMB H +ATOM 9719 H7S POPC 21 -36.633 -13.188 12.311 1.00 1.00 MEMB H +ATOM 9720 C28 POPC 21 -36.980 -12.724 10.189 1.00 1.00 MEMB C +ATOM 9721 H8R POPC 21 -37.178 -11.779 9.633 1.00 1.00 MEMB H +ATOM 9722 H8S POPC 21 -37.946 -13.263 10.307 1.00 1.00 MEMB H +ATOM 9723 C29 POPC 21 -35.997 -13.628 9.474 1.00 1.00 MEMB C +ATOM 9724 H91 POPC 21 -35.911 -14.644 9.883 1.00 1.00 MEMB H +ATOM 9725 C210 POPC 21 -35.233 -13.308 8.412 1.00 1.00 MEMB C +ATOM 9726 H101 POPC 21 -34.562 -14.055 7.968 1.00 1.00 MEMB H +ATOM 9727 C211 POPC 21 -35.199 -11.978 7.726 1.00 1.00 MEMB C +ATOM 9728 H11R POPC 21 -34.712 -11.331 8.430 1.00 1.00 MEMB H +ATOM 9729 H11S POPC 21 -36.203 -11.532 7.571 1.00 1.00 MEMB H +ATOM 9730 C212 POPC 21 -34.321 -11.918 6.472 1.00 1.00 MEMB C +ATOM 9731 H12R POPC 21 -33.402 -12.532 6.601 1.00 1.00 MEMB H +ATOM 9732 H12S POPC 21 -33.951 -10.884 6.292 1.00 1.00 MEMB H +ATOM 9733 C213 POPC 21 -35.123 -12.328 5.243 1.00 1.00 MEMB C +ATOM 9734 H13R POPC 21 -36.007 -11.649 5.179 1.00 1.00 MEMB H +ATOM 9735 H13S POPC 21 -35.479 -13.369 5.370 1.00 1.00 MEMB H +ATOM 9736 C214 POPC 21 -34.268 -12.178 3.989 1.00 1.00 MEMB C +ATOM 9737 H14R POPC 21 -33.349 -12.794 4.052 1.00 1.00 MEMB H +ATOM 9738 H14S POPC 21 -33.950 -11.154 4.021 1.00 1.00 MEMB H +ATOM 9739 C215 POPC 21 -34.948 -12.405 2.649 1.00 1.00 MEMB C +ATOM 9740 H15R POPC 21 -34.205 -12.227 1.836 1.00 1.00 MEMB H +ATOM 9741 H15S POPC 21 -35.785 -11.688 2.486 1.00 1.00 MEMB H +ATOM 9742 C216 POPC 21 -35.367 -13.858 2.621 1.00 1.00 MEMB C +ATOM 9743 H16R POPC 21 -36.179 -14.023 3.371 1.00 1.00 MEMB H +ATOM 9744 H16S POPC 21 -34.494 -14.488 2.892 1.00 1.00 MEMB H +ATOM 9745 C217 POPC 21 -35.872 -14.326 1.287 1.00 1.00 MEMB C +ATOM 9746 H17R POPC 21 -35.201 -14.109 0.430 1.00 1.00 MEMB H +ATOM 9747 H17S POPC 21 -36.740 -13.646 1.179 1.00 1.00 MEMB H +ATOM 9748 C218 POPC 21 -36.160 -15.831 1.366 1.00 1.00 MEMB C +ATOM 9749 H18R POPC 21 -36.629 -16.233 0.461 1.00 1.00 MEMB H +ATOM 9750 H18S POPC 21 -36.801 -16.072 2.243 1.00 1.00 MEMB H +ATOM 9751 H18T POPC 21 -35.216 -16.406 1.437 1.00 1.00 MEMB H +ATOM 9752 C33 POPC 21 -35.027 -17.080 11.545 1.00 1.00 MEMB C +ATOM 9753 H3X POPC 21 -35.772 -16.779 10.778 1.00 1.00 MEMB H +ATOM 9754 H3Y POPC 21 -35.089 -18.184 11.691 1.00 1.00 MEMB H +ATOM 9755 C34 POPC 21 -33.639 -16.697 11.006 1.00 1.00 MEMB C +ATOM 9756 H4X POPC 21 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-31.141 -15.511 6.912 1.00 1.00 MEMB H +ATOM 9773 C310 POPC 21 -30.282 -16.323 5.108 1.00 1.00 MEMB C +ATOM 9774 H10X POPC 21 -29.973 -17.300 4.677 1.00 1.00 MEMB H +ATOM 9775 H10Y POPC 21 -29.349 -15.791 5.403 1.00 1.00 MEMB H +ATOM 9776 C311 POPC 21 -31.034 -15.562 4.015 1.00 1.00 MEMB C +ATOM 9777 H11X POPC 21 -31.475 -14.664 4.500 1.00 1.00 MEMB H +ATOM 9778 H11Y POPC 21 -31.887 -16.133 3.604 1.00 1.00 MEMB H +ATOM 9779 C312 POPC 21 -30.144 -15.223 2.834 1.00 1.00 MEMB C +ATOM 9780 H12X POPC 21 -30.766 -14.925 1.957 1.00 1.00 MEMB H +ATOM 9781 H12Y POPC 21 -29.492 -16.065 2.528 1.00 1.00 MEMB H +ATOM 9782 C313 POPC 21 -29.340 -14.026 3.208 1.00 1.00 MEMB C +ATOM 9783 H13X POPC 21 -28.533 -13.887 2.452 1.00 1.00 MEMB H +ATOM 9784 H13Y POPC 21 -28.800 -14.150 4.177 1.00 1.00 MEMB H +ATOM 9785 C314 POPC 21 -30.329 -12.851 3.323 1.00 1.00 MEMB C +ATOM 9786 H14X POPC 21 -29.725 -12.292 4.044 1.00 1.00 MEMB H +ATOM 9787 H14Y POPC 21 -31.175 -12.843 4.016 1.00 1.00 MEMB H +ATOM 9788 C315 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-33.387 -8.112 15.508 1.00 1.00 MEMB C +ATOM 9837 H2X POPC 22 -33.992 -7.237 15.785 1.00 1.00 MEMB H +ATOM 9838 H2Y POPC 22 -33.988 -8.813 16.139 1.00 1.00 MEMB H +ATOM 9839 C23 POPC 22 -32.113 -4.409 12.791 1.00 1.00 MEMB C +ATOM 9840 H3R POPC 22 -32.959 -4.593 13.483 1.00 1.00 MEMB H +ATOM 9841 H3S POPC 22 -31.831 -5.326 12.223 1.00 1.00 MEMB H +ATOM 9842 C24 POPC 22 -32.409 -3.235 11.852 1.00 1.00 MEMB C +ATOM 9843 H4R POPC 22 -32.336 -2.270 12.390 1.00 1.00 MEMB H +ATOM 9844 H4S POPC 22 -33.464 -3.378 11.538 1.00 1.00 MEMB H +ATOM 9845 C25 POPC 22 -31.594 -3.168 10.559 1.00 1.00 MEMB C +ATOM 9846 H5R POPC 22 -30.514 -2.943 10.731 1.00 1.00 MEMB H +ATOM 9847 H5S POPC 22 -31.989 -2.315 9.959 1.00 1.00 MEMB H +ATOM 9848 C26 POPC 22 -31.773 -4.458 9.751 1.00 1.00 MEMB C +ATOM 9849 H6R POPC 22 -32.741 -4.945 9.953 1.00 1.00 MEMB H +ATOM 9850 H6S POPC 22 -30.948 -5.161 10.032 1.00 1.00 MEMB H +ATOM 9851 C27 POPC 22 -31.806 -4.178 8.272 1.00 1.00 MEMB C +ATOM 9852 H7R POPC 22 -32.212 -3.162 8.041 1.00 1.00 MEMB H +ATOM 9853 H7S POPC 22 -32.216 -4.907 7.569 1.00 1.00 MEMB H +ATOM 9854 C28 POPC 22 -30.406 -4.210 7.870 1.00 1.00 MEMB C +ATOM 9855 H8R POPC 22 -29.925 -3.557 8.647 1.00 1.00 MEMB H +ATOM 9856 H8S POPC 22 -30.477 -3.492 7.019 1.00 1.00 MEMB H +ATOM 9857 C29 POPC 22 -29.734 -5.611 7.689 1.00 1.00 MEMB C +ATOM 9858 H91 POPC 22 -29.193 -5.936 8.586 1.00 1.00 MEMB H +ATOM 9859 C210 POPC 22 -29.581 -6.478 6.661 1.00 1.00 MEMB C +ATOM 9860 H101 POPC 22 -28.560 -6.846 6.519 1.00 1.00 MEMB H +ATOM 9861 C211 POPC 22 -30.204 -6.230 5.353 1.00 1.00 MEMB C +ATOM 9862 H11R POPC 22 -29.521 -5.932 4.566 1.00 1.00 MEMB H +ATOM 9863 H11S POPC 22 -31.027 -5.520 5.553 1.00 1.00 MEMB H +ATOM 9864 C212 POPC 22 -30.430 -7.082 4.184 1.00 1.00 MEMB C +ATOM 9865 H12R POPC 22 -29.572 -7.779 4.013 1.00 1.00 MEMB H +ATOM 9866 H12S POPC 22 -30.651 -6.526 3.223 1.00 1.00 MEMB H +ATOM 9867 C213 POPC 22 -31.724 -7.472 4.638 1.00 1.00 MEMB C +ATOM 9868 H13R POPC 22 -32.407 -6.583 4.692 1.00 1.00 MEMB H +ATOM 9869 H13S POPC 22 -31.643 -7.931 5.654 1.00 1.00 MEMB H +ATOM 9870 C214 POPC 22 -32.093 -8.362 3.574 1.00 1.00 MEMB C +ATOM 9871 H14R POPC 22 -31.376 -9.188 3.784 1.00 1.00 MEMB H +ATOM 9872 H14S POPC 22 -31.898 -7.963 2.548 1.00 1.00 MEMB H +ATOM 9873 C215 POPC 22 -33.530 -8.582 3.849 1.00 1.00 MEMB C +ATOM 9874 H15R POPC 22 -33.688 -8.585 4.955 1.00 1.00 MEMB H +ATOM 9875 H15S POPC 22 -33.704 -9.542 3.392 1.00 1.00 MEMB H +ATOM 9876 C216 POPC 22 -34.429 -7.628 3.092 1.00 1.00 MEMB C +ATOM 9877 H16R POPC 22 -34.338 -7.910 2.017 1.00 1.00 MEMB H +ATOM 9878 H16S POPC 22 -34.089 -6.577 3.210 1.00 1.00 MEMB H +ATOM 9879 C217 POPC 22 -35.899 -7.756 3.470 1.00 1.00 MEMB C +ATOM 9880 H17R POPC 22 -36.058 -7.470 4.535 1.00 1.00 MEMB H +ATOM 9881 H17S POPC 22 -36.220 -8.816 3.352 1.00 1.00 MEMB H +ATOM 9882 C218 POPC 22 -36.725 -6.863 2.555 1.00 1.00 MEMB C +ATOM 9883 H18R POPC 22 -36.646 -7.237 1.510 1.00 1.00 MEMB H +ATOM 9884 H18S POPC 22 -36.327 -5.824 2.589 1.00 1.00 MEMB H +ATOM 9885 H18T POPC 22 -37.790 -6.846 2.860 1.00 1.00 MEMB H +ATOM 9886 C33 POPC 22 -33.284 -8.288 13.858 1.00 1.00 MEMB C +ATOM 9887 H3X POPC 22 -33.289 -7.291 13.406 1.00 1.00 MEMB H +ATOM 9888 H3Y POPC 22 -34.328 -8.642 13.690 1.00 1.00 MEMB H +ATOM 9889 C34 POPC 22 -32.101 -9.076 12.949 1.00 1.00 MEMB C +ATOM 9890 H4X POPC 22 -31.695 -10.060 13.207 1.00 1.00 MEMB H +ATOM 9891 H4Y POPC 22 -31.128 -8.637 13.145 1.00 1.00 MEMB H +ATOM 9892 C35 POPC 22 -32.333 -9.844 11.571 1.00 1.00 MEMB C +ATOM 9893 H5X POPC 22 -32.988 -10.739 11.476 1.00 1.00 MEMB H +ATOM 9894 H5Y POPC 22 -31.462 -10.428 11.199 1.00 1.00 MEMB H +ATOM 9895 C36 POPC 22 -33.131 -8.954 10.737 1.00 1.00 MEMB C +ATOM 9896 H6X POPC 22 -32.422 -8.121 10.591 1.00 1.00 MEMB H +ATOM 9897 H6Y POPC 22 -34.050 -8.639 11.294 1.00 1.00 MEMB H +ATOM 9898 C37 POPC 22 -33.574 -9.655 9.500 1.00 1.00 MEMB C +ATOM 9899 H7X POPC 22 -34.676 -9.832 9.586 1.00 1.00 MEMB H +ATOM 9900 H7Y POPC 22 -33.059 -10.640 9.364 1.00 1.00 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MEMB P +ATOM 9949 O13 POPC 23 -14.429 -26.671 19.445 1.00 1.00 MEMB O +ATOM 9950 O14 POPC 23 -14.771 -28.528 21.176 1.00 1.00 MEMB O +ATOM 9951 O12 POPC 23 -13.436 -28.936 19.022 1.00 1.00 MEMB O +ATOM 9952 O11 POPC 23 -15.805 -28.657 19.031 1.00 1.00 MEMB O +ATOM 9953 C1 POPC 23 -17.055 -28.262 19.515 1.00 1.00 MEMB C +ATOM 9954 HA POPC 23 -17.152 -27.142 19.571 1.00 1.00 MEMB H +ATOM 9955 HB POPC 23 -17.343 -28.731 20.476 1.00 1.00 MEMB H +ATOM 9956 C2 POPC 23 -17.976 -28.711 18.466 1.00 1.00 MEMB C +ATOM 9957 HS POPC 23 -19.027 -28.590 18.838 1.00 1.00 MEMB H +ATOM 9958 O21 POPC 23 -17.766 -29.977 17.875 1.00 1.00 MEMB O +ATOM 9959 C21 POPC 23 -18.472 -30.925 18.373 1.00 1.00 MEMB C +ATOM 9960 O22 POPC 23 -19.172 -30.873 19.368 1.00 1.00 MEMB O +ATOM 9961 C22 POPC 23 -18.316 -32.116 17.457 1.00 1.00 MEMB C +ATOM 9962 H2R POPC 23 -19.290 -32.538 17.167 1.00 1.00 MEMB H +ATOM 9963 H2S POPC 23 -17.708 -32.860 18.012 1.00 1.00 MEMB H +ATOM 9964 C3 POPC 23 -17.804 -27.719 17.365 1.00 1.00 MEMB C +ATOM 9965 HX POPC 23 -18.096 -26.751 17.838 1.00 1.00 MEMB H +ATOM 9966 HY POPC 23 -18.578 -28.311 16.812 1.00 1.00 MEMB H +ATOM 9967 O31 POPC 23 -16.732 -27.457 16.493 1.00 1.00 MEMB O +ATOM 9968 C31 POPC 23 -16.835 -27.988 15.292 1.00 1.00 MEMB C +ATOM 9969 O32 POPC 23 -17.717 -28.732 14.893 1.00 1.00 MEMB O +ATOM 9970 C32 POPC 23 -15.644 -27.548 14.536 1.00 1.00 MEMB C +ATOM 9971 H2X POPC 23 -14.897 -27.192 15.282 1.00 1.00 MEMB H +ATOM 9972 H2Y POPC 23 -15.908 -26.706 13.868 1.00 1.00 MEMB H +ATOM 9973 C23 POPC 23 -17.674 -31.695 16.145 1.00 1.00 MEMB C +ATOM 9974 H3R POPC 23 -16.681 -31.226 16.362 1.00 1.00 MEMB H +ATOM 9975 H3S POPC 23 -18.272 -31.012 15.509 1.00 1.00 MEMB H +ATOM 9976 C24 POPC 23 -17.374 -32.809 15.244 1.00 1.00 MEMB C +ATOM 9977 H4R POPC 23 -18.236 -33.260 14.710 1.00 1.00 MEMB H +ATOM 9978 H4S POPC 23 -17.034 -33.620 15.943 1.00 1.00 MEMB H +ATOM 9979 C25 POPC 23 -16.232 -32.188 14.399 1.00 1.00 MEMB C +ATOM 9980 H5R POPC 23 -15.841 -33.124 14.526 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-28.382 10.961 1.00 1.00 MEMB H +ATOM 9997 H11S POPC 23 -18.583 -29.137 9.486 1.00 1.00 MEMB H +ATOM 9998 C212 POPC 23 -17.630 -27.280 9.148 1.00 1.00 MEMB C +ATOM 9999 H12R POPC 23 -17.112 -26.533 9.789 1.00 1.00 MEMB H +ATOM 10000 H12S POPC 23 -18.686 -26.935 9.057 1.00 1.00 MEMB H +ATOM 10001 C213 POPC 23 -16.969 -27.411 7.768 1.00 1.00 MEMB C +ATOM 10002 H13R POPC 23 -15.931 -27.768 7.860 1.00 1.00 MEMB H +ATOM 10003 H13S POPC 23 -16.872 -26.401 7.323 1.00 1.00 MEMB H +ATOM 10004 C214 POPC 23 -17.693 -28.411 6.846 1.00 1.00 MEMB C +ATOM 10005 H14R POPC 23 -18.735 -28.096 6.792 1.00 1.00 MEMB H +ATOM 10006 H14S POPC 23 -17.879 -29.396 7.309 1.00 1.00 MEMB H +ATOM 10007 C215 POPC 23 -17.022 -28.621 5.465 1.00 1.00 MEMB C +ATOM 10008 H15R POPC 23 -17.716 -29.223 4.834 1.00 1.00 MEMB H +ATOM 10009 H15S POPC 23 -16.107 -29.220 5.624 1.00 1.00 MEMB H +ATOM 10010 C216 POPC 23 -16.620 -27.348 4.690 1.00 1.00 MEMB C +ATOM 10011 H16R POPC 23 -15.915 -26.716 5.261 1.00 1.00 MEMB H +ATOM 10012 H16S POPC 23 -17.500 -26.712 4.624 1.00 1.00 MEMB H +ATOM 10013 C217 POPC 23 -16.071 -27.557 3.258 1.00 1.00 MEMB C +ATOM 10014 H17R POPC 23 -15.150 -28.153 3.278 1.00 1.00 MEMB H +ATOM 10015 H17S POPC 23 -15.845 -26.525 2.877 1.00 1.00 MEMB H +ATOM 10016 C218 POPC 23 -17.032 -28.144 2.235 1.00 1.00 MEMB C +ATOM 10017 H18R POPC 23 -17.749 -27.342 2.313 1.00 1.00 MEMB H +ATOM 10018 H18S POPC 23 -17.580 -29.073 2.487 1.00 1.00 MEMB H +ATOM 10019 H18T POPC 23 -16.676 -28.160 1.181 1.00 1.00 MEMB H +ATOM 10020 C33 POPC 23 -15.139 -28.805 13.833 1.00 1.00 MEMB C +ATOM 10021 H3X POPC 23 -15.797 -29.064 12.974 1.00 1.00 MEMB H +ATOM 10022 H3Y POPC 23 -15.180 -29.654 14.556 1.00 1.00 MEMB H +ATOM 10023 C34 POPC 23 -13.697 -28.673 13.389 1.00 1.00 MEMB C +ATOM 10024 H4X POPC 23 -13.253 -29.692 13.331 1.00 1.00 MEMB H +ATOM 10025 H4Y POPC 23 -13.124 -28.081 14.139 1.00 1.00 MEMB H +ATOM 10026 C35 POPC 23 -13.608 -28.003 12.026 1.00 1.00 MEMB C +ATOM 10027 H5X POPC 23 -14.184 -27.053 12.022 1.00 1.00 MEMB H +ATOM 10028 H5Y POPC 23 -14.024 -28.676 11.244 1.00 1.00 MEMB H +ATOM 10029 C36 POPC 23 -12.181 -27.700 11.635 1.00 1.00 MEMB C +ATOM 10030 H6X POPC 23 -11.670 -28.684 11.543 1.00 1.00 MEMB H +ATOM 10031 H6Y POPC 23 -11.671 -27.097 12.424 1.00 1.00 MEMB H +ATOM 10032 C37 POPC 23 -12.122 -26.960 10.301 1.00 1.00 MEMB C +ATOM 10033 H7X POPC 23 -11.151 -26.435 10.283 1.00 1.00 MEMB H +ATOM 10034 H7Y POPC 23 -12.914 -26.180 10.288 1.00 1.00 MEMB H +ATOM 10035 C38 POPC 23 -12.298 -27.908 9.101 1.00 1.00 MEMB C +ATOM 10036 H8X POPC 23 -13.313 -28.352 9.184 1.00 1.00 MEMB H +ATOM 10037 H8Y POPC 23 -11.575 -28.748 9.172 1.00 1.00 MEMB H +ATOM 10038 C39 POPC 23 -12.171 -27.257 7.715 1.00 1.00 MEMB C +ATOM 10039 H9X POPC 23 -11.118 -27.271 7.367 1.00 1.00 MEMB H +ATOM 10040 H9Y POPC 23 -12.508 -26.197 7.766 1.00 1.00 MEMB H +ATOM 10041 C310 POPC 23 -13.015 -27.946 6.643 1.00 1.00 MEMB C +ATOM 10042 H10X POPC 23 -13.036 -27.285 5.746 1.00 1.00 MEMB H +ATOM 10043 H10Y POPC 23 -14.057 -28.064 7.007 1.00 1.00 MEMB H +ATOM 10044 C311 POPC 23 -12.481 -29.302 6.186 1.00 1.00 MEMB C +ATOM 10045 H11X POPC 23 -12.281 -29.979 7.045 1.00 1.00 MEMB H +ATOM 10046 H11Y POPC 23 -11.525 -29.144 5.636 1.00 1.00 MEMB H +ATOM 10047 C312 POPC 23 -13.476 -29.971 5.244 1.00 1.00 MEMB C +ATOM 10048 H12X POPC 23 -13.959 -29.196 4.609 1.00 1.00 MEMB H +ATOM 10049 H12Y POPC 23 -14.274 -30.490 5.823 1.00 1.00 MEMB H +ATOM 10050 C313 POPC 23 -12.793 -30.966 4.325 1.00 1.00 MEMB C +ATOM 10051 H13X POPC 23 -12.354 -31.746 4.982 1.00 1.00 MEMB H +ATOM 10052 H13Y POPC 23 -11.946 -30.487 3.790 1.00 1.00 MEMB H +ATOM 10053 C314 POPC 23 -13.777 -31.462 3.263 1.00 1.00 MEMB C +ATOM 10054 H14X POPC 23 -14.210 -30.607 2.714 1.00 1.00 MEMB H +ATOM 10055 H14Y POPC 23 -14.599 -32.044 3.755 1.00 1.00 MEMB H +ATOM 10056 C315 POPC 23 -13.118 -32.309 2.195 1.00 1.00 MEMB C +ATOM 10057 H15X POPC 23 -12.849 -33.124 2.820 1.00 1.00 MEMB H +ATOM 10058 H15Y POPC 23 -12.097 -32.032 1.875 1.00 1.00 MEMB H +ATOM 10059 C316 POPC 23 -14.069 -32.828 1.094 1.00 1.00 MEMB C +ATOM 10060 H16X POPC 23 -13.630 -33.582 0.406 1.00 1.00 MEMB H +ATOM 10061 H16Y POPC 23 -14.340 -32.032 0.400 1.00 1.00 MEMB H +ATOM 10062 H16Z POPC 23 -14.922 -33.372 1.570 1.00 1.00 MEMB H +ATOM 10063 N POPC 24 14.339 31.360 20.888 1.00 1.00 MEMB N +ATOM 10064 C12 POPC 24 13.043 31.173 20.101 1.00 1.00 MEMB C +ATOM 10065 H12A POPC 24 12.237 31.618 20.666 1.00 1.00 MEMB H +ATOM 10066 H12B POPC 24 12.791 30.108 20.045 1.00 1.00 MEMB H +ATOM 10067 C13 POPC 24 14.864 32.764 20.815 1.00 1.00 MEMB C +ATOM 10068 H13A POPC 24 15.043 33.014 19.772 1.00 1.00 MEMB H +ATOM 10069 H13B POPC 24 14.168 33.462 21.251 1.00 1.00 MEMB H +ATOM 10070 H13C POPC 24 15.829 32.865 21.308 1.00 1.00 MEMB H +ATOM 10071 C14 POPC 24 14.028 31.033 22.309 1.00 1.00 MEMB C +ATOM 10072 H14A POPC 24 13.667 30.009 22.415 1.00 1.00 MEMB H +ATOM 10073 H14B POPC 24 14.906 31.169 22.921 1.00 1.00 MEMB H +ATOM 10074 H14C POPC 24 13.210 31.650 22.667 1.00 1.00 MEMB H +ATOM 10075 C15 POPC 24 15.418 30.438 20.376 1.00 1.00 MEMB C +ATOM 10076 H15A POPC 24 15.529 30.581 19.299 1.00 1.00 MEMB H +ATOM 10077 H15B POPC 24 15.137 29.405 20.515 1.00 1.00 MEMB H +ATOM 10078 H15C POPC 24 16.380 30.613 20.843 1.00 1.00 MEMB H +ATOM 10079 C11 POPC 24 12.971 31.672 18.640 1.00 1.00 MEMB C +ATOM 10080 H11A POPC 24 13.182 32.753 18.594 1.00 1.00 MEMB H +ATOM 10081 H11B POPC 24 11.918 31.539 18.269 1.00 1.00 MEMB H +ATOM 10082 P POPC 24 13.459 29.607 17.231 1.00 1.00 MEMB P +ATOM 10083 O13 POPC 24 12.520 29.869 16.126 1.00 1.00 MEMB O +ATOM 10084 O14 POPC 24 13.022 28.801 18.402 1.00 1.00 MEMB O +ATOM 10085 O12 POPC 24 13.928 30.993 17.823 1.00 1.00 MEMB O +ATOM 10086 O11 POPC 24 14.756 28.965 16.660 1.00 1.00 MEMB O +ATOM 10087 C1 POPC 24 15.995 28.987 17.348 1.00 1.00 MEMB C +ATOM 10088 HA POPC 24 15.964 28.302 18.221 1.00 1.00 MEMB H +ATOM 10089 HB POPC 24 16.239 30.018 17.687 1.00 1.00 MEMB H +ATOM 10090 C2 POPC 24 17.111 28.568 16.368 1.00 1.00 MEMB C +ATOM 10091 HS POPC 24 18.103 28.867 16.776 1.00 1.00 MEMB H +ATOM 10092 O21 POPC 24 16.877 29.204 15.102 1.00 1.00 MEMB O +ATOM 10093 C21 POPC 24 16.948 30.527 15.130 1.00 1.00 MEMB C +ATOM 10094 O22 POPC 24 17.646 31.190 15.882 1.00 1.00 MEMB O +ATOM 10095 C22 POPC 24 16.035 31.121 14.054 1.00 1.00 MEMB C +ATOM 10096 H2R POPC 24 15.328 30.340 13.713 1.00 1.00 MEMB H +ATOM 10097 H2S POPC 24 16.668 31.434 13.198 1.00 1.00 MEMB H +ATOM 10098 C3 POPC 24 17.140 27.017 16.225 1.00 1.00 MEMB C +ATOM 10099 HX POPC 24 17.330 26.630 17.245 1.00 1.00 MEMB H +ATOM 10100 HY POPC 24 17.993 26.705 15.579 1.00 1.00 MEMB H +ATOM 10101 O31 POPC 24 15.899 26.425 15.820 1.00 1.00 MEMB O +ATOM 10102 C31 POPC 24 15.757 26.361 14.512 1.00 1.00 MEMB C +ATOM 10103 O32 POPC 24 16.558 26.708 13.666 1.00 1.00 MEMB O +ATOM 10104 C32 POPC 24 14.438 25.734 14.199 1.00 1.00 MEMB C +ATOM 10105 H2X POPC 24 13.825 26.042 15.022 1.00 1.00 MEMB H +ATOM 10106 H2Y POPC 24 14.459 24.631 14.225 1.00 1.00 MEMB H +ATOM 10107 C23 POPC 24 15.174 32.309 14.547 1.00 1.00 MEMB C +ATOM 10108 H3R POPC 24 15.817 33.075 15.036 1.00 1.00 MEMB H +ATOM 10109 H3S POPC 24 14.436 31.933 15.291 1.00 1.00 MEMB H +ATOM 10110 C24 POPC 24 14.493 32.987 13.354 1.00 1.00 MEMB C +ATOM 10111 H4R POPC 24 15.288 33.037 12.573 1.00 1.00 MEMB H +ATOM 10112 H4S POPC 24 14.178 34.027 13.574 1.00 1.00 MEMB H +ATOM 10113 C25 POPC 24 13.330 32.224 12.701 1.00 1.00 MEMB C +ATOM 10114 H5R POPC 24 12.376 32.454 13.223 1.00 1.00 MEMB H +ATOM 10115 H5S POPC 24 13.506 31.136 12.815 1.00 1.00 MEMB H +ATOM 10116 C26 POPC 24 13.363 32.560 11.201 1.00 1.00 MEMB C +ATOM 10117 H6R POPC 24 14.369 32.250 10.840 1.00 1.00 MEMB H +ATOM 10118 H6S POPC 24 13.280 33.661 11.058 1.00 1.00 MEMB H +ATOM 10119 C27 POPC 24 12.414 31.813 10.267 1.00 1.00 MEMB C +ATOM 10120 H7R POPC 24 11.429 32.224 10.330 1.00 1.00 MEMB H +ATOM 10121 H7S POPC 24 12.302 30.751 10.544 1.00 1.00 MEMB H +ATOM 10122 C28 POPC 24 12.752 32.060 8.795 1.00 1.00 MEMB C +ATOM 10123 H8R POPC 24 13.805 31.747 8.650 1.00 1.00 MEMB H +ATOM 10124 H8S POPC 24 12.711 33.165 8.634 1.00 1.00 MEMB H +ATOM 10125 C29 POPC 24 11.817 31.287 7.890 1.00 1.00 MEMB C +ATOM 10126 H91 POPC 24 11.867 30.197 8.032 1.00 1.00 MEMB H +ATOM 10127 C210 POPC 24 10.935 31.785 7.000 1.00 1.00 MEMB C +ATOM 10128 H101 POPC 24 10.318 31.080 6.417 1.00 1.00 MEMB H +ATOM 10129 C211 POPC 24 10.695 33.254 6.719 1.00 1.00 MEMB C +ATOM 10130 H11R POPC 24 11.174 33.893 7.489 1.00 1.00 MEMB H +ATOM 10131 H11S POPC 24 9.629 33.527 6.750 1.00 1.00 MEMB H +ATOM 10132 C212 POPC 24 11.140 33.758 5.359 1.00 1.00 MEMB C +ATOM 10133 H12R POPC 24 10.886 34.842 5.300 1.00 1.00 MEMB H +ATOM 10134 H12S POPC 24 10.592 33.237 4.543 1.00 1.00 MEMB H +ATOM 10135 C213 POPC 24 12.632 33.579 5.224 1.00 1.00 MEMB C +ATOM 10136 H13R POPC 24 12.896 32.501 5.340 1.00 1.00 MEMB H +ATOM 10137 H13S POPC 24 13.168 34.139 6.021 1.00 1.00 MEMB H +ATOM 10138 C214 POPC 24 13.118 34.003 3.865 1.00 1.00 MEMB C +ATOM 10139 H14R POPC 24 14.212 33.935 4.039 1.00 1.00 MEMB H +ATOM 10140 H14S POPC 24 12.908 35.063 3.617 1.00 1.00 MEMB H +ATOM 10141 C215 POPC 24 12.540 33.063 2.789 1.00 1.00 MEMB C +ATOM 10142 H15R POPC 24 11.489 33.307 2.534 1.00 1.00 MEMB H +ATOM 10143 H15S POPC 24 12.619 32.004 3.124 1.00 1.00 MEMB H +ATOM 10144 C216 POPC 24 13.320 33.124 1.531 1.00 1.00 MEMB C +ATOM 10145 H16R POPC 24 13.079 34.084 1.002 1.00 1.00 MEMB H +ATOM 10146 H16S POPC 24 13.096 32.303 0.809 1.00 1.00 MEMB H +ATOM 10147 C217 POPC 24 14.777 33.105 1.937 1.00 1.00 MEMB C +ATOM 10148 H17R POPC 24 15.257 33.923 2.494 1.00 1.00 MEMB H +ATOM 10149 H17S POPC 24 14.983 33.593 0.994 1.00 1.00 MEMB H +ATOM 10150 C218 POPC 24 15.472 31.760 2.337 1.00 1.00 MEMB C +ATOM 10151 H18R POPC 24 15.008 31.269 3.188 1.00 1.00 MEMB H +ATOM 10152 H18S POPC 24 16.529 31.962 2.631 1.00 1.00 MEMB H +ATOM 10153 H18T POPC 24 15.544 31.015 1.514 1.00 1.00 MEMB H +ATOM 10154 C33 POPC 24 13.937 26.314 12.882 1.00 1.00 MEMB C +ATOM 10155 H3X POPC 24 12.979 25.800 12.667 1.00 1.00 MEMB H +ATOM 10156 H3Y POPC 24 14.628 26.027 12.064 1.00 1.00 MEMB H +ATOM 10157 C34 POPC 24 13.830 27.858 12.911 1.00 1.00 MEMB C +ATOM 10158 H4X POPC 24 14.557 28.312 13.612 1.00 1.00 MEMB H +ATOM 10159 H4Y POPC 24 12.972 28.284 13.393 1.00 1.00 MEMB H +ATOM 10160 C35 POPC 24 13.906 28.552 11.569 1.00 1.00 MEMB C +ATOM 10161 H5X POPC 24 13.376 29.515 11.648 1.00 1.00 MEMB H +ATOM 10162 H5Y POPC 24 13.432 28.096 10.697 1.00 1.00 MEMB H +ATOM 10163 C36 POPC 24 15.361 28.647 11.222 1.00 1.00 MEMB C +ATOM 10164 H6X POPC 24 15.801 27.624 11.278 1.00 1.00 MEMB H +ATOM 10165 H6Y POPC 24 15.853 29.259 12.001 1.00 1.00 MEMB H +ATOM 10166 C37 POPC 24 15.534 29.188 9.821 1.00 1.00 MEMB C +ATOM 10167 H7X POPC 24 15.084 30.203 9.796 1.00 1.00 MEMB H +ATOM 10168 H7Y POPC 24 14.968 28.512 9.144 1.00 1.00 MEMB H +ATOM 10169 C38 POPC 24 17.009 29.213 9.440 1.00 1.00 MEMB C +ATOM 10170 H8X POPC 24 17.439 28.200 9.619 1.00 1.00 MEMB H +ATOM 10171 H8Y POPC 24 17.506 29.911 10.156 1.00 1.00 MEMB H +ATOM 10172 C39 POPC 24 17.338 29.630 7.993 1.00 1.00 MEMB C +ATOM 10173 H9X POPC 24 18.447 29.529 7.921 1.00 1.00 MEMB H +ATOM 10174 H9Y POPC 24 17.104 30.705 7.837 1.00 1.00 MEMB H +ATOM 10175 C310 POPC 24 16.741 28.790 6.834 1.00 1.00 MEMB C +ATOM 10176 H10X POPC 24 16.818 27.703 7.045 1.00 1.00 MEMB H +ATOM 10177 H10Y POPC 24 17.396 29.001 5.954 1.00 1.00 MEMB H +ATOM 10178 C311 POPC 24 15.304 29.177 6.426 1.00 1.00 MEMB C +ATOM 10179 H11X POPC 24 15.244 30.289 6.447 1.00 1.00 MEMB H +ATOM 10180 H11Y POPC 24 14.569 28.799 7.166 1.00 1.00 MEMB H +ATOM 10181 C312 POPC 24 14.839 28.735 5.020 1.00 1.00 MEMB C +ATOM 10182 H12X POPC 24 14.614 27.645 5.006 1.00 1.00 MEMB H +ATOM 10183 H12Y POPC 24 15.638 28.928 4.272 1.00 1.00 MEMB H +ATOM 10184 C313 POPC 24 13.579 29.524 4.619 1.00 1.00 MEMB C +ATOM 10185 H13X POPC 24 13.831 30.586 4.463 1.00 1.00 MEMB H +ATOM 10186 H13Y POPC 24 12.898 29.542 5.501 1.00 1.00 MEMB H +ATOM 10187 C314 POPC 24 12.746 28.949 3.461 1.00 1.00 MEMB C 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10204 H13C POPC 25 6.713 -37.275 17.008 1.00 1.00 MEMB H +ATOM 10205 C14 POPC 25 4.583 -36.106 15.846 1.00 1.00 MEMB C +ATOM 10206 H14A POPC 25 4.984 -35.142 15.546 1.00 1.00 MEMB H +ATOM 10207 H14B POPC 25 5.110 -36.849 15.261 1.00 1.00 MEMB H +ATOM 10208 H14C POPC 25 3.531 -36.135 15.590 1.00 1.00 MEMB H +ATOM 10209 C15 POPC 25 4.380 -35.100 18.061 1.00 1.00 MEMB C +ATOM 10210 H15A POPC 25 4.929 -34.231 17.706 1.00 1.00 MEMB H +ATOM 10211 H15B POPC 25 4.597 -35.237 19.124 1.00 1.00 MEMB H +ATOM 10212 H15C POPC 25 3.318 -34.916 18.001 1.00 1.00 MEMB H +ATOM 10213 C11 POPC 25 4.440 -38.038 19.281 1.00 1.00 MEMB C +ATOM 10214 H11A POPC 25 5.521 -38.262 19.410 1.00 1.00 MEMB H +ATOM 10215 H11B POPC 25 3.907 -38.997 19.459 1.00 1.00 MEMB H +ATOM 10216 P POPC 25 2.544 -36.947 20.721 1.00 1.00 MEMB P +ATOM 10217 O13 POPC 25 2.231 -35.520 20.926 1.00 1.00 MEMB O +ATOM 10218 O14 POPC 25 2.254 -37.882 21.828 1.00 1.00 MEMB O +ATOM 10219 O12 POPC 25 4.050 -37.063 20.236 1.00 1.00 MEMB O +ATOM 10220 O11 POPC 25 1.740 -37.522 19.456 1.00 1.00 MEMB O +ATOM 10221 C1 POPC 25 0.911 -36.649 18.693 1.00 1.00 MEMB C +ATOM 10222 HA POPC 25 1.573 -35.947 18.141 1.00 1.00 MEMB H +ATOM 10223 HB POPC 25 0.229 -36.065 19.349 1.00 1.00 MEMB H +ATOM 10224 C2 POPC 25 0.041 -37.378 17.628 1.00 1.00 MEMB C +ATOM 10225 HS POPC 25 -0.709 -38.016 18.139 1.00 1.00 MEMB H +ATOM 10226 O21 POPC 25 0.955 -38.162 16.828 1.00 1.00 MEMB O +ATOM 10227 C21 POPC 25 0.411 -39.031 16.001 1.00 1.00 MEMB C +ATOM 10228 O22 POPC 25 -0.782 -39.222 15.873 1.00 1.00 MEMB O +ATOM 10229 C22 POPC 25 1.529 -39.886 15.381 1.00 1.00 MEMB C +ATOM 10230 H2R POPC 25 1.072 -40.741 14.841 1.00 1.00 MEMB H +ATOM 10231 H2S POPC 25 2.145 -40.296 16.210 1.00 1.00 MEMB H +ATOM 10232 C3 POPC 25 -0.754 -36.356 16.781 1.00 1.00 MEMB C +ATOM 10233 HX POPC 25 -1.242 -35.592 17.422 1.00 1.00 MEMB H +ATOM 10234 HY POPC 25 -1.519 -36.845 16.136 1.00 1.00 MEMB H +ATOM 10235 O31 POPC 25 0.224 -35.734 16.002 1.00 1.00 MEMB O +ATOM 10236 C31 POPC 25 -0.183 -35.150 14.937 1.00 1.00 MEMB C +ATOM 10237 O32 POPC 25 -1.298 -34.781 14.626 1.00 1.00 MEMB O +ATOM 10238 C32 POPC 25 1.092 -34.858 14.288 1.00 1.00 MEMB C +ATOM 10239 H2X POPC 25 1.242 -35.291 13.289 1.00 1.00 MEMB H +ATOM 10240 H2Y POPC 25 1.971 -34.903 14.993 1.00 1.00 MEMB H +ATOM 10241 C23 POPC 25 2.413 -39.082 14.405 1.00 1.00 MEMB C +ATOM 10242 H3R POPC 25 3.306 -39.700 14.153 1.00 1.00 MEMB H +ATOM 10243 H3S POPC 25 2.776 -38.145 14.879 1.00 1.00 MEMB H +ATOM 10244 C24 POPC 25 1.642 -38.749 13.120 1.00 1.00 MEMB C +ATOM 10245 H4R POPC 25 0.765 -38.108 13.368 1.00 1.00 MEMB H +ATOM 10246 H4S POPC 25 1.248 -39.703 12.700 1.00 1.00 MEMB H +ATOM 10247 C25 POPC 25 2.497 -38.013 12.076 1.00 1.00 MEMB C +ATOM 10248 H5R POPC 25 3.487 -38.524 12.037 1.00 1.00 MEMB H +ATOM 10249 H5S POPC 25 2.674 -36.974 12.432 1.00 1.00 MEMB H +ATOM 10250 C26 POPC 25 1.896 -37.974 10.646 1.00 1.00 MEMB C +ATOM 10251 H6R POPC 25 1.288 -38.886 10.480 1.00 1.00 MEMB H +ATOM 10252 H6S POPC 25 2.756 -38.032 9.939 1.00 1.00 MEMB H +ATOM 10253 C27 POPC 25 1.111 -36.677 10.298 1.00 1.00 MEMB C +ATOM 10254 H7R POPC 25 1.849 -35.904 10.000 1.00 1.00 MEMB H +ATOM 10255 H7S POPC 25 0.608 -36.297 11.213 1.00 1.00 MEMB H +ATOM 10256 C28 POPC 25 0.049 -36.724 9.161 1.00 1.00 MEMB C +ATOM 10257 H8R POPC 25 0.510 -37.056 8.203 1.00 1.00 MEMB H +ATOM 10258 H8S POPC 25 -0.282 -35.674 8.989 1.00 1.00 MEMB H +ATOM 10259 C29 POPC 25 -1.189 -37.510 9.513 1.00 1.00 MEMB C +ATOM 10260 H91 POPC 25 -1.262 -37.837 10.562 1.00 1.00 MEMB H +ATOM 10261 C210 POPC 25 -2.178 -37.835 8.662 1.00 1.00 MEMB C +ATOM 10262 H101 POPC 25 -3.000 -38.478 9.024 1.00 1.00 MEMB H +ATOM 10263 C211 POPC 25 -2.241 -37.480 7.196 1.00 1.00 MEMB C +ATOM 10264 H11R POPC 25 -1.839 -36.471 6.978 1.00 1.00 MEMB H +ATOM 10265 H11S POPC 25 -3.288 -37.605 6.826 1.00 1.00 MEMB H +ATOM 10266 C212 POPC 25 -1.433 -38.351 6.261 1.00 1.00 MEMB C +ATOM 10267 H12R POPC 25 -1.969 -39.303 6.372 1.00 1.00 MEMB H +ATOM 10268 H12S POPC 25 -0.367 -38.449 6.568 1.00 1.00 MEMB H +ATOM 10269 C213 POPC 25 -1.583 -37.929 4.800 1.00 1.00 MEMB C +ATOM 10270 H13R POPC 25 -1.215 -36.913 4.632 1.00 1.00 MEMB H +ATOM 10271 H13S POPC 25 -2.677 -38.064 4.555 1.00 1.00 MEMB H +ATOM 10272 C214 POPC 25 -0.865 -38.802 3.803 1.00 1.00 MEMB C +ATOM 10273 H14R POPC 25 -1.183 -38.732 2.816 1.00 1.00 MEMB H +ATOM 10274 H14S POPC 25 -1.463 -39.687 4.021 1.00 1.00 MEMB H +ATOM 10275 C215 POPC 25 0.681 -38.743 3.543 1.00 1.00 MEMB C +ATOM 10276 H15R POPC 25 1.209 -39.082 4.450 1.00 1.00 MEMB H +ATOM 10277 H15S POPC 25 0.900 -37.681 3.363 1.00 1.00 MEMB H +ATOM 10278 C216 POPC 25 1.291 -39.425 2.256 1.00 1.00 MEMB C +ATOM 10279 H16R POPC 25 0.626 -39.359 1.384 1.00 1.00 MEMB H +ATOM 10280 H16S POPC 25 1.485 -40.502 2.239 1.00 1.00 MEMB H +ATOM 10281 C217 POPC 25 2.794 -39.423 2.108 1.00 1.00 MEMB C +ATOM 10282 H17R POPC 25 3.099 -38.377 2.249 1.00 1.00 MEMB H +ATOM 10283 H17S POPC 25 2.990 -39.790 1.065 1.00 1.00 MEMB H +ATOM 10284 C218 POPC 25 3.523 -40.386 3.080 1.00 1.00 MEMB C +ATOM 10285 H18R POPC 25 3.295 -41.469 2.922 1.00 1.00 MEMB H +ATOM 10286 H18S POPC 25 3.339 -40.170 4.151 1.00 1.00 MEMB H +ATOM 10287 H18T POPC 25 4.591 -40.232 2.889 1.00 1.00 MEMB H +ATOM 10288 C33 POPC 25 1.091 -33.462 14.052 1.00 1.00 MEMB C +ATOM 10289 H3X POPC 25 1.064 -33.087 15.112 1.00 1.00 MEMB H +ATOM 10290 H3Y POPC 25 0.147 -32.944 13.730 1.00 1.00 MEMB H +ATOM 10291 C34 POPC 25 2.367 -33.384 13.083 1.00 1.00 MEMB C +ATOM 10292 H4X POPC 25 2.725 -32.433 13.066 1.00 1.00 MEMB H +ATOM 10293 H4Y POPC 25 1.910 -33.336 12.086 1.00 1.00 MEMB H +ATOM 10294 C35 POPC 25 3.920 -33.047 13.247 1.00 1.00 MEMB C +ATOM 10295 H5X POPC 25 4.315 -33.306 14.235 1.00 1.00 MEMB H +ATOM 10296 H5Y POPC 25 4.430 -32.025 12.999 1.00 1.00 MEMB H +ATOM 10297 C36 POPC 25 4.352 -33.828 12.098 1.00 1.00 MEMB C +ATOM 10298 H6X POPC 25 3.796 -34.788 12.230 1.00 1.00 MEMB H +ATOM 10299 H6Y POPC 25 5.437 -33.975 12.206 1.00 1.00 MEMB H +ATOM 10300 C37 POPC 25 3.972 -33.179 10.759 1.00 1.00 MEMB C +ATOM 10301 H7X POPC 25 4.499 -32.213 10.624 1.00 1.00 MEMB H +ATOM 10302 H7Y POPC 25 2.905 -32.936 10.530 1.00 1.00 MEMB H +ATOM 10303 C38 POPC 25 4.373 -34.243 9.781 1.00 1.00 MEMB C +ATOM 10304 H8X POPC 25 3.728 -35.126 9.981 1.00 1.00 MEMB H +ATOM 10305 H8Y POPC 25 5.422 -34.512 10.033 1.00 1.00 MEMB H +ATOM 10306 C39 POPC 25 4.288 -33.724 8.371 1.00 1.00 MEMB C +ATOM 10307 H9X POPC 25 4.988 -32.862 8.359 1.00 1.00 MEMB H +ATOM 10308 H9Y POPC 25 3.257 -33.368 8.144 1.00 1.00 MEMB H +ATOM 10309 C310 POPC 25 4.756 -34.688 7.294 1.00 1.00 MEMB C +ATOM 10310 H10X POPC 25 5.783 -35.046 7.531 1.00 1.00 MEMB H +ATOM 10311 H10Y POPC 25 4.809 -34.106 6.347 1.00 1.00 MEMB H +ATOM 10312 C311 POPC 25 3.816 -35.882 7.150 1.00 1.00 MEMB C +ATOM 10313 H11X POPC 25 2.757 -35.543 7.099 1.00 1.00 MEMB H +ATOM 10314 H11Y POPC 25 3.920 -36.501 8.070 1.00 1.00 MEMB H +ATOM 10315 C312 POPC 25 4.152 -36.756 5.938 1.00 1.00 MEMB C +ATOM 10316 H12X POPC 25 3.520 -37.671 5.996 1.00 1.00 MEMB H +ATOM 10317 H12Y POPC 25 5.218 -37.061 6.016 1.00 1.00 MEMB H +ATOM 10318 C313 POPC 25 3.950 -36.083 4.572 1.00 1.00 MEMB C +ATOM 10319 H13X POPC 25 4.230 -36.811 3.776 1.00 1.00 MEMB H +ATOM 10320 H13Y POPC 25 4.600 -35.189 4.465 1.00 1.00 MEMB H +ATOM 10321 C314 POPC 25 2.517 -35.641 4.328 1.00 1.00 MEMB C +ATOM 10322 H14X POPC 25 2.240 -34.807 5.010 1.00 1.00 MEMB H +ATOM 10323 H14Y POPC 25 1.837 -36.480 4.576 1.00 1.00 MEMB H +ATOM 10324 C315 POPC 25 2.267 -35.204 2.890 1.00 1.00 MEMB C +ATOM 10325 H15X POPC 25 2.451 -36.059 2.198 1.00 1.00 MEMB H +ATOM 10326 H15Y POPC 25 2.981 -34.402 2.588 1.00 1.00 MEMB H +ATOM 10327 C316 POPC 25 0.823 -34.716 2.828 1.00 1.00 MEMB C +ATOM 10328 H16X POPC 25 0.507 -34.342 1.879 1.00 1.00 MEMB H +ATOM 10329 H16Y POPC 25 0.669 -33.843 3.491 1.00 1.00 MEMB H +ATOM 10330 H16Z POPC 25 0.101 -35.537 2.995 1.00 1.00 MEMB H +ATOM 10331 N POPC 26 -25.988 30.002 21.014 1.00 1.00 MEMB N +ATOM 10332 C12 POPC 26 -25.924 28.617 20.402 1.00 1.00 MEMB C +ATOM 10333 H12A POPC 26 -26.940 28.350 20.094 1.00 1.00 MEMB H +ATOM 10334 H12B POPC 26 -25.608 27.926 21.173 1.00 1.00 MEMB H +ATOM 10335 C13 POPC 26 -26.517 30.982 20.018 1.00 1.00 MEMB C +ATOM 10336 H13A POPC 26 -27.513 30.694 19.697 1.00 1.00 MEMB H +ATOM 10337 H13B POPC 26 -26.543 32.002 20.379 1.00 1.00 MEMB H +ATOM 10338 H13C POPC 26 -25.895 30.941 19.119 1.00 1.00 MEMB H +ATOM 10339 C14 POPC 26 -26.897 29.869 22.199 1.00 1.00 MEMB C +ATOM 10340 H14A POPC 26 -26.944 30.751 22.820 1.00 1.00 MEMB H +ATOM 10341 H14B POPC 26 -27.889 29.564 21.894 1.00 1.00 MEMB H +ATOM 10342 H14C POPC 26 -26.526 29.056 22.823 1.00 1.00 MEMB H +ATOM 10343 C15 POPC 26 -24.653 30.470 21.465 1.00 1.00 MEMB C +ATOM 10344 H15A POPC 26 -24.727 31.506 21.805 1.00 1.00 MEMB H +ATOM 10345 H15B POPC 26 -23.928 30.416 20.664 1.00 1.00 MEMB H +ATOM 10346 H15C POPC 26 -24.315 29.869 22.304 1.00 1.00 MEMB H +ATOM 10347 C11 POPC 26 -25.028 28.375 19.176 1.00 1.00 MEMB C +ATOM 10348 H11A POPC 26 -25.057 27.266 18.987 1.00 1.00 MEMB H +ATOM 10349 H11B POPC 26 -23.978 28.648 19.367 1.00 1.00 MEMB H +ATOM 10350 P POPC 26 -26.241 28.420 16.924 1.00 1.00 MEMB P +ATOM 10351 O13 POPC 26 -26.458 29.372 15.819 1.00 1.00 MEMB O +ATOM 10352 O14 POPC 26 -27.395 27.707 17.521 1.00 1.00 MEMB O +ATOM 10353 O12 POPC 26 -25.462 29.160 18.079 1.00 1.00 MEMB O +ATOM 10354 O11 POPC 26 -25.171 27.346 16.480 1.00 1.00 MEMB O +ATOM 10355 C1 POPC 26 -25.498 26.677 15.274 1.00 1.00 MEMB C +ATOM 10356 HA POPC 26 -25.771 27.368 14.437 1.00 1.00 MEMB H +ATOM 10357 HB POPC 26 -26.326 25.940 15.431 1.00 1.00 MEMB H +ATOM 10358 C2 POPC 26 -24.262 25.983 14.762 1.00 1.00 MEMB C +ATOM 10359 HS POPC 26 -24.002 25.149 15.478 1.00 1.00 MEMB H +ATOM 10360 O21 POPC 26 -23.176 26.820 14.522 1.00 1.00 MEMB O +ATOM 10361 C21 POPC 26 -22.317 27.024 15.432 1.00 1.00 MEMB C +ATOM 10362 O22 POPC 26 -22.197 26.515 16.537 1.00 1.00 MEMB O +ATOM 10363 C22 POPC 26 -21.374 28.036 14.768 1.00 1.00 MEMB C +ATOM 10364 H2R POPC 26 -20.399 27.833 15.243 1.00 1.00 MEMB H +ATOM 10365 H2S POPC 26 -21.777 29.014 15.084 1.00 1.00 MEMB H +ATOM 10366 C3 POPC 26 -24.553 25.359 13.420 1.00 1.00 MEMB C +ATOM 10367 HX POPC 26 -25.264 24.761 13.871 1.00 1.00 MEMB H +ATOM 10368 HY POPC 26 -23.602 24.894 13.157 1.00 1.00 MEMB H +ATOM 10369 O31 POPC 26 -25.259 25.914 12.318 1.00 1.00 MEMB O +ATOM 10370 C31 POPC 26 -26.530 25.455 12.134 1.00 1.00 MEMB C +ATOM 10371 O32 POPC 26 -27.246 24.936 12.965 1.00 1.00 MEMB O +ATOM 10372 C32 POPC 26 -26.907 25.874 10.773 1.00 1.00 MEMB C +ATOM 10373 H2X POPC 26 -27.491 25.094 10.247 1.00 1.00 MEMB H +ATOM 10374 H2Y POPC 26 -25.956 26.037 10.215 1.00 1.00 MEMB H +ATOM 10375 C23 POPC 26 -21.321 28.128 13.184 1.00 1.00 MEMB C +ATOM 10376 H3R POPC 26 -22.289 28.472 12.789 1.00 1.00 MEMB H +ATOM 10377 H3S POPC 26 -21.399 27.275 12.521 1.00 1.00 MEMB H +ATOM 10378 C24 POPC 26 -20.026 28.763 12.657 1.00 1.00 MEMB C +ATOM 10379 H4R POPC 26 -19.755 28.465 11.618 1.00 1.00 MEMB H +ATOM 10380 H4S POPC 26 -19.137 28.549 13.287 1.00 1.00 MEMB H +ATOM 10381 C25 POPC 26 -20.390 30.180 12.438 1.00 1.00 MEMB C +ATOM 10382 H5R POPC 26 -19.504 30.836 12.519 1.00 1.00 MEMB H +ATOM 10383 H5S POPC 26 -21.062 30.351 13.298 1.00 1.00 MEMB H +ATOM 10384 C26 POPC 26 -21.199 30.237 11.123 1.00 1.00 MEMB C +ATOM 10385 H6R POPC 26 -22.033 30.944 11.184 1.00 1.00 MEMB H +ATOM 10386 H6S POPC 26 -21.802 29.322 10.962 1.00 1.00 MEMB H +ATOM 10387 C27 POPC 26 -20.367 30.530 9.871 1.00 1.00 MEMB C +ATOM 10388 H7R POPC 26 -19.616 29.719 9.748 1.00 1.00 MEMB H +ATOM 10389 H7S POPC 26 -19.805 31.487 9.986 1.00 1.00 MEMB H +ATOM 10390 C28 POPC 26 -21.259 30.534 8.614 1.00 1.00 MEMB C +ATOM 10391 H8R POPC 26 -21.721 29.538 8.507 1.00 1.00 MEMB H +ATOM 10392 H8S POPC 26 -20.617 30.741 7.730 1.00 1.00 MEMB H +ATOM 10393 C29 POPC 26 -22.350 31.545 8.661 1.00 1.00 MEMB C +ATOM 10394 H91 POPC 26 -21.902 32.544 8.634 1.00 1.00 MEMB H +ATOM 10395 C210 POPC 26 -23.694 31.409 8.512 1.00 1.00 MEMB C +ATOM 10396 H101 POPC 26 -24.341 32.301 8.569 1.00 1.00 MEMB H +ATOM 10397 C211 POPC 26 -24.528 30.206 8.236 1.00 1.00 MEMB C +ATOM 10398 H11R POPC 26 -25.413 30.246 8.902 1.00 1.00 MEMB H +ATOM 10399 H11S POPC 26 -23.952 29.281 8.433 1.00 1.00 MEMB H +ATOM 10400 C212 POPC 26 -25.026 30.169 6.786 1.00 1.00 MEMB C +ATOM 10401 H12R POPC 26 -25.616 31.071 6.502 1.00 1.00 MEMB H +ATOM 10402 H12S POPC 26 -25.671 29.281 6.633 1.00 1.00 MEMB H +ATOM 10403 C213 POPC 26 -23.871 30.002 5.824 1.00 1.00 MEMB C +ATOM 10404 H13R POPC 26 -23.112 29.288 6.209 1.00 1.00 MEMB H +ATOM 10405 H13S POPC 26 -23.387 30.982 5.747 1.00 1.00 MEMB H +ATOM 10406 C214 POPC 26 -24.342 29.594 4.452 1.00 1.00 MEMB C +ATOM 10407 H14R POPC 26 -24.727 30.517 3.965 1.00 1.00 MEMB H +ATOM 10408 H14S POPC 26 -25.161 28.849 4.451 1.00 1.00 MEMB H +ATOM 10409 C215 POPC 26 -23.202 29.014 3.662 1.00 1.00 MEMB C +ATOM 10410 H15R POPC 26 -22.272 29.606 3.800 1.00 1.00 MEMB H +ATOM 10411 H15S POPC 26 -23.554 28.976 2.603 1.00 1.00 MEMB H +ATOM 10412 C216 POPC 26 -22.906 27.594 3.893 1.00 1.00 MEMB C +ATOM 10413 H16R POPC 26 -23.699 27.026 3.333 1.00 1.00 MEMB H +ATOM 10414 H16S POPC 26 -22.921 27.313 4.964 1.00 1.00 MEMB H +ATOM 10415 C217 POPC 26 -21.571 27.185 3.335 1.00 1.00 MEMB C +ATOM 10416 H17R POPC 26 -22.052 26.200 3.296 1.00 1.00 MEMB H +ATOM 10417 H17S POPC 26 -20.676 27.250 3.993 1.00 1.00 MEMB H +ATOM 10418 C218 POPC 26 -21.136 27.434 1.921 1.00 1.00 MEMB C +ATOM 10419 H18R POPC 26 -21.938 27.194 1.192 1.00 1.00 MEMB H +ATOM 10420 H18S POPC 26 -20.202 26.935 1.598 1.00 1.00 MEMB H +ATOM 10421 H18T POPC 26 -20.777 28.445 1.899 1.00 1.00 MEMB H +ATOM 10422 C33 POPC 26 -27.639 27.196 10.990 1.00 1.00 MEMB C +ATOM 10423 H3X POPC 26 -27.231 27.730 11.893 1.00 1.00 MEMB H +ATOM 10424 H3Y POPC 26 -28.710 27.008 11.214 1.00 1.00 MEMB H +ATOM 10425 C34 POPC 26 -27.387 28.150 9.828 1.00 1.00 MEMB C +ATOM 10426 H4X POPC 26 -26.341 28.516 9.957 1.00 1.00 MEMB H +ATOM 10427 H4Y POPC 26 -28.070 29.019 9.914 1.00 1.00 MEMB H +ATOM 10428 C35 POPC 26 -27.477 27.536 8.422 1.00 1.00 MEMB C +ATOM 10429 H5X POPC 26 -26.939 26.568 8.351 1.00 1.00 MEMB H +ATOM 10430 H5Y POPC 26 -26.949 28.229 7.735 1.00 1.00 MEMB H +ATOM 10431 C36 POPC 26 -28.908 27.420 7.893 1.00 1.00 MEMB C +ATOM 10432 H6X POPC 26 -29.230 28.442 7.589 1.00 1.00 MEMB H +ATOM 10433 H6Y POPC 26 -29.586 27.074 8.705 1.00 1.00 MEMB H +ATOM 10434 C37 POPC 26 -29.064 26.463 6.703 1.00 1.00 MEMB C +ATOM 10435 H7X POPC 26 -30.073 26.629 6.261 1.00 1.00 MEMB H +ATOM 10436 H7Y POPC 26 -29.020 25.416 7.076 1.00 1.00 MEMB H +ATOM 10437 C38 POPC 26 -28.015 26.618 5.595 1.00 1.00 MEMB C +ATOM 10438 H8X POPC 26 -26.989 26.495 6.007 1.00 1.00 MEMB H +ATOM 10439 H8Y POPC 26 -28.091 27.655 5.198 1.00 1.00 MEMB H +ATOM 10440 C39 POPC 26 -28.241 25.594 4.468 1.00 1.00 MEMB C +ATOM 10441 H9X POPC 26 -29.237 25.803 4.012 1.00 1.00 MEMB H +ATOM 10442 H9Y POPC 26 -28.253 24.562 4.878 1.00 1.00 MEMB H +ATOM 10443 C310 POPC 26 -27.222 25.665 3.339 1.00 1.00 MEMB C +ATOM 10444 H10X POPC 26 -27.479 24.940 2.531 1.00 1.00 MEMB H +ATOM 10445 H10Y POPC 26 -26.190 25.429 3.685 1.00 1.00 MEMB H +ATOM 10446 C311 POPC 26 -27.254 27.033 2.711 1.00 1.00 MEMB C +ATOM 10447 H11X POPC 26 -26.988 27.829 3.447 1.00 1.00 MEMB H +ATOM 10448 H11Y POPC 26 -28.272 27.267 2.326 1.00 1.00 MEMB H +ATOM 10449 C312 POPC 26 -26.260 27.072 1.593 1.00 1.00 MEMB C +ATOM 10450 H12X POPC 26 -26.522 26.475 0.696 1.00 1.00 MEMB H +ATOM 10451 H12Y POPC 26 -25.246 26.777 1.952 1.00 1.00 MEMB H +ATOM 10452 C313 POPC 26 -26.160 28.471 1.141 1.00 1.00 MEMB C +ATOM 10453 H13X POPC 26 -25.366 28.337 0.380 1.00 1.00 MEMB H +ATOM 10454 H13Y POPC 26 -25.832 29.102 2.012 1.00 1.00 MEMB H +ATOM 10455 C314 POPC 26 -27.387 29.064 0.452 1.00 1.00 MEMB C +ATOM 10456 H14X POPC 26 -27.370 30.161 0.385 1.00 1.00 MEMB H +ATOM 10457 H14Y POPC 26 -28.235 28.997 1.154 1.00 1.00 MEMB H +ATOM 10458 C315 POPC 26 -27.744 28.411 -0.915 1.00 1.00 MEMB C +ATOM 10459 H15X POPC 26 -28.588 29.052 -1.257 1.00 1.00 MEMB H +ATOM 10460 H15Y POPC 26 -28.071 27.393 -0.647 1.00 1.00 MEMB H +ATOM 10461 C316 POPC 26 -26.797 28.224 -2.132 1.00 1.00 MEMB C +ATOM 10462 H16X POPC 26 -26.977 27.409 -2.841 1.00 1.00 MEMB H +ATOM 10463 H16Y POPC 26 -25.729 28.119 -1.841 1.00 1.00 MEMB H +ATOM 10464 H16Z POPC 26 -26.950 29.107 -2.782 1.00 1.00 MEMB H +ATOM 10465 N POPC 27 -2.633 38.912 20.064 1.00 1.00 MEMB N +ATOM 10466 C12 POPC 27 -3.836 38.063 20.445 1.00 1.00 MEMB C +ATOM 10467 H12A POPC 27 -4.587 38.724 20.871 1.00 1.00 MEMB H +ATOM 10468 H12B POPC 27 -3.525 37.414 21.247 1.00 1.00 MEMB H +ATOM 10469 C13 POPC 27 -1.483 38.079 19.581 1.00 1.00 MEMB C +ATOM 10470 H13A POPC 27 -1.090 37.450 20.372 1.00 1.00 MEMB H +ATOM 10471 H13B POPC 27 -1.820 37.426 18.778 1.00 1.00 MEMB H +ATOM 10472 H13C POPC 27 -0.647 38.682 19.251 1.00 1.00 MEMB H +ATOM 10473 C14 POPC 27 -2.991 39.930 19.038 1.00 1.00 MEMB C +ATOM 10474 H14A POPC 27 -3.228 39.408 18.113 1.00 1.00 MEMB H +ATOM 10475 H14B POPC 27 -3.848 40.513 19.348 1.00 1.00 MEMB H +ATOM 10476 H14C POPC 27 -2.170 40.608 18.830 1.00 1.00 MEMB H +ATOM 10477 C15 POPC 27 -2.211 39.592 21.287 1.00 1.00 MEMB C +ATOM 10478 H15A POPC 27 -1.609 40.460 21.066 1.00 1.00 MEMB H +ATOM 10479 H15B POPC 27 -1.535 39.007 21.900 1.00 1.00 MEMB H +ATOM 10480 H15C POPC 27 -3.050 39.905 21.903 1.00 1.00 MEMB H +ATOM 10481 C11 POPC 27 -4.544 37.177 19.400 1.00 1.00 MEMB C +ATOM 10482 H11A POPC 27 -5.251 37.769 18.778 1.00 1.00 MEMB H +ATOM 10483 H11B POPC 27 -5.145 36.438 19.986 1.00 1.00 MEMB H +ATOM 10484 P POPC 27 -4.069 35.175 17.856 1.00 1.00 MEMB P +ATOM 10485 O13 POPC 27 -5.508 35.304 17.525 1.00 1.00 MEMB O +ATOM 10486 O14 POPC 27 -3.639 34.047 18.708 1.00 1.00 MEMB O +ATOM 10487 O12 POPC 27 -3.608 36.510 18.573 1.00 1.00 MEMB O +ATOM 10488 O11 POPC 27 -3.226 35.209 16.527 1.00 1.00 MEMB O +ATOM 10489 C1 POPC 27 -2.279 36.235 16.251 1.00 1.00 MEMB C +ATOM 10490 HA POPC 27 -1.655 35.838 15.442 1.00 1.00 MEMB H +ATOM 10491 HB POPC 27 -1.636 36.470 17.127 1.00 1.00 MEMB H +ATOM 10492 C2 POPC 27 -2.863 37.507 15.590 1.00 1.00 MEMB C +ATOM 10493 HS POPC 27 -3.375 38.082 16.395 1.00 1.00 MEMB H +ATOM 10494 O21 POPC 27 -3.767 37.058 14.567 1.00 1.00 MEMB O +ATOM 10495 C21 POPC 27 -4.723 37.884 14.251 1.00 1.00 MEMB C +ATOM 10496 O22 POPC 27 -4.781 39.062 14.559 1.00 1.00 MEMB O +ATOM 10497 C22 POPC 27 -5.836 37.057 13.586 1.00 1.00 MEMB C +ATOM 10498 H2R POPC 27 -6.807 37.497 13.876 1.00 1.00 MEMB H +ATOM 10499 H2S POPC 27 -5.772 36.031 14.016 1.00 1.00 MEMB H +ATOM 10500 C3 POPC 27 -1.746 38.376 14.962 1.00 1.00 MEMB C +ATOM 10501 HX POPC 27 -0.854 38.342 15.641 1.00 1.00 MEMB H +ATOM 10502 HY POPC 27 -2.070 39.424 14.861 1.00 1.00 MEMB H +ATOM 10503 O31 POPC 27 -1.417 37.830 13.689 1.00 1.00 MEMB O +ATOM 10504 C31 POPC 27 -1.710 38.418 12.550 1.00 1.00 MEMB C +ATOM 10505 O32 POPC 27 -2.171 39.534 12.429 1.00 1.00 MEMB O +ATOM 10506 C32 POPC 27 -1.358 37.492 11.379 1.00 1.00 MEMB C +ATOM 10507 H2X POPC 27 -2.174 36.857 11.007 1.00 1.00 MEMB H +ATOM 10508 H2Y POPC 27 -0.772 36.712 11.765 1.00 1.00 MEMB H +ATOM 10509 C23 POPC 27 -5.696 36.933 12.054 1.00 1.00 MEMB C +ATOM 10510 H3R POPC 27 -6.260 36.042 11.695 1.00 1.00 MEMB H +ATOM 10511 H3S POPC 27 -4.623 36.761 11.816 1.00 1.00 MEMB H +ATOM 10512 C24 POPC 27 -6.213 38.133 11.261 1.00 1.00 MEMB C +ATOM 10513 H4R POPC 27 -5.903 39.085 11.745 1.00 1.00 MEMB H +ATOM 10514 H4S POPC 27 -7.330 38.138 11.241 1.00 1.00 MEMB H +ATOM 10515 C25 POPC 27 -5.672 38.039 9.827 1.00 1.00 MEMB C +ATOM 10516 H5R POPC 27 -6.429 37.473 9.243 1.00 1.00 MEMB H +ATOM 10517 H5S POPC 27 -4.702 37.504 9.802 1.00 1.00 MEMB H +ATOM 10518 C26 POPC 27 -5.389 39.382 9.184 1.00 1.00 MEMB C +ATOM 10519 H6R POPC 27 -4.563 39.924 9.693 1.00 1.00 MEMB H +ATOM 10520 H6S POPC 27 -6.284 39.953 9.450 1.00 1.00 MEMB H +ATOM 10521 C27 POPC 27 -5.111 39.348 7.661 1.00 1.00 MEMB C +ATOM 10522 H7R POPC 27 -4.074 38.986 7.522 1.00 1.00 MEMB H +ATOM 10523 H7S POPC 27 -5.135 40.400 7.291 1.00 1.00 MEMB H +ATOM 10524 C28 POPC 27 -5.992 38.425 6.779 1.00 1.00 MEMB C +ATOM 10525 H8R POPC 27 -7.047 38.604 6.756 1.00 1.00 MEMB H +ATOM 10526 H8S POPC 27 -6.123 37.414 7.206 1.00 1.00 MEMB H +ATOM 10527 C29 POPC 27 -5.697 38.510 5.314 1.00 1.00 MEMB C +ATOM 10528 H91 POPC 27 -6.051 39.349 4.725 1.00 1.00 MEMB H +ATOM 10529 C210 POPC 27 -4.962 37.694 4.635 1.00 1.00 MEMB C +ATOM 10530 H101 POPC 27 -5.027 37.740 3.538 1.00 1.00 MEMB H +ATOM 10531 C211 POPC 27 -4.314 36.562 5.321 1.00 1.00 MEMB C +ATOM 10532 H11R POPC 27 -4.481 36.539 6.422 1.00 1.00 MEMB H +ATOM 10533 H11S POPC 27 -3.239 36.758 5.178 1.00 1.00 MEMB H +ATOM 10534 C212 POPC 27 -4.776 35.244 4.733 1.00 1.00 MEMB C +ATOM 10535 H12R POPC 27 -5.887 35.135 4.707 1.00 1.00 MEMB H +ATOM 10536 H12S POPC 27 -4.363 34.446 5.384 1.00 1.00 MEMB H +ATOM 10537 C213 POPC 27 -4.213 35.052 3.338 1.00 1.00 MEMB C +ATOM 10538 H13R POPC 27 -3.117 35.250 3.379 1.00 1.00 MEMB H +ATOM 10539 H13S POPC 27 -4.683 35.782 2.663 1.00 1.00 MEMB H +ATOM 10540 C214 POPC 27 -4.498 33.651 2.823 1.00 1.00 MEMB C +ATOM 10541 H14R POPC 27 -5.486 33.297 3.186 1.00 1.00 MEMB H +ATOM 10542 H14S POPC 27 -3.714 32.989 3.254 1.00 1.00 MEMB H +ATOM 10543 C215 POPC 27 -4.481 33.546 1.303 1.00 1.00 MEMB C +ATOM 10544 H15R POPC 27 -5.262 34.165 0.815 1.00 1.00 MEMB H +ATOM 10545 H15S POPC 27 -4.717 32.493 1.058 1.00 1.00 MEMB H +ATOM 10546 C216 POPC 27 -3.105 33.924 0.780 1.00 1.00 MEMB C +ATOM 10547 H16R POPC 27 -2.350 33.305 1.330 1.00 1.00 MEMB H +ATOM 10548 H16S POPC 27 -2.885 34.998 0.911 1.00 1.00 MEMB H +ATOM 10549 C217 POPC 27 -2.873 33.532 -0.652 1.00 1.00 MEMB C +ATOM 10550 H17R POPC 27 -3.054 32.482 -0.560 1.00 1.00 MEMB H +ATOM 10551 H17S POPC 27 -1.818 33.807 -0.890 1.00 1.00 MEMB H +ATOM 10552 C218 POPC 27 -3.713 34.049 -1.758 1.00 1.00 MEMB C +ATOM 10553 H18R POPC 27 -4.789 34.199 -1.493 1.00 1.00 MEMB H +ATOM 10554 H18S POPC 27 -3.621 33.676 -2.796 1.00 1.00 MEMB H +ATOM 10555 H18T POPC 27 -3.087 34.962 -1.822 1.00 1.00 MEMB H +ATOM 10556 C33 POPC 27 -0.585 38.205 10.275 1.00 1.00 MEMB C +ATOM 10557 H3X POPC 27 0.110 37.559 9.713 1.00 1.00 MEMB H +ATOM 10558 H3Y POPC 27 0.024 39.061 10.643 1.00 1.00 MEMB H +ATOM 10559 C34 POPC 27 -1.668 38.590 9.325 1.00 1.00 MEMB C +ATOM 10560 H4X POPC 27 -2.456 39.112 9.913 1.00 1.00 MEMB H +ATOM 10561 H4Y POPC 27 -2.123 37.681 8.865 1.00 1.00 MEMB H +ATOM 10562 C35 POPC 27 -1.167 39.457 8.214 1.00 1.00 MEMB C +ATOM 10563 H5X POPC 27 -0.503 40.270 8.584 1.00 1.00 MEMB H +ATOM 10564 H5Y POPC 27 -2.145 39.888 7.917 1.00 1.00 MEMB H +ATOM 10565 C36 POPC 27 -0.503 38.604 7.126 1.00 1.00 MEMB C +ATOM 10566 H6X POPC 27 -1.040 37.635 7.064 1.00 1.00 MEMB H +ATOM 10567 H6Y POPC 27 0.575 38.466 7.355 1.00 1.00 MEMB H +ATOM 10568 C37 POPC 27 -0.610 39.069 5.698 1.00 1.00 MEMB C +ATOM 10569 H7X POPC 27 0.054 39.960 5.614 1.00 1.00 MEMB H +ATOM 10570 H7Y POPC 27 -1.673 39.316 5.478 1.00 1.00 MEMB H +ATOM 10571 C38 POPC 27 -0.311 37.996 4.646 1.00 1.00 MEMB C +ATOM 10572 H8X POPC 27 -1.117 37.257 4.626 1.00 1.00 MEMB H +ATOM 10573 H8Y POPC 27 0.695 37.598 4.934 1.00 1.00 MEMB H +ATOM 10574 C39 POPC 27 -0.163 38.619 3.290 1.00 1.00 MEMB C +ATOM 10575 H9X POPC 27 0.725 39.110 3.698 1.00 1.00 MEMB H +ATOM 10576 H9Y POPC 27 -0.835 39.364 2.884 1.00 1.00 MEMB H +ATOM 10577 C310 POPC 27 -0.057 37.981 1.929 1.00 1.00 MEMB C +ATOM 10578 H10X POPC 27 0.766 37.259 1.920 1.00 1.00 MEMB H +ATOM 10579 H10Y POPC 27 0.147 38.742 1.114 1.00 1.00 MEMB H +ATOM 10580 C311 POPC 27 -1.446 37.496 1.626 1.00 1.00 MEMB C +ATOM 10581 H11X POPC 27 -1.715 36.793 2.431 1.00 1.00 MEMB H +ATOM 10582 H11Y POPC 27 -1.330 37.020 0.626 1.00 1.00 MEMB H +ATOM 10583 C312 POPC 27 -2.566 38.559 1.525 1.00 1.00 MEMB C +ATOM 10584 H12X POPC 27 -2.143 39.179 0.706 1.00 1.00 MEMB H +ATOM 10585 H12Y POPC 27 -2.787 39.210 2.399 1.00 1.00 MEMB H +ATOM 10586 C313 POPC 27 -3.813 37.883 0.967 1.00 1.00 MEMB C +ATOM 10587 H13X POPC 27 -4.192 36.997 1.412 1.00 1.00 MEMB H +ATOM 10588 H13Y POPC 27 -3.178 37.462 0.177 1.00 1.00 MEMB H +ATOM 10589 C314 POPC 27 -5.023 38.810 0.560 1.00 1.00 MEMB C +ATOM 10590 H14X POPC 27 -4.409 39.550 0.013 1.00 1.00 MEMB H +ATOM 10591 H14Y POPC 27 -5.243 39.029 1.615 1.00 1.00 MEMB H +ATOM 10592 C315 POPC 27 -6.434 38.642 -0.280 1.00 1.00 MEMB C +ATOM 10593 H15X POPC 27 -6.897 39.622 -0.499 1.00 1.00 MEMB H +ATOM 10594 H15Y POPC 27 -7.051 38.112 0.448 1.00 1.00 MEMB H +ATOM 10595 C316 POPC 27 -6.761 37.973 -1.665 1.00 1.00 MEMB C +ATOM 10596 H16X POPC 27 -6.456 36.929 -1.492 1.00 1.00 MEMB H +ATOM 10597 H16Y POPC 27 -6.195 38.382 -2.526 1.00 1.00 MEMB H +ATOM 10598 H16Z POPC 27 -7.695 38.039 -2.235 1.00 1.00 MEMB H +ATOM 10599 N POPC 28 32.648 23.497 19.307 1.00 1.00 MEMB N +ATOM 10600 C12 POPC 28 32.278 22.162 19.860 1.00 1.00 MEMB C +ATOM 10601 H12A POPC 28 31.723 22.327 20.772 1.00 1.00 MEMB H +ATOM 10602 H12B POPC 28 33.191 21.621 20.104 1.00 1.00 MEMB H +ATOM 10603 C13 POPC 28 32.890 23.339 17.810 1.00 1.00 MEMB C +ATOM 10604 H13A POPC 28 33.329 24.209 17.350 1.00 1.00 MEMB H +ATOM 10605 H13B POPC 28 33.549 22.514 17.573 1.00 1.00 MEMB H +ATOM 10606 H13C POPC 28 31.942 23.177 17.290 1.00 1.00 MEMB H +ATOM 10607 C14 POPC 28 31.583 24.536 19.451 1.00 1.00 MEMB C +ATOM 10608 H14A POPC 28 30.684 24.186 18.936 1.00 1.00 MEMB H +ATOM 10609 H14B POPC 28 31.360 24.699 20.491 1.00 1.00 MEMB H +ATOM 10610 H14C POPC 28 31.865 25.482 19.015 1.00 1.00 MEMB H +ATOM 10611 C15 POPC 28 33.760 23.943 20.166 1.00 1.00 MEMB C +ATOM 10612 H15A POPC 28 33.563 24.131 21.211 1.00 1.00 MEMB H +ATOM 10613 H15B POPC 28 33.913 24.947 19.807 1.00 1.00 MEMB H +ATOM 10614 H15C POPC 28 34.717 23.449 19.962 1.00 1.00 MEMB H +ATOM 10615 C11 POPC 28 31.498 21.269 18.902 1.00 1.00 MEMB C +ATOM 10616 H11A POPC 28 31.116 20.391 19.485 1.00 1.00 MEMB H +ATOM 10617 H11B POPC 28 32.206 20.846 18.151 1.00 1.00 MEMB H +ATOM 10618 P POPC 28 29.083 22.112 18.953 1.00 1.00 MEMB P +ATOM 10619 O13 POPC 28 29.212 22.875 20.225 1.00 1.00 MEMB O +ATOM 10620 O14 POPC 28 28.473 20.781 18.988 1.00 1.00 MEMB O +ATOM 10621 O12 POPC 28 30.485 22.026 18.227 1.00 1.00 MEMB O +ATOM 10622 O11 POPC 28 28.272 23.055 18.024 1.00 1.00 MEMB O +ATOM 10623 C1 POPC 28 26.882 23.197 18.358 1.00 1.00 MEMB C +ATOM 10624 HA POPC 28 26.714 23.784 19.269 1.00 1.00 MEMB H +ATOM 10625 HB POPC 28 26.399 22.191 18.553 1.00 1.00 MEMB H +ATOM 10626 C2 POPC 28 26.225 23.896 17.122 1.00 1.00 MEMB C +ATOM 10627 HS POPC 28 25.144 23.561 17.097 1.00 1.00 MEMB H +ATOM 10628 O21 POPC 28 26.873 23.643 15.889 1.00 1.00 MEMB O +ATOM 10629 C21 POPC 28 26.908 22.463 15.708 1.00 1.00 MEMB C +ATOM 10630 O22 POPC 28 26.159 21.732 16.376 1.00 1.00 MEMB O +ATOM 10631 C22 POPC 28 27.562 22.496 14.262 1.00 1.00 MEMB C +ATOM 10632 H2R POPC 28 28.015 23.400 13.973 1.00 1.00 MEMB H +ATOM 10633 H2S POPC 28 26.753 22.748 13.564 1.00 1.00 MEMB H +ATOM 10634 C3 POPC 28 26.240 25.383 17.076 1.00 1.00 MEMB C +ATOM 10635 HX POPC 28 25.832 25.711 18.042 1.00 1.00 MEMB H +ATOM 10636 HY POPC 28 25.569 25.667 16.220 1.00 1.00 MEMB H +ATOM 10637 O31 POPC 28 27.616 25.825 16.901 1.00 1.00 MEMB O +ATOM 10638 C31 POPC 28 28.109 25.845 15.645 1.00 1.00 MEMB C +ATOM 10639 O32 POPC 28 27.464 25.785 14.620 1.00 1.00 MEMB O +ATOM 10640 C32 POPC 28 29.620 25.931 15.717 1.00 1.00 MEMB C +ATOM 10641 H2X POPC 28 30.032 25.050 16.249 1.00 1.00 MEMB H +ATOM 10642 H2Y POPC 28 29.802 26.857 16.295 1.00 1.00 MEMB H +ATOM 10643 C23 POPC 28 28.289 21.335 13.635 1.00 1.00 MEMB C +ATOM 10644 H3R POPC 28 27.788 20.502 14.033 1.00 1.00 MEMB H +ATOM 10645 H3S POPC 28 29.261 21.051 14.093 1.00 1.00 MEMB H +ATOM 10646 C24 POPC 28 27.954 21.008 12.128 1.00 1.00 MEMB C +ATOM 10647 H4R POPC 28 28.298 19.972 12.485 1.00 1.00 MEMB H +ATOM 10648 H4S POPC 28 28.853 21.213 11.597 1.00 1.00 MEMB H +ATOM 10649 C25 POPC 28 26.538 21.048 11.092 1.00 1.00 MEMB C +ATOM 10650 H5R POPC 28 26.350 20.331 10.213 1.00 1.00 MEMB H +ATOM 10651 H5S POPC 28 25.785 20.252 10.817 1.00 1.00 MEMB H +ATOM 10652 C26 POPC 28 25.910 22.059 10.426 1.00 1.00 MEMB C +ATOM 10653 H6R POPC 28 26.032 22.819 11.190 1.00 1.00 MEMB H +ATOM 10654 H6S POPC 28 24.814 21.711 10.290 1.00 1.00 MEMB H +ATOM 10655 C27 POPC 28 26.809 21.950 9.196 1.00 1.00 MEMB C +ATOM 10656 H7R POPC 28 27.193 20.954 8.790 1.00 1.00 MEMB H +ATOM 10657 H7S POPC 28 27.727 22.411 9.589 1.00 1.00 MEMB H +ATOM 10658 C28 POPC 28 25.973 22.572 8.182 1.00 1.00 MEMB C +ATOM 10659 H8R POPC 28 26.695 23.174 7.609 1.00 1.00 MEMB H +ATOM 10660 H8S POPC 28 25.299 23.243 8.761 1.00 1.00 MEMB H +ATOM 10661 C29 POPC 28 25.147 21.567 7.421 1.00 1.00 MEMB C +ATOM 10662 H91 POPC 28 24.799 20.645 7.930 1.00 1.00 MEMB H +ATOM 10663 C210 POPC 28 24.933 21.723 6.121 1.00 1.00 MEMB C +ATOM 10664 H101 POPC 28 24.252 21.028 5.606 1.00 1.00 MEMB H +ATOM 10665 C211 POPC 28 25.489 22.884 5.317 1.00 1.00 MEMB C +ATOM 10666 H11R POPC 28 26.494 23.192 5.649 1.00 1.00 MEMB H +ATOM 10667 H11S POPC 28 24.910 23.808 5.314 1.00 1.00 MEMB H +ATOM 10668 C212 POPC 28 25.575 22.552 3.861 1.00 1.00 MEMB C +ATOM 10669 H12R POPC 28 25.791 23.453 3.250 1.00 1.00 MEMB H +ATOM 10670 H12S POPC 28 24.610 22.131 3.481 1.00 1.00 MEMB H +ATOM 10671 C213 POPC 28 26.730 21.603 3.698 1.00 1.00 MEMB C +ATOM 10672 H13R POPC 28 26.488 20.781 4.378 1.00 1.00 MEMB H +ATOM 10673 H13S POPC 28 27.698 21.880 4.133 1.00 1.00 MEMB H +ATOM 10674 C214 POPC 28 26.858 21.391 2.204 1.00 1.00 MEMB C +ATOM 10675 H14R POPC 28 27.040 22.313 1.633 1.00 1.00 MEMB H +ATOM 10676 H14S POPC 28 25.795 21.243 1.906 1.00 1.00 MEMB H +ATOM 10677 C215 POPC 28 27.930 20.332 1.840 1.00 1.00 MEMB C +ATOM 10678 H15R POPC 28 27.838 19.412 2.459 1.00 1.00 MEMB H +ATOM 10679 H15S POPC 28 28.916 20.727 2.137 1.00 1.00 MEMB H +ATOM 10680 C216 POPC 28 27.905 19.852 0.371 1.00 1.00 MEMB C +ATOM 10681 H16R POPC 28 27.669 20.679 -0.327 1.00 1.00 MEMB H +ATOM 10682 H16S POPC 28 27.141 19.066 0.162 1.00 1.00 MEMB H +ATOM 10683 C217 POPC 28 29.211 19.193 -0.003 1.00 1.00 MEMB C +ATOM 10684 H17R POPC 28 29.588 18.596 0.856 1.00 1.00 MEMB H +ATOM 10685 H17S POPC 28 29.957 19.992 -0.168 1.00 1.00 MEMB H +ATOM 10686 C218 POPC 28 29.053 18.331 -1.252 1.00 1.00 MEMB C +ATOM 10687 H18R POPC 28 30.063 18.031 -1.593 1.00 1.00 MEMB H +ATOM 10688 H18S POPC 28 28.538 18.892 -2.059 1.00 1.00 MEMB H +ATOM 10689 H18T POPC 28 28.437 17.424 -1.060 1.00 1.00 MEMB H +ATOM 10690 C33 POPC 28 30.278 26.097 14.340 1.00 1.00 MEMB C +ATOM 10691 H3X POPC 28 31.298 26.498 14.485 1.00 1.00 MEMB H +ATOM 10692 H3Y POPC 28 29.701 26.869 13.810 1.00 1.00 MEMB H +ATOM 10693 C34 POPC 28 30.369 24.813 13.513 1.00 1.00 MEMB C +ATOM 10694 H4X POPC 28 29.389 24.351 13.466 1.00 1.00 MEMB H +ATOM 10695 H4Y POPC 28 31.089 24.104 13.961 1.00 1.00 MEMB H +ATOM 10696 C35 POPC 28 30.702 25.022 12.046 1.00 1.00 MEMB C +ATOM 10697 H5X POPC 28 31.570 25.700 12.015 1.00 1.00 MEMB H +ATOM 10698 H5Y POPC 28 29.828 25.481 11.559 1.00 1.00 MEMB H +ATOM 10699 C36 POPC 28 30.798 23.733 11.235 1.00 1.00 MEMB C +ATOM 10700 H6X POPC 28 30.074 23.050 11.731 1.00 1.00 MEMB H +ATOM 10701 H6Y POPC 28 31.823 23.331 11.320 1.00 1.00 MEMB H +ATOM 10702 C37 POPC 28 30.301 23.847 9.775 1.00 1.00 MEMB C +ATOM 10703 H7X POPC 28 29.329 24.411 9.800 1.00 1.00 MEMB H +ATOM 10704 H7Y POPC 28 30.095 22.865 9.322 1.00 1.00 MEMB H +ATOM 10705 C38 POPC 28 31.269 24.596 8.869 1.00 1.00 MEMB C +ATOM 10706 H8X POPC 28 32.278 24.755 9.305 1.00 1.00 MEMB H +ATOM 10707 H8Y POPC 28 30.669 25.512 8.824 1.00 1.00 MEMB H +ATOM 10708 C39 POPC 28 31.334 24.436 7.363 1.00 1.00 MEMB C +ATOM 10709 H9X POPC 28 31.722 23.427 7.133 1.00 1.00 MEMB H +ATOM 10710 H9Y POPC 28 32.068 25.184 6.967 1.00 1.00 MEMB H +ATOM 10711 C310 POPC 28 29.981 24.742 6.717 1.00 1.00 MEMB C +ATOM 10712 H10X POPC 28 30.075 25.580 5.993 1.00 1.00 MEMB H +ATOM 10713 H10Y POPC 28 29.224 25.072 7.467 1.00 1.00 MEMB H +ATOM 10714 C311 POPC 28 29.476 23.492 6.025 1.00 1.00 MEMB C +ATOM 10715 H11X POPC 28 28.426 23.661 5.726 1.00 1.00 MEMB H +ATOM 10716 H11Y POPC 28 29.493 22.656 6.763 1.00 1.00 MEMB H +ATOM 10717 C312 POPC 28 30.324 23.117 4.801 1.00 1.00 MEMB C +ATOM 10718 H12X POPC 28 29.941 22.142 4.431 1.00 1.00 MEMB H +ATOM 10719 H12Y POPC 28 31.389 22.976 5.087 1.00 1.00 MEMB H +ATOM 10720 C313 POPC 28 30.262 24.136 3.655 1.00 1.00 MEMB C +ATOM 10721 H13X POPC 28 30.927 23.791 2.833 1.00 1.00 MEMB H +ATOM 10722 H13Y POPC 28 30.625 25.132 3.989 1.00 1.00 MEMB H +ATOM 10723 C314 POPC 28 28.838 24.287 3.125 1.00 1.00 MEMB C +ATOM 10724 H14X POPC 28 28.243 24.868 3.863 1.00 1.00 MEMB H +ATOM 10725 H14Y POPC 28 28.405 23.283 3.021 1.00 1.00 MEMB H +ATOM 10726 C315 POPC 28 28.720 24.955 1.767 1.00 1.00 MEMB C +ATOM 10727 H15X POPC 28 27.642 25.176 1.589 1.00 1.00 MEMB H +ATOM 10728 H15Y POPC 28 29.033 24.237 0.970 1.00 1.00 MEMB H +ATOM 10729 C316 POPC 28 29.539 26.237 1.693 1.00 1.00 MEMB C +ATOM 10730 H16X POPC 28 29.131 26.857 0.860 1.00 1.00 MEMB H +ATOM 10731 H16Y POPC 28 30.604 26.001 1.469 1.00 1.00 MEMB H +ATOM 10732 H16Z POPC 28 29.511 26.847 2.611 1.00 1.00 MEMB H +ATOM 10733 N POPC 29 -30.097 -21.906 18.034 1.00 1.00 MEMB N +ATOM 10734 C12 POPC 29 -29.361 -22.730 19.079 1.00 1.00 MEMB C +ATOM 10735 H12A POPC 29 -29.428 -22.141 19.994 1.00 1.00 MEMB H +ATOM 10736 H12B POPC 29 -28.300 -22.785 18.839 1.00 1.00 MEMB H +ATOM 10737 C13 POPC 29 -31.504 -21.655 18.490 1.00 1.00 MEMB C +ATOM 10738 H13A POPC 29 -32.095 -22.564 18.337 1.00 1.00 MEMB H +ATOM 10739 H13B POPC 29 -31.537 -21.549 19.568 1.00 1.00 MEMB H +ATOM 10740 H13C POPC 29 -31.962 -20.823 17.984 1.00 1.00 MEMB H +ATOM 10741 C14 POPC 29 -29.312 -20.635 17.940 1.00 1.00 MEMB C +ATOM 10742 H14A POPC 29 -28.294 -20.835 17.594 1.00 1.00 MEMB H +ATOM 10743 H14B POPC 29 -29.764 -19.928 17.256 1.00 1.00 MEMB H +ATOM 10744 H14C POPC 29 -29.221 -20.160 18.910 1.00 1.00 MEMB H +ATOM 10745 C15 POPC 29 -30.145 -22.505 16.659 1.00 1.00 MEMB C +ATOM 10746 H15A POPC 29 -30.827 -23.354 16.621 1.00 1.00 MEMB H +ATOM 10747 H15B POPC 29 -29.167 -22.833 16.334 1.00 1.00 MEMB H +ATOM 10748 H15C POPC 29 -30.491 -21.756 15.947 1.00 1.00 MEMB H +ATOM 10749 C11 POPC 29 -29.828 -24.150 19.450 1.00 1.00 MEMB C +ATOM 10750 H11A POPC 29 -29.254 -24.420 20.373 1.00 1.00 MEMB H +ATOM 10751 H11B POPC 29 -29.527 -24.858 18.641 1.00 1.00 MEMB H +ATOM 10752 P POPC 29 -31.909 -25.621 19.950 1.00 1.00 MEMB P +ATOM 10753 O13 POPC 29 -33.341 -25.459 20.290 1.00 1.00 MEMB O +ATOM 10754 O14 POPC 29 -30.998 -26.333 20.887 1.00 1.00 MEMB O +ATOM 10755 O12 POPC 29 -31.233 -24.186 19.708 1.00 1.00 MEMB O +ATOM 10756 O11 POPC 29 -31.778 -26.279 18.509 1.00 1.00 MEMB O +ATOM 10757 C1 POPC 29 -32.592 -25.778 17.447 1.00 1.00 MEMB C +ATOM 10758 HA POPC 29 -32.386 -24.698 17.269 1.00 1.00 MEMB H +ATOM 10759 HB POPC 29 -33.671 -25.917 17.683 1.00 1.00 MEMB H +ATOM 10760 C2 POPC 29 -32.303 -26.542 16.134 1.00 1.00 MEMB C +ATOM 10761 HS POPC 29 -32.729 -27.565 16.255 1.00 1.00 MEMB H +ATOM 10762 O21 POPC 29 -30.876 -26.622 16.005 1.00 1.00 MEMB O +ATOM 10763 C21 POPC 29 -30.499 -27.178 14.907 1.00 1.00 MEMB C +ATOM 10764 O22 POPC 29 -31.083 -28.042 14.271 1.00 1.00 MEMB O +ATOM 10765 C22 POPC 29 -29.244 -26.386 14.490 1.00 1.00 MEMB C +ATOM 10766 H2R POPC 29 -28.449 -26.935 15.017 1.00 1.00 MEMB H +ATOM 10767 H2S POPC 29 -29.213 -25.349 14.839 1.00 1.00 MEMB H +ATOM 10768 C3 POPC 29 -32.948 -25.849 14.885 1.00 1.00 MEMB C +ATOM 10769 HX POPC 29 -34.053 -25.880 14.995 1.00 1.00 MEMB H +ATOM 10770 HY POPC 29 -32.718 -26.436 13.963 1.00 1.00 MEMB H +ATOM 10771 O31 POPC 29 -32.451 -24.490 14.776 1.00 1.00 MEMB O +ATOM 10772 C31 POPC 29 -32.554 -23.969 13.566 1.00 1.00 MEMB C +ATOM 10773 O32 POPC 29 -33.188 -24.445 12.643 1.00 1.00 MEMB O +ATOM 10774 C32 POPC 29 -31.640 -22.752 13.488 1.00 1.00 MEMB C +ATOM 10775 H2X POPC 29 -30.592 -23.100 13.529 1.00 1.00 MEMB H +ATOM 10776 H2Y POPC 29 -31.827 -22.106 14.364 1.00 1.00 MEMB H +ATOM 10777 C23 POPC 29 -29.094 -26.357 12.964 1.00 1.00 MEMB C +ATOM 10778 H3R POPC 29 -29.573 -27.325 12.802 1.00 1.00 MEMB H +ATOM 10779 H3S POPC 29 -28.050 -26.395 12.574 1.00 1.00 MEMB H +ATOM 10780 C24 POPC 29 -29.863 -25.295 12.218 1.00 1.00 MEMB C +ATOM 10781 H4R POPC 29 -29.450 -24.344 12.566 1.00 1.00 MEMB H +ATOM 10782 H4S POPC 29 -30.936 -25.496 12.442 1.00 1.00 MEMB H +ATOM 10783 C25 POPC 29 -29.796 -25.230 10.712 1.00 1.00 MEMB C +ATOM 10784 H5R POPC 29 -28.752 -25.393 10.320 1.00 1.00 MEMB H +ATOM 10785 H5S POPC 29 -30.150 -24.286 10.255 1.00 1.00 MEMB H +ATOM 10786 C26 POPC 29 -30.838 -26.208 10.238 1.00 1.00 MEMB C +ATOM 10787 H6R POPC 29 -31.368 -26.962 10.856 1.00 1.00 MEMB H +ATOM 10788 H6S POPC 29 -29.958 -26.807 10.027 1.00 1.00 MEMB H +ATOM 10789 C27 POPC 29 -31.121 -26.228 8.797 1.00 1.00 MEMB C +ATOM 10790 H7R POPC 29 -31.249 -27.345 8.753 1.00 1.00 MEMB H +ATOM 10791 H7S POPC 29 -30.171 -25.801 8.371 1.00 1.00 MEMB H +ATOM 10792 C28 POPC 29 -32.239 -25.543 8.102 1.00 1.00 MEMB C +ATOM 10793 H8R POPC 29 -31.828 -25.206 7.116 1.00 1.00 MEMB H +ATOM 10794 H8S POPC 29 -32.408 -24.696 8.795 1.00 1.00 MEMB H +ATOM 10795 C29 POPC 29 -33.325 -26.575 7.941 1.00 1.00 MEMB C +ATOM 10796 H91 POPC 29 -33.427 -27.212 8.838 1.00 1.00 MEMB H +ATOM 10797 C210 POPC 29 -33.874 -27.027 6.797 1.00 1.00 MEMB C +ATOM 10798 H101 POPC 29 -34.527 -27.905 6.883 1.00 1.00 MEMB H +ATOM 10799 C211 POPC 29 -33.596 -26.651 5.351 1.00 1.00 MEMB C +ATOM 10800 H11R POPC 29 -33.490 -27.592 4.762 1.00 1.00 MEMB H +ATOM 10801 H11S POPC 29 -32.642 -26.097 5.179 1.00 1.00 MEMB H +ATOM 10802 C212 POPC 29 -34.782 -25.872 4.772 1.00 1.00 MEMB C +ATOM 10803 H12R POPC 29 -34.606 -24.777 4.856 1.00 1.00 MEMB H +ATOM 10804 H12S POPC 29 -35.695 -26.118 5.365 1.00 1.00 MEMB H +ATOM 10805 C213 POPC 29 -35.172 -26.249 3.340 1.00 1.00 MEMB C +ATOM 10806 H13R POPC 29 -36.125 -25.713 3.127 1.00 1.00 MEMB H +ATOM 10807 H13S POPC 29 -35.371 -27.341 3.261 1.00 1.00 MEMB H +ATOM 10808 C214 POPC 29 -34.202 -25.856 2.238 1.00 1.00 MEMB C +ATOM 10809 H14R POPC 29 -33.271 -26.442 2.316 1.00 1.00 MEMB H +ATOM 10810 H14S POPC 29 -33.931 -24.780 2.341 1.00 1.00 MEMB H +ATOM 10811 C215 POPC 29 -34.875 -26.144 0.892 1.00 1.00 MEMB C +ATOM 10812 H15R POPC 29 -35.778 -25.491 0.814 1.00 1.00 MEMB H +ATOM 10813 H15S POPC 29 -35.204 -27.200 0.832 1.00 1.00 MEMB H +ATOM 10814 C216 POPC 29 -33.988 -25.800 -0.284 1.00 1.00 MEMB C +ATOM 10815 H16R POPC 29 -34.519 -26.137 -1.202 1.00 1.00 MEMB H +ATOM 10816 H16S POPC 29 -33.056 -26.415 -0.249 1.00 1.00 MEMB H +ATOM 10817 C217 POPC 29 -33.853 -24.251 -0.179 1.00 1.00 MEMB C +ATOM 10818 H17R POPC 29 -33.096 -23.973 0.584 1.00 1.00 MEMB H +ATOM 10819 H17S POPC 29 -34.846 -23.865 0.067 1.00 1.00 MEMB H +ATOM 10820 C218 POPC 29 -33.688 -23.448 -1.428 1.00 1.00 MEMB C +ATOM 10821 H18R POPC 29 -32.988 -22.756 -1.908 1.00 1.00 MEMB H +ATOM 10822 H18S POPC 29 -34.392 -23.754 -2.226 1.00 1.00 MEMB H +ATOM 10823 H18T POPC 29 -32.806 -24.063 -1.314 1.00 1.00 MEMB H +ATOM 10824 C33 POPC 29 -31.854 -21.978 12.177 1.00 1.00 MEMB C +ATOM 10825 H3X POPC 29 -32.940 -21.764 12.048 1.00 1.00 MEMB H +ATOM 10826 H3Y POPC 29 -31.533 -22.621 11.324 1.00 1.00 MEMB H +ATOM 10827 C34 POPC 29 -31.050 -20.675 12.123 1.00 1.00 MEMB C +ATOM 10828 H4X POPC 29 -29.974 -20.943 12.032 1.00 1.00 MEMB H +ATOM 10829 H4Y POPC 29 -31.192 -20.068 13.043 1.00 1.00 MEMB H +ATOM 10830 C35 POPC 29 -31.402 -19.805 10.915 1.00 1.00 MEMB C +ATOM 10831 H5X POPC 29 -30.986 -18.787 11.103 1.00 1.00 MEMB H +ATOM 10832 H5Y POPC 29 -32.503 -19.694 10.846 1.00 1.00 MEMB H +ATOM 10833 C36 POPC 29 -30.760 -20.361 9.633 1.00 1.00 MEMB C +ATOM 10834 H6X POPC 29 -30.433 -21.408 9.799 1.00 1.00 MEMB H +ATOM 10835 H6Y POPC 29 -29.845 -19.751 9.451 1.00 1.00 MEMB H +ATOM 10836 C37 POPC 29 -31.599 -20.348 8.353 1.00 1.00 MEMB C +ATOM 10837 H7X POPC 29 -31.274 -19.406 7.860 1.00 1.00 MEMB H +ATOM 10838 H7Y POPC 29 -32.697 -20.352 8.543 1.00 1.00 MEMB H +ATOM 10839 C38 POPC 29 -31.246 -21.436 7.333 1.00 1.00 MEMB C +ATOM 10840 H8X POPC 29 -31.848 -22.350 7.535 1.00 1.00 MEMB H +ATOM 10841 H8Y POPC 29 -30.167 -21.669 7.469 1.00 1.00 MEMB H +ATOM 10842 C39 POPC 29 -31.438 -20.948 5.891 1.00 1.00 MEMB C +ATOM 10843 H9X POPC 29 -31.020 -19.923 5.776 1.00 1.00 MEMB H +ATOM 10844 H9Y POPC 29 -32.517 -20.909 5.620 1.00 1.00 MEMB H +ATOM 10845 C310 POPC 29 -30.774 -21.818 4.846 1.00 1.00 MEMB C +ATOM 10846 H10X POPC 29 -31.309 -22.797 4.910 1.00 1.00 MEMB H +ATOM 10847 H10Y POPC 29 -29.698 -22.016 5.059 1.00 1.00 MEMB H +ATOM 10848 C311 POPC 29 -30.937 -21.155 3.464 1.00 1.00 MEMB C +ATOM 10849 H11X POPC 29 -30.615 -20.092 3.484 1.00 1.00 MEMB H +ATOM 10850 H11Y POPC 29 -32.021 -21.215 3.201 1.00 1.00 MEMB H +ATOM 10851 C312 POPC 29 -30.243 -21.942 2.378 1.00 1.00 MEMB C +ATOM 10852 H12X POPC 29 -29.136 -21.775 2.422 1.00 1.00 MEMB H +ATOM 10853 H12Y POPC 29 -30.531 -21.550 1.370 1.00 1.00 MEMB H +ATOM 10854 C313 POPC 29 -30.703 -23.418 2.715 1.00 1.00 MEMB C +ATOM 10855 H13X POPC 29 -31.771 -23.440 2.987 1.00 1.00 MEMB H +ATOM 10856 H13Y POPC 29 -30.006 -23.735 3.515 1.00 1.00 MEMB H +ATOM 10857 C314 POPC 29 -30.858 -24.389 1.534 1.00 1.00 MEMB C +ATOM 10858 H14X POPC 29 -30.072 -23.719 1.155 1.00 1.00 MEMB H +ATOM 10859 H14Y POPC 29 -31.182 -23.687 0.787 1.00 1.00 MEMB H +ATOM 10860 C315 POPC 29 -30.556 -26.150 1.353 1.00 1.00 MEMB C +ATOM 10861 H15X POPC 29 -31.501 -26.531 1.678 1.00 1.00 MEMB H +ATOM 10862 H15Y POPC 29 -29.827 -26.477 2.107 1.00 1.00 MEMB H +ATOM 10863 C316 POPC 29 -30.072 -27.268 0.123 1.00 1.00 MEMB C +ATOM 10864 H16X POPC 29 -29.720 -28.271 0.419 1.00 1.00 MEMB H +ATOM 10865 H16Y POPC 29 -29.152 -27.086 -0.478 1.00 1.00 MEMB H +ATOM 10866 H16Z POPC 29 -30.630 -27.324 -0.828 1.00 1.00 MEMB H +ATOM 10867 N POPC 30 -30.690 14.631 20.078 1.00 1.00 MEMB N +ATOM 10868 C12 POPC 30 -31.052 15.507 18.880 1.00 1.00 MEMB C +ATOM 10869 H12A POPC 30 -30.701 14.994 17.991 1.00 1.00 MEMB H +ATOM 10870 H12B POPC 30 -30.511 16.438 18.948 1.00 1.00 MEMB H +ATOM 10871 C13 POPC 30 -31.256 13.264 19.837 1.00 1.00 MEMB C +ATOM 10872 H13A POPC 30 -30.855 12.489 20.475 1.00 1.00 MEMB H +ATOM 10873 H13B POPC 30 -32.343 13.271 19.898 1.00 1.00 MEMB H +ATOM 10874 H13C POPC 30 -31.016 12.953 18.818 1.00 1.00 MEMB H +ATOM 10875 C14 POPC 30 -29.226 14.435 20.204 1.00 1.00 MEMB C +ATOM 10876 H14A POPC 30 -28.999 13.668 20.949 1.00 1.00 MEMB H +ATOM 10877 H14B POPC 30 -28.769 14.074 19.290 1.00 1.00 MEMB H +ATOM 10878 H14C POPC 30 -28.705 15.324 20.553 1.00 1.00 MEMB H +ATOM 10879 C15 POPC 30 -31.207 15.264 21.326 1.00 1.00 MEMB C +ATOM 10880 H15A POPC 30 -31.186 14.571 22.154 1.00 1.00 MEMB H +ATOM 10881 H15B POPC 30 -32.251 15.527 21.143 1.00 1.00 MEMB H +ATOM 10882 H15C POPC 30 -30.628 16.142 21.594 1.00 1.00 MEMB H +ATOM 10883 C11 POPC 30 -32.556 15.850 18.631 1.00 1.00 MEMB C +ATOM 10884 H11A POPC 30 -32.672 16.190 17.570 1.00 1.00 MEMB H +ATOM 10885 H11B POPC 30 -32.851 16.711 19.270 1.00 1.00 MEMB H +ATOM 10886 P POPC 30 -34.693 14.348 18.111 1.00 1.00 MEMB P +ATOM 10887 O13 POPC 30 -35.476 15.557 17.820 1.00 1.00 MEMB O +ATOM 10888 O14 POPC 30 -35.381 13.230 18.793 1.00 1.00 MEMB O +ATOM 10889 O12 POPC 30 -33.405 14.752 18.940 1.00 1.00 MEMB O +ATOM 10890 O11 POPC 30 -34.109 13.822 16.752 1.00 1.00 MEMB O +ATOM 10891 C1 POPC 30 -33.467 12.558 16.776 1.00 1.00 MEMB C +ATOM 10892 HA POPC 30 -34.189 11.744 17.047 1.00 1.00 MEMB H +ATOM 10893 HB POPC 30 -32.650 12.529 17.523 1.00 1.00 MEMB H +ATOM 10894 C2 POPC 30 -32.840 12.265 15.396 1.00 1.00 MEMB C +ATOM 10895 HS POPC 30 -32.260 11.331 15.561 1.00 1.00 MEMB H +ATOM 10896 O21 POPC 30 -32.031 13.278 14.832 1.00 1.00 MEMB O +ATOM 10897 C21 POPC 30 -30.863 13.335 15.377 1.00 1.00 MEMB C +ATOM 10898 O22 POPC 30 -30.507 12.738 16.381 1.00 1.00 MEMB O +ATOM 10899 C22 POPC 30 -30.043 14.306 14.530 1.00 1.00 MEMB C +ATOM 10900 H2R POPC 30 -29.034 13.880 14.396 1.00 1.00 MEMB H +ATOM 10901 H2S POPC 30 -29.979 15.230 15.133 1.00 1.00 MEMB H +ATOM 10902 C3 POPC 30 -33.906 11.988 14.357 1.00 1.00 MEMB C +ATOM 10903 HX POPC 30 -34.482 11.385 15.055 1.00 1.00 MEMB H +ATOM 10904 HY POPC 30 -33.493 11.496 13.442 1.00 1.00 MEMB H +ATOM 10905 O31 POPC 30 -34.737 13.074 14.022 1.00 1.00 MEMB O +ATOM 10906 C31 POPC 30 -35.810 12.760 13.356 1.00 1.00 MEMB C +ATOM 10907 O32 POPC 30 -36.230 11.648 13.081 1.00 1.00 MEMB O +ATOM 10908 C32 POPC 30 -36.366 14.061 12.899 1.00 1.00 MEMB C +ATOM 10909 H2X POPC 30 -36.702 14.629 13.794 1.00 1.00 MEMB H +ATOM 10910 H2Y POPC 30 -37.178 13.799 12.222 1.00 1.00 MEMB H +ATOM 10911 C23 POPC 30 -30.682 14.645 13.151 1.00 1.00 MEMB C +ATOM 10912 H3R POPC 30 -31.662 15.143 13.336 1.00 1.00 MEMB H +ATOM 10913 H3S POPC 30 -30.901 13.727 12.559 1.00 1.00 MEMB H +ATOM 10914 C24 POPC 30 -29.823 15.604 12.321 1.00 1.00 MEMB C +ATOM 10915 H4R POPC 30 -28.832 15.156 12.090 1.00 1.00 MEMB H +ATOM 10916 H4S POPC 30 -29.654 16.523 12.926 1.00 1.00 MEMB H +ATOM 10917 C25 POPC 30 -30.525 16.039 11.028 1.00 1.00 MEMB C +ATOM 10918 H5R POPC 30 -31.506 16.479 11.323 1.00 1.00 MEMB H +ATOM 10919 H5S POPC 30 -30.750 15.168 10.376 1.00 1.00 MEMB H +ATOM 10920 C26 POPC 30 -29.713 17.068 10.229 1.00 1.00 MEMB C +ATOM 10921 H6R POPC 30 -29.332 17.842 10.935 1.00 1.00 MEMB H +ATOM 10922 H6S POPC 30 -30.400 17.581 9.520 1.00 1.00 MEMB H +ATOM 10923 C27 POPC 30 -28.529 16.467 9.437 1.00 1.00 MEMB C +ATOM 10924 H7R POPC 30 -27.757 16.134 10.165 1.00 1.00 MEMB H +ATOM 10925 H7S POPC 30 -28.064 17.285 8.843 1.00 1.00 MEMB H +ATOM 10926 C28 POPC 30 -28.894 15.313 8.467 1.00 1.00 MEMB C +ATOM 10927 H8R POPC 30 -28.332 15.442 7.517 1.00 1.00 MEMB H +ATOM 10928 H8S POPC 30 -29.970 15.402 8.201 1.00 1.00 MEMB H +ATOM 10929 C29 POPC 30 -28.532 13.957 9.026 1.00 1.00 MEMB C +ATOM 10930 H91 POPC 30 -27.520 13.899 9.453 1.00 1.00 MEMB H +ATOM 10931 C210 POPC 30 -29.274 12.838 9.021 1.00 1.00 MEMB C +ATOM 10932 H101 POPC 30 -28.891 11.953 9.550 1.00 1.00 MEMB H +ATOM 10933 C211 POPC 30 -30.651 12.654 8.455 1.00 1.00 MEMB C +ATOM 10934 H11R POPC 30 -31.123 13.612 8.152 1.00 1.00 MEMB H +ATOM 10935 H11S POPC 30 -31.295 12.211 9.248 1.00 1.00 MEMB H +ATOM 10936 C212 POPC 30 -30.684 11.662 7.281 1.00 1.00 MEMB C +ATOM 10937 H12R POPC 30 -31.751 11.386 7.122 1.00 1.00 MEMB H +ATOM 10938 H12S POPC 30 -30.123 10.735 7.539 1.00 1.00 MEMB H +ATOM 10939 C213 POPC 30 -30.153 12.174 5.946 1.00 1.00 MEMB C +ATOM 10940 H13R POPC 30 -29.045 12.167 5.930 1.00 1.00 MEMB H +ATOM 10941 H13S POPC 30 -30.488 13.210 5.718 1.00 1.00 MEMB H +ATOM 10942 C214 POPC 30 -30.646 11.282 4.823 1.00 1.00 MEMB C +ATOM 10943 H14R POPC 30 -31.762 11.310 4.807 1.00 1.00 MEMB H +ATOM 10944 H14S POPC 30 -30.361 10.221 4.986 1.00 1.00 MEMB H +ATOM 10945 C215 POPC 30 -30.020 11.728 3.502 1.00 1.00 MEMB C +ATOM 10946 H15R POPC 30 -28.985 12.089 3.598 1.00 1.00 MEMB H +ATOM 10947 H15S POPC 30 -30.545 12.697 3.340 1.00 1.00 MEMB H +ATOM 10948 C216 POPC 30 -29.994 10.432 2.563 1.00 1.00 MEMB C +ATOM 10949 H16R POPC 30 -30.975 10.122 2.414 1.00 1.00 MEMB H +ATOM 10950 H16S POPC 30 -29.721 9.589 3.148 1.00 1.00 MEMB H +ATOM 10951 C217 POPC 30 -29.516 10.284 1.034 1.00 1.00 MEMB C +ATOM 10952 H17R POPC 30 -28.515 10.649 0.797 1.00 1.00 MEMB H +ATOM 10953 H17S POPC 30 -29.850 11.270 1.434 1.00 1.00 MEMB H +ATOM 10954 C218 POPC 30 -30.286 9.492 -0.376 1.00 1.00 MEMB C +ATOM 10955 H18R POPC 30 -31.376 9.305 -0.378 1.00 1.00 MEMB H +ATOM 10956 H18S POPC 30 -29.880 8.647 -0.842 1.00 1.00 MEMB H +ATOM 10957 H18T POPC 30 -30.600 10.085 -1.305 1.00 1.00 MEMB H +ATOM 10958 C33 POPC 30 -35.349 14.839 12.048 1.00 1.00 MEMB C +ATOM 10959 H3X POPC 30 -34.469 15.170 12.642 1.00 1.00 MEMB H +ATOM 10960 H3Y POPC 30 -35.895 15.748 11.711 1.00 1.00 MEMB H +ATOM 10961 C34 POPC 30 -34.874 14.059 10.812 1.00 1.00 MEMB C +ATOM 10962 H4X POPC 30 -35.768 13.716 10.246 1.00 1.00 MEMB H +ATOM 10963 H4Y POPC 30 -34.296 13.151 11.104 1.00 1.00 MEMB H +ATOM 10964 C35 POPC 30 -33.973 14.935 9.936 1.00 1.00 MEMB C +ATOM 10965 H5X POPC 30 -32.974 14.995 10.421 1.00 1.00 MEMB H +ATOM 10966 H5Y POPC 30 -34.394 15.963 9.898 1.00 1.00 MEMB H +ATOM 10967 C36 POPC 30 -33.798 14.420 8.506 1.00 1.00 MEMB C +ATOM 10968 H6X POPC 30 -34.791 14.144 8.097 1.00 1.00 MEMB H +ATOM 10969 H6Y POPC 30 -33.224 13.471 8.555 1.00 1.00 MEMB H +ATOM 10970 C37 POPC 30 -33.092 15.440 7.582 1.00 1.00 MEMB C +ATOM 10971 H7X POPC 30 -32.737 14.901 6.677 1.00 1.00 MEMB H +ATOM 10972 H7Y POPC 30 -32.179 15.828 8.084 1.00 1.00 MEMB H +ATOM 10973 C38 POPC 30 -33.976 16.637 7.161 1.00 1.00 MEMB C +ATOM 10974 H8X POPC 30 -33.459 17.271 6.404 1.00 1.00 MEMB H +ATOM 10975 H8Y POPC 30 -34.141 17.282 8.052 1.00 1.00 MEMB H +ATOM 10976 C39 POPC 30 -35.339 16.234 6.579 1.00 1.00 MEMB C +ATOM 10977 H9X POPC 30 -35.943 17.146 6.374 1.00 1.00 MEMB H +ATOM 10978 H9Y POPC 30 -35.907 15.655 7.336 1.00 1.00 MEMB H +ATOM 10979 C310 POPC 30 -35.214 15.435 5.280 1.00 1.00 MEMB C +ATOM 10980 H10X POPC 30 -35.975 14.624 5.244 1.00 1.00 MEMB H +ATOM 10981 H10Y POPC 30 -34.229 14.921 5.243 1.00 1.00 MEMB H +ATOM 10982 C311 POPC 30 -35.402 16.356 4.063 1.00 1.00 MEMB C +ATOM 10983 H11X POPC 30 -34.506 17.009 3.956 1.00 1.00 MEMB H +ATOM 10984 H11Y POPC 30 -36.302 16.988 4.198 1.00 1.00 MEMB H +ATOM 10985 C312 POPC 30 -35.582 15.595 2.774 1.00 1.00 MEMB C +ATOM 10986 H12X POPC 30 -35.880 16.210 1.904 1.00 1.00 MEMB H +ATOM 10987 H12Y POPC 30 -36.371 14.831 2.894 1.00 1.00 MEMB H +ATOM 10988 C313 POPC 30 -34.327 14.857 2.468 1.00 1.00 MEMB C +ATOM 10989 H13X POPC 30 -33.579 14.872 3.295 1.00 1.00 MEMB H +ATOM 10990 H13Y POPC 30 -33.821 15.245 1.562 1.00 1.00 MEMB H +ATOM 10991 C314 POPC 30 -34.718 13.441 2.299 1.00 1.00 MEMB C +ATOM 10992 H14X POPC 30 -35.395 12.918 3.011 1.00 1.00 MEMB H +ATOM 10993 H14Y POPC 30 -33.820 13.015 2.657 1.00 1.00 MEMB H +ATOM 10994 C315 POPC 30 -35.023 13.142 0.857 1.00 1.00 MEMB C +ATOM 10995 H15X POPC 30 -36.092 13.378 0.908 1.00 1.00 MEMB H +ATOM 10996 H15Y POPC 30 -34.753 12.067 0.751 1.00 1.00 MEMB H +ATOM 10997 C316 POPC 30 -34.337 13.713 -0.406 1.00 1.00 MEMB C +ATOM 10998 H16X POPC 30 -33.302 13.600 -0.456 1.00 1.00 MEMB H +ATOM 10999 H16Y POPC 30 -34.625 14.758 -0.579 1.00 1.00 MEMB H +ATOM 11000 H16Z POPC 30 -34.669 13.097 -1.283 1.00 1.00 MEMB H +ATOM 11001 N POPC 31 31.211 -16.421 18.500 1.00 1.00 MEMB N +ATOM 11002 C12 POPC 31 32.614 -16.971 18.742 1.00 1.00 MEMB C +ATOM 11003 H12A POPC 31 33.247 -16.742 17.884 1.00 1.00 MEMB H +ATOM 11004 H12B POPC 31 32.562 -18.044 18.799 1.00 1.00 MEMB H +ATOM 11005 C13 POPC 31 31.059 -14.960 18.845 1.00 1.00 MEMB C +ATOM 11006 H13A POPC 31 31.580 -14.722 19.773 1.00 1.00 MEMB H +ATOM 11007 H13B POPC 31 31.484 -14.300 18.106 1.00 1.00 MEMB H +ATOM 11008 H13C POPC 31 30.017 -14.717 18.973 1.00 1.00 MEMB H +ATOM 11009 C14 POPC 31 30.884 -16.649 17.058 1.00 1.00 MEMB C +ATOM 11010 H14A POPC 31 29.925 -16.232 16.798 1.00 1.00 MEMB H +ATOM 11011 H14B POPC 31 31.640 -16.194 16.410 1.00 1.00 MEMB H +ATOM 11012 H14C POPC 31 30.874 -17.708 16.835 1.00 1.00 MEMB H +ATOM 11013 C15 POPC 31 30.224 -17.140 19.346 1.00 1.00 MEMB C +ATOM 11014 H15A POPC 31 30.237 -18.207 19.218 1.00 1.00 MEMB H +ATOM 11015 H15B POPC 31 29.219 -16.787 19.140 1.00 1.00 MEMB H +ATOM 11016 H15C POPC 31 30.399 -16.924 20.405 1.00 1.00 MEMB H +ATOM 11017 C11 POPC 31 33.355 -16.544 20.008 1.00 1.00 MEMB C +ATOM 11018 H11A POPC 31 34.275 -17.154 20.149 1.00 1.00 MEMB H +ATOM 11019 H11B POPC 31 32.710 -16.688 20.893 1.00 1.00 MEMB H +ATOM 11020 P POPC 31 35.095 -14.719 19.488 1.00 1.00 MEMB P +ATOM 11021 O13 POPC 31 36.101 -15.736 19.839 1.00 1.00 MEMB O +ATOM 11022 O14 POPC 31 35.172 -13.525 20.333 1.00 1.00 MEMB O +ATOM 11023 O12 POPC 31 33.665 -15.193 19.921 1.00 1.00 MEMB O +ATOM 11024 O11 POPC 31 34.882 -14.596 17.886 1.00 1.00 MEMB O +ATOM 11025 C1 POPC 31 33.754 -14.180 17.080 1.00 1.00 MEMB C +ATOM 11026 HA POPC 31 33.252 -13.285 17.481 1.00 1.00 MEMB H +ATOM 11027 HB POPC 31 32.985 -14.962 16.968 1.00 1.00 MEMB H +ATOM 11028 C2 POPC 31 34.158 -13.901 15.597 1.00 1.00 MEMB C +ATOM 11029 HS POPC 31 33.296 -13.989 14.887 1.00 1.00 MEMB H +ATOM 11030 O21 POPC 31 35.187 -14.679 15.204 1.00 1.00 MEMB O +ATOM 11031 C21 POPC 31 34.859 -15.815 15.172 1.00 1.00 MEMB C +ATOM 11032 O22 POPC 31 33.756 -16.362 15.155 1.00 1.00 MEMB O +ATOM 11033 C22 POPC 31 36.135 -16.335 14.878 1.00 1.00 MEMB C +ATOM 11034 H2R POPC 31 36.015 -17.237 15.496 1.00 1.00 MEMB H +ATOM 11035 H2S POPC 31 37.062 -15.912 15.311 1.00 1.00 MEMB H +ATOM 11036 C3 POPC 31 34.695 -12.603 15.345 1.00 1.00 MEMB C +ATOM 11037 HX POPC 31 35.434 -12.710 16.150 1.00 1.00 MEMB H +ATOM 11038 HY POPC 31 33.866 -11.932 15.592 1.00 1.00 MEMB H +ATOM 11039 O31 POPC 31 35.406 -12.481 14.080 1.00 1.00 MEMB O +ATOM 11040 C31 POPC 31 34.677 -12.047 13.067 1.00 1.00 MEMB C +ATOM 11041 O32 POPC 31 33.489 -11.791 13.111 1.00 1.00 MEMB O +ATOM 11042 C32 POPC 31 35.579 -11.838 11.848 1.00 1.00 MEMB C +ATOM 11043 H2X POPC 31 36.621 -11.609 12.159 1.00 1.00 MEMB H +ATOM 11044 H2Y POPC 31 35.193 -10.968 11.277 1.00 1.00 MEMB H +ATOM 11045 C23 POPC 31 36.063 -16.201 13.322 1.00 1.00 MEMB C +ATOM 11046 H3R POPC 31 36.303 -15.222 12.907 1.00 1.00 MEMB H +ATOM 11047 H3S POPC 31 35.227 -16.749 12.813 1.00 1.00 MEMB H +ATOM 11048 C24 POPC 31 37.207 -16.825 12.728 1.00 1.00 MEMB C +ATOM 11049 H4R POPC 31 37.469 -17.349 13.673 1.00 1.00 MEMB H +ATOM 11050 H4S POPC 31 38.162 -16.284 12.838 1.00 1.00 MEMB H +ATOM 11051 C25 POPC 31 36.877 -17.739 11.476 1.00 1.00 MEMB C +ATOM 11052 H5R POPC 31 35.929 -18.304 11.578 1.00 1.00 MEMB H +ATOM 11053 H5S POPC 31 37.505 -18.634 11.273 1.00 1.00 MEMB H +ATOM 11054 C26 POPC 31 37.022 -17.184 10.120 1.00 1.00 MEMB C +ATOM 11055 H6R POPC 31 36.060 -16.710 9.897 1.00 1.00 MEMB H +ATOM 11056 H6S POPC 31 37.090 -17.997 9.403 1.00 1.00 MEMB H +ATOM 11057 C27 POPC 31 38.336 -16.502 9.852 1.00 1.00 MEMB C +ATOM 11058 H7R POPC 31 39.221 -17.159 10.025 1.00 1.00 MEMB H +ATOM 11059 H7S POPC 31 38.391 -15.651 10.549 1.00 1.00 MEMB H +ATOM 11060 C28 POPC 31 38.305 -16.155 8.379 1.00 1.00 MEMB C +ATOM 11061 H8R POPC 31 37.272 -15.783 8.177 1.00 1.00 MEMB H +ATOM 11062 H8S POPC 31 38.449 -17.096 7.796 1.00 1.00 MEMB H +ATOM 11063 C29 POPC 31 39.335 -15.160 7.973 1.00 1.00 MEMB C +ATOM 11064 H91 POPC 31 40.091 -14.885 8.728 1.00 1.00 MEMB H +ATOM 11065 C210 POPC 31 39.356 -14.639 6.741 1.00 1.00 MEMB C +ATOM 11066 H101 POPC 31 40.113 -13.879 6.502 1.00 1.00 MEMB H +ATOM 11067 C211 POPC 31 38.375 -14.970 5.634 1.00 1.00 MEMB C +ATOM 11068 H11R POPC 31 37.711 -15.832 5.876 1.00 1.00 MEMB H +ATOM 11069 H11S POPC 31 38.929 -15.252 4.713 1.00 1.00 MEMB H +ATOM 11070 C212 POPC 31 37.502 -13.725 5.394 1.00 1.00 MEMB C +ATOM 11071 H12R POPC 31 38.164 -12.856 5.175 1.00 1.00 MEMB H +ATOM 11072 H12S POPC 31 36.925 -13.513 6.324 1.00 1.00 MEMB H +ATOM 11073 C213 POPC 31 36.506 -13.783 4.233 1.00 1.00 MEMB C +ATOM 11074 H13R POPC 31 35.766 -14.591 4.381 1.00 1.00 MEMB H +ATOM 11075 H13S POPC 31 37.053 -13.944 3.281 1.00 1.00 MEMB H +ATOM 11076 C214 POPC 31 35.708 -12.493 4.120 1.00 1.00 MEMB C +ATOM 11077 H14R POPC 31 36.399 -11.629 4.230 1.00 1.00 MEMB H +ATOM 11078 H14S POPC 31 35.019 -12.500 4.990 1.00 1.00 MEMB H +ATOM 11079 C215 POPC 31 34.873 -12.381 2.837 1.00 1.00 MEMB C +ATOM 11080 H15R POPC 31 34.483 -11.343 2.769 1.00 1.00 MEMB H +ATOM 11081 H15S POPC 31 34.010 -13.076 2.930 1.00 1.00 MEMB H +ATOM 11082 C216 POPC 31 35.597 -12.722 1.524 1.00 1.00 MEMB C +ATOM 11083 H16R POPC 31 35.724 -13.824 1.438 1.00 1.00 MEMB H +ATOM 11084 H16S POPC 31 36.620 -12.305 1.535 1.00 1.00 MEMB H +ATOM 11085 C217 POPC 31 34.826 -12.222 0.294 1.00 1.00 MEMB C +ATOM 11086 H17R POPC 31 34.635 -11.132 0.354 1.00 1.00 MEMB H +ATOM 11087 H17S POPC 31 33.821 -12.696 0.287 1.00 1.00 MEMB H +ATOM 11088 C218 POPC 31 35.543 -12.503 -1.025 1.00 1.00 MEMB C +ATOM 11089 H18R POPC 31 36.538 -12.008 -1.032 1.00 1.00 MEMB H +ATOM 11090 H18S POPC 31 34.949 -12.105 -1.877 1.00 1.00 MEMB H +ATOM 11091 H18T POPC 31 35.679 -13.598 -1.157 1.00 1.00 MEMB H +ATOM 11092 C33 POPC 31 35.540 -13.149 11.053 1.00 1.00 MEMB C +ATOM 11093 H3X POPC 31 35.709 -13.973 11.750 1.00 1.00 MEMB H +ATOM 11094 H3Y POPC 31 36.364 -13.179 10.310 1.00 1.00 MEMB H +ATOM 11095 C34 POPC 31 34.183 -13.363 10.381 1.00 1.00 MEMB C +ATOM 11096 H4X POPC 31 34.188 -12.648 9.558 1.00 1.00 MEMB H +ATOM 11097 H4Y POPC 31 33.346 -13.120 11.072 1.00 1.00 MEMB H +ATOM 11098 C35 POPC 31 33.924 -14.722 9.731 1.00 1.00 MEMB C +ATOM 11099 H5X POPC 31 34.156 -15.526 10.460 1.00 1.00 MEMB H +ATOM 11100 H5Y POPC 31 34.606 -14.825 8.857 1.00 1.00 MEMB H +ATOM 11101 C36 POPC 31 32.469 -14.920 9.261 1.00 1.00 MEMB C +ATOM 11102 H6X POPC 31 31.786 -15.018 10.136 1.00 1.00 MEMB H +ATOM 11103 H6Y POPC 31 32.428 -15.856 8.669 1.00 1.00 MEMB H +ATOM 11104 C37 POPC 31 31.881 -13.821 8.384 1.00 1.00 MEMB C +ATOM 11105 H7X POPC 31 31.845 -12.892 9.002 1.00 1.00 MEMB H +ATOM 11106 H7Y POPC 31 30.817 -14.061 8.195 1.00 1.00 MEMB H +ATOM 11107 C38 POPC 31 32.641 -13.622 7.052 1.00 1.00 MEMB C +ATOM 11108 H8X POPC 31 33.688 -13.362 7.286 1.00 1.00 MEMB H +ATOM 11109 H8Y POPC 31 32.175 -12.828 6.413 1.00 1.00 MEMB H +ATOM 11110 C39 POPC 31 32.871 -14.765 6.139 1.00 1.00 MEMB C +ATOM 11111 H9X POPC 31 33.460 -15.511 6.708 1.00 1.00 MEMB H +ATOM 11112 H9Y POPC 31 33.510 -14.377 5.304 1.00 1.00 MEMB H +ATOM 11113 C310 POPC 31 31.530 -15.253 5.651 1.00 1.00 MEMB C +ATOM 11114 H10X POPC 31 30.823 -14.426 5.546 1.00 1.00 MEMB H +ATOM 11115 H10Y POPC 31 31.117 -15.979 6.382 1.00 1.00 MEMB H +ATOM 11116 C311 POPC 31 31.609 -15.809 4.263 1.00 1.00 MEMB C +ATOM 11117 H11X POPC 31 32.238 -15.146 3.620 1.00 1.00 MEMB H +ATOM 11118 H11Y POPC 31 30.597 -15.896 3.814 1.00 1.00 MEMB H +ATOM 11119 C312 POPC 31 32.195 -17.177 4.408 1.00 1.00 MEMB C +ATOM 11120 H12X POPC 31 31.446 -17.881 4.820 1.00 1.00 MEMB H +ATOM 11121 H12Y POPC 31 33.014 -17.103 5.168 1.00 1.00 MEMB H +ATOM 11122 C313 POPC 31 32.749 -17.634 3.088 1.00 1.00 MEMB C +ATOM 11123 H13X POPC 31 33.286 -18.562 3.282 1.00 1.00 MEMB H +ATOM 11124 H13Y POPC 31 33.363 -16.861 2.578 1.00 1.00 MEMB H +ATOM 11125 C314 POPC 31 31.875 -18.302 2.105 1.00 1.00 MEMB C +ATOM 11126 H14X POPC 31 30.885 -17.818 2.148 1.00 1.00 MEMB H +ATOM 11127 H14Y POPC 31 31.802 -19.394 2.350 1.00 1.00 MEMB H +ATOM 11128 C315 POPC 31 32.530 -18.167 0.756 1.00 1.00 MEMB C +ATOM 11129 H15X POPC 31 33.489 -18.736 0.666 1.00 1.00 MEMB H +ATOM 11130 H15Y POPC 31 32.795 -17.095 0.575 1.00 1.00 MEMB H +ATOM 11131 C316 POPC 31 31.498 -18.673 -0.209 1.00 1.00 MEMB C +ATOM 11132 H16X POPC 31 31.213 -19.713 0.033 1.00 1.00 MEMB H +ATOM 11133 H16Y POPC 31 31.794 -18.806 -1.233 1.00 1.00 MEMB H +ATOM 11134 H16Z POPC 31 30.652 -17.957 -0.277 1.00 1.00 MEMB H +ATOM 11135 N POPC 32 24.702 -29.333 18.098 1.00 1.00 MEMB N +ATOM 11136 C12 POPC 32 26.106 -28.717 18.146 1.00 1.00 MEMB C +ATOM 11137 H12A POPC 32 26.032 -27.652 17.942 1.00 1.00 MEMB H +ATOM 11138 H12B POPC 32 26.690 -29.143 17.330 1.00 1.00 MEMB H +ATOM 11139 C13 POPC 32 24.822 -30.818 18.208 1.00 1.00 MEMB C +ATOM 11140 H13A POPC 32 25.177 -31.086 19.210 1.00 1.00 MEMB H +ATOM 11141 H13B POPC 32 23.911 -31.316 17.944 1.00 1.00 MEMB H +ATOM 11142 H13C POPC 32 25.606 -31.175 17.552 1.00 1.00 MEMB H +ATOM 11143 C14 POPC 32 23.801 -28.871 19.213 1.00 1.00 MEMB C +ATOM 11144 H14A POPC 32 24.239 -29.144 20.173 1.00 1.00 MEMB H +ATOM 11145 H14B POPC 32 23.609 -27.803 19.202 1.00 1.00 MEMB H +ATOM 11146 H14C POPC 32 22.832 -29.350 19.134 1.00 1.00 MEMB H +ATOM 11147 C15 POPC 32 24.097 -28.975 16.789 1.00 1.00 MEMB C +ATOM 11148 H15A POPC 32 24.154 -27.906 16.633 1.00 1.00 MEMB H +ATOM 11149 H15B POPC 32 23.059 -29.277 16.719 1.00 1.00 MEMB H +ATOM 11150 H15C POPC 32 24.628 -29.448 15.975 1.00 1.00 MEMB H +ATOM 11151 C11 POPC 32 26.984 -28.897 19.418 1.00 1.00 MEMB C +ATOM 11152 H11A POPC 32 26.550 -28.305 20.249 1.00 1.00 MEMB H +ATOM 11153 H11B POPC 32 27.984 -28.433 19.204 1.00 1.00 MEMB H +ATOM 11154 P POPC 32 28.497 -30.972 20.007 1.00 1.00 MEMB P +ATOM 11155 O13 POPC 32 28.304 -32.354 20.499 1.00 1.00 MEMB O +ATOM 11156 O14 POPC 32 29.433 -30.078 20.731 1.00 1.00 MEMB O +ATOM 11157 O12 POPC 32 27.079 -30.264 19.842 1.00 1.00 MEMB O +ATOM 11158 O11 POPC 32 28.901 -31.128 18.482 1.00 1.00 MEMB O +ATOM 11159 C1 POPC 32 27.928 -31.840 17.684 1.00 1.00 MEMB C +ATOM 11160 HA POPC 32 27.213 -31.088 17.291 1.00 1.00 MEMB H +ATOM 11161 HB POPC 32 27.433 -32.692 18.191 1.00 1.00 MEMB H +ATOM 11162 C2 POPC 32 28.458 -32.480 16.421 1.00 1.00 MEMB C +ATOM 11163 HS POPC 32 29.161 -33.319 16.667 1.00 1.00 MEMB H +ATOM 11164 O21 POPC 32 29.168 -31.430 15.940 1.00 1.00 MEMB O +ATOM 11165 C21 POPC 32 29.631 -31.730 14.874 1.00 1.00 MEMB C +ATOM 11166 O22 POPC 32 29.614 -32.781 14.230 1.00 1.00 MEMB O +ATOM 11167 C22 POPC 32 30.496 -30.608 14.725 1.00 1.00 MEMB C +ATOM 11168 H2R POPC 32 31.219 -30.845 15.550 1.00 1.00 MEMB H +ATOM 11169 H2S POPC 32 30.291 -29.553 14.979 1.00 1.00 MEMB H +ATOM 11170 C3 POPC 32 27.269 -32.841 15.472 1.00 1.00 MEMB C +ATOM 11171 HX POPC 32 26.660 -33.366 16.215 1.00 1.00 MEMB H +ATOM 11172 HY POPC 32 27.381 -33.593 14.666 1.00 1.00 MEMB H +ATOM 11173 O31 POPC 32 26.607 -31.636 15.006 1.00 1.00 MEMB O +ATOM 11174 C31 POPC 32 26.579 -31.362 13.695 1.00 1.00 MEMB C +ATOM 11175 O32 POPC 32 27.141 -31.967 12.809 1.00 1.00 MEMB O +ATOM 11176 C32 POPC 32 25.596 -30.208 13.503 1.00 1.00 MEMB C +ATOM 11177 H2X POPC 32 26.022 -29.448 12.822 1.00 1.00 MEMB H +ATOM 11178 H2Y POPC 32 25.440 -29.742 14.493 1.00 1.00 MEMB H +ATOM 11179 C23 POPC 32 30.567 -30.829 13.234 1.00 1.00 MEMB C +ATOM 11180 H3R POPC 32 30.712 -31.705 12.574 1.00 1.00 MEMB H +ATOM 11181 H3S POPC 32 31.480 -31.152 13.678 1.00 1.00 MEMB H +ATOM 11182 C24 POPC 32 29.601 -29.746 12.675 1.00 1.00 MEMB C +ATOM 11183 H4R POPC 32 29.293 -29.044 13.472 1.00 1.00 MEMB H +ATOM 11184 H4S POPC 32 28.783 -30.426 12.406 1.00 1.00 MEMB H +ATOM 11185 C25 POPC 32 29.606 -28.818 11.422 1.00 1.00 MEMB C +ATOM 11186 H5R POPC 32 30.405 -28.199 11.718 1.00 1.00 MEMB H +ATOM 11187 H5S POPC 32 28.836 -28.033 11.339 1.00 1.00 MEMB H +ATOM 11188 C26 POPC 32 29.740 -29.473 10.066 1.00 1.00 MEMB C +ATOM 11189 H6R POPC 32 30.466 -30.231 10.408 1.00 1.00 MEMB H +ATOM 11190 H6S POPC 32 30.137 -28.841 9.229 1.00 1.00 MEMB H +ATOM 11191 C27 POPC 32 28.486 -30.034 9.442 1.00 1.00 MEMB C +ATOM 11192 H7R POPC 32 27.846 -29.162 9.189 1.00 1.00 MEMB H +ATOM 11193 H7S POPC 32 28.049 -30.703 10.209 1.00 1.00 MEMB H +ATOM 11194 C28 POPC 32 28.736 -30.834 8.161 1.00 1.00 MEMB C +ATOM 11195 H8R POPC 32 27.973 -31.623 8.042 1.00 1.00 MEMB H +ATOM 11196 H8S POPC 32 29.644 -31.426 8.432 1.00 1.00 MEMB H +ATOM 11197 C29 POPC 32 28.861 -29.977 6.895 1.00 1.00 MEMB C +ATOM 11198 H91 POPC 32 29.614 -29.177 7.028 1.00 1.00 MEMB H +ATOM 11199 C210 POPC 32 28.555 -30.300 5.593 1.00 1.00 MEMB C +ATOM 11200 H101 POPC 32 29.089 -29.710 4.831 1.00 1.00 MEMB H +ATOM 11201 C211 POPC 32 28.001 -31.612 4.991 1.00 1.00 MEMB C +ATOM 11202 H11R POPC 32 26.951 -31.794 5.237 1.00 1.00 MEMB H +ATOM 11203 H11S POPC 32 28.321 -32.500 5.490 1.00 1.00 MEMB H +ATOM 11204 C212 POPC 32 28.567 -32.161 3.639 1.00 1.00 MEMB C +ATOM 11205 H12R POPC 32 29.653 -32.409 3.644 1.00 1.00 MEMB H +ATOM 11206 H12S POPC 32 28.540 -31.352 2.949 1.00 1.00 MEMB H +ATOM 11207 C213 POPC 32 27.824 -33.385 3.061 1.00 1.00 MEMB C +ATOM 11208 H13R POPC 32 26.743 -33.181 3.184 1.00 1.00 MEMB H +ATOM 11209 H13S POPC 32 28.026 -34.350 3.572 1.00 1.00 MEMB H +ATOM 11210 C214 POPC 32 28.209 -33.587 1.598 1.00 1.00 MEMB C +ATOM 11211 H14R POPC 32 29.127 -34.203 1.501 1.00 1.00 MEMB H +ATOM 11212 H14S POPC 32 28.437 -32.583 1.195 1.00 1.00 MEMB H +ATOM 11213 C215 POPC 32 27.132 -34.213 0.732 1.00 1.00 MEMB C +ATOM 11214 H15R POPC 32 26.673 -35.099 1.220 1.00 1.00 MEMB H +ATOM 11215 H15S POPC 32 27.630 -34.546 -0.209 1.00 1.00 MEMB H +ATOM 11216 C216 POPC 32 26.072 -33.200 0.328 1.00 1.00 MEMB C +ATOM 11217 H16R POPC 32 26.561 -32.287 -0.048 1.00 1.00 MEMB H +ATOM 11218 H16S POPC 32 25.436 -32.904 1.189 1.00 1.00 MEMB H +ATOM 11219 C217 POPC 32 25.292 -33.712 -0.862 1.00 1.00 MEMB C +ATOM 11220 H17R POPC 32 25.992 -34.038 -1.660 1.00 1.00 MEMB H +ATOM 11221 H17S POPC 32 24.686 -32.874 -1.256 1.00 1.00 MEMB H +ATOM 11222 C218 POPC 32 24.386 -34.851 -0.524 1.00 1.00 MEMB C +ATOM 11223 H18R POPC 32 24.065 -35.408 -1.413 1.00 1.00 MEMB H +ATOM 11224 H18S POPC 32 23.457 -34.407 -0.123 1.00 1.00 MEMB H +ATOM 11225 H18T POPC 32 24.837 -35.588 0.183 1.00 1.00 MEMB H +ATOM 11226 C33 POPC 32 24.248 -30.717 12.965 1.00 1.00 MEMB C +ATOM 11227 H3X POPC 32 23.474 -29.926 13.070 1.00 1.00 MEMB H +ATOM 11228 H3Y POPC 32 23.887 -31.579 13.582 1.00 1.00 MEMB H +ATOM 11229 C34 POPC 32 24.279 -31.181 11.496 1.00 1.00 MEMB C +ATOM 11230 H4X POPC 32 23.218 -31.251 11.221 1.00 1.00 MEMB H +ATOM 11231 H4Y POPC 32 24.769 -32.182 11.474 1.00 1.00 MEMB H +ATOM 11232 C35 POPC 32 24.820 -30.288 10.360 1.00 1.00 MEMB C +ATOM 11233 H5X POPC 32 25.925 -30.292 10.421 1.00 1.00 MEMB H +ATOM 11234 H5Y POPC 32 24.439 -29.262 10.542 1.00 1.00 MEMB H +ATOM 11235 C36 POPC 32 24.403 -30.721 8.917 1.00 1.00 MEMB C +ATOM 11236 H6X POPC 32 23.296 -30.696 8.809 1.00 1.00 MEMB H +ATOM 11237 H6Y POPC 32 24.726 -31.769 8.727 1.00 1.00 MEMB H +ATOM 11238 C37 POPC 32 25.010 -29.838 7.799 1.00 1.00 MEMB C +ATOM 11239 H7X POPC 32 26.118 -29.869 7.891 1.00 1.00 MEMB H +ATOM 11240 H7Y POPC 32 24.683 -28.788 7.942 1.00 1.00 MEMB H +ATOM 11241 C38 POPC 32 24.649 -30.246 6.359 1.00 1.00 MEMB C +ATOM 11242 H8X POPC 32 23.547 -30.249 6.222 1.00 1.00 MEMB H +ATOM 11243 H8Y POPC 32 25.001 -31.286 6.173 1.00 1.00 MEMB H +ATOM 11244 C39 POPC 32 25.259 -29.299 5.309 1.00 1.00 MEMB C +ATOM 11245 H9X POPC 32 26.292 -29.009 5.597 1.00 1.00 MEMB H +ATOM 11246 H9Y POPC 32 24.673 -28.356 5.245 1.00 1.00 MEMB H +ATOM 11247 C310 POPC 32 25.298 -29.959 3.934 1.00 1.00 MEMB C +ATOM 11248 H10X POPC 32 24.269 -30.168 3.581 1.00 1.00 MEMB H +ATOM 11249 H10Y POPC 32 25.821 -30.929 3.988 1.00 1.00 MEMB H +ATOM 11250 C311 POPC 32 25.999 -29.145 2.869 1.00 1.00 MEMB C +ATOM 11251 H11X POPC 32 27.070 -29.010 3.150 1.00 1.00 MEMB H +ATOM 11252 H11Y POPC 32 25.553 -28.130 2.799 1.00 1.00 MEMB H +ATOM 11253 C312 POPC 32 25.864 -29.870 1.523 1.00 1.00 MEMB C +ATOM 11254 H12X POPC 32 24.866 -30.307 1.359 1.00 1.00 MEMB H +ATOM 11255 H12Y POPC 32 26.553 -30.746 1.539 1.00 1.00 MEMB H +ATOM 11256 C313 POPC 32 26.148 -28.911 0.386 1.00 1.00 MEMB C +ATOM 11257 H13X POPC 32 25.459 -28.036 0.392 1.00 1.00 MEMB H +ATOM 11258 H13Y POPC 32 26.110 -29.408 -0.609 1.00 1.00 MEMB H +ATOM 11259 C314 POPC 32 27.527 -28.379 0.582 1.00 1.00 MEMB C +ATOM 11260 H14X POPC 32 27.581 -27.601 1.381 1.00 1.00 MEMB H +ATOM 11261 H14Y POPC 32 27.747 -27.855 -0.373 1.00 1.00 MEMB H +ATOM 11262 C315 POPC 32 28.514 -29.514 0.937 1.00 1.00 MEMB C +ATOM 11263 H15X POPC 32 28.339 -29.992 1.872 1.00 1.00 MEMB H +ATOM 11264 H15Y POPC 32 29.362 -28.974 1.399 1.00 1.00 MEMB H +ATOM 11265 C316 POPC 32 28.851 -30.546 -0.193 1.00 1.00 MEMB C +ATOM 11266 H16X POPC 32 29.839 -31.033 -0.037 1.00 1.00 MEMB H +ATOM 11267 H16Y POPC 32 28.965 -30.086 -1.180 1.00 1.00 MEMB H +ATOM 11268 H16Z POPC 32 28.063 -31.256 -0.435 1.00 1.00 MEMB H +ATOM 11269 N POPC 33 -33.957 4.144 17.976 1.00 1.00 MEMB N +ATOM 11270 C12 POPC 33 -33.640 5.611 17.673 1.00 1.00 MEMB C +ATOM 11271 H12A POPC 33 -34.219 5.913 16.814 1.00 1.00 MEMB H +ATOM 11272 H12B POPC 33 -32.587 5.688 17.385 1.00 1.00 MEMB H +ATOM 11273 C13 POPC 33 -33.431 3.321 16.834 1.00 1.00 MEMB C +ATOM 11274 H13A POPC 33 -34.018 3.475 15.933 1.00 1.00 MEMB H +ATOM 11275 H13B POPC 33 -32.406 3.598 16.594 1.00 1.00 MEMB H +ATOM 11276 H13C POPC 33 -33.434 2.266 17.069 1.00 1.00 MEMB H +ATOM 11277 C14 POPC 33 -33.281 3.744 19.244 1.00 1.00 MEMB C +ATOM 11278 H14A POPC 33 -33.294 2.684 19.423 1.00 1.00 MEMB H +ATOM 11279 H14B POPC 33 -32.265 4.139 19.307 1.00 1.00 MEMB H +ATOM 11280 H14C POPC 33 -33.782 4.252 20.057 1.00 1.00 MEMB H +ATOM 11281 C15 POPC 33 -35.424 3.878 18.166 1.00 1.00 MEMB C +ATOM 11282 H15A POPC 33 -35.991 4.159 17.289 1.00 1.00 MEMB H +ATOM 11283 H15B POPC 33 -35.804 4.399 19.040 1.00 1.00 MEMB H +ATOM 11284 H15C POPC 33 -35.611 2.822 18.348 1.00 1.00 MEMB H +ATOM 11285 C11 POPC 33 -33.833 6.703 18.758 1.00 1.00 MEMB C +ATOM 11286 H11A POPC 33 -34.918 6.760 18.990 1.00 1.00 MEMB H +ATOM 11287 H11B POPC 33 -33.555 7.692 18.316 1.00 1.00 MEMB H +ATOM 11288 P POPC 33 -31.530 6.742 20.069 1.00 1.00 MEMB P +ATOM 11289 O13 POPC 33 -30.938 5.488 20.575 1.00 1.00 MEMB O +ATOM 11290 O14 POPC 33 -31.383 8.003 20.823 1.00 1.00 MEMB O +ATOM 11291 O12 POPC 33 -33.090 6.456 19.952 1.00 1.00 MEMB O +ATOM 11292 O11 POPC 33 -31.192 6.930 18.533 1.00 1.00 MEMB O +ATOM 11293 C1 POPC 33 -29.971 7.524 18.114 1.00 1.00 MEMB C +ATOM 11294 HA POPC 33 -29.100 7.105 18.672 1.00 1.00 MEMB H +ATOM 11295 HB POPC 33 -29.990 8.621 18.296 1.00 1.00 MEMB H +ATOM 11296 C2 POPC 33 -29.715 7.271 16.600 1.00 1.00 MEMB C +ATOM 11297 HS POPC 33 -28.816 7.865 16.301 1.00 1.00 MEMB H +ATOM 11298 O21 POPC 33 -30.860 7.585 15.781 1.00 1.00 MEMB O +ATOM 11299 C21 POPC 33 -30.979 8.850 15.473 1.00 1.00 MEMB C +ATOM 11300 O22 POPC 33 -30.259 9.759 15.832 1.00 1.00 MEMB O +ATOM 11301 C22 POPC 33 -32.227 8.996 14.590 1.00 1.00 MEMB C +ATOM 11302 H2R POPC 33 -32.146 8.288 13.746 1.00 1.00 MEMB H +ATOM 11303 H2S POPC 33 -32.177 9.999 14.140 1.00 1.00 MEMB H +ATOM 11304 C3 POPC 33 -29.343 5.793 16.347 1.00 1.00 MEMB C +ATOM 11305 HX POPC 33 -30.168 5.109 16.653 1.00 1.00 MEMB H +ATOM 11306 HY POPC 33 -28.472 5.575 17.001 1.00 1.00 MEMB H +ATOM 11307 O31 POPC 33 -28.920 5.622 14.987 1.00 1.00 MEMB O +ATOM 11308 C31 POPC 33 -29.689 4.959 14.163 1.00 1.00 MEMB C +ATOM 11309 O32 POPC 33 -30.793 4.494 14.402 1.00 1.00 MEMB O +ATOM 11310 C32 POPC 33 -28.901 4.723 12.868 1.00 1.00 MEMB C +ATOM 11311 H2X POPC 33 -28.925 3.634 12.854 1.00 1.00 MEMB H +ATOM 11312 H2Y POPC 33 -27.829 4.942 13.007 1.00 1.00 MEMB H +ATOM 11313 C23 POPC 33 -33.517 8.781 15.423 1.00 1.00 MEMB C +ATOM 11314 H3R POPC 33 -33.486 9.467 16.303 1.00 1.00 MEMB H +ATOM 11315 H3S POPC 33 -33.503 7.745 15.826 1.00 1.00 MEMB H +ATOM 11316 C24 POPC 33 -34.876 8.973 14.719 1.00 1.00 MEMB C +ATOM 11317 H4R POPC 33 -35.109 9.953 14.346 1.00 1.00 MEMB H +ATOM 11318 H4S POPC 33 -35.703 8.837 15.438 1.00 1.00 MEMB H +ATOM 11319 C25 POPC 33 -35.056 8.422 13.322 1.00 1.00 MEMB C +ATOM 11320 H5R POPC 33 -34.335 8.909 12.622 1.00 1.00 MEMB H +ATOM 11321 H5S POPC 33 -36.074 8.762 12.999 1.00 1.00 MEMB H +ATOM 11322 C26 POPC 33 -34.912 6.926 13.304 1.00 1.00 MEMB C +ATOM 11323 H6R POPC 33 -35.227 6.562 14.309 1.00 1.00 MEMB H +ATOM 11324 H6S POPC 33 -33.838 6.660 13.191 1.00 1.00 MEMB H +ATOM 11325 C27 POPC 33 -35.811 6.241 12.268 1.00 1.00 MEMB C +ATOM 11326 H7R POPC 33 -36.829 6.186 12.720 1.00 1.00 MEMB H +ATOM 11327 H7S POPC 33 -35.443 5.200 12.140 1.00 1.00 MEMB H +ATOM 11328 C28 POPC 33 -35.971 6.884 10.870 1.00 1.00 MEMB C +ATOM 11329 H8R POPC 33 -36.512 7.852 10.953 1.00 1.00 MEMB H +ATOM 11330 H8S POPC 33 -36.642 6.213 10.284 1.00 1.00 MEMB H +ATOM 11331 C29 POPC 33 -34.623 7.086 10.224 1.00 1.00 MEMB C +ATOM 11332 H91 POPC 33 -34.088 7.964 10.592 1.00 1.00 MEMB H +ATOM 11333 C210 POPC 33 -34.059 6.410 9.215 1.00 1.00 MEMB C +ATOM 11334 H101 POPC 33 -33.039 6.646 8.897 1.00 1.00 MEMB H +ATOM 11335 C211 POPC 33 -34.655 5.273 8.477 1.00 1.00 MEMB C +ATOM 11336 H11R POPC 33 -35.559 4.925 9.015 1.00 1.00 MEMB H +ATOM 11337 H11S POPC 33 -33.969 4.396 8.402 1.00 1.00 MEMB H +ATOM 11338 C212 POPC 33 -35.086 5.775 7.081 1.00 1.00 MEMB C +ATOM 11339 H12R POPC 33 -34.338 6.360 6.524 1.00 1.00 MEMB H +ATOM 11340 H12S POPC 33 -36.029 6.367 7.223 1.00 1.00 MEMB H +ATOM 11341 C213 POPC 33 -35.449 4.562 6.271 1.00 1.00 MEMB C +ATOM 11342 H13R POPC 33 -35.974 4.234 7.151 1.00 1.00 MEMB H +ATOM 11343 H13S POPC 33 -34.672 3.824 6.003 1.00 1.00 MEMB H +ATOM 11344 C214 POPC 33 -36.485 4.675 5.193 1.00 1.00 MEMB C +ATOM 11345 H14R POPC 33 -37.389 5.126 5.624 1.00 1.00 MEMB H +ATOM 11346 H14S POPC 33 -36.840 3.726 4.799 1.00 1.00 MEMB H +ATOM 11347 C215 POPC 33 -35.774 5.295 4.053 1.00 1.00 MEMB C +ATOM 11348 H15R POPC 33 -34.792 4.813 3.885 1.00 1.00 MEMB H +ATOM 11349 H15S POPC 33 -35.633 6.366 4.331 1.00 1.00 MEMB H +ATOM 11350 C216 POPC 33 -36.469 5.209 2.748 1.00 1.00 MEMB C +ATOM 11351 H16R POPC 33 -37.528 5.419 3.013 1.00 1.00 MEMB H +ATOM 11352 H16S POPC 33 -36.600 4.246 2.238 1.00 1.00 MEMB H +ATOM 11353 C217 POPC 33 -35.743 6.325 1.968 1.00 1.00 MEMB C +ATOM 11354 H17R POPC 33 -35.444 7.259 2.480 1.00 1.00 MEMB H +ATOM 11355 H17S POPC 33 -36.499 6.721 1.343 1.00 1.00 MEMB H +ATOM 11356 C218 POPC 33 -34.640 5.869 1.160 1.00 1.00 MEMB C +ATOM 11357 H18R POPC 33 -34.285 6.536 0.357 1.00 1.00 MEMB H +ATOM 11358 H18S POPC 33 -35.104 5.032 0.597 1.00 1.00 MEMB H +ATOM 11359 H18T POPC 33 -33.817 5.500 1.816 1.00 1.00 MEMB H +ATOM 11360 C33 POPC 33 -29.455 5.326 11.538 1.00 1.00 MEMB C +ATOM 11361 H3X POPC 33 -30.532 5.087 11.398 1.00 1.00 MEMB H +ATOM 11362 H3Y POPC 33 -28.919 4.851 10.680 1.00 1.00 MEMB H +ATOM 11363 C34 POPC 33 -29.184 6.825 11.421 1.00 1.00 MEMB C +ATOM 11364 H4X POPC 33 -28.133 6.986 11.747 1.00 1.00 MEMB H +ATOM 11365 H4Y POPC 33 -29.856 7.360 12.122 1.00 1.00 MEMB H +ATOM 11366 C35 POPC 33 -29.346 7.431 10.017 1.00 1.00 MEMB C +ATOM 11367 H5X POPC 33 -29.431 8.537 10.126 1.00 1.00 MEMB H +ATOM 11368 H5Y POPC 33 -30.282 7.075 9.534 1.00 1.00 MEMB H +ATOM 11369 C36 POPC 33 -28.104 7.217 9.148 1.00 1.00 MEMB C +ATOM 11370 H6X POPC 33 -27.942 6.139 8.914 1.00 1.00 MEMB H +ATOM 11371 H6Y POPC 33 -27.228 7.609 9.679 1.00 1.00 MEMB H +ATOM 11372 C37 POPC 33 -28.127 7.980 7.838 1.00 1.00 MEMB C +ATOM 11373 H7X POPC 33 -27.103 7.905 7.397 1.00 1.00 MEMB H +ATOM 11374 H7Y POPC 33 -28.323 9.067 7.993 1.00 1.00 MEMB H +ATOM 11375 C38 POPC 33 -29.201 7.307 6.987 1.00 1.00 MEMB C +ATOM 11376 H8X POPC 33 -30.191 7.677 7.318 1.00 1.00 MEMB H +ATOM 11377 H8Y POPC 33 -29.132 6.203 7.135 1.00 1.00 MEMB H +ATOM 11378 C39 POPC 33 -29.066 7.474 5.493 1.00 1.00 MEMB C +ATOM 11379 H9X POPC 33 -28.955 8.541 5.353 1.00 1.00 MEMB H +ATOM 11380 H9Y POPC 33 -30.029 7.387 4.978 1.00 1.00 MEMB H +ATOM 11381 C310 POPC 33 -28.069 6.403 5.020 1.00 1.00 MEMB C +ATOM 11382 H10X POPC 33 -28.592 5.438 4.947 1.00 1.00 MEMB H +ATOM 11383 H10Y POPC 33 -27.139 6.327 5.650 1.00 1.00 MEMB H +ATOM 11384 C311 POPC 33 -27.709 6.214 3.600 1.00 1.00 MEMB C +ATOM 11385 H11X POPC 33 -26.646 5.844 3.525 1.00 1.00 MEMB H +ATOM 11386 H11Y POPC 33 -26.761 6.721 3.537 1.00 1.00 MEMB H +ATOM 11387 C312 POPC 33 -28.860 6.427 2.415 1.00 1.00 MEMB C +ATOM 11388 H12X POPC 33 -28.814 5.424 2.073 1.00 1.00 MEMB H +ATOM 11389 H12Y POPC 33 -28.698 6.887 1.419 1.00 1.00 MEMB H +ATOM 11390 C313 POPC 33 -30.063 7.417 2.051 1.00 1.00 MEMB C +ATOM 11391 H13X POPC 33 -29.781 8.275 1.495 1.00 1.00 MEMB H +ATOM 11392 H13Y POPC 33 -30.707 7.816 2.825 1.00 1.00 MEMB H +ATOM 11393 C314 POPC 33 -30.838 6.904 0.857 1.00 1.00 MEMB C +ATOM 11394 H14X POPC 33 -30.327 6.977 -0.145 1.00 1.00 MEMB H +ATOM 11395 H14Y POPC 33 -31.819 7.436 0.763 1.00 1.00 MEMB H +ATOM 11396 C315 POPC 33 -30.911 5.468 1.184 1.00 1.00 MEMB C +ATOM 11397 H15X POPC 33 -30.049 4.874 0.801 1.00 1.00 MEMB H +ATOM 11398 H15Y POPC 33 -31.670 5.357 0.437 1.00 1.00 MEMB H +ATOM 11399 C316 POPC 33 -31.232 5.114 2.681 1.00 1.00 MEMB C +ATOM 11400 H16X POPC 33 -30.305 4.829 3.235 1.00 1.00 MEMB H +ATOM 11401 H16Y POPC 33 -31.871 4.242 2.815 1.00 1.00 MEMB H +ATOM 11402 H16Z POPC 33 -31.645 5.987 3.226 1.00 1.00 MEMB H +ATOM 11403 N POPC 34 41.664 8.918 18.361 1.00 1.00 MEMB N +ATOM 11404 C12 POPC 34 40.263 8.329 18.529 1.00 1.00 MEMB C +ATOM 11405 H12A POPC 34 40.297 7.258 18.396 1.00 1.00 MEMB H +ATOM 11406 H12B POPC 34 39.621 8.709 17.729 1.00 1.00 MEMB H +ATOM 11407 C13 POPC 34 42.543 8.741 19.558 1.00 1.00 MEMB C +ATOM 11408 H13A POPC 34 43.022 7.774 19.588 1.00 1.00 MEMB H +ATOM 11409 H13B POPC 34 43.346 9.478 19.561 1.00 1.00 MEMB H +ATOM 11410 H13C POPC 34 41.987 8.857 20.479 1.00 1.00 MEMB H +ATOM 11411 C14 POPC 34 42.368 8.236 17.243 1.00 1.00 MEMB C +ATOM 11412 H14A POPC 34 42.503 7.187 17.488 1.00 1.00 MEMB H +ATOM 11413 H14B POPC 34 41.827 8.288 16.308 1.00 1.00 MEMB H +ATOM 11414 H14C POPC 34 43.344 8.697 17.136 1.00 1.00 MEMB H +ATOM 11415 C15 POPC 34 41.549 10.399 18.123 1.00 1.00 MEMB C +ATOM 11416 H15A POPC 34 40.911 10.619 17.278 1.00 1.00 MEMB H +ATOM 11417 H15B POPC 34 42.510 10.872 17.960 1.00 1.00 MEMB H +ATOM 11418 H15C POPC 34 41.049 10.874 18.972 1.00 1.00 MEMB H +ATOM 11419 C11 POPC 34 39.505 8.621 19.842 1.00 1.00 MEMB C +ATOM 11420 H11A POPC 34 40.095 8.267 20.710 1.00 1.00 MEMB H +ATOM 11421 H11B POPC 34 38.560 8.025 19.864 1.00 1.00 MEMB H +ATOM 11422 P POPC 34 37.876 10.649 19.594 1.00 1.00 MEMB P +ATOM 11423 O13 POPC 34 37.978 12.116 19.604 1.00 1.00 MEMB O +ATOM 11424 O14 POPC 34 36.786 10.025 20.389 1.00 1.00 MEMB O +ATOM 11425 O12 POPC 34 39.269 10.015 19.999 1.00 1.00 MEMB O +ATOM 11426 O11 POPC 34 37.771 10.154 18.114 1.00 1.00 MEMB O +ATOM 11427 C1 POPC 34 36.519 10.258 17.442 1.00 1.00 MEMB C +ATOM 11428 HA POPC 34 36.182 11.310 17.347 1.00 1.00 MEMB H +ATOM 11429 HB POPC 34 35.744 9.635 17.958 1.00 1.00 MEMB H +ATOM 11430 C2 POPC 34 36.677 9.663 16.052 1.00 1.00 MEMB C +ATOM 11431 HS POPC 34 35.639 9.601 15.624 1.00 1.00 MEMB H +ATOM 11432 O21 POPC 34 37.365 8.436 16.305 1.00 1.00 MEMB O +ATOM 11433 C21 POPC 34 36.771 7.457 15.761 1.00 1.00 MEMB C +ATOM 11434 O22 POPC 34 35.697 7.519 15.200 1.00 1.00 MEMB O +ATOM 11435 C22 POPC 34 37.662 6.272 15.916 1.00 1.00 MEMB C +ATOM 11436 H2R POPC 34 37.165 5.559 16.615 1.00 1.00 MEMB H +ATOM 11437 H2S POPC 34 38.626 6.483 16.401 1.00 1.00 MEMB H +ATOM 11438 C3 POPC 34 37.537 10.493 15.079 1.00 1.00 MEMB C +ATOM 11439 HX POPC 34 38.485 10.661 15.633 1.00 1.00 MEMB H +ATOM 11440 HY POPC 34 37.073 11.485 14.895 1.00 1.00 MEMB H +ATOM 11441 O31 POPC 34 37.868 9.762 13.875 1.00 1.00 MEMB O +ATOM 11442 C31 POPC 34 37.279 10.149 12.746 1.00 1.00 MEMB C +ATOM 11443 O32 POPC 34 36.386 10.963 12.661 1.00 1.00 MEMB O +ATOM 11444 C32 POPC 34 37.991 9.489 11.570 1.00 1.00 MEMB C +ATOM 11445 H2X POPC 34 38.180 8.429 11.818 1.00 1.00 MEMB H +ATOM 11446 H2Y POPC 34 38.969 10.005 11.465 1.00 1.00 MEMB H +ATOM 11447 C23 POPC 34 37.858 5.675 14.513 1.00 1.00 MEMB C +ATOM 11448 H3R POPC 34 37.034 5.474 13.823 1.00 1.00 MEMB H +ATOM 11449 H3S POPC 34 37.961 4.669 14.883 1.00 1.00 MEMB H +ATOM 11450 C24 POPC 34 38.886 6.362 13.654 1.00 1.00 MEMB C +ATOM 11451 H4R POPC 34 39.840 6.417 14.218 1.00 1.00 MEMB H +ATOM 11452 H4S POPC 34 38.469 7.386 13.554 1.00 1.00 MEMB H +ATOM 11453 C25 POPC 34 39.131 5.770 12.244 1.00 1.00 MEMB C +ATOM 11454 H5R POPC 34 39.720 4.834 12.345 1.00 1.00 MEMB H +ATOM 11455 H5S POPC 34 39.778 6.506 11.714 1.00 1.00 MEMB H +ATOM 11456 C26 POPC 34 37.928 5.443 11.323 1.00 1.00 MEMB C +ATOM 11457 H6R POPC 34 37.175 6.261 11.311 1.00 1.00 MEMB H +ATOM 11458 H6S POPC 34 37.424 4.519 11.680 1.00 1.00 MEMB H +ATOM 11459 C27 POPC 34 38.410 5.183 9.884 1.00 1.00 MEMB C +ATOM 11460 H7R POPC 34 39.128 4.335 9.937 1.00 1.00 MEMB H +ATOM 11461 H7S POPC 34 38.986 6.073 9.558 1.00 1.00 MEMB H +ATOM 11462 C28 POPC 34 37.304 4.845 8.858 1.00 1.00 MEMB C +ATOM 11463 H8R POPC 34 36.646 4.057 9.283 1.00 1.00 MEMB H +ATOM 11464 H8S POPC 34 37.770 4.375 7.961 1.00 1.00 MEMB H +ATOM 11465 C29 POPC 34 36.490 6.073 8.513 1.00 1.00 MEMB C +ATOM 11466 H91 POPC 34 35.848 6.428 9.335 1.00 1.00 MEMB H +ATOM 11467 C210 POPC 34 36.462 6.721 7.329 1.00 1.00 MEMB C +ATOM 11468 H101 POPC 34 35.844 7.627 7.220 1.00 1.00 MEMB H +ATOM 11469 C211 POPC 34 37.242 6.344 6.096 1.00 1.00 MEMB C +ATOM 11470 H11R POPC 34 36.583 6.462 5.208 1.00 1.00 MEMB H +ATOM 11471 H11S POPC 34 37.544 5.278 6.124 1.00 1.00 MEMB H +ATOM 11472 C212 POPC 34 38.494 7.211 5.856 1.00 1.00 MEMB C +ATOM 11473 H12R POPC 34 38.192 8.279 5.934 1.00 1.00 MEMB H +ATOM 11474 H12S POPC 34 38.854 7.054 4.814 1.00 1.00 MEMB H +ATOM 11475 C213 POPC 34 39.633 6.975 6.863 1.00 1.00 MEMB C +ATOM 11476 H13R POPC 34 40.092 5.966 6.768 1.00 1.00 MEMB H +ATOM 11477 H13S POPC 34 39.186 7.051 7.871 1.00 1.00 MEMB H +ATOM 11478 C214 POPC 34 40.695 8.076 6.853 1.00 1.00 MEMB C +ATOM 11479 H14R POPC 34 41.591 7.760 7.439 1.00 1.00 MEMB H +ATOM 11480 H14S POPC 34 40.249 8.991 7.290 1.00 1.00 MEMB H +ATOM 11481 C215 POPC 34 41.140 8.471 5.482 1.00 1.00 MEMB C +ATOM 11482 H15R POPC 34 41.929 9.261 5.528 1.00 1.00 MEMB H +ATOM 11483 H15S POPC 34 40.310 8.858 4.853 1.00 1.00 MEMB H +ATOM 11484 C216 POPC 34 41.783 7.311 4.831 1.00 1.00 MEMB C +ATOM 11485 H16R POPC 34 41.082 6.527 4.441 1.00 1.00 MEMB H +ATOM 11486 H16S POPC 34 42.600 6.913 5.439 1.00 1.00 MEMB H +ATOM 11487 C217 POPC 34 42.430 7.928 3.711 1.00 1.00 MEMB C +ATOM 11488 H17R POPC 34 42.899 7.177 3.207 1.00 1.00 MEMB H +ATOM 11489 H17S POPC 34 43.363 8.524 3.797 1.00 1.00 MEMB H +ATOM 11490 C218 POPC 34 41.398 8.092 2.695 1.00 1.00 MEMB C +ATOM 11491 H18R POPC 34 42.141 8.472 1.982 1.00 1.00 MEMB H +ATOM 11492 H18S POPC 34 40.580 8.807 2.793 1.00 1.00 MEMB H +ATOM 11493 H18T POPC 34 40.953 7.144 2.329 1.00 1.00 MEMB H +ATOM 11494 C33 POPC 34 37.205 9.555 10.243 1.00 1.00 MEMB C +ATOM 11495 H3X POPC 34 36.121 9.357 10.374 1.00 1.00 MEMB H +ATOM 11496 H3Y POPC 34 37.621 8.777 9.561 1.00 1.00 MEMB H +ATOM 11497 C34 POPC 34 37.445 10.867 9.507 1.00 1.00 MEMB C +ATOM 11498 H4X POPC 34 38.549 10.957 9.492 1.00 1.00 MEMB H +ATOM 11499 H4Y POPC 34 37.098 11.734 10.122 1.00 1.00 MEMB H +ATOM 11500 C35 POPC 34 36.999 10.829 8.017 1.00 1.00 MEMB C +ATOM 11501 H5X POPC 34 37.205 9.841 7.579 1.00 1.00 MEMB H +ATOM 11502 H5Y POPC 34 37.404 11.590 7.374 1.00 1.00 MEMB H +ATOM 11503 C36 POPC 34 35.591 11.249 7.718 1.00 1.00 MEMB C +ATOM 11504 H6X POPC 34 35.492 12.311 8.052 1.00 1.00 MEMB H +ATOM 11505 H6Y POPC 34 35.185 10.431 8.318 1.00 1.00 MEMB H +ATOM 11506 C37 POPC 34 34.973 11.041 6.343 1.00 1.00 MEMB C +ATOM 11507 H7X POPC 34 33.867 11.105 6.273 1.00 1.00 MEMB H +ATOM 11508 H7Y POPC 34 35.193 9.992 6.100 1.00 1.00 MEMB H +ATOM 11509 C38 POPC 34 35.471 12.070 5.362 1.00 1.00 MEMB C +ATOM 11510 H8X POPC 34 36.547 11.863 5.330 1.00 1.00 MEMB H +ATOM 11511 H8Y POPC 34 35.257 13.112 5.706 1.00 1.00 MEMB H +ATOM 11512 C39 POPC 34 34.994 11.848 3.954 1.00 1.00 MEMB C +ATOM 11513 H9X POPC 34 35.392 12.598 3.241 1.00 1.00 MEMB H +ATOM 11514 H9Y POPC 34 33.899 12.052 3.988 1.00 1.00 MEMB H +ATOM 11515 C310 POPC 34 35.317 10.397 3.526 1.00 1.00 MEMB C +ATOM 11516 H10X POPC 34 35.010 10.121 2.520 1.00 1.00 MEMB H +ATOM 11517 H10Y POPC 34 34.825 9.709 4.222 1.00 1.00 MEMB H +ATOM 11518 C311 POPC 34 36.641 9.707 3.694 1.00 1.00 MEMB C +ATOM 11519 H11X POPC 34 36.478 8.670 3.311 1.00 1.00 MEMB H +ATOM 11520 H11Y POPC 34 36.835 9.673 4.782 1.00 1.00 MEMB H +ATOM 11521 C312 POPC 34 37.728 10.362 2.911 1.00 1.00 MEMB C +ATOM 11522 H12X POPC 34 38.700 10.065 3.345 1.00 1.00 MEMB H +ATOM 11523 H12Y POPC 34 37.593 11.425 3.163 1.00 1.00 MEMB H +ATOM 11524 C313 POPC 34 37.671 10.012 1.412 1.00 1.00 MEMB C +ATOM 11525 H13X POPC 34 36.691 10.252 0.936 1.00 1.00 MEMB H +ATOM 11526 H13Y POPC 34 37.860 8.923 1.289 1.00 1.00 MEMB H +ATOM 11527 C314 POPC 34 38.808 10.625 0.624 1.00 1.00 MEMB C +ATOM 11528 H14X POPC 34 39.726 10.391 1.166 1.00 1.00 MEMB H +ATOM 11529 H14Y POPC 34 38.861 11.719 0.568 1.00 1.00 MEMB H +ATOM 11530 C315 POPC 34 38.795 10.206 -0.825 1.00 1.00 MEMB C +ATOM 11531 H15X POPC 34 37.844 10.440 -1.353 1.00 1.00 MEMB H +ATOM 11532 H15Y POPC 34 38.996 9.148 -1.004 1.00 1.00 MEMB H +ATOM 11533 C316 POPC 34 39.826 11.006 -1.495 1.00 1.00 MEMB C +ATOM 11534 H16X POPC 34 40.836 10.724 -1.268 1.00 1.00 MEMB H +ATOM 11535 H16Y POPC 34 39.714 12.093 -1.231 1.00 1.00 MEMB H +ATOM 11536 H16Z POPC 34 39.770 10.851 -2.576 1.00 1.00 MEMB H +ATOM 11537 N POPC 35 -18.881 33.121 19.464 1.00 1.00 MEMB N +ATOM 11538 C12 POPC 35 -20.055 33.998 19.879 1.00 1.00 MEMB C +ATOM 11539 H12A POPC 35 -20.573 33.497 20.682 1.00 1.00 MEMB H +ATOM 11540 H12B POPC 35 -20.739 34.094 19.039 1.00 1.00 MEMB H +ATOM 11541 C13 POPC 35 -19.358 31.719 19.297 1.00 1.00 MEMB C +ATOM 11542 H13A POPC 35 -19.809 31.366 20.224 1.00 1.00 MEMB H +ATOM 11543 H13B POPC 35 -20.098 31.652 18.508 1.00 1.00 MEMB H +ATOM 11544 H13C POPC 35 -18.521 31.077 19.084 1.00 1.00 MEMB H +ATOM 11545 C14 POPC 35 -18.300 33.617 18.165 1.00 1.00 MEMB C +ATOM 11546 H14A POPC 35 -18.189 34.711 18.207 1.00 1.00 MEMB H +ATOM 11547 H14B POPC 35 -17.328 33.212 17.947 1.00 1.00 MEMB H +ATOM 11548 H14C POPC 35 -18.961 33.438 17.328 1.00 1.00 MEMB H +ATOM 11549 C15 POPC 35 -17.823 33.196 20.521 1.00 1.00 MEMB C +ATOM 11550 H15A POPC 35 -17.691 34.253 20.772 1.00 1.00 MEMB H +ATOM 11551 H15B POPC 35 -16.869 32.834 20.167 1.00 1.00 MEMB H +ATOM 11552 H15C POPC 35 -18.104 32.646 21.413 1.00 1.00 MEMB H +ATOM 11553 C11 POPC 35 -19.753 35.434 20.376 1.00 1.00 MEMB C +ATOM 11554 H11A POPC 35 -19.230 35.400 21.354 1.00 1.00 MEMB H +ATOM 11555 H11B POPC 35 -20.698 35.986 20.573 1.00 1.00 MEMB H +ATOM 11556 P POPC 35 -19.546 36.904 18.218 1.00 1.00 MEMB P +ATOM 11557 O13 POPC 35 -18.642 36.670 17.076 1.00 1.00 MEMB O +ATOM 11558 O14 POPC 35 -19.837 38.285 18.631 1.00 1.00 MEMB O +ATOM 11559 O12 POPC 35 -18.937 36.128 19.454 1.00 1.00 MEMB O +ATOM 11560 O11 POPC 35 -20.918 36.130 17.977 1.00 1.00 MEMB O +ATOM 11561 C1 POPC 35 -22.143 36.712 18.472 1.00 1.00 MEMB C +ATOM 11562 HA POPC 35 -22.104 37.821 18.636 1.00 1.00 MEMB H +ATOM 11563 HB POPC 35 -22.428 36.250 19.441 1.00 1.00 MEMB H +ATOM 11564 C2 POPC 35 -23.351 36.454 17.547 1.00 1.00 MEMB C +ATOM 11565 HS POPC 35 -24.255 36.287 18.183 1.00 1.00 MEMB H +ATOM 11566 O21 POPC 35 -23.142 35.346 16.661 1.00 1.00 MEMB O +ATOM 11567 C21 POPC 35 -23.274 34.170 17.261 1.00 1.00 MEMB C +ATOM 11568 O22 POPC 35 -23.637 33.990 18.410 1.00 1.00 MEMB O +ATOM 11569 C22 POPC 35 -22.883 33.050 16.290 1.00 1.00 MEMB C +ATOM 11570 H2R POPC 35 -23.680 32.279 16.299 1.00 1.00 MEMB H +ATOM 11571 H2S POPC 35 -21.935 32.592 16.634 1.00 1.00 MEMB H +ATOM 11572 C3 POPC 35 -23.665 37.721 16.727 1.00 1.00 MEMB C +ATOM 11573 HX POPC 35 -23.902 38.527 17.407 1.00 1.00 MEMB H +ATOM 11574 HY POPC 35 -24.566 37.473 16.133 1.00 1.00 MEMB H +ATOM 11575 O31 POPC 35 -22.564 38.260 15.999 1.00 1.00 MEMB O +ATOM 11576 C31 POPC 35 -22.476 37.804 14.791 1.00 1.00 MEMB C +ATOM 11577 O32 POPC 35 -23.342 37.197 14.191 1.00 1.00 MEMB O +ATOM 11578 C32 POPC 35 -21.104 38.057 14.268 1.00 1.00 MEMB C +ATOM 11579 H2X POPC 35 -20.572 38.783 14.921 1.00 1.00 MEMB H +ATOM 11580 H2Y POPC 35 -21.149 38.440 13.232 1.00 1.00 MEMB H +ATOM 11581 C23 POPC 35 -22.692 33.573 14.859 1.00 1.00 MEMB C +ATOM 11582 H3R POPC 35 -21.814 34.262 14.827 1.00 1.00 MEMB H +ATOM 11583 H3S POPC 35 -23.586 34.145 14.526 1.00 1.00 MEMB H +ATOM 11584 C24 POPC 35 -22.429 32.465 13.855 1.00 1.00 MEMB C +ATOM 11585 H4R POPC 35 -23.325 31.813 13.737 1.00 1.00 MEMB H +ATOM 11586 H4S POPC 35 -21.615 31.851 14.287 1.00 1.00 MEMB H +ATOM 11587 C25 POPC 35 -21.940 33.135 12.571 1.00 1.00 MEMB C +ATOM 11588 H5R POPC 35 -21.438 32.513 11.839 1.00 1.00 MEMB H +ATOM 11589 H5S POPC 35 -21.090 33.785 12.853 1.00 1.00 MEMB H +ATOM 11590 C26 POPC 35 -23.026 33.877 11.801 1.00 1.00 MEMB C +ATOM 11591 H6R POPC 35 -23.508 34.616 12.474 1.00 1.00 MEMB H +ATOM 11592 H6S POPC 35 -23.812 33.174 11.434 1.00 1.00 MEMB H +ATOM 11593 C27 POPC 35 -22.407 34.628 10.623 1.00 1.00 MEMB C +ATOM 11594 H7R POPC 35 -21.972 33.915 9.906 1.00 1.00 MEMB H +ATOM 11595 H7S POPC 35 -21.568 35.234 11.000 1.00 1.00 MEMB H +ATOM 11596 C28 POPC 35 -23.435 35.524 9.952 1.00 1.00 MEMB C +ATOM 11597 H8R POPC 35 -23.944 36.134 10.715 1.00 1.00 MEMB H +ATOM 11598 H8S POPC 35 -24.230 34.839 9.572 1.00 1.00 MEMB H +ATOM 11599 C29 POPC 35 -22.876 36.456 8.913 1.00 1.00 MEMB C +ATOM 11600 H91 POPC 35 -22.304 37.336 9.234 1.00 1.00 MEMB H +ATOM 11601 C210 POPC 35 -23.186 36.332 7.638 1.00 1.00 MEMB C +ATOM 11602 H101 POPC 35 -22.910 37.103 6.894 1.00 1.00 MEMB H +ATOM 11603 C211 POPC 35 -24.095 35.238 7.251 1.00 1.00 MEMB C +ATOM 11604 H11R POPC 35 -24.370 35.360 6.288 1.00 1.00 MEMB H +ATOM 11605 H11S POPC 35 -25.131 35.263 7.655 1.00 1.00 MEMB H +ATOM 11606 C212 POPC 35 -23.350 33.936 7.053 1.00 1.00 MEMB C +ATOM 11607 H12R POPC 35 -24.130 33.224 6.673 1.00 1.00 MEMB H +ATOM 11608 H12S POPC 35 -23.137 33.762 8.092 1.00 1.00 MEMB H +ATOM 11609 C213 POPC 35 -22.052 33.926 6.159 1.00 1.00 MEMB C +ATOM 11610 H13R POPC 35 -21.174 34.080 6.795 1.00 1.00 MEMB H +ATOM 11611 H13S POPC 35 -22.015 34.828 5.526 1.00 1.00 MEMB H +ATOM 11612 C214 POPC 35 -21.851 32.739 5.155 1.00 1.00 MEMB C +ATOM 11613 H14R POPC 35 -22.787 32.503 4.593 1.00 1.00 MEMB H +ATOM 11614 H14S POPC 35 -21.611 31.845 5.755 1.00 1.00 MEMB H +ATOM 11615 C215 POPC 35 -20.754 32.974 4.076 1.00 1.00 MEMB C +ATOM 11616 H15R POPC 35 -19.798 33.041 4.620 1.00 1.00 MEMB H +ATOM 11617 H15S POPC 35 -20.939 33.927 3.535 1.00 1.00 MEMB H +ATOM 11618 C216 POPC 35 -20.538 31.850 3.047 1.00 1.00 MEMB C +ATOM 11619 H16R POPC 35 -20.785 30.882 3.539 1.00 1.00 MEMB H +ATOM 11620 H16S POPC 35 -19.543 31.812 2.574 1.00 1.00 MEMB H +ATOM 11621 C217 POPC 35 -21.423 31.917 1.867 1.00 1.00 MEMB C +ATOM 11622 H17R POPC 35 -21.358 32.682 1.071 1.00 1.00 MEMB H +ATOM 11623 H17S POPC 35 -22.290 32.255 2.473 1.00 1.00 MEMB H +ATOM 11624 C218 POPC 35 -21.509 30.524 1.228 1.00 1.00 MEMB C +ATOM 11625 H18R POPC 35 -20.514 30.106 1.081 1.00 1.00 MEMB H +ATOM 11626 H18S POPC 35 -22.131 30.398 0.310 1.00 1.00 MEMB H +ATOM 11627 H18T POPC 35 -22.061 29.827 1.838 1.00 1.00 MEMB H +ATOM 11628 C33 POPC 35 -20.392 36.705 14.285 1.00 1.00 MEMB C +ATOM 11629 H3X POPC 35 -20.849 35.999 13.560 1.00 1.00 MEMB H +ATOM 11630 H3Y POPC 35 -20.504 36.242 15.301 1.00 1.00 MEMB H +ATOM 11631 C34 POPC 35 -18.909 36.924 14.030 1.00 1.00 MEMB C +ATOM 11632 H4X POPC 35 -18.369 36.014 14.365 1.00 1.00 MEMB H +ATOM 11633 H4Y POPC 35 -18.594 37.758 14.703 1.00 1.00 MEMB H +ATOM 11634 C35 POPC 35 -18.498 37.278 12.589 1.00 1.00 MEMB C +ATOM 11635 H5X POPC 35 -17.389 37.393 12.628 1.00 1.00 MEMB H +ATOM 11636 H5Y POPC 35 -18.931 38.253 12.276 1.00 1.00 MEMB H +ATOM 11637 C36 POPC 35 -18.802 36.195 11.549 1.00 1.00 MEMB C +ATOM 11638 H6X POPC 35 -19.855 35.891 11.682 1.00 1.00 MEMB H +ATOM 11639 H6Y POPC 35 -18.152 35.325 11.795 1.00 1.00 MEMB H +ATOM 11640 C37 POPC 35 -18.595 36.580 10.068 1.00 1.00 MEMB C +ATOM 11641 H7X POPC 35 -17.621 37.106 9.951 1.00 1.00 MEMB H +ATOM 11642 H7Y POPC 35 -19.401 37.278 9.752 1.00 1.00 MEMB H +ATOM 11643 C38 POPC 35 -18.624 35.329 9.168 1.00 1.00 MEMB C +ATOM 11644 H8X POPC 35 -19.628 34.856 9.272 1.00 1.00 MEMB H +ATOM 11645 H8Y POPC 35 -17.867 34.600 9.532 1.00 1.00 MEMB H +ATOM 11646 C39 POPC 35 -18.318 35.557 7.681 1.00 1.00 MEMB C +ATOM 11647 H9X POPC 35 -18.259 34.559 7.186 1.00 1.00 MEMB H +ATOM 11648 H9Y POPC 35 -17.335 36.060 7.552 1.00 1.00 MEMB H +ATOM 11649 C310 POPC 35 -19.378 36.382 6.971 1.00 1.00 MEMB C +ATOM 11650 H10X POPC 35 -19.256 37.454 7.247 1.00 1.00 MEMB H +ATOM 11651 H10Y POPC 35 -20.397 36.072 7.294 1.00 1.00 MEMB H +ATOM 11652 C311 POPC 35 -19.285 36.265 5.457 1.00 1.00 MEMB C +ATOM 11653 H11X POPC 35 -19.401 35.217 5.102 1.00 1.00 MEMB H +ATOM 11654 H11Y POPC 35 -18.320 36.669 5.082 1.00 1.00 MEMB H +ATOM 11655 C312 POPC 35 -20.415 37.076 4.897 1.00 1.00 MEMB C +ATOM 11656 H12X POPC 35 -20.366 38.094 5.231 1.00 1.00 MEMB H +ATOM 11657 H12Y POPC 35 -21.342 36.749 5.360 1.00 1.00 MEMB H +ATOM 11658 C313 POPC 35 -20.475 37.059 3.413 1.00 1.00 MEMB C +ATOM 11659 H13X POPC 35 -20.565 36.009 3.114 1.00 1.00 MEMB H +ATOM 11660 H13Y POPC 35 -19.548 37.298 2.879 1.00 1.00 MEMB H +ATOM 11661 C314 POPC 35 -21.492 38.051 2.926 1.00 1.00 MEMB C +ATOM 11662 H14X POPC 35 -21.260 39.133 3.026 1.00 1.00 MEMB H +ATOM 11663 H14Y POPC 35 -22.469 37.999 3.429 1.00 1.00 MEMB H +ATOM 11664 C315 POPC 35 -21.630 37.651 1.516 1.00 1.00 MEMB C +ATOM 11665 H15X POPC 35 -20.878 38.061 0.804 1.00 1.00 MEMB H +ATOM 11666 H15Y POPC 35 -22.618 38.027 1.371 1.00 1.00 MEMB H +ATOM 11667 C316 POPC 35 -22.024 36.239 1.255 1.00 1.00 MEMB C +ATOM 11668 H16X POPC 35 -21.675 36.020 0.224 1.00 1.00 MEMB H +ATOM 11669 H16Y POPC 35 -23.142 36.268 1.347 1.00 1.00 MEMB H +ATOM 11670 H16Z POPC 35 -21.819 35.410 1.922 1.00 1.00 MEMB H +ATOM 11671 N POPC 36 -5.855 -33.897 21.286 1.00 1.00 MEMB N +ATOM 11672 C12 POPC 36 -4.707 -33.353 20.458 1.00 1.00 MEMB C +ATOM 11673 H12A POPC 36 -3.919 -34.092 20.499 1.00 1.00 MEMB H +ATOM 11674 H12B POPC 36 -4.358 -32.450 20.936 1.00 1.00 MEMB H +ATOM 11675 C13 POPC 36 -7.132 -33.255 20.854 1.00 1.00 MEMB C +ATOM 11676 H13A POPC 36 -7.034 -32.184 20.963 1.00 1.00 MEMB H +ATOM 11677 H13B POPC 36 -7.331 -33.461 19.799 1.00 1.00 MEMB H +ATOM 11678 H13C POPC 36 -7.967 -33.516 21.482 1.00 1.00 MEMB H +ATOM 11679 C14 POPC 36 -5.944 -35.380 21.087 1.00 1.00 MEMB C +ATOM 11680 H14A POPC 36 -5.193 -35.930 21.643 1.00 1.00 MEMB H +ATOM 11681 H14B POPC 36 -6.903 -35.784 21.387 1.00 1.00 MEMB H +ATOM 11682 H14C POPC 36 -5.867 -35.608 20.028 1.00 1.00 MEMB H +ATOM 11683 C15 POPC 36 -5.617 -33.583 22.730 1.00 1.00 MEMB C +ATOM 11684 H15A POPC 36 -4.578 -33.769 22.972 1.00 1.00 MEMB H +ATOM 11685 H15B POPC 36 -6.243 -34.188 23.371 1.00 1.00 MEMB H +ATOM 11686 H15C POPC 36 -5.829 -32.539 22.946 1.00 1.00 MEMB H +ATOM 11687 C11 POPC 36 -4.914 -33.040 18.954 1.00 1.00 MEMB C +ATOM 11688 H11A POPC 36 -4.009 -32.483 18.612 1.00 1.00 MEMB H +ATOM 11689 H11B POPC 36 -5.792 -32.365 18.809 1.00 1.00 MEMB H +ATOM 11690 P POPC 36 -5.603 -34.068 16.709 1.00 1.00 MEMB P +ATOM 11691 O13 POPC 36 -4.649 -33.241 15.940 1.00 1.00 MEMB O +ATOM 11692 O14 POPC 36 -7.006 -33.614 16.824 1.00 1.00 MEMB O +ATOM 11693 O12 POPC 36 -5.033 -34.246 18.196 1.00 1.00 MEMB O +ATOM 11694 O11 POPC 36 -5.560 -35.546 16.167 1.00 1.00 MEMB O +ATOM 11695 C1 POPC 36 -4.450 -36.394 16.438 1.00 1.00 MEMB C +ATOM 11696 HA POPC 36 -4.274 -36.482 17.532 1.00 1.00 MEMB H +ATOM 11697 HB POPC 36 -3.537 -35.976 15.968 1.00 1.00 MEMB H +ATOM 11698 C2 POPC 36 -4.728 -37.829 15.916 1.00 1.00 MEMB C +ATOM 11699 HS POPC 36 -3.862 -38.477 16.184 1.00 1.00 MEMB H +ATOM 11700 O21 POPC 36 -4.907 -37.869 14.496 1.00 1.00 MEMB O +ATOM 11701 C21 POPC 36 -3.946 -37.418 13.705 1.00 1.00 MEMB C +ATOM 11702 O22 POPC 36 -2.841 -37.055 14.045 1.00 1.00 MEMB O +ATOM 11703 C22 POPC 36 -4.343 -37.592 12.240 1.00 1.00 MEMB C +ATOM 11704 H2R POPC 36 -3.633 -38.329 11.804 1.00 1.00 MEMB H +ATOM 11705 H2S POPC 36 -4.199 -36.629 11.712 1.00 1.00 MEMB H +ATOM 11706 C3 POPC 36 -5.998 -38.429 16.628 1.00 1.00 MEMB C +ATOM 11707 HX POPC 36 -5.766 -38.471 17.715 1.00 1.00 MEMB H +ATOM 11708 HY POPC 36 -6.148 -39.479 16.286 1.00 1.00 MEMB H +ATOM 11709 O31 POPC 36 -7.188 -37.614 16.499 1.00 1.00 MEMB O +ATOM 11710 C31 POPC 36 -7.950 -37.844 15.432 1.00 1.00 MEMB C +ATOM 11711 O32 POPC 36 -7.891 -38.839 14.734 1.00 1.00 MEMB O +ATOM 11712 C32 POPC 36 -8.991 -36.746 15.222 1.00 1.00 MEMB C +ATOM 11713 H2X POPC 36 -9.023 -36.090 16.115 1.00 1.00 MEMB H +ATOM 11714 H2Y POPC 36 -9.978 -37.243 15.115 1.00 1.00 MEMB H +ATOM 11715 C23 POPC 36 -5.809 -38.053 12.123 1.00 1.00 MEMB C +ATOM 11716 H3R POPC 36 -6.439 -37.333 12.695 1.00 1.00 MEMB H +ATOM 11717 H3S POPC 36 -5.936 -39.054 12.597 1.00 1.00 MEMB H +ATOM 11718 C24 POPC 36 -6.330 -38.022 10.694 1.00 1.00 MEMB C +ATOM 11719 H4R POPC 36 -5.608 -38.542 10.049 1.00 1.00 MEMB H +ATOM 11720 H4S POPC 36 -6.302 -36.978 10.339 1.00 1.00 MEMB H +ATOM 11721 C25 POPC 36 -7.766 -38.553 10.546 1.00 1.00 MEMB C +ATOM 11722 H5R POPC 36 -8.390 -38.142 11.373 1.00 1.00 MEMB H +ATOM 11723 H5S POPC 36 -7.804 -39.659 10.674 1.00 1.00 MEMB H +ATOM 11724 C26 POPC 36 -8.457 -38.094 9.247 1.00 1.00 MEMB C +ATOM 11725 H6R POPC 36 -8.671 -37.012 9.346 1.00 1.00 MEMB H +ATOM 11726 H6S POPC 36 -9.406 -38.664 9.137 1.00 1.00 MEMB H +ATOM 11727 C27 POPC 36 -7.708 -38.209 7.936 1.00 1.00 MEMB C +ATOM 11728 H7R POPC 36 -6.617 -37.975 8.038 1.00 1.00 MEMB H +ATOM 11729 H7S POPC 36 -8.130 -37.560 7.139 1.00 1.00 MEMB H +ATOM 11730 C28 POPC 36 -7.876 -39.589 7.371 1.00 1.00 MEMB C +ATOM 11731 H8R POPC 36 -7.536 -40.275 8.145 1.00 1.00 MEMB H +ATOM 11732 H8S POPC 36 -7.094 -39.565 6.580 1.00 1.00 MEMB H +ATOM 11733 C29 POPC 36 -9.124 -40.349 7.023 1.00 1.00 MEMB C +ATOM 11734 H91 POPC 36 -9.692 -40.707 7.892 1.00 1.00 MEMB H +ATOM 11735 C210 POPC 36 -9.361 -40.876 5.817 1.00 1.00 MEMB C +ATOM 11736 H101 POPC 36 -10.187 -41.577 5.651 1.00 1.00 MEMB H +ATOM 11737 C211 POPC 36 -8.415 -40.747 4.677 1.00 1.00 MEMB C +ATOM 11738 H11R POPC 36 -8.035 -41.719 4.278 1.00 1.00 MEMB H +ATOM 11739 H11S POPC 36 -7.603 -40.017 4.874 1.00 1.00 MEMB H +ATOM 11740 C212 POPC 36 -8.933 -40.005 3.539 1.00 1.00 MEMB C +ATOM 11741 H12R POPC 36 -9.109 -38.949 3.904 1.00 1.00 MEMB H +ATOM 11742 H12S POPC 36 -9.853 -40.439 3.210 1.00 1.00 MEMB H +ATOM 11743 C213 POPC 36 -7.917 -40.093 2.432 1.00 1.00 MEMB C +ATOM 11744 H13R POPC 36 -8.383 -40.593 1.538 1.00 1.00 MEMB H +ATOM 11745 H13S POPC 36 -6.947 -40.561 2.658 1.00 1.00 MEMB H +ATOM 11746 C214 POPC 36 -7.579 -38.658 2.295 1.00 1.00 MEMB C +ATOM 11747 H14R POPC 36 -7.322 -37.944 3.076 1.00 1.00 MEMB H +ATOM 11748 H14S POPC 36 -8.628 -38.433 2.161 1.00 1.00 MEMB H +ATOM 11749 C215 POPC 36 -6.592 -38.374 1.261 1.00 1.00 MEMB C +ATOM 11750 H15R POPC 36 -6.693 -37.431 0.752 1.00 1.00 MEMB H +ATOM 11751 H15S POPC 36 -7.048 -39.018 0.467 1.00 1.00 MEMB H +ATOM 11752 C216 POPC 36 -5.071 -38.479 1.811 1.00 1.00 MEMB C +ATOM 11753 H16R POPC 36 -5.265 -39.464 1.568 1.00 1.00 MEMB H +ATOM 11754 H16S POPC 36 -5.087 -38.472 2.886 1.00 1.00 MEMB H +ATOM 11755 C217 POPC 36 -3.566 -38.711 1.130 1.00 1.00 MEMB C +ATOM 11756 H17R POPC 36 -3.780 -37.673 1.357 1.00 1.00 MEMB H +ATOM 11757 H17S POPC 36 -3.354 -38.427 0.154 1.00 1.00 MEMB H +ATOM 11758 C218 POPC 36 -2.113 -38.261 0.845 1.00 1.00 MEMB C +ATOM 11759 H18R POPC 36 -1.661 -39.262 0.644 1.00 1.00 MEMB H +ATOM 11760 H18S POPC 36 -1.967 -37.643 1.729 1.00 1.00 MEMB H +ATOM 11761 H18T POPC 36 -1.739 -37.688 -0.052 1.00 1.00 MEMB H +ATOM 11762 C33 POPC 36 -8.670 -35.908 13.959 1.00 1.00 MEMB C +ATOM 11763 H3X POPC 36 -8.779 -36.513 13.031 1.00 1.00 MEMB H +ATOM 11764 H3Y POPC 36 -7.608 -35.578 14.035 1.00 1.00 MEMB H +ATOM 11765 C34 POPC 36 -9.522 -34.636 13.858 1.00 1.00 MEMB C +ATOM 11766 H4X POPC 36 -9.280 -33.981 14.724 1.00 1.00 MEMB H +ATOM 11767 H4Y POPC 36 -10.596 -34.920 13.943 1.00 1.00 MEMB H +ATOM 11768 C35 POPC 36 -9.294 -33.825 12.567 1.00 1.00 MEMB C +ATOM 11769 H5X POPC 36 -9.850 -32.863 12.650 1.00 1.00 MEMB H +ATOM 11770 H5Y POPC 36 -9.724 -34.397 11.724 1.00 1.00 MEMB H +ATOM 11771 C36 POPC 36 -7.854 -33.527 12.152 1.00 1.00 MEMB C +ATOM 11772 H6X POPC 36 -7.132 -33.778 12.957 1.00 1.00 MEMB H +ATOM 11773 H6Y POPC 36 -7.770 -32.431 11.965 1.00 1.00 MEMB H +ATOM 11774 C37 POPC 36 -7.483 -34.253 10.849 1.00 1.00 MEMB C +ATOM 11775 H7X POPC 36 -8.268 -34.053 10.086 1.00 1.00 MEMB H +ATOM 11776 H7Y POPC 36 -7.458 -35.349 11.025 1.00 1.00 MEMB H +ATOM 11777 C38 POPC 36 -6.128 -33.768 10.331 1.00 1.00 MEMB C +ATOM 11778 H8X POPC 36 -5.371 -34.003 11.114 1.00 1.00 MEMB H +ATOM 11779 H8Y POPC 36 -6.173 -32.659 10.239 1.00 1.00 MEMB H +ATOM 11780 C39 POPC 36 -5.718 -34.348 8.969 1.00 1.00 MEMB C +ATOM 11781 H9X POPC 36 -5.561 -35.445 9.032 1.00 1.00 MEMB H +ATOM 11782 H9Y POPC 36 -4.748 -33.885 8.679 1.00 1.00 MEMB H +ATOM 11783 C310 POPC 36 -6.726 -34.033 7.852 1.00 1.00 MEMB C +ATOM 11784 H10X POPC 36 -6.904 -32.934 7.855 1.00 1.00 MEMB H +ATOM 11785 H10Y POPC 36 -7.697 -34.540 8.048 1.00 1.00 MEMB H +ATOM 11786 C311 POPC 36 -6.235 -34.444 6.461 1.00 1.00 MEMB C +ATOM 11787 H11X POPC 36 -6.460 -35.524 6.307 1.00 1.00 MEMB H +ATOM 11788 H11Y POPC 36 -5.130 -34.331 6.389 1.00 1.00 MEMB H +ATOM 11789 C312 POPC 36 -6.875 -33.617 5.340 1.00 1.00 MEMB C +ATOM 11790 H12X POPC 36 -6.380 -32.620 5.279 1.00 1.00 MEMB H +ATOM 11791 H12Y POPC 36 -7.956 -33.440 5.534 1.00 1.00 MEMB H +ATOM 11792 C313 POPC 36 -6.738 -34.359 4.019 1.00 1.00 MEMB C +ATOM 11793 H13X POPC 36 -7.087 -35.410 4.159 1.00 1.00 MEMB H +ATOM 11794 H13Y POPC 36 -5.661 -34.387 3.736 1.00 1.00 MEMB H +ATOM 11795 C314 POPC 36 -7.546 -33.744 2.882 1.00 1.00 MEMB C +ATOM 11796 H14X POPC 36 -7.346 -32.659 2.775 1.00 1.00 MEMB H +ATOM 11797 H14Y POPC 36 -8.635 -33.879 3.087 1.00 1.00 MEMB H +ATOM 11798 C315 POPC 36 -7.135 -34.411 1.580 1.00 1.00 MEMB C +ATOM 11799 H15X POPC 36 -7.186 -35.492 1.771 1.00 1.00 MEMB H +ATOM 11800 H15Y POPC 36 -6.056 -34.260 1.381 1.00 1.00 MEMB H +ATOM 11801 C316 POPC 36 -7.909 -33.898 0.369 1.00 1.00 MEMB C +ATOM 11802 H16X POPC 36 -7.786 -32.803 0.287 1.00 1.00 MEMB H +ATOM 11803 H16Y POPC 36 -8.998 -34.064 0.424 1.00 1.00 MEMB H +ATOM 11804 H16Z POPC 36 -7.540 -34.380 -0.558 1.00 1.00 MEMB H +ATOM 11805 N POPC 37 20.908 -33.214 19.512 1.00 1.00 MEMB N +ATOM 11806 C12 POPC 37 21.402 -34.648 19.411 1.00 1.00 MEMB C +ATOM 11807 H12A POPC 37 22.248 -34.776 20.077 1.00 1.00 MEMB H +ATOM 11808 H12B POPC 37 21.733 -34.853 18.402 1.00 1.00 MEMB H +ATOM 11809 C13 POPC 37 19.874 -32.886 18.474 1.00 1.00 MEMB C +ATOM 11810 H13A POPC 37 19.416 -31.924 18.684 1.00 1.00 MEMB H +ATOM 11811 H13B POPC 37 20.289 -32.856 17.477 1.00 1.00 MEMB H +ATOM 11812 H13C POPC 37 19.087 -33.642 18.493 1.00 1.00 MEMB H +ATOM 11813 C14 POPC 37 20.305 -33.024 20.866 1.00 1.00 MEMB C +ATOM 11814 H14A POPC 37 20.983 -33.287 21.660 1.00 1.00 MEMB H +ATOM 11815 H14B POPC 37 19.984 -31.996 21.000 1.00 1.00 MEMB H +ATOM 11816 H14C POPC 37 19.404 -33.621 20.958 1.00 1.00 MEMB H +ATOM 11817 C15 POPC 37 22.038 -32.254 19.371 1.00 1.00 MEMB C +ATOM 11818 H15A POPC 37 21.668 -31.235 19.407 1.00 1.00 MEMB H +ATOM 11819 H15B POPC 37 22.541 -32.410 18.427 1.00 1.00 MEMB H +ATOM 11820 H15C POPC 37 22.736 -32.411 20.183 1.00 1.00 MEMB H +ATOM 11821 C11 POPC 37 20.448 -35.804 19.795 1.00 1.00 MEMB C +ATOM 11822 H11A POPC 37 20.079 -35.705 20.836 1.00 1.00 MEMB H +ATOM 11823 H11B POPC 37 21.101 -36.712 19.778 1.00 1.00 MEMB H +ATOM 11824 P POPC 37 18.838 -37.332 18.419 1.00 1.00 MEMB P +ATOM 11825 O13 POPC 37 17.443 -37.497 18.879 1.00 1.00 MEMB O +ATOM 11826 O14 POPC 37 19.816 -38.381 18.790 1.00 1.00 MEMB O +ATOM 11827 O12 POPC 37 19.344 -35.895 18.900 1.00 1.00 MEMB O +ATOM 11828 O11 POPC 37 18.925 -37.232 16.853 1.00 1.00 MEMB O +ATOM 11829 C1 POPC 37 19.576 -36.180 16.171 1.00 1.00 MEMB C +ATOM 11830 HA POPC 37 20.141 -36.615 15.315 1.00 1.00 MEMB H +ATOM 11831 HB POPC 37 20.284 -35.601 16.797 1.00 1.00 MEMB H +ATOM 11832 C2 POPC 37 18.506 -35.254 15.629 1.00 1.00 MEMB C +ATOM 11833 HS POPC 37 17.821 -34.976 16.467 1.00 1.00 MEMB H +ATOM 11834 O21 POPC 37 17.842 -36.080 14.652 1.00 1.00 MEMB O +ATOM 11835 C21 POPC 37 17.004 -35.419 13.943 1.00 1.00 MEMB C +ATOM 11836 O22 POPC 37 16.566 -34.326 14.232 1.00 1.00 MEMB O +ATOM 11837 C22 POPC 37 16.691 -36.178 12.668 1.00 1.00 MEMB C +ATOM 11838 H2R POPC 37 15.638 -36.442 12.782 1.00 1.00 MEMB H +ATOM 11839 H2S POPC 37 17.179 -37.169 12.714 1.00 1.00 MEMB H +ATOM 11840 C3 POPC 37 19.146 -33.971 15.031 1.00 1.00 MEMB C +ATOM 11841 HX POPC 37 19.850 -33.510 15.745 1.00 1.00 MEMB H +ATOM 11842 HY POPC 37 18.376 -33.187 14.833 1.00 1.00 MEMB H +ATOM 11843 O31 POPC 37 19.848 -34.391 13.855 1.00 1.00 MEMB O +ATOM 11844 C31 POPC 37 19.978 -33.454 12.946 1.00 1.00 MEMB C +ATOM 11845 O32 POPC 37 19.708 -32.274 13.098 1.00 1.00 MEMB O +ATOM 11846 C32 POPC 37 20.651 -34.063 11.728 1.00 1.00 MEMB C +ATOM 11847 H2X POPC 37 20.008 -33.857 10.848 1.00 1.00 MEMB H +ATOM 11848 H2Y POPC 37 20.792 -35.153 11.856 1.00 1.00 MEMB H +ATOM 11849 C23 POPC 37 17.164 -35.456 11.356 1.00 1.00 MEMB C +ATOM 11850 H3R POPC 37 18.008 -34.784 11.556 1.00 1.00 MEMB H +ATOM 11851 H3S POPC 37 16.477 -34.787 10.806 1.00 1.00 MEMB H +ATOM 11852 C24 POPC 37 17.358 -36.488 10.266 1.00 1.00 MEMB C +ATOM 11853 H4R POPC 37 16.475 -37.093 10.541 1.00 1.00 MEMB H +ATOM 11854 H4S POPC 37 18.182 -37.189 10.444 1.00 1.00 MEMB H +ATOM 11855 C25 POPC 37 17.365 -35.928 8.809 1.00 1.00 MEMB C +ATOM 11856 H5R POPC 37 16.416 -35.438 8.546 1.00 1.00 MEMB H +ATOM 11857 H5S POPC 37 17.455 -36.761 8.081 1.00 1.00 MEMB H +ATOM 11858 C26 POPC 37 18.444 -34.869 8.592 1.00 1.00 MEMB C +ATOM 11859 H6R POPC 37 19.341 -35.300 9.086 1.00 1.00 MEMB H +ATOM 11860 H6S POPC 37 18.149 -33.954 9.153 1.00 1.00 MEMB H +ATOM 11861 C27 POPC 37 18.848 -34.517 7.135 1.00 1.00 MEMB C +ATOM 11862 H7R POPC 37 19.164 -35.444 6.614 1.00 1.00 MEMB H +ATOM 11863 H7S POPC 37 19.699 -33.803 7.194 1.00 1.00 MEMB H +ATOM 11864 C28 POPC 37 17.847 -33.833 6.211 1.00 1.00 MEMB C +ATOM 11865 H8R POPC 37 17.025 -34.566 6.074 1.00 1.00 MEMB H +ATOM 11866 H8S POPC 37 18.216 -33.716 5.177 1.00 1.00 MEMB H +ATOM 11867 C29 POPC 37 17.482 -32.489 6.787 1.00 1.00 MEMB C +ATOM 11868 H91 POPC 37 16.956 -32.560 7.757 1.00 1.00 MEMB H +ATOM 11869 C210 POPC 37 17.530 -31.263 6.207 1.00 1.00 MEMB C +ATOM 11870 H101 POPC 37 16.973 -30.454 6.717 1.00 1.00 MEMB H +ATOM 11871 C211 POPC 37 17.986 -30.935 4.805 1.00 1.00 MEMB C +ATOM 11872 H11R POPC 37 18.321 -31.861 4.296 1.00 1.00 MEMB H +ATOM 11873 H11S POPC 37 18.891 -30.331 4.992 1.00 1.00 MEMB H +ATOM 11874 C212 POPC 37 17.208 -30.048 3.776 1.00 1.00 MEMB C +ATOM 11875 H12R POPC 37 17.932 -29.620 3.048 1.00 1.00 MEMB H +ATOM 11876 H12S POPC 37 16.663 -29.230 4.288 1.00 1.00 MEMB H +ATOM 11877 C213 POPC 37 16.209 -30.772 2.897 1.00 1.00 MEMB C +ATOM 11878 H13R POPC 37 15.466 -30.124 2.384 1.00 1.00 MEMB H +ATOM 11879 H13S POPC 37 15.603 -31.258 3.626 1.00 1.00 MEMB H +ATOM 11880 C214 POPC 37 16.834 -31.766 1.922 1.00 1.00 MEMB C +ATOM 11881 H14R POPC 37 16.314 -32.743 1.951 1.00 1.00 MEMB H +ATOM 11882 H14S POPC 37 17.866 -31.995 2.248 1.00 1.00 MEMB H +ATOM 11883 C215 POPC 37 16.903 -31.138 0.531 1.00 1.00 MEMB C +ATOM 11884 H15R POPC 37 17.705 -31.637 -0.052 1.00 1.00 MEMB H +ATOM 11885 H15S POPC 37 17.081 -30.046 0.622 1.00 1.00 MEMB H +ATOM 11886 C216 POPC 37 15.729 -31.415 -0.351 1.00 1.00 MEMB C +ATOM 11887 H16R POPC 37 15.852 -30.861 -1.319 1.00 1.00 MEMB H +ATOM 11888 H16S POPC 37 14.813 -30.912 0.059 1.00 1.00 MEMB H +ATOM 11889 C217 POPC 37 15.743 -32.993 -0.649 1.00 1.00 MEMB C +ATOM 11890 H17R POPC 37 16.722 -33.450 -0.644 1.00 1.00 MEMB H +ATOM 11891 H17S POPC 37 15.313 -32.981 -1.673 1.00 1.00 MEMB H +ATOM 11892 C218 POPC 37 15.053 -34.068 0.278 1.00 1.00 MEMB C +ATOM 11893 H18R POPC 37 14.774 -33.074 0.575 1.00 1.00 MEMB H +ATOM 11894 H18S POPC 37 15.171 -34.333 1.315 1.00 1.00 MEMB H +ATOM 11895 H18T POPC 37 14.046 -34.516 0.130 1.00 1.00 MEMB H +ATOM 11896 C33 POPC 37 21.996 -33.365 11.560 1.00 1.00 MEMB C +ATOM 11897 H3X POPC 37 22.592 -33.449 12.501 1.00 1.00 MEMB H +ATOM 11898 H3Y POPC 37 21.709 -32.300 11.418 1.00 1.00 MEMB H +ATOM 11899 C34 POPC 37 22.896 -33.889 10.425 1.00 1.00 MEMB C +ATOM 11900 H4X POPC 37 23.507 -34.713 10.852 1.00 1.00 MEMB H +ATOM 11901 H4Y POPC 37 23.610 -33.113 10.083 1.00 1.00 MEMB H +ATOM 11902 C35 POPC 37 22.184 -34.403 9.174 1.00 1.00 MEMB C +ATOM 11903 H5X POPC 37 21.625 -33.576 8.683 1.00 1.00 MEMB H +ATOM 11904 H5Y POPC 37 21.468 -35.191 9.486 1.00 1.00 MEMB H +ATOM 11905 C36 POPC 37 23.154 -35.014 8.154 1.00 1.00 MEMB C +ATOM 11906 H6X POPC 37 23.518 -35.985 8.565 1.00 1.00 MEMB H +ATOM 11907 H6Y POPC 37 24.040 -34.354 8.023 1.00 1.00 MEMB H +ATOM 11908 C37 POPC 37 22.491 -35.260 6.786 1.00 1.00 MEMB C +ATOM 11909 H7X POPC 37 21.479 -35.691 6.959 1.00 1.00 MEMB H +ATOM 11910 H7Y POPC 37 23.099 -36.020 6.248 1.00 1.00 MEMB H +ATOM 11911 C38 POPC 37 22.380 -33.987 5.918 1.00 1.00 MEMB C +ATOM 11912 H8X POPC 37 23.398 -33.587 5.727 1.00 1.00 MEMB H +ATOM 11913 H8Y POPC 37 21.833 -33.212 6.502 1.00 1.00 MEMB H +ATOM 11914 C39 POPC 37 21.634 -34.158 4.577 1.00 1.00 MEMB C +ATOM 11915 H9X POPC 37 21.249 -33.161 4.256 1.00 1.00 MEMB H +ATOM 11916 H9Y POPC 37 20.747 -34.812 4.724 1.00 1.00 MEMB H +ATOM 11917 C310 POPC 37 22.503 -34.685 3.426 1.00 1.00 MEMB C +ATOM 11918 H10X POPC 37 23.525 -34.898 3.809 1.00 1.00 MEMB H +ATOM 11919 H10Y POPC 37 22.625 -33.871 2.669 1.00 1.00 MEMB H +ATOM 11920 C311 POPC 37 21.891 -35.914 2.721 1.00 1.00 MEMB C +ATOM 11921 H11X POPC 37 20.985 -35.565 2.169 1.00 1.00 MEMB H +ATOM 11922 H11Y POPC 37 21.619 -36.729 3.414 1.00 1.00 MEMB H +ATOM 11923 C312 POPC 37 22.838 -36.469 1.676 1.00 1.00 MEMB C +ATOM 11924 H12X POPC 37 23.809 -36.832 2.067 1.00 1.00 MEMB H +ATOM 11925 H12Y POPC 37 23.024 -35.548 1.182 1.00 1.00 MEMB H +ATOM 11926 C313 POPC 37 22.252 -37.372 0.608 1.00 1.00 MEMB C +ATOM 11927 H13X POPC 37 21.719 -38.142 1.191 1.00 1.00 MEMB H +ATOM 11928 H13Y POPC 37 23.061 -37.882 0.039 1.00 1.00 MEMB H +ATOM 11929 C314 POPC 37 21.442 -36.698 -0.481 1.00 1.00 MEMB C +ATOM 11930 H14X POPC 37 22.084 -36.086 -1.145 1.00 1.00 MEMB H +ATOM 11931 H14Y POPC 37 20.710 -35.985 -0.064 1.00 1.00 MEMB H +ATOM 11932 C315 POPC 37 20.745 -37.790 -1.271 1.00 1.00 MEMB C +ATOM 11933 H15X POPC 37 21.401 -38.490 -1.806 1.00 1.00 MEMB H +ATOM 11934 H15Y POPC 37 20.154 -37.243 -2.051 1.00 1.00 MEMB H +ATOM 11935 C316 POPC 37 19.933 -38.669 -0.342 1.00 1.00 MEMB C +ATOM 11936 H16X POPC 37 19.269 -39.339 -0.937 1.00 1.00 MEMB H +ATOM 11937 H16Y POPC 37 19.396 -37.880 0.224 1.00 1.00 MEMB H +ATOM 11938 H16Z POPC 37 20.355 -39.231 0.489 1.00 1.00 MEMB H +ATOM 11939 N POPC 38 4.414 33.163 20.469 1.00 1.00 MEMB N +ATOM 11940 C12 POPC 38 4.153 33.767 19.081 1.00 1.00 MEMB C +ATOM 11941 H12A POPC 38 4.150 34.861 19.131 1.00 1.00 MEMB H +ATOM 11942 H12B POPC 38 3.164 33.464 18.776 1.00 1.00 MEMB H +ATOM 11943 C13 POPC 38 5.622 33.798 21.093 1.00 1.00 MEMB C +ATOM 11944 H13A POPC 38 5.476 34.869 21.243 1.00 1.00 MEMB H +ATOM 11945 H13B POPC 38 5.874 33.315 22.023 1.00 1.00 MEMB H +ATOM 11946 H13C POPC 38 6.467 33.734 20.402 1.00 1.00 MEMB H +ATOM 11947 C14 POPC 38 3.231 33.450 21.339 1.00 1.00 MEMB C +ATOM 11948 H14A POPC 38 2.323 33.198 20.818 1.00 1.00 MEMB H +ATOM 11949 H14B POPC 38 3.289 32.930 22.278 1.00 1.00 MEMB H +ATOM 11950 H14C POPC 38 3.206 34.514 21.561 1.00 1.00 MEMB H +ATOM 11951 C15 POPC 38 4.657 31.684 20.387 1.00 1.00 MEMB C +ATOM 11952 H15A POPC 38 5.586 31.525 19.839 1.00 1.00 MEMB H +ATOM 11953 H15B POPC 38 3.873 31.151 19.863 1.00 1.00 MEMB H +ATOM 11954 H15C POPC 38 4.801 31.247 21.371 1.00 1.00 MEMB H +ATOM 11955 C11 POPC 38 5.091 33.420 17.897 1.00 1.00 MEMB C +ATOM 11956 H11A POPC 38 4.611 33.747 16.940 1.00 1.00 MEMB H +ATOM 11957 H11B POPC 38 5.211 32.324 17.800 1.00 1.00 MEMB H +ATOM 11958 P POPC 38 6.574 35.561 17.806 1.00 1.00 MEMB P +ATOM 11959 O13 POPC 38 7.939 35.762 17.252 1.00 1.00 MEMB O +ATOM 11960 O14 POPC 38 6.219 36.225 19.082 1.00 1.00 MEMB O +ATOM 11961 O12 POPC 38 6.372 34.009 18.064 1.00 1.00 MEMB O +ATOM 11962 O11 POPC 38 5.463 35.916 16.719 1.00 1.00 MEMB O +ATOM 11963 C1 POPC 38 5.050 37.290 16.653 1.00 1.00 MEMB C +ATOM 11964 HA POPC 38 5.931 37.978 16.702 1.00 1.00 MEMB H +ATOM 11965 HB POPC 38 4.381 37.521 17.506 1.00 1.00 MEMB H +ATOM 11966 C2 POPC 38 4.261 37.630 15.346 1.00 1.00 MEMB C +ATOM 11967 HS POPC 38 3.786 38.621 15.468 1.00 1.00 MEMB H +ATOM 11968 O21 POPC 38 3.278 36.695 14.938 1.00 1.00 MEMB O +ATOM 11969 C21 POPC 38 2.600 36.059 15.826 1.00 1.00 MEMB C +ATOM 11970 O22 POPC 38 2.274 36.471 16.933 1.00 1.00 MEMB O +ATOM 11971 C22 POPC 38 2.092 34.777 15.153 1.00 1.00 MEMB C +ATOM 11972 H2R POPC 38 2.125 33.942 15.870 1.00 1.00 MEMB H +ATOM 11973 H2S POPC 38 2.661 34.543 14.227 1.00 1.00 MEMB H +ATOM 11974 C3 POPC 38 5.217 37.669 14.188 1.00 1.00 MEMB C +ATOM 11975 HX POPC 38 6.025 38.378 14.530 1.00 1.00 MEMB H +ATOM 11976 HY POPC 38 4.777 38.082 13.248 1.00 1.00 MEMB H +ATOM 11977 O31 POPC 38 5.613 36.265 14.057 1.00 1.00 MEMB O +ATOM 11978 C31 POPC 38 6.819 36.253 13.603 1.00 1.00 MEMB C +ATOM 11979 O32 POPC 38 7.245 37.231 13.010 1.00 1.00 MEMB O +ATOM 11980 C32 POPC 38 7.497 34.867 13.806 1.00 1.00 MEMB C +ATOM 11981 H2X POPC 38 6.769 34.162 14.229 1.00 1.00 MEMB H +ATOM 11982 H2Y POPC 38 8.368 34.957 14.495 1.00 1.00 MEMB H +ATOM 11983 C23 POPC 38 0.649 34.961 14.749 1.00 1.00 MEMB C +ATOM 11984 H3R POPC 38 0.078 35.141 15.682 1.00 1.00 MEMB H +ATOM 11985 H3S POPC 38 0.159 34.088 14.284 1.00 1.00 MEMB H +ATOM 11986 C24 POPC 38 0.486 36.087 13.752 1.00 1.00 MEMB C +ATOM 11987 H4R POPC 38 0.588 37.040 14.322 1.00 1.00 MEMB H +ATOM 11988 H4S POPC 38 -0.569 35.888 13.449 1.00 1.00 MEMB H +ATOM 11989 C25 POPC 38 1.340 36.212 12.466 1.00 1.00 MEMB C +ATOM 11990 H5R POPC 38 2.414 36.256 12.706 1.00 1.00 MEMB H +ATOM 11991 H5S POPC 38 1.148 37.226 12.038 1.00 1.00 MEMB H +ATOM 11992 C26 POPC 38 0.952 35.180 11.374 1.00 1.00 MEMB C +ATOM 11993 H6R POPC 38 0.080 35.395 10.720 1.00 1.00 MEMB H +ATOM 11994 H6S POPC 38 0.562 34.309 11.892 1.00 1.00 MEMB H +ATOM 11995 C27 POPC 38 2.063 34.906 10.392 1.00 1.00 MEMB C +ATOM 11996 H7R POPC 38 1.721 34.103 9.699 1.00 1.00 MEMB H +ATOM 11997 H7S POPC 38 2.956 34.571 10.964 1.00 1.00 MEMB H +ATOM 11998 C28 POPC 38 2.338 36.137 9.535 1.00 1.00 MEMB C +ATOM 11999 H8R POPC 38 2.595 36.992 10.201 1.00 1.00 MEMB H +ATOM 12000 H8S POPC 38 1.424 36.393 8.969 1.00 1.00 MEMB H +ATOM 12001 C29 POPC 38 3.407 35.770 8.562 1.00 1.00 MEMB C +ATOM 12002 H91 POPC 38 3.090 35.072 7.772 1.00 1.00 MEMB H +ATOM 12003 C210 POPC 38 4.669 36.197 8.629 1.00 1.00 MEMB C +ATOM 12004 H101 POPC 38 5.389 35.803 7.897 1.00 1.00 MEMB H +ATOM 12005 C211 POPC 38 5.226 37.118 9.684 1.00 1.00 MEMB C +ATOM 12006 H11R POPC 38 5.552 36.499 10.551 1.00 1.00 MEMB H +ATOM 12007 H11S POPC 38 4.486 37.856 10.068 1.00 1.00 MEMB H +ATOM 12008 C212 POPC 38 6.449 37.912 9.211 1.00 1.00 MEMB C +ATOM 12009 H12R POPC 38 7.229 37.176 8.925 1.00 1.00 MEMB H +ATOM 12010 H12S POPC 38 6.816 38.497 10.078 1.00 1.00 MEMB H +ATOM 12011 C213 POPC 38 6.255 38.928 8.078 1.00 1.00 MEMB C +ATOM 12012 H13R POPC 38 6.812 39.854 8.359 1.00 1.00 MEMB H +ATOM 12013 H13S POPC 38 5.189 39.213 7.967 1.00 1.00 MEMB H +ATOM 12014 C214 POPC 38 6.865 38.407 6.772 1.00 1.00 MEMB C +ATOM 12015 H14R POPC 38 7.583 37.588 7.006 1.00 1.00 MEMB H +ATOM 12016 H14S POPC 38 7.457 39.205 6.278 1.00 1.00 MEMB H +ATOM 12017 C215 POPC 38 5.816 37.863 5.803 1.00 1.00 MEMB C +ATOM 12018 H15R POPC 38 5.327 38.710 5.279 1.00 1.00 MEMB H +ATOM 12019 H15S POPC 38 5.018 37.355 6.385 1.00 1.00 MEMB H +ATOM 12020 C216 POPC 38 6.413 36.813 4.858 1.00 1.00 MEMB C +ATOM 12021 H16R POPC 38 5.593 36.163 4.478 1.00 1.00 MEMB H +ATOM 12022 H16S POPC 38 7.097 36.159 5.446 1.00 1.00 MEMB H +ATOM 12023 C217 POPC 38 7.194 37.387 3.668 1.00 1.00 MEMB C +ATOM 12024 H17R POPC 38 7.658 36.541 3.115 1.00 1.00 MEMB H +ATOM 12025 H17S POPC 38 8.005 38.052 4.046 1.00 1.00 MEMB H +ATOM 12026 C218 POPC 38 6.348 38.200 2.701 1.00 1.00 MEMB C +ATOM 12027 H18R POPC 38 6.308 39.237 3.095 1.00 1.00 MEMB H +ATOM 12028 H18S POPC 38 5.322 37.775 2.627 1.00 1.00 MEMB H +ATOM 12029 H18T POPC 38 6.788 38.254 1.684 1.00 1.00 MEMB H +ATOM 12030 C33 POPC 38 7.995 34.292 12.481 1.00 1.00 MEMB C +ATOM 12031 H3X POPC 38 9.037 34.662 12.485 1.00 1.00 MEMB H +ATOM 12032 H3Y POPC 38 7.389 34.632 11.609 1.00 1.00 MEMB H +ATOM 12033 C34 POPC 38 8.537 32.913 12.292 1.00 1.00 MEMB C +ATOM 12034 H4X POPC 38 7.710 32.193 12.246 1.00 1.00 MEMB H +ATOM 12035 H4Y POPC 38 9.240 32.695 13.141 1.00 1.00 MEMB H +ATOM 12036 C35 POPC 38 9.389 32.910 11.015 1.00 1.00 MEMB C +ATOM 12037 H5X POPC 38 9.600 31.838 10.795 1.00 1.00 MEMB H +ATOM 12038 H5Y POPC 38 10.340 33.460 11.250 1.00 1.00 MEMB H +ATOM 12039 C36 POPC 38 8.902 33.562 9.704 1.00 1.00 MEMB C +ATOM 12040 H6X POPC 38 9.717 33.387 8.973 1.00 1.00 MEMB H +ATOM 12041 H6Y POPC 38 8.830 34.666 9.793 1.00 1.00 MEMB H +ATOM 12042 C37 POPC 38 7.616 32.922 9.170 1.00 1.00 MEMB C +ATOM 12043 H7X POPC 38 6.760 33.529 9.530 1.00 1.00 MEMB H +ATOM 12044 H7Y POPC 38 7.555 31.907 9.623 1.00 1.00 MEMB H +ATOM 12045 C38 POPC 38 7.529 32.764 7.642 1.00 1.00 MEMB C +ATOM 12046 H8X POPC 38 8.339 32.099 7.269 1.00 1.00 MEMB H +ATOM 12047 H8Y POPC 38 7.619 33.767 7.167 1.00 1.00 MEMB H +ATOM 12048 C39 POPC 38 6.240 32.129 7.131 1.00 1.00 MEMB C +ATOM 12049 H9X POPC 38 5.397 32.663 7.616 1.00 1.00 MEMB H +ATOM 12050 H9Y POPC 38 6.227 31.062 7.453 1.00 1.00 MEMB H +ATOM 12051 C310 POPC 38 6.123 32.247 5.598 1.00 1.00 MEMB C +ATOM 12052 H10X POPC 38 6.836 31.540 5.115 1.00 1.00 MEMB H +ATOM 12053 H10Y POPC 38 6.424 33.273 5.286 1.00 1.00 MEMB H +ATOM 12054 C311 POPC 38 4.701 31.981 5.083 1.00 1.00 MEMB C +ATOM 12055 H11X POPC 38 3.989 32.733 5.490 1.00 1.00 MEMB H +ATOM 12056 H11Y POPC 38 4.383 30.982 5.457 1.00 1.00 MEMB H +ATOM 12057 C312 POPC 38 4.575 31.962 3.552 1.00 1.00 MEMB C +ATOM 12058 H12X POPC 38 3.634 31.416 3.311 1.00 1.00 MEMB H +ATOM 12059 H12Y POPC 38 5.418 31.383 3.114 1.00 1.00 MEMB H +ATOM 12060 C313 POPC 38 4.488 33.360 2.924 1.00 1.00 MEMB C +ATOM 12061 H13X POPC 38 5.470 33.875 3.007 1.00 1.00 MEMB H +ATOM 12062 H13Y POPC 38 3.710 33.963 3.440 1.00 1.00 MEMB H +ATOM 12063 C314 POPC 38 4.075 33.350 1.466 1.00 1.00 MEMB C +ATOM 12064 H14X POPC 38 3.842 34.379 1.109 1.00 1.00 MEMB H +ATOM 12065 H14Y POPC 38 3.148 32.752 1.324 1.00 1.00 MEMB H +ATOM 12066 C315 POPC 38 5.153 32.809 0.573 1.00 1.00 MEMB C +ATOM 12067 H15X POPC 38 5.199 31.695 0.719 1.00 1.00 MEMB H +ATOM 12068 H15Y POPC 38 6.182 33.189 0.722 1.00 1.00 MEMB H +ATOM 12069 C316 POPC 38 4.721 33.118 -0.819 1.00 1.00 MEMB C +ATOM 12070 H16X POPC 38 3.807 32.488 -0.835 1.00 1.00 MEMB H +ATOM 12071 H16Y POPC 38 5.516 32.772 -1.526 1.00 1.00 MEMB H +ATOM 12072 H16Z POPC 38 4.101 33.906 -1.206 1.00 1.00 MEMB H +ATOM 12073 N POPC 39 35.425 -5.521 17.335 1.00 1.00 MEMB N +ATOM 12074 C12 POPC 39 35.914 -5.592 18.784 1.00 1.00 MEMB C +ATOM 12075 H12A POPC 39 35.157 -5.133 19.421 1.00 1.00 MEMB H +ATOM 12076 H12B POPC 39 36.825 -5.019 18.878 1.00 1.00 MEMB H +ATOM 12077 C13 POPC 39 34.115 -6.255 17.253 1.00 1.00 MEMB C +ATOM 12078 H13A POPC 39 33.654 -6.235 16.280 1.00 1.00 MEMB H +ATOM 12079 H13B POPC 39 34.283 -7.291 17.566 1.00 1.00 MEMB H +ATOM 12080 H13C POPC 39 33.408 -5.896 18.001 1.00 1.00 MEMB H +ATOM 12081 C14 POPC 39 35.281 -4.105 16.874 1.00 1.00 MEMB C +ATOM 12082 H14A POPC 39 34.921 -4.103 15.850 1.00 1.00 MEMB H +ATOM 12083 H14B POPC 39 34.598 -3.509 17.470 1.00 1.00 MEMB H +ATOM 12084 H14C POPC 39 36.255 -3.622 16.879 1.00 1.00 MEMB H +ATOM 12085 C15 POPC 39 36.412 -6.139 16.393 1.00 1.00 MEMB C +ATOM 12086 H15A POPC 39 36.101 -6.008 15.360 1.00 1.00 MEMB H +ATOM 12087 H15B POPC 39 36.514 -7.199 16.594 1.00 1.00 MEMB H +ATOM 12088 H15C POPC 39 37.376 -5.652 16.494 1.00 1.00 MEMB H +ATOM 12089 C11 POPC 39 36.195 -6.975 19.443 1.00 1.00 MEMB C +ATOM 12090 H11A POPC 39 36.540 -6.766 20.489 1.00 1.00 MEMB H +ATOM 12091 H11B POPC 39 37.038 -7.498 18.952 1.00 1.00 MEMB H +ATOM 12092 P POPC 39 34.096 -7.924 20.654 1.00 1.00 MEMB P +ATOM 12093 O13 POPC 39 33.066 -6.876 20.474 1.00 1.00 MEMB O +ATOM 12094 O14 POPC 39 34.901 -7.836 21.899 1.00 1.00 MEMB O +ATOM 12095 O12 POPC 39 35.062 -7.836 19.399 1.00 1.00 MEMB O +ATOM 12096 O11 POPC 39 33.463 -9.379 20.491 1.00 1.00 MEMB O +ATOM 12097 C1 POPC 39 32.276 -9.525 19.686 1.00 1.00 MEMB C +ATOM 12098 HA POPC 39 31.979 -8.602 19.132 1.00 1.00 MEMB H +ATOM 12099 HB POPC 39 31.422 -9.813 20.337 1.00 1.00 MEMB H +ATOM 12100 C2 POPC 39 32.450 -10.627 18.625 1.00 1.00 MEMB C +ATOM 12101 HS POPC 39 32.562 -11.571 19.232 1.00 1.00 MEMB H +ATOM 12102 O21 POPC 39 33.543 -10.240 17.732 1.00 1.00 MEMB O +ATOM 12103 C21 POPC 39 34.629 -10.965 17.997 1.00 1.00 MEMB C +ATOM 12104 O22 POPC 39 34.585 -11.922 18.690 1.00 1.00 MEMB O +ATOM 12105 C22 POPC 39 35.917 -10.628 17.271 1.00 1.00 MEMB C +ATOM 12106 H2R POPC 39 36.474 -11.488 16.860 1.00 1.00 MEMB H +ATOM 12107 H2S POPC 39 36.651 -10.445 18.075 1.00 1.00 MEMB H +ATOM 12108 C3 POPC 39 31.187 -10.862 17.775 1.00 1.00 MEMB C +ATOM 12109 HX POPC 39 30.296 -10.827 18.436 1.00 1.00 MEMB H +ATOM 12110 HY POPC 39 31.263 -11.893 17.351 1.00 1.00 MEMB H +ATOM 12111 O31 POPC 39 31.068 -9.829 16.786 1.00 1.00 MEMB O +ATOM 12112 C31 POPC 39 30.951 -10.227 15.542 1.00 1.00 MEMB C +ATOM 12113 O32 POPC 39 30.961 -11.375 15.136 1.00 1.00 MEMB O +ATOM 12114 C32 POPC 39 30.747 -8.992 14.696 1.00 1.00 MEMB C +ATOM 12115 H2X POPC 39 31.583 -8.279 14.831 1.00 1.00 MEMB H +ATOM 12116 H2Y POPC 39 29.833 -8.504 15.057 1.00 1.00 MEMB H +ATOM 12117 C23 POPC 39 35.646 -9.479 16.281 1.00 1.00 MEMB C +ATOM 12118 H3R POPC 39 36.660 -9.236 15.909 1.00 1.00 MEMB H +ATOM 12119 H3S POPC 39 35.156 -8.696 16.878 1.00 1.00 MEMB H +ATOM 12120 C24 POPC 39 34.759 -9.758 15.056 1.00 1.00 MEMB C +ATOM 12121 H4R POPC 39 33.746 -10.171 15.253 1.00 1.00 MEMB H +ATOM 12122 H4S POPC 39 35.472 -10.418 14.544 1.00 1.00 MEMB H +ATOM 12123 C25 POPC 39 34.440 -8.811 13.924 1.00 1.00 MEMB C +ATOM 12124 H5R POPC 39 33.851 -7.957 14.300 1.00 1.00 MEMB H +ATOM 12125 H5S POPC 39 33.767 -9.358 13.205 1.00 1.00 MEMB H +ATOM 12126 C26 POPC 39 35.677 -8.419 13.142 1.00 1.00 MEMB C +ATOM 12127 H6R POPC 39 36.211 -9.309 12.736 1.00 1.00 MEMB H +ATOM 12128 H6S POPC 39 36.352 -7.890 13.843 1.00 1.00 MEMB H +ATOM 12129 C27 POPC 39 35.194 -7.507 12.029 1.00 1.00 MEMB C +ATOM 12130 H7R POPC 39 34.607 -6.720 12.560 1.00 1.00 MEMB H +ATOM 12131 H7S POPC 39 34.505 -8.074 11.363 1.00 1.00 MEMB H +ATOM 12132 C28 POPC 39 36.267 -6.869 11.158 1.00 1.00 MEMB C +ATOM 12133 H8R POPC 39 36.678 -7.643 10.469 1.00 1.00 MEMB H +ATOM 12134 H8S POPC 39 37.097 -6.493 11.795 1.00 1.00 MEMB H +ATOM 12135 C29 POPC 39 35.567 -5.735 10.446 1.00 1.00 MEMB C +ATOM 12136 H91 POPC 39 35.278 -4.906 11.107 1.00 1.00 MEMB H +ATOM 12137 C210 POPC 39 35.212 -5.665 9.152 1.00 1.00 MEMB C +ATOM 12138 H101 POPC 39 34.703 -4.759 8.791 1.00 1.00 MEMB H +ATOM 12139 C211 POPC 39 35.445 -6.726 8.111 1.00 1.00 MEMB C +ATOM 12140 H11R POPC 39 34.820 -6.535 7.209 1.00 1.00 MEMB H +ATOM 12141 H11S POPC 39 35.171 -7.737 8.486 1.00 1.00 MEMB H +ATOM 12142 C212 POPC 39 36.925 -6.748 7.709 1.00 1.00 MEMB C +ATOM 12143 H12R POPC 39 37.547 -6.999 8.596 1.00 1.00 MEMB H +ATOM 12144 H12S POPC 39 37.247 -5.751 7.330 1.00 1.00 MEMB H +ATOM 12145 C213 POPC 39 37.208 -7.794 6.642 1.00 1.00 MEMB C +ATOM 12146 H13R POPC 39 36.571 -8.693 6.797 1.00 1.00 MEMB H +ATOM 12147 H13S POPC 39 38.269 -8.125 6.729 1.00 1.00 MEMB H +ATOM 12148 C214 POPC 39 37.011 -7.232 5.239 1.00 1.00 MEMB C +ATOM 12149 H14R POPC 39 37.633 -6.315 5.117 1.00 1.00 MEMB H +ATOM 12150 H14S POPC 39 35.953 -6.917 5.079 1.00 1.00 MEMB H +ATOM 12151 C215 POPC 39 37.453 -8.300 4.244 1.00 1.00 MEMB C +ATOM 12152 H15R POPC 39 36.610 -9.010 4.101 1.00 1.00 MEMB H +ATOM 12153 H15S POPC 39 38.318 -8.869 4.637 1.00 1.00 MEMB H +ATOM 12154 C216 POPC 39 37.966 -7.738 2.935 1.00 1.00 MEMB C +ATOM 12155 H16R POPC 39 38.642 -6.868 3.110 1.00 1.00 MEMB H +ATOM 12156 H16S POPC 39 37.079 -7.186 2.558 1.00 1.00 MEMB H +ATOM 12157 C217 POPC 39 38.801 -8.809 2.076 1.00 1.00 MEMB C +ATOM 12158 H17R POPC 39 39.520 -9.252 2.772 1.00 1.00 MEMB H +ATOM 12159 H17S POPC 39 39.362 -8.131 1.394 1.00 1.00 MEMB H +ATOM 12160 C218 POPC 39 38.333 -10.131 1.306 1.00 1.00 MEMB C +ATOM 12161 H18R POPC 39 37.656 -10.729 1.934 1.00 1.00 MEMB H +ATOM 12162 H18S POPC 39 38.655 -10.365 0.266 1.00 1.00 MEMB H +ATOM 12163 H18T POPC 39 37.597 -10.034 0.519 1.00 1.00 MEMB H +ATOM 12164 C33 POPC 39 30.563 -9.312 13.213 1.00 1.00 MEMB C +ATOM 12165 H3X POPC 39 29.539 -9.700 13.050 1.00 1.00 MEMB H +ATOM 12166 H3Y POPC 39 31.283 -10.088 12.876 1.00 1.00 MEMB H +ATOM 12167 C34 POPC 39 30.789 -8.038 12.417 1.00 1.00 MEMB C +ATOM 12168 H4X POPC 39 31.696 -7.494 12.718 1.00 1.00 MEMB H +ATOM 12169 H4Y POPC 39 30.034 -7.340 12.681 1.00 1.00 MEMB H +ATOM 12170 C35 POPC 39 30.722 -8.204 10.923 1.00 1.00 MEMB C +ATOM 12171 H5X POPC 39 30.528 -7.229 10.421 1.00 1.00 MEMB H +ATOM 12172 H5Y POPC 39 29.881 -8.875 10.667 1.00 1.00 MEMB H +ATOM 12173 C36 POPC 39 32.043 -8.754 10.483 1.00 1.00 MEMB C +ATOM 12174 H6X POPC 39 32.488 -9.410 11.269 1.00 1.00 MEMB H +ATOM 12175 H6Y POPC 39 32.753 -7.932 10.245 1.00 1.00 MEMB H +ATOM 12176 C37 POPC 39 31.898 -9.607 9.275 1.00 1.00 MEMB C +ATOM 12177 H7X POPC 39 31.575 -8.957 8.460 1.00 1.00 MEMB H +ATOM 12178 H7Y POPC 39 31.108 -10.371 9.457 1.00 1.00 MEMB H +ATOM 12179 C38 POPC 39 33.248 -10.238 9.054 1.00 1.00 MEMB C +ATOM 12180 H8X POPC 39 33.318 -10.955 9.907 1.00 1.00 MEMB H +ATOM 12181 H8Y POPC 39 34.124 -9.570 9.052 1.00 1.00 MEMB H +ATOM 12182 C39 POPC 39 33.316 -11.035 7.814 1.00 1.00 MEMB C +ATOM 12183 H9X POPC 39 32.308 -11.471 7.783 1.00 1.00 MEMB H +ATOM 12184 H9Y POPC 39 34.203 -11.700 7.914 1.00 1.00 MEMB H +ATOM 12185 C310 POPC 39 33.467 -10.446 6.471 1.00 1.00 MEMB C +ATOM 12186 H10X POPC 39 33.706 -11.235 5.717 1.00 1.00 MEMB H +ATOM 12187 H10Y POPC 39 34.396 -9.842 6.549 1.00 1.00 MEMB H +ATOM 12188 C311 POPC 39 32.212 -9.709 6.003 1.00 1.00 MEMB C +ATOM 12189 H11X POPC 39 31.622 -9.105 6.675 1.00 1.00 MEMB H +ATOM 12190 H11Y POPC 39 31.511 -10.395 5.442 1.00 1.00 MEMB H +ATOM 12191 C312 POPC 39 32.896 -8.642 5.210 1.00 1.00 MEMB C +ATOM 12192 H12X POPC 39 33.044 -9.496 4.486 1.00 1.00 MEMB H +ATOM 12193 H12Y POPC 39 33.907 -8.378 5.500 1.00 1.00 MEMB H +ATOM 12194 C313 POPC 39 32.228 -7.296 4.661 1.00 1.00 MEMB C +ATOM 12195 H13X POPC 39 31.267 -7.005 5.127 1.00 1.00 MEMB H +ATOM 12196 H13Y POPC 39 31.622 -8.030 4.185 1.00 1.00 MEMB H +ATOM 12197 C314 POPC 39 32.974 -6.125 3.598 1.00 1.00 MEMB C +ATOM 12198 H14X POPC 39 33.730 -5.640 4.206 1.00 1.00 MEMB H +ATOM 12199 H14Y POPC 39 32.087 -5.452 3.521 1.00 1.00 MEMB H +ATOM 12200 C315 POPC 39 33.684 -6.141 1.993 1.00 1.00 MEMB C +ATOM 12201 H15X POPC 39 33.295 -6.766 1.184 1.00 1.00 MEMB H +ATOM 12202 H15Y POPC 39 34.552 -6.743 1.719 1.00 1.00 MEMB H +ATOM 12203 C316 POPC 39 33.682 -5.094 0.906 1.00 1.00 MEMB C +ATOM 12204 H16X POPC 39 34.539 -4.515 1.286 1.00 1.00 MEMB H +ATOM 12205 H16Y POPC 39 32.649 -4.694 0.859 1.00 1.00 MEMB H +ATOM 12206 H16Z POPC 39 33.941 -5.575 -0.104 1.00 1.00 MEMB H +ATOM 12207 N POPC 40 -32.326 22.056 19.215 1.00 1.00 MEMB N +ATOM 12208 C12 POPC 40 -32.889 22.960 18.129 1.00 1.00 MEMB C +ATOM 12209 H12A POPC 40 -33.950 22.758 18.007 1.00 1.00 MEMB H +ATOM 12210 H12B POPC 40 -32.393 22.710 17.200 1.00 1.00 MEMB H +ATOM 12211 C13 POPC 40 -33.016 22.298 20.538 1.00 1.00 MEMB C +ATOM 12212 H13A POPC 40 -32.611 21.687 21.334 1.00 1.00 MEMB H +ATOM 12213 H13B POPC 40 -32.905 23.348 20.822 1.00 1.00 MEMB H +ATOM 12214 H13C POPC 40 -34.086 22.135 20.476 1.00 1.00 MEMB H +ATOM 12215 C14 POPC 40 -32.527 20.647 18.770 1.00 1.00 MEMB C +ATOM 12216 H14A POPC 40 -33.590 20.389 18.727 1.00 1.00 MEMB H +ATOM 12217 H14B POPC 40 -32.128 20.525 17.773 1.00 1.00 MEMB H +ATOM 12218 H14C POPC 40 -32.058 19.938 19.435 1.00 1.00 MEMB H +ATOM 12219 C15 POPC 40 -30.882 22.370 19.399 1.00 1.00 MEMB C +ATOM 12220 H15A POPC 40 -30.402 22.542 18.443 1.00 1.00 MEMB H +ATOM 12221 H15B POPC 40 -30.395 21.597 19.967 1.00 1.00 MEMB H +ATOM 12222 H15C POPC 40 -30.806 23.288 19.987 1.00 1.00 MEMB H +ATOM 12223 C11 POPC 40 -32.774 24.485 18.285 1.00 1.00 MEMB C +ATOM 12224 H11A POPC 40 -33.017 24.933 17.284 1.00 1.00 MEMB H +ATOM 12225 H11B POPC 40 -31.731 24.786 18.514 1.00 1.00 MEMB H +ATOM 12226 P POPC 40 -34.885 25.835 18.947 1.00 1.00 MEMB P +ATOM 12227 O13 POPC 40 -34.443 26.979 18.135 1.00 1.00 MEMB O +ATOM 12228 O14 POPC 40 -35.716 26.099 20.146 1.00 1.00 MEMB O +ATOM 12229 O12 POPC 40 -33.640 24.931 19.327 1.00 1.00 MEMB O +ATOM 12230 O11 POPC 40 -35.688 24.863 18.013 1.00 1.00 MEMB O +ATOM 12231 C1 POPC 40 -36.549 23.896 18.613 1.00 1.00 MEMB C +ATOM 12232 HA POPC 40 -37.288 24.380 19.300 1.00 1.00 MEMB H +ATOM 12233 HB POPC 40 -35.967 23.150 19.198 1.00 1.00 MEMB H +ATOM 12234 C2 POPC 40 -37.376 23.202 17.512 1.00 1.00 MEMB C +ATOM 12235 HS POPC 40 -37.877 22.306 17.947 1.00 1.00 MEMB H +ATOM 12236 O21 POPC 40 -36.580 22.852 16.374 1.00 1.00 MEMB O +ATOM 12237 C21 POPC 40 -35.765 21.837 16.521 1.00 1.00 MEMB C +ATOM 12238 O22 POPC 40 -35.697 21.099 17.492 1.00 1.00 MEMB O +ATOM 12239 C22 POPC 40 -34.873 21.745 15.280 1.00 1.00 MEMB C +ATOM 12240 H2R POPC 40 -33.832 21.936 15.600 1.00 1.00 MEMB H +ATOM 12241 H2S POPC 40 -35.144 22.558 14.572 1.00 1.00 MEMB H +ATOM 12242 C3 POPC 40 -38.466 24.187 17.021 1.00 1.00 MEMB C +ATOM 12243 HX POPC 40 -39.171 24.337 17.866 1.00 1.00 MEMB H +ATOM 12244 HY POPC 40 -39.041 23.728 16.188 1.00 1.00 MEMB H +ATOM 12245 O31 POPC 40 -37.914 25.480 16.698 1.00 1.00 MEMB O +ATOM 12246 C31 POPC 40 -37.593 25.716 15.438 1.00 1.00 MEMB C +ATOM 12247 O32 POPC 40 -37.881 25.009 14.493 1.00 1.00 MEMB O +ATOM 12248 C32 POPC 40 -36.920 27.095 15.382 1.00 1.00 MEMB C +ATOM 12249 H2X POPC 40 -36.268 27.156 16.278 1.00 1.00 MEMB H +ATOM 12250 H2Y POPC 40 -37.669 27.900 15.452 1.00 1.00 MEMB H +ATOM 12251 C23 POPC 40 -34.939 20.370 14.573 1.00 1.00 MEMB C +ATOM 12252 H3R POPC 40 -34.599 19.562 15.257 1.00 1.00 MEMB H +ATOM 12253 H3S POPC 40 -34.226 20.404 13.716 1.00 1.00 MEMB H +ATOM 12254 C24 POPC 40 -36.325 20.004 14.017 1.00 1.00 MEMB C +ATOM 12255 H4R POPC 40 -37.032 19.827 14.860 1.00 1.00 MEMB H +ATOM 12256 H4S POPC 40 -36.240 19.034 13.475 1.00 1.00 MEMB H +ATOM 12257 C25 POPC 40 -36.931 21.085 13.101 1.00 1.00 MEMB C +ATOM 12258 H5R POPC 40 -37.022 22.023 13.697 1.00 1.00 MEMB H +ATOM 12259 H5S POPC 40 -37.964 20.796 12.811 1.00 1.00 MEMB H +ATOM 12260 C26 POPC 40 -36.113 21.439 11.838 1.00 1.00 MEMB C +ATOM 12261 H6R POPC 40 -35.122 21.814 12.168 1.00 1.00 MEMB H +ATOM 12262 H6S POPC 40 -36.633 22.282 11.331 1.00 1.00 MEMB H +ATOM 12263 C27 POPC 40 -35.893 20.280 10.845 1.00 1.00 MEMB C +ATOM 12264 H7R POPC 40 -36.882 19.913 10.489 1.00 1.00 MEMB H +ATOM 12265 H7S POPC 40 -35.413 19.437 11.388 1.00 1.00 MEMB H +ATOM 12266 C28 POPC 40 -34.987 20.599 9.624 1.00 1.00 MEMB C +ATOM 12267 H8R POPC 40 -35.463 21.354 8.960 1.00 1.00 MEMB H +ATOM 12268 H8S POPC 40 -34.915 19.658 9.032 1.00 1.00 MEMB H +ATOM 12269 C29 POPC 40 -33.587 21.017 10.003 1.00 1.00 MEMB C +ATOM 12270 H91 POPC 40 -33.334 20.903 11.069 1.00 1.00 MEMB H +ATOM 12271 C210 POPC 40 -32.652 21.500 9.165 1.00 1.00 MEMB C +ATOM 12272 H101 POPC 40 -31.678 21.804 9.578 1.00 1.00 MEMB H +ATOM 12273 C211 POPC 40 -32.805 21.727 7.682 1.00 1.00 MEMB C +ATOM 12274 H11R POPC 40 -32.281 22.674 7.422 1.00 1.00 MEMB H +ATOM 12275 H11S POPC 40 -33.869 21.888 7.398 1.00 1.00 MEMB H +ATOM 12276 C212 POPC 40 -32.219 20.622 6.777 1.00 1.00 MEMB C +ATOM 12277 H12R POPC 40 -32.807 19.681 6.864 1.00 1.00 MEMB H +ATOM 12278 H12S POPC 40 -31.174 20.391 7.079 1.00 1.00 MEMB H +ATOM 12279 C213 POPC 40 -32.175 21.100 5.324 1.00 1.00 MEMB C +ATOM 12280 H13R POPC 40 -31.948 22.192 5.318 1.00 1.00 MEMB H +ATOM 12281 H13S POPC 40 -33.174 20.972 4.854 1.00 1.00 MEMB H +ATOM 12282 C214 POPC 40 -31.074 20.466 4.480 1.00 1.00 MEMB C +ATOM 12283 H14R POPC 40 -31.295 19.394 4.269 1.00 1.00 MEMB H +ATOM 12284 H14S POPC 40 -30.100 20.514 5.016 1.00 1.00 MEMB H +ATOM 12285 C215 POPC 40 -30.888 21.252 3.187 1.00 1.00 MEMB C +ATOM 12286 H15R POPC 40 -30.207 20.612 2.575 1.00 1.00 MEMB H +ATOM 12287 H15S POPC 40 -30.332 22.197 3.364 1.00 1.00 MEMB H +ATOM 12288 C216 POPC 40 -32.220 21.676 2.526 1.00 1.00 MEMB C +ATOM 12289 H16R POPC 40 -32.113 22.151 1.529 1.00 1.00 MEMB H +ATOM 12290 H16S POPC 40 -32.774 22.456 3.063 1.00 1.00 MEMB H +ATOM 12291 C217 POPC 40 -33.122 20.522 2.248 1.00 1.00 MEMB C +ATOM 12292 H17R POPC 40 -33.564 19.932 3.068 1.00 1.00 MEMB H +ATOM 12293 H17S POPC 40 -32.406 19.793 1.883 1.00 1.00 MEMB H +ATOM 12294 C218 POPC 40 -34.153 20.994 1.240 1.00 1.00 MEMB C +ATOM 12295 H18R POPC 40 -34.734 21.837 1.622 1.00 1.00 MEMB H +ATOM 12296 H18S POPC 40 -34.801 20.121 0.988 1.00 1.00 MEMB H +ATOM 12297 H18T POPC 40 -33.790 21.349 0.253 1.00 1.00 MEMB H +ATOM 12298 C33 POPC 40 -36.098 27.385 14.107 1.00 1.00 MEMB C +ATOM 12299 H3X POPC 40 -35.612 28.374 14.285 1.00 1.00 MEMB H +ATOM 12300 H3Y POPC 40 -36.753 27.491 13.216 1.00 1.00 MEMB H +ATOM 12301 C34 POPC 40 -35.004 26.345 13.840 1.00 1.00 MEMB C +ATOM 12302 H4X POPC 40 -35.422 25.460 13.311 1.00 1.00 MEMB H +ATOM 12303 H4Y POPC 40 -34.615 26.000 14.829 1.00 1.00 MEMB H +ATOM 12304 C35 POPC 40 -33.816 26.903 13.040 1.00 1.00 MEMB C +ATOM 12305 H5X POPC 40 -33.007 26.139 13.014 1.00 1.00 MEMB H +ATOM 12306 H5Y POPC 40 -33.411 27.782 13.596 1.00 1.00 MEMB H +ATOM 12307 C36 POPC 40 -34.111 27.434 11.631 1.00 1.00 MEMB C +ATOM 12308 H6X POPC 40 -33.117 27.753 11.236 1.00 1.00 MEMB H +ATOM 12309 H6Y POPC 40 -34.753 28.339 11.697 1.00 1.00 MEMB H +ATOM 12310 C37 POPC 40 -34.714 26.496 10.575 1.00 1.00 MEMB C +ATOM 12311 H7X POPC 40 -35.819 26.637 10.560 1.00 1.00 MEMB H +ATOM 12312 H7Y POPC 40 -34.514 25.430 10.822 1.00 1.00 MEMB H +ATOM 12313 C38 POPC 40 -34.111 26.877 9.203 1.00 1.00 MEMB C +ATOM 12314 H8X POPC 40 -33.056 26.529 9.151 1.00 1.00 MEMB H +ATOM 12315 H8Y POPC 40 -34.083 27.991 9.156 1.00 1.00 MEMB H +ATOM 12316 C39 POPC 40 -34.905 26.402 7.980 1.00 1.00 MEMB C +ATOM 12317 H9X POPC 40 -35.554 27.243 7.641 1.00 1.00 MEMB H +ATOM 12318 H9Y POPC 40 -35.565 25.563 8.290 1.00 1.00 MEMB H +ATOM 12319 C310 POPC 40 -34.057 25.944 6.779 1.00 1.00 MEMB C +ATOM 12320 H10X POPC 40 -33.351 25.145 7.098 1.00 1.00 MEMB H +ATOM 12321 H10Y POPC 40 -33.456 26.791 6.378 1.00 1.00 MEMB H +ATOM 12322 C311 POPC 40 -34.942 25.381 5.660 1.00 1.00 MEMB C +ATOM 12323 H11X POPC 40 -35.490 26.215 5.165 1.00 1.00 MEMB H +ATOM 12324 H11Y POPC 40 -35.706 24.708 6.113 1.00 1.00 MEMB H +ATOM 12325 C312 POPC 40 -34.147 24.611 4.598 1.00 1.00 MEMB C +ATOM 12326 H12X POPC 40 -33.982 23.566 4.949 1.00 1.00 MEMB H +ATOM 12327 H12Y POPC 40 -33.144 25.073 4.482 1.00 1.00 MEMB H +ATOM 12328 C313 POPC 40 -34.832 24.653 3.227 1.00 1.00 MEMB C +ATOM 12329 H13X POPC 40 -34.206 24.137 2.464 1.00 1.00 MEMB H +ATOM 12330 H13Y POPC 40 -34.959 25.711 2.909 1.00 1.00 MEMB H +ATOM 12331 C314 POPC 40 -36.210 24.011 3.229 1.00 1.00 MEMB C +ATOM 12332 H14X POPC 40 -36.569 23.998 2.174 1.00 1.00 MEMB H +ATOM 12333 H14Y POPC 40 -36.939 24.625 3.780 1.00 1.00 MEMB H +ATOM 12334 C315 POPC 40 -36.213 22.646 3.913 1.00 1.00 MEMB C +ATOM 12335 H15X POPC 40 -35.986 22.679 4.992 1.00 1.00 MEMB H +ATOM 12336 H15Y POPC 40 -35.455 21.990 3.431 1.00 1.00 MEMB H +ATOM 12337 C316 POPC 40 -37.546 22.000 3.800 1.00 1.00 MEMB C +ATOM 12338 H16X POPC 40 -37.990 22.394 2.861 1.00 1.00 MEMB H +ATOM 12339 H16Y POPC 40 -38.381 22.203 4.438 1.00 1.00 MEMB H +ATOM 12340 H16Z POPC 40 -37.400 20.895 3.811 1.00 1.00 MEMB H +ATOM 12341 N POPC 41 31.494 -24.597 19.826 1.00 1.00 MEMB N +ATOM 12342 C12 POPC 41 32.073 -24.773 18.441 1.00 1.00 MEMB C +ATOM 12343 H12A POPC 41 31.314 -24.530 17.708 1.00 1.00 MEMB H +ATOM 12344 H12B POPC 41 32.352 -25.814 18.266 1.00 1.00 MEMB H +ATOM 12345 C13 POPC 41 30.226 -25.374 19.943 1.00 1.00 MEMB C +ATOM 12346 H13A POPC 41 29.806 -25.220 20.929 1.00 1.00 MEMB H +ATOM 12347 H13B POPC 41 29.508 -25.062 19.199 1.00 1.00 MEMB H +ATOM 12348 H13C POPC 41 30.386 -26.441 19.823 1.00 1.00 MEMB H +ATOM 12349 C14 POPC 41 32.437 -25.053 20.899 1.00 1.00 MEMB C +ATOM 12350 H14A POPC 41 33.330 -24.422 20.928 1.00 1.00 MEMB H +ATOM 12351 H14B POPC 41 31.926 -25.002 21.858 1.00 1.00 MEMB H +ATOM 12352 H14C POPC 41 32.775 -26.071 20.764 1.00 1.00 MEMB H +ATOM 12353 C15 POPC 41 31.207 -23.162 20.108 1.00 1.00 MEMB C +ATOM 12354 H15A POPC 41 30.337 -22.840 19.565 1.00 1.00 MEMB H +ATOM 12355 H15B POPC 41 32.065 -22.569 19.806 1.00 1.00 MEMB H +ATOM 12356 H15C POPC 41 31.077 -23.013 21.175 1.00 1.00 MEMB H +ATOM 12357 C11 POPC 41 33.290 -23.897 18.105 1.00 1.00 MEMB C +ATOM 12358 H11A POPC 41 33.034 -22.836 18.285 1.00 1.00 MEMB H +ATOM 12359 H11B POPC 41 33.482 -23.994 17.005 1.00 1.00 MEMB H +ATOM 12360 P POPC 41 35.420 -25.359 18.520 1.00 1.00 MEMB P +ATOM 12361 O13 POPC 41 35.803 -26.188 19.681 1.00 1.00 MEMB O +ATOM 12362 O14 POPC 41 36.489 -24.910 17.637 1.00 1.00 MEMB O +ATOM 12363 O12 POPC 41 34.427 -24.189 18.919 1.00 1.00 MEMB O +ATOM 12364 O11 POPC 41 34.474 -26.199 17.613 1.00 1.00 MEMB O +ATOM 12365 C1 POPC 41 35.113 -27.298 16.969 1.00 1.00 MEMB C +ATOM 12366 HA POPC 41 34.244 -27.700 16.450 1.00 1.00 MEMB H +ATOM 12367 HB POPC 41 35.541 -27.960 17.736 1.00 1.00 MEMB H +ATOM 12368 C2 POPC 41 36.073 -27.122 15.735 1.00 1.00 MEMB C +ATOM 12369 HS POPC 41 37.054 -26.777 16.143 1.00 1.00 MEMB H +ATOM 12370 O21 POPC 41 35.338 -26.183 15.077 1.00 1.00 MEMB O +ATOM 12371 C21 POPC 41 36.074 -25.749 14.214 1.00 1.00 MEMB C +ATOM 12372 O22 POPC 41 37.254 -25.991 13.943 1.00 1.00 MEMB O +ATOM 12373 C22 POPC 41 35.198 -24.835 13.515 1.00 1.00 MEMB C +ATOM 12374 H2R POPC 41 35.224 -23.941 14.162 1.00 1.00 MEMB H +ATOM 12375 H2S POPC 41 34.170 -25.109 13.435 1.00 1.00 MEMB H +ATOM 12376 C3 POPC 41 36.449 -28.247 14.658 1.00 1.00 MEMB C +ATOM 12377 HX POPC 41 36.991 -28.782 15.395 1.00 1.00 MEMB H +ATOM 12378 HY POPC 41 37.266 -28.178 13.921 1.00 1.00 MEMB H +ATOM 12379 O31 POPC 41 35.284 -28.828 14.055 1.00 1.00 MEMB O +ATOM 12380 C31 POPC 41 34.925 -28.182 12.920 1.00 1.00 MEMB C +ATOM 12381 O32 POPC 41 35.750 -27.871 12.076 1.00 1.00 MEMB O +ATOM 12382 C32 POPC 41 33.381 -27.811 12.888 1.00 1.00 MEMB C +ATOM 12383 H2X POPC 41 32.559 -28.444 13.209 1.00 1.00 MEMB H +ATOM 12384 H2Y POPC 41 33.303 -27.547 13.894 1.00 1.00 MEMB H +ATOM 12385 C23 POPC 41 35.870 -24.809 12.190 1.00 1.00 MEMB C +ATOM 12386 H3R POPC 41 36.507 -25.623 11.795 1.00 1.00 MEMB H +ATOM 12387 H3S POPC 41 36.593 -24.223 12.735 1.00 1.00 MEMB H +ATOM 12388 C24 POPC 41 35.108 -24.108 11.093 1.00 1.00 MEMB C +ATOM 12389 H4R POPC 41 34.552 -23.286 11.662 1.00 1.00 MEMB H +ATOM 12390 H4S POPC 41 34.371 -24.715 10.588 1.00 1.00 MEMB H +ATOM 12391 C25 POPC 41 35.896 -23.614 9.838 1.00 1.00 MEMB C +ATOM 12392 H5R POPC 41 36.105 -23.099 10.695 1.00 1.00 MEMB H +ATOM 12393 H5S POPC 41 35.506 -22.853 9.152 1.00 1.00 MEMB H +ATOM 12394 C26 POPC 41 37.289 -23.711 9.171 1.00 1.00 MEMB C +ATOM 12395 H6R POPC 41 38.238 -24.123 9.558 1.00 1.00 MEMB H +ATOM 12396 H6S POPC 41 37.668 -22.715 8.926 1.00 1.00 MEMB H +ATOM 12397 C27 POPC 41 36.698 -24.436 8.074 1.00 1.00 MEMB C +ATOM 12398 H7R POPC 41 35.801 -23.923 7.642 1.00 1.00 MEMB H +ATOM 12399 H7S POPC 41 36.364 -25.347 8.643 1.00 1.00 MEMB H +ATOM 12400 C28 POPC 41 37.695 -24.821 7.078 1.00 1.00 MEMB C +ATOM 12401 H8R POPC 41 37.074 -25.590 6.581 1.00 1.00 MEMB H +ATOM 12402 H8S POPC 41 38.544 -25.221 7.673 1.00 1.00 MEMB H +ATOM 12403 C29 POPC 41 38.137 -23.736 6.160 1.00 1.00 MEMB C +ATOM 12404 H91 POPC 41 38.575 -22.875 6.609 1.00 1.00 MEMB H +ATOM 12405 C210 POPC 41 38.125 -23.728 4.846 1.00 1.00 MEMB C +ATOM 12406 H101 POPC 41 38.462 -22.851 4.282 1.00 1.00 MEMB H +ATOM 12407 C211 POPC 41 37.640 -24.893 4.103 1.00 1.00 MEMB C +ATOM 12408 H11R POPC 41 37.406 -24.586 3.071 1.00 1.00 MEMB H +ATOM 12409 H11S POPC 41 36.705 -25.299 4.557 1.00 1.00 MEMB H +ATOM 12410 C212 POPC 41 38.823 -25.868 4.212 1.00 1.00 MEMB C +ATOM 12411 H12R POPC 41 38.953 -26.220 5.266 1.00 1.00 MEMB H +ATOM 12412 H12S POPC 41 39.777 -25.433 3.847 1.00 1.00 MEMB H +ATOM 12413 C213 POPC 41 38.541 -27.070 3.364 1.00 1.00 MEMB C +ATOM 12414 H13R POPC 41 37.530 -27.268 3.783 1.00 1.00 MEMB H +ATOM 12415 H13S POPC 41 39.184 -27.937 3.619 1.00 1.00 MEMB H +ATOM 12416 C214 POPC 41 38.624 -26.711 1.855 1.00 1.00 MEMB C +ATOM 12417 H14R POPC 41 39.575 -26.170 1.699 1.00 1.00 MEMB H +ATOM 12418 H14S POPC 41 37.748 -26.069 1.611 1.00 1.00 MEMB H +ATOM 12419 C215 POPC 41 38.684 -27.882 0.862 1.00 1.00 MEMB C +ATOM 12420 H15R POPC 41 37.827 -28.377 1.159 1.00 1.00 MEMB H +ATOM 12421 H15S POPC 41 39.483 -28.621 1.053 1.00 1.00 MEMB H +ATOM 12422 C216 POPC 41 38.131 -27.806 -0.578 1.00 1.00 MEMB C +ATOM 12423 H16R POPC 41 38.158 -28.857 -0.969 1.00 1.00 MEMB H +ATOM 12424 H16S POPC 41 38.844 -27.183 -1.142 1.00 1.00 MEMB H +ATOM 12425 C217 POPC 41 36.668 -27.322 -0.787 1.00 1.00 MEMB C +ATOM 12426 H17R POPC 41 36.378 -26.554 -0.038 1.00 1.00 MEMB H +ATOM 12427 H17S POPC 41 35.915 -28.137 -0.683 1.00 1.00 MEMB H +ATOM 12428 C218 POPC 41 36.484 -26.726 -2.181 1.00 1.00 MEMB C +ATOM 12429 H18R POPC 41 35.415 -26.699 -2.481 1.00 1.00 MEMB H +ATOM 12430 H18S POPC 41 37.054 -27.318 -2.931 1.00 1.00 MEMB H +ATOM 12431 H18T POPC 41 36.875 -25.687 -2.168 1.00 1.00 MEMB H +ATOM 12432 C33 POPC 41 32.638 -27.213 11.681 1.00 1.00 MEMB C +ATOM 12433 H3X POPC 41 31.885 -27.685 11.032 1.00 1.00 MEMB H +ATOM 12434 H3Y POPC 41 33.404 -27.031 10.911 1.00 1.00 MEMB H +ATOM 12435 C34 POPC 41 32.115 -25.922 11.882 1.00 1.00 MEMB C +ATOM 12436 H4X POPC 41 33.106 -25.513 12.075 1.00 1.00 MEMB H +ATOM 12437 H4Y POPC 41 31.430 -25.696 12.715 1.00 1.00 MEMB H +ATOM 12438 C35 POPC 41 31.563 -25.648 10.521 1.00 1.00 MEMB C +ATOM 12439 H5X POPC 41 30.534 -26.059 10.442 1.00 1.00 MEMB H +ATOM 12440 H5Y POPC 41 32.190 -26.026 9.670 1.00 1.00 MEMB H +ATOM 12441 C36 POPC 41 31.520 -24.214 10.515 1.00 1.00 MEMB C +ATOM 12442 H6X POPC 41 32.557 -23.879 10.731 1.00 1.00 MEMB H +ATOM 12443 H6Y POPC 41 30.838 -24.012 11.381 1.00 1.00 MEMB H +ATOM 12444 C37 POPC 41 30.938 -23.771 9.210 1.00 1.00 MEMB C +ATOM 12445 H7X POPC 41 31.240 -22.709 9.204 1.00 1.00 MEMB H +ATOM 12446 H7Y POPC 41 29.837 -23.912 9.335 1.00 1.00 MEMB H +ATOM 12447 C38 POPC 41 31.380 -24.465 7.892 1.00 1.00 MEMB C +ATOM 12448 H8X POPC 41 30.826 -23.903 7.108 1.00 1.00 MEMB H +ATOM 12449 H8Y POPC 41 31.028 -25.521 7.833 1.00 1.00 MEMB H +ATOM 12450 C39 POPC 41 32.899 -24.372 7.617 1.00 1.00 MEMB C +ATOM 12451 H9X POPC 41 33.471 -24.824 8.454 1.00 1.00 MEMB H +ATOM 12452 H9Y POPC 41 33.140 -23.286 7.599 1.00 1.00 MEMB H +ATOM 12453 C310 POPC 41 33.430 -24.987 6.300 1.00 1.00 MEMB C +ATOM 12454 H10X POPC 41 34.518 -24.762 6.205 1.00 1.00 MEMB H +ATOM 12455 H10Y POPC 41 32.941 -24.463 5.453 1.00 1.00 MEMB H +ATOM 12456 C311 POPC 41 33.306 -26.521 6.210 1.00 1.00 MEMB C +ATOM 12457 H11X POPC 41 32.260 -26.829 6.422 1.00 1.00 MEMB H +ATOM 12458 H11Y POPC 41 33.960 -26.975 6.991 1.00 1.00 MEMB H +ATOM 12459 C312 POPC 41 33.748 -27.121 4.868 1.00 1.00 MEMB C +ATOM 12460 H12X POPC 41 33.560 -28.220 4.876 1.00 1.00 MEMB H +ATOM 12461 H12Y POPC 41 34.843 -26.975 4.736 1.00 1.00 MEMB H +ATOM 12462 C313 POPC 41 33.033 -26.525 3.662 1.00 1.00 MEMB C +ATOM 12463 H13X POPC 41 33.273 -25.444 3.543 1.00 1.00 MEMB H +ATOM 12464 H13Y POPC 41 31.935 -26.606 3.820 1.00 1.00 MEMB H +ATOM 12465 C314 POPC 41 33.468 -27.208 2.371 1.00 1.00 MEMB C +ATOM 12466 H14X POPC 41 33.172 -28.285 2.399 1.00 1.00 MEMB H +ATOM 12467 H14Y POPC 41 34.564 -27.153 2.249 1.00 1.00 MEMB H +ATOM 12468 C315 POPC 41 32.895 -26.471 1.186 1.00 1.00 MEMB C +ATOM 12469 H15X POPC 41 33.139 -27.068 0.265 1.00 1.00 MEMB H +ATOM 12470 H15Y POPC 41 33.325 -25.463 1.045 1.00 1.00 MEMB H +ATOM 12471 C316 POPC 41 31.404 -26.302 1.381 1.00 1.00 MEMB C +ATOM 12472 H16X POPC 41 31.033 -25.964 0.387 1.00 1.00 MEMB H +ATOM 12473 H16Y POPC 41 30.934 -25.623 2.085 1.00 1.00 MEMB H +ATOM 12474 H16Z POPC 41 31.064 -27.344 1.639 1.00 1.00 MEMB H +ATOM 12475 N POPC 42 21.196 37.300 18.466 1.00 1.00 MEMB N +ATOM 12476 C12 POPC 42 20.001 37.045 19.225 1.00 1.00 MEMB C +ATOM 12477 H12A POPC 42 19.193 37.205 18.545 1.00 1.00 MEMB H +ATOM 12478 H12B POPC 42 20.082 37.785 20.012 1.00 1.00 MEMB H +ATOM 12479 C13 POPC 42 21.132 36.274 17.301 1.00 1.00 MEMB C +ATOM 12480 H13A POPC 42 21.975 36.306 16.621 1.00 1.00 MEMB H +ATOM 12481 H13B POPC 42 21.244 35.235 17.632 1.00 1.00 MEMB H +ATOM 12482 H13C POPC 42 20.320 36.406 16.608 1.00 1.00 MEMB H +ATOM 12483 C14 POPC 42 21.236 38.721 17.928 1.00 1.00 MEMB C +ATOM 12484 H14A POPC 42 22.062 38.797 17.215 1.00 1.00 MEMB H +ATOM 12485 H14B POPC 42 20.425 39.018 17.283 1.00 1.00 MEMB H +ATOM 12486 H14C POPC 42 21.506 39.479 18.661 1.00 1.00 MEMB H +ATOM 12487 C15 POPC 42 22.175 37.081 19.619 1.00 1.00 MEMB C +ATOM 12488 H15A POPC 42 22.304 36.033 19.893 1.00 1.00 MEMB H +ATOM 12489 H15B POPC 42 22.419 37.884 20.319 1.00 1.00 MEMB H +ATOM 12490 H15C POPC 42 23.163 37.209 19.239 1.00 1.00 MEMB H +ATOM 12491 C11 POPC 42 19.958 35.622 19.873 1.00 1.00 MEMB C +ATOM 12492 H11A POPC 42 18.887 35.488 20.100 1.00 1.00 MEMB H +ATOM 12493 H11B POPC 42 20.541 35.637 20.827 1.00 1.00 MEMB H +ATOM 12494 P POPC 42 20.405 33.084 19.719 1.00 1.00 MEMB P +ATOM 12495 O13 POPC 42 19.011 32.653 19.949 1.00 1.00 MEMB O +ATOM 12496 O14 POPC 42 21.266 33.121 20.921 1.00 1.00 MEMB O +ATOM 12497 O12 POPC 42 20.402 34.519 19.061 1.00 1.00 MEMB O +ATOM 12498 O11 POPC 42 21.078 32.152 18.634 1.00 1.00 MEMB O +ATOM 12499 C1 POPC 42 20.545 31.980 17.335 1.00 1.00 MEMB C +ATOM 12500 HA POPC 42 20.158 32.937 16.903 1.00 1.00 MEMB H +ATOM 12501 HB POPC 42 19.713 31.250 17.388 1.00 1.00 MEMB H +ATOM 12502 C2 POPC 42 21.589 31.360 16.376 1.00 1.00 MEMB C +ATOM 12503 HS POPC 42 22.014 30.445 16.830 1.00 1.00 MEMB H +ATOM 12504 O21 POPC 42 22.636 32.243 16.224 1.00 1.00 MEMB O +ATOM 12505 C21 POPC 42 23.484 32.059 15.253 1.00 1.00 MEMB C +ATOM 12506 O22 POPC 42 23.864 31.057 14.698 1.00 1.00 MEMB O +ATOM 12507 C22 POPC 42 24.126 33.339 15.136 1.00 1.00 MEMB C +ATOM 12508 H2R POPC 42 25.189 33.167 15.287 1.00 1.00 MEMB H +ATOM 12509 H2S POPC 42 24.170 33.515 16.254 1.00 1.00 MEMB H +ATOM 12510 C3 POPC 42 20.974 31.113 14.995 1.00 1.00 MEMB C +ATOM 12511 HX POPC 42 20.217 30.325 15.169 1.00 1.00 MEMB H +ATOM 12512 HY POPC 42 21.716 30.723 14.268 1.00 1.00 MEMB H +ATOM 12513 O31 POPC 42 20.426 32.347 14.482 1.00 1.00 MEMB O +ATOM 12514 C31 POPC 42 19.757 32.135 13.366 1.00 1.00 MEMB C +ATOM 12515 O32 POPC 42 19.489 31.046 12.892 1.00 1.00 MEMB O +ATOM 12516 C32 POPC 42 19.481 33.447 12.664 1.00 1.00 MEMB C +ATOM 12517 H2X POPC 42 19.244 34.224 13.417 1.00 1.00 MEMB H +ATOM 12518 H2Y POPC 42 18.608 33.288 11.998 1.00 1.00 MEMB H +ATOM 12519 C23 POPC 42 23.586 34.516 13.988 1.00 1.00 MEMB C +ATOM 12520 H3R POPC 42 22.543 34.755 14.205 1.00 1.00 MEMB H +ATOM 12521 H3S POPC 42 23.656 33.892 13.096 1.00 1.00 MEMB H +ATOM 12522 C24 POPC 42 24.155 36.133 13.761 1.00 1.00 MEMB C +ATOM 12523 H4R POPC 42 25.223 36.303 13.638 1.00 1.00 MEMB H +ATOM 12524 H4S POPC 42 24.242 36.864 14.568 1.00 1.00 MEMB H +ATOM 12525 C25 POPC 42 24.202 36.990 12.592 1.00 1.00 MEMB C +ATOM 12526 H5R POPC 42 25.221 37.540 12.410 1.00 1.00 MEMB H +ATOM 12527 H5S POPC 42 23.382 37.628 12.885 1.00 1.00 MEMB H +ATOM 12528 C26 POPC 42 24.057 36.229 11.416 1.00 1.00 MEMB C +ATOM 12529 H6R POPC 42 23.304 35.450 11.482 1.00 1.00 MEMB H +ATOM 12530 H6S POPC 42 25.022 35.799 11.615 1.00 1.00 MEMB H +ATOM 12531 C27 POPC 42 24.236 37.145 10.261 1.00 1.00 MEMB C +ATOM 12532 H7R POPC 42 25.320 37.447 10.254 1.00 1.00 MEMB H +ATOM 12533 H7S POPC 42 23.551 37.865 10.682 1.00 1.00 MEMB H +ATOM 12534 C28 POPC 42 23.889 36.675 8.868 1.00 1.00 MEMB C +ATOM 12535 H8R POPC 42 23.090 35.932 8.912 1.00 1.00 MEMB H +ATOM 12536 H8S POPC 42 24.769 36.156 8.793 1.00 1.00 MEMB H +ATOM 12537 C29 POPC 42 24.267 37.254 7.544 1.00 1.00 MEMB C +ATOM 12538 H91 POPC 42 25.307 37.549 7.341 1.00 1.00 MEMB H +ATOM 12539 C210 POPC 42 23.423 37.853 6.794 1.00 1.00 MEMB C +ATOM 12540 H101 POPC 42 23.800 38.616 6.134 1.00 1.00 MEMB H +ATOM 12541 C211 POPC 42 22.033 37.990 7.212 1.00 1.00 MEMB C +ATOM 12542 H11R POPC 42 21.724 39.022 6.987 1.00 1.00 MEMB H +ATOM 12543 H11S POPC 42 21.874 37.823 8.301 1.00 1.00 MEMB H +ATOM 12544 C212 POPC 42 21.399 36.876 6.414 1.00 1.00 MEMB C +ATOM 12545 H12R POPC 42 20.413 36.712 6.889 1.00 1.00 MEMB H +ATOM 12546 H12S POPC 42 21.966 35.913 6.494 1.00 1.00 MEMB H +ATOM 12547 C213 POPC 42 21.154 37.203 4.949 1.00 1.00 MEMB C +ATOM 12548 H13R POPC 42 20.448 38.050 4.855 1.00 1.00 MEMB H +ATOM 12549 H13S POPC 42 20.694 36.299 4.489 1.00 1.00 MEMB H +ATOM 12550 C214 POPC 42 22.331 37.534 4.067 1.00 1.00 MEMB C +ATOM 12551 H14R POPC 42 23.205 36.865 4.282 1.00 1.00 MEMB H +ATOM 12552 H14S POPC 42 22.701 38.573 4.223 1.00 1.00 MEMB H +ATOM 12553 C215 POPC 42 21.796 37.311 2.653 1.00 1.00 MEMB C +ATOM 12554 H15R POPC 42 21.070 38.082 2.330 1.00 1.00 MEMB H +ATOM 12555 H15S POPC 42 21.440 36.265 2.530 1.00 1.00 MEMB H +ATOM 12556 C216 POPC 42 22.950 37.383 1.784 1.00 1.00 MEMB C +ATOM 12557 H16R POPC 42 23.661 36.917 2.376 1.00 1.00 MEMB H +ATOM 12558 H16S POPC 42 23.484 38.263 2.069 1.00 1.00 MEMB H +ATOM 12559 C217 POPC 42 22.832 37.132 0.278 1.00 1.00 MEMB C +ATOM 12560 H17R POPC 42 23.856 37.229 -0.121 1.00 1.00 MEMB H +ATOM 12561 H17S POPC 42 22.139 37.857 -0.230 1.00 1.00 MEMB H +ATOM 12562 C218 POPC 42 22.497 35.799 -0.200 1.00 1.00 MEMB C +ATOM 12563 H18R POPC 42 23.165 35.029 0.202 1.00 1.00 MEMB H +ATOM 12564 H18S POPC 42 22.551 35.853 -1.303 1.00 1.00 MEMB H +ATOM 12565 H18T POPC 42 21.514 35.688 0.200 1.00 1.00 MEMB H +ATOM 12566 C33 POPC 42 20.754 33.791 11.869 1.00 1.00 MEMB C +ATOM 12567 H3X POPC 42 21.077 32.918 11.259 1.00 1.00 MEMB H +ATOM 12568 H3Y POPC 42 21.564 33.965 12.604 1.00 1.00 MEMB H +ATOM 12569 C34 POPC 42 20.674 35.045 10.991 1.00 1.00 MEMB C +ATOM 12570 H4X POPC 42 21.679 35.219 10.557 1.00 1.00 MEMB H +ATOM 12571 H4Y POPC 42 20.460 35.919 11.644 1.00 1.00 MEMB H +ATOM 12572 C35 POPC 42 19.720 34.962 9.790 1.00 1.00 MEMB C +ATOM 12573 H5X POPC 42 19.810 35.896 9.185 1.00 1.00 MEMB H +ATOM 12574 H5Y POPC 42 18.671 34.896 10.147 1.00 1.00 MEMB H +ATOM 12575 C36 POPC 42 20.007 33.775 8.853 1.00 1.00 MEMB C +ATOM 12576 H6X POPC 42 19.393 33.902 7.935 1.00 1.00 MEMB H +ATOM 12577 H6Y POPC 42 19.689 32.832 9.349 1.00 1.00 MEMB H +ATOM 12578 C37 POPC 42 21.491 33.623 8.497 1.00 1.00 MEMB C +ATOM 12579 H7X POPC 42 22.037 33.264 9.399 1.00 1.00 MEMB H +ATOM 12580 H7Y POPC 42 21.923 34.599 8.215 1.00 1.00 MEMB H +ATOM 12581 C38 POPC 42 21.785 32.650 7.355 1.00 1.00 MEMB C +ATOM 12582 H8X POPC 42 21.474 31.634 7.682 1.00 1.00 MEMB H +ATOM 12583 H8Y POPC 42 22.894 32.656 7.226 1.00 1.00 MEMB H +ATOM 12584 C39 POPC 42 21.123 33.014 6.014 1.00 1.00 MEMB C +ATOM 12585 H9X POPC 42 21.073 34.121 5.938 1.00 1.00 MEMB H +ATOM 12586 H9Y POPC 42 20.076 32.640 5.996 1.00 1.00 MEMB H +ATOM 12587 C310 POPC 42 21.865 32.523 4.760 1.00 1.00 MEMB C +ATOM 12588 H10X POPC 42 21.961 31.426 4.739 1.00 1.00 MEMB H +ATOM 12589 H10Y POPC 42 22.909 32.898 4.755 1.00 1.00 MEMB H +ATOM 12590 C311 POPC 42 21.133 32.932 3.475 1.00 1.00 MEMB C +ATOM 12591 H11X POPC 42 21.127 34.040 3.408 1.00 1.00 MEMB H +ATOM 12592 H11Y POPC 42 20.076 32.579 3.529 1.00 1.00 MEMB H +ATOM 12593 C312 POPC 42 21.799 32.323 2.243 1.00 1.00 MEMB C +ATOM 12594 H12X POPC 42 21.787 31.217 2.347 1.00 1.00 MEMB H +ATOM 12595 H12Y POPC 42 22.857 32.636 2.165 1.00 1.00 MEMB H +ATOM 12596 C313 POPC 42 21.121 32.618 0.919 1.00 1.00 MEMB C +ATOM 12597 H13X POPC 42 21.073 33.696 0.691 1.00 1.00 MEMB H +ATOM 12598 H13Y POPC 42 20.055 32.308 1.044 1.00 1.00 MEMB H +ATOM 12599 C314 POPC 42 21.842 31.771 -0.169 1.00 1.00 MEMB C +ATOM 12600 H14X POPC 42 21.583 30.766 0.142 1.00 1.00 MEMB H +ATOM 12601 H14Y POPC 42 22.940 31.884 -0.162 1.00 1.00 MEMB H +ATOM 12602 C315 POPC 42 21.390 31.867 -1.605 1.00 1.00 MEMB C +ATOM 12603 H15X POPC 42 21.738 31.262 -2.454 1.00 1.00 MEMB H +ATOM 12604 H15Y POPC 42 21.964 32.785 -1.845 1.00 1.00 MEMB H +ATOM 12605 C316 POPC 42 19.874 31.931 -1.602 1.00 1.00 MEMB C +ATOM 12606 H16X POPC 42 19.723 32.648 -0.882 1.00 1.00 MEMB H +ATOM 12607 H16Y POPC 42 19.171 31.139 -1.348 1.00 1.00 MEMB H +ATOM 12608 H16Z POPC 42 19.516 32.335 -2.555 1.00 1.00 MEMB H +ATOM 12609 N POPC 43 -41.104 0.364 20.855 1.00 1.00 MEMB N +ATOM 12610 C12 POPC 43 -40.994 1.672 20.100 1.00 1.00 MEMB C +ATOM 12611 H12A POPC 43 -40.390 2.335 20.694 1.00 1.00 MEMB H +ATOM 12612 H12B POPC 43 -41.990 2.095 20.063 1.00 1.00 MEMB H +ATOM 12613 C13 POPC 43 -41.802 0.655 22.133 1.00 1.00 MEMB C +ATOM 12614 H13A POPC 43 -42.837 0.894 21.946 1.00 1.00 MEMB H +ATOM 12615 H13B POPC 43 -41.676 -0.181 22.817 1.00 1.00 MEMB H +ATOM 12616 H13C POPC 43 -41.331 1.510 22.611 1.00 1.00 MEMB H +ATOM 12617 C14 POPC 43 -41.866 -0.647 20.070 1.00 1.00 MEMB C +ATOM 12618 H14A POPC 43 -42.883 -0.345 19.927 1.00 1.00 MEMB H +ATOM 12619 H14B POPC 43 -41.410 -0.778 19.082 1.00 1.00 MEMB H +ATOM 12620 H14C POPC 43 -41.843 -1.627 20.532 1.00 1.00 MEMB H +ATOM 12621 C15 POPC 43 -39.755 -0.161 21.149 1.00 1.00 MEMB C +ATOM 12622 H15A POPC 43 -39.107 -0.165 20.275 1.00 1.00 MEMB H +ATOM 12623 H15B POPC 43 -39.819 -1.157 21.566 1.00 1.00 MEMB H +ATOM 12624 H15C POPC 43 -39.240 0.435 21.907 1.00 1.00 MEMB H +ATOM 12625 C11 POPC 43 -40.431 1.785 18.665 1.00 1.00 MEMB C +ATOM 12626 H11A POPC 43 -40.226 2.870 18.520 1.00 1.00 MEMB H +ATOM 12627 H11B POPC 43 -41.256 1.515 17.964 1.00 1.00 MEMB H +ATOM 12628 P POPC 43 -39.162 0.076 17.205 1.00 1.00 MEMB P +ATOM 12629 O13 POPC 43 -40.281 -0.886 17.353 1.00 1.00 MEMB O +ATOM 12630 O14 POPC 43 -37.779 -0.461 17.105 1.00 1.00 MEMB O +ATOM 12631 O12 POPC 43 -39.212 1.068 18.451 1.00 1.00 MEMB O +ATOM 12632 O11 POPC 43 -39.434 1.078 16.011 1.00 1.00 MEMB O +ATOM 12633 C1 POPC 43 -38.505 2.102 15.642 1.00 1.00 MEMB C +ATOM 12634 HA POPC 43 -37.453 1.823 15.820 1.00 1.00 MEMB H +ATOM 12635 HB POPC 43 -38.720 3.003 16.269 1.00 1.00 MEMB H +ATOM 12636 C2 POPC 43 -38.619 2.489 14.110 1.00 1.00 MEMB C +ATOM 12637 HS POPC 43 -38.307 3.557 13.977 1.00 1.00 MEMB H +ATOM 12638 O21 POPC 43 -39.924 2.301 13.583 1.00 1.00 MEMB O +ATOM 12639 C21 POPC 43 -40.675 2.999 14.309 1.00 1.00 MEMB C +ATOM 12640 O22 POPC 43 -40.316 3.946 15.017 1.00 1.00 MEMB O +ATOM 12641 C22 POPC 43 -42.053 2.419 14.122 1.00 1.00 MEMB C +ATOM 12642 H2R POPC 43 -42.057 1.609 13.374 1.00 1.00 MEMB H +ATOM 12643 H2S POPC 43 -42.560 3.229 13.561 1.00 1.00 MEMB H +ATOM 12644 C3 POPC 43 -37.755 1.640 13.187 1.00 1.00 MEMB C +ATOM 12645 HX POPC 43 -37.916 0.587 13.507 1.00 1.00 MEMB H +ATOM 12646 HY POPC 43 -36.699 1.936 13.339 1.00 1.00 MEMB H +ATOM 12647 O31 POPC 43 -38.158 1.731 11.803 1.00 1.00 MEMB O +ATOM 12648 C31 POPC 43 -37.934 2.892 11.219 1.00 1.00 MEMB C +ATOM 12649 O32 POPC 43 -37.439 3.875 11.732 1.00 1.00 MEMB O +ATOM 12650 C32 POPC 43 -38.323 2.774 9.756 1.00 1.00 MEMB C +ATOM 12651 H2X POPC 43 -38.785 3.741 9.456 1.00 1.00 MEMB H +ATOM 12652 H2Y POPC 43 -39.050 1.954 9.605 1.00 1.00 MEMB H +ATOM 12653 C23 POPC 43 -42.594 1.966 15.531 1.00 1.00 MEMB C +ATOM 12654 H3R POPC 43 -42.684 2.885 16.149 1.00 1.00 MEMB H +ATOM 12655 H3S POPC 43 -41.819 1.334 15.998 1.00 1.00 MEMB H +ATOM 12656 C24 POPC 43 -43.895 1.115 15.644 1.00 1.00 MEMB C +ATOM 12657 H4R POPC 43 -44.797 1.679 15.419 1.00 1.00 MEMB H +ATOM 12658 H4S POPC 43 -44.245 0.880 16.665 1.00 1.00 MEMB H +ATOM 12659 C25 POPC 43 -43.883 -0.123 14.781 1.00 1.00 MEMB C +ATOM 12660 H5R POPC 43 -43.664 0.055 13.718 1.00 1.00 MEMB H +ATOM 12661 H5S POPC 43 -44.829 -0.670 14.889 1.00 1.00 MEMB H +ATOM 12662 C26 POPC 43 -42.826 -1.089 15.115 1.00 1.00 MEMB C +ATOM 12663 H6R POPC 43 -43.062 -1.307 16.182 1.00 1.00 MEMB H +ATOM 12664 H6S POPC 43 -41.849 -0.566 15.006 1.00 1.00 MEMB H +ATOM 12665 C27 POPC 43 -42.980 -2.281 14.163 1.00 1.00 MEMB C +ATOM 12666 H7R POPC 43 -43.987 -2.714 14.377 1.00 1.00 MEMB H +ATOM 12667 H7S POPC 43 -42.185 -2.996 14.429 1.00 1.00 MEMB H +ATOM 12668 C28 POPC 43 -42.954 -2.027 12.620 1.00 1.00 MEMB C +ATOM 12669 H8R POPC 43 -43.938 -1.627 12.353 1.00 1.00 MEMB H +ATOM 12670 H8S POPC 43 -42.916 -3.011 12.102 1.00 1.00 MEMB H +ATOM 12671 C29 POPC 43 -41.922 -1.067 12.069 1.00 1.00 MEMB C +ATOM 12672 H91 POPC 43 -41.080 -0.856 12.745 1.00 1.00 MEMB H +ATOM 12673 C210 POPC 43 -42.031 -0.377 10.910 1.00 1.00 MEMB C +ATOM 12674 H101 POPC 43 -41.243 0.337 10.626 1.00 1.00 MEMB H +ATOM 12675 C211 POPC 43 -43.191 -0.436 9.948 1.00 1.00 MEMB C +ATOM 12676 H11R POPC 43 -43.956 0.265 10.330 1.00 1.00 MEMB H +ATOM 12677 H11S POPC 43 -43.663 -1.442 9.914 1.00 1.00 MEMB H +ATOM 12678 C212 POPC 43 -42.906 0.065 8.515 1.00 1.00 MEMB C +ATOM 12679 H12R POPC 43 -42.730 1.163 8.583 1.00 1.00 MEMB H +ATOM 12680 H12S POPC 43 -43.818 -0.100 7.897 1.00 1.00 MEMB H +ATOM 12681 C213 POPC 43 -41.696 -0.561 7.807 1.00 1.00 MEMB C +ATOM 12682 H13R POPC 43 -41.589 -1.628 8.102 1.00 1.00 MEMB H +ATOM 12683 H13S POPC 43 -40.787 -0.027 8.168 1.00 1.00 MEMB H +ATOM 12684 C214 POPC 43 -41.754 -0.475 6.265 1.00 1.00 MEMB C +ATOM 12685 H14R POPC 43 -41.853 0.591 5.962 1.00 1.00 MEMB H +ATOM 12686 H14S POPC 43 -42.649 -1.018 5.893 1.00 1.00 MEMB H +ATOM 12687 C215 POPC 43 -40.471 -1.061 5.650 1.00 1.00 MEMB C +ATOM 12688 H15R POPC 43 -40.271 -2.055 6.102 1.00 1.00 MEMB H +ATOM 12689 H15S POPC 43 -39.651 -0.397 5.981 1.00 1.00 MEMB H +ATOM 12690 C216 POPC 43 -40.379 -1.200 4.117 1.00 1.00 MEMB C +ATOM 12691 H16R POPC 43 -39.348 -1.565 3.895 1.00 1.00 MEMB H +ATOM 12692 H16S POPC 43 -40.504 -0.215 3.614 1.00 1.00 MEMB H +ATOM 12693 C217 POPC 43 -41.370 -2.200 3.512 1.00 1.00 MEMB C +ATOM 12694 H17R POPC 43 -42.367 -1.703 3.501 1.00 1.00 MEMB H +ATOM 12695 H17S POPC 43 -41.431 -3.090 4.180 1.00 1.00 MEMB H +ATOM 12696 C218 POPC 43 -40.999 -2.674 2.099 1.00 1.00 MEMB C +ATOM 12697 H18R POPC 43 -41.029 -1.832 1.375 1.00 1.00 MEMB H +ATOM 12698 H18S POPC 43 -41.704 -3.459 1.750 1.00 1.00 MEMB H +ATOM 12699 H18T POPC 43 -39.974 -3.108 2.092 1.00 1.00 MEMB H +ATOM 12700 C33 POPC 43 -37.091 2.458 8.904 1.00 1.00 MEMB C +ATOM 12701 H3X POPC 43 -36.652 1.460 9.081 1.00 1.00 MEMB H +ATOM 12702 H3Y POPC 43 -36.293 3.177 9.197 1.00 1.00 MEMB H +ATOM 12703 C34 POPC 43 -37.409 2.607 7.424 1.00 1.00 MEMB C +ATOM 12704 H4X POPC 43 -36.426 2.517 6.903 1.00 1.00 MEMB H +ATOM 12705 H4Y POPC 43 -37.883 3.610 7.276 1.00 1.00 MEMB H +ATOM 12706 C35 POPC 43 -38.052 1.521 6.619 1.00 1.00 MEMB C +ATOM 12707 H5X POPC 43 -38.812 1.061 7.271 1.00 1.00 MEMB H +ATOM 12708 H5Y POPC 43 -37.253 0.776 6.370 1.00 1.00 MEMB H +ATOM 12709 C36 POPC 43 -38.662 2.060 5.311 1.00 1.00 MEMB C +ATOM 12710 H6X POPC 43 -39.186 1.215 4.845 1.00 1.00 MEMB H +ATOM 12711 H6Y POPC 43 -37.906 2.265 4.530 1.00 1.00 MEMB H +ATOM 12712 C37 POPC 43 -39.628 3.250 5.531 1.00 1.00 MEMB C +ATOM 12713 H7X POPC 43 -39.119 4.235 5.482 1.00 1.00 MEMB H +ATOM 12714 H7Y POPC 43 -40.066 3.195 6.547 1.00 1.00 MEMB H +ATOM 12715 C38 POPC 43 -40.769 3.309 4.521 1.00 1.00 MEMB C +ATOM 12716 H8X POPC 43 -41.572 3.982 4.880 1.00 1.00 MEMB H +ATOM 12717 H8Y POPC 43 -41.164 2.292 4.322 1.00 1.00 MEMB H +ATOM 12718 C39 POPC 43 -40.257 3.905 3.249 1.00 1.00 MEMB C +ATOM 12719 H9X POPC 43 -39.360 3.271 3.030 1.00 1.00 MEMB H +ATOM 12720 H9Y POPC 43 -39.888 4.940 3.432 1.00 1.00 MEMB H +ATOM 12721 C310 POPC 43 -41.261 3.996 2.092 1.00 1.00 MEMB C +ATOM 12722 H10X POPC 43 -42.134 4.613 2.396 1.00 1.00 MEMB H +ATOM 12723 H10Y POPC 43 -41.577 2.983 1.784 1.00 1.00 MEMB H +ATOM 12724 C311 POPC 43 -40.629 4.659 0.894 1.00 1.00 MEMB C +ATOM 12725 H11X POPC 43 -40.750 5.770 1.014 1.00 1.00 MEMB H +ATOM 12726 H11Y POPC 43 -41.106 4.416 -0.082 1.00 1.00 MEMB H +ATOM 12727 C312 POPC 43 -39.133 4.315 0.932 1.00 1.00 MEMB C +ATOM 12728 H12X POPC 43 -38.627 4.543 1.841 1.00 1.00 MEMB H +ATOM 12729 H12Y POPC 43 -38.758 5.227 0.590 1.00 1.00 MEMB H +ATOM 12730 C313 POPC 43 -38.624 2.969 0.321 1.00 1.00 MEMB C +ATOM 12731 H13X POPC 43 -39.322 2.710 -0.499 1.00 1.00 MEMB H +ATOM 12732 H13Y POPC 43 -38.779 2.253 1.155 1.00 1.00 MEMB H +ATOM 12733 C314 POPC 43 -37.126 2.774 -0.173 1.00 1.00 MEMB C +ATOM 12734 H14X POPC 43 -36.867 1.699 -0.140 1.00 1.00 MEMB H +ATOM 12735 H14Y POPC 43 -36.471 3.361 0.477 1.00 1.00 MEMB H +ATOM 12736 C315 POPC 43 -36.694 3.047 -1.649 1.00 1.00 MEMB C +ATOM 12737 H15X POPC 43 -36.708 4.076 -1.541 1.00 1.00 MEMB H +ATOM 12738 H15Y POPC 43 -37.544 2.907 -2.325 1.00 1.00 MEMB H +ATOM 12739 C316 POPC 43 -35.407 3.658 -2.164 1.00 1.00 MEMB C +ATOM 12740 H16X POPC 43 -35.042 3.033 -2.984 1.00 1.00 MEMB H +ATOM 12741 H16Y POPC 43 -34.771 3.881 -1.308 1.00 1.00 MEMB H +ATOM 12742 H16Z POPC 43 -35.253 4.682 -2.577 1.00 1.00 MEMB H +ATOM 12743 N POPC 44 40.971 18.705 19.584 1.00 1.00 MEMB N +ATOM 12744 C12 POPC 44 40.025 17.940 20.470 1.00 1.00 MEMB C +ATOM 12745 H12A POPC 44 40.153 18.237 21.510 1.00 1.00 MEMB H +ATOM 12746 H12B POPC 44 40.269 16.872 20.434 1.00 1.00 MEMB H +ATOM 12747 C13 POPC 44 42.229 18.653 20.183 1.00 1.00 MEMB C +ATOM 12748 H13A POPC 44 42.514 17.656 20.503 1.00 1.00 MEMB H +ATOM 12749 H13B POPC 44 43.027 19.095 19.591 1.00 1.00 MEMB H +ATOM 12750 H13C POPC 44 42.234 19.288 21.083 1.00 1.00 MEMB H +ATOM 12751 C14 POPC 44 41.127 18.032 18.269 1.00 1.00 MEMB C +ATOM 12752 H14A POPC 44 41.453 17.006 18.398 1.00 1.00 MEMB H +ATOM 12753 H14B POPC 44 40.140 18.013 17.811 1.00 1.00 MEMB H +ATOM 12754 H14C POPC 44 41.831 18.576 17.669 1.00 1.00 MEMB H +ATOM 12755 C15 POPC 44 40.579 20.141 19.421 1.00 1.00 MEMB C +ATOM 12756 H15A POPC 44 40.590 20.648 20.376 1.00 1.00 MEMB H +ATOM 12757 H15B POPC 44 39.566 20.157 19.017 1.00 1.00 MEMB H +ATOM 12758 H15C POPC 44 41.262 20.632 18.749 1.00 1.00 MEMB H +ATOM 12759 C11 POPC 44 38.575 18.164 20.070 1.00 1.00 MEMB C +ATOM 12760 H11A POPC 44 38.305 19.164 20.493 1.00 1.00 MEMB H +ATOM 12761 H11B POPC 44 37.923 17.410 20.548 1.00 1.00 MEMB H +ATOM 12762 P POPC 44 37.096 18.676 18.056 1.00 1.00 MEMB P +ATOM 12763 O13 POPC 44 37.427 19.938 17.353 1.00 1.00 MEMB O +ATOM 12764 O14 POPC 44 36.102 18.727 19.160 1.00 1.00 MEMB O +ATOM 12765 O12 POPC 44 38.428 18.100 18.641 1.00 1.00 MEMB O +ATOM 12766 O11 POPC 44 36.702 17.555 17.024 1.00 1.00 MEMB O +ATOM 12767 C1 POPC 44 36.578 16.195 17.447 1.00 1.00 MEMB C +ATOM 12768 HA POPC 44 35.639 16.060 18.033 1.00 1.00 MEMB H +ATOM 12769 HB POPC 44 37.409 15.896 18.132 1.00 1.00 MEMB H +ATOM 12770 C2 POPC 44 36.508 15.237 16.211 1.00 1.00 MEMB C +ATOM 12771 HS POPC 44 36.403 14.200 16.618 1.00 1.00 MEMB H +ATOM 12772 O21 POPC 44 37.653 15.323 15.328 1.00 1.00 MEMB O +ATOM 12773 C21 POPC 44 38.800 14.933 15.843 1.00 1.00 MEMB C +ATOM 12774 O22 POPC 44 38.972 14.518 16.973 1.00 1.00 MEMB O +ATOM 12775 C22 POPC 44 39.877 14.854 14.741 1.00 1.00 MEMB C +ATOM 12776 H2R POPC 44 40.824 14.513 15.212 1.00 1.00 MEMB H +ATOM 12777 H2S POPC 44 40.038 15.867 14.326 1.00 1.00 MEMB H +ATOM 12778 C3 POPC 44 35.239 15.482 15.341 1.00 1.00 MEMB C +ATOM 12779 HX POPC 44 34.355 15.245 15.976 1.00 1.00 MEMB H +ATOM 12780 HY POPC 44 35.247 14.736 14.508 1.00 1.00 MEMB H +ATOM 12781 O31 POPC 44 35.122 16.849 14.878 1.00 1.00 MEMB O +ATOM 12782 C31 POPC 44 35.466 17.103 13.628 1.00 1.00 MEMB C +ATOM 12783 O32 POPC 44 35.912 16.301 12.829 1.00 1.00 MEMB O +ATOM 12784 C32 POPC 44 35.139 18.583 13.321 1.00 1.00 MEMB C +ATOM 12785 H2X POPC 44 35.712 19.207 14.034 1.00 1.00 MEMB H +ATOM 12786 H2Y POPC 44 34.053 18.702 13.526 1.00 1.00 MEMB H +ATOM 12787 C23 POPC 44 39.478 13.897 13.585 1.00 1.00 MEMB C +ATOM 12788 H3R POPC 44 38.417 14.092 13.318 1.00 1.00 MEMB H +ATOM 12789 H3S POPC 44 39.570 12.831 13.903 1.00 1.00 MEMB H +ATOM 12790 C24 POPC 44 40.318 14.116 12.322 1.00 1.00 MEMB C +ATOM 12791 H4R POPC 44 41.279 13.659 12.561 1.00 1.00 MEMB H +ATOM 12792 H4S POPC 44 40.448 15.195 12.088 1.00 1.00 MEMB H +ATOM 12793 C25 POPC 44 39.854 13.384 11.068 1.00 1.00 MEMB C +ATOM 12794 H5R POPC 44 38.778 13.616 10.913 1.00 1.00 MEMB H +ATOM 12795 H5S POPC 44 39.945 12.286 11.232 1.00 1.00 MEMB H +ATOM 12796 C26 POPC 44 40.674 13.761 9.819 1.00 1.00 MEMB C +ATOM 12797 H6R POPC 44 41.762 13.601 9.967 1.00 1.00 MEMB H +ATOM 12798 H6S POPC 44 40.489 14.818 9.519 1.00 1.00 MEMB H +ATOM 12799 C27 POPC 44 40.252 12.922 8.649 1.00 1.00 MEMB C +ATOM 12800 H7R POPC 44 40.256 11.849 8.966 1.00 1.00 MEMB H +ATOM 12801 H7S POPC 44 40.920 12.977 7.765 1.00 1.00 MEMB H +ATOM 12802 C28 POPC 44 38.848 13.335 8.219 1.00 1.00 MEMB C +ATOM 12803 H8R POPC 44 38.121 13.110 9.019 1.00 1.00 MEMB H +ATOM 12804 H8S POPC 44 38.853 12.568 7.439 1.00 1.00 MEMB H +ATOM 12805 C29 POPC 44 38.401 14.662 7.676 1.00 1.00 MEMB C +ATOM 12806 H91 POPC 44 38.249 15.460 8.413 1.00 1.00 MEMB H +ATOM 12807 C210 POPC 44 38.013 14.868 6.418 1.00 1.00 MEMB C +ATOM 12808 H101 POPC 44 37.667 15.852 6.080 1.00 1.00 MEMB H +ATOM 12809 C211 POPC 44 37.982 13.802 5.388 1.00 1.00 MEMB C +ATOM 12810 H11R POPC 44 37.013 13.848 4.842 1.00 1.00 MEMB H +ATOM 12811 H11S POPC 44 38.128 12.769 5.760 1.00 1.00 MEMB H +ATOM 12812 C212 POPC 44 39.025 13.929 4.332 1.00 1.00 MEMB C +ATOM 12813 H12R POPC 44 38.682 14.766 3.679 1.00 1.00 MEMB H +ATOM 12814 H12S POPC 44 39.010 12.907 3.869 1.00 1.00 MEMB H +ATOM 12815 C213 POPC 44 40.464 14.115 4.636 1.00 1.00 MEMB C +ATOM 12816 H13R POPC 44 40.775 13.282 5.310 1.00 1.00 MEMB H +ATOM 12817 H13S POPC 44 40.584 15.103 5.122 1.00 1.00 MEMB H +ATOM 12818 C214 POPC 44 41.278 14.047 3.336 1.00 1.00 MEMB C +ATOM 12819 H14R POPC 44 41.345 13.002 3.009 1.00 1.00 MEMB H +ATOM 12820 H14S POPC 44 42.276 14.324 3.696 1.00 1.00 MEMB H +ATOM 12821 C215 POPC 44 40.855 14.947 2.146 1.00 1.00 MEMB C +ATOM 12822 H15R POPC 44 41.731 15.600 1.907 1.00 1.00 MEMB H +ATOM 12823 H15S POPC 44 39.962 15.561 2.342 1.00 1.00 MEMB H +ATOM 12824 C216 POPC 44 40.673 14.276 0.797 1.00 1.00 MEMB C +ATOM 12825 H16R POPC 44 40.264 13.240 0.783 1.00 1.00 MEMB H +ATOM 12826 H16S POPC 44 41.692 14.158 0.591 1.00 1.00 MEMB H +ATOM 12827 C217 POPC 44 40.117 15.061 -0.406 1.00 1.00 MEMB C +ATOM 12828 H17R POPC 44 39.239 15.485 0.068 1.00 1.00 MEMB H +ATOM 12829 H17S POPC 44 40.008 14.298 -1.231 1.00 1.00 MEMB H +ATOM 12830 C218 POPC 44 40.409 16.339 -1.124 1.00 1.00 MEMB C +ATOM 12831 H18R POPC 44 41.124 16.920 -0.520 1.00 1.00 MEMB H +ATOM 12832 H18S POPC 44 39.454 16.830 -1.401 1.00 1.00 MEMB H +ATOM 12833 H18T POPC 44 40.773 16.058 -2.126 1.00 1.00 MEMB H +ATOM 12834 C33 POPC 44 35.400 19.092 11.871 1.00 1.00 MEMB C +ATOM 12835 H3X POPC 44 35.048 20.149 11.802 1.00 1.00 MEMB H +ATOM 12836 H3Y POPC 44 34.800 18.498 11.149 1.00 1.00 MEMB H +ATOM 12837 C34 POPC 44 36.879 19.062 11.449 1.00 1.00 MEMB C +ATOM 12838 H4X POPC 44 37.278 18.052 11.689 1.00 1.00 MEMB H +ATOM 12839 H4Y POPC 44 37.461 19.802 12.043 1.00 1.00 MEMB H +ATOM 12840 C35 POPC 44 37.045 19.310 9.941 1.00 1.00 MEMB C +ATOM 12841 H5X POPC 44 36.581 20.289 9.684 1.00 1.00 MEMB H +ATOM 12842 H5Y POPC 44 36.489 18.512 9.397 1.00 1.00 MEMB H +ATOM 12843 C36 POPC 44 38.489 19.242 9.425 1.00 1.00 MEMB C +ATOM 12844 H6X POPC 44 38.944 18.290 9.788 1.00 1.00 MEMB H +ATOM 12845 H6Y POPC 44 39.098 20.079 9.828 1.00 1.00 MEMB H +ATOM 12846 C37 POPC 44 38.590 19.210 7.888 1.00 1.00 MEMB C +ATOM 12847 H7X POPC 44 38.399 18.165 7.556 1.00 1.00 MEMB H +ATOM 12848 H7Y POPC 44 39.634 19.476 7.609 1.00 1.00 MEMB H +ATOM 12849 C38 POPC 44 37.621 20.122 7.118 1.00 1.00 MEMB C +ATOM 12850 H8X POPC 44 37.793 21.172 7.447 1.00 1.00 MEMB H +ATOM 12851 H8Y POPC 44 36.565 19.865 7.358 1.00 1.00 MEMB H +ATOM 12852 C39 POPC 44 37.826 20.030 5.596 1.00 1.00 MEMB C +ATOM 12853 H9X POPC 44 38.908 20.201 5.383 1.00 1.00 MEMB H +ATOM 12854 H9Y POPC 44 37.256 20.842 5.094 1.00 1.00 MEMB H +ATOM 12855 C310 POPC 44 37.423 18.690 4.956 1.00 1.00 MEMB C +ATOM 12856 H10X POPC 44 36.339 18.489 5.055 1.00 1.00 MEMB H +ATOM 12857 H10Y POPC 44 37.990 17.871 5.461 1.00 1.00 MEMB H +ATOM 12858 C311 POPC 44 37.867 18.622 3.494 1.00 1.00 MEMB C +ATOM 12859 H11X POPC 44 37.826 17.586 3.100 1.00 1.00 MEMB H +ATOM 12860 H11Y POPC 44 38.922 18.888 3.618 1.00 1.00 MEMB H +ATOM 12861 C312 POPC 44 37.264 19.630 2.504 1.00 1.00 MEMB C +ATOM 12862 H12X POPC 44 37.581 20.654 2.792 1.00 1.00 MEMB H +ATOM 12863 H12Y POPC 44 36.159 19.620 2.579 1.00 1.00 MEMB H +ATOM 12864 C313 POPC 44 37.729 19.372 1.053 1.00 1.00 MEMB C +ATOM 12865 H13X POPC 44 38.836 19.274 1.042 1.00 1.00 MEMB H +ATOM 12866 H13Y POPC 44 37.479 20.249 0.417 1.00 1.00 MEMB H +ATOM 12867 C314 POPC 44 37.086 18.120 0.432 1.00 1.00 MEMB C +ATOM 12868 H14X POPC 44 37.327 17.259 1.083 1.00 1.00 MEMB H +ATOM 12869 H14Y POPC 44 37.553 17.892 -0.553 1.00 1.00 MEMB H +ATOM 12870 C315 POPC 44 35.548 18.240 0.371 1.00 1.00 MEMB C +ATOM 12871 H15X POPC 44 35.170 18.445 1.385 1.00 1.00 MEMB H +ATOM 12872 H15Y POPC 44 35.050 17.275 0.205 1.00 1.00 MEMB H +ATOM 12873 C316 POPC 44 34.980 19.315 -0.560 1.00 1.00 MEMB C +ATOM 12874 H16X POPC 44 35.341 19.226 -1.605 1.00 1.00 MEMB H +ATOM 12875 H16Y POPC 44 35.264 20.320 -0.186 1.00 1.00 MEMB H +ATOM 12876 H16Z POPC 44 33.871 19.244 -0.564 1.00 1.00 MEMB H +ATOM 12877 N POPC 45 -21.442 -33.729 18.890 1.00 1.00 MEMB N +ATOM 12878 C12 POPC 45 -20.153 -34.492 18.578 1.00 1.00 MEMB C +ATOM 12879 H12A POPC 45 -19.380 -33.779 18.366 1.00 1.00 MEMB H +ATOM 12880 H12B POPC 45 -20.280 -35.102 17.685 1.00 1.00 MEMB H +ATOM 12881 C13 POPC 45 -21.259 -32.842 20.077 1.00 1.00 MEMB C +ATOM 12882 H13A POPC 45 -22.126 -32.246 20.326 1.00 1.00 MEMB H +ATOM 12883 H13B POPC 45 -20.959 -33.394 20.961 1.00 1.00 MEMB H +ATOM 12884 H13C POPC 45 -20.459 -32.129 19.893 1.00 1.00 MEMB H +ATOM 12885 C14 POPC 45 -21.806 -32.892 17.715 1.00 1.00 MEMB C +ATOM 12886 H14A POPC 45 -22.011 -33.533 16.865 1.00 1.00 MEMB H +ATOM 12887 H14B POPC 45 -22.680 -32.306 17.937 1.00 1.00 MEMB H +ATOM 12888 H14C POPC 45 -20.989 -32.225 17.467 1.00 1.00 MEMB H +ATOM 12889 C15 POPC 45 -22.548 -34.702 19.139 1.00 1.00 MEMB C +ATOM 12890 H15A POPC 45 -22.691 -35.325 18.258 1.00 1.00 MEMB H +ATOM 12891 H15B POPC 45 -23.459 -34.198 19.394 1.00 1.00 MEMB H +ATOM 12892 H15C POPC 45 -22.249 -35.409 19.916 1.00 1.00 MEMB H +ATOM 12893 C11 POPC 45 -19.560 -35.412 19.654 1.00 1.00 MEMB C +ATOM 12894 H11A POPC 45 -19.387 -34.837 20.584 1.00 1.00 MEMB H +ATOM 12895 H11B POPC 45 -18.546 -35.769 19.334 1.00 1.00 MEMB H +ATOM 12896 P POPC 45 -20.476 -37.753 18.981 1.00 1.00 MEMB P +ATOM 12897 O13 POPC 45 -21.719 -37.609 18.178 1.00 1.00 MEMB O +ATOM 12898 O14 POPC 45 -20.301 -38.912 19.882 1.00 1.00 MEMB O +ATOM 12899 O12 POPC 45 -20.458 -36.476 19.915 1.00 1.00 MEMB O +ATOM 12900 O11 POPC 45 -19.232 -37.573 18.009 1.00 1.00 MEMB O +ATOM 12901 C1 POPC 45 -18.806 -38.693 17.239 1.00 1.00 MEMB C +ATOM 12902 HA POPC 45 -19.634 -39.392 16.982 1.00 1.00 MEMB H +ATOM 12903 HB POPC 45 -18.043 -39.258 17.821 1.00 1.00 MEMB H +ATOM 12904 C2 POPC 45 -18.243 -38.212 15.893 1.00 1.00 MEMB C +ATOM 12905 HS POPC 45 -17.330 -37.608 16.128 1.00 1.00 MEMB H +ATOM 12906 O21 POPC 45 -19.190 -37.471 15.149 1.00 1.00 MEMB O +ATOM 12907 C21 POPC 45 -19.021 -36.185 15.184 1.00 1.00 MEMB C +ATOM 12908 O22 POPC 45 -18.154 -35.555 15.757 1.00 1.00 MEMB O +ATOM 12909 C22 POPC 45 -20.173 -35.614 14.431 1.00 1.00 MEMB C +ATOM 12910 H2R POPC 45 -20.080 -35.779 13.340 1.00 1.00 MEMB H +ATOM 12911 H2S POPC 45 -20.268 -34.528 14.627 1.00 1.00 MEMB H +ATOM 12912 C3 POPC 45 -17.850 -39.325 14.942 1.00 1.00 MEMB C +ATOM 12913 HX POPC 45 -18.739 -39.898 14.603 1.00 1.00 MEMB H +ATOM 12914 HY POPC 45 -17.204 -40.059 15.471 1.00 1.00 MEMB H +ATOM 12915 O31 POPC 45 -17.200 -38.619 13.863 1.00 1.00 MEMB O +ATOM 12916 C31 POPC 45 -16.828 -39.356 12.866 1.00 1.00 MEMB C +ATOM 12917 O32 POPC 45 -16.989 -40.551 12.792 1.00 1.00 MEMB O +ATOM 12918 C32 POPC 45 -15.980 -38.587 11.889 1.00 1.00 MEMB C +ATOM 12919 H2X POPC 45 -16.060 -38.903 10.844 1.00 1.00 MEMB H +ATOM 12920 H2Y POPC 45 -14.974 -38.628 12.182 1.00 1.00 MEMB H +ATOM 12921 C23 POPC 45 -21.382 -36.361 14.948 1.00 1.00 MEMB C +ATOM 12922 H3R POPC 45 -21.393 -36.440 16.067 1.00 1.00 MEMB H +ATOM 12923 H3S POPC 45 -21.497 -37.391 14.540 1.00 1.00 MEMB H +ATOM 12924 C24 POPC 45 -22.562 -35.568 14.628 1.00 1.00 MEMB C +ATOM 12925 H4R POPC 45 -22.431 -34.532 15.033 1.00 1.00 MEMB H +ATOM 12926 H4S POPC 45 -23.322 -36.176 15.161 1.00 1.00 MEMB H +ATOM 12927 C25 POPC 45 -23.006 -35.443 13.188 1.00 1.00 MEMB C +ATOM 12928 H5R POPC 45 -22.292 -34.930 12.540 1.00 1.00 MEMB H +ATOM 12929 H5S POPC 45 -23.771 -34.688 13.250 1.00 1.00 MEMB H +ATOM 12930 C26 POPC 45 -23.492 -36.752 12.581 1.00 1.00 MEMB C +ATOM 12931 H6R POPC 45 -24.291 -37.277 13.155 1.00 1.00 MEMB H +ATOM 12932 H6S POPC 45 -22.581 -37.370 12.698 1.00 1.00 MEMB H +ATOM 12933 C27 POPC 45 -23.882 -36.634 11.083 1.00 1.00 MEMB C +ATOM 12934 H7R POPC 45 -24.054 -35.562 10.840 1.00 1.00 MEMB H +ATOM 12935 H7S POPC 45 -24.886 -37.125 10.953 1.00 1.00 MEMB H +ATOM 12936 C28 POPC 45 -22.766 -37.231 10.081 1.00 1.00 MEMB C +ATOM 12937 H8R POPC 45 -21.869 -36.624 10.206 1.00 1.00 MEMB H +ATOM 12938 H8S POPC 45 -23.194 -37.265 9.098 1.00 1.00 MEMB H +ATOM 12939 C29 POPC 45 -22.508 -38.584 10.719 1.00 1.00 MEMB C +ATOM 12940 H91 POPC 45 -23.303 -38.854 11.354 1.00 1.00 MEMB H +ATOM 12941 C210 POPC 45 -21.495 -39.570 10.387 1.00 1.00 MEMB C +ATOM 12942 H101 POPC 45 -21.469 -40.524 10.793 1.00 1.00 MEMB H +ATOM 12943 C211 POPC 45 -20.356 -39.344 9.444 1.00 1.00 MEMB C +ATOM 12944 H11R POPC 45 -19.616 -40.111 9.884 1.00 1.00 MEMB H +ATOM 12945 H11S POPC 45 -20.017 -38.367 9.494 1.00 1.00 MEMB H +ATOM 12946 C212 POPC 45 -20.571 -39.872 8.003 1.00 1.00 MEMB C +ATOM 12947 H12R POPC 45 -21.435 -39.371 7.517 1.00 1.00 MEMB H +ATOM 12948 H12S POPC 45 -20.732 -40.978 7.912 1.00 1.00 MEMB H +ATOM 12949 C213 POPC 45 -19.344 -39.388 7.271 1.00 1.00 MEMB C +ATOM 12950 H13R POPC 45 -18.479 -39.977 7.651 1.00 1.00 MEMB H +ATOM 12951 H13S POPC 45 -19.212 -38.320 7.553 1.00 1.00 MEMB H +ATOM 12952 C214 POPC 45 -19.536 -39.478 5.767 1.00 1.00 MEMB C +ATOM 12953 H14R POPC 45 -20.404 -38.873 5.430 1.00 1.00 MEMB H +ATOM 12954 H14S POPC 45 -19.800 -40.506 5.594 1.00 1.00 MEMB H +ATOM 12955 C215 POPC 45 -18.289 -39.147 4.945 1.00 1.00 MEMB C +ATOM 12956 H15R POPC 45 -17.433 -39.762 5.304 1.00 1.00 MEMB H +ATOM 12957 H15S POPC 45 -18.090 -38.073 5.144 1.00 1.00 MEMB H +ATOM 12958 C216 POPC 45 -18.448 -39.340 3.424 1.00 1.00 MEMB C +ATOM 12959 H16R POPC 45 -17.609 -38.875 2.872 1.00 1.00 MEMB H +ATOM 12960 H16S POPC 45 -19.405 -38.846 3.122 1.00 1.00 MEMB H +ATOM 12961 C217 POPC 45 -18.553 -40.793 2.979 1.00 1.00 MEMB C +ATOM 12962 H17R POPC 45 -19.347 -40.831 2.195 1.00 1.00 MEMB H +ATOM 12963 H17S POPC 45 -18.888 -41.338 3.883 1.00 1.00 MEMB H +ATOM 12964 C218 POPC 45 -17.338 -41.545 2.418 1.00 1.00 MEMB C +ATOM 12965 H18R POPC 45 -16.879 -40.989 1.579 1.00 1.00 MEMB H +ATOM 12966 H18S POPC 45 -17.641 -42.544 2.020 1.00 1.00 MEMB H +ATOM 12967 H18T POPC 45 -16.596 -41.725 3.222 1.00 1.00 MEMB H +ATOM 12968 C33 POPC 45 -15.568 -37.201 12.158 1.00 1.00 MEMB C +ATOM 12969 H3X POPC 45 -14.726 -36.882 11.492 1.00 1.00 MEMB H +ATOM 12970 H3Y POPC 45 -15.198 -37.009 13.181 1.00 1.00 MEMB H +ATOM 12971 C34 POPC 45 -16.800 -36.597 11.760 1.00 1.00 MEMB C +ATOM 12972 H4X POPC 45 -17.564 -36.777 12.555 1.00 1.00 MEMB H +ATOM 12973 H4Y POPC 45 -17.099 -37.000 10.765 1.00 1.00 MEMB H +ATOM 12974 C35 POPC 45 -16.419 -35.234 11.649 1.00 1.00 MEMB C +ATOM 12975 H5X POPC 45 -15.742 -34.993 10.802 1.00 1.00 MEMB H +ATOM 12976 H5Y POPC 45 -15.820 -35.013 12.541 1.00 1.00 MEMB H +ATOM 12977 C36 POPC 45 -17.603 -34.403 11.853 1.00 1.00 MEMB C +ATOM 12978 H6X POPC 45 -17.141 -33.576 11.292 1.00 1.00 MEMB H +ATOM 12979 H6Y POPC 45 -17.786 -34.216 12.937 1.00 1.00 MEMB H +ATOM 12980 C37 POPC 45 -18.823 -34.603 11.118 1.00 1.00 MEMB C +ATOM 12981 H7X POPC 45 -19.162 -35.619 11.394 1.00 1.00 MEMB H +ATOM 12982 H7Y POPC 45 -18.448 -34.546 10.071 1.00 1.00 MEMB H +ATOM 12983 C38 POPC 45 -19.842 -33.527 11.504 1.00 1.00 MEMB C +ATOM 12984 H8X POPC 45 -19.598 -32.465 11.381 1.00 1.00 MEMB H +ATOM 12985 H8Y POPC 45 -20.082 -33.589 12.586 1.00 1.00 MEMB H +ATOM 12986 C39 POPC 45 -21.009 -33.708 10.592 1.00 1.00 MEMB C +ATOM 12987 H9X POPC 45 -21.796 -32.969 10.848 1.00 1.00 MEMB H +ATOM 12988 H9Y POPC 45 -21.334 -34.740 10.824 1.00 1.00 MEMB H +ATOM 12989 C310 POPC 45 -20.660 -33.628 9.099 1.00 1.00 MEMB C +ATOM 12990 H10X POPC 45 -19.862 -34.344 8.810 1.00 1.00 MEMB H +ATOM 12991 H10Y POPC 45 -20.292 -32.608 8.849 1.00 1.00 MEMB H +ATOM 12992 C311 POPC 45 -21.903 -33.985 8.289 1.00 1.00 MEMB C +ATOM 12993 H11X POPC 45 -22.661 -33.210 8.535 1.00 1.00 MEMB H +ATOM 12994 H11Y POPC 45 -22.303 -34.967 8.623 1.00 1.00 MEMB H +ATOM 12995 C312 POPC 45 -21.681 -34.016 6.779 1.00 1.00 MEMB C +ATOM 12996 H12X POPC 45 -20.828 -33.354 6.511 1.00 1.00 MEMB H +ATOM 12997 H12Y POPC 45 -22.592 -33.609 6.282 1.00 1.00 MEMB H +ATOM 12998 C313 POPC 45 -21.410 -35.410 6.212 1.00 1.00 MEMB C +ATOM 12999 H13X POPC 45 -22.326 -36.045 6.244 1.00 1.00 MEMB H +ATOM 13000 H13Y POPC 45 -20.615 -35.937 6.780 1.00 1.00 MEMB H +ATOM 13001 C314 POPC 45 -20.918 -35.294 4.787 1.00 1.00 MEMB C +ATOM 13002 H14X POPC 45 -20.252 -36.159 4.553 1.00 1.00 MEMB H +ATOM 13003 H14Y POPC 45 -20.329 -34.365 4.611 1.00 1.00 MEMB H +ATOM 13004 C315 POPC 45 -22.071 -35.312 3.833 1.00 1.00 MEMB C +ATOM 13005 H15X POPC 45 -22.484 -34.292 3.638 1.00 1.00 MEMB H +ATOM 13006 H15Y POPC 45 -22.908 -35.980 4.143 1.00 1.00 MEMB H +ATOM 13007 C316 POPC 45 -21.558 -35.842 2.563 1.00 1.00 MEMB C +ATOM 13008 H16X POPC 45 -20.636 -35.354 2.177 1.00 1.00 MEMB H +ATOM 13009 H16Y POPC 45 -22.384 -35.564 1.905 1.00 1.00 MEMB H +ATOM 13010 H16Z POPC 45 -21.433 -36.948 2.531 1.00 1.00 MEMB H +ATOM 13011 N POPC 46 31.527 31.341 19.358 1.00 1.00 MEMB N +ATOM 13012 C12 POPC 46 30.514 31.488 18.231 1.00 1.00 MEMB C +ATOM 13013 H12A POPC 46 31.004 31.830 17.334 1.00 1.00 MEMB H +ATOM 13014 H12B POPC 46 29.806 32.282 18.513 1.00 1.00 MEMB H +ATOM 13015 C13 POPC 46 30.846 31.050 20.673 1.00 1.00 MEMB C +ATOM 13016 H13A POPC 46 30.221 30.159 20.635 1.00 1.00 MEMB H +ATOM 13017 H13B POPC 46 31.559 30.919 21.475 1.00 1.00 MEMB H +ATOM 13018 H13C POPC 46 30.142 31.828 20.934 1.00 1.00 MEMB H +ATOM 13019 C14 POPC 46 32.480 30.202 19.116 1.00 1.00 MEMB C +ATOM 13020 H14A POPC 46 33.115 30.060 19.993 1.00 1.00 MEMB H +ATOM 13021 H14B POPC 46 31.924 29.286 18.965 1.00 1.00 MEMB H +ATOM 13022 H14C POPC 46 33.130 30.370 18.274 1.00 1.00 MEMB H +ATOM 13023 C15 POPC 46 32.281 32.631 19.439 1.00 1.00 MEMB C +ATOM 13024 H15A POPC 46 32.745 32.725 20.416 1.00 1.00 MEMB H +ATOM 13025 H15B POPC 46 31.616 33.479 19.266 1.00 1.00 MEMB H +ATOM 13026 H15C POPC 46 33.063 32.635 18.687 1.00 1.00 MEMB H +ATOM 13027 C11 POPC 46 29.628 30.288 17.837 1.00 1.00 MEMB C +ATOM 13028 H11A POPC 46 30.204 29.343 17.788 1.00 1.00 MEMB H +ATOM 13029 H11B POPC 46 29.259 30.474 16.796 1.00 1.00 MEMB H +ATOM 13030 P POPC 46 27.564 31.365 19.022 1.00 1.00 MEMB P +ATOM 13031 O13 POPC 46 28.235 32.376 19.864 1.00 1.00 MEMB O +ATOM 13032 O14 POPC 46 26.216 30.922 19.408 1.00 1.00 MEMB O +ATOM 13033 O12 POPC 46 28.550 30.138 18.763 1.00 1.00 MEMB O +ATOM 13034 O11 POPC 46 27.535 31.912 17.557 1.00 1.00 MEMB O +ATOM 13035 C1 POPC 46 26.586 31.381 16.643 1.00 1.00 MEMB C +ATOM 13036 HA POPC 46 25.643 31.927 16.856 1.00 1.00 MEMB H +ATOM 13037 HB POPC 46 26.350 30.307 16.783 1.00 1.00 MEMB H +ATOM 13038 C2 POPC 46 27.118 31.563 15.196 1.00 1.00 MEMB C +ATOM 13039 HS POPC 46 26.231 31.698 14.534 1.00 1.00 MEMB H +ATOM 13040 O21 POPC 46 27.834 30.469 14.714 1.00 1.00 MEMB O +ATOM 13041 C21 POPC 46 28.271 30.557 13.490 1.00 1.00 MEMB C +ATOM 13042 O22 POPC 46 28.182 31.457 12.677 1.00 1.00 MEMB O +ATOM 13043 C22 POPC 46 28.789 29.213 13.246 1.00 1.00 MEMB C +ATOM 13044 H2R POPC 46 28.007 28.493 13.595 1.00 1.00 MEMB H +ATOM 13045 H2S POPC 46 29.704 29.072 13.861 1.00 1.00 MEMB H +ATOM 13046 C3 POPC 46 28.001 32.812 15.093 1.00 1.00 MEMB C +ATOM 13047 HX POPC 46 27.421 33.340 15.820 1.00 1.00 MEMB H +ATOM 13048 HY POPC 46 27.988 33.133 14.059 1.00 1.00 MEMB H +ATOM 13049 O31 POPC 46 29.343 32.882 15.501 1.00 1.00 MEMB O +ATOM 13050 C31 POPC 46 29.758 34.162 15.478 1.00 1.00 MEMB C +ATOM 13051 O32 POPC 46 29.091 35.160 15.346 1.00 1.00 MEMB O +ATOM 13052 C32 POPC 46 31.230 34.115 15.663 1.00 1.00 MEMB C +ATOM 13053 H2X POPC 46 31.341 33.691 16.678 1.00 1.00 MEMB H +ATOM 13054 H2Y POPC 46 31.624 35.149 15.628 1.00 1.00 MEMB H +ATOM 13055 C23 POPC 46 29.006 29.114 11.753 1.00 1.00 MEMB C +ATOM 13056 H3R POPC 46 29.515 29.994 11.310 1.00 1.00 MEMB H +ATOM 13057 H3S POPC 46 28.013 28.962 11.264 1.00 1.00 MEMB H +ATOM 13058 C24 POPC 46 29.854 27.911 11.535 1.00 1.00 MEMB C +ATOM 13059 H4R POPC 46 29.160 27.150 11.966 1.00 1.00 MEMB H +ATOM 13060 H4S POPC 46 30.791 27.946 12.136 1.00 1.00 MEMB H +ATOM 13061 C25 POPC 46 30.140 27.586 10.078 1.00 1.00 MEMB C +ATOM 13062 H5R POPC 46 29.767 28.373 9.399 1.00 1.00 MEMB H +ATOM 13063 H5S POPC 46 29.503 26.695 9.860 1.00 1.00 MEMB H +ATOM 13064 C26 POPC 46 31.633 27.335 9.786 1.00 1.00 MEMB C +ATOM 13065 H6R POPC 46 31.744 26.974 8.741 1.00 1.00 MEMB H +ATOM 13066 H6S POPC 46 32.094 26.561 10.419 1.00 1.00 MEMB H +ATOM 13067 C27 POPC 46 32.520 28.524 9.645 1.00 1.00 MEMB C +ATOM 13068 H7R POPC 46 32.810 28.847 10.666 1.00 1.00 MEMB H +ATOM 13069 H7S POPC 46 31.903 29.287 9.122 1.00 1.00 MEMB H +ATOM 13070 C28 POPC 46 33.722 28.187 8.761 1.00 1.00 MEMB C +ATOM 13071 H8R POPC 46 33.437 27.777 7.765 1.00 1.00 MEMB H +ATOM 13072 H8S POPC 46 34.303 27.373 9.142 1.00 1.00 MEMB H +ATOM 13073 C29 POPC 46 34.582 29.404 8.798 1.00 1.00 MEMB C +ATOM 13074 H91 POPC 46 34.929 29.705 9.796 1.00 1.00 MEMB H +ATOM 13075 C210 POPC 46 34.943 30.088 7.722 1.00 1.00 MEMB C +ATOM 13076 H101 POPC 46 35.495 31.029 7.825 1.00 1.00 MEMB H +ATOM 13077 C211 POPC 46 34.524 29.696 6.350 1.00 1.00 MEMB C +ATOM 13078 H11R POPC 46 34.512 28.607 6.279 1.00 1.00 MEMB H +ATOM 13079 H11S POPC 46 35.275 30.049 5.612 1.00 1.00 MEMB H +ATOM 13080 C212 POPC 46 33.093 29.960 5.904 1.00 1.00 MEMB C +ATOM 13081 H12R POPC 46 32.700 30.872 6.393 1.00 1.00 MEMB H +ATOM 13082 H12S POPC 46 32.453 29.093 6.204 1.00 1.00 MEMB H +ATOM 13083 C213 POPC 46 33.120 30.084 4.391 1.00 1.00 MEMB C +ATOM 13084 H13R POPC 46 33.320 29.089 3.933 1.00 1.00 MEMB H +ATOM 13085 H13S POPC 46 33.971 30.747 4.105 1.00 1.00 MEMB H +ATOM 13086 C214 POPC 46 31.874 30.698 3.788 1.00 1.00 MEMB C +ATOM 13087 H14R POPC 46 31.817 31.756 4.135 1.00 1.00 MEMB H +ATOM 13088 H14S POPC 46 30.948 30.177 4.111 1.00 1.00 MEMB H +ATOM 13089 C215 POPC 46 32.007 30.620 2.269 1.00 1.00 MEMB C +ATOM 13090 H15R POPC 46 32.201 29.565 1.964 1.00 1.00 MEMB H +ATOM 13091 H15S POPC 46 32.871 31.249 1.962 1.00 1.00 MEMB H +ATOM 13092 C216 POPC 46 30.765 31.054 1.534 1.00 1.00 MEMB C +ATOM 13093 H16R POPC 46 29.948 30.312 1.703 1.00 1.00 MEMB H +ATOM 13094 H16S POPC 46 30.945 31.110 0.435 1.00 1.00 MEMB H +ATOM 13095 C217 POPC 46 30.228 32.376 1.996 1.00 1.00 MEMB C +ATOM 13096 H17R POPC 46 30.924 33.233 1.842 1.00 1.00 MEMB H +ATOM 13097 H17S POPC 46 29.969 32.345 3.081 1.00 1.00 MEMB H +ATOM 13098 C218 POPC 46 28.999 32.553 1.157 1.00 1.00 MEMB C +ATOM 13099 H18R POPC 46 28.225 31.770 1.320 1.00 1.00 MEMB H +ATOM 13100 H18S POPC 46 29.243 32.676 0.090 1.00 1.00 MEMB H +ATOM 13101 H18T POPC 46 28.582 33.516 1.373 1.00 1.00 MEMB H +ATOM 13102 C33 POPC 46 31.835 33.206 14.576 1.00 1.00 MEMB C +ATOM 13103 H3X POPC 46 31.192 32.322 14.345 1.00 1.00 MEMB H +ATOM 13104 H3Y POPC 46 32.786 32.795 14.967 1.00 1.00 MEMB H +ATOM 13105 C34 POPC 46 32.095 33.983 13.278 1.00 1.00 MEMB C +ATOM 13106 H4X POPC 46 33.136 34.366 13.297 1.00 1.00 MEMB H +ATOM 13107 H4Y POPC 46 31.404 34.857 13.233 1.00 1.00 MEMB H +ATOM 13108 C35 POPC 46 31.844 33.163 12.004 1.00 1.00 MEMB C +ATOM 13109 H5X POPC 46 30.805 32.767 12.075 1.00 1.00 MEMB H +ATOM 13110 H5Y POPC 46 32.540 32.298 11.961 1.00 1.00 MEMB H +ATOM 13111 C36 POPC 46 31.967 33.982 10.705 1.00 1.00 MEMB C +ATOM 13112 H6X POPC 46 33.009 34.363 10.611 1.00 1.00 MEMB H +ATOM 13113 H6Y POPC 46 31.295 34.870 10.761 1.00 1.00 MEMB H +ATOM 13114 C37 POPC 46 31.629 33.160 9.449 1.00 1.00 MEMB C +ATOM 13115 H7X POPC 46 32.386 32.357 9.321 1.00 1.00 MEMB H +ATOM 13116 H7Y POPC 46 31.668 33.810 8.546 1.00 1.00 MEMB H +ATOM 13117 C38 POPC 46 30.274 32.453 9.517 1.00 1.00 MEMB C +ATOM 13118 H8X POPC 46 29.467 33.187 9.740 1.00 1.00 MEMB H +ATOM 13119 H8Y POPC 46 30.270 31.721 10.350 1.00 1.00 MEMB H +ATOM 13120 C39 POPC 46 29.948 31.631 8.269 1.00 1.00 MEMB C +ATOM 13121 H9X POPC 46 30.531 30.700 8.249 1.00 1.00 MEMB H +ATOM 13122 H9Y POPC 46 30.307 32.080 7.333 1.00 1.00 MEMB H +ATOM 13123 C310 POPC 46 28.443 31.387 8.246 1.00 1.00 MEMB C +ATOM 13124 H10X POPC 46 27.913 32.363 8.175 1.00 1.00 MEMB H +ATOM 13125 H10Y POPC 46 28.149 30.927 9.216 1.00 1.00 MEMB H +ATOM 13126 C311 POPC 46 27.973 30.523 7.087 1.00 1.00 MEMB C +ATOM 13127 H11X POPC 46 26.870 30.552 7.123 1.00 1.00 MEMB H +ATOM 13128 H11Y POPC 46 28.310 29.473 7.233 1.00 1.00 MEMB H +ATOM 13129 C312 POPC 46 28.461 31.030 5.730 1.00 1.00 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+ATOM 13146 C12 POPC 47 -29.713 -31.488 19.607 1.00 1.00 MEMB C +ATOM 13147 H12A POPC 47 -30.663 -31.090 19.934 1.00 1.00 MEMB H +ATOM 13148 H12B POPC 47 -29.610 -32.522 19.971 1.00 1.00 MEMB H +ATOM 13149 C13 POPC 47 -28.617 -30.937 21.755 1.00 1.00 MEMB C +ATOM 13150 H13A POPC 47 -27.745 -30.486 22.221 1.00 1.00 MEMB H +ATOM 13151 H13B POPC 47 -29.508 -30.582 22.257 1.00 1.00 MEMB H +ATOM 13152 H13C POPC 47 -28.526 -32.017 21.920 1.00 1.00 MEMB H +ATOM 13153 C14 POPC 47 -27.271 -31.162 19.824 1.00 1.00 MEMB C +ATOM 13154 H14A POPC 47 -27.287 -32.254 19.809 1.00 1.00 MEMB H +ATOM 13155 H14B POPC 47 -27.071 -30.834 18.809 1.00 1.00 MEMB H +ATOM 13156 H14C POPC 47 -26.492 -30.806 20.484 1.00 1.00 MEMB H +ATOM 13157 C15 POPC 47 -28.704 -29.226 19.963 1.00 1.00 MEMB C +ATOM 13158 H15A POPC 47 -29.697 -28.807 20.105 1.00 1.00 MEMB H +ATOM 13159 H15B POPC 47 -28.394 -29.042 18.941 1.00 1.00 MEMB H +ATOM 13160 H15C POPC 47 -28.038 -28.656 20.603 1.00 1.00 MEMB H +ATOM 13161 C11 POPC 47 -29.772 -31.597 18.058 1.00 1.00 MEMB C +ATOM 13162 H11A POPC 47 -29.655 -30.594 17.601 1.00 1.00 MEMB H +ATOM 13163 H11B POPC 47 -30.784 -31.959 17.747 1.00 1.00 MEMB H +ATOM 13164 P POPC 47 -28.856 -33.998 17.892 1.00 1.00 MEMB P +ATOM 13165 O13 POPC 47 -30.033 -34.593 17.228 1.00 1.00 MEMB O +ATOM 13166 O14 POPC 47 -28.735 -34.098 19.364 1.00 1.00 MEMB O +ATOM 13167 O12 POPC 47 -28.754 -32.453 17.540 1.00 1.00 MEMB O +ATOM 13168 O11 POPC 47 -27.514 -34.556 17.267 1.00 1.00 MEMB O +ATOM 13169 C1 POPC 47 -26.264 -34.011 17.666 1.00 1.00 MEMB C +ATOM 13170 HA POPC 47 -25.665 -34.814 18.157 1.00 1.00 MEMB H +ATOM 13171 HB POPC 47 -26.321 -33.150 18.365 1.00 1.00 MEMB H +ATOM 13172 C2 POPC 47 -25.503 -33.546 16.434 1.00 1.00 MEMB C +ATOM 13173 HS POPC 47 -24.575 -33.005 16.760 1.00 1.00 MEMB H +ATOM 13174 O21 POPC 47 -26.216 -32.800 15.478 1.00 1.00 MEMB O +ATOM 13175 C21 POPC 47 -26.466 -31.585 15.754 1.00 1.00 MEMB C +ATOM 13176 O22 POPC 47 -26.072 -30.961 16.738 1.00 1.00 MEMB O +ATOM 13177 C22 POPC 47 -27.092 -31.072 14.469 1.00 1.00 MEMB C +ATOM 13178 H2R POPC 47 -27.825 -31.788 14.064 1.00 1.00 MEMB H +ATOM 13179 H2S POPC 47 -26.263 -31.018 13.722 1.00 1.00 MEMB H +ATOM 13180 C3 POPC 47 -25.041 -34.735 15.658 1.00 1.00 MEMB C +ATOM 13181 HX POPC 47 -24.522 -35.378 16.411 1.00 1.00 MEMB H +ATOM 13182 HY POPC 47 -24.366 -34.167 14.993 1.00 1.00 MEMB H +ATOM 13183 O31 POPC 47 -25.998 -35.521 14.922 1.00 1.00 MEMB O +ATOM 13184 C31 POPC 47 -26.271 -35.292 13.645 1.00 1.00 MEMB C +ATOM 13185 O32 POPC 47 -25.784 -34.485 12.889 1.00 1.00 MEMB O +ATOM 13186 C32 POPC 47 -27.372 -36.176 13.221 1.00 1.00 MEMB C +ATOM 13187 H2X POPC 47 -27.492 -37.009 13.946 1.00 1.00 MEMB H +ATOM 13188 H2Y POPC 47 -27.107 -36.572 12.220 1.00 1.00 MEMB H +ATOM 13189 C23 POPC 47 -27.729 -29.705 14.633 1.00 1.00 MEMB C +ATOM 13190 H3R POPC 47 -27.139 -29.155 15.392 1.00 1.00 MEMB H +ATOM 13191 H3S POPC 47 -28.743 -29.740 15.078 1.00 1.00 MEMB H +ATOM 13192 C24 POPC 47 -27.599 -28.923 13.315 1.00 1.00 MEMB C +ATOM 13193 H4R POPC 47 -26.623 -28.885 12.806 1.00 1.00 MEMB H +ATOM 13194 H4S POPC 47 -27.559 -27.906 13.663 1.00 1.00 MEMB H +ATOM 13195 C25 POPC 47 -28.512 -29.431 12.193 1.00 1.00 MEMB C +ATOM 13196 H5R POPC 47 -29.520 -29.607 12.642 1.00 1.00 MEMB H +ATOM 13197 H5S POPC 47 -28.016 -30.372 11.925 1.00 1.00 MEMB H +ATOM 13198 C26 POPC 47 -28.539 -28.579 10.896 1.00 1.00 MEMB C +ATOM 13199 H6R POPC 47 -27.661 -27.924 10.772 1.00 1.00 MEMB H +ATOM 13200 H6S POPC 47 -29.309 -27.913 11.216 1.00 1.00 MEMB H +ATOM 13201 C27 POPC 47 -29.313 -28.967 9.598 1.00 1.00 MEMB C +ATOM 13202 H7R POPC 47 -30.389 -28.807 9.879 1.00 1.00 MEMB H +ATOM 13203 H7S POPC 47 -29.273 -30.042 9.468 1.00 1.00 MEMB H +ATOM 13204 C28 POPC 47 -28.876 -28.161 8.266 1.00 1.00 MEMB C +ATOM 13205 H8R POPC 47 -27.991 -28.707 7.929 1.00 1.00 MEMB H +ATOM 13206 H8S POPC 47 -28.480 -27.188 8.658 1.00 1.00 MEMB H +ATOM 13207 C29 POPC 47 -29.724 -27.774 7.022 1.00 1.00 MEMB C +ATOM 13208 H91 POPC 47 -29.745 -26.709 6.676 1.00 1.00 MEMB H +ATOM 13209 C210 POPC 47 -30.852 -28.378 6.655 1.00 1.00 MEMB C +ATOM 13210 H101 POPC 47 -31.583 -27.753 6.134 1.00 1.00 MEMB H +ATOM 13211 C211 POPC 47 -31.523 -29.549 7.306 1.00 1.00 MEMB C +ATOM 13212 H11R POPC 47 -32.607 -29.460 7.550 1.00 1.00 MEMB H +ATOM 13213 H11S POPC 47 -31.028 -29.944 8.209 1.00 1.00 MEMB H +ATOM 13214 C212 POPC 47 -31.315 -30.453 6.121 1.00 1.00 MEMB C +ATOM 13215 H12R POPC 47 -30.215 -30.615 5.976 1.00 1.00 MEMB H +ATOM 13216 H12S POPC 47 -31.754 -30.040 5.174 1.00 1.00 MEMB H +ATOM 13217 C213 POPC 47 -32.003 -31.762 6.341 1.00 1.00 MEMB C +ATOM 13218 H13R POPC 47 -33.103 -31.599 6.412 1.00 1.00 MEMB H +ATOM 13219 H13S POPC 47 -31.647 -32.224 7.289 1.00 1.00 MEMB H +ATOM 13220 C214 POPC 47 -31.729 -32.664 5.161 1.00 1.00 MEMB C +ATOM 13221 H14R POPC 47 -32.222 -32.289 4.238 1.00 1.00 MEMB H +ATOM 13222 H14S POPC 47 -32.201 -33.594 5.457 1.00 1.00 MEMB H +ATOM 13223 C215 POPC 47 -30.255 -32.936 4.886 1.00 1.00 MEMB C +ATOM 13224 H15R POPC 47 -29.694 -33.024 5.840 1.00 1.00 MEMB H +ATOM 13225 H15S POPC 47 -29.842 -32.098 4.280 1.00 1.00 MEMB H +ATOM 13226 C216 POPC 47 -30.052 -34.207 4.093 1.00 1.00 MEMB C +ATOM 13227 H16R POPC 47 -30.484 -35.086 4.634 1.00 1.00 MEMB H +ATOM 13228 H16S POPC 47 -28.959 -34.382 4.002 1.00 1.00 MEMB H +ATOM 13229 C217 POPC 47 -30.619 -34.048 2.677 1.00 1.00 MEMB C +ATOM 13230 H17R POPC 47 -30.072 -33.332 2.053 1.00 1.00 MEMB H +ATOM 13231 H17S POPC 47 -31.589 -33.548 2.724 1.00 1.00 MEMB H +ATOM 13232 C218 POPC 47 -30.650 -35.401 1.973 1.00 1.00 MEMB C +ATOM 13233 H18R POPC 47 -31.099 -36.351 2.331 1.00 1.00 MEMB H +ATOM 13234 H18S POPC 47 -29.758 -35.684 2.486 1.00 1.00 MEMB H +ATOM 13235 H18T POPC 47 -30.583 -35.340 0.869 1.00 1.00 MEMB H +ATOM 13236 C33 POPC 47 -28.551 -35.195 13.157 1.00 1.00 MEMB C +ATOM 13237 H3X POPC 47 -28.601 -34.600 14.104 1.00 1.00 MEMB H +ATOM 13238 H3Y POPC 47 -29.487 -35.781 13.103 1.00 1.00 MEMB H +ATOM 13239 C34 POPC 47 -28.493 -34.270 11.919 1.00 1.00 MEMB C +ATOM 13240 H4X POPC 47 -28.278 -34.904 11.032 1.00 1.00 MEMB H +ATOM 13241 H4Y POPC 47 -27.668 -33.524 11.995 1.00 1.00 MEMB H +ATOM 13242 C35 POPC 47 -29.779 -33.472 11.677 1.00 1.00 MEMB C +ATOM 13243 H5X POPC 47 -30.088 -33.022 12.650 1.00 1.00 MEMB H +ATOM 13244 H5Y POPC 47 -30.587 -34.160 11.358 1.00 1.00 MEMB H +ATOM 13245 C36 POPC 47 -29.656 -32.370 10.609 1.00 1.00 MEMB C +ATOM 13246 H6X POPC 47 -28.899 -31.633 10.898 1.00 1.00 MEMB H +ATOM 13247 H6Y POPC 47 -30.632 -31.836 10.572 1.00 1.00 MEMB H +ATOM 13248 C37 POPC 47 -29.307 -32.831 9.185 1.00 1.00 MEMB C +ATOM 13249 H7X POPC 47 -29.720 -32.087 8.463 1.00 1.00 MEMB H +ATOM 13250 H7Y POPC 47 -29.807 -33.802 9.004 1.00 1.00 MEMB H +ATOM 13251 C38 POPC 47 -27.804 -32.905 8.879 1.00 1.00 MEMB C +ATOM 13252 H8X POPC 47 -27.667 -33.605 8.028 1.00 1.00 MEMB H +ATOM 13253 H8Y POPC 47 -27.234 -33.313 9.740 1.00 1.00 MEMB H +ATOM 13254 C39 POPC 47 -27.226 -31.539 8.481 1.00 1.00 MEMB C +ATOM 13255 H9X POPC 47 -27.229 -30.890 9.386 1.00 1.00 MEMB H +ATOM 13256 H9Y POPC 47 -27.879 -31.049 7.723 1.00 1.00 MEMB H +ATOM 13257 C310 POPC 47 -25.816 -31.640 7.889 1.00 1.00 MEMB C +ATOM 13258 H10X POPC 47 -25.142 -32.070 8.668 1.00 1.00 MEMB H +ATOM 13259 H10Y POPC 47 -25.455 -30.610 7.672 1.00 1.00 MEMB H +ATOM 13260 C311 POPC 47 -25.705 -32.530 6.628 1.00 1.00 MEMB C +ATOM 13261 H11X POPC 47 -25.883 -33.590 6.914 1.00 1.00 MEMB H +ATOM 13262 H11Y POPC 47 -24.652 -32.467 6.279 1.00 1.00 MEMB H +ATOM 13263 C312 POPC 47 -26.642 -32.180 5.449 1.00 1.00 MEMB C +ATOM 13264 H12X POPC 47 -26.647 -31.078 5.307 1.00 1.00 MEMB H +ATOM 13265 H12Y POPC 47 -27.684 -32.480 5.686 1.00 1.00 MEMB H +ATOM 13266 C313 POPC 47 -26.254 -32.884 4.132 1.00 1.00 MEMB C +ATOM 13267 H13X POPC 47 -26.495 -33.967 4.216 1.00 1.00 MEMB H +ATOM 13268 H13Y POPC 47 -25.155 -32.803 3.979 1.00 1.00 MEMB H +ATOM 13269 C314 POPC 47 -26.945 -32.306 2.884 1.00 1.00 MEMB C +ATOM 13270 H14X POPC 47 -26.773 -31.207 2.849 1.00 1.00 MEMB H +ATOM 13271 H14Y POPC 47 -28.044 -32.465 2.931 1.00 1.00 MEMB H +ATOM 13272 C315 POPC 47 -26.382 -32.874 1.578 1.00 1.00 MEMB C +ATOM 13273 H15X POPC 47 -26.622 -33.930 1.453 1.00 1.00 MEMB H +ATOM 13274 H15Y POPC 47 -25.276 -32.906 1.625 1.00 1.00 MEMB H +ATOM 13275 C316 POPC 47 -26.854 -32.114 0.340 1.00 1.00 MEMB C +ATOM 13276 H16X POPC 47 -26.709 -31.027 0.493 1.00 1.00 MEMB H +ATOM 13277 H16Y POPC 47 -27.934 -32.299 0.137 1.00 1.00 MEMB H +ATOM 13278 H16Z POPC 47 -26.272 -32.458 -0.543 1.00 1.00 MEMB H +ATOM 13279 N POPC 48 42.920 -20.341 19.976 1.00 1.00 MEMB N +ATOM 13280 C12 POPC 48 42.583 -20.189 18.507 1.00 1.00 MEMB C +ATOM 13281 H12A POPC 48 43.064 -20.973 17.930 1.00 1.00 MEMB H +ATOM 13282 H12B POPC 48 43.003 -19.242 18.184 1.00 1.00 MEMB H +ATOM 13283 C13 POPC 48 42.579 -19.063 20.681 1.00 1.00 MEMB C +ATOM 13284 H13A POPC 48 43.064 -18.992 21.648 1.00 1.00 MEMB H +ATOM 13285 H13B POPC 48 42.845 -18.209 20.076 1.00 1.00 MEMB H +ATOM 13286 H13C POPC 48 41.497 -19.016 20.808 1.00 1.00 MEMB H +ATOM 13287 C14 POPC 48 42.091 -21.405 20.632 1.00 1.00 MEMB C +ATOM 13288 H14A POPC 48 41.049 -21.073 20.637 1.00 1.00 MEMB H +ATOM 13289 H14B POPC 48 42.116 -22.329 20.083 1.00 1.00 MEMB H +ATOM 13290 H14C POPC 48 42.397 -21.534 21.662 1.00 1.00 MEMB H +ATOM 13291 C15 POPC 48 44.377 -20.619 20.095 1.00 1.00 MEMB C +ATOM 13292 H15A POPC 48 44.956 -19.794 19.698 1.00 1.00 MEMB H +ATOM 13293 H15B POPC 48 44.631 -21.530 19.562 1.00 1.00 MEMB H +ATOM 13294 H15C POPC 48 44.669 -20.768 21.130 1.00 1.00 MEMB H +ATOM 13295 C11 POPC 48 41.107 -20.227 18.061 1.00 1.00 MEMB C +ATOM 13296 H11A POPC 48 40.791 -21.294 18.001 1.00 1.00 MEMB H +ATOM 13297 H11B POPC 48 41.127 -19.827 17.008 1.00 1.00 MEMB H +ATOM 13298 P POPC 48 38.910 -18.942 18.209 1.00 1.00 MEMB P +ATOM 13299 O13 POPC 48 39.298 -17.894 17.240 1.00 1.00 MEMB O +ATOM 13300 O14 POPC 48 37.852 -18.624 19.183 1.00 1.00 MEMB O +ATOM 13301 O12 POPC 48 40.221 -19.499 18.936 1.00 1.00 MEMB O +ATOM 13302 O11 POPC 48 38.457 -20.215 17.416 1.00 1.00 MEMB O +ATOM 13303 C1 POPC 48 37.175 -20.784 17.710 1.00 1.00 MEMB C +ATOM 13304 HA POPC 48 36.361 -20.024 17.636 1.00 1.00 MEMB H +ATOM 13305 HB POPC 48 37.154 -21.209 18.744 1.00 1.00 MEMB H +ATOM 13306 C2 POPC 48 36.852 -21.936 16.733 1.00 1.00 MEMB C +ATOM 13307 HS POPC 48 37.152 -22.850 17.284 1.00 1.00 MEMB H +ATOM 13308 O21 POPC 48 37.596 -21.753 15.494 1.00 1.00 MEMB O +ATOM 13309 C21 POPC 48 37.980 -22.917 14.987 1.00 1.00 MEMB C +ATOM 13310 O22 POPC 48 37.589 -23.973 15.404 1.00 1.00 MEMB O +ATOM 13311 C22 POPC 48 39.059 -22.754 13.878 1.00 1.00 MEMB C +ATOM 13312 H2R POPC 48 40.054 -22.724 14.289 1.00 1.00 MEMB H +ATOM 13313 H2S POPC 48 38.893 -21.783 13.446 1.00 1.00 MEMB H +ATOM 13314 C3 POPC 48 35.315 -22.015 16.483 1.00 1.00 MEMB C +ATOM 13315 HX POPC 48 34.872 -22.066 17.495 1.00 1.00 MEMB H +ATOM 13316 HY POPC 48 35.025 -22.935 15.943 1.00 1.00 MEMB H +ATOM 13317 O31 POPC 48 34.752 -20.863 15.868 1.00 1.00 MEMB O +ATOM 13318 C31 POPC 48 34.823 -20.908 14.548 1.00 1.00 MEMB C +ATOM 13319 O32 POPC 48 35.115 -21.826 13.822 1.00 1.00 MEMB O +ATOM 13320 C32 POPC 48 34.746 -19.543 14.114 1.00 1.00 MEMB C +ATOM 13321 H2X POPC 48 34.041 -18.942 14.753 1.00 1.00 MEMB H +ATOM 13322 H2Y POPC 48 34.392 -19.421 13.063 1.00 1.00 MEMB H +ATOM 13323 C23 POPC 48 38.996 -23.570 12.605 1.00 1.00 MEMB C +ATOM 13324 H3R POPC 48 38.703 -24.637 12.861 1.00 1.00 MEMB H +ATOM 13325 H3S POPC 48 39.847 -23.750 11.925 1.00 1.00 MEMB H +ATOM 13326 C24 POPC 48 37.911 -22.819 11.816 1.00 1.00 MEMB C +ATOM 13327 H4R POPC 48 37.105 -22.575 12.530 1.00 1.00 MEMB H +ATOM 13328 H4S POPC 48 37.768 -23.788 11.314 1.00 1.00 MEMB H +ATOM 13329 C25 POPC 48 37.564 -21.473 11.027 1.00 1.00 MEMB C +ATOM 13330 H5R POPC 48 38.321 -21.580 10.264 1.00 1.00 MEMB H +ATOM 13331 H5S POPC 48 37.972 -20.664 11.552 1.00 1.00 MEMB H +ATOM 13332 C26 POPC 48 36.012 -20.948 10.645 1.00 1.00 MEMB C +ATOM 13333 H6R POPC 48 35.299 -20.978 11.486 1.00 1.00 MEMB H +ATOM 13334 H6S POPC 48 35.159 -21.518 10.235 1.00 1.00 MEMB H +ATOM 13335 C27 POPC 48 35.789 -20.095 9.379 1.00 1.00 MEMB C +ATOM 13336 H7R POPC 48 35.557 -19.149 9.851 1.00 1.00 MEMB H +ATOM 13337 H7S POPC 48 34.850 -20.244 8.785 1.00 1.00 MEMB H +ATOM 13338 C28 POPC 48 36.998 -20.060 8.452 1.00 1.00 MEMB C +ATOM 13339 H8R POPC 48 37.930 -20.156 9.046 1.00 1.00 MEMB H +ATOM 13340 H8S POPC 48 37.087 -19.114 7.909 1.00 1.00 MEMB H +ATOM 13341 C29 POPC 48 37.025 -21.042 7.379 1.00 1.00 MEMB C +ATOM 13342 H91 POPC 48 37.914 -21.614 7.505 1.00 1.00 MEMB H +ATOM 13343 C210 POPC 48 36.325 -21.153 6.267 1.00 1.00 MEMB C +ATOM 13344 H101 POPC 48 36.566 -21.908 5.520 1.00 1.00 MEMB H +ATOM 13345 C211 POPC 48 35.295 -20.221 5.828 1.00 1.00 MEMB C +ATOM 13346 H11R POPC 48 34.718 -19.785 6.672 1.00 1.00 MEMB H +ATOM 13347 H11S POPC 48 34.598 -20.776 5.167 1.00 1.00 MEMB H +ATOM 13348 C212 POPC 48 36.177 -19.199 5.101 1.00 1.00 MEMB C +ATOM 13349 H12R POPC 48 36.981 -19.622 4.453 1.00 1.00 MEMB H +ATOM 13350 H12S POPC 48 36.605 -18.460 5.816 1.00 1.00 MEMB H +ATOM 13351 C213 POPC 48 35.310 -18.441 4.173 1.00 1.00 MEMB C +ATOM 13352 H13R POPC 48 34.385 -18.434 4.796 1.00 1.00 MEMB H +ATOM 13353 H13S POPC 48 35.145 -19.036 3.243 1.00 1.00 MEMB H +ATOM 13354 C214 POPC 48 35.698 -17.001 3.905 1.00 1.00 MEMB C +ATOM 13355 H14R POPC 48 35.801 -16.543 4.910 1.00 1.00 MEMB H +ATOM 13356 H14S POPC 48 34.944 -16.363 3.411 1.00 1.00 MEMB H +ATOM 13357 C215 POPC 48 36.923 -16.895 3.012 1.00 1.00 MEMB C +ATOM 13358 H15R POPC 48 37.705 -17.566 3.417 1.00 1.00 MEMB H +ATOM 13359 H15S POPC 48 37.310 -15.868 3.089 1.00 1.00 MEMB H +ATOM 13360 C216 POPC 48 36.617 -17.168 1.528 1.00 1.00 MEMB C +ATOM 13361 H16R POPC 48 35.763 -16.541 1.180 1.00 1.00 MEMB H +ATOM 13362 H16S POPC 48 36.334 -18.235 1.409 1.00 1.00 MEMB H +ATOM 13363 C217 POPC 48 37.814 -16.906 0.617 1.00 1.00 MEMB C +ATOM 13364 H17R POPC 48 38.063 -15.825 0.691 1.00 1.00 MEMB H +ATOM 13365 H17S POPC 48 37.529 -17.109 -0.441 1.00 1.00 MEMB H +ATOM 13366 C218 POPC 48 39.014 -17.776 0.997 1.00 1.00 MEMB C +ATOM 13367 H18R POPC 48 38.676 -18.828 1.121 1.00 1.00 MEMB H +ATOM 13368 H18S POPC 48 39.450 -17.433 1.959 1.00 1.00 MEMB H +ATOM 13369 H18T POPC 48 39.815 -17.752 0.229 1.00 1.00 MEMB H +ATOM 13370 C33 POPC 48 36.253 -19.216 14.394 1.00 1.00 MEMB C +ATOM 13371 H3X POPC 48 36.557 -19.085 15.443 1.00 1.00 MEMB H +ATOM 13372 H3Y POPC 48 35.834 -18.330 13.974 1.00 1.00 MEMB H +ATOM 13373 C34 POPC 48 37.485 -19.628 13.491 1.00 1.00 MEMB C +ATOM 13374 H4X POPC 48 36.758 -19.614 12.697 1.00 1.00 MEMB H +ATOM 13375 H4Y POPC 48 37.542 -20.673 13.465 1.00 1.00 MEMB H +ATOM 13376 C35 POPC 48 38.939 -18.901 13.120 1.00 1.00 MEMB C +ATOM 13377 H5X POPC 48 39.452 -18.441 13.967 1.00 1.00 MEMB H +ATOM 13378 H5Y POPC 48 38.955 -17.995 12.497 1.00 1.00 MEMB H +ATOM 13379 C36 POPC 48 39.814 -19.159 11.874 1.00 1.00 MEMB C +ATOM 13380 H6X POPC 48 39.351 -19.081 10.846 1.00 1.00 MEMB H +ATOM 13381 H6Y POPC 48 40.048 -20.204 12.066 1.00 1.00 MEMB H +ATOM 13382 C37 POPC 48 40.990 -18.144 11.815 1.00 1.00 MEMB C +ATOM 13383 H7X POPC 48 41.528 -18.262 12.777 1.00 1.00 MEMB H +ATOM 13384 H7Y POPC 48 40.683 -17.064 11.773 1.00 1.00 MEMB H +ATOM 13385 C38 POPC 48 41.821 -18.455 10.584 1.00 1.00 MEMB C +ATOM 13386 H8X POPC 48 42.752 -17.859 10.627 1.00 1.00 MEMB H +ATOM 13387 H8Y POPC 48 41.262 -18.120 9.679 1.00 1.00 MEMB H +ATOM 13388 C39 POPC 48 42.109 -19.964 10.527 1.00 1.00 MEMB C +ATOM 13389 H9X POPC 48 41.232 -20.613 10.705 1.00 1.00 MEMB H +ATOM 13390 H9Y POPC 48 42.817 -20.191 11.350 1.00 1.00 MEMB H +ATOM 13391 C310 POPC 48 42.577 -20.497 9.180 1.00 1.00 MEMB C +ATOM 13392 H10X POPC 48 43.048 -21.487 9.380 1.00 1.00 MEMB H +ATOM 13393 H10Y POPC 48 43.351 -19.821 8.768 1.00 1.00 MEMB H +ATOM 13394 C311 POPC 48 41.404 -20.726 8.198 1.00 1.00 MEMB C +ATOM 13395 H11X POPC 48 40.792 -19.802 8.123 1.00 1.00 MEMB H +ATOM 13396 H11Y POPC 48 40.750 -21.514 8.642 1.00 1.00 MEMB H +ATOM 13397 C312 POPC 48 41.898 -21.178 6.807 1.00 1.00 MEMB C +ATOM 13398 H12X POPC 48 42.501 -22.100 6.995 1.00 1.00 MEMB H +ATOM 13399 H12Y POPC 48 42.557 -20.414 6.356 1.00 1.00 MEMB H +ATOM 13400 C313 POPC 48 40.836 -21.611 5.777 1.00 1.00 MEMB C +ATOM 13401 H13X POPC 48 40.234 -22.296 6.379 1.00 1.00 MEMB H +ATOM 13402 H13Y POPC 48 41.309 -22.249 5.000 1.00 1.00 MEMB H +ATOM 13403 C314 POPC 48 39.986 -20.541 5.047 1.00 1.00 MEMB C +ATOM 13404 H14X POPC 48 39.321 -20.037 5.782 1.00 1.00 MEMB H +ATOM 13405 H14Y POPC 48 39.317 -21.026 4.298 1.00 1.00 MEMB H +ATOM 13406 C315 POPC 48 40.759 -19.446 4.283 1.00 1.00 MEMB C +ATOM 13407 H15X POPC 48 41.491 -18.983 4.978 1.00 1.00 MEMB H +ATOM 13408 H15Y POPC 48 40.013 -18.660 4.015 1.00 1.00 MEMB H +ATOM 13409 C316 POPC 48 41.479 -19.857 2.989 1.00 1.00 MEMB C +ATOM 13410 H16X POPC 48 42.017 -18.978 2.566 1.00 1.00 MEMB H +ATOM 13411 H16Y POPC 48 40.764 -20.216 2.218 1.00 1.00 MEMB H +ATOM 13412 H16Z POPC 48 42.228 -20.653 3.181 1.00 1.00 MEMB H +ATOM 13413 N POPC 49 12.669 -42.410 20.844 1.00 1.00 MEMB N +ATOM 13414 C12 POPC 49 11.687 -41.273 20.595 1.00 1.00 MEMB C +ATOM 13415 H12A POPC 49 11.973 -40.401 21.175 1.00 1.00 MEMB H +ATOM 13416 H12B POPC 49 10.695 -41.578 20.915 1.00 1.00 MEMB H +ATOM 13417 C13 POPC 49 12.930 -42.620 22.302 1.00 1.00 MEMB C +ATOM 13418 H13A POPC 49 13.419 -41.759 22.773 1.00 1.00 MEMB H +ATOM 13419 H13B POPC 49 12.018 -42.841 22.845 1.00 1.00 MEMB H +ATOM 13420 H13C POPC 49 13.604 -43.458 22.450 1.00 1.00 MEMB H +ATOM 13421 C14 POPC 49 12.008 -43.646 20.357 1.00 1.00 MEMB C +ATOM 13422 H14A POPC 49 11.279 -44.049 21.073 1.00 1.00 MEMB H +ATOM 13423 H14B POPC 49 11.403 -43.386 19.492 1.00 1.00 MEMB H +ATOM 13424 H14C POPC 49 12.713 -44.448 20.258 1.00 1.00 MEMB H +ATOM 13425 C15 POPC 49 13.984 -42.044 20.196 1.00 1.00 MEMB C +ATOM 13426 H15A POPC 49 14.311 -41.061 20.582 1.00 1.00 MEMB H +ATOM 13427 H15B POPC 49 13.847 -41.745 19.150 1.00 1.00 MEMB H +ATOM 13428 H15C POPC 49 14.797 -42.722 20.349 1.00 1.00 MEMB H +ATOM 13429 C11 POPC 49 11.530 -40.803 19.126 1.00 1.00 MEMB C +ATOM 13430 H11A POPC 49 10.768 -39.983 19.127 1.00 1.00 MEMB H +ATOM 13431 H11B POPC 49 11.130 -41.622 18.491 1.00 1.00 MEMB H +ATOM 13432 P POPC 49 12.705 -39.570 17.196 1.00 1.00 MEMB P +ATOM 13433 O13 POPC 49 14.067 -39.334 16.683 1.00 1.00 MEMB O +ATOM 13434 O14 POPC 49 11.715 -38.491 17.298 1.00 1.00 MEMB O +ATOM 13435 O12 POPC 49 12.764 -40.346 18.583 1.00 1.00 MEMB O +ATOM 13436 O11 POPC 49 12.120 -40.733 16.326 1.00 1.00 MEMB O +ATOM 13437 C1 POPC 49 12.946 -41.873 16.131 1.00 1.00 MEMB C +ATOM 13438 HA POPC 49 12.541 -42.576 16.845 1.00 1.00 MEMB H +ATOM 13439 HB POPC 49 14.042 -41.687 16.287 1.00 1.00 MEMB H +ATOM 13440 C2 POPC 49 12.757 -42.535 14.753 1.00 1.00 MEMB C +ATOM 13441 HS POPC 49 13.667 -43.099 14.448 1.00 1.00 MEMB H +ATOM 13442 O21 POPC 49 12.410 -41.535 13.803 1.00 1.00 MEMB O +ATOM 13443 C21 POPC 49 13.448 -40.819 13.464 1.00 1.00 MEMB C +ATOM 13444 O22 POPC 49 14.617 -41.123 13.654 1.00 1.00 MEMB O +ATOM 13445 C22 POPC 49 12.929 -39.613 12.745 1.00 1.00 MEMB C +ATOM 13446 H2R POPC 49 12.405 -38.961 13.479 1.00 1.00 MEMB H +ATOM 13447 H2S POPC 49 12.210 -39.902 11.955 1.00 1.00 MEMB H +ATOM 13448 C3 POPC 49 11.621 -43.561 14.827 1.00 1.00 MEMB C +ATOM 13449 HX POPC 49 10.864 -43.036 15.477 1.00 1.00 MEMB H +ATOM 13450 HY POPC 49 11.865 -44.466 15.407 1.00 1.00 MEMB H +ATOM 13451 O31 POPC 49 11.253 -43.966 13.480 1.00 1.00 MEMB O +ATOM 13452 C31 POPC 49 10.112 -43.346 13.138 1.00 1.00 MEMB C +ATOM 13453 O32 POPC 49 9.479 -42.691 13.948 1.00 1.00 MEMB O +ATOM 13454 C32 POPC 49 9.760 -43.602 11.643 1.00 1.00 MEMB C +ATOM 13455 H2X POPC 49 8.763 -44.043 11.527 1.00 1.00 MEMB H +ATOM 13456 H2Y POPC 49 10.452 -44.318 11.176 1.00 1.00 MEMB H +ATOM 13457 C23 POPC 49 14.055 -38.875 12.053 1.00 1.00 MEMB C +ATOM 13458 H3R POPC 49 14.859 -38.566 12.767 1.00 1.00 MEMB H +ATOM 13459 H3S POPC 49 13.433 -38.022 11.761 1.00 1.00 MEMB H +ATOM 13460 C24 POPC 49 14.603 -39.602 10.806 1.00 1.00 MEMB C +ATOM 13461 H4R POPC 49 14.388 -40.683 10.899 1.00 1.00 MEMB H +ATOM 13462 H4S POPC 49 15.708 -39.450 10.782 1.00 1.00 MEMB H +ATOM 13463 C25 POPC 49 14.011 -39.198 9.434 1.00 1.00 MEMB C +ATOM 13464 H5R POPC 49 12.936 -38.915 9.492 1.00 1.00 MEMB H +ATOM 13465 H5S POPC 49 14.184 -39.936 8.629 1.00 1.00 MEMB H +ATOM 13466 C26 POPC 49 14.774 -38.125 8.753 1.00 1.00 MEMB C +ATOM 13467 H6R POPC 49 15.463 -37.325 8.998 1.00 1.00 MEMB H +ATOM 13468 H6S POPC 49 14.797 -37.731 9.786 1.00 1.00 MEMB H +ATOM 13469 C27 POPC 49 14.211 -37.675 7.342 1.00 1.00 MEMB C +ATOM 13470 H7R POPC 49 14.900 -38.110 6.622 1.00 1.00 MEMB H +ATOM 13471 H7S POPC 49 14.916 -36.814 7.275 1.00 1.00 MEMB H +ATOM 13472 C28 POPC 49 12.625 -37.333 6.745 1.00 1.00 MEMB C +ATOM 13473 H8R POPC 49 11.775 -36.878 7.246 1.00 1.00 MEMB H +ATOM 13474 H8S POPC 49 12.083 -38.281 6.690 1.00 1.00 MEMB H +ATOM 13475 C29 POPC 49 12.340 -36.301 5.623 1.00 1.00 MEMB C +ATOM 13476 H91 POPC 49 11.866 -35.288 5.791 1.00 1.00 MEMB H +ATOM 13477 C210 POPC 49 12.842 -36.501 4.442 1.00 1.00 MEMB C +ATOM 13478 H101 POPC 49 12.984 -35.663 3.733 1.00 1.00 MEMB H +ATOM 13479 C211 POPC 49 13.622 -37.757 4.316 1.00 1.00 MEMB C +ATOM 13480 H11R POPC 49 12.979 -38.365 3.685 1.00 1.00 MEMB H +ATOM 13481 H11S POPC 49 13.674 -38.460 5.172 1.00 1.00 MEMB H +ATOM 13482 C212 POPC 49 15.082 -37.642 3.926 1.00 1.00 MEMB C +ATOM 13483 H12R POPC 49 15.675 -37.184 4.756 1.00 1.00 MEMB H +ATOM 13484 H12S POPC 49 15.183 -36.992 3.039 1.00 1.00 MEMB H +ATOM 13485 C213 POPC 49 15.609 -39.051 3.641 1.00 1.00 MEMB C +ATOM 13486 H13R POPC 49 15.242 -39.760 4.420 1.00 1.00 MEMB H +ATOM 13487 H13S POPC 49 16.716 -39.041 3.680 1.00 1.00 MEMB H +ATOM 13488 C214 POPC 49 15.198 -39.571 2.264 1.00 1.00 MEMB C +ATOM 13489 H14R POPC 49 14.118 -39.412 2.058 1.00 1.00 MEMB H +ATOM 13490 H14S POPC 49 15.408 -40.662 2.198 1.00 1.00 MEMB H +ATOM 13491 C215 POPC 49 16.007 -38.940 1.147 1.00 1.00 MEMB C +ATOM 13492 H15R POPC 49 17.088 -39.053 1.404 1.00 1.00 MEMB H +ATOM 13493 H15S POPC 49 15.834 -37.840 1.108 1.00 1.00 MEMB H +ATOM 13494 C216 POPC 49 15.671 -39.666 -0.176 1.00 1.00 MEMB C +ATOM 13495 H16R POPC 49 15.779 -40.752 -0.003 1.00 1.00 MEMB H +ATOM 13496 H16S POPC 49 16.359 -39.565 -1.035 1.00 1.00 MEMB H +ATOM 13497 C217 POPC 49 14.328 -39.276 -0.794 1.00 1.00 MEMB C +ATOM 13498 H17R POPC 49 13.613 -40.047 -0.441 1.00 1.00 MEMB H +ATOM 13499 H17S POPC 49 14.450 -39.396 -1.900 1.00 1.00 MEMB H +ATOM 13500 C218 POPC 49 13.698 -37.904 -0.475 1.00 1.00 MEMB C +ATOM 13501 H18R POPC 49 14.330 -37.014 -0.501 1.00 1.00 MEMB H +ATOM 13502 H18S POPC 49 13.312 -37.882 0.555 1.00 1.00 MEMB H +ATOM 13503 H18T POPC 49 12.890 -37.700 -1.200 1.00 1.00 MEMB H +ATOM 13504 C33 POPC 49 9.228 -42.440 10.840 1.00 1.00 MEMB C +ATOM 13505 H3X POPC 49 8.283 -42.082 11.295 1.00 1.00 MEMB H +ATOM 13506 H3Y POPC 49 8.975 -42.829 9.832 1.00 1.00 MEMB H +ATOM 13507 C34 POPC 49 10.201 -41.329 10.835 1.00 1.00 MEMB C +ATOM 13508 H4X POPC 49 10.536 -41.191 11.889 1.00 1.00 MEMB H +ATOM 13509 H4Y POPC 49 9.663 -40.411 10.525 1.00 1.00 MEMB H +ATOM 13510 C35 POPC 49 11.361 -41.711 9.928 1.00 1.00 MEMB C +ATOM 13511 H5X POPC 49 11.762 -42.705 10.231 1.00 1.00 MEMB H +ATOM 13512 H5Y POPC 49 12.151 -40.957 10.086 1.00 1.00 MEMB H +ATOM 13513 C36 POPC 49 10.964 -41.785 8.451 1.00 1.00 MEMB C +ATOM 13514 H6X POPC 49 10.509 -40.816 8.146 1.00 1.00 MEMB H +ATOM 13515 H6Y POPC 49 10.188 -42.567 8.291 1.00 1.00 MEMB H +ATOM 13516 C37 POPC 49 12.131 -42.154 7.526 1.00 1.00 MEMB C +ATOM 13517 H7X POPC 49 12.314 -43.247 7.641 1.00 1.00 MEMB H +ATOM 13518 H7Y POPC 49 13.059 -41.630 7.843 1.00 1.00 MEMB H +ATOM 13519 C38 POPC 49 11.769 -41.808 6.069 1.00 1.00 MEMB C +ATOM 13520 H8X POPC 49 11.840 -40.706 5.939 1.00 1.00 MEMB H +ATOM 13521 H8Y POPC 49 10.703 -42.107 5.954 1.00 1.00 MEMB H +ATOM 13522 C39 POPC 49 12.587 -42.542 4.991 1.00 1.00 MEMB C +ATOM 13523 H9X POPC 49 12.361 -43.624 5.107 1.00 1.00 MEMB H +ATOM 13524 H9Y POPC 49 13.676 -42.403 5.180 1.00 1.00 MEMB H +ATOM 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13572 HA POPC 50 -16.100 -39.086 16.770 1.00 1.00 MEMB H +ATOM 13573 HB POPC 50 -14.667 -39.869 17.274 1.00 1.00 MEMB H +ATOM 13574 C2 POPC 50 -14.335 -38.468 15.643 1.00 1.00 MEMB C +ATOM 13575 HS POPC 50 -13.272 -38.219 15.782 1.00 1.00 MEMB H +ATOM 13576 O21 POPC 50 -15.043 -37.295 15.249 1.00 1.00 MEMB O +ATOM 13577 C21 POPC 50 -14.516 -36.161 15.687 1.00 1.00 MEMB C +ATOM 13578 O22 POPC 50 -13.656 -35.966 16.514 1.00 1.00 MEMB O +ATOM 13579 C22 POPC 50 -15.010 -35.061 14.871 1.00 1.00 MEMB C +ATOM 13580 H2R POPC 50 -15.295 -34.414 15.724 1.00 1.00 MEMB H +ATOM 13581 H2S POPC 50 -15.976 -35.305 14.387 1.00 1.00 MEMB H +ATOM 13582 C3 POPC 50 -14.386 -39.707 14.614 1.00 1.00 MEMB C +ATOM 13583 HX POPC 50 -15.434 -40.026 14.577 1.00 1.00 MEMB H +ATOM 13584 HY POPC 50 -13.968 -40.563 15.147 1.00 1.00 MEMB H +ATOM 13585 O31 POPC 50 -13.652 -39.615 13.336 1.00 1.00 MEMB O +ATOM 13586 C31 POPC 50 -13.862 -40.497 12.257 1.00 1.00 MEMB C +ATOM 13587 O32 POPC 50 -14.422 -41.557 12.374 1.00 1.00 MEMB O +ATOM 13588 C32 POPC 50 -13.540 -39.811 10.849 1.00 1.00 MEMB C +ATOM 13589 H2X POPC 50 -12.458 -39.678 10.795 1.00 1.00 MEMB H +ATOM 13590 H2Y POPC 50 -13.870 -38.766 10.667 1.00 1.00 MEMB H +ATOM 13591 C23 POPC 50 -13.924 -34.241 14.060 1.00 1.00 MEMB C +ATOM 13592 H3R POPC 50 -13.279 -33.684 14.759 1.00 1.00 MEMB H +ATOM 13593 H3S POPC 50 -14.290 -33.387 13.468 1.00 1.00 MEMB H +ATOM 13594 C24 POPC 50 -13.283 -34.979 12.914 1.00 1.00 MEMB C +ATOM 13595 H4R POPC 50 -14.018 -35.277 12.171 1.00 1.00 MEMB H +ATOM 13596 H4S POPC 50 -12.798 -35.888 13.304 1.00 1.00 MEMB H +ATOM 13597 C25 POPC 50 -12.518 -34.090 11.946 1.00 1.00 MEMB C +ATOM 13598 H5R POPC 50 -11.748 -33.617 12.572 1.00 1.00 MEMB H +ATOM 13599 H5S POPC 50 -13.143 -33.265 11.534 1.00 1.00 MEMB H +ATOM 13600 C26 POPC 50 -11.943 -34.925 10.787 1.00 1.00 MEMB C +ATOM 13601 H6R POPC 50 -11.445 -35.813 11.242 1.00 1.00 MEMB H +ATOM 13602 H6S POPC 50 -11.176 -34.291 10.295 1.00 1.00 MEMB H +ATOM 13603 C27 POPC 50 -12.881 -35.432 9.667 1.00 1.00 MEMB C +ATOM 13604 H7R POPC 50 -13.630 -36.141 10.062 1.00 1.00 MEMB H +ATOM 13605 H7S POPC 50 -12.246 -36.019 8.963 1.00 1.00 MEMB H +ATOM 13606 C28 POPC 50 -13.611 -34.322 8.889 1.00 1.00 MEMB C +ATOM 13607 H8R POPC 50 -12.879 -33.530 8.618 1.00 1.00 MEMB H +ATOM 13608 H8S POPC 50 -14.341 -33.859 9.586 1.00 1.00 MEMB H +ATOM 13609 C29 POPC 50 -14.362 -34.804 7.671 1.00 1.00 MEMB C +ATOM 13610 H91 POPC 50 -15.445 -34.923 7.820 1.00 1.00 MEMB H +ATOM 13611 C210 POPC 50 -13.854 -35.067 6.455 1.00 1.00 MEMB C +ATOM 13612 H101 POPC 50 -14.551 -35.309 5.634 1.00 1.00 MEMB H +ATOM 13613 C211 POPC 50 -12.409 -34.934 6.032 1.00 1.00 MEMB C +ATOM 13614 H11R POPC 50 -11.846 -35.887 6.042 1.00 1.00 MEMB H +ATOM 13615 H11S POPC 50 -11.862 -34.178 6.640 1.00 1.00 MEMB H +ATOM 13616 C212 POPC 50 -12.374 -34.460 4.595 1.00 1.00 MEMB C +ATOM 13617 H12R POPC 50 -11.342 -34.159 4.294 1.00 1.00 MEMB H +ATOM 13618 H12S POPC 50 -12.986 -33.539 4.635 1.00 1.00 MEMB H +ATOM 13619 C213 POPC 50 -12.983 -35.432 3.551 1.00 1.00 MEMB C +ATOM 13620 H13R POPC 50 -14.073 -35.263 3.429 1.00 1.00 MEMB H +ATOM 13621 H13S POPC 50 -12.762 -36.465 3.882 1.00 1.00 MEMB H +ATOM 13622 C214 POPC 50 -12.392 -35.286 2.165 1.00 1.00 MEMB C +ATOM 13623 H14R POPC 50 -11.431 -34.773 2.310 1.00 1.00 MEMB H +ATOM 13624 H14S POPC 50 -12.613 -34.488 1.550 1.00 1.00 MEMB H +ATOM 13625 C215 POPC 50 -12.814 -36.284 1.075 1.00 1.00 MEMB C +ATOM 13626 H15R POPC 50 -13.877 -36.504 0.967 1.00 1.00 MEMB H +ATOM 13627 H15S POPC 50 -12.471 -37.223 1.557 1.00 1.00 MEMB H +ATOM 13628 C216 POPC 50 -12.197 -35.922 -0.325 1.00 1.00 MEMB C +ATOM 13629 H16R POPC 50 -11.198 -35.428 -0.260 1.00 1.00 MEMB H +ATOM 13630 H16S POPC 50 -12.785 -35.193 -0.907 1.00 1.00 MEMB H +ATOM 13631 C217 POPC 50 -12.048 -37.150 -1.195 1.00 1.00 MEMB C +ATOM 13632 H17R POPC 50 -13.028 -37.622 -1.312 1.00 1.00 MEMB H +ATOM 13633 H17S POPC 50 -11.481 -37.912 -0.587 1.00 1.00 MEMB H +ATOM 13634 C218 POPC 50 -11.389 -36.857 -2.577 1.00 1.00 MEMB C +ATOM 13635 H18R POPC 50 -10.587 -36.092 -2.576 1.00 1.00 MEMB H +ATOM 13636 H18S POPC 50 -12.049 -36.788 -3.439 1.00 1.00 MEMB H +ATOM 13637 H18T POPC 50 -10.686 -37.650 -2.783 1.00 1.00 MEMB H +ATOM 13638 C33 POPC 50 -14.229 -40.495 9.636 1.00 1.00 MEMB C +ATOM 13639 H3X POPC 50 -15.301 -40.228 9.458 1.00 1.00 MEMB H +ATOM 13640 H3Y POPC 50 -14.234 -41.583 9.860 1.00 1.00 MEMB H +ATOM 13641 C34 POPC 50 -13.409 -40.235 8.372 1.00 1.00 MEMB C +ATOM 13642 H4X POPC 50 -13.632 -41.061 7.665 1.00 1.00 MEMB H +ATOM 13643 H4Y POPC 50 -12.345 -40.315 8.690 1.00 1.00 MEMB H +ATOM 13644 C35 POPC 50 -13.574 -38.866 7.677 1.00 1.00 MEMB C +ATOM 13645 H5X POPC 50 -13.251 -38.051 8.364 1.00 1.00 MEMB H +ATOM 13646 H5Y POPC 50 -14.632 -38.676 7.395 1.00 1.00 MEMB H +ATOM 13647 C36 POPC 50 -12.682 -38.736 6.434 1.00 1.00 MEMB C +ATOM 13648 H6X POPC 50 -11.633 -38.976 6.719 1.00 1.00 MEMB H +ATOM 13649 H6Y POPC 50 -12.693 -37.690 6.073 1.00 1.00 MEMB H +ATOM 13650 C37 POPC 50 -13.103 -39.628 5.265 1.00 1.00 MEMB C +ATOM 13651 H7X POPC 50 -14.121 -39.366 4.909 1.00 1.00 MEMB H +ATOM 13652 H7Y POPC 50 -13.107 -40.681 5.619 1.00 1.00 MEMB H +ATOM 13653 C38 POPC 50 -12.139 -39.472 4.096 1.00 1.00 MEMB C +ATOM 13654 H8X POPC 50 -11.127 -39.354 4.536 1.00 1.00 MEMB H +ATOM 13655 H8Y POPC 50 -12.321 -38.525 3.551 1.00 1.00 MEMB H +ATOM 13656 C39 POPC 50 -12.143 -40.657 3.126 1.00 1.00 MEMB C +ATOM 13657 H9X POPC 50 -11.740 -41.565 3.632 1.00 1.00 MEMB H +ATOM 13658 H9Y POPC 50 -11.462 -40.386 2.283 1.00 1.00 MEMB H +ATOM 13659 C310 POPC 50 -13.457 -41.064 2.493 1.00 1.00 MEMB C +ATOM 13660 H10X POPC 50 -13.898 -40.163 2.022 1.00 1.00 MEMB H +ATOM 13661 H10Y POPC 50 -14.204 -41.340 3.247 1.00 1.00 MEMB H +ATOM 13662 C311 POPC 50 -13.191 -42.274 1.567 1.00 1.00 MEMB C +ATOM 13663 H11X POPC 50 -14.150 -42.635 1.135 1.00 1.00 MEMB H +ATOM 13664 H11Y POPC 50 -12.685 -43.098 2.099 1.00 1.00 MEMB H +ATOM 13665 C312 POPC 50 -12.298 -41.901 0.423 1.00 1.00 MEMB C +ATOM 13666 H12X POPC 50 -12.173 -42.659 -0.382 1.00 1.00 MEMB H +ATOM 13667 H12Y POPC 50 -11.248 -41.668 0.720 1.00 1.00 MEMB H +ATOM 13668 C313 POPC 50 -12.984 -40.682 -0.109 1.00 1.00 MEMB C +ATOM 13669 H13X POPC 50 -12.050 -40.244 -0.397 1.00 1.00 MEMB H +ATOM 13670 H13Y POPC 50 -13.173 -39.728 0.396 1.00 1.00 MEMB H +ATOM 13671 C314 POPC 50 -14.250 -40.994 -0.911 1.00 1.00 MEMB C +ATOM 13672 H14X POPC 50 -14.489 -40.128 -1.545 1.00 1.00 MEMB H +ATOM 13673 H14Y POPC 50 -15.098 -41.213 -0.224 1.00 1.00 MEMB H +ATOM 13674 C315 POPC 50 -14.191 -42.089 -1.922 1.00 1.00 MEMB C +ATOM 13675 H15X POPC 50 -13.635 -43.028 -1.791 1.00 1.00 MEMB H +ATOM 13676 H15Y POPC 50 -14.027 -41.708 -2.870 1.00 1.00 MEMB H +ATOM 13677 C316 POPC 50 -15.306 -42.233 -2.799 1.00 1.00 MEMB C +ATOM 13678 H16X POPC 50 -15.587 -42.952 -2.067 1.00 1.00 MEMB H +ATOM 13679 H16Y POPC 50 -15.105 -42.860 -3.717 1.00 1.00 MEMB H +ATOM 13680 H16Z POPC 50 -16.043 -41.392 -2.945 1.00 1.00 MEMB H +ATOM 13681 N POPC 51 -35.926 31.861 20.078 1.00 1.00 MEMB N +ATOM 13682 C12 POPC 51 -36.001 33.233 19.407 1.00 1.00 MEMB C +ATOM 13683 H12A POPC 51 -36.955 33.687 19.634 1.00 1.00 MEMB H +ATOM 13684 H12B POPC 51 -35.937 33.102 18.328 1.00 1.00 MEMB H +ATOM 13685 C13 POPC 51 -36.063 31.948 21.566 1.00 1.00 MEMB C +ATOM 13686 H13A POPC 51 -37.006 32.382 21.875 1.00 1.00 MEMB H +ATOM 13687 H13B POPC 51 -35.920 30.978 22.032 1.00 1.00 MEMB H +ATOM 13688 H13C POPC 51 -35.255 32.568 21.959 1.00 1.00 MEMB H +ATOM 13689 C14 POPC 51 -36.942 30.920 19.506 1.00 1.00 MEMB C +ATOM 13690 H14A POPC 51 -36.825 30.825 18.433 1.00 1.00 MEMB H +ATOM 13691 H14B POPC 51 -36.806 29.927 19.934 1.00 1.00 MEMB H +ATOM 13692 H14C POPC 51 -37.952 31.240 19.745 1.00 1.00 MEMB H +ATOM 13693 C15 POPC 51 -34.564 31.287 19.803 1.00 1.00 MEMB C +ATOM 13694 H15A POPC 51 -34.295 31.421 18.751 1.00 1.00 MEMB H +ATOM 13695 H15B POPC 51 -34.440 30.257 20.092 1.00 1.00 MEMB H +ATOM 13696 H15C POPC 51 -33.823 31.872 20.345 1.00 1.00 MEMB H +ATOM 13697 C11 POPC 51 -34.903 34.287 19.743 1.00 1.00 MEMB C +ATOM 13698 H11A POPC 51 -34.892 34.444 20.838 1.00 1.00 MEMB H +ATOM 13699 H11B POPC 51 -35.209 35.269 19.293 1.00 1.00 MEMB H +ATOM 13700 P POPC 51 -33.108 33.893 17.847 1.00 1.00 MEMB P +ATOM 13701 O13 POPC 51 -33.769 32.761 17.179 1.00 1.00 MEMB O +ATOM 13702 O14 POPC 51 -31.641 34.058 17.706 1.00 1.00 MEMB O +ATOM 13703 O12 POPC 51 -33.577 33.886 19.362 1.00 1.00 MEMB O +ATOM 13704 O11 POPC 51 -33.845 35.168 17.399 1.00 1.00 MEMB O +ATOM 13705 C1 POPC 51 -33.016 36.155 16.871 1.00 1.00 MEMB C +ATOM 13706 HA POPC 51 -32.081 36.382 17.452 1.00 1.00 MEMB H +ATOM 13707 HB POPC 51 -33.585 37.003 17.165 1.00 1.00 MEMB H +ATOM 13708 C2 POPC 51 -32.800 35.890 15.326 1.00 1.00 MEMB C +ATOM 13709 HS POPC 51 -33.133 36.857 14.819 1.00 1.00 MEMB H +ATOM 13710 O21 POPC 51 -33.236 34.670 14.743 1.00 1.00 MEMB O +ATOM 13711 C21 POPC 51 -34.428 34.856 14.451 1.00 1.00 MEMB C +ATOM 13712 O22 POPC 51 -35.059 35.840 14.653 1.00 1.00 MEMB O +ATOM 13713 C22 POPC 51 -35.073 33.725 13.845 1.00 1.00 MEMB C +ATOM 13714 H2R POPC 51 -35.171 33.043 14.709 1.00 1.00 MEMB H +ATOM 13715 H2S POPC 51 -34.398 33.412 13.022 1.00 1.00 MEMB H +ATOM 13716 C3 POPC 51 -31.459 35.794 14.870 1.00 1.00 MEMB C +ATOM 13717 HX POPC 51 -30.909 34.885 15.190 1.00 1.00 MEMB H +ATOM 13718 HY POPC 51 -31.276 36.570 15.618 1.00 1.00 MEMB H +ATOM 13719 O31 POPC 51 -31.284 36.236 13.491 1.00 1.00 MEMB O +ATOM 13720 C31 POPC 51 -30.736 35.366 12.729 1.00 1.00 MEMB C +ATOM 13721 O32 POPC 51 -30.376 34.251 13.068 1.00 1.00 MEMB O +ATOM 13722 C32 POPC 51 -30.614 35.932 11.322 1.00 1.00 MEMB C +ATOM 13723 H2X POPC 51 -29.568 36.277 11.185 1.00 1.00 MEMB H +ATOM 13724 H2Y POPC 51 -31.283 36.808 11.170 1.00 1.00 MEMB H +ATOM 13725 C23 POPC 51 -36.376 34.229 13.233 1.00 1.00 MEMB C +ATOM 13726 H3R POPC 51 -37.035 34.882 13.873 1.00 1.00 MEMB H +ATOM 13727 H3S POPC 51 -36.987 33.333 13.027 1.00 1.00 MEMB H +ATOM 13728 C24 POPC 51 -35.946 34.887 11.911 1.00 1.00 MEMB C +ATOM 13729 H4R POPC 51 -35.221 34.309 11.326 1.00 1.00 MEMB H +ATOM 13730 H4S POPC 51 -35.512 35.893 12.148 1.00 1.00 MEMB H +ATOM 13731 C25 POPC 51 -37.094 35.040 10.986 1.00 1.00 MEMB C +ATOM 13732 H5R POPC 51 -37.530 35.666 11.782 1.00 1.00 MEMB H +ATOM 13733 H5S POPC 51 -37.853 34.232 10.924 1.00 1.00 MEMB H +ATOM 13734 C26 POPC 51 -36.816 35.663 9.577 1.00 1.00 MEMB C +ATOM 13735 H6R POPC 51 -37.639 36.327 9.242 1.00 1.00 MEMB H +ATOM 13736 H6S POPC 51 -36.738 34.895 8.798 1.00 1.00 MEMB H +ATOM 13737 C27 POPC 51 -35.827 36.761 9.342 1.00 1.00 MEMB C +ATOM 13738 H7R POPC 51 -35.017 36.747 10.088 1.00 1.00 MEMB H +ATOM 13739 H7S POPC 51 -36.414 37.623 9.611 1.00 1.00 MEMB H +ATOM 13740 C28 POPC 51 -35.655 37.305 7.886 1.00 1.00 MEMB C +ATOM 13741 H8R POPC 51 -35.481 36.406 7.273 1.00 1.00 MEMB H +ATOM 13742 H8S POPC 51 -34.688 37.854 7.914 1.00 1.00 MEMB H +ATOM 13743 C29 POPC 51 -36.722 38.286 7.319 1.00 1.00 MEMB C +ATOM 13744 H91 POPC 51 -36.848 39.299 7.746 1.00 1.00 MEMB H +ATOM 13745 C210 POPC 51 -37.598 38.042 6.376 1.00 1.00 MEMB C +ATOM 13746 H101 POPC 51 -38.256 38.848 6.040 1.00 1.00 MEMB H +ATOM 13747 C211 POPC 51 -37.640 36.717 5.734 1.00 1.00 MEMB C +ATOM 13748 H11R POPC 51 -37.487 35.936 6.512 1.00 1.00 MEMB H +ATOM 13749 H11S POPC 51 -36.783 36.682 5.033 1.00 1.00 MEMB H +ATOM 13750 C212 POPC 51 -38.948 36.388 5.033 1.00 1.00 MEMB C +ATOM 13751 H12R POPC 51 -39.253 37.210 4.360 1.00 1.00 MEMB H +ATOM 13752 H12S POPC 51 -39.779 36.378 5.741 1.00 1.00 MEMB H +ATOM 13753 C213 POPC 51 -38.901 34.973 4.408 1.00 1.00 MEMB C +ATOM 13754 H13R POPC 51 -39.880 34.872 3.873 1.00 1.00 MEMB H +ATOM 13755 H13S POPC 51 -38.865 34.197 5.190 1.00 1.00 MEMB H +ATOM 13756 C214 POPC 51 -37.640 34.689 3.538 1.00 1.00 MEMB C +ATOM 13757 H14R POPC 51 -36.664 34.535 3.979 1.00 1.00 MEMB H +ATOM 13758 H14S POPC 51 -37.349 35.720 3.295 1.00 1.00 MEMB H +ATOM 13759 C215 POPC 51 -37.873 33.705 2.342 1.00 1.00 MEMB C +ATOM 13760 H15R POPC 51 -38.905 33.867 1.918 1.00 1.00 MEMB H +ATOM 13761 H15S POPC 51 -38.018 32.712 2.802 1.00 1.00 MEMB H +ATOM 13762 C216 POPC 51 -36.664 33.559 1.270 1.00 1.00 MEMB C +ATOM 13763 H16R POPC 51 -37.005 32.718 0.611 1.00 1.00 MEMB H +ATOM 13764 H16S POPC 51 -35.764 33.464 1.853 1.00 1.00 MEMB H +ATOM 13765 C217 POPC 51 -36.025 34.683 0.317 1.00 1.00 MEMB C +ATOM 13766 H17R POPC 51 -36.136 35.755 0.597 1.00 1.00 MEMB H +ATOM 13767 H17S POPC 51 -36.830 34.324 -0.355 1.00 1.00 MEMB H +ATOM 13768 C218 POPC 51 -35.016 34.905 -0.758 1.00 1.00 MEMB C +ATOM 13769 H18R POPC 51 -35.381 35.789 -1.363 1.00 1.00 MEMB H +ATOM 13770 H18S POPC 51 -34.962 34.049 -1.440 1.00 1.00 MEMB H +ATOM 13771 H18T POPC 51 -34.145 35.296 -0.291 1.00 1.00 MEMB H +ATOM 13772 C33 POPC 51 -30.965 34.754 10.398 1.00 1.00 MEMB C +ATOM 13773 H3X POPC 51 -30.382 33.859 10.727 1.00 1.00 MEMB H +ATOM 13774 H3Y POPC 51 -30.634 34.990 9.368 1.00 1.00 MEMB H +ATOM 13775 C34 POPC 51 -32.484 34.485 10.387 1.00 1.00 MEMB C +ATOM 13776 H4X POPC 51 -32.943 35.360 9.881 1.00 1.00 MEMB H +ATOM 13777 H4Y POPC 51 -32.893 34.470 11.423 1.00 1.00 MEMB H +ATOM 13778 C35 POPC 51 -32.955 33.189 9.694 1.00 1.00 MEMB C +ATOM 13779 H5X POPC 51 -34.067 33.153 9.734 1.00 1.00 MEMB H +ATOM 13780 H5Y POPC 51 -32.580 32.301 10.250 1.00 1.00 MEMB H +ATOM 13781 C36 POPC 51 -32.541 33.052 8.227 1.00 1.00 MEMB C +ATOM 13782 H6X POPC 51 -32.871 32.059 7.845 1.00 1.00 MEMB H +ATOM 13783 H6Y POPC 51 -31.430 33.081 8.159 1.00 1.00 MEMB H +ATOM 13784 C37 POPC 51 -33.155 34.111 7.303 1.00 1.00 MEMB C +ATOM 13785 H7X POPC 51 -33.268 35.090 7.817 1.00 1.00 MEMB H +ATOM 13786 H7Y POPC 51 -34.166 33.774 6.992 1.00 1.00 MEMB H +ATOM 13787 C38 POPC 51 -32.237 34.333 6.114 1.00 1.00 MEMB C +ATOM 13788 H8X POPC 51 -31.742 33.389 5.795 1.00 1.00 MEMB H +ATOM 13789 H8Y POPC 51 -31.412 34.997 6.481 1.00 1.00 MEMB H +ATOM 13790 C39 POPC 51 -32.883 34.904 4.851 1.00 1.00 MEMB C +ATOM 13791 H9X POPC 51 -33.365 35.894 5.054 1.00 1.00 MEMB H +ATOM 13792 H9Y POPC 51 -33.603 34.234 4.356 1.00 1.00 MEMB H +ATOM 13793 C310 POPC 51 -31.710 35.138 3.935 1.00 1.00 MEMB C +ATOM 13794 H10X POPC 51 -30.933 34.344 3.896 1.00 1.00 MEMB H +ATOM 13795 H10Y POPC 51 -31.360 35.867 4.655 1.00 1.00 MEMB H +ATOM 13796 C311 POPC 51 -32.009 35.673 2.550 1.00 1.00 MEMB C +ATOM 13797 H11X POPC 51 -31.092 36.043 2.027 1.00 1.00 MEMB H +ATOM 13798 H11Y POPC 51 -32.718 36.529 2.593 1.00 1.00 MEMB H +ATOM 13799 C312 POPC 51 -32.631 34.534 1.760 1.00 1.00 MEMB C +ATOM 13800 H12X POPC 51 -32.769 34.911 0.745 1.00 1.00 MEMB H +ATOM 13801 H12Y POPC 51 -33.604 34.254 2.218 1.00 1.00 MEMB H +ATOM 13802 C313 POPC 51 -31.790 33.266 1.650 1.00 1.00 MEMB C +ATOM 13803 H13X POPC 51 -31.708 32.741 2.623 1.00 1.00 MEMB H +ATOM 13804 H13Y POPC 51 -30.757 33.587 1.365 1.00 1.00 MEMB H +ATOM 13805 C314 POPC 51 -32.375 32.303 0.606 1.00 1.00 MEMB C +ATOM 13806 H14X POPC 51 -33.103 32.837 -0.054 1.00 1.00 MEMB H +ATOM 13807 H14Y POPC 51 -32.807 31.380 1.028 1.00 1.00 MEMB H +ATOM 13808 C315 POPC 51 -31.262 31.855 -0.278 1.00 1.00 MEMB C +ATOM 13809 H15X POPC 51 -30.394 31.578 0.359 1.00 1.00 MEMB H +ATOM 13810 H15Y POPC 51 -31.088 32.844 -0.771 1.00 1.00 MEMB H +ATOM 13811 C316 POPC 51 -31.476 30.723 -1.274 1.00 1.00 MEMB C +ATOM 13812 H16X POPC 51 -32.432 30.878 -1.810 1.00 1.00 MEMB H +ATOM 13813 H16Y POPC 51 -31.420 29.738 -0.788 1.00 1.00 MEMB H +ATOM 13814 H16Z POPC 51 -30.672 30.730 -2.043 1.00 1.00 MEMB H +ATOM 13815 N POPC 52 -38.812 -28.745 20.634 1.00 1.00 MEMB N +ATOM 13816 C12 POPC 52 -38.881 -29.605 19.390 1.00 1.00 MEMB C +ATOM 13817 H12A POPC 52 -38.950 -28.935 18.528 1.00 1.00 MEMB H +ATOM 13818 H12B POPC 52 -39.799 -30.165 19.457 1.00 1.00 MEMB H +ATOM 13819 C13 POPC 52 -38.593 -29.569 21.868 1.00 1.00 MEMB C +ATOM 13820 H13A POPC 52 -39.434 -30.234 22.045 1.00 1.00 MEMB H +ATOM 13821 H13B POPC 52 -37.666 -30.117 21.776 1.00 1.00 MEMB H +ATOM 13822 H13C POPC 52 -38.532 -28.978 22.787 1.00 1.00 MEMB H +ATOM 13823 C14 POPC 52 -37.745 -27.696 20.504 1.00 1.00 MEMB C +ATOM 13824 H14A POPC 52 -37.803 -27.200 19.539 1.00 1.00 MEMB H +ATOM 13825 H14B POPC 52 -37.739 -26.949 21.283 1.00 1.00 MEMB H +ATOM 13826 H14C POPC 52 -36.748 -28.159 20.488 1.00 1.00 MEMB H +ATOM 13827 C15 POPC 52 -40.119 -28.102 20.715 1.00 1.00 MEMB C +ATOM 13828 H15A POPC 52 -40.241 -27.326 19.969 1.00 1.00 MEMB H +ATOM 13829 H15B POPC 52 -40.149 -27.701 21.718 1.00 1.00 MEMB H +ATOM 13830 H15C POPC 52 -40.966 -28.793 20.710 1.00 1.00 MEMB H +ATOM 13831 C11 POPC 52 -37.726 -30.566 19.069 1.00 1.00 MEMB C +ATOM 13832 H11A POPC 52 -38.022 -31.237 18.226 1.00 1.00 MEMB H +ATOM 13833 H11B POPC 52 -37.491 -31.217 19.936 1.00 1.00 MEMB H +ATOM 13834 P POPC 52 -36.312 -29.195 17.309 1.00 1.00 MEMB P +ATOM 13835 O13 POPC 52 -35.068 -28.396 17.307 1.00 1.00 MEMB O +ATOM 13836 O14 POPC 52 -37.560 -28.552 16.849 1.00 1.00 MEMB O +ATOM 13837 O12 POPC 52 -36.574 -29.812 18.753 1.00 1.00 MEMB O +ATOM 13838 O11 POPC 52 -36.031 -30.522 16.484 1.00 1.00 MEMB O +ATOM 13839 C1 POPC 52 -34.770 -31.189 16.629 1.00 1.00 MEMB C +ATOM 13840 HA POPC 52 -34.619 -31.531 17.677 1.00 1.00 MEMB H +ATOM 13841 HB POPC 52 -33.939 -30.493 16.360 1.00 1.00 MEMB H +ATOM 13842 C2 POPC 52 -34.640 -32.413 15.674 1.00 1.00 MEMB C +ATOM 13843 HS POPC 52 -33.565 -32.701 15.603 1.00 1.00 MEMB H +ATOM 13844 O21 POPC 52 -35.166 -32.077 14.398 1.00 1.00 MEMB O +ATOM 13845 C21 POPC 52 -34.336 -31.648 13.479 1.00 1.00 MEMB C +ATOM 13846 O22 POPC 52 -33.123 -31.651 13.511 1.00 1.00 MEMB O +ATOM 13847 C22 POPC 52 -35.168 -31.239 12.306 1.00 1.00 MEMB C +ATOM 13848 H2R POPC 52 -34.532 -30.878 11.476 1.00 1.00 MEMB H +ATOM 13849 H2S POPC 52 -35.837 -30.421 12.640 1.00 1.00 MEMB H +ATOM 13850 C3 POPC 52 -35.408 -33.677 16.173 1.00 1.00 MEMB C +ATOM 13851 HX POPC 52 -34.909 -34.015 17.103 1.00 1.00 MEMB H +ATOM 13852 HY POPC 52 -35.250 -34.457 15.389 1.00 1.00 MEMB H +ATOM 13853 O31 POPC 52 -36.804 -33.433 16.470 1.00 1.00 MEMB O +ATOM 13854 C31 POPC 52 -37.696 -33.968 15.655 1.00 1.00 MEMB C +ATOM 13855 O32 POPC 52 -37.525 -34.882 14.886 1.00 1.00 MEMB O +ATOM 13856 C32 POPC 52 -39.053 -33.381 15.861 1.00 1.00 MEMB C +ATOM 13857 H2X POPC 52 -39.108 -32.820 16.810 1.00 1.00 MEMB H +ATOM 13858 H2Y POPC 52 -39.764 -34.241 15.905 1.00 1.00 MEMB H +ATOM 13859 C23 POPC 52 -36.048 -32.402 11.877 1.00 1.00 MEMB C +ATOM 13860 H3R POPC 52 -36.484 -32.985 12.725 1.00 1.00 MEMB H +ATOM 13861 H3S POPC 52 -35.408 -33.138 11.333 1.00 1.00 MEMB H +ATOM 13862 C24 POPC 52 -37.194 -31.778 11.055 1.00 1.00 MEMB C +ATOM 13863 H4R POPC 52 -36.740 -31.460 10.088 1.00 1.00 MEMB H +ATOM 13864 H4S POPC 52 -37.739 -30.970 11.551 1.00 1.00 MEMB H +ATOM 13865 C25 POPC 52 -38.276 -32.756 10.767 1.00 1.00 MEMB C +ATOM 13866 H5R POPC 52 -38.739 -33.327 11.600 1.00 1.00 MEMB H +ATOM 13867 H5S POPC 52 -37.412 -33.375 10.508 1.00 1.00 MEMB H +ATOM 13868 C26 POPC 52 -39.196 -32.590 9.507 1.00 1.00 MEMB C +ATOM 13869 H6R POPC 52 -40.027 -31.920 9.766 1.00 1.00 MEMB H +ATOM 13870 H6S POPC 52 -39.843 -33.478 9.392 1.00 1.00 MEMB H +ATOM 13871 C27 POPC 52 -38.523 -32.459 8.060 1.00 1.00 MEMB C +ATOM 13872 H7R POPC 52 -38.071 -31.472 8.128 1.00 1.00 MEMB H +ATOM 13873 H7S POPC 52 -39.409 -32.494 7.378 1.00 1.00 MEMB H +ATOM 13874 C28 POPC 52 -37.292 -33.278 7.333 1.00 1.00 MEMB C +ATOM 13875 H8R POPC 52 -36.595 -33.709 8.078 1.00 1.00 MEMB H +ATOM 13876 H8S POPC 52 -36.752 -32.872 6.536 1.00 1.00 MEMB H +ATOM 13877 C29 POPC 52 -38.094 -34.426 6.874 1.00 1.00 MEMB C +ATOM 13878 H91 POPC 52 -38.309 -35.245 7.468 1.00 1.00 MEMB H +ATOM 13879 C210 POPC 52 -38.385 -34.727 5.531 1.00 1.00 MEMB C +ATOM 13880 H101 POPC 52 -39.000 -35.418 5.423 1.00 1.00 MEMB H +ATOM 13881 C211 POPC 52 -38.123 -33.914 4.326 1.00 1.00 MEMB C +ATOM 13882 H11R POPC 52 -38.263 -32.950 4.561 1.00 1.00 MEMB H +ATOM 13883 H11S POPC 52 -38.951 -34.378 3.663 1.00 1.00 MEMB H +ATOM 13884 C212 POPC 52 -36.800 -34.334 3.603 1.00 1.00 MEMB C +ATOM 13885 H12R POPC 52 -36.014 -34.345 4.347 1.00 1.00 MEMB H +ATOM 13886 H12S POPC 52 -36.696 -33.590 2.811 1.00 1.00 MEMB H +ATOM 13887 C213 POPC 52 -36.710 -35.645 2.859 1.00 1.00 MEMB C +ATOM 13888 H13R POPC 52 -37.735 -35.672 2.513 1.00 1.00 MEMB H +ATOM 13889 H13S POPC 52 -36.436 -36.412 3.578 1.00 1.00 MEMB H +ATOM 13890 C214 POPC 52 -35.727 -36.010 1.743 1.00 1.00 MEMB C +ATOM 13891 H14R POPC 52 -35.694 -37.088 1.631 1.00 1.00 MEMB H +ATOM 13892 H14S POPC 52 -34.739 -36.457 1.818 1.00 1.00 MEMB H +ATOM 13893 C215 POPC 52 -35.808 -35.096 0.592 1.00 1.00 MEMB C +ATOM 13894 H15R POPC 52 -34.827 -34.589 0.510 1.00 1.00 MEMB H +ATOM 13895 H15S POPC 52 -36.551 -34.315 0.834 1.00 1.00 MEMB H +ATOM 13896 C216 POPC 52 -35.998 -35.857 -0.694 1.00 1.00 MEMB C +ATOM 13897 H16R POPC 52 -35.361 -36.780 -0.631 1.00 1.00 MEMB H +ATOM 13898 H16S POPC 52 -35.602 -35.196 -1.486 1.00 1.00 MEMB H +ATOM 13899 C217 POPC 52 -37.433 -36.184 -1.100 1.00 1.00 MEMB C +ATOM 13900 H17R POPC 52 -38.143 -35.352 -1.070 1.00 1.00 MEMB H +ATOM 13901 H17S POPC 52 -38.118 -36.514 -0.344 1.00 1.00 MEMB H +ATOM 13902 C218 POPC 52 -37.469 -37.412 -2.014 1.00 1.00 MEMB C +ATOM 13903 H18R POPC 52 -36.935 -38.270 -1.524 1.00 1.00 MEMB H +ATOM 13904 H18S POPC 52 -36.923 -37.236 -2.952 1.00 1.00 MEMB H +ATOM 13905 H18T POPC 52 -38.520 -37.749 -2.139 1.00 1.00 MEMB H +ATOM 13906 C33 POPC 52 -39.405 -32.527 14.637 1.00 1.00 MEMB C +ATOM 13907 H3X POPC 52 -40.424 -32.219 14.853 1.00 1.00 MEMB H +ATOM 13908 H3Y POPC 52 -39.346 -33.093 13.680 1.00 1.00 MEMB H +ATOM 13909 C34 POPC 52 -38.736 -31.166 14.500 1.00 1.00 MEMB C +ATOM 13910 H4X POPC 52 -37.693 -31.328 14.159 1.00 1.00 MEMB H +ATOM 13911 H4Y POPC 52 -38.723 -30.649 15.489 1.00 1.00 MEMB H +ATOM 13912 C35 POPC 52 -39.426 -30.216 13.502 1.00 1.00 MEMB C +ATOM 13913 H5X POPC 52 -40.366 -29.792 13.902 1.00 1.00 MEMB H +ATOM 13914 H5Y POPC 52 -39.682 -30.750 12.562 1.00 1.00 MEMB H +ATOM 13915 C36 POPC 52 -38.542 -29.003 13.251 1.00 1.00 MEMB C +ATOM 13916 H6X POPC 52 -37.690 -29.341 12.640 1.00 1.00 MEMB H +ATOM 13917 H6Y POPC 52 -38.151 -28.685 14.246 1.00 1.00 MEMB H +ATOM 13918 C37 POPC 52 -39.208 -27.795 12.586 1.00 1.00 MEMB C +ATOM 13919 H7X POPC 52 -39.840 -27.259 13.337 1.00 1.00 MEMB H +ATOM 13920 H7Y POPC 52 -39.894 -28.113 11.775 1.00 1.00 MEMB H +ATOM 13921 C38 POPC 52 -38.150 -26.821 12.032 1.00 1.00 MEMB C +ATOM 13922 H8X POPC 52 -37.478 -26.518 12.869 1.00 1.00 MEMB H +ATOM 13923 H8Y POPC 52 -38.686 -25.910 11.690 1.00 1.00 MEMB H +ATOM 13924 C39 POPC 52 -37.273 -27.344 10.868 1.00 1.00 MEMB C +ATOM 13925 H9X POPC 52 -36.655 -28.209 11.194 1.00 1.00 MEMB H +ATOM 13926 H9Y POPC 52 -36.566 -26.528 10.594 1.00 1.00 MEMB H +ATOM 13927 C310 POPC 52 -38.097 -27.748 9.631 1.00 1.00 MEMB C +ATOM 13928 H10X POPC 52 -38.929 -27.018 9.524 1.00 1.00 MEMB H +ATOM 13929 H10Y POPC 52 -38.533 -28.750 9.845 1.00 1.00 MEMB H +ATOM 13930 C311 POPC 52 -37.318 -27.825 8.301 1.00 1.00 MEMB C +ATOM 13931 H11X POPC 52 -36.509 -28.582 8.412 1.00 1.00 MEMB H +ATOM 13932 H11Y POPC 52 -36.842 -26.846 8.073 1.00 1.00 MEMB H +ATOM 13933 C312 POPC 52 -38.196 -28.213 7.091 1.00 1.00 MEMB C +ATOM 13934 H12X POPC 52 -38.627 -27.284 6.654 1.00 1.00 MEMB H +ATOM 13935 H12Y POPC 52 -39.043 -28.840 7.449 1.00 1.00 MEMB H +ATOM 13936 C313 POPC 52 -37.424 -29.019 6.029 1.00 1.00 MEMB C +ATOM 13937 H13X POPC 52 -36.993 -29.912 6.537 1.00 1.00 MEMB H +ATOM 13938 H13Y POPC 52 -36.584 -28.420 5.612 1.00 1.00 MEMB H +ATOM 13939 C314 POPC 52 -38.272 -29.535 4.856 1.00 1.00 MEMB C +ATOM 13940 H14X POPC 52 -38.653 -28.684 4.248 1.00 1.00 MEMB H +ATOM 13941 H14Y POPC 52 -39.145 -30.104 5.247 1.00 1.00 MEMB H +ATOM 13942 C315 POPC 52 -37.462 -30.457 3.937 1.00 1.00 MEMB C +ATOM 13943 H15X POPC 52 -36.929 -31.219 4.555 1.00 1.00 MEMB H +ATOM 13944 H15Y POPC 52 -36.681 -29.854 3.422 1.00 1.00 MEMB H +ATOM 13945 C316 POPC 52 -38.331 -31.151 2.887 1.00 1.00 MEMB C +ATOM 13946 H16X POPC 52 -38.820 -30.424 2.216 1.00 1.00 MEMB H +ATOM 13947 H16Y POPC 52 -39.146 -31.728 3.377 1.00 1.00 MEMB H +ATOM 13948 H16Z POPC 52 -37.712 -31.853 2.288 1.00 1.00 MEMB H +ATOM 13949 N POPC 53 39.554 28.151 17.348 1.00 1.00 MEMB N +ATOM 13950 C12 POPC 53 39.677 28.686 18.768 1.00 1.00 MEMB C +ATOM 13951 H12A POPC 53 38.950 29.487 18.907 1.00 1.00 MEMB H +ATOM 13952 H12B POPC 53 40.663 29.106 18.876 1.00 1.00 MEMB H +ATOM 13953 C13 POPC 53 38.136 28.077 16.852 1.00 1.00 MEMB C +ATOM 13954 H13A POPC 53 37.695 29.051 16.711 1.00 1.00 MEMB H +ATOM 13955 H13B POPC 53 38.093 27.557 15.901 1.00 1.00 MEMB H +ATOM 13956 H13C POPC 53 37.486 27.532 17.544 1.00 1.00 MEMB H +ATOM 13957 C14 POPC 53 40.331 28.991 16.399 1.00 1.00 MEMB C +ATOM 13958 H14A POPC 53 40.202 30.042 16.619 1.00 1.00 MEMB H +ATOM 13959 H14B POPC 53 41.381 28.730 16.433 1.00 1.00 MEMB H +ATOM 13960 H14C POPC 53 39.973 28.807 15.386 1.00 1.00 MEMB H +ATOM 13961 C15 POPC 53 40.072 26.777 17.286 1.00 1.00 MEMB C +ATOM 13962 H15A POPC 53 41.129 26.725 17.537 1.00 1.00 MEMB H +ATOM 13963 H15B POPC 53 39.985 26.364 16.284 1.00 1.00 MEMB H +ATOM 13964 H15C POPC 53 39.536 26.136 17.982 1.00 1.00 MEMB H +ATOM 13965 C11 POPC 53 39.556 27.693 19.961 1.00 1.00 MEMB C +ATOM 13966 H11A POPC 53 39.694 28.210 20.931 1.00 1.00 MEMB H +ATOM 13967 H11B POPC 53 40.375 26.947 19.920 1.00 1.00 MEMB H +ATOM 13968 P POPC 53 37.034 27.794 20.432 1.00 1.00 MEMB P +ATOM 13969 O13 POPC 53 37.227 29.253 20.326 1.00 1.00 MEMB O +ATOM 13970 O14 POPC 53 36.500 27.227 21.689 1.00 1.00 MEMB O +ATOM 13971 O12 POPC 53 38.325 27.006 19.971 1.00 1.00 MEMB O +ATOM 13972 O11 POPC 53 36.083 27.407 19.259 1.00 1.00 MEMB O +ATOM 13973 C1 POPC 53 35.366 26.212 19.441 1.00 1.00 MEMB C +ATOM 13974 HA POPC 53 34.373 26.483 19.881 1.00 1.00 MEMB H +ATOM 13975 HB POPC 53 35.820 25.487 20.173 1.00 1.00 MEMB H +ATOM 13976 C2 POPC 53 35.168 25.472 18.093 1.00 1.00 MEMB C +ATOM 13977 HS POPC 53 34.847 24.445 18.229 1.00 1.00 MEMB H +ATOM 13978 O21 POPC 53 36.343 25.372 17.276 1.00 1.00 MEMB O +ATOM 13979 C21 POPC 53 37.084 24.340 17.766 1.00 1.00 MEMB C +ATOM 13980 O22 POPC 53 36.934 23.809 18.852 1.00 1.00 MEMB O +ATOM 13981 C22 POPC 53 38.035 23.785 16.722 1.00 1.00 MEMB C +ATOM 13982 H2R POPC 53 38.594 22.937 17.172 1.00 1.00 MEMB H +ATOM 13983 H2S POPC 53 38.738 24.603 16.542 1.00 1.00 MEMB H +ATOM 13984 C3 POPC 53 33.992 26.220 17.389 1.00 1.00 MEMB C +ATOM 13985 HX POPC 53 34.071 27.322 17.469 1.00 1.00 MEMB H +ATOM 13986 HY POPC 53 33.078 26.005 17.972 1.00 1.00 MEMB H +ATOM 13987 O31 POPC 53 33.699 25.692 16.093 1.00 1.00 MEMB O +ATOM 13988 C31 POPC 53 34.272 26.420 15.162 1.00 1.00 MEMB C +ATOM 13989 O32 POPC 53 34.873 27.462 15.351 1.00 1.00 MEMB O +ATOM 13990 C32 POPC 53 34.045 25.775 13.824 1.00 1.00 MEMB C +ATOM 13991 H2X POPC 53 32.965 25.642 13.632 1.00 1.00 MEMB H +ATOM 13992 H2Y POPC 53 34.524 24.778 13.805 1.00 1.00 MEMB H +ATOM 13993 C23 POPC 53 37.303 23.310 15.437 1.00 1.00 MEMB C +ATOM 13994 H3R POPC 53 36.340 23.864 15.338 1.00 1.00 MEMB H +ATOM 13995 H3S POPC 53 37.047 22.226 15.535 1.00 1.00 MEMB H +ATOM 13996 C24 POPC 53 38.056 23.563 14.110 1.00 1.00 MEMB C +ATOM 13997 H4R POPC 53 37.301 23.530 13.293 1.00 1.00 MEMB H +ATOM 13998 H4S POPC 53 38.766 22.726 13.924 1.00 1.00 MEMB H +ATOM 13999 C25 POPC 53 38.794 24.918 14.051 1.00 1.00 MEMB C +ATOM 14000 H5R POPC 53 39.573 24.923 14.844 1.00 1.00 MEMB H +ATOM 14001 H5S POPC 53 38.063 25.732 14.246 1.00 1.00 MEMB H +ATOM 14002 C26 POPC 53 39.603 25.189 12.771 1.00 1.00 MEMB C +ATOM 14003 H6R POPC 53 38.976 25.116 11.860 1.00 1.00 MEMB H +ATOM 14004 H6S POPC 53 40.366 24.375 12.716 1.00 1.00 MEMB H +ATOM 14005 C27 POPC 53 40.339 26.552 12.758 1.00 1.00 MEMB C +ATOM 14006 H7R POPC 53 41.040 26.577 11.894 1.00 1.00 MEMB H +ATOM 14007 H7S POPC 53 40.966 26.664 13.662 1.00 1.00 MEMB H +ATOM 14008 C28 POPC 53 39.453 27.810 12.738 1.00 1.00 MEMB C +ATOM 14009 H8R POPC 53 40.142 28.687 12.703 1.00 1.00 MEMB H +ATOM 14010 H8S POPC 53 38.910 27.865 13.706 1.00 1.00 MEMB H +ATOM 14011 C29 POPC 53 38.451 27.853 11.614 1.00 1.00 MEMB C +ATOM 14012 H91 POPC 53 37.435 27.567 11.916 1.00 1.00 MEMB H +ATOM 14013 C210 POPC 53 38.658 28.198 10.330 1.00 1.00 MEMB C +ATOM 14014 H101 POPC 53 37.806 28.203 9.635 1.00 1.00 MEMB H +ATOM 14015 C211 POPC 53 39.936 28.631 9.673 1.00 1.00 MEMB C +ATOM 14016 H11R POPC 53 40.773 28.727 10.406 1.00 1.00 MEMB H +ATOM 14017 H11S POPC 53 39.764 29.644 9.249 1.00 1.00 MEMB H +ATOM 14018 C212 POPC 53 40.417 27.657 8.568 1.00 1.00 MEMB C +ATOM 14019 H12R POPC 53 40.771 26.720 9.053 1.00 1.00 MEMB H +ATOM 14020 H12S POPC 53 41.290 28.139 8.075 1.00 1.00 MEMB H +ATOM 14021 C213 POPC 53 39.413 27.229 7.474 1.00 1.00 MEMB C +ATOM 14022 H13R POPC 53 38.863 28.112 7.083 1.00 1.00 MEMB H +ATOM 14023 H13S POPC 53 38.662 26.527 7.902 1.00 1.00 MEMB H +ATOM 14024 C214 POPC 53 40.106 26.531 6.287 1.00 1.00 MEMB C +ATOM 14025 H14R POPC 53 41.074 27.034 6.061 1.00 1.00 MEMB H +ATOM 14026 H14S POPC 53 39.459 26.628 5.386 1.00 1.00 MEMB H +ATOM 14027 C215 POPC 53 40.361 25.041 6.522 1.00 1.00 MEMB C +ATOM 14028 H15R POPC 53 39.445 24.519 6.872 1.00 1.00 MEMB H +ATOM 14029 H15S POPC 53 41.159 24.929 7.293 1.00 1.00 MEMB H +ATOM 14030 C216 POPC 53 40.891 24.316 5.292 1.00 1.00 MEMB C +ATOM 14031 H16R POPC 53 41.341 23.396 5.705 1.00 1.00 MEMB H +ATOM 14032 H16S POPC 53 41.678 24.941 4.824 1.00 1.00 MEMB H +ATOM 14033 C217 POPC 53 39.875 23.917 4.239 1.00 1.00 MEMB C +ATOM 14034 H17R POPC 53 38.832 24.005 4.628 1.00 1.00 MEMB H +ATOM 14035 H17S POPC 53 39.973 22.868 3.880 1.00 1.00 MEMB H +ATOM 14036 C218 POPC 53 40.026 24.746 3.002 1.00 1.00 MEMB C +ATOM 14037 H18R POPC 53 40.315 25.809 3.159 1.00 1.00 MEMB H +ATOM 14038 H18S POPC 53 38.968 24.699 2.716 1.00 1.00 MEMB H +ATOM 14039 H18T POPC 53 40.639 24.295 2.190 1.00 1.00 MEMB H +ATOM 14040 C33 POPC 53 34.637 26.691 12.762 1.00 1.00 MEMB C +ATOM 14041 H3X POPC 53 35.691 26.964 12.991 1.00 1.00 MEMB H +ATOM 14042 H3Y POPC 53 34.054 27.646 12.704 1.00 1.00 MEMB H +ATOM 14043 C34 POPC 53 34.626 26.025 11.403 1.00 1.00 MEMB C +ATOM 14044 H4X POPC 53 34.797 26.902 10.775 1.00 1.00 MEMB H +ATOM 14045 H4Y POPC 53 33.645 25.550 11.190 1.00 1.00 MEMB H +ATOM 14046 C35 POPC 53 35.729 25.000 11.156 1.00 1.00 MEMB C +ATOM 14047 H5X POPC 53 35.681 24.279 11.996 1.00 1.00 MEMB H +ATOM 14048 H5Y POPC 53 36.731 25.486 11.156 1.00 1.00 MEMB H +ATOM 14049 C36 POPC 53 35.561 24.224 9.840 1.00 1.00 MEMB C +ATOM 14050 H6X POPC 53 34.580 23.696 9.840 1.00 1.00 MEMB H +ATOM 14051 H6Y POPC 53 36.368 23.459 9.801 1.00 1.00 MEMB H +ATOM 14052 C37 POPC 53 35.627 25.129 8.602 1.00 1.00 MEMB C +ATOM 14053 H7X POPC 53 36.454 25.866 8.737 1.00 1.00 MEMB H +ATOM 14054 H7Y POPC 53 34.658 25.654 8.538 1.00 1.00 MEMB H +ATOM 14055 C38 POPC 53 35.760 24.398 7.262 1.00 1.00 MEMB C +ATOM 14056 H8X POPC 53 35.137 23.477 7.290 1.00 1.00 MEMB H +ATOM 14057 H8Y POPC 53 36.826 24.117 7.136 1.00 1.00 MEMB H +ATOM 14058 C39 POPC 53 35.290 25.184 6.028 1.00 1.00 MEMB C +ATOM 14059 H9X POPC 53 34.177 25.277 6.010 1.00 1.00 MEMB H +ATOM 14060 H9Y POPC 53 35.588 24.615 5.121 1.00 1.00 MEMB H +ATOM 14061 C310 POPC 53 35.883 26.577 5.908 1.00 1.00 MEMB C +ATOM 14062 H10X POPC 53 36.992 26.577 5.929 1.00 1.00 MEMB H +ATOM 14063 H10Y POPC 53 35.577 27.152 6.803 1.00 1.00 MEMB H +ATOM 14064 C311 POPC 53 35.431 27.229 4.611 1.00 1.00 MEMB C +ATOM 14065 H11X POPC 53 35.788 28.288 4.591 1.00 1.00 MEMB H +ATOM 14066 H11Y POPC 53 34.324 27.238 4.463 1.00 1.00 MEMB H +ATOM 14067 C312 POPC 53 36.010 26.599 3.386 1.00 1.00 MEMB C +ATOM 14068 H12X POPC 53 35.433 25.696 3.078 1.00 1.00 MEMB H +ATOM 14069 H12Y POPC 53 37.078 26.318 3.521 1.00 1.00 MEMB H +ATOM 14070 C313 POPC 53 35.893 27.686 2.358 1.00 1.00 MEMB C +ATOM 14071 H13X POPC 53 36.788 28.342 2.446 1.00 1.00 MEMB H +ATOM 14072 H13Y POPC 53 35.003 28.336 2.554 1.00 1.00 MEMB H +ATOM 14073 C314 POPC 53 35.469 27.075 1.077 1.00 1.00 MEMB C +ATOM 14074 H14X POPC 53 34.583 26.426 1.192 1.00 1.00 MEMB H +ATOM 14075 H14Y POPC 53 36.123 26.462 0.436 1.00 1.00 MEMB H +ATOM 14076 C315 POPC 53 35.254 28.076 0.095 1.00 1.00 MEMB C +ATOM 14077 H15X POPC 53 36.302 28.449 -0.115 1.00 1.00 MEMB H +ATOM 14078 H15Y POPC 53 34.722 29.015 0.302 1.00 1.00 MEMB H +ATOM 14079 C316 POPC 53 34.577 27.130 -0.898 1.00 1.00 MEMB C +ATOM 14080 H16X POPC 53 33.577 26.766 -1.096 1.00 1.00 MEMB H +ATOM 14081 H16Y POPC 53 35.279 26.380 -1.370 1.00 1.00 MEMB H +ATOM 14082 H16Z POPC 53 34.417 28.048 -1.439 1.00 1.00 MEMB H +ATOM 14083 N POPC 54 -26.406 40.513 18.257 1.00 1.00 MEMB N +ATOM 14084 C12 POPC 54 -27.873 40.107 18.292 1.00 1.00 MEMB C +ATOM 14085 H12A POPC 54 -28.015 39.258 17.617 1.00 1.00 MEMB H +ATOM 14086 H12B POPC 54 -28.466 40.939 17.926 1.00 1.00 MEMB H +ATOM 14087 C13 POPC 54 -25.637 39.332 18.709 1.00 1.00 MEMB C +ATOM 14088 H13A POPC 54 -25.655 38.574 17.931 1.00 1.00 MEMB H +ATOM 14089 H13B POPC 54 -24.602 39.579 18.925 1.00 1.00 MEMB H +ATOM 14090 H13C POPC 54 -26.086 38.886 19.593 1.00 1.00 MEMB H +ATOM 14091 C14 POPC 54 -25.941 40.898 16.880 1.00 1.00 MEMB C +ATOM 14092 H14A POPC 54 -26.330 41.875 16.601 1.00 1.00 MEMB H +ATOM 14093 H14B POPC 54 -24.855 40.965 16.856 1.00 1.00 MEMB H +ATOM 14094 H14C POPC 54 -26.230 40.166 16.140 1.00 1.00 MEMB H +ATOM 14095 C15 POPC 54 -26.116 41.653 19.205 1.00 1.00 MEMB C +ATOM 14096 H15A POPC 54 -26.717 42.538 19.001 1.00 1.00 MEMB H +ATOM 14097 H15B POPC 54 -25.068 41.941 19.156 1.00 1.00 MEMB H +ATOM 14098 H15C POPC 54 -26.340 41.362 20.228 1.00 1.00 MEMB H +ATOM 14099 C11 POPC 54 -28.440 39.646 19.679 1.00 1.00 MEMB C +ATOM 14100 H11A POPC 54 -29.552 39.564 19.620 1.00 1.00 MEMB H +ATOM 14101 H11B POPC 54 -28.238 40.444 20.425 1.00 1.00 MEMB H +ATOM 14102 P POPC 54 -28.421 37.008 19.808 1.00 1.00 MEMB P +ATOM 14103 O13 POPC 54 -29.863 36.930 20.108 1.00 1.00 MEMB O +ATOM 14104 O14 POPC 54 -27.547 35.942 20.360 1.00 1.00 MEMB O +ATOM 14105 O12 POPC 54 -27.850 38.437 20.180 1.00 1.00 MEMB O +ATOM 14106 O11 POPC 54 -28.202 37.099 18.236 1.00 1.00 MEMB O +ATOM 14107 C1 POPC 54 -27.852 35.902 17.536 1.00 1.00 MEMB C +ATOM 14108 HA POPC 54 -28.644 35.121 17.710 1.00 1.00 MEMB H +ATOM 14109 HB POPC 54 -26.882 35.472 17.858 1.00 1.00 MEMB H +ATOM 14110 C2 POPC 54 -27.774 36.192 16.015 1.00 1.00 MEMB C +ATOM 14111 HS POPC 54 -27.687 35.188 15.511 1.00 1.00 MEMB H +ATOM 14112 O21 POPC 54 -26.739 37.062 15.601 1.00 1.00 MEMB O +ATOM 14113 C21 POPC 54 -26.657 37.153 14.279 1.00 1.00 MEMB C +ATOM 14114 O22 POPC 54 -27.061 36.343 13.465 1.00 1.00 MEMB O +ATOM 14115 C22 POPC 54 -26.028 38.481 14.016 1.00 1.00 MEMB C +ATOM 14116 H2R POPC 54 -25.242 38.669 14.767 1.00 1.00 MEMB H +ATOM 14117 H2S POPC 54 -26.758 39.294 14.108 1.00 1.00 MEMB H +ATOM 14118 C3 POPC 54 -29.085 36.833 15.574 1.00 1.00 MEMB C +ATOM 14119 HX POPC 54 -29.645 36.130 16.248 1.00 1.00 MEMB H +ATOM 14120 HY POPC 54 -29.198 36.564 14.499 1.00 1.00 MEMB H +ATOM 14121 O31 POPC 54 -29.475 38.223 15.888 1.00 1.00 MEMB O +ATOM 14122 C31 POPC 54 -30.579 38.796 15.336 1.00 1.00 MEMB C +ATOM 14123 O32 POPC 54 -31.306 38.377 14.488 1.00 1.00 MEMB O +ATOM 14124 C32 POPC 54 -30.913 40.151 15.807 1.00 1.00 MEMB C +ATOM 14125 H2X POPC 54 -30.653 40.389 16.844 1.00 1.00 MEMB H +ATOM 14126 H2Y POPC 54 -31.998 40.306 15.562 1.00 1.00 MEMB H +ATOM 14127 C23 POPC 54 -25.448 38.381 12.643 1.00 1.00 MEMB C +ATOM 14128 H3R POPC 54 -26.218 38.378 11.846 1.00 1.00 MEMB H +ATOM 14129 H3S POPC 54 -24.849 37.442 12.501 1.00 1.00 MEMB H +ATOM 14130 C24 POPC 54 -24.511 39.481 12.368 1.00 1.00 MEMB C +ATOM 14131 H4R POPC 54 -23.728 39.595 13.171 1.00 1.00 MEMB H +ATOM 14132 H4S POPC 54 -24.970 40.488 12.278 1.00 1.00 MEMB H +ATOM 14133 C25 POPC 54 -23.924 39.020 11.037 1.00 1.00 MEMB C +ATOM 14134 H5R POPC 54 -23.373 38.083 10.919 1.00 1.00 MEMB H +ATOM 14135 H5S POPC 54 -23.085 39.509 11.402 1.00 1.00 MEMB H +ATOM 14136 C26 POPC 54 -24.632 39.538 9.761 1.00 1.00 MEMB C +ATOM 14137 H6R POPC 54 -25.033 40.561 9.929 1.00 1.00 MEMB H +ATOM 14138 H6S POPC 54 -25.469 38.832 9.593 1.00 1.00 MEMB H +ATOM 14139 C27 POPC 54 -23.826 39.615 8.445 1.00 1.00 MEMB C +ATOM 14140 H7R POPC 54 -23.652 38.637 8.027 1.00 1.00 MEMB H +ATOM 14141 H7S POPC 54 -22.840 39.994 8.607 1.00 1.00 MEMB H +ATOM 14142 C28 POPC 54 -24.342 40.538 7.342 1.00 1.00 MEMB C +ATOM 14143 H8R POPC 54 -23.585 40.566 6.520 1.00 1.00 MEMB H +ATOM 14144 H8S POPC 54 -24.424 41.561 7.762 1.00 1.00 MEMB H +ATOM 14145 C29 POPC 54 -25.656 40.008 6.873 1.00 1.00 MEMB C +ATOM 14146 H91 POPC 54 -26.524 40.336 7.461 1.00 1.00 MEMB H +ATOM 14147 C210 POPC 54 -25.837 39.129 5.881 1.00 1.00 MEMB C +ATOM 14148 H101 POPC 54 -26.836 38.691 5.787 1.00 1.00 MEMB H +ATOM 14149 C211 POPC 54 -24.786 38.467 5.018 1.00 1.00 MEMB C +ATOM 14150 H11R POPC 54 -23.765 38.559 5.472 1.00 1.00 MEMB H +ATOM 14151 H11S POPC 54 -24.747 38.861 3.986 1.00 1.00 MEMB H +ATOM 14152 C212 POPC 54 -25.109 36.981 4.874 1.00 1.00 MEMB C +ATOM 14153 H12R POPC 54 -25.987 36.637 4.328 1.00 1.00 MEMB H +ATOM 14154 H12S POPC 54 -25.397 36.748 5.916 1.00 1.00 MEMB H +ATOM 14155 C213 POPC 54 -23.914 36.225 4.279 1.00 1.00 MEMB C +ATOM 14156 H13R POPC 54 -23.088 36.467 4.953 1.00 1.00 MEMB H +ATOM 14157 H13S POPC 54 -23.643 36.571 3.283 1.00 1.00 MEMB H +ATOM 14158 C214 POPC 54 -23.929 34.706 4.139 1.00 1.00 MEMB C +ATOM 14159 H14R POPC 54 -24.119 34.129 5.006 1.00 1.00 MEMB H +ATOM 14160 H14S POPC 54 -22.962 34.385 3.707 1.00 1.00 MEMB H +ATOM 14161 C215 POPC 54 -25.071 34.004 3.596 1.00 1.00 MEMB C +ATOM 14162 H15R POPC 54 -26.022 34.290 4.092 1.00 1.00 MEMB H +ATOM 14163 H15S POPC 54 -24.920 32.890 3.717 1.00 1.00 MEMB H +ATOM 14164 C216 POPC 54 -24.892 34.488 2.255 1.00 1.00 MEMB C +ATOM 14165 H16R POPC 54 -23.827 34.268 1.921 1.00 1.00 MEMB H +ATOM 14166 H16S POPC 54 -24.989 35.585 2.166 1.00 1.00 MEMB H +ATOM 14167 C217 POPC 54 -25.993 33.812 1.552 1.00 1.00 MEMB C +ATOM 14168 H17R POPC 54 -26.978 33.949 1.988 1.00 1.00 MEMB H +ATOM 14169 H17S POPC 54 -25.954 32.734 1.484 1.00 1.00 MEMB H +ATOM 14170 C218 POPC 54 -25.794 34.229 0.218 1.00 1.00 MEMB C +ATOM 14171 H18R POPC 54 -26.229 35.227 0.026 1.00 1.00 MEMB H +ATOM 14172 H18S POPC 54 -26.114 33.475 -0.511 1.00 1.00 MEMB H +ATOM 14173 H18T POPC 54 -24.687 34.222 0.085 1.00 1.00 MEMB H +ATOM 14174 C33 POPC 54 -30.213 41.159 15.099 1.00 1.00 MEMB C +ATOM 14175 H3X POPC 54 -29.156 40.854 15.243 1.00 1.00 MEMB H +ATOM 14176 H3Y POPC 54 -30.359 42.110 15.666 1.00 1.00 MEMB H +ATOM 14177 C34 POPC 54 -30.880 41.123 13.738 1.00 1.00 MEMB C +ATOM 14178 H4X POPC 54 -31.797 41.721 13.662 1.00 1.00 MEMB H +ATOM 14179 H4Y POPC 54 -31.257 40.164 13.326 1.00 1.00 MEMB H +ATOM 14180 C35 POPC 54 -29.844 41.612 12.845 1.00 1.00 MEMB C +ATOM 14181 H5X POPC 54 -29.345 42.405 13.442 1.00 1.00 MEMB H +ATOM 14182 H5Y POPC 54 -30.385 42.036 11.985 1.00 1.00 MEMB H +ATOM 14183 C36 POPC 54 -28.940 40.437 12.534 1.00 1.00 MEMB C +ATOM 14184 H6X POPC 54 -29.531 39.548 12.208 1.00 1.00 MEMB H +ATOM 14185 H6Y POPC 54 -28.421 40.138 13.470 1.00 1.00 MEMB H +ATOM 14186 C37 POPC 54 -27.932 40.846 11.492 1.00 1.00 MEMB C +ATOM 14187 H7X POPC 54 -26.976 40.371 11.768 1.00 1.00 MEMB H +ATOM 14188 H7Y POPC 54 -27.808 41.943 11.534 1.00 1.00 MEMB H +ATOM 14189 C38 POPC 54 -28.305 40.453 10.067 1.00 1.00 MEMB C +ATOM 14190 H8X POPC 54 -28.544 39.369 10.034 1.00 1.00 MEMB H +ATOM 14191 H8Y POPC 54 -27.397 40.618 9.448 1.00 1.00 MEMB H +ATOM 14192 C39 POPC 54 -29.438 41.312 9.482 1.00 1.00 MEMB C +ATOM 14193 H9X POPC 54 -29.169 42.385 9.616 1.00 1.00 MEMB H +ATOM 14194 H9Y POPC 54 -30.387 41.131 10.032 1.00 1.00 MEMB H +ATOM 14195 C310 POPC 54 -29.686 41.053 7.994 1.00 1.00 MEMB C +ATOM 14196 H10X POPC 54 -28.757 41.275 7.422 1.00 1.00 MEMB H +ATOM 14197 H10Y POPC 54 -30.476 41.750 7.632 1.00 1.00 MEMB H +ATOM 14198 C311 POPC 54 -30.125 39.611 7.713 1.00 1.00 MEMB C +ATOM 14199 H11X POPC 54 -31.110 39.421 8.191 1.00 1.00 MEMB H +ATOM 14200 H11Y POPC 54 -29.390 38.898 8.147 1.00 1.00 MEMB H +ATOM 14201 C312 POPC 54 -30.168 39.328 6.217 1.00 1.00 MEMB C +ATOM 14202 H12X POPC 54 -29.181 39.620 5.790 1.00 1.00 MEMB H +ATOM 14203 H12Y POPC 54 -30.950 39.937 5.710 1.00 1.00 MEMB H +ATOM 14204 C313 POPC 54 -30.379 37.864 5.857 1.00 1.00 MEMB C +ATOM 14205 H13X POPC 54 -31.459 37.628 6.036 1.00 1.00 MEMB H +ATOM 14206 H13Y POPC 54 -29.806 37.169 6.510 1.00 1.00 MEMB H +ATOM 14207 C314 POPC 54 -29.938 37.687 4.390 1.00 1.00 MEMB C +ATOM 14208 H14X POPC 54 -30.589 38.272 3.712 1.00 1.00 MEMB H +ATOM 14209 H14Y POPC 54 -29.956 36.656 4.051 1.00 1.00 MEMB H +ATOM 14210 C315 POPC 54 -28.453 37.658 4.074 1.00 1.00 MEMB C +ATOM 14211 H15X POPC 54 -27.949 37.210 4.964 1.00 1.00 MEMB H +ATOM 14212 H15Y POPC 54 -28.133 38.702 3.919 1.00 1.00 MEMB H +ATOM 14213 C316 POPC 54 -28.114 36.759 2.855 1.00 1.00 MEMB C +ATOM 14214 H16X POPC 54 -28.775 36.978 1.992 1.00 1.00 MEMB H +ATOM 14215 H16Y POPC 54 -28.234 35.674 3.089 1.00 1.00 MEMB H +ATOM 14216 H16Z POPC 54 -27.064 36.926 2.549 1.00 1.00 MEMB H +ATOM 14217 N POPC 55 37.338 -34.669 19.819 1.00 1.00 MEMB N +ATOM 14218 C12 POPC 55 36.043 -35.425 20.038 1.00 1.00 MEMB C +ATOM 14219 H12A POPC 55 35.609 -35.077 20.975 1.00 1.00 MEMB H +ATOM 14220 H12B POPC 55 36.226 -36.483 20.148 1.00 1.00 MEMB H +ATOM 14221 C13 POPC 55 37.077 -33.235 20.183 1.00 1.00 MEMB C +ATOM 14222 H13A POPC 55 36.703 -33.106 21.198 1.00 1.00 MEMB H +ATOM 14223 H13B POPC 55 37.948 -32.616 20.057 1.00 1.00 MEMB H +ATOM 14224 H13C POPC 55 36.258 -32.870 19.547 1.00 1.00 MEMB H +ATOM 14225 C14 POPC 55 38.409 -35.248 20.696 1.00 1.00 MEMB C +ATOM 14226 H14A POPC 55 38.200 -35.101 21.750 1.00 1.00 MEMB H +ATOM 14227 H14B POPC 55 38.516 -36.319 20.564 1.00 1.00 MEMB H +ATOM 14228 H14C POPC 55 39.366 -34.786 20.521 1.00 1.00 MEMB H +ATOM 14229 C15 POPC 55 37.697 -34.750 18.368 1.00 1.00 MEMB C +ATOM 14230 H15A POPC 55 37.808 -35.782 18.068 1.00 1.00 MEMB H +ATOM 14231 H15B POPC 55 38.594 -34.200 18.132 1.00 1.00 MEMB H +ATOM 14232 H15C POPC 55 36.862 -34.338 17.781 1.00 1.00 MEMB H +ATOM 14233 C11 POPC 55 34.930 -35.278 18.996 1.00 1.00 MEMB C +ATOM 14234 H11A POPC 55 34.083 -35.789 19.453 1.00 1.00 MEMB H +ATOM 14235 H11B POPC 55 35.110 -35.790 18.028 1.00 1.00 MEMB H +ATOM 14236 P POPC 55 33.186 -33.525 18.236 1.00 1.00 MEMB P +ATOM 14237 O13 POPC 55 32.085 -33.844 19.157 1.00 1.00 MEMB O +ATOM 14238 O14 POPC 55 33.144 -33.981 16.828 1.00 1.00 MEMB O +ATOM 14239 O12 POPC 55 34.606 -33.925 18.819 1.00 1.00 MEMB O +ATOM 14240 O11 POPC 55 33.428 -32.007 18.449 1.00 1.00 MEMB O +ATOM 14241 C1 POPC 55 34.679 -31.399 18.310 1.00 1.00 MEMB C +ATOM 14242 HA POPC 55 35.460 -32.038 17.831 1.00 1.00 MEMB H +ATOM 14243 HB POPC 55 35.128 -31.078 19.277 1.00 1.00 MEMB H +ATOM 14244 C2 POPC 55 34.434 -30.360 17.277 1.00 1.00 MEMB C +ATOM 14245 HS POPC 55 34.037 -29.409 17.787 1.00 1.00 MEMB H +ATOM 14246 O21 POPC 55 33.568 -30.868 16.198 1.00 1.00 MEMB O +ATOM 14247 C21 POPC 55 33.282 -30.061 15.132 1.00 1.00 MEMB C +ATOM 14248 O22 POPC 55 32.810 -28.959 15.392 1.00 1.00 MEMB O +ATOM 14249 C22 POPC 55 33.586 -30.729 13.560 1.00 1.00 MEMB C +ATOM 14250 H2R POPC 55 33.155 -31.741 13.587 1.00 1.00 MEMB H +ATOM 14251 H2S POPC 55 34.599 -31.078 13.554 1.00 1.00 MEMB H +ATOM 14252 C3 POPC 55 35.837 -30.162 16.742 1.00 1.00 MEMB C +ATOM 14253 HX POPC 55 36.623 -29.666 17.352 1.00 1.00 MEMB H +ATOM 14254 HY POPC 55 35.350 -29.421 16.156 1.00 1.00 MEMB H +ATOM 14255 O31 POPC 55 36.284 -31.168 15.812 1.00 1.00 MEMB O +ATOM 14256 C31 POPC 55 37.447 -31.060 15.185 1.00 1.00 MEMB C +ATOM 14257 O32 POPC 55 38.383 -30.363 15.541 1.00 1.00 MEMB O +ATOM 14258 C32 POPC 55 37.462 -32.024 13.997 1.00 1.00 MEMB C +ATOM 14259 H2X POPC 55 36.511 -32.575 13.978 1.00 1.00 MEMB H +ATOM 14260 H2Y POPC 55 38.182 -32.806 14.257 1.00 1.00 MEMB H +ATOM 14261 C23 POPC 55 33.023 -30.335 11.990 1.00 1.00 MEMB C +ATOM 14262 H3R POPC 55 32.131 -29.711 12.024 1.00 1.00 MEMB H +ATOM 14263 H3S POPC 55 32.472 -31.198 11.590 1.00 1.00 MEMB H +ATOM 14264 C24 POPC 55 33.775 -29.637 10.763 1.00 1.00 MEMB C +ATOM 14265 H4R POPC 55 34.794 -29.895 10.869 1.00 1.00 MEMB H +ATOM 14266 H4S POPC 55 34.259 -28.665 10.708 1.00 1.00 MEMB H +ATOM 14267 C25 POPC 55 32.989 -28.998 9.574 1.00 1.00 MEMB C +ATOM 14268 H5R POPC 55 33.154 -27.937 9.248 1.00 1.00 MEMB H +ATOM 14269 H5S POPC 55 31.924 -28.984 9.702 1.00 1.00 MEMB H +ATOM 14270 C26 POPC 55 33.207 -29.783 8.446 1.00 1.00 MEMB C +ATOM 14271 H6R POPC 55 34.317 -29.835 8.429 1.00 1.00 MEMB H +ATOM 14272 H6S POPC 55 32.764 -29.177 7.617 1.00 1.00 MEMB H +ATOM 14273 C27 POPC 55 32.464 -31.023 8.859 1.00 1.00 MEMB C +ATOM 14274 H7R POPC 55 31.398 -30.889 9.039 1.00 1.00 MEMB H +ATOM 14275 H7S POPC 55 32.840 -31.573 9.744 1.00 1.00 MEMB H +ATOM 14276 C28 POPC 55 32.559 -31.910 7.737 1.00 1.00 MEMB C +ATOM 14277 H8R POPC 55 32.210 -32.885 8.136 1.00 1.00 MEMB H +ATOM 14278 H8S POPC 55 33.609 -31.879 7.426 1.00 1.00 MEMB H +ATOM 14279 C29 POPC 55 31.773 -31.381 6.621 1.00 1.00 MEMB C +ATOM 14280 H91 POPC 55 31.777 -30.295 6.388 1.00 1.00 MEMB H +ATOM 14281 C210 POPC 55 30.717 -32.044 6.264 1.00 1.00 MEMB C +ATOM 14282 H101 POPC 55 30.402 -31.708 5.282 1.00 1.00 MEMB H +ATOM 14283 C211 POPC 55 30.058 -33.318 6.769 1.00 1.00 MEMB C +ATOM 14284 H11R POPC 55 28.974 -33.195 7.016 1.00 1.00 MEMB H +ATOM 14285 H11S POPC 55 30.410 -33.701 7.738 1.00 1.00 MEMB H +ATOM 14286 C212 POPC 55 30.216 -34.258 5.594 1.00 1.00 MEMB C +ATOM 14287 H12R POPC 55 29.500 -34.063 4.794 1.00 1.00 MEMB H +ATOM 14288 H12S POPC 55 29.951 -35.283 5.895 1.00 1.00 MEMB H +ATOM 14289 C213 POPC 55 31.595 -34.101 4.947 1.00 1.00 MEMB C +ATOM 14290 H13R POPC 55 32.316 -33.890 5.772 1.00 1.00 MEMB H +ATOM 14291 H13S POPC 55 31.640 -33.236 4.237 1.00 1.00 MEMB H +ATOM 14292 C214 POPC 55 32.007 -35.370 4.276 1.00 1.00 MEMB C +ATOM 14293 H14R POPC 55 31.604 -36.188 4.916 1.00 1.00 MEMB H +ATOM 14294 H14S POPC 55 33.113 -35.407 4.322 1.00 1.00 MEMB H +ATOM 14295 C215 POPC 55 31.439 -35.515 2.858 1.00 1.00 MEMB C +ATOM 14296 H15R POPC 55 30.345 -35.320 2.899 1.00 1.00 MEMB H +ATOM 14297 H15S POPC 55 31.592 -36.576 2.568 1.00 1.00 MEMB H +ATOM 14298 C216 POPC 55 32.064 -34.641 1.751 1.00 1.00 MEMB C +ATOM 14299 H16R POPC 55 31.918 -33.560 1.967 1.00 1.00 MEMB H +ATOM 14300 H16S POPC 55 31.521 -34.877 0.807 1.00 1.00 MEMB H +ATOM 14301 C217 POPC 55 33.545 -34.965 1.530 1.00 1.00 MEMB C +ATOM 14302 H17R POPC 55 33.604 -36.055 1.306 1.00 1.00 MEMB H +ATOM 14303 H17S POPC 55 34.102 -34.790 2.475 1.00 1.00 MEMB H +ATOM 14304 C218 POPC 55 34.250 -34.243 0.381 1.00 1.00 MEMB C +ATOM 14305 H18R POPC 55 35.301 -34.608 0.339 1.00 1.00 MEMB H +ATOM 14306 H18S POPC 55 34.281 -33.142 0.501 1.00 1.00 MEMB H +ATOM 14307 H18T POPC 55 33.761 -34.476 -0.588 1.00 1.00 MEMB H +ATOM 14308 C33 POPC 55 37.866 -31.470 12.604 1.00 1.00 MEMB C +ATOM 14309 H3X POPC 55 38.461 -32.258 12.091 1.00 1.00 MEMB H +ATOM 14310 H3Y POPC 55 38.480 -30.550 12.636 1.00 1.00 MEMB H +ATOM 14311 C34 POPC 55 36.689 -31.086 11.726 1.00 1.00 MEMB C +ATOM 14312 H4X POPC 55 36.272 -30.191 12.212 1.00 1.00 MEMB H +ATOM 14313 H4Y POPC 55 35.897 -31.864 11.733 1.00 1.00 MEMB H +ATOM 14314 C35 POPC 55 37.098 -30.713 10.291 1.00 1.00 MEMB C +ATOM 14315 H5X POPC 55 38.030 -30.109 10.318 1.00 1.00 MEMB H +ATOM 14316 H5Y POPC 55 36.331 -30.085 9.787 1.00 1.00 MEMB H +ATOM 14317 C36 POPC 55 37.256 -31.968 9.451 1.00 1.00 MEMB C +ATOM 14318 H6X POPC 55 37.790 -32.718 10.074 1.00 1.00 MEMB H +ATOM 14319 H6Y POPC 55 37.869 -31.758 8.549 1.00 1.00 MEMB H +ATOM 14320 C37 POPC 55 35.899 -32.535 9.022 1.00 1.00 MEMB C +ATOM 14321 H7X POPC 55 35.479 -31.920 8.202 1.00 1.00 MEMB H +ATOM 14322 H7Y POPC 55 35.169 -32.455 9.859 1.00 1.00 MEMB H +ATOM 14323 C38 POPC 55 36.025 -34.003 8.614 1.00 1.00 MEMB C +ATOM 14324 H8X POPC 55 35.015 -34.465 8.566 1.00 1.00 MEMB H +ATOM 14325 H8Y POPC 55 36.589 -34.513 9.430 1.00 1.00 MEMB H +ATOM 14326 C39 POPC 55 36.738 -34.226 7.267 1.00 1.00 MEMB C +ATOM 14327 H9X POPC 55 36.727 -35.320 7.063 1.00 1.00 MEMB H +ATOM 14328 H9Y POPC 55 37.800 -33.905 7.352 1.00 1.00 MEMB H +ATOM 14329 C310 POPC 55 36.089 -33.517 6.060 1.00 1.00 MEMB C +ATOM 14330 H10X POPC 55 36.043 -32.419 6.228 1.00 1.00 MEMB H +ATOM 14331 H10Y POPC 55 35.039 -33.878 5.970 1.00 1.00 MEMB H +ATOM 14332 C311 POPC 55 36.852 -33.781 4.749 1.00 1.00 MEMB C +ATOM 14333 H11X POPC 55 36.901 -34.878 4.574 1.00 1.00 MEMB H +ATOM 14334 H11Y POPC 55 37.892 -33.394 4.833 1.00 1.00 MEMB H +ATOM 14335 C312 POPC 55 36.217 -33.178 3.496 1.00 1.00 MEMB C +ATOM 14336 H12X POPC 55 35.106 -33.217 3.539 1.00 1.00 MEMB H +ATOM 14337 H12Y POPC 55 36.537 -33.767 2.605 1.00 1.00 MEMB H +ATOM 14338 C313 POPC 55 36.649 -31.757 3.207 1.00 1.00 MEMB C +ATOM 14339 H13X POPC 55 37.737 -31.721 2.956 1.00 1.00 MEMB H +ATOM 14340 H13Y POPC 55 36.495 -31.108 4.099 1.00 1.00 MEMB H +ATOM 14341 C314 POPC 55 35.828 -31.271 2.018 1.00 1.00 MEMB C +ATOM 14342 H14X POPC 55 34.766 -31.113 2.304 1.00 1.00 MEMB H +ATOM 14343 H14Y POPC 55 35.924 -31.959 1.149 1.00 1.00 MEMB H +ATOM 14344 C315 POPC 55 36.330 -29.965 1.574 1.00 1.00 MEMB C +ATOM 14345 H15X POPC 55 35.807 -29.551 0.694 1.00 1.00 MEMB H +ATOM 14346 H15Y POPC 55 37.383 -30.187 1.240 1.00 1.00 MEMB H +ATOM 14347 C316 POPC 55 36.304 -28.974 2.728 1.00 1.00 MEMB C +ATOM 14348 H16X POPC 55 37.208 -29.174 3.352 1.00 1.00 MEMB H +ATOM 14349 H16Y POPC 55 35.412 -28.908 3.360 1.00 1.00 MEMB H +ATOM 14350 H16Z POPC 55 36.391 -27.948 2.306 1.00 1.00 MEMB H +ATOM 14351 N POPC 56 28.827 41.398 18.556 1.00 1.00 MEMB N +ATOM 14352 C12 POPC 56 27.347 41.550 18.861 1.00 1.00 MEMB C +ATOM 14353 H12A POPC 56 26.933 42.249 18.153 1.00 1.00 MEMB H +ATOM 14354 H12B POPC 56 27.244 41.989 19.845 1.00 1.00 MEMB H +ATOM 14355 C13 POPC 56 29.499 40.655 19.656 1.00 1.00 MEMB C +ATOM 14356 H13A POPC 56 29.201 39.600 19.670 1.00 1.00 MEMB H +ATOM 14357 H13B POPC 56 30.571 40.745 19.628 1.00 1.00 MEMB H +ATOM 14358 H13C POPC 56 29.139 41.031 20.606 1.00 1.00 MEMB H +ATOM 14359 C14 POPC 56 28.968 40.665 17.255 1.00 1.00 MEMB C +ATOM 14360 H14A POPC 56 28.208 39.875 17.201 1.00 1.00 MEMB H +ATOM 14361 H14B POPC 56 28.867 41.333 16.412 1.00 1.00 MEMB H +ATOM 14362 H14C POPC 56 29.904 40.134 17.175 1.00 1.00 MEMB H +ATOM 14363 C15 POPC 56 29.513 42.714 18.485 1.00 1.00 MEMB C +ATOM 14364 H15A POPC 56 29.040 43.371 17.775 1.00 1.00 MEMB H +ATOM 14365 H15B POPC 56 30.548 42.567 18.180 1.00 1.00 MEMB H +ATOM 14366 H15C POPC 56 29.529 43.199 19.460 1.00 1.00 MEMB H +ATOM 14367 C11 POPC 56 26.485 40.258 18.795 1.00 1.00 MEMB C +ATOM 14368 H11A POPC 56 26.403 39.931 17.738 1.00 1.00 MEMB H +ATOM 14369 H11B POPC 56 25.447 40.485 19.151 1.00 1.00 MEMB H +ATOM 14370 P POPC 56 27.194 37.716 19.270 1.00 1.00 MEMB P +ATOM 14371 O13 POPC 56 27.450 36.894 20.471 1.00 1.00 MEMB O +ATOM 14372 O14 POPC 56 27.973 37.607 18.030 1.00 1.00 MEMB O +ATOM 14373 O12 POPC 56 27.097 39.245 19.579 1.00 1.00 MEMB O +ATOM 14374 O11 POPC 56 25.671 37.570 19.088 1.00 1.00 MEMB O +ATOM 14375 C1 POPC 56 25.054 36.337 19.343 1.00 1.00 MEMB C +ATOM 14376 HA POPC 56 24.433 36.459 20.225 1.00 1.00 MEMB H +ATOM 14377 HB POPC 56 25.675 35.411 19.509 1.00 1.00 MEMB H +ATOM 14378 C2 POPC 56 24.389 36.174 18.066 1.00 1.00 MEMB C +ATOM 14379 HS POPC 56 23.533 35.433 18.275 1.00 1.00 MEMB H +ATOM 14380 O21 POPC 56 25.453 35.605 17.340 1.00 1.00 MEMB O +ATOM 14381 C21 POPC 56 24.919 35.546 16.261 1.00 1.00 MEMB C +ATOM 14382 O22 POPC 56 23.657 35.541 16.166 1.00 1.00 MEMB O +ATOM 14383 C22 POPC 56 26.186 35.243 15.197 1.00 1.00 MEMB C +ATOM 14384 H2R POPC 56 26.899 34.959 15.922 1.00 1.00 MEMB H +ATOM 14385 H2S POPC 56 26.526 36.277 15.087 1.00 1.00 MEMB H +ATOM 14386 C3 POPC 56 23.867 37.615 17.431 1.00 1.00 MEMB C +ATOM 14387 HX POPC 56 23.553 38.246 18.227 1.00 1.00 MEMB H +ATOM 14388 HY POPC 56 22.996 37.409 16.809 1.00 1.00 MEMB H +ATOM 14389 O31 POPC 56 24.658 38.513 16.717 1.00 1.00 MEMB O +ATOM 14390 C31 POPC 56 23.991 39.098 15.734 1.00 1.00 MEMB C +ATOM 14391 O32 POPC 56 23.065 38.653 15.086 1.00 1.00 MEMB O +ATOM 14392 C32 POPC 56 24.396 40.493 15.803 1.00 1.00 MEMB C +ATOM 14393 H2X POPC 56 25.503 40.461 15.819 1.00 1.00 MEMB H +ATOM 14394 H2Y POPC 56 23.997 40.884 16.774 1.00 1.00 MEMB H +ATOM 14395 C23 POPC 56 26.254 34.421 13.654 1.00 1.00 MEMB C +ATOM 14396 H3R POPC 56 25.484 34.562 12.909 1.00 1.00 MEMB H +ATOM 14397 H3S POPC 56 25.969 33.363 13.595 1.00 1.00 MEMB H +ATOM 14398 C24 POPC 56 27.104 34.842 12.447 1.00 1.00 MEMB C +ATOM 14399 H4R POPC 56 28.097 34.524 12.761 1.00 1.00 MEMB H +ATOM 14400 H4S POPC 56 27.106 35.944 12.315 1.00 1.00 MEMB H +ATOM 14401 C25 POPC 56 26.814 34.053 11.097 1.00 1.00 MEMB C +ATOM 14402 H5R POPC 56 26.518 32.994 11.198 1.00 1.00 MEMB H +ATOM 14403 H5S POPC 56 27.801 34.182 10.619 1.00 1.00 MEMB H +ATOM 14404 C26 POPC 56 25.883 34.596 10.023 1.00 1.00 MEMB C +ATOM 14405 H6R POPC 56 26.172 35.674 10.108 1.00 1.00 MEMB H +ATOM 14406 H6S POPC 56 24.799 34.428 10.227 1.00 1.00 MEMB H +ATOM 14407 C27 POPC 56 25.966 34.285 8.547 1.00 1.00 MEMB C +ATOM 14408 H7R POPC 56 24.927 34.382 8.112 1.00 1.00 MEMB H +ATOM 14409 H7S POPC 56 26.191 33.225 8.457 1.00 1.00 MEMB H +ATOM 14410 C28 POPC 56 26.816 35.375 7.868 1.00 1.00 MEMB C +ATOM 14411 H8R POPC 56 26.488 36.396 7.996 1.00 1.00 MEMB H +ATOM 14412 H8S POPC 56 26.753 35.236 6.770 1.00 1.00 MEMB H +ATOM 14413 C29 POPC 56 28.097 35.700 8.536 1.00 1.00 MEMB C +ATOM 14414 H91 POPC 56 28.060 36.243 9.497 1.00 1.00 MEMB H +ATOM 14415 C210 POPC 56 29.232 35.361 8.015 1.00 1.00 MEMB C +ATOM 14416 H101 POPC 56 30.126 35.362 8.647 1.00 1.00 MEMB H +ATOM 14417 C211 POPC 56 29.280 34.625 6.732 1.00 1.00 MEMB C +ATOM 14418 H11R POPC 56 28.331 34.283 6.260 1.00 1.00 MEMB H +ATOM 14419 H11S POPC 56 29.709 33.723 7.080 1.00 1.00 MEMB H +ATOM 14420 C212 POPC 56 30.288 35.192 5.762 1.00 1.00 MEMB C +ATOM 14421 H12R POPC 56 30.618 34.356 5.107 1.00 1.00 MEMB H +ATOM 14422 H12S POPC 56 31.180 35.509 6.348 1.00 1.00 MEMB H +ATOM 14423 C213 POPC 56 29.764 36.394 4.979 1.00 1.00 MEMB C +ATOM 14424 H13R POPC 56 30.587 36.772 4.337 1.00 1.00 MEMB H +ATOM 14425 H13S POPC 56 29.478 37.186 5.708 1.00 1.00 MEMB H +ATOM 14426 C214 POPC 56 28.530 36.158 4.118 1.00 1.00 MEMB C +ATOM 14427 H14R POPC 56 28.342 37.058 3.490 1.00 1.00 MEMB H +ATOM 14428 H14S POPC 56 27.638 36.018 4.770 1.00 1.00 MEMB H +ATOM 14429 C215 POPC 56 28.597 34.954 3.206 1.00 1.00 MEMB C +ATOM 14430 H15R POPC 56 28.983 34.049 3.709 1.00 1.00 MEMB H +ATOM 14431 H15S POPC 56 29.259 35.183 2.332 1.00 1.00 MEMB H +ATOM 14432 C216 POPC 56 27.166 34.592 2.857 1.00 1.00 MEMB C +ATOM 14433 H16R POPC 56 26.541 34.570 3.763 1.00 1.00 MEMB H +ATOM 14434 H16S POPC 56 26.973 33.610 2.366 1.00 1.00 MEMB H +ATOM 14435 C217 POPC 56 26.628 35.559 1.897 1.00 1.00 MEMB C +ATOM 14436 H17R POPC 56 26.723 35.079 0.951 1.00 1.00 MEMB H +ATOM 14437 H17S POPC 56 27.021 36.606 1.864 1.00 1.00 MEMB H +ATOM 14438 C218 POPC 56 25.196 35.470 1.917 1.00 1.00 MEMB C +ATOM 14439 H18R POPC 56 24.859 35.679 2.961 1.00 1.00 MEMB H +ATOM 14440 H18S POPC 56 24.705 34.562 1.527 1.00 1.00 MEMB H +ATOM 14441 H18T POPC 56 24.975 36.287 1.192 1.00 1.00 MEMB H +ATOM 14442 C33 POPC 56 23.702 41.178 14.635 1.00 1.00 MEMB C +ATOM 14443 H3X POPC 56 23.735 42.253 14.886 1.00 1.00 MEMB H +ATOM 14444 H3Y POPC 56 22.623 40.885 14.543 1.00 1.00 MEMB H +ATOM 14445 C34 POPC 56 24.413 41.102 13.290 1.00 1.00 MEMB C +ATOM 14446 H4X POPC 56 25.478 41.389 13.403 1.00 1.00 MEMB H +ATOM 14447 H4Y POPC 56 23.860 41.726 12.557 1.00 1.00 MEMB H +ATOM 14448 C35 POPC 56 24.488 39.783 12.617 1.00 1.00 MEMB C +ATOM 14449 H5X POPC 56 23.457 39.384 12.497 1.00 1.00 MEMB H +ATOM 14450 H5Y POPC 56 25.119 39.179 13.319 1.00 1.00 MEMB H +ATOM 14451 C36 POPC 56 25.160 39.867 11.247 1.00 1.00 MEMB C +ATOM 14452 H6X POPC 56 25.841 38.999 11.135 1.00 1.00 MEMB H +ATOM 14453 H6Y POPC 56 25.890 40.690 11.244 1.00 1.00 MEMB H +ATOM 14454 C37 POPC 56 24.185 40.084 10.068 1.00 1.00 MEMB C +ATOM 14455 H7X POPC 56 23.711 41.067 10.105 1.00 1.00 MEMB H +ATOM 14456 H7Y POPC 56 23.271 39.453 9.996 1.00 1.00 MEMB H +ATOM 14457 C38 POPC 56 24.866 39.802 8.749 1.00 1.00 MEMB C +ATOM 14458 H8X POPC 56 24.064 39.809 7.985 1.00 1.00 MEMB H +ATOM 14459 H8Y POPC 56 25.426 38.846 8.845 1.00 1.00 MEMB H +ATOM 14460 C39 POPC 56 25.982 40.675 8.302 1.00 1.00 MEMB C +ATOM 14461 H9X POPC 56 26.710 40.626 9.142 1.00 1.00 MEMB H +ATOM 14462 H9Y POPC 56 25.537 41.682 8.187 1.00 1.00 MEMB H +ATOM 14463 C310 POPC 56 26.657 40.152 7.016 1.00 1.00 MEMB C +ATOM 14464 H10X POPC 56 26.953 39.078 7.092 1.00 1.00 MEMB H +ATOM 14465 H10Y POPC 56 27.598 40.735 6.937 1.00 1.00 MEMB H +ATOM 14466 C311 POPC 56 25.825 40.376 5.741 1.00 1.00 MEMB C +ATOM 14467 H11X POPC 56 25.145 41.237 5.922 1.00 1.00 MEMB H +ATOM 14468 H11Y POPC 56 25.211 39.499 5.501 1.00 1.00 MEMB H +ATOM 14469 C312 POPC 56 26.653 40.601 4.475 1.00 1.00 MEMB C +ATOM 14470 H12X POPC 56 27.225 39.680 4.215 1.00 1.00 MEMB H +ATOM 14471 H12Y POPC 56 27.375 41.415 4.692 1.00 1.00 MEMB H +ATOM 14472 C313 POPC 56 25.826 41.047 3.266 1.00 1.00 MEMB C +ATOM 14473 H13X POPC 56 26.530 41.322 2.447 1.00 1.00 MEMB H +ATOM 14474 H13Y POPC 56 25.218 41.946 3.518 1.00 1.00 MEMB H +ATOM 14475 C314 POPC 56 24.896 40.010 2.655 1.00 1.00 MEMB C +ATOM 14476 H14X POPC 56 24.039 39.825 3.338 1.00 1.00 MEMB H +ATOM 14477 H14Y POPC 56 25.437 39.045 2.522 1.00 1.00 MEMB H +ATOM 14478 C315 POPC 56 24.359 40.617 1.342 1.00 1.00 MEMB C +ATOM 14479 H15X POPC 56 25.210 40.800 0.649 1.00 1.00 MEMB H +ATOM 14480 H15Y POPC 56 23.887 41.522 1.689 1.00 1.00 MEMB H +ATOM 14481 C316 POPC 56 23.287 39.919 0.554 1.00 1.00 MEMB C +ATOM 14482 H16X POPC 56 23.961 39.055 0.428 1.00 1.00 MEMB H +ATOM 14483 H16Y POPC 56 23.022 40.121 -0.493 1.00 1.00 MEMB H +ATOM 14484 H16Z POPC 56 22.367 39.639 1.110 1.00 1.00 MEMB H +ATOM 14485 N POPC 57 35.062 37.139 20.060 1.00 1.00 MEMB N +ATOM 14486 C12 POPC 57 35.417 35.844 19.378 1.00 1.00 MEMB C +ATOM 14487 H12A POPC 57 34.504 35.429 19.002 1.00 1.00 MEMB H +ATOM 14488 H12B POPC 57 35.841 35.165 20.110 1.00 1.00 MEMB H +ATOM 14489 C13 POPC 57 34.614 38.151 19.047 1.00 1.00 MEMB C +ATOM 14490 H13A POPC 57 35.343 38.202 18.239 1.00 1.00 MEMB H +ATOM 14491 H13B POPC 57 33.648 37.884 18.636 1.00 1.00 MEMB H +ATOM 14492 H13C POPC 57 34.524 39.134 19.488 1.00 1.00 MEMB H +ATOM 14493 C14 POPC 57 33.925 36.984 21.021 1.00 1.00 MEMB C +ATOM 14494 H14A POPC 57 33.719 37.921 21.548 1.00 1.00 MEMB H +ATOM 14495 H14B POPC 57 33.023 36.681 20.500 1.00 1.00 MEMB H +ATOM 14496 H14C POPC 57 34.141 36.278 21.809 1.00 1.00 MEMB H +ATOM 14497 C15 POPC 57 36.279 37.636 20.767 1.00 1.00 MEMB C +ATOM 14498 H15A POPC 57 36.702 36.968 21.509 1.00 1.00 MEMB H +ATOM 14499 H15B POPC 57 36.024 38.511 21.337 1.00 1.00 MEMB H +ATOM 14500 H15C POPC 57 37.083 37.922 20.095 1.00 1.00 MEMB H +ATOM 14501 C11 POPC 57 36.447 35.864 18.221 1.00 1.00 MEMB C +ATOM 14502 H11A POPC 57 36.172 36.611 17.443 1.00 1.00 MEMB H +ATOM 14503 H11B POPC 57 36.383 34.862 17.735 1.00 1.00 MEMB H +ATOM 14504 P POPC 57 38.818 37.087 18.188 1.00 1.00 MEMB P +ATOM 14505 O13 POPC 57 39.439 36.636 16.922 1.00 1.00 MEMB O +ATOM 14506 O14 POPC 57 39.722 37.553 19.263 1.00 1.00 MEMB O +ATOM 14507 O12 POPC 57 37.762 36.036 18.737 1.00 1.00 MEMB O +ATOM 14508 O11 POPC 57 37.883 38.331 17.806 1.00 1.00 MEMB O +ATOM 14509 C1 POPC 57 38.633 39.514 17.452 1.00 1.00 MEMB C +ATOM 14510 HA POPC 57 39.600 39.275 16.937 1.00 1.00 MEMB H +ATOM 14511 HB POPC 57 38.887 40.057 18.390 1.00 1.00 MEMB H +ATOM 14512 C2 POPC 57 37.847 40.449 16.481 1.00 1.00 MEMB C +ATOM 14513 HS POPC 57 37.046 40.920 17.089 1.00 1.00 MEMB H +ATOM 14514 O21 POPC 57 37.298 39.691 15.384 1.00 1.00 MEMB O +ATOM 14515 C21 POPC 57 36.373 40.359 14.687 1.00 1.00 MEMB C +ATOM 14516 O22 POPC 57 36.044 41.509 14.915 1.00 1.00 MEMB O +ATOM 14517 C22 POPC 57 35.698 39.413 13.712 1.00 1.00 MEMB C +ATOM 14518 H2R POPC 57 34.624 39.375 13.975 1.00 1.00 MEMB H +ATOM 14519 H2S POPC 57 36.129 38.396 13.849 1.00 1.00 MEMB H +ATOM 14520 C3 POPC 57 38.744 41.595 15.946 1.00 1.00 MEMB C +ATOM 14521 HX POPC 57 39.100 42.100 16.850 1.00 1.00 MEMB H +ATOM 14522 HY POPC 57 38.231 42.355 15.327 1.00 1.00 MEMB H +ATOM 14523 O31 POPC 57 39.855 41.066 15.255 1.00 1.00 MEMB O +ATOM 14524 C31 POPC 57 39.556 40.801 13.998 1.00 1.00 MEMB C +ATOM 14525 O32 POPC 57 38.768 41.365 13.274 1.00 1.00 MEMB O +ATOM 14526 C32 POPC 57 40.503 39.775 13.592 1.00 1.00 MEMB C +ATOM 14527 H2X POPC 57 41.024 39.358 14.479 1.00 1.00 MEMB H +ATOM 14528 H2Y POPC 57 41.147 40.562 13.147 1.00 1.00 MEMB H +ATOM 14529 C23 POPC 57 35.903 39.810 12.236 1.00 1.00 MEMB C +ATOM 14530 H3R POPC 57 35.537 38.945 11.636 1.00 1.00 MEMB H +ATOM 14531 H3S POPC 57 36.990 39.920 12.027 1.00 1.00 MEMB H +ATOM 14532 C24 POPC 57 35.119 41.034 11.732 1.00 1.00 MEMB C +ATOM 14533 H4R POPC 57 35.456 41.969 12.233 1.00 1.00 MEMB H +ATOM 14534 H4S POPC 57 34.041 40.898 11.978 1.00 1.00 MEMB H +ATOM 14535 C25 POPC 57 35.193 41.140 10.198 1.00 1.00 MEMB C +ATOM 14536 H5R POPC 57 34.533 41.946 9.811 1.00 1.00 MEMB H +ATOM 14537 H5S POPC 57 34.798 40.176 9.804 1.00 1.00 MEMB H +ATOM 14538 C26 POPC 57 36.596 41.330 9.613 1.00 1.00 MEMB C +ATOM 14539 H6R POPC 57 37.256 40.521 9.996 1.00 1.00 MEMB H +ATOM 14540 H6S POPC 57 37.038 42.304 9.918 1.00 1.00 MEMB H +ATOM 14541 C27 POPC 57 36.554 41.238 8.084 1.00 1.00 MEMB C +ATOM 14542 H7R POPC 57 35.750 41.887 7.671 1.00 1.00 MEMB H +ATOM 14543 H7S POPC 57 36.353 40.186 7.774 1.00 1.00 MEMB H +ATOM 14544 C28 POPC 57 37.845 41.633 7.402 1.00 1.00 MEMB C +ATOM 14545 H8R POPC 57 38.052 42.720 7.544 1.00 1.00 MEMB H +ATOM 14546 H8S POPC 57 37.581 41.543 6.326 1.00 1.00 MEMB H +ATOM 14547 C29 POPC 57 38.938 40.677 7.873 1.00 1.00 MEMB C +ATOM 14548 H91 POPC 57 38.996 40.483 8.952 1.00 1.00 MEMB H +ATOM 14549 C210 POPC 57 39.854 40.087 7.098 1.00 1.00 MEMB C +ATOM 14550 H101 POPC 57 40.850 39.922 7.554 1.00 1.00 MEMB H +ATOM 14551 C211 POPC 57 39.847 40.391 5.631 1.00 1.00 MEMB C +ATOM 14552 H11R POPC 57 40.898 40.664 5.463 1.00 1.00 MEMB H +ATOM 14553 H11S POPC 57 39.182 41.237 5.412 1.00 1.00 MEMB H +ATOM 14554 C212 POPC 57 40.284 39.809 4.343 1.00 1.00 MEMB C +ATOM 14555 H12R POPC 57 39.564 39.034 4.427 1.00 1.00 MEMB H +ATOM 14556 H12S POPC 57 41.348 39.412 4.296 1.00 1.00 MEMB H +ATOM 14557 C213 POPC 57 40.012 40.624 3.114 1.00 1.00 MEMB C +ATOM 14558 H13R POPC 57 39.921 41.660 2.966 1.00 1.00 MEMB H +ATOM 14559 H13S POPC 57 39.042 41.076 2.922 1.00 1.00 MEMB H +ATOM 14560 C214 POPC 57 40.889 40.077 2.054 1.00 1.00 MEMB C +ATOM 14561 H14R POPC 57 41.845 39.644 2.445 1.00 1.00 MEMB H +ATOM 14562 H14S POPC 57 41.249 40.341 1.083 1.00 1.00 MEMB H +ATOM 14563 C215 POPC 57 39.751 39.688 1.204 1.00 1.00 MEMB C +ATOM 14564 H15R POPC 57 38.933 40.413 1.221 1.00 1.00 MEMB H +ATOM 14565 H15S POPC 57 39.559 38.986 1.982 1.00 1.00 MEMB H +ATOM 14566 C216 POPC 57 39.903 39.046 -0.168 1.00 1.00 MEMB C +ATOM 14567 H16R POPC 57 40.957 39.119 -0.481 1.00 1.00 MEMB H +ATOM 14568 H16S POPC 57 39.506 39.800 -0.850 1.00 1.00 MEMB H +ATOM 14569 C217 POPC 57 39.313 37.545 -0.359 1.00 1.00 MEMB C +ATOM 14570 H17R POPC 57 39.558 37.286 -1.373 1.00 1.00 MEMB H +ATOM 14571 H17S POPC 57 38.343 37.999 -0.467 1.00 1.00 MEMB H +ATOM 14572 C218 POPC 57 39.257 36.041 0.477 1.00 1.00 MEMB C +ATOM 14573 H18R POPC 57 39.516 35.969 1.564 1.00 1.00 MEMB H +ATOM 14574 H18S POPC 57 39.619 35.394 -0.274 1.00 1.00 MEMB H +ATOM 14575 H18T POPC 57 38.498 35.307 0.738 1.00 1.00 MEMB H +ATOM 14576 C33 POPC 57 39.922 38.555 12.791 1.00 1.00 MEMB C +ATOM 14577 H3X POPC 57 39.309 38.898 11.929 1.00 1.00 MEMB H +ATOM 14578 H3Y POPC 57 39.475 37.846 13.508 1.00 1.00 MEMB H +ATOM 14579 C34 POPC 57 40.881 37.631 12.093 1.00 1.00 MEMB C +ATOM 14580 H4X POPC 57 41.652 37.095 12.733 1.00 1.00 MEMB H +ATOM 14581 H4Y POPC 57 41.234 38.450 11.440 1.00 1.00 MEMB H +ATOM 14582 C35 POPC 57 40.658 36.541 11.134 1.00 1.00 MEMB C +ATOM 14583 H5X POPC 57 40.636 35.537 11.610 1.00 1.00 MEMB H +ATOM 14584 H5Y POPC 57 41.689 36.772 10.774 1.00 1.00 MEMB H +ATOM 14585 C36 POPC 57 40.124 36.673 9.762 1.00 1.00 MEMB C +ATOM 14586 H6X POPC 57 40.585 37.556 9.245 1.00 1.00 MEMB H +ATOM 14587 H6Y POPC 57 39.061 36.845 9.984 1.00 1.00 MEMB H +ATOM 14588 C37 POPC 57 40.429 35.354 9.019 1.00 1.00 MEMB C +ATOM 14589 H7X POPC 57 40.394 34.470 9.684 1.00 1.00 MEMB H +ATOM 14590 H7Y POPC 57 41.400 35.247 8.511 1.00 1.00 MEMB H +ATOM 14591 C38 POPC 57 39.678 35.264 7.749 1.00 1.00 MEMB C +ATOM 14592 H8X POPC 57 40.270 34.652 7.020 1.00 1.00 MEMB H +ATOM 14593 H8Y POPC 57 39.596 36.322 7.410 1.00 1.00 MEMB H +ATOM 14594 C39 POPC 57 38.340 34.642 7.946 1.00 1.00 MEMB C +ATOM 14595 H9X POPC 57 37.800 35.257 8.701 1.00 1.00 MEMB H +ATOM 14596 H9Y POPC 57 38.495 33.619 8.353 1.00 1.00 MEMB H +ATOM 14597 C310 POPC 57 37.629 34.593 6.607 1.00 1.00 MEMB C +ATOM 14598 H10X POPC 57 37.183 33.587 6.470 1.00 1.00 MEMB H +ATOM 14599 H10Y POPC 57 38.370 34.747 5.785 1.00 1.00 MEMB H +ATOM 14600 C311 POPC 57 36.523 35.639 6.554 1.00 1.00 MEMB C +ATOM 14601 H11X POPC 57 36.971 36.659 6.630 1.00 1.00 MEMB H +ATOM 14602 H11Y POPC 57 35.844 35.477 7.419 1.00 1.00 MEMB H +ATOM 14603 C312 POPC 57 35.673 35.514 5.308 1.00 1.00 MEMB C +ATOM 14604 H12X POPC 57 34.840 36.254 5.331 1.00 1.00 MEMB H +ATOM 14605 H12Y POPC 57 35.239 34.496 5.206 1.00 1.00 MEMB H +ATOM 14606 C313 POPC 57 36.455 35.724 4.049 1.00 1.00 MEMB C +ATOM 14607 H13X POPC 57 37.229 34.935 3.912 1.00 1.00 MEMB H +ATOM 14608 H13Y POPC 57 37.047 36.661 4.149 1.00 1.00 MEMB H +ATOM 14609 C314 POPC 57 35.424 35.670 2.894 1.00 1.00 MEMB C +ATOM 14610 H14X POPC 57 34.854 34.740 2.900 1.00 1.00 MEMB H +ATOM 14611 H14Y POPC 57 35.956 35.387 1.992 1.00 1.00 MEMB H +ATOM 14612 C315 POPC 57 34.587 36.984 2.730 1.00 1.00 MEMB C +ATOM 14613 H15X POPC 57 35.198 37.877 2.964 1.00 1.00 MEMB H +ATOM 14614 H15Y POPC 57 33.838 36.973 3.535 1.00 1.00 MEMB H +ATOM 14615 C316 POPC 57 33.889 37.322 1.390 1.00 1.00 MEMB C +ATOM 14616 H16X POPC 57 34.552 37.846 0.665 1.00 1.00 MEMB H +ATOM 14617 H16Y POPC 57 33.068 38.037 1.565 1.00 1.00 MEMB H +ATOM 14618 H16Z POPC 57 33.530 36.418 0.865 1.00 1.00 MEMB H +ATOM 14619 N POPC 58 -38.091 -37.935 17.682 1.00 1.00 MEMB N +ATOM 14620 C12 POPC 58 -36.646 -37.496 17.550 1.00 1.00 MEMB C +ATOM 14621 H12A POPC 58 -36.428 -37.305 16.505 1.00 1.00 MEMB H +ATOM 14622 H12B POPC 58 -35.981 -38.302 17.856 1.00 1.00 MEMB H +ATOM 14623 C13 POPC 58 -38.973 -36.959 16.987 1.00 1.00 MEMB C +ATOM 14624 H13A POPC 58 -39.983 -37.054 17.363 1.00 1.00 MEMB H +ATOM 14625 H13B POPC 58 -38.646 -35.946 17.182 1.00 1.00 MEMB H +ATOM 14626 H13C POPC 58 -39.000 -37.137 15.912 1.00 1.00 MEMB H +ATOM 14627 C14 POPC 58 -38.278 -39.325 17.162 1.00 1.00 MEMB C +ATOM 14628 H14A POPC 58 -39.326 -39.618 17.217 1.00 1.00 MEMB H +ATOM 14629 H14B POPC 58 -37.998 -39.440 16.122 1.00 1.00 MEMB H +ATOM 14630 H14C POPC 58 -37.737 -40.047 17.763 1.00 1.00 MEMB H +ATOM 14631 C15 POPC 58 -38.497 -37.982 19.127 1.00 1.00 MEMB C +ATOM 14632 H15A POPC 58 -38.893 -37.032 19.446 1.00 1.00 MEMB H +ATOM 14633 H15B POPC 58 -37.607 -38.146 19.748 1.00 1.00 MEMB H +ATOM 14634 H15C POPC 58 -39.195 -38.770 19.352 1.00 1.00 MEMB H +ATOM 14635 C11 POPC 58 -36.233 -36.238 18.352 1.00 1.00 MEMB C +ATOM 14636 H11A POPC 58 -36.965 -35.429 18.142 1.00 1.00 MEMB H +ATOM 14637 H11B POPC 58 -35.241 -35.876 17.997 1.00 1.00 MEMB H +ATOM 14638 P POPC 58 -35.195 -37.379 20.517 1.00 1.00 MEMB P +ATOM 14639 O13 POPC 58 -35.780 -38.738 20.686 1.00 1.00 MEMB O +ATOM 14640 O14 POPC 58 -34.613 -36.680 21.676 1.00 1.00 MEMB O +ATOM 14641 O12 POPC 58 -36.224 -36.453 19.757 1.00 1.00 MEMB O +ATOM 14642 O11 POPC 58 -34.085 -37.503 19.388 1.00 1.00 MEMB O +ATOM 14643 C1 POPC 58 -33.673 -38.824 19.075 1.00 1.00 MEMB C +ATOM 14644 HA POPC 58 -34.543 -39.529 18.960 1.00 1.00 MEMB H +ATOM 14645 HB POPC 58 -32.939 -39.165 19.838 1.00 1.00 MEMB H +ATOM 14646 C2 POPC 58 -32.967 -39.008 17.740 1.00 1.00 MEMB C +ATOM 14647 HS POPC 58 -32.018 -38.411 17.772 1.00 1.00 MEMB H +ATOM 14648 O21 POPC 58 -33.898 -38.599 16.699 1.00 1.00 MEMB O +ATOM 14649 C21 POPC 58 -33.494 -37.885 15.645 1.00 1.00 MEMB C +ATOM 14650 O22 POPC 58 -32.437 -37.318 15.541 1.00 1.00 MEMB O +ATOM 14651 C22 POPC 58 -34.624 -37.717 14.624 1.00 1.00 MEMB C +ATOM 14652 H2R POPC 58 -35.000 -36.703 14.860 1.00 1.00 MEMB H +ATOM 14653 H2S POPC 58 -35.422 -38.442 14.839 1.00 1.00 MEMB H +ATOM 14654 C3 POPC 58 -32.745 -40.569 17.730 1.00 1.00 MEMB C +ATOM 14655 HX POPC 58 -32.479 -40.961 18.717 1.00 1.00 MEMB H +ATOM 14656 HY POPC 58 -31.811 -41.105 17.528 1.00 1.00 MEMB H +ATOM 14657 O31 POPC 58 -33.897 -41.190 17.160 1.00 1.00 MEMB O +ATOM 14658 C31 POPC 58 -34.304 -41.300 15.902 1.00 1.00 MEMB C +ATOM 14659 O32 POPC 58 -33.797 -40.908 14.874 1.00 1.00 MEMB O +ATOM 14660 C32 POPC 58 -35.582 -42.100 15.957 1.00 1.00 MEMB C +ATOM 14661 H2X POPC 58 -36.290 -41.619 16.643 1.00 1.00 MEMB H +ATOM 14662 H2Y POPC 58 -35.407 -43.104 16.392 1.00 1.00 MEMB H +ATOM 14663 C23 POPC 58 -34.308 -37.770 13.092 1.00 1.00 MEMB C +ATOM 14664 H3R POPC 58 -33.864 -38.739 12.775 1.00 1.00 MEMB H +ATOM 14665 H3S POPC 58 -33.610 -36.964 12.767 1.00 1.00 MEMB H +ATOM 14666 C24 POPC 58 -35.608 -37.587 12.317 1.00 1.00 MEMB C +ATOM 14667 H4R POPC 58 -36.340 -38.380 12.591 1.00 1.00 MEMB H +ATOM 14668 H4S POPC 58 -35.456 -37.670 11.221 1.00 1.00 MEMB H +ATOM 14669 C25 POPC 58 -36.278 -36.313 12.742 1.00 1.00 MEMB C +ATOM 14670 H5R POPC 58 -35.605 -35.425 12.677 1.00 1.00 MEMB H +ATOM 14671 H5S POPC 58 -36.628 -36.473 13.768 1.00 1.00 MEMB H +ATOM 14672 C26 POPC 58 -37.481 -36.058 11.935 1.00 1.00 MEMB C +ATOM 14673 H6R POPC 58 -38.043 -35.180 12.333 1.00 1.00 MEMB H +ATOM 14674 H6S POPC 58 -38.206 -36.894 11.827 1.00 1.00 MEMB H +ATOM 14675 C27 POPC 58 -36.929 -35.729 10.620 1.00 1.00 MEMB C +ATOM 14676 H7R POPC 58 -36.337 -36.459 10.031 1.00 1.00 MEMB H +ATOM 14677 H7S POPC 58 -36.204 -34.889 10.668 1.00 1.00 MEMB H +ATOM 14678 C28 POPC 58 -38.140 -35.400 9.847 1.00 1.00 MEMB C +ATOM 14679 H8R POPC 58 -37.493 -35.351 8.986 1.00 1.00 MEMB H +ATOM 14680 H8S POPC 58 -38.218 -34.504 9.400 1.00 1.00 MEMB H +ATOM 14681 C29 POPC 58 -39.530 -35.877 9.701 1.00 1.00 MEMB C +ATOM 14682 H91 POPC 58 -40.408 -35.247 9.966 1.00 1.00 MEMB H +ATOM 14683 C210 POPC 58 -39.633 -36.924 8.952 1.00 1.00 MEMB C +ATOM 14684 H101 POPC 58 -40.642 -37.064 8.551 1.00 1.00 MEMB H +ATOM 14685 C211 POPC 58 -38.386 -37.574 8.342 1.00 1.00 MEMB C +ATOM 14686 H11R POPC 58 -38.514 -38.625 8.641 1.00 1.00 MEMB H +ATOM 14687 H11S POPC 58 -37.414 -37.263 8.725 1.00 1.00 MEMB H +ATOM 14688 C212 POPC 58 -37.956 -37.459 6.845 1.00 1.00 MEMB C +ATOM 14689 H12R POPC 58 -37.098 -38.103 6.560 1.00 1.00 MEMB H +ATOM 14690 H12S POPC 58 -37.449 -36.639 6.433 1.00 1.00 MEMB H +ATOM 14691 C213 POPC 58 -39.249 -37.401 6.098 1.00 1.00 MEMB C +ATOM 14692 H13R POPC 58 -40.210 -37.217 6.600 1.00 1.00 MEMB H +ATOM 14693 H13S POPC 58 -38.999 -38.332 6.535 1.00 1.00 MEMB H +ATOM 14694 C214 POPC 58 -39.446 -37.287 4.541 1.00 1.00 MEMB C +ATOM 14695 H14R POPC 58 -39.752 -36.317 4.127 1.00 1.00 MEMB H +ATOM 14696 H14S POPC 58 -40.491 -37.558 4.421 1.00 1.00 MEMB H +ATOM 14697 C215 POPC 58 -38.334 -37.807 3.564 1.00 1.00 MEMB C +ATOM 14698 H15R POPC 58 -37.851 -38.789 3.711 1.00 1.00 MEMB H +ATOM 14699 H15S POPC 58 -37.704 -37.281 4.232 1.00 1.00 MEMB H +ATOM 14700 C216 POPC 58 -38.588 -37.615 1.972 1.00 1.00 MEMB C +ATOM 14701 H16R POPC 58 -39.076 -36.676 1.664 1.00 1.00 MEMB H +ATOM 14702 H16S POPC 58 -39.469 -38.014 1.428 1.00 1.00 MEMB H +ATOM 14703 C217 POPC 58 -37.587 -38.261 0.981 1.00 1.00 MEMB C +ATOM 14704 H17R POPC 58 -37.234 -37.311 0.905 1.00 1.00 MEMB H +ATOM 14705 H17S POPC 58 -38.121 -38.525 0.042 1.00 1.00 MEMB H +ATOM 14706 C218 POPC 58 -36.458 -39.271 1.160 1.00 1.00 MEMB C +ATOM 14707 H18R POPC 58 -36.060 -39.230 2.191 1.00 1.00 MEMB H +ATOM 14708 H18S POPC 58 -35.659 -38.977 0.432 1.00 1.00 MEMB H +ATOM 14709 H18T POPC 58 -36.828 -40.275 0.871 1.00 1.00 MEMB H +ATOM 14710 C33 POPC 58 -36.151 -42.187 14.544 1.00 1.00 MEMB C +ATOM 14711 H3X POPC 58 -36.923 -43.011 14.543 1.00 1.00 MEMB H +ATOM 14712 H3Y POPC 58 -35.461 -42.482 13.711 1.00 1.00 MEMB H +ATOM 14713 C34 POPC 58 -36.585 -40.848 14.135 1.00 1.00 MEMB C +ATOM 14714 H4X POPC 58 -35.804 -40.106 14.050 1.00 1.00 MEMB H +ATOM 14715 H4Y POPC 58 -37.317 -40.665 14.959 1.00 1.00 MEMB H +ATOM 14716 C35 POPC 58 -37.138 -40.966 12.777 1.00 1.00 MEMB C +ATOM 14717 H5X POPC 58 -37.667 -40.159 12.276 1.00 1.00 MEMB H +ATOM 14718 H5Y POPC 58 -37.775 -41.670 13.274 1.00 1.00 MEMB H +ATOM 14719 C36 POPC 58 -36.540 -41.498 11.546 1.00 1.00 MEMB C +ATOM 14720 H6X POPC 58 -37.348 -41.601 10.773 1.00 1.00 MEMB H +ATOM 14721 H6Y POPC 58 -36.113 -42.499 11.662 1.00 1.00 MEMB H +ATOM 14722 C37 POPC 58 -35.840 -40.332 10.901 1.00 1.00 MEMB C +ATOM 14723 H7X POPC 58 -35.280 -39.885 11.720 1.00 1.00 MEMB H +ATOM 14724 H7Y POPC 58 -36.651 -39.671 10.472 1.00 1.00 MEMB H +ATOM 14725 C38 POPC 58 -34.904 -40.744 9.827 1.00 1.00 MEMB C +ATOM 14726 H8X POPC 58 -35.667 -40.904 9.095 1.00 1.00 MEMB H +ATOM 14727 H8Y POPC 58 -34.315 -41.640 10.101 1.00 1.00 MEMB H +ATOM 14728 C39 POPC 58 -34.077 -39.800 9.037 1.00 1.00 MEMB C +ATOM 14729 H9X POPC 58 -33.388 -40.395 8.387 1.00 1.00 MEMB H +ATOM 14730 H9Y POPC 58 -33.529 -39.279 9.845 1.00 1.00 MEMB H +ATOM 14731 C310 POPC 58 -34.877 -38.840 8.172 1.00 1.00 MEMB C +ATOM 14732 H10X POPC 58 -35.916 -38.699 8.538 1.00 1.00 MEMB H +ATOM 14733 H10Y POPC 58 -34.958 -39.174 7.110 1.00 1.00 MEMB H +ATOM 14734 C311 POPC 58 -34.113 -37.543 8.271 1.00 1.00 MEMB C +ATOM 14735 H11X POPC 58 -33.036 -37.769 8.083 1.00 1.00 MEMB H +ATOM 14736 H11Y POPC 58 -34.209 -37.145 9.304 1.00 1.00 MEMB H +ATOM 14737 C312 POPC 58 -34.618 -36.532 7.291 1.00 1.00 MEMB C +ATOM 14738 H12X POPC 58 -34.188 -35.539 7.542 1.00 1.00 MEMB H +ATOM 14739 H12Y POPC 58 -35.714 -36.424 7.356 1.00 1.00 MEMB H +ATOM 14740 C313 POPC 58 -34.246 -36.897 5.882 1.00 1.00 MEMB C +ATOM 14741 H13X POPC 58 -35.105 -37.404 5.373 1.00 1.00 MEMB H +ATOM 14742 H13Y POPC 58 -33.371 -37.575 5.761 1.00 1.00 MEMB H +ATOM 14743 C314 POPC 58 -33.832 -35.615 5.215 1.00 1.00 MEMB C +ATOM 14744 H14X POPC 58 -32.847 -35.274 5.505 1.00 1.00 MEMB H +ATOM 14745 H14Y POPC 58 -34.574 -34.811 5.426 1.00 1.00 MEMB H +ATOM 14746 C315 POPC 58 -33.759 -35.968 3.796 1.00 1.00 MEMB C +ATOM 14747 H15X POPC 58 -34.765 -36.155 3.822 1.00 1.00 MEMB H +ATOM 14748 H15Y POPC 58 -33.364 -36.962 3.492 1.00 1.00 MEMB H +ATOM 14749 C316 POPC 58 -33.483 -34.868 2.817 1.00 1.00 MEMB C +ATOM 14750 H16X POPC 58 -33.432 -35.094 1.726 1.00 1.00 MEMB H +ATOM 14751 H16Y POPC 58 -32.509 -35.100 3.081 1.00 1.00 MEMB H +ATOM 14752 H16Z POPC 58 -33.780 -33.831 3.030 1.00 1.00 MEMB H +ATOM 14753 N POPC 59 16.739 3.922 -19.474 1.00 1.00 MEMB N +ATOM 14754 C12 POPC 59 17.469 5.050 -20.205 1.00 1.00 MEMB C +ATOM 14755 H12A POPC 59 17.187 5.042 -21.253 1.00 1.00 MEMB H +ATOM 14756 H12B POPC 59 18.536 4.844 -20.161 1.00 1.00 MEMB H +ATOM 14757 C13 POPC 59 15.296 4.023 -19.542 1.00 1.00 MEMB C +ATOM 14758 H13A POPC 59 14.960 3.978 -20.577 1.00 1.00 MEMB H +ATOM 14759 H13B POPC 59 14.763 3.288 -18.949 1.00 1.00 MEMB H +ATOM 14760 H13C POPC 59 15.023 4.995 -19.167 1.00 1.00 MEMB H +ATOM 14761 C14 POPC 59 17.021 2.660 -20.173 1.00 1.00 MEMB C +ATOM 14762 H14A POPC 59 18.080 2.471 -20.178 1.00 1.00 MEMB H +ATOM 14763 H14B POPC 59 16.494 1.867 -19.670 1.00 1.00 MEMB H +ATOM 14764 H14C POPC 59 16.645 2.743 -21.193 1.00 1.00 MEMB H +ATOM 14765 C15 POPC 59 17.166 3.837 -18.059 1.00 1.00 MEMB C +ATOM 14766 H15A POPC 59 18.238 3.716 -17.997 1.00 1.00 MEMB H +ATOM 14767 H15B POPC 59 16.658 3.034 -17.539 1.00 1.00 MEMB H +ATOM 14768 H15C POPC 59 16.960 4.779 -17.558 1.00 1.00 MEMB H +ATOM 14769 C11 POPC 59 17.340 6.502 -19.699 1.00 1.00 MEMB C +ATOM 14770 H11A POPC 59 16.302 6.785 -19.685 1.00 1.00 MEMB H +ATOM 14771 H11B POPC 59 17.750 7.216 -20.458 1.00 1.00 MEMB H +ATOM 14772 P POPC 59 19.455 6.962 -18.378 1.00 1.00 MEMB P +ATOM 14773 O13 POPC 59 19.676 8.115 -19.272 1.00 1.00 MEMB O +ATOM 14774 O14 POPC 59 20.109 5.655 -18.653 1.00 1.00 MEMB O +ATOM 14775 O12 POPC 59 17.878 6.668 -18.381 1.00 1.00 MEMB O +ATOM 14776 O11 POPC 59 19.627 7.399 -16.892 1.00 1.00 MEMB O +ATOM 14777 C1 POPC 59 18.847 8.474 -16.381 1.00 1.00 MEMB C +ATOM 14778 HA POPC 59 18.026 8.786 -17.070 1.00 1.00 MEMB H +ATOM 14779 HB POPC 59 19.508 9.365 -16.264 1.00 1.00 MEMB H +ATOM 14780 C2 POPC 59 18.237 8.027 -15.024 1.00 1.00 MEMB C +ATOM 14781 HS POPC 59 17.869 8.944 -14.505 1.00 1.00 MEMB H +ATOM 14782 O21 POPC 59 19.181 7.316 -14.233 1.00 1.00 MEMB O +ATOM 14783 C21 POPC 59 20.214 7.969 -13.810 1.00 1.00 MEMB C +ATOM 14784 O22 POPC 59 20.369 9.179 -13.814 1.00 1.00 MEMB O +ATOM 14785 C22 POPC 59 21.099 6.937 -13.122 1.00 1.00 MEMB C +ATOM 14786 H2R POPC 59 21.989 6.782 -13.760 1.00 1.00 MEMB H +ATOM 14787 H2S POPC 59 20.579 5.957 -13.057 1.00 1.00 MEMB H +ATOM 14788 C3 POPC 59 17.066 7.029 -15.190 1.00 1.00 MEMB C +ATOM 14789 HX POPC 59 17.530 6.164 -15.716 1.00 1.00 MEMB H +ATOM 14790 HY POPC 59 16.349 7.401 -15.947 1.00 1.00 MEMB H +ATOM 14791 O31 POPC 59 16.526 6.512 -13.923 1.00 1.00 MEMB O +ATOM 14792 C31 POPC 59 15.665 7.187 -13.147 1.00 1.00 MEMB C +ATOM 14793 O32 POPC 59 15.069 8.149 -13.413 1.00 1.00 MEMB O +ATOM 14794 C32 POPC 59 15.156 6.755 -11.831 1.00 1.00 MEMB C +ATOM 14795 H2X POPC 59 16.037 6.584 -11.206 1.00 1.00 MEMB H +ATOM 14796 H2Y POPC 59 14.552 5.851 -12.054 1.00 1.00 MEMB H +ATOM 14797 C23 POPC 59 21.477 7.430 -11.714 1.00 1.00 MEMB C +ATOM 14798 H3R POPC 59 21.706 8.520 -11.723 1.00 1.00 MEMB H +ATOM 14799 H3S POPC 59 22.406 6.895 -11.414 1.00 1.00 MEMB H +ATOM 14800 C24 POPC 59 20.371 7.200 -10.675 1.00 1.00 MEMB C +ATOM 14801 H4R POPC 59 19.435 7.708 -11.003 1.00 1.00 MEMB H +ATOM 14802 H4S POPC 59 20.680 7.678 -9.717 1.00 1.00 MEMB H +ATOM 14803 C25 POPC 59 20.083 5.723 -10.405 1.00 1.00 MEMB C +ATOM 14804 H5R POPC 59 21.026 5.199 -10.128 1.00 1.00 MEMB H +ATOM 14805 H5S POPC 59 19.663 5.226 -11.307 1.00 1.00 MEMB H +ATOM 14806 C26 POPC 59 19.064 5.541 -9.293 1.00 1.00 MEMB C +ATOM 14807 H6R POPC 59 18.120 6.058 -9.571 1.00 1.00 MEMB H +ATOM 14808 H6S POPC 59 19.427 5.948 -8.324 1.00 1.00 MEMB H +ATOM 14809 C27 POPC 59 18.777 4.083 -9.041 1.00 1.00 MEMB C +ATOM 14810 H7R POPC 59 19.751 3.638 -8.721 1.00 1.00 MEMB H +ATOM 14811 H7S POPC 59 18.516 3.558 -9.991 1.00 1.00 MEMB H +ATOM 14812 C28 POPC 59 17.694 3.961 -7.940 1.00 1.00 MEMB C +ATOM 14813 H8R POPC 59 18.140 4.322 -6.991 1.00 1.00 MEMB H +ATOM 14814 H8S POPC 59 17.344 2.973 -7.652 1.00 1.00 MEMB H +ATOM 14815 C29 POPC 59 16.401 4.576 -8.340 1.00 1.00 MEMB C +ATOM 14816 H91 POPC 59 16.151 4.489 -9.409 1.00 1.00 MEMB H +ATOM 14817 C210 POPC 59 15.502 5.035 -7.466 1.00 1.00 MEMB C +ATOM 14818 H101 POPC 59 14.578 5.479 -7.833 1.00 1.00 MEMB H +ATOM 14819 C211 POPC 59 15.610 5.020 -5.968 1.00 1.00 MEMB C +ATOM 14820 H11R POPC 59 15.101 5.878 -5.507 1.00 1.00 MEMB H +ATOM 14821 H11S POPC 59 16.677 4.941 -5.628 1.00 1.00 MEMB H +ATOM 14822 C212 POPC 59 14.923 3.784 -5.437 1.00 1.00 MEMB C +ATOM 14823 H12R POPC 59 15.852 3.176 -5.498 1.00 1.00 MEMB H +ATOM 14824 H12S POPC 59 14.184 3.392 -6.163 1.00 1.00 MEMB H +ATOM 14825 C213 POPC 59 14.128 3.766 -4.088 1.00 1.00 MEMB C +ATOM 14826 H13R POPC 59 13.632 2.782 -3.959 1.00 1.00 MEMB H +ATOM 14827 H13S POPC 59 13.372 4.560 -4.065 1.00 1.00 MEMB H +ATOM 14828 C214 POPC 59 14.929 3.719 -2.823 1.00 1.00 MEMB C +ATOM 14829 H14R POPC 59 15.654 4.476 -2.875 1.00 1.00 MEMB H +ATOM 14830 H14S POPC 59 15.440 2.748 -2.775 1.00 1.00 MEMB H +ATOM 14831 C215 POPC 59 14.418 3.974 -1.438 1.00 1.00 MEMB C +ATOM 14832 H15R POPC 59 14.107 2.967 -1.085 1.00 1.00 MEMB H +ATOM 14833 H15S POPC 59 13.690 4.788 -1.359 1.00 1.00 MEMB H +ATOM 14834 C216 POPC 59 15.587 4.254 -0.540 1.00 1.00 MEMB C +ATOM 14835 H16R POPC 59 15.985 5.270 -0.415 1.00 1.00 MEMB H +ATOM 14836 H16S POPC 59 16.312 3.688 -1.056 1.00 1.00 MEMB H +ATOM 14837 C217 POPC 59 15.405 3.797 0.817 1.00 1.00 MEMB C +ATOM 14838 H17R POPC 59 16.348 3.677 1.375 1.00 1.00 MEMB H +ATOM 14839 H17S POPC 59 14.753 2.913 0.904 1.00 1.00 MEMB H +ATOM 14840 C218 POPC 59 14.526 4.690 1.329 1.00 1.00 MEMB C +ATOM 14841 H18R POPC 59 14.702 5.731 0.952 1.00 1.00 MEMB H +ATOM 14842 H18S POPC 59 14.397 4.653 2.420 1.00 1.00 MEMB H +ATOM 14843 H18T POPC 59 13.572 4.343 0.839 1.00 1.00 MEMB H +ATOM 14844 C33 POPC 59 14.182 7.921 -11.281 1.00 1.00 MEMB C +ATOM 14845 H3X POPC 59 13.736 7.547 -10.344 1.00 1.00 MEMB H +ATOM 14846 H3Y POPC 59 13.291 8.121 -11.931 1.00 1.00 MEMB H +ATOM 14847 C34 POPC 59 14.814 9.334 -11.007 1.00 1.00 MEMB C +ATOM 14848 H4X POPC 59 14.058 10.115 -10.775 1.00 1.00 MEMB H +ATOM 14849 H4Y POPC 59 15.332 9.744 -11.906 1.00 1.00 MEMB H +ATOM 14850 C35 POPC 59 15.839 9.293 -9.889 1.00 1.00 MEMB C +ATOM 14851 H5X POPC 59 16.647 10.021 -10.133 1.00 1.00 MEMB H +ATOM 14852 H5Y POPC 59 16.277 8.273 -9.880 1.00 1.00 MEMB H +ATOM 14853 C36 POPC 59 15.221 9.633 -8.530 1.00 1.00 MEMB C +ATOM 14854 H6X POPC 59 14.248 9.100 -8.432 1.00 1.00 MEMB H +ATOM 14855 H6Y POPC 59 15.004 10.726 -8.506 1.00 1.00 MEMB H +ATOM 14856 C37 POPC 59 16.107 9.243 -7.337 1.00 1.00 MEMB C +ATOM 14857 H7X POPC 59 16.090 8.134 -7.238 1.00 1.00 MEMB H +ATOM 14858 H7Y POPC 59 15.671 9.668 -6.406 1.00 1.00 MEMB H +ATOM 14859 C38 POPC 59 17.571 9.686 -7.481 1.00 1.00 MEMB C +ATOM 14860 H8X POPC 59 17.608 10.773 -7.691 1.00 1.00 MEMB H +ATOM 14861 H8Y POPC 59 18.024 9.169 -8.355 1.00 1.00 MEMB H +ATOM 14862 C39 POPC 59 18.432 9.382 -6.249 1.00 1.00 MEMB C +ATOM 14863 H9X POPC 59 17.859 9.539 -5.311 1.00 1.00 MEMB H +ATOM 14864 H9Y POPC 59 19.308 10.069 -6.227 1.00 1.00 MEMB H +ATOM 14865 C310 POPC 59 18.941 7.943 -6.240 1.00 1.00 MEMB C +ATOM 14866 H10X POPC 59 19.383 7.694 -7.224 1.00 1.00 MEMB H +ATOM 14867 H10Y POPC 59 18.059 7.283 -6.085 1.00 1.00 MEMB H +ATOM 14868 C311 POPC 59 20.008 7.742 -5.158 1.00 1.00 MEMB C +ATOM 14869 H11X POPC 59 19.600 8.196 -4.223 1.00 1.00 MEMB H +ATOM 14870 H11Y POPC 59 20.924 8.305 -5.425 1.00 1.00 MEMB H +ATOM 14871 C312 POPC 59 20.409 6.271 -4.950 1.00 1.00 MEMB C +ATOM 14872 H12X POPC 59 20.632 5.748 -5.889 1.00 1.00 MEMB H +ATOM 14873 H12Y POPC 59 19.458 5.759 -4.690 1.00 1.00 MEMB H +ATOM 14874 C313 POPC 59 21.548 6.074 -3.879 1.00 1.00 MEMB C +ATOM 14875 H13X POPC 59 21.435 6.675 -2.945 1.00 1.00 MEMB H +ATOM 14876 H13Y POPC 59 22.494 6.456 -4.288 1.00 1.00 MEMB H +ATOM 14877 C314 POPC 59 21.706 4.629 -3.364 1.00 1.00 MEMB C +ATOM 14878 H14X POPC 59 22.634 4.536 -2.789 1.00 1.00 MEMB H +ATOM 14879 H14Y POPC 59 21.752 3.988 -4.279 1.00 1.00 MEMB H +ATOM 14880 C315 POPC 59 20.630 3.977 -2.477 1.00 1.00 MEMB C +ATOM 14881 H15X POPC 59 20.912 2.911 -2.311 1.00 1.00 MEMB H +ATOM 14882 H15Y POPC 59 20.002 3.806 -3.324 1.00 1.00 MEMB H +ATOM 14883 C316 POPC 59 20.147 4.527 -1.037 1.00 1.00 MEMB C +ATOM 14884 H16X POPC 59 19.231 5.079 -0.771 1.00 1.00 MEMB H +ATOM 14885 H16Y POPC 59 20.920 5.096 -0.560 1.00 1.00 MEMB H +ATOM 14886 H16Z POPC 59 19.494 3.971 -0.397 1.00 1.00 MEMB H +ATOM 14887 N POPC 60 -18.864 7.625 -18.998 1.00 1.00 MEMB N +ATOM 14888 C12 POPC 60 -20.020 7.787 -18.029 1.00 1.00 MEMB C +ATOM 14889 H12A POPC 60 -20.546 8.702 -18.241 1.00 1.00 MEMB H +ATOM 14890 H12B POPC 60 -19.630 7.837 -17.010 1.00 1.00 MEMB H +ATOM 14891 C13 POPC 60 -17.582 8.244 -19.067 1.00 1.00 MEMB C +ATOM 14892 H13A POPC 60 -16.841 7.609 -19.563 1.00 1.00 MEMB H +ATOM 14893 H13B POPC 60 -17.780 9.122 -19.581 1.00 1.00 MEMB H +ATOM 14894 H13C POPC 60 -17.192 8.443 -18.044 1.00 1.00 MEMB H +ATOM 14895 C14 POPC 60 -18.103 6.949 -18.065 1.00 1.00 MEMB C +ATOM 14896 H14A POPC 60 -17.152 6.494 -18.375 1.00 1.00 MEMB H +ATOM 14897 H14B POPC 60 -18.092 7.165 -16.998 1.00 1.00 MEMB H +ATOM 14898 H14C POPC 60 -18.804 6.129 -18.031 1.00 1.00 MEMB H +ATOM 14899 C15 POPC 60 -19.249 7.272 -20.415 1.00 1.00 MEMB C +ATOM 14900 H15A POPC 60 -20.117 6.605 -20.460 1.00 1.00 MEMB H +ATOM 14901 H15B POPC 60 -18.446 6.887 -21.034 1.00 1.00 MEMB H +ATOM 14902 H15C POPC 60 -19.656 8.170 -20.884 1.00 1.00 MEMB H +ATOM 14903 C11 POPC 60 -21.056 6.608 -18.002 1.00 1.00 MEMB C +ATOM 14904 H11A POPC 60 -21.745 6.728 -17.132 1.00 1.00 MEMB H +ATOM 14905 H11B POPC 60 -20.622 5.609 -17.818 1.00 1.00 MEMB H +ATOM 14906 P POPC 60 -22.904 7.536 -19.631 1.00 1.00 MEMB P +ATOM 14907 O13 POPC 60 -23.224 7.402 -21.060 1.00 1.00 MEMB O +ATOM 14908 O14 POPC 60 -22.498 8.877 -19.139 1.00 1.00 MEMB O +ATOM 14909 O12 POPC 60 -21.728 6.507 -19.248 1.00 1.00 MEMB O +ATOM 14910 O11 POPC 60 -24.193 7.052 -18.937 1.00 1.00 MEMB O +ATOM 14911 C1 POPC 60 -24.607 5.745 -18.645 1.00 1.00 MEMB C +ATOM 14912 HA POPC 60 -23.815 5.182 -18.066 1.00 1.00 MEMB H +ATOM 14913 HB POPC 60 -24.720 5.216 -19.603 1.00 1.00 MEMB H +ATOM 14914 C2 POPC 60 -26.010 5.583 -17.877 1.00 1.00 MEMB C +ATOM 14915 HS POPC 60 -26.737 5.272 -18.644 1.00 1.00 MEMB H +ATOM 14916 O21 POPC 60 -26.794 6.516 -17.044 1.00 1.00 MEMB O +ATOM 14917 C21 POPC 60 -26.790 7.855 -17.012 1.00 1.00 MEMB C +ATOM 14918 O22 POPC 60 -26.573 8.338 -18.139 1.00 1.00 MEMB O +ATOM 14919 C22 POPC 60 -26.351 8.635 -15.242 1.00 1.00 MEMB C +ATOM 14920 H2R POPC 60 -26.430 8.327 -14.316 1.00 1.00 MEMB H +ATOM 14921 H2S POPC 60 -27.341 8.900 -15.090 1.00 1.00 MEMB H +ATOM 14922 C3 POPC 60 -25.676 4.364 -16.970 1.00 1.00 MEMB C +ATOM 14923 HX POPC 60 -25.543 3.661 -17.723 1.00 1.00 MEMB H +ATOM 14924 HY POPC 60 -26.640 4.081 -16.472 1.00 1.00 MEMB H +ATOM 14925 O31 POPC 60 -24.578 4.578 -15.974 1.00 1.00 MEMB O +ATOM 14926 C31 POPC 60 -23.581 3.990 -15.264 1.00 1.00 MEMB C +ATOM 14927 O32 POPC 60 -22.637 3.448 -15.792 1.00 1.00 MEMB O +ATOM 14928 C32 POPC 60 -23.682 3.916 -13.688 1.00 1.00 MEMB C +ATOM 14929 H2X POPC 60 -24.550 3.425 -13.227 1.00 1.00 MEMB H +ATOM 14930 H2Y POPC 60 -23.651 4.887 -13.180 1.00 1.00 MEMB H +ATOM 14931 C23 POPC 60 -24.293 9.292 -14.635 1.00 1.00 MEMB C +ATOM 14932 H3R POPC 60 -23.654 9.918 -15.379 1.00 1.00 MEMB H +ATOM 14933 H3S POPC 60 -23.383 9.059 -15.307 1.00 1.00 MEMB H +ATOM 14934 C24 POPC 60 -23.320 9.437 -13.609 1.00 1.00 MEMB C +ATOM 14935 H4R POPC 60 -23.783 10.288 -13.115 1.00 1.00 MEMB H +ATOM 14936 H4S POPC 60 -22.288 9.741 -14.047 1.00 1.00 MEMB H +ATOM 14937 C25 POPC 60 -23.356 8.086 -13.105 1.00 1.00 MEMB C +ATOM 14938 H5R POPC 60 -22.946 7.265 -13.754 1.00 1.00 MEMB H +ATOM 14939 H5S POPC 60 -24.433 8.089 -12.845 1.00 1.00 MEMB H +ATOM 14940 C26 POPC 60 -22.781 7.982 -11.827 1.00 1.00 MEMB C +ATOM 14941 H6R POPC 60 -23.110 7.008 -11.404 1.00 1.00 MEMB H +ATOM 14942 H6S POPC 60 -23.297 8.839 -11.325 1.00 1.00 MEMB H +ATOM 14943 C27 POPC 60 -21.319 8.122 -12.123 1.00 1.00 MEMB C +ATOM 14944 H7R POPC 60 -21.060 8.838 -12.934 1.00 1.00 MEMB H +ATOM 14945 H7S POPC 60 -20.918 7.156 -12.500 1.00 1.00 MEMB H +ATOM 14946 C28 POPC 60 -20.707 8.619 -10.849 1.00 1.00 MEMB C +ATOM 14947 H8R POPC 60 -19.615 8.525 -11.002 1.00 1.00 MEMB H +ATOM 14948 H8S POPC 60 -21.064 7.904 -10.073 1.00 1.00 MEMB H +ATOM 14949 C29 POPC 60 -21.107 10.051 -10.558 1.00 1.00 MEMB C +ATOM 14950 H91 POPC 60 -20.986 10.729 -11.421 1.00 1.00 MEMB H +ATOM 14951 C210 POPC 60 -21.714 10.542 -9.457 1.00 1.00 MEMB C +ATOM 14952 H101 POPC 60 -21.878 11.629 -9.421 1.00 1.00 MEMB H +ATOM 14953 C211 POPC 60 -22.171 9.810 -8.208 1.00 1.00 MEMB C +ATOM 14954 H11R POPC 60 -22.011 10.448 -7.311 1.00 1.00 MEMB H +ATOM 14955 H11S POPC 60 -21.622 8.857 -8.041 1.00 1.00 MEMB H +ATOM 14956 C212 POPC 60 -23.674 9.506 -8.355 1.00 1.00 MEMB C +ATOM 14957 H12R POPC 60 -23.811 8.915 -9.289 1.00 1.00 MEMB H +ATOM 14958 H12S POPC 60 -24.237 10.462 -8.465 1.00 1.00 MEMB H +ATOM 14959 C213 POPC 60 -24.379 8.712 -7.239 1.00 1.00 MEMB C +ATOM 14960 H13R POPC 60 -25.345 8.446 -7.706 1.00 1.00 MEMB H +ATOM 14961 H13S POPC 60 -24.615 9.351 -6.365 1.00 1.00 MEMB H +ATOM 14962 C214 POPC 60 -23.724 7.385 -6.837 1.00 1.00 MEMB C +ATOM 14963 H14R POPC 60 -22.733 7.542 -6.374 1.00 1.00 MEMB H +ATOM 14964 H14S POPC 60 -23.593 6.806 -7.782 1.00 1.00 MEMB H +ATOM 14965 C215 POPC 60 -24.550 6.533 -5.864 1.00 1.00 MEMB C +ATOM 14966 H15R POPC 60 -25.597 6.767 -6.067 1.00 1.00 MEMB H +ATOM 14967 H15S POPC 60 -24.399 6.831 -4.806 1.00 1.00 MEMB H +ATOM 14968 C216 POPC 60 -24.267 5.040 -6.072 1.00 1.00 MEMB C +ATOM 14969 H16R POPC 60 -23.184 4.861 -5.890 1.00 1.00 MEMB H +ATOM 14970 H16S POPC 60 -24.521 4.734 -7.110 1.00 1.00 MEMB H +ATOM 14971 C217 POPC 60 -24.990 4.108 -5.128 1.00 1.00 MEMB C +ATOM 14972 H17R POPC 60 -24.904 3.066 -5.520 1.00 1.00 MEMB H +ATOM 14973 H17S POPC 60 -26.083 4.339 -5.110 1.00 1.00 MEMB H +ATOM 14974 C218 POPC 60 -24.382 4.154 -3.731 1.00 1.00 MEMB C +ATOM 14975 H18R POPC 60 -23.298 4.230 -3.602 1.00 1.00 MEMB H +ATOM 14976 H18S POPC 60 -24.452 3.148 -3.301 1.00 1.00 MEMB H +ATOM 14977 H18T POPC 60 -24.949 4.875 -3.095 1.00 1.00 MEMB H +ATOM 14978 C33 POPC 60 -22.454 3.147 -13.225 1.00 1.00 MEMB C +ATOM 14979 H3X POPC 60 -21.588 3.587 -13.776 1.00 1.00 MEMB H +ATOM 14980 H3Y POPC 60 -22.524 2.059 -13.442 1.00 1.00 MEMB H +ATOM 14981 C34 POPC 60 -22.135 3.372 -11.765 1.00 1.00 MEMB C +ATOM 14982 H4X POPC 60 -22.789 2.750 -11.114 1.00 1.00 MEMB H +ATOM 14983 H4Y POPC 60 -22.316 4.442 -11.505 1.00 1.00 MEMB H +ATOM 14984 C35 POPC 60 -20.653 3.060 -11.587 1.00 1.00 MEMB C +ATOM 14985 H5X POPC 60 -20.086 3.547 -12.415 1.00 1.00 MEMB H +ATOM 14986 H5Y POPC 60 -20.486 1.963 -11.668 1.00 1.00 MEMB H +ATOM 14987 C36 POPC 60 -20.107 3.617 -10.279 1.00 1.00 MEMB C +ATOM 14988 H6X POPC 60 -20.145 4.728 -10.333 1.00 1.00 MEMB H +ATOM 14989 H6Y POPC 60 -19.042 3.318 -10.197 1.00 1.00 MEMB H +ATOM 14990 C37 POPC 60 -20.894 3.126 -9.063 1.00 1.00 MEMB C +ATOM 14991 H7X POPC 60 -20.864 2.007 -9.085 1.00 1.00 MEMB H +ATOM 14992 H7Y POPC 60 -21.956 3.436 -9.108 1.00 1.00 MEMB H +ATOM 14993 C38 POPC 60 -20.326 3.598 -7.720 1.00 1.00 MEMB C +ATOM 14994 H8X POPC 60 -19.353 3.158 -7.722 1.00 1.00 MEMB H +ATOM 14995 H8Y POPC 60 -20.885 3.127 -6.909 1.00 1.00 MEMB H +ATOM 14996 C39 POPC 60 -20.084 5.091 -7.461 1.00 1.00 MEMB C +ATOM 14997 H9X POPC 60 -21.060 5.616 -7.485 1.00 1.00 MEMB H +ATOM 14998 H9Y POPC 60 -19.438 5.473 -8.281 1.00 1.00 MEMB H +ATOM 14999 C310 POPC 60 -19.358 5.446 -6.140 1.00 1.00 MEMB C +ATOM 15000 H10X POPC 60 -18.894 6.450 -6.278 1.00 1.00 MEMB H +ATOM 15001 H10Y POPC 60 -18.538 4.732 -5.897 1.00 1.00 MEMB H +ATOM 15002 C311 POPC 60 -20.305 5.589 -4.948 1.00 1.00 MEMB C +ATOM 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15050 O21 POPC 61 -19.331 -7.892 -15.463 1.00 1.00 MEMB O +ATOM 15051 C21 POPC 61 -20.086 -6.910 -15.836 1.00 1.00 MEMB C +ATOM 15052 O22 POPC 61 -20.929 -6.937 -16.722 1.00 1.00 MEMB O +ATOM 15053 C22 POPC 61 -19.788 -5.730 -14.921 1.00 1.00 MEMB C +ATOM 15054 H2R POPC 61 -19.052 -5.055 -15.403 1.00 1.00 MEMB H +ATOM 15055 H2S POPC 61 -19.340 -6.106 -13.978 1.00 1.00 MEMB H +ATOM 15056 C3 POPC 61 -18.692 -10.114 -15.305 1.00 1.00 MEMB C +ATOM 15057 HX POPC 61 -18.791 -11.130 -15.695 1.00 1.00 MEMB H +ATOM 15058 HY POPC 61 -19.187 -10.077 -14.295 1.00 1.00 MEMB H +ATOM 15059 O31 POPC 61 -17.302 -9.720 -15.327 1.00 1.00 MEMB O +ATOM 15060 C31 POPC 61 -16.731 -10.039 -14.213 1.00 1.00 MEMB C +ATOM 15061 O32 POPC 61 -17.270 -10.772 -13.393 1.00 1.00 MEMB O +ATOM 15062 C32 POPC 61 -15.343 -9.356 -14.118 1.00 1.00 MEMB C +ATOM 15063 H2X POPC 61 -15.302 -8.590 -14.915 1.00 1.00 MEMB H +ATOM 15064 H2Y POPC 61 -14.529 -10.090 -14.300 1.00 1.00 MEMB H +ATOM 15065 C23 POPC 61 -21.054 -4.938 -14.603 1.00 1.00 MEMB C +ATOM 15066 H3R POPC 61 -21.711 -5.532 -13.928 1.00 1.00 MEMB H +ATOM 15067 H3S POPC 61 -21.605 -4.762 -15.558 1.00 1.00 MEMB H +ATOM 15068 C24 POPC 61 -20.674 -3.582 -14.005 1.00 1.00 MEMB C +ATOM 15069 H4R POPC 61 -21.566 -2.976 -13.835 1.00 1.00 MEMB H +ATOM 15070 H4S POPC 61 -20.069 -3.033 -14.761 1.00 1.00 MEMB H +ATOM 15071 C25 POPC 61 -19.929 -3.612 -12.665 1.00 1.00 MEMB C +ATOM 15072 H5R POPC 61 -19.339 -2.667 -12.629 1.00 1.00 MEMB H +ATOM 15073 H5S POPC 61 -19.254 -4.482 -12.597 1.00 1.00 MEMB H +ATOM 15074 C26 POPC 61 -20.866 -3.596 -11.459 1.00 1.00 MEMB C +ATOM 15075 H6R POPC 61 -21.343 -4.585 -11.276 1.00 1.00 MEMB H +ATOM 15076 H6S POPC 61 -21.617 -2.835 -11.731 1.00 1.00 MEMB H +ATOM 15077 C27 POPC 61 -20.282 -3.107 -10.137 1.00 1.00 MEMB C +ATOM 15078 H7R POPC 61 -21.071 -3.160 -9.349 1.00 1.00 MEMB H +ATOM 15079 H7S POPC 61 -20.088 -2.026 -10.289 1.00 1.00 MEMB H +ATOM 15080 C28 POPC 61 -19.067 -3.990 -9.732 1.00 1.00 MEMB C +ATOM 15081 H8R 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-2.641 -22.723 -4.006 1.00 1.00 MEMB H +ATOM 15238 H16S POPC 62 -4.130 -23.445 -3.647 1.00 1.00 MEMB H +ATOM 15239 C217 POPC 62 -3.636 -21.548 -2.456 1.00 1.00 MEMB C +ATOM 15240 H17R POPC 62 -2.817 -20.892 -2.292 1.00 1.00 MEMB H +ATOM 15241 H17S POPC 62 -3.134 -22.152 -1.736 1.00 1.00 MEMB H +ATOM 15242 C218 POPC 62 -4.947 -20.852 -2.048 1.00 1.00 MEMB C +ATOM 15243 H18R POPC 62 -5.118 -19.864 -2.496 1.00 1.00 MEMB H +ATOM 15244 H18S POPC 62 -5.014 -20.616 -0.975 1.00 1.00 MEMB H +ATOM 15245 H18T POPC 62 -5.758 -21.578 -2.307 1.00 1.00 MEMB H +ATOM 15246 C33 POPC 62 -4.566 -22.488 -11.866 1.00 1.00 MEMB C +ATOM 15247 H3X POPC 62 -3.872 -23.331 -12.067 1.00 1.00 MEMB H +ATOM 15248 H3Y POPC 62 -5.056 -22.812 -10.928 1.00 1.00 MEMB H +ATOM 15249 C34 POPC 62 -3.716 -21.204 -11.654 1.00 1.00 MEMB C +ATOM 15250 H4X POPC 62 -3.016 -20.994 -12.488 1.00 1.00 MEMB H +ATOM 15251 H4Y POPC 62 -3.075 -21.310 -10.757 1.00 1.00 MEMB H +ATOM 15252 C35 POPC 62 -4.541 -19.936 -11.538 1.00 1.00 MEMB C 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1.00 1.00 MEMB H +ATOM 15269 H10Y POPC 62 -6.809 -20.133 -6.448 1.00 1.00 MEMB H +ATOM 15270 C311 POPC 62 -8.246 -18.548 -6.061 1.00 1.00 MEMB C +ATOM 15271 H11X POPC 62 -9.011 -18.847 -6.819 1.00 1.00 MEMB H +ATOM 15272 H11Y POPC 62 -8.277 -17.448 -5.933 1.00 1.00 MEMB H +ATOM 15273 C312 POPC 62 -8.643 -19.178 -4.760 1.00 1.00 MEMB C +ATOM 15274 H12X POPC 62 -9.593 -18.684 -4.417 1.00 1.00 MEMB H +ATOM 15275 H12Y POPC 62 -7.928 -19.089 -3.918 1.00 1.00 MEMB H +ATOM 15276 C313 POPC 62 -8.882 -20.631 -4.975 1.00 1.00 MEMB C +ATOM 15277 H13X POPC 62 -8.053 -21.311 -4.652 1.00 1.00 MEMB H +ATOM 15278 H13Y POPC 62 -9.172 -20.943 -6.011 1.00 1.00 MEMB H +ATOM 15279 C314 POPC 62 -10.092 -20.749 -4.140 1.00 1.00 MEMB C +ATOM 15280 H14X POPC 62 -10.285 -21.728 -4.479 1.00 1.00 MEMB H +ATOM 15281 H14Y POPC 62 -10.990 -20.155 -4.348 1.00 1.00 MEMB H +ATOM 15282 C315 POPC 62 -9.868 -20.777 -2.704 1.00 1.00 MEMB C +ATOM 15283 H15X POPC 62 -10.459 -20.104 -2.046 1.00 1.00 MEMB H +ATOM 15284 H15Y POPC 62 -8.772 -20.795 -2.442 1.00 1.00 MEMB H +ATOM 15285 C316 POPC 62 -10.391 -22.098 -2.446 1.00 1.00 MEMB C +ATOM 15286 H16X POPC 62 -11.434 -22.401 -2.302 1.00 1.00 MEMB H +ATOM 15287 H16Y POPC 62 -10.061 -22.035 -1.418 1.00 1.00 MEMB H +ATOM 15288 H16Z POPC 62 -9.826 -22.878 -3.040 1.00 1.00 MEMB H +ATOM 15289 N POPC 63 13.824 -14.759 -21.042 1.00 1.00 MEMB N +ATOM 15290 C12 POPC 63 14.849 -15.569 -20.279 1.00 1.00 MEMB C +ATOM 15291 H12A POPC 63 15.544 -14.899 -19.787 1.00 1.00 MEMB H +ATOM 15292 H12B POPC 63 15.406 -16.179 -20.992 1.00 1.00 MEMB H +ATOM 15293 C13 POPC 63 12.703 -15.654 -21.473 1.00 1.00 MEMB C +ATOM 15294 H13A POPC 63 13.089 -16.558 -21.929 1.00 1.00 MEMB H +ATOM 15295 H13B POPC 63 12.106 -15.930 -20.604 1.00 1.00 MEMB H +ATOM 15296 H13C POPC 63 12.062 -15.139 -22.173 1.00 1.00 MEMB H +ATOM 15297 C14 POPC 63 13.257 -13.713 -20.145 1.00 1.00 MEMB C +ATOM 15298 H14A POPC 63 12.415 -13.194 -20.568 1.00 1.00 MEMB H +ATOM 15299 H14B POPC 63 12.907 -14.210 -19.226 1.00 1.00 MEMB H +ATOM 15300 H14C POPC 63 14.013 -13.037 -19.824 1.00 1.00 MEMB H +ATOM 15301 C15 POPC 63 14.427 -14.240 -22.284 1.00 1.00 MEMB C +ATOM 15302 H15A POPC 63 13.694 -13.736 -22.898 1.00 1.00 MEMB H +ATOM 15303 H15B POPC 63 14.800 -15.095 -22.861 1.00 1.00 MEMB H +ATOM 15304 H15C POPC 63 15.324 -13.667 -22.086 1.00 1.00 MEMB H +ATOM 15305 C11 POPC 63 14.300 -16.517 -19.192 1.00 1.00 MEMB C +ATOM 15306 H11A POPC 63 15.166 -17.001 -18.675 1.00 1.00 MEMB H +ATOM 15307 H11B POPC 63 13.740 -17.342 -19.691 1.00 1.00 MEMB H +ATOM 15308 P POPC 63 13.938 -15.250 -16.911 1.00 1.00 MEMB P +ATOM 15309 O13 POPC 63 12.863 -14.405 -16.353 1.00 1.00 MEMB O +ATOM 15310 O14 POPC 63 15.220 -14.570 -17.160 1.00 1.00 MEMB O +ATOM 15311 O12 POPC 63 13.426 -15.836 -18.289 1.00 1.00 MEMB O +ATOM 15312 O11 POPC 63 14.188 -16.490 -16.030 1.00 1.00 MEMB O +ATOM 15313 C1 POPC 63 13.492 -17.696 -16.256 1.00 1.00 MEMB C +ATOM 15314 HA POPC 63 14.248 -18.501 -16.352 1.00 1.00 MEMB H +ATOM 15315 HB POPC 63 12.855 -17.752 -17.173 1.00 1.00 MEMB H +ATOM 15316 C2 POPC 63 12.593 -17.943 -15.066 1.00 1.00 MEMB C +ATOM 15317 HS POPC 63 12.188 -18.958 -15.219 1.00 1.00 MEMB H +ATOM 15318 O21 POPC 63 11.542 -16.971 -14.921 1.00 1.00 MEMB O +ATOM 15319 C21 POPC 63 10.565 -16.884 -15.792 1.00 1.00 MEMB C +ATOM 15320 O22 POPC 63 10.442 -17.492 -16.840 1.00 1.00 MEMB O +ATOM 15321 C22 POPC 63 9.461 -15.962 -15.227 1.00 1.00 MEMB C +ATOM 15322 H2R POPC 63 8.532 -16.556 -15.106 1.00 1.00 MEMB H +ATOM 15323 H2S POPC 63 9.326 -15.235 -16.045 1.00 1.00 MEMB H +ATOM 15324 C3 POPC 63 13.362 -18.007 -13.718 1.00 1.00 MEMB C +ATOM 15325 HX POPC 63 14.397 -18.336 -13.882 1.00 1.00 MEMB H +ATOM 15326 HY POPC 63 12.811 -18.669 -13.007 1.00 1.00 MEMB H +ATOM 15327 O31 POPC 63 13.588 -16.772 -13.152 1.00 1.00 MEMB O +ATOM 15328 C31 POPC 63 14.140 -16.848 -11.994 1.00 1.00 MEMB C +ATOM 15329 O32 POPC 63 14.332 -17.834 -11.297 1.00 1.00 MEMB O +ATOM 15330 C32 POPC 63 14.470 -15.415 -11.806 1.00 1.00 MEMB C +ATOM 15331 H2X POPC 63 13.649 -14.797 -12.209 1.00 1.00 MEMB H +ATOM 15332 H2Y POPC 63 15.208 -15.173 -12.583 1.00 1.00 MEMB H +ATOM 15333 C23 POPC 63 9.803 -15.167 -13.932 1.00 1.00 MEMB C +ATOM 15334 H3R POPC 63 9.223 -14.224 -13.885 1.00 1.00 MEMB H +ATOM 15335 H3S POPC 63 10.887 -14.906 -13.966 1.00 1.00 MEMB H +ATOM 15336 C24 POPC 63 9.550 -15.904 -12.620 1.00 1.00 MEMB C +ATOM 15337 H4R POPC 63 9.947 -16.897 -12.848 1.00 1.00 MEMB H +ATOM 15338 H4S POPC 63 8.478 -15.997 -12.333 1.00 1.00 MEMB H +ATOM 15339 C25 POPC 63 10.405 -15.430 -11.438 1.00 1.00 MEMB C +ATOM 15340 H5R POPC 63 11.456 -15.321 -11.779 1.00 1.00 MEMB H +ATOM 15341 H5S POPC 63 10.406 -16.246 -10.689 1.00 1.00 MEMB H +ATOM 15342 C26 POPC 63 9.883 -14.131 -10.813 1.00 1.00 MEMB C +ATOM 15343 H6R POPC 63 8.792 -14.239 -10.631 1.00 1.00 MEMB H +ATOM 15344 H6S POPC 63 10.022 -13.302 -11.543 1.00 1.00 MEMB H +ATOM 15345 C27 POPC 63 10.523 -13.771 -9.464 1.00 1.00 MEMB C +ATOM 15346 H7R POPC 63 10.147 -12.768 -9.160 1.00 1.00 MEMB H +ATOM 15347 H7S POPC 63 11.626 -13.685 -9.580 1.00 1.00 MEMB H +ATOM 15348 C28 POPC 63 10.132 -14.773 -8.358 1.00 1.00 MEMB C +ATOM 15349 H8R POPC 63 10.023 -15.772 -8.798 1.00 1.00 MEMB H +ATOM 15350 H8S POPC 63 9.125 -14.497 -7.973 1.00 1.00 MEMB H +ATOM 15351 C29 POPC 63 11.165 -14.883 -7.277 1.00 1.00 MEMB C +ATOM 15352 H91 POPC 63 12.199 -14.730 -7.614 1.00 1.00 MEMB H +ATOM 15353 C210 POPC 63 10.969 -15.260 -6.009 1.00 1.00 MEMB C +ATOM 15354 H101 POPC 63 11.813 -15.199 -5.314 1.00 1.00 MEMB H +ATOM 15355 C211 POPC 63 9.689 -15.665 -5.356 1.00 1.00 MEMB C +ATOM 15356 H11R POPC 63 9.638 -16.773 -5.436 1.00 1.00 MEMB H +ATOM 15357 H11S POPC 63 8.785 -15.285 -5.876 1.00 1.00 MEMB H +ATOM 15358 C212 POPC 63 9.693 -15.234 -3.870 1.00 1.00 MEMB C +ATOM 15359 H12R POPC 63 10.540 -15.711 -3.327 1.00 1.00 MEMB H +ATOM 15360 H12S POPC 63 8.760 -15.558 -3.376 1.00 1.00 MEMB H +ATOM 15361 C213 POPC 63 9.559 -13.754 -3.584 1.00 1.00 MEMB C +ATOM 15362 H13R POPC 63 8.579 -13.429 -4.010 1.00 1.00 MEMB H +ATOM 15363 H13S POPC 63 10.381 -13.233 -4.109 1.00 1.00 MEMB H +ATOM 15364 C214 POPC 63 9.570 -13.448 -2.074 1.00 1.00 MEMB C +ATOM 15365 H14R POPC 63 8.717 -13.937 -1.548 1.00 1.00 MEMB H +ATOM 15366 H14S POPC 63 9.426 -12.350 -1.976 1.00 1.00 MEMB H +ATOM 15367 C215 POPC 63 10.884 -13.817 -1.368 1.00 1.00 MEMB C +ATOM 15368 H15R POPC 63 11.716 -13.745 -2.106 1.00 1.00 MEMB H +ATOM 15369 H15S POPC 63 10.849 -14.868 -1.002 1.00 1.00 MEMB H +ATOM 15370 C216 POPC 63 11.215 -12.841 -0.226 1.00 1.00 MEMB C +ATOM 15371 H16R POPC 63 10.324 -12.698 0.424 1.00 1.00 MEMB H +ATOM 15372 H16S POPC 63 11.449 -11.861 -0.703 1.00 1.00 MEMB H +ATOM 15373 C217 POPC 63 12.425 -13.286 0.611 1.00 1.00 MEMB C +ATOM 15374 H17R POPC 63 13.190 -13.686 -0.094 1.00 1.00 MEMB H +ATOM 15375 H17S POPC 63 12.135 -14.125 1.284 1.00 1.00 MEMB H +ATOM 15376 C218 POPC 63 13.115 -12.184 1.422 1.00 1.00 MEMB C +ATOM 15377 H18R POPC 63 14.147 -12.526 1.654 1.00 1.00 MEMB H +ATOM 15378 H18S POPC 63 12.597 -11.964 2.380 1.00 1.00 MEMB H +ATOM 15379 H18T POPC 63 13.184 -11.242 0.837 1.00 1.00 MEMB H +ATOM 15380 C33 POPC 63 14.679 -15.052 -10.347 1.00 1.00 MEMB C +ATOM 15381 H3X POPC 63 15.017 -15.903 -9.730 1.00 1.00 MEMB H +ATOM 15382 H3Y POPC 63 13.651 -14.887 -9.966 1.00 1.00 MEMB H +ATOM 15383 C34 POPC 63 15.501 -13.761 -10.241 1.00 1.00 MEMB C +ATOM 15384 H4X POPC 63 14.998 -13.054 -10.939 1.00 1.00 MEMB H +ATOM 15385 H4Y POPC 63 16.539 -13.864 -10.621 1.00 1.00 MEMB H +ATOM 15386 C35 POPC 63 15.496 -13.081 -8.861 1.00 1.00 MEMB C +ATOM 15387 H5X POPC 63 14.437 -12.904 -8.581 1.00 1.00 MEMB H +ATOM 15388 H5Y POPC 63 16.022 -12.106 -8.947 1.00 1.00 MEMB H +ATOM 15389 C36 POPC 63 16.156 -13.893 -7.756 1.00 1.00 MEMB C +ATOM 15390 H6X POPC 63 17.267 -13.853 -7.868 1.00 1.00 MEMB H +ATOM 15391 H6Y POPC 63 15.787 -14.936 -7.892 1.00 1.00 MEMB H +ATOM 15392 C37 POPC 63 15.809 -13.527 -6.308 1.00 1.00 MEMB C +ATOM 15393 H7X POPC 63 16.020 -12.450 -6.134 1.00 1.00 MEMB H +ATOM 15394 H7Y POPC 63 16.463 -14.114 -5.622 1.00 1.00 MEMB H +ATOM 15395 C38 POPC 63 14.362 -13.885 -5.962 1.00 1.00 MEMB C +ATOM 15396 H8X POPC 63 14.129 -14.928 -6.273 1.00 1.00 MEMB H +ATOM 15397 H8Y POPC 63 13.702 -13.212 -6.558 1.00 1.00 MEMB H +ATOM 15398 C39 POPC 63 14.025 -13.668 -4.483 1.00 1.00 MEMB C +ATOM 15399 H9X POPC 63 12.923 -13.550 -4.405 1.00 1.00 MEMB H +ATOM 15400 H9Y POPC 63 14.498 -12.713 -4.156 1.00 1.00 MEMB H +ATOM 15401 C310 POPC 63 14.493 -14.717 -3.466 1.00 1.00 MEMB C +ATOM 15402 H10X POPC 63 14.248 -14.283 -2.465 1.00 1.00 MEMB H +ATOM 15403 H10Y POPC 63 15.592 -14.873 -3.508 1.00 1.00 MEMB H +ATOM 15404 C311 POPC 63 13.820 -16.088 -3.459 1.00 1.00 MEMB C +ATOM 15405 H11X POPC 63 14.031 -16.605 -4.426 1.00 1.00 MEMB H +ATOM 15406 H11Y POPC 63 12.719 -15.946 -3.415 1.00 1.00 MEMB H +ATOM 15407 C312 POPC 63 14.365 -16.798 -2.177 1.00 1.00 MEMB C +ATOM 15408 H12X POPC 63 14.586 -16.010 -1.439 1.00 1.00 MEMB H +ATOM 15409 H12Y POPC 63 15.279 -17.377 -2.440 1.00 1.00 MEMB H +ATOM 15410 C313 POPC 63 13.448 -17.645 -1.287 1.00 1.00 MEMB C +ATOM 15411 H13X POPC 63 13.543 -18.500 -1.849 1.00 1.00 MEMB H +ATOM 15412 H13Y POPC 63 12.365 -17.393 -1.263 1.00 1.00 MEMB H +ATOM 15413 C314 POPC 63 13.914 -18.640 -0.252 1.00 1.00 MEMB C +ATOM 15414 H14X POPC 63 14.933 -19.037 -0.413 1.00 1.00 MEMB H +ATOM 15415 H14Y POPC 63 13.355 -19.594 -0.193 1.00 1.00 MEMB H +ATOM 15416 C315 POPC 63 13.469 -17.936 0.947 1.00 1.00 MEMB C +ATOM 15417 H15X POPC 63 12.399 -17.619 0.794 1.00 1.00 MEMB H +ATOM 15418 H15Y POPC 63 14.120 -17.038 0.972 1.00 1.00 MEMB H +ATOM 15419 C316 POPC 63 13.566 -18.879 2.097 1.00 1.00 MEMB C +ATOM 15420 H16X POPC 63 12.889 -19.754 1.940 1.00 1.00 MEMB H +ATOM 15421 H16Y POPC 63 13.274 -18.316 3.000 1.00 1.00 MEMB H +ATOM 15422 H16Z POPC 63 14.613 -19.250 2.145 1.00 1.00 MEMB H +ATOM 15423 N POPC 64 3.834 -19.642 -18.212 1.00 1.00 MEMB N +ATOM 15424 C12 POPC 64 4.672 -19.524 -19.487 1.00 1.00 MEMB C +ATOM 15425 H12A POPC 64 5.580 -18.974 -19.225 1.00 1.00 MEMB H +ATOM 15426 H12B POPC 64 4.109 -18.938 -20.206 1.00 1.00 MEMB H +ATOM 15427 C13 POPC 64 2.657 -20.478 -18.418 1.00 1.00 MEMB C +ATOM 15428 H13A POPC 64 2.919 -21.430 -18.853 1.00 1.00 MEMB H +ATOM 15429 H13B POPC 64 2.203 -20.628 -17.441 1.00 1.00 MEMB H +ATOM 15430 H13C POPC 64 1.915 -19.967 -19.028 1.00 1.00 MEMB H +ATOM 15431 C14 POPC 64 4.653 -20.199 -17.084 1.00 1.00 MEMB C +ATOM 15432 H14A POPC 64 4.142 -20.154 -16.134 1.00 1.00 MEMB H +ATOM 15433 H14B POPC 64 4.956 -21.222 -17.283 1.00 1.00 MEMB H +ATOM 15434 H14C POPC 64 5.592 -19.650 -16.997 1.00 1.00 MEMB H +ATOM 15435 C15 POPC 64 3.353 -18.273 -17.835 1.00 1.00 MEMB C +ATOM 15436 H15A POPC 64 2.712 -17.849 -18.611 1.00 1.00 MEMB H +ATOM 15437 H15B POPC 64 4.200 -17.610 -17.734 1.00 1.00 MEMB H +ATOM 15438 H15C POPC 64 2.830 -18.281 -16.890 1.00 1.00 MEMB H +ATOM 15439 C11 POPC 64 5.165 -20.803 -20.223 1.00 1.00 MEMB C +ATOM 15440 H11A POPC 64 5.455 -20.551 -21.275 1.00 1.00 MEMB H +ATOM 15441 H11B 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15473 C25 POPC 64 9.568 -18.756 -11.421 1.00 1.00 MEMB C +ATOM 15474 H5R POPC 64 8.737 -18.073 -11.714 1.00 1.00 MEMB H +ATOM 15475 H5S POPC 64 10.560 -18.244 -11.384 1.00 1.00 MEMB H +ATOM 15476 C26 POPC 64 9.186 -19.334 -10.085 1.00 1.00 MEMB C +ATOM 15477 H6R POPC 64 9.788 -20.226 -9.887 1.00 1.00 MEMB H +ATOM 15478 H6S POPC 64 8.133 -19.669 -10.170 1.00 1.00 MEMB H +ATOM 15479 C27 POPC 64 9.303 -18.256 -9.019 1.00 1.00 MEMB C +ATOM 15480 H7R POPC 64 9.028 -17.296 -9.508 1.00 1.00 MEMB H +ATOM 15481 H7S POPC 64 10.336 -18.175 -8.608 1.00 1.00 MEMB H +ATOM 15482 C28 POPC 64 8.364 -18.453 -7.853 1.00 1.00 MEMB C +ATOM 15483 H8R POPC 64 8.617 -17.661 -7.108 1.00 1.00 MEMB H +ATOM 15484 H8S POPC 64 8.611 -19.437 -7.389 1.00 1.00 MEMB H +ATOM 15485 C29 POPC 64 6.899 -18.409 -8.193 1.00 1.00 MEMB C +ATOM 15486 H91 POPC 64 6.578 -18.210 -9.223 1.00 1.00 MEMB H +ATOM 15487 C210 POPC 64 6.021 -18.551 -7.214 1.00 1.00 MEMB C +ATOM 15488 H101 POPC 64 4.935 -18.409 -7.357 1.00 1.00 MEMB H +ATOM 15489 C211 POPC 64 6.545 -18.737 -5.826 1.00 1.00 MEMB C +ATOM 15490 H11R POPC 64 7.591 -19.091 -5.690 1.00 1.00 MEMB H +ATOM 15491 H11S POPC 64 5.916 -19.479 -5.275 1.00 1.00 MEMB H +ATOM 15492 C212 POPC 64 6.669 -17.351 -5.168 1.00 1.00 MEMB C +ATOM 15493 H12R POPC 64 5.641 -17.013 -5.396 1.00 1.00 MEMB H +ATOM 15494 H12S POPC 64 7.191 -16.510 -5.608 1.00 1.00 MEMB H +ATOM 15495 C213 POPC 64 7.138 -17.588 -3.726 1.00 1.00 MEMB C +ATOM 15496 H13R POPC 64 6.789 -18.604 -3.783 1.00 1.00 MEMB H +ATOM 15497 H13S POPC 64 6.832 -17.090 -2.830 1.00 1.00 MEMB H +ATOM 15498 C214 POPC 64 8.420 -17.878 -3.028 1.00 1.00 MEMB C +ATOM 15499 H14R POPC 64 9.036 -17.489 -3.806 1.00 1.00 MEMB H +ATOM 15500 H14S POPC 64 8.524 -18.983 -2.971 1.00 1.00 MEMB H +ATOM 15501 C215 POPC 64 8.513 -17.214 -1.586 1.00 1.00 MEMB C +ATOM 15502 H15R POPC 64 7.979 -16.235 -1.462 1.00 1.00 MEMB H +ATOM 15503 H15S POPC 64 9.561 -16.994 -1.327 1.00 1.00 MEMB H +ATOM 15504 C216 POPC 64 7.899 -18.111 -0.529 1.00 1.00 MEMB 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MEMB H +ATOM 15600 H2Y POPC 65 -12.460 18.432 -10.431 1.00 1.00 MEMB H +ATOM 15601 C23 POPC 65 -12.077 14.015 -11.096 1.00 1.00 MEMB C +ATOM 15602 H3R POPC 65 -11.380 13.367 -10.515 1.00 1.00 MEMB H +ATOM 15603 H3S POPC 65 -12.830 13.385 -11.617 1.00 1.00 MEMB H +ATOM 15604 C24 POPC 65 -12.735 15.044 -10.178 1.00 1.00 MEMB C +ATOM 15605 H4R POPC 65 -13.512 15.599 -10.751 1.00 1.00 MEMB H +ATOM 15606 H4S POPC 65 -11.989 15.795 -9.823 1.00 1.00 MEMB H +ATOM 15607 C25 POPC 65 -13.398 14.360 -8.993 1.00 1.00 MEMB C +ATOM 15608 H5R POPC 65 -13.979 15.116 -8.423 1.00 1.00 MEMB H +ATOM 15609 H5S POPC 65 -12.592 13.984 -8.321 1.00 1.00 MEMB H +ATOM 15610 C26 POPC 65 -14.282 13.162 -9.400 1.00 1.00 MEMB C +ATOM 15611 H6R POPC 65 -14.579 12.641 -8.465 1.00 1.00 MEMB H +ATOM 15612 H6S POPC 65 -13.700 12.422 -9.988 1.00 1.00 MEMB H +ATOM 15613 C27 POPC 65 -15.576 13.482 -10.174 1.00 1.00 MEMB C +ATOM 15614 H7R POPC 65 -16.142 12.518 -10.212 1.00 1.00 MEMB H +ATOM 15615 H7S POPC 65 -15.380 13.777 -11.230 1.00 1.00 MEMB H +ATOM 15616 C28 POPC 65 -16.440 14.546 -9.479 1.00 1.00 MEMB C +ATOM 15617 H8R POPC 65 -16.038 15.564 -9.683 1.00 1.00 MEMB H +ATOM 15618 H8S POPC 65 -16.363 14.380 -8.384 1.00 1.00 MEMB H +ATOM 15619 C29 POPC 65 -17.861 14.438 -9.955 1.00 1.00 MEMB C +ATOM 15620 H91 POPC 65 -17.981 14.668 -11.024 1.00 1.00 MEMB H +ATOM 15621 C210 POPC 65 -18.959 14.146 -9.231 1.00 1.00 MEMB C +ATOM 15622 H101 POPC 65 -19.944 14.219 -9.714 1.00 1.00 MEMB H +ATOM 15623 C211 POPC 65 -19.037 13.860 -7.761 1.00 1.00 MEMB C +ATOM 15624 H11R POPC 65 -20.104 13.792 -7.456 1.00 1.00 MEMB H +ATOM 15625 H11S POPC 65 -18.611 14.734 -7.225 1.00 1.00 MEMB H +ATOM 15626 C212 POPC 65 -18.368 12.549 -7.306 1.00 1.00 MEMB C +ATOM 15627 H12R POPC 65 -17.311 12.521 -7.655 1.00 1.00 MEMB H +ATOM 15628 H12S POPC 65 -18.888 11.682 -7.773 1.00 1.00 MEMB H +ATOM 15629 C213 POPC 65 -18.382 12.397 -5.772 1.00 1.00 MEMB C +ATOM 15630 H13R POPC 65 -17.757 11.517 -5.502 1.00 1.00 MEMB H +ATOM 15631 H13S POPC 65 -19.421 12.184 -5.434 1.00 1.00 MEMB H +ATOM 15632 C214 POPC 65 -17.881 13.677 -5.068 1.00 1.00 MEMB C +ATOM 15633 H14R POPC 65 -18.701 14.429 -5.108 1.00 1.00 MEMB H +ATOM 15634 H14S POPC 65 -17.029 14.077 -5.665 1.00 1.00 MEMB H +ATOM 15635 C215 POPC 65 -17.450 13.519 -3.597 1.00 1.00 MEMB C +ATOM 15636 H15R POPC 65 -16.643 12.759 -3.552 1.00 1.00 MEMB H +ATOM 15637 H15S POPC 65 -18.327 13.150 -3.021 1.00 1.00 MEMB H +ATOM 15638 C216 POPC 65 -16.968 14.843 -2.958 1.00 1.00 MEMB C +ATOM 15639 H16R POPC 65 -17.865 15.477 -2.779 1.00 1.00 MEMB H +ATOM 15640 H16S POPC 65 -16.322 15.384 -3.686 1.00 1.00 MEMB H +ATOM 15641 C217 POPC 65 -16.214 14.750 -1.610 1.00 1.00 MEMB C +ATOM 15642 H17R POPC 65 -15.914 15.792 -1.347 1.00 1.00 MEMB H +ATOM 15643 H17S POPC 65 -15.268 14.170 -1.698 1.00 1.00 MEMB H +ATOM 15644 C218 POPC 65 -17.053 14.208 -0.448 1.00 1.00 MEMB C +ATOM 15645 H18R POPC 65 -16.640 14.537 0.531 1.00 1.00 MEMB H +ATOM 15646 H18S POPC 65 -17.077 13.098 -0.459 1.00 1.00 MEMB H +ATOM 15647 H18T POPC 65 -18.091 14.592 -0.531 1.00 1.00 MEMB H +ATOM 15648 C33 POPC 65 -14.141 19.420 -9.170 1.00 1.00 MEMB C +ATOM 15649 H3X POPC 65 -14.634 18.591 -8.661 1.00 1.00 MEMB H +ATOM 15650 H3Y POPC 65 -15.012 20.087 -9.258 1.00 1.00 MEMB H +ATOM 15651 C34 POPC 65 -13.397 20.301 -8.182 1.00 1.00 MEMB C +ATOM 15652 H4X POPC 65 -13.653 20.332 -7.112 1.00 1.00 MEMB H +ATOM 15653 H4Y POPC 65 -14.042 21.143 -7.974 1.00 1.00 MEMB H +ATOM 15654 C35 POPC 65 -11.914 20.139 -8.201 1.00 1.00 MEMB C +ATOM 15655 H5X POPC 65 -11.269 20.889 -7.683 1.00 1.00 MEMB H +ATOM 15656 H5Y POPC 65 -11.412 19.879 -9.166 1.00 1.00 MEMB H +ATOM 15657 C36 POPC 65 -12.108 18.972 -7.351 1.00 1.00 MEMB C +ATOM 15658 H6X POPC 65 -12.812 18.212 -7.771 1.00 1.00 MEMB H +ATOM 15659 H6Y POPC 65 -12.427 19.266 -6.312 1.00 1.00 MEMB H +ATOM 15660 C37 POPC 65 -10.921 18.302 -7.226 1.00 1.00 MEMB C +ATOM 15661 H7X POPC 65 -10.300 19.138 -6.840 1.00 1.00 MEMB H +ATOM 15662 H7Y POPC 65 -10.432 18.039 -8.189 1.00 1.00 MEMB H +ATOM 15663 C38 POPC 65 -11.554 17.106 -6.455 1.00 1.00 MEMB C +ATOM 15664 H8X POPC 65 -10.571 16.864 -6.532 1.00 1.00 MEMB H +ATOM 15665 H8Y POPC 65 -11.903 16.216 -6.974 1.00 1.00 MEMB H +ATOM 15666 C39 POPC 65 -11.925 17.137 -4.938 1.00 1.00 MEMB C +ATOM 15667 H9X POPC 65 -12.729 17.786 -4.557 1.00 1.00 MEMB H +ATOM 15668 H9Y POPC 65 -11.144 17.814 -4.779 1.00 1.00 MEMB H +ATOM 15669 C310 POPC 65 -11.732 15.802 -4.141 1.00 1.00 MEMB C +ATOM 15670 H10X POPC 65 -10.715 15.390 -3.970 1.00 1.00 MEMB H +ATOM 15671 H10Y POPC 65 -12.277 15.058 -4.750 1.00 1.00 MEMB H +ATOM 15672 C311 POPC 65 -12.224 15.650 -2.715 1.00 1.00 MEMB C +ATOM 15673 H11X POPC 65 -12.121 14.563 -2.449 1.00 1.00 MEMB H +ATOM 15674 H11Y POPC 65 -13.249 16.034 -2.608 1.00 1.00 MEMB H +ATOM 15675 C312 POPC 65 -11.450 16.287 -1.612 1.00 1.00 MEMB C +ATOM 15676 H12X POPC 65 -11.299 17.369 -1.795 1.00 1.00 MEMB H +ATOM 15677 H12Y POPC 65 -10.450 15.801 -1.517 1.00 1.00 MEMB H +ATOM 15678 C313 POPC 65 -12.265 16.085 -0.328 1.00 1.00 MEMB C +ATOM 15679 H13X POPC 65 -13.339 16.260 -0.404 1.00 1.00 MEMB H +ATOM 15680 H13Y POPC 65 -12.149 17.021 0.235 1.00 1.00 MEMB H +ATOM 15681 C314 POPC 65 -11.820 14.759 0.382 1.00 1.00 MEMB C +ATOM 15682 H14X POPC 65 -10.759 14.525 0.085 1.00 1.00 MEMB H +ATOM 15683 H14Y POPC 65 -12.415 13.936 -0.027 1.00 1.00 MEMB H +ATOM 15684 C315 POPC 65 -11.752 14.768 1.940 1.00 1.00 MEMB C +ATOM 15685 H15X POPC 65 -10.772 15.139 2.309 1.00 1.00 MEMB H +ATOM 15686 H15Y POPC 65 -11.743 13.744 2.347 1.00 1.00 MEMB H +ATOM 15687 C316 POPC 65 -12.743 15.697 2.618 1.00 1.00 MEMB C +ATOM 15688 H16X POPC 65 -13.755 15.371 2.320 1.00 1.00 MEMB H +ATOM 15689 H16Y POPC 65 -12.587 16.757 2.310 1.00 1.00 MEMB H +ATOM 15690 H16Z POPC 65 -12.615 15.661 3.720 1.00 1.00 MEMB H +ATOM 15691 N POPC 66 23.582 -5.094 -20.343 1.00 1.00 MEMB N +ATOM 15692 C12 POPC 66 23.652 -5.499 -18.913 1.00 1.00 MEMB C +ATOM 15693 H12A POPC 66 23.212 -4.706 -18.313 1.00 1.00 MEMB H +ATOM 15694 H12B POPC 66 24.682 -5.599 -18.642 1.00 1.00 MEMB H +ATOM 15695 C13 POPC 66 23.797 -6.206 -21.297 1.00 1.00 MEMB C +ATOM 15696 H13A POPC 66 23.148 -7.021 -20.986 1.00 1.00 MEMB H +ATOM 15697 H13B POPC 66 23.459 -5.903 -22.295 1.00 1.00 MEMB H +ATOM 15698 H13C POPC 66 24.833 -6.481 -21.350 1.00 1.00 MEMB H +ATOM 15699 C14 POPC 66 22.214 -4.716 -20.585 1.00 1.00 MEMB C +ATOM 15700 H14A POPC 66 21.526 -5.405 -20.117 1.00 1.00 MEMB H +ATOM 15701 H14B POPC 66 22.110 -3.693 -20.246 1.00 1.00 MEMB H +ATOM 15702 H14C POPC 66 22.038 -4.734 -21.655 1.00 1.00 MEMB H +ATOM 15703 C15 POPC 66 24.428 -3.901 -20.648 1.00 1.00 MEMB C +ATOM 15704 H15A POPC 66 25.442 -4.213 -20.843 1.00 1.00 MEMB H +ATOM 15705 H15B POPC 66 24.391 -3.181 -19.832 1.00 1.00 MEMB H +ATOM 15706 H15C POPC 66 24.089 -3.377 -21.542 1.00 1.00 MEMB H +ATOM 15707 C11 POPC 66 22.905 -6.770 -18.508 1.00 1.00 MEMB C +ATOM 15708 H11A POPC 66 23.105 -6.829 -17.407 1.00 1.00 MEMB H +ATOM 15709 H11B POPC 66 23.312 -7.658 -19.021 1.00 1.00 MEMB H +ATOM 15710 P POPC 66 20.564 -7.132 -17.652 1.00 1.00 MEMB P +ATOM 15711 O13 POPC 66 21.048 -8.196 -16.766 1.00 1.00 MEMB O +ATOM 15712 O14 POPC 66 19.316 -7.402 -18.391 1.00 1.00 MEMB O +ATOM 15713 O12 POPC 66 21.528 -6.720 -18.809 1.00 1.00 MEMB O +ATOM 15714 O11 POPC 66 20.512 -5.694 -16.928 1.00 1.00 MEMB O +ATOM 15715 C1 POPC 66 20.560 -4.319 -17.304 1.00 1.00 MEMB C +ATOM 15716 HA POPC 66 19.589 -3.851 -17.596 1.00 1.00 MEMB H +ATOM 15717 HB POPC 66 20.895 -4.184 -18.322 1.00 1.00 MEMB H +ATOM 15718 C2 POPC 66 20.841 -3.349 -16.100 1.00 1.00 MEMB C +ATOM 15719 HS POPC 66 20.666 -2.368 -16.549 1.00 1.00 MEMB H +ATOM 15720 O21 POPC 66 22.132 -3.309 -15.522 1.00 1.00 MEMB O +ATOM 15721 C21 POPC 66 23.105 -2.472 -15.805 1.00 1.00 MEMB C +ATOM 15722 O22 POPC 66 23.081 -1.452 -16.457 1.00 1.00 MEMB O +ATOM 15723 C22 POPC 66 24.366 -3.091 -15.379 1.00 1.00 MEMB C +ATOM 15724 H2R POPC 66 24.448 -2.768 -14.320 1.00 1.00 MEMB H +ATOM 15725 H2S POPC 66 25.167 -2.647 -16.006 1.00 1.00 MEMB H +ATOM 15726 C3 POPC 66 19.841 -3.672 -14.948 1.00 1.00 MEMB C +ATOM 15727 HX POPC 66 18.881 -3.525 -15.435 1.00 1.00 MEMB H +ATOM 15728 HY POPC 66 19.967 -2.953 -14.110 1.00 1.00 MEMB H +ATOM 15729 O31 POPC 66 19.730 -4.978 -14.423 1.00 1.00 MEMB O +ATOM 15730 C31 POPC 66 18.600 -5.173 -13.714 1.00 1.00 MEMB C +ATOM 15731 O32 POPC 66 17.702 -4.384 -13.558 1.00 1.00 MEMB O +ATOM 15732 C32 POPC 66 18.659 -6.501 -13.096 1.00 1.00 MEMB C +ATOM 15733 H2X POPC 66 19.602 -6.969 -13.460 1.00 1.00 MEMB H +ATOM 15734 H2Y POPC 66 17.777 -7.071 -13.452 1.00 1.00 MEMB H +ATOM 15735 C23 POPC 66 24.389 -4.623 -15.518 1.00 1.00 MEMB C +ATOM 15736 H3R POPC 66 25.062 -4.884 -16.362 1.00 1.00 MEMB H +ATOM 15737 H3S POPC 66 23.411 -5.119 -15.737 1.00 1.00 MEMB H +ATOM 15738 C24 POPC 66 24.924 -5.188 -14.207 1.00 1.00 MEMB C +ATOM 15739 H4R POPC 66 25.781 -4.549 -13.891 1.00 1.00 MEMB H +ATOM 15740 H4S POPC 66 25.313 -6.210 -14.394 1.00 1.00 MEMB H +ATOM 15741 C25 POPC 66 23.854 -5.213 -13.096 1.00 1.00 MEMB C +ATOM 15742 H5R POPC 66 22.934 -5.708 -13.478 1.00 1.00 MEMB H +ATOM 15743 H5S POPC 66 23.563 -4.171 -12.834 1.00 1.00 MEMB H +ATOM 15744 C26 POPC 66 24.301 -5.920 -11.802 1.00 1.00 MEMB C +ATOM 15745 H6R POPC 66 24.731 -6.918 -12.041 1.00 1.00 MEMB H +ATOM 15746 H6S POPC 66 23.395 -6.099 -11.183 1.00 1.00 MEMB H +ATOM 15747 C27 POPC 66 25.337 -5.087 -11.024 1.00 1.00 MEMB C +ATOM 15748 H7R POPC 66 25.287 -4.044 -11.410 1.00 1.00 MEMB H +ATOM 15749 H7S POPC 66 26.352 -5.486 -11.247 1.00 1.00 MEMB H +ATOM 15750 C28 POPC 66 25.191 -5.002 -9.494 1.00 1.00 MEMB C +ATOM 15751 H8R POPC 66 24.264 -4.449 -9.216 1.00 1.00 MEMB H +ATOM 15752 H8S POPC 66 26.037 -4.374 -9.129 1.00 1.00 MEMB H +ATOM 15753 C29 POPC 66 25.348 -6.336 -8.820 1.00 1.00 MEMB C +ATOM 15754 H91 POPC 66 25.888 -7.093 -9.411 1.00 1.00 MEMB H +ATOM 15755 C210 POPC 66 24.808 -6.671 -7.639 1.00 1.00 MEMB C +ATOM 15756 H101 POPC 66 25.143 -7.602 -7.154 1.00 1.00 MEMB H +ATOM 15757 C211 POPC 66 23.951 -5.748 -6.809 1.00 1.00 MEMB C +ATOM 15758 H11R POPC 66 23.246 -6.344 -6.189 1.00 1.00 MEMB H +ATOM 15759 H11S POPC 66 23.305 -5.122 -7.466 1.00 1.00 MEMB H +ATOM 15760 C212 POPC 66 24.769 -4.784 -5.933 1.00 1.00 MEMB C +ATOM 15761 H12R POPC 66 25.593 -4.328 -6.522 1.00 1.00 MEMB H +ATOM 15762 H12S POPC 66 25.187 -5.330 -5.058 1.00 1.00 MEMB H +ATOM 15763 C213 POPC 66 23.951 -3.654 -5.353 1.00 1.00 MEMB C +ATOM 15764 H13R POPC 66 23.323 -3.149 -6.133 1.00 1.00 MEMB H +ATOM 15765 H13S POPC 66 24.622 -2.850 -4.969 1.00 1.00 MEMB H +ATOM 15766 C214 POPC 66 23.169 -4.204 -4.153 1.00 1.00 MEMB C +ATOM 15767 H14R POPC 66 23.763 -4.597 -3.317 1.00 1.00 MEMB H +ATOM 15768 H14S POPC 66 22.379 -4.933 -4.481 1.00 1.00 MEMB H +ATOM 15769 C215 POPC 66 22.493 -3.037 -3.567 1.00 1.00 MEMB C +ATOM 15770 H15R POPC 66 21.990 -3.044 -4.516 1.00 1.00 MEMB H +ATOM 15771 H15S POPC 66 23.115 -2.126 -3.535 1.00 1.00 MEMB H +ATOM 15772 C216 POPC 66 21.631 -3.271 -2.350 1.00 1.00 MEMB C +ATOM 15773 H16R POPC 66 21.467 -4.351 -2.216 1.00 1.00 MEMB H +ATOM 15774 H16S POPC 66 20.568 -2.990 -2.334 1.00 1.00 MEMB H +ATOM 15775 C217 POPC 66 22.388 -2.622 -1.236 1.00 1.00 MEMB C +ATOM 15776 H17R POPC 66 22.585 -1.538 -1.150 1.00 1.00 MEMB H +ATOM 15777 H17S POPC 66 23.385 -3.095 -1.244 1.00 1.00 MEMB H +ATOM 15778 C218 POPC 66 21.612 -2.809 -0.038 1.00 1.00 MEMB C +ATOM 15779 H18R POPC 66 21.373 -3.882 0.077 1.00 1.00 MEMB H +ATOM 15780 H18S POPC 66 20.630 -2.362 -0.080 1.00 1.00 MEMB H +ATOM 15781 H18T POPC 66 22.248 -2.343 0.759 1.00 1.00 MEMB H +ATOM 15782 C33 POPC 66 18.664 -6.338 -11.574 1.00 1.00 MEMB C +ATOM 15783 H3X POPC 66 17.620 -6.502 -11.222 1.00 1.00 MEMB H +ATOM 15784 H3Y POPC 66 18.988 -5.328 -11.221 1.00 1.00 MEMB H +ATOM 15785 C34 POPC 66 19.619 -7.373 -10.996 1.00 1.00 MEMB C +ATOM 15786 H4X POPC 66 20.670 -7.085 -11.227 1.00 1.00 MEMB H +ATOM 15787 H4Y POPC 66 19.421 -8.319 -11.556 1.00 1.00 MEMB H +ATOM 15788 C35 POPC 66 19.400 -7.602 -9.495 1.00 1.00 MEMB C +ATOM 15789 H5X POPC 66 20.043 -8.454 -9.183 1.00 1.00 MEMB H +ATOM 15790 H5Y POPC 66 18.333 -7.888 -9.346 1.00 1.00 MEMB H +ATOM 15791 C36 POPC 66 19.730 -6.386 -8.605 1.00 1.00 MEMB C +ATOM 15792 H6X POPC 66 19.042 -5.553 -8.876 1.00 1.00 MEMB H +ATOM 15793 H6Y POPC 66 20.774 -6.070 -8.826 1.00 1.00 MEMB H +ATOM 15794 C37 POPC 66 19.621 -6.663 -7.090 1.00 1.00 MEMB C +ATOM 15795 H7X POPC 66 20.401 -7.403 -6.804 1.00 1.00 MEMB H +ATOM 15796 H7Y POPC 66 18.627 -7.114 -6.870 1.00 1.00 MEMB H +ATOM 15797 C38 POPC 66 19.790 -5.412 -6.204 1.00 1.00 MEMB C +ATOM 15798 H8X POPC 66 19.151 -4.598 -6.613 1.00 1.00 MEMB H +ATOM 15799 H8Y POPC 66 20.845 -5.062 -6.260 1.00 1.00 MEMB H +ATOM 15800 C39 POPC 66 19.405 -5.642 -4.726 1.00 1.00 MEMB C +ATOM 15801 H9X POPC 66 18.298 -5.754 -4.664 1.00 1.00 MEMB H +ATOM 15802 H9Y POPC 66 19.664 -4.733 -4.138 1.00 1.00 MEMB H +ATOM 15803 C310 POPC 66 20.095 -6.866 -4.080 1.00 1.00 MEMB C +ATOM 15804 H10X POPC 66 21.190 -6.768 -4.249 1.00 1.00 MEMB H +ATOM 15805 H10Y POPC 66 19.755 -7.787 -4.599 1.00 1.00 MEMB H +ATOM 15806 C311 POPC 66 19.814 -6.991 -2.565 1.00 1.00 MEMB C +ATOM 15807 H11X POPC 66 18.715 -7.068 -2.421 1.00 1.00 MEMB H +ATOM 15808 H11Y POPC 66 20.127 -6.040 -2.087 1.00 1.00 MEMB H +ATOM 15809 C312 POPC 66 20.574 -8.114 -1.812 1.00 1.00 MEMB C +ATOM 15810 H12X POPC 66 21.423 -8.459 -2.441 1.00 1.00 MEMB H +ATOM 15811 H12Y POPC 66 19.909 -8.990 -1.632 1.00 1.00 MEMB H +ATOM 15812 C313 POPC 66 21.183 -7.652 -0.465 1.00 1.00 MEMB C +ATOM 15813 H13X POPC 66 21.564 -8.526 0.106 1.00 1.00 MEMB H +ATOM 15814 H13Y POPC 66 20.372 -7.191 0.146 1.00 1.00 MEMB H +ATOM 15815 C314 POPC 66 22.362 -6.676 -0.662 1.00 1.00 MEMB C +ATOM 15816 H14X POPC 66 21.923 -5.659 -0.709 1.00 1.00 MEMB H +ATOM 15817 H14Y POPC 66 22.852 -6.848 -1.641 1.00 1.00 MEMB H +ATOM 15818 C315 POPC 66 23.502 -6.752 0.374 1.00 1.00 MEMB C +ATOM 15819 H15X POPC 66 23.971 -7.743 0.472 1.00 1.00 MEMB H +ATOM 15820 H15Y POPC 66 23.012 -6.721 1.366 1.00 1.00 MEMB H +ATOM 15821 C316 POPC 66 24.606 -5.675 0.109 1.00 1.00 MEMB C +ATOM 15822 H16X POPC 66 25.621 -6.086 0.004 1.00 1.00 MEMB H +ATOM 15823 H16Y POPC 66 24.767 -4.970 0.955 1.00 1.00 MEMB H +ATOM 15824 H16Z POPC 66 24.317 -5.009 -0.727 1.00 1.00 MEMB H +ATOM 15825 N POPC 67 -15.038 -12.988 -20.525 1.00 1.00 MEMB N +ATOM 15826 C12 POPC 67 -15.100 -14.442 -20.956 1.00 1.00 MEMB C +ATOM 15827 H12A POPC 67 -14.342 -14.588 -21.718 1.00 1.00 MEMB H +ATOM 15828 H12B POPC 67 -16.062 -14.661 -21.400 1.00 1.00 MEMB H +ATOM 15829 C13 POPC 67 -13.727 -12.701 -19.882 1.00 1.00 MEMB C +ATOM 15830 H13A POPC 67 -13.395 -13.577 -19.339 1.00 1.00 MEMB H +ATOM 15831 H13B POPC 67 -13.001 -12.438 -20.644 1.00 1.00 MEMB H +ATOM 15832 H13C POPC 67 -13.803 -11.909 -19.139 1.00 1.00 MEMB H +ATOM 15833 C14 POPC 67 -15.203 -12.043 -21.658 1.00 1.00 MEMB C +ATOM 15834 H14A POPC 67 -14.668 -12.354 -22.549 1.00 1.00 MEMB H +ATOM 15835 H14B POPC 67 -16.251 -11.914 -21.907 1.00 1.00 MEMB H +ATOM 15836 H14C POPC 67 -14.848 -11.066 -21.351 1.00 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C2 POPC 67 -17.976 -13.858 -15.443 1.00 1.00 MEMB C +ATOM 15853 HS POPC 67 -18.392 -12.921 -15.839 1.00 1.00 MEMB H +ATOM 15854 O21 POPC 67 -17.108 -13.678 -14.320 1.00 1.00 MEMB O +ATOM 15855 C21 POPC 67 -16.046 -13.003 -14.572 1.00 1.00 MEMB C +ATOM 15856 O22 POPC 67 -15.836 -12.371 -15.603 1.00 1.00 MEMB O +ATOM 15857 C22 POPC 67 -15.125 -13.093 -13.324 1.00 1.00 MEMB C +ATOM 15858 H2R POPC 67 -14.111 -12.968 -13.744 1.00 1.00 MEMB H +ATOM 15859 H2S POPC 67 -15.249 -14.105 -12.896 1.00 1.00 MEMB H +ATOM 15860 C3 POPC 67 -19.177 -14.527 -14.864 1.00 1.00 MEMB C +ATOM 15861 HX POPC 67 -19.495 -14.976 -15.762 1.00 1.00 MEMB H +ATOM 15862 HY POPC 67 -19.993 -13.907 -14.437 1.00 1.00 MEMB H +ATOM 15863 O31 POPC 67 -18.733 -15.537 -14.027 1.00 1.00 MEMB O +ATOM 15864 C31 POPC 67 -19.546 -15.881 -13.142 1.00 1.00 MEMB C +ATOM 15865 O32 POPC 67 -20.723 -15.621 -12.990 1.00 1.00 MEMB O +ATOM 15866 C32 POPC 67 -18.842 -16.931 -12.504 1.00 1.00 MEMB C +ATOM 15867 H2X POPC 67 -18.318 -17.623 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15883 H7S POPC 67 -13.801 -11.643 -7.864 1.00 1.00 MEMB H +ATOM 15884 C28 POPC 67 -11.730 -11.625 -7.197 1.00 1.00 MEMB C +ATOM 15885 H8R POPC 67 -11.730 -10.535 -6.970 1.00 1.00 MEMB H +ATOM 15886 H8S POPC 67 -10.749 -11.854 -7.674 1.00 1.00 MEMB H +ATOM 15887 C29 POPC 67 -11.850 -12.460 -5.951 1.00 1.00 MEMB C +ATOM 15888 H91 POPC 67 -11.341 -13.430 -6.023 1.00 1.00 MEMB H +ATOM 15889 C210 POPC 67 -12.426 -12.171 -4.774 1.00 1.00 MEMB C +ATOM 15890 H101 POPC 67 -12.262 -12.889 -3.959 1.00 1.00 MEMB H +ATOM 15891 C211 POPC 67 -13.137 -10.929 -4.307 1.00 1.00 MEMB C +ATOM 15892 H11R POPC 67 -14.115 -11.201 -3.850 1.00 1.00 MEMB H +ATOM 15893 H11S POPC 67 -13.363 -10.217 -5.134 1.00 1.00 MEMB H +ATOM 15894 C212 POPC 67 -12.224 -10.265 -3.254 1.00 1.00 MEMB C +ATOM 15895 H12R POPC 67 -12.659 -9.279 -2.982 1.00 1.00 MEMB H +ATOM 15896 H12S POPC 67 -11.247 -10.042 -3.747 1.00 1.00 MEMB H +ATOM 15897 C213 POPC 67 -11.938 -11.100 -1.965 1.00 1.00 MEMB C +ATOM 15898 H13R POPC 67 -11.327 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68 4.501 -25.384 -0.102 1.00 1.00 MEMB H +ATOM 16040 C216 POPC 68 2.720 -26.583 -0.292 1.00 1.00 MEMB C +ATOM 16041 H16R POPC 68 3.201 -27.342 0.365 1.00 1.00 MEMB H +ATOM 16042 H16S POPC 68 2.168 -27.072 -1.117 1.00 1.00 MEMB H +ATOM 16043 C217 POPC 68 1.698 -25.843 0.602 1.00 1.00 MEMB C +ATOM 16044 H17R POPC 68 2.285 -25.287 1.383 1.00 1.00 MEMB H +ATOM 16045 H17S POPC 68 1.061 -26.556 1.132 1.00 1.00 MEMB H +ATOM 16046 C218 POPC 68 0.711 -24.914 -0.109 1.00 1.00 MEMB C +ATOM 16047 H18R POPC 68 1.520 -24.282 -0.194 1.00 1.00 MEMB H +ATOM 16048 H18S POPC 68 0.069 -24.239 0.506 1.00 1.00 MEMB H +ATOM 16049 H18T POPC 68 0.631 -24.814 -1.205 1.00 1.00 MEMB H +ATOM 16050 C33 POPC 68 -1.493 -27.949 -12.746 1.00 1.00 MEMB C +ATOM 16051 H3X POPC 68 -1.409 -27.147 -11.983 1.00 1.00 MEMB H +ATOM 16052 H3Y POPC 68 -0.628 -28.628 -12.820 1.00 1.00 MEMB H +ATOM 16053 C34 POPC 68 -2.541 -28.918 -12.193 1.00 1.00 MEMB C +ATOM 16054 H4X POPC 68 -2.590 -29.895 -12.713 1.00 1.00 MEMB H +ATOM 16055 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-0.925 1.00 1.00 MEMB C +ATOM 16087 H15X POPC 68 -5.210 -24.652 -1.006 1.00 1.00 MEMB H +ATOM 16088 H15Y POPC 68 -4.698 -23.527 -1.898 1.00 1.00 MEMB H +ATOM 16089 C316 POPC 68 -4.671 -22.791 0.093 1.00 1.00 MEMB C +ATOM 16090 H16X POPC 68 -3.908 -21.979 0.017 1.00 1.00 MEMB H +ATOM 16091 H16Y POPC 68 -4.796 -22.969 1.159 1.00 1.00 MEMB H +ATOM 16092 H16Z POPC 68 -5.606 -22.358 -0.281 1.00 1.00 MEMB H +ATOM 16093 N POPC 69 -4.523 19.117 -19.845 1.00 1.00 MEMB N +ATOM 16094 C12 POPC 69 -5.526 19.667 -18.827 1.00 1.00 MEMB C +ATOM 16095 H12A POPC 69 -6.371 20.101 -19.368 1.00 1.00 MEMB H +ATOM 16096 H12B POPC 69 -5.068 20.473 -18.268 1.00 1.00 MEMB H +ATOM 16097 C13 POPC 69 -3.408 18.321 -19.225 1.00 1.00 MEMB C +ATOM 16098 H13A POPC 69 -2.710 18.948 -18.687 1.00 1.00 MEMB H +ATOM 16099 H13B POPC 69 -3.795 17.575 -18.542 1.00 1.00 MEMB H +ATOM 16100 H13C POPC 69 -2.833 17.801 -19.995 1.00 1.00 MEMB H +ATOM 16101 C14 POPC 69 -5.242 18.263 -20.863 1.00 1.00 MEMB C +ATOM 16102 H14A POPC 69 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HA POPC 69 -10.843 17.516 -17.373 1.00 1.00 MEMB H +ATOM 16119 HB POPC 69 -10.868 19.082 -16.593 1.00 1.00 MEMB H +ATOM 16120 C2 POPC 69 -10.364 17.392 -15.287 1.00 1.00 MEMB C +ATOM 16121 HS POPC 69 -11.412 17.171 -15.068 1.00 1.00 MEMB H +ATOM 16122 O21 POPC 69 -9.800 18.215 -14.259 1.00 1.00 MEMB O +ATOM 16123 C21 POPC 69 -10.407 19.363 -14.044 1.00 1.00 MEMB C +ATOM 16124 O22 POPC 69 -11.548 19.680 -14.332 1.00 1.00 MEMB O +ATOM 16125 C22 POPC 69 -9.356 20.296 -13.452 1.00 1.00 MEMB C +ATOM 16126 H2R POPC 69 -8.874 19.740 -12.623 1.00 1.00 MEMB H +ATOM 16127 H2S POPC 69 -9.832 21.201 -13.034 1.00 1.00 MEMB H +ATOM 16128 C3 POPC 69 -9.642 16.006 -15.331 1.00 1.00 MEMB C +ATOM 16129 HX POPC 69 -8.706 16.153 -15.899 1.00 1.00 MEMB H +ATOM 16130 HY POPC 69 -10.292 15.327 -15.928 1.00 1.00 MEMB H +ATOM 16131 O31 POPC 69 -9.423 15.389 -14.038 1.00 1.00 MEMB O +ATOM 16132 C31 POPC 69 -8.206 15.443 -13.536 1.00 1.00 MEMB C +ATOM 16133 O32 POPC 69 -7.241 15.926 -14.111 1.00 1.00 MEMB O 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MEMB C +ATOM 16150 H7R POPC 69 -3.683 20.222 -12.661 1.00 1.00 MEMB H +ATOM 16151 H7S POPC 69 -4.136 18.545 -12.229 1.00 1.00 MEMB H +ATOM 16152 C28 POPC 69 -4.658 20.050 -10.731 1.00 1.00 MEMB C +ATOM 16153 H8R POPC 69 -5.076 21.080 -10.674 1.00 1.00 MEMB H +ATOM 16154 H8S POPC 69 -3.643 20.107 -10.279 1.00 1.00 MEMB H +ATOM 16155 C29 POPC 69 -5.446 19.022 -9.959 1.00 1.00 MEMB C +ATOM 16156 H91 POPC 69 -5.151 17.988 -10.189 1.00 1.00 MEMB H +ATOM 16157 C210 POPC 69 -6.454 19.205 -9.091 1.00 1.00 MEMB C +ATOM 16158 H101 POPC 69 -6.782 18.340 -8.494 1.00 1.00 MEMB H +ATOM 16159 C211 POPC 69 -7.064 20.506 -8.650 1.00 1.00 MEMB C +ATOM 16160 H11R POPC 69 -8.019 20.713 -9.180 1.00 1.00 MEMB H +ATOM 16161 H11S POPC 69 -6.377 21.363 -8.836 1.00 1.00 MEMB H +ATOM 16162 C212 POPC 69 -7.380 20.425 -7.153 1.00 1.00 MEMB C +ATOM 16163 H12R POPC 69 -8.199 19.719 -6.930 1.00 1.00 MEMB H +ATOM 16164 H12S POPC 69 -7.799 21.414 -6.883 1.00 1.00 MEMB H +ATOM 16165 C213 POPC 69 -6.144 20.008 -6.340 1.00 1.00 MEMB C +ATOM 16166 H13R POPC 69 -5.266 20.568 -6.744 1.00 1.00 MEMB H +ATOM 16167 H13S POPC 69 -5.912 18.932 -6.428 1.00 1.00 MEMB H +ATOM 16168 C214 POPC 69 -6.258 20.330 -4.870 1.00 1.00 MEMB C +ATOM 16169 H14R POPC 69 -7.090 19.925 -4.283 1.00 1.00 MEMB H +ATOM 16170 H14S POPC 69 -6.651 21.287 -4.857 1.00 1.00 MEMB H +ATOM 16171 C215 POPC 69 -4.909 20.437 -4.179 1.00 1.00 MEMB C +ATOM 16172 H15R POPC 69 -4.027 20.763 -4.755 1.00 1.00 MEMB H +ATOM 16173 H15S POPC 69 -4.801 19.353 -4.092 1.00 1.00 MEMB H +ATOM 16174 C216 POPC 69 -4.892 21.146 -2.826 1.00 1.00 MEMB C +ATOM 16175 H16R POPC 69 -5.753 20.989 -2.127 1.00 1.00 MEMB H +ATOM 16176 H16S POPC 69 -4.688 22.202 -2.732 1.00 1.00 MEMB H +ATOM 16177 C217 POPC 69 -3.852 20.575 -2.096 1.00 1.00 MEMB C +ATOM 16178 H17R POPC 69 -2.818 20.670 -2.487 1.00 1.00 MEMB H +ATOM 16179 H17S POPC 69 -4.026 19.587 -1.985 1.00 1.00 MEMB H +ATOM 16180 C218 POPC 69 -4.051 20.689 -0.683 1.00 1.00 MEMB C +ATOM 16181 H18R POPC 69 -4.258 21.695 -0.405 1.00 1.00 MEMB H +ATOM 16182 H18S POPC 69 -3.050 20.341 -0.328 1.00 1.00 MEMB H +ATOM 16183 H18T POPC 69 -4.827 20.253 -0.052 1.00 1.00 MEMB H +ATOM 16184 C33 POPC 69 -6.681 14.725 -11.546 1.00 1.00 MEMB C +ATOM 16185 H3X POPC 69 -6.520 15.783 -11.253 1.00 1.00 MEMB H +ATOM 16186 H3Y POPC 69 -5.900 14.477 -12.287 1.00 1.00 MEMB H +ATOM 16187 C34 POPC 69 -6.439 13.798 -10.341 1.00 1.00 MEMB C +ATOM 16188 H4X POPC 69 -5.352 13.843 -10.097 1.00 1.00 MEMB H +ATOM 16189 H4Y POPC 69 -6.659 12.743 -10.620 1.00 1.00 MEMB H +ATOM 16190 C35 POPC 69 -7.201 14.150 -9.056 1.00 1.00 MEMB C +ATOM 16191 H5X POPC 69 -6.890 13.413 -8.278 1.00 1.00 MEMB H +ATOM 16192 H5Y POPC 69 -8.296 14.027 -9.200 1.00 1.00 MEMB H +ATOM 16193 C36 POPC 69 -6.861 15.538 -8.501 1.00 1.00 MEMB C +ATOM 16194 H6X POPC 69 -7.350 16.347 -9.090 1.00 1.00 MEMB H +ATOM 16195 H6Y POPC 69 -5.764 15.700 -8.564 1.00 1.00 MEMB H +ATOM 16196 C37 POPC 69 -7.171 15.633 -7.010 1.00 1.00 MEMB C +ATOM 16197 H7X POPC 69 -6.539 16.397 -6.508 1.00 1.00 MEMB H +ATOM 16198 H7Y POPC 69 -7.088 14.652 -6.492 1.00 1.00 MEMB H +ATOM 16199 C38 POPC 69 -8.540 16.110 -6.753 1.00 1.00 MEMB C +ATOM 16200 H8X POPC 69 -9.281 15.316 -7.066 1.00 1.00 MEMB H +ATOM 16201 H8Y POPC 69 -8.768 16.958 -7.436 1.00 1.00 MEMB H +ATOM 16202 C39 POPC 69 -8.746 16.486 -5.240 1.00 1.00 MEMB C +ATOM 16203 H9X POPC 69 -8.329 15.804 -4.494 1.00 1.00 MEMB H +ATOM 16204 H9Y POPC 69 -9.706 16.041 -5.239 1.00 1.00 MEMB H +ATOM 16205 C310 POPC 69 -8.824 18.007 -4.817 1.00 1.00 MEMB C +ATOM 16206 H10X POPC 69 -9.374 18.630 -5.469 1.00 1.00 MEMB H +ATOM 16207 H10Y POPC 69 -7.806 18.355 -4.970 1.00 1.00 MEMB H +ATOM 16208 C311 POPC 69 -9.496 18.589 -3.506 1.00 1.00 MEMB C +ATOM 16209 H11X POPC 69 -10.570 18.499 -3.264 1.00 1.00 MEMB H +ATOM 16210 H11Y POPC 69 -9.388 19.694 -3.481 1.00 1.00 MEMB H +ATOM 16211 C312 POPC 69 -8.906 17.883 -2.380 1.00 1.00 MEMB C +ATOM 16212 H12X POPC 69 -7.950 17.883 -2.870 1.00 1.00 MEMB H +ATOM 16213 H12Y POPC 69 -9.093 16.805 -2.355 1.00 1.00 MEMB H +ATOM 16214 C313 POPC 69 -8.936 18.685 -1.079 1.00 1.00 MEMB C +ATOM 16215 H13X POPC 69 -9.965 19.046 -0.884 1.00 1.00 MEMB H +ATOM 16216 H13Y POPC 69 -8.424 19.658 -1.248 1.00 1.00 MEMB H +ATOM 16217 C314 POPC 69 -8.165 17.932 0.083 1.00 1.00 MEMB C +ATOM 16218 H14X POPC 69 -8.199 18.614 0.953 1.00 1.00 MEMB H +ATOM 16219 H14Y POPC 69 -7.134 17.628 -0.113 1.00 1.00 MEMB H +ATOM 16220 C315 POPC 69 -8.669 16.614 0.544 1.00 1.00 MEMB C +ATOM 16221 H15X POPC 69 -8.243 16.076 1.419 1.00 1.00 MEMB H +ATOM 16222 H15Y POPC 69 -8.768 15.846 -0.275 1.00 1.00 MEMB H +ATOM 16223 C316 POPC 69 -9.934 17.187 0.973 1.00 1.00 MEMB C +ATOM 16224 H16X POPC 69 -10.212 17.652 1.920 1.00 1.00 MEMB H +ATOM 16225 H16Y POPC 69 -10.380 16.283 1.049 1.00 1.00 MEMB H +ATOM 16226 H16Z POPC 69 -10.452 17.612 0.129 1.00 1.00 MEMB H +ATOM 16227 N POPC 70 16.504 16.070 -20.145 1.00 1.00 MEMB N +ATOM 16228 C12 POPC 70 15.047 16.240 -19.855 1.00 1.00 MEMB C +ATOM 16229 H12A POPC 70 14.497 15.991 -20.749 1.00 1.00 MEMB H +ATOM 16230 H12B POPC 70 14.884 17.295 -19.661 1.00 1.00 MEMB H +ATOM 16231 C13 POPC 70 16.839 14.742 -20.742 1.00 1.00 MEMB C +ATOM 16232 H13A POPC 70 17.847 14.717 -21.126 1.00 1.00 MEMB H +ATOM 16233 H13B POPC 70 16.730 13.974 -19.977 1.00 1.00 MEMB H +ATOM 16234 H13C POPC 70 16.137 14.511 -21.535 1.00 1.00 MEMB H +ATOM 16235 C14 POPC 70 16.885 17.145 -21.087 1.00 1.00 MEMB C +ATOM 16236 H14A POPC 70 17.909 17.024 -21.423 1.00 1.00 MEMB H +ATOM 16237 H14B POPC 70 16.233 17.146 -21.952 1.00 1.00 MEMB H +ATOM 16238 H14C POPC 70 16.833 18.117 -20.613 1.00 1.00 MEMB H +ATOM 16239 C15 POPC 70 17.192 16.221 -18.849 1.00 1.00 MEMB C +ATOM 16240 H15A POPC 70 18.255 16.165 -19.016 1.00 1.00 MEMB H +ATOM 16241 H15B POPC 70 16.906 15.458 -18.127 1.00 1.00 MEMB H +ATOM 16242 H15C POPC 70 16.999 17.192 -18.398 1.00 1.00 MEMB H +ATOM 16243 C11 POPC 70 14.532 15.453 -18.648 1.00 1.00 MEMB C +ATOM 16244 H11A POPC 70 13.484 15.690 -18.501 1.00 1.00 MEMB H +ATOM 16245 H11B POPC 70 14.970 15.758 -17.675 1.00 1.00 MEMB H +ATOM 16246 P POPC 70 13.890 13.031 -18.041 1.00 1.00 MEMB P +ATOM 16247 O13 POPC 70 13.527 11.913 -18.946 1.00 1.00 MEMB O +ATOM 16248 O14 POPC 70 12.751 13.690 -17.351 1.00 1.00 MEMB O +ATOM 16249 O12 POPC 70 14.698 14.077 -18.890 1.00 1.00 MEMB O +ATOM 16250 O11 POPC 70 14.937 12.578 -16.969 1.00 1.00 MEMB O +ATOM 16251 C1 POPC 70 16.296 12.399 -17.405 1.00 1.00 MEMB C +ATOM 16252 HA POPC 70 16.790 13.375 -17.471 1.00 1.00 MEMB H +ATOM 16253 HB POPC 70 16.323 11.874 -18.397 1.00 1.00 MEMB H +ATOM 16254 C2 POPC 70 17.124 11.492 -16.445 1.00 1.00 MEMB C +ATOM 16255 HS POPC 70 17.798 10.837 -17.042 1.00 1.00 MEMB H +ATOM 16256 O21 POPC 70 16.244 10.722 -15.698 1.00 1.00 MEMB O +ATOM 16257 C21 POPC 70 15.511 10.017 -16.500 1.00 1.00 MEMB C +ATOM 16258 O22 POPC 70 15.792 9.689 -17.634 1.00 1.00 MEMB O +ATOM 16259 C22 POPC 70 14.611 9.310 -15.616 1.00 1.00 MEMB C +ATOM 16260 H2R POPC 70 15.517 8.922 -15.150 1.00 1.00 MEMB H +ATOM 16261 H2S POPC 70 14.400 8.290 -15.770 1.00 1.00 MEMB H +ATOM 16262 C3 POPC 70 17.965 12.182 -15.400 1.00 1.00 MEMB C +ATOM 16263 HX POPC 70 18.685 12.840 -15.920 1.00 1.00 MEMB H +ATOM 16264 HY POPC 70 18.497 11.399 -14.797 1.00 1.00 MEMB H +ATOM 16265 O31 POPC 70 17.038 12.898 -14.588 1.00 1.00 MEMB O +ATOM 16266 C31 POPC 70 17.528 13.502 -13.569 1.00 1.00 MEMB C +ATOM 16267 O32 POPC 70 18.702 13.769 -13.377 1.00 1.00 MEMB O +ATOM 16268 C32 POPC 70 16.327 13.903 -12.720 1.00 1.00 MEMB C +ATOM 16269 H2X POPC 70 15.592 13.087 -12.654 1.00 1.00 MEMB H +ATOM 16270 H2Y POPC 70 15.857 14.789 -13.210 1.00 1.00 MEMB H +ATOM 16271 C23 POPC 70 13.851 10.107 -14.549 1.00 1.00 MEMB C +ATOM 16272 H3R POPC 70 14.540 10.804 -14.022 1.00 1.00 MEMB H +ATOM 16273 H3S POPC 70 13.374 9.485 -13.749 1.00 1.00 MEMB H +ATOM 16274 C24 POPC 70 12.656 10.754 -15.119 1.00 1.00 MEMB C +ATOM 16275 H4R POPC 70 11.906 9.942 -15.285 1.00 1.00 MEMB H +ATOM 16276 H4S POPC 70 12.935 11.155 -16.112 1.00 1.00 MEMB H +ATOM 16277 C25 POPC 70 12.318 11.860 -14.119 1.00 1.00 MEMB C +ATOM 16278 H5R POPC 70 11.568 12.572 -14.476 1.00 1.00 MEMB H +ATOM 16279 H5S POPC 70 13.227 12.495 -14.043 1.00 1.00 MEMB H +ATOM 16280 C26 POPC 70 11.889 11.391 -12.720 1.00 1.00 MEMB C +ATOM 16281 H6R POPC 70 12.732 10.873 -12.216 1.00 1.00 MEMB H +ATOM 16282 H6S POPC 70 11.043 10.669 -12.776 1.00 1.00 MEMB H +ATOM 16283 C27 POPC 70 11.489 12.626 -11.903 1.00 1.00 MEMB C +ATOM 16284 H7R POPC 70 10.835 13.257 -12.544 1.00 1.00 MEMB H +ATOM 16285 H7S POPC 70 12.416 13.209 -11.696 1.00 1.00 MEMB H +ATOM 16286 C28 POPC 70 10.727 12.333 -10.604 1.00 1.00 MEMB C +ATOM 16287 H8R POPC 70 9.814 11.745 -10.849 1.00 1.00 MEMB H +ATOM 16288 H8S POPC 70 10.371 13.306 -10.197 1.00 1.00 MEMB H +ATOM 16289 C29 POPC 70 11.612 11.606 -9.623 1.00 1.00 MEMB C +ATOM 16290 H91 POPC 70 11.995 10.635 -9.979 1.00 1.00 MEMB H +ATOM 16291 C210 POPC 70 11.886 11.992 -8.362 1.00 1.00 MEMB C +ATOM 16292 H101 POPC 70 12.583 11.385 -7.763 1.00 1.00 MEMB H +ATOM 16293 C211 POPC 70 11.354 13.231 -7.674 1.00 1.00 MEMB C +ATOM 16294 H11R POPC 70 10.396 12.959 -7.178 1.00 1.00 MEMB H +ATOM 16295 H11S POPC 70 11.125 14.051 -8.389 1.00 1.00 MEMB H +ATOM 16296 C212 POPC 70 12.288 13.799 -6.586 1.00 1.00 MEMB C +ATOM 16297 H12R POPC 70 13.237 14.145 -7.049 1.00 1.00 MEMB H +ATOM 16298 H12S POPC 70 12.539 12.965 -5.896 1.00 1.00 MEMB H +ATOM 16299 C213 POPC 70 11.691 14.988 -5.795 1.00 1.00 MEMB C +ATOM 16300 H13R POPC 70 10.707 14.706 -5.359 1.00 1.00 MEMB H +ATOM 16301 H13S POPC 70 11.520 15.830 -6.503 1.00 1.00 MEMB H +ATOM 16302 C214 POPC 70 12.610 15.484 -4.663 1.00 1.00 MEMB C +ATOM 16303 H14R POPC 70 12.225 16.438 -4.234 1.00 1.00 MEMB H +ATOM 16304 H14S POPC 70 13.617 15.691 -5.091 1.00 1.00 MEMB H +ATOM 16305 C215 POPC 70 12.735 14.451 -3.536 1.00 1.00 MEMB C +ATOM 16306 H15R POPC 70 12.780 13.439 -3.989 1.00 1.00 MEMB H +ATOM 16307 H15S POPC 70 11.831 14.475 -2.892 1.00 1.00 MEMB H +ATOM 16308 C216 POPC 70 14.018 14.560 -2.706 1.00 1.00 MEMB C +ATOM 16309 H16R POPC 70 14.892 14.486 -3.391 1.00 1.00 MEMB H +ATOM 16310 H16S POPC 70 14.037 13.681 -2.021 1.00 1.00 MEMB H +ATOM 16311 C217 POPC 70 14.156 15.817 -1.846 1.00 1.00 MEMB C +ATOM 16312 H17R POPC 70 14.016 16.730 -2.465 1.00 1.00 MEMB H +ATOM 16313 H17S POPC 70 15.207 15.834 -1.469 1.00 1.00 MEMB H +ATOM 16314 C218 POPC 70 13.203 15.806 -0.649 1.00 1.00 MEMB C +ATOM 16315 H18R POPC 70 12.155 15.976 -0.973 1.00 1.00 MEMB H +ATOM 16316 H18S POPC 70 13.481 16.585 0.092 1.00 1.00 MEMB H +ATOM 16317 H18T POPC 70 13.246 14.813 -0.149 1.00 1.00 MEMB H +ATOM 16318 C33 POPC 70 16.777 14.295 -11.325 1.00 1.00 MEMB C +ATOM 16319 H3X POPC 70 17.362 15.105 -11.710 1.00 1.00 MEMB H +ATOM 16320 H3Y POPC 70 17.487 13.601 -10.826 1.00 1.00 MEMB H +ATOM 16321 C34 POPC 70 15.609 14.742 -10.438 1.00 1.00 MEMB C +ATOM 16322 H4X POPC 70 15.031 13.797 -10.295 1.00 1.00 MEMB H +ATOM 16323 H4Y POPC 70 14.968 15.473 -10.966 1.00 1.00 MEMB H +ATOM 16324 C35 POPC 70 15.921 15.215 -9.009 1.00 1.00 MEMB C +ATOM 16325 H5X POPC 70 16.700 14.532 -8.647 1.00 1.00 MEMB H +ATOM 16326 H5Y POPC 70 15.045 14.996 -8.360 1.00 1.00 MEMB H +ATOM 16327 C36 POPC 70 16.199 16.694 -8.688 1.00 1.00 MEMB C +ATOM 16328 H6X POPC 70 15.514 17.386 -9.200 1.00 1.00 MEMB H +ATOM 16329 H6Y POPC 70 17.072 17.240 -9.003 1.00 1.00 MEMB H +ATOM 16330 C37 POPC 70 16.577 16.833 -7.218 1.00 1.00 MEMB C +ATOM 16331 H7X POPC 70 15.751 16.610 -6.548 1.00 1.00 MEMB H +ATOM 16332 H7Y POPC 70 16.960 17.897 -7.101 1.00 1.00 MEMB H +ATOM 16333 C38 POPC 70 17.805 16.053 -6.721 1.00 1.00 MEMB C +ATOM 16334 H8X POPC 70 18.073 16.477 -5.729 1.00 1.00 MEMB H +ATOM 16335 H8Y POPC 70 18.423 16.432 -7.493 1.00 1.00 MEMB H +ATOM 16336 C39 POPC 70 18.257 14.590 -6.717 1.00 1.00 MEMB C +ATOM 16337 H9X POPC 70 19.315 14.394 -6.392 1.00 1.00 MEMB H +ATOM 16338 H9Y POPC 70 18.267 14.075 -7.692 1.00 1.00 MEMB H +ATOM 16339 C310 POPC 70 17.413 14.095 -5.611 1.00 1.00 MEMB C +ATOM 16340 H10X POPC 70 16.398 14.509 -5.808 1.00 1.00 MEMB H +ATOM 16341 H10Y POPC 70 17.790 14.538 -4.659 1.00 1.00 MEMB H +ATOM 16342 C311 POPC 70 17.419 12.607 -5.653 1.00 1.00 MEMB C +ATOM 16343 H11X POPC 70 18.472 12.250 -5.623 1.00 1.00 MEMB H +ATOM 16344 H11Y POPC 70 17.000 12.370 -6.660 1.00 1.00 MEMB H +ATOM 16345 C312 POPC 70 16.560 11.998 -4.552 1.00 1.00 MEMB C +ATOM 16346 H12X POPC 70 16.546 10.908 -4.732 1.00 1.00 MEMB H +ATOM 16347 H12Y POPC 70 15.517 12.360 -4.685 1.00 1.00 MEMB H +ATOM 16348 C313 POPC 70 17.049 12.278 -3.111 1.00 1.00 MEMB C +ATOM 16349 H13X POPC 70 17.038 13.371 -2.916 1.00 1.00 MEMB H +ATOM 16350 H13Y POPC 70 18.099 11.921 -3.022 1.00 1.00 MEMB H +ATOM 16351 C314 POPC 70 16.178 11.571 -2.051 1.00 1.00 MEMB C +ATOM 16352 H14X POPC 70 16.327 10.478 -2.192 1.00 1.00 MEMB H +ATOM 16353 H14Y POPC 70 15.114 11.810 -2.273 1.00 1.00 MEMB H +ATOM 16354 C315 POPC 70 16.432 11.884 -0.557 1.00 1.00 MEMB C +ATOM 16355 H15X POPC 70 15.742 11.231 0.031 1.00 1.00 MEMB H +ATOM 16356 H15Y POPC 70 16.148 12.930 -0.303 1.00 1.00 MEMB H +ATOM 16357 C316 POPC 70 17.856 11.608 -0.070 1.00 1.00 MEMB C +ATOM 16358 H16X POPC 70 18.603 12.046 -0.764 1.00 1.00 MEMB H +ATOM 16359 H16Y POPC 70 18.020 10.510 -0.006 1.00 1.00 MEMB H +ATOM 16360 H16Z POPC 70 18.027 12.044 0.938 1.00 1.00 MEMB H +ATOM 16361 N POPC 71 -28.148 -1.749 -18.580 1.00 1.00 MEMB N +ATOM 16362 C12 POPC 71 -28.048 -0.415 -17.866 1.00 1.00 MEMB C +ATOM 16363 H12A POPC 71 -27.080 -0.382 -17.367 1.00 1.00 MEMB H +ATOM 16364 H12B POPC 71 -28.783 -0.384 -17.071 1.00 1.00 MEMB H +ATOM 16365 C13 POPC 71 -26.933 -1.978 -19.415 1.00 1.00 MEMB C +ATOM 16366 H13A POPC 71 -26.820 -3.027 -19.651 1.00 1.00 MEMB H +ATOM 16367 H13B POPC 71 -27.017 -1.405 -20.339 1.00 1.00 MEMB H +ATOM 16368 H13C POPC 71 -26.068 -1.611 -18.887 1.00 1.00 MEMB H +ATOM 16369 C14 POPC 71 -28.144 -2.830 -17.558 1.00 1.00 MEMB C +ATOM 16370 H14A POPC 71 -28.035 -3.795 -18.047 1.00 1.00 MEMB H +ATOM 16371 H14B POPC 71 -27.366 -2.722 -16.826 1.00 1.00 MEMB H +ATOM 16372 H14C POPC 71 -29.097 -2.890 -17.037 1.00 1.00 MEMB H +ATOM 16373 C15 POPC 71 -29.299 -1.854 -19.514 1.00 1.00 MEMB C +ATOM 16374 H15A POPC 71 -30.244 -1.790 -18.986 1.00 1.00 MEMB H +ATOM 16375 H15B POPC 71 -29.316 -2.847 -19.990 1.00 1.00 MEMB H +ATOM 16376 H15C POPC 71 -29.282 -1.131 -20.324 1.00 1.00 MEMB H +ATOM 16377 C11 POPC 71 -28.168 0.876 -18.712 1.00 1.00 MEMB C +ATOM 16378 H11A POPC 71 -28.144 1.763 -18.027 1.00 1.00 MEMB H +ATOM 16379 H11B POPC 71 -29.167 0.883 -19.194 1.00 1.00 MEMB H +ATOM 16380 P POPC 71 -25.854 1.801 -19.588 1.00 1.00 MEMB P +ATOM 16381 O13 POPC 71 -26.148 3.219 -19.876 1.00 1.00 MEMB O +ATOM 16382 O14 POPC 71 -24.703 1.196 -20.291 1.00 1.00 MEMB O +ATOM 16383 O12 POPC 71 -27.173 0.939 -19.740 1.00 1.00 MEMB O +ATOM 16384 O11 POPC 71 -25.709 1.543 -18.037 1.00 1.00 MEMB O +ATOM 16385 C1 POPC 71 -24.459 1.690 -17.386 1.00 1.00 MEMB C +ATOM 16386 HA POPC 71 -24.033 2.701 -17.511 1.00 1.00 MEMB H +ATOM 16387 HB POPC 71 -23.655 1.227 -17.974 1.00 1.00 MEMB H +ATOM 16388 C2 POPC 71 -24.586 1.260 -15.863 1.00 1.00 MEMB C +ATOM 16389 HS POPC 71 -23.597 1.447 -15.390 1.00 1.00 MEMB H +ATOM 16390 O21 POPC 71 -24.966 -0.055 -15.541 1.00 1.00 MEMB O +ATOM 16391 C21 POPC 71 -24.375 -0.869 -16.265 1.00 1.00 MEMB C +ATOM 16392 O22 POPC 71 -23.504 -0.713 -17.094 1.00 1.00 MEMB O +ATOM 16393 C22 POPC 71 -24.740 -2.236 -15.957 1.00 1.00 MEMB C +ATOM 16394 H2R POPC 71 -24.462 -2.690 -16.942 1.00 1.00 MEMB H +ATOM 16395 H2S POPC 71 -25.815 -2.250 -15.738 1.00 1.00 MEMB H +ATOM 16396 C3 POPC 71 -25.580 1.963 -14.986 1.00 1.00 MEMB C +ATOM 16397 HX POPC 71 -25.584 2.976 -15.153 1.00 1.00 MEMB H +ATOM 16398 HY POPC 71 -25.227 1.788 -13.940 1.00 1.00 MEMB H +ATOM 16399 O31 POPC 71 -26.927 1.725 -15.256 1.00 1.00 MEMB O +ATOM 16400 C31 POPC 71 -27.608 1.736 -14.164 1.00 1.00 MEMB C +ATOM 16401 O32 POPC 71 -27.183 1.845 -13.023 1.00 1.00 MEMB O +ATOM 16402 C32 POPC 71 -28.970 1.426 -14.650 1.00 1.00 MEMB C +ATOM 16403 H2X POPC 71 -29.025 1.456 -15.757 1.00 1.00 MEMB H +ATOM 16404 H2Y POPC 71 -29.656 2.179 -14.216 1.00 1.00 MEMB H +ATOM 16405 C23 POPC 71 -23.911 -2.932 -14.879 1.00 1.00 MEMB C +ATOM 16406 H3R POPC 71 -22.898 -3.153 -15.259 1.00 1.00 MEMB H +ATOM 16407 H3S POPC 71 -24.394 -3.921 -14.845 1.00 1.00 MEMB H +ATOM 16408 C24 POPC 71 -23.898 -2.276 -13.479 1.00 1.00 MEMB C +ATOM 16409 H4R POPC 71 -24.798 -1.652 -13.302 1.00 1.00 MEMB H +ATOM 16410 H4S POPC 71 -23.006 -1.644 -13.309 1.00 1.00 MEMB H +ATOM 16411 C25 POPC 71 -23.915 -3.302 -12.356 1.00 1.00 MEMB C +ATOM 16412 H5R POPC 71 -23.150 -4.102 -12.503 1.00 1.00 MEMB H +ATOM 16413 H5S POPC 71 -24.877 -3.772 -12.538 1.00 1.00 MEMB H +ATOM 16414 C26 POPC 71 -23.856 -2.697 -10.928 1.00 1.00 MEMB C +ATOM 16415 H6R POPC 71 -23.554 -1.636 -10.986 1.00 1.00 MEMB H +ATOM 16416 H6S POPC 71 -23.089 -3.250 -10.333 1.00 1.00 MEMB H +ATOM 16417 C27 POPC 71 -25.109 -2.806 -10.063 1.00 1.00 MEMB C +ATOM 16418 H7R POPC 71 -25.189 -3.862 -9.885 1.00 1.00 MEMB H +ATOM 16419 H7S POPC 71 -26.026 -2.463 -10.578 1.00 1.00 MEMB H +ATOM 16420 C28 POPC 71 -24.927 -2.366 -8.606 1.00 1.00 MEMB C +ATOM 16421 H8R POPC 71 -24.592 -1.313 -8.650 1.00 1.00 MEMB H +ATOM 16422 H8S POPC 71 -24.097 -3.000 -8.204 1.00 1.00 MEMB H +ATOM 16423 C29 POPC 71 -26.154 -2.523 -7.736 1.00 1.00 MEMB C +ATOM 16424 H91 POPC 71 -27.123 -2.485 -8.261 1.00 1.00 MEMB H +ATOM 16425 C210 POPC 71 -26.132 -2.646 -6.393 1.00 1.00 MEMB C +ATOM 16426 H101 POPC 71 -27.078 -2.723 -5.832 1.00 1.00 MEMB H +ATOM 16427 C211 POPC 71 -24.878 -2.643 -5.558 1.00 1.00 MEMB C +ATOM 16428 H11R POPC 71 -24.568 -1.592 -5.364 1.00 1.00 MEMB H +ATOM 16429 H11S POPC 71 -24.048 -3.155 -6.094 1.00 1.00 MEMB H +ATOM 16430 C212 POPC 71 -24.980 -3.343 -4.197 1.00 1.00 MEMB C +ATOM 16431 H12R POPC 71 -25.054 -4.438 -4.359 1.00 1.00 MEMB H +ATOM 16432 H12S POPC 71 -25.880 -3.014 -3.629 1.00 1.00 MEMB H +ATOM 16433 C213 POPC 71 -23.745 -3.076 -3.332 1.00 1.00 MEMB C +ATOM 16434 H13R POPC 71 -22.801 -3.193 -3.904 1.00 1.00 MEMB H +ATOM 16435 H13S POPC 71 -23.752 -3.884 -2.573 1.00 1.00 MEMB H +ATOM 16436 C214 POPC 71 -23.821 -1.708 -2.638 1.00 1.00 MEMB C +ATOM 16437 H14R POPC 71 -24.653 -1.726 -1.898 1.00 1.00 MEMB H +ATOM 16438 H14S POPC 71 -24.100 -0.904 -3.348 1.00 1.00 MEMB H +ATOM 16439 C215 POPC 71 -22.558 -1.254 -1.887 1.00 1.00 MEMB C +ATOM 16440 H15R POPC 71 -21.742 -1.534 -2.573 1.00 1.00 MEMB H +ATOM 16441 H15S POPC 71 -21.850 -1.829 -1.335 1.00 1.00 MEMB H +ATOM 16442 C216 POPC 71 -22.883 0.076 -1.137 1.00 1.00 MEMB C +ATOM 16443 H16R POPC 71 -23.685 0.001 -0.399 1.00 1.00 MEMB H +ATOM 16444 H16S POPC 71 -23.372 0.689 -1.907 1.00 1.00 MEMB H +ATOM 16445 C217 POPC 71 -21.749 0.811 -0.411 1.00 1.00 MEMB C +ATOM 16446 H17R POPC 71 -20.998 0.766 -1.137 1.00 1.00 MEMB H +ATOM 16447 H17S POPC 71 -21.361 0.231 0.449 1.00 1.00 MEMB H +ATOM 16448 C218 POPC 71 -21.531 2.322 -0.382 1.00 1.00 MEMB C +ATOM 16449 H18R POPC 71 -22.175 2.745 0.394 1.00 1.00 MEMB H +ATOM 16450 H18S POPC 71 -21.608 2.780 -1.386 1.00 1.00 MEMB H +ATOM 16451 H18T POPC 71 -20.460 2.546 -0.165 1.00 1.00 MEMB H +ATOM 16452 C33 POPC 71 -29.193 0.035 -14.145 1.00 1.00 MEMB C +ATOM 16453 H3X POPC 71 -28.320 -0.666 -14.242 1.00 1.00 MEMB H +ATOM 16454 H3Y POPC 71 -30.038 -0.431 -14.700 1.00 1.00 MEMB H +ATOM 16455 C34 POPC 71 -29.545 0.253 -12.696 1.00 1.00 MEMB C +ATOM 16456 H4X POPC 71 -30.373 0.965 -12.555 1.00 1.00 MEMB H +ATOM 16457 H4Y POPC 71 -28.695 0.534 -12.032 1.00 1.00 MEMB H +ATOM 16458 C35 POPC 71 -30.018 -1.007 -12.199 1.00 1.00 MEMB C +ATOM 16459 H5X POPC 71 -29.096 -1.642 -12.230 1.00 1.00 MEMB H +ATOM 16460 H5Y POPC 71 -30.805 -1.387 -12.899 1.00 1.00 MEMB H +ATOM 16461 C36 POPC 71 -30.710 -0.843 -10.885 1.00 1.00 MEMB C +ATOM 16462 H6X POPC 71 -31.227 -1.777 -11.015 1.00 1.00 MEMB H +ATOM 16463 H6Y POPC 71 -31.635 -0.259 -10.830 1.00 1.00 MEMB H +ATOM 16464 C37 POPC 71 -29.754 -0.592 -9.694 1.00 1.00 MEMB C +ATOM 16465 H7X POPC 71 -29.500 0.482 -9.806 1.00 1.00 MEMB H +ATOM 16466 H7Y POPC 71 -28.808 -1.180 -9.784 1.00 1.00 MEMB H +ATOM 16467 C38 POPC 71 -30.362 -0.826 -8.292 1.00 1.00 MEMB C +ATOM 16468 H8X POPC 71 -30.509 -1.882 -8.011 1.00 1.00 MEMB H +ATOM 16469 H8Y POPC 71 -31.349 -0.329 -8.231 1.00 1.00 MEMB H +ATOM 16470 C39 POPC 71 -29.460 -0.574 -7.111 1.00 1.00 MEMB C +ATOM 16471 H9X POPC 71 -28.680 -1.371 -7.087 1.00 1.00 MEMB H +ATOM 16472 H9Y POPC 71 -30.074 -0.699 -6.187 1.00 1.00 MEMB H +ATOM 16473 C310 POPC 71 -28.822 0.785 -7.182 1.00 1.00 MEMB C +ATOM 16474 H10X POPC 71 -29.564 1.523 -7.561 1.00 1.00 MEMB H +ATOM 16475 H10Y POPC 71 -27.989 0.747 -7.919 1.00 1.00 MEMB H +ATOM 16476 C311 POPC 71 -28.424 1.232 -5.786 1.00 1.00 MEMB C +ATOM 16477 H11X POPC 71 -29.349 1.269 -5.164 1.00 1.00 MEMB H +ATOM 16478 H11Y POPC 71 -28.027 2.263 -5.872 1.00 1.00 MEMB H +ATOM 16479 C312 POPC 71 -27.433 0.311 -5.063 1.00 1.00 MEMB C +ATOM 16480 H12X POPC 71 -26.466 0.342 -5.616 1.00 1.00 MEMB H +ATOM 16481 H12Y POPC 71 -27.791 -0.741 -5.075 1.00 1.00 MEMB H +ATOM 16482 C313 POPC 71 -27.275 0.725 -3.588 1.00 1.00 MEMB C +ATOM 16483 H13X POPC 71 -26.674 -0.040 -3.044 1.00 1.00 MEMB H +ATOM 16484 H13Y POPC 71 -28.267 0.846 -3.109 1.00 1.00 MEMB H +ATOM 16485 C314 POPC 71 -26.550 2.052 -3.477 1.00 1.00 MEMB C +ATOM 16486 H14X POPC 71 -27.012 2.774 -4.180 1.00 1.00 MEMB H +ATOM 16487 H14Y POPC 71 -25.562 1.760 -3.906 1.00 1.00 MEMB H +ATOM 16488 C315 POPC 71 -26.501 2.741 -2.081 1.00 1.00 MEMB C +ATOM 16489 H15X POPC 71 -27.429 3.326 -1.935 1.00 1.00 MEMB H +ATOM 16490 H15Y POPC 71 -25.742 3.523 -1.922 1.00 1.00 MEMB H +ATOM 16491 C316 POPC 71 -26.171 1.844 -0.914 1.00 1.00 MEMB C +ATOM 16492 H16X POPC 71 -25.223 1.296 -1.086 1.00 1.00 MEMB H +ATOM 16493 H16Y POPC 71 -27.009 1.138 -0.799 1.00 1.00 MEMB H +ATOM 16494 H16Z POPC 71 -26.034 2.475 -0.006 1.00 1.00 MEMB H +ATOM 16495 N POPC 72 8.333 22.408 -19.736 1.00 1.00 MEMB N +ATOM 16496 C12 POPC 72 7.945 21.487 -18.623 1.00 1.00 MEMB C +ATOM 16497 H12A POPC 72 8.801 21.138 -18.055 1.00 1.00 MEMB H +ATOM 16498 H12B POPC 72 7.546 20.589 -19.096 1.00 1.00 MEMB H +ATOM 16499 C13 POPC 72 7.331 22.293 -20.845 1.00 1.00 MEMB C +ATOM 16500 H13A POPC 72 7.216 21.254 -21.120 1.00 1.00 MEMB H +ATOM 16501 H13B POPC 72 6.364 22.685 -20.542 1.00 1.00 MEMB H +ATOM 16502 H13C POPC 72 7.681 22.851 -21.706 1.00 1.00 MEMB H +ATOM 16503 C14 POPC 72 8.337 23.812 -19.227 1.00 1.00 MEMB C +ATOM 16504 H14A POPC 72 8.980 24.441 -19.819 1.00 1.00 MEMB H +ATOM 16505 H14B POPC 72 7.318 24.200 -19.245 1.00 1.00 MEMB H +ATOM 16506 H14C POPC 72 8.623 23.839 -18.178 1.00 1.00 MEMB H +ATOM 16507 C15 POPC 72 9.647 22.039 -20.317 1.00 1.00 MEMB C +ATOM 16508 H15A POPC 72 9.871 22.729 -21.123 1.00 1.00 MEMB H +ATOM 16509 H15B POPC 72 9.605 21.052 -20.776 1.00 1.00 MEMB H +ATOM 16510 H15C POPC 72 10.429 22.058 -19.571 1.00 1.00 MEMB H +ATOM 16511 C11 POPC 72 6.899 22.092 -17.642 1.00 1.00 MEMB C +ATOM 16512 H11A POPC 72 7.208 22.942 -17.035 1.00 1.00 MEMB H +ATOM 16513 H11B POPC 72 6.845 21.315 -16.808 1.00 1.00 MEMB H +ATOM 16514 P POPC 72 4.585 21.327 -18.203 1.00 1.00 MEMB P +ATOM 16515 O13 POPC 72 5.533 20.303 -18.069 1.00 1.00 MEMB O +ATOM 16516 O14 POPC 72 3.750 20.941 -19.336 1.00 1.00 MEMB O +ATOM 16517 O12 POPC 72 5.644 22.440 -18.353 1.00 1.00 MEMB O +ATOM 16518 O11 POPC 72 3.686 21.449 -16.968 1.00 1.00 MEMB O +ATOM 16519 C1 POPC 72 3.437 22.702 -16.348 1.00 1.00 MEMB C +ATOM 16520 HA POPC 72 2.534 23.246 -16.714 1.00 1.00 MEMB H +ATOM 16521 HB POPC 72 4.318 23.362 -16.406 1.00 1.00 MEMB H +ATOM 16522 C2 POPC 72 3.012 22.443 -14.937 1.00 1.00 MEMB C +ATOM 16523 HS POPC 72 2.679 23.414 -14.478 1.00 1.00 MEMB H +ATOM 16524 O21 POPC 72 3.983 21.711 -14.288 1.00 1.00 MEMB O +ATOM 16525 C21 POPC 72 4.814 22.536 -13.844 1.00 1.00 MEMB C +ATOM 16526 O22 POPC 72 4.819 23.750 -13.975 1.00 1.00 MEMB O +ATOM 16527 C22 POPC 72 5.703 21.714 -13.005 1.00 1.00 MEMB C +ATOM 16528 H2R POPC 72 6.063 22.451 -12.265 1.00 1.00 MEMB H +ATOM 16529 H2S POPC 72 6.496 21.366 -13.701 1.00 1.00 MEMB H +ATOM 16530 C3 POPC 72 1.825 21.624 -14.903 1.00 1.00 MEMB C +ATOM 16531 HX POPC 72 1.997 20.954 -15.761 1.00 1.00 MEMB H +ATOM 16532 HY POPC 72 1.051 22.367 -15.128 1.00 1.00 MEMB H +ATOM 16533 O31 POPC 72 1.603 20.806 -13.734 1.00 1.00 MEMB O +ATOM 16534 C31 POPC 72 1.009 21.432 -12.750 1.00 1.00 MEMB C +ATOM 16535 O32 POPC 72 0.454 22.515 -12.852 1.00 1.00 MEMB O +ATOM 16536 C32 POPC 72 1.061 20.580 -11.510 1.00 1.00 MEMB C +ATOM 16537 H2X POPC 72 1.686 19.676 -11.672 1.00 1.00 MEMB H +ATOM 16538 H2Y POPC 72 0.036 20.251 -11.235 1.00 1.00 MEMB H +ATOM 16539 C23 POPC 72 4.972 20.489 -12.375 1.00 1.00 MEMB C +ATOM 16540 H3R POPC 72 4.852 19.702 -13.157 1.00 1.00 MEMB H +ATOM 16541 H3S POPC 72 3.947 20.745 -12.028 1.00 1.00 MEMB H +ATOM 16542 C24 POPC 72 5.718 19.836 -11.216 1.00 1.00 MEMB C +ATOM 16543 H4R POPC 72 5.213 18.864 -11.011 1.00 1.00 MEMB H +ATOM 16544 H4S POPC 72 5.626 20.447 -10.299 1.00 1.00 MEMB H +ATOM 16545 C25 POPC 72 7.176 19.527 -11.561 1.00 1.00 MEMB C +ATOM 16546 H5R POPC 72 7.230 19.213 -12.627 1.00 1.00 MEMB H +ATOM 16547 H5S POPC 72 7.519 18.662 -10.949 1.00 1.00 MEMB H +ATOM 16548 C26 POPC 72 8.170 20.659 -11.311 1.00 1.00 MEMB C +ATOM 16549 H6R POPC 72 7.863 21.660 -11.666 1.00 1.00 MEMB H +ATOM 16550 H6S POPC 72 9.092 20.390 -11.888 1.00 1.00 MEMB H +ATOM 16551 C27 POPC 72 8.584 20.739 -9.851 1.00 1.00 MEMB C +ATOM 16552 H7R POPC 72 9.489 21.340 -9.882 1.00 1.00 MEMB H +ATOM 16553 H7S POPC 72 8.859 19.725 -9.480 1.00 1.00 MEMB H +ATOM 16554 C28 POPC 72 7.627 21.369 -8.822 1.00 1.00 MEMB C +ATOM 16555 H8R POPC 72 8.214 21.439 -7.879 1.00 1.00 MEMB H +ATOM 16556 H8S POPC 72 6.875 20.584 -8.640 1.00 1.00 MEMB H +ATOM 16557 C29 POPC 72 6.908 22.665 -9.102 1.00 1.00 MEMB C +ATOM 16558 H91 POPC 72 6.139 22.617 -9.888 1.00 1.00 MEMB H +ATOM 16559 C210 POPC 72 7.067 23.818 -8.429 1.00 1.00 MEMB C +ATOM 16560 H101 POPC 72 6.436 24.676 -8.723 1.00 1.00 MEMB H +ATOM 16561 C211 POPC 72 8.004 24.055 -7.258 1.00 1.00 MEMB C +ATOM 16562 H11R POPC 72 8.727 24.843 -7.573 1.00 1.00 MEMB H +ATOM 16563 H11S POPC 72 8.590 23.168 -6.953 1.00 1.00 MEMB H +ATOM 16564 C212 POPC 72 7.314 24.562 -5.978 1.00 1.00 MEMB C +ATOM 16565 H12R POPC 72 6.877 25.458 -6.435 1.00 1.00 MEMB H +ATOM 16566 H12S POPC 72 8.021 24.931 -5.205 1.00 1.00 MEMB H +ATOM 16567 C213 POPC 72 6.244 23.618 -5.358 1.00 1.00 MEMB C +ATOM 16568 H13R POPC 72 6.720 22.636 -5.170 1.00 1.00 MEMB H +ATOM 16569 H13S POPC 72 5.461 23.483 -6.139 1.00 1.00 MEMB H +ATOM 16570 C214 POPC 72 5.572 23.929 -3.989 1.00 1.00 MEMB C +ATOM 16571 H14R POPC 72 5.311 24.927 -3.728 1.00 1.00 MEMB H +ATOM 16572 H14S POPC 72 6.255 23.790 -3.136 1.00 1.00 MEMB H +ATOM 16573 C215 POPC 72 4.160 23.349 -3.867 1.00 1.00 MEMB C +ATOM 16574 H15R POPC 72 4.333 22.266 -3.968 1.00 1.00 MEMB H +ATOM 16575 H15S POPC 72 3.488 23.592 -4.714 1.00 1.00 MEMB H +ATOM 16576 C216 POPC 72 3.460 23.822 -2.557 1.00 1.00 MEMB C +ATOM 16577 H16R POPC 72 2.946 24.779 -2.683 1.00 1.00 MEMB H +ATOM 16578 H16S POPC 72 4.158 23.962 -1.720 1.00 1.00 MEMB H +ATOM 16579 C217 POPC 72 2.309 22.943 -2.168 1.00 1.00 MEMB C +ATOM 16580 H17R POPC 72 2.492 21.864 -2.140 1.00 1.00 MEMB H +ATOM 16581 H17S POPC 72 1.777 23.114 -3.115 1.00 1.00 MEMB H +ATOM 16582 C218 POPC 72 1.491 23.201 -0.898 1.00 1.00 MEMB C +ATOM 16583 H18R POPC 72 0.807 24.042 -1.115 1.00 1.00 MEMB H +ATOM 16584 H18S POPC 72 2.112 23.330 0.002 1.00 1.00 MEMB H +ATOM 16585 H18T POPC 72 0.852 22.309 -0.665 1.00 1.00 MEMB H +ATOM 16586 C33 POPC 72 1.648 21.461 -10.414 1.00 1.00 MEMB C +ATOM 16587 H3X POPC 72 0.963 22.320 -10.219 1.00 1.00 MEMB H +ATOM 16588 H3Y POPC 72 2.646 21.873 -10.692 1.00 1.00 MEMB H +ATOM 16589 C34 POPC 72 1.877 20.682 -9.156 1.00 1.00 MEMB C +ATOM 16590 H4X POPC 72 2.727 19.981 -9.305 1.00 1.00 MEMB H +ATOM 16591 H4Y POPC 72 0.981 20.090 -8.861 1.00 1.00 MEMB H +ATOM 16592 C35 POPC 72 2.179 21.626 -8.034 1.00 1.00 MEMB C +ATOM 16593 H5X POPC 72 1.243 22.188 -7.757 1.00 1.00 MEMB H +ATOM 16594 H5Y POPC 72 3.002 22.357 -8.163 1.00 1.00 MEMB H +ATOM 16595 C36 POPC 72 2.527 20.801 -6.863 1.00 1.00 MEMB C +ATOM 16596 H6X POPC 72 1.538 20.333 -6.580 1.00 1.00 MEMB H +ATOM 16597 H6Y POPC 72 2.949 21.575 -6.186 1.00 1.00 MEMB H +ATOM 16598 C37 POPC 72 3.608 19.748 -6.764 1.00 1.00 MEMB C +ATOM 16599 H7X POPC 72 3.562 19.144 -7.661 1.00 1.00 MEMB H +ATOM 16600 H7Y POPC 72 3.472 19.108 -5.856 1.00 1.00 MEMB H +ATOM 16601 C38 POPC 72 5.007 20.228 -6.569 1.00 1.00 MEMB C +ATOM 16602 H8X POPC 72 5.040 21.048 -5.824 1.00 1.00 MEMB H +ATOM 16603 H8Y POPC 72 5.270 20.623 -7.564 1.00 1.00 MEMB H +ATOM 16604 C39 POPC 72 5.872 19.030 -6.160 1.00 1.00 MEMB C +ATOM 16605 H9X POPC 72 6.899 19.202 -6.538 1.00 1.00 MEMB H +ATOM 16606 H9Y POPC 72 5.470 18.098 -6.621 1.00 1.00 MEMB H +ATOM 16607 C310 POPC 72 5.936 18.765 -4.661 1.00 1.00 MEMB C +ATOM 16608 H10X POPC 72 6.656 17.936 -4.459 1.00 1.00 MEMB H +ATOM 16609 H10Y POPC 72 4.947 18.446 -4.264 1.00 1.00 MEMB H +ATOM 16610 C311 POPC 72 6.439 19.948 -3.867 1.00 1.00 MEMB C +ATOM 16611 H11X POPC 72 5.600 20.660 -3.703 1.00 1.00 MEMB H +ATOM 16612 H11Y POPC 72 7.246 20.501 -4.394 1.00 1.00 MEMB H +ATOM 16613 C312 POPC 72 7.009 19.392 -2.583 1.00 1.00 MEMB C +ATOM 16614 H12X POPC 72 7.913 18.765 -2.689 1.00 1.00 MEMB H +ATOM 16615 H12Y POPC 72 6.205 18.846 -2.023 1.00 1.00 MEMB H +ATOM 16616 C313 POPC 72 7.439 20.446 -1.676 1.00 1.00 MEMB C +ATOM 16617 H13X POPC 72 6.690 21.171 -1.851 1.00 1.00 MEMB H +ATOM 16618 H13Y POPC 72 8.132 21.266 -1.983 1.00 1.00 MEMB H +ATOM 16619 C314 POPC 72 7.469 19.832 -0.246 1.00 1.00 MEMB C +ATOM 16620 H14X POPC 72 7.890 20.800 -0.089 1.00 1.00 MEMB H +ATOM 16621 H14Y POPC 72 8.408 19.411 0.136 1.00 1.00 MEMB H +ATOM 16622 C315 POPC 72 6.144 19.385 0.673 1.00 1.00 MEMB C +ATOM 16623 H15X POPC 72 6.544 19.269 1.705 1.00 1.00 MEMB H +ATOM 16624 H15Y POPC 72 5.872 18.407 0.254 1.00 1.00 MEMB H +ATOM 16625 C316 POPC 72 4.699 20.025 1.041 1.00 1.00 MEMB C +ATOM 16626 H16X POPC 72 4.394 19.754 2.060 1.00 1.00 MEMB H +ATOM 16627 H16Y POPC 72 3.936 19.848 0.254 1.00 1.00 MEMB H +ATOM 16628 H16Z POPC 72 4.376 21.072 1.175 1.00 1.00 MEMB H +ATOM 16629 N POPC 73 26.079 1.256 -17.382 1.00 1.00 MEMB N +ATOM 16630 C12 POPC 73 25.996 0.954 -18.874 1.00 1.00 MEMB C +ATOM 16631 H12A POPC 73 24.960 1.014 -19.178 1.00 1.00 MEMB H +ATOM 16632 H12B POPC 73 26.340 -0.065 -19.054 1.00 1.00 MEMB H +ATOM 16633 C13 POPC 73 25.147 0.396 -16.647 1.00 1.00 MEMB C +ATOM 16634 H13A POPC 73 24.127 0.593 -16.937 1.00 1.00 MEMB H +ATOM 16635 H13B POPC 73 25.316 -0.651 -16.890 1.00 1.00 MEMB H +ATOM 16636 H13C POPC 73 25.291 0.519 -15.584 1.00 1.00 MEMB H +ATOM 16637 C14 POPC 73 27.437 0.911 -16.847 1.00 1.00 MEMB C +ATOM 16638 H14A POPC 73 27.605 1.352 -15.873 1.00 1.00 MEMB H +ATOM 16639 H14B POPC 73 27.563 -0.165 -16.769 1.00 1.00 MEMB H +ATOM 16640 H14C POPC 73 28.216 1.248 -17.534 1.00 1.00 MEMB H +ATOM 16641 C15 POPC 73 25.739 2.704 -17.156 1.00 1.00 MEMB C +ATOM 16642 H15A POPC 73 25.716 2.972 -16.107 1.00 1.00 MEMB H +ATOM 16643 H15B POPC 73 24.796 2.971 -17.620 1.00 1.00 MEMB H +ATOM 16644 H15C POPC 73 26.504 3.310 -17.639 1.00 1.00 MEMB H +ATOM 16645 C11 POPC 73 26.808 1.864 -19.826 1.00 1.00 MEMB C +ATOM 16646 H11A POPC 73 26.530 2.931 -19.694 1.00 1.00 MEMB H +ATOM 16647 H11B POPC 73 26.557 1.635 -20.880 1.00 1.00 MEMB H +ATOM 16648 P POPC 73 28.940 0.543 -20.433 1.00 1.00 MEMB P +ATOM 16649 O13 POPC 73 28.486 0.578 -21.829 1.00 1.00 MEMB O +ATOM 16650 O14 POPC 73 28.620 -0.700 -19.679 1.00 1.00 MEMB O +ATOM 16651 O12 POPC 73 28.205 1.711 -19.622 1.00 1.00 MEMB O +ATOM 16652 O11 POPC 73 30.464 0.952 -20.349 1.00 1.00 MEMB O +ATOM 16653 C1 POPC 73 31.007 1.393 -19.119 1.00 1.00 MEMB C +ATOM 16654 HA POPC 73 30.289 1.980 -18.495 1.00 1.00 MEMB H +ATOM 16655 HB POPC 73 31.844 2.086 -19.349 1.00 1.00 MEMB H +ATOM 16656 C2 POPC 73 31.506 0.148 -18.354 1.00 1.00 MEMB C +ATOM 16657 HS POPC 73 32.024 -0.511 -19.084 1.00 1.00 MEMB H +ATOM 16658 O21 POPC 73 30.394 -0.469 -17.680 1.00 1.00 MEMB O +ATOM 16659 C21 POPC 73 30.657 -1.708 -17.326 1.00 1.00 MEMB C +ATOM 16660 O22 POPC 73 31.680 -2.312 -17.586 1.00 1.00 MEMB O +ATOM 16661 C22 POPC 73 29.517 -2.262 -16.472 1.00 1.00 MEMB C +ATOM 16662 H2R POPC 73 28.710 -2.578 -17.160 1.00 1.00 MEMB H +ATOM 16663 H2S POPC 73 29.145 -1.440 -15.832 1.00 1.00 MEMB H +ATOM 16664 C3 POPC 73 32.493 0.529 -17.301 1.00 1.00 MEMB C +ATOM 16665 HX POPC 73 33.306 1.064 -17.865 1.00 1.00 MEMB H +ATOM 16666 HY POPC 73 33.002 -0.298 -16.762 1.00 1.00 MEMB H +ATOM 16667 O31 POPC 73 31.718 1.388 -16.446 1.00 1.00 MEMB O +ATOM 16668 C31 POPC 73 31.371 0.959 -15.238 1.00 1.00 MEMB C +ATOM 16669 O32 POPC 73 31.600 -0.133 -14.765 1.00 1.00 MEMB O +ATOM 16670 C32 POPC 73 30.863 2.144 -14.458 1.00 1.00 MEMB C +ATOM 16671 H2X POPC 73 30.451 2.897 -15.138 1.00 1.00 MEMB H +ATOM 16672 H2Y POPC 73 31.632 2.596 -13.786 1.00 1.00 MEMB H +ATOM 16673 C23 POPC 73 29.999 -3.447 -15.598 1.00 1.00 MEMB C +ATOM 16674 H3R POPC 73 30.940 -3.172 -15.066 1.00 1.00 MEMB H +ATOM 16675 H3S POPC 73 30.246 -4.294 -16.277 1.00 1.00 MEMB H +ATOM 16676 C24 POPC 73 29.004 -3.937 -14.535 1.00 1.00 MEMB C +ATOM 16677 H4R POPC 73 29.402 -4.885 -14.104 1.00 1.00 MEMB H +ATOM 16678 H4S POPC 73 28.037 -4.191 -15.021 1.00 1.00 MEMB H +ATOM 16679 C25 POPC 73 28.759 -2.958 -13.373 1.00 1.00 MEMB C +ATOM 16680 H5R POPC 73 27.947 -3.385 -12.740 1.00 1.00 MEMB H +ATOM 16681 H5S POPC 73 28.402 -1.979 -13.759 1.00 1.00 MEMB H +ATOM 16682 C26 POPC 73 29.953 -2.732 -12.429 1.00 1.00 MEMB C +ATOM 16683 H6R POPC 73 30.896 -2.554 -12.993 1.00 1.00 MEMB H +ATOM 16684 H6S POPC 73 30.092 -3.646 -11.808 1.00 1.00 MEMB H +ATOM 16685 C27 POPC 73 29.714 -1.521 -11.518 1.00 1.00 MEMB C +ATOM 16686 H7R POPC 73 28.823 -1.704 -10.877 1.00 1.00 MEMB H +ATOM 16687 H7S POPC 73 29.483 -0.649 -12.167 1.00 1.00 MEMB H +ATOM 16688 C28 POPC 73 30.943 -1.112 -10.688 1.00 1.00 MEMB C +ATOM 16689 H8R POPC 73 30.759 -0.076 -10.323 1.00 1.00 MEMB H +ATOM 16690 H8S POPC 73 31.802 -1.022 -11.391 1.00 1.00 MEMB H +ATOM 16691 C29 POPC 73 31.284 -2.087 -9.579 1.00 1.00 MEMB C +ATOM 16692 H91 POPC 73 31.705 -3.040 -9.900 1.00 1.00 MEMB H +ATOM 16693 C210 POPC 73 31.137 -1.895 -8.267 1.00 1.00 MEMB C +ATOM 16694 H101 POPC 73 31.556 -2.555 -7.497 1.00 1.00 MEMB H +ATOM 16695 C211 POPC 73 30.612 -0.666 -7.715 1.00 1.00 MEMB C +ATOM 16696 H11R POPC 73 30.184 -0.806 -6.690 1.00 1.00 MEMB H +ATOM 16697 H11S POPC 73 29.832 -0.157 -8.343 1.00 1.00 MEMB H +ATOM 16698 C212 POPC 73 31.914 0.104 -7.683 1.00 1.00 MEMB C +ATOM 16699 H12R POPC 73 32.219 0.539 -8.654 1.00 1.00 MEMB H +ATOM 16700 H12S POPC 73 32.766 -0.224 -7.057 1.00 1.00 MEMB H +ATOM 16701 C213 POPC 73 31.922 1.159 -6.749 1.00 1.00 MEMB C +ATOM 16702 H13R POPC 73 31.375 1.743 -7.301 1.00 1.00 MEMB H +ATOM 16703 H13S POPC 73 32.741 1.881 -6.782 1.00 1.00 MEMB H +ATOM 16704 C214 POPC 73 30.818 1.833 -6.454 1.00 1.00 MEMB C +ATOM 16705 H14R POPC 73 29.913 1.114 -6.741 1.00 1.00 MEMB H +ATOM 16706 H14S POPC 73 29.762 2.119 -7.064 1.00 1.00 MEMB H +ATOM 16707 C215 POPC 73 31.553 2.799 -5.015 1.00 1.00 MEMB C +ATOM 16708 H15R POPC 73 32.176 3.662 -5.264 1.00 1.00 MEMB H +ATOM 16709 H15S POPC 73 32.565 2.341 -4.999 1.00 1.00 MEMB H +ATOM 16710 C216 POPC 73 30.695 2.836 -3.209 1.00 1.00 MEMB C +ATOM 16711 H16R POPC 73 30.013 3.551 -2.919 1.00 1.00 MEMB H +ATOM 16712 H16S POPC 73 31.768 3.120 -3.280 1.00 1.00 MEMB H +ATOM 16713 C217 POPC 73 29.747 0.872 -2.300 1.00 1.00 MEMB C +ATOM 16714 H17R POPC 73 29.010 0.283 -2.798 1.00 1.00 MEMB H +ATOM 16715 H17S POPC 73 29.449 1.047 -1.354 1.00 1.00 MEMB H +ATOM 16716 C218 POPC 73 30.341 -0.968 -2.088 1.00 1.00 MEMB C +ATOM 16717 H18R POPC 73 31.029 -1.895 -2.291 1.00 1.00 MEMB H +ATOM 16718 H18S POPC 73 30.087 -1.492 -3.072 1.00 1.00 MEMB H +ATOM 16719 H18T POPC 73 31.389 -0.904 -1.710 1.00 1.00 MEMB H +ATOM 16720 C33 POPC 73 29.523 1.857 -13.889 1.00 1.00 MEMB C +ATOM 16721 H3X POPC 73 29.719 1.165 -13.049 1.00 1.00 MEMB H +ATOM 16722 H3Y POPC 73 28.961 1.344 -14.680 1.00 1.00 MEMB H +ATOM 16723 C34 POPC 73 28.736 3.154 -13.703 1.00 1.00 MEMB C +ATOM 16724 H4X POPC 73 27.680 2.973 -13.451 1.00 1.00 MEMB H +ATOM 16725 H4Y POPC 73 28.862 3.952 -14.472 1.00 1.00 MEMB H +ATOM 16726 C35 POPC 73 29.256 3.812 -12.554 1.00 1.00 MEMB C +ATOM 16727 H5X POPC 73 28.720 4.784 -12.314 1.00 1.00 MEMB H +ATOM 16728 H5Y POPC 73 30.347 4.007 -12.767 1.00 1.00 MEMB H +ATOM 16729 C36 POPC 73 29.309 2.790 -11.466 1.00 1.00 MEMB C +ATOM 16730 H6X POPC 73 29.339 3.735 -11.008 1.00 1.00 MEMB H +ATOM 16731 H6Y POPC 73 30.285 2.251 -11.450 1.00 1.00 MEMB H +ATOM 16732 C37 POPC 73 28.166 2.109 -10.725 1.00 1.00 MEMB C +ATOM 16733 H7X POPC 73 28.574 1.316 -10.051 1.00 1.00 MEMB H +ATOM 16734 H7Y POPC 73 27.604 1.595 -11.517 1.00 1.00 MEMB H +ATOM 16735 C38 POPC 73 27.254 2.996 -9.844 1.00 1.00 MEMB C +ATOM 16736 H8X POPC 73 26.738 3.683 -10.547 1.00 1.00 MEMB H +ATOM 16737 H8Y POPC 73 27.751 3.654 -9.099 1.00 1.00 MEMB H +ATOM 16738 C39 POPC 73 26.262 2.096 -9.082 1.00 1.00 MEMB C +ATOM 16739 H9X POPC 73 26.298 1.104 -9.589 1.00 1.00 MEMB H +ATOM 16740 H9Y POPC 73 25.239 2.505 -9.199 1.00 1.00 MEMB H +ATOM 16741 C310 POPC 73 26.539 1.871 -7.573 1.00 1.00 MEMB C +ATOM 16742 H10X POPC 73 26.465 2.833 -7.022 1.00 1.00 MEMB H +ATOM 16743 H10Y POPC 73 27.578 1.495 -7.477 1.00 1.00 MEMB H +ATOM 16744 C311 POPC 73 25.578 0.832 -6.949 1.00 1.00 MEMB C +ATOM 16745 H11X POPC 73 25.647 -0.087 -7.579 1.00 1.00 MEMB H +ATOM 16746 H11Y POPC 73 24.535 1.204 -7.041 1.00 1.00 MEMB H +ATOM 16747 C312 POPC 73 25.817 0.400 -5.477 1.00 1.00 MEMB C +ATOM 16748 H12X POPC 73 26.783 -0.148 -5.398 1.00 1.00 MEMB H +ATOM 16749 H12Y POPC 73 25.003 -0.319 -5.218 1.00 1.00 MEMB H +ATOM 16750 C313 POPC 73 25.789 1.486 -4.382 1.00 1.00 MEMB C +ATOM 16751 H13X POPC 73 24.915 2.154 -4.506 1.00 1.00 MEMB H +ATOM 16752 H13Y POPC 73 26.675 2.136 -4.479 1.00 1.00 MEMB H +ATOM 16753 C314 POPC 73 25.783 0.856 -2.977 1.00 1.00 MEMB C +ATOM 16754 H14X POPC 73 26.511 0.013 -2.936 1.00 1.00 MEMB H +ATOM 16755 H14Y POPC 73 24.780 0.420 -2.773 1.00 1.00 MEMB H +ATOM 16756 C315 POPC 73 26.203 1.775 -1.829 1.00 1.00 MEMB C +ATOM 16757 H15X POPC 73 25.544 2.668 -1.746 1.00 1.00 MEMB H +ATOM 16758 H15Y POPC 73 27.247 2.132 -1.986 1.00 1.00 MEMB H +ATOM 16759 C316 POPC 73 26.168 0.987 -0.533 1.00 1.00 MEMB C +ATOM 16760 H16X POPC 73 26.881 0.138 -0.538 1.00 1.00 MEMB H +ATOM 16761 H16Y POPC 73 25.139 0.584 -0.389 1.00 1.00 MEMB H +ATOM 16762 H16Z POPC 73 26.455 1.643 0.309 1.00 1.00 MEMB H +ATOM 16763 N POPC 74 -2.859 25.456 -20.213 1.00 1.00 MEMB N +ATOM 16764 C12 POPC 74 -3.096 25.438 -18.705 1.00 1.00 MEMB C +ATOM 16765 H12A POPC 74 -3.094 26.471 -18.352 1.00 1.00 MEMB H +ATOM 16766 H12B POPC 74 -2.250 24.952 -18.255 1.00 1.00 MEMB H +ATOM 16767 C13 POPC 74 -1.408 25.770 -20.392 1.00 1.00 MEMB C +ATOM 16768 H13A POPC 74 -1.168 26.762 -20.021 1.00 1.00 MEMB H +ATOM 16769 H13B POPC 74 -0.793 25.058 -19.860 1.00 1.00 MEMB H +ATOM 16770 H13C POPC 74 -1.088 25.739 -21.424 1.00 1.00 MEMB H +ATOM 16771 C14 POPC 74 -3.166 24.147 -20.865 1.00 1.00 MEMB C +ATOM 16772 H14A POPC 74 -2.737 23.317 -20.332 1.00 1.00 MEMB H +ATOM 16773 H14B POPC 74 -4.246 24.025 -20.939 1.00 1.00 MEMB H +ATOM 16774 H14C POPC 74 -2.759 24.114 -21.877 1.00 1.00 MEMB H +ATOM 16775 C15 POPC 74 -3.719 26.530 -20.817 1.00 1.00 MEMB C +ATOM 16776 H15A POPC 74 -3.600 26.635 -21.879 1.00 1.00 MEMB H +ATOM 16777 H15B POPC 74 -3.529 27.494 -20.355 1.00 1.00 MEMB H +ATOM 16778 H15C POPC 74 -4.774 26.340 -20.611 1.00 1.00 MEMB H +ATOM 16779 C11 POPC 74 -4.342 24.742 -18.126 1.00 1.00 MEMB C +ATOM 16780 H11A POPC 74 -4.330 24.797 -17.007 1.00 1.00 MEMB H +ATOM 16781 H11B POPC 74 -4.337 23.674 -18.402 1.00 1.00 MEMB H +ATOM 16782 P POPC 74 -6.151 26.582 -18.045 1.00 1.00 MEMB P +ATOM 16783 O13 POPC 74 -7.596 26.568 -18.349 1.00 1.00 MEMB O +ATOM 16784 O14 POPC 74 -5.347 27.732 -18.520 1.00 1.00 MEMB O +ATOM 16785 O12 POPC 74 -5.522 25.279 -18.660 1.00 1.00 MEMB O +ATOM 16786 O11 POPC 74 -5.913 26.531 -16.492 1.00 1.00 MEMB O +ATOM 16787 C1 POPC 74 -6.579 25.627 -15.625 1.00 1.00 MEMB C +ATOM 16788 HA POPC 74 -5.819 25.218 -14.926 1.00 1.00 MEMB H +ATOM 16789 HB POPC 74 -7.033 24.784 -16.186 1.00 1.00 MEMB H +ATOM 16790 C2 POPC 74 -7.679 26.282 -14.748 1.00 1.00 MEMB C +ATOM 16791 HS POPC 74 -8.488 26.651 -15.427 1.00 1.00 MEMB H +ATOM 16792 O21 POPC 74 -7.100 27.364 -14.006 1.00 1.00 MEMB O +ATOM 16793 C21 POPC 74 -8.029 28.091 -13.431 1.00 1.00 MEMB C +ATOM 16794 O22 POPC 74 -9.236 27.908 -13.532 1.00 1.00 MEMB O +ATOM 16795 C22 POPC 74 -7.359 29.187 -12.641 1.00 1.00 MEMB C +ATOM 16796 H2R POPC 74 -6.663 29.753 -13.295 1.00 1.00 MEMB H +ATOM 16797 H2S POPC 74 -6.741 28.757 -11.840 1.00 1.00 MEMB H +ATOM 16798 C3 POPC 74 -8.270 25.240 -13.765 1.00 1.00 MEMB C +ATOM 16799 HX POPC 74 -8.717 24.418 -14.354 1.00 1.00 MEMB H +ATOM 16800 HY POPC 74 -9.108 25.664 -13.168 1.00 1.00 MEMB H +ATOM 16801 O31 POPC 74 -7.221 24.688 -12.957 1.00 1.00 MEMB O +ATOM 16802 C31 POPC 74 -7.206 25.069 -11.695 1.00 1.00 MEMB C +ATOM 16803 O32 POPC 74 -7.966 25.861 -11.169 1.00 1.00 MEMB O +ATOM 16804 C32 POPC 74 -6.198 24.205 -10.966 1.00 1.00 MEMB C +ATOM 16805 H2X POPC 74 -5.498 23.777 -11.718 1.00 1.00 MEMB H +ATOM 16806 H2Y POPC 74 -6.765 23.368 -10.513 1.00 1.00 MEMB H +ATOM 16807 C23 POPC 74 -8.468 30.103 -12.142 1.00 1.00 MEMB C +ATOM 16808 H3R POPC 74 -9.223 30.460 -12.874 1.00 1.00 MEMB H +ATOM 16809 H3S POPC 74 -7.966 30.945 -11.670 1.00 1.00 MEMB H +ATOM 16810 C24 POPC 74 -9.172 29.725 -10.925 1.00 1.00 MEMB C +ATOM 16811 H4R POPC 74 -9.835 28.855 -11.102 1.00 1.00 MEMB H +ATOM 16812 H4S POPC 74 -9.777 30.629 -10.673 1.00 1.00 MEMB H +ATOM 16813 C25 POPC 74 -8.137 29.535 -9.854 1.00 1.00 MEMB C +ATOM 16814 H5R POPC 74 -7.350 30.327 -9.837 1.00 1.00 MEMB H +ATOM 16815 H5S POPC 74 -7.621 28.563 -9.999 1.00 1.00 MEMB H +ATOM 16816 C26 POPC 74 -8.921 29.461 -8.610 1.00 1.00 MEMB C +ATOM 16817 H6R POPC 74 -9.928 29.117 -8.881 1.00 1.00 MEMB H +ATOM 16818 H6S POPC 74 -9.218 30.366 -8.103 1.00 1.00 MEMB H +ATOM 16819 C27 POPC 74 -8.270 28.568 -7.645 1.00 1.00 MEMB C +ATOM 16820 H7R POPC 74 -7.384 29.037 -7.148 1.00 1.00 MEMB H +ATOM 16821 H7S POPC 74 -8.118 27.578 -8.121 1.00 1.00 MEMB H +ATOM 16822 C28 POPC 74 -9.277 28.395 -6.650 1.00 1.00 MEMB C +ATOM 16823 H8R POPC 74 -10.243 28.085 -7.152 1.00 1.00 MEMB H +ATOM 16824 H8S POPC 74 -9.363 29.386 -6.159 1.00 1.00 MEMB H +ATOM 16825 C29 POPC 74 -8.888 27.341 -5.742 1.00 1.00 MEMB C +ATOM 16826 H91 POPC 74 -9.579 26.520 -5.819 1.00 1.00 MEMB H +ATOM 16827 C210 POPC 74 -8.420 27.598 -4.532 1.00 1.00 MEMB C +ATOM 16828 H101 POPC 74 -8.565 26.602 -4.089 1.00 1.00 MEMB H +ATOM 16829 C211 POPC 74 -8.342 28.920 -3.607 1.00 1.00 MEMB C +ATOM 16830 H11R POPC 74 -8.636 28.979 -2.555 1.00 1.00 MEMB H +ATOM 16831 H11S POPC 74 -9.063 29.729 -3.589 1.00 1.00 MEMB H +ATOM 16832 C212 POPC 74 -7.157 29.709 -3.788 1.00 1.00 MEMB C +ATOM 16833 H12R POPC 74 -7.272 30.677 -3.230 1.00 1.00 MEMB H +ATOM 16834 H12S POPC 74 -7.235 29.896 -4.881 1.00 1.00 MEMB H +ATOM 16835 C213 POPC 74 -6.225 28.690 -3.215 1.00 1.00 MEMB C +ATOM 16836 H13R POPC 74 -5.344 28.846 -3.797 1.00 1.00 MEMB H +ATOM 16837 H13S POPC 74 -6.396 27.630 -3.475 1.00 1.00 MEMB H +ATOM 16838 C214 POPC 74 -6.185 28.666 -1.675 1.00 1.00 MEMB C +ATOM 16839 H14R POPC 74 -5.451 27.870 -1.493 1.00 1.00 MEMB H +ATOM 16840 H14S POPC 74 -7.095 28.398 -1.127 1.00 1.00 MEMB H +ATOM 16841 C215 POPC 74 -5.703 29.981 -1.126 1.00 1.00 MEMB C +ATOM 16842 H15R POPC 74 -6.282 30.889 -1.373 1.00 1.00 MEMB H +ATOM 16843 H15S POPC 74 -4.921 29.891 -1.850 1.00 1.00 MEMB H +ATOM 16844 C216 POPC 74 -4.988 29.993 0.212 1.00 1.00 MEMB C +ATOM 16845 H16R POPC 74 -4.173 30.754 0.264 1.00 1.00 MEMB H +ATOM 16846 H16S POPC 74 -4.552 29.008 0.374 1.00 1.00 MEMB H +ATOM 16847 C217 POPC 74 -5.910 30.071 1.390 1.00 1.00 MEMB C +ATOM 16848 H17R POPC 74 -6.513 29.132 1.358 1.00 1.00 MEMB H +ATOM 16849 H17S POPC 74 -6.565 30.952 1.226 1.00 1.00 MEMB H +ATOM 16850 C218 POPC 74 -5.131 30.138 2.701 1.00 1.00 MEMB C +ATOM 16851 H18R POPC 74 -5.808 30.475 3.510 1.00 1.00 MEMB H +ATOM 16852 H18S POPC 74 -4.270 30.840 2.623 1.00 1.00 MEMB H +ATOM 16853 H18T POPC 74 -4.715 29.144 2.973 1.00 1.00 MEMB H +ATOM 16854 C33 POPC 74 -5.387 24.990 -9.915 1.00 1.00 MEMB C +ATOM 16855 H3X POPC 74 -4.930 25.888 -10.391 1.00 1.00 MEMB H +ATOM 16856 H3Y POPC 74 -4.559 24.310 -9.612 1.00 1.00 MEMB H +ATOM 16857 C34 POPC 74 -6.174 25.502 -8.690 1.00 1.00 MEMB C +ATOM 16858 H4X POPC 74 -7.022 26.126 -9.022 1.00 1.00 MEMB H +ATOM 16859 H4Y POPC 74 -5.508 26.159 -8.083 1.00 1.00 MEMB H +ATOM 16860 C35 POPC 74 -6.683 24.453 -7.715 1.00 1.00 MEMB C +ATOM 16861 H5X POPC 74 -7.192 23.608 -8.234 1.00 1.00 MEMB H +ATOM 16862 H5Y POPC 74 -7.438 24.897 -7.024 1.00 1.00 MEMB H +ATOM 16863 C36 POPC 74 -5.489 23.982 -6.901 1.00 1.00 MEMB C +ATOM 16864 H6X POPC 74 -4.809 24.763 -6.518 1.00 1.00 MEMB H +ATOM 16865 H6Y POPC 74 -4.912 23.317 -7.597 1.00 1.00 MEMB H +ATOM 16866 C37 POPC 74 -5.937 23.158 -5.738 1.00 1.00 MEMB C +ATOM 16867 H7X POPC 74 -5.176 22.342 -5.783 1.00 1.00 MEMB H +ATOM 16868 H7Y POPC 74 -6.957 22.807 -5.964 1.00 1.00 MEMB H +ATOM 16869 C38 POPC 74 -6.007 23.624 -4.267 1.00 1.00 MEMB C +ATOM 16870 H8X POPC 74 -6.179 24.703 -4.219 1.00 1.00 MEMB H +ATOM 16871 H8Y POPC 74 -4.952 23.487 -3.957 1.00 1.00 MEMB H +ATOM 16872 C39 POPC 74 -7.116 22.933 -3.359 1.00 1.00 MEMB C +ATOM 16873 H9X POPC 74 -7.033 21.868 -3.109 1.00 1.00 MEMB H +ATOM 16874 H9Y POPC 74 -8.073 22.852 -3.896 1.00 1.00 MEMB H +ATOM 16875 C310 POPC 74 -7.331 23.486 -1.968 1.00 1.00 MEMB C +ATOM 16876 H10X POPC 74 -7.932 22.776 -1.344 1.00 1.00 MEMB H +ATOM 16877 H10Y POPC 74 -7.881 24.426 -2.114 1.00 1.00 MEMB H +ATOM 16878 C311 POPC 74 -6.082 23.781 -1.190 1.00 1.00 MEMB C +ATOM 16879 H11X POPC 74 -5.263 24.154 -1.847 1.00 1.00 MEMB H +ATOM 16880 H11Y POPC 74 -5.721 22.839 -0.728 1.00 1.00 MEMB H +ATOM 16881 C312 POPC 74 -6.434 24.806 -0.121 1.00 1.00 MEMB C +ATOM 16882 H12X POPC 74 -7.483 24.759 0.222 1.00 1.00 MEMB H +ATOM 16883 H12Y POPC 74 -6.169 25.819 -0.486 1.00 1.00 MEMB H +ATOM 16884 C313 POPC 74 -5.519 24.634 1.000 1.00 1.00 MEMB C +ATOM 16885 H13X POPC 74 -5.857 23.749 1.573 1.00 1.00 MEMB H +ATOM 16886 H13Y POPC 74 -5.707 25.324 1.840 1.00 1.00 MEMB H +ATOM 16887 C314 POPC 74 -4.119 24.683 0.255 1.00 1.00 MEMB C +ATOM 16888 H14X POPC 74 -3.105 24.452 0.530 1.00 1.00 MEMB H +ATOM 16889 H14Y POPC 74 -3.805 24.221 1.194 1.00 1.00 MEMB H +ATOM 16890 C315 POPC 74 -3.469 25.875 -0.723 1.00 1.00 MEMB C +ATOM 16891 H15X POPC 74 -3.702 26.723 -0.124 1.00 1.00 MEMB H +ATOM 16892 H15Y POPC 74 -4.166 26.575 -1.149 1.00 1.00 MEMB H +ATOM 16893 C316 POPC 74 -1.858 26.024 -1.173 1.00 1.00 MEMB C +ATOM 16894 H16X POPC 74 -1.522 25.797 -2.183 1.00 1.00 MEMB H +ATOM 16895 H16Y POPC 74 -1.186 25.446 -0.494 1.00 1.00 MEMB H +ATOM 16896 H16Z POPC 74 -1.255 26.930 -0.960 1.00 1.00 MEMB H +ATOM 16897 N POPC 75 24.583 -13.327 -18.286 1.00 1.00 MEMB N +ATOM 16898 C12 POPC 75 24.666 -14.576 -19.167 1.00 1.00 MEMB C +ATOM 16899 H12A POPC 75 25.567 -15.106 -18.889 1.00 1.00 MEMB H +ATOM 16900 H12B POPC 75 24.783 -14.293 -20.210 1.00 1.00 MEMB H +ATOM 16901 C13 POPC 75 24.366 -13.773 -16.879 1.00 1.00 MEMB C +ATOM 16902 H13A POPC 75 23.356 -14.166 -16.768 1.00 1.00 MEMB H +ATOM 16903 H13B POPC 75 25.064 -14.563 -16.626 1.00 1.00 MEMB H +ATOM 16904 H13C POPC 75 24.492 -12.961 -16.177 1.00 1.00 MEMB H +ATOM 16905 C14 POPC 75 25.818 -12.507 -18.396 1.00 1.00 MEMB C +ATOM 16906 H14A POPC 75 26.740 -13.058 -18.257 1.00 1.00 MEMB H +ATOM 16907 H14B POPC 75 25.865 -12.016 -19.362 1.00 1.00 MEMB H +ATOM 16908 H14C POPC 75 25.855 -11.714 -17.649 1.00 1.00 MEMB H +ATOM 16909 C15 POPC 75 23.457 -12.408 -18.678 1.00 1.00 MEMB C +ATOM 16910 H15A POPC 75 22.487 -12.848 -18.470 1.00 1.00 MEMB H +ATOM 16911 H15B POPC 75 23.482 -12.159 -19.732 1.00 1.00 MEMB H +ATOM 16912 H15C POPC 75 23.537 -11.480 -18.119 1.00 1.00 MEMB H +ATOM 16913 C11 POPC 75 23.493 -15.582 -19.107 1.00 1.00 MEMB C +ATOM 16914 H11A POPC 75 23.303 -15.937 -18.065 1.00 1.00 MEMB H +ATOM 16915 H11B POPC 75 23.767 -16.494 -19.694 1.00 1.00 MEMB H +ATOM 16916 P POPC 75 20.992 -15.752 -19.803 1.00 1.00 MEMB P +ATOM 16917 O13 POPC 75 21.315 -17.123 -20.232 1.00 1.00 MEMB O +ATOM 16918 O14 POPC 75 19.972 -14.950 -20.522 1.00 1.00 MEMB O +ATOM 16919 O12 POPC 75 22.350 -14.935 -19.664 1.00 1.00 MEMB O +ATOM 16920 O11 POPC 75 20.547 -15.776 -18.284 1.00 1.00 MEMB O +ATOM 16921 C1 POPC 75 20.159 -14.542 -17.670 1.00 1.00 MEMB C +ATOM 16922 HA POPC 75 19.260 -14.129 -18.180 1.00 1.00 MEMB H +ATOM 16923 HB POPC 75 20.978 -13.797 -17.773 1.00 1.00 MEMB H +ATOM 16924 C2 POPC 75 19.858 -14.695 -16.146 1.00 1.00 MEMB C +ATOM 16925 HS POPC 75 20.018 -13.703 -15.653 1.00 1.00 MEMB H +ATOM 16926 O21 POPC 75 20.701 -15.742 -15.620 1.00 1.00 MEMB O +ATOM 16927 C21 POPC 75 21.411 -15.568 -14.539 1.00 1.00 MEMB C +ATOM 16928 O22 POPC 75 21.429 -14.577 -13.825 1.00 1.00 MEMB O +ATOM 16929 C22 POPC 75 22.296 -16.801 -14.365 1.00 1.00 MEMB C +ATOM 16930 H2R POPC 75 22.995 -16.866 -15.222 1.00 1.00 MEMB H +ATOM 16931 H2S POPC 75 21.643 -17.703 -14.424 1.00 1.00 MEMB H +ATOM 16932 C3 POPC 75 18.363 -15.075 -15.920 1.00 1.00 MEMB C +ATOM 16933 HX POPC 75 18.195 -16.101 -16.322 1.00 1.00 MEMB H +ATOM 16934 HY POPC 75 17.703 -14.386 -16.493 1.00 1.00 MEMB H +ATOM 16935 O31 POPC 75 18.047 -14.926 -14.530 1.00 1.00 MEMB O +ATOM 16936 C31 POPC 75 17.876 -16.022 -13.813 1.00 1.00 MEMB C +ATOM 16937 O32 POPC 75 17.708 -17.153 -14.224 1.00 1.00 MEMB O +ATOM 16938 C32 POPC 75 17.883 -15.595 -12.334 1.00 1.00 MEMB C +ATOM 16939 H2X POPC 75 16.844 -15.577 -12.089 1.00 1.00 MEMB H +ATOM 16940 H2Y POPC 75 18.215 -14.553 -12.195 1.00 1.00 MEMB H +ATOM 16941 C23 POPC 75 23.097 -16.756 -13.041 1.00 1.00 MEMB C +ATOM 16942 H3R POPC 75 22.747 -15.961 -12.349 1.00 1.00 MEMB H +ATOM 16943 H3S POPC 75 24.178 -16.618 -13.257 1.00 1.00 MEMB H +ATOM 16944 C24 POPC 75 22.904 -18.053 -12.305 1.00 1.00 MEMB C +ATOM 16945 H4R POPC 75 23.358 -18.835 -12.962 1.00 1.00 MEMB H +ATOM 16946 H4S POPC 75 21.807 -18.259 -12.232 1.00 1.00 MEMB H +ATOM 16947 C25 POPC 75 23.477 -18.208 -10.887 1.00 1.00 MEMB C +ATOM 16948 H5R POPC 75 24.547 -17.962 -10.788 1.00 1.00 MEMB H +ATOM 16949 H5S POPC 75 23.482 -19.308 -10.817 1.00 1.00 MEMB H +ATOM 16950 C26 POPC 75 22.615 -17.590 -9.757 1.00 1.00 MEMB C +ATOM 16951 H6R POPC 75 22.620 -18.204 -8.828 1.00 1.00 MEMB H +ATOM 16952 H6S POPC 75 21.549 -17.533 -10.071 1.00 1.00 MEMB H +ATOM 16953 C27 POPC 75 23.109 -16.194 -9.374 1.00 1.00 MEMB C +ATOM 16954 H7R POPC 75 23.320 -15.676 -10.334 1.00 1.00 MEMB H +ATOM 16955 H7S POPC 75 24.068 -16.288 -8.818 1.00 1.00 MEMB H +ATOM 16956 C28 POPC 75 22.099 -15.377 -8.551 1.00 1.00 MEMB C +ATOM 16957 H8R POPC 75 21.946 -15.868 -7.563 1.00 1.00 MEMB H +ATOM 16958 H8S POPC 75 21.124 -15.372 -9.081 1.00 1.00 MEMB H +ATOM 16959 C29 POPC 75 22.592 -13.956 -8.474 1.00 1.00 MEMB C +ATOM 16960 H91 POPC 75 22.705 -13.478 -9.458 1.00 1.00 MEMB H +ATOM 16961 C210 POPC 75 22.772 -13.195 -7.387 1.00 1.00 MEMB C +ATOM 16962 H101 POPC 75 23.143 -12.169 -7.536 1.00 1.00 MEMB H +ATOM 16963 C211 POPC 75 22.506 -13.603 -5.962 1.00 1.00 MEMB C +ATOM 16964 H11R POPC 75 23.238 -14.359 -5.596 1.00 1.00 MEMB H +ATOM 16965 H11S POPC 75 21.488 -14.040 -5.889 1.00 1.00 MEMB H +ATOM 16966 C212 POPC 75 22.535 -12.394 -5.022 1.00 1.00 MEMB C +ATOM 16967 H12R POPC 75 22.039 -11.514 -5.490 1.00 1.00 MEMB H +ATOM 16968 H12S POPC 75 23.604 -12.144 -4.823 1.00 1.00 MEMB H +ATOM 16969 C213 POPC 75 21.830 -12.633 -3.680 1.00 1.00 MEMB C +ATOM 16970 H13R POPC 75 22.174 -13.604 -3.268 1.00 1.00 MEMB H +ATOM 16971 H13S POPC 75 20.731 -12.708 -3.820 1.00 1.00 MEMB H +ATOM 16972 C214 POPC 75 22.171 -11.487 -2.726 1.00 1.00 MEMB C +ATOM 16973 H14R POPC 75 21.469 -10.638 -2.865 1.00 1.00 MEMB H +ATOM 16974 H14S POPC 75 23.156 -11.102 -3.065 1.00 1.00 MEMB H +ATOM 16975 C215 POPC 75 22.262 -11.874 -1.238 1.00 1.00 MEMB C +ATOM 16976 H15R POPC 75 21.267 -12.158 -0.850 1.00 1.00 MEMB H +ATOM 16977 H15S POPC 75 22.517 -10.970 -0.647 1.00 1.00 MEMB H +ATOM 16978 C216 POPC 75 23.262 -13.003 -0.937 1.00 1.00 MEMB C +ATOM 16979 H16R POPC 75 24.227 -12.899 -1.472 1.00 1.00 MEMB H +ATOM 16980 H16S POPC 75 22.896 -13.950 -1.384 1.00 1.00 MEMB H +ATOM 16981 C217 POPC 75 23.400 -13.293 0.574 1.00 1.00 MEMB C +ATOM 16982 H17R POPC 75 24.177 -14.092 0.623 1.00 1.00 MEMB H +ATOM 16983 H17S POPC 75 22.463 -13.745 0.923 1.00 1.00 MEMB H +ATOM 16984 C218 POPC 75 23.631 -12.164 1.599 1.00 1.00 MEMB C +ATOM 16985 H18R POPC 75 24.047 -12.451 2.591 1.00 1.00 MEMB H +ATOM 16986 H18S POPC 75 23.245 -11.143 1.446 1.00 1.00 MEMB H +ATOM 16987 H18T POPC 75 24.551 -11.833 1.311 1.00 1.00 MEMB H +ATOM 16988 C33 POPC 75 18.291 -16.617 -11.254 1.00 1.00 MEMB C +ATOM 16989 H3X POPC 75 19.387 -16.734 -11.246 1.00 1.00 MEMB H +ATOM 16990 H3Y POPC 75 17.797 -17.591 -11.498 1.00 1.00 MEMB H +ATOM 16991 C34 POPC 75 17.798 -16.203 -9.856 1.00 1.00 MEMB C +ATOM 16992 H4X POPC 75 16.745 -16.503 -9.771 1.00 1.00 MEMB H +ATOM 16993 H4Y POPC 75 17.889 -15.103 -9.704 1.00 1.00 MEMB H +ATOM 16994 C35 POPC 75 18.472 -16.907 -8.684 1.00 1.00 MEMB C +ATOM 16995 H5X POPC 75 19.417 -16.359 -8.503 1.00 1.00 MEMB H +ATOM 16996 H5Y POPC 75 18.678 -17.961 -8.959 1.00 1.00 MEMB H +ATOM 16997 C36 POPC 75 17.647 -16.859 -7.392 1.00 1.00 MEMB C +ATOM 16998 H6X POPC 75 16.732 -17.488 -7.453 1.00 1.00 MEMB H +ATOM 16999 H6Y POPC 75 17.328 -15.830 -7.235 1.00 1.00 MEMB H +ATOM 17000 C37 POPC 75 18.455 -17.090 -6.119 1.00 1.00 MEMB C +ATOM 17001 H7X POPC 75 19.151 -17.936 -6.282 1.00 1.00 MEMB H +ATOM 17002 H7Y POPC 75 17.743 -17.356 -5.303 1.00 1.00 MEMB H +ATOM 17003 C38 POPC 75 19.204 -15.825 -5.652 1.00 1.00 MEMB C +ATOM 17004 H8X POPC 75 18.500 -14.966 -5.598 1.00 1.00 MEMB H +ATOM 17005 H8Y POPC 75 20.008 -15.540 -6.363 1.00 1.00 MEMB H +ATOM 17006 C39 POPC 75 19.810 -16.040 -4.273 1.00 1.00 MEMB C +ATOM 17007 H9X POPC 75 19.028 -16.476 -3.611 1.00 1.00 MEMB H +ATOM 17008 H9Y POPC 75 20.125 -15.075 -3.815 1.00 1.00 MEMB H +ATOM 17009 C310 POPC 75 21.041 -16.935 -4.377 1.00 1.00 MEMB C +ATOM 17010 H10X POPC 75 21.766 -16.506 -5.101 1.00 1.00 MEMB H +ATOM 17011 H10Y POPC 75 20.755 -17.953 -4.729 1.00 1.00 MEMB H +ATOM 17012 C311 POPC 75 21.752 -17.042 -3.057 1.00 1.00 MEMB C +ATOM 17013 H11X POPC 75 22.069 -16.059 -2.647 1.00 1.00 MEMB H +ATOM 17014 H11Y POPC 75 22.699 -17.621 -3.223 1.00 1.00 MEMB H +ATOM 17015 C312 POPC 75 20.835 -17.657 -2.003 1.00 1.00 MEMB C +ATOM 17016 H12X POPC 75 20.689 -18.749 -2.263 1.00 1.00 MEMB H +ATOM 17017 H12Y POPC 75 19.866 -17.189 -1.793 1.00 1.00 MEMB H +ATOM 17018 C313 POPC 75 21.530 -17.607 -0.677 1.00 1.00 MEMB C +ATOM 17019 H13X POPC 75 22.430 -17.937 -1.261 1.00 1.00 MEMB H +ATOM 17020 H13Y POPC 75 21.030 -18.342 -0.001 1.00 1.00 MEMB H +ATOM 17021 C314 POPC 75 22.154 -16.474 0.146 1.00 1.00 MEMB C +ATOM 17022 H14X POPC 75 21.236 -15.953 0.458 1.00 1.00 MEMB H +ATOM 17023 H14Y POPC 75 22.839 -15.905 -0.514 1.00 1.00 MEMB H +ATOM 17024 C315 POPC 75 22.987 -16.748 1.445 1.00 1.00 MEMB C +ATOM 17025 H15X POPC 75 22.711 -17.631 2.036 1.00 1.00 MEMB H +ATOM 17026 H15Y POPC 75 22.804 -15.972 2.208 1.00 1.00 MEMB H +ATOM 17027 C316 POPC 75 24.491 -16.909 1.269 1.00 1.00 MEMB C +ATOM 17028 H16X POPC 75 25.020 -16.113 0.740 1.00 1.00 MEMB H +ATOM 17029 H16Y POPC 75 24.785 -17.814 0.732 1.00 1.00 MEMB H +ATOM 17030 H16Z POPC 75 24.886 -17.087 2.277 1.00 1.00 MEMB H +ATOM 17031 N POPC 76 14.021 25.184 -20.500 1.00 1.00 MEMB N +ATOM 17032 C12 POPC 76 13.354 24.075 -19.701 1.00 1.00 MEMB C +ATOM 17033 H12A POPC 76 12.653 23.575 -20.345 1.00 1.00 MEMB H +ATOM 17034 H12B POPC 76 12.808 24.536 -18.888 1.00 1.00 MEMB H +ATOM 17035 C13 POPC 76 14.956 25.946 -19.611 1.00 1.00 MEMB C +ATOM 17036 H13A POPC 76 14.457 26.444 -18.786 1.00 1.00 MEMB H +ATOM 17037 H13B POPC 76 15.640 25.246 -19.125 1.00 1.00 MEMB H +ATOM 17038 H13C POPC 76 15.549 26.681 -20.141 1.00 1.00 MEMB H +ATOM 17039 C14 POPC 76 14.806 24.620 -21.641 1.00 1.00 MEMB C +ATOM 17040 H14A POPC 76 15.353 25.415 -22.141 1.00 1.00 MEMB H +ATOM 17041 H14B POPC 76 15.557 23.933 -21.248 1.00 1.00 MEMB H +ATOM 17042 H14C POPC 76 14.172 24.097 -22.340 1.00 1.00 MEMB H +ATOM 17043 C15 POPC 76 12.973 26.081 -21.066 1.00 1.00 MEMB C +ATOM 17044 H15A POPC 76 13.432 26.859 -21.666 1.00 1.00 MEMB H +ATOM 17045 H15B POPC 76 12.404 26.567 -20.280 1.00 1.00 MEMB H +ATOM 17046 H15C POPC 76 12.282 25.533 -21.688 1.00 1.00 MEMB H +ATOM 17047 C11 POPC 76 14.207 22.951 -19.070 1.00 1.00 MEMB C +ATOM 17048 H11A POPC 76 14.732 22.385 -19.881 1.00 1.00 MEMB H +ATOM 17049 H11B POPC 76 13.483 22.252 -18.576 1.00 1.00 MEMB H +ATOM 17050 P POPC 76 16.040 22.316 -17.467 1.00 1.00 MEMB P +ATOM 17051 O13 POPC 76 16.869 21.772 -18.565 1.00 1.00 MEMB O +ATOM 17052 O14 POPC 76 15.168 21.362 -16.744 1.00 1.00 MEMB O +ATOM 17053 O12 POPC 76 15.126 23.467 -18.094 1.00 1.00 MEMB O +ATOM 17054 O11 POPC 76 16.987 23.059 -16.446 1.00 1.00 MEMB O +ATOM 17055 C1 POPC 76 17.303 24.441 -16.569 1.00 1.00 MEMB C +ATOM 17056 HA POPC 76 16.855 24.913 -17.475 1.00 1.00 MEMB H +ATOM 17057 HB POPC 76 18.404 24.545 -16.648 1.00 1.00 MEMB H +ATOM 17058 C2 POPC 76 16.829 25.255 -15.338 1.00 1.00 MEMB C +ATOM 17059 HS POPC 76 17.107 26.313 -15.535 1.00 1.00 MEMB H +ATOM 17060 O21 POPC 76 17.533 24.780 -14.168 1.00 1.00 MEMB O +ATOM 17061 C21 POPC 76 17.319 25.485 -13.070 1.00 1.00 MEMB C +ATOM 17062 O22 POPC 76 16.711 26.536 -13.003 1.00 1.00 MEMB O +ATOM 17063 C22 POPC 76 18.026 24.824 -11.883 1.00 1.00 MEMB C +ATOM 17064 H2R POPC 76 19.116 24.991 -12.030 1.00 1.00 MEMB H +ATOM 17065 H2S POPC 76 17.823 23.735 -11.869 1.00 1.00 MEMB H +ATOM 17066 C3 POPC 76 15.277 25.159 -15.161 1.00 1.00 MEMB C +ATOM 17067 HX POPC 76 14.804 25.161 -16.173 1.00 1.00 MEMB H +ATOM 17068 HY POPC 76 14.942 26.082 -14.639 1.00 1.00 MEMB H +ATOM 17069 O31 POPC 76 14.904 23.977 -14.416 1.00 1.00 MEMB O +ATOM 17070 C31 POPC 76 13.600 23.836 -14.252 1.00 1.00 MEMB C +ATOM 17071 O32 POPC 76 12.760 24.658 -14.583 1.00 1.00 MEMB O +ATOM 17072 C32 POPC 76 13.246 22.492 -13.585 1.00 1.00 MEMB C +ATOM 17073 H2X POPC 76 12.767 21.853 -14.353 1.00 1.00 MEMB H +ATOM 17074 H2Y POPC 76 12.500 22.703 -12.791 1.00 1.00 MEMB H +ATOM 17075 C23 POPC 76 17.656 25.485 -10.537 1.00 1.00 MEMB C +ATOM 17076 H3R POPC 76 17.690 26.594 -10.632 1.00 1.00 MEMB H +ATOM 17077 H3S POPC 76 18.465 25.202 -9.821 1.00 1.00 MEMB H +ATOM 17078 C24 POPC 76 16.347 25.009 -9.877 1.00 1.00 MEMB C +ATOM 17079 H4R POPC 76 16.426 25.324 -8.812 1.00 1.00 MEMB H +ATOM 17080 H4S POPC 76 16.280 23.899 -9.887 1.00 1.00 MEMB H +ATOM 17081 C25 POPC 76 15.044 25.610 -10.434 1.00 1.00 MEMB C +ATOM 17082 H5R POPC 76 14.839 25.201 -11.448 1.00 1.00 MEMB H +ATOM 17083 H5S POPC 76 15.159 26.713 -10.534 1.00 1.00 MEMB H +ATOM 17084 C26 POPC 76 13.818 25.326 -9.551 1.00 1.00 MEMB C +ATOM 17085 H6R POPC 76 12.991 25.997 -9.880 1.00 1.00 MEMB H +ATOM 17086 H6S POPC 76 14.024 25.558 -8.483 1.00 1.00 MEMB H +ATOM 17087 C27 POPC 76 13.301 23.890 -9.691 1.00 1.00 MEMB C +ATOM 17088 H7R POPC 76 14.120 23.154 -9.569 1.00 1.00 MEMB H +ATOM 17089 H7S POPC 76 12.913 23.781 -10.731 1.00 1.00 MEMB H +ATOM 17090 C28 POPC 76 12.190 23.606 -8.672 1.00 1.00 MEMB C +ATOM 17091 H8R POPC 76 11.424 24.402 -8.820 1.00 1.00 MEMB H +ATOM 17092 H8S POPC 76 12.571 23.687 -7.634 1.00 1.00 MEMB H +ATOM 17093 C29 POPC 76 11.547 22.283 -8.939 1.00 1.00 MEMB C +ATOM 17094 H91 POPC 76 11.078 22.300 -9.930 1.00 1.00 MEMB H +ATOM 17095 C210 POPC 76 11.445 21.164 -8.184 1.00 1.00 MEMB C +ATOM 17096 H101 POPC 76 10.846 20.328 -8.573 1.00 1.00 MEMB H +ATOM 17097 C211 POPC 76 11.964 20.889 -6.802 1.00 1.00 MEMB C +ATOM 17098 H11R POPC 76 12.717 21.645 -6.494 1.00 1.00 MEMB H +ATOM 17099 H11S POPC 76 12.464 19.892 -6.795 1.00 1.00 MEMB H +ATOM 17100 C212 POPC 76 10.839 20.848 -5.751 1.00 1.00 MEMB C +ATOM 17101 H12R POPC 76 10.269 19.898 -5.897 1.00 1.00 MEMB H +ATOM 17102 H12S POPC 76 10.116 21.678 -5.905 1.00 1.00 MEMB H +ATOM 17103 C213 POPC 76 11.408 20.870 -4.318 1.00 1.00 MEMB C +ATOM 17104 H13R POPC 76 12.425 20.421 -4.340 1.00 1.00 MEMB H +ATOM 17105 H13S POPC 76 10.776 20.214 -3.678 1.00 1.00 MEMB H +ATOM 17106 C214 POPC 76 11.479 22.248 -3.627 1.00 1.00 MEMB C +ATOM 17107 H14R POPC 76 10.441 22.519 -3.321 1.00 1.00 MEMB H +ATOM 17108 H14S POPC 76 11.847 23.050 -4.301 1.00 1.00 MEMB H +ATOM 17109 C215 POPC 76 12.346 22.230 -2.353 1.00 1.00 MEMB C +ATOM 17110 H15R POPC 76 12.109 21.300 -1.790 1.00 1.00 MEMB H +ATOM 17111 H15S POPC 76 12.059 23.099 -1.719 1.00 1.00 MEMB H +ATOM 17112 C216 POPC 76 13.866 22.322 -2.582 1.00 1.00 MEMB C +ATOM 17113 H16R POPC 76 14.106 23.274 -3.108 1.00 1.00 MEMB H +ATOM 17114 H16S POPC 76 14.202 21.486 -3.233 1.00 1.00 MEMB H +ATOM 17115 C217 POPC 76 14.662 22.299 -1.264 1.00 1.00 MEMB C +ATOM 17116 H17R POPC 76 14.295 23.120 -0.607 1.00 1.00 MEMB H +ATOM 17117 H17S POPC 76 15.734 22.514 -1.485 1.00 1.00 MEMB H +ATOM 17118 C218 POPC 76 14.626 20.961 -0.521 1.00 1.00 MEMB C +ATOM 17119 H18R POPC 76 13.614 20.705 -0.142 1.00 1.00 MEMB H +ATOM 17120 H18S POPC 76 15.320 20.992 0.346 1.00 1.00 MEMB H +ATOM 17121 H18T POPC 76 14.954 20.154 -1.212 1.00 1.00 MEMB H +ATOM 17122 C33 POPC 76 14.425 21.701 -12.968 1.00 1.00 MEMB C +ATOM 17123 H3X POPC 76 14.957 22.383 -12.270 1.00 1.00 MEMB H +ATOM 17124 H3Y POPC 76 15.134 21.411 -13.779 1.00 1.00 MEMB H +ATOM 17125 C34 POPC 76 13.923 20.458 -12.203 1.00 1.00 MEMB C +ATOM 17126 H4X POPC 76 13.542 19.708 -12.934 1.00 1.00 MEMB H +ATOM 17127 H4Y POPC 76 13.066 20.780 -11.572 1.00 1.00 MEMB H +ATOM 17128 C35 POPC 76 14.969 19.786 -11.288 1.00 1.00 MEMB C +ATOM 17129 H5X POPC 76 15.751 19.402 -11.966 1.00 1.00 MEMB H +ATOM 17130 H5Y POPC 76 14.516 18.909 -10.777 1.00 1.00 MEMB H +ATOM 17131 C36 POPC 76 15.582 20.750 -10.250 1.00 1.00 MEMB C +ATOM 17132 H6X POPC 76 14.744 21.236 -9.710 1.00 1.00 MEMB H +ATOM 17133 H6Y POPC 76 16.168 21.517 -10.805 1.00 1.00 MEMB H +ATOM 17134 C37 POPC 76 16.500 20.142 -9.175 1.00 1.00 MEMB C +ATOM 17135 H7X POPC 76 17.238 19.499 -9.659 1.00 1.00 MEMB H +ATOM 17136 H7Y POPC 76 15.949 19.460 -8.502 1.00 1.00 MEMB H +ATOM 17137 C38 POPC 76 17.248 21.174 -8.311 1.00 1.00 MEMB C +ATOM 17138 H8X POPC 76 17.764 21.935 -8.937 1.00 1.00 MEMB H +ATOM 17139 H8Y POPC 76 18.045 20.623 -7.759 1.00 1.00 MEMB H +ATOM 17140 C39 POPC 76 16.356 21.833 -7.246 1.00 1.00 MEMB C +ATOM 17141 H9X POPC 76 15.747 21.028 -6.775 1.00 1.00 MEMB H +ATOM 17142 H9Y POPC 76 15.650 22.559 -7.707 1.00 1.00 MEMB H +ATOM 17143 C310 POPC 76 17.192 22.524 -6.160 1.00 1.00 MEMB C +ATOM 17144 H10X POPC 76 17.973 21.804 -5.824 1.00 1.00 MEMB H +ATOM 17145 H10Y POPC 76 16.574 22.765 -5.266 1.00 1.00 MEMB H +ATOM 17146 C311 POPC 76 17.886 23.789 -6.685 1.00 1.00 MEMB C +ATOM 17147 H11X POPC 76 17.166 24.631 -6.779 1.00 1.00 MEMB H +ATOM 17148 H11Y POPC 76 18.265 23.579 -7.709 1.00 1.00 MEMB H +ATOM 17149 C312 POPC 76 19.102 24.196 -5.844 1.00 1.00 MEMB C +ATOM 17150 H12X POPC 76 19.623 25.040 -6.351 1.00 1.00 MEMB H +ATOM 17151 H12Y POPC 76 19.804 23.331 -5.837 1.00 1.00 MEMB H +ATOM 17152 C313 POPC 76 18.781 24.526 -4.375 1.00 1.00 MEMB C +ATOM 17153 H13X POPC 76 19.739 24.529 -3.807 1.00 1.00 MEMB H +ATOM 17154 H13Y POPC 76 18.109 23.760 -3.943 1.00 1.00 MEMB H +ATOM 17155 C314 POPC 76 18.153 25.899 -4.184 1.00 1.00 MEMB C +ATOM 17156 H14X POPC 76 17.372 26.049 -4.972 1.00 1.00 MEMB H +ATOM 17157 H14Y POPC 76 18.983 26.599 -4.385 1.00 1.00 MEMB H +ATOM 17158 C315 POPC 76 17.427 26.161 -2.837 1.00 1.00 MEMB C +ATOM 17159 H15X POPC 76 16.890 25.228 -2.585 1.00 1.00 MEMB H +ATOM 17160 H15Y POPC 76 16.682 26.966 -3.044 1.00 1.00 MEMB H +ATOM 17161 C316 POPC 76 18.170 26.585 -1.567 1.00 1.00 MEMB C +ATOM 17162 H16X POPC 76 18.340 27.657 -1.567 1.00 1.00 MEMB H +ATOM 17163 H16Y POPC 76 19.130 26.046 -1.431 1.00 1.00 MEMB H +ATOM 17164 H16Z POPC 76 17.551 26.550 -0.655 1.00 1.00 MEMB H +ATOM 17165 N POPC 77 -15.071 -24.813 -20.340 1.00 1.00 MEMB N +ATOM 17166 C12 POPC 77 -15.038 -23.306 -20.536 1.00 1.00 MEMB C +ATOM 17167 H12A POPC 77 -15.610 -23.062 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1.00 MEMB H +ATOM 17183 H11B POPC 77 -14.838 -22.509 -18.520 1.00 1.00 MEMB H +ATOM 17184 P POPC 77 -17.365 -22.645 -17.584 1.00 1.00 MEMB P +ATOM 17185 O13 POPC 77 -18.694 -23.298 -17.521 1.00 1.00 MEMB O +ATOM 17186 O14 POPC 77 -17.226 -21.250 -17.114 1.00 1.00 MEMB O +ATOM 17187 O12 POPC 77 -16.901 -22.722 -19.092 1.00 1.00 MEMB O +ATOM 17188 O11 POPC 77 -16.280 -23.592 -16.920 1.00 1.00 MEMB O +ATOM 17189 C1 POPC 77 -16.682 -24.617 -16.014 1.00 1.00 MEMB C +ATOM 17190 HA POPC 77 -15.807 -25.282 -15.829 1.00 1.00 MEMB H +ATOM 17191 HB POPC 77 -17.470 -25.270 -16.454 1.00 1.00 MEMB H +ATOM 17192 C2 POPC 77 -17.153 -24.066 -14.636 1.00 1.00 MEMB C +ATOM 17193 HS POPC 77 -18.093 -23.480 -14.749 1.00 1.00 MEMB H +ATOM 17194 O21 POPC 77 -16.113 -23.258 -14.064 1.00 1.00 MEMB O +ATOM 17195 C21 POPC 77 -16.373 -22.720 -12.891 1.00 1.00 MEMB C +ATOM 17196 O22 POPC 77 -17.414 -22.799 -12.265 1.00 1.00 MEMB O +ATOM 17197 C22 POPC 77 -15.139 -21.955 -12.441 1.00 1.00 MEMB C +ATOM 17198 H2R 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-11.005 1.00 1.00 MEMB H +ATOM 17214 H4S POPC 77 -15.681 -24.054 -10.562 1.00 1.00 MEMB H +ATOM 17215 C25 POPC 77 -14.369 -23.487 -8.915 1.00 1.00 MEMB C +ATOM 17216 H5R POPC 77 -15.214 -23.030 -8.346 1.00 1.00 MEMB H +ATOM 17217 H5S POPC 77 -13.452 -22.897 -8.720 1.00 1.00 MEMB H +ATOM 17218 C26 POPC 77 -14.164 -24.897 -8.375 1.00 1.00 MEMB C +ATOM 17219 H6R POPC 77 -15.002 -25.480 -8.812 1.00 1.00 MEMB H +ATOM 17220 H6S POPC 77 -14.320 -24.921 -7.274 1.00 1.00 MEMB H +ATOM 17221 C27 POPC 77 -12.832 -25.587 -8.738 1.00 1.00 MEMB C +ATOM 17222 H7R POPC 77 -12.622 -25.360 -9.803 1.00 1.00 MEMB H +ATOM 17223 H7S POPC 77 -12.932 -26.691 -8.643 1.00 1.00 MEMB H +ATOM 17224 C28 POPC 77 -11.611 -25.186 -7.901 1.00 1.00 MEMB C +ATOM 17225 H8R POPC 77 -11.441 -24.098 -8.077 1.00 1.00 MEMB H +ATOM 17226 H8S POPC 77 -10.725 -25.720 -8.294 1.00 1.00 MEMB H +ATOM 17227 C29 POPC 77 -11.729 -25.592 -6.460 1.00 1.00 MEMB C +ATOM 17228 H91 POPC 77 -11.791 -26.664 -6.252 1.00 1.00 MEMB H +ATOM 17229 C210 POPC 77 -11.637 -24.766 -5.431 1.00 1.00 MEMB C +ATOM 17230 H101 POPC 77 -11.688 -25.122 -4.390 1.00 1.00 MEMB H +ATOM 17231 C211 POPC 77 -11.397 -23.322 -5.572 1.00 1.00 MEMB C +ATOM 17232 H11R POPC 77 -11.198 -22.874 -6.570 1.00 1.00 MEMB H +ATOM 17233 H11S POPC 77 -10.378 -23.361 -5.149 1.00 1.00 MEMB H +ATOM 17234 C212 POPC 77 -12.479 -22.464 -4.867 1.00 1.00 MEMB C +ATOM 17235 H12R POPC 77 -12.279 -21.384 -5.003 1.00 1.00 MEMB H +ATOM 17236 H12S POPC 77 -12.547 -22.661 -3.785 1.00 1.00 MEMB H +ATOM 17237 C213 POPC 77 -13.870 -22.555 -5.446 1.00 1.00 MEMB C +ATOM 17238 H13R POPC 77 -14.086 -23.627 -5.604 1.00 1.00 MEMB H +ATOM 17239 H13S POPC 77 -13.822 -22.020 -6.423 1.00 1.00 MEMB H +ATOM 17240 C214 POPC 77 -14.925 -21.891 -4.548 1.00 1.00 MEMB C +ATOM 17241 H14R POPC 77 -14.947 -22.375 -3.547 1.00 1.00 MEMB H +ATOM 17242 H14S POPC 77 -15.915 -22.074 -5.027 1.00 1.00 MEMB H +ATOM 17243 C215 POPC 77 -14.652 -20.389 -4.354 1.00 1.00 MEMB C +ATOM 17244 H15R POPC 77 -14.514 -19.921 -5.357 1.00 1.00 MEMB H +ATOM 17245 H15S POPC 77 -13.768 -20.173 -3.731 1.00 1.00 MEMB H +ATOM 17246 C216 POPC 77 -15.754 -19.625 -3.668 1.00 1.00 MEMB C +ATOM 17247 H16R POPC 77 -16.548 -19.795 -4.332 1.00 1.00 MEMB H +ATOM 17248 H16S POPC 77 -15.616 -18.525 -3.685 1.00 1.00 MEMB H +ATOM 17249 C217 POPC 77 -16.399 -20.173 -2.415 1.00 1.00 MEMB C +ATOM 17250 H17R POPC 77 -17.066 -21.057 -2.540 1.00 1.00 MEMB H +ATOM 17251 H17S POPC 77 -17.111 -19.374 -2.291 1.00 1.00 MEMB H +ATOM 17252 C218 POPC 77 -15.525 -20.227 -1.193 1.00 1.00 MEMB C +ATOM 17253 H18R POPC 77 -16.140 -20.495 -0.303 1.00 1.00 MEMB H +ATOM 17254 H18S POPC 77 -15.024 -19.262 -1.007 1.00 1.00 MEMB H +ATOM 17255 H18T POPC 77 -14.709 -20.939 -1.385 1.00 1.00 MEMB H +ATOM 17256 C33 POPC 77 -15.013 -28.636 -11.220 1.00 1.00 MEMB C +ATOM 17257 H3X POPC 77 -14.101 -29.273 -11.163 1.00 1.00 MEMB H +ATOM 17258 H3Y POPC 77 -15.700 -29.491 -11.300 1.00 1.00 MEMB H +ATOM 17259 C34 POPC 77 -15.346 -27.695 -10.114 1.00 1.00 MEMB C +ATOM 17260 H4X POPC 77 -16.442 -27.469 -10.154 1.00 1.00 MEMB H +ATOM 17261 H4Y POPC 77 -14.783 -26.764 -10.259 1.00 1.00 MEMB H +ATOM 17262 C35 POPC 77 -14.950 -28.357 -8.883 1.00 1.00 MEMB C +ATOM 17263 H5X POPC 77 -13.895 -28.693 -8.901 1.00 1.00 MEMB H +ATOM 17264 H5Y POPC 77 -15.329 -29.339 -9.195 1.00 1.00 MEMB H +ATOM 17265 C36 POPC 77 -15.459 -27.720 -7.534 1.00 1.00 MEMB C +ATOM 17266 H6X POPC 77 -14.859 -26.856 -7.311 1.00 1.00 MEMB H +ATOM 17267 H6Y POPC 77 -15.110 -28.421 -6.785 1.00 1.00 MEMB H +ATOM 17268 C37 POPC 77 -16.957 -27.415 -7.100 1.00 1.00 MEMB C +ATOM 17269 H7X POPC 77 -17.524 -28.322 -6.789 1.00 1.00 MEMB H +ATOM 17270 H7Y POPC 77 -17.631 -26.994 -7.864 1.00 1.00 MEMB H +ATOM 17271 C38 POPC 77 -17.110 -26.970 -5.674 1.00 1.00 MEMB C +ATOM 17272 H8X POPC 77 -16.764 -25.922 -5.644 1.00 1.00 MEMB H +ATOM 17273 H8Y POPC 77 -16.436 -27.623 -5.061 1.00 1.00 MEMB H +ATOM 17274 C39 POPC 77 -18.561 -27.197 -5.191 1.00 1.00 MEMB C +ATOM 17275 H9X POPC 77 -18.692 -28.238 -4.807 1.00 1.00 MEMB H +ATOM 17276 H9Y POPC 77 -19.281 -27.077 -6.033 1.00 1.00 MEMB H +ATOM 17277 C310 POPC 77 -18.921 -26.202 -4.109 1.00 1.00 MEMB C +ATOM 17278 H10X POPC 77 -19.961 -26.400 -3.762 1.00 1.00 MEMB H +ATOM 17279 H10Y POPC 77 -18.880 -25.187 -4.563 1.00 1.00 MEMB H +ATOM 17280 C311 POPC 77 -17.914 -26.289 -2.964 1.00 1.00 MEMB C +ATOM 17281 H11X POPC 77 -16.876 -26.128 -3.324 1.00 1.00 MEMB H +ATOM 17282 H11Y POPC 77 -17.967 -27.328 -2.558 1.00 1.00 MEMB H +ATOM 17283 C312 POPC 77 -18.125 -25.219 -1.901 1.00 1.00 MEMB C +ATOM 17284 H12X POPC 77 -19.216 -24.992 -1.839 1.00 1.00 MEMB H +ATOM 17285 H12Y POPC 77 -17.622 -24.269 -2.160 1.00 1.00 MEMB H +ATOM 17286 C313 POPC 77 -17.592 -25.659 -0.546 1.00 1.00 MEMB C +ATOM 17287 H13X POPC 77 -16.524 -25.921 -0.480 1.00 1.00 MEMB H +ATOM 17288 H13Y POPC 77 -18.046 -26.672 -0.459 1.00 1.00 MEMB H +ATOM 17289 C314 POPC 77 -18.051 -24.656 0.536 1.00 1.00 MEMB C +ATOM 17290 H14X POPC 77 -18.006 -25.118 1.552 1.00 1.00 MEMB H +ATOM 17291 H14Y POPC 77 -19.092 -24.322 0.311 1.00 1.00 MEMB H +ATOM 17292 C315 POPC 77 -17.242 -23.443 0.864 1.00 1.00 MEMB C +ATOM 17293 H15X POPC 77 -17.251 -22.774 -0.019 1.00 1.00 MEMB H +ATOM 17294 H15Y POPC 77 -16.225 -23.844 1.077 1.00 1.00 MEMB H +ATOM 17295 C316 POPC 77 -17.815 -22.779 2.130 1.00 1.00 MEMB C +ATOM 17296 H16X POPC 77 -17.154 -21.949 2.445 1.00 1.00 MEMB H +ATOM 17297 H16Y POPC 77 -17.876 -23.514 2.967 1.00 1.00 MEMB H +ATOM 17298 H16Z POPC 77 -18.846 -22.389 1.982 1.00 1.00 MEMB H +ATOM 17299 N POPC 78 3.684 31.535 -18.051 1.00 1.00 MEMB N +ATOM 17300 C12 POPC 78 3.665 30.863 -19.413 1.00 1.00 MEMB C +ATOM 17301 H12A POPC 78 2.883 31.324 -19.998 1.00 1.00 MEMB H +ATOM 17302 H12B POPC 78 3.418 29.817 -19.300 1.00 1.00 MEMB H +ATOM 17303 C13 POPC 78 2.339 31.632 -17.408 1.00 1.00 MEMB C +ATOM 17304 H13A POPC 78 1.649 32.262 -17.956 1.00 1.00 MEMB H +ATOM 17305 H13B POPC 78 1.917 30.645 -17.271 1.00 1.00 MEMB H +ATOM 17306 H13C POPC 78 2.474 32.056 -16.415 1.00 1.00 MEMB H +ATOM 17307 C14 POPC 78 4.506 30.826 -17.020 1.00 1.00 MEMB C +ATOM 17308 H14A POPC 78 5.492 30.566 -17.395 1.00 1.00 MEMB H +ATOM 17309 H14B POPC 78 4.603 31.404 -16.107 1.00 1.00 MEMB H +ATOM 17310 H14C POPC 78 4.012 29.898 -16.762 1.00 1.00 MEMB H +ATOM 17311 C15 POPC 78 4.161 32.898 -18.270 1.00 1.00 MEMB C +ATOM 17312 H15A POPC 78 5.251 32.964 -18.369 1.00 1.00 MEMB H +ATOM 17313 H15B POPC 78 3.854 33.478 -17.410 1.00 1.00 MEMB H +ATOM 17314 H15C POPC 78 3.724 33.393 -19.130 1.00 1.00 MEMB H +ATOM 17315 C11 POPC 78 4.933 30.949 -20.313 1.00 1.00 MEMB C +ATOM 17316 H11A POPC 78 5.156 32.003 -20.596 1.00 1.00 MEMB H +ATOM 17317 H11B POPC 78 4.718 30.426 -21.278 1.00 1.00 MEMB H +ATOM 17318 P POPC 78 6.423 28.862 -19.756 1.00 1.00 MEMB P +ATOM 17319 O13 POPC 78 7.352 28.525 -18.654 1.00 1.00 MEMB O +ATOM 17320 O14 POPC 78 6.813 28.486 -21.148 1.00 1.00 MEMB O +ATOM 17321 O12 POPC 78 6.078 30.412 -19.669 1.00 1.00 MEMB O +ATOM 17322 O11 POPC 78 5.004 28.203 -19.434 1.00 1.00 MEMB O +ATOM 17323 C1 POPC 78 4.555 27.057 -20.177 1.00 1.00 MEMB C +ATOM 17324 HA POPC 78 5.397 26.443 -20.585 1.00 1.00 MEMB H +ATOM 17325 HB POPC 78 3.946 27.392 -21.042 1.00 1.00 MEMB H +ATOM 17326 C2 POPC 78 3.684 26.076 -19.333 1.00 1.00 MEMB C +ATOM 17327 HS POPC 78 3.093 25.434 -20.028 1.00 1.00 MEMB H +ATOM 17328 O21 POPC 78 2.786 26.709 -18.409 1.00 1.00 MEMB O +ATOM 17329 C21 POPC 78 1.884 27.526 -18.861 1.00 1.00 MEMB C +ATOM 17330 O22 POPC 78 1.592 27.737 -20.026 1.00 1.00 MEMB O +ATOM 17331 C22 POPC 78 1.080 28.118 -17.689 1.00 1.00 MEMB C +ATOM 17332 H2R POPC 78 0.166 27.499 -17.585 1.00 1.00 MEMB H +ATOM 17333 H2S POPC 78 0.758 29.137 -17.978 1.00 1.00 MEMB H +ATOM 17334 C3 POPC 78 4.593 25.117 -18.522 1.00 1.00 MEMB C +ATOM 17335 HX POPC 78 5.174 24.487 -19.221 1.00 1.00 MEMB H +ATOM 17336 HY POPC 78 3.905 24.447 -17.984 1.00 1.00 MEMB H +ATOM 17337 O31 POPC 78 5.543 25.776 -17.663 1.00 1.00 MEMB O +ATOM 17338 C31 POPC 78 5.077 26.213 -16.505 1.00 1.00 MEMB C +ATOM 17339 O32 POPC 78 3.989 25.941 -16.033 1.00 1.00 MEMB O +ATOM 17340 C32 POPC 78 6.124 27.109 -15.876 1.00 1.00 MEMB C +ATOM 17341 H2X POPC 78 6.184 27.999 -16.536 1.00 1.00 MEMB H +ATOM 17342 H2Y POPC 78 7.112 26.607 -15.899 1.00 1.00 MEMB H +ATOM 17343 C23 POPC 78 1.778 28.116 -16.307 1.00 1.00 MEMB C +ATOM 17344 H3R POPC 78 2.854 28.383 -16.376 1.00 1.00 MEMB H +ATOM 17345 H3S POPC 78 1.730 27.065 -15.938 1.00 1.00 MEMB H +ATOM 17346 C24 POPC 78 1.069 29.011 -15.281 1.00 1.00 MEMB C +ATOM 17347 H4R POPC 78 -0.024 28.804 -15.337 1.00 1.00 MEMB H +ATOM 17348 H4S POPC 78 1.196 30.088 -15.514 1.00 1.00 MEMB H +ATOM 17349 C25 POPC 78 1.543 28.821 -13.830 1.00 1.00 MEMB C +ATOM 17350 H5R POPC 78 0.912 29.505 -13.218 1.00 1.00 MEMB H +ATOM 17351 H5S POPC 78 2.600 29.140 -13.704 1.00 1.00 MEMB H +ATOM 17352 C26 POPC 78 1.384 27.404 -13.260 1.00 1.00 MEMB C +ATOM 17353 H6R POPC 78 2.346 26.845 -13.309 1.00 1.00 MEMB H +ATOM 17354 H6S POPC 78 0.643 26.848 -13.877 1.00 1.00 MEMB H +ATOM 17355 C27 POPC 78 0.861 27.394 -11.810 1.00 1.00 MEMB C +ATOM 17356 H7R POPC 78 0.430 26.379 -11.653 1.00 1.00 MEMB H +ATOM 17357 H7S POPC 78 0.035 28.131 -11.695 1.00 1.00 MEMB H +ATOM 17358 C28 POPC 78 1.947 27.634 -10.745 1.00 1.00 MEMB C +ATOM 17359 H8R POPC 78 2.404 28.635 -10.892 1.00 1.00 MEMB H +ATOM 17360 H8S POPC 78 2.758 26.888 -10.907 1.00 1.00 MEMB H +ATOM 17361 C29 POPC 78 1.367 27.479 -9.363 1.00 1.00 MEMB C +ATOM 17362 H91 POPC 78 1.420 26.460 -8.951 1.00 1.00 MEMB H +ATOM 17363 C210 POPC 78 0.951 28.467 -8.554 1.00 1.00 MEMB C +ATOM 17364 H101 POPC 78 0.611 28.198 -7.543 1.00 1.00 MEMB H +ATOM 17365 C211 POPC 78 0.970 29.952 -8.827 1.00 1.00 MEMB C +ATOM 17366 H11R POPC 78 -0.032 30.424 -8.697 1.00 1.00 MEMB H +ATOM 17367 H11S POPC 78 1.322 30.212 -9.849 1.00 1.00 MEMB H +ATOM 17368 C212 POPC 78 1.914 30.560 -7.786 1.00 1.00 MEMB C +ATOM 17369 H12R POPC 78 2.229 31.570 -8.118 1.00 1.00 MEMB H +ATOM 17370 H12S POPC 78 2.835 29.943 -7.663 1.00 1.00 MEMB H 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17387 H18R POPC 78 4.780 31.135 -1.649 1.00 1.00 MEMB H +ATOM 17388 H18S POPC 78 5.432 29.986 -1.463 1.00 1.00 MEMB H +ATOM 17389 H18T POPC 78 3.828 30.340 -0.587 1.00 1.00 MEMB H +ATOM 17390 C33 POPC 78 5.769 27.594 -14.459 1.00 1.00 MEMB C +ATOM 17391 H3X POPC 78 5.819 26.755 -13.730 1.00 1.00 MEMB H +ATOM 17392 H3Y POPC 78 4.729 27.991 -14.449 1.00 1.00 MEMB H +ATOM 17393 C34 POPC 78 6.741 28.713 -14.075 1.00 1.00 MEMB C +ATOM 17394 H4X POPC 78 6.523 29.592 -14.721 1.00 1.00 MEMB H +ATOM 17395 H4Y POPC 78 7.774 28.375 -14.330 1.00 1.00 MEMB H +ATOM 17396 C35 POPC 78 6.721 29.111 -12.592 1.00 1.00 MEMB C +ATOM 17397 H5X POPC 78 7.478 29.920 -12.469 1.00 1.00 MEMB H +ATOM 17398 H5Y POPC 78 7.046 28.244 -11.973 1.00 1.00 MEMB H +ATOM 17399 C36 POPC 78 5.362 29.608 -12.069 1.00 1.00 MEMB C +ATOM 17400 H6X POPC 78 4.668 28.753 -11.909 1.00 1.00 MEMB H +ATOM 17401 H6Y POPC 78 4.912 30.250 -12.857 1.00 1.00 MEMB H +ATOM 17402 C37 POPC 78 5.492 30.461 -10.787 1.00 1.00 MEMB C +ATOM 17403 H7X POPC 78 4.676 31.216 -10.770 1.00 1.00 MEMB H +ATOM 17404 H7Y POPC 78 6.461 31.006 -10.818 1.00 1.00 MEMB H +ATOM 17405 C38 POPC 78 5.423 29.687 -9.463 1.00 1.00 MEMB C +ATOM 17406 H8X POPC 78 6.261 28.955 -9.433 1.00 1.00 MEMB H +ATOM 17407 H8Y POPC 78 4.477 29.102 -9.405 1.00 1.00 MEMB H +ATOM 17408 C39 POPC 78 5.510 30.608 -8.228 1.00 1.00 MEMB C +ATOM 17409 H9X POPC 78 4.537 31.111 -8.058 1.00 1.00 MEMB H +ATOM 17410 H9Y POPC 78 6.263 31.410 -8.379 1.00 1.00 MEMB H +ATOM 17411 C310 POPC 78 5.964 29.848 -6.988 1.00 1.00 MEMB C +ATOM 17412 H10X POPC 78 6.046 30.505 -6.095 1.00 1.00 MEMB H +ATOM 17413 H10Y POPC 78 6.986 29.450 -7.203 1.00 1.00 MEMB H +ATOM 17414 C311 POPC 78 5.083 28.672 -6.630 1.00 1.00 MEMB C +ATOM 17415 H11X POPC 78 4.758 28.075 -7.514 1.00 1.00 MEMB H +ATOM 17416 H11Y POPC 78 4.188 28.966 -6.041 1.00 1.00 MEMB H +ATOM 17417 C312 POPC 78 5.920 27.739 -5.831 1.00 1.00 MEMB C +ATOM 17418 H12X POPC 78 6.412 28.189 -4.940 1.00 1.00 MEMB H +ATOM 17419 H12Y POPC 78 6.755 27.400 -6.496 1.00 1.00 MEMB H +ATOM 17420 C313 POPC 78 5.088 26.554 -5.425 1.00 1.00 MEMB C +ATOM 17421 H13X POPC 78 5.946 26.153 -4.852 1.00 1.00 MEMB H +ATOM 17422 H13Y POPC 78 4.839 25.871 -6.270 1.00 1.00 MEMB H +ATOM 17423 C314 POPC 78 3.924 26.683 -4.437 1.00 1.00 MEMB C +ATOM 17424 H14X POPC 78 3.483 25.682 -4.311 1.00 1.00 MEMB H +ATOM 17425 H14Y POPC 78 3.101 27.258 -4.886 1.00 1.00 MEMB H +ATOM 17426 C315 POPC 78 4.453 27.158 -3.063 1.00 1.00 MEMB C +ATOM 17427 H15X POPC 78 4.679 28.216 -3.225 1.00 1.00 MEMB H +ATOM 17428 H15Y POPC 78 5.443 26.703 -2.825 1.00 1.00 MEMB H +ATOM 17429 C316 POPC 78 3.558 27.000 -1.825 1.00 1.00 MEMB C +ATOM 17430 H16X POPC 78 3.898 27.675 -1.019 1.00 1.00 MEMB H +ATOM 17431 H16Y POPC 78 3.626 26.000 -1.355 1.00 1.00 MEMB H +ATOM 17432 H16Z POPC 78 2.501 27.209 -2.086 1.00 1.00 MEMB H +ATOM 17433 N POPC 79 -24.900 -9.430 -18.274 1.00 1.00 MEMB N +ATOM 17434 C12 POPC 79 -25.941 -10.500 -17.959 1.00 1.00 MEMB C +ATOM 17435 H12A POPC 79 -26.569 -10.158 -17.144 1.00 1.00 MEMB H +ATOM 17436 H12B POPC 79 -25.432 -11.400 -17.639 1.00 1.00 MEMB H +ATOM 17437 C13 POPC 79 -25.532 -8.059 -18.377 1.00 1.00 MEMB C +ATOM 17438 H13A POPC 79 -24.836 -7.313 -18.722 1.00 1.00 MEMB H +ATOM 17439 H13B POPC 79 -26.387 -8.022 -19.062 1.00 1.00 MEMB H +ATOM 17440 H13C POPC 79 -25.920 -7.762 -17.407 1.00 1.00 MEMB H +ATOM 17441 C14 POPC 79 -23.862 -9.337 -17.211 1.00 1.00 MEMB C +ATOM 17442 H14A POPC 79 -23.044 -8.690 -17.525 1.00 1.00 MEMB H +ATOM 17443 H14B POPC 79 -24.312 -8.908 -16.321 1.00 1.00 MEMB H +ATOM 17444 H14C POPC 79 -23.458 -10.310 -16.972 1.00 1.00 MEMB H +ATOM 17445 C15 POPC 79 -24.304 -9.832 -19.587 1.00 1.00 MEMB C +ATOM 17446 H15A POPC 79 -23.833 -10.799 -19.517 1.00 1.00 MEMB H +ATOM 17447 H15B POPC 79 -23.633 -9.093 -19.976 1.00 1.00 MEMB H +ATOM 17448 H15C POPC 79 -25.134 -9.956 -20.297 1.00 1.00 MEMB H +ATOM 17449 C11 POPC 79 -26.849 -11.017 -19.128 1.00 1.00 MEMB C +ATOM 17450 H11A POPC 79 -27.759 -11.517 -18.685 1.00 1.00 MEMB H +ATOM 17451 H11B POPC 79 -26.345 -11.817 -19.667 1.00 1.00 MEMB H +ATOM 17452 P POPC 79 -28.391 -9.170 -19.986 1.00 1.00 MEMB P +ATOM 17453 O13 POPC 79 -29.507 -9.698 -20.751 1.00 1.00 MEMB O +ATOM 17454 O14 POPC 79 -28.089 -7.745 -20.209 1.00 1.00 MEMB O +ATOM 17455 O12 POPC 79 -27.113 -10.051 -20.157 1.00 1.00 MEMB O +ATOM 17456 O11 POPC 79 -28.510 -9.459 -18.397 1.00 1.00 MEMB O +ATOM 17457 C1 POPC 79 -28.913 -8.422 -17.574 1.00 1.00 MEMB C +ATOM 17458 HA POPC 79 -29.955 -8.642 -17.532 1.00 1.00 MEMB H +ATOM 17459 HB POPC 79 -28.914 -7.432 -18.085 1.00 1.00 MEMB H +ATOM 17460 C2 POPC 79 -28.624 -8.245 -16.023 1.00 1.00 MEMB C +ATOM 17461 HS POPC 79 -29.289 -7.438 -15.956 1.00 1.00 MEMB H +ATOM 17462 O21 POPC 79 -27.395 -7.682 -15.889 1.00 1.00 MEMB O +ATOM 17463 C21 POPC 79 -27.413 -6.692 -15.028 1.00 1.00 MEMB C +ATOM 17464 O22 POPC 79 -28.331 -6.116 -14.486 1.00 1.00 MEMB O +ATOM 17465 C22 POPC 79 -25.990 -6.513 -14.931 1.00 1.00 MEMB C +ATOM 17466 H2R POPC 79 -25.691 -6.087 -15.914 1.00 1.00 MEMB H +ATOM 17467 H2S POPC 79 -25.568 -7.537 -14.773 1.00 1.00 MEMB H +ATOM 17468 C3 POPC 79 -28.667 -9.335 -14.822 1.00 1.00 MEMB C +ATOM 17469 HX POPC 79 -27.764 -9.922 -14.910 1.00 1.00 MEMB H +ATOM 17470 HY POPC 79 -29.429 -10.131 -14.882 1.00 1.00 MEMB H +ATOM 17471 O31 POPC 79 -28.799 -8.763 -13.481 1.00 1.00 MEMB O +ATOM 17472 C31 POPC 79 -29.244 -9.599 -12.515 1.00 1.00 MEMB C +ATOM 17473 O32 POPC 79 -29.489 -10.780 -12.640 1.00 1.00 MEMB O +ATOM 17474 C32 POPC 79 -29.445 -8.852 -11.228 1.00 1.00 MEMB C +ATOM 17475 H2X POPC 79 -29.640 -7.783 -11.436 1.00 1.00 MEMB H +ATOM 17476 H2Y POPC 79 -28.463 -8.993 -10.736 1.00 1.00 MEMB H +ATOM 17477 C23 POPC 79 -25.721 -5.686 -13.735 1.00 1.00 MEMB C +ATOM 17478 H3R POPC 79 -26.224 -4.690 -13.820 1.00 1.00 MEMB H +ATOM 17479 H3S POPC 79 -24.619 -5.549 -13.789 1.00 1.00 MEMB H +ATOM 17480 C24 POPC 79 -26.048 -6.445 -12.441 1.00 1.00 MEMB C +ATOM 17481 H4R POPC 79 -25.498 -7.405 -12.425 1.00 1.00 MEMB H +ATOM 17482 H4S POPC 79 -27.135 -6.648 -12.352 1.00 1.00 MEMB H +ATOM 17483 C25 POPC 79 -25.631 -5.630 -11.246 1.00 1.00 MEMB C +ATOM 17484 H5R POPC 79 -26.182 -4.667 -11.402 1.00 1.00 MEMB H +ATOM 17485 H5S POPC 79 -24.530 -5.461 -11.306 1.00 1.00 MEMB H +ATOM 17486 C26 POPC 79 -25.924 -6.143 -9.836 1.00 1.00 MEMB C +ATOM 17487 H6R POPC 79 -27.020 -6.137 -9.684 1.00 1.00 MEMB H +ATOM 17488 H6S POPC 79 -25.525 -5.472 -9.038 1.00 1.00 MEMB H +ATOM 17489 C27 POPC 79 -25.196 -7.450 -9.553 1.00 1.00 MEMB C +ATOM 17490 H7R POPC 79 -24.105 -7.272 -9.700 1.00 1.00 MEMB H +ATOM 17491 H7S POPC 79 -25.538 -8.192 -10.304 1.00 1.00 MEMB H +ATOM 17492 C28 POPC 79 -25.494 -7.950 -8.129 1.00 1.00 MEMB C +ATOM 17493 H8R POPC 79 -26.211 -8.784 -8.253 1.00 1.00 MEMB H +ATOM 17494 H8S POPC 79 -26.042 -7.138 -7.603 1.00 1.00 MEMB H +ATOM 17495 C29 POPC 79 -24.406 -8.504 -7.253 1.00 1.00 MEMB C +ATOM 17496 H91 POPC 79 -23.654 -9.140 -7.751 1.00 1.00 MEMB H +ATOM 17497 C210 POPC 79 -24.203 -8.173 -5.968 1.00 1.00 MEMB C +ATOM 17498 H101 POPC 79 -23.361 -8.640 -5.436 1.00 1.00 MEMB H +ATOM 17499 C211 POPC 79 -24.940 -7.207 -5.095 1.00 1.00 MEMB C +ATOM 17500 H11R POPC 79 -25.833 -6.794 -5.601 1.00 1.00 MEMB H +ATOM 17501 H11S POPC 79 -24.263 -6.358 -4.839 1.00 1.00 MEMB H +ATOM 17502 C212 POPC 79 -25.352 -7.910 -3.805 1.00 1.00 MEMB C +ATOM 17503 H12R POPC 79 -24.460 -8.339 -3.290 1.00 1.00 MEMB H +ATOM 17504 H12S POPC 79 -26.020 -8.753 -4.096 1.00 1.00 MEMB H +ATOM 17505 C213 POPC 79 -26.104 -6.993 -2.827 1.00 1.00 MEMB C +ATOM 17506 H13R POPC 79 -25.390 -6.297 -2.337 1.00 1.00 MEMB H +ATOM 17507 H13S POPC 79 -26.519 -7.666 -2.045 1.00 1.00 MEMB H +ATOM 17508 C214 POPC 79 -27.246 -6.198 -3.495 1.00 1.00 MEMB C +ATOM 17509 H14R POPC 79 -27.873 -6.946 -4.031 1.00 1.00 MEMB H +ATOM 17510 H14S POPC 79 -26.843 -5.504 -4.260 1.00 1.00 MEMB H +ATOM 17511 C215 POPC 79 -28.144 -5.378 -2.552 1.00 1.00 MEMB C +ATOM 17512 H15R POPC 79 -29.065 -5.088 -3.106 1.00 1.00 MEMB H +ATOM 17513 H15S POPC 79 -27.635 -4.439 -2.239 1.00 1.00 MEMB H +ATOM 17514 C216 POPC 79 -28.495 -6.143 -1.279 1.00 1.00 MEMB C +ATOM 17515 H16R POPC 79 -27.632 -6.051 -0.582 1.00 1.00 MEMB H +ATOM 17516 H16S POPC 79 -28.619 -7.219 -1.494 1.00 1.00 MEMB H +ATOM 17517 C217 POPC 79 -29.763 -5.686 -0.578 1.00 1.00 MEMB C +ATOM 17518 H17R POPC 79 -30.668 -5.854 -1.204 1.00 1.00 MEMB H +ATOM 17519 H17S POPC 79 -29.674 -4.590 -0.388 1.00 1.00 MEMB H +ATOM 17520 C218 POPC 79 -29.928 -6.451 0.725 1.00 1.00 MEMB C +ATOM 17521 H18R POPC 79 -29.037 -6.255 1.368 1.00 1.00 MEMB H +ATOM 17522 H18S POPC 79 -30.007 -7.548 0.605 1.00 1.00 MEMB H +ATOM 17523 H18T POPC 79 -30.849 -6.099 1.239 1.00 1.00 MEMB H +ATOM 17524 C33 POPC 79 -30.548 -9.393 -10.306 1.00 1.00 MEMB C +ATOM 17525 H3X POPC 79 -30.394 -10.464 -10.055 1.00 1.00 MEMB H +ATOM 17526 H3Y POPC 79 -31.562 -9.353 -10.744 1.00 1.00 MEMB H +ATOM 17527 C34 POPC 79 -30.568 -8.517 -9.061 1.00 1.00 MEMB C +ATOM 17528 H4X POPC 79 -31.394 -8.921 -8.472 1.00 1.00 MEMB H +ATOM 17529 H4Y POPC 79 -30.821 -7.464 -9.324 1.00 1.00 MEMB H +ATOM 17530 C35 POPC 79 -29.292 -8.557 -8.213 1.00 1.00 MEMB C +ATOM 17531 H5X POPC 79 -29.451 -7.867 -7.354 1.00 1.00 MEMB H +ATOM 17532 H5Y POPC 79 -28.428 -8.164 -8.791 1.00 1.00 MEMB H +ATOM 17533 C36 POPC 79 -29.009 -9.958 -7.642 1.00 1.00 MEMB C +ATOM 17534 H6X POPC 79 -28.495 -10.590 -8.399 1.00 1.00 MEMB H +ATOM 17535 H6Y POPC 79 -29.995 -10.437 -7.430 1.00 1.00 MEMB H +ATOM 17536 C37 POPC 79 -28.222 -9.928 -6.313 1.00 1.00 MEMB C +ATOM 17537 H7X POPC 79 -28.774 -9.266 -5.632 1.00 1.00 MEMB H +ATOM 17538 H7Y POPC 79 -27.229 -9.458 -6.447 1.00 1.00 MEMB H +ATOM 17539 C38 POPC 79 -28.050 -11.325 -5.676 1.00 1.00 MEMB C +ATOM 17540 H8X POPC 79 -27.425 -11.903 -6.390 1.00 1.00 MEMB H +ATOM 17541 H8Y POPC 79 -29.051 -11.812 -5.630 1.00 1.00 MEMB H +ATOM 17542 C39 POPC 79 -27.342 -11.433 -4.293 1.00 1.00 MEMB C +ATOM 17543 H9X POPC 79 -26.299 -11.067 -4.335 1.00 1.00 MEMB H +ATOM 17544 H9Y POPC 79 -27.382 -12.503 -3.990 1.00 1.00 MEMB H +ATOM 17545 C310 POPC 79 -28.022 -10.685 -3.170 1.00 1.00 MEMB C +ATOM 17546 H10X POPC 79 -28.891 -11.333 -2.908 1.00 1.00 MEMB H +ATOM 17547 H10Y POPC 79 -28.275 -9.714 -3.648 1.00 1.00 MEMB H +ATOM 17548 C311 POPC 79 -27.333 -10.360 -1.839 1.00 1.00 MEMB C +ATOM 17549 H11X POPC 79 -27.804 -9.473 -1.345 1.00 1.00 MEMB H +ATOM 17550 H11Y POPC 79 -26.269 -10.120 -2.013 1.00 1.00 MEMB H +ATOM 17551 C312 POPC 79 -27.484 -11.489 -0.837 1.00 1.00 MEMB C +ATOM 17552 H12X POPC 79 -27.162 -12.386 -1.385 1.00 1.00 MEMB H +ATOM 17553 H12Y POPC 79 -28.551 -11.673 -0.571 1.00 1.00 MEMB H +ATOM 17554 C313 POPC 79 -26.591 -11.246 0.389 1.00 1.00 MEMB C +ATOM 17555 H13X POPC 79 -25.540 -11.167 0.053 1.00 1.00 MEMB H +ATOM 17556 H13Y POPC 79 -26.643 -12.111 1.070 1.00 1.00 MEMB H +ATOM 17557 C314 POPC 79 -26.913 -10.002 1.229 1.00 1.00 MEMB C +ATOM 17558 H14X POPC 79 -26.781 -9.054 0.688 1.00 1.00 MEMB H +ATOM 17559 H14Y POPC 79 -26.279 -10.025 2.151 1.00 1.00 MEMB H +ATOM 17560 C315 POPC 79 -28.312 -10.015 1.714 1.00 1.00 MEMB C +ATOM 17561 H15X POPC 79 -28.997 -10.411 0.926 1.00 1.00 MEMB H +ATOM 17562 H15Y POPC 79 -28.736 -9.062 2.094 1.00 1.00 MEMB H +ATOM 17563 C316 POPC 79 -28.304 -10.954 2.844 1.00 1.00 MEMB C +ATOM 17564 H16X POPC 79 -29.279 -10.708 3.315 1.00 1.00 MEMB H +ATOM 17565 H16Y POPC 79 -27.547 -10.953 3.640 1.00 1.00 MEMB H +ATOM 17566 H16Z POPC 79 -28.265 -11.960 2.368 1.00 1.00 MEMB H +ATOM 17567 N POPC 80 29.695 -7.174 -20.616 1.00 1.00 MEMB N +ATOM 17568 C12 POPC 80 28.854 -6.674 -19.444 1.00 1.00 MEMB C +ATOM 17569 H12A POPC 80 27.821 -6.637 -19.764 1.00 1.00 MEMB H +ATOM 17570 H12B POPC 80 29.176 -5.663 -19.219 1.00 1.00 MEMB H +ATOM 17571 C13 POPC 80 29.134 -8.422 -21.248 1.00 1.00 MEMB C +ATOM 17572 H13A POPC 80 29.492 -8.546 -22.265 1.00 1.00 MEMB H +ATOM 17573 H13B POPC 80 29.392 -9.315 -20.676 1.00 1.00 MEMB H +ATOM 17574 H13C POPC 80 28.051 -8.402 -21.281 1.00 1.00 MEMB H +ATOM 17575 C14 POPC 80 29.772 -6.144 -21.680 1.00 1.00 MEMB C +ATOM 17576 H14A POPC 80 28.778 -5.918 -22.042 1.00 1.00 MEMB H +ATOM 17577 H14B POPC 80 30.267 -5.243 -21.319 1.00 1.00 MEMB H +ATOM 17578 H14C POPC 80 30.320 -6.484 -22.551 1.00 1.00 MEMB H +ATOM 17579 C15 POPC 80 31.094 -7.415 -20.132 1.00 1.00 MEMB C +ATOM 17580 H15A POPC 80 31.469 -6.542 -19.604 1.00 1.00 MEMB H +ATOM 17581 H15B POPC 80 31.768 -7.638 -20.939 1.00 1.00 MEMB H +ATOM 17582 H15C POPC 80 31.105 -8.237 -19.407 1.00 1.00 MEMB H +ATOM 17583 C11 POPC 80 28.898 -7.441 -18.098 1.00 1.00 MEMB C +ATOM 17584 H11A POPC 80 28.193 -6.973 -17.371 1.00 1.00 MEMB H +ATOM 17585 H11B POPC 80 29.917 -7.320 -17.650 1.00 1.00 MEMB H +ATOM 17586 P POPC 80 29.331 -9.986 -17.642 1.00 1.00 MEMB P +ATOM 17587 O13 POPC 80 30.626 -10.083 -18.360 1.00 1.00 MEMB O +ATOM 17588 O14 POPC 80 28.456 -11.182 -17.568 1.00 1.00 MEMB O +ATOM 17589 O12 POPC 80 28.512 -8.795 -18.294 1.00 1.00 MEMB O +ATOM 17590 O11 POPC 80 29.587 -9.391 -16.199 1.00 1.00 MEMB O +ATOM 17591 C1 POPC 80 30.262 -10.106 -15.171 1.00 1.00 MEMB C +ATOM 17592 HA POPC 80 31.359 -9.967 -15.262 1.00 1.00 MEMB H +ATOM 17593 HB POPC 80 30.114 -11.205 -15.279 1.00 1.00 MEMB H +ATOM 17594 C2 POPC 80 29.732 -9.631 -13.759 1.00 1.00 MEMB C +ATOM 17595 HS POPC 80 30.197 -10.304 -12.987 1.00 1.00 MEMB H +ATOM 17596 O21 POPC 80 28.262 -9.596 -13.696 1.00 1.00 MEMB O +ATOM 17597 C21 POPC 80 27.844 -10.845 -13.758 1.00 1.00 MEMB C +ATOM 17598 O22 POPC 80 28.609 -11.774 -13.676 1.00 1.00 MEMB O +ATOM 17599 C22 POPC 80 26.321 -11.039 -13.846 1.00 1.00 MEMB C +ATOM 17600 H2R POPC 80 26.088 -12.121 -13.725 1.00 1.00 MEMB H +ATOM 17601 H2S POPC 80 26.028 -10.748 -14.875 1.00 1.00 MEMB H +ATOM 17602 C3 POPC 80 30.204 -8.193 -13.434 1.00 1.00 MEMB C +ATOM 17603 HX POPC 80 29.851 -7.611 -14.313 1.00 1.00 MEMB H +ATOM 17604 HY POPC 80 31.315 -8.134 -13.412 1.00 1.00 MEMB H +ATOM 17605 O31 POPC 80 29.581 -7.619 -12.255 1.00 1.00 MEMB O +ATOM 17606 C31 POPC 80 30.118 -7.960 -11.087 1.00 1.00 MEMB C +ATOM 17607 O32 POPC 80 31.080 -8.694 -10.954 1.00 1.00 MEMB O +ATOM 17608 C32 POPC 80 29.371 -7.291 -9.909 1.00 1.00 MEMB C +ATOM 17609 H2X POPC 80 28.762 -8.085 -9.427 1.00 1.00 MEMB H +ATOM 17610 H2Y POPC 80 28.683 -6.507 -10.278 1.00 1.00 MEMB H +ATOM 17611 C23 POPC 80 25.492 -10.207 -12.841 1.00 1.00 MEMB C +ATOM 17612 H3R POPC 80 24.415 -10.318 -13.109 1.00 1.00 MEMB H +ATOM 17613 H3S POPC 80 25.784 -9.141 -12.956 1.00 1.00 MEMB H +ATOM 17614 C24 POPC 80 25.566 -10.612 -11.369 1.00 1.00 MEMB C +ATOM 17615 H4R POPC 80 25.126 -11.630 -11.234 1.00 1.00 MEMB H +ATOM 17616 H4S POPC 80 24.973 -9.891 -10.761 1.00 1.00 MEMB H +ATOM 17617 C25 POPC 80 26.951 -10.625 -10.764 1.00 1.00 MEMB C +ATOM 17618 H5R POPC 80 27.579 -9.730 -10.933 1.00 1.00 MEMB H +ATOM 17619 H5S POPC 80 27.484 -11.470 -11.248 1.00 1.00 MEMB H +ATOM 17620 C26 POPC 80 26.848 -10.826 -9.265 1.00 1.00 MEMB C +ATOM 17621 H6R POPC 80 26.179 -11.744 -9.125 1.00 1.00 MEMB H +ATOM 17622 H6S POPC 80 26.357 -10.057 -8.658 1.00 1.00 MEMB H +ATOM 17623 C27 POPC 80 28.258 -11.066 -8.680 1.00 1.00 MEMB C +ATOM 17624 H7R POPC 80 28.054 -11.927 -9.328 1.00 1.00 MEMB H +ATOM 17625 H7S POPC 80 28.122 -11.376 -7.631 1.00 1.00 MEMB H +ATOM 17626 C28 POPC 80 29.817 -10.714 -9.171 1.00 1.00 MEMB C +ATOM 17627 H8R POPC 80 29.931 -9.760 -8.640 1.00 1.00 MEMB H +ATOM 17628 H8S POPC 80 29.747 -10.622 -10.268 1.00 1.00 MEMB H +ATOM 17629 C29 POPC 80 31.195 -11.496 -8.976 1.00 1.00 MEMB C +ATOM 17630 H91 POPC 80 31.294 -12.520 -9.377 1.00 1.00 MEMB H +ATOM 17631 C210 POPC 80 32.160 -11.337 -8.045 1.00 1.00 MEMB C +ATOM 17632 H101 POPC 80 32.707 -12.256 -7.725 1.00 1.00 MEMB H +ATOM 17633 C211 POPC 80 32.108 -10.300 -6.980 1.00 1.00 MEMB C +ATOM 17634 H11R POPC 80 31.723 -9.407 -7.499 1.00 1.00 MEMB H +ATOM 17635 H11S POPC 80 33.184 -10.133 -6.763 1.00 1.00 MEMB H +ATOM 17636 C212 POPC 80 31.410 -10.361 -5.581 1.00 1.00 MEMB C +ATOM 17637 H12R POPC 80 31.755 -9.425 -5.086 1.00 1.00 MEMB H +ATOM 17638 H12S POPC 80 31.821 -11.186 -4.973 1.00 1.00 MEMB H +ATOM 17639 C213 POPC 80 29.871 -10.260 -5.457 1.00 1.00 MEMB C +ATOM 17640 H13R POPC 80 29.300 -11.109 -5.821 1.00 1.00 MEMB H +ATOM 17641 H13S POPC 80 29.469 -9.412 -6.043 1.00 1.00 MEMB H +ATOM 17642 C214 POPC 80 29.355 -10.301 -4.020 1.00 1.00 MEMB C +ATOM 17643 H14R POPC 80 29.819 -9.502 -3.414 1.00 1.00 MEMB H +ATOM 17644 H14S POPC 80 29.622 -11.291 -3.574 1.00 1.00 MEMB H +ATOM 17645 C215 POPC 80 27.836 -10.166 -4.036 1.00 1.00 MEMB C +ATOM 17646 H15R POPC 80 27.367 -10.986 -4.629 1.00 1.00 MEMB H +ATOM 17647 H15S POPC 80 27.554 -9.196 -4.503 1.00 1.00 MEMB H +ATOM 17648 C216 POPC 80 27.221 -10.210 -2.662 1.00 1.00 MEMB C +ATOM 17649 H16R POPC 80 27.691 -9.441 -2.011 1.00 1.00 MEMB H +ATOM 17650 H16S POPC 80 27.429 -11.203 -2.196 1.00 1.00 MEMB H +ATOM 17651 C217 POPC 80 25.720 -9.985 -2.807 1.00 1.00 MEMB C +ATOM 17652 H17R POPC 80 25.313 -10.697 -3.568 1.00 1.00 MEMB H +ATOM 17653 H17S POPC 80 25.457 -8.939 -3.067 1.00 1.00 MEMB H +ATOM 17654 C218 POPC 80 25.045 -10.256 -1.517 1.00 1.00 MEMB C +ATOM 17655 H18R POPC 80 25.223 -11.330 -1.334 1.00 1.00 MEMB H +ATOM 17656 H18S POPC 80 23.971 -10.078 -1.507 1.00 1.00 MEMB H +ATOM 17657 H18T POPC 80 25.475 -9.623 -0.720 1.00 1.00 MEMB H +ATOM 17658 C33 POPC 80 30.316 -6.699 -8.828 1.00 1.00 MEMB C +ATOM 17659 H3X POPC 80 30.701 -5.704 -9.144 1.00 1.00 MEMB H +ATOM 17660 H3Y POPC 80 31.199 -7.366 -8.684 1.00 1.00 MEMB H +ATOM 17661 C34 POPC 80 29.657 -6.562 -7.448 1.00 1.00 MEMB C +ATOM 17662 H4X POPC 80 29.258 -7.549 -7.122 1.00 1.00 MEMB H +ATOM 17663 H4Y POPC 80 28.800 -5.855 -7.490 1.00 1.00 MEMB H +ATOM 17664 C35 POPC 80 30.678 -6.083 -6.412 1.00 1.00 MEMB C +ATOM 17665 H5X POPC 80 30.981 -5.041 -6.655 1.00 1.00 MEMB H +ATOM 17666 H5Y POPC 80 31.586 -6.728 -6.464 1.00 1.00 MEMB H +ATOM 17667 C36 POPC 80 30.166 -6.137 -4.974 1.00 1.00 MEMB C +ATOM 17668 H6X POPC 80 30.983 -5.754 -4.320 1.00 1.00 MEMB H +ATOM 17669 H6Y POPC 80 29.948 -7.192 -4.693 1.00 1.00 MEMB H +ATOM 17670 C37 POPC 80 28.924 -5.282 -4.737 1.00 1.00 MEMB C +ATOM 17671 H7X POPC 80 28.024 -5.794 -5.148 1.00 1.00 MEMB H +ATOM 17672 H7Y POPC 80 29.050 -4.324 -5.295 1.00 1.00 MEMB H +ATOM 17673 C38 POPC 80 28.709 -4.939 -3.257 1.00 1.00 MEMB C +ATOM 17674 H8X POPC 80 27.759 -4.357 -3.209 1.00 1.00 MEMB H +ATOM 17675 H8Y POPC 80 29.535 -4.285 -2.901 1.00 1.00 MEMB H +ATOM 17676 C39 POPC 80 28.538 -6.136 -2.303 1.00 1.00 MEMB C +ATOM 17677 H9X POPC 80 27.860 -6.886 -2.762 1.00 1.00 MEMB H +ATOM 17678 H9Y POPC 80 28.027 -5.732 -1.401 1.00 1.00 MEMB H +ATOM 17679 C310 POPC 80 29.820 -6.831 -1.818 1.00 1.00 MEMB C +ATOM 17680 H10X POPC 80 30.661 -6.107 -1.742 1.00 1.00 MEMB H +ATOM 17681 H10Y POPC 80 30.127 -7.606 -2.553 1.00 1.00 MEMB H +ATOM 17682 C311 POPC 80 29.635 -7.530 -0.466 1.00 1.00 MEMB C +ATOM 17683 H11X POPC 80 30.520 -8.183 -0.344 1.00 1.00 MEMB H +ATOM 17684 H11Y POPC 80 28.777 -8.225 -0.464 1.00 1.00 MEMB H +ATOM 17685 C312 POPC 80 29.447 -6.573 0.721 1.00 1.00 MEMB C +ATOM 17686 H12X POPC 80 28.481 -6.031 0.609 1.00 1.00 MEMB H +ATOM 17687 H12Y POPC 80 30.240 -5.788 0.707 1.00 1.00 MEMB H +ATOM 17688 C313 POPC 80 29.395 -7.324 2.068 1.00 1.00 MEMB C +ATOM 17689 H13X POPC 80 28.513 -7.970 2.133 1.00 1.00 MEMB H +ATOM 17690 H13Y POPC 80 29.396 -6.567 2.900 1.00 1.00 MEMB H +ATOM 17691 C314 POPC 80 30.382 -8.471 2.305 1.00 1.00 MEMB C +ATOM 17692 H14X POPC 80 30.395 -9.335 1.637 1.00 1.00 MEMB H +ATOM 17693 H14Y POPC 80 30.173 -8.806 3.344 1.00 1.00 MEMB H +ATOM 17694 C315 POPC 80 31.722 -7.994 1.942 1.00 1.00 MEMB C +ATOM 17695 H15X POPC 80 31.516 -6.921 2.198 1.00 1.00 MEMB H +ATOM 17696 H15Y POPC 80 31.762 -7.685 0.904 1.00 1.00 MEMB H +ATOM 17697 C316 POPC 80 33.080 -8.748 2.365 1.00 1.00 MEMB C +ATOM 17698 H16X POPC 80 33.104 -9.804 2.508 1.00 1.00 MEMB H +ATOM 17699 H16Y POPC 80 33.602 -8.284 3.222 1.00 1.00 MEMB H +ATOM 17700 H16Z POPC 80 34.093 -8.354 2.372 1.00 1.00 MEMB H +ATOM 17701 N POPC 81 27.329 9.196 -19.873 1.00 1.00 MEMB N +ATOM 17702 C12 POPC 81 27.120 9.675 -18.460 1.00 1.00 MEMB C +ATOM 17703 H12A POPC 81 27.515 10.678 -18.384 1.00 1.00 MEMB H +ATOM 17704 H12B POPC 81 27.627 9.015 -17.773 1.00 1.00 MEMB H +ATOM 17705 C13 POPC 81 28.753 8.804 -19.954 1.00 1.00 MEMB C +ATOM 17706 H13A POPC 81 29.385 9.680 -19.920 1.00 1.00 MEMB H +ATOM 17707 H13B POPC 81 28.979 8.169 -19.107 1.00 1.00 MEMB H +ATOM 17708 H13C POPC 81 28.913 8.237 -20.865 1.00 1.00 MEMB H +ATOM 17709 C14 POPC 81 26.448 8.004 -20.124 1.00 1.00 MEMB C +ATOM 17710 H14A POPC 81 26.766 7.154 -19.547 1.00 1.00 MEMB H +ATOM 17711 H14B POPC 81 25.415 8.259 -19.859 1.00 1.00 MEMB H +ATOM 17712 H14C POPC 81 26.437 7.731 -21.170 1.00 1.00 MEMB H +ATOM 17713 C15 POPC 81 27.001 10.268 -20.883 1.00 1.00 MEMB C +ATOM 17714 H15A POPC 81 27.214 9.974 -21.908 1.00 1.00 MEMB H +ATOM 17715 H15B POPC 81 27.510 11.190 -20.651 1.00 1.00 MEMB H +ATOM 17716 H15C POPC 81 25.926 10.491 -20.837 1.00 1.00 MEMB H +ATOM 17717 C11 POPC 81 25.703 9.733 -17.955 1.00 1.00 MEMB C +ATOM 17718 H11A POPC 81 25.743 10.230 -16.945 1.00 1.00 MEMB H +ATOM 17719 H11B POPC 81 25.248 8.730 -17.847 1.00 1.00 MEMB H +ATOM 17720 P POPC 81 23.990 11.486 -18.457 1.00 1.00 MEMB P +ATOM 17721 O13 POPC 81 23.264 10.973 -17.269 1.00 1.00 MEMB O +ATOM 17722 O14 POPC 81 23.291 12.008 -19.643 1.00 1.00 MEMB O +ATOM 17723 O12 POPC 81 24.980 10.429 -18.932 1.00 1.00 MEMB O +ATOM 17724 O11 POPC 81 25.035 12.592 -17.985 1.00 1.00 MEMB O +ATOM 17725 C1 POPC 81 25.630 13.465 -18.963 1.00 1.00 MEMB C +ATOM 17726 HA POPC 81 24.879 14.137 -19.440 1.00 1.00 MEMB H +ATOM 17727 HB POPC 81 26.074 12.834 -19.765 1.00 1.00 MEMB H +ATOM 17728 C2 POPC 81 26.806 14.296 -18.362 1.00 1.00 MEMB C +ATOM 17729 HS POPC 81 27.490 14.651 -19.115 1.00 1.00 MEMB H +ATOM 17730 O21 POPC 81 27.483 13.480 -17.411 1.00 1.00 MEMB O +ATOM 17731 C21 POPC 81 28.333 12.686 -17.886 1.00 1.00 MEMB C +ATOM 17732 O22 POPC 81 28.608 12.491 -19.068 1.00 1.00 MEMB O +ATOM 17733 C22 POPC 81 28.976 11.927 -16.721 1.00 1.00 MEMB C +ATOM 17734 H2R POPC 81 29.113 10.884 -17.073 1.00 1.00 MEMB H +ATOM 17735 H2S POPC 81 28.235 11.869 -15.895 1.00 1.00 MEMB H +ATOM 17736 C3 POPC 81 26.510 15.615 -17.676 1.00 1.00 MEMB C +ATOM 17737 HX POPC 81 25.948 16.322 -18.234 1.00 1.00 MEMB H +ATOM 17738 HY POPC 81 27.421 16.226 -17.489 1.00 1.00 MEMB H +ATOM 17739 O31 POPC 81 25.872 15.158 -16.516 1.00 1.00 MEMB O +ATOM 17740 C31 POPC 81 25.821 15.832 -15.489 1.00 1.00 MEMB C +ATOM 17741 O32 POPC 81 26.078 17.028 -15.346 1.00 1.00 MEMB O +ATOM 17742 C32 POPC 81 25.410 14.887 -14.275 1.00 1.00 MEMB C +ATOM 17743 H2X POPC 81 24.599 14.270 -14.448 1.00 1.00 MEMB H +ATOM 17744 H2Y POPC 81 25.281 15.611 -13.529 1.00 1.00 MEMB H +ATOM 17745 C23 POPC 81 30.424 12.408 -16.332 1.00 1.00 MEMB C +ATOM 17746 H3R POPC 81 31.041 12.509 -17.234 1.00 1.00 MEMB H +ATOM 17747 H3S POPC 81 30.818 11.631 -15.644 1.00 1.00 MEMB H +ATOM 17748 C24 POPC 81 30.640 13.710 -15.556 1.00 1.00 MEMB C +ATOM 17749 H4R POPC 81 30.170 14.435 -16.241 1.00 1.00 MEMB H +ATOM 17750 H4S POPC 81 31.603 14.210 -15.413 1.00 1.00 MEMB H +ATOM 17751 C25 POPC 81 30.216 13.409 -14.118 1.00 1.00 MEMB C +ATOM 17752 H5R POPC 81 30.251 12.379 -13.747 1.00 1.00 MEMB H +ATOM 17753 H5S POPC 81 29.194 13.252 -14.508 1.00 1.00 MEMB H +ATOM 17754 C26 POPC 81 30.570 14.465 -12.962 1.00 1.00 MEMB C +ATOM 17755 H6R POPC 81 30.165 15.405 -13.269 1.00 1.00 MEMB H +ATOM 17756 H6S POPC 81 31.515 14.986 -13.001 1.00 1.00 MEMB H +ATOM 17757 C27 POPC 81 30.117 14.290 -11.471 1.00 1.00 MEMB C +ATOM 17758 H7R POPC 81 29.207 14.599 -10.969 1.00 1.00 MEMB H +ATOM 17759 H7S POPC 81 30.334 15.214 -10.920 1.00 1.00 MEMB H +ATOM 17760 C28 POPC 81 30.055 12.857 -11.101 1.00 1.00 MEMB C +ATOM 17761 H8R POPC 81 31.147 12.688 -11.109 1.00 1.00 MEMB H +ATOM 17762 H8S POPC 81 29.455 12.286 -11.837 1.00 1.00 MEMB H +ATOM 17763 C29 POPC 81 29.328 12.657 -9.849 1.00 1.00 MEMB C +ATOM 17764 H91 POPC 81 28.944 13.603 -9.507 1.00 1.00 MEMB H +ATOM 17765 C210 POPC 81 29.506 11.725 -8.964 1.00 1.00 MEMB C +ATOM 17766 H101 POPC 81 29.196 11.910 -7.925 1.00 1.00 MEMB H +ATOM 17767 C211 POPC 81 30.527 10.716 -9.150 1.00 1.00 MEMB C +ATOM 17768 H11R POPC 81 31.496 11.042 -8.708 1.00 1.00 MEMB H +ATOM 17769 H11S POPC 81 30.650 10.519 -10.234 1.00 1.00 MEMB H +ATOM 17770 C212 POPC 81 29.802 9.662 -8.352 1.00 1.00 MEMB C +ATOM 17771 H12R POPC 81 30.340 8.737 -8.620 1.00 1.00 MEMB H +ATOM 17772 H12S POPC 81 28.738 9.516 -8.691 1.00 1.00 MEMB H +ATOM 17773 C213 POPC 81 29.790 9.862 -6.815 1.00 1.00 MEMB C +ATOM 17774 H13R POPC 81 29.133 10.692 -6.467 1.00 1.00 MEMB H +ATOM 17775 H13S POPC 81 30.803 10.086 -6.414 1.00 1.00 MEMB H +ATOM 17776 C214 POPC 81 29.224 8.589 -6.215 1.00 1.00 MEMB C +ATOM 17777 H14R POPC 81 29.939 7.773 -6.473 1.00 1.00 MEMB H +ATOM 17778 H14S POPC 81 28.260 8.363 -6.723 1.00 1.00 MEMB H +ATOM 17779 C215 POPC 81 29.035 8.636 -4.701 1.00 1.00 MEMB C +ATOM 17780 H15R POPC 81 30.040 8.767 -4.245 1.00 1.00 MEMB H +ATOM 17781 H15S POPC 81 28.615 7.653 -4.392 1.00 1.00 MEMB H +ATOM 17782 C216 POPC 81 28.090 9.693 -4.118 1.00 1.00 MEMB C +ATOM 17783 H16R POPC 81 27.085 9.612 -4.581 1.00 1.00 MEMB H +ATOM 17784 H16S POPC 81 28.458 10.729 -4.303 1.00 1.00 MEMB H +ATOM 17785 C217 POPC 81 27.850 9.419 -2.629 1.00 1.00 MEMB C +ATOM 17786 H17R POPC 81 27.321 8.469 -2.464 1.00 1.00 MEMB H +ATOM 17787 H17S POPC 81 27.180 10.245 -2.254 1.00 1.00 MEMB H +ATOM 17788 C218 POPC 81 29.066 9.290 -1.737 1.00 1.00 MEMB C +ATOM 17789 H18R POPC 81 29.065 8.735 -0.791 1.00 1.00 MEMB H +ATOM 17790 H18S POPC 81 28.750 10.178 -1.238 1.00 1.00 MEMB H +ATOM 17791 H18T POPC 81 30.081 9.394 -2.179 1.00 1.00 MEMB H +ATOM 17792 C33 POPC 81 25.609 13.474 -13.631 1.00 1.00 MEMB C +ATOM 17793 H3X POPC 81 26.076 13.960 -12.748 1.00 1.00 MEMB H +ATOM 17794 H3Y POPC 81 26.203 12.815 -14.287 1.00 1.00 MEMB H +ATOM 17795 C34 POPC 81 24.731 12.828 -12.593 1.00 1.00 MEMB C +ATOM 17796 H4X POPC 81 23.912 12.305 -13.103 1.00 1.00 MEMB H +ATOM 17797 H4Y POPC 81 24.292 13.567 -11.889 1.00 1.00 MEMB H +ATOM 17798 C35 POPC 81 25.620 12.011 -11.677 1.00 1.00 MEMB C +ATOM 17799 H5X POPC 81 26.686 12.065 -12.022 1.00 1.00 MEMB H +ATOM 17800 H5Y POPC 81 25.262 10.972 -11.797 1.00 1.00 MEMB H +ATOM 17801 C36 POPC 81 25.507 12.540 -10.238 1.00 1.00 MEMB C +ATOM 17802 H6X POPC 81 24.440 12.643 -9.946 1.00 1.00 MEMB H +ATOM 17803 H6Y POPC 81 25.970 13.554 -10.159 1.00 1.00 MEMB H +ATOM 17804 C37 POPC 81 26.183 11.623 -9.243 1.00 1.00 MEMB C +ATOM 17805 H7X POPC 81 26.259 12.107 -8.247 1.00 1.00 MEMB H +ATOM 17806 H7Y POPC 81 27.188 11.443 -9.655 1.00 1.00 MEMB H +ATOM 17807 C38 POPC 81 25.592 10.223 -9.117 1.00 1.00 MEMB C +ATOM 17808 H8X POPC 81 26.292 9.683 -8.441 1.00 1.00 MEMB H +ATOM 17809 H8Y POPC 81 25.653 9.723 -10.112 1.00 1.00 MEMB H +ATOM 17810 C39 POPC 81 24.190 10.122 -8.493 1.00 1.00 MEMB C +ATOM 17811 H9X POPC 81 23.994 9.036 -8.338 1.00 1.00 MEMB H +ATOM 17812 H9Y POPC 81 23.411 10.490 -9.200 1.00 1.00 MEMB H +ATOM 17813 C310 POPC 81 24.009 10.872 -7.151 1.00 1.00 MEMB C +ATOM 17814 H10X POPC 81 22.944 10.774 -6.844 1.00 1.00 MEMB H +ATOM 17815 H10Y POPC 81 24.212 11.953 -7.311 1.00 1.00 MEMB H +ATOM 17816 C311 POPC 81 24.878 10.366 -5.983 1.00 1.00 MEMB C +ATOM 17817 H11X POPC 81 25.860 10.890 -6.008 1.00 1.00 MEMB H +ATOM 17818 H11Y POPC 81 25.062 9.275 -6.101 1.00 1.00 MEMB H +ATOM 17819 C312 POPC 81 24.280 10.545 -4.576 1.00 1.00 MEMB C +ATOM 17820 H12X POPC 81 25.066 10.246 -3.846 1.00 1.00 MEMB H +ATOM 17821 H12Y POPC 81 23.414 9.865 -4.422 1.00 1.00 MEMB H +ATOM 17822 C313 POPC 81 23.845 11.952 -4.213 1.00 1.00 MEMB C +ATOM 17823 H13X POPC 81 23.322 11.913 -3.224 1.00 1.00 MEMB H +ATOM 17824 H13Y POPC 81 23.148 12.425 -4.938 1.00 1.00 MEMB H +ATOM 17825 C314 POPC 81 24.985 12.910 -4.027 1.00 1.00 MEMB C +ATOM 17826 H14X POPC 81 25.544 13.128 -4.966 1.00 1.00 MEMB H +ATOM 17827 H14Y POPC 81 25.717 12.536 -3.281 1.00 1.00 MEMB H +ATOM 17828 C315 POPC 81 24.275 14.112 -3.482 1.00 1.00 MEMB C +ATOM 17829 H15X POPC 81 23.765 13.900 -2.514 1.00 1.00 MEMB H +ATOM 17830 H15Y POPC 81 23.593 14.593 -4.221 1.00 1.00 MEMB H +ATOM 17831 C316 POPC 81 25.244 15.092 -3.153 1.00 1.00 MEMB C +ATOM 17832 H16X POPC 81 24.777 15.951 -2.847 1.00 1.00 MEMB H +ATOM 17833 H16Y POPC 81 25.799 15.402 -4.073 1.00 1.00 MEMB H +ATOM 17834 H16Z POPC 81 25.832 14.817 -2.259 1.00 1.00 MEMB H +ATOM 17835 N POPC 82 -9.692 -28.273 -20.293 1.00 1.00 MEMB N +ATOM 17836 C12 POPC 82 -8.931 -29.595 -20.440 1.00 1.00 MEMB C +ATOM 17837 H12A POPC 82 -8.800 -29.786 -21.492 1.00 1.00 MEMB H +ATOM 17838 H12B POPC 82 -9.547 -30.412 -20.034 1.00 1.00 MEMB H +ATOM 17839 C13 POPC 82 -10.280 -28.163 -18.921 1.00 1.00 MEMB C +ATOM 17840 H13A POPC 82 -10.655 -27.174 -18.714 1.00 1.00 MEMB H +ATOM 17841 H13B POPC 82 -11.067 -28.911 -18.801 1.00 1.00 MEMB H +ATOM 17842 H13C POPC 82 -9.537 -28.429 -18.165 1.00 1.00 MEMB H +ATOM 17843 C14 POPC 82 -8.831 -27.083 -20.580 1.00 1.00 MEMB C +ATOM 17844 H14A POPC 82 -9.426 -26.192 -20.751 1.00 1.00 MEMB H +ATOM 17845 H14B POPC 82 -8.136 -26.883 -19.769 1.00 1.00 MEMB H +ATOM 17846 H14C POPC 82 -8.259 -27.234 -21.481 1.00 1.00 MEMB H +ATOM 17847 C15 POPC 82 -10.823 -28.290 -21.260 1.00 1.00 MEMB C +ATOM 17848 H15A POPC 82 -10.523 -28.779 -22.185 1.00 1.00 MEMB H +ATOM 17849 H15B POPC 82 -11.102 -27.282 -21.531 1.00 1.00 MEMB H +ATOM 17850 H15C POPC 82 -11.684 -28.808 -20.857 1.00 1.00 MEMB H +ATOM 17851 C11 POPC 82 -7.557 -29.729 -19.750 1.00 1.00 MEMB C +ATOM 17852 H11A POPC 82 -6.874 -28.915 -20.078 1.00 1.00 MEMB H +ATOM 17853 H11B POPC 82 -7.060 -30.687 -20.043 1.00 1.00 MEMB H +ATOM 17854 P POPC 82 -8.334 -30.828 -17.483 1.00 1.00 MEMB P +ATOM 17855 O13 POPC 82 -9.717 -31.025 -17.948 1.00 1.00 MEMB O +ATOM 17856 O14 POPC 82 -8.089 -30.461 -16.075 1.00 1.00 MEMB O +ATOM 17857 O12 POPC 82 -7.717 -29.643 -18.346 1.00 1.00 MEMB O +ATOM 17858 O11 POPC 82 -7.427 -32.037 -17.940 1.00 1.00 MEMB O +ATOM 17859 C1 POPC 82 -6.067 -31.896 -17.562 1.00 1.00 MEMB C +ATOM 17860 HA POPC 82 -5.824 -30.991 -16.933 1.00 1.00 MEMB H +ATOM 17861 HB POPC 82 -5.426 -31.817 -18.467 1.00 1.00 MEMB H +ATOM 17862 C2 POPC 82 -5.620 -33.096 -16.751 1.00 1.00 MEMB C +ATOM 17863 HS POPC 82 -5.918 -34.065 -17.213 1.00 1.00 MEMB H +ATOM 17864 O21 POPC 82 -6.092 -32.929 -15.392 1.00 1.00 MEMB O +ATOM 17865 C21 POPC 82 -6.321 -34.054 -14.757 1.00 1.00 MEMB C +ATOM 17866 O22 POPC 82 -6.023 -35.157 -15.189 1.00 1.00 MEMB O +ATOM 17867 C22 POPC 82 -7.017 -33.784 -13.396 1.00 1.00 MEMB C +ATOM 17868 H2R POPC 82 -6.888 -34.684 -12.766 1.00 1.00 MEMB H +ATOM 17869 H2S POPC 82 -8.093 -33.648 -13.615 1.00 1.00 MEMB H +ATOM 17870 C3 POPC 82 -4.130 -32.933 -16.922 1.00 1.00 MEMB C +ATOM 17871 HX POPC 82 -3.803 -33.040 -17.969 1.00 1.00 MEMB H +ATOM 17872 HY POPC 82 -3.541 -33.765 -16.632 1.00 1.00 MEMB H +ATOM 17873 O31 POPC 82 -3.715 -31.645 -16.502 1.00 1.00 MEMB O +ATOM 17874 C31 POPC 82 -3.622 -31.209 -15.295 1.00 1.00 MEMB C +ATOM 17875 O32 POPC 82 -3.624 -31.777 -14.223 1.00 1.00 MEMB O +ATOM 17876 C32 POPC 82 -3.333 -29.780 -15.444 1.00 1.00 MEMB C +ATOM 17877 H2X POPC 82 -3.463 -29.374 -16.460 1.00 1.00 MEMB H +ATOM 17878 H2Y POPC 82 -2.239 -29.733 -15.175 1.00 1.00 MEMB H +ATOM 17879 C23 POPC 82 -6.521 -32.567 -12.563 1.00 1.00 MEMB C +ATOM 17880 H3R POPC 82 -6.694 -31.625 -13.125 1.00 1.00 MEMB H +ATOM 17881 H3S POPC 82 -5.418 -32.651 -12.430 1.00 1.00 MEMB H +ATOM 17882 C24 POPC 82 -7.171 -32.495 -11.161 1.00 1.00 MEMB C +ATOM 17883 H4R POPC 82 -6.568 -31.824 -10.510 1.00 1.00 MEMB H +ATOM 17884 H4S POPC 82 -7.155 -33.508 -10.698 1.00 1.00 MEMB H +ATOM 17885 C25 POPC 82 -8.628 -31.995 -11.133 1.00 1.00 MEMB C +ATOM 17886 H5R POPC 82 -9.239 -32.638 -11.804 1.00 1.00 MEMB H +ATOM 17887 H5S POPC 82 -8.680 -30.954 -11.527 1.00 1.00 MEMB H +ATOM 17888 C26 POPC 82 -9.217 -32.018 -9.710 1.00 1.00 MEMB C +ATOM 17889 H6R POPC 82 -8.822 -31.129 -9.166 1.00 1.00 MEMB H +ATOM 17890 H6S POPC 82 -8.876 -32.928 -9.169 1.00 1.00 MEMB H +ATOM 17891 C27 POPC 82 -10.751 -31.976 -9.672 1.00 1.00 MEMB C +ATOM 17892 H7R POPC 82 -11.193 -32.710 -10.379 1.00 1.00 MEMB H +ATOM 17893 H7S POPC 82 -11.034 -30.962 -10.040 1.00 1.00 MEMB H +ATOM 17894 C28 POPC 82 -11.344 -32.173 -8.252 1.00 1.00 MEMB C +ATOM 17895 H8R POPC 82 -12.347 -31.694 -8.277 1.00 1.00 MEMB H +ATOM 17896 H8S POPC 82 -10.726 -31.563 -7.555 1.00 1.00 MEMB H +ATOM 17897 C29 POPC 82 -11.505 -33.587 -7.723 1.00 1.00 MEMB C +ATOM 17898 H91 POPC 82 -12.404 -34.128 -8.053 1.00 1.00 MEMB H +ATOM 17899 C210 POPC 82 -10.750 -34.159 -6.770 1.00 1.00 MEMB C +ATOM 17900 H101 POPC 82 -10.924 -35.208 -6.474 1.00 1.00 MEMB H +ATOM 17901 C211 POPC 82 -9.611 -33.474 -6.079 1.00 1.00 MEMB C +ATOM 17902 H11R POPC 82 -9.928 -32.955 -5.149 1.00 1.00 MEMB H +ATOM 17903 H11S POPC 82 -9.086 -32.746 -6.745 1.00 1.00 MEMB H +ATOM 17904 C212 POPC 82 -8.525 -34.422 -5.660 1.00 1.00 MEMB C +ATOM 17905 H12R POPC 82 -8.133 -34.872 -6.588 1.00 1.00 MEMB H +ATOM 17906 H12S POPC 82 -8.890 -35.255 -5.015 1.00 1.00 MEMB H +ATOM 17907 C213 POPC 82 -7.385 -33.563 -5.083 1.00 1.00 MEMB C +ATOM 17908 H13R POPC 82 -7.657 -32.518 -4.915 1.00 1.00 MEMB H +ATOM 17909 H13S POPC 82 -6.626 -33.546 -5.897 1.00 1.00 MEMB H +ATOM 17910 C214 POPC 82 -6.867 -34.023 -3.733 1.00 1.00 MEMB C +ATOM 17911 H14R POPC 82 -7.141 -35.076 -3.927 1.00 1.00 MEMB H +ATOM 17912 H14S POPC 82 -7.494 -34.004 -2.836 1.00 1.00 MEMB H +ATOM 17913 C215 POPC 82 -5.343 -33.623 -3.446 1.00 1.00 MEMB C +ATOM 17914 H15R POPC 82 -5.222 -32.553 -3.513 1.00 1.00 MEMB H +ATOM 17915 H15S POPC 82 -4.650 -33.994 -4.244 1.00 1.00 MEMB H +ATOM 17916 C216 POPC 82 -4.761 -34.217 -2.122 1.00 1.00 MEMB C +ATOM 17917 H16R POPC 82 -4.658 -35.299 -2.236 1.00 1.00 MEMB H +ATOM 17918 H16S POPC 82 -5.509 -34.026 -1.337 1.00 1.00 MEMB H +ATOM 17919 C217 POPC 82 -3.321 -33.904 -1.664 1.00 1.00 MEMB C +ATOM 17920 H17R POPC 82 -3.175 -32.852 -1.960 1.00 1.00 MEMB H +ATOM 17921 H17S POPC 82 -2.585 -34.544 -2.216 1.00 1.00 MEMB H +ATOM 17922 C218 POPC 82 -3.074 -34.070 -0.144 1.00 1.00 MEMB C +ATOM 17923 H18R POPC 82 -2.350 -33.325 0.240 1.00 1.00 MEMB H +ATOM 17924 H18S POPC 82 -2.657 -35.065 0.126 1.00 1.00 MEMB H +ATOM 17925 H18T POPC 82 -4.030 -33.947 0.409 1.00 1.00 MEMB H +ATOM 17926 C33 POPC 82 -4.244 -29.141 -14.408 1.00 1.00 MEMB C +ATOM 17927 H3X POPC 82 -3.845 -28.163 -14.237 1.00 1.00 MEMB H +ATOM 17928 H3Y POPC 82 -4.315 -29.736 -13.475 1.00 1.00 MEMB H +ATOM 17929 C34 POPC 82 -5.677 -28.728 -14.473 1.00 1.00 MEMB C +ATOM 17930 H4X POPC 82 -6.252 -29.668 -14.347 1.00 1.00 MEMB H +ATOM 17931 H4Y POPC 82 -5.875 -28.194 -15.421 1.00 1.00 MEMB H +ATOM 17932 C35 POPC 82 -5.975 -27.758 -13.300 1.00 1.00 MEMB C +ATOM 17933 H5X POPC 82 -7.055 -27.531 -13.306 1.00 1.00 MEMB H +ATOM 17934 H5Y POPC 82 -5.431 -26.807 -13.488 1.00 1.00 MEMB H +ATOM 17935 C36 POPC 82 -5.663 -28.157 -11.860 1.00 1.00 MEMB C +ATOM 17936 H6X POPC 82 -4.711 -27.757 -11.453 1.00 1.00 MEMB H +ATOM 17937 H6Y POPC 82 -5.780 -29.220 -11.587 1.00 1.00 MEMB H +ATOM 17938 C37 POPC 82 -6.385 -27.276 -10.937 1.00 1.00 MEMB C +ATOM 17939 H7X POPC 82 -7.481 -27.327 -10.992 1.00 1.00 MEMB H +ATOM 17940 H7Y POPC 82 -6.077 -26.243 -11.247 1.00 1.00 MEMB H +ATOM 17941 C38 POPC 82 -5.815 -27.543 -9.571 1.00 1.00 MEMB C +ATOM 17942 H8X POPC 82 -5.708 -26.471 -9.467 1.00 1.00 MEMB H +ATOM 17943 H8Y POPC 82 -4.801 -27.550 -9.240 1.00 1.00 MEMB H +ATOM 17944 C39 POPC 82 -6.522 -28.625 -8.719 1.00 1.00 MEMB C +ATOM 17945 H9X POPC 82 -6.016 -29.545 -9.088 1.00 1.00 MEMB H +ATOM 17946 H9Y POPC 82 -7.598 -28.692 -8.970 1.00 1.00 MEMB H +ATOM 17947 C310 POPC 82 -6.304 -28.645 -7.176 1.00 1.00 MEMB C +ATOM 17948 H10X POPC 82 -7.000 -27.964 -6.636 1.00 1.00 MEMB H +ATOM 17949 H10Y POPC 82 -5.277 -28.281 -6.975 1.00 1.00 MEMB H +ATOM 17950 C311 POPC 82 -6.385 -30.020 -6.525 1.00 1.00 MEMB C +ATOM 17951 H11X POPC 82 -5.658 -30.665 -7.074 1.00 1.00 MEMB H +ATOM 17952 H11Y POPC 82 -7.401 -30.450 -6.642 1.00 1.00 MEMB H +ATOM 17953 C312 POPC 82 -5.948 -30.030 -5.046 1.00 1.00 MEMB C +ATOM 17954 H12X POPC 82 -4.860 -29.815 -5.030 1.00 1.00 MEMB H +ATOM 17955 H12Y POPC 82 -6.072 -31.056 -4.652 1.00 1.00 MEMB H +ATOM 17956 C313 POPC 82 -6.617 -29.070 -4.036 1.00 1.00 MEMB C +ATOM 17957 H13X POPC 82 -6.434 -28.011 -4.325 1.00 1.00 MEMB H +ATOM 17958 H13Y POPC 82 -6.076 -29.237 -3.074 1.00 1.00 MEMB H +ATOM 17959 C314 POPC 82 -8.123 -29.303 -3.792 1.00 1.00 MEMB C +ATOM 17960 H14X POPC 82 -8.314 -30.355 -3.489 1.00 1.00 MEMB H +ATOM 17961 H14Y POPC 82 -8.656 -29.138 -4.754 1.00 1.00 MEMB H +ATOM 17962 C315 POPC 82 -8.732 -28.323 -2.765 1.00 1.00 MEMB C +ATOM 17963 H15X POPC 82 -9.775 -28.084 -3.078 1.00 1.00 MEMB H +ATOM 17964 H15Y POPC 82 -8.150 -27.375 -2.806 1.00 1.00 MEMB H +ATOM 17965 C316 POPC 82 -8.769 -28.794 -1.308 1.00 1.00 MEMB C +ATOM 17966 H16X POPC 82 -8.934 -27.923 -0.634 1.00 1.00 MEMB H +ATOM 17967 H16Y POPC 82 -7.807 -29.271 -1.029 1.00 1.00 MEMB H +ATOM 17968 H16Z POPC 82 -9.593 -29.518 -1.124 1.00 1.00 MEMB H +ATOM 17969 N POPC 83 -28.828 10.119 -20.829 1.00 1.00 MEMB N +ATOM 17970 C12 POPC 83 -28.233 9.293 -19.739 1.00 1.00 MEMB C +ATOM 17971 H12A POPC 83 -27.966 9.929 -18.887 1.00 1.00 MEMB H +ATOM 17972 H12B POPC 83 -27.272 8.882 -20.038 1.00 1.00 MEMB H +ATOM 17973 C13 POPC 83 -27.809 11.037 -21.368 1.00 1.00 MEMB C +ATOM 17974 H13A POPC 83 -27.233 10.538 -22.143 1.00 1.00 MEMB H +ATOM 17975 H13B POPC 83 -28.280 11.874 -21.858 1.00 1.00 MEMB H +ATOM 17976 H13C POPC 83 -27.106 11.355 -20.607 1.00 1.00 MEMB H +ATOM 17977 C14 POPC 83 -29.307 9.214 -21.922 1.00 1.00 MEMB C +ATOM 17978 H14A POPC 83 -28.539 8.500 -22.194 1.00 1.00 MEMB H +ATOM 17979 H14B POPC 83 -30.172 8.650 -21.576 1.00 1.00 MEMB H +ATOM 17980 H14C POPC 83 -29.588 9.780 -22.793 1.00 1.00 MEMB H +ATOM 17981 C15 POPC 83 -29.983 10.859 -20.257 1.00 1.00 MEMB C +ATOM 17982 H15A POPC 83 -30.597 10.130 -19.709 1.00 1.00 MEMB H +ATOM 17983 H15B POPC 83 -30.584 11.302 -21.031 1.00 1.00 MEMB H +ATOM 17984 H15C POPC 83 -29.631 11.589 -19.551 1.00 1.00 MEMB H +ATOM 17985 C11 POPC 83 -29.044 8.093 -19.204 1.00 1.00 MEMB C +ATOM 17986 H11A POPC 83 -28.485 7.394 -18.568 1.00 1.00 MEMB H +ATOM 17987 H11B POPC 83 -29.360 7.422 -20.013 1.00 1.00 MEMB H +ATOM 17988 P POPC 83 -30.658 7.955 -17.164 1.00 1.00 MEMB P +ATOM 17989 O13 POPC 83 -30.045 6.659 -16.794 1.00 1.00 MEMB O +ATOM 17990 O14 POPC 83 -32.067 8.137 -17.488 1.00 1.00 MEMB O +ATOM 17991 O12 POPC 83 -30.099 8.597 -18.468 1.00 1.00 MEMB O +ATOM 17992 O11 POPC 83 -30.252 8.980 -16.050 1.00 1.00 MEMB O +ATOM 17993 C1 POPC 83 -30.114 10.310 -16.500 1.00 1.00 MEMB C +ATOM 17994 HA POPC 83 -31.112 10.693 -16.838 1.00 1.00 MEMB H +ATOM 17995 HB POPC 83 -29.383 10.418 -17.329 1.00 1.00 MEMB H +ATOM 17996 C2 POPC 83 -29.625 11.180 -15.353 1.00 1.00 MEMB C +ATOM 17997 HS POPC 83 -29.587 12.210 -15.754 1.00 1.00 MEMB H +ATOM 17998 O21 POPC 83 -28.318 10.777 -14.776 1.00 1.00 MEMB O +ATOM 17999 C21 POPC 83 -27.301 11.384 -15.546 1.00 1.00 MEMB C +ATOM 18000 O22 POPC 83 -27.548 12.176 -16.409 1.00 1.00 MEMB O +ATOM 18001 C22 POPC 83 -25.804 10.991 -15.458 1.00 1.00 MEMB C +ATOM 18002 H2R POPC 83 -26.036 10.536 -14.382 1.00 1.00 MEMB H +ATOM 18003 H2S POPC 83 -25.169 11.590 -14.787 1.00 1.00 MEMB H +ATOM 18004 C3 POPC 83 -30.797 11.166 -14.290 1.00 1.00 MEMB C +ATOM 18005 HX POPC 83 -31.247 10.156 -14.231 1.00 1.00 MEMB H +ATOM 18006 HY POPC 83 -31.598 11.835 -14.702 1.00 1.00 MEMB H +ATOM 18007 O31 POPC 83 -30.486 11.580 -12.954 1.00 1.00 MEMB O +ATOM 18008 C31 POPC 83 -29.729 12.646 -12.879 1.00 1.00 MEMB C +ATOM 18009 O32 POPC 83 -29.212 13.238 -13.806 1.00 1.00 MEMB O +ATOM 18010 C32 POPC 83 -29.670 13.179 -11.452 1.00 1.00 MEMB C +ATOM 18011 H2X POPC 83 -30.642 13.664 -11.213 1.00 1.00 MEMB H +ATOM 18012 H2Y POPC 83 -28.871 13.955 -11.437 1.00 1.00 MEMB H +ATOM 18013 C23 POPC 83 -25.087 9.771 -16.819 1.00 1.00 MEMB C +ATOM 18014 H3R POPC 83 -25.908 10.120 -17.431 1.00 1.00 MEMB H +ATOM 18015 H3S POPC 83 -24.368 9.370 -17.399 1.00 1.00 MEMB H +ATOM 18016 C24 POPC 83 -24.486 7.663 -16.325 1.00 1.00 MEMB C +ATOM 18017 H4R POPC 83 -23.587 7.440 -15.768 1.00 1.00 MEMB H +ATOM 18018 H4S POPC 83 -23.976 7.189 -16.999 1.00 1.00 MEMB H +ATOM 18019 C25 POPC 83 -25.039 6.652 -14.868 1.00 1.00 MEMB C +ATOM 18020 H5R POPC 83 -25.306 7.020 -13.868 1.00 1.00 MEMB H +ATOM 18021 H5S POPC 83 -24.277 6.074 -14.447 1.00 1.00 MEMB H +ATOM 18022 C26 POPC 83 -26.542 6.128 -14.573 1.00 1.00 MEMB C +ATOM 18023 H6R POPC 83 -26.307 5.626 -15.384 1.00 1.00 MEMB H +ATOM 18024 H6S POPC 83 -27.457 6.669 -14.905 1.00 1.00 MEMB H +ATOM 18025 C27 POPC 83 -26.984 4.891 -13.947 1.00 1.00 MEMB C +ATOM 18026 H7R POPC 83 -26.138 4.229 -13.997 1.00 1.00 MEMB H +ATOM 18027 H7S POPC 83 -27.825 4.532 -14.604 1.00 1.00 MEMB H +ATOM 18028 C28 POPC 83 -27.276 5.143 -12.521 1.00 1.00 MEMB C +ATOM 18029 H8R POPC 83 -26.281 5.376 -12.068 1.00 1.00 MEMB H +ATOM 18030 H8S POPC 83 -27.659 4.160 -12.181 1.00 1.00 MEMB H +ATOM 18031 C29 POPC 83 -28.273 6.266 -12.432 1.00 1.00 MEMB C +ATOM 18032 H91 POPC 83 -29.138 6.148 -13.109 1.00 1.00 MEMB H +ATOM 18033 C210 POPC 83 -28.120 7.441 -11.795 1.00 1.00 MEMB C +ATOM 18034 H101 POPC 83 -28.988 8.114 -11.769 1.00 1.00 MEMB H +ATOM 18035 C211 POPC 83 -26.932 7.943 -11.005 1.00 1.00 MEMB C +ATOM 18036 H11R POPC 83 -26.513 8.847 -11.504 1.00 1.00 MEMB H +ATOM 18037 H11S POPC 83 -26.102 7.204 -10.935 1.00 1.00 MEMB H +ATOM 18038 C212 POPC 83 -27.331 8.377 -9.584 1.00 1.00 MEMB C +ATOM 18039 H12R POPC 83 -28.311 8.901 -9.595 1.00 1.00 MEMB H +ATOM 18040 H12S POPC 83 -26.585 9.122 -9.225 1.00 1.00 MEMB H +ATOM 18041 C213 POPC 83 -27.429 7.221 -8.583 1.00 1.00 MEMB C +ATOM 18042 H13R POPC 83 -26.452 6.690 -8.494 1.00 1.00 MEMB H +ATOM 18043 H13S POPC 83 -28.173 6.484 -8.953 1.00 1.00 MEMB H +ATOM 18044 C214 POPC 83 -27.866 7.733 -7.203 1.00 1.00 MEMB C +ATOM 18045 H14R POPC 83 -28.826 8.282 -7.297 1.00 1.00 MEMB H +ATOM 18046 H14S POPC 83 -27.121 8.473 -6.840 1.00 1.00 MEMB H +ATOM 18047 C215 POPC 83 -28.040 6.597 -6.194 1.00 1.00 MEMB C +ATOM 18048 H15R POPC 83 -27.217 5.862 -6.289 1.00 1.00 MEMB H +ATOM 18049 H15S POPC 83 -28.924 5.994 -6.482 1.00 1.00 MEMB H +ATOM 18050 C216 POPC 83 -28.189 7.058 -4.729 1.00 1.00 MEMB C +ATOM 18051 H16R POPC 83 -27.879 6.211 -4.078 1.00 1.00 MEMB H +ATOM 18052 H16S POPC 83 -29.275 7.237 -4.570 1.00 1.00 MEMB H +ATOM 18053 C217 POPC 83 -27.461 8.346 -4.279 1.00 1.00 MEMB C +ATOM 18054 H17R POPC 83 -27.899 9.212 -4.824 1.00 1.00 MEMB H +ATOM 18055 H17S POPC 83 -26.381 8.326 -4.542 1.00 1.00 MEMB H +ATOM 18056 C218 POPC 83 -27.598 8.607 -2.773 1.00 1.00 MEMB C +ATOM 18057 H18R POPC 83 -26.894 7.969 -2.197 1.00 1.00 MEMB H +ATOM 18058 H18S POPC 83 -28.630 8.383 -2.438 1.00 1.00 MEMB H +ATOM 18059 H18T POPC 83 -27.382 9.671 -2.532 1.00 1.00 MEMB H +ATOM 18060 C33 POPC 83 -29.360 12.069 -10.459 1.00 1.00 MEMB C +ATOM 18061 H3X POPC 83 -28.338 11.697 -10.696 1.00 1.00 MEMB H +ATOM 18062 H3Y POPC 83 -30.098 11.250 -10.614 1.00 1.00 MEMB H +ATOM 18063 C34 POPC 83 -29.382 12.518 -8.995 1.00 1.00 MEMB C +ATOM 18064 H4X POPC 83 -30.350 12.995 -8.723 1.00 1.00 MEMB H +ATOM 18065 H4Y POPC 83 -28.594 13.296 -8.888 1.00 1.00 MEMB H +ATOM 18066 C35 POPC 83 -29.086 11.346 -8.042 1.00 1.00 MEMB C +ATOM 18067 H5X POPC 83 -28.097 10.912 -8.310 1.00 1.00 MEMB H +ATOM 18068 H5Y POPC 83 -29.840 10.536 -8.166 1.00 1.00 MEMB H +ATOM 18069 C36 POPC 83 -29.005 11.759 -6.571 1.00 1.00 MEMB C +ATOM 18070 H6X POPC 83 -28.791 10.864 -5.945 1.00 1.00 MEMB H +ATOM 18071 H6Y POPC 83 -29.995 12.144 -6.233 1.00 1.00 MEMB H +ATOM 18072 C37 POPC 83 -27.905 12.813 -6.342 1.00 1.00 MEMB C +ATOM 18073 H7X POPC 83 -28.331 13.795 -6.665 1.00 1.00 MEMB H +ATOM 18074 H7Y POPC 83 -27.029 12.597 -6.988 1.00 1.00 MEMB H +ATOM 18075 C38 POPC 83 -27.432 12.908 -4.880 1.00 1.00 MEMB C +ATOM 18076 H8X POPC 83 -26.721 13.775 -4.810 1.00 1.00 MEMB H +ATOM 18077 H8Y POPC 83 -26.946 11.996 -4.493 1.00 1.00 MEMB H +ATOM 18078 C39 POPC 83 -28.670 13.116 -4.021 1.00 1.00 MEMB C +ATOM 18079 H9X POPC 83 -29.502 12.466 -4.261 1.00 1.00 MEMB H +ATOM 18080 H9Y POPC 83 -28.880 14.125 -4.479 1.00 1.00 MEMB H +ATOM 18081 C310 POPC 83 -28.550 13.002 -2.454 1.00 1.00 MEMB C +ATOM 18082 H10X POPC 83 -27.732 13.742 -2.602 1.00 1.00 MEMB H +ATOM 18083 H10Y POPC 83 -27.853 12.284 -2.014 1.00 1.00 MEMB H +ATOM 18084 C311 POPC 83 -29.820 13.336 -1.384 1.00 1.00 MEMB C +ATOM 18085 H11X POPC 83 -30.276 14.247 -0.879 1.00 1.00 MEMB H +ATOM 18086 H11Y POPC 83 -29.717 13.861 -0.315 1.00 1.00 MEMB H +ATOM 18087 C312 POPC 83 -30.914 12.624 -1.468 1.00 1.00 MEMB C +ATOM 18088 H12X POPC 83 -30.911 12.240 -2.490 1.00 1.00 MEMB H +ATOM 18089 H12Y POPC 83 -31.722 13.209 -0.985 1.00 1.00 MEMB H +ATOM 18090 C313 POPC 83 -30.436 12.083 -0.400 1.00 1.00 MEMB C +ATOM 18091 H13X POPC 83 -29.444 12.319 0.196 1.00 1.00 MEMB H +ATOM 18092 H13Y POPC 83 -29.612 11.480 -0.958 1.00 1.00 MEMB H +ATOM 18093 C314 POPC 83 -31.815 11.577 0.210 1.00 1.00 MEMB C +ATOM 18094 H14X POPC 83 -31.833 10.631 0.686 1.00 1.00 MEMB H +ATOM 18095 H14Y POPC 83 -32.577 11.337 -0.558 1.00 1.00 MEMB H +ATOM 18096 C315 POPC 83 -32.333 11.849 1.569 1.00 1.00 MEMB C +ATOM 18097 H15X POPC 83 -32.921 12.552 1.075 1.00 1.00 MEMB H +ATOM 18098 H15Y POPC 83 -31.871 12.599 2.176 1.00 1.00 MEMB H +ATOM 18099 C316 POPC 83 -33.167 10.712 2.332 1.00 1.00 MEMB C +ATOM 18100 H16X POPC 83 -32.623 9.976 2.950 1.00 1.00 MEMB H +ATOM 18101 H16Y POPC 83 -33.708 10.051 1.627 1.00 1.00 MEMB H +ATOM 18102 H16Z POPC 83 -33.773 11.144 3.137 1.00 1.00 MEMB H +ATOM 18103 N POPC 84 5.573 -30.341 -18.937 1.00 1.00 MEMB N +ATOM 18104 C12 POPC 84 5.496 -31.756 -18.379 1.00 1.00 MEMB C +ATOM 18105 H12A POPC 84 5.159 -32.411 -19.181 1.00 1.00 MEMB H +ATOM 18106 H12B POPC 84 4.741 -31.798 -17.607 1.00 1.00 MEMB H +ATOM 18107 C13 POPC 84 6.417 -30.343 -20.180 1.00 1.00 MEMB C +ATOM 18108 H13A POPC 84 6.188 -29.557 -20.876 1.00 1.00 MEMB H +ATOM 18109 H13B POPC 84 7.477 -30.309 -19.908 1.00 1.00 MEMB H +ATOM 18110 H13C POPC 84 6.352 -31.306 -20.701 1.00 1.00 MEMB H +ATOM 18111 C14 POPC 84 4.240 -29.934 -19.318 1.00 1.00 MEMB C +ATOM 18112 H14A POPC 84 4.255 -28.956 -19.783 1.00 1.00 MEMB H +ATOM 18113 H14B POPC 84 3.806 -30.656 -20.009 1.00 1.00 MEMB H +ATOM 18114 H14C POPC 84 3.610 -29.907 -18.443 1.00 1.00 MEMB H +ATOM 18115 C15 POPC 84 6.111 -29.371 -17.934 1.00 1.00 MEMB C +ATOM 18116 H15A POPC 84 6.356 -28.428 -18.402 1.00 1.00 MEMB H +ATOM 18117 H15B POPC 84 7.022 -29.802 -17.515 1.00 1.00 MEMB H +ATOM 18118 H15C POPC 84 5.424 -29.186 -17.118 1.00 1.00 MEMB H +ATOM 18119 C11 POPC 84 6.773 -32.395 -17.806 1.00 1.00 MEMB C +ATOM 18120 H11A POPC 84 6.668 -33.502 -17.916 1.00 1.00 MEMB H +ATOM 18121 H11B POPC 84 6.838 -32.181 -16.712 1.00 1.00 MEMB H +ATOM 18122 P POPC 84 8.654 -32.695 -19.660 1.00 1.00 MEMB P +ATOM 18123 O13 POPC 84 9.722 -31.811 -20.171 1.00 1.00 MEMB O +ATOM 18124 O14 POPC 84 7.634 -33.220 -20.580 1.00 1.00 MEMB O +ATOM 18125 O12 POPC 84 7.944 -31.909 -18.446 1.00 1.00 MEMB O +ATOM 18126 O11 POPC 84 9.281 -33.888 -18.908 1.00 1.00 MEMB O +ATOM 18127 C1 POPC 84 9.777 -33.502 -17.643 1.00 1.00 MEMB C +ATOM 18128 HA POPC 84 9.782 -32.429 -17.332 1.00 1.00 MEMB H +ATOM 18129 HB POPC 84 10.870 -33.701 -17.741 1.00 1.00 MEMB H +ATOM 18130 C2 POPC 84 9.124 -34.362 -16.526 1.00 1.00 MEMB C +ATOM 18131 HS POPC 84 9.475 -35.276 -16.974 1.00 1.00 MEMB H +ATOM 18132 O21 POPC 84 7.765 -34.663 -16.343 1.00 1.00 MEMB O +ATOM 18133 C21 POPC 84 7.466 -35.712 -15.586 1.00 1.00 MEMB C +ATOM 18134 O22 POPC 84 8.148 -36.598 -15.123 1.00 1.00 MEMB O +ATOM 18135 C22 POPC 84 6.006 -35.615 -15.388 1.00 1.00 MEMB C +ATOM 18136 H2R POPC 84 5.583 -36.626 -15.506 1.00 1.00 MEMB H +ATOM 18137 H2S POPC 84 5.579 -34.949 -16.171 1.00 1.00 MEMB H +ATOM 18138 C3 POPC 84 9.572 -33.718 -15.204 1.00 1.00 MEMB C +ATOM 18139 HX POPC 84 10.592 -33.401 -15.609 1.00 1.00 MEMB H +ATOM 18140 HY POPC 84 9.525 -34.523 -14.464 1.00 1.00 MEMB H +ATOM 18141 O31 POPC 84 8.879 -32.652 -14.550 1.00 1.00 MEMB O +ATOM 18142 C31 POPC 84 8.810 -32.258 -13.278 1.00 1.00 MEMB C +ATOM 18143 O32 POPC 84 9.211 -32.720 -12.232 1.00 1.00 MEMB O +ATOM 18144 C32 POPC 84 8.198 -30.911 -13.439 1.00 1.00 MEMB C +ATOM 18145 H2X POPC 84 7.212 -31.059 -13.927 1.00 1.00 MEMB H +ATOM 18146 H2Y POPC 84 8.885 -30.363 -14.125 1.00 1.00 MEMB H +ATOM 18147 C23 POPC 84 5.822 -34.973 -14.012 1.00 1.00 MEMB C +ATOM 18148 H3R POPC 84 4.826 -34.517 -14.064 1.00 1.00 MEMB H +ATOM 18149 H3S POPC 84 6.494 -34.100 -13.842 1.00 1.00 MEMB H +ATOM 18150 C24 POPC 84 5.946 -35.979 -12.858 1.00 1.00 MEMB C +ATOM 18151 H4R POPC 84 7.012 -36.290 -12.748 1.00 1.00 MEMB H +ATOM 18152 H4S POPC 84 5.366 -36.895 -13.106 1.00 1.00 MEMB H +ATOM 18153 C25 POPC 84 5.458 -35.431 -11.506 1.00 1.00 MEMB C +ATOM 18154 H5R POPC 84 4.370 -35.601 -11.435 1.00 1.00 MEMB H +ATOM 18155 H5S POPC 84 5.597 -34.329 -11.468 1.00 1.00 MEMB H +ATOM 18156 C26 POPC 84 6.204 -36.050 -10.310 1.00 1.00 MEMB C +ATOM 18157 H6R POPC 84 7.265 -35.722 -10.363 1.00 1.00 MEMB H +ATOM 18158 H6S POPC 84 6.212 -37.159 -10.409 1.00 1.00 MEMB H +ATOM 18159 C27 POPC 84 5.622 -35.716 -8.919 1.00 1.00 MEMB C +ATOM 18160 H7R POPC 84 6.127 -36.372 -8.172 1.00 1.00 MEMB H +ATOM 18161 H7S POPC 84 4.538 -35.965 -8.902 1.00 1.00 MEMB H +ATOM 18162 C28 POPC 84 5.761 -34.252 -8.467 1.00 1.00 MEMB C +ATOM 18163 H8R POPC 84 5.150 -34.141 -7.541 1.00 1.00 MEMB H +ATOM 18164 H8S POPC 84 5.298 -33.575 -9.215 1.00 1.00 MEMB H +ATOM 18165 C29 POPC 84 7.208 -33.878 -8.250 1.00 1.00 MEMB C +ATOM 18166 H91 POPC 84 7.897 -34.134 -9.066 1.00 1.00 MEMB H +ATOM 18167 C210 POPC 84 7.716 -33.370 -7.122 1.00 1.00 MEMB C +ATOM 18168 H101 POPC 84 8.801 -33.201 -7.031 1.00 1.00 MEMB H +ATOM 18169 C211 POPC 84 6.900 -33.105 -5.899 1.00 1.00 MEMB C +ATOM 18170 H11R POPC 84 5.853 -32.791 -6.110 1.00 1.00 MEMB H +ATOM 18171 H11S POPC 84 7.339 -32.262 -5.322 1.00 1.00 MEMB H +ATOM 18172 C212 POPC 84 6.884 -34.456 -5.150 1.00 1.00 MEMB C +ATOM 18173 H12R POPC 84 7.957 -34.739 -4.963 1.00 1.00 MEMB H +ATOM 18174 H12S POPC 84 6.376 -35.278 -5.673 1.00 1.00 MEMB H +ATOM 18175 C213 POPC 84 6.179 -34.254 -3.837 1.00 1.00 MEMB C +ATOM 18176 H13R POPC 84 5.422 -33.445 -3.873 1.00 1.00 MEMB H +ATOM 18177 H13S POPC 84 7.149 -33.803 -3.510 1.00 1.00 MEMB H +ATOM 18178 C214 POPC 84 5.673 -35.362 -2.844 1.00 1.00 MEMB C +ATOM 18179 H14R POPC 84 5.057 -36.128 -3.331 1.00 1.00 MEMB H +ATOM 18180 H14S POPC 84 5.167 -34.924 -1.948 1.00 1.00 MEMB H +ATOM 18181 C215 POPC 84 6.799 -36.083 -2.197 1.00 1.00 MEMB C +ATOM 18182 H15R POPC 84 7.380 -35.257 -1.709 1.00 1.00 MEMB H +ATOM 18183 H15S POPC 84 7.261 -36.536 -3.106 1.00 1.00 MEMB H +ATOM 18184 C216 POPC 84 6.727 -37.285 -1.238 1.00 1.00 MEMB C +ATOM 18185 H16R POPC 84 7.496 -38.042 -1.529 1.00 1.00 MEMB H +ATOM 18186 H16S POPC 84 5.747 -37.755 -1.398 1.00 1.00 MEMB H +ATOM 18187 C217 POPC 84 7.066 -37.023 0.239 1.00 1.00 MEMB C +ATOM 18188 H17R POPC 84 8.101 -36.629 0.402 1.00 1.00 MEMB H +ATOM 18189 H17S POPC 84 7.031 -38.015 0.746 1.00 1.00 MEMB H +ATOM 18190 C218 POPC 84 6.052 -36.108 0.892 1.00 1.00 MEMB C +ATOM 18191 H18R POPC 84 5.039 -36.349 0.504 1.00 1.00 MEMB H +ATOM 18192 H18S POPC 84 6.273 -35.062 0.661 1.00 1.00 MEMB H +ATOM 18193 H18T POPC 84 6.077 -36.194 1.994 1.00 1.00 MEMB H +ATOM 18194 C33 POPC 84 8.114 -30.198 -12.098 1.00 1.00 MEMB C +ATOM 18195 H3X POPC 84 7.859 -29.139 -12.328 1.00 1.00 MEMB H +ATOM 18196 H3Y POPC 84 9.109 -30.196 -11.591 1.00 1.00 MEMB H +ATOM 18197 C34 POPC 84 7.057 -30.796 -11.161 1.00 1.00 MEMB C +ATOM 18198 H4X POPC 84 7.441 -31.734 -10.693 1.00 1.00 MEMB H +ATOM 18199 H4Y POPC 84 6.130 -31.073 -11.709 1.00 1.00 MEMB H +ATOM 18200 C35 POPC 84 6.736 -29.808 -10.042 1.00 1.00 MEMB C +ATOM 18201 H5X POPC 84 6.257 -28.903 -10.475 1.00 1.00 MEMB H +ATOM 18202 H5Y POPC 84 7.712 -29.504 -9.600 1.00 1.00 MEMB H +ATOM 18203 C36 POPC 84 5.859 -30.433 -8.956 1.00 1.00 MEMB C +ATOM 18204 H6X POPC 84 6.349 -31.372 -8.625 1.00 1.00 MEMB H +ATOM 18205 H6Y POPC 84 4.872 -30.721 -9.382 1.00 1.00 MEMB H +ATOM 18206 C37 POPC 84 5.660 -29.551 -7.716 1.00 1.00 MEMB C +ATOM 18207 H7X POPC 84 5.005 -30.117 -7.013 1.00 1.00 MEMB H +ATOM 18208 H7Y POPC 84 5.149 -28.602 -7.983 1.00 1.00 MEMB H +ATOM 18209 C38 POPC 84 6.950 -29.220 -6.950 1.00 1.00 MEMB C +ATOM 18210 H8X POPC 84 7.561 -28.493 -7.530 1.00 1.00 MEMB H +ATOM 18211 H8Y POPC 84 7.528 -30.160 -6.832 1.00 1.00 MEMB H +ATOM 18212 C39 POPC 84 6.605 -28.608 -5.587 1.00 1.00 MEMB C +ATOM 18213 H9X POPC 84 5.766 -29.179 -5.126 1.00 1.00 MEMB H +ATOM 18214 H9Y POPC 84 6.273 -27.582 -5.804 1.00 1.00 MEMB H +ATOM 18215 C310 POPC 84 7.737 -28.439 -4.578 1.00 1.00 MEMB C +ATOM 18216 H10X POPC 84 7.373 -27.814 -3.724 1.00 1.00 MEMB H +ATOM 18217 H10Y POPC 84 8.583 -27.896 -5.049 1.00 1.00 MEMB H +ATOM 18218 C311 POPC 84 8.209 -29.773 -4.036 1.00 1.00 MEMB C +ATOM 18219 H11X POPC 84 8.335 -30.512 -4.856 1.00 1.00 MEMB H +ATOM 18220 H11Y POPC 84 7.436 -30.159 -3.346 1.00 1.00 MEMB H +ATOM 18221 C312 POPC 84 9.565 -29.660 -3.386 1.00 1.00 MEMB C +ATOM 18222 H12X POPC 84 9.632 -28.838 -2.642 1.00 1.00 MEMB H +ATOM 18223 H12Y POPC 84 10.332 -29.464 -4.180 1.00 1.00 MEMB H +ATOM 18224 C313 POPC 84 10.003 -30.947 -2.727 1.00 1.00 MEMB C +ATOM 18225 H13X POPC 84 11.072 -30.764 -2.941 1.00 1.00 MEMB H +ATOM 18226 H13Y POPC 84 9.673 -31.893 -3.200 1.00 1.00 MEMB H +ATOM 18227 C314 POPC 84 9.898 -30.943 -1.193 1.00 1.00 MEMB C +ATOM 18228 H14X POPC 84 8.994 -30.320 -1.122 1.00 1.00 MEMB H +ATOM 18229 H14Y POPC 84 10.362 -30.016 -0.859 1.00 1.00 MEMB H +ATOM 18230 C315 POPC 84 10.004 -32.460 -0.334 1.00 1.00 MEMB C +ATOM 18231 H15X POPC 84 10.907 -32.592 -0.351 1.00 1.00 MEMB H +ATOM 18232 H15Y POPC 84 9.740 -33.180 -1.013 1.00 1.00 MEMB H +ATOM 18233 C316 POPC 84 9.593 -33.380 0.999 1.00 1.00 MEMB C +ATOM 18234 H16X POPC 84 9.129 -34.353 0.793 1.00 1.00 MEMB H +ATOM 18235 H16Y POPC 84 8.926 -32.976 1.753 1.00 1.00 MEMB H +ATOM 18236 H16Z POPC 84 10.388 -33.408 1.762 1.00 1.00 MEMB H +ATOM 18237 N POPC 85 -23.245 18.178 -18.994 1.00 1.00 MEMB N +ATOM 18238 C12 POPC 85 -22.301 19.256 -18.454 1.00 1.00 MEMB C +ATOM 18239 H12A POPC 85 -21.343 18.809 -18.233 1.00 1.00 MEMB H +ATOM 18240 H12B POPC 85 -22.709 19.655 -17.529 1.00 1.00 MEMB H +ATOM 18241 C13 POPC 85 -24.656 18.696 -19.000 1.00 1.00 MEMB C +ATOM 18242 H13A POPC 85 -24.726 19.620 -19.578 1.00 1.00 MEMB H +ATOM 18243 H13B POPC 85 -25.365 17.982 -19.413 1.00 1.00 MEMB H +ATOM 18244 H13C POPC 85 -24.964 18.934 -17.992 1.00 1.00 MEMB H +ATOM 18245 C14 POPC 85 -22.848 17.771 -20.379 1.00 1.00 MEMB C +ATOM 18246 H14A POPC 85 -23.529 17.027 -20.773 1.00 1.00 MEMB H +ATOM 18247 H14B POPC 85 -22.871 18.637 -21.043 1.00 1.00 MEMB H +ATOM 18248 H14C POPC 85 -21.846 17.364 -20.412 1.00 1.00 MEMB H +ATOM 18249 C15 POPC 85 -23.230 16.978 -18.111 1.00 1.00 MEMB C +ATOM 18250 H15A POPC 85 -22.235 16.575 -18.082 1.00 1.00 MEMB H +ATOM 18251 H15B POPC 85 -23.929 16.228 -18.475 1.00 1.00 MEMB H +ATOM 18252 H15C POPC 85 -23.560 17.216 -17.102 1.00 1.00 MEMB H +ATOM 18253 C11 POPC 85 -21.976 20.495 -19.320 1.00 1.00 MEMB C +ATOM 18254 H11A POPC 85 -21.346 20.186 -20.159 1.00 1.00 MEMB H +ATOM 18255 H11B POPC 85 -21.291 21.181 -18.769 1.00 1.00 MEMB H +ATOM 18256 P POPC 85 -23.715 22.352 -18.949 1.00 1.00 MEMB P +ATOM 18257 O13 POPC 85 -25.149 22.150 -18.636 1.00 1.00 MEMB O +ATOM 18258 O14 POPC 85 -23.328 23.627 -19.578 1.00 1.00 MEMB O +ATOM 18259 O12 POPC 85 -23.152 21.148 -19.799 1.00 1.00 MEMB O +ATOM 18260 O11 POPC 85 -22.996 22.128 -17.564 1.00 1.00 MEMB O +ATOM 18261 C1 POPC 85 -22.160 23.105 -16.972 1.00 1.00 MEMB C +ATOM 18262 HA POPC 85 -22.694 24.074 -16.853 1.00 1.00 MEMB H +ATOM 18263 HB POPC 85 -21.284 23.336 -17.619 1.00 1.00 MEMB H +ATOM 18264 C2 POPC 85 -21.708 22.590 -15.572 1.00 1.00 MEMB C +ATOM 18265 HS POPC 85 -20.963 23.313 -15.216 1.00 1.00 MEMB H +ATOM 18266 O21 POPC 85 -21.052 21.325 -15.541 1.00 1.00 MEMB O +ATOM 18267 C21 POPC 85 -20.069 21.103 -16.353 1.00 1.00 MEMB C +ATOM 18268 O22 POPC 85 -19.641 21.803 -17.239 1.00 1.00 MEMB O +ATOM 18269 C22 POPC 85 -19.480 19.736 -16.125 1.00 1.00 MEMB C +ATOM 18270 H2R POPC 85 -18.388 19.817 -15.929 1.00 1.00 MEMB H +ATOM 18271 H2S POPC 85 -19.605 19.280 -17.125 1.00 1.00 MEMB H +ATOM 18272 C3 POPC 85 -22.885 22.461 -14.561 1.00 1.00 MEMB C +ATOM 18273 HX POPC 85 -23.607 21.760 -15.039 1.00 1.00 MEMB H +ATOM 18274 HY POPC 85 -23.450 23.403 -14.425 1.00 1.00 MEMB H +ATOM 18275 O31 POPC 85 -22.481 21.851 -13.310 1.00 1.00 MEMB O +ATOM 18276 C31 POPC 85 -21.958 22.625 -12.369 1.00 1.00 MEMB C +ATOM 18277 O32 POPC 85 -21.770 23.801 -12.429 1.00 1.00 MEMB O +ATOM 18278 C32 POPC 85 -21.627 21.905 -11.081 1.00 1.00 MEMB C +ATOM 18279 H2X POPC 85 -21.994 20.869 -11.176 1.00 1.00 MEMB H +ATOM 18280 H2Y POPC 85 -22.123 22.506 -10.302 1.00 1.00 MEMB H +ATOM 18281 C23 POPC 85 -20.209 18.990 -14.999 1.00 1.00 MEMB C +ATOM 18282 H3R POPC 85 -21.315 19.089 -15.103 1.00 1.00 MEMB H +ATOM 18283 H3S POPC 85 -19.942 19.483 -14.036 1.00 1.00 MEMB H +ATOM 18284 C24 POPC 85 -19.896 17.498 -14.978 1.00 1.00 MEMB C +ATOM 18285 H4R POPC 85 -19.257 17.239 -15.850 1.00 1.00 MEMB H +ATOM 18286 H4S POPC 85 -20.855 16.938 -15.068 1.00 1.00 MEMB H +ATOM 18287 C25 POPC 85 -19.221 17.068 -13.674 1.00 1.00 MEMB C +ATOM 18288 H5R POPC 85 -18.216 17.541 -13.615 1.00 1.00 MEMB H +ATOM 18289 H5S POPC 85 -19.088 15.963 -13.705 1.00 1.00 MEMB H +ATOM 18290 C26 POPC 85 -20.073 17.460 -12.449 1.00 1.00 MEMB C +ATOM 18291 H6R POPC 85 -21.137 17.253 -12.700 1.00 1.00 MEMB H +ATOM 18292 H6S POPC 85 -19.975 18.543 -12.228 1.00 1.00 MEMB H +ATOM 18293 C27 POPC 85 -19.708 16.699 -11.173 1.00 1.00 MEMB C +ATOM 18294 H7R POPC 85 -18.690 17.026 -10.859 1.00 1.00 MEMB H +ATOM 18295 H7S POPC 85 -19.686 15.625 -11.451 1.00 1.00 MEMB H +ATOM 18296 C28 POPC 85 -20.679 16.865 -9.985 1.00 1.00 MEMB C +ATOM 18297 H8R POPC 85 -20.749 17.943 -9.739 1.00 1.00 MEMB H +ATOM 18298 H8S POPC 85 -20.246 16.417 -9.067 1.00 1.00 MEMB H +ATOM 18299 C29 POPC 85 -22.008 16.219 -10.290 1.00 1.00 MEMB C +ATOM 18300 H91 POPC 85 -22.038 15.124 -10.370 1.00 1.00 MEMB H +ATOM 18301 C210 POPC 85 -23.145 16.893 -10.437 1.00 1.00 MEMB C +ATOM 18302 H101 POPC 85 -24.094 16.351 -10.587 1.00 1.00 MEMB H +ATOM 18303 C211 POPC 85 -23.257 18.382 -10.312 1.00 1.00 MEMB C +ATOM 18304 H11R POPC 85 -23.862 18.803 -11.147 1.00 1.00 MEMB H +ATOM 18305 H11S POPC 85 -22.330 18.978 -10.221 1.00 1.00 MEMB H +ATOM 18306 C212 POPC 85 -23.978 18.575 -9.005 1.00 1.00 MEMB C +ATOM 18307 H12R POPC 85 -24.961 18.123 -9.270 1.00 1.00 MEMB H +ATOM 18308 H12S POPC 85 -24.035 19.679 -8.908 1.00 1.00 MEMB H +ATOM 18309 C213 POPC 85 -23.283 18.240 -7.660 1.00 1.00 MEMB C +ATOM 18310 H13R POPC 85 -22.668 19.151 -7.469 1.00 1.00 MEMB H +ATOM 18311 H13S POPC 85 -22.740 17.293 -7.690 1.00 1.00 MEMB H +ATOM 18312 C214 POPC 85 -24.184 18.187 -6.439 1.00 1.00 MEMB C +ATOM 18313 H14R POPC 85 -24.838 17.283 -6.475 1.00 1.00 MEMB H +ATOM 18314 H14S POPC 85 -24.638 19.179 -6.637 1.00 1.00 MEMB H +ATOM 18315 C215 POPC 85 -23.746 18.162 -5.001 1.00 1.00 MEMB C +ATOM 18316 H15R POPC 85 -23.122 19.059 -4.839 1.00 1.00 MEMB H +ATOM 18317 H15S POPC 85 -23.231 17.198 -4.840 1.00 1.00 MEMB H +ATOM 18318 C216 POPC 85 -24.833 18.224 -3.935 1.00 1.00 MEMB C +ATOM 18319 H16R POPC 85 -25.687 17.496 -3.973 1.00 1.00 MEMB H +ATOM 18320 H16S POPC 85 -25.299 19.220 -3.998 1.00 1.00 MEMB H +ATOM 18321 C217 POPC 85 -24.205 18.005 -2.603 1.00 1.00 MEMB C +ATOM 18322 H17R POPC 85 -24.404 16.941 -2.349 1.00 1.00 MEMB H +ATOM 18323 H17S POPC 85 -24.696 18.744 -1.961 1.00 1.00 MEMB H +ATOM 18324 C218 POPC 85 -22.824 18.489 -2.270 1.00 1.00 MEMB C +ATOM 18325 H18R POPC 85 -22.872 19.597 -2.248 1.00 1.00 MEMB H +ATOM 18326 H18S POPC 85 -22.123 18.059 -2.986 1.00 1.00 MEMB H +ATOM 18327 H18T POPC 85 -22.509 18.213 -1.247 1.00 1.00 MEMB H +ATOM 18328 C33 POPC 85 -20.112 21.900 -10.858 1.00 1.00 MEMB C +ATOM 18329 H3X POPC 85 -19.584 22.863 -10.697 1.00 1.00 MEMB H +ATOM 18330 H3Y POPC 85 -19.951 21.499 -11.851 1.00 1.00 MEMB H +ATOM 18331 C34 POPC 85 -19.464 20.883 -9.944 1.00 1.00 MEMB C +ATOM 18332 H4X POPC 85 -18.365 21.093 -9.893 1.00 1.00 MEMB H +ATOM 18333 H4Y POPC 85 -19.592 19.861 -10.363 1.00 1.00 MEMB H +ATOM 18334 C35 POPC 85 -20.074 21.020 -8.571 1.00 1.00 MEMB C +ATOM 18335 H5X POPC 85 -21.138 20.705 -8.637 1.00 1.00 MEMB H +ATOM 18336 H5Y POPC 85 -20.040 22.105 -8.310 1.00 1.00 MEMB H +ATOM 18337 C36 POPC 85 -19.296 20.201 -7.548 1.00 1.00 MEMB C +ATOM 18338 H6X POPC 85 -18.332 20.744 -7.389 1.00 1.00 MEMB H +ATOM 18339 H6Y POPC 85 -19.040 19.221 -8.007 1.00 1.00 MEMB H +ATOM 18340 C37 POPC 85 -20.081 19.924 -6.246 1.00 1.00 MEMB C +ATOM 18341 H7X POPC 85 -19.443 19.306 -5.573 1.00 1.00 MEMB H +ATOM 18342 H7Y POPC 85 -21.041 19.431 -6.441 1.00 1.00 MEMB H +ATOM 18343 C38 POPC 85 -20.453 21.203 -5.521 1.00 1.00 MEMB C +ATOM 18344 H8X POPC 85 -20.917 21.924 -6.222 1.00 1.00 MEMB H +ATOM 18345 H8Y POPC 85 -19.409 21.446 -5.371 1.00 1.00 MEMB H +ATOM 18346 C39 POPC 85 -21.164 21.179 -4.143 1.00 1.00 MEMB C +ATOM 18347 H9X POPC 85 -20.550 20.558 -3.452 1.00 1.00 MEMB H +ATOM 18348 H9Y POPC 85 -22.133 20.699 -4.343 1.00 1.00 MEMB H +ATOM 18349 C310 POPC 85 -21.489 22.536 -3.435 1.00 1.00 MEMB C +ATOM 18350 H10X POPC 85 -21.786 23.298 -4.159 1.00 1.00 MEMB H +ATOM 18351 H10Y POPC 85 -20.657 22.977 -2.866 1.00 1.00 MEMB H +ATOM 18352 C311 POPC 85 -22.558 22.468 -2.364 1.00 1.00 MEMB C +ATOM 18353 H11X POPC 85 -22.329 21.554 -1.781 1.00 1.00 MEMB H +ATOM 18354 H11Y POPC 85 -23.505 22.319 -2.884 1.00 1.00 MEMB H +ATOM 18355 C312 POPC 85 -22.616 23.698 -1.443 1.00 1.00 MEMB C +ATOM 18356 H12X POPC 85 -23.501 23.704 -0.794 1.00 1.00 MEMB H +ATOM 18357 H12Y POPC 85 -22.667 24.682 -1.927 1.00 1.00 MEMB H +ATOM 18358 C313 POPC 85 -21.426 23.692 -0.513 1.00 1.00 MEMB C +ATOM 18359 H13X POPC 85 -21.516 24.654 0.031 1.00 1.00 MEMB H +ATOM 18360 H13Y POPC 85 -20.527 23.838 -1.145 1.00 1.00 MEMB H +ATOM 18361 C314 POPC 85 -21.325 22.306 0.244 1.00 1.00 MEMB C +ATOM 18362 H14X POPC 85 -20.863 21.555 -0.400 1.00 1.00 MEMB H +ATOM 18363 H14Y POPC 85 -22.401 22.086 0.344 1.00 1.00 MEMB H +ATOM 18364 C315 POPC 85 -20.760 21.984 1.664 1.00 1.00 MEMB C +ATOM 18365 H15X POPC 85 -21.224 21.223 2.298 1.00 1.00 MEMB H +ATOM 18366 H15Y POPC 85 -21.399 22.727 2.127 1.00 1.00 MEMB H +ATOM 18367 C316 POPC 85 -19.222 21.839 1.947 1.00 1.00 MEMB C +ATOM 18368 H16X POPC 85 -18.589 21.626 1.088 1.00 1.00 MEMB H +ATOM 18369 H16Y POPC 85 -18.742 22.144 2.860 1.00 1.00 MEMB H +ATOM 18370 H16Z POPC 85 -18.779 22.790 2.075 1.00 1.00 MEMB H +ATOM 18371 N POPC 86 -11.703 24.702 -18.368 1.00 1.00 MEMB N +ATOM 18372 C12 POPC 86 -13.209 24.809 -18.126 1.00 1.00 MEMB C +ATOM 18373 H12A POPC 86 -13.395 25.761 -17.658 1.00 1.00 MEMB H +ATOM 18374 H12B POPC 86 -13.535 24.026 -17.442 1.00 1.00 MEMB H +ATOM 18375 C13 POPC 86 -11.346 23.306 -18.793 1.00 1.00 MEMB C +ATOM 18376 H13A POPC 86 -11.524 22.590 -18.004 1.00 1.00 MEMB H +ATOM 18377 H13B POPC 86 -11.962 23.022 -19.642 1.00 1.00 MEMB H +ATOM 18378 H13C POPC 86 -10.310 23.226 -19.102 1.00 1.00 MEMB H +ATOM 18379 C14 POPC 86 -11.342 25.639 -19.477 1.00 1.00 MEMB C +ATOM 18380 H14A POPC 86 -10.303 25.539 -19.787 1.00 1.00 MEMB H +ATOM 18381 H14B POPC 86 -11.965 25.425 -20.339 1.00 1.00 MEMB H +ATOM 18382 H14C POPC 86 -11.488 26.686 -19.215 1.00 1.00 MEMB H +ATOM 18383 C15 POPC 86 -10.914 25.098 -17.166 1.00 1.00 MEMB C +ATOM 18384 H15A POPC 86 -10.974 26.168 -17.028 1.00 1.00 MEMB H +ATOM 18385 H15B POPC 86 -9.854 24.886 -17.311 1.00 1.00 MEMB H +ATOM 18386 H15C POPC 86 -11.259 24.604 -16.269 1.00 1.00 MEMB H +ATOM 18387 C11 POPC 86 -14.158 24.723 -19.354 1.00 1.00 MEMB C +ATOM 18388 H11A POPC 86 -13.834 25.391 -20.176 1.00 1.00 MEMB H +ATOM 18389 H11B POPC 86 -15.173 25.083 -19.060 1.00 1.00 MEMB H +ATOM 18390 P POPC 86 -15.408 22.433 -19.522 1.00 1.00 MEMB P +ATOM 18391 O13 POPC 86 -15.010 21.093 -20.010 1.00 1.00 MEMB O +ATOM 18392 O14 POPC 86 -16.670 23.039 -19.992 1.00 1.00 MEMB O +ATOM 18393 O12 POPC 86 -14.196 23.403 -19.859 1.00 1.00 MEMB O +ATOM 18394 O11 POPC 86 -15.407 22.471 -17.943 1.00 1.00 MEMB O +ATOM 18395 C1 POPC 86 -16.643 22.433 -17.213 1.00 1.00 MEMB C +ATOM 18396 HA POPC 86 -16.464 21.849 -16.283 1.00 1.00 MEMB H +ATOM 18397 HB POPC 86 -17.429 21.887 -17.777 1.00 1.00 MEMB H +ATOM 18398 C2 POPC 86 -17.119 23.880 -16.858 1.00 1.00 MEMB C +ATOM 18399 HS POPC 86 -17.219 24.414 -17.830 1.00 1.00 MEMB H +ATOM 18400 O21 POPC 86 -16.091 24.421 -16.035 1.00 1.00 MEMB O +ATOM 18401 C21 POPC 86 -16.071 25.718 -15.972 1.00 1.00 MEMB C +ATOM 18402 O22 POPC 86 -16.779 26.500 -16.581 1.00 1.00 MEMB O +ATOM 18403 C22 POPC 86 -14.870 26.106 -15.141 1.00 1.00 MEMB C +ATOM 18404 H2R POPC 86 -14.787 27.208 -15.151 1.00 1.00 MEMB H +ATOM 18405 H2S POPC 86 -13.996 25.664 -15.660 1.00 1.00 MEMB H +ATOM 18406 C3 POPC 86 -18.467 24.058 -16.114 1.00 1.00 MEMB C +ATOM 18407 HX POPC 86 -19.275 24.008 -16.866 1.00 1.00 MEMB H +ATOM 18408 HY POPC 86 -18.610 25.052 -15.635 1.00 1.00 MEMB H +ATOM 18409 O31 POPC 86 -18.616 22.997 -15.178 1.00 1.00 MEMB O +ATOM 18410 C31 POPC 86 -18.091 23.179 -14.035 1.00 1.00 MEMB C +ATOM 18411 O32 POPC 86 -17.753 24.230 -13.524 1.00 1.00 MEMB O +ATOM 18412 C32 POPC 86 -17.894 21.858 -13.420 1.00 1.00 MEMB C +ATOM 18413 H2X POPC 86 -18.101 20.943 -13.996 1.00 1.00 MEMB H +ATOM 18414 H2Y POPC 86 -18.445 21.796 -12.532 1.00 1.00 MEMB H +ATOM 18415 C23 POPC 86 -14.956 25.558 -13.697 1.00 1.00 MEMB C +ATOM 18416 H3R POPC 86 -13.922 25.476 -13.300 1.00 1.00 MEMB H +ATOM 18417 H3S POPC 86 -15.365 24.525 -13.693 1.00 1.00 MEMB H +ATOM 18418 C24 POPC 86 -15.753 26.478 -12.751 1.00 1.00 MEMB C +ATOM 18419 H4R POPC 86 -16.786 26.617 -13.139 1.00 1.00 MEMB H +ATOM 18420 H4S POPC 86 -15.243 27.465 -12.768 1.00 1.00 MEMB H +ATOM 18421 C25 POPC 86 -15.793 25.962 -11.291 1.00 1.00 MEMB C +ATOM 18422 H5R POPC 86 -14.742 25.742 -11.010 1.00 1.00 MEMB H +ATOM 18423 H5S POPC 86 -16.357 25.001 -11.260 1.00 1.00 MEMB H +ATOM 18424 C26 POPC 86 -16.271 26.962 -10.213 1.00 1.00 MEMB C +ATOM 18425 H6R POPC 86 -17.318 27.273 -10.234 1.00 1.00 MEMB H +ATOM 18426 H6S POPC 86 -15.803 27.942 -10.417 1.00 1.00 MEMB H +ATOM 18427 C27 POPC 86 -16.029 26.496 -8.736 1.00 1.00 MEMB C +ATOM 18428 H7R POPC 86 -16.259 27.444 -8.150 1.00 1.00 MEMB H +ATOM 18429 H7S POPC 86 -14.961 26.321 -8.606 1.00 1.00 MEMB H +ATOM 18430 C28 POPC 86 -16.692 25.180 -8.199 1.00 1.00 MEMB C +ATOM 18431 H8R POPC 86 -16.429 24.732 -7.278 1.00 1.00 MEMB H +ATOM 18432 H8S POPC 86 -16.925 24.443 -9.056 1.00 1.00 MEMB H +ATOM 18433 C29 POPC 86 -17.983 25.857 -8.196 1.00 1.00 MEMB C +ATOM 18434 H91 POPC 86 -18.265 26.206 -9.097 1.00 1.00 MEMB H +ATOM 18435 C210 POPC 86 -18.784 25.939 -7.134 1.00 1.00 MEMB C +ATOM 18436 H101 POPC 86 -19.661 26.364 -7.549 1.00 1.00 MEMB H +ATOM 18437 C211 POPC 86 -18.634 25.150 -5.857 1.00 1.00 MEMB C +ATOM 18438 H11R POPC 86 -19.423 25.682 -5.284 1.00 1.00 MEMB H +ATOM 18439 H11S POPC 86 -17.687 25.348 -5.346 1.00 1.00 MEMB H +ATOM 18440 C212 POPC 86 -19.114 23.759 -5.577 1.00 1.00 MEMB C +ATOM 18441 H12R POPC 86 -18.879 23.077 -6.421 1.00 1.00 MEMB H +ATOM 18442 H12S POPC 86 -20.226 23.711 -5.431 1.00 1.00 MEMB H +ATOM 18443 C213 POPC 86 -18.578 23.326 -4.227 1.00 1.00 MEMB C +ATOM 18444 H13R POPC 86 -19.180 22.552 -3.763 1.00 1.00 MEMB H +ATOM 18445 H13S POPC 86 -18.616 24.178 -3.521 1.00 1.00 MEMB H +ATOM 18446 C214 POPC 86 -17.394 22.401 -4.296 1.00 1.00 MEMB C +ATOM 18447 H14R POPC 86 -16.618 22.917 -4.877 1.00 1.00 MEMB H +ATOM 18448 H14S POPC 86 -17.614 21.447 -4.828 1.00 1.00 MEMB H +ATOM 18449 C215 POPC 86 -17.057 21.915 -2.898 1.00 1.00 MEMB C +ATOM 18450 H15R POPC 86 -16.450 20.993 -3.012 1.00 1.00 MEMB H +ATOM 18451 H15S POPC 86 -17.959 21.624 -2.302 1.00 1.00 MEMB H +ATOM 18452 C216 POPC 86 -16.258 22.982 -2.186 1.00 1.00 MEMB C +ATOM 18453 H16R POPC 86 -15.907 23.742 -2.920 1.00 1.00 MEMB H +ATOM 18454 H16S POPC 86 -15.388 22.457 -1.744 1.00 1.00 MEMB H +ATOM 18455 C217 POPC 86 -17.041 23.671 -1.082 1.00 1.00 MEMB C +ATOM 18456 H17R POPC 86 -17.366 22.857 -0.395 1.00 1.00 MEMB H +ATOM 18457 H17S POPC 86 -17.954 24.140 -1.513 1.00 1.00 MEMB H +ATOM 18458 C218 POPC 86 -16.210 24.732 -0.354 1.00 1.00 MEMB C +ATOM 18459 H18R POPC 86 -15.328 24.269 0.134 1.00 1.00 MEMB H +ATOM 18460 H18S POPC 86 -16.785 25.260 0.429 1.00 1.00 MEMB H +ATOM 18461 H18T POPC 86 -15.872 25.507 -1.072 1.00 1.00 MEMB H +ATOM 18462 C33 POPC 86 -16.653 22.021 -12.662 1.00 1.00 MEMB C +ATOM 18463 H3X POPC 86 -16.866 22.604 -11.709 1.00 1.00 MEMB H +ATOM 18464 H3Y POPC 86 -15.841 22.510 -13.232 1.00 1.00 MEMB H +ATOM 18465 C34 POPC 86 -16.162 20.719 -12.286 1.00 1.00 MEMB C +ATOM 18466 H4X POPC 86 -15.761 20.136 -13.145 1.00 1.00 MEMB H +ATOM 18467 H4Y POPC 86 -16.948 20.065 -11.800 1.00 1.00 MEMB H +ATOM 18468 C35 POPC 86 -15.133 21.222 -11.284 1.00 1.00 MEMB C +ATOM 18469 H5X POPC 86 -15.164 20.213 -11.027 1.00 1.00 MEMB H +ATOM 18470 H5Y POPC 86 -15.571 21.742 -10.413 1.00 1.00 MEMB H +ATOM 18471 C36 POPC 86 -13.789 21.886 -11.745 1.00 1.00 MEMB C +ATOM 18472 H6X POPC 86 -14.077 22.949 -11.846 1.00 1.00 MEMB H +ATOM 18473 H6Y POPC 86 -13.526 21.437 -12.728 1.00 1.00 MEMB H +ATOM 18474 C37 POPC 86 -12.470 21.912 -10.882 1.00 1.00 MEMB C +ATOM 18475 H7X POPC 86 -11.614 22.442 -11.346 1.00 1.00 MEMB H +ATOM 18476 H7Y POPC 86 -11.981 20.923 -10.808 1.00 1.00 MEMB H +ATOM 18477 C38 POPC 86 -12.565 22.605 -9.533 1.00 1.00 MEMB C +ATOM 18478 H8X POPC 86 -11.643 22.449 -8.935 1.00 1.00 MEMB H +ATOM 18479 H8Y POPC 86 -13.441 22.386 -8.957 1.00 1.00 MEMB H +ATOM 18480 C39 POPC 86 -13.017 24.010 -9.462 1.00 1.00 MEMB C +ATOM 18481 H9X POPC 86 -14.125 24.044 -9.643 1.00 1.00 MEMB H +ATOM 18482 H9Y POPC 86 -12.463 24.467 -10.298 1.00 1.00 MEMB H +ATOM 18483 C310 POPC 86 -12.660 24.506 -8.050 1.00 1.00 MEMB C +ATOM 18484 H10X POPC 86 -12.708 25.603 -8.153 1.00 1.00 MEMB H +ATOM 18485 H10Y POPC 86 -11.612 24.209 -7.804 1.00 1.00 MEMB H +ATOM 18486 C311 POPC 86 -13.558 24.042 -6.870 1.00 1.00 MEMB C +ATOM 18487 H11X POPC 86 -14.535 23.663 -7.233 1.00 1.00 MEMB H +ATOM 18488 H11Y POPC 86 -13.771 24.933 -6.234 1.00 1.00 MEMB H +ATOM 18489 C312 POPC 86 -12.889 23.003 -5.945 1.00 1.00 MEMB C +ATOM 18490 H12X POPC 86 -12.048 23.511 -5.427 1.00 1.00 MEMB H +ATOM 18491 H12Y POPC 86 -12.450 22.191 -6.552 1.00 1.00 MEMB H +ATOM 18492 C313 POPC 86 -13.847 22.360 -4.923 1.00 1.00 MEMB C +ATOM 18493 H13X POPC 86 -14.641 21.805 -5.473 1.00 1.00 MEMB H +ATOM 18494 H13Y POPC 86 -14.354 23.157 -4.341 1.00 1.00 MEMB H +ATOM 18495 C314 POPC 86 -13.171 21.357 -3.967 1.00 1.00 MEMB C +ATOM 18496 H14X POPC 86 -12.685 20.564 -4.576 1.00 1.00 MEMB H +ATOM 18497 H14Y POPC 86 -13.952 20.863 -3.344 1.00 1.00 MEMB H +ATOM 18498 C315 POPC 86 -12.124 21.961 -3.016 1.00 1.00 MEMB C +ATOM 18499 H15X POPC 86 -11.281 22.370 -3.615 1.00 1.00 MEMB H +ATOM 18500 H15Y POPC 86 -11.716 21.132 -2.391 1.00 1.00 MEMB H +ATOM 18501 C316 POPC 86 -12.668 23.055 -2.095 1.00 1.00 MEMB C +ATOM 18502 H16X POPC 86 -13.383 22.621 -1.365 1.00 1.00 MEMB H +ATOM 18503 H16Y POPC 86 -13.200 23.841 -2.673 1.00 1.00 MEMB H +ATOM 18504 H16Z POPC 86 -11.848 23.538 -1.525 1.00 1.00 MEMB H +ATOM 18505 N POPC 87 13.390 -26.757 -20.329 1.00 1.00 MEMB N +ATOM 18506 C12 POPC 87 12.675 -25.432 -20.081 1.00 1.00 MEMB C +ATOM 18507 H12A POPC 87 11.802 -25.347 -20.723 1.00 1.00 MEMB H +ATOM 18508 H12B POPC 87 13.328 -24.607 -20.387 1.00 1.00 MEMB H +ATOM 18509 C13 POPC 87 12.481 -27.925 -20.114 1.00 1.00 MEMB C +ATOM 18510 H13A POPC 87 11.554 -27.847 -20.671 1.00 1.00 MEMB H +ATOM 18511 H13B POPC 87 12.972 -28.855 -20.391 1.00 1.00 MEMB H +ATOM 18512 H13C POPC 87 12.232 -27.981 -19.055 1.00 1.00 MEMB H +ATOM 18513 C14 POPC 87 13.891 -26.701 -21.730 1.00 1.00 MEMB C +ATOM 18514 H14A POPC 87 14.719 -26.000 -21.773 1.00 1.00 MEMB H +ATOM 18515 H14B POPC 87 14.254 -27.662 -22.058 1.00 1.00 MEMB H +ATOM 18516 H14C POPC 87 13.144 -26.334 -22.423 1.00 1.00 MEMB H +ATOM 18517 C15 POPC 87 14.575 -26.945 -19.425 1.00 1.00 MEMB C +ATOM 18518 H15A POPC 87 14.258 -26.836 -18.384 1.00 1.00 MEMB H +ATOM 18519 H15B POPC 87 15.321 -26.163 -19.557 1.00 1.00 MEMB H +ATOM 18520 H15C POPC 87 15.043 -27.908 -19.560 1.00 1.00 MEMB H +ATOM 18521 C11 POPC 87 12.210 -25.057 -18.664 1.00 1.00 MEMB C +ATOM 18522 H11A POPC 87 11.443 -25.774 -18.303 1.00 1.00 MEMB H +ATOM 18523 H11B POPC 87 11.695 -24.065 -18.746 1.00 1.00 MEMB H +ATOM 18524 P POPC 87 14.389 -23.849 -17.851 1.00 1.00 MEMB P +ATOM 18525 O13 POPC 87 14.231 -23.156 -19.146 1.00 1.00 MEMB O +ATOM 18526 O14 POPC 87 15.699 -24.429 -17.542 1.00 1.00 MEMB O +ATOM 18527 O12 POPC 87 13.311 -25.020 -17.757 1.00 1.00 MEMB O +ATOM 18528 O11 POPC 87 13.946 -22.879 -16.742 1.00 1.00 MEMB O +ATOM 18529 C1 POPC 87 12.628 -22.894 -16.270 1.00 1.00 MEMB C +ATOM 18530 HA POPC 87 12.298 -23.847 -15.799 1.00 1.00 MEMB H +ATOM 18531 HB POPC 87 11.892 -22.546 -17.050 1.00 1.00 MEMB H +ATOM 18532 C2 POPC 87 12.718 -21.933 -15.145 1.00 1.00 MEMB C +ATOM 18533 HS POPC 87 12.721 -20.951 -15.712 1.00 1.00 MEMB H +ATOM 18534 O21 POPC 87 13.723 -22.224 -14.142 1.00 1.00 MEMB O +ATOM 18535 C21 POPC 87 14.374 -21.123 -13.940 1.00 1.00 MEMB C +ATOM 18536 O22 POPC 87 14.396 -20.207 -14.729 1.00 1.00 MEMB O +ATOM 18537 C22 POPC 87 15.114 -21.092 -12.611 1.00 1.00 MEMB C +ATOM 18538 H2R POPC 87 15.354 -20.046 -12.321 1.00 1.00 MEMB H +ATOM 18539 H2S POPC 87 16.064 -21.587 -12.894 1.00 1.00 MEMB H +ATOM 18540 C3 POPC 87 11.494 -21.931 -14.397 1.00 1.00 MEMB C +ATOM 18541 HX POPC 87 10.777 -21.975 -15.244 1.00 1.00 MEMB H +ATOM 18542 HY POPC 87 11.546 -20.999 -13.779 1.00 1.00 MEMB H +ATOM 18543 O31 POPC 87 11.298 -23.035 -13.585 1.00 1.00 MEMB O +ATOM 18544 C31 POPC 87 10.068 -23.017 -13.103 1.00 1.00 MEMB C +ATOM 18545 O32 POPC 87 9.219 -22.241 -13.441 1.00 1.00 MEMB O +ATOM 18546 C32 POPC 87 9.879 -24.084 -12.088 1.00 1.00 MEMB C +ATOM 18547 H2X POPC 87 8.948 -24.640 -12.279 1.00 1.00 MEMB H +ATOM 18548 H2Y POPC 87 9.869 -23.631 -11.074 1.00 1.00 MEMB H +ATOM 18549 C23 POPC 87 14.458 -21.838 -11.426 1.00 1.00 MEMB C +ATOM 18550 H3R POPC 87 15.282 -22.027 -10.696 1.00 1.00 MEMB H +ATOM 18551 H3S POPC 87 14.068 -22.821 -11.768 1.00 1.00 MEMB H +ATOM 18552 C24 POPC 87 13.379 -21.065 -10.642 1.00 1.00 MEMB C +ATOM 18553 H4R POPC 87 12.452 -20.947 -11.245 1.00 1.00 MEMB H +ATOM 18554 H4S POPC 87 13.768 -20.050 -10.413 1.00 1.00 MEMB H +ATOM 18555 C25 POPC 87 13.075 -21.765 -9.302 1.00 1.00 MEMB C +ATOM 18556 H5R POPC 87 14.033 -21.972 -8.779 1.00 1.00 MEMB H +ATOM 18557 H5S POPC 87 12.595 -22.746 -9.522 1.00 1.00 MEMB H +ATOM 18558 C26 POPC 87 12.145 -21.009 -8.340 1.00 1.00 MEMB C +ATOM 18559 H6R POPC 87 11.786 -21.718 -7.568 1.00 1.00 MEMB H +ATOM 18560 H6S POPC 87 11.238 -20.732 -8.873 1.00 1.00 MEMB H +ATOM 18561 C27 POPC 87 12.696 -19.746 -7.652 1.00 1.00 MEMB C +ATOM 18562 H7R POPC 87 11.818 -19.254 -7.167 1.00 1.00 MEMB H +ATOM 18563 H7S POPC 87 13.103 -19.021 -8.390 1.00 1.00 MEMB H +ATOM 18564 C28 POPC 87 13.764 -20.038 -6.586 1.00 1.00 MEMB C +ATOM 18565 H8R POPC 87 14.067 -19.057 -6.142 1.00 1.00 MEMB H +ATOM 18566 H8S POPC 87 14.672 -20.447 -7.071 1.00 1.00 MEMB H +ATOM 18567 C29 POPC 87 13.237 -21.055 -5.598 1.00 1.00 MEMB C +ATOM 18568 H91 POPC 87 12.843 -21.993 -5.984 1.00 1.00 MEMB H +ATOM 18569 C210 POPC 87 13.096 -20.886 -4.305 1.00 1.00 MEMB C +ATOM 18570 H101 POPC 87 12.632 -21.625 -3.635 1.00 1.00 MEMB H +ATOM 18571 C211 POPC 87 13.447 -19.650 -3.652 1.00 1.00 MEMB C +ATOM 18572 H11R POPC 87 14.200 -18.978 -4.127 1.00 1.00 MEMB H +ATOM 18573 H11S POPC 87 13.968 -20.018 -2.741 1.00 1.00 MEMB H +ATOM 18574 C212 POPC 87 12.081 -18.913 -3.489 1.00 1.00 MEMB C +ATOM 18575 H12R POPC 87 11.680 -18.512 -4.432 1.00 1.00 MEMB H +ATOM 18576 H12S POPC 87 12.212 -17.892 -3.149 1.00 1.00 MEMB H +ATOM 18577 C213 POPC 87 11.027 -19.516 -2.508 1.00 1.00 MEMB C +ATOM 18578 H13R POPC 87 10.453 -20.219 -3.127 1.00 1.00 MEMB H +ATOM 18579 H13S POPC 87 10.404 -18.670 -2.198 1.00 1.00 MEMB H +ATOM 18580 C214 POPC 87 11.299 -20.151 -1.118 1.00 1.00 MEMB C +ATOM 18581 H14R POPC 87 11.309 -19.370 -0.316 1.00 1.00 MEMB H +ATOM 18582 H14S POPC 87 12.225 -20.758 -1.138 1.00 1.00 MEMB H +ATOM 18583 C215 POPC 87 10.283 -21.186 -0.678 1.00 1.00 MEMB C +ATOM 18584 H15R POPC 87 9.274 -20.741 -0.763 1.00 1.00 MEMB H +ATOM 18585 H15S POPC 87 10.397 -21.511 0.382 1.00 1.00 MEMB H +ATOM 18586 C216 POPC 87 10.475 -22.418 -1.550 1.00 1.00 MEMB C +ATOM 18587 H16R POPC 87 11.267 -23.072 -1.199 1.00 1.00 MEMB H +ATOM 18588 H16S POPC 87 10.599 -22.143 -2.627 1.00 1.00 MEMB H +ATOM 18589 C217 POPC 87 9.262 -23.233 -1.490 1.00 1.00 MEMB C +ATOM 18590 H17R POPC 87 8.742 -22.356 -1.937 1.00 1.00 MEMB H +ATOM 18591 H17S POPC 87 8.880 -23.448 -0.463 1.00 1.00 MEMB H +ATOM 18592 C218 POPC 87 9.148 -24.439 -2.393 1.00 1.00 MEMB C +ATOM 18593 H18R POPC 87 9.068 -24.116 -3.457 1.00 1.00 MEMB H +ATOM 18594 H18S POPC 87 8.227 -25.003 -2.118 1.00 1.00 MEMB H +ATOM 18595 H18T POPC 87 10.002 -25.108 -2.278 1.00 1.00 MEMB H +ATOM 18596 C33 POPC 87 10.999 -25.040 -12.379 1.00 1.00 MEMB C +ATOM 18597 H3X POPC 87 11.941 -24.494 -12.118 1.00 1.00 MEMB H +ATOM 18598 H3Y POPC 87 10.997 -25.274 -13.480 1.00 1.00 MEMB H +ATOM 18599 C34 POPC 87 10.932 -26.342 -11.646 1.00 1.00 MEMB C +ATOM 18600 H4X POPC 87 10.480 -27.069 -12.358 1.00 1.00 MEMB H +ATOM 18601 H4Y POPC 87 10.263 -26.277 -10.762 1.00 1.00 MEMB H +ATOM 18602 C35 POPC 87 12.372 -26.658 -11.241 1.00 1.00 MEMB C +ATOM 18603 H5X POPC 87 13.051 -26.254 -12.036 1.00 1.00 MEMB H +ATOM 18604 H5Y POPC 87 12.545 -27.747 -11.182 1.00 1.00 MEMB H +ATOM 18605 C36 POPC 87 12.764 -25.964 -9.926 1.00 1.00 MEMB C +ATOM 18606 H6X POPC 87 12.126 -26.320 -9.089 1.00 1.00 MEMB H +ATOM 18607 H6Y POPC 87 12.573 -24.873 -10.040 1.00 1.00 MEMB H +ATOM 18608 C37 POPC 87 14.257 -26.123 -9.606 1.00 1.00 MEMB C +ATOM 18609 H7X POPC 87 14.818 -25.948 -10.551 1.00 1.00 MEMB H +ATOM 18610 H7Y POPC 87 14.476 -27.160 -9.278 1.00 1.00 MEMB H +ATOM 18611 C38 POPC 87 14.782 -25.112 -8.575 1.00 1.00 MEMB C +ATOM 18612 H8X POPC 87 14.692 -24.091 -9.007 1.00 1.00 MEMB H +ATOM 18613 H8Y POPC 87 15.865 -25.303 -8.402 1.00 1.00 MEMB H +ATOM 18614 C39 POPC 87 14.083 -25.181 -7.214 1.00 1.00 MEMB C +ATOM 18615 H9X POPC 87 12.988 -25.008 -7.314 1.00 1.00 MEMB H +ATOM 18616 H9Y POPC 87 14.481 -24.367 -6.566 1.00 1.00 MEMB H +ATOM 18617 C310 POPC 87 14.336 -26.524 -6.519 1.00 1.00 MEMB C +ATOM 18618 H10X POPC 87 15.385 -26.518 -6.146 1.00 1.00 MEMB H +ATOM 18619 H10Y POPC 87 14.244 -27.372 -7.233 1.00 1.00 MEMB H +ATOM 18620 C311 POPC 87 13.347 -26.785 -5.381 1.00 1.00 MEMB C +ATOM 18621 H11X POPC 87 13.548 -27.792 -4.952 1.00 1.00 MEMB H +ATOM 18622 H11Y POPC 87 12.322 -26.811 -5.817 1.00 1.00 MEMB H +ATOM 18623 C312 POPC 87 13.412 -25.699 -4.299 1.00 1.00 MEMB C +ATOM 18624 H12X POPC 87 13.041 -24.744 -4.736 1.00 1.00 MEMB H +ATOM 18625 H12Y POPC 87 14.473 -25.541 -4.005 1.00 1.00 MEMB H +ATOM 18626 C313 POPC 87 12.585 -26.036 -3.054 1.00 1.00 MEMB C +ATOM 18627 H13X POPC 87 12.858 -27.037 -2.663 1.00 1.00 MEMB H +ATOM 18628 H13Y POPC 87 11.513 -26.074 -3.356 1.00 1.00 MEMB H +ATOM 18629 C314 POPC 87 12.687 -24.987 -1.944 1.00 1.00 MEMB C +ATOM 18630 H14X POPC 87 11.909 -25.192 -1.171 1.00 1.00 MEMB H +ATOM 18631 H14Y POPC 87 12.477 -23.999 -2.412 1.00 1.00 MEMB H +ATOM 18632 C315 POPC 87 14.016 -24.829 -1.212 1.00 1.00 MEMB C +ATOM 18633 H15X POPC 87 14.747 -24.384 -1.924 1.00 1.00 MEMB H +ATOM 18634 H15Y POPC 87 14.413 -25.819 -0.890 1.00 1.00 MEMB H +ATOM 18635 C316 POPC 87 13.801 -23.916 0.004 1.00 1.00 MEMB C +ATOM 18636 H16X POPC 87 12.994 -23.186 -0.171 1.00 1.00 MEMB H +ATOM 18637 H16Y POPC 87 14.669 -23.275 0.231 1.00 1.00 MEMB H +ATOM 18638 H16Z POPC 87 13.552 -24.526 0.901 1.00 1.00 MEMB H +ATOM 18639 N POPC 88 -35.687 -6.017 -17.342 1.00 1.00 MEMB N +ATOM 18640 C12 POPC 88 -34.302 -5.898 -17.974 1.00 1.00 MEMB C +ATOM 18641 H12A POPC 88 -33.719 -6.576 -17.416 1.00 1.00 MEMB H +ATOM 18642 H12B POPC 88 -33.913 -4.900 -17.785 1.00 1.00 MEMB H +ATOM 18643 C13 POPC 88 -36.696 -5.626 -18.334 1.00 1.00 MEMB C +ATOM 18644 H13A POPC 88 -36.301 -4.754 -18.848 1.00 1.00 MEMB H +ATOM 18645 H13B POPC 88 -36.739 -6.425 -19.071 1.00 1.00 MEMB H +ATOM 18646 H13C POPC 88 -37.644 -5.449 -17.861 1.00 1.00 MEMB H +ATOM 18647 C14 POPC 88 -36.032 -7.348 -16.851 1.00 1.00 MEMB C +ATOM 18648 H14A POPC 88 -37.020 -7.455 -16.429 1.00 1.00 MEMB H +ATOM 18649 H14B POPC 88 -35.977 -8.085 -17.631 1.00 1.00 MEMB H +ATOM 18650 H14C POPC 88 -35.334 -7.704 -16.090 1.00 1.00 MEMB H +ATOM 18651 C15 POPC 88 -35.747 -5.217 -16.078 1.00 1.00 MEMB C +ATOM 18652 H15A POPC 88 -36.720 -5.346 -15.615 1.00 1.00 MEMB H +ATOM 18653 H15B POPC 88 -35.553 -4.172 -16.239 1.00 1.00 MEMB H +ATOM 18654 H15C POPC 88 -35.032 -5.594 -15.343 1.00 1.00 MEMB H +ATOM 18655 C11 POPC 88 -33.870 -6.229 -19.446 1.00 1.00 MEMB C +ATOM 18656 H11A POPC 88 -34.151 -7.113 -19.906 1.00 1.00 MEMB H +ATOM 18657 H11B POPC 88 -32.763 -6.398 -19.521 1.00 1.00 MEMB H +ATOM 18658 P POPC 88 -33.839 -4.188 -20.888 1.00 1.00 MEMB P +ATOM 18659 O13 POPC 88 -34.957 -3.243 -20.975 1.00 1.00 MEMB O +ATOM 18660 O14 POPC 88 -32.880 -4.403 -22.002 1.00 1.00 MEMB O +ATOM 18661 O12 POPC 88 -34.499 -5.485 -20.429 1.00 1.00 MEMB O +ATOM 18662 O11 POPC 88 -33.070 -3.855 -19.566 1.00 1.00 MEMB O +ATOM 18663 C1 POPC 88 -31.695 -3.609 -19.640 1.00 1.00 MEMB C +ATOM 18664 HA POPC 88 -31.587 -2.547 -19.887 1.00 1.00 MEMB H +ATOM 18665 HB POPC 88 -31.145 -4.251 -20.386 1.00 1.00 MEMB H +ATOM 18666 C2 POPC 88 -31.084 -3.948 -18.304 1.00 1.00 MEMB C +ATOM 18667 HS POPC 88 -29.998 -3.943 -18.501 1.00 1.00 MEMB H +ATOM 18668 O21 POPC 88 -31.547 -5.228 -18.006 1.00 1.00 MEMB O +ATOM 18669 C21 POPC 88 -30.727 -5.834 -17.283 1.00 1.00 MEMB C +ATOM 18670 O22 POPC 88 -29.565 -5.506 -17.053 1.00 1.00 MEMB O +ATOM 18671 C22 POPC 88 -31.541 -6.982 -16.855 1.00 1.00 MEMB C +ATOM 18672 H2R POPC 88 -32.581 -6.797 -16.657 1.00 1.00 MEMB H +ATOM 18673 H2S POPC 88 -31.600 -7.770 -17.634 1.00 1.00 MEMB H +ATOM 18674 C3 POPC 88 -31.493 -3.005 -17.143 1.00 1.00 MEMB C +ATOM 18675 HX POPC 88 -32.567 -3.222 -16.943 1.00 1.00 MEMB H +ATOM 18676 HY POPC 88 -31.415 -1.963 -17.505 1.00 1.00 MEMB H +ATOM 18677 O31 POPC 88 -30.633 -3.154 -15.989 1.00 1.00 MEMB O +ATOM 18678 C31 POPC 88 -31.178 -3.704 -14.893 1.00 1.00 MEMB C +ATOM 18679 O32 POPC 88 -32.353 -3.985 -14.771 1.00 1.00 MEMB O +ATOM 18680 C32 POPC 88 -30.118 -3.890 -13.809 1.00 1.00 MEMB C +ATOM 18681 H2X POPC 88 -29.914 -2.924 -13.425 1.00 1.00 MEMB H +ATOM 18682 H2Y POPC 88 -29.135 -4.083 -14.239 1.00 1.00 MEMB H +ATOM 18683 C23 POPC 88 -31.364 -7.283 -15.435 1.00 1.00 MEMB C +ATOM 18684 H3R POPC 88 -32.098 -6.715 -14.831 1.00 1.00 MEMB H +ATOM 18685 H3S POPC 88 -30.520 -6.901 -14.851 1.00 1.00 MEMB H +ATOM 18686 C24 POPC 88 -31.402 -8.765 -15.434 1.00 1.00 MEMB C +ATOM 18687 H4R POPC 88 -30.687 -9.401 -15.899 1.00 1.00 MEMB H +ATOM 18688 H4S POPC 88 -32.136 -9.155 -16.142 1.00 1.00 MEMB H +ATOM 18689 C25 POPC 88 -31.604 -8.961 -14.016 1.00 1.00 MEMB C +ATOM 18690 H5R POPC 88 -31.142 -8.203 -13.348 1.00 1.00 MEMB H +ATOM 18691 H5S POPC 88 -31.415 -9.975 -13.601 1.00 1.00 MEMB H +ATOM 18692 C26 POPC 88 -33.027 -8.690 -14.074 1.00 1.00 MEMB C +ATOM 18693 H6R POPC 88 -33.127 -9.625 -14.659 1.00 1.00 MEMB H +ATOM 18694 H6S POPC 88 -33.520 -7.924 -14.683 1.00 1.00 MEMB H +ATOM 18695 C27 POPC 88 -33.423 -8.525 -12.691 1.00 1.00 MEMB C +ATOM 18696 H7R POPC 88 -32.738 -8.373 -11.858 1.00 1.00 MEMB H +ATOM 18697 H7S POPC 88 -33.216 -9.605 -12.664 1.00 1.00 MEMB H +ATOM 18698 C28 POPC 88 -34.781 -7.782 -12.500 1.00 1.00 MEMB C +ATOM 18699 H8R POPC 88 -35.430 -8.113 -11.678 1.00 1.00 MEMB H +ATOM 18700 H8S POPC 88 -35.512 -7.771 -13.314 1.00 1.00 MEMB H +ATOM 18701 C29 POPC 88 -34.307 -6.465 -12.125 1.00 1.00 MEMB C +ATOM 18702 H91 POPC 88 -33.655 -6.071 -12.911 1.00 1.00 MEMB H +ATOM 18703 C210 POPC 88 -34.349 -5.945 -10.892 1.00 1.00 MEMB C +ATOM 18704 H101 POPC 88 -33.825 -5.003 -10.770 1.00 1.00 MEMB H +ATOM 18705 C211 POPC 88 -34.879 -6.501 -9.582 1.00 1.00 MEMB C +ATOM 18706 H11R POPC 88 -35.795 -7.123 -9.644 1.00 1.00 MEMB H +ATOM 18707 H11S POPC 88 -35.203 -5.649 -8.950 1.00 1.00 MEMB H +ATOM 18708 C212 POPC 88 -33.725 -7.225 -8.852 1.00 1.00 MEMB C +ATOM 18709 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18756 H11Y POPC 88 -34.479 -4.881 -5.224 1.00 1.00 MEMB H +ATOM 18757 C312 POPC 88 -34.430 -3.148 -4.000 1.00 1.00 MEMB C +ATOM 18758 H12X POPC 88 -35.310 -3.603 -3.490 1.00 1.00 MEMB H +ATOM 18759 H12Y POPC 88 -34.787 -2.349 -4.684 1.00 1.00 MEMB H +ATOM 18760 C313 POPC 88 -33.588 -2.542 -2.912 1.00 1.00 MEMB C +ATOM 18761 H13X POPC 88 -32.732 -1.979 -3.356 1.00 1.00 MEMB H +ATOM 18762 H13Y POPC 88 -33.161 -3.376 -2.297 1.00 1.00 MEMB H +ATOM 18763 C314 POPC 88 -34.470 -1.689 -2.010 1.00 1.00 MEMB C +ATOM 18764 H14X POPC 88 -35.413 -2.206 -1.724 1.00 1.00 MEMB H +ATOM 18765 H14Y POPC 88 -34.678 -0.676 -2.418 1.00 1.00 MEMB H +ATOM 18766 C315 POPC 88 -33.729 -1.520 -0.755 1.00 1.00 MEMB C +ATOM 18767 H15X POPC 88 -33.835 -2.467 -0.179 1.00 1.00 MEMB H +ATOM 18768 H15Y POPC 88 -34.162 -0.675 -0.155 1.00 1.00 MEMB H +ATOM 18769 C316 POPC 88 -32.268 -1.311 -1.078 1.00 1.00 MEMB C +ATOM 18770 H16X POPC 88 -31.584 -2.156 -0.851 1.00 1.00 MEMB H +ATOM 18771 H16Y POPC 88 -32.185 -0.675 -0.276 1.00 1.00 MEMB H +ATOM 18772 H16Z POPC 88 -31.879 -0.530 -1.750 1.00 1.00 MEMB H +ATOM 18773 N POPC 89 -21.427 -18.450 -20.082 1.00 1.00 MEMB N +ATOM 18774 C12 POPC 89 -22.088 -18.772 -18.740 1.00 1.00 MEMB C +ATOM 18775 H12A POPC 89 -21.944 -17.913 -18.091 1.00 1.00 MEMB H +ATOM 18776 H12B POPC 89 -21.566 -19.609 -18.292 1.00 1.00 MEMB H +ATOM 18777 C13 POPC 89 -21.888 -17.139 -20.640 1.00 1.00 MEMB C +ATOM 18778 H13A POPC 89 -21.246 -16.810 -21.453 1.00 1.00 MEMB H +ATOM 18779 H13B POPC 89 -22.910 -17.217 -20.993 1.00 1.00 MEMB H +ATOM 18780 H13C POPC 89 -21.875 -16.355 -19.888 1.00 1.00 MEMB H +ATOM 18781 C14 POPC 89 -19.947 -18.341 -19.817 1.00 1.00 MEMB C +ATOM 18782 H14A POPC 89 -19.745 -17.738 -18.937 1.00 1.00 MEMB H +ATOM 18783 H14B POPC 89 -19.493 -19.310 -19.638 1.00 1.00 MEMB H +ATOM 18784 H14C POPC 89 -19.418 -17.900 -20.649 1.00 1.00 MEMB H +ATOM 18785 C15 POPC 89 -21.685 -19.522 -21.096 1.00 1.00 MEMB C +ATOM 18786 H15A POPC 89 -21.755 -19.138 -22.119 1.00 1.00 MEMB H 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H8R POPC 89 -19.323 -20.773 -8.436 1.00 1.00 MEMB H +ATOM 18834 H8S POPC 89 -20.037 -19.420 -9.355 1.00 1.00 MEMB H +ATOM 18835 C29 POPC 89 -18.030 -18.973 -8.962 1.00 1.00 MEMB C +ATOM 18836 H91 POPC 89 -18.561 -18.169 -8.884 1.00 1.00 MEMB H +ATOM 18837 C210 POPC 89 -17.060 -18.889 -7.980 1.00 1.00 MEMB C +ATOM 18838 H101 POPC 89 -16.422 -17.993 -7.933 1.00 1.00 MEMB H +ATOM 18839 C211 POPC 89 -17.159 -19.793 -6.874 1.00 1.00 MEMB C +ATOM 18840 H11R POPC 89 -16.102 -19.683 -6.513 1.00 1.00 MEMB H +ATOM 18841 H11S POPC 89 -17.364 -20.834 -7.173 1.00 1.00 MEMB H +ATOM 18842 C212 POPC 89 -18.050 -19.213 -5.845 1.00 1.00 MEMB C +ATOM 18843 H12R POPC 89 -17.649 -18.313 -5.293 1.00 1.00 MEMB H +ATOM 18844 H12S POPC 89 -18.055 -20.112 -5.188 1.00 1.00 MEMB H +ATOM 18845 C213 POPC 89 -19.526 -19.211 -5.963 1.00 1.00 MEMB C +ATOM 18846 H13R POPC 89 -19.905 -20.226 -6.180 1.00 1.00 MEMB H +ATOM 18847 H13S POPC 89 -19.944 -18.520 -6.695 1.00 1.00 MEMB H +ATOM 18848 C214 POPC 89 -20.041 -18.850 -4.600 1.00 1.00 MEMB C +ATOM 18849 H14R POPC 89 -21.102 -18.740 -4.929 1.00 1.00 MEMB H +ATOM 18850 H14S POPC 89 -19.705 -17.791 -4.423 1.00 1.00 MEMB H +ATOM 18851 C215 POPC 89 -19.672 -19.909 -3.392 1.00 1.00 MEMB C +ATOM 18852 H15R POPC 89 -18.616 -19.709 -3.356 1.00 1.00 MEMB H +ATOM 18853 H15S POPC 89 -19.953 -20.896 -3.796 1.00 1.00 MEMB H +ATOM 18854 C216 POPC 89 -20.198 -20.017 -1.857 1.00 1.00 MEMB C +ATOM 18855 H16R POPC 89 -21.156 -20.364 -2.206 1.00 1.00 MEMB H +ATOM 18856 H16S POPC 89 -20.197 -19.149 -1.175 1.00 1.00 MEMB H +ATOM 18857 C217 POPC 89 -20.105 -20.824 -0.543 1.00 1.00 MEMB C +ATOM 18858 H17R POPC 89 -19.034 -20.761 -0.284 1.00 1.00 MEMB H +ATOM 18859 H17S POPC 89 -20.517 -21.807 -0.832 1.00 1.00 MEMB H +ATOM 18860 C218 POPC 89 -20.897 -20.245 0.719 1.00 1.00 MEMB C +ATOM 18861 H18R POPC 89 -20.810 -20.949 1.566 1.00 1.00 MEMB H +ATOM 18862 H18S POPC 89 -21.984 -20.112 0.604 1.00 1.00 MEMB H +ATOM 18863 H18T POPC 89 -20.578 -19.235 1.065 1.00 1.00 MEMB H +ATOM 18864 C33 POPC 89 -26.045 -18.782 -11.584 1.00 1.00 MEMB C +ATOM 18865 H3X POPC 89 -27.031 -18.425 -11.964 1.00 1.00 MEMB H +ATOM 18866 H3Y POPC 89 -25.738 -18.091 -10.765 1.00 1.00 MEMB H +ATOM 18867 C34 POPC 89 -26.133 -20.178 -10.962 1.00 1.00 MEMB C +ATOM 18868 H4X POPC 89 -26.203 -20.939 -11.775 1.00 1.00 MEMB H +ATOM 18869 H4Y POPC 89 -27.070 -20.271 -10.369 1.00 1.00 MEMB H +ATOM 18870 C35 POPC 89 -24.921 -20.495 -10.059 1.00 1.00 MEMB C +ATOM 18871 H5X POPC 89 -23.992 -20.343 -10.653 1.00 1.00 MEMB H +ATOM 18872 H5Y POPC 89 -24.971 -21.572 -9.785 1.00 1.00 MEMB H +ATOM 18873 C36 POPC 89 -24.721 -19.676 -8.758 1.00 1.00 MEMB C +ATOM 18874 H6X POPC 89 -24.351 -18.654 -8.994 1.00 1.00 MEMB H +ATOM 18875 H6Y POPC 89 -23.914 -20.204 -8.197 1.00 1.00 MEMB H +ATOM 18876 C37 POPC 89 -25.924 -19.566 -7.815 1.00 1.00 MEMB C +ATOM 18877 H7X POPC 89 -26.331 -20.581 -7.613 1.00 1.00 MEMB H +ATOM 18878 H7Y POPC 89 -26.734 -18.941 -8.255 1.00 1.00 MEMB H +ATOM 18879 C38 POPC 89 -25.587 -18.926 -6.470 1.00 1.00 MEMB C +ATOM 18880 H8X POPC 89 -25.441 -17.832 -6.638 1.00 1.00 MEMB H +ATOM 18881 H8Y POPC 89 -24.632 -19.315 -6.050 1.00 1.00 MEMB H +ATOM 18882 C39 POPC 89 -26.756 -19.139 -5.497 1.00 1.00 MEMB C +ATOM 18883 H9X POPC 89 -26.642 -20.099 -4.945 1.00 1.00 MEMB H +ATOM 18884 H9Y POPC 89 -27.705 -19.173 -6.075 1.00 1.00 MEMB H +ATOM 18885 C310 POPC 89 -26.885 -17.985 -4.534 1.00 1.00 MEMB C +ATOM 18886 H10X POPC 89 -27.612 -18.212 -3.715 1.00 1.00 MEMB H +ATOM 18887 H10Y POPC 89 -27.301 -17.100 -5.072 1.00 1.00 MEMB H +ATOM 18888 C311 POPC 89 -25.501 -17.600 -4.026 1.00 1.00 MEMB C +ATOM 18889 H11X POPC 89 -24.828 -17.171 -4.789 1.00 1.00 MEMB H +ATOM 18890 H11Y POPC 89 -24.992 -18.433 -3.500 1.00 1.00 MEMB H +ATOM 18891 C312 POPC 89 -25.705 -16.501 -3.084 1.00 1.00 MEMB C +ATOM 18892 H12X POPC 89 -26.389 -17.056 -2.378 1.00 1.00 MEMB H +ATOM 18893 H12Y POPC 89 -26.272 -15.656 -3.527 1.00 1.00 MEMB H +ATOM 18894 C313 POPC 89 -24.457 -16.008 -2.350 1.00 1.00 MEMB C +ATOM 18895 H13X POPC 89 -24.256 -16.692 -1.537 1.00 1.00 MEMB H +ATOM 18896 H13Y POPC 89 -24.673 -15.303 -1.586 1.00 1.00 MEMB H +ATOM 18897 C314 POPC 89 -23.527 -14.964 -2.960 1.00 1.00 MEMB C +ATOM 18898 H14X POPC 89 -24.204 -14.199 -3.417 1.00 1.00 MEMB H +ATOM 18899 H14Y POPC 89 -22.884 -15.414 -3.734 1.00 1.00 MEMB H +ATOM 18900 C315 POPC 89 -22.680 -14.217 -1.900 1.00 1.00 MEMB C +ATOM 18901 H15X POPC 89 -22.185 -14.935 -1.205 1.00 1.00 MEMB H +ATOM 18902 H15Y POPC 89 -23.330 -13.553 -1.293 1.00 1.00 MEMB H +ATOM 18903 C316 POPC 89 -21.690 -13.255 -2.529 1.00 1.00 MEMB C +ATOM 18904 H16X POPC 89 -22.282 -12.463 -3.039 1.00 1.00 MEMB H +ATOM 18905 H16Y POPC 89 -21.059 -13.785 -3.271 1.00 1.00 MEMB H +ATOM 18906 H16Z POPC 89 -21.049 -12.778 -1.757 1.00 1.00 MEMB H +ATOM 18907 N POPC 90 22.116 21.398 -19.040 1.00 1.00 MEMB N +ATOM 18908 C12 POPC 90 23.505 20.831 -18.727 1.00 1.00 MEMB C +ATOM 18909 H12A POPC 90 23.482 20.291 -17.771 1.00 1.00 MEMB H +ATOM 18910 H12B POPC 90 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18926 P POPC 90 23.743 17.406 -18.945 1.00 1.00 MEMB P +ATOM 18927 O13 POPC 90 24.311 17.929 -17.684 1.00 1.00 MEMB O +ATOM 18928 O14 POPC 90 24.600 16.655 -19.891 1.00 1.00 MEMB O +ATOM 18929 O12 POPC 90 23.277 18.654 -19.779 1.00 1.00 MEMB O +ATOM 18930 O11 POPC 90 22.496 16.525 -18.596 1.00 1.00 MEMB O +ATOM 18931 C1 POPC 90 21.820 15.720 -19.562 1.00 1.00 MEMB C +ATOM 18932 HA POPC 90 22.523 15.091 -20.157 1.00 1.00 MEMB H +ATOM 18933 HB POPC 90 21.316 16.419 -20.262 1.00 1.00 MEMB H +ATOM 18934 C2 POPC 90 20.669 14.842 -18.905 1.00 1.00 MEMB C +ATOM 18935 HS POPC 90 19.873 14.695 -19.653 1.00 1.00 MEMB H +ATOM 18936 O21 POPC 90 20.164 15.404 -17.685 1.00 1.00 MEMB O +ATOM 18937 C21 POPC 90 19.920 16.673 -17.722 1.00 1.00 MEMB C +ATOM 18938 O22 POPC 90 19.723 17.339 -18.727 1.00 1.00 MEMB O +ATOM 18939 C22 POPC 90 19.698 17.163 -16.315 1.00 1.00 MEMB C +ATOM 18940 H2R POPC 90 20.685 17.148 -15.813 1.00 1.00 MEMB H +ATOM 18941 H2S POPC 90 19.010 16.464 -15.791 1.00 1.00 MEMB H +ATOM 18942 C3 POPC 90 21.073 13.442 -18.501 1.00 1.00 MEMB C +ATOM 18943 HX POPC 90 21.262 12.828 -19.394 1.00 1.00 MEMB H +ATOM 18944 HY POPC 90 20.378 12.869 -17.852 1.00 1.00 MEMB H +ATOM 18945 O31 POPC 90 22.251 13.679 -17.830 1.00 1.00 MEMB O +ATOM 18946 C31 POPC 90 22.188 13.756 -16.548 1.00 1.00 MEMB C +ATOM 18947 O32 POPC 90 21.281 13.465 -15.793 1.00 1.00 MEMB O +ATOM 18948 C32 POPC 90 23.372 14.422 -16.181 1.00 1.00 MEMB C +ATOM 18949 H2X POPC 90 23.889 14.792 -17.100 1.00 1.00 MEMB H +ATOM 18950 H2Y POPC 90 24.029 13.531 -15.956 1.00 1.00 MEMB H +ATOM 18951 C23 POPC 90 19.063 18.567 -16.348 1.00 1.00 MEMB C +ATOM 18952 H3R POPC 90 18.139 18.553 -16.972 1.00 1.00 MEMB H +ATOM 18953 H3S POPC 90 19.764 19.303 -16.797 1.00 1.00 MEMB H +ATOM 18954 C24 POPC 90 18.656 19.043 -14.955 1.00 1.00 MEMB C +ATOM 18955 H4R POPC 90 17.955 18.285 -14.538 1.00 1.00 MEMB H +ATOM 18956 H4S POPC 90 18.107 20.010 -15.033 1.00 1.00 MEMB H +ATOM 18957 C25 POPC 90 19.867 19.272 -14.044 1.00 1.00 MEMB C +ATOM 18958 H5R POPC 90 20.526 20.051 -14.479 1.00 1.00 MEMB H +ATOM 18959 H5S POPC 90 20.461 18.332 -13.959 1.00 1.00 MEMB H +ATOM 18960 C26 POPC 90 19.504 19.784 -12.661 1.00 1.00 MEMB C +ATOM 18961 H6R POPC 90 19.041 20.794 -12.683 1.00 1.00 MEMB H +ATOM 18962 H6S POPC 90 20.432 19.812 -12.042 1.00 1.00 MEMB H +ATOM 18963 C27 POPC 90 18.574 18.864 -11.928 1.00 1.00 MEMB C +ATOM 18964 H7R POPC 90 17.555 18.874 -12.391 1.00 1.00 MEMB H +ATOM 18965 H7S POPC 90 18.532 19.357 -10.937 1.00 1.00 MEMB H +ATOM 18966 C28 POPC 90 19.246 17.505 -11.796 1.00 1.00 MEMB C +ATOM 18967 H8R POPC 90 20.284 17.483 -11.635 1.00 1.00 MEMB H +ATOM 18968 H8S POPC 90 18.914 16.903 -12.733 1.00 1.00 MEMB H +ATOM 18969 C29 POPC 90 18.456 16.760 -10.800 1.00 1.00 MEMB C +ATOM 18970 H91 POPC 90 17.387 16.862 -10.877 1.00 1.00 MEMB H +ATOM 18971 C210 POPC 90 18.989 16.168 -9.621 1.00 1.00 MEMB C +ATOM 18972 H101 POPC 90 18.320 15.500 -9.142 1.00 1.00 MEMB H +ATOM 18973 C211 POPC 90 20.455 16.023 -9.216 1.00 1.00 MEMB C +ATOM 18974 H11R POPC 90 21.114 16.047 -10.028 1.00 1.00 MEMB H +ATOM 18975 H11S POPC 90 20.442 15.004 -8.718 1.00 1.00 MEMB H +ATOM 18976 C212 POPC 90 20.927 17.035 -8.040 1.00 1.00 MEMB C +ATOM 18977 H12R POPC 90 20.732 18.059 -8.417 1.00 1.00 MEMB H +ATOM 18978 H12S POPC 90 21.996 16.830 -7.886 1.00 1.00 MEMB H +ATOM 18979 C213 POPC 90 20.327 17.045 -6.616 1.00 1.00 MEMB C +ATOM 18980 H13R POPC 90 20.166 16.020 -6.263 1.00 1.00 MEMB H +ATOM 18981 H13S POPC 90 19.421 17.717 -6.651 1.00 1.00 MEMB H +ATOM 18982 C214 POPC 90 20.948 17.524 -5.369 1.00 1.00 MEMB C +ATOM 18983 H14R POPC 90 22.014 17.253 -5.471 1.00 1.00 MEMB H +ATOM 18984 H14S POPC 90 20.518 16.963 -4.489 1.00 1.00 MEMB H +ATOM 18985 C215 POPC 90 20.541 18.978 -5.272 1.00 1.00 MEMB C +ATOM 18986 H15R POPC 90 19.493 19.122 -4.902 1.00 1.00 MEMB H +ATOM 18987 H15S POPC 90 20.582 19.421 -6.294 1.00 1.00 MEMB H +ATOM 18988 C216 POPC 90 21.529 19.571 -4.340 1.00 1.00 MEMB C +ATOM 18989 H16R POPC 90 21.546 20.672 -4.443 1.00 1.00 MEMB H +ATOM 18990 H16S POPC 90 22.518 19.157 -4.661 1.00 1.00 MEMB H +ATOM 18991 C217 POPC 90 21.179 19.113 -2.930 1.00 1.00 MEMB C +ATOM 18992 H17R POPC 90 22.148 18.853 -2.461 1.00 1.00 MEMB H +ATOM 18993 H17S POPC 90 20.602 18.163 -2.886 1.00 1.00 MEMB H +ATOM 18994 C218 POPC 90 20.393 20.173 -2.161 1.00 1.00 MEMB C +ATOM 18995 H18R POPC 90 19.518 20.588 -2.681 1.00 1.00 MEMB H +ATOM 18996 H18S POPC 90 21.034 21.062 -2.027 1.00 1.00 MEMB H +ATOM 18997 H18T POPC 90 20.118 19.776 -1.156 1.00 1.00 MEMB H +ATOM 18998 C33 POPC 90 22.940 15.592 -15.142 1.00 1.00 MEMB C +ATOM 18999 H3X POPC 90 22.645 16.435 -15.757 1.00 1.00 MEMB H +ATOM 19000 H3Y POPC 90 23.724 16.295 -14.890 1.00 1.00 MEMB H +ATOM 19001 C34 POPC 90 22.728 15.386 -13.554 1.00 1.00 MEMB C +ATOM 19002 H4X POPC 90 23.127 14.428 -13.203 1.00 1.00 MEMB H +ATOM 19003 H4Y POPC 90 21.662 15.271 -13.352 1.00 1.00 MEMB H +ATOM 19004 C35 POPC 90 23.396 16.429 -12.543 1.00 1.00 MEMB C +ATOM 19005 H5X POPC 90 22.671 17.245 -12.544 1.00 1.00 MEMB H +ATOM 19006 H5Y POPC 90 24.290 16.980 -12.918 1.00 1.00 MEMB H +ATOM 19007 C36 POPC 90 23.899 15.977 -11.120 1.00 1.00 MEMB C +ATOM 19008 H6X POPC 90 24.752 15.271 -11.121 1.00 1.00 MEMB H +ATOM 19009 H6Y POPC 90 23.181 15.366 -10.563 1.00 1.00 MEMB H +ATOM 19010 C37 POPC 90 24.357 17.189 -10.278 1.00 1.00 MEMB C +ATOM 19011 H7X POPC 90 23.466 17.774 -10.002 1.00 1.00 MEMB H +ATOM 19012 H7Y POPC 90 25.010 17.869 -10.889 1.00 1.00 MEMB H +ATOM 19013 C38 POPC 90 25.095 16.830 -8.979 1.00 1.00 MEMB C +ATOM 19014 H8X POPC 90 25.916 16.146 -9.254 1.00 1.00 MEMB H +ATOM 19015 H8Y POPC 90 24.554 16.171 -8.289 1.00 1.00 MEMB H +ATOM 19016 C39 POPC 90 25.568 18.127 -8.287 1.00 1.00 MEMB C +ATOM 19017 H9X POPC 90 24.773 18.596 -7.690 1.00 1.00 MEMB H +ATOM 19018 H9Y POPC 90 25.930 18.882 -9.037 1.00 1.00 MEMB H +ATOM 19019 C310 POPC 90 26.779 17.932 -7.435 1.00 1.00 MEMB C +ATOM 19020 H10X POPC 90 27.282 18.917 -7.240 1.00 1.00 MEMB H +ATOM 19021 H10Y POPC 90 27.418 17.175 -7.926 1.00 1.00 MEMB H +ATOM 19022 C311 POPC 90 26.642 17.342 -6.102 1.00 1.00 MEMB C +ATOM 19023 H11X POPC 90 27.700 17.101 -5.973 1.00 1.00 MEMB H +ATOM 19024 H11Y POPC 90 26.086 16.384 -6.114 1.00 1.00 MEMB H +ATOM 19025 C312 POPC 90 26.340 18.458 -5.132 1.00 1.00 MEMB C +ATOM 19026 H12X POPC 90 25.509 19.066 -5.549 1.00 1.00 MEMB H +ATOM 19027 H12Y POPC 90 27.251 19.071 -4.953 1.00 1.00 MEMB H +ATOM 19028 C313 POPC 90 25.892 17.858 -3.869 1.00 1.00 MEMB C +ATOM 19029 H13X POPC 90 26.702 17.224 -3.447 1.00 1.00 MEMB H +ATOM 19030 H13Y POPC 90 24.998 17.279 -4.212 1.00 1.00 MEMB H +ATOM 19031 C314 POPC 90 25.447 18.742 -2.760 1.00 1.00 MEMB C +ATOM 19032 H14X POPC 90 24.578 19.343 -3.117 1.00 1.00 MEMB H +ATOM 19033 H14Y POPC 90 26.267 19.422 -2.449 1.00 1.00 MEMB H +ATOM 19034 C315 POPC 90 25.103 17.800 -1.618 1.00 1.00 MEMB C +ATOM 19035 H15X POPC 90 25.960 17.208 -1.232 1.00 1.00 MEMB H +ATOM 19036 H15Y POPC 90 24.195 17.184 -1.836 1.00 1.00 MEMB H +ATOM 19037 C316 POPC 90 24.480 18.504 -0.585 1.00 1.00 MEMB C +ATOM 19038 H16X POPC 90 23.521 18.728 -1.065 1.00 1.00 MEMB H +ATOM 19039 H16Y POPC 90 25.071 19.436 -0.368 1.00 1.00 MEMB H +ATOM 19040 H16Z POPC 90 24.072 17.958 0.279 1.00 1.00 MEMB H +ATOM 19041 N POPC 91 33.703 8.067 -20.936 1.00 1.00 MEMB N +ATOM 19042 C12 POPC 91 33.820 8.785 -19.593 1.00 1.00 MEMB C +ATOM 19043 H12A POPC 91 32.823 8.958 -19.214 1.00 1.00 MEMB H +ATOM 19044 H12B POPC 91 34.325 9.730 -19.752 1.00 1.00 MEMB H +ATOM 19045 C13 POPC 91 35.063 7.587 -21.352 1.00 1.00 MEMB C +ATOM 19046 H13A POPC 91 35.763 8.398 -21.535 1.00 1.00 MEMB H +ATOM 19047 H13B POPC 91 35.508 6.993 -20.546 1.00 1.00 MEMB H +ATOM 19048 H13C POPC 91 35.028 6.955 -22.224 1.00 1.00 MEMB H +ATOM 19049 C14 POPC 91 32.741 6.906 -20.870 1.00 1.00 MEMB C +ATOM 19050 H14A POPC 91 32.892 6.203 -21.683 1.00 1.00 MEMB H +ATOM 19051 H14B POPC 91 32.870 6.341 -19.939 1.00 1.00 MEMB H +ATOM 19052 H14C POPC 91 31.715 7.245 -20.920 1.00 1.00 MEMB H +ATOM 19053 C15 POPC 91 33.204 9.044 -21.931 1.00 1.00 MEMB C +ATOM 19054 H15A POPC 91 33.249 8.643 -22.934 1.00 1.00 MEMB H +ATOM 19055 H15B POPC 91 33.804 9.946 -21.919 1.00 1.00 MEMB H +ATOM 19056 H15C POPC 91 32.183 9.311 -21.704 1.00 1.00 MEMB H +ATOM 19057 C11 POPC 91 34.633 8.142 -18.456 1.00 1.00 MEMB C +ATOM 19058 H11A POPC 91 34.650 8.825 -17.575 1.00 1.00 MEMB H +ATOM 19059 H11B POPC 91 35.693 8.006 -18.782 1.00 1.00 MEMB H +ATOM 19060 P POPC 91 34.943 6.002 -17.153 1.00 1.00 MEMB P +ATOM 19061 O13 POPC 91 34.810 6.415 -15.728 1.00 1.00 MEMB O +ATOM 19062 O14 POPC 91 36.298 5.865 -17.702 1.00 1.00 MEMB O +ATOM 19063 O12 POPC 91 34.038 6.924 -18.078 1.00 1.00 MEMB O +ATOM 19064 O11 POPC 91 34.208 4.659 -17.498 1.00 1.00 MEMB O +ATOM 19065 C1 POPC 91 32.818 4.637 -17.272 1.00 1.00 MEMB C +ATOM 19066 HA POPC 91 32.343 3.913 -17.967 1.00 1.00 MEMB H +ATOM 19067 HB POPC 91 32.267 5.607 -17.300 1.00 1.00 MEMB H +ATOM 19068 C2 POPC 91 32.585 4.051 -15.941 1.00 1.00 MEMB C +ATOM 19069 HS POPC 91 31.580 3.715 -16.118 1.00 1.00 MEMB H +ATOM 19070 O21 POPC 91 32.636 5.103 -14.936 1.00 1.00 MEMB O +ATOM 19071 C21 POPC 91 31.586 5.697 -14.468 1.00 1.00 MEMB C +ATOM 19072 O22 POPC 91 30.460 5.598 -14.934 1.00 1.00 MEMB O +ATOM 19073 C22 POPC 91 31.961 6.667 -13.304 1.00 1.00 MEMB C +ATOM 19074 H2R POPC 91 31.051 7.255 -13.061 1.00 1.00 MEMB H +ATOM 19075 H2S POPC 91 32.761 7.312 -13.705 1.00 1.00 MEMB H +ATOM 19076 C3 POPC 91 33.693 2.853 -15.736 1.00 1.00 MEMB C +ATOM 19077 HX POPC 91 33.781 2.356 -16.667 1.00 1.00 MEMB H +ATOM 19078 HY POPC 91 33.442 2.021 -15.025 1.00 1.00 MEMB H +ATOM 19079 O31 POPC 91 35.075 3.190 -15.604 1.00 1.00 MEMB O +ATOM 19080 C31 POPC 91 35.035 3.767 -14.471 1.00 1.00 MEMB C +ATOM 19081 O32 POPC 91 34.006 3.679 -13.778 1.00 1.00 MEMB O +ATOM 19082 C32 POPC 91 36.586 4.155 -14.112 1.00 1.00 MEMB C +ATOM 19083 H2X POPC 91 36.428 5.104 -13.586 1.00 1.00 MEMB H +ATOM 19084 H2Y POPC 91 36.966 4.381 -15.115 1.00 1.00 MEMB H +ATOM 19085 C23 POPC 91 32.535 6.090 -11.990 1.00 1.00 MEMB C +ATOM 19086 H3R POPC 91 33.109 6.824 -11.384 1.00 1.00 MEMB H +ATOM 19087 H3S POPC 91 33.218 5.263 -12.258 1.00 1.00 MEMB H +ATOM 19088 C24 POPC 91 31.428 5.627 -11.096 1.00 1.00 MEMB C +ATOM 19089 H4R POPC 91 30.570 5.509 -11.730 1.00 1.00 MEMB H +ATOM 19090 H4S POPC 91 30.993 6.339 -10.370 1.00 1.00 MEMB H +ATOM 19091 C25 POPC 91 31.828 4.403 -10.377 1.00 1.00 MEMB C +ATOM 19092 H5R POPC 91 32.763 4.710 -9.837 1.00 1.00 MEMB H +ATOM 19093 H5S POPC 91 32.136 3.492 -10.937 1.00 1.00 MEMB H +ATOM 19094 C26 POPC 91 30.703 4.112 -9.453 1.00 1.00 MEMB C +ATOM 19095 H6R POPC 91 29.646 3.824 -9.353 1.00 1.00 MEMB H +ATOM 19096 H6S POPC 91 30.213 5.011 -9.092 1.00 1.00 MEMB H +ATOM 19097 C27 POPC 91 30.908 2.771 -9.107 1.00 1.00 MEMB C +ATOM 19098 H7R POPC 91 31.448 2.039 -9.786 1.00 1.00 MEMB H +ATOM 19099 H7S POPC 91 30.050 2.098 -8.879 1.00 1.00 MEMB H +ATOM 19100 C28 POPC 91 31.545 3.689 -7.959 1.00 1.00 MEMB C +ATOM 19101 H8R POPC 91 32.660 3.919 -8.041 1.00 1.00 MEMB H +ATOM 19102 H8S POPC 91 32.277 2.839 -8.260 1.00 1.00 MEMB H +ATOM 19103 C29 POPC 91 30.273 4.343 -6.834 1.00 1.00 MEMB C +ATOM 19104 H91 POPC 91 31.046 5.206 -6.549 1.00 1.00 MEMB H +ATOM 19105 C210 POPC 91 29.363 3.711 -5.439 1.00 1.00 MEMB C +ATOM 19106 H101 POPC 91 29.481 4.528 -4.794 1.00 1.00 MEMB H +ATOM 19107 C211 POPC 91 29.286 1.723 -4.776 1.00 1.00 MEMB C +ATOM 19108 H11R POPC 91 29.486 0.724 -5.032 1.00 1.00 MEMB H +ATOM 19109 H11S POPC 91 28.461 1.563 -4.149 1.00 1.00 MEMB H +ATOM 19110 C212 POPC 91 31.340 0.700 -3.961 1.00 1.00 MEMB C +ATOM 19111 H12R POPC 91 32.213 0.543 -4.552 1.00 1.00 MEMB H +ATOM 19112 H12S POPC 91 31.911 0.306 -3.225 1.00 1.00 MEMB H +ATOM 19113 C213 POPC 91 32.093 1.337 -2.077 1.00 1.00 MEMB C +ATOM 19114 H13R POPC 91 31.319 1.799 -1.350 1.00 1.00 MEMB H +ATOM 19115 H13S POPC 91 32.339 2.415 -1.815 1.00 1.00 MEMB H +ATOM 19116 C214 POPC 91 33.090 1.263 -1.047 1.00 1.00 MEMB C +ATOM 19117 H14R POPC 91 32.897 0.240 -0.773 1.00 1.00 MEMB H 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H3Y POPC 91 37.649 3.001 -12.281 1.00 1.00 MEMB H +ATOM 19135 C34 POPC 91 38.985 4.268 -12.843 1.00 1.00 MEMB C +ATOM 19136 H4X POPC 91 39.515 4.311 -13.815 1.00 1.00 MEMB H +ATOM 19137 H4Y POPC 91 39.652 3.751 -12.110 1.00 1.00 MEMB H +ATOM 19138 C35 POPC 91 38.711 5.729 -12.326 1.00 1.00 MEMB C +ATOM 19139 H5X POPC 91 37.959 6.194 -12.988 1.00 1.00 MEMB H +ATOM 19140 H5Y POPC 91 39.669 6.243 -12.511 1.00 1.00 MEMB H +ATOM 19141 C36 POPC 91 38.397 6.018 -10.823 1.00 1.00 MEMB C +ATOM 19142 H6X POPC 91 39.100 5.487 -10.162 1.00 1.00 MEMB H +ATOM 19143 H6Y POPC 91 37.406 5.753 -10.490 1.00 1.00 MEMB H +ATOM 19144 C37 POPC 91 38.094 7.432 -10.324 1.00 1.00 MEMB C +ATOM 19145 H7X POPC 91 37.714 8.038 -11.175 1.00 1.00 MEMB H +ATOM 19146 H7Y POPC 91 39.096 7.760 -9.982 1.00 1.00 MEMB H +ATOM 19147 C38 POPC 91 37.092 7.459 -9.105 1.00 1.00 MEMB C +ATOM 19148 H8X POPC 91 37.260 8.417 -8.573 1.00 1.00 MEMB H +ATOM 19149 H8Y POPC 91 37.337 6.626 -8.407 1.00 1.00 MEMB H +ATOM 19150 C39 POPC 91 35.570 7.372 -9.394 1.00 1.00 MEMB C +ATOM 19151 H9X POPC 91 35.245 6.361 -9.605 1.00 1.00 MEMB H +ATOM 19152 H9Y POPC 91 35.317 7.987 -10.283 1.00 1.00 MEMB H +ATOM 19153 C310 POPC 91 34.586 7.678 -8.246 1.00 1.00 MEMB C +ATOM 19154 H10X POPC 91 33.591 7.701 -8.758 1.00 1.00 MEMB H +ATOM 19155 H10Y POPC 91 34.807 8.682 -7.843 1.00 1.00 MEMB H +ATOM 19156 C311 POPC 91 34.440 6.613 -7.129 1.00 1.00 MEMB C +ATOM 19157 H11X POPC 91 35.404 6.383 -6.631 1.00 1.00 MEMB H +ATOM 19158 H11Y POPC 91 34.078 5.668 -7.602 1.00 1.00 MEMB H +ATOM 19159 C312 POPC 91 33.415 7.008 -6.044 1.00 1.00 MEMB C +ATOM 19160 H12X POPC 91 32.911 6.093 -5.663 1.00 1.00 MEMB H +ATOM 19161 H12Y POPC 91 32.638 7.656 -6.511 1.00 1.00 MEMB H +ATOM 19162 C313 POPC 91 34.012 7.758 -4.841 1.00 1.00 MEMB C +ATOM 19163 H13X POPC 91 33.193 8.374 -4.395 1.00 1.00 MEMB H +ATOM 19164 H13Y POPC 91 34.810 8.452 -5.177 1.00 1.00 MEMB H +ATOM 19165 C314 POPC 91 34.539 6.860 -3.713 1.00 1.00 MEMB C +ATOM 19166 H14X POPC 91 35.271 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-5.803 1.00 1.00 MEMB C +ATOM 19388 H15R POPC 93 -4.669 30.397 -5.910 1.00 1.00 MEMB H +ATOM 19389 H15S POPC 93 -5.235 31.985 -5.286 1.00 1.00 MEMB H +ATOM 19390 C216 POPC 93 -3.206 31.519 -4.893 1.00 1.00 MEMB C +ATOM 19391 H16R POPC 93 -2.848 32.548 -4.665 1.00 1.00 MEMB H +ATOM 19392 H16S POPC 93 -2.335 30.922 -5.256 1.00 1.00 MEMB H +ATOM 19393 C217 POPC 93 -3.892 30.889 -3.739 1.00 1.00 MEMB C +ATOM 19394 H17R POPC 93 -3.874 29.797 -3.923 1.00 1.00 MEMB H +ATOM 19395 H17S POPC 93 -4.868 31.352 -3.457 1.00 1.00 MEMB H +ATOM 19396 C218 POPC 93 -3.186 31.064 -2.555 1.00 1.00 MEMB C +ATOM 19397 H18R POPC 93 -3.675 31.235 -1.617 1.00 1.00 MEMB H +ATOM 19398 H18S POPC 93 -2.449 31.853 -2.777 1.00 1.00 MEMB H +ATOM 19399 H18T POPC 93 -2.892 30.050 -2.196 1.00 1.00 MEMB H +ATOM 19400 C33 POPC 93 -1.554 33.096 -13.282 1.00 1.00 MEMB C +ATOM 19401 H3X POPC 93 -1.488 32.196 -12.625 1.00 1.00 MEMB H +ATOM 19402 H3Y POPC 93 -2.509 33.628 -13.032 1.00 1.00 MEMB H +ATOM 19403 C34 POPC 93 -0.455 34.057 -12.922 1.00 1.00 MEMB C +ATOM 19404 H4X POPC 93 -0.405 34.911 -13.636 1.00 1.00 MEMB H +ATOM 19405 H4Y POPC 93 0.537 33.551 -12.933 1.00 1.00 MEMB H +ATOM 19406 C35 POPC 93 -0.828 34.523 -11.524 1.00 1.00 MEMB C +ATOM 19407 H5X POPC 93 -1.172 33.687 -10.877 1.00 1.00 MEMB H +ATOM 19408 H5Y POPC 93 -1.561 35.353 -11.557 1.00 1.00 MEMB H +ATOM 19409 C36 POPC 93 0.341 35.064 -10.831 1.00 1.00 MEMB C +ATOM 19410 H6X POPC 93 0.637 35.864 -11.530 1.00 1.00 MEMB H +ATOM 19411 H6Y POPC 93 1.105 34.250 -10.795 1.00 1.00 MEMB H +ATOM 19412 C37 POPC 93 0.028 35.627 -9.449 1.00 1.00 MEMB C +ATOM 19413 H7X POPC 93 -0.830 36.315 -9.452 1.00 1.00 MEMB H +ATOM 19414 H7Y POPC 93 0.754 36.390 -9.198 1.00 1.00 MEMB H +ATOM 19415 C38 POPC 93 -0.007 34.483 -8.419 1.00 1.00 MEMB C +ATOM 19416 H8X POPC 93 0.733 33.679 -8.634 1.00 1.00 MEMB H +ATOM 19417 H8Y POPC 93 -1.019 34.046 -8.546 1.00 1.00 MEMB H +ATOM 19418 C39 POPC 93 0.140 34.874 -6.952 1.00 1.00 MEMB C +ATOM 19419 H9X POPC 93 1.190 34.986 -6.599 1.00 1.00 MEMB H +ATOM 19420 H9Y POPC 93 -0.300 34.044 -6.352 1.00 1.00 MEMB H +ATOM 19421 C310 POPC 93 -0.638 36.138 -6.685 1.00 1.00 MEMB C +ATOM 19422 H10X POPC 93 -1.558 36.165 -7.313 1.00 1.00 MEMB H +ATOM 19423 H10Y POPC 93 -0.070 37.070 -6.907 1.00 1.00 MEMB H +ATOM 19424 C311 POPC 93 -1.075 36.186 -5.266 1.00 1.00 MEMB C +ATOM 19425 H11X POPC 93 -0.230 36.156 -4.538 1.00 1.00 MEMB H +ATOM 19426 H11Y POPC 93 -1.779 35.352 -5.029 1.00 1.00 MEMB H +ATOM 19427 C312 POPC 93 -1.724 37.511 -5.118 1.00 1.00 MEMB C +ATOM 19428 H12X POPC 93 -2.521 37.747 -5.865 1.00 1.00 MEMB H +ATOM 19429 H12Y POPC 93 -0.962 38.304 -5.215 1.00 1.00 MEMB H +ATOM 19430 C313 POPC 93 -2.322 37.439 -3.788 1.00 1.00 MEMB C +ATOM 19431 H13X POPC 93 -1.988 38.328 -3.271 1.00 1.00 MEMB H +ATOM 19432 H13Y POPC 93 -1.908 36.719 -3.053 1.00 1.00 MEMB H +ATOM 19433 C314 POPC 93 -3.771 37.173 -4.066 1.00 1.00 MEMB C +ATOM 19434 H14X POPC 93 -3.980 36.239 -4.627 1.00 1.00 MEMB H +ATOM 19435 H14Y POPC 93 -4.346 38.044 -4.485 1.00 1.00 MEMB H +ATOM 19436 C315 POPC 93 -4.346 36.932 -2.811 1.00 1.00 MEMB C +ATOM 19437 H15X POPC 93 -4.241 36.144 -2.153 1.00 1.00 MEMB H +ATOM 19438 H15Y POPC 93 -5.383 36.656 -3.031 1.00 1.00 MEMB H +ATOM 19439 C316 POPC 93 -3.937 37.981 -1.896 1.00 1.00 MEMB C +ATOM 19440 H16X POPC 93 -4.455 38.893 -2.016 1.00 1.00 MEMB H +ATOM 19441 H16Y POPC 93 -2.919 38.302 -1.583 1.00 1.00 MEMB H +ATOM 19442 H16Z POPC 93 -4.454 37.538 -1.085 1.00 1.00 MEMB H +ATOM 19443 N POPC 94 37.147 -0.178 -20.059 1.00 1.00 MEMB N +ATOM 19444 C12 POPC 94 35.959 -0.230 -19.090 1.00 1.00 MEMB C +ATOM 19445 H12A POPC 94 35.058 -0.213 -19.694 1.00 1.00 MEMB H +ATOM 19446 H12B POPC 94 35.983 0.683 -18.507 1.00 1.00 MEMB H +ATOM 19447 C13 POPC 94 37.362 -1.470 -20.791 1.00 1.00 MEMB C +ATOM 19448 H13A POPC 94 38.261 -1.437 -21.385 1.00 1.00 MEMB H +ATOM 19449 H13B POPC 94 37.420 -2.297 -20.077 1.00 1.00 MEMB H +ATOM 19450 H13C POPC 94 36.528 -1.696 -21.449 1.00 1.00 MEMB H +ATOM 19451 C14 POPC 94 36.855 0.871 -21.077 1.00 1.00 MEMB C +ATOM 19452 H14A POPC 94 35.981 0.638 -21.678 1.00 1.00 MEMB H +ATOM 19453 H14B POPC 94 36.689 1.828 -20.589 1.00 1.00 MEMB H +ATOM 19454 H14C POPC 94 37.665 0.966 -21.788 1.00 1.00 MEMB H +ATOM 19455 C15 POPC 94 38.388 0.206 -19.309 1.00 1.00 MEMB C +ATOM 19456 H15A POPC 94 38.161 0.388 -18.268 1.00 1.00 MEMB H +ATOM 19457 H15B POPC 94 38.811 1.119 -19.712 1.00 1.00 MEMB H +ATOM 19458 H15C POPC 94 39.116 -0.594 -19.366 1.00 1.00 MEMB H +ATOM 19459 C11 POPC 94 35.758 -1.414 -18.105 1.00 1.00 MEMB C +ATOM 19460 H11A POPC 94 34.892 -1.199 -17.433 1.00 1.00 MEMB H +ATOM 19461 H11B POPC 94 36.649 -1.514 -17.443 1.00 1.00 MEMB H +ATOM 19462 P POPC 94 35.825 -4.011 -18.193 1.00 1.00 MEMB P +ATOM 19463 O13 POPC 94 37.233 -4.290 -18.542 1.00 1.00 MEMB O +ATOM 19464 O14 POPC 94 34.844 -5.028 -18.633 1.00 1.00 MEMB O +ATOM 19465 O12 POPC 94 35.469 -2.601 -18.841 1.00 1.00 MEMB O +ATOM 19466 O11 POPC 94 35.659 -3.755 -16.649 1.00 1.00 MEMB O +ATOM 19467 C1 POPC 94 36.520 -4.398 -15.711 1.00 1.00 MEMB C +ATOM 19468 HA POPC 94 36.982 -5.332 -16.102 1.00 1.00 MEMB H +ATOM 19469 HB POPC 94 35.881 -4.713 -14.853 1.00 1.00 MEMB H +ATOM 19470 C2 POPC 94 37.597 -3.421 -15.149 1.00 1.00 MEMB C +ATOM 19471 HS POPC 94 37.948 -3.839 -14.177 1.00 1.00 MEMB H +ATOM 19472 O21 POPC 94 37.030 -2.124 -14.947 1.00 1.00 MEMB O +ATOM 19473 C21 POPC 94 36.183 -2.040 -13.967 1.00 1.00 MEMB C +ATOM 19474 O22 POPC 94 35.926 -2.890 -13.132 1.00 1.00 MEMB O +ATOM 19475 C22 POPC 94 35.671 -0.602 -13.934 1.00 1.00 MEMB C +ATOM 19476 H2R POPC 94 34.949 -0.471 -14.764 1.00 1.00 MEMB H +ATOM 19477 H2S POPC 94 36.540 0.070 -14.120 1.00 1.00 MEMB H +ATOM 19478 C3 POPC 94 38.850 -3.182 -16.041 1.00 1.00 MEMB C +ATOM 19479 HX POPC 94 38.486 -2.915 -17.053 1.00 1.00 MEMB H +ATOM 19480 HY POPC 94 39.480 -4.086 -16.161 1.00 1.00 MEMB H +ATOM 19481 O31 POPC 94 39.590 -2.049 -15.536 1.00 1.00 MEMB O +ATOM 19482 C31 POPC 94 40.430 -2.300 -14.554 1.00 1.00 MEMB C +ATOM 19483 O32 POPC 94 41.043 -3.332 -14.370 1.00 1.00 MEMB O +ATOM 19484 C32 POPC 94 40.550 -1.044 -13.702 1.00 1.00 MEMB C +ATOM 19485 H2X POPC 94 39.601 -0.472 -13.792 1.00 1.00 MEMB H +ATOM 19486 H2Y POPC 94 41.389 -0.445 -14.104 1.00 1.00 MEMB H +ATOM 19487 C23 POPC 94 35.012 -0.356 -12.548 1.00 1.00 MEMB C +ATOM 19488 H3R POPC 94 35.804 -0.450 -11.771 1.00 1.00 MEMB H +ATOM 19489 H3S POPC 94 34.188 -1.078 -12.372 1.00 1.00 MEMB H +ATOM 19490 C24 POPC 94 34.402 1.005 -12.301 1.00 1.00 MEMB C +ATOM 19491 H4R POPC 94 34.031 1.158 -11.268 1.00 1.00 MEMB H +ATOM 19492 H4S POPC 94 33.575 1.169 -13.023 1.00 1.00 MEMB H +ATOM 19493 C25 POPC 94 35.501 1.995 -12.381 1.00 1.00 MEMB C +ATOM 19494 H5R POPC 94 35.737 1.927 -13.458 1.00 1.00 MEMB H +ATOM 19495 H5S POPC 94 36.465 1.529 -12.127 1.00 1.00 MEMB H +ATOM 19496 C26 POPC 94 35.122 3.383 -11.688 1.00 1.00 MEMB C +ATOM 19497 H6R POPC 94 34.087 3.496 -11.371 1.00 1.00 MEMB H +ATOM 19498 H6S POPC 94 35.116 4.358 -12.254 1.00 1.00 MEMB H +ATOM 19499 C27 POPC 94 36.060 4.004 -10.849 1.00 1.00 MEMB C +ATOM 19500 H7R POPC 94 35.581 4.931 -10.538 1.00 1.00 MEMB H +ATOM 19501 H7S POPC 94 36.827 4.408 -11.503 1.00 1.00 MEMB H +ATOM 19502 C28 POPC 94 36.401 2.909 -9.965 1.00 1.00 MEMB C +ATOM 19503 H8R POPC 94 37.000 2.116 -10.433 1.00 1.00 MEMB H +ATOM 19504 H8S POPC 94 35.390 2.509 -9.704 1.00 1.00 MEMB H +ATOM 19505 C29 POPC 94 37.182 3.634 -8.975 1.00 1.00 MEMB C +ATOM 19506 H91 POPC 94 38.094 4.103 -9.337 1.00 1.00 MEMB H +ATOM 19507 C210 POPC 94 36.888 3.619 -7.708 1.00 1.00 MEMB C +ATOM 19508 H101 POPC 94 37.543 4.166 -7.026 1.00 1.00 MEMB H +ATOM 19509 C211 POPC 94 35.734 2.841 -7.168 1.00 1.00 MEMB C +ATOM 19510 H11R POPC 94 34.913 2.655 -7.898 1.00 1.00 MEMB H +ATOM 19511 H11S POPC 94 35.266 3.416 -6.355 1.00 1.00 MEMB H +ATOM 19512 C212 POPC 94 36.326 1.480 -6.755 1.00 1.00 MEMB C +ATOM 19513 H12R POPC 94 36.629 0.904 -7.665 1.00 1.00 MEMB H +ATOM 19514 H12S POPC 94 35.523 0.901 -6.253 1.00 1.00 MEMB H +ATOM 19515 C213 POPC 94 37.549 1.564 -5.815 1.00 1.00 MEMB C +ATOM 19516 H13R POPC 94 37.230 2.096 -4.894 1.00 1.00 MEMB H +ATOM 19517 H13S POPC 94 38.382 2.143 -6.277 1.00 1.00 MEMB H +ATOM 19518 C214 POPC 94 38.119 0.188 -5.441 1.00 1.00 MEMB C +ATOM 19519 H14R POPC 94 38.292 -0.414 -6.363 1.00 1.00 MEMB H +ATOM 19520 H14S POPC 94 37.353 -0.342 -4.837 1.00 1.00 MEMB H +ATOM 19521 C215 POPC 94 39.472 0.257 -4.706 1.00 1.00 MEMB C +ATOM 19522 H15R POPC 94 39.416 0.877 -3.787 1.00 1.00 MEMB H +ATOM 19523 H15S POPC 94 40.192 0.767 -5.390 1.00 1.00 MEMB H +ATOM 19524 C216 POPC 94 40.043 -1.136 -4.374 1.00 1.00 MEMB C +ATOM 19525 H16R POPC 94 41.098 -1.029 -4.039 1.00 1.00 MEMB H +ATOM 19526 H16S POPC 94 40.046 -1.736 -5.314 1.00 1.00 MEMB H +ATOM 19527 C217 POPC 94 39.264 -1.928 -3.308 1.00 1.00 MEMB C +ATOM 19528 H17R POPC 94 39.683 -2.960 -3.270 1.00 1.00 MEMB H +ATOM 19529 H17S POPC 94 38.205 -2.027 -3.631 1.00 1.00 MEMB H +ATOM 19530 C218 POPC 94 39.332 -1.351 -1.889 1.00 1.00 MEMB C +ATOM 19531 H18R POPC 94 40.339 -1.533 -1.456 1.00 1.00 MEMB H +ATOM 19532 H18S POPC 94 38.578 -1.840 -1.235 1.00 1.00 MEMB H +ATOM 19533 H18T POPC 94 39.142 -0.258 -1.882 1.00 1.00 MEMB H +ATOM 19534 C33 POPC 94 40.794 -1.329 -12.208 1.00 1.00 MEMB C +ATOM 19535 H3X POPC 94 41.797 -1.791 -12.057 1.00 1.00 MEMB H +ATOM 19536 H3Y POPC 94 40.033 -2.046 -11.826 1.00 1.00 MEMB H +ATOM 19537 C34 POPC 94 40.714 -0.031 -11.396 1.00 1.00 MEMB C +ATOM 19538 H4X POPC 94 39.747 0.490 -11.588 1.00 1.00 MEMB H +ATOM 19539 H4Y POPC 94 41.520 0.651 -11.752 1.00 1.00 MEMB H +ATOM 19540 C35 POPC 94 40.869 -0.266 -9.887 1.00 1.00 MEMB C +ATOM 19541 H5X POPC 94 40.713 0.711 -9.376 1.00 1.00 MEMB H +ATOM 19542 H5Y POPC 94 41.917 -0.591 -9.692 1.00 1.00 MEMB H +ATOM 19543 C36 POPC 94 39.932 -1.337 -9.287 1.00 1.00 MEMB C +ATOM 19544 H6X POPC 94 40.044 -1.344 -8.180 1.00 1.00 MEMB H +ATOM 19545 H6Y POPC 94 40.257 -2.339 -9.650 1.00 1.00 MEMB H +ATOM 19546 C37 POPC 94 38.440 -1.162 -9.624 1.00 1.00 MEMB C +ATOM 19547 H7X POPC 94 38.311 -1.099 -10.728 1.00 1.00 MEMB H +ATOM 19548 H7Y POPC 94 38.088 -0.199 -9.199 1.00 1.00 MEMB H +ATOM 19549 C38 POPC 94 37.564 -2.328 -9.114 1.00 1.00 MEMB C +ATOM 19550 H8X POPC 94 37.763 -2.536 -8.042 1.00 1.00 MEMB H +ATOM 19551 H8Y POPC 94 37.851 -3.224 -9.700 1.00 1.00 MEMB H +ATOM 19552 C39 POPC 94 36.062 -2.049 -9.285 1.00 1.00 MEMB C +ATOM 19553 H9X POPC 94 35.931 -1.690 -10.320 1.00 1.00 MEMB H +ATOM 19554 H9Y POPC 94 35.771 -1.236 -8.586 1.00 1.00 MEMB H +ATOM 19555 C310 POPC 94 35.083 -3.222 -9.089 1.00 1.00 MEMB C +ATOM 19556 H10X POPC 94 35.195 -3.940 -9.935 1.00 1.00 MEMB H +ATOM 19557 H10Y POPC 94 34.047 -2.819 -9.145 1.00 1.00 MEMB H +ATOM 19558 C311 POPC 94 35.209 -3.956 -7.746 1.00 1.00 MEMB C +ATOM 19559 H11X POPC 94 36.255 -4.272 -7.638 1.00 1.00 MEMB H +ATOM 19560 H11Y POPC 94 34.552 -4.853 -7.771 1.00 1.00 MEMB H +ATOM 19561 C312 POPC 94 34.902 -3.097 -6.514 1.00 1.00 MEMB C +ATOM 19562 H12X POPC 94 33.886 -2.661 -6.627 1.00 1.00 MEMB H +ATOM 19563 H12Y POPC 94 35.640 -2.262 -6.488 1.00 1.00 MEMB H +ATOM 19564 C313 POPC 94 34.989 -3.836 -5.165 1.00 1.00 MEMB C +ATOM 19565 H13X POPC 94 35.888 -4.492 -5.125 1.00 1.00 MEMB H +ATOM 19566 H13Y POPC 94 34.090 -4.479 -5.035 1.00 1.00 MEMB H +ATOM 19567 C314 POPC 94 35.040 -2.832 -4.005 1.00 1.00 MEMB C +ATOM 19568 H14X POPC 94 34.194 -2.124 -4.154 1.00 1.00 MEMB H +ATOM 19569 H14Y POPC 94 35.977 -2.233 -4.069 1.00 1.00 MEMB H +ATOM 19570 C315 POPC 94 34.961 -3.470 -2.608 1.00 1.00 MEMB C +ATOM 19571 H15X POPC 94 36.003 -3.692 -2.283 1.00 1.00 MEMB H +ATOM 19572 H15Y POPC 94 34.422 -4.442 -2.657 1.00 1.00 MEMB H +ATOM 19573 C316 POPC 94 34.300 -2.561 -1.567 1.00 1.00 MEMB C +ATOM 19574 H16X POPC 94 34.536 -2.878 -0.530 1.00 1.00 MEMB H +ATOM 19575 H16Y POPC 94 33.195 -2.533 -1.681 1.00 1.00 MEMB H +ATOM 19576 H16Z POPC 94 34.687 -1.533 -1.699 1.00 1.00 MEMB H +ATOM 19577 N POPC 95 24.326 -23.907 -19.703 1.00 1.00 MEMB N +ATOM 19578 C12 POPC 95 23.230 -24.791 -19.097 1.00 1.00 MEMB C +ATOM 19579 H12A POPC 95 23.155 -24.595 -18.028 1.00 1.00 MEMB H +ATOM 19580 H12B POPC 95 23.517 -25.832 -19.171 1.00 1.00 MEMB H +ATOM 19581 C13 POPC 95 24.725 -24.417 -21.048 1.00 1.00 MEMB C +ATOM 19582 H13A POPC 95 23.981 -24.158 -21.795 1.00 1.00 MEMB H +ATOM 19583 H13B POPC 95 25.671 -23.993 -21.363 1.00 1.00 MEMB H +ATOM 19584 H13C POPC 95 24.805 -25.499 -21.056 1.00 1.00 MEMB H +ATOM 19585 C14 POPC 95 23.900 -22.473 -19.853 1.00 1.00 MEMB C +ATOM 19586 H14A POPC 95 22.932 -22.408 -20.356 1.00 1.00 MEMB H +ATOM 19587 H14B POPC 95 23.721 -21.997 -18.892 1.00 1.00 MEMB H +ATOM 19588 H14C POPC 95 24.635 -21.908 -20.401 1.00 1.00 MEMB H +ATOM 19589 C15 POPC 95 25.553 -23.926 -18.860 1.00 1.00 MEMB C +ATOM 19590 H15A POPC 95 25.979 -24.925 -18.824 1.00 1.00 MEMB H +ATOM 19591 H15B POPC 95 25.345 -23.576 -17.857 1.00 1.00 MEMB H +ATOM 19592 H15C POPC 95 26.265 -23.250 -19.315 1.00 1.00 MEMB H +ATOM 19593 C11 POPC 95 21.778 -24.682 -19.640 1.00 1.00 MEMB C +ATOM 19594 H11A POPC 95 21.136 -25.457 -19.143 1.00 1.00 MEMB H +ATOM 19595 H11B POPC 95 21.769 -24.937 -20.715 1.00 1.00 MEMB H +ATOM 19596 P POPC 95 20.619 -22.967 -18.064 1.00 1.00 MEMB P +ATOM 19597 O13 POPC 95 19.203 -23.372 -18.073 1.00 1.00 MEMB O +ATOM 19598 O14 POPC 95 20.955 -21.556 -17.832 1.00 1.00 MEMB O +ATOM 19599 O12 POPC 95 21.245 -23.367 -19.475 1.00 1.00 MEMB O +ATOM 19600 O11 POPC 95 21.477 -23.816 -17.053 1.00 1.00 MEMB O +ATOM 19601 C1 POPC 95 22.553 -23.232 -16.299 1.00 1.00 MEMB C +ATOM 19602 HA POPC 95 22.657 -22.127 -16.409 1.00 1.00 MEMB H +ATOM 19603 HB POPC 95 23.505 -23.676 -16.652 1.00 1.00 MEMB H +ATOM 19604 C2 POPC 95 22.485 -23.571 -14.782 1.00 1.00 MEMB C +ATOM 19605 HS POPC 95 23.482 -23.971 -14.476 1.00 1.00 MEMB H +ATOM 19606 O21 POPC 95 21.441 -24.502 -14.474 1.00 1.00 MEMB O +ATOM 19607 C21 POPC 95 21.621 -25.678 -15.037 1.00 1.00 MEMB C +ATOM 19608 O22 POPC 95 22.649 -26.046 -15.584 1.00 1.00 MEMB O +ATOM 19609 C22 POPC 95 20.372 -26.529 -14.814 1.00 1.00 MEMB C +ATOM 19610 H2R POPC 95 20.539 -27.462 -15.390 1.00 1.00 MEMB H +ATOM 19611 H2S POPC 95 19.480 -26.017 -15.235 1.00 1.00 MEMB H +ATOM 19612 C3 POPC 95 22.281 -22.333 -13.905 1.00 1.00 MEMB C +ATOM 19613 HX POPC 95 21.302 -21.868 -14.194 1.00 1.00 MEMB H +ATOM 19614 HY POPC 95 23.100 -21.615 -14.165 1.00 1.00 MEMB H +ATOM 19615 O31 POPC 95 22.318 -22.739 -12.501 1.00 1.00 MEMB O +ATOM 19616 C31 POPC 95 22.096 -21.663 -11.747 1.00 1.00 MEMB C +ATOM 19617 O32 POPC 95 22.002 -20.554 -12.213 1.00 1.00 MEMB O +ATOM 19618 C32 POPC 95 21.892 -21.955 -10.259 1.00 1.00 MEMB C +ATOM 19619 H2X POPC 95 22.679 -22.642 -9.903 1.00 1.00 MEMB H +ATOM 19620 H2Y POPC 95 20.890 -22.417 -10.164 1.00 1.00 MEMB H +ATOM 19621 C23 POPC 95 20.135 -26.861 -13.317 1.00 1.00 MEMB C +ATOM 19622 H3R POPC 95 21.088 -27.200 -12.852 1.00 1.00 MEMB H +ATOM 19623 H3S POPC 95 19.431 -27.720 -13.314 1.00 1.00 MEMB H +ATOM 19624 C24 POPC 95 19.492 -25.718 -12.504 1.00 1.00 MEMB C +ATOM 19625 H4R POPC 95 19.048 -24.978 -13.212 1.00 1.00 MEMB H +ATOM 19626 H4S POPC 95 20.289 -25.165 -11.960 1.00 1.00 MEMB H +ATOM 19627 C25 POPC 95 18.368 -26.159 -11.538 1.00 1.00 MEMB C +ATOM 19628 H5R POPC 95 17.564 -26.656 -12.128 1.00 1.00 MEMB H +ATOM 19629 H5S POPC 95 17.915 -25.250 -11.082 1.00 1.00 MEMB H +ATOM 19630 C26 POPC 95 18.780 -27.093 -10.384 1.00 1.00 MEMB C +ATOM 19631 H6R POPC 95 18.925 -28.119 -10.789 1.00 1.00 MEMB H +ATOM 19632 H6S POPC 95 17.937 -27.170 -9.658 1.00 1.00 MEMB H +ATOM 19633 C27 POPC 95 20.053 -26.669 -9.618 1.00 1.00 MEMB C +ATOM 19634 H7R POPC 95 20.913 -26.637 -10.322 1.00 1.00 MEMB H +ATOM 19635 H7S POPC 95 20.252 -27.478 -8.881 1.00 1.00 MEMB H +ATOM 19636 C28 POPC 95 19.959 -25.312 -8.875 1.00 1.00 MEMB C +ATOM 19637 H8R POPC 95 18.964 -25.271 -8.382 1.00 1.00 MEMB H +ATOM 19638 H8S POPC 95 19.958 -24.499 -9.634 1.00 1.00 MEMB H +ATOM 19639 C29 POPC 95 21.076 -25.059 -7.880 1.00 1.00 MEMB C +ATOM 19640 H91 POPC 95 22.036 -24.744 -8.316 1.00 1.00 MEMB H +ATOM 19641 C210 POPC 95 20.996 -25.137 -6.537 1.00 1.00 MEMB C +ATOM 19642 H101 POPC 95 21.897 -24.920 -5.939 1.00 1.00 MEMB H +ATOM 19643 C211 POPC 95 19.781 -25.495 -5.718 1.00 1.00 MEMB C +ATOM 19644 H11R POPC 95 20.037 -26.243 -4.936 1.00 1.00 MEMB H +ATOM 19645 H11S POPC 95 19.002 -25.982 -6.342 1.00 1.00 MEMB H +ATOM 19646 C212 POPC 95 19.163 -24.242 -5.067 1.00 1.00 MEMB C +ATOM 19647 H12R POPC 95 18.210 -24.534 -4.573 1.00 1.00 MEMB H +ATOM 19648 H12S POPC 95 18.903 -23.517 -5.874 1.00 1.00 MEMB H +ATOM 19649 C213 POPC 95 20.055 -23.549 -4.017 1.00 1.00 MEMB C +ATOM 19650 H13R POPC 95 19.476 -22.729 -3.534 1.00 1.00 MEMB H +ATOM 19651 H13S POPC 95 20.910 -23.065 -4.541 1.00 1.00 MEMB H +ATOM 19652 C214 POPC 95 20.618 -24.486 -2.925 1.00 1.00 MEMB C +ATOM 19653 H14R POPC 95 21.431 -23.926 -2.412 1.00 1.00 MEMB H +ATOM 19654 H14S POPC 95 21.073 -25.395 -3.367 1.00 1.00 MEMB H +ATOM 19655 C215 POPC 95 19.573 -24.912 -1.877 1.00 1.00 MEMB C +ATOM 19656 H15R POPC 95 18.891 -25.671 -2.306 1.00 1.00 MEMB H +ATOM 19657 H15S POPC 95 18.977 -23.985 -1.739 1.00 1.00 MEMB H +ATOM 19658 C216 POPC 95 20.191 -25.445 -0.550 1.00 1.00 MEMB C +ATOM 19659 H16R POPC 95 20.638 -24.565 -0.021 1.00 1.00 MEMB H +ATOM 19660 H16S POPC 95 21.021 -26.132 -0.793 1.00 1.00 MEMB H +ATOM 19661 C217 POPC 95 19.304 -26.239 0.461 1.00 1.00 MEMB C +ATOM 19662 H17R POPC 95 18.615 -25.629 0.928 1.00 1.00 MEMB H +ATOM 19663 H17S POPC 95 19.776 -26.373 1.448 1.00 1.00 MEMB H +ATOM 19664 C218 POPC 95 18.178 -27.175 0.027 1.00 1.00 MEMB C +ATOM 19665 H18R POPC 95 17.596 -26.700 -0.798 1.00 1.00 MEMB H +ATOM 19666 H18S POPC 95 17.449 -27.287 0.872 1.00 1.00 MEMB H +ATOM 19667 H18T POPC 95 18.577 -28.160 -0.239 1.00 1.00 MEMB H +ATOM 19668 C33 POPC 95 21.884 -20.699 -9.348 1.00 1.00 MEMB C +ATOM 19669 H3X POPC 95 21.107 -19.966 -9.678 1.00 1.00 MEMB H +ATOM 19670 H3Y POPC 95 22.874 -20.210 -9.339 1.00 1.00 MEMB H +ATOM 19671 C34 POPC 95 21.699 -21.032 -7.872 1.00 1.00 MEMB C +ATOM 19672 H4X POPC 95 20.995 -21.887 -7.820 1.00 1.00 MEMB H +ATOM 19673 H4Y POPC 95 21.262 -20.145 -7.357 1.00 1.00 MEMB H +ATOM 19674 C35 POPC 95 23.024 -21.389 -7.177 1.00 1.00 MEMB C +ATOM 19675 H5X POPC 95 23.751 -21.776 -7.926 1.00 1.00 MEMB H +ATOM 19676 H5Y POPC 95 22.836 -22.188 -6.427 1.00 1.00 MEMB H +ATOM 19677 C36 POPC 95 23.641 -20.193 -6.440 1.00 1.00 MEMB C +ATOM 19678 H6X POPC 95 23.120 -20.063 -5.466 1.00 1.00 MEMB H +ATOM 19679 H6Y POPC 95 23.433 -19.273 -7.034 1.00 1.00 MEMB H +ATOM 19680 C37 POPC 95 25.169 -20.310 -6.275 1.00 1.00 MEMB C +ATOM 19681 H7X POPC 95 25.579 -19.379 -5.822 1.00 1.00 MEMB H +ATOM 19682 H7Y POPC 95 25.598 -20.403 -7.296 1.00 1.00 MEMB H +ATOM 19683 C38 POPC 95 25.702 -21.521 -5.502 1.00 1.00 MEMB C +ATOM 19684 H8X POPC 95 26.788 -21.646 -5.707 1.00 1.00 MEMB H +ATOM 19685 H8Y POPC 95 25.166 -22.462 -5.758 1.00 1.00 MEMB H +ATOM 19686 C39 POPC 95 25.635 -21.358 -4.019 1.00 1.00 MEMB C +ATOM 19687 H9X POPC 95 25.724 -20.290 -3.707 1.00 1.00 MEMB H +ATOM 19688 H9Y POPC 95 26.489 -21.909 -3.551 1.00 1.00 MEMB H +ATOM 19689 C310 POPC 95 24.336 -21.945 -3.556 1.00 1.00 MEMB C +ATOM 19690 H10X POPC 95 24.395 -23.051 -3.403 1.00 1.00 MEMB H +ATOM 19691 H10Y POPC 95 23.415 -21.655 -4.098 1.00 1.00 MEMB H +ATOM 19692 C311 POPC 95 24.181 -21.417 -2.233 1.00 1.00 MEMB C +ATOM 19693 H11X POPC 95 23.141 -21.717 -1.970 1.00 1.00 MEMB H +ATOM 19694 H11Y POPC 95 24.217 -20.296 -2.190 1.00 1.00 MEMB H +ATOM 19695 C312 POPC 95 25.311 -22.102 -1.430 1.00 1.00 MEMB C +ATOM 19696 H12X POPC 95 24.667 -21.871 -0.709 1.00 1.00 MEMB H +ATOM 19697 H12Y POPC 95 26.172 -21.439 -1.177 1.00 1.00 MEMB H +ATOM 19698 C313 POPC 95 25.139 -23.390 -0.547 1.00 1.00 MEMB C +ATOM 19699 H13X POPC 95 25.921 -23.333 0.256 1.00 1.00 MEMB H +ATOM 19700 H13Y POPC 95 25.350 -24.190 -1.259 1.00 1.00 MEMB H +ATOM 19701 C314 POPC 95 23.796 -23.674 0.229 1.00 1.00 MEMB C +ATOM 19702 H14X POPC 95 23.831 -24.767 0.411 1.00 1.00 MEMB H +ATOM 19703 H14Y POPC 95 22.896 -23.457 -0.386 1.00 1.00 MEMB H +ATOM 19704 C315 POPC 95 23.700 -23.141 1.680 1.00 1.00 MEMB C +ATOM 19705 H15X POPC 95 23.488 -22.151 1.956 1.00 1.00 MEMB H +ATOM 19706 H15Y POPC 95 24.642 -23.223 2.235 1.00 1.00 MEMB H +ATOM 19707 C316 POPC 95 22.515 -23.351 2.486 1.00 1.00 MEMB C +ATOM 19708 H16X POPC 95 22.912 -24.203 3.010 1.00 1.00 MEMB H +ATOM 19709 H16Y POPC 95 21.540 -23.498 1.969 1.00 1.00 MEMB H +ATOM 19710 H16Z POPC 95 22.391 -22.664 3.367 1.00 1.00 MEMB H +ATOM 19711 N POPC 96 -13.392 31.864 -19.854 1.00 1.00 MEMB N +ATOM 19712 C12 POPC 96 -12.998 33.226 -19.292 1.00 1.00 MEMB C +ATOM 19713 H12A POPC 96 -13.888 33.808 -19.132 1.00 1.00 MEMB H +ATOM 19714 H12B POPC 96 -12.368 33.728 -20.026 1.00 1.00 MEMB H +ATOM 19715 C13 POPC 96 -13.703 30.918 -18.743 1.00 1.00 MEMB C +ATOM 19716 H13A POPC 96 -12.793 30.795 -18.143 1.00 1.00 MEMB H +ATOM 19717 H13B POPC 96 -14.444 31.332 -18.075 1.00 1.00 MEMB H +ATOM 19718 H13C POPC 96 -14.006 29.951 -19.111 1.00 1.00 MEMB H +ATOM 19719 C14 POPC 96 -14.526 31.958 -20.805 1.00 1.00 MEMB C +ATOM 19720 H14A POPC 96 -14.314 32.640 -21.627 1.00 1.00 MEMB H +ATOM 19721 H14B POPC 96 -14.651 30.988 -21.278 1.00 1.00 MEMB H +ATOM 19722 H14C POPC 96 -15.445 32.219 -20.318 1.00 1.00 MEMB H +ATOM 19723 C15 POPC 96 -12.238 31.337 -20.648 1.00 1.00 MEMB C +ATOM 19724 H15A POPC 96 -11.399 31.054 -20.010 1.00 1.00 MEMB H +ATOM 19725 H15B POPC 96 -11.866 32.115 -21.309 1.00 1.00 MEMB H +ATOM 19726 H15C POPC 96 -12.513 30.483 -21.250 1.00 1.00 MEMB H +ATOM 19727 C11 POPC 96 -12.190 33.262 -17.977 1.00 1.00 MEMB C +ATOM 19728 H11A POPC 96 -12.815 32.970 -17.110 1.00 1.00 MEMB H +ATOM 19729 H11B POPC 96 -11.882 34.322 -17.766 1.00 1.00 MEMB H +ATOM 19730 P POPC 96 -9.679 32.960 -18.381 1.00 1.00 MEMB P +ATOM 19731 O13 POPC 96 -9.471 34.110 -17.476 1.00 1.00 MEMB O +ATOM 19732 O14 POPC 96 -9.576 33.164 -19.844 1.00 1.00 MEMB O +ATOM 19733 O12 POPC 96 -11.098 32.352 -18.075 1.00 1.00 MEMB O +ATOM 19734 O11 POPC 96 -8.792 31.772 -17.904 1.00 1.00 MEMB O +ATOM 19735 C1 POPC 96 -8.291 30.761 -18.747 1.00 1.00 MEMB C +ATOM 19736 HA POPC 96 -7.310 31.077 -19.173 1.00 1.00 MEMB H +ATOM 19737 HB POPC 96 -8.969 30.519 -19.595 1.00 1.00 MEMB H +ATOM 19738 C2 POPC 96 -8.050 29.510 -17.884 1.00 1.00 MEMB C +ATOM 19739 HS POPC 96 -7.771 28.728 -18.599 1.00 1.00 MEMB H +ATOM 19740 O21 POPC 96 -9.175 29.118 -17.103 1.00 1.00 MEMB O +ATOM 19741 C21 POPC 96 -10.241 28.768 -17.701 1.00 1.00 MEMB C +ATOM 19742 O22 POPC 96 -10.369 28.407 -18.865 1.00 1.00 MEMB O +ATOM 19743 C22 POPC 96 -11.431 28.820 -16.718 1.00 1.00 MEMB C +ATOM 19744 H2R POPC 96 -11.611 27.800 -16.338 1.00 1.00 MEMB H +ATOM 19745 H2S POPC 96 -12.289 29.118 -17.343 1.00 1.00 MEMB H +ATOM 19746 C3 POPC 96 -6.878 29.725 -16.914 1.00 1.00 MEMB C +ATOM 19747 HX POPC 96 -5.992 29.777 -17.573 1.00 1.00 MEMB H +ATOM 19748 HY POPC 96 -6.694 28.885 -16.214 1.00 1.00 MEMB H +ATOM 19749 O31 POPC 96 -6.968 30.961 -16.215 1.00 1.00 MEMB O +ATOM 19750 C31 POPC 96 -7.793 31.051 -15.241 1.00 1.00 MEMB C +ATOM 19751 O32 POPC 96 -8.598 30.215 -14.927 1.00 1.00 MEMB O +ATOM 19752 C32 POPC 96 -7.586 32.417 -14.602 1.00 1.00 MEMB C +ATOM 19753 H2X POPC 96 -8.258 33.024 -15.237 1.00 1.00 MEMB H +ATOM 19754 H2Y POPC 96 -6.502 32.666 -14.664 1.00 1.00 MEMB H +ATOM 19755 C23 POPC 96 -11.357 29.808 -15.510 1.00 1.00 MEMB C +ATOM 19756 H3R POPC 96 -10.739 30.698 -15.778 1.00 1.00 MEMB H +ATOM 19757 H3S POPC 96 -10.861 29.308 -14.649 1.00 1.00 MEMB H +ATOM 19758 C24 POPC 96 -12.738 30.320 -15.078 1.00 1.00 MEMB C +ATOM 19759 H4R POPC 96 -13.456 29.475 -15.097 1.00 1.00 MEMB H +ATOM 19760 H4S POPC 96 -13.053 31.079 -15.825 1.00 1.00 MEMB H +ATOM 19761 C25 POPC 96 -12.807 30.972 -13.686 1.00 1.00 MEMB C +ATOM 19762 H5R POPC 96 -11.926 31.632 -13.519 1.00 1.00 MEMB H +ATOM 19763 H5S POPC 96 -12.769 30.178 -12.906 1.00 1.00 MEMB H +ATOM 19764 C26 POPC 96 -14.096 31.804 -13.511 1.00 1.00 MEMB C +ATOM 19765 H6R POPC 96 -14.969 31.115 -13.509 1.00 1.00 MEMB H +ATOM 19766 H6S POPC 96 -14.199 32.480 -14.391 1.00 1.00 MEMB H +ATOM 19767 C27 POPC 96 -14.074 32.658 -12.230 1.00 1.00 MEMB C +ATOM 19768 H7R POPC 96 -14.838 33.467 -12.279 1.00 1.00 MEMB H +ATOM 19769 H7S POPC 96 -13.076 33.152 -12.184 1.00 1.00 MEMB H +ATOM 19770 C28 POPC 96 -14.291 31.814 -10.959 1.00 1.00 MEMB C +ATOM 19771 H8R POPC 96 -13.813 30.827 -11.145 1.00 1.00 MEMB H +ATOM 19772 H8S POPC 96 -15.371 31.591 -10.832 1.00 1.00 MEMB H +ATOM 19773 C29 POPC 96 -13.739 32.447 -9.705 1.00 1.00 MEMB C +ATOM 19774 H91 POPC 96 -14.229 33.360 -9.339 1.00 1.00 MEMB H +ATOM 19775 C210 POPC 96 -12.693 31.970 -9.023 1.00 1.00 MEMB C +ATOM 19776 H101 POPC 96 -12.364 32.441 -8.086 1.00 1.00 MEMB H +ATOM 19777 C211 POPC 96 -11.906 30.758 -9.378 1.00 1.00 MEMB C +ATOM 19778 H11R POPC 96 -10.898 30.984 -9.002 1.00 1.00 MEMB H +ATOM 19779 H11S POPC 96 -11.797 30.620 -10.482 1.00 1.00 MEMB H +ATOM 19780 C212 POPC 96 -12.480 29.460 -8.776 1.00 1.00 MEMB C +ATOM 19781 H12R POPC 96 -11.793 28.605 -8.972 1.00 1.00 MEMB H +ATOM 19782 H12S POPC 96 -13.401 29.214 -9.351 1.00 1.00 MEMB H +ATOM 19783 C213 POPC 96 -12.907 29.525 -7.288 1.00 1.00 MEMB C +ATOM 19784 H13R POPC 96 -13.333 28.521 -7.056 1.00 1.00 MEMB H +ATOM 19785 H13S POPC 96 -13.651 30.319 -7.108 1.00 1.00 MEMB H +ATOM 19786 C214 POPC 96 -11.833 29.735 -6.235 1.00 1.00 MEMB C +ATOM 19787 H14R POPC 96 -11.767 30.697 -5.701 1.00 1.00 MEMB H +ATOM 19788 H14S POPC 96 -11.001 29.925 -6.935 1.00 1.00 MEMB H +ATOM 19789 C215 POPC 96 -11.927 28.522 -5.221 1.00 1.00 MEMB C +ATOM 19790 H15R POPC 96 -11.713 27.570 -5.758 1.00 1.00 MEMB H +ATOM 19791 H15S POPC 96 -12.940 28.487 -4.805 1.00 1.00 MEMB H +ATOM 19792 C216 POPC 96 -11.048 28.611 -3.957 1.00 1.00 MEMB C +ATOM 19793 H16R POPC 96 -11.021 29.621 -3.573 1.00 1.00 MEMB H +ATOM 19794 H16S POPC 96 -10.306 28.955 -4.624 1.00 1.00 MEMB H +ATOM 19795 C217 POPC 96 -10.715 27.298 -2.973 1.00 1.00 MEMB C +ATOM 19796 H17R POPC 96 -10.907 26.418 -3.585 1.00 1.00 MEMB H +ATOM 19797 H17S POPC 96 -11.623 27.454 -2.382 1.00 1.00 MEMB H +ATOM 19798 C218 POPC 96 -9.418 26.789 -1.988 1.00 1.00 MEMB C +ATOM 19799 H18R POPC 96 -8.486 26.356 -2.376 1.00 1.00 MEMB H +ATOM 19800 H18S POPC 96 -9.590 26.363 -0.993 1.00 1.00 MEMB H +ATOM 19801 H18T POPC 96 -8.849 27.601 -1.542 1.00 1.00 MEMB H +ATOM 19802 C33 POPC 96 -7.932 32.726 -13.149 1.00 1.00 MEMB C +ATOM 19803 H3X POPC 96 -7.114 32.207 -12.591 1.00 1.00 MEMB H +ATOM 19804 H3Y POPC 96 -8.977 32.437 -12.892 1.00 1.00 MEMB H +ATOM 19805 C34 POPC 96 -7.739 34.129 -12.636 1.00 1.00 MEMB C +ATOM 19806 H4X POPC 96 -8.211 34.876 -13.299 1.00 1.00 MEMB H +ATOM 19807 H4Y POPC 96 -6.636 34.275 -12.594 1.00 1.00 MEMB H +ATOM 19808 C35 POPC 96 -8.422 34.333 -11.296 1.00 1.00 MEMB C +ATOM 19809 H5X POPC 96 -9.523 34.226 -11.405 1.00 1.00 MEMB H +ATOM 19810 H5Y POPC 96 -8.208 35.341 -10.958 1.00 1.00 MEMB H +ATOM 19811 C36 POPC 96 -7.870 33.495 -10.175 1.00 1.00 MEMB C +ATOM 19812 H6X POPC 96 -6.799 33.744 -10.035 1.00 1.00 MEMB H +ATOM 19813 H6Y POPC 96 -7.898 32.450 -10.513 1.00 1.00 MEMB H +ATOM 19814 C37 POPC 96 -8.656 33.607 -8.864 1.00 1.00 MEMB C +ATOM 19815 H7X POPC 96 -9.729 33.370 -9.081 1.00 1.00 MEMB H +ATOM 19816 H7Y POPC 96 -8.610 34.593 -8.370 1.00 1.00 MEMB H +ATOM 19817 C38 POPC 96 -8.152 32.507 -7.957 1.00 1.00 MEMB C +ATOM 19818 H8X POPC 96 -7.088 32.340 -7.785 1.00 1.00 MEMB H +ATOM 19819 H8Y POPC 96 -8.250 31.739 -8.714 1.00 1.00 MEMB H +ATOM 19820 C39 POPC 96 -8.965 32.248 -6.694 1.00 1.00 MEMB C +ATOM 19821 H9X POPC 96 -8.764 31.201 -6.385 1.00 1.00 MEMB H +ATOM 19822 H9Y POPC 96 -10.054 32.341 -6.885 1.00 1.00 MEMB H +ATOM 19823 C310 POPC 96 -8.471 33.001 -5.477 1.00 1.00 MEMB C +ATOM 19824 H10X POPC 96 -8.558 34.095 -5.615 1.00 1.00 MEMB H +ATOM 19825 H10Y POPC 96 -7.409 32.695 -5.319 1.00 1.00 MEMB H +ATOM 19826 C311 POPC 96 -9.201 32.573 -4.229 1.00 1.00 MEMB C +ATOM 19827 H11X POPC 96 -8.632 32.974 -3.361 1.00 1.00 MEMB H +ATOM 19828 H11Y POPC 96 -9.172 31.475 -4.169 1.00 1.00 MEMB H +ATOM 19829 C312 POPC 96 -10.665 32.993 -4.208 1.00 1.00 MEMB C +ATOM 19830 H12X POPC 96 -11.199 32.673 -5.125 1.00 1.00 MEMB H +ATOM 19831 H12Y POPC 96 -10.727 34.100 -4.131 1.00 1.00 MEMB H +ATOM 19832 C313 POPC 96 -11.361 32.378 -3.015 1.00 1.00 MEMB C +ATOM 19833 H13X POPC 96 -11.546 31.309 -3.153 1.00 1.00 MEMB H +ATOM 19834 H13Y POPC 96 -12.371 32.827 -2.899 1.00 1.00 MEMB H +ATOM 19835 C314 POPC 96 -10.482 32.516 -1.780 1.00 1.00 MEMB C +ATOM 19836 H14X POPC 96 -10.213 33.602 -1.683 1.00 1.00 MEMB H +ATOM 19837 H14Y POPC 96 -9.557 31.912 -1.800 1.00 1.00 MEMB H +ATOM 19838 C315 POPC 96 -11.264 32.101 -0.584 1.00 1.00 MEMB C +ATOM 19839 H15X POPC 96 -11.976 31.259 -0.642 1.00 1.00 MEMB H +ATOM 19840 H15Y POPC 96 -11.959 32.911 -0.747 1.00 1.00 MEMB H +ATOM 19841 C316 POPC 96 -10.505 32.153 0.742 1.00 1.00 MEMB C +ATOM 19842 H16X POPC 96 -9.968 33.107 0.917 1.00 1.00 MEMB H +ATOM 19843 H16Y POPC 96 -9.789 31.337 0.793 1.00 1.00 MEMB H +ATOM 19844 H16Z POPC 96 -11.184 31.986 1.593 1.00 1.00 MEMB H +ATOM 19845 N POPC 97 -36.844 1.751 -19.696 1.00 1.00 MEMB N +ATOM 19846 C12 POPC 97 -36.262 2.881 -20.531 1.00 1.00 MEMB C +ATOM 19847 H12A POPC 97 -36.558 2.758 -21.562 1.00 1.00 MEMB H +ATOM 19848 H12B POPC 97 -35.182 2.810 -20.500 1.00 1.00 MEMB H +ATOM 19849 C13 POPC 97 -36.684 0.447 -20.416 1.00 1.00 MEMB C +ATOM 19850 H13A POPC 97 -35.669 0.272 -20.758 1.00 1.00 MEMB H +ATOM 19851 H13B POPC 97 -36.932 -0.398 -19.794 1.00 1.00 MEMB H +ATOM 19852 H13C POPC 97 -37.306 0.398 -21.313 1.00 1.00 MEMB H +ATOM 19853 C14 POPC 97 -36.170 1.773 -18.371 1.00 1.00 MEMB C +ATOM 19854 H14A POPC 97 -35.106 1.670 -18.471 1.00 1.00 MEMB H +ATOM 19855 H14B POPC 97 -36.371 2.766 -17.942 1.00 1.00 MEMB H +ATOM 19856 H14C POPC 97 -36.589 1.036 -17.712 1.00 1.00 MEMB H +ATOM 19857 C15 POPC 97 -38.272 2.043 -19.394 1.00 1.00 MEMB C +ATOM 19858 H15A POPC 97 -38.837 2.102 -20.296 1.00 1.00 MEMB H +ATOM 19859 H15B POPC 97 -38.367 3.058 -19.000 1.00 1.00 MEMB H +ATOM 19860 H15C POPC 97 -38.706 1.347 -18.705 1.00 1.00 MEMB H +ATOM 19861 C11 POPC 97 -36.658 4.319 -20.120 1.00 1.00 MEMB C +ATOM 19862 H11A POPC 97 -37.688 4.484 -20.520 1.00 1.00 MEMB H +ATOM 19863 H11B POPC 97 -35.982 5.061 -20.605 1.00 1.00 MEMB H +ATOM 19864 P POPC 97 -37.373 5.743 -18.089 1.00 1.00 MEMB P +ATOM 19865 O13 POPC 97 -38.520 5.207 -17.337 1.00 1.00 MEMB O +ATOM 19866 O14 POPC 97 -37.655 6.748 -19.137 1.00 1.00 MEMB O +ATOM 19867 O12 POPC 97 -36.609 4.501 -18.706 1.00 1.00 MEMB O +ATOM 19868 O11 POPC 97 -36.349 6.295 -17.061 1.00 1.00 MEMB O +ATOM 19869 C1 POPC 97 -35.028 6.606 -17.435 1.00 1.00 MEMB C +ATOM 19870 HA POPC 97 -35.002 7.573 -17.987 1.00 1.00 MEMB H +ATOM 19871 HB POPC 97 -34.601 5.847 -18.129 1.00 1.00 MEMB H +ATOM 19872 C2 POPC 97 -34.143 6.716 -16.165 1.00 1.00 MEMB C +ATOM 19873 HS POPC 97 -33.117 6.799 -16.442 1.00 1.00 MEMB H +ATOM 19874 O21 POPC 97 -34.177 5.559 -15.313 1.00 1.00 MEMB O +ATOM 19875 C21 POPC 97 -33.484 4.544 -15.825 1.00 1.00 MEMB C +ATOM 19876 O22 POPC 97 -33.085 4.415 -16.966 1.00 1.00 MEMB O +ATOM 19877 C22 POPC 97 -33.189 3.514 -14.726 1.00 1.00 MEMB C +ATOM 19878 H2R POPC 97 -32.725 2.638 -15.219 1.00 1.00 MEMB H +ATOM 19879 H2S POPC 97 -34.168 3.222 -14.302 1.00 1.00 MEMB H +ATOM 19880 C3 POPC 97 -34.504 7.987 -15.326 1.00 1.00 MEMB C +ATOM 19881 HX POPC 97 -34.373 8.876 -15.982 1.00 1.00 MEMB H +ATOM 19882 HY POPC 97 -33.751 8.105 -14.513 1.00 1.00 MEMB H +ATOM 19883 O31 POPC 97 -35.858 8.002 -14.856 1.00 1.00 MEMB O +ATOM 19884 C31 POPC 97 -36.040 7.551 -13.637 1.00 1.00 MEMB C +ATOM 19885 O32 POPC 97 -35.175 7.262 -12.828 1.00 1.00 MEMB O +ATOM 19886 C32 POPC 97 -37.536 7.602 -13.346 1.00 1.00 MEMB C +ATOM 19887 H2X POPC 97 -38.100 7.016 -14.094 1.00 1.00 MEMB H +ATOM 19888 H2Y POPC 97 -37.759 8.678 -13.487 1.00 1.00 MEMB H +ATOM 19889 C23 POPC 97 -32.288 4.026 -13.571 1.00 1.00 MEMB C +ATOM 19890 H3R POPC 97 -32.647 5.046 -13.300 1.00 1.00 MEMB H +ATOM 19891 H3S POPC 97 -31.227 4.119 -13.896 1.00 1.00 MEMB H +ATOM 19892 C24 POPC 97 -32.383 3.136 -12.313 1.00 1.00 MEMB C +ATOM 19893 H4R POPC 97 -31.905 2.158 -12.505 1.00 1.00 MEMB H +ATOM 19894 H4S POPC 97 -33.450 2.936 -12.077 1.00 1.00 MEMB H +ATOM 19895 C25 POPC 97 -31.735 3.760 -11.071 1.00 1.00 MEMB C +ATOM 19896 H5R POPC 97 -32.141 4.788 -10.949 1.00 1.00 MEMB H +ATOM 19897 H5S POPC 97 -30.636 3.846 -11.235 1.00 1.00 MEMB H +ATOM 19898 C26 POPC 97 -31.979 2.985 -9.763 1.00 1.00 MEMB C +ATOM 19899 H6R POPC 97 -31.668 1.924 -9.895 1.00 1.00 MEMB H +ATOM 19900 H6S POPC 97 -33.055 2.995 -9.482 1.00 1.00 MEMB H +ATOM 19901 C27 POPC 97 -31.182 3.609 -8.615 1.00 1.00 MEMB C +ATOM 19902 H7R POPC 97 -30.125 3.699 -8.967 1.00 1.00 MEMB H +ATOM 19903 H7S POPC 97 -31.176 2.939 -7.728 1.00 1.00 MEMB H +ATOM 19904 C28 POPC 97 -31.684 5.020 -8.226 1.00 1.00 MEMB C +ATOM 19905 H8R POPC 97 -31.626 5.662 -9.128 1.00 1.00 MEMB H +ATOM 19906 H8S POPC 97 -30.902 5.430 -7.556 1.00 1.00 MEMB H +ATOM 19907 C29 POPC 97 -33.073 5.155 -7.629 1.00 1.00 MEMB C +ATOM 19908 H91 POPC 97 -33.910 5.083 -8.347 1.00 1.00 MEMB H +ATOM 19909 C210 POPC 97 -33.356 5.453 -6.345 1.00 1.00 MEMB C +ATOM 19910 H101 POPC 97 -34.411 5.571 -6.041 1.00 1.00 MEMB H +ATOM 19911 C211 POPC 97 -32.322 5.700 -5.270 1.00 1.00 MEMB C +ATOM 19912 H11R POPC 97 -32.444 6.727 -4.859 1.00 1.00 MEMB H +ATOM 19913 H11S POPC 97 -31.290 5.644 -5.665 1.00 1.00 MEMB H +ATOM 19914 C212 POPC 97 -32.338 4.714 -4.096 1.00 1.00 MEMB C +ATOM 19915 H12R POPC 97 -33.252 4.957 -3.510 1.00 1.00 MEMB H +ATOM 19916 H12S POPC 97 -31.464 4.908 -3.436 1.00 1.00 MEMB H +ATOM 19917 C213 POPC 97 -32.301 3.216 -4.499 1.00 1.00 MEMB C +ATOM 19918 H13R POPC 97 -31.493 3.070 -5.246 1.00 1.00 MEMB H +ATOM 19919 H13S POPC 97 -33.272 2.972 -4.987 1.00 1.00 MEMB H +ATOM 19920 C214 POPC 97 -32.007 2.197 -3.361 1.00 1.00 MEMB C +ATOM 19921 H14R POPC 97 -30.943 2.263 -3.062 1.00 1.00 MEMB H +ATOM 19922 H14S POPC 97 -32.256 1.173 -3.716 1.00 1.00 MEMB H +ATOM 19923 C215 POPC 97 -32.784 2.458 -2.096 1.00 1.00 MEMB C +ATOM 19924 H15R POPC 97 -33.509 1.682 -1.760 1.00 1.00 MEMB H +ATOM 19925 H15S POPC 97 -33.277 3.326 -2.474 1.00 1.00 MEMB H +ATOM 19926 C216 POPC 97 -32.115 3.235 -1.002 1.00 1.00 MEMB C +ATOM 19927 H16R POPC 97 -31.661 4.178 -1.387 1.00 1.00 MEMB H +ATOM 19928 H16S POPC 97 -31.190 2.708 -0.788 1.00 1.00 MEMB H +ATOM 19929 C217 POPC 97 -33.077 3.636 0.173 1.00 1.00 MEMB C +ATOM 19930 H17R POPC 97 -33.378 4.608 -0.243 1.00 1.00 MEMB H +ATOM 19931 H17S POPC 97 -32.458 3.839 1.030 1.00 1.00 MEMB H +ATOM 19932 C218 POPC 97 -34.130 2.857 1.027 1.00 1.00 MEMB C +ATOM 19933 H18R POPC 97 -34.667 2.101 0.442 1.00 1.00 MEMB H +ATOM 19934 H18S POPC 97 -34.831 3.460 1.623 1.00 1.00 MEMB H +ATOM 19935 H18T POPC 97 -33.638 2.412 1.918 1.00 1.00 MEMB H +ATOM 19936 C33 POPC 97 -37.976 7.222 -11.917 1.00 1.00 MEMB C +ATOM 19937 H3X POPC 97 -39.073 7.417 -11.853 1.00 1.00 MEMB H +ATOM 19938 H3Y POPC 97 -37.430 7.857 -11.181 1.00 1.00 MEMB H +ATOM 19939 C34 POPC 97 -37.768 5.798 -11.466 1.00 1.00 MEMB C +ATOM 19940 H4X POPC 97 -36.707 5.563 -11.692 1.00 1.00 MEMB H +ATOM 19941 H4Y POPC 97 -38.433 5.128 -12.052 1.00 1.00 MEMB H +ATOM 19942 C35 POPC 97 -38.012 5.681 -9.956 1.00 1.00 MEMB C +ATOM 19943 H5X POPC 97 -39.043 6.020 -9.708 1.00 1.00 MEMB H +ATOM 19944 H5Y POPC 97 -37.309 6.361 -9.418 1.00 1.00 MEMB H +ATOM 19945 C36 POPC 97 -37.740 4.273 -9.434 1.00 1.00 MEMB C +ATOM 19946 H6X POPC 97 -36.731 3.963 -9.792 1.00 1.00 MEMB H +ATOM 19947 H6Y POPC 97 -38.488 3.554 -9.832 1.00 1.00 MEMB H +ATOM 19948 C37 POPC 97 -37.704 4.192 -7.910 1.00 1.00 MEMB C +ATOM 19949 H7X POPC 97 -36.701 4.539 -7.572 1.00 1.00 MEMB H +ATOM 19950 H7Y POPC 97 -37.811 3.123 -7.615 1.00 1.00 MEMB H +ATOM 19951 C38 POPC 97 -38.782 5.014 -7.204 1.00 1.00 MEMB C +ATOM 19952 H8X POPC 97 -39.796 4.690 -7.519 1.00 1.00 MEMB H +ATOM 19953 H8Y POPC 97 -38.663 6.104 -7.407 1.00 1.00 MEMB H +ATOM 19954 C39 POPC 97 -38.668 4.833 -5.717 1.00 1.00 MEMB C +ATOM 19955 H9X POPC 97 -38.654 3.747 -5.448 1.00 1.00 MEMB H +ATOM 19956 H9Y POPC 97 -39.552 5.282 -5.215 1.00 1.00 MEMB H +ATOM 19957 C310 POPC 97 -37.405 5.481 -5.201 1.00 1.00 MEMB C +ATOM 19958 H10X POPC 97 -37.356 6.588 -5.259 1.00 1.00 MEMB H +ATOM 19959 H10Y POPC 97 -36.467 5.014 -5.587 1.00 1.00 MEMB H +ATOM 19960 C311 POPC 97 -37.395 5.160 -3.776 1.00 1.00 MEMB C +ATOM 19961 H11X POPC 97 -36.498 5.664 -3.394 1.00 1.00 MEMB H +ATOM 19962 H11Y POPC 97 -37.327 4.046 -3.801 1.00 1.00 MEMB H +ATOM 19963 C312 POPC 97 -38.554 5.724 -3.018 1.00 1.00 MEMB C +ATOM 19964 H12X POPC 97 -39.508 5.183 -3.222 1.00 1.00 MEMB H +ATOM 19965 H12Y POPC 97 -38.626 6.831 -3.058 1.00 1.00 MEMB H +ATOM 19966 C313 POPC 97 -38.378 5.520 -1.603 1.00 1.00 MEMB C +ATOM 19967 H13X POPC 97 -38.379 4.499 -1.373 1.00 1.00 MEMB H +ATOM 19968 H13Y POPC 97 -39.388 5.378 -1.195 1.00 1.00 MEMB H +ATOM 19969 C314 POPC 97 -37.101 6.112 -0.923 1.00 1.00 MEMB C +ATOM 19970 H14X POPC 97 -36.087 5.959 -1.317 1.00 1.00 MEMB H +ATOM 19971 H14Y POPC 97 -37.005 5.495 0.005 1.00 1.00 MEMB H +ATOM 19972 C315 POPC 97 -37.231 7.562 -0.786 1.00 1.00 MEMB C +ATOM 19973 H15X POPC 97 -37.237 8.049 -1.767 1.00 1.00 MEMB H +ATOM 19974 H15Y POPC 97 -36.347 7.932 -0.195 1.00 1.00 MEMB H +ATOM 19975 C316 POPC 97 -38.551 7.557 -0.088 1.00 1.00 MEMB C +ATOM 19976 H16X POPC 97 -38.233 6.966 0.778 1.00 1.00 MEMB H +ATOM 19977 H16Y POPC 97 -39.464 7.077 -0.413 1.00 1.00 MEMB H +ATOM 19978 H16Z POPC 97 -38.984 8.443 0.311 1.00 1.00 MEMB H +ATOM 19979 N POPC 98 12.169 34.372 -19.135 1.00 1.00 MEMB N +ATOM 19980 C12 POPC 98 13.589 34.575 -18.700 1.00 1.00 MEMB C +ATOM 19981 H12A POPC 98 13.700 35.553 -18.244 1.00 1.00 MEMB H +ATOM 19982 H12B POPC 98 14.212 34.550 -19.592 1.00 1.00 MEMB H +ATOM 19983 C13 POPC 98 11.807 35.633 -19.695 1.00 1.00 MEMB C +ATOM 19984 H13A POPC 98 10.715 35.632 -19.666 1.00 1.00 MEMB H +ATOM 19985 H13B POPC 98 12.075 36.410 -18.972 1.00 1.00 MEMB H +ATOM 19986 H13C POPC 98 12.074 35.944 -20.690 1.00 1.00 MEMB H +ATOM 19987 C14 POPC 98 11.928 33.485 -20.281 1.00 1.00 MEMB C +ATOM 19988 H14A POPC 98 10.881 33.416 -20.540 1.00 1.00 MEMB H +ATOM 19989 H14B POPC 98 12.412 33.947 -21.125 1.00 1.00 MEMB H +ATOM 19990 H14C POPC 98 12.387 32.515 -20.158 1.00 1.00 MEMB H +ATOM 19991 C15 POPC 98 11.354 33.853 -17.968 1.00 1.00 MEMB C +ATOM 19992 H15A POPC 98 11.797 32.903 -17.651 1.00 1.00 MEMB H +ATOM 19993 H15B POPC 98 10.315 33.672 -18.211 1.00 1.00 MEMB H +ATOM 19994 H15C POPC 98 11.424 34.494 -17.095 1.00 1.00 MEMB H +ATOM 19995 C11 POPC 98 14.091 33.529 -17.716 1.00 1.00 MEMB C +ATOM 19996 H11A POPC 98 13.662 33.685 -16.697 1.00 1.00 MEMB H +ATOM 19997 H11B POPC 98 15.186 33.645 -17.615 1.00 1.00 MEMB H +ATOM 19998 P POPC 98 14.637 31.685 -19.410 1.00 1.00 MEMB P +ATOM 19999 O13 POPC 98 15.085 32.798 -20.287 1.00 1.00 MEMB O +ATOM 20000 O14 POPC 98 13.942 30.531 -20.012 1.00 1.00 MEMB O +ATOM 20001 O12 POPC 98 13.740 32.248 -18.225 1.00 1.00 MEMB O +ATOM 20002 O11 POPC 98 15.821 31.169 -18.539 1.00 1.00 MEMB O +ATOM 20003 C1 POPC 98 16.756 30.328 -19.191 1.00 1.00 MEMB C +ATOM 20004 HA POPC 98 17.305 30.917 -19.966 1.00 1.00 MEMB H +ATOM 20005 HB POPC 98 16.274 29.446 -19.664 1.00 1.00 MEMB H +ATOM 20006 C2 POPC 98 17.756 29.773 -18.177 1.00 1.00 MEMB C +ATOM 20007 HS POPC 98 18.279 28.883 -18.588 1.00 1.00 MEMB H +ATOM 20008 O21 POPC 98 17.229 29.453 -16.882 1.00 1.00 MEMB O +ATOM 20009 C21 POPC 98 16.099 28.828 -16.722 1.00 1.00 MEMB C +ATOM 20010 O22 POPC 98 15.648 27.970 -17.463 1.00 1.00 MEMB O +ATOM 20011 C22 POPC 98 15.482 29.304 -15.393 1.00 1.00 MEMB C +ATOM 20012 H2R POPC 98 16.282 29.597 -14.679 1.00 1.00 MEMB H +ATOM 20013 H2S POPC 98 14.946 28.433 -14.974 1.00 1.00 MEMB H +ATOM 20014 C3 POPC 98 18.845 30.823 -17.970 1.00 1.00 MEMB C +ATOM 20015 HX POPC 98 19.438 30.982 -18.895 1.00 1.00 MEMB H +ATOM 20016 HY POPC 98 19.481 30.303 -17.227 1.00 1.00 MEMB H +ATOM 20017 O31 POPC 98 18.379 32.116 -17.511 1.00 1.00 MEMB O +ATOM 20018 C31 POPC 98 18.023 32.141 -16.236 1.00 1.00 MEMB C +ATOM 20019 O32 POPC 98 18.158 31.259 -15.420 1.00 1.00 MEMB O +ATOM 20020 C32 POPC 98 17.525 33.503 -15.845 1.00 1.00 MEMB C +ATOM 20021 H2X POPC 98 16.715 33.786 -16.511 1.00 1.00 MEMB H +ATOM 20022 H2Y POPC 98 18.387 34.203 -15.967 1.00 1.00 MEMB H +ATOM 20023 C23 POPC 98 14.500 30.490 -15.578 1.00 1.00 MEMB C +ATOM 20024 H3R POPC 98 13.844 30.264 -16.450 1.00 1.00 MEMB H +ATOM 20025 H3S POPC 98 15.059 31.413 -15.858 1.00 1.00 MEMB H +ATOM 20026 C24 POPC 98 13.543 30.710 -14.381 1.00 1.00 MEMB C +ATOM 20027 H4R POPC 98 13.201 29.737 -13.981 1.00 1.00 MEMB H +ATOM 20028 H4S POPC 98 12.676 31.282 -14.782 1.00 1.00 MEMB H +ATOM 20029 C25 POPC 98 14.131 31.522 -13.233 1.00 1.00 MEMB C +ATOM 20030 H5R POPC 98 14.444 32.436 -13.774 1.00 1.00 MEMB H +ATOM 20031 H5S POPC 98 15.046 31.034 -12.825 1.00 1.00 MEMB H +ATOM 20032 C26 POPC 98 13.207 31.917 -12.043 1.00 1.00 MEMB C +ATOM 20033 H6R POPC 98 13.835 32.382 -11.247 1.00 1.00 MEMB H +ATOM 20034 H6S POPC 98 12.764 31.034 -11.556 1.00 1.00 MEMB H +ATOM 20035 C27 POPC 98 12.114 32.952 -12.361 1.00 1.00 MEMB C +ATOM 20036 H7R POPC 98 11.230 32.405 -12.745 1.00 1.00 MEMB H +ATOM 20037 H7S POPC 98 12.482 33.633 -13.164 1.00 1.00 MEMB H +ATOM 20038 C28 POPC 98 11.689 33.834 -11.157 1.00 1.00 MEMB C +ATOM 20039 H8R POPC 98 10.999 34.608 -11.572 1.00 1.00 MEMB H +ATOM 20040 H8S POPC 98 12.583 34.392 -10.797 1.00 1.00 MEMB H +ATOM 20041 C29 POPC 98 10.954 33.095 -10.052 1.00 1.00 MEMB C +ATOM 20042 H91 POPC 98 9.898 32.903 -10.290 1.00 1.00 MEMB H +ATOM 20043 C210 POPC 98 11.404 32.617 -8.869 1.00 1.00 MEMB C +ATOM 20044 H101 POPC 98 10.681 32.155 -8.181 1.00 1.00 MEMB H +ATOM 20045 C211 POPC 98 12.794 32.680 -8.299 1.00 1.00 MEMB C +ATOM 20046 H11R POPC 98 12.761 33.003 -7.234 1.00 1.00 MEMB H +ATOM 20047 H11S POPC 98 13.343 33.472 -8.822 1.00 1.00 MEMB H +ATOM 20048 C212 POPC 98 13.603 31.358 -8.384 1.00 1.00 MEMB C +ATOM 20049 H12R POPC 98 14.625 31.550 -7.992 1.00 1.00 MEMB H +ATOM 20050 H12S POPC 98 13.714 31.039 -9.442 1.00 1.00 MEMB H +ATOM 20051 C213 POPC 98 12.967 30.201 -7.599 1.00 1.00 MEMB C +ATOM 20052 H13R POPC 98 12.096 29.852 -8.199 1.00 1.00 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-18.829 -34.135 -12.685 1.00 1.00 MEMB C +ATOM 20426 H3R POPC 101 -18.164 -33.686 -11.908 1.00 1.00 MEMB H +ATOM 20427 H3S POPC 101 -18.778 -35.240 -12.546 1.00 1.00 MEMB H +ATOM 20428 C24 POPC 101 -20.275 -33.665 -12.468 1.00 1.00 MEMB C +ATOM 20429 H4R POPC 101 -20.960 -34.070 -13.244 1.00 1.00 MEMB H +ATOM 20430 H4S POPC 101 -20.400 -32.565 -12.414 1.00 1.00 MEMB H +ATOM 20431 C25 POPC 101 -20.716 -34.179 -11.131 1.00 1.00 MEMB C +ATOM 20432 H5R POPC 101 -20.483 -35.265 -11.201 1.00 1.00 MEMB H +ATOM 20433 H5S POPC 101 -21.814 -34.059 -10.990 1.00 1.00 MEMB H +ATOM 20434 C26 POPC 101 -19.990 -33.461 -9.987 1.00 1.00 MEMB C +ATOM 20435 H6R POPC 101 -20.201 -32.373 -10.063 1.00 1.00 MEMB H +ATOM 20436 H6S POPC 101 -18.909 -33.710 -9.923 1.00 1.00 MEMB H +ATOM 20437 C27 POPC 101 -20.577 -33.796 -8.675 1.00 1.00 MEMB C +ATOM 20438 H7R POPC 101 -20.106 -34.716 -8.242 1.00 1.00 MEMB H +ATOM 20439 H7S POPC 101 -21.650 -33.940 -8.978 1.00 1.00 MEMB H +ATOM 20440 C28 POPC 101 -20.733 -32.772 -7.560 1.00 1.00 MEMB C +ATOM 20441 H8R POPC 101 -21.540 -33.254 -7.065 1.00 1.00 MEMB H +ATOM 20442 H8S POPC 101 -21.188 -31.841 -7.935 1.00 1.00 MEMB H +ATOM 20443 C29 POPC 101 -19.312 -32.650 -7.028 1.00 1.00 MEMB C +ATOM 20444 H91 POPC 101 -18.872 -31.807 -7.452 1.00 1.00 MEMB H +ATOM 20445 C210 POPC 101 -18.584 -33.273 -6.013 1.00 1.00 MEMB C +ATOM 20446 H101 POPC 101 -17.579 -32.903 -5.861 1.00 1.00 MEMB H +ATOM 20447 C211 POPC 101 -18.789 -34.594 -5.331 1.00 1.00 MEMB C +ATOM 20448 H11R POPC 101 -19.714 -35.016 -5.644 1.00 1.00 MEMB H +ATOM 20449 H11S POPC 101 -18.801 -34.314 -4.221 1.00 1.00 MEMB H +ATOM 20450 C212 POPC 101 -17.940 -35.813 -5.277 1.00 1.00 MEMB C +ATOM 20451 H12R POPC 101 -17.057 -35.556 -4.654 1.00 1.00 MEMB H +ATOM 20452 H12S POPC 101 -17.667 -36.048 -6.325 1.00 1.00 MEMB H +ATOM 20453 C213 POPC 101 -18.687 -37.012 -4.658 1.00 1.00 MEMB C +ATOM 20454 H13R POPC 101 -19.617 -37.251 -5.208 1.00 1.00 MEMB H +ATOM 20455 H13S POPC 101 -19.028 -36.798 -3.623 1.00 1.00 MEMB H +ATOM 20456 C214 POPC 101 -17.766 -38.222 -4.672 1.00 1.00 MEMB C +ATOM 20457 H14R POPC 101 -17.396 -38.381 -5.706 1.00 1.00 MEMB H +ATOM 20458 H14S POPC 101 -18.323 -39.121 -4.327 1.00 1.00 MEMB H +ATOM 20459 C215 POPC 101 -16.551 -38.005 -3.778 1.00 1.00 MEMB C +ATOM 20460 H15R POPC 101 -15.910 -37.179 -4.161 1.00 1.00 MEMB H +ATOM 20461 H15S POPC 101 -15.939 -38.931 -3.834 1.00 1.00 MEMB H +ATOM 20462 C216 POPC 101 -17.022 -37.695 -2.354 1.00 1.00 MEMB C +ATOM 20463 H16R POPC 101 -17.809 -38.444 -2.094 1.00 1.00 MEMB H +ATOM 20464 H16S POPC 101 -17.460 -36.676 -2.286 1.00 1.00 MEMB H +ATOM 20465 C217 POPC 101 -15.923 -37.776 -1.319 1.00 1.00 MEMB C +ATOM 20466 H17R POPC 101 -15.025 -37.218 -1.663 1.00 1.00 MEMB H +ATOM 20467 H17S POPC 101 -15.710 -38.845 -1.275 1.00 1.00 MEMB H +ATOM 20468 C218 POPC 101 -16.340 -37.393 0.095 1.00 1.00 MEMB C +ATOM 20469 H18R POPC 101 -16.176 -36.311 0.274 1.00 1.00 MEMB H +ATOM 20470 H18S POPC 101 -15.743 -37.981 0.828 1.00 1.00 MEMB H 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H7Y POPC 101 -18.792 -29.854 -11.694 1.00 1.00 MEMB H +ATOM 20487 C38 POPC 101 -17.766 -31.043 -10.237 1.00 1.00 MEMB C +ATOM 20488 H8X POPC 101 -16.791 -31.565 -10.118 1.00 1.00 MEMB H +ATOM 20489 H8Y POPC 101 -18.540 -31.532 -9.627 1.00 1.00 MEMB H +ATOM 20490 C39 POPC 101 -17.710 -29.838 -9.410 1.00 1.00 MEMB C +ATOM 20491 H9X POPC 101 -18.434 -28.986 -9.449 1.00 1.00 MEMB H +ATOM 20492 H9Y POPC 101 -17.020 -29.328 -10.043 1.00 1.00 MEMB H +ATOM 20493 C310 POPC 101 -17.202 -30.285 -8.003 1.00 1.00 MEMB C +ATOM 20494 H10X POPC 101 -17.947 -30.229 -7.196 1.00 1.00 MEMB H +ATOM 20495 H10Y POPC 101 -16.922 -29.308 -8.117 1.00 1.00 MEMB H +ATOM 20496 C311 POPC 101 -15.801 -30.859 -7.553 1.00 1.00 MEMB C +ATOM 20497 H11X POPC 101 -14.829 -30.410 -7.838 1.00 1.00 MEMB H +ATOM 20498 H11Y POPC 101 -15.705 -31.840 -8.026 1.00 1.00 MEMB H +ATOM 20499 C312 POPC 101 -15.478 -30.781 -6.060 1.00 1.00 MEMB C +ATOM 20500 H12X POPC 101 -16.408 -31.044 -5.542 1.00 1.00 MEMB H +ATOM 20501 H12Y POPC 101 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-16.491 1.00 1.00 MEMB C +ATOM 20548 H2R POPC 102 26.767 31.293 -17.167 1.00 1.00 MEMB H +ATOM 20549 H2S POPC 102 25.650 30.015 -16.588 1.00 1.00 MEMB H +ATOM 20550 C3 POPC 102 21.358 31.576 -16.495 1.00 1.00 MEMB C +ATOM 20551 HX POPC 102 21.283 30.460 -16.525 1.00 1.00 MEMB H +ATOM 20552 HY POPC 102 20.559 32.100 -17.030 1.00 1.00 MEMB H +ATOM 20553 O31 POPC 102 21.354 32.139 -15.180 1.00 1.00 MEMB O +ATOM 20554 C31 POPC 102 20.733 31.417 -14.266 1.00 1.00 MEMB C +ATOM 20555 O32 POPC 102 20.387 30.249 -14.383 1.00 1.00 MEMB O +ATOM 20556 C32 POPC 102 20.556 32.299 -13.037 1.00 1.00 MEMB C +ATOM 20557 H2X POPC 102 19.870 33.150 -13.219 1.00 1.00 MEMB H +ATOM 20558 H2Y POPC 102 21.551 32.733 -12.818 1.00 1.00 MEMB H +ATOM 20559 C23 POPC 102 26.268 31.379 -15.021 1.00 1.00 MEMB C +ATOM 20560 H3R POPC 102 26.297 32.475 -14.817 1.00 1.00 MEMB H +ATOM 20561 H3S POPC 102 27.295 30.993 -14.831 1.00 1.00 MEMB H +ATOM 20562 C24 POPC 102 25.279 30.660 -14.090 1.00 1.00 MEMB C +ATOM 20563 H4R POPC 102 24.982 29.686 -14.543 1.00 1.00 MEMB H +ATOM 20564 H4S POPC 102 24.359 31.276 -13.984 1.00 1.00 MEMB H +ATOM 20565 C25 POPC 102 25.841 30.276 -12.731 1.00 1.00 MEMB C +ATOM 20566 H5R POPC 102 26.789 29.698 -12.840 1.00 1.00 MEMB H +ATOM 20567 H5S POPC 102 25.098 29.662 -12.170 1.00 1.00 MEMB H +ATOM 20568 C26 POPC 102 26.147 31.424 -11.810 1.00 1.00 MEMB C +ATOM 20569 H6R POPC 102 25.235 32.039 -11.645 1.00 1.00 MEMB H +ATOM 20570 H6S POPC 102 26.904 32.058 -12.323 1.00 1.00 MEMB H +ATOM 20571 C27 POPC 102 26.636 30.732 -10.529 1.00 1.00 MEMB C +ATOM 20572 H7R POPC 102 27.666 30.320 -10.717 1.00 1.00 MEMB H +ATOM 20573 H7S POPC 102 25.950 29.968 -10.133 1.00 1.00 MEMB H +ATOM 20574 C28 POPC 102 26.650 31.549 -9.286 1.00 1.00 MEMB C +ATOM 20575 H8R POPC 102 27.586 32.030 -9.708 1.00 1.00 MEMB H +ATOM 20576 H8S POPC 102 27.274 31.166 -8.449 1.00 1.00 MEMB H +ATOM 20577 C29 POPC 102 25.465 32.553 -8.992 1.00 1.00 MEMB C +ATOM 20578 H91 POPC 102 25.033 33.141 -9.824 1.00 1.00 MEMB 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20610 H4X POPC 102 21.951 31.412 -10.840 1.00 1.00 MEMB H +ATOM 20611 H4Y POPC 102 21.771 30.082 -12.031 1.00 1.00 MEMB H +ATOM 20612 C35 POPC 102 20.693 29.775 -10.164 1.00 1.00 MEMB C +ATOM 20613 H5X POPC 102 20.050 28.994 -10.629 1.00 1.00 MEMB H +ATOM 20614 H5Y POPC 102 20.049 30.421 -9.529 1.00 1.00 MEMB H +ATOM 20615 C36 POPC 102 21.753 29.120 -9.279 1.00 1.00 MEMB C +ATOM 20616 H6X POPC 102 22.437 29.910 -8.895 1.00 1.00 MEMB H +ATOM 20617 H6Y POPC 102 22.372 28.428 -9.894 1.00 1.00 MEMB H +ATOM 20618 C37 POPC 102 21.106 28.342 -8.115 1.00 1.00 MEMB C +ATOM 20619 H7X POPC 102 21.896 27.918 -7.457 1.00 1.00 MEMB H +ATOM 20620 H7Y POPC 102 20.529 27.494 -8.548 1.00 1.00 MEMB H +ATOM 20621 C38 POPC 102 20.115 29.149 -7.251 1.00 1.00 MEMB C +ATOM 20622 H8X POPC 102 19.256 29.457 -7.885 1.00 1.00 MEMB H +ATOM 20623 H8Y POPC 102 20.632 30.065 -6.886 1.00 1.00 MEMB H +ATOM 20624 C39 POPC 102 19.541 28.300 -6.100 1.00 1.00 MEMB C +ATOM 20625 H9X POPC 102 20.363 28.045 -5.394 1.00 1.00 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-26.466 -30.928 -9.890 1.00 1.00 MEMB C +ATOM 20703 H6R POPC 103 -26.928 -30.502 -8.957 1.00 1.00 MEMB H +ATOM 20704 H6S POPC 103 -25.556 -30.339 -10.088 1.00 1.00 MEMB H +ATOM 20705 C27 POPC 103 -26.322 -32.413 -9.727 1.00 1.00 MEMB C +ATOM 20706 H7R POPC 103 -25.749 -32.754 -10.615 1.00 1.00 MEMB H +ATOM 20707 H7S POPC 103 -27.319 -32.926 -9.779 1.00 1.00 MEMB H +ATOM 20708 C28 POPC 103 -25.644 -32.769 -8.414 1.00 1.00 MEMB C +ATOM 20709 H8R POPC 103 -25.318 -33.817 -8.598 1.00 1.00 MEMB H +ATOM 20710 H8S POPC 103 -26.404 -32.777 -7.602 1.00 1.00 MEMB H +ATOM 20711 C29 POPC 103 -24.454 -31.895 -8.075 1.00 1.00 MEMB C +ATOM 20712 H91 POPC 103 -23.619 -32.025 -8.780 1.00 1.00 MEMB H +ATOM 20713 C210 POPC 103 -24.325 -30.944 -7.123 1.00 1.00 MEMB C +ATOM 20714 H101 POPC 103 -23.366 -30.410 -7.060 1.00 1.00 MEMB H +ATOM 20715 C211 POPC 103 -25.324 -30.454 -6.103 1.00 1.00 MEMB C +ATOM 20716 H11R POPC 103 -26.315 -30.352 -6.598 1.00 1.00 MEMB H +ATOM 20717 H11S POPC 103 -25.040 -29.420 -5.806 1.00 1.00 MEMB H +ATOM 20718 C212 POPC 103 -25.594 -31.282 -4.820 1.00 1.00 MEMB C +ATOM 20719 H12R POPC 103 -25.915 -32.303 -5.115 1.00 1.00 MEMB H +ATOM 20720 H12S POPC 103 -26.457 -30.774 -4.326 1.00 1.00 MEMB H +ATOM 20721 C213 POPC 103 -24.491 -31.381 -3.743 1.00 1.00 MEMB C +ATOM 20722 H13R POPC 103 -23.677 -32.058 -4.078 1.00 1.00 MEMB H +ATOM 20723 H13S POPC 103 -24.955 -31.862 -2.848 1.00 1.00 MEMB H +ATOM 20724 C214 POPC 103 -23.949 -30.002 -3.329 1.00 1.00 MEMB C +ATOM 20725 H14R POPC 103 -24.826 -29.417 -2.968 1.00 1.00 MEMB H +ATOM 20726 H14S POPC 103 -23.540 -29.482 -4.220 1.00 1.00 MEMB H +ATOM 20727 C215 POPC 103 -22.860 -29.994 -2.237 1.00 1.00 MEMB C +ATOM 20728 H15R POPC 103 -23.160 -30.679 -1.415 1.00 1.00 MEMB H +ATOM 20729 H15S POPC 103 -22.819 -28.967 -1.802 1.00 1.00 MEMB H +ATOM 20730 C216 POPC 103 -21.458 -30.371 -2.765 1.00 1.00 MEMB C +ATOM 20731 H16R POPC 103 -21.048 -29.548 -3.388 1.00 1.00 MEMB H +ATOM 20732 H16S POPC 103 -21.591 -31.242 -3.434 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103 -26.662 -25.515 -4.161 1.00 1.00 MEMB H +ATOM 20764 C311 POPC 103 -25.252 -25.645 -2.497 1.00 1.00 MEMB C +ATOM 20765 H11X POPC 103 -25.178 -24.540 -2.379 1.00 1.00 MEMB H +ATOM 20766 H11Y POPC 103 -24.258 -26.089 -2.277 1.00 1.00 MEMB H +ATOM 20767 C312 POPC 103 -26.226 -26.234 -1.477 1.00 1.00 MEMB C +ATOM 20768 H12X POPC 103 -26.359 -27.321 -1.630 1.00 1.00 MEMB H +ATOM 20769 H12Y POPC 103 -27.208 -25.791 -1.735 1.00 1.00 MEMB H +ATOM 20770 C313 POPC 103 -25.752 -26.010 -0.035 1.00 1.00 MEMB C +ATOM 20771 H13X POPC 103 -26.526 -26.109 0.731 1.00 1.00 MEMB H +ATOM 20772 H13Y POPC 103 -25.397 -24.963 0.087 1.00 1.00 MEMB H +ATOM 20773 C314 POPC 103 -24.924 -27.178 0.513 1.00 1.00 MEMB C +ATOM 20774 H14X POPC 103 -24.068 -27.348 -0.161 1.00 1.00 MEMB H +ATOM 20775 H14Y POPC 103 -25.588 -28.065 0.610 1.00 1.00 MEMB H +ATOM 20776 C315 POPC 103 -24.450 -26.870 1.909 1.00 1.00 MEMB C +ATOM 20777 H15X POPC 103 -25.341 -26.515 2.492 1.00 1.00 MEMB H +ATOM 20778 H15Y POPC 103 -23.661 -26.104 1.696 1.00 1.00 MEMB H +ATOM 20779 C316 POPC 103 -23.769 -27.826 2.833 1.00 1.00 MEMB C +ATOM 20780 H16X POPC 103 -24.532 -28.501 3.269 1.00 1.00 MEMB H +ATOM 20781 H16Y POPC 103 -23.299 -27.225 3.657 1.00 1.00 MEMB H +ATOM 20782 H16Z POPC 103 -22.989 -28.331 2.233 1.00 1.00 MEMB H +ATOM 20783 N POPC 104 5.394 40.506 -17.165 1.00 1.00 MEMB N +ATOM 20784 C12 POPC 104 4.577 39.324 -17.678 1.00 1.00 MEMB C +ATOM 20785 H12A POPC 104 3.678 39.711 -18.154 1.00 1.00 MEMB H +ATOM 20786 H12B POPC 104 4.275 38.710 -16.840 1.00 1.00 MEMB H +ATOM 20787 C13 POPC 104 5.345 41.590 -18.194 1.00 1.00 MEMB C +ATOM 20788 H13A POPC 104 5.842 42.490 -17.865 1.00 1.00 MEMB H +ATOM 20789 H13B POPC 104 5.846 41.216 -19.089 1.00 1.00 MEMB H +ATOM 20790 H13C POPC 104 4.325 41.822 -18.480 1.00 1.00 MEMB H +ATOM 20791 C14 POPC 104 4.755 40.973 -15.906 1.00 1.00 MEMB C +ATOM 20792 H14A POPC 104 5.093 41.970 -15.678 1.00 1.00 MEMB H +ATOM 20793 H14B POPC 104 3.677 40.965 -16.019 1.00 1.00 MEMB H +ATOM 20794 H14C POPC 104 5.017 40.323 -15.076 1.00 1.00 MEMB H +ATOM 20795 C15 POPC 104 6.836 40.201 -16.903 1.00 1.00 MEMB C +ATOM 20796 H15A POPC 104 6.960 39.418 -16.165 1.00 1.00 MEMB H +ATOM 20797 H15B POPC 104 7.371 41.084 -16.553 1.00 1.00 MEMB H +ATOM 20798 H15C POPC 104 7.301 39.863 -17.824 1.00 1.00 MEMB H +ATOM 20799 C11 POPC 104 5.173 38.379 -18.731 1.00 1.00 MEMB C +ATOM 20800 H11A POPC 104 4.396 37.621 -18.995 1.00 1.00 MEMB H +ATOM 20801 H11B POPC 104 6.023 37.865 -18.224 1.00 1.00 MEMB H +ATOM 20802 P POPC 104 6.475 38.367 -20.971 1.00 1.00 MEMB P +ATOM 20803 O13 POPC 104 7.491 39.385 -21.328 1.00 1.00 MEMB O +ATOM 20804 O14 POPC 104 5.681 37.728 -22.048 1.00 1.00 MEMB O +ATOM 20805 O12 POPC 104 5.546 39.090 -19.909 1.00 1.00 MEMB O +ATOM 20806 O11 POPC 104 7.126 37.218 -20.103 1.00 1.00 MEMB O +ATOM 20807 C1 POPC 104 8.507 37.320 -19.797 1.00 1.00 MEMB C +ATOM 20808 HA POPC 104 8.802 38.351 -19.478 1.00 1.00 MEMB H +ATOM 20809 HB POPC 104 9.105 37.047 -20.700 1.00 1.00 MEMB H +ATOM 20810 C2 POPC 104 8.891 36.378 -18.643 1.00 1.00 MEMB C +ATOM 20811 HS POPC 104 9.107 35.371 -19.086 1.00 1.00 MEMB H +ATOM 20812 O21 POPC 104 7.964 36.293 -17.610 1.00 1.00 MEMB O +ATOM 20813 C21 POPC 104 7.110 35.329 -17.690 1.00 1.00 MEMB C +ATOM 20814 O22 POPC 104 6.931 34.527 -18.593 1.00 1.00 MEMB O +ATOM 20815 C22 POPC 104 6.496 35.296 -16.310 1.00 1.00 MEMB C +ATOM 20816 H2R POPC 104 6.926 36.117 -15.700 1.00 1.00 MEMB H +ATOM 20817 H2S POPC 104 6.769 34.321 -15.856 1.00 1.00 MEMB H +ATOM 20818 C3 POPC 104 10.160 36.863 -17.982 1.00 1.00 MEMB C +ATOM 20819 HX POPC 104 10.650 37.287 -18.857 1.00 1.00 MEMB H +ATOM 20820 HY POPC 104 10.722 36.077 -17.427 1.00 1.00 MEMB H +ATOM 20821 O31 POPC 104 10.253 38.085 -17.421 1.00 1.00 MEMB O +ATOM 20822 C31 POPC 104 10.429 37.988 -16.159 1.00 1.00 MEMB C +ATOM 20823 O32 POPC 104 10.216 37.041 -15.432 1.00 1.00 MEMB O +ATOM 20824 C32 POPC 104 10.870 39.305 -15.791 1.00 1.00 MEMB C +ATOM 20825 H2X POPC 104 10.814 39.878 -16.731 1.00 1.00 MEMB H +ATOM 20826 H2Y POPC 104 11.933 39.346 -15.473 1.00 1.00 MEMB H +ATOM 20827 C23 POPC 104 4.990 35.488 -16.416 1.00 1.00 MEMB C +ATOM 20828 H3R POPC 104 4.669 34.639 -16.956 1.00 1.00 MEMB H +ATOM 20829 H3S POPC 104 4.704 36.372 -17.016 1.00 1.00 MEMB H +ATOM 20830 C24 POPC 104 4.226 35.395 -15.115 1.00 1.00 MEMB C +ATOM 20831 H4R POPC 104 4.466 34.429 -14.610 1.00 1.00 MEMB H +ATOM 20832 H4S POPC 104 3.131 35.399 -15.329 1.00 1.00 MEMB H +ATOM 20833 C25 POPC 104 4.627 36.570 -14.250 1.00 1.00 MEMB C +ATOM 20834 H5R POPC 104 4.194 37.521 -14.628 1.00 1.00 MEMB H +ATOM 20835 H5S POPC 104 5.733 36.664 -14.237 1.00 1.00 MEMB H +ATOM 20836 C26 POPC 104 4.260 36.384 -12.811 1.00 1.00 MEMB C +ATOM 20837 H6R POPC 104 4.813 37.158 -12.228 1.00 1.00 MEMB H +ATOM 20838 H6S POPC 104 4.590 35.391 -12.428 1.00 1.00 MEMB H +ATOM 20839 C27 POPC 104 2.786 36.635 -12.567 1.00 1.00 MEMB C +ATOM 20840 H7R POPC 104 2.207 35.713 -12.821 1.00 1.00 MEMB H +ATOM 20841 H7S POPC 104 2.387 37.434 -13.228 1.00 1.00 MEMB H +ATOM 20842 C28 POPC 104 2.665 37.099 -11.113 1.00 1.00 MEMB C +ATOM 20843 H8R POPC 104 1.623 37.473 -10.954 1.00 1.00 MEMB H +ATOM 20844 H8S POPC 104 3.322 37.961 -10.904 1.00 1.00 MEMB H +ATOM 20845 C29 POPC 104 3.018 35.879 -10.287 1.00 1.00 MEMB C +ATOM 20846 H91 POPC 104 2.985 34.933 -10.849 1.00 1.00 MEMB H +ATOM 20847 C210 POPC 104 3.036 35.785 -8.960 1.00 1.00 MEMB C +ATOM 20848 H101 POPC 104 2.786 34.803 -8.523 1.00 1.00 MEMB H +ATOM 20849 C211 POPC 104 2.708 36.934 -8.057 1.00 1.00 MEMB C +ATOM 20850 H11R POPC 104 1.834 36.741 -7.412 1.00 1.00 MEMB H +ATOM 20851 H11S POPC 104 2.471 37.886 -8.587 1.00 1.00 MEMB H +ATOM 20852 C212 POPC 104 3.914 37.060 -7.184 1.00 1.00 MEMB C +ATOM 20853 H12R POPC 104 4.731 37.383 -7.872 1.00 1.00 MEMB H +ATOM 20854 H12S POPC 104 4.189 36.081 -6.725 1.00 1.00 MEMB H +ATOM 20855 C213 POPC 104 3.640 38.142 -6.152 1.00 1.00 MEMB C +ATOM 20856 H13R POPC 104 3.063 38.943 -6.675 1.00 1.00 MEMB H +ATOM 20857 H13S POPC 104 4.615 38.563 -5.841 1.00 1.00 MEMB H +ATOM 20858 C214 POPC 104 2.792 37.712 -4.944 1.00 1.00 MEMB C +ATOM 20859 H14R POPC 104 1.795 37.357 -5.297 1.00 1.00 MEMB H +ATOM 20860 H14S POPC 104 2.609 38.613 -4.320 1.00 1.00 MEMB H +ATOM 20861 C215 POPC 104 3.364 36.590 -4.074 1.00 1.00 MEMB C +ATOM 20862 H15R POPC 104 3.374 35.645 -4.666 1.00 1.00 MEMB H +ATOM 20863 H15S POPC 104 2.658 36.439 -3.224 1.00 1.00 MEMB H +ATOM 20864 C216 POPC 104 4.763 36.800 -3.473 1.00 1.00 MEMB C +ATOM 20865 H16R POPC 104 4.752 37.663 -2.772 1.00 1.00 MEMB H +ATOM 20866 H16S POPC 104 5.530 36.975 -4.251 1.00 1.00 MEMB H +ATOM 20867 C217 POPC 104 5.158 35.531 -2.729 1.00 1.00 MEMB C +ATOM 20868 H17R POPC 104 4.192 34.987 -2.670 1.00 1.00 MEMB H +ATOM 20869 H17S POPC 104 5.507 35.750 -1.694 1.00 1.00 MEMB H +ATOM 20870 C218 POPC 104 6.189 34.662 -3.456 1.00 1.00 MEMB C +ATOM 20871 H18R POPC 104 6.037 34.715 -4.552 1.00 1.00 MEMB H +ATOM 20872 H18S POPC 104 6.125 33.592 -3.177 1.00 1.00 MEMB H +ATOM 20873 H18T POPC 104 7.208 35.018 -3.199 1.00 1.00 MEMB H +ATOM 20874 C33 POPC 104 9.810 39.727 -14.786 1.00 1.00 MEMB C +ATOM 20875 H3X POPC 104 8.895 39.113 -14.842 1.00 1.00 MEMB H +ATOM 20876 H3Y POPC 104 9.298 40.673 -15.039 1.00 1.00 MEMB H +ATOM 20877 C34 POPC 104 10.436 39.707 -13.394 1.00 1.00 MEMB C +ATOM 20878 H4X POPC 104 11.402 40.216 -13.320 1.00 1.00 MEMB H +ATOM 20879 H4Y POPC 104 10.708 38.659 -13.159 1.00 1.00 MEMB H +ATOM 20880 C35 POPC 104 9.514 40.278 -12.332 1.00 1.00 MEMB C +ATOM 20881 H5X POPC 104 9.361 41.373 -12.475 1.00 1.00 MEMB H +ATOM 20882 H5Y POPC 104 10.026 40.144 -11.354 1.00 1.00 MEMB H +ATOM 20883 C36 POPC 104 8.213 39.481 -12.362 1.00 1.00 MEMB C +ATOM 20884 H6X POPC 104 8.501 38.405 -12.300 1.00 1.00 MEMB H +ATOM 20885 H6Y POPC 104 7.708 39.616 -13.342 1.00 1.00 MEMB H +ATOM 20886 C37 POPC 104 7.210 39.852 -11.270 1.00 1.00 MEMB C +ATOM 20887 H7X POPC 104 6.351 39.148 -11.358 1.00 1.00 MEMB H +ATOM 20888 H7Y POPC 104 6.847 40.882 -11.467 1.00 1.00 MEMB H +ATOM 20889 C38 POPC 104 7.770 39.761 -9.846 1.00 1.00 MEMB C +ATOM 20890 H8X POPC 104 6.982 40.083 -9.131 1.00 1.00 MEMB H +ATOM 20891 H8Y POPC 104 8.634 40.450 -9.708 1.00 1.00 MEMB H +ATOM 20892 C39 POPC 104 8.198 38.323 -9.551 1.00 1.00 MEMB C +ATOM 20893 H9X POPC 104 9.040 38.048 -10.227 1.00 1.00 MEMB H +ATOM 20894 H9Y POPC 104 7.341 37.646 -9.771 1.00 1.00 MEMB H +ATOM 20895 C310 POPC 104 8.708 38.073 -8.141 1.00 1.00 MEMB C +ATOM 20896 H10X POPC 104 9.412 38.873 -7.821 1.00 1.00 MEMB H +ATOM 20897 H10Y POPC 104 9.283 37.117 -8.176 1.00 1.00 MEMB H +ATOM 20898 C311 POPC 104 7.602 37.887 -7.113 1.00 1.00 MEMB C +ATOM 20899 H11X POPC 104 6.830 37.186 -7.492 1.00 1.00 MEMB H +ATOM 20900 H11Y POPC 104 7.081 38.850 -6.930 1.00 1.00 MEMB H +ATOM 20901 C312 POPC 104 8.211 37.282 -5.849 1.00 1.00 MEMB C +ATOM 20902 H12X POPC 104 8.883 36.440 -6.115 1.00 1.00 MEMB H +ATOM 20903 H12Y POPC 104 7.390 36.875 -5.223 1.00 1.00 MEMB H +ATOM 20904 C313 POPC 104 8.934 38.333 -5.025 1.00 1.00 MEMB C 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1.00 MEMB H +ATOM 20921 C13 POPC 105 36.391 -10.636 -17.786 1.00 1.00 MEMB C +ATOM 20922 H13A POPC 105 37.258 -10.633 -17.129 1.00 1.00 MEMB H +ATOM 20923 H13B POPC 105 35.495 -10.614 -17.188 1.00 1.00 MEMB H +ATOM 20924 H13C POPC 105 36.483 -11.593 -18.301 1.00 1.00 MEMB H +ATOM 20925 C14 POPC 105 36.653 -8.239 -17.991 1.00 1.00 MEMB C +ATOM 20926 H14A POPC 105 35.765 -7.912 -17.464 1.00 1.00 MEMB H +ATOM 20927 H14B POPC 105 37.449 -8.404 -17.269 1.00 1.00 MEMB H +ATOM 20928 H14C POPC 105 36.952 -7.422 -18.640 1.00 1.00 MEMB H +ATOM 20929 C15 POPC 105 35.146 -9.457 -19.557 1.00 1.00 MEMB C +ATOM 20930 H15A POPC 105 35.053 -8.535 -20.112 1.00 1.00 MEMB H +ATOM 20931 H15B POPC 105 34.279 -9.549 -18.907 1.00 1.00 MEMB H +ATOM 20932 H15C POPC 105 35.103 -10.284 -20.259 1.00 1.00 MEMB H +ATOM 20933 C11 POPC 105 37.721 -10.992 -20.510 1.00 1.00 MEMB C +ATOM 20934 H11A POPC 105 38.530 -10.883 -21.271 1.00 1.00 MEMB H +ATOM 20935 H11B POPC 105 36.767 -11.143 -21.063 1.00 1.00 MEMB H +ATOM 20936 P POPC 105 39.316 -12.413 -18.874 1.00 1.00 MEMB P +ATOM 20937 O13 POPC 105 40.258 -13.299 -19.580 1.00 1.00 MEMB O +ATOM 20938 O14 POPC 105 38.887 -12.863 -17.532 1.00 1.00 MEMB O +ATOM 20939 O12 POPC 105 37.962 -12.129 -19.687 1.00 1.00 MEMB O +ATOM 20940 O11 POPC 105 39.879 -10.928 -18.706 1.00 1.00 MEMB O +ATOM 20941 C1 POPC 105 40.948 -10.715 -17.780 1.00 1.00 MEMB C +ATOM 20942 HA POPC 105 41.831 -10.364 -18.354 1.00 1.00 MEMB H +ATOM 20943 HB POPC 105 41.281 -11.657 -17.271 1.00 1.00 MEMB H +ATOM 20944 C2 POPC 105 40.607 -9.649 -16.681 1.00 1.00 MEMB C +ATOM 20945 HS POPC 105 41.466 -9.608 -15.972 1.00 1.00 MEMB H +ATOM 20946 O21 POPC 105 39.388 -9.957 -15.984 1.00 1.00 MEMB O +ATOM 20947 C21 POPC 105 39.572 -10.861 -15.033 1.00 1.00 MEMB C +ATOM 20948 O22 POPC 105 40.642 -11.358 -14.726 1.00 1.00 MEMB O +ATOM 20949 C22 POPC 105 38.278 -11.025 -14.246 1.00 1.00 MEMB C +ATOM 20950 H2R POPC 105 37.414 -11.153 -14.927 1.00 1.00 MEMB H +ATOM 20951 H2S POPC 105 38.123 -10.103 -13.643 1.00 1.00 MEMB H +ATOM 20952 C3 POPC 105 40.469 -8.203 -17.231 1.00 1.00 MEMB C +ATOM 20953 HX POPC 105 39.731 -8.266 -18.057 1.00 1.00 MEMB H +ATOM 20954 HY POPC 105 41.423 -7.847 -17.667 1.00 1.00 MEMB H +ATOM 20955 O31 POPC 105 39.950 -7.274 -16.254 1.00 1.00 MEMB O +ATOM 20956 C31 POPC 105 40.752 -6.903 -15.253 1.00 1.00 MEMB C +ATOM 20957 O32 POPC 105 41.939 -7.136 -15.171 1.00 1.00 MEMB O +ATOM 20958 C32 POPC 105 39.964 -6.132 -14.219 1.00 1.00 MEMB C +ATOM 20959 H2X POPC 105 39.171 -5.583 -14.751 1.00 1.00 MEMB H +ATOM 20960 H2Y POPC 105 40.648 -5.421 -13.713 1.00 1.00 MEMB H +ATOM 20961 C23 POPC 105 38.417 -12.244 -13.325 1.00 1.00 MEMB C +ATOM 20962 H3R POPC 105 39.290 -12.106 -12.646 1.00 1.00 MEMB H +ATOM 20963 H3S POPC 105 38.619 -13.157 -13.934 1.00 1.00 MEMB H +ATOM 20964 C24 POPC 105 37.165 -12.471 -12.494 1.00 1.00 MEMB C +ATOM 20965 H4R POPC 105 36.341 -12.766 -13.188 1.00 1.00 MEMB H +ATOM 20966 H4S POPC 105 36.846 -11.539 -11.981 1.00 1.00 MEMB H +ATOM 20967 C25 POPC 105 37.360 -13.585 -11.469 1.00 1.00 MEMB C +ATOM 20968 H5R POPC 105 37.749 -14.507 -11.960 1.00 1.00 MEMB H +ATOM 20969 H5S POPC 105 36.367 -13.744 -11.032 1.00 1.00 MEMB H +ATOM 20970 C26 POPC 105 38.165 -13.302 -10.205 1.00 1.00 MEMB C +ATOM 20971 H6R POPC 105 39.181 -12.968 -10.483 1.00 1.00 MEMB H +ATOM 20972 H6S POPC 105 38.242 -14.287 -9.681 1.00 1.00 MEMB H +ATOM 20973 C27 POPC 105 37.469 -12.321 -9.243 1.00 1.00 MEMB C +ATOM 20974 H7R POPC 105 36.415 -12.661 -9.098 1.00 1.00 MEMB H +ATOM 20975 H7S POPC 105 37.407 -11.312 -9.699 1.00 1.00 MEMB H +ATOM 20976 C28 POPC 105 38.143 -12.248 -7.851 1.00 1.00 MEMB C +ATOM 20977 H8R POPC 105 38.043 -13.263 -7.401 1.00 1.00 MEMB H +ATOM 20978 H8S POPC 105 37.562 -11.543 -7.219 1.00 1.00 MEMB H +ATOM 20979 C29 POPC 105 39.600 -11.846 -7.866 1.00 1.00 MEMB C +ATOM 20980 H91 POPC 105 40.025 -11.703 -8.873 1.00 1.00 MEMB H +ATOM 20981 C210 POPC 105 40.391 -11.595 -6.800 1.00 1.00 MEMB C +ATOM 20982 H101 POPC 105 41.464 -11.444 -6.991 1.00 1.00 MEMB H +ATOM 20983 C211 POPC 105 40.047 -11.644 -5.325 1.00 1.00 MEMB C +ATOM 20984 H11R POPC 105 38.967 -11.439 -5.161 1.00 1.00 MEMB H +ATOM 20985 H11S POPC 105 40.578 -10.835 -4.771 1.00 1.00 MEMB H +ATOM 20986 C212 POPC 105 40.428 -13.006 -4.698 1.00 1.00 MEMB C +ATOM 20987 H12R POPC 105 39.906 -13.811 -5.263 1.00 1.00 MEMB H +ATOM 20988 H12S POPC 105 40.062 -13.066 -3.650 1.00 1.00 MEMB H +ATOM 20989 C213 POPC 105 41.939 -13.320 -4.721 1.00 1.00 MEMB C +ATOM 20990 H13R POPC 105 42.369 -12.988 -5.689 1.00 1.00 MEMB H +ATOM 20991 H13S POPC 105 42.096 -14.420 -4.677 1.00 1.00 MEMB H +ATOM 20992 C214 POPC 105 42.749 -12.655 -3.594 1.00 1.00 MEMB C +ATOM 20993 H14R POPC 105 42.682 -11.560 -3.765 1.00 1.00 MEMB H +ATOM 20994 H14S POPC 105 43.811 -12.971 -3.719 1.00 1.00 MEMB H +ATOM 20995 C215 POPC 105 42.324 -12.992 -2.151 1.00 1.00 MEMB C +ATOM 20996 H15R POPC 105 41.392 -12.439 -1.908 1.00 1.00 MEMB H +ATOM 20997 H15S POPC 105 43.098 -12.631 -1.432 1.00 1.00 MEMB H 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-5.219 -11.918 1.00 1.00 MEMB H +ATOM 21014 C35 POPC 105 38.487 -6.940 -10.757 1.00 1.00 MEMB C +ATOM 21015 H5X POPC 105 39.499 -6.964 -10.291 1.00 1.00 MEMB H +ATOM 21016 H5Y POPC 105 38.149 -7.987 -10.901 1.00 1.00 MEMB H +ATOM 21017 C36 POPC 105 37.523 -6.232 -9.808 1.00 1.00 MEMB C +ATOM 21018 H6X POPC 105 36.479 -6.540 -10.037 1.00 1.00 MEMB H +ATOM 21019 H6Y POPC 105 37.582 -5.146 -10.023 1.00 1.00 MEMB H +ATOM 21020 C37 POPC 105 37.867 -6.483 -8.338 1.00 1.00 MEMB C +ATOM 21021 H7X POPC 105 37.383 -5.729 -7.705 1.00 1.00 MEMB H +ATOM 21022 H7Y POPC 105 38.953 -6.351 -8.155 1.00 1.00 MEMB H +ATOM 21023 C38 POPC 105 37.356 -7.832 -7.829 1.00 1.00 MEMB C +ATOM 21024 H8X POPC 105 38.036 -8.635 -8.189 1.00 1.00 MEMB H +ATOM 21025 H8Y POPC 105 36.345 -8.011 -8.260 1.00 1.00 MEMB H +ATOM 21026 C39 POPC 105 37.245 -7.873 -6.296 1.00 1.00 MEMB C +ATOM 21027 H9X POPC 105 36.720 -8.813 -6.013 1.00 1.00 MEMB H +ATOM 21028 H9Y POPC 105 36.637 -7.015 -5.932 1.00 1.00 MEMB H +ATOM 21029 C310 POPC 105 38.628 -7.833 -5.635 1.00 1.00 MEMB C +ATOM 21030 H10X POPC 105 39.164 -6.911 -5.953 1.00 1.00 MEMB H +ATOM 21031 H10Y POPC 105 39.188 -8.712 -6.028 1.00 1.00 MEMB H +ATOM 21032 C311 POPC 105 38.656 -7.883 -4.098 1.00 1.00 MEMB C +ATOM 21033 H11X POPC 105 38.424 -6.881 -3.675 1.00 1.00 MEMB H +ATOM 21034 H11Y POPC 105 39.708 -8.123 -3.819 1.00 1.00 MEMB H +ATOM 21035 C312 POPC 105 37.701 -8.923 -3.494 1.00 1.00 MEMB C +ATOM 21036 H12X POPC 105 37.937 -9.925 -3.915 1.00 1.00 MEMB H +ATOM 21037 H12Y POPC 105 36.648 -8.682 -3.757 1.00 1.00 MEMB H +ATOM 21038 C313 POPC 105 37.726 -9.009 -1.967 1.00 1.00 MEMB C +ATOM 21039 H13X POPC 105 38.769 -9.248 -1.639 1.00 1.00 MEMB H +ATOM 21040 H13Y POPC 105 37.102 -9.888 -1.702 1.00 1.00 MEMB H +ATOM 21041 C314 POPC 105 37.077 -7.760 -1.310 1.00 1.00 MEMB C +ATOM 21042 H14X POPC 105 36.079 -7.535 -1.694 1.00 1.00 MEMB H +ATOM 21043 H14Y POPC 105 37.791 -6.897 -1.455 1.00 1.00 MEMB H +ATOM 21044 C315 POPC 105 36.826 -7.814 0.195 1.00 1.00 MEMB C +ATOM 21045 H15X POPC 105 36.978 -6.827 0.676 1.00 1.00 MEMB H +ATOM 21046 H15Y POPC 105 37.866 -8.133 0.184 1.00 1.00 MEMB H +ATOM 21047 C316 POPC 105 35.835 -8.774 0.996 1.00 1.00 MEMB C +ATOM 21048 H16X POPC 105 34.807 -8.897 0.674 1.00 1.00 MEMB H +ATOM 21049 H16Y POPC 105 36.017 -8.795 2.100 1.00 1.00 MEMB H +ATOM 21050 H16Z POPC 105 35.941 -9.855 1.010 1.00 1.00 MEMB H +ATOM 21051 N POPC 106 -34.223 -16.133 -17.747 1.00 1.00 MEMB N +ATOM 21052 C12 POPC 106 -35.204 -14.955 -17.846 1.00 1.00 MEMB C +ATOM 21053 H12A POPC 106 -35.878 -14.983 -17.000 1.00 1.00 MEMB H +ATOM 21054 H12B POPC 106 -35.805 -15.056 -18.762 1.00 1.00 MEMB H +ATOM 21055 C13 POPC 106 -33.293 -16.201 -18.916 1.00 1.00 MEMB C +ATOM 21056 H13A POPC 106 -33.780 -16.719 -19.740 1.00 1.00 MEMB H +ATOM 21057 H13B POPC 106 -33.078 -15.202 -19.303 1.00 1.00 MEMB H +ATOM 21058 H13C POPC 106 -32.392 -16.742 -18.694 1.00 1.00 MEMB H +ATOM 21059 C14 POPC 106 -33.442 -16.121 -16.481 1.00 1.00 MEMB C +ATOM 21060 H14A POPC 106 -32.973 -15.157 -16.347 1.00 1.00 MEMB H +ATOM 21061 H14B POPC 106 -34.103 -16.310 -15.647 1.00 1.00 MEMB H +ATOM 21062 H14C POPC 106 -32.680 -16.896 -16.492 1.00 1.00 MEMB H +ATOM 21063 C15 POPC 106 -35.006 -17.365 -17.764 1.00 1.00 MEMB C +ATOM 21064 H15A POPC 106 -34.385 -18.261 -17.826 1.00 1.00 MEMB H +ATOM 21065 H15B POPC 106 -35.631 -17.404 -18.655 1.00 1.00 MEMB H +ATOM 21066 H15C POPC 106 -35.627 -17.485 -16.879 1.00 1.00 MEMB H +ATOM 21067 C11 POPC 106 -34.652 -13.517 -17.946 1.00 1.00 MEMB C +ATOM 21068 H11A POPC 106 -33.954 -13.314 -17.116 1.00 1.00 MEMB H +ATOM 21069 H11B POPC 106 -35.488 -12.780 -17.870 1.00 1.00 MEMB H +ATOM 21070 P POPC 106 -34.811 -13.049 -20.487 1.00 1.00 MEMB P +ATOM 21071 O13 POPC 106 -36.053 -13.849 -20.419 1.00 1.00 MEMB O +ATOM 21072 O14 POPC 106 -33.884 -13.179 -21.629 1.00 1.00 MEMB O +ATOM 21073 O12 POPC 106 -33.967 -13.353 -19.167 1.00 1.00 MEMB O +ATOM 21074 O11 POPC 106 -35.213 -11.557 -20.275 1.00 1.00 MEMB O +ATOM 21075 C1 POPC 106 -34.701 -10.529 -21.100 1.00 1.00 MEMB C +ATOM 21076 HA POPC 106 -35.562 -10.026 -21.590 1.00 1.00 MEMB H +ATOM 21077 HB POPC 106 -34.022 -10.848 -21.922 1.00 1.00 MEMB H +ATOM 21078 C2 POPC 106 -34.036 -9.500 -20.190 1.00 1.00 MEMB C +ATOM 21079 HS POPC 106 -33.655 -8.680 -20.849 1.00 1.00 MEMB H +ATOM 21080 O21 POPC 106 -32.960 -9.914 -19.340 1.00 1.00 MEMB O +ATOM 21081 C21 POPC 106 -32.028 -10.559 -20.013 1.00 1.00 MEMB C +ATOM 21082 O22 POPC 106 -31.920 -10.508 -21.229 1.00 1.00 MEMB O +ATOM 21083 C22 POPC 106 -31.173 -11.401 -19.043 1.00 1.00 MEMB C +ATOM 21084 H2R POPC 106 -30.094 -11.195 -19.139 1.00 1.00 MEMB H +ATOM 21085 H2S POPC 106 -31.331 -12.446 -19.308 1.00 1.00 MEMB H +ATOM 21086 C3 POPC 106 -35.134 -9.010 -19.235 1.00 1.00 MEMB C +ATOM 21087 HX POPC 106 -35.917 -8.456 -19.808 1.00 1.00 MEMB H +ATOM 21088 HY POPC 106 -34.607 -8.270 -18.635 1.00 1.00 MEMB H +ATOM 21089 O31 POPC 106 -35.688 -9.967 -18.312 1.00 1.00 MEMB O +ATOM 21090 C31 POPC 106 -35.088 -9.991 -17.114 1.00 1.00 MEMB C +ATOM 21091 O32 POPC 106 -34.113 -9.355 -16.809 1.00 1.00 MEMB O +ATOM 21092 C32 POPC 106 -36.081 -10.539 -16.098 1.00 1.00 MEMB C +ATOM 21093 H2X POPC 106 -35.846 -11.608 -16.052 1.00 1.00 MEMB H +ATOM 21094 H2Y POPC 106 -37.045 -10.346 -16.576 1.00 1.00 MEMB H +ATOM 21095 C23 POPC 106 -31.486 -11.159 -17.574 1.00 1.00 MEMB C +ATOM 21096 H3R POPC 106 -32.557 -11.000 -17.355 1.00 1.00 MEMB H +ATOM 21097 H3S POPC 106 -30.983 -10.197 -17.505 1.00 1.00 MEMB H +ATOM 21098 C24 POPC 106 -30.952 -12.209 -16.603 1.00 1.00 MEMB C +ATOM 21099 H4R POPC 106 -29.887 -12.025 -16.337 1.00 1.00 MEMB H +ATOM 21100 H4S POPC 106 -31.019 -13.179 -17.137 1.00 1.00 MEMB H +ATOM 21101 C25 POPC 106 -31.832 -12.274 -15.350 1.00 1.00 MEMB C +ATOM 21102 H5R POPC 106 -32.891 -12.435 -15.621 1.00 1.00 MEMB H +ATOM 21103 H5S POPC 106 -31.818 -11.311 -14.840 1.00 1.00 MEMB H +ATOM 21104 C26 POPC 106 -31.373 -13.265 -14.292 1.00 1.00 MEMB C +ATOM 21105 H6R POPC 106 -30.268 -13.187 -14.159 1.00 1.00 MEMB H +ATOM 21106 H6S POPC 106 -31.634 -14.276 -14.665 1.00 1.00 MEMB H +ATOM 21107 C27 POPC 106 -32.051 -12.995 -12.937 1.00 1.00 MEMB C +ATOM 21108 H7R POPC 106 -33.153 -12.982 -13.086 1.00 1.00 MEMB H +ATOM 21109 H7S POPC 106 -31.775 -11.985 -12.556 1.00 1.00 MEMB H +ATOM 21110 C28 POPC 106 -31.673 -14.034 -11.874 1.00 1.00 MEMB C +ATOM 21111 H8R POPC 106 -31.994 -13.675 -10.870 1.00 1.00 MEMB H +ATOM 21112 H8S POPC 106 -30.565 -14.145 -11.834 1.00 1.00 MEMB H +ATOM 21113 C29 POPC 106 -32.332 -15.333 -12.252 1.00 1.00 MEMB C +ATOM 21114 H91 POPC 106 -31.806 -15.894 -13.036 1.00 1.00 MEMB H +ATOM 21115 C210 POPC 106 -33.506 -15.795 -11.788 1.00 1.00 MEMB C +ATOM 21116 H101 POPC 106 -33.875 -16.762 -12.157 1.00 1.00 MEMB H +ATOM 21117 C211 POPC 106 -34.406 -15.109 -10.791 1.00 1.00 MEMB C +ATOM 21118 H11R POPC 106 -35.443 -15.074 -11.188 1.00 1.00 MEMB H +ATOM 21119 H11S POPC 106 -34.109 -14.048 -10.626 1.00 1.00 MEMB H +ATOM 21120 C212 POPC 106 -34.426 -15.818 -9.424 1.00 1.00 MEMB C +ATOM 21121 H12R POPC 106 -34.806 -16.860 -9.508 1.00 1.00 MEMB H +ATOM 21122 H12S POPC 106 -35.128 -15.262 -8.760 1.00 1.00 MEMB H +ATOM 21123 C213 POPC 106 -33.056 -15.866 -8.740 1.00 1.00 MEMB C +ATOM 21124 H13R POPC 106 -32.582 -14.860 -8.778 1.00 1.00 MEMB H +ATOM 21125 H13S POPC 106 -32.385 -16.577 -9.273 1.00 1.00 MEMB H +ATOM 21126 C214 POPC 106 -33.187 -16.271 -7.274 1.00 1.00 MEMB C +ATOM 21127 H14R POPC 106 -33.520 -17.335 -7.218 1.00 1.00 MEMB H +ATOM 21128 H14S POPC 106 -33.992 -15.651 -6.820 1.00 1.00 MEMB H +ATOM 21129 C215 POPC 106 -31.880 -16.012 -6.504 1.00 1.00 MEMB C +ATOM 21130 H15R POPC 106 -31.420 -15.059 -6.816 1.00 1.00 MEMB H +ATOM 21131 H15S POPC 106 -31.185 -16.865 -6.701 1.00 1.00 MEMB H +ATOM 21132 C216 POPC 106 -32.036 -15.841 -5.009 1.00 1.00 MEMB C +ATOM 21133 H16R POPC 106 -32.669 -14.993 -4.665 1.00 1.00 MEMB H +ATOM 21134 H16S POPC 106 -31.058 -15.898 -4.474 1.00 1.00 MEMB H +ATOM 21135 C217 POPC 106 -32.693 -17.023 -4.523 1.00 1.00 MEMB C +ATOM 21136 H17R POPC 106 -32.107 -17.881 -4.949 1.00 1.00 MEMB H +ATOM 21137 H17S POPC 106 -33.739 -17.073 -4.926 1.00 1.00 MEMB H +ATOM 21138 C218 POPC 106 -32.641 -17.059 -3.025 1.00 1.00 MEMB C +ATOM 21139 H18R POPC 106 -32.567 -18.141 -2.912 1.00 1.00 MEMB H +ATOM 21140 H18S POPC 106 -33.587 -16.693 -2.554 1.00 1.00 MEMB H +ATOM 21141 H18T POPC 106 -31.739 -16.928 -2.422 1.00 1.00 MEMB H +ATOM 21142 C33 POPC 106 -36.136 -9.968 -14.631 1.00 1.00 MEMB C +ATOM 21143 H3X POPC 106 -37.151 -9.962 -14.207 1.00 1.00 MEMB H +ATOM 21144 H3Y POPC 106 -35.840 -8.900 -14.738 1.00 1.00 MEMB H +ATOM 21145 C34 POPC 106 -35.270 -10.911 -13.733 1.00 1.00 MEMB C +ATOM 21146 H4X POPC 106 -34.478 -10.512 -14.275 1.00 1.00 MEMB H +ATOM 21147 H4Y POPC 106 -35.002 -11.903 -14.074 1.00 1.00 MEMB H +ATOM 21148 C35 POPC 106 -34.933 -10.868 -12.209 1.00 1.00 MEMB C +ATOM 21149 H5X POPC 106 -34.984 -9.859 -12.001 1.00 1.00 MEMB H +ATOM 21150 H5Y POPC 106 -33.916 -11.080 -11.794 1.00 1.00 MEMB H +ATOM 21151 C36 POPC 106 -35.884 -10.819 -11.101 1.00 1.00 MEMB C +ATOM 21152 H6X POPC 106 -35.848 -11.917 -11.001 1.00 1.00 MEMB H +ATOM 21153 H6Y POPC 106 -36.810 -10.331 -11.501 1.00 1.00 MEMB H +ATOM 21154 C37 POPC 106 -35.246 -10.030 -9.925 1.00 1.00 MEMB C +ATOM 21155 H7X POPC 106 -35.605 -8.992 -9.907 1.00 1.00 MEMB H +ATOM 21156 H7Y POPC 106 -34.131 -9.922 -9.938 1.00 1.00 MEMB H +ATOM 21157 C38 POPC 106 -35.712 -10.732 -8.704 1.00 1.00 MEMB C +ATOM 21158 H8X POPC 106 -36.694 -11.166 -8.995 1.00 1.00 MEMB H +ATOM 21159 H8Y POPC 106 -35.905 -9.998 -7.904 1.00 1.00 MEMB H +ATOM 21160 C39 POPC 106 -34.700 -11.791 -8.285 1.00 1.00 MEMB C +ATOM 21161 H9X POPC 106 -34.392 -12.450 -9.127 1.00 1.00 MEMB H +ATOM 21162 H9Y POPC 106 -35.213 -12.390 -7.512 1.00 1.00 MEMB H +ATOM 21163 C310 POPC 106 -33.464 -11.176 -7.651 1.00 1.00 MEMB C +ATOM 21164 H10X POPC 106 -33.749 -10.152 -7.394 1.00 1.00 MEMB H +ATOM 21165 H10Y POPC 106 -32.636 -11.064 -8.397 1.00 1.00 MEMB H +ATOM 21166 C311 POPC 106 -32.997 -11.907 -6.374 1.00 1.00 MEMB C +ATOM 21167 H11X POPC 106 -32.012 -11.452 -6.162 1.00 1.00 MEMB H +ATOM 21168 H11Y POPC 106 -32.702 -12.928 -6.692 1.00 1.00 MEMB H +ATOM 21169 C312 POPC 106 -33.995 -12.095 -5.137 1.00 1.00 MEMB C +ATOM 21170 H12X POPC 106 -33.462 -12.669 -4.354 1.00 1.00 MEMB H +ATOM 21171 H12Y POPC 106 -34.884 -12.633 -5.500 1.00 1.00 MEMB H +ATOM 21172 C313 POPC 106 -34.742 -10.882 -4.502 1.00 1.00 MEMB C +ATOM 21173 H13X POPC 106 -35.369 -10.328 -5.223 1.00 1.00 MEMB H +ATOM 21174 H13Y POPC 106 -33.805 -10.469 -4.582 1.00 1.00 MEMB H +ATOM 21175 C314 POPC 106 -34.943 -10.350 -3.026 1.00 1.00 MEMB C +ATOM 21176 H14X POPC 106 -35.978 -10.650 -2.816 1.00 1.00 MEMB H +ATOM 21177 H14Y POPC 106 -34.918 -9.227 -3.033 1.00 1.00 MEMB H +ATOM 21178 C315 POPC 106 -34.132 -10.796 -1.787 1.00 1.00 MEMB C +ATOM 21179 H15X POPC 106 -33.753 -11.828 -1.958 1.00 1.00 MEMB H +ATOM 21180 H15Y POPC 106 -34.828 -10.762 -0.922 1.00 1.00 MEMB H +ATOM 21181 C316 POPC 106 -32.954 -9.963 -1.329 1.00 1.00 MEMB C +ATOM 21182 H16X POPC 106 -32.150 -10.471 -1.893 1.00 1.00 MEMB H +ATOM 21183 H16Y POPC 106 -32.569 -10.080 -0.334 1.00 1.00 MEMB H +ATOM 21184 H16Z POPC 106 -32.964 -8.864 -1.530 1.00 1.00 MEMB H +ATOM 21185 N POPC 107 -11.949 -39.235 -18.333 1.00 1.00 MEMB N +ATOM 21186 C12 POPC 107 -10.539 -39.797 -18.511 1.00 1.00 MEMB C +ATOM 21187 H12A POPC 107 -10.523 -40.875 -18.376 1.00 1.00 MEMB H +ATOM 21188 H12B POPC 107 -9.907 -39.392 -17.720 1.00 1.00 MEMB H +ATOM 21189 C13 POPC 107 -12.755 -39.377 -19.570 1.00 1.00 MEMB C +ATOM 21190 H13A POPC 107 -13.096 -40.395 -19.629 1.00 1.00 MEMB H +ATOM 21191 H13B POPC 107 -13.604 -38.700 -19.532 1.00 1.00 MEMB H +ATOM 21192 H13C POPC 107 -12.158 -39.139 -20.444 1.00 1.00 MEMB H +ATOM 21193 C14 POPC 107 -12.655 -39.946 -17.236 1.00 1.00 MEMB C +ATOM 21194 H14A POPC 107 -12.713 -41.005 -17.453 1.00 1.00 MEMB H +ATOM 21195 H14B POPC 107 -12.121 -39.870 -16.295 1.00 1.00 MEMB H +ATOM 21196 H14C POPC 107 -13.645 -39.533 -17.117 1.00 1.00 MEMB H +ATOM 21197 C15 POPC 107 -11.891 -37.752 -18.088 1.00 1.00 MEMB C +ATOM 21198 H15A POPC 107 -11.266 -37.494 -17.244 1.00 1.00 MEMB H +ATOM 21199 H15B POPC 107 -12.874 -37.323 -17.959 1.00 1.00 MEMB H +ATOM 21200 H15C POPC 107 -11.412 -37.297 -18.963 1.00 1.00 MEMB H +ATOM 21201 C11 POPC 107 -9.812 -39.471 -19.837 1.00 1.00 MEMB C +ATOM 21202 H11A POPC 107 -10.376 -39.855 -20.712 1.00 1.00 MEMB H +ATOM 21203 H11B POPC 107 -8.838 -40.021 -19.875 1.00 1.00 MEMB H +ATOM 21204 P POPC 107 -8.306 -37.371 -19.514 1.00 1.00 MEMB P +ATOM 21205 O13 POPC 107 -8.440 -35.905 -19.455 1.00 1.00 MEMB O +ATOM 21206 O14 POPC 107 -7.174 -37.927 -20.288 1.00 1.00 MEMB O +ATOM 21207 O12 POPC 107 -9.658 -38.062 -19.979 1.00 1.00 MEMB O +ATOM 21208 O11 POPC 107 -8.185 -37.910 -18.035 1.00 1.00 MEMB O +ATOM 21209 C1 POPC 107 -6.903 -37.765 -17.412 1.00 1.00 MEMB C +ATOM 21210 HA POPC 107 -6.612 -36.691 -17.335 1.00 1.00 MEMB H +ATOM 21211 HB POPC 107 -6.112 -38.325 -17.972 1.00 1.00 MEMB H 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-8.461 -39.591 -11.821 1.00 1.00 MEMB H +ATOM 21228 H2Y POPC 107 -9.313 -38.052 -11.489 1.00 1.00 MEMB H +ATOM 21229 C23 POPC 107 -8.472 -42.615 -14.580 1.00 1.00 MEMB C +ATOM 21230 H3R POPC 107 -7.871 -43.011 -13.773 1.00 1.00 MEMB H +ATOM 21231 H3S POPC 107 -8.983 -43.552 -14.873 1.00 1.00 MEMB H +ATOM 21232 C24 POPC 107 -9.238 -41.692 -13.680 1.00 1.00 MEMB C +ATOM 21233 H4R POPC 107 -10.213 -41.573 -14.190 1.00 1.00 MEMB H +ATOM 21234 H4S POPC 107 -8.695 -40.726 -13.625 1.00 1.00 MEMB H +ATOM 21235 C25 POPC 107 -9.402 -42.253 -12.252 1.00 1.00 MEMB C +ATOM 21236 H5R POPC 107 -9.885 -43.254 -12.337 1.00 1.00 MEMB H +ATOM 21237 H5S POPC 107 -10.085 -41.564 -11.715 1.00 1.00 MEMB H +ATOM 21238 C26 POPC 107 -8.179 -42.430 -11.322 1.00 1.00 MEMB C +ATOM 21239 H6R POPC 107 -7.459 -41.591 -11.297 1.00 1.00 MEMB H +ATOM 21240 H6S POPC 107 -7.566 -43.277 -11.664 1.00 1.00 MEMB H +ATOM 21241 C27 POPC 107 -8.744 -42.703 -9.917 1.00 1.00 MEMB C +ATOM 21242 H7R POPC 107 -9.386 -43.615 -9.952 1.00 1.00 MEMB H +ATOM 21243 H7S POPC 107 -9.375 -41.857 -9.613 1.00 1.00 MEMB H +ATOM 21244 C28 POPC 107 -7.733 -42.941 -8.824 1.00 1.00 MEMB C +ATOM 21245 H8R POPC 107 -7.166 -43.789 -9.205 1.00 1.00 MEMB H +ATOM 21246 H8S POPC 107 -8.232 -43.384 -7.935 1.00 1.00 MEMB H +ATOM 21247 C29 POPC 107 -6.864 -41.748 -8.502 1.00 1.00 MEMB C +ATOM 21248 H91 POPC 107 -6.171 -41.436 -9.296 1.00 1.00 MEMB H +ATOM 21249 C210 POPC 107 -6.747 -41.180 -7.297 1.00 1.00 MEMB C +ATOM 21250 H101 POPC 107 -6.102 -40.298 -7.172 1.00 1.00 MEMB H +ATOM 21251 C211 POPC 107 -7.471 -41.646 -6.066 1.00 1.00 MEMB C +ATOM 21252 H11R POPC 107 -6.801 -41.509 -5.193 1.00 1.00 MEMB H +ATOM 21253 H11S POPC 107 -7.720 -42.729 -6.106 1.00 1.00 MEMB H +ATOM 21254 C212 POPC 107 -8.753 -40.835 -5.842 1.00 1.00 MEMB C +ATOM 21255 H12R POPC 107 -8.499 -39.756 -5.932 1.00 1.00 MEMB H +ATOM 21256 H12S POPC 107 -9.101 -40.997 -4.801 1.00 1.00 MEMB H +ATOM 21257 C213 POPC 107 -9.881 -41.117 -6.855 1.00 1.00 MEMB C +ATOM 21258 H13R POPC 107 -10.295 -42.148 -6.770 1.00 1.00 MEMB H +ATOM 21259 H13S POPC 107 -9.441 -41.014 -7.860 1.00 1.00 MEMB H +ATOM 21260 C214 POPC 107 -10.986 -40.058 -6.846 1.00 1.00 MEMB C +ATOM 21261 H14R POPC 107 -11.862 -40.403 -7.443 1.00 1.00 MEMB H +ATOM 21262 H14S POPC 107 -10.573 -39.122 -7.268 1.00 1.00 MEMB H +ATOM 21263 C215 POPC 107 -11.464 -39.737 -5.471 1.00 1.00 MEMB C +ATOM 21264 H15R POPC 107 -12.313 -39.012 -5.472 1.00 1.00 MEMB H +ATOM 21265 H15S POPC 107 -10.658 -39.289 -4.848 1.00 1.00 MEMB H +ATOM 21266 C216 POPC 107 -11.884 -41.016 -4.848 1.00 1.00 MEMB C +ATOM 21267 H16R POPC 107 -11.055 -41.707 -4.552 1.00 1.00 MEMB H +ATOM 21268 H16S POPC 107 -12.709 -41.579 -5.354 1.00 1.00 MEMB H +ATOM 21269 C217 POPC 107 -12.456 -40.587 -3.622 1.00 1.00 MEMB C +ATOM 21270 H17R POPC 107 -12.351 -41.623 -3.174 1.00 1.00 MEMB H +ATOM 21271 H17S POPC 107 -13.497 -40.144 -3.724 1.00 1.00 MEMB H +ATOM 21272 C218 POPC 107 -11.741 -39.937 -2.577 1.00 1.00 MEMB C +ATOM 21273 H18R POPC 107 -12.548 -39.381 -2.028 1.00 1.00 MEMB H +ATOM 21274 H18S POPC 107 -10.962 -39.330 -2.899 1.00 1.00 MEMB H +ATOM 21275 H18T POPC 107 -11.215 -40.700 -1.955 1.00 1.00 MEMB H +ATOM 21276 C33 POPC 107 -7.562 -38.400 -10.252 1.00 1.00 MEMB C +ATOM 21277 H3X POPC 107 -6.466 -38.554 -10.363 1.00 1.00 MEMB H +ATOM 21278 H3Y POPC 107 -7.942 -39.187 -9.556 1.00 1.00 MEMB H +ATOM 21279 C34 POPC 107 -7.874 -37.072 -9.585 1.00 1.00 MEMB C +ATOM 21280 H4X POPC 107 -8.985 -37.014 -9.479 1.00 1.00 MEMB H +ATOM 21281 H4Y POPC 107 -7.563 -36.195 -10.195 1.00 1.00 MEMB H +ATOM 21282 C35 POPC 107 -7.288 -37.029 -8.179 1.00 1.00 MEMB C +ATOM 21283 H5X POPC 107 -7.413 -38.009 -7.672 1.00 1.00 MEMB H +ATOM 21284 H5Y POPC 107 -7.964 -36.341 -7.659 1.00 1.00 MEMB H +ATOM 21285 C36 POPC 107 -5.823 -36.565 -8.101 1.00 1.00 MEMB C +ATOM 21286 H6X POPC 107 -5.788 -35.460 -8.268 1.00 1.00 MEMB H +ATOM 21287 H6Y POPC 107 -5.206 -37.083 -8.855 1.00 1.00 MEMB H +ATOM 21288 C37 POPC 107 -5.150 -36.900 -6.790 1.00 1.00 MEMB C +ATOM 21289 H7X POPC 107 -4.066 -36.673 -6.702 1.00 1.00 MEMB H +ATOM 21290 H7Y POPC 107 -5.322 -37.953 -6.478 1.00 1.00 MEMB H +ATOM 21291 C38 POPC 107 -5.707 -36.001 -5.782 1.00 1.00 MEMB C +ATOM 21292 H8X POPC 107 -6.806 -36.166 -5.680 1.00 1.00 MEMB H +ATOM 21293 H8Y POPC 107 -5.413 -34.963 -5.980 1.00 1.00 MEMB H +ATOM 21294 C39 POPC 107 -5.088 -36.286 -4.518 1.00 1.00 MEMB C +ATOM 21295 H9X POPC 107 -5.530 -35.738 -3.770 1.00 1.00 MEMB H +ATOM 21296 H9Y POPC 107 -4.011 -36.138 -4.275 1.00 1.00 MEMB H +ATOM 21297 C310 POPC 107 -5.811 -37.316 -3.867 1.00 1.00 MEMB C +ATOM 21298 H10X POPC 107 -5.471 -37.163 -2.827 1.00 1.00 MEMB H +ATOM 21299 H10Y POPC 107 -5.180 -37.909 -4.532 1.00 1.00 MEMB H +ATOM 21300 C311 POPC 107 -7.113 -38.045 -4.056 1.00 1.00 MEMB C +ATOM 21301 H11X POPC 107 -7.027 -39.128 -3.775 1.00 1.00 MEMB H +ATOM 21302 H11Y POPC 107 -7.269 -38.139 -5.127 1.00 1.00 MEMB H +ATOM 21303 C312 POPC 107 -8.197 -37.516 -3.138 1.00 1.00 MEMB C +ATOM 21304 H12X POPC 107 -9.082 -37.940 -3.621 1.00 1.00 MEMB H +ATOM 21305 H12Y POPC 107 -8.211 -36.415 -3.121 1.00 1.00 MEMB H +ATOM 21306 C313 POPC 107 -8.161 -37.804 -1.634 1.00 1.00 MEMB C +ATOM 21307 H13X POPC 107 -7.196 -37.532 -1.250 1.00 1.00 MEMB H +ATOM 21308 H13Y POPC 107 -8.425 -38.856 -1.360 1.00 1.00 MEMB H +ATOM 21309 C314 POPC 107 -8.927 -36.768 -0.837 1.00 1.00 MEMB C +ATOM 21310 H14X POPC 107 -9.805 -37.263 -1.085 1.00 1.00 MEMB H +ATOM 21311 H14Y POPC 107 -8.928 -35.724 -1.163 1.00 1.00 MEMB H +ATOM 21312 C315 POPC 107 -9.122 -37.064 0.580 1.00 1.00 MEMB C +ATOM 21313 H15X POPC 107 -8.250 -36.758 1.079 1.00 1.00 MEMB H +ATOM 21314 H15Y POPC 107 -9.458 -38.151 0.589 1.00 1.00 MEMB H +ATOM 21315 C316 POPC 107 -9.886 -36.371 1.611 1.00 1.00 MEMB C +ATOM 21316 H16X POPC 107 -10.743 -36.903 1.305 1.00 1.00 MEMB H +ATOM 21317 H16Y POPC 107 -9.935 -35.292 1.431 1.00 1.00 MEMB H +ATOM 21318 H16Z POPC 107 -9.892 -36.642 2.688 1.00 1.00 MEMB H +ATOM 21319 N POPC 108 32.975 14.310 -20.005 1.00 1.00 MEMB N +ATOM 21320 C12 POPC 108 33.746 15.589 -19.667 1.00 1.00 MEMB C +ATOM 21321 H12A POPC 108 33.696 16.302 -20.492 1.00 1.00 MEMB H +ATOM 21322 H12B POPC 108 34.794 15.333 -19.554 1.00 1.00 MEMB H +ATOM 21323 C13 POPC 108 31.538 14.614 -20.306 1.00 1.00 MEMB C +ATOM 21324 H13A POPC 108 31.132 15.274 -19.534 1.00 1.00 MEMB H +ATOM 21325 H13B POPC 108 31.427 15.179 -21.227 1.00 1.00 MEMB H +ATOM 21326 H13C POPC 108 30.959 13.705 -20.356 1.00 1.00 MEMB H +ATOM 21327 C14 POPC 108 33.614 13.669 -21.197 1.00 1.00 MEMB C +ATOM 21328 H14A POPC 108 34.582 13.273 -20.917 1.00 1.00 MEMB H +ATOM 21329 H14B POPC 108 33.006 12.872 -21.609 1.00 1.00 MEMB H +ATOM 21330 H14C POPC 108 33.737 14.388 -22.008 1.00 1.00 MEMB H +ATOM 21331 C15 POPC 108 32.991 13.385 -18.828 1.00 1.00 MEMB C +ATOM 21332 H15A POPC 108 32.436 12.486 -19.039 1.00 1.00 MEMB H +ATOM 21333 H15B POPC 108 32.514 13.895 -17.984 1.00 1.00 MEMB H +ATOM 21334 H15C POPC 108 33.997 13.119 -18.525 1.00 1.00 MEMB H +ATOM 21335 C11 POPC 108 33.347 16.370 -18.385 1.00 1.00 MEMB C +ATOM 21336 H11A POPC 108 34.140 17.142 -18.235 1.00 1.00 MEMB H +ATOM 21337 H11B POPC 108 33.379 15.694 -17.502 1.00 1.00 MEMB H +ATOM 21338 P POPC 108 31.732 18.485 -18.214 1.00 1.00 MEMB P +ATOM 21339 O13 POPC 108 30.270 18.702 -18.293 1.00 1.00 MEMB O +ATOM 21340 O14 POPC 108 32.588 19.403 -19.001 1.00 1.00 MEMB O +ATOM 21341 O12 POPC 108 32.048 16.943 -18.506 1.00 1.00 MEMB O +ATOM 21342 O11 POPC 108 32.134 18.660 -16.692 1.00 1.00 MEMB O +ATOM 21343 C1 POPC 108 31.261 19.251 -15.732 1.00 1.00 MEMB C +ATOM 21344 HA POPC 108 30.339 19.710 -16.174 1.00 1.00 MEMB H +ATOM 21345 HB POPC 108 31.804 20.050 -15.191 1.00 1.00 MEMB H +ATOM 21346 C2 POPC 108 30.800 18.204 -14.708 1.00 1.00 MEMB C +ATOM 21347 HS POPC 108 30.340 18.729 -13.835 1.00 1.00 MEMB H +ATOM 21348 O21 POPC 108 31.890 17.314 -14.346 1.00 1.00 MEMB O +ATOM 21349 C21 POPC 108 32.472 17.610 -13.194 1.00 1.00 MEMB C +ATOM 21350 O22 POPC 108 32.108 18.487 -12.431 1.00 1.00 MEMB O +ATOM 21351 C22 POPC 108 33.724 16.730 -13.010 1.00 1.00 MEMB C +ATOM 21352 H2R POPC 108 34.561 17.213 -13.556 1.00 1.00 MEMB H +ATOM 21353 H2S POPC 108 33.529 15.741 -13.469 1.00 1.00 MEMB H +ATOM 21354 C3 POPC 108 29.655 17.420 -15.353 1.00 1.00 MEMB C +ATOM 21355 HX POPC 108 30.099 16.705 -16.096 1.00 1.00 MEMB H +ATOM 21356 HY POPC 108 28.956 18.096 -15.884 1.00 1.00 MEMB H +ATOM 21357 O31 POPC 108 28.922 16.829 -14.291 1.00 1.00 MEMB O +ATOM 21358 C31 POPC 108 28.410 15.719 -14.671 1.00 1.00 MEMB C +ATOM 21359 O32 POPC 108 28.372 15.279 -15.790 1.00 1.00 MEMB O +ATOM 21360 C32 POPC 108 27.890 14.952 -13.564 1.00 1.00 MEMB C +ATOM 21361 H2X POPC 108 28.344 14.070 -13.103 1.00 1.00 MEMB H +ATOM 21362 H2Y POPC 108 27.634 14.006 -14.001 1.00 1.00 MEMB H +ATOM 21363 C23 POPC 108 34.175 16.548 -11.534 1.00 1.00 MEMB C +ATOM 21364 H3R POPC 108 34.236 17.537 -11.028 1.00 1.00 MEMB H +ATOM 21365 H3S POPC 108 35.190 16.087 -11.521 1.00 1.00 MEMB H +ATOM 21366 C24 POPC 108 33.248 15.605 -10.768 1.00 1.00 MEMB C +ATOM 21367 H4R POPC 108 33.087 14.695 -11.392 1.00 1.00 MEMB H +ATOM 21368 H4S POPC 108 32.267 16.117 -10.651 1.00 1.00 MEMB H +ATOM 21369 C25 POPC 108 33.778 15.139 -9.402 1.00 1.00 MEMB C +ATOM 21370 H5R POPC 108 33.915 15.986 -8.695 1.00 1.00 MEMB H +ATOM 21371 H5S POPC 108 34.756 14.625 -9.535 1.00 1.00 MEMB H +ATOM 21372 C26 POPC 108 32.815 14.176 -8.722 1.00 1.00 MEMB C +ATOM 21373 H6R POPC 108 33.243 13.780 -7.780 1.00 1.00 MEMB H +ATOM 21374 H6S POPC 108 32.643 13.306 -9.407 1.00 1.00 MEMB H +ATOM 21375 C27 POPC 108 31.483 14.852 -8.353 1.00 1.00 MEMB C +ATOM 21376 H7R POPC 108 30.989 14.891 -9.310 1.00 1.00 MEMB H +ATOM 21377 H7S POPC 108 31.507 15.885 -8.005 1.00 1.00 MEMB H +ATOM 21378 C28 POPC 108 30.635 13.975 -7.442 1.00 1.00 MEMB C +ATOM 21379 H8R POPC 108 31.116 13.556 -6.536 1.00 1.00 MEMB H +ATOM 21380 H8S POPC 108 30.967 13.105 -8.011 1.00 1.00 MEMB H +ATOM 21381 C29 POPC 108 29.102 14.270 -7.335 1.00 1.00 MEMB C +ATOM 21382 H91 POPC 108 28.327 13.759 -7.908 1.00 1.00 MEMB H +ATOM 21383 C210 POPC 108 28.491 14.782 -6.317 1.00 1.00 MEMB C +ATOM 21384 H101 POPC 108 27.446 14.516 -6.074 1.00 1.00 MEMB H +ATOM 21385 C211 POPC 108 29.376 15.060 -5.237 1.00 1.00 MEMB C +ATOM 21386 H11R POPC 108 30.421 15.364 -5.497 1.00 1.00 MEMB H +ATOM 21387 H11S POPC 108 29.321 13.976 -4.980 1.00 1.00 MEMB H +ATOM 21388 C212 POPC 108 28.856 15.812 -4.063 1.00 1.00 MEMB C +ATOM 21389 H12R POPC 108 28.610 16.750 -4.533 1.00 1.00 MEMB H +ATOM 21390 H12S POPC 108 29.422 16.490 -3.404 1.00 1.00 MEMB H +ATOM 21391 C213 POPC 108 27.954 14.911 -3.150 1.00 1.00 MEMB C +ATOM 21392 H13R POPC 108 27.350 14.459 -3.963 1.00 1.00 MEMB H +ATOM 21393 H13S POPC 108 27.555 15.669 -2.442 1.00 1.00 MEMB H +ATOM 21394 C214 POPC 108 27.919 13.506 -2.355 1.00 1.00 MEMB C +ATOM 21395 H14R POPC 108 27.630 12.684 -3.019 1.00 1.00 MEMB H +ATOM 21396 H14S POPC 108 27.239 13.539 -1.453 1.00 1.00 MEMB H +ATOM 21397 C215 POPC 108 29.188 12.822 -2.073 1.00 1.00 MEMB C +ATOM 21398 H15R POPC 108 29.150 13.761 -1.474 1.00 1.00 MEMB H +ATOM 21399 H15S POPC 108 30.098 13.055 -2.294 1.00 1.00 MEMB H +ATOM 21400 C216 POPC 108 29.910 11.911 -1.155 1.00 1.00 MEMB C +ATOM 21401 H16R POPC 108 29.822 11.239 -0.301 1.00 1.00 MEMB H +ATOM 21402 H16S POPC 108 29.085 12.211 -0.536 1.00 1.00 MEMB H +ATOM 21403 C217 POPC 108 31.430 11.990 -1.220 1.00 1.00 MEMB C +ATOM 21404 H17R POPC 108 31.603 11.740 -0.171 1.00 1.00 MEMB H +ATOM 21405 H17S POPC 108 32.106 12.866 -1.158 1.00 1.00 MEMB H +ATOM 21406 C218 POPC 108 31.939 11.279 -2.416 1.00 1.00 MEMB C +ATOM 21407 H18R POPC 108 32.638 10.464 -2.257 1.00 1.00 MEMB H +ATOM 21408 H18S POPC 108 32.559 12.009 -2.960 1.00 1.00 MEMB H +ATOM 21409 H18T POPC 108 31.050 10.948 -2.954 1.00 1.00 MEMB H +ATOM 21410 C33 POPC 108 27.794 15.511 -12.233 1.00 1.00 MEMB C +ATOM 21411 H3X POPC 108 28.790 16.015 -12.118 1.00 1.00 MEMB H +ATOM 21412 H3Y POPC 108 27.504 14.632 -11.561 1.00 1.00 MEMB H +ATOM 21413 C34 POPC 108 27.171 16.651 -11.724 1.00 1.00 MEMB C +ATOM 21414 H4X POPC 108 26.229 16.133 -11.636 1.00 1.00 MEMB H +ATOM 21415 H4Y POPC 108 27.202 17.431 -12.494 1.00 1.00 MEMB H +ATOM 21416 C35 POPC 108 27.827 16.905 -10.351 1.00 1.00 MEMB C +ATOM 21417 H5X POPC 108 27.866 16.018 -9.663 1.00 1.00 MEMB H +ATOM 21418 H5Y POPC 108 27.062 17.608 -10.041 1.00 1.00 MEMB H +ATOM 21419 C36 POPC 108 29.045 17.794 -10.147 1.00 1.00 MEMB C +ATOM 21420 H6X POPC 108 28.691 18.805 -10.462 1.00 1.00 MEMB H +ATOM 21421 H6Y POPC 108 29.896 17.442 -10.750 1.00 1.00 MEMB H +ATOM 21422 C37 POPC 108 29.477 17.918 -8.676 1.00 1.00 MEMB C +ATOM 21423 H7X POPC 108 29.425 16.956 -8.109 1.00 1.00 MEMB H +ATOM 21424 H7Y POPC 108 28.829 18.684 -8.227 1.00 1.00 MEMB H +ATOM 21425 C38 POPC 108 30.768 18.614 -8.398 1.00 1.00 MEMB C +ATOM 21426 H8X POPC 108 30.842 19.463 -9.110 1.00 1.00 MEMB H +ATOM 21427 H8Y POPC 108 31.551 17.857 -8.597 1.00 1.00 MEMB H +ATOM 21428 C39 POPC 108 30.844 19.163 -6.962 1.00 1.00 MEMB C +ATOM 21429 H9X POPC 108 30.181 18.633 -6.237 1.00 1.00 MEMB H +ATOM 21430 H9Y POPC 108 30.497 20.220 -6.968 1.00 1.00 MEMB H +ATOM 21431 C310 POPC 108 32.293 19.060 -6.503 1.00 1.00 MEMB C +ATOM 21432 H10X POPC 108 32.540 19.929 -5.859 1.00 1.00 MEMB H +ATOM 21433 H10Y POPC 108 32.942 19.106 -7.409 1.00 1.00 MEMB H +ATOM 21434 C311 POPC 108 32.560 17.740 -5.771 1.00 1.00 MEMB C +ATOM 21435 H11X POPC 108 32.162 16.888 -6.364 1.00 1.00 MEMB H +ATOM 21436 H11Y POPC 108 32.005 17.755 -4.808 1.00 1.00 MEMB H +ATOM 21437 C312 POPC 108 34.049 17.478 -5.533 1.00 1.00 MEMB C +ATOM 21438 H12X POPC 108 34.551 18.418 -5.213 1.00 1.00 MEMB H +ATOM 21439 H12Y POPC 108 34.509 17.156 -6.496 1.00 1.00 MEMB H +ATOM 21440 C313 POPC 108 34.298 16.378 -4.502 1.00 1.00 MEMB C +ATOM 21441 H13X POPC 108 35.239 15.837 -4.753 1.00 1.00 MEMB H +ATOM 21442 H13Y POPC 108 33.473 15.634 -4.521 1.00 1.00 MEMB H +ATOM 21443 C314 POPC 108 34.472 16.922 -3.089 1.00 1.00 MEMB C +ATOM 21444 H14X POPC 108 33.471 17.108 -2.635 1.00 1.00 MEMB H +ATOM 21445 H14Y POPC 108 35.030 17.879 -3.108 1.00 1.00 MEMB H +ATOM 21446 C315 POPC 108 35.262 15.946 -2.243 1.00 1.00 MEMB C +ATOM 21447 H15X POPC 108 35.531 16.394 -1.293 1.00 1.00 MEMB H +ATOM 21448 H15Y POPC 108 36.247 15.670 -2.666 1.00 1.00 MEMB H +ATOM 21449 C316 POPC 108 34.466 14.724 -1.929 1.00 1.00 MEMB C +ATOM 21450 H16X POPC 108 33.407 14.945 -1.804 1.00 1.00 MEMB H +ATOM 21451 H16Y POPC 108 34.822 14.338 -0.951 1.00 1.00 MEMB H +ATOM 21452 H16Z POPC 108 34.566 13.957 -2.728 1.00 1.00 MEMB H +ATOM 21453 N POPC 109 -19.067 30.244 -18.703 1.00 1.00 MEMB N +ATOM 21454 C12 POPC 109 -19.151 28.900 -17.986 1.00 1.00 MEMB C +ATOM 21455 H12A POPC 109 -18.771 29.003 -16.977 1.00 1.00 MEMB H +ATOM 21456 H12B POPC 109 -18.497 28.185 -18.488 1.00 1.00 MEMB H +ATOM 21457 C13 POPC 109 -20.110 31.183 -18.175 1.00 1.00 MEMB C +ATOM 21458 H13A POPC 109 -20.093 32.147 -18.656 1.00 1.00 MEMB H +ATOM 21459 H13B POPC 109 -21.098 30.747 -18.351 1.00 1.00 MEMB H +ATOM 21460 H13C POPC 109 -20.001 31.303 -17.107 1.00 1.00 MEMB H +ATOM 21461 C14 POPC 109 -17.712 30.781 -18.468 1.00 1.00 MEMB C +ATOM 21462 H14A POPC 109 -17.706 31.830 -18.705 1.00 1.00 MEMB H +ATOM 21463 H14B POPC 109 -17.452 30.654 -17.426 1.00 1.00 MEMB H +ATOM 21464 H14C POPC 109 -17.011 30.252 -19.102 1.00 1.00 MEMB H +ATOM 21465 C15 POPC 109 -19.277 30.061 -20.180 1.00 1.00 MEMB C +ATOM 21466 H15A POPC 109 -18.683 29.222 -20.545 1.00 1.00 MEMB H +ATOM 21467 H15B POPC 109 -19.046 30.944 -20.748 1.00 1.00 MEMB H +ATOM 21468 H15C POPC 109 -20.310 29.736 -20.354 1.00 1.00 MEMB H +ATOM 21469 C11 POPC 109 -20.534 28.238 -17.915 1.00 1.00 MEMB C +ATOM 21470 H11A POPC 109 -21.232 28.871 -17.319 1.00 1.00 MEMB H +ATOM 21471 H11B POPC 109 -20.429 27.265 -17.377 1.00 1.00 MEMB H +ATOM 21472 P POPC 109 -22.511 28.007 -19.640 1.00 1.00 MEMB P +ATOM 21473 O13 POPC 109 -22.747 27.091 -20.784 1.00 1.00 MEMB O +ATOM 21474 O14 POPC 109 -23.016 29.395 -19.774 1.00 1.00 MEMB O +ATOM 21475 O12 POPC 109 -20.986 28.019 -19.247 1.00 1.00 MEMB O +ATOM 21476 O11 POPC 109 -23.117 27.341 -18.330 1.00 1.00 MEMB O +ATOM 21477 C1 POPC 109 -24.528 27.291 -18.109 1.00 1.00 MEMB C +ATOM 21478 HA POPC 109 -24.958 26.326 -18.455 1.00 1.00 MEMB H +ATOM 21479 HB POPC 109 -25.042 28.136 -18.632 1.00 1.00 MEMB H +ATOM 21480 C2 POPC 109 -24.883 27.521 -16.627 1.00 1.00 MEMB C +ATOM 21481 HS POPC 109 -25.937 27.899 -16.615 1.00 1.00 MEMB H +ATOM 21482 O21 POPC 109 -23.898 28.520 -16.154 1.00 1.00 MEMB O +ATOM 21483 C21 POPC 109 -24.264 28.879 -14.946 1.00 1.00 MEMB C +ATOM 21484 O22 POPC 109 -25.255 28.417 -14.440 1.00 1.00 MEMB O +ATOM 21485 C22 POPC 109 -23.317 29.822 -14.201 1.00 1.00 MEMB C +ATOM 21486 H2R POPC 109 -23.022 30.688 -14.823 1.00 1.00 MEMB H +ATOM 21487 H2S POPC 109 -22.423 29.208 -14.022 1.00 1.00 MEMB H +ATOM 21488 C3 POPC 109 -24.896 26.176 -15.758 1.00 1.00 MEMB C +ATOM 21489 HX POPC 109 -25.477 25.420 -16.322 1.00 1.00 MEMB H +ATOM 21490 HY POPC 109 -25.512 26.282 -14.832 1.00 1.00 MEMB H +ATOM 21491 O31 POPC 109 -23.573 25.703 -15.463 1.00 1.00 MEMB O +ATOM 21492 C31 POPC 109 -23.144 25.892 -14.225 1.00 1.00 MEMB C +ATOM 21493 O32 POPC 109 -23.835 26.104 -13.244 1.00 1.00 MEMB O +ATOM 21494 C32 POPC 109 -21.638 25.846 -14.257 1.00 1.00 MEMB C +ATOM 21495 H2X POPC 109 -21.176 26.259 -15.161 1.00 1.00 MEMB H +ATOM 21496 H2Y POPC 109 -21.335 24.804 -14.266 1.00 1.00 MEMB H +ATOM 21497 C23 POPC 109 -23.811 30.201 -12.764 1.00 1.00 MEMB C +ATOM 21498 H3R POPC 109 -24.084 29.306 -12.178 1.00 1.00 MEMB H +ATOM 21499 H3S POPC 109 -24.743 30.777 -12.716 1.00 1.00 MEMB H +ATOM 21500 C24 POPC 109 -22.804 31.013 -11.966 1.00 1.00 MEMB C +ATOM 21501 H4R POPC 109 -22.324 31.622 -12.755 1.00 1.00 MEMB H +ATOM 21502 H4S POPC 109 -22.010 30.326 -11.627 1.00 1.00 MEMB H +ATOM 21503 C25 POPC 109 -23.494 31.781 -10.782 1.00 1.00 MEMB C +ATOM 21504 H5R POPC 109 -24.170 31.079 -10.263 1.00 1.00 MEMB H +ATOM 21505 H5S POPC 109 -24.077 32.643 -11.189 1.00 1.00 MEMB H +ATOM 21506 C26 POPC 109 -22.620 32.349 -9.648 1.00 1.00 MEMB C +ATOM 21507 H6R POPC 109 -22.934 33.161 -8.976 1.00 1.00 MEMB H +ATOM 21508 H6S POPC 109 -22.140 33.098 -10.295 1.00 1.00 MEMB H +ATOM 21509 C27 POPC 109 -21.686 31.268 -8.968 1.00 1.00 MEMB C +ATOM 21510 H7R POPC 109 -20.707 31.655 -8.618 1.00 1.00 MEMB H +ATOM 21511 H7S POPC 109 -21.332 30.510 -9.702 1.00 1.00 MEMB H +ATOM 21512 C28 POPC 109 -22.088 30.654 -7.681 1.00 1.00 MEMB C +ATOM 21513 H8R POPC 109 -21.235 29.995 -7.387 1.00 1.00 MEMB H +ATOM 21514 H8S POPC 109 -22.985 30.067 -7.962 1.00 1.00 MEMB H +ATOM 21515 C29 POPC 109 -22.227 31.836 -6.755 1.00 1.00 MEMB C +ATOM 21516 H91 POPC 109 -21.312 32.437 -6.605 1.00 1.00 MEMB H +ATOM 21517 C210 POPC 109 -23.382 32.272 -6.268 1.00 1.00 MEMB C +ATOM 21518 H101 POPC 109 -23.383 33.197 -5.676 1.00 1.00 MEMB H +ATOM 21519 C211 POPC 109 -24.704 31.624 -6.579 1.00 1.00 MEMB C +ATOM 21520 H11R POPC 109 -24.615 30.625 -7.047 1.00 1.00 MEMB H +ATOM 21521 H11S POPC 109 -25.255 32.271 -7.302 1.00 1.00 MEMB H +ATOM 21522 C212 POPC 109 -25.606 31.423 -5.372 1.00 1.00 MEMB C +ATOM 21523 H12R POPC 109 -26.559 30.927 -5.631 1.00 1.00 MEMB H +ATOM 21524 H12S POPC 109 -25.917 32.415 -5.094 1.00 1.00 MEMB H +ATOM 21525 C213 POPC 109 -25.046 30.893 -4.063 1.00 1.00 MEMB C +ATOM 21526 H13R POPC 109 -24.030 31.276 -3.820 1.00 1.00 MEMB H +ATOM 21527 H13S POPC 109 -24.993 29.783 -4.122 1.00 1.00 MEMB H +ATOM 21528 C214 POPC 109 -26.051 31.344 -2.999 1.00 1.00 MEMB C +ATOM 21529 H14R POPC 109 -27.055 31.021 -3.343 1.00 1.00 MEMB H +ATOM 21530 H14S POPC 109 -26.228 32.392 -2.718 1.00 1.00 MEMB H +ATOM 21531 C215 POPC 109 -25.717 30.875 -1.649 1.00 1.00 MEMB C +ATOM 21532 H15R POPC 109 -25.293 29.878 -1.724 1.00 1.00 MEMB H +ATOM 21533 H15S POPC 109 -26.676 30.970 -1.108 1.00 1.00 MEMB H +ATOM 21534 C216 POPC 109 -24.541 31.343 -0.907 1.00 1.00 MEMB C +ATOM 21535 H16R POPC 109 -24.436 32.407 -0.784 1.00 1.00 MEMB H +ATOM 21536 H16S POPC 109 -23.597 30.945 -1.350 1.00 1.00 MEMB H +ATOM 21537 C217 POPC 109 -24.758 30.736 0.442 1.00 1.00 MEMB C +ATOM 21538 H17R POPC 109 -24.243 29.745 0.443 1.00 1.00 MEMB H +ATOM 21539 H17S POPC 109 -25.760 30.825 0.878 1.00 1.00 MEMB H +ATOM 21540 C218 POPC 109 -24.110 31.425 1.470 1.00 1.00 MEMB C +ATOM 21541 H18R POPC 109 -24.132 32.432 1.739 1.00 1.00 MEMB H +ATOM 21542 H18S POPC 109 -23.353 31.783 0.772 1.00 1.00 MEMB H +ATOM 21543 H18T POPC 109 -23.749 30.854 2.318 1.00 1.00 MEMB H +ATOM 21544 C33 POPC 109 -21.144 26.463 -12.968 1.00 1.00 MEMB C +ATOM 21545 H3X POPC 109 -21.710 26.060 -12.088 1.00 1.00 MEMB H +ATOM 21546 H3Y POPC 109 -21.273 27.557 -12.978 1.00 1.00 MEMB H +ATOM 21547 C34 POPC 109 -19.719 26.113 -12.721 1.00 1.00 MEMB C +ATOM 21548 H4X POPC 109 -19.041 26.334 -13.574 1.00 1.00 MEMB H +ATOM 21549 H4Y POPC 109 -19.593 25.034 -12.463 1.00 1.00 MEMB H +ATOM 21550 C35 POPC 109 -19.284 26.853 -11.503 1.00 1.00 MEMB C +ATOM 21551 H5X POPC 109 -19.187 27.951 -11.671 1.00 1.00 MEMB H +ATOM 21552 H5Y POPC 109 -18.280 26.407 -11.496 1.00 1.00 MEMB H +ATOM 21553 C36 POPC 109 -20.138 26.591 -10.232 1.00 1.00 MEMB C +ATOM 21554 H6X POPC 109 -21.152 27.000 -10.332 1.00 1.00 MEMB H +ATOM 21555 H6Y POPC 109 -19.687 27.267 -9.479 1.00 1.00 MEMB H +ATOM 21556 C37 POPC 109 -20.316 25.097 -9.785 1.00 1.00 MEMB C +ATOM 21557 H7X POPC 109 -19.399 24.539 -9.510 1.00 1.00 MEMB H +ATOM 21558 H7Y POPC 109 -20.528 24.582 -10.724 1.00 1.00 MEMB H +ATOM 21559 C38 POPC 109 -21.506 24.759 -8.813 1.00 1.00 MEMB C +ATOM 21560 H8X POPC 109 -21.534 23.649 -8.686 1.00 1.00 MEMB H +ATOM 21561 H8Y POPC 109 -22.401 25.161 -9.297 1.00 1.00 MEMB H +ATOM 21562 C39 POPC 109 -21.557 25.281 -7.369 1.00 1.00 MEMB C +ATOM 21563 H9X POPC 109 -21.358 26.369 -7.262 1.00 1.00 MEMB H +ATOM 21564 H9Y POPC 109 -20.787 24.620 -6.970 1.00 1.00 MEMB H +ATOM 21565 C310 POPC 109 -22.610 25.009 -6.341 1.00 1.00 MEMB C +ATOM 21566 H10X POPC 109 -22.401 24.048 -5.827 1.00 1.00 MEMB H +ATOM 21567 H10Y POPC 109 -23.509 24.919 -6.969 1.00 1.00 MEMB H +ATOM 21568 C311 POPC 109 -22.680 26.183 -5.330 1.00 1.00 MEMB C +ATOM 21569 H11X POPC 109 -23.732 26.170 -4.982 1.00 1.00 MEMB H +ATOM 21570 H11Y POPC 109 -22.481 27.165 -5.814 1.00 1.00 MEMB H +ATOM 21571 C312 POPC 109 -21.807 26.094 -4.071 1.00 1.00 MEMB C +ATOM 21572 H12X POPC 109 -20.730 26.053 -4.167 1.00 1.00 MEMB H +ATOM 21573 H12Y POPC 109 -22.059 25.160 -3.580 1.00 1.00 MEMB H +ATOM 21574 C313 POPC 109 -21.864 27.287 -3.141 1.00 1.00 MEMB C +ATOM 21575 H13X POPC 109 -22.892 27.373 -2.734 1.00 1.00 MEMB H +ATOM 21576 H13Y POPC 109 -21.604 28.211 -3.711 1.00 1.00 MEMB H +ATOM 21577 C314 POPC 109 -20.831 27.109 -2.030 1.00 1.00 MEMB C +ATOM 21578 H14X POPC 109 -19.780 27.211 -2.389 1.00 1.00 MEMB H +ATOM 21579 H14Y POPC 109 -20.912 26.094 -1.587 1.00 1.00 MEMB H +ATOM 21580 C315 POPC 109 -21.005 28.187 -1.000 1.00 1.00 MEMB C +ATOM 21581 H15X POPC 109 -20.235 27.984 -0.229 1.00 1.00 MEMB H +ATOM 21582 H15Y POPC 109 -22.041 28.118 -0.578 1.00 1.00 MEMB H +ATOM 21583 C316 POPC 109 -20.696 29.570 -1.550 1.00 1.00 MEMB C +ATOM 21584 H16X POPC 109 -19.763 29.577 -2.130 1.00 1.00 MEMB H +ATOM 21585 H16Y POPC 109 -20.391 30.270 -0.774 1.00 1.00 MEMB H +ATOM 21586 H16Z POPC 109 -21.578 30.013 -2.056 1.00 1.00 MEMB H +ATOM 21587 N POPC 110 -36.904 13.326 -20.106 1.00 1.00 MEMB N +ATOM 21588 C12 POPC 110 -38.009 12.314 -20.441 1.00 1.00 MEMB C +ATOM 21589 H12A POPC 110 -37.555 11.416 -20.849 1.00 1.00 MEMB H +ATOM 21590 H12B POPC 110 -38.594 12.720 -21.270 1.00 1.00 MEMB H +ATOM 21591 C13 POPC 110 -37.480 14.615 -19.609 1.00 1.00 MEMB C +ATOM 21592 H13A POPC 110 -38.074 15.103 -20.384 1.00 1.00 MEMB H +ATOM 21593 H13B POPC 110 -38.175 14.435 -18.787 1.00 1.00 MEMB H +ATOM 21594 H13C POPC 110 -36.709 15.303 -19.271 1.00 1.00 MEMB H +ATOM 21595 C14 POPC 110 -36.017 12.743 -19.060 1.00 1.00 MEMB C +ATOM 21596 H14A POPC 110 -36.596 12.622 -18.147 1.00 1.00 MEMB H +ATOM 21597 H14B POPC 110 -35.650 11.758 -19.347 1.00 1.00 MEMB H +ATOM 21598 H14C POPC 110 -35.180 13.393 -18.864 1.00 1.00 MEMB H +ATOM 21599 C15 POPC 110 -36.111 13.610 -21.332 1.00 1.00 MEMB C +ATOM 21600 H15A POPC 110 -35.121 13.969 -21.090 1.00 1.00 MEMB H +ATOM 21601 H15B POPC 110 -36.616 14.326 -21.971 1.00 1.00 MEMB H +ATOM 21602 H15C POPC 110 -36.011 12.698 -21.906 1.00 1.00 MEMB H +ATOM 21603 C11 POPC 110 -39.027 11.824 -19.349 1.00 1.00 MEMB C +ATOM 21604 H11A POPC 110 -38.598 11.003 -18.736 1.00 1.00 MEMB H +ATOM 21605 H11B POPC 110 -39.871 11.370 -19.934 1.00 1.00 MEMB H +ATOM 21606 P POPC 110 -40.922 12.729 -17.752 1.00 1.00 MEMB P +ATOM 21607 O13 POPC 110 -41.164 11.313 -17.448 1.00 1.00 MEMB O +ATOM 21608 O14 POPC 110 -41.922 13.416 -18.597 1.00 1.00 MEMB O +ATOM 21609 O12 POPC 110 -39.504 12.875 -18.502 1.00 1.00 MEMB O +ATOM 21610 O11 POPC 110 -40.698 13.577 -16.456 1.00 1.00 MEMB O +ATOM 21611 C1 POPC 110 -39.511 14.330 -16.221 1.00 1.00 MEMB C +ATOM 21612 HA POPC 110 -39.773 15.145 -15.512 1.00 1.00 MEMB H +ATOM 21613 HB POPC 110 -39.119 14.825 -17.137 1.00 1.00 MEMB H +ATOM 21614 C2 POPC 110 -38.387 13.505 -15.544 1.00 1.00 MEMB C +ATOM 21615 HS POPC 110 -37.918 12.879 -16.342 1.00 1.00 MEMB H +ATOM 21616 O21 POPC 110 -38.989 12.686 -14.530 1.00 1.00 MEMB O +ATOM 21617 C21 POPC 110 -38.431 11.536 -14.250 1.00 1.00 MEMB C +ATOM 21618 O22 POPC 110 -37.297 11.195 -14.541 1.00 1.00 MEMB O +ATOM 21619 C22 POPC 110 -39.503 10.661 -13.583 1.00 1.00 MEMB C +ATOM 21620 H2R POPC 110 -39.376 9.614 -13.905 1.00 1.00 MEMB H +ATOM 21621 H2S POPC 110 -40.482 10.970 -14.010 1.00 1.00 MEMB H +ATOM 21622 C3 POPC 110 -37.343 14.489 -14.951 1.00 1.00 MEMB C +ATOM 21623 HX POPC 110 -37.109 15.251 -15.728 1.00 1.00 MEMB H +ATOM 21624 HY POPC 110 -36.388 13.944 -14.767 1.00 1.00 MEMB H +ATOM 21625 O31 POPC 110 -37.894 15.176 -13.796 1.00 1.00 MEMB O +ATOM 21626 C31 POPC 110 -37.438 14.705 -12.625 1.00 1.00 MEMB C +ATOM 21627 O32 POPC 110 -36.532 13.900 -12.514 1.00 1.00 MEMB O +ATOM 21628 C32 POPC 110 -38.169 15.329 -11.428 1.00 1.00 MEMB C +ATOM 21629 H2X POPC 110 -39.007 14.673 -11.126 1.00 1.00 MEMB H +ATOM 21630 H2Y POPC 110 -38.585 16.313 -11.731 1.00 1.00 MEMB H +ATOM 21631 C23 POPC 110 -39.573 10.867 -12.047 1.00 1.00 MEMB C +ATOM 21632 H3R POPC 110 -40.555 10.474 -11.689 1.00 1.00 MEMB H +ATOM 21633 H3S POPC 110 -39.527 11.951 -11.822 1.00 1.00 MEMB H +ATOM 21634 C24 POPC 110 -38.511 10.139 -11.229 1.00 1.00 MEMB C +ATOM 21635 H4R POPC 110 -37.520 10.079 -11.735 1.00 1.00 MEMB H +ATOM 21636 H4S POPC 110 -38.963 9.145 -11.097 1.00 1.00 MEMB H +ATOM 21637 C25 POPC 110 -38.385 10.557 -9.766 1.00 1.00 MEMB C +ATOM 21638 H5R POPC 110 -39.158 9.976 -9.213 1.00 1.00 MEMB H +ATOM 21639 H5S POPC 110 -38.636 11.632 -9.692 1.00 1.00 MEMB H +ATOM 21640 C26 POPC 110 -37.003 10.297 -9.143 1.00 1.00 MEMB C +ATOM 21641 H6R POPC 110 -36.266 10.962 -9.648 1.00 1.00 MEMB H +ATOM 21642 H6S POPC 110 -36.672 9.249 -9.322 1.00 1.00 MEMB H +ATOM 21643 C27 POPC 110 -36.969 10.580 -7.626 1.00 1.00 MEMB C +ATOM 21644 H7R POPC 110 -37.233 11.651 -7.474 1.00 1.00 MEMB H +ATOM 21645 H7S POPC 110 -35.926 10.433 -7.266 1.00 1.00 MEMB H +ATOM 21646 C28 POPC 110 -37.917 9.687 -6.793 1.00 1.00 MEMB C +ATOM 21647 H8R POPC 110 -37.625 8.625 -6.952 1.00 1.00 MEMB H +ATOM 21648 H8S POPC 110 -38.949 9.787 -7.188 1.00 1.00 MEMB H +ATOM 21649 C29 POPC 110 -37.937 10.000 -5.318 1.00 1.00 MEMB C +ATOM 21650 H91 POPC 110 -37.365 9.300 -4.687 1.00 1.00 MEMB H +ATOM 21651 C210 POPC 110 -38.616 10.997 -4.713 1.00 1.00 MEMB C +ATOM 21652 H101 POPC 110 -38.535 11.080 -3.618 1.00 1.00 MEMB H +ATOM 21653 C211 POPC 110 -39.511 12.041 -5.353 1.00 1.00 MEMB C +ATOM 21654 H11R POPC 110 -39.557 11.920 -6.458 1.00 1.00 MEMB H +ATOM 21655 H11S POPC 110 -39.059 13.041 -5.171 1.00 1.00 MEMB H +ATOM 21656 C212 POPC 110 -40.966 12.095 -4.816 1.00 1.00 MEMB C +ATOM 21657 H12R POPC 110 -41.342 11.055 -4.650 1.00 1.00 MEMB H +ATOM 21658 H12S POPC 110 -41.638 12.566 -5.561 1.00 1.00 MEMB H +ATOM 21659 C213 POPC 110 -41.109 12.975 -3.548 1.00 1.00 MEMB C +ATOM 21660 H13R POPC 110 -40.891 14.035 -3.743 1.00 1.00 MEMB H +ATOM 21661 H13S POPC 110 -40.190 12.762 -2.995 1.00 1.00 MEMB H +ATOM 21662 C214 POPC 110 -42.537 12.809 -2.915 1.00 1.00 MEMB C +ATOM 21663 H14R POPC 110 -42.993 11.848 -3.246 1.00 1.00 MEMB H +ATOM 21664 H14S POPC 110 -43.098 13.632 -3.407 1.00 1.00 MEMB H +ATOM 21665 C215 POPC 110 -43.003 12.931 -1.428 1.00 1.00 MEMB C +ATOM 21666 H15R POPC 110 -42.890 12.106 -0.718 1.00 1.00 MEMB H +ATOM 21667 H15S POPC 110 -44.058 13.010 -1.546 1.00 1.00 MEMB H +ATOM 21668 C216 POPC 110 -42.643 14.137 -0.644 1.00 1.00 MEMB C +ATOM 21669 H16R POPC 110 -42.497 15.028 -1.288 1.00 1.00 MEMB H +ATOM 21670 H16S POPC 110 -41.710 13.581 -0.451 1.00 1.00 MEMB H +ATOM 21671 C217 POPC 110 -42.933 14.427 0.846 1.00 1.00 MEMB C +ATOM 21672 H17R POPC 110 -44.007 14.521 1.021 1.00 1.00 MEMB H +ATOM 21673 H17S POPC 110 -42.417 15.345 1.222 1.00 1.00 MEMB H +ATOM 21674 C218 POPC 110 -42.468 13.393 1.806 1.00 1.00 MEMB C +ATOM 21675 H18R POPC 110 -42.850 12.429 1.505 1.00 1.00 MEMB H +ATOM 21676 H18S POPC 110 -42.930 13.587 2.778 1.00 1.00 MEMB H +ATOM 21677 H18T POPC 110 -41.378 13.281 1.985 1.00 1.00 MEMB H +ATOM 21678 C33 POPC 110 -37.219 15.507 -10.215 1.00 1.00 MEMB C +ATOM 21679 H3X POPC 110 -37.701 16.214 -9.504 1.00 1.00 MEMB H +ATOM 21680 H3Y POPC 110 -36.247 15.926 -10.563 1.00 1.00 MEMB H +ATOM 21681 C34 POPC 110 -37.015 14.276 -9.335 1.00 1.00 MEMB C +ATOM 21682 H4X POPC 110 -36.717 13.421 -9.973 1.00 1.00 MEMB H +ATOM 21683 H4Y POPC 110 -37.993 14.042 -8.853 1.00 1.00 MEMB H +ATOM 21684 C35 POPC 110 -35.992 14.475 -8.201 1.00 1.00 MEMB C +ATOM 21685 H5X POPC 110 -35.097 15.031 -8.569 1.00 1.00 MEMB H +ATOM 21686 H5Y POPC 110 -35.643 13.473 -7.875 1.00 1.00 MEMB H +ATOM 21687 C36 POPC 110 -36.657 15.168 -7.001 1.00 1.00 MEMB C +ATOM 21688 H6X POPC 110 -37.739 14.954 -6.927 1.00 1.00 MEMB H +ATOM 21689 H6Y POPC 110 -36.570 16.224 -7.172 1.00 1.00 MEMB H +ATOM 21690 C37 POPC 110 -36.015 15.022 -5.637 1.00 1.00 MEMB C +ATOM 21691 H7X POPC 110 -35.075 15.593 -5.666 1.00 1.00 MEMB H +ATOM 21692 H7Y POPC 110 -35.838 13.952 -5.401 1.00 1.00 MEMB H +ATOM 21693 C38 POPC 110 -36.766 15.732 -4.518 1.00 1.00 MEMB C +ATOM 21694 H8X POPC 110 -37.736 15.210 -4.402 1.00 1.00 MEMB H +ATOM 21695 H8Y POPC 110 -36.985 16.783 -4.800 1.00 1.00 MEMB H +ATOM 21696 C39 POPC 110 -35.890 15.784 -3.259 1.00 1.00 MEMB C +ATOM 21697 H9X POPC 110 -35.209 16.658 -3.319 1.00 1.00 MEMB H +ATOM 21698 H9Y POPC 110 -35.286 14.850 -3.191 1.00 1.00 MEMB H +ATOM 21699 C310 POPC 110 -36.693 15.917 -2.004 1.00 1.00 MEMB C +ATOM 21700 H10X POPC 110 -37.368 16.804 -2.069 1.00 1.00 MEMB H +ATOM 21701 H10Y POPC 110 -36.084 16.089 -1.085 1.00 1.00 MEMB H +ATOM 21702 C311 POPC 110 -37.571 14.687 -1.838 1.00 1.00 MEMB C +ATOM 21703 H11X POPC 110 -38.369 14.583 -2.585 1.00 1.00 MEMB H +ATOM 21704 H11Y POPC 110 -37.862 15.012 -0.828 1.00 1.00 MEMB H +ATOM 21705 C312 POPC 110 -37.029 13.317 -1.636 1.00 1.00 MEMB C +ATOM 21706 H12X POPC 110 -36.429 13.777 -0.905 1.00 1.00 MEMB H +ATOM 21707 H12Y POPC 110 -36.524 12.869 -2.500 1.00 1.00 MEMB H +ATOM 21708 C313 POPC 110 -37.664 12.368 -0.666 1.00 1.00 MEMB C +ATOM 21709 H13X POPC 110 -38.688 12.444 -0.936 1.00 1.00 MEMB H +ATOM 21710 H13Y POPC 110 -37.709 12.666 0.386 1.00 1.00 MEMB H +ATOM 21711 C314 POPC 110 -36.882 11.148 -0.322 1.00 1.00 MEMB C +ATOM 21712 H14X POPC 110 -36.286 11.313 0.566 1.00 1.00 MEMB H +ATOM 21713 H14Y POPC 110 -36.279 10.717 -1.133 1.00 1.00 MEMB H +ATOM 21714 C315 POPC 110 -37.576 10.278 0.650 1.00 1.00 MEMB C +ATOM 21715 H15X POPC 110 -36.837 9.483 0.904 1.00 1.00 MEMB H +ATOM 21716 H15Y POPC 110 -38.302 9.975 -0.082 1.00 1.00 MEMB H +ATOM 21717 C316 POPC 110 -38.151 10.928 1.928 1.00 1.00 MEMB C +ATOM 21718 H16X POPC 110 -39.012 11.573 1.691 1.00 1.00 MEMB H +ATOM 21719 H16Y POPC 110 -37.368 11.412 2.526 1.00 1.00 MEMB H +ATOM 21720 H16Z POPC 110 -38.574 10.325 2.714 1.00 1.00 MEMB H +ATOM 21721 N POPC 111 14.692 -39.172 -19.528 1.00 1.00 MEMB N +ATOM 21722 C12 POPC 111 14.864 -38.472 -18.190 1.00 1.00 MEMB C +ATOM 21723 H12A POPC 111 15.688 -38.954 -17.675 1.00 1.00 MEMB H +ATOM 21724 H12B POPC 111 13.980 -38.604 -17.575 1.00 1.00 MEMB H +ATOM 21725 C13 POPC 111 13.422 -38.750 -20.208 1.00 1.00 MEMB C +ATOM 21726 H13A POPC 111 13.421 -37.662 -20.354 1.00 1.00 MEMB H +ATOM 21727 H13B POPC 111 13.317 -39.195 -21.192 1.00 1.00 MEMB H +ATOM 21728 H13C POPC 111 12.515 -38.957 -19.652 1.00 1.00 MEMB H +ATOM 21729 C14 POPC 111 15.813 -38.722 -20.416 1.00 1.00 MEMB C +ATOM 21730 H14A POPC 111 15.645 -37.682 -20.713 1.00 1.00 MEMB H +ATOM 21731 H14B POPC 111 16.764 -38.724 -19.903 1.00 1.00 MEMB H +ATOM 21732 H14C POPC 111 15.895 -39.344 -21.296 1.00 1.00 MEMB H +ATOM 21733 C15 POPC 111 14.861 -40.639 -19.383 1.00 1.00 MEMB C +ATOM 21734 H15A POPC 111 14.922 -41.085 -20.377 1.00 1.00 MEMB H +ATOM 21735 H15B POPC 111 14.091 -41.088 -18.787 1.00 1.00 MEMB H +ATOM 21736 H15C POPC 111 15.822 -40.851 -18.922 1.00 1.00 MEMB H +ATOM 21737 C11 POPC 111 15.262 -36.968 -18.211 1.00 1.00 MEMB C +ATOM 21738 H11A POPC 111 16.334 -36.896 -18.460 1.00 1.00 MEMB H +ATOM 21739 H11B POPC 111 15.173 -36.550 -17.171 1.00 1.00 MEMB H +ATOM 21740 P POPC 111 13.557 -35.112 -18.765 1.00 1.00 MEMB P +ATOM 21741 O13 POPC 111 12.655 -34.764 -19.887 1.00 1.00 MEMB O +ATOM 21742 O14 POPC 111 14.297 -34.027 -18.086 1.00 1.00 MEMB O +ATOM 21743 O12 POPC 111 14.590 -36.208 -19.220 1.00 1.00 MEMB O +ATOM 21744 O11 POPC 111 12.874 -36.107 -17.750 1.00 1.00 MEMB O +ATOM 21745 C1 POPC 111 11.542 -36.534 -17.776 1.00 1.00 MEMB C +ATOM 21746 HA POPC 111 11.489 -37.369 -18.532 1.00 1.00 MEMB H +ATOM 21747 HB POPC 111 10.893 -35.785 -18.251 1.00 1.00 MEMB H +ATOM 21748 C2 POPC 111 10.866 -36.900 -16.333 1.00 1.00 MEMB C +ATOM 21749 HS POPC 111 9.806 -37.118 -16.645 1.00 1.00 MEMB H +ATOM 21750 O21 POPC 111 10.849 -36.207 -14.980 1.00 1.00 MEMB O +ATOM 21751 C21 POPC 111 11.789 -35.230 -14.795 1.00 1.00 MEMB C +ATOM 21752 O22 POPC 111 12.639 -35.076 -15.607 1.00 1.00 MEMB O +ATOM 21753 C22 POPC 111 11.776 -34.062 -13.654 1.00 1.00 MEMB C +ATOM 21754 H2R POPC 111 12.077 -34.612 -12.753 1.00 1.00 MEMB H +ATOM 21755 H2S POPC 111 10.857 -33.719 -13.209 1.00 1.00 MEMB H +ATOM 21756 C3 POPC 111 11.369 -38.215 -16.011 1.00 1.00 MEMB C +ATOM 21757 HX POPC 111 11.147 -38.653 -17.015 1.00 1.00 MEMB H +ATOM 21758 HY POPC 111 10.662 -38.421 -15.205 1.00 1.00 MEMB H +ATOM 21759 O31 POPC 111 12.713 -38.426 -15.593 1.00 1.00 MEMB O +ATOM 21760 C31 POPC 111 12.906 -38.249 -14.294 1.00 1.00 MEMB C +ATOM 21761 O32 POPC 111 12.091 -37.937 -13.448 1.00 1.00 MEMB O +ATOM 21762 C32 POPC 111 14.363 -38.462 -14.044 1.00 1.00 MEMB C +ATOM 21763 H2X POPC 111 14.869 -37.636 -14.585 1.00 1.00 MEMB H +ATOM 21764 H2Y POPC 111 14.642 -39.438 -14.492 1.00 1.00 MEMB H +ATOM 21765 C23 POPC 111 12.231 -32.525 -14.144 1.00 1.00 MEMB C +ATOM 21766 H3R POPC 111 11.449 -31.869 -14.598 1.00 1.00 MEMB H +ATOM 21767 H3S POPC 111 13.107 -32.491 -14.819 1.00 1.00 MEMB H +ATOM 21768 C24 POPC 111 12.783 -31.550 -13.139 1.00 1.00 MEMB C +ATOM 21769 H4R POPC 111 11.934 -31.297 -12.472 1.00 1.00 MEMB H +ATOM 21770 H4S POPC 111 13.175 -30.534 -13.455 1.00 1.00 MEMB H +ATOM 21771 C25 POPC 111 13.900 -32.404 -12.624 1.00 1.00 MEMB C +ATOM 21772 H5R POPC 111 14.707 -32.622 -13.367 1.00 1.00 MEMB H +ATOM 21773 H5S POPC 111 13.544 -33.402 -12.307 1.00 1.00 MEMB H +ATOM 21774 C26 POPC 111 14.372 -31.681 -11.448 1.00 1.00 MEMB C +ATOM 21775 H6R POPC 111 13.458 -31.260 -10.959 1.00 1.00 MEMB H +ATOM 21776 H6S POPC 111 15.002 -30.859 -11.853 1.00 1.00 MEMB H +ATOM 21777 C27 POPC 111 15.038 -32.650 -10.514 1.00 1.00 MEMB C +ATOM 21778 H7R POPC 111 15.896 -33.111 -11.025 1.00 1.00 MEMB H +ATOM 21779 H7S POPC 111 14.373 -33.515 -10.301 1.00 1.00 MEMB H +ATOM 21780 C28 POPC 111 15.439 -31.900 -9.254 1.00 1.00 MEMB C +ATOM 21781 H8R POPC 111 15.961 -30.962 -9.561 1.00 1.00 MEMB H +ATOM 21782 H8S POPC 111 16.172 -32.516 -8.721 1.00 1.00 MEMB H +ATOM 21783 C29 POPC 111 14.246 -31.600 -8.386 1.00 1.00 MEMB C +ATOM 21784 H91 POPC 111 13.689 -30.699 -8.688 1.00 1.00 MEMB H +ATOM 21785 C210 POPC 111 13.756 -32.356 -7.384 1.00 1.00 MEMB C +ATOM 21786 H101 POPC 111 12.833 -32.011 -6.896 1.00 1.00 MEMB H +ATOM 21787 C211 POPC 111 14.264 -33.688 -6.874 1.00 1.00 MEMB C +ATOM 21788 H11R POPC 111 14.192 -34.433 -7.697 1.00 1.00 MEMB H +ATOM 21789 H11S POPC 111 13.579 -34.049 -6.072 1.00 1.00 MEMB H +ATOM 21790 C212 POPC 111 15.707 -33.804 -6.326 1.00 1.00 MEMB C +ATOM 21791 H12R POPC 111 16.453 -33.441 -7.053 1.00 1.00 MEMB H +ATOM 21792 H12S POPC 111 15.916 -34.884 -6.152 1.00 1.00 MEMB H +ATOM 21793 C213 POPC 111 15.935 -33.042 -5.025 1.00 1.00 MEMB C +ATOM 21794 H13R POPC 111 14.965 -32.942 -4.550 1.00 1.00 MEMB H +ATOM 21795 H13S POPC 111 16.283 -32.012 -5.241 1.00 1.00 MEMB H +ATOM 21796 C214 POPC 111 16.862 -33.751 -4.041 1.00 1.00 MEMB C +ATOM 21797 H14R POPC 111 17.217 -33.014 -3.284 1.00 1.00 MEMB H +ATOM 21798 H14S POPC 111 17.748 -34.131 -4.595 1.00 1.00 MEMB H +ATOM 21799 C215 POPC 111 16.203 -34.926 -3.326 1.00 1.00 MEMB C +ATOM 21800 H15R POPC 111 15.698 -35.627 -4.020 1.00 1.00 MEMB H +ATOM 21801 H15S POPC 111 15.424 -34.621 -2.602 1.00 1.00 MEMB H +ATOM 21802 C216 POPC 111 17.224 -35.706 -2.555 1.00 1.00 MEMB C +ATOM 21803 H16R POPC 111 17.525 -35.127 -1.644 1.00 1.00 MEMB H +ATOM 21804 H16S POPC 111 18.155 -35.904 -3.128 1.00 1.00 MEMB H +ATOM 21805 C217 POPC 111 16.605 -36.996 -2.097 1.00 1.00 MEMB C +ATOM 21806 H17R POPC 111 16.467 -37.788 -2.870 1.00 1.00 MEMB H +ATOM 21807 H17S POPC 111 15.670 -36.778 -1.620 1.00 1.00 MEMB H +ATOM 21808 C218 POPC 111 17.558 -37.393 -1.089 1.00 1.00 MEMB C +ATOM 21809 H18R POPC 111 18.368 -37.659 -1.780 1.00 1.00 MEMB H +ATOM 21810 H18S POPC 111 17.506 -38.299 -0.514 1.00 1.00 MEMB H +ATOM 21811 H18T POPC 111 17.799 -36.636 -0.314 1.00 1.00 MEMB H +ATOM 21812 C33 POPC 111 14.684 -38.452 -12.535 1.00 1.00 MEMB C +ATOM 21813 H3X POPC 111 15.713 -38.866 -12.463 1.00 1.00 MEMB H +ATOM 21814 H3Y POPC 111 14.000 -39.129 -11.972 1.00 1.00 MEMB H +ATOM 21815 C34 POPC 111 14.659 -37.042 -11.914 1.00 1.00 MEMB C +ATOM 21816 H4X POPC 111 13.638 -36.602 -11.971 1.00 1.00 MEMB H +ATOM 21817 H4Y POPC 111 15.332 -36.400 -12.530 1.00 1.00 MEMB H +ATOM 21818 C35 POPC 111 15.169 -36.938 -10.464 1.00 1.00 MEMB C +ATOM 21819 H5X POPC 111 15.282 -35.850 -10.244 1.00 1.00 MEMB H +ATOM 21820 H5Y POPC 111 16.184 -37.384 -10.386 1.00 1.00 MEMB H +ATOM 21821 C36 POPC 111 14.255 -37.471 -9.345 1.00 1.00 MEMB C +ATOM 21822 H6X POPC 111 13.179 -37.362 -9.597 1.00 1.00 MEMB H +ATOM 21823 H6Y POPC 111 14.446 -36.814 -8.462 1.00 1.00 MEMB H +ATOM 21824 C37 POPC 111 14.593 -38.903 -8.912 1.00 1.00 MEMB C +ATOM 21825 H7X POPC 111 15.703 -38.998 -8.900 1.00 1.00 MEMB H +ATOM 21826 H7Y POPC 111 14.193 -39.625 -9.653 1.00 1.00 MEMB H +ATOM 21827 C38 POPC 111 14.099 -39.273 -7.508 1.00 1.00 MEMB C +ATOM 21828 H8X POPC 111 14.583 -38.599 -6.766 1.00 1.00 MEMB H +ATOM 21829 H8Y POPC 111 14.427 -40.313 -7.279 1.00 1.00 MEMB H +ATOM 21830 C39 POPC 111 12.583 -39.210 -7.337 1.00 1.00 MEMB C +ATOM 21831 H9X POPC 111 12.073 -39.816 -8.121 1.00 1.00 MEMB H +ATOM 21832 H9Y POPC 111 12.227 -38.157 -7.409 1.00 1.00 MEMB H +ATOM 21833 C310 POPC 111 12.169 -39.737 -5.971 1.00 1.00 MEMB C +ATOM 21834 H10X POPC 111 12.351 -40.837 -5.922 1.00 1.00 MEMB H +ATOM 21835 H10Y POPC 111 11.062 -39.626 -5.933 1.00 1.00 MEMB H +ATOM 21836 C311 POPC 111 12.940 -39.008 -4.817 1.00 1.00 MEMB C +ATOM 21837 H11X POPC 111 13.307 -38.012 -5.120 1.00 1.00 MEMB H +ATOM 21838 H11Y POPC 111 13.735 -39.707 -4.467 1.00 1.00 MEMB H +ATOM 21839 C312 POPC 111 12.146 -38.763 -3.550 1.00 1.00 MEMB C +ATOM 21840 H12X POPC 111 12.441 -39.134 -2.567 1.00 1.00 MEMB H +ATOM 21841 H12Y POPC 111 11.672 -39.675 -3.858 1.00 1.00 MEMB H +ATOM 21842 C313 POPC 111 11.435 -37.398 -3.415 1.00 1.00 MEMB C +ATOM 21843 H13X POPC 111 10.960 -37.100 -4.383 1.00 1.00 MEMB H +ATOM 21844 H13Y POPC 111 12.213 -36.637 -3.190 1.00 1.00 MEMB H +ATOM 21845 C314 POPC 111 10.386 -37.201 -2.306 1.00 1.00 MEMB C +ATOM 21846 H14X POPC 111 10.689 -37.254 -1.251 1.00 1.00 MEMB H +ATOM 21847 H14Y POPC 111 9.460 -37.811 -2.189 1.00 1.00 MEMB H +ATOM 21848 C315 POPC 111 9.529 -36.113 -2.753 1.00 1.00 MEMB C +ATOM 21849 H15X POPC 111 8.925 -36.171 -1.826 1.00 1.00 MEMB H +ATOM 21850 H15Y POPC 111 9.028 -36.187 -3.749 1.00 1.00 MEMB H +ATOM 21851 C316 POPC 111 9.936 -34.813 -2.506 1.00 1.00 MEMB C +ATOM 21852 H16X POPC 111 10.237 -34.896 -1.407 1.00 1.00 MEMB H +ATOM 21853 H16Y POPC 111 9.110 -34.071 -2.606 1.00 1.00 MEMB H +ATOM 21854 H16Z POPC 111 10.788 -34.567 -3.149 1.00 1.00 MEMB H +ATOM 21855 N POPC 112 -28.439 26.389 -20.721 1.00 1.00 MEMB N +ATOM 21856 C12 POPC 112 -28.423 26.397 -19.204 1.00 1.00 MEMB C +ATOM 21857 H12A POPC 112 -27.404 26.635 -18.922 1.00 1.00 MEMB H +ATOM 21858 H12B POPC 112 -28.639 25.390 -18.840 1.00 1.00 MEMB H +ATOM 21859 C13 POPC 112 -28.059 27.739 -21.210 1.00 1.00 MEMB C +ATOM 21860 H13A POPC 112 -26.996 27.824 -21.362 1.00 1.00 MEMB H +ATOM 21861 H13B POPC 112 -28.556 27.957 -22.158 1.00 1.00 MEMB H +ATOM 21862 H13C POPC 112 -28.391 28.483 -20.492 1.00 1.00 MEMB H +ATOM 21863 C14 POPC 112 -27.426 25.367 -21.139 1.00 1.00 MEMB C +ATOM 21864 H14A POPC 112 -27.799 24.354 -20.960 1.00 1.00 MEMB H +ATOM 21865 H14B POPC 112 -27.263 25.438 -22.201 1.00 1.00 MEMB H +ATOM 21866 H14C POPC 112 -26.481 25.470 -20.614 1.00 1.00 MEMB H +ATOM 21867 C15 POPC 112 -29.772 26.015 -21.284 1.00 1.00 MEMB C +ATOM 21868 H15A POPC 112 -30.507 26.808 -21.141 1.00 1.00 MEMB H +ATOM 21869 H15B POPC 112 -30.177 25.152 -20.757 1.00 1.00 MEMB H +ATOM 21870 H15C POPC 112 -29.707 25.752 -22.339 1.00 1.00 MEMB H +ATOM 21871 C11 POPC 112 -29.376 27.352 -18.462 1.00 1.00 MEMB C +ATOM 21872 H11A POPC 112 -29.360 28.381 -18.885 1.00 1.00 MEMB H +ATOM 21873 H11B POPC 112 -29.003 27.438 -17.414 1.00 1.00 MEMB H +ATOM 21874 P POPC 112 -31.539 26.358 -17.273 1.00 1.00 MEMB P +ATOM 21875 O13 POPC 112 -32.902 26.898 -17.335 1.00 1.00 MEMB O +ATOM 21876 O14 POPC 112 -30.755 26.572 -16.040 1.00 1.00 MEMB O +ATOM 21877 O12 POPC 112 -30.698 26.848 -18.536 1.00 1.00 MEMB O +ATOM 21878 O11 POPC 112 -31.596 24.811 -17.531 1.00 1.00 MEMB O +ATOM 21879 C1 POPC 112 -32.429 24.281 -18.557 1.00 1.00 MEMB C +ATOM 21880 HA POPC 112 -31.820 24.248 -19.482 1.00 1.00 MEMB H +ATOM 21881 HB POPC 112 -33.346 24.879 -18.768 1.00 1.00 MEMB H +ATOM 21882 C2 POPC 112 -32.869 22.828 -18.244 1.00 1.00 MEMB C +ATOM 21883 HS POPC 112 -33.690 22.527 -18.958 1.00 1.00 MEMB H +ATOM 21884 O21 POPC 112 -33.169 22.497 -16.887 1.00 1.00 MEMB O +ATOM 21885 C21 POPC 112 -34.315 23.005 -16.623 1.00 1.00 MEMB C +ATOM 21886 O22 POPC 112 -35.035 23.518 -17.440 1.00 1.00 MEMB O +ATOM 21887 C22 POPC 112 -34.589 23.000 -15.141 1.00 1.00 MEMB C +ATOM 21888 H2R POPC 112 -35.625 22.725 -14.960 1.00 1.00 MEMB H +ATOM 21889 H2S POPC 112 -34.531 24.051 -14.807 1.00 1.00 MEMB H +ATOM 21890 C3 POPC 112 -31.773 21.929 -18.563 1.00 1.00 MEMB C +ATOM 21891 HX POPC 112 -31.540 22.165 -19.626 1.00 1.00 MEMB H +ATOM 21892 HY POPC 112 -32.256 20.919 -18.461 1.00 1.00 MEMB H +ATOM 21893 O31 POPC 112 -30.663 22.097 -17.653 1.00 1.00 MEMB O +ATOM 21894 C31 POPC 112 -29.624 22.736 -18.144 1.00 1.00 MEMB C +ATOM 21895 O32 POPC 112 -29.472 23.173 -19.274 1.00 1.00 MEMB O +ATOM 21896 C32 POPC 112 -28.530 22.835 -17.073 1.00 1.00 MEMB C +ATOM 21897 H2X POPC 112 -27.533 22.869 -17.543 1.00 1.00 MEMB H +ATOM 21898 H2Y POPC 112 -28.484 21.949 -16.433 1.00 1.00 MEMB H +ATOM 21899 C23 POPC 112 -33.648 22.084 -14.375 1.00 1.00 MEMB C +ATOM 21900 H3R POPC 112 -33.410 21.143 -14.929 1.00 1.00 MEMB H +ATOM 21901 H3S POPC 112 -34.139 21.787 -13.422 1.00 1.00 MEMB H +ATOM 21902 C24 POPC 112 -32.357 22.844 -14.103 1.00 1.00 MEMB C +ATOM 21903 H4R POPC 112 -32.573 23.822 -13.617 1.00 1.00 MEMB H +ATOM 21904 H4S POPC 112 -31.832 23.066 -15.059 1.00 1.00 MEMB H +ATOM 21905 C25 POPC 112 -31.462 21.984 -13.255 1.00 1.00 MEMB C +ATOM 21906 H5R POPC 112 -30.399 22.253 -13.414 1.00 1.00 MEMB H +ATOM 21907 H5S POPC 112 -31.596 20.918 -13.560 1.00 1.00 MEMB H +ATOM 21908 C26 POPC 112 -31.804 22.161 -11.795 1.00 1.00 MEMB C +ATOM 21909 H6R POPC 112 -32.875 21.933 -11.583 1.00 1.00 MEMB H +ATOM 21910 H6S POPC 112 -31.595 23.201 -11.457 1.00 1.00 MEMB H +ATOM 21911 C27 POPC 112 -30.959 21.241 -10.983 1.00 1.00 MEMB C +ATOM 21912 H7R POPC 112 -29.878 21.433 -11.102 1.00 1.00 MEMB H +ATOM 21913 H7S POPC 112 -31.126 20.199 -11.342 1.00 1.00 MEMB H +ATOM 21914 C28 POPC 112 -31.327 21.393 -9.521 1.00 1.00 MEMB C +ATOM 21915 H8R POPC 112 -30.522 20.743 -9.130 1.00 1.00 MEMB H +ATOM 21916 H8S POPC 112 -32.352 20.987 -9.351 1.00 1.00 MEMB H +ATOM 21917 C29 POPC 112 -31.176 22.654 -8.761 1.00 1.00 MEMB C +ATOM 21918 H91 POPC 112 -30.138 22.994 -8.739 1.00 1.00 MEMB H +ATOM 21919 C210 POPC 112 -32.077 23.172 -7.910 1.00 1.00 MEMB C +ATOM 21920 H101 POPC 112 -31.797 24.066 -7.340 1.00 1.00 MEMB H +ATOM 21921 C211 POPC 112 -33.424 22.593 -7.542 1.00 1.00 MEMB C +ATOM 21922 H11R POPC 112 -33.898 22.023 -8.374 1.00 1.00 MEMB H +ATOM 21923 H11S POPC 112 -34.147 23.381 -7.234 1.00 1.00 MEMB H +ATOM 21924 C212 POPC 112 -33.215 21.661 -6.342 1.00 1.00 MEMB C +ATOM 21925 H12R POPC 112 -32.574 20.813 -6.636 1.00 1.00 MEMB H +ATOM 21926 H12S POPC 112 -34.185 21.230 -6.023 1.00 1.00 MEMB H +ATOM 21927 C213 POPC 112 -32.589 22.351 -5.134 1.00 1.00 MEMB C +ATOM 21928 H13R POPC 112 -33.237 23.185 -4.792 1.00 1.00 MEMB H +ATOM 21929 H13S POPC 112 -31.582 22.777 -5.365 1.00 1.00 MEMB H +ATOM 21930 C214 POPC 112 -32.367 21.402 -3.979 1.00 1.00 MEMB C +ATOM 21931 H14R POPC 112 -31.814 20.523 -4.382 1.00 1.00 MEMB H +ATOM 21932 H14S POPC 112 -33.318 20.967 -3.602 1.00 1.00 MEMB H +ATOM 21933 C215 POPC 112 -31.541 22.215 -2.953 1.00 1.00 MEMB C +ATOM 21934 H15R POPC 112 -32.029 23.146 -2.626 1.00 1.00 MEMB H +ATOM 21935 H15S POPC 112 -30.517 22.358 -3.365 1.00 1.00 MEMB H +ATOM 21936 C216 POPC 112 -31.265 21.521 -1.683 1.00 1.00 MEMB C +ATOM 21937 H16R POPC 112 -31.222 20.594 -2.221 1.00 1.00 MEMB H +ATOM 21938 H16S POPC 112 -32.157 21.369 -1.051 1.00 1.00 MEMB H +ATOM 21939 C217 POPC 112 -29.856 21.613 -1.008 1.00 1.00 MEMB C +ATOM 21940 H17R POPC 112 -29.122 22.182 -1.585 1.00 1.00 MEMB H +ATOM 21941 H17S POPC 112 -29.342 20.624 -0.864 1.00 1.00 MEMB H +ATOM 21942 C218 POPC 112 -30.024 21.982 0.401 1.00 1.00 MEMB C +ATOM 21943 H18R POPC 112 -29.131 21.948 1.053 1.00 1.00 MEMB H +ATOM 21944 H18S POPC 112 -30.666 21.131 0.738 1.00 1.00 MEMB H +ATOM 21945 H18T POPC 112 -30.588 22.932 0.460 1.00 1.00 MEMB H +ATOM 21946 C33 POPC 112 -28.816 23.883 -16.017 1.00 1.00 MEMB C +ATOM 21947 H3X POPC 112 -29.920 23.969 -15.864 1.00 1.00 MEMB H +ATOM 21948 H3Y POPC 112 -28.443 24.857 -16.383 1.00 1.00 MEMB H +ATOM 21949 C34 POPC 112 -28.148 23.436 -14.713 1.00 1.00 MEMB C +ATOM 21950 H4X POPC 112 -27.061 23.300 -14.898 1.00 1.00 MEMB H +ATOM 21951 H4Y POPC 112 -28.552 22.434 -14.432 1.00 1.00 MEMB H +ATOM 21952 C35 POPC 112 -28.381 24.417 -13.576 1.00 1.00 MEMB C +ATOM 21953 H5X POPC 112 -29.463 24.687 -13.570 1.00 1.00 MEMB H +ATOM 21954 H5Y POPC 112 -27.809 25.344 -13.794 1.00 1.00 MEMB H +ATOM 21955 C36 POPC 112 -27.995 23.858 -12.198 1.00 1.00 MEMB C +ATOM 21956 H6X POPC 112 -26.945 23.495 -12.213 1.00 1.00 MEMB H +ATOM 21957 H6Y POPC 112 -28.664 22.997 -11.989 1.00 1.00 MEMB H +ATOM 21958 C37 POPC 112 -28.134 24.907 -11.090 1.00 1.00 MEMB C +ATOM 21959 H7X POPC 112 -29.193 25.248 -11.086 1.00 1.00 MEMB H +ATOM 21960 H7Y POPC 112 -27.490 25.778 -11.344 1.00 1.00 MEMB H +ATOM 21961 C38 POPC 112 -27.733 24.434 -9.685 1.00 1.00 MEMB C +ATOM 21962 H8X POPC 112 -26.675 24.092 -9.698 1.00 1.00 MEMB H +ATOM 21963 H8Y POPC 112 -28.362 23.568 -9.397 1.00 1.00 MEMB H +ATOM 21964 C39 POPC 112 -27.879 25.562 -8.646 1.00 1.00 MEMB C +ATOM 21965 H9X POPC 112 -28.854 26.071 -8.808 1.00 1.00 MEMB H +ATOM 21966 H9Y POPC 112 -27.075 26.307 -8.852 1.00 1.00 MEMB H +ATOM 21967 C310 POPC 112 -27.768 25.060 -7.194 1.00 1.00 MEMB C +ATOM 21968 H10X POPC 112 -26.682 24.978 -6.960 1.00 1.00 MEMB H +ATOM 21969 H10Y POPC 112 -28.205 24.040 -7.115 1.00 1.00 MEMB H +ATOM 21970 C311 POPC 112 -28.426 25.930 -6.098 1.00 1.00 MEMB C +ATOM 21971 H11X POPC 112 -28.099 26.988 -6.178 1.00 1.00 MEMB H +ATOM 21972 H11Y POPC 112 -28.044 25.533 -5.130 1.00 1.00 MEMB H +ATOM 21973 C312 POPC 112 -29.960 25.825 -6.025 1.00 1.00 MEMB C +ATOM 21974 H12X POPC 112 -30.230 24.748 -6.088 1.00 1.00 MEMB H +ATOM 21975 H12Y POPC 112 -30.432 26.348 -6.887 1.00 1.00 MEMB H +ATOM 21976 C313 POPC 112 -30.596 26.378 -4.735 1.00 1.00 MEMB C +ATOM 21977 H13X POPC 112 -31.688 26.155 -4.805 1.00 1.00 MEMB H +ATOM 21978 H13Y POPC 112 -30.478 27.482 -4.688 1.00 1.00 MEMB H +ATOM 21979 C314 POPC 112 -30.096 25.760 -3.417 1.00 1.00 MEMB C +ATOM 21980 H14X POPC 112 -28.992 25.813 -3.309 1.00 1.00 MEMB H +ATOM 21981 H14Y POPC 112 -30.382 24.686 -3.412 1.00 1.00 MEMB H +ATOM 21982 C315 POPC 112 -30.750 26.435 -2.206 1.00 1.00 MEMB C +ATOM 21983 H15X POPC 112 -31.806 26.649 -2.485 1.00 1.00 MEMB H +ATOM 21984 H15Y POPC 112 -30.255 27.410 -1.990 1.00 1.00 MEMB H +ATOM 21985 C316 POPC 112 -30.762 25.557 -0.955 1.00 1.00 MEMB C +ATOM 21986 H16X POPC 112 -30.962 26.173 -0.053 1.00 1.00 MEMB H +ATOM 21987 H16Y POPC 112 -29.791 25.032 -0.827 1.00 1.00 MEMB H +ATOM 21988 H16Z POPC 112 -31.562 24.790 -1.045 1.00 1.00 MEMB H +ATOM 21989 N POPC 113 -32.635 -21.974 -20.734 1.00 1.00 MEMB N +ATOM 21990 C12 POPC 113 -31.631 -21.111 -20.017 1.00 1.00 MEMB C +ATOM 21991 H12A POPC 113 -31.678 -20.112 -20.439 1.00 1.00 MEMB H +ATOM 21992 H12B POPC 113 -30.657 -21.550 -20.219 1.00 1.00 MEMB H +ATOM 21993 C13 POPC 113 -33.976 -21.739 -20.160 1.00 1.00 MEMB C +ATOM 21994 H13A POPC 113 -34.040 -22.041 -19.127 1.00 1.00 MEMB H +ATOM 21995 H13B POPC 113 -34.282 -20.690 -20.222 1.00 1.00 MEMB H +ATOM 21996 H13C POPC 113 -34.777 -22.204 -20.745 1.00 1.00 MEMB H +ATOM 21997 C14 POPC 113 -32.685 -21.631 -22.190 1.00 1.00 MEMB C +ATOM 21998 H14A POPC 113 -32.865 -20.572 -22.343 1.00 1.00 MEMB H +ATOM 21999 H14B POPC 113 -31.765 -21.878 -22.708 1.00 1.00 MEMB H +ATOM 22000 H14C POPC 113 -33.523 -22.151 -22.646 1.00 1.00 MEMB H +ATOM 22001 C15 POPC 113 -32.244 -23.411 -20.570 1.00 1.00 MEMB C +ATOM 22002 H15A POPC 113 -32.185 -23.625 -19.504 1.00 1.00 MEMB H +ATOM 22003 H15B POPC 113 -31.240 -23.558 -20.957 1.00 1.00 MEMB H +ATOM 22004 H15C POPC 113 -32.918 -24.094 -21.065 1.00 1.00 MEMB H +ATOM 22005 C11 POPC 113 -31.711 -20.995 -18.478 1.00 1.00 MEMB C +ATOM 22006 H11A POPC 113 -32.678 -20.542 -18.165 1.00 1.00 MEMB H +ATOM 22007 H11B POPC 113 -30.920 -20.270 -18.151 1.00 1.00 MEMB H +ATOM 22008 P POPC 113 -30.091 -22.706 -17.384 1.00 1.00 MEMB P +ATOM 22009 O13 POPC 113 -29.833 -21.974 -16.125 1.00 1.00 MEMB O +ATOM 22010 O14 POPC 113 -29.224 -22.496 -18.566 1.00 1.00 MEMB O +ATOM 22011 O12 POPC 113 -31.560 -22.282 -17.873 1.00 1.00 MEMB O +ATOM 22012 O11 POPC 113 -30.261 -24.250 -17.100 1.00 1.00 MEMB O +ATOM 22013 C1 POPC 113 -31.527 -24.910 -17.101 1.00 1.00 MEMB C +ATOM 22014 HA POPC 113 -31.348 -26.007 -17.155 1.00 1.00 MEMB H +ATOM 22015 HB POPC 113 -32.116 -24.642 -17.999 1.00 1.00 MEMB H +ATOM 22016 C2 POPC 113 -32.357 -24.632 -15.821 1.00 1.00 MEMB C +ATOM 22017 HS POPC 113 -32.518 -23.533 -15.723 1.00 1.00 MEMB H +ATOM 22018 O21 POPC 113 -31.662 -25.177 -14.702 1.00 1.00 MEMB O +ATOM 22019 C21 POPC 113 -31.248 -24.347 -13.771 1.00 1.00 MEMB C +ATOM 22020 O22 POPC 113 -31.515 -23.171 -13.648 1.00 1.00 MEMB O +ATOM 22021 C22 POPC 113 -30.603 -25.217 -12.729 1.00 1.00 MEMB C +ATOM 22022 H2R POPC 113 -29.966 -25.995 -13.202 1.00 1.00 MEMB H +ATOM 22023 H2S POPC 113 -31.485 -25.633 -12.213 1.00 1.00 MEMB H +ATOM 22024 C3 POPC 113 -33.733 -25.326 -15.868 1.00 1.00 MEMB C +ATOM 22025 HX POPC 113 -33.561 -26.432 -15.916 1.00 1.00 MEMB H +ATOM 22026 HY POPC 113 -34.303 -25.017 -16.766 1.00 1.00 MEMB H +ATOM 22027 O31 POPC 113 -34.460 -24.902 -14.713 1.00 1.00 MEMB O +ATOM 22028 C31 POPC 113 -34.605 -25.806 -13.761 1.00 1.00 MEMB C +ATOM 22029 O32 POPC 113 -34.571 -27.012 -13.877 1.00 1.00 MEMB O +ATOM 22030 C32 POPC 113 -35.002 -25.085 -12.502 1.00 1.00 MEMB C +ATOM 22031 H2X POPC 113 -35.968 -25.597 -12.368 1.00 1.00 MEMB H +ATOM 22032 H2Y POPC 113 -35.151 -24.008 -12.703 1.00 1.00 MEMB H +ATOM 22033 C23 POPC 113 -29.896 -24.515 -11.589 1.00 1.00 MEMB C +ATOM 22034 H3R POPC 113 -30.629 -23.873 -11.047 1.00 1.00 MEMB H +ATOM 22035 H3S POPC 113 -29.058 -23.884 -11.954 1.00 1.00 MEMB H +ATOM 22036 C24 POPC 113 -29.405 -25.562 -10.620 1.00 1.00 MEMB C +ATOM 22037 H4R POPC 113 -28.616 -26.193 -11.101 1.00 1.00 MEMB H +ATOM 22038 H4S POPC 113 -30.184 -26.240 -10.252 1.00 1.00 MEMB H +ATOM 22039 C25 POPC 113 -28.856 -24.900 -9.398 1.00 1.00 MEMB C +ATOM 22040 H5R POPC 113 -28.062 -24.236 -9.820 1.00 1.00 MEMB H +ATOM 22041 H5S POPC 113 -28.504 -25.707 -8.712 1.00 1.00 MEMB H +ATOM 22042 C26 POPC 113 -29.550 -23.827 -8.636 1.00 1.00 MEMB C +ATOM 22043 H6R POPC 113 -29.433 -24.054 -7.548 1.00 1.00 MEMB H +ATOM 22044 H6S POPC 113 -30.620 -23.856 -8.879 1.00 1.00 MEMB H +ATOM 22045 C27 POPC 113 -28.856 -22.475 -8.909 1.00 1.00 MEMB C +ATOM 22046 H7R POPC 113 -28.741 -22.275 -10.002 1.00 1.00 MEMB H +ATOM 22047 H7S POPC 113 -27.816 -22.454 -8.501 1.00 1.00 MEMB H +ATOM 22048 C28 POPC 113 -29.681 -21.437 -8.205 1.00 1.00 MEMB C +ATOM 22049 H8R POPC 113 -29.116 -20.497 -8.050 1.00 1.00 MEMB H +ATOM 22050 H8S POPC 113 -29.899 -21.901 -7.212 1.00 1.00 MEMB H +ATOM 22051 C29 POPC 113 -30.929 -21.231 -9.012 1.00 1.00 MEMB C +ATOM 22052 H91 POPC 113 -30.897 -21.550 -10.073 1.00 1.00 MEMB H +ATOM 22053 C210 POPC 113 -32.073 -20.801 -8.474 1.00 1.00 MEMB C +ATOM 22054 H101 POPC 113 -32.946 -20.694 -9.135 1.00 1.00 MEMB H +ATOM 22055 C211 POPC 113 -32.267 -20.466 -7.009 1.00 1.00 MEMB C +ATOM 22056 H11R POPC 113 -32.223 -19.362 -6.893 1.00 1.00 MEMB H +ATOM 22057 H11S POPC 113 -31.462 -20.883 -6.365 1.00 1.00 MEMB H +ATOM 22058 C212 POPC 113 -33.611 -21.051 -6.503 1.00 1.00 MEMB C +ATOM 22059 H12R POPC 113 -33.605 -22.144 -6.691 1.00 1.00 MEMB H +ATOM 22060 H12S POPC 113 -34.431 -20.581 -7.089 1.00 1.00 MEMB H +ATOM 22061 C213 POPC 113 -33.952 -20.965 -4.994 1.00 1.00 MEMB C +ATOM 22062 H13R POPC 113 -33.258 -21.614 -4.412 1.00 1.00 MEMB H +ATOM 22063 H13S POPC 113 -35.014 -21.229 -4.834 1.00 1.00 MEMB H +ATOM 22064 C214 POPC 113 -33.804 -19.587 -4.429 1.00 1.00 MEMB C +ATOM 22065 H14R POPC 113 -33.864 -18.991 -5.371 1.00 1.00 MEMB H +ATOM 22066 H14S POPC 113 -32.744 -19.587 -4.083 1.00 1.00 MEMB H +ATOM 22067 C215 POPC 113 -34.831 -18.991 -3.388 1.00 1.00 MEMB C +ATOM 22068 H15R POPC 113 -35.836 -19.403 -3.573 1.00 1.00 MEMB H +ATOM 22069 H15S POPC 113 -35.007 -17.919 -3.632 1.00 1.00 MEMB H +ATOM 22070 C216 POPC 113 -34.466 -19.010 -1.856 1.00 1.00 MEMB C +ATOM 22071 H16R POPC 113 -35.219 -18.437 -1.281 1.00 1.00 MEMB H +ATOM 22072 H16S POPC 113 -33.553 -18.540 -1.450 1.00 1.00 MEMB H +ATOM 22073 C217 POPC 113 -34.146 -20.391 -1.400 1.00 1.00 MEMB C +ATOM 22074 H17R POPC 113 -33.732 -20.379 -0.366 1.00 1.00 MEMB H +ATOM 22075 H17S POPC 113 -33.329 -20.773 -2.064 1.00 1.00 MEMB H +ATOM 22076 C218 POPC 113 -35.456 -21.131 -1.503 1.00 1.00 MEMB C +ATOM 22077 H18R POPC 113 -36.230 -20.580 -0.948 1.00 1.00 MEMB H +ATOM 22078 H18S POPC 113 -35.449 -22.100 -1.010 1.00 1.00 MEMB H +ATOM 22079 H18T POPC 113 -35.730 -21.279 -2.570 1.00 1.00 MEMB H +ATOM 22080 C33 POPC 113 -34.412 -25.472 -11.131 1.00 1.00 MEMB C +ATOM 22081 H3X POPC 113 -33.396 -25.857 -11.269 1.00 1.00 MEMB H +ATOM 22082 H3Y POPC 113 -35.069 -26.299 -10.741 1.00 1.00 MEMB H +ATOM 22083 C34 POPC 113 -34.427 -24.334 -10.095 1.00 1.00 MEMB C +ATOM 22084 H4X POPC 113 -35.372 -24.005 -9.739 1.00 1.00 MEMB H +ATOM 22085 H4Y POPC 113 -33.953 -23.402 -10.442 1.00 1.00 MEMB H +ATOM 22086 C35 POPC 113 -34.351 -24.755 -8.659 1.00 1.00 MEMB C +ATOM 22087 H5X POPC 113 -35.199 -25.433 -8.366 1.00 1.00 MEMB H +ATOM 22088 H5Y POPC 113 -34.429 -23.842 -8.010 1.00 1.00 MEMB H +ATOM 22089 C36 POPC 113 -33.030 -25.392 -8.591 1.00 1.00 MEMB C +ATOM 22090 H6X POPC 113 -32.373 -24.852 -9.310 1.00 1.00 MEMB H +ATOM 22091 H6Y POPC 113 -33.141 -26.451 -8.910 1.00 1.00 MEMB H +ATOM 22092 C37 POPC 113 -32.523 -25.194 -7.213 1.00 1.00 MEMB C +ATOM 22093 H7X POPC 113 -32.667 -24.133 -6.887 1.00 1.00 MEMB H +ATOM 22094 H7Y POPC 113 -31.436 -25.411 -7.194 1.00 1.00 MEMB H +ATOM 22095 C38 POPC 113 -33.281 -26.118 -6.304 1.00 1.00 MEMB C +ATOM 22096 H8X POPC 113 -33.206 -27.178 -6.624 1.00 1.00 MEMB H +ATOM 22097 H8Y POPC 113 -34.355 -25.828 -6.189 1.00 1.00 MEMB H +ATOM 22098 C39 POPC 113 -32.620 -26.008 -5.004 1.00 1.00 MEMB C +ATOM 22099 H9X POPC 113 -31.503 -25.942 -5.053 1.00 1.00 MEMB H +ATOM 22100 H9Y POPC 113 -32.899 -26.898 -4.391 1.00 1.00 MEMB H +ATOM 22101 C310 POPC 113 -33.090 -24.796 -4.302 1.00 1.00 MEMB C +ATOM 22102 H10X POPC 113 -34.213 -24.847 -4.186 1.00 1.00 MEMB H +ATOM 22103 H10Y POPC 113 -32.883 -23.769 -4.668 1.00 1.00 MEMB H +ATOM 22104 C311 POPC 113 -32.220 -25.076 -3.107 1.00 1.00 MEMB C +ATOM 22105 H11X POPC 113 -32.027 -26.080 -2.698 1.00 1.00 MEMB H +ATOM 22106 H11Y POPC 113 -33.180 -25.265 -2.606 1.00 1.00 MEMB H +ATOM 22107 C312 POPC 113 -31.096 -23.944 -2.884 1.00 1.00 MEMB C +ATOM 22108 H12X POPC 113 -31.417 -22.943 -3.233 1.00 1.00 MEMB H +ATOM 22109 H12Y POPC 113 -30.203 -24.292 -3.431 1.00 1.00 MEMB H +ATOM 22110 C313 POPC 113 -30.489 -23.509 -1.512 1.00 1.00 MEMB C +ATOM 22111 H13X POPC 113 -31.276 -22.996 -0.911 1.00 1.00 MEMB H +ATOM 22112 H13Y POPC 113 -29.674 -22.783 -1.439 1.00 1.00 MEMB H +ATOM 22113 C314 POPC 113 -29.934 -24.764 -0.929 1.00 1.00 MEMB C +ATOM 22114 H14X POPC 113 -30.144 -25.583 -1.630 1.00 1.00 MEMB H +ATOM 22115 H14Y POPC 113 -30.949 -25.040 -0.551 1.00 1.00 MEMB H +ATOM 22116 C315 POPC 113 -28.545 -24.820 0.036 1.00 1.00 MEMB C +ATOM 22117 H15X POPC 113 -27.768 -24.385 -0.564 1.00 1.00 MEMB H +ATOM 22118 H15Y POPC 113 -28.263 -25.835 0.287 1.00 1.00 MEMB H +ATOM 22119 C316 POPC 113 -28.135 -24.566 1.579 1.00 1.00 MEMB C +ATOM 22120 H16X POPC 113 -28.899 -24.783 2.319 1.00 1.00 MEMB H +ATOM 22121 H16Y POPC 113 -28.051 -23.507 1.848 1.00 1.00 MEMB H +ATOM 22122 H16Z POPC 113 -28.089 -25.376 2.357 1.00 1.00 MEMB H +ATOM 22123 N POPC 114 31.050 -25.931 -20.492 1.00 1.00 MEMB N +ATOM 22124 C12 POPC 114 31.368 -27.412 -20.704 1.00 1.00 MEMB C +ATOM 22125 H12A POPC 114 32.342 -27.512 -21.165 1.00 1.00 MEMB H +ATOM 22126 H12B POPC 114 30.644 -27.792 -21.417 1.00 1.00 MEMB H +ATOM 22127 C13 POPC 114 31.379 -25.247 -21.776 1.00 1.00 MEMB C +ATOM 22128 H13A POPC 114 32.425 -25.408 -22.014 1.00 1.00 MEMB H +ATOM 22129 H13B POPC 114 30.787 -25.654 -22.590 1.00 1.00 MEMB H +ATOM 22130 H13C POPC 114 31.226 -24.172 -21.746 1.00 1.00 MEMB H +ATOM 22131 C14 POPC 114 29.597 -25.774 -20.206 1.00 1.00 MEMB C +ATOM 22132 H14A POPC 114 29.012 -26.041 -21.081 1.00 1.00 MEMB H +ATOM 22133 H14B POPC 114 29.316 -26.484 -19.421 1.00 1.00 MEMB H +ATOM 22134 H14C POPC 114 29.364 -24.777 -19.879 1.00 1.00 MEMB H +ATOM 22135 C15 POPC 114 31.876 -25.332 -19.401 1.00 1.00 MEMB C +ATOM 22136 H15A POPC 114 31.756 -25.913 -18.483 1.00 1.00 MEMB H +ATOM 22137 H15B POPC 114 31.609 -24.302 -19.207 1.00 1.00 MEMB H +ATOM 22138 H15C POPC 114 32.921 -25.368 -19.669 1.00 1.00 MEMB H +ATOM 22139 C11 POPC 114 31.343 -28.377 -19.502 1.00 1.00 MEMB C +ATOM 22140 H11A POPC 114 32.180 -28.117 -18.811 1.00 1.00 MEMB H +ATOM 22141 H11B POPC 114 31.533 -29.416 -19.865 1.00 1.00 MEMB H +ATOM 22142 P POPC 114 29.997 -28.604 -17.303 1.00 1.00 MEMB P +ATOM 22143 O13 POPC 114 30.580 -29.935 -17.005 1.00 1.00 MEMB O +ATOM 22144 O14 POPC 114 28.616 -28.331 -16.874 1.00 1.00 MEMB O +ATOM 22145 O12 POPC 114 30.072 -28.329 -18.872 1.00 1.00 MEMB O +ATOM 22146 O11 POPC 114 30.956 -27.468 -16.710 1.00 1.00 MEMB O +ATOM 22147 C1 POPC 114 30.402 -26.352 -16.009 1.00 1.00 MEMB C +ATOM 22148 HA POPC 114 29.716 -26.657 -15.183 1.00 1.00 MEMB H +ATOM 22149 HB POPC 114 29.823 -25.733 -16.730 1.00 1.00 MEMB H +ATOM 22150 C2 POPC 114 31.476 -25.407 -15.383 1.00 1.00 MEMB C +ATOM 22151 HS POPC 114 32.313 -25.304 -16.111 1.00 1.00 MEMB H +ATOM 22152 O21 POPC 114 31.954 -25.855 -14.105 1.00 1.00 MEMB O +ATOM 22153 C21 POPC 114 32.673 -26.951 -14.030 1.00 1.00 MEMB C +ATOM 22154 O22 POPC 114 33.387 -27.420 -14.898 1.00 1.00 MEMB O +ATOM 22155 C22 POPC 114 32.465 -27.537 -12.619 1.00 1.00 MEMB C +ATOM 22156 H2R POPC 114 31.787 -26.868 -12.048 1.00 1.00 MEMB H +ATOM 22157 H2S POPC 114 33.434 -27.600 -12.089 1.00 1.00 MEMB H +ATOM 22158 C3 POPC 114 30.820 -24.017 -15.134 1.00 1.00 MEMB C +ATOM 22159 HX POPC 114 30.333 -23.680 -16.072 1.00 1.00 MEMB H +ATOM 22160 HY POPC 114 31.627 -23.287 -14.897 1.00 1.00 MEMB H +ATOM 22161 O31 POPC 114 29.803 -24.132 -14.106 1.00 1.00 MEMB O +ATOM 22162 C31 POPC 114 29.967 -23.355 -13.024 1.00 1.00 MEMB C +ATOM 22163 O32 POPC 114 30.725 -22.406 -12.961 1.00 1.00 MEMB O +ATOM 22164 C32 POPC 114 29.085 -23.855 -11.867 1.00 1.00 MEMB C +ATOM 22165 H2X POPC 114 29.473 -24.861 -11.607 1.00 1.00 MEMB H +ATOM 22166 H2Y POPC 114 28.044 -23.954 -12.231 1.00 1.00 MEMB H +ATOM 22167 C23 POPC 114 31.823 -28.932 -12.741 1.00 1.00 MEMB C +ATOM 22168 H3R POPC 114 32.529 -29.581 -13.311 1.00 1.00 MEMB H +ATOM 22169 H3S POPC 114 30.897 -28.825 -13.355 1.00 1.00 MEMB H +ATOM 22170 C24 POPC 114 31.475 -29.612 -11.404 1.00 1.00 MEMB C +ATOM 22171 H4R POPC 114 32.295 -29.466 -10.667 1.00 1.00 MEMB H +ATOM 22172 H4S POPC 114 31.380 -30.708 -11.587 1.00 1.00 MEMB H +ATOM 22173 C25 POPC 114 30.155 -29.114 -10.791 1.00 1.00 MEMB C +ATOM 22174 H5R POPC 114 29.370 -29.064 -11.580 1.00 1.00 MEMB H +ATOM 22175 H5S POPC 114 30.336 -28.079 -10.429 1.00 1.00 MEMB H +ATOM 22176 C26 POPC 114 29.673 -29.988 -9.616 1.00 1.00 MEMB C +ATOM 22177 H6R POPC 114 30.480 -29.982 -8.852 1.00 1.00 MEMB H +ATOM 22178 H6S POPC 114 29.534 -31.037 -9.965 1.00 1.00 MEMB H +ATOM 22179 C27 POPC 114 28.339 -29.522 -8.997 1.00 1.00 MEMB C +ATOM 22180 H7R POPC 114 27.580 -29.537 -9.813 1.00 1.00 MEMB H +ATOM 22181 H7S POPC 114 28.433 -28.469 -8.646 1.00 1.00 MEMB H +ATOM 22182 C28 POPC 114 27.798 -30.405 -7.844 1.00 1.00 MEMB C +ATOM 22183 H8R POPC 114 27.951 -31.477 -8.110 1.00 1.00 MEMB H +ATOM 22184 H8S POPC 114 26.695 -30.266 -7.795 1.00 1.00 MEMB H +ATOM 22185 C29 POPC 114 28.446 -30.076 -6.517 1.00 1.00 MEMB C +ATOM 22186 H91 POPC 114 29.464 -30.479 -6.417 1.00 1.00 MEMB H +ATOM 22187 C210 POPC 114 27.945 -29.369 -5.478 1.00 1.00 MEMB C +ATOM 22188 H101 POPC 114 28.584 -29.229 -4.592 1.00 1.00 MEMB H +ATOM 22189 C211 POPC 114 26.596 -28.705 -5.337 1.00 1.00 MEMB C +ATOM 22190 H11R POPC 114 26.168 -28.949 -4.340 1.00 1.00 MEMB H +ATOM 22191 H11S POPC 114 25.885 -29.159 -6.040 1.00 1.00 MEMB H +ATOM 22192 C212 POPC 114 26.620 -27.159 -5.431 1.00 1.00 MEMB C +ATOM 22193 H12R POPC 114 25.597 -26.744 -5.277 1.00 1.00 MEMB H +ATOM 22194 H12S POPC 114 26.955 -26.817 -6.437 1.00 1.00 MEMB H +ATOM 22195 C213 POPC 114 27.560 -26.567 -4.370 1.00 1.00 MEMB C +ATOM 22196 H13R POPC 114 28.594 -26.741 -4.747 1.00 1.00 MEMB H +ATOM 22197 H13S POPC 114 27.433 -27.149 -3.430 1.00 1.00 MEMB H +ATOM 22198 C214 POPC 114 27.335 -25.065 -4.127 1.00 1.00 MEMB C +ATOM 22199 H14R POPC 114 26.344 -24.879 -3.658 1.00 1.00 MEMB H +ATOM 22200 H14S POPC 114 27.319 -24.584 -5.132 1.00 1.00 MEMB H +ATOM 22201 C215 POPC 114 28.441 -24.364 -3.315 1.00 1.00 MEMB C +ATOM 22202 H15R POPC 114 28.496 -23.314 -3.698 1.00 1.00 MEMB H +ATOM 22203 H15S POPC 114 29.422 -24.841 -3.508 1.00 1.00 MEMB H +ATOM 22204 C216 POPC 114 28.199 -24.300 -1.795 1.00 1.00 MEMB C +ATOM 22205 H16R POPC 114 27.874 -25.282 -1.403 1.00 1.00 MEMB H +ATOM 22206 H16S POPC 114 27.366 -23.580 -1.652 1.00 1.00 MEMB H +ATOM 22207 C217 POPC 114 29.407 -23.809 -0.969 1.00 1.00 MEMB C +ATOM 22208 H17R POPC 114 30.140 -24.600 -0.763 1.00 1.00 MEMB H +ATOM 22209 H17S POPC 114 29.007 -23.389 -0.009 1.00 1.00 MEMB H +ATOM 22210 C218 POPC 114 30.139 -22.712 -1.688 1.00 1.00 MEMB C +ATOM 22211 H18R POPC 114 30.786 -22.065 -1.051 1.00 1.00 MEMB H +ATOM 22212 H18S POPC 114 29.233 -22.206 -2.007 1.00 1.00 MEMB H +ATOM 22213 H18T POPC 114 30.600 -22.909 -2.672 1.00 1.00 MEMB H +ATOM 22214 C33 POPC 114 29.085 -22.957 -10.591 1.00 1.00 MEMB C +ATOM 22215 H3X POPC 114 28.648 -21.960 -10.823 1.00 1.00 MEMB H +ATOM 22216 H3Y POPC 114 30.131 -22.768 -10.259 1.00 1.00 MEMB H +ATOM 22217 C34 POPC 114 28.273 -23.565 -9.426 1.00 1.00 MEMB C +ATOM 22218 H4X POPC 114 27.226 -23.732 -9.763 1.00 1.00 MEMB H +ATOM 22219 H4Y POPC 114 28.233 -22.835 -8.583 1.00 1.00 MEMB H +ATOM 22220 C35 POPC 114 28.834 -24.893 -8.889 1.00 1.00 MEMB C +ATOM 22221 H5X POPC 114 28.638 -25.699 -9.632 1.00 1.00 MEMB H +ATOM 22222 H5Y POPC 114 28.284 -25.166 -7.959 1.00 1.00 MEMB H +ATOM 22223 C36 POPC 114 30.352 -24.830 -8.647 1.00 1.00 MEMB C +ATOM 22224 H6X POPC 114 30.605 -23.929 -8.045 1.00 1.00 MEMB H +ATOM 22225 H6Y POPC 114 30.856 -24.739 -9.637 1.00 1.00 MEMB H +ATOM 22226 C37 POPC 114 30.951 -26.064 -7.972 1.00 1.00 MEMB C +ATOM 22227 H7X POPC 114 30.685 -26.968 -8.561 1.00 1.00 MEMB H +ATOM 22228 H7Y POPC 114 30.496 -26.182 -6.965 1.00 1.00 MEMB H +ATOM 22229 C38 POPC 114 32.486 -25.974 -7.879 1.00 1.00 MEMB C +ATOM 22230 H8X POPC 114 32.801 -25.076 -7.304 1.00 1.00 MEMB H +ATOM 22231 H8Y POPC 114 32.891 -25.852 -8.910 1.00 1.00 MEMB H +ATOM 22232 C39 POPC 114 33.118 -27.238 -7.282 1.00 1.00 MEMB C +ATOM 22233 H9X POPC 114 34.199 -27.265 -7.537 1.00 1.00 MEMB H +ATOM 22234 H9Y POPC 114 32.634 -28.114 -7.772 1.00 1.00 MEMB H +ATOM 22235 C310 POPC 114 32.966 -27.340 -5.762 1.00 1.00 MEMB C +ATOM 22236 H10X POPC 114 31.890 -27.188 -5.530 1.00 1.00 MEMB H +ATOM 22237 H10Y POPC 114 33.508 -26.519 -5.244 1.00 1.00 MEMB H +ATOM 22238 C311 POPC 114 33.485 -28.676 -5.200 1.00 1.00 MEMB C +ATOM 22239 H11X POPC 114 34.571 -28.793 -5.383 1.00 1.00 MEMB H +ATOM 22240 H11Y POPC 114 32.943 -29.522 -5.682 1.00 1.00 MEMB H +ATOM 22241 C312 POPC 114 33.254 -28.784 -3.711 1.00 1.00 MEMB C +ATOM 22242 H12X POPC 114 33.650 -27.881 -3.183 1.00 1.00 MEMB H +ATOM 22243 H12Y POPC 114 33.747 -29.672 -3.257 1.00 1.00 MEMB H +ATOM 22244 C313 POPC 114 31.765 -28.903 -3.517 1.00 1.00 MEMB C +ATOM 22245 H13X POPC 114 31.296 -29.802 -3.959 1.00 1.00 MEMB H +ATOM 22246 H13Y POPC 114 31.246 -27.992 -3.897 1.00 1.00 MEMB H +ATOM 22247 C314 POPC 114 31.486 -28.893 -2.096 1.00 1.00 MEMB C +ATOM 22248 H14X POPC 114 32.352 -28.362 -1.607 1.00 1.00 MEMB H +ATOM 22249 H14Y POPC 114 31.483 -29.899 -1.613 1.00 1.00 MEMB H +ATOM 22250 C315 POPC 114 30.199 -28.118 -1.934 1.00 1.00 MEMB C +ATOM 22251 H15X POPC 114 29.258 -28.569 -2.315 1.00 1.00 MEMB H +ATOM 22252 H15Y POPC 114 30.198 -27.038 -2.212 1.00 1.00 MEMB H +ATOM 22253 C316 POPC 114 30.333 -28.072 -0.523 1.00 1.00 MEMB C +ATOM 22254 H16X POPC 114 29.593 -27.439 -0.004 1.00 1.00 MEMB H +ATOM 22255 H16Y POPC 114 31.284 -27.631 -0.378 1.00 1.00 MEMB H +ATOM 22256 H16Z POPC 114 30.624 -29.009 -0.000 1.00 1.00 MEMB H +ATOM 22257 N POPC 115 20.608 -33.974 -20.200 1.00 1.00 MEMB N +ATOM 22258 C12 POPC 115 20.513 -33.219 -18.874 1.00 1.00 MEMB C +ATOM 22259 H12A POPC 115 21.113 -33.746 -18.130 1.00 1.00 MEMB H +ATOM 22260 H12B POPC 115 19.483 -33.264 -18.544 1.00 1.00 MEMB H +ATOM 22261 C13 POPC 115 19.782 -33.315 -21.264 1.00 1.00 MEMB C +ATOM 22262 H13A POPC 115 20.178 -32.328 -21.468 1.00 1.00 MEMB H +ATOM 22263 H13B POPC 115 19.813 -33.892 -22.187 1.00 1.00 MEMB H +ATOM 22264 H13C POPC 115 18.743 -33.271 -20.966 1.00 1.00 MEMB H +ATOM 22265 C14 POPC 115 22.039 -34.005 -20.647 1.00 1.00 MEMB C +ATOM 22266 H14A POPC 115 22.400 -32.982 -20.772 1.00 1.00 MEMB H +ATOM 22267 H14B POPC 115 22.670 -34.426 -19.874 1.00 1.00 MEMB H +ATOM 22268 H14C POPC 115 22.160 -34.551 -21.573 1.00 1.00 MEMB H +ATOM 22269 C15 POPC 115 20.111 -35.373 -20.061 1.00 1.00 MEMB C +ATOM 22270 H15A POPC 115 19.057 -35.379 -19.808 1.00 1.00 MEMB H +ATOM 22271 H15B POPC 115 20.654 -35.931 -19.303 1.00 1.00 MEMB H +ATOM 22272 H15C POPC 115 20.203 -35.919 -21.001 1.00 1.00 MEMB H +ATOM 22273 C11 POPC 115 20.990 -31.735 -18.829 1.00 1.00 MEMB C +ATOM 22274 H11A POPC 115 20.656 -31.242 -17.884 1.00 1.00 MEMB H +ATOM 22275 H11B POPC 115 20.512 -31.167 -19.654 1.00 1.00 MEMB H +ATOM 22276 P POPC 115 23.410 -31.637 -17.768 1.00 1.00 MEMB P +ATOM 22277 O13 POPC 115 23.194 -30.448 -16.912 1.00 1.00 MEMB O +ATOM 22278 O14 POPC 115 24.745 -31.890 -18.358 1.00 1.00 MEMB O +ATOM 22279 O12 POPC 115 22.394 -31.623 -18.986 1.00 1.00 MEMB O +ATOM 22280 O11 POPC 115 22.924 -32.936 -17.007 1.00 1.00 MEMB O +ATOM 22281 C1 POPC 115 23.521 -34.203 -17.288 1.00 1.00 MEMB C +ATOM 22282 HA POPC 115 24.545 -34.133 -17.726 1.00 1.00 MEMB H +ATOM 22283 HB POPC 115 22.881 -34.719 -18.030 1.00 1.00 MEMB H +ATOM 22284 C2 POPC 115 23.653 -35.119 -16.028 1.00 1.00 MEMB C +ATOM 22285 HS POPC 115 23.745 -36.168 -16.397 1.00 1.00 MEMB H +ATOM 22286 O21 POPC 115 22.529 -35.010 -15.137 1.00 1.00 MEMB O +ATOM 22287 C21 POPC 115 21.405 -35.451 -15.659 1.00 1.00 MEMB C +ATOM 22288 O22 POPC 115 21.292 -36.009 -16.741 1.00 1.00 MEMB O +ATOM 22289 C22 POPC 115 20.251 -35.201 -14.691 1.00 1.00 MEMB C +ATOM 22290 H2R POPC 115 20.645 -35.083 -13.661 1.00 1.00 MEMB H +ATOM 22291 H2S POPC 115 19.582 -36.089 -14.696 1.00 1.00 MEMB H +ATOM 22292 C3 POPC 115 24.949 -34.838 -15.209 1.00 1.00 MEMB C +ATOM 22293 HX POPC 115 25.813 -35.106 -15.858 1.00 1.00 MEMB H +ATOM 22294 HY POPC 115 24.959 -35.543 -14.345 1.00 1.00 MEMB H +ATOM 22295 O31 POPC 115 25.114 -33.463 -14.807 1.00 1.00 MEMB O +ATOM 22296 C31 POPC 115 24.513 -33.098 -13.683 1.00 1.00 MEMB C +ATOM 22297 O32 POPC 115 23.871 -33.826 -12.947 1.00 1.00 MEMB O +ATOM 22298 C32 POPC 115 24.838 -31.631 -13.371 1.00 1.00 MEMB C +ATOM 22299 H2X POPC 115 24.142 -30.998 -13.963 1.00 1.00 MEMB H +ATOM 22300 H2Y POPC 115 25.867 -31.408 -13.719 1.00 1.00 MEMB H +ATOM 22301 C23 POPC 115 19.427 -33.978 -15.129 1.00 1.00 MEMB C +ATOM 22302 H3R POPC 115 18.821 -34.284 -16.012 1.00 1.00 MEMB H +ATOM 22303 H3S POPC 115 20.095 -33.140 -15.439 1.00 1.00 MEMB H +ATOM 22304 C24 POPC 115 18.484 -33.500 -14.017 1.00 1.00 MEMB C +ATOM 22305 H4R POPC 115 17.934 -34.390 -13.631 1.00 1.00 MEMB H +ATOM 22306 H4S POPC 115 17.738 -32.810 -14.473 1.00 1.00 MEMB H +ATOM 22307 C25 POPC 115 19.234 -32.778 -12.872 1.00 1.00 MEMB C +ATOM 22308 H5R POPC 115 19.708 -31.865 -13.288 1.00 1.00 MEMB H +ATOM 22309 H5S POPC 115 20.032 -33.439 -12.472 1.00 1.00 MEMB H +ATOM 22310 C26 POPC 115 18.349 -32.355 -11.694 1.00 1.00 MEMB C +ATOM 22311 H6R POPC 115 17.330 -32.552 -12.072 1.00 1.00 MEMB H +ATOM 22312 H6S POPC 115 18.389 -31.265 -11.485 1.00 1.00 MEMB H +ATOM 22313 C27 POPC 115 18.651 -33.127 -10.390 1.00 1.00 MEMB C +ATOM 22314 H7R POPC 115 18.689 -34.211 -10.638 1.00 1.00 MEMB H +ATOM 22315 H7S POPC 115 17.816 -32.990 -9.681 1.00 1.00 MEMB H +ATOM 22316 C28 POPC 115 19.954 -32.716 -9.662 1.00 1.00 MEMB C +ATOM 22317 H8R POPC 115 19.967 -31.613 -9.508 1.00 1.00 MEMB H +ATOM 22318 H8S POPC 115 20.801 -32.932 -10.351 1.00 1.00 MEMB H +ATOM 22319 C29 POPC 115 20.110 -33.474 -8.354 1.00 1.00 MEMB C +ATOM 22320 H91 POPC 115 19.740 -32.966 -7.448 1.00 1.00 MEMB H +ATOM 22321 C210 POPC 115 20.712 -34.673 -8.216 1.00 1.00 MEMB C +ATOM 22322 H101 POPC 115 20.756 -35.158 -7.227 1.00 1.00 MEMB H +ATOM 22323 C211 POPC 115 21.338 -35.467 -9.333 1.00 1.00 MEMB C +ATOM 22324 H11R POPC 115 20.830 -35.218 -10.294 1.00 1.00 MEMB H +ATOM 22325 H11S POPC 115 21.178 -36.558 -9.197 1.00 1.00 MEMB H +ATOM 22326 C212 POPC 115 22.845 -35.147 -9.514 1.00 1.00 MEMB C +ATOM 22327 H12R POPC 115 23.016 -34.053 -9.394 1.00 1.00 MEMB H +ATOM 22328 H12S POPC 115 23.102 -35.382 -10.570 1.00 1.00 MEMB H +ATOM 22329 C213 POPC 115 23.837 -35.868 -8.576 1.00 1.00 MEMB C +ATOM 22330 H13R POPC 115 24.822 -35.949 -9.093 1.00 1.00 MEMB H +ATOM 22331 H13S POPC 115 23.495 -36.905 -8.374 1.00 1.00 MEMB H +ATOM 22332 C214 POPC 115 24.035 -35.038 -7.295 1.00 1.00 MEMB C +ATOM 22333 H14R POPC 115 23.027 -34.730 -6.946 1.00 1.00 MEMB H +ATOM 22334 H14S POPC 115 24.600 -34.112 -7.540 1.00 1.00 MEMB H +ATOM 22335 C215 POPC 115 24.687 -35.716 -6.100 1.00 1.00 MEMB C +ATOM 22336 H15R POPC 115 25.059 -34.921 -5.407 1.00 1.00 MEMB H +ATOM 22337 H15S POPC 115 25.570 -36.331 -6.380 1.00 1.00 MEMB H +ATOM 22338 C216 POPC 115 23.652 -36.537 -5.328 1.00 1.00 MEMB C +ATOM 22339 H16R POPC 115 23.531 -37.484 -5.897 1.00 1.00 MEMB H +ATOM 22340 H16S POPC 115 22.670 -36.033 -5.249 1.00 1.00 MEMB H +ATOM 22341 C217 POPC 115 24.175 -36.706 -3.914 1.00 1.00 MEMB C +ATOM 22342 H17R POPC 115 24.390 -35.693 -3.522 1.00 1.00 MEMB H +ATOM 22343 H17S POPC 115 25.063 -37.296 -4.142 1.00 1.00 MEMB H +ATOM 22344 C218 POPC 115 23.401 -37.383 -2.811 1.00 1.00 MEMB C +ATOM 22345 H18R POPC 115 23.741 -37.284 -1.778 1.00 1.00 MEMB H +ATOM 22346 H18S POPC 115 23.480 -38.448 -2.790 1.00 1.00 MEMB H +ATOM 22347 H18T POPC 115 22.361 -37.065 -2.901 1.00 1.00 MEMB H +ATOM 22348 C33 POPC 115 24.696 -31.356 -11.849 1.00 1.00 MEMB C +ATOM 22349 H3X POPC 115 25.441 -31.956 -11.277 1.00 1.00 MEMB H +ATOM 22350 H3Y POPC 115 23.681 -31.686 -11.523 1.00 1.00 MEMB H +ATOM 22351 C34 POPC 115 24.833 -29.879 -11.454 1.00 1.00 MEMB C 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-3.858 1.00 1.00 MEMB H +ATOM 22602 H14S POPC 117 20.512 32.901 -4.325 1.00 1.00 MEMB H +ATOM 22603 C215 POPC 117 20.562 34.527 -2.691 1.00 1.00 MEMB C +ATOM 22604 H15R POPC 117 21.271 35.270 -2.438 1.00 1.00 MEMB H +ATOM 22605 H15S POPC 117 20.754 34.099 -1.730 1.00 1.00 MEMB H +ATOM 22606 C216 POPC 117 19.085 34.726 -2.371 1.00 1.00 MEMB C +ATOM 22607 H16R POPC 117 18.569 33.886 -2.849 1.00 1.00 MEMB H +ATOM 22608 H16S POPC 117 18.682 35.643 -2.816 1.00 1.00 MEMB H +ATOM 22609 C217 POPC 117 18.572 34.608 -0.912 1.00 1.00 MEMB C +ATOM 22610 H17R POPC 117 18.615 33.748 -0.212 1.00 1.00 MEMB H +ATOM 22611 H17S POPC 117 17.542 34.684 -1.174 1.00 1.00 MEMB H +ATOM 22612 C218 POPC 117 18.837 35.689 0.027 1.00 1.00 MEMB C +ATOM 22613 H18R POPC 117 19.835 35.439 0.338 1.00 1.00 MEMB H +ATOM 22614 H18S POPC 117 18.215 35.577 0.941 1.00 1.00 MEMB H +ATOM 22615 H18T POPC 117 18.707 36.616 -0.556 1.00 1.00 MEMB H +ATOM 22616 C33 POPC 117 18.610 36.039 -11.618 1.00 1.00 MEMB C +ATOM 22617 H3X POPC 117 19.651 36.318 -11.789 1.00 1.00 MEMB H +ATOM 22618 H3Y POPC 117 18.673 35.131 -10.952 1.00 1.00 MEMB H +ATOM 22619 C34 POPC 117 17.523 37.072 -11.222 1.00 1.00 MEMB C +ATOM 22620 H4X POPC 117 16.461 36.733 -11.054 1.00 1.00 MEMB H +ATOM 22621 H4Y POPC 117 17.366 37.791 -12.056 1.00 1.00 MEMB H +ATOM 22622 C35 POPC 117 18.005 37.645 -9.990 1.00 1.00 MEMB C +ATOM 22623 H5X POPC 117 17.426 38.577 -9.869 1.00 1.00 MEMB H +ATOM 22624 H5Y POPC 117 19.099 37.749 -10.178 1.00 1.00 MEMB H +ATOM 22625 C36 POPC 117 17.757 36.765 -8.799 1.00 1.00 MEMB C +ATOM 22626 H6X POPC 117 18.556 35.977 -8.752 1.00 1.00 MEMB H +ATOM 22627 H6Y POPC 117 16.723 36.355 -8.840 1.00 1.00 MEMB H +ATOM 22628 C37 POPC 117 17.774 37.624 -7.585 1.00 1.00 MEMB C +ATOM 22629 H7X POPC 117 17.293 37.300 -6.657 1.00 1.00 MEMB H +ATOM 22630 H7Y POPC 117 17.128 38.487 -7.829 1.00 1.00 MEMB H +ATOM 22631 C38 POPC 117 19.217 37.910 -7.287 1.00 1.00 MEMB C +ATOM 22632 H8X POPC 117 19.642 38.413 -8.182 1.00 1.00 MEMB H +ATOM 22633 H8Y POPC 117 19.824 36.990 -7.098 1.00 1.00 MEMB H +ATOM 22634 C39 POPC 117 19.195 38.779 -6.070 1.00 1.00 MEMB C +ATOM 22635 H9X POPC 117 19.078 38.144 -5.161 1.00 1.00 MEMB H +ATOM 22636 H9Y POPC 117 18.318 39.464 -6.146 1.00 1.00 MEMB H +ATOM 22637 C310 POPC 117 20.416 39.630 -5.969 1.00 1.00 MEMB C +ATOM 22638 H10X POPC 117 20.562 40.251 -6.881 1.00 1.00 MEMB H +ATOM 22639 H10Y POPC 117 21.303 38.969 -5.866 1.00 1.00 MEMB H +ATOM 22640 C311 POPC 117 20.235 40.517 -4.764 1.00 1.00 MEMB C +ATOM 22641 H11X POPC 117 20.165 39.897 -3.839 1.00 1.00 MEMB H +ATOM 22642 H11Y POPC 117 19.314 41.139 -4.834 1.00 1.00 MEMB H +ATOM 22643 C312 POPC 117 21.432 41.402 -4.641 1.00 1.00 MEMB C +ATOM 22644 H12X POPC 117 21.180 41.956 -3.730 1.00 1.00 MEMB H +ATOM 22645 H12Y POPC 117 21.456 42.181 -5.431 1.00 1.00 MEMB H +ATOM 22646 C313 POPC 117 22.731 40.558 -4.626 1.00 1.00 MEMB C +ATOM 22647 H13X POPC 117 23.622 41.202 -4.639 1.00 1.00 MEMB H +ATOM 22648 H13Y POPC 117 22.912 40.056 -5.581 1.00 1.00 MEMB H +ATOM 22649 C314 POPC 117 22.919 39.617 -3.409 1.00 1.00 MEMB C +ATOM 22650 H14X POPC 117 22.362 38.681 -3.549 1.00 1.00 MEMB H +ATOM 22651 H14Y POPC 117 22.452 40.088 -2.512 1.00 1.00 MEMB H +ATOM 22652 C315 POPC 117 24.437 39.437 -3.146 1.00 1.00 MEMB C +ATOM 22653 H15X POPC 117 24.811 40.439 -3.019 1.00 1.00 MEMB H +ATOM 22654 H15Y POPC 117 24.998 38.977 -3.971 1.00 1.00 MEMB H +ATOM 22655 C316 POPC 117 24.853 38.816 -1.858 1.00 1.00 MEMB C +ATOM 22656 H16X POPC 117 24.873 39.629 -1.117 1.00 1.00 MEMB H +ATOM 22657 H16Y POPC 117 25.869 38.456 -1.721 1.00 1.00 MEMB H +ATOM 22658 H16Z POPC 117 24.115 38.016 -1.723 1.00 1.00 MEMB H +ATOM 22659 N POPC 118 -16.457 39.038 -19.062 1.00 1.00 MEMB N +ATOM 22660 C12 POPC 118 -17.347 38.595 -20.238 1.00 1.00 MEMB C +ATOM 22661 H12A POPC 118 -16.981 37.657 -20.658 1.00 1.00 MEMB H +ATOM 22662 H12B POPC 118 -17.274 39.309 -21.047 1.00 1.00 MEMB H +ATOM 22663 C13 POPC 118 -15.062 39.009 -19.524 1.00 1.00 MEMB C +ATOM 22664 H13A POPC 118 -14.912 39.710 -20.339 1.00 1.00 MEMB H +ATOM 22665 H13B POPC 118 -14.410 39.281 -18.706 1.00 1.00 MEMB H +ATOM 22666 H13C POPC 118 -14.771 38.032 -19.886 1.00 1.00 MEMB H +ATOM 22667 C14 POPC 118 -16.800 40.391 -18.509 1.00 1.00 MEMB C +ATOM 22668 H14A POPC 118 -17.876 40.426 -18.293 1.00 1.00 MEMB H +ATOM 22669 H14B POPC 118 -16.316 40.720 -17.607 1.00 1.00 MEMB H +ATOM 22670 H14C POPC 118 -16.683 41.167 -19.270 1.00 1.00 MEMB H +ATOM 22671 C15 POPC 118 -16.639 38.082 -17.939 1.00 1.00 MEMB C +ATOM 22672 H15A POPC 118 -16.285 37.100 -18.197 1.00 1.00 MEMB H +ATOM 22673 H15B POPC 118 -17.722 37.965 -17.773 1.00 1.00 MEMB H +ATOM 22674 H15C POPC 118 -16.196 38.418 -17.015 1.00 1.00 MEMB H +ATOM 22675 C11 POPC 118 -18.842 38.290 -19.992 1.00 1.00 MEMB C +ATOM 22676 H11A POPC 118 -19.304 38.081 -20.986 1.00 1.00 MEMB H +ATOM 22677 H11B POPC 118 -19.348 39.173 -19.545 1.00 1.00 MEMB H +ATOM 22678 P POPC 118 -20.484 36.841 -18.653 1.00 1.00 MEMB P +ATOM 22679 O13 POPC 118 -20.461 35.639 -17.801 1.00 1.00 MEMB O +ATOM 22680 O14 POPC 118 -21.391 36.826 -19.819 1.00 1.00 MEMB O +ATOM 22681 O12 POPC 118 -18.999 37.136 -19.169 1.00 1.00 MEMB O +ATOM 22682 O11 POPC 118 -20.724 38.153 -17.811 1.00 1.00 MEMB O +ATOM 22683 C1 POPC 118 -22.030 38.512 -17.346 1.00 1.00 MEMB C +ATOM 22684 HA POPC 118 -22.803 37.733 -17.569 1.00 1.00 MEMB H +ATOM 22685 HB POPC 118 -22.348 39.441 -17.869 1.00 1.00 MEMB H +ATOM 22686 C2 POPC 118 -22.094 38.803 -15.806 1.00 1.00 MEMB C +ATOM 22687 HS POPC 118 -22.438 39.856 -15.679 1.00 1.00 MEMB H +ATOM 22688 O21 POPC 118 -20.853 38.610 -15.111 1.00 1.00 MEMB O +ATOM 22689 C21 POPC 118 -19.885 39.411 -15.455 1.00 1.00 MEMB C +ATOM 22690 O22 POPC 118 -19.947 40.399 -16.161 1.00 1.00 MEMB O +ATOM 22691 C22 POPC 118 -18.628 39.002 -14.729 1.00 1.00 MEMB C +ATOM 22692 H2R POPC 118 -18.715 39.335 -13.675 1.00 1.00 MEMB H +ATOM 22693 H2S POPC 118 -17.803 39.564 -15.212 1.00 1.00 MEMB H +ATOM 22694 C3 POPC 118 -23.127 37.894 -15.110 1.00 1.00 MEMB C +ATOM 22695 HX POPC 118 -24.125 38.078 -15.561 1.00 1.00 MEMB H +ATOM 22696 HY POPC 118 -23.154 38.199 -14.037 1.00 1.00 MEMB H +ATOM 22697 O31 POPC 118 -22.756 36.518 -15.307 1.00 1.00 MEMB O +ATOM 22698 C31 POPC 118 -22.673 35.750 -14.238 1.00 1.00 MEMB C +ATOM 22699 O32 POPC 118 -23.048 36.058 -13.114 1.00 1.00 MEMB O +ATOM 22700 C32 POPC 118 -22.060 34.407 -14.616 1.00 1.00 MEMB C +ATOM 22701 H2X POPC 118 -21.898 34.353 -15.712 1.00 1.00 MEMB H +ATOM 22702 H2Y POPC 118 -22.748 33.592 -14.327 1.00 1.00 MEMB H +ATOM 22703 C23 POPC 118 -18.349 37.493 -14.840 1.00 1.00 MEMB C +ATOM 22704 H3R POPC 118 -18.483 37.180 -15.902 1.00 1.00 MEMB H +ATOM 22705 H3S POPC 118 -19.076 36.893 -14.250 1.00 1.00 MEMB H +ATOM 22706 C24 POPC 118 -16.924 37.199 -14.375 1.00 1.00 MEMB C +ATOM 22707 H4R POPC 118 -16.241 37.783 -15.033 1.00 1.00 MEMB H +ATOM 22708 H4S POPC 118 -16.680 36.123 -14.503 1.00 1.00 MEMB H +ATOM 22709 C25 POPC 118 -16.634 37.620 -12.921 1.00 1.00 MEMB C +ATOM 22710 H5R POPC 118 -16.482 38.723 -12.911 1.00 1.00 MEMB H +ATOM 22711 H5S POPC 118 -15.667 37.148 -12.634 1.00 1.00 MEMB H +ATOM 22712 C26 POPC 118 -17.701 37.240 -11.870 1.00 1.00 MEMB C +ATOM 22713 H6R POPC 118 -17.763 36.132 -11.792 1.00 1.00 MEMB H +ATOM 22714 H6S POPC 118 -18.717 37.583 -12.166 1.00 1.00 MEMB H +ATOM 22715 C27 POPC 118 -17.429 37.831 -10.471 1.00 1.00 MEMB C +ATOM 22716 H7R POPC 118 -16.344 37.810 -10.230 1.00 1.00 MEMB H +ATOM 22717 H7S POPC 118 -17.941 37.179 -9.729 1.00 1.00 MEMB H +ATOM 22718 C28 POPC 118 -18.002 39.256 -10.322 1.00 1.00 MEMB C +ATOM 22719 H8R POPC 118 -19.095 39.193 -10.528 1.00 1.00 MEMB H +ATOM 22720 H8S POPC 118 -17.562 39.888 -11.124 1.00 1.00 MEMB H +ATOM 22721 C29 POPC 118 -17.699 39.870 -8.975 1.00 1.00 MEMB C +ATOM 22722 H91 POPC 118 -16.629 40.051 -8.796 1.00 1.00 MEMB H +ATOM 22723 C210 POPC 118 -18.569 40.287 -8.037 1.00 1.00 MEMB C +ATOM 22724 H101 POPC 118 -18.175 40.682 -7.094 1.00 1.00 MEMB H +ATOM 22725 C211 POPC 118 -20.070 40.250 -8.093 1.00 1.00 MEMB C +ATOM 22726 H11R POPC 118 -20.447 39.869 -9.065 1.00 1.00 MEMB H +ATOM 22727 H11S POPC 118 -20.441 41.280 -7.994 1.00 1.00 MEMB H +ATOM 22728 C212 POPC 118 -20.740 39.450 -6.969 1.00 1.00 MEMB C +ATOM 22729 H12R POPC 118 -20.408 39.811 -5.968 1.00 1.00 MEMB H +ATOM 22730 H12S POPC 118 -20.443 38.384 -7.064 1.00 1.00 MEMB H +ATOM 22731 C213 POPC 118 -22.266 39.567 -7.072 1.00 1.00 MEMB C +ATOM 22732 H13R POPC 118 -22.587 39.387 -8.117 1.00 1.00 MEMB H +ATOM 22733 H13S POPC 118 -22.555 40.622 -6.868 1.00 1.00 MEMB H +ATOM 22734 C214 POPC 118 -23.023 38.572 -6.180 1.00 1.00 MEMB C +ATOM 22735 H14R POPC 118 -22.708 37.531 -6.377 1.00 1.00 MEMB H +ATOM 22736 H14S POPC 118 -24.114 38.675 -6.401 1.00 1.00 MEMB H +ATOM 22737 C215 POPC 118 -22.818 38.821 -4.706 1.00 1.00 MEMB C +ATOM 22738 H15R POPC 118 -21.808 38.559 -4.331 1.00 1.00 MEMB H +ATOM 22739 H15S POPC 118 -23.571 38.251 -4.108 1.00 1.00 MEMB H +ATOM 22740 C216 POPC 118 -23.058 40.269 -4.463 1.00 1.00 MEMB C +ATOM 22741 H16R POPC 118 -24.150 40.355 -4.612 1.00 1.00 MEMB H +ATOM 22742 H16S POPC 118 -22.488 41.060 -4.991 1.00 1.00 MEMB H +ATOM 22743 C217 POPC 118 -22.756 40.552 -3.089 1.00 1.00 MEMB C +ATOM 22744 H17R POPC 118 -21.849 40.038 -2.695 1.00 1.00 MEMB H +ATOM 22745 H17S POPC 118 -23.651 40.046 -2.637 1.00 1.00 MEMB H +ATOM 22746 C218 POPC 118 -22.663 42.057 -2.866 1.00 1.00 MEMB C +ATOM 22747 H18R POPC 118 -23.613 42.551 -2.587 1.00 1.00 MEMB H +ATOM 22748 H18S POPC 118 -21.783 42.606 -3.199 1.00 1.00 MEMB H +ATOM 22749 H18T POPC 118 -22.262 42.149 -1.895 1.00 1.00 MEMB H +ATOM 22750 C33 POPC 118 -20.800 34.150 -13.826 1.00 1.00 MEMB C +ATOM 22751 H3X POPC 118 -20.080 34.989 -13.836 1.00 1.00 MEMB H +ATOM 22752 H3Y POPC 118 -20.324 33.248 -14.283 1.00 1.00 MEMB H +ATOM 22753 C34 POPC 118 -21.113 33.825 -12.381 1.00 1.00 MEMB C +ATOM 22754 H4X POPC 118 -22.136 33.405 -12.350 1.00 1.00 MEMB H +ATOM 22755 H4Y POPC 118 -21.264 34.718 -11.747 1.00 1.00 MEMB H +ATOM 22756 C35 POPC 118 -19.924 32.966 -11.933 1.00 1.00 MEMB C +ATOM 22757 H5X POPC 118 -18.987 33.494 -12.131 1.00 1.00 MEMB H +ATOM 22758 H5Y POPC 118 -19.980 31.965 -12.458 1.00 1.00 MEMB H +ATOM 22759 C36 POPC 118 -19.788 32.654 -10.473 1.00 1.00 MEMB C +ATOM 22760 H6X POPC 118 -19.193 31.782 -10.142 1.00 1.00 MEMB H +ATOM 22761 H6Y POPC 118 -20.668 32.107 -10.694 1.00 1.00 MEMB H +ATOM 22762 C37 POPC 118 -19.816 33.744 -9.368 1.00 1.00 MEMB C +ATOM 22763 H7X POPC 118 -20.402 33.531 -8.438 1.00 1.00 MEMB H +ATOM 22764 H7Y POPC 118 -20.210 34.722 -9.701 1.00 1.00 MEMB H +ATOM 22765 C38 POPC 118 -18.353 33.686 -8.984 1.00 1.00 MEMB C +ATOM 22766 H8X POPC 118 -17.861 33.824 -9.974 1.00 1.00 MEMB H +ATOM 22767 H8Y POPC 118 -18.088 32.665 -8.618 1.00 1.00 MEMB H +ATOM 22768 C39 POPC 118 -17.822 34.765 -8.076 1.00 1.00 MEMB C +ATOM 22769 H9X POPC 118 -18.369 35.701 -8.315 1.00 1.00 MEMB H +ATOM 22770 H9Y POPC 118 -16.745 34.883 -8.338 1.00 1.00 MEMB H +ATOM 22771 C310 POPC 118 -17.920 34.469 -6.587 1.00 1.00 MEMB C +ATOM 22772 H10X POPC 118 -17.371 33.542 -6.308 1.00 1.00 MEMB H +ATOM 22773 H10Y POPC 118 -18.991 34.342 -6.313 1.00 1.00 MEMB H +ATOM 22774 C311 POPC 118 -17.369 35.633 -5.782 1.00 1.00 MEMB C +ATOM 22775 H11X POPC 118 -17.883 36.564 -6.119 1.00 1.00 MEMB H +ATOM 22776 H11Y POPC 118 -16.282 35.787 -5.994 1.00 1.00 MEMB H +ATOM 22777 C312 POPC 118 -17.666 35.417 -4.287 1.00 1.00 MEMB C +ATOM 22778 H12X POPC 118 -16.877 34.736 -3.874 1.00 1.00 MEMB H +ATOM 22779 H12Y POPC 118 -18.676 35.017 -4.115 1.00 1.00 MEMB H +ATOM 22780 C313 POPC 118 -17.681 36.730 -3.540 1.00 1.00 MEMB C +ATOM 22781 H13X POPC 118 -18.252 37.586 -3.914 1.00 1.00 MEMB H +ATOM 22782 H13Y POPC 118 -16.802 36.989 -4.122 1.00 1.00 MEMB H +ATOM 22783 C314 POPC 118 -17.614 36.631 -1.980 1.00 1.00 MEMB C +ATOM 22784 H14X POPC 118 -17.218 37.554 -1.460 1.00 1.00 MEMB H +ATOM 22785 H14Y POPC 118 -16.931 35.816 -1.640 1.00 1.00 MEMB H +ATOM 22786 C315 POPC 118 -18.881 36.821 -1.264 1.00 1.00 MEMB C +ATOM 22787 H15X POPC 118 -18.669 36.681 -0.172 1.00 1.00 MEMB H +ATOM 22788 H15Y POPC 118 -19.494 36.006 -1.683 1.00 1.00 MEMB H +ATOM 22789 C316 POPC 118 -19.390 38.246 -1.537 1.00 1.00 MEMB C +ATOM 22790 H16X POPC 118 -19.201 38.588 -2.575 1.00 1.00 MEMB H +ATOM 22791 H16Y POPC 118 -18.893 39.010 -0.894 1.00 1.00 MEMB H +ATOM 22792 H16Z POPC 118 -20.477 38.253 -1.374 1.00 1.00 MEMB H +ATOM 22793 N POPC 119 -25.751 -36.352 -21.075 1.00 1.00 MEMB N +ATOM 22794 C12 POPC 119 -25.123 -35.483 -19.990 1.00 1.00 MEMB C +ATOM 22795 H12A POPC 119 -24.784 -34.579 -20.466 1.00 1.00 MEMB H +ATOM 22796 H12B POPC 119 -24.223 -35.959 -19.588 1.00 1.00 MEMB H +ATOM 22797 C13 POPC 119 -25.988 -37.733 -20.553 1.00 1.00 MEMB C +ATOM 22798 H13A POPC 119 -25.088 -38.160 -20.116 1.00 1.00 MEMB H +ATOM 22799 H13B POPC 119 -26.726 -37.703 -19.755 1.00 1.00 MEMB H +ATOM 22800 H13C POPC 119 -26.323 -38.378 -21.347 1.00 1.00 MEMB H +ATOM 22801 C14 POPC 119 -27.049 -35.794 -21.561 1.00 1.00 MEMB C +ATOM 22802 H14A POPC 119 -27.759 -35.802 -20.740 1.00 1.00 MEMB H +ATOM 22803 H14B POPC 119 -26.920 -34.793 -21.951 1.00 1.00 MEMB H +ATOM 22804 H14C POPC 119 -27.462 -36.415 -22.349 1.00 1.00 MEMB H +ATOM 22805 C15 POPC 119 -24.831 -36.491 -22.225 1.00 1.00 MEMB C +ATOM 22806 H15A POPC 119 -25.165 -37.260 -22.918 1.00 1.00 MEMB H +ATOM 22807 H15B POPC 119 -23.872 -36.868 -21.863 1.00 1.00 MEMB H +ATOM 22808 H15C POPC 119 -24.651 -35.566 -22.736 1.00 1.00 MEMB H +ATOM 22809 C11 POPC 119 -25.990 -35.105 -18.756 1.00 1.00 MEMB C +ATOM 22810 H11A POPC 119 -26.934 -34.628 -19.082 1.00 1.00 MEMB H +ATOM 22811 H11B POPC 119 -25.458 -34.344 -18.132 1.00 1.00 MEMB H +ATOM 22812 P POPC 119 -25.223 -36.807 -16.972 1.00 1.00 MEMB P +ATOM 22813 O13 POPC 119 -23.929 -36.138 -17.254 1.00 1.00 MEMB O +ATOM 22814 O14 POPC 119 -25.316 -38.284 -17.032 1.00 1.00 MEMB O +ATOM 22815 O12 POPC 119 -26.321 -36.256 -17.986 1.00 1.00 MEMB O +ATOM 22816 O11 POPC 119 -25.736 -36.272 -15.583 1.00 1.00 MEMB O +ATOM 22817 C1 POPC 119 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-12.306 1.00 1.00 MEMB C +ATOM 22833 O32 POPC 119 -28.484 -40.575 -13.158 1.00 1.00 MEMB O +ATOM 22834 C32 POPC 119 -27.884 -39.986 -10.902 1.00 1.00 MEMB C +ATOM 22835 H2X POPC 119 -27.545 -41.044 -10.828 1.00 1.00 MEMB H +ATOM 22836 H2Y POPC 119 -28.821 -39.717 -10.345 1.00 1.00 MEMB H +ATOM 22837 C23 POPC 119 -23.462 -36.435 -10.775 1.00 1.00 MEMB C +ATOM 22838 H3R POPC 119 -24.183 -36.016 -10.037 1.00 1.00 MEMB H +ATOM 22839 H3S POPC 119 -23.017 -35.580 -11.325 1.00 1.00 MEMB H +ATOM 22840 C24 POPC 119 -22.407 -37.303 -10.079 1.00 1.00 MEMB C +ATOM 22841 H4R POPC 119 -21.732 -37.705 -10.873 1.00 1.00 MEMB H +ATOM 22842 H4S POPC 119 -22.895 -38.137 -9.535 1.00 1.00 MEMB H +ATOM 22843 C25 POPC 119 -21.555 -36.622 -9.027 1.00 1.00 MEMB C +ATOM 22844 H5R POPC 119 -20.944 -35.908 -9.540 1.00 1.00 MEMB H +ATOM 22845 H5S POPC 119 -20.717 -37.253 -8.704 1.00 1.00 MEMB H +ATOM 22846 C26 POPC 119 -22.318 -36.052 -7.817 1.00 1.00 MEMB C +ATOM 22847 H6R POPC 119 -23.397 -35.929 -7.966 1.00 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-10.849 1.00 1.00 MEMB C +ATOM 23124 H91 POPC 121 -35.975 -22.582 -11.578 1.00 1.00 MEMB H +ATOM 23125 C210 POPC 121 -36.680 -21.850 -9.794 1.00 1.00 MEMB C +ATOM 23126 H101 POPC 121 -36.031 -20.965 -9.883 1.00 1.00 MEMB H +ATOM 23127 C211 POPC 121 -37.129 -22.191 -8.393 1.00 1.00 MEMB C +ATOM 23128 H11R POPC 121 -36.353 -22.760 -7.830 1.00 1.00 MEMB H +ATOM 23129 H11S POPC 121 -38.031 -22.838 -8.407 1.00 1.00 MEMB H +ATOM 23130 C212 POPC 121 -37.481 -20.923 -7.610 1.00 1.00 MEMB C +ATOM 23131 H12R POPC 121 -36.585 -20.273 -7.514 1.00 1.00 MEMB H +ATOM 23132 H12S POPC 121 -37.790 -21.244 -6.589 1.00 1.00 MEMB H +ATOM 23133 C213 POPC 121 -38.623 -20.123 -8.256 1.00 1.00 MEMB C +ATOM 23134 H13R POPC 121 -39.514 -20.788 -8.280 1.00 1.00 MEMB H +ATOM 23135 H13S POPC 121 -38.369 -19.880 -9.312 1.00 1.00 MEMB H +ATOM 23136 C214 POPC 121 -38.948 -18.794 -7.549 1.00 1.00 MEMB C +ATOM 23137 H14R POPC 121 -39.793 -18.298 -8.076 1.00 1.00 MEMB H +ATOM 23138 H14S POPC 121 -38.059 -18.127 -7.631 1.00 1.00 MEMB H +ATOM 23139 C215 POPC 121 -39.300 -18.953 -6.066 1.00 1.00 MEMB C +ATOM 23140 H15R POPC 121 -38.379 -19.315 -5.561 1.00 1.00 MEMB H +ATOM 23141 H15S POPC 121 -40.090 -19.728 -5.943 1.00 1.00 MEMB H +ATOM 23142 C216 POPC 121 -39.779 -17.661 -5.384 1.00 1.00 MEMB C +ATOM 23143 H16R POPC 121 -40.722 -17.318 -5.866 1.00 1.00 MEMB H +ATOM 23144 H16S POPC 121 -39.023 -16.859 -5.545 1.00 1.00 MEMB H +ATOM 23145 C217 POPC 121 -39.982 -17.835 -3.866 1.00 1.00 MEMB C +ATOM 23146 H17R POPC 121 -40.860 -18.492 -3.676 1.00 1.00 MEMB H +ATOM 23147 H17S POPC 121 -40.204 -16.839 -3.418 1.00 1.00 MEMB H +ATOM 23148 C218 POPC 121 -38.755 -18.392 -3.135 1.00 1.00 MEMB C +ATOM 23149 H18R POPC 121 -37.883 -17.737 -3.352 1.00 1.00 MEMB H +ATOM 23150 H18S POPC 121 -38.511 -19.426 -3.461 1.00 1.00 MEMB H +ATOM 23151 H18T POPC 121 -38.923 -18.407 -2.038 1.00 1.00 MEMB H +ATOM 23152 C33 POPC 121 -41.075 -17.975 -13.656 1.00 1.00 MEMB C +ATOM 23153 H3X POPC 121 -41.916 -18.648 -13.864 1.00 1.00 MEMB H +ATOM 23154 H3Y POPC 121 -41.286 -17.466 -12.687 1.00 1.00 MEMB H +ATOM 23155 C34 POPC 121 -39.862 -18.901 -13.470 1.00 1.00 MEMB C +ATOM 23156 H4X POPC 121 -39.067 -18.320 -12.947 1.00 1.00 MEMB H +ATOM 23157 H4Y POPC 121 -39.464 -19.200 -14.465 1.00 1.00 MEMB H +ATOM 23158 C35 POPC 121 -40.126 -20.183 -12.634 1.00 1.00 MEMB C +ATOM 23159 H5X POPC 121 -40.286 -19.877 -11.578 1.00 1.00 MEMB H +ATOM 23160 H5Y POPC 121 -39.192 -20.789 -12.660 1.00 1.00 MEMB H +ATOM 23161 C36 POPC 121 -41.323 -21.071 -13.045 1.00 1.00 MEMB C +ATOM 23162 H6X POPC 121 -41.228 -21.302 -14.128 1.00 1.00 MEMB H +ATOM 23163 H6Y POPC 121 -42.258 -20.495 -12.892 1.00 1.00 MEMB H +ATOM 23164 C37 POPC 121 -41.499 -22.394 -12.248 1.00 1.00 MEMB C +ATOM 23165 H7X POPC 121 -40.761 -23.148 -12.592 1.00 1.00 MEMB H +ATOM 23166 H7Y POPC 121 -42.497 -22.822 -12.494 1.00 1.00 MEMB H +ATOM 23167 C38 POPC 121 -41.380 -22.300 -10.706 1.00 1.00 MEMB C +ATOM 23168 H8X POPC 121 -42.123 -21.583 -10.296 1.00 1.00 MEMB H 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H13Y POPC 121 -42.037 -21.189 -5.222 1.00 1.00 MEMB H +ATOM 23185 C314 POPC 121 -42.382 -22.735 -3.717 1.00 1.00 MEMB C +ATOM 23186 H14X POPC 121 -41.362 -22.800 -3.279 1.00 1.00 MEMB H +ATOM 23187 H14Y POPC 121 -42.833 -23.753 -3.713 1.00 1.00 MEMB H +ATOM 23188 C315 POPC 121 -43.270 -21.869 -2.816 1.00 1.00 MEMB C +ATOM 23189 H15X POPC 121 -43.344 -22.356 -1.815 1.00 1.00 MEMB H +ATOM 23190 H15Y POPC 121 -44.302 -21.851 -3.239 1.00 1.00 MEMB H +ATOM 23191 C316 POPC 121 -42.819 -20.426 -2.614 1.00 1.00 MEMB C +ATOM 23192 H16X POPC 121 -43.536 -20.003 -1.915 1.00 1.00 MEMB H +ATOM 23193 H16Y POPC 121 -42.843 -19.836 -3.556 1.00 1.00 MEMB H +ATOM 23194 H16Z POPC 121 -41.857 -20.300 -2.086 1.00 1.00 MEMB H +ATOM 23195 N POPC 122 30.267 32.665 -20.300 1.00 1.00 MEMB N +ATOM 23196 C12 POPC 122 31.254 33.696 -19.825 1.00 1.00 MEMB C +ATOM 23197 H12A POPC 122 31.488 34.330 -20.681 1.00 1.00 MEMB H +ATOM 23198 H12B POPC 122 32.174 33.256 -19.484 1.00 1.00 MEMB H +ATOM 23199 C13 POPC 122 30.995 31.629 -21.052 1.00 1.00 MEMB C +ATOM 23200 H13A POPC 122 31.549 30.958 -20.408 1.00 1.00 MEMB H +ATOM 23201 H13B POPC 122 30.310 31.011 -21.621 1.00 1.00 MEMB H +ATOM 23202 H13C POPC 122 31.662 32.101 -21.780 1.00 1.00 MEMB H +ATOM 23203 C14 POPC 122 29.488 32.015 -19.198 1.00 1.00 MEMB C +ATOM 23204 H14A POPC 122 28.797 32.730 -18.754 1.00 1.00 MEMB H +ATOM 23205 H14B POPC 122 28.939 31.154 -19.567 1.00 1.00 MEMB H +ATOM 23206 H14C POPC 122 30.147 31.671 -18.416 1.00 1.00 MEMB H +ATOM 23207 C15 POPC 122 29.296 33.362 -21.210 1.00 1.00 MEMB C +ATOM 23208 H15A POPC 122 29.801 33.789 -22.076 1.00 1.00 MEMB H +ATOM 23209 H15B POPC 122 28.886 34.213 -20.658 1.00 1.00 MEMB H +ATOM 23210 H15C POPC 122 28.536 32.672 -21.479 1.00 1.00 MEMB H +ATOM 23211 C11 POPC 122 30.774 34.612 -18.745 1.00 1.00 MEMB C +ATOM 23212 H11A POPC 122 31.564 35.411 -18.714 1.00 1.00 MEMB H +ATOM 23213 H11B POPC 122 30.804 34.122 -17.741 1.00 1.00 MEMB H +ATOM 23214 P POPC 122 28.865 35.913 -17.974 1.00 1.00 MEMB P +ATOM 23215 O13 POPC 122 28.684 35.058 -16.772 1.00 1.00 MEMB O +ATOM 23216 O14 POPC 122 27.655 36.635 -18.429 1.00 1.00 MEMB O +ATOM 23217 O12 POPC 122 29.452 35.069 -19.113 1.00 1.00 MEMB O +ATOM 23218 O11 POPC 122 30.220 36.821 -17.942 1.00 1.00 MEMB O +ATOM 23219 C1 POPC 122 31.059 37.920 -18.525 1.00 1.00 MEMB C +ATOM 23220 HA POPC 122 30.312 38.065 -19.292 1.00 1.00 MEMB H +ATOM 23221 HB POPC 122 31.789 37.483 -19.192 1.00 1.00 MEMB H +ATOM 23222 C2 POPC 122 31.800 39.456 -17.639 1.00 1.00 MEMB C +ATOM 23223 HS POPC 122 32.180 40.128 -18.414 1.00 1.00 MEMB H +ATOM 23224 O21 POPC 122 32.959 38.964 -16.893 1.00 1.00 MEMB O +ATOM 23225 C21 POPC 122 33.321 37.649 -16.950 1.00 1.00 MEMB C +ATOM 23226 O22 POPC 122 33.492 37.002 -17.962 1.00 1.00 MEMB O +ATOM 23227 C22 POPC 122 33.496 36.963 -15.574 1.00 1.00 MEMB C +ATOM 23228 H2R POPC 122 32.533 36.823 -15.042 1.00 1.00 MEMB H +ATOM 23229 H2S POPC 122 34.160 37.549 -14.918 1.00 1.00 MEMB H +ATOM 23230 C3 POPC 122 30.813 40.707 -16.405 1.00 1.00 MEMB C +ATOM 23231 HX POPC 122 30.116 41.317 -16.957 1.00 1.00 MEMB H +ATOM 23232 HY POPC 122 31.449 41.523 -16.174 1.00 1.00 MEMB H +ATOM 23233 O31 POPC 122 29.799 40.467 -15.114 1.00 1.00 MEMB O +ATOM 23234 C31 POPC 122 29.368 39.489 -13.917 1.00 1.00 MEMB C +ATOM 23235 O32 POPC 122 29.619 39.947 -12.839 1.00 1.00 MEMB O +ATOM 23236 C32 POPC 122 28.828 37.931 -13.887 1.00 1.00 MEMB C +ATOM 23237 H2X POPC 122 29.265 37.045 -14.386 1.00 1.00 MEMB H +ATOM 23238 H2Y POPC 122 27.785 37.761 -14.147 1.00 1.00 MEMB H +ATOM 23239 C23 POPC 122 34.125 35.572 -15.790 1.00 1.00 MEMB C +ATOM 23240 H3R POPC 122 35.065 35.749 -16.368 1.00 1.00 MEMB H +ATOM 23241 H3S POPC 122 33.461 34.897 -16.372 1.00 1.00 MEMB H +ATOM 23242 C24 POPC 122 34.566 34.891 -14.501 1.00 1.00 MEMB C +ATOM 23243 H4R POPC 122 35.229 35.637 -14.013 1.00 1.00 MEMB H +ATOM 23244 H4S POPC 122 35.159 33.991 -14.782 1.00 1.00 MEMB H +ATOM 23245 C25 POPC 122 33.479 34.517 -13.481 1.00 1.00 MEMB C +ATOM 23246 H5R POPC 122 32.728 33.837 -13.932 1.00 1.00 MEMB H +ATOM 23247 H5S POPC 122 32.974 35.461 -13.177 1.00 1.00 MEMB H +ATOM 23248 C26 POPC 122 34.110 33.893 -12.227 1.00 1.00 MEMB C +ATOM 23249 H6R POPC 122 34.975 34.556 -11.996 1.00 1.00 MEMB H +ATOM 23250 H6S POPC 122 34.500 32.875 -12.450 1.00 1.00 MEMB H +ATOM 23251 C27 POPC 122 33.243 33.847 -10.953 1.00 1.00 MEMB C +ATOM 23252 H7R POPC 122 32.797 34.844 -10.750 1.00 1.00 MEMB H +ATOM 23253 H7S POPC 122 33.952 33.608 -10.129 1.00 1.00 MEMB H +ATOM 23254 C28 POPC 122 32.179 32.743 -10.969 1.00 1.00 MEMB C +ATOM 23255 H8R POPC 122 32.643 31.875 -11.453 1.00 1.00 MEMB H +ATOM 23256 H8S POPC 122 31.360 33.081 -11.685 1.00 1.00 MEMB H +ATOM 23257 C29 POPC 122 31.486 32.257 -9.701 1.00 1.00 MEMB C +ATOM 23258 H91 POPC 122 30.805 31.435 -9.900 1.00 1.00 MEMB H +ATOM 23259 C210 POPC 122 31.633 32.539 -8.373 1.00 1.00 MEMB C +ATOM 23260 H101 POPC 122 31.098 31.924 -7.660 1.00 1.00 MEMB H +ATOM 23261 C211 POPC 122 32.332 33.640 -7.653 1.00 1.00 MEMB C +ATOM 23262 H11R POPC 122 33.383 33.555 -8.048 1.00 1.00 MEMB H +ATOM 23263 H11S POPC 122 32.478 33.237 -6.618 1.00 1.00 MEMB H +ATOM 23264 C212 POPC 122 31.643 35.064 -7.664 1.00 1.00 MEMB C +ATOM 23265 H12R POPC 122 30.554 34.949 -7.722 1.00 1.00 MEMB H +ATOM 23266 H12S POPC 122 31.928 35.426 -8.675 1.00 1.00 MEMB H +ATOM 23267 C213 POPC 122 31.775 36.214 -6.552 1.00 1.00 MEMB C +ATOM 23268 H13R POPC 122 32.750 36.501 -6.186 1.00 1.00 MEMB H +ATOM 23269 H13S POPC 122 31.698 35.916 -5.504 1.00 1.00 MEMB H +ATOM 23270 C214 POPC 122 31.719 37.697 -6.944 1.00 1.00 MEMB C +ATOM 23271 H14R POPC 122 30.801 37.781 -7.536 1.00 1.00 MEMB H +ATOM 23272 H14S POPC 122 32.534 38.170 -7.553 1.00 1.00 MEMB H +ATOM 23273 C215 POPC 122 31.940 38.404 -5.609 1.00 1.00 MEMB C +ATOM 23274 H15R POPC 122 31.465 37.822 -4.781 1.00 1.00 MEMB H +ATOM 23275 H15S POPC 122 31.441 39.377 -5.715 1.00 1.00 MEMB H +ATOM 23276 C216 POPC 122 33.419 38.518 -5.170 1.00 1.00 MEMB C +ATOM 23277 H16R POPC 122 34.153 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23293 H5X POPC 122 27.491 36.314 -10.579 1.00 1.00 MEMB H +ATOM 23294 H5Y POPC 122 29.198 35.770 -10.659 1.00 1.00 MEMB H +ATOM 23295 C36 POPC 122 27.979 34.259 -11.207 1.00 1.00 MEMB C +ATOM 23296 H6X POPC 122 28.809 33.519 -11.235 1.00 1.00 MEMB H +ATOM 23297 H6Y POPC 122 27.309 34.013 -12.097 1.00 1.00 MEMB H +ATOM 23298 C37 POPC 122 27.297 34.302 -9.910 1.00 1.00 MEMB C +ATOM 23299 H7X POPC 122 26.749 33.545 -10.447 1.00 1.00 MEMB H +ATOM 23300 H7Y POPC 122 26.439 34.979 -9.726 1.00 1.00 MEMB H +ATOM 23301 C38 POPC 122 28.063 34.000 -8.592 1.00 1.00 MEMB C +ATOM 23302 H8X POPC 122 28.976 33.392 -8.570 1.00 1.00 MEMB H +ATOM 23303 H8Y POPC 122 27.597 33.227 -8.027 1.00 1.00 MEMB H +ATOM 23304 C39 POPC 122 27.851 35.105 -7.590 1.00 1.00 MEMB C +ATOM 23305 H9X POPC 122 26.801 35.480 -7.571 1.00 1.00 MEMB H +ATOM 23306 H9Y POPC 122 28.500 35.861 -8.060 1.00 1.00 MEMB H +ATOM 23307 C310 POPC 122 28.269 34.732 -6.176 1.00 1.00 MEMB C +ATOM 23308 H10X POPC 122 29.134 34.037 -6.207 1.00 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1.00 1.00 MEMB H +ATOM 23554 C33 POPC 124 -32.348 -36.232 -12.796 1.00 1.00 MEMB C +ATOM 23555 H3X POPC 124 -32.142 -37.227 -13.256 1.00 1.00 MEMB H +ATOM 23556 H3Y POPC 124 -33.336 -36.326 -12.291 1.00 1.00 MEMB H +ATOM 23557 C34 POPC 124 -31.273 -35.942 -11.725 1.00 1.00 MEMB C +ATOM 23558 H4X POPC 124 -30.310 -35.748 -12.247 1.00 1.00 MEMB H +ATOM 23559 H4Y POPC 124 -31.136 -36.884 -11.141 1.00 1.00 MEMB H +ATOM 23560 C35 POPC 124 -31.573 -34.781 -10.738 1.00 1.00 MEMB C +ATOM 23561 H5X POPC 124 -31.860 -33.860 -11.275 1.00 1.00 MEMB H +ATOM 23562 H5Y POPC 124 -30.629 -34.573 -10.178 1.00 1.00 MEMB H +ATOM 23563 C36 POPC 124 -32.630 -35.133 -9.678 1.00 1.00 MEMB C +ATOM 23564 H6X POPC 124 -32.139 -36.004 -9.208 1.00 1.00 MEMB H +ATOM 23565 H6Y POPC 124 -33.599 -35.421 -10.149 1.00 1.00 MEMB H +ATOM 23566 C37 POPC 124 -32.891 -34.132 -8.527 1.00 1.00 MEMB C +ATOM 23567 H7X POPC 124 -31.913 -33.779 -8.147 1.00 1.00 MEMB H +ATOM 23568 H7Y POPC 124 -33.399 -34.652 -7.682 1.00 1.00 MEMB 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-18.748 1.00 1.00 MEMB H +ATOM 23615 H11B POPC 125 -35.989 32.811 -20.082 1.00 1.00 MEMB H +ATOM 23616 P POPC 125 -36.330 29.488 -19.102 1.00 1.00 MEMB P +ATOM 23617 O13 POPC 125 -35.162 28.845 -19.733 1.00 1.00 MEMB O +ATOM 23618 O14 POPC 125 -37.602 28.726 -18.982 1.00 1.00 MEMB O +ATOM 23619 O12 POPC 125 -36.670 30.886 -19.833 1.00 1.00 MEMB O +ATOM 23620 O11 POPC 125 -35.910 29.946 -17.635 1.00 1.00 MEMB O +ATOM 23621 C1 POPC 125 -36.024 28.987 -16.570 1.00 1.00 MEMB C +ATOM 23622 HA POPC 125 -35.148 29.099 -15.897 1.00 1.00 MEMB H +ATOM 23623 HB POPC 125 -35.981 27.924 -16.924 1.00 1.00 MEMB H +ATOM 23624 C2 POPC 125 -37.319 29.230 -15.742 1.00 1.00 MEMB C +ATOM 23625 HS POPC 125 -38.176 29.103 -16.444 1.00 1.00 MEMB H +ATOM 23626 O21 POPC 125 -37.256 30.566 -15.221 1.00 1.00 MEMB O +ATOM 23627 C21 POPC 125 -38.353 31.209 -14.909 1.00 1.00 MEMB C +ATOM 23628 O22 POPC 125 -39.499 30.839 -15.083 1.00 1.00 MEMB O +ATOM 23629 C22 POPC 125 -37.880 32.630 -14.556 1.00 1.00 MEMB C +ATOM 23630 H2R POPC 125 -37.815 33.203 -15.494 1.00 1.00 MEMB H +ATOM 23631 H2S POPC 125 -36.858 32.552 -14.124 1.00 1.00 MEMB H +ATOM 23632 C3 POPC 125 -37.450 28.206 -14.580 1.00 1.00 MEMB C +ATOM 23633 HX POPC 125 -37.124 27.220 -14.989 1.00 1.00 MEMB H +ATOM 23634 HY POPC 125 -38.512 28.098 -14.260 1.00 1.00 MEMB H +ATOM 23635 O31 POPC 125 -36.571 28.542 -13.490 1.00 1.00 MEMB O +ATOM 23636 C31 POPC 125 -37.075 29.226 -12.474 1.00 1.00 MEMB C +ATOM 23637 O32 POPC 125 -38.235 29.563 -12.330 1.00 1.00 MEMB O +ATOM 23638 C32 POPC 125 -35.945 29.476 -11.481 1.00 1.00 MEMB C +ATOM 23639 H2X POPC 125 -35.173 28.694 -11.638 1.00 1.00 MEMB H +ATOM 23640 H2Y POPC 125 -36.359 29.358 -10.460 1.00 1.00 MEMB H +ATOM 23641 C23 POPC 125 -38.702 33.447 -13.560 1.00 1.00 MEMB C +ATOM 23642 H3R POPC 125 -39.649 32.928 -13.270 1.00 1.00 MEMB H +ATOM 23643 H3S POPC 125 -38.965 34.421 -14.028 1.00 1.00 MEMB H +ATOM 23644 C24 POPC 125 -37.827 33.782 -12.348 1.00 1.00 MEMB C +ATOM 23645 H4R POPC 125 -37.102 34.595 -12.566 1.00 1.00 MEMB H +ATOM 23646 H4S POPC 125 -37.336 32.864 -11.981 1.00 1.00 MEMB H +ATOM 23647 C25 POPC 125 -38.688 34.252 -11.241 1.00 1.00 MEMB C +ATOM 23648 H5R POPC 125 -39.438 33.442 -11.119 1.00 1.00 MEMB H +ATOM 23649 H5S POPC 125 -39.076 35.249 -11.589 1.00 1.00 MEMB H +ATOM 23650 C26 POPC 125 -38.158 34.486 -9.875 1.00 1.00 MEMB C +ATOM 23651 H6R POPC 125 -38.997 34.704 -9.219 1.00 1.00 MEMB H +ATOM 23652 H6S POPC 125 -37.563 35.411 -9.935 1.00 1.00 MEMB H +ATOM 23653 C27 POPC 125 -37.805 33.317 -9.005 1.00 1.00 MEMB C +ATOM 23654 H7R POPC 125 -37.563 33.763 -8.026 1.00 1.00 MEMB H +ATOM 23655 H7S POPC 125 -36.940 32.848 -9.494 1.00 1.00 MEMB H +ATOM 23656 C28 POPC 125 -38.947 32.327 -8.632 1.00 1.00 MEMB C +ATOM 23657 H8R POPC 125 -38.418 31.533 -8.065 1.00 1.00 MEMB H +ATOM 23658 H8S POPC 125 -39.327 31.900 -9.578 1.00 1.00 MEMB H +ATOM 23659 C29 POPC 125 -40.159 32.801 -7.850 1.00 1.00 MEMB C +ATOM 23660 H91 POPC 125 -40.975 33.169 -8.479 1.00 1.00 MEMB H 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-39.232 33.458 -1.356 1.00 1.00 MEMB H +ATOM 23677 H15S POPC 125 -39.662 32.156 -2.442 1.00 1.00 MEMB H +ATOM 23678 C216 POPC 125 -41.002 32.861 -0.840 1.00 1.00 MEMB C +ATOM 23679 H16R POPC 125 -42.052 32.879 -1.168 1.00 1.00 MEMB H +ATOM 23680 H16S POPC 125 -40.883 33.653 -0.105 1.00 1.00 MEMB H +ATOM 23681 C217 POPC 125 -40.537 31.699 0.014 1.00 1.00 MEMB C +ATOM 23682 H17R POPC 125 -39.447 31.834 0.241 1.00 1.00 MEMB H +ATOM 23683 H17S POPC 125 -40.664 30.807 -0.629 1.00 1.00 MEMB H +ATOM 23684 C218 POPC 125 -41.309 31.579 1.326 1.00 1.00 MEMB C +ATOM 23685 H18R POPC 125 -41.165 32.476 1.971 1.00 1.00 MEMB H +ATOM 23686 H18S POPC 125 -40.962 30.691 1.895 1.00 1.00 MEMB H +ATOM 23687 H18T POPC 125 -42.391 31.467 1.103 1.00 1.00 MEMB H +ATOM 23688 C33 POPC 125 -35.300 30.873 -11.618 1.00 1.00 MEMB C +ATOM 23689 H3X POPC 125 -35.986 31.627 -11.180 1.00 1.00 MEMB H +ATOM 23690 H3Y POPC 125 -35.148 31.141 -12.689 1.00 1.00 MEMB H +ATOM 23691 C34 POPC 125 -33.956 30.957 -10.878 1.00 1.00 MEMB C +ATOM 23692 H4X POPC 125 -33.560 31.993 -10.966 1.00 1.00 MEMB H +ATOM 23693 H4Y POPC 125 -33.223 30.279 -11.374 1.00 1.00 MEMB H +ATOM 23694 C35 POPC 125 -34.028 30.590 -9.382 1.00 1.00 MEMB C +ATOM 23695 H5X POPC 125 -33.038 30.836 -8.936 1.00 1.00 MEMB H +ATOM 23696 H5Y POPC 125 -34.207 29.497 -9.270 1.00 1.00 MEMB H +ATOM 23697 C36 POPC 125 -35.128 31.298 -8.580 1.00 1.00 MEMB C +ATOM 23698 H6X POPC 125 -36.116 31.010 -9.010 1.00 1.00 MEMB H +ATOM 23699 H6Y POPC 125 -35.024 32.401 -8.672 1.00 1.00 MEMB H +ATOM 23700 C37 POPC 125 -35.179 30.892 -7.099 1.00 1.00 MEMB C +ATOM 23701 H7X POPC 125 -35.204 29.783 -7.014 1.00 1.00 MEMB H +ATOM 23702 H7Y POPC 125 -36.129 31.282 -6.674 1.00 1.00 MEMB H +ATOM 23703 C38 POPC 125 -34.031 31.439 -6.243 1.00 1.00 MEMB C +ATOM 23704 H8X POPC 125 -34.004 32.549 -6.331 1.00 1.00 MEMB H +ATOM 23705 H8Y POPC 125 -33.073 31.045 -6.635 1.00 1.00 MEMB H +ATOM 23706 C39 POPC 125 -34.183 31.073 -4.761 1.00 1.00 MEMB C +ATOM 23707 H9X POPC 125 -33.258 31.226 -4.185 1.00 1.00 MEMB H +ATOM 23708 H9Y POPC 125 -34.391 29.994 -4.616 1.00 1.00 MEMB H +ATOM 23709 C310 POPC 125 -35.219 31.960 -4.081 1.00 1.00 MEMB C +ATOM 23710 H10X POPC 125 -36.204 31.802 -4.566 1.00 1.00 MEMB H +ATOM 23711 H10Y POPC 125 -34.947 33.035 -4.210 1.00 1.00 MEMB H +ATOM 23712 C311 POPC 125 -35.310 31.645 -2.594 1.00 1.00 MEMB C +ATOM 23713 H11X POPC 125 -35.871 32.458 -2.095 1.00 1.00 MEMB H +ATOM 23714 H11Y POPC 125 -34.293 31.622 -2.147 1.00 1.00 MEMB H +ATOM 23715 C312 POPC 125 -36.108 30.363 -2.334 1.00 1.00 MEMB C +ATOM 23716 H12X POPC 125 -35.556 29.478 -2.717 1.00 1.00 MEMB H +ATOM 23717 H12Y POPC 125 -37.065 30.460 -2.896 1.00 1.00 MEMB H +ATOM 23718 C313 POPC 125 -36.448 30.197 -0.852 1.00 1.00 MEMB C +ATOM 23719 H13X POPC 125 -37.151 31.009 -0.573 1.00 1.00 MEMB H +ATOM 23720 H13Y POPC 125 -35.499 30.337 -0.282 1.00 1.00 MEMB H +ATOM 23721 C314 POPC 125 -37.061 28.843 -0.449 1.00 1.00 MEMB C +ATOM 23722 H14X POPC 125 -37.221 28.857 0.655 1.00 1.00 MEMB H +ATOM 23723 H14Y POPC 125 -36.320 28.044 -0.667 1.00 1.00 MEMB H +ATOM 23724 C315 POPC 125 -38.401 28.457 -1.103 1.00 1.00 MEMB C +ATOM 23725 H15X POPC 125 -38.637 29.117 -1.964 1.00 1.00 MEMB H +ATOM 23726 H15Y POPC 125 -39.198 28.637 -0.343 1.00 1.00 MEMB H +ATOM 23727 C316 POPC 125 -38.446 26.987 -1.554 1.00 1.00 MEMB C +ATOM 23728 H16X POPC 125 -37.823 26.788 -2.445 1.00 1.00 MEMB H +ATOM 23729 H16Y POPC 125 -39.469 26.691 -1.847 1.00 1.00 MEMB H +ATOM 23730 H16Z POPC 125 -38.130 26.321 -0.721 1.00 1.00 MEMB H +ATOM 23731 N POPC 126 30.961 -35.415 -17.563 1.00 1.00 MEMB N +ATOM 23732 C12 POPC 126 30.266 -35.324 -18.911 1.00 1.00 MEMB C +ATOM 23733 H12A POPC 126 30.338 -34.292 -19.235 1.00 1.00 MEMB H +ATOM 23734 H12B POPC 126 29.190 -35.523 -18.800 1.00 1.00 MEMB H +ATOM 23735 C13 POPC 126 30.532 -36.625 -16.888 1.00 1.00 MEMB C +ATOM 23736 H13A POPC 126 29.465 -36.683 -16.680 1.00 1.00 MEMB H +ATOM 23737 H13B POPC 126 30.727 -37.454 -17.574 1.00 1.00 MEMB H +ATOM 23738 H13C POPC 126 31.064 -36.828 -15.961 1.00 1.00 MEMB H +ATOM 23739 C14 POPC 126 32.443 -35.419 -17.674 1.00 1.00 MEMB C +ATOM 23740 H14A POPC 126 32.782 -36.201 -18.351 1.00 1.00 MEMB H +ATOM 23741 H14B POPC 126 32.767 -34.452 -18.026 1.00 1.00 MEMB H +ATOM 23742 H14C POPC 126 32.899 -35.610 -16.706 1.00 1.00 MEMB H +ATOM 23743 C15 POPC 126 30.554 -34.298 -16.680 1.00 1.00 MEMB C +ATOM 23744 H15A POPC 126 30.965 -34.467 -15.691 1.00 1.00 MEMB H +ATOM 23745 H15B POPC 126 29.474 -34.253 -16.577 1.00 1.00 MEMB H +ATOM 23746 H15C POPC 126 30.908 -33.362 -17.075 1.00 1.00 MEMB H +ATOM 23747 C11 POPC 126 30.766 -36.229 -20.080 1.00 1.00 MEMB C +ATOM 23748 H11A POPC 126 31.863 -36.097 -20.224 1.00 1.00 MEMB H +ATOM 23749 H11B POPC 126 30.312 -35.776 -20.978 1.00 1.00 MEMB H +ATOM 23750 P POPC 126 28.883 -38.073 -20.279 1.00 1.00 MEMB P +ATOM 23751 O13 POPC 126 28.650 -37.879 -21.714 1.00 1.00 MEMB O +ATOM 23752 O14 POPC 126 28.081 -37.289 -19.327 1.00 1.00 MEMB O +ATOM 23753 O12 POPC 126 30.415 -37.626 -19.975 1.00 1.00 MEMB O +ATOM 23754 O11 POPC 126 28.681 -39.609 -19.881 1.00 1.00 MEMB O +ATOM 23755 C1 POPC 126 29.543 -40.062 -18.858 1.00 1.00 MEMB C +ATOM 23756 HA POPC 126 30.282 -39.289 -18.639 1.00 1.00 MEMB H +ATOM 23757 HB POPC 126 30.310 -40.431 -19.520 1.00 1.00 MEMB H +ATOM 23758 C2 POPC 126 29.011 -40.987 -17.474 1.00 1.00 MEMB C +ATOM 23759 HS POPC 126 28.402 -41.725 -17.894 1.00 1.00 MEMB H +ATOM 23760 O21 POPC 126 28.171 -39.919 -17.002 1.00 1.00 MEMB O +ATOM 23761 C21 POPC 126 27.288 -40.121 -16.089 1.00 1.00 MEMB C +ATOM 23762 O22 POPC 126 26.985 -41.170 -15.585 1.00 1.00 MEMB O +ATOM 23763 C22 POPC 126 26.613 -38.838 -15.679 1.00 1.00 MEMB C +ATOM 23764 H2R POPC 126 25.560 -39.191 -15.585 1.00 1.00 MEMB H +ATOM 23765 H2S POPC 126 26.694 -38.089 -16.490 1.00 1.00 MEMB H +ATOM 23766 C3 POPC 126 30.090 -41.860 -16.109 1.00 1.00 MEMB C +ATOM 23767 HX POPC 126 30.892 -42.516 -16.349 1.00 1.00 MEMB H +ATOM 23768 HY POPC 126 29.661 -42.788 -15.983 1.00 1.00 MEMB H +ATOM 23769 O31 POPC 126 31.357 -41.506 -15.247 1.00 1.00 MEMB O +ATOM 23770 C31 POPC 126 32.021 -40.842 -14.182 1.00 1.00 MEMB C +ATOM 23771 O32 POPC 126 32.320 -41.515 -13.213 1.00 1.00 MEMB O +ATOM 23772 C32 POPC 126 32.396 -39.282 -14.190 1.00 1.00 MEMB C +ATOM 23773 H2X POPC 126 31.520 -38.593 -14.096 1.00 1.00 MEMB H +ATOM 23774 H2Y POPC 126 32.968 -38.947 -15.082 1.00 1.00 MEMB H +ATOM 23775 C23 POPC 126 27.024 -38.299 -14.287 1.00 1.00 MEMB C +ATOM 23776 H3R POPC 126 27.205 -39.091 -13.524 1.00 1.00 MEMB H +ATOM 23777 H3S POPC 126 26.132 -37.736 -13.933 1.00 1.00 MEMB H +ATOM 23778 C24 POPC 126 28.194 -37.312 -14.361 1.00 1.00 MEMB C +ATOM 23779 H4R POPC 126 27.993 -36.580 -15.167 1.00 1.00 MEMB H +ATOM 23780 H4S POPC 126 29.146 -37.809 -14.604 1.00 1.00 MEMB H +ATOM 23781 C25 POPC 126 28.480 -36.606 -13.045 1.00 1.00 MEMB C +ATOM 23782 H5R POPC 126 28.947 -37.363 -12.366 1.00 1.00 MEMB H +ATOM 23783 H5S POPC 126 27.536 -36.262 -12.578 1.00 1.00 MEMB H +ATOM 23784 C26 POPC 126 29.419 -35.406 -13.198 1.00 1.00 MEMB C +ATOM 23785 H6R POPC 126 28.897 -34.551 -13.679 1.00 1.00 MEMB H +ATOM 23786 H6S POPC 126 30.267 -35.685 -13.862 1.00 1.00 MEMB H +ATOM 23787 C27 POPC 126 29.977 -34.989 -11.829 1.00 1.00 MEMB C +ATOM 23788 H7R POPC 126 30.921 -34.427 -11.998 1.00 1.00 MEMB H +ATOM 23789 H7S POPC 126 30.243 -35.912 -11.264 1.00 1.00 MEMB H +ATOM 23790 C28 POPC 126 29.026 -34.121 -10.973 1.00 1.00 MEMB C +ATOM 23791 H8R POPC 126 28.513 -33.381 -11.631 1.00 1.00 MEMB H +ATOM 23792 H8S POPC 126 29.668 -33.520 -10.290 1.00 1.00 MEMB H +ATOM 23793 C29 POPC 126 28.015 -34.909 -10.167 1.00 1.00 MEMB C +ATOM 23794 H91 POPC 126 27.031 -35.029 -10.648 1.00 1.00 MEMB H +ATOM 23795 C210 POPC 126 28.223 -35.561 -9.005 1.00 1.00 MEMB C +ATOM 23796 H101 POPC 126 27.376 -36.104 -8.557 1.00 1.00 MEMB H +ATOM 23797 C211 POPC 126 29.516 -35.667 -8.230 1.00 1.00 MEMB C +ATOM 23798 H11R POPC 126 30.369 -35.324 -8.861 1.00 1.00 MEMB H +ATOM 23799 H11S POPC 126 29.712 -36.735 -7.995 1.00 1.00 MEMB H +ATOM 23800 C212 POPC 126 29.606 -34.811 -6.944 1.00 1.00 MEMB C +ATOM 23801 H12R POPC 126 29.358 -33.767 -7.237 1.00 1.00 MEMB H +ATOM 23802 H12S POPC 126 30.666 -34.815 -6.600 1.00 1.00 MEMB H +ATOM 23803 C213 POPC 126 28.711 -35.206 -5.750 1.00 1.00 MEMB C +ATOM 23804 H13R POPC 126 27.744 -35.611 -6.112 1.00 1.00 MEMB H +ATOM 23805 H13S POPC 126 28.484 -34.274 -5.182 1.00 1.00 MEMB H +ATOM 23806 C214 POPC 126 29.404 -36.172 -4.771 1.00 1.00 MEMB C +ATOM 23807 H14R POPC 126 30.379 -35.739 -4.462 1.00 1.00 MEMB H +ATOM 23808 H14S POPC 126 29.597 -37.125 -5.307 1.00 1.00 MEMB H +ATOM 23809 C215 POPC 126 28.617 -36.503 -3.501 1.00 1.00 MEMB C +ATOM 23810 H15R POPC 126 28.166 -35.592 -3.049 1.00 1.00 MEMB H +ATOM 23811 H15S POPC 126 29.260 -36.977 -2.728 1.00 1.00 MEMB H +ATOM 23812 C216 POPC 126 27.536 -37.507 -3.820 1.00 1.00 MEMB C +ATOM 23813 H16R POPC 126 27.921 -38.408 -4.340 1.00 1.00 MEMB H +ATOM 23814 H16S POPC 126 26.881 -36.991 -4.557 1.00 1.00 MEMB H 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33.769 -39.288 -10.213 1.00 1.00 MEMB H +ATOM 23831 C36 POPC 126 32.520 -37.993 -9.314 1.00 1.00 MEMB C +ATOM 23832 H6X POPC 126 31.880 -38.880 -9.081 1.00 1.00 MEMB H +ATOM 23833 H6Y POPC 126 31.855 -37.126 -9.491 1.00 1.00 MEMB H +ATOM 23834 C37 POPC 126 33.486 -37.774 -8.156 1.00 1.00 MEMB C +ATOM 23835 H7X POPC 126 33.911 -36.749 -8.218 1.00 1.00 MEMB H +ATOM 23836 H7Y POPC 126 34.334 -38.493 -8.273 1.00 1.00 MEMB H +ATOM 23837 C38 POPC 126 32.820 -38.042 -6.808 1.00 1.00 MEMB C +ATOM 23838 H8X POPC 126 32.270 -39.010 -6.862 1.00 1.00 MEMB H +ATOM 23839 H8Y POPC 126 32.099 -37.236 -6.555 1.00 1.00 MEMB H +ATOM 23840 C39 POPC 126 33.816 -38.136 -5.665 1.00 1.00 MEMB C +ATOM 23841 H9X POPC 126 34.561 -37.316 -5.734 1.00 1.00 MEMB H +ATOM 23842 H9Y POPC 126 34.416 -39.063 -5.845 1.00 1.00 MEMB H +ATOM 23843 C310 POPC 126 33.127 -37.989 -4.269 1.00 1.00 MEMB C +ATOM 23844 H10X POPC 126 32.941 -36.930 -4.059 1.00 1.00 MEMB H +ATOM 23845 H10Y POPC 126 33.907 -38.205 -3.518 1.00 1.00 MEMB H +ATOM 23846 C311 POPC 126 31.764 -38.721 -3.970 1.00 1.00 MEMB C +ATOM 23847 H11X POPC 126 31.587 -39.791 -4.146 1.00 1.00 MEMB H +ATOM 23848 H11Y POPC 126 30.997 -38.431 -4.683 1.00 1.00 MEMB H +ATOM 23849 C312 POPC 126 31.472 -38.847 -2.485 1.00 1.00 MEMB C +ATOM 23850 H12X POPC 126 31.169 -37.837 -2.174 1.00 1.00 MEMB H +ATOM 23851 H12Y POPC 126 32.340 -39.176 -1.861 1.00 1.00 MEMB H +ATOM 23852 C313 POPC 126 30.405 -39.903 -2.239 1.00 1.00 MEMB C +ATOM 23853 H13X POPC 126 30.776 -40.942 -2.436 1.00 1.00 MEMB H +ATOM 23854 H13Y POPC 126 29.561 -39.747 -2.947 1.00 1.00 MEMB H +ATOM 23855 C314 POPC 126 29.947 -39.802 -0.797 1.00 1.00 MEMB C +ATOM 23856 H14X POPC 126 29.457 -38.821 -0.640 1.00 1.00 MEMB H +ATOM 23857 H14Y POPC 126 30.814 -39.909 -0.105 1.00 1.00 MEMB H +ATOM 23858 C315 POPC 126 28.990 -40.917 -0.542 1.00 1.00 MEMB C +ATOM 23859 H15X POPC 126 28.638 -41.196 -1.558 1.00 1.00 MEMB H +ATOM 23860 H15Y POPC 126 28.091 -40.618 0.036 1.00 1.00 MEMB H +ATOM 23861 C316 POPC 126 29.709 -42.088 0.095 1.00 1.00 MEMB C +ATOM 23862 H16X POPC 126 30.630 -42.392 -0.447 1.00 1.00 MEMB H +ATOM 23863 H16Y POPC 126 29.021 -42.888 -0.029 1.00 1.00 MEMB H +ATOM 23864 H16Z POPC 126 29.868 -42.011 1.186 1.00 1.00 MEMB H +ATOM 23865 N POPC 127 36.727 -32.025 -17.897 1.00 1.00 MEMB N +ATOM 23866 C12 POPC 127 36.822 -33.317 -18.719 1.00 1.00 MEMB C +ATOM 23867 H12A POPC 127 36.248 -33.193 -19.629 1.00 1.00 MEMB H +ATOM 23868 H12B POPC 127 36.422 -34.149 -18.158 1.00 1.00 MEMB H +ATOM 23869 C13 POPC 127 35.302 -31.739 -17.612 1.00 1.00 MEMB C +ATOM 23870 H13A POPC 127 34.846 -32.600 -17.154 1.00 1.00 MEMB H +ATOM 23871 H13B POPC 127 35.240 -30.898 -16.930 1.00 1.00 MEMB H +ATOM 23872 H13C POPC 127 34.758 -31.478 -18.515 1.00 1.00 MEMB H +ATOM 23873 C14 POPC 127 37.500 -32.142 -16.613 1.00 1.00 MEMB C +ATOM 23874 H14A POPC 127 38.551 -32.348 -16.839 1.00 1.00 MEMB H +ATOM 23875 H14B POPC 127 37.498 -31.184 -16.096 1.00 1.00 MEMB H +ATOM 23876 H14C POPC 127 37.130 -32.907 -15.950 1.00 1.00 MEMB H +ATOM 23877 C15 POPC 127 37.322 -30.800 -18.560 1.00 1.00 MEMB C +ATOM 23878 H15A POPC 127 36.800 -30.477 -19.450 1.00 1.00 MEMB H +ATOM 23879 H15B POPC 127 38.330 -31.032 -18.924 1.00 1.00 MEMB H +ATOM 23880 H15C POPC 127 37.419 -29.953 -17.885 1.00 1.00 MEMB H +ATOM 23881 C11 POPC 127 38.187 -33.789 -19.198 1.00 1.00 MEMB C +ATOM 23882 H11A POPC 127 38.122 -34.606 -19.945 1.00 1.00 MEMB H +ATOM 23883 H11B POPC 127 38.798 -34.162 -18.344 1.00 1.00 MEMB H +ATOM 23884 P POPC 127 40.258 -32.610 -20.031 1.00 1.00 MEMB P +ATOM 23885 O13 POPC 127 40.631 -31.198 -20.003 1.00 1.00 MEMB O +ATOM 23886 O14 POPC 127 40.667 -33.373 -21.206 1.00 1.00 MEMB O +ATOM 23887 O12 POPC 127 38.726 -32.688 -19.865 1.00 1.00 MEMB O +ATOM 23888 O11 POPC 127 40.882 -33.265 -18.730 1.00 1.00 MEMB O +ATOM 23889 C1 POPC 127 41.719 -32.418 -17.929 1.00 1.00 MEMB C +ATOM 23890 HA POPC 127 41.520 -31.325 -17.972 1.00 1.00 MEMB H +ATOM 23891 HB POPC 127 42.754 -32.526 -18.308 1.00 1.00 MEMB H 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39.332 -28.941 -14.582 1.00 1.00 MEMB H +ATOM 23908 H2Y POPC 127 40.206 -28.365 -13.056 1.00 1.00 MEMB H +ATOM 23909 C23 POPC 127 39.375 -36.472 -14.786 1.00 1.00 MEMB C +ATOM 23910 H3R POPC 127 40.451 -36.714 -14.624 1.00 1.00 MEMB H +ATOM 23911 H3S POPC 127 38.967 -37.288 -15.429 1.00 1.00 MEMB H +ATOM 23912 C24 POPC 127 38.643 -36.466 -13.435 1.00 1.00 MEMB C +ATOM 23913 H4R POPC 127 38.183 -37.467 -13.352 1.00 1.00 MEMB H +ATOM 23914 H4S POPC 127 37.821 -35.720 -13.434 1.00 1.00 MEMB H +ATOM 23915 C25 POPC 127 39.486 -36.333 -12.150 1.00 1.00 MEMB C +ATOM 23916 H5R POPC 127 40.045 -37.279 -11.964 1.00 1.00 MEMB H +ATOM 23917 H5S POPC 127 38.769 -36.213 -11.305 1.00 1.00 MEMB H +ATOM 23918 C26 POPC 127 40.465 -35.154 -12.141 1.00 1.00 MEMB C +ATOM 23919 H6R POPC 127 39.875 -34.219 -12.231 1.00 1.00 MEMB H +ATOM 23920 H6S POPC 127 41.132 -35.248 -13.029 1.00 1.00 MEMB H +ATOM 23921 C27 POPC 127 41.369 -35.093 -10.895 1.00 1.00 MEMB C +ATOM 23922 H7R POPC 127 42.130 -34.294 -11.057 1.00 1.00 MEMB H +ATOM 23923 H7S POPC 127 41.923 -36.054 -10.815 1.00 1.00 MEMB H +ATOM 23924 C28 POPC 127 40.613 -34.775 -9.591 1.00 1.00 MEMB C +ATOM 23925 H8R POPC 127 39.724 -35.428 -9.479 1.00 1.00 MEMB H +ATOM 23926 H8S POPC 127 40.233 -33.735 -9.692 1.00 1.00 MEMB H +ATOM 23927 C29 POPC 127 41.492 -34.917 -8.377 1.00 1.00 MEMB C +ATOM 23928 H91 POPC 127 41.978 -35.891 -8.226 1.00 1.00 MEMB H +ATOM 23929 C210 POPC 127 41.678 -33.956 -7.470 1.00 1.00 MEMB C +ATOM 23930 H101 POPC 127 42.366 -34.130 -6.625 1.00 1.00 MEMB H +ATOM 23931 C211 POPC 127 41.031 -32.598 -7.532 1.00 1.00 MEMB C +ATOM 23932 H11R POPC 127 39.940 -32.646 -7.748 1.00 1.00 MEMB H +ATOM 23933 H11S POPC 127 41.504 -31.955 -8.312 1.00 1.00 MEMB H +ATOM 23934 C212 POPC 127 41.211 -31.933 -6.178 1.00 1.00 MEMB C +ATOM 23935 H12R POPC 127 42.253 -31.558 -6.230 1.00 1.00 MEMB H +ATOM 23936 H12S POPC 127 41.114 -32.662 -5.334 1.00 1.00 MEMB H +ATOM 23937 C213 POPC 127 40.236 -30.777 -5.930 1.00 1.00 MEMB C +ATOM 23938 H13R POPC 127 39.226 -31.245 -5.872 1.00 1.00 MEMB H +ATOM 23939 H13S POPC 127 40.267 -30.090 -6.798 1.00 1.00 MEMB H +ATOM 23940 C214 POPC 127 40.504 -29.951 -4.658 1.00 1.00 MEMB C +ATOM 23941 H14R POPC 127 40.657 -30.699 -3.853 1.00 1.00 MEMB H +ATOM 23942 H14S POPC 127 39.593 -29.395 -4.355 1.00 1.00 MEMB H +ATOM 23943 C215 POPC 127 41.629 -28.888 -4.848 1.00 1.00 MEMB C +ATOM 23944 H15R POPC 127 41.536 -28.478 -5.874 1.00 1.00 MEMB H +ATOM 23945 H15S POPC 127 42.652 -29.305 -4.799 1.00 1.00 MEMB H +ATOM 23946 C216 POPC 127 41.633 -27.694 -3.873 1.00 1.00 MEMB C +ATOM 23947 H16R POPC 127 41.651 -28.039 -2.819 1.00 1.00 MEMB H +ATOM 23948 H16S POPC 127 40.686 -27.132 -4.011 1.00 1.00 MEMB H +ATOM 23949 C217 POPC 127 42.872 -26.799 -4.087 1.00 1.00 MEMB C +ATOM 23950 H17R POPC 127 42.750 -26.223 -5.030 1.00 1.00 MEMB H +ATOM 23951 H17S POPC 127 43.767 -27.453 -4.224 1.00 1.00 MEMB H +ATOM 23952 C218 POPC 127 43.199 -25.865 -2.918 1.00 1.00 MEMB C +ATOM 23953 H18R POPC 127 43.699 -24.935 -3.263 1.00 1.00 MEMB H +ATOM 23954 H18S POPC 127 43.894 -26.390 -2.228 1.00 1.00 MEMB H +ATOM 23955 H18T POPC 127 42.287 -25.598 -2.344 1.00 1.00 MEMB H +ATOM 23956 C33 POPC 127 39.072 -30.334 -12.868 1.00 1.00 MEMB C +ATOM 23957 H3X POPC 127 38.946 -31.277 -13.466 1.00 1.00 MEMB H +ATOM 23958 H3Y POPC 127 38.084 -29.856 -12.768 1.00 1.00 MEMB H +ATOM 23959 C34 POPC 127 39.636 -30.728 -11.489 1.00 1.00 MEMB C +ATOM 23960 H4X POPC 127 39.798 -29.809 -10.888 1.00 1.00 MEMB H +ATOM 23961 H4Y POPC 127 40.632 -31.235 -11.555 1.00 1.00 MEMB H +ATOM 23962 C35 POPC 127 38.696 -31.691 -10.750 1.00 1.00 MEMB C +ATOM 23963 H5X POPC 127 39.093 -31.842 -9.724 1.00 1.00 MEMB H +ATOM 23964 H5Y POPC 127 38.739 -32.677 -11.264 1.00 1.00 MEMB H +ATOM 23965 C36 POPC 127 37.225 -31.235 -10.709 1.00 1.00 MEMB C +ATOM 23966 H6X POPC 127 36.885 -31.037 -11.750 1.00 1.00 MEMB H +ATOM 23967 H6Y POPC 127 37.134 -30.280 -10.150 1.00 1.00 MEMB H +ATOM 23968 C37 POPC 127 36.239 -32.298 -10.187 1.00 1.00 MEMB C +ATOM 23969 H7X POPC 127 36.301 -33.154 -10.897 1.00 1.00 MEMB H +ATOM 23970 H7Y POPC 127 35.207 -31.884 -10.251 1.00 1.00 MEMB H +ATOM 23971 C38 POPC 127 36.493 -32.824 -8.763 1.00 1.00 MEMB C +ATOM 23972 H8X POPC 127 36.042 -32.123 -8.027 1.00 1.00 MEMB H +ATOM 23973 H8Y POPC 127 37.583 -32.852 -8.560 1.00 1.00 MEMB H +ATOM 23974 C39 POPC 127 35.945 -34.248 -8.529 1.00 1.00 MEMB C +ATOM 23975 H9X POPC 127 36.436 -34.955 -9.237 1.00 1.00 MEMB H +ATOM 23976 H9Y POPC 127 34.857 -34.250 -8.765 1.00 1.00 MEMB H +ATOM 23977 C310 POPC 127 36.169 -34.750 -7.082 1.00 1.00 MEMB C +ATOM 23978 H10X POPC 127 35.491 -35.613 -6.904 1.00 1.00 MEMB H +ATOM 23979 H10Y POPC 127 35.865 -33.931 -6.396 1.00 1.00 MEMB H +ATOM 23980 C311 POPC 127 37.636 -35.159 -6.811 1.00 1.00 MEMB C +ATOM 23981 H11X POPC 127 38.295 -34.403 -7.290 1.00 1.00 MEMB H +ATOM 23982 H11Y POPC 127 37.831 -36.128 -7.326 1.00 1.00 MEMB H +ATOM 23983 C312 POPC 127 38.124 -35.342 -5.350 1.00 1.00 MEMB C +ATOM 23984 H12X POPC 127 39.235 -35.452 -5.418 1.00 1.00 MEMB H +ATOM 23985 H12Y POPC 127 37.736 -36.299 -4.943 1.00 1.00 MEMB H +ATOM 23986 C313 POPC 127 37.845 -34.221 -4.330 1.00 1.00 MEMB C +ATOM 23987 H13X POPC 127 37.475 -33.308 -4.841 1.00 1.00 MEMB H +ATOM 23988 H13Y POPC 127 38.811 -33.941 -3.845 1.00 1.00 MEMB H +ATOM 23989 C314 POPC 127 36.866 -34.625 -3.209 1.00 1.00 MEMB C +ATOM 23990 H14X POPC 127 36.960 -35.701 -2.942 1.00 1.00 MEMB H +ATOM 23991 H14Y POPC 127 35.829 -34.471 -3.584 1.00 1.00 MEMB H +ATOM 23992 C315 POPC 127 37.047 -33.777 -1.940 1.00 1.00 MEMB C +ATOM 23993 H15X POPC 127 36.082 -33.776 -1.397 1.00 1.00 MEMB H +ATOM 23994 H15Y POPC 127 37.245 -32.730 -2.256 1.00 1.00 MEMB H +ATOM 23995 C316 POPC 127 38.159 -34.224 -0.981 1.00 1.00 MEMB C +ATOM 23996 H16X POPC 127 37.896 -35.172 -0.463 1.00 1.00 MEMB H +ATOM 23997 H16Y POPC 127 38.323 -33.440 -0.209 1.00 1.00 MEMB H +ATOM 23998 H16Z POPC 127 39.106 -34.378 -1.540 1.00 1.00 MEMB H +ATOM 23999 N POPC 128 -33.749 39.325 -20.688 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-34.585 40.293 -13.944 1.00 1.00 MEMB O +ATOM 24031 C22 POPC 128 -33.274 38.477 -13.133 1.00 1.00 MEMB C +ATOM 24032 H2R POPC 128 -32.309 38.595 -13.666 1.00 1.00 MEMB H +ATOM 24033 H2S POPC 128 -33.511 37.403 -13.014 1.00 1.00 MEMB H +ATOM 24034 C3 POPC 128 -37.408 37.756 -14.884 1.00 1.00 MEMB C +ATOM 24035 HX POPC 128 -37.130 36.726 -15.179 1.00 1.00 MEMB H +ATOM 24036 HY POPC 128 -38.334 38.027 -15.444 1.00 1.00 MEMB H +ATOM 24037 O31 POPC 128 -37.656 37.728 -13.461 1.00 1.00 MEMB O +ATOM 24038 C31 POPC 128 -38.321 38.815 -13.066 1.00 1.00 MEMB C +ATOM 24039 O32 POPC 128 -38.704 39.705 -13.791 1.00 1.00 MEMB O +ATOM 24040 C32 POPC 128 -38.430 38.887 -11.578 1.00 1.00 MEMB C +ATOM 24041 H2X POPC 128 -37.405 38.963 -11.176 1.00 1.00 MEMB H +ATOM 24042 H2Y POPC 128 -38.920 37.984 -11.194 1.00 1.00 MEMB H +ATOM 24043 C23 POPC 128 -33.238 39.223 -11.787 1.00 1.00 MEMB C +ATOM 24044 H3R POPC 128 -33.243 40.327 -11.954 1.00 1.00 MEMB H +ATOM 24045 H3S POPC 128 -32.291 39.038 -11.261 1.00 1.00 MEMB H +ATOM 24046 C24 POPC 128 -34.411 38.837 -10.877 1.00 1.00 MEMB C +ATOM 24047 H4R POPC 128 -35.350 39.125 -11.398 1.00 1.00 MEMB H +ATOM 24048 H4S POPC 128 -34.338 39.448 -9.951 1.00 1.00 MEMB H +ATOM 24049 C25 POPC 128 -34.475 37.354 -10.479 1.00 1.00 MEMB C +ATOM 24050 H5R POPC 128 -33.482 36.870 -10.534 1.00 1.00 MEMB H +ATOM 24051 H5S POPC 128 -35.131 36.796 -11.185 1.00 1.00 MEMB H +ATOM 24052 C26 POPC 128 -34.990 37.140 -9.055 1.00 1.00 MEMB C +ATOM 24053 H6R POPC 128 -35.954 37.689 -8.949 1.00 1.00 MEMB H +ATOM 24054 H6S POPC 128 -34.290 37.552 -8.295 1.00 1.00 MEMB H +ATOM 24055 C27 POPC 128 -35.176 35.644 -8.793 1.00 1.00 MEMB C +ATOM 24056 H7R POPC 128 -34.240 35.073 -8.936 1.00 1.00 MEMB H +ATOM 24057 H7S POPC 128 -35.783 35.258 -9.621 1.00 1.00 MEMB H +ATOM 24058 C28 POPC 128 -35.699 35.330 -7.387 1.00 1.00 MEMB C +ATOM 24059 H8R POPC 128 -34.887 35.503 -6.667 1.00 1.00 MEMB H +ATOM 24060 H8S POPC 128 -35.918 34.251 -7.281 1.00 1.00 MEMB H +ATOM 24061 C29 POPC 128 -36.905 36.119 -7.010 1.00 1.00 MEMB C +ATOM 24062 H91 POPC 128 -37.782 35.909 -7.635 1.00 1.00 MEMB H +ATOM 24063 C210 POPC 128 -37.011 36.975 -5.988 1.00 1.00 MEMB C +ATOM 24064 H101 POPC 128 -38.008 37.203 -5.620 1.00 1.00 MEMB H +ATOM 24065 C211 POPC 128 -35.989 37.357 -4.965 1.00 1.00 MEMB C +ATOM 24066 H11R POPC 128 -35.777 38.441 -4.969 1.00 1.00 MEMB H +ATOM 24067 H11S POPC 128 -35.080 36.737 -5.094 1.00 1.00 MEMB H +ATOM 24068 C212 POPC 128 -36.441 37.048 -3.554 1.00 1.00 MEMB C +ATOM 24069 H12R POPC 128 -37.144 37.797 -3.116 1.00 1.00 MEMB H +ATOM 24070 H12S POPC 128 -35.537 36.964 -2.928 1.00 1.00 MEMB H +ATOM 24071 C213 POPC 128 -37.176 35.767 -3.608 1.00 1.00 MEMB C +ATOM 24072 H13R POPC 128 -36.677 34.938 -4.174 1.00 1.00 MEMB H +ATOM 24073 H13S POPC 128 -38.122 36.078 -4.095 1.00 1.00 MEMB H +ATOM 24074 C214 POPC 128 -37.545 35.220 -2.286 1.00 1.00 MEMB C +ATOM 24075 H14R POPC 128 -36.732 34.549 -2.160 1.00 1.00 MEMB H +ATOM 24076 H14S POPC 128 -38.060 34.289 -2.351 1.00 1.00 MEMB H +ATOM 24077 C215 POPC 128 -38.102 36.235 -1.276 1.00 1.00 MEMB C +ATOM 24078 H15R POPC 128 -39.045 36.541 -1.761 1.00 1.00 MEMB H +ATOM 24079 H15S POPC 128 -37.470 37.123 -1.138 1.00 1.00 MEMB H +ATOM 24080 C216 POPC 128 -38.480 35.755 0.105 1.00 1.00 MEMB C +ATOM 24081 H16R POPC 128 -37.908 35.365 0.808 1.00 1.00 MEMB H +ATOM 24082 H16S POPC 128 -38.942 34.750 0.107 1.00 1.00 MEMB H +ATOM 24083 C217 POPC 128 -38.213 36.474 1.428 1.00 1.00 MEMB C +ATOM 24084 H17R POPC 128 -37.204 36.951 1.631 1.00 1.00 MEMB H +ATOM 24085 H17S POPC 128 -38.848 35.960 2.212 1.00 1.00 MEMB H +ATOM 24086 C218 POPC 128 -38.767 37.576 1.674 1.00 1.00 MEMB C +ATOM 24087 H18R POPC 128 -38.727 37.818 0.604 1.00 1.00 MEMB H +ATOM 24088 H18S POPC 128 -39.538 37.591 2.498 1.00 1.00 MEMB H +ATOM 24089 H18T POPC 128 -39.802 37.526 1.540 1.00 1.00 MEMB H +ATOM 24090 C33 POPC 128 -39.242 40.145 -11.242 1.00 1.00 MEMB C +ATOM 24091 H3X POPC 128 -40.270 40.030 -11.675 1.00 1.00 MEMB H +ATOM 24092 H3Y POPC 128 -38.754 41.050 -11.658 1.00 1.00 MEMB H +ATOM 24093 C34 POPC 128 -39.412 40.298 -9.754 1.00 1.00 MEMB C +ATOM 24094 H4X POPC 128 -40.038 39.406 -9.606 1.00 1.00 MEMB H +ATOM 24095 H4Y POPC 128 -40.095 41.119 -9.453 1.00 1.00 MEMB H +ATOM 24096 C35 POPC 128 -38.094 40.301 -8.933 1.00 1.00 MEMB C +ATOM 24097 H5X POPC 128 -37.419 39.494 -9.259 1.00 1.00 MEMB H +ATOM 24098 H5Y POPC 128 -38.137 40.112 -7.835 1.00 1.00 MEMB H +ATOM 24099 C36 POPC 128 -37.458 41.648 -9.039 1.00 1.00 MEMB C +ATOM 24100 H6X POPC 128 -38.212 42.455 -8.940 1.00 1.00 MEMB H +ATOM 24101 H6Y POPC 128 -37.043 41.649 -10.072 1.00 1.00 MEMB H +ATOM 24102 C37 POPC 128 -36.337 41.820 -8.041 1.00 1.00 MEMB C +ATOM 24103 H7X POPC 128 -35.975 40.809 -7.732 1.00 1.00 MEMB H +ATOM 24104 H7Y POPC 128 -36.658 42.353 -7.119 1.00 1.00 MEMB H +ATOM 24105 C38 POPC 128 -35.241 42.580 -8.751 1.00 1.00 MEMB C +ATOM 24106 H8X POPC 128 -35.628 43.538 -9.168 1.00 1.00 MEMB H +ATOM 24107 H8Y POPC 128 -34.889 41.976 -9.624 1.00 1.00 MEMB H +ATOM 24108 C39 POPC 128 -34.043 42.809 -7.856 1.00 1.00 MEMB C +ATOM 24109 H9X POPC 128 -34.173 43.700 -7.207 1.00 1.00 MEMB H +ATOM 24110 H9Y POPC 128 -33.242 42.939 -8.587 1.00 1.00 MEMB H +ATOM 24111 C310 POPC 128 -33.610 41.572 -7.097 1.00 1.00 MEMB C +ATOM 24112 H10X POPC 128 -33.823 40.711 -7.777 1.00 1.00 MEMB H +ATOM 24113 H10Y POPC 128 -34.217 41.474 -6.174 1.00 1.00 MEMB H +ATOM 24114 C311 POPC 128 -32.120 41.473 -6.765 1.00 1.00 MEMB C +ATOM 24115 H11X POPC 128 -31.855 42.192 -5.962 1.00 1.00 MEMB H +ATOM 24116 H11Y POPC 128 -31.497 41.722 -7.657 1.00 1.00 MEMB H +ATOM 24117 C312 POPC 128 -31.834 40.016 -6.373 1.00 1.00 MEMB C +ATOM 24118 H12X POPC 128 -30.746 39.847 -6.244 1.00 1.00 MEMB H +ATOM 24119 H12Y POPC 128 -32.168 39.399 -7.244 1.00 1.00 MEMB H +ATOM 24120 C313 POPC 128 -32.606 39.509 -5.135 1.00 1.00 MEMB C +ATOM 24121 H13X POPC 128 -32.368 38.431 -5.008 1.00 1.00 MEMB H +ATOM 24122 H13Y POPC 128 -33.703 39.572 -5.316 1.00 1.00 MEMB H +ATOM 24123 C314 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1.00 1.00 MEMB H +ATOM 24139 H13B POPC 129 37.757 35.410 -17.796 1.00 1.00 MEMB H +ATOM 24140 H13C POPC 129 37.764 37.186 -17.805 1.00 1.00 MEMB H +ATOM 24141 C14 POPC 129 38.412 35.193 -20.431 1.00 1.00 MEMB C +ATOM 24142 H14A POPC 129 38.556 34.262 -19.897 1.00 1.00 MEMB H +ATOM 24143 H14B POPC 129 37.368 35.183 -20.755 1.00 1.00 MEMB H +ATOM 24144 H14C POPC 129 38.996 35.200 -21.343 1.00 1.00 MEMB H +ATOM 24145 C15 POPC 129 40.071 36.432 -19.070 1.00 1.00 MEMB C +ATOM 24146 H15A POPC 129 40.440 37.459 -19.013 1.00 1.00 MEMB H +ATOM 24147 H15B POPC 129 40.719 35.871 -19.727 1.00 1.00 MEMB H +ATOM 24148 H15C POPC 129 40.120 36.048 -18.065 1.00 1.00 MEMB H +ATOM 24149 C11 POPC 129 38.628 38.851 -19.456 1.00 1.00 MEMB C +ATOM 24150 H11A POPC 129 38.422 39.512 -20.308 1.00 1.00 MEMB H +ATOM 24151 H11B POPC 129 39.671 39.015 -19.140 1.00 1.00 MEMB H +ATOM 24152 P POPC 129 36.323 39.633 -18.424 1.00 1.00 MEMB P +ATOM 24153 O13 POPC 129 35.715 38.940 -19.573 1.00 1.00 MEMB O +ATOM 24154 O14 POPC 129 36.376 41.110 -18.430 1.00 1.00 MEMB O +ATOM 24155 O12 POPC 129 37.798 39.068 -18.316 1.00 1.00 MEMB O +ATOM 24156 O11 POPC 129 35.646 39.149 -17.111 1.00 1.00 MEMB O +ATOM 24157 C1 POPC 129 35.724 39.831 -15.871 1.00 1.00 MEMB C +ATOM 24158 HA POPC 129 35.052 39.291 -15.174 1.00 1.00 MEMB H +ATOM 24159 HB POPC 129 35.344 40.870 -15.922 1.00 1.00 MEMB H +ATOM 24160 C2 POPC 129 37.108 39.676 -15.241 1.00 1.00 MEMB C +ATOM 24161 HS POPC 129 37.879 40.177 -15.879 1.00 1.00 MEMB H +ATOM 24162 O21 POPC 129 37.264 38.240 -15.213 1.00 1.00 MEMB O +ATOM 24163 C21 POPC 129 38.460 37.858 -14.967 1.00 1.00 MEMB C +ATOM 24164 O22 POPC 129 39.399 38.566 -14.694 1.00 1.00 MEMB O +ATOM 24165 C22 POPC 129 38.620 36.368 -15.154 1.00 1.00 MEMB C +ATOM 24166 H2R POPC 129 39.580 36.260 -15.712 1.00 1.00 MEMB H +ATOM 24167 H2S POPC 129 37.789 35.955 -15.745 1.00 1.00 MEMB H +ATOM 24168 C3 POPC 129 37.163 40.346 -13.843 1.00 1.00 MEMB C +ATOM 24169 HX POPC 129 36.947 41.421 -13.983 1.00 1.00 MEMB H 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-11.638 1.00 1.00 MEMB H +ATOM 24186 C26 POPC 129 38.624 34.417 -11.010 1.00 1.00 MEMB C +ATOM 24187 H6R POPC 129 39.392 34.761 -11.691 1.00 1.00 MEMB H +ATOM 24188 H6S POPC 129 38.938 33.516 -10.444 1.00 1.00 MEMB H +ATOM 24189 C27 POPC 129 38.241 35.608 -10.134 1.00 1.00 MEMB C +ATOM 24190 H7R POPC 129 37.265 35.296 -9.709 1.00 1.00 MEMB H +ATOM 24191 H7S POPC 129 38.171 36.508 -10.782 1.00 1.00 MEMB H +ATOM 24192 C28 POPC 129 39.091 36.001 -8.909 1.00 1.00 MEMB C +ATOM 24193 H8R POPC 129 39.403 35.080 -8.409 1.00 1.00 MEMB H +ATOM 24194 H8S POPC 129 38.452 36.487 -8.152 1.00 1.00 MEMB H +ATOM 24195 C29 POPC 129 40.351 36.773 -9.110 1.00 1.00 MEMB C +ATOM 24196 H91 POPC 129 40.894 36.560 -10.033 1.00 1.00 MEMB H +ATOM 24197 C210 POPC 129 40.903 37.630 -8.283 1.00 1.00 MEMB C +ATOM 24198 H101 POPC 129 41.961 37.882 -8.457 1.00 1.00 MEMB H +ATOM 24199 C211 POPC 129 40.341 38.026 -6.975 1.00 1.00 MEMB C +ATOM 24200 H11R POPC 129 41.107 38.395 -6.278 1.00 1.00 MEMB H +ATOM 24201 H11S POPC 129 39.736 37.210 -6.533 1.00 1.00 MEMB H +ATOM 24202 C212 POPC 129 39.616 39.325 -7.244 1.00 1.00 MEMB C +ATOM 24203 H12R POPC 129 38.841 39.257 -8.032 1.00 1.00 MEMB H +ATOM 24204 H12S POPC 129 40.296 40.129 -7.512 1.00 1.00 MEMB H +ATOM 24205 C213 POPC 129 39.239 40.073 -6.029 1.00 1.00 MEMB C +ATOM 24206 H13R POPC 129 38.738 40.996 -6.413 1.00 1.00 MEMB H +ATOM 24207 H13S POPC 129 40.141 40.380 -5.443 1.00 1.00 MEMB H +ATOM 24208 C214 POPC 129 38.325 39.174 -5.300 1.00 1.00 MEMB C +ATOM 24209 H14R POPC 129 38.845 38.328 -4.796 1.00 1.00 MEMB H +ATOM 24210 H14S POPC 129 37.634 38.718 -6.056 1.00 1.00 MEMB H +ATOM 24211 C215 POPC 129 37.544 40.033 -4.353 1.00 1.00 MEMB C +ATOM 24212 H15R POPC 129 36.790 39.284 -4.109 1.00 1.00 MEMB H +ATOM 24213 H15S POPC 129 37.090 40.885 -4.910 1.00 1.00 MEMB H +ATOM 24214 C216 POPC 129 38.324 40.435 -3.095 1.00 1.00 MEMB C +ATOM 24215 H16R POPC 129 39.231 41.003 -3.403 1.00 1.00 MEMB H +ATOM 24216 H16S POPC 129 38.643 39.469 -2.651 1.00 1.00 MEMB H +ATOM 24217 C217 POPC 129 37.625 41.256 -1.981 1.00 1.00 MEMB C +ATOM 24218 H17R POPC 129 37.306 42.236 -2.409 1.00 1.00 MEMB H +ATOM 24219 H17S POPC 129 38.349 41.448 -1.166 1.00 1.00 MEMB H +ATOM 24220 C218 POPC 129 36.429 40.649 -1.276 1.00 1.00 MEMB C +ATOM 24221 H18R POPC 129 35.597 41.229 -1.714 1.00 1.00 MEMB H +ATOM 24222 H18S POPC 129 36.281 40.841 -0.205 1.00 1.00 MEMB H +ATOM 24223 H18T POPC 129 36.360 39.547 -1.438 1.00 1.00 MEMB H +ATOM 24224 C33 POPC 129 35.581 38.111 -10.014 1.00 1.00 MEMB C +ATOM 24225 H3X POPC 129 35.984 38.847 -9.275 1.00 1.00 MEMB H +ATOM 24226 H3Y POPC 129 36.323 37.318 -10.222 1.00 1.00 MEMB H +ATOM 24227 C34 POPC 129 34.464 37.434 -9.312 1.00 1.00 MEMB C +ATOM 24228 H4X POPC 129 34.087 36.599 -9.953 1.00 1.00 MEMB H +ATOM 24229 H4Y POPC 129 33.581 38.115 -9.233 1.00 1.00 MEMB H +ATOM 24230 C35 POPC 129 35.130 36.969 -7.960 1.00 1.00 MEMB C +ATOM 24231 H5X POPC 129 35.089 37.827 -7.251 1.00 1.00 MEMB H +ATOM 24232 H5Y POPC 129 36.144 36.567 -8.057 1.00 1.00 MEMB H +ATOM 24233 C36 POPC 129 34.435 35.709 -7.510 1.00 1.00 MEMB C +ATOM 24234 H6X POPC 129 34.007 35.228 -8.382 1.00 1.00 MEMB H +ATOM 24235 H6Y POPC 129 33.676 36.454 -7.631 1.00 1.00 MEMB H +ATOM 24236 C37 POPC 129 34.352 34.924 -6.088 1.00 1.00 MEMB C +ATOM 24237 H7X POPC 129 34.673 33.894 -6.242 1.00 1.00 MEMB H +ATOM 24238 H7Y POPC 129 33.336 34.713 -5.663 1.00 1.00 MEMB H +ATOM 24239 C38 POPC 129 34.885 35.600 -4.848 1.00 1.00 MEMB C +ATOM 24240 H8X POPC 129 34.734 36.581 -5.189 1.00 1.00 MEMB H +ATOM 24241 H8Y POPC 129 35.960 35.585 -4.941 1.00 1.00 MEMB H +ATOM 24242 C39 POPC 129 34.233 35.376 -3.439 1.00 1.00 MEMB C +ATOM 24243 H9X POPC 129 34.235 34.283 -3.233 1.00 1.00 MEMB H +ATOM 24244 H9Y POPC 129 33.202 35.762 -3.248 1.00 1.00 MEMB H +ATOM 24245 C310 POPC 129 35.058 35.949 -2.316 1.00 1.00 MEMB C +ATOM 24246 H10X POPC 129 34.713 35.455 -1.378 1.00 1.00 MEMB H +ATOM 24247 H10Y POPC 129 34.989 37.053 -2.144 1.00 1.00 MEMB H +ATOM 24248 C311 POPC 129 36.491 35.581 -2.510 1.00 1.00 MEMB C +ATOM 24249 H11X POPC 129 36.977 35.911 -3.458 1.00 1.00 MEMB H +ATOM 24250 H11Y POPC 129 36.695 34.499 -2.360 1.00 1.00 MEMB H +ATOM 24251 C312 POPC 129 37.180 36.400 -1.509 1.00 1.00 MEMB C +ATOM 24252 H12X POPC 129 37.212 37.439 -1.900 1.00 1.00 MEMB H +ATOM 24253 H12Y POPC 129 38.183 35.942 -1.649 1.00 1.00 MEMB H +ATOM 24254 C313 POPC 129 36.633 36.347 -0.028 1.00 1.00 MEMB C +ATOM 24255 H13X POPC 129 36.832 35.251 0.131 1.00 1.00 MEMB H +ATOM 24256 H13Y POPC 129 35.579 36.312 0.043 1.00 1.00 MEMB H +ATOM 24257 C314 POPC 129 37.078 37.250 1.275 1.00 1.00 MEMB C +ATOM 24258 H14X POPC 129 38.098 37.522 1.540 1.00 1.00 MEMB H +ATOM 24259 H14Y POPC 129 37.368 36.599 2.098 1.00 1.00 MEMB H +ATOM 24260 C315 POPC 129 36.936 38.726 1.484 1.00 1.00 MEMB C +ATOM 24261 H15X POPC 129 35.946 39.028 1.219 1.00 1.00 MEMB H +ATOM 24262 H15Y POPC 129 37.532 39.257 0.727 1.00 1.00 MEMB H +ATOM 24263 C316 POPC 129 37.397 39.058 2.927 1.00 1.00 MEMB C +ATOM 24264 H16X POPC 129 37.499 40.141 3.064 1.00 1.00 MEMB H +ATOM 24265 H16Y POPC 129 38.359 38.582 3.174 1.00 1.00 MEMB H +ATOM 24266 H16Z POPC 129 36.868 38.578 3.744 1.00 1.00 MEMB H +TER +ATOM 24267 OH2 TIP3 1 -28.322 -30.034 27.074 1.00 0.00 TIP3 O +ATOM 24268 H1 TIP3 1 -28.167 -29.081 26.895 1.00 0.00 TIP3 H +ATOM 24269 H2 TIP3 1 -28.865 -30.292 26.311 1.00 0.00 TIP3 H +ATOM 24270 OH2 TIP3 2 -29.035 -30.885 30.593 1.00 0.00 TIP3 O +ATOM 24271 H1 TIP3 2 -29.128 -31.488 31.369 1.00 0.00 TIP3 H +ATOM 24272 H2 TIP3 2 -29.161 -31.463 29.835 1.00 0.00 TIP3 H +ATOM 24273 OH2 TIP3 3 -36.884 -31.163 31.967 1.00 0.00 TIP3 O +ATOM 24274 H1 TIP3 3 -36.908 -31.792 32.716 1.00 0.00 TIP3 H +ATOM 24275 H2 TIP3 3 -36.266 -30.520 32.341 1.00 0.00 TIP3 H +ATOM 24276 OH2 TIP3 4 -25.676 -27.865 28.774 1.00 0.00 TIP3 O +ATOM 24277 H1 TIP3 4 -26.025 -28.589 29.301 1.00 0.00 TIP3 H +ATOM 24278 H2 TIP3 4 -25.625 -27.150 29.434 1.00 0.00 TIP3 H +ATOM 24279 OH2 TIP3 5 -36.138 -26.644 30.555 1.00 0.00 TIP3 O +ATOM 24280 H1 TIP3 5 -36.342 -27.525 30.176 1.00 0.00 TIP3 H +ATOM 24281 H2 TIP3 5 -35.168 -26.763 30.581 1.00 0.00 TIP3 H +ATOM 24282 OH2 TIP3 6 -39.311 -33.177 25.899 1.00 0.00 TIP3 O +ATOM 24283 H1 TIP3 6 -39.588 -32.260 25.687 1.00 0.00 TIP3 H +ATOM 24284 H2 TIP3 6 -39.944 -33.723 25.426 1.00 0.00 TIP3 H +ATOM 24285 OH2 TIP3 7 -38.779 -31.007 28.161 1.00 0.00 TIP3 O +ATOM 24286 H1 TIP3 7 -38.327 -31.774 28.587 1.00 0.00 TIP3 H +ATOM 24287 H2 TIP3 7 -38.101 -30.713 27.530 1.00 0.00 TIP3 H +ATOM 24288 OH2 TIP3 8 -28.534 -22.683 29.007 1.00 0.00 TIP3 O +ATOM 24289 H1 TIP3 8 -27.892 -23.358 28.678 1.00 0.00 TIP3 H +ATOM 24290 H2 TIP3 8 -28.776 -23.075 29.849 1.00 0.00 TIP3 H +ATOM 24291 OH2 TIP3 9 -30.943 -28.484 31.019 1.00 0.00 TIP3 O +ATOM 24292 H1 TIP3 9 -30.444 -28.820 30.283 1.00 0.00 TIP3 H +ATOM 24293 H2 TIP3 9 -30.183 -28.187 31.566 1.00 0.00 TIP3 H +ATOM 24294 OH2 TIP3 10 -22.237 -36.828 31.649 1.00 0.00 TIP3 O +ATOM 24295 H1 TIP3 10 -22.266 -36.148 32.362 1.00 0.00 TIP3 H +ATOM 24296 H2 TIP3 10 -21.938 -36.306 30.896 1.00 0.00 TIP3 H +ATOM 24297 OH2 TIP3 11 -27.820 -33.948 31.278 1.00 0.00 TIP3 O +ATOM 24298 H1 TIP3 11 -27.613 -34.908 31.296 1.00 0.00 TIP3 H +ATOM 24299 H2 TIP3 11 -27.872 -33.824 30.316 1.00 0.00 TIP3 H +ATOM 24300 OH2 TIP3 12 -34.762 -35.846 28.472 1.00 0.00 TIP3 O +ATOM 24301 H1 TIP3 12 -34.588 -35.073 27.904 1.00 0.00 TIP3 H +ATOM 24302 H2 TIP3 12 -34.980 -36.518 27.768 1.00 0.00 TIP3 H +ATOM 24303 OH2 TIP3 13 -26.940 -35.811 26.819 1.00 0.00 TIP3 O +ATOM 24304 H1 TIP3 13 -26.303 -36.082 27.518 1.00 0.00 TIP3 H +ATOM 24305 H2 TIP3 13 -26.383 -35.187 26.324 1.00 0.00 TIP3 H +ATOM 24306 OH2 TIP3 14 -37.982 -33.354 29.167 1.00 0.00 TIP3 O +ATOM 24307 H1 TIP3 14 -37.405 -33.959 29.665 1.00 0.00 TIP3 H +ATOM 24308 H2 TIP3 14 -37.819 -33.749 28.287 1.00 0.00 TIP3 H +ATOM 24309 OH2 TIP3 15 -33.026 -32.020 28.520 1.00 0.00 TIP3 O +ATOM 24310 H1 TIP3 15 -32.420 -32.711 28.844 1.00 0.00 TIP3 H +ATOM 24311 H2 TIP3 15 -33.532 -32.588 27.893 1.00 0.00 TIP3 H +ATOM 24312 OH2 TIP3 16 -21.829 -35.334 33.937 1.00 0.00 TIP3 O +ATOM 24313 H1 TIP3 16 -22.485 -34.618 33.773 1.00 0.00 TIP3 H +ATOM 24314 H2 TIP3 16 -21.952 -35.429 34.899 1.00 0.00 TIP3 H +ATOM 24315 OH2 TIP3 17 -35.727 -36.884 32.499 1.00 0.00 TIP3 O +ATOM 24316 H1 TIP3 17 -36.046 -36.344 31.752 1.00 0.00 TIP3 H +ATOM 24317 H2 TIP3 17 -36.385 -36.671 33.201 1.00 0.00 TIP3 H +ATOM 24318 OH2 TIP3 18 -28.560 -27.493 26.057 1.00 0.00 TIP3 O +ATOM 24319 H1 TIP3 18 -28.753 -27.665 25.114 1.00 0.00 TIP3 H +ATOM 24320 H2 TIP3 18 -28.804 -26.539 26.124 1.00 0.00 TIP3 H +ATOM 24321 OH2 TIP3 19 -33.282 -29.289 32.559 1.00 0.00 TIP3 O +ATOM 24322 H1 TIP3 19 -33.957 -28.744 33.042 1.00 0.00 TIP3 H +ATOM 24323 H2 TIP3 19 -32.569 -28.644 32.480 1.00 0.00 TIP3 H +ATOM 24324 OH2 TIP3 20 -25.164 -36.375 28.825 1.00 0.00 TIP3 O +ATOM 24325 H1 TIP3 20 -25.338 -37.201 29.300 1.00 0.00 TIP3 H +ATOM 24326 H2 TIP3 20 -24.462 -35.998 29.376 1.00 0.00 TIP3 H +ATOM 24327 OH2 TIP3 21 -36.185 -35.119 30.554 1.00 0.00 TIP3 O +ATOM 24328 H1 TIP3 21 -35.570 -34.431 30.894 1.00 0.00 TIP3 H +ATOM 24329 H2 TIP3 21 -35.670 -35.485 29.784 1.00 0.00 TIP3 H +ATOM 24330 OH2 TIP3 22 -34.726 -27.322 33.502 1.00 0.00 TIP3 O +ATOM 24331 H1 TIP3 22 -34.767 -26.396 33.232 1.00 0.00 TIP3 H +ATOM 24332 H2 TIP3 22 -35.567 -27.421 33.994 1.00 0.00 TIP3 H +ATOM 24333 OH2 TIP3 23 -38.614 -27.621 24.281 1.00 0.00 TIP3 O +ATOM 24334 H1 TIP3 23 -39.084 -27.320 23.514 1.00 0.00 TIP3 H +ATOM 24335 H2 TIP3 23 -38.644 -26.872 24.905 1.00 0.00 TIP3 H +ATOM 24336 OH2 TIP3 24 -25.145 -26.006 31.126 1.00 0.00 TIP3 O +ATOM 24337 H1 TIP3 24 -26.114 -25.882 31.236 1.00 0.00 TIP3 H +ATOM 24338 H2 TIP3 24 -24.870 -25.102 30.887 1.00 0.00 TIP3 H +ATOM 24339 OH2 TIP3 25 -24.670 -37.626 32.630 1.00 0.00 TIP3 O +ATOM 24340 H1 TIP3 25 -25.507 -37.224 32.369 1.00 0.00 TIP3 H +ATOM 24341 H2 TIP3 25 -24.077 -37.373 31.908 1.00 0.00 TIP3 H +ATOM 24342 OH2 TIP3 26 -31.825 -39.591 29.914 1.00 0.00 TIP3 O +ATOM 24343 H1 TIP3 26 -31.934 -40.525 30.097 1.00 0.00 TIP3 H +ATOM 24344 H2 TIP3 26 -32.672 -39.242 30.257 1.00 0.00 TIP3 H +ATOM 24345 OH2 TIP3 27 -26.864 -24.227 27.681 1.00 0.00 TIP3 O +ATOM 24346 H1 TIP3 27 -26.461 -24.969 27.179 1.00 0.00 TIP3 H +ATOM 24347 H2 TIP3 27 -26.351 -23.469 27.326 1.00 0.00 TIP3 H +ATOM 24348 OH2 TIP3 28 -25.655 -26.272 26.268 1.00 0.00 TIP3 O +ATOM 24349 H1 TIP3 28 -25.885 -26.935 25.592 1.00 0.00 TIP3 H +ATOM 24350 H2 TIP3 28 -25.609 -26.837 27.056 1.00 0.00 TIP3 H +ATOM 24351 OH2 TIP3 29 -24.062 -27.685 34.725 1.00 0.00 TIP3 O +ATOM 24352 H1 TIP3 29 -23.917 -28.375 34.036 1.00 0.00 TIP3 H +ATOM 24353 H2 TIP3 29 -23.820 -26.871 34.238 1.00 0.00 TIP3 H +ATOM 24354 OH2 TIP3 30 -29.529 -30.809 24.551 1.00 0.00 TIP3 O +ATOM 24355 H1 TIP3 30 -30.246 -30.235 24.197 1.00 0.00 TIP3 H +ATOM 24356 H2 TIP3 30 -28.841 -30.694 23.889 1.00 0.00 TIP3 H +ATOM 24357 OH2 TIP3 31 -22.157 -31.373 32.709 1.00 0.00 TIP3 O +ATOM 24358 H1 TIP3 31 -22.778 -30.623 32.779 1.00 0.00 TIP3 H +ATOM 24359 H2 TIP3 31 -21.630 -31.099 31.938 1.00 0.00 TIP3 H +ATOM 24360 OH2 TIP3 32 -26.000 -30.511 25.461 1.00 0.00 TIP3 O +ATOM 24361 H1 TIP3 32 -26.806 -30.410 25.987 1.00 0.00 TIP3 H +ATOM 24362 H2 TIP3 32 -25.590 -31.288 25.877 1.00 0.00 TIP3 H +ATOM 24363 OH2 TIP3 33 -26.161 -32.450 34.531 1.00 0.00 TIP3 O +ATOM 24364 H1 TIP3 33 -26.172 -31.619 35.034 1.00 0.00 TIP3 H +ATOM 24365 H2 TIP3 33 -26.773 -32.177 33.821 1.00 0.00 TIP3 H +ATOM 24366 OH2 TIP3 34 -34.449 -29.970 27.338 1.00 0.00 TIP3 O +ATOM 24367 H1 TIP3 34 -34.858 -30.341 26.519 1.00 0.00 TIP3 H +ATOM 24368 H2 TIP3 34 -33.890 -30.717 27.633 1.00 0.00 TIP3 H +ATOM 24369 OH2 TIP3 35 -33.186 -26.613 29.988 1.00 0.00 TIP3 O +ATOM 24370 H1 TIP3 35 -33.143 -27.043 29.123 1.00 0.00 TIP3 H +ATOM 24371 H2 TIP3 35 -32.383 -26.918 30.443 1.00 0.00 TIP3 H +ATOM 24372 OH2 TIP3 36 -34.108 -31.261 31.060 1.00 0.00 TIP3 O +ATOM 24373 H1 TIP3 36 -33.747 -31.100 30.178 1.00 0.00 TIP3 H +ATOM 24374 H2 TIP3 36 -33.773 -30.515 31.622 1.00 0.00 TIP3 H +ATOM 24375 OH2 TIP3 37 -27.726 -25.603 31.693 1.00 0.00 TIP3 O +ATOM 24376 H1 TIP3 37 -27.988 -24.972 32.376 1.00 0.00 TIP3 H +ATOM 24377 H2 TIP3 37 -27.944 -26.458 32.121 1.00 0.00 TIP3 H +ATOM 24378 OH2 TIP3 38 -33.045 -26.344 35.470 1.00 0.00 TIP3 O +ATOM 24379 H1 TIP3 38 -33.528 -26.138 36.289 1.00 0.00 TIP3 H +ATOM 24380 H2 TIP3 38 -33.664 -27.011 35.076 1.00 0.00 TIP3 H +ATOM 24381 OH2 TIP3 39 -36.271 -30.616 34.737 1.00 0.00 TIP3 O +ATOM 24382 H1 TIP3 39 -36.097 -29.978 35.462 1.00 0.00 TIP3 H +ATOM 24383 H2 TIP3 39 -37.247 -30.615 34.700 1.00 0.00 TIP3 H +ATOM 24384 OH2 TIP3 40 -29.499 -24.705 26.545 1.00 0.00 TIP3 O +ATOM 24385 H1 TIP3 40 -29.081 -24.382 27.350 1.00 0.00 TIP3 H +ATOM 24386 H2 TIP3 40 -30.037 -23.957 26.250 1.00 0.00 TIP3 H +ATOM 24387 OH2 TIP3 41 -35.049 -24.634 36.429 1.00 0.00 TIP3 O +ATOM 24388 H1 TIP3 41 -34.987 -24.964 35.521 1.00 0.00 TIP3 H +ATOM 24389 H2 TIP3 41 -35.897 -24.962 36.752 1.00 0.00 TIP3 H +ATOM 24390 OH2 TIP3 42 -23.390 -39.615 22.979 1.00 0.00 TIP3 O +ATOM 24391 H1 TIP3 42 -24.332 -39.667 23.240 1.00 0.00 TIP3 H +ATOM 24392 H2 TIP3 42 -23.305 -38.772 22.544 1.00 0.00 TIP3 H +ATOM 24393 OH2 TIP3 43 -35.488 -30.919 24.895 1.00 0.00 TIP3 O +ATOM 24394 H1 TIP3 43 -35.800 -30.119 24.448 1.00 0.00 TIP3 H +ATOM 24395 H2 TIP3 43 -36.153 -31.577 24.683 1.00 0.00 TIP3 H +ATOM 24396 OH2 TIP3 44 -39.308 -28.398 33.794 1.00 0.00 TIP3 O +ATOM 24397 H1 TIP3 44 -39.865 -28.495 33.003 1.00 0.00 TIP3 H +ATOM 24398 H2 TIP3 44 -39.308 -29.342 34.061 1.00 0.00 TIP3 H +ATOM 24399 OH2 TIP3 45 -39.020 -25.451 30.457 1.00 0.00 TIP3 O +ATOM 24400 H1 TIP3 45 -38.297 -26.008 30.780 1.00 0.00 TIP3 H +ATOM 24401 H2 TIP3 45 -39.507 -25.160 31.242 1.00 0.00 TIP3 H +ATOM 24402 OH2 TIP3 46 -21.363 -25.097 36.339 1.00 0.00 TIP3 O +ATOM 24403 H1 TIP3 46 -21.575 -26.046 36.275 1.00 0.00 TIP3 H +ATOM 24404 H2 TIP3 46 -22.248 -24.798 36.667 1.00 0.00 TIP3 H +ATOM 24405 OH2 TIP3 47 -30.444 -25.491 35.127 1.00 0.00 TIP3 O +ATOM 24406 H1 TIP3 47 -30.434 -24.700 35.706 1.00 0.00 TIP3 H +ATOM 24407 H2 TIP3 47 -31.308 -25.905 35.384 1.00 0.00 TIP3 H +ATOM 24408 OH2 TIP3 48 -30.016 -21.782 24.940 1.00 0.00 TIP3 O +ATOM 24409 H1 TIP3 48 -30.095 -21.815 23.974 1.00 0.00 TIP3 H +ATOM 24410 H2 TIP3 48 -29.984 -20.832 25.161 1.00 0.00 TIP3 H +ATOM 24411 OH2 TIP3 49 -36.396 -22.859 26.827 1.00 0.00 TIP3 O +ATOM 24412 H1 TIP3 49 -36.229 -23.362 27.648 1.00 0.00 TIP3 H +ATOM 24413 H2 TIP3 49 -37.229 -23.269 26.550 1.00 0.00 TIP3 H +ATOM 24414 OH2 TIP3 50 -27.006 -22.636 21.896 1.00 0.00 TIP3 O +ATOM 24415 H1 TIP3 50 -26.435 -23.324 21.512 1.00 0.00 TIP3 H +ATOM 24416 H2 TIP3 50 -26.909 -22.819 22.844 1.00 0.00 TIP3 H +ATOM 24417 OH2 TIP3 51 -27.315 -22.603 24.761 1.00 0.00 TIP3 O +ATOM 24418 H1 TIP3 51 -28.267 -22.545 24.974 1.00 0.00 TIP3 H +ATOM 24419 H2 TIP3 51 -27.036 -23.379 25.273 1.00 0.00 TIP3 H +ATOM 24420 OH2 TIP3 52 -24.282 -33.546 36.759 1.00 0.00 TIP3 O +ATOM 24421 H1 TIP3 52 -24.789 -33.120 36.046 1.00 0.00 TIP3 H +ATOM 24422 H2 TIP3 52 -24.316 -34.481 36.488 1.00 0.00 TIP3 H +ATOM 24423 OH2 TIP3 53 -37.054 -27.241 34.744 1.00 0.00 TIP3 O +ATOM 24424 H1 TIP3 53 -36.866 -27.645 35.628 1.00 0.00 TIP3 H +ATOM 24425 H2 TIP3 53 -37.798 -27.813 34.459 1.00 0.00 TIP3 H +ATOM 24426 OH2 TIP3 54 -34.358 -38.623 30.704 1.00 0.00 TIP3 O +ATOM 24427 H1 TIP3 54 -35.263 -38.830 30.376 1.00 0.00 TIP3 H +ATOM 24428 H2 TIP3 54 -34.578 -37.922 31.336 1.00 0.00 TIP3 H +ATOM 24429 OH2 TIP3 55 -29.765 -38.800 34.246 1.00 0.00 TIP3 O +ATOM 24430 H1 TIP3 55 -29.382 -39.479 34.807 1.00 0.00 TIP3 H +ATOM 24431 H2 TIP3 55 -30.702 -39.101 34.142 1.00 0.00 TIP3 H +ATOM 24432 OH2 TIP3 56 -26.540 -35.223 34.987 1.00 0.00 TIP3 O +ATOM 24433 H1 TIP3 56 -27.122 -35.382 35.769 1.00 0.00 TIP3 H +ATOM 24434 H2 TIP3 56 -26.691 -34.289 34.753 1.00 0.00 TIP3 H +ATOM 24435 OH2 TIP3 57 -30.220 -36.607 21.422 1.00 0.00 TIP3 O +ATOM 24436 H1 TIP3 57 -30.505 -36.538 22.352 1.00 0.00 TIP3 H +ATOM 24437 H2 TIP3 57 -30.516 -37.477 21.163 1.00 0.00 TIP3 H +ATOM 24438 OH2 TIP3 58 -34.330 -33.742 32.019 1.00 0.00 TIP3 O +ATOM 24439 H1 TIP3 58 -35.051 -33.764 32.673 1.00 0.00 TIP3 H +ATOM 24440 H2 TIP3 58 -34.436 -32.832 31.653 1.00 0.00 TIP3 H +ATOM 24441 OH2 TIP3 59 -34.316 -33.615 26.830 1.00 0.00 TIP3 O +ATOM 24442 H1 TIP3 59 -35.275 -33.812 26.718 1.00 0.00 TIP3 H +ATOM 24443 H2 TIP3 59 -34.002 -33.969 25.955 1.00 0.00 TIP3 H +ATOM 24444 OH2 TIP3 60 -28.779 -32.977 25.768 1.00 0.00 TIP3 O +ATOM 24445 H1 TIP3 60 -29.255 -32.275 25.276 1.00 0.00 TIP3 H +ATOM 24446 H2 TIP3 60 -28.303 -33.342 24.983 1.00 0.00 TIP3 H +ATOM 24447 OH2 TIP3 61 -29.773 -32.917 36.962 1.00 0.00 TIP3 O +ATOM 24448 H1 TIP3 61 -30.341 -33.629 37.349 1.00 0.00 TIP3 H +ATOM 24449 H2 TIP3 61 -28.993 -32.946 37.538 1.00 0.00 TIP3 H +ATOM 24450 OH2 TIP3 62 -27.858 -33.571 28.458 1.00 0.00 TIP3 O +ATOM 24451 H1 TIP3 62 -28.080 -33.066 27.650 1.00 0.00 TIP3 H +ATOM 24452 H2 TIP3 62 -27.729 -34.445 28.041 1.00 0.00 TIP3 H +ATOM 24453 OH2 TIP3 63 -36.749 -33.543 33.651 1.00 0.00 TIP3 O +ATOM 24454 H1 TIP3 63 -36.634 -33.066 34.490 1.00 0.00 TIP3 H +ATOM 24455 H2 TIP3 63 -37.194 -34.369 33.895 1.00 0.00 TIP3 H +ATOM 24456 OH2 TIP3 64 -39.717 -35.750 28.057 1.00 0.00 TIP3 O +ATOM 24457 H1 TIP3 64 -39.173 -36.367 28.591 1.00 0.00 TIP3 H +ATOM 24458 H2 TIP3 64 -39.878 -36.311 27.258 1.00 0.00 TIP3 H +ATOM 24459 OH2 TIP3 65 -39.154 -35.309 22.571 1.00 0.00 TIP3 O +ATOM 24460 H1 TIP3 65 -38.211 -35.082 22.514 1.00 0.00 TIP3 H +ATOM 24461 H2 TIP3 65 -39.379 -35.028 23.464 1.00 0.00 TIP3 H +ATOM 24462 OH2 TIP3 66 -28.681 -32.061 32.958 1.00 0.00 TIP3 O +ATOM 24463 H1 TIP3 66 -28.250 -32.771 32.430 1.00 0.00 TIP3 H +ATOM 24464 H2 TIP3 66 -29.111 -32.561 33.680 1.00 0.00 TIP3 H +ATOM 24465 OH2 TIP3 67 -31.838 -35.884 27.912 1.00 0.00 TIP3 O +ATOM 24466 H1 TIP3 67 -32.775 -36.128 28.089 1.00 0.00 TIP3 H +ATOM 24467 H2 TIP3 67 -31.383 -36.330 28.649 1.00 0.00 TIP3 H +ATOM 24468 OH2 TIP3 68 -36.913 -34.165 26.805 1.00 0.00 TIP3 O +ATOM 24469 H1 TIP3 68 -37.811 -34.243 26.411 1.00 0.00 TIP3 H +ATOM 24470 H2 TIP3 68 -36.674 -35.045 26.433 1.00 0.00 TIP3 H +ATOM 24471 OH2 TIP3 69 -33.440 -34.374 24.488 1.00 0.00 TIP3 O +ATOM 24472 H1 TIP3 69 -32.470 -34.431 24.543 1.00 0.00 TIP3 H +ATOM 24473 H2 TIP3 69 -33.617 -33.933 23.649 1.00 0.00 TIP3 H +ATOM 24474 OH2 TIP3 70 -27.417 -36.787 31.047 1.00 0.00 TIP3 O +ATOM 24475 H1 TIP3 70 -28.095 -36.788 31.753 1.00 0.00 TIP3 H +ATOM 24476 H2 TIP3 70 -27.889 -37.179 30.295 1.00 0.00 TIP3 H +ATOM 24477 OH2 TIP3 71 -34.665 -33.076 21.858 1.00 0.00 TIP3 O +ATOM 24478 H1 TIP3 71 -35.200 -33.732 21.365 1.00 0.00 TIP3 H +ATOM 24479 H2 TIP3 71 -33.787 -33.180 21.454 1.00 0.00 TIP3 H +ATOM 24480 OH2 TIP3 72 -24.238 -21.195 37.421 1.00 0.00 TIP3 O +ATOM 24481 H1 TIP3 72 -23.971 -20.822 36.560 1.00 0.00 TIP3 H +ATOM 24482 H2 TIP3 72 -23.520 -20.868 37.979 1.00 0.00 TIP3 H +ATOM 24483 OH2 TIP3 73 -37.201 -28.576 37.030 1.00 0.00 TIP3 O +ATOM 24484 H1 TIP3 73 -36.220 -28.563 37.240 1.00 0.00 TIP3 H +ATOM 24485 H2 TIP3 73 -37.579 -28.558 37.909 1.00 0.00 TIP3 H +ATOM 24486 OH2 TIP3 74 -30.531 -33.286 29.753 1.00 0.00 TIP3 O +ATOM 24487 H1 TIP3 74 -29.944 -33.854 29.228 1.00 0.00 TIP3 H +ATOM 24488 H2 TIP3 74 -30.720 -33.894 30.496 1.00 0.00 TIP3 H +ATOM 24489 OH2 TIP3 75 -35.010 -37.368 26.403 1.00 0.00 TIP3 O +ATOM 24490 H1 TIP3 75 -35.852 -37.868 26.290 1.00 0.00 TIP3 H +ATOM 24491 H2 TIP3 75 -34.728 -37.273 25.495 1.00 0.00 TIP3 H +ATOM 24492 OH2 TIP3 76 -31.868 -34.894 32.118 1.00 0.00 TIP3 O +ATOM 24493 H1 TIP3 76 -32.750 -34.503 32.300 1.00 0.00 TIP3 H +ATOM 24494 H2 TIP3 76 -31.343 -34.644 32.900 1.00 0.00 TIP3 H +ATOM 24495 OH2 TIP3 77 -31.324 -28.859 23.909 1.00 0.00 TIP3 O +ATOM 24496 H1 TIP3 77 -32.175 -29.176 23.540 1.00 0.00 TIP3 H +ATOM 24497 H2 TIP3 77 -31.593 -28.520 24.778 1.00 0.00 TIP3 H +ATOM 24498 OH2 TIP3 78 -24.104 -29.520 32.665 1.00 0.00 TIP3 O +ATOM 24499 H1 TIP3 78 -23.589 -29.037 31.989 1.00 0.00 TIP3 H +ATOM 24500 H2 TIP3 78 -24.975 -29.537 32.223 1.00 0.00 TIP3 H +ATOM 24501 OH2 TIP3 79 -27.224 -36.305 21.782 1.00 0.00 TIP3 O +ATOM 24502 H1 TIP3 79 -28.188 -36.096 21.688 1.00 0.00 TIP3 H +ATOM 24503 H2 TIP3 79 -27.025 -35.409 22.067 1.00 0.00 TIP3 H +ATOM 24504 OH2 TIP3 80 -29.747 -28.436 35.122 1.00 0.00 TIP3 O +ATOM 24505 H1 TIP3 80 -30.235 -28.900 35.844 1.00 0.00 TIP3 H +ATOM 24506 H2 TIP3 80 -30.154 -27.572 35.237 1.00 0.00 TIP3 H +ATOM 24507 OH2 TIP3 81 -26.042 -33.278 23.963 1.00 0.00 TIP3 O +ATOM 24508 H1 TIP3 81 -25.805 -34.193 24.140 1.00 0.00 TIP3 H +ATOM 24509 H2 TIP3 81 -26.767 -33.391 23.327 1.00 0.00 TIP3 H +ATOM 24510 OH2 TIP3 82 -36.155 -29.303 29.697 1.00 0.00 TIP3 O +ATOM 24511 H1 TIP3 82 -35.590 -29.439 28.918 1.00 0.00 TIP3 H +ATOM 24512 H2 TIP3 82 -36.181 -30.183 30.116 1.00 0.00 TIP3 H +ATOM 24513 OH2 TIP3 83 -29.195 -27.374 23.067 1.00 0.00 TIP3 O +ATOM 24514 H1 TIP3 83 -29.566 -26.472 23.172 1.00 0.00 TIP3 H +ATOM 24515 H2 TIP3 83 -30.033 -27.878 23.064 1.00 0.00 TIP3 H +ATOM 24516 OH2 TIP3 84 -38.871 -31.137 34.773 1.00 0.00 TIP3 O +ATOM 24517 H1 TIP3 84 -38.867 -31.415 35.711 1.00 0.00 TIP3 H +ATOM 24518 H2 TIP3 84 -39.753 -31.454 34.484 1.00 0.00 TIP3 H +ATOM 24519 OH2 TIP3 85 -32.261 -31.631 37.182 1.00 0.00 TIP3 O +ATOM 24520 H1 TIP3 85 -32.566 -31.675 36.267 1.00 0.00 TIP3 H +ATOM 24521 H2 TIP3 85 -31.294 -31.667 37.079 1.00 0.00 TIP3 H +ATOM 24522 OH2 TIP3 86 -27.491 -26.040 35.070 1.00 0.00 TIP3 O +ATOM 24523 H1 TIP3 86 -28.420 -25.882 34.827 1.00 0.00 TIP3 H +ATOM 24524 H2 TIP3 86 -27.546 -25.742 36.001 1.00 0.00 TIP3 H +ATOM 24525 OH2 TIP3 87 -21.971 -33.829 23.520 1.00 0.00 TIP3 O +ATOM 24526 H1 TIP3 87 -22.406 -34.199 22.748 1.00 0.00 TIP3 H +ATOM 24527 H2 TIP3 87 -21.791 -32.902 23.231 1.00 0.00 TIP3 H +ATOM 24528 OH2 TIP3 88 -21.859 -28.013 36.215 1.00 0.00 TIP3 O +ATOM 24529 H1 TIP3 88 -22.774 -27.831 35.879 1.00 0.00 TIP3 H +ATOM 24530 H2 TIP3 88 -21.344 -28.087 35.382 1.00 0.00 TIP3 H +ATOM 24531 OH2 TIP3 89 -26.337 -30.219 30.921 1.00 0.00 TIP3 O +ATOM 24532 H1 TIP3 89 -27.277 -30.439 30.810 1.00 0.00 TIP3 H +ATOM 24533 H2 TIP3 89 -25.911 -30.979 30.469 1.00 0.00 TIP3 H +ATOM 24534 OH2 TIP3 90 -33.807 -25.941 27.044 1.00 0.00 TIP3 O +ATOM 24535 H1 TIP3 90 -33.332 -25.117 26.843 1.00 0.00 TIP3 H +ATOM 24536 H2 TIP3 90 -34.694 -25.708 26.721 1.00 0.00 TIP3 H +ATOM 24537 OH2 TIP3 91 -32.382 -28.268 26.703 1.00 0.00 TIP3 O +ATOM 24538 H1 TIP3 91 -32.717 -27.347 26.624 1.00 0.00 TIP3 H +ATOM 24539 H2 TIP3 91 -33.196 -28.733 26.963 1.00 0.00 TIP3 H +ATOM 24540 OH2 TIP3 92 -32.027 -24.001 32.970 1.00 0.00 TIP3 O +ATOM 24541 H1 TIP3 92 -31.481 -23.258 32.678 1.00 0.00 TIP3 H +ATOM 24542 H2 TIP3 92 -31.426 -24.413 33.625 1.00 0.00 TIP3 H +ATOM 24543 OH2 TIP3 93 -33.747 -23.292 26.122 1.00 0.00 TIP3 O +ATOM 24544 H1 TIP3 93 -34.700 -23.167 26.284 1.00 0.00 TIP3 H +ATOM 24545 H2 TIP3 93 -33.403 -22.428 26.409 1.00 0.00 TIP3 H +ATOM 24546 OH2 TIP3 94 -28.529 -28.118 32.515 1.00 0.00 TIP3 O +ATOM 24547 H1 TIP3 94 -28.725 -28.202 33.476 1.00 0.00 TIP3 H +ATOM 24548 H2 TIP3 94 -27.801 -28.756 32.414 1.00 0.00 TIP3 H +ATOM 24549 OH2 TIP3 95 -26.218 -27.163 21.611 1.00 0.00 TIP3 O +ATOM 24550 H1 TIP3 95 -25.800 -27.397 22.459 1.00 0.00 TIP3 H +ATOM 24551 H2 TIP3 95 -27.136 -27.096 21.873 1.00 0.00 TIP3 H +ATOM 24552 OH2 TIP3 96 -25.619 -23.485 35.056 1.00 0.00 TIP3 O +ATOM 24553 H1 TIP3 96 -26.336 -23.974 34.613 1.00 0.00 TIP3 H +ATOM 24554 H2 TIP3 96 -25.455 -22.785 34.387 1.00 0.00 TIP3 H +ATOM 24555 OH2 TIP3 97 -37.595 -36.285 34.326 1.00 0.00 TIP3 O +ATOM 24556 H1 TIP3 97 -38.407 -35.811 34.518 1.00 0.00 TIP3 H +ATOM 24557 H2 TIP3 97 -37.540 -37.035 34.936 1.00 0.00 TIP3 H +ATOM 24558 OH2 TIP3 98 -25.365 -28.320 23.986 1.00 0.00 TIP3 O +ATOM 24559 H1 TIP3 98 -25.568 -29.171 24.434 1.00 0.00 TIP3 H +ATOM 24560 H2 TIP3 98 -24.397 -28.314 24.066 1.00 0.00 TIP3 H +ATOM 24561 OH2 TIP3 99 -37.927 -24.416 32.940 1.00 0.00 TIP3 O +ATOM 24562 H1 TIP3 99 -37.510 -25.290 32.790 1.00 0.00 TIP3 H +ATOM 24563 H2 TIP3 99 -37.566 -24.190 33.807 1.00 0.00 TIP3 H +ATOM 24564 OH2 TIP3 100 -28.856 -36.379 33.507 1.00 0.00 TIP3 O +ATOM 24565 H1 TIP3 100 -28.112 -36.399 34.119 1.00 0.00 TIP3 H +ATOM 24566 H2 TIP3 100 -29.222 -37.284 33.640 1.00 0.00 TIP3 H +ATOM 24567 OH2 TIP3 101 -27.920 -37.031 24.534 1.00 0.00 TIP3 O +ATOM 24568 H1 TIP3 101 -28.020 -36.412 23.787 1.00 0.00 TIP3 H +ATOM 24569 H2 TIP3 101 -27.568 -36.422 25.207 1.00 0.00 TIP3 H +ATOM 24570 OH2 TIP3 102 -30.312 -24.610 23.429 1.00 0.00 TIP3 O +ATOM 24571 H1 TIP3 102 -31.249 -24.307 23.385 1.00 0.00 TIP3 H +ATOM 24572 H2 TIP3 102 -29.932 -24.254 22.632 1.00 0.00 TIP3 H +ATOM 24573 OH2 TIP3 103 -30.909 -35.157 25.367 1.00 0.00 TIP3 O +ATOM 24574 H1 TIP3 103 -30.108 -34.605 25.311 1.00 0.00 TIP3 H +ATOM 24575 H2 TIP3 103 -31.108 -35.267 26.316 1.00 0.00 TIP3 H +ATOM 24576 OH2 TIP3 104 -30.295 -34.113 34.541 1.00 0.00 TIP3 O +ATOM 24577 H1 TIP3 104 -30.227 -33.587 35.365 1.00 0.00 TIP3 H +ATOM 24578 H2 TIP3 104 -29.645 -34.826 34.630 1.00 0.00 TIP3 H +ATOM 24579 OH2 TIP3 105 -29.965 -38.088 26.309 1.00 0.00 TIP3 O +ATOM 24580 H1 TIP3 105 -30.378 -37.435 26.887 1.00 0.00 TIP3 H +ATOM 24581 H2 TIP3 105 -29.367 -37.531 25.763 1.00 0.00 TIP3 H +ATOM 24582 OH2 TIP3 106 -32.972 -23.627 23.429 1.00 0.00 TIP3 O +ATOM 24583 H1 TIP3 106 -32.899 -22.850 22.844 1.00 0.00 TIP3 H +ATOM 24584 H2 TIP3 106 -33.309 -23.302 24.281 1.00 0.00 TIP3 H +ATOM 24585 OH2 TIP3 107 -24.123 -36.188 35.354 1.00 0.00 TIP3 O +ATOM 24586 H1 TIP3 107 -25.065 -35.914 35.241 1.00 0.00 TIP3 H +ATOM 24587 H2 TIP3 107 -23.886 -36.344 34.424 1.00 0.00 TIP3 H +ATOM 24588 OH2 TIP3 108 -25.561 -32.430 29.451 1.00 0.00 TIP3 O +ATOM 24589 H1 TIP3 108 -26.331 -32.904 29.083 1.00 0.00 TIP3 H +ATOM 24590 H2 TIP3 108 -25.017 -33.137 29.859 1.00 0.00 TIP3 H +ATOM 24591 OH2 TIP3 109 -37.772 -33.741 20.944 1.00 0.00 TIP3 O +ATOM 24592 H1 TIP3 109 -37.833 -32.907 21.406 1.00 0.00 TIP3 H +ATOM 24593 H2 TIP3 109 -38.659 -34.109 20.891 1.00 0.00 TIP3 H +ATOM 24594 OH2 TIP3 110 -24.445 -23.181 31.026 1.00 0.00 TIP3 O +ATOM 24595 H1 TIP3 110 -24.522 -22.501 30.327 1.00 0.00 TIP3 H +ATOM 24596 H2 TIP3 110 -23.481 -23.143 31.208 1.00 0.00 TIP3 H +ATOM 24597 OH2 TIP3 111 -36.947 -39.012 29.806 1.00 0.00 TIP3 O +ATOM 24598 H1 TIP3 111 -37.104 -38.974 28.829 1.00 0.00 TIP3 H +ATOM 24599 H2 TIP3 111 -37.509 -39.754 29.993 1.00 0.00 TIP3 H +ATOM 24600 OH2 TIP3 112 -38.078 -25.249 25.973 1.00 0.00 TIP3 O +ATOM 24601 H1 TIP3 112 -38.873 -24.705 26.036 1.00 0.00 TIP3 H +ATOM 24602 H2 TIP3 112 -37.538 -24.734 25.355 1.00 0.00 TIP3 H +ATOM 24603 OH2 TIP3 113 -38.620 -22.678 37.083 1.00 0.00 TIP3 O +ATOM 24604 H1 TIP3 113 -38.276 -22.692 38.011 1.00 0.00 TIP3 H +ATOM 24605 H2 TIP3 113 -39.351 -23.282 37.265 1.00 0.00 TIP3 H +ATOM 24606 OH2 TIP3 114 -33.733 -23.258 38.417 1.00 0.00 TIP3 O +ATOM 24607 H1 TIP3 114 -33.619 -23.855 39.191 1.00 0.00 TIP3 H +ATOM 24608 H2 TIP3 114 -34.150 -23.905 37.813 1.00 0.00 TIP3 H +ATOM 24609 OH2 TIP3 115 -27.614 -25.159 37.654 1.00 0.00 TIP3 O +ATOM 24610 H1 TIP3 115 -27.976 -26.034 37.949 1.00 0.00 TIP3 H +ATOM 24611 H2 TIP3 115 -26.856 -25.070 38.260 1.00 0.00 TIP3 H +ATOM 24612 OH2 TIP3 116 -39.268 -28.859 38.405 1.00 0.00 TIP3 O +ATOM 24613 H1 TIP3 116 -38.697 -29.593 38.083 1.00 0.00 TIP3 H +ATOM 24614 H2 TIP3 116 -39.385 -28.391 37.573 1.00 0.00 TIP3 H +ATOM 24615 OH2 TIP3 117 -34.615 -28.489 20.373 1.00 0.00 TIP3 O +ATOM 24616 H1 TIP3 117 -34.356 -29.231 20.904 1.00 0.00 TIP3 H +ATOM 24617 H2 TIP3 117 -33.931 -28.406 19.695 1.00 0.00 TIP3 H +ATOM 24618 OH2 TIP3 118 -31.685 -28.871 37.002 1.00 0.00 TIP3 O +ATOM 24619 H1 TIP3 118 -32.554 -28.486 36.756 1.00 0.00 TIP3 H +ATOM 24620 H2 TIP3 118 -32.034 -29.638 37.510 1.00 0.00 TIP3 H +ATOM 24621 OH2 TIP3 119 -26.479 -28.889 35.035 1.00 0.00 TIP3 O +ATOM 24622 H1 TIP3 119 -25.684 -28.314 35.048 1.00 0.00 TIP3 H +ATOM 24623 H2 TIP3 119 -27.174 -28.213 35.098 1.00 0.00 TIP3 H +ATOM 24624 OH2 TIP3 120 -38.101 -31.514 37.675 1.00 0.00 TIP3 O +ATOM 24625 H1 TIP3 120 -37.539 -32.297 37.573 1.00 0.00 TIP3 H +ATOM 24626 H2 TIP3 120 -38.170 -31.461 38.640 1.00 0.00 TIP3 H +ATOM 24627 OH2 TIP3 121 -33.293 -30.363 22.751 1.00 0.00 TIP3 O +ATOM 24628 H1 TIP3 121 -33.863 -30.849 23.362 1.00 0.00 TIP3 H +ATOM 24629 H2 TIP3 121 -33.073 -31.066 22.094 1.00 0.00 TIP3 H +ATOM 24630 OH2 TIP3 122 -34.138 -32.487 35.022 1.00 0.00 TIP3 O +ATOM 24631 H1 TIP3 122 -34.689 -31.745 35.305 1.00 0.00 TIP3 H +ATOM 24632 H2 TIP3 122 -33.693 -32.111 34.248 1.00 0.00 TIP3 H +ATOM 24633 OH2 TIP3 123 -32.249 -32.072 20.929 1.00 0.00 TIP3 O +ATOM 24634 H1 TIP3 123 -32.428 -32.388 20.034 1.00 0.00 TIP3 H +ATOM 24635 H2 TIP3 123 -31.318 -32.260 21.080 1.00 0.00 TIP3 H +ATOM 24636 OH2 TIP3 124 -28.891 -30.074 38.227 1.00 0.00 TIP3 O +ATOM 24637 H1 TIP3 124 -27.946 -30.022 38.344 1.00 0.00 TIP3 H +ATOM 24638 H2 TIP3 124 -29.197 -30.664 38.933 1.00 0.00 TIP3 H +ATOM 24639 OH2 TIP3 125 -22.877 -29.846 20.301 1.00 0.00 TIP3 O +ATOM 24640 H1 TIP3 125 -23.269 -30.152 19.488 1.00 0.00 TIP3 H +ATOM 24641 H2 TIP3 125 -22.917 -28.878 20.231 1.00 0.00 TIP3 H +ATOM 24642 OH2 TIP3 126 -33.559 -35.043 36.030 1.00 0.00 TIP3 O +ATOM 24643 H1 TIP3 126 -33.601 -35.829 35.438 1.00 0.00 TIP3 H +ATOM 24644 H2 TIP3 126 -33.684 -34.263 35.451 1.00 0.00 TIP3 H +ATOM 24645 OH2 TIP3 127 -33.229 -36.742 33.629 1.00 0.00 TIP3 O +ATOM 24646 H1 TIP3 127 -32.757 -36.323 32.881 1.00 0.00 TIP3 H +ATOM 24647 H2 TIP3 127 -34.143 -36.895 33.289 1.00 0.00 TIP3 H +ATOM 24648 OH2 TIP3 128 -31.804 -31.353 33.766 1.00 0.00 TIP3 O +ATOM 24649 H1 TIP3 128 -30.950 -31.437 33.344 1.00 0.00 TIP3 H +ATOM 24650 H2 TIP3 128 -32.087 -30.450 33.566 1.00 0.00 TIP3 H +ATOM 24651 OH2 TIP3 129 -27.345 -33.570 38.810 1.00 0.00 TIP3 O +ATOM 24652 H1 TIP3 129 -27.097 -34.502 38.711 1.00 0.00 TIP3 H +ATOM 24653 H2 TIP3 129 -26.484 -33.119 38.859 1.00 0.00 TIP3 H +ATOM 24654 OH2 TIP3 130 -25.979 -30.735 37.039 1.00 0.00 TIP3 O +ATOM 24655 H1 TIP3 130 -26.273 -30.044 36.409 1.00 0.00 TIP3 H +ATOM 24656 H2 TIP3 130 -25.026 -30.752 36.832 1.00 0.00 TIP3 H +ATOM 24657 OH2 TIP3 131 -35.252 -33.943 37.958 1.00 0.00 TIP3 O +ATOM 24658 H1 TIP3 131 -35.971 -34.584 37.804 1.00 0.00 TIP3 H +ATOM 24659 H2 TIP3 131 -34.579 -34.275 37.331 1.00 0.00 TIP3 H +ATOM 24660 OH2 TIP3 132 -32.442 -39.291 33.989 1.00 0.00 TIP3 O +ATOM 24661 H1 TIP3 132 -32.680 -38.333 34.042 1.00 0.00 TIP3 H +ATOM 24662 H2 TIP3 132 -33.312 -39.617 33.753 1.00 0.00 TIP3 H +ATOM 24663 OH2 TIP3 133 -31.262 -34.961 37.699 1.00 0.00 TIP3 O +ATOM 24664 H1 TIP3 133 -31.560 -35.333 38.550 1.00 0.00 TIP3 H +ATOM 24665 H2 TIP3 133 -31.998 -35.249 37.122 1.00 0.00 TIP3 H +ATOM 24666 OH2 TIP3 134 -28.481 -35.886 36.796 1.00 0.00 TIP3 O +ATOM 24667 H1 TIP3 134 -29.444 -35.824 36.893 1.00 0.00 TIP3 H +ATOM 24668 H2 TIP3 134 -28.232 -36.540 37.481 1.00 0.00 TIP3 H +ATOM 24669 OH2 TIP3 135 -26.904 -37.026 38.658 1.00 0.00 TIP3 O +ATOM 24670 H1 TIP3 135 -26.870 -38.019 38.581 1.00 0.00 TIP3 H +ATOM 24671 H2 TIP3 135 -27.159 -36.912 39.592 1.00 0.00 TIP3 H +ATOM 24672 OH2 TIP3 136 -37.169 -36.068 37.738 1.00 0.00 TIP3 O +ATOM 24673 H1 TIP3 136 -36.708 -36.731 37.189 1.00 0.00 TIP3 H +ATOM 24674 H2 TIP3 136 -37.141 -36.502 38.630 1.00 0.00 TIP3 H +ATOM 24675 OH2 TIP3 137 -32.276 40.129 36.769 1.00 0.00 TIP3 O +ATOM 24676 H1 TIP3 137 -31.484 39.603 36.717 1.00 0.00 TIP3 H +ATOM 24677 H2 TIP3 137 -32.405 40.436 35.847 1.00 0.00 TIP3 H +ATOM 24678 OH2 TIP3 138 -31.862 -38.241 38.783 1.00 0.00 TIP3 O +ATOM 24679 H1 TIP3 138 -32.056 -38.867 38.048 1.00 0.00 TIP3 H +ATOM 24680 H2 TIP3 138 -32.555 -37.580 38.679 1.00 0.00 TIP3 H +ATOM 24681 OH2 TIP3 139 -32.406 -21.391 22.021 1.00 0.00 TIP3 O +ATOM 24682 H1 TIP3 139 -31.439 -21.313 22.129 1.00 0.00 TIP3 H +ATOM 24683 H2 TIP3 139 -32.622 -20.752 21.352 1.00 0.00 TIP3 H +ATOM 24684 OH2 TIP3 140 40.433 -21.274 26.213 1.00 0.00 TIP3 O +ATOM 24685 H1 TIP3 140 39.714 -21.862 25.908 1.00 0.00 TIP3 H +ATOM 24686 H2 TIP3 140 40.640 -21.873 26.967 1.00 0.00 TIP3 H +ATOM 24687 OH2 TIP3 141 -39.009 -23.210 27.936 1.00 0.00 TIP3 O +ATOM 24688 H1 TIP3 141 -39.455 -24.050 28.154 1.00 0.00 TIP3 H +ATOM 24689 H2 TIP3 141 -38.787 -22.927 28.852 1.00 0.00 TIP3 H +ATOM 24690 OH2 TIP3 142 -21.733 -22.569 31.238 1.00 0.00 TIP3 O +ATOM 24691 H1 TIP3 142 -21.698 -22.398 32.194 1.00 0.00 TIP3 H +ATOM 24692 H2 TIP3 142 -21.059 -21.953 30.921 1.00 0.00 TIP3 H +ATOM 24693 OH2 TIP3 143 -22.127 -22.959 34.162 1.00 0.00 TIP3 O +ATOM 24694 H1 TIP3 143 -22.658 -23.688 33.767 1.00 0.00 TIP3 H +ATOM 24695 H2 TIP3 143 -21.792 -23.405 34.950 1.00 0.00 TIP3 H +ATOM 24696 OH2 TIP3 144 -23.708 -27.249 38.880 1.00 0.00 TIP3 O +ATOM 24697 H1 TIP3 144 -24.623 -27.245 39.220 1.00 0.00 TIP3 H +ATOM 24698 H2 TIP3 144 -23.348 -26.422 39.258 1.00 0.00 TIP3 H +ATOM 24699 OH2 TIP3 145 -22.348 -28.932 24.205 1.00 0.00 TIP3 O +ATOM 24700 H1 TIP3 145 -21.536 -28.480 24.490 1.00 0.00 TIP3 H +ATOM 24701 H2 TIP3 145 -22.448 -29.580 24.936 1.00 0.00 TIP3 H +ATOM 24702 OH2 TIP3 146 -22.020 -30.789 26.195 1.00 0.00 TIP3 O +ATOM 24703 H1 TIP3 146 -22.808 -31.282 26.531 1.00 0.00 TIP3 H +ATOM 24704 H2 TIP3 146 -21.449 -30.717 26.979 1.00 0.00 TIP3 H +ATOM 24705 OH2 TIP3 147 -22.316 -28.140 31.145 1.00 0.00 TIP3 O +ATOM 24706 H1 TIP3 147 -21.509 -28.535 30.768 1.00 0.00 TIP3 H +ATOM 24707 H2 TIP3 147 -22.140 -27.190 30.999 1.00 0.00 TIP3 H +ATOM 24708 OH2 TIP3 148 -23.715 -25.226 33.428 1.00 0.00 TIP3 O +ATOM 24709 H1 TIP3 148 -24.402 -24.869 34.014 1.00 0.00 TIP3 H +ATOM 24710 H2 TIP3 148 -24.261 -25.610 32.710 1.00 0.00 TIP3 H +ATOM 24711 OH2 TIP3 149 -21.740 -31.042 22.544 1.00 0.00 TIP3 O +ATOM 24712 H1 TIP3 149 -22.298 -30.616 21.869 1.00 0.00 TIP3 H +ATOM 24713 H2 TIP3 149 -21.808 -30.327 23.214 1.00 0.00 TIP3 H +ATOM 24714 OH2 TIP3 150 -24.182 -32.356 26.784 1.00 0.00 TIP3 O +ATOM 24715 H1 TIP3 150 -24.407 -33.292 26.658 1.00 0.00 TIP3 H +ATOM 24716 H2 TIP3 150 -24.537 -32.157 27.664 1.00 0.00 TIP3 H +ATOM 24717 OH2 TIP3 151 -39.173 -30.386 30.886 1.00 0.00 TIP3 O +ATOM 24718 H1 TIP3 151 -38.987 -30.408 29.932 1.00 0.00 TIP3 H +ATOM 24719 H2 TIP3 151 -38.262 -30.486 31.245 1.00 0.00 TIP3 H +ATOM 24720 OH2 TIP3 152 -23.338 -30.372 36.480 1.00 0.00 TIP3 O +ATOM 24721 H1 TIP3 152 -22.746 -31.145 36.584 1.00 0.00 TIP3 H +ATOM 24722 H2 TIP3 152 -22.724 -29.610 36.459 1.00 0.00 TIP3 H +ATOM 24723 OH2 TIP3 153 -21.847 -32.545 37.110 1.00 0.00 TIP3 O +ATOM 24724 H1 TIP3 153 -22.743 -32.919 36.960 1.00 0.00 TIP3 H +ATOM 24725 H2 TIP3 153 -21.290 -33.331 37.017 1.00 0.00 TIP3 H +ATOM 24726 OH2 TIP3 154 -24.463 -34.861 25.397 1.00 0.00 TIP3 O +ATOM 24727 H1 TIP3 154 -24.200 -35.800 25.358 1.00 0.00 TIP3 H +ATOM 24728 H2 TIP3 154 -23.778 -34.417 24.876 1.00 0.00 TIP3 H +ATOM 24729 OH2 TIP3 155 -23.902 -34.230 30.652 1.00 0.00 TIP3 O +ATOM 24730 H1 TIP3 155 -22.953 -33.990 30.661 1.00 0.00 TIP3 H +ATOM 24731 H2 TIP3 155 -24.127 -34.103 31.591 1.00 0.00 TIP3 H +ATOM 24732 OH2 TIP3 156 -23.867 -33.483 33.387 1.00 0.00 TIP3 O +ATOM 24733 H1 TIP3 156 -24.758 -33.203 33.699 1.00 0.00 TIP3 H +ATOM 24734 H2 TIP3 156 -23.419 -32.619 33.227 1.00 0.00 TIP3 H +ATOM 24735 OH2 TIP3 157 -39.546 -35.111 36.755 1.00 0.00 TIP3 O +ATOM 24736 H1 TIP3 157 -38.640 -35.197 37.135 1.00 0.00 TIP3 H +ATOM 24737 H2 TIP3 157 -40.097 -35.573 37.403 1.00 0.00 TIP3 H +ATOM 24738 OH2 TIP3 158 -21.348 -39.451 38.837 1.00 0.00 TIP3 O +ATOM 24739 H1 TIP3 158 -21.392 -40.177 38.196 1.00 0.00 TIP3 H +ATOM 24740 H2 TIP3 158 -21.478 -38.691 38.242 1.00 0.00 TIP3 H +ATOM 24741 OH2 TIP3 159 -23.857 -37.489 25.176 1.00 0.00 TIP3 O +ATOM 24742 H1 TIP3 159 -23.622 -37.859 26.056 1.00 0.00 TIP3 H +ATOM 24743 H2 TIP3 159 -24.482 -38.169 24.839 1.00 0.00 TIP3 H +ATOM 24744 OH2 TIP3 160 -38.410 -36.731 30.058 1.00 0.00 TIP3 O +ATOM 24745 H1 TIP3 160 -37.864 -37.538 30.093 1.00 0.00 TIP3 H +ATOM 24746 H2 TIP3 160 -37.778 -36.015 30.203 1.00 0.00 TIP3 H +ATOM 24747 OH2 TIP3 161 -39.954 -33.313 30.924 1.00 0.00 TIP3 O +ATOM 24748 H1 TIP3 161 -39.376 -33.682 30.231 1.00 0.00 TIP3 H +ATOM 24749 H2 TIP3 161 -39.442 -32.547 31.198 1.00 0.00 TIP3 H +ATOM 24750 OH2 TIP3 162 -22.041 -37.467 37.133 1.00 0.00 TIP3 O +ATOM 24751 H1 TIP3 162 -22.930 -37.060 37.128 1.00 0.00 TIP3 H +ATOM 24752 H2 TIP3 162 -22.138 -37.912 36.279 1.00 0.00 TIP3 H +ATOM 24753 OH2 TIP3 163 -40.157 -37.609 23.769 1.00 0.00 TIP3 O +ATOM 24754 H1 TIP3 163 -40.654 -37.410 24.590 1.00 0.00 TIP3 H +ATOM 24755 H2 TIP3 163 -39.312 -37.139 24.007 1.00 0.00 TIP3 H +ATOM 24756 OH2 TIP3 164 -25.021 -22.490 26.879 1.00 0.00 TIP3 O +ATOM 24757 H1 TIP3 164 -24.339 -22.745 26.226 1.00 0.00 TIP3 H +ATOM 24758 H2 TIP3 164 -24.518 -21.965 27.522 1.00 0.00 TIP3 H +ATOM 24759 OH2 TIP3 165 40.625 -39.122 32.967 1.00 0.00 TIP3 O +ATOM 24760 H1 TIP3 165 39.874 -39.618 33.306 1.00 0.00 TIP3 H +ATOM 24761 H2 TIP3 165 40.237 -38.370 32.447 1.00 0.00 TIP3 H +ATOM 24762 OH2 TIP3 166 -37.613 -25.756 37.190 1.00 0.00 TIP3 O +ATOM 24763 H1 TIP3 166 -38.308 -25.099 37.200 1.00 0.00 TIP3 H +ATOM 24764 H2 TIP3 166 -37.493 -25.690 38.163 1.00 0.00 TIP3 H +ATOM 24765 OH2 TIP3 167 -34.757 -24.489 33.571 1.00 0.00 TIP3 O +ATOM 24766 H1 TIP3 167 -34.874 -23.556 33.344 1.00 0.00 TIP3 H +ATOM 24767 H2 TIP3 167 -33.777 -24.541 33.468 1.00 0.00 TIP3 H +ATOM 24768 OH2 TIP3 168 -30.353 -23.127 36.572 1.00 0.00 TIP3 O +ATOM 24769 H1 TIP3 168 -30.264 -23.474 37.486 1.00 0.00 TIP3 H +ATOM 24770 H2 TIP3 168 -29.443 -22.824 36.356 1.00 0.00 TIP3 H +ATOM 24771 OH2 TIP3 169 -28.058 -21.841 35.874 1.00 0.00 TIP3 O +ATOM 24772 H1 TIP3 169 -27.326 -22.428 35.642 1.00 0.00 TIP3 H +ATOM 24773 H2 TIP3 169 -27.694 -21.397 36.671 1.00 0.00 TIP3 H +ATOM 24774 OH2 TIP3 170 -23.215 -38.822 34.958 1.00 0.00 TIP3 O +ATOM 24775 H1 TIP3 170 -24.152 -38.668 34.732 1.00 0.00 TIP3 H +ATOM 24776 H2 TIP3 170 -23.270 -39.800 35.003 1.00 0.00 TIP3 H +ATOM 24777 OH2 TIP3 171 -37.177 -20.870 34.262 1.00 0.00 TIP3 O +ATOM 24778 H1 TIP3 171 -37.963 -20.455 33.798 1.00 0.00 TIP3 H +ATOM 24779 H2 TIP3 171 -37.604 -21.494 34.873 1.00 0.00 TIP3 H +ATOM 24780 OH2 TIP3 172 -34.772 -21.761 32.686 1.00 0.00 TIP3 O +ATOM 24781 H1 TIP3 172 -35.435 -21.419 33.298 1.00 0.00 TIP3 H +ATOM 24782 H2 TIP3 172 -34.700 -21.088 31.961 1.00 0.00 TIP3 H +ATOM 24783 OH2 TIP3 173 -30.077 -21.853 31.905 1.00 0.00 TIP3 O +ATOM 24784 H1 TIP3 173 -30.511 -21.282 31.250 1.00 0.00 TIP3 H +ATOM 24785 H2 TIP3 173 -29.931 -21.216 32.639 1.00 0.00 TIP3 H +ATOM 24786 OH2 TIP3 174 -27.816 -23.071 32.980 1.00 0.00 TIP3 O +ATOM 24787 H1 TIP3 174 -28.623 -22.747 32.548 1.00 0.00 TIP3 H +ATOM 24788 H2 TIP3 174 -27.269 -22.269 32.880 1.00 0.00 TIP3 H +ATOM 24789 OH2 TIP3 175 -25.203 -21.481 33.127 1.00 0.00 TIP3 O +ATOM 24790 H1 TIP3 175 -25.210 -20.520 32.903 1.00 0.00 TIP3 H +ATOM 24791 H2 TIP3 175 -24.983 -21.865 32.252 1.00 0.00 TIP3 H +ATOM 24792 OH2 TIP3 176 -37.955 -22.975 30.214 1.00 0.00 TIP3 O +ATOM 24793 H1 TIP3 176 -38.041 -23.504 31.023 1.00 0.00 TIP3 H +ATOM 24794 H2 TIP3 176 -37.042 -23.239 29.913 1.00 0.00 TIP3 H +ATOM 24795 OH2 TIP3 177 -35.730 -23.986 29.332 1.00 0.00 TIP3 O +ATOM 24796 H1 TIP3 177 -35.824 -24.948 29.488 1.00 0.00 TIP3 H +ATOM 24797 H2 TIP3 177 -34.817 -23.832 29.673 1.00 0.00 TIP3 H +ATOM 24798 OH2 TIP3 178 -33.192 -23.487 30.197 1.00 0.00 TIP3 O +ATOM 24799 H1 TIP3 178 -32.940 -24.387 29.910 1.00 0.00 TIP3 H +ATOM 24800 H2 TIP3 178 -32.993 -23.548 31.146 1.00 0.00 TIP3 H +ATOM 24801 OH2 TIP3 179 -29.692 -37.753 29.236 1.00 0.00 TIP3 O +ATOM 24802 H1 TIP3 179 -30.305 -38.436 29.566 1.00 0.00 TIP3 H +ATOM 24803 H2 TIP3 179 -29.036 -38.296 28.773 1.00 0.00 TIP3 H +ATOM 24804 OH2 TIP3 180 -24.521 -39.116 29.602 1.00 0.00 TIP3 O +ATOM 24805 H1 TIP3 180 -23.907 -39.043 28.828 1.00 0.00 TIP3 H +ATOM 24806 H2 TIP3 180 -25.376 -39.347 29.186 1.00 0.00 TIP3 H +ATOM 24807 OH2 TIP3 181 -22.846 -38.529 27.563 1.00 0.00 TIP3 O +ATOM 24808 H1 TIP3 181 -22.191 -39.160 27.212 1.00 0.00 TIP3 H +ATOM 24809 H2 TIP3 181 -22.317 -37.706 27.671 1.00 0.00 TIP3 H +ATOM 24810 OH2 TIP3 182 -37.121 -38.892 27.122 1.00 0.00 TIP3 O +ATOM 24811 H1 TIP3 182 -37.934 -39.160 26.666 1.00 0.00 TIP3 H +ATOM 24812 H2 TIP3 182 -36.821 -39.825 27.151 1.00 0.00 TIP3 H +ATOM 24813 OH2 TIP3 183 -37.862 -38.561 23.006 1.00 0.00 TIP3 O +ATOM 24814 H1 TIP3 183 -37.902 -38.670 22.053 1.00 0.00 TIP3 H +ATOM 24815 H2 TIP3 183 -38.801 -38.488 23.257 1.00 0.00 TIP3 H +ATOM 24816 OH2 TIP3 184 -32.791 -39.013 26.899 1.00 0.00 TIP3 O +ATOM 24817 H1 TIP3 184 -31.851 -38.859 26.774 1.00 0.00 TIP3 H +ATOM 24818 H2 TIP3 184 -32.800 -39.482 27.730 1.00 0.00 TIP3 H +ATOM 24819 OH2 TIP3 185 -27.218 -39.128 28.655 1.00 0.00 TIP3 O +ATOM 24820 H1 TIP3 185 -27.200 -39.047 27.694 1.00 0.00 TIP3 H +ATOM 24821 H2 TIP3 185 -27.382 -40.082 28.762 1.00 0.00 TIP3 H +ATOM 24822 OH2 TIP3 186 -25.805 -39.177 24.239 1.00 0.00 TIP3 O +ATOM 24823 H1 TIP3 186 -26.580 -38.619 24.016 1.00 0.00 TIP3 H +ATOM 24824 H2 TIP3 186 -26.158 -40.064 24.384 1.00 0.00 TIP3 H +ATOM 24825 OH2 TIP3 187 -38.565 -23.445 23.766 1.00 0.00 TIP3 O +ATOM 24826 H1 TIP3 187 -39.248 -23.430 23.095 1.00 0.00 TIP3 H +ATOM 24827 H2 TIP3 187 -38.572 -22.528 24.068 1.00 0.00 TIP3 H +ATOM 24828 OH2 TIP3 188 -31.636 -37.331 23.789 1.00 0.00 TIP3 O +ATOM 24829 H1 TIP3 188 -31.390 -37.846 24.562 1.00 0.00 TIP3 H +ATOM 24830 H2 TIP3 188 -31.596 -36.426 24.159 1.00 0.00 TIP3 H +ATOM 24831 OH2 TIP3 189 -29.696 -22.022 22.065 1.00 0.00 TIP3 O +ATOM 24832 H1 TIP3 189 -28.715 -21.999 22.009 1.00 0.00 TIP3 H +ATOM 24833 H2 TIP3 189 -29.939 -22.775 21.505 1.00 0.00 TIP3 H +ATOM 24834 OH2 TIP3 190 -23.058 -22.759 24.833 1.00 0.00 TIP3 O +ATOM 24835 H1 TIP3 190 -23.258 -23.476 24.220 1.00 0.00 TIP3 H +ATOM 24836 H2 TIP3 190 -23.108 -21.987 24.211 1.00 0.00 TIP3 H +ATOM 24837 OH2 TIP3 191 -37.877 -38.664 36.717 1.00 0.00 TIP3 O +ATOM 24838 H1 TIP3 191 -37.862 -39.606 36.965 1.00 0.00 TIP3 H +ATOM 24839 H2 TIP3 191 -36.890 -38.544 36.685 1.00 0.00 TIP3 H +ATOM 24840 OH2 TIP3 192 -35.245 -39.487 38.844 1.00 0.00 TIP3 O +ATOM 24841 H1 TIP3 192 -34.717 -39.272 38.037 1.00 0.00 TIP3 H +ATOM 24842 H2 TIP3 192 -35.899 -40.079 38.444 1.00 0.00 TIP3 H +ATOM 24843 OH2 TIP3 193 -26.584 40.637 38.615 1.00 0.00 TIP3 O +ATOM 24844 H1 TIP3 193 -26.970 39.803 38.923 1.00 0.00 TIP3 H +ATOM 24845 H2 TIP3 193 -26.039 40.273 37.901 1.00 0.00 TIP3 H +ATOM 24846 OH2 TIP3 194 -23.731 -23.921 36.935 1.00 0.00 TIP3 O +ATOM 24847 H1 TIP3 194 -24.568 -24.077 36.437 1.00 0.00 TIP3 H +ATOM 24848 H2 TIP3 194 -23.895 -22.992 37.193 1.00 0.00 TIP3 H +ATOM 24849 OH2 TIP3 195 -9.286 -30.043 26.906 1.00 0.00 TIP3 O +ATOM 24850 H1 TIP3 195 -9.356 -29.075 26.943 1.00 0.00 TIP3 H +ATOM 24851 H2 TIP3 195 -10.062 -30.290 26.372 1.00 0.00 TIP3 H +ATOM 24852 OH2 TIP3 196 -10.471 -30.809 30.444 1.00 0.00 TIP3 O +ATOM 24853 H1 TIP3 196 -10.471 -31.446 31.179 1.00 0.00 TIP3 H +ATOM 24854 H2 TIP3 196 -10.863 -31.347 29.732 1.00 0.00 TIP3 H +ATOM 24855 OH2 TIP3 197 -18.103 -31.190 31.971 1.00 0.00 TIP3 O +ATOM 24856 H1 TIP3 197 -18.055 -31.766 32.752 1.00 0.00 TIP3 H +ATOM 24857 H2 TIP3 197 -17.425 -30.533 32.204 1.00 0.00 TIP3 H +ATOM 24858 OH2 TIP3 198 -6.905 -27.794 28.758 1.00 0.00 TIP3 O +ATOM 24859 H1 TIP3 198 -7.156 -28.600 29.237 1.00 0.00 TIP3 H +ATOM 24860 H2 TIP3 198 -6.737 -27.189 29.494 1.00 0.00 TIP3 H +ATOM 24861 OH2 TIP3 199 -17.215 -26.672 30.542 1.00 0.00 TIP3 O +ATOM 24862 H1 TIP3 199 -17.505 -27.540 30.192 1.00 0.00 TIP3 H +ATOM 24863 H2 TIP3 199 -16.253 -26.827 30.488 1.00 0.00 TIP3 H +ATOM 24864 OH2 TIP3 200 -20.546 -33.145 26.013 1.00 0.00 TIP3 O +ATOM 24865 H1 TIP3 200 -21.031 -32.300 25.980 1.00 0.00 TIP3 H +ATOM 24866 H2 TIP3 200 -21.126 -33.709 25.483 1.00 0.00 TIP3 H +ATOM 24867 OH2 TIP3 201 -19.835 -30.866 28.194 1.00 0.00 TIP3 O +ATOM 24868 H1 TIP3 201 -19.544 -31.706 28.596 1.00 0.00 TIP3 H +ATOM 24869 H2 TIP3 201 -19.195 -30.755 27.473 1.00 0.00 TIP3 H +ATOM 24870 OH2 TIP3 202 -9.676 -22.642 28.961 1.00 0.00 TIP3 O +ATOM 24871 H1 TIP3 202 -9.131 -23.391 28.617 1.00 0.00 TIP3 H +ATOM 24872 H2 TIP3 202 -10.171 -23.007 29.709 1.00 0.00 TIP3 H +ATOM 24873 OH2 TIP3 203 -12.140 -28.437 31.000 1.00 0.00 TIP3 O +ATOM 24874 H1 TIP3 203 -11.813 -29.011 30.292 1.00 0.00 TIP3 H +ATOM 24875 H2 TIP3 203 -11.296 -28.285 31.456 1.00 0.00 TIP3 H +ATOM 24876 OH2 TIP3 204 -3.503 -36.835 31.682 1.00 0.00 TIP3 O +ATOM 24877 H1 TIP3 204 -3.383 -36.148 32.379 1.00 0.00 TIP3 H +ATOM 24878 H2 TIP3 204 -2.986 -36.406 30.978 1.00 0.00 TIP3 H +ATOM 24879 OH2 TIP3 205 -8.927 -33.955 31.306 1.00 0.00 TIP3 O +ATOM 24880 H1 TIP3 205 -8.768 -34.922 31.282 1.00 0.00 TIP3 H +ATOM 24881 H2 TIP3 205 -9.037 -33.811 30.347 1.00 0.00 TIP3 H +ATOM 24882 OH2 TIP3 206 -15.996 -35.812 28.471 1.00 0.00 TIP3 O +ATOM 24883 H1 TIP3 206 -15.657 -35.059 27.928 1.00 0.00 TIP3 H +ATOM 24884 H2 TIP3 206 -16.234 -36.434 27.741 1.00 0.00 TIP3 H +ATOM 24885 OH2 TIP3 207 -7.438 -35.914 26.360 1.00 0.00 TIP3 O +ATOM 24886 H1 TIP3 207 -7.448 -36.091 27.339 1.00 0.00 TIP3 H +ATOM 24887 H2 TIP3 207 -7.311 -34.971 26.361 1.00 0.00 TIP3 H +ATOM 24888 OH2 TIP3 208 -19.209 -33.475 29.232 1.00 0.00 TIP3 O +ATOM 24889 H1 TIP3 208 -18.456 -33.932 29.615 1.00 0.00 TIP3 H +ATOM 24890 H2 TIP3 208 -19.087 -33.717 28.294 1.00 0.00 TIP3 H +ATOM 24891 OH2 TIP3 209 -14.090 -31.868 28.604 1.00 0.00 TIP3 O +ATOM 24892 H1 TIP3 209 -13.353 -32.434 28.893 1.00 0.00 TIP3 H +ATOM 24893 H2 TIP3 209 -14.533 -32.509 28.012 1.00 0.00 TIP3 H +ATOM 24894 OH2 TIP3 210 -3.119 -35.387 33.928 1.00 0.00 TIP3 O +ATOM 24895 H1 TIP3 210 -3.679 -34.590 33.766 1.00 0.00 TIP3 H +ATOM 24896 H2 TIP3 210 -3.051 -35.369 34.892 1.00 0.00 TIP3 H +ATOM 24897 OH2 TIP3 211 -16.841 -36.991 32.515 1.00 0.00 TIP3 O +ATOM 24898 H1 TIP3 211 -17.095 -36.444 31.727 1.00 0.00 TIP3 H +ATOM 24899 H2 TIP3 211 -17.527 -36.837 33.207 1.00 0.00 TIP3 H +ATOM 24900 OH2 TIP3 212 -9.584 -27.421 26.028 1.00 0.00 TIP3 O +ATOM 24901 H1 TIP3 212 -9.876 -27.763 25.158 1.00 0.00 TIP3 H +ATOM 24902 H2 TIP3 212 -10.147 -26.641 26.197 1.00 0.00 TIP3 H +ATOM 24903 OH2 TIP3 213 -14.403 -29.300 32.723 1.00 0.00 TIP3 O +ATOM 24904 H1 TIP3 213 -15.099 -28.662 32.971 1.00 0.00 TIP3 H +ATOM 24905 H2 TIP3 213 -13.698 -28.708 32.410 1.00 0.00 TIP3 H +ATOM 24906 OH2 TIP3 214 -6.299 -36.342 28.821 1.00 0.00 TIP3 O +ATOM 24907 H1 TIP3 214 -6.557 -37.166 29.253 1.00 0.00 TIP3 H +ATOM 24908 H2 TIP3 214 -5.634 -36.005 29.437 1.00 0.00 TIP3 H +ATOM 24909 OH2 TIP3 215 -17.300 -35.163 30.631 1.00 0.00 TIP3 O +ATOM 24910 H1 TIP3 215 -16.723 -34.374 30.768 1.00 0.00 TIP3 H +ATOM 24911 H2 TIP3 215 -16.876 -35.513 29.793 1.00 0.00 TIP3 H +ATOM 24912 OH2 TIP3 216 -15.942 -27.261 33.607 1.00 0.00 TIP3 O +ATOM 24913 H1 TIP3 216 -16.020 -26.394 33.180 1.00 0.00 TIP3 H +ATOM 24914 H2 TIP3 216 -16.843 -27.424 33.968 1.00 0.00 TIP3 H +ATOM 24915 OH2 TIP3 217 -19.913 -27.672 24.336 1.00 0.00 TIP3 O +ATOM 24916 H1 TIP3 217 -20.125 -27.311 23.465 1.00 0.00 TIP3 H +ATOM 24917 H2 TIP3 217 -19.800 -26.888 24.904 1.00 0.00 TIP3 H +ATOM 24918 OH2 TIP3 218 -6.284 -26.015 31.111 1.00 0.00 TIP3 O +ATOM 24919 H1 TIP3 218 -7.249 -25.933 31.243 1.00 0.00 TIP3 H +ATOM 24920 H2 TIP3 218 -5.969 -25.126 30.883 1.00 0.00 TIP3 H +ATOM 24921 OH2 TIP3 219 -5.895 -37.688 32.669 1.00 0.00 TIP3 O +ATOM 24922 H1 TIP3 219 -6.672 -37.198 32.365 1.00 0.00 TIP3 H +ATOM 24923 H2 TIP3 219 -5.228 -37.417 32.001 1.00 0.00 TIP3 H +ATOM 24924 OH2 TIP3 220 -13.030 -39.584 29.963 1.00 0.00 TIP3 O +ATOM 24925 H1 TIP3 220 -13.023 -40.542 30.038 1.00 0.00 TIP3 H +ATOM 24926 H2 TIP3 220 -13.896 -39.309 30.301 1.00 0.00 TIP3 H +ATOM 24927 OH2 TIP3 221 -8.010 -24.218 27.731 1.00 0.00 TIP3 O +ATOM 24928 H1 TIP3 221 -7.505 -24.973 27.351 1.00 0.00 TIP3 H +ATOM 24929 H2 TIP3 221 -7.442 -23.468 27.411 1.00 0.00 TIP3 H +ATOM 24930 OH2 TIP3 222 -6.893 -26.277 26.179 1.00 0.00 TIP3 O +ATOM 24931 H1 TIP3 222 -7.058 -27.044 25.598 1.00 0.00 TIP3 H +ATOM 24932 H2 TIP3 222 -6.718 -26.779 27.005 1.00 0.00 TIP3 H +ATOM 24933 OH2 TIP3 223 -5.211 -27.697 34.725 1.00 0.00 TIP3 O +ATOM 24934 H1 TIP3 223 -5.045 -28.387 34.043 1.00 0.00 TIP3 H +ATOM 24935 H2 TIP3 223 -4.945 -26.885 34.256 1.00 0.00 TIP3 H +ATOM 24936 OH2 TIP3 224 -10.686 -30.869 24.449 1.00 0.00 TIP3 O +ATOM 24937 H1 TIP3 224 -11.356 -30.225 24.144 1.00 0.00 TIP3 H +ATOM 24938 H2 TIP3 224 -9.979 -30.727 23.800 1.00 0.00 TIP3 H +ATOM 24939 OH2 TIP3 225 -10.560 -32.302 21.497 1.00 0.00 TIP3 O +ATOM 24940 H1 TIP3 225 -9.851 -32.224 22.152 1.00 0.00 TIP3 H +ATOM 24941 H2 TIP3 225 -10.330 -33.047 20.947 1.00 0.00 TIP3 H +ATOM 24942 OH2 TIP3 226 -3.292 -31.387 32.691 1.00 0.00 TIP3 O +ATOM 24943 H1 TIP3 226 -3.919 -30.641 32.759 1.00 0.00 TIP3 H +ATOM 24944 H2 TIP3 226 -2.754 -31.118 31.922 1.00 0.00 TIP3 H +ATOM 24945 OH2 TIP3 227 -7.223 -30.657 25.379 1.00 0.00 TIP3 O +ATOM 24946 H1 TIP3 227 -7.955 -30.369 25.979 1.00 0.00 TIP3 H +ATOM 24947 H2 TIP3 227 -6.731 -31.254 25.968 1.00 0.00 TIP3 H +ATOM 24948 OH2 TIP3 228 -7.292 -32.459 34.545 1.00 0.00 TIP3 O +ATOM 24949 H1 TIP3 228 -7.294 -31.634 35.061 1.00 0.00 TIP3 H +ATOM 24950 H2 TIP3 228 -7.909 -32.180 33.841 1.00 0.00 TIP3 H +ATOM 24951 OH2 TIP3 229 -15.619 -29.939 27.287 1.00 0.00 TIP3 O +ATOM 24952 H1 TIP3 229 -15.921 -30.314 26.420 1.00 0.00 TIP3 H +ATOM 24953 H2 TIP3 229 -15.011 -30.634 27.625 1.00 0.00 TIP3 H +ATOM 24954 OH2 TIP3 230 -14.337 -26.624 29.994 1.00 0.00 TIP3 O +ATOM 24955 H1 TIP3 230 -14.294 -27.081 29.144 1.00 0.00 TIP3 H +ATOM 24956 H2 TIP3 230 -13.522 -26.933 30.437 1.00 0.00 TIP3 H +ATOM 24957 OH2 TIP3 231 -15.292 -31.170 31.006 1.00 0.00 TIP3 O +ATOM 24958 H1 TIP3 231 -14.783 -31.117 30.168 1.00 0.00 TIP3 H +ATOM 24959 H2 TIP3 231 -14.862 -30.483 31.569 1.00 0.00 TIP3 H +ATOM 24960 OH2 TIP3 232 -8.864 -25.592 31.749 1.00 0.00 TIP3 O +ATOM 24961 H1 TIP3 232 -9.259 -25.155 32.511 1.00 0.00 TIP3 H +ATOM 24962 H2 TIP3 232 -9.072 -26.528 32.021 1.00 0.00 TIP3 H +ATOM 24963 OH2 TIP3 233 -14.320 -26.791 35.675 1.00 0.00 TIP3 O +ATOM 24964 H1 TIP3 233 -14.746 -26.071 36.192 1.00 0.00 TIP3 H +ATOM 24965 H2 TIP3 233 -14.969 -26.993 34.964 1.00 0.00 TIP3 H +ATOM 24966 OH2 TIP3 234 -8.353 -31.441 23.009 1.00 0.00 TIP3 O +ATOM 24967 H1 TIP3 234 -7.893 -31.222 23.856 1.00 0.00 TIP3 H +ATOM 24968 H2 TIP3 234 -7.939 -30.810 22.387 1.00 0.00 TIP3 H +ATOM 24969 OH2 TIP3 235 -17.395 -30.654 34.772 1.00 0.00 TIP3 O +ATOM 24970 H1 TIP3 235 -17.303 -29.988 35.479 1.00 0.00 TIP3 H +ATOM 24971 H2 TIP3 235 -18.358 -30.604 34.650 1.00 0.00 TIP3 H +ATOM 24972 OH2 TIP3 236 -10.897 -24.764 26.721 1.00 0.00 TIP3 O +ATOM 24973 H1 TIP3 236 -10.421 -24.372 27.452 1.00 0.00 TIP3 H +ATOM 24974 H2 TIP3 236 -11.409 -24.009 26.383 1.00 0.00 TIP3 H +ATOM 24975 OH2 TIP3 237 -15.790 -24.806 36.534 1.00 0.00 TIP3 O +ATOM 24976 H1 TIP3 237 -15.908 -24.765 35.562 1.00 0.00 TIP3 H +ATOM 24977 H2 TIP3 237 -16.652 -24.838 36.956 1.00 0.00 TIP3 H +ATOM 24978 OH2 TIP3 238 -4.642 -39.675 22.801 1.00 0.00 TIP3 O +ATOM 24979 H1 TIP3 238 -5.481 -39.629 23.309 1.00 0.00 TIP3 H +ATOM 24980 H2 TIP3 238 -4.461 -38.732 22.657 1.00 0.00 TIP3 H +ATOM 24981 OH2 TIP3 239 -16.669 -30.931 24.977 1.00 0.00 TIP3 O +ATOM 24982 H1 TIP3 239 -16.932 -30.168 24.416 1.00 0.00 TIP3 H +ATOM 24983 H2 TIP3 239 -17.305 -31.586 24.684 1.00 0.00 TIP3 H +ATOM 24984 OH2 TIP3 240 -20.567 -28.495 33.851 1.00 0.00 TIP3 O +ATOM 24985 H1 TIP3 240 -21.016 -28.599 32.993 1.00 0.00 TIP3 H +ATOM 24986 H2 TIP3 240 -20.465 -29.443 34.075 1.00 0.00 TIP3 H +ATOM 24987 OH2 TIP3 241 -20.794 -25.773 30.636 1.00 0.00 TIP3 O +ATOM 24988 H1 TIP3 241 -19.833 -25.855 30.534 1.00 0.00 TIP3 H +ATOM 24989 H2 TIP3 241 -20.894 -24.921 31.076 1.00 0.00 TIP3 H +ATOM 24990 OH2 TIP3 242 -2.581 -25.078 36.256 1.00 0.00 TIP3 O +ATOM 24991 H1 TIP3 242 -2.680 -26.041 36.304 1.00 0.00 TIP3 H +ATOM 24992 H2 TIP3 242 -3.425 -24.819 36.695 1.00 0.00 TIP3 H +ATOM 24993 OH2 TIP3 243 -11.567 -25.485 35.121 1.00 0.00 TIP3 O +ATOM 24994 H1 TIP3 243 -11.544 -24.673 35.681 1.00 0.00 TIP3 H +ATOM 24995 H2 TIP3 243 -12.405 -25.899 35.395 1.00 0.00 TIP3 H +ATOM 24996 OH2 TIP3 244 -10.964 -21.763 24.933 1.00 0.00 TIP3 O +ATOM 24997 H1 TIP3 244 -11.292 -21.805 24.023 1.00 0.00 TIP3 H +ATOM 24998 H2 TIP3 244 -11.162 -20.830 25.190 1.00 0.00 TIP3 H +ATOM 24999 OH2 TIP3 245 -17.536 -22.878 26.823 1.00 0.00 TIP3 O +ATOM 25000 H1 TIP3 245 -17.375 -23.304 27.692 1.00 0.00 TIP3 H +ATOM 25001 H2 TIP3 245 -18.362 -23.319 26.562 1.00 0.00 TIP3 H +ATOM 25002 OH2 TIP3 246 -8.398 -22.465 24.542 1.00 0.00 TIP3 O +ATOM 25003 H1 TIP3 246 -9.304 -22.289 24.904 1.00 0.00 TIP3 H +ATOM 25004 H2 TIP3 246 -7.878 -22.887 25.237 1.00 0.00 TIP3 H +ATOM 25005 OH2 TIP3 247 -5.440 -33.558 36.796 1.00 0.00 TIP3 O +ATOM 25006 H1 TIP3 247 -5.888 -33.109 36.061 1.00 0.00 TIP3 H +ATOM 25007 H2 TIP3 247 -5.384 -34.469 36.467 1.00 0.00 TIP3 H +ATOM 25008 OH2 TIP3 248 -18.331 -27.190 34.811 1.00 0.00 TIP3 O +ATOM 25009 H1 TIP3 248 -18.088 -27.668 35.646 1.00 0.00 TIP3 H +ATOM 25010 H2 TIP3 248 -19.147 -27.671 34.545 1.00 0.00 TIP3 H +ATOM 25011 OH2 TIP3 249 -15.497 -38.690 30.775 1.00 0.00 TIP3 O +ATOM 25012 H1 TIP3 249 -16.350 -38.881 30.336 1.00 0.00 TIP3 H +ATOM 25013 H2 TIP3 249 -15.728 -37.893 31.253 1.00 0.00 TIP3 H +ATOM 25014 OH2 TIP3 250 -10.928 -38.799 34.293 1.00 0.00 TIP3 O +ATOM 25015 H1 TIP3 250 -10.507 -39.490 34.804 1.00 0.00 TIP3 H +ATOM 25016 H2 TIP3 250 -11.837 -39.140 34.141 1.00 0.00 TIP3 H +ATOM 25017 OH2 TIP3 251 -7.685 -35.241 34.943 1.00 0.00 TIP3 O +ATOM 25018 H1 TIP3 251 -8.277 -35.402 35.715 1.00 0.00 TIP3 H +ATOM 25019 H2 TIP3 251 -7.815 -34.298 34.742 1.00 0.00 TIP3 H +ATOM 25020 OH2 TIP3 252 -6.900 -30.289 20.867 1.00 0.00 TIP3 O +ATOM 25021 H1 TIP3 252 -6.897 -30.523 19.931 1.00 0.00 TIP3 H +ATOM 25022 H2 TIP3 252 -6.006 -29.959 21.010 1.00 0.00 TIP3 H +ATOM 25023 OH2 TIP3 253 -11.165 -36.579 21.671 1.00 0.00 TIP3 O +ATOM 25024 H1 TIP3 253 -11.691 -36.588 22.486 1.00 0.00 TIP3 H +ATOM 25025 H2 TIP3 253 -11.656 -37.199 21.103 1.00 0.00 TIP3 H +ATOM 25026 OH2 TIP3 254 -15.498 -33.601 31.888 1.00 0.00 TIP3 O +ATOM 25027 H1 TIP3 254 -16.261 -33.375 32.418 1.00 0.00 TIP3 H +ATOM 25028 H2 TIP3 254 -15.381 -32.701 31.464 1.00 0.00 TIP3 H +ATOM 25029 OH2 TIP3 255 -15.554 -33.653 26.894 1.00 0.00 TIP3 O +ATOM 25030 H1 TIP3 255 -16.487 -33.878 26.721 1.00 0.00 TIP3 H +ATOM 25031 H2 TIP3 255 -15.142 -33.913 26.044 1.00 0.00 TIP3 H +ATOM 25032 OH2 TIP3 256 -9.981 -33.109 25.569 1.00 0.00 TIP3 O +ATOM 25033 H1 TIP3 256 -10.401 -32.279 25.262 1.00 0.00 TIP3 H +ATOM 25034 H2 TIP3 256 -9.300 -33.240 24.912 1.00 0.00 TIP3 H +ATOM 25035 OH2 TIP3 257 -10.953 -32.887 37.035 1.00 0.00 TIP3 O +ATOM 25036 H1 TIP3 257 -11.448 -33.685 37.347 1.00 0.00 TIP3 H +ATOM 25037 H2 TIP3 257 -10.114 -32.987 37.512 1.00 0.00 TIP3 H +ATOM 25038 OH2 TIP3 258 -8.769 -33.435 28.440 1.00 0.00 TIP3 O +ATOM 25039 H1 TIP3 258 -9.306 -33.014 27.754 1.00 0.00 TIP3 H +ATOM 25040 H2 TIP3 258 -9.015 -34.365 28.204 1.00 0.00 TIP3 H +ATOM 25041 OH2 TIP3 259 -17.988 -33.434 33.653 1.00 0.00 TIP3 O +ATOM 25042 H1 TIP3 259 -17.834 -32.930 34.482 1.00 0.00 TIP3 H +ATOM 25043 H2 TIP3 259 -18.509 -34.191 33.959 1.00 0.00 TIP3 H +ATOM 25044 OH2 TIP3 260 -21.289 -36.363 27.565 1.00 0.00 TIP3 O +ATOM 25045 H1 TIP3 260 -20.580 -36.373 28.234 1.00 0.00 TIP3 H +ATOM 25046 H2 TIP3 260 -20.822 -36.728 26.787 1.00 0.00 TIP3 H +ATOM 25047 OH2 TIP3 261 -19.919 -35.538 23.190 1.00 0.00 TIP3 O +ATOM 25048 H1 TIP3 261 -19.481 -35.154 22.430 1.00 0.00 TIP3 H +ATOM 25049 H2 TIP3 261 -20.664 -34.934 23.343 1.00 0.00 TIP3 H +ATOM 25050 OH2 TIP3 262 -9.804 -32.061 32.958 1.00 0.00 TIP3 O +ATOM 25051 H1 TIP3 262 -9.401 -32.767 32.395 1.00 0.00 TIP3 H +ATOM 25052 H2 TIP3 262 -10.267 -32.567 33.649 1.00 0.00 TIP3 H +ATOM 25053 OH2 TIP3 263 -13.182 -35.905 27.870 1.00 0.00 TIP3 O +ATOM 25054 H1 TIP3 263 -14.016 -36.180 28.266 1.00 0.00 TIP3 H +ATOM 25055 H2 TIP3 263 -12.496 -36.241 28.489 1.00 0.00 TIP3 H +ATOM 25056 OH2 TIP3 264 -18.236 -34.566 26.800 1.00 0.00 TIP3 O +ATOM 25057 H1 TIP3 264 -19.068 -34.368 26.321 1.00 0.00 TIP3 H +ATOM 25058 H2 TIP3 264 -17.887 -35.318 26.284 1.00 0.00 TIP3 H +ATOM 25059 OH2 TIP3 265 -14.591 -34.388 24.351 1.00 0.00 TIP3 O +ATOM 25060 H1 TIP3 265 -13.622 -34.418 24.522 1.00 0.00 TIP3 H +ATOM 25061 H2 TIP3 265 -14.734 -33.746 23.637 1.00 0.00 TIP3 H +ATOM 25062 OH2 TIP3 266 -8.536 -36.793 31.082 1.00 0.00 TIP3 O +ATOM 25063 H1 TIP3 266 -9.264 -36.785 31.730 1.00 0.00 TIP3 H +ATOM 25064 H2 TIP3 266 -9.008 -37.129 30.292 1.00 0.00 TIP3 H +ATOM 25065 OH2 TIP3 267 -15.848 -33.321 21.891 1.00 0.00 TIP3 O +ATOM 25066 H1 TIP3 267 -16.351 -33.758 21.197 1.00 0.00 TIP3 H +ATOM 25067 H2 TIP3 267 -14.994 -33.144 21.498 1.00 0.00 TIP3 H +ATOM 25068 OH2 TIP3 268 -5.384 -21.151 37.457 1.00 0.00 TIP3 O +ATOM 25069 H1 TIP3 268 -5.106 -20.811 36.587 1.00 0.00 TIP3 H +ATOM 25070 H2 TIP3 268 -4.620 -20.903 38.003 1.00 0.00 TIP3 H +ATOM 25071 OH2 TIP3 269 -17.715 -28.563 36.984 1.00 0.00 TIP3 O +ATOM 25072 H1 TIP3 269 -16.970 -28.500 37.611 1.00 0.00 TIP3 H +ATOM 25073 H2 TIP3 269 -18.463 -28.694 37.613 1.00 0.00 TIP3 H +ATOM 25074 OH2 TIP3 270 -11.669 -33.287 29.736 1.00 0.00 TIP3 O +ATOM 25075 H1 TIP3 270 -11.144 -33.859 29.153 1.00 0.00 TIP3 H +ATOM 25076 H2 TIP3 270 -11.817 -33.874 30.482 1.00 0.00 TIP3 H +ATOM 25077 OH2 TIP3 271 -16.727 -37.185 26.218 1.00 0.00 TIP3 O +ATOM 25078 H1 TIP3 271 -17.089 -38.079 26.180 1.00 0.00 TIP3 H +ATOM 25079 H2 TIP3 271 -15.953 -37.272 25.637 1.00 0.00 TIP3 H +ATOM 25080 OH2 TIP3 272 -13.132 -35.022 32.262 1.00 0.00 TIP3 O +ATOM 25081 H1 TIP3 272 -13.800 -34.327 32.165 1.00 0.00 TIP3 H +ATOM 25082 H2 TIP3 272 -12.449 -34.620 32.834 1.00 0.00 TIP3 H +ATOM 25083 OH2 TIP3 273 -12.418 -28.818 23.877 1.00 0.00 TIP3 O +ATOM 25084 H1 TIP3 273 -13.260 -29.101 23.485 1.00 0.00 TIP3 H +ATOM 25085 H2 TIP3 273 -12.720 -28.571 24.773 1.00 0.00 TIP3 H +ATOM 25086 OH2 TIP3 274 -5.236 -29.516 32.661 1.00 0.00 TIP3 O +ATOM 25087 H1 TIP3 274 -4.709 -29.037 31.992 1.00 0.00 TIP3 H +ATOM 25088 H2 TIP3 274 -6.109 -29.528 32.219 1.00 0.00 TIP3 H +ATOM 25089 OH2 TIP3 275 -8.649 -35.927 22.117 1.00 0.00 TIP3 O +ATOM 25090 H1 TIP3 275 -9.606 -35.828 21.909 1.00 0.00 TIP3 H +ATOM 25091 H2 TIP3 275 -8.317 -35.049 22.285 1.00 0.00 TIP3 H +ATOM 25092 OH2 TIP3 276 -10.990 -28.454 35.104 1.00 0.00 TIP3 O +ATOM 25093 H1 TIP3 276 -11.326 -28.915 35.878 1.00 0.00 TIP3 H +ATOM 25094 H2 TIP3 276 -11.277 -27.548 35.248 1.00 0.00 TIP3 H +ATOM 25095 OH2 TIP3 277 -17.335 -29.352 29.659 1.00 0.00 TIP3 O +ATOM 25096 H1 TIP3 277 -16.707 -29.450 28.918 1.00 0.00 TIP3 H +ATOM 25097 H2 TIP3 277 -17.285 -30.218 30.104 1.00 0.00 TIP3 H +ATOM 25098 OH2 TIP3 278 -10.313 -27.215 23.081 1.00 0.00 TIP3 O +ATOM 25099 H1 TIP3 278 -10.840 -26.405 23.186 1.00 0.00 TIP3 H +ATOM 25100 H2 TIP3 278 -11.028 -27.884 23.041 1.00 0.00 TIP3 H +ATOM 25101 OH2 TIP3 279 -20.362 -30.975 34.912 1.00 0.00 TIP3 O +ATOM 25102 H1 TIP3 279 -20.257 -31.404 35.785 1.00 0.00 TIP3 H +ATOM 25103 H2 TIP3 279 -21.008 -31.547 34.458 1.00 0.00 TIP3 H +ATOM 25104 OH2 TIP3 280 -13.376 -31.432 37.062 1.00 0.00 TIP3 O +ATOM 25105 H1 TIP3 280 -13.654 -31.731 36.193 1.00 0.00 TIP3 H +ATOM 25106 H2 TIP3 280 -12.441 -31.734 37.081 1.00 0.00 TIP3 H +ATOM 25107 OH2 TIP3 281 -8.644 -26.002 35.043 1.00 0.00 TIP3 O +ATOM 25108 H1 TIP3 281 -9.594 -25.903 34.865 1.00 0.00 TIP3 H +ATOM 25109 H2 TIP3 281 -8.670 -25.758 35.995 1.00 0.00 TIP3 H +ATOM 25110 OH2 TIP3 282 -3.005 -28.035 36.217 1.00 0.00 TIP3 O +ATOM 25111 H1 TIP3 282 -3.904 -27.803 35.874 1.00 0.00 TIP3 H +ATOM 25112 H2 TIP3 282 -2.474 -28.084 35.389 1.00 0.00 TIP3 H +ATOM 25113 OH2 TIP3 283 -4.780 -25.070 23.793 1.00 0.00 TIP3 O +ATOM 25114 H1 TIP3 283 -5.051 -25.923 24.160 1.00 0.00 TIP3 H +ATOM 25115 H2 TIP3 283 -4.401 -25.265 22.933 1.00 0.00 TIP3 H +ATOM 25116 OH2 TIP3 284 -7.495 -30.226 30.938 1.00 0.00 TIP3 O +ATOM 25117 H1 TIP3 284 -8.433 -30.425 30.785 1.00 0.00 TIP3 H +ATOM 25118 H2 TIP3 284 -7.058 -30.974 30.477 1.00 0.00 TIP3 H +ATOM 25119 OH2 TIP3 285 -15.019 -25.891 27.082 1.00 0.00 TIP3 O +ATOM 25120 H1 TIP3 285 -14.525 -25.086 26.859 1.00 0.00 TIP3 H +ATOM 25121 H2 TIP3 285 -15.879 -25.678 26.703 1.00 0.00 TIP3 H +ATOM 25122 OH2 TIP3 286 -13.538 -28.218 26.597 1.00 0.00 TIP3 O +ATOM 25123 H1 TIP3 286 -13.954 -27.336 26.613 1.00 0.00 TIP3 H +ATOM 25124 H2 TIP3 286 -14.252 -28.763 26.988 1.00 0.00 TIP3 H +ATOM 25125 OH2 TIP3 287 -13.157 -24.071 33.031 1.00 0.00 TIP3 O +ATOM 25126 H1 TIP3 287 -12.701 -23.264 32.726 1.00 0.00 TIP3 H +ATOM 25127 H2 TIP3 287 -12.492 -24.393 33.662 1.00 0.00 TIP3 H +ATOM 25128 OH2 TIP3 288 -14.907 -23.282 26.099 1.00 0.00 TIP3 O +ATOM 25129 H1 TIP3 288 -15.864 -23.121 26.248 1.00 0.00 TIP3 H +ATOM 25130 H2 TIP3 288 -14.529 -22.429 26.391 1.00 0.00 TIP3 H +ATOM 25131 OH2 TIP3 289 -9.621 -28.072 32.561 1.00 0.00 TIP3 O +ATOM 25132 H1 TIP3 289 -9.920 -28.264 33.480 1.00 0.00 TIP3 H +ATOM 25133 H2 TIP3 289 -9.007 -28.810 32.395 1.00 0.00 TIP3 H +ATOM 25134 OH2 TIP3 290 -6.743 -23.485 35.056 1.00 0.00 TIP3 O +ATOM 25135 H1 TIP3 290 -7.488 -23.973 34.666 1.00 0.00 TIP3 H +ATOM 25136 H2 TIP3 290 -6.618 -22.761 34.410 1.00 0.00 TIP3 H +ATOM 25137 OH2 TIP3 291 -2.719 -22.555 22.029 1.00 0.00 TIP3 O +ATOM 25138 H1 TIP3 291 -2.126 -21.929 21.615 1.00 0.00 TIP3 H +ATOM 25139 H2 TIP3 291 -3.544 -22.052 22.140 1.00 0.00 TIP3 H +ATOM 25140 OH2 TIP3 292 -18.680 -36.288 34.403 1.00 0.00 TIP3 O +ATOM 25141 H1 TIP3 292 -19.549 -35.874 34.589 1.00 0.00 TIP3 H +ATOM 25142 H2 TIP3 292 -18.780 -37.063 34.999 1.00 0.00 TIP3 H +ATOM 25143 OH2 TIP3 293 -6.487 -28.336 23.963 1.00 0.00 TIP3 O +ATOM 25144 H1 TIP3 293 -6.761 -29.170 24.397 1.00 0.00 TIP3 H +ATOM 25145 H2 TIP3 293 -5.533 -28.365 24.089 1.00 0.00 TIP3 H +ATOM 25146 OH2 TIP3 294 -19.138 -24.498 32.798 1.00 0.00 TIP3 O +ATOM 25147 H1 TIP3 294 -18.764 -25.394 32.831 1.00 0.00 TIP3 H +ATOM 25148 H2 TIP3 294 -18.908 -24.043 33.594 1.00 0.00 TIP3 H +ATOM 25149 OH2 TIP3 295 -17.791 -29.128 23.145 1.00 0.00 TIP3 O +ATOM 25150 H1 TIP3 295 -18.538 -28.740 23.645 1.00 0.00 TIP3 H +ATOM 25151 H2 TIP3 295 -17.330 -28.331 22.833 1.00 0.00 TIP3 H +ATOM 25152 OH2 TIP3 296 -9.985 -36.380 33.525 1.00 0.00 TIP3 O +ATOM 25153 H1 TIP3 296 -9.232 -36.408 34.124 1.00 0.00 TIP3 H +ATOM 25154 H2 TIP3 296 -10.358 -37.281 33.631 1.00 0.00 TIP3 H +ATOM 25155 OH2 TIP3 297 -9.135 -37.014 24.515 1.00 0.00 TIP3 O +ATOM 25156 H1 TIP3 297 -9.002 -36.433 23.750 1.00 0.00 TIP3 H +ATOM 25157 H2 TIP3 297 -8.727 -36.489 25.234 1.00 0.00 TIP3 H +ATOM 25158 OH2 TIP3 298 -11.411 -24.646 23.409 1.00 0.00 TIP3 O +ATOM 25159 H1 TIP3 298 -12.349 -24.323 23.443 1.00 0.00 TIP3 H +ATOM 25160 H2 TIP3 298 -11.089 -24.150 22.642 1.00 0.00 TIP3 H +ATOM 25161 OH2 TIP3 299 -12.107 -35.037 25.282 1.00 0.00 TIP3 O +ATOM 25162 H1 TIP3 299 -11.253 -34.585 25.408 1.00 0.00 TIP3 H +ATOM 25163 H2 TIP3 299 -12.232 -35.368 26.198 1.00 0.00 TIP3 H +ATOM 25164 OH2 TIP3 300 -11.469 -34.118 34.560 1.00 0.00 TIP3 O +ATOM 25165 H1 TIP3 300 -11.318 -33.560 35.351 1.00 0.00 TIP3 H +ATOM 25166 H2 TIP3 300 -10.786 -34.815 34.578 1.00 0.00 TIP3 H +ATOM 25167 OH2 TIP3 301 -11.415 -37.958 25.987 1.00 0.00 TIP3 O +ATOM 25168 H1 TIP3 301 -11.465 -37.506 26.849 1.00 0.00 TIP3 H +ATOM 25169 H2 TIP3 301 -10.519 -37.635 25.768 1.00 0.00 TIP3 H +ATOM 25170 OH2 TIP3 302 -14.097 -23.659 23.346 1.00 0.00 TIP3 O +ATOM 25171 H1 TIP3 302 -14.048 -22.849 22.805 1.00 0.00 TIP3 H +ATOM 25172 H2 TIP3 302 -14.485 -23.349 24.191 1.00 0.00 TIP3 H +ATOM 25173 OH2 TIP3 303 -15.522 -36.944 23.031 1.00 0.00 TIP3 O +ATOM 25174 H1 TIP3 303 -15.545 -36.032 23.350 1.00 0.00 TIP3 H +ATOM 25175 H2 TIP3 303 -14.573 -37.163 23.102 1.00 0.00 TIP3 H +ATOM 25176 OH2 TIP3 304 -5.320 -36.237 35.399 1.00 0.00 TIP3 O +ATOM 25177 H1 TIP3 304 -6.235 -35.900 35.225 1.00 0.00 TIP3 H +ATOM 25178 H2 TIP3 304 -5.015 -36.289 34.474 1.00 0.00 TIP3 H +ATOM 25179 OH2 TIP3 305 -6.594 -32.405 29.404 1.00 0.00 TIP3 O +ATOM 25180 H1 TIP3 305 -7.431 -32.833 29.094 1.00 0.00 TIP3 H +ATOM 25181 H2 TIP3 305 -6.172 -33.145 29.893 1.00 0.00 TIP3 H +ATOM 25182 OH2 TIP3 306 -17.183 -26.551 22.092 1.00 0.00 TIP3 O +ATOM 25183 H1 TIP3 306 -16.569 -25.848 22.318 1.00 0.00 TIP3 H +ATOM 25184 H2 TIP3 306 -16.739 -26.959 21.327 1.00 0.00 TIP3 H +ATOM 25185 OH2 TIP3 307 -5.642 -23.099 31.011 1.00 0.00 TIP3 O +ATOM 25186 H1 TIP3 307 -5.568 -22.435 30.285 1.00 0.00 TIP3 H +ATOM 25187 H2 TIP3 307 -4.681 -23.160 31.238 1.00 0.00 TIP3 H +ATOM 25188 OH2 TIP3 308 -18.224 -38.917 29.902 1.00 0.00 TIP3 O +ATOM 25189 H1 TIP3 308 -18.252 -38.976 28.903 1.00 0.00 TIP3 H +ATOM 25190 H2 TIP3 308 -18.414 -39.852 30.021 1.00 0.00 TIP3 H +ATOM 25191 OH2 TIP3 309 -19.210 -25.124 26.027 1.00 0.00 TIP3 O +ATOM 25192 H1 TIP3 309 -20.070 -24.695 25.918 1.00 0.00 TIP3 H +ATOM 25193 H2 TIP3 309 -18.727 -24.718 25.294 1.00 0.00 TIP3 H +ATOM 25194 OH2 TIP3 310 -19.882 -22.587 37.196 1.00 0.00 TIP3 O +ATOM 25195 H1 TIP3 310 -19.389 -22.664 38.039 1.00 0.00 TIP3 H +ATOM 25196 H2 TIP3 310 -20.438 -23.382 37.198 1.00 0.00 TIP3 H +ATOM 25197 OH2 TIP3 311 -15.272 -23.602 38.893 1.00 0.00 TIP3 O +ATOM 25198 H1 TIP3 311 -14.508 -24.059 39.270 1.00 0.00 TIP3 H +ATOM 25199 H2 TIP3 311 -15.206 -23.875 37.961 1.00 0.00 TIP3 H +ATOM 25200 OH2 TIP3 312 -8.773 -25.181 37.682 1.00 0.00 TIP3 O +ATOM 25201 H1 TIP3 312 -9.105 -26.064 37.955 1.00 0.00 TIP3 H +ATOM 25202 H2 TIP3 312 -7.988 -25.072 38.261 1.00 0.00 TIP3 H +ATOM 25203 OH2 TIP3 313 -20.049 -28.701 38.257 1.00 0.00 TIP3 O +ATOM 25204 H1 TIP3 313 -19.938 -29.645 38.038 1.00 0.00 TIP3 H +ATOM 25205 H2 TIP3 313 -20.808 -28.464 37.700 1.00 0.00 TIP3 H +ATOM 25206 OH2 TIP3 314 -13.305 -28.738 37.652 1.00 0.00 TIP3 O +ATOM 25207 H1 TIP3 314 -13.660 -28.396 36.806 1.00 0.00 TIP3 H +ATOM 25208 H2 TIP3 314 -13.287 -29.719 37.542 1.00 0.00 TIP3 H +ATOM 25209 OH2 TIP3 315 -7.662 -28.895 35.074 1.00 0.00 TIP3 O +ATOM 25210 H1 TIP3 315 -6.849 -28.342 35.041 1.00 0.00 TIP3 H +ATOM 25211 H2 TIP3 315 -8.331 -28.194 35.089 1.00 0.00 TIP3 H +ATOM 25212 OH2 TIP3 316 -19.085 -31.478 37.684 1.00 0.00 TIP3 O +ATOM 25213 H1 TIP3 316 -18.684 -32.349 37.639 1.00 0.00 TIP3 H +ATOM 25214 H2 TIP3 316 -19.331 -31.439 38.623 1.00 0.00 TIP3 H +ATOM 25215 OH2 TIP3 317 -15.297 -32.629 34.871 1.00 0.00 TIP3 O +ATOM 25216 H1 TIP3 317 -15.766 -31.884 35.294 1.00 0.00 TIP3 H +ATOM 25217 H2 TIP3 317 -14.746 -32.129 34.235 1.00 0.00 TIP3 H +ATOM 25218 OH2 TIP3 318 -10.118 -29.971 38.381 1.00 0.00 TIP3 O +ATOM 25219 H1 TIP3 318 -9.167 -30.054 38.246 1.00 0.00 TIP3 H +ATOM 25220 H2 TIP3 318 -10.323 -30.750 38.920 1.00 0.00 TIP3 H +ATOM 25221 OH2 TIP3 319 -4.111 -29.801 20.329 1.00 0.00 TIP3 O +ATOM 25222 H1 TIP3 319 -4.258 -30.250 19.486 1.00 0.00 TIP3 H +ATOM 25223 H2 TIP3 319 -4.004 -28.889 20.054 1.00 0.00 TIP3 H +ATOM 25224 OH2 TIP3 320 -14.851 -35.183 36.063 1.00 0.00 TIP3 O +ATOM 25225 H1 TIP3 320 -14.482 -35.864 35.468 1.00 0.00 TIP3 H +ATOM 25226 H2 TIP3 320 -14.700 -34.321 35.621 1.00 0.00 TIP3 H +ATOM 25227 OH2 TIP3 321 -14.379 -36.815 33.646 1.00 0.00 TIP3 O +ATOM 25228 H1 TIP3 321 -13.798 -36.405 32.941 1.00 0.00 TIP3 H +ATOM 25229 H2 TIP3 321 -15.137 -37.147 33.122 1.00 0.00 TIP3 H +ATOM 25230 OH2 TIP3 322 -12.936 -31.324 33.827 1.00 0.00 TIP3 O +ATOM 25231 H1 TIP3 322 -12.118 -31.438 33.328 1.00 0.00 TIP3 H +ATOM 25232 H2 TIP3 322 -13.245 -30.455 33.516 1.00 0.00 TIP3 H +ATOM 25233 OH2 TIP3 323 -8.501 -33.574 38.809 1.00 0.00 TIP3 O +ATOM 25234 H1 TIP3 323 -8.213 -34.487 38.676 1.00 0.00 TIP3 H +ATOM 25235 H2 TIP3 323 -7.657 -33.094 38.873 1.00 0.00 TIP3 H +ATOM 25236 OH2 TIP3 324 -7.121 -30.753 37.029 1.00 0.00 TIP3 O +ATOM 25237 H1 TIP3 324 -7.384 -30.049 36.399 1.00 0.00 TIP3 H +ATOM 25238 H2 TIP3 324 -6.157 -30.786 36.852 1.00 0.00 TIP3 H +ATOM 25239 OH2 TIP3 325 -16.396 -33.911 37.952 1.00 0.00 TIP3 O +ATOM 25240 H1 TIP3 325 -17.139 -34.541 37.883 1.00 0.00 TIP3 H +ATOM 25241 H2 TIP3 325 -15.712 -34.326 37.396 1.00 0.00 TIP3 H +ATOM 25242 OH2 TIP3 326 -13.589 -39.297 34.129 1.00 0.00 TIP3 O +ATOM 25243 H1 TIP3 326 -13.763 -38.346 33.964 1.00 0.00 TIP3 H +ATOM 25244 H2 TIP3 326 -14.311 -39.711 33.648 1.00 0.00 TIP3 H +ATOM 25245 OH2 TIP3 327 -12.364 -35.007 37.671 1.00 0.00 TIP3 O +ATOM 25246 H1 TIP3 327 -12.620 -35.278 38.576 1.00 0.00 TIP3 H +ATOM 25247 H2 TIP3 327 -13.152 -35.267 37.181 1.00 0.00 TIP3 H +ATOM 25248 OH2 TIP3 328 -9.644 -35.849 36.770 1.00 0.00 TIP3 O +ATOM 25249 H1 TIP3 328 -10.616 -35.825 36.832 1.00 0.00 TIP3 H +ATOM 25250 H2 TIP3 328 -9.402 -36.457 37.489 1.00 0.00 TIP3 H +ATOM 25251 OH2 TIP3 329 -8.065 -37.020 38.566 1.00 0.00 TIP3 O +ATOM 25252 H1 TIP3 329 -8.279 -37.968 38.415 1.00 0.00 TIP3 H +ATOM 25253 H2 TIP3 329 -8.434 -36.797 39.450 1.00 0.00 TIP3 H +ATOM 25254 OH2 TIP3 330 -18.272 -36.048 37.736 1.00 0.00 TIP3 O +ATOM 25255 H1 TIP3 330 -18.000 -36.821 37.229 1.00 0.00 TIP3 H +ATOM 25256 H2 TIP3 330 -18.374 -36.431 38.644 1.00 0.00 TIP3 H +ATOM 25257 OH2 TIP3 331 -13.485 40.178 36.748 1.00 0.00 TIP3 O +ATOM 25258 H1 TIP3 331 -12.724 39.594 36.764 1.00 0.00 TIP3 H +ATOM 25259 H2 TIP3 331 -13.501 40.414 35.793 1.00 0.00 TIP3 H +ATOM 25260 OH2 TIP3 332 -12.953 -38.263 38.787 1.00 0.00 TIP3 O +ATOM 25261 H1 TIP3 332 -13.185 -38.871 38.056 1.00 0.00 TIP3 H +ATOM 25262 H2 TIP3 332 -13.648 -37.589 38.741 1.00 0.00 TIP3 H +ATOM 25263 OH2 TIP3 333 -13.506 -21.492 21.823 1.00 0.00 TIP3 O +ATOM 25264 H1 TIP3 333 -12.626 -21.213 22.121 1.00 0.00 TIP3 H +ATOM 25265 H2 TIP3 333 -13.863 -20.711 21.404 1.00 0.00 TIP3 H +ATOM 25266 OH2 TIP3 334 -21.256 -21.518 26.434 1.00 0.00 TIP3 O +ATOM 25267 H1 TIP3 334 -21.953 -22.009 25.947 1.00 0.00 TIP3 H +ATOM 25268 H2 TIP3 334 -20.985 -22.155 27.123 1.00 0.00 TIP3 H +ATOM 25269 OH2 TIP3 335 -20.469 -23.360 28.331 1.00 0.00 TIP3 O +ATOM 25270 H1 TIP3 335 -20.795 -24.230 28.587 1.00 0.00 TIP3 H +ATOM 25271 H2 TIP3 335 -20.185 -22.994 29.193 1.00 0.00 TIP3 H +ATOM 25272 OH2 TIP3 336 -2.951 -22.507 31.239 1.00 0.00 TIP3 O +ATOM 25273 H1 TIP3 336 -2.813 -22.417 32.200 1.00 0.00 TIP3 H +ATOM 25274 H2 TIP3 336 -2.213 -21.972 30.920 1.00 0.00 TIP3 H +ATOM 25275 OH2 TIP3 337 -3.334 -22.957 34.167 1.00 0.00 TIP3 O +ATOM 25276 H1 TIP3 337 -3.770 -23.747 33.795 1.00 0.00 TIP3 H +ATOM 25277 H2 TIP3 337 -2.880 -23.381 34.917 1.00 0.00 TIP3 H +ATOM 25278 OH2 TIP3 338 -4.863 -27.254 38.933 1.00 0.00 TIP3 O +ATOM 25279 H1 TIP3 338 -5.788 -27.248 39.248 1.00 0.00 TIP3 H +ATOM 25280 H2 TIP3 338 -4.516 -26.399 39.243 1.00 0.00 TIP3 H +ATOM 25281 OH2 TIP3 339 -3.494 -28.932 24.213 1.00 0.00 TIP3 O +ATOM 25282 H1 TIP3 339 -2.746 -28.406 24.542 1.00 0.00 TIP3 H +ATOM 25283 H2 TIP3 339 -3.658 -29.563 24.950 1.00 0.00 TIP3 H +ATOM 25284 OH2 TIP3 340 -3.326 -30.846 26.215 1.00 0.00 TIP3 O +ATOM 25285 H1 TIP3 340 -4.123 -31.374 26.495 1.00 0.00 TIP3 H +ATOM 25286 H2 TIP3 340 -2.884 -30.821 27.081 1.00 0.00 TIP3 H +ATOM 25287 OH2 TIP3 341 -3.461 -28.135 31.145 1.00 0.00 TIP3 O +ATOM 25288 H1 TIP3 341 -2.651 -28.549 30.800 1.00 0.00 TIP3 H +ATOM 25289 H2 TIP3 341 -3.261 -27.186 31.019 1.00 0.00 TIP3 H +ATOM 25290 OH2 TIP3 342 -4.873 -25.219 33.423 1.00 0.00 TIP3 O +ATOM 25291 H1 TIP3 342 -5.531 -24.897 34.060 1.00 0.00 TIP3 H +ATOM 25292 H2 TIP3 342 -5.422 -25.641 32.734 1.00 0.00 TIP3 H +ATOM 25293 OH2 TIP3 343 -2.819 -30.891 22.569 1.00 0.00 TIP3 O +ATOM 25294 H1 TIP3 343 -3.464 -30.697 21.863 1.00 0.00 TIP3 H +ATOM 25295 H2 TIP3 343 -3.120 -30.291 23.271 1.00 0.00 TIP3 H +ATOM 25296 OH2 TIP3 344 -5.371 -32.416 26.776 1.00 0.00 TIP3 O +ATOM 25297 H1 TIP3 344 -5.521 -33.371 26.794 1.00 0.00 TIP3 H +ATOM 25298 H2 TIP3 344 -5.721 -32.188 27.670 1.00 0.00 TIP3 H +ATOM 25299 OH2 TIP3 345 -20.344 -30.219 30.847 1.00 0.00 TIP3 O +ATOM 25300 H1 TIP3 345 -20.213 -30.354 29.883 1.00 0.00 TIP3 H +ATOM 25301 H2 TIP3 345 -19.454 -30.470 31.176 1.00 0.00 TIP3 H +ATOM 25302 OH2 TIP3 346 -4.500 -30.385 36.462 1.00 0.00 TIP3 O +ATOM 25303 H1 TIP3 346 -3.895 -31.153 36.572 1.00 0.00 TIP3 H +ATOM 25304 H2 TIP3 346 -3.886 -29.624 36.461 1.00 0.00 TIP3 H +ATOM 25305 OH2 TIP3 347 -3.031 -32.518 37.092 1.00 0.00 TIP3 O +ATOM 25306 H1 TIP3 347 -3.914 -32.918 36.969 1.00 0.00 TIP3 H +ATOM 25307 H2 TIP3 347 -2.462 -33.304 37.019 1.00 0.00 TIP3 H +ATOM 25308 OH2 TIP3 348 -5.063 -34.220 30.653 1.00 0.00 TIP3 O +ATOM 25309 H1 TIP3 348 -4.102 -34.002 30.628 1.00 0.00 TIP3 H +ATOM 25310 H2 TIP3 348 -5.227 -34.133 31.607 1.00 0.00 TIP3 H +ATOM 25311 OH2 TIP3 349 -5.001 -33.469 33.419 1.00 0.00 TIP3 O +ATOM 25312 H1 TIP3 349 -5.901 -33.187 33.696 1.00 0.00 TIP3 H +ATOM 25313 H2 TIP3 349 -4.560 -32.611 33.219 1.00 0.00 TIP3 H +ATOM 25314 OH2 TIP3 350 -20.655 -35.075 36.848 1.00 0.00 TIP3 O +ATOM 25315 H1 TIP3 350 -19.780 -35.276 37.241 1.00 0.00 TIP3 H +ATOM 25316 H2 TIP3 350 -21.186 -35.803 37.222 1.00 0.00 TIP3 H +ATOM 25317 OH2 TIP3 351 -2.597 -39.453 39.016 1.00 0.00 TIP3 O +ATOM 25318 H1 TIP3 351 -2.756 -40.247 38.486 1.00 0.00 TIP3 H +ATOM 25319 H2 TIP3 351 -2.872 -38.706 38.454 1.00 0.00 TIP3 H +ATOM 25320 OH2 TIP3 352 -4.958 -37.497 25.191 1.00 0.00 TIP3 O +ATOM 25321 H1 TIP3 352 -4.805 -37.849 26.095 1.00 0.00 TIP3 H +ATOM 25322 H2 TIP3 352 -5.679 -38.062 24.864 1.00 0.00 TIP3 H +ATOM 25323 OH2 TIP3 353 -19.593 -36.702 29.506 1.00 0.00 TIP3 O +ATOM 25324 H1 TIP3 353 -19.124 -37.536 29.717 1.00 0.00 TIP3 H +ATOM 25325 H2 TIP3 353 -18.983 -35.993 29.741 1.00 0.00 TIP3 H +ATOM 25326 OH2 TIP3 354 -21.149 -33.784 30.943 1.00 0.00 TIP3 O +ATOM 25327 H1 TIP3 354 -20.684 -33.901 30.086 1.00 0.00 TIP3 H +ATOM 25328 H2 TIP3 354 -20.836 -32.884 31.131 1.00 0.00 TIP3 H +ATOM 25329 OH2 TIP3 355 -3.267 -37.461 37.156 1.00 0.00 TIP3 O +ATOM 25330 H1 TIP3 355 -4.128 -36.978 37.198 1.00 0.00 TIP3 H +ATOM 25331 H2 TIP3 355 -3.401 -37.739 36.236 1.00 0.00 TIP3 H +ATOM 25332 OH2 TIP3 356 -3.166 -37.473 21.794 1.00 0.00 TIP3 O +ATOM 25333 H1 TIP3 356 -2.697 -38.109 21.249 1.00 0.00 TIP3 H +ATOM 25334 H2 TIP3 356 -2.534 -36.739 21.868 1.00 0.00 TIP3 H +ATOM 25335 OH2 TIP3 357 -20.962 -37.318 25.040 1.00 0.00 TIP3 O +ATOM 25336 H1 TIP3 357 -21.890 -37.229 24.785 1.00 0.00 TIP3 H +ATOM 25337 H2 TIP3 357 -20.471 -36.977 24.258 1.00 0.00 TIP3 H +ATOM 25338 OH2 TIP3 358 -6.201 -22.535 26.911 1.00 0.00 TIP3 O +ATOM 25339 H1 TIP3 358 -5.479 -22.737 26.275 1.00 0.00 TIP3 H +ATOM 25340 H2 TIP3 358 -5.729 -21.898 27.480 1.00 0.00 TIP3 H +ATOM 25341 OH2 TIP3 359 -20.740 -38.357 33.179 1.00 0.00 TIP3 O +ATOM 25342 H1 TIP3 359 -21.224 -38.806 33.879 1.00 0.00 TIP3 H +ATOM 25343 H2 TIP3 359 -21.473 -38.026 32.603 1.00 0.00 TIP3 H +ATOM 25344 OH2 TIP3 360 -18.812 -25.675 37.519 1.00 0.00 TIP3 O +ATOM 25345 H1 TIP3 360 -19.687 -25.450 37.147 1.00 0.00 TIP3 H +ATOM 25346 H2 TIP3 360 -19.009 -25.714 38.461 1.00 0.00 TIP3 H +ATOM 25347 OH2 TIP3 361 -15.856 -24.460 33.760 1.00 0.00 TIP3 O +ATOM 25348 H1 TIP3 361 -16.032 -23.593 33.347 1.00 0.00 TIP3 H +ATOM 25349 H2 TIP3 361 -14.928 -24.535 33.418 1.00 0.00 TIP3 H +ATOM 25350 OH2 TIP3 362 -11.507 -23.122 36.553 1.00 0.00 TIP3 O +ATOM 25351 H1 TIP3 362 -11.384 -23.481 37.457 1.00 0.00 TIP3 H +ATOM 25352 H2 TIP3 362 -10.599 -22.799 36.343 1.00 0.00 TIP3 H +ATOM 25353 OH2 TIP3 363 -9.208 -21.914 35.968 1.00 0.00 TIP3 O +ATOM 25354 H1 TIP3 363 -8.446 -22.395 35.638 1.00 0.00 TIP3 H +ATOM 25355 H2 TIP3 363 -8.822 -21.379 36.693 1.00 0.00 TIP3 H +ATOM 25356 OH2 TIP3 364 -4.443 -38.904 35.088 1.00 0.00 TIP3 O +ATOM 25357 H1 TIP3 364 -5.251 -38.605 34.617 1.00 0.00 TIP3 H +ATOM 25358 H2 TIP3 364 -4.420 -39.838 34.856 1.00 0.00 TIP3 H +ATOM 25359 OH2 TIP3 365 -18.496 -21.428 33.655 1.00 0.00 TIP3 O +ATOM 25360 H1 TIP3 365 -19.101 -20.788 33.233 1.00 0.00 TIP3 H +ATOM 25361 H2 TIP3 365 -18.720 -21.349 34.585 1.00 0.00 TIP3 H +ATOM 25362 OH2 TIP3 366 -15.986 -21.816 32.696 1.00 0.00 TIP3 O +ATOM 25363 H1 TIP3 366 -16.842 -21.520 33.076 1.00 0.00 TIP3 H +ATOM 25364 H2 TIP3 366 -15.885 -21.160 31.974 1.00 0.00 TIP3 H +ATOM 25365 OH2 TIP3 367 -11.264 -22.013 31.932 1.00 0.00 TIP3 O +ATOM 25366 H1 TIP3 367 -11.627 -21.351 31.299 1.00 0.00 TIP3 H +ATOM 25367 H2 TIP3 367 -11.061 -21.295 32.585 1.00 0.00 TIP3 H +ATOM 25368 OH2 TIP3 368 -9.046 -22.937 33.221 1.00 0.00 TIP3 O +ATOM 25369 H1 TIP3 368 -9.903 -22.620 32.871 1.00 0.00 TIP3 H +ATOM 25370 H2 TIP3 368 -8.533 -22.102 33.194 1.00 0.00 TIP3 H +ATOM 25371 OH2 TIP3 369 -6.429 -21.512 33.079 1.00 0.00 TIP3 O +ATOM 25372 H1 TIP3 369 -6.350 -20.533 32.942 1.00 0.00 TIP3 H +ATOM 25373 H2 TIP3 369 -6.043 -21.842 32.251 1.00 0.00 TIP3 H +ATOM 25374 OH2 TIP3 370 -18.894 -22.673 30.600 1.00 0.00 TIP3 O +ATOM 25375 H1 TIP3 370 -19.000 -23.176 31.427 1.00 0.00 TIP3 H +ATOM 25376 H2 TIP3 370 -18.085 -23.060 30.201 1.00 0.00 TIP3 H +ATOM 25377 OH2 TIP3 371 -16.836 -23.963 29.248 1.00 0.00 TIP3 O +ATOM 25378 H1 TIP3 371 -16.967 -24.899 29.483 1.00 0.00 TIP3 H +ATOM 25379 H2 TIP3 371 -15.964 -23.784 29.659 1.00 0.00 TIP3 H +ATOM 25380 OH2 TIP3 372 -14.244 -23.498 30.128 1.00 0.00 TIP3 O +ATOM 25381 H1 TIP3 372 -14.103 -24.430 29.890 1.00 0.00 TIP3 H +ATOM 25382 H2 TIP3 372 -14.160 -23.513 31.091 1.00 0.00 TIP3 H +ATOM 25383 OH2 TIP3 373 -10.749 -38.163 29.723 1.00 0.00 TIP3 O +ATOM 25384 H1 TIP3 373 -11.571 -38.666 29.592 1.00 0.00 TIP3 H +ATOM 25385 H2 TIP3 373 -10.315 -38.287 28.861 1.00 0.00 TIP3 H +ATOM 25386 OH2 TIP3 374 -5.584 -39.245 29.645 1.00 0.00 TIP3 O +ATOM 25387 H1 TIP3 374 -5.024 -39.047 28.859 1.00 0.00 TIP3 H +ATOM 25388 H2 TIP3 374 -6.487 -39.315 29.230 1.00 0.00 TIP3 H +ATOM 25389 OH2 TIP3 375 -3.993 -38.515 27.579 1.00 0.00 TIP3 O +ATOM 25390 H1 TIP3 375 -3.336 -39.112 27.195 1.00 0.00 TIP3 H +ATOM 25391 H2 TIP3 375 -3.478 -37.691 27.706 1.00 0.00 TIP3 H +ATOM 25392 OH2 TIP3 376 -18.516 -39.286 27.240 1.00 0.00 TIP3 O +ATOM 25393 H1 TIP3 376 -19.177 -39.357 26.533 1.00 0.00 TIP3 H +ATOM 25394 H2 TIP3 376 -17.984 -40.080 27.062 1.00 0.00 TIP3 H +ATOM 25395 OH2 TIP3 377 -19.273 -38.518 23.177 1.00 0.00 TIP3 O +ATOM 25396 H1 TIP3 377 -19.125 -38.511 22.197 1.00 0.00 TIP3 H +ATOM 25397 H2 TIP3 377 -20.217 -38.677 23.240 1.00 0.00 TIP3 H +ATOM 25398 OH2 TIP3 378 -13.999 -39.044 26.883 1.00 0.00 TIP3 O +ATOM 25399 H1 TIP3 378 -13.065 -38.862 26.648 1.00 0.00 TIP3 H +ATOM 25400 H2 TIP3 378 -13.837 -39.493 27.709 1.00 0.00 TIP3 H +ATOM 25401 OH2 TIP3 379 -8.089 -39.222 28.582 1.00 0.00 TIP3 O +ATOM 25402 H1 TIP3 379 -8.481 -38.955 27.742 1.00 0.00 TIP3 H +ATOM 25403 H2 TIP3 379 -8.695 -39.985 28.721 1.00 0.00 TIP3 H +ATOM 25404 OH2 TIP3 380 -6.966 -39.206 24.036 1.00 0.00 TIP3 O +ATOM 25405 H1 TIP3 380 -7.698 -38.576 24.178 1.00 0.00 TIP3 H +ATOM 25406 H2 TIP3 380 -7.281 -40.017 24.473 1.00 0.00 TIP3 H +ATOM 25407 OH2 TIP3 381 -19.793 -23.503 23.862 1.00 0.00 TIP3 O +ATOM 25408 H1 TIP3 381 -20.411 -23.530 23.117 1.00 0.00 TIP3 H +ATOM 25409 H2 TIP3 381 -19.707 -22.538 23.957 1.00 0.00 TIP3 H +ATOM 25410 OH2 TIP3 382 -17.725 -37.482 21.300 1.00 0.00 TIP3 O +ATOM 25411 H1 TIP3 382 -17.251 -38.101 20.732 1.00 0.00 TIP3 H +ATOM 25412 H2 TIP3 382 -17.076 -37.306 22.001 1.00 0.00 TIP3 H +ATOM 25413 OH2 TIP3 383 -12.850 -37.266 23.848 1.00 0.00 TIP3 O +ATOM 25414 H1 TIP3 383 -12.436 -37.791 24.572 1.00 0.00 TIP3 H +ATOM 25415 H2 TIP3 383 -12.723 -36.382 24.263 1.00 0.00 TIP3 H +ATOM 25416 OH2 TIP3 384 -10.779 -22.347 22.164 1.00 0.00 TIP3 O +ATOM 25417 H1 TIP3 384 -9.966 -21.864 21.968 1.00 0.00 TIP3 H +ATOM 25418 H2 TIP3 384 -11.129 -22.611 21.306 1.00 0.00 TIP3 H +ATOM 25419 OH2 TIP3 385 -4.290 -22.670 24.915 1.00 0.00 TIP3 O +ATOM 25420 H1 TIP3 385 -4.383 -23.476 24.360 1.00 0.00 TIP3 H +ATOM 25421 H2 TIP3 385 -4.237 -21.948 24.280 1.00 0.00 TIP3 H +ATOM 25422 OH2 TIP3 386 -18.527 -38.637 36.512 1.00 0.00 TIP3 O +ATOM 25423 H1 TIP3 386 -18.947 -39.426 36.914 1.00 0.00 TIP3 H +ATOM 25424 H2 TIP3 386 -17.667 -38.756 36.952 1.00 0.00 TIP3 H +ATOM 25425 OH2 TIP3 387 -16.412 -39.144 38.358 1.00 0.00 TIP3 O +ATOM 25426 H1 TIP3 387 -15.630 -39.440 37.859 1.00 0.00 TIP3 H +ATOM 25427 H2 TIP3 387 -16.979 -39.948 38.372 1.00 0.00 TIP3 H +ATOM 25428 OH2 TIP3 388 -17.938 -22.449 20.854 1.00 0.00 TIP3 O +ATOM 25429 H1 TIP3 388 -18.217 -22.157 21.733 1.00 0.00 TIP3 H +ATOM 25430 H2 TIP3 388 -17.209 -23.053 21.015 1.00 0.00 TIP3 H +ATOM 25431 OH2 TIP3 389 -8.102 40.570 38.288 1.00 0.00 TIP3 O +ATOM 25432 H1 TIP3 389 -8.259 39.772 38.841 1.00 0.00 TIP3 H +ATOM 25433 H2 TIP3 389 -7.324 40.267 37.791 1.00 0.00 TIP3 H +ATOM 25434 OH2 TIP3 390 -4.937 -23.946 36.952 1.00 0.00 TIP3 O +ATOM 25435 H1 TIP3 390 -5.738 -24.032 36.391 1.00 0.00 TIP3 H +ATOM 25436 H2 TIP3 390 -5.016 -23.009 37.227 1.00 0.00 TIP3 H +ATOM 25437 OH2 TIP3 391 9.536 -30.063 26.939 1.00 0.00 TIP3 O +ATOM 25438 H1 TIP3 391 9.496 -29.084 26.949 1.00 0.00 TIP3 H +ATOM 25439 H2 TIP3 391 8.792 -30.277 26.363 1.00 0.00 TIP3 H +ATOM 25440 OH2 TIP3 392 8.391 -30.837 30.441 1.00 0.00 TIP3 O +ATOM 25441 H1 TIP3 392 8.384 -31.452 31.196 1.00 0.00 TIP3 H +ATOM 25442 H2 TIP3 392 7.968 -31.360 29.741 1.00 0.00 TIP3 H +ATOM 25443 OH2 TIP3 393 0.701 -31.125 32.019 1.00 0.00 TIP3 O +ATOM 25444 H1 TIP3 393 0.798 -31.827 32.693 1.00 0.00 TIP3 H +ATOM 25445 H2 TIP3 393 1.459 -30.566 32.252 1.00 0.00 TIP3 H +ATOM 25446 OH2 TIP3 394 12.025 -27.848 28.753 1.00 0.00 TIP3 O +ATOM 25447 H1 TIP3 394 11.625 -28.567 29.247 1.00 0.00 TIP3 H +ATOM 25448 H2 TIP3 394 12.098 -27.168 29.445 1.00 0.00 TIP3 H +ATOM 25449 OH2 TIP3 395 1.639 -26.667 30.491 1.00 0.00 TIP3 O +ATOM 25450 H1 TIP3 395 1.341 -27.553 30.222 1.00 0.00 TIP3 H +ATOM 25451 H2 TIP3 395 2.596 -26.837 30.534 1.00 0.00 TIP3 H +ATOM 25452 OH2 TIP3 396 -1.690 -33.061 25.817 1.00 0.00 TIP3 O +ATOM 25453 H1 TIP3 396 -2.299 -32.331 25.997 1.00 0.00 TIP3 H +ATOM 25454 H2 TIP3 396 -2.297 -33.753 25.537 1.00 0.00 TIP3 H +ATOM 25455 OH2 TIP3 397 -0.900 -30.969 28.260 1.00 0.00 TIP3 O +ATOM 25456 H1 TIP3 397 -0.717 -31.822 28.726 1.00 0.00 TIP3 H +ATOM 25457 H2 TIP3 397 -0.057 -30.877 27.828 1.00 0.00 TIP3 H +ATOM 25458 OH2 TIP3 398 9.183 -22.674 28.982 1.00 0.00 TIP3 O +ATOM 25459 H1 TIP3 398 9.826 -23.360 28.689 1.00 0.00 TIP3 H +ATOM 25460 H2 TIP3 398 8.927 -23.056 29.828 1.00 0.00 TIP3 H +ATOM 25461 OH2 TIP3 399 6.747 -28.427 30.986 1.00 0.00 TIP3 O +ATOM 25462 H1 TIP3 399 7.071 -29.031 30.300 1.00 0.00 TIP3 H +ATOM 25463 H2 TIP3 399 7.582 -28.254 31.460 1.00 0.00 TIP3 H +ATOM 25464 OH2 TIP3 400 15.354 -36.809 31.663 1.00 0.00 TIP3 O +ATOM 25465 H1 TIP3 400 15.512 -36.183 32.406 1.00 0.00 TIP3 H +ATOM 25466 H2 TIP3 400 15.898 -36.382 30.981 1.00 0.00 TIP3 H +ATOM 25467 OH2 TIP3 401 9.906 -33.960 31.303 1.00 0.00 TIP3 O +ATOM 25468 H1 TIP3 401 10.101 -34.919 31.301 1.00 0.00 TIP3 H +ATOM 25469 H2 TIP3 401 9.811 -33.809 30.344 1.00 0.00 TIP3 H +ATOM 25470 OH2 TIP3 402 2.970 -35.837 28.429 1.00 0.00 TIP3 O +ATOM 25471 H1 TIP3 402 3.159 -35.025 27.919 1.00 0.00 TIP3 H +ATOM 25472 H2 TIP3 402 2.663 -36.447 27.727 1.00 0.00 TIP3 H +ATOM 25473 OH2 TIP3 403 10.810 -35.831 26.801 1.00 0.00 TIP3 O +ATOM 25474 H1 TIP3 403 11.424 -36.098 27.522 1.00 0.00 TIP3 H +ATOM 25475 H2 TIP3 403 11.365 -35.198 26.325 1.00 0.00 TIP3 H +ATOM 25476 OH2 TIP3 404 -0.377 -33.443 29.191 1.00 0.00 TIP3 O +ATOM 25477 H1 TIP3 404 0.286 -33.951 29.704 1.00 0.00 TIP3 H +ATOM 25478 H2 TIP3 404 -0.198 -33.815 28.312 1.00 0.00 TIP3 H +ATOM 25479 OH2 TIP3 405 4.794 -31.885 28.563 1.00 0.00 TIP3 O +ATOM 25480 H1 TIP3 405 5.491 -32.471 28.912 1.00 0.00 TIP3 H +ATOM 25481 H2 TIP3 405 4.299 -32.521 28.005 1.00 0.00 TIP3 H +ATOM 25482 OH2 TIP3 406 16.048 -35.198 33.895 1.00 0.00 TIP3 O +ATOM 25483 H1 TIP3 406 15.237 -34.654 33.743 1.00 0.00 TIP3 H +ATOM 25484 H2 TIP3 406 15.820 -35.450 34.805 1.00 0.00 TIP3 H +ATOM 25485 OH2 TIP3 407 1.999 -36.892 32.486 1.00 0.00 TIP3 O +ATOM 25486 H1 TIP3 407 1.654 -36.385 31.726 1.00 0.00 TIP3 H +ATOM 25487 H2 TIP3 407 1.324 -36.678 33.169 1.00 0.00 TIP3 H +ATOM 25488 OH2 TIP3 408 9.188 -27.498 26.070 1.00 0.00 TIP3 O +ATOM 25489 H1 TIP3 408 8.952 -27.714 25.156 1.00 0.00 TIP3 H +ATOM 25490 H2 TIP3 408 8.939 -26.556 26.151 1.00 0.00 TIP3 H +ATOM 25491 OH2 TIP3 409 4.434 -29.311 32.712 1.00 0.00 TIP3 O +ATOM 25492 H1 TIP3 409 3.754 -28.659 32.985 1.00 0.00 TIP3 H +ATOM 25493 H2 TIP3 409 5.150 -28.720 32.422 1.00 0.00 TIP3 H +ATOM 25494 OH2 TIP3 410 12.580 -36.372 28.843 1.00 0.00 TIP3 O +ATOM 25495 H1 TIP3 410 12.364 -37.169 29.348 1.00 0.00 TIP3 H +ATOM 25496 H2 TIP3 410 13.248 -35.980 29.427 1.00 0.00 TIP3 H +ATOM 25497 OH2 TIP3 411 1.505 -35.055 30.493 1.00 0.00 TIP3 O +ATOM 25498 H1 TIP3 411 2.158 -34.414 30.855 1.00 0.00 TIP3 H +ATOM 25499 H2 TIP3 411 2.034 -35.490 29.775 1.00 0.00 TIP3 H +ATOM 25500 OH2 TIP3 412 2.917 -27.288 33.551 1.00 0.00 TIP3 O +ATOM 25501 H1 TIP3 412 2.860 -26.372 33.225 1.00 0.00 TIP3 H +ATOM 25502 H2 TIP3 412 2.027 -27.368 33.978 1.00 0.00 TIP3 H +ATOM 25503 OH2 TIP3 413 -1.073 -27.691 24.397 1.00 0.00 TIP3 O +ATOM 25504 H1 TIP3 413 -1.233 -27.344 23.509 1.00 0.00 TIP3 H +ATOM 25505 H2 TIP3 413 -0.935 -26.857 24.905 1.00 0.00 TIP3 H +ATOM 25506 OH2 TIP3 414 12.581 -26.011 31.118 1.00 0.00 TIP3 O +ATOM 25507 H1 TIP3 414 11.613 -25.892 31.241 1.00 0.00 TIP3 H +ATOM 25508 H2 TIP3 414 12.859 -25.101 30.896 1.00 0.00 TIP3 H +ATOM 25509 OH2 TIP3 415 12.972 -37.737 32.591 1.00 0.00 TIP3 O +ATOM 25510 H1 TIP3 415 12.211 -37.174 32.416 1.00 0.00 TIP3 H +ATOM 25511 H2 TIP3 415 13.645 -37.380 31.978 1.00 0.00 TIP3 H +ATOM 25512 OH2 TIP3 416 5.883 -39.594 29.923 1.00 0.00 TIP3 O +ATOM 25513 H1 TIP3 416 5.792 -40.525 30.133 1.00 0.00 TIP3 H +ATOM 25514 H2 TIP3 416 5.049 -39.238 30.292 1.00 0.00 TIP3 H +ATOM 25515 OH2 TIP3 417 10.817 -24.241 27.640 1.00 0.00 TIP3 O +ATOM 25516 H1 TIP3 417 11.294 -24.978 27.207 1.00 0.00 TIP3 H +ATOM 25517 H2 TIP3 417 11.353 -23.473 27.341 1.00 0.00 TIP3 H +ATOM 25518 OH2 TIP3 418 12.155 -26.320 26.186 1.00 0.00 TIP3 O +ATOM 25519 H1 TIP3 418 11.742 -26.977 25.607 1.00 0.00 TIP3 H +ATOM 25520 H2 TIP3 418 12.117 -26.790 27.037 1.00 0.00 TIP3 H +ATOM 25521 OH2 TIP3 419 13.641 -27.705 34.722 1.00 0.00 TIP3 O +ATOM 25522 H1 TIP3 419 13.818 -28.388 34.037 1.00 0.00 TIP3 H +ATOM 25523 H2 TIP3 419 13.856 -26.891 34.232 1.00 0.00 TIP3 H +ATOM 25524 OH2 TIP3 420 8.155 -30.897 24.426 1.00 0.00 TIP3 O +ATOM 25525 H1 TIP3 420 7.444 -30.278 24.195 1.00 0.00 TIP3 H +ATOM 25526 H2 TIP3 420 8.868 -30.609 23.851 1.00 0.00 TIP3 H +ATOM 25527 OH2 TIP3 421 15.595 -31.365 32.769 1.00 0.00 TIP3 O +ATOM 25528 H1 TIP3 421 14.914 -30.665 32.768 1.00 0.00 TIP3 H +ATOM 25529 H2 TIP3 421 16.079 -31.151 31.955 1.00 0.00 TIP3 H +ATOM 25530 OH2 TIP3 422 11.633 -30.627 25.383 1.00 0.00 TIP3 O +ATOM 25531 H1 TIP3 422 10.921 -30.375 26.016 1.00 0.00 TIP3 H +ATOM 25532 H2 TIP3 422 12.147 -31.259 25.913 1.00 0.00 TIP3 H +ATOM 25533 OH2 TIP3 423 11.573 -32.402 34.527 1.00 0.00 TIP3 O +ATOM 25534 H1 TIP3 423 11.534 -31.580 35.035 1.00 0.00 TIP3 H +ATOM 25535 H2 TIP3 423 10.940 -32.159 33.822 1.00 0.00 TIP3 H +ATOM 25536 OH2 TIP3 424 3.240 -29.955 27.336 1.00 0.00 TIP3 O +ATOM 25537 H1 TIP3 424 2.978 -30.348 26.473 1.00 0.00 TIP3 H +ATOM 25538 H2 TIP3 424 3.892 -30.616 27.667 1.00 0.00 TIP3 H +ATOM 25539 OH2 TIP3 425 4.536 -26.615 29.990 1.00 0.00 TIP3 O +ATOM 25540 H1 TIP3 425 4.568 -27.102 29.158 1.00 0.00 TIP3 H +ATOM 25541 H2 TIP3 425 5.338 -26.935 30.443 1.00 0.00 TIP3 H +ATOM 25542 OH2 TIP3 426 3.547 -31.227 31.008 1.00 0.00 TIP3 O +ATOM 25543 H1 TIP3 426 4.067 -31.148 30.182 1.00 0.00 TIP3 H +ATOM 25544 H2 TIP3 426 3.957 -30.542 31.581 1.00 0.00 TIP3 H +ATOM 25545 OH2 TIP3 427 10.004 -25.611 31.714 1.00 0.00 TIP3 O +ATOM 25546 H1 TIP3 427 9.720 -24.978 32.383 1.00 0.00 TIP3 H +ATOM 25547 H2 TIP3 427 9.756 -26.472 32.117 1.00 0.00 TIP3 H +ATOM 25548 OH2 TIP3 428 4.551 -26.724 35.654 1.00 0.00 TIP3 O +ATOM 25549 H1 TIP3 428 4.051 -26.083 36.207 1.00 0.00 TIP3 H +ATOM 25550 H2 TIP3 428 3.868 -27.000 34.997 1.00 0.00 TIP3 H +ATOM 25551 OH2 TIP3 429 1.481 -30.573 34.755 1.00 0.00 TIP3 O +ATOM 25552 H1 TIP3 429 1.579 -30.022 35.554 1.00 0.00 TIP3 H +ATOM 25553 H2 TIP3 429 0.517 -30.555 34.673 1.00 0.00 TIP3 H +ATOM 25554 OH2 TIP3 430 8.226 -24.696 26.519 1.00 0.00 TIP3 O +ATOM 25555 H1 TIP3 430 8.697 -24.430 27.328 1.00 0.00 TIP3 H +ATOM 25556 H2 TIP3 430 7.638 -23.944 26.406 1.00 0.00 TIP3 H +ATOM 25557 OH2 TIP3 431 2.791 -24.806 36.403 1.00 0.00 TIP3 O +ATOM 25558 H1 TIP3 431 2.686 -24.824 35.429 1.00 0.00 TIP3 H +ATOM 25559 H2 TIP3 431 1.872 -24.890 36.716 1.00 0.00 TIP3 H +ATOM 25560 OH2 TIP3 432 14.203 -39.682 22.821 1.00 0.00 TIP3 O +ATOM 25561 H1 TIP3 432 13.345 -39.568 23.274 1.00 0.00 TIP3 H +ATOM 25562 H2 TIP3 432 14.379 -38.790 22.469 1.00 0.00 TIP3 H +ATOM 25563 OH2 TIP3 433 2.097 -30.881 25.010 1.00 0.00 TIP3 O +ATOM 25564 H1 TIP3 433 1.971 -30.160 24.378 1.00 0.00 TIP3 H +ATOM 25565 H2 TIP3 433 1.651 -31.657 24.641 1.00 0.00 TIP3 H +ATOM 25566 OH2 TIP3 434 -1.705 -28.486 33.866 1.00 0.00 TIP3 O +ATOM 25567 H1 TIP3 434 -2.141 -28.578 33.003 1.00 0.00 TIP3 H +ATOM 25568 H2 TIP3 434 -1.577 -29.437 34.063 1.00 0.00 TIP3 H +ATOM 25569 OH2 TIP3 435 -1.954 -25.742 30.593 1.00 0.00 TIP3 O +ATOM 25570 H1 TIP3 435 -0.996 -25.880 30.594 1.00 0.00 TIP3 H +ATOM 25571 H2 TIP3 435 -2.027 -24.930 31.108 1.00 0.00 TIP3 H +ATOM 25572 OH2 TIP3 436 16.327 -25.116 36.277 1.00 0.00 TIP3 O +ATOM 25573 H1 TIP3 436 16.120 -26.070 36.279 1.00 0.00 TIP3 H +ATOM 25574 H2 TIP3 436 15.468 -24.807 36.662 1.00 0.00 TIP3 H +ATOM 25575 OH2 TIP3 437 7.245 -25.531 35.174 1.00 0.00 TIP3 O +ATOM 25576 H1 TIP3 437 7.291 -24.686 35.680 1.00 0.00 TIP3 H +ATOM 25577 H2 TIP3 437 6.373 -25.902 35.414 1.00 0.00 TIP3 H +ATOM 25578 OH2 TIP3 438 1.330 -22.889 26.829 1.00 0.00 TIP3 O +ATOM 25579 H1 TIP3 438 1.500 -23.305 27.704 1.00 0.00 TIP3 H +ATOM 25580 H2 TIP3 438 0.478 -23.294 26.607 1.00 0.00 TIP3 H +ATOM 25581 OH2 TIP3 439 10.537 -22.724 24.809 1.00 0.00 TIP3 O +ATOM 25582 H1 TIP3 439 9.603 -22.581 24.940 1.00 0.00 TIP3 H +ATOM 25583 H2 TIP3 439 10.698 -23.510 25.328 1.00 0.00 TIP3 H +ATOM 25584 OH2 TIP3 440 13.418 -33.511 36.780 1.00 0.00 TIP3 O +ATOM 25585 H1 TIP3 440 12.923 -33.136 36.036 1.00 0.00 TIP3 H +ATOM 25586 H2 TIP3 440 13.450 -34.450 36.497 1.00 0.00 TIP3 H +ATOM 25587 OH2 TIP3 441 0.604 -27.192 34.782 1.00 0.00 TIP3 O +ATOM 25588 H1 TIP3 441 0.814 -27.558 35.678 1.00 0.00 TIP3 H +ATOM 25589 H2 TIP3 441 -0.277 -27.567 34.582 1.00 0.00 TIP3 H +ATOM 25590 OH2 TIP3 442 3.384 -38.662 30.767 1.00 0.00 TIP3 O +ATOM 25591 H1 TIP3 442 2.503 -38.840 30.374 1.00 0.00 TIP3 H +ATOM 25592 H2 TIP3 442 3.126 -37.909 31.318 1.00 0.00 TIP3 H +ATOM 25593 OH2 TIP3 443 7.943 -38.933 34.122 1.00 0.00 TIP3 O +ATOM 25594 H1 TIP3 443 8.326 -39.385 34.882 1.00 0.00 TIP3 H +ATOM 25595 H2 TIP3 443 6.978 -39.120 34.165 1.00 0.00 TIP3 H +ATOM 25596 OH2 TIP3 444 11.054 -35.185 34.785 1.00 0.00 TIP3 O +ATOM 25597 H1 TIP3 444 10.709 -35.441 35.678 1.00 0.00 TIP3 H +ATOM 25598 H2 TIP3 444 11.065 -34.223 34.776 1.00 0.00 TIP3 H +ATOM 25599 OH2 TIP3 445 7.587 -36.482 21.461 1.00 0.00 TIP3 O +ATOM 25600 H1 TIP3 445 7.173 -36.571 22.340 1.00 0.00 TIP3 H +ATOM 25601 H2 TIP3 445 7.328 -37.329 21.083 1.00 0.00 TIP3 H +ATOM 25602 OH2 TIP3 446 3.367 -33.724 32.004 1.00 0.00 TIP3 O +ATOM 25603 H1 TIP3 446 2.631 -33.695 32.638 1.00 0.00 TIP3 H +ATOM 25604 H2 TIP3 446 3.334 -32.826 31.603 1.00 0.00 TIP3 H +ATOM 25605 OH2 TIP3 447 3.295 -33.618 26.821 1.00 0.00 TIP3 O +ATOM 25606 H1 TIP3 447 2.365 -33.899 26.714 1.00 0.00 TIP3 H +ATOM 25607 H2 TIP3 447 3.665 -33.914 25.951 1.00 0.00 TIP3 H +ATOM 25608 OH2 TIP3 448 8.860 -33.125 25.573 1.00 0.00 TIP3 O +ATOM 25609 H1 TIP3 448 8.474 -32.288 25.235 1.00 0.00 TIP3 H +ATOM 25610 H2 TIP3 448 9.557 -33.311 24.923 1.00 0.00 TIP3 H +ATOM 25611 OH2 TIP3 449 7.919 -32.904 37.040 1.00 0.00 TIP3 O +ATOM 25612 H1 TIP3 449 7.389 -33.676 37.348 1.00 0.00 TIP3 H +ATOM 25613 H2 TIP3 449 8.767 -33.054 37.502 1.00 0.00 TIP3 H +ATOM 25614 OH2 TIP3 450 9.914 -33.587 28.469 1.00 0.00 TIP3 O +ATOM 25615 H1 TIP3 450 9.592 -33.038 27.735 1.00 0.00 TIP3 H +ATOM 25616 H2 TIP3 450 9.972 -34.455 28.037 1.00 0.00 TIP3 H +ATOM 25617 OH2 TIP3 451 0.993 -33.482 33.647 1.00 0.00 TIP3 O +ATOM 25618 H1 TIP3 451 1.123 -33.064 34.513 1.00 0.00 TIP3 H +ATOM 25619 H2 TIP3 451 0.549 -34.318 33.868 1.00 0.00 TIP3 H +ATOM 25620 OH2 TIP3 452 -2.365 -36.311 27.629 1.00 0.00 TIP3 O +ATOM 25621 H1 TIP3 452 -1.712 -36.393 28.355 1.00 0.00 TIP3 H +ATOM 25622 H2 TIP3 452 -1.941 -36.772 26.886 1.00 0.00 TIP3 H +ATOM 25623 OH2 TIP3 453 -1.236 -35.655 22.963 1.00 0.00 TIP3 O +ATOM 25624 H1 TIP3 453 -0.527 -35.123 22.514 1.00 0.00 TIP3 H +ATOM 25625 H2 TIP3 453 -1.769 -34.955 23.331 1.00 0.00 TIP3 H +ATOM 25626 OH2 TIP3 454 9.049 -32.051 32.967 1.00 0.00 TIP3 O +ATOM 25627 H1 TIP3 454 9.474 -32.760 32.429 1.00 0.00 TIP3 H +ATOM 25628 H2 TIP3 454 8.581 -32.569 33.647 1.00 0.00 TIP3 H +ATOM 25629 OH2 TIP3 455 5.879 -35.958 27.882 1.00 0.00 TIP3 O +ATOM 25630 H1 TIP3 455 4.947 -36.114 28.142 1.00 0.00 TIP3 H +ATOM 25631 H2 TIP3 455 6.355 -36.292 28.659 1.00 0.00 TIP3 H +ATOM 25632 OH2 TIP3 456 0.682 -34.501 26.695 1.00 0.00 TIP3 O +ATOM 25633 H1 TIP3 456 -0.208 -34.407 26.310 1.00 0.00 TIP3 H +ATOM 25634 H2 TIP3 456 0.993 -35.329 26.285 1.00 0.00 TIP3 H +ATOM 25635 OH2 TIP3 457 4.321 -34.317 24.476 1.00 0.00 TIP3 O +ATOM 25636 H1 TIP3 457 5.285 -34.444 24.482 1.00 0.00 TIP3 H +ATOM 25637 H2 TIP3 457 4.130 -33.884 23.634 1.00 0.00 TIP3 H +ATOM 25638 OH2 TIP3 458 10.290 -36.783 31.019 1.00 0.00 TIP3 O +ATOM 25639 H1 TIP3 458 9.646 -36.770 31.762 1.00 0.00 TIP3 H +ATOM 25640 H2 TIP3 458 9.795 -37.181 30.294 1.00 0.00 TIP3 H +ATOM 25641 OH2 TIP3 459 13.470 -21.209 37.436 1.00 0.00 TIP3 O +ATOM 25642 H1 TIP3 459 13.722 -20.831 36.574 1.00 0.00 TIP3 H +ATOM 25643 H2 TIP3 459 14.187 -20.864 37.986 1.00 0.00 TIP3 H +ATOM 25644 OH2 TIP3 460 1.103 -28.606 37.013 1.00 0.00 TIP3 O +ATOM 25645 H1 TIP3 460 1.877 -28.527 37.595 1.00 0.00 TIP3 H +ATOM 25646 H2 TIP3 460 0.380 -28.662 37.663 1.00 0.00 TIP3 H +ATOM 25647 OH2 TIP3 461 7.159 -33.290 29.738 1.00 0.00 TIP3 O +ATOM 25648 H1 TIP3 461 7.766 -33.818 29.209 1.00 0.00 TIP3 H +ATOM 25649 H2 TIP3 461 7.002 -33.853 30.507 1.00 0.00 TIP3 H +ATOM 25650 OH2 TIP3 462 2.116 -37.134 26.178 1.00 0.00 TIP3 O +ATOM 25651 H1 TIP3 462 1.838 -38.051 26.187 1.00 0.00 TIP3 H +ATOM 25652 H2 TIP3 462 2.907 -37.215 25.618 1.00 0.00 TIP3 H +ATOM 25653 OH2 TIP3 463 5.781 -34.967 32.113 1.00 0.00 TIP3 O +ATOM 25654 H1 TIP3 463 4.959 -34.449 32.232 1.00 0.00 TIP3 H +ATOM 25655 H2 TIP3 463 6.356 -34.639 32.833 1.00 0.00 TIP3 H +ATOM 25656 OH2 TIP3 464 6.369 -28.733 23.827 1.00 0.00 TIP3 O +ATOM 25657 H1 TIP3 464 5.586 -29.250 23.534 1.00 0.00 TIP3 H +ATOM 25658 H2 TIP3 464 6.146 -28.600 24.775 1.00 0.00 TIP3 H +ATOM 25659 OH2 TIP3 465 13.624 -29.524 32.660 1.00 0.00 TIP3 O +ATOM 25660 H1 TIP3 465 14.148 -29.028 31.998 1.00 0.00 TIP3 H +ATOM 25661 H2 TIP3 465 12.749 -29.532 32.218 1.00 0.00 TIP3 H +ATOM 25662 OH2 TIP3 466 10.190 -35.957 22.115 1.00 0.00 TIP3 O +ATOM 25663 H1 TIP3 466 9.273 -35.821 21.804 1.00 0.00 TIP3 H +ATOM 25664 H2 TIP3 466 10.526 -35.082 22.345 1.00 0.00 TIP3 H +ATOM 25665 OH2 TIP3 467 7.879 -28.441 35.125 1.00 0.00 TIP3 O +ATOM 25666 H1 TIP3 467 7.511 -28.916 35.880 1.00 0.00 TIP3 H +ATOM 25667 H2 TIP3 467 7.561 -27.545 35.263 1.00 0.00 TIP3 H +ATOM 25668 OH2 TIP3 468 10.922 -33.875 23.725 1.00 0.00 TIP3 O +ATOM 25669 H1 TIP3 468 11.797 -34.155 24.070 1.00 0.00 TIP3 H +ATOM 25670 H2 TIP3 468 11.168 -33.193 23.113 1.00 0.00 TIP3 H +ATOM 25671 OH2 TIP3 469 1.430 -29.391 29.574 1.00 0.00 TIP3 O +ATOM 25672 H1 TIP3 469 2.183 -29.455 28.961 1.00 0.00 TIP3 H +ATOM 25673 H2 TIP3 469 1.571 -30.164 30.154 1.00 0.00 TIP3 H +ATOM 25674 OH2 TIP3 470 8.455 -27.365 22.890 1.00 0.00 TIP3 O +ATOM 25675 H1 TIP3 470 8.188 -26.504 23.217 1.00 0.00 TIP3 H +ATOM 25676 H2 TIP3 470 7.704 -27.943 23.144 1.00 0.00 TIP3 H +ATOM 25677 OH2 TIP3 471 -1.517 -30.971 34.907 1.00 0.00 TIP3 O +ATOM 25678 H1 TIP3 471 -1.356 -31.402 35.779 1.00 0.00 TIP3 H +ATOM 25679 H2 TIP3 471 -2.152 -31.568 34.477 1.00 0.00 TIP3 H +ATOM 25680 OH2 TIP3 472 5.520 -31.399 37.066 1.00 0.00 TIP3 O +ATOM 25681 H1 TIP3 472 5.165 -31.733 36.234 1.00 0.00 TIP3 H +ATOM 25682 H2 TIP3 472 6.422 -31.773 37.068 1.00 0.00 TIP3 H +ATOM 25683 OH2 TIP3 473 10.217 -26.040 35.084 1.00 0.00 TIP3 O +ATOM 25684 H1 TIP3 473 9.290 -25.896 34.825 1.00 0.00 TIP3 H +ATOM 25685 H2 TIP3 473 10.147 -25.744 36.012 1.00 0.00 TIP3 H +ATOM 25686 OH2 TIP3 474 15.789 -33.923 23.430 1.00 0.00 TIP3 O +ATOM 25687 H1 TIP3 474 15.246 -34.152 22.641 1.00 0.00 TIP3 H +ATOM 25688 H2 TIP3 474 15.964 -32.984 23.239 1.00 0.00 TIP3 H +ATOM 25689 OH2 TIP3 475 15.859 -27.983 36.219 1.00 0.00 TIP3 O +ATOM 25690 H1 TIP3 475 14.941 -27.835 35.883 1.00 0.00 TIP3 H +ATOM 25691 H2 TIP3 475 16.372 -28.090 35.388 1.00 0.00 TIP3 H +ATOM 25692 OH2 TIP3 476 14.213 -25.123 23.805 1.00 0.00 TIP3 O +ATOM 25693 H1 TIP3 476 13.744 -25.899 24.155 1.00 0.00 TIP3 H +ATOM 25694 H2 TIP3 476 14.425 -25.285 22.893 1.00 0.00 TIP3 H +ATOM 25695 OH2 TIP3 477 11.369 -30.235 30.949 1.00 0.00 TIP3 O +ATOM 25696 H1 TIP3 477 10.427 -30.433 30.817 1.00 0.00 TIP3 H +ATOM 25697 H2 TIP3 477 11.797 -30.980 30.476 1.00 0.00 TIP3 H +ATOM 25698 OH2 TIP3 478 3.923 -25.908 26.952 1.00 0.00 TIP3 O +ATOM 25699 H1 TIP3 478 4.357 -25.044 26.891 1.00 0.00 TIP3 H +ATOM 25700 H2 TIP3 478 3.007 -25.656 26.788 1.00 0.00 TIP3 H +ATOM 25701 OH2 TIP3 479 -0.369 -31.130 21.649 1.00 0.00 TIP3 O +ATOM 25702 H1 TIP3 479 0.237 -30.461 21.960 1.00 0.00 TIP3 H +ATOM 25703 H2 TIP3 479 -1.266 -30.882 21.940 1.00 0.00 TIP3 H +ATOM 25704 OH2 TIP3 480 5.295 -28.187 26.507 1.00 0.00 TIP3 O +ATOM 25705 H1 TIP3 480 4.926 -27.291 26.652 1.00 0.00 TIP3 H +ATOM 25706 H2 TIP3 480 4.642 -28.730 26.986 1.00 0.00 TIP3 H +ATOM 25707 OH2 TIP3 481 5.724 -24.045 33.008 1.00 0.00 TIP3 O +ATOM 25708 H1 TIP3 481 6.223 -23.276 32.690 1.00 0.00 TIP3 H +ATOM 25709 H2 TIP3 481 6.358 -24.414 33.649 1.00 0.00 TIP3 H +ATOM 25710 OH2 TIP3 482 3.991 -23.295 26.171 1.00 0.00 TIP3 O +ATOM 25711 H1 TIP3 482 3.036 -23.107 26.291 1.00 0.00 TIP3 H +ATOM 25712 H2 TIP3 482 4.351 -22.415 26.411 1.00 0.00 TIP3 H +ATOM 25713 OH2 TIP3 483 9.207 -28.091 32.574 1.00 0.00 TIP3 O +ATOM 25714 H1 TIP3 483 8.939 -28.264 33.501 1.00 0.00 TIP3 H +ATOM 25715 H2 TIP3 483 9.870 -28.781 32.406 1.00 0.00 TIP3 H +ATOM 25716 OH2 TIP3 484 12.094 -23.459 35.060 1.00 0.00 TIP3 O +ATOM 25717 H1 TIP3 484 11.384 -23.960 34.614 1.00 0.00 TIP3 H +ATOM 25718 H2 TIP3 484 12.245 -22.764 34.378 1.00 0.00 TIP3 H +ATOM 25719 OH2 TIP3 485 16.053 -22.580 22.051 1.00 0.00 TIP3 O +ATOM 25720 H1 TIP3 485 16.735 -22.003 21.660 1.00 0.00 TIP3 H +ATOM 25721 H2 TIP3 485 15.316 -21.969 22.161 1.00 0.00 TIP3 H +ATOM 25722 OH2 TIP3 486 0.172 -36.210 34.488 1.00 0.00 TIP3 O +ATOM 25723 H1 TIP3 486 -0.737 -35.884 34.341 1.00 0.00 TIP3 H +ATOM 25724 H2 TIP3 486 0.045 -37.096 34.846 1.00 0.00 TIP3 H +ATOM 25725 OH2 TIP3 487 12.366 -28.444 23.891 1.00 0.00 TIP3 O +ATOM 25726 H1 TIP3 487 12.109 -29.201 24.464 1.00 0.00 TIP3 H +ATOM 25727 H2 TIP3 487 13.292 -28.320 24.136 1.00 0.00 TIP3 H +ATOM 25728 OH2 TIP3 488 -0.258 -24.472 32.881 1.00 0.00 TIP3 O +ATOM 25729 H1 TIP3 488 0.104 -25.371 32.896 1.00 0.00 TIP3 H +ATOM 25730 H2 TIP3 488 0.009 -24.146 33.749 1.00 0.00 TIP3 H +ATOM 25731 OH2 TIP3 489 5.791 -25.952 20.364 1.00 0.00 TIP3 O +ATOM 25732 H1 TIP3 489 5.793 -26.503 19.569 1.00 0.00 TIP3 H +ATOM 25733 H2 TIP3 489 5.271 -26.454 20.983 1.00 0.00 TIP3 H +ATOM 25734 OH2 TIP3 490 8.865 -36.415 33.472 1.00 0.00 TIP3 O +ATOM 25735 H1 TIP3 490 9.624 -36.363 34.080 1.00 0.00 TIP3 H +ATOM 25736 H2 TIP3 490 8.522 -37.308 33.670 1.00 0.00 TIP3 H +ATOM 25737 OH2 TIP3 491 9.743 -36.971 24.560 1.00 0.00 TIP3 O +ATOM 25738 H1 TIP3 491 9.811 -36.459 23.727 1.00 0.00 TIP3 H +ATOM 25739 H2 TIP3 491 10.163 -36.372 25.200 1.00 0.00 TIP3 H +ATOM 25740 OH2 TIP3 492 6.835 -35.134 25.324 1.00 0.00 TIP3 O +ATOM 25741 H1 TIP3 492 7.618 -34.556 25.389 1.00 0.00 TIP3 H +ATOM 25742 H2 TIP3 492 6.566 -35.273 26.256 1.00 0.00 TIP3 H +ATOM 25743 OH2 TIP3 493 7.479 -34.089 34.522 1.00 0.00 TIP3 O +ATOM 25744 H1 TIP3 493 7.507 -33.576 35.356 1.00 0.00 TIP3 H +ATOM 25745 H2 TIP3 493 8.109 -34.821 34.643 1.00 0.00 TIP3 H +ATOM 25746 OH2 TIP3 494 7.722 -38.090 26.294 1.00 0.00 TIP3 O +ATOM 25747 H1 TIP3 494 7.364 -37.417 26.892 1.00 0.00 TIP3 H +ATOM 25748 H2 TIP3 494 8.362 -37.568 25.758 1.00 0.00 TIP3 H +ATOM 25749 OH2 TIP3 495 13.758 -35.724 34.945 1.00 0.00 TIP3 O +ATOM 25750 H1 TIP3 495 12.870 -35.985 35.284 1.00 0.00 TIP3 H +ATOM 25751 H2 TIP3 495 13.860 -36.384 34.241 1.00 0.00 TIP3 H +ATOM 25752 OH2 TIP3 496 12.195 -32.449 29.413 1.00 0.00 TIP3 O +ATOM 25753 H1 TIP3 496 11.383 -32.903 29.110 1.00 0.00 TIP3 H +ATOM 25754 H2 TIP3 496 12.689 -33.141 29.912 1.00 0.00 TIP3 H +ATOM 25755 OH2 TIP3 497 -0.198 -33.855 21.232 1.00 0.00 TIP3 O +ATOM 25756 H1 TIP3 497 -0.049 -32.896 21.198 1.00 0.00 TIP3 H +ATOM 25757 H2 TIP3 497 -0.985 -34.011 20.719 1.00 0.00 TIP3 H +ATOM 25758 OH2 TIP3 498 13.273 -23.195 31.020 1.00 0.00 TIP3 O +ATOM 25759 H1 TIP3 498 13.196 -22.496 30.335 1.00 0.00 TIP3 H +ATOM 25760 H2 TIP3 498 14.235 -23.149 31.206 1.00 0.00 TIP3 H +ATOM 25761 OH2 TIP3 499 0.751 -38.975 29.859 1.00 0.00 TIP3 O +ATOM 25762 H1 TIP3 499 0.596 -38.987 28.879 1.00 0.00 TIP3 H +ATOM 25763 H2 TIP3 499 0.329 -39.798 30.072 1.00 0.00 TIP3 H +ATOM 25764 OH2 TIP3 500 -0.341 -25.213 25.923 1.00 0.00 TIP3 O +ATOM 25765 H1 TIP3 500 -1.152 -24.686 25.996 1.00 0.00 TIP3 H +ATOM 25766 H2 TIP3 500 0.152 -24.670 25.294 1.00 0.00 TIP3 H +ATOM 25767 OH2 TIP3 501 -1.157 -22.492 37.269 1.00 0.00 TIP3 O +ATOM 25768 H1 TIP3 501 -0.557 -22.661 38.025 1.00 0.00 TIP3 H +ATOM 25769 H2 TIP3 501 -1.504 -23.389 37.130 1.00 0.00 TIP3 H +ATOM 25770 OH2 TIP3 502 3.777 -23.682 38.874 1.00 0.00 TIP3 O +ATOM 25771 H1 TIP3 502 4.497 -24.234 39.182 1.00 0.00 TIP3 H +ATOM 25772 H2 TIP3 502 3.621 -23.933 37.948 1.00 0.00 TIP3 H +ATOM 25773 OH2 TIP3 503 7.725 -24.096 20.276 1.00 0.00 TIP3 O +ATOM 25774 H1 TIP3 503 6.961 -24.702 20.368 1.00 0.00 TIP3 H +ATOM 25775 H2 TIP3 503 8.429 -24.679 20.008 1.00 0.00 TIP3 H +ATOM 25776 OH2 TIP3 504 10.015 -25.158 37.701 1.00 0.00 TIP3 O +ATOM 25777 H1 TIP3 504 9.728 -26.073 37.915 1.00 0.00 TIP3 H +ATOM 25778 H2 TIP3 504 10.841 -25.084 38.208 1.00 0.00 TIP3 H +ATOM 25779 OH2 TIP3 505 12.238 -24.362 20.522 1.00 0.00 TIP3 O +ATOM 25780 H1 TIP3 505 12.575 -25.093 21.032 1.00 0.00 TIP3 H +ATOM 25781 H2 TIP3 505 12.942 -23.995 19.988 1.00 0.00 TIP3 H +ATOM 25782 OH2 TIP3 506 -1.303 -28.741 38.347 1.00 0.00 TIP3 O +ATOM 25783 H1 TIP3 506 -1.023 -29.630 38.060 1.00 0.00 TIP3 H +ATOM 25784 H2 TIP3 506 -1.926 -28.494 37.644 1.00 0.00 TIP3 H +ATOM 25785 OH2 TIP3 507 5.665 -28.712 37.586 1.00 0.00 TIP3 O +ATOM 25786 H1 TIP3 507 5.142 -28.425 36.818 1.00 0.00 TIP3 H +ATOM 25787 H2 TIP3 507 5.549 -29.694 37.583 1.00 0.00 TIP3 H +ATOM 25788 OH2 TIP3 508 11.198 -28.897 35.066 1.00 0.00 TIP3 O +ATOM 25789 H1 TIP3 508 12.007 -28.334 35.043 1.00 0.00 TIP3 H +ATOM 25790 H2 TIP3 508 10.519 -28.204 35.074 1.00 0.00 TIP3 H +ATOM 25791 OH2 TIP3 509 -0.449 -31.570 37.669 1.00 0.00 TIP3 O +ATOM 25792 H1 TIP3 509 0.225 -32.245 37.615 1.00 0.00 TIP3 H +ATOM 25793 H2 TIP3 509 -0.427 -31.389 38.625 1.00 0.00 TIP3 H +ATOM 25794 OH2 TIP3 510 4.426 -30.352 22.726 1.00 0.00 TIP3 O +ATOM 25795 H1 TIP3 510 3.952 -30.913 23.352 1.00 0.00 TIP3 H +ATOM 25796 H2 TIP3 510 4.665 -31.036 22.057 1.00 0.00 TIP3 H +ATOM 25797 OH2 TIP3 511 3.590 -32.595 35.016 1.00 0.00 TIP3 O +ATOM 25798 H1 TIP3 511 3.101 -31.820 35.338 1.00 0.00 TIP3 H +ATOM 25799 H2 TIP3 511 4.052 -32.197 34.260 1.00 0.00 TIP3 H +ATOM 25800 OH2 TIP3 512 5.471 -32.234 21.050 1.00 0.00 TIP3 O +ATOM 25801 H1 TIP3 512 5.180 -32.372 20.131 1.00 0.00 TIP3 H +ATOM 25802 H2 TIP3 512 6.425 -32.253 20.975 1.00 0.00 TIP3 H +ATOM 25803 OH2 TIP3 513 8.729 -29.959 38.383 1.00 0.00 TIP3 O +ATOM 25804 H1 TIP3 513 9.676 -30.027 38.205 1.00 0.00 TIP3 H +ATOM 25805 H2 TIP3 513 8.523 -30.758 38.901 1.00 0.00 TIP3 H +ATOM 25806 OH2 TIP3 514 3.989 -35.201 36.054 1.00 0.00 TIP3 O +ATOM 25807 H1 TIP3 514 4.209 -35.845 35.354 1.00 0.00 TIP3 H +ATOM 25808 H2 TIP3 514 3.978 -34.357 35.550 1.00 0.00 TIP3 H +ATOM 25809 OH2 TIP3 515 4.446 -36.764 33.652 1.00 0.00 TIP3 O +ATOM 25810 H1 TIP3 515 4.945 -36.327 32.918 1.00 0.00 TIP3 H +ATOM 25811 H2 TIP3 515 3.547 -36.874 33.261 1.00 0.00 TIP3 H +ATOM 25812 OH2 TIP3 516 5.995 -31.260 33.880 1.00 0.00 TIP3 O +ATOM 25813 H1 TIP3 516 6.757 -31.449 33.317 1.00 0.00 TIP3 H +ATOM 25814 H2 TIP3 516 5.614 -30.455 33.491 1.00 0.00 TIP3 H +ATOM 25815 OH2 TIP3 517 10.370 -33.577 38.816 1.00 0.00 TIP3 O +ATOM 25816 H1 TIP3 517 10.617 -34.502 38.661 1.00 0.00 TIP3 H +ATOM 25817 H2 TIP3 517 11.232 -33.133 38.820 1.00 0.00 TIP3 H +ATOM 25818 OH2 TIP3 518 11.729 -30.705 37.068 1.00 0.00 TIP3 O +ATOM 25819 H1 TIP3 518 11.463 -30.041 36.395 1.00 0.00 TIP3 H +ATOM 25820 H2 TIP3 518 12.680 -30.797 36.856 1.00 0.00 TIP3 H +ATOM 25821 OH2 TIP3 519 2.610 -33.612 37.755 1.00 0.00 TIP3 O +ATOM 25822 H1 TIP3 519 1.785 -33.895 37.367 1.00 0.00 TIP3 H +ATOM 25823 H2 TIP3 519 3.297 -34.017 37.193 1.00 0.00 TIP3 H +ATOM 25824 OH2 TIP3 520 5.252 -39.286 34.109 1.00 0.00 TIP3 O +ATOM 25825 H1 TIP3 520 5.088 -38.328 33.967 1.00 0.00 TIP3 H +ATOM 25826 H2 TIP3 520 4.474 -39.648 33.679 1.00 0.00 TIP3 H +ATOM 25827 OH2 TIP3 521 6.523 -35.058 37.619 1.00 0.00 TIP3 O +ATOM 25828 H1 TIP3 521 6.243 -35.246 38.536 1.00 0.00 TIP3 H +ATOM 25829 H2 TIP3 521 5.715 -35.232 37.111 1.00 0.00 TIP3 H +ATOM 25830 OH2 TIP3 522 9.221 -35.844 36.779 1.00 0.00 TIP3 O +ATOM 25831 H1 TIP3 522 8.263 -35.899 36.906 1.00 0.00 TIP3 H +ATOM 25832 H2 TIP3 522 9.561 -36.505 37.429 1.00 0.00 TIP3 H +ATOM 25833 OH2 TIP3 523 10.309 -37.158 38.831 1.00 0.00 TIP3 O +ATOM 25834 H1 TIP3 523 10.772 -38.009 38.610 1.00 0.00 TIP3 H +ATOM 25835 H2 TIP3 523 10.526 -37.010 39.761 1.00 0.00 TIP3 H +ATOM 25836 OH2 TIP3 524 0.131 -36.369 37.708 1.00 0.00 TIP3 O +ATOM 25837 H1 TIP3 524 0.688 -36.900 37.095 1.00 0.00 TIP3 H +ATOM 25838 H2 TIP3 524 0.242 -36.767 38.592 1.00 0.00 TIP3 H +ATOM 25839 OH2 TIP3 525 5.361 40.182 36.727 1.00 0.00 TIP3 O +ATOM 25840 H1 TIP3 525 6.138 39.616 36.750 1.00 0.00 TIP3 H +ATOM 25841 H2 TIP3 525 5.317 40.407 35.771 1.00 0.00 TIP3 H +ATOM 25842 OH2 TIP3 526 5.918 -38.361 38.772 1.00 0.00 TIP3 O +ATOM 25843 H1 TIP3 526 5.701 -38.958 38.029 1.00 0.00 TIP3 H +ATOM 25844 H2 TIP3 526 5.258 -37.647 38.715 1.00 0.00 TIP3 H +ATOM 25845 OH2 TIP3 527 -2.387 -21.504 26.366 1.00 0.00 TIP3 O +ATOM 25846 H1 TIP3 527 -3.140 -21.997 25.979 1.00 0.00 TIP3 H +ATOM 25847 H2 TIP3 527 -2.135 -22.102 27.099 1.00 0.00 TIP3 H +ATOM 25848 OH2 TIP3 528 -1.600 -23.360 28.344 1.00 0.00 TIP3 O +ATOM 25849 H1 TIP3 528 -1.949 -24.227 28.585 1.00 0.00 TIP3 H +ATOM 25850 H2 TIP3 528 -1.328 -23.007 29.211 1.00 0.00 TIP3 H +ATOM 25851 OH2 TIP3 529 16.003 -22.602 31.252 1.00 0.00 TIP3 O +ATOM 25852 H1 TIP3 529 16.021 -22.395 32.202 1.00 0.00 TIP3 H +ATOM 25853 H2 TIP3 529 16.644 -21.959 30.918 1.00 0.00 TIP3 H +ATOM 25854 OH2 TIP3 530 15.592 -22.963 34.164 1.00 0.00 TIP3 O +ATOM 25855 H1 TIP3 530 15.058 -23.688 33.767 1.00 0.00 TIP3 H +ATOM 25856 H2 TIP3 530 15.912 -23.406 34.959 1.00 0.00 TIP3 H +ATOM 25857 OH2 TIP3 531 13.988 -27.224 38.887 1.00 0.00 TIP3 O +ATOM 25858 H1 TIP3 531 13.079 -27.252 39.223 1.00 0.00 TIP3 H +ATOM 25859 H2 TIP3 531 14.372 -26.413 39.261 1.00 0.00 TIP3 H +ATOM 25860 OH2 TIP3 532 15.361 -28.899 24.229 1.00 0.00 TIP3 O +ATOM 25861 H1 TIP3 532 16.206 -28.498 24.503 1.00 0.00 TIP3 H +ATOM 25862 H2 TIP3 532 15.299 -29.563 24.956 1.00 0.00 TIP3 H +ATOM 25863 OH2 TIP3 533 15.662 -30.797 26.146 1.00 0.00 TIP3 O +ATOM 25864 H1 TIP3 533 14.893 -31.279 26.531 1.00 0.00 TIP3 H +ATOM 25865 H2 TIP3 533 16.247 -30.693 26.926 1.00 0.00 TIP3 H +ATOM 25866 OH2 TIP3 534 15.410 -28.134 31.140 1.00 0.00 TIP3 O +ATOM 25867 H1 TIP3 534 16.221 -28.527 30.773 1.00 0.00 TIP3 H +ATOM 25868 H2 TIP3 534 15.575 -27.180 31.001 1.00 0.00 TIP3 H +ATOM 25869 OH2 TIP3 535 14.001 -25.244 33.431 1.00 0.00 TIP3 O +ATOM 25870 H1 TIP3 535 13.309 -24.878 34.004 1.00 0.00 TIP3 H +ATOM 25871 H2 TIP3 535 13.467 -25.614 32.695 1.00 0.00 TIP3 H +ATOM 25872 OH2 TIP3 536 16.024 -30.953 22.523 1.00 0.00 TIP3 O +ATOM 25873 H1 TIP3 536 15.315 -30.721 21.919 1.00 0.00 TIP3 H +ATOM 25874 H2 TIP3 536 15.876 -30.322 23.256 1.00 0.00 TIP3 H +ATOM 25875 OH2 TIP3 537 14.356 -33.807 21.086 1.00 0.00 TIP3 O +ATOM 25876 H1 TIP3 537 14.396 -33.185 20.357 1.00 0.00 TIP3 H +ATOM 25877 H2 TIP3 537 14.039 -34.594 20.610 1.00 0.00 TIP3 H +ATOM 25878 OH2 TIP3 538 13.485 -32.331 26.783 1.00 0.00 TIP3 O +ATOM 25879 H1 TIP3 538 13.342 -33.288 26.705 1.00 0.00 TIP3 H +ATOM 25880 H2 TIP3 538 13.190 -32.163 27.699 1.00 0.00 TIP3 H +ATOM 25881 OH2 TIP3 539 -1.520 -30.244 30.839 1.00 0.00 TIP3 O +ATOM 25882 H1 TIP3 539 -1.335 -30.381 29.892 1.00 0.00 TIP3 H +ATOM 25883 H2 TIP3 539 -0.638 -30.449 31.226 1.00 0.00 TIP3 H +ATOM 25884 OH2 TIP3 540 14.353 -30.375 36.521 1.00 0.00 TIP3 O +ATOM 25885 H1 TIP3 540 14.951 -31.153 36.584 1.00 0.00 TIP3 H +ATOM 25886 H2 TIP3 540 14.974 -29.626 36.447 1.00 0.00 TIP3 H +ATOM 25887 OH2 TIP3 541 15.849 -32.529 37.116 1.00 0.00 TIP3 O +ATOM 25888 H1 TIP3 541 14.957 -32.917 36.954 1.00 0.00 TIP3 H +ATOM 25889 H2 TIP3 541 16.400 -33.333 37.034 1.00 0.00 TIP3 H +ATOM 25890 OH2 TIP3 542 13.119 -34.769 25.182 1.00 0.00 TIP3 O +ATOM 25891 H1 TIP3 542 13.400 -35.697 25.350 1.00 0.00 TIP3 H +ATOM 25892 H2 TIP3 542 13.956 -34.405 24.858 1.00 0.00 TIP3 H +ATOM 25893 OH2 TIP3 543 13.786 -34.220 30.649 1.00 0.00 TIP3 O +ATOM 25894 H1 TIP3 543 14.750 -34.012 30.641 1.00 0.00 TIP3 H +ATOM 25895 H2 TIP3 543 13.622 -34.130 31.609 1.00 0.00 TIP3 H +ATOM 25896 OH2 TIP3 544 13.853 -33.453 33.265 1.00 0.00 TIP3 O +ATOM 25897 H1 TIP3 544 13.013 -33.260 33.738 1.00 0.00 TIP3 H +ATOM 25898 H2 TIP3 544 14.305 -32.585 33.211 1.00 0.00 TIP3 H +ATOM 25899 OH2 TIP3 545 -1.938 -34.964 36.968 1.00 0.00 TIP3 O +ATOM 25900 H1 TIP3 545 -1.021 -35.271 37.140 1.00 0.00 TIP3 H +ATOM 25901 H2 TIP3 545 -2.441 -35.741 37.253 1.00 0.00 TIP3 H +ATOM 25902 OH2 TIP3 546 16.322 -39.445 38.851 1.00 0.00 TIP3 O +ATOM 25903 H1 TIP3 546 16.350 -40.160 38.195 1.00 0.00 TIP3 H +ATOM 25904 H2 TIP3 546 16.231 -38.688 38.245 1.00 0.00 TIP3 H +ATOM 25905 OH2 TIP3 547 13.890 -37.500 25.207 1.00 0.00 TIP3 O +ATOM 25906 H1 TIP3 547 14.055 -37.882 26.100 1.00 0.00 TIP3 H +ATOM 25907 H2 TIP3 547 13.199 -38.100 24.849 1.00 0.00 TIP3 H +ATOM 25908 OH2 TIP3 548 -0.703 -36.713 29.836 1.00 0.00 TIP3 O +ATOM 25909 H1 TIP3 548 -0.237 -37.520 30.132 1.00 0.00 TIP3 H +ATOM 25910 H2 TIP3 548 -0.105 -36.018 30.152 1.00 0.00 TIP3 H +ATOM 25911 OH2 TIP3 549 -2.409 -33.690 30.872 1.00 0.00 TIP3 O +ATOM 25912 H1 TIP3 549 -1.841 -33.967 30.129 1.00 0.00 TIP3 H +ATOM 25913 H2 TIP3 549 -1.919 -32.899 31.141 1.00 0.00 TIP3 H +ATOM 25914 OH2 TIP3 550 15.637 -37.407 37.113 1.00 0.00 TIP3 O +ATOM 25915 H1 TIP3 550 14.699 -37.124 37.118 1.00 0.00 TIP3 H +ATOM 25916 H2 TIP3 550 15.590 -37.889 36.274 1.00 0.00 TIP3 H +ATOM 25917 OH2 TIP3 551 15.843 -37.545 21.968 1.00 0.00 TIP3 O +ATOM 25918 H1 TIP3 551 15.963 -38.036 21.132 1.00 0.00 TIP3 H +ATOM 25919 H2 TIP3 551 16.324 -36.732 21.752 1.00 0.00 TIP3 H +ATOM 25920 OH2 TIP3 552 -2.019 -37.441 24.985 1.00 0.00 TIP3 O +ATOM 25921 H1 TIP3 552 -2.972 -37.272 24.840 1.00 0.00 TIP3 H +ATOM 25922 H2 TIP3 552 -1.620 -36.956 24.240 1.00 0.00 TIP3 H +ATOM 25923 OH2 TIP3 553 12.658 -22.429 26.911 1.00 0.00 TIP3 O +ATOM 25924 H1 TIP3 553 13.355 -22.735 26.307 1.00 0.00 TIP3 H +ATOM 25925 H2 TIP3 553 13.160 -21.893 27.542 1.00 0.00 TIP3 H +ATOM 25926 OH2 TIP3 554 -1.862 -38.370 33.189 1.00 0.00 TIP3 O +ATOM 25927 H1 TIP3 554 -2.493 -38.735 33.792 1.00 0.00 TIP3 H +ATOM 25928 H2 TIP3 554 -2.444 -37.907 32.538 1.00 0.00 TIP3 H +ATOM 25929 OH2 TIP3 555 0.130 -25.645 37.413 1.00 0.00 TIP3 O +ATOM 25930 H1 TIP3 555 -0.662 -25.314 36.959 1.00 0.00 TIP3 H +ATOM 25931 H2 TIP3 555 -0.091 -25.549 38.340 1.00 0.00 TIP3 H +ATOM 25932 OH2 TIP3 556 3.036 -24.547 33.667 1.00 0.00 TIP3 O +ATOM 25933 H1 TIP3 556 2.772 -23.647 33.417 1.00 0.00 TIP3 H +ATOM 25934 H2 TIP3 556 3.972 -24.499 33.382 1.00 0.00 TIP3 H +ATOM 25935 OH2 TIP3 557 7.359 -23.115 36.550 1.00 0.00 TIP3 O +ATOM 25936 H1 TIP3 557 7.486 -23.476 37.453 1.00 0.00 TIP3 H +ATOM 25937 H2 TIP3 557 8.267 -22.802 36.328 1.00 0.00 TIP3 H +ATOM 25938 OH2 TIP3 558 9.642 -21.889 35.919 1.00 0.00 TIP3 O +ATOM 25939 H1 TIP3 558 10.403 -22.417 35.645 1.00 0.00 TIP3 H +ATOM 25940 H2 TIP3 558 10.013 -21.405 36.686 1.00 0.00 TIP3 H +ATOM 25941 OH2 TIP3 559 14.489 -38.850 34.938 1.00 0.00 TIP3 O +ATOM 25942 H1 TIP3 559 13.555 -38.601 34.777 1.00 0.00 TIP3 H +ATOM 25943 H2 TIP3 559 14.436 -39.814 34.901 1.00 0.00 TIP3 H +ATOM 25944 OH2 TIP3 560 0.465 -21.323 33.602 1.00 0.00 TIP3 O +ATOM 25945 H1 TIP3 560 -0.253 -20.786 33.238 1.00 0.00 TIP3 H +ATOM 25946 H2 TIP3 560 0.179 -21.452 34.512 1.00 0.00 TIP3 H +ATOM 25947 OH2 TIP3 561 2.936 -21.746 32.720 1.00 0.00 TIP3 O +ATOM 25948 H1 TIP3 561 2.045 -21.560 33.101 1.00 0.00 TIP3 H +ATOM 25949 H2 TIP3 561 2.920 -21.135 31.960 1.00 0.00 TIP3 H +ATOM 25950 OH2 TIP3 562 7.636 -21.840 31.892 1.00 0.00 TIP3 O +ATOM 25951 H1 TIP3 562 7.187 -21.273 31.239 1.00 0.00 TIP3 H +ATOM 25952 H2 TIP3 562 7.780 -21.192 32.619 1.00 0.00 TIP3 H +ATOM 25953 OH2 TIP3 563 9.897 -23.072 32.984 1.00 0.00 TIP3 O +ATOM 25954 H1 TIP3 563 9.086 -22.751 32.552 1.00 0.00 TIP3 H +ATOM 25955 H2 TIP3 563 10.433 -22.271 32.888 1.00 0.00 TIP3 H +ATOM 25956 OH2 TIP3 564 12.512 -21.509 33.134 1.00 0.00 TIP3 O +ATOM 25957 H1 TIP3 564 12.522 -20.542 32.938 1.00 0.00 TIP3 H +ATOM 25958 H2 TIP3 564 12.729 -21.868 32.250 1.00 0.00 TIP3 H +ATOM 25959 OH2 TIP3 565 -0.058 -22.675 30.605 1.00 0.00 TIP3 O +ATOM 25960 H1 TIP3 565 -0.132 -23.141 31.462 1.00 0.00 TIP3 H +ATOM 25961 H2 TIP3 565 0.761 -23.061 30.219 1.00 0.00 TIP3 H +ATOM 25962 OH2 TIP3 566 2.008 -23.968 29.269 1.00 0.00 TIP3 O +ATOM 25963 H1 TIP3 566 1.884 -24.903 29.514 1.00 0.00 TIP3 H +ATOM 25964 H2 TIP3 566 2.880 -23.777 29.669 1.00 0.00 TIP3 H +ATOM 25965 OH2 TIP3 567 4.627 -23.462 30.150 1.00 0.00 TIP3 O +ATOM 25966 H1 TIP3 567 4.794 -24.379 29.886 1.00 0.00 TIP3 H +ATOM 25967 H2 TIP3 567 4.670 -23.523 31.114 1.00 0.00 TIP3 H +ATOM 25968 OH2 TIP3 568 8.005 -37.747 29.225 1.00 0.00 TIP3 O +ATOM 25969 H1 TIP3 568 7.400 -38.421 29.586 1.00 0.00 TIP3 H +ATOM 25970 H2 TIP3 568 8.666 -38.302 28.789 1.00 0.00 TIP3 H +ATOM 25971 OH2 TIP3 569 13.243 -39.173 29.607 1.00 0.00 TIP3 O +ATOM 25972 H1 TIP3 569 13.833 -39.038 28.829 1.00 0.00 TIP3 H +ATOM 25973 H2 TIP3 569 12.363 -39.346 29.210 1.00 0.00 TIP3 H +ATOM 25974 OH2 TIP3 570 14.852 -38.519 27.513 1.00 0.00 TIP3 O +ATOM 25975 H1 TIP3 570 15.530 -39.139 27.207 1.00 0.00 TIP3 H +ATOM 25976 H2 TIP3 570 15.367 -37.702 27.717 1.00 0.00 TIP3 H +ATOM 25977 OH2 TIP3 571 0.291 -39.372 27.291 1.00 0.00 TIP3 O +ATOM 25978 H1 TIP3 571 -0.276 -39.298 26.507 1.00 0.00 TIP3 H +ATOM 25979 H2 TIP3 571 0.970 -40.002 27.006 1.00 0.00 TIP3 H +ATOM 25980 OH2 TIP3 572 -0.616 -39.333 23.098 1.00 0.00 TIP3 O +ATOM 25981 H1 TIP3 572 -0.160 -38.790 22.427 1.00 0.00 TIP3 H +ATOM 25982 H2 TIP3 572 -1.336 -38.769 23.410 1.00 0.00 TIP3 H +ATOM 25983 OH2 TIP3 573 4.818 -38.983 26.935 1.00 0.00 TIP3 O +ATOM 25984 H1 TIP3 573 5.760 -38.840 26.735 1.00 0.00 TIP3 H +ATOM 25985 H2 TIP3 573 4.923 -39.473 27.744 1.00 0.00 TIP3 H +ATOM 25986 OH2 TIP3 574 10.567 -39.183 28.635 1.00 0.00 TIP3 O +ATOM 25987 H1 TIP3 574 10.485 -39.038 27.682 1.00 0.00 TIP3 H +ATOM 25988 H2 TIP3 574 10.334 -40.119 28.723 1.00 0.00 TIP3 H +ATOM 25989 OH2 TIP3 575 11.921 -39.202 24.307 1.00 0.00 TIP3 O +ATOM 25990 H1 TIP3 575 11.178 -38.629 24.028 1.00 0.00 TIP3 H +ATOM 25991 H2 TIP3 575 11.518 -40.072 24.384 1.00 0.00 TIP3 H +ATOM 25992 OH2 TIP3 576 -0.812 -23.492 23.769 1.00 0.00 TIP3 O +ATOM 25993 H1 TIP3 576 -1.564 -23.525 23.150 1.00 0.00 TIP3 H +ATOM 25994 H2 TIP3 576 -0.877 -22.569 24.036 1.00 0.00 TIP3 H +ATOM 25995 OH2 TIP3 577 6.086 -37.284 23.744 1.00 0.00 TIP3 O +ATOM 25996 H1 TIP3 577 6.321 -37.846 24.488 1.00 0.00 TIP3 H +ATOM 25997 H2 TIP3 577 6.144 -36.415 24.182 1.00 0.00 TIP3 H +ATOM 25998 OH2 TIP3 578 14.658 -22.678 24.881 1.00 0.00 TIP3 O +ATOM 25999 H1 TIP3 578 14.442 -23.477 24.347 1.00 0.00 TIP3 H +ATOM 26000 H2 TIP3 578 14.520 -21.943 24.276 1.00 0.00 TIP3 H +ATOM 26001 OH2 TIP3 579 0.742 -38.621 36.404 1.00 0.00 TIP3 O +ATOM 26002 H1 TIP3 579 0.482 -39.503 36.715 1.00 0.00 TIP3 H +ATOM 26003 H2 TIP3 579 1.583 -38.661 36.891 1.00 0.00 TIP3 H +ATOM 26004 OH2 TIP3 580 2.434 -39.138 38.374 1.00 0.00 TIP3 O +ATOM 26005 H1 TIP3 580 3.247 -39.432 37.928 1.00 0.00 TIP3 H +ATOM 26006 H2 TIP3 580 1.908 -39.963 38.429 1.00 0.00 TIP3 H +ATOM 26007 OH2 TIP3 581 10.764 40.554 38.440 1.00 0.00 TIP3 O +ATOM 26008 H1 TIP3 581 10.800 39.794 39.019 1.00 0.00 TIP3 H +ATOM 26009 H2 TIP3 581 11.587 40.453 37.916 1.00 0.00 TIP3 H +ATOM 26010 OH2 TIP3 582 13.936 -23.933 36.996 1.00 0.00 TIP3 O +ATOM 26011 H1 TIP3 582 13.173 -24.052 36.386 1.00 0.00 TIP3 H +ATOM 26012 H2 TIP3 582 13.816 -22.978 37.185 1.00 0.00 TIP3 H +ATOM 26013 OH2 TIP3 583 28.376 -30.032 26.991 1.00 0.00 TIP3 O +ATOM 26014 H1 TIP3 583 28.344 -29.054 26.938 1.00 0.00 TIP3 H +ATOM 26015 H2 TIP3 583 27.684 -30.266 26.355 1.00 0.00 TIP3 H +ATOM 26016 OH2 TIP3 584 27.312 -30.909 30.450 1.00 0.00 TIP3 O +ATOM 26017 H1 TIP3 584 27.209 -31.504 31.200 1.00 0.00 TIP3 H +ATOM 26018 H2 TIP3 584 26.805 -31.338 29.748 1.00 0.00 TIP3 H +ATOM 26019 OH2 TIP3 585 19.565 -31.133 31.996 1.00 0.00 TIP3 O +ATOM 26020 H1 TIP3 585 19.662 -31.819 32.686 1.00 0.00 TIP3 H +ATOM 26021 H2 TIP3 585 20.302 -30.551 32.228 1.00 0.00 TIP3 H +ATOM 26022 OH2 TIP3 586 30.865 -27.873 28.766 1.00 0.00 TIP3 O +ATOM 26023 H1 TIP3 586 30.454 -28.573 29.284 1.00 0.00 TIP3 H +ATOM 26024 H2 TIP3 586 30.929 -27.169 29.440 1.00 0.00 TIP3 H +ATOM 26025 OH2 TIP3 587 20.494 -26.677 30.533 1.00 0.00 TIP3 O +ATOM 26026 H1 TIP3 587 20.203 -27.548 30.185 1.00 0.00 TIP3 H +ATOM 26027 H2 TIP3 587 21.461 -26.825 30.478 1.00 0.00 TIP3 H +ATOM 26028 OH2 TIP3 588 17.149 -33.179 25.962 1.00 0.00 TIP3 O +ATOM 26029 H1 TIP3 588 16.701 -32.312 25.939 1.00 0.00 TIP3 H +ATOM 26030 H2 TIP3 588 16.560 -33.713 25.419 1.00 0.00 TIP3 H +ATOM 26031 OH2 TIP3 589 17.863 -30.907 28.187 1.00 0.00 TIP3 O +ATOM 26032 H1 TIP3 589 18.174 -31.732 28.617 1.00 0.00 TIP3 H +ATOM 26033 H2 TIP3 589 18.517 -30.772 27.492 1.00 0.00 TIP3 H +ATOM 26034 OH2 TIP3 590 28.047 -22.644 28.985 1.00 0.00 TIP3 O +ATOM 26035 H1 TIP3 590 28.673 -23.346 28.682 1.00 0.00 TIP3 H +ATOM 26036 H2 TIP3 590 27.776 -23.051 29.821 1.00 0.00 TIP3 H +ATOM 26037 OH2 TIP3 591 25.456 -29.001 31.093 1.00 0.00 TIP3 O +ATOM 26038 H1 TIP3 591 25.888 -29.161 30.234 1.00 0.00 TIP3 H +ATOM 26039 H2 TIP3 591 26.026 -28.228 31.326 1.00 0.00 TIP3 H +ATOM 26040 OH2 TIP3 592 34.196 -36.787 31.639 1.00 0.00 TIP3 O +ATOM 26041 H1 TIP3 592 34.362 -36.167 32.387 1.00 0.00 TIP3 H +ATOM 26042 H2 TIP3 592 34.757 -36.376 30.960 1.00 0.00 TIP3 H +ATOM 26043 OH2 TIP3 593 28.788 -33.957 31.313 1.00 0.00 TIP3 O +ATOM 26044 H1 TIP3 593 28.945 -34.918 31.302 1.00 0.00 TIP3 H +ATOM 26045 H2 TIP3 593 28.651 -33.786 30.360 1.00 0.00 TIP3 H +ATOM 26046 OH2 TIP3 594 21.808 -35.841 28.442 1.00 0.00 TIP3 O +ATOM 26047 H1 TIP3 594 22.032 -35.027 27.946 1.00 0.00 TIP3 H +ATOM 26048 H2 TIP3 594 21.562 -36.466 27.737 1.00 0.00 TIP3 H +ATOM 26049 OH2 TIP3 595 29.622 -35.849 26.806 1.00 0.00 TIP3 O +ATOM 26050 H1 TIP3 595 30.241 -36.097 27.531 1.00 0.00 TIP3 H +ATOM 26051 H2 TIP3 595 30.163 -35.197 26.333 1.00 0.00 TIP3 H +ATOM 26052 OH2 TIP3 596 18.496 -33.392 29.226 1.00 0.00 TIP3 O +ATOM 26053 H1 TIP3 596 19.157 -33.939 29.690 1.00 0.00 TIP3 H +ATOM 26054 H2 TIP3 596 18.624 -33.733 28.321 1.00 0.00 TIP3 H +ATOM 26055 OH2 TIP3 597 23.639 -31.881 28.562 1.00 0.00 TIP3 O +ATOM 26056 H1 TIP3 597 24.337 -32.464 28.917 1.00 0.00 TIP3 H +ATOM 26057 H2 TIP3 597 23.164 -32.518 27.992 1.00 0.00 TIP3 H +ATOM 26058 OH2 TIP3 598 34.699 -35.336 33.930 1.00 0.00 TIP3 O +ATOM 26059 H1 TIP3 598 34.049 -34.615 33.773 1.00 0.00 TIP3 H +ATOM 26060 H2 TIP3 598 34.641 -35.415 34.893 1.00 0.00 TIP3 H +ATOM 26061 OH2 TIP3 599 20.862 -36.842 32.508 1.00 0.00 TIP3 O +ATOM 26062 H1 TIP3 599 20.485 -36.370 31.735 1.00 0.00 TIP3 H +ATOM 26063 H2 TIP3 599 20.164 -36.691 33.192 1.00 0.00 TIP3 H +ATOM 26064 OH2 TIP3 600 28.047 -27.498 26.035 1.00 0.00 TIP3 O +ATOM 26065 H1 TIP3 600 27.830 -27.727 25.116 1.00 0.00 TIP3 H +ATOM 26066 H2 TIP3 600 27.772 -26.553 26.088 1.00 0.00 TIP3 H +ATOM 26067 OH2 TIP3 601 23.259 -29.304 32.743 1.00 0.00 TIP3 O +ATOM 26068 H1 TIP3 601 22.561 -28.632 32.883 1.00 0.00 TIP3 H +ATOM 26069 H2 TIP3 601 23.923 -28.791 32.226 1.00 0.00 TIP3 H +ATOM 26070 OH2 TIP3 602 31.443 -36.360 28.817 1.00 0.00 TIP3 O +ATOM 26071 H1 TIP3 602 31.235 -37.184 29.288 1.00 0.00 TIP3 H +ATOM 26072 H2 TIP3 602 32.131 -35.996 29.396 1.00 0.00 TIP3 H +ATOM 26073 OH2 TIP3 603 20.351 -35.037 30.538 1.00 0.00 TIP3 O +ATOM 26074 H1 TIP3 603 21.009 -34.400 30.888 1.00 0.00 TIP3 H +ATOM 26075 H2 TIP3 603 20.868 -35.491 29.822 1.00 0.00 TIP3 H +ATOM 26076 OH2 TIP3 604 21.763 -27.284 33.609 1.00 0.00 TIP3 O +ATOM 26077 H1 TIP3 604 21.721 -26.412 33.173 1.00 0.00 TIP3 H +ATOM 26078 H2 TIP3 604 20.847 -27.412 33.965 1.00 0.00 TIP3 H +ATOM 26079 OH2 TIP3 605 17.785 -27.728 24.324 1.00 0.00 TIP3 O +ATOM 26080 H1 TIP3 605 17.658 -27.316 23.466 1.00 0.00 TIP3 H +ATOM 26081 H2 TIP3 605 17.912 -26.947 24.906 1.00 0.00 TIP3 H +ATOM 26082 OH2 TIP3 606 31.545 -26.029 31.022 1.00 0.00 TIP3 O +ATOM 26083 H1 TIP3 606 30.598 -25.936 31.316 1.00 0.00 TIP3 H +ATOM 26084 H2 TIP3 606 31.724 -25.085 30.874 1.00 0.00 TIP3 H +ATOM 26085 OH2 TIP3 607 31.818 -37.701 32.649 1.00 0.00 TIP3 O +ATOM 26086 H1 TIP3 607 31.052 -37.192 32.355 1.00 0.00 TIP3 H +ATOM 26087 H2 TIP3 607 32.484 -37.443 31.972 1.00 0.00 TIP3 H +ATOM 26088 OH2 TIP3 608 24.743 -39.556 30.103 1.00 0.00 TIP3 O +ATOM 26089 H1 TIP3 608 24.594 -40.497 30.105 1.00 0.00 TIP3 H +ATOM 26090 H2 TIP3 608 23.848 -39.207 30.279 1.00 0.00 TIP3 H +ATOM 26091 OH2 TIP3 609 29.714 -24.208 27.693 1.00 0.00 TIP3 O +ATOM 26092 H1 TIP3 609 30.090 -24.966 27.201 1.00 0.00 TIP3 H +ATOM 26093 H2 TIP3 609 30.207 -23.451 27.311 1.00 0.00 TIP3 H +ATOM 26094 OH2 TIP3 610 30.949 -26.316 26.214 1.00 0.00 TIP3 O +ATOM 26095 H1 TIP3 610 30.616 -27.011 25.612 1.00 0.00 TIP3 H +ATOM 26096 H2 TIP3 610 30.960 -26.806 27.055 1.00 0.00 TIP3 H +ATOM 26097 OH2 TIP3 611 32.549 -27.722 34.719 1.00 0.00 TIP3 O +ATOM 26098 H1 TIP3 611 32.614 -28.375 34.000 1.00 0.00 TIP3 H +ATOM 26099 H2 TIP3 611 32.705 -26.871 34.270 1.00 0.00 TIP3 H +ATOM 26100 OH2 TIP3 612 27.017 -30.838 24.456 1.00 0.00 TIP3 O +ATOM 26101 H1 TIP3 612 26.379 -30.190 24.107 1.00 0.00 TIP3 H +ATOM 26102 H2 TIP3 612 27.762 -30.774 23.810 1.00 0.00 TIP3 H +ATOM 26103 OH2 TIP3 613 34.442 -31.371 32.730 1.00 0.00 TIP3 O +ATOM 26104 H1 TIP3 613 33.775 -30.648 32.758 1.00 0.00 TIP3 H +ATOM 26105 H2 TIP3 613 34.963 -31.102 31.945 1.00 0.00 TIP3 H +ATOM 26106 OH2 TIP3 614 30.533 -30.623 25.418 1.00 0.00 TIP3 O +ATOM 26107 H1 TIP3 614 29.785 -30.363 25.994 1.00 0.00 TIP3 H +ATOM 26108 H2 TIP3 614 31.005 -31.264 25.980 1.00 0.00 TIP3 H +ATOM 26109 OH2 TIP3 615 30.419 -32.445 34.558 1.00 0.00 TIP3 O +ATOM 26110 H1 TIP3 615 30.419 -31.600 35.044 1.00 0.00 TIP3 H +ATOM 26111 H2 TIP3 615 29.813 -32.176 33.838 1.00 0.00 TIP3 H +ATOM 26112 OH2 TIP3 616 22.102 -29.952 27.336 1.00 0.00 TIP3 O +ATOM 26113 H1 TIP3 616 21.807 -30.300 26.462 1.00 0.00 TIP3 H +ATOM 26114 H2 TIP3 616 22.714 -30.655 27.650 1.00 0.00 TIP3 H +ATOM 26115 OH2 TIP3 617 23.369 -26.630 30.051 1.00 0.00 TIP3 O +ATOM 26116 H1 TIP3 617 23.459 -27.067 29.192 1.00 0.00 TIP3 H +ATOM 26117 H2 TIP3 617 24.261 -26.796 30.432 1.00 0.00 TIP3 H +ATOM 26118 OH2 TIP3 618 22.427 -31.205 31.022 1.00 0.00 TIP3 O +ATOM 26119 H1 TIP3 618 22.915 -31.153 30.172 1.00 0.00 TIP3 H +ATOM 26120 H2 TIP3 618 22.853 -30.506 31.562 1.00 0.00 TIP3 H +ATOM 26121 OH2 TIP3 619 29.211 -25.523 31.941 1.00 0.00 TIP3 O +ATOM 26122 H1 TIP3 619 28.521 -24.953 32.300 1.00 0.00 TIP3 H +ATOM 26123 H2 TIP3 619 28.741 -26.380 32.062 1.00 0.00 TIP3 H +ATOM 26124 OH2 TIP3 620 23.304 -26.878 35.681 1.00 0.00 TIP3 O +ATOM 26125 H1 TIP3 620 22.998 -26.084 36.175 1.00 0.00 TIP3 H +ATOM 26126 H2 TIP3 620 22.676 -26.920 34.917 1.00 0.00 TIP3 H +ATOM 26127 OH2 TIP3 621 29.315 -31.356 23.155 1.00 0.00 TIP3 O +ATOM 26128 H1 TIP3 621 29.958 -31.157 23.864 1.00 0.00 TIP3 H +ATOM 26129 H2 TIP3 621 29.695 -30.924 22.353 1.00 0.00 TIP3 H +ATOM 26130 OH2 TIP3 622 20.363 -30.558 34.752 1.00 0.00 TIP3 O +ATOM 26131 H1 TIP3 622 20.374 -29.953 35.511 1.00 0.00 TIP3 H +ATOM 26132 H2 TIP3 622 19.397 -30.641 34.659 1.00 0.00 TIP3 H +ATOM 26133 OH2 TIP3 623 27.091 -24.685 26.575 1.00 0.00 TIP3 O +ATOM 26134 H1 TIP3 623 27.537 -24.354 27.368 1.00 0.00 TIP3 H +ATOM 26135 H2 TIP3 623 26.524 -23.946 26.331 1.00 0.00 TIP3 H +ATOM 26136 OH2 TIP3 624 21.703 -24.798 36.423 1.00 0.00 TIP3 O +ATOM 26137 H1 TIP3 624 21.622 -24.843 35.453 1.00 0.00 TIP3 H +ATOM 26138 H2 TIP3 624 20.817 -24.962 36.793 1.00 0.00 TIP3 H +ATOM 26139 OH2 TIP3 625 33.062 -39.652 22.718 1.00 0.00 TIP3 O +ATOM 26140 H1 TIP3 625 32.243 -39.683 23.253 1.00 0.00 TIP3 H +ATOM 26141 H2 TIP3 625 33.264 -38.713 22.625 1.00 0.00 TIP3 H +ATOM 26142 OH2 TIP3 626 21.071 -30.980 24.893 1.00 0.00 TIP3 O +ATOM 26143 H1 TIP3 626 20.757 -30.162 24.447 1.00 0.00 TIP3 H +ATOM 26144 H2 TIP3 626 20.343 -31.590 24.749 1.00 0.00 TIP3 H +ATOM 26145 OH2 TIP3 627 17.174 -28.492 33.865 1.00 0.00 TIP3 O +ATOM 26146 H1 TIP3 627 16.710 -28.590 33.011 1.00 0.00 TIP3 H +ATOM 26147 H2 TIP3 627 17.255 -29.450 34.080 1.00 0.00 TIP3 H +ATOM 26148 OH2 TIP3 628 16.894 -25.758 30.624 1.00 0.00 TIP3 O +ATOM 26149 H1 TIP3 628 17.850 -25.863 30.559 1.00 0.00 TIP3 H +ATOM 26150 H2 TIP3 628 16.809 -24.913 31.082 1.00 0.00 TIP3 H +ATOM 26151 OH2 TIP3 629 35.104 -25.144 36.265 1.00 0.00 TIP3 O +ATOM 26152 H1 TIP3 629 35.001 -26.102 36.321 1.00 0.00 TIP3 H +ATOM 26153 H2 TIP3 629 34.250 -24.848 36.662 1.00 0.00 TIP3 H +ATOM 26154 OH2 TIP3 630 26.067 -25.597 35.234 1.00 0.00 TIP3 O +ATOM 26155 H1 TIP3 630 26.189 -24.711 35.648 1.00 0.00 TIP3 H +ATOM 26156 H2 TIP3 630 25.144 -25.818 35.406 1.00 0.00 TIP3 H +ATOM 26157 OH2 TIP3 631 26.580 -21.807 24.952 1.00 0.00 TIP3 O +ATOM 26158 H1 TIP3 631 26.467 -21.828 23.990 1.00 0.00 TIP3 H +ATOM 26159 H2 TIP3 631 26.585 -20.852 25.174 1.00 0.00 TIP3 H +ATOM 26160 OH2 TIP3 632 20.210 -22.921 26.803 1.00 0.00 TIP3 O +ATOM 26161 H1 TIP3 632 20.358 -23.324 27.688 1.00 0.00 TIP3 H +ATOM 26162 H2 TIP3 632 19.341 -23.293 26.579 1.00 0.00 TIP3 H +ATOM 26163 OH2 TIP3 633 29.279 -22.609 24.718 1.00 0.00 TIP3 O +ATOM 26164 H1 TIP3 633 28.340 -22.512 24.962 1.00 0.00 TIP3 H +ATOM 26165 H2 TIP3 633 29.524 -23.393 25.223 1.00 0.00 TIP3 H +ATOM 26166 OH2 TIP3 634 32.272 -33.559 36.779 1.00 0.00 TIP3 O +ATOM 26167 H1 TIP3 634 31.792 -33.121 36.058 1.00 0.00 TIP3 H +ATOM 26168 H2 TIP3 634 32.267 -34.486 36.480 1.00 0.00 TIP3 H +ATOM 26169 OH2 TIP3 635 19.430 -27.208 34.819 1.00 0.00 TIP3 O +ATOM 26170 H1 TIP3 635 19.631 -27.670 35.672 1.00 0.00 TIP3 H +ATOM 26171 H2 TIP3 635 18.598 -27.669 34.551 1.00 0.00 TIP3 H +ATOM 26172 OH2 TIP3 636 22.221 -38.673 30.801 1.00 0.00 TIP3 O +ATOM 26173 H1 TIP3 636 21.359 -38.836 30.358 1.00 0.00 TIP3 H +ATOM 26174 H2 TIP3 636 21.978 -37.897 31.327 1.00 0.00 TIP3 H +ATOM 26175 OH2 TIP3 637 26.799 -38.803 34.260 1.00 0.00 TIP3 O +ATOM 26176 H1 TIP3 637 27.190 -39.489 34.804 1.00 0.00 TIP3 H +ATOM 26177 H2 TIP3 637 25.870 -39.112 34.142 1.00 0.00 TIP3 H +ATOM 26178 OH2 TIP3 638 30.032 -35.262 34.987 1.00 0.00 TIP3 O +ATOM 26179 H1 TIP3 638 29.457 -35.424 35.770 1.00 0.00 TIP3 H +ATOM 26180 H2 TIP3 638 29.900 -34.324 34.765 1.00 0.00 TIP3 H +ATOM 26181 OH2 TIP3 639 26.365 -36.517 21.476 1.00 0.00 TIP3 O +ATOM 26182 H1 TIP3 639 26.086 -36.552 22.402 1.00 0.00 TIP3 H +ATOM 26183 H2 TIP3 639 26.060 -37.372 21.183 1.00 0.00 TIP3 H +ATOM 26184 OH2 TIP3 640 22.211 -33.720 32.032 1.00 0.00 TIP3 O +ATOM 26185 H1 TIP3 640 21.446 -33.712 32.641 1.00 0.00 TIP3 H +ATOM 26186 H2 TIP3 640 22.156 -32.843 31.590 1.00 0.00 TIP3 H +ATOM 26187 OH2 TIP3 641 22.183 -33.632 26.848 1.00 0.00 TIP3 O +ATOM 26188 H1 TIP3 641 21.236 -33.841 26.720 1.00 0.00 TIP3 H +ATOM 26189 H2 TIP3 641 22.554 -33.935 26.002 1.00 0.00 TIP3 H +ATOM 26190 OH2 TIP3 642 27.714 -33.116 25.603 1.00 0.00 TIP3 O +ATOM 26191 H1 TIP3 642 27.345 -32.283 25.225 1.00 0.00 TIP3 H +ATOM 26192 H2 TIP3 642 28.405 -33.330 24.944 1.00 0.00 TIP3 H +ATOM 26193 OH2 TIP3 643 26.716 -32.865 37.044 1.00 0.00 TIP3 O +ATOM 26194 H1 TIP3 643 26.254 -33.694 37.332 1.00 0.00 TIP3 H +ATOM 26195 H2 TIP3 643 27.574 -32.976 37.493 1.00 0.00 TIP3 H +ATOM 26196 OH2 TIP3 644 28.770 -33.600 28.474 1.00 0.00 TIP3 O +ATOM 26197 H1 TIP3 644 28.439 -33.047 27.742 1.00 0.00 TIP3 H +ATOM 26198 H2 TIP3 644 28.820 -34.466 28.035 1.00 0.00 TIP3 H +ATOM 26199 OH2 TIP3 645 19.826 -33.526 33.644 1.00 0.00 TIP3 O +ATOM 26200 H1 TIP3 645 19.982 -33.110 34.508 1.00 0.00 TIP3 H +ATOM 26201 H2 TIP3 645 19.391 -34.363 33.896 1.00 0.00 TIP3 H +ATOM 26202 OH2 TIP3 646 16.467 -36.397 27.695 1.00 0.00 TIP3 O +ATOM 26203 H1 TIP3 646 17.172 -36.360 28.372 1.00 0.00 TIP3 H +ATOM 26204 H2 TIP3 646 16.925 -36.650 26.884 1.00 0.00 TIP3 H +ATOM 26205 OH2 TIP3 647 17.780 -35.589 23.121 1.00 0.00 TIP3 O +ATOM 26206 H1 TIP3 647 18.244 -35.077 22.456 1.00 0.00 TIP3 H +ATOM 26207 H2 TIP3 647 17.052 -34.972 23.342 1.00 0.00 TIP3 H +ATOM 26208 OH2 TIP3 648 27.871 -32.050 32.992 1.00 0.00 TIP3 O +ATOM 26209 H1 TIP3 648 28.327 -32.718 32.427 1.00 0.00 TIP3 H +ATOM 26210 H2 TIP3 648 27.454 -32.618 33.662 1.00 0.00 TIP3 H +ATOM 26211 OH2 TIP3 649 24.778 -35.797 27.941 1.00 0.00 TIP3 O +ATOM 26212 H1 TIP3 649 23.880 -36.170 28.054 1.00 0.00 TIP3 H +ATOM 26213 H2 TIP3 649 25.230 -36.314 28.630 1.00 0.00 TIP3 H +ATOM 26214 OH2 TIP3 650 19.551 -34.476 26.709 1.00 0.00 TIP3 O +ATOM 26215 H1 TIP3 650 18.664 -34.345 26.309 1.00 0.00 TIP3 H +ATOM 26216 H2 TIP3 650 19.857 -35.305 26.310 1.00 0.00 TIP3 H +ATOM 26217 OH2 TIP3 651 23.150 -34.433 24.349 1.00 0.00 TIP3 O +ATOM 26218 H1 TIP3 651 24.112 -34.419 24.529 1.00 0.00 TIP3 H +ATOM 26219 H2 TIP3 651 22.997 -33.724 23.724 1.00 0.00 TIP3 H +ATOM 26220 OH2 TIP3 652 29.136 -36.806 31.028 1.00 0.00 TIP3 O +ATOM 26221 H1 TIP3 652 28.478 -36.764 31.753 1.00 0.00 TIP3 H +ATOM 26222 H2 TIP3 652 28.633 -37.201 30.294 1.00 0.00 TIP3 H +ATOM 26223 OH2 TIP3 653 32.204 -21.093 37.363 1.00 0.00 TIP3 O +ATOM 26224 H1 TIP3 653 32.621 -20.835 36.522 1.00 0.00 TIP3 H +ATOM 26225 H2 TIP3 653 32.983 -20.895 37.942 1.00 0.00 TIP3 H +ATOM 26226 OH2 TIP3 654 20.006 -28.599 36.992 1.00 0.00 TIP3 O +ATOM 26227 H1 TIP3 654 20.740 -28.495 37.622 1.00 0.00 TIP3 H +ATOM 26228 H2 TIP3 654 19.244 -28.697 37.611 1.00 0.00 TIP3 H +ATOM 26229 OH2 TIP3 655 26.017 -33.301 29.738 1.00 0.00 TIP3 O +ATOM 26230 H1 TIP3 655 26.590 -33.855 29.195 1.00 0.00 TIP3 H +ATOM 26231 H2 TIP3 655 25.849 -33.867 30.503 1.00 0.00 TIP3 H +ATOM 26232 OH2 TIP3 656 20.929 -37.201 26.101 1.00 0.00 TIP3 O +ATOM 26233 H1 TIP3 656 20.850 -38.147 26.257 1.00 0.00 TIP3 H +ATOM 26234 H2 TIP3 656 21.816 -37.207 25.701 1.00 0.00 TIP3 H +ATOM 26235 OH2 TIP3 657 24.663 -34.985 32.130 1.00 0.00 TIP3 O +ATOM 26236 H1 TIP3 657 23.851 -34.446 32.223 1.00 0.00 TIP3 H +ATOM 26237 H2 TIP3 657 25.235 -34.649 32.841 1.00 0.00 TIP3 H +ATOM 26238 OH2 TIP3 658 25.248 -28.787 23.866 1.00 0.00 TIP3 O +ATOM 26239 H1 TIP3 658 24.446 -29.224 23.523 1.00 0.00 TIP3 H +ATOM 26240 H2 TIP3 658 24.998 -28.581 24.787 1.00 0.00 TIP3 H +ATOM 26241 OH2 TIP3 659 32.497 -29.578 32.614 1.00 0.00 TIP3 O +ATOM 26242 H1 TIP3 659 33.003 -29.033 31.980 1.00 0.00 TIP3 H +ATOM 26243 H2 TIP3 659 31.601 -29.526 32.221 1.00 0.00 TIP3 H +ATOM 26244 OH2 TIP3 660 29.068 -35.931 22.040 1.00 0.00 TIP3 O +ATOM 26245 H1 TIP3 660 28.142 -35.762 21.790 1.00 0.00 TIP3 H +ATOM 26246 H2 TIP3 660 29.369 -35.055 22.351 1.00 0.00 TIP3 H +ATOM 26247 OH2 TIP3 661 26.885 -28.413 35.179 1.00 0.00 TIP3 O +ATOM 26248 H1 TIP3 661 26.725 -28.756 36.072 1.00 0.00 TIP3 H +ATOM 26249 H2 TIP3 661 26.772 -27.442 35.246 1.00 0.00 TIP3 H +ATOM 26250 OH2 TIP3 662 29.787 -34.010 23.732 1.00 0.00 TIP3 O +ATOM 26251 H1 TIP3 662 30.698 -34.129 24.065 1.00 0.00 TIP3 H +ATOM 26252 H2 TIP3 662 29.828 -33.207 23.165 1.00 0.00 TIP3 H +ATOM 26253 OH2 TIP3 663 20.371 -29.325 29.670 1.00 0.00 TIP3 O +ATOM 26254 H1 TIP3 663 20.997 -29.462 28.938 1.00 0.00 TIP3 H +ATOM 26255 H2 TIP3 663 20.418 -30.173 30.145 1.00 0.00 TIP3 H +ATOM 26256 OH2 TIP3 664 27.364 -27.256 22.977 1.00 0.00 TIP3 O +ATOM 26257 H1 TIP3 664 26.936 -26.426 23.259 1.00 0.00 TIP3 H +ATOM 26258 H2 TIP3 664 26.643 -27.906 23.077 1.00 0.00 TIP3 H +ATOM 26259 OH2 TIP3 665 17.334 -30.919 34.941 1.00 0.00 TIP3 O +ATOM 26260 H1 TIP3 665 17.467 -31.407 35.776 1.00 0.00 TIP3 H +ATOM 26261 H2 TIP3 665 16.758 -31.537 34.449 1.00 0.00 TIP3 H +ATOM 26262 OH2 TIP3 666 24.419 -31.292 36.932 1.00 0.00 TIP3 O +ATOM 26263 H1 TIP3 666 23.989 -31.884 36.287 1.00 0.00 TIP3 H +ATOM 26264 H2 TIP3 666 25.257 -31.783 37.102 1.00 0.00 TIP3 H +ATOM 26265 OH2 TIP3 667 28.963 -26.072 35.012 1.00 0.00 TIP3 O +ATOM 26266 H1 TIP3 667 28.053 -25.833 34.807 1.00 0.00 TIP3 H +ATOM 26267 H2 TIP3 667 29.073 -25.796 35.937 1.00 0.00 TIP3 H +ATOM 26268 OH2 TIP3 668 34.640 -33.910 23.433 1.00 0.00 TIP3 O +ATOM 26269 H1 TIP3 668 34.068 -34.103 22.683 1.00 0.00 TIP3 H +ATOM 26270 H2 TIP3 668 34.805 -32.946 23.268 1.00 0.00 TIP3 H +ATOM 26271 OH2 TIP3 669 34.693 -28.040 36.254 1.00 0.00 TIP3 O +ATOM 26272 H1 TIP3 669 33.796 -27.777 35.931 1.00 0.00 TIP3 H +ATOM 26273 H2 TIP3 669 35.212 -28.030 35.421 1.00 0.00 TIP3 H +ATOM 26274 OH2 TIP3 670 33.006 -25.054 23.808 1.00 0.00 TIP3 O +ATOM 26275 H1 TIP3 670 32.676 -25.886 24.178 1.00 0.00 TIP3 H +ATOM 26276 H2 TIP3 670 33.416 -25.291 22.975 1.00 0.00 TIP3 H +ATOM 26277 OH2 TIP3 671 30.237 -30.262 30.938 1.00 0.00 TIP3 O +ATOM 26278 H1 TIP3 671 29.288 -30.418 30.784 1.00 0.00 TIP3 H +ATOM 26279 H2 TIP3 671 30.655 -31.006 30.466 1.00 0.00 TIP3 H +ATOM 26280 OH2 TIP3 672 22.722 -25.899 27.041 1.00 0.00 TIP3 O +ATOM 26281 H1 TIP3 672 23.221 -25.082 26.860 1.00 0.00 TIP3 H +ATOM 26282 H2 TIP3 672 21.852 -25.667 26.691 1.00 0.00 TIP3 H +ATOM 26283 OH2 TIP3 673 18.511 -30.909 21.528 1.00 0.00 TIP3 O +ATOM 26284 H1 TIP3 673 19.027 -30.291 22.064 1.00 0.00 TIP3 H +ATOM 26285 H2 TIP3 673 17.618 -30.833 21.905 1.00 0.00 TIP3 H +ATOM 26286 OH2 TIP3 674 24.115 -28.220 26.506 1.00 0.00 TIP3 O +ATOM 26287 H1 TIP3 674 23.793 -27.313 26.672 1.00 0.00 TIP3 H +ATOM 26288 H2 TIP3 674 23.471 -28.743 27.020 1.00 0.00 TIP3 H +ATOM 26289 OH2 TIP3 675 24.477 -23.948 33.190 1.00 0.00 TIP3 O +ATOM 26290 H1 TIP3 675 25.032 -23.344 32.663 1.00 0.00 TIP3 H +ATOM 26291 H2 TIP3 675 25.220 -24.473 33.548 1.00 0.00 TIP3 H +ATOM 26292 OH2 TIP3 676 22.837 -23.266 26.071 1.00 0.00 TIP3 O +ATOM 26293 H1 TIP3 676 21.879 -23.117 26.239 1.00 0.00 TIP3 H +ATOM 26294 H2 TIP3 676 23.213 -22.433 26.418 1.00 0.00 TIP3 H +ATOM 26295 OH2 TIP3 677 28.490 -28.132 32.724 1.00 0.00 TIP3 O +ATOM 26296 H1 TIP3 677 27.922 -28.312 33.491 1.00 0.00 TIP3 H +ATOM 26297 H2 TIP3 677 28.755 -28.985 32.363 1.00 0.00 TIP3 H +ATOM 26298 OH2 TIP3 678 30.853 -23.468 35.067 1.00 0.00 TIP3 O +ATOM 26299 H1 TIP3 678 30.213 -24.004 34.566 1.00 0.00 TIP3 H +ATOM 26300 H2 TIP3 678 31.104 -22.798 34.399 1.00 0.00 TIP3 H +ATOM 26301 OH2 TIP3 679 34.892 -22.579 22.026 1.00 0.00 TIP3 O +ATOM 26302 H1 TIP3 679 35.584 -22.006 21.665 1.00 0.00 TIP3 H +ATOM 26303 H2 TIP3 679 34.193 -21.941 22.219 1.00 0.00 TIP3 H +ATOM 26304 OH2 TIP3 680 19.011 -36.277 34.482 1.00 0.00 TIP3 O +ATOM 26305 H1 TIP3 680 18.114 -35.904 34.467 1.00 0.00 TIP3 H +ATOM 26306 H2 TIP3 680 18.887 -37.113 34.963 1.00 0.00 TIP3 H +ATOM 26307 OH2 TIP3 681 31.232 -28.369 23.981 1.00 0.00 TIP3 O +ATOM 26308 H1 TIP3 681 30.971 -29.183 24.455 1.00 0.00 TIP3 H +ATOM 26309 H2 TIP3 681 32.201 -28.417 24.033 1.00 0.00 TIP3 H +ATOM 26310 OH2 TIP3 682 18.501 -24.471 32.673 1.00 0.00 TIP3 O +ATOM 26311 H1 TIP3 682 18.964 -25.323 32.716 1.00 0.00 TIP3 H +ATOM 26312 H2 TIP3 682 18.880 -23.884 33.326 1.00 0.00 TIP3 H +ATOM 26313 OH2 TIP3 683 24.469 -25.906 20.092 1.00 0.00 TIP3 O +ATOM 26314 H1 TIP3 683 24.758 -26.673 19.608 1.00 0.00 TIP3 H +ATOM 26315 H2 TIP3 683 24.142 -26.268 20.943 1.00 0.00 TIP3 H +ATOM 26316 OH2 TIP3 684 23.309 -26.367 22.649 1.00 0.00 TIP3 O +ATOM 26317 H1 TIP3 684 23.647 -26.910 23.375 1.00 0.00 TIP3 H +ATOM 26318 H2 TIP3 684 23.444 -25.451 22.977 1.00 0.00 TIP3 H +ATOM 26319 OH2 TIP3 685 19.933 -29.124 23.131 1.00 0.00 TIP3 O +ATOM 26320 H1 TIP3 685 19.237 -28.724 23.693 1.00 0.00 TIP3 H +ATOM 26321 H2 TIP3 685 20.358 -28.311 22.787 1.00 0.00 TIP3 H +ATOM 26322 OH2 TIP3 686 27.735 -36.382 33.488 1.00 0.00 TIP3 O +ATOM 26323 H1 TIP3 686 28.468 -36.389 34.113 1.00 0.00 TIP3 H +ATOM 26324 H2 TIP3 686 27.354 -37.278 33.651 1.00 0.00 TIP3 H +ATOM 26325 OH2 TIP3 687 28.571 -36.998 24.524 1.00 0.00 TIP3 O +ATOM 26326 H1 TIP3 687 28.667 -36.424 23.737 1.00 0.00 TIP3 H +ATOM 26327 H2 TIP3 687 28.985 -36.440 25.212 1.00 0.00 TIP3 H +ATOM 26328 OH2 TIP3 688 26.143 -24.759 23.165 1.00 0.00 TIP3 O +ATOM 26329 H1 TIP3 688 25.366 -24.234 23.431 1.00 0.00 TIP3 H +ATOM 26330 H2 TIP3 688 26.698 -24.071 22.762 1.00 0.00 TIP3 H +ATOM 26331 OH2 TIP3 689 25.664 -35.122 25.324 1.00 0.00 TIP3 O +ATOM 26332 H1 TIP3 689 26.465 -34.555 25.361 1.00 0.00 TIP3 H +ATOM 26333 H2 TIP3 689 25.431 -35.258 26.268 1.00 0.00 TIP3 H +ATOM 26334 OH2 TIP3 690 26.285 -34.071 34.538 1.00 0.00 TIP3 O +ATOM 26335 H1 TIP3 690 26.363 -33.587 35.384 1.00 0.00 TIP3 H +ATOM 26336 H2 TIP3 690 26.900 -34.819 34.602 1.00 0.00 TIP3 H +ATOM 26337 OH2 TIP3 691 26.636 -38.081 26.312 1.00 0.00 TIP3 O +ATOM 26338 H1 TIP3 691 26.183 -37.454 26.892 1.00 0.00 TIP3 H +ATOM 26339 H2 TIP3 691 27.226 -37.523 25.770 1.00 0.00 TIP3 H +ATOM 26340 OH2 TIP3 692 23.543 -23.635 23.333 1.00 0.00 TIP3 O +ATOM 26341 H1 TIP3 692 23.725 -22.813 22.861 1.00 0.00 TIP3 H +ATOM 26342 H2 TIP3 692 23.267 -23.345 24.234 1.00 0.00 TIP3 H +ATOM 26343 OH2 TIP3 693 22.123 -36.956 22.953 1.00 0.00 TIP3 O +ATOM 26344 H1 TIP3 693 22.136 -36.067 23.315 1.00 0.00 TIP3 H +ATOM 26345 H2 TIP3 693 23.054 -37.211 23.102 1.00 0.00 TIP3 H +ATOM 26346 OH2 TIP3 694 32.435 -36.183 35.364 1.00 0.00 TIP3 O +ATOM 26347 H1 TIP3 694 31.492 -35.918 35.238 1.00 0.00 TIP3 H +ATOM 26348 H2 TIP3 694 32.699 -36.309 34.434 1.00 0.00 TIP3 H +ATOM 26349 OH2 TIP3 695 31.037 -32.437 29.386 1.00 0.00 TIP3 O +ATOM 26350 H1 TIP3 695 30.224 -32.907 29.111 1.00 0.00 TIP3 H +ATOM 26351 H2 TIP3 695 31.549 -33.121 29.874 1.00 0.00 TIP3 H +ATOM 26352 OH2 TIP3 696 20.483 -26.628 22.057 1.00 0.00 TIP3 O +ATOM 26353 H1 TIP3 696 21.087 -25.923 22.324 1.00 0.00 TIP3 H +ATOM 26354 H2 TIP3 696 20.911 -26.888 21.227 1.00 0.00 TIP3 H +ATOM 26355 OH2 TIP3 697 32.090 -23.184 30.988 1.00 0.00 TIP3 O +ATOM 26356 H1 TIP3 697 32.032 -22.474 30.319 1.00 0.00 TIP3 H +ATOM 26357 H2 TIP3 697 33.050 -23.136 31.203 1.00 0.00 TIP3 H +ATOM 26358 OH2 TIP3 698 19.578 -38.951 29.890 1.00 0.00 TIP3 O +ATOM 26359 H1 TIP3 698 19.496 -39.023 28.910 1.00 0.00 TIP3 H +ATOM 26360 H2 TIP3 698 19.183 -39.791 30.104 1.00 0.00 TIP3 H +ATOM 26361 OH2 TIP3 699 18.510 -25.181 25.990 1.00 0.00 TIP3 O +ATOM 26362 H1 TIP3 699 17.681 -24.691 25.966 1.00 0.00 TIP3 H +ATOM 26363 H2 TIP3 699 18.992 -24.724 25.287 1.00 0.00 TIP3 H +ATOM 26364 OH2 TIP3 700 17.825 -22.581 37.185 1.00 0.00 TIP3 O +ATOM 26365 H1 TIP3 700 18.343 -22.654 38.015 1.00 0.00 TIP3 H +ATOM 26366 H2 TIP3 700 17.278 -23.382 37.213 1.00 0.00 TIP3 H +ATOM 26367 OH2 TIP3 701 22.446 -23.588 38.873 1.00 0.00 TIP3 O +ATOM 26368 H1 TIP3 701 23.227 -24.048 39.222 1.00 0.00 TIP3 H +ATOM 26369 H2 TIP3 701 22.469 -23.861 37.939 1.00 0.00 TIP3 H +ATOM 26370 OH2 TIP3 702 28.521 -25.042 37.879 1.00 0.00 TIP3 O +ATOM 26371 H1 TIP3 702 28.496 -26.017 37.862 1.00 0.00 TIP3 H +ATOM 26372 H2 TIP3 702 29.481 -24.970 38.069 1.00 0.00 TIP3 H +ATOM 26373 OH2 TIP3 703 17.655 -28.728 38.257 1.00 0.00 TIP3 O +ATOM 26374 H1 TIP3 703 17.777 -29.667 38.022 1.00 0.00 TIP3 H +ATOM 26375 H2 TIP3 703 16.893 -28.493 37.704 1.00 0.00 TIP3 H +ATOM 26376 OH2 TIP3 704 24.481 -28.719 37.637 1.00 0.00 TIP3 O +ATOM 26377 H1 TIP3 704 23.898 -28.331 36.968 1.00 0.00 TIP3 H +ATOM 26378 H2 TIP3 704 24.400 -29.705 37.594 1.00 0.00 TIP3 H +ATOM 26379 OH2 TIP3 705 30.050 -28.910 35.098 1.00 0.00 TIP3 O +ATOM 26380 H1 TIP3 705 30.854 -28.343 35.080 1.00 0.00 TIP3 H +ATOM 26381 H2 TIP3 705 29.397 -28.188 35.038 1.00 0.00 TIP3 H +ATOM 26382 OH2 TIP3 706 18.681 -31.481 37.694 1.00 0.00 TIP3 O +ATOM 26383 H1 TIP3 706 19.042 -32.374 37.601 1.00 0.00 TIP3 H +ATOM 26384 H2 TIP3 706 18.384 -31.495 38.619 1.00 0.00 TIP3 H +ATOM 26385 OH2 TIP3 707 23.274 -30.374 22.738 1.00 0.00 TIP3 O +ATOM 26386 H1 TIP3 707 22.742 -30.843 23.400 1.00 0.00 TIP3 H +ATOM 26387 H2 TIP3 707 23.567 -31.059 22.136 1.00 0.00 TIP3 H +ATOM 26388 OH2 TIP3 708 22.531 -32.480 35.052 1.00 0.00 TIP3 O +ATOM 26389 H1 TIP3 708 21.812 -31.852 35.219 1.00 0.00 TIP3 H +ATOM 26390 H2 TIP3 708 22.857 -32.218 34.176 1.00 0.00 TIP3 H +ATOM 26391 OH2 TIP3 709 27.598 -29.978 38.408 1.00 0.00 TIP3 O +ATOM 26392 H1 TIP3 709 28.547 -30.017 38.222 1.00 0.00 TIP3 H +ATOM 26393 H2 TIP3 709 27.422 -30.777 38.933 1.00 0.00 TIP3 H +ATOM 26394 OH2 TIP3 710 33.616 -29.658 20.388 1.00 0.00 TIP3 O +ATOM 26395 H1 TIP3 710 33.336 -30.234 19.637 1.00 0.00 TIP3 H +ATOM 26396 H2 TIP3 710 33.741 -28.773 20.040 1.00 0.00 TIP3 H +ATOM 26397 OH2 TIP3 711 22.980 -35.099 36.019 1.00 0.00 TIP3 O +ATOM 26398 H1 TIP3 711 23.018 -35.842 35.387 1.00 0.00 TIP3 H +ATOM 26399 H2 TIP3 711 22.847 -34.314 35.461 1.00 0.00 TIP3 H +ATOM 26400 OH2 TIP3 712 23.317 -36.785 33.643 1.00 0.00 TIP3 O +ATOM 26401 H1 TIP3 712 23.819 -36.329 32.925 1.00 0.00 TIP3 H +ATOM 26402 H2 TIP3 712 22.411 -36.854 33.260 1.00 0.00 TIP3 H +ATOM 26403 OH2 TIP3 713 24.853 -31.343 33.788 1.00 0.00 TIP3 O +ATOM 26404 H1 TIP3 713 25.636 -31.557 33.260 1.00 0.00 TIP3 H +ATOM 26405 H2 TIP3 713 24.430 -30.673 33.229 1.00 0.00 TIP3 H +ATOM 26406 OH2 TIP3 714 29.221 -33.571 38.786 1.00 0.00 TIP3 O +ATOM 26407 H1 TIP3 714 29.486 -34.497 38.698 1.00 0.00 TIP3 H +ATOM 26408 H2 TIP3 714 30.080 -33.119 38.818 1.00 0.00 TIP3 H +ATOM 26409 OH2 TIP3 715 30.568 -30.713 37.049 1.00 0.00 TIP3 O +ATOM 26410 H1 TIP3 715 30.309 -29.994 36.429 1.00 0.00 TIP3 H +ATOM 26411 H2 TIP3 715 31.525 -30.712 36.846 1.00 0.00 TIP3 H +ATOM 26412 OH2 TIP3 716 21.364 -33.913 37.966 1.00 0.00 TIP3 O +ATOM 26413 H1 TIP3 716 20.601 -34.518 37.853 1.00 0.00 TIP3 H +ATOM 26414 H2 TIP3 716 22.016 -34.329 37.366 1.00 0.00 TIP3 H +ATOM 26415 OH2 TIP3 717 24.163 -39.299 34.018 1.00 0.00 TIP3 O +ATOM 26416 H1 TIP3 717 23.931 -38.338 34.014 1.00 0.00 TIP3 H +ATOM 26417 H2 TIP3 717 23.342 -39.634 33.652 1.00 0.00 TIP3 H +ATOM 26418 OH2 TIP3 718 25.349 -35.031 37.654 1.00 0.00 TIP3 O +ATOM 26419 H1 TIP3 718 25.014 -35.285 38.535 1.00 0.00 TIP3 H +ATOM 26420 H2 TIP3 718 24.570 -35.254 37.106 1.00 0.00 TIP3 H +ATOM 26421 OH2 TIP3 719 28.084 -35.872 36.807 1.00 0.00 TIP3 O +ATOM 26422 H1 TIP3 719 27.114 -35.862 36.874 1.00 0.00 TIP3 H +ATOM 26423 H2 TIP3 719 28.352 -36.515 37.495 1.00 0.00 TIP3 H +ATOM 26424 OH2 TIP3 720 29.699 -37.069 38.653 1.00 0.00 TIP3 O +ATOM 26425 H1 TIP3 720 29.666 -38.055 38.588 1.00 0.00 TIP3 H +ATOM 26426 H2 TIP3 720 29.410 -36.927 39.571 1.00 0.00 TIP3 H +ATOM 26427 OH2 TIP3 721 19.173 -35.630 37.732 1.00 0.00 TIP3 O +ATOM 26428 H1 TIP3 721 19.675 -36.271 37.175 1.00 0.00 TIP3 H +ATOM 26429 H2 TIP3 721 19.298 -36.115 38.563 1.00 0.00 TIP3 H +ATOM 26430 OH2 TIP3 722 24.278 40.194 36.728 1.00 0.00 TIP3 O +ATOM 26431 H1 TIP3 722 24.995 39.567 36.723 1.00 0.00 TIP3 H +ATOM 26432 H2 TIP3 722 24.174 40.410 35.779 1.00 0.00 TIP3 H +ATOM 26433 OH2 TIP3 723 24.715 -38.212 38.765 1.00 0.00 TIP3 O +ATOM 26434 H1 TIP3 723 24.509 -38.876 38.069 1.00 0.00 TIP3 H +ATOM 26435 H2 TIP3 723 23.962 -37.611 38.713 1.00 0.00 TIP3 H +ATOM 26436 OH2 TIP3 724 16.524 -21.533 26.382 1.00 0.00 TIP3 O +ATOM 26437 H1 TIP3 724 15.739 -21.985 26.002 1.00 0.00 TIP3 H +ATOM 26438 H2 TIP3 724 16.766 -22.123 27.124 1.00 0.00 TIP3 H +ATOM 26439 OH2 TIP3 725 17.309 -23.356 28.347 1.00 0.00 TIP3 O +ATOM 26440 H1 TIP3 725 16.918 -24.213 28.570 1.00 0.00 TIP3 H +ATOM 26441 H2 TIP3 725 17.566 -23.016 29.223 1.00 0.00 TIP3 H +ATOM 26442 OH2 TIP3 726 34.755 -22.540 31.218 1.00 0.00 TIP3 O +ATOM 26443 H1 TIP3 726 34.816 -22.458 32.179 1.00 0.00 TIP3 H +ATOM 26444 H2 TIP3 726 35.535 -22.018 30.972 1.00 0.00 TIP3 H +ATOM 26445 OH2 TIP3 727 34.403 -22.954 34.115 1.00 0.00 TIP3 O +ATOM 26446 H1 TIP3 727 33.900 -23.744 33.822 1.00 0.00 TIP3 H +ATOM 26447 H2 TIP3 727 34.856 -23.341 34.893 1.00 0.00 TIP3 H +ATOM 26448 OH2 TIP3 728 32.949 -27.382 39.210 1.00 0.00 TIP3 O +ATOM 26449 H1 TIP3 728 31.985 -27.227 39.049 1.00 0.00 TIP3 H +ATOM 26450 H2 TIP3 728 33.240 -26.448 39.250 1.00 0.00 TIP3 H +ATOM 26451 OH2 TIP3 729 34.158 -28.845 24.349 1.00 0.00 TIP3 O +ATOM 26452 H1 TIP3 729 35.089 -28.570 24.441 1.00 0.00 TIP3 H +ATOM 26453 H2 TIP3 729 34.187 -29.623 24.954 1.00 0.00 TIP3 H +ATOM 26454 OH2 TIP3 730 34.418 -30.767 26.231 1.00 0.00 TIP3 O +ATOM 26455 H1 TIP3 730 33.706 -31.338 26.582 1.00 0.00 TIP3 H +ATOM 26456 H2 TIP3 730 35.078 -30.733 26.939 1.00 0.00 TIP3 H +ATOM 26457 OH2 TIP3 731 34.301 -28.166 31.143 1.00 0.00 TIP3 O +ATOM 26458 H1 TIP3 731 35.112 -28.561 30.780 1.00 0.00 TIP3 H +ATOM 26459 H2 TIP3 731 34.439 -27.212 30.974 1.00 0.00 TIP3 H +ATOM 26460 OH2 TIP3 732 32.823 -25.245 33.449 1.00 0.00 TIP3 O +ATOM 26461 H1 TIP3 732 32.162 -24.918 34.082 1.00 0.00 TIP3 H +ATOM 26462 H2 TIP3 732 32.260 -25.604 32.732 1.00 0.00 TIP3 H +ATOM 26463 OH2 TIP3 733 34.398 -31.167 22.501 1.00 0.00 TIP3 O +ATOM 26464 H1 TIP3 733 34.154 -30.556 21.779 1.00 0.00 TIP3 H +ATOM 26465 H2 TIP3 733 34.835 -30.547 23.115 1.00 0.00 TIP3 H +ATOM 26466 OH2 TIP3 734 32.289 -32.358 26.776 1.00 0.00 TIP3 O +ATOM 26467 H1 TIP3 734 32.218 -33.321 26.710 1.00 0.00 TIP3 H +ATOM 26468 H2 TIP3 734 32.034 -32.189 27.701 1.00 0.00 TIP3 H +ATOM 26469 OH2 TIP3 735 17.361 -30.206 30.838 1.00 0.00 TIP3 O +ATOM 26470 H1 TIP3 735 17.495 -30.358 29.878 1.00 0.00 TIP3 H +ATOM 26471 H2 TIP3 735 18.236 -30.483 31.180 1.00 0.00 TIP3 H +ATOM 26472 OH2 TIP3 736 33.186 -30.388 36.518 1.00 0.00 TIP3 O +ATOM 26473 H1 TIP3 736 33.826 -31.124 36.596 1.00 0.00 TIP3 H +ATOM 26474 H2 TIP3 736 33.764 -29.595 36.462 1.00 0.00 TIP3 H +ATOM 26475 OH2 TIP3 737 34.770 -32.550 37.092 1.00 0.00 TIP3 O +ATOM 26476 H1 TIP3 737 33.867 -32.906 36.957 1.00 0.00 TIP3 H +ATOM 26477 H2 TIP3 737 35.321 -33.352 37.011 1.00 0.00 TIP3 H +ATOM 26478 OH2 TIP3 738 32.226 -36.684 20.209 1.00 0.00 TIP3 O +ATOM 26479 H1 TIP3 738 32.899 -36.725 20.909 1.00 0.00 TIP3 H +ATOM 26480 H2 TIP3 738 31.384 -36.708 20.651 1.00 0.00 TIP3 H +ATOM 26481 OH2 TIP3 739 32.016 -34.738 25.193 1.00 0.00 TIP3 O +ATOM 26482 H1 TIP3 739 32.287 -35.673 25.340 1.00 0.00 TIP3 H +ATOM 26483 H2 TIP3 739 32.833 -34.361 24.834 1.00 0.00 TIP3 H +ATOM 26484 OH2 TIP3 740 32.633 -34.212 30.666 1.00 0.00 TIP3 O +ATOM 26485 H1 TIP3 740 33.597 -34.016 30.638 1.00 0.00 TIP3 H +ATOM 26486 H2 TIP3 740 32.473 -34.146 31.622 1.00 0.00 TIP3 H +ATOM 26487 OH2 TIP3 741 32.708 -33.482 33.416 1.00 0.00 TIP3 O +ATOM 26488 H1 TIP3 741 31.821 -33.187 33.719 1.00 0.00 TIP3 H +ATOM 26489 H2 TIP3 741 33.158 -32.629 33.215 1.00 0.00 TIP3 H +ATOM 26490 OH2 TIP3 742 16.874 -34.936 36.917 1.00 0.00 TIP3 O +ATOM 26491 H1 TIP3 742 17.817 -35.139 37.141 1.00 0.00 TIP3 H +ATOM 26492 H2 TIP3 742 16.461 -35.782 37.182 1.00 0.00 TIP3 H +ATOM 26493 OH2 TIP3 743 35.225 -39.462 38.842 1.00 0.00 TIP3 O +ATOM 26494 H1 TIP3 743 35.146 -40.159 38.170 1.00 0.00 TIP3 H +ATOM 26495 H2 TIP3 743 35.050 -38.689 38.272 1.00 0.00 TIP3 H +ATOM 26496 OH2 TIP3 744 32.631 -37.430 25.266 1.00 0.00 TIP3 O +ATOM 26497 H1 TIP3 744 32.974 -37.871 26.083 1.00 0.00 TIP3 H +ATOM 26498 H2 TIP3 744 32.094 -38.138 24.859 1.00 0.00 TIP3 H +ATOM 26499 OH2 TIP3 745 18.175 -36.675 29.796 1.00 0.00 TIP3 O +ATOM 26500 H1 TIP3 745 18.597 -37.488 30.140 1.00 0.00 TIP3 H +ATOM 26501 H2 TIP3 745 18.735 -35.982 30.187 1.00 0.00 TIP3 H +ATOM 26502 OH2 TIP3 746 16.438 -33.694 30.845 1.00 0.00 TIP3 O +ATOM 26503 H1 TIP3 746 17.022 -33.933 30.099 1.00 0.00 TIP3 H +ATOM 26504 H2 TIP3 746 16.929 -32.925 31.167 1.00 0.00 TIP3 H +ATOM 26505 OH2 TIP3 747 34.559 -37.472 37.109 1.00 0.00 TIP3 O +ATOM 26506 H1 TIP3 747 33.664 -37.077 37.131 1.00 0.00 TIP3 H +ATOM 26507 H2 TIP3 747 34.441 -37.922 36.261 1.00 0.00 TIP3 H +ATOM 26508 OH2 TIP3 748 34.503 -37.356 21.726 1.00 0.00 TIP3 O +ATOM 26509 H1 TIP3 748 34.932 -38.172 21.413 1.00 0.00 TIP3 H +ATOM 26510 H2 TIP3 748 35.255 -36.816 22.007 1.00 0.00 TIP3 H +ATOM 26511 OH2 TIP3 749 16.645 -37.140 24.976 1.00 0.00 TIP3 O +ATOM 26512 H1 TIP3 749 15.684 -37.094 24.779 1.00 0.00 TIP3 H +ATOM 26513 H2 TIP3 749 17.031 -36.778 24.143 1.00 0.00 TIP3 H +ATOM 26514 OH2 TIP3 750 31.551 -22.388 26.831 1.00 0.00 TIP3 O +ATOM 26515 H1 TIP3 750 32.227 -22.814 26.284 1.00 0.00 TIP3 H +ATOM 26516 H2 TIP3 750 32.039 -22.033 27.588 1.00 0.00 TIP3 H +ATOM 26517 OH2 TIP3 751 16.986 -38.425 33.091 1.00 0.00 TIP3 O +ATOM 26518 H1 TIP3 751 16.465 -38.683 33.855 1.00 0.00 TIP3 H +ATOM 26519 H2 TIP3 751 16.330 -37.941 32.546 1.00 0.00 TIP3 H +ATOM 26520 OH2 TIP3 752 18.966 -25.579 37.429 1.00 0.00 TIP3 O +ATOM 26521 H1 TIP3 752 18.060 -25.448 37.095 1.00 0.00 TIP3 H +ATOM 26522 H2 TIP3 752 18.793 -25.704 38.369 1.00 0.00 TIP3 H +ATOM 26523 OH2 TIP3 753 21.841 -24.513 33.696 1.00 0.00 TIP3 O +ATOM 26524 H1 TIP3 753 21.698 -23.606 33.369 1.00 0.00 TIP3 H +ATOM 26525 H2 TIP3 753 22.797 -24.517 33.413 1.00 0.00 TIP3 H +ATOM 26526 OH2 TIP3 754 26.224 -23.078 36.577 1.00 0.00 TIP3 O +ATOM 26527 H1 TIP3 754 26.359 -23.504 37.450 1.00 0.00 TIP3 H +ATOM 26528 H2 TIP3 754 27.141 -22.831 36.324 1.00 0.00 TIP3 H +ATOM 26529 OH2 TIP3 755 28.507 -21.844 35.874 1.00 0.00 TIP3 O +ATOM 26530 H1 TIP3 755 29.244 -22.430 35.636 1.00 0.00 TIP3 H +ATOM 26531 H2 TIP3 755 28.882 -21.414 36.675 1.00 0.00 TIP3 H +ATOM 26532 OH2 TIP3 756 33.287 -38.864 35.041 1.00 0.00 TIP3 O +ATOM 26533 H1 TIP3 756 32.440 -38.614 34.626 1.00 0.00 TIP3 H +ATOM 26534 H2 TIP3 756 33.294 -39.824 34.915 1.00 0.00 TIP3 H +ATOM 26535 OH2 TIP3 757 19.198 -21.475 33.660 1.00 0.00 TIP3 O +ATOM 26536 H1 TIP3 757 18.623 -20.802 33.240 1.00 0.00 TIP3 H +ATOM 26537 H2 TIP3 757 19.008 -21.326 34.592 1.00 0.00 TIP3 H +ATOM 26538 OH2 TIP3 758 21.754 -21.783 32.721 1.00 0.00 TIP3 O +ATOM 26539 H1 TIP3 758 20.888 -21.506 33.087 1.00 0.00 TIP3 H +ATOM 26540 H2 TIP3 758 21.807 -21.175 31.955 1.00 0.00 TIP3 H +ATOM 26541 OH2 TIP3 759 26.495 -21.844 31.874 1.00 0.00 TIP3 O +ATOM 26542 H1 TIP3 759 26.029 -21.278 31.243 1.00 0.00 TIP3 H +ATOM 26543 H2 TIP3 759 26.631 -21.237 32.634 1.00 0.00 TIP3 H +ATOM 26544 OH2 TIP3 760 28.729 -22.979 32.976 1.00 0.00 TIP3 O +ATOM 26545 H1 TIP3 760 27.914 -22.742 32.506 1.00 0.00 TIP3 H +ATOM 26546 H2 TIP3 760 29.262 -22.188 32.848 1.00 0.00 TIP3 H +ATOM 26547 OH2 TIP3 761 31.346 -21.486 33.166 1.00 0.00 TIP3 O +ATOM 26548 H1 TIP3 761 31.352 -20.528 32.929 1.00 0.00 TIP3 H +ATOM 26549 H2 TIP3 761 31.546 -21.871 32.290 1.00 0.00 TIP3 H +ATOM 26550 OH2 TIP3 762 18.834 -22.655 30.588 1.00 0.00 TIP3 O +ATOM 26551 H1 TIP3 762 18.705 -23.185 31.396 1.00 0.00 TIP3 H +ATOM 26552 H2 TIP3 762 19.627 -23.059 30.179 1.00 0.00 TIP3 H +ATOM 26553 OH2 TIP3 763 20.897 -23.949 29.245 1.00 0.00 TIP3 O +ATOM 26554 H1 TIP3 763 20.742 -24.885 29.460 1.00 0.00 TIP3 H +ATOM 26555 H2 TIP3 763 21.761 -23.799 29.688 1.00 0.00 TIP3 H +ATOM 26556 OH2 TIP3 764 23.468 -23.500 30.148 1.00 0.00 TIP3 O +ATOM 26557 H1 TIP3 764 23.651 -24.423 29.899 1.00 0.00 TIP3 H +ATOM 26558 H2 TIP3 764 23.535 -23.546 31.111 1.00 0.00 TIP3 H +ATOM 26559 OH2 TIP3 765 26.873 -37.762 29.230 1.00 0.00 TIP3 O +ATOM 26560 H1 TIP3 765 26.251 -38.435 29.562 1.00 0.00 TIP3 H +ATOM 26561 H2 TIP3 765 27.501 -38.318 28.747 1.00 0.00 TIP3 H +ATOM 26562 OH2 TIP3 766 32.037 -39.094 29.595 1.00 0.00 TIP3 O +ATOM 26563 H1 TIP3 766 32.700 -39.069 28.861 1.00 0.00 TIP3 H +ATOM 26564 H2 TIP3 766 31.214 -39.397 29.159 1.00 0.00 TIP3 H +ATOM 26565 OH2 TIP3 767 33.765 -38.513 27.569 1.00 0.00 TIP3 O +ATOM 26566 H1 TIP3 767 34.430 -39.121 27.168 1.00 0.00 TIP3 H +ATOM 26567 H2 TIP3 767 34.294 -37.697 27.712 1.00 0.00 TIP3 H +ATOM 26568 OH2 TIP3 768 19.276 -39.353 27.305 1.00 0.00 TIP3 O +ATOM 26569 H1 TIP3 768 18.442 -39.671 26.935 1.00 0.00 TIP3 H +ATOM 26570 H2 TIP3 768 19.868 -40.128 27.197 1.00 0.00 TIP3 H +ATOM 26571 OH2 TIP3 769 18.337 -38.413 22.629 1.00 0.00 TIP3 O +ATOM 26572 H1 TIP3 769 18.492 -38.633 21.705 1.00 0.00 TIP3 H +ATOM 26573 H2 TIP3 769 17.425 -38.698 22.792 1.00 0.00 TIP3 H +ATOM 26574 OH2 TIP3 770 23.954 -38.538 27.352 1.00 0.00 TIP3 O +ATOM 26575 H1 TIP3 770 24.664 -38.807 26.739 1.00 0.00 TIP3 H +ATOM 26576 H2 TIP3 770 23.769 -39.441 27.616 1.00 0.00 TIP3 H +ATOM 26577 OH2 TIP3 771 29.402 -39.168 28.633 1.00 0.00 TIP3 O +ATOM 26578 H1 TIP3 771 29.345 -39.073 27.672 1.00 0.00 TIP3 H +ATOM 26579 H2 TIP3 771 29.222 -40.118 28.738 1.00 0.00 TIP3 H +ATOM 26580 OH2 TIP3 772 30.727 -39.182 24.207 1.00 0.00 TIP3 O +ATOM 26581 H1 TIP3 772 29.950 -38.618 24.069 1.00 0.00 TIP3 H +ATOM 26582 H2 TIP3 772 30.383 -40.083 24.328 1.00 0.00 TIP3 H +ATOM 26583 OH2 TIP3 773 17.972 -23.502 23.876 1.00 0.00 TIP3 O +ATOM 26584 H1 TIP3 773 17.321 -23.461 23.153 1.00 0.00 TIP3 H +ATOM 26585 H2 TIP3 773 18.033 -22.547 24.022 1.00 0.00 TIP3 H +ATOM 26586 OH2 TIP3 774 24.838 -37.209 23.755 1.00 0.00 TIP3 O +ATOM 26587 H1 TIP3 774 25.117 -37.846 24.437 1.00 0.00 TIP3 H +ATOM 26588 H2 TIP3 774 25.002 -36.387 24.257 1.00 0.00 TIP3 H +ATOM 26589 OH2 TIP3 775 26.969 -22.413 22.205 1.00 0.00 TIP3 O +ATOM 26590 H1 TIP3 775 27.736 -21.878 21.985 1.00 0.00 TIP3 H +ATOM 26591 H2 TIP3 775 26.572 -22.625 21.361 1.00 0.00 TIP3 H +ATOM 26592 OH2 TIP3 776 33.533 -22.642 24.891 1.00 0.00 TIP3 O +ATOM 26593 H1 TIP3 776 33.360 -23.484 24.396 1.00 0.00 TIP3 H +ATOM 26594 H2 TIP3 776 33.429 -22.000 24.161 1.00 0.00 TIP3 H +ATOM 26595 OH2 TIP3 777 18.748 -38.904 36.145 1.00 0.00 TIP3 O +ATOM 26596 H1 TIP3 777 18.640 -39.558 36.871 1.00 0.00 TIP3 H +ATOM 26597 H2 TIP3 777 19.688 -38.686 36.356 1.00 0.00 TIP3 H +ATOM 26598 OH2 TIP3 778 21.647 -40.318 38.282 1.00 0.00 TIP3 O +ATOM 26599 H1 TIP3 778 21.922 -39.494 37.826 1.00 0.00 TIP3 H +ATOM 26600 H2 TIP3 778 20.703 -40.085 38.363 1.00 0.00 TIP3 H +ATOM 26601 OH2 TIP3 779 19.814 -22.420 20.840 1.00 0.00 TIP3 O +ATOM 26602 H1 TIP3 779 19.493 -22.267 21.730 1.00 0.00 TIP3 H +ATOM 26603 H2 TIP3 779 20.523 -23.058 20.941 1.00 0.00 TIP3 H +ATOM 26604 OH2 TIP3 780 29.684 40.581 38.425 1.00 0.00 TIP3 O +ATOM 26605 H1 TIP3 780 29.576 39.827 39.030 1.00 0.00 TIP3 H +ATOM 26606 H2 TIP3 780 30.490 40.309 37.952 1.00 0.00 TIP3 H +ATOM 26607 OH2 TIP3 781 32.955 -23.749 36.854 1.00 0.00 TIP3 O +ATOM 26608 H1 TIP3 781 32.103 -24.159 36.550 1.00 0.00 TIP3 H +ATOM 26609 H2 TIP3 781 32.634 -22.908 37.210 1.00 0.00 TIP3 H +ATOM 26610 OH2 TIP3 782 38.458 -31.123 31.968 1.00 0.00 TIP3 O +ATOM 26611 H1 TIP3 782 38.528 -31.827 32.655 1.00 0.00 TIP3 H +ATOM 26612 H2 TIP3 782 39.230 -30.598 32.213 1.00 0.00 TIP3 H +ATOM 26613 OH2 TIP3 783 39.118 -27.080 30.825 1.00 0.00 TIP3 O +ATOM 26614 H1 TIP3 783 38.938 -27.768 30.157 1.00 0.00 TIP3 H +ATOM 26615 H2 TIP3 783 40.005 -26.808 30.543 1.00 0.00 TIP3 H +ATOM 26616 OH2 TIP3 784 35.869 -33.261 26.079 1.00 0.00 TIP3 O +ATOM 26617 H1 TIP3 784 35.684 -32.312 25.867 1.00 0.00 TIP3 H +ATOM 26618 H2 TIP3 784 35.376 -33.681 25.366 1.00 0.00 TIP3 H +ATOM 26619 OH2 TIP3 785 36.708 -30.886 28.180 1.00 0.00 TIP3 O +ATOM 26620 H1 TIP3 785 36.960 -31.736 28.591 1.00 0.00 TIP3 H +ATOM 26621 H2 TIP3 785 37.291 -30.736 27.418 1.00 0.00 TIP3 H +ATOM 26622 OH2 TIP3 786 37.439 -33.391 29.222 1.00 0.00 TIP3 O +ATOM 26623 H1 TIP3 786 37.941 -34.038 29.765 1.00 0.00 TIP3 H +ATOM 26624 H2 TIP3 786 37.301 -33.918 28.406 1.00 0.00 TIP3 H +ATOM 26625 OH2 TIP3 787 39.594 -36.739 32.577 1.00 0.00 TIP3 O +ATOM 26626 H1 TIP3 787 39.353 -36.436 31.668 1.00 0.00 TIP3 H +ATOM 26627 H2 TIP3 787 38.805 -36.448 33.073 1.00 0.00 TIP3 H +ATOM 26628 OH2 TIP3 788 39.045 -35.441 30.410 1.00 0.00 TIP3 O +ATOM 26629 H1 TIP3 788 39.500 -34.716 30.914 1.00 0.00 TIP3 H +ATOM 26630 H2 TIP3 788 39.705 -35.629 29.705 1.00 0.00 TIP3 H +ATOM 26631 OH2 TIP3 789 36.767 -27.639 24.372 1.00 0.00 TIP3 O +ATOM 26632 H1 TIP3 789 36.457 -27.342 23.515 1.00 0.00 TIP3 H +ATOM 26633 H2 TIP3 789 36.736 -26.841 24.926 1.00 0.00 TIP3 H +ATOM 26634 OH2 TIP3 790 38.872 -30.656 34.774 1.00 0.00 TIP3 O +ATOM 26635 H1 TIP3 790 39.058 -30.029 35.496 1.00 0.00 TIP3 H +ATOM 26636 H2 TIP3 790 37.926 -30.522 34.630 1.00 0.00 TIP3 H +ATOM 26637 OH2 TIP3 791 39.893 -30.907 24.885 1.00 0.00 TIP3 O +ATOM 26638 H1 TIP3 791 39.640 -30.076 24.422 1.00 0.00 TIP3 H +ATOM 26639 H2 TIP3 791 39.100 -31.409 24.600 1.00 0.00 TIP3 H +ATOM 26640 OH2 TIP3 792 35.986 -28.491 33.860 1.00 0.00 TIP3 O +ATOM 26641 H1 TIP3 792 35.561 -28.574 32.990 1.00 0.00 TIP3 H +ATOM 26642 H2 TIP3 792 36.127 -29.438 34.058 1.00 0.00 TIP3 H +ATOM 26643 OH2 TIP3 793 35.827 -25.755 30.593 1.00 0.00 TIP3 O +ATOM 26644 H1 TIP3 793 36.777 -25.907 30.617 1.00 0.00 TIP3 H +ATOM 26645 H2 TIP3 793 35.724 -24.951 31.117 1.00 0.00 TIP3 H +ATOM 26646 OH2 TIP3 794 38.765 -23.071 26.856 1.00 0.00 TIP3 O +ATOM 26647 H1 TIP3 794 39.030 -23.466 27.714 1.00 0.00 TIP3 H +ATOM 26648 H2 TIP3 794 37.976 -23.594 26.665 1.00 0.00 TIP3 H +ATOM 26649 OH2 TIP3 795 38.343 -27.138 34.839 1.00 0.00 TIP3 O +ATOM 26650 H1 TIP3 795 38.517 -27.568 35.710 1.00 0.00 TIP3 H +ATOM 26651 H2 TIP3 795 37.513 -27.570 34.547 1.00 0.00 TIP3 H +ATOM 26652 OH2 TIP3 796 38.707 -33.484 33.702 1.00 0.00 TIP3 O +ATOM 26653 H1 TIP3 796 38.748 -33.054 34.564 1.00 0.00 TIP3 H +ATOM 26654 H2 TIP3 796 38.246 -34.311 33.862 1.00 0.00 TIP3 H +ATOM 26655 OH2 TIP3 797 35.424 -36.291 27.599 1.00 0.00 TIP3 O +ATOM 26656 H1 TIP3 797 36.030 -36.505 28.336 1.00 0.00 TIP3 H +ATOM 26657 H2 TIP3 797 35.788 -36.810 26.853 1.00 0.00 TIP3 H +ATOM 26658 OH2 TIP3 798 36.608 -35.562 23.019 1.00 0.00 TIP3 O +ATOM 26659 H1 TIP3 798 37.060 -34.896 22.517 1.00 0.00 TIP3 H +ATOM 26660 H2 TIP3 798 35.892 -35.007 23.396 1.00 0.00 TIP3 H +ATOM 26661 OH2 TIP3 799 38.234 -34.620 26.691 1.00 0.00 TIP3 O +ATOM 26662 H1 TIP3 799 37.403 -34.538 26.195 1.00 0.00 TIP3 H +ATOM 26663 H2 TIP3 799 38.587 -35.496 26.419 1.00 0.00 TIP3 H +ATOM 26664 OH2 TIP3 800 38.824 -28.610 36.970 1.00 0.00 TIP3 O +ATOM 26665 H1 TIP3 800 39.474 -28.531 37.686 1.00 0.00 TIP3 H +ATOM 26666 H2 TIP3 800 38.021 -28.566 37.534 1.00 0.00 TIP3 H +ATOM 26667 OH2 TIP3 801 -40.702 -37.305 26.242 1.00 0.00 TIP3 O +ATOM 26668 H1 TIP3 801 -40.832 -38.269 26.312 1.00 0.00 TIP3 H +ATOM 26669 H2 TIP3 801 -39.766 -37.255 25.920 1.00 0.00 TIP3 H +ATOM 26670 OH2 TIP3 802 39.061 -29.468 29.407 1.00 0.00 TIP3 O +ATOM 26671 H1 TIP3 802 39.899 -29.363 28.940 1.00 0.00 TIP3 H +ATOM 26672 H2 TIP3 802 39.254 -30.095 30.141 1.00 0.00 TIP3 H +ATOM 26673 OH2 TIP3 803 36.177 -30.961 34.923 1.00 0.00 TIP3 O +ATOM 26674 H1 TIP3 803 36.388 -31.432 35.751 1.00 0.00 TIP3 H +ATOM 26675 H2 TIP3 803 35.562 -31.568 34.469 1.00 0.00 TIP3 H +ATOM 26676 OH2 TIP3 804 37.778 -36.272 34.474 1.00 0.00 TIP3 O +ATOM 26677 H1 TIP3 804 36.909 -35.848 34.331 1.00 0.00 TIP3 H +ATOM 26678 H2 TIP3 804 37.515 -37.062 34.976 1.00 0.00 TIP3 H +ATOM 26679 OH2 TIP3 805 37.638 -24.413 32.855 1.00 0.00 TIP3 O +ATOM 26680 H1 TIP3 805 37.637 -25.378 32.928 1.00 0.00 TIP3 H +ATOM 26681 H2 TIP3 805 37.602 -24.125 33.784 1.00 0.00 TIP3 H +ATOM 26682 OH2 TIP3 806 38.973 -29.049 23.146 1.00 0.00 TIP3 O +ATOM 26683 H1 TIP3 806 38.092 -28.968 23.588 1.00 0.00 TIP3 H +ATOM 26684 H2 TIP3 806 39.119 -28.129 22.966 1.00 0.00 TIP3 H +ATOM 26685 OH2 TIP3 807 39.169 -26.017 22.182 1.00 0.00 TIP3 O +ATOM 26686 H1 TIP3 807 39.948 -25.552 22.451 1.00 0.00 TIP3 H +ATOM 26687 H2 TIP3 807 39.434 -26.506 21.395 1.00 0.00 TIP3 H +ATOM 26688 OH2 TIP3 808 38.382 -38.927 29.951 1.00 0.00 TIP3 O +ATOM 26689 H1 TIP3 808 38.432 -38.886 28.954 1.00 0.00 TIP3 H +ATOM 26690 H2 TIP3 808 38.133 -39.843 29.933 1.00 0.00 TIP3 H +ATOM 26691 OH2 TIP3 809 37.299 -25.200 25.950 1.00 0.00 TIP3 O +ATOM 26692 H1 TIP3 809 36.476 -24.696 25.924 1.00 0.00 TIP3 H +ATOM 26693 H2 TIP3 809 37.806 -24.739 25.261 1.00 0.00 TIP3 H +ATOM 26694 OH2 TIP3 810 36.899 -23.155 36.436 1.00 0.00 TIP3 O +ATOM 26695 H1 TIP3 810 37.266 -22.771 37.271 1.00 0.00 TIP3 H +ATOM 26696 H2 TIP3 810 36.071 -23.497 36.830 1.00 0.00 TIP3 H +ATOM 26697 OH2 TIP3 811 36.479 -28.759 38.308 1.00 0.00 TIP3 O +ATOM 26698 H1 TIP3 811 36.680 -29.648 37.968 1.00 0.00 TIP3 H +ATOM 26699 H2 TIP3 811 35.786 -28.447 37.696 1.00 0.00 TIP3 H +ATOM 26700 OH2 TIP3 812 37.506 -31.451 37.681 1.00 0.00 TIP3 O +ATOM 26701 H1 TIP3 812 37.828 -32.351 37.550 1.00 0.00 TIP3 H +ATOM 26702 H2 TIP3 812 37.236 -31.454 38.618 1.00 0.00 TIP3 H +ATOM 26703 OH2 TIP3 813 38.265 -35.993 37.810 1.00 0.00 TIP3 O +ATOM 26704 H1 TIP3 813 38.442 -36.732 37.221 1.00 0.00 TIP3 H +ATOM 26705 H2 TIP3 813 38.235 -36.400 38.706 1.00 0.00 TIP3 H +ATOM 26706 OH2 TIP3 814 35.291 -21.463 26.450 1.00 0.00 TIP3 O +ATOM 26707 H1 TIP3 814 34.627 -22.046 25.990 1.00 0.00 TIP3 H +ATOM 26708 H2 TIP3 814 35.649 -22.115 27.106 1.00 0.00 TIP3 H +ATOM 26709 OH2 TIP3 815 36.140 -23.280 28.301 1.00 0.00 TIP3 O +ATOM 26710 H1 TIP3 815 35.836 -24.186 28.483 1.00 0.00 TIP3 H +ATOM 26711 H2 TIP3 815 36.446 -23.032 29.197 1.00 0.00 TIP3 H +ATOM 26712 OH2 TIP3 816 36.216 -30.275 30.801 1.00 0.00 TIP3 O +ATOM 26713 H1 TIP3 816 36.395 -30.362 29.841 1.00 0.00 TIP3 H +ATOM 26714 H2 TIP3 816 37.104 -30.456 31.182 1.00 0.00 TIP3 H +ATOM 26715 OH2 TIP3 817 35.831 -35.042 36.921 1.00 0.00 TIP3 O +ATOM 26716 H1 TIP3 817 36.734 -35.286 37.207 1.00 0.00 TIP3 H +ATOM 26717 H2 TIP3 817 35.321 -35.810 37.233 1.00 0.00 TIP3 H +ATOM 26718 OH2 TIP3 818 36.889 -36.700 29.853 1.00 0.00 TIP3 O +ATOM 26719 H1 TIP3 818 37.388 -37.532 30.008 1.00 0.00 TIP3 H +ATOM 26720 H2 TIP3 818 37.589 -36.075 30.120 1.00 0.00 TIP3 H +ATOM 26721 OH2 TIP3 819 35.306 -33.676 30.830 1.00 0.00 TIP3 O +ATOM 26722 H1 TIP3 819 35.888 -33.949 30.106 1.00 0.00 TIP3 H +ATOM 26723 H2 TIP3 819 35.771 -32.887 31.140 1.00 0.00 TIP3 H +ATOM 26724 OH2 TIP3 820 35.659 -37.156 25.012 1.00 0.00 TIP3 O +ATOM 26725 H1 TIP3 820 34.727 -37.266 24.790 1.00 0.00 TIP3 H +ATOM 26726 H2 TIP3 820 36.102 -36.924 24.181 1.00 0.00 TIP3 H +ATOM 26727 OH2 TIP3 821 35.881 -38.291 33.179 1.00 0.00 TIP3 O +ATOM 26728 H1 TIP3 821 35.306 -38.737 33.800 1.00 0.00 TIP3 H +ATOM 26729 H2 TIP3 821 35.238 -37.943 32.524 1.00 0.00 TIP3 H +ATOM 26730 OH2 TIP3 822 37.827 -25.764 37.406 1.00 0.00 TIP3 O +ATOM 26731 H1 TIP3 822 37.152 -25.262 36.914 1.00 0.00 TIP3 H +ATOM 26732 H2 TIP3 822 37.575 -25.569 38.313 1.00 0.00 TIP3 H +ATOM 26733 OH2 TIP3 823 38.183 -21.314 33.689 1.00 0.00 TIP3 O +ATOM 26734 H1 TIP3 823 37.412 -20.882 33.284 1.00 0.00 TIP3 H +ATOM 26735 H2 TIP3 823 37.822 -21.580 34.549 1.00 0.00 TIP3 H +ATOM 26736 OH2 TIP3 824 37.507 -22.542 30.645 1.00 0.00 TIP3 O +ATOM 26737 H1 TIP3 824 37.422 -23.066 31.470 1.00 0.00 TIP3 H +ATOM 26738 H2 TIP3 824 38.254 -23.025 30.232 1.00 0.00 TIP3 H +ATOM 26739 OH2 TIP3 825 39.283 -24.043 29.474 1.00 0.00 TIP3 O +ATOM 26740 H1 TIP3 825 39.335 -25.007 29.545 1.00 0.00 TIP3 H +ATOM 26741 H2 TIP3 825 40.196 -23.853 29.753 1.00 0.00 TIP3 H +ATOM 26742 OH2 TIP3 826 37.996 -39.148 27.322 1.00 0.00 TIP3 O +ATOM 26743 H1 TIP3 826 37.365 -39.430 26.624 1.00 0.00 TIP3 H +ATOM 26744 H2 TIP3 826 38.611 -39.909 27.269 1.00 0.00 TIP3 H +ATOM 26745 OH2 TIP3 827 37.210 -38.267 22.897 1.00 0.00 TIP3 O +ATOM 26746 H1 TIP3 827 37.375 -38.817 22.133 1.00 0.00 TIP3 H +ATOM 26747 H2 TIP3 827 36.483 -38.718 23.375 1.00 0.00 TIP3 H +ATOM 26748 OH2 TIP3 828 36.806 -23.507 23.857 1.00 0.00 TIP3 O +ATOM 26749 H1 TIP3 828 36.189 -23.565 23.105 1.00 0.00 TIP3 H +ATOM 26750 H2 TIP3 828 36.882 -22.552 23.902 1.00 0.00 TIP3 H +ATOM 26751 OH2 TIP3 829 38.060 -38.475 36.519 1.00 0.00 TIP3 O +ATOM 26752 H1 TIP3 829 37.596 -39.270 36.877 1.00 0.00 TIP3 H +ATOM 26753 H2 TIP3 829 38.870 -38.687 36.991 1.00 0.00 TIP3 H +ATOM 26754 OH2 TIP3 830 38.615 -22.508 20.816 1.00 0.00 TIP3 O +ATOM 26755 H1 TIP3 830 38.354 -22.185 21.687 1.00 0.00 TIP3 H +ATOM 26756 H2 TIP3 830 39.363 -23.077 20.942 1.00 0.00 TIP3 H +ATOM 26757 OH2 TIP3 831 -28.050 -11.169 26.966 1.00 0.00 TIP3 O +ATOM 26758 H1 TIP3 831 -28.050 -10.190 26.889 1.00 0.00 TIP3 H +ATOM 26759 H2 TIP3 831 -28.604 -11.475 26.225 1.00 0.00 TIP3 H +ATOM 26760 OH2 TIP3 832 -29.362 -11.891 30.449 1.00 0.00 TIP3 O +ATOM 26761 H1 TIP3 832 -29.324 -12.499 31.234 1.00 0.00 TIP3 H +ATOM 26762 H2 TIP3 832 -29.722 -12.526 29.811 1.00 0.00 TIP3 H +ATOM 26763 OH2 TIP3 833 -36.892 -12.309 31.948 1.00 0.00 TIP3 O +ATOM 26764 H1 TIP3 833 -36.905 -12.941 32.691 1.00 0.00 TIP3 H +ATOM 26765 H2 TIP3 833 -36.221 -11.691 32.273 1.00 0.00 TIP3 H +ATOM 26766 OH2 TIP3 834 -25.611 -9.046 28.735 1.00 0.00 TIP3 O +ATOM 26767 H1 TIP3 834 -26.116 -9.692 29.230 1.00 0.00 TIP3 H +ATOM 26768 H2 TIP3 834 -25.635 -8.297 29.361 1.00 0.00 TIP3 H +ATOM 26769 OH2 TIP3 835 -36.078 -7.823 30.514 1.00 0.00 TIP3 O +ATOM 26770 H1 TIP3 835 -36.356 -8.699 30.182 1.00 0.00 TIP3 H +ATOM 26771 H2 TIP3 835 -35.116 -7.984 30.530 1.00 0.00 TIP3 H +ATOM 26772 OH2 TIP3 836 -39.317 -14.337 25.929 1.00 0.00 TIP3 O +ATOM 26773 H1 TIP3 836 -39.640 -13.405 25.937 1.00 0.00 TIP3 H +ATOM 26774 H2 TIP3 836 -40.030 -14.789 25.490 1.00 0.00 TIP3 H +ATOM 26775 OH2 TIP3 837 -38.706 -12.056 28.237 1.00 0.00 TIP3 O +ATOM 26776 H1 TIP3 837 -38.407 -12.923 28.571 1.00 0.00 TIP3 H +ATOM 26777 H2 TIP3 837 -38.105 -11.880 27.501 1.00 0.00 TIP3 H +ATOM 26778 OH2 TIP3 838 -28.533 -3.824 29.002 1.00 0.00 TIP3 O +ATOM 26779 H1 TIP3 838 -27.893 -4.510 28.697 1.00 0.00 TIP3 H +ATOM 26780 H2 TIP3 838 -28.786 -4.210 29.844 1.00 0.00 TIP3 H +ATOM 26781 OH2 TIP3 839 -30.947 -9.528 30.899 1.00 0.00 TIP3 O +ATOM 26782 H1 TIP3 839 -30.585 -10.264 30.388 1.00 0.00 TIP3 H +ATOM 26783 H2 TIP3 839 -30.195 -9.374 31.507 1.00 0.00 TIP3 H +ATOM 26784 OH2 TIP3 840 -22.388 -17.904 31.624 1.00 0.00 TIP3 O +ATOM 26785 H1 TIP3 840 -22.204 -17.341 32.405 1.00 0.00 TIP3 H +ATOM 26786 H2 TIP3 840 -21.789 -17.494 30.987 1.00 0.00 TIP3 H +ATOM 26787 OH2 TIP3 841 -27.620 -15.162 31.273 1.00 0.00 TIP3 O +ATOM 26788 H1 TIP3 841 -27.625 -16.127 31.260 1.00 0.00 TIP3 H +ATOM 26789 H2 TIP3 841 -27.890 -14.968 30.363 1.00 0.00 TIP3 H +ATOM 26790 OH2 TIP3 842 -34.791 -16.984 28.437 1.00 0.00 TIP3 O +ATOM 26791 H1 TIP3 842 -34.523 -16.184 27.946 1.00 0.00 TIP3 H +ATOM 26792 H2 TIP3 842 -35.051 -17.579 27.705 1.00 0.00 TIP3 H +ATOM 26793 OH2 TIP3 843 -26.878 -17.008 26.760 1.00 0.00 TIP3 O +ATOM 26794 H1 TIP3 843 -26.312 -17.223 27.531 1.00 0.00 TIP3 H +ATOM 26795 H2 TIP3 843 -26.385 -16.285 26.348 1.00 0.00 TIP3 H +ATOM 26796 OH2 TIP3 844 -37.995 -14.590 29.168 1.00 0.00 TIP3 O +ATOM 26797 H1 TIP3 844 -37.399 -15.171 29.663 1.00 0.00 TIP3 H +ATOM 26798 H2 TIP3 844 -37.847 -14.906 28.261 1.00 0.00 TIP3 H +ATOM 26799 OH2 TIP3 845 -32.918 -12.998 28.543 1.00 0.00 TIP3 O +ATOM 26800 H1 TIP3 845 -32.247 -13.632 28.866 1.00 0.00 TIP3 H +ATOM 26801 H2 TIP3 845 -33.425 -13.650 28.008 1.00 0.00 TIP3 H +ATOM 26802 OH2 TIP3 846 -21.905 -16.495 33.894 1.00 0.00 TIP3 O +ATOM 26803 H1 TIP3 846 -22.529 -15.747 33.804 1.00 0.00 TIP3 H +ATOM 26804 H2 TIP3 846 -21.905 -16.652 34.848 1.00 0.00 TIP3 H +ATOM 26805 OH2 TIP3 847 -35.836 -18.147 32.554 1.00 0.00 TIP3 O +ATOM 26806 H1 TIP3 847 -36.010 -17.552 31.779 1.00 0.00 TIP3 H +ATOM 26807 H2 TIP3 847 -36.494 -17.771 33.189 1.00 0.00 TIP3 H +ATOM 26808 OH2 TIP3 848 -28.629 -8.665 26.060 1.00 0.00 TIP3 O +ATOM 26809 H1 TIP3 848 -28.726 -8.802 25.094 1.00 0.00 TIP3 H +ATOM 26810 H2 TIP3 848 -28.795 -7.693 26.126 1.00 0.00 TIP3 H +ATOM 26811 OH2 TIP3 849 -33.327 -10.440 32.667 1.00 0.00 TIP3 O +ATOM 26812 H1 TIP3 849 -33.995 -9.798 32.989 1.00 0.00 TIP3 H +ATOM 26813 H2 TIP3 849 -32.565 -9.860 32.510 1.00 0.00 TIP3 H +ATOM 26814 OH2 TIP3 850 -25.142 -17.548 28.873 1.00 0.00 TIP3 O +ATOM 26815 H1 TIP3 850 -25.332 -18.342 29.378 1.00 0.00 TIP3 H +ATOM 26816 H2 TIP3 850 -24.446 -17.135 29.404 1.00 0.00 TIP3 H +ATOM 26817 OH2 TIP3 851 -36.133 -16.301 30.612 1.00 0.00 TIP3 O +ATOM 26818 H1 TIP3 851 -35.588 -15.535 30.890 1.00 0.00 TIP3 H +ATOM 26819 H2 TIP3 851 -35.650 -16.605 29.799 1.00 0.00 TIP3 H +ATOM 26820 OH2 TIP3 852 -34.779 -8.420 33.538 1.00 0.00 TIP3 O +ATOM 26821 H1 TIP3 852 -34.863 -7.501 33.222 1.00 0.00 TIP3 H +ATOM 26822 H2 TIP3 852 -35.639 -8.545 34.001 1.00 0.00 TIP3 H +ATOM 26823 OH2 TIP3 853 -38.626 -8.785 24.288 1.00 0.00 TIP3 O +ATOM 26824 H1 TIP3 853 -39.075 -8.482 23.491 1.00 0.00 TIP3 H +ATOM 26825 H2 TIP3 853 -38.649 -8.016 24.893 1.00 0.00 TIP3 H +ATOM 26826 OH2 TIP3 854 -25.141 -7.176 31.067 1.00 0.00 TIP3 O +ATOM 26827 H1 TIP3 854 -26.100 -7.017 31.216 1.00 0.00 TIP3 H +ATOM 26828 H2 TIP3 854 -24.864 -6.254 30.895 1.00 0.00 TIP3 H +ATOM 26829 OH2 TIP3 855 -24.800 -18.871 32.500 1.00 0.00 TIP3 O +ATOM 26830 H1 TIP3 855 -25.524 -18.243 32.361 1.00 0.00 TIP3 H +ATOM 26831 H2 TIP3 855 -24.071 -18.467 31.985 1.00 0.00 TIP3 H +ATOM 26832 OH2 TIP3 856 -31.834 -20.750 29.944 1.00 0.00 TIP3 O +ATOM 26833 H1 TIP3 856 -31.962 -21.709 29.862 1.00 0.00 TIP3 H +ATOM 26834 H2 TIP3 856 -32.709 -20.442 30.229 1.00 0.00 TIP3 H +ATOM 26835 OH2 TIP3 857 -26.811 -5.345 27.715 1.00 0.00 TIP3 O +ATOM 26836 H1 TIP3 857 -26.455 -6.095 27.198 1.00 0.00 TIP3 H +ATOM 26837 H2 TIP3 857 -26.361 -4.572 27.323 1.00 0.00 TIP3 H +ATOM 26838 OH2 TIP3 858 -25.587 -7.477 26.207 1.00 0.00 TIP3 O +ATOM 26839 H1 TIP3 858 -25.913 -8.146 25.581 1.00 0.00 TIP3 H +ATOM 26840 H2 TIP3 858 -25.658 -7.962 27.050 1.00 0.00 TIP3 H +ATOM 26841 OH2 TIP3 859 -23.880 -8.779 34.669 1.00 0.00 TIP3 O +ATOM 26842 H1 TIP3 859 -23.907 -9.435 33.953 1.00 0.00 TIP3 H +ATOM 26843 H2 TIP3 859 -23.815 -7.936 34.184 1.00 0.00 TIP3 H +ATOM 26844 OH2 TIP3 860 -29.473 -11.779 24.621 1.00 0.00 TIP3 O +ATOM 26845 H1 TIP3 860 -30.190 -11.339 24.106 1.00 0.00 TIP3 H +ATOM 26846 H2 TIP3 860 -28.822 -11.927 23.894 1.00 0.00 TIP3 H +ATOM 26847 OH2 TIP3 861 -22.151 -12.513 32.787 1.00 0.00 TIP3 O +ATOM 26848 H1 TIP3 861 -22.788 -11.766 32.728 1.00 0.00 TIP3 H +ATOM 26849 H2 TIP3 861 -21.600 -12.333 32.006 1.00 0.00 TIP3 H +ATOM 26850 OH2 TIP3 862 -25.974 -11.733 25.421 1.00 0.00 TIP3 O +ATOM 26851 H1 TIP3 862 -26.751 -11.516 25.978 1.00 0.00 TIP3 H +ATOM 26852 H2 TIP3 862 -25.562 -12.439 25.949 1.00 0.00 TIP3 H +ATOM 26853 OH2 TIP3 863 -26.002 -13.546 34.512 1.00 0.00 TIP3 O +ATOM 26854 H1 TIP3 863 -26.301 -12.796 35.074 1.00 0.00 TIP3 H +ATOM 26855 H2 TIP3 863 -26.740 -13.369 33.885 1.00 0.00 TIP3 H +ATOM 26856 OH2 TIP3 864 -34.459 -11.098 27.317 1.00 0.00 TIP3 O +ATOM 26857 H1 TIP3 864 -34.839 -11.510 26.503 1.00 0.00 TIP3 H +ATOM 26858 H2 TIP3 864 -33.900 -11.815 27.674 1.00 0.00 TIP3 H +ATOM 26859 OH2 TIP3 865 -33.152 -7.748 29.993 1.00 0.00 TIP3 O +ATOM 26860 H1 TIP3 865 -33.140 -8.213 29.148 1.00 0.00 TIP3 H +ATOM 26861 H2 TIP3 865 -32.368 -8.090 30.452 1.00 0.00 TIP3 H +ATOM 26862 OH2 TIP3 866 -34.170 -12.368 31.021 1.00 0.00 TIP3 O +ATOM 26863 H1 TIP3 866 -33.633 -12.294 30.216 1.00 0.00 TIP3 H +ATOM 26864 H2 TIP3 866 -33.758 -11.690 31.617 1.00 0.00 TIP3 H +ATOM 26865 OH2 TIP3 867 -27.708 -6.729 31.706 1.00 0.00 TIP3 O +ATOM 26866 H1 TIP3 867 -28.015 -6.095 32.370 1.00 0.00 TIP3 H +ATOM 26867 H2 TIP3 867 -27.957 -7.593 32.117 1.00 0.00 TIP3 H +ATOM 26868 OH2 TIP3 868 -33.169 -7.895 35.743 1.00 0.00 TIP3 O +ATOM 26869 H1 TIP3 868 -33.682 -7.170 36.159 1.00 0.00 TIP3 H +ATOM 26870 H2 TIP3 868 -33.779 -8.138 35.004 1.00 0.00 TIP3 H +ATOM 26871 OH2 TIP3 869 -27.247 -12.502 23.129 1.00 0.00 TIP3 O +ATOM 26872 H1 TIP3 869 -26.644 -12.332 23.883 1.00 0.00 TIP3 H +ATOM 26873 H2 TIP3 869 -26.812 -12.056 22.366 1.00 0.00 TIP3 H +ATOM 26874 OH2 TIP3 870 -36.227 -11.729 34.766 1.00 0.00 TIP3 O +ATOM 26875 H1 TIP3 870 -36.195 -11.079 35.487 1.00 0.00 TIP3 H +ATOM 26876 H2 TIP3 870 -37.205 -11.779 34.657 1.00 0.00 TIP3 H +ATOM 26877 OH2 TIP3 871 -29.438 -5.860 26.495 1.00 0.00 TIP3 O +ATOM 26878 H1 TIP3 871 -29.099 -5.502 27.326 1.00 0.00 TIP3 H +ATOM 26879 H2 TIP3 871 -30.055 -5.167 26.208 1.00 0.00 TIP3 H +ATOM 26880 OH2 TIP3 872 -34.938 -5.993 36.417 1.00 0.00 TIP3 O +ATOM 26881 H1 TIP3 872 -35.035 -5.981 35.451 1.00 0.00 TIP3 H +ATOM 26882 H2 TIP3 872 -35.871 -6.015 36.718 1.00 0.00 TIP3 H +ATOM 26883 OH2 TIP3 873 -23.455 -20.745 23.116 1.00 0.00 TIP3 O +ATOM 26884 H1 TIP3 873 -24.433 -20.717 23.167 1.00 0.00 TIP3 H +ATOM 26885 H2 TIP3 873 -23.284 -20.008 22.499 1.00 0.00 TIP3 H +ATOM 26886 OH2 TIP3 874 -35.402 -12.058 24.852 1.00 0.00 TIP3 O +ATOM 26887 H1 TIP3 874 -35.821 -11.277 24.436 1.00 0.00 TIP3 H +ATOM 26888 H2 TIP3 874 -36.118 -12.705 24.798 1.00 0.00 TIP3 H +ATOM 26889 OH2 TIP3 875 -39.224 -9.609 33.762 1.00 0.00 TIP3 O +ATOM 26890 H1 TIP3 875 -39.876 -9.545 33.046 1.00 0.00 TIP3 H +ATOM 26891 H2 TIP3 875 -39.374 -10.522 34.037 1.00 0.00 TIP3 H +ATOM 26892 OH2 TIP3 876 -39.003 -6.589 30.445 1.00 0.00 TIP3 O +ATOM 26893 H1 TIP3 876 -38.263 -7.071 30.831 1.00 0.00 TIP3 H +ATOM 26894 H2 TIP3 876 -39.457 -6.228 31.231 1.00 0.00 TIP3 H +ATOM 26895 OH2 TIP3 877 -21.426 -6.208 36.312 1.00 0.00 TIP3 O +ATOM 26896 H1 TIP3 877 -21.545 -7.169 36.295 1.00 0.00 TIP3 H +ATOM 26897 H2 TIP3 877 -22.309 -5.949 36.669 1.00 0.00 TIP3 H +ATOM 26898 OH2 TIP3 878 -30.453 -6.696 35.351 1.00 0.00 TIP3 O +ATOM 26899 H1 TIP3 878 -30.482 -5.749 35.648 1.00 0.00 TIP3 H +ATOM 26900 H2 TIP3 878 -31.387 -6.982 35.286 1.00 0.00 TIP3 H +ATOM 26901 OH2 TIP3 879 -29.991 -2.926 24.973 1.00 0.00 TIP3 O +ATOM 26902 H1 TIP3 879 -30.118 -3.001 24.011 1.00 0.00 TIP3 H +ATOM 26903 H2 TIP3 879 -29.992 -1.968 25.155 1.00 0.00 TIP3 H +ATOM 26904 OH2 TIP3 880 -36.396 -4.030 26.790 1.00 0.00 TIP3 O +ATOM 26905 H1 TIP3 880 -36.255 -4.459 27.662 1.00 0.00 TIP3 H +ATOM 26906 H2 TIP3 880 -37.264 -4.404 26.571 1.00 0.00 TIP3 H +ATOM 26907 OH2 TIP3 881 -26.986 -3.721 21.973 1.00 0.00 TIP3 O +ATOM 26908 H1 TIP3 881 -26.540 -4.463 21.494 1.00 0.00 TIP3 H +ATOM 26909 H2 TIP3 881 -27.019 -4.054 22.885 1.00 0.00 TIP3 H +ATOM 26910 OH2 TIP3 882 -27.300 -3.793 24.746 1.00 0.00 TIP3 O +ATOM 26911 H1 TIP3 882 -28.276 -3.705 24.864 1.00 0.00 TIP3 H +ATOM 26912 H2 TIP3 882 -27.110 -4.534 25.334 1.00 0.00 TIP3 H +ATOM 26913 OH2 TIP3 883 -24.251 -14.798 36.715 1.00 0.00 TIP3 O +ATOM 26914 H1 TIP3 883 -24.967 -14.441 36.146 1.00 0.00 TIP3 H +ATOM 26915 H2 TIP3 883 -24.361 -15.753 36.512 1.00 0.00 TIP3 H +ATOM 26916 OH2 TIP3 884 -37.092 -8.276 34.839 1.00 0.00 TIP3 O +ATOM 26917 H1 TIP3 884 -36.967 -8.678 35.716 1.00 0.00 TIP3 H +ATOM 26918 H2 TIP3 884 -37.964 -8.660 34.560 1.00 0.00 TIP3 H +ATOM 26919 OH2 TIP3 885 -34.491 -19.878 30.836 1.00 0.00 TIP3 O +ATOM 26920 H1 TIP3 885 -35.291 -19.927 30.275 1.00 0.00 TIP3 H +ATOM 26921 H2 TIP3 885 -34.544 -18.970 31.161 1.00 0.00 TIP3 H +ATOM 26922 OH2 TIP3 886 -29.844 -20.206 34.072 1.00 0.00 TIP3 O +ATOM 26923 H1 TIP3 886 -29.397 -20.621 34.839 1.00 0.00 TIP3 H +ATOM 26924 H2 TIP3 886 -30.797 -20.332 34.267 1.00 0.00 TIP3 H +ATOM 26925 OH2 TIP3 887 -26.501 -16.287 34.999 1.00 0.00 TIP3 O +ATOM 26926 H1 TIP3 887 -27.131 -16.572 35.710 1.00 0.00 TIP3 H +ATOM 26927 H2 TIP3 887 -26.772 -15.390 34.746 1.00 0.00 TIP3 H +ATOM 26928 OH2 TIP3 888 -25.758 -11.626 20.866 1.00 0.00 TIP3 O +ATOM 26929 H1 TIP3 888 -25.880 -11.647 19.910 1.00 0.00 TIP3 H +ATOM 26930 H2 TIP3 888 -24.927 -11.129 20.931 1.00 0.00 TIP3 H +ATOM 26931 OH2 TIP3 889 -30.218 -17.577 21.497 1.00 0.00 TIP3 O +ATOM 26932 H1 TIP3 889 -30.497 -17.660 22.425 1.00 0.00 TIP3 H +ATOM 26933 H2 TIP3 889 -30.400 -18.451 21.145 1.00 0.00 TIP3 H +ATOM 26934 OH2 TIP3 890 -34.335 -14.877 32.049 1.00 0.00 TIP3 O +ATOM 26935 H1 TIP3 890 -35.088 -14.826 32.672 1.00 0.00 TIP3 H +ATOM 26936 H2 TIP3 890 -34.373 -13.987 31.626 1.00 0.00 TIP3 H +ATOM 26937 OH2 TIP3 891 -34.359 -14.730 26.842 1.00 0.00 TIP3 O +ATOM 26938 H1 TIP3 891 -35.298 -14.996 26.731 1.00 0.00 TIP3 H +ATOM 26939 H2 TIP3 891 -33.969 -15.090 26.017 1.00 0.00 TIP3 H +ATOM 26940 OH2 TIP3 892 -28.591 -14.154 25.420 1.00 0.00 TIP3 O +ATOM 26941 H1 TIP3 892 -29.178 -13.461 25.069 1.00 0.00 TIP3 H +ATOM 26942 H2 TIP3 892 -28.060 -14.452 24.669 1.00 0.00 TIP3 H +ATOM 26943 OH2 TIP3 893 -29.859 -14.040 37.094 1.00 0.00 TIP3 O +ATOM 26944 H1 TIP3 893 -30.309 -14.870 37.359 1.00 0.00 TIP3 H +ATOM 26945 H2 TIP3 893 -28.968 -14.115 37.481 1.00 0.00 TIP3 H +ATOM 26946 OH2 TIP3 894 -27.552 -14.712 28.442 1.00 0.00 TIP3 O +ATOM 26947 H1 TIP3 894 -28.147 -14.247 27.823 1.00 0.00 TIP3 H +ATOM 26948 H2 TIP3 894 -27.751 -15.601 28.112 1.00 0.00 TIP3 H +ATOM 26949 OH2 TIP3 895 -36.630 -14.771 33.674 1.00 0.00 TIP3 O +ATOM 26950 H1 TIP3 895 -36.689 -14.207 34.464 1.00 0.00 TIP3 H +ATOM 26951 H2 TIP3 895 -37.258 -15.477 33.869 1.00 0.00 TIP3 H +ATOM 26952 OH2 TIP3 896 -39.804 -16.972 28.008 1.00 0.00 TIP3 O +ATOM 26953 H1 TIP3 896 -39.196 -17.475 28.597 1.00 0.00 TIP3 H +ATOM 26954 H2 TIP3 896 -39.814 -17.572 27.234 1.00 0.00 TIP3 H +ATOM 26955 OH2 TIP3 897 -38.763 -16.579 23.080 1.00 0.00 TIP3 O +ATOM 26956 H1 TIP3 897 -38.266 -16.057 22.420 1.00 0.00 TIP3 H +ATOM 26957 H2 TIP3 897 -39.589 -16.108 23.177 1.00 0.00 TIP3 H +ATOM 26958 OH2 TIP3 898 -28.951 -13.435 32.698 1.00 0.00 TIP3 O +ATOM 26959 H1 TIP3 898 -28.279 -14.061 32.358 1.00 0.00 TIP3 H +ATOM 26960 H2 TIP3 898 -29.001 -13.581 33.659 1.00 0.00 TIP3 H +ATOM 26961 OH2 TIP3 899 -31.978 -17.694 27.939 1.00 0.00 TIP3 O +ATOM 26962 H1 TIP3 899 -32.789 -17.197 28.163 1.00 0.00 TIP3 H +ATOM 26963 H2 TIP3 899 -31.319 -17.291 28.524 1.00 0.00 TIP3 H +ATOM 26964 OH2 TIP3 900 -37.003 -15.657 26.758 1.00 0.00 TIP3 O +ATOM 26965 H1 TIP3 900 -37.867 -15.427 26.359 1.00 0.00 TIP3 H +ATOM 26966 H2 TIP3 900 -36.796 -16.498 26.317 1.00 0.00 TIP3 H +ATOM 26967 OH2 TIP3 901 -33.457 -15.566 24.315 1.00 0.00 TIP3 O +ATOM 26968 H1 TIP3 901 -32.480 -15.609 24.439 1.00 0.00 TIP3 H +ATOM 26969 H2 TIP3 901 -33.572 -14.876 23.660 1.00 0.00 TIP3 H +ATOM 26970 OH2 TIP3 902 -27.427 -17.987 31.086 1.00 0.00 TIP3 O +ATOM 26971 H1 TIP3 902 -28.117 -17.943 31.781 1.00 0.00 TIP3 H +ATOM 26972 H2 TIP3 902 -27.936 -18.234 30.294 1.00 0.00 TIP3 H +ATOM 26973 OH2 TIP3 903 -24.244 -2.329 37.396 1.00 0.00 TIP3 O +ATOM 26974 H1 TIP3 903 -23.938 -1.968 36.546 1.00 0.00 TIP3 H +ATOM 26975 H2 TIP3 903 -23.548 -1.999 37.993 1.00 0.00 TIP3 H +ATOM 26976 OH2 TIP3 904 -36.553 -9.875 37.019 1.00 0.00 TIP3 O +ATOM 26977 H1 TIP3 904 -35.810 -9.633 37.596 1.00 0.00 TIP3 H +ATOM 26978 H2 TIP3 904 -37.299 -9.796 37.635 1.00 0.00 TIP3 H +ATOM 26979 OH2 TIP3 905 -30.432 -14.359 30.354 1.00 0.00 TIP3 O +ATOM 26980 H1 TIP3 905 -30.128 -14.710 29.484 1.00 0.00 TIP3 H +ATOM 26981 H2 TIP3 905 -30.813 -15.151 30.733 1.00 0.00 TIP3 H +ATOM 26982 OH2 TIP3 906 -35.529 -18.292 26.141 1.00 0.00 TIP3 O +ATOM 26983 H1 TIP3 906 -35.863 -19.204 26.186 1.00 0.00 TIP3 H +ATOM 26984 H2 TIP3 906 -34.718 -18.413 25.636 1.00 0.00 TIP3 H +ATOM 26985 OH2 TIP3 907 -31.958 -16.203 32.310 1.00 0.00 TIP3 O +ATOM 26986 H1 TIP3 907 -32.692 -15.563 32.198 1.00 0.00 TIP3 H +ATOM 26987 H2 TIP3 907 -31.307 -15.690 32.827 1.00 0.00 TIP3 H +ATOM 26988 OH2 TIP3 908 -31.315 -10.002 23.919 1.00 0.00 TIP3 O +ATOM 26989 H1 TIP3 908 -32.133 -10.326 23.477 1.00 0.00 TIP3 H +ATOM 26990 H2 TIP3 908 -31.665 -9.602 24.733 1.00 0.00 TIP3 H +ATOM 26991 OH2 TIP3 909 -24.039 -10.739 32.631 1.00 0.00 TIP3 O +ATOM 26992 H1 TIP3 909 -23.594 -10.120 32.023 1.00 0.00 TIP3 H +ATOM 26993 H2 TIP3 909 -24.958 -10.686 32.285 1.00 0.00 TIP3 H +ATOM 26994 OH2 TIP3 910 -27.567 -17.063 22.054 1.00 0.00 TIP3 O +ATOM 26995 H1 TIP3 910 -28.497 -16.899 21.816 1.00 0.00 TIP3 H +ATOM 26996 H2 TIP3 910 -27.262 -16.226 22.461 1.00 0.00 TIP3 H +ATOM 26997 OH2 TIP3 911 -30.401 -9.432 35.060 1.00 0.00 TIP3 O +ATOM 26998 H1 TIP3 911 -30.040 -10.072 35.697 1.00 0.00 TIP3 H +ATOM 26999 H2 TIP3 911 -29.993 -8.584 35.255 1.00 0.00 TIP3 H +ATOM 27000 OH2 TIP3 912 -26.677 -15.167 23.633 1.00 0.00 TIP3 O +ATOM 27001 H1 TIP3 912 -25.848 -15.271 24.137 1.00 0.00 TIP3 H +ATOM 27002 H2 TIP3 912 -26.666 -14.265 23.278 1.00 0.00 TIP3 H +ATOM 27003 OH2 TIP3 913 -36.230 -10.473 29.683 1.00 0.00 TIP3 O +ATOM 27004 H1 TIP3 913 -35.590 -10.569 28.961 1.00 0.00 TIP3 H +ATOM 27005 H2 TIP3 913 -36.160 -11.332 30.137 1.00 0.00 TIP3 H +ATOM 27006 OH2 TIP3 914 -29.225 -8.471 23.028 1.00 0.00 TIP3 O +ATOM 27007 H1 TIP3 914 -29.608 -7.580 23.176 1.00 0.00 TIP3 H +ATOM 27008 H2 TIP3 914 -30.008 -9.056 23.054 1.00 0.00 TIP3 H +ATOM 27009 OH2 TIP3 915 -38.848 -12.342 34.769 1.00 0.00 TIP3 O +ATOM 27010 H1 TIP3 915 -38.902 -12.561 35.719 1.00 0.00 TIP3 H +ATOM 27011 H2 TIP3 915 -39.757 -12.565 34.490 1.00 0.00 TIP3 H +ATOM 27012 OH2 TIP3 916 -32.196 -12.496 37.070 1.00 0.00 TIP3 O +ATOM 27013 H1 TIP3 916 -32.535 -12.880 36.243 1.00 0.00 TIP3 H +ATOM 27014 H2 TIP3 916 -31.303 -12.905 37.072 1.00 0.00 TIP3 H +ATOM 27015 OH2 TIP3 917 -27.514 -7.141 35.035 1.00 0.00 TIP3 O +ATOM 27016 H1 TIP3 917 -28.439 -7.015 34.799 1.00 0.00 TIP3 H +ATOM 27017 H2 TIP3 917 -27.527 -6.922 35.981 1.00 0.00 TIP3 H +ATOM 27018 OH2 TIP3 918 -21.933 -15.058 23.471 1.00 0.00 TIP3 O +ATOM 27019 H1 TIP3 918 -22.426 -15.392 22.719 1.00 0.00 TIP3 H +ATOM 27020 H2 TIP3 918 -21.759 -14.129 23.233 1.00 0.00 TIP3 H +ATOM 27021 OH2 TIP3 919 -21.782 -9.100 36.228 1.00 0.00 TIP3 O +ATOM 27022 H1 TIP3 919 -22.673 -8.832 35.876 1.00 0.00 TIP3 H +ATOM 27023 H2 TIP3 919 -21.265 -9.136 35.398 1.00 0.00 TIP3 H +ATOM 27024 OH2 TIP3 920 -26.326 -11.344 30.914 1.00 0.00 TIP3 O +ATOM 27025 H1 TIP3 920 -27.269 -11.574 30.878 1.00 0.00 TIP3 H +ATOM 27026 H2 TIP3 920 -25.937 -12.146 30.518 1.00 0.00 TIP3 H +ATOM 27027 OH2 TIP3 921 -33.793 -7.082 27.038 1.00 0.00 TIP3 O +ATOM 27028 H1 TIP3 921 -33.361 -6.224 26.866 1.00 0.00 TIP3 H +ATOM 27029 H2 TIP3 921 -34.698 -6.860 26.762 1.00 0.00 TIP3 H +ATOM 27030 OH2 TIP3 922 -38.074 -12.266 21.665 1.00 0.00 TIP3 O +ATOM 27031 H1 TIP3 922 -37.500 -11.551 21.996 1.00 0.00 TIP3 H +ATOM 27032 H2 TIP3 922 -38.940 -11.889 21.854 1.00 0.00 TIP3 H +ATOM 27033 OH2 TIP3 923 -32.417 -9.402 26.630 1.00 0.00 TIP3 O +ATOM 27034 H1 TIP3 923 -32.753 -8.471 26.618 1.00 0.00 TIP3 H +ATOM 27035 H2 TIP3 923 -33.212 -9.855 26.983 1.00 0.00 TIP3 H +ATOM 27036 OH2 TIP3 924 -31.974 -5.185 33.021 1.00 0.00 TIP3 O +ATOM 27037 H1 TIP3 924 -31.500 -4.411 32.679 1.00 0.00 TIP3 H +ATOM 27038 H2 TIP3 924 -31.305 -5.542 33.612 1.00 0.00 TIP3 H +ATOM 27039 OH2 TIP3 925 -33.750 -4.413 26.165 1.00 0.00 TIP3 O +ATOM 27040 H1 TIP3 925 -34.714 -4.292 26.287 1.00 0.00 TIP3 H +ATOM 27041 H2 TIP3 925 -33.413 -3.542 26.428 1.00 0.00 TIP3 H +ATOM 27042 OH2 TIP3 926 -28.435 -9.184 32.614 1.00 0.00 TIP3 O +ATOM 27043 H1 TIP3 926 -28.784 -9.452 33.480 1.00 0.00 TIP3 H +ATOM 27044 H2 TIP3 926 -27.847 -9.939 32.430 1.00 0.00 TIP3 H +ATOM 27045 OH2 TIP3 927 -26.114 -8.085 21.733 1.00 0.00 TIP3 O +ATOM 27046 H1 TIP3 927 -25.868 -8.645 22.493 1.00 0.00 TIP3 H +ATOM 27047 H2 TIP3 927 -27.068 -8.271 21.704 1.00 0.00 TIP3 H +ATOM 27048 OH2 TIP3 928 -25.622 -4.647 35.049 1.00 0.00 TIP3 O +ATOM 27049 H1 TIP3 928 -26.352 -5.110 34.599 1.00 0.00 TIP3 H +ATOM 27050 H2 TIP3 928 -25.447 -3.950 34.386 1.00 0.00 TIP3 H +ATOM 27051 OH2 TIP3 929 -37.545 -17.408 34.454 1.00 0.00 TIP3 O +ATOM 27052 H1 TIP3 929 -38.407 -16.947 34.475 1.00 0.00 TIP3 H +ATOM 27053 H2 TIP3 929 -37.802 -18.244 34.862 1.00 0.00 TIP3 H +ATOM 27054 OH2 TIP3 930 -25.336 -9.477 23.941 1.00 0.00 TIP3 O +ATOM 27055 H1 TIP3 930 -25.604 -10.304 24.401 1.00 0.00 TIP3 H +ATOM 27056 H2 TIP3 930 -24.389 -9.499 24.099 1.00 0.00 TIP3 H +ATOM 27057 OH2 TIP3 931 -37.882 -5.610 32.852 1.00 0.00 TIP3 O +ATOM 27058 H1 TIP3 931 -37.591 -6.531 32.916 1.00 0.00 TIP3 H +ATOM 27059 H2 TIP3 931 -37.713 -5.296 33.747 1.00 0.00 TIP3 H +ATOM 27060 OH2 TIP3 932 -36.719 -10.280 23.040 1.00 0.00 TIP3 O +ATOM 27061 H1 TIP3 932 -37.396 -9.904 23.653 1.00 0.00 TIP3 H +ATOM 27062 H2 TIP3 932 -36.205 -9.470 22.862 1.00 0.00 TIP3 H +ATOM 27063 OH2 TIP3 933 -28.812 -17.576 33.456 1.00 0.00 TIP3 O +ATOM 27064 H1 TIP3 933 -28.104 -17.497 34.099 1.00 0.00 TIP3 H +ATOM 27065 H2 TIP3 933 -29.208 -18.442 33.687 1.00 0.00 TIP3 H +ATOM 27066 OH2 TIP3 934 -28.056 -18.090 24.501 1.00 0.00 TIP3 O +ATOM 27067 H1 TIP3 934 -27.854 -17.594 23.682 1.00 0.00 TIP3 H +ATOM 27068 H2 TIP3 934 -27.573 -17.600 25.189 1.00 0.00 TIP3 H +ATOM 27069 OH2 TIP3 935 -30.320 -5.743 23.470 1.00 0.00 TIP3 O +ATOM 27070 H1 TIP3 935 -31.259 -5.472 23.379 1.00 0.00 TIP3 H +ATOM 27071 H2 TIP3 935 -29.942 -5.404 22.656 1.00 0.00 TIP3 H +ATOM 27072 OH2 TIP3 936 -30.939 -16.318 25.094 1.00 0.00 TIP3 O +ATOM 27073 H1 TIP3 936 -30.163 -15.741 25.266 1.00 0.00 TIP3 H +ATOM 27074 H2 TIP3 936 -31.164 -16.423 26.050 1.00 0.00 TIP3 H +ATOM 27075 OH2 TIP3 937 -30.333 -15.286 34.593 1.00 0.00 TIP3 O +ATOM 27076 H1 TIP3 937 -30.208 -14.656 35.333 1.00 0.00 TIP3 H +ATOM 27077 H2 TIP3 937 -29.597 -15.904 34.626 1.00 0.00 TIP3 H +ATOM 27078 OH2 TIP3 938 -30.009 -19.229 26.208 1.00 0.00 TIP3 O +ATOM 27079 H1 TIP3 938 -30.376 -18.563 26.818 1.00 0.00 TIP3 H +ATOM 27080 H2 TIP3 938 -29.314 -18.688 25.765 1.00 0.00 TIP3 H +ATOM 27081 OH2 TIP3 939 -33.065 -4.794 23.421 1.00 0.00 TIP3 O +ATOM 27082 H1 TIP3 939 -32.919 -4.013 22.851 1.00 0.00 TIP3 H +ATOM 27083 H2 TIP3 939 -33.316 -4.428 24.288 1.00 0.00 TIP3 H +ATOM 27084 OH2 TIP3 940 -34.325 -18.099 22.941 1.00 0.00 TIP3 O +ATOM 27085 H1 TIP3 940 -34.387 -17.204 23.300 1.00 0.00 TIP3 H +ATOM 27086 H2 TIP3 940 -33.427 -18.352 23.210 1.00 0.00 TIP3 H +ATOM 27087 OH2 TIP3 941 -24.124 -17.348 35.395 1.00 0.00 TIP3 O +ATOM 27088 H1 TIP3 941 -25.074 -17.109 35.251 1.00 0.00 TIP3 H +ATOM 27089 H2 TIP3 941 -23.835 -17.458 34.475 1.00 0.00 TIP3 H +ATOM 27090 OH2 TIP3 942 -25.446 -13.539 29.410 1.00 0.00 TIP3 O +ATOM 27091 H1 TIP3 942 -26.277 -13.982 29.097 1.00 0.00 TIP3 H +ATOM 27092 H2 TIP3 942 -25.021 -14.290 29.872 1.00 0.00 TIP3 H +ATOM 27093 OH2 TIP3 943 -36.059 -7.709 22.016 1.00 0.00 TIP3 O +ATOM 27094 H1 TIP3 943 -35.493 -6.970 22.275 1.00 0.00 TIP3 H +ATOM 27095 H2 TIP3 943 -35.567 -8.051 21.255 1.00 0.00 TIP3 H +ATOM 27096 OH2 TIP3 944 -37.821 -14.992 21.114 1.00 0.00 TIP3 O +ATOM 27097 H1 TIP3 944 -37.858 -14.038 21.342 1.00 0.00 TIP3 H +ATOM 27098 H2 TIP3 944 -38.705 -15.154 20.754 1.00 0.00 TIP3 H +ATOM 27099 OH2 TIP3 945 -24.463 -4.321 31.049 1.00 0.00 TIP3 O +ATOM 27100 H1 TIP3 945 -24.536 -3.635 30.358 1.00 0.00 TIP3 H +ATOM 27101 H2 TIP3 945 -23.495 -4.277 31.220 1.00 0.00 TIP3 H +ATOM 27102 OH2 TIP3 946 -36.989 -20.370 29.867 1.00 0.00 TIP3 O +ATOM 27103 H1 TIP3 946 -37.087 -20.173 28.907 1.00 0.00 TIP3 H +ATOM 27104 H2 TIP3 946 -37.585 -21.123 29.902 1.00 0.00 TIP3 H +ATOM 27105 OH2 TIP3 947 -38.063 -6.388 25.999 1.00 0.00 TIP3 O +ATOM 27106 H1 TIP3 947 -38.882 -5.877 25.969 1.00 0.00 TIP3 H +ATOM 27107 H2 TIP3 947 -37.540 -5.888 25.355 1.00 0.00 TIP3 H +ATOM 27108 OH2 TIP3 948 -38.725 -3.677 37.215 1.00 0.00 TIP3 O +ATOM 27109 H1 TIP3 948 -38.205 -3.839 38.018 1.00 0.00 TIP3 H +ATOM 27110 H2 TIP3 948 -39.196 -4.512 37.092 1.00 0.00 TIP3 H +ATOM 27111 OH2 TIP3 949 -34.205 -4.680 38.857 1.00 0.00 TIP3 O +ATOM 27112 H1 TIP3 949 -33.458 -5.187 39.235 1.00 0.00 TIP3 H +ATOM 27113 H2 TIP3 949 -34.218 -5.020 37.945 1.00 0.00 TIP3 H +ATOM 27114 OH2 TIP3 950 -27.707 -6.381 37.697 1.00 0.00 TIP3 O +ATOM 27115 H1 TIP3 950 -27.815 -7.317 37.957 1.00 0.00 TIP3 H +ATOM 27116 H2 TIP3 950 -26.898 -6.158 38.206 1.00 0.00 TIP3 H +ATOM 27117 OH2 TIP3 951 -25.312 -5.364 20.687 1.00 0.00 TIP3 O +ATOM 27118 H1 TIP3 951 -25.223 -6.314 20.871 1.00 0.00 TIP3 H +ATOM 27119 H2 TIP3 951 -24.801 -5.271 19.864 1.00 0.00 TIP3 H +ATOM 27120 OH2 TIP3 952 -38.912 -9.880 38.329 1.00 0.00 TIP3 O +ATOM 27121 H1 TIP3 952 -38.651 -10.777 38.021 1.00 0.00 TIP3 H +ATOM 27122 H2 TIP3 952 -39.386 -9.554 37.558 1.00 0.00 TIP3 H +ATOM 27123 OH2 TIP3 953 -32.209 -9.876 37.679 1.00 0.00 TIP3 O +ATOM 27124 H1 TIP3 953 -32.519 -9.611 36.789 1.00 0.00 TIP3 H +ATOM 27125 H2 TIP3 953 -32.142 -10.864 37.553 1.00 0.00 TIP3 H +ATOM 27126 OH2 TIP3 954 -29.046 -8.562 20.090 1.00 0.00 TIP3 O +ATOM 27127 H1 TIP3 954 -29.417 -8.314 20.954 1.00 0.00 TIP3 H +ATOM 27128 H2 TIP3 954 -29.411 -9.441 19.953 1.00 0.00 TIP3 H +ATOM 27129 OH2 TIP3 955 -26.254 -9.654 35.521 1.00 0.00 TIP3 O +ATOM 27130 H1 TIP3 955 -25.597 -9.158 35.011 1.00 0.00 TIP3 H +ATOM 27131 H2 TIP3 955 -27.080 -9.430 35.073 1.00 0.00 TIP3 H +ATOM 27132 OH2 TIP3 956 -38.035 -12.609 37.685 1.00 0.00 TIP3 O +ATOM 27133 H1 TIP3 956 -37.576 -13.458 37.556 1.00 0.00 TIP3 H +ATOM 27134 H2 TIP3 956 -38.187 -12.638 38.645 1.00 0.00 TIP3 H +ATOM 27135 OH2 TIP3 957 -33.262 -11.497 22.746 1.00 0.00 TIP3 O +ATOM 27136 H1 TIP3 957 -33.873 -12.001 23.305 1.00 0.00 TIP3 H +ATOM 27137 H2 TIP3 957 -32.988 -12.121 22.056 1.00 0.00 TIP3 H +ATOM 27138 OH2 TIP3 958 -34.086 -13.736 35.019 1.00 0.00 TIP3 O +ATOM 27139 H1 TIP3 958 -34.693 -13.012 35.238 1.00 0.00 TIP3 H +ATOM 27140 H2 TIP3 958 -33.609 -13.329 34.263 1.00 0.00 TIP3 H +ATOM 27141 OH2 TIP3 959 -29.005 -11.083 38.488 1.00 0.00 TIP3 O +ATOM 27142 H1 TIP3 959 -28.127 -11.207 38.092 1.00 0.00 TIP3 H +ATOM 27143 H2 TIP3 959 -29.177 -11.948 38.895 1.00 0.00 TIP3 H +ATOM 27144 OH2 TIP3 960 -23.104 -10.887 20.370 1.00 0.00 TIP3 O +ATOM 27145 H1 TIP3 960 -22.975 -11.362 19.546 1.00 0.00 TIP3 H +ATOM 27146 H2 TIP3 960 -22.845 -9.990 20.135 1.00 0.00 TIP3 H +ATOM 27147 OH2 TIP3 961 -33.692 -16.352 36.012 1.00 0.00 TIP3 O +ATOM 27148 H1 TIP3 961 -33.399 -16.948 35.307 1.00 0.00 TIP3 H +ATOM 27149 H2 TIP3 961 -33.683 -15.483 35.549 1.00 0.00 TIP3 H +ATOM 27150 OH2 TIP3 962 -33.353 -18.020 33.625 1.00 0.00 TIP3 O +ATOM 27151 H1 TIP3 962 -32.740 -17.511 33.017 1.00 0.00 TIP3 H +ATOM 27152 H2 TIP3 962 -34.177 -17.915 33.113 1.00 0.00 TIP3 H +ATOM 27153 OH2 TIP3 963 -31.801 -12.454 33.828 1.00 0.00 TIP3 O +ATOM 27154 H1 TIP3 963 -30.954 -12.593 33.376 1.00 0.00 TIP3 H +ATOM 27155 H2 TIP3 963 -32.070 -11.575 33.534 1.00 0.00 TIP3 H +ATOM 27156 OH2 TIP3 964 -27.331 -14.724 38.784 1.00 0.00 TIP3 O +ATOM 27157 H1 TIP3 964 -27.097 -15.661 38.720 1.00 0.00 TIP3 H +ATOM 27158 H2 TIP3 964 -26.491 -14.254 38.845 1.00 0.00 TIP3 H +ATOM 27159 OH2 TIP3 965 -25.960 -11.949 37.098 1.00 0.00 TIP3 O +ATOM 27160 H1 TIP3 965 -26.397 -11.312 36.476 1.00 0.00 TIP3 H +ATOM 27161 H2 TIP3 965 -25.067 -11.689 36.860 1.00 0.00 TIP3 H +ATOM 27162 OH2 TIP3 966 -35.238 -15.063 37.993 1.00 0.00 TIP3 O +ATOM 27163 H1 TIP3 966 -36.009 -15.652 37.859 1.00 0.00 TIP3 H +ATOM 27164 H2 TIP3 966 -34.614 -15.401 37.329 1.00 0.00 TIP3 H +ATOM 27165 OH2 TIP3 967 -32.567 -20.498 34.078 1.00 0.00 TIP3 O +ATOM 27166 H1 TIP3 967 -32.632 -19.548 33.825 1.00 0.00 TIP3 H +ATOM 27167 H2 TIP3 967 -33.139 -20.943 33.441 1.00 0.00 TIP3 H +ATOM 27168 OH2 TIP3 968 -31.201 -16.190 37.690 1.00 0.00 TIP3 O +ATOM 27169 H1 TIP3 968 -31.521 -16.417 38.584 1.00 0.00 TIP3 H +ATOM 27170 H2 TIP3 968 -31.981 -16.385 37.148 1.00 0.00 TIP3 H +ATOM 27171 OH2 TIP3 969 -28.461 -17.078 36.768 1.00 0.00 TIP3 O +ATOM 27172 H1 TIP3 969 -29.425 -16.954 36.863 1.00 0.00 TIP3 H +ATOM 27173 H2 TIP3 969 -28.235 -17.694 37.496 1.00 0.00 TIP3 H +ATOM 27174 OH2 TIP3 970 -26.916 -18.431 38.619 1.00 0.00 TIP3 O +ATOM 27175 H1 TIP3 970 -26.949 -19.411 38.673 1.00 0.00 TIP3 H +ATOM 27176 H2 TIP3 970 -27.123 -18.124 39.525 1.00 0.00 TIP3 H +ATOM 27177 OH2 TIP3 971 -37.006 -17.169 37.764 1.00 0.00 TIP3 O +ATOM 27178 H1 TIP3 971 -37.015 -17.960 37.204 1.00 0.00 TIP3 H +ATOM 27179 H2 TIP3 971 -37.232 -17.553 38.642 1.00 0.00 TIP3 H +ATOM 27180 OH2 TIP3 972 -32.273 -21.027 36.677 1.00 0.00 TIP3 O +ATOM 27181 H1 TIP3 972 -31.690 -21.813 36.774 1.00 0.00 TIP3 H +ATOM 27182 H2 TIP3 972 -32.339 -21.014 35.701 1.00 0.00 TIP3 H +ATOM 27183 OH2 TIP3 973 -31.901 -19.517 38.869 1.00 0.00 TIP3 O +ATOM 27184 H1 TIP3 973 -32.088 -20.055 38.064 1.00 0.00 TIP3 H +ATOM 27185 H2 TIP3 973 -32.486 -18.739 38.778 1.00 0.00 TIP3 H +ATOM 27186 OH2 TIP3 974 -32.437 -2.542 21.997 1.00 0.00 TIP3 O +ATOM 27187 H1 TIP3 974 -31.474 -2.500 22.109 1.00 0.00 TIP3 H +ATOM 27188 H2 TIP3 974 -32.615 -1.851 21.366 1.00 0.00 TIP3 H +ATOM 27189 OH2 TIP3 975 -38.639 -7.927 21.337 1.00 0.00 TIP3 O +ATOM 27190 H1 TIP3 975 -37.719 -7.915 21.686 1.00 0.00 TIP3 H +ATOM 27191 H2 TIP3 975 -38.630 -8.671 20.726 1.00 0.00 TIP3 H +ATOM 27192 OH2 TIP3 976 40.459 -2.382 26.260 1.00 0.00 TIP3 O +ATOM 27193 H1 TIP3 976 39.696 -2.910 25.966 1.00 0.00 TIP3 H +ATOM 27194 H2 TIP3 976 40.635 -2.994 27.006 1.00 0.00 TIP3 H +ATOM 27195 OH2 TIP3 977 -38.857 -4.342 28.154 1.00 0.00 TIP3 O +ATOM 27196 H1 TIP3 977 -39.411 -5.142 28.276 1.00 0.00 TIP3 H +ATOM 27197 H2 TIP3 977 -38.805 -3.984 29.063 1.00 0.00 TIP3 H +ATOM 27198 OH2 TIP3 978 -21.806 -3.651 31.291 1.00 0.00 TIP3 O +ATOM 27199 H1 TIP3 978 -21.681 -3.532 32.245 1.00 0.00 TIP3 H +ATOM 27200 H2 TIP3 978 -21.057 -3.151 30.939 1.00 0.00 TIP3 H +ATOM 27201 OH2 TIP3 979 -22.169 -4.100 34.185 1.00 0.00 TIP3 O +ATOM 27202 H1 TIP3 979 -22.637 -4.861 33.780 1.00 0.00 TIP3 H +ATOM 27203 H2 TIP3 979 -21.721 -4.548 34.921 1.00 0.00 TIP3 H +ATOM 27204 OH2 TIP3 980 -23.686 -8.479 38.935 1.00 0.00 TIP3 O +ATOM 27205 H1 TIP3 980 -24.627 -8.422 39.199 1.00 0.00 TIP3 H +ATOM 27206 H2 TIP3 980 -23.344 -7.610 39.236 1.00 0.00 TIP3 H +ATOM 27207 OH2 TIP3 981 -22.126 -11.816 26.256 1.00 0.00 TIP3 O +ATOM 27208 H1 TIP3 981 -22.783 -12.517 26.451 1.00 0.00 TIP3 H +ATOM 27209 H2 TIP3 981 -21.365 -12.009 26.813 1.00 0.00 TIP3 H +ATOM 27210 OH2 TIP3 982 -22.307 -9.333 31.063 1.00 0.00 TIP3 O +ATOM 27211 H1 TIP3 982 -21.392 -9.584 30.858 1.00 0.00 TIP3 H +ATOM 27212 H2 TIP3 982 -22.194 -8.351 31.041 1.00 0.00 TIP3 H +ATOM 27213 OH2 TIP3 983 -23.725 -6.353 33.425 1.00 0.00 TIP3 O +ATOM 27214 H1 TIP3 983 -24.404 -6.043 34.048 1.00 0.00 TIP3 H +ATOM 27215 H2 TIP3 983 -24.263 -6.740 32.709 1.00 0.00 TIP3 H +ATOM 27216 OH2 TIP3 984 -24.210 -13.515 26.796 1.00 0.00 TIP3 O +ATOM 27217 H1 TIP3 984 -24.390 -14.465 26.704 1.00 0.00 TIP3 H +ATOM 27218 H2 TIP3 984 -24.644 -13.341 27.648 1.00 0.00 TIP3 H +ATOM 27219 OH2 TIP3 985 -39.180 -11.528 30.892 1.00 0.00 TIP3 O +ATOM 27220 H1 TIP3 985 -39.036 -11.597 29.922 1.00 0.00 TIP3 H +ATOM 27221 H2 TIP3 985 -38.259 -11.607 31.221 1.00 0.00 TIP3 H +ATOM 27222 OH2 TIP3 986 -23.591 -10.931 36.595 1.00 0.00 TIP3 O +ATOM 27223 H1 TIP3 986 -23.019 -11.643 36.842 1.00 0.00 TIP3 H +ATOM 27224 H2 TIP3 986 -22.932 -10.208 36.447 1.00 0.00 TIP3 H +ATOM 27225 OH2 TIP3 987 -21.783 -13.801 37.184 1.00 0.00 TIP3 O +ATOM 27226 H1 TIP3 987 -22.616 -14.308 37.176 1.00 0.00 TIP3 H +ATOM 27227 H2 TIP3 987 -21.145 -14.538 36.995 1.00 0.00 TIP3 H +ATOM 27228 OH2 TIP3 988 -24.586 -15.904 25.167 1.00 0.00 TIP3 O +ATOM 27229 H1 TIP3 988 -24.296 -16.835 25.330 1.00 0.00 TIP3 H +ATOM 27230 H2 TIP3 988 -23.755 -15.516 24.863 1.00 0.00 TIP3 H +ATOM 27231 OH2 TIP3 989 -23.901 -15.332 30.689 1.00 0.00 TIP3 O +ATOM 27232 H1 TIP3 989 -22.927 -15.186 30.669 1.00 0.00 TIP3 H +ATOM 27233 H2 TIP3 989 -24.093 -15.289 31.631 1.00 0.00 TIP3 H +ATOM 27234 OH2 TIP3 990 -23.819 -14.650 33.477 1.00 0.00 TIP3 O +ATOM 27235 H1 TIP3 990 -24.770 -14.420 33.647 1.00 0.00 TIP3 H +ATOM 27236 H2 TIP3 990 -23.470 -13.844 33.049 1.00 0.00 TIP3 H +ATOM 27237 OH2 TIP3 991 -39.538 -16.120 36.820 1.00 0.00 TIP3 O +ATOM 27238 H1 TIP3 991 -38.647 -16.298 37.153 1.00 0.00 TIP3 H +ATOM 27239 H2 TIP3 991 -40.121 -16.701 37.334 1.00 0.00 TIP3 H +ATOM 27240 OH2 TIP3 992 -21.582 -20.521 38.767 1.00 0.00 TIP3 O +ATOM 27241 H1 TIP3 992 -21.246 -21.201 38.164 1.00 0.00 TIP3 H +ATOM 27242 H2 TIP3 992 -21.505 -19.736 38.195 1.00 0.00 TIP3 H +ATOM 27243 OH2 TIP3 993 -23.910 -18.576 25.228 1.00 0.00 TIP3 O +ATOM 27244 H1 TIP3 993 -23.647 -19.018 26.067 1.00 0.00 TIP3 H +ATOM 27245 H2 TIP3 993 -24.456 -19.259 24.778 1.00 0.00 TIP3 H +ATOM 27246 OH2 TIP3 994 -38.327 -17.897 29.884 1.00 0.00 TIP3 O +ATOM 27247 H1 TIP3 994 -37.815 -18.663 30.175 1.00 0.00 TIP3 H +ATOM 27248 H2 TIP3 994 -37.852 -17.141 30.269 1.00 0.00 TIP3 H +ATOM 27249 OH2 TIP3 995 -39.911 -14.486 30.982 1.00 0.00 TIP3 O +ATOM 27250 H1 TIP3 995 -39.413 -14.751 30.189 1.00 0.00 TIP3 H +ATOM 27251 H2 TIP3 995 -39.486 -13.642 31.162 1.00 0.00 TIP3 H +ATOM 27252 OH2 TIP3 996 -22.072 -18.400 37.115 1.00 0.00 TIP3 O +ATOM 27253 H1 TIP3 996 -23.029 -18.206 37.111 1.00 0.00 TIP3 H +ATOM 27254 H2 TIP3 996 -22.050 -18.998 36.352 1.00 0.00 TIP3 H +ATOM 27255 OH2 TIP3 997 -22.012 -18.571 21.882 1.00 0.00 TIP3 O +ATOM 27256 H1 TIP3 997 -21.756 -19.246 21.231 1.00 0.00 TIP3 H +ATOM 27257 H2 TIP3 997 -21.265 -17.974 21.859 1.00 0.00 TIP3 H +ATOM 27258 OH2 TIP3 998 -39.746 -18.882 23.813 1.00 0.00 TIP3 O +ATOM 27259 H1 TIP3 998 -40.468 -18.648 24.419 1.00 0.00 TIP3 H +ATOM 27260 H2 TIP3 998 -39.202 -18.072 23.770 1.00 0.00 TIP3 H +ATOM 27261 OH2 TIP3 999 -25.015 -3.562 26.826 1.00 0.00 TIP3 O +ATOM 27262 H1 TIP3 999 -24.303 -3.947 26.324 1.00 0.00 TIP3 H +ATOM 27263 H2 TIP3 999 -24.551 -3.119 27.561 1.00 0.00 TIP3 H +ATOM 27264 OH2 TIP3 1000 40.697 -20.157 33.249 1.00 0.00 TIP3 O +ATOM 27265 H1 TIP3 1000 39.877 -20.280 33.778 1.00 0.00 TIP3 H +ATOM 27266 H2 TIP3 1000 40.280 -19.409 32.736 1.00 0.00 TIP3 H +ATOM 27267 OH2 TIP3 1001 -37.513 -6.688 37.417 1.00 0.00 TIP3 O +ATOM 27268 H1 TIP3 1001 -38.336 -6.494 36.946 1.00 0.00 TIP3 H +ATOM 27269 H2 TIP3 1001 -37.797 -6.785 38.330 1.00 0.00 TIP3 H +ATOM 27270 OH2 TIP3 1002 -34.719 -5.675 33.596 1.00 0.00 TIP3 O +ATOM 27271 H1 TIP3 1002 -35.002 -4.768 33.394 1.00 0.00 TIP3 H +ATOM 27272 H2 TIP3 1002 -33.766 -5.607 33.377 1.00 0.00 TIP3 H +ATOM 27273 OH2 TIP3 1003 -30.337 -4.289 36.541 1.00 0.00 TIP3 O +ATOM 27274 H1 TIP3 1003 -30.224 -4.526 37.493 1.00 0.00 TIP3 H +ATOM 27275 H2 TIP3 1003 -29.440 -3.947 36.319 1.00 0.00 TIP3 H +ATOM 27276 OH2 TIP3 1004 -28.072 -3.015 35.907 1.00 0.00 TIP3 O +ATOM 27277 H1 TIP3 1004 -27.317 -3.550 35.635 1.00 0.00 TIP3 H +ATOM 27278 H2 TIP3 1004 -27.689 -2.545 36.682 1.00 0.00 TIP3 H +ATOM 27279 OH2 TIP3 1005 -23.031 -20.408 35.018 1.00 0.00 TIP3 O +ATOM 27280 H1 TIP3 1005 -23.842 -20.091 34.590 1.00 0.00 TIP3 H +ATOM 27281 H2 TIP3 1005 -22.883 -21.228 34.503 1.00 0.00 TIP3 H +ATOM 27282 OH2 TIP3 1006 -37.249 -2.457 33.631 1.00 0.00 TIP3 O +ATOM 27283 H1 TIP3 1006 -38.028 -1.972 33.268 1.00 0.00 TIP3 H +ATOM 27284 H2 TIP3 1006 -37.565 -2.640 34.525 1.00 0.00 TIP3 H +ATOM 27285 OH2 TIP3 1007 -34.757 -2.902 32.734 1.00 0.00 TIP3 O +ATOM 27286 H1 TIP3 1007 -35.654 -2.746 33.113 1.00 0.00 TIP3 H +ATOM 27287 H2 TIP3 1007 -34.814 -2.326 31.950 1.00 0.00 TIP3 H +ATOM 27288 OH2 TIP3 1008 -30.068 -2.999 31.902 1.00 0.00 TIP3 O +ATOM 27289 H1 TIP3 1008 -30.523 -2.437 31.253 1.00 0.00 TIP3 H +ATOM 27290 H2 TIP3 1008 -29.937 -2.364 32.642 1.00 0.00 TIP3 H +ATOM 27291 OH2 TIP3 1009 -27.828 -4.242 32.979 1.00 0.00 TIP3 O +ATOM 27292 H1 TIP3 1009 -28.628 -3.898 32.544 1.00 0.00 TIP3 H +ATOM 27293 H2 TIP3 1009 -27.274 -3.445 32.894 1.00 0.00 TIP3 H +ATOM 27294 OH2 TIP3 1010 -25.215 -2.620 33.135 1.00 0.00 TIP3 O +ATOM 27295 H1 TIP3 1010 -25.206 -1.661 32.908 1.00 0.00 TIP3 H +ATOM 27296 H2 TIP3 1010 -24.998 -3.009 32.262 1.00 0.00 TIP3 H +ATOM 27297 OH2 TIP3 1011 -37.743 -3.782 30.545 1.00 0.00 TIP3 O +ATOM 27298 H1 TIP3 1011 -37.865 -4.237 31.397 1.00 0.00 TIP3 H +ATOM 27299 H2 TIP3 1011 -36.955 -4.229 30.175 1.00 0.00 TIP3 H +ATOM 27300 OH2 TIP3 1012 -35.733 -5.143 29.244 1.00 0.00 TIP3 O +ATOM 27301 H1 TIP3 1012 -35.881 -6.068 29.534 1.00 0.00 TIP3 H +ATOM 27302 H2 TIP3 1012 -34.871 -4.946 29.674 1.00 0.00 TIP3 H +ATOM 27303 OH2 TIP3 1013 -33.108 -4.621 30.149 1.00 0.00 TIP3 O +ATOM 27304 H1 TIP3 1013 -32.965 -5.541 29.864 1.00 0.00 TIP3 H +ATOM 27305 H2 TIP3 1013 -33.030 -4.688 31.111 1.00 0.00 TIP3 H +ATOM 27306 OH2 TIP3 1014 -29.584 -19.005 29.333 1.00 0.00 TIP3 O +ATOM 27307 H1 TIP3 1014 -30.341 -19.576 29.542 1.00 0.00 TIP3 H +ATOM 27308 H2 TIP3 1014 -29.118 -19.498 28.656 1.00 0.00 TIP3 H +ATOM 27309 OH2 TIP3 1015 -24.490 -20.958 29.283 1.00 0.00 TIP3 O +ATOM 27310 H1 TIP3 1015 -23.900 -20.341 28.784 1.00 0.00 TIP3 H +ATOM 27311 H2 TIP3 1015 -25.385 -20.599 29.076 1.00 0.00 TIP3 H +ATOM 27312 OH2 TIP3 1016 -22.856 -19.674 27.580 1.00 0.00 TIP3 O +ATOM 27313 H1 TIP3 1016 -22.158 -20.231 27.162 1.00 0.00 TIP3 H +ATOM 27314 H2 TIP3 1016 -22.347 -18.839 27.703 1.00 0.00 TIP3 H +ATOM 27315 OH2 TIP3 1017 -37.303 -20.346 27.164 1.00 0.00 TIP3 O +ATOM 27316 H1 TIP3 1017 -38.050 -20.541 26.578 1.00 0.00 TIP3 H +ATOM 27317 H2 TIP3 1017 -36.834 -21.202 27.062 1.00 0.00 TIP3 H +ATOM 27318 OH2 TIP3 1018 -32.837 -20.446 26.914 1.00 0.00 TIP3 O +ATOM 27319 H1 TIP3 1018 -31.965 -20.027 26.787 1.00 0.00 TIP3 H +ATOM 27320 H2 TIP3 1018 -32.820 -20.627 27.853 1.00 0.00 TIP3 H +ATOM 27321 OH2 TIP3 1019 -27.043 -20.436 28.484 1.00 0.00 TIP3 O +ATOM 27322 H1 TIP3 1019 -27.128 -20.305 27.533 1.00 0.00 TIP3 H +ATOM 27323 H2 TIP3 1019 -27.511 -21.291 28.632 1.00 0.00 TIP3 H +ATOM 27324 OH2 TIP3 1020 -25.830 -20.351 24.204 1.00 0.00 TIP3 O +ATOM 27325 H1 TIP3 1020 -26.586 -19.775 24.025 1.00 0.00 TIP3 H +ATOM 27326 H2 TIP3 1020 -26.214 -21.228 24.413 1.00 0.00 TIP3 H +ATOM 27327 OH2 TIP3 1021 -38.590 -4.601 23.822 1.00 0.00 TIP3 O +ATOM 27328 H1 TIP3 1021 -39.197 -4.599 23.084 1.00 0.00 TIP3 H +ATOM 27329 H2 TIP3 1021 -38.533 -3.639 23.973 1.00 0.00 TIP3 H +ATOM 27330 OH2 TIP3 1022 -31.683 -18.459 23.724 1.00 0.00 TIP3 O +ATOM 27331 H1 TIP3 1022 -31.415 -18.985 24.493 1.00 0.00 TIP3 H +ATOM 27332 H2 TIP3 1022 -31.518 -17.570 24.130 1.00 0.00 TIP3 H +ATOM 27333 OH2 TIP3 1023 -29.733 -3.238 22.101 1.00 0.00 TIP3 O +ATOM 27334 H1 TIP3 1023 -28.761 -3.194 22.000 1.00 0.00 TIP3 H +ATOM 27335 H2 TIP3 1023 -29.976 -3.854 21.399 1.00 0.00 TIP3 H +ATOM 27336 OH2 TIP3 1024 -37.370 -19.763 36.702 1.00 0.00 TIP3 O +ATOM 27337 H1 TIP3 1024 -37.919 -20.534 36.952 1.00 0.00 TIP3 H +ATOM 27338 H2 TIP3 1024 -36.574 -19.958 37.249 1.00 0.00 TIP3 H +ATOM 27339 OH2 TIP3 1025 -35.301 -20.420 38.136 1.00 0.00 TIP3 O +ATOM 27340 H1 TIP3 1025 -34.437 -20.871 38.102 1.00 0.00 TIP3 H +ATOM 27341 H2 TIP3 1025 -35.760 -21.145 38.656 1.00 0.00 TIP3 H +ATOM 27342 OH2 TIP3 1026 -26.995 -21.138 38.386 1.00 0.00 TIP3 O +ATOM 27343 H1 TIP3 1026 -26.911 -21.626 39.234 1.00 0.00 TIP3 H +ATOM 27344 H2 TIP3 1026 -26.083 -21.199 38.035 1.00 0.00 TIP3 H +ATOM 27345 OH2 TIP3 1027 -23.778 -5.030 36.999 1.00 0.00 TIP3 O +ATOM 27346 H1 TIP3 1027 -24.587 -5.208 36.470 1.00 0.00 TIP3 H +ATOM 27347 H2 TIP3 1027 -23.914 -4.082 37.202 1.00 0.00 TIP3 H +ATOM 27348 OH2 TIP3 1028 -10.381 -11.968 30.386 1.00 0.00 TIP3 O +ATOM 27349 H1 TIP3 1028 -10.522 -12.482 31.190 1.00 0.00 TIP3 H +ATOM 27350 H2 TIP3 1028 -10.880 -12.437 29.715 1.00 0.00 TIP3 H +ATOM 27351 OH2 TIP3 1029 -18.098 -12.250 31.980 1.00 0.00 TIP3 O +ATOM 27352 H1 TIP3 1029 -18.034 -12.963 32.649 1.00 0.00 TIP3 H +ATOM 27353 H2 TIP3 1029 -17.382 -11.674 32.297 1.00 0.00 TIP3 H +ATOM 27354 OH2 TIP3 1030 -6.725 -8.980 28.821 1.00 0.00 TIP3 O +ATOM 27355 H1 TIP3 1030 -7.212 -9.698 29.249 1.00 0.00 TIP3 H +ATOM 27356 H2 TIP3 1030 -6.774 -8.268 29.478 1.00 0.00 TIP3 H +ATOM 27357 OH2 TIP3 1031 -17.147 -7.803 30.490 1.00 0.00 TIP3 O +ATOM 27358 H1 TIP3 1031 -17.530 -8.652 30.207 1.00 0.00 TIP3 H +ATOM 27359 H2 TIP3 1031 -16.251 -8.093 30.702 1.00 0.00 TIP3 H +ATOM 27360 OH2 TIP3 1032 -19.807 -12.028 28.197 1.00 0.00 TIP3 O +ATOM 27361 H1 TIP3 1032 -19.535 -12.889 28.604 1.00 0.00 TIP3 H +ATOM 27362 H2 TIP3 1032 -19.148 -11.929 27.491 1.00 0.00 TIP3 H +ATOM 27363 OH2 TIP3 1033 -9.646 -3.817 28.989 1.00 0.00 TIP3 O +ATOM 27364 H1 TIP3 1033 -9.083 -4.556 28.649 1.00 0.00 TIP3 H +ATOM 27365 H2 TIP3 1033 -9.914 -4.197 29.827 1.00 0.00 TIP3 H +ATOM 27366 OH2 TIP3 1034 -3.535 -17.888 31.634 1.00 0.00 TIP3 O +ATOM 27367 H1 TIP3 1034 -3.337 -17.318 32.414 1.00 0.00 TIP3 H +ATOM 27368 H2 TIP3 1034 -2.934 -17.486 30.990 1.00 0.00 TIP3 H +ATOM 27369 OH2 TIP3 1035 -8.892 -15.035 31.233 1.00 0.00 TIP3 O +ATOM 27370 H1 TIP3 1035 -8.823 -16.009 31.311 1.00 0.00 TIP3 H +ATOM 27371 H2 TIP3 1035 -9.047 -14.966 30.273 1.00 0.00 TIP3 H +ATOM 27372 OH2 TIP3 1036 -15.904 -16.973 28.460 1.00 0.00 TIP3 O +ATOM 27373 H1 TIP3 1036 -15.634 -16.224 27.922 1.00 0.00 TIP3 H +ATOM 27374 H2 TIP3 1036 -16.160 -17.602 27.768 1.00 0.00 TIP3 H +ATOM 27375 OH2 TIP3 1037 -8.115 -16.874 26.850 1.00 0.00 TIP3 O +ATOM 27376 H1 TIP3 1037 -7.506 -17.232 27.538 1.00 0.00 TIP3 H +ATOM 27377 H2 TIP3 1037 -7.524 -16.316 26.341 1.00 0.00 TIP3 H +ATOM 27378 OH2 TIP3 1038 -19.165 -14.565 29.163 1.00 0.00 TIP3 O +ATOM 27379 H1 TIP3 1038 -18.542 -15.127 29.665 1.00 0.00 TIP3 H +ATOM 27380 H2 TIP3 1038 -19.118 -14.988 28.298 1.00 0.00 TIP3 H +ATOM 27381 OH2 TIP3 1039 -3.126 -16.528 33.911 1.00 0.00 TIP3 O +ATOM 27382 H1 TIP3 1039 -3.685 -15.728 33.779 1.00 0.00 TIP3 H +ATOM 27383 H2 TIP3 1039 -3.062 -16.535 34.880 1.00 0.00 TIP3 H +ATOM 27384 OH2 TIP3 1040 -16.892 -18.098 32.521 1.00 0.00 TIP3 O +ATOM 27385 H1 TIP3 1040 -17.211 -17.549 31.778 1.00 0.00 TIP3 H +ATOM 27386 H2 TIP3 1040 -17.559 -17.869 33.210 1.00 0.00 TIP3 H +ATOM 27387 OH2 TIP3 1041 -14.738 -10.402 32.434 1.00 0.00 TIP3 O +ATOM 27388 H1 TIP3 1041 -15.179 -9.757 33.018 1.00 0.00 TIP3 H +ATOM 27389 H2 TIP3 1041 -13.808 -10.121 32.595 1.00 0.00 TIP3 H +ATOM 27390 OH2 TIP3 1042 -6.285 -17.532 28.864 1.00 0.00 TIP3 O +ATOM 27391 H1 TIP3 1042 -6.569 -18.256 29.428 1.00 0.00 TIP3 H +ATOM 27392 H2 TIP3 1042 -5.596 -17.121 29.409 1.00 0.00 TIP3 H +ATOM 27393 OH2 TIP3 1043 -17.350 -16.222 30.558 1.00 0.00 TIP3 O +ATOM 27394 H1 TIP3 1043 -16.700 -15.579 30.920 1.00 0.00 TIP3 H +ATOM 27395 H2 TIP3 1043 -16.822 -16.638 29.826 1.00 0.00 TIP3 H +ATOM 27396 OH2 TIP3 1044 -15.993 -8.408 33.570 1.00 0.00 TIP3 O +ATOM 27397 H1 TIP3 1044 -16.033 -7.483 33.254 1.00 0.00 TIP3 H +ATOM 27398 H2 TIP3 1044 -16.862 -8.492 34.020 1.00 0.00 TIP3 H +ATOM 27399 OH2 TIP3 1045 -6.235 -7.107 31.179 1.00 0.00 TIP3 O +ATOM 27400 H1 TIP3 1045 -7.212 -7.030 31.223 1.00 0.00 TIP3 H +ATOM 27401 H2 TIP3 1045 -6.007 -6.213 30.869 1.00 0.00 TIP3 H +ATOM 27402 OH2 TIP3 1046 -5.971 -18.894 32.482 1.00 0.00 TIP3 O +ATOM 27403 H1 TIP3 1046 -6.687 -18.248 32.379 1.00 0.00 TIP3 H +ATOM 27404 H2 TIP3 1046 -5.238 -18.450 32.001 1.00 0.00 TIP3 H +ATOM 27405 OH2 TIP3 1047 -13.050 -20.810 29.915 1.00 0.00 TIP3 O +ATOM 27406 H1 TIP3 1047 -13.254 -21.753 29.882 1.00 0.00 TIP3 H +ATOM 27407 H2 TIP3 1047 -13.869 -20.439 30.301 1.00 0.00 TIP3 H +ATOM 27408 OH2 TIP3 1048 -7.897 -5.360 27.737 1.00 0.00 TIP3 O +ATOM 27409 H1 TIP3 1048 -7.599 -6.086 27.162 1.00 0.00 TIP3 H +ATOM 27410 H2 TIP3 1048 -7.543 -4.598 27.240 1.00 0.00 TIP3 H +ATOM 27411 OH2 TIP3 1049 -6.749 -7.460 26.252 1.00 0.00 TIP3 O +ATOM 27412 H1 TIP3 1049 -7.101 -8.114 25.641 1.00 0.00 TIP3 H +ATOM 27413 H2 TIP3 1049 -6.797 -7.974 27.078 1.00 0.00 TIP3 H +ATOM 27414 OH2 TIP3 1050 -5.208 -8.803 34.745 1.00 0.00 TIP3 O +ATOM 27415 H1 TIP3 1050 -5.113 -9.528 34.074 1.00 0.00 TIP3 H +ATOM 27416 H2 TIP3 1050 -4.978 -8.031 34.188 1.00 0.00 TIP3 H +ATOM 27417 OH2 TIP3 1051 -3.295 -12.512 32.718 1.00 0.00 TIP3 O +ATOM 27418 H1 TIP3 1051 -3.944 -11.782 32.761 1.00 0.00 TIP3 H +ATOM 27419 H2 TIP3 1051 -2.768 -12.264 31.933 1.00 0.00 TIP3 H +ATOM 27420 OH2 TIP3 1052 -7.286 -13.574 34.557 1.00 0.00 TIP3 O +ATOM 27421 H1 TIP3 1052 -7.300 -12.718 35.008 1.00 0.00 TIP3 H +ATOM 27422 H2 TIP3 1052 -7.935 -13.341 33.847 1.00 0.00 TIP3 H +ATOM 27423 OH2 TIP3 1053 -8.861 -6.685 31.662 1.00 0.00 TIP3 O +ATOM 27424 H1 TIP3 1053 -9.132 -6.150 32.418 1.00 0.00 TIP3 H +ATOM 27425 H2 TIP3 1053 -9.051 -7.593 32.031 1.00 0.00 TIP3 H +ATOM 27426 OH2 TIP3 1054 -14.341 -7.902 35.687 1.00 0.00 TIP3 O +ATOM 27427 H1 TIP3 1054 -14.805 -7.180 36.156 1.00 0.00 TIP3 H +ATOM 27428 H2 TIP3 1054 -14.983 -8.131 34.975 1.00 0.00 TIP3 H +ATOM 27429 OH2 TIP3 1055 -17.446 -11.827 34.830 1.00 0.00 TIP3 O +ATOM 27430 H1 TIP3 1055 -17.293 -11.116 35.482 1.00 0.00 TIP3 H +ATOM 27431 H2 TIP3 1055 -18.367 -11.648 34.627 1.00 0.00 TIP3 H +ATOM 27432 OH2 TIP3 1056 -16.077 -5.903 36.404 1.00 0.00 TIP3 O +ATOM 27433 H1 TIP3 1056 -16.174 -5.961 35.436 1.00 0.00 TIP3 H +ATOM 27434 H2 TIP3 1056 -16.996 -6.053 36.702 1.00 0.00 TIP3 H +ATOM 27435 OH2 TIP3 1057 -20.515 -9.632 33.847 1.00 0.00 TIP3 O +ATOM 27436 H1 TIP3 1057 -20.979 -9.699 33.002 1.00 0.00 TIP3 H +ATOM 27437 H2 TIP3 1057 -20.447 -10.572 34.096 1.00 0.00 TIP3 H +ATOM 27438 OH2 TIP3 1058 -20.791 -6.948 30.645 1.00 0.00 TIP3 O +ATOM 27439 H1 TIP3 1058 -19.827 -6.976 30.554 1.00 0.00 TIP3 H +ATOM 27440 H2 TIP3 1058 -20.895 -6.098 31.100 1.00 0.00 TIP3 H +ATOM 27441 OH2 TIP3 1059 -2.570 -6.254 36.229 1.00 0.00 TIP3 O +ATOM 27442 H1 TIP3 1059 -2.643 -7.223 36.276 1.00 0.00 TIP3 H +ATOM 27443 H2 TIP3 1059 -3.382 -5.949 36.676 1.00 0.00 TIP3 H +ATOM 27444 OH2 TIP3 1060 -11.605 -6.612 35.131 1.00 0.00 TIP3 O +ATOM 27445 H1 TIP3 1060 -11.591 -5.800 35.669 1.00 0.00 TIP3 H +ATOM 27446 H2 TIP3 1060 -12.420 -7.072 35.407 1.00 0.00 TIP3 H +ATOM 27447 OH2 TIP3 1061 -8.262 -3.892 21.859 1.00 0.00 TIP3 O +ATOM 27448 H1 TIP3 1061 -7.574 -4.447 21.484 1.00 0.00 TIP3 H +ATOM 27449 H2 TIP3 1061 -8.009 -3.823 22.795 1.00 0.00 TIP3 H +ATOM 27450 OH2 TIP3 1062 -5.455 -14.759 36.815 1.00 0.00 TIP3 O +ATOM 27451 H1 TIP3 1062 -5.877 -14.298 36.071 1.00 0.00 TIP3 H +ATOM 27452 H2 TIP3 1062 -5.429 -15.665 36.474 1.00 0.00 TIP3 H +ATOM 27453 OH2 TIP3 1063 -18.284 -8.285 34.802 1.00 0.00 TIP3 O +ATOM 27454 H1 TIP3 1063 -18.087 -8.680 35.675 1.00 0.00 TIP3 H +ATOM 27455 H2 TIP3 1063 -19.128 -8.706 34.551 1.00 0.00 TIP3 H +ATOM 27456 OH2 TIP3 1064 -15.589 -19.849 30.724 1.00 0.00 TIP3 O +ATOM 27457 H1 TIP3 1064 -16.487 -19.998 30.367 1.00 0.00 TIP3 H +ATOM 27458 H2 TIP3 1064 -15.709 -19.012 31.198 1.00 0.00 TIP3 H +ATOM 27459 OH2 TIP3 1065 -10.969 -20.416 34.465 1.00 0.00 TIP3 O +ATOM 27460 H1 TIP3 1065 -10.665 -20.873 35.252 1.00 0.00 TIP3 H +ATOM 27461 H2 TIP3 1065 -11.956 -20.419 34.424 1.00 0.00 TIP3 H +ATOM 27462 OH2 TIP3 1066 -7.587 -16.283 35.025 1.00 0.00 TIP3 O +ATOM 27463 H1 TIP3 1066 -8.253 -16.575 35.694 1.00 0.00 TIP3 H +ATOM 27464 H2 TIP3 1066 -7.908 -15.430 34.689 1.00 0.00 TIP3 H +ATOM 27465 OH2 TIP3 1067 -15.564 -14.874 32.064 1.00 0.00 TIP3 O +ATOM 27466 H1 TIP3 1067 -16.291 -14.878 32.717 1.00 0.00 TIP3 H +ATOM 27467 H2 TIP3 1067 -15.566 -13.970 31.740 1.00 0.00 TIP3 H +ATOM 27468 OH2 TIP3 1068 -10.950 -13.996 37.223 1.00 0.00 TIP3 O +ATOM 27469 H1 TIP3 1068 -11.490 -14.825 37.313 1.00 0.00 TIP3 H +ATOM 27470 H2 TIP3 1068 -10.066 -14.324 37.432 1.00 0.00 TIP3 H +ATOM 27471 OH2 TIP3 1069 -8.883 -14.699 28.442 1.00 0.00 TIP3 O +ATOM 27472 H1 TIP3 1069 -9.275 -14.169 27.736 1.00 0.00 TIP3 H +ATOM 27473 H2 TIP3 1069 -8.935 -15.595 28.060 1.00 0.00 TIP3 H +ATOM 27474 OH2 TIP3 1070 -17.952 -14.628 33.635 1.00 0.00 TIP3 O +ATOM 27475 H1 TIP3 1070 -17.716 -14.260 34.503 1.00 0.00 TIP3 H +ATOM 27476 H2 TIP3 1070 -18.245 -15.522 33.880 1.00 0.00 TIP3 H +ATOM 27477 OH2 TIP3 1071 -21.198 -17.566 27.694 1.00 0.00 TIP3 O +ATOM 27478 H1 TIP3 1071 -20.518 -17.634 28.394 1.00 0.00 TIP3 H +ATOM 27479 H2 TIP3 1071 -20.740 -17.889 26.893 1.00 0.00 TIP3 H +ATOM 27480 OH2 TIP3 1072 -20.014 -16.803 22.959 1.00 0.00 TIP3 O +ATOM 27481 H1 TIP3 1072 -19.430 -16.210 22.446 1.00 0.00 TIP3 H +ATOM 27482 H2 TIP3 1072 -20.621 -16.158 23.375 1.00 0.00 TIP3 H +ATOM 27483 OH2 TIP3 1073 -9.642 -13.273 33.090 1.00 0.00 TIP3 O +ATOM 27484 H1 TIP3 1073 -9.444 -13.912 32.372 1.00 0.00 TIP3 H +ATOM 27485 H2 TIP3 1073 -10.309 -13.742 33.625 1.00 0.00 TIP3 H +ATOM 27486 OH2 TIP3 1074 -13.008 -17.076 27.884 1.00 0.00 TIP3 O +ATOM 27487 H1 TIP3 1074 -13.913 -17.273 28.174 1.00 0.00 TIP3 H +ATOM 27488 H2 TIP3 1074 -12.480 -17.451 28.620 1.00 0.00 TIP3 H +ATOM 27489 OH2 TIP3 1075 -8.389 -17.762 31.049 1.00 0.00 TIP3 O +ATOM 27490 H1 TIP3 1075 -9.095 -17.945 31.720 1.00 0.00 TIP3 H +ATOM 27491 H2 TIP3 1075 -8.915 -18.164 30.333 1.00 0.00 TIP3 H +ATOM 27492 OH2 TIP3 1076 -5.388 -2.329 37.474 1.00 0.00 TIP3 O +ATOM 27493 H1 TIP3 1076 -5.138 -1.948 36.608 1.00 0.00 TIP3 H +ATOM 27494 H2 TIP3 1076 -4.632 -1.982 37.982 1.00 0.00 TIP3 H +ATOM 27495 OH2 TIP3 1077 -17.717 -9.845 36.989 1.00 0.00 TIP3 O +ATOM 27496 H1 TIP3 1077 -16.974 -9.618 37.578 1.00 0.00 TIP3 H +ATOM 27497 H2 TIP3 1077 -18.457 -9.799 37.627 1.00 0.00 TIP3 H +ATOM 27498 OH2 TIP3 1078 -13.121 -16.088 32.161 1.00 0.00 TIP3 O +ATOM 27499 H1 TIP3 1078 -13.888 -15.512 32.314 1.00 0.00 TIP3 H +ATOM 27500 H2 TIP3 1078 -12.469 -15.766 32.809 1.00 0.00 TIP3 H +ATOM 27501 OH2 TIP3 1079 -5.296 -10.621 32.697 1.00 0.00 TIP3 O +ATOM 27502 H1 TIP3 1079 -4.749 -10.194 32.005 1.00 0.00 TIP3 H +ATOM 27503 H2 TIP3 1079 -6.158 -10.654 32.230 1.00 0.00 TIP3 H +ATOM 27504 OH2 TIP3 1080 -8.514 -16.997 21.979 1.00 0.00 TIP3 O +ATOM 27505 H1 TIP3 1080 -9.470 -16.945 21.860 1.00 0.00 TIP3 H +ATOM 27506 H2 TIP3 1080 -8.352 -16.143 22.403 1.00 0.00 TIP3 H +ATOM 27507 OH2 TIP3 1081 -10.564 -9.334 35.883 1.00 0.00 TIP3 O +ATOM 27508 H1 TIP3 1081 -11.200 -10.056 35.778 1.00 0.00 TIP3 H +ATOM 27509 H2 TIP3 1081 -11.003 -8.787 35.202 1.00 0.00 TIP3 H +ATOM 27510 OH2 TIP3 1082 -7.848 -15.036 23.821 1.00 0.00 TIP3 O +ATOM 27511 H1 TIP3 1082 -6.924 -15.282 23.952 1.00 0.00 TIP3 H +ATOM 27512 H2 TIP3 1082 -7.792 -14.356 23.138 1.00 0.00 TIP3 H +ATOM 27513 OH2 TIP3 1083 -17.330 -10.503 29.612 1.00 0.00 TIP3 O +ATOM 27514 H1 TIP3 1083 -16.609 -10.617 28.982 1.00 0.00 TIP3 H +ATOM 27515 H2 TIP3 1083 -17.316 -11.316 30.147 1.00 0.00 TIP3 H +ATOM 27516 OH2 TIP3 1084 -20.555 -12.066 35.059 1.00 0.00 TIP3 O +ATOM 27517 H1 TIP3 1084 -20.054 -12.556 35.740 1.00 0.00 TIP3 H +ATOM 27518 H2 TIP3 1084 -20.795 -12.750 34.412 1.00 0.00 TIP3 H +ATOM 27519 OH2 TIP3 1085 -13.337 -12.545 37.068 1.00 0.00 TIP3 O +ATOM 27520 H1 TIP3 1085 -13.726 -12.882 36.248 1.00 0.00 TIP3 H +ATOM 27521 H2 TIP3 1085 -12.431 -12.906 37.018 1.00 0.00 TIP3 H +ATOM 27522 OH2 TIP3 1086 -8.582 -7.081 35.037 1.00 0.00 TIP3 O +ATOM 27523 H1 TIP3 1086 -9.499 -7.168 34.721 1.00 0.00 TIP3 H +ATOM 27524 H2 TIP3 1086 -8.809 -6.968 35.972 1.00 0.00 TIP3 H +ATOM 27525 OH2 TIP3 1087 -3.018 -9.132 36.226 1.00 0.00 TIP3 O +ATOM 27526 H1 TIP3 1087 -3.878 -9.013 35.776 1.00 0.00 TIP3 H +ATOM 27527 H2 TIP3 1087 -2.427 -9.204 35.436 1.00 0.00 TIP3 H +ATOM 27528 OH2 TIP3 1088 -7.517 -11.367 30.979 1.00 0.00 TIP3 O +ATOM 27529 H1 TIP3 1088 -8.455 -11.563 30.809 1.00 0.00 TIP3 H +ATOM 27530 H2 TIP3 1088 -7.088 -12.117 30.519 1.00 0.00 TIP3 H +ATOM 27531 OH2 TIP3 1089 -13.127 -5.171 32.980 1.00 0.00 TIP3 O +ATOM 27532 H1 TIP3 1089 -12.618 -4.399 32.694 1.00 0.00 TIP3 H +ATOM 27533 H2 TIP3 1089 -12.505 -5.576 33.623 1.00 0.00 TIP3 H +ATOM 27534 OH2 TIP3 1090 -9.248 -9.088 32.739 1.00 0.00 TIP3 O +ATOM 27535 H1 TIP3 1090 -9.996 -9.364 33.308 1.00 0.00 TIP3 H +ATOM 27536 H2 TIP3 1090 -9.003 -9.940 32.354 1.00 0.00 TIP3 H +ATOM 27537 OH2 TIP3 1091 -6.826 -4.624 35.135 1.00 0.00 TIP3 O +ATOM 27538 H1 TIP3 1091 -7.503 -5.114 34.619 1.00 0.00 TIP3 H +ATOM 27539 H2 TIP3 1091 -6.620 -3.946 34.449 1.00 0.00 TIP3 H +ATOM 27540 OH2 TIP3 1092 -18.693 -17.372 34.468 1.00 0.00 TIP3 O +ATOM 27541 H1 TIP3 1092 -19.604 -17.036 34.449 1.00 0.00 TIP3 H +ATOM 27542 H2 TIP3 1092 -18.800 -18.231 34.911 1.00 0.00 TIP3 H +ATOM 27543 OH2 TIP3 1093 -19.107 -5.611 32.880 1.00 0.00 TIP3 O +ATOM 27544 H1 TIP3 1093 -18.778 -6.519 32.904 1.00 0.00 TIP3 H +ATOM 27545 H2 TIP3 1093 -18.842 -5.294 33.751 1.00 0.00 TIP3 H +ATOM 27546 OH2 TIP3 1094 -9.952 -17.217 33.873 1.00 0.00 TIP3 O +ATOM 27547 H1 TIP3 1094 -9.069 -17.526 34.082 1.00 0.00 TIP3 H +ATOM 27548 H2 TIP3 1094 -10.366 -18.059 33.558 1.00 0.00 TIP3 H +ATOM 27549 OH2 TIP3 1095 -9.134 -18.102 24.513 1.00 0.00 TIP3 O +ATOM 27550 H1 TIP3 1095 -9.006 -17.536 23.736 1.00 0.00 TIP3 H +ATOM 27551 H2 TIP3 1095 -8.689 -17.587 25.206 1.00 0.00 TIP3 H +ATOM 27552 OH2 TIP3 1096 -12.007 -16.355 25.327 1.00 0.00 TIP3 O +ATOM 27553 H1 TIP3 1096 -11.311 -15.688 25.308 1.00 0.00 TIP3 H +ATOM 27554 H2 TIP3 1096 -12.288 -16.377 26.264 1.00 0.00 TIP3 H +ATOM 27555 OH2 TIP3 1097 -11.467 -15.122 34.554 1.00 0.00 TIP3 O +ATOM 27556 H1 TIP3 1097 -11.357 -14.724 35.419 1.00 0.00 TIP3 H +ATOM 27557 H2 TIP3 1097 -10.849 -15.899 34.524 1.00 0.00 TIP3 H +ATOM 27558 OH2 TIP3 1098 -11.201 -19.241 26.121 1.00 0.00 TIP3 O +ATOM 27559 H1 TIP3 1098 -11.455 -18.644 26.861 1.00 0.00 TIP3 H +ATOM 27560 H2 TIP3 1098 -10.487 -18.698 25.728 1.00 0.00 TIP3 H +ATOM 27561 OH2 TIP3 1099 -5.286 -17.417 35.386 1.00 0.00 TIP3 O +ATOM 27562 H1 TIP3 1099 -6.190 -17.029 35.284 1.00 0.00 TIP3 H +ATOM 27563 H2 TIP3 1099 -4.990 -17.414 34.458 1.00 0.00 TIP3 H +ATOM 27564 OH2 TIP3 1100 -6.643 -13.588 29.468 1.00 0.00 TIP3 O +ATOM 27565 H1 TIP3 1100 -7.467 -14.014 29.144 1.00 0.00 TIP3 H +ATOM 27566 H2 TIP3 1100 -6.148 -14.310 29.910 1.00 0.00 TIP3 H +ATOM 27567 OH2 TIP3 1101 -18.960 -15.001 21.135 1.00 0.00 TIP3 O +ATOM 27568 H1 TIP3 1101 -18.915 -14.031 21.235 1.00 0.00 TIP3 H +ATOM 27569 H2 TIP3 1101 -19.830 -15.163 20.771 1.00 0.00 TIP3 H +ATOM 27570 OH2 TIP3 1102 -5.613 -4.298 31.003 1.00 0.00 TIP3 O +ATOM 27571 H1 TIP3 1102 -5.717 -3.631 30.293 1.00 0.00 TIP3 H +ATOM 27572 H2 TIP3 1102 -4.652 -4.300 31.150 1.00 0.00 TIP3 H +ATOM 27573 OH2 TIP3 1103 -18.133 -20.199 29.888 1.00 0.00 TIP3 O +ATOM 27574 H1 TIP3 1103 -18.261 -20.207 28.910 1.00 0.00 TIP3 H +ATOM 27575 H2 TIP3 1103 -18.505 -21.080 30.114 1.00 0.00 TIP3 H +ATOM 27576 OH2 TIP3 1104 -20.011 -3.656 37.279 1.00 0.00 TIP3 O +ATOM 27577 H1 TIP3 1104 -19.368 -3.806 38.000 1.00 0.00 TIP3 H +ATOM 27578 H2 TIP3 1104 -20.346 -4.552 37.108 1.00 0.00 TIP3 H +ATOM 27579 OH2 TIP3 1105 -15.223 -4.741 38.868 1.00 0.00 TIP3 O +ATOM 27580 H1 TIP3 1105 -14.487 -5.250 39.224 1.00 0.00 TIP3 H +ATOM 27581 H2 TIP3 1105 -15.270 -5.031 37.938 1.00 0.00 TIP3 H +ATOM 27582 OH2 TIP3 1106 -8.677 -6.492 37.598 1.00 0.00 TIP3 O +ATOM 27583 H1 TIP3 1106 -9.208 -7.293 37.848 1.00 0.00 TIP3 H +ATOM 27584 H2 TIP3 1106 -8.026 -6.462 38.311 1.00 0.00 TIP3 H +ATOM 27585 OH2 TIP3 1107 -20.116 -9.907 38.321 1.00 0.00 TIP3 O +ATOM 27586 H1 TIP3 1107 -19.855 -10.750 37.928 1.00 0.00 TIP3 H +ATOM 27587 H2 TIP3 1107 -20.771 -9.569 37.679 1.00 0.00 TIP3 H +ATOM 27588 OH2 TIP3 1108 -13.326 -9.879 37.669 1.00 0.00 TIP3 O +ATOM 27589 H1 TIP3 1108 -13.597 -9.527 36.792 1.00 0.00 TIP3 H +ATOM 27590 H2 TIP3 1108 -13.293 -10.849 37.506 1.00 0.00 TIP3 H +ATOM 27591 OH2 TIP3 1109 -7.632 -10.001 35.276 1.00 0.00 TIP3 O +ATOM 27592 H1 TIP3 1109 -6.894 -9.445 34.970 1.00 0.00 TIP3 H +ATOM 27593 H2 TIP3 1109 -8.375 -9.405 35.061 1.00 0.00 TIP3 H +ATOM 27594 OH2 TIP3 1110 -19.206 -12.716 37.704 1.00 0.00 TIP3 O +ATOM 27595 H1 TIP3 1110 -18.566 -13.437 37.596 1.00 0.00 TIP3 H +ATOM 27596 H2 TIP3 1110 -19.184 -12.539 38.661 1.00 0.00 TIP3 H +ATOM 27597 OH2 TIP3 1111 -15.294 -13.716 35.045 1.00 0.00 TIP3 O +ATOM 27598 H1 TIP3 1111 -15.847 -12.943 35.223 1.00 0.00 TIP3 H +ATOM 27599 H2 TIP3 1111 -14.766 -13.384 34.291 1.00 0.00 TIP3 H +ATOM 27600 OH2 TIP3 1112 -10.185 -10.930 38.377 1.00 0.00 TIP3 O +ATOM 27601 H1 TIP3 1112 -9.312 -11.062 37.973 1.00 0.00 TIP3 H +ATOM 27602 H2 TIP3 1112 -10.576 -11.795 38.578 1.00 0.00 TIP3 H +ATOM 27603 OH2 TIP3 1113 -14.771 -16.338 36.034 1.00 0.00 TIP3 O +ATOM 27604 H1 TIP3 1113 -14.636 -17.017 35.341 1.00 0.00 TIP3 H +ATOM 27605 H2 TIP3 1113 -14.849 -15.518 35.510 1.00 0.00 TIP3 H +ATOM 27606 OH2 TIP3 1114 -14.396 -17.907 33.632 1.00 0.00 TIP3 O +ATOM 27607 H1 TIP3 1114 -13.838 -17.499 32.921 1.00 0.00 TIP3 H +ATOM 27608 H2 TIP3 1114 -15.273 -17.961 33.201 1.00 0.00 TIP3 H +ATOM 27609 OH2 TIP3 1115 -13.110 -12.849 33.536 1.00 0.00 TIP3 O +ATOM 27610 H1 TIP3 1115 -12.171 -12.692 33.351 1.00 0.00 TIP3 H +ATOM 27611 H2 TIP3 1115 -13.263 -11.883 33.642 1.00 0.00 TIP3 H +ATOM 27612 OH2 TIP3 1116 -8.359 -14.827 38.765 1.00 0.00 TIP3 O +ATOM 27613 H1 TIP3 1116 -8.209 -15.787 38.675 1.00 0.00 TIP3 H +ATOM 27614 H2 TIP3 1116 -7.448 -14.490 38.685 1.00 0.00 TIP3 H +ATOM 27615 OH2 TIP3 1117 -7.124 -11.854 37.097 1.00 0.00 TIP3 O +ATOM 27616 H1 TIP3 1117 -7.410 -11.225 36.381 1.00 0.00 TIP3 H +ATOM 27617 H2 TIP3 1117 -6.178 -11.959 36.831 1.00 0.00 TIP3 H +ATOM 27618 OH2 TIP3 1118 -16.382 -15.073 38.002 1.00 0.00 TIP3 O +ATOM 27619 H1 TIP3 1118 -17.117 -15.687 37.822 1.00 0.00 TIP3 H +ATOM 27620 H2 TIP3 1118 -15.712 -15.416 37.379 1.00 0.00 TIP3 H +ATOM 27621 OH2 TIP3 1119 -13.645 -20.499 34.045 1.00 0.00 TIP3 O +ATOM 27622 H1 TIP3 1119 -13.721 -19.534 33.881 1.00 0.00 TIP3 H +ATOM 27623 H2 TIP3 1119 -14.313 -20.824 33.430 1.00 0.00 TIP3 H +ATOM 27624 OH2 TIP3 1120 -12.373 -16.130 37.669 1.00 0.00 TIP3 O +ATOM 27625 H1 TIP3 1120 -12.708 -16.469 38.525 1.00 0.00 TIP3 H +ATOM 27626 H2 TIP3 1120 -13.113 -16.381 37.089 1.00 0.00 TIP3 H +ATOM 27627 OH2 TIP3 1121 -9.604 -16.924 36.881 1.00 0.00 TIP3 O +ATOM 27628 H1 TIP3 1121 -10.564 -17.023 36.792 1.00 0.00 TIP3 H +ATOM 27629 H2 TIP3 1121 -9.382 -17.718 37.411 1.00 0.00 TIP3 H +ATOM 27630 OH2 TIP3 1122 -8.068 -18.397 38.609 1.00 0.00 TIP3 O +ATOM 27631 H1 TIP3 1122 -8.091 -19.375 38.641 1.00 0.00 TIP3 H +ATOM 27632 H2 TIP3 1122 -8.279 -18.126 39.521 1.00 0.00 TIP3 H +ATOM 27633 OH2 TIP3 1123 -18.291 -17.118 37.792 1.00 0.00 TIP3 O +ATOM 27634 H1 TIP3 1123 -18.037 -17.850 37.196 1.00 0.00 TIP3 H +ATOM 27635 H2 TIP3 1123 -18.355 -17.575 38.655 1.00 0.00 TIP3 H +ATOM 27636 OH2 TIP3 1124 -13.451 -21.096 36.740 1.00 0.00 TIP3 O +ATOM 27637 H1 TIP3 1124 -12.768 -21.798 36.721 1.00 0.00 TIP3 H +ATOM 27638 H2 TIP3 1124 -13.527 -20.955 35.769 1.00 0.00 TIP3 H +ATOM 27639 OH2 TIP3 1125 -13.037 -19.491 38.884 1.00 0.00 TIP3 O +ATOM 27640 H1 TIP3 1125 -13.217 -19.986 38.044 1.00 0.00 TIP3 H +ATOM 27641 H2 TIP3 1125 -13.601 -18.701 38.775 1.00 0.00 TIP3 H +ATOM 27642 OH2 TIP3 1126 -21.299 -2.630 26.429 1.00 0.00 TIP3 O +ATOM 27643 H1 TIP3 1126 -21.954 -3.165 25.985 1.00 0.00 TIP3 H +ATOM 27644 H2 TIP3 1126 -20.944 -3.256 27.099 1.00 0.00 TIP3 H +ATOM 27645 OH2 TIP3 1127 -20.434 -4.441 28.332 1.00 0.00 TIP3 O +ATOM 27646 H1 TIP3 1127 -20.735 -5.343 28.492 1.00 0.00 TIP3 H +ATOM 27647 H2 TIP3 1127 -20.101 -4.186 29.211 1.00 0.00 TIP3 H +ATOM 27648 OH2 TIP3 1128 -2.807 -3.780 31.275 1.00 0.00 TIP3 O +ATOM 27649 H1 TIP3 1128 -2.995 -3.445 32.157 1.00 0.00 TIP3 H +ATOM 27650 H2 TIP3 1128 -2.295 -3.073 30.852 1.00 0.00 TIP3 H +ATOM 27651 OH2 TIP3 1129 -3.320 -4.141 34.188 1.00 0.00 TIP3 O +ATOM 27652 H1 TIP3 1129 -3.835 -4.880 33.787 1.00 0.00 TIP3 H +ATOM 27653 H2 TIP3 1129 -2.964 -4.584 34.978 1.00 0.00 TIP3 H +ATOM 27654 OH2 TIP3 1130 -4.807 -8.548 39.151 1.00 0.00 TIP3 O +ATOM 27655 H1 TIP3 1130 -5.692 -8.555 39.563 1.00 0.00 TIP3 H +ATOM 27656 H2 TIP3 1130 -4.365 -7.779 39.566 1.00 0.00 TIP3 H +ATOM 27657 OH2 TIP3 1131 -3.144 -12.040 26.113 1.00 0.00 TIP3 O +ATOM 27658 H1 TIP3 1131 -3.953 -12.433 26.485 1.00 0.00 TIP3 H +ATOM 27659 H2 TIP3 1131 -2.636 -11.872 26.921 1.00 0.00 TIP3 H +ATOM 27660 OH2 TIP3 1132 -3.469 -9.316 31.147 1.00 0.00 TIP3 O +ATOM 27661 H1 TIP3 1132 -2.646 -9.701 30.803 1.00 0.00 TIP3 H +ATOM 27662 H2 TIP3 1132 -3.309 -8.366 30.982 1.00 0.00 TIP3 H +ATOM 27663 OH2 TIP3 1133 -4.884 -6.412 33.466 1.00 0.00 TIP3 O +ATOM 27664 H1 TIP3 1133 -5.617 -6.028 33.958 1.00 0.00 TIP3 H +ATOM 27665 H2 TIP3 1133 -5.381 -6.764 32.685 1.00 0.00 TIP3 H +ATOM 27666 OH2 TIP3 1134 -5.388 -13.554 26.733 1.00 0.00 TIP3 O +ATOM 27667 H1 TIP3 1134 -5.564 -14.490 26.814 1.00 0.00 TIP3 H +ATOM 27668 H2 TIP3 1134 -5.670 -13.274 27.626 1.00 0.00 TIP3 H +ATOM 27669 OH2 TIP3 1135 -20.336 -11.452 30.766 1.00 0.00 TIP3 O +ATOM 27670 H1 TIP3 1135 -20.028 -11.522 29.838 1.00 0.00 TIP3 H +ATOM 27671 H2 TIP3 1135 -19.466 -11.591 31.209 1.00 0.00 TIP3 H +ATOM 27672 OH2 TIP3 1136 -4.507 -11.519 36.523 1.00 0.00 TIP3 O +ATOM 27673 H1 TIP3 1136 -3.898 -12.299 36.562 1.00 0.00 TIP3 H +ATOM 27674 H2 TIP3 1136 -3.868 -10.784 36.446 1.00 0.00 TIP3 H +ATOM 27675 OH2 TIP3 1137 -3.059 -13.679 37.077 1.00 0.00 TIP3 O +ATOM 27676 H1 TIP3 1137 -3.926 -14.103 36.951 1.00 0.00 TIP3 H +ATOM 27677 H2 TIP3 1137 -2.439 -14.429 37.040 1.00 0.00 TIP3 H +ATOM 27678 OH2 TIP3 1138 -5.045 -15.389 30.686 1.00 0.00 TIP3 O +ATOM 27679 H1 TIP3 1138 -4.089 -15.146 30.650 1.00 0.00 TIP3 H +ATOM 27680 H2 TIP3 1138 -5.228 -15.222 31.622 1.00 0.00 TIP3 H +ATOM 27681 OH2 TIP3 1139 -4.990 -14.660 33.476 1.00 0.00 TIP3 O +ATOM 27682 H1 TIP3 1139 -5.883 -14.363 33.752 1.00 0.00 TIP3 H +ATOM 27683 H2 TIP3 1139 -4.562 -13.815 33.207 1.00 0.00 TIP3 H +ATOM 27684 OH2 TIP3 1140 -20.693 -16.162 37.037 1.00 0.00 TIP3 O +ATOM 27685 H1 TIP3 1140 -19.751 -16.416 37.146 1.00 0.00 TIP3 H +ATOM 27686 H2 TIP3 1140 -21.148 -17.028 37.180 1.00 0.00 TIP3 H +ATOM 27687 OH2 TIP3 1141 -2.750 -20.517 38.742 1.00 0.00 TIP3 O +ATOM 27688 H1 TIP3 1141 -2.345 -21.241 38.234 1.00 0.00 TIP3 H +ATOM 27689 H2 TIP3 1141 -2.621 -19.752 38.150 1.00 0.00 TIP3 H +ATOM 27690 OH2 TIP3 1142 -5.019 -18.622 25.225 1.00 0.00 TIP3 O +ATOM 27691 H1 TIP3 1142 -4.803 -19.029 26.097 1.00 0.00 TIP3 H +ATOM 27692 H2 TIP3 1142 -5.662 -19.273 24.860 1.00 0.00 TIP3 H +ATOM 27693 OH2 TIP3 1143 -19.530 -17.797 29.818 1.00 0.00 TIP3 O +ATOM 27694 H1 TIP3 1143 -19.094 -18.648 30.031 1.00 0.00 TIP3 H +ATOM 27695 H2 TIP3 1143 -18.958 -17.138 30.234 1.00 0.00 TIP3 H +ATOM 27696 OH2 TIP3 1144 -21.293 -14.734 30.808 1.00 0.00 TIP3 O +ATOM 27697 H1 TIP3 1144 -20.692 -15.111 30.137 1.00 0.00 TIP3 H +ATOM 27698 H2 TIP3 1144 -20.726 -14.026 31.133 1.00 0.00 TIP3 H +ATOM 27699 OH2 TIP3 1145 -3.201 -18.456 37.108 1.00 0.00 TIP3 O +ATOM 27700 H1 TIP3 1145 -4.138 -18.179 37.095 1.00 0.00 TIP3 H +ATOM 27701 H2 TIP3 1145 -3.221 -19.020 36.317 1.00 0.00 TIP3 H +ATOM 27702 OH2 TIP3 1146 -20.955 -18.552 24.890 1.00 0.00 TIP3 O +ATOM 27703 H1 TIP3 1146 -21.894 -18.393 24.725 1.00 0.00 TIP3 H +ATOM 27704 H2 TIP3 1146 -20.515 -18.073 24.171 1.00 0.00 TIP3 H +ATOM 27705 OH2 TIP3 1147 -6.151 -3.459 26.842 1.00 0.00 TIP3 O +ATOM 27706 H1 TIP3 1147 -5.532 -3.965 26.307 1.00 0.00 TIP3 H +ATOM 27707 H2 TIP3 1147 -5.612 -3.081 27.551 1.00 0.00 TIP3 H +ATOM 27708 OH2 TIP3 1148 -20.952 -19.908 33.215 1.00 0.00 TIP3 O +ATOM 27709 H1 TIP3 1148 -21.625 -20.093 33.891 1.00 0.00 TIP3 H +ATOM 27710 H2 TIP3 1148 -21.415 -19.246 32.665 1.00 0.00 TIP3 H +ATOM 27711 OH2 TIP3 1149 -18.693 -6.755 37.365 1.00 0.00 TIP3 O +ATOM 27712 H1 TIP3 1149 -19.539 -6.553 36.927 1.00 0.00 TIP3 H +ATOM 27713 H2 TIP3 1149 -18.950 -6.799 38.288 1.00 0.00 TIP3 H +ATOM 27714 OH2 TIP3 1150 -15.820 -5.675 33.639 1.00 0.00 TIP3 O +ATOM 27715 H1 TIP3 1150 -16.089 -4.777 33.391 1.00 0.00 TIP3 H +ATOM 27716 H2 TIP3 1150 -14.876 -5.610 33.387 1.00 0.00 TIP3 H +ATOM 27717 OH2 TIP3 1151 -11.510 -4.269 36.570 1.00 0.00 TIP3 O +ATOM 27718 H1 TIP3 1151 -11.404 -4.656 37.457 1.00 0.00 TIP3 H +ATOM 27719 H2 TIP3 1151 -10.610 -3.967 36.305 1.00 0.00 TIP3 H +ATOM 27720 OH2 TIP3 1152 -9.202 -3.118 36.011 1.00 0.00 TIP3 O +ATOM 27721 H1 TIP3 1152 -8.439 -3.471 35.530 1.00 0.00 TIP3 H +ATOM 27722 H2 TIP3 1152 -8.812 -2.418 36.574 1.00 0.00 TIP3 H +ATOM 27723 OH2 TIP3 1153 -4.124 -20.393 35.032 1.00 0.00 TIP3 O +ATOM 27724 H1 TIP3 1153 -4.920 -20.047 34.603 1.00 0.00 TIP3 H +ATOM 27725 H2 TIP3 1153 -3.983 -21.228 34.529 1.00 0.00 TIP3 H +ATOM 27726 OH2 TIP3 1154 -18.377 -2.444 33.627 1.00 0.00 TIP3 O +ATOM 27727 H1 TIP3 1154 -19.134 -1.967 33.263 1.00 0.00 TIP3 H +ATOM 27728 H2 TIP3 1154 -18.657 -2.623 34.536 1.00 0.00 TIP3 H +ATOM 27729 OH2 TIP3 1155 -15.904 -2.927 32.716 1.00 0.00 TIP3 O +ATOM 27730 H1 TIP3 1155 -16.802 -2.754 33.092 1.00 0.00 TIP3 H +ATOM 27731 H2 TIP3 1155 -15.922 -2.295 31.975 1.00 0.00 TIP3 H +ATOM 27732 OH2 TIP3 1156 -11.244 -2.988 31.910 1.00 0.00 TIP3 O +ATOM 27733 H1 TIP3 1156 -11.676 -2.425 31.250 1.00 0.00 TIP3 H +ATOM 27734 H2 TIP3 1156 -11.091 -2.357 32.648 1.00 0.00 TIP3 H +ATOM 27735 OH2 TIP3 1157 -8.984 -4.201 33.058 1.00 0.00 TIP3 O +ATOM 27736 H1 TIP3 1157 -9.765 -3.938 32.539 1.00 0.00 TIP3 H +ATOM 27737 H2 TIP3 1157 -8.424 -3.428 32.874 1.00 0.00 TIP3 H +ATOM 27738 OH2 TIP3 1158 -6.300 -2.646 33.143 1.00 0.00 TIP3 O +ATOM 27739 H1 TIP3 1158 -6.370 -1.685 32.920 1.00 0.00 TIP3 H +ATOM 27740 H2 TIP3 1158 -6.179 -3.016 32.248 1.00 0.00 TIP3 H +ATOM 27741 OH2 TIP3 1159 -18.929 -3.806 30.647 1.00 0.00 TIP3 O +ATOM 27742 H1 TIP3 1159 -18.989 -4.269 31.506 1.00 0.00 TIP3 H +ATOM 27743 H2 TIP3 1159 -18.122 -4.207 30.237 1.00 0.00 TIP3 H +ATOM 27744 OH2 TIP3 1160 -16.905 -5.066 29.408 1.00 0.00 TIP3 O +ATOM 27745 H1 TIP3 1160 -16.992 -6.029 29.510 1.00 0.00 TIP3 H +ATOM 27746 H2 TIP3 1160 -15.979 -4.904 29.676 1.00 0.00 TIP3 H +ATOM 27747 OH2 TIP3 1161 -14.280 -4.592 30.163 1.00 0.00 TIP3 O +ATOM 27748 H1 TIP3 1161 -14.030 -5.466 29.851 1.00 0.00 TIP3 H +ATOM 27749 H2 TIP3 1161 -14.200 -4.696 31.123 1.00 0.00 TIP3 H +ATOM 27750 OH2 TIP3 1162 -10.944 -19.006 28.839 1.00 0.00 TIP3 O +ATOM 27751 H1 TIP3 1162 -11.351 -19.401 29.639 1.00 0.00 TIP3 H +ATOM 27752 H2 TIP3 1162 -10.196 -19.580 28.724 1.00 0.00 TIP3 H +ATOM 27753 OH2 TIP3 1163 -5.662 -20.995 29.270 1.00 0.00 TIP3 O +ATOM 27754 H1 TIP3 1163 -5.009 -20.389 28.832 1.00 0.00 TIP3 H +ATOM 27755 H2 TIP3 1163 -6.514 -20.537 29.068 1.00 0.00 TIP3 H +ATOM 27756 OH2 TIP3 1164 -3.995 -19.689 27.528 1.00 0.00 TIP3 O +ATOM 27757 H1 TIP3 1164 -3.256 -20.250 27.206 1.00 0.00 TIP3 H +ATOM 27758 H2 TIP3 1164 -3.511 -18.869 27.790 1.00 0.00 TIP3 H +ATOM 27759 OH2 TIP3 1165 -18.442 -20.351 27.179 1.00 0.00 TIP3 O +ATOM 27760 H1 TIP3 1165 -19.193 -20.497 26.577 1.00 0.00 TIP3 H +ATOM 27761 H2 TIP3 1165 -17.947 -21.183 27.034 1.00 0.00 TIP3 H +ATOM 27762 OH2 TIP3 1166 -19.499 -20.575 22.934 1.00 0.00 TIP3 O +ATOM 27763 H1 TIP3 1166 -19.176 -19.917 22.292 1.00 0.00 TIP3 H +ATOM 27764 H2 TIP3 1166 -20.248 -20.102 23.341 1.00 0.00 TIP3 H +ATOM 27765 OH2 TIP3 1167 -13.937 -20.505 26.940 1.00 0.00 TIP3 O +ATOM 27766 H1 TIP3 1167 -13.057 -20.109 26.801 1.00 0.00 TIP3 H +ATOM 27767 H2 TIP3 1167 -13.932 -20.594 27.895 1.00 0.00 TIP3 H +ATOM 27768 OH2 TIP3 1168 -8.171 -20.467 28.544 1.00 0.00 TIP3 O +ATOM 27769 H1 TIP3 1168 -8.322 -20.212 27.621 1.00 0.00 TIP3 H +ATOM 27770 H2 TIP3 1168 -8.708 -21.283 28.621 1.00 0.00 TIP3 H +ATOM 27771 OH2 TIP3 1169 -6.949 -20.312 24.152 1.00 0.00 TIP3 O +ATOM 27772 H1 TIP3 1169 -7.712 -19.710 24.133 1.00 0.00 TIP3 H +ATOM 27773 H2 TIP3 1169 -7.360 -21.172 24.374 1.00 0.00 TIP3 H +ATOM 27774 OH2 TIP3 1170 -17.825 -18.687 21.366 1.00 0.00 TIP3 O +ATOM 27775 H1 TIP3 1170 -17.294 -19.271 20.820 1.00 0.00 TIP3 H +ATOM 27776 H2 TIP3 1170 -17.205 -18.284 21.986 1.00 0.00 TIP3 H +ATOM 27777 OH2 TIP3 1171 -12.782 -18.453 23.703 1.00 0.00 TIP3 O +ATOM 27778 H1 TIP3 1171 -12.545 -18.986 24.477 1.00 0.00 TIP3 H +ATOM 27779 H2 TIP3 1171 -12.741 -17.572 24.132 1.00 0.00 TIP3 H +ATOM 27780 OH2 TIP3 1172 -18.529 -19.821 36.517 1.00 0.00 TIP3 O +ATOM 27781 H1 TIP3 1172 -18.959 -20.588 36.936 1.00 0.00 TIP3 H +ATOM 27782 H2 TIP3 1172 -17.643 -19.844 36.963 1.00 0.00 TIP3 H +ATOM 27783 OH2 TIP3 1173 -16.536 -20.415 38.199 1.00 0.00 TIP3 O +ATOM 27784 H1 TIP3 1173 -15.623 -20.724 38.010 1.00 0.00 TIP3 H +ATOM 27785 H2 TIP3 1173 -16.886 -21.206 38.652 1.00 0.00 TIP3 H +ATOM 27786 OH2 TIP3 1174 -8.169 -21.085 38.358 1.00 0.00 TIP3 O +ATOM 27787 H1 TIP3 1174 -8.128 -21.589 39.190 1.00 0.00 TIP3 H +ATOM 27788 H2 TIP3 1174 -7.245 -21.157 38.038 1.00 0.00 TIP3 H +ATOM 27789 OH2 TIP3 1175 -4.870 -4.944 36.866 1.00 0.00 TIP3 O +ATOM 27790 H1 TIP3 1175 -5.633 -4.967 36.238 1.00 0.00 TIP3 H +ATOM 27791 H2 TIP3 1175 -4.978 -4.008 37.159 1.00 0.00 TIP3 H +ATOM 27792 OH2 TIP3 1176 0.749 -12.295 31.899 1.00 0.00 TIP3 O +ATOM 27793 H1 TIP3 1176 0.767 -12.948 32.627 1.00 0.00 TIP3 H +ATOM 27794 H2 TIP3 1176 1.416 -11.695 32.286 1.00 0.00 TIP3 H +ATOM 27795 OH2 TIP3 1177 1.647 -7.774 30.459 1.00 0.00 TIP3 O +ATOM 27796 H1 TIP3 1177 1.355 -8.672 30.208 1.00 0.00 TIP3 H +ATOM 27797 H2 TIP3 1177 2.605 -7.943 30.596 1.00 0.00 TIP3 H +ATOM 27798 OH2 TIP3 1178 -0.972 -12.064 28.175 1.00 0.00 TIP3 O +ATOM 27799 H1 TIP3 1178 -0.701 -12.899 28.616 1.00 0.00 TIP3 H +ATOM 27800 H2 TIP3 1178 -0.317 -11.943 27.481 1.00 0.00 TIP3 H +ATOM 27801 OH2 TIP3 1179 9.732 -3.829 29.237 1.00 0.00 TIP3 O +ATOM 27802 H1 TIP3 1179 9.932 -4.642 28.726 1.00 0.00 TIP3 H +ATOM 27803 H2 TIP3 1179 8.923 -4.109 29.708 1.00 0.00 TIP3 H +ATOM 27804 OH2 TIP3 1180 6.691 -9.721 30.949 1.00 0.00 TIP3 O +ATOM 27805 H1 TIP3 1180 7.130 -10.136 30.206 1.00 0.00 TIP3 H +ATOM 27806 H2 TIP3 1180 7.430 -9.304 31.451 1.00 0.00 TIP3 H +ATOM 27807 OH2 TIP3 1181 15.318 -17.883 31.658 1.00 0.00 TIP3 O +ATOM 27808 H1 TIP3 1181 15.527 -17.313 32.429 1.00 0.00 TIP3 H +ATOM 27809 H2 TIP3 1181 15.909 -17.486 30.997 1.00 0.00 TIP3 H +ATOM 27810 OH2 TIP3 1182 10.143 -14.995 31.261 1.00 0.00 TIP3 O +ATOM 27811 H1 TIP3 1182 10.002 -15.957 31.333 1.00 0.00 TIP3 H +ATOM 27812 H2 TIP3 1182 9.736 -14.965 30.382 1.00 0.00 TIP3 H +ATOM 27813 OH2 TIP3 1183 2.887 -17.021 28.463 1.00 0.00 TIP3 O +ATOM 27814 H1 TIP3 1183 3.243 -16.237 27.988 1.00 0.00 TIP3 H +ATOM 27815 H2 TIP3 1183 2.678 -17.615 27.738 1.00 0.00 TIP3 H +ATOM 27816 OH2 TIP3 1184 -0.325 -14.556 29.200 1.00 0.00 TIP3 O +ATOM 27817 H1 TIP3 1184 0.290 -15.118 29.706 1.00 0.00 TIP3 H +ATOM 27818 H2 TIP3 1184 -0.172 -14.919 28.317 1.00 0.00 TIP3 H +ATOM 27819 OH2 TIP3 1185 4.810 -12.995 28.595 1.00 0.00 TIP3 O +ATOM 27820 H1 TIP3 1185 5.541 -13.576 28.882 1.00 0.00 TIP3 H +ATOM 27821 H2 TIP3 1185 4.321 -13.622 28.034 1.00 0.00 TIP3 H +ATOM 27822 OH2 TIP3 1186 15.795 -16.523 33.973 1.00 0.00 TIP3 O +ATOM 27823 H1 TIP3 1186 15.195 -15.761 33.772 1.00 0.00 TIP3 H +ATOM 27824 H2 TIP3 1186 15.793 -16.514 34.936 1.00 0.00 TIP3 H +ATOM 27825 OH2 TIP3 1187 1.971 -18.066 32.506 1.00 0.00 TIP3 O +ATOM 27826 H1 TIP3 1187 1.666 -17.497 31.767 1.00 0.00 TIP3 H +ATOM 27827 H2 TIP3 1187 1.296 -17.861 33.194 1.00 0.00 TIP3 H +ATOM 27828 OH2 TIP3 1188 4.409 -10.448 32.672 1.00 0.00 TIP3 O +ATOM 27829 H1 TIP3 1188 3.762 -9.800 33.025 1.00 0.00 TIP3 H +ATOM 27830 H2 TIP3 1188 5.158 -9.864 32.473 1.00 0.00 TIP3 H +ATOM 27831 OH2 TIP3 1189 12.570 -17.689 28.765 1.00 0.00 TIP3 O +ATOM 27832 H1 TIP3 1189 12.268 -18.357 29.385 1.00 0.00 TIP3 H +ATOM 27833 H2 TIP3 1189 13.207 -17.201 29.290 1.00 0.00 TIP3 H +ATOM 27834 OH2 TIP3 1190 1.503 -16.243 30.554 1.00 0.00 TIP3 O +ATOM 27835 H1 TIP3 1190 2.133 -15.562 30.892 1.00 0.00 TIP3 H +ATOM 27836 H2 TIP3 1190 2.038 -16.628 29.813 1.00 0.00 TIP3 H +ATOM 27837 OH2 TIP3 1191 2.909 -8.446 33.535 1.00 0.00 TIP3 O +ATOM 27838 H1 TIP3 1191 2.894 -7.533 33.202 1.00 0.00 TIP3 H +ATOM 27839 H2 TIP3 1191 2.038 -8.524 33.986 1.00 0.00 TIP3 H +ATOM 27840 OH2 TIP3 1192 12.747 -7.163 31.129 1.00 0.00 TIP3 O +ATOM 27841 H1 TIP3 1192 11.765 -7.096 31.178 1.00 0.00 TIP3 H +ATOM 27842 H2 TIP3 1192 12.924 -6.235 30.920 1.00 0.00 TIP3 H +ATOM 27843 OH2 TIP3 1193 12.906 -18.914 32.549 1.00 0.00 TIP3 O +ATOM 27844 H1 TIP3 1193 12.153 -18.319 32.385 1.00 0.00 TIP3 H +ATOM 27845 H2 TIP3 1193 13.597 -18.494 31.996 1.00 0.00 TIP3 H +ATOM 27846 OH2 TIP3 1194 5.824 -20.838 30.071 1.00 0.00 TIP3 O +ATOM 27847 H1 TIP3 1194 5.591 -21.760 29.884 1.00 0.00 TIP3 H +ATOM 27848 H2 TIP3 1194 4.962 -20.424 30.261 1.00 0.00 TIP3 H +ATOM 27849 OH2 TIP3 1195 10.919 -5.475 27.663 1.00 0.00 TIP3 O +ATOM 27850 H1 TIP3 1195 11.327 -6.202 27.213 1.00 0.00 TIP3 H +ATOM 27851 H2 TIP3 1195 11.348 -4.660 27.345 1.00 0.00 TIP3 H +ATOM 27852 OH2 TIP3 1196 13.450 -8.864 34.867 1.00 0.00 TIP3 O +ATOM 27853 H1 TIP3 1196 13.785 -9.515 34.214 1.00 0.00 TIP3 H +ATOM 27854 H2 TIP3 1196 13.836 -8.091 34.412 1.00 0.00 TIP3 H +ATOM 27855 OH2 TIP3 1197 15.587 -12.513 32.786 1.00 0.00 TIP3 O +ATOM 27856 H1 TIP3 1197 14.882 -11.831 32.757 1.00 0.00 TIP3 H +ATOM 27857 H2 TIP3 1197 16.094 -12.245 31.990 1.00 0.00 TIP3 H +ATOM 27858 OH2 TIP3 1198 11.583 -13.561 34.533 1.00 0.00 TIP3 O +ATOM 27859 H1 TIP3 1198 11.557 -12.762 35.082 1.00 0.00 TIP3 H +ATOM 27860 H2 TIP3 1198 10.906 -13.319 33.867 1.00 0.00 TIP3 H +ATOM 27861 OH2 TIP3 1199 4.512 -7.766 30.125 1.00 0.00 TIP3 O +ATOM 27862 H1 TIP3 1199 4.562 -8.083 29.207 1.00 0.00 TIP3 H +ATOM 27863 H2 TIP3 1199 5.371 -8.045 30.484 1.00 0.00 TIP3 H +ATOM 27864 OH2 TIP3 1200 3.597 -12.372 31.006 1.00 0.00 TIP3 O +ATOM 27865 H1 TIP3 1200 4.141 -12.282 30.195 1.00 0.00 TIP3 H +ATOM 27866 H2 TIP3 1200 3.965 -11.685 31.611 1.00 0.00 TIP3 H +ATOM 27867 OH2 TIP3 1201 10.245 -6.745 31.659 1.00 0.00 TIP3 O +ATOM 27868 H1 TIP3 1201 9.639 -6.149 32.134 1.00 0.00 TIP3 H +ATOM 27869 H2 TIP3 1201 9.817 -7.584 31.922 1.00 0.00 TIP3 H +ATOM 27870 OH2 TIP3 1202 4.526 -7.941 35.658 1.00 0.00 TIP3 O +ATOM 27871 H1 TIP3 1202 4.075 -7.245 36.177 1.00 0.00 TIP3 H +ATOM 27872 H2 TIP3 1202 3.885 -8.119 34.936 1.00 0.00 TIP3 H +ATOM 27873 OH2 TIP3 1203 1.275 -11.413 34.456 1.00 0.00 TIP3 O +ATOM 27874 H1 TIP3 1203 1.609 -11.276 35.375 1.00 0.00 TIP3 H +ATOM 27875 H2 TIP3 1203 0.380 -11.694 34.661 1.00 0.00 TIP3 H +ATOM 27876 OH2 TIP3 1204 8.321 -5.684 26.511 1.00 0.00 TIP3 O +ATOM 27877 H1 TIP3 1204 8.557 -5.635 27.446 1.00 0.00 TIP3 H +ATOM 27878 H2 TIP3 1204 7.551 -5.107 26.515 1.00 0.00 TIP3 H +ATOM 27879 OH2 TIP3 1205 2.762 -5.892 36.381 1.00 0.00 TIP3 O +ATOM 27880 H1 TIP3 1205 2.710 -6.006 35.415 1.00 0.00 TIP3 H +ATOM 27881 H2 TIP3 1205 1.862 -6.125 36.685 1.00 0.00 TIP3 H +ATOM 27882 OH2 TIP3 1206 -1.759 -9.620 33.892 1.00 0.00 TIP3 O +ATOM 27883 H1 TIP3 1206 -2.150 -9.726 33.009 1.00 0.00 TIP3 H +ATOM 27884 H2 TIP3 1206 -1.567 -10.563 34.091 1.00 0.00 TIP3 H +ATOM 27885 OH2 TIP3 1207 -1.900 -6.933 30.655 1.00 0.00 TIP3 O +ATOM 27886 H1 TIP3 1207 -0.940 -7.016 30.551 1.00 0.00 TIP3 H +ATOM 27887 H2 TIP3 1207 -2.020 -6.106 31.125 1.00 0.00 TIP3 H +ATOM 27888 OH2 TIP3 1208 16.317 -6.182 36.430 1.00 0.00 TIP3 O +ATOM 27889 H1 TIP3 1208 16.176 -7.122 36.245 1.00 0.00 TIP3 H +ATOM 27890 H2 TIP3 1208 15.396 -5.951 36.685 1.00 0.00 TIP3 H +ATOM 27891 OH2 TIP3 1209 7.214 -6.779 35.758 1.00 0.00 TIP3 O +ATOM 27892 H1 TIP3 1209 7.235 -5.804 35.685 1.00 0.00 TIP3 H +ATOM 27893 H2 TIP3 1209 6.360 -7.011 35.349 1.00 0.00 TIP3 H +ATOM 27894 OH2 TIP3 1210 1.229 -4.000 26.852 1.00 0.00 TIP3 O +ATOM 27895 H1 TIP3 1210 1.510 -4.456 27.680 1.00 0.00 TIP3 H +ATOM 27896 H2 TIP3 1210 0.419 -4.469 26.639 1.00 0.00 TIP3 H +ATOM 27897 OH2 TIP3 1211 10.503 -3.930 24.647 1.00 0.00 TIP3 O +ATOM 27898 H1 TIP3 1211 9.637 -3.589 24.924 1.00 0.00 TIP3 H +ATOM 27899 H2 TIP3 1211 10.655 -4.540 25.381 1.00 0.00 TIP3 H +ATOM 27900 OH2 TIP3 1212 13.430 -14.758 36.809 1.00 0.00 TIP3 O +ATOM 27901 H1 TIP3 1212 12.955 -14.308 36.086 1.00 0.00 TIP3 H +ATOM 27902 H2 TIP3 1212 13.394 -15.671 36.489 1.00 0.00 TIP3 H +ATOM 27903 OH2 TIP3 1213 0.551 -8.195 34.783 1.00 0.00 TIP3 O +ATOM 27904 H1 TIP3 1213 0.814 -8.649 35.631 1.00 0.00 TIP3 H +ATOM 27905 H2 TIP3 1213 -0.247 -8.720 34.564 1.00 0.00 TIP3 H +ATOM 27906 OH2 TIP3 1214 3.256 -19.861 30.730 1.00 0.00 TIP3 O +ATOM 27907 H1 TIP3 1214 2.356 -19.987 30.362 1.00 0.00 TIP3 H +ATOM 27908 H2 TIP3 1214 3.139 -19.032 31.222 1.00 0.00 TIP3 H +ATOM 27909 OH2 TIP3 1215 7.937 -20.251 34.087 1.00 0.00 TIP3 O +ATOM 27910 H1 TIP3 1215 8.294 -20.646 34.906 1.00 0.00 TIP3 H +ATOM 27911 H2 TIP3 1215 6.954 -20.283 34.216 1.00 0.00 TIP3 H +ATOM 27912 OH2 TIP3 1216 11.206 -16.311 35.020 1.00 0.00 TIP3 O +ATOM 27913 H1 TIP3 1216 10.606 -16.553 35.762 1.00 0.00 TIP3 H +ATOM 27914 H2 TIP3 1216 10.966 -15.413 34.733 1.00 0.00 TIP3 H +ATOM 27915 OH2 TIP3 1217 3.308 -14.874 32.007 1.00 0.00 TIP3 O +ATOM 27916 H1 TIP3 1217 2.615 -14.807 32.686 1.00 0.00 TIP3 H +ATOM 27917 H2 TIP3 1217 3.303 -13.972 31.615 1.00 0.00 TIP3 H +ATOM 27918 OH2 TIP3 1218 3.298 -14.832 26.893 1.00 0.00 TIP3 O +ATOM 27919 H1 TIP3 1218 2.370 -15.002 26.664 1.00 0.00 TIP3 H +ATOM 27920 H2 TIP3 1218 3.798 -15.034 26.085 1.00 0.00 TIP3 H +ATOM 27921 OH2 TIP3 1219 7.915 -14.059 37.045 1.00 0.00 TIP3 O +ATOM 27922 H1 TIP3 1219 7.380 -14.829 37.353 1.00 0.00 TIP3 H +ATOM 27923 H2 TIP3 1219 8.748 -14.160 37.535 1.00 0.00 TIP3 H +ATOM 27924 OH2 TIP3 1220 0.941 -14.639 33.627 1.00 0.00 TIP3 O +ATOM 27925 H1 TIP3 1220 1.162 -14.229 34.482 1.00 0.00 TIP3 H +ATOM 27926 H2 TIP3 1220 0.567 -15.490 33.907 1.00 0.00 TIP3 H +ATOM 27927 OH2 TIP3 1221 -2.341 -17.566 27.701 1.00 0.00 TIP3 O +ATOM 27928 H1 TIP3 1221 -1.651 -17.633 28.397 1.00 0.00 TIP3 H +ATOM 27929 H2 TIP3 1221 -1.904 -17.922 26.905 1.00 0.00 TIP3 H +ATOM 27930 OH2 TIP3 1222 9.176 -13.195 33.064 1.00 0.00 TIP3 O +ATOM 27931 H1 TIP3 1222 9.449 -13.838 32.370 1.00 0.00 TIP3 H +ATOM 27932 H2 TIP3 1222 8.593 -13.732 33.633 1.00 0.00 TIP3 H +ATOM 27933 OH2 TIP3 1223 5.833 -17.380 27.896 1.00 0.00 TIP3 O +ATOM 27934 H1 TIP3 1223 4.959 -17.207 28.261 1.00 0.00 TIP3 H +ATOM 27935 H2 TIP3 1223 6.438 -17.307 28.666 1.00 0.00 TIP3 H +ATOM 27936 OH2 TIP3 1224 0.586 -15.733 26.760 1.00 0.00 TIP3 O +ATOM 27937 H1 TIP3 1224 -0.232 -15.575 26.269 1.00 0.00 TIP3 H +ATOM 27938 H2 TIP3 1224 0.954 -16.487 26.279 1.00 0.00 TIP3 H +ATOM 27939 OH2 TIP3 1225 10.449 -18.244 31.221 1.00 0.00 TIP3 O +ATOM 27940 H1 TIP3 1225 9.727 -17.939 31.812 1.00 0.00 TIP3 H +ATOM 27941 H2 TIP3 1225 9.934 -18.110 30.392 1.00 0.00 TIP3 H +ATOM 27942 OH2 TIP3 1226 13.489 -2.322 37.448 1.00 0.00 TIP3 O +ATOM 27943 H1 TIP3 1226 13.742 -1.963 36.576 1.00 0.00 TIP3 H +ATOM 27944 H2 TIP3 1226 14.213 -1.990 37.992 1.00 0.00 TIP3 H +ATOM 27945 OH2 TIP3 1227 1.043 -9.574 37.041 1.00 0.00 TIP3 O +ATOM 27946 H1 TIP3 1227 1.863 -9.724 37.547 1.00 0.00 TIP3 H +ATOM 27947 H2 TIP3 1227 0.369 -9.827 37.689 1.00 0.00 TIP3 H +ATOM 27948 OH2 TIP3 1228 7.091 -14.238 29.707 1.00 0.00 TIP3 O +ATOM 27949 H1 TIP3 1228 7.619 -14.914 29.233 1.00 0.00 TIP3 H +ATOM 27950 H2 TIP3 1228 6.922 -14.840 30.453 1.00 0.00 TIP3 H +ATOM 27951 OH2 TIP3 1229 5.727 -16.146 32.221 1.00 0.00 TIP3 O +ATOM 27952 H1 TIP3 1229 4.949 -15.558 32.256 1.00 0.00 TIP3 H +ATOM 27953 H2 TIP3 1229 6.350 -15.765 32.860 1.00 0.00 TIP3 H +ATOM 27954 OH2 TIP3 1230 13.587 -10.791 32.588 1.00 0.00 TIP3 O +ATOM 27955 H1 TIP3 1230 14.151 -10.175 32.081 1.00 0.00 TIP3 H +ATOM 27956 H2 TIP3 1230 12.732 -10.550 32.224 1.00 0.00 TIP3 H +ATOM 27957 OH2 TIP3 1231 7.899 -9.679 35.151 1.00 0.00 TIP3 O +ATOM 27958 H1 TIP3 1231 7.473 -10.043 35.936 1.00 0.00 TIP3 H +ATOM 27959 H2 TIP3 1231 7.674 -8.732 35.177 1.00 0.00 TIP3 H +ATOM 27960 OH2 TIP3 1232 1.506 -10.534 29.599 1.00 0.00 TIP3 O +ATOM 27961 H1 TIP3 1232 2.282 -10.642 29.045 1.00 0.00 TIP3 H +ATOM 27962 H2 TIP3 1232 1.547 -11.325 30.176 1.00 0.00 TIP3 H +ATOM 27963 OH2 TIP3 1233 -1.518 -12.089 34.962 1.00 0.00 TIP3 O +ATOM 27964 H1 TIP3 1233 -1.328 -12.557 35.803 1.00 0.00 TIP3 H +ATOM 27965 H2 TIP3 1233 -2.104 -12.707 34.494 1.00 0.00 TIP3 H +ATOM 27966 OH2 TIP3 1234 5.601 -12.491 37.051 1.00 0.00 TIP3 O +ATOM 27967 H1 TIP3 1234 5.117 -12.869 36.302 1.00 0.00 TIP3 H +ATOM 27968 H2 TIP3 1234 6.462 -12.937 37.021 1.00 0.00 TIP3 H +ATOM 27969 OH2 TIP3 1235 10.225 -7.260 35.108 1.00 0.00 TIP3 O +ATOM 27970 H1 TIP3 1235 9.334 -7.077 34.751 1.00 0.00 TIP3 H +ATOM 27971 H2 TIP3 1235 10.093 -6.887 36.002 1.00 0.00 TIP3 H +ATOM 27972 OH2 TIP3 1236 15.828 -9.183 36.212 1.00 0.00 TIP3 O +ATOM 27973 H1 TIP3 1236 14.929 -8.934 35.898 1.00 0.00 TIP3 H +ATOM 27974 H2 TIP3 1236 16.340 -9.146 35.376 1.00 0.00 TIP3 H +ATOM 27975 OH2 TIP3 1237 14.099 -6.172 23.834 1.00 0.00 TIP3 O +ATOM 27976 H1 TIP3 1237 13.779 -7.004 24.169 1.00 0.00 TIP3 H +ATOM 27977 H2 TIP3 1237 14.383 -6.393 22.943 1.00 0.00 TIP3 H +ATOM 27978 OH2 TIP3 1238 3.746 -7.035 27.129 1.00 0.00 TIP3 O +ATOM 27979 H1 TIP3 1238 4.375 -6.372 26.805 1.00 0.00 TIP3 H +ATOM 27980 H2 TIP3 1238 2.969 -6.784 26.637 1.00 0.00 TIP3 H +ATOM 27981 OH2 TIP3 1239 5.611 -4.947 33.219 1.00 0.00 TIP3 O +ATOM 27982 H1 TIP3 1239 6.182 -4.419 32.634 1.00 0.00 TIP3 H +ATOM 27983 H2 TIP3 1239 6.289 -5.642 33.390 1.00 0.00 TIP3 H +ATOM 27984 OH2 TIP3 1240 3.993 -4.379 26.096 1.00 0.00 TIP3 O +ATOM 27985 H1 TIP3 1240 3.050 -4.215 26.250 1.00 0.00 TIP3 H +ATOM 27986 H2 TIP3 1240 4.406 -3.633 26.545 1.00 0.00 TIP3 H +ATOM 27987 OH2 TIP3 1241 9.567 -9.418 32.531 1.00 0.00 TIP3 O +ATOM 27988 H1 TIP3 1241 9.034 -9.367 33.354 1.00 0.00 TIP3 H +ATOM 27989 H2 TIP3 1241 10.087 -10.216 32.611 1.00 0.00 TIP3 H +ATOM 27990 OH2 TIP3 1242 12.029 -4.581 35.100 1.00 0.00 TIP3 O +ATOM 27991 H1 TIP3 1242 11.395 -5.136 34.600 1.00 0.00 TIP3 H +ATOM 27992 H2 TIP3 1242 12.253 -3.975 34.359 1.00 0.00 TIP3 H +ATOM 27993 OH2 TIP3 1243 0.159 -17.342 34.489 1.00 0.00 TIP3 O +ATOM 27994 H1 TIP3 1243 -0.755 -17.011 34.458 1.00 0.00 TIP3 H +ATOM 27995 H2 TIP3 1243 0.041 -18.204 34.928 1.00 0.00 TIP3 H +ATOM 27996 OH2 TIP3 1244 -0.232 -5.877 32.908 1.00 0.00 TIP3 O +ATOM 27997 H1 TIP3 1244 0.098 -6.801 32.872 1.00 0.00 TIP3 H +ATOM 27998 H2 TIP3 1244 0.181 -5.658 33.749 1.00 0.00 TIP3 H +ATOM 27999 OH2 TIP3 1245 8.875 -17.582 33.522 1.00 0.00 TIP3 O +ATOM 28000 H1 TIP3 1245 9.630 -17.559 34.113 1.00 0.00 TIP3 H +ATOM 28001 H2 TIP3 1245 8.506 -18.471 33.667 1.00 0.00 TIP3 H +ATOM 28002 OH2 TIP3 1246 7.383 -15.247 34.601 1.00 0.00 TIP3 O +ATOM 28003 H1 TIP3 1246 7.499 -14.715 35.409 1.00 0.00 TIP3 H +ATOM 28004 H2 TIP3 1246 8.068 -15.932 34.600 1.00 0.00 TIP3 H +ATOM 28005 OH2 TIP3 1247 7.668 -19.191 26.094 1.00 0.00 TIP3 O +ATOM 28006 H1 TIP3 1247 7.342 -18.709 26.892 1.00 0.00 TIP3 H +ATOM 28007 H2 TIP3 1247 8.374 -18.604 25.843 1.00 0.00 TIP3 H +ATOM 28008 OH2 TIP3 1248 13.562 -17.397 35.398 1.00 0.00 TIP3 O +ATOM 28009 H1 TIP3 1248 12.645 -17.049 35.266 1.00 0.00 TIP3 H +ATOM 28010 H2 TIP3 1248 13.870 -17.404 34.474 1.00 0.00 TIP3 H +ATOM 28011 OH2 TIP3 1249 13.224 -4.277 31.003 1.00 0.00 TIP3 O +ATOM 28012 H1 TIP3 1249 13.213 -3.561 30.347 1.00 0.00 TIP3 H +ATOM 28013 H2 TIP3 1249 14.183 -4.329 31.216 1.00 0.00 TIP3 H +ATOM 28014 OH2 TIP3 1250 0.731 -20.212 29.888 1.00 0.00 TIP3 O +ATOM 28015 H1 TIP3 1250 0.578 -20.222 28.915 1.00 0.00 TIP3 H +ATOM 28016 H2 TIP3 1250 0.353 -21.085 30.129 1.00 0.00 TIP3 H +ATOM 28017 OH2 TIP3 1251 -1.132 -3.676 37.246 1.00 0.00 TIP3 O +ATOM 28018 H1 TIP3 1251 -0.515 -3.801 37.998 1.00 0.00 TIP3 H +ATOM 28019 H2 TIP3 1251 -1.475 -4.577 37.162 1.00 0.00 TIP3 H +ATOM 28020 OH2 TIP3 1252 3.602 -4.717 38.882 1.00 0.00 TIP3 O +ATOM 28021 H1 TIP3 1252 4.347 -5.243 39.203 1.00 0.00 TIP3 H +ATOM 28022 H2 TIP3 1252 3.557 -4.994 37.947 1.00 0.00 TIP3 H +ATOM 28023 OH2 TIP3 1253 10.089 -6.321 37.645 1.00 0.00 TIP3 O +ATOM 28024 H1 TIP3 1253 9.726 -7.196 37.910 1.00 0.00 TIP3 H +ATOM 28025 H2 TIP3 1253 10.848 -6.220 38.247 1.00 0.00 TIP3 H +ATOM 28026 OH2 TIP3 1254 -1.289 -9.897 38.334 1.00 0.00 TIP3 O +ATOM 28027 H1 TIP3 1254 -1.005 -10.782 38.022 1.00 0.00 TIP3 H +ATOM 28028 H2 TIP3 1254 -1.923 -9.652 37.648 1.00 0.00 TIP3 H +ATOM 28029 OH2 TIP3 1255 5.549 -9.855 37.651 1.00 0.00 TIP3 O +ATOM 28030 H1 TIP3 1255 5.155 -9.529 36.813 1.00 0.00 TIP3 H +ATOM 28031 H2 TIP3 1255 5.535 -10.840 37.537 1.00 0.00 TIP3 H +ATOM 28032 OH2 TIP3 1256 11.112 -10.065 35.092 1.00 0.00 TIP3 O +ATOM 28033 H1 TIP3 1256 11.928 -9.516 35.006 1.00 0.00 TIP3 H +ATOM 28034 H2 TIP3 1256 10.486 -9.323 35.047 1.00 0.00 TIP3 H +ATOM 28035 OH2 TIP3 1257 -0.529 -12.719 37.695 1.00 0.00 TIP3 O +ATOM 28036 H1 TIP3 1257 0.244 -13.289 37.552 1.00 0.00 TIP3 H +ATOM 28037 H2 TIP3 1257 -0.478 -12.586 38.651 1.00 0.00 TIP3 H +ATOM 28038 OH2 TIP3 1258 3.657 -13.834 34.839 1.00 0.00 TIP3 O +ATOM 28039 H1 TIP3 1258 3.228 -13.163 35.426 1.00 0.00 TIP3 H +ATOM 28040 H2 TIP3 1258 4.076 -13.271 34.168 1.00 0.00 TIP3 H +ATOM 28041 OH2 TIP3 1259 8.722 -11.105 38.385 1.00 0.00 TIP3 O +ATOM 28042 H1 TIP3 1259 9.660 -11.169 38.177 1.00 0.00 TIP3 H +ATOM 28043 H2 TIP3 1259 8.546 -11.895 38.921 1.00 0.00 TIP3 H +ATOM 28044 OH2 TIP3 1260 4.063 -16.322 36.028 1.00 0.00 TIP3 O +ATOM 28045 H1 TIP3 1260 4.174 -17.014 35.348 1.00 0.00 TIP3 H +ATOM 28046 H2 TIP3 1260 3.976 -15.495 35.506 1.00 0.00 TIP3 H +ATOM 28047 OH2 TIP3 1261 4.459 -17.979 33.616 1.00 0.00 TIP3 O +ATOM 28048 H1 TIP3 1261 4.964 -17.495 32.918 1.00 0.00 TIP3 H +ATOM 28049 H2 TIP3 1261 3.562 -18.000 33.221 1.00 0.00 TIP3 H +ATOM 28050 OH2 TIP3 1262 5.979 -12.461 33.830 1.00 0.00 TIP3 O +ATOM 28051 H1 TIP3 1262 6.754 -12.580 33.275 1.00 0.00 TIP3 H +ATOM 28052 H2 TIP3 1262 5.656 -11.587 33.550 1.00 0.00 TIP3 H +ATOM 28053 OH2 TIP3 1263 10.364 -14.721 38.799 1.00 0.00 TIP3 O +ATOM 28054 H1 TIP3 1263 10.615 -15.654 38.721 1.00 0.00 TIP3 H +ATOM 28055 H2 TIP3 1263 11.222 -14.265 38.844 1.00 0.00 TIP3 H +ATOM 28056 OH2 TIP3 1264 11.729 -11.897 37.025 1.00 0.00 TIP3 O +ATOM 28057 H1 TIP3 1264 11.449 -11.191 36.401 1.00 0.00 TIP3 H +ATOM 28058 H2 TIP3 1264 12.678 -11.908 36.815 1.00 0.00 TIP3 H +ATOM 28059 OH2 TIP3 1265 2.560 -15.372 38.166 1.00 0.00 TIP3 O +ATOM 28060 H1 TIP3 1265 1.715 -15.676 37.794 1.00 0.00 TIP3 H +ATOM 28061 H2 TIP3 1265 3.138 -15.407 37.382 1.00 0.00 TIP3 H +ATOM 28062 OH2 TIP3 1266 5.235 -20.500 33.990 1.00 0.00 TIP3 O +ATOM 28063 H1 TIP3 1266 5.039 -19.535 33.873 1.00 0.00 TIP3 H +ATOM 28064 H2 TIP3 1266 4.498 -20.888 33.486 1.00 0.00 TIP3 H +ATOM 28065 OH2 TIP3 1267 6.510 -16.207 37.679 1.00 0.00 TIP3 O +ATOM 28066 H1 TIP3 1267 6.124 -16.397 38.556 1.00 0.00 TIP3 H +ATOM 28067 H2 TIP3 1267 5.733 -16.352 37.107 1.00 0.00 TIP3 H +ATOM 28068 OH2 TIP3 1268 9.234 -17.024 36.794 1.00 0.00 TIP3 O +ATOM 28069 H1 TIP3 1268 8.266 -16.960 36.872 1.00 0.00 TIP3 H +ATOM 28070 H2 TIP3 1268 9.469 -17.676 37.487 1.00 0.00 TIP3 H +ATOM 28071 OH2 TIP3 1269 10.781 -18.423 38.614 1.00 0.00 TIP3 O +ATOM 28072 H1 TIP3 1269 10.769 -19.400 38.670 1.00 0.00 TIP3 H +ATOM 28073 H2 TIP3 1269 10.585 -18.122 39.523 1.00 0.00 TIP3 H +ATOM 28074 OH2 TIP3 1270 0.495 -17.149 37.764 1.00 0.00 TIP3 O +ATOM 28075 H1 TIP3 1270 0.816 -17.865 37.193 1.00 0.00 TIP3 H +ATOM 28076 H2 TIP3 1270 0.499 -17.547 38.656 1.00 0.00 TIP3 H +ATOM 28077 OH2 TIP3 1271 5.419 -21.080 36.718 1.00 0.00 TIP3 O +ATOM 28078 H1 TIP3 1271 6.077 -21.802 36.735 1.00 0.00 TIP3 H +ATOM 28079 H2 TIP3 1271 5.282 -21.004 35.752 1.00 0.00 TIP3 H +ATOM 28080 OH2 TIP3 1272 5.792 -19.511 38.885 1.00 0.00 TIP3 O +ATOM 28081 H1 TIP3 1272 5.623 -20.017 38.052 1.00 0.00 TIP3 H +ATOM 28082 H2 TIP3 1272 5.227 -18.722 38.759 1.00 0.00 TIP3 H +ATOM 28083 OH2 TIP3 1273 -2.420 -2.670 26.463 1.00 0.00 TIP3 O +ATOM 28084 H1 TIP3 1273 -3.126 -3.102 25.972 1.00 0.00 TIP3 H +ATOM 28085 H2 TIP3 1273 -2.141 -3.326 27.128 1.00 0.00 TIP3 H +ATOM 28086 OH2 TIP3 1274 -1.563 -4.575 28.287 1.00 0.00 TIP3 O +ATOM 28087 H1 TIP3 1274 -2.038 -5.376 28.558 1.00 0.00 TIP3 H +ATOM 28088 H2 TIP3 1274 -1.303 -4.175 29.136 1.00 0.00 TIP3 H +ATOM 28089 OH2 TIP3 1275 15.947 -3.589 31.212 1.00 0.00 TIP3 O +ATOM 28090 H1 TIP3 1275 16.013 -3.572 32.183 1.00 0.00 TIP3 H +ATOM 28091 H2 TIP3 1275 16.725 -3.094 30.956 1.00 0.00 TIP3 H +ATOM 28092 OH2 TIP3 1276 15.618 -4.134 34.174 1.00 0.00 TIP3 O +ATOM 28093 H1 TIP3 1276 15.054 -4.847 33.776 1.00 0.00 TIP3 H +ATOM 28094 H2 TIP3 1276 16.014 -4.635 34.901 1.00 0.00 TIP3 H +ATOM 28095 OH2 TIP3 1277 13.988 -8.372 38.864 1.00 0.00 TIP3 O +ATOM 28096 H1 TIP3 1277 13.080 -8.391 39.224 1.00 0.00 TIP3 H +ATOM 28097 H2 TIP3 1277 14.351 -7.577 39.295 1.00 0.00 TIP3 H +ATOM 28098 OH2 TIP3 1278 15.456 -9.461 30.422 1.00 0.00 TIP3 O +ATOM 28099 H1 TIP3 1278 16.306 -9.805 30.731 1.00 0.00 TIP3 H +ATOM 28100 H2 TIP3 1278 15.477 -8.587 30.891 1.00 0.00 TIP3 H +ATOM 28101 OH2 TIP3 1279 13.700 -5.892 33.406 1.00 0.00 TIP3 O +ATOM 28102 H1 TIP3 1279 13.085 -6.094 34.105 1.00 0.00 TIP3 H +ATOM 28103 H2 TIP3 1279 13.523 -6.625 32.774 1.00 0.00 TIP3 H +ATOM 28104 OH2 TIP3 1280 15.963 -12.158 22.566 1.00 0.00 TIP3 O +ATOM 28105 H1 TIP3 1280 15.422 -11.796 21.855 1.00 0.00 TIP3 H +ATOM 28106 H2 TIP3 1280 15.927 -11.481 23.250 1.00 0.00 TIP3 H +ATOM 28107 OH2 TIP3 1281 -1.520 -11.408 30.791 1.00 0.00 TIP3 O +ATOM 28108 H1 TIP3 1281 -1.347 -11.497 29.828 1.00 0.00 TIP3 H +ATOM 28109 H2 TIP3 1281 -0.622 -11.580 31.144 1.00 0.00 TIP3 H +ATOM 28110 OH2 TIP3 1282 14.356 -11.506 36.424 1.00 0.00 TIP3 O +ATOM 28111 H1 TIP3 1282 14.964 -12.269 36.524 1.00 0.00 TIP3 H +ATOM 28112 H2 TIP3 1282 14.969 -10.740 36.452 1.00 0.00 TIP3 H +ATOM 28113 OH2 TIP3 1283 15.852 -13.668 37.094 1.00 0.00 TIP3 O +ATOM 28114 H1 TIP3 1283 14.964 -14.057 36.947 1.00 0.00 TIP3 H +ATOM 28115 H2 TIP3 1283 16.415 -14.465 37.041 1.00 0.00 TIP3 H +ATOM 28116 OH2 TIP3 1284 13.907 -14.622 33.538 1.00 0.00 TIP3 O +ATOM 28117 H1 TIP3 1284 12.987 -14.347 33.711 1.00 0.00 TIP3 H +ATOM 28118 H2 TIP3 1284 14.312 -13.798 33.189 1.00 0.00 TIP3 H +ATOM 28119 OH2 TIP3 1285 -1.863 -16.117 36.954 1.00 0.00 TIP3 O +ATOM 28120 H1 TIP3 1285 -0.934 -16.337 37.194 1.00 0.00 TIP3 H +ATOM 28121 H2 TIP3 1285 -2.327 -16.949 37.185 1.00 0.00 TIP3 H +ATOM 28122 OH2 TIP3 1286 16.173 -20.518 38.784 1.00 0.00 TIP3 O +ATOM 28123 H1 TIP3 1286 16.471 -21.200 38.169 1.00 0.00 TIP3 H +ATOM 28124 H2 TIP3 1286 16.207 -19.734 38.195 1.00 0.00 TIP3 H +ATOM 28125 OH2 TIP3 1287 -0.693 -17.818 29.842 1.00 0.00 TIP3 O +ATOM 28126 H1 TIP3 1287 -0.242 -18.659 30.061 1.00 0.00 TIP3 H +ATOM 28127 H2 TIP3 1287 -0.096 -17.145 30.203 1.00 0.00 TIP3 H +ATOM 28128 OH2 TIP3 1288 -2.401 -14.785 30.858 1.00 0.00 TIP3 O +ATOM 28129 H1 TIP3 1288 -1.828 -15.083 30.128 1.00 0.00 TIP3 H +ATOM 28130 H2 TIP3 1288 -1.904 -13.996 31.118 1.00 0.00 TIP3 H +ATOM 28131 OH2 TIP3 1289 15.659 -18.470 37.111 1.00 0.00 TIP3 O +ATOM 28132 H1 TIP3 1289 14.729 -18.174 37.069 1.00 0.00 TIP3 H +ATOM 28133 H2 TIP3 1289 15.655 -19.036 36.324 1.00 0.00 TIP3 H +ATOM 28134 OH2 TIP3 1290 15.769 -18.625 21.885 1.00 0.00 TIP3 O +ATOM 28135 H1 TIP3 1290 16.089 -19.278 21.263 1.00 0.00 TIP3 H +ATOM 28136 H2 TIP3 1290 16.330 -17.867 21.735 1.00 0.00 TIP3 H +ATOM 28137 OH2 TIP3 1291 -2.066 -18.436 24.978 1.00 0.00 TIP3 O +ATOM 28138 H1 TIP3 1291 -3.019 -18.396 24.818 1.00 0.00 TIP3 H +ATOM 28139 H2 TIP3 1291 -1.667 -18.131 24.163 1.00 0.00 TIP3 H +ATOM 28140 OH2 TIP3 1292 12.732 -3.632 26.887 1.00 0.00 TIP3 O +ATOM 28141 H1 TIP3 1292 13.392 -3.943 26.275 1.00 0.00 TIP3 H +ATOM 28142 H2 TIP3 1292 13.207 -3.074 27.532 1.00 0.00 TIP3 H +ATOM 28143 OH2 TIP3 1293 -2.092 -19.908 33.218 1.00 0.00 TIP3 O +ATOM 28144 H1 TIP3 1293 -2.754 -20.107 33.904 1.00 0.00 TIP3 H +ATOM 28145 H2 TIP3 1293 -2.555 -19.238 32.677 1.00 0.00 TIP3 H +ATOM 28146 OH2 TIP3 1294 0.162 -6.739 37.350 1.00 0.00 TIP3 O +ATOM 28147 H1 TIP3 1294 -0.681 -6.558 36.918 1.00 0.00 TIP3 H +ATOM 28148 H2 TIP3 1294 -0.073 -6.820 38.277 1.00 0.00 TIP3 H +ATOM 28149 OH2 TIP3 1295 3.001 -5.678 33.598 1.00 0.00 TIP3 O +ATOM 28150 H1 TIP3 1295 2.856 -4.744 33.394 1.00 0.00 TIP3 H +ATOM 28151 H2 TIP3 1295 3.969 -5.664 33.378 1.00 0.00 TIP3 H +ATOM 28152 OH2 TIP3 1296 7.357 -4.175 36.609 1.00 0.00 TIP3 O +ATOM 28153 H1 TIP3 1296 7.499 -4.659 37.447 1.00 0.00 TIP3 H +ATOM 28154 H2 TIP3 1296 8.272 -3.982 36.312 1.00 0.00 TIP3 H +ATOM 28155 OH2 TIP3 1297 9.642 -2.935 35.897 1.00 0.00 TIP3 O +ATOM 28156 H1 TIP3 1297 10.343 -3.549 35.618 1.00 0.00 TIP3 H +ATOM 28157 H2 TIP3 1297 10.040 -2.535 36.698 1.00 0.00 TIP3 H +ATOM 28158 OH2 TIP3 1298 14.659 -20.390 35.020 1.00 0.00 TIP3 O +ATOM 28159 H1 TIP3 1298 13.863 -20.044 34.580 1.00 0.00 TIP3 H +ATOM 28160 H2 TIP3 1298 14.811 -21.208 34.498 1.00 0.00 TIP3 H +ATOM 28161 OH2 TIP3 1299 0.708 -1.948 33.826 1.00 0.00 TIP3 O +ATOM 28162 H1 TIP3 1299 -0.050 -1.530 33.387 1.00 0.00 TIP3 H +ATOM 28163 H2 TIP3 1299 0.412 -2.235 34.706 1.00 0.00 TIP3 H +ATOM 28164 OH2 TIP3 1300 2.925 -2.917 32.767 1.00 0.00 TIP3 O +ATOM 28165 H1 TIP3 1300 2.101 -2.597 33.187 1.00 0.00 TIP3 H +ATOM 28166 H2 TIP3 1300 2.945 -2.373 31.963 1.00 0.00 TIP3 H +ATOM 28167 OH2 TIP3 1301 7.627 -2.969 31.951 1.00 0.00 TIP3 O +ATOM 28168 H1 TIP3 1301 7.208 -2.483 31.237 1.00 0.00 TIP3 H +ATOM 28169 H2 TIP3 1301 7.757 -2.298 32.643 1.00 0.00 TIP3 H +ATOM 28170 OH2 TIP3 1302 9.886 -4.150 33.048 1.00 0.00 TIP3 O +ATOM 28171 H1 TIP3 1302 9.082 -3.955 32.533 1.00 0.00 TIP3 H +ATOM 28172 H2 TIP3 1302 10.412 -3.370 32.835 1.00 0.00 TIP3 H +ATOM 28173 OH2 TIP3 1303 12.509 -2.633 33.131 1.00 0.00 TIP3 O +ATOM 28174 H1 TIP3 1303 12.520 -1.677 32.897 1.00 0.00 TIP3 H +ATOM 28175 H2 TIP3 1303 12.739 -3.052 32.272 1.00 0.00 TIP3 H +ATOM 28176 OH2 TIP3 1304 -0.024 -3.833 30.671 1.00 0.00 TIP3 O +ATOM 28177 H1 TIP3 1304 -0.036 -4.516 31.350 1.00 0.00 TIP3 H +ATOM 28178 H2 TIP3 1304 0.746 -4.172 30.142 1.00 0.00 TIP3 H +ATOM 28179 OH2 TIP3 1305 1.877 -5.053 29.321 1.00 0.00 TIP3 O +ATOM 28180 H1 TIP3 1305 1.869 -6.015 29.473 1.00 0.00 TIP3 H +ATOM 28181 H2 TIP3 1305 2.811 -4.897 29.643 1.00 0.00 TIP3 H +ATOM 28182 OH2 TIP3 1306 4.256 -4.800 30.360 1.00 0.00 TIP3 O +ATOM 28183 H1 TIP3 1306 4.829 -5.391 29.837 1.00 0.00 TIP3 H +ATOM 28184 H2 TIP3 1306 4.773 -4.737 31.164 1.00 0.00 TIP3 H +ATOM 28185 OH2 TIP3 1307 7.745 -19.514 28.738 1.00 0.00 TIP3 O +ATOM 28186 H1 TIP3 1307 7.367 -19.867 29.552 1.00 0.00 TIP3 H +ATOM 28187 H2 TIP3 1307 8.683 -19.715 28.807 1.00 0.00 TIP3 H +ATOM 28188 OH2 TIP3 1308 13.199 -20.908 29.341 1.00 0.00 TIP3 O +ATOM 28189 H1 TIP3 1308 13.821 -20.342 28.810 1.00 0.00 TIP3 H +ATOM 28190 H2 TIP3 1308 12.314 -20.559 29.080 1.00 0.00 TIP3 H +ATOM 28191 OH2 TIP3 1309 14.950 -19.751 27.700 1.00 0.00 TIP3 O +ATOM 28192 H1 TIP3 1309 15.599 -20.247 27.163 1.00 0.00 TIP3 H +ATOM 28193 H2 TIP3 1309 15.366 -18.880 27.733 1.00 0.00 TIP3 H +ATOM 28194 OH2 TIP3 1310 0.421 -20.332 27.172 1.00 0.00 TIP3 O +ATOM 28195 H1 TIP3 1310 -0.370 -20.497 26.636 1.00 0.00 TIP3 H +ATOM 28196 H2 TIP3 1310 0.906 -21.167 27.020 1.00 0.00 TIP3 H +ATOM 28197 OH2 TIP3 1311 4.949 -20.603 26.910 1.00 0.00 TIP3 O +ATOM 28198 H1 TIP3 1311 5.749 -20.050 26.811 1.00 0.00 TIP3 H +ATOM 28199 H2 TIP3 1311 4.919 -20.619 27.868 1.00 0.00 TIP3 H +ATOM 28200 OH2 TIP3 1312 10.643 -20.416 28.512 1.00 0.00 TIP3 O +ATOM 28201 H1 TIP3 1312 10.494 -20.305 27.565 1.00 0.00 TIP3 H +ATOM 28202 H2 TIP3 1312 10.183 -21.271 28.698 1.00 0.00 TIP3 H +ATOM 28203 OH2 TIP3 1313 0.283 -19.819 36.580 1.00 0.00 TIP3 O +ATOM 28204 H1 TIP3 1313 -0.127 -20.627 36.946 1.00 0.00 TIP3 H +ATOM 28205 H2 TIP3 1313 1.189 -19.865 36.988 1.00 0.00 TIP3 H +ATOM 28206 OH2 TIP3 1314 2.433 -20.228 38.081 1.00 0.00 TIP3 O +ATOM 28207 H1 TIP3 1314 3.282 -20.694 37.982 1.00 0.00 TIP3 H +ATOM 28208 H2 TIP3 1314 1.994 -20.995 38.542 1.00 0.00 TIP3 H +ATOM 28209 OH2 TIP3 1315 10.725 -21.150 38.383 1.00 0.00 TIP3 O +ATOM 28210 H1 TIP3 1315 10.814 -21.594 39.245 1.00 0.00 TIP3 H +ATOM 28211 H2 TIP3 1315 11.642 -21.169 38.039 1.00 0.00 TIP3 H +ATOM 28212 OH2 TIP3 1316 13.888 -5.075 37.014 1.00 0.00 TIP3 O +ATOM 28213 H1 TIP3 1316 13.144 -5.198 36.384 1.00 0.00 TIP3 H +ATOM 28214 H2 TIP3 1316 13.785 -4.119 37.200 1.00 0.00 TIP3 H +ATOM 28215 OH2 TIP3 1317 28.369 -11.192 26.970 1.00 0.00 TIP3 O +ATOM 28216 H1 TIP3 1317 28.354 -10.214 26.930 1.00 0.00 TIP3 H +ATOM 28217 H2 TIP3 1317 27.666 -11.449 26.359 1.00 0.00 TIP3 H +ATOM 28218 OH2 TIP3 1318 27.186 -11.980 30.500 1.00 0.00 TIP3 O +ATOM 28219 H1 TIP3 1318 27.268 -12.641 31.203 1.00 0.00 TIP3 H +ATOM 28220 H2 TIP3 1318 26.858 -12.497 29.742 1.00 0.00 TIP3 H +ATOM 28221 OH2 TIP3 1319 19.631 -12.309 31.970 1.00 0.00 TIP3 O +ATOM 28222 H1 TIP3 1319 19.659 -12.970 32.691 1.00 0.00 TIP3 H +ATOM 28223 H2 TIP3 1319 20.341 -11.710 32.251 1.00 0.00 TIP3 H +ATOM 28224 OH2 TIP3 1320 30.978 -8.930 28.793 1.00 0.00 TIP3 O +ATOM 28225 H1 TIP3 1320 30.531 -9.653 29.243 1.00 0.00 TIP3 H +ATOM 28226 H2 TIP3 1320 30.856 -8.210 29.432 1.00 0.00 TIP3 H +ATOM 28227 OH2 TIP3 1321 20.532 -7.785 30.409 1.00 0.00 TIP3 O +ATOM 28228 H1 TIP3 1321 20.187 -8.679 30.209 1.00 0.00 TIP3 H +ATOM 28229 H2 TIP3 1321 21.461 -8.010 30.549 1.00 0.00 TIP3 H +ATOM 28230 OH2 TIP3 1322 17.875 -12.074 28.190 1.00 0.00 TIP3 O +ATOM 28231 H1 TIP3 1322 18.181 -12.900 28.607 1.00 0.00 TIP3 H +ATOM 28232 H2 TIP3 1322 18.518 -11.896 27.495 1.00 0.00 TIP3 H +ATOM 28233 OH2 TIP3 1323 28.142 -3.593 29.119 1.00 0.00 TIP3 O +ATOM 28234 H1 TIP3 1323 28.618 -4.359 28.740 1.00 0.00 TIP3 H +ATOM 28235 H2 TIP3 1323 27.762 -4.135 29.833 1.00 0.00 TIP3 H +ATOM 28236 OH2 TIP3 1324 25.600 -9.549 30.931 1.00 0.00 TIP3 O +ATOM 28237 H1 TIP3 1324 25.952 -10.212 30.323 1.00 0.00 TIP3 H +ATOM 28238 H2 TIP3 1324 26.420 -9.350 31.432 1.00 0.00 TIP3 H +ATOM 28239 OH2 TIP3 1325 34.203 -17.874 31.588 1.00 0.00 TIP3 O +ATOM 28240 H1 TIP3 1325 34.370 -17.339 32.397 1.00 0.00 TIP3 H +ATOM 28241 H2 TIP3 1325 34.806 -17.432 30.985 1.00 0.00 TIP3 H +ATOM 28242 OH2 TIP3 1326 28.780 -15.095 31.279 1.00 0.00 TIP3 O +ATOM 28243 H1 TIP3 1326 28.965 -16.048 31.271 1.00 0.00 TIP3 H +ATOM 28244 H2 TIP3 1326 28.658 -14.953 30.317 1.00 0.00 TIP3 H +ATOM 28245 OH2 TIP3 1327 21.846 -16.998 28.451 1.00 0.00 TIP3 O +ATOM 28246 H1 TIP3 1327 22.012 -16.184 27.932 1.00 0.00 TIP3 H +ATOM 28247 H2 TIP3 1327 21.496 -17.587 27.751 1.00 0.00 TIP3 H +ATOM 28248 OH2 TIP3 1328 29.679 -17.071 26.801 1.00 0.00 TIP3 O +ATOM 28249 H1 TIP3 1328 30.288 -17.213 27.551 1.00 0.00 TIP3 H +ATOM 28250 H2 TIP3 1328 30.038 -16.236 26.415 1.00 0.00 TIP3 H +ATOM 28251 OH2 TIP3 1329 18.536 -14.563 29.171 1.00 0.00 TIP3 O +ATOM 28252 H1 TIP3 1329 19.155 -15.098 29.699 1.00 0.00 TIP3 H +ATOM 28253 H2 TIP3 1329 18.699 -14.938 28.290 1.00 0.00 TIP3 H +ATOM 28254 OH2 TIP3 1330 23.642 -13.033 28.561 1.00 0.00 TIP3 O +ATOM 28255 H1 TIP3 1330 24.346 -13.609 28.919 1.00 0.00 TIP3 H +ATOM 28256 H2 TIP3 1330 23.180 -13.674 27.981 1.00 0.00 TIP3 H +ATOM 28257 OH2 TIP3 1331 34.627 -16.485 33.915 1.00 0.00 TIP3 O +ATOM 28258 H1 TIP3 1331 34.036 -15.706 33.801 1.00 0.00 TIP3 H +ATOM 28259 H2 TIP3 1331 34.650 -16.548 34.886 1.00 0.00 TIP3 H +ATOM 28260 OH2 TIP3 1332 20.832 -18.088 32.515 1.00 0.00 TIP3 O +ATOM 28261 H1 TIP3 1332 20.547 -17.516 31.767 1.00 0.00 TIP3 H +ATOM 28262 H2 TIP3 1332 20.142 -17.861 33.184 1.00 0.00 TIP3 H +ATOM 28263 OH2 TIP3 1333 27.925 -8.631 26.106 1.00 0.00 TIP3 O +ATOM 28264 H1 TIP3 1333 27.838 -8.875 25.174 1.00 0.00 TIP3 H +ATOM 28265 H2 TIP3 1333 27.906 -7.655 26.098 1.00 0.00 TIP3 H +ATOM 28266 OH2 TIP3 1334 23.338 -10.448 32.715 1.00 0.00 TIP3 O +ATOM 28267 H1 TIP3 1334 22.631 -9.819 32.980 1.00 0.00 TIP3 H +ATOM 28268 H2 TIP3 1334 24.028 -9.845 32.407 1.00 0.00 TIP3 H +ATOM 28269 OH2 TIP3 1335 31.559 -17.617 28.793 1.00 0.00 TIP3 O +ATOM 28270 H1 TIP3 1335 31.174 -18.284 29.369 1.00 0.00 TIP3 H +ATOM 28271 H2 TIP3 1335 32.043 -17.062 29.437 1.00 0.00 TIP3 H +ATOM 28272 OH2 TIP3 1336 20.416 -16.246 30.545 1.00 0.00 TIP3 O +ATOM 28273 H1 TIP3 1336 21.020 -15.543 30.874 1.00 0.00 TIP3 H +ATOM 28274 H2 TIP3 1336 20.936 -16.627 29.789 1.00 0.00 TIP3 H +ATOM 28275 OH2 TIP3 1337 21.724 -8.452 33.536 1.00 0.00 TIP3 O +ATOM 28276 H1 TIP3 1337 21.705 -7.521 33.237 1.00 0.00 TIP3 H +ATOM 28277 H2 TIP3 1337 20.843 -8.517 33.982 1.00 0.00 TIP3 H +ATOM 28278 OH2 TIP3 1338 17.993 -8.835 24.321 1.00 0.00 TIP3 O +ATOM 28279 H1 TIP3 1338 17.437 -8.610 23.570 1.00 0.00 TIP3 H +ATOM 28280 H2 TIP3 1338 17.906 -8.083 24.942 1.00 0.00 TIP3 H +ATOM 28281 OH2 TIP3 1339 31.438 -7.162 31.178 1.00 0.00 TIP3 O +ATOM 28282 H1 TIP3 1339 30.457 -7.051 31.242 1.00 0.00 TIP3 H +ATOM 28283 H2 TIP3 1339 31.693 -6.258 30.903 1.00 0.00 TIP3 H +ATOM 28284 OH2 TIP3 1340 31.776 -18.901 32.462 1.00 0.00 TIP3 O +ATOM 28285 H1 TIP3 1340 31.062 -18.254 32.369 1.00 0.00 TIP3 H +ATOM 28286 H2 TIP3 1340 32.513 -18.473 31.983 1.00 0.00 TIP3 H +ATOM 28287 OH2 TIP3 1341 24.671 -20.759 29.970 1.00 0.00 TIP3 O +ATOM 28288 H1 TIP3 1341 24.523 -21.725 29.893 1.00 0.00 TIP3 H +ATOM 28289 H2 TIP3 1341 23.800 -20.448 30.300 1.00 0.00 TIP3 H +ATOM 28290 OH2 TIP3 1342 30.425 -5.318 27.748 1.00 0.00 TIP3 O +ATOM 28291 H1 TIP3 1342 30.150 -6.090 27.219 1.00 0.00 TIP3 H +ATOM 28292 H2 TIP3 1342 30.156 -4.557 27.227 1.00 0.00 TIP3 H +ATOM 28293 OH2 TIP3 1343 30.841 -7.489 26.140 1.00 0.00 TIP3 O +ATOM 28294 H1 TIP3 1343 30.682 -8.256 25.576 1.00 0.00 TIP3 H +ATOM 28295 H2 TIP3 1343 30.962 -7.874 27.030 1.00 0.00 TIP3 H +ATOM 28296 OH2 TIP3 1344 32.424 -8.866 34.718 1.00 0.00 TIP3 O +ATOM 28297 H1 TIP3 1344 32.706 -9.479 34.015 1.00 0.00 TIP3 H +ATOM 28298 H2 TIP3 1344 32.705 -8.008 34.345 1.00 0.00 TIP3 H +ATOM 28299 OH2 TIP3 1345 27.069 -11.891 24.501 1.00 0.00 TIP3 O +ATOM 28300 H1 TIP3 1345 26.355 -11.366 24.092 1.00 0.00 TIP3 H +ATOM 28301 H2 TIP3 1345 27.736 -11.880 23.797 1.00 0.00 TIP3 H +ATOM 28302 OH2 TIP3 1346 34.435 -12.529 32.732 1.00 0.00 TIP3 O +ATOM 28303 H1 TIP3 1346 33.775 -11.802 32.777 1.00 0.00 TIP3 H +ATOM 28304 H2 TIP3 1346 34.953 -12.253 31.948 1.00 0.00 TIP3 H +ATOM 28305 OH2 TIP3 1347 30.578 -11.505 25.406 1.00 0.00 TIP3 O +ATOM 28306 H1 TIP3 1347 29.770 -11.460 25.966 1.00 0.00 TIP3 H +ATOM 28307 H2 TIP3 1347 30.887 -12.341 25.822 1.00 0.00 TIP3 H +ATOM 28308 OH2 TIP3 1348 30.421 -13.594 34.546 1.00 0.00 TIP3 O +ATOM 28309 H1 TIP3 1348 30.418 -12.756 35.040 1.00 0.00 TIP3 H +ATOM 28310 H2 TIP3 1348 29.803 -13.325 33.837 1.00 0.00 TIP3 H +ATOM 28311 OH2 TIP3 1349 22.106 -11.107 27.340 1.00 0.00 TIP3 O +ATOM 28312 H1 TIP3 1349 21.755 -11.501 26.502 1.00 0.00 TIP3 H +ATOM 28313 H2 TIP3 1349 22.699 -11.826 27.662 1.00 0.00 TIP3 H +ATOM 28314 OH2 TIP3 1350 23.444 -7.715 29.935 1.00 0.00 TIP3 O +ATOM 28315 H1 TIP3 1350 23.388 -8.331 29.199 1.00 0.00 TIP3 H +ATOM 28316 H2 TIP3 1350 24.184 -8.082 30.466 1.00 0.00 TIP3 H +ATOM 28317 OH2 TIP3 1351 22.408 -12.359 31.007 1.00 0.00 TIP3 O +ATOM 28318 H1 TIP3 1351 22.930 -12.285 30.183 1.00 0.00 TIP3 H +ATOM 28319 H2 TIP3 1351 22.834 -11.688 31.586 1.00 0.00 TIP3 H +ATOM 28320 OH2 TIP3 1352 28.900 -6.762 31.771 1.00 0.00 TIP3 O +ATOM 28321 H1 TIP3 1352 28.498 -6.109 32.350 1.00 0.00 TIP3 H +ATOM 28322 H2 TIP3 1352 28.570 -7.614 32.123 1.00 0.00 TIP3 H +ATOM 28323 OH2 TIP3 1353 23.375 -7.917 35.679 1.00 0.00 TIP3 O +ATOM 28324 H1 TIP3 1353 22.915 -7.209 36.176 1.00 0.00 TIP3 H +ATOM 28325 H2 TIP3 1353 22.722 -8.139 34.975 1.00 0.00 TIP3 H +ATOM 28326 OH2 TIP3 1354 29.410 -12.567 23.101 1.00 0.00 TIP3 O +ATOM 28327 H1 TIP3 1354 29.906 -12.355 23.922 1.00 0.00 TIP3 H +ATOM 28328 H2 TIP3 1354 29.793 -11.986 22.434 1.00 0.00 TIP3 H +ATOM 28329 OH2 TIP3 1355 20.327 -11.758 34.786 1.00 0.00 TIP3 O +ATOM 28330 H1 TIP3 1355 20.411 -11.118 35.513 1.00 0.00 TIP3 H +ATOM 28331 H2 TIP3 1355 19.368 -11.673 34.639 1.00 0.00 TIP3 H +ATOM 28332 OH2 TIP3 1356 26.940 -5.693 26.040 1.00 0.00 TIP3 O +ATOM 28333 H1 TIP3 1356 27.356 -5.751 26.942 1.00 0.00 TIP3 H +ATOM 28334 H2 TIP3 1356 26.468 -4.857 26.121 1.00 0.00 TIP3 H +ATOM 28335 OH2 TIP3 1357 21.636 -5.900 36.443 1.00 0.00 TIP3 O +ATOM 28336 H1 TIP3 1357 21.560 -5.977 35.472 1.00 0.00 TIP3 H +ATOM 28337 H2 TIP3 1357 20.700 -6.049 36.693 1.00 0.00 TIP3 H +ATOM 28338 OH2 TIP3 1358 33.095 -20.766 23.028 1.00 0.00 TIP3 O +ATOM 28339 H1 TIP3 1358 32.121 -20.714 23.194 1.00 0.00 TIP3 H +ATOM 28340 H2 TIP3 1358 33.264 -19.956 22.499 1.00 0.00 TIP3 H +ATOM 28341 OH2 TIP3 1359 21.091 -12.047 24.951 1.00 0.00 TIP3 O +ATOM 28342 H1 TIP3 1359 20.755 -11.317 24.400 1.00 0.00 TIP3 H +ATOM 28343 H2 TIP3 1359 20.457 -12.741 24.746 1.00 0.00 TIP3 H +ATOM 28344 OH2 TIP3 1360 17.582 -9.859 33.894 1.00 0.00 TIP3 O +ATOM 28345 H1 TIP3 1360 16.898 -9.594 33.231 1.00 0.00 TIP3 H +ATOM 28346 H2 TIP3 1360 17.291 -10.765 34.096 1.00 0.00 TIP3 H +ATOM 28347 OH2 TIP3 1361 16.981 -6.751 30.390 1.00 0.00 TIP3 O +ATOM 28348 H1 TIP3 1361 17.873 -7.044 30.603 1.00 0.00 TIP3 H +ATOM 28349 H2 TIP3 1361 16.760 -6.193 31.145 1.00 0.00 TIP3 H +ATOM 28350 OH2 TIP3 1362 35.295 -6.195 36.246 1.00 0.00 TIP3 O +ATOM 28351 H1 TIP3 1362 35.097 -7.134 36.258 1.00 0.00 TIP3 H +ATOM 28352 H2 TIP3 1362 34.419 -5.957 36.622 1.00 0.00 TIP3 H +ATOM 28353 OH2 TIP3 1363 26.116 -6.675 35.159 1.00 0.00 TIP3 O +ATOM 28354 H1 TIP3 1363 26.175 -5.830 35.664 1.00 0.00 TIP3 H +ATOM 28355 H2 TIP3 1363 25.251 -7.037 35.428 1.00 0.00 TIP3 H +ATOM 28356 OH2 TIP3 1364 26.574 -2.910 24.944 1.00 0.00 TIP3 O +ATOM 28357 H1 TIP3 1364 26.397 -2.861 24.012 1.00 0.00 TIP3 H +ATOM 28358 H2 TIP3 1364 26.590 -1.965 25.207 1.00 0.00 TIP3 H +ATOM 28359 OH2 TIP3 1365 20.110 -4.014 26.807 1.00 0.00 TIP3 O +ATOM 28360 H1 TIP3 1365 20.338 -4.421 27.676 1.00 0.00 TIP3 H +ATOM 28361 H2 TIP3 1365 19.301 -4.493 26.623 1.00 0.00 TIP3 H +ATOM 28362 OH2 TIP3 1366 29.255 -3.717 24.718 1.00 0.00 TIP3 O +ATOM 28363 H1 TIP3 1366 28.312 -3.698 24.944 1.00 0.00 TIP3 H +ATOM 28364 H2 TIP3 1366 29.561 -4.489 25.212 1.00 0.00 TIP3 H +ATOM 28365 OH2 TIP3 1367 32.301 -14.763 36.774 1.00 0.00 TIP3 O +ATOM 28366 H1 TIP3 1367 31.807 -14.320 36.065 1.00 0.00 TIP3 H +ATOM 28367 H2 TIP3 1367 32.281 -15.691 36.490 1.00 0.00 TIP3 H +ATOM 28368 OH2 TIP3 1368 19.417 -8.231 34.817 1.00 0.00 TIP3 O +ATOM 28369 H1 TIP3 1368 19.632 -8.682 35.661 1.00 0.00 TIP3 H +ATOM 28370 H2 TIP3 1368 18.602 -8.712 34.526 1.00 0.00 TIP3 H +ATOM 28371 OH2 TIP3 1369 22.131 -19.860 30.744 1.00 0.00 TIP3 O +ATOM 28372 H1 TIP3 1369 21.236 -19.996 30.358 1.00 0.00 TIP3 H +ATOM 28373 H2 TIP3 1369 21.965 -19.030 31.223 1.00 0.00 TIP3 H +ATOM 28374 OH2 TIP3 1370 26.785 -20.209 34.060 1.00 0.00 TIP3 O +ATOM 28375 H1 TIP3 1370 27.163 -20.633 34.851 1.00 0.00 TIP3 H +ATOM 28376 H2 TIP3 1370 25.813 -20.286 34.218 1.00 0.00 TIP3 H +ATOM 28377 OH2 TIP3 1371 30.033 -16.326 34.965 1.00 0.00 TIP3 O +ATOM 28378 H1 TIP3 1371 29.473 -16.554 35.747 1.00 0.00 TIP3 H +ATOM 28379 H2 TIP3 1371 29.885 -15.384 34.783 1.00 0.00 TIP3 H +ATOM 28380 OH2 TIP3 1372 22.228 -14.861 32.032 1.00 0.00 TIP3 O +ATOM 28381 H1 TIP3 1372 21.476 -14.848 32.655 1.00 0.00 TIP3 H +ATOM 28382 H2 TIP3 1372 22.174 -13.972 31.614 1.00 0.00 TIP3 H +ATOM 28383 OH2 TIP3 1373 22.196 -14.796 26.887 1.00 0.00 TIP3 O +ATOM 28384 H1 TIP3 1373 21.245 -14.961 26.737 1.00 0.00 TIP3 H +ATOM 28385 H2 TIP3 1373 22.567 -15.044 26.003 1.00 0.00 TIP3 H +ATOM 28386 OH2 TIP3 1374 27.458 -14.388 25.345 1.00 0.00 TIP3 O +ATOM 28387 H1 TIP3 1374 27.326 -13.424 25.244 1.00 0.00 TIP3 H +ATOM 28388 H2 TIP3 1374 28.415 -14.447 25.148 1.00 0.00 TIP3 H +ATOM 28389 OH2 TIP3 1375 26.735 -14.043 37.034 1.00 0.00 TIP3 O +ATOM 28390 H1 TIP3 1375 26.243 -14.840 37.343 1.00 0.00 TIP3 H +ATOM 28391 H2 TIP3 1375 27.579 -14.131 37.509 1.00 0.00 TIP3 H +ATOM 28392 OH2 TIP3 1376 28.282 -14.929 28.600 1.00 0.00 TIP3 O +ATOM 28393 H1 TIP3 1376 28.475 -14.235 27.925 1.00 0.00 TIP3 H +ATOM 28394 H2 TIP3 1376 28.769 -15.611 28.107 1.00 0.00 TIP3 H +ATOM 28395 OH2 TIP3 1377 19.864 -14.672 33.630 1.00 0.00 TIP3 O +ATOM 28396 H1 TIP3 1377 19.983 -14.240 34.491 1.00 0.00 TIP3 H +ATOM 28397 H2 TIP3 1377 19.386 -15.478 33.878 1.00 0.00 TIP3 H +ATOM 28398 OH2 TIP3 1378 27.917 -13.204 32.981 1.00 0.00 TIP3 O +ATOM 28399 H1 TIP3 1378 28.327 -13.898 32.421 1.00 0.00 TIP3 H +ATOM 28400 H2 TIP3 1378 27.437 -13.714 33.656 1.00 0.00 TIP3 H +ATOM 28401 OH2 TIP3 1379 24.718 -17.184 27.878 1.00 0.00 TIP3 O +ATOM 28402 H1 TIP3 1379 23.781 -17.190 28.167 1.00 0.00 TIP3 H +ATOM 28403 H2 TIP3 1379 25.210 -17.422 28.680 1.00 0.00 TIP3 H +ATOM 28404 OH2 TIP3 1380 19.527 -15.627 26.728 1.00 0.00 TIP3 O +ATOM 28405 H1 TIP3 1380 18.690 -15.504 26.231 1.00 0.00 TIP3 H +ATOM 28406 H2 TIP3 1380 19.850 -16.456 26.325 1.00 0.00 TIP3 H +ATOM 28407 OH2 TIP3 1381 23.155 -15.447 24.507 1.00 0.00 TIP3 O +ATOM 28408 H1 TIP3 1381 24.122 -15.626 24.516 1.00 0.00 TIP3 H +ATOM 28409 H2 TIP3 1381 22.979 -14.983 23.680 1.00 0.00 TIP3 H +ATOM 28410 OH2 TIP3 1382 29.150 -17.955 31.077 1.00 0.00 TIP3 O +ATOM 28411 H1 TIP3 1382 28.466 -17.946 31.782 1.00 0.00 TIP3 H +ATOM 28412 H2 TIP3 1382 28.632 -18.216 30.300 1.00 0.00 TIP3 H +ATOM 28413 OH2 TIP3 1383 21.883 -14.324 21.908 1.00 0.00 TIP3 O +ATOM 28414 H1 TIP3 1383 21.323 -14.827 21.308 1.00 0.00 TIP3 H +ATOM 28415 H2 TIP3 1383 22.752 -14.284 21.474 1.00 0.00 TIP3 H +ATOM 28416 OH2 TIP3 1384 32.366 -2.323 37.835 1.00 0.00 TIP3 O +ATOM 28417 H1 TIP3 1384 32.368 -2.003 36.892 1.00 0.00 TIP3 H +ATOM 28418 H2 TIP3 1384 33.199 -1.911 38.108 1.00 0.00 TIP3 H +ATOM 28419 OH2 TIP3 1385 20.006 -9.808 37.002 1.00 0.00 TIP3 O +ATOM 28420 H1 TIP3 1385 20.745 -9.611 37.605 1.00 0.00 TIP3 H +ATOM 28421 H2 TIP3 1385 19.253 -9.826 37.630 1.00 0.00 TIP3 H +ATOM 28422 OH2 TIP3 1386 25.910 -14.465 29.744 1.00 0.00 TIP3 O +ATOM 28423 H1 TIP3 1386 26.633 -14.872 29.212 1.00 0.00 TIP3 H +ATOM 28424 H2 TIP3 1386 25.889 -15.037 30.513 1.00 0.00 TIP3 H +ATOM 28425 OH2 TIP3 1387 20.997 -18.283 26.206 1.00 0.00 TIP3 O +ATOM 28426 H1 TIP3 1387 20.677 -19.202 26.233 1.00 0.00 TIP3 H +ATOM 28427 H2 TIP3 1387 21.803 -18.364 25.668 1.00 0.00 TIP3 H +ATOM 28428 OH2 TIP3 1388 24.655 -16.141 32.183 1.00 0.00 TIP3 O +ATOM 28429 H1 TIP3 1388 23.854 -15.581 32.209 1.00 0.00 TIP3 H +ATOM 28430 H2 TIP3 1388 25.223 -15.749 32.868 1.00 0.00 TIP3 H +ATOM 28431 OH2 TIP3 1389 25.267 -9.887 23.935 1.00 0.00 TIP3 O +ATOM 28432 H1 TIP3 1389 24.496 -10.292 23.485 1.00 0.00 TIP3 H +ATOM 28433 H2 TIP3 1389 24.954 -9.780 24.839 1.00 0.00 TIP3 H +ATOM 28434 OH2 TIP3 1390 32.517 -10.670 32.647 1.00 0.00 TIP3 O +ATOM 28435 H1 TIP3 1390 33.010 -10.134 31.990 1.00 0.00 TIP3 H +ATOM 28436 H2 TIP3 1390 31.625 -10.694 32.234 1.00 0.00 TIP3 H +ATOM 28437 OH2 TIP3 1391 28.966 -17.047 21.906 1.00 0.00 TIP3 O +ATOM 28438 H1 TIP3 1391 28.030 -16.873 22.003 1.00 0.00 TIP3 H +ATOM 28439 H2 TIP3 1391 29.357 -16.279 22.391 1.00 0.00 TIP3 H +ATOM 28440 OH2 TIP3 1392 26.741 -9.575 35.113 1.00 0.00 TIP3 O +ATOM 28441 H1 TIP3 1392 26.386 -10.043 35.876 1.00 0.00 TIP3 H +ATOM 28442 H2 TIP3 1392 26.483 -8.660 35.256 1.00 0.00 TIP3 H +ATOM 28443 OH2 TIP3 1393 29.842 -15.254 23.549 1.00 0.00 TIP3 O +ATOM 28444 H1 TIP3 1393 30.602 -15.248 24.172 1.00 0.00 TIP3 H +ATOM 28445 H2 TIP3 1393 29.818 -14.332 23.231 1.00 0.00 TIP3 H +ATOM 28446 OH2 TIP3 1394 20.381 -10.465 29.714 1.00 0.00 TIP3 O +ATOM 28447 H1 TIP3 1394 20.934 -10.614 28.928 1.00 0.00 TIP3 H +ATOM 28448 H2 TIP3 1394 20.396 -11.337 30.144 1.00 0.00 TIP3 H +ATOM 28449 OH2 TIP3 1395 17.370 -12.187 34.968 1.00 0.00 TIP3 O +ATOM 28450 H1 TIP3 1395 17.459 -12.621 35.828 1.00 0.00 TIP3 H +ATOM 28451 H2 TIP3 1395 16.708 -12.706 34.476 1.00 0.00 TIP3 H +ATOM 28452 OH2 TIP3 1396 24.361 -12.525 37.062 1.00 0.00 TIP3 O +ATOM 28453 H1 TIP3 1396 24.016 -12.897 36.235 1.00 0.00 TIP3 H +ATOM 28454 H2 TIP3 1396 25.269 -12.892 37.065 1.00 0.00 TIP3 H +ATOM 28455 OH2 TIP3 1397 29.063 -7.244 35.116 1.00 0.00 TIP3 O +ATOM 28456 H1 TIP3 1397 28.157 -7.016 34.860 1.00 0.00 TIP3 H +ATOM 28457 H2 TIP3 1397 29.065 -6.879 36.017 1.00 0.00 TIP3 H +ATOM 28458 OH2 TIP3 1398 34.667 -15.043 23.478 1.00 0.00 TIP3 O +ATOM 28459 H1 TIP3 1398 34.180 -15.312 22.684 1.00 0.00 TIP3 H +ATOM 28460 H2 TIP3 1398 34.810 -14.099 23.200 1.00 0.00 TIP3 H +ATOM 28461 OH2 TIP3 1399 34.653 -9.268 36.244 1.00 0.00 TIP3 O +ATOM 28462 H1 TIP3 1399 33.781 -8.893 35.962 1.00 0.00 TIP3 H +ATOM 28463 H2 TIP3 1399 35.194 -9.129 35.438 1.00 0.00 TIP3 H +ATOM 28464 OH2 TIP3 1400 32.977 -6.194 23.843 1.00 0.00 TIP3 O +ATOM 28465 H1 TIP3 1400 32.647 -7.038 24.154 1.00 0.00 TIP3 H +ATOM 28466 H2 TIP3 1400 33.268 -6.403 22.939 1.00 0.00 TIP3 H +ATOM 28467 OH2 TIP3 1401 30.228 -11.392 30.999 1.00 0.00 TIP3 O +ATOM 28468 H1 TIP3 1401 29.298 -11.539 30.762 1.00 0.00 TIP3 H +ATOM 28469 H2 TIP3 1401 30.653 -12.127 30.495 1.00 0.00 TIP3 H +ATOM 28470 OH2 TIP3 1402 22.613 -7.008 27.037 1.00 0.00 TIP3 O +ATOM 28471 H1 TIP3 1402 23.001 -6.132 26.857 1.00 0.00 TIP3 H +ATOM 28472 H2 TIP3 1402 21.691 -6.830 26.787 1.00 0.00 TIP3 H +ATOM 28473 OH2 TIP3 1403 24.066 -9.481 26.591 1.00 0.00 TIP3 O +ATOM 28474 H1 TIP3 1403 23.550 -8.661 26.546 1.00 0.00 TIP3 H +ATOM 28475 H2 TIP3 1403 23.381 -10.069 26.990 1.00 0.00 TIP3 H +ATOM 28476 OH2 TIP3 1404 24.575 -5.155 33.059 1.00 0.00 TIP3 O +ATOM 28477 H1 TIP3 1404 25.102 -4.452 32.647 1.00 0.00 TIP3 H +ATOM 28478 H2 TIP3 1404 25.259 -5.578 33.604 1.00 0.00 TIP3 H +ATOM 28479 OH2 TIP3 1405 22.871 -4.424 26.139 1.00 0.00 TIP3 O +ATOM 28480 H1 TIP3 1405 21.912 -4.290 26.269 1.00 0.00 TIP3 H +ATOM 28481 H2 TIP3 1405 23.202 -3.537 26.407 1.00 0.00 TIP3 H +ATOM 28482 OH2 TIP3 1406 28.044 -9.240 32.597 1.00 0.00 TIP3 O +ATOM 28483 H1 TIP3 1406 27.796 -9.422 33.522 1.00 0.00 TIP3 H +ATOM 28484 H2 TIP3 1406 28.721 -9.908 32.395 1.00 0.00 TIP3 H +ATOM 28485 OH2 TIP3 1407 30.370 -8.073 21.800 1.00 0.00 TIP3 O +ATOM 28486 H1 TIP3 1407 30.722 -8.640 22.507 1.00 0.00 TIP3 H +ATOM 28487 H2 TIP3 1407 29.451 -8.358 21.706 1.00 0.00 TIP3 H +ATOM 28488 OH2 TIP3 1408 30.693 -4.672 35.023 1.00 0.00 TIP3 O +ATOM 28489 H1 TIP3 1408 30.102 -5.135 34.419 1.00 0.00 TIP3 H +ATOM 28490 H2 TIP3 1408 31.094 -4.008 34.428 1.00 0.00 TIP3 H +ATOM 28491 OH2 TIP3 1409 34.950 -3.741 21.910 1.00 0.00 TIP3 O +ATOM 28492 H1 TIP3 1409 35.608 -3.074 21.695 1.00 0.00 TIP3 H +ATOM 28493 H2 TIP3 1409 34.194 -3.202 22.223 1.00 0.00 TIP3 H +ATOM 28494 OH2 TIP3 1410 19.001 -17.372 34.456 1.00 0.00 TIP3 O +ATOM 28495 H1 TIP3 1410 18.098 -17.008 34.452 1.00 0.00 TIP3 H +ATOM 28496 H2 TIP3 1410 18.889 -18.202 34.944 1.00 0.00 TIP3 H +ATOM 28497 OH2 TIP3 1411 31.251 -9.458 23.930 1.00 0.00 TIP3 O +ATOM 28498 H1 TIP3 1411 30.974 -10.250 24.445 1.00 0.00 TIP3 H +ATOM 28499 H2 TIP3 1411 32.208 -9.468 24.077 1.00 0.00 TIP3 H +ATOM 28500 OH2 TIP3 1412 18.674 -5.567 32.859 1.00 0.00 TIP3 O +ATOM 28501 H1 TIP3 1412 18.909 -6.507 32.895 1.00 0.00 TIP3 H +ATOM 28502 H2 TIP3 1412 18.849 -5.299 33.767 1.00 0.00 TIP3 H +ATOM 28503 OH2 TIP3 1413 19.838 -10.300 22.999 1.00 0.00 TIP3 O +ATOM 28504 H1 TIP3 1413 19.178 -9.933 23.630 1.00 0.00 TIP3 H +ATOM 28505 H2 TIP3 1413 20.442 -9.564 22.851 1.00 0.00 TIP3 H +ATOM 28506 OH2 TIP3 1414 27.773 -17.593 33.448 1.00 0.00 TIP3 O +ATOM 28507 H1 TIP3 1414 28.479 -17.522 34.098 1.00 0.00 TIP3 H +ATOM 28508 H2 TIP3 1414 27.364 -18.453 33.682 1.00 0.00 TIP3 H +ATOM 28509 OH2 TIP3 1415 28.582 -18.113 24.492 1.00 0.00 TIP3 O +ATOM 28510 H1 TIP3 1415 28.689 -17.537 23.726 1.00 0.00 TIP3 H +ATOM 28511 H2 TIP3 1415 29.011 -17.573 25.181 1.00 0.00 TIP3 H +ATOM 28512 OH2 TIP3 1416 25.662 -16.323 25.293 1.00 0.00 TIP3 O +ATOM 28513 H1 TIP3 1416 26.418 -15.686 25.326 1.00 0.00 TIP3 H +ATOM 28514 H2 TIP3 1416 25.418 -16.462 26.219 1.00 0.00 TIP3 H +ATOM 28515 OH2 TIP3 1417 26.267 -15.258 34.548 1.00 0.00 TIP3 O +ATOM 28516 H1 TIP3 1417 26.344 -14.708 35.356 1.00 0.00 TIP3 H +ATOM 28517 H2 TIP3 1417 26.938 -15.946 34.633 1.00 0.00 TIP3 H +ATOM 28518 OH2 TIP3 1418 26.613 -19.227 26.340 1.00 0.00 TIP3 O +ATOM 28519 H1 TIP3 1418 26.156 -18.514 26.802 1.00 0.00 TIP3 H +ATOM 28520 H2 TIP3 1418 27.214 -18.682 25.774 1.00 0.00 TIP3 H +ATOM 28521 OH2 TIP3 1419 23.590 -4.789 23.392 1.00 0.00 TIP3 O +ATOM 28522 H1 TIP3 1419 23.655 -3.998 22.853 1.00 0.00 TIP3 H +ATOM 28523 H2 TIP3 1419 23.276 -4.473 24.262 1.00 0.00 TIP3 H +ATOM 28524 OH2 TIP3 1420 32.404 -17.406 35.381 1.00 0.00 TIP3 O +ATOM 28525 H1 TIP3 1420 31.489 -17.070 35.253 1.00 0.00 TIP3 H +ATOM 28526 H2 TIP3 1420 32.727 -17.427 34.465 1.00 0.00 TIP3 H +ATOM 28527 OH2 TIP3 1421 30.967 -13.587 29.664 1.00 0.00 TIP3 O +ATOM 28528 H1 TIP3 1421 30.376 -13.962 28.986 1.00 0.00 TIP3 H +ATOM 28529 H2 TIP3 1421 31.594 -14.313 29.873 1.00 0.00 TIP3 H +ATOM 28530 OH2 TIP3 1422 18.763 -14.886 20.949 1.00 0.00 TIP3 O +ATOM 28531 H1 TIP3 1422 18.685 -14.062 21.436 1.00 0.00 TIP3 H +ATOM 28532 H2 TIP3 1422 17.859 -15.200 20.836 1.00 0.00 TIP3 H +ATOM 28533 OH2 TIP3 1423 32.108 -4.329 31.019 1.00 0.00 TIP3 O +ATOM 28534 H1 TIP3 1423 32.031 -3.662 30.309 1.00 0.00 TIP3 H +ATOM 28535 H2 TIP3 1423 33.060 -4.227 31.230 1.00 0.00 TIP3 H +ATOM 28536 OH2 TIP3 1424 19.602 -20.227 29.897 1.00 0.00 TIP3 O +ATOM 28537 H1 TIP3 1424 19.440 -20.207 28.930 1.00 0.00 TIP3 H +ATOM 28538 H2 TIP3 1424 19.204 -21.095 30.126 1.00 0.00 TIP3 H +ATOM 28539 OH2 TIP3 1425 18.461 -6.341 25.834 1.00 0.00 TIP3 O +ATOM 28540 H1 TIP3 1425 17.709 -5.797 26.080 1.00 0.00 TIP3 H +ATOM 28541 H2 TIP3 1425 19.051 -5.786 25.317 1.00 0.00 TIP3 H +ATOM 28542 OH2 TIP3 1426 17.710 -3.659 37.267 1.00 0.00 TIP3 O +ATOM 28543 H1 TIP3 1426 18.339 -3.823 37.993 1.00 0.00 TIP3 H +ATOM 28544 H2 TIP3 1426 17.361 -4.556 37.086 1.00 0.00 TIP3 H +ATOM 28545 OH2 TIP3 1427 22.503 -4.727 38.918 1.00 0.00 TIP3 O +ATOM 28546 H1 TIP3 1427 23.184 -5.368 39.138 1.00 0.00 TIP3 H +ATOM 28547 H2 TIP3 1427 22.351 -4.960 37.971 1.00 0.00 TIP3 H +ATOM 28548 OH2 TIP3 1428 28.825 -6.283 37.768 1.00 0.00 TIP3 O +ATOM 28549 H1 TIP3 1428 28.660 -7.233 37.932 1.00 0.00 TIP3 H +ATOM 28550 H2 TIP3 1428 29.713 -6.194 38.190 1.00 0.00 TIP3 H +ATOM 28551 OH2 TIP3 1429 17.616 -9.898 38.319 1.00 0.00 TIP3 O +ATOM 28552 H1 TIP3 1429 17.811 -10.804 38.020 1.00 0.00 TIP3 H +ATOM 28553 H2 TIP3 1429 16.939 -9.626 37.670 1.00 0.00 TIP3 H +ATOM 28554 OH2 TIP3 1430 24.371 -9.869 37.659 1.00 0.00 TIP3 O +ATOM 28555 H1 TIP3 1430 24.044 -9.535 36.803 1.00 0.00 TIP3 H +ATOM 28556 H2 TIP3 1430 24.423 -10.848 37.532 1.00 0.00 TIP3 H +ATOM 28557 OH2 TIP3 1431 30.044 -10.041 35.057 1.00 0.00 TIP3 O +ATOM 28558 H1 TIP3 1431 30.867 -9.490 35.040 1.00 0.00 TIP3 H +ATOM 28559 H2 TIP3 1431 29.386 -9.330 35.093 1.00 0.00 TIP3 H +ATOM 28560 OH2 TIP3 1432 18.617 -12.627 37.686 1.00 0.00 TIP3 O +ATOM 28561 H1 TIP3 1432 19.031 -13.492 37.594 1.00 0.00 TIP3 H +ATOM 28562 H2 TIP3 1432 18.388 -12.613 38.630 1.00 0.00 TIP3 H +ATOM 28563 OH2 TIP3 1433 23.168 -11.540 22.723 1.00 0.00 TIP3 O +ATOM 28564 H1 TIP3 1433 22.720 -12.074 23.397 1.00 0.00 TIP3 H +ATOM 28565 H2 TIP3 1433 23.590 -12.215 22.159 1.00 0.00 TIP3 H +ATOM 28566 OH2 TIP3 1434 22.478 -13.713 35.000 1.00 0.00 TIP3 O +ATOM 28567 H1 TIP3 1434 21.886 -12.984 35.245 1.00 0.00 TIP3 H +ATOM 28568 H2 TIP3 1434 22.908 -13.339 34.211 1.00 0.00 TIP3 H +ATOM 28569 OH2 TIP3 1435 24.328 -13.470 20.974 1.00 0.00 TIP3 O +ATOM 28570 H1 TIP3 1435 24.193 -13.391 20.032 1.00 0.00 TIP3 H +ATOM 28571 H2 TIP3 1435 25.249 -13.161 21.084 1.00 0.00 TIP3 H +ATOM 28572 OH2 TIP3 1436 27.589 -11.106 38.390 1.00 0.00 TIP3 O +ATOM 28573 H1 TIP3 1436 28.526 -11.205 38.191 1.00 0.00 TIP3 H +ATOM 28574 H2 TIP3 1436 27.391 -11.893 38.925 1.00 0.00 TIP3 H +ATOM 28575 OH2 TIP3 1437 22.910 -16.321 36.040 1.00 0.00 TIP3 O +ATOM 28576 H1 TIP3 1437 23.046 -17.012 35.366 1.00 0.00 TIP3 H +ATOM 28577 H2 TIP3 1437 22.845 -15.505 35.504 1.00 0.00 TIP3 H +ATOM 28578 OH2 TIP3 1438 23.318 -17.957 33.630 1.00 0.00 TIP3 O +ATOM 28579 H1 TIP3 1438 23.817 -17.468 32.929 1.00 0.00 TIP3 H +ATOM 28580 H2 TIP3 1438 22.412 -18.001 33.247 1.00 0.00 TIP3 H +ATOM 28581 OH2 TIP3 1439 24.836 -12.419 33.870 1.00 0.00 TIP3 O +ATOM 28582 H1 TIP3 1439 25.589 -12.597 33.291 1.00 0.00 TIP3 H +ATOM 28583 H2 TIP3 1439 24.458 -11.598 33.505 1.00 0.00 TIP3 H +ATOM 28584 OH2 TIP3 1440 29.229 -14.720 38.789 1.00 0.00 TIP3 O +ATOM 28585 H1 TIP3 1440 29.506 -15.645 38.704 1.00 0.00 TIP3 H +ATOM 28586 H2 TIP3 1440 30.075 -14.250 38.883 1.00 0.00 TIP3 H +ATOM 28587 OH2 TIP3 1441 30.577 -11.901 37.022 1.00 0.00 TIP3 O +ATOM 28588 H1 TIP3 1441 30.329 -11.171 36.412 1.00 0.00 TIP3 H +ATOM 28589 H2 TIP3 1441 31.543 -11.906 36.847 1.00 0.00 TIP3 H +ATOM 28590 OH2 TIP3 1442 21.358 -15.070 37.981 1.00 0.00 TIP3 O +ATOM 28591 H1 TIP3 1442 20.592 -15.657 37.835 1.00 0.00 TIP3 H +ATOM 28592 H2 TIP3 1442 22.002 -15.445 37.351 1.00 0.00 TIP3 H +ATOM 28593 OH2 TIP3 1443 24.099 -20.499 33.999 1.00 0.00 TIP3 O +ATOM 28594 H1 TIP3 1443 23.885 -19.542 33.921 1.00 0.00 TIP3 H +ATOM 28595 H2 TIP3 1443 23.387 -20.872 33.464 1.00 0.00 TIP3 H +ATOM 28596 OH2 TIP3 1444 25.359 -16.184 37.664 1.00 0.00 TIP3 O +ATOM 28597 H1 TIP3 1444 25.017 -16.422 38.549 1.00 0.00 TIP3 H +ATOM 28598 H2 TIP3 1444 24.593 -16.394 37.101 1.00 0.00 TIP3 H +ATOM 28599 OH2 TIP3 1445 28.085 -17.006 36.797 1.00 0.00 TIP3 O +ATOM 28600 H1 TIP3 1445 27.117 -16.962 36.872 1.00 0.00 TIP3 H +ATOM 28601 H2 TIP3 1445 28.326 -17.666 37.481 1.00 0.00 TIP3 H +ATOM 28602 OH2 TIP3 1446 29.628 -18.415 38.616 1.00 0.00 TIP3 O +ATOM 28603 H1 TIP3 1446 29.617 -19.393 38.660 1.00 0.00 TIP3 H +ATOM 28604 H2 TIP3 1446 29.460 -18.126 39.531 1.00 0.00 TIP3 H +ATOM 28605 OH2 TIP3 1447 19.431 -17.119 37.771 1.00 0.00 TIP3 O +ATOM 28606 H1 TIP3 1447 19.656 -17.867 37.194 1.00 0.00 TIP3 H +ATOM 28607 H2 TIP3 1447 19.309 -17.553 38.639 1.00 0.00 TIP3 H +ATOM 28608 OH2 TIP3 1448 24.281 -21.062 36.694 1.00 0.00 TIP3 O +ATOM 28609 H1 TIP3 1448 24.945 -21.786 36.719 1.00 0.00 TIP3 H +ATOM 28610 H2 TIP3 1448 24.167 -20.987 35.725 1.00 0.00 TIP3 H +ATOM 28611 OH2 TIP3 1449 24.677 -19.524 38.853 1.00 0.00 TIP3 O +ATOM 28612 H1 TIP3 1449 24.474 -20.034 38.031 1.00 0.00 TIP3 H +ATOM 28613 H2 TIP3 1449 24.099 -18.741 38.756 1.00 0.00 TIP3 H +ATOM 28614 OH2 TIP3 1450 16.544 -2.688 26.367 1.00 0.00 TIP3 O +ATOM 28615 H1 TIP3 1450 15.723 -3.049 26.045 1.00 0.00 TIP3 H +ATOM 28616 H2 TIP3 1450 16.726 -3.228 27.160 1.00 0.00 TIP3 H +ATOM 28617 OH2 TIP3 1451 17.292 -4.505 28.339 1.00 0.00 TIP3 O +ATOM 28618 H1 TIP3 1451 16.913 -5.368 28.599 1.00 0.00 TIP3 H +ATOM 28619 H2 TIP3 1451 17.518 -4.169 29.226 1.00 0.00 TIP3 H +ATOM 28620 OH2 TIP3 1452 34.605 -3.232 31.185 1.00 0.00 TIP3 O +ATOM 28621 H1 TIP3 1452 34.841 -3.643 32.043 1.00 0.00 TIP3 H +ATOM 28622 H2 TIP3 1452 35.513 -3.077 30.898 1.00 0.00 TIP3 H +ATOM 28623 OH2 TIP3 1453 34.327 -4.064 34.122 1.00 0.00 TIP3 O +ATOM 28624 H1 TIP3 1453 33.932 -4.885 33.778 1.00 0.00 TIP3 H +ATOM 28625 H2 TIP3 1453 34.863 -4.483 34.817 1.00 0.00 TIP3 H +ATOM 28626 OH2 TIP3 1454 32.858 -8.702 39.571 1.00 0.00 TIP3 O +ATOM 28627 H1 TIP3 1454 31.937 -8.525 39.290 1.00 0.00 TIP3 H +ATOM 28628 H2 TIP3 1454 33.194 -7.849 39.215 1.00 0.00 TIP3 H +ATOM 28629 OH2 TIP3 1455 34.115 -10.021 24.364 1.00 0.00 TIP3 O +ATOM 28630 H1 TIP3 1455 35.006 -9.629 24.424 1.00 0.00 TIP3 H +ATOM 28631 H2 TIP3 1455 34.176 -10.768 25.000 1.00 0.00 TIP3 H +ATOM 28632 OH2 TIP3 1456 34.577 -11.922 26.163 1.00 0.00 TIP3 O +ATOM 28633 H1 TIP3 1456 33.839 -12.466 26.523 1.00 0.00 TIP3 H +ATOM 28634 H2 TIP3 1456 35.121 -11.825 26.967 1.00 0.00 TIP3 H +ATOM 28635 OH2 TIP3 1457 34.301 -9.306 31.201 1.00 0.00 TIP3 O +ATOM 28636 H1 TIP3 1457 35.104 -9.685 30.798 1.00 0.00 TIP3 H +ATOM 28637 H2 TIP3 1457 34.434 -8.356 31.000 1.00 0.00 TIP3 H +ATOM 28638 OH2 TIP3 1458 32.821 -6.395 33.446 1.00 0.00 TIP3 O +ATOM 28639 H1 TIP3 1458 32.163 -6.011 34.039 1.00 0.00 TIP3 H +ATOM 28640 H2 TIP3 1458 32.272 -6.727 32.703 1.00 0.00 TIP3 H +ATOM 28641 OH2 TIP3 1459 34.707 -12.149 22.723 1.00 0.00 TIP3 O +ATOM 28642 H1 TIP3 1459 34.353 -11.907 21.847 1.00 0.00 TIP3 H +ATOM 28643 H2 TIP3 1459 34.729 -11.301 23.191 1.00 0.00 TIP3 H +ATOM 28644 OH2 TIP3 1460 32.937 -13.744 27.073 1.00 0.00 TIP3 O +ATOM 28645 H1 TIP3 1460 32.273 -14.323 26.649 1.00 0.00 TIP3 H +ATOM 28646 H2 TIP3 1460 32.247 -13.249 27.551 1.00 0.00 TIP3 H +ATOM 28647 OH2 TIP3 1461 17.320 -11.508 30.839 1.00 0.00 TIP3 O +ATOM 28648 H1 TIP3 1461 17.452 -11.469 29.864 1.00 0.00 TIP3 H +ATOM 28649 H2 TIP3 1461 18.240 -11.580 31.159 1.00 0.00 TIP3 H +ATOM 28650 OH2 TIP3 1462 33.172 -11.556 36.493 1.00 0.00 TIP3 O +ATOM 28651 H1 TIP3 1462 33.822 -12.283 36.596 1.00 0.00 TIP3 H +ATOM 28652 H2 TIP3 1462 33.770 -10.771 36.452 1.00 0.00 TIP3 H +ATOM 28653 OH2 TIP3 1463 34.754 -13.650 37.054 1.00 0.00 TIP3 O +ATOM 28654 H1 TIP3 1463 33.859 -14.030 36.945 1.00 0.00 TIP3 H +ATOM 28655 H2 TIP3 1463 35.309 -14.457 37.023 1.00 0.00 TIP3 H +ATOM 28656 OH2 TIP3 1464 32.037 -15.919 25.057 1.00 0.00 TIP3 O +ATOM 28657 H1 TIP3 1464 32.257 -16.840 25.271 1.00 0.00 TIP3 H +ATOM 28658 H2 TIP3 1464 32.869 -15.482 24.881 1.00 0.00 TIP3 H +ATOM 28659 OH2 TIP3 1465 32.673 -15.409 30.656 1.00 0.00 TIP3 O +ATOM 28660 H1 TIP3 1465 33.616 -15.135 30.628 1.00 0.00 TIP3 H +ATOM 28661 H2 TIP3 1465 32.475 -15.230 31.584 1.00 0.00 TIP3 H +ATOM 28662 OH2 TIP3 1466 32.717 -14.654 33.429 1.00 0.00 TIP3 O +ATOM 28663 H1 TIP3 1466 31.830 -14.376 33.736 1.00 0.00 TIP3 H +ATOM 28664 H2 TIP3 1466 33.150 -13.794 33.217 1.00 0.00 TIP3 H +ATOM 28665 OH2 TIP3 1467 16.994 -16.101 37.024 1.00 0.00 TIP3 O +ATOM 28666 H1 TIP3 1467 17.927 -16.345 37.196 1.00 0.00 TIP3 H +ATOM 28667 H2 TIP3 1467 16.517 -16.936 37.223 1.00 0.00 TIP3 H +ATOM 28668 OH2 TIP3 1468 34.367 -20.324 38.516 1.00 0.00 TIP3 O +ATOM 28669 H1 TIP3 1468 35.021 -21.065 38.463 1.00 0.00 TIP3 H +ATOM 28670 H2 TIP3 1468 34.996 -19.636 38.242 1.00 0.00 TIP3 H +ATOM 28671 OH2 TIP3 1469 32.281 -18.588 25.130 1.00 0.00 TIP3 O +ATOM 28672 H1 TIP3 1469 32.333 -18.943 26.020 1.00 0.00 TIP3 H +ATOM 28673 H2 TIP3 1469 31.794 -19.301 24.668 1.00 0.00 TIP3 H +ATOM 28674 OH2 TIP3 1470 18.175 -17.820 29.935 1.00 0.00 TIP3 O +ATOM 28675 H1 TIP3 1470 18.661 -18.655 30.083 1.00 0.00 TIP3 H +ATOM 28676 H2 TIP3 1470 18.797 -17.129 30.189 1.00 0.00 TIP3 H +ATOM 28677 OH2 TIP3 1471 16.608 -14.904 30.959 1.00 0.00 TIP3 O +ATOM 28678 H1 TIP3 1471 17.042 -15.067 30.106 1.00 0.00 TIP3 H +ATOM 28679 H2 TIP3 1471 16.934 -14.009 31.129 1.00 0.00 TIP3 H +ATOM 28680 OH2 TIP3 1472 34.569 -18.272 36.949 1.00 0.00 TIP3 O +ATOM 28681 H1 TIP3 1472 33.612 -18.196 37.105 1.00 0.00 TIP3 H +ATOM 28682 H2 TIP3 1472 34.530 -19.056 36.381 1.00 0.00 TIP3 H +ATOM 28683 OH2 TIP3 1473 34.658 -18.715 21.952 1.00 0.00 TIP3 O +ATOM 28684 H1 TIP3 1473 34.971 -19.267 21.221 1.00 0.00 TIP3 H +ATOM 28685 H2 TIP3 1473 35.151 -17.896 21.769 1.00 0.00 TIP3 H +ATOM 28686 OH2 TIP3 1474 16.819 -18.645 24.815 1.00 0.00 TIP3 O +ATOM 28687 H1 TIP3 1474 15.890 -18.389 24.807 1.00 0.00 TIP3 H +ATOM 28688 H2 TIP3 1474 17.200 -18.016 24.214 1.00 0.00 TIP3 H +ATOM 28689 OH2 TIP3 1475 31.687 -3.206 26.683 1.00 0.00 TIP3 O +ATOM 28690 H1 TIP3 1475 32.220 -3.918 26.296 1.00 0.00 TIP3 H +ATOM 28691 H2 TIP3 1475 32.058 -3.130 27.573 1.00 0.00 TIP3 H +ATOM 28692 OH2 TIP3 1476 16.777 -19.949 33.257 1.00 0.00 TIP3 O +ATOM 28693 H1 TIP3 1476 16.070 -20.074 33.909 1.00 0.00 TIP3 H +ATOM 28694 H2 TIP3 1476 16.372 -19.263 32.691 1.00 0.00 TIP3 H +ATOM 28695 OH2 TIP3 1477 19.054 -6.689 37.405 1.00 0.00 TIP3 O +ATOM 28696 H1 TIP3 1477 18.215 -6.500 36.940 1.00 0.00 TIP3 H +ATOM 28697 H2 TIP3 1477 18.759 -6.812 38.307 1.00 0.00 TIP3 H +ATOM 28698 OH2 TIP3 1478 21.901 -5.692 33.658 1.00 0.00 TIP3 O +ATOM 28699 H1 TIP3 1478 21.616 -4.799 33.410 1.00 0.00 TIP3 H +ATOM 28700 H2 TIP3 1478 22.838 -5.621 33.376 1.00 0.00 TIP3 H +ATOM 28701 OH2 TIP3 1479 26.224 -4.269 36.557 1.00 0.00 TIP3 O +ATOM 28702 H1 TIP3 1479 26.382 -4.647 37.439 1.00 0.00 TIP3 H +ATOM 28703 H2 TIP3 1479 27.125 -3.931 36.308 1.00 0.00 TIP3 H +ATOM 28704 OH2 TIP3 1480 28.494 -3.008 35.893 1.00 0.00 TIP3 O +ATOM 28705 H1 TIP3 1480 29.265 -3.547 35.633 1.00 0.00 TIP3 H +ATOM 28706 H2 TIP3 1480 28.876 -2.545 36.671 1.00 0.00 TIP3 H +ATOM 28707 OH2 TIP3 1481 33.542 -20.389 34.986 1.00 0.00 TIP3 O +ATOM 28708 H1 TIP3 1481 32.710 -20.092 34.573 1.00 0.00 TIP3 H +ATOM 28709 H2 TIP3 1481 33.697 -21.238 34.517 1.00 0.00 TIP3 H +ATOM 28710 OH2 TIP3 1482 19.321 -2.462 33.632 1.00 0.00 TIP3 O +ATOM 28711 H1 TIP3 1482 18.590 -1.944 33.257 1.00 0.00 TIP3 H +ATOM 28712 H2 TIP3 1482 19.038 -2.606 34.545 1.00 0.00 TIP3 H +ATOM 28713 OH2 TIP3 1483 21.790 -2.897 32.712 1.00 0.00 TIP3 O +ATOM 28714 H1 TIP3 1483 20.898 -2.742 33.109 1.00 0.00 TIP3 H +ATOM 28715 H2 TIP3 1483 21.746 -2.286 31.957 1.00 0.00 TIP3 H +ATOM 28716 OH2 TIP3 1484 26.490 -2.963 31.873 1.00 0.00 TIP3 O +ATOM 28717 H1 TIP3 1484 26.016 -2.388 31.260 1.00 0.00 TIP3 H +ATOM 28718 H2 TIP3 1484 26.646 -2.362 32.629 1.00 0.00 TIP3 H +ATOM 28719 OH2 TIP3 1485 28.708 -4.211 33.037 1.00 0.00 TIP3 O +ATOM 28720 H1 TIP3 1485 27.956 -3.910 32.495 1.00 0.00 TIP3 H +ATOM 28721 H2 TIP3 1485 29.293 -3.436 32.910 1.00 0.00 TIP3 H +ATOM 28722 OH2 TIP3 1486 31.210 -2.592 33.074 1.00 0.00 TIP3 O +ATOM 28723 H1 TIP3 1486 31.335 -1.622 32.922 1.00 0.00 TIP3 H +ATOM 28724 H2 TIP3 1486 31.621 -2.956 32.270 1.00 0.00 TIP3 H +ATOM 28725 OH2 TIP3 1487 18.829 -3.789 30.586 1.00 0.00 TIP3 O +ATOM 28726 H1 TIP3 1487 18.694 -4.279 31.428 1.00 0.00 TIP3 H +ATOM 28727 H2 TIP3 1487 19.621 -4.223 30.215 1.00 0.00 TIP3 H +ATOM 28728 OH2 TIP3 1488 20.895 -5.124 29.195 1.00 0.00 TIP3 O +ATOM 28729 H1 TIP3 1488 20.707 -6.026 29.523 1.00 0.00 TIP3 H +ATOM 28730 H2 TIP3 1488 21.707 -4.914 29.700 1.00 0.00 TIP3 H +ATOM 28731 OH2 TIP3 1489 23.488 -4.660 30.120 1.00 0.00 TIP3 O +ATOM 28732 H1 TIP3 1489 23.651 -5.595 29.920 1.00 0.00 TIP3 H +ATOM 28733 H2 TIP3 1489 23.528 -4.654 31.091 1.00 0.00 TIP3 H +ATOM 28734 OH2 TIP3 1490 26.920 -18.993 29.302 1.00 0.00 TIP3 O +ATOM 28735 H1 TIP3 1490 26.210 -19.606 29.546 1.00 0.00 TIP3 H +ATOM 28736 H2 TIP3 1490 27.430 -19.527 28.685 1.00 0.00 TIP3 H +ATOM 28737 OH2 TIP3 1491 31.911 -21.038 29.341 1.00 0.00 TIP3 O +ATOM 28738 H1 TIP3 1491 32.585 -20.423 28.953 1.00 0.00 TIP3 H +ATOM 28739 H2 TIP3 1491 31.075 -20.588 29.108 1.00 0.00 TIP3 H +ATOM 28740 OH2 TIP3 1492 33.781 -19.846 28.110 1.00 0.00 TIP3 O +ATOM 28741 H1 TIP3 1492 34.353 -20.430 27.576 1.00 0.00 TIP3 H +ATOM 28742 H2 TIP3 1492 34.160 -18.948 28.192 1.00 0.00 TIP3 H +ATOM 28743 OH2 TIP3 1493 19.339 -20.363 27.133 1.00 0.00 TIP3 O +ATOM 28744 H1 TIP3 1493 18.511 -20.487 26.629 1.00 0.00 TIP3 H +ATOM 28745 H2 TIP3 1493 19.737 -21.252 27.051 1.00 0.00 TIP3 H +ATOM 28746 OH2 TIP3 1494 18.007 -20.589 22.795 1.00 0.00 TIP3 O +ATOM 28747 H1 TIP3 1494 18.514 -19.942 22.264 1.00 0.00 TIP3 H +ATOM 28748 H2 TIP3 1494 17.542 -20.029 23.446 1.00 0.00 TIP3 H +ATOM 28749 OH2 TIP3 1495 23.732 -20.540 26.943 1.00 0.00 TIP3 O +ATOM 28750 H1 TIP3 1495 24.572 -20.078 26.755 1.00 0.00 TIP3 H +ATOM 28751 H2 TIP3 1495 23.761 -20.635 27.894 1.00 0.00 TIP3 H +ATOM 28752 OH2 TIP3 1496 29.539 -20.393 28.445 1.00 0.00 TIP3 O +ATOM 28753 H1 TIP3 1496 29.340 -20.270 27.510 1.00 0.00 TIP3 H +ATOM 28754 H2 TIP3 1496 29.136 -21.281 28.623 1.00 0.00 TIP3 H +ATOM 28755 OH2 TIP3 1497 30.672 -20.422 24.068 1.00 0.00 TIP3 O +ATOM 28756 H1 TIP3 1497 29.916 -19.803 24.078 1.00 0.00 TIP3 H +ATOM 28757 H2 TIP3 1497 30.263 -21.251 24.417 1.00 0.00 TIP3 H +ATOM 28758 OH2 TIP3 1498 19.891 -18.739 21.411 1.00 0.00 TIP3 O +ATOM 28759 H1 TIP3 1498 20.488 -19.237 20.824 1.00 0.00 TIP3 H +ATOM 28760 H2 TIP3 1498 20.559 -18.279 21.931 1.00 0.00 TIP3 H +ATOM 28761 OH2 TIP3 1499 33.619 -3.844 24.866 1.00 0.00 TIP3 O +ATOM 28762 H1 TIP3 1499 33.340 -4.647 24.366 1.00 0.00 TIP3 H +ATOM 28763 H2 TIP3 1499 33.463 -3.134 24.209 1.00 0.00 TIP3 H +ATOM 28764 OH2 TIP3 1500 19.190 -19.864 36.495 1.00 0.00 TIP3 O +ATOM 28765 H1 TIP3 1500 18.745 -20.596 36.948 1.00 0.00 TIP3 H +ATOM 28766 H2 TIP3 1500 20.059 -19.849 36.973 1.00 0.00 TIP3 H +ATOM 28767 OH2 TIP3 1501 21.145 -20.418 38.220 1.00 0.00 TIP3 O +ATOM 28768 H1 TIP3 1501 22.059 -20.721 38.032 1.00 0.00 TIP3 H +ATOM 28769 H2 TIP3 1501 20.801 -21.221 38.658 1.00 0.00 TIP3 H +ATOM 28770 OH2 TIP3 1502 29.544 -21.130 38.368 1.00 0.00 TIP3 O +ATOM 28771 H1 TIP3 1502 29.648 -21.632 39.202 1.00 0.00 TIP3 H +ATOM 28772 H2 TIP3 1502 30.461 -21.174 38.016 1.00 0.00 TIP3 H +ATOM 28773 OH2 TIP3 1503 32.974 -4.319 36.383 1.00 0.00 TIP3 O +ATOM 28774 H1 TIP3 1503 32.286 -5.021 36.328 1.00 0.00 TIP3 H +ATOM 28775 H2 TIP3 1503 32.699 -3.909 37.215 1.00 0.00 TIP3 H +ATOM 28776 OH2 TIP3 1504 38.437 -12.248 32.021 1.00 0.00 TIP3 O +ATOM 28777 H1 TIP3 1504 38.542 -12.987 32.661 1.00 0.00 TIP3 H +ATOM 28778 H2 TIP3 1504 39.239 -11.741 32.204 1.00 0.00 TIP3 H +ATOM 28779 OH2 TIP3 1505 39.086 -8.235 30.770 1.00 0.00 TIP3 O +ATOM 28780 H1 TIP3 1505 38.971 -8.972 30.144 1.00 0.00 TIP3 H +ATOM 28781 H2 TIP3 1505 39.989 -7.942 30.583 1.00 0.00 TIP3 H +ATOM 28782 OH2 TIP3 1506 35.935 -14.407 25.936 1.00 0.00 TIP3 O +ATOM 28783 H1 TIP3 1506 35.604 -13.480 26.009 1.00 0.00 TIP3 H +ATOM 28784 H2 TIP3 1506 35.264 -14.744 25.329 1.00 0.00 TIP3 H +ATOM 28785 OH2 TIP3 1507 36.709 -12.069 28.140 1.00 0.00 TIP3 O +ATOM 28786 H1 TIP3 1507 37.026 -12.858 28.616 1.00 0.00 TIP3 H +ATOM 28787 H2 TIP3 1507 37.441 -11.886 27.531 1.00 0.00 TIP3 H +ATOM 28788 OH2 TIP3 1508 37.338 -14.577 29.198 1.00 0.00 TIP3 O +ATOM 28789 H1 TIP3 1508 38.045 -15.052 29.665 1.00 0.00 TIP3 H +ATOM 28790 H2 TIP3 1508 37.566 -14.787 28.281 1.00 0.00 TIP3 H +ATOM 28791 OH2 TIP3 1509 39.555 -17.979 32.486 1.00 0.00 TIP3 O +ATOM 28792 H1 TIP3 1509 39.303 -17.452 31.708 1.00 0.00 TIP3 H +ATOM 28793 H2 TIP3 1509 38.892 -17.703 33.156 1.00 0.00 TIP3 H +ATOM 28794 OH2 TIP3 1510 39.051 -16.543 30.334 1.00 0.00 TIP3 O +ATOM 28795 H1 TIP3 1510 39.492 -15.827 30.874 1.00 0.00 TIP3 H +ATOM 28796 H2 TIP3 1510 39.772 -16.757 29.711 1.00 0.00 TIP3 H +ATOM 28797 OH2 TIP3 1511 36.688 -8.856 24.350 1.00 0.00 TIP3 O +ATOM 28798 H1 TIP3 1511 36.397 -8.500 23.490 1.00 0.00 TIP3 H +ATOM 28799 H2 TIP3 1511 36.762 -8.033 24.870 1.00 0.00 TIP3 H +ATOM 28800 OH2 TIP3 1512 38.882 -11.813 34.816 1.00 0.00 TIP3 O +ATOM 28801 H1 TIP3 1512 39.074 -11.110 35.464 1.00 0.00 TIP3 H +ATOM 28802 H2 TIP3 1512 37.960 -11.616 34.596 1.00 0.00 TIP3 H +ATOM 28803 OH2 TIP3 1513 39.894 -11.949 24.915 1.00 0.00 TIP3 O +ATOM 28804 H1 TIP3 1513 39.642 -11.176 24.371 1.00 0.00 TIP3 H +ATOM 28805 H2 TIP3 1513 39.221 -12.588 24.668 1.00 0.00 TIP3 H +ATOM 28806 OH2 TIP3 1514 35.954 -9.661 33.849 1.00 0.00 TIP3 O +ATOM 28807 H1 TIP3 1514 35.554 -9.706 32.967 1.00 0.00 TIP3 H +ATOM 28808 H2 TIP3 1514 36.123 -10.603 34.028 1.00 0.00 TIP3 H +ATOM 28809 OH2 TIP3 1515 35.752 -7.240 30.094 1.00 0.00 TIP3 O +ATOM 28810 H1 TIP3 1515 36.648 -7.208 30.479 1.00 0.00 TIP3 H +ATOM 28811 H2 TIP3 1515 35.461 -6.518 30.710 1.00 0.00 TIP3 H +ATOM 28812 OH2 TIP3 1516 38.848 -4.275 26.869 1.00 0.00 TIP3 O +ATOM 28813 H1 TIP3 1516 39.022 -4.609 27.768 1.00 0.00 TIP3 H +ATOM 28814 H2 TIP3 1516 37.975 -4.663 26.720 1.00 0.00 TIP3 H +ATOM 28815 OH2 TIP3 1517 38.303 -8.461 34.818 1.00 0.00 TIP3 O +ATOM 28816 H1 TIP3 1517 38.506 -8.730 35.723 1.00 0.00 TIP3 H +ATOM 28817 H2 TIP3 1517 37.395 -8.738 34.605 1.00 0.00 TIP3 H +ATOM 28818 OH2 TIP3 1518 38.637 -14.637 33.680 1.00 0.00 TIP3 O +ATOM 28819 H1 TIP3 1518 38.768 -14.252 34.554 1.00 0.00 TIP3 H +ATOM 28820 H2 TIP3 1518 38.294 -15.521 33.871 1.00 0.00 TIP3 H +ATOM 28821 OH2 TIP3 1519 35.292 -17.523 27.748 1.00 0.00 TIP3 O +ATOM 28822 H1 TIP3 1519 35.861 -17.526 28.567 1.00 0.00 TIP3 H +ATOM 28823 H2 TIP3 1519 35.863 -17.679 26.996 1.00 0.00 TIP3 H +ATOM 28824 OH2 TIP3 1520 36.819 -16.587 22.984 1.00 0.00 TIP3 O +ATOM 28825 H1 TIP3 1520 37.144 -16.158 22.181 1.00 0.00 TIP3 H +ATOM 28826 H2 TIP3 1520 36.021 -16.043 23.154 1.00 0.00 TIP3 H +ATOM 28827 OH2 TIP3 1521 38.361 -15.451 26.688 1.00 0.00 TIP3 O +ATOM 28828 H1 TIP3 1521 37.555 -15.244 26.170 1.00 0.00 TIP3 H +ATOM 28829 H2 TIP3 1521 38.866 -16.139 26.234 1.00 0.00 TIP3 H +ATOM 28830 OH2 TIP3 1522 38.881 -9.849 37.040 1.00 0.00 TIP3 O +ATOM 28831 H1 TIP3 1522 39.499 -9.509 37.676 1.00 0.00 TIP3 H +ATOM 28832 H2 TIP3 1522 38.050 -9.757 37.550 1.00 0.00 TIP3 H +ATOM 28833 OH2 TIP3 1523 -40.332 -18.698 26.215 1.00 0.00 TIP3 O +ATOM 28834 H1 TIP3 1523 -40.444 -19.676 26.211 1.00 0.00 TIP3 H +ATOM 28835 H2 TIP3 1523 -39.481 -18.666 25.740 1.00 0.00 TIP3 H +ATOM 28836 OH2 TIP3 1524 39.043 -10.585 29.415 1.00 0.00 TIP3 O +ATOM 28837 H1 TIP3 1524 39.871 -10.549 28.911 1.00 0.00 TIP3 H +ATOM 28838 H2 TIP3 1524 39.213 -11.276 30.092 1.00 0.00 TIP3 H +ATOM 28839 OH2 TIP3 1525 36.184 -12.090 34.941 1.00 0.00 TIP3 O +ATOM 28840 H1 TIP3 1525 36.353 -12.575 35.768 1.00 0.00 TIP3 H +ATOM 28841 H2 TIP3 1525 35.574 -12.693 34.475 1.00 0.00 TIP3 H +ATOM 28842 OH2 TIP3 1526 37.504 -12.243 21.688 1.00 0.00 TIP3 O +ATOM 28843 H1 TIP3 1526 37.924 -11.458 22.061 1.00 0.00 TIP3 H +ATOM 28844 H2 TIP3 1526 36.543 -12.056 21.710 1.00 0.00 TIP3 H +ATOM 28845 OH2 TIP3 1527 37.814 -17.418 34.468 1.00 0.00 TIP3 O +ATOM 28846 H1 TIP3 1527 36.927 -17.028 34.449 1.00 0.00 TIP3 H +ATOM 28847 H2 TIP3 1527 37.689 -18.239 34.973 1.00 0.00 TIP3 H +ATOM 28848 OH2 TIP3 1528 38.572 -5.875 33.735 1.00 0.00 TIP3 O +ATOM 28849 H1 TIP3 1528 38.036 -6.386 33.104 1.00 0.00 TIP3 H +ATOM 28850 H2 TIP3 1528 37.895 -5.185 33.839 1.00 0.00 TIP3 H +ATOM 28851 OH2 TIP3 1529 38.842 -10.248 23.141 1.00 0.00 TIP3 O +ATOM 28852 H1 TIP3 1529 38.079 -9.904 23.647 1.00 0.00 TIP3 H +ATOM 28853 H2 TIP3 1529 39.205 -9.403 22.832 1.00 0.00 TIP3 H +ATOM 28854 OH2 TIP3 1530 39.100 -7.661 22.006 1.00 0.00 TIP3 O +ATOM 28855 H1 TIP3 1530 39.747 -7.026 22.329 1.00 0.00 TIP3 H +ATOM 28856 H2 TIP3 1530 39.693 -8.097 21.375 1.00 0.00 TIP3 H +ATOM 28857 OH2 TIP3 1531 38.406 -20.141 29.827 1.00 0.00 TIP3 O +ATOM 28858 H1 TIP3 1531 38.268 -20.241 28.878 1.00 0.00 TIP3 H +ATOM 28859 H2 TIP3 1531 38.089 -21.013 30.160 1.00 0.00 TIP3 H +ATOM 28860 OH2 TIP3 1532 37.307 -6.322 25.939 1.00 0.00 TIP3 O +ATOM 28861 H1 TIP3 1532 36.491 -5.808 25.870 1.00 0.00 TIP3 H +ATOM 28862 H2 TIP3 1532 37.827 -5.919 25.227 1.00 0.00 TIP3 H +ATOM 28863 OH2 TIP3 1533 36.609 -3.637 37.237 1.00 0.00 TIP3 O +ATOM 28864 H1 TIP3 1533 37.159 -3.842 38.015 1.00 0.00 TIP3 H +ATOM 28865 H2 TIP3 1533 36.174 -4.492 37.049 1.00 0.00 TIP3 H +ATOM 28866 OH2 TIP3 1534 36.519 -9.912 38.313 1.00 0.00 TIP3 O +ATOM 28867 H1 TIP3 1534 36.649 -10.815 37.978 1.00 0.00 TIP3 H +ATOM 28868 H2 TIP3 1534 35.794 -9.620 37.732 1.00 0.00 TIP3 H +ATOM 28869 OH2 TIP3 1535 37.460 -12.620 37.687 1.00 0.00 TIP3 O +ATOM 28870 H1 TIP3 1535 37.789 -13.517 37.549 1.00 0.00 TIP3 H +ATOM 28871 H2 TIP3 1535 37.229 -12.613 38.631 1.00 0.00 TIP3 H +ATOM 28872 OH2 TIP3 1536 38.220 -17.114 37.724 1.00 0.00 TIP3 O +ATOM 28873 H1 TIP3 1536 38.443 -17.907 37.206 1.00 0.00 TIP3 H +ATOM 28874 H2 TIP3 1536 38.332 -17.466 38.646 1.00 0.00 TIP3 H +ATOM 28875 OH2 TIP3 1537 35.378 -2.614 26.416 1.00 0.00 TIP3 O +ATOM 28876 H1 TIP3 1537 34.631 -3.094 25.977 1.00 0.00 TIP3 H +ATOM 28877 H2 TIP3 1537 35.602 -3.248 27.131 1.00 0.00 TIP3 H +ATOM 28878 OH2 TIP3 1538 36.181 -4.508 28.340 1.00 0.00 TIP3 O +ATOM 28879 H1 TIP3 1538 35.816 -5.375 28.582 1.00 0.00 TIP3 H +ATOM 28880 H2 TIP3 1538 36.461 -4.158 29.211 1.00 0.00 TIP3 H +ATOM 28881 OH2 TIP3 1539 36.226 -11.386 30.827 1.00 0.00 TIP3 O +ATOM 28882 H1 TIP3 1539 36.405 -11.501 29.868 1.00 0.00 TIP3 H +ATOM 28883 H2 TIP3 1539 37.111 -11.600 31.197 1.00 0.00 TIP3 H +ATOM 28884 OH2 TIP3 1540 35.842 -16.062 36.961 1.00 0.00 TIP3 O +ATOM 28885 H1 TIP3 1540 36.752 -16.362 37.163 1.00 0.00 TIP3 H +ATOM 28886 H2 TIP3 1540 35.343 -16.885 37.176 1.00 0.00 TIP3 H +ATOM 28887 OH2 TIP3 1541 36.950 -17.842 29.756 1.00 0.00 TIP3 O +ATOM 28888 H1 TIP3 1541 37.404 -18.654 30.081 1.00 0.00 TIP3 H +ATOM 28889 H2 TIP3 1541 37.533 -17.190 30.220 1.00 0.00 TIP3 H +ATOM 28890 OH2 TIP3 1542 35.330 -14.810 30.852 1.00 0.00 TIP3 O +ATOM 28891 H1 TIP3 1542 35.914 -15.022 30.099 1.00 0.00 TIP3 H +ATOM 28892 H2 TIP3 1542 35.762 -13.992 31.146 1.00 0.00 TIP3 H +ATOM 28893 OH2 TIP3 1543 36.140 -18.465 24.493 1.00 0.00 TIP3 O +ATOM 28894 H1 TIP3 1543 35.224 -18.338 24.191 1.00 0.00 TIP3 H +ATOM 28895 H2 TIP3 1543 36.540 -17.895 23.794 1.00 0.00 TIP3 H +ATOM 28896 OH2 TIP3 1544 35.622 -19.939 33.214 1.00 0.00 TIP3 O +ATOM 28897 H1 TIP3 1544 34.965 -20.111 33.913 1.00 0.00 TIP3 H +ATOM 28898 H2 TIP3 1544 35.185 -19.265 32.666 1.00 0.00 TIP3 H +ATOM 28899 OH2 TIP3 1545 37.914 -6.862 37.472 1.00 0.00 TIP3 O +ATOM 28900 H1 TIP3 1545 37.196 -6.576 36.857 1.00 0.00 TIP3 H +ATOM 28901 H2 TIP3 1545 37.466 -6.801 38.316 1.00 0.00 TIP3 H +ATOM 28902 OH2 TIP3 1546 38.170 -2.565 33.714 1.00 0.00 TIP3 O +ATOM 28903 H1 TIP3 1546 37.557 -1.950 33.240 1.00 0.00 TIP3 H +ATOM 28904 H2 TIP3 1546 37.734 -2.749 34.547 1.00 0.00 TIP3 H +ATOM 28905 OH2 TIP3 1547 37.563 -3.613 30.574 1.00 0.00 TIP3 O +ATOM 28906 H1 TIP3 1547 37.386 -4.136 31.392 1.00 0.00 TIP3 H +ATOM 28907 H2 TIP3 1547 38.338 -4.104 30.233 1.00 0.00 TIP3 H +ATOM 28908 OH2 TIP3 1548 39.293 -5.243 29.411 1.00 0.00 TIP3 O +ATOM 28909 H1 TIP3 1548 39.365 -6.186 29.616 1.00 0.00 TIP3 H +ATOM 28910 H2 TIP3 1548 40.137 -4.968 29.819 1.00 0.00 TIP3 H +ATOM 28911 OH2 TIP3 1549 37.860 -20.370 27.176 1.00 0.00 TIP3 O +ATOM 28912 H1 TIP3 1549 37.235 -20.741 26.534 1.00 0.00 TIP3 H +ATOM 28913 H2 TIP3 1549 38.549 -21.067 27.151 1.00 0.00 TIP3 H +ATOM 28914 OH2 TIP3 1550 36.912 -20.572 22.855 1.00 0.00 TIP3 O +ATOM 28915 H1 TIP3 1550 37.431 -19.951 22.286 1.00 0.00 TIP3 H +ATOM 28916 H2 TIP3 1550 36.334 -19.969 23.333 1.00 0.00 TIP3 H +ATOM 28917 OH2 TIP3 1551 36.863 -4.632 23.823 1.00 0.00 TIP3 O +ATOM 28918 H1 TIP3 1551 36.122 -4.703 23.190 1.00 0.00 TIP3 H +ATOM 28919 H2 TIP3 1551 36.845 -3.684 23.988 1.00 0.00 TIP3 H +ATOM 28920 OH2 TIP3 1552 38.767 -18.754 21.697 1.00 0.00 TIP3 O +ATOM 28921 H1 TIP3 1552 39.049 -19.040 20.807 1.00 0.00 TIP3 H +ATOM 28922 H2 TIP3 1552 39.537 -18.270 21.993 1.00 0.00 TIP3 H +ATOM 28923 OH2 TIP3 1553 38.104 -19.825 36.590 1.00 0.00 TIP3 O +ATOM 28924 H1 TIP3 1553 37.642 -20.546 37.068 1.00 0.00 TIP3 H +ATOM 28925 H2 TIP3 1553 38.990 -19.911 36.963 1.00 0.00 TIP3 H +ATOM 28926 OH2 TIP3 1554 38.764 -3.499 20.847 1.00 0.00 TIP3 O +ATOM 28927 H1 TIP3 1554 38.316 -3.498 21.700 1.00 0.00 TIP3 H +ATOM 28928 H2 TIP3 1554 39.344 -4.259 20.923 1.00 0.00 TIP3 H +ATOM 28929 OH2 TIP3 1555 -27.967 8.253 27.291 1.00 0.00 TIP3 O +ATOM 28930 H1 TIP3 1555 -28.089 9.039 26.725 1.00 0.00 TIP3 H +ATOM 28931 H2 TIP3 1555 -28.598 7.581 26.921 1.00 0.00 TIP3 H +ATOM 28932 OH2 TIP3 1556 -28.852 6.978 30.270 1.00 0.00 TIP3 O +ATOM 28933 H1 TIP3 1556 -29.204 6.567 31.087 1.00 0.00 TIP3 H +ATOM 28934 H2 TIP3 1556 -29.537 6.607 29.680 1.00 0.00 TIP3 H +ATOM 28935 OH2 TIP3 1557 -36.886 6.565 31.954 1.00 0.00 TIP3 O +ATOM 28936 H1 TIP3 1557 -36.923 5.906 32.679 1.00 0.00 TIP3 H +ATOM 28937 H2 TIP3 1557 -36.213 7.155 32.333 1.00 0.00 TIP3 H +ATOM 28938 OH2 TIP3 1558 -25.693 9.910 28.781 1.00 0.00 TIP3 O +ATOM 28939 H1 TIP3 1558 -26.062 9.138 29.231 1.00 0.00 TIP3 H +ATOM 28940 H2 TIP3 1558 -25.600 10.556 29.498 1.00 0.00 TIP3 H +ATOM 28941 OH2 TIP3 1559 -35.971 11.084 30.492 1.00 0.00 TIP3 O +ATOM 28942 H1 TIP3 1559 -36.398 10.254 30.199 1.00 0.00 TIP3 H +ATOM 28943 H2 TIP3 1559 -35.067 10.757 30.547 1.00 0.00 TIP3 H +ATOM 28944 OH2 TIP3 1560 -39.302 4.539 25.923 1.00 0.00 TIP3 O +ATOM 28945 H1 TIP3 1560 -39.687 5.443 25.928 1.00 0.00 TIP3 H +ATOM 28946 H2 TIP3 1560 -40.063 4.021 25.638 1.00 0.00 TIP3 H +ATOM 28947 OH2 TIP3 1561 -38.628 6.831 28.282 1.00 0.00 TIP3 O +ATOM 28948 H1 TIP3 1561 -38.498 5.903 28.549 1.00 0.00 TIP3 H +ATOM 28949 H2 TIP3 1561 -38.191 6.976 27.434 1.00 0.00 TIP3 H +ATOM 28950 OH2 TIP3 1562 -28.551 15.010 29.009 1.00 0.00 TIP3 O +ATOM 28951 H1 TIP3 1562 -27.876 14.360 28.699 1.00 0.00 TIP3 H +ATOM 28952 H2 TIP3 1562 -28.752 14.649 29.876 1.00 0.00 TIP3 H +ATOM 28953 OH2 TIP3 1563 -30.877 9.477 30.893 1.00 0.00 TIP3 O +ATOM 28954 H1 TIP3 1563 -30.724 8.608 30.476 1.00 0.00 TIP3 H +ATOM 28955 H2 TIP3 1563 -30.132 9.465 31.509 1.00 0.00 TIP3 H +ATOM 28956 OH2 TIP3 1564 -22.359 0.944 31.670 1.00 0.00 TIP3 O +ATOM 28957 H1 TIP3 1564 -22.228 1.541 32.438 1.00 0.00 TIP3 H +ATOM 28958 H2 TIP3 1564 -21.887 1.359 30.946 1.00 0.00 TIP3 H +ATOM 28959 OH2 TIP3 1565 -27.746 3.792 31.276 1.00 0.00 TIP3 O +ATOM 28960 H1 TIP3 1565 -27.667 2.826 31.263 1.00 0.00 TIP3 H +ATOM 28961 H2 TIP3 1565 -27.905 3.937 30.323 1.00 0.00 TIP3 H +ATOM 28962 OH2 TIP3 1566 -34.763 1.881 28.454 1.00 0.00 TIP3 O +ATOM 28963 H1 TIP3 1566 -34.506 2.648 27.920 1.00 0.00 TIP3 H +ATOM 28964 H2 TIP3 1566 -35.032 1.244 27.757 1.00 0.00 TIP3 H +ATOM 28965 OH2 TIP3 1567 -26.931 1.895 26.810 1.00 0.00 TIP3 O +ATOM 28966 H1 TIP3 1567 -26.304 1.639 27.529 1.00 0.00 TIP3 H +ATOM 28967 H2 TIP3 1567 -26.378 2.503 26.305 1.00 0.00 TIP3 H +ATOM 28968 OH2 TIP3 1568 -37.847 4.341 29.112 1.00 0.00 TIP3 O +ATOM 28969 H1 TIP3 1568 -37.445 3.664 29.688 1.00 0.00 TIP3 H +ATOM 28970 H2 TIP3 1568 -38.051 3.797 28.332 1.00 0.00 TIP3 H +ATOM 28971 OH2 TIP3 1569 -33.081 5.795 28.551 1.00 0.00 TIP3 O +ATOM 28972 H1 TIP3 1569 -32.269 5.393 28.933 1.00 0.00 TIP3 H +ATOM 28973 H2 TIP3 1569 -33.328 5.043 27.996 1.00 0.00 TIP3 H +ATOM 28974 OH2 TIP3 1570 -21.894 2.406 33.907 1.00 0.00 TIP3 O +ATOM 28975 H1 TIP3 1570 -22.533 3.149 33.808 1.00 0.00 TIP3 H +ATOM 28976 H2 TIP3 1570 -21.914 2.300 34.874 1.00 0.00 TIP3 H +ATOM 28977 OH2 TIP3 1571 -35.776 0.757 32.483 1.00 0.00 TIP3 O +ATOM 28978 H1 TIP3 1571 -36.064 1.339 31.755 1.00 0.00 TIP3 H +ATOM 28979 H2 TIP3 1571 -36.437 0.987 33.177 1.00 0.00 TIP3 H +ATOM 28980 OH2 TIP3 1572 -28.670 10.355 26.013 1.00 0.00 TIP3 O +ATOM 28981 H1 TIP3 1572 -28.717 10.054 25.078 1.00 0.00 TIP3 H +ATOM 28982 H2 TIP3 1572 -28.794 11.320 25.970 1.00 0.00 TIP3 H +ATOM 28983 OH2 TIP3 1573 -33.265 8.396 32.661 1.00 0.00 TIP3 O +ATOM 28984 H1 TIP3 1573 -33.963 8.969 33.040 1.00 0.00 TIP3 H +ATOM 28985 H2 TIP3 1573 -32.563 9.008 32.433 1.00 0.00 TIP3 H +ATOM 28986 OH2 TIP3 1574 -25.122 1.334 28.817 1.00 0.00 TIP3 O +ATOM 28987 H1 TIP3 1574 -25.343 0.537 29.307 1.00 0.00 TIP3 H +ATOM 28988 H2 TIP3 1574 -24.510 1.766 29.438 1.00 0.00 TIP3 H +ATOM 28989 OH2 TIP3 1575 -36.207 2.623 30.546 1.00 0.00 TIP3 O +ATOM 28990 H1 TIP3 1575 -35.565 3.265 30.921 1.00 0.00 TIP3 H +ATOM 28991 H2 TIP3 1575 -35.654 2.207 29.832 1.00 0.00 TIP3 H +ATOM 28992 OH2 TIP3 1576 -34.796 10.431 33.494 1.00 0.00 TIP3 O +ATOM 28993 H1 TIP3 1576 -34.899 11.372 33.323 1.00 0.00 TIP3 H +ATOM 28994 H2 TIP3 1576 -35.614 10.256 34.019 1.00 0.00 TIP3 H +ATOM 28995 OH2 TIP3 1577 -38.778 10.050 24.251 1.00 0.00 TIP3 O +ATOM 28996 H1 TIP3 1577 -39.030 10.428 23.392 1.00 0.00 TIP3 H +ATOM 28997 H2 TIP3 1577 -38.670 10.815 24.849 1.00 0.00 TIP3 H +ATOM 28998 OH2 TIP3 1578 -25.094 11.743 31.200 1.00 0.00 TIP3 O +ATOM 28999 H1 TIP3 1578 -26.072 11.812 31.156 1.00 0.00 TIP3 H +ATOM 29000 H2 TIP3 1578 -24.858 12.622 30.855 1.00 0.00 TIP3 H +ATOM 29001 OH2 TIP3 1579 -24.769 -0.015 32.500 1.00 0.00 TIP3 O +ATOM 29002 H1 TIP3 1579 -25.504 0.607 32.370 1.00 0.00 TIP3 H +ATOM 29003 H2 TIP3 1579 -24.052 0.392 31.978 1.00 0.00 TIP3 H +ATOM 29004 OH2 TIP3 1580 -31.867 -1.916 29.952 1.00 0.00 TIP3 O +ATOM 29005 H1 TIP3 1580 -32.062 -2.865 29.891 1.00 0.00 TIP3 H +ATOM 29006 H2 TIP3 1580 -32.724 -1.563 30.276 1.00 0.00 TIP3 H +ATOM 29007 OH2 TIP3 1581 -26.869 13.497 27.696 1.00 0.00 TIP3 O +ATOM 29008 H1 TIP3 1581 -26.440 12.771 27.192 1.00 0.00 TIP3 H +ATOM 29009 H2 TIP3 1581 -26.367 14.266 27.336 1.00 0.00 TIP3 H +ATOM 29010 OH2 TIP3 1582 -25.675 11.420 26.189 1.00 0.00 TIP3 O +ATOM 29011 H1 TIP3 1582 -25.880 10.718 25.547 1.00 0.00 TIP3 H +ATOM 29012 H2 TIP3 1582 -25.592 10.906 27.016 1.00 0.00 TIP3 H +ATOM 29013 OH2 TIP3 1583 -24.084 9.909 34.608 1.00 0.00 TIP3 O +ATOM 29014 H1 TIP3 1583 -23.922 9.162 33.983 1.00 0.00 TIP3 H +ATOM 29015 H2 TIP3 1583 -23.720 10.633 34.050 1.00 0.00 TIP3 H +ATOM 29016 OH2 TIP3 1584 -29.610 6.993 24.314 1.00 0.00 TIP3 O +ATOM 29017 H1 TIP3 1584 -30.237 7.551 23.838 1.00 0.00 TIP3 H +ATOM 29018 H2 TIP3 1584 -28.881 6.923 23.680 1.00 0.00 TIP3 H +ATOM 29019 OH2 TIP3 1585 -22.142 6.349 32.738 1.00 0.00 TIP3 O +ATOM 29020 H1 TIP3 1585 -22.805 7.069 32.793 1.00 0.00 TIP3 H +ATOM 29021 H2 TIP3 1585 -21.644 6.631 31.948 1.00 0.00 TIP3 H +ATOM 29022 OH2 TIP3 1586 -26.020 7.123 25.400 1.00 0.00 TIP3 O +ATOM 29023 H1 TIP3 1586 -26.776 7.324 25.990 1.00 0.00 TIP3 H +ATOM 29024 H2 TIP3 1586 -25.562 6.461 25.949 1.00 0.00 TIP3 H +ATOM 29025 OH2 TIP3 1587 -26.095 5.246 34.543 1.00 0.00 TIP3 O +ATOM 29026 H1 TIP3 1587 -26.121 6.054 35.072 1.00 0.00 TIP3 H +ATOM 29027 H2 TIP3 1587 -26.781 5.499 33.877 1.00 0.00 TIP3 H +ATOM 29028 OH2 TIP3 1588 -34.461 7.765 27.315 1.00 0.00 TIP3 O +ATOM 29029 H1 TIP3 1588 -34.726 7.446 26.406 1.00 0.00 TIP3 H +ATOM 29030 H2 TIP3 1588 -33.777 7.112 27.627 1.00 0.00 TIP3 H +ATOM 29031 OH2 TIP3 1589 -33.084 11.199 29.993 1.00 0.00 TIP3 O +ATOM 29032 H1 TIP3 1589 -33.225 10.633 29.219 1.00 0.00 TIP3 H +ATOM 29033 H2 TIP3 1589 -32.371 10.739 30.486 1.00 0.00 TIP3 H +ATOM 29034 OH2 TIP3 1590 -34.265 6.600 30.908 1.00 0.00 TIP3 O +ATOM 29035 H1 TIP3 1590 -33.516 6.467 30.286 1.00 0.00 TIP3 H +ATOM 29036 H2 TIP3 1590 -33.781 7.103 31.604 1.00 0.00 TIP3 H +ATOM 29037 OH2 TIP3 1591 -27.706 12.091 31.677 1.00 0.00 TIP3 O +ATOM 29038 H1 TIP3 1591 -28.014 12.759 32.308 1.00 0.00 TIP3 H +ATOM 29039 H2 TIP3 1591 -27.951 11.233 32.086 1.00 0.00 TIP3 H +ATOM 29040 OH2 TIP3 1592 -33.109 10.991 35.625 1.00 0.00 TIP3 O +ATOM 29041 H1 TIP3 1592 -33.625 11.579 36.221 1.00 0.00 TIP3 H +ATOM 29042 H2 TIP3 1592 -33.831 10.675 35.033 1.00 0.00 TIP3 H +ATOM 29043 OH2 TIP3 1593 -27.084 6.208 23.028 1.00 0.00 TIP3 O +ATOM 29044 H1 TIP3 1593 -26.744 6.551 23.882 1.00 0.00 TIP3 H +ATOM 29045 H2 TIP3 1593 -26.871 6.910 22.397 1.00 0.00 TIP3 H +ATOM 29046 OH2 TIP3 1594 -36.256 7.289 34.674 1.00 0.00 TIP3 O +ATOM 29047 H1 TIP3 1594 -36.180 7.655 35.576 1.00 0.00 TIP3 H +ATOM 29048 H2 TIP3 1594 -37.227 7.136 34.647 1.00 0.00 TIP3 H +ATOM 29049 OH2 TIP3 1595 -29.586 12.949 26.723 1.00 0.00 TIP3 O +ATOM 29050 H1 TIP3 1595 -29.007 13.379 27.373 1.00 0.00 TIP3 H +ATOM 29051 H2 TIP3 1595 -30.004 13.719 26.304 1.00 0.00 TIP3 H +ATOM 29052 OH2 TIP3 1596 -34.953 12.892 36.543 1.00 0.00 TIP3 O +ATOM 29053 H1 TIP3 1596 -35.001 12.890 35.566 1.00 0.00 TIP3 H +ATOM 29054 H2 TIP3 1596 -35.899 12.787 36.778 1.00 0.00 TIP3 H +ATOM 29055 OH2 TIP3 1597 -35.630 6.785 25.086 1.00 0.00 TIP3 O +ATOM 29056 H1 TIP3 1597 -35.746 7.518 24.438 1.00 0.00 TIP3 H +ATOM 29057 H2 TIP3 1597 -36.127 6.091 24.639 1.00 0.00 TIP3 H +ATOM 29058 OH2 TIP3 1598 -22.337 12.397 21.300 1.00 0.00 TIP3 O +ATOM 29059 H1 TIP3 1598 -22.262 13.359 21.484 1.00 0.00 TIP3 H +ATOM 29060 H2 TIP3 1598 -21.423 12.137 21.410 1.00 0.00 TIP3 H +ATOM 29061 OH2 TIP3 1599 -39.206 9.242 33.744 1.00 0.00 TIP3 O +ATOM 29062 H1 TIP3 1599 -39.843 9.233 33.014 1.00 0.00 TIP3 H +ATOM 29063 H2 TIP3 1599 -39.355 8.342 34.077 1.00 0.00 TIP3 H +ATOM 29064 OH2 TIP3 1600 -39.001 12.284 30.438 1.00 0.00 TIP3 O +ATOM 29065 H1 TIP3 1600 -38.349 11.698 30.830 1.00 0.00 TIP3 H +ATOM 29066 H2 TIP3 1600 -39.466 12.654 31.205 1.00 0.00 TIP3 H +ATOM 29067 OH2 TIP3 1601 -21.448 12.664 36.276 1.00 0.00 TIP3 O +ATOM 29068 H1 TIP3 1601 -21.494 11.688 36.308 1.00 0.00 TIP3 H +ATOM 29069 H2 TIP3 1601 -22.255 12.930 36.767 1.00 0.00 TIP3 H +ATOM 29070 OH2 TIP3 1602 -30.662 12.329 35.114 1.00 0.00 TIP3 O +ATOM 29071 H1 TIP3 1602 -30.561 13.156 35.660 1.00 0.00 TIP3 H +ATOM 29072 H2 TIP3 1602 -31.516 11.945 35.413 1.00 0.00 TIP3 H +ATOM 29073 OH2 TIP3 1603 -29.970 15.927 24.964 1.00 0.00 TIP3 O +ATOM 29074 H1 TIP3 1603 -30.119 15.938 24.023 1.00 0.00 TIP3 H +ATOM 29075 H2 TIP3 1603 -29.995 16.869 25.213 1.00 0.00 TIP3 H +ATOM 29076 OH2 TIP3 1604 -36.365 14.819 26.773 1.00 0.00 TIP3 O +ATOM 29077 H1 TIP3 1604 -36.276 14.399 27.654 1.00 0.00 TIP3 H +ATOM 29078 H2 TIP3 1604 -37.251 14.501 26.528 1.00 0.00 TIP3 H +ATOM 29079 OH2 TIP3 1605 -27.101 15.078 21.925 1.00 0.00 TIP3 O +ATOM 29080 H1 TIP3 1605 -26.503 14.424 21.490 1.00 0.00 TIP3 H +ATOM 29081 H2 TIP3 1605 -26.923 14.888 22.865 1.00 0.00 TIP3 H +ATOM 29082 OH2 TIP3 1606 -27.257 15.120 24.743 1.00 0.00 TIP3 O +ATOM 29083 H1 TIP3 1606 -28.213 15.200 24.928 1.00 0.00 TIP3 H +ATOM 29084 H2 TIP3 1606 -27.027 14.356 25.293 1.00 0.00 TIP3 H +ATOM 29085 OH2 TIP3 1607 -24.266 4.118 36.766 1.00 0.00 TIP3 O +ATOM 29086 H1 TIP3 1607 -24.767 4.563 36.061 1.00 0.00 TIP3 H +ATOM 29087 H2 TIP3 1607 -24.337 3.197 36.471 1.00 0.00 TIP3 H +ATOM 29088 OH2 TIP3 1608 -37.138 10.623 34.830 1.00 0.00 TIP3 O +ATOM 29089 H1 TIP3 1608 -36.960 10.162 35.692 1.00 0.00 TIP3 H +ATOM 29090 H2 TIP3 1608 -37.986 10.164 34.593 1.00 0.00 TIP3 H +ATOM 29091 OH2 TIP3 1609 -34.422 -0.956 30.701 1.00 0.00 TIP3 O +ATOM 29092 H1 TIP3 1609 -35.333 -1.105 30.359 1.00 0.00 TIP3 H +ATOM 29093 H2 TIP3 1609 -34.567 -0.141 31.215 1.00 0.00 TIP3 H +ATOM 29094 OH2 TIP3 1610 -29.774 -1.377 34.051 1.00 0.00 TIP3 O +ATOM 29095 H1 TIP3 1610 -29.398 -1.770 34.860 1.00 0.00 TIP3 H +ATOM 29096 H2 TIP3 1610 -30.749 -1.431 34.208 1.00 0.00 TIP3 H +ATOM 29097 OH2 TIP3 1611 -26.527 2.536 34.975 1.00 0.00 TIP3 O +ATOM 29098 H1 TIP3 1611 -27.100 2.294 35.741 1.00 0.00 TIP3 H +ATOM 29099 H2 TIP3 1611 -26.723 3.467 34.763 1.00 0.00 TIP3 H +ATOM 29100 OH2 TIP3 1612 -34.360 3.980 31.989 1.00 0.00 TIP3 O +ATOM 29101 H1 TIP3 1612 -35.034 4.007 32.697 1.00 0.00 TIP3 H +ATOM 29102 H2 TIP3 1612 -34.398 4.892 31.644 1.00 0.00 TIP3 H +ATOM 29103 OH2 TIP3 1613 -34.422 4.062 26.802 1.00 0.00 TIP3 O +ATOM 29104 H1 TIP3 1613 -35.312 3.691 26.627 1.00 0.00 TIP3 H +ATOM 29105 H2 TIP3 1613 -33.938 3.774 25.991 1.00 0.00 TIP3 H +ATOM 29106 OH2 TIP3 1614 -29.005 4.047 24.718 1.00 0.00 TIP3 O +ATOM 29107 H1 TIP3 1614 -29.369 4.842 25.188 1.00 0.00 TIP3 H +ATOM 29108 H2 TIP3 1614 -28.071 4.236 24.832 1.00 0.00 TIP3 H +ATOM 29109 OH2 TIP3 1615 -29.783 4.826 37.026 1.00 0.00 TIP3 O +ATOM 29110 H1 TIP3 1615 -30.333 4.055 37.323 1.00 0.00 TIP3 H +ATOM 29111 H2 TIP3 1615 -28.958 4.686 37.521 1.00 0.00 TIP3 H +ATOM 29112 OH2 TIP3 1616 -27.592 3.939 28.560 1.00 0.00 TIP3 O +ATOM 29113 H1 TIP3 1616 -28.085 4.604 28.008 1.00 0.00 TIP3 H +ATOM 29114 H2 TIP3 1616 -27.728 3.171 27.988 1.00 0.00 TIP3 H +ATOM 29115 OH2 TIP3 1617 -36.696 4.182 33.622 1.00 0.00 TIP3 O +ATOM 29116 H1 TIP3 1617 -36.610 4.608 34.490 1.00 0.00 TIP3 H +ATOM 29117 H2 TIP3 1617 -37.208 3.386 33.868 1.00 0.00 TIP3 H +ATOM 29118 OH2 TIP3 1618 -39.540 1.931 27.886 1.00 0.00 TIP3 O +ATOM 29119 H1 TIP3 1618 -39.228 1.320 28.591 1.00 0.00 TIP3 H +ATOM 29120 H2 TIP3 1618 -39.975 1.269 27.312 1.00 0.00 TIP3 H +ATOM 29121 OH2 TIP3 1619 -38.837 2.239 23.066 1.00 0.00 TIP3 O +ATOM 29122 H1 TIP3 1619 -38.236 2.755 22.491 1.00 0.00 TIP3 H +ATOM 29123 H2 TIP3 1619 -39.499 2.886 23.295 1.00 0.00 TIP3 H +ATOM 29124 OH2 TIP3 1620 -28.435 5.688 33.116 1.00 0.00 TIP3 O +ATOM 29125 H1 TIP3 1620 -28.299 5.063 32.370 1.00 0.00 TIP3 H +ATOM 29126 H2 TIP3 1620 -29.148 5.227 33.597 1.00 0.00 TIP3 H +ATOM 29127 OH2 TIP3 1621 -31.910 1.488 27.860 1.00 0.00 TIP3 O +ATOM 29128 H1 TIP3 1621 -32.789 1.691 28.215 1.00 0.00 TIP3 H +ATOM 29129 H2 TIP3 1621 -31.352 1.615 28.652 1.00 0.00 TIP3 H +ATOM 29130 OH2 TIP3 1622 -36.964 3.205 26.688 1.00 0.00 TIP3 O +ATOM 29131 H1 TIP3 1622 -37.886 3.365 26.385 1.00 0.00 TIP3 H +ATOM 29132 H2 TIP3 1622 -36.783 2.323 26.311 1.00 0.00 TIP3 H +ATOM 29133 OH2 TIP3 1623 -33.436 3.327 24.324 1.00 0.00 TIP3 O +ATOM 29134 H1 TIP3 1623 -32.472 3.320 24.492 1.00 0.00 TIP3 H +ATOM 29135 H2 TIP3 1623 -33.583 3.963 23.604 1.00 0.00 TIP3 H +ATOM 29136 OH2 TIP3 1624 -27.436 0.911 31.085 1.00 0.00 TIP3 O +ATOM 29137 H1 TIP3 1624 -28.126 0.942 31.784 1.00 0.00 TIP3 H +ATOM 29138 H2 TIP3 1624 -27.934 0.623 30.304 1.00 0.00 TIP3 H +ATOM 29139 OH2 TIP3 1625 -34.666 4.474 21.962 1.00 0.00 TIP3 O +ATOM 29140 H1 TIP3 1625 -35.222 4.069 21.287 1.00 0.00 TIP3 H +ATOM 29141 H2 TIP3 1625 -33.849 4.712 21.513 1.00 0.00 TIP3 H +ATOM 29142 OH2 TIP3 1626 -23.314 16.301 37.487 1.00 0.00 TIP3 O +ATOM 29143 H1 TIP3 1626 -23.950 16.677 36.823 1.00 0.00 TIP3 H +ATOM 29144 H2 TIP3 1626 -23.450 16.958 38.173 1.00 0.00 TIP3 H +ATOM 29145 OH2 TIP3 1627 -36.533 9.181 36.962 1.00 0.00 TIP3 O +ATOM 29146 H1 TIP3 1627 -35.814 9.131 37.610 1.00 0.00 TIP3 H +ATOM 29147 H2 TIP3 1627 -37.298 9.059 37.568 1.00 0.00 TIP3 H +ATOM 29148 OH2 TIP3 1628 -30.703 3.565 29.416 1.00 0.00 TIP3 O +ATOM 29149 H1 TIP3 1628 -29.863 3.915 29.117 1.00 0.00 TIP3 H +ATOM 29150 H2 TIP3 1628 -30.769 4.030 30.279 1.00 0.00 TIP3 H +ATOM 29151 OH2 TIP3 1629 -35.506 0.572 26.182 1.00 0.00 TIP3 O +ATOM 29152 H1 TIP3 1629 -35.894 -0.324 26.217 1.00 0.00 TIP3 H +ATOM 29153 H2 TIP3 1629 -34.744 0.397 25.613 1.00 0.00 TIP3 H +ATOM 29154 OH2 TIP3 1630 -31.999 2.604 32.312 1.00 0.00 TIP3 O +ATOM 29155 H1 TIP3 1630 -32.690 3.281 32.184 1.00 0.00 TIP3 H +ATOM 29156 H2 TIP3 1630 -31.326 3.127 32.784 1.00 0.00 TIP3 H +ATOM 29157 OH2 TIP3 1631 -31.404 9.124 23.876 1.00 0.00 TIP3 O +ATOM 29158 H1 TIP3 1631 -32.040 8.491 23.507 1.00 0.00 TIP3 H +ATOM 29159 H2 TIP3 1631 -31.568 9.068 24.829 1.00 0.00 TIP3 H +ATOM 29160 OH2 TIP3 1632 -24.124 8.186 32.637 1.00 0.00 TIP3 O +ATOM 29161 H1 TIP3 1632 -23.583 8.644 31.963 1.00 0.00 TIP3 H +ATOM 29162 H2 TIP3 1632 -24.981 8.136 32.156 1.00 0.00 TIP3 H +ATOM 29163 OH2 TIP3 1633 -30.160 8.817 35.059 1.00 0.00 TIP3 O +ATOM 29164 H1 TIP3 1633 -30.404 8.402 35.912 1.00 0.00 TIP3 H +ATOM 29165 H2 TIP3 1633 -30.672 9.634 34.976 1.00 0.00 TIP3 H +ATOM 29166 OH2 TIP3 1634 -26.545 3.551 23.478 1.00 0.00 TIP3 O +ATOM 29167 H1 TIP3 1634 -25.803 3.597 24.107 1.00 0.00 TIP3 H +ATOM 29168 H2 TIP3 1634 -26.744 4.486 23.220 1.00 0.00 TIP3 H +ATOM 29169 OH2 TIP3 1635 -36.279 8.322 29.579 1.00 0.00 TIP3 O +ATOM 29170 H1 TIP3 1635 -35.496 8.301 29.010 1.00 0.00 TIP3 H +ATOM 29171 H2 TIP3 1635 -36.074 7.611 30.218 1.00 0.00 TIP3 H +ATOM 29172 OH2 TIP3 1636 -29.200 10.382 23.029 1.00 0.00 TIP3 O +ATOM 29173 H1 TIP3 1636 -29.572 11.257 23.229 1.00 0.00 TIP3 H +ATOM 29174 H2 TIP3 1636 -29.985 9.790 23.052 1.00 0.00 TIP3 H +ATOM 29175 OH2 TIP3 1637 -38.839 6.567 34.823 1.00 0.00 TIP3 O +ATOM 29176 H1 TIP3 1637 -38.873 6.276 35.757 1.00 0.00 TIP3 H +ATOM 29177 H2 TIP3 1637 -39.729 6.298 34.524 1.00 0.00 TIP3 H +ATOM 29178 OH2 TIP3 1638 -32.093 6.403 37.027 1.00 0.00 TIP3 O +ATOM 29179 H1 TIP3 1638 -32.580 5.991 36.294 1.00 0.00 TIP3 H +ATOM 29180 H2 TIP3 1638 -31.263 5.893 36.999 1.00 0.00 TIP3 H +ATOM 29181 OH2 TIP3 1639 -27.220 11.942 34.965 1.00 0.00 TIP3 O +ATOM 29182 H1 TIP3 1639 -28.030 12.232 34.519 1.00 0.00 TIP3 H +ATOM 29183 H2 TIP3 1639 -27.360 12.235 35.903 1.00 0.00 TIP3 H +ATOM 29184 OH2 TIP3 1640 -21.843 3.882 23.443 1.00 0.00 TIP3 O +ATOM 29185 H1 TIP3 1640 -22.408 3.504 22.761 1.00 0.00 TIP3 H +ATOM 29186 H2 TIP3 1640 -21.825 4.808 23.184 1.00 0.00 TIP3 H +ATOM 29187 OH2 TIP3 1641 -21.838 9.692 36.216 1.00 0.00 TIP3 O +ATOM 29188 H1 TIP3 1641 -22.732 9.790 35.833 1.00 0.00 TIP3 H +ATOM 29189 H2 TIP3 1641 -21.287 9.588 35.403 1.00 0.00 TIP3 H +ATOM 29190 OH2 TIP3 1642 -23.565 12.636 23.794 1.00 0.00 TIP3 O +ATOM 29191 H1 TIP3 1642 -23.963 11.860 24.211 1.00 0.00 TIP3 H +ATOM 29192 H2 TIP3 1642 -23.346 12.369 22.888 1.00 0.00 TIP3 H +ATOM 29193 OH2 TIP3 1643 -26.348 7.528 30.959 1.00 0.00 TIP3 O +ATOM 29194 H1 TIP3 1643 -27.288 7.324 30.749 1.00 0.00 TIP3 H +ATOM 29195 H2 TIP3 1643 -25.952 6.779 30.472 1.00 0.00 TIP3 H +ATOM 29196 OH2 TIP3 1644 -33.811 11.848 27.129 1.00 0.00 TIP3 O +ATOM 29197 H1 TIP3 1644 -33.376 12.664 26.813 1.00 0.00 TIP3 H +ATOM 29198 H2 TIP3 1644 -34.692 11.976 26.731 1.00 0.00 TIP3 H +ATOM 29199 OH2 TIP3 1645 -38.050 6.602 21.635 1.00 0.00 TIP3 O +ATOM 29200 H1 TIP3 1645 -37.469 7.278 22.037 1.00 0.00 TIP3 H +ATOM 29201 H2 TIP3 1645 -38.908 6.924 21.933 1.00 0.00 TIP3 H +ATOM 29202 OH2 TIP3 1646 -32.506 9.496 26.603 1.00 0.00 TIP3 O +ATOM 29203 H1 TIP3 1646 -32.921 10.383 26.563 1.00 0.00 TIP3 H +ATOM 29204 H2 TIP3 1646 -33.228 8.948 26.972 1.00 0.00 TIP3 H +ATOM 29205 OH2 TIP3 1647 -32.026 13.672 32.918 1.00 0.00 TIP3 O +ATOM 29206 H1 TIP3 1647 -31.493 14.454 32.677 1.00 0.00 TIP3 H +ATOM 29207 H2 TIP3 1647 -31.430 13.287 33.594 1.00 0.00 TIP3 H +ATOM 29208 OH2 TIP3 1648 -33.718 14.416 26.087 1.00 0.00 TIP3 O +ATOM 29209 H1 TIP3 1648 -34.684 14.566 26.205 1.00 0.00 TIP3 H +ATOM 29210 H2 TIP3 1648 -33.391 15.272 26.422 1.00 0.00 TIP3 H +ATOM 29211 OH2 TIP3 1649 -28.342 9.686 32.801 1.00 0.00 TIP3 O +ATOM 29212 H1 TIP3 1649 -28.900 9.163 33.411 1.00 0.00 TIP3 H +ATOM 29213 H2 TIP3 1649 -27.835 8.971 32.364 1.00 0.00 TIP3 H +ATOM 29214 OH2 TIP3 1650 -25.552 14.217 35.041 1.00 0.00 TIP3 O +ATOM 29215 H1 TIP3 1650 -26.342 13.876 34.580 1.00 0.00 TIP3 H +ATOM 29216 H2 TIP3 1650 -25.427 15.028 34.478 1.00 0.00 TIP3 H +ATOM 29217 OH2 TIP3 1651 -21.688 15.099 21.845 1.00 0.00 TIP3 O +ATOM 29218 H1 TIP3 1651 -20.959 15.746 21.749 1.00 0.00 TIP3 H +ATOM 29219 H2 TIP3 1651 -22.375 15.719 22.188 1.00 0.00 TIP3 H +ATOM 29220 OH2 TIP3 1652 -37.526 1.523 34.456 1.00 0.00 TIP3 O +ATOM 29221 H1 TIP3 1652 -38.453 1.836 34.391 1.00 0.00 TIP3 H +ATOM 29222 H2 TIP3 1652 -37.677 0.634 34.814 1.00 0.00 TIP3 H +ATOM 29223 OH2 TIP3 1653 -25.317 9.394 23.955 1.00 0.00 TIP3 O +ATOM 29224 H1 TIP3 1653 -25.594 8.592 24.450 1.00 0.00 TIP3 H +ATOM 29225 H2 TIP3 1653 -24.363 9.397 24.108 1.00 0.00 TIP3 H +ATOM 29226 OH2 TIP3 1654 -37.718 13.254 32.842 1.00 0.00 TIP3 O +ATOM 29227 H1 TIP3 1654 -37.660 12.293 32.953 1.00 0.00 TIP3 H +ATOM 29228 H2 TIP3 1654 -37.830 13.541 33.763 1.00 0.00 TIP3 H +ATOM 29229 OH2 TIP3 1655 -33.282 11.403 22.589 1.00 0.00 TIP3 O +ATOM 29230 H1 TIP3 1655 -32.922 10.821 23.270 1.00 0.00 TIP3 H +ATOM 29231 H2 TIP3 1655 -33.137 12.287 22.959 1.00 0.00 TIP3 H +ATOM 29232 OH2 TIP3 1656 -36.723 8.557 23.119 1.00 0.00 TIP3 O +ATOM 29233 H1 TIP3 1656 -37.448 8.991 23.624 1.00 0.00 TIP3 H +ATOM 29234 H2 TIP3 1656 -36.229 9.337 22.804 1.00 0.00 TIP3 H +ATOM 29235 OH2 TIP3 1657 -28.836 1.248 33.499 1.00 0.00 TIP3 O +ATOM 29236 H1 TIP3 1657 -28.114 1.338 34.126 1.00 0.00 TIP3 H +ATOM 29237 H2 TIP3 1657 -29.204 0.369 33.713 1.00 0.00 TIP3 H +ATOM 29238 OH2 TIP3 1658 -27.957 0.760 24.461 1.00 0.00 TIP3 O +ATOM 29239 H1 TIP3 1658 -27.994 1.464 23.802 1.00 0.00 TIP3 H +ATOM 29240 H2 TIP3 1658 -27.599 1.264 25.215 1.00 0.00 TIP3 H +ATOM 29241 OH2 TIP3 1659 -30.334 13.074 23.469 1.00 0.00 TIP3 O +ATOM 29242 H1 TIP3 1659 -31.238 13.443 23.435 1.00 0.00 TIP3 H +ATOM 29243 H2 TIP3 1659 -29.883 13.426 22.699 1.00 0.00 TIP3 H +ATOM 29244 OH2 TIP3 1660 -30.974 2.399 25.369 1.00 0.00 TIP3 O +ATOM 29245 H1 TIP3 1660 -30.248 3.064 25.267 1.00 0.00 TIP3 H +ATOM 29246 H2 TIP3 1660 -31.193 2.430 26.316 1.00 0.00 TIP3 H +ATOM 29247 OH2 TIP3 1661 -30.321 3.655 34.528 1.00 0.00 TIP3 O +ATOM 29248 H1 TIP3 1661 -30.281 4.176 35.349 1.00 0.00 TIP3 H +ATOM 29249 H2 TIP3 1661 -29.660 2.955 34.622 1.00 0.00 TIP3 H +ATOM 29250 OH2 TIP3 1662 -30.011 -0.351 26.185 1.00 0.00 TIP3 O +ATOM 29251 H1 TIP3 1662 -30.391 0.290 26.816 1.00 0.00 TIP3 H +ATOM 29252 H2 TIP3 1662 -29.317 0.212 25.775 1.00 0.00 TIP3 H +ATOM 29253 OH2 TIP3 1663 -32.977 14.108 23.356 1.00 0.00 TIP3 O +ATOM 29254 H1 TIP3 1663 -33.011 14.927 22.861 1.00 0.00 TIP3 H +ATOM 29255 H2 TIP3 1663 -33.331 14.363 24.234 1.00 0.00 TIP3 H +ATOM 29256 OH2 TIP3 1664 -34.294 0.800 22.909 1.00 0.00 TIP3 O +ATOM 29257 H1 TIP3 1664 -34.371 1.686 23.308 1.00 0.00 TIP3 H +ATOM 29258 H2 TIP3 1664 -33.410 0.531 23.232 1.00 0.00 TIP3 H +ATOM 29259 OH2 TIP3 1665 -24.146 1.493 35.376 1.00 0.00 TIP3 O +ATOM 29260 H1 TIP3 1665 -25.075 1.809 35.251 1.00 0.00 TIP3 H +ATOM 29261 H2 TIP3 1665 -23.873 1.419 34.452 1.00 0.00 TIP3 H +ATOM 29262 OH2 TIP3 1666 -25.506 5.282 29.391 1.00 0.00 TIP3 O +ATOM 29263 H1 TIP3 1666 -26.354 4.853 29.128 1.00 0.00 TIP3 H +ATOM 29264 H2 TIP3 1666 -25.076 4.578 29.909 1.00 0.00 TIP3 H +ATOM 29265 OH2 TIP3 1667 -36.125 11.212 21.984 1.00 0.00 TIP3 O +ATOM 29266 H1 TIP3 1667 -35.447 11.833 22.273 1.00 0.00 TIP3 H +ATOM 29267 H2 TIP3 1667 -35.644 10.782 21.248 1.00 0.00 TIP3 H +ATOM 29268 OH2 TIP3 1668 -37.795 3.830 21.087 1.00 0.00 TIP3 O +ATOM 29269 H1 TIP3 1668 -37.813 4.782 21.310 1.00 0.00 TIP3 H +ATOM 29270 H2 TIP3 1668 -38.642 3.673 20.666 1.00 0.00 TIP3 H +ATOM 29271 OH2 TIP3 1669 -24.498 14.555 31.074 1.00 0.00 TIP3 O +ATOM 29272 H1 TIP3 1669 -24.537 15.201 30.340 1.00 0.00 TIP3 H +ATOM 29273 H2 TIP3 1669 -23.527 14.565 31.233 1.00 0.00 TIP3 H +ATOM 29274 OH2 TIP3 1670 -36.934 -1.387 29.831 1.00 0.00 TIP3 O +ATOM 29275 H1 TIP3 1670 -37.177 -1.364 28.883 1.00 0.00 TIP3 H +ATOM 29276 H2 TIP3 1670 -37.448 -2.179 30.111 1.00 0.00 TIP3 H +ATOM 29277 OH2 TIP3 1671 -38.078 12.470 25.972 1.00 0.00 TIP3 O +ATOM 29278 H1 TIP3 1671 -38.898 12.980 25.951 1.00 0.00 TIP3 H +ATOM 29279 H2 TIP3 1671 -37.573 12.987 25.326 1.00 0.00 TIP3 H +ATOM 29280 OH2 TIP3 1672 -38.788 15.165 37.249 1.00 0.00 TIP3 O +ATOM 29281 H1 TIP3 1672 -38.221 15.009 38.024 1.00 0.00 TIP3 H +ATOM 29282 H2 TIP3 1672 -39.209 14.309 37.120 1.00 0.00 TIP3 H +ATOM 29283 OH2 TIP3 1673 -34.067 14.136 38.888 1.00 0.00 TIP3 O +ATOM 29284 H1 TIP3 1673 -33.379 13.565 39.243 1.00 0.00 TIP3 H +ATOM 29285 H2 TIP3 1673 -34.169 13.804 37.972 1.00 0.00 TIP3 H +ATOM 29286 OH2 TIP3 1674 -27.539 12.302 37.558 1.00 0.00 TIP3 O +ATOM 29287 H1 TIP3 1674 -27.946 11.622 38.140 1.00 0.00 TIP3 H +ATOM 29288 H2 TIP3 1674 -26.918 12.711 38.210 1.00 0.00 TIP3 H +ATOM 29289 OH2 TIP3 1675 -25.370 13.464 20.520 1.00 0.00 TIP3 O +ATOM 29290 H1 TIP3 1675 -25.184 12.612 20.943 1.00 0.00 TIP3 H +ATOM 29291 H2 TIP3 1675 -24.597 13.627 19.974 1.00 0.00 TIP3 H +ATOM 29292 OH2 TIP3 1676 -38.713 8.892 38.322 1.00 0.00 TIP3 O +ATOM 29293 H1 TIP3 1676 -38.685 7.986 37.973 1.00 0.00 TIP3 H +ATOM 29294 H2 TIP3 1676 -39.442 9.296 37.832 1.00 0.00 TIP3 H +ATOM 29295 OH2 TIP3 1677 -34.598 9.295 20.255 1.00 0.00 TIP3 O +ATOM 29296 H1 TIP3 1677 -34.402 8.576 20.869 1.00 0.00 TIP3 H +ATOM 29297 H2 TIP3 1677 -33.802 9.240 19.708 1.00 0.00 TIP3 H +ATOM 29298 OH2 TIP3 1678 -32.024 9.028 37.543 1.00 0.00 TIP3 O +ATOM 29299 H1 TIP3 1678 -32.641 9.281 36.839 1.00 0.00 TIP3 H +ATOM 29300 H2 TIP3 1678 -32.148 8.034 37.561 1.00 0.00 TIP3 H +ATOM 29301 OH2 TIP3 1679 -26.513 8.875 35.213 1.00 0.00 TIP3 O +ATOM 29302 H1 TIP3 1679 -25.652 9.284 34.983 1.00 0.00 TIP3 H +ATOM 29303 H2 TIP3 1679 -27.137 9.554 34.963 1.00 0.00 TIP3 H +ATOM 29304 OH2 TIP3 1680 -38.240 6.141 37.640 1.00 0.00 TIP3 O +ATOM 29305 H1 TIP3 1680 -37.497 5.519 37.518 1.00 0.00 TIP3 H +ATOM 29306 H2 TIP3 1680 -38.165 6.260 38.600 1.00 0.00 TIP3 H +ATOM 29307 OH2 TIP3 1681 -34.125 5.117 34.958 1.00 0.00 TIP3 O +ATOM 29308 H1 TIP3 1681 -34.625 5.825 35.403 1.00 0.00 TIP3 H +ATOM 29309 H2 TIP3 1681 -33.687 5.577 34.232 1.00 0.00 TIP3 H +ATOM 29310 OH2 TIP3 1682 -28.965 7.784 38.409 1.00 0.00 TIP3 O +ATOM 29311 H1 TIP3 1682 -28.029 7.629 38.233 1.00 0.00 TIP3 H +ATOM 29312 H2 TIP3 1682 -29.212 6.960 38.866 1.00 0.00 TIP3 H +ATOM 29313 OH2 TIP3 1683 -33.578 2.549 35.996 1.00 0.00 TIP3 O +ATOM 29314 H1 TIP3 1683 -33.521 1.835 35.333 1.00 0.00 TIP3 H +ATOM 29315 H2 TIP3 1683 -33.721 3.363 35.471 1.00 0.00 TIP3 H +ATOM 29316 OH2 TIP3 1684 -33.298 0.830 33.659 1.00 0.00 TIP3 O +ATOM 29317 H1 TIP3 1684 -32.767 1.348 32.988 1.00 0.00 TIP3 H +ATOM 29318 H2 TIP3 1684 -34.186 0.842 33.247 1.00 0.00 TIP3 H +ATOM 29319 OH2 TIP3 1685 -31.608 6.586 34.132 1.00 0.00 TIP3 O +ATOM 29320 H1 TIP3 1685 -31.179 6.161 33.357 1.00 0.00 TIP3 H +ATOM 29321 H2 TIP3 1685 -32.156 7.195 33.601 1.00 0.00 TIP3 H +ATOM 29322 OH2 TIP3 1686 -27.363 4.157 38.818 1.00 0.00 TIP3 O +ATOM 29323 H1 TIP3 1686 -27.119 3.221 38.732 1.00 0.00 TIP3 H +ATOM 29324 H2 TIP3 1686 -26.495 4.596 38.861 1.00 0.00 TIP3 H +ATOM 29325 OH2 TIP3 1687 -25.960 6.966 37.043 1.00 0.00 TIP3 O +ATOM 29326 H1 TIP3 1687 -26.219 7.626 36.367 1.00 0.00 TIP3 H +ATOM 29327 H2 TIP3 1687 -25.006 6.863 36.844 1.00 0.00 TIP3 H +ATOM 29328 OH2 TIP3 1688 -35.131 3.264 38.195 1.00 0.00 TIP3 O +ATOM 29329 H1 TIP3 1688 -36.024 3.113 37.826 1.00 0.00 TIP3 H +ATOM 29330 H2 TIP3 1688 -34.636 3.466 37.385 1.00 0.00 TIP3 H +ATOM 29331 OH2 TIP3 1689 -32.466 -1.661 33.968 1.00 0.00 TIP3 O +ATOM 29332 H1 TIP3 1689 -32.686 -0.698 33.902 1.00 0.00 TIP3 H +ATOM 29333 H2 TIP3 1689 -33.218 -2.039 33.479 1.00 0.00 TIP3 H +ATOM 29334 OH2 TIP3 1690 -31.224 2.709 37.697 1.00 0.00 TIP3 O +ATOM 29335 H1 TIP3 1690 -31.563 2.434 38.576 1.00 0.00 TIP3 H +ATOM 29336 H2 TIP3 1690 -31.984 2.479 37.130 1.00 0.00 TIP3 H +ATOM 29337 OH2 TIP3 1691 -28.493 1.835 36.780 1.00 0.00 TIP3 O +ATOM 29338 H1 TIP3 1691 -29.461 1.884 36.903 1.00 0.00 TIP3 H +ATOM 29339 H2 TIP3 1691 -28.239 1.203 37.485 1.00 0.00 TIP3 H +ATOM 29340 OH2 TIP3 1692 -26.860 0.430 38.599 1.00 0.00 TIP3 O +ATOM 29341 H1 TIP3 1692 -26.941 -0.543 38.674 1.00 0.00 TIP3 H +ATOM 29342 H2 TIP3 1692 -27.109 0.743 39.493 1.00 0.00 TIP3 H +ATOM 29343 OH2 TIP3 1693 -37.177 1.662 37.757 1.00 0.00 TIP3 O +ATOM 29344 H1 TIP3 1693 -36.895 0.943 37.170 1.00 0.00 TIP3 H +ATOM 29345 H2 TIP3 1693 -37.188 1.241 38.630 1.00 0.00 TIP3 H +ATOM 29346 OH2 TIP3 1694 -32.403 -2.363 36.615 1.00 0.00 TIP3 O +ATOM 29347 H1 TIP3 1694 -31.587 -2.891 36.680 1.00 0.00 TIP3 H +ATOM 29348 H2 TIP3 1694 -32.407 -2.141 35.662 1.00 0.00 TIP3 H +ATOM 29349 OH2 TIP3 1695 -31.841 -0.558 38.494 1.00 0.00 TIP3 O +ATOM 29350 H1 TIP3 1695 -32.230 -1.206 37.869 1.00 0.00 TIP3 H +ATOM 29351 H2 TIP3 1695 -32.541 0.090 38.692 1.00 0.00 TIP3 H +ATOM 29352 OH2 TIP3 1696 -38.823 10.796 21.656 1.00 0.00 TIP3 O +ATOM 29353 H1 TIP3 1696 -37.865 11.001 21.680 1.00 0.00 TIP3 H +ATOM 29354 H2 TIP3 1696 -38.970 10.390 20.787 1.00 0.00 TIP3 H +ATOM 29355 OH2 TIP3 1697 40.580 16.463 26.613 1.00 0.00 TIP3 O +ATOM 29356 H1 TIP3 1697 39.868 16.140 26.003 1.00 0.00 TIP3 H +ATOM 29357 H2 TIP3 1697 40.621 15.653 27.155 1.00 0.00 TIP3 H +ATOM 29358 OH2 TIP3 1698 -38.763 14.394 28.211 1.00 0.00 TIP3 O +ATOM 29359 H1 TIP3 1698 -39.423 13.679 28.261 1.00 0.00 TIP3 H +ATOM 29360 H2 TIP3 1698 -38.862 14.861 29.056 1.00 0.00 TIP3 H +ATOM 29361 OH2 TIP3 1699 -21.797 15.221 31.254 1.00 0.00 TIP3 O +ATOM 29362 H1 TIP3 1699 -21.669 15.319 32.203 1.00 0.00 TIP3 H +ATOM 29363 H2 TIP3 1699 -21.053 15.726 30.902 1.00 0.00 TIP3 H +ATOM 29364 OH2 TIP3 1700 -22.066 14.753 34.223 1.00 0.00 TIP3 O +ATOM 29365 H1 TIP3 1700 -22.562 14.056 33.745 1.00 0.00 TIP3 H +ATOM 29366 H2 TIP3 1700 -21.708 14.236 34.962 1.00 0.00 TIP3 H +ATOM 29367 OH2 TIP3 1701 -23.781 10.510 38.811 1.00 0.00 TIP3 O +ATOM 29368 H1 TIP3 1701 -24.626 10.450 39.297 1.00 0.00 TIP3 H +ATOM 29369 H2 TIP3 1701 -23.338 11.236 39.301 1.00 0.00 TIP3 H +ATOM 29370 OH2 TIP3 1702 -22.376 8.813 24.250 1.00 0.00 TIP3 O +ATOM 29371 H1 TIP3 1702 -21.514 9.193 24.489 1.00 0.00 TIP3 H +ATOM 29372 H2 TIP3 1702 -22.413 8.109 24.928 1.00 0.00 TIP3 H +ATOM 29373 OH2 TIP3 1703 -22.045 6.921 26.193 1.00 0.00 TIP3 O +ATOM 29374 H1 TIP3 1703 -22.813 6.415 26.538 1.00 0.00 TIP3 H +ATOM 29375 H2 TIP3 1703 -21.473 7.003 26.981 1.00 0.00 TIP3 H +ATOM 29376 OH2 TIP3 1704 -22.286 9.566 31.203 1.00 0.00 TIP3 O +ATOM 29377 H1 TIP3 1704 -21.518 9.150 30.773 1.00 0.00 TIP3 H +ATOM 29378 H2 TIP3 1704 -22.117 10.508 31.005 1.00 0.00 TIP3 H +ATOM 29379 OH2 TIP3 1705 -23.732 12.481 33.417 1.00 0.00 TIP3 O +ATOM 29380 H1 TIP3 1705 -24.396 13.115 33.734 1.00 0.00 TIP3 H +ATOM 29381 H2 TIP3 1705 -24.210 12.121 32.626 1.00 0.00 TIP3 H +ATOM 29382 OH2 TIP3 1706 -24.235 5.388 26.793 1.00 0.00 TIP3 O +ATOM 29383 H1 TIP3 1706 -24.398 4.434 26.700 1.00 0.00 TIP3 H +ATOM 29384 H2 TIP3 1706 -24.563 5.550 27.702 1.00 0.00 TIP3 H +ATOM 29385 OH2 TIP3 1707 -39.186 7.288 30.874 1.00 0.00 TIP3 O +ATOM 29386 H1 TIP3 1707 -39.012 7.275 29.904 1.00 0.00 TIP3 H +ATOM 29387 H2 TIP3 1707 -38.276 7.268 31.243 1.00 0.00 TIP3 H +ATOM 29388 OH2 TIP3 1708 -23.330 7.348 36.463 1.00 0.00 TIP3 O +ATOM 29389 H1 TIP3 1708 -22.752 6.559 36.590 1.00 0.00 TIP3 H +ATOM 29390 H2 TIP3 1708 -22.687 8.081 36.464 1.00 0.00 TIP3 H +ATOM 29391 OH2 TIP3 1709 -21.856 5.207 37.043 1.00 0.00 TIP3 O +ATOM 29392 H1 TIP3 1709 -22.745 4.801 36.954 1.00 0.00 TIP3 H +ATOM 29393 H2 TIP3 1709 -21.300 4.405 37.035 1.00 0.00 TIP3 H +ATOM 29394 OH2 TIP3 1710 -24.531 2.924 25.235 1.00 0.00 TIP3 O +ATOM 29395 H1 TIP3 1710 -24.243 1.988 25.331 1.00 0.00 TIP3 H +ATOM 29396 H2 TIP3 1710 -23.738 3.312 24.849 1.00 0.00 TIP3 H +ATOM 29397 OH2 TIP3 1711 -23.922 3.408 30.681 1.00 0.00 TIP3 O +ATOM 29398 H1 TIP3 1711 -23.025 3.803 30.648 1.00 0.00 TIP3 H +ATOM 29399 H2 TIP3 1711 -24.160 3.639 31.592 1.00 0.00 TIP3 H +ATOM 29400 OH2 TIP3 1712 -23.846 4.206 33.399 1.00 0.00 TIP3 O +ATOM 29401 H1 TIP3 1712 -24.753 4.470 33.698 1.00 0.00 TIP3 H +ATOM 29402 H2 TIP3 1712 -23.439 5.089 33.235 1.00 0.00 TIP3 H +ATOM 29403 OH2 TIP3 1713 -39.424 2.870 36.747 1.00 0.00 TIP3 O +ATOM 29404 H1 TIP3 1713 -38.584 2.573 37.150 1.00 0.00 TIP3 H +ATOM 29405 H2 TIP3 1713 -40.070 2.237 37.147 1.00 0.00 TIP3 H +ATOM 29406 OH2 TIP3 1714 -21.519 -1.695 38.771 1.00 0.00 TIP3 O +ATOM 29407 H1 TIP3 1714 -21.209 -2.373 38.147 1.00 0.00 TIP3 H +ATOM 29408 H2 TIP3 1714 -21.503 -0.899 38.204 1.00 0.00 TIP3 H +ATOM 29409 OH2 TIP3 1715 -23.898 0.239 25.245 1.00 0.00 TIP3 O +ATOM 29410 H1 TIP3 1715 -23.633 -0.141 26.113 1.00 0.00 TIP3 H +ATOM 29411 H2 TIP3 1715 -24.490 -0.442 24.877 1.00 0.00 TIP3 H +ATOM 29412 OH2 TIP3 1716 -38.301 1.008 29.892 1.00 0.00 TIP3 O +ATOM 29413 H1 TIP3 1716 -37.866 0.194 30.202 1.00 0.00 TIP3 H +ATOM 29414 H2 TIP3 1716 -37.858 1.718 30.369 1.00 0.00 TIP3 H +ATOM 29415 OH2 TIP3 1717 -39.882 4.431 30.975 1.00 0.00 TIP3 O +ATOM 29416 H1 TIP3 1717 -39.448 4.076 30.197 1.00 0.00 TIP3 H +ATOM 29417 H2 TIP3 1717 -39.426 5.252 31.150 1.00 0.00 TIP3 H +ATOM 29418 OH2 TIP3 1718 -22.053 0.388 37.112 1.00 0.00 TIP3 O +ATOM 29419 H1 TIP3 1718 -22.989 0.672 37.097 1.00 0.00 TIP3 H +ATOM 29420 H2 TIP3 1718 -22.066 -0.184 36.329 1.00 0.00 TIP3 H +ATOM 29421 OH2 TIP3 1719 -39.727 -0.007 24.009 1.00 0.00 TIP3 O +ATOM 29422 H1 TIP3 1719 -40.466 0.264 24.593 1.00 0.00 TIP3 H +ATOM 29423 H2 TIP3 1719 -39.210 0.824 23.904 1.00 0.00 TIP3 H +ATOM 29424 OH2 TIP3 1720 -24.986 15.230 26.862 1.00 0.00 TIP3 O +ATOM 29425 H1 TIP3 1720 -24.283 14.959 26.247 1.00 0.00 TIP3 H +ATOM 29426 H2 TIP3 1720 -24.501 15.739 27.533 1.00 0.00 TIP3 H +ATOM 29427 OH2 TIP3 1721 40.588 -1.194 33.312 1.00 0.00 TIP3 O +ATOM 29428 H1 TIP3 1721 39.768 -1.434 33.774 1.00 0.00 TIP3 H +ATOM 29429 H2 TIP3 1721 40.162 -0.539 32.721 1.00 0.00 TIP3 H +ATOM 29430 OH2 TIP3 1722 -37.517 12.169 37.413 1.00 0.00 TIP3 O +ATOM 29431 H1 TIP3 1722 -38.341 12.300 36.938 1.00 0.00 TIP3 H +ATOM 29432 H2 TIP3 1722 -37.821 11.990 38.309 1.00 0.00 TIP3 H +ATOM 29433 OH2 TIP3 1723 -34.683 13.193 33.961 1.00 0.00 TIP3 O +ATOM 29434 H1 TIP3 1723 -35.028 14.089 33.768 1.00 0.00 TIP3 H +ATOM 29435 H2 TIP3 1723 -33.729 13.259 33.744 1.00 0.00 TIP3 H +ATOM 29436 OH2 TIP3 1724 -30.385 14.559 36.540 1.00 0.00 TIP3 O +ATOM 29437 H1 TIP3 1724 -30.239 14.297 37.475 1.00 0.00 TIP3 H +ATOM 29438 H2 TIP3 1724 -29.513 14.984 36.334 1.00 0.00 TIP3 H +ATOM 29439 OH2 TIP3 1725 -28.097 15.705 35.972 1.00 0.00 TIP3 O +ATOM 29440 H1 TIP3 1725 -27.255 15.421 35.603 1.00 0.00 TIP3 H +ATOM 29441 H2 TIP3 1725 -27.728 16.392 36.580 1.00 0.00 TIP3 H +ATOM 29442 OH2 TIP3 1726 -23.010 -1.542 34.992 1.00 0.00 TIP3 O +ATOM 29443 H1 TIP3 1726 -23.842 -1.232 34.593 1.00 0.00 TIP3 H +ATOM 29444 H2 TIP3 1726 -22.874 -2.385 34.501 1.00 0.00 TIP3 H +ATOM 29445 OH2 TIP3 1727 -37.284 16.293 33.632 1.00 0.00 TIP3 O +ATOM 29446 H1 TIP3 1727 -38.027 16.846 33.275 1.00 0.00 TIP3 H +ATOM 29447 H2 TIP3 1727 -37.539 16.245 34.561 1.00 0.00 TIP3 H +ATOM 29448 OH2 TIP3 1728 -34.826 15.872 32.631 1.00 0.00 TIP3 O +ATOM 29449 H1 TIP3 1728 -35.656 16.149 33.103 1.00 0.00 TIP3 H +ATOM 29450 H2 TIP3 1728 -34.822 16.595 31.962 1.00 0.00 TIP3 H +ATOM 29451 OH2 TIP3 1729 -30.125 15.851 31.921 1.00 0.00 TIP3 O +ATOM 29452 H1 TIP3 1729 -30.519 16.433 31.246 1.00 0.00 TIP3 H +ATOM 29453 H2 TIP3 1729 -29.891 16.498 32.628 1.00 0.00 TIP3 H +ATOM 29454 OH2 TIP3 1730 -27.826 14.589 32.995 1.00 0.00 TIP3 O +ATOM 29455 H1 TIP3 1730 -28.627 14.950 32.567 1.00 0.00 TIP3 H +ATOM 29456 H2 TIP3 1730 -27.271 15.385 32.886 1.00 0.00 TIP3 H +ATOM 29457 OH2 TIP3 1731 -25.166 16.168 33.131 1.00 0.00 TIP3 O +ATOM 29458 H1 TIP3 1731 -25.215 17.143 33.001 1.00 0.00 TIP3 H +ATOM 29459 H2 TIP3 1731 -24.973 15.871 32.223 1.00 0.00 TIP3 H +ATOM 29460 OH2 TIP3 1732 -37.681 15.104 30.578 1.00 0.00 TIP3 O +ATOM 29461 H1 TIP3 1732 -37.894 14.635 31.404 1.00 0.00 TIP3 H +ATOM 29462 H2 TIP3 1732 -36.982 14.591 30.143 1.00 0.00 TIP3 H +ATOM 29463 OH2 TIP3 1733 -35.794 13.742 29.276 1.00 0.00 TIP3 O +ATOM 29464 H1 TIP3 1733 -35.941 12.779 29.386 1.00 0.00 TIP3 H +ATOM 29465 H2 TIP3 1733 -34.840 13.894 29.407 1.00 0.00 TIP3 H +ATOM 29466 OH2 TIP3 1734 -32.993 14.277 29.956 1.00 0.00 TIP3 O +ATOM 29467 H1 TIP3 1734 -32.784 13.351 29.755 1.00 0.00 TIP3 H +ATOM 29468 H2 TIP3 1734 -32.729 14.358 30.889 1.00 0.00 TIP3 H +ATOM 29469 OH2 TIP3 1735 -29.613 -0.129 29.276 1.00 0.00 TIP3 O +ATOM 29470 H1 TIP3 1735 -30.327 -0.722 29.567 1.00 0.00 TIP3 H +ATOM 29471 H2 TIP3 1735 -29.116 -0.680 28.674 1.00 0.00 TIP3 H +ATOM 29472 OH2 TIP3 1736 -24.518 -2.103 29.289 1.00 0.00 TIP3 O +ATOM 29473 H1 TIP3 1736 -23.919 -1.464 28.837 1.00 0.00 TIP3 H +ATOM 29474 H2 TIP3 1736 -25.403 -1.726 29.080 1.00 0.00 TIP3 H +ATOM 29475 OH2 TIP3 1737 -22.878 -0.775 27.571 1.00 0.00 TIP3 O +ATOM 29476 H1 TIP3 1737 -22.177 -1.379 27.234 1.00 0.00 TIP3 H +ATOM 29477 H2 TIP3 1737 -22.356 0.040 27.745 1.00 0.00 TIP3 H +ATOM 29478 OH2 TIP3 1738 -37.241 -1.492 27.117 1.00 0.00 TIP3 O +ATOM 29479 H1 TIP3 1738 -38.038 -1.677 26.581 1.00 0.00 TIP3 H +ATOM 29480 H2 TIP3 1738 -36.831 -2.379 27.071 1.00 0.00 TIP3 H +ATOM 29481 OH2 TIP3 1739 -38.265 -1.869 22.916 1.00 0.00 TIP3 O +ATOM 29482 H1 TIP3 1739 -37.925 -1.188 22.308 1.00 0.00 TIP3 H +ATOM 29483 H2 TIP3 1739 -38.932 -1.322 23.392 1.00 0.00 TIP3 H +ATOM 29484 OH2 TIP3 1740 -32.854 -1.560 26.940 1.00 0.00 TIP3 O +ATOM 29485 H1 TIP3 1740 -31.957 -1.213 26.799 1.00 0.00 TIP3 H +ATOM 29486 H2 TIP3 1740 -32.831 -1.781 27.869 1.00 0.00 TIP3 H +ATOM 29487 OH2 TIP3 1741 -27.044 -1.561 28.504 1.00 0.00 TIP3 O +ATOM 29488 H1 TIP3 1741 -27.209 -1.389 27.571 1.00 0.00 TIP3 H +ATOM 29489 H2 TIP3 1741 -27.510 -2.418 28.663 1.00 0.00 TIP3 H +ATOM 29490 OH2 TIP3 1742 -25.831 -1.614 24.239 1.00 0.00 TIP3 O +ATOM 29491 H1 TIP3 1742 -26.572 -0.985 24.202 1.00 0.00 TIP3 H +ATOM 29492 H2 TIP3 1742 -26.294 -2.434 24.503 1.00 0.00 TIP3 H +ATOM 29493 OH2 TIP3 1743 -38.520 14.268 23.790 1.00 0.00 TIP3 O +ATOM 29494 H1 TIP3 1743 -39.184 14.198 23.094 1.00 0.00 TIP3 H +ATOM 29495 H2 TIP3 1743 -38.614 15.209 23.998 1.00 0.00 TIP3 H +ATOM 29496 OH2 TIP3 1744 -36.687 0.154 21.399 1.00 0.00 TIP3 O +ATOM 29497 H1 TIP3 1744 -36.140 -0.383 20.834 1.00 0.00 TIP3 H +ATOM 29498 H2 TIP3 1744 -36.005 0.537 21.979 1.00 0.00 TIP3 H +ATOM 29499 OH2 TIP3 1745 -31.711 0.460 23.752 1.00 0.00 TIP3 O +ATOM 29500 H1 TIP3 1745 -31.398 -0.105 24.475 1.00 0.00 TIP3 H +ATOM 29501 H2 TIP3 1745 -31.508 1.336 24.168 1.00 0.00 TIP3 H +ATOM 29502 OH2 TIP3 1746 -23.059 15.052 24.908 1.00 0.00 TIP3 O +ATOM 29503 H1 TIP3 1746 -23.233 14.237 24.381 1.00 0.00 TIP3 H +ATOM 29504 H2 TIP3 1746 -23.126 15.751 24.230 1.00 0.00 TIP3 H +ATOM 29505 OH2 TIP3 1747 -37.397 -0.930 36.582 1.00 0.00 TIP3 O +ATOM 29506 H1 TIP3 1747 -37.821 -1.734 36.916 1.00 0.00 TIP3 H +ATOM 29507 H2 TIP3 1747 -36.502 -1.018 36.985 1.00 0.00 TIP3 H +ATOM 29508 OH2 TIP3 1748 -35.410 -1.544 38.207 1.00 0.00 TIP3 O +ATOM 29509 H1 TIP3 1748 -34.520 -1.871 37.985 1.00 0.00 TIP3 H +ATOM 29510 H2 TIP3 1748 -35.738 -2.344 38.651 1.00 0.00 TIP3 H +ATOM 29511 OH2 TIP3 1749 -36.808 15.230 20.875 1.00 0.00 TIP3 O +ATOM 29512 H1 TIP3 1749 -37.048 15.423 21.784 1.00 0.00 TIP3 H +ATOM 29513 H2 TIP3 1749 -36.038 14.648 20.917 1.00 0.00 TIP3 H +ATOM 29514 OH2 TIP3 1750 -26.950 -2.294 38.367 1.00 0.00 TIP3 O +ATOM 29515 H1 TIP3 1750 -26.886 -2.736 39.241 1.00 0.00 TIP3 H +ATOM 29516 H2 TIP3 1750 -26.019 -2.321 38.063 1.00 0.00 TIP3 H +ATOM 29517 OH2 TIP3 1751 -23.789 13.822 37.071 1.00 0.00 TIP3 O +ATOM 29518 H1 TIP3 1751 -24.605 13.942 36.544 1.00 0.00 TIP3 H +ATOM 29519 H2 TIP3 1751 -23.699 14.775 37.298 1.00 0.00 TIP3 H +ATOM 29520 OH2 TIP3 1752 -10.484 6.876 30.448 1.00 0.00 TIP3 O +ATOM 29521 H1 TIP3 1752 -10.485 6.264 31.200 1.00 0.00 TIP3 H +ATOM 29522 H2 TIP3 1752 -10.912 6.367 29.739 1.00 0.00 TIP3 H +ATOM 29523 OH2 TIP3 1753 -18.128 6.540 31.992 1.00 0.00 TIP3 O +ATOM 29524 H1 TIP3 1753 -18.031 5.930 32.743 1.00 0.00 TIP3 H +ATOM 29525 H2 TIP3 1753 -17.415 7.169 32.212 1.00 0.00 TIP3 H +ATOM 29526 OH2 TIP3 1754 -17.233 11.025 30.511 1.00 0.00 TIP3 O +ATOM 29527 H1 TIP3 1754 -17.512 10.141 30.203 1.00 0.00 TIP3 H +ATOM 29528 H2 TIP3 1754 -16.265 10.873 30.527 1.00 0.00 TIP3 H +ATOM 29529 OH2 TIP3 1755 -20.587 4.529 26.036 1.00 0.00 TIP3 O +ATOM 29530 H1 TIP3 1755 -20.967 5.431 26.000 1.00 0.00 TIP3 H +ATOM 29531 H2 TIP3 1755 -21.162 4.042 25.425 1.00 0.00 TIP3 H +ATOM 29532 OH2 TIP3 1756 -19.834 6.800 28.169 1.00 0.00 TIP3 O +ATOM 29533 H1 TIP3 1756 -19.514 5.986 28.593 1.00 0.00 TIP3 H +ATOM 29534 H2 TIP3 1756 -19.153 6.992 27.508 1.00 0.00 TIP3 H +ATOM 29535 OH2 TIP3 1757 -12.117 9.311 30.972 1.00 0.00 TIP3 O +ATOM 29536 H1 TIP3 1757 -11.786 8.712 30.281 1.00 0.00 TIP3 H +ATOM 29537 H2 TIP3 1757 -11.286 9.484 31.455 1.00 0.00 TIP3 H +ATOM 29538 OH2 TIP3 1758 -3.494 0.938 31.674 1.00 0.00 TIP3 O +ATOM 29539 H1 TIP3 1758 -3.350 1.560 32.420 1.00 0.00 TIP3 H +ATOM 29540 H2 TIP3 1758 -2.954 1.373 30.995 1.00 0.00 TIP3 H +ATOM 29541 OH2 TIP3 1759 -8.955 3.782 31.243 1.00 0.00 TIP3 O +ATOM 29542 H1 TIP3 1759 -8.771 2.824 31.270 1.00 0.00 TIP3 H +ATOM 29543 H2 TIP3 1759 -9.066 3.915 30.280 1.00 0.00 TIP3 H +ATOM 29544 OH2 TIP3 1760 -15.892 1.858 28.469 1.00 0.00 TIP3 O +ATOM 29545 H1 TIP3 1760 -15.677 2.669 27.973 1.00 0.00 TIP3 H +ATOM 29546 H2 TIP3 1760 -16.184 1.268 27.741 1.00 0.00 TIP3 H +ATOM 29547 OH2 TIP3 1761 -8.127 2.079 26.959 1.00 0.00 TIP3 O +ATOM 29548 H1 TIP3 1761 -7.466 1.648 27.551 1.00 0.00 TIP3 H +ATOM 29549 H2 TIP3 1761 -7.582 2.432 26.249 1.00 0.00 TIP3 H +ATOM 29550 OH2 TIP3 1762 -19.172 4.307 29.167 1.00 0.00 TIP3 O +ATOM 29551 H1 TIP3 1762 -18.378 3.893 29.539 1.00 0.00 TIP3 H +ATOM 29552 H2 TIP3 1762 -19.059 4.057 28.228 1.00 0.00 TIP3 H +ATOM 29553 OH2 TIP3 1763 -13.999 5.853 28.564 1.00 0.00 TIP3 O +ATOM 29554 H1 TIP3 1763 -13.348 5.259 28.974 1.00 0.00 TIP3 H +ATOM 29555 H2 TIP3 1763 -14.527 5.206 28.049 1.00 0.00 TIP3 H +ATOM 29556 OH2 TIP3 1764 -3.090 2.359 33.951 1.00 0.00 TIP3 O +ATOM 29557 H1 TIP3 1764 -3.659 3.151 33.815 1.00 0.00 TIP3 H +ATOM 29558 H2 TIP3 1764 -3.035 2.317 34.916 1.00 0.00 TIP3 H +ATOM 29559 OH2 TIP3 1765 -16.909 0.767 32.503 1.00 0.00 TIP3 O +ATOM 29560 H1 TIP3 1765 -17.158 1.354 31.765 1.00 0.00 TIP3 H +ATOM 29561 H2 TIP3 1765 -17.561 0.990 33.209 1.00 0.00 TIP3 H +ATOM 29562 OH2 TIP3 1766 -14.404 8.390 32.752 1.00 0.00 TIP3 O +ATOM 29563 H1 TIP3 1766 -15.100 9.041 32.988 1.00 0.00 TIP3 H +ATOM 29564 H2 TIP3 1766 -13.714 8.986 32.406 1.00 0.00 TIP3 H +ATOM 29565 OH2 TIP3 1767 -6.264 1.298 28.804 1.00 0.00 TIP3 O +ATOM 29566 H1 TIP3 1767 -6.486 0.540 29.357 1.00 0.00 TIP3 H +ATOM 29567 H2 TIP3 1767 -5.621 1.742 29.384 1.00 0.00 TIP3 H +ATOM 29568 OH2 TIP3 1768 -17.312 2.602 30.556 1.00 0.00 TIP3 O +ATOM 29569 H1 TIP3 1768 -16.664 3.290 30.859 1.00 0.00 TIP3 H +ATOM 29570 H2 TIP3 1768 -16.781 2.201 29.814 1.00 0.00 TIP3 H +ATOM 29571 OH2 TIP3 1769 -15.932 10.424 33.547 1.00 0.00 TIP3 O +ATOM 29572 H1 TIP3 1769 -15.985 11.338 33.210 1.00 0.00 TIP3 H +ATOM 29573 H2 TIP3 1769 -16.819 10.345 33.977 1.00 0.00 TIP3 H +ATOM 29574 OH2 TIP3 1770 -19.879 9.995 24.361 1.00 0.00 TIP3 O +ATOM 29575 H1 TIP3 1770 -20.119 10.390 23.520 1.00 0.00 TIP3 H +ATOM 29576 H2 TIP3 1770 -19.764 10.800 24.922 1.00 0.00 TIP3 H +ATOM 29577 OH2 TIP3 1771 -6.248 11.720 31.190 1.00 0.00 TIP3 O +ATOM 29578 H1 TIP3 1771 -7.229 11.775 31.247 1.00 0.00 TIP3 H +ATOM 29579 H2 TIP3 1771 -6.018 12.611 30.874 1.00 0.00 TIP3 H +ATOM 29580 OH2 TIP3 1772 -5.949 -0.029 32.501 1.00 0.00 TIP3 O +ATOM 29581 H1 TIP3 1772 -6.667 0.610 32.376 1.00 0.00 TIP3 H +ATOM 29582 H2 TIP3 1772 -5.221 0.386 31.989 1.00 0.00 TIP3 H +ATOM 29583 OH2 TIP3 1773 -13.004 -1.946 29.879 1.00 0.00 TIP3 O +ATOM 29584 H1 TIP3 1773 -13.173 -2.908 29.916 1.00 0.00 TIP3 H +ATOM 29585 H2 TIP3 1773 -13.840 -1.610 30.264 1.00 0.00 TIP3 H +ATOM 29586 OH2 TIP3 1774 -5.204 10.029 34.737 1.00 0.00 TIP3 O +ATOM 29587 H1 TIP3 1774 -5.014 9.339 34.064 1.00 0.00 TIP3 H +ATOM 29588 H2 TIP3 1774 -4.931 10.836 34.258 1.00 0.00 TIP3 H +ATOM 29589 OH2 TIP3 1775 -3.297 6.329 32.721 1.00 0.00 TIP3 O +ATOM 29590 H1 TIP3 1775 -3.919 7.082 32.788 1.00 0.00 TIP3 H +ATOM 29591 H2 TIP3 1775 -2.812 6.563 31.913 1.00 0.00 TIP3 H +ATOM 29592 OH2 TIP3 1776 -7.399 6.942 25.366 1.00 0.00 TIP3 O +ATOM 29593 H1 TIP3 1776 -7.856 7.458 26.035 1.00 0.00 TIP3 H +ATOM 29594 H2 TIP3 1776 -6.681 6.500 25.859 1.00 0.00 TIP3 H +ATOM 29595 OH2 TIP3 1777 -7.278 5.269 34.537 1.00 0.00 TIP3 O +ATOM 29596 H1 TIP3 1777 -7.288 6.087 35.062 1.00 0.00 TIP3 H +ATOM 29597 H2 TIP3 1777 -7.896 5.551 33.832 1.00 0.00 TIP3 H +ATOM 29598 OH2 TIP3 1778 -15.688 7.735 27.341 1.00 0.00 TIP3 O +ATOM 29599 H1 TIP3 1778 -15.912 7.383 26.460 1.00 0.00 TIP3 H +ATOM 29600 H2 TIP3 1778 -14.995 7.127 27.675 1.00 0.00 TIP3 H +ATOM 29601 OH2 TIP3 1779 -14.474 10.903 30.096 1.00 0.00 TIP3 O +ATOM 29602 H1 TIP3 1779 -14.311 10.552 29.213 1.00 0.00 TIP3 H +ATOM 29603 H2 TIP3 1779 -13.590 10.771 30.487 1.00 0.00 TIP3 H +ATOM 29604 OH2 TIP3 1780 -15.307 6.476 30.994 1.00 0.00 TIP3 O +ATOM 29605 H1 TIP3 1780 -14.788 6.572 30.171 1.00 0.00 TIP3 H +ATOM 29606 H2 TIP3 1780 -14.892 7.162 31.567 1.00 0.00 TIP3 H +ATOM 29607 OH2 TIP3 1781 -8.821 12.116 31.711 1.00 0.00 TIP3 O +ATOM 29608 H1 TIP3 1781 -9.126 12.736 32.387 1.00 0.00 TIP3 H +ATOM 29609 H2 TIP3 1781 -9.140 11.251 32.051 1.00 0.00 TIP3 H +ATOM 29610 OH2 TIP3 1782 -14.336 10.935 35.704 1.00 0.00 TIP3 O +ATOM 29611 H1 TIP3 1782 -14.794 11.661 36.181 1.00 0.00 TIP3 H +ATOM 29612 H2 TIP3 1782 -14.960 10.755 34.958 1.00 0.00 TIP3 H +ATOM 29613 OH2 TIP3 1783 -17.378 7.102 34.770 1.00 0.00 TIP3 O +ATOM 29614 H1 TIP3 1783 -17.295 7.751 35.491 1.00 0.00 TIP3 H +ATOM 29615 H2 TIP3 1783 -18.341 7.136 34.660 1.00 0.00 TIP3 H +ATOM 29616 OH2 TIP3 1784 -16.082 12.935 36.429 1.00 0.00 TIP3 O +ATOM 29617 H1 TIP3 1784 -16.163 12.880 35.456 1.00 0.00 TIP3 H +ATOM 29618 H2 TIP3 1784 -17.008 12.785 36.705 1.00 0.00 TIP3 H +ATOM 29619 OH2 TIP3 1785 -16.611 6.683 24.876 1.00 0.00 TIP3 O +ATOM 29620 H1 TIP3 1785 -16.843 7.548 24.478 1.00 0.00 TIP3 H +ATOM 29621 H2 TIP3 1785 -17.424 6.181 24.789 1.00 0.00 TIP3 H +ATOM 29622 OH2 TIP3 1786 -20.605 9.234 33.886 1.00 0.00 TIP3 O +ATOM 29623 H1 TIP3 1786 -20.993 9.128 33.000 1.00 0.00 TIP3 H +ATOM 29624 H2 TIP3 1786 -20.422 8.287 34.067 1.00 0.00 TIP3 H +ATOM 29625 OH2 TIP3 1787 -20.790 11.938 30.611 1.00 0.00 TIP3 O +ATOM 29626 H1 TIP3 1787 -19.828 11.830 30.565 1.00 0.00 TIP3 H +ATOM 29627 H2 TIP3 1787 -20.867 12.769 31.096 1.00 0.00 TIP3 H +ATOM 29628 OH2 TIP3 1788 -2.973 12.864 36.972 1.00 0.00 TIP3 O +ATOM 29629 H1 TIP3 1788 -2.725 12.121 36.379 1.00 0.00 TIP3 H +ATOM 29630 H2 TIP3 1788 -3.952 12.825 36.970 1.00 0.00 TIP3 H +ATOM 29631 OH2 TIP3 1789 -11.590 12.154 35.208 1.00 0.00 TIP3 O +ATOM 29632 H1 TIP3 1789 -11.569 13.022 35.677 1.00 0.00 TIP3 H +ATOM 29633 H2 TIP3 1789 -12.490 11.817 35.385 1.00 0.00 TIP3 H +ATOM 29634 OH2 TIP3 1790 -5.414 4.102 36.757 1.00 0.00 TIP3 O +ATOM 29635 H1 TIP3 1790 -5.921 4.550 36.061 1.00 0.00 TIP3 H +ATOM 29636 H2 TIP3 1790 -5.462 3.177 36.473 1.00 0.00 TIP3 H +ATOM 29637 OH2 TIP3 1791 -18.247 10.530 34.784 1.00 0.00 TIP3 O +ATOM 29638 H1 TIP3 1791 -18.049 10.172 35.677 1.00 0.00 TIP3 H +ATOM 29639 H2 TIP3 1791 -19.118 10.143 34.566 1.00 0.00 TIP3 H +ATOM 29640 OH2 TIP3 1792 -15.589 -1.015 30.707 1.00 0.00 TIP3 O +ATOM 29641 H1 TIP3 1792 -16.496 -1.156 30.364 1.00 0.00 TIP3 H +ATOM 29642 H2 TIP3 1792 -15.715 -0.220 31.238 1.00 0.00 TIP3 H +ATOM 29643 OH2 TIP3 1793 -10.924 -1.337 34.066 1.00 0.00 TIP3 O +ATOM 29644 H1 TIP3 1793 -10.559 -1.765 34.851 1.00 0.00 TIP3 H +ATOM 29645 H2 TIP3 1793 -11.900 -1.425 34.209 1.00 0.00 TIP3 H +ATOM 29646 OH2 TIP3 1794 -7.670 2.546 34.980 1.00 0.00 TIP3 O +ATOM 29647 H1 TIP3 1794 -8.246 2.307 35.744 1.00 0.00 TIP3 H +ATOM 29648 H2 TIP3 1794 -7.854 3.479 34.773 1.00 0.00 TIP3 H +ATOM 29649 OH2 TIP3 1795 -15.524 3.988 32.002 1.00 0.00 TIP3 O +ATOM 29650 H1 TIP3 1795 -16.203 4.061 32.690 1.00 0.00 TIP3 H +ATOM 29651 H2 TIP3 1795 -15.461 4.908 31.645 1.00 0.00 TIP3 H +ATOM 29652 OH2 TIP3 1796 -15.564 4.131 26.879 1.00 0.00 TIP3 O +ATOM 29653 H1 TIP3 1796 -16.489 3.839 26.755 1.00 0.00 TIP3 H +ATOM 29654 H2 TIP3 1796 -15.119 3.814 26.095 1.00 0.00 TIP3 H +ATOM 29655 OH2 TIP3 1797 -10.094 4.620 25.579 1.00 0.00 TIP3 O +ATOM 29656 H1 TIP3 1797 -10.402 5.471 25.259 1.00 0.00 TIP3 H +ATOM 29657 H2 TIP3 1797 -9.318 4.422 25.065 1.00 0.00 TIP3 H +ATOM 29658 OH2 TIP3 1798 -10.986 4.837 37.070 1.00 0.00 TIP3 O +ATOM 29659 H1 TIP3 1798 -11.460 4.010 37.324 1.00 0.00 TIP3 H +ATOM 29660 H2 TIP3 1798 -10.113 4.709 37.479 1.00 0.00 TIP3 H +ATOM 29661 OH2 TIP3 1799 -9.016 4.116 28.453 1.00 0.00 TIP3 O +ATOM 29662 H1 TIP3 1799 -9.314 4.612 27.676 1.00 0.00 TIP3 H +ATOM 29663 H2 TIP3 1799 -8.898 3.228 28.044 1.00 0.00 TIP3 H +ATOM 29664 OH2 TIP3 1800 -17.957 4.170 33.606 1.00 0.00 TIP3 O +ATOM 29665 H1 TIP3 1800 -17.718 4.630 34.437 1.00 0.00 TIP3 H +ATOM 29666 H2 TIP3 1800 -18.273 3.323 33.946 1.00 0.00 TIP3 H +ATOM 29667 OH2 TIP3 1801 -21.174 1.327 27.709 1.00 0.00 TIP3 O +ATOM 29668 H1 TIP3 1801 -20.458 1.177 28.349 1.00 0.00 TIP3 H +ATOM 29669 H2 TIP3 1801 -20.794 1.009 26.879 1.00 0.00 TIP3 H +ATOM 29670 OH2 TIP3 1802 -9.819 5.644 32.986 1.00 0.00 TIP3 O +ATOM 29671 H1 TIP3 1802 -9.393 4.968 32.415 1.00 0.00 TIP3 H +ATOM 29672 H2 TIP3 1802 -10.284 5.118 33.655 1.00 0.00 TIP3 H +ATOM 29673 OH2 TIP3 1803 -13.052 1.675 27.866 1.00 0.00 TIP3 O +ATOM 29674 H1 TIP3 1803 -13.967 1.618 28.188 1.00 0.00 TIP3 H +ATOM 29675 H2 TIP3 1803 -12.530 1.458 28.653 1.00 0.00 TIP3 H +ATOM 29676 OH2 TIP3 1804 -18.191 3.220 26.686 1.00 0.00 TIP3 O +ATOM 29677 H1 TIP3 1804 -19.073 3.353 26.266 1.00 0.00 TIP3 H +ATOM 29678 H2 TIP3 1804 -17.880 2.385 26.273 1.00 0.00 TIP3 H +ATOM 29679 OH2 TIP3 1805 -8.563 0.927 31.092 1.00 0.00 TIP3 O +ATOM 29680 H1 TIP3 1805 -9.243 0.946 31.799 1.00 0.00 TIP3 H +ATOM 29681 H2 TIP3 1805 -9.064 0.619 30.323 1.00 0.00 TIP3 H +ATOM 29682 OH2 TIP3 1806 -5.388 16.562 37.405 1.00 0.00 TIP3 O +ATOM 29683 H1 TIP3 1806 -5.097 16.903 36.540 1.00 0.00 TIP3 H +ATOM 29684 H2 TIP3 1806 -4.658 16.848 37.972 1.00 0.00 TIP3 H +ATOM 29685 OH2 TIP3 1807 -17.712 9.013 37.005 1.00 0.00 TIP3 O +ATOM 29686 H1 TIP3 1807 -16.973 9.250 37.596 1.00 0.00 TIP3 H +ATOM 29687 H2 TIP3 1807 -18.466 9.030 37.628 1.00 0.00 TIP3 H +ATOM 29688 OH2 TIP3 1808 -11.686 4.417 29.782 1.00 0.00 TIP3 O +ATOM 29689 H1 TIP3 1808 -11.056 3.915 29.260 1.00 0.00 TIP3 H +ATOM 29690 H2 TIP3 1808 -11.844 3.831 30.529 1.00 0.00 TIP3 H +ATOM 29691 OH2 TIP3 1809 -16.665 0.609 26.151 1.00 0.00 TIP3 O +ATOM 29692 H1 TIP3 1809 -17.039 -0.288 26.251 1.00 0.00 TIP3 H +ATOM 29693 H2 TIP3 1809 -15.874 0.408 25.628 1.00 0.00 TIP3 H +ATOM 29694 OH2 TIP3 1810 -13.065 2.724 32.152 1.00 0.00 TIP3 O +ATOM 29695 H1 TIP3 1810 -13.875 3.261 32.232 1.00 0.00 TIP3 H +ATOM 29696 H2 TIP3 1810 -12.493 3.097 32.848 1.00 0.00 TIP3 H +ATOM 29697 OH2 TIP3 1811 -5.242 8.198 32.661 1.00 0.00 TIP3 O +ATOM 29698 H1 TIP3 1811 -4.707 8.697 32.009 1.00 0.00 TIP3 H +ATOM 29699 H2 TIP3 1811 -6.108 8.188 32.202 1.00 0.00 TIP3 H +ATOM 29700 OH2 TIP3 1812 -10.981 9.263 35.098 1.00 0.00 TIP3 O +ATOM 29701 H1 TIP3 1812 -11.326 8.798 35.868 1.00 0.00 TIP3 H +ATOM 29702 H2 TIP3 1812 -11.267 10.169 35.254 1.00 0.00 TIP3 H +ATOM 29703 OH2 TIP3 1813 -17.365 8.371 29.657 1.00 0.00 TIP3 O +ATOM 29704 H1 TIP3 1813 -16.701 8.287 28.947 1.00 0.00 TIP3 H +ATOM 29705 H2 TIP3 1813 -17.269 7.534 30.136 1.00 0.00 TIP3 H +ATOM 29706 OH2 TIP3 1814 -20.352 6.726 34.886 1.00 0.00 TIP3 O +ATOM 29707 H1 TIP3 1814 -20.239 6.313 35.767 1.00 0.00 TIP3 H +ATOM 29708 H2 TIP3 1814 -21.024 6.164 34.463 1.00 0.00 TIP3 H +ATOM 29709 OH2 TIP3 1815 -13.363 6.312 37.087 1.00 0.00 TIP3 O +ATOM 29710 H1 TIP3 1815 -13.710 5.964 36.251 1.00 0.00 TIP3 H +ATOM 29711 H2 TIP3 1815 -12.444 5.971 37.046 1.00 0.00 TIP3 H +ATOM 29712 OH2 TIP3 1816 -8.636 11.668 35.076 1.00 0.00 TIP3 O +ATOM 29713 H1 TIP3 1816 -9.561 11.831 34.825 1.00 0.00 TIP3 H +ATOM 29714 H2 TIP3 1816 -8.687 11.963 36.009 1.00 0.00 TIP3 H +ATOM 29715 OH2 TIP3 1817 -3.018 9.619 36.247 1.00 0.00 TIP3 O +ATOM 29716 H1 TIP3 1817 -3.892 9.932 35.900 1.00 0.00 TIP3 H +ATOM 29717 H2 TIP3 1817 -2.443 9.780 35.469 1.00 0.00 TIP3 H +ATOM 29718 OH2 TIP3 1818 -7.467 7.415 31.004 1.00 0.00 TIP3 O +ATOM 29719 H1 TIP3 1818 -8.413 7.301 30.811 1.00 0.00 TIP3 H +ATOM 29720 H2 TIP3 1818 -7.068 6.732 30.431 1.00 0.00 TIP3 H +ATOM 29721 OH2 TIP3 1819 -13.122 13.665 33.072 1.00 0.00 TIP3 O +ATOM 29722 H1 TIP3 1819 -12.648 14.404 32.657 1.00 0.00 TIP3 H +ATOM 29723 H2 TIP3 1819 -12.473 13.321 33.706 1.00 0.00 TIP3 H +ATOM 29724 OH2 TIP3 1820 -9.663 9.598 32.567 1.00 0.00 TIP3 O +ATOM 29725 H1 TIP3 1820 -9.915 9.433 33.501 1.00 0.00 TIP3 H +ATOM 29726 H2 TIP3 1820 -8.979 8.927 32.405 1.00 0.00 TIP3 H +ATOM 29727 OH2 TIP3 1821 -6.774 14.232 35.025 1.00 0.00 TIP3 O +ATOM 29728 H1 TIP3 1821 -7.498 13.756 34.581 1.00 0.00 TIP3 H +ATOM 29729 H2 TIP3 1821 -6.625 14.944 34.365 1.00 0.00 TIP3 H +ATOM 29730 OH2 TIP3 1822 -18.754 1.448 34.387 1.00 0.00 TIP3 O +ATOM 29731 H1 TIP3 1822 -19.631 1.830 34.556 1.00 0.00 TIP3 H +ATOM 29732 H2 TIP3 1822 -18.774 0.656 34.963 1.00 0.00 TIP3 H +ATOM 29733 OH2 TIP3 1823 -19.106 13.267 32.911 1.00 0.00 TIP3 O +ATOM 29734 H1 TIP3 1823 -18.750 12.368 32.870 1.00 0.00 TIP3 H +ATOM 29735 H2 TIP3 1823 -18.831 13.525 33.794 1.00 0.00 TIP3 H +ATOM 29736 OH2 TIP3 1824 -14.462 11.299 22.766 1.00 0.00 TIP3 O +ATOM 29737 H1 TIP3 1824 -14.110 10.787 23.503 1.00 0.00 TIP3 H +ATOM 29738 H2 TIP3 1824 -14.203 12.197 22.971 1.00 0.00 TIP3 H +ATOM 29739 OH2 TIP3 1825 -17.903 8.543 23.020 1.00 0.00 TIP3 O +ATOM 29740 H1 TIP3 1825 -18.548 8.958 23.628 1.00 0.00 TIP3 H +ATOM 29741 H2 TIP3 1825 -17.270 9.267 22.892 1.00 0.00 TIP3 H +ATOM 29742 OH2 TIP3 1826 -9.959 1.279 33.464 1.00 0.00 TIP3 O +ATOM 29743 H1 TIP3 1826 -9.239 1.337 34.101 1.00 0.00 TIP3 H +ATOM 29744 H2 TIP3 1826 -10.357 0.410 33.677 1.00 0.00 TIP3 H +ATOM 29745 OH2 TIP3 1827 -12.180 2.703 25.320 1.00 0.00 TIP3 O +ATOM 29746 H1 TIP3 1827 -11.271 3.043 25.347 1.00 0.00 TIP3 H +ATOM 29747 H2 TIP3 1827 -12.320 2.405 26.235 1.00 0.00 TIP3 H +ATOM 29748 OH2 TIP3 1828 -11.431 3.619 34.555 1.00 0.00 TIP3 O +ATOM 29749 H1 TIP3 1828 -11.365 4.157 35.368 1.00 0.00 TIP3 H +ATOM 29750 H2 TIP3 1828 -10.775 2.915 34.635 1.00 0.00 TIP3 H +ATOM 29751 OH2 TIP3 1829 -5.327 1.420 35.393 1.00 0.00 TIP3 O +ATOM 29752 H1 TIP3 1829 -6.225 1.806 35.244 1.00 0.00 TIP3 H +ATOM 29753 H2 TIP3 1829 -4.992 1.431 34.481 1.00 0.00 TIP3 H +ATOM 29754 OH2 TIP3 1830 -6.641 5.224 29.397 1.00 0.00 TIP3 O +ATOM 29755 H1 TIP3 1830 -7.482 4.798 29.141 1.00 0.00 TIP3 H +ATOM 29756 H2 TIP3 1830 -6.152 4.538 29.901 1.00 0.00 TIP3 H +ATOM 29757 OH2 TIP3 1831 -5.609 14.547 31.012 1.00 0.00 TIP3 O +ATOM 29758 H1 TIP3 1831 -5.668 15.236 30.318 1.00 0.00 TIP3 H +ATOM 29759 H2 TIP3 1831 -4.643 14.552 31.167 1.00 0.00 TIP3 H +ATOM 29760 OH2 TIP3 1832 -18.108 -1.400 29.875 1.00 0.00 TIP3 O +ATOM 29761 H1 TIP3 1832 -18.290 -1.397 28.906 1.00 0.00 TIP3 H +ATOM 29762 H2 TIP3 1832 -18.489 -2.270 30.123 1.00 0.00 TIP3 H +ATOM 29763 OH2 TIP3 1833 -19.202 12.485 25.931 1.00 0.00 TIP3 O +ATOM 29764 H1 TIP3 1833 -19.989 13.041 26.000 1.00 0.00 TIP3 H +ATOM 29765 H2 TIP3 1833 -18.668 13.038 25.348 1.00 0.00 TIP3 H +ATOM 29766 OH2 TIP3 1834 -20.005 15.228 37.236 1.00 0.00 TIP3 O +ATOM 29767 H1 TIP3 1834 -19.391 15.070 37.988 1.00 0.00 TIP3 H +ATOM 29768 H2 TIP3 1834 -20.326 14.315 37.117 1.00 0.00 TIP3 H +ATOM 29769 OH2 TIP3 1835 -15.235 14.127 38.881 1.00 0.00 TIP3 O +ATOM 29770 H1 TIP3 1835 -14.479 13.619 39.219 1.00 0.00 TIP3 H +ATOM 29771 H2 TIP3 1835 -15.284 13.832 37.950 1.00 0.00 TIP3 H +ATOM 29772 OH2 TIP3 1836 -8.851 12.543 37.699 1.00 0.00 TIP3 O +ATOM 29773 H1 TIP3 1836 -9.127 11.638 37.960 1.00 0.00 TIP3 H +ATOM 29774 H2 TIP3 1836 -8.033 12.653 38.230 1.00 0.00 TIP3 H +ATOM 29775 OH2 TIP3 1837 -20.111 8.985 38.297 1.00 0.00 TIP3 O +ATOM 29776 H1 TIP3 1837 -19.920 8.074 38.011 1.00 0.00 TIP3 H +ATOM 29777 H2 TIP3 1837 -20.805 9.241 37.673 1.00 0.00 TIP3 H +ATOM 29778 OH2 TIP3 1838 -13.338 8.984 37.661 1.00 0.00 TIP3 O +ATOM 29779 H1 TIP3 1838 -13.656 9.351 36.814 1.00 0.00 TIP3 H +ATOM 29780 H2 TIP3 1838 -13.293 8.010 37.500 1.00 0.00 TIP3 H +ATOM 29781 OH2 TIP3 1839 -7.657 8.830 35.131 1.00 0.00 TIP3 O +ATOM 29782 H1 TIP3 1839 -6.855 9.386 35.021 1.00 0.00 TIP3 H +ATOM 29783 H2 TIP3 1839 -8.338 9.516 35.060 1.00 0.00 TIP3 H +ATOM 29784 OH2 TIP3 1840 -19.132 6.216 37.678 1.00 0.00 TIP3 O +ATOM 29785 H1 TIP3 1840 -18.689 5.364 37.593 1.00 0.00 TIP3 H +ATOM 29786 H2 TIP3 1840 -19.322 6.235 38.629 1.00 0.00 TIP3 H +ATOM 29787 OH2 TIP3 1841 -14.431 7.365 22.820 1.00 0.00 TIP3 O +ATOM 29788 H1 TIP3 1841 -15.004 6.834 23.384 1.00 0.00 TIP3 H +ATOM 29789 H2 TIP3 1841 -14.211 6.802 22.077 1.00 0.00 TIP3 H +ATOM 29790 OH2 TIP3 1842 -15.244 5.125 34.982 1.00 0.00 TIP3 O +ATOM 29791 H1 TIP3 1842 -15.803 5.864 35.264 1.00 0.00 TIP3 H +ATOM 29792 H2 TIP3 1842 -14.797 5.526 34.218 1.00 0.00 TIP3 H +ATOM 29793 OH2 TIP3 1843 -10.140 7.746 38.441 1.00 0.00 TIP3 O +ATOM 29794 H1 TIP3 1843 -9.207 7.674 38.199 1.00 0.00 TIP3 H +ATOM 29795 H2 TIP3 1843 -10.303 6.944 38.947 1.00 0.00 TIP3 H +ATOM 29796 OH2 TIP3 1844 -14.797 2.535 36.035 1.00 0.00 TIP3 O +ATOM 29797 H1 TIP3 1844 -14.689 1.831 35.368 1.00 0.00 TIP3 H +ATOM 29798 H2 TIP3 1844 -14.862 3.351 35.498 1.00 0.00 TIP3 H +ATOM 29799 OH2 TIP3 1845 -14.385 0.903 33.639 1.00 0.00 TIP3 O +ATOM 29800 H1 TIP3 1845 -13.905 1.370 32.914 1.00 0.00 TIP3 H +ATOM 29801 H2 TIP3 1845 -15.287 0.829 33.261 1.00 0.00 TIP3 H +ATOM 29802 OH2 TIP3 1846 -12.878 6.445 33.900 1.00 0.00 TIP3 O +ATOM 29803 H1 TIP3 1846 -12.124 6.266 33.327 1.00 0.00 TIP3 H +ATOM 29804 H2 TIP3 1846 -13.259 7.260 33.525 1.00 0.00 TIP3 H +ATOM 29805 OH2 TIP3 1847 -8.512 4.158 38.794 1.00 0.00 TIP3 O +ATOM 29806 H1 TIP3 1847 -8.234 3.231 38.717 1.00 0.00 TIP3 H +ATOM 29807 H2 TIP3 1847 -7.655 4.613 38.867 1.00 0.00 TIP3 H +ATOM 29808 OH2 TIP3 1848 -7.093 6.948 37.024 1.00 0.00 TIP3 O +ATOM 29809 H1 TIP3 1848 -7.371 7.656 36.400 1.00 0.00 TIP3 H +ATOM 29810 H2 TIP3 1848 -6.129 6.946 36.846 1.00 0.00 TIP3 H +ATOM 29811 OH2 TIP3 1849 -16.316 3.778 38.029 1.00 0.00 TIP3 O +ATOM 29812 H1 TIP3 1849 -17.100 3.214 37.857 1.00 0.00 TIP3 H +ATOM 29813 H2 TIP3 1849 -15.691 3.416 37.374 1.00 0.00 TIP3 H +ATOM 29814 OH2 TIP3 1850 -13.632 -1.651 33.979 1.00 0.00 TIP3 O +ATOM 29815 H1 TIP3 1850 -13.841 -0.693 33.890 1.00 0.00 TIP3 H +ATOM 29816 H2 TIP3 1850 -14.370 -2.041 33.482 1.00 0.00 TIP3 H +ATOM 29817 OH2 TIP3 1851 -12.365 2.713 37.714 1.00 0.00 TIP3 O +ATOM 29818 H1 TIP3 1851 -12.711 2.401 38.571 1.00 0.00 TIP3 H +ATOM 29819 H2 TIP3 1851 -13.106 2.485 37.121 1.00 0.00 TIP3 H +ATOM 29820 OH2 TIP3 1852 -9.633 1.848 36.772 1.00 0.00 TIP3 O +ATOM 29821 H1 TIP3 1852 -10.598 1.900 36.871 1.00 0.00 TIP3 H +ATOM 29822 H2 TIP3 1852 -9.383 1.222 37.477 1.00 0.00 TIP3 H +ATOM 29823 OH2 TIP3 1853 -8.056 0.552 38.622 1.00 0.00 TIP3 O +ATOM 29824 H1 TIP3 1853 -8.095 -0.420 38.605 1.00 0.00 TIP3 H +ATOM 29825 H2 TIP3 1853 -8.262 0.821 39.544 1.00 0.00 TIP3 H +ATOM 29826 OH2 TIP3 1854 -18.287 1.745 37.760 1.00 0.00 TIP3 O +ATOM 29827 H1 TIP3 1854 -18.068 0.984 37.195 1.00 0.00 TIP3 H +ATOM 29828 H2 TIP3 1854 -18.395 1.320 38.636 1.00 0.00 TIP3 H +ATOM 29829 OH2 TIP3 1855 -13.377 -2.223 36.713 1.00 0.00 TIP3 O +ATOM 29830 H1 TIP3 1855 -12.776 -2.990 36.714 1.00 0.00 TIP3 H +ATOM 29831 H2 TIP3 1855 -13.523 -2.137 35.750 1.00 0.00 TIP3 H +ATOM 29832 OH2 TIP3 1856 -13.016 -0.657 38.875 1.00 0.00 TIP3 O +ATOM 29833 H1 TIP3 1856 -13.237 -1.162 38.050 1.00 0.00 TIP3 H +ATOM 29834 H2 TIP3 1856 -13.585 0.126 38.773 1.00 0.00 TIP3 H +ATOM 29835 OH2 TIP3 1857 -21.271 16.222 26.442 1.00 0.00 TIP3 O +ATOM 29836 H1 TIP3 1857 -21.977 15.710 25.988 1.00 0.00 TIP3 H +ATOM 29837 H2 TIP3 1857 -20.957 15.572 27.102 1.00 0.00 TIP3 H +ATOM 29838 OH2 TIP3 1858 -20.475 14.414 28.345 1.00 0.00 TIP3 O +ATOM 29839 H1 TIP3 1858 -20.726 13.497 28.512 1.00 0.00 TIP3 H +ATOM 29840 H2 TIP3 1858 -20.137 14.698 29.210 1.00 0.00 TIP3 H +ATOM 29841 OH2 TIP3 1859 -2.943 15.258 31.255 1.00 0.00 TIP3 O +ATOM 29842 H1 TIP3 1859 -2.815 15.267 32.221 1.00 0.00 TIP3 H +ATOM 29843 H2 TIP3 1859 -2.147 15.714 30.959 1.00 0.00 TIP3 H +ATOM 29844 OH2 TIP3 1860 -3.309 14.742 34.209 1.00 0.00 TIP3 O +ATOM 29845 H1 TIP3 1860 -3.759 13.974 33.801 1.00 0.00 TIP3 H +ATOM 29846 H2 TIP3 1860 -2.806 14.266 34.899 1.00 0.00 TIP3 H +ATOM 29847 OH2 TIP3 1861 -4.855 10.401 39.036 1.00 0.00 TIP3 O +ATOM 29848 H1 TIP3 1861 -5.800 10.481 39.268 1.00 0.00 TIP3 H +ATOM 29849 H2 TIP3 1861 -4.519 11.300 39.214 1.00 0.00 TIP3 H +ATOM 29850 OH2 TIP3 1862 -3.118 6.892 26.215 1.00 0.00 TIP3 O +ATOM 29851 H1 TIP3 1862 -3.910 6.416 26.517 1.00 0.00 TIP3 H +ATOM 29852 H2 TIP3 1862 -2.594 7.036 27.000 1.00 0.00 TIP3 H +ATOM 29853 OH2 TIP3 1863 -3.410 9.546 31.210 1.00 0.00 TIP3 O +ATOM 29854 H1 TIP3 1863 -2.628 9.140 30.799 1.00 0.00 TIP3 H +ATOM 29855 H2 TIP3 1863 -3.282 10.490 30.995 1.00 0.00 TIP3 H +ATOM 29856 OH2 TIP3 1864 -4.856 12.480 33.424 1.00 0.00 TIP3 O +ATOM 29857 H1 TIP3 1864 -5.544 12.827 34.007 1.00 0.00 TIP3 H +ATOM 29858 H2 TIP3 1864 -5.395 12.109 32.690 1.00 0.00 TIP3 H +ATOM 29859 OH2 TIP3 1865 -5.349 5.359 26.792 1.00 0.00 TIP3 O +ATOM 29860 H1 TIP3 1865 -5.536 4.413 26.732 1.00 0.00 TIP3 H +ATOM 29861 H2 TIP3 1865 -5.671 5.589 27.684 1.00 0.00 TIP3 H +ATOM 29862 OH2 TIP3 1866 -20.358 7.409 30.846 1.00 0.00 TIP3 O +ATOM 29863 H1 TIP3 1866 -20.211 7.378 29.876 1.00 0.00 TIP3 H +ATOM 29864 H2 TIP3 1866 -19.440 7.288 31.161 1.00 0.00 TIP3 H +ATOM 29865 OH2 TIP3 1867 -4.485 7.339 36.512 1.00 0.00 TIP3 O +ATOM 29866 H1 TIP3 1867 -3.892 6.557 36.548 1.00 0.00 TIP3 H +ATOM 29867 H2 TIP3 1867 -3.864 8.098 36.424 1.00 0.00 TIP3 H +ATOM 29868 OH2 TIP3 1868 -2.999 5.197 37.098 1.00 0.00 TIP3 O +ATOM 29869 H1 TIP3 1868 -3.893 4.816 36.968 1.00 0.00 TIP3 H +ATOM 29870 H2 TIP3 1868 -2.448 4.395 37.023 1.00 0.00 TIP3 H +ATOM 29871 OH2 TIP3 1869 -5.051 3.471 30.677 1.00 0.00 TIP3 O +ATOM 29872 H1 TIP3 1869 -4.095 3.716 30.656 1.00 0.00 TIP3 H +ATOM 29873 H2 TIP3 1869 -5.233 3.627 31.615 1.00 0.00 TIP3 H +ATOM 29874 OH2 TIP3 1870 -4.974 4.206 33.446 1.00 0.00 TIP3 O +ATOM 29875 H1 TIP3 1870 -5.873 4.483 33.729 1.00 0.00 TIP3 H +ATOM 29876 H2 TIP3 1870 -4.548 5.065 33.215 1.00 0.00 TIP3 H +ATOM 29877 OH2 TIP3 1871 -20.719 2.754 36.982 1.00 0.00 TIP3 O +ATOM 29878 H1 TIP3 1871 -19.792 2.513 37.205 1.00 0.00 TIP3 H +ATOM 29879 H2 TIP3 1871 -21.199 1.929 37.210 1.00 0.00 TIP3 H +ATOM 29880 OH2 TIP3 1872 -2.707 -1.680 38.777 1.00 0.00 TIP3 O +ATOM 29881 H1 TIP3 1872 -2.341 -2.348 38.168 1.00 0.00 TIP3 H +ATOM 29882 H2 TIP3 1872 -2.663 -0.879 38.216 1.00 0.00 TIP3 H +ATOM 29883 OH2 TIP3 1873 -19.492 0.826 29.725 1.00 0.00 TIP3 O +ATOM 29884 H1 TIP3 1873 -19.099 -0.035 30.007 1.00 0.00 TIP3 H +ATOM 29885 H2 TIP3 1873 -18.745 1.417 29.877 1.00 0.00 TIP3 H +ATOM 29886 OH2 TIP3 1874 -21.441 4.379 30.811 1.00 0.00 TIP3 O +ATOM 29887 H1 TIP3 1874 -21.083 4.263 29.912 1.00 0.00 TIP3 H +ATOM 29888 H2 TIP3 1874 -20.919 5.139 31.138 1.00 0.00 TIP3 H +ATOM 29889 OH2 TIP3 1875 -3.225 0.356 37.128 1.00 0.00 TIP3 O +ATOM 29890 H1 TIP3 1875 -4.140 0.690 37.089 1.00 0.00 TIP3 H +ATOM 29891 H2 TIP3 1875 -3.231 -0.170 36.318 1.00 0.00 TIP3 H +ATOM 29892 OH2 TIP3 1876 -20.938 -1.039 33.232 1.00 0.00 TIP3 O +ATOM 29893 H1 TIP3 1876 -21.603 -1.280 33.906 1.00 0.00 TIP3 H +ATOM 29894 H2 TIP3 1876 -21.442 -0.421 32.670 1.00 0.00 TIP3 H +ATOM 29895 OH2 TIP3 1877 -18.682 12.172 37.370 1.00 0.00 TIP3 O +ATOM 29896 H1 TIP3 1877 -19.522 12.372 36.938 1.00 0.00 TIP3 H +ATOM 29897 H2 TIP3 1877 -18.950 12.051 38.285 1.00 0.00 TIP3 H +ATOM 29898 OH2 TIP3 1878 -15.813 13.181 33.702 1.00 0.00 TIP3 O +ATOM 29899 H1 TIP3 1878 -16.089 14.064 33.410 1.00 0.00 TIP3 H +ATOM 29900 H2 TIP3 1878 -14.887 13.222 33.379 1.00 0.00 TIP3 H +ATOM 29901 OH2 TIP3 1879 -11.493 14.580 36.536 1.00 0.00 TIP3 O +ATOM 29902 H1 TIP3 1879 -11.402 14.233 37.452 1.00 0.00 TIP3 H +ATOM 29903 H2 TIP3 1879 -10.579 14.889 36.344 1.00 0.00 TIP3 H +ATOM 29904 OH2 TIP3 1880 -9.208 15.858 35.877 1.00 0.00 TIP3 O +ATOM 29905 H1 TIP3 1880 -8.462 15.297 35.634 1.00 0.00 TIP3 H +ATOM 29906 H2 TIP3 1880 -8.849 16.311 36.669 1.00 0.00 TIP3 H +ATOM 29907 OH2 TIP3 1881 -4.150 -1.527 34.991 1.00 0.00 TIP3 O +ATOM 29908 H1 TIP3 1881 -4.992 -1.190 34.627 1.00 0.00 TIP3 H +ATOM 29909 H2 TIP3 1881 -4.075 -2.357 34.480 1.00 0.00 TIP3 H +ATOM 29910 OH2 TIP3 1882 -18.388 16.420 33.657 1.00 0.00 TIP3 O +ATOM 29911 H1 TIP3 1882 -19.121 16.884 33.223 1.00 0.00 TIP3 H +ATOM 29912 H2 TIP3 1882 -18.685 16.144 34.527 1.00 0.00 TIP3 H +ATOM 29913 OH2 TIP3 1883 -15.940 15.993 32.764 1.00 0.00 TIP3 O +ATOM 29914 H1 TIP3 1883 -16.848 16.146 33.096 1.00 0.00 TIP3 H +ATOM 29915 H2 TIP3 1883 -15.934 16.596 31.999 1.00 0.00 TIP3 H +ATOM 29916 OH2 TIP3 1884 -11.209 15.874 31.870 1.00 0.00 TIP3 O +ATOM 29917 H1 TIP3 1884 -11.725 16.434 31.291 1.00 0.00 TIP3 H +ATOM 29918 H2 TIP3 1884 -11.088 16.473 32.641 1.00 0.00 TIP3 H +ATOM 29919 OH2 TIP3 1885 -8.957 14.657 32.972 1.00 0.00 TIP3 O +ATOM 29920 H1 TIP3 1885 -9.768 14.975 32.539 1.00 0.00 TIP3 H +ATOM 29921 H2 TIP3 1885 -8.410 15.463 32.928 1.00 0.00 TIP3 H +ATOM 29922 OH2 TIP3 1886 -6.384 16.236 33.166 1.00 0.00 TIP3 O +ATOM 29923 H1 TIP3 1886 -6.377 17.191 32.925 1.00 0.00 TIP3 H +ATOM 29924 H2 TIP3 1886 -6.148 15.846 32.304 1.00 0.00 TIP3 H +ATOM 29925 OH2 TIP3 1887 -18.932 15.025 30.623 1.00 0.00 TIP3 O +ATOM 29926 H1 TIP3 1887 -18.975 14.525 31.459 1.00 0.00 TIP3 H +ATOM 29927 H2 TIP3 1887 -18.120 14.651 30.206 1.00 0.00 TIP3 H +ATOM 29928 OH2 TIP3 1888 -16.855 13.801 29.373 1.00 0.00 TIP3 O +ATOM 29929 H1 TIP3 1888 -17.011 12.844 29.468 1.00 0.00 TIP3 H +ATOM 29930 H2 TIP3 1888 -15.956 13.868 29.705 1.00 0.00 TIP3 H +ATOM 29931 OH2 TIP3 1889 -10.797 -0.088 29.229 1.00 0.00 TIP3 O +ATOM 29932 H1 TIP3 1889 -11.467 -0.721 29.544 1.00 0.00 TIP3 H +ATOM 29933 H2 TIP3 1889 -10.199 -0.648 28.729 1.00 0.00 TIP3 H +ATOM 29934 OH2 TIP3 1890 -5.645 -2.122 29.341 1.00 0.00 TIP3 O +ATOM 29935 H1 TIP3 1890 -5.055 -1.501 28.854 1.00 0.00 TIP3 H +ATOM 29936 H2 TIP3 1890 -6.533 -1.774 29.096 1.00 0.00 TIP3 H +ATOM 29937 OH2 TIP3 1891 -4.020 -0.785 27.591 1.00 0.00 TIP3 O +ATOM 29938 H1 TIP3 1891 -3.337 -1.370 27.208 1.00 0.00 TIP3 H +ATOM 29939 H2 TIP3 1891 -3.504 0.023 27.781 1.00 0.00 TIP3 H +ATOM 29940 OH2 TIP3 1892 -18.455 -1.484 27.161 1.00 0.00 TIP3 O +ATOM 29941 H1 TIP3 1892 -19.233 -1.670 26.605 1.00 0.00 TIP3 H +ATOM 29942 H2 TIP3 1892 -17.978 -2.321 27.087 1.00 0.00 TIP3 H +ATOM 29943 OH2 TIP3 1893 -13.920 -1.466 26.862 1.00 0.00 TIP3 O +ATOM 29944 H1 TIP3 1893 -13.030 -1.109 26.865 1.00 0.00 TIP3 H +ATOM 29945 H2 TIP3 1893 -13.990 -1.825 27.756 1.00 0.00 TIP3 H +ATOM 29946 OH2 TIP3 1894 -8.204 -1.598 28.552 1.00 0.00 TIP3 O +ATOM 29947 H1 TIP3 1894 -8.292 -1.461 27.597 1.00 0.00 TIP3 H +ATOM 29948 H2 TIP3 1894 -8.608 -2.498 28.659 1.00 0.00 TIP3 H +ATOM 29949 OH2 TIP3 1895 -19.767 14.193 23.787 1.00 0.00 TIP3 O +ATOM 29950 H1 TIP3 1895 -20.493 14.278 23.156 1.00 0.00 TIP3 H +ATOM 29951 H2 TIP3 1895 -19.637 15.122 24.019 1.00 0.00 TIP3 H +ATOM 29952 OH2 TIP3 1896 -18.545 -0.951 36.566 1.00 0.00 TIP3 O +ATOM 29953 H1 TIP3 1896 -18.972 -1.753 36.928 1.00 0.00 TIP3 H +ATOM 29954 H2 TIP3 1896 -17.653 -1.008 36.985 1.00 0.00 TIP3 H +ATOM 29955 OH2 TIP3 1897 -16.562 -1.536 38.262 1.00 0.00 TIP3 O +ATOM 29956 H1 TIP3 1897 -15.675 -1.873 38.021 1.00 0.00 TIP3 H +ATOM 29957 H2 TIP3 1897 -16.930 -2.358 38.643 1.00 0.00 TIP3 H +ATOM 29958 OH2 TIP3 1898 -18.013 15.070 20.836 1.00 0.00 TIP3 O +ATOM 29959 H1 TIP3 1898 -18.227 15.487 21.688 1.00 0.00 TIP3 H +ATOM 29960 H2 TIP3 1898 -17.126 14.709 20.976 1.00 0.00 TIP3 H +ATOM 29961 OH2 TIP3 1899 -8.131 -2.038 38.225 1.00 0.00 TIP3 O +ATOM 29962 H1 TIP3 1899 -8.036 -2.139 39.178 1.00 0.00 TIP3 H +ATOM 29963 H2 TIP3 1899 -7.198 -2.042 37.892 1.00 0.00 TIP3 H +ATOM 29964 OH2 TIP3 1900 -5.323 13.827 37.177 1.00 0.00 TIP3 O +ATOM 29965 H1 TIP3 1900 -5.861 13.741 36.369 1.00 0.00 TIP3 H +ATOM 29966 H2 TIP3 1900 -5.138 14.787 37.185 1.00 0.00 TIP3 H +ATOM 29967 OH2 TIP3 1901 8.352 6.888 30.383 1.00 0.00 TIP3 O +ATOM 29968 H1 TIP3 1901 8.385 6.314 31.166 1.00 0.00 TIP3 H +ATOM 29969 H2 TIP3 1901 7.930 6.334 29.712 1.00 0.00 TIP3 H +ATOM 29970 OH2 TIP3 1902 0.683 6.627 32.057 1.00 0.00 TIP3 O +ATOM 29971 H1 TIP3 1902 0.771 5.861 32.657 1.00 0.00 TIP3 H +ATOM 29972 H2 TIP3 1902 1.528 7.065 32.205 1.00 0.00 TIP3 H +ATOM 29973 OH2 TIP3 1903 1.737 11.099 30.144 1.00 0.00 TIP3 O +ATOM 29974 H1 TIP3 1903 1.444 10.193 29.912 1.00 0.00 TIP3 H +ATOM 29975 H2 TIP3 1903 2.693 10.923 30.299 1.00 0.00 TIP3 H +ATOM 29976 OH2 TIP3 1904 -0.936 6.826 28.219 1.00 0.00 TIP3 O +ATOM 29977 H1 TIP3 1904 -0.691 5.946 28.571 1.00 0.00 TIP3 H +ATOM 29978 H2 TIP3 1904 -0.332 6.946 27.472 1.00 0.00 TIP3 H +ATOM 29979 OH2 TIP3 1905 9.229 14.983 28.984 1.00 0.00 TIP3 O +ATOM 29980 H1 TIP3 1905 9.824 14.286 28.676 1.00 0.00 TIP3 H +ATOM 29981 H2 TIP3 1905 8.925 14.653 29.833 1.00 0.00 TIP3 H +ATOM 29982 OH2 TIP3 1906 6.717 9.247 30.960 1.00 0.00 TIP3 O +ATOM 29983 H1 TIP3 1906 7.094 8.691 30.265 1.00 0.00 TIP3 H +ATOM 29984 H2 TIP3 1906 7.541 9.474 31.437 1.00 0.00 TIP3 H +ATOM 29985 OH2 TIP3 1907 15.329 0.967 31.663 1.00 0.00 TIP3 O +ATOM 29986 H1 TIP3 1907 15.532 1.548 32.429 1.00 0.00 TIP3 H +ATOM 29987 H2 TIP3 1907 15.900 1.361 30.988 1.00 0.00 TIP3 H +ATOM 29988 OH2 TIP3 1908 9.820 3.739 31.251 1.00 0.00 TIP3 O +ATOM 29989 H1 TIP3 1908 10.130 2.815 31.255 1.00 0.00 TIP3 H +ATOM 29990 H2 TIP3 1908 9.862 3.926 30.292 1.00 0.00 TIP3 H +ATOM 29991 OH2 TIP3 1909 3.090 1.809 28.500 1.00 0.00 TIP3 O +ATOM 29992 H1 TIP3 1909 3.179 2.661 28.013 1.00 0.00 TIP3 H +ATOM 29993 H2 TIP3 1909 2.669 1.274 27.787 1.00 0.00 TIP3 H +ATOM 29994 OH2 TIP3 1910 -0.358 4.313 29.131 1.00 0.00 TIP3 O +ATOM 29995 H1 TIP3 1910 0.247 3.784 29.681 1.00 0.00 TIP3 H +ATOM 29996 H2 TIP3 1910 -0.209 3.889 28.274 1.00 0.00 TIP3 H +ATOM 29997 OH2 TIP3 1911 4.817 5.793 28.585 1.00 0.00 TIP3 O +ATOM 29998 H1 TIP3 1911 5.540 5.225 28.906 1.00 0.00 TIP3 H +ATOM 29999 H2 TIP3 1911 4.330 5.172 28.002 1.00 0.00 TIP3 H +ATOM 30000 OH2 TIP3 1912 15.756 2.351 33.939 1.00 0.00 TIP3 O +ATOM 30001 H1 TIP3 1912 15.187 3.142 33.792 1.00 0.00 TIP3 H +ATOM 30002 H2 TIP3 1912 15.796 2.330 34.905 1.00 0.00 TIP3 H +ATOM 30003 OH2 TIP3 1913 2.003 0.799 32.450 1.00 0.00 TIP3 O +ATOM 30004 H1 TIP3 1913 1.618 1.372 31.751 1.00 0.00 TIP3 H +ATOM 30005 H2 TIP3 1913 1.357 0.978 33.176 1.00 0.00 TIP3 H +ATOM 30006 OH2 TIP3 1914 4.457 8.395 32.759 1.00 0.00 TIP3 O +ATOM 30007 H1 TIP3 1914 3.804 9.093 32.947 1.00 0.00 TIP3 H +ATOM 30008 H2 TIP3 1914 5.189 8.925 32.382 1.00 0.00 TIP3 H +ATOM 30009 OH2 TIP3 1915 12.543 1.329 28.832 1.00 0.00 TIP3 O +ATOM 30010 H1 TIP3 1915 12.412 0.545 29.370 1.00 0.00 TIP3 H +ATOM 30011 H2 TIP3 1915 13.265 1.768 29.304 1.00 0.00 TIP3 H +ATOM 30012 OH2 TIP3 1916 1.506 2.686 30.504 1.00 0.00 TIP3 O +ATOM 30013 H1 TIP3 1916 2.131 3.370 30.831 1.00 0.00 TIP3 H +ATOM 30014 H2 TIP3 1916 2.022 2.241 29.792 1.00 0.00 TIP3 H +ATOM 30015 OH2 TIP3 1917 3.072 10.402 33.661 1.00 0.00 TIP3 O +ATOM 30016 H1 TIP3 1917 3.015 11.362 33.428 1.00 0.00 TIP3 H +ATOM 30017 H2 TIP3 1917 2.243 10.261 34.193 1.00 0.00 TIP3 H +ATOM 30018 OH2 TIP3 1918 12.926 -0.011 32.526 1.00 0.00 TIP3 O +ATOM 30019 H1 TIP3 1918 12.196 0.612 32.409 1.00 0.00 TIP3 H +ATOM 30020 H2 TIP3 1918 13.627 0.380 31.962 1.00 0.00 TIP3 H +ATOM 30021 OH2 TIP3 1919 5.665 -1.533 30.274 1.00 0.00 TIP3 O +ATOM 30022 H1 TIP3 1919 5.879 -2.438 29.926 1.00 0.00 TIP3 H +ATOM 30023 H2 TIP3 1919 4.685 -1.599 30.310 1.00 0.00 TIP3 H +ATOM 30024 OH2 TIP3 1920 13.676 9.990 34.387 1.00 0.00 TIP3 O +ATOM 30025 H1 TIP3 1920 13.929 9.329 33.730 1.00 0.00 TIP3 H +ATOM 30026 H2 TIP3 1920 14.025 10.838 34.083 1.00 0.00 TIP3 H +ATOM 30027 OH2 TIP3 1921 15.611 6.339 32.791 1.00 0.00 TIP3 O +ATOM 30028 H1 TIP3 1921 14.902 7.024 32.773 1.00 0.00 TIP3 H +ATOM 30029 H2 TIP3 1921 16.084 6.575 31.967 1.00 0.00 TIP3 H +ATOM 30030 OH2 TIP3 1922 11.550 5.256 34.538 1.00 0.00 TIP3 O +ATOM 30031 H1 TIP3 1922 11.563 6.093 35.041 1.00 0.00 TIP3 H +ATOM 30032 H2 TIP3 1922 10.952 5.553 33.820 1.00 0.00 TIP3 H +ATOM 30033 OH2 TIP3 1923 3.145 7.693 27.300 1.00 0.00 TIP3 O +ATOM 30034 H1 TIP3 1923 3.005 7.367 26.406 1.00 0.00 TIP3 H +ATOM 30035 H2 TIP3 1923 3.845 7.102 27.663 1.00 0.00 TIP3 H +ATOM 30036 OH2 TIP3 1924 4.498 11.069 30.075 1.00 0.00 TIP3 O +ATOM 30037 H1 TIP3 1924 4.578 10.692 29.183 1.00 0.00 TIP3 H +ATOM 30038 H2 TIP3 1924 5.362 10.792 30.441 1.00 0.00 TIP3 H +ATOM 30039 OH2 TIP3 1925 3.563 6.485 31.034 1.00 0.00 TIP3 O +ATOM 30040 H1 TIP3 1925 4.103 6.567 30.220 1.00 0.00 TIP3 H +ATOM 30041 H2 TIP3 1925 4.003 7.150 31.609 1.00 0.00 TIP3 H +ATOM 30042 OH2 TIP3 1926 9.991 12.160 31.671 1.00 0.00 TIP3 O +ATOM 30043 H1 TIP3 1926 9.724 12.714 32.399 1.00 0.00 TIP3 H +ATOM 30044 H2 TIP3 1926 9.819 11.250 32.004 1.00 0.00 TIP3 H +ATOM 30045 OH2 TIP3 1927 4.615 11.091 35.696 1.00 0.00 TIP3 O +ATOM 30046 H1 TIP3 1927 4.110 11.794 36.187 1.00 0.00 TIP3 H +ATOM 30047 H2 TIP3 1927 4.032 10.977 34.916 1.00 0.00 TIP3 H +ATOM 30048 OH2 TIP3 1928 1.511 7.255 34.734 1.00 0.00 TIP3 O +ATOM 30049 H1 TIP3 1928 1.430 7.773 35.552 1.00 0.00 TIP3 H +ATOM 30050 H2 TIP3 1928 0.549 7.116 34.652 1.00 0.00 TIP3 H +ATOM 30051 OH2 TIP3 1929 2.794 12.884 36.368 1.00 0.00 TIP3 O +ATOM 30052 H1 TIP3 1929 2.620 12.950 35.413 1.00 0.00 TIP3 H +ATOM 30053 H2 TIP3 1929 1.879 12.872 36.725 1.00 0.00 TIP3 H +ATOM 30054 OH2 TIP3 1930 -1.604 9.164 33.754 1.00 0.00 TIP3 O +ATOM 30055 H1 TIP3 1930 -2.213 9.101 33.000 1.00 0.00 TIP3 H +ATOM 30056 H2 TIP3 1930 -1.638 8.246 34.079 1.00 0.00 TIP3 H +ATOM 30057 OH2 TIP3 1931 -1.884 11.883 30.727 1.00 0.00 TIP3 O +ATOM 30058 H1 TIP3 1931 -0.948 11.971 30.514 1.00 0.00 TIP3 H +ATOM 30059 H2 TIP3 1931 -2.095 12.737 31.127 1.00 0.00 TIP3 H +ATOM 30060 OH2 TIP3 1932 16.285 12.594 36.432 1.00 0.00 TIP3 O +ATOM 30061 H1 TIP3 1932 16.080 11.667 36.210 1.00 0.00 TIP3 H +ATOM 30062 H2 TIP3 1932 15.345 12.858 36.637 1.00 0.00 TIP3 H +ATOM 30063 OH2 TIP3 1933 7.206 12.244 35.145 1.00 0.00 TIP3 O +ATOM 30064 H1 TIP3 1933 7.319 12.974 35.790 1.00 0.00 TIP3 H +ATOM 30065 H2 TIP3 1933 6.355 11.826 35.404 1.00 0.00 TIP3 H +ATOM 30066 OH2 TIP3 1934 7.166 15.790 24.997 1.00 0.00 TIP3 O +ATOM 30067 H1 TIP3 1934 7.562 15.769 24.106 1.00 0.00 TIP3 H +ATOM 30068 H2 TIP3 1934 7.655 16.615 25.242 1.00 0.00 TIP3 H +ATOM 30069 OH2 TIP3 1935 1.329 14.810 26.817 1.00 0.00 TIP3 O +ATOM 30070 H1 TIP3 1935 1.439 14.418 27.714 1.00 0.00 TIP3 H +ATOM 30071 H2 TIP3 1935 0.468 14.447 26.562 1.00 0.00 TIP3 H +ATOM 30072 OH2 TIP3 1936 13.439 4.097 36.763 1.00 0.00 TIP3 O +ATOM 30073 H1 TIP3 1936 12.948 4.575 36.070 1.00 0.00 TIP3 H +ATOM 30074 H2 TIP3 1936 13.387 3.178 36.460 1.00 0.00 TIP3 H +ATOM 30075 OH2 TIP3 1937 0.798 10.055 34.818 1.00 0.00 TIP3 O +ATOM 30076 H1 TIP3 1937 0.804 10.207 35.779 1.00 0.00 TIP3 H +ATOM 30077 H2 TIP3 1937 -0.166 10.253 34.658 1.00 0.00 TIP3 H +ATOM 30078 OH2 TIP3 1938 3.160 -0.907 30.727 1.00 0.00 TIP3 O +ATOM 30079 H1 TIP3 1938 2.301 -1.173 30.339 1.00 0.00 TIP3 H +ATOM 30080 H2 TIP3 1938 2.880 -0.257 31.393 1.00 0.00 TIP3 H +ATOM 30081 OH2 TIP3 1939 7.916 -1.285 34.087 1.00 0.00 TIP3 O +ATOM 30082 H1 TIP3 1939 8.310 -1.786 34.833 1.00 0.00 TIP3 H +ATOM 30083 H2 TIP3 1939 6.956 -1.494 34.201 1.00 0.00 TIP3 H +ATOM 30084 OH2 TIP3 1940 11.167 2.536 34.948 1.00 0.00 TIP3 O +ATOM 30085 H1 TIP3 1940 10.608 2.305 35.730 1.00 0.00 TIP3 H +ATOM 30086 H2 TIP3 1940 11.005 3.479 34.768 1.00 0.00 TIP3 H +ATOM 30087 OH2 TIP3 1941 3.382 3.933 31.971 1.00 0.00 TIP3 O +ATOM 30088 H1 TIP3 1941 2.653 3.985 32.627 1.00 0.00 TIP3 H +ATOM 30089 H2 TIP3 1941 3.352 4.850 31.599 1.00 0.00 TIP3 H +ATOM 30090 OH2 TIP3 1942 3.331 3.979 26.911 1.00 0.00 TIP3 O +ATOM 30091 H1 TIP3 1942 2.390 3.912 26.661 1.00 0.00 TIP3 H +ATOM 30092 H2 TIP3 1942 3.777 3.891 26.049 1.00 0.00 TIP3 H +ATOM 30093 OH2 TIP3 1943 7.836 4.847 37.045 1.00 0.00 TIP3 O +ATOM 30094 H1 TIP3 1943 7.379 4.014 37.322 1.00 0.00 TIP3 H +ATOM 30095 H2 TIP3 1943 8.699 4.745 37.495 1.00 0.00 TIP3 H +ATOM 30096 OH2 TIP3 1944 9.793 4.070 28.471 1.00 0.00 TIP3 O +ATOM 30097 H1 TIP3 1944 9.660 4.667 27.720 1.00 0.00 TIP3 H +ATOM 30098 H2 TIP3 1944 9.942 3.224 28.041 1.00 0.00 TIP3 H +ATOM 30099 OH2 TIP3 1945 1.022 4.146 33.613 1.00 0.00 TIP3 O +ATOM 30100 H1 TIP3 1945 1.097 4.604 34.460 1.00 0.00 TIP3 H +ATOM 30101 H2 TIP3 1945 0.542 3.340 33.871 1.00 0.00 TIP3 H +ATOM 30102 OH2 TIP3 1946 -2.315 1.340 27.667 1.00 0.00 TIP3 O +ATOM 30103 H1 TIP3 1946 -1.689 1.232 28.419 1.00 0.00 TIP3 H +ATOM 30104 H2 TIP3 1946 -1.872 0.927 26.918 1.00 0.00 TIP3 H +ATOM 30105 OH2 TIP3 1947 9.056 5.648 32.973 1.00 0.00 TIP3 O +ATOM 30106 H1 TIP3 1947 9.470 4.958 32.407 1.00 0.00 TIP3 H +ATOM 30107 H2 TIP3 1947 8.581 5.133 33.643 1.00 0.00 TIP3 H +ATOM 30108 OH2 TIP3 1948 5.815 1.673 27.893 1.00 0.00 TIP3 O +ATOM 30109 H1 TIP3 1948 4.887 1.653 28.174 1.00 0.00 TIP3 H +ATOM 30110 H2 TIP3 1948 6.401 1.429 28.621 1.00 0.00 TIP3 H +ATOM 30111 OH2 TIP3 1949 0.614 3.241 26.691 1.00 0.00 TIP3 O +ATOM 30112 H1 TIP3 1949 -0.268 3.233 26.299 1.00 0.00 TIP3 H +ATOM 30113 H2 TIP3 1949 1.009 2.420 26.329 1.00 0.00 TIP3 H +ATOM 30114 OH2 TIP3 1950 10.272 0.947 31.076 1.00 0.00 TIP3 O +ATOM 30115 H1 TIP3 1950 9.621 0.925 31.809 1.00 0.00 TIP3 H +ATOM 30116 H2 TIP3 1950 9.787 0.577 30.327 1.00 0.00 TIP3 H +ATOM 30117 OH2 TIP3 1951 13.536 16.534 37.469 1.00 0.00 TIP3 O +ATOM 30118 H1 TIP3 1951 13.730 16.871 36.571 1.00 0.00 TIP3 H +ATOM 30119 H2 TIP3 1951 14.262 16.929 37.965 1.00 0.00 TIP3 H +ATOM 30120 OH2 TIP3 1952 1.248 8.935 37.108 1.00 0.00 TIP3 O +ATOM 30121 H1 TIP3 1952 1.865 9.239 37.790 1.00 0.00 TIP3 H +ATOM 30122 H2 TIP3 1952 0.400 9.007 37.597 1.00 0.00 TIP3 H +ATOM 30123 OH2 TIP3 1953 7.072 4.310 29.690 1.00 0.00 TIP3 O +ATOM 30124 H1 TIP3 1953 7.822 3.895 29.241 1.00 0.00 TIP3 H +ATOM 30125 H2 TIP3 1953 7.058 3.885 30.555 1.00 0.00 TIP3 H +ATOM 30126 OH2 TIP3 1954 2.254 0.626 26.224 1.00 0.00 TIP3 O +ATOM 30127 H1 TIP3 1954 1.807 -0.246 26.196 1.00 0.00 TIP3 H +ATOM 30128 H2 TIP3 1954 2.958 0.490 25.577 1.00 0.00 TIP3 H +ATOM 30129 OH2 TIP3 1955 5.795 2.737 32.250 1.00 0.00 TIP3 O +ATOM 30130 H1 TIP3 1955 5.031 3.355 32.327 1.00 0.00 TIP3 H +ATOM 30131 H2 TIP3 1955 6.420 3.122 32.909 1.00 0.00 TIP3 H +ATOM 30132 OH2 TIP3 1956 13.678 8.066 32.520 1.00 0.00 TIP3 O +ATOM 30133 H1 TIP3 1956 14.142 8.691 31.932 1.00 0.00 TIP3 H +ATOM 30134 H2 TIP3 1956 12.740 8.161 32.249 1.00 0.00 TIP3 H +ATOM 30135 OH2 TIP3 1957 7.649 9.237 35.081 1.00 0.00 TIP3 O +ATOM 30136 H1 TIP3 1957 7.719 8.807 35.943 1.00 0.00 TIP3 H +ATOM 30137 H2 TIP3 1957 7.718 10.178 35.275 1.00 0.00 TIP3 H +ATOM 30138 OH2 TIP3 1958 1.575 8.395 29.759 1.00 0.00 TIP3 O +ATOM 30139 H1 TIP3 1958 2.134 8.247 28.965 1.00 0.00 TIP3 H +ATOM 30140 H2 TIP3 1958 1.551 7.497 30.133 1.00 0.00 TIP3 H +ATOM 30141 OH2 TIP3 1959 -1.467 6.716 34.891 1.00 0.00 TIP3 O +ATOM 30142 H1 TIP3 1959 -1.387 6.301 35.772 1.00 0.00 TIP3 H +ATOM 30143 H2 TIP3 1959 -2.142 6.158 34.471 1.00 0.00 TIP3 H +ATOM 30144 OH2 TIP3 1960 5.507 6.449 36.942 1.00 0.00 TIP3 O +ATOM 30145 H1 TIP3 1960 5.167 5.872 36.236 1.00 0.00 TIP3 H +ATOM 30146 H2 TIP3 1960 6.359 5.985 37.112 1.00 0.00 TIP3 H +ATOM 30147 OH2 TIP3 1961 10.225 11.757 35.030 1.00 0.00 TIP3 O +ATOM 30148 H1 TIP3 1961 9.280 11.782 34.868 1.00 0.00 TIP3 H +ATOM 30149 H2 TIP3 1961 10.239 11.919 35.995 1.00 0.00 TIP3 H +ATOM 30150 OH2 TIP3 1962 15.913 9.758 36.262 1.00 0.00 TIP3 O +ATOM 30151 H1 TIP3 1962 14.954 9.894 36.023 1.00 0.00 TIP3 H +ATOM 30152 H2 TIP3 1962 16.325 9.619 35.377 1.00 0.00 TIP3 H +ATOM 30153 OH2 TIP3 1963 11.356 7.345 31.125 1.00 0.00 TIP3 O +ATOM 30154 H1 TIP3 1963 10.425 7.270 30.862 1.00 0.00 TIP3 H +ATOM 30155 H2 TIP3 1963 11.759 6.688 30.510 1.00 0.00 TIP3 H +ATOM 30156 OH2 TIP3 1964 3.817 11.780 27.029 1.00 0.00 TIP3 O +ATOM 30157 H1 TIP3 1964 4.357 12.561 26.836 1.00 0.00 TIP3 H +ATOM 30158 H2 TIP3 1964 2.967 12.094 26.712 1.00 0.00 TIP3 H +ATOM 30159 OH2 TIP3 1965 5.247 9.520 26.559 1.00 0.00 TIP3 O +ATOM 30160 H1 TIP3 1965 4.938 10.432 26.706 1.00 0.00 TIP3 H +ATOM 30161 H2 TIP3 1965 4.558 8.995 26.996 1.00 0.00 TIP3 H +ATOM 30162 OH2 TIP3 1966 5.665 13.614 33.040 1.00 0.00 TIP3 O +ATOM 30163 H1 TIP3 1966 6.134 14.252 32.475 1.00 0.00 TIP3 H +ATOM 30164 H2 TIP3 1966 6.377 13.146 33.514 1.00 0.00 TIP3 H +ATOM 30165 OH2 TIP3 1967 3.929 14.453 26.091 1.00 0.00 TIP3 O +ATOM 30166 H1 TIP3 1967 3.022 14.632 26.417 1.00 0.00 TIP3 H +ATOM 30167 H2 TIP3 1967 4.414 15.243 26.402 1.00 0.00 TIP3 H +ATOM 30168 OH2 TIP3 1968 9.180 9.616 32.517 1.00 0.00 TIP3 O +ATOM 30169 H1 TIP3 1968 8.933 9.491 33.454 1.00 0.00 TIP3 H +ATOM 30170 H2 TIP3 1968 9.914 8.988 32.429 1.00 0.00 TIP3 H +ATOM 30171 OH2 TIP3 1969 12.075 14.230 35.066 1.00 0.00 TIP3 O +ATOM 30172 H1 TIP3 1969 11.392 13.700 34.620 1.00 0.00 TIP3 H +ATOM 30173 H2 TIP3 1969 12.287 14.900 34.388 1.00 0.00 TIP3 H +ATOM 30174 OH2 TIP3 1970 16.027 15.180 21.942 1.00 0.00 TIP3 O +ATOM 30175 H1 TIP3 1970 16.801 15.736 21.823 1.00 0.00 TIP3 H +ATOM 30176 H2 TIP3 1970 15.347 15.796 22.206 1.00 0.00 TIP3 H +ATOM 30177 OH2 TIP3 1971 0.134 1.425 34.384 1.00 0.00 TIP3 O +ATOM 30178 H1 TIP3 1971 -0.731 1.867 34.466 1.00 0.00 TIP3 H +ATOM 30179 H2 TIP3 1971 0.039 0.646 34.951 1.00 0.00 TIP3 H +ATOM 30180 OH2 TIP3 1972 0.038 13.362 32.657 1.00 0.00 TIP3 O +ATOM 30181 H1 TIP3 1972 -0.133 12.452 32.921 1.00 0.00 TIP3 H +ATOM 30182 H2 TIP3 1972 -0.075 13.660 33.582 1.00 0.00 TIP3 H +ATOM 30183 OH2 TIP3 1973 8.854 1.229 33.450 1.00 0.00 TIP3 O +ATOM 30184 H1 TIP3 1973 9.594 1.349 34.065 1.00 0.00 TIP3 H +ATOM 30185 H2 TIP3 1973 8.498 0.363 33.735 1.00 0.00 TIP3 H +ATOM 30186 OH2 TIP3 1974 7.432 3.576 34.495 1.00 0.00 TIP3 O +ATOM 30187 H1 TIP3 1974 7.491 4.140 35.294 1.00 0.00 TIP3 H +ATOM 30188 H2 TIP3 1974 8.108 2.906 34.633 1.00 0.00 TIP3 H +ATOM 30189 OH2 TIP3 1975 13.534 1.455 35.380 1.00 0.00 TIP3 O +ATOM 30190 H1 TIP3 1975 12.623 1.803 35.233 1.00 0.00 TIP3 H +ATOM 30191 H2 TIP3 1975 13.867 1.430 34.465 1.00 0.00 TIP3 H +ATOM 30192 OH2 TIP3 1976 12.095 5.267 29.582 1.00 0.00 TIP3 O +ATOM 30193 H1 TIP3 1976 11.438 4.799 29.042 1.00 0.00 TIP3 H +ATOM 30194 H2 TIP3 1976 12.720 4.561 29.859 1.00 0.00 TIP3 H +ATOM 30195 OH2 TIP3 1977 0.693 -1.351 29.842 1.00 0.00 TIP3 O +ATOM 30196 H1 TIP3 1977 0.552 -1.314 28.865 1.00 0.00 TIP3 H +ATOM 30197 H2 TIP3 1977 0.328 -2.227 30.067 1.00 0.00 TIP3 H +ATOM 30198 OH2 TIP3 1978 -1.124 15.221 37.254 1.00 0.00 TIP3 O +ATOM 30199 H1 TIP3 1978 -0.538 15.010 38.004 1.00 0.00 TIP3 H +ATOM 30200 H2 TIP3 1978 -1.517 14.340 37.075 1.00 0.00 TIP3 H +ATOM 30201 OH2 TIP3 1979 3.604 14.197 38.838 1.00 0.00 TIP3 O +ATOM 30202 H1 TIP3 1979 4.315 13.672 39.236 1.00 0.00 TIP3 H +ATOM 30203 H2 TIP3 1979 3.526 13.806 37.951 1.00 0.00 TIP3 H +ATOM 30204 OH2 TIP3 1980 10.017 12.571 37.669 1.00 0.00 TIP3 O +ATOM 30205 H1 TIP3 1980 9.798 11.643 37.904 1.00 0.00 TIP3 H +ATOM 30206 H2 TIP3 1980 10.856 12.645 38.170 1.00 0.00 TIP3 H +ATOM 30207 OH2 TIP3 1981 -1.260 8.933 38.364 1.00 0.00 TIP3 O +ATOM 30208 H1 TIP3 1981 -1.033 8.065 37.971 1.00 0.00 TIP3 H +ATOM 30209 H2 TIP3 1981 -1.893 9.253 37.683 1.00 0.00 TIP3 H +ATOM 30210 OH2 TIP3 1982 5.753 8.937 37.898 1.00 0.00 TIP3 O +ATOM 30211 H1 TIP3 1982 5.807 9.350 37.030 1.00 0.00 TIP3 H +ATOM 30212 H2 TIP3 1982 5.721 7.958 37.733 1.00 0.00 TIP3 H +ATOM 30213 OH2 TIP3 1983 11.147 8.797 34.953 1.00 0.00 TIP3 O +ATOM 30214 H1 TIP3 1983 11.986 9.309 35.108 1.00 0.00 TIP3 H +ATOM 30215 H2 TIP3 1983 10.545 9.533 35.098 1.00 0.00 TIP3 H +ATOM 30216 OH2 TIP3 1984 -0.308 6.210 37.617 1.00 0.00 TIP3 O +ATOM 30217 H1 TIP3 1984 0.200 5.388 37.610 1.00 0.00 TIP3 H +ATOM 30218 H2 TIP3 1984 -0.455 6.231 38.594 1.00 0.00 TIP3 H +ATOM 30219 OH2 TIP3 1985 3.704 5.174 35.020 1.00 0.00 TIP3 O +ATOM 30220 H1 TIP3 1985 3.021 5.806 35.274 1.00 0.00 TIP3 H +ATOM 30221 H2 TIP3 1985 4.041 5.555 34.193 1.00 0.00 TIP3 H +ATOM 30222 OH2 TIP3 1986 8.713 7.728 38.403 1.00 0.00 TIP3 O +ATOM 30223 H1 TIP3 1986 9.668 7.697 38.260 1.00 0.00 TIP3 H +ATOM 30224 H2 TIP3 1986 8.567 6.953 38.970 1.00 0.00 TIP3 H +ATOM 30225 OH2 TIP3 1987 4.078 2.525 36.043 1.00 0.00 TIP3 O +ATOM 30226 H1 TIP3 1987 4.195 1.812 35.400 1.00 0.00 TIP3 H +ATOM 30227 H2 TIP3 1987 3.973 3.337 35.515 1.00 0.00 TIP3 H +ATOM 30228 OH2 TIP3 1988 4.457 0.848 33.587 1.00 0.00 TIP3 O +ATOM 30229 H1 TIP3 1988 4.966 1.477 33.036 1.00 0.00 TIP3 H +ATOM 30230 H2 TIP3 1988 3.518 0.889 33.291 1.00 0.00 TIP3 H +ATOM 30231 OH2 TIP3 1989 5.997 6.481 33.891 1.00 0.00 TIP3 O +ATOM 30232 H1 TIP3 1989 6.740 6.250 33.320 1.00 0.00 TIP3 H +ATOM 30233 H2 TIP3 1989 5.638 7.271 33.468 1.00 0.00 TIP3 H +ATOM 30234 OH2 TIP3 1990 10.372 4.150 38.752 1.00 0.00 TIP3 O +ATOM 30235 H1 TIP3 1990 10.643 3.218 38.716 1.00 0.00 TIP3 H +ATOM 30236 H2 TIP3 1990 11.224 4.605 38.838 1.00 0.00 TIP3 H +ATOM 30237 OH2 TIP3 1991 11.713 6.935 37.014 1.00 0.00 TIP3 O +ATOM 30238 H1 TIP3 1991 11.479 7.711 36.461 1.00 0.00 TIP3 H +ATOM 30239 H2 TIP3 1991 12.669 6.969 36.824 1.00 0.00 TIP3 H +ATOM 30240 OH2 TIP3 1992 2.505 3.825 37.890 1.00 0.00 TIP3 O +ATOM 30241 H1 TIP3 1992 1.725 3.238 37.894 1.00 0.00 TIP3 H +ATOM 30242 H2 TIP3 1992 3.134 3.359 37.313 1.00 0.00 TIP3 H +ATOM 30243 OH2 TIP3 1993 5.273 -1.645 34.005 1.00 0.00 TIP3 O +ATOM 30244 H1 TIP3 1993 5.017 -0.695 33.972 1.00 0.00 TIP3 H +ATOM 30245 H2 TIP3 1993 4.586 -2.068 33.467 1.00 0.00 TIP3 H +ATOM 30246 OH2 TIP3 1994 6.496 2.688 37.670 1.00 0.00 TIP3 O +ATOM 30247 H1 TIP3 1994 6.155 2.458 38.558 1.00 0.00 TIP3 H +ATOM 30248 H2 TIP3 1994 5.739 2.463 37.103 1.00 0.00 TIP3 H +ATOM 30249 OH2 TIP3 1995 9.229 1.839 36.779 1.00 0.00 TIP3 O +ATOM 30250 H1 TIP3 1995 8.264 1.894 36.875 1.00 0.00 TIP3 H +ATOM 30251 H2 TIP3 1995 9.476 1.191 37.469 1.00 0.00 TIP3 H +ATOM 30252 OH2 TIP3 1996 10.793 0.429 38.604 1.00 0.00 TIP3 O +ATOM 30253 H1 TIP3 1996 10.766 -0.546 38.666 1.00 0.00 TIP3 H +ATOM 30254 H2 TIP3 1996 10.601 0.740 39.514 1.00 0.00 TIP3 H +ATOM 30255 OH2 TIP3 1997 0.573 1.733 37.755 1.00 0.00 TIP3 O +ATOM 30256 H1 TIP3 1997 0.798 0.976 37.190 1.00 0.00 TIP3 H +ATOM 30257 H2 TIP3 1997 0.449 1.308 38.629 1.00 0.00 TIP3 H +ATOM 30258 OH2 TIP3 1998 5.449 -2.230 36.709 1.00 0.00 TIP3 O +ATOM 30259 H1 TIP3 1998 6.122 -2.947 36.710 1.00 0.00 TIP3 H +ATOM 30260 H2 TIP3 1998 5.337 -2.126 35.744 1.00 0.00 TIP3 H +ATOM 30261 OH2 TIP3 1999 5.826 -0.676 38.864 1.00 0.00 TIP3 O +ATOM 30262 H1 TIP3 1999 5.624 -1.179 38.037 1.00 0.00 TIP3 H +ATOM 30263 H2 TIP3 1999 5.235 0.107 38.769 1.00 0.00 TIP3 H +ATOM 30264 OH2 TIP3 2000 -1.481 14.246 28.302 1.00 0.00 TIP3 O +ATOM 30265 H1 TIP3 2000 -2.097 13.550 28.546 1.00 0.00 TIP3 H +ATOM 30266 H2 TIP3 2000 -1.358 14.729 29.135 1.00 0.00 TIP3 H +ATOM 30267 OH2 TIP3 2001 15.482 14.738 34.285 1.00 0.00 TIP3 O +ATOM 30268 H1 TIP3 2001 15.055 14.023 33.765 1.00 0.00 TIP3 H +ATOM 30269 H2 TIP3 2001 16.016 14.208 34.880 1.00 0.00 TIP3 H +ATOM 30270 OH2 TIP3 2002 14.169 10.354 39.640 1.00 0.00 TIP3 O +ATOM 30271 H1 TIP3 2002 13.285 10.349 39.160 1.00 0.00 TIP3 H +ATOM 30272 H2 TIP3 2002 14.355 11.297 39.451 1.00 0.00 TIP3 H +ATOM 30273 OH2 TIP3 2003 15.386 9.630 31.149 1.00 0.00 TIP3 O +ATOM 30274 H1 TIP3 2003 16.155 9.163 30.769 1.00 0.00 TIP3 H +ATOM 30275 H2 TIP3 2003 15.680 10.557 31.034 1.00 0.00 TIP3 H +ATOM 30276 OH2 TIP3 2004 13.969 12.499 33.391 1.00 0.00 TIP3 O +ATOM 30277 H1 TIP3 2004 13.311 12.797 34.044 1.00 0.00 TIP3 H +ATOM 30278 H2 TIP3 2004 13.393 12.066 32.755 1.00 0.00 TIP3 H +ATOM 30279 OH2 TIP3 2005 -1.469 7.560 30.809 1.00 0.00 TIP3 O +ATOM 30280 H1 TIP3 2005 -1.359 7.363 29.846 1.00 0.00 TIP3 H +ATOM 30281 H2 TIP3 2005 -0.631 7.197 31.166 1.00 0.00 TIP3 H +ATOM 30282 OH2 TIP3 2006 14.372 7.291 36.503 1.00 0.00 TIP3 O +ATOM 30283 H1 TIP3 2006 15.021 6.564 36.564 1.00 0.00 TIP3 H +ATOM 30284 H2 TIP3 2006 14.907 8.105 36.439 1.00 0.00 TIP3 H +ATOM 30285 OH2 TIP3 2007 15.868 5.168 37.135 1.00 0.00 TIP3 O +ATOM 30286 H1 TIP3 2007 14.968 4.819 36.953 1.00 0.00 TIP3 H +ATOM 30287 H2 TIP3 2007 16.405 4.358 37.022 1.00 0.00 TIP3 H +ATOM 30288 OH2 TIP3 2008 13.807 3.473 30.693 1.00 0.00 TIP3 O +ATOM 30289 H1 TIP3 2008 14.767 3.702 30.645 1.00 0.00 TIP3 H +ATOM 30290 H2 TIP3 2008 13.630 3.630 31.632 1.00 0.00 TIP3 H +ATOM 30291 OH2 TIP3 2009 13.881 4.210 33.465 1.00 0.00 TIP3 O +ATOM 30292 H1 TIP3 2009 12.978 4.483 33.738 1.00 0.00 TIP3 H +ATOM 30293 H2 TIP3 2009 14.299 5.067 33.214 1.00 0.00 TIP3 H +ATOM 30294 OH2 TIP3 2010 -1.846 2.739 36.971 1.00 0.00 TIP3 O +ATOM 30295 H1 TIP3 2010 -0.921 2.488 37.169 1.00 0.00 TIP3 H +ATOM 30296 H2 TIP3 2010 -2.327 1.922 37.218 1.00 0.00 TIP3 H +ATOM 30297 OH2 TIP3 2011 16.150 -1.703 38.753 1.00 0.00 TIP3 O +ATOM 30298 H1 TIP3 2011 16.498 -2.389 38.167 1.00 0.00 TIP3 H +ATOM 30299 H2 TIP3 2011 16.214 -0.908 38.185 1.00 0.00 TIP3 H +ATOM 30300 OH2 TIP3 2012 -0.675 1.043 29.855 1.00 0.00 TIP3 O +ATOM 30301 H1 TIP3 2012 -0.219 0.207 30.063 1.00 0.00 TIP3 H +ATOM 30302 H2 TIP3 2012 -0.125 1.726 30.255 1.00 0.00 TIP3 H +ATOM 30303 OH2 TIP3 2013 -2.399 4.033 30.849 1.00 0.00 TIP3 O +ATOM 30304 H1 TIP3 2013 -1.841 3.761 30.098 1.00 0.00 TIP3 H +ATOM 30305 H2 TIP3 2013 -1.915 4.829 31.115 1.00 0.00 TIP3 H +ATOM 30306 OH2 TIP3 2014 15.633 0.386 37.125 1.00 0.00 TIP3 O +ATOM 30307 H1 TIP3 2014 14.704 0.681 37.083 1.00 0.00 TIP3 H +ATOM 30308 H2 TIP3 2014 15.637 -0.172 36.329 1.00 0.00 TIP3 H +ATOM 30309 OH2 TIP3 2015 -2.106 -1.099 33.186 1.00 0.00 TIP3 O +ATOM 30310 H1 TIP3 2015 -2.773 -1.166 33.902 1.00 0.00 TIP3 H +ATOM 30311 H2 TIP3 2015 -2.516 -0.367 32.667 1.00 0.00 TIP3 H +ATOM 30312 OH2 TIP3 2016 0.278 12.132 37.556 1.00 0.00 TIP3 O +ATOM 30313 H1 TIP3 2016 -0.465 12.362 36.947 1.00 0.00 TIP3 H +ATOM 30314 H2 TIP3 2016 -0.168 12.067 38.398 1.00 0.00 TIP3 H +ATOM 30315 OH2 TIP3 2017 3.021 13.069 33.591 1.00 0.00 TIP3 O +ATOM 30316 H1 TIP3 2017 2.673 13.962 33.429 1.00 0.00 TIP3 H +ATOM 30317 H2 TIP3 2017 3.950 13.244 33.342 1.00 0.00 TIP3 H +ATOM 30318 OH2 TIP3 2018 7.395 14.561 36.598 1.00 0.00 TIP3 O +ATOM 30319 H1 TIP3 2018 7.453 14.201 37.518 1.00 0.00 TIP3 H +ATOM 30320 H2 TIP3 2018 8.329 14.853 36.471 1.00 0.00 TIP3 H +ATOM 30321 OH2 TIP3 2019 9.619 15.817 35.856 1.00 0.00 TIP3 O +ATOM 30322 H1 TIP3 2019 10.407 15.285 35.634 1.00 0.00 TIP3 H +ATOM 30323 H2 TIP3 2019 9.986 16.302 36.638 1.00 0.00 TIP3 H +ATOM 30324 OH2 TIP3 2020 14.696 -1.544 35.003 1.00 0.00 TIP3 O +ATOM 30325 H1 TIP3 2020 13.873 -1.224 34.588 1.00 0.00 TIP3 H +ATOM 30326 H2 TIP3 2020 14.834 -2.383 34.502 1.00 0.00 TIP3 H +ATOM 30327 OH2 TIP3 2021 0.513 16.505 33.716 1.00 0.00 TIP3 O +ATOM 30328 H1 TIP3 2021 -0.266 16.853 33.245 1.00 0.00 TIP3 H +ATOM 30329 H2 TIP3 2021 0.144 16.146 34.533 1.00 0.00 TIP3 H +ATOM 30330 OH2 TIP3 2022 2.946 15.994 32.781 1.00 0.00 TIP3 O +ATOM 30331 H1 TIP3 2022 2.014 16.153 33.062 1.00 0.00 TIP3 H +ATOM 30332 H2 TIP3 2022 2.942 16.510 31.942 1.00 0.00 TIP3 H +ATOM 30333 OH2 TIP3 2023 7.652 15.961 31.830 1.00 0.00 TIP3 O +ATOM 30334 H1 TIP3 2023 7.164 16.458 31.139 1.00 0.00 TIP3 H +ATOM 30335 H2 TIP3 2023 7.907 16.737 32.368 1.00 0.00 TIP3 H +ATOM 30336 OH2 TIP3 2024 9.762 14.741 33.069 1.00 0.00 TIP3 O +ATOM 30337 H1 TIP3 2024 9.143 15.023 32.375 1.00 0.00 TIP3 H +ATOM 30338 H2 TIP3 2024 10.459 15.417 32.923 1.00 0.00 TIP3 H +ATOM 30339 OH2 TIP3 2025 12.406 16.219 33.115 1.00 0.00 TIP3 O +ATOM 30340 H1 TIP3 2025 12.498 17.190 32.949 1.00 0.00 TIP3 H +ATOM 30341 H2 TIP3 2025 12.773 15.914 32.274 1.00 0.00 TIP3 H +ATOM 30342 OH2 TIP3 2026 -0.062 15.046 30.586 1.00 0.00 TIP3 O +ATOM 30343 H1 TIP3 2026 -0.091 14.567 31.446 1.00 0.00 TIP3 H +ATOM 30344 H2 TIP3 2026 0.771 14.681 30.222 1.00 0.00 TIP3 H +ATOM 30345 OH2 TIP3 2027 2.002 13.803 29.254 1.00 0.00 TIP3 O +ATOM 30346 H1 TIP3 2027 1.906 12.848 29.419 1.00 0.00 TIP3 H +ATOM 30347 H2 TIP3 2027 2.892 13.970 29.638 1.00 0.00 TIP3 H +ATOM 30348 OH2 TIP3 2028 4.545 14.164 30.144 1.00 0.00 TIP3 O +ATOM 30349 H1 TIP3 2028 4.817 13.278 29.846 1.00 0.00 TIP3 H +ATOM 30350 H2 TIP3 2028 4.642 14.145 31.102 1.00 0.00 TIP3 H +ATOM 30351 OH2 TIP3 2029 7.960 -0.120 29.212 1.00 0.00 TIP3 O +ATOM 30352 H1 TIP3 2029 7.394 -0.833 29.544 1.00 0.00 TIP3 H +ATOM 30353 H2 TIP3 2029 8.644 -0.628 28.750 1.00 0.00 TIP3 H +ATOM 30354 OH2 TIP3 2030 13.201 -2.089 29.308 1.00 0.00 TIP3 O +ATOM 30355 H1 TIP3 2030 13.802 -1.479 28.815 1.00 0.00 TIP3 H +ATOM 30356 H2 TIP3 2030 12.313 -1.738 29.066 1.00 0.00 TIP3 H +ATOM 30357 OH2 TIP3 2031 14.873 -0.886 27.641 1.00 0.00 TIP3 O +ATOM 30358 H1 TIP3 2031 15.602 -1.345 27.189 1.00 0.00 TIP3 H +ATOM 30359 H2 TIP3 2031 15.284 -0.003 27.776 1.00 0.00 TIP3 H +ATOM 30360 OH2 TIP3 2032 0.464 -1.462 27.113 1.00 0.00 TIP3 O +ATOM 30361 H1 TIP3 2032 -0.336 -1.661 26.599 1.00 0.00 TIP3 H +ATOM 30362 H2 TIP3 2032 0.869 -2.357 27.093 1.00 0.00 TIP3 H +ATOM 30363 OH2 TIP3 2033 10.726 -1.520 28.430 1.00 0.00 TIP3 O +ATOM 30364 H1 TIP3 2033 10.544 -1.472 27.490 1.00 0.00 TIP3 H +ATOM 30365 H2 TIP3 2033 10.295 -2.390 28.690 1.00 0.00 TIP3 H +ATOM 30366 OH2 TIP3 2034 11.886 -1.465 24.173 1.00 0.00 TIP3 O +ATOM 30367 H1 TIP3 2034 11.113 -0.938 23.943 1.00 0.00 TIP3 H +ATOM 30368 H2 TIP3 2034 11.478 -2.319 24.397 1.00 0.00 TIP3 H +ATOM 30369 OH2 TIP3 2035 1.094 0.126 21.527 1.00 0.00 TIP3 O +ATOM 30370 H1 TIP3 2035 1.489 -0.321 20.770 1.00 0.00 TIP3 H +ATOM 30371 H2 TIP3 2035 1.849 0.529 21.936 1.00 0.00 TIP3 H +ATOM 30372 OH2 TIP3 2036 7.898 15.479 22.021 1.00 0.00 TIP3 O +ATOM 30373 H1 TIP3 2036 8.795 15.856 22.108 1.00 0.00 TIP3 H +ATOM 30374 H2 TIP3 2036 7.976 14.851 21.302 1.00 0.00 TIP3 H +ATOM 30375 OH2 TIP3 2037 0.336 -1.030 36.491 1.00 0.00 TIP3 O +ATOM 30376 H1 TIP3 2037 -0.104 -1.742 36.990 1.00 0.00 TIP3 H +ATOM 30377 H2 TIP3 2037 1.195 -0.990 36.988 1.00 0.00 TIP3 H +ATOM 30378 OH2 TIP3 2038 2.296 -1.546 38.254 1.00 0.00 TIP3 O +ATOM 30379 H1 TIP3 2038 3.185 -1.875 38.010 1.00 0.00 TIP3 H +ATOM 30380 H2 TIP3 2038 1.926 -2.374 38.617 1.00 0.00 TIP3 H +ATOM 30381 OH2 TIP3 2039 10.718 -2.297 38.361 1.00 0.00 TIP3 O +ATOM 30382 H1 TIP3 2039 10.783 -2.760 39.215 1.00 0.00 TIP3 H +ATOM 30383 H2 TIP3 2039 11.649 -2.335 38.053 1.00 0.00 TIP3 H +ATOM 30384 OH2 TIP3 2040 13.974 13.827 36.969 1.00 0.00 TIP3 O +ATOM 30385 H1 TIP3 2040 13.161 13.575 36.468 1.00 0.00 TIP3 H +ATOM 30386 H2 TIP3 2040 13.735 14.749 37.182 1.00 0.00 TIP3 H +ATOM 30387 OH2 TIP3 2041 28.529 7.632 26.875 1.00 0.00 TIP3 O +ATOM 30388 H1 TIP3 2041 28.372 8.582 27.089 1.00 0.00 TIP3 H +ATOM 30389 H2 TIP3 2041 27.651 7.452 26.501 1.00 0.00 TIP3 H +ATOM 30390 OH2 TIP3 2042 27.506 6.627 30.420 1.00 0.00 TIP3 O +ATOM 30391 H1 TIP3 2042 27.046 6.671 31.259 1.00 0.00 TIP3 H +ATOM 30392 H2 TIP3 2042 26.813 6.787 29.746 1.00 0.00 TIP3 H +ATOM 30393 OH2 TIP3 2043 19.586 6.566 31.986 1.00 0.00 TIP3 O +ATOM 30394 H1 TIP3 2043 19.671 5.884 32.678 1.00 0.00 TIP3 H +ATOM 30395 H2 TIP3 2043 20.304 7.169 32.246 1.00 0.00 TIP3 H +ATOM 30396 OH2 TIP3 2044 30.947 9.860 28.767 1.00 0.00 TIP3 O +ATOM 30397 H1 TIP3 2044 30.434 9.174 29.203 1.00 0.00 TIP3 H +ATOM 30398 H2 TIP3 2044 30.924 10.573 29.429 1.00 0.00 TIP3 H +ATOM 30399 OH2 TIP3 2045 20.514 11.041 30.454 1.00 0.00 TIP3 O +ATOM 30400 H1 TIP3 2045 20.202 10.157 30.171 1.00 0.00 TIP3 H +ATOM 30401 H2 TIP3 2045 21.471 10.853 30.534 1.00 0.00 TIP3 H +ATOM 30402 OH2 TIP3 2046 17.927 6.809 28.195 1.00 0.00 TIP3 O +ATOM 30403 H1 TIP3 2046 18.159 5.947 28.592 1.00 0.00 TIP3 H +ATOM 30404 H2 TIP3 2046 18.549 6.911 27.471 1.00 0.00 TIP3 H +ATOM 30405 OH2 TIP3 2047 28.185 15.036 29.445 1.00 0.00 TIP3 O +ATOM 30406 H1 TIP3 2047 28.616 14.435 28.790 1.00 0.00 TIP3 H +ATOM 30407 H2 TIP3 2047 27.850 14.428 30.097 1.00 0.00 TIP3 H +ATOM 30408 OH2 TIP3 2048 25.590 9.160 31.346 1.00 0.00 TIP3 O +ATOM 30409 H1 TIP3 2048 25.721 8.954 30.382 1.00 0.00 TIP3 H +ATOM 30410 H2 TIP3 2048 26.474 9.530 31.532 1.00 0.00 TIP3 H +ATOM 30411 OH2 TIP3 2049 34.140 1.165 31.505 1.00 0.00 TIP3 O +ATOM 30412 H1 TIP3 2049 34.330 1.507 32.417 1.00 0.00 TIP3 H +ATOM 30413 H2 TIP3 2049 35.009 1.312 31.118 1.00 0.00 TIP3 H +ATOM 30414 OH2 TIP3 2050 29.365 3.547 31.220 1.00 0.00 TIP3 O +ATOM 30415 H1 TIP3 2050 29.234 2.569 31.271 1.00 0.00 TIP3 H +ATOM 30416 H2 TIP3 2050 29.184 3.683 30.274 1.00 0.00 TIP3 H +ATOM 30417 OH2 TIP3 2051 21.835 1.824 28.490 1.00 0.00 TIP3 O +ATOM 30418 H1 TIP3 2051 22.076 2.645 28.035 1.00 0.00 TIP3 H +ATOM 30419 H2 TIP3 2051 21.526 1.273 27.739 1.00 0.00 TIP3 H +ATOM 30420 OH2 TIP3 2052 29.603 1.982 26.901 1.00 0.00 TIP3 O +ATOM 30421 H1 TIP3 2052 30.259 1.575 27.498 1.00 0.00 TIP3 H +ATOM 30422 H2 TIP3 2052 30.165 2.513 26.319 1.00 0.00 TIP3 H +ATOM 30423 OH2 TIP3 2053 18.535 4.312 29.182 1.00 0.00 TIP3 O +ATOM 30424 H1 TIP3 2053 19.146 3.738 29.681 1.00 0.00 TIP3 H +ATOM 30425 H2 TIP3 2053 18.553 3.931 28.303 1.00 0.00 TIP3 H +ATOM 30426 OH2 TIP3 2054 23.564 5.793 28.580 1.00 0.00 TIP3 O +ATOM 30427 H1 TIP3 2054 24.342 5.270 28.871 1.00 0.00 TIP3 H +ATOM 30428 H2 TIP3 2054 23.123 5.152 28.003 1.00 0.00 TIP3 H +ATOM 30429 OH2 TIP3 2055 34.752 2.415 33.795 1.00 0.00 TIP3 O +ATOM 30430 H1 TIP3 2055 34.000 3.044 33.791 1.00 0.00 TIP3 H +ATOM 30431 H2 TIP3 2055 34.822 2.315 34.778 1.00 0.00 TIP3 H +ATOM 30432 OH2 TIP3 2056 20.825 0.772 32.500 1.00 0.00 TIP3 O +ATOM 30433 H1 TIP3 2056 20.509 1.336 31.766 1.00 0.00 TIP3 H +ATOM 30434 H2 TIP3 2056 20.156 0.990 33.192 1.00 0.00 TIP3 H +ATOM 30435 OH2 TIP3 2057 28.173 10.289 26.034 1.00 0.00 TIP3 O +ATOM 30436 H1 TIP3 2057 27.779 10.028 25.197 1.00 0.00 TIP3 H +ATOM 30437 H2 TIP3 2057 27.745 11.157 26.195 1.00 0.00 TIP3 H +ATOM 30438 OH2 TIP3 2058 23.301 8.384 32.765 1.00 0.00 TIP3 O +ATOM 30439 H1 TIP3 2058 22.617 9.048 32.978 1.00 0.00 TIP3 H +ATOM 30440 H2 TIP3 2058 24.021 8.959 32.427 1.00 0.00 TIP3 H +ATOM 30441 OH2 TIP3 2059 31.530 1.360 28.856 1.00 0.00 TIP3 O +ATOM 30442 H1 TIP3 2059 31.183 0.562 29.291 1.00 0.00 TIP3 H +ATOM 30443 H2 TIP3 2059 32.062 1.698 29.584 1.00 0.00 TIP3 H +ATOM 30444 OH2 TIP3 2060 20.362 2.664 30.523 1.00 0.00 TIP3 O +ATOM 30445 H1 TIP3 2060 21.013 3.318 30.860 1.00 0.00 TIP3 H +ATOM 30446 H2 TIP3 2060 20.893 2.212 29.817 1.00 0.00 TIP3 H +ATOM 30447 OH2 TIP3 2061 21.757 10.428 33.551 1.00 0.00 TIP3 O +ATOM 30448 H1 TIP3 2061 21.695 11.347 33.237 1.00 0.00 TIP3 H +ATOM 30449 H2 TIP3 2061 20.877 10.314 33.977 1.00 0.00 TIP3 H +ATOM 30450 OH2 TIP3 2062 31.429 11.700 31.102 1.00 0.00 TIP3 O +ATOM 30451 H1 TIP3 2062 30.464 11.829 31.234 1.00 0.00 TIP3 H +ATOM 30452 H2 TIP3 2062 31.696 12.612 30.882 1.00 0.00 TIP3 H +ATOM 30453 OH2 TIP3 2063 31.738 -0.020 32.386 1.00 0.00 TIP3 O +ATOM 30454 H1 TIP3 2063 31.053 0.656 32.457 1.00 0.00 TIP3 H +ATOM 30455 H2 TIP3 2063 32.512 0.457 32.034 1.00 0.00 TIP3 H +ATOM 30456 OH2 TIP3 2064 24.663 -1.840 29.978 1.00 0.00 TIP3 O +ATOM 30457 H1 TIP3 2064 24.562 -2.806 29.887 1.00 0.00 TIP3 H +ATOM 30458 H2 TIP3 2064 23.776 -1.578 30.305 1.00 0.00 TIP3 H +ATOM 30459 OH2 TIP3 2065 29.777 13.422 27.811 1.00 0.00 TIP3 O +ATOM 30460 H1 TIP3 2065 30.097 12.742 27.189 1.00 0.00 TIP3 H +ATOM 30461 H2 TIP3 2065 30.057 14.248 27.350 1.00 0.00 TIP3 H +ATOM 30462 OH2 TIP3 2066 31.067 11.342 26.231 1.00 0.00 TIP3 O +ATOM 30463 H1 TIP3 2066 30.536 10.744 25.680 1.00 0.00 TIP3 H +ATOM 30464 H2 TIP3 2066 30.918 10.926 27.097 1.00 0.00 TIP3 H +ATOM 30465 OH2 TIP3 2067 32.493 10.023 34.703 1.00 0.00 TIP3 O +ATOM 30466 H1 TIP3 2067 32.632 9.326 34.022 1.00 0.00 TIP3 H +ATOM 30467 H2 TIP3 2067 32.764 10.835 34.235 1.00 0.00 TIP3 H +ATOM 30468 OH2 TIP3 2068 27.004 6.796 24.363 1.00 0.00 TIP3 O +ATOM 30469 H1 TIP3 2068 26.417 7.570 24.247 1.00 0.00 TIP3 H +ATOM 30470 H2 TIP3 2068 27.774 7.078 23.860 1.00 0.00 TIP3 H +ATOM 30471 OH2 TIP3 2069 34.465 6.315 32.759 1.00 0.00 TIP3 O +ATOM 30472 H1 TIP3 2069 33.757 6.994 32.794 1.00 0.00 TIP3 H +ATOM 30473 H2 TIP3 2069 34.982 6.624 31.989 1.00 0.00 TIP3 H +ATOM 30474 OH2 TIP3 2070 30.541 7.060 25.323 1.00 0.00 TIP3 O +ATOM 30475 H1 TIP3 2070 29.818 7.370 25.939 1.00 0.00 TIP3 H +ATOM 30476 H2 TIP3 2070 30.998 6.457 25.929 1.00 0.00 TIP3 H +ATOM 30477 OH2 TIP3 2071 30.407 5.288 34.601 1.00 0.00 TIP3 O +ATOM 30478 H1 TIP3 2071 30.468 6.132 35.068 1.00 0.00 TIP3 H +ATOM 30479 H2 TIP3 2071 29.877 5.596 33.847 1.00 0.00 TIP3 H +ATOM 30480 OH2 TIP3 2072 22.041 7.714 27.316 1.00 0.00 TIP3 O +ATOM 30481 H1 TIP3 2072 21.817 7.329 26.475 1.00 0.00 TIP3 H +ATOM 30482 H2 TIP3 2072 22.742 7.112 27.671 1.00 0.00 TIP3 H +ATOM 30483 OH2 TIP3 2073 23.381 11.102 30.013 1.00 0.00 TIP3 O +ATOM 30484 H1 TIP3 2073 23.425 10.623 29.171 1.00 0.00 TIP3 H +ATOM 30485 H2 TIP3 2073 24.196 10.782 30.432 1.00 0.00 TIP3 H +ATOM 30486 OH2 TIP3 2074 22.469 6.468 31.058 1.00 0.00 TIP3 O +ATOM 30487 H1 TIP3 2074 22.948 6.599 30.214 1.00 0.00 TIP3 H +ATOM 30488 H2 TIP3 2074 22.835 7.198 31.600 1.00 0.00 TIP3 H +ATOM 30489 OH2 TIP3 2075 28.887 12.109 31.707 1.00 0.00 TIP3 O +ATOM 30490 H1 TIP3 2075 28.559 12.742 32.360 1.00 0.00 TIP3 H +ATOM 30491 H2 TIP3 2075 28.596 11.246 32.077 1.00 0.00 TIP3 H +ATOM 30492 OH2 TIP3 2076 23.372 10.929 35.691 1.00 0.00 TIP3 O +ATOM 30493 H1 TIP3 2076 22.944 11.650 36.190 1.00 0.00 TIP3 H +ATOM 30494 H2 TIP3 2076 22.710 10.727 34.988 1.00 0.00 TIP3 H +ATOM 30495 OH2 TIP3 2077 20.339 7.149 34.771 1.00 0.00 TIP3 O +ATOM 30496 H1 TIP3 2077 20.391 7.748 35.538 1.00 0.00 TIP3 H +ATOM 30497 H2 TIP3 2077 19.378 7.149 34.641 1.00 0.00 TIP3 H +ATOM 30498 OH2 TIP3 2078 26.923 12.873 26.703 1.00 0.00 TIP3 O +ATOM 30499 H1 TIP3 2078 27.517 13.314 27.323 1.00 0.00 TIP3 H +ATOM 30500 H2 TIP3 2078 26.583 13.666 26.263 1.00 0.00 TIP3 H +ATOM 30501 OH2 TIP3 2079 21.602 13.003 36.394 1.00 0.00 TIP3 O +ATOM 30502 H1 TIP3 2079 21.599 12.881 35.419 1.00 0.00 TIP3 H +ATOM 30503 H2 TIP3 2079 20.747 12.639 36.648 1.00 0.00 TIP3 H +ATOM 30504 OH2 TIP3 2080 33.142 -1.966 22.996 1.00 0.00 TIP3 O +ATOM 30505 H1 TIP3 2080 32.186 -1.936 23.236 1.00 0.00 TIP3 H +ATOM 30506 H2 TIP3 2080 33.251 -1.073 22.616 1.00 0.00 TIP3 H +ATOM 30507 OH2 TIP3 2081 17.158 9.222 33.844 1.00 0.00 TIP3 O +ATOM 30508 H1 TIP3 2081 16.688 9.140 33.003 1.00 0.00 TIP3 H +ATOM 30509 H2 TIP3 2081 17.243 8.276 34.077 1.00 0.00 TIP3 H +ATOM 30510 OH2 TIP3 2082 17.028 11.801 30.753 1.00 0.00 TIP3 O +ATOM 30511 H1 TIP3 2082 17.962 11.863 30.503 1.00 0.00 TIP3 H +ATOM 30512 H2 TIP3 2082 16.877 12.694 31.094 1.00 0.00 TIP3 H +ATOM 30513 OH2 TIP3 2083 35.105 12.654 36.261 1.00 0.00 TIP3 O +ATOM 30514 H1 TIP3 2083 35.046 11.691 36.301 1.00 0.00 TIP3 H +ATOM 30515 H2 TIP3 2083 34.259 12.900 36.702 1.00 0.00 TIP3 H +ATOM 30516 OH2 TIP3 2084 26.110 12.165 35.132 1.00 0.00 TIP3 O +ATOM 30517 H1 TIP3 2084 26.183 12.987 35.669 1.00 0.00 TIP3 H +ATOM 30518 H2 TIP3 2084 25.249 11.807 35.414 1.00 0.00 TIP3 H +ATOM 30519 OH2 TIP3 2085 25.877 16.346 24.431 1.00 0.00 TIP3 O +ATOM 30520 H1 TIP3 2085 26.542 15.869 23.937 1.00 0.00 TIP3 H +ATOM 30521 H2 TIP3 2085 26.455 16.737 25.141 1.00 0.00 TIP3 H +ATOM 30522 OH2 TIP3 2086 29.744 15.152 21.838 1.00 0.00 TIP3 O +ATOM 30523 H1 TIP3 2086 29.963 14.327 21.411 1.00 0.00 TIP3 H +ATOM 30524 H2 TIP3 2086 29.620 14.908 22.783 1.00 0.00 TIP3 H +ATOM 30525 OH2 TIP3 2087 29.487 14.666 24.356 1.00 0.00 TIP3 O +ATOM 30526 H1 TIP3 2087 28.676 15.160 24.635 1.00 0.00 TIP3 H +ATOM 30527 H2 TIP3 2087 29.685 14.381 25.263 1.00 0.00 TIP3 H +ATOM 30528 OH2 TIP3 2088 32.138 4.153 36.817 1.00 0.00 TIP3 O +ATOM 30529 H1 TIP3 2088 31.782 4.550 36.010 1.00 0.00 TIP3 H +ATOM 30530 H2 TIP3 2088 32.308 3.246 36.479 1.00 0.00 TIP3 H +ATOM 30531 OH2 TIP3 2089 19.392 10.616 34.815 1.00 0.00 TIP3 O +ATOM 30532 H1 TIP3 2089 19.663 10.151 35.637 1.00 0.00 TIP3 H +ATOM 30533 H2 TIP3 2089 18.594 10.109 34.537 1.00 0.00 TIP3 H +ATOM 30534 OH2 TIP3 2090 22.134 -0.970 30.709 1.00 0.00 TIP3 O +ATOM 30535 H1 TIP3 2090 21.236 -1.144 30.353 1.00 0.00 TIP3 H +ATOM 30536 H2 TIP3 2090 21.958 -0.158 31.212 1.00 0.00 TIP3 H +ATOM 30537 OH2 TIP3 2091 26.767 -1.382 34.039 1.00 0.00 TIP3 O +ATOM 30538 H1 TIP3 2091 27.185 -1.762 34.839 1.00 0.00 TIP3 H +ATOM 30539 H2 TIP3 2091 25.804 -1.468 34.228 1.00 0.00 TIP3 H +ATOM 30540 OH2 TIP3 2092 29.754 2.542 34.795 1.00 0.00 TIP3 O +ATOM 30541 H1 TIP3 2092 29.560 2.247 35.718 1.00 0.00 TIP3 H +ATOM 30542 H2 TIP3 2092 29.973 3.483 34.835 1.00 0.00 TIP3 H +ATOM 30543 OH2 TIP3 2093 22.249 3.986 32.013 1.00 0.00 TIP3 O +ATOM 30544 H1 TIP3 2093 21.490 3.981 32.630 1.00 0.00 TIP3 H +ATOM 30545 H2 TIP3 2093 22.157 4.887 31.621 1.00 0.00 TIP3 H +ATOM 30546 OH2 TIP3 2094 22.162 4.041 26.840 1.00 0.00 TIP3 O +ATOM 30547 H1 TIP3 2094 21.233 3.848 26.655 1.00 0.00 TIP3 H +ATOM 30548 H2 TIP3 2094 22.604 3.777 26.025 1.00 0.00 TIP3 H +ATOM 30549 OH2 TIP3 2095 27.658 4.527 25.551 1.00 0.00 TIP3 O +ATOM 30550 H1 TIP3 2095 27.346 5.436 25.331 1.00 0.00 TIP3 H +ATOM 30551 H2 TIP3 2095 28.436 4.420 24.983 1.00 0.00 TIP3 H +ATOM 30552 OH2 TIP3 2096 26.763 4.868 37.195 1.00 0.00 TIP3 O +ATOM 30553 H1 TIP3 2096 26.236 4.034 37.327 1.00 0.00 TIP3 H +ATOM 30554 H2 TIP3 2096 27.647 4.524 37.395 1.00 0.00 TIP3 H +ATOM 30555 OH2 TIP3 2097 28.712 4.084 28.504 1.00 0.00 TIP3 O +ATOM 30556 H1 TIP3 2097 28.452 4.675 27.769 1.00 0.00 TIP3 H +ATOM 30557 H2 TIP3 2097 28.813 3.249 28.004 1.00 0.00 TIP3 H +ATOM 30558 OH2 TIP3 2098 19.831 4.190 33.626 1.00 0.00 TIP3 O +ATOM 30559 H1 TIP3 2098 19.991 4.591 34.492 1.00 0.00 TIP3 H +ATOM 30560 H2 TIP3 2098 19.409 3.352 33.872 1.00 0.00 TIP3 H +ATOM 30561 OH2 TIP3 2099 23.255 1.742 20.705 1.00 0.00 TIP3 O +ATOM 30562 H1 TIP3 2099 22.768 1.133 21.255 1.00 0.00 TIP3 H +ATOM 30563 H2 TIP3 2099 22.646 2.053 20.024 1.00 0.00 TIP3 H +ATOM 30564 OH2 TIP3 2100 16.520 1.269 27.698 1.00 0.00 TIP3 O +ATOM 30565 H1 TIP3 2100 17.202 1.235 28.405 1.00 0.00 TIP3 H +ATOM 30566 H2 TIP3 2100 16.979 1.018 26.887 1.00 0.00 TIP3 H +ATOM 30567 OH2 TIP3 2101 28.027 5.767 33.200 1.00 0.00 TIP3 O +ATOM 30568 H1 TIP3 2101 28.635 5.136 32.779 1.00 0.00 TIP3 H +ATOM 30569 H2 TIP3 2101 27.539 5.219 33.851 1.00 0.00 TIP3 H +ATOM 30570 OH2 TIP3 2102 24.758 1.713 27.902 1.00 0.00 TIP3 O +ATOM 30571 H1 TIP3 2102 23.815 1.665 28.134 1.00 0.00 TIP3 H +ATOM 30572 H2 TIP3 2102 25.199 1.357 28.688 1.00 0.00 TIP3 H +ATOM 30573 OH2 TIP3 2103 29.114 0.915 31.013 1.00 0.00 TIP3 O +ATOM 30574 H1 TIP3 2103 28.512 0.823 31.781 1.00 0.00 TIP3 H +ATOM 30575 H2 TIP3 2103 28.630 0.512 30.277 1.00 0.00 TIP3 H +ATOM 30576 OH2 TIP3 2104 32.315 16.480 37.452 1.00 0.00 TIP3 O +ATOM 30577 H1 TIP3 2104 32.568 16.881 36.607 1.00 0.00 TIP3 H +ATOM 30578 H2 TIP3 2104 33.015 16.856 38.001 1.00 0.00 TIP3 H +ATOM 30579 OH2 TIP3 2105 20.016 8.959 36.994 1.00 0.00 TIP3 O +ATOM 30580 H1 TIP3 2105 20.766 9.205 37.565 1.00 0.00 TIP3 H +ATOM 30581 H2 TIP3 2105 19.271 9.036 37.619 1.00 0.00 TIP3 H +ATOM 30582 OH2 TIP3 2106 25.672 4.217 29.378 1.00 0.00 TIP3 O +ATOM 30583 H1 TIP3 2106 26.500 3.887 28.989 1.00 0.00 TIP3 H +ATOM 30584 H2 TIP3 2106 25.508 3.686 30.169 1.00 0.00 TIP3 H +ATOM 30585 OH2 TIP3 2107 21.098 0.602 26.190 1.00 0.00 TIP3 O +ATOM 30586 H1 TIP3 2107 20.688 -0.282 26.243 1.00 0.00 TIP3 H +ATOM 30587 H2 TIP3 2107 21.837 0.447 25.597 1.00 0.00 TIP3 H +ATOM 30588 OH2 TIP3 2108 24.738 2.856 32.077 1.00 0.00 TIP3 O +ATOM 30589 H1 TIP3 2108 23.823 3.215 32.202 1.00 0.00 TIP3 H +ATOM 30590 H2 TIP3 2108 25.147 3.042 32.941 1.00 0.00 TIP3 H +ATOM 30591 OH2 TIP3 2109 25.286 8.897 23.879 1.00 0.00 TIP3 O +ATOM 30592 H1 TIP3 2109 24.424 8.634 23.578 1.00 0.00 TIP3 H +ATOM 30593 H2 TIP3 2109 25.061 9.176 24.801 1.00 0.00 TIP3 H +ATOM 30594 OH2 TIP3 2110 32.504 8.184 32.667 1.00 0.00 TIP3 O +ATOM 30595 H1 TIP3 2110 33.016 8.681 32.000 1.00 0.00 TIP3 H +ATOM 30596 H2 TIP3 2110 31.625 8.185 32.231 1.00 0.00 TIP3 H +ATOM 30597 OH2 TIP3 2111 29.023 1.740 22.052 1.00 0.00 TIP3 O +ATOM 30598 H1 TIP3 2111 28.102 1.940 21.856 1.00 0.00 TIP3 H +ATOM 30599 H2 TIP3 2111 29.401 2.567 22.400 1.00 0.00 TIP3 H +ATOM 30600 OH2 TIP3 2112 26.770 9.263 35.104 1.00 0.00 TIP3 O +ATOM 30601 H1 TIP3 2112 26.372 8.809 35.851 1.00 0.00 TIP3 H +ATOM 30602 H2 TIP3 2112 26.462 10.168 35.231 1.00 0.00 TIP3 H +ATOM 30603 OH2 TIP3 2113 29.873 3.723 23.670 1.00 0.00 TIP3 O +ATOM 30604 H1 TIP3 2113 30.728 3.577 24.125 1.00 0.00 TIP3 H +ATOM 30605 H2 TIP3 2113 29.965 4.571 23.232 1.00 0.00 TIP3 H +ATOM 30606 OH2 TIP3 2114 20.344 8.396 29.649 1.00 0.00 TIP3 O +ATOM 30607 H1 TIP3 2114 21.045 8.268 28.983 1.00 0.00 TIP3 H +ATOM 30608 H2 TIP3 2114 20.370 7.552 30.133 1.00 0.00 TIP3 H +ATOM 30609 OH2 TIP3 2115 27.325 10.481 22.935 1.00 0.00 TIP3 O +ATOM 30610 H1 TIP3 2115 26.976 11.350 23.242 1.00 0.00 TIP3 H +ATOM 30611 H2 TIP3 2115 26.607 9.865 23.183 1.00 0.00 TIP3 H +ATOM 30612 OH2 TIP3 2116 17.334 6.752 34.920 1.00 0.00 TIP3 O +ATOM 30613 H1 TIP3 2116 17.499 6.276 35.755 1.00 0.00 TIP3 H +ATOM 30614 H2 TIP3 2116 16.711 6.166 34.450 1.00 0.00 TIP3 H +ATOM 30615 OH2 TIP3 2117 24.391 6.334 37.058 1.00 0.00 TIP3 O +ATOM 30616 H1 TIP3 2117 23.962 5.977 36.261 1.00 0.00 TIP3 H +ATOM 30617 H2 TIP3 2117 25.269 5.917 37.014 1.00 0.00 TIP3 H +ATOM 30618 OH2 TIP3 2118 29.066 11.664 35.065 1.00 0.00 TIP3 O +ATOM 30619 H1 TIP3 2118 28.140 11.830 34.825 1.00 0.00 TIP3 H +ATOM 30620 H2 TIP3 2118 29.025 11.967 35.995 1.00 0.00 TIP3 H +ATOM 30621 OH2 TIP3 2119 34.687 3.797 23.491 1.00 0.00 TIP3 O +ATOM 30622 H1 TIP3 2119 34.159 3.496 22.746 1.00 0.00 TIP3 H +ATOM 30623 H2 TIP3 2119 34.844 4.728 23.230 1.00 0.00 TIP3 H +ATOM 30624 OH2 TIP3 2120 34.639 9.629 36.224 1.00 0.00 TIP3 O +ATOM 30625 H1 TIP3 2120 33.770 9.893 35.844 1.00 0.00 TIP3 H +ATOM 30626 H2 TIP3 2120 35.229 9.666 35.440 1.00 0.00 TIP3 H +ATOM 30627 OH2 TIP3 2121 33.028 12.653 23.839 1.00 0.00 TIP3 O +ATOM 30628 H1 TIP3 2121 32.617 11.851 24.198 1.00 0.00 TIP3 H +ATOM 30629 H2 TIP3 2121 33.244 12.475 22.921 1.00 0.00 TIP3 H +ATOM 30630 OH2 TIP3 2122 30.205 7.403 31.055 1.00 0.00 TIP3 O +ATOM 30631 H1 TIP3 2122 29.283 7.335 30.738 1.00 0.00 TIP3 H +ATOM 30632 H2 TIP3 2122 30.649 6.772 30.460 1.00 0.00 TIP3 H +ATOM 30633 OH2 TIP3 2123 22.667 11.825 27.062 1.00 0.00 TIP3 O +ATOM 30634 H1 TIP3 2123 23.234 12.575 26.829 1.00 0.00 TIP3 H +ATOM 30635 H2 TIP3 2123 21.830 12.097 26.690 1.00 0.00 TIP3 H +ATOM 30636 OH2 TIP3 2124 23.876 9.493 26.223 1.00 0.00 TIP3 O +ATOM 30637 H1 TIP3 2124 23.912 10.365 26.656 1.00 0.00 TIP3 H +ATOM 30638 H2 TIP3 2124 23.565 8.974 26.993 1.00 0.00 TIP3 H +ATOM 30639 OH2 TIP3 2125 24.560 13.670 33.004 1.00 0.00 TIP3 O +ATOM 30640 H1 TIP3 2125 25.061 14.439 32.680 1.00 0.00 TIP3 H +ATOM 30641 H2 TIP3 2125 25.201 13.303 33.641 1.00 0.00 TIP3 H +ATOM 30642 OH2 TIP3 2126 22.725 14.438 26.033 1.00 0.00 TIP3 O +ATOM 30643 H1 TIP3 2126 21.807 14.575 26.284 1.00 0.00 TIP3 H +ATOM 30644 H2 TIP3 2126 23.175 15.234 26.391 1.00 0.00 TIP3 H +ATOM 30645 OH2 TIP3 2127 28.094 9.629 32.515 1.00 0.00 TIP3 O +ATOM 30646 H1 TIP3 2127 27.800 9.513 33.446 1.00 0.00 TIP3 H +ATOM 30647 H2 TIP3 2127 28.781 8.956 32.424 1.00 0.00 TIP3 H +ATOM 30648 OH2 TIP3 2128 30.947 14.233 35.038 1.00 0.00 TIP3 O +ATOM 30649 H1 TIP3 2128 30.230 13.765 34.569 1.00 0.00 TIP3 H +ATOM 30650 H2 TIP3 2128 31.118 14.946 34.382 1.00 0.00 TIP3 H +ATOM 30651 OH2 TIP3 2129 34.960 15.104 21.931 1.00 0.00 TIP3 O +ATOM 30652 H1 TIP3 2129 35.622 15.788 21.717 1.00 0.00 TIP3 H +ATOM 30653 H2 TIP3 2129 34.234 15.695 22.227 1.00 0.00 TIP3 H +ATOM 30654 OH2 TIP3 2130 19.000 1.486 34.460 1.00 0.00 TIP3 O +ATOM 30655 H1 TIP3 2130 18.095 1.841 34.461 1.00 0.00 TIP3 H +ATOM 30656 H2 TIP3 2130 18.896 0.645 34.937 1.00 0.00 TIP3 H +ATOM 30657 OH2 TIP3 2131 31.267 9.340 23.891 1.00 0.00 TIP3 O +ATOM 30658 H1 TIP3 2131 30.979 8.572 24.430 1.00 0.00 TIP3 H +ATOM 30659 H2 TIP3 2131 32.202 9.388 24.116 1.00 0.00 TIP3 H +ATOM 30660 OH2 TIP3 2132 18.573 13.221 32.914 1.00 0.00 TIP3 O +ATOM 30661 H1 TIP3 2132 18.956 12.336 32.863 1.00 0.00 TIP3 H +ATOM 30662 H2 TIP3 2132 18.929 13.569 33.732 1.00 0.00 TIP3 H +ATOM 30663 OH2 TIP3 2133 24.628 11.826 20.222 1.00 0.00 TIP3 O +ATOM 30664 H1 TIP3 2133 24.840 11.087 19.647 1.00 0.00 TIP3 H +ATOM 30665 H2 TIP3 2133 24.133 11.440 20.963 1.00 0.00 TIP3 H +ATOM 30666 OH2 TIP3 2134 23.367 11.252 22.629 1.00 0.00 TIP3 O +ATOM 30667 H1 TIP3 2134 23.621 10.843 23.455 1.00 0.00 TIP3 H +ATOM 30668 H2 TIP3 2134 23.407 12.218 22.828 1.00 0.00 TIP3 H +ATOM 30669 OH2 TIP3 2135 27.711 1.277 33.458 1.00 0.00 TIP3 O +ATOM 30670 H1 TIP3 2135 28.484 1.357 34.059 1.00 0.00 TIP3 H +ATOM 30671 H2 TIP3 2135 27.385 0.391 33.708 1.00 0.00 TIP3 H +ATOM 30672 OH2 TIP3 2136 28.423 0.928 24.598 1.00 0.00 TIP3 O +ATOM 30673 H1 TIP3 2136 28.724 1.253 23.733 1.00 0.00 TIP3 H +ATOM 30674 H2 TIP3 2136 29.053 1.341 25.208 1.00 0.00 TIP3 H +ATOM 30675 OH2 TIP3 2137 26.226 13.050 23.299 1.00 0.00 TIP3 O +ATOM 30676 H1 TIP3 2137 25.374 13.501 23.435 1.00 0.00 TIP3 H +ATOM 30677 H2 TIP3 2137 26.632 13.542 22.571 1.00 0.00 TIP3 H +ATOM 30678 OH2 TIP3 2138 25.585 2.676 25.268 1.00 0.00 TIP3 O +ATOM 30679 H1 TIP3 2138 26.431 3.158 25.359 1.00 0.00 TIP3 H +ATOM 30680 H2 TIP3 2138 25.398 2.414 26.192 1.00 0.00 TIP3 H +ATOM 30681 OH2 TIP3 2139 26.427 3.681 34.466 1.00 0.00 TIP3 O +ATOM 30682 H1 TIP3 2139 26.275 4.106 35.332 1.00 0.00 TIP3 H +ATOM 30683 H2 TIP3 2139 26.937 2.876 34.674 1.00 0.00 TIP3 H +ATOM 30684 OH2 TIP3 2140 26.459 -0.310 26.158 1.00 0.00 TIP3 O +ATOM 30685 H1 TIP3 2140 26.230 0.259 26.913 1.00 0.00 TIP3 H +ATOM 30686 H2 TIP3 2140 27.253 0.162 25.805 1.00 0.00 TIP3 H +ATOM 30687 OH2 TIP3 2141 23.586 14.026 23.379 1.00 0.00 TIP3 O +ATOM 30688 H1 TIP3 2141 23.722 14.849 22.850 1.00 0.00 TIP3 H +ATOM 30689 H2 TIP3 2141 23.353 14.399 24.253 1.00 0.00 TIP3 H +ATOM 30690 OH2 TIP3 2142 32.404 2.222 34.887 1.00 0.00 TIP3 O +ATOM 30691 H1 TIP3 2142 31.600 1.817 35.277 1.00 0.00 TIP3 H +ATOM 30692 H2 TIP3 2142 32.785 1.418 34.510 1.00 0.00 TIP3 H +ATOM 30693 OH2 TIP3 2143 31.053 5.247 29.374 1.00 0.00 TIP3 O +ATOM 30694 H1 TIP3 2143 30.223 4.828 29.091 1.00 0.00 TIP3 H +ATOM 30695 H2 TIP3 2143 31.491 4.584 29.952 1.00 0.00 TIP3 H +ATOM 30696 OH2 TIP3 2144 32.100 14.542 31.025 1.00 0.00 TIP3 O +ATOM 30697 H1 TIP3 2144 32.015 15.207 30.309 1.00 0.00 TIP3 H +ATOM 30698 H2 TIP3 2144 33.066 14.587 31.199 1.00 0.00 TIP3 H +ATOM 30699 OH2 TIP3 2145 19.574 -1.342 29.859 1.00 0.00 TIP3 O +ATOM 30700 H1 TIP3 2145 19.415 -1.364 28.889 1.00 0.00 TIP3 H +ATOM 30701 H2 TIP3 2145 19.202 -2.214 30.117 1.00 0.00 TIP3 H +ATOM 30702 OH2 TIP3 2146 17.579 16.048 37.149 1.00 0.00 TIP3 O +ATOM 30703 H1 TIP3 2146 18.120 15.797 37.933 1.00 0.00 TIP3 H +ATOM 30704 H2 TIP3 2146 16.948 15.335 36.971 1.00 0.00 TIP3 H +ATOM 30705 OH2 TIP3 2147 22.407 14.104 38.835 1.00 0.00 TIP3 O +ATOM 30706 H1 TIP3 2147 23.194 13.674 39.217 1.00 0.00 TIP3 H +ATOM 30707 H2 TIP3 2147 22.482 13.846 37.897 1.00 0.00 TIP3 H +ATOM 30708 OH2 TIP3 2148 28.917 12.545 37.644 1.00 0.00 TIP3 O +ATOM 30709 H1 TIP3 2148 28.600 11.667 37.951 1.00 0.00 TIP3 H +ATOM 30710 H2 TIP3 2148 29.698 12.670 38.223 1.00 0.00 TIP3 H +ATOM 30711 OH2 TIP3 2149 17.615 8.946 38.266 1.00 0.00 TIP3 O +ATOM 30712 H1 TIP3 2149 17.839 8.058 37.908 1.00 0.00 TIP3 H +ATOM 30713 H2 TIP3 2149 16.959 9.236 37.592 1.00 0.00 TIP3 H +ATOM 30714 OH2 TIP3 2150 24.426 8.966 37.630 1.00 0.00 TIP3 O +ATOM 30715 H1 TIP3 2150 24.061 9.327 36.794 1.00 0.00 TIP3 H +ATOM 30716 H2 TIP3 2150 24.383 7.990 37.499 1.00 0.00 TIP3 H +ATOM 30717 OH2 TIP3 2151 27.460 10.349 20.040 1.00 0.00 TIP3 O +ATOM 30718 H1 TIP3 2151 27.238 10.631 20.949 1.00 0.00 TIP3 H +ATOM 30719 H2 TIP3 2151 27.226 9.429 19.992 1.00 0.00 TIP3 H +ATOM 30720 OH2 TIP3 2152 30.077 8.831 35.178 1.00 0.00 TIP3 O +ATOM 30721 H1 TIP3 2152 30.882 9.382 35.053 1.00 0.00 TIP3 H +ATOM 30722 H2 TIP3 2152 29.402 9.526 35.089 1.00 0.00 TIP3 H +ATOM 30723 OH2 TIP3 2153 18.592 6.259 37.702 1.00 0.00 TIP3 O +ATOM 30724 H1 TIP3 2153 19.011 5.396 37.563 1.00 0.00 TIP3 H +ATOM 30725 H2 TIP3 2153 18.401 6.238 38.652 1.00 0.00 TIP3 H +ATOM 30726 OH2 TIP3 2154 22.480 5.142 35.007 1.00 0.00 TIP3 O +ATOM 30727 H1 TIP3 2154 21.891 5.867 35.269 1.00 0.00 TIP3 H +ATOM 30728 H2 TIP3 2154 22.871 5.538 34.213 1.00 0.00 TIP3 H +ATOM 30729 OH2 TIP3 2155 27.531 8.145 38.006 1.00 0.00 TIP3 O +ATOM 30730 H1 TIP3 2155 28.471 7.920 37.905 1.00 0.00 TIP3 H +ATOM 30731 H2 TIP3 2155 27.003 7.382 38.272 1.00 0.00 TIP3 H +ATOM 30732 OH2 TIP3 2156 22.927 2.516 36.038 1.00 0.00 TIP3 O +ATOM 30733 H1 TIP3 2156 23.022 1.838 35.342 1.00 0.00 TIP3 H +ATOM 30734 H2 TIP3 2156 22.836 3.344 35.524 1.00 0.00 TIP3 H +ATOM 30735 OH2 TIP3 2157 23.318 0.961 33.620 1.00 0.00 TIP3 O +ATOM 30736 H1 TIP3 2157 23.781 1.340 32.859 1.00 0.00 TIP3 H +ATOM 30737 H2 TIP3 2157 22.407 0.851 33.261 1.00 0.00 TIP3 H +ATOM 30738 OH2 TIP3 2158 24.805 6.418 33.820 1.00 0.00 TIP3 O +ATOM 30739 H1 TIP3 2158 25.617 6.349 33.326 1.00 0.00 TIP3 H +ATOM 30740 H2 TIP3 2158 24.421 7.265 33.511 1.00 0.00 TIP3 H +ATOM 30741 OH2 TIP3 2159 29.294 4.140 38.836 1.00 0.00 TIP3 O +ATOM 30742 H1 TIP3 2159 29.451 3.184 38.682 1.00 0.00 TIP3 H +ATOM 30743 H2 TIP3 2159 30.216 4.455 38.780 1.00 0.00 TIP3 H +ATOM 30744 OH2 TIP3 2160 30.565 7.045 37.112 1.00 0.00 TIP3 O +ATOM 30745 H1 TIP3 2160 30.329 7.680 36.389 1.00 0.00 TIP3 H +ATOM 30746 H2 TIP3 2160 31.510 6.904 36.847 1.00 0.00 TIP3 H +ATOM 30747 OH2 TIP3 2161 21.369 3.780 37.971 1.00 0.00 TIP3 O +ATOM 30748 H1 TIP3 2161 20.593 3.200 37.839 1.00 0.00 TIP3 H +ATOM 30749 H2 TIP3 2161 22.000 3.398 37.337 1.00 0.00 TIP3 H +ATOM 30750 OH2 TIP3 2162 24.093 -1.639 34.026 1.00 0.00 TIP3 O +ATOM 30751 H1 TIP3 2162 23.881 -0.685 33.920 1.00 0.00 TIP3 H +ATOM 30752 H2 TIP3 2162 23.371 -2.033 33.501 1.00 0.00 TIP3 H +ATOM 30753 OH2 TIP3 2163 25.351 2.712 37.689 1.00 0.00 TIP3 O +ATOM 30754 H1 TIP3 2163 25.000 2.379 38.546 1.00 0.00 TIP3 H +ATOM 30755 H2 TIP3 2163 24.611 2.477 37.104 1.00 0.00 TIP3 H +ATOM 30756 OH2 TIP3 2164 28.063 1.933 36.847 1.00 0.00 TIP3 O +ATOM 30757 H1 TIP3 2164 27.105 1.820 36.866 1.00 0.00 TIP3 H +ATOM 30758 H2 TIP3 2164 28.391 1.179 37.393 1.00 0.00 TIP3 H +ATOM 30759 OH2 TIP3 2165 29.415 0.426 38.664 1.00 0.00 TIP3 O +ATOM 30760 H1 TIP3 2165 29.683 -0.514 38.609 1.00 0.00 TIP3 H +ATOM 30761 H2 TIP3 2165 29.480 0.657 39.602 1.00 0.00 TIP3 H +ATOM 30762 OH2 TIP3 2166 19.432 1.746 37.775 1.00 0.00 TIP3 O +ATOM 30763 H1 TIP3 2166 19.636 0.991 37.193 1.00 0.00 TIP3 H +ATOM 30764 H2 TIP3 2166 19.305 1.307 38.639 1.00 0.00 TIP3 H +ATOM 30765 OH2 TIP3 2167 24.304 -2.253 36.727 1.00 0.00 TIP3 O +ATOM 30766 H1 TIP3 2167 25.015 -2.919 36.675 1.00 0.00 TIP3 H +ATOM 30767 H2 TIP3 2167 24.172 -2.127 35.765 1.00 0.00 TIP3 H +ATOM 30768 OH2 TIP3 2168 24.698 -0.593 38.817 1.00 0.00 TIP3 O +ATOM 30769 H1 TIP3 2168 24.477 -1.108 38.003 1.00 0.00 TIP3 H +ATOM 30770 H2 TIP3 2168 24.120 0.193 38.741 1.00 0.00 TIP3 H +ATOM 30771 OH2 TIP3 2169 24.133 16.280 21.990 1.00 0.00 TIP3 O +ATOM 30772 H1 TIP3 2169 25.099 16.387 22.081 1.00 0.00 TIP3 H +ATOM 30773 H2 TIP3 2169 23.997 16.883 21.269 1.00 0.00 TIP3 H +ATOM 30774 OH2 TIP3 2170 34.767 15.162 31.214 1.00 0.00 TIP3 O +ATOM 30775 H1 TIP3 2170 34.850 15.276 32.171 1.00 0.00 TIP3 H +ATOM 30776 H2 TIP3 2170 35.510 15.710 30.922 1.00 0.00 TIP3 H +ATOM 30777 OH2 TIP3 2171 34.369 14.759 34.204 1.00 0.00 TIP3 O +ATOM 30778 H1 TIP3 2171 33.916 13.993 33.795 1.00 0.00 TIP3 H +ATOM 30779 H2 TIP3 2171 34.856 14.302 34.912 1.00 0.00 TIP3 H +ATOM 30780 OH2 TIP3 2172 32.892 10.477 38.894 1.00 0.00 TIP3 O +ATOM 30781 H1 TIP3 2172 31.970 10.489 39.212 1.00 0.00 TIP3 H +ATOM 30782 H2 TIP3 2172 33.254 11.301 39.268 1.00 0.00 TIP3 H +ATOM 30783 OH2 TIP3 2173 34.166 8.753 24.275 1.00 0.00 TIP3 O +ATOM 30784 H1 TIP3 2173 35.005 9.195 24.518 1.00 0.00 TIP3 H +ATOM 30785 H2 TIP3 2173 34.141 8.092 25.002 1.00 0.00 TIP3 H +ATOM 30786 OH2 TIP3 2174 34.471 6.873 26.141 1.00 0.00 TIP3 O +ATOM 30787 H1 TIP3 2174 33.712 6.415 26.562 1.00 0.00 TIP3 H +ATOM 30788 H2 TIP3 2174 35.079 7.038 26.889 1.00 0.00 TIP3 H +ATOM 30789 OH2 TIP3 2175 34.303 9.592 31.162 1.00 0.00 TIP3 O +ATOM 30790 H1 TIP3 2175 35.101 9.168 30.795 1.00 0.00 TIP3 H +ATOM 30791 H2 TIP3 2175 34.469 10.540 30.995 1.00 0.00 TIP3 H +ATOM 30792 OH2 TIP3 2176 32.849 12.480 33.430 1.00 0.00 TIP3 O +ATOM 30793 H1 TIP3 2176 32.166 12.842 34.017 1.00 0.00 TIP3 H +ATOM 30794 H2 TIP3 2176 32.305 12.113 32.705 1.00 0.00 TIP3 H +ATOM 30795 OH2 TIP3 2177 34.881 6.790 22.508 1.00 0.00 TIP3 O +ATOM 30796 H1 TIP3 2177 34.231 7.101 21.889 1.00 0.00 TIP3 H +ATOM 30797 H2 TIP3 2177 34.729 7.392 23.262 1.00 0.00 TIP3 H +ATOM 30798 OH2 TIP3 2178 32.356 5.330 26.795 1.00 0.00 TIP3 O +ATOM 30799 H1 TIP3 2178 32.129 4.398 26.675 1.00 0.00 TIP3 H +ATOM 30800 H2 TIP3 2178 32.001 5.538 27.684 1.00 0.00 TIP3 H +ATOM 30801 OH2 TIP3 2179 17.338 7.448 30.800 1.00 0.00 TIP3 O +ATOM 30802 H1 TIP3 2179 17.490 7.371 29.830 1.00 0.00 TIP3 H +ATOM 30803 H2 TIP3 2179 18.236 7.253 31.143 1.00 0.00 TIP3 H +ATOM 30804 OH2 TIP3 2180 33.147 7.297 36.514 1.00 0.00 TIP3 O +ATOM 30805 H1 TIP3 2180 33.779 6.545 36.577 1.00 0.00 TIP3 H +ATOM 30806 H2 TIP3 2180 33.754 8.071 36.446 1.00 0.00 TIP3 H +ATOM 30807 OH2 TIP3 2181 34.712 5.168 36.986 1.00 0.00 TIP3 O +ATOM 30808 H1 TIP3 2181 33.832 4.751 36.944 1.00 0.00 TIP3 H +ATOM 30809 H2 TIP3 2181 35.302 4.390 37.028 1.00 0.00 TIP3 H +ATOM 30810 OH2 TIP3 2182 32.027 2.938 25.316 1.00 0.00 TIP3 O +ATOM 30811 H1 TIP3 2182 32.264 1.974 25.328 1.00 0.00 TIP3 H +ATOM 30812 H2 TIP3 2182 32.797 3.305 24.862 1.00 0.00 TIP3 H +ATOM 30813 OH2 TIP3 2183 32.618 3.518 30.757 1.00 0.00 TIP3 O +ATOM 30814 H1 TIP3 2183 33.532 3.864 30.870 1.00 0.00 TIP3 H +ATOM 30815 H2 TIP3 2183 32.377 3.629 31.713 1.00 0.00 TIP3 H +ATOM 30816 OH2 TIP3 2184 32.663 4.296 33.182 1.00 0.00 TIP3 O +ATOM 30817 H1 TIP3 2184 31.878 4.440 33.750 1.00 0.00 TIP3 H +ATOM 30818 H2 TIP3 2184 33.154 5.142 33.229 1.00 0.00 TIP3 H +ATOM 30819 OH2 TIP3 2185 16.999 2.724 36.976 1.00 0.00 TIP3 O +ATOM 30820 H1 TIP3 2185 17.930 2.515 37.196 1.00 0.00 TIP3 H +ATOM 30821 H2 TIP3 2185 16.525 1.903 37.227 1.00 0.00 TIP3 H +ATOM 30822 OH2 TIP3 2186 35.017 -1.878 38.740 1.00 0.00 TIP3 O +ATOM 30823 H1 TIP3 2186 35.370 -2.420 38.023 1.00 0.00 TIP3 H +ATOM 30824 H2 TIP3 2186 35.056 -0.981 38.327 1.00 0.00 TIP3 H +ATOM 30825 OH2 TIP3 2187 32.601 0.250 25.274 1.00 0.00 TIP3 O +ATOM 30826 H1 TIP3 2187 32.882 -0.222 26.084 1.00 0.00 TIP3 H +ATOM 30827 H2 TIP3 2187 32.059 -0.447 24.835 1.00 0.00 TIP3 H +ATOM 30828 OH2 TIP3 2188 18.190 1.059 29.854 1.00 0.00 TIP3 O +ATOM 30829 H1 TIP3 2188 18.617 0.209 30.088 1.00 0.00 TIP3 H +ATOM 30830 H2 TIP3 2188 18.776 1.717 30.251 1.00 0.00 TIP3 H +ATOM 30831 OH2 TIP3 2189 16.462 4.062 30.855 1.00 0.00 TIP3 O +ATOM 30832 H1 TIP3 2189 17.000 3.802 30.088 1.00 0.00 TIP3 H +ATOM 30833 H2 TIP3 2189 16.954 4.850 31.127 1.00 0.00 TIP3 H +ATOM 30834 OH2 TIP3 2190 34.542 0.324 36.961 1.00 0.00 TIP3 O +ATOM 30835 H1 TIP3 2190 33.601 0.568 37.077 1.00 0.00 TIP3 H +ATOM 30836 H2 TIP3 2190 34.456 -0.223 36.170 1.00 0.00 TIP3 H +ATOM 30837 OH2 TIP3 2191 34.649 0.239 21.934 1.00 0.00 TIP3 O +ATOM 30838 H1 TIP3 2191 34.841 -0.381 21.219 1.00 0.00 TIP3 H +ATOM 30839 H2 TIP3 2191 35.130 1.031 21.698 1.00 0.00 TIP3 H +ATOM 30840 OH2 TIP3 2192 31.524 15.282 26.843 1.00 0.00 TIP3 O +ATOM 30841 H1 TIP3 2192 32.238 14.959 26.272 1.00 0.00 TIP3 H +ATOM 30842 H2 TIP3 2192 32.010 15.757 27.533 1.00 0.00 TIP3 H +ATOM 30843 OH2 TIP3 2193 16.783 -1.041 33.225 1.00 0.00 TIP3 O +ATOM 30844 H1 TIP3 2193 16.108 -1.251 33.895 1.00 0.00 TIP3 H +ATOM 30845 H2 TIP3 2193 16.305 -0.393 32.667 1.00 0.00 TIP3 H +ATOM 30846 OH2 TIP3 2194 19.113 11.609 37.395 1.00 0.00 TIP3 O +ATOM 30847 H1 TIP3 2194 18.320 11.727 36.827 1.00 0.00 TIP3 H +ATOM 30848 H2 TIP3 2194 18.873 11.741 38.318 1.00 0.00 TIP3 H +ATOM 30849 OH2 TIP3 2195 21.868 13.191 33.681 1.00 0.00 TIP3 O +ATOM 30850 H1 TIP3 2195 21.594 14.063 33.354 1.00 0.00 TIP3 H +ATOM 30851 H2 TIP3 2195 22.809 13.231 33.402 1.00 0.00 TIP3 H +ATOM 30852 OH2 TIP3 2196 26.232 14.582 36.552 1.00 0.00 TIP3 O +ATOM 30853 H1 TIP3 2196 26.340 14.230 37.462 1.00 0.00 TIP3 H +ATOM 30854 H2 TIP3 2196 27.141 14.894 36.337 1.00 0.00 TIP3 H +ATOM 30855 OH2 TIP3 2197 28.508 15.860 35.849 1.00 0.00 TIP3 O +ATOM 30856 H1 TIP3 2197 29.257 15.290 35.639 1.00 0.00 TIP3 H +ATOM 30857 H2 TIP3 2197 28.858 16.305 36.660 1.00 0.00 TIP3 H +ATOM 30858 OH2 TIP3 2198 33.670 -1.555 34.928 1.00 0.00 TIP3 O +ATOM 30859 H1 TIP3 2198 32.756 -1.280 34.742 1.00 0.00 TIP3 H +ATOM 30860 H2 TIP3 2198 33.720 -2.441 34.495 1.00 0.00 TIP3 H +ATOM 30861 OH2 TIP3 2199 19.315 16.345 33.666 1.00 0.00 TIP3 O +ATOM 30862 H1 TIP3 2199 18.628 16.894 33.247 1.00 0.00 TIP3 H +ATOM 30863 H2 TIP3 2199 19.033 16.339 34.582 1.00 0.00 TIP3 H +ATOM 30864 OH2 TIP3 2200 21.829 16.035 32.744 1.00 0.00 TIP3 O +ATOM 30865 H1 TIP3 2200 20.908 16.141 33.082 1.00 0.00 TIP3 H +ATOM 30866 H2 TIP3 2200 21.766 16.573 31.941 1.00 0.00 TIP3 H +ATOM 30867 OH2 TIP3 2201 26.437 15.860 31.970 1.00 0.00 TIP3 O +ATOM 30868 H1 TIP3 2201 26.077 16.416 31.255 1.00 0.00 TIP3 H +ATOM 30869 H2 TIP3 2201 26.633 16.528 32.663 1.00 0.00 TIP3 H +ATOM 30870 OH2 TIP3 2202 28.750 14.636 32.985 1.00 0.00 TIP3 O +ATOM 30871 H1 TIP3 2202 27.943 14.967 32.550 1.00 0.00 TIP3 H +ATOM 30872 H2 TIP3 2202 29.301 15.430 32.882 1.00 0.00 TIP3 H +ATOM 30873 OH2 TIP3 2203 31.332 16.215 33.124 1.00 0.00 TIP3 O +ATOM 30874 H1 TIP3 2203 31.350 17.180 32.912 1.00 0.00 TIP3 H +ATOM 30875 H2 TIP3 2203 31.563 15.848 32.248 1.00 0.00 TIP3 H +ATOM 30876 OH2 TIP3 2204 18.815 15.060 30.617 1.00 0.00 TIP3 O +ATOM 30877 H1 TIP3 2204 18.674 14.591 31.466 1.00 0.00 TIP3 H +ATOM 30878 H2 TIP3 2204 19.592 14.629 30.209 1.00 0.00 TIP3 H +ATOM 30879 OH2 TIP3 2205 20.866 13.767 29.214 1.00 0.00 TIP3 O +ATOM 30880 H1 TIP3 2205 20.712 12.841 29.470 1.00 0.00 TIP3 H +ATOM 30881 H2 TIP3 2205 21.691 13.957 29.700 1.00 0.00 TIP3 H +ATOM 30882 OH2 TIP3 2206 23.502 14.187 30.116 1.00 0.00 TIP3 O +ATOM 30883 H1 TIP3 2206 23.640 13.252 29.882 1.00 0.00 TIP3 H +ATOM 30884 H2 TIP3 2206 23.522 14.159 31.089 1.00 0.00 TIP3 H +ATOM 30885 OH2 TIP3 2207 26.916 -0.130 29.255 1.00 0.00 TIP3 O +ATOM 30886 H1 TIP3 2207 26.253 -0.767 29.582 1.00 0.00 TIP3 H +ATOM 30887 H2 TIP3 2207 27.472 -0.703 28.708 1.00 0.00 TIP3 H +ATOM 30888 OH2 TIP3 2208 32.043 -2.063 29.328 1.00 0.00 TIP3 O +ATOM 30889 H1 TIP3 2208 32.635 -1.511 28.765 1.00 0.00 TIP3 H +ATOM 30890 H2 TIP3 2208 31.147 -1.744 29.091 1.00 0.00 TIP3 H +ATOM 30891 OH2 TIP3 2209 33.764 -0.780 27.619 1.00 0.00 TIP3 O +ATOM 30892 H1 TIP3 2209 34.340 -1.431 27.151 1.00 0.00 TIP3 H +ATOM 30893 H2 TIP3 2209 34.357 -0.004 27.692 1.00 0.00 TIP3 H +ATOM 30894 OH2 TIP3 2210 19.301 -1.479 27.129 1.00 0.00 TIP3 O +ATOM 30895 H1 TIP3 2210 18.492 -1.687 26.637 1.00 0.00 TIP3 H +ATOM 30896 H2 TIP3 2210 19.765 -2.335 27.040 1.00 0.00 TIP3 H +ATOM 30897 OH2 TIP3 2211 23.813 -1.727 26.871 1.00 0.00 TIP3 O +ATOM 30898 H1 TIP3 2211 24.650 -1.241 26.807 1.00 0.00 TIP3 H +ATOM 30899 H2 TIP3 2211 23.696 -1.745 27.822 1.00 0.00 TIP3 H +ATOM 30900 OH2 TIP3 2212 29.550 -1.495 28.466 1.00 0.00 TIP3 O +ATOM 30901 H1 TIP3 2212 29.480 -1.489 27.506 1.00 0.00 TIP3 H +ATOM 30902 H2 TIP3 2212 29.117 -2.365 28.696 1.00 0.00 TIP3 H +ATOM 30903 OH2 TIP3 2213 30.733 -1.513 24.118 1.00 0.00 TIP3 O +ATOM 30904 H1 TIP3 2213 29.970 -0.926 24.056 1.00 0.00 TIP3 H +ATOM 30905 H2 TIP3 2213 30.334 -2.359 24.437 1.00 0.00 TIP3 H +ATOM 30906 OH2 TIP3 2214 24.820 0.486 23.801 1.00 0.00 TIP3 O +ATOM 30907 H1 TIP3 2214 25.187 -0.096 24.482 1.00 0.00 TIP3 H +ATOM 30908 H2 TIP3 2214 25.041 1.349 24.209 1.00 0.00 TIP3 H +ATOM 30909 OH2 TIP3 2215 33.518 15.037 24.919 1.00 0.00 TIP3 O +ATOM 30910 H1 TIP3 2215 33.314 14.251 24.364 1.00 0.00 TIP3 H +ATOM 30911 H2 TIP3 2215 33.435 15.773 24.274 1.00 0.00 TIP3 H +ATOM 30912 OH2 TIP3 2216 19.180 -0.911 36.611 1.00 0.00 TIP3 O +ATOM 30913 H1 TIP3 2216 18.743 -1.735 36.916 1.00 0.00 TIP3 H +ATOM 30914 H2 TIP3 2216 20.079 -1.006 37.006 1.00 0.00 TIP3 H +ATOM 30915 OH2 TIP3 2217 21.180 -1.540 38.294 1.00 0.00 TIP3 O +ATOM 30916 H1 TIP3 2217 22.044 -1.882 37.996 1.00 0.00 TIP3 H +ATOM 30917 H2 TIP3 2217 20.770 -2.360 38.632 1.00 0.00 TIP3 H +ATOM 30918 OH2 TIP3 2218 19.815 15.268 20.831 1.00 0.00 TIP3 O +ATOM 30919 H1 TIP3 2218 19.442 15.392 21.713 1.00 0.00 TIP3 H +ATOM 30920 H2 TIP3 2218 20.423 14.529 20.980 1.00 0.00 TIP3 H +ATOM 30921 OH2 TIP3 2219 29.529 -2.271 38.436 1.00 0.00 TIP3 O +ATOM 30922 H1 TIP3 2219 29.758 -2.765 39.246 1.00 0.00 TIP3 H +ATOM 30923 H2 TIP3 2219 30.421 -2.238 38.018 1.00 0.00 TIP3 H +ATOM 30924 OH2 TIP3 2220 32.778 13.789 36.979 1.00 0.00 TIP3 O +ATOM 30925 H1 TIP3 2220 31.992 13.677 36.402 1.00 0.00 TIP3 H +ATOM 30926 H2 TIP3 2220 32.661 14.733 37.204 1.00 0.00 TIP3 H +ATOM 30927 OH2 TIP3 2221 38.411 6.635 32.031 1.00 0.00 TIP3 O +ATOM 30928 H1 TIP3 2221 38.523 5.869 32.641 1.00 0.00 TIP3 H +ATOM 30929 H2 TIP3 2221 39.243 7.094 32.201 1.00 0.00 TIP3 H +ATOM 30930 OH2 TIP3 2222 39.075 10.651 30.776 1.00 0.00 TIP3 O +ATOM 30931 H1 TIP3 2222 38.970 9.903 30.155 1.00 0.00 TIP3 H +ATOM 30932 H2 TIP3 2222 39.993 10.898 30.590 1.00 0.00 TIP3 H +ATOM 30933 OH2 TIP3 2223 35.908 4.482 26.010 1.00 0.00 TIP3 O +ATOM 30934 H1 TIP3 2223 35.609 5.412 25.941 1.00 0.00 TIP3 H +ATOM 30935 H2 TIP3 2223 35.390 4.055 25.314 1.00 0.00 TIP3 H +ATOM 30936 OH2 TIP3 2224 36.719 6.788 28.144 1.00 0.00 TIP3 O +ATOM 30937 H1 TIP3 2224 37.052 6.002 28.618 1.00 0.00 TIP3 H +ATOM 30938 H2 TIP3 2224 37.436 6.942 27.508 1.00 0.00 TIP3 H +ATOM 30939 OH2 TIP3 2225 37.308 4.191 29.183 1.00 0.00 TIP3 O +ATOM 30940 H1 TIP3 2225 38.023 3.748 29.686 1.00 0.00 TIP3 H +ATOM 30941 H2 TIP3 2225 37.597 3.934 28.287 1.00 0.00 TIP3 H +ATOM 30942 OH2 TIP3 2226 40.150 1.544 32.766 1.00 0.00 TIP3 O +ATOM 30943 H1 TIP3 2226 39.687 1.368 31.915 1.00 0.00 TIP3 H +ATOM 30944 H2 TIP3 2226 39.379 1.198 33.266 1.00 0.00 TIP3 H +ATOM 30945 OH2 TIP3 2227 39.060 2.359 30.334 1.00 0.00 TIP3 O +ATOM 30946 H1 TIP3 2227 39.530 2.992 30.942 1.00 0.00 TIP3 H +ATOM 30947 H2 TIP3 2227 39.754 2.084 29.716 1.00 0.00 TIP3 H +ATOM 30948 OH2 TIP3 2228 36.631 10.039 24.340 1.00 0.00 TIP3 O +ATOM 30949 H1 TIP3 2228 36.524 10.390 23.449 1.00 0.00 TIP3 H +ATOM 30950 H2 TIP3 2228 36.778 10.854 24.874 1.00 0.00 TIP3 H +ATOM 30951 OH2 TIP3 2229 38.880 7.036 34.769 1.00 0.00 TIP3 O +ATOM 30952 H1 TIP3 2229 39.071 7.689 35.478 1.00 0.00 TIP3 H +ATOM 30953 H2 TIP3 2229 37.948 7.229 34.604 1.00 0.00 TIP3 H +ATOM 30954 OH2 TIP3 2230 39.905 6.886 24.960 1.00 0.00 TIP3 O +ATOM 30955 H1 TIP3 2230 39.656 7.640 24.387 1.00 0.00 TIP3 H +ATOM 30956 H2 TIP3 2230 39.228 6.252 24.704 1.00 0.00 TIP3 H +ATOM 30957 OH2 TIP3 2231 35.943 9.222 33.881 1.00 0.00 TIP3 O +ATOM 30958 H1 TIP3 2231 35.536 9.141 33.001 1.00 0.00 TIP3 H +ATOM 30959 H2 TIP3 2231 36.113 8.273 34.067 1.00 0.00 TIP3 H +ATOM 30960 OH2 TIP3 2232 35.828 11.934 30.623 1.00 0.00 TIP3 O +ATOM 30961 H1 TIP3 2232 36.785 11.812 30.620 1.00 0.00 TIP3 H +ATOM 30962 H2 TIP3 2232 35.719 12.770 31.093 1.00 0.00 TIP3 H +ATOM 30963 OH2 TIP3 2233 38.976 14.391 26.870 1.00 0.00 TIP3 O +ATOM 30964 H1 TIP3 2233 38.936 14.254 27.826 1.00 0.00 TIP3 H +ATOM 30965 H2 TIP3 2233 38.051 14.382 26.596 1.00 0.00 TIP3 H +ATOM 30966 OH2 TIP3 2234 38.272 10.578 34.783 1.00 0.00 TIP3 O +ATOM 30967 H1 TIP3 2234 38.571 10.159 35.616 1.00 0.00 TIP3 H +ATOM 30968 H2 TIP3 2234 37.467 10.079 34.555 1.00 0.00 TIP3 H +ATOM 30969 OH2 TIP3 2235 38.560 4.261 33.697 1.00 0.00 TIP3 O +ATOM 30970 H1 TIP3 2235 38.774 4.548 34.589 1.00 0.00 TIP3 H +ATOM 30971 H2 TIP3 2235 38.341 3.324 33.853 1.00 0.00 TIP3 H +ATOM 30972 OH2 TIP3 2236 35.423 1.306 27.503 1.00 0.00 TIP3 O +ATOM 30973 H1 TIP3 2236 36.061 1.182 28.262 1.00 0.00 TIP3 H +ATOM 30974 H2 TIP3 2236 35.883 0.843 26.783 1.00 0.00 TIP3 H +ATOM 30975 OH2 TIP3 2237 38.302 3.276 26.743 1.00 0.00 TIP3 O +ATOM 30976 H1 TIP3 2237 37.462 3.382 26.269 1.00 0.00 TIP3 H +ATOM 30977 H2 TIP3 2237 38.658 2.411 26.477 1.00 0.00 TIP3 H +ATOM 30978 OH2 TIP3 2238 38.834 8.870 36.763 1.00 0.00 TIP3 O +ATOM 30979 H1 TIP3 2238 39.441 9.243 37.424 1.00 0.00 TIP3 H +ATOM 30980 H2 TIP3 2238 38.095 9.034 37.387 1.00 0.00 TIP3 H +ATOM 30981 OH2 TIP3 2239 -40.706 0.432 26.209 1.00 0.00 TIP3 O +ATOM 30982 H1 TIP3 2239 -40.872 -0.525 26.398 1.00 0.00 TIP3 H +ATOM 30983 H2 TIP3 2239 -39.787 0.369 25.897 1.00 0.00 TIP3 H +ATOM 30984 OH2 TIP3 2240 39.051 8.299 29.437 1.00 0.00 TIP3 O +ATOM 30985 H1 TIP3 2240 39.862 8.321 28.910 1.00 0.00 TIP3 H +ATOM 30986 H2 TIP3 2240 39.199 7.590 30.100 1.00 0.00 TIP3 H +ATOM 30987 OH2 TIP3 2241 36.174 6.813 34.986 1.00 0.00 TIP3 O +ATOM 30988 H1 TIP3 2241 36.418 6.298 35.780 1.00 0.00 TIP3 H +ATOM 30989 H2 TIP3 2241 35.610 6.165 34.516 1.00 0.00 TIP3 H +ATOM 30990 OH2 TIP3 2242 37.430 6.518 21.709 1.00 0.00 TIP3 O +ATOM 30991 H1 TIP3 2242 37.937 7.316 21.961 1.00 0.00 TIP3 H +ATOM 30992 H2 TIP3 2242 36.514 6.850 21.803 1.00 0.00 TIP3 H +ATOM 30993 OH2 TIP3 2243 37.829 1.586 34.667 1.00 0.00 TIP3 O +ATOM 30994 H1 TIP3 2243 36.950 1.859 34.345 1.00 0.00 TIP3 H +ATOM 30995 H2 TIP3 2243 37.675 0.662 34.924 1.00 0.00 TIP3 H +ATOM 30996 OH2 TIP3 2244 37.554 13.277 32.863 1.00 0.00 TIP3 O +ATOM 30997 H1 TIP3 2244 37.707 12.323 32.954 1.00 0.00 TIP3 H +ATOM 30998 H2 TIP3 2244 37.752 13.597 33.751 1.00 0.00 TIP3 H +ATOM 30999 OH2 TIP3 2245 38.819 8.562 23.138 1.00 0.00 TIP3 O +ATOM 31000 H1 TIP3 2245 38.093 8.956 23.662 1.00 0.00 TIP3 H +ATOM 31001 H2 TIP3 2245 39.242 9.354 22.778 1.00 0.00 TIP3 H +ATOM 31002 OH2 TIP3 2246 37.597 3.843 21.130 1.00 0.00 TIP3 O +ATOM 31003 H1 TIP3 2246 37.607 4.821 21.260 1.00 0.00 TIP3 H +ATOM 31004 H2 TIP3 2246 36.724 3.697 20.768 1.00 0.00 TIP3 H +ATOM 31005 OH2 TIP3 2247 38.866 -1.709 29.442 1.00 0.00 TIP3 O +ATOM 31006 H1 TIP3 2247 38.243 -1.306 28.822 1.00 0.00 TIP3 H +ATOM 31007 H2 TIP3 2247 38.234 -2.105 30.098 1.00 0.00 TIP3 H +ATOM 31008 OH2 TIP3 2248 37.248 12.405 25.843 1.00 0.00 TIP3 O +ATOM 31009 H1 TIP3 2248 36.533 13.044 25.954 1.00 0.00 TIP3 H +ATOM 31010 H2 TIP3 2248 37.833 12.926 25.259 1.00 0.00 TIP3 H +ATOM 31011 OH2 TIP3 2249 36.559 15.190 37.285 1.00 0.00 TIP3 O +ATOM 31012 H1 TIP3 2249 37.186 14.987 38.004 1.00 0.00 TIP3 H +ATOM 31013 H2 TIP3 2249 36.192 14.308 37.101 1.00 0.00 TIP3 H +ATOM 31014 OH2 TIP3 2250 36.267 8.817 38.330 1.00 0.00 TIP3 O +ATOM 31015 H1 TIP3 2250 36.699 8.040 37.933 1.00 0.00 TIP3 H +ATOM 31016 H2 TIP3 2250 35.764 9.192 37.593 1.00 0.00 TIP3 H +ATOM 31017 OH2 TIP3 2251 37.456 6.244 37.660 1.00 0.00 TIP3 O +ATOM 31018 H1 TIP3 2251 37.830 5.368 37.531 1.00 0.00 TIP3 H +ATOM 31019 H2 TIP3 2251 37.224 6.207 38.599 1.00 0.00 TIP3 H +ATOM 31020 OH2 TIP3 2252 38.908 1.404 37.758 1.00 0.00 TIP3 O +ATOM 31021 H1 TIP3 2252 38.462 0.895 37.047 1.00 0.00 TIP3 H +ATOM 31022 H2 TIP3 2252 38.167 1.452 38.409 1.00 0.00 TIP3 H +ATOM 31023 OH2 TIP3 2253 35.293 16.246 26.483 1.00 0.00 TIP3 O +ATOM 31024 H1 TIP3 2253 34.634 15.722 25.984 1.00 0.00 TIP3 H +ATOM 31025 H2 TIP3 2253 35.651 15.593 27.110 1.00 0.00 TIP3 H +ATOM 31026 OH2 TIP3 2254 36.127 14.362 28.328 1.00 0.00 TIP3 O +ATOM 31027 H1 TIP3 2254 35.839 13.466 28.526 1.00 0.00 TIP3 H +ATOM 31028 H2 TIP3 2254 36.420 14.699 29.192 1.00 0.00 TIP3 H +ATOM 31029 OH2 TIP3 2255 36.196 7.428 30.826 1.00 0.00 TIP3 O +ATOM 31030 H1 TIP3 2255 36.385 7.351 29.869 1.00 0.00 TIP3 H +ATOM 31031 H2 TIP3 2255 37.096 7.256 31.193 1.00 0.00 TIP3 H +ATOM 31032 OH2 TIP3 2256 35.562 2.713 36.291 1.00 0.00 TIP3 O +ATOM 31033 H1 TIP3 2256 36.428 2.723 36.754 1.00 0.00 TIP3 H +ATOM 31034 H2 TIP3 2256 35.223 2.087 36.980 1.00 0.00 TIP3 H +ATOM 31035 OH2 TIP3 2257 36.898 1.145 29.589 1.00 0.00 TIP3 O +ATOM 31036 H1 TIP3 2257 37.254 0.329 30.021 1.00 0.00 TIP3 H +ATOM 31037 H2 TIP3 2257 37.551 1.685 30.096 1.00 0.00 TIP3 H +ATOM 31038 OH2 TIP3 2258 35.318 4.165 30.794 1.00 0.00 TIP3 O +ATOM 31039 H1 TIP3 2258 36.072 3.885 30.226 1.00 0.00 TIP3 H +ATOM 31040 H2 TIP3 2258 35.797 4.860 31.281 1.00 0.00 TIP3 H +ATOM 31041 OH2 TIP3 2259 35.682 0.363 24.871 1.00 0.00 TIP3 O +ATOM 31042 H1 TIP3 2259 34.722 0.464 24.755 1.00 0.00 TIP3 H +ATOM 31043 H2 TIP3 2259 36.045 0.855 24.152 1.00 0.00 TIP3 H +ATOM 31044 OH2 TIP3 2260 35.574 -1.035 33.316 1.00 0.00 TIP3 O +ATOM 31045 H1 TIP3 2260 34.832 -1.309 33.876 1.00 0.00 TIP3 H +ATOM 31046 H2 TIP3 2260 35.203 -0.435 32.658 1.00 0.00 TIP3 H +ATOM 31047 OH2 TIP3 2261 37.876 12.261 37.325 1.00 0.00 TIP3 O +ATOM 31048 H1 TIP3 2261 37.029 12.271 36.873 1.00 0.00 TIP3 H +ATOM 31049 H2 TIP3 2261 37.655 11.933 38.206 1.00 0.00 TIP3 H +ATOM 31050 OH2 TIP3 2262 38.154 16.417 33.669 1.00 0.00 TIP3 O +ATOM 31051 H1 TIP3 2262 37.404 16.877 33.245 1.00 0.00 TIP3 H +ATOM 31052 H2 TIP3 2262 37.816 16.171 34.535 1.00 0.00 TIP3 H +ATOM 31053 OH2 TIP3 2263 37.487 15.128 30.687 1.00 0.00 TIP3 O +ATOM 31054 H1 TIP3 2263 37.465 14.630 31.531 1.00 0.00 TIP3 H +ATOM 31055 H2 TIP3 2263 38.289 14.723 30.286 1.00 0.00 TIP3 H +ATOM 31056 OH2 TIP3 2264 39.278 13.667 29.525 1.00 0.00 TIP3 O +ATOM 31057 H1 TIP3 2264 39.364 12.703 29.592 1.00 0.00 TIP3 H +ATOM 31058 H2 TIP3 2264 40.182 13.866 29.821 1.00 0.00 TIP3 H +ATOM 31059 OH2 TIP3 2265 37.940 -1.481 26.997 1.00 0.00 TIP3 O +ATOM 31060 H1 TIP3 2265 37.125 -1.839 26.616 1.00 0.00 TIP3 H +ATOM 31061 H2 TIP3 2265 38.513 -2.240 27.196 1.00 0.00 TIP3 H +ATOM 31062 OH2 TIP3 2266 36.850 -1.750 22.737 1.00 0.00 TIP3 O +ATOM 31063 H1 TIP3 2266 37.370 -1.088 22.264 1.00 0.00 TIP3 H +ATOM 31064 H2 TIP3 2266 36.317 -1.257 23.396 1.00 0.00 TIP3 H +ATOM 31065 OH2 TIP3 2267 36.747 14.149 23.830 1.00 0.00 TIP3 O +ATOM 31066 H1 TIP3 2267 36.129 14.296 23.093 1.00 0.00 TIP3 H +ATOM 31067 H2 TIP3 2267 37.074 15.067 23.985 1.00 0.00 TIP3 H +ATOM 31068 OH2 TIP3 2268 38.097 -0.911 36.703 1.00 0.00 TIP3 O +ATOM 31069 H1 TIP3 2268 37.666 -1.735 36.969 1.00 0.00 TIP3 H +ATOM 31070 H2 TIP3 2268 39.040 -1.075 36.839 1.00 0.00 TIP3 H +ATOM 31071 OH2 TIP3 2269 38.640 15.216 20.899 1.00 0.00 TIP3 O +ATOM 31072 H1 TIP3 2269 38.410 15.464 21.804 1.00 0.00 TIP3 H +ATOM 31073 H2 TIP3 2269 39.364 14.591 20.958 1.00 0.00 TIP3 H +ATOM 31074 OH2 TIP3 2270 -28.274 26.506 27.042 1.00 0.00 TIP3 O +ATOM 31075 H1 TIP3 2270 -28.183 27.456 26.861 1.00 0.00 TIP3 H +ATOM 31076 H2 TIP3 2270 -28.869 26.268 26.294 1.00 0.00 TIP3 H +ATOM 31077 OH2 TIP3 2271 -29.381 25.795 30.432 1.00 0.00 TIP3 O +ATOM 31078 H1 TIP3 2271 -29.314 25.204 31.207 1.00 0.00 TIP3 H +ATOM 31079 H2 TIP3 2271 -29.771 25.212 29.755 1.00 0.00 TIP3 H +ATOM 31080 OH2 TIP3 2272 -36.913 25.472 32.001 1.00 0.00 TIP3 O +ATOM 31081 H1 TIP3 2272 -36.923 24.754 32.663 1.00 0.00 TIP3 H +ATOM 31082 H2 TIP3 2272 -36.190 26.024 32.313 1.00 0.00 TIP3 H +ATOM 31083 OH2 TIP3 2273 -25.852 28.756 28.787 1.00 0.00 TIP3 O +ATOM 31084 H1 TIP3 2273 -25.967 27.958 29.315 1.00 0.00 TIP3 H +ATOM 31085 H2 TIP3 2273 -25.585 29.410 29.460 1.00 0.00 TIP3 H +ATOM 31086 OH2 TIP3 2274 -36.092 29.912 30.490 1.00 0.00 TIP3 O +ATOM 31087 H1 TIP3 2274 -36.359 29.020 30.181 1.00 0.00 TIP3 H +ATOM 31088 H2 TIP3 2274 -35.141 29.733 30.549 1.00 0.00 TIP3 H +ATOM 31089 OH2 TIP3 2275 -39.322 23.534 25.491 1.00 0.00 TIP3 O +ATOM 31090 H1 TIP3 2275 -39.777 24.112 26.152 1.00 0.00 TIP3 H +ATOM 31091 H2 TIP3 2275 -39.994 22.846 25.635 1.00 0.00 TIP3 H +ATOM 31092 OH2 TIP3 2276 -38.103 25.947 28.318 1.00 0.00 TIP3 O +ATOM 31093 H1 TIP3 2276 -38.534 25.087 28.557 1.00 0.00 TIP3 H +ATOM 31094 H2 TIP3 2276 -38.003 25.792 27.390 1.00 0.00 TIP3 H +ATOM 31095 OH2 TIP3 2277 -28.605 33.826 28.968 1.00 0.00 TIP3 O +ATOM 31096 H1 TIP3 2277 -27.894 33.206 28.688 1.00 0.00 TIP3 H +ATOM 31097 H2 TIP3 2277 -28.751 33.551 29.873 1.00 0.00 TIP3 H +ATOM 31098 OH2 TIP3 2278 -30.971 28.134 31.041 1.00 0.00 TIP3 O +ATOM 31099 H1 TIP3 2278 -30.729 27.351 30.523 1.00 0.00 TIP3 H +ATOM 31100 H2 TIP3 2278 -30.192 28.240 31.627 1.00 0.00 TIP3 H +ATOM 31101 OH2 TIP3 2279 -22.364 19.826 31.634 1.00 0.00 TIP3 O +ATOM 31102 H1 TIP3 2279 -22.216 20.407 32.410 1.00 0.00 TIP3 H +ATOM 31103 H2 TIP3 2279 -21.777 20.240 30.983 1.00 0.00 TIP3 H +ATOM 31104 OH2 TIP3 2280 -27.821 22.616 31.290 1.00 0.00 TIP3 O +ATOM 31105 H1 TIP3 2280 -27.603 21.667 31.302 1.00 0.00 TIP3 H +ATOM 31106 H2 TIP3 2280 -27.866 22.780 30.338 1.00 0.00 TIP3 H +ATOM 31107 OH2 TIP3 2281 -34.669 20.739 28.423 1.00 0.00 TIP3 O +ATOM 31108 H1 TIP3 2281 -34.591 21.575 27.912 1.00 0.00 TIP3 H +ATOM 31109 H2 TIP3 2281 -35.075 20.152 27.750 1.00 0.00 TIP3 H +ATOM 31110 OH2 TIP3 2282 -26.791 20.743 26.825 1.00 0.00 TIP3 O +ATOM 31111 H1 TIP3 2282 -26.157 20.433 27.525 1.00 0.00 TIP3 H +ATOM 31112 H2 TIP3 2282 -26.201 21.349 26.335 1.00 0.00 TIP3 H +ATOM 31113 OH2 TIP3 2283 -37.316 23.152 29.150 1.00 0.00 TIP3 O +ATOM 31114 H1 TIP3 2283 -37.273 22.379 29.717 1.00 0.00 TIP3 H +ATOM 31115 H2 TIP3 2283 -38.006 22.886 28.516 1.00 0.00 TIP3 H +ATOM 31116 OH2 TIP3 2284 -32.893 24.703 28.604 1.00 0.00 TIP3 O +ATOM 31117 H1 TIP3 2284 -32.232 24.076 28.929 1.00 0.00 TIP3 H +ATOM 31118 H2 TIP3 2284 -33.382 24.100 28.009 1.00 0.00 TIP3 H +ATOM 31119 OH2 TIP3 2285 -21.909 21.232 33.951 1.00 0.00 TIP3 O +ATOM 31120 H1 TIP3 2285 -22.530 21.975 33.784 1.00 0.00 TIP3 H +ATOM 31121 H2 TIP3 2285 -21.948 21.187 34.914 1.00 0.00 TIP3 H +ATOM 31122 OH2 TIP3 2286 -35.776 19.607 32.532 1.00 0.00 TIP3 O +ATOM 31123 H1 TIP3 2286 -36.012 20.194 31.775 1.00 0.00 TIP3 H +ATOM 31124 H2 TIP3 2286 -36.457 19.869 33.192 1.00 0.00 TIP3 H +ATOM 31125 OH2 TIP3 2287 -28.588 29.107 26.109 1.00 0.00 TIP3 O +ATOM 31126 H1 TIP3 2287 -28.837 28.775 25.222 1.00 0.00 TIP3 H +ATOM 31127 H2 TIP3 2287 -28.802 30.069 26.033 1.00 0.00 TIP3 H +ATOM 31128 OH2 TIP3 2288 -33.292 27.256 32.696 1.00 0.00 TIP3 O +ATOM 31129 H1 TIP3 2288 -33.984 27.868 33.032 1.00 0.00 TIP3 H +ATOM 31130 H2 TIP3 2288 -32.589 27.875 32.455 1.00 0.00 TIP3 H +ATOM 31131 OH2 TIP3 2289 -25.184 20.203 28.915 1.00 0.00 TIP3 O +ATOM 31132 H1 TIP3 2289 -25.319 19.368 29.371 1.00 0.00 TIP3 H +ATOM 31133 H2 TIP3 2289 -24.419 20.567 29.400 1.00 0.00 TIP3 H +ATOM 31134 OH2 TIP3 2290 -36.116 21.347 30.611 1.00 0.00 TIP3 O +ATOM 31135 H1 TIP3 2290 -35.646 22.178 30.856 1.00 0.00 TIP3 H +ATOM 31136 H2 TIP3 2290 -35.629 21.090 29.788 1.00 0.00 TIP3 H +ATOM 31137 OH2 TIP3 2291 -34.779 29.281 33.578 1.00 0.00 TIP3 O +ATOM 31138 H1 TIP3 2291 -34.857 30.201 33.262 1.00 0.00 TIP3 H +ATOM 31139 H2 TIP3 2291 -35.660 29.171 34.012 1.00 0.00 TIP3 H +ATOM 31140 OH2 TIP3 2292 -38.534 28.921 24.323 1.00 0.00 TIP3 O +ATOM 31141 H1 TIP3 2292 -39.169 29.122 23.611 1.00 0.00 TIP3 H +ATOM 31142 H2 TIP3 2292 -38.651 29.695 24.919 1.00 0.00 TIP3 H +ATOM 31143 OH2 TIP3 2293 -25.153 30.558 31.066 1.00 0.00 TIP3 O +ATOM 31144 H1 TIP3 2293 -26.101 30.714 31.250 1.00 0.00 TIP3 H +ATOM 31145 H2 TIP3 2293 -24.833 31.468 30.891 1.00 0.00 TIP3 H +ATOM 31146 OH2 TIP3 2294 -24.816 18.816 32.435 1.00 0.00 TIP3 O +ATOM 31147 H1 TIP3 2294 -25.516 19.477 32.398 1.00 0.00 TIP3 H +ATOM 31148 H2 TIP3 2294 -24.067 19.266 31.992 1.00 0.00 TIP3 H +ATOM 31149 OH2 TIP3 2295 -31.860 16.995 29.974 1.00 0.00 TIP3 O +ATOM 31150 H1 TIP3 2295 -32.015 16.044 29.836 1.00 0.00 TIP3 H +ATOM 31151 H2 TIP3 2295 -32.738 17.307 30.273 1.00 0.00 TIP3 H +ATOM 31152 OH2 TIP3 2296 -26.853 32.349 27.718 1.00 0.00 TIP3 O +ATOM 31153 H1 TIP3 2296 -26.412 31.636 27.216 1.00 0.00 TIP3 H +ATOM 31154 H2 TIP3 2296 -26.349 33.129 27.369 1.00 0.00 TIP3 H +ATOM 31155 OH2 TIP3 2297 -25.622 30.270 26.224 1.00 0.00 TIP3 O +ATOM 31156 H1 TIP3 2297 -25.909 29.570 25.622 1.00 0.00 TIP3 H +ATOM 31157 H2 TIP3 2297 -25.588 29.772 27.060 1.00 0.00 TIP3 H +ATOM 31158 OH2 TIP3 2298 -24.051 28.885 34.719 1.00 0.00 TIP3 O +ATOM 31159 H1 TIP3 2298 -23.903 28.197 34.030 1.00 0.00 TIP3 H +ATOM 31160 H2 TIP3 2298 -23.822 29.701 34.233 1.00 0.00 TIP3 H +ATOM 31161 OH2 TIP3 2299 -29.241 26.174 24.562 1.00 0.00 TIP3 O +ATOM 31162 H1 TIP3 2299 -30.171 26.205 24.245 1.00 0.00 TIP3 H +ATOM 31163 H2 TIP3 2299 -28.792 25.854 23.773 1.00 0.00 TIP3 H +ATOM 31164 OH2 TIP3 2300 -29.373 24.356 21.468 1.00 0.00 TIP3 O +ATOM 31165 H1 TIP3 2300 -28.777 24.310 22.218 1.00 0.00 TIP3 H +ATOM 31166 H2 TIP3 2300 -29.123 23.595 20.964 1.00 0.00 TIP3 H +ATOM 31167 OH2 TIP3 2301 -22.147 25.199 32.723 1.00 0.00 TIP3 O +ATOM 31168 H1 TIP3 2301 -22.769 25.951 32.765 1.00 0.00 TIP3 H +ATOM 31169 H2 TIP3 2301 -21.617 25.437 31.944 1.00 0.00 TIP3 H +ATOM 31170 OH2 TIP3 2302 -26.069 25.972 25.436 1.00 0.00 TIP3 O +ATOM 31171 H1 TIP3 2302 -26.854 26.141 26.004 1.00 0.00 TIP3 H +ATOM 31172 H2 TIP3 2302 -25.564 25.331 25.973 1.00 0.00 TIP3 H +ATOM 31173 OH2 TIP3 2303 -26.145 24.120 34.548 1.00 0.00 TIP3 O +ATOM 31174 H1 TIP3 2303 -26.161 24.956 35.041 1.00 0.00 TIP3 H +ATOM 31175 H2 TIP3 2303 -26.765 24.384 33.840 1.00 0.00 TIP3 H +ATOM 31176 OH2 TIP3 2304 -34.450 26.654 27.343 1.00 0.00 TIP3 O +ATOM 31177 H1 TIP3 2304 -34.742 26.243 26.496 1.00 0.00 TIP3 H +ATOM 31178 H2 TIP3 2304 -33.857 25.953 27.693 1.00 0.00 TIP3 H +ATOM 31179 OH2 TIP3 2305 -33.124 30.008 29.956 1.00 0.00 TIP3 O +ATOM 31180 H1 TIP3 2305 -33.200 29.457 29.166 1.00 0.00 TIP3 H +ATOM 31181 H2 TIP3 2305 -32.404 29.607 30.469 1.00 0.00 TIP3 H +ATOM 31182 OH2 TIP3 2306 -34.146 25.321 31.026 1.00 0.00 TIP3 O +ATOM 31183 H1 TIP3 2306 -33.653 25.417 30.187 1.00 0.00 TIP3 H +ATOM 31184 H2 TIP3 2306 -33.777 26.034 31.589 1.00 0.00 TIP3 H +ATOM 31185 OH2 TIP3 2307 -27.757 30.908 31.676 1.00 0.00 TIP3 O +ATOM 31186 H1 TIP3 2307 -27.960 31.593 32.332 1.00 0.00 TIP3 H +ATOM 31187 H2 TIP3 2307 -27.939 30.082 32.172 1.00 0.00 TIP3 H +ATOM 31188 OH2 TIP3 2308 -33.178 29.806 35.689 1.00 0.00 TIP3 O +ATOM 31189 H1 TIP3 2308 -33.659 30.462 36.235 1.00 0.00 TIP3 H +ATOM 31190 H2 TIP3 2308 -33.865 29.577 35.021 1.00 0.00 TIP3 H +ATOM 31191 OH2 TIP3 2309 -27.089 25.056 23.005 1.00 0.00 TIP3 O +ATOM 31192 H1 TIP3 2309 -26.716 25.353 23.872 1.00 0.00 TIP3 H +ATOM 31193 H2 TIP3 2309 -26.799 25.742 22.393 1.00 0.00 TIP3 H +ATOM 31194 OH2 TIP3 2310 -36.204 25.901 34.660 1.00 0.00 TIP3 O +ATOM 31195 H1 TIP3 2310 -36.186 26.532 35.415 1.00 0.00 TIP3 H +ATOM 31196 H2 TIP3 2310 -37.182 25.884 34.558 1.00 0.00 TIP3 H +ATOM 31197 OH2 TIP3 2311 -29.514 31.841 26.627 1.00 0.00 TIP3 O +ATOM 31198 H1 TIP3 2311 -29.020 32.287 27.330 1.00 0.00 TIP3 H +ATOM 31199 H2 TIP3 2311 -30.019 32.579 26.238 1.00 0.00 TIP3 H +ATOM 31200 OH2 TIP3 2312 -34.943 31.856 36.412 1.00 0.00 TIP3 O +ATOM 31201 H1 TIP3 2312 -35.050 31.713 35.457 1.00 0.00 TIP3 H +ATOM 31202 H2 TIP3 2312 -35.834 31.669 36.765 1.00 0.00 TIP3 H +ATOM 31203 OH2 TIP3 2313 -23.477 16.901 22.885 1.00 0.00 TIP3 O +ATOM 31204 H1 TIP3 2313 -24.406 17.020 23.174 1.00 0.00 TIP3 H +ATOM 31205 H2 TIP3 2313 -23.265 17.790 22.539 1.00 0.00 TIP3 H +ATOM 31206 OH2 TIP3 2314 -35.394 25.641 25.052 1.00 0.00 TIP3 O +ATOM 31207 H1 TIP3 2314 -35.519 26.356 24.398 1.00 0.00 TIP3 H +ATOM 31208 H2 TIP3 2314 -35.863 24.856 24.753 1.00 0.00 TIP3 H +ATOM 31209 OH2 TIP3 2315 -39.260 28.114 33.781 1.00 0.00 TIP3 O +ATOM 31210 H1 TIP3 2315 -39.846 28.095 33.007 1.00 0.00 TIP3 H +ATOM 31211 H2 TIP3 2315 -39.361 27.197 34.079 1.00 0.00 TIP3 H +ATOM 31212 OH2 TIP3 2316 -39.024 31.114 30.462 1.00 0.00 TIP3 O +ATOM 31213 H1 TIP3 2316 -38.264 30.645 30.822 1.00 0.00 TIP3 H +ATOM 31214 H2 TIP3 2316 -39.416 31.517 31.255 1.00 0.00 TIP3 H +ATOM 31215 OH2 TIP3 2317 -21.406 31.527 36.359 1.00 0.00 TIP3 O +ATOM 31216 H1 TIP3 2317 -21.549 30.577 36.254 1.00 0.00 TIP3 H +ATOM 31217 H2 TIP3 2317 -22.299 31.775 36.697 1.00 0.00 TIP3 H +ATOM 31218 OH2 TIP3 2318 -30.489 31.024 35.159 1.00 0.00 TIP3 O +ATOM 31219 H1 TIP3 2318 -30.415 31.870 35.648 1.00 0.00 TIP3 H +ATOM 31220 H2 TIP3 2318 -31.372 30.695 35.426 1.00 0.00 TIP3 H +ATOM 31221 OH2 TIP3 2319 -30.018 34.764 24.916 1.00 0.00 TIP3 O +ATOM 31222 H1 TIP3 2319 -30.100 34.750 23.945 1.00 0.00 TIP3 H +ATOM 31223 H2 TIP3 2319 -30.040 35.712 25.134 1.00 0.00 TIP3 H +ATOM 31224 OH2 TIP3 2320 -36.340 33.511 26.725 1.00 0.00 TIP3 O +ATOM 31225 H1 TIP3 2320 -36.254 33.253 27.665 1.00 0.00 TIP3 H +ATOM 31226 H2 TIP3 2320 -37.284 33.330 26.603 1.00 0.00 TIP3 H +ATOM 31227 OH2 TIP3 2321 -27.341 33.949 24.694 1.00 0.00 TIP3 O +ATOM 31228 H1 TIP3 2321 -28.289 34.051 24.909 1.00 0.00 TIP3 H +ATOM 31229 H2 TIP3 2321 -27.077 33.187 25.223 1.00 0.00 TIP3 H +ATOM 31230 OH2 TIP3 2322 -24.270 22.986 36.711 1.00 0.00 TIP3 O +ATOM 31231 H1 TIP3 2322 -24.806 23.399 36.018 1.00 0.00 TIP3 H +ATOM 31232 H2 TIP3 2322 -24.344 22.047 36.470 1.00 0.00 TIP3 H +ATOM 31233 OH2 TIP3 2323 -37.137 29.443 34.789 1.00 0.00 TIP3 O +ATOM 31234 H1 TIP3 2323 -36.988 29.062 35.665 1.00 0.00 TIP3 H +ATOM 31235 H2 TIP3 2323 -38.005 29.040 34.537 1.00 0.00 TIP3 H +ATOM 31236 OH2 TIP3 2324 -34.450 17.850 30.746 1.00 0.00 TIP3 O +ATOM 31237 H1 TIP3 2324 -35.338 17.780 30.316 1.00 0.00 TIP3 H +ATOM 31238 H2 TIP3 2324 -34.570 18.692 31.219 1.00 0.00 TIP3 H +ATOM 31239 OH2 TIP3 2325 -29.794 17.482 34.034 1.00 0.00 TIP3 O +ATOM 31240 H1 TIP3 2325 -29.399 17.104 34.842 1.00 0.00 TIP3 H +ATOM 31241 H2 TIP3 2325 -30.765 17.428 34.214 1.00 0.00 TIP3 H +ATOM 31242 OH2 TIP3 2326 -26.527 21.372 35.001 1.00 0.00 TIP3 O +ATOM 31243 H1 TIP3 2326 -27.099 21.130 35.767 1.00 0.00 TIP3 H +ATOM 31244 H2 TIP3 2326 -26.720 22.302 34.795 1.00 0.00 TIP3 H +ATOM 31245 OH2 TIP3 2327 -34.320 22.846 32.002 1.00 0.00 TIP3 O +ATOM 31246 H1 TIP3 2327 -35.055 22.847 32.648 1.00 0.00 TIP3 H +ATOM 31247 H2 TIP3 2327 -34.404 23.751 31.614 1.00 0.00 TIP3 H +ATOM 31248 OH2 TIP3 2328 -34.341 22.942 26.827 1.00 0.00 TIP3 O +ATOM 31249 H1 TIP3 2328 -35.296 22.727 26.746 1.00 0.00 TIP3 H +ATOM 31250 H2 TIP3 2328 -34.002 22.631 25.969 1.00 0.00 TIP3 H +ATOM 31251 OH2 TIP3 2329 -28.608 23.490 25.701 1.00 0.00 TIP3 O +ATOM 31252 H1 TIP3 2329 -29.274 24.141 25.354 1.00 0.00 TIP3 H +ATOM 31253 H2 TIP3 2329 -28.097 23.348 24.890 1.00 0.00 TIP3 H +ATOM 31254 OH2 TIP3 2330 -29.831 23.678 37.036 1.00 0.00 TIP3 O +ATOM 31255 H1 TIP3 2330 -30.326 22.877 37.338 1.00 0.00 TIP3 H +ATOM 31256 H2 TIP3 2330 -28.986 23.577 37.507 1.00 0.00 TIP3 H +ATOM 31257 OH2 TIP3 2331 -27.832 23.000 28.513 1.00 0.00 TIP3 O +ATOM 31258 H1 TIP3 2331 -28.034 23.602 27.763 1.00 0.00 TIP3 H +ATOM 31259 H2 TIP3 2331 -27.483 22.231 28.050 1.00 0.00 TIP3 H +ATOM 31260 OH2 TIP3 2332 -36.674 23.014 33.642 1.00 0.00 TIP3 O +ATOM 31261 H1 TIP3 2332 -36.680 23.490 34.485 1.00 0.00 TIP3 H +ATOM 31262 H2 TIP3 2332 -37.237 22.250 33.839 1.00 0.00 TIP3 H +ATOM 31263 OH2 TIP3 2333 -39.588 20.712 27.929 1.00 0.00 TIP3 O +ATOM 31264 H1 TIP3 2333 -39.182 20.121 28.593 1.00 0.00 TIP3 H +ATOM 31265 H2 TIP3 2333 -40.001 20.097 27.292 1.00 0.00 TIP3 H +ATOM 31266 OH2 TIP3 2334 -38.784 21.158 23.078 1.00 0.00 TIP3 O +ATOM 31267 H1 TIP3 2334 -38.277 21.668 22.409 1.00 0.00 TIP3 H +ATOM 31268 H2 TIP3 2334 -39.524 21.707 23.333 1.00 0.00 TIP3 H +ATOM 31269 OH2 TIP3 2335 -28.645 24.535 32.960 1.00 0.00 TIP3 O +ATOM 31270 H1 TIP3 2335 -28.249 23.837 32.394 1.00 0.00 TIP3 H +ATOM 31271 H2 TIP3 2335 -29.124 24.013 33.633 1.00 0.00 TIP3 H +ATOM 31272 OH2 TIP3 2336 -31.779 20.566 27.913 1.00 0.00 TIP3 O +ATOM 31273 H1 TIP3 2336 -32.750 20.538 28.088 1.00 0.00 TIP3 H +ATOM 31274 H2 TIP3 2336 -31.420 20.257 28.758 1.00 0.00 TIP3 H +ATOM 31275 OH2 TIP3 2337 -36.926 22.087 26.598 1.00 0.00 TIP3 O +ATOM 31276 H1 TIP3 2337 -37.878 22.230 26.422 1.00 0.00 TIP3 H +ATOM 31277 H2 TIP3 2337 -36.837 21.143 26.379 1.00 0.00 TIP3 H +ATOM 31278 OH2 TIP3 2338 -33.515 22.025 24.317 1.00 0.00 TIP3 O +ATOM 31279 H1 TIP3 2338 -32.577 22.250 24.517 1.00 0.00 TIP3 H +ATOM 31280 H2 TIP3 2338 -33.654 22.793 23.751 1.00 0.00 TIP3 H +ATOM 31281 OH2 TIP3 2339 -27.460 19.846 31.005 1.00 0.00 TIP3 O +ATOM 31282 H1 TIP3 2339 -28.051 19.766 31.792 1.00 0.00 TIP3 H +ATOM 31283 H2 TIP3 2339 -27.955 19.406 30.309 1.00 0.00 TIP3 H +ATOM 31284 OH2 TIP3 2340 -24.218 35.366 37.398 1.00 0.00 TIP3 O +ATOM 31285 H1 TIP3 2340 -24.002 35.751 36.531 1.00 0.00 TIP3 H +ATOM 31286 H2 TIP3 2340 -23.537 35.801 37.935 1.00 0.00 TIP3 H +ATOM 31287 OH2 TIP3 2341 -36.642 27.244 36.778 1.00 0.00 TIP3 O +ATOM 31288 H1 TIP3 2341 -35.881 27.738 37.163 1.00 0.00 TIP3 H +ATOM 31289 H2 TIP3 2341 -37.280 27.763 37.300 1.00 0.00 TIP3 H +ATOM 31290 OH2 TIP3 2342 -30.543 23.296 29.721 1.00 0.00 TIP3 O +ATOM 31291 H1 TIP3 2342 -29.886 22.774 29.278 1.00 0.00 TIP3 H +ATOM 31292 H2 TIP3 2342 -30.720 22.788 30.534 1.00 0.00 TIP3 H +ATOM 31293 OH2 TIP3 2343 -35.539 19.449 26.167 1.00 0.00 TIP3 O +ATOM 31294 H1 TIP3 2343 -35.875 18.534 26.238 1.00 0.00 TIP3 H +ATOM 31295 H2 TIP3 2343 -34.734 19.325 25.649 1.00 0.00 TIP3 H +ATOM 31296 OH2 TIP3 2344 -31.920 21.567 32.137 1.00 0.00 TIP3 O +ATOM 31297 H1 TIP3 2344 -32.744 22.099 32.196 1.00 0.00 TIP3 H +ATOM 31298 H2 TIP3 2344 -31.354 21.947 32.836 1.00 0.00 TIP3 H +ATOM 31299 OH2 TIP3 2345 -31.360 27.937 23.842 1.00 0.00 TIP3 O +ATOM 31300 H1 TIP3 2345 -32.055 27.321 23.522 1.00 0.00 TIP3 H +ATOM 31301 H2 TIP3 2345 -31.537 27.926 24.791 1.00 0.00 TIP3 H +ATOM 31302 OH2 TIP3 2346 -24.094 27.049 32.663 1.00 0.00 TIP3 O +ATOM 31303 H1 TIP3 2346 -23.565 27.547 32.004 1.00 0.00 TIP3 H +ATOM 31304 H2 TIP3 2346 -24.966 27.039 32.220 1.00 0.00 TIP3 H +ATOM 31305 OH2 TIP3 2347 -29.821 28.139 35.124 1.00 0.00 TIP3 O +ATOM 31306 H1 TIP3 2347 -30.173 27.653 35.880 1.00 0.00 TIP3 H +ATOM 31307 H2 TIP3 2347 -30.152 29.031 35.264 1.00 0.00 TIP3 H +ATOM 31308 OH2 TIP3 2348 -26.733 22.410 23.641 1.00 0.00 TIP3 O +ATOM 31309 H1 TIP3 2348 -25.859 22.387 24.076 1.00 0.00 TIP3 H +ATOM 31310 H2 TIP3 2348 -26.724 23.285 23.199 1.00 0.00 TIP3 H +ATOM 31311 OH2 TIP3 2349 -36.069 27.293 29.745 1.00 0.00 TIP3 O +ATOM 31312 H1 TIP3 2349 -35.551 27.116 28.941 1.00 0.00 TIP3 H +ATOM 31313 H2 TIP3 2349 -36.178 26.398 30.117 1.00 0.00 TIP3 H +ATOM 31314 OH2 TIP3 2350 -38.836 25.320 34.804 1.00 0.00 TIP3 O +ATOM 31315 H1 TIP3 2350 -38.963 25.166 35.755 1.00 0.00 TIP3 H +ATOM 31316 H2 TIP3 2350 -39.750 25.128 34.497 1.00 0.00 TIP3 H +ATOM 31317 OH2 TIP3 2351 -32.245 25.133 37.095 1.00 0.00 TIP3 O +ATOM 31318 H1 TIP3 2351 -32.524 24.823 36.215 1.00 0.00 TIP3 H +ATOM 31319 H2 TIP3 2351 -31.304 24.853 37.073 1.00 0.00 TIP3 H +ATOM 31320 OH2 TIP3 2352 -27.495 30.513 35.065 1.00 0.00 TIP3 O +ATOM 31321 H1 TIP3 2352 -28.423 30.678 34.828 1.00 0.00 TIP3 H +ATOM 31322 H2 TIP3 2352 -27.544 30.818 35.996 1.00 0.00 TIP3 H +ATOM 31323 OH2 TIP3 2353 -21.898 22.668 23.467 1.00 0.00 TIP3 O +ATOM 31324 H1 TIP3 2353 -22.373 22.343 22.699 1.00 0.00 TIP3 H +ATOM 31325 H2 TIP3 2353 -21.778 23.606 23.183 1.00 0.00 TIP3 H +ATOM 31326 OH2 TIP3 2354 -21.860 28.523 36.216 1.00 0.00 TIP3 O +ATOM 31327 H1 TIP3 2354 -22.758 28.767 35.878 1.00 0.00 TIP3 H +ATOM 31328 H2 TIP3 2354 -21.332 28.481 35.391 1.00 0.00 TIP3 H +ATOM 31329 OH2 TIP3 2355 -23.533 31.493 23.850 1.00 0.00 TIP3 O +ATOM 31330 H1 TIP3 2355 -23.899 30.692 24.247 1.00 0.00 TIP3 H +ATOM 31331 H2 TIP3 2355 -23.268 31.263 22.956 1.00 0.00 TIP3 H +ATOM 31332 OH2 TIP3 2356 -26.343 26.337 30.911 1.00 0.00 TIP3 O +ATOM 31333 H1 TIP3 2356 -27.274 26.084 30.823 1.00 0.00 TIP3 H +ATOM 31334 H2 TIP3 2356 -25.903 25.578 30.472 1.00 0.00 TIP3 H +ATOM 31335 OH2 TIP3 2357 -33.840 30.660 27.050 1.00 0.00 TIP3 O +ATOM 31336 H1 TIP3 2357 -33.377 31.490 26.844 1.00 0.00 TIP3 H +ATOM 31337 H2 TIP3 2357 -34.740 30.894 26.776 1.00 0.00 TIP3 H +ATOM 31338 OH2 TIP3 2358 -38.111 25.419 21.839 1.00 0.00 TIP3 O +ATOM 31339 H1 TIP3 2358 -37.480 26.151 21.689 1.00 0.00 TIP3 H +ATOM 31340 H2 TIP3 2358 -38.980 25.848 21.809 1.00 0.00 TIP3 H +ATOM 31341 OH2 TIP3 2359 -32.322 28.380 26.794 1.00 0.00 TIP3 O +ATOM 31342 H1 TIP3 2359 -32.787 29.225 26.613 1.00 0.00 TIP3 H +ATOM 31343 H2 TIP3 2359 -33.090 27.801 26.992 1.00 0.00 TIP3 H +ATOM 31344 OH2 TIP3 2360 -31.961 32.498 32.967 1.00 0.00 TIP3 O +ATOM 31345 H1 TIP3 2360 -31.492 33.296 32.682 1.00 0.00 TIP3 H +ATOM 31346 H2 TIP3 2360 -31.356 32.164 33.651 1.00 0.00 TIP3 H +ATOM 31347 OH2 TIP3 2361 -33.767 33.291 26.071 1.00 0.00 TIP3 O +ATOM 31348 H1 TIP3 2361 -34.719 33.442 26.258 1.00 0.00 TIP3 H +ATOM 31349 H2 TIP3 2361 -33.387 34.132 26.390 1.00 0.00 TIP3 H +ATOM 31350 OH2 TIP3 2362 -28.541 28.446 32.530 1.00 0.00 TIP3 O +ATOM 31351 H1 TIP3 2362 -28.765 28.340 33.486 1.00 0.00 TIP3 H +ATOM 31352 H2 TIP3 2362 -27.819 27.796 32.432 1.00 0.00 TIP3 H +ATOM 31353 OH2 TIP3 2363 -25.614 33.052 35.044 1.00 0.00 TIP3 O +ATOM 31354 H1 TIP3 2363 -26.341 32.584 34.597 1.00 0.00 TIP3 H +ATOM 31355 H2 TIP3 2363 -25.486 33.803 34.418 1.00 0.00 TIP3 H +ATOM 31356 OH2 TIP3 2364 -37.563 20.373 34.463 1.00 0.00 TIP3 O +ATOM 31357 H1 TIP3 2364 -38.473 20.713 34.463 1.00 0.00 TIP3 H +ATOM 31358 H2 TIP3 2364 -37.674 19.487 34.836 1.00 0.00 TIP3 H +ATOM 31359 OH2 TIP3 2365 -25.286 28.161 23.972 1.00 0.00 TIP3 O +ATOM 31360 H1 TIP3 2365 -25.568 27.376 24.490 1.00 0.00 TIP3 H +ATOM 31361 H2 TIP3 2365 -24.327 28.169 24.139 1.00 0.00 TIP3 H +ATOM 31362 OH2 TIP3 2366 -37.912 32.073 32.907 1.00 0.00 TIP3 O +ATOM 31363 H1 TIP3 2366 -37.557 31.174 32.959 1.00 0.00 TIP3 H +ATOM 31364 H2 TIP3 2366 -37.686 32.430 33.774 1.00 0.00 TIP3 H +ATOM 31365 OH2 TIP3 2367 -33.299 30.186 22.631 1.00 0.00 TIP3 O +ATOM 31366 H1 TIP3 2367 -32.883 29.628 23.303 1.00 0.00 TIP3 H +ATOM 31367 H2 TIP3 2367 -33.161 31.088 22.988 1.00 0.00 TIP3 H +ATOM 31368 OH2 TIP3 2368 -36.683 27.525 23.096 1.00 0.00 TIP3 O +ATOM 31369 H1 TIP3 2368 -37.373 28.048 23.579 1.00 0.00 TIP3 H +ATOM 31370 H2 TIP3 2368 -36.046 28.204 22.804 1.00 0.00 TIP3 H +ATOM 31371 OH2 TIP3 2369 -28.834 20.116 33.491 1.00 0.00 TIP3 O +ATOM 31372 H1 TIP3 2369 -28.057 20.154 34.068 1.00 0.00 TIP3 H +ATOM 31373 H2 TIP3 2369 -29.194 19.234 33.702 1.00 0.00 TIP3 H +ATOM 31374 OH2 TIP3 2370 -28.089 19.713 24.522 1.00 0.00 TIP3 O +ATOM 31375 H1 TIP3 2370 -27.887 20.210 23.725 1.00 0.00 TIP3 H +ATOM 31376 H2 TIP3 2370 -27.424 20.078 25.118 1.00 0.00 TIP3 H +ATOM 31377 OH2 TIP3 2371 -30.417 31.866 23.266 1.00 0.00 TIP3 O +ATOM 31378 H1 TIP3 2371 -31.227 32.399 23.346 1.00 0.00 TIP3 H +ATOM 31379 H2 TIP3 2371 -29.880 32.427 22.689 1.00 0.00 TIP3 H +ATOM 31380 OH2 TIP3 2372 -30.806 21.186 25.284 1.00 0.00 TIP3 O +ATOM 31381 H1 TIP3 2372 -30.448 22.086 25.109 1.00 0.00 TIP3 H +ATOM 31382 H2 TIP3 2372 -31.394 21.338 26.048 1.00 0.00 TIP3 H +ATOM 31383 OH2 TIP3 2373 -30.275 22.486 34.538 1.00 0.00 TIP3 O +ATOM 31384 H1 TIP3 2373 -30.220 23.009 35.362 1.00 0.00 TIP3 H +ATOM 31385 H2 TIP3 2373 -29.635 21.767 34.634 1.00 0.00 TIP3 H +ATOM 31386 OH2 TIP3 2374 -29.997 18.450 26.208 1.00 0.00 TIP3 O +ATOM 31387 H1 TIP3 2374 -30.454 19.082 26.778 1.00 0.00 TIP3 H +ATOM 31388 H2 TIP3 2374 -29.355 19.010 25.712 1.00 0.00 TIP3 H +ATOM 31389 OH2 TIP3 2375 -33.076 32.908 23.288 1.00 0.00 TIP3 O +ATOM 31390 H1 TIP3 2375 -32.872 33.741 22.792 1.00 0.00 TIP3 H +ATOM 31391 H2 TIP3 2375 -33.303 33.240 24.186 1.00 0.00 TIP3 H +ATOM 31392 OH2 TIP3 2376 -34.153 19.624 23.167 1.00 0.00 TIP3 O +ATOM 31393 H1 TIP3 2376 -34.248 20.551 23.461 1.00 0.00 TIP3 H +ATOM 31394 H2 TIP3 2376 -33.216 19.438 23.316 1.00 0.00 TIP3 H +ATOM 31395 OH2 TIP3 2377 -24.098 20.370 35.373 1.00 0.00 TIP3 O +ATOM 31396 H1 TIP3 2377 -25.068 20.559 35.301 1.00 0.00 TIP3 H +ATOM 31397 H2 TIP3 2377 -23.888 20.258 34.435 1.00 0.00 TIP3 H +ATOM 31398 OH2 TIP3 2378 -25.504 24.111 29.353 1.00 0.00 TIP3 O +ATOM 31399 H1 TIP3 2378 -26.346 23.672 29.153 1.00 0.00 TIP3 H +ATOM 31400 H2 TIP3 2378 -24.991 23.454 29.882 1.00 0.00 TIP3 H +ATOM 31401 OH2 TIP3 2379 -37.893 22.707 21.168 1.00 0.00 TIP3 O +ATOM 31402 H1 TIP3 2379 -37.788 23.679 21.238 1.00 0.00 TIP3 H +ATOM 31403 H2 TIP3 2379 -38.732 22.592 20.722 1.00 0.00 TIP3 H +ATOM 31404 OH2 TIP3 2380 -24.425 33.351 31.006 1.00 0.00 TIP3 O +ATOM 31405 H1 TIP3 2380 -24.493 34.054 30.327 1.00 0.00 TIP3 H +ATOM 31406 H2 TIP3 2380 -23.461 33.422 31.212 1.00 0.00 TIP3 H +ATOM 31407 OH2 TIP3 2381 -36.890 17.460 29.820 1.00 0.00 TIP3 O +ATOM 31408 H1 TIP3 2381 -37.166 17.508 28.881 1.00 0.00 TIP3 H +ATOM 31409 H2 TIP3 2381 -37.424 16.684 30.111 1.00 0.00 TIP3 H +ATOM 31410 OH2 TIP3 2382 -38.077 31.272 25.914 1.00 0.00 TIP3 O +ATOM 31411 H1 TIP3 2382 -38.863 31.827 25.993 1.00 0.00 TIP3 H +ATOM 31412 H2 TIP3 2382 -37.541 31.833 25.335 1.00 0.00 TIP3 H +ATOM 31413 OH2 TIP3 2383 -38.920 34.122 37.312 1.00 0.00 TIP3 O +ATOM 31414 H1 TIP3 2383 -38.224 33.908 37.984 1.00 0.00 TIP3 H +ATOM 31415 H2 TIP3 2383 -39.104 33.185 37.078 1.00 0.00 TIP3 H +ATOM 31416 OH2 TIP3 2384 -33.959 33.075 38.786 1.00 0.00 TIP3 O +ATOM 31417 H1 TIP3 2384 -33.410 32.424 39.245 1.00 0.00 TIP3 H +ATOM 31418 H2 TIP3 2384 -34.179 32.631 37.949 1.00 0.00 TIP3 H +ATOM 31419 OH2 TIP3 2385 -29.958 32.438 20.411 1.00 0.00 TIP3 O +ATOM 31420 H1 TIP3 2385 -30.739 31.882 20.503 1.00 0.00 TIP3 H +ATOM 31421 H2 TIP3 2385 -29.332 31.860 19.972 1.00 0.00 TIP3 H +ATOM 31422 OH2 TIP3 2386 -27.672 31.382 37.659 1.00 0.00 TIP3 O +ATOM 31423 H1 TIP3 2386 -27.972 30.494 37.950 1.00 0.00 TIP3 H +ATOM 31424 H2 TIP3 2386 -26.878 31.505 38.221 1.00 0.00 TIP3 H +ATOM 31425 OH2 TIP3 2387 -39.049 27.721 38.353 1.00 0.00 TIP3 O +ATOM 31426 H1 TIP3 2387 -38.611 26.961 37.928 1.00 0.00 TIP3 H +ATOM 31427 H2 TIP3 2387 -39.340 28.227 37.589 1.00 0.00 TIP3 H +ATOM 31428 OH2 TIP3 2388 -32.053 27.815 37.536 1.00 0.00 TIP3 O +ATOM 31429 H1 TIP3 2388 -32.515 28.165 36.753 1.00 0.00 TIP3 H +ATOM 31430 H2 TIP3 2388 -32.155 26.843 37.503 1.00 0.00 TIP3 H +ATOM 31431 OH2 TIP3 2389 -29.156 29.241 20.196 1.00 0.00 TIP3 O +ATOM 31432 H1 TIP3 2389 -29.590 29.325 21.049 1.00 0.00 TIP3 H +ATOM 31433 H2 TIP3 2389 -29.383 28.347 19.890 1.00 0.00 TIP3 H +ATOM 31434 OH2 TIP3 2390 -26.515 27.680 35.060 1.00 0.00 TIP3 O +ATOM 31435 H1 TIP3 2390 -25.702 28.231 35.044 1.00 0.00 TIP3 H +ATOM 31436 H2 TIP3 2390 -27.183 28.383 35.105 1.00 0.00 TIP3 H +ATOM 31437 OH2 TIP3 2391 -38.088 25.149 37.685 1.00 0.00 TIP3 O +ATOM 31438 H1 TIP3 2391 -37.766 24.279 37.399 1.00 0.00 TIP3 H +ATOM 31439 H2 TIP3 2391 -38.382 25.071 38.595 1.00 0.00 TIP3 H +ATOM 31440 OH2 TIP3 2392 -33.355 26.224 22.790 1.00 0.00 TIP3 O +ATOM 31441 H1 TIP3 2392 -33.709 25.587 23.412 1.00 0.00 TIP3 H +ATOM 31442 H2 TIP3 2392 -33.055 25.640 22.072 1.00 0.00 TIP3 H +ATOM 31443 OH2 TIP3 2393 -34.086 24.061 35.069 1.00 0.00 TIP3 O +ATOM 31444 H1 TIP3 2393 -34.717 24.786 35.198 1.00 0.00 TIP3 H +ATOM 31445 H2 TIP3 2393 -33.663 24.341 34.232 1.00 0.00 TIP3 H +ATOM 31446 OH2 TIP3 2394 -28.975 26.596 38.380 1.00 0.00 TIP3 O +ATOM 31447 H1 TIP3 2394 -28.029 26.516 38.229 1.00 0.00 TIP3 H +ATOM 31448 H2 TIP3 2394 -29.181 25.813 38.916 1.00 0.00 TIP3 H +ATOM 31449 OH2 TIP3 2395 -22.858 26.745 20.338 1.00 0.00 TIP3 O +ATOM 31450 H1 TIP3 2395 -23.143 26.313 19.519 1.00 0.00 TIP3 H +ATOM 31451 H2 TIP3 2395 -22.832 27.667 20.080 1.00 0.00 TIP3 H +ATOM 31452 OH2 TIP3 2396 -33.676 21.423 36.058 1.00 0.00 TIP3 O +ATOM 31453 H1 TIP3 2396 -33.540 20.710 35.400 1.00 0.00 TIP3 H +ATOM 31454 H2 TIP3 2396 -33.706 22.217 35.486 1.00 0.00 TIP3 H +ATOM 31455 OH2 TIP3 2397 -33.244 19.769 33.633 1.00 0.00 TIP3 O +ATOM 31456 H1 TIP3 2397 -32.731 20.230 32.921 1.00 0.00 TIP3 H +ATOM 31457 H2 TIP3 2397 -34.147 19.716 33.248 1.00 0.00 TIP3 H +ATOM 31458 OH2 TIP3 2398 -31.754 25.307 33.889 1.00 0.00 TIP3 O +ATOM 31459 H1 TIP3 2398 -31.005 25.112 33.320 1.00 0.00 TIP3 H +ATOM 31460 H2 TIP3 2398 -32.129 26.119 33.511 1.00 0.00 TIP3 H +ATOM 31461 OH2 TIP3 2399 -27.339 22.963 38.761 1.00 0.00 TIP3 O +ATOM 31462 H1 TIP3 2399 -27.076 22.028 38.684 1.00 0.00 TIP3 H +ATOM 31463 H2 TIP3 2399 -26.493 23.433 38.854 1.00 0.00 TIP3 H +ATOM 31464 OH2 TIP3 2400 -25.979 25.840 37.044 1.00 0.00 TIP3 O +ATOM 31465 H1 TIP3 2400 -26.251 26.526 36.397 1.00 0.00 TIP3 H +ATOM 31466 H2 TIP3 2400 -25.026 25.806 36.842 1.00 0.00 TIP3 H +ATOM 31467 OH2 TIP3 2401 -35.234 22.561 37.925 1.00 0.00 TIP3 O +ATOM 31468 H1 TIP3 2401 -35.931 21.893 37.712 1.00 0.00 TIP3 H +ATOM 31469 H2 TIP3 2401 -34.547 22.251 37.288 1.00 0.00 TIP3 H +ATOM 31470 OH2 TIP3 2402 -32.483 17.217 33.989 1.00 0.00 TIP3 O +ATOM 31471 H1 TIP3 2402 -32.679 18.181 33.920 1.00 0.00 TIP3 H +ATOM 31472 H2 TIP3 2402 -33.222 16.860 33.480 1.00 0.00 TIP3 H +ATOM 31473 OH2 TIP3 2403 -31.175 21.527 37.677 1.00 0.00 TIP3 O +ATOM 31474 H1 TIP3 2403 -31.513 21.271 38.557 1.00 0.00 TIP3 H +ATOM 31475 H2 TIP3 2403 -31.931 21.306 37.102 1.00 0.00 TIP3 H +ATOM 31476 OH2 TIP3 2404 -28.501 20.745 36.781 1.00 0.00 TIP3 O +ATOM 31477 H1 TIP3 2404 -29.464 20.733 36.882 1.00 0.00 TIP3 H +ATOM 31478 H2 TIP3 2404 -28.214 20.053 37.409 1.00 0.00 TIP3 H +ATOM 31479 OH2 TIP3 2405 -26.950 19.346 38.657 1.00 0.00 TIP3 O +ATOM 31480 H1 TIP3 2405 -26.934 18.371 38.616 1.00 0.00 TIP3 H +ATOM 31481 H2 TIP3 2405 -27.170 19.561 39.577 1.00 0.00 TIP3 H +ATOM 31482 OH2 TIP3 2406 -37.033 20.573 37.797 1.00 0.00 TIP3 O +ATOM 31483 H1 TIP3 2406 -36.923 19.829 37.173 1.00 0.00 TIP3 H +ATOM 31484 H2 TIP3 2406 -37.237 20.090 38.625 1.00 0.00 TIP3 H +ATOM 31485 OH2 TIP3 2407 -32.282 16.651 36.708 1.00 0.00 TIP3 O +ATOM 31486 H1 TIP3 2407 -31.625 15.930 36.724 1.00 0.00 TIP3 H +ATOM 31487 H2 TIP3 2407 -32.374 16.752 35.742 1.00 0.00 TIP3 H +ATOM 31488 OH2 TIP3 2408 -31.879 18.211 38.867 1.00 0.00 TIP3 O +ATOM 31489 H1 TIP3 2408 -32.095 17.698 38.050 1.00 0.00 TIP3 H +ATOM 31490 H2 TIP3 2408 -32.458 18.987 38.765 1.00 0.00 TIP3 H +ATOM 31491 OH2 TIP3 2409 -32.436 35.212 22.041 1.00 0.00 TIP3 O +ATOM 31492 H1 TIP3 2409 -31.465 35.188 21.996 1.00 0.00 TIP3 H +ATOM 31493 H2 TIP3 2409 -32.604 35.723 21.239 1.00 0.00 TIP3 H +ATOM 31494 OH2 TIP3 2410 -38.595 29.705 21.435 1.00 0.00 TIP3 O +ATOM 31495 H1 TIP3 2410 -37.675 29.727 21.700 1.00 0.00 TIP3 H +ATOM 31496 H2 TIP3 2410 -38.650 28.990 20.792 1.00 0.00 TIP3 H +ATOM 31497 OH2 TIP3 2411 40.433 35.313 26.241 1.00 0.00 TIP3 O +ATOM 31498 H1 TIP3 2411 39.689 34.775 25.928 1.00 0.00 TIP3 H +ATOM 31499 H2 TIP3 2411 40.636 34.734 27.000 1.00 0.00 TIP3 H +ATOM 31500 OH2 TIP3 2412 -38.845 33.299 28.118 1.00 0.00 TIP3 O +ATOM 31501 H1 TIP3 2412 -39.413 32.523 28.280 1.00 0.00 TIP3 H +ATOM 31502 H2 TIP3 2412 -38.763 33.692 29.015 1.00 0.00 TIP3 H +ATOM 31503 OH2 TIP3 2413 -21.743 33.879 31.463 1.00 0.00 TIP3 O +ATOM 31504 H1 TIP3 2413 -21.653 34.268 32.334 1.00 0.00 TIP3 H +ATOM 31505 H2 TIP3 2413 -21.231 34.511 30.899 1.00 0.00 TIP3 H +ATOM 31506 OH2 TIP3 2414 -22.176 33.576 34.271 1.00 0.00 TIP3 O +ATOM 31507 H1 TIP3 2414 -22.624 32.845 33.796 1.00 0.00 TIP3 H +ATOM 31508 H2 TIP3 2414 -21.688 33.086 34.950 1.00 0.00 TIP3 H +ATOM 31509 OH2 TIP3 2415 -23.721 29.321 38.883 1.00 0.00 TIP3 O +ATOM 31510 H1 TIP3 2415 -24.636 29.321 39.227 1.00 0.00 TIP3 H +ATOM 31511 H2 TIP3 2415 -23.359 30.144 39.266 1.00 0.00 TIP3 H +ATOM 31512 OH2 TIP3 2416 -22.390 27.677 24.284 1.00 0.00 TIP3 O +ATOM 31513 H1 TIP3 2416 -21.508 28.048 24.478 1.00 0.00 TIP3 H +ATOM 31514 H2 TIP3 2416 -22.410 26.979 24.979 1.00 0.00 TIP3 H +ATOM 31515 OH2 TIP3 2417 -22.038 25.777 26.189 1.00 0.00 TIP3 O +ATOM 31516 H1 TIP3 2417 -22.792 25.270 26.553 1.00 0.00 TIP3 H +ATOM 31517 H2 TIP3 2417 -21.443 25.859 26.955 1.00 0.00 TIP3 H +ATOM 31518 OH2 TIP3 2418 -22.316 28.434 31.170 1.00 0.00 TIP3 O +ATOM 31519 H1 TIP3 2418 -21.511 28.039 30.790 1.00 0.00 TIP3 H +ATOM 31520 H2 TIP3 2418 -22.129 29.383 31.025 1.00 0.00 TIP3 H +ATOM 31521 OH2 TIP3 2419 -23.724 31.347 33.418 1.00 0.00 TIP3 O +ATOM 31522 H1 TIP3 2419 -24.409 31.704 34.007 1.00 0.00 TIP3 H +ATOM 31523 H2 TIP3 2419 -24.266 30.963 32.697 1.00 0.00 TIP3 H +ATOM 31524 OH2 TIP3 2420 -21.813 25.505 22.600 1.00 0.00 TIP3 O +ATOM 31525 H1 TIP3 2420 -22.247 25.869 21.798 1.00 0.00 TIP3 H +ATOM 31526 H2 TIP3 2420 -21.783 26.271 23.192 1.00 0.00 TIP3 H +ATOM 31527 OH2 TIP3 2421 -24.213 24.210 26.774 1.00 0.00 TIP3 O +ATOM 31528 H1 TIP3 2421 -24.351 23.254 26.710 1.00 0.00 TIP3 H +ATOM 31529 H2 TIP3 2421 -24.514 24.415 27.682 1.00 0.00 TIP3 H +ATOM 31530 OH2 TIP3 2422 -39.179 26.210 30.969 1.00 0.00 TIP3 O +ATOM 31531 H1 TIP3 2422 -39.042 26.114 30.002 1.00 0.00 TIP3 H +ATOM 31532 H2 TIP3 2422 -38.243 26.095 31.262 1.00 0.00 TIP3 H +ATOM 31533 OH2 TIP3 2423 -23.336 26.204 36.475 1.00 0.00 TIP3 O +ATOM 31534 H1 TIP3 2423 -22.741 25.425 36.576 1.00 0.00 TIP3 H +ATOM 31535 H2 TIP3 2423 -22.720 26.959 36.461 1.00 0.00 TIP3 H +ATOM 31536 OH2 TIP3 2424 -21.858 24.047 37.114 1.00 0.00 TIP3 O +ATOM 31537 H1 TIP3 2424 -22.744 23.658 36.953 1.00 0.00 TIP3 H +ATOM 31538 H2 TIP3 2424 -21.286 23.266 37.030 1.00 0.00 TIP3 H +ATOM 31539 OH2 TIP3 2425 -24.591 21.794 25.199 1.00 0.00 TIP3 O +ATOM 31540 H1 TIP3 2425 -24.266 20.871 25.323 1.00 0.00 TIP3 H +ATOM 31541 H2 TIP3 2425 -23.773 22.203 24.875 1.00 0.00 TIP3 H +ATOM 31542 OH2 TIP3 2426 -23.906 22.346 30.681 1.00 0.00 TIP3 O +ATOM 31543 H1 TIP3 2426 -22.943 22.566 30.659 1.00 0.00 TIP3 H +ATOM 31544 H2 TIP3 2426 -24.084 22.488 31.622 1.00 0.00 TIP3 H +ATOM 31545 OH2 TIP3 2427 -23.849 23.078 33.403 1.00 0.00 TIP3 O +ATOM 31546 H1 TIP3 2427 -24.733 23.351 33.728 1.00 0.00 TIP3 H +ATOM 31547 H2 TIP3 2427 -23.411 23.938 33.206 1.00 0.00 TIP3 H +ATOM 31548 OH2 TIP3 2428 -39.487 21.740 37.070 1.00 0.00 TIP3 O +ATOM 31549 H1 TIP3 2428 -38.610 21.347 37.129 1.00 0.00 TIP3 H +ATOM 31550 H2 TIP3 2428 -40.096 21.003 37.235 1.00 0.00 TIP3 H +ATOM 31551 OH2 TIP3 2429 -21.218 17.310 38.872 1.00 0.00 TIP3 O +ATOM 31552 H1 TIP3 2429 -21.359 16.497 38.343 1.00 0.00 TIP3 H +ATOM 31553 H2 TIP3 2429 -21.555 17.993 38.261 1.00 0.00 TIP3 H +ATOM 31554 OH2 TIP3 2430 -23.915 19.108 25.240 1.00 0.00 TIP3 O +ATOM 31555 H1 TIP3 2430 -23.635 18.703 26.094 1.00 0.00 TIP3 H +ATOM 31556 H2 TIP3 2430 -24.482 18.415 24.836 1.00 0.00 TIP3 H +ATOM 31557 OH2 TIP3 2431 -38.324 19.790 29.908 1.00 0.00 TIP3 O +ATOM 31558 H1 TIP3 2431 -37.801 19.035 30.205 1.00 0.00 TIP3 H +ATOM 31559 H2 TIP3 2431 -37.871 20.563 30.276 1.00 0.00 TIP3 H +ATOM 31560 OH2 TIP3 2432 -39.607 23.083 31.155 1.00 0.00 TIP3 O +ATOM 31561 H1 TIP3 2432 -39.648 22.961 30.180 1.00 0.00 TIP3 H +ATOM 31562 H2 TIP3 2432 -39.537 24.042 31.112 1.00 0.00 TIP3 H +ATOM 31563 OH2 TIP3 2433 -22.127 19.194 37.120 1.00 0.00 TIP3 O +ATOM 31564 H1 TIP3 2433 -23.021 19.594 37.219 1.00 0.00 TIP3 H +ATOM 31565 H2 TIP3 2433 -22.363 18.739 36.300 1.00 0.00 TIP3 H +ATOM 31566 OH2 TIP3 2434 -22.026 19.052 21.927 1.00 0.00 TIP3 O +ATOM 31567 H1 TIP3 2434 -21.651 18.523 21.215 1.00 0.00 TIP3 H +ATOM 31568 H2 TIP3 2434 -21.433 19.820 21.861 1.00 0.00 TIP3 H +ATOM 31569 OH2 TIP3 2435 -39.730 18.928 23.964 1.00 0.00 TIP3 O +ATOM 31570 H1 TIP3 2435 -40.519 19.094 24.517 1.00 0.00 TIP3 H +ATOM 31571 H2 TIP3 2435 -39.234 19.770 23.945 1.00 0.00 TIP3 H +ATOM 31572 OH2 TIP3 2436 -25.032 34.091 26.871 1.00 0.00 TIP3 O +ATOM 31573 H1 TIP3 2436 -24.332 33.844 26.235 1.00 0.00 TIP3 H +ATOM 31574 H2 TIP3 2436 -24.521 34.619 27.505 1.00 0.00 TIP3 H +ATOM 31575 OH2 TIP3 2437 40.620 17.530 33.307 1.00 0.00 TIP3 O +ATOM 31576 H1 TIP3 2437 39.809 17.420 33.824 1.00 0.00 TIP3 H +ATOM 31577 H2 TIP3 2437 40.280 18.274 32.747 1.00 0.00 TIP3 H +ATOM 31578 OH2 TIP3 2438 -38.005 31.642 37.315 1.00 0.00 TIP3 O +ATOM 31579 H1 TIP3 2438 -38.586 31.080 36.816 1.00 0.00 TIP3 H +ATOM 31580 H2 TIP3 2438 -37.629 31.018 37.985 1.00 0.00 TIP3 H +ATOM 31581 OH2 TIP3 2439 -34.715 32.036 33.631 1.00 0.00 TIP3 O +ATOM 31582 H1 TIP3 2439 -34.995 32.942 33.396 1.00 0.00 TIP3 H +ATOM 31583 H2 TIP3 2439 -33.770 32.105 33.370 1.00 0.00 TIP3 H +ATOM 31584 OH2 TIP3 2440 -30.351 33.423 36.548 1.00 0.00 TIP3 O +ATOM 31585 H1 TIP3 2440 -30.213 33.099 37.464 1.00 0.00 TIP3 H +ATOM 31586 H2 TIP3 2440 -29.450 33.757 36.320 1.00 0.00 TIP3 H +ATOM 31587 OH2 TIP3 2441 -28.077 34.644 35.912 1.00 0.00 TIP3 O +ATOM 31588 H1 TIP3 2441 -27.279 34.188 35.629 1.00 0.00 TIP3 H +ATOM 31589 H2 TIP3 2441 -27.722 35.192 36.644 1.00 0.00 TIP3 H +ATOM 31590 OH2 TIP3 2442 -22.905 17.359 34.845 1.00 0.00 TIP3 O +ATOM 31591 H1 TIP3 2442 -23.858 17.632 34.783 1.00 0.00 TIP3 H +ATOM 31592 H2 TIP3 2442 -22.969 16.464 34.456 1.00 0.00 TIP3 H +ATOM 31593 OH2 TIP3 2443 -37.307 35.151 33.576 1.00 0.00 TIP3 O +ATOM 31594 H1 TIP3 2443 -38.047 35.731 33.279 1.00 0.00 TIP3 H +ATOM 31595 H2 TIP3 2443 -37.522 35.092 34.513 1.00 0.00 TIP3 H +ATOM 31596 OH2 TIP3 2444 -34.800 34.761 32.721 1.00 0.00 TIP3 O +ATOM 31597 H1 TIP3 2444 -35.682 34.951 33.121 1.00 0.00 TIP3 H +ATOM 31598 H2 TIP3 2444 -34.832 35.344 31.943 1.00 0.00 TIP3 H +ATOM 31599 OH2 TIP3 2445 -30.078 34.719 31.862 1.00 0.00 TIP3 O +ATOM 31600 H1 TIP3 2445 -30.529 35.306 31.233 1.00 0.00 TIP3 H +ATOM 31601 H2 TIP3 2445 -29.908 35.330 32.619 1.00 0.00 TIP3 H +ATOM 31602 OH2 TIP3 2446 -27.813 33.462 32.940 1.00 0.00 TIP3 O +ATOM 31603 H1 TIP3 2446 -28.634 33.825 32.561 1.00 0.00 TIP3 H +ATOM 31604 H2 TIP3 2446 -27.287 34.282 32.907 1.00 0.00 TIP3 H +ATOM 31605 OH2 TIP3 2447 -25.248 35.072 33.141 1.00 0.00 TIP3 O +ATOM 31606 H1 TIP3 2447 -25.263 36.041 32.961 1.00 0.00 TIP3 H +ATOM 31607 H2 TIP3 2447 -25.001 34.746 32.255 1.00 0.00 TIP3 H +ATOM 31608 OH2 TIP3 2448 -37.755 33.889 30.517 1.00 0.00 TIP3 O +ATOM 31609 H1 TIP3 2448 -37.855 33.499 31.404 1.00 0.00 TIP3 H +ATOM 31610 H2 TIP3 2448 -36.946 33.460 30.181 1.00 0.00 TIP3 H +ATOM 31611 OH2 TIP3 2449 -35.755 32.583 29.274 1.00 0.00 TIP3 O +ATOM 31612 H1 TIP3 2449 -35.890 31.647 29.528 1.00 0.00 TIP3 H +ATOM 31613 H2 TIP3 2449 -34.869 32.757 29.663 1.00 0.00 TIP3 H +ATOM 31614 OH2 TIP3 2450 -33.107 33.079 30.136 1.00 0.00 TIP3 O +ATOM 31615 H1 TIP3 2450 -32.972 32.146 29.907 1.00 0.00 TIP3 H +ATOM 31616 H2 TIP3 2450 -33.027 33.077 31.107 1.00 0.00 TIP3 H +ATOM 31617 OH2 TIP3 2451 -29.687 18.754 29.124 1.00 0.00 TIP3 O +ATOM 31618 H1 TIP3 2451 -30.302 18.139 29.575 1.00 0.00 TIP3 H +ATOM 31619 H2 TIP3 2451 -29.070 18.128 28.718 1.00 0.00 TIP3 H +ATOM 31620 OH2 TIP3 2452 -24.522 16.731 29.262 1.00 0.00 TIP3 O +ATOM 31621 H1 TIP3 2452 -23.911 17.358 28.796 1.00 0.00 TIP3 H +ATOM 31622 H2 TIP3 2452 -25.399 17.125 29.087 1.00 0.00 TIP3 H +ATOM 31623 OH2 TIP3 2453 -22.862 18.055 27.582 1.00 0.00 TIP3 O +ATOM 31624 H1 TIP3 2453 -22.174 17.465 27.182 1.00 0.00 TIP3 H +ATOM 31625 H2 TIP3 2453 -22.323 18.873 27.711 1.00 0.00 TIP3 H +ATOM 31626 OH2 TIP3 2454 -37.199 17.395 27.110 1.00 0.00 TIP3 O +ATOM 31627 H1 TIP3 2454 -38.052 17.200 26.654 1.00 0.00 TIP3 H +ATOM 31628 H2 TIP3 2454 -36.843 16.487 27.075 1.00 0.00 TIP3 H +ATOM 31629 OH2 TIP3 2455 -38.310 17.056 22.869 1.00 0.00 TIP3 O +ATOM 31630 H1 TIP3 2455 -38.014 17.793 22.332 1.00 0.00 TIP3 H +ATOM 31631 H2 TIP3 2455 -39.032 17.520 23.373 1.00 0.00 TIP3 H +ATOM 31632 OH2 TIP3 2456 -32.828 17.343 26.869 1.00 0.00 TIP3 O +ATOM 31633 H1 TIP3 2456 -31.907 17.626 26.798 1.00 0.00 TIP3 H +ATOM 31634 H2 TIP3 2456 -32.868 17.069 27.789 1.00 0.00 TIP3 H +ATOM 31635 OH2 TIP3 2457 -27.121 17.340 28.489 1.00 0.00 TIP3 O +ATOM 31636 H1 TIP3 2457 -27.139 17.404 27.525 1.00 0.00 TIP3 H +ATOM 31637 H2 TIP3 2457 -27.441 16.415 28.645 1.00 0.00 TIP3 H +ATOM 31638 OH2 TIP3 2458 -25.847 17.351 24.187 1.00 0.00 TIP3 O +ATOM 31639 H1 TIP3 2458 -26.607 17.911 23.998 1.00 0.00 TIP3 H +ATOM 31640 H2 TIP3 2458 -26.270 16.507 24.448 1.00 0.00 TIP3 H +ATOM 31641 OH2 TIP3 2459 -38.577 33.151 23.862 1.00 0.00 TIP3 O +ATOM 31642 H1 TIP3 2459 -39.201 33.132 23.134 1.00 0.00 TIP3 H +ATOM 31643 H2 TIP3 2459 -38.514 34.113 23.981 1.00 0.00 TIP3 H +ATOM 31644 OH2 TIP3 2460 -36.085 19.368 21.666 1.00 0.00 TIP3 O +ATOM 31645 H1 TIP3 2460 -35.853 18.584 21.148 1.00 0.00 TIP3 H +ATOM 31646 H2 TIP3 2460 -35.362 19.380 22.311 1.00 0.00 TIP3 H +ATOM 31647 OH2 TIP3 2461 -31.619 19.222 23.731 1.00 0.00 TIP3 O +ATOM 31648 H1 TIP3 2461 -31.416 18.731 24.535 1.00 0.00 TIP3 H +ATOM 31649 H2 TIP3 2461 -31.534 20.131 24.109 1.00 0.00 TIP3 H +ATOM 31650 OH2 TIP3 2462 -29.701 34.400 22.184 1.00 0.00 TIP3 O +ATOM 31651 H1 TIP3 2462 -28.826 34.742 21.935 1.00 0.00 TIP3 H +ATOM 31652 H2 TIP3 2462 -29.920 33.933 21.347 1.00 0.00 TIP3 H +ATOM 31653 OH2 TIP3 2463 -23.189 33.883 24.897 1.00 0.00 TIP3 O +ATOM 31654 H1 TIP3 2463 -23.295 33.077 24.346 1.00 0.00 TIP3 H +ATOM 31655 H2 TIP3 2463 -23.119 34.614 24.239 1.00 0.00 TIP3 H +ATOM 31656 OH2 TIP3 2464 -37.377 17.923 36.600 1.00 0.00 TIP3 O +ATOM 31657 H1 TIP3 2464 -37.795 17.086 36.872 1.00 0.00 TIP3 H +ATOM 31658 H2 TIP3 2464 -36.472 17.802 36.973 1.00 0.00 TIP3 H +ATOM 31659 OH2 TIP3 2465 -35.404 17.325 38.270 1.00 0.00 TIP3 O +ATOM 31660 H1 TIP3 2465 -34.519 16.999 38.019 1.00 0.00 TIP3 H +ATOM 31661 H2 TIP3 2465 -35.769 16.495 38.621 1.00 0.00 TIP3 H +ATOM 31662 OH2 TIP3 2466 -27.138 16.488 38.522 1.00 0.00 TIP3 O +ATOM 31663 H1 TIP3 2466 -26.862 16.074 39.367 1.00 0.00 TIP3 H +ATOM 31664 H2 TIP3 2466 -26.304 16.658 38.028 1.00 0.00 TIP3 H +ATOM 31665 OH2 TIP3 2467 -23.776 32.643 36.988 1.00 0.00 TIP3 O +ATOM 31666 H1 TIP3 2467 -24.552 32.517 36.398 1.00 0.00 TIP3 H +ATOM 31667 H2 TIP3 2467 -23.895 33.592 37.195 1.00 0.00 TIP3 H +ATOM 31668 OH2 TIP3 2468 -9.306 26.512 26.912 1.00 0.00 TIP3 O +ATOM 31669 H1 TIP3 2468 -9.381 27.487 26.940 1.00 0.00 TIP3 H +ATOM 31670 H2 TIP3 2468 -10.069 26.281 26.358 1.00 0.00 TIP3 H +ATOM 31671 OH2 TIP3 2469 -10.477 25.736 30.453 1.00 0.00 TIP3 O +ATOM 31672 H1 TIP3 2469 -10.485 25.117 31.198 1.00 0.00 TIP3 H +ATOM 31673 H2 TIP3 2469 -10.882 25.214 29.738 1.00 0.00 TIP3 H +ATOM 31674 OH2 TIP3 2470 -18.130 25.447 31.975 1.00 0.00 TIP3 O +ATOM 31675 H1 TIP3 2470 -18.080 24.743 32.656 1.00 0.00 TIP3 H +ATOM 31676 H2 TIP3 2470 -17.372 25.973 32.251 1.00 0.00 TIP3 H +ATOM 31677 OH2 TIP3 2471 -6.849 28.691 28.754 1.00 0.00 TIP3 O +ATOM 31678 H1 TIP3 2471 -7.211 27.977 29.285 1.00 0.00 TIP3 H +ATOM 31679 H2 TIP3 2471 -6.753 29.386 29.424 1.00 0.00 TIP3 H +ATOM 31680 OH2 TIP3 2472 -17.497 29.942 30.252 1.00 0.00 TIP3 O +ATOM 31681 H1 TIP3 2472 -17.725 29.013 30.020 1.00 0.00 TIP3 H +ATOM 31682 H2 TIP3 2472 -16.566 29.936 30.007 1.00 0.00 TIP3 H +ATOM 31683 OH2 TIP3 2473 -20.624 23.383 25.999 1.00 0.00 TIP3 O +ATOM 31684 H1 TIP3 2473 -20.980 24.285 25.928 1.00 0.00 TIP3 H +ATOM 31685 H2 TIP3 2473 -21.117 22.906 25.323 1.00 0.00 TIP3 H +ATOM 31686 OH2 TIP3 2474 -19.807 25.674 28.182 1.00 0.00 TIP3 O +ATOM 31687 H1 TIP3 2474 -19.536 24.828 28.592 1.00 0.00 TIP3 H +ATOM 31688 H2 TIP3 2474 -19.174 25.774 27.446 1.00 0.00 TIP3 H +ATOM 31689 OH2 TIP3 2475 -9.666 33.843 28.968 1.00 0.00 TIP3 O +ATOM 31690 H1 TIP3 2475 -9.005 33.161 28.714 1.00 0.00 TIP3 H +ATOM 31691 H2 TIP3 2475 -9.917 33.508 29.832 1.00 0.00 TIP3 H +ATOM 31692 OH2 TIP3 2476 -12.126 28.159 30.990 1.00 0.00 TIP3 O +ATOM 31693 H1 TIP3 2476 -11.783 27.549 30.315 1.00 0.00 TIP3 H +ATOM 31694 H2 TIP3 2476 -11.280 28.319 31.458 1.00 0.00 TIP3 H +ATOM 31695 OH2 TIP3 2477 -3.533 19.835 31.638 1.00 0.00 TIP3 O +ATOM 31696 H1 TIP3 2477 -3.332 20.403 32.417 1.00 0.00 TIP3 H +ATOM 31697 H2 TIP3 2477 -2.936 20.229 30.980 1.00 0.00 TIP3 H +ATOM 31698 OH2 TIP3 2478 -8.944 22.612 31.264 1.00 0.00 TIP3 O +ATOM 31699 H1 TIP3 2478 -8.769 21.655 31.290 1.00 0.00 TIP3 H +ATOM 31700 H2 TIP3 2478 -9.056 22.730 30.300 1.00 0.00 TIP3 H +ATOM 31701 OH2 TIP3 2479 -15.868 20.695 28.464 1.00 0.00 TIP3 O +ATOM 31702 H1 TIP3 2479 -15.710 21.522 27.948 1.00 0.00 TIP3 H +ATOM 31703 H2 TIP3 2479 -16.196 20.116 27.737 1.00 0.00 TIP3 H +ATOM 31704 OH2 TIP3 2480 -8.082 20.784 26.881 1.00 0.00 TIP3 O +ATOM 31705 H1 TIP3 2480 -7.422 20.469 27.542 1.00 0.00 TIP3 H +ATOM 31706 H2 TIP3 2480 -7.537 21.311 26.298 1.00 0.00 TIP3 H +ATOM 31707 OH2 TIP3 2481 -19.206 23.142 29.176 1.00 0.00 TIP3 O +ATOM 31708 H1 TIP3 2481 -18.557 22.607 29.666 1.00 0.00 TIP3 H +ATOM 31709 H2 TIP3 2481 -19.052 22.816 28.269 1.00 0.00 TIP3 H +ATOM 31710 OH2 TIP3 2482 -14.087 24.683 28.617 1.00 0.00 TIP3 O +ATOM 31711 H1 TIP3 2482 -13.361 24.095 28.888 1.00 0.00 TIP3 H +ATOM 31712 H2 TIP3 2482 -14.535 24.078 27.989 1.00 0.00 TIP3 H +ATOM 31713 OH2 TIP3 2483 -3.109 21.210 33.925 1.00 0.00 TIP3 O +ATOM 31714 H1 TIP3 2483 -3.665 22.009 33.791 1.00 0.00 TIP3 H +ATOM 31715 H2 TIP3 2483 -3.055 21.170 34.891 1.00 0.00 TIP3 H +ATOM 31716 OH2 TIP3 2484 -16.899 19.606 32.485 1.00 0.00 TIP3 O +ATOM 31717 H1 TIP3 2484 -17.172 20.197 31.748 1.00 0.00 TIP3 H +ATOM 31718 H2 TIP3 2484 -17.541 19.875 33.176 1.00 0.00 TIP3 H +ATOM 31719 OH2 TIP3 2485 -9.675 29.095 26.008 1.00 0.00 TIP3 O +ATOM 31720 H1 TIP3 2485 -9.902 28.891 25.075 1.00 0.00 TIP3 H +ATOM 31721 H2 TIP3 2485 -9.971 30.027 26.101 1.00 0.00 TIP3 H +ATOM 31722 OH2 TIP3 2486 -14.422 27.248 32.706 1.00 0.00 TIP3 O +ATOM 31723 H1 TIP3 2486 -15.000 27.775 33.290 1.00 0.00 TIP3 H +ATOM 31724 H2 TIP3 2486 -13.637 27.803 32.529 1.00 0.00 TIP3 H +ATOM 31725 OH2 TIP3 2487 -6.268 20.092 28.793 1.00 0.00 TIP3 O +ATOM 31726 H1 TIP3 2487 -6.499 19.395 29.410 1.00 0.00 TIP3 H +ATOM 31727 H2 TIP3 2487 -5.611 20.587 29.316 1.00 0.00 TIP3 H +ATOM 31728 OH2 TIP3 2488 -17.326 21.482 30.562 1.00 0.00 TIP3 O +ATOM 31729 H1 TIP3 2488 -16.686 22.161 30.860 1.00 0.00 TIP3 H +ATOM 31730 H2 TIP3 2488 -16.840 21.087 29.789 1.00 0.00 TIP3 H +ATOM 31731 OH2 TIP3 2489 -15.993 29.301 33.917 1.00 0.00 TIP3 O +ATOM 31732 H1 TIP3 2489 -16.046 30.251 33.655 1.00 0.00 TIP3 H +ATOM 31733 H2 TIP3 2489 -16.930 29.172 34.225 1.00 0.00 TIP3 H +ATOM 31734 OH2 TIP3 2490 -19.908 28.896 24.305 1.00 0.00 TIP3 O +ATOM 31735 H1 TIP3 2490 -20.118 29.285 23.444 1.00 0.00 TIP3 H +ATOM 31736 H2 TIP3 2490 -19.760 29.674 24.888 1.00 0.00 TIP3 H +ATOM 31737 OH2 TIP3 2491 -6.283 30.555 31.117 1.00 0.00 TIP3 O +ATOM 31738 H1 TIP3 2491 -7.251 30.677 31.241 1.00 0.00 TIP3 H +ATOM 31739 H2 TIP3 2491 -6.014 31.465 30.889 1.00 0.00 TIP3 H +ATOM 31740 OH2 TIP3 2492 -5.957 18.829 32.470 1.00 0.00 TIP3 O +ATOM 31741 H1 TIP3 2492 -6.669 19.477 32.382 1.00 0.00 TIP3 H +ATOM 31742 H2 TIP3 2492 -5.233 19.236 31.949 1.00 0.00 TIP3 H +ATOM 31743 OH2 TIP3 2493 -7.962 32.317 27.688 1.00 0.00 TIP3 O +ATOM 31744 H1 TIP3 2493 -7.575 31.576 27.181 1.00 0.00 TIP3 H +ATOM 31745 H2 TIP3 2493 -7.496 33.114 27.376 1.00 0.00 TIP3 H +ATOM 31746 OH2 TIP3 2494 -6.740 30.285 26.219 1.00 0.00 TIP3 O +ATOM 31747 H1 TIP3 2494 -7.064 29.605 25.594 1.00 0.00 TIP3 H +ATOM 31748 H2 TIP3 2494 -6.761 29.761 27.047 1.00 0.00 TIP3 H +ATOM 31749 OH2 TIP3 2495 -5.217 28.877 34.725 1.00 0.00 TIP3 O +ATOM 31750 H1 TIP3 2495 -5.041 28.192 34.039 1.00 0.00 TIP3 H +ATOM 31751 H2 TIP3 2495 -4.968 29.693 34.248 1.00 0.00 TIP3 H +ATOM 31752 OH2 TIP3 2496 -10.689 25.802 24.468 1.00 0.00 TIP3 O +ATOM 31753 H1 TIP3 2496 -11.365 26.402 24.090 1.00 0.00 TIP3 H +ATOM 31754 H2 TIP3 2496 -10.021 25.812 23.770 1.00 0.00 TIP3 H +ATOM 31755 OH2 TIP3 2497 -10.605 24.206 21.528 1.00 0.00 TIP3 O +ATOM 31756 H1 TIP3 2497 -9.853 24.330 22.117 1.00 0.00 TIP3 H +ATOM 31757 H2 TIP3 2497 -10.295 23.564 20.892 1.00 0.00 TIP3 H +ATOM 31758 OH2 TIP3 2498 -3.290 25.191 32.726 1.00 0.00 TIP3 O +ATOM 31759 H1 TIP3 2498 -3.928 25.929 32.758 1.00 0.00 TIP3 H +ATOM 31760 H2 TIP3 2498 -2.767 25.447 31.944 1.00 0.00 TIP3 H +ATOM 31761 OH2 TIP3 2499 -7.206 25.942 25.390 1.00 0.00 TIP3 O +ATOM 31762 H1 TIP3 2499 -7.969 26.213 25.960 1.00 0.00 TIP3 H +ATOM 31763 H2 TIP3 2499 -6.760 25.315 25.997 1.00 0.00 TIP3 H +ATOM 31764 OH2 TIP3 2500 -7.291 24.121 34.543 1.00 0.00 TIP3 O +ATOM 31765 H1 TIP3 2500 -7.302 24.954 35.041 1.00 0.00 TIP3 H +ATOM 31766 H2 TIP3 2500 -7.910 24.389 33.836 1.00 0.00 TIP3 H +ATOM 31767 OH2 TIP3 2501 -15.596 26.621 27.398 1.00 0.00 TIP3 O +ATOM 31768 H1 TIP3 2501 -16.003 26.291 26.557 1.00 0.00 TIP3 H +ATOM 31769 H2 TIP3 2501 -14.987 25.887 27.630 1.00 0.00 TIP3 H +ATOM 31770 OH2 TIP3 2502 -14.202 30.023 29.835 1.00 0.00 TIP3 O +ATOM 31771 H1 TIP3 2502 -14.210 29.518 29.002 1.00 0.00 TIP3 H +ATOM 31772 H2 TIP3 2502 -13.376 29.700 30.264 1.00 0.00 TIP3 H +ATOM 31773 OH2 TIP3 2503 -15.325 25.389 31.007 1.00 0.00 TIP3 O +ATOM 31774 H1 TIP3 2503 -14.775 25.393 30.194 1.00 0.00 TIP3 H +ATOM 31775 H2 TIP3 2503 -14.839 25.995 31.605 1.00 0.00 TIP3 H +ATOM 31776 OH2 TIP3 2504 -8.865 30.946 31.684 1.00 0.00 TIP3 O +ATOM 31777 H1 TIP3 2504 -9.167 31.556 32.363 1.00 0.00 TIP3 H +ATOM 31778 H2 TIP3 2504 -9.092 30.077 32.087 1.00 0.00 TIP3 H +ATOM 31779 OH2 TIP3 2505 -14.244 29.846 35.733 1.00 0.00 TIP3 O +ATOM 31780 H1 TIP3 2505 -14.737 30.520 36.251 1.00 0.00 TIP3 H +ATOM 31781 H2 TIP3 2505 -14.939 29.581 35.095 1.00 0.00 TIP3 H +ATOM 31782 OH2 TIP3 2506 -8.307 25.031 23.096 1.00 0.00 TIP3 O +ATOM 31783 H1 TIP3 2506 -7.884 25.444 23.887 1.00 0.00 TIP3 H +ATOM 31784 H2 TIP3 2506 -8.038 25.644 22.369 1.00 0.00 TIP3 H +ATOM 31785 OH2 TIP3 2507 -17.367 26.012 34.740 1.00 0.00 TIP3 O +ATOM 31786 H1 TIP3 2507 -17.318 26.597 35.517 1.00 0.00 TIP3 H +ATOM 31787 H2 TIP3 2507 -18.336 25.970 34.650 1.00 0.00 TIP3 H +ATOM 31788 OH2 TIP3 2508 -10.551 31.937 26.479 1.00 0.00 TIP3 O +ATOM 31789 H1 TIP3 2508 -10.273 32.176 27.372 1.00 0.00 TIP3 H +ATOM 31790 H2 TIP3 2508 -11.217 32.603 26.273 1.00 0.00 TIP3 H +ATOM 31791 OH2 TIP3 2509 -16.070 31.784 36.388 1.00 0.00 TIP3 O +ATOM 31792 H1 TIP3 2509 -16.204 31.753 35.434 1.00 0.00 TIP3 H +ATOM 31793 H2 TIP3 2509 -16.984 31.677 36.725 1.00 0.00 TIP3 H +ATOM 31794 OH2 TIP3 2510 -17.353 26.026 25.332 1.00 0.00 TIP3 O +ATOM 31795 H1 TIP3 2510 -16.995 26.499 24.557 1.00 0.00 TIP3 H +ATOM 31796 H2 TIP3 2510 -17.173 25.137 24.925 1.00 0.00 TIP3 H +ATOM 31797 OH2 TIP3 2511 -3.472 31.257 21.494 1.00 0.00 TIP3 O +ATOM 31798 H1 TIP3 2511 -3.430 32.220 21.354 1.00 0.00 TIP3 H +ATOM 31799 H2 TIP3 2511 -2.613 30.992 21.176 1.00 0.00 TIP3 H +ATOM 31800 OH2 TIP3 2512 -20.537 28.065 33.861 1.00 0.00 TIP3 O +ATOM 31801 H1 TIP3 2512 -21.013 27.981 33.016 1.00 0.00 TIP3 H +ATOM 31802 H2 TIP3 2512 -20.472 27.113 34.086 1.00 0.00 TIP3 H +ATOM 31803 OH2 TIP3 2513 -20.755 30.734 30.706 1.00 0.00 TIP3 O +ATOM 31804 H1 TIP3 2513 -19.808 30.781 30.516 1.00 0.00 TIP3 H +ATOM 31805 H2 TIP3 2513 -20.927 31.636 31.029 1.00 0.00 TIP3 H +ATOM 31806 OH2 TIP3 2514 -2.587 31.504 36.264 1.00 0.00 TIP3 O +ATOM 31807 H1 TIP3 2514 -2.708 30.545 36.338 1.00 0.00 TIP3 H +ATOM 31808 H2 TIP3 2514 -3.430 31.770 36.702 1.00 0.00 TIP3 H +ATOM 31809 OH2 TIP3 2515 -11.625 31.035 35.134 1.00 0.00 TIP3 O +ATOM 31810 H1 TIP3 2515 -11.555 31.867 35.654 1.00 0.00 TIP3 H +ATOM 31811 H2 TIP3 2515 -12.477 30.669 35.437 1.00 0.00 TIP3 H +ATOM 31812 OH2 TIP3 2516 -11.163 34.759 24.901 1.00 0.00 TIP3 O +ATOM 31813 H1 TIP3 2516 -11.288 34.734 23.937 1.00 0.00 TIP3 H +ATOM 31814 H2 TIP3 2516 -11.178 35.717 25.158 1.00 0.00 TIP3 H +ATOM 31815 OH2 TIP3 2517 -17.493 33.636 26.790 1.00 0.00 TIP3 O +ATOM 31816 H1 TIP3 2517 -17.381 33.293 27.704 1.00 0.00 TIP3 H +ATOM 31817 H2 TIP3 2517 -18.376 33.280 26.624 1.00 0.00 TIP3 H +ATOM 31818 OH2 TIP3 2518 -8.176 33.967 21.914 1.00 0.00 TIP3 O +ATOM 31819 H1 TIP3 2518 -7.653 33.235 21.488 1.00 0.00 TIP3 H +ATOM 31820 H2 TIP3 2518 -8.257 33.676 22.829 1.00 0.00 TIP3 H +ATOM 31821 OH2 TIP3 2519 -8.625 33.855 24.790 1.00 0.00 TIP3 O +ATOM 31822 H1 TIP3 2519 -9.586 34.034 24.912 1.00 0.00 TIP3 H +ATOM 31823 H2 TIP3 2519 -8.500 33.113 25.402 1.00 0.00 TIP3 H +ATOM 31824 OH2 TIP3 2520 -5.420 22.956 36.770 1.00 0.00 TIP3 O +ATOM 31825 H1 TIP3 2520 -5.915 23.404 36.063 1.00 0.00 TIP3 H +ATOM 31826 H2 TIP3 2520 -5.454 22.033 36.474 1.00 0.00 TIP3 H +ATOM 31827 OH2 TIP3 2521 -18.367 29.384 34.774 1.00 0.00 TIP3 O +ATOM 31828 H1 TIP3 2521 -18.135 29.028 35.657 1.00 0.00 TIP3 H +ATOM 31829 H2 TIP3 2521 -19.214 28.939 34.573 1.00 0.00 TIP3 H +ATOM 31830 OH2 TIP3 2522 -15.615 17.843 30.697 1.00 0.00 TIP3 O +ATOM 31831 H1 TIP3 2522 -16.513 17.706 30.340 1.00 0.00 TIP3 H +ATOM 31832 H2 TIP3 2522 -15.746 18.674 31.175 1.00 0.00 TIP3 H +ATOM 31833 OH2 TIP3 2523 -10.915 17.494 34.037 1.00 0.00 TIP3 O +ATOM 31834 H1 TIP3 2523 -10.540 17.080 34.836 1.00 0.00 TIP3 H +ATOM 31835 H2 TIP3 2523 -11.888 17.425 34.203 1.00 0.00 TIP3 H +ATOM 31836 OH2 TIP3 2524 -7.675 21.395 34.987 1.00 0.00 TIP3 O +ATOM 31837 H1 TIP3 2524 -8.247 21.162 35.758 1.00 0.00 TIP3 H +ATOM 31838 H2 TIP3 2524 -7.854 22.330 34.780 1.00 0.00 TIP3 H +ATOM 31839 OH2 TIP3 2525 -6.869 26.053 20.920 1.00 0.00 TIP3 O +ATOM 31840 H1 TIP3 2525 -6.943 25.929 19.965 1.00 0.00 TIP3 H +ATOM 31841 H2 TIP3 2525 -6.206 26.738 20.948 1.00 0.00 TIP3 H +ATOM 31842 OH2 TIP3 2526 -15.475 22.831 32.048 1.00 0.00 TIP3 O +ATOM 31843 H1 TIP3 2526 -16.238 22.864 32.656 1.00 0.00 TIP3 H +ATOM 31844 H2 TIP3 2526 -15.536 23.691 31.586 1.00 0.00 TIP3 H +ATOM 31845 OH2 TIP3 2527 -15.541 22.821 26.912 1.00 0.00 TIP3 O +ATOM 31846 H1 TIP3 2527 -16.488 22.750 26.697 1.00 0.00 TIP3 H +ATOM 31847 H2 TIP3 2527 -15.173 22.777 26.006 1.00 0.00 TIP3 H +ATOM 31848 OH2 TIP3 2528 -9.951 23.507 25.586 1.00 0.00 TIP3 O +ATOM 31849 H1 TIP3 2528 -10.449 24.288 25.249 1.00 0.00 TIP3 H +ATOM 31850 H2 TIP3 2528 -9.334 23.336 24.878 1.00 0.00 TIP3 H +ATOM 31851 OH2 TIP3 2529 -10.975 23.665 37.032 1.00 0.00 TIP3 O +ATOM 31852 H1 TIP3 2529 -11.471 22.872 37.346 1.00 0.00 TIP3 H +ATOM 31853 H2 TIP3 2529 -10.133 23.579 37.510 1.00 0.00 TIP3 H +ATOM 31854 OH2 TIP3 2530 -8.930 22.952 28.440 1.00 0.00 TIP3 O +ATOM 31855 H1 TIP3 2530 -9.296 23.508 27.732 1.00 0.00 TIP3 H +ATOM 31856 H2 TIP3 2530 -8.892 22.095 27.978 1.00 0.00 TIP3 H +ATOM 31857 OH2 TIP3 2531 -17.880 23.059 33.621 1.00 0.00 TIP3 O +ATOM 31858 H1 TIP3 2531 -17.729 23.465 34.490 1.00 0.00 TIP3 H +ATOM 31859 H2 TIP3 2531 -18.293 22.219 33.869 1.00 0.00 TIP3 H +ATOM 31860 OH2 TIP3 2532 -14.638 20.140 20.398 1.00 0.00 TIP3 O +ATOM 31861 H1 TIP3 2532 -14.883 20.105 21.334 1.00 0.00 TIP3 H +ATOM 31862 H2 TIP3 2532 -15.088 20.965 20.151 1.00 0.00 TIP3 H +ATOM 31863 OH2 TIP3 2533 -21.202 20.135 27.701 1.00 0.00 TIP3 O +ATOM 31864 H1 TIP3 2533 -20.489 20.114 28.374 1.00 0.00 TIP3 H +ATOM 31865 H2 TIP3 2533 -20.764 19.840 26.882 1.00 0.00 TIP3 H +ATOM 31866 OH2 TIP3 2534 -19.964 20.902 22.981 1.00 0.00 TIP3 O +ATOM 31867 H1 TIP3 2534 -19.361 21.445 22.434 1.00 0.00 TIP3 H +ATOM 31868 H2 TIP3 2534 -20.576 21.598 23.284 1.00 0.00 TIP3 H +ATOM 31869 OH2 TIP3 2535 -9.795 24.513 32.977 1.00 0.00 TIP3 O +ATOM 31870 H1 TIP3 2535 -9.381 23.817 32.422 1.00 0.00 TIP3 H +ATOM 31871 H2 TIP3 2535 -10.275 23.996 33.647 1.00 0.00 TIP3 H +ATOM 31872 OH2 TIP3 2536 -13.000 20.656 28.031 1.00 0.00 TIP3 O +ATOM 31873 H1 TIP3 2536 -13.950 20.524 28.215 1.00 0.00 TIP3 H +ATOM 31874 H2 TIP3 2536 -12.530 20.273 28.779 1.00 0.00 TIP3 H +ATOM 31875 OH2 TIP3 2537 -18.261 22.022 26.800 1.00 0.00 TIP3 O +ATOM 31876 H1 TIP3 2537 -19.065 22.266 26.299 1.00 0.00 TIP3 H +ATOM 31877 H2 TIP3 2537 -17.901 21.271 26.303 1.00 0.00 TIP3 H +ATOM 31878 OH2 TIP3 2538 -14.261 21.715 24.328 1.00 0.00 TIP3 O +ATOM 31879 H1 TIP3 2538 -13.489 22.218 24.574 1.00 0.00 TIP3 H +ATOM 31880 H2 TIP3 2538 -14.764 22.452 23.887 1.00 0.00 TIP3 H +ATOM 31881 OH2 TIP3 2539 -8.579 19.754 31.071 1.00 0.00 TIP3 O +ATOM 31882 H1 TIP3 2539 -9.237 19.790 31.799 1.00 0.00 TIP3 H +ATOM 31883 H2 TIP3 2539 -9.118 19.493 30.310 1.00 0.00 TIP3 H +ATOM 31884 OH2 TIP3 2540 -15.649 22.634 21.346 1.00 0.00 TIP3 O +ATOM 31885 H1 TIP3 2540 -16.503 22.960 21.008 1.00 0.00 TIP3 H +ATOM 31886 H2 TIP3 2540 -15.143 23.455 21.452 1.00 0.00 TIP3 H +ATOM 31887 OH2 TIP3 2541 -5.287 35.427 37.570 1.00 0.00 TIP3 O +ATOM 31888 H1 TIP3 2541 -4.890 35.804 36.776 1.00 0.00 TIP3 H +ATOM 31889 H2 TIP3 2541 -4.551 35.681 38.172 1.00 0.00 TIP3 H +ATOM 31890 OH2 TIP3 2542 -17.701 27.884 36.961 1.00 0.00 TIP3 O +ATOM 31891 H1 TIP3 2542 -16.968 28.099 37.566 1.00 0.00 TIP3 H +ATOM 31892 H2 TIP3 2542 -18.453 27.883 37.594 1.00 0.00 TIP3 H +ATOM 31893 OH2 TIP3 2543 -11.689 23.279 29.742 1.00 0.00 TIP3 O +ATOM 31894 H1 TIP3 2543 -11.135 22.721 29.181 1.00 0.00 TIP3 H +ATOM 31895 H2 TIP3 2543 -11.856 22.707 30.501 1.00 0.00 TIP3 H +ATOM 31896 OH2 TIP3 2544 -16.668 19.398 26.237 1.00 0.00 TIP3 O +ATOM 31897 H1 TIP3 2544 -17.033 18.494 26.245 1.00 0.00 TIP3 H +ATOM 31898 H2 TIP3 2544 -15.926 19.330 25.620 1.00 0.00 TIP3 H +ATOM 31899 OH2 TIP3 2545 -13.057 21.567 32.201 1.00 0.00 TIP3 O +ATOM 31900 H1 TIP3 2545 -13.867 22.119 32.243 1.00 0.00 TIP3 H +ATOM 31901 H2 TIP3 2545 -12.487 21.967 32.882 1.00 0.00 TIP3 H +ATOM 31902 OH2 TIP3 2546 -12.443 27.782 23.893 1.00 0.00 TIP3 O +ATOM 31903 H1 TIP3 2546 -13.230 27.344 23.476 1.00 0.00 TIP3 H +ATOM 31904 H2 TIP3 2546 -12.742 27.918 24.807 1.00 0.00 TIP3 H +ATOM 31905 OH2 TIP3 2547 -5.236 27.050 32.661 1.00 0.00 TIP3 O +ATOM 31906 H1 TIP3 2547 -4.709 27.543 32.000 1.00 0.00 TIP3 H +ATOM 31907 H2 TIP3 2547 -6.108 27.038 32.217 1.00 0.00 TIP3 H +ATOM 31908 OH2 TIP3 2548 -11.075 28.130 35.056 1.00 0.00 TIP3 O +ATOM 31909 H1 TIP3 2548 -11.297 27.675 35.877 1.00 0.00 TIP3 H +ATOM 31910 H2 TIP3 2548 -11.201 29.053 35.294 1.00 0.00 TIP3 H +ATOM 31911 OH2 TIP3 2549 -17.204 27.269 29.748 1.00 0.00 TIP3 O +ATOM 31912 H1 TIP3 2549 -16.738 27.073 28.905 1.00 0.00 TIP3 H +ATOM 31913 H2 TIP3 2549 -17.339 26.368 30.103 1.00 0.00 TIP3 H +ATOM 31914 OH2 TIP3 2550 -10.316 29.244 23.130 1.00 0.00 TIP3 O +ATOM 31915 H1 TIP3 2550 -10.763 30.113 23.184 1.00 0.00 TIP3 H +ATOM 31916 H2 TIP3 2550 -11.083 28.640 23.054 1.00 0.00 TIP3 H +ATOM 31917 OH2 TIP3 2551 -20.375 25.599 34.912 1.00 0.00 TIP3 O +ATOM 31918 H1 TIP3 2551 -20.232 25.147 35.766 1.00 0.00 TIP3 H +ATOM 31919 H2 TIP3 2551 -20.999 25.010 34.452 1.00 0.00 TIP3 H +ATOM 31920 OH2 TIP3 2552 -13.344 25.164 37.080 1.00 0.00 TIP3 O +ATOM 31921 H1 TIP3 2552 -13.690 24.813 36.245 1.00 0.00 TIP3 H +ATOM 31922 H2 TIP3 2552 -12.431 24.811 37.068 1.00 0.00 TIP3 H +ATOM 31923 OH2 TIP3 2553 -8.638 30.556 35.083 1.00 0.00 TIP3 O +ATOM 31924 H1 TIP3 2553 -9.576 30.658 34.854 1.00 0.00 TIP3 H +ATOM 31925 H2 TIP3 2553 -8.695 30.799 36.030 1.00 0.00 TIP3 H +ATOM 31926 OH2 TIP3 2554 -2.996 28.519 36.203 1.00 0.00 TIP3 O +ATOM 31927 H1 TIP3 2554 -3.894 28.778 35.883 1.00 0.00 TIP3 H +ATOM 31928 H2 TIP3 2554 -2.477 28.490 35.370 1.00 0.00 TIP3 H +ATOM 31929 OH2 TIP3 2555 -4.740 31.521 23.843 1.00 0.00 TIP3 O +ATOM 31930 H1 TIP3 2555 -5.113 30.688 24.176 1.00 0.00 TIP3 H +ATOM 31931 H2 TIP3 2555 -4.452 31.303 22.922 1.00 0.00 TIP3 H +ATOM 31932 OH2 TIP3 2556 -7.494 26.341 30.949 1.00 0.00 TIP3 O +ATOM 31933 H1 TIP3 2556 -8.434 26.144 30.802 1.00 0.00 TIP3 H +ATOM 31934 H2 TIP3 2556 -7.070 25.596 30.473 1.00 0.00 TIP3 H +ATOM 31935 OH2 TIP3 2557 -14.985 30.672 27.087 1.00 0.00 TIP3 O +ATOM 31936 H1 TIP3 2557 -14.495 31.478 26.842 1.00 0.00 TIP3 H +ATOM 31937 H2 TIP3 2557 -15.843 30.882 26.689 1.00 0.00 TIP3 H +ATOM 31938 OH2 TIP3 2558 -13.538 28.334 26.636 1.00 0.00 TIP3 O +ATOM 31939 H1 TIP3 2558 -13.940 29.222 26.628 1.00 0.00 TIP3 H +ATOM 31940 H2 TIP3 2558 -14.269 27.775 26.962 1.00 0.00 TIP3 H +ATOM 31941 OH2 TIP3 2559 -13.120 32.489 32.987 1.00 0.00 TIP3 O +ATOM 31942 H1 TIP3 2559 -12.658 33.290 32.687 1.00 0.00 TIP3 H +ATOM 31943 H2 TIP3 2559 -12.466 32.158 33.631 1.00 0.00 TIP3 H +ATOM 31944 OH2 TIP3 2560 -14.846 33.300 26.081 1.00 0.00 TIP3 O +ATOM 31945 H1 TIP3 2560 -15.804 33.402 26.281 1.00 0.00 TIP3 H +ATOM 31946 H2 TIP3 2560 -14.502 34.166 26.381 1.00 0.00 TIP3 H +ATOM 31947 OH2 TIP3 2561 -9.650 28.465 32.555 1.00 0.00 TIP3 O +ATOM 31948 H1 TIP3 2561 -9.911 28.311 33.488 1.00 0.00 TIP3 H +ATOM 31949 H2 TIP3 2561 -8.981 27.779 32.402 1.00 0.00 TIP3 H +ATOM 31950 OH2 TIP3 2562 -7.248 29.624 21.785 1.00 0.00 TIP3 O +ATOM 31951 H1 TIP3 2562 -7.024 29.039 22.533 1.00 0.00 TIP3 H +ATOM 31952 H2 TIP3 2562 -8.198 29.405 21.698 1.00 0.00 TIP3 H +ATOM 31953 OH2 TIP3 2563 -6.811 33.035 35.007 1.00 0.00 TIP3 O +ATOM 31954 H1 TIP3 2563 -7.518 32.463 34.635 1.00 0.00 TIP3 H +ATOM 31955 H2 TIP3 2563 -6.625 33.569 34.212 1.00 0.00 TIP3 H +ATOM 31956 OH2 TIP3 2564 -2.793 33.965 22.062 1.00 0.00 TIP3 O +ATOM 31957 H1 TIP3 2564 -2.163 34.523 21.573 1.00 0.00 TIP3 H +ATOM 31958 H2 TIP3 2564 -3.553 34.578 22.123 1.00 0.00 TIP3 H +ATOM 31959 OH2 TIP3 2565 -18.725 20.353 34.384 1.00 0.00 TIP3 O +ATOM 31960 H1 TIP3 2565 -19.616 20.751 34.424 1.00 0.00 TIP3 H +ATOM 31961 H2 TIP3 2565 -18.780 19.549 34.913 1.00 0.00 TIP3 H +ATOM 31962 OH2 TIP3 2566 -6.459 28.221 23.951 1.00 0.00 TIP3 O +ATOM 31963 H1 TIP3 2566 -6.746 27.448 24.476 1.00 0.00 TIP3 H +ATOM 31964 H2 TIP3 2566 -5.500 28.204 24.101 1.00 0.00 TIP3 H +ATOM 31965 OH2 TIP3 2567 -18.990 32.079 32.867 1.00 0.00 TIP3 O +ATOM 31966 H1 TIP3 2567 -18.802 31.141 32.960 1.00 0.00 TIP3 H +ATOM 31967 H2 TIP3 2567 -18.866 32.414 33.759 1.00 0.00 TIP3 H +ATOM 31968 OH2 TIP3 2568 -14.562 30.205 22.705 1.00 0.00 TIP3 O +ATOM 31969 H1 TIP3 2568 -14.023 29.630 23.272 1.00 0.00 TIP3 H +ATOM 31970 H2 TIP3 2568 -14.246 31.099 22.947 1.00 0.00 TIP3 H +ATOM 31971 OH2 TIP3 2569 -17.887 27.510 22.887 1.00 0.00 TIP3 O +ATOM 31972 H1 TIP3 2569 -18.494 27.756 23.617 1.00 0.00 TIP3 H +ATOM 31973 H2 TIP3 2569 -17.231 28.208 22.895 1.00 0.00 TIP3 H +ATOM 31974 OH2 TIP3 2570 -9.967 20.110 33.451 1.00 0.00 TIP3 O +ATOM 31975 H1 TIP3 2570 -9.254 20.193 34.093 1.00 0.00 TIP3 H +ATOM 31976 H2 TIP3 2570 -10.346 19.237 33.677 1.00 0.00 TIP3 H +ATOM 31977 OH2 TIP3 2571 -11.512 31.882 23.405 1.00 0.00 TIP3 O +ATOM 31978 H1 TIP3 2571 -12.375 32.334 23.421 1.00 0.00 TIP3 H +ATOM 31979 H2 TIP3 2571 -11.043 32.329 22.699 1.00 0.00 TIP3 H +ATOM 31980 OH2 TIP3 2572 -11.441 22.476 34.536 1.00 0.00 TIP3 O +ATOM 31981 H1 TIP3 2572 -11.383 22.997 35.361 1.00 0.00 TIP3 H +ATOM 31982 H2 TIP3 2572 -10.788 21.771 34.631 1.00 0.00 TIP3 H +ATOM 31983 OH2 TIP3 2573 -14.207 32.852 23.300 1.00 0.00 TIP3 O +ATOM 31984 H1 TIP3 2573 -14.040 33.700 22.828 1.00 0.00 TIP3 H +ATOM 31985 H2 TIP3 2573 -14.417 33.177 24.209 1.00 0.00 TIP3 H +ATOM 31986 OH2 TIP3 2574 -15.597 19.598 22.955 1.00 0.00 TIP3 O +ATOM 31987 H1 TIP3 2574 -15.580 20.513 23.277 1.00 0.00 TIP3 H +ATOM 31988 H2 TIP3 2574 -14.656 19.409 23.079 1.00 0.00 TIP3 H +ATOM 31989 OH2 TIP3 2575 -5.297 20.328 35.415 1.00 0.00 TIP3 O +ATOM 31990 H1 TIP3 2575 -6.216 20.662 35.267 1.00 0.00 TIP3 H +ATOM 31991 H2 TIP3 2575 -4.984 20.297 34.495 1.00 0.00 TIP3 H +ATOM 31992 OH2 TIP3 2576 -6.698 24.122 29.407 1.00 0.00 TIP3 O +ATOM 31993 H1 TIP3 2576 -7.497 23.645 29.103 1.00 0.00 TIP3 H +ATOM 31994 H2 TIP3 2576 -6.160 23.428 29.852 1.00 0.00 TIP3 H +ATOM 31995 OH2 TIP3 2577 -17.302 30.135 21.923 1.00 0.00 TIP3 O +ATOM 31996 H1 TIP3 2577 -16.612 30.671 22.358 1.00 0.00 TIP3 H +ATOM 31997 H2 TIP3 2577 -16.712 29.591 21.396 1.00 0.00 TIP3 H +ATOM 31998 OH2 TIP3 2578 -5.596 33.377 31.033 1.00 0.00 TIP3 O +ATOM 31999 H1 TIP3 2578 -5.686 34.042 30.316 1.00 0.00 TIP3 H +ATOM 32000 H2 TIP3 2578 -4.627 33.422 31.186 1.00 0.00 TIP3 H +ATOM 32001 OH2 TIP3 2579 -18.143 17.487 29.901 1.00 0.00 TIP3 O +ATOM 32002 H1 TIP3 2579 -18.287 17.504 28.929 1.00 0.00 TIP3 H +ATOM 32003 H2 TIP3 2579 -18.525 16.619 30.133 1.00 0.00 TIP3 H +ATOM 32004 OH2 TIP3 2580 -19.207 31.357 25.909 1.00 0.00 TIP3 O +ATOM 32005 H1 TIP3 2580 -20.018 31.863 26.030 1.00 0.00 TIP3 H +ATOM 32006 H2 TIP3 2580 -18.735 31.918 25.284 1.00 0.00 TIP3 H +ATOM 32007 OH2 TIP3 2581 -19.993 34.067 37.265 1.00 0.00 TIP3 O +ATOM 32008 H1 TIP3 2581 -19.356 33.878 37.979 1.00 0.00 TIP3 H +ATOM 32009 H2 TIP3 2581 -20.354 33.184 37.078 1.00 0.00 TIP3 H +ATOM 32010 OH2 TIP3 2582 -15.286 32.980 38.882 1.00 0.00 TIP3 O +ATOM 32011 H1 TIP3 2582 -14.507 32.496 39.210 1.00 0.00 TIP3 H +ATOM 32012 H2 TIP3 2582 -15.277 32.696 37.945 1.00 0.00 TIP3 H +ATOM 32013 OH2 TIP3 2583 -8.791 31.395 37.644 1.00 0.00 TIP3 O +ATOM 32014 H1 TIP3 2583 -9.113 30.515 37.925 1.00 0.00 TIP3 H +ATOM 32015 H2 TIP3 2583 -8.008 31.489 38.225 1.00 0.00 TIP3 H +ATOM 32016 OH2 TIP3 2584 -6.483 32.320 20.672 1.00 0.00 TIP3 O +ATOM 32017 H1 TIP3 2584 -6.319 31.384 20.898 1.00 0.00 TIP3 H +ATOM 32018 H2 TIP3 2584 -5.894 32.491 19.922 1.00 0.00 TIP3 H +ATOM 32019 OH2 TIP3 2585 -20.083 27.828 38.299 1.00 0.00 TIP3 O +ATOM 32020 H1 TIP3 2585 -19.914 26.912 38.013 1.00 0.00 TIP3 H +ATOM 32021 H2 TIP3 2585 -20.801 28.086 37.697 1.00 0.00 TIP3 H +ATOM 32022 OH2 TIP3 2586 -13.337 27.848 37.661 1.00 0.00 TIP3 O +ATOM 32023 H1 TIP3 2586 -13.666 28.191 36.811 1.00 0.00 TIP3 H +ATOM 32024 H2 TIP3 2586 -13.292 26.867 37.542 1.00 0.00 TIP3 H +ATOM 32025 OH2 TIP3 2587 -7.647 27.691 35.065 1.00 0.00 TIP3 O +ATOM 32026 H1 TIP3 2587 -6.834 28.238 35.042 1.00 0.00 TIP3 H +ATOM 32027 H2 TIP3 2587 -8.314 28.391 35.097 1.00 0.00 TIP3 H +ATOM 32028 OH2 TIP3 2588 -19.089 25.082 37.681 1.00 0.00 TIP3 O +ATOM 32029 H1 TIP3 2588 -18.672 24.216 37.612 1.00 0.00 TIP3 H +ATOM 32030 H2 TIP3 2588 -19.326 25.097 38.624 1.00 0.00 TIP3 H +ATOM 32031 OH2 TIP3 2589 -14.296 26.456 22.626 1.00 0.00 TIP3 O +ATOM 32032 H1 TIP3 2589 -14.856 25.933 23.239 1.00 0.00 TIP3 H +ATOM 32033 H2 TIP3 2589 -14.066 25.694 22.044 1.00 0.00 TIP3 H +ATOM 32034 OH2 TIP3 2590 -15.238 23.973 35.015 1.00 0.00 TIP3 O +ATOM 32035 H1 TIP3 2590 -15.814 24.706 35.274 1.00 0.00 TIP3 H +ATOM 32036 H2 TIP3 2590 -14.794 24.346 34.234 1.00 0.00 TIP3 H +ATOM 32037 OH2 TIP3 2591 -13.413 24.612 20.864 1.00 0.00 TIP3 O +ATOM 32038 H1 TIP3 2591 -13.521 24.128 20.037 1.00 0.00 TIP3 H +ATOM 32039 H2 TIP3 2591 -12.456 24.512 21.036 1.00 0.00 TIP3 H +ATOM 32040 OH2 TIP3 2592 -10.098 26.601 38.375 1.00 0.00 TIP3 O +ATOM 32041 H1 TIP3 2592 -9.135 26.594 38.307 1.00 0.00 TIP3 H +ATOM 32042 H2 TIP3 2592 -10.298 25.829 38.934 1.00 0.00 TIP3 H +ATOM 32043 OH2 TIP3 2593 -14.787 21.385 36.034 1.00 0.00 TIP3 O +ATOM 32044 H1 TIP3 2593 -14.690 20.686 35.359 1.00 0.00 TIP3 H +ATOM 32045 H2 TIP3 2593 -14.873 22.206 35.510 1.00 0.00 TIP3 H +ATOM 32046 OH2 TIP3 2594 -14.406 19.755 33.631 1.00 0.00 TIP3 O +ATOM 32047 H1 TIP3 2594 -13.909 20.220 32.914 1.00 0.00 TIP3 H +ATOM 32048 H2 TIP3 2594 -15.309 19.697 33.247 1.00 0.00 TIP3 H +ATOM 32049 OH2 TIP3 2595 -12.905 25.297 33.857 1.00 0.00 TIP3 O +ATOM 32050 H1 TIP3 2595 -12.114 25.101 33.338 1.00 0.00 TIP3 H +ATOM 32051 H2 TIP3 2595 -13.233 26.124 33.490 1.00 0.00 TIP3 H +ATOM 32052 OH2 TIP3 2596 -8.495 22.998 38.799 1.00 0.00 TIP3 O +ATOM 32053 H1 TIP3 2596 -8.238 22.069 38.722 1.00 0.00 TIP3 H +ATOM 32054 H2 TIP3 2596 -7.642 23.467 38.865 1.00 0.00 TIP3 H +ATOM 32055 OH2 TIP3 2597 -7.127 25.825 37.025 1.00 0.00 TIP3 O +ATOM 32056 H1 TIP3 2597 -7.399 26.524 36.394 1.00 0.00 TIP3 H +ATOM 32057 H2 TIP3 2597 -6.170 25.803 36.837 1.00 0.00 TIP3 H +ATOM 32058 OH2 TIP3 2598 -16.339 22.640 37.992 1.00 0.00 TIP3 O +ATOM 32059 H1 TIP3 2598 -17.116 22.067 37.839 1.00 0.00 TIP3 H +ATOM 32060 H2 TIP3 2598 -15.700 22.280 37.352 1.00 0.00 TIP3 H +ATOM 32061 OH2 TIP3 2599 -13.631 17.214 33.993 1.00 0.00 TIP3 O +ATOM 32062 H1 TIP3 2599 -13.844 18.175 33.914 1.00 0.00 TIP3 H +ATOM 32063 H2 TIP3 2599 -14.357 16.823 33.469 1.00 0.00 TIP3 H +ATOM 32064 OH2 TIP3 2600 -12.366 21.528 37.670 1.00 0.00 TIP3 O +ATOM 32065 H1 TIP3 2600 -12.695 21.287 38.556 1.00 0.00 TIP3 H +ATOM 32066 H2 TIP3 2600 -13.129 21.319 37.105 1.00 0.00 TIP3 H +ATOM 32067 OH2 TIP3 2601 -9.627 20.698 36.795 1.00 0.00 TIP3 O +ATOM 32068 H1 TIP3 2601 -10.594 20.749 36.873 1.00 0.00 TIP3 H +ATOM 32069 H2 TIP3 2601 -9.386 20.043 37.482 1.00 0.00 TIP3 H +ATOM 32070 OH2 TIP3 2602 -8.072 19.293 38.617 1.00 0.00 TIP3 O +ATOM 32071 H1 TIP3 2602 -8.082 18.313 38.665 1.00 0.00 TIP3 H +ATOM 32072 H2 TIP3 2602 -8.276 19.588 39.525 1.00 0.00 TIP3 H +ATOM 32073 OH2 TIP3 2603 -18.296 20.572 37.737 1.00 0.00 TIP3 O +ATOM 32074 H1 TIP3 2603 -17.952 19.832 37.214 1.00 0.00 TIP3 H +ATOM 32075 H2 TIP3 2603 -18.362 20.195 38.642 1.00 0.00 TIP3 H +ATOM 32076 OH2 TIP3 2604 -13.420 16.634 36.691 1.00 0.00 TIP3 O +ATOM 32077 H1 TIP3 2604 -12.774 15.902 36.715 1.00 0.00 TIP3 H +ATOM 32078 H2 TIP3 2604 -13.560 16.703 35.721 1.00 0.00 TIP3 H +ATOM 32079 OH2 TIP3 2605 -13.062 18.197 38.869 1.00 0.00 TIP3 O +ATOM 32080 H1 TIP3 2605 -13.242 17.686 38.042 1.00 0.00 TIP3 H +ATOM 32081 H2 TIP3 2605 -13.639 18.981 38.760 1.00 0.00 TIP3 H +ATOM 32082 OH2 TIP3 2606 -13.584 35.123 21.969 1.00 0.00 TIP3 O +ATOM 32083 H1 TIP3 2606 -12.625 35.225 22.105 1.00 0.00 TIP3 H +ATOM 32084 H2 TIP3 2606 -13.805 35.816 21.340 1.00 0.00 TIP3 H +ATOM 32085 OH2 TIP3 2607 -19.998 29.750 21.443 1.00 0.00 TIP3 O +ATOM 32086 H1 TIP3 2607 -19.052 29.803 21.736 1.00 0.00 TIP3 H +ATOM 32087 H2 TIP3 2607 -19.977 29.015 20.830 1.00 0.00 TIP3 H +ATOM 32088 OH2 TIP3 2608 -20.946 34.683 25.990 1.00 0.00 TIP3 O +ATOM 32089 H1 TIP3 2608 -21.914 34.627 25.858 1.00 0.00 TIP3 H +ATOM 32090 H2 TIP3 2608 -20.927 34.694 26.972 1.00 0.00 TIP3 H +ATOM 32091 OH2 TIP3 2609 -20.045 32.881 28.404 1.00 0.00 TIP3 O +ATOM 32092 H1 TIP3 2609 -20.828 32.335 28.530 1.00 0.00 TIP3 H +ATOM 32093 H2 TIP3 2609 -20.245 33.626 29.016 1.00 0.00 TIP3 H +ATOM 32094 OH2 TIP3 2610 -2.908 34.134 31.206 1.00 0.00 TIP3 O +ATOM 32095 H1 TIP3 2610 -2.827 34.163 32.169 1.00 0.00 TIP3 H +ATOM 32096 H2 TIP3 2610 -2.141 34.646 30.952 1.00 0.00 TIP3 H +ATOM 32097 OH2 TIP3 2611 -3.386 33.597 34.239 1.00 0.00 TIP3 O +ATOM 32098 H1 TIP3 2611 -3.762 32.813 33.783 1.00 0.00 TIP3 H +ATOM 32099 H2 TIP3 2611 -2.845 33.136 34.909 1.00 0.00 TIP3 H +ATOM 32100 OH2 TIP3 2612 -4.816 29.345 38.643 1.00 0.00 TIP3 O +ATOM 32101 H1 TIP3 2612 -5.654 29.268 39.145 1.00 0.00 TIP3 H +ATOM 32102 H2 TIP3 2612 -4.459 30.088 39.177 1.00 0.00 TIP3 H +ATOM 32103 OH2 TIP3 2613 -3.556 27.676 24.207 1.00 0.00 TIP3 O +ATOM 32104 H1 TIP3 2613 -2.659 27.973 24.441 1.00 0.00 TIP3 H +ATOM 32105 H2 TIP3 2613 -3.612 26.967 24.890 1.00 0.00 TIP3 H +ATOM 32106 OH2 TIP3 2614 -3.251 25.868 26.189 1.00 0.00 TIP3 O +ATOM 32107 H1 TIP3 2614 -3.890 25.254 26.599 1.00 0.00 TIP3 H +ATOM 32108 H2 TIP3 2614 -2.523 25.875 26.847 1.00 0.00 TIP3 H +ATOM 32109 OH2 TIP3 2615 -3.442 28.431 31.182 1.00 0.00 TIP3 O +ATOM 32110 H1 TIP3 2615 -2.661 28.018 30.770 1.00 0.00 TIP3 H +ATOM 32111 H2 TIP3 2615 -3.281 29.378 31.001 1.00 0.00 TIP3 H +ATOM 32112 OH2 TIP3 2616 -4.872 31.345 33.424 1.00 0.00 TIP3 O +ATOM 32113 H1 TIP3 2616 -5.571 31.637 34.022 1.00 0.00 TIP3 H +ATOM 32114 H2 TIP3 2616 -5.388 30.937 32.696 1.00 0.00 TIP3 H +ATOM 32115 OH2 TIP3 2617 -5.471 24.240 26.756 1.00 0.00 TIP3 O +ATOM 32116 H1 TIP3 2617 -5.451 23.277 26.765 1.00 0.00 TIP3 H +ATOM 32117 H2 TIP3 2617 -5.669 24.423 27.695 1.00 0.00 TIP3 H +ATOM 32118 OH2 TIP3 2618 -20.345 26.371 30.826 1.00 0.00 TIP3 O +ATOM 32119 H1 TIP3 2618 -20.221 26.212 29.862 1.00 0.00 TIP3 H +ATOM 32120 H2 TIP3 2618 -19.479 26.076 31.166 1.00 0.00 TIP3 H +ATOM 32121 OH2 TIP3 2619 -4.484 26.200 36.491 1.00 0.00 TIP3 O +ATOM 32122 H1 TIP3 2619 -3.885 25.427 36.579 1.00 0.00 TIP3 H +ATOM 32123 H2 TIP3 2619 -3.860 26.953 36.446 1.00 0.00 TIP3 H +ATOM 32124 OH2 TIP3 2620 -2.999 24.034 37.102 1.00 0.00 TIP3 O +ATOM 32125 H1 TIP3 2620 -3.894 23.657 36.959 1.00 0.00 TIP3 H +ATOM 32126 H2 TIP3 2620 -2.443 23.239 37.038 1.00 0.00 TIP3 H +ATOM 32127 OH2 TIP3 2621 -5.064 22.346 30.673 1.00 0.00 TIP3 O +ATOM 32128 H1 TIP3 2621 -4.103 22.576 30.653 1.00 0.00 TIP3 H +ATOM 32129 H2 TIP3 2621 -5.235 22.466 31.617 1.00 0.00 TIP3 H +ATOM 32130 OH2 TIP3 2622 -4.976 23.068 33.435 1.00 0.00 TIP3 O +ATOM 32131 H1 TIP3 2622 -5.873 23.340 33.730 1.00 0.00 TIP3 H +ATOM 32132 H2 TIP3 2622 -4.548 23.928 33.217 1.00 0.00 TIP3 H +ATOM 32133 OH2 TIP3 2623 -20.718 21.565 36.929 1.00 0.00 TIP3 O +ATOM 32134 H1 TIP3 2623 -19.794 21.387 37.214 1.00 0.00 TIP3 H +ATOM 32135 H2 TIP3 2623 -21.223 20.794 37.258 1.00 0.00 TIP3 H +ATOM 32136 OH2 TIP3 2624 -2.707 17.139 38.757 1.00 0.00 TIP3 O +ATOM 32137 H1 TIP3 2624 -2.362 16.467 38.143 1.00 0.00 TIP3 H +ATOM 32138 H2 TIP3 2624 -2.671 17.940 38.193 1.00 0.00 TIP3 H +ATOM 32139 OH2 TIP3 2625 -19.521 19.893 29.829 1.00 0.00 TIP3 O +ATOM 32140 H1 TIP3 2625 -19.062 19.058 30.066 1.00 0.00 TIP3 H +ATOM 32141 H2 TIP3 2625 -18.942 20.576 30.190 1.00 0.00 TIP3 H +ATOM 32142 OH2 TIP3 2626 -21.251 22.934 30.837 1.00 0.00 TIP3 O +ATOM 32143 H1 TIP3 2626 -20.687 22.637 30.098 1.00 0.00 TIP3 H +ATOM 32144 H2 TIP3 2626 -20.752 23.718 31.107 1.00 0.00 TIP3 H +ATOM 32145 OH2 TIP3 2627 -3.158 19.214 37.092 1.00 0.00 TIP3 O +ATOM 32146 H1 TIP3 2627 -4.083 19.535 37.079 1.00 0.00 TIP3 H +ATOM 32147 H2 TIP3 2627 -3.229 18.622 36.325 1.00 0.00 TIP3 H +ATOM 32148 OH2 TIP3 2628 -20.923 19.248 24.946 1.00 0.00 TIP3 O +ATOM 32149 H1 TIP3 2628 -21.869 19.333 24.771 1.00 0.00 TIP3 H +ATOM 32150 H2 TIP3 2628 -20.517 19.657 24.161 1.00 0.00 TIP3 H +ATOM 32151 OH2 TIP3 2629 -6.093 34.156 26.845 1.00 0.00 TIP3 O +ATOM 32152 H1 TIP3 2629 -5.296 33.724 26.524 1.00 0.00 TIP3 H +ATOM 32153 H2 TIP3 2629 -5.768 34.659 27.632 1.00 0.00 TIP3 H +ATOM 32154 OH2 TIP3 2630 -20.926 17.825 33.257 1.00 0.00 TIP3 O +ATOM 32155 H1 TIP3 2630 -21.722 17.561 33.769 1.00 0.00 TIP3 H +ATOM 32156 H2 TIP3 2630 -21.364 18.465 32.656 1.00 0.00 TIP3 H +ATOM 32157 OH2 TIP3 2631 -18.681 30.985 37.358 1.00 0.00 TIP3 O +ATOM 32158 H1 TIP3 2631 -19.517 31.227 36.923 1.00 0.00 TIP3 H +ATOM 32159 H2 TIP3 2631 -18.963 30.860 38.266 1.00 0.00 TIP3 H +ATOM 32160 OH2 TIP3 2632 -15.831 31.975 33.531 1.00 0.00 TIP3 O +ATOM 32161 H1 TIP3 2632 -16.107 32.911 33.423 1.00 0.00 TIP3 H +ATOM 32162 H2 TIP3 2632 -14.870 32.128 33.396 1.00 0.00 TIP3 H +ATOM 32163 OH2 TIP3 2633 -11.473 33.448 36.552 1.00 0.00 TIP3 O +ATOM 32164 H1 TIP3 2633 -11.364 33.069 37.459 1.00 0.00 TIP3 H +ATOM 32165 H2 TIP3 2633 -10.582 33.764 36.330 1.00 0.00 TIP3 H +ATOM 32166 OH2 TIP3 2634 -9.100 34.880 35.830 1.00 0.00 TIP3 O +ATOM 32167 H1 TIP3 2634 -8.585 34.076 35.674 1.00 0.00 TIP3 H +ATOM 32168 H2 TIP3 2634 -8.908 35.106 36.767 1.00 0.00 TIP3 H +ATOM 32169 OH2 TIP3 2635 -4.159 17.328 35.008 1.00 0.00 TIP3 O +ATOM 32170 H1 TIP3 2635 -4.983 17.629 34.588 1.00 0.00 TIP3 H +ATOM 32171 H2 TIP3 2635 -4.010 16.474 34.530 1.00 0.00 TIP3 H +ATOM 32172 OH2 TIP3 2636 -18.383 35.224 33.668 1.00 0.00 TIP3 O +ATOM 32173 H1 TIP3 2636 -19.103 35.730 33.248 1.00 0.00 TIP3 H +ATOM 32174 H2 TIP3 2636 -18.681 35.126 34.581 1.00 0.00 TIP3 H +ATOM 32175 OH2 TIP3 2637 -15.932 34.727 32.694 1.00 0.00 TIP3 O +ATOM 32176 H1 TIP3 2637 -16.791 34.981 33.109 1.00 0.00 TIP3 H +ATOM 32177 H2 TIP3 2637 -15.950 35.329 31.931 1.00 0.00 TIP3 H +ATOM 32178 OH2 TIP3 2638 -11.202 34.747 31.894 1.00 0.00 TIP3 O +ATOM 32179 H1 TIP3 2638 -11.596 35.336 31.225 1.00 0.00 TIP3 H +ATOM 32180 H2 TIP3 2638 -11.078 35.367 32.639 1.00 0.00 TIP3 H +ATOM 32181 OH2 TIP3 2639 -8.953 33.545 33.041 1.00 0.00 TIP3 O +ATOM 32182 H1 TIP3 2639 -9.759 33.788 32.548 1.00 0.00 TIP3 H +ATOM 32183 H2 TIP3 2639 -8.435 34.335 32.829 1.00 0.00 TIP3 H +ATOM 32184 OH2 TIP3 2640 -6.373 35.123 32.992 1.00 0.00 TIP3 O +ATOM 32185 H1 TIP3 2640 -6.395 36.059 32.685 1.00 0.00 TIP3 H +ATOM 32186 H2 TIP3 2640 -6.150 34.671 32.145 1.00 0.00 TIP3 H +ATOM 32187 OH2 TIP3 2641 -18.860 33.961 30.672 1.00 0.00 TIP3 O +ATOM 32188 H1 TIP3 2641 -19.044 33.418 31.458 1.00 0.00 TIP3 H +ATOM 32189 H2 TIP3 2641 -18.135 33.521 30.194 1.00 0.00 TIP3 H +ATOM 32190 OH2 TIP3 2642 -16.797 32.639 29.241 1.00 0.00 TIP3 O +ATOM 32191 H1 TIP3 2642 -17.048 31.737 29.482 1.00 0.00 TIP3 H +ATOM 32192 H2 TIP3 2642 -15.943 32.783 29.696 1.00 0.00 TIP3 H +ATOM 32193 OH2 TIP3 2643 -14.247 33.095 30.145 1.00 0.00 TIP3 O +ATOM 32194 H1 TIP3 2643 -14.047 32.183 29.881 1.00 0.00 TIP3 H +ATOM 32195 H2 TIP3 2643 -14.146 33.084 31.109 1.00 0.00 TIP3 H +ATOM 32196 OH2 TIP3 2644 -10.812 18.802 29.275 1.00 0.00 TIP3 O +ATOM 32197 H1 TIP3 2644 -11.470 18.142 29.494 1.00 0.00 TIP3 H +ATOM 32198 H2 TIP3 2644 -10.202 18.311 28.717 1.00 0.00 TIP3 H +ATOM 32199 OH2 TIP3 2645 -5.677 16.761 29.304 1.00 0.00 TIP3 O +ATOM 32200 H1 TIP3 2645 -5.064 17.348 28.831 1.00 0.00 TIP3 H +ATOM 32201 H2 TIP3 2645 -6.546 17.127 29.061 1.00 0.00 TIP3 H +ATOM 32202 OH2 TIP3 2646 -18.414 17.346 27.133 1.00 0.00 TIP3 O +ATOM 32203 H1 TIP3 2646 -19.215 17.201 26.590 1.00 0.00 TIP3 H +ATOM 32204 H2 TIP3 2646 -18.011 16.473 27.059 1.00 0.00 TIP3 H +ATOM 32205 OH2 TIP3 2647 -19.702 17.132 22.699 1.00 0.00 TIP3 O +ATOM 32206 H1 TIP3 2647 -19.140 17.817 22.277 1.00 0.00 TIP3 H +ATOM 32207 H2 TIP3 2647 -20.176 17.665 23.359 1.00 0.00 TIP3 H +ATOM 32208 OH2 TIP3 2648 -8.339 17.284 28.521 1.00 0.00 TIP3 O +ATOM 32209 H1 TIP3 2648 -8.247 17.415 27.562 1.00 0.00 TIP3 H +ATOM 32210 H2 TIP3 2648 -8.541 16.343 28.626 1.00 0.00 TIP3 H +ATOM 32211 OH2 TIP3 2649 -19.702 33.102 23.718 1.00 0.00 TIP3 O +ATOM 32212 H1 TIP3 2649 -20.454 33.086 23.128 1.00 0.00 TIP3 H +ATOM 32213 H2 TIP3 2649 -19.775 33.985 24.113 1.00 0.00 TIP3 H +ATOM 32214 OH2 TIP3 2650 -17.855 18.975 21.385 1.00 0.00 TIP3 O +ATOM 32215 H1 TIP3 2650 -17.252 18.480 20.833 1.00 0.00 TIP3 H +ATOM 32216 H2 TIP3 2650 -17.204 19.474 21.928 1.00 0.00 TIP3 H +ATOM 32217 OH2 TIP3 2651 -10.821 34.429 22.185 1.00 0.00 TIP3 O +ATOM 32218 H1 TIP3 2651 -9.865 34.601 22.068 1.00 0.00 TIP3 H +ATOM 32219 H2 TIP3 2651 -11.008 33.785 21.487 1.00 0.00 TIP3 H +ATOM 32220 OH2 TIP3 2652 -3.922 33.858 24.854 1.00 0.00 TIP3 O +ATOM 32221 H1 TIP3 2652 -4.099 33.036 24.336 1.00 0.00 TIP3 H +ATOM 32222 H2 TIP3 2652 -4.052 34.576 24.190 1.00 0.00 TIP3 H +ATOM 32223 OH2 TIP3 2653 -18.210 17.874 36.618 1.00 0.00 TIP3 O +ATOM 32224 H1 TIP3 2653 -18.537 17.076 37.059 1.00 0.00 TIP3 H +ATOM 32225 H2 TIP3 2653 -17.306 17.840 37.026 1.00 0.00 TIP3 H +ATOM 32226 OH2 TIP3 2654 -16.478 17.226 38.386 1.00 0.00 TIP3 O +ATOM 32227 H1 TIP3 2654 -15.602 16.919 38.077 1.00 0.00 TIP3 H +ATOM 32228 H2 TIP3 2654 -16.837 16.394 38.756 1.00 0.00 TIP3 H +ATOM 32229 OH2 TIP3 2655 -8.110 16.573 38.387 1.00 0.00 TIP3 O +ATOM 32230 H1 TIP3 2655 -8.048 16.095 39.238 1.00 0.00 TIP3 H +ATOM 32231 H2 TIP3 2655 -7.195 16.509 38.039 1.00 0.00 TIP3 H +ATOM 32232 OH2 TIP3 2656 -4.891 32.678 36.936 1.00 0.00 TIP3 O +ATOM 32233 H1 TIP3 2656 -5.734 32.452 36.495 1.00 0.00 TIP3 H +ATOM 32234 H2 TIP3 2656 -5.040 33.584 37.248 1.00 0.00 TIP3 H +ATOM 32235 OH2 TIP3 2657 9.537 26.530 26.957 1.00 0.00 TIP3 O +ATOM 32236 H1 TIP3 2657 9.508 27.509 26.918 1.00 0.00 TIP3 H +ATOM 32237 H2 TIP3 2657 8.803 26.299 26.366 1.00 0.00 TIP3 H +ATOM 32238 OH2 TIP3 2658 8.359 25.730 30.461 1.00 0.00 TIP3 O +ATOM 32239 H1 TIP3 2658 8.353 25.109 31.202 1.00 0.00 TIP3 H +ATOM 32240 H2 TIP3 2658 7.973 25.203 29.738 1.00 0.00 TIP3 H +ATOM 32241 OH2 TIP3 2659 0.716 25.448 32.022 1.00 0.00 TIP3 O +ATOM 32242 H1 TIP3 2659 0.807 24.743 32.689 1.00 0.00 TIP3 H +ATOM 32243 H2 TIP3 2659 1.499 25.985 32.235 1.00 0.00 TIP3 H +ATOM 32244 OH2 TIP3 2660 12.019 28.689 28.772 1.00 0.00 TIP3 O +ATOM 32245 H1 TIP3 2660 11.637 27.977 29.290 1.00 0.00 TIP3 H +ATOM 32246 H2 TIP3 2660 12.103 29.398 29.433 1.00 0.00 TIP3 H +ATOM 32247 OH2 TIP3 2661 1.644 29.905 30.489 1.00 0.00 TIP3 O +ATOM 32248 H1 TIP3 2661 1.353 29.014 30.202 1.00 0.00 TIP3 H +ATOM 32249 H2 TIP3 2661 2.601 29.732 30.537 1.00 0.00 TIP3 H +ATOM 32250 OH2 TIP3 2662 -2.174 23.158 26.217 1.00 0.00 TIP3 O +ATOM 32251 H1 TIP3 2662 -1.926 24.096 26.041 1.00 0.00 TIP3 H +ATOM 32252 H2 TIP3 2662 -2.250 22.800 25.341 1.00 0.00 TIP3 H +ATOM 32253 OH2 TIP3 2663 -1.017 25.703 28.284 1.00 0.00 TIP3 O +ATOM 32254 H1 TIP3 2663 -0.717 24.824 28.587 1.00 0.00 TIP3 H +ATOM 32255 H2 TIP3 2663 -0.456 25.790 27.474 1.00 0.00 TIP3 H +ATOM 32256 OH2 TIP3 2664 9.151 33.890 29.037 1.00 0.00 TIP3 O +ATOM 32257 H1 TIP3 2664 9.804 33.222 28.711 1.00 0.00 TIP3 H +ATOM 32258 H2 TIP3 2664 8.934 33.481 29.883 1.00 0.00 TIP3 H +ATOM 32259 OH2 TIP3 2665 6.731 28.141 30.983 1.00 0.00 TIP3 O +ATOM 32260 H1 TIP3 2665 7.059 27.503 30.326 1.00 0.00 TIP3 H +ATOM 32261 H2 TIP3 2665 7.560 28.313 31.469 1.00 0.00 TIP3 H +ATOM 32262 OH2 TIP3 2666 15.293 19.826 31.659 1.00 0.00 TIP3 O +ATOM 32263 H1 TIP3 2666 15.522 20.402 32.422 1.00 0.00 TIP3 H +ATOM 32264 H2 TIP3 2666 15.901 20.182 30.993 1.00 0.00 TIP3 H +ATOM 32265 OH2 TIP3 2667 10.007 22.640 31.273 1.00 0.00 TIP3 O +ATOM 32266 H1 TIP3 2667 10.077 21.671 31.309 1.00 0.00 TIP3 H +ATOM 32267 H2 TIP3 2667 9.781 22.741 30.329 1.00 0.00 TIP3 H +ATOM 32268 OH2 TIP3 2668 2.956 20.713 28.445 1.00 0.00 TIP3 O +ATOM 32269 H1 TIP3 2668 3.149 21.537 27.951 1.00 0.00 TIP3 H +ATOM 32270 H2 TIP3 2668 2.630 20.148 27.718 1.00 0.00 TIP3 H +ATOM 32271 OH2 TIP3 2669 10.799 20.796 26.973 1.00 0.00 TIP3 O +ATOM 32272 H1 TIP3 2669 11.513 20.454 27.546 1.00 0.00 TIP3 H +ATOM 32273 H2 TIP3 2669 11.271 21.309 26.296 1.00 0.00 TIP3 H +ATOM 32274 OH2 TIP3 2670 -0.332 23.175 29.237 1.00 0.00 TIP3 O +ATOM 32275 H1 TIP3 2670 0.297 22.578 29.672 1.00 0.00 TIP3 H +ATOM 32276 H2 TIP3 2670 -0.240 22.868 28.318 1.00 0.00 TIP3 H +ATOM 32277 OH2 TIP3 2671 4.799 24.652 28.573 1.00 0.00 TIP3 O +ATOM 32278 H1 TIP3 2671 5.480 24.054 28.933 1.00 0.00 TIP3 H +ATOM 32279 H2 TIP3 2671 4.303 24.036 27.993 1.00 0.00 TIP3 H +ATOM 32280 OH2 TIP3 2672 15.767 21.174 33.974 1.00 0.00 TIP3 O +ATOM 32281 H1 TIP3 2672 15.219 21.980 33.821 1.00 0.00 TIP3 H +ATOM 32282 H2 TIP3 2672 15.810 21.154 34.938 1.00 0.00 TIP3 H +ATOM 32283 OH2 TIP3 2673 1.910 19.600 32.556 1.00 0.00 TIP3 O +ATOM 32284 H1 TIP3 2673 1.713 20.157 31.765 1.00 0.00 TIP3 H +ATOM 32285 H2 TIP3 2673 1.204 19.902 33.162 1.00 0.00 TIP3 H +ATOM 32286 OH2 TIP3 2674 9.248 29.089 26.039 1.00 0.00 TIP3 O +ATOM 32287 H1 TIP3 2674 8.960 28.854 25.140 1.00 0.00 TIP3 H +ATOM 32288 H2 TIP3 2674 8.902 29.998 26.150 1.00 0.00 TIP3 H +ATOM 32289 OH2 TIP3 2675 4.466 27.286 32.719 1.00 0.00 TIP3 O +ATOM 32290 H1 TIP3 2675 3.765 27.920 32.980 1.00 0.00 TIP3 H +ATOM 32291 H2 TIP3 2675 5.180 27.873 32.427 1.00 0.00 TIP3 H +ATOM 32292 OH2 TIP3 2676 12.647 20.148 28.810 1.00 0.00 TIP3 O +ATOM 32293 H1 TIP3 2676 12.336 19.415 29.348 1.00 0.00 TIP3 H +ATOM 32294 H2 TIP3 2676 13.282 20.574 29.409 1.00 0.00 TIP3 H +ATOM 32295 OH2 TIP3 2677 1.535 21.471 30.566 1.00 0.00 TIP3 O +ATOM 32296 H1 TIP3 2677 2.171 22.165 30.864 1.00 0.00 TIP3 H +ATOM 32297 H2 TIP3 2677 2.041 21.062 29.819 1.00 0.00 TIP3 H +ATOM 32298 OH2 TIP3 2678 2.924 29.282 33.553 1.00 0.00 TIP3 O +ATOM 32299 H1 TIP3 2678 2.866 30.203 33.232 1.00 0.00 TIP3 H +ATOM 32300 H2 TIP3 2678 2.037 29.182 33.992 1.00 0.00 TIP3 H +ATOM 32301 OH2 TIP3 2679 -1.039 28.769 24.370 1.00 0.00 TIP3 O +ATOM 32302 H1 TIP3 2679 -1.419 29.055 23.535 1.00 0.00 TIP3 H +ATOM 32303 H2 TIP3 2679 -1.136 29.492 25.014 1.00 0.00 TIP3 H +ATOM 32304 OH2 TIP3 2680 12.592 30.557 31.085 1.00 0.00 TIP3 O +ATOM 32305 H1 TIP3 2680 11.622 30.678 31.233 1.00 0.00 TIP3 H +ATOM 32306 H2 TIP3 2680 12.830 31.484 30.900 1.00 0.00 TIP3 H +ATOM 32307 OH2 TIP3 2681 12.901 18.821 32.472 1.00 0.00 TIP3 O +ATOM 32308 H1 TIP3 2681 12.196 19.481 32.379 1.00 0.00 TIP3 H +ATOM 32309 H2 TIP3 2681 13.643 19.239 31.972 1.00 0.00 TIP3 H +ATOM 32310 OH2 TIP3 2682 5.850 16.809 29.845 1.00 0.00 TIP3 O +ATOM 32311 H1 TIP3 2682 5.542 15.896 29.865 1.00 0.00 TIP3 H +ATOM 32312 H2 TIP3 2682 5.114 17.310 30.266 1.00 0.00 TIP3 H +ATOM 32313 OH2 TIP3 2683 10.838 32.348 27.706 1.00 0.00 TIP3 O +ATOM 32314 H1 TIP3 2683 11.253 31.608 27.220 1.00 0.00 TIP3 H +ATOM 32315 H2 TIP3 2683 11.325 33.128 27.362 1.00 0.00 TIP3 H +ATOM 32316 OH2 TIP3 2684 12.103 30.251 26.231 1.00 0.00 TIP3 O +ATOM 32317 H1 TIP3 2684 11.764 29.582 25.606 1.00 0.00 TIP3 H +ATOM 32318 H2 TIP3 2684 12.092 29.740 27.061 1.00 0.00 TIP3 H +ATOM 32319 OH2 TIP3 2685 13.650 28.882 34.718 1.00 0.00 TIP3 O +ATOM 32320 H1 TIP3 2685 13.810 28.195 34.033 1.00 0.00 TIP3 H +ATOM 32321 H2 TIP3 2685 13.903 29.691 34.235 1.00 0.00 TIP3 H +ATOM 32322 OH2 TIP3 2686 8.176 25.837 24.485 1.00 0.00 TIP3 O +ATOM 32323 H1 TIP3 2686 7.518 26.434 24.082 1.00 0.00 TIP3 H +ATOM 32324 H2 TIP3 2686 8.898 25.808 23.826 1.00 0.00 TIP3 H +ATOM 32325 OH2 TIP3 2687 15.564 25.193 32.726 1.00 0.00 TIP3 O +ATOM 32326 H1 TIP3 2687 14.916 25.923 32.766 1.00 0.00 TIP3 H +ATOM 32327 H2 TIP3 2687 16.090 25.448 31.945 1.00 0.00 TIP3 H +ATOM 32328 OH2 TIP3 2688 11.648 25.926 25.408 1.00 0.00 TIP3 O +ATOM 32329 H1 TIP3 2688 10.926 26.194 26.022 1.00 0.00 TIP3 H +ATOM 32330 H2 TIP3 2688 12.142 25.275 25.939 1.00 0.00 TIP3 H +ATOM 32331 OH2 TIP3 2689 11.561 24.122 34.540 1.00 0.00 TIP3 O +ATOM 32332 H1 TIP3 2689 11.548 24.960 35.029 1.00 0.00 TIP3 H +ATOM 32333 H2 TIP3 2689 10.917 24.369 33.841 1.00 0.00 TIP3 H +ATOM 32334 OH2 TIP3 2690 3.217 26.597 27.327 1.00 0.00 TIP3 O +ATOM 32335 H1 TIP3 2690 2.915 26.243 26.454 1.00 0.00 TIP3 H +ATOM 32336 H2 TIP3 2690 3.837 25.901 27.629 1.00 0.00 TIP3 H +ATOM 32337 OH2 TIP3 2691 4.563 30.000 30.000 1.00 0.00 TIP3 O +ATOM 32338 H1 TIP3 2691 4.565 29.493 29.171 1.00 0.00 TIP3 H +ATOM 32339 H2 TIP3 2691 5.357 29.643 30.451 1.00 0.00 TIP3 H +ATOM 32340 OH2 TIP3 2692 3.548 25.341 31.023 1.00 0.00 TIP3 O +ATOM 32341 H1 TIP3 2692 4.087 25.405 30.208 1.00 0.00 TIP3 H +ATOM 32342 H2 TIP3 2692 3.968 26.023 31.590 1.00 0.00 TIP3 H +ATOM 32343 OH2 TIP3 2693 10.037 30.928 31.707 1.00 0.00 TIP3 O +ATOM 32344 H1 TIP3 2693 9.621 31.544 32.329 1.00 0.00 TIP3 H +ATOM 32345 H2 TIP3 2693 9.720 30.086 32.095 1.00 0.00 TIP3 H +ATOM 32346 OH2 TIP3 2694 4.423 29.725 35.718 1.00 0.00 TIP3 O +ATOM 32347 H1 TIP3 2694 4.090 30.539 36.154 1.00 0.00 TIP3 H +ATOM 32348 H2 TIP3 2694 3.827 29.608 34.944 1.00 0.00 TIP3 H +ATOM 32349 OH2 TIP3 2695 10.462 25.245 23.017 1.00 0.00 TIP3 O +ATOM 32350 H1 TIP3 2695 11.008 25.344 23.831 1.00 0.00 TIP3 H +ATOM 32351 H2 TIP3 2695 11.003 25.657 22.319 1.00 0.00 TIP3 H +ATOM 32352 OH2 TIP3 2696 1.486 25.947 34.782 1.00 0.00 TIP3 O +ATOM 32353 H1 TIP3 2696 1.558 26.613 35.490 1.00 0.00 TIP3 H +ATOM 32354 H2 TIP3 2696 0.528 25.996 34.637 1.00 0.00 TIP3 H +ATOM 32355 OH2 TIP3 2697 8.209 31.869 26.582 1.00 0.00 TIP3 O +ATOM 32356 H1 TIP3 2697 8.663 32.188 27.369 1.00 0.00 TIP3 H +ATOM 32357 H2 TIP3 2697 7.674 32.629 26.329 1.00 0.00 TIP3 H +ATOM 32358 OH2 TIP3 2698 2.794 31.826 36.412 1.00 0.00 TIP3 O +ATOM 32359 H1 TIP3 2698 2.711 31.732 35.446 1.00 0.00 TIP3 H +ATOM 32360 H2 TIP3 2698 1.876 31.653 36.702 1.00 0.00 TIP3 H +ATOM 32361 OH2 TIP3 2699 2.632 25.729 24.667 1.00 0.00 TIP3 O +ATOM 32362 H1 TIP3 2699 2.050 26.477 24.433 1.00 0.00 TIP3 H +ATOM 32363 H2 TIP3 2699 1.878 25.114 24.820 1.00 0.00 TIP3 H +ATOM 32364 OH2 TIP3 2700 -1.683 28.067 33.850 1.00 0.00 TIP3 O +ATOM 32365 H1 TIP3 2700 -2.141 27.980 32.996 1.00 0.00 TIP3 H +ATOM 32366 H2 TIP3 2700 -1.585 27.117 34.063 1.00 0.00 TIP3 H +ATOM 32367 OH2 TIP3 2701 -1.956 30.808 30.614 1.00 0.00 TIP3 O +ATOM 32368 H1 TIP3 2701 -0.998 30.681 30.600 1.00 0.00 TIP3 H +ATOM 32369 H2 TIP3 2701 -2.028 31.638 31.100 1.00 0.00 TIP3 H +ATOM 32370 OH2 TIP3 2702 16.292 31.524 36.328 1.00 0.00 TIP3 O +ATOM 32371 H1 TIP3 2702 16.165 30.564 36.279 1.00 0.00 TIP3 H +ATOM 32372 H2 TIP3 2702 15.409 31.770 36.690 1.00 0.00 TIP3 H +ATOM 32373 OH2 TIP3 2703 6.975 30.741 36.002 1.00 0.00 TIP3 O +ATOM 32374 H1 TIP3 2703 7.324 31.570 35.603 1.00 0.00 TIP3 H +ATOM 32375 H2 TIP3 2703 6.162 30.609 35.487 1.00 0.00 TIP3 H +ATOM 32376 OH2 TIP3 2704 7.707 34.773 24.907 1.00 0.00 TIP3 O +ATOM 32377 H1 TIP3 2704 7.589 34.827 23.960 1.00 0.00 TIP3 H +ATOM 32378 H2 TIP3 2704 7.720 35.709 25.201 1.00 0.00 TIP3 H +ATOM 32379 OH2 TIP3 2705 1.350 33.579 26.829 1.00 0.00 TIP3 O +ATOM 32380 H1 TIP3 2705 1.536 33.218 27.730 1.00 0.00 TIP3 H +ATOM 32381 H2 TIP3 2705 0.464 33.245 26.670 1.00 0.00 TIP3 H +ATOM 32382 OH2 TIP3 2706 10.993 33.988 21.936 1.00 0.00 TIP3 O +ATOM 32383 H1 TIP3 2706 11.033 33.132 21.508 1.00 0.00 TIP3 H +ATOM 32384 H2 TIP3 2706 10.752 33.764 22.871 1.00 0.00 TIP3 H +ATOM 32385 OH2 TIP3 2707 10.396 33.859 24.682 1.00 0.00 TIP3 O +ATOM 32386 H1 TIP3 2707 9.492 34.083 24.973 1.00 0.00 TIP3 H +ATOM 32387 H2 TIP3 2707 10.644 33.197 25.340 1.00 0.00 TIP3 H +ATOM 32388 OH2 TIP3 2708 13.408 22.958 36.757 1.00 0.00 TIP3 O +ATOM 32389 H1 TIP3 2708 12.928 23.404 36.040 1.00 0.00 TIP3 H +ATOM 32390 H2 TIP3 2708 13.389 22.034 36.470 1.00 0.00 TIP3 H +ATOM 32391 OH2 TIP3 2709 0.602 29.368 34.783 1.00 0.00 TIP3 O +ATOM 32392 H1 TIP3 2709 0.798 29.024 35.682 1.00 0.00 TIP3 H +ATOM 32393 H2 TIP3 2709 -0.276 28.988 34.570 1.00 0.00 TIP3 H +ATOM 32394 OH2 TIP3 2710 3.204 17.750 30.770 1.00 0.00 TIP3 O +ATOM 32395 H1 TIP3 2710 2.331 17.738 30.329 1.00 0.00 TIP3 H +ATOM 32396 H2 TIP3 2710 3.232 18.648 31.146 1.00 0.00 TIP3 H +ATOM 32397 OH2 TIP3 2711 7.995 17.680 34.143 1.00 0.00 TIP3 O +ATOM 32398 H1 TIP3 2711 8.345 17.290 34.963 1.00 0.00 TIP3 H +ATOM 32399 H2 TIP3 2711 7.022 17.752 34.236 1.00 0.00 TIP3 H +ATOM 32400 OH2 TIP3 2712 11.178 21.399 34.985 1.00 0.00 TIP3 O +ATOM 32401 H1 TIP3 2712 10.611 21.161 35.758 1.00 0.00 TIP3 H +ATOM 32402 H2 TIP3 2712 10.999 22.334 34.780 1.00 0.00 TIP3 H +ATOM 32403 OH2 TIP3 2713 11.903 26.188 20.825 1.00 0.00 TIP3 O +ATOM 32404 H1 TIP3 2713 11.932 26.058 19.874 1.00 0.00 TIP3 H +ATOM 32405 H2 TIP3 2713 12.773 26.585 20.963 1.00 0.00 TIP3 H +ATOM 32406 OH2 TIP3 2714 3.319 22.834 32.032 1.00 0.00 TIP3 O +ATOM 32407 H1 TIP3 2714 2.597 22.899 32.674 1.00 0.00 TIP3 H +ATOM 32408 H2 TIP3 2714 3.351 23.734 31.636 1.00 0.00 TIP3 H +ATOM 32409 OH2 TIP3 2715 3.360 22.875 26.847 1.00 0.00 TIP3 O +ATOM 32410 H1 TIP3 2715 2.393 22.781 26.689 1.00 0.00 TIP3 H +ATOM 32411 H2 TIP3 2715 3.717 22.658 25.959 1.00 0.00 TIP3 H +ATOM 32412 OH2 TIP3 2716 8.877 23.476 25.590 1.00 0.00 TIP3 O +ATOM 32413 H1 TIP3 2716 8.502 24.299 25.213 1.00 0.00 TIP3 H +ATOM 32414 H2 TIP3 2716 9.514 23.183 24.903 1.00 0.00 TIP3 H +ATOM 32415 OH2 TIP3 2717 7.886 23.661 37.063 1.00 0.00 TIP3 O +ATOM 32416 H1 TIP3 2717 7.389 22.862 37.354 1.00 0.00 TIP3 H +ATOM 32417 H2 TIP3 2717 8.740 23.555 37.520 1.00 0.00 TIP3 H +ATOM 32418 OH2 TIP3 2718 9.890 22.946 28.466 1.00 0.00 TIP3 O +ATOM 32419 H1 TIP3 2718 9.563 23.507 27.740 1.00 0.00 TIP3 H +ATOM 32420 H2 TIP3 2718 9.972 22.101 27.982 1.00 0.00 TIP3 H +ATOM 32421 OH2 TIP3 2719 1.013 23.013 33.632 1.00 0.00 TIP3 O +ATOM 32422 H1 TIP3 2719 1.100 23.515 34.461 1.00 0.00 TIP3 H +ATOM 32423 H2 TIP3 2719 0.507 22.232 33.889 1.00 0.00 TIP3 H +ATOM 32424 OH2 TIP3 2720 -2.337 20.129 27.695 1.00 0.00 TIP3 O +ATOM 32425 H1 TIP3 2720 -1.669 20.106 28.409 1.00 0.00 TIP3 H +ATOM 32426 H2 TIP3 2720 -1.851 19.821 26.930 1.00 0.00 TIP3 H +ATOM 32427 OH2 TIP3 2721 9.101 24.497 32.996 1.00 0.00 TIP3 O +ATOM 32428 H1 TIP3 2721 9.459 23.796 32.411 1.00 0.00 TIP3 H +ATOM 32429 H2 TIP3 2721 8.549 23.986 33.617 1.00 0.00 TIP3 H +ATOM 32430 OH2 TIP3 2722 5.849 20.553 27.924 1.00 0.00 TIP3 O +ATOM 32431 H1 TIP3 2722 4.919 20.526 28.218 1.00 0.00 TIP3 H +ATOM 32432 H2 TIP3 2722 6.314 20.278 28.732 1.00 0.00 TIP3 H +ATOM 32433 OH2 TIP3 2723 0.696 21.968 26.833 1.00 0.00 TIP3 O +ATOM 32434 H1 TIP3 2723 -0.077 22.283 26.331 1.00 0.00 TIP3 H +ATOM 32435 H2 TIP3 2723 1.007 21.219 26.304 1.00 0.00 TIP3 H +ATOM 32436 OH2 TIP3 2724 4.280 22.091 24.320 1.00 0.00 TIP3 O +ATOM 32437 H1 TIP3 2724 5.247 22.117 24.495 1.00 0.00 TIP3 H +ATOM 32438 H2 TIP3 2724 4.071 22.819 23.718 1.00 0.00 TIP3 H +ATOM 32439 OH2 TIP3 2725 10.327 19.755 31.048 1.00 0.00 TIP3 O +ATOM 32440 H1 TIP3 2725 9.643 19.790 31.754 1.00 0.00 TIP3 H +ATOM 32441 H2 TIP3 2725 9.777 19.444 30.310 1.00 0.00 TIP3 H +ATOM 32442 OH2 TIP3 2726 3.056 23.339 21.887 1.00 0.00 TIP3 O +ATOM 32443 H1 TIP3 2726 2.464 22.930 21.255 1.00 0.00 TIP3 H +ATOM 32444 H2 TIP3 2726 3.893 23.396 21.428 1.00 0.00 TIP3 H +ATOM 32445 OH2 TIP3 2727 13.446 35.376 37.399 1.00 0.00 TIP3 O +ATOM 32446 H1 TIP3 2727 13.735 35.763 36.559 1.00 0.00 TIP3 H +ATOM 32447 H2 TIP3 2727 14.168 35.725 37.958 1.00 0.00 TIP3 H +ATOM 32448 OH2 TIP3 2728 1.169 27.875 36.992 1.00 0.00 TIP3 O +ATOM 32449 H1 TIP3 2728 1.901 28.104 37.593 1.00 0.00 TIP3 H +ATOM 32450 H2 TIP3 2728 0.403 27.886 37.608 1.00 0.00 TIP3 H +ATOM 32451 OH2 TIP3 2729 7.176 23.276 29.732 1.00 0.00 TIP3 O +ATOM 32452 H1 TIP3 2729 7.749 22.688 29.232 1.00 0.00 TIP3 H +ATOM 32453 H2 TIP3 2729 6.950 22.737 30.518 1.00 0.00 TIP3 H +ATOM 32454 OH2 TIP3 2730 2.180 19.388 26.192 1.00 0.00 TIP3 O +ATOM 32455 H1 TIP3 2730 1.850 18.473 26.194 1.00 0.00 TIP3 H +ATOM 32456 H2 TIP3 2730 2.974 19.313 25.649 1.00 0.00 TIP3 H +ATOM 32457 OH2 TIP3 2731 5.981 22.413 32.134 1.00 0.00 TIP3 O +ATOM 32458 H1 TIP3 2731 5.050 22.135 32.222 1.00 0.00 TIP3 H +ATOM 32459 H2 TIP3 2731 6.412 21.977 32.881 1.00 0.00 TIP3 H +ATOM 32460 OH2 TIP3 2732 6.376 27.830 23.813 1.00 0.00 TIP3 O +ATOM 32461 H1 TIP3 2732 5.575 27.325 23.533 1.00 0.00 TIP3 H +ATOM 32462 H2 TIP3 2732 6.151 28.012 24.748 1.00 0.00 TIP3 H +ATOM 32463 OH2 TIP3 2733 13.611 27.061 32.668 1.00 0.00 TIP3 O +ATOM 32464 H1 TIP3 2733 14.142 27.540 32.003 1.00 0.00 TIP3 H +ATOM 32465 H2 TIP3 2733 12.743 27.039 32.216 1.00 0.00 TIP3 H +ATOM 32466 OH2 TIP3 2734 7.843 28.115 35.105 1.00 0.00 TIP3 O +ATOM 32467 H1 TIP3 2734 7.543 27.664 35.899 1.00 0.00 TIP3 H +ATOM 32468 H2 TIP3 2734 7.591 29.029 35.298 1.00 0.00 TIP3 H +ATOM 32469 OH2 TIP3 2735 10.942 22.609 23.647 1.00 0.00 TIP3 O +ATOM 32470 H1 TIP3 2735 11.819 22.429 24.025 1.00 0.00 TIP3 H +ATOM 32471 H2 TIP3 2735 11.026 23.385 23.077 1.00 0.00 TIP3 H +ATOM 32472 OH2 TIP3 2736 1.553 27.252 29.697 1.00 0.00 TIP3 O +ATOM 32473 H1 TIP3 2736 2.107 27.117 28.902 1.00 0.00 TIP3 H +ATOM 32474 H2 TIP3 2736 1.557 26.373 30.110 1.00 0.00 TIP3 H +ATOM 32475 OH2 TIP3 2737 8.461 29.245 22.852 1.00 0.00 TIP3 O +ATOM 32476 H1 TIP3 2737 8.153 30.080 23.238 1.00 0.00 TIP3 H +ATOM 32477 H2 TIP3 2737 7.755 28.633 23.145 1.00 0.00 TIP3 H +ATOM 32478 OH2 TIP3 2738 -1.511 25.595 34.920 1.00 0.00 TIP3 O +ATOM 32479 H1 TIP3 2738 -1.372 25.143 35.775 1.00 0.00 TIP3 H +ATOM 32480 H2 TIP3 2738 -2.140 25.013 34.460 1.00 0.00 TIP3 H +ATOM 32481 OH2 TIP3 2739 5.483 25.164 37.089 1.00 0.00 TIP3 O +ATOM 32482 H1 TIP3 2739 5.153 24.811 36.247 1.00 0.00 TIP3 H +ATOM 32483 H2 TIP3 2739 6.403 24.828 37.076 1.00 0.00 TIP3 H +ATOM 32484 OH2 TIP3 2740 10.273 30.346 35.171 1.00 0.00 TIP3 O +ATOM 32485 H1 TIP3 2740 9.435 30.637 34.756 1.00 0.00 TIP3 H +ATOM 32486 H2 TIP3 2740 10.148 30.792 36.033 1.00 0.00 TIP3 H +ATOM 32487 OH2 TIP3 2741 15.872 22.725 23.465 1.00 0.00 TIP3 O +ATOM 32488 H1 TIP3 2741 15.294 22.410 22.739 1.00 0.00 TIP3 H +ATOM 32489 H2 TIP3 2741 15.949 23.665 23.203 1.00 0.00 TIP3 H +ATOM 32490 OH2 TIP3 2742 15.858 28.525 36.220 1.00 0.00 TIP3 O +ATOM 32491 H1 TIP3 2742 14.963 28.763 35.874 1.00 0.00 TIP3 H +ATOM 32492 H2 TIP3 2742 16.390 28.473 35.397 1.00 0.00 TIP3 H +ATOM 32493 OH2 TIP3 2743 11.370 26.334 30.931 1.00 0.00 TIP3 O +ATOM 32494 H1 TIP3 2743 10.426 26.143 30.803 1.00 0.00 TIP3 H +ATOM 32495 H2 TIP3 2743 11.795 25.587 30.469 1.00 0.00 TIP3 H +ATOM 32496 OH2 TIP3 2744 3.873 30.658 26.994 1.00 0.00 TIP3 O +ATOM 32497 H1 TIP3 2744 4.353 31.498 26.882 1.00 0.00 TIP3 H +ATOM 32498 H2 TIP3 2744 2.989 30.918 26.736 1.00 0.00 TIP3 H +ATOM 32499 OH2 TIP3 2745 5.265 28.338 26.543 1.00 0.00 TIP3 O +ATOM 32500 H1 TIP3 2745 4.920 29.252 26.626 1.00 0.00 TIP3 H +ATOM 32501 H2 TIP3 2745 4.567 27.818 26.985 1.00 0.00 TIP3 H +ATOM 32502 OH2 TIP3 2746 5.541 32.589 32.952 1.00 0.00 TIP3 O +ATOM 32503 H1 TIP3 2746 6.157 33.268 32.639 1.00 0.00 TIP3 H +ATOM 32504 H2 TIP3 2746 6.248 32.150 33.477 1.00 0.00 TIP3 H +ATOM 32505 OH2 TIP3 2747 3.977 33.281 26.115 1.00 0.00 TIP3 O +ATOM 32506 H1 TIP3 2747 3.025 33.451 26.247 1.00 0.00 TIP3 H +ATOM 32507 H2 TIP3 2747 4.347 34.136 26.400 1.00 0.00 TIP3 H +ATOM 32508 OH2 TIP3 2748 9.202 28.453 32.532 1.00 0.00 TIP3 O +ATOM 32509 H1 TIP3 2748 8.955 28.380 33.479 1.00 0.00 TIP3 H +ATOM 32510 H2 TIP3 2748 9.881 27.767 32.425 1.00 0.00 TIP3 H +ATOM 32511 OH2 TIP3 2749 12.081 33.085 35.053 1.00 0.00 TIP3 O +ATOM 32512 H1 TIP3 2749 11.393 32.552 34.621 1.00 0.00 TIP3 H +ATOM 32513 H2 TIP3 2749 12.264 33.764 34.370 1.00 0.00 TIP3 H +ATOM 32514 OH2 TIP3 2750 0.169 20.301 34.516 1.00 0.00 TIP3 O +ATOM 32515 H1 TIP3 2750 -0.708 20.731 34.430 1.00 0.00 TIP3 H +ATOM 32516 H2 TIP3 2750 -0.096 19.455 34.900 1.00 0.00 TIP3 H +ATOM 32517 OH2 TIP3 2751 12.360 28.234 24.003 1.00 0.00 TIP3 O +ATOM 32518 H1 TIP3 2751 12.117 27.416 24.481 1.00 0.00 TIP3 H +ATOM 32519 H2 TIP3 2751 13.318 28.238 24.112 1.00 0.00 TIP3 H +ATOM 32520 OH2 TIP3 2752 -0.262 32.100 32.882 1.00 0.00 TIP3 O +ATOM 32521 H1 TIP3 2752 0.114 31.206 32.887 1.00 0.00 TIP3 H +ATOM 32522 H2 TIP3 2752 0.018 32.424 33.746 1.00 0.00 TIP3 H +ATOM 32523 OH2 TIP3 2753 1.062 27.451 23.112 1.00 0.00 TIP3 O +ATOM 32524 H1 TIP3 2753 0.349 27.759 23.693 1.00 0.00 TIP3 H +ATOM 32525 H2 TIP3 2753 1.516 28.231 22.791 1.00 0.00 TIP3 H +ATOM 32526 OH2 TIP3 2754 8.954 20.173 33.456 1.00 0.00 TIP3 O +ATOM 32527 H1 TIP3 2754 9.642 20.201 34.120 1.00 0.00 TIP3 H +ATOM 32528 H2 TIP3 2754 8.490 19.331 33.637 1.00 0.00 TIP3 H +ATOM 32529 OH2 TIP3 2755 9.534 20.451 24.622 1.00 0.00 TIP3 O +ATOM 32530 H1 TIP3 2755 9.819 20.189 23.742 1.00 0.00 TIP3 H +ATOM 32531 H2 TIP3 2755 10.260 20.145 25.167 1.00 0.00 TIP3 H +ATOM 32532 OH2 TIP3 2756 7.253 31.827 23.216 1.00 0.00 TIP3 O +ATOM 32533 H1 TIP3 2756 6.559 32.432 23.494 1.00 0.00 TIP3 H +ATOM 32534 H2 TIP3 2756 7.871 32.360 22.710 1.00 0.00 TIP3 H +ATOM 32535 OH2 TIP3 2757 6.742 21.502 25.305 1.00 0.00 TIP3 O +ATOM 32536 H1 TIP3 2757 7.638 21.899 25.311 1.00 0.00 TIP3 H +ATOM 32537 H2 TIP3 2757 6.576 21.239 26.222 1.00 0.00 TIP3 H +ATOM 32538 OH2 TIP3 2758 7.429 22.468 34.581 1.00 0.00 TIP3 O +ATOM 32539 H1 TIP3 2758 7.515 23.023 35.377 1.00 0.00 TIP3 H +ATOM 32540 H2 TIP3 2758 8.084 21.760 34.628 1.00 0.00 TIP3 H +ATOM 32541 OH2 TIP3 2759 7.575 18.584 26.448 1.00 0.00 TIP3 O +ATOM 32542 H1 TIP3 2759 7.312 19.352 26.962 1.00 0.00 TIP3 H +ATOM 32543 H2 TIP3 2759 8.243 18.952 25.821 1.00 0.00 TIP3 H +ATOM 32544 OH2 TIP3 2760 13.534 20.309 35.393 1.00 0.00 TIP3 O +ATOM 32545 H1 TIP3 2760 12.626 20.665 35.231 1.00 0.00 TIP3 H +ATOM 32546 H2 TIP3 2760 13.883 20.284 34.484 1.00 0.00 TIP3 H +ATOM 32547 OH2 TIP3 2761 12.199 24.103 29.347 1.00 0.00 TIP3 O +ATOM 32548 H1 TIP3 2761 11.379 23.634 29.084 1.00 0.00 TIP3 H +ATOM 32549 H2 TIP3 2761 12.700 23.427 29.857 1.00 0.00 TIP3 H +ATOM 32550 OH2 TIP3 2762 1.652 30.020 22.058 1.00 0.00 TIP3 O +ATOM 32551 H1 TIP3 2762 2.374 30.629 22.235 1.00 0.00 TIP3 H +ATOM 32552 H2 TIP3 2762 1.956 29.579 21.230 1.00 0.00 TIP3 H +ATOM 32553 OH2 TIP3 2763 13.306 33.376 31.049 1.00 0.00 TIP3 O +ATOM 32554 H1 TIP3 2763 13.192 34.047 30.343 1.00 0.00 TIP3 H +ATOM 32555 H2 TIP3 2763 14.274 33.412 31.190 1.00 0.00 TIP3 H +ATOM 32556 OH2 TIP3 2764 0.632 17.507 29.838 1.00 0.00 TIP3 O +ATOM 32557 H1 TIP3 2764 0.510 17.481 28.862 1.00 0.00 TIP3 H +ATOM 32558 H2 TIP3 2764 0.328 16.614 30.101 1.00 0.00 TIP3 H +ATOM 32559 OH2 TIP3 2765 -0.328 31.342 26.086 1.00 0.00 TIP3 O +ATOM 32560 H1 TIP3 2765 -1.144 31.862 26.179 1.00 0.00 TIP3 H +ATOM 32561 H2 TIP3 2765 0.283 31.946 25.657 1.00 0.00 TIP3 H +ATOM 32562 OH2 TIP3 2766 -1.173 34.058 37.281 1.00 0.00 TIP3 O +ATOM 32563 H1 TIP3 2766 -0.520 33.910 37.993 1.00 0.00 TIP3 H +ATOM 32564 H2 TIP3 2766 -1.473 33.145 37.112 1.00 0.00 TIP3 H +ATOM 32565 OH2 TIP3 2767 3.623 32.991 38.877 1.00 0.00 TIP3 O +ATOM 32566 H1 TIP3 2767 4.379 32.486 39.213 1.00 0.00 TIP3 H +ATOM 32567 H2 TIP3 2767 3.563 32.678 37.954 1.00 0.00 TIP3 H +ATOM 32568 OH2 TIP3 2768 10.066 31.396 37.693 1.00 0.00 TIP3 O +ATOM 32569 H1 TIP3 2768 9.732 30.507 37.946 1.00 0.00 TIP3 H +ATOM 32570 H2 TIP3 2768 10.852 31.483 38.266 1.00 0.00 TIP3 H +ATOM 32571 OH2 TIP3 2769 -1.210 27.820 38.281 1.00 0.00 TIP3 O +ATOM 32572 H1 TIP3 2769 -1.060 26.905 37.983 1.00 0.00 TIP3 H +ATOM 32573 H2 TIP3 2769 -1.960 28.092 37.724 1.00 0.00 TIP3 H +ATOM 32574 OH2 TIP3 2770 5.514 27.845 37.673 1.00 0.00 TIP3 O +ATOM 32575 H1 TIP3 2770 5.222 28.216 36.813 1.00 0.00 TIP3 H +ATOM 32576 H2 TIP3 2770 5.565 26.872 37.522 1.00 0.00 TIP3 H +ATOM 32577 OH2 TIP3 2771 11.210 27.650 35.070 1.00 0.00 TIP3 O +ATOM 32578 H1 TIP3 2771 12.000 28.235 35.038 1.00 0.00 TIP3 H +ATOM 32579 H2 TIP3 2771 10.533 28.351 35.122 1.00 0.00 TIP3 H +ATOM 32580 OH2 TIP3 2772 -0.251 25.071 37.682 1.00 0.00 TIP3 O +ATOM 32581 H1 TIP3 2772 0.186 24.215 37.606 1.00 0.00 TIP3 H +ATOM 32582 H2 TIP3 2772 -0.477 25.101 38.627 1.00 0.00 TIP3 H +ATOM 32583 OH2 TIP3 2773 4.545 26.169 22.751 1.00 0.00 TIP3 O +ATOM 32584 H1 TIP3 2773 3.842 25.838 23.362 1.00 0.00 TIP3 H +ATOM 32585 H2 TIP3 2773 4.544 25.466 22.102 1.00 0.00 TIP3 H +ATOM 32586 OH2 TIP3 2774 3.607 23.967 34.986 1.00 0.00 TIP3 O +ATOM 32587 H1 TIP3 2774 3.064 24.739 35.227 1.00 0.00 TIP3 H +ATOM 32588 H2 TIP3 2774 4.079 24.337 34.212 1.00 0.00 TIP3 H +ATOM 32589 OH2 TIP3 2775 8.720 26.605 38.366 1.00 0.00 TIP3 O +ATOM 32590 H1 TIP3 2775 9.669 26.536 38.216 1.00 0.00 TIP3 H +ATOM 32591 H2 TIP3 2775 8.525 25.826 38.912 1.00 0.00 TIP3 H +ATOM 32592 OH2 TIP3 2776 14.675 26.765 20.302 1.00 0.00 TIP3 O +ATOM 32593 H1 TIP3 2776 14.635 26.356 19.432 1.00 0.00 TIP3 H +ATOM 32594 H2 TIP3 2776 14.836 27.683 20.057 1.00 0.00 TIP3 H +ATOM 32595 OH2 TIP3 2777 3.996 21.360 36.029 1.00 0.00 TIP3 O +ATOM 32596 H1 TIP3 2777 4.294 20.779 35.290 1.00 0.00 TIP3 H +ATOM 32597 H2 TIP3 2777 4.003 22.225 35.554 1.00 0.00 TIP3 H +ATOM 32598 OH2 TIP3 2778 4.251 19.956 33.820 1.00 0.00 TIP3 O +ATOM 32599 H1 TIP3 2778 4.918 20.115 33.095 1.00 0.00 TIP3 H +ATOM 32600 H2 TIP3 2778 3.506 19.749 33.212 1.00 0.00 TIP3 H +ATOM 32601 OH2 TIP3 2779 5.953 25.273 33.867 1.00 0.00 TIP3 O +ATOM 32602 H1 TIP3 2779 6.709 25.090 33.297 1.00 0.00 TIP3 H +ATOM 32603 H2 TIP3 2779 5.591 26.103 33.512 1.00 0.00 TIP3 H +ATOM 32604 OH2 TIP3 2780 10.364 22.993 38.772 1.00 0.00 TIP3 O +ATOM 32605 H1 TIP3 2780 10.640 22.066 38.712 1.00 0.00 TIP3 H +ATOM 32606 H2 TIP3 2780 11.217 23.454 38.863 1.00 0.00 TIP3 H +ATOM 32607 OH2 TIP3 2781 11.749 25.824 37.051 1.00 0.00 TIP3 O +ATOM 32608 H1 TIP3 2781 11.481 26.513 36.401 1.00 0.00 TIP3 H +ATOM 32609 H2 TIP3 2781 12.706 25.766 36.850 1.00 0.00 TIP3 H +ATOM 32610 OH2 TIP3 2782 2.509 22.622 38.005 1.00 0.00 TIP3 O +ATOM 32611 H1 TIP3 2782 1.725 22.064 37.845 1.00 0.00 TIP3 H +ATOM 32612 H2 TIP3 2782 3.146 22.286 37.350 1.00 0.00 TIP3 H +ATOM 32613 OH2 TIP3 2783 5.184 17.189 34.056 1.00 0.00 TIP3 O +ATOM 32614 H1 TIP3 2783 5.155 18.140 33.798 1.00 0.00 TIP3 H +ATOM 32615 H2 TIP3 2783 4.509 16.866 33.418 1.00 0.00 TIP3 H +ATOM 32616 OH2 TIP3 2784 6.523 21.506 37.651 1.00 0.00 TIP3 O +ATOM 32617 H1 TIP3 2784 6.195 21.280 38.542 1.00 0.00 TIP3 H +ATOM 32618 H2 TIP3 2784 5.754 21.327 37.093 1.00 0.00 TIP3 H +ATOM 32619 OH2 TIP3 2785 9.246 20.670 36.781 1.00 0.00 TIP3 O +ATOM 32620 H1 TIP3 2785 8.275 20.736 36.831 1.00 0.00 TIP3 H +ATOM 32621 H2 TIP3 2785 9.465 20.037 37.489 1.00 0.00 TIP3 H +ATOM 32622 OH2 TIP3 2786 10.875 19.275 38.660 1.00 0.00 TIP3 O +ATOM 32623 H1 TIP3 2786 10.727 18.309 38.657 1.00 0.00 TIP3 H +ATOM 32624 H2 TIP3 2786 10.567 19.592 39.532 1.00 0.00 TIP3 H +ATOM 32625 OH2 TIP3 2787 0.601 20.572 37.768 1.00 0.00 TIP3 O +ATOM 32626 H1 TIP3 2787 0.648 19.764 37.243 1.00 0.00 TIP3 H +ATOM 32627 H2 TIP3 2787 0.440 20.214 38.673 1.00 0.00 TIP3 H +ATOM 32628 OH2 TIP3 2788 5.398 16.632 36.716 1.00 0.00 TIP3 O +ATOM 32629 H1 TIP3 2788 6.035 15.898 36.830 1.00 0.00 TIP3 H +ATOM 32630 H2 TIP3 2788 5.333 16.730 35.744 1.00 0.00 TIP3 H +ATOM 32631 OH2 TIP3 2789 5.834 18.190 38.847 1.00 0.00 TIP3 O +ATOM 32632 H1 TIP3 2789 5.615 17.671 38.045 1.00 0.00 TIP3 H +ATOM 32633 H2 TIP3 2789 5.253 18.975 38.777 1.00 0.00 TIP3 H +ATOM 32634 OH2 TIP3 2790 -2.304 35.054 26.442 1.00 0.00 TIP3 O +ATOM 32635 H1 TIP3 2790 -3.062 34.605 25.990 1.00 0.00 TIP3 H +ATOM 32636 H2 TIP3 2790 -2.102 34.396 27.145 1.00 0.00 TIP3 H +ATOM 32637 OH2 TIP3 2791 -1.566 33.252 28.327 1.00 0.00 TIP3 O +ATOM 32638 H1 TIP3 2791 -1.938 32.372 28.511 1.00 0.00 TIP3 H +ATOM 32639 H2 TIP3 2791 -1.301 33.517 29.227 1.00 0.00 TIP3 H +ATOM 32640 OH2 TIP3 2792 16.018 34.062 31.229 1.00 0.00 TIP3 O +ATOM 32641 H1 TIP3 2792 16.008 34.188 32.194 1.00 0.00 TIP3 H +ATOM 32642 H2 TIP3 2792 16.714 34.673 30.969 1.00 0.00 TIP3 H +ATOM 32643 OH2 TIP3 2793 15.590 33.573 34.200 1.00 0.00 TIP3 O +ATOM 32644 H1 TIP3 2793 15.102 32.829 33.796 1.00 0.00 TIP3 H +ATOM 32645 H2 TIP3 2793 16.027 33.118 34.939 1.00 0.00 TIP3 H +ATOM 32646 OH2 TIP3 2794 13.975 29.335 38.864 1.00 0.00 TIP3 O +ATOM 32647 H1 TIP3 2794 13.070 29.321 39.229 1.00 0.00 TIP3 H +ATOM 32648 H2 TIP3 2794 14.347 30.148 39.254 1.00 0.00 TIP3 H +ATOM 32649 OH2 TIP3 2795 15.352 27.646 24.259 1.00 0.00 TIP3 O +ATOM 32650 H1 TIP3 2795 16.203 28.055 24.512 1.00 0.00 TIP3 H +ATOM 32651 H2 TIP3 2795 15.286 26.961 24.959 1.00 0.00 TIP3 H +ATOM 32652 OH2 TIP3 2796 15.671 25.743 26.177 1.00 0.00 TIP3 O +ATOM 32653 H1 TIP3 2796 14.890 25.282 26.566 1.00 0.00 TIP3 H +ATOM 32654 H2 TIP3 2796 16.258 25.856 26.951 1.00 0.00 TIP3 H +ATOM 32655 OH2 TIP3 2797 15.437 28.402 31.166 1.00 0.00 TIP3 O +ATOM 32656 H1 TIP3 2797 16.232 28.012 30.767 1.00 0.00 TIP3 H +ATOM 32657 H2 TIP3 2797 15.574 29.358 30.996 1.00 0.00 TIP3 H +ATOM 32658 OH2 TIP3 2798 14.003 31.326 33.424 1.00 0.00 TIP3 O +ATOM 32659 H1 TIP3 2798 13.316 31.667 34.018 1.00 0.00 TIP3 H +ATOM 32660 H2 TIP3 2798 13.445 30.970 32.698 1.00 0.00 TIP3 H +ATOM 32661 OH2 TIP3 2799 16.012 25.605 22.494 1.00 0.00 TIP3 O +ATOM 32662 H1 TIP3 2799 15.356 25.922 21.841 1.00 0.00 TIP3 H +ATOM 32663 H2 TIP3 2799 15.860 26.237 23.227 1.00 0.00 TIP3 H +ATOM 32664 OH2 TIP3 2800 14.378 22.744 21.083 1.00 0.00 TIP3 O +ATOM 32665 H1 TIP3 2800 14.310 23.452 20.430 1.00 0.00 TIP3 H +ATOM 32666 H2 TIP3 2800 14.119 21.965 20.588 1.00 0.00 TIP3 H +ATOM 32667 OH2 TIP3 2801 13.488 24.284 26.810 1.00 0.00 TIP3 O +ATOM 32668 H1 TIP3 2801 13.326 23.332 26.682 1.00 0.00 TIP3 H +ATOM 32669 H2 TIP3 2801 13.190 24.412 27.733 1.00 0.00 TIP3 H +ATOM 32670 OH2 TIP3 2802 -1.519 26.305 30.840 1.00 0.00 TIP3 O +ATOM 32671 H1 TIP3 2802 -1.369 26.207 29.870 1.00 0.00 TIP3 H +ATOM 32672 H2 TIP3 2802 -0.612 26.100 31.148 1.00 0.00 TIP3 H +ATOM 32673 OH2 TIP3 2803 14.364 26.176 36.481 1.00 0.00 TIP3 O +ATOM 32674 H1 TIP3 2803 14.985 25.420 36.580 1.00 0.00 TIP3 H +ATOM 32675 H2 TIP3 2803 14.958 26.956 36.452 1.00 0.00 TIP3 H +ATOM 32676 OH2 TIP3 2804 15.839 24.078 37.006 1.00 0.00 TIP3 O +ATOM 32677 H1 TIP3 2804 14.958 23.655 36.951 1.00 0.00 TIP3 H +ATOM 32678 H2 TIP3 2804 16.419 23.291 37.076 1.00 0.00 TIP3 H +ATOM 32679 OH2 TIP3 2805 13.172 21.827 25.252 1.00 0.00 TIP3 O +ATOM 32680 H1 TIP3 2805 13.415 20.894 25.361 1.00 0.00 TIP3 H +ATOM 32681 H2 TIP3 2805 13.979 22.175 24.853 1.00 0.00 TIP3 H +ATOM 32682 OH2 TIP3 2806 13.804 22.346 30.668 1.00 0.00 TIP3 O +ATOM 32683 H1 TIP3 2806 14.761 22.584 30.654 1.00 0.00 TIP3 H +ATOM 32684 H2 TIP3 2806 13.622 22.467 31.611 1.00 0.00 TIP3 H +ATOM 32685 OH2 TIP3 2807 13.868 23.063 33.431 1.00 0.00 TIP3 O +ATOM 32686 H1 TIP3 2807 12.970 23.347 33.711 1.00 0.00 TIP3 H +ATOM 32687 H2 TIP3 2807 14.305 23.920 33.219 1.00 0.00 TIP3 H +ATOM 32688 OH2 TIP3 2808 -1.863 21.590 36.985 1.00 0.00 TIP3 O +ATOM 32689 H1 TIP3 2808 -0.940 21.368 37.212 1.00 0.00 TIP3 H +ATOM 32690 H2 TIP3 2808 -2.357 20.778 37.228 1.00 0.00 TIP3 H +ATOM 32691 OH2 TIP3 2809 16.080 17.197 38.839 1.00 0.00 TIP3 O +ATOM 32692 H1 TIP3 2809 16.448 16.592 38.178 1.00 0.00 TIP3 H +ATOM 32693 H2 TIP3 2809 16.155 18.009 38.277 1.00 0.00 TIP3 H +ATOM 32694 OH2 TIP3 2810 -0.675 19.920 29.841 1.00 0.00 TIP3 O +ATOM 32695 H1 TIP3 2810 -0.234 19.077 30.075 1.00 0.00 TIP3 H +ATOM 32696 H2 TIP3 2810 -0.086 20.582 30.226 1.00 0.00 TIP3 H +ATOM 32697 OH2 TIP3 2811 -2.398 22.927 30.845 1.00 0.00 TIP3 O +ATOM 32698 H1 TIP3 2811 -1.834 22.673 30.084 1.00 0.00 TIP3 H +ATOM 32699 H2 TIP3 2811 -1.912 23.722 31.113 1.00 0.00 TIP3 H +ATOM 32700 OH2 TIP3 2812 15.578 19.158 37.169 1.00 0.00 TIP3 O +ATOM 32701 H1 TIP3 2812 14.684 19.510 37.010 1.00 0.00 TIP3 H +ATOM 32702 H2 TIP3 2812 15.677 18.678 36.333 1.00 0.00 TIP3 H +ATOM 32703 OH2 TIP3 2813 15.664 19.141 21.797 1.00 0.00 TIP3 O +ATOM 32704 H1 TIP3 2813 16.057 18.438 21.279 1.00 0.00 TIP3 H +ATOM 32705 H2 TIP3 2813 16.386 19.776 21.903 1.00 0.00 TIP3 H +ATOM 32706 OH2 TIP3 2814 12.699 34.111 26.869 1.00 0.00 TIP3 O +ATOM 32707 H1 TIP3 2814 13.397 33.805 26.274 1.00 0.00 TIP3 H +ATOM 32708 H2 TIP3 2814 13.178 34.612 27.552 1.00 0.00 TIP3 H +ATOM 32709 OH2 TIP3 2815 -2.092 17.809 33.217 1.00 0.00 TIP3 O +ATOM 32710 H1 TIP3 2815 -2.772 17.580 33.881 1.00 0.00 TIP3 H +ATOM 32711 H2 TIP3 2815 -2.569 18.457 32.660 1.00 0.00 TIP3 H +ATOM 32712 OH2 TIP3 2816 0.176 30.985 37.369 1.00 0.00 TIP3 O +ATOM 32713 H1 TIP3 2816 -0.660 31.227 36.932 1.00 0.00 TIP3 H +ATOM 32714 H2 TIP3 2816 -0.095 30.904 38.285 1.00 0.00 TIP3 H +ATOM 32715 OH2 TIP3 2817 3.014 32.020 33.662 1.00 0.00 TIP3 O +ATOM 32716 H1 TIP3 2817 2.796 32.937 33.429 1.00 0.00 TIP3 H +ATOM 32717 H2 TIP3 2817 3.963 32.071 33.393 1.00 0.00 TIP3 H +ATOM 32718 OH2 TIP3 2818 7.332 33.597 36.647 1.00 0.00 TIP3 O +ATOM 32719 H1 TIP3 2818 7.453 33.023 37.430 1.00 0.00 TIP3 H +ATOM 32720 H2 TIP3 2818 8.240 33.661 36.289 1.00 0.00 TIP3 H +ATOM 32721 OH2 TIP3 2819 9.763 34.889 35.772 1.00 0.00 TIP3 O +ATOM 32722 H1 TIP3 2819 10.353 34.126 35.683 1.00 0.00 TIP3 H +ATOM 32723 H2 TIP3 2819 9.978 35.137 36.698 1.00 0.00 TIP3 H +ATOM 32724 OH2 TIP3 2820 14.645 17.260 34.983 1.00 0.00 TIP3 O +ATOM 32725 H1 TIP3 2820 13.845 17.619 34.565 1.00 0.00 TIP3 H +ATOM 32726 H2 TIP3 2820 14.817 16.451 34.449 1.00 0.00 TIP3 H +ATOM 32727 OH2 TIP3 2821 0.425 35.206 33.639 1.00 0.00 TIP3 O +ATOM 32728 H1 TIP3 2821 -0.275 35.771 33.277 1.00 0.00 TIP3 H +ATOM 32729 H2 TIP3 2821 0.171 35.128 34.568 1.00 0.00 TIP3 H +ATOM 32730 OH2 TIP3 2822 2.911 34.756 32.698 1.00 0.00 TIP3 O +ATOM 32731 H1 TIP3 2822 2.065 35.014 33.128 1.00 0.00 TIP3 H +ATOM 32732 H2 TIP3 2822 2.895 35.347 31.933 1.00 0.00 TIP3 H +ATOM 32733 OH2 TIP3 2823 7.716 34.862 31.810 1.00 0.00 TIP3 O +ATOM 32734 H1 TIP3 2823 7.138 35.277 31.150 1.00 0.00 TIP3 H +ATOM 32735 H2 TIP3 2823 7.473 35.293 32.630 1.00 0.00 TIP3 H +ATOM 32736 OH2 TIP3 2824 10.288 33.799 32.214 1.00 0.00 TIP3 O +ATOM 32737 H1 TIP3 2824 9.385 33.605 32.561 1.00 0.00 TIP3 H +ATOM 32738 H2 TIP3 2824 10.675 34.403 32.841 1.00 0.00 TIP3 H +ATOM 32739 OH2 TIP3 2825 12.406 35.167 33.104 1.00 0.00 TIP3 O +ATOM 32740 H1 TIP3 2825 12.560 36.109 32.856 1.00 0.00 TIP3 H +ATOM 32741 H2 TIP3 2825 12.723 34.702 32.284 1.00 0.00 TIP3 H +ATOM 32742 OH2 TIP3 2826 -0.038 33.875 30.592 1.00 0.00 TIP3 O +ATOM 32743 H1 TIP3 2826 -0.139 33.419 31.456 1.00 0.00 TIP3 H +ATOM 32744 H2 TIP3 2826 0.782 33.467 30.238 1.00 0.00 TIP3 H +ATOM 32745 OH2 TIP3 2827 2.017 32.604 29.277 1.00 0.00 TIP3 O +ATOM 32746 H1 TIP3 2827 1.866 31.668 29.519 1.00 0.00 TIP3 H +ATOM 32747 H2 TIP3 2827 2.893 32.770 29.680 1.00 0.00 TIP3 H +ATOM 32748 OH2 TIP3 2828 4.645 33.072 30.177 1.00 0.00 TIP3 O +ATOM 32749 H1 TIP3 2828 4.785 32.148 29.898 1.00 0.00 TIP3 H +ATOM 32750 H2 TIP3 2828 4.709 33.014 31.148 1.00 0.00 TIP3 H +ATOM 32751 OH2 TIP3 2829 8.140 18.810 29.342 1.00 0.00 TIP3 O +ATOM 32752 H1 TIP3 2829 7.371 18.252 29.549 1.00 0.00 TIP3 H +ATOM 32753 H2 TIP3 2829 8.578 18.262 28.686 1.00 0.00 TIP3 H +ATOM 32754 OH2 TIP3 2830 13.185 16.821 29.341 1.00 0.00 TIP3 O +ATOM 32755 H1 TIP3 2830 13.799 17.352 28.817 1.00 0.00 TIP3 H +ATOM 32756 H2 TIP3 2830 12.301 17.114 29.041 1.00 0.00 TIP3 H +ATOM 32757 OH2 TIP3 2831 0.421 17.350 27.154 1.00 0.00 TIP3 O +ATOM 32758 H1 TIP3 2831 -0.353 17.162 26.601 1.00 0.00 TIP3 H +ATOM 32759 H2 TIP3 2831 0.895 16.505 27.048 1.00 0.00 TIP3 H +ATOM 32760 OH2 TIP3 2832 4.851 17.244 26.883 1.00 0.00 TIP3 O +ATOM 32761 H1 TIP3 2832 5.734 17.648 26.744 1.00 0.00 TIP3 H +ATOM 32762 H2 TIP3 2832 4.936 17.099 27.836 1.00 0.00 TIP3 H +ATOM 32763 OH2 TIP3 2833 10.640 17.301 28.479 1.00 0.00 TIP3 O +ATOM 32764 H1 TIP3 2833 10.487 17.456 27.532 1.00 0.00 TIP3 H +ATOM 32765 H2 TIP3 2833 10.195 16.431 28.630 1.00 0.00 TIP3 H +ATOM 32766 OH2 TIP3 2834 12.171 17.238 24.223 1.00 0.00 TIP3 O +ATOM 32767 H1 TIP3 2834 11.433 17.866 24.063 1.00 0.00 TIP3 H +ATOM 32768 H2 TIP3 2834 11.532 16.529 24.374 1.00 0.00 TIP3 H +ATOM 32769 OH2 TIP3 2835 -0.942 33.371 23.820 1.00 0.00 TIP3 O +ATOM 32770 H1 TIP3 2835 -1.637 33.416 23.119 1.00 0.00 TIP3 H +ATOM 32771 H2 TIP3 2835 -0.911 34.332 23.975 1.00 0.00 TIP3 H +ATOM 32772 OH2 TIP3 2836 14.623 33.877 24.865 1.00 0.00 TIP3 O +ATOM 32773 H1 TIP3 2836 14.465 33.096 24.326 1.00 0.00 TIP3 H +ATOM 32774 H2 TIP3 2836 14.638 34.618 24.245 1.00 0.00 TIP3 H +ATOM 32775 OH2 TIP3 2837 0.323 17.857 36.582 1.00 0.00 TIP3 O +ATOM 32776 H1 TIP3 2837 -0.189 17.074 36.887 1.00 0.00 TIP3 H +ATOM 32777 H2 TIP3 2837 1.111 17.740 37.167 1.00 0.00 TIP3 H +ATOM 32778 OH2 TIP3 2838 2.320 17.295 38.144 1.00 0.00 TIP3 O +ATOM 32779 H1 TIP3 2838 3.229 16.937 38.100 1.00 0.00 TIP3 H +ATOM 32780 H2 TIP3 2838 1.909 16.529 38.613 1.00 0.00 TIP3 H +ATOM 32781 OH2 TIP3 2839 10.665 16.570 38.308 1.00 0.00 TIP3 O +ATOM 32782 H1 TIP3 2839 10.716 16.095 39.160 1.00 0.00 TIP3 H +ATOM 32783 H2 TIP3 2839 11.604 16.546 38.030 1.00 0.00 TIP3 H +ATOM 32784 OH2 TIP3 2840 13.913 32.636 36.971 1.00 0.00 TIP3 O +ATOM 32785 H1 TIP3 2840 13.116 32.503 36.412 1.00 0.00 TIP3 H +ATOM 32786 H2 TIP3 2840 13.809 33.584 37.192 1.00 0.00 TIP3 H +ATOM 32787 OH2 TIP3 2841 28.439 26.503 26.951 1.00 0.00 TIP3 O +ATOM 32788 H1 TIP3 2841 28.389 27.482 27.063 1.00 0.00 TIP3 H +ATOM 32789 H2 TIP3 2841 27.662 26.342 26.398 1.00 0.00 TIP3 H +ATOM 32790 OH2 TIP3 2842 27.293 25.695 30.447 1.00 0.00 TIP3 O +ATOM 32791 H1 TIP3 2842 27.222 25.091 31.196 1.00 0.00 TIP3 H +ATOM 32792 H2 TIP3 2842 26.828 25.238 29.727 1.00 0.00 TIP3 H +ATOM 32793 OH2 TIP3 2843 19.563 25.442 32.023 1.00 0.00 TIP3 O +ATOM 32794 H1 TIP3 2843 19.657 24.744 32.699 1.00 0.00 TIP3 H +ATOM 32795 H2 TIP3 2843 20.323 26.004 32.245 1.00 0.00 TIP3 H +ATOM 32796 OH2 TIP3 2844 30.560 28.482 28.708 1.00 0.00 TIP3 O +ATOM 32797 H1 TIP3 2844 30.431 27.872 29.432 1.00 0.00 TIP3 H +ATOM 32798 H2 TIP3 2844 30.975 29.259 29.145 1.00 0.00 TIP3 H +ATOM 32799 OH2 TIP3 2845 20.496 29.888 30.503 1.00 0.00 TIP3 O +ATOM 32800 H1 TIP3 2845 20.209 29.003 30.199 1.00 0.00 TIP3 H +ATOM 32801 H2 TIP3 2845 21.464 29.738 30.507 1.00 0.00 TIP3 H +ATOM 32802 OH2 TIP3 2846 17.129 23.391 26.008 1.00 0.00 TIP3 O +ATOM 32803 H1 TIP3 2846 16.716 24.271 25.948 1.00 0.00 TIP3 H +ATOM 32804 H2 TIP3 2846 16.577 22.860 25.417 1.00 0.00 TIP3 H +ATOM 32805 OH2 TIP3 2847 17.875 25.668 28.196 1.00 0.00 TIP3 O +ATOM 32806 H1 TIP3 2847 18.171 24.830 28.608 1.00 0.00 TIP3 H +ATOM 32807 H2 TIP3 2847 18.524 25.792 27.486 1.00 0.00 TIP3 H +ATOM 32808 OH2 TIP3 2848 28.026 33.898 29.047 1.00 0.00 TIP3 O +ATOM 32809 H1 TIP3 2848 28.639 33.208 28.676 1.00 0.00 TIP3 H +ATOM 32810 H2 TIP3 2848 27.752 33.442 29.845 1.00 0.00 TIP3 H +ATOM 32811 OH2 TIP3 2849 25.571 28.022 31.090 1.00 0.00 TIP3 O +ATOM 32812 H1 TIP3 2849 25.904 27.715 30.228 1.00 0.00 TIP3 H +ATOM 32813 H2 TIP3 2849 26.425 28.363 31.410 1.00 0.00 TIP3 H +ATOM 32814 OH2 TIP3 2850 34.172 19.864 31.605 1.00 0.00 TIP3 O +ATOM 32815 H1 TIP3 2850 34.386 20.398 32.405 1.00 0.00 TIP3 H +ATOM 32816 H2 TIP3 2850 34.810 20.236 30.979 1.00 0.00 TIP3 H +ATOM 32817 OH2 TIP3 2851 28.770 22.624 31.289 1.00 0.00 TIP3 O +ATOM 32818 H1 TIP3 2851 28.960 21.670 31.307 1.00 0.00 TIP3 H +ATOM 32819 H2 TIP3 2851 28.668 22.753 30.327 1.00 0.00 TIP3 H +ATOM 32820 OH2 TIP3 2852 21.870 20.710 28.452 1.00 0.00 TIP3 O +ATOM 32821 H1 TIP3 2852 22.014 21.538 27.954 1.00 0.00 TIP3 H +ATOM 32822 H2 TIP3 2852 21.506 20.142 27.743 1.00 0.00 TIP3 H +ATOM 32823 OH2 TIP3 2853 29.611 20.849 26.892 1.00 0.00 TIP3 O +ATOM 32824 H1 TIP3 2853 30.247 20.458 27.529 1.00 0.00 TIP3 H +ATOM 32825 H2 TIP3 2853 30.198 21.380 26.340 1.00 0.00 TIP3 H +ATOM 32826 OH2 TIP3 2854 18.506 23.168 29.190 1.00 0.00 TIP3 O +ATOM 32827 H1 TIP3 2854 19.143 22.607 29.666 1.00 0.00 TIP3 H +ATOM 32828 H2 TIP3 2854 18.609 22.810 28.292 1.00 0.00 TIP3 H +ATOM 32829 OH2 TIP3 2855 23.629 24.683 28.580 1.00 0.00 TIP3 O +ATOM 32830 H1 TIP3 2855 24.347 24.108 28.895 1.00 0.00 TIP3 H +ATOM 32831 H2 TIP3 2855 23.150 24.046 28.014 1.00 0.00 TIP3 H +ATOM 32832 OH2 TIP3 2856 34.570 21.207 33.916 1.00 0.00 TIP3 O +ATOM 32833 H1 TIP3 2856 34.037 22.019 33.793 1.00 0.00 TIP3 H +ATOM 32834 H2 TIP3 2856 34.773 21.245 34.875 1.00 0.00 TIP3 H +ATOM 32835 OH2 TIP3 2857 20.846 19.629 32.511 1.00 0.00 TIP3 O +ATOM 32836 H1 TIP3 2857 20.524 20.191 31.774 1.00 0.00 TIP3 H +ATOM 32837 H2 TIP3 2857 20.153 19.826 33.186 1.00 0.00 TIP3 H +ATOM 32838 OH2 TIP3 2858 28.272 29.053 25.758 1.00 0.00 TIP3 O +ATOM 32839 H1 TIP3 2858 27.656 28.864 25.054 1.00 0.00 TIP3 H +ATOM 32840 H2 TIP3 2858 27.886 29.848 26.204 1.00 0.00 TIP3 H +ATOM 32841 OH2 TIP3 2859 23.297 27.272 32.721 1.00 0.00 TIP3 O +ATOM 32842 H1 TIP3 2859 22.622 27.928 32.993 1.00 0.00 TIP3 H +ATOM 32843 H2 TIP3 2859 24.016 27.847 32.378 1.00 0.00 TIP3 H +ATOM 32844 OH2 TIP3 2860 31.429 20.178 28.851 1.00 0.00 TIP3 O +ATOM 32845 H1 TIP3 2860 31.206 19.376 29.337 1.00 0.00 TIP3 H +ATOM 32846 H2 TIP3 2860 32.125 20.574 29.406 1.00 0.00 TIP3 H +ATOM 32847 OH2 TIP3 2861 20.404 21.449 30.562 1.00 0.00 TIP3 O +ATOM 32848 H1 TIP3 2861 21.012 22.163 30.855 1.00 0.00 TIP3 H +ATOM 32849 H2 TIP3 2861 20.900 21.083 29.784 1.00 0.00 TIP3 H +ATOM 32850 OH2 TIP3 2862 21.767 29.292 33.552 1.00 0.00 TIP3 O +ATOM 32851 H1 TIP3 2862 21.707 30.209 33.227 1.00 0.00 TIP3 H +ATOM 32852 H2 TIP3 2862 20.886 29.192 33.993 1.00 0.00 TIP3 H +ATOM 32853 OH2 TIP3 2863 17.753 28.886 24.344 1.00 0.00 TIP3 O +ATOM 32854 H1 TIP3 2863 17.660 29.257 23.457 1.00 0.00 TIP3 H +ATOM 32855 H2 TIP3 2863 17.925 29.687 24.876 1.00 0.00 TIP3 H +ATOM 32856 OH2 TIP3 2864 31.369 30.646 31.527 1.00 0.00 TIP3 O +ATOM 32857 H1 TIP3 2864 30.426 30.666 31.269 1.00 0.00 TIP3 H +ATOM 32858 H2 TIP3 2864 31.725 31.253 30.838 1.00 0.00 TIP3 H +ATOM 32859 OH2 TIP3 2865 31.745 18.823 32.503 1.00 0.00 TIP3 O +ATOM 32860 H1 TIP3 2865 31.036 19.474 32.378 1.00 0.00 TIP3 H +ATOM 32861 H2 TIP3 2865 32.488 19.233 32.009 1.00 0.00 TIP3 H +ATOM 32862 OH2 TIP3 2866 24.693 16.966 29.977 1.00 0.00 TIP3 O +ATOM 32863 H1 TIP3 2866 24.565 16.008 29.868 1.00 0.00 TIP3 H +ATOM 32864 H2 TIP3 2866 23.814 17.262 30.290 1.00 0.00 TIP3 H +ATOM 32865 OH2 TIP3 2867 29.592 32.347 27.666 1.00 0.00 TIP3 O +ATOM 32866 H1 TIP3 2867 30.072 31.586 27.289 1.00 0.00 TIP3 H +ATOM 32867 H2 TIP3 2867 30.238 33.040 27.436 1.00 0.00 TIP3 H +ATOM 32868 OH2 TIP3 2868 30.963 30.226 26.158 1.00 0.00 TIP3 O +ATOM 32869 H1 TIP3 2868 30.550 29.524 25.639 1.00 0.00 TIP3 H +ATOM 32870 H2 TIP3 2868 30.981 29.820 27.048 1.00 0.00 TIP3 H +ATOM 32871 OH2 TIP3 2869 32.516 28.884 34.711 1.00 0.00 TIP3 O +ATOM 32872 H1 TIP3 2869 32.661 28.230 33.990 1.00 0.00 TIP3 H +ATOM 32873 H2 TIP3 2869 32.752 29.711 34.241 1.00 0.00 TIP3 H +ATOM 32874 OH2 TIP3 2870 27.034 25.734 24.457 1.00 0.00 TIP3 O +ATOM 32875 H1 TIP3 2870 26.357 26.330 24.133 1.00 0.00 TIP3 H +ATOM 32876 H2 TIP3 2870 27.751 25.814 23.799 1.00 0.00 TIP3 H +ATOM 32877 OH2 TIP3 2871 27.110 24.250 21.615 1.00 0.00 TIP3 O +ATOM 32878 H1 TIP3 2871 27.900 24.315 22.169 1.00 0.00 TIP3 H +ATOM 32879 H2 TIP3 2871 27.430 23.575 20.987 1.00 0.00 TIP3 H +ATOM 32880 OH2 TIP3 2872 34.416 25.180 32.699 1.00 0.00 TIP3 O +ATOM 32881 H1 TIP3 2872 33.795 25.937 32.763 1.00 0.00 TIP3 H +ATOM 32882 H2 TIP3 2872 34.958 25.485 31.951 1.00 0.00 TIP3 H +ATOM 32883 OH2 TIP3 2873 30.479 25.847 25.367 1.00 0.00 TIP3 O +ATOM 32884 H1 TIP3 2873 29.807 26.232 25.989 1.00 0.00 TIP3 H +ATOM 32885 H2 TIP3 2873 30.998 25.301 25.985 1.00 0.00 TIP3 H +ATOM 32886 OH2 TIP3 2874 30.433 24.125 34.545 1.00 0.00 TIP3 O +ATOM 32887 H1 TIP3 2874 30.405 24.958 35.041 1.00 0.00 TIP3 H +ATOM 32888 H2 TIP3 2874 29.807 24.381 33.836 1.00 0.00 TIP3 H +ATOM 32889 OH2 TIP3 2875 22.037 26.595 27.311 1.00 0.00 TIP3 O +ATOM 32890 H1 TIP3 2875 21.788 26.222 26.433 1.00 0.00 TIP3 H +ATOM 32891 H2 TIP3 2875 22.708 25.958 27.650 1.00 0.00 TIP3 H +ATOM 32892 OH2 TIP3 2876 23.336 29.955 30.072 1.00 0.00 TIP3 O +ATOM 32893 H1 TIP3 2876 23.428 29.546 29.195 1.00 0.00 TIP3 H +ATOM 32894 H2 TIP3 2876 24.197 29.679 30.445 1.00 0.00 TIP3 H +ATOM 32895 OH2 TIP3 2877 22.395 25.361 31.006 1.00 0.00 TIP3 O +ATOM 32896 H1 TIP3 2877 22.925 25.427 30.186 1.00 0.00 TIP3 H +ATOM 32897 H2 TIP3 2877 22.825 26.028 31.589 1.00 0.00 TIP3 H +ATOM 32898 OH2 TIP3 2878 28.810 30.980 31.702 1.00 0.00 TIP3 O +ATOM 32899 H1 TIP3 2878 28.551 31.590 32.390 1.00 0.00 TIP3 H +ATOM 32900 H2 TIP3 2878 28.591 30.101 32.075 1.00 0.00 TIP3 H +ATOM 32901 OH2 TIP3 2879 23.371 29.797 35.686 1.00 0.00 TIP3 O +ATOM 32902 H1 TIP3 2879 22.914 30.507 36.186 1.00 0.00 TIP3 H +ATOM 32903 H2 TIP3 2879 22.715 29.583 34.979 1.00 0.00 TIP3 H +ATOM 32904 OH2 TIP3 2880 29.370 25.169 23.043 1.00 0.00 TIP3 O +ATOM 32905 H1 TIP3 2880 29.865 25.374 23.889 1.00 0.00 TIP3 H +ATOM 32906 H2 TIP3 2880 29.776 25.752 22.393 1.00 0.00 TIP3 H +ATOM 32907 OH2 TIP3 2881 20.337 25.957 34.773 1.00 0.00 TIP3 O +ATOM 32908 H1 TIP3 2881 20.413 26.600 35.499 1.00 0.00 TIP3 H +ATOM 32909 H2 TIP3 2881 19.376 26.008 34.635 1.00 0.00 TIP3 H +ATOM 32910 OH2 TIP3 2882 27.142 32.060 26.335 1.00 0.00 TIP3 O +ATOM 32911 H1 TIP3 2882 27.425 32.013 27.268 1.00 0.00 TIP3 H +ATOM 32912 H2 TIP3 2882 26.427 32.695 26.356 1.00 0.00 TIP3 H +ATOM 32913 OH2 TIP3 2883 21.631 31.801 36.404 1.00 0.00 TIP3 O +ATOM 32914 H1 TIP3 2883 21.553 31.731 35.433 1.00 0.00 TIP3 H +ATOM 32915 H2 TIP3 2883 20.703 31.671 36.684 1.00 0.00 TIP3 H +ATOM 32916 OH2 TIP3 2884 33.096 16.873 23.048 1.00 0.00 TIP3 O +ATOM 32917 H1 TIP3 2884 32.128 16.960 23.186 1.00 0.00 TIP3 H +ATOM 32918 H2 TIP3 2884 33.280 17.713 22.586 1.00 0.00 TIP3 H +ATOM 32919 OH2 TIP3 2885 21.054 25.576 24.904 1.00 0.00 TIP3 O +ATOM 32920 H1 TIP3 2885 20.745 26.392 24.456 1.00 0.00 TIP3 H +ATOM 32921 H2 TIP3 2885 20.345 24.954 24.738 1.00 0.00 TIP3 H +ATOM 32922 OH2 TIP3 2886 34.248 31.315 21.384 1.00 0.00 TIP3 O +ATOM 32923 H1 TIP3 2886 34.494 32.247 21.531 1.00 0.00 TIP3 H +ATOM 32924 H2 TIP3 2886 35.109 30.872 21.289 1.00 0.00 TIP3 H +ATOM 32925 OH2 TIP3 2887 17.146 28.072 33.880 1.00 0.00 TIP3 O +ATOM 32926 H1 TIP3 2887 16.713 27.983 33.010 1.00 0.00 TIP3 H +ATOM 32927 H2 TIP3 2887 17.265 27.121 34.083 1.00 0.00 TIP3 H +ATOM 32928 OH2 TIP3 2888 16.916 30.808 30.605 1.00 0.00 TIP3 O +ATOM 32929 H1 TIP3 2888 17.877 30.693 30.577 1.00 0.00 TIP3 H +ATOM 32930 H2 TIP3 2888 16.837 31.630 31.103 1.00 0.00 TIP3 H +ATOM 32931 OH2 TIP3 2889 35.143 31.568 36.358 1.00 0.00 TIP3 O +ATOM 32932 H1 TIP3 2889 35.048 30.607 36.268 1.00 0.00 TIP3 H +ATOM 32933 H2 TIP3 2889 34.256 31.770 36.723 1.00 0.00 TIP3 H +ATOM 32934 OH2 TIP3 2890 26.093 31.033 35.157 1.00 0.00 TIP3 O +ATOM 32935 H1 TIP3 2890 26.156 31.873 35.674 1.00 0.00 TIP3 H +ATOM 32936 H2 TIP3 2890 25.213 30.682 35.397 1.00 0.00 TIP3 H +ATOM 32937 OH2 TIP3 2891 26.480 34.762 24.928 1.00 0.00 TIP3 O +ATOM 32938 H1 TIP3 2891 26.498 34.716 23.952 1.00 0.00 TIP3 H +ATOM 32939 H2 TIP3 2891 26.591 35.718 25.113 1.00 0.00 TIP3 H +ATOM 32940 OH2 TIP3 2892 20.202 33.669 26.804 1.00 0.00 TIP3 O +ATOM 32941 H1 TIP3 2892 20.352 33.258 27.687 1.00 0.00 TIP3 H +ATOM 32942 H2 TIP3 2892 19.361 33.249 26.557 1.00 0.00 TIP3 H +ATOM 32943 OH2 TIP3 2893 29.617 34.010 21.904 1.00 0.00 TIP3 O +ATOM 32944 H1 TIP3 2893 29.923 33.197 21.519 1.00 0.00 TIP3 H +ATOM 32945 H2 TIP3 2893 29.653 33.812 22.862 1.00 0.00 TIP3 H +ATOM 32946 OH2 TIP3 2894 29.317 33.824 24.814 1.00 0.00 TIP3 O +ATOM 32947 H1 TIP3 2894 28.352 33.944 24.912 1.00 0.00 TIP3 H +ATOM 32948 H2 TIP3 2894 29.475 33.091 25.420 1.00 0.00 TIP3 H +ATOM 32949 OH2 TIP3 2895 32.130 22.908 36.815 1.00 0.00 TIP3 O +ATOM 32950 H1 TIP3 2895 31.770 23.378 36.047 1.00 0.00 TIP3 H +ATOM 32951 H2 TIP3 2895 32.262 22.016 36.457 1.00 0.00 TIP3 H +ATOM 32952 OH2 TIP3 2896 19.458 29.361 34.792 1.00 0.00 TIP3 O +ATOM 32953 H1 TIP3 2896 19.651 29.010 35.692 1.00 0.00 TIP3 H +ATOM 32954 H2 TIP3 2896 18.578 28.986 34.576 1.00 0.00 TIP3 H +ATOM 32955 OH2 TIP3 2897 22.148 17.903 30.667 1.00 0.00 TIP3 O +ATOM 32956 H1 TIP3 2897 21.239 17.739 30.339 1.00 0.00 TIP3 H +ATOM 32957 H2 TIP3 2897 21.971 18.659 31.249 1.00 0.00 TIP3 H +ATOM 32958 OH2 TIP3 2898 26.798 17.513 34.062 1.00 0.00 TIP3 O +ATOM 32959 H1 TIP3 2898 27.174 17.066 34.844 1.00 0.00 TIP3 H +ATOM 32960 H2 TIP3 2898 25.825 17.423 34.208 1.00 0.00 TIP3 H +ATOM 32961 OH2 TIP3 2899 29.995 21.394 34.897 1.00 0.00 TIP3 O +ATOM 32962 H1 TIP3 2899 29.511 21.164 35.729 1.00 0.00 TIP3 H +ATOM 32963 H2 TIP3 2899 29.857 22.347 34.785 1.00 0.00 TIP3 H +ATOM 32964 OH2 TIP3 2900 22.237 22.853 31.998 1.00 0.00 TIP3 O +ATOM 32965 H1 TIP3 2900 21.498 22.856 32.635 1.00 0.00 TIP3 H +ATOM 32966 H2 TIP3 2900 22.183 23.750 31.599 1.00 0.00 TIP3 H +ATOM 32967 OH2 TIP3 2901 22.196 22.907 26.853 1.00 0.00 TIP3 O +ATOM 32968 H1 TIP3 2901 21.250 22.679 26.733 1.00 0.00 TIP3 H +ATOM 32969 H2 TIP3 2901 22.556 22.641 25.983 1.00 0.00 TIP3 H +ATOM 32970 OH2 TIP3 2902 27.694 23.435 25.592 1.00 0.00 TIP3 O +ATOM 32971 H1 TIP3 2902 27.347 24.281 25.236 1.00 0.00 TIP3 H +ATOM 32972 H2 TIP3 2902 28.407 23.230 24.958 1.00 0.00 TIP3 H +ATOM 32973 OH2 TIP3 2903 26.738 23.671 37.039 1.00 0.00 TIP3 O +ATOM 32974 H1 TIP3 2903 26.266 22.862 37.341 1.00 0.00 TIP3 H +ATOM 32975 H2 TIP3 2903 27.589 23.582 37.506 1.00 0.00 TIP3 H +ATOM 32976 OH2 TIP3 2904 28.728 22.948 28.485 1.00 0.00 TIP3 O +ATOM 32977 H1 TIP3 2904 28.438 23.525 27.757 1.00 0.00 TIP3 H +ATOM 32978 H2 TIP3 2904 28.827 22.105 28.005 1.00 0.00 TIP3 H +ATOM 32979 OH2 TIP3 2905 19.838 23.011 33.635 1.00 0.00 TIP3 O +ATOM 32980 H1 TIP3 2905 19.992 23.470 34.479 1.00 0.00 TIP3 H +ATOM 32981 H2 TIP3 2905 19.406 22.192 33.919 1.00 0.00 TIP3 H +ATOM 32982 OH2 TIP3 2906 16.552 20.266 27.652 1.00 0.00 TIP3 O +ATOM 32983 H1 TIP3 2906 17.187 20.122 28.381 1.00 0.00 TIP3 H +ATOM 32984 H2 TIP3 2906 16.926 19.774 26.919 1.00 0.00 TIP3 H +ATOM 32985 OH2 TIP3 2907 17.757 20.871 22.954 1.00 0.00 TIP3 O +ATOM 32986 H1 TIP3 2907 18.300 21.494 22.438 1.00 0.00 TIP3 H +ATOM 32987 H2 TIP3 2907 17.110 21.500 23.334 1.00 0.00 TIP3 H +ATOM 32988 OH2 TIP3 2908 27.913 24.510 32.971 1.00 0.00 TIP3 O +ATOM 32989 H1 TIP3 2908 28.328 23.811 32.416 1.00 0.00 TIP3 H +ATOM 32990 H2 TIP3 2908 27.435 23.992 33.647 1.00 0.00 TIP3 H +ATOM 32991 OH2 TIP3 2909 24.754 20.605 27.885 1.00 0.00 TIP3 O +ATOM 32992 H1 TIP3 2909 23.818 20.481 28.125 1.00 0.00 TIP3 H +ATOM 32993 H2 TIP3 2909 25.220 20.273 28.668 1.00 0.00 TIP3 H +ATOM 32994 OH2 TIP3 2910 19.568 22.045 26.740 1.00 0.00 TIP3 O +ATOM 32995 H1 TIP3 2910 18.697 22.232 26.334 1.00 0.00 TIP3 H +ATOM 32996 H2 TIP3 2910 19.818 21.195 26.331 1.00 0.00 TIP3 H +ATOM 32997 OH2 TIP3 2911 23.136 22.133 24.348 1.00 0.00 TIP3 O +ATOM 32998 H1 TIP3 2911 24.104 22.141 24.517 1.00 0.00 TIP3 H +ATOM 32999 H2 TIP3 2911 22.980 22.833 23.711 1.00 0.00 TIP3 H +ATOM 33000 OH2 TIP3 2912 29.148 19.766 31.049 1.00 0.00 TIP3 O +ATOM 33001 H1 TIP3 2912 28.486 19.771 31.777 1.00 0.00 TIP3 H +ATOM 33002 H2 TIP3 2912 28.644 19.423 30.294 1.00 0.00 TIP3 H +ATOM 33003 OH2 TIP3 2913 32.353 35.369 37.403 1.00 0.00 TIP3 O +ATOM 33004 H1 TIP3 2913 32.584 35.733 36.530 1.00 0.00 TIP3 H +ATOM 33005 H2 TIP3 2913 33.052 35.763 37.948 1.00 0.00 TIP3 H +ATOM 33006 OH2 TIP3 2914 19.995 27.900 36.995 1.00 0.00 TIP3 O +ATOM 33007 H1 TIP3 2914 20.735 28.101 37.593 1.00 0.00 TIP3 H +ATOM 33008 H2 TIP3 2914 19.242 27.890 37.626 1.00 0.00 TIP3 H +ATOM 33009 OH2 TIP3 2915 26.002 23.268 29.736 1.00 0.00 TIP3 O +ATOM 33010 H1 TIP3 2915 26.635 22.751 29.223 1.00 0.00 TIP3 H +ATOM 33011 H2 TIP3 2915 25.864 22.714 30.515 1.00 0.00 TIP3 H +ATOM 33012 OH2 TIP3 2916 21.018 19.419 26.150 1.00 0.00 TIP3 O +ATOM 33013 H1 TIP3 2916 20.709 18.499 26.187 1.00 0.00 TIP3 H +ATOM 33014 H2 TIP3 2916 21.828 19.311 25.627 1.00 0.00 TIP3 H +ATOM 33015 OH2 TIP3 2917 24.644 21.580 32.166 1.00 0.00 TIP3 O +ATOM 33016 H1 TIP3 2917 23.830 22.120 32.254 1.00 0.00 TIP3 H +ATOM 33017 H2 TIP3 2917 25.229 21.956 32.850 1.00 0.00 TIP3 H +ATOM 33018 OH2 TIP3 2918 32.490 27.014 32.663 1.00 0.00 TIP3 O +ATOM 33019 H1 TIP3 2918 33.005 27.549 32.018 1.00 0.00 TIP3 H +ATOM 33020 H2 TIP3 2918 31.614 27.047 32.222 1.00 0.00 TIP3 H +ATOM 33021 OH2 TIP3 2919 29.020 20.560 22.179 1.00 0.00 TIP3 O +ATOM 33022 H1 TIP3 2919 28.198 20.729 21.705 1.00 0.00 TIP3 H +ATOM 33023 H2 TIP3 2919 29.371 21.459 22.284 1.00 0.00 TIP3 H +ATOM 33024 OH2 TIP3 2920 26.733 28.120 35.102 1.00 0.00 TIP3 O +ATOM 33025 H1 TIP3 2920 26.385 27.653 35.869 1.00 0.00 TIP3 H +ATOM 33026 H2 TIP3 2920 26.437 29.024 35.248 1.00 0.00 TIP3 H +ATOM 33027 OH2 TIP3 2921 29.814 22.580 23.748 1.00 0.00 TIP3 O +ATOM 33028 H1 TIP3 2921 30.713 22.450 24.106 1.00 0.00 TIP3 H +ATOM 33029 H2 TIP3 2921 29.866 23.367 23.174 1.00 0.00 TIP3 H +ATOM 33030 OH2 TIP3 2922 20.371 27.235 29.649 1.00 0.00 TIP3 O +ATOM 33031 H1 TIP3 2922 21.003 27.121 28.911 1.00 0.00 TIP3 H +ATOM 33032 H2 TIP3 2922 20.432 26.390 30.128 1.00 0.00 TIP3 H +ATOM 33033 OH2 TIP3 2923 27.350 29.271 23.016 1.00 0.00 TIP3 O +ATOM 33034 H1 TIP3 2923 26.979 30.154 23.230 1.00 0.00 TIP3 H +ATOM 33035 H2 TIP3 2923 26.602 28.689 23.085 1.00 0.00 TIP3 H +ATOM 33036 OH2 TIP3 2924 17.360 25.579 34.941 1.00 0.00 TIP3 O +ATOM 33037 H1 TIP3 2924 17.482 25.128 35.801 1.00 0.00 TIP3 H +ATOM 33038 H2 TIP3 2924 16.721 25.002 34.482 1.00 0.00 TIP3 H +ATOM 33039 OH2 TIP3 2925 24.367 25.183 37.064 1.00 0.00 TIP3 O +ATOM 33040 H1 TIP3 2925 24.011 24.810 36.242 1.00 0.00 TIP3 H +ATOM 33041 H2 TIP3 2925 25.274 24.817 37.060 1.00 0.00 TIP3 H +ATOM 33042 OH2 TIP3 2926 29.074 30.522 35.083 1.00 0.00 TIP3 O +ATOM 33043 H1 TIP3 2926 28.150 30.680 34.828 1.00 0.00 TIP3 H +ATOM 33044 H2 TIP3 2926 29.018 30.821 36.012 1.00 0.00 TIP3 H +ATOM 33045 OH2 TIP3 2927 34.589 22.664 23.505 1.00 0.00 TIP3 O +ATOM 33046 H1 TIP3 2927 34.134 22.349 22.710 1.00 0.00 TIP3 H +ATOM 33047 H2 TIP3 2927 34.823 23.585 23.283 1.00 0.00 TIP3 H +ATOM 33048 OH2 TIP3 2928 34.687 28.539 36.236 1.00 0.00 TIP3 O +ATOM 33049 H1 TIP3 2928 33.802 28.765 35.868 1.00 0.00 TIP3 H +ATOM 33050 H2 TIP3 2928 35.221 28.458 35.414 1.00 0.00 TIP3 H +ATOM 33051 OH2 TIP3 2929 32.860 31.514 23.724 1.00 0.00 TIP3 O +ATOM 33052 H1 TIP3 2929 32.676 30.716 24.257 1.00 0.00 TIP3 H +ATOM 33053 H2 TIP3 2929 33.356 31.188 22.949 1.00 0.00 TIP3 H +ATOM 33054 OH2 TIP3 2930 30.233 26.263 31.020 1.00 0.00 TIP3 O +ATOM 33055 H1 TIP3 2930 29.294 26.209 30.763 1.00 0.00 TIP3 H +ATOM 33056 H2 TIP3 2930 30.633 25.591 30.438 1.00 0.00 TIP3 H +ATOM 33057 OH2 TIP3 2931 22.676 30.662 27.091 1.00 0.00 TIP3 O +ATOM 33058 H1 TIP3 2931 23.226 31.439 26.889 1.00 0.00 TIP3 H +ATOM 33059 H2 TIP3 2931 21.832 30.921 26.713 1.00 0.00 TIP3 H +ATOM 33060 OH2 TIP3 2932 18.567 25.488 21.616 1.00 0.00 TIP3 O +ATOM 33061 H1 TIP3 2932 19.044 26.218 22.028 1.00 0.00 TIP3 H +ATOM 33062 H2 TIP3 2932 17.642 25.691 21.863 1.00 0.00 TIP3 H +ATOM 33063 OH2 TIP3 2933 24.052 28.330 26.490 1.00 0.00 TIP3 O +ATOM 33064 H1 TIP3 2933 23.840 29.257 26.699 1.00 0.00 TIP3 H +ATOM 33065 H2 TIP3 2933 23.445 27.847 27.072 1.00 0.00 TIP3 H +ATOM 33066 OH2 TIP3 2934 24.565 32.565 33.059 1.00 0.00 TIP3 O +ATOM 33067 H1 TIP3 2934 25.094 33.279 32.666 1.00 0.00 TIP3 H +ATOM 33068 H2 TIP3 2934 25.227 32.148 33.636 1.00 0.00 TIP3 H +ATOM 33069 OH2 TIP3 2935 22.841 33.335 26.195 1.00 0.00 TIP3 O +ATOM 33070 H1 TIP3 2935 21.867 33.455 26.246 1.00 0.00 TIP3 H +ATOM 33071 H2 TIP3 2935 23.193 34.229 26.376 1.00 0.00 TIP3 H +ATOM 33072 OH2 TIP3 2936 28.114 28.506 32.595 1.00 0.00 TIP3 O +ATOM 33073 H1 TIP3 2936 27.795 28.289 33.493 1.00 0.00 TIP3 H +ATOM 33074 H2 TIP3 2936 28.712 27.779 32.369 1.00 0.00 TIP3 H +ATOM 33075 OH2 TIP3 2937 30.951 33.083 35.058 1.00 0.00 TIP3 O +ATOM 33076 H1 TIP3 2937 30.237 32.595 34.605 1.00 0.00 TIP3 H +ATOM 33077 H2 TIP3 2937 31.115 33.779 34.387 1.00 0.00 TIP3 H +ATOM 33078 OH2 TIP3 2938 34.867 33.960 21.892 1.00 0.00 TIP3 O +ATOM 33079 H1 TIP3 2938 35.598 34.564 21.729 1.00 0.00 TIP3 H +ATOM 33080 H2 TIP3 2938 34.186 34.520 22.287 1.00 0.00 TIP3 H +ATOM 33081 OH2 TIP3 2939 18.967 20.275 34.383 1.00 0.00 TIP3 O +ATOM 33082 H1 TIP3 2939 18.088 20.668 34.500 1.00 0.00 TIP3 H +ATOM 33083 H2 TIP3 2939 18.905 19.482 34.943 1.00 0.00 TIP3 H +ATOM 33084 OH2 TIP3 2940 31.223 28.138 23.877 1.00 0.00 TIP3 O +ATOM 33085 H1 TIP3 2940 30.975 27.451 24.519 1.00 0.00 TIP3 H +ATOM 33086 H2 TIP3 2940 32.163 28.267 24.105 1.00 0.00 TIP3 H +ATOM 33087 OH2 TIP3 2941 18.589 32.092 32.884 1.00 0.00 TIP3 O +ATOM 33088 H1 TIP3 2941 18.963 31.201 32.892 1.00 0.00 TIP3 H +ATOM 33089 H2 TIP3 2941 18.865 32.428 33.746 1.00 0.00 TIP3 H +ATOM 33090 OH2 TIP3 2942 23.348 30.148 22.623 1.00 0.00 TIP3 O +ATOM 33091 H1 TIP3 2942 23.676 29.784 23.443 1.00 0.00 TIP3 H +ATOM 33092 H2 TIP3 2942 23.378 31.114 22.820 1.00 0.00 TIP3 H +ATOM 33093 OH2 TIP3 2943 19.936 27.483 23.161 1.00 0.00 TIP3 O +ATOM 33094 H1 TIP3 2943 19.197 27.833 23.690 1.00 0.00 TIP3 H +ATOM 33095 H2 TIP3 2943 20.315 28.316 22.804 1.00 0.00 TIP3 H +ATOM 33096 OH2 TIP3 2944 27.751 20.109 33.434 1.00 0.00 TIP3 O +ATOM 33097 H1 TIP3 2944 28.437 20.212 34.105 1.00 0.00 TIP3 H +ATOM 33098 H2 TIP3 2944 27.358 19.249 33.685 1.00 0.00 TIP3 H +ATOM 33099 OH2 TIP3 2945 28.446 19.722 24.671 1.00 0.00 TIP3 O +ATOM 33100 H1 TIP3 2945 28.661 20.092 23.787 1.00 0.00 TIP3 H +ATOM 33101 H2 TIP3 2945 29.079 20.183 25.222 1.00 0.00 TIP3 H +ATOM 33102 OH2 TIP3 2946 26.131 31.801 23.252 1.00 0.00 TIP3 O +ATOM 33103 H1 TIP3 2946 25.336 32.351 23.409 1.00 0.00 TIP3 H +ATOM 33104 H2 TIP3 2946 26.672 32.386 22.697 1.00 0.00 TIP3 H +ATOM 33105 OH2 TIP3 2947 25.637 21.493 25.301 1.00 0.00 TIP3 O +ATOM 33106 H1 TIP3 2947 26.478 21.992 25.351 1.00 0.00 TIP3 H +ATOM 33107 H2 TIP3 2947 25.418 21.287 26.234 1.00 0.00 TIP3 H +ATOM 33108 OH2 TIP3 2948 26.331 22.490 34.493 1.00 0.00 TIP3 O +ATOM 33109 H1 TIP3 2948 26.345 22.983 35.340 1.00 0.00 TIP3 H +ATOM 33110 H2 TIP3 2948 26.946 21.757 34.619 1.00 0.00 TIP3 H +ATOM 33111 OH2 TIP3 2949 26.472 18.542 26.197 1.00 0.00 TIP3 O +ATOM 33112 H1 TIP3 2949 26.235 19.189 26.867 1.00 0.00 TIP3 H +ATOM 33113 H2 TIP3 2949 27.239 18.986 25.754 1.00 0.00 TIP3 H +ATOM 33114 OH2 TIP3 2950 23.577 32.848 23.498 1.00 0.00 TIP3 O +ATOM 33115 H1 TIP3 2950 23.656 33.612 22.871 1.00 0.00 TIP3 H +ATOM 33116 H2 TIP3 2950 23.291 33.271 24.327 1.00 0.00 TIP3 H +ATOM 33117 OH2 TIP3 2951 22.154 19.646 22.953 1.00 0.00 TIP3 O +ATOM 33118 H1 TIP3 2951 22.156 20.511 23.370 1.00 0.00 TIP3 H +ATOM 33119 H2 TIP3 2951 23.055 19.354 23.195 1.00 0.00 TIP3 H +ATOM 33120 OH2 TIP3 2952 32.382 20.317 35.409 1.00 0.00 TIP3 O +ATOM 33121 H1 TIP3 2952 31.472 20.664 35.250 1.00 0.00 TIP3 H +ATOM 33122 H2 TIP3 2952 32.756 20.323 34.508 1.00 0.00 TIP3 H +ATOM 33123 OH2 TIP3 2953 31.005 24.120 29.422 1.00 0.00 TIP3 O +ATOM 33124 H1 TIP3 2953 30.210 23.640 29.123 1.00 0.00 TIP3 H +ATOM 33125 H2 TIP3 2953 31.538 23.428 29.880 1.00 0.00 TIP3 H +ATOM 33126 OH2 TIP3 2954 20.513 29.957 22.065 1.00 0.00 TIP3 O +ATOM 33127 H1 TIP3 2954 21.044 30.743 22.284 1.00 0.00 TIP3 H +ATOM 33128 H2 TIP3 2954 20.890 29.785 21.193 1.00 0.00 TIP3 H +ATOM 33129 OH2 TIP3 2955 18.766 22.691 21.172 1.00 0.00 TIP3 O +ATOM 33130 H1 TIP3 2955 18.819 23.664 21.296 1.00 0.00 TIP3 H +ATOM 33131 H2 TIP3 2955 17.922 22.586 20.721 1.00 0.00 TIP3 H +ATOM 33132 OH2 TIP3 2956 32.087 33.490 31.103 1.00 0.00 TIP3 O +ATOM 33133 H1 TIP3 2956 32.039 34.028 30.289 1.00 0.00 TIP3 H +ATOM 33134 H2 TIP3 2956 33.058 33.388 31.167 1.00 0.00 TIP3 H +ATOM 33135 OH2 TIP3 2957 19.574 17.504 29.867 1.00 0.00 TIP3 O +ATOM 33136 H1 TIP3 2957 19.401 17.481 28.902 1.00 0.00 TIP3 H +ATOM 33137 H2 TIP3 2957 19.175 16.644 30.148 1.00 0.00 TIP3 H +ATOM 33138 OH2 TIP3 2958 18.542 31.397 25.987 1.00 0.00 TIP3 O +ATOM 33139 H1 TIP3 2958 17.702 31.875 25.987 1.00 0.00 TIP3 H +ATOM 33140 H2 TIP3 2958 19.006 31.856 25.279 1.00 0.00 TIP3 H +ATOM 33141 OH2 TIP3 2959 17.729 34.052 37.265 1.00 0.00 TIP3 O +ATOM 33142 H1 TIP3 2959 18.346 33.892 38.007 1.00 0.00 TIP3 H +ATOM 33143 H2 TIP3 2959 17.365 33.165 37.111 1.00 0.00 TIP3 H +ATOM 33144 OH2 TIP3 2960 22.446 32.994 38.878 1.00 0.00 TIP3 O +ATOM 33145 H1 TIP3 2960 23.201 32.500 39.226 1.00 0.00 TIP3 H +ATOM 33146 H2 TIP3 2960 22.417 32.702 37.947 1.00 0.00 TIP3 H +ATOM 33147 OH2 TIP3 2961 28.897 31.389 37.674 1.00 0.00 TIP3 O +ATOM 33148 H1 TIP3 2961 28.597 30.497 37.952 1.00 0.00 TIP3 H +ATOM 33149 H2 TIP3 2961 29.694 31.505 38.232 1.00 0.00 TIP3 H +ATOM 33150 OH2 TIP3 2962 17.639 27.826 38.288 1.00 0.00 TIP3 O +ATOM 33151 H1 TIP3 2962 17.814 26.894 38.053 1.00 0.00 TIP3 H +ATOM 33152 H2 TIP3 2962 16.910 28.046 37.690 1.00 0.00 TIP3 H +ATOM 33153 OH2 TIP3 2963 24.399 27.860 37.645 1.00 0.00 TIP3 O +ATOM 33154 H1 TIP3 2963 24.042 28.164 36.787 1.00 0.00 TIP3 H +ATOM 33155 H2 TIP3 2963 24.438 26.878 37.546 1.00 0.00 TIP3 H +ATOM 33156 OH2 TIP3 2964 30.057 27.693 35.076 1.00 0.00 TIP3 O +ATOM 33157 H1 TIP3 2964 30.884 28.225 35.056 1.00 0.00 TIP3 H +ATOM 33158 H2 TIP3 2964 29.396 28.404 35.069 1.00 0.00 TIP3 H +ATOM 33159 OH2 TIP3 2965 18.549 25.066 37.656 1.00 0.00 TIP3 O +ATOM 33160 H1 TIP3 2965 19.051 24.251 37.560 1.00 0.00 TIP3 H +ATOM 33161 H2 TIP3 2965 18.401 25.099 38.621 1.00 0.00 TIP3 H +ATOM 33162 OH2 TIP3 2966 22.499 23.990 34.946 1.00 0.00 TIP3 O +ATOM 33163 H1 TIP3 2966 21.911 24.700 35.251 1.00 0.00 TIP3 H +ATOM 33164 H2 TIP3 2966 22.920 24.406 34.179 1.00 0.00 TIP3 H +ATOM 33165 OH2 TIP3 2967 27.586 26.607 38.388 1.00 0.00 TIP3 O +ATOM 33166 H1 TIP3 2967 28.525 26.529 38.182 1.00 0.00 TIP3 H +ATOM 33167 H2 TIP3 2967 27.417 25.806 38.917 1.00 0.00 TIP3 H +ATOM 33168 OH2 TIP3 2968 22.961 21.336 36.029 1.00 0.00 TIP3 O +ATOM 33169 H1 TIP3 2968 23.024 20.672 35.319 1.00 0.00 TIP3 H +ATOM 33170 H2 TIP3 2968 22.815 22.175 35.538 1.00 0.00 TIP3 H +ATOM 33171 OH2 TIP3 2969 23.311 19.768 33.639 1.00 0.00 TIP3 O +ATOM 33172 H1 TIP3 2969 23.805 20.248 32.932 1.00 0.00 TIP3 H +ATOM 33173 H2 TIP3 2969 22.413 19.701 33.238 1.00 0.00 TIP3 H +ATOM 33174 OH2 TIP3 2970 24.848 25.307 33.856 1.00 0.00 TIP3 O +ATOM 33175 H1 TIP3 2970 25.610 25.142 33.288 1.00 0.00 TIP3 H +ATOM 33176 H2 TIP3 2970 24.453 26.120 33.501 1.00 0.00 TIP3 H +ATOM 33177 OH2 TIP3 2971 29.245 23.061 38.639 1.00 0.00 TIP3 O +ATOM 33178 H1 TIP3 2971 29.375 22.120 38.900 1.00 0.00 TIP3 H +ATOM 33179 H2 TIP3 2971 30.102 23.439 38.877 1.00 0.00 TIP3 H +ATOM 33180 OH2 TIP3 2972 30.586 25.846 37.050 1.00 0.00 TIP3 O +ATOM 33181 H1 TIP3 2972 30.328 26.524 36.391 1.00 0.00 TIP3 H +ATOM 33182 H2 TIP3 2972 31.538 25.798 36.825 1.00 0.00 TIP3 H +ATOM 33183 OH2 TIP3 2973 21.529 22.950 37.580 1.00 0.00 TIP3 O +ATOM 33184 H1 TIP3 2973 20.828 22.380 37.963 1.00 0.00 TIP3 H +ATOM 33185 H2 TIP3 2973 22.134 22.262 37.238 1.00 0.00 TIP3 H +ATOM 33186 OH2 TIP3 2974 24.096 17.211 33.989 1.00 0.00 TIP3 O +ATOM 33187 H1 TIP3 2974 23.876 18.168 33.905 1.00 0.00 TIP3 H +ATOM 33188 H2 TIP3 2974 23.358 16.819 33.488 1.00 0.00 TIP3 H +ATOM 33189 OH2 TIP3 2975 25.370 21.512 37.658 1.00 0.00 TIP3 O +ATOM 33190 H1 TIP3 2975 25.048 21.306 38.557 1.00 0.00 TIP3 H +ATOM 33191 H2 TIP3 2975 24.573 21.327 37.125 1.00 0.00 TIP3 H +ATOM 33192 OH2 TIP3 2976 28.066 20.651 36.687 1.00 0.00 TIP3 O +ATOM 33193 H1 TIP3 2976 27.126 20.746 36.905 1.00 0.00 TIP3 H +ATOM 33194 H2 TIP3 2976 28.390 20.079 37.424 1.00 0.00 TIP3 H +ATOM 33195 OH2 TIP3 2977 29.570 19.330 38.424 1.00 0.00 TIP3 O +ATOM 33196 H1 TIP3 2977 29.648 18.376 38.611 1.00 0.00 TIP3 H +ATOM 33197 H2 TIP3 2977 29.483 19.628 39.366 1.00 0.00 TIP3 H +ATOM 33198 OH2 TIP3 2978 19.149 20.133 37.227 1.00 0.00 TIP3 O +ATOM 33199 H1 TIP3 2978 19.920 19.609 36.986 1.00 0.00 TIP3 H +ATOM 33200 H2 TIP3 2978 19.286 20.276 38.187 1.00 0.00 TIP3 H +ATOM 33201 OH2 TIP3 2979 24.301 16.640 36.702 1.00 0.00 TIP3 O +ATOM 33202 H1 TIP3 2979 24.937 15.903 36.724 1.00 0.00 TIP3 H +ATOM 33203 H2 TIP3 2979 24.180 16.720 35.733 1.00 0.00 TIP3 H +ATOM 33204 OH2 TIP3 2980 24.591 18.191 38.865 1.00 0.00 TIP3 O +ATOM 33205 H1 TIP3 2980 24.465 17.681 38.024 1.00 0.00 TIP3 H +ATOM 33206 H2 TIP3 2980 24.031 18.987 38.743 1.00 0.00 TIP3 H +ATOM 33207 OH2 TIP3 2981 24.193 35.087 22.086 1.00 0.00 TIP3 O +ATOM 33208 H1 TIP3 2981 25.160 35.231 22.171 1.00 0.00 TIP3 H +ATOM 33209 H2 TIP3 2981 23.984 35.663 21.360 1.00 0.00 TIP3 H +ATOM 33210 OH2 TIP3 2982 16.480 35.059 26.394 1.00 0.00 TIP3 O +ATOM 33211 H1 TIP3 2982 15.731 34.578 25.997 1.00 0.00 TIP3 H +ATOM 33212 H2 TIP3 2982 16.758 34.456 27.115 1.00 0.00 TIP3 H +ATOM 33213 OH2 TIP3 2983 17.269 33.226 28.321 1.00 0.00 TIP3 O +ATOM 33214 H1 TIP3 2983 16.922 32.355 28.558 1.00 0.00 TIP3 H +ATOM 33215 H2 TIP3 2983 17.554 33.558 29.193 1.00 0.00 TIP3 H +ATOM 33216 OH2 TIP3 2984 34.776 34.009 31.245 1.00 0.00 TIP3 O +ATOM 33217 H1 TIP3 2984 34.830 34.142 32.199 1.00 0.00 TIP3 H +ATOM 33218 H2 TIP3 2984 35.500 34.574 30.939 1.00 0.00 TIP3 H +ATOM 33219 OH2 TIP3 2985 34.400 33.583 34.186 1.00 0.00 TIP3 O +ATOM 33220 H1 TIP3 2985 33.920 32.830 33.773 1.00 0.00 TIP3 H +ATOM 33221 H2 TIP3 2985 34.865 33.107 34.898 1.00 0.00 TIP3 H +ATOM 33222 OH2 TIP3 2986 32.838 29.325 38.844 1.00 0.00 TIP3 O +ATOM 33223 H1 TIP3 2986 31.937 29.300 39.216 1.00 0.00 TIP3 H +ATOM 33224 H2 TIP3 2986 33.219 30.120 39.262 1.00 0.00 TIP3 H +ATOM 33225 OH2 TIP3 2987 34.139 27.682 24.260 1.00 0.00 TIP3 O +ATOM 33226 H1 TIP3 2987 35.052 28.035 24.390 1.00 0.00 TIP3 H +ATOM 33227 H2 TIP3 2987 34.176 26.988 24.948 1.00 0.00 TIP3 H +ATOM 33228 OH2 TIP3 2988 34.483 25.745 26.125 1.00 0.00 TIP3 O +ATOM 33229 H1 TIP3 2988 33.759 25.272 26.571 1.00 0.00 TIP3 H +ATOM 33230 H2 TIP3 2988 35.144 25.854 26.840 1.00 0.00 TIP3 H +ATOM 33231 OH2 TIP3 2989 34.368 28.421 31.300 1.00 0.00 TIP3 O +ATOM 33232 H1 TIP3 2989 35.094 28.054 30.772 1.00 0.00 TIP3 H +ATOM 33233 H2 TIP3 2989 34.347 29.338 30.937 1.00 0.00 TIP3 H +ATOM 33234 OH2 TIP3 2990 32.874 31.365 33.477 1.00 0.00 TIP3 O +ATOM 33235 H1 TIP3 2990 32.135 31.705 33.994 1.00 0.00 TIP3 H +ATOM 33236 H2 TIP3 2990 32.364 30.997 32.705 1.00 0.00 TIP3 H +ATOM 33237 OH2 TIP3 2991 32.354 24.230 26.796 1.00 0.00 TIP3 O +ATOM 33238 H1 TIP3 2991 32.192 23.276 26.725 1.00 0.00 TIP3 H +ATOM 33239 H2 TIP3 2991 32.049 24.407 27.704 1.00 0.00 TIP3 H +ATOM 33240 OH2 TIP3 2992 17.356 26.317 30.840 1.00 0.00 TIP3 O +ATOM 33241 H1 TIP3 2992 17.507 26.216 29.876 1.00 0.00 TIP3 H +ATOM 33242 H2 TIP3 2992 18.252 26.103 31.170 1.00 0.00 TIP3 H +ATOM 33243 OH2 TIP3 2993 33.170 26.229 36.428 1.00 0.00 TIP3 O +ATOM 33244 H1 TIP3 2993 33.756 25.458 36.588 1.00 0.00 TIP3 H +ATOM 33245 H2 TIP3 2993 33.803 26.979 36.426 1.00 0.00 TIP3 H +ATOM 33246 OH2 TIP3 2994 34.405 24.108 37.550 1.00 0.00 TIP3 O +ATOM 33247 H1 TIP3 2994 33.659 23.728 37.046 1.00 0.00 TIP3 H +ATOM 33248 H2 TIP3 2994 35.152 23.591 37.174 1.00 0.00 TIP3 H +ATOM 33249 OH2 TIP3 2995 32.009 21.803 25.210 1.00 0.00 TIP3 O +ATOM 33250 H1 TIP3 2995 32.271 20.860 25.357 1.00 0.00 TIP3 H +ATOM 33251 H2 TIP3 2995 32.836 22.168 24.873 1.00 0.00 TIP3 H +ATOM 33252 OH2 TIP3 2996 32.635 22.331 30.669 1.00 0.00 TIP3 O +ATOM 33253 H1 TIP3 2996 33.595 22.557 30.631 1.00 0.00 TIP3 H +ATOM 33254 H2 TIP3 2996 32.480 22.483 31.613 1.00 0.00 TIP3 H +ATOM 33255 OH2 TIP3 2997 32.720 23.054 33.395 1.00 0.00 TIP3 O +ATOM 33256 H1 TIP3 2997 31.843 23.359 33.715 1.00 0.00 TIP3 H +ATOM 33257 H2 TIP3 2997 33.202 23.899 33.225 1.00 0.00 TIP3 H +ATOM 33258 OH2 TIP3 2998 16.971 21.638 36.989 1.00 0.00 TIP3 O +ATOM 33259 H1 TIP3 2998 17.901 21.347 37.135 1.00 0.00 TIP3 H +ATOM 33260 H2 TIP3 2998 16.513 20.816 37.236 1.00 0.00 TIP3 H +ATOM 33261 OH2 TIP3 2999 35.160 17.113 38.822 1.00 0.00 TIP3 O +ATOM 33262 H1 TIP3 2999 35.383 16.441 38.148 1.00 0.00 TIP3 H +ATOM 33263 H2 TIP3 2999 35.032 17.880 38.214 1.00 0.00 TIP3 H +ATOM 33264 OH2 TIP3 3000 32.636 19.138 25.235 1.00 0.00 TIP3 O +ATOM 33265 H1 TIP3 3000 32.906 18.712 26.080 1.00 0.00 TIP3 H +ATOM 33266 H2 TIP3 3000 32.073 18.430 24.841 1.00 0.00 TIP3 H +ATOM 33267 OH2 TIP3 3001 18.184 19.887 29.837 1.00 0.00 TIP3 O +ATOM 33268 H1 TIP3 3001 18.632 19.063 30.111 1.00 0.00 TIP3 H +ATOM 33269 H2 TIP3 3001 18.755 20.571 30.212 1.00 0.00 TIP3 H +ATOM 33270 OH2 TIP3 3002 16.459 22.932 30.862 1.00 0.00 TIP3 O +ATOM 33271 H1 TIP3 3002 17.017 22.650 30.111 1.00 0.00 TIP3 H +ATOM 33272 H2 TIP3 3002 16.961 23.718 31.126 1.00 0.00 TIP3 H +ATOM 33273 OH2 TIP3 3003 34.212 18.838 37.213 1.00 0.00 TIP3 O +ATOM 33274 H1 TIP3 3003 33.506 19.495 37.070 1.00 0.00 TIP3 H +ATOM 33275 H2 TIP3 3003 34.471 18.710 36.285 1.00 0.00 TIP3 H +ATOM 33276 OH2 TIP3 3004 34.479 19.183 21.781 1.00 0.00 TIP3 O +ATOM 33277 H1 TIP3 3004 34.908 18.459 21.280 1.00 0.00 TIP3 H +ATOM 33278 H2 TIP3 3004 35.248 19.760 21.822 1.00 0.00 TIP3 H +ATOM 33279 OH2 TIP3 3005 31.886 33.551 27.237 1.00 0.00 TIP3 O +ATOM 33280 H1 TIP3 3005 32.131 33.708 26.314 1.00 0.00 TIP3 H +ATOM 33281 H2 TIP3 3005 31.944 34.489 27.493 1.00 0.00 TIP3 H +ATOM 33282 OH2 TIP3 3006 16.758 17.808 33.218 1.00 0.00 TIP3 O +ATOM 33283 H1 TIP3 3006 16.067 17.594 33.865 1.00 0.00 TIP3 H +ATOM 33284 H2 TIP3 3006 16.321 18.478 32.666 1.00 0.00 TIP3 H +ATOM 33285 OH2 TIP3 3007 19.029 30.995 37.376 1.00 0.00 TIP3 O +ATOM 33286 H1 TIP3 3007 18.195 31.231 36.935 1.00 0.00 TIP3 H +ATOM 33287 H2 TIP3 3007 18.759 30.931 38.296 1.00 0.00 TIP3 H +ATOM 33288 OH2 TIP3 3008 21.902 32.021 33.660 1.00 0.00 TIP3 O +ATOM 33289 H1 TIP3 3008 21.638 32.928 33.425 1.00 0.00 TIP3 H +ATOM 33290 H2 TIP3 3008 22.838 32.080 33.377 1.00 0.00 TIP3 H +ATOM 33291 OH2 TIP3 3009 26.225 33.437 36.531 1.00 0.00 TIP3 O +ATOM 33292 H1 TIP3 3009 26.334 33.090 37.445 1.00 0.00 TIP3 H +ATOM 33293 H2 TIP3 3009 27.128 33.769 36.323 1.00 0.00 TIP3 H +ATOM 33294 OH2 TIP3 3010 28.513 34.725 35.866 1.00 0.00 TIP3 O +ATOM 33295 H1 TIP3 3010 29.269 34.182 35.605 1.00 0.00 TIP3 H +ATOM 33296 H2 TIP3 3010 28.854 35.143 36.686 1.00 0.00 TIP3 H +ATOM 33297 OH2 TIP3 3011 33.555 17.328 34.983 1.00 0.00 TIP3 O +ATOM 33298 H1 TIP3 3011 32.714 17.618 34.591 1.00 0.00 TIP3 H +ATOM 33299 H2 TIP3 3011 33.701 16.483 34.510 1.00 0.00 TIP3 H +ATOM 33300 OH2 TIP3 3012 19.286 35.193 33.639 1.00 0.00 TIP3 O +ATOM 33301 H1 TIP3 3012 18.586 35.763 33.286 1.00 0.00 TIP3 H +ATOM 33302 H2 TIP3 3012 19.045 35.121 34.574 1.00 0.00 TIP3 H +ATOM 33303 OH2 TIP3 3013 21.785 34.763 32.718 1.00 0.00 TIP3 O +ATOM 33304 H1 TIP3 3013 20.914 34.998 33.117 1.00 0.00 TIP3 H +ATOM 33305 H2 TIP3 3013 21.763 35.347 31.943 1.00 0.00 TIP3 H +ATOM 33306 OH2 TIP3 3014 26.477 34.731 31.904 1.00 0.00 TIP3 O +ATOM 33307 H1 TIP3 3014 26.068 35.323 31.251 1.00 0.00 TIP3 H +ATOM 33308 H2 TIP3 3014 26.678 35.350 32.640 1.00 0.00 TIP3 H +ATOM 33309 OH2 TIP3 3015 28.726 33.502 33.004 1.00 0.00 TIP3 O +ATOM 33310 H1 TIP3 3015 27.945 33.805 32.512 1.00 0.00 TIP3 H +ATOM 33311 H2 TIP3 3015 29.293 34.286 32.887 1.00 0.00 TIP3 H +ATOM 33312 OH2 TIP3 3016 31.305 35.110 33.119 1.00 0.00 TIP3 O +ATOM 33313 H1 TIP3 3016 31.325 36.065 32.896 1.00 0.00 TIP3 H +ATOM 33314 H2 TIP3 3016 31.563 34.700 32.258 1.00 0.00 TIP3 H +ATOM 33315 OH2 TIP3 3017 18.806 33.892 30.596 1.00 0.00 TIP3 O +ATOM 33316 H1 TIP3 3017 18.727 33.404 31.441 1.00 0.00 TIP3 H +ATOM 33317 H2 TIP3 3017 19.624 33.511 30.210 1.00 0.00 TIP3 H +ATOM 33318 OH2 TIP3 3018 20.876 32.614 29.249 1.00 0.00 TIP3 O +ATOM 33319 H1 TIP3 3018 20.732 31.683 29.501 1.00 0.00 TIP3 H +ATOM 33320 H2 TIP3 3018 21.742 32.782 29.680 1.00 0.00 TIP3 H +ATOM 33321 OH2 TIP3 3019 23.455 33.059 30.149 1.00 0.00 TIP3 O +ATOM 33322 H1 TIP3 3019 23.658 32.145 29.875 1.00 0.00 TIP3 H +ATOM 33323 H2 TIP3 3019 23.533 33.021 31.114 1.00 0.00 TIP3 H +ATOM 33324 OH2 TIP3 3020 26.933 18.754 29.271 1.00 0.00 TIP3 O +ATOM 33325 H1 TIP3 3020 26.259 18.103 29.527 1.00 0.00 TIP3 H +ATOM 33326 H2 TIP3 3020 27.462 18.204 28.673 1.00 0.00 TIP3 H +ATOM 33327 OH2 TIP3 3021 32.087 16.787 29.323 1.00 0.00 TIP3 O +ATOM 33328 H1 TIP3 3021 32.658 17.386 28.785 1.00 0.00 TIP3 H +ATOM 33329 H2 TIP3 3021 31.177 17.091 29.076 1.00 0.00 TIP3 H +ATOM 33330 OH2 TIP3 3022 33.720 18.066 27.547 1.00 0.00 TIP3 O +ATOM 33331 H1 TIP3 3022 34.411 17.459 27.176 1.00 0.00 TIP3 H +ATOM 33332 H2 TIP3 3022 34.280 18.871 27.693 1.00 0.00 TIP3 H +ATOM 33333 OH2 TIP3 3023 19.322 17.298 27.136 1.00 0.00 TIP3 O +ATOM 33334 H1 TIP3 3023 18.537 17.143 26.588 1.00 0.00 TIP3 H +ATOM 33335 H2 TIP3 3023 19.761 16.450 27.063 1.00 0.00 TIP3 H +ATOM 33336 OH2 TIP3 3024 18.042 17.164 22.846 1.00 0.00 TIP3 O +ATOM 33337 H1 TIP3 3024 18.505 17.805 22.299 1.00 0.00 TIP3 H +ATOM 33338 H2 TIP3 3024 17.437 17.711 23.366 1.00 0.00 TIP3 H +ATOM 33339 OH2 TIP3 3025 23.713 17.291 26.941 1.00 0.00 TIP3 O +ATOM 33340 H1 TIP3 3025 24.613 17.622 26.756 1.00 0.00 TIP3 H +ATOM 33341 H2 TIP3 3025 23.803 17.044 27.857 1.00 0.00 TIP3 H +ATOM 33342 OH2 TIP3 3026 29.566 17.331 28.532 1.00 0.00 TIP3 O +ATOM 33343 H1 TIP3 3026 29.350 17.403 27.581 1.00 0.00 TIP3 H +ATOM 33344 H2 TIP3 3026 29.109 16.455 28.659 1.00 0.00 TIP3 H +ATOM 33345 OH2 TIP3 3027 30.741 17.321 24.219 1.00 0.00 TIP3 O +ATOM 33346 H1 TIP3 3027 29.989 17.927 24.111 1.00 0.00 TIP3 H +ATOM 33347 H2 TIP3 3027 30.306 16.478 24.440 1.00 0.00 TIP3 H +ATOM 33348 OH2 TIP3 3028 17.831 33.102 23.924 1.00 0.00 TIP3 O +ATOM 33349 H1 TIP3 3028 17.464 33.052 23.039 1.00 0.00 TIP3 H +ATOM 33350 H2 TIP3 3028 18.075 34.040 23.937 1.00 0.00 TIP3 H +ATOM 33351 OH2 TIP3 3029 24.759 19.333 23.820 1.00 0.00 TIP3 O +ATOM 33352 H1 TIP3 3029 25.180 18.719 24.455 1.00 0.00 TIP3 H +ATOM 33353 H2 TIP3 3029 25.075 20.176 24.191 1.00 0.00 TIP3 H +ATOM 33354 OH2 TIP3 3030 26.883 34.331 22.175 1.00 0.00 TIP3 O +ATOM 33355 H1 TIP3 3030 27.794 34.655 21.981 1.00 0.00 TIP3 H +ATOM 33356 H2 TIP3 3030 26.711 33.855 21.347 1.00 0.00 TIP3 H +ATOM 33357 OH2 TIP3 3031 33.771 33.846 24.669 1.00 0.00 TIP3 O +ATOM 33358 H1 TIP3 3031 33.238 33.063 24.391 1.00 0.00 TIP3 H +ATOM 33359 H2 TIP3 3031 33.273 34.639 24.418 1.00 0.00 TIP3 H +ATOM 33360 OH2 TIP3 3032 19.371 17.648 36.279 1.00 0.00 TIP3 O +ATOM 33361 H1 TIP3 3032 18.709 17.218 36.861 1.00 0.00 TIP3 H +ATOM 33362 H2 TIP3 3032 20.107 17.806 36.914 1.00 0.00 TIP3 H +ATOM 33363 OH2 TIP3 3033 21.143 17.290 38.217 1.00 0.00 TIP3 O +ATOM 33364 H1 TIP3 3033 22.071 17.031 38.033 1.00 0.00 TIP3 H +ATOM 33365 H2 TIP3 3033 20.827 16.512 38.698 1.00 0.00 TIP3 H +ATOM 33366 OH2 TIP3 3034 29.574 16.503 38.334 1.00 0.00 TIP3 O +ATOM 33367 H1 TIP3 3034 29.662 16.225 39.270 1.00 0.00 TIP3 H +ATOM 33368 H2 TIP3 3034 30.511 16.560 38.068 1.00 0.00 TIP3 H +ATOM 33369 OH2 TIP3 3035 32.767 32.640 37.008 1.00 0.00 TIP3 O +ATOM 33370 H1 TIP3 3035 31.995 32.509 36.411 1.00 0.00 TIP3 H +ATOM 33371 H2 TIP3 3035 32.654 33.589 37.199 1.00 0.00 TIP3 H +ATOM 33372 OH2 TIP3 3036 38.398 25.471 32.060 1.00 0.00 TIP3 O +ATOM 33373 H1 TIP3 3036 38.565 24.719 32.663 1.00 0.00 TIP3 H +ATOM 33374 H2 TIP3 3036 39.224 25.961 32.192 1.00 0.00 TIP3 H +ATOM 33375 OH2 TIP3 3037 39.053 29.516 30.748 1.00 0.00 TIP3 O +ATOM 33376 H1 TIP3 3037 38.985 28.738 30.145 1.00 0.00 TIP3 H +ATOM 33377 H2 TIP3 3037 39.978 29.773 30.594 1.00 0.00 TIP3 H +ATOM 33378 OH2 TIP3 3038 35.830 23.288 26.030 1.00 0.00 TIP3 O +ATOM 33379 H1 TIP3 3038 35.728 24.265 25.953 1.00 0.00 TIP3 H +ATOM 33380 H2 TIP3 3038 35.317 22.946 25.309 1.00 0.00 TIP3 H +ATOM 33381 OH2 TIP3 3039 36.579 25.671 28.361 1.00 0.00 TIP3 O +ATOM 33382 H1 TIP3 3039 37.016 24.823 28.581 1.00 0.00 TIP3 H +ATOM 33383 H2 TIP3 3039 37.191 25.858 27.602 1.00 0.00 TIP3 H +ATOM 33384 OH2 TIP3 3040 37.222 23.012 29.193 1.00 0.00 TIP3 O +ATOM 33385 H1 TIP3 3040 38.046 22.689 29.595 1.00 0.00 TIP3 H +ATOM 33386 H2 TIP3 3040 37.540 22.965 28.273 1.00 0.00 TIP3 H +ATOM 33387 OH2 TIP3 3041 39.591 19.771 32.522 1.00 0.00 TIP3 O +ATOM 33388 H1 TIP3 3041 39.319 20.254 31.710 1.00 0.00 TIP3 H +ATOM 33389 H2 TIP3 3041 38.895 20.035 33.157 1.00 0.00 TIP3 H +ATOM 33390 OH2 TIP3 3042 39.072 21.209 30.380 1.00 0.00 TIP3 O +ATOM 33391 H1 TIP3 3042 39.550 21.908 30.902 1.00 0.00 TIP3 H +ATOM 33392 H2 TIP3 3042 39.676 21.063 29.626 1.00 0.00 TIP3 H +ATOM 33393 OH2 TIP3 3043 36.539 28.914 24.422 1.00 0.00 TIP3 O +ATOM 33394 H1 TIP3 3043 36.584 29.133 23.483 1.00 0.00 TIP3 H +ATOM 33395 H2 TIP3 3043 36.765 29.732 24.885 1.00 0.00 TIP3 H +ATOM 33396 OH2 TIP3 3044 38.893 25.953 34.739 1.00 0.00 TIP3 O +ATOM 33397 H1 TIP3 3044 39.028 26.507 35.525 1.00 0.00 TIP3 H +ATOM 33398 H2 TIP3 3044 37.938 26.019 34.614 1.00 0.00 TIP3 H +ATOM 33399 OH2 TIP3 3045 39.969 25.801 23.880 1.00 0.00 TIP3 O +ATOM 33400 H1 TIP3 3045 39.561 26.547 24.363 1.00 0.00 TIP3 H +ATOM 33401 H2 TIP3 3045 39.543 25.164 24.526 1.00 0.00 TIP3 H +ATOM 33402 OH2 TIP3 3046 35.901 28.148 33.788 1.00 0.00 TIP3 O +ATOM 33403 H1 TIP3 3046 35.494 28.037 32.907 1.00 0.00 TIP3 H +ATOM 33404 H2 TIP3 3046 36.103 27.205 34.009 1.00 0.00 TIP3 H +ATOM 33405 OH2 TIP3 3047 35.877 30.740 30.680 1.00 0.00 TIP3 O +ATOM 33406 H1 TIP3 3047 36.829 30.714 30.583 1.00 0.00 TIP3 H +ATOM 33407 H2 TIP3 3047 35.685 31.610 31.052 1.00 0.00 TIP3 H +ATOM 33408 OH2 TIP3 3048 38.884 33.411 26.869 1.00 0.00 TIP3 O +ATOM 33409 H1 TIP3 3048 39.007 33.121 27.788 1.00 0.00 TIP3 H +ATOM 33410 H2 TIP3 3048 37.984 33.090 26.707 1.00 0.00 TIP3 H +ATOM 33411 OH2 TIP3 3049 38.272 29.426 34.839 1.00 0.00 TIP3 O +ATOM 33412 H1 TIP3 3049 38.538 28.943 35.643 1.00 0.00 TIP3 H +ATOM 33413 H2 TIP3 3049 37.480 28.949 34.536 1.00 0.00 TIP3 H +ATOM 33414 OH2 TIP3 3050 38.838 23.026 33.654 1.00 0.00 TIP3 O +ATOM 33415 H1 TIP3 3050 38.665 23.452 34.521 1.00 0.00 TIP3 H +ATOM 33416 H2 TIP3 3050 38.295 22.240 33.809 1.00 0.00 TIP3 H +ATOM 33417 OH2 TIP3 3051 35.362 20.165 27.650 1.00 0.00 TIP3 O +ATOM 33418 H1 TIP3 3051 36.035 20.117 28.363 1.00 0.00 TIP3 H +ATOM 33419 H2 TIP3 3051 35.815 19.811 26.860 1.00 0.00 TIP3 H +ATOM 33420 OH2 TIP3 3052 36.596 20.919 22.984 1.00 0.00 TIP3 O +ATOM 33421 H1 TIP3 3052 37.129 21.533 22.471 1.00 0.00 TIP3 H +ATOM 33422 H2 TIP3 3052 35.951 21.546 23.362 1.00 0.00 TIP3 H +ATOM 33423 OH2 TIP3 3053 38.337 22.024 26.589 1.00 0.00 TIP3 O +ATOM 33424 H1 TIP3 3053 37.440 22.222 26.291 1.00 0.00 TIP3 H +ATOM 33425 H2 TIP3 3053 38.538 21.102 26.410 1.00 0.00 TIP3 H +ATOM 33426 OH2 TIP3 3054 38.834 27.939 36.976 1.00 0.00 TIP3 O +ATOM 33427 H1 TIP3 3054 39.510 28.071 37.642 1.00 0.00 TIP3 H +ATOM 33428 H2 TIP3 3054 38.035 27.953 37.542 1.00 0.00 TIP3 H +ATOM 33429 OH2 TIP3 3055 -40.745 19.166 26.247 1.00 0.00 TIP3 O +ATOM 33430 H1 TIP3 3055 -40.833 18.193 26.230 1.00 0.00 TIP3 H +ATOM 33431 H2 TIP3 3055 -39.838 19.231 25.910 1.00 0.00 TIP3 H +ATOM 33432 OH2 TIP3 3056 39.076 27.218 29.512 1.00 0.00 TIP3 O +ATOM 33433 H1 TIP3 3056 39.797 27.124 28.872 1.00 0.00 TIP3 H +ATOM 33434 H2 TIP3 3056 39.164 26.396 30.035 1.00 0.00 TIP3 H +ATOM 33435 OH2 TIP3 3057 36.027 25.857 34.904 1.00 0.00 TIP3 O +ATOM 33436 H1 TIP3 3057 36.449 25.245 35.550 1.00 0.00 TIP3 H +ATOM 33437 H2 TIP3 3057 35.608 25.133 34.396 1.00 0.00 TIP3 H +ATOM 33438 OH2 TIP3 3058 37.809 20.292 34.426 1.00 0.00 TIP3 O +ATOM 33439 H1 TIP3 3058 36.961 20.765 34.479 1.00 0.00 TIP3 H +ATOM 33440 H2 TIP3 3058 37.679 19.526 34.992 1.00 0.00 TIP3 H +ATOM 33441 OH2 TIP3 3059 37.571 32.144 32.889 1.00 0.00 TIP3 O +ATOM 33442 H1 TIP3 3059 37.684 31.175 32.952 1.00 0.00 TIP3 H +ATOM 33443 H2 TIP3 3059 37.794 32.424 33.785 1.00 0.00 TIP3 H +ATOM 33444 OH2 TIP3 3060 39.180 30.204 22.208 1.00 0.00 TIP3 O +ATOM 33445 H1 TIP3 3060 39.914 30.788 22.324 1.00 0.00 TIP3 H +ATOM 33446 H2 TIP3 3060 39.485 29.696 21.446 1.00 0.00 TIP3 H +ATOM 33447 OH2 TIP3 3061 38.409 17.590 29.919 1.00 0.00 TIP3 O +ATOM 33448 H1 TIP3 3061 38.284 17.578 28.939 1.00 0.00 TIP3 H +ATOM 33449 H2 TIP3 3061 38.067 16.708 30.149 1.00 0.00 TIP3 H +ATOM 33450 OH2 TIP3 3062 37.326 31.412 25.927 1.00 0.00 TIP3 O +ATOM 33451 H1 TIP3 3062 36.493 31.910 25.957 1.00 0.00 TIP3 H +ATOM 33452 H2 TIP3 3062 37.802 31.832 25.196 1.00 0.00 TIP3 H +ATOM 33453 OH2 TIP3 3063 36.668 34.076 37.251 1.00 0.00 TIP3 O +ATOM 33454 H1 TIP3 3063 37.210 33.859 38.032 1.00 0.00 TIP3 H +ATOM 33455 H2 TIP3 3063 36.205 33.226 37.094 1.00 0.00 TIP3 H +ATOM 33456 OH2 TIP3 3064 36.504 27.873 38.309 1.00 0.00 TIP3 O +ATOM 33457 H1 TIP3 3064 36.729 26.976 38.022 1.00 0.00 TIP3 H +ATOM 33458 H2 TIP3 3064 35.790 28.078 37.683 1.00 0.00 TIP3 H +ATOM 33459 OH2 TIP3 3065 37.895 25.120 37.989 1.00 0.00 TIP3 O +ATOM 33460 H1 TIP3 3065 37.693 24.384 37.358 1.00 0.00 TIP3 H +ATOM 33461 H2 TIP3 3065 37.138 25.127 38.590 1.00 0.00 TIP3 H +ATOM 33462 OH2 TIP3 3066 38.318 20.535 37.877 1.00 0.00 TIP3 O +ATOM 33463 H1 TIP3 3066 38.435 19.838 37.208 1.00 0.00 TIP3 H +ATOM 33464 H2 TIP3 3066 38.223 20.059 38.717 1.00 0.00 TIP3 H +ATOM 33465 OH2 TIP3 3067 35.450 34.978 26.361 1.00 0.00 TIP3 O +ATOM 33466 H1 TIP3 3067 34.591 34.639 26.029 1.00 0.00 TIP3 H +ATOM 33467 H2 TIP3 3067 35.590 34.438 27.160 1.00 0.00 TIP3 H +ATOM 33468 OH2 TIP3 3068 36.269 33.168 28.348 1.00 0.00 TIP3 O +ATOM 33469 H1 TIP3 3068 35.736 32.366 28.509 1.00 0.00 TIP3 H +ATOM 33470 H2 TIP3 3068 36.382 33.521 29.243 1.00 0.00 TIP3 H +ATOM 33471 OH2 TIP3 3069 36.229 26.345 30.861 1.00 0.00 TIP3 O +ATOM 33472 H1 TIP3 3069 36.365 26.203 29.885 1.00 0.00 TIP3 H +ATOM 33473 H2 TIP3 3069 37.123 26.073 31.172 1.00 0.00 TIP3 H +ATOM 33474 OH2 TIP3 3070 35.651 20.993 36.882 1.00 0.00 TIP3 O +ATOM 33475 H1 TIP3 3070 36.550 21.318 37.127 1.00 0.00 TIP3 H +ATOM 33476 H2 TIP3 3070 35.354 20.441 37.608 1.00 0.00 TIP3 H +ATOM 33477 OH2 TIP3 3071 36.879 19.879 29.900 1.00 0.00 TIP3 O +ATOM 33478 H1 TIP3 3071 37.424 19.078 30.022 1.00 0.00 TIP3 H +ATOM 33479 H2 TIP3 3071 37.567 20.550 30.103 1.00 0.00 TIP3 H +ATOM 33480 OH2 TIP3 3072 35.255 22.939 30.818 1.00 0.00 TIP3 O +ATOM 33481 H1 TIP3 3072 35.884 22.666 30.099 1.00 0.00 TIP3 H +ATOM 33482 H2 TIP3 3072 35.783 23.695 31.124 1.00 0.00 TIP3 H +ATOM 33483 OH2 TIP3 3073 35.664 19.194 24.931 1.00 0.00 TIP3 O +ATOM 33484 H1 TIP3 3073 34.720 19.283 24.744 1.00 0.00 TIP3 H +ATOM 33485 H2 TIP3 3073 36.090 19.605 24.168 1.00 0.00 TIP3 H +ATOM 33486 OH2 TIP3 3074 35.622 17.801 33.224 1.00 0.00 TIP3 O +ATOM 33487 H1 TIP3 3074 34.947 17.611 33.903 1.00 0.00 TIP3 H +ATOM 33488 H2 TIP3 3074 35.185 18.464 32.663 1.00 0.00 TIP3 H +ATOM 33489 OH2 TIP3 3075 37.912 30.976 37.412 1.00 0.00 TIP3 O +ATOM 33490 H1 TIP3 3075 37.132 31.148 36.861 1.00 0.00 TIP3 H +ATOM 33491 H2 TIP3 3075 37.518 30.911 38.282 1.00 0.00 TIP3 H +ATOM 33492 OH2 TIP3 3076 38.203 35.317 33.695 1.00 0.00 TIP3 O +ATOM 33493 H1 TIP3 3076 37.433 35.704 33.245 1.00 0.00 TIP3 H +ATOM 33494 H2 TIP3 3076 37.813 35.034 34.525 1.00 0.00 TIP3 H +ATOM 33495 OH2 TIP3 3077 37.495 33.988 30.705 1.00 0.00 TIP3 O +ATOM 33496 H1 TIP3 3077 37.471 33.460 31.530 1.00 0.00 TIP3 H +ATOM 33497 H2 TIP3 3077 38.273 33.581 30.269 1.00 0.00 TIP3 H +ATOM 33498 OH2 TIP3 3078 39.291 32.538 29.487 1.00 0.00 TIP3 O +ATOM 33499 H1 TIP3 3078 39.348 31.574 29.598 1.00 0.00 TIP3 H +ATOM 33500 H2 TIP3 3078 40.185 32.732 29.821 1.00 0.00 TIP3 H +ATOM 33501 OH2 TIP3 3079 37.884 17.174 27.392 1.00 0.00 TIP3 O +ATOM 33502 H1 TIP3 3079 37.341 17.205 26.580 1.00 0.00 TIP3 H +ATOM 33503 H2 TIP3 3079 38.639 16.672 27.063 1.00 0.00 TIP3 H +ATOM 33504 OH2 TIP3 3080 36.477 17.356 22.466 1.00 0.00 TIP3 O +ATOM 33505 H1 TIP3 3080 37.387 17.680 22.361 1.00 0.00 TIP3 H +ATOM 33506 H2 TIP3 3080 36.346 17.541 23.419 1.00 0.00 TIP3 H +ATOM 33507 OH2 TIP3 3081 36.847 33.157 23.911 1.00 0.00 TIP3 O +ATOM 33508 H1 TIP3 3081 36.178 33.038 23.221 1.00 0.00 TIP3 H +ATOM 33509 H2 TIP3 3081 36.791 34.104 24.089 1.00 0.00 TIP3 H +ATOM 33510 OH2 TIP3 3082 38.127 17.894 36.680 1.00 0.00 TIP3 O +ATOM 33511 H1 TIP3 3082 37.683 17.079 36.976 1.00 0.00 TIP3 H +ATOM 33512 H2 TIP3 3082 39.060 17.738 36.878 1.00 0.00 TIP3 H +ATOM 33513 OH2 TIP3 3083 38.520 33.917 20.875 1.00 0.00 TIP3 O +ATOM 33514 H1 TIP3 3083 38.441 34.423 21.680 1.00 0.00 TIP3 H +ATOM 33515 H2 TIP3 3083 39.408 33.578 20.908 1.00 0.00 TIP3 H +ATOM 33516 OH2 TIP3 3084 -22.504 38.856 31.542 1.00 0.00 TIP3 O +ATOM 33517 H1 TIP3 3084 -22.151 39.153 32.406 1.00 0.00 TIP3 H +ATOM 33518 H2 TIP3 3084 -21.791 39.052 30.926 1.00 0.00 TIP3 H +ATOM 33519 OH2 TIP3 3085 -34.659 39.560 28.473 1.00 0.00 TIP3 O +ATOM 33520 H1 TIP3 3085 -34.640 40.408 28.012 1.00 0.00 TIP3 H +ATOM 33521 H2 TIP3 3085 -35.113 39.007 27.798 1.00 0.00 TIP3 H +ATOM 33522 OH2 TIP3 3086 -26.808 39.573 26.548 1.00 0.00 TIP3 O +ATOM 33523 H1 TIP3 3086 -26.313 39.271 27.357 1.00 0.00 TIP3 H +ATOM 33524 H2 TIP3 3086 -26.223 40.281 26.257 1.00 0.00 TIP3 H +ATOM 33525 OH2 TIP3 3087 -21.748 -40.621 33.938 1.00 0.00 TIP3 O +ATOM 33526 H1 TIP3 3087 -22.266 -39.802 33.771 1.00 0.00 TIP3 H +ATOM 33527 H2 TIP3 3087 -21.710 -40.560 34.902 1.00 0.00 TIP3 H +ATOM 33528 OH2 TIP3 3088 -35.781 38.481 32.398 1.00 0.00 TIP3 O +ATOM 33529 H1 TIP3 3088 -36.120 39.070 31.729 1.00 0.00 TIP3 H +ATOM 33530 H2 TIP3 3088 -36.343 38.716 33.180 1.00 0.00 TIP3 H +ATOM 33531 OH2 TIP3 3089 -25.306 38.783 28.683 1.00 0.00 TIP3 O +ATOM 33532 H1 TIP3 3089 -25.441 38.111 29.367 1.00 0.00 TIP3 H +ATOM 33533 H2 TIP3 3089 -24.601 39.312 29.109 1.00 0.00 TIP3 H +ATOM 33534 OH2 TIP3 3090 -24.748 37.743 32.561 1.00 0.00 TIP3 O +ATOM 33535 H1 TIP3 3090 -25.574 38.241 32.421 1.00 0.00 TIP3 H +ATOM 33536 H2 TIP3 3090 -24.087 38.178 31.971 1.00 0.00 TIP3 H +ATOM 33537 OH2 TIP3 3091 -31.856 35.828 29.970 1.00 0.00 TIP3 O +ATOM 33538 H1 TIP3 3091 -32.042 34.879 29.860 1.00 0.00 TIP3 H +ATOM 33539 H2 TIP3 3091 -32.737 36.140 30.266 1.00 0.00 TIP3 H +ATOM 33540 OH2 TIP3 3092 -23.486 35.700 22.988 1.00 0.00 TIP3 O +ATOM 33541 H1 TIP3 3092 -24.425 35.862 23.221 1.00 0.00 TIP3 H +ATOM 33542 H2 TIP3 3092 -23.255 36.567 22.609 1.00 0.00 TIP3 H +ATOM 33543 OH2 TIP3 3093 -34.402 36.687 30.680 1.00 0.00 TIP3 O +ATOM 33544 H1 TIP3 3093 -35.313 36.532 30.329 1.00 0.00 TIP3 H +ATOM 33545 H2 TIP3 3093 -34.546 37.518 31.165 1.00 0.00 TIP3 H +ATOM 33546 OH2 TIP3 3094 -29.830 36.250 34.028 1.00 0.00 TIP3 O +ATOM 33547 H1 TIP3 3094 -29.398 36.023 34.870 1.00 0.00 TIP3 H +ATOM 33548 H2 TIP3 3094 -30.789 36.241 34.248 1.00 0.00 TIP3 H +ATOM 33549 OH2 TIP3 3095 -33.532 38.860 20.533 1.00 0.00 TIP3 O +ATOM 33550 H1 TIP3 3095 -33.893 38.807 21.426 1.00 0.00 TIP3 H +ATOM 33551 H2 TIP3 3095 -34.002 39.629 20.181 1.00 0.00 TIP3 H +ATOM 33552 OH2 TIP3 3096 -40.467 39.455 28.308 1.00 0.00 TIP3 O +ATOM 33553 H1 TIP3 3096 -39.614 39.149 28.670 1.00 0.00 TIP3 H +ATOM 33554 H2 TIP3 3096 -40.283 39.065 27.418 1.00 0.00 TIP3 H +ATOM 33555 OH2 TIP3 3097 -39.153 -40.666 22.482 1.00 0.00 TIP3 O +ATOM 33556 H1 TIP3 3097 -38.275 -40.251 22.410 1.00 0.00 TIP3 H +ATOM 33557 H2 TIP3 3097 -39.471 -40.243 23.294 1.00 0.00 TIP3 H +ATOM 33558 OH2 TIP3 3098 -31.854 38.828 27.882 1.00 0.00 TIP3 O +ATOM 33559 H1 TIP3 3098 -32.742 39.209 28.051 1.00 0.00 TIP3 H +ATOM 33560 H2 TIP3 3098 -31.297 39.200 28.595 1.00 0.00 TIP3 H +ATOM 33561 OH2 TIP3 3099 -27.363 38.587 31.060 1.00 0.00 TIP3 O +ATOM 33562 H1 TIP3 3099 -28.070 38.651 31.747 1.00 0.00 TIP3 H +ATOM 33563 H2 TIP3 3099 -27.908 38.358 30.293 1.00 0.00 TIP3 H +ATOM 33564 OH2 TIP3 3100 -35.171 38.189 26.202 1.00 0.00 TIP3 O +ATOM 33565 H1 TIP3 3100 -35.859 37.487 26.143 1.00 0.00 TIP3 H +ATOM 33566 H2 TIP3 3100 -34.645 38.064 25.416 1.00 0.00 TIP3 H +ATOM 33567 OH2 TIP3 3101 -37.533 39.201 34.430 1.00 0.00 TIP3 O +ATOM 33568 H1 TIP3 3101 -38.431 39.541 34.360 1.00 0.00 TIP3 H +ATOM 33569 H2 TIP3 3101 -37.636 38.350 34.867 1.00 0.00 TIP3 H +ATOM 33570 OH2 TIP3 3102 -29.164 38.835 33.081 1.00 0.00 TIP3 O +ATOM 33571 H1 TIP3 3102 -28.343 39.116 33.549 1.00 0.00 TIP3 H +ATOM 33572 H2 TIP3 3102 -29.305 38.024 33.611 1.00 0.00 TIP3 H +ATOM 33573 OH2 TIP3 3103 -28.126 38.617 24.449 1.00 0.00 TIP3 O +ATOM 33574 H1 TIP3 3103 -27.833 39.050 23.640 1.00 0.00 TIP3 H +ATOM 33575 H2 TIP3 3103 -27.594 39.019 25.172 1.00 0.00 TIP3 H +ATOM 33576 OH2 TIP3 3104 -30.004 37.386 26.191 1.00 0.00 TIP3 O +ATOM 33577 H1 TIP3 3104 -30.381 37.982 26.874 1.00 0.00 TIP3 H +ATOM 33578 H2 TIP3 3104 -29.365 37.972 25.730 1.00 0.00 TIP3 H +ATOM 33579 OH2 TIP3 3105 -34.379 38.429 23.025 1.00 0.00 TIP3 O +ATOM 33580 H1 TIP3 3105 -34.479 39.321 23.389 1.00 0.00 TIP3 H +ATOM 33581 H2 TIP3 3105 -33.429 38.205 23.168 1.00 0.00 TIP3 H +ATOM 33582 OH2 TIP3 3106 -24.173 39.058 35.323 1.00 0.00 TIP3 O +ATOM 33583 H1 TIP3 3106 -25.147 39.226 35.329 1.00 0.00 TIP3 H +ATOM 33584 H2 TIP3 3106 -23.998 38.970 34.379 1.00 0.00 TIP3 H +ATOM 33585 OH2 TIP3 3107 -36.950 36.331 29.842 1.00 0.00 TIP3 O +ATOM 33586 H1 TIP3 3107 -37.135 36.372 28.871 1.00 0.00 TIP3 H +ATOM 33587 H2 TIP3 3107 -37.442 35.514 30.071 1.00 0.00 TIP3 H +ATOM 33588 OH2 TIP3 3108 -33.289 38.439 33.441 1.00 0.00 TIP3 O +ATOM 33589 H1 TIP3 3108 -32.747 39.076 32.949 1.00 0.00 TIP3 H +ATOM 33590 H2 TIP3 3108 -34.216 38.594 33.146 1.00 0.00 TIP3 H +ATOM 33591 OH2 TIP3 3109 -32.488 36.075 34.026 1.00 0.00 TIP3 O +ATOM 33592 H1 TIP3 3109 -32.702 37.036 33.901 1.00 0.00 TIP3 H +ATOM 33593 H2 TIP3 3109 -33.224 35.678 33.531 1.00 0.00 TIP3 H +ATOM 33594 OH2 TIP3 3110 -29.070 39.735 37.422 1.00 0.00 TIP3 O +ATOM 33595 H1 TIP3 3110 -29.550 39.505 36.641 1.00 0.00 TIP3 H +ATOM 33596 H2 TIP3 3110 -28.276 39.195 37.261 1.00 0.00 TIP3 H +ATOM 33597 OH2 TIP3 3111 -26.785 38.030 38.765 1.00 0.00 TIP3 O +ATOM 33598 H1 TIP3 3111 -26.965 37.072 38.620 1.00 0.00 TIP3 H +ATOM 33599 H2 TIP3 3111 -27.194 38.238 39.608 1.00 0.00 TIP3 H +ATOM 33600 OH2 TIP3 3112 -37.272 39.272 37.831 1.00 0.00 TIP3 O +ATOM 33601 H1 TIP3 3112 -36.828 38.712 37.160 1.00 0.00 TIP3 H +ATOM 33602 H2 TIP3 3112 -37.114 38.807 38.674 1.00 0.00 TIP3 H +ATOM 33603 OH2 TIP3 3113 -32.250 35.507 36.701 1.00 0.00 TIP3 O +ATOM 33604 H1 TIP3 3113 -31.626 34.753 36.732 1.00 0.00 TIP3 H +ATOM 33605 H2 TIP3 3113 -32.377 35.596 35.737 1.00 0.00 TIP3 H +ATOM 33606 OH2 TIP3 3114 -31.803 37.030 38.834 1.00 0.00 TIP3 O +ATOM 33607 H1 TIP3 3114 -32.049 36.580 37.992 1.00 0.00 TIP3 H +ATOM 33608 H2 TIP3 3114 -32.423 37.806 38.791 1.00 0.00 TIP3 H +ATOM 33609 OH2 TIP3 3115 -21.467 35.954 38.758 1.00 0.00 TIP3 O +ATOM 33610 H1 TIP3 3115 -21.203 35.317 38.072 1.00 0.00 TIP3 H +ATOM 33611 H2 TIP3 3115 -21.492 36.772 38.218 1.00 0.00 TIP3 H +ATOM 33612 OH2 TIP3 3116 -23.930 37.944 25.064 1.00 0.00 TIP3 O +ATOM 33613 H1 TIP3 3116 -23.692 37.616 25.973 1.00 0.00 TIP3 H +ATOM 33614 H2 TIP3 3116 -24.513 37.236 24.740 1.00 0.00 TIP3 H +ATOM 33615 OH2 TIP3 3117 -38.530 38.659 30.089 1.00 0.00 TIP3 O +ATOM 33616 H1 TIP3 3117 -37.940 37.892 30.006 1.00 0.00 TIP3 H +ATOM 33617 H2 TIP3 3117 -37.933 39.325 30.359 1.00 0.00 TIP3 H +ATOM 33618 OH2 TIP3 3118 -21.978 38.097 37.065 1.00 0.00 TIP3 O +ATOM 33619 H1 TIP3 3118 -22.909 38.392 37.071 1.00 0.00 TIP3 H +ATOM 33620 H2 TIP3 3118 -22.026 37.507 36.297 1.00 0.00 TIP3 H +ATOM 33621 OH2 TIP3 3119 -22.095 37.929 21.741 1.00 0.00 TIP3 O +ATOM 33622 H1 TIP3 3119 -21.564 37.276 21.279 1.00 0.00 TIP3 H +ATOM 33623 H2 TIP3 3119 -21.433 38.642 21.892 1.00 0.00 TIP3 H +ATOM 33624 OH2 TIP3 3120 -39.759 37.581 24.021 1.00 0.00 TIP3 O +ATOM 33625 H1 TIP3 3120 -40.495 37.903 24.578 1.00 0.00 TIP3 H +ATOM 33626 H2 TIP3 3120 -39.247 38.399 23.904 1.00 0.00 TIP3 H +ATOM 33627 OH2 TIP3 3121 40.658 36.539 33.386 1.00 0.00 TIP3 O +ATOM 33628 H1 TIP3 3121 39.828 36.252 33.800 1.00 0.00 TIP3 H +ATOM 33629 H2 TIP3 3121 40.253 37.147 32.720 1.00 0.00 TIP3 H +ATOM 33630 OH2 TIP3 3122 -22.967 36.190 34.957 1.00 0.00 TIP3 O +ATOM 33631 H1 TIP3 3122 -23.832 36.443 34.591 1.00 0.00 TIP3 H +ATOM 33632 H2 TIP3 3122 -22.849 35.339 34.484 1.00 0.00 TIP3 H +ATOM 33633 OH2 TIP3 3123 -29.594 37.558 29.320 1.00 0.00 TIP3 O +ATOM 33634 H1 TIP3 3123 -30.312 36.943 29.554 1.00 0.00 TIP3 H +ATOM 33635 H2 TIP3 3123 -29.101 37.045 28.664 1.00 0.00 TIP3 H +ATOM 33636 OH2 TIP3 3124 -24.604 35.698 29.374 1.00 0.00 TIP3 O +ATOM 33637 H1 TIP3 3124 -23.904 36.193 28.882 1.00 0.00 TIP3 H +ATOM 33638 H2 TIP3 3124 -25.441 36.081 29.046 1.00 0.00 TIP3 H +ATOM 33639 OH2 TIP3 3125 -23.097 37.215 27.405 1.00 0.00 TIP3 O +ATOM 33640 H1 TIP3 3125 -22.445 36.489 27.352 1.00 0.00 TIP3 H +ATOM 33641 H2 TIP3 3125 -22.477 37.872 27.783 1.00 0.00 TIP3 H +ATOM 33642 OH2 TIP3 3126 -37.143 35.946 27.162 1.00 0.00 TIP3 O +ATOM 33643 H1 TIP3 3126 -37.942 36.033 26.603 1.00 0.00 TIP3 H +ATOM 33644 H2 TIP3 3126 -36.800 35.075 26.953 1.00 0.00 TIP3 H +ATOM 33645 OH2 TIP3 3127 -38.358 35.865 22.717 1.00 0.00 TIP3 O +ATOM 33646 H1 TIP3 3127 -37.943 36.638 22.293 1.00 0.00 TIP3 H +ATOM 33647 H2 TIP3 3127 -38.990 36.379 23.291 1.00 0.00 TIP3 H +ATOM 33648 OH2 TIP3 3128 -32.743 36.042 26.891 1.00 0.00 TIP3 O +ATOM 33649 H1 TIP3 3128 -31.918 36.557 26.827 1.00 0.00 TIP3 H +ATOM 33650 H2 TIP3 3128 -32.889 36.008 27.837 1.00 0.00 TIP3 H +ATOM 33651 OH2 TIP3 3129 -27.177 36.202 28.501 1.00 0.00 TIP3 O +ATOM 33652 H1 TIP3 3129 -27.114 36.268 27.539 1.00 0.00 TIP3 H +ATOM 33653 H2 TIP3 3129 -27.524 35.296 28.648 1.00 0.00 TIP3 H +ATOM 33654 OH2 TIP3 3130 -25.869 36.144 24.163 1.00 0.00 TIP3 O +ATOM 33655 H1 TIP3 3130 -26.604 36.748 24.011 1.00 0.00 TIP3 H +ATOM 33656 H2 TIP3 3130 -26.316 35.303 24.404 1.00 0.00 TIP3 H +ATOM 33657 OH2 TIP3 3131 -36.703 37.854 21.389 1.00 0.00 TIP3 O +ATOM 33658 H1 TIP3 3131 -36.162 37.264 20.861 1.00 0.00 TIP3 H +ATOM 33659 H2 TIP3 3131 -36.014 38.261 21.932 1.00 0.00 TIP3 H +ATOM 33660 OH2 TIP3 3132 -31.715 38.299 23.787 1.00 0.00 TIP3 O +ATOM 33661 H1 TIP3 3132 -31.354 37.669 24.435 1.00 0.00 TIP3 H +ATOM 33662 H2 TIP3 3132 -31.659 39.138 24.246 1.00 0.00 TIP3 H +ATOM 33663 OH2 TIP3 3133 -37.440 36.734 36.660 1.00 0.00 TIP3 O +ATOM 33664 H1 TIP3 3133 -37.752 35.857 36.934 1.00 0.00 TIP3 H +ATOM 33665 H2 TIP3 3133 -36.507 36.703 36.994 1.00 0.00 TIP3 H +ATOM 33666 OH2 TIP3 3134 -35.392 36.160 38.180 1.00 0.00 TIP3 O +ATOM 33667 H1 TIP3 3134 -34.504 35.795 38.008 1.00 0.00 TIP3 H +ATOM 33668 H2 TIP3 3134 -35.753 35.364 38.639 1.00 0.00 TIP3 H +ATOM 33669 OH2 TIP3 3135 -27.025 35.405 38.430 1.00 0.00 TIP3 O +ATOM 33670 H1 TIP3 3135 -26.847 34.903 39.241 1.00 0.00 TIP3 H +ATOM 33671 H2 TIP3 3135 -26.141 35.449 38.005 1.00 0.00 TIP3 H +ATOM 33672 OH2 TIP3 3136 -3.531 38.675 31.552 1.00 0.00 TIP3 O +ATOM 33673 H1 TIP3 3136 -3.333 39.150 32.382 1.00 0.00 TIP3 H +ATOM 33674 H2 TIP3 3136 -3.005 39.178 30.937 1.00 0.00 TIP3 H +ATOM 33675 OH2 TIP3 3137 -15.996 39.608 28.484 1.00 0.00 TIP3 O +ATOM 33676 H1 TIP3 3137 -15.741 40.402 27.996 1.00 0.00 TIP3 H +ATOM 33677 H2 TIP3 3137 -16.248 39.012 27.749 1.00 0.00 TIP3 H +ATOM 33678 OH2 TIP3 3138 -7.657 39.490 26.425 1.00 0.00 TIP3 O +ATOM 33679 H1 TIP3 3138 -7.448 39.335 27.377 1.00 0.00 TIP3 H +ATOM 33680 H2 TIP3 3138 -7.379 40.397 26.340 1.00 0.00 TIP3 H +ATOM 33681 OH2 TIP3 3139 -2.998 -40.644 33.938 1.00 0.00 TIP3 O +ATOM 33682 H1 TIP3 3139 -3.378 -39.791 33.662 1.00 0.00 TIP3 H +ATOM 33683 H2 TIP3 3139 -2.853 -40.512 34.876 1.00 0.00 TIP3 H +ATOM 33684 OH2 TIP3 3140 -16.949 38.502 32.485 1.00 0.00 TIP3 O +ATOM 33685 H1 TIP3 3140 -17.251 39.035 31.751 1.00 0.00 TIP3 H +ATOM 33686 H2 TIP3 3140 -17.561 38.728 33.228 1.00 0.00 TIP3 H +ATOM 33687 OH2 TIP3 3141 -6.206 38.618 28.688 1.00 0.00 TIP3 O +ATOM 33688 H1 TIP3 3141 -6.715 38.190 29.389 1.00 0.00 TIP3 H +ATOM 33689 H2 TIP3 3141 -5.831 39.382 29.168 1.00 0.00 TIP3 H +ATOM 33690 OH2 TIP3 3142 -5.922 37.790 32.621 1.00 0.00 TIP3 O +ATOM 33691 H1 TIP3 3142 -6.733 38.251 32.335 1.00 0.00 TIP3 H +ATOM 33692 H2 TIP3 3142 -5.261 38.127 31.970 1.00 0.00 TIP3 H +ATOM 33693 OH2 TIP3 3143 -13.044 35.818 29.959 1.00 0.00 TIP3 O +ATOM 33694 H1 TIP3 3143 -13.199 34.864 29.863 1.00 0.00 TIP3 H +ATOM 33695 H2 TIP3 3143 -13.920 36.138 30.258 1.00 0.00 TIP3 H +ATOM 33696 OH2 TIP3 3144 -4.663 35.704 23.043 1.00 0.00 TIP3 O +ATOM 33697 H1 TIP3 3144 -5.599 35.943 23.203 1.00 0.00 TIP3 H +ATOM 33698 H2 TIP3 3144 -4.424 36.504 22.567 1.00 0.00 TIP3 H +ATOM 33699 OH2 TIP3 3145 -15.596 36.728 30.636 1.00 0.00 TIP3 O +ATOM 33700 H1 TIP3 3145 -16.515 36.534 30.332 1.00 0.00 TIP3 H +ATOM 33701 H2 TIP3 3145 -15.753 37.537 31.152 1.00 0.00 TIP3 H +ATOM 33702 OH2 TIP3 3146 -10.964 36.350 34.084 1.00 0.00 TIP3 O +ATOM 33703 H1 TIP3 3146 -10.584 35.971 34.893 1.00 0.00 TIP3 H +ATOM 33704 H2 TIP3 3146 -11.941 36.255 34.222 1.00 0.00 TIP3 H +ATOM 33705 OH2 TIP3 3147 -11.072 38.257 22.224 1.00 0.00 TIP3 O +ATOM 33706 H1 TIP3 3147 -11.739 38.770 22.725 1.00 0.00 TIP3 H +ATOM 33707 H2 TIP3 3147 -11.569 38.009 21.441 1.00 0.00 TIP3 H +ATOM 33708 OH2 TIP3 3148 -14.629 38.730 20.469 1.00 0.00 TIP3 O +ATOM 33709 H1 TIP3 3148 -15.062 38.805 21.348 1.00 0.00 TIP3 H +ATOM 33710 H2 TIP3 3148 -14.901 39.624 20.128 1.00 0.00 TIP3 H +ATOM 33711 OH2 TIP3 3149 -21.154 39.127 27.637 1.00 0.00 TIP3 O +ATOM 33712 H1 TIP3 3149 -20.504 38.960 28.346 1.00 0.00 TIP3 H +ATOM 33713 H2 TIP3 3149 -20.781 38.637 26.874 1.00 0.00 TIP3 H +ATOM 33714 OH2 TIP3 3150 -20.123 -40.910 22.803 1.00 0.00 TIP3 O +ATOM 33715 H1 TIP3 3150 -19.500 -40.302 22.370 1.00 0.00 TIP3 H +ATOM 33716 H2 TIP3 3150 -20.620 -40.277 23.347 1.00 0.00 TIP3 H +ATOM 33717 OH2 TIP3 3151 -13.354 38.741 28.105 1.00 0.00 TIP3 O +ATOM 33718 H1 TIP3 3151 -14.106 39.324 28.301 1.00 0.00 TIP3 H +ATOM 33719 H2 TIP3 3151 -12.517 39.215 28.365 1.00 0.00 TIP3 H +ATOM 33720 OH2 TIP3 3152 -8.474 38.551 31.126 1.00 0.00 TIP3 O +ATOM 33721 H1 TIP3 3152 -9.227 38.666 31.759 1.00 0.00 TIP3 H +ATOM 33722 H2 TIP3 3152 -9.003 38.342 30.332 1.00 0.00 TIP3 H +ATOM 33723 OH2 TIP3 3153 -16.682 38.282 26.148 1.00 0.00 TIP3 O +ATOM 33724 H1 TIP3 3153 -17.040 37.372 26.165 1.00 0.00 TIP3 H +ATOM 33725 H2 TIP3 3153 -15.889 38.193 25.604 1.00 0.00 TIP3 H +ATOM 33726 OH2 TIP3 3154 -8.564 39.566 21.955 1.00 0.00 TIP3 O +ATOM 33727 H1 TIP3 3154 -9.532 39.515 22.034 1.00 0.00 TIP3 H +ATOM 33728 H2 TIP3 3154 -8.326 40.407 22.372 1.00 0.00 TIP3 H +ATOM 33729 OH2 TIP3 3155 -18.746 39.195 34.411 1.00 0.00 TIP3 O +ATOM 33730 H1 TIP3 3155 -19.656 39.509 34.444 1.00 0.00 TIP3 H +ATOM 33731 H2 TIP3 3155 -18.806 38.380 34.934 1.00 0.00 TIP3 H +ATOM 33732 OH2 TIP3 3156 -9.946 38.805 33.390 1.00 0.00 TIP3 O +ATOM 33733 H1 TIP3 3156 -9.404 39.085 34.123 1.00 0.00 TIP3 H +ATOM 33734 H2 TIP3 3156 -10.403 38.019 33.744 1.00 0.00 TIP3 H +ATOM 33735 OH2 TIP3 3157 -9.172 38.507 24.498 1.00 0.00 TIP3 O +ATOM 33736 H1 TIP3 3157 -8.904 38.989 23.705 1.00 0.00 TIP3 H +ATOM 33737 H2 TIP3 3157 -8.767 39.001 25.252 1.00 0.00 TIP3 H +ATOM 33738 OH2 TIP3 3158 -11.220 37.280 26.006 1.00 0.00 TIP3 O +ATOM 33739 H1 TIP3 3158 -11.488 37.828 26.776 1.00 0.00 TIP3 H +ATOM 33740 H2 TIP3 3158 -10.469 37.857 25.733 1.00 0.00 TIP3 H +ATOM 33741 OH2 TIP3 3159 -15.433 38.494 22.943 1.00 0.00 TIP3 O +ATOM 33742 H1 TIP3 3159 -15.608 39.331 23.384 1.00 0.00 TIP3 H +ATOM 33743 H2 TIP3 3159 -14.565 38.204 23.293 1.00 0.00 TIP3 H +ATOM 33744 OH2 TIP3 3160 -5.524 38.884 35.298 1.00 0.00 TIP3 O +ATOM 33745 H1 TIP3 3160 -6.270 39.496 35.229 1.00 0.00 TIP3 H +ATOM 33746 H2 TIP3 3160 -5.093 38.987 34.438 1.00 0.00 TIP3 H +ATOM 33747 OH2 TIP3 3161 -18.120 36.328 29.883 1.00 0.00 TIP3 O +ATOM 33748 H1 TIP3 3161 -18.298 36.350 28.914 1.00 0.00 TIP3 H +ATOM 33749 H2 TIP3 3161 -18.588 35.489 30.112 1.00 0.00 TIP3 H +ATOM 33750 OH2 TIP3 3162 -14.423 38.458 33.440 1.00 0.00 TIP3 O +ATOM 33751 H1 TIP3 3162 -13.898 39.011 32.855 1.00 0.00 TIP3 H +ATOM 33752 H2 TIP3 3162 -15.357 38.583 33.159 1.00 0.00 TIP3 H +ATOM 33753 OH2 TIP3 3163 -13.635 36.070 34.010 1.00 0.00 TIP3 O +ATOM 33754 H1 TIP3 3163 -13.845 37.026 33.878 1.00 0.00 TIP3 H +ATOM 33755 H2 TIP3 3163 -14.366 35.672 33.509 1.00 0.00 TIP3 H +ATOM 33756 OH2 TIP3 3164 -9.746 39.269 36.475 1.00 0.00 TIP3 O +ATOM 33757 H1 TIP3 3164 -10.577 39.633 36.786 1.00 0.00 TIP3 H +ATOM 33758 H2 TIP3 3164 -9.377 38.996 37.325 1.00 0.00 TIP3 H +ATOM 33759 OH2 TIP3 3165 -7.956 37.987 38.772 1.00 0.00 TIP3 O +ATOM 33760 H1 TIP3 3165 -8.142 37.025 38.710 1.00 0.00 TIP3 H +ATOM 33761 H2 TIP3 3165 -8.282 38.218 39.665 1.00 0.00 TIP3 H +ATOM 33762 OH2 TIP3 3166 -18.259 39.312 37.865 1.00 0.00 TIP3 O +ATOM 33763 H1 TIP3 3166 -18.128 38.617 37.189 1.00 0.00 TIP3 H +ATOM 33764 H2 TIP3 3166 -18.454 38.801 38.669 1.00 0.00 TIP3 H +ATOM 33765 OH2 TIP3 3167 -13.390 35.507 36.690 1.00 0.00 TIP3 O +ATOM 33766 H1 TIP3 3167 -12.746 34.772 36.705 1.00 0.00 TIP3 H +ATOM 33767 H2 TIP3 3167 -13.524 35.590 35.723 1.00 0.00 TIP3 H +ATOM 33768 OH2 TIP3 3168 -13.009 37.018 38.863 1.00 0.00 TIP3 O +ATOM 33769 H1 TIP3 3168 -13.234 36.548 38.024 1.00 0.00 TIP3 H +ATOM 33770 H2 TIP3 3168 -13.607 37.798 38.805 1.00 0.00 TIP3 H +ATOM 33771 OH2 TIP3 3169 -2.801 35.927 38.657 1.00 0.00 TIP3 O +ATOM 33772 H1 TIP3 3169 -2.300 35.280 38.125 1.00 0.00 TIP3 H +ATOM 33773 H2 TIP3 3169 -2.596 36.763 38.215 1.00 0.00 TIP3 H +ATOM 33774 OH2 TIP3 3170 -4.859 37.752 25.186 1.00 0.00 TIP3 O +ATOM 33775 H1 TIP3 3170 -4.872 37.476 26.129 1.00 0.00 TIP3 H +ATOM 33776 H2 TIP3 3170 -5.704 37.414 24.868 1.00 0.00 TIP3 H +ATOM 33777 OH2 TIP3 3171 -19.404 38.752 29.700 1.00 0.00 TIP3 O +ATOM 33778 H1 TIP3 3171 -19.130 37.840 29.951 1.00 0.00 TIP3 H +ATOM 33779 H2 TIP3 3171 -19.177 39.261 30.459 1.00 0.00 TIP3 H +ATOM 33780 OH2 TIP3 3172 -3.137 38.285 36.967 1.00 0.00 TIP3 O +ATOM 33781 H1 TIP3 3172 -4.106 38.379 37.077 1.00 0.00 TIP3 H +ATOM 33782 H2 TIP3 3172 -3.105 37.523 36.360 1.00 0.00 TIP3 H +ATOM 33783 OH2 TIP3 3173 -20.900 38.150 25.033 1.00 0.00 TIP3 O +ATOM 33784 H1 TIP3 3173 -21.850 38.106 24.838 1.00 0.00 TIP3 H +ATOM 33785 H2 TIP3 3173 -20.534 38.358 24.145 1.00 0.00 TIP3 H +ATOM 33786 OH2 TIP3 3174 -20.916 36.721 33.207 1.00 0.00 TIP3 O +ATOM 33787 H1 TIP3 3174 -21.599 36.455 33.850 1.00 0.00 TIP3 H +ATOM 33788 H2 TIP3 3174 -21.416 37.316 32.627 1.00 0.00 TIP3 H +ATOM 33789 OH2 TIP3 3175 -4.065 36.262 34.991 1.00 0.00 TIP3 O +ATOM 33790 H1 TIP3 3175 -4.738 36.618 34.394 1.00 0.00 TIP3 H +ATOM 33791 H2 TIP3 3175 -3.827 35.433 34.508 1.00 0.00 TIP3 H +ATOM 33792 OH2 TIP3 3176 -10.602 37.115 29.613 1.00 0.00 TIP3 O +ATOM 33793 H1 TIP3 3176 -11.545 36.889 29.520 1.00 0.00 TIP3 H +ATOM 33794 H2 TIP3 3176 -10.322 37.190 28.692 1.00 0.00 TIP3 H +ATOM 33795 OH2 TIP3 3177 -5.634 35.611 29.274 1.00 0.00 TIP3 O +ATOM 33796 H1 TIP3 3177 -5.087 36.297 28.834 1.00 0.00 TIP3 H +ATOM 33797 H2 TIP3 3177 -6.541 35.987 29.110 1.00 0.00 TIP3 H +ATOM 33798 OH2 TIP3 3178 -4.042 36.868 27.538 1.00 0.00 TIP3 O +ATOM 33799 H1 TIP3 3178 -3.353 36.301 27.140 1.00 0.00 TIP3 H +ATOM 33800 H2 TIP3 3178 -3.654 37.749 27.722 1.00 0.00 TIP3 H +ATOM 33801 OH2 TIP3 3179 -18.385 36.192 27.098 1.00 0.00 TIP3 O +ATOM 33802 H1 TIP3 3179 -19.207 36.000 26.618 1.00 0.00 TIP3 H +ATOM 33803 H2 TIP3 3179 -17.964 35.316 27.054 1.00 0.00 TIP3 H +ATOM 33804 OH2 TIP3 3180 -13.992 36.037 26.928 1.00 0.00 TIP3 O +ATOM 33805 H1 TIP3 3180 -13.150 36.501 26.770 1.00 0.00 TIP3 H +ATOM 33806 H2 TIP3 3180 -13.985 36.009 27.884 1.00 0.00 TIP3 H +ATOM 33807 OH2 TIP3 3181 -8.076 36.038 28.422 1.00 0.00 TIP3 O +ATOM 33808 H1 TIP3 3181 -8.379 36.359 27.574 1.00 0.00 TIP3 H +ATOM 33809 H2 TIP3 3181 -8.720 35.329 28.648 1.00 0.00 TIP3 H +ATOM 33810 OH2 TIP3 3182 -7.118 36.166 24.059 1.00 0.00 TIP3 O +ATOM 33811 H1 TIP3 3182 -7.751 36.905 24.056 1.00 0.00 TIP3 H +ATOM 33812 H2 TIP3 3182 -7.646 35.487 24.516 1.00 0.00 TIP3 H +ATOM 33813 OH2 TIP3 3183 -12.989 38.224 23.996 1.00 0.00 TIP3 O +ATOM 33814 H1 TIP3 3183 -12.512 37.627 24.607 1.00 0.00 TIP3 H +ATOM 33815 H2 TIP3 3183 -12.768 39.089 24.354 1.00 0.00 TIP3 H +ATOM 33816 OH2 TIP3 3184 -18.548 36.801 36.547 1.00 0.00 TIP3 O +ATOM 33817 H1 TIP3 3184 -18.983 36.021 36.937 1.00 0.00 TIP3 H +ATOM 33818 H2 TIP3 3184 -17.657 36.736 36.959 1.00 0.00 TIP3 H +ATOM 33819 OH2 TIP3 3185 -16.547 36.158 38.275 1.00 0.00 TIP3 O +ATOM 33820 H1 TIP3 3185 -15.667 35.844 37.992 1.00 0.00 TIP3 H +ATOM 33821 H2 TIP3 3185 -16.931 35.316 38.574 1.00 0.00 TIP3 H +ATOM 33822 OH2 TIP3 3186 -8.116 35.322 38.294 1.00 0.00 TIP3 O +ATOM 33823 H1 TIP3 3186 -8.117 34.961 39.209 1.00 0.00 TIP3 H +ATOM 33824 H2 TIP3 3186 -7.158 35.397 38.140 1.00 0.00 TIP3 H +ATOM 33825 OH2 TIP3 3187 15.263 38.769 31.515 1.00 0.00 TIP3 O +ATOM 33826 H1 TIP3 3187 15.567 39.125 32.382 1.00 0.00 TIP3 H +ATOM 33827 H2 TIP3 3187 15.932 39.107 30.919 1.00 0.00 TIP3 H +ATOM 33828 OH2 TIP3 3188 2.983 39.518 28.468 1.00 0.00 TIP3 O +ATOM 33829 H1 TIP3 3188 3.149 40.377 28.060 1.00 0.00 TIP3 H +ATOM 33830 H2 TIP3 3188 2.620 39.000 27.731 1.00 0.00 TIP3 H +ATOM 33831 OH2 TIP3 3189 10.938 39.552 26.511 1.00 0.00 TIP3 O +ATOM 33832 H1 TIP3 3189 11.402 39.258 27.337 1.00 0.00 TIP3 H +ATOM 33833 H2 TIP3 3189 11.498 40.300 26.273 1.00 0.00 TIP3 H +ATOM 33834 OH2 TIP3 3190 15.873 -40.671 33.924 1.00 0.00 TIP3 O +ATOM 33835 H1 TIP3 3190 15.524 -39.778 33.716 1.00 0.00 TIP3 H +ATOM 33836 H2 TIP3 3190 16.064 -40.518 34.864 1.00 0.00 TIP3 H +ATOM 33837 OH2 TIP3 3191 1.925 38.460 32.446 1.00 0.00 TIP3 O +ATOM 33838 H1 TIP3 3191 1.663 39.080 31.765 1.00 0.00 TIP3 H +ATOM 33839 H2 TIP3 3191 1.352 38.726 33.200 1.00 0.00 TIP3 H +ATOM 33840 OH2 TIP3 3192 12.512 38.720 28.632 1.00 0.00 TIP3 O +ATOM 33841 H1 TIP3 3192 12.282 38.112 29.352 1.00 0.00 TIP3 H +ATOM 33842 H2 TIP3 3192 13.079 39.339 29.135 1.00 0.00 TIP3 H +ATOM 33843 OH2 TIP3 3193 12.934 37.734 32.527 1.00 0.00 TIP3 O +ATOM 33844 H1 TIP3 3193 12.174 38.312 32.355 1.00 0.00 TIP3 H +ATOM 33845 H2 TIP3 3193 13.659 38.149 32.000 1.00 0.00 TIP3 H +ATOM 33846 OH2 TIP3 3194 5.852 35.825 30.002 1.00 0.00 TIP3 O +ATOM 33847 H1 TIP3 3194 5.651 34.877 29.853 1.00 0.00 TIP3 H +ATOM 33848 H2 TIP3 3194 4.954 36.150 30.235 1.00 0.00 TIP3 H +ATOM 33849 OH2 TIP3 3195 3.263 36.712 30.600 1.00 0.00 TIP3 O +ATOM 33850 H1 TIP3 3195 2.338 36.544 30.345 1.00 0.00 TIP3 H +ATOM 33851 H2 TIP3 3195 3.150 37.507 31.156 1.00 0.00 TIP3 H +ATOM 33852 OH2 TIP3 3196 7.548 36.729 34.628 1.00 0.00 TIP3 O +ATOM 33853 H1 TIP3 3196 7.958 36.068 35.206 1.00 0.00 TIP3 H +ATOM 33854 H2 TIP3 3196 6.694 36.294 34.392 1.00 0.00 TIP3 H +ATOM 33855 OH2 TIP3 3197 7.586 38.898 21.458 1.00 0.00 TIP3 O +ATOM 33856 H1 TIP3 3197 7.193 38.900 22.350 1.00 0.00 TIP3 H +ATOM 33857 H2 TIP3 3197 7.230 38.097 21.048 1.00 0.00 TIP3 H +ATOM 33858 OH2 TIP3 3198 4.338 39.098 20.502 1.00 0.00 TIP3 O +ATOM 33859 H1 TIP3 3198 3.903 38.850 21.327 1.00 0.00 TIP3 H +ATOM 33860 H2 TIP3 3198 3.778 39.798 20.156 1.00 0.00 TIP3 H +ATOM 33861 OH2 TIP3 3199 -2.536 39.321 27.743 1.00 0.00 TIP3 O +ATOM 33862 H1 TIP3 3199 -1.816 39.315 28.411 1.00 0.00 TIP3 H +ATOM 33863 H2 TIP3 3199 -2.115 39.218 26.875 1.00 0.00 TIP3 H +ATOM 33864 OH2 TIP3 3200 5.899 38.876 27.883 1.00 0.00 TIP3 O +ATOM 33865 H1 TIP3 3200 5.008 39.214 28.092 1.00 0.00 TIP3 H +ATOM 33866 H2 TIP3 3200 6.449 39.193 28.623 1.00 0.00 TIP3 H +ATOM 33867 OH2 TIP3 3201 10.339 38.511 31.061 1.00 0.00 TIP3 O +ATOM 33868 H1 TIP3 3201 9.638 38.700 31.725 1.00 0.00 TIP3 H +ATOM 33869 H2 TIP3 3201 9.815 38.387 30.252 1.00 0.00 TIP3 H +ATOM 33870 OH2 TIP3 3202 2.075 38.247 26.147 1.00 0.00 TIP3 O +ATOM 33871 H1 TIP3 3202 1.887 37.291 26.197 1.00 0.00 TIP3 H +ATOM 33872 H2 TIP3 3202 2.905 38.215 25.642 1.00 0.00 TIP3 H +ATOM 33873 OH2 TIP3 3203 0.096 39.233 34.528 1.00 0.00 TIP3 O +ATOM 33874 H1 TIP3 3203 -0.813 39.435 34.286 1.00 0.00 TIP3 H +ATOM 33875 H2 TIP3 3203 0.047 38.338 34.896 1.00 0.00 TIP3 H +ATOM 33876 OH2 TIP3 3204 9.024 38.615 33.391 1.00 0.00 TIP3 O +ATOM 33877 H1 TIP3 3204 9.413 39.162 34.091 1.00 0.00 TIP3 H +ATOM 33878 H2 TIP3 3204 8.321 38.149 33.893 1.00 0.00 TIP3 H +ATOM 33879 OH2 TIP3 3205 9.590 38.648 24.473 1.00 0.00 TIP3 O +ATOM 33880 H1 TIP3 3205 9.878 39.079 23.668 1.00 0.00 TIP3 H +ATOM 33881 H2 TIP3 3205 10.153 39.016 25.194 1.00 0.00 TIP3 H +ATOM 33882 OH2 TIP3 3206 7.721 37.389 26.200 1.00 0.00 TIP3 O +ATOM 33883 H1 TIP3 3206 7.340 37.970 26.890 1.00 0.00 TIP3 H +ATOM 33884 H2 TIP3 3206 8.384 37.977 25.778 1.00 0.00 TIP3 H +ATOM 33885 OH2 TIP3 3207 3.338 38.399 22.985 1.00 0.00 TIP3 O +ATOM 33886 H1 TIP3 3207 3.274 39.316 23.296 1.00 0.00 TIP3 H +ATOM 33887 H2 TIP3 3207 4.283 38.179 23.137 1.00 0.00 TIP3 H +ATOM 33888 OH2 TIP3 3208 13.328 38.907 35.254 1.00 0.00 TIP3 O +ATOM 33889 H1 TIP3 3208 12.644 39.595 35.294 1.00 0.00 TIP3 H +ATOM 33890 H2 TIP3 3208 13.829 39.089 34.452 1.00 0.00 TIP3 H +ATOM 33891 OH2 TIP3 3209 0.649 36.336 29.884 1.00 0.00 TIP3 O +ATOM 33892 H1 TIP3 3209 0.702 36.271 28.913 1.00 0.00 TIP3 H +ATOM 33893 H2 TIP3 3209 0.379 35.429 30.150 1.00 0.00 TIP3 H +ATOM 33894 OH2 TIP3 3210 4.467 38.442 33.445 1.00 0.00 TIP3 O +ATOM 33895 H1 TIP3 3210 4.954 39.040 32.867 1.00 0.00 TIP3 H +ATOM 33896 H2 TIP3 3210 3.530 38.541 33.166 1.00 0.00 TIP3 H +ATOM 33897 OH2 TIP3 3211 5.160 35.994 33.914 1.00 0.00 TIP3 O +ATOM 33898 H1 TIP3 3211 4.987 36.965 33.874 1.00 0.00 TIP3 H +ATOM 33899 H2 TIP3 3211 4.353 35.671 33.481 1.00 0.00 TIP3 H +ATOM 33900 OH2 TIP3 3212 9.071 39.253 36.461 1.00 0.00 TIP3 O +ATOM 33901 H1 TIP3 3212 8.312 39.677 36.855 1.00 0.00 TIP3 H +ATOM 33902 H2 TIP3 3212 9.553 39.084 37.291 1.00 0.00 TIP3 H +ATOM 33903 OH2 TIP3 3213 10.874 37.973 38.720 1.00 0.00 TIP3 O +ATOM 33904 H1 TIP3 3213 10.731 37.001 38.675 1.00 0.00 TIP3 H +ATOM 33905 H2 TIP3 3213 10.545 38.223 39.588 1.00 0.00 TIP3 H +ATOM 33906 OH2 TIP3 3214 0.519 39.373 37.847 1.00 0.00 TIP3 O +ATOM 33907 H1 TIP3 3214 0.745 38.662 37.206 1.00 0.00 TIP3 H +ATOM 33908 H2 TIP3 3214 0.451 38.846 38.675 1.00 0.00 TIP3 H +ATOM 33909 OH2 TIP3 3215 5.451 35.554 36.701 1.00 0.00 TIP3 O +ATOM 33910 H1 TIP3 3215 6.064 34.777 36.750 1.00 0.00 TIP3 H +ATOM 33911 H2 TIP3 3215 5.302 35.571 35.737 1.00 0.00 TIP3 H +ATOM 33912 OH2 TIP3 3216 5.840 37.012 38.885 1.00 0.00 TIP3 O +ATOM 33913 H1 TIP3 3216 5.639 36.574 38.022 1.00 0.00 TIP3 H +ATOM 33914 H2 TIP3 3216 5.268 37.804 38.816 1.00 0.00 TIP3 H +ATOM 33915 OH2 TIP3 3217 16.071 35.916 38.664 1.00 0.00 TIP3 O +ATOM 33916 H1 TIP3 3217 16.524 35.304 38.064 1.00 0.00 TIP3 H +ATOM 33917 H2 TIP3 3217 16.233 36.774 38.225 1.00 0.00 TIP3 H +ATOM 33918 OH2 TIP3 3218 13.927 37.898 25.201 1.00 0.00 TIP3 O +ATOM 33919 H1 TIP3 3218 14.084 37.533 26.105 1.00 0.00 TIP3 H +ATOM 33920 H2 TIP3 3218 13.188 37.373 24.902 1.00 0.00 TIP3 H +ATOM 33921 OH2 TIP3 3219 -0.550 38.707 29.630 1.00 0.00 TIP3 O +ATOM 33922 H1 TIP3 3219 -0.193 37.874 30.018 1.00 0.00 TIP3 H +ATOM 33923 H2 TIP3 3219 -0.410 39.298 30.370 1.00 0.00 TIP3 H +ATOM 33924 OH2 TIP3 3220 15.731 38.119 37.064 1.00 0.00 TIP3 O +ATOM 33925 H1 TIP3 3220 14.792 38.384 37.103 1.00 0.00 TIP3 H +ATOM 33926 H2 TIP3 3220 15.704 37.465 36.353 1.00 0.00 TIP3 H +ATOM 33927 OH2 TIP3 3221 -2.042 38.152 24.921 1.00 0.00 TIP3 O +ATOM 33928 H1 TIP3 3221 -3.008 38.230 24.741 1.00 0.00 TIP3 H +ATOM 33929 H2 TIP3 3221 -1.657 38.557 24.136 1.00 0.00 TIP3 H +ATOM 33930 OH2 TIP3 3222 -2.029 36.731 33.193 1.00 0.00 TIP3 O +ATOM 33931 H1 TIP3 3222 -2.669 36.465 33.870 1.00 0.00 TIP3 H +ATOM 33932 H2 TIP3 3222 -2.554 37.343 32.647 1.00 0.00 TIP3 H +ATOM 33933 OH2 TIP3 3223 14.689 36.183 34.980 1.00 0.00 TIP3 O +ATOM 33934 H1 TIP3 3223 13.869 36.451 34.541 1.00 0.00 TIP3 H +ATOM 33935 H2 TIP3 3223 14.892 35.344 34.513 1.00 0.00 TIP3 H +ATOM 33936 OH2 TIP3 3224 8.141 37.518 29.371 1.00 0.00 TIP3 O +ATOM 33937 H1 TIP3 3224 7.372 36.943 29.527 1.00 0.00 TIP3 H +ATOM 33938 H2 TIP3 3224 8.579 37.058 28.641 1.00 0.00 TIP3 H +ATOM 33939 OH2 TIP3 3225 13.165 35.677 29.377 1.00 0.00 TIP3 O +ATOM 33940 H1 TIP3 3225 13.776 36.242 28.852 1.00 0.00 TIP3 H +ATOM 33941 H2 TIP3 3225 12.290 35.995 29.063 1.00 0.00 TIP3 H +ATOM 33942 OH2 TIP3 3226 14.828 36.888 27.549 1.00 0.00 TIP3 O +ATOM 33943 H1 TIP3 3226 15.571 36.356 27.188 1.00 0.00 TIP3 H +ATOM 33944 H2 TIP3 3226 15.311 37.708 27.780 1.00 0.00 TIP3 H +ATOM 33945 OH2 TIP3 3227 0.715 36.039 27.072 1.00 0.00 TIP3 O +ATOM 33946 H1 TIP3 3227 0.008 35.781 26.460 1.00 0.00 TIP3 H +ATOM 33947 H2 TIP3 3227 1.168 35.170 27.101 1.00 0.00 TIP3 H +ATOM 33948 OH2 TIP3 3228 -0.682 36.042 22.965 1.00 0.00 TIP3 O +ATOM 33949 H1 TIP3 3228 -0.302 36.646 22.297 1.00 0.00 TIP3 H +ATOM 33950 H2 TIP3 3228 -1.400 36.578 23.313 1.00 0.00 TIP3 H +ATOM 33951 OH2 TIP3 3229 4.958 36.057 26.826 1.00 0.00 TIP3 O +ATOM 33952 H1 TIP3 3229 5.787 36.567 26.832 1.00 0.00 TIP3 H +ATOM 33953 H2 TIP3 3229 4.837 35.954 27.774 1.00 0.00 TIP3 H +ATOM 33954 OH2 TIP3 3230 10.634 36.160 28.534 1.00 0.00 TIP3 O +ATOM 33955 H1 TIP3 3230 10.559 36.279 27.584 1.00 0.00 TIP3 H +ATOM 33956 H2 TIP3 3230 10.175 35.299 28.674 1.00 0.00 TIP3 H +ATOM 33957 OH2 TIP3 3231 0.999 37.896 21.375 1.00 0.00 TIP3 O +ATOM 33958 H1 TIP3 3231 1.542 37.356 20.791 1.00 0.00 TIP3 H +ATOM 33959 H2 TIP3 3231 1.720 38.216 21.949 1.00 0.00 TIP3 H +ATOM 33960 OH2 TIP3 3232 6.096 38.239 23.777 1.00 0.00 TIP3 O +ATOM 33961 H1 TIP3 3232 6.348 37.644 24.498 1.00 0.00 TIP3 H +ATOM 33962 H2 TIP3 3232 6.081 39.091 24.223 1.00 0.00 TIP3 H +ATOM 33963 OH2 TIP3 3233 0.311 36.810 36.577 1.00 0.00 TIP3 O +ATOM 33964 H1 TIP3 3233 -0.115 36.004 36.931 1.00 0.00 TIP3 H +ATOM 33965 H2 TIP3 3233 1.229 36.676 36.921 1.00 0.00 TIP3 H +ATOM 33966 OH2 TIP3 3234 2.348 36.102 38.208 1.00 0.00 TIP3 O +ATOM 33967 H1 TIP3 3234 3.242 35.777 37.982 1.00 0.00 TIP3 H +ATOM 33968 H2 TIP3 3234 1.984 35.304 38.639 1.00 0.00 TIP3 H +ATOM 33969 OH2 TIP3 3235 10.699 35.366 38.315 1.00 0.00 TIP3 O +ATOM 33970 H1 TIP3 3235 10.751 34.943 39.192 1.00 0.00 TIP3 H +ATOM 33971 H2 TIP3 3235 11.651 35.395 38.069 1.00 0.00 TIP3 H +ATOM 33972 OH2 TIP3 3236 34.100 38.808 31.496 1.00 0.00 TIP3 O +ATOM 33973 H1 TIP3 3236 34.408 39.173 32.349 1.00 0.00 TIP3 H +ATOM 33974 H2 TIP3 3236 34.807 39.064 30.882 1.00 0.00 TIP3 H +ATOM 33975 OH2 TIP3 3237 21.680 39.562 28.503 1.00 0.00 TIP3 O +ATOM 33976 H1 TIP3 3237 22.061 40.330 28.057 1.00 0.00 TIP3 H +ATOM 33977 H2 TIP3 3237 21.556 38.948 27.754 1.00 0.00 TIP3 H +ATOM 33978 OH2 TIP3 3238 29.784 39.545 26.566 1.00 0.00 TIP3 O +ATOM 33979 H1 TIP3 3238 30.303 39.210 27.340 1.00 0.00 TIP3 H +ATOM 33980 H2 TIP3 3238 30.393 40.220 26.262 1.00 0.00 TIP3 H +ATOM 33981 OH2 TIP3 3239 34.774 -40.612 33.941 1.00 0.00 TIP3 O +ATOM 33982 H1 TIP3 3239 34.352 -39.761 33.706 1.00 0.00 TIP3 H +ATOM 33983 H2 TIP3 3239 34.868 -40.506 34.901 1.00 0.00 TIP3 H +ATOM 33984 OH2 TIP3 3240 20.822 38.520 32.484 1.00 0.00 TIP3 O +ATOM 33985 H1 TIP3 3240 20.480 39.050 31.760 1.00 0.00 TIP3 H +ATOM 33986 H2 TIP3 3240 20.188 38.739 33.221 1.00 0.00 TIP3 H +ATOM 33987 OH2 TIP3 3241 31.318 38.770 28.676 1.00 0.00 TIP3 O +ATOM 33988 H1 TIP3 3241 31.160 38.119 29.379 1.00 0.00 TIP3 H +ATOM 33989 H2 TIP3 3241 31.968 39.340 29.128 1.00 0.00 TIP3 H +ATOM 33990 OH2 TIP3 3242 31.797 37.799 32.630 1.00 0.00 TIP3 O +ATOM 33991 H1 TIP3 3242 30.984 38.249 32.355 1.00 0.00 TIP3 H +ATOM 33992 H2 TIP3 3242 32.459 38.133 31.979 1.00 0.00 TIP3 H +ATOM 33993 OH2 TIP3 3243 24.690 35.797 29.957 1.00 0.00 TIP3 O +ATOM 33994 H1 TIP3 3243 24.536 34.837 29.881 1.00 0.00 TIP3 H +ATOM 33995 H2 TIP3 3243 23.814 36.124 30.248 1.00 0.00 TIP3 H +ATOM 33996 OH2 TIP3 3244 22.124 36.697 30.672 1.00 0.00 TIP3 O +ATOM 33997 H1 TIP3 3244 21.219 36.547 30.323 1.00 0.00 TIP3 H +ATOM 33998 H2 TIP3 3244 21.987 37.541 31.133 1.00 0.00 TIP3 H +ATOM 33999 OH2 TIP3 3245 26.758 36.357 34.084 1.00 0.00 TIP3 O +ATOM 34000 H1 TIP3 3245 27.161 35.960 34.878 1.00 0.00 TIP3 H +ATOM 34001 H2 TIP3 3245 25.786 36.239 34.225 1.00 0.00 TIP3 H +ATOM 34002 OH2 TIP3 3246 26.294 39.142 21.907 1.00 0.00 TIP3 O +ATOM 34003 H1 TIP3 3246 25.935 38.800 22.746 1.00 0.00 TIP3 H +ATOM 34004 H2 TIP3 3246 26.257 38.326 21.369 1.00 0.00 TIP3 H +ATOM 34005 OH2 TIP3 3247 16.580 39.148 27.649 1.00 0.00 TIP3 O +ATOM 34006 H1 TIP3 3247 17.151 38.944 28.421 1.00 0.00 TIP3 H +ATOM 34007 H2 TIP3 3247 16.943 38.600 26.921 1.00 0.00 TIP3 H +ATOM 34008 OH2 TIP3 3248 17.562 -40.890 22.883 1.00 0.00 TIP3 O +ATOM 34009 H1 TIP3 3248 18.178 -40.350 22.369 1.00 0.00 TIP3 H +ATOM 34010 H2 TIP3 3248 16.923 -40.259 23.256 1.00 0.00 TIP3 H +ATOM 34011 OH2 TIP3 3249 24.951 38.994 28.042 1.00 0.00 TIP3 O +ATOM 34012 H1 TIP3 3249 24.026 39.280 28.044 1.00 0.00 TIP3 H +ATOM 34013 H2 TIP3 3249 25.355 39.282 28.870 1.00 0.00 TIP3 H +ATOM 34014 OH2 TIP3 3250 29.206 38.594 31.055 1.00 0.00 TIP3 O +ATOM 34015 H1 TIP3 3250 28.501 38.650 31.743 1.00 0.00 TIP3 H +ATOM 34016 H2 TIP3 3250 28.672 38.346 30.281 1.00 0.00 TIP3 H +ATOM 34017 OH2 TIP3 3251 20.641 38.184 26.157 1.00 0.00 TIP3 O +ATOM 34018 H1 TIP3 3251 20.668 37.212 26.165 1.00 0.00 TIP3 H +ATOM 34019 H2 TIP3 3251 21.555 38.364 25.820 1.00 0.00 TIP3 H +ATOM 34020 OH2 TIP3 3252 29.093 39.529 22.228 1.00 0.00 TIP3 O +ATOM 34021 H1 TIP3 3252 28.164 39.477 21.889 1.00 0.00 TIP3 H +ATOM 34022 H2 TIP3 3252 29.291 40.459 22.309 1.00 0.00 TIP3 H +ATOM 34023 OH2 TIP3 3253 18.903 39.060 34.236 1.00 0.00 TIP3 O +ATOM 34024 H1 TIP3 3253 18.121 39.578 34.459 1.00 0.00 TIP3 H +ATOM 34025 H2 TIP3 3253 18.908 38.422 34.967 1.00 0.00 TIP3 H +ATOM 34026 OH2 TIP3 3254 27.724 38.809 33.374 1.00 0.00 TIP3 O +ATOM 34027 H1 TIP3 3254 28.325 39.057 34.080 1.00 0.00 TIP3 H +ATOM 34028 H2 TIP3 3254 27.330 37.990 33.736 1.00 0.00 TIP3 H +ATOM 34029 OH2 TIP3 3255 28.313 38.675 24.561 1.00 0.00 TIP3 O +ATOM 34030 H1 TIP3 3255 28.692 38.888 23.680 1.00 0.00 TIP3 H +ATOM 34031 H2 TIP3 3255 28.989 38.984 25.185 1.00 0.00 TIP3 H +ATOM 34032 OH2 TIP3 3256 26.585 37.354 26.298 1.00 0.00 TIP3 O +ATOM 34033 H1 TIP3 3256 26.155 38.025 26.868 1.00 0.00 TIP3 H +ATOM 34034 H2 TIP3 3256 27.195 37.909 25.747 1.00 0.00 TIP3 H +ATOM 34035 OH2 TIP3 3257 22.217 38.450 22.860 1.00 0.00 TIP3 O +ATOM 34036 H1 TIP3 3257 22.141 39.282 23.350 1.00 0.00 TIP3 H +ATOM 34037 H2 TIP3 3257 23.069 38.139 23.226 1.00 0.00 TIP3 H +ATOM 34038 OH2 TIP3 3258 32.269 38.932 35.301 1.00 0.00 TIP3 O +ATOM 34039 H1 TIP3 3258 31.452 39.443 35.276 1.00 0.00 TIP3 H +ATOM 34040 H2 TIP3 3258 32.615 38.980 34.398 1.00 0.00 TIP3 H +ATOM 34041 OH2 TIP3 3259 19.586 36.330 29.893 1.00 0.00 TIP3 O +ATOM 34042 H1 TIP3 3259 19.465 36.355 28.911 1.00 0.00 TIP3 H +ATOM 34043 H2 TIP3 3259 19.196 35.457 30.108 1.00 0.00 TIP3 H +ATOM 34044 OH2 TIP3 3260 23.299 38.453 33.483 1.00 0.00 TIP3 O +ATOM 34045 H1 TIP3 3260 23.821 39.017 32.898 1.00 0.00 TIP3 H +ATOM 34046 H2 TIP3 3260 22.373 38.553 33.166 1.00 0.00 TIP3 H +ATOM 34047 OH2 TIP3 3261 24.098 36.066 33.997 1.00 0.00 TIP3 O +ATOM 34048 H1 TIP3 3261 23.872 37.021 33.884 1.00 0.00 TIP3 H +ATOM 34049 H2 TIP3 3261 23.353 35.670 33.517 1.00 0.00 TIP3 H +ATOM 34050 OH2 TIP3 3262 27.949 39.329 36.478 1.00 0.00 TIP3 O +ATOM 34051 H1 TIP3 3262 27.133 39.644 36.863 1.00 0.00 TIP3 H +ATOM 34052 H2 TIP3 3262 28.408 39.038 37.282 1.00 0.00 TIP3 H +ATOM 34053 OH2 TIP3 3263 29.721 38.010 38.739 1.00 0.00 TIP3 O +ATOM 34054 H1 TIP3 3263 29.603 37.032 38.662 1.00 0.00 TIP3 H +ATOM 34055 H2 TIP3 3263 29.413 38.210 39.638 1.00 0.00 TIP3 H +ATOM 34056 OH2 TIP3 3264 19.206 39.342 37.812 1.00 0.00 TIP3 O +ATOM 34057 H1 TIP3 3264 19.664 38.718 37.228 1.00 0.00 TIP3 H +ATOM 34058 H2 TIP3 3264 19.312 38.880 38.677 1.00 0.00 TIP3 H +ATOM 34059 OH2 TIP3 3265 24.320 35.466 36.678 1.00 0.00 TIP3 O +ATOM 34060 H1 TIP3 3265 24.980 34.744 36.679 1.00 0.00 TIP3 H +ATOM 34061 H2 TIP3 3265 24.184 35.590 35.719 1.00 0.00 TIP3 H +ATOM 34062 OH2 TIP3 3266 24.711 36.942 38.834 1.00 0.00 TIP3 O +ATOM 34063 H1 TIP3 3266 24.463 36.545 37.968 1.00 0.00 TIP3 H +ATOM 34064 H2 TIP3 3266 24.148 37.753 38.860 1.00 0.00 TIP3 H +ATOM 34065 OH2 TIP3 3267 35.089 35.950 38.694 1.00 0.00 TIP3 O +ATOM 34066 H1 TIP3 3267 35.389 35.287 38.057 1.00 0.00 TIP3 H +ATOM 34067 H2 TIP3 3267 35.055 36.764 38.164 1.00 0.00 TIP3 H +ATOM 34068 OH2 TIP3 3268 32.819 38.510 25.102 1.00 0.00 TIP3 O +ATOM 34069 H1 TIP3 3268 32.957 37.992 25.922 1.00 0.00 TIP3 H +ATOM 34070 H2 TIP3 3268 32.260 37.796 24.727 1.00 0.00 TIP3 H +ATOM 34071 OH2 TIP3 3269 18.291 38.749 29.687 1.00 0.00 TIP3 O +ATOM 34072 H1 TIP3 3269 18.644 37.876 29.962 1.00 0.00 TIP3 H +ATOM 34073 H2 TIP3 3269 18.491 39.278 30.449 1.00 0.00 TIP3 H +ATOM 34074 OH2 TIP3 3270 34.610 38.106 37.059 1.00 0.00 TIP3 O +ATOM 34075 H1 TIP3 3270 33.676 38.377 37.109 1.00 0.00 TIP3 H +ATOM 34076 H2 TIP3 3270 34.541 37.465 36.341 1.00 0.00 TIP3 H +ATOM 34077 OH2 TIP3 3271 16.766 38.171 25.074 1.00 0.00 TIP3 O +ATOM 34078 H1 TIP3 3271 15.817 38.118 24.849 1.00 0.00 TIP3 H +ATOM 34079 H2 TIP3 3271 17.148 38.361 24.192 1.00 0.00 TIP3 H +ATOM 34080 OH2 TIP3 3272 16.770 36.643 33.165 1.00 0.00 TIP3 O +ATOM 34081 H1 TIP3 3272 16.146 36.474 33.895 1.00 0.00 TIP3 H +ATOM 34082 H2 TIP3 3272 16.311 37.357 32.695 1.00 0.00 TIP3 H +ATOM 34083 OH2 TIP3 3273 33.557 36.208 34.980 1.00 0.00 TIP3 O +ATOM 34084 H1 TIP3 3273 32.702 36.448 34.576 1.00 0.00 TIP3 H +ATOM 34085 H2 TIP3 3273 33.714 35.357 34.521 1.00 0.00 TIP3 H +ATOM 34086 OH2 TIP3 3274 27.041 37.494 29.395 1.00 0.00 TIP3 O +ATOM 34087 H1 TIP3 3274 26.248 36.944 29.503 1.00 0.00 TIP3 H +ATOM 34088 H2 TIP3 3274 27.456 37.067 28.627 1.00 0.00 TIP3 H +ATOM 34089 OH2 TIP3 3275 32.015 35.755 29.413 1.00 0.00 TIP3 O +ATOM 34090 H1 TIP3 3275 32.672 36.194 28.803 1.00 0.00 TIP3 H +ATOM 34091 H2 TIP3 3275 31.164 36.004 29.001 1.00 0.00 TIP3 H +ATOM 34092 OH2 TIP3 3276 34.001 36.764 27.942 1.00 0.00 TIP3 O +ATOM 34093 H1 TIP3 3276 34.411 36.381 27.150 1.00 0.00 TIP3 H +ATOM 34094 H2 TIP3 3276 34.265 37.705 27.878 1.00 0.00 TIP3 H +ATOM 34095 OH2 TIP3 3277 19.228 36.128 27.216 1.00 0.00 TIP3 O +ATOM 34096 H1 TIP3 3277 18.527 35.997 26.563 1.00 0.00 TIP3 H +ATOM 34097 H2 TIP3 3277 19.771 35.339 27.032 1.00 0.00 TIP3 H +ATOM 34098 OH2 TIP3 3278 18.006 35.930 22.835 1.00 0.00 TIP3 O +ATOM 34099 H1 TIP3 3278 18.543 36.551 22.325 1.00 0.00 TIP3 H +ATOM 34100 H2 TIP3 3278 17.517 36.504 23.431 1.00 0.00 TIP3 H +ATOM 34101 OH2 TIP3 3279 23.803 35.953 26.907 1.00 0.00 TIP3 O +ATOM 34102 H1 TIP3 3279 24.564 36.552 26.777 1.00 0.00 TIP3 H +ATOM 34103 H2 TIP3 3279 23.717 35.994 27.857 1.00 0.00 TIP3 H +ATOM 34104 OH2 TIP3 3280 29.478 36.141 28.511 1.00 0.00 TIP3 O +ATOM 34105 H1 TIP3 3280 29.508 36.267 27.553 1.00 0.00 TIP3 H +ATOM 34106 H2 TIP3 3280 29.032 35.268 28.628 1.00 0.00 TIP3 H +ATOM 34107 OH2 TIP3 3281 30.242 36.162 23.525 1.00 0.00 TIP3 O +ATOM 34108 H1 TIP3 3281 29.979 36.898 24.071 1.00 0.00 TIP3 H +ATOM 34109 H2 TIP3 3281 30.352 35.502 24.243 1.00 0.00 TIP3 H +ATOM 34110 OH2 TIP3 3282 25.064 38.094 23.790 1.00 0.00 TIP3 O +ATOM 34111 H1 TIP3 3282 25.107 37.547 24.575 1.00 0.00 TIP3 H +ATOM 34112 H2 TIP3 3282 24.782 38.932 24.229 1.00 0.00 TIP3 H +ATOM 34113 OH2 TIP3 3283 19.164 36.793 36.541 1.00 0.00 TIP3 O +ATOM 34114 H1 TIP3 3283 18.739 36.018 36.950 1.00 0.00 TIP3 H +ATOM 34115 H2 TIP3 3283 20.040 36.785 36.991 1.00 0.00 TIP3 H +ATOM 34116 OH2 TIP3 3284 21.152 36.108 38.186 1.00 0.00 TIP3 O +ATOM 34117 H1 TIP3 3284 22.059 35.798 38.014 1.00 0.00 TIP3 H +ATOM 34118 H2 TIP3 3284 20.804 35.342 38.682 1.00 0.00 TIP3 H +ATOM 34119 OH2 TIP3 3285 29.561 35.396 38.367 1.00 0.00 TIP3 O +ATOM 34120 H1 TIP3 3285 29.654 34.945 39.234 1.00 0.00 TIP3 H +ATOM 34121 H2 TIP3 3285 30.487 35.392 38.048 1.00 0.00 TIP3 H +ATOM 34122 OH2 TIP3 3286 39.422 38.598 32.410 1.00 0.00 TIP3 O +ATOM 34123 H1 TIP3 3286 39.320 39.172 31.646 1.00 0.00 TIP3 H +ATOM 34124 H2 TIP3 3286 38.792 38.856 33.100 1.00 0.00 TIP3 H +ATOM 34125 OH2 TIP3 3287 35.084 39.097 28.304 1.00 0.00 TIP3 O +ATOM 34126 H1 TIP3 3287 35.970 39.075 28.731 1.00 0.00 TIP3 H +ATOM 34127 H2 TIP3 3287 35.357 38.962 27.366 1.00 0.00 TIP3 H +ATOM 34128 OH2 TIP3 3288 36.337 -40.667 22.757 1.00 0.00 TIP3 O +ATOM 34129 H1 TIP3 3288 37.154 -40.202 22.611 1.00 0.00 TIP3 H +ATOM 34130 H2 TIP3 3288 35.974 -40.305 23.610 1.00 0.00 TIP3 H +ATOM 34131 OH2 TIP3 3289 -40.850 38.089 26.171 1.00 0.00 TIP3 O +ATOM 34132 H1 TIP3 3289 -40.809 37.132 26.341 1.00 0.00 TIP3 H +ATOM 34133 H2 TIP3 3289 -39.870 38.214 26.055 1.00 0.00 TIP3 H +ATOM 34134 OH2 TIP3 3290 37.807 39.271 34.579 1.00 0.00 TIP3 O +ATOM 34135 H1 TIP3 3290 36.903 39.511 34.340 1.00 0.00 TIP3 H +ATOM 34136 H2 TIP3 3290 37.682 38.375 34.911 1.00 0.00 TIP3 H +ATOM 34137 OH2 TIP3 3291 38.393 36.385 29.888 1.00 0.00 TIP3 O +ATOM 34138 H1 TIP3 3291 38.274 36.449 28.910 1.00 0.00 TIP3 H +ATOM 34139 H2 TIP3 3291 38.039 35.500 30.093 1.00 0.00 TIP3 H +ATOM 34140 OH2 TIP3 3292 38.274 39.464 37.791 1.00 0.00 TIP3 O +ATOM 34141 H1 TIP3 3292 38.183 38.772 37.090 1.00 0.00 TIP3 H +ATOM 34142 H2 TIP3 3292 37.782 39.083 38.541 1.00 0.00 TIP3 H +ATOM 34143 OH2 TIP3 3293 37.085 38.713 29.942 1.00 0.00 TIP3 O +ATOM 34144 H1 TIP3 3293 37.608 37.882 30.020 1.00 0.00 TIP3 H +ATOM 34145 H2 TIP3 3293 37.640 39.341 30.369 1.00 0.00 TIP3 H +ATOM 34146 OH2 TIP3 3294 35.333 37.389 24.185 1.00 0.00 TIP3 O +ATOM 34147 H1 TIP3 3294 34.698 37.914 24.716 1.00 0.00 TIP3 H +ATOM 34148 H2 TIP3 3294 36.012 38.092 24.240 1.00 0.00 TIP3 H +ATOM 34149 OH2 TIP3 3295 35.677 36.679 33.266 1.00 0.00 TIP3 O +ATOM 34150 H1 TIP3 3295 34.974 36.457 33.908 1.00 0.00 TIP3 H +ATOM 34151 H2 TIP3 3295 35.216 37.297 32.676 1.00 0.00 TIP3 H +ATOM 34152 OH2 TIP3 3296 37.876 36.030 27.298 1.00 0.00 TIP3 O +ATOM 34153 H1 TIP3 3296 37.222 35.967 26.580 1.00 0.00 TIP3 H +ATOM 34154 H2 TIP3 3296 38.607 35.467 27.032 1.00 0.00 TIP3 H +ATOM 34155 OH2 TIP3 3297 38.197 36.834 36.764 1.00 0.00 TIP3 O +ATOM 34156 H1 TIP3 3297 37.648 36.035 36.926 1.00 0.00 TIP3 H +ATOM 34157 H2 TIP3 3297 39.093 36.472 36.745 1.00 0.00 TIP3 H +ATOM 34158 OH2 TIP3 3298 -28.153 -30.050 45.787 1.00 0.00 TIP3 O +ATOM 34159 H1 TIP3 3298 -28.220 -29.077 45.852 1.00 0.00 TIP3 H +ATOM 34160 H2 TIP3 3298 -28.910 -30.298 45.226 1.00 0.00 TIP3 H +ATOM 34161 OH2 TIP3 3299 -29.350 -30.799 49.303 1.00 0.00 TIP3 O +ATOM 34162 H1 TIP3 3299 -29.301 -31.382 50.088 1.00 0.00 TIP3 H +ATOM 34163 H2 TIP3 3299 -29.719 -31.378 48.614 1.00 0.00 TIP3 H +ATOM 34164 OH2 TIP3 3300 -36.842 -31.176 50.778 1.00 0.00 TIP3 O +ATOM 34165 H1 TIP3 3300 -36.924 -31.781 51.543 1.00 0.00 TIP3 H +ATOM 34166 H2 TIP3 3300 -36.246 -30.514 51.158 1.00 0.00 TIP3 H +ATOM 34167 OH2 TIP3 3301 -25.720 -27.869 47.566 1.00 0.00 TIP3 O +ATOM 34168 H1 TIP3 3301 -26.028 -28.571 48.145 1.00 0.00 TIP3 H +ATOM 34169 H2 TIP3 3301 -25.577 -27.167 48.251 1.00 0.00 TIP3 H +ATOM 34170 OH2 TIP3 3302 -36.067 -26.677 49.397 1.00 0.00 TIP3 O +ATOM 34171 H1 TIP3 3302 -36.375 -27.529 49.054 1.00 0.00 TIP3 H +ATOM 34172 H2 TIP3 3302 -35.106 -26.837 49.383 1.00 0.00 TIP3 H +ATOM 34173 OH2 TIP3 3303 -39.280 -33.167 44.764 1.00 0.00 TIP3 O +ATOM 34174 H1 TIP3 3303 -39.733 -32.292 44.773 1.00 0.00 TIP3 H +ATOM 34175 H2 TIP3 3303 -40.029 -33.699 44.453 1.00 0.00 TIP3 H +ATOM 34176 OH2 TIP3 3304 -38.795 -30.888 47.196 1.00 0.00 TIP3 O +ATOM 34177 H1 TIP3 3304 -38.470 -31.766 47.487 1.00 0.00 TIP3 H +ATOM 34178 H2 TIP3 3304 -38.308 -30.589 46.425 1.00 0.00 TIP3 H +ATOM 34179 OH2 TIP3 3305 -28.581 -22.712 47.834 1.00 0.00 TIP3 O +ATOM 34180 H1 TIP3 3305 -27.872 -23.351 47.581 1.00 0.00 TIP3 H +ATOM 34181 H2 TIP3 3305 -28.788 -23.085 48.697 1.00 0.00 TIP3 H +ATOM 34182 OH2 TIP3 3306 -30.953 -28.390 49.792 1.00 0.00 TIP3 O +ATOM 34183 H1 TIP3 3306 -30.627 -29.063 49.175 1.00 0.00 TIP3 H +ATOM 34184 H2 TIP3 3306 -30.142 -28.245 50.320 1.00 0.00 TIP3 H +ATOM 34185 OH2 TIP3 3307 -22.395 -36.834 50.526 1.00 0.00 TIP3 O +ATOM 34186 H1 TIP3 3307 -22.234 -36.192 51.252 1.00 0.00 TIP3 H +ATOM 34187 H2 TIP3 3307 -21.854 -36.385 49.854 1.00 0.00 TIP3 H +ATOM 34188 OH2 TIP3 3308 -28.402 -34.111 49.754 1.00 0.00 TIP3 O +ATOM 34189 H1 TIP3 3308 -27.729 -34.704 50.187 1.00 0.00 TIP3 H +ATOM 34190 H2 TIP3 3308 -27.895 -33.824 48.981 1.00 0.00 TIP3 H +ATOM 34191 OH2 TIP3 3309 -34.749 -35.876 47.298 1.00 0.00 TIP3 O +ATOM 34192 H1 TIP3 3309 -34.506 -35.081 46.805 1.00 0.00 TIP3 H +ATOM 34193 H2 TIP3 3309 -35.023 -36.492 46.584 1.00 0.00 TIP3 H +ATOM 34194 OH2 TIP3 3310 -26.943 -35.823 45.696 1.00 0.00 TIP3 O +ATOM 34195 H1 TIP3 3310 -26.332 -36.084 46.423 1.00 0.00 TIP3 H +ATOM 34196 H2 TIP3 3310 -26.382 -35.199 45.213 1.00 0.00 TIP3 H +ATOM 34197 OH2 TIP3 3311 -37.821 -33.333 47.932 1.00 0.00 TIP3 O +ATOM 34198 H1 TIP3 3311 -37.412 -33.984 48.542 1.00 0.00 TIP3 H +ATOM 34199 H2 TIP3 3311 -38.017 -33.929 47.193 1.00 0.00 TIP3 H +ATOM 34200 OH2 TIP3 3312 -32.994 -31.882 47.439 1.00 0.00 TIP3 O +ATOM 34201 H1 TIP3 3312 -32.228 -32.405 47.756 1.00 0.00 TIP3 H +ATOM 34202 H2 TIP3 3312 -33.371 -32.552 46.852 1.00 0.00 TIP3 H +ATOM 34203 OH2 TIP3 3313 -21.876 -35.393 52.769 1.00 0.00 TIP3 O +ATOM 34204 H1 TIP3 3313 -22.496 -34.629 52.651 1.00 0.00 TIP3 H +ATOM 34205 H2 TIP3 3313 -21.916 -35.415 53.734 1.00 0.00 TIP3 H +ATOM 34206 OH2 TIP3 3314 -35.726 -36.876 51.329 1.00 0.00 TIP3 O +ATOM 34207 H1 TIP3 3314 -36.096 -36.360 50.593 1.00 0.00 TIP3 H +ATOM 34208 H2 TIP3 3314 -36.403 -36.727 52.035 1.00 0.00 TIP3 H +ATOM 34209 OH2 TIP3 3315 -28.674 -27.508 44.899 1.00 0.00 TIP3 O +ATOM 34210 H1 TIP3 3315 -28.640 -27.732 43.945 1.00 0.00 TIP3 H +ATOM 34211 H2 TIP3 3315 -28.631 -26.533 44.930 1.00 0.00 TIP3 H +ATOM 34212 OH2 TIP3 3316 -33.296 -29.297 51.533 1.00 0.00 TIP3 O +ATOM 34213 H1 TIP3 3316 -33.968 -28.665 51.859 1.00 0.00 TIP3 H +ATOM 34214 H2 TIP3 3316 -32.563 -28.705 51.303 1.00 0.00 TIP3 H +ATOM 34215 OH2 TIP3 3317 -25.175 -36.343 47.714 1.00 0.00 TIP3 O +ATOM 34216 H1 TIP3 3317 -25.359 -37.158 48.203 1.00 0.00 TIP3 H +ATOM 34217 H2 TIP3 3317 -24.436 -35.988 48.245 1.00 0.00 TIP3 H +ATOM 34218 OH2 TIP3 3318 -36.199 -35.056 49.373 1.00 0.00 TIP3 O +ATOM 34219 H1 TIP3 3318 -35.560 -34.414 49.736 1.00 0.00 TIP3 H +ATOM 34220 H2 TIP3 3318 -35.662 -35.497 48.662 1.00 0.00 TIP3 H +ATOM 34221 OH2 TIP3 3319 -34.797 -27.283 52.415 1.00 0.00 TIP3 O +ATOM 34222 H1 TIP3 3319 -34.857 -26.359 52.096 1.00 0.00 TIP3 H +ATOM 34223 H2 TIP3 3319 -35.674 -27.386 52.851 1.00 0.00 TIP3 H +ATOM 34224 OH2 TIP3 3320 -38.660 -27.680 43.215 1.00 0.00 TIP3 O +ATOM 34225 H1 TIP3 3320 -38.982 -27.399 42.339 1.00 0.00 TIP3 H +ATOM 34226 H2 TIP3 3320 -38.643 -26.848 43.722 1.00 0.00 TIP3 H +ATOM 34227 OH2 TIP3 3321 -25.212 -26.105 49.534 1.00 0.00 TIP3 O +ATOM 34228 H1 TIP3 3321 -25.949 -25.948 50.165 1.00 0.00 TIP3 H +ATOM 34229 H2 TIP3 3321 -24.787 -25.243 49.729 1.00 0.00 TIP3 H +ATOM 34230 OH2 TIP3 3322 -24.768 -37.690 51.507 1.00 0.00 TIP3 O +ATOM 34231 H1 TIP3 3322 -25.511 -37.128 51.238 1.00 0.00 TIP3 H +ATOM 34232 H2 TIP3 3322 -24.083 -37.429 50.848 1.00 0.00 TIP3 H +ATOM 34233 OH2 TIP3 3323 -31.810 -39.635 48.883 1.00 0.00 TIP3 O +ATOM 34234 H1 TIP3 3323 -32.062 -40.553 48.892 1.00 0.00 TIP3 H +ATOM 34235 H2 TIP3 3323 -32.651 -39.209 49.168 1.00 0.00 TIP3 H +ATOM 34236 OH2 TIP3 3324 -26.906 -24.208 46.503 1.00 0.00 TIP3 O +ATOM 34237 H1 TIP3 3324 -26.418 -24.959 46.102 1.00 0.00 TIP3 H +ATOM 34238 H2 TIP3 3324 -26.344 -23.461 46.196 1.00 0.00 TIP3 H +ATOM 34239 OH2 TIP3 3325 -25.718 -26.306 45.075 1.00 0.00 TIP3 O +ATOM 34240 H1 TIP3 3325 -25.917 -27.028 44.462 1.00 0.00 TIP3 H +ATOM 34241 H2 TIP3 3325 -25.568 -26.798 45.908 1.00 0.00 TIP3 H +ATOM 34242 OH2 TIP3 3326 -24.074 -27.800 53.606 1.00 0.00 TIP3 O +ATOM 34243 H1 TIP3 3326 -23.860 -28.407 52.871 1.00 0.00 TIP3 H +ATOM 34244 H2 TIP3 3326 -23.850 -26.937 53.180 1.00 0.00 TIP3 H +ATOM 34245 OH2 TIP3 3327 -29.538 -30.855 43.329 1.00 0.00 TIP3 O +ATOM 34246 H1 TIP3 3327 -30.241 -30.267 42.982 1.00 0.00 TIP3 H +ATOM 34247 H2 TIP3 3327 -28.856 -30.700 42.660 1.00 0.00 TIP3 H +ATOM 34248 OH2 TIP3 3328 -29.439 -32.253 40.357 1.00 0.00 TIP3 O +ATOM 34249 H1 TIP3 3328 -28.708 -32.193 40.993 1.00 0.00 TIP3 H +ATOM 34250 H2 TIP3 3328 -29.130 -32.965 39.794 1.00 0.00 TIP3 H +ATOM 34251 OH2 TIP3 3329 -22.374 -31.490 51.375 1.00 0.00 TIP3 O +ATOM 34252 H1 TIP3 3329 -22.834 -30.669 51.630 1.00 0.00 TIP3 H +ATOM 34253 H2 TIP3 3329 -21.593 -31.121 50.934 1.00 0.00 TIP3 H +ATOM 34254 OH2 TIP3 3330 -26.052 -30.682 44.252 1.00 0.00 TIP3 O +ATOM 34255 H1 TIP3 3330 -26.786 -30.404 44.853 1.00 0.00 TIP3 H +ATOM 34256 H2 TIP3 3330 -25.557 -31.307 44.809 1.00 0.00 TIP3 H +ATOM 34257 OH2 TIP3 3331 -25.799 -31.789 53.430 1.00 0.00 TIP3 O +ATOM 34258 H1 TIP3 3331 -26.344 -31.377 54.110 1.00 0.00 TIP3 H +ATOM 34259 H2 TIP3 3331 -26.507 -32.142 52.853 1.00 0.00 TIP3 H +ATOM 34260 OH2 TIP3 3332 -34.508 -29.986 46.191 1.00 0.00 TIP3 O +ATOM 34261 H1 TIP3 3332 -34.726 -30.278 45.272 1.00 0.00 TIP3 H +ATOM 34262 H2 TIP3 3332 -33.828 -30.634 46.505 1.00 0.00 TIP3 H +ATOM 34263 OH2 TIP3 3333 -33.136 -26.579 48.809 1.00 0.00 TIP3 O +ATOM 34264 H1 TIP3 3333 -33.118 -27.139 48.033 1.00 0.00 TIP3 H +ATOM 34265 H2 TIP3 3333 -32.372 -26.919 49.318 1.00 0.00 TIP3 H +ATOM 34266 OH2 TIP3 3334 -34.132 -31.240 49.882 1.00 0.00 TIP3 O +ATOM 34267 H1 TIP3 3334 -33.620 -31.138 49.053 1.00 0.00 TIP3 H +ATOM 34268 H2 TIP3 3334 -33.722 -30.555 50.469 1.00 0.00 TIP3 H +ATOM 34269 OH2 TIP3 3335 -28.446 -25.714 50.383 1.00 0.00 TIP3 O +ATOM 34270 H1 TIP3 3335 -27.946 -25.094 50.963 1.00 0.00 TIP3 H +ATOM 34271 H2 TIP3 3335 -28.131 -26.534 50.829 1.00 0.00 TIP3 H +ATOM 34272 OH2 TIP3 3336 -33.152 -26.742 54.525 1.00 0.00 TIP3 O +ATOM 34273 H1 TIP3 3336 -33.639 -26.059 55.038 1.00 0.00 TIP3 H +ATOM 34274 H2 TIP3 3336 -33.823 -27.003 53.848 1.00 0.00 TIP3 H +ATOM 34275 OH2 TIP3 3337 -27.147 -31.432 41.892 1.00 0.00 TIP3 O +ATOM 34276 H1 TIP3 3337 -26.658 -31.173 42.714 1.00 0.00 TIP3 H +ATOM 34277 H2 TIP3 3337 -26.734 -30.883 41.185 1.00 0.00 TIP3 H +ATOM 34278 OH2 TIP3 3338 -36.270 -30.487 53.574 1.00 0.00 TIP3 O +ATOM 34279 H1 TIP3 3338 -36.199 -29.923 54.361 1.00 0.00 TIP3 H +ATOM 34280 H2 TIP3 3338 -37.249 -30.577 53.526 1.00 0.00 TIP3 H +ATOM 34281 OH2 TIP3 3339 -29.607 -24.680 45.408 1.00 0.00 TIP3 O +ATOM 34282 H1 TIP3 3339 -29.050 -24.426 46.157 1.00 0.00 TIP3 H +ATOM 34283 H2 TIP3 3339 -29.983 -23.819 45.180 1.00 0.00 TIP3 H +ATOM 34284 OH2 TIP3 3340 -34.930 -24.810 55.305 1.00 0.00 TIP3 O +ATOM 34285 H1 TIP3 3340 -35.019 -24.811 54.331 1.00 0.00 TIP3 H +ATOM 34286 H2 TIP3 3340 -35.859 -24.860 55.564 1.00 0.00 TIP3 H +ATOM 34287 OH2 TIP3 3341 -23.416 -39.591 41.873 1.00 0.00 TIP3 O +ATOM 34288 H1 TIP3 3341 -24.358 -39.575 42.115 1.00 0.00 TIP3 H +ATOM 34289 H2 TIP3 3341 -23.290 -38.782 41.353 1.00 0.00 TIP3 H +ATOM 34290 OH2 TIP3 3342 -35.534 -30.955 43.834 1.00 0.00 TIP3 O +ATOM 34291 H1 TIP3 3342 -35.696 -30.146 43.281 1.00 0.00 TIP3 H +ATOM 34292 H2 TIP3 3342 -36.083 -31.583 43.346 1.00 0.00 TIP3 H +ATOM 34293 OH2 TIP3 3343 -22.370 -25.326 40.195 1.00 0.00 TIP3 O +ATOM 34294 H1 TIP3 3343 -22.162 -24.389 40.358 1.00 0.00 TIP3 H +ATOM 34295 H2 TIP3 3343 -21.464 -25.690 40.239 1.00 0.00 TIP3 H +ATOM 34296 OH2 TIP3 3344 -39.257 -28.456 52.660 1.00 0.00 TIP3 O +ATOM 34297 H1 TIP3 3344 -39.798 -28.462 51.848 1.00 0.00 TIP3 H +ATOM 34298 H2 TIP3 3344 -39.273 -29.415 52.841 1.00 0.00 TIP3 H +ATOM 34299 OH2 TIP3 3345 -39.045 -25.471 49.314 1.00 0.00 TIP3 O +ATOM 34300 H1 TIP3 3345 -38.258 -25.884 49.681 1.00 0.00 TIP3 H +ATOM 34301 H2 TIP3 3345 -39.409 -25.019 50.100 1.00 0.00 TIP3 H +ATOM 34302 OH2 TIP3 3346 -21.383 -25.043 55.367 1.00 0.00 TIP3 O +ATOM 34303 H1 TIP3 3346 -21.533 -25.950 55.033 1.00 0.00 TIP3 H +ATOM 34304 H2 TIP3 3346 -22.318 -24.806 55.543 1.00 0.00 TIP3 H +ATOM 34305 OH2 TIP3 3347 -30.492 -25.471 53.994 1.00 0.00 TIP3 O +ATOM 34306 H1 TIP3 3347 -30.403 -24.665 54.543 1.00 0.00 TIP3 H +ATOM 34307 H2 TIP3 3347 -31.322 -25.883 54.286 1.00 0.00 TIP3 H +ATOM 34308 OH2 TIP3 3348 -29.930 -21.780 43.794 1.00 0.00 TIP3 O +ATOM 34309 H1 TIP3 3348 -30.170 -21.865 42.848 1.00 0.00 TIP3 H +ATOM 34310 H2 TIP3 3348 -30.007 -20.819 43.958 1.00 0.00 TIP3 H +ATOM 34311 OH2 TIP3 3349 -36.408 -22.875 45.631 1.00 0.00 TIP3 O +ATOM 34312 H1 TIP3 3349 -36.248 -23.322 46.486 1.00 0.00 TIP3 H +ATOM 34313 H2 TIP3 3349 -37.246 -23.297 45.390 1.00 0.00 TIP3 H +ATOM 34314 OH2 TIP3 3350 -26.898 -22.521 40.744 1.00 0.00 TIP3 O +ATOM 34315 H1 TIP3 3350 -26.459 -23.310 40.350 1.00 0.00 TIP3 H +ATOM 34316 H2 TIP3 3350 -26.925 -22.772 41.696 1.00 0.00 TIP3 H +ATOM 34317 OH2 TIP3 3351 -27.251 -22.647 43.548 1.00 0.00 TIP3 O +ATOM 34318 H1 TIP3 3351 -28.202 -22.505 43.725 1.00 0.00 TIP3 H +ATOM 34319 H2 TIP3 3351 -27.052 -23.374 44.152 1.00 0.00 TIP3 H +ATOM 34320 OH2 TIP3 3352 -24.384 -33.552 55.655 1.00 0.00 TIP3 O +ATOM 34321 H1 TIP3 3352 -24.747 -33.087 54.881 1.00 0.00 TIP3 H +ATOM 34322 H2 TIP3 3352 -24.348 -34.463 55.314 1.00 0.00 TIP3 H +ATOM 34323 OH2 TIP3 3353 -37.174 -27.091 53.688 1.00 0.00 TIP3 O +ATOM 34324 H1 TIP3 3353 -36.969 -27.588 54.507 1.00 0.00 TIP3 H +ATOM 34325 H2 TIP3 3353 -38.005 -27.527 53.388 1.00 0.00 TIP3 H +ATOM 34326 OH2 TIP3 3354 -34.369 -38.678 49.538 1.00 0.00 TIP3 O +ATOM 34327 H1 TIP3 3354 -35.284 -38.830 49.210 1.00 0.00 TIP3 H +ATOM 34328 H2 TIP3 3354 -34.568 -37.950 50.147 1.00 0.00 TIP3 H +ATOM 34329 OH2 TIP3 3355 -29.749 -38.877 53.095 1.00 0.00 TIP3 O +ATOM 34330 H1 TIP3 3355 -29.426 -39.461 53.777 1.00 0.00 TIP3 H +ATOM 34331 H2 TIP3 3355 -30.699 -39.113 52.994 1.00 0.00 TIP3 H +ATOM 34332 OH2 TIP3 3356 -26.428 -35.451 54.516 1.00 0.00 TIP3 O +ATOM 34333 H1 TIP3 3356 -27.304 -35.568 54.933 1.00 0.00 TIP3 H +ATOM 34334 H2 TIP3 3356 -26.599 -34.843 53.758 1.00 0.00 TIP3 H +ATOM 34335 OH2 TIP3 3357 -25.691 -30.389 39.832 1.00 0.00 TIP3 O +ATOM 34336 H1 TIP3 3357 -25.821 -30.536 38.871 1.00 0.00 TIP3 H +ATOM 34337 H2 TIP3 3357 -24.855 -29.902 39.805 1.00 0.00 TIP3 H +ATOM 34338 OH2 TIP3 3358 -30.139 -36.495 40.284 1.00 0.00 TIP3 O +ATOM 34339 H1 TIP3 3358 -30.467 -36.616 41.187 1.00 0.00 TIP3 H +ATOM 34340 H2 TIP3 3358 -30.500 -37.311 39.888 1.00 0.00 TIP3 H +ATOM 34341 OH2 TIP3 3359 -34.316 -33.741 50.888 1.00 0.00 TIP3 O +ATOM 34342 H1 TIP3 3359 -35.126 -33.736 51.445 1.00 0.00 TIP3 H +ATOM 34343 H2 TIP3 3359 -34.386 -32.836 50.489 1.00 0.00 TIP3 H +ATOM 34344 OH2 TIP3 3360 -34.390 -33.521 45.644 1.00 0.00 TIP3 O +ATOM 34345 H1 TIP3 3360 -35.253 -33.969 45.565 1.00 0.00 TIP3 H +ATOM 34346 H2 TIP3 3360 -33.951 -33.900 44.841 1.00 0.00 TIP3 H +ATOM 34347 OH2 TIP3 3361 -28.838 -33.086 44.462 1.00 0.00 TIP3 O +ATOM 34348 H1 TIP3 3361 -29.230 -32.268 44.073 1.00 0.00 TIP3 H +ATOM 34349 H2 TIP3 3361 -28.164 -33.294 43.792 1.00 0.00 TIP3 H +ATOM 34350 OH2 TIP3 3362 -29.580 -33.230 55.852 1.00 0.00 TIP3 O +ATOM 34351 H1 TIP3 3362 -30.232 -33.788 56.321 1.00 0.00 TIP3 H +ATOM 34352 H2 TIP3 3362 -28.878 -33.053 56.484 1.00 0.00 TIP3 H +ATOM 34353 OH2 TIP3 3363 -27.743 -33.558 47.257 1.00 0.00 TIP3 O +ATOM 34354 H1 TIP3 3363 -28.136 -33.039 46.542 1.00 0.00 TIP3 H +ATOM 34355 H2 TIP3 3363 -27.734 -34.452 46.872 1.00 0.00 TIP3 H +ATOM 34356 OH2 TIP3 3364 -36.663 -33.625 52.501 1.00 0.00 TIP3 O +ATOM 34357 H1 TIP3 3364 -36.723 -33.097 53.311 1.00 0.00 TIP3 H +ATOM 34358 H2 TIP3 3364 -37.233 -34.379 52.729 1.00 0.00 TIP3 H +ATOM 34359 OH2 TIP3 3365 -33.366 -36.002 39.423 1.00 0.00 TIP3 O +ATOM 34360 H1 TIP3 3365 -33.838 -36.513 40.099 1.00 0.00 TIP3 H +ATOM 34361 H2 TIP3 3365 -34.080 -35.734 38.831 1.00 0.00 TIP3 H +ATOM 34362 OH2 TIP3 3366 -39.582 -35.751 46.810 1.00 0.00 TIP3 O +ATOM 34363 H1 TIP3 3366 -39.199 -36.369 47.473 1.00 0.00 TIP3 H +ATOM 34364 H2 TIP3 3366 -39.991 -36.399 46.199 1.00 0.00 TIP3 H +ATOM 34365 OH2 TIP3 3367 -38.746 -35.455 42.023 1.00 0.00 TIP3 O +ATOM 34366 H1 TIP3 3367 -38.290 -35.071 41.243 1.00 0.00 TIP3 H +ATOM 34367 H2 TIP3 3367 -39.546 -34.930 42.084 1.00 0.00 TIP3 H +ATOM 34368 OH2 TIP3 3368 -28.823 -32.034 51.776 1.00 0.00 TIP3 O +ATOM 34369 H1 TIP3 3368 -28.187 -32.676 51.396 1.00 0.00 TIP3 H +ATOM 34370 H2 TIP3 3368 -29.079 -32.515 52.579 1.00 0.00 TIP3 H +ATOM 34371 OH2 TIP3 3369 -31.801 -35.969 46.734 1.00 0.00 TIP3 O +ATOM 34372 H1 TIP3 3369 -32.721 -36.128 47.005 1.00 0.00 TIP3 H +ATOM 34373 H2 TIP3 3369 -31.331 -36.273 47.530 1.00 0.00 TIP3 H +ATOM 34374 OH2 TIP3 3370 -36.951 -34.493 45.545 1.00 0.00 TIP3 O +ATOM 34375 H1 TIP3 3370 -37.882 -34.403 45.229 1.00 0.00 TIP3 H +ATOM 34376 H2 TIP3 3370 -36.733 -35.351 45.138 1.00 0.00 TIP3 H +ATOM 34377 OH2 TIP3 3371 -33.389 -34.383 43.277 1.00 0.00 TIP3 O +ATOM 34378 H1 TIP3 3371 -32.412 -34.400 43.323 1.00 0.00 TIP3 H +ATOM 34379 H2 TIP3 3371 -33.590 -33.804 42.512 1.00 0.00 TIP3 H +ATOM 34380 OH2 TIP3 3372 -27.402 -36.913 49.939 1.00 0.00 TIP3 O +ATOM 34381 H1 TIP3 3372 -28.076 -36.745 50.618 1.00 0.00 TIP3 H +ATOM 34382 H2 TIP3 3372 -27.942 -37.128 49.172 1.00 0.00 TIP3 H +ATOM 34383 OH2 TIP3 3373 -34.664 -33.294 40.835 1.00 0.00 TIP3 O +ATOM 34384 H1 TIP3 3373 -35.183 -33.722 40.136 1.00 0.00 TIP3 H +ATOM 34385 H2 TIP3 3373 -33.875 -33.021 40.319 1.00 0.00 TIP3 H +ATOM 34386 OH2 TIP3 3374 -24.242 -21.145 56.313 1.00 0.00 TIP3 O +ATOM 34387 H1 TIP3 3374 -23.980 -20.870 55.418 1.00 0.00 TIP3 H +ATOM 34388 H2 TIP3 3374 -23.477 -20.839 56.822 1.00 0.00 TIP3 H +ATOM 34389 OH2 TIP3 3375 -36.547 -28.671 55.852 1.00 0.00 TIP3 O +ATOM 34390 H1 TIP3 3375 -35.758 -28.520 56.414 1.00 0.00 TIP3 H +ATOM 34391 H2 TIP3 3375 -37.252 -28.698 56.513 1.00 0.00 TIP3 H +ATOM 34392 OH2 TIP3 3376 -30.702 -33.365 48.527 1.00 0.00 TIP3 O +ATOM 34393 H1 TIP3 3376 -29.925 -33.766 48.107 1.00 0.00 TIP3 H +ATOM 34394 H2 TIP3 3376 -30.626 -33.816 49.382 1.00 0.00 TIP3 H +ATOM 34395 OH2 TIP3 3377 -35.535 -37.048 44.989 1.00 0.00 TIP3 O +ATOM 34396 H1 TIP3 3377 -35.909 -37.943 45.098 1.00 0.00 TIP3 H +ATOM 34397 H2 TIP3 3377 -34.732 -37.257 44.490 1.00 0.00 TIP3 H +ATOM 34398 OH2 TIP3 3378 -31.884 -35.011 50.836 1.00 0.00 TIP3 O +ATOM 34399 H1 TIP3 3378 -32.718 -34.498 50.911 1.00 0.00 TIP3 H +ATOM 34400 H2 TIP3 3378 -31.248 -34.658 51.486 1.00 0.00 TIP3 H +ATOM 34401 OH2 TIP3 3379 -31.279 -28.840 43.002 1.00 0.00 TIP3 O +ATOM 34402 H1 TIP3 3379 -31.966 -29.107 42.334 1.00 0.00 TIP3 H +ATOM 34403 H2 TIP3 3379 -31.774 -28.821 43.827 1.00 0.00 TIP3 H +ATOM 34404 OH2 TIP3 3380 -24.124 -29.513 51.499 1.00 0.00 TIP3 O +ATOM 34405 H1 TIP3 3380 -23.573 -29.005 50.865 1.00 0.00 TIP3 H +ATOM 34406 H2 TIP3 3380 -24.998 -29.541 51.072 1.00 0.00 TIP3 H +ATOM 34407 OH2 TIP3 3381 -27.536 -36.001 40.984 1.00 0.00 TIP3 O +ATOM 34408 H1 TIP3 3381 -28.461 -35.805 40.724 1.00 0.00 TIP3 H +ATOM 34409 H2 TIP3 3381 -27.162 -35.134 41.258 1.00 0.00 TIP3 H +ATOM 34410 OH2 TIP3 3382 -29.717 -28.155 53.764 1.00 0.00 TIP3 O +ATOM 34411 H1 TIP3 3382 -30.037 -28.834 54.418 1.00 0.00 TIP3 H +ATOM 34412 H2 TIP3 3382 -30.113 -27.341 54.073 1.00 0.00 TIP3 H +ATOM 34413 OH2 TIP3 3383 -26.757 -34.007 42.457 1.00 0.00 TIP3 O +ATOM 34414 H1 TIP3 3383 -25.906 -34.143 42.930 1.00 0.00 TIP3 H +ATOM 34415 H2 TIP3 3383 -26.630 -33.157 41.998 1.00 0.00 TIP3 H +ATOM 34416 OH2 TIP3 3384 -36.279 -29.426 48.440 1.00 0.00 TIP3 O +ATOM 34417 H1 TIP3 3384 -35.515 -29.414 47.836 1.00 0.00 TIP3 H +ATOM 34418 H2 TIP3 3384 -36.086 -30.168 49.043 1.00 0.00 TIP3 H +ATOM 34419 OH2 TIP3 3385 -29.192 -27.302 42.077 1.00 0.00 TIP3 O +ATOM 34420 H1 TIP3 3385 -29.618 -26.437 41.930 1.00 0.00 TIP3 H +ATOM 34421 H2 TIP3 3385 -29.928 -27.911 41.797 1.00 0.00 TIP3 H +ATOM 34422 OH2 TIP3 3386 -38.851 -31.147 53.657 1.00 0.00 TIP3 O +ATOM 34423 H1 TIP3 3386 -38.891 -31.457 54.579 1.00 0.00 TIP3 H +ATOM 34424 H2 TIP3 3386 -39.759 -31.384 53.362 1.00 0.00 TIP3 H +ATOM 34425 OH2 TIP3 3387 -32.714 -32.102 56.066 1.00 0.00 TIP3 O +ATOM 34426 H1 TIP3 3387 -32.711 -31.658 55.212 1.00 0.00 TIP3 H +ATOM 34427 H2 TIP3 3387 -31.764 -31.873 56.216 1.00 0.00 TIP3 H +ATOM 34428 OH2 TIP3 3388 -27.558 -26.203 54.090 1.00 0.00 TIP3 O +ATOM 34429 H1 TIP3 3388 -28.374 -25.887 53.667 1.00 0.00 TIP3 H +ATOM 34430 H2 TIP3 3388 -27.610 -25.698 54.916 1.00 0.00 TIP3 H +ATOM 34431 OH2 TIP3 3389 -21.888 -33.853 42.297 1.00 0.00 TIP3 O +ATOM 34432 H1 TIP3 3389 -22.433 -34.139 41.538 1.00 0.00 TIP3 H +ATOM 34433 H2 TIP3 3389 -21.806 -32.901 42.073 1.00 0.00 TIP3 H +ATOM 34434 OH2 TIP3 3390 -21.893 -27.955 55.174 1.00 0.00 TIP3 O +ATOM 34435 H1 TIP3 3390 -22.785 -27.802 54.782 1.00 0.00 TIP3 H +ATOM 34436 H2 TIP3 3390 -21.371 -28.064 54.338 1.00 0.00 TIP3 H +ATOM 34437 OH2 TIP3 3391 -23.653 -25.072 42.669 1.00 0.00 TIP3 O +ATOM 34438 H1 TIP3 3391 -23.947 -25.913 43.031 1.00 0.00 TIP3 H +ATOM 34439 H2 TIP3 3391 -23.249 -25.303 41.815 1.00 0.00 TIP3 H +ATOM 34440 OH2 TIP3 3392 -26.372 -30.217 49.736 1.00 0.00 TIP3 O +ATOM 34441 H1 TIP3 3392 -27.305 -30.475 49.685 1.00 0.00 TIP3 H +ATOM 34442 H2 TIP3 3392 -25.924 -31.002 49.368 1.00 0.00 TIP3 H +ATOM 34443 OH2 TIP3 3393 -33.772 -25.907 45.832 1.00 0.00 TIP3 O +ATOM 34444 H1 TIP3 3393 -33.433 -24.999 45.733 1.00 0.00 TIP3 H +ATOM 34445 H2 TIP3 3393 -34.707 -25.728 45.614 1.00 0.00 TIP3 H +ATOM 34446 OH2 TIP3 3394 -38.116 -31.098 40.544 1.00 0.00 TIP3 O +ATOM 34447 H1 TIP3 3394 -37.518 -30.380 40.826 1.00 0.00 TIP3 H +ATOM 34448 H2 TIP3 3394 -38.980 -30.718 40.752 1.00 0.00 TIP3 H +ATOM 34449 OH2 TIP3 3395 -32.510 -28.216 45.379 1.00 0.00 TIP3 O +ATOM 34450 H1 TIP3 3395 -32.912 -27.334 45.542 1.00 0.00 TIP3 H +ATOM 34451 H2 TIP3 3395 -33.108 -28.781 45.900 1.00 0.00 TIP3 H +ATOM 34452 OH2 TIP3 3396 -31.996 -24.025 51.864 1.00 0.00 TIP3 O +ATOM 34453 H1 TIP3 3396 -31.468 -23.284 51.528 1.00 0.00 TIP3 H +ATOM 34454 H2 TIP3 3396 -31.317 -24.434 52.434 1.00 0.00 TIP3 H +ATOM 34455 OH2 TIP3 3397 -33.782 -23.284 45.028 1.00 0.00 TIP3 O +ATOM 34456 H1 TIP3 3397 -34.743 -23.099 45.054 1.00 0.00 TIP3 H +ATOM 34457 H2 TIP3 3397 -33.421 -22.398 45.213 1.00 0.00 TIP3 H +ATOM 34458 OH2 TIP3 3398 -28.458 -28.171 51.388 1.00 0.00 TIP3 O +ATOM 34459 H1 TIP3 3398 -28.769 -28.216 52.326 1.00 0.00 TIP3 H +ATOM 34460 H2 TIP3 3398 -27.785 -28.857 51.334 1.00 0.00 TIP3 H +ATOM 34461 OH2 TIP3 3399 -26.075 -26.932 40.541 1.00 0.00 TIP3 O +ATOM 34462 H1 TIP3 3399 -25.838 -27.456 41.335 1.00 0.00 TIP3 H +ATOM 34463 H2 TIP3 3399 -27.023 -27.164 40.515 1.00 0.00 TIP3 H +ATOM 34464 OH2 TIP3 3400 -25.669 -23.194 54.210 1.00 0.00 TIP3 O +ATOM 34465 H1 TIP3 3400 -26.164 -23.893 53.707 1.00 0.00 TIP3 H +ATOM 34466 H2 TIP3 3400 -25.400 -22.748 53.377 1.00 0.00 TIP3 H +ATOM 34467 OH2 TIP3 3401 -21.660 -22.635 40.792 1.00 0.00 TIP3 O +ATOM 34468 H1 TIP3 3401 -20.984 -21.969 40.573 1.00 0.00 TIP3 H +ATOM 34469 H2 TIP3 3401 -22.371 -22.024 41.097 1.00 0.00 TIP3 H +ATOM 34470 OH2 TIP3 3402 -37.518 -36.223 53.213 1.00 0.00 TIP3 O +ATOM 34471 H1 TIP3 3402 -38.409 -35.865 53.318 1.00 0.00 TIP3 H +ATOM 34472 H2 TIP3 3402 -37.601 -37.058 53.706 1.00 0.00 TIP3 H +ATOM 34473 OH2 TIP3 3403 -25.354 -28.354 42.760 1.00 0.00 TIP3 O +ATOM 34474 H1 TIP3 3403 -25.592 -29.142 43.293 1.00 0.00 TIP3 H +ATOM 34475 H2 TIP3 3403 -24.397 -28.326 42.919 1.00 0.00 TIP3 H +ATOM 34476 OH2 TIP3 3404 -37.822 -24.489 51.658 1.00 0.00 TIP3 O +ATOM 34477 H1 TIP3 3404 -37.549 -25.402 51.805 1.00 0.00 TIP3 H +ATOM 34478 H2 TIP3 3404 -37.781 -24.107 52.546 1.00 0.00 TIP3 H +ATOM 34479 OH2 TIP3 3405 -32.068 -25.802 38.938 1.00 0.00 TIP3 O +ATOM 34480 H1 TIP3 3405 -31.875 -26.619 38.454 1.00 0.00 TIP3 H +ATOM 34481 H2 TIP3 3405 -32.432 -26.264 39.722 1.00 0.00 TIP3 H +ATOM 34482 OH2 TIP3 3406 -32.636 -26.357 41.844 1.00 0.00 TIP3 O +ATOM 34483 H1 TIP3 3406 -33.182 -27.059 42.201 1.00 0.00 TIP3 H +ATOM 34484 H2 TIP3 3406 -33.285 -25.641 41.645 1.00 0.00 TIP3 H +ATOM 34485 OH2 TIP3 3407 -36.694 -29.205 42.100 1.00 0.00 TIP3 O +ATOM 34486 H1 TIP3 3407 -37.433 -28.684 42.490 1.00 0.00 TIP3 H +ATOM 34487 H2 TIP3 3407 -36.252 -28.463 41.614 1.00 0.00 TIP3 H +ATOM 34488 OH2 TIP3 3408 -28.939 -36.413 52.406 1.00 0.00 TIP3 O +ATOM 34489 H1 TIP3 3408 -28.068 -36.383 52.826 1.00 0.00 TIP3 H +ATOM 34490 H2 TIP3 3408 -29.218 -37.351 52.540 1.00 0.00 TIP3 H +ATOM 34491 OH2 TIP3 3409 -28.037 -36.981 43.441 1.00 0.00 TIP3 O +ATOM 34492 H1 TIP3 3409 -27.908 -36.493 42.600 1.00 0.00 TIP3 H +ATOM 34493 H2 TIP3 3409 -27.566 -36.386 44.054 1.00 0.00 TIP3 H +ATOM 34494 OH2 TIP3 3410 -30.309 -24.670 42.254 1.00 0.00 TIP3 O +ATOM 34495 H1 TIP3 3410 -31.202 -24.227 42.245 1.00 0.00 TIP3 H +ATOM 34496 H2 TIP3 3410 -29.878 -24.167 41.553 1.00 0.00 TIP3 H +ATOM 34497 OH2 TIP3 3411 -30.841 -35.148 44.224 1.00 0.00 TIP3 O +ATOM 34498 H1 TIP3 3411 -30.100 -34.515 44.274 1.00 0.00 TIP3 H +ATOM 34499 H2 TIP3 3411 -31.122 -35.247 45.159 1.00 0.00 TIP3 H +ATOM 34500 OH2 TIP3 3412 -30.211 -34.076 53.450 1.00 0.00 TIP3 O +ATOM 34501 H1 TIP3 3412 -30.014 -33.523 54.252 1.00 0.00 TIP3 H +ATOM 34502 H2 TIP3 3412 -29.512 -34.759 53.453 1.00 0.00 TIP3 H +ATOM 34503 OH2 TIP3 3413 -30.015 -38.082 45.156 1.00 0.00 TIP3 O +ATOM 34504 H1 TIP3 3413 -30.336 -37.414 45.783 1.00 0.00 TIP3 H +ATOM 34505 H2 TIP3 3413 -29.361 -37.573 44.626 1.00 0.00 TIP3 H +ATOM 34506 OH2 TIP3 3414 -32.519 -23.312 42.620 1.00 0.00 TIP3 O +ATOM 34507 H1 TIP3 3414 -32.887 -22.991 41.759 1.00 0.00 TIP3 H +ATOM 34508 H2 TIP3 3414 -33.340 -23.276 43.136 1.00 0.00 TIP3 H +ATOM 34509 OH2 TIP3 3415 -34.370 -36.958 41.829 1.00 0.00 TIP3 O +ATOM 34510 H1 TIP3 3415 -34.420 -36.063 42.199 1.00 0.00 TIP3 H +ATOM 34511 H2 TIP3 3415 -33.437 -37.171 42.044 1.00 0.00 TIP3 H +ATOM 34512 OH2 TIP3 3416 -24.026 -36.226 54.189 1.00 0.00 TIP3 O +ATOM 34513 H1 TIP3 3416 -24.982 -35.954 54.169 1.00 0.00 TIP3 H +ATOM 34514 H2 TIP3 3416 -23.840 -36.289 53.238 1.00 0.00 TIP3 H +ATOM 34515 OH2 TIP3 3417 -25.499 -32.444 48.132 1.00 0.00 TIP3 O +ATOM 34516 H1 TIP3 3417 -26.357 -32.891 47.975 1.00 0.00 TIP3 H +ATOM 34517 H2 TIP3 3417 -25.026 -33.088 48.711 1.00 0.00 TIP3 H +ATOM 34518 OH2 TIP3 3418 -36.218 -26.831 40.873 1.00 0.00 TIP3 O +ATOM 34519 H1 TIP3 3418 -35.734 -26.021 41.165 1.00 0.00 TIP3 H +ATOM 34520 H2 TIP3 3418 -35.607 -27.090 40.150 1.00 0.00 TIP3 H +ATOM 34521 OH2 TIP3 3419 -37.839 -33.868 39.948 1.00 0.00 TIP3 O +ATOM 34522 H1 TIP3 3419 -37.812 -32.927 40.210 1.00 0.00 TIP3 H +ATOM 34523 H2 TIP3 3419 -38.733 -33.996 39.636 1.00 0.00 TIP3 H +ATOM 34524 OH2 TIP3 3420 -24.415 -23.154 49.824 1.00 0.00 TIP3 O +ATOM 34525 H1 TIP3 3420 -24.465 -22.440 49.171 1.00 0.00 TIP3 H +ATOM 34526 H2 TIP3 3420 -23.468 -23.122 50.055 1.00 0.00 TIP3 H +ATOM 34527 OH2 TIP3 3421 -36.961 -39.008 48.654 1.00 0.00 TIP3 O +ATOM 34528 H1 TIP3 3421 -37.173 -38.995 47.696 1.00 0.00 TIP3 H +ATOM 34529 H2 TIP3 3421 -37.428 -39.809 48.875 1.00 0.00 TIP3 H +ATOM 34530 OH2 TIP3 3422 -38.029 -25.197 44.824 1.00 0.00 TIP3 O +ATOM 34531 H1 TIP3 3422 -38.873 -24.739 44.733 1.00 0.00 TIP3 H +ATOM 34532 H2 TIP3 3422 -37.551 -24.747 44.106 1.00 0.00 TIP3 H +ATOM 34533 OH2 TIP3 3423 -38.809 -22.460 56.483 1.00 0.00 TIP3 O +ATOM 34534 H1 TIP3 3423 -38.077 -22.787 57.014 1.00 0.00 TIP3 H +ATOM 34535 H2 TIP3 3423 -39.093 -23.155 55.862 1.00 0.00 TIP3 H +ATOM 34536 OH2 TIP3 3424 -34.068 -23.545 57.732 1.00 0.00 TIP3 O +ATOM 34537 H1 TIP3 3424 -33.365 -24.125 58.055 1.00 0.00 TIP3 H +ATOM 34538 H2 TIP3 3424 -34.176 -23.884 56.823 1.00 0.00 TIP3 H +ATOM 34539 OH2 TIP3 3425 -29.933 -24.058 39.197 1.00 0.00 TIP3 O +ATOM 34540 H1 TIP3 3425 -30.688 -24.683 39.306 1.00 0.00 TIP3 H +ATOM 34541 H2 TIP3 3425 -29.263 -24.670 38.868 1.00 0.00 TIP3 H +ATOM 34542 OH2 TIP3 3426 -27.721 -25.175 56.558 1.00 0.00 TIP3 O +ATOM 34543 H1 TIP3 3426 -27.975 -26.099 56.764 1.00 0.00 TIP3 H +ATOM 34544 H2 TIP3 3426 -26.876 -25.079 57.039 1.00 0.00 TIP3 H +ATOM 34545 OH2 TIP3 3427 -25.421 -24.341 39.324 1.00 0.00 TIP3 O +ATOM 34546 H1 TIP3 3427 -25.135 -25.103 39.858 1.00 0.00 TIP3 H +ATOM 34547 H2 TIP3 3427 -24.649 -24.147 38.779 1.00 0.00 TIP3 H +ATOM 34548 OH2 TIP3 3428 -38.956 -28.774 57.153 1.00 0.00 TIP3 O +ATOM 34549 H1 TIP3 3428 -38.574 -29.665 56.942 1.00 0.00 TIP3 H +ATOM 34550 H2 TIP3 3428 -39.343 -28.558 56.302 1.00 0.00 TIP3 H +ATOM 34551 OH2 TIP3 3429 -34.375 -28.319 39.651 1.00 0.00 TIP3 O +ATOM 34552 H1 TIP3 3429 -34.311 -29.249 39.900 1.00 0.00 TIP3 H +ATOM 34553 H2 TIP3 3429 -33.887 -28.352 38.813 1.00 0.00 TIP3 H +ATOM 34554 OH2 TIP3 3430 -32.394 -28.627 56.607 1.00 0.00 TIP3 O +ATOM 34555 H1 TIP3 3430 -32.494 -28.320 55.688 1.00 0.00 TIP3 H +ATOM 34556 H2 TIP3 3430 -31.985 -29.508 56.450 1.00 0.00 TIP3 H +ATOM 34557 OH2 TIP3 3431 -28.839 -27.277 38.918 1.00 0.00 TIP3 O +ATOM 34558 H1 TIP3 3431 -29.388 -27.209 39.717 1.00 0.00 TIP3 H +ATOM 34559 H2 TIP3 3431 -29.268 -28.140 38.677 1.00 0.00 TIP3 H +ATOM 34560 OH2 TIP3 3432 -26.585 -28.883 53.985 1.00 0.00 TIP3 O +ATOM 34561 H1 TIP3 3432 -25.773 -28.333 53.894 1.00 0.00 TIP3 H +ATOM 34562 H2 TIP3 3432 -27.251 -28.176 53.955 1.00 0.00 TIP3 H +ATOM 34563 OH2 TIP3 3433 -38.052 -31.438 56.528 1.00 0.00 TIP3 O +ATOM 34564 H1 TIP3 3433 -37.605 -32.292 56.388 1.00 0.00 TIP3 H +ATOM 34565 H2 TIP3 3433 -38.159 -31.485 57.498 1.00 0.00 TIP3 H +ATOM 34566 OH2 TIP3 3434 -33.392 -30.352 41.679 1.00 0.00 TIP3 O +ATOM 34567 H1 TIP3 3434 -33.892 -31.002 42.175 1.00 0.00 TIP3 H +ATOM 34568 H2 TIP3 3434 -32.974 -30.903 40.976 1.00 0.00 TIP3 H +ATOM 34569 OH2 TIP3 3435 -34.373 -32.379 53.776 1.00 0.00 TIP3 O +ATOM 34570 H1 TIP3 3435 -34.845 -31.637 54.195 1.00 0.00 TIP3 H +ATOM 34571 H2 TIP3 3435 -33.834 -31.901 53.119 1.00 0.00 TIP3 H +ATOM 34572 OH2 TIP3 3436 -32.270 -32.221 39.775 1.00 0.00 TIP3 O +ATOM 34573 H1 TIP3 3436 -32.396 -32.170 38.796 1.00 0.00 TIP3 H +ATOM 34574 H2 TIP3 3436 -31.319 -32.001 39.852 1.00 0.00 TIP3 H +ATOM 34575 OH2 TIP3 3437 -28.776 -29.873 57.680 1.00 0.00 TIP3 O +ATOM 34576 H1 TIP3 3437 -28.057 -29.995 57.037 1.00 0.00 TIP3 H +ATOM 34577 H2 TIP3 3437 -29.181 -30.754 57.685 1.00 0.00 TIP3 H +ATOM 34578 OH2 TIP3 3438 -22.962 -29.813 39.180 1.00 0.00 TIP3 O +ATOM 34579 H1 TIP3 3438 -23.122 -30.175 38.290 1.00 0.00 TIP3 H +ATOM 34580 H2 TIP3 3438 -22.868 -28.845 39.005 1.00 0.00 TIP3 H +ATOM 34581 OH2 TIP3 3439 -33.697 -35.287 55.022 1.00 0.00 TIP3 O +ATOM 34582 H1 TIP3 3439 -33.675 -36.001 54.337 1.00 0.00 TIP3 H +ATOM 34583 H2 TIP3 3439 -34.095 -34.509 54.608 1.00 0.00 TIP3 H +ATOM 34584 OH2 TIP3 3440 -33.267 -36.565 52.497 1.00 0.00 TIP3 O +ATOM 34585 H1 TIP3 3440 -32.744 -36.449 51.672 1.00 0.00 TIP3 H +ATOM 34586 H2 TIP3 3440 -34.117 -36.944 52.164 1.00 0.00 TIP3 H +ATOM 34587 OH2 TIP3 3441 -31.861 -31.485 52.442 1.00 0.00 TIP3 O +ATOM 34588 H1 TIP3 3441 -30.919 -31.454 52.218 1.00 0.00 TIP3 H +ATOM 34589 H2 TIP3 3441 -32.066 -30.530 52.429 1.00 0.00 TIP3 H +ATOM 34590 OH2 TIP3 3442 -27.338 -33.577 57.735 1.00 0.00 TIP3 O +ATOM 34591 H1 TIP3 3442 -27.076 -34.475 57.486 1.00 0.00 TIP3 H +ATOM 34592 H2 TIP3 3442 -26.503 -33.087 57.642 1.00 0.00 TIP3 H +ATOM 34593 OH2 TIP3 3443 -25.970 -30.669 55.973 1.00 0.00 TIP3 O +ATOM 34594 H1 TIP3 3443 -26.245 -30.058 55.251 1.00 0.00 TIP3 H +ATOM 34595 H2 TIP3 3443 -25.034 -30.797 55.702 1.00 0.00 TIP3 H +ATOM 34596 OH2 TIP3 3444 -35.322 -33.861 56.736 1.00 0.00 TIP3 O +ATOM 34597 H1 TIP3 3444 -36.009 -34.560 56.731 1.00 0.00 TIP3 H +ATOM 34598 H2 TIP3 3444 -34.597 -34.298 56.267 1.00 0.00 TIP3 H +ATOM 34599 OH2 TIP3 3445 -32.335 -39.269 52.441 1.00 0.00 TIP3 O +ATOM 34600 H1 TIP3 3445 -32.552 -38.406 52.851 1.00 0.00 TIP3 H +ATOM 34601 H2 TIP3 3445 -33.212 -39.634 52.684 1.00 0.00 TIP3 H +ATOM 34602 OH2 TIP3 3446 -31.234 -35.122 56.490 1.00 0.00 TIP3 O +ATOM 34603 H1 TIP3 3446 -31.493 -35.304 57.411 1.00 0.00 TIP3 H +ATOM 34604 H2 TIP3 3446 -32.078 -35.299 56.047 1.00 0.00 TIP3 H +ATOM 34605 OH2 TIP3 3447 -28.628 -35.980 55.693 1.00 0.00 TIP3 O +ATOM 34606 H1 TIP3 3447 -29.581 -35.905 55.819 1.00 0.00 TIP3 H +ATOM 34607 H2 TIP3 3447 -28.297 -36.546 56.415 1.00 0.00 TIP3 H +ATOM 34608 OH2 TIP3 3448 -26.914 -37.072 57.522 1.00 0.00 TIP3 O +ATOM 34609 H1 TIP3 3448 -26.940 -38.052 57.422 1.00 0.00 TIP3 H +ATOM 34610 H2 TIP3 3448 -27.149 -36.966 58.460 1.00 0.00 TIP3 H +ATOM 34611 OH2 TIP3 3449 -37.135 -36.075 56.620 1.00 0.00 TIP3 O +ATOM 34612 H1 TIP3 3449 -36.899 -36.833 56.044 1.00 0.00 TIP3 H +ATOM 34613 H2 TIP3 3449 -37.143 -36.496 57.505 1.00 0.00 TIP3 H +ATOM 34614 OH2 TIP3 3450 -31.984 40.072 55.734 1.00 0.00 TIP3 O +ATOM 34615 H1 TIP3 3450 -31.417 39.371 55.457 1.00 0.00 TIP3 H +ATOM 34616 H2 TIP3 3450 -32.420 40.400 54.921 1.00 0.00 TIP3 H +ATOM 34617 OH2 TIP3 3451 -31.825 -38.312 57.675 1.00 0.00 TIP3 O +ATOM 34618 H1 TIP3 3451 -32.002 -38.895 56.901 1.00 0.00 TIP3 H +ATOM 34619 H2 TIP3 3451 -32.498 -37.624 57.575 1.00 0.00 TIP3 H +ATOM 34620 OH2 TIP3 3452 -32.450 -21.314 40.879 1.00 0.00 TIP3 O +ATOM 34621 H1 TIP3 3452 -31.489 -21.377 40.922 1.00 0.00 TIP3 H +ATOM 34622 H2 TIP3 3452 -32.575 -20.869 40.042 1.00 0.00 TIP3 H +ATOM 34623 OH2 TIP3 3453 -38.689 -27.445 40.557 1.00 0.00 TIP3 O +ATOM 34624 H1 TIP3 3453 -37.887 -26.860 40.572 1.00 0.00 TIP3 H +ATOM 34625 H2 TIP3 3453 -38.770 -27.601 39.606 1.00 0.00 TIP3 H +ATOM 34626 OH2 TIP3 3454 40.428 -21.237 45.123 1.00 0.00 TIP3 O +ATOM 34627 H1 TIP3 3454 39.668 -21.746 44.804 1.00 0.00 TIP3 H +ATOM 34628 H2 TIP3 3454 40.626 -21.864 45.848 1.00 0.00 TIP3 H +ATOM 34629 OH2 TIP3 3455 -38.842 -23.230 47.021 1.00 0.00 TIP3 O +ATOM 34630 H1 TIP3 3455 -39.414 -24.013 47.123 1.00 0.00 TIP3 H +ATOM 34631 H2 TIP3 3455 -38.769 -22.894 47.937 1.00 0.00 TIP3 H +ATOM 34632 OH2 TIP3 3456 -21.797 -22.334 50.013 1.00 0.00 TIP3 O +ATOM 34633 H1 TIP3 3456 -21.694 -22.542 50.952 1.00 0.00 TIP3 H +ATOM 34634 H2 TIP3 3456 -20.940 -21.957 49.811 1.00 0.00 TIP3 H +ATOM 34635 OH2 TIP3 3457 -22.420 -22.848 53.286 1.00 0.00 TIP3 O +ATOM 34636 H1 TIP3 3457 -22.588 -23.587 52.656 1.00 0.00 TIP3 H +ATOM 34637 H2 TIP3 3457 -21.723 -23.330 53.753 1.00 0.00 TIP3 H +ATOM 34638 OH2 TIP3 3458 -23.774 -27.212 57.771 1.00 0.00 TIP3 O +ATOM 34639 H1 TIP3 3458 -24.668 -27.221 58.156 1.00 0.00 TIP3 H +ATOM 34640 H2 TIP3 3458 -23.361 -26.411 58.143 1.00 0.00 TIP3 H +ATOM 34641 OH2 TIP3 3459 -22.390 -28.886 43.154 1.00 0.00 TIP3 O +ATOM 34642 H1 TIP3 3459 -21.523 -28.500 43.355 1.00 0.00 TIP3 H +ATOM 34643 H2 TIP3 3459 -22.416 -29.595 43.832 1.00 0.00 TIP3 H +ATOM 34644 OH2 TIP3 3460 -22.081 -30.799 45.036 1.00 0.00 TIP3 O +ATOM 34645 H1 TIP3 3460 -22.829 -31.293 45.439 1.00 0.00 TIP3 H +ATOM 34646 H2 TIP3 3460 -21.446 -30.730 45.785 1.00 0.00 TIP3 H +ATOM 34647 OH2 TIP3 3461 -22.309 -28.150 50.002 1.00 0.00 TIP3 O +ATOM 34648 H1 TIP3 3461 -21.505 -28.580 49.634 1.00 0.00 TIP3 H +ATOM 34649 H2 TIP3 3461 -22.108 -27.196 49.931 1.00 0.00 TIP3 H +ATOM 34650 OH2 TIP3 3462 -23.675 -25.502 52.459 1.00 0.00 TIP3 O +ATOM 34651 H1 TIP3 3462 -24.339 -24.906 52.852 1.00 0.00 TIP3 H +ATOM 34652 H2 TIP3 3462 -24.191 -25.619 51.642 1.00 0.00 TIP3 H +ATOM 34653 OH2 TIP3 3463 -21.739 -30.985 41.418 1.00 0.00 TIP3 O +ATOM 34654 H1 TIP3 3463 -22.345 -30.673 40.714 1.00 0.00 TIP3 H +ATOM 34655 H2 TIP3 3463 -21.876 -30.282 42.080 1.00 0.00 TIP3 H +ATOM 34656 OH2 TIP3 3464 -23.341 -33.801 39.902 1.00 0.00 TIP3 O +ATOM 34657 H1 TIP3 3464 -23.311 -33.119 39.220 1.00 0.00 TIP3 H +ATOM 34658 H2 TIP3 3464 -23.591 -34.614 39.412 1.00 0.00 TIP3 H +ATOM 34659 OH2 TIP3 3465 -24.253 -32.361 45.621 1.00 0.00 TIP3 O +ATOM 34660 H1 TIP3 3465 -24.381 -33.316 45.548 1.00 0.00 TIP3 H +ATOM 34661 H2 TIP3 3465 -24.548 -32.181 46.534 1.00 0.00 TIP3 H +ATOM 34662 OH2 TIP3 3466 -39.181 -30.424 49.789 1.00 0.00 TIP3 O +ATOM 34663 H1 TIP3 3466 -39.051 -30.432 48.811 1.00 0.00 TIP3 H +ATOM 34664 H2 TIP3 3466 -38.257 -30.472 50.103 1.00 0.00 TIP3 H +ATOM 34665 OH2 TIP3 3467 -23.360 -30.394 55.440 1.00 0.00 TIP3 O +ATOM 34666 H1 TIP3 3467 -22.749 -31.158 55.372 1.00 0.00 TIP3 H +ATOM 34667 H2 TIP3 3467 -22.736 -29.656 55.284 1.00 0.00 TIP3 H +ATOM 34668 OH2 TIP3 3468 -21.937 -32.599 56.123 1.00 0.00 TIP3 O +ATOM 34669 H1 TIP3 3468 -22.784 -32.912 55.749 1.00 0.00 TIP3 H +ATOM 34670 H2 TIP3 3468 -21.311 -33.295 55.862 1.00 0.00 TIP3 H +ATOM 34671 OH2 TIP3 3469 -24.106 -36.278 39.083 1.00 0.00 TIP3 O +ATOM 34672 H1 TIP3 3469 -23.527 -36.747 39.716 1.00 0.00 TIP3 H +ATOM 34673 H2 TIP3 3469 -24.956 -36.751 39.166 1.00 0.00 TIP3 H +ATOM 34674 OH2 TIP3 3470 -24.609 -34.771 44.015 1.00 0.00 TIP3 O +ATOM 34675 H1 TIP3 3470 -24.277 -35.681 44.207 1.00 0.00 TIP3 H +ATOM 34676 H2 TIP3 3470 -23.785 -34.356 43.724 1.00 0.00 TIP3 H +ATOM 34677 OH2 TIP3 3471 -23.913 -34.226 49.482 1.00 0.00 TIP3 O +ATOM 34678 H1 TIP3 3471 -22.957 -34.006 49.493 1.00 0.00 TIP3 H +ATOM 34679 H2 TIP3 3471 -24.153 -34.157 50.422 1.00 0.00 TIP3 H +ATOM 34680 OH2 TIP3 3472 -23.714 -33.464 52.529 1.00 0.00 TIP3 O +ATOM 34681 H1 TIP3 3472 -24.694 -33.324 52.524 1.00 0.00 TIP3 H +ATOM 34682 H2 TIP3 3472 -23.409 -32.624 52.102 1.00 0.00 TIP3 H +ATOM 34683 OH2 TIP3 3473 -39.512 -34.978 55.711 1.00 0.00 TIP3 O +ATOM 34684 H1 TIP3 3473 -38.611 -35.232 55.993 1.00 0.00 TIP3 H +ATOM 34685 H2 TIP3 3473 -40.087 -35.608 56.167 1.00 0.00 TIP3 H +ATOM 34686 OH2 TIP3 3474 -21.342 -39.424 57.677 1.00 0.00 TIP3 O +ATOM 34687 H1 TIP3 3474 -21.332 -40.126 57.012 1.00 0.00 TIP3 H +ATOM 34688 H2 TIP3 3474 -21.463 -38.655 57.092 1.00 0.00 TIP3 H +ATOM 34689 OH2 TIP3 3475 -23.906 -37.436 44.028 1.00 0.00 TIP3 O +ATOM 34690 H1 TIP3 3475 -23.627 -37.849 44.894 1.00 0.00 TIP3 H +ATOM 34691 H2 TIP3 3475 -24.449 -38.154 43.641 1.00 0.00 TIP3 H +ATOM 34692 OH2 TIP3 3476 -38.330 -36.739 48.769 1.00 0.00 TIP3 O +ATOM 34693 H1 TIP3 3476 -37.854 -37.532 49.061 1.00 0.00 TIP3 H +ATOM 34694 H2 TIP3 3476 -37.827 -36.008 49.148 1.00 0.00 TIP3 H +ATOM 34695 OH2 TIP3 3477 -39.873 -33.356 49.831 1.00 0.00 TIP3 O +ATOM 34696 H1 TIP3 3477 -39.425 -33.635 49.027 1.00 0.00 TIP3 H +ATOM 34697 H2 TIP3 3477 -39.477 -32.497 50.016 1.00 0.00 TIP3 H +ATOM 34698 OH2 TIP3 3478 -22.055 -37.408 55.973 1.00 0.00 TIP3 O +ATOM 34699 H1 TIP3 3478 -22.965 -37.047 55.961 1.00 0.00 TIP3 H +ATOM 34700 H2 TIP3 3478 -22.123 -37.884 55.131 1.00 0.00 TIP3 H +ATOM 34701 OH2 TIP3 3479 -22.042 -37.424 40.724 1.00 0.00 TIP3 O +ATOM 34702 H1 TIP3 3479 -21.675 -38.127 40.145 1.00 0.00 TIP3 H +ATOM 34703 H2 TIP3 3479 -21.335 -36.767 40.720 1.00 0.00 TIP3 H +ATOM 34704 OH2 TIP3 3480 -40.000 -37.637 42.788 1.00 0.00 TIP3 O +ATOM 34705 H1 TIP3 3480 -40.651 -37.315 43.436 1.00 0.00 TIP3 H +ATOM 34706 H2 TIP3 3480 -39.318 -36.917 42.783 1.00 0.00 TIP3 H +ATOM 34707 OH2 TIP3 3481 -25.006 -22.470 45.758 1.00 0.00 TIP3 O +ATOM 34708 H1 TIP3 3481 -24.327 -22.750 45.116 1.00 0.00 TIP3 H +ATOM 34709 H2 TIP3 3481 -24.488 -21.970 46.412 1.00 0.00 TIP3 H +ATOM 34710 OH2 TIP3 3482 40.468 -39.058 52.097 1.00 0.00 TIP3 O +ATOM 34711 H1 TIP3 3482 39.819 -39.050 52.800 1.00 0.00 TIP3 H +ATOM 34712 H2 TIP3 3482 40.196 -38.235 51.617 1.00 0.00 TIP3 H +ATOM 34713 OH2 TIP3 3483 -37.637 -25.746 56.262 1.00 0.00 TIP3 O +ATOM 34714 H1 TIP3 3483 -38.234 -25.180 55.772 1.00 0.00 TIP3 H +ATOM 34715 H2 TIP3 3483 -37.735 -25.536 57.193 1.00 0.00 TIP3 H +ATOM 34716 OH2 TIP3 3484 -34.635 -24.527 52.544 1.00 0.00 TIP3 O +ATOM 34717 H1 TIP3 3484 -34.995 -23.667 52.261 1.00 0.00 TIP3 H +ATOM 34718 H2 TIP3 3484 -33.705 -24.448 52.216 1.00 0.00 TIP3 H +ATOM 34719 OH2 TIP3 3485 -30.369 -23.105 55.430 1.00 0.00 TIP3 O +ATOM 34720 H1 TIP3 3485 -30.230 -23.507 56.309 1.00 0.00 TIP3 H +ATOM 34721 H2 TIP3 3485 -29.451 -22.831 55.177 1.00 0.00 TIP3 H +ATOM 34722 OH2 TIP3 3486 -28.107 -21.828 54.822 1.00 0.00 TIP3 O +ATOM 34723 H1 TIP3 3486 -27.394 -22.381 54.440 1.00 0.00 TIP3 H +ATOM 34724 H2 TIP3 3486 -27.630 -21.399 55.548 1.00 0.00 TIP3 H +ATOM 34725 OH2 TIP3 3487 -23.262 -38.858 53.883 1.00 0.00 TIP3 O +ATOM 34726 H1 TIP3 3487 -24.110 -38.583 53.484 1.00 0.00 TIP3 H +ATOM 34727 H2 TIP3 3487 -23.264 -39.819 53.770 1.00 0.00 TIP3 H +ATOM 34728 OH2 TIP3 3488 -37.144 -21.220 52.496 1.00 0.00 TIP3 O +ATOM 34729 H1 TIP3 3488 -37.949 -20.833 52.093 1.00 0.00 TIP3 H +ATOM 34730 H2 TIP3 3488 -37.573 -21.529 53.318 1.00 0.00 TIP3 H +ATOM 34731 OH2 TIP3 3489 -34.741 -21.765 51.544 1.00 0.00 TIP3 O +ATOM 34732 H1 TIP3 3489 -35.626 -21.591 51.958 1.00 0.00 TIP3 H +ATOM 34733 H2 TIP3 3489 -34.825 -21.178 50.776 1.00 0.00 TIP3 H +ATOM 34734 OH2 TIP3 3490 -30.215 -21.850 50.686 1.00 0.00 TIP3 O +ATOM 34735 H1 TIP3 3490 -30.565 -21.210 50.061 1.00 0.00 TIP3 H +ATOM 34736 H2 TIP3 3490 -29.928 -21.275 51.438 1.00 0.00 TIP3 H +ATOM 34737 OH2 TIP3 3491 -28.181 -22.442 52.102 1.00 0.00 TIP3 O +ATOM 34738 H1 TIP3 3491 -28.707 -22.620 51.310 1.00 0.00 TIP3 H +ATOM 34739 H2 TIP3 3491 -27.321 -22.236 51.714 1.00 0.00 TIP3 H +ATOM 34740 OH2 TIP3 3492 -25.165 -21.396 52.013 1.00 0.00 TIP3 O +ATOM 34741 H1 TIP3 3492 -25.206 -20.456 51.727 1.00 0.00 TIP3 H +ATOM 34742 H2 TIP3 3492 -25.012 -21.877 51.171 1.00 0.00 TIP3 H +ATOM 34743 OH2 TIP3 3493 -37.728 -22.643 49.395 1.00 0.00 TIP3 O +ATOM 34744 H1 TIP3 3493 -37.882 -23.074 50.252 1.00 0.00 TIP3 H +ATOM 34745 H2 TIP3 3493 -36.937 -23.100 49.056 1.00 0.00 TIP3 H +ATOM 34746 OH2 TIP3 3494 -35.747 -23.992 48.109 1.00 0.00 TIP3 O +ATOM 34747 H1 TIP3 3494 -35.884 -24.918 48.392 1.00 0.00 TIP3 H +ATOM 34748 H2 TIP3 3494 -34.865 -23.803 48.507 1.00 0.00 TIP3 H +ATOM 34749 OH2 TIP3 3495 -33.164 -23.507 48.968 1.00 0.00 TIP3 O +ATOM 34750 H1 TIP3 3495 -32.932 -24.422 48.752 1.00 0.00 TIP3 H +ATOM 34751 H2 TIP3 3495 -33.026 -23.500 49.929 1.00 0.00 TIP3 H +ATOM 34752 OH2 TIP3 3496 -29.693 -37.757 48.076 1.00 0.00 TIP3 O +ATOM 34753 H1 TIP3 3496 -30.287 -38.434 48.434 1.00 0.00 TIP3 H +ATOM 34754 H2 TIP3 3496 -29.031 -38.296 47.629 1.00 0.00 TIP3 H +ATOM 34755 OH2 TIP3 3497 -24.504 -39.129 48.467 1.00 0.00 TIP3 O +ATOM 34756 H1 TIP3 3497 -23.884 -39.026 47.706 1.00 0.00 TIP3 H +ATOM 34757 H2 TIP3 3497 -25.352 -39.343 48.033 1.00 0.00 TIP3 H +ATOM 34758 OH2 TIP3 3498 -23.028 -38.450 46.263 1.00 0.00 TIP3 O +ATOM 34759 H1 TIP3 3498 -22.306 -39.105 46.146 1.00 0.00 TIP3 H +ATOM 34760 H2 TIP3 3498 -22.423 -37.763 46.615 1.00 0.00 TIP3 H +ATOM 34761 OH2 TIP3 3499 -37.209 -39.199 45.948 1.00 0.00 TIP3 O +ATOM 34762 H1 TIP3 3499 -38.063 -39.416 45.551 1.00 0.00 TIP3 H +ATOM 34763 H2 TIP3 3499 -36.832 -40.091 45.986 1.00 0.00 TIP3 H +ATOM 34764 OH2 TIP3 3500 -37.858 -38.690 41.867 1.00 0.00 TIP3 O +ATOM 34765 H1 TIP3 3500 -37.888 -38.503 40.913 1.00 0.00 TIP3 H +ATOM 34766 H2 TIP3 3500 -38.783 -38.480 42.129 1.00 0.00 TIP3 H +ATOM 34767 OH2 TIP3 3501 -32.875 -38.933 45.731 1.00 0.00 TIP3 O +ATOM 34768 H1 TIP3 3501 -31.922 -38.837 45.573 1.00 0.00 TIP3 H +ATOM 34769 H2 TIP3 3501 -32.827 -39.449 46.536 1.00 0.00 TIP3 H +ATOM 34770 OH2 TIP3 3502 -27.143 -39.164 47.485 1.00 0.00 TIP3 O +ATOM 34771 H1 TIP3 3502 -27.234 -39.037 46.529 1.00 0.00 TIP3 H +ATOM 34772 H2 TIP3 3502 -27.350 -40.104 47.577 1.00 0.00 TIP3 H +ATOM 34773 OH2 TIP3 3503 -25.810 -39.211 43.158 1.00 0.00 TIP3 O +ATOM 34774 H1 TIP3 3503 -26.577 -38.646 42.947 1.00 0.00 TIP3 H +ATOM 34775 H2 TIP3 3503 -26.160 -40.102 43.220 1.00 0.00 TIP3 H +ATOM 34776 OH2 TIP3 3504 -38.681 -23.493 42.732 1.00 0.00 TIP3 O +ATOM 34777 H1 TIP3 3504 -39.098 -23.550 41.851 1.00 0.00 TIP3 H +ATOM 34778 H2 TIP3 3504 -38.583 -22.524 42.780 1.00 0.00 TIP3 H +ATOM 34779 OH2 TIP3 3505 -36.584 -37.359 39.996 1.00 0.00 TIP3 O +ATOM 34780 H1 TIP3 3505 -36.065 -38.087 39.604 1.00 0.00 TIP3 H +ATOM 34781 H2 TIP3 3505 -36.042 -37.208 40.790 1.00 0.00 TIP3 H +ATOM 34782 OH2 TIP3 3506 -31.754 -37.293 42.692 1.00 0.00 TIP3 O +ATOM 34783 H1 TIP3 3506 -31.352 -37.844 43.385 1.00 0.00 TIP3 H +ATOM 34784 H2 TIP3 3506 -31.564 -36.403 43.059 1.00 0.00 TIP3 H +ATOM 34785 OH2 TIP3 3507 -29.678 -22.157 41.040 1.00 0.00 TIP3 O +ATOM 34786 H1 TIP3 3507 -28.758 -21.986 40.788 1.00 0.00 TIP3 H +ATOM 34787 H2 TIP3 3507 -29.945 -22.728 40.287 1.00 0.00 TIP3 H +ATOM 34788 OH2 TIP3 3508 -23.064 -22.712 43.803 1.00 0.00 TIP3 O +ATOM 34789 H1 TIP3 3508 -23.233 -23.497 43.232 1.00 0.00 TIP3 H +ATOM 34790 H2 TIP3 3508 -23.125 -21.977 43.156 1.00 0.00 TIP3 H +ATOM 34791 OH2 TIP3 3509 -37.434 -38.566 55.554 1.00 0.00 TIP3 O +ATOM 34792 H1 TIP3 3509 -37.717 -39.484 55.723 1.00 0.00 TIP3 H +ATOM 34793 H2 TIP3 3509 -36.466 -38.687 55.611 1.00 0.00 TIP3 H +ATOM 34794 OH2 TIP3 3510 -35.234 -39.290 57.497 1.00 0.00 TIP3 O +ATOM 34795 H1 TIP3 3510 -34.710 -39.290 56.663 1.00 0.00 TIP3 H +ATOM 34796 H2 TIP3 3510 -35.883 -39.996 57.297 1.00 0.00 TIP3 H +ATOM 34797 OH2 TIP3 3511 -36.538 -22.286 39.663 1.00 0.00 TIP3 O +ATOM 34798 H1 TIP3 3511 -37.086 -22.313 40.463 1.00 0.00 TIP3 H +ATOM 34799 H2 TIP3 3511 -36.001 -23.087 39.864 1.00 0.00 TIP3 H +ATOM 34800 OH2 TIP3 3512 -26.924 40.565 57.206 1.00 0.00 TIP3 O +ATOM 34801 H1 TIP3 3512 -26.974 39.875 57.889 1.00 0.00 TIP3 H +ATOM 34802 H2 TIP3 3512 -26.081 40.313 56.798 1.00 0.00 TIP3 H +ATOM 34803 OH2 TIP3 3513 -23.819 -23.935 55.953 1.00 0.00 TIP3 O +ATOM 34804 H1 TIP3 3513 -24.536 -24.051 55.294 1.00 0.00 TIP3 H +ATOM 34805 H2 TIP3 3513 -23.893 -22.968 56.034 1.00 0.00 TIP3 H +ATOM 34806 OH2 TIP3 3514 -9.322 -29.990 45.864 1.00 0.00 TIP3 O +ATOM 34807 H1 TIP3 3514 -9.209 -29.002 45.882 1.00 0.00 TIP3 H +ATOM 34808 H2 TIP3 3514 -9.774 -30.120 45.026 1.00 0.00 TIP3 H +ATOM 34809 OH2 TIP3 3515 -10.498 -30.837 49.268 1.00 0.00 TIP3 O +ATOM 34810 H1 TIP3 3515 -10.469 -31.390 50.085 1.00 0.00 TIP3 H +ATOM 34811 H2 TIP3 3515 -10.878 -31.447 48.624 1.00 0.00 TIP3 H +ATOM 34812 OH2 TIP3 3516 -17.153 -31.594 50.826 1.00 0.00 TIP3 O +ATOM 34813 H1 TIP3 3516 -17.891 -31.894 51.406 1.00 0.00 TIP3 H +ATOM 34814 H2 TIP3 3516 -17.364 -30.662 50.986 1.00 0.00 TIP3 H +ATOM 34815 OH2 TIP3 3517 -6.808 -27.818 47.746 1.00 0.00 TIP3 O +ATOM 34816 H1 TIP3 3517 -7.208 -28.554 48.206 1.00 0.00 TIP3 H +ATOM 34817 H2 TIP3 3517 -6.813 -27.099 48.386 1.00 0.00 TIP3 H +ATOM 34818 OH2 TIP3 3518 -17.192 -26.648 49.261 1.00 0.00 TIP3 O +ATOM 34819 H1 TIP3 3518 -17.520 -27.554 49.093 1.00 0.00 TIP3 H +ATOM 34820 H2 TIP3 3518 -16.248 -26.821 49.408 1.00 0.00 TIP3 H +ATOM 34821 OH2 TIP3 3519 -20.546 -33.171 44.836 1.00 0.00 TIP3 O +ATOM 34822 H1 TIP3 3519 -20.988 -32.303 44.815 1.00 0.00 TIP3 H +ATOM 34823 H2 TIP3 3519 -21.153 -33.712 44.323 1.00 0.00 TIP3 H +ATOM 34824 OH2 TIP3 3520 -19.828 -31.027 46.775 1.00 0.00 TIP3 O +ATOM 34825 H1 TIP3 3520 -19.526 -31.718 47.411 1.00 0.00 TIP3 H +ATOM 34826 H2 TIP3 3520 -19.038 -30.801 46.278 1.00 0.00 TIP3 H +ATOM 34827 OH2 TIP3 3521 -9.787 -22.555 47.960 1.00 0.00 TIP3 O +ATOM 34828 H1 TIP3 3521 -9.154 -23.217 47.590 1.00 0.00 TIP3 H +ATOM 34829 H2 TIP3 3521 -9.997 -23.008 48.777 1.00 0.00 TIP3 H +ATOM 34830 OH2 TIP3 3522 -12.107 -28.424 49.829 1.00 0.00 TIP3 O +ATOM 34831 H1 TIP3 3522 -11.768 -29.023 49.156 1.00 0.00 TIP3 H +ATOM 34832 H2 TIP3 3522 -11.289 -28.244 50.333 1.00 0.00 TIP3 H +ATOM 34833 OH2 TIP3 3523 -3.505 -36.811 50.512 1.00 0.00 TIP3 O +ATOM 34834 H1 TIP3 3523 -3.367 -36.158 51.234 1.00 0.00 TIP3 H +ATOM 34835 H2 TIP3 3523 -2.969 -36.386 49.822 1.00 0.00 TIP3 H +ATOM 34836 OH2 TIP3 3524 -8.982 -33.954 50.075 1.00 0.00 TIP3 O +ATOM 34837 H1 TIP3 3524 -8.742 -34.900 50.155 1.00 0.00 TIP3 H +ATOM 34838 H2 TIP3 3524 -9.046 -33.855 49.113 1.00 0.00 TIP3 H +ATOM 34839 OH2 TIP3 3525 -15.824 -35.895 47.300 1.00 0.00 TIP3 O +ATOM 34840 H1 TIP3 3525 -15.709 -35.056 46.814 1.00 0.00 TIP3 H +ATOM 34841 H2 TIP3 3525 -16.215 -36.464 46.598 1.00 0.00 TIP3 H +ATOM 34842 OH2 TIP3 3526 -8.123 -35.703 45.764 1.00 0.00 TIP3 O +ATOM 34843 H1 TIP3 3526 -7.487 -36.099 46.397 1.00 0.00 TIP3 H +ATOM 34844 H2 TIP3 3526 -7.510 -35.239 45.180 1.00 0.00 TIP3 H +ATOM 34845 OH2 TIP3 3527 -19.189 -33.375 48.052 1.00 0.00 TIP3 O +ATOM 34846 H1 TIP3 3527 -18.576 -33.938 48.551 1.00 0.00 TIP3 H +ATOM 34847 H2 TIP3 3527 -19.114 -33.769 47.165 1.00 0.00 TIP3 H +ATOM 34848 OH2 TIP3 3528 -13.905 -31.887 47.235 1.00 0.00 TIP3 O +ATOM 34849 H1 TIP3 3528 -13.436 -32.499 47.839 1.00 0.00 TIP3 H +ATOM 34850 H2 TIP3 3528 -14.558 -32.518 46.865 1.00 0.00 TIP3 H +ATOM 34851 OH2 TIP3 3529 -3.062 -35.345 52.827 1.00 0.00 TIP3 O +ATOM 34852 H1 TIP3 3529 -3.661 -34.591 52.643 1.00 0.00 TIP3 H +ATOM 34853 H2 TIP3 3529 -3.072 -35.365 53.794 1.00 0.00 TIP3 H +ATOM 34854 OH2 TIP3 3530 -16.884 -36.946 51.395 1.00 0.00 TIP3 O +ATOM 34855 H1 TIP3 3530 -17.171 -36.406 50.615 1.00 0.00 TIP3 H +ATOM 34856 H2 TIP3 3530 -17.593 -36.677 52.038 1.00 0.00 TIP3 H +ATOM 34857 OH2 TIP3 3531 -9.851 -27.519 44.912 1.00 0.00 TIP3 O +ATOM 34858 H1 TIP3 3531 -9.809 -27.681 43.962 1.00 0.00 TIP3 H +ATOM 34859 H2 TIP3 3531 -9.917 -26.538 44.959 1.00 0.00 TIP3 H +ATOM 34860 OH2 TIP3 3532 -14.366 -29.275 51.587 1.00 0.00 TIP3 O +ATOM 34861 H1 TIP3 3532 -15.080 -28.656 51.848 1.00 0.00 TIP3 H +ATOM 34862 H2 TIP3 3532 -13.677 -28.678 51.259 1.00 0.00 TIP3 H +ATOM 34863 OH2 TIP3 3533 -6.270 -36.333 47.702 1.00 0.00 TIP3 O +ATOM 34864 H1 TIP3 3533 -6.474 -37.175 48.140 1.00 0.00 TIP3 H +ATOM 34865 H2 TIP3 3533 -5.597 -35.960 48.307 1.00 0.00 TIP3 H +ATOM 34866 OH2 TIP3 3534 -17.287 -35.111 49.386 1.00 0.00 TIP3 O +ATOM 34867 H1 TIP3 3534 -16.704 -34.380 49.710 1.00 0.00 TIP3 H +ATOM 34868 H2 TIP3 3534 -16.788 -35.476 48.616 1.00 0.00 TIP3 H +ATOM 34869 OH2 TIP3 3535 -15.976 -27.293 52.383 1.00 0.00 TIP3 O +ATOM 34870 H1 TIP3 3535 -16.057 -26.369 52.083 1.00 0.00 TIP3 H +ATOM 34871 H2 TIP3 3535 -16.860 -27.381 52.823 1.00 0.00 TIP3 H +ATOM 34872 OH2 TIP3 3536 -19.869 -27.718 43.203 1.00 0.00 TIP3 O +ATOM 34873 H1 TIP3 3536 -20.110 -27.324 42.347 1.00 0.00 TIP3 H +ATOM 34874 H2 TIP3 3536 -19.762 -26.917 43.759 1.00 0.00 TIP3 H +ATOM 34875 OH2 TIP3 3537 -6.285 -26.010 50.023 1.00 0.00 TIP3 O +ATOM 34876 H1 TIP3 3537 -7.258 -25.896 50.079 1.00 0.00 TIP3 H +ATOM 34877 H2 TIP3 3537 -6.014 -25.125 49.712 1.00 0.00 TIP3 H +ATOM 34878 OH2 TIP3 3538 -5.873 -37.684 51.502 1.00 0.00 TIP3 O +ATOM 34879 H1 TIP3 3538 -6.639 -37.166 51.222 1.00 0.00 TIP3 H +ATOM 34880 H2 TIP3 3538 -5.194 -37.411 50.847 1.00 0.00 TIP3 H +ATOM 34881 OH2 TIP3 3539 -12.931 -39.592 48.830 1.00 0.00 TIP3 O +ATOM 34882 H1 TIP3 3539 -13.045 -40.538 48.925 1.00 0.00 TIP3 H +ATOM 34883 H2 TIP3 3539 -13.804 -39.241 49.075 1.00 0.00 TIP3 H +ATOM 34884 OH2 TIP3 3540 -8.261 -24.117 46.678 1.00 0.00 TIP3 O +ATOM 34885 H1 TIP3 3540 -7.790 -24.898 46.317 1.00 0.00 TIP3 H +ATOM 34886 H2 TIP3 3540 -7.642 -23.467 46.287 1.00 0.00 TIP3 H +ATOM 34887 OH2 TIP3 3541 -6.981 -27.727 44.989 1.00 0.00 TIP3 O +ATOM 34888 H1 TIP3 3541 -7.159 -27.033 44.343 1.00 0.00 TIP3 H +ATOM 34889 H2 TIP3 3541 -6.687 -27.123 45.713 1.00 0.00 TIP3 H +ATOM 34890 OH2 TIP3 3542 -5.160 -27.706 53.572 1.00 0.00 TIP3 O +ATOM 34891 H1 TIP3 3542 -5.051 -28.401 52.883 1.00 0.00 TIP3 H +ATOM 34892 H2 TIP3 3542 -4.973 -26.890 53.076 1.00 0.00 TIP3 H +ATOM 34893 OH2 TIP3 3543 -10.701 -30.829 43.239 1.00 0.00 TIP3 O +ATOM 34894 H1 TIP3 3543 -11.295 -30.176 42.797 1.00 0.00 TIP3 H +ATOM 34895 H2 TIP3 3543 -9.934 -30.792 42.622 1.00 0.00 TIP3 H +ATOM 34896 OH2 TIP3 3544 -10.603 -32.224 40.385 1.00 0.00 TIP3 O +ATOM 34897 H1 TIP3 3544 -9.834 -32.194 40.980 1.00 0.00 TIP3 H +ATOM 34898 H2 TIP3 3544 -10.312 -32.946 39.817 1.00 0.00 TIP3 H +ATOM 34899 OH2 TIP3 3545 -3.226 -31.397 51.518 1.00 0.00 TIP3 O +ATOM 34900 H1 TIP3 3545 -3.899 -30.698 51.637 1.00 0.00 TIP3 H +ATOM 34901 H2 TIP3 3545 -2.714 -31.071 50.746 1.00 0.00 TIP3 H +ATOM 34902 OH2 TIP3 3546 -7.287 -30.822 44.213 1.00 0.00 TIP3 O +ATOM 34903 H1 TIP3 3546 -7.817 -30.308 44.855 1.00 0.00 TIP3 H +ATOM 34904 H2 TIP3 3546 -6.655 -31.282 44.795 1.00 0.00 TIP3 H +ATOM 34905 OH2 TIP3 3547 -8.045 -32.466 53.446 1.00 0.00 TIP3 O +ATOM 34906 H1 TIP3 3547 -7.368 -31.866 53.828 1.00 0.00 TIP3 H +ATOM 34907 H2 TIP3 3547 -8.058 -32.094 52.557 1.00 0.00 TIP3 H +ATOM 34908 OH2 TIP3 3548 -15.581 -29.974 46.189 1.00 0.00 TIP3 O +ATOM 34909 H1 TIP3 3548 -15.973 -30.351 45.362 1.00 0.00 TIP3 H +ATOM 34910 H2 TIP3 3548 -15.000 -30.693 46.507 1.00 0.00 TIP3 H +ATOM 34911 OH2 TIP3 3549 -14.336 -26.603 48.868 1.00 0.00 TIP3 O +ATOM 34912 H1 TIP3 3549 -14.291 -27.034 48.008 1.00 0.00 TIP3 H +ATOM 34913 H2 TIP3 3549 -13.528 -26.904 49.319 1.00 0.00 TIP3 H +ATOM 34914 OH2 TIP3 3550 -14.814 -31.298 49.781 1.00 0.00 TIP3 O +ATOM 34915 H1 TIP3 3550 -14.626 -30.925 48.922 1.00 0.00 TIP3 H +ATOM 34916 H2 TIP3 3550 -14.882 -30.536 50.404 1.00 0.00 TIP3 H +ATOM 34917 OH2 TIP3 3551 -8.868 -25.620 50.523 1.00 0.00 TIP3 O +ATOM 34918 H1 TIP3 3551 -9.134 -24.970 51.187 1.00 0.00 TIP3 H +ATOM 34919 H2 TIP3 3551 -9.118 -26.464 50.960 1.00 0.00 TIP3 H +ATOM 34920 OH2 TIP3 3552 -14.319 -26.752 54.534 1.00 0.00 TIP3 O +ATOM 34921 H1 TIP3 3552 -14.792 -26.042 55.025 1.00 0.00 TIP3 H +ATOM 34922 H2 TIP3 3552 -14.943 -26.949 53.800 1.00 0.00 TIP3 H +ATOM 34923 OH2 TIP3 3553 -8.340 -31.402 41.865 1.00 0.00 TIP3 O +ATOM 34924 H1 TIP3 3553 -7.790 -31.248 42.680 1.00 0.00 TIP3 H +ATOM 34925 H2 TIP3 3553 -7.837 -30.894 41.180 1.00 0.00 TIP3 H +ATOM 34926 OH2 TIP3 3554 -17.314 -30.674 53.791 1.00 0.00 TIP3 O +ATOM 34927 H1 TIP3 3554 -17.304 -29.960 54.449 1.00 0.00 TIP3 H +ATOM 34928 H2 TIP3 3554 -18.215 -30.559 53.418 1.00 0.00 TIP3 H +ATOM 34929 OH2 TIP3 3555 -10.676 -24.704 45.397 1.00 0.00 TIP3 O +ATOM 34930 H1 TIP3 3555 -10.180 -24.402 46.172 1.00 0.00 TIP3 H +ATOM 34931 H2 TIP3 3555 -11.169 -23.925 45.119 1.00 0.00 TIP3 H +ATOM 34932 OH2 TIP3 3556 -16.062 -24.782 55.303 1.00 0.00 TIP3 O +ATOM 34933 H1 TIP3 3556 -16.156 -24.815 54.324 1.00 0.00 TIP3 H +ATOM 34934 H2 TIP3 3556 -16.998 -24.910 55.554 1.00 0.00 TIP3 H +ATOM 34935 OH2 TIP3 3557 -4.491 -39.623 41.645 1.00 0.00 TIP3 O +ATOM 34936 H1 TIP3 3557 -5.329 -39.663 42.153 1.00 0.00 TIP3 H +ATOM 34937 H2 TIP3 3557 -4.308 -38.686 41.497 1.00 0.00 TIP3 H +ATOM 34938 OH2 TIP3 3558 -16.672 -30.946 43.861 1.00 0.00 TIP3 O +ATOM 34939 H1 TIP3 3558 -16.948 -30.184 43.304 1.00 0.00 TIP3 H +ATOM 34940 H2 TIP3 3558 -17.262 -31.640 43.550 1.00 0.00 TIP3 H +ATOM 34941 OH2 TIP3 3559 -3.436 -25.378 40.236 1.00 0.00 TIP3 O +ATOM 34942 H1 TIP3 3559 -3.357 -24.398 40.314 1.00 0.00 TIP3 H +ATOM 34943 H2 TIP3 3559 -2.503 -25.570 40.061 1.00 0.00 TIP3 H +ATOM 34944 OH2 TIP3 3560 -20.773 -28.285 52.881 1.00 0.00 TIP3 O +ATOM 34945 H1 TIP3 3560 -20.971 -28.377 51.936 1.00 0.00 TIP3 H +ATOM 34946 H2 TIP3 3560 -20.447 -29.211 52.950 1.00 0.00 TIP3 H +ATOM 34947 OH2 TIP3 3561 -20.714 -25.591 49.129 1.00 0.00 TIP3 O +ATOM 34948 H1 TIP3 3561 -19.833 -25.882 49.410 1.00 0.00 TIP3 H +ATOM 34949 H2 TIP3 3561 -20.995 -25.156 49.966 1.00 0.00 TIP3 H +ATOM 34950 OH2 TIP3 3562 -2.587 -25.110 55.121 1.00 0.00 TIP3 O +ATOM 34951 H1 TIP3 3562 -2.684 -26.079 55.153 1.00 0.00 TIP3 H +ATOM 34952 H2 TIP3 3562 -3.421 -24.824 55.544 1.00 0.00 TIP3 H +ATOM 34953 OH2 TIP3 3563 -11.586 -25.554 54.074 1.00 0.00 TIP3 O +ATOM 34954 H1 TIP3 3563 -11.565 -24.690 54.547 1.00 0.00 TIP3 H +ATOM 34955 H2 TIP3 3563 -12.487 -25.895 54.244 1.00 0.00 TIP3 H +ATOM 34956 OH2 TIP3 3564 -11.138 -21.785 43.822 1.00 0.00 TIP3 O +ATOM 34957 H1 TIP3 3564 -11.265 -21.836 42.861 1.00 0.00 TIP3 H +ATOM 34958 H2 TIP3 3564 -11.179 -20.824 43.990 1.00 0.00 TIP3 H +ATOM 34959 OH2 TIP3 3565 -17.517 -22.889 45.636 1.00 0.00 TIP3 O +ATOM 34960 H1 TIP3 3565 -17.343 -23.303 46.517 1.00 0.00 TIP3 H +ATOM 34961 H2 TIP3 3565 -18.361 -23.319 45.422 1.00 0.00 TIP3 H +ATOM 34962 OH2 TIP3 3566 -8.097 -22.555 40.789 1.00 0.00 TIP3 O +ATOM 34963 H1 TIP3 3566 -7.604 -23.296 40.368 1.00 0.00 TIP3 H +ATOM 34964 H2 TIP3 3566 -8.053 -22.805 41.738 1.00 0.00 TIP3 H +ATOM 34965 OH2 TIP3 3567 -8.427 -22.621 43.553 1.00 0.00 TIP3 O +ATOM 34966 H1 TIP3 3567 -9.380 -22.571 43.749 1.00 0.00 TIP3 H +ATOM 34967 H2 TIP3 3567 -8.137 -23.353 44.131 1.00 0.00 TIP3 H +ATOM 34968 OH2 TIP3 3568 -5.788 -34.008 56.072 1.00 0.00 TIP3 O +ATOM 34969 H1 TIP3 3568 -5.774 -33.223 55.478 1.00 0.00 TIP3 H +ATOM 34970 H2 TIP3 3568 -5.419 -34.651 55.450 1.00 0.00 TIP3 H +ATOM 34971 OH2 TIP3 3569 -18.253 -27.161 53.669 1.00 0.00 TIP3 O +ATOM 34972 H1 TIP3 3569 -18.090 -27.571 54.543 1.00 0.00 TIP3 H +ATOM 34973 H2 TIP3 3569 -19.136 -27.502 53.406 1.00 0.00 TIP3 H +ATOM 34974 OH2 TIP3 3570 -15.419 -38.580 49.615 1.00 0.00 TIP3 O +ATOM 34975 H1 TIP3 3570 -16.272 -38.777 49.132 1.00 0.00 TIP3 H +ATOM 34976 H2 TIP3 3570 -15.690 -37.741 50.012 1.00 0.00 TIP3 H +ATOM 34977 OH2 TIP3 3571 -10.916 -38.794 53.097 1.00 0.00 TIP3 O +ATOM 34978 H1 TIP3 3571 -10.490 -39.459 53.644 1.00 0.00 TIP3 H +ATOM 34979 H2 TIP3 3571 -11.844 -39.099 53.040 1.00 0.00 TIP3 H +ATOM 34980 OH2 TIP3 3572 -7.707 -35.247 53.821 1.00 0.00 TIP3 O +ATOM 34981 H1 TIP3 3572 -8.254 -35.400 54.628 1.00 0.00 TIP3 H +ATOM 34982 H2 TIP3 3572 -7.829 -34.287 53.654 1.00 0.00 TIP3 H +ATOM 34983 OH2 TIP3 3573 -6.885 -30.355 39.822 1.00 0.00 TIP3 O +ATOM 34984 H1 TIP3 3573 -6.927 -30.503 38.852 1.00 0.00 TIP3 H +ATOM 34985 H2 TIP3 3573 -6.037 -29.879 39.872 1.00 0.00 TIP3 H +ATOM 34986 OH2 TIP3 3574 -11.209 -36.499 40.285 1.00 0.00 TIP3 O +ATOM 34987 H1 TIP3 3574 -11.593 -36.546 41.180 1.00 0.00 TIP3 H +ATOM 34988 H2 TIP3 3574 -11.651 -37.284 39.912 1.00 0.00 TIP3 H +ATOM 34989 OH2 TIP3 3575 -15.485 -33.760 50.844 1.00 0.00 TIP3 O +ATOM 34990 H1 TIP3 3575 -16.218 -33.687 51.484 1.00 0.00 TIP3 H +ATOM 34991 H2 TIP3 3575 -15.552 -32.837 50.485 1.00 0.00 TIP3 H +ATOM 34992 OH2 TIP3 3576 -15.494 -33.618 45.682 1.00 0.00 TIP3 O +ATOM 34993 H1 TIP3 3576 -16.446 -33.849 45.599 1.00 0.00 TIP3 H +ATOM 34994 H2 TIP3 3576 -15.173 -33.927 44.807 1.00 0.00 TIP3 H +ATOM 34995 OH2 TIP3 3577 -9.950 -32.980 44.527 1.00 0.00 TIP3 O +ATOM 34996 H1 TIP3 3577 -10.313 -32.287 43.932 1.00 0.00 TIP3 H +ATOM 34997 H2 TIP3 3577 -9.337 -33.402 43.889 1.00 0.00 TIP3 H +ATOM 34998 OH2 TIP3 3578 -10.794 -32.898 55.546 1.00 0.00 TIP3 O +ATOM 34999 H1 TIP3 3578 -11.376 -33.527 56.030 1.00 0.00 TIP3 H +ATOM 35000 H2 TIP3 3578 -10.092 -32.883 56.224 1.00 0.00 TIP3 H +ATOM 35001 OH2 TIP3 3579 -9.029 -33.624 47.318 1.00 0.00 TIP3 O +ATOM 35002 H1 TIP3 3579 -9.212 -33.068 46.547 1.00 0.00 TIP3 H +ATOM 35003 H2 TIP3 3579 -8.868 -34.492 46.885 1.00 0.00 TIP3 H +ATOM 35004 OH2 TIP3 3580 -17.771 -33.625 52.545 1.00 0.00 TIP3 O +ATOM 35005 H1 TIP3 3580 -17.768 -33.075 53.339 1.00 0.00 TIP3 H +ATOM 35006 H2 TIP3 3580 -18.367 -34.346 52.773 1.00 0.00 TIP3 H +ATOM 35007 OH2 TIP3 3581 -14.545 -36.096 39.341 1.00 0.00 TIP3 O +ATOM 35008 H1 TIP3 3581 -14.989 -36.527 40.104 1.00 0.00 TIP3 H +ATOM 35009 H2 TIP3 3581 -15.282 -35.640 38.930 1.00 0.00 TIP3 H +ATOM 35010 OH2 TIP3 3582 -21.111 -36.114 46.430 1.00 0.00 TIP3 O +ATOM 35011 H1 TIP3 3582 -20.643 -36.474 47.203 1.00 0.00 TIP3 H +ATOM 35012 H2 TIP3 3582 -20.830 -36.764 45.761 1.00 0.00 TIP3 H +ATOM 35013 OH2 TIP3 3583 -19.942 -35.599 41.909 1.00 0.00 TIP3 O +ATOM 35014 H1 TIP3 3583 -19.407 -35.060 41.302 1.00 0.00 TIP3 H +ATOM 35015 H2 TIP3 3583 -20.635 -34.969 42.182 1.00 0.00 TIP3 H +ATOM 35016 OH2 TIP3 3584 -10.020 -32.059 51.693 1.00 0.00 TIP3 O +ATOM 35017 H1 TIP3 3584 -9.427 -32.723 51.274 1.00 0.00 TIP3 H +ATOM 35018 H2 TIP3 3584 -10.174 -32.479 52.561 1.00 0.00 TIP3 H +ATOM 35019 OH2 TIP3 3585 -12.946 -35.869 46.763 1.00 0.00 TIP3 O +ATOM 35020 H1 TIP3 3585 -13.869 -36.128 46.950 1.00 0.00 TIP3 H +ATOM 35021 H2 TIP3 3585 -12.487 -36.321 47.489 1.00 0.00 TIP3 H +ATOM 35022 OH2 TIP3 3586 -18.139 -34.496 45.565 1.00 0.00 TIP3 O +ATOM 35023 H1 TIP3 3586 -19.043 -34.357 45.201 1.00 0.00 TIP3 H +ATOM 35024 H2 TIP3 3586 -17.891 -35.357 45.180 1.00 0.00 TIP3 H +ATOM 35025 OH2 TIP3 3587 -14.554 -34.438 43.227 1.00 0.00 TIP3 O +ATOM 35026 H1 TIP3 3587 -13.579 -34.402 43.337 1.00 0.00 TIP3 H +ATOM 35027 H2 TIP3 3587 -14.764 -33.795 42.528 1.00 0.00 TIP3 H +ATOM 35028 OH2 TIP3 3588 -8.556 -36.821 49.908 1.00 0.00 TIP3 O +ATOM 35029 H1 TIP3 3588 -9.234 -36.778 50.618 1.00 0.00 TIP3 H +ATOM 35030 H2 TIP3 3588 -9.036 -37.165 49.143 1.00 0.00 TIP3 H +ATOM 35031 OH2 TIP3 3589 -15.806 -33.298 40.791 1.00 0.00 TIP3 O +ATOM 35032 H1 TIP3 3589 -16.343 -33.723 40.102 1.00 0.00 TIP3 H +ATOM 35033 H2 TIP3 3589 -15.004 -33.069 40.296 1.00 0.00 TIP3 H +ATOM 35034 OH2 TIP3 3590 -5.396 -21.167 56.256 1.00 0.00 TIP3 O +ATOM 35035 H1 TIP3 3590 -5.077 -20.875 55.372 1.00 0.00 TIP3 H +ATOM 35036 H2 TIP3 3590 -4.637 -20.899 56.781 1.00 0.00 TIP3 H +ATOM 35037 OH2 TIP3 3591 -17.728 -28.663 55.858 1.00 0.00 TIP3 O +ATOM 35038 H1 TIP3 3591 -17.001 -28.459 56.465 1.00 0.00 TIP3 H +ATOM 35039 H2 TIP3 3591 -18.497 -28.706 56.466 1.00 0.00 TIP3 H +ATOM 35040 OH2 TIP3 3592 -11.680 -33.293 48.545 1.00 0.00 TIP3 O +ATOM 35041 H1 TIP3 3592 -11.054 -33.870 48.093 1.00 0.00 TIP3 H +ATOM 35042 H2 TIP3 3592 -11.836 -33.806 49.355 1.00 0.00 TIP3 H +ATOM 35043 OH2 TIP3 3593 -16.706 -37.109 45.030 1.00 0.00 TIP3 O +ATOM 35044 H1 TIP3 3593 -17.100 -38.012 45.101 1.00 0.00 TIP3 H +ATOM 35045 H2 TIP3 3593 -15.919 -37.298 44.504 1.00 0.00 TIP3 H +ATOM 35046 OH2 TIP3 3594 -13.079 -35.056 51.044 1.00 0.00 TIP3 O +ATOM 35047 H1 TIP3 3594 -13.848 -34.447 51.050 1.00 0.00 TIP3 H +ATOM 35048 H2 TIP3 3594 -12.486 -34.632 51.693 1.00 0.00 TIP3 H +ATOM 35049 OH2 TIP3 3595 -12.435 -28.843 42.779 1.00 0.00 TIP3 O +ATOM 35050 H1 TIP3 3595 -13.250 -29.213 42.366 1.00 0.00 TIP3 H +ATOM 35051 H2 TIP3 3595 -12.768 -28.539 43.647 1.00 0.00 TIP3 H +ATOM 35052 OH2 TIP3 3596 -5.228 -29.503 51.536 1.00 0.00 TIP3 O +ATOM 35053 H1 TIP3 3596 -4.682 -29.050 50.861 1.00 0.00 TIP3 H +ATOM 35054 H2 TIP3 3596 -6.096 -29.544 51.095 1.00 0.00 TIP3 H +ATOM 35055 OH2 TIP3 3597 -8.591 -35.964 40.833 1.00 0.00 TIP3 O +ATOM 35056 H1 TIP3 3597 -9.569 -35.826 40.776 1.00 0.00 TIP3 H +ATOM 35057 H2 TIP3 3597 -8.295 -35.134 41.278 1.00 0.00 TIP3 H +ATOM 35058 OH2 TIP3 3598 -10.958 -28.453 53.972 1.00 0.00 TIP3 O +ATOM 35059 H1 TIP3 3598 -11.321 -28.937 54.728 1.00 0.00 TIP3 H +ATOM 35060 H2 TIP3 3598 -11.268 -27.554 54.113 1.00 0.00 TIP3 H +ATOM 35061 OH2 TIP3 3599 -7.920 -34.004 42.419 1.00 0.00 TIP3 O +ATOM 35062 H1 TIP3 3599 -7.104 -34.121 42.947 1.00 0.00 TIP3 H +ATOM 35063 H2 TIP3 3599 -7.775 -33.148 41.977 1.00 0.00 TIP3 H +ATOM 35064 OH2 TIP3 3600 -17.361 -29.352 48.501 1.00 0.00 TIP3 O +ATOM 35065 H1 TIP3 3600 -16.719 -29.447 47.780 1.00 0.00 TIP3 H +ATOM 35066 H2 TIP3 3600 -17.267 -30.180 49.000 1.00 0.00 TIP3 H +ATOM 35067 OH2 TIP3 3601 -10.386 -27.328 41.773 1.00 0.00 TIP3 O +ATOM 35068 H1 TIP3 3601 -10.719 -26.462 42.093 1.00 0.00 TIP3 H +ATOM 35069 H2 TIP3 3601 -11.134 -27.925 41.974 1.00 0.00 TIP3 H +ATOM 35070 OH2 TIP3 3602 -20.787 -30.901 54.242 1.00 0.00 TIP3 O +ATOM 35071 H1 TIP3 3602 -20.199 -31.471 54.758 1.00 0.00 TIP3 H +ATOM 35072 H2 TIP3 3602 -20.865 -31.410 53.408 1.00 0.00 TIP3 H +ATOM 35073 OH2 TIP3 3603 -13.316 -31.295 55.815 1.00 0.00 TIP3 O +ATOM 35074 H1 TIP3 3603 -13.661 -31.783 55.052 1.00 0.00 TIP3 H +ATOM 35075 H2 TIP3 3603 -12.461 -31.746 55.955 1.00 0.00 TIP3 H +ATOM 35076 OH2 TIP3 3604 -8.639 -26.053 53.929 1.00 0.00 TIP3 O +ATOM 35077 H1 TIP3 3604 -9.562 -25.886 53.680 1.00 0.00 TIP3 H +ATOM 35078 H2 TIP3 3604 -8.693 -25.746 54.858 1.00 0.00 TIP3 H +ATOM 35079 OH2 TIP3 3605 -3.019 -33.862 42.294 1.00 0.00 TIP3 O +ATOM 35080 H1 TIP3 3605 -3.544 -34.150 41.523 1.00 0.00 TIP3 H +ATOM 35081 H2 TIP3 3605 -2.934 -32.910 42.069 1.00 0.00 TIP3 H +ATOM 35082 OH2 TIP3 3606 -2.900 -27.875 55.084 1.00 0.00 TIP3 O +ATOM 35083 H1 TIP3 3606 -3.839 -27.788 54.768 1.00 0.00 TIP3 H +ATOM 35084 H2 TIP3 3606 -2.464 -28.072 54.224 1.00 0.00 TIP3 H +ATOM 35085 OH2 TIP3 3607 -4.650 -25.170 42.586 1.00 0.00 TIP3 O +ATOM 35086 H1 TIP3 3607 -5.221 -25.808 43.046 1.00 0.00 TIP3 H +ATOM 35087 H2 TIP3 3607 -4.608 -25.391 41.647 1.00 0.00 TIP3 H +ATOM 35088 OH2 TIP3 3608 -7.507 -30.229 49.772 1.00 0.00 TIP3 O +ATOM 35089 H1 TIP3 3608 -8.439 -30.457 49.655 1.00 0.00 TIP3 H +ATOM 35090 H2 TIP3 3608 -7.055 -30.980 49.338 1.00 0.00 TIP3 H +ATOM 35091 OH2 TIP3 3609 -14.967 -25.942 45.847 1.00 0.00 TIP3 O +ATOM 35092 H1 TIP3 3609 -14.490 -25.105 45.718 1.00 0.00 TIP3 H +ATOM 35093 H2 TIP3 3609 -15.857 -25.664 45.597 1.00 0.00 TIP3 H +ATOM 35094 OH2 TIP3 3610 -19.204 -31.072 40.476 1.00 0.00 TIP3 O +ATOM 35095 H1 TIP3 3610 -18.645 -30.397 40.899 1.00 0.00 TIP3 H +ATOM 35096 H2 TIP3 3610 -20.111 -30.783 40.703 1.00 0.00 TIP3 H +ATOM 35097 OH2 TIP3 3611 -13.570 -28.272 45.415 1.00 0.00 TIP3 O +ATOM 35098 H1 TIP3 3611 -13.891 -27.342 45.473 1.00 0.00 TIP3 H +ATOM 35099 H2 TIP3 3611 -14.309 -28.714 45.877 1.00 0.00 TIP3 H +ATOM 35100 OH2 TIP3 3612 -13.108 -24.094 51.859 1.00 0.00 TIP3 O +ATOM 35101 H1 TIP3 3612 -12.676 -23.280 51.549 1.00 0.00 TIP3 H +ATOM 35102 H2 TIP3 3612 -12.488 -24.395 52.533 1.00 0.00 TIP3 H +ATOM 35103 OH2 TIP3 3613 -14.895 -23.243 44.888 1.00 0.00 TIP3 O +ATOM 35104 H1 TIP3 3613 -15.850 -23.135 45.099 1.00 0.00 TIP3 H +ATOM 35105 H2 TIP3 3613 -14.531 -22.421 45.276 1.00 0.00 TIP3 H +ATOM 35106 OH2 TIP3 3614 -9.639 -28.113 51.435 1.00 0.00 TIP3 O +ATOM 35107 H1 TIP3 3614 -9.915 -28.270 52.364 1.00 0.00 TIP3 H +ATOM 35108 H2 TIP3 3614 -8.962 -28.799 51.292 1.00 0.00 TIP3 H +ATOM 35109 OH2 TIP3 3615 -7.232 -26.948 40.506 1.00 0.00 TIP3 O +ATOM 35110 H1 TIP3 3615 -6.937 -27.470 41.287 1.00 0.00 TIP3 H +ATOM 35111 H2 TIP3 3615 -8.178 -27.141 40.609 1.00 0.00 TIP3 H +ATOM 35112 OH2 TIP3 3616 -6.795 -23.478 53.910 1.00 0.00 TIP3 O +ATOM 35113 H1 TIP3 3616 -7.493 -23.953 53.426 1.00 0.00 TIP3 H +ATOM 35114 H2 TIP3 3616 -6.583 -22.773 53.260 1.00 0.00 TIP3 H +ATOM 35115 OH2 TIP3 3617 -3.345 -22.610 40.573 1.00 0.00 TIP3 O +ATOM 35116 H1 TIP3 3617 -2.414 -22.300 40.487 1.00 0.00 TIP3 H +ATOM 35117 H2 TIP3 3617 -3.723 -21.899 41.135 1.00 0.00 TIP3 H +ATOM 35118 OH2 TIP3 3618 -18.708 -36.301 53.271 1.00 0.00 TIP3 O +ATOM 35119 H1 TIP3 3618 -19.582 -35.868 53.295 1.00 0.00 TIP3 H +ATOM 35120 H2 TIP3 3618 -18.866 -37.083 53.818 1.00 0.00 TIP3 H +ATOM 35121 OH2 TIP3 3619 -6.427 -28.497 42.545 1.00 0.00 TIP3 O +ATOM 35122 H1 TIP3 3619 -6.764 -29.054 43.277 1.00 0.00 TIP3 H +ATOM 35123 H2 TIP3 3619 -5.565 -28.309 42.936 1.00 0.00 TIP3 H +ATOM 35124 OH2 TIP3 3620 -18.103 -24.399 51.772 1.00 0.00 TIP3 O +ATOM 35125 H1 TIP3 3620 -18.635 -25.205 51.627 1.00 0.00 TIP3 H +ATOM 35126 H2 TIP3 3620 -18.724 -24.076 52.447 1.00 0.00 TIP3 H +ATOM 35127 OH2 TIP3 3621 -13.084 -25.906 39.062 1.00 0.00 TIP3 O +ATOM 35128 H1 TIP3 3621 -13.053 -26.634 38.420 1.00 0.00 TIP3 H +ATOM 35129 H2 TIP3 3621 -13.613 -26.324 39.775 1.00 0.00 TIP3 H +ATOM 35130 OH2 TIP3 3622 -14.378 -26.377 41.502 1.00 0.00 TIP3 O +ATOM 35131 H1 TIP3 3622 -14.063 -26.886 42.256 1.00 0.00 TIP3 H +ATOM 35132 H2 TIP3 3622 -14.264 -25.452 41.822 1.00 0.00 TIP3 H +ATOM 35133 OH2 TIP3 3623 -17.795 -29.138 41.977 1.00 0.00 TIP3 O +ATOM 35134 H1 TIP3 3623 -18.536 -28.715 42.457 1.00 0.00 TIP3 H +ATOM 35135 H2 TIP3 3623 -17.289 -28.370 41.665 1.00 0.00 TIP3 H +ATOM 35136 OH2 TIP3 3624 -9.993 -36.415 52.335 1.00 0.00 TIP3 O +ATOM 35137 H1 TIP3 3624 -9.258 -36.389 52.962 1.00 0.00 TIP3 H +ATOM 35138 H2 TIP3 3624 -10.388 -37.303 52.515 1.00 0.00 TIP3 H +ATOM 35139 OH2 TIP3 3625 -9.411 -36.442 43.289 1.00 0.00 TIP3 O +ATOM 35140 H1 TIP3 3625 -8.942 -36.313 42.465 1.00 0.00 TIP3 H +ATOM 35141 H2 TIP3 3625 -8.741 -36.383 43.986 1.00 0.00 TIP3 H +ATOM 35142 OH2 TIP3 3626 -11.517 -24.721 42.184 1.00 0.00 TIP3 O +ATOM 35143 H1 TIP3 3626 -12.356 -24.220 42.273 1.00 0.00 TIP3 H +ATOM 35144 H2 TIP3 3626 -11.021 -24.137 41.595 1.00 0.00 TIP3 H +ATOM 35145 OH2 TIP3 3627 -12.100 -34.937 44.225 1.00 0.00 TIP3 O +ATOM 35146 H1 TIP3 3627 -11.169 -34.680 44.258 1.00 0.00 TIP3 H +ATOM 35147 H2 TIP3 3627 -12.265 -35.369 45.087 1.00 0.00 TIP3 H +ATOM 35148 OH2 TIP3 3628 -11.496 -34.147 53.361 1.00 0.00 TIP3 O +ATOM 35149 H1 TIP3 3628 -11.347 -33.587 54.161 1.00 0.00 TIP3 H +ATOM 35150 H2 TIP3 3628 -10.834 -34.845 53.453 1.00 0.00 TIP3 H +ATOM 35151 OH2 TIP3 3629 -11.556 -37.812 45.091 1.00 0.00 TIP3 O +ATOM 35152 H1 TIP3 3629 -11.471 -37.283 45.890 1.00 0.00 TIP3 H +ATOM 35153 H2 TIP3 3629 -10.640 -37.734 44.703 1.00 0.00 TIP3 H +ATOM 35154 OH2 TIP3 3630 -14.129 -23.706 42.205 1.00 0.00 TIP3 O +ATOM 35155 H1 TIP3 3630 -14.050 -22.884 41.664 1.00 0.00 TIP3 H +ATOM 35156 H2 TIP3 3630 -14.425 -23.327 43.069 1.00 0.00 TIP3 H +ATOM 35157 OH2 TIP3 3631 -15.533 -36.981 41.756 1.00 0.00 TIP3 O +ATOM 35158 H1 TIP3 3631 -15.596 -36.107 42.188 1.00 0.00 TIP3 H +ATOM 35159 H2 TIP3 3631 -14.604 -37.181 42.007 1.00 0.00 TIP3 H +ATOM 35160 OH2 TIP3 3632 -5.287 -36.190 54.219 1.00 0.00 TIP3 O +ATOM 35161 H1 TIP3 3632 -6.231 -35.920 54.104 1.00 0.00 TIP3 H +ATOM 35162 H2 TIP3 3632 -5.015 -36.272 53.285 1.00 0.00 TIP3 H +ATOM 35163 OH2 TIP3 3633 -6.713 -32.461 48.220 1.00 0.00 TIP3 O +ATOM 35164 H1 TIP3 3633 -7.499 -32.975 47.970 1.00 0.00 TIP3 H +ATOM 35165 H2 TIP3 3633 -6.165 -33.103 48.728 1.00 0.00 TIP3 H +ATOM 35166 OH2 TIP3 3634 -17.283 -26.521 40.779 1.00 0.00 TIP3 O +ATOM 35167 H1 TIP3 3634 -16.587 -25.956 41.150 1.00 0.00 TIP3 H +ATOM 35168 H2 TIP3 3634 -16.751 -27.032 40.143 1.00 0.00 TIP3 H +ATOM 35169 OH2 TIP3 3635 -18.934 -33.860 39.894 1.00 0.00 TIP3 O +ATOM 35170 H1 TIP3 3635 -18.890 -32.935 40.214 1.00 0.00 TIP3 H +ATOM 35171 H2 TIP3 3635 -19.856 -33.988 39.669 1.00 0.00 TIP3 H +ATOM 35172 OH2 TIP3 3636 -5.600 -23.144 49.914 1.00 0.00 TIP3 O +ATOM 35173 H1 TIP3 3636 -5.668 -22.493 49.188 1.00 0.00 TIP3 H +ATOM 35174 H2 TIP3 3636 -4.628 -23.151 50.049 1.00 0.00 TIP3 H +ATOM 35175 OH2 TIP3 3637 -17.863 -39.143 48.740 1.00 0.00 TIP3 O +ATOM 35176 H1 TIP3 3637 -18.209 -38.938 47.835 1.00 0.00 TIP3 H +ATOM 35177 H2 TIP3 3637 -18.656 -39.664 48.914 1.00 0.00 TIP3 H +ATOM 35178 OH2 TIP3 3638 -19.167 -25.146 44.883 1.00 0.00 TIP3 O +ATOM 35179 H1 TIP3 3638 -20.031 -24.723 44.808 1.00 0.00 TIP3 H +ATOM 35180 H2 TIP3 3638 -18.718 -24.721 44.140 1.00 0.00 TIP3 H +ATOM 35181 OH2 TIP3 3639 -20.014 -22.487 56.134 1.00 0.00 TIP3 O +ATOM 35182 H1 TIP3 3639 -19.372 -22.678 56.841 1.00 0.00 TIP3 H +ATOM 35183 H2 TIP3 3639 -20.335 -23.391 55.915 1.00 0.00 TIP3 H +ATOM 35184 OH2 TIP3 3640 -15.251 -23.570 57.730 1.00 0.00 TIP3 O +ATOM 35185 H1 TIP3 3640 -14.494 -24.077 58.059 1.00 0.00 TIP3 H +ATOM 35186 H2 TIP3 3640 -15.312 -23.870 56.798 1.00 0.00 TIP3 H +ATOM 35187 OH2 TIP3 3641 -11.098 -24.067 39.194 1.00 0.00 TIP3 O +ATOM 35188 H1 TIP3 3641 -11.814 -24.726 39.347 1.00 0.00 TIP3 H +ATOM 35189 H2 TIP3 3641 -10.410 -24.658 38.857 1.00 0.00 TIP3 H +ATOM 35190 OH2 TIP3 3642 -8.823 -25.170 56.527 1.00 0.00 TIP3 O +ATOM 35191 H1 TIP3 3642 -9.114 -26.075 56.770 1.00 0.00 TIP3 H +ATOM 35192 H2 TIP3 3642 -8.015 -25.065 57.065 1.00 0.00 TIP3 H +ATOM 35193 OH2 TIP3 3643 -6.556 -24.333 39.304 1.00 0.00 TIP3 O +ATOM 35194 H1 TIP3 3643 -6.288 -25.095 39.846 1.00 0.00 TIP3 H +ATOM 35195 H2 TIP3 3643 -5.773 -24.131 38.771 1.00 0.00 TIP3 H +ATOM 35196 OH2 TIP3 3644 -20.112 -28.683 57.129 1.00 0.00 TIP3 O +ATOM 35197 H1 TIP3 3644 -19.926 -29.619 56.906 1.00 0.00 TIP3 H +ATOM 35198 H2 TIP3 3644 -20.793 -28.444 56.469 1.00 0.00 TIP3 H +ATOM 35199 OH2 TIP3 3645 -15.698 -28.368 39.076 1.00 0.00 TIP3 O +ATOM 35200 H1 TIP3 3645 -15.579 -29.093 39.709 1.00 0.00 TIP3 H +ATOM 35201 H2 TIP3 3645 -14.896 -28.493 38.533 1.00 0.00 TIP3 H +ATOM 35202 OH2 TIP3 3646 -13.367 -28.691 56.515 1.00 0.00 TIP3 O +ATOM 35203 H1 TIP3 3646 -13.679 -28.395 55.640 1.00 0.00 TIP3 H +ATOM 35204 H2 TIP3 3646 -13.308 -29.679 56.430 1.00 0.00 TIP3 H +ATOM 35205 OH2 TIP3 3647 -10.250 -27.248 38.928 1.00 0.00 TIP3 O +ATOM 35206 H1 TIP3 3647 -10.519 -27.205 39.858 1.00 0.00 TIP3 H +ATOM 35207 H2 TIP3 3647 -10.415 -28.205 38.755 1.00 0.00 TIP3 H +ATOM 35208 OH2 TIP3 3648 -7.659 -28.860 53.896 1.00 0.00 TIP3 O +ATOM 35209 H1 TIP3 3648 -6.845 -28.312 53.898 1.00 0.00 TIP3 H +ATOM 35210 H2 TIP3 3648 -8.335 -28.177 53.948 1.00 0.00 TIP3 H +ATOM 35211 OH2 TIP3 3649 -19.173 -31.531 56.474 1.00 0.00 TIP3 O +ATOM 35212 H1 TIP3 3649 -18.646 -32.339 56.464 1.00 0.00 TIP3 H +ATOM 35213 H2 TIP3 3649 -19.310 -31.441 57.440 1.00 0.00 TIP3 H +ATOM 35214 OH2 TIP3 3650 -14.471 -30.347 41.616 1.00 0.00 TIP3 O +ATOM 35215 H1 TIP3 3650 -15.036 -30.904 42.175 1.00 0.00 TIP3 H +ATOM 35216 H2 TIP3 3650 -14.175 -30.994 40.935 1.00 0.00 TIP3 H +ATOM 35217 OH2 TIP3 3651 -15.185 -32.555 53.858 1.00 0.00 TIP3 O +ATOM 35218 H1 TIP3 3651 -15.830 -31.868 54.094 1.00 0.00 TIP3 H +ATOM 35219 H2 TIP3 3651 -14.849 -32.190 53.020 1.00 0.00 TIP3 H +ATOM 35220 OH2 TIP3 3652 -13.410 -32.119 39.752 1.00 0.00 TIP3 O +ATOM 35221 H1 TIP3 3652 -13.549 -32.187 38.785 1.00 0.00 TIP3 H +ATOM 35222 H2 TIP3 3652 -12.435 -32.104 39.840 1.00 0.00 TIP3 H +ATOM 35223 OH2 TIP3 3653 -10.112 -29.973 57.206 1.00 0.00 TIP3 O +ATOM 35224 H1 TIP3 3653 -9.162 -30.030 57.044 1.00 0.00 TIP3 H +ATOM 35225 H2 TIP3 3653 -10.289 -30.733 57.794 1.00 0.00 TIP3 H +ATOM 35226 OH2 TIP3 3654 -4.125 -29.813 39.188 1.00 0.00 TIP3 O +ATOM 35227 H1 TIP3 3654 -4.262 -30.179 38.297 1.00 0.00 TIP3 H +ATOM 35228 H2 TIP3 3654 -4.015 -28.850 39.002 1.00 0.00 TIP3 H +ATOM 35229 OH2 TIP3 3655 -14.891 -35.176 54.863 1.00 0.00 TIP3 O +ATOM 35230 H1 TIP3 3655 -14.620 -35.845 54.218 1.00 0.00 TIP3 H +ATOM 35231 H2 TIP3 3655 -14.835 -34.335 54.355 1.00 0.00 TIP3 H +ATOM 35232 OH2 TIP3 3656 -14.436 -36.859 52.416 1.00 0.00 TIP3 O +ATOM 35233 H1 TIP3 3656 -13.887 -36.283 51.812 1.00 0.00 TIP3 H +ATOM 35234 H2 TIP3 3656 -15.340 -36.714 52.063 1.00 0.00 TIP3 H +ATOM 35235 OH2 TIP3 3657 -12.865 -31.259 52.726 1.00 0.00 TIP3 O +ATOM 35236 H1 TIP3 3657 -12.135 -31.470 52.133 1.00 0.00 TIP3 H +ATOM 35237 H2 TIP3 3657 -13.239 -30.451 52.342 1.00 0.00 TIP3 H +ATOM 35238 OH2 TIP3 3658 -8.408 -33.564 57.708 1.00 0.00 TIP3 O +ATOM 35239 H1 TIP3 3658 -8.202 -34.489 57.511 1.00 0.00 TIP3 H +ATOM 35240 H2 TIP3 3658 -7.548 -33.134 57.636 1.00 0.00 TIP3 H +ATOM 35241 OH2 TIP3 3659 -7.151 -30.637 55.962 1.00 0.00 TIP3 O +ATOM 35242 H1 TIP3 3659 -7.401 -30.061 55.213 1.00 0.00 TIP3 H +ATOM 35243 H2 TIP3 3659 -6.238 -30.826 55.650 1.00 0.00 TIP3 H +ATOM 35244 OH2 TIP3 3660 -16.472 -33.849 56.699 1.00 0.00 TIP3 O +ATOM 35245 H1 TIP3 3660 -17.144 -34.544 56.682 1.00 0.00 TIP3 H +ATOM 35246 H2 TIP3 3660 -15.738 -34.288 56.220 1.00 0.00 TIP3 H +ATOM 35247 OH2 TIP3 3661 -13.522 -39.250 52.992 1.00 0.00 TIP3 O +ATOM 35248 H1 TIP3 3661 -13.738 -38.297 52.826 1.00 0.00 TIP3 H +ATOM 35249 H2 TIP3 3661 -14.212 -39.726 52.555 1.00 0.00 TIP3 H +ATOM 35250 OH2 TIP3 3662 -12.500 -35.776 56.013 1.00 0.00 TIP3 O +ATOM 35251 H1 TIP3 3662 -12.409 -35.387 56.922 1.00 0.00 TIP3 H +ATOM 35252 H2 TIP3 3662 -13.319 -35.314 55.781 1.00 0.00 TIP3 H +ATOM 35253 OH2 TIP3 3663 -9.622 -35.952 55.632 1.00 0.00 TIP3 O +ATOM 35254 H1 TIP3 3663 -10.597 -35.850 55.713 1.00 0.00 TIP3 H +ATOM 35255 H2 TIP3 3663 -9.421 -36.491 56.415 1.00 0.00 TIP3 H +ATOM 35256 OH2 TIP3 3664 -7.952 -37.058 57.553 1.00 0.00 TIP3 O +ATOM 35257 H1 TIP3 3664 -8.037 -38.036 57.465 1.00 0.00 TIP3 H +ATOM 35258 H2 TIP3 3664 -8.342 -36.890 58.428 1.00 0.00 TIP3 H +ATOM 35259 OH2 TIP3 3665 -18.350 -36.068 56.623 1.00 0.00 TIP3 O +ATOM 35260 H1 TIP3 3665 -17.997 -36.774 56.066 1.00 0.00 TIP3 H +ATOM 35261 H2 TIP3 3665 -18.326 -36.457 57.527 1.00 0.00 TIP3 H +ATOM 35262 OH2 TIP3 3666 -13.550 40.153 55.526 1.00 0.00 TIP3 O +ATOM 35263 H1 TIP3 3666 -12.743 39.635 55.621 1.00 0.00 TIP3 H +ATOM 35264 H2 TIP3 3666 -13.483 40.449 54.595 1.00 0.00 TIP3 H +ATOM 35265 OH2 TIP3 3667 -12.924 -38.356 57.633 1.00 0.00 TIP3 O +ATOM 35266 H1 TIP3 3667 -13.189 -38.876 56.870 1.00 0.00 TIP3 H +ATOM 35267 H2 TIP3 3667 -13.560 -37.606 57.621 1.00 0.00 TIP3 H +ATOM 35268 OH2 TIP3 3668 -13.583 -21.382 40.935 1.00 0.00 TIP3 O +ATOM 35269 H1 TIP3 3668 -12.608 -21.368 40.958 1.00 0.00 TIP3 H +ATOM 35270 H2 TIP3 3668 -13.712 -20.844 40.146 1.00 0.00 TIP3 H +ATOM 35271 OH2 TIP3 3669 -20.048 -26.840 40.291 1.00 0.00 TIP3 O +ATOM 35272 H1 TIP3 3669 -19.087 -26.798 40.509 1.00 0.00 TIP3 H +ATOM 35273 H2 TIP3 3669 -20.020 -27.522 39.579 1.00 0.00 TIP3 H +ATOM 35274 OH2 TIP3 3670 -21.243 -21.510 45.284 1.00 0.00 TIP3 O +ATOM 35275 H1 TIP3 3670 -21.978 -22.013 44.870 1.00 0.00 TIP3 H +ATOM 35276 H2 TIP3 3670 -20.964 -22.133 45.981 1.00 0.00 TIP3 H +ATOM 35277 OH2 TIP3 3671 -20.424 -23.328 47.186 1.00 0.00 TIP3 O +ATOM 35278 H1 TIP3 3671 -20.766 -24.209 47.431 1.00 0.00 TIP3 H +ATOM 35279 H2 TIP3 3671 -20.139 -23.016 48.064 1.00 0.00 TIP3 H +ATOM 35280 OH2 TIP3 3672 -2.891 -22.501 50.066 1.00 0.00 TIP3 O +ATOM 35281 H1 TIP3 3672 -2.870 -22.428 51.042 1.00 0.00 TIP3 H +ATOM 35282 H2 TIP3 3672 -2.166 -21.916 49.834 1.00 0.00 TIP3 H +ATOM 35283 OH2 TIP3 3673 -3.369 -22.992 52.907 1.00 0.00 TIP3 O +ATOM 35284 H1 TIP3 3673 -3.785 -23.833 52.641 1.00 0.00 TIP3 H +ATOM 35285 H2 TIP3 3673 -2.891 -23.250 53.723 1.00 0.00 TIP3 H +ATOM 35286 OH2 TIP3 3674 -4.847 -27.266 57.812 1.00 0.00 TIP3 O +ATOM 35287 H1 TIP3 3674 -5.774 -27.243 58.088 1.00 0.00 TIP3 H +ATOM 35288 H2 TIP3 3674 -4.495 -26.406 58.100 1.00 0.00 TIP3 H +ATOM 35289 OH2 TIP3 3675 -3.487 -28.873 43.113 1.00 0.00 TIP3 O +ATOM 35290 H1 TIP3 3675 -2.613 -28.568 43.402 1.00 0.00 TIP3 H +ATOM 35291 H2 TIP3 3675 -3.627 -29.567 43.797 1.00 0.00 TIP3 H +ATOM 35292 OH2 TIP3 3676 -3.246 -30.771 45.009 1.00 0.00 TIP3 O +ATOM 35293 H1 TIP3 3676 -3.971 -31.281 45.429 1.00 0.00 TIP3 H +ATOM 35294 H2 TIP3 3676 -2.628 -30.655 45.773 1.00 0.00 TIP3 H +ATOM 35295 OH2 TIP3 3677 -3.413 -28.146 50.012 1.00 0.00 TIP3 O +ATOM 35296 H1 TIP3 3677 -2.585 -28.485 49.606 1.00 0.00 TIP3 H +ATOM 35297 H2 TIP3 3677 -3.256 -27.194 49.836 1.00 0.00 TIP3 H +ATOM 35298 OH2 TIP3 3678 -4.885 -25.254 52.267 1.00 0.00 TIP3 O +ATOM 35299 H1 TIP3 3678 -5.548 -24.857 52.853 1.00 0.00 TIP3 H +ATOM 35300 H2 TIP3 3678 -5.441 -25.614 51.540 1.00 0.00 TIP3 H +ATOM 35301 OH2 TIP3 3679 -2.868 -30.958 41.424 1.00 0.00 TIP3 O +ATOM 35302 H1 TIP3 3679 -3.479 -30.684 40.709 1.00 0.00 TIP3 H +ATOM 35303 H2 TIP3 3679 -3.065 -30.283 42.099 1.00 0.00 TIP3 H +ATOM 35304 OH2 TIP3 3680 -4.553 -33.827 39.889 1.00 0.00 TIP3 O +ATOM 35305 H1 TIP3 3680 -4.431 -33.134 39.227 1.00 0.00 TIP3 H +ATOM 35306 H2 TIP3 3680 -4.687 -34.618 39.349 1.00 0.00 TIP3 H +ATOM 35307 OH2 TIP3 3681 -5.375 -32.362 45.635 1.00 0.00 TIP3 O +ATOM 35308 H1 TIP3 3681 -5.534 -33.313 45.567 1.00 0.00 TIP3 H +ATOM 35309 H2 TIP3 3681 -5.672 -32.160 46.545 1.00 0.00 TIP3 H +ATOM 35310 OH2 TIP3 3682 -20.622 -30.021 49.001 1.00 0.00 TIP3 O +ATOM 35311 H1 TIP3 3682 -20.193 -30.337 48.190 1.00 0.00 TIP3 H +ATOM 35312 H2 TIP3 3682 -19.953 -30.233 49.699 1.00 0.00 TIP3 H +ATOM 35313 OH2 TIP3 3683 -4.357 -30.039 55.672 1.00 0.00 TIP3 O +ATOM 35314 H1 TIP3 3683 -4.117 -30.939 55.337 1.00 0.00 TIP3 H +ATOM 35315 H2 TIP3 3683 -3.678 -29.482 55.283 1.00 0.00 TIP3 H +ATOM 35316 OH2 TIP3 3684 -2.958 -32.558 56.099 1.00 0.00 TIP3 O +ATOM 35317 H1 TIP3 3684 -3.815 -32.806 55.708 1.00 0.00 TIP3 H +ATOM 35318 H2 TIP3 3684 -2.398 -33.341 55.938 1.00 0.00 TIP3 H +ATOM 35319 OH2 TIP3 3685 -5.207 -36.443 38.990 1.00 0.00 TIP3 O +ATOM 35320 H1 TIP3 3685 -4.657 -36.697 39.756 1.00 0.00 TIP3 H +ATOM 35321 H2 TIP3 3685 -6.130 -36.567 39.234 1.00 0.00 TIP3 H +ATOM 35322 OH2 TIP3 3686 -5.749 -34.753 43.984 1.00 0.00 TIP3 O +ATOM 35323 H1 TIP3 3686 -5.429 -35.651 44.223 1.00 0.00 TIP3 H +ATOM 35324 H2 TIP3 3686 -4.915 -34.336 43.728 1.00 0.00 TIP3 H +ATOM 35325 OH2 TIP3 3687 -5.026 -34.267 49.277 1.00 0.00 TIP3 O +ATOM 35326 H1 TIP3 3687 -4.086 -34.016 49.443 1.00 0.00 TIP3 H +ATOM 35327 H2 TIP3 3687 -5.284 -34.171 50.230 1.00 0.00 TIP3 H +ATOM 35328 OH2 TIP3 3688 -5.035 -33.664 51.733 1.00 0.00 TIP3 O +ATOM 35329 H1 TIP3 3688 -5.684 -33.455 52.443 1.00 0.00 TIP3 H +ATOM 35330 H2 TIP3 3688 -4.512 -32.840 51.904 1.00 0.00 TIP3 H +ATOM 35331 OH2 TIP3 3689 -20.673 -35.002 55.851 1.00 0.00 TIP3 O +ATOM 35332 H1 TIP3 3689 -19.756 -35.292 56.054 1.00 0.00 TIP3 H +ATOM 35333 H2 TIP3 3689 -21.172 -35.798 56.113 1.00 0.00 TIP3 H +ATOM 35334 OH2 TIP3 3690 -2.479 -39.441 57.683 1.00 0.00 TIP3 O +ATOM 35335 H1 TIP3 3690 -2.499 -40.167 57.043 1.00 0.00 TIP3 H +ATOM 35336 H2 TIP3 3690 -2.629 -38.669 57.097 1.00 0.00 TIP3 H +ATOM 35337 OH2 TIP3 3691 -5.064 -37.483 44.094 1.00 0.00 TIP3 O +ATOM 35338 H1 TIP3 3691 -4.792 -37.868 44.959 1.00 0.00 TIP3 H +ATOM 35339 H2 TIP3 3691 -5.622 -38.174 43.703 1.00 0.00 TIP3 H +ATOM 35340 OH2 TIP3 3692 -19.574 -36.494 48.993 1.00 0.00 TIP3 O +ATOM 35341 H1 TIP3 3692 -19.244 -37.406 48.921 1.00 0.00 TIP3 H +ATOM 35342 H2 TIP3 3692 -18.785 -35.961 49.109 1.00 0.00 TIP3 H +ATOM 35343 OH2 TIP3 3693 -21.245 -33.667 49.696 1.00 0.00 TIP3 O +ATOM 35344 H1 TIP3 3693 -20.662 -33.940 48.960 1.00 0.00 TIP3 H +ATOM 35345 H2 TIP3 3693 -20.772 -32.874 49.992 1.00 0.00 TIP3 H +ATOM 35346 OH2 TIP3 3694 -3.244 -37.467 55.990 1.00 0.00 TIP3 O +ATOM 35347 H1 TIP3 3694 -4.117 -37.022 55.938 1.00 0.00 TIP3 H +ATOM 35348 H2 TIP3 3694 -3.280 -37.901 55.121 1.00 0.00 TIP3 H +ATOM 35349 OH2 TIP3 3695 -3.196 -37.367 40.743 1.00 0.00 TIP3 O +ATOM 35350 H1 TIP3 3695 -2.834 -38.121 40.220 1.00 0.00 TIP3 H +ATOM 35351 H2 TIP3 3695 -2.461 -36.729 40.751 1.00 0.00 TIP3 H +ATOM 35352 OH2 TIP3 3696 -20.911 -37.330 43.886 1.00 0.00 TIP3 O +ATOM 35353 H1 TIP3 3696 -21.846 -37.236 43.643 1.00 0.00 TIP3 H +ATOM 35354 H2 TIP3 3696 -20.453 -36.953 43.106 1.00 0.00 TIP3 H +ATOM 35355 OH2 TIP3 3697 -6.182 -22.085 45.768 1.00 0.00 TIP3 O +ATOM 35356 H1 TIP3 3697 -5.718 -22.787 45.258 1.00 0.00 TIP3 H +ATOM 35357 H2 TIP3 3697 -5.548 -21.956 46.480 1.00 0.00 TIP3 H +ATOM 35358 OH2 TIP3 3698 -20.715 -38.419 51.946 1.00 0.00 TIP3 O +ATOM 35359 H1 TIP3 3698 -21.275 -38.694 52.669 1.00 0.00 TIP3 H +ATOM 35360 H2 TIP3 3698 -21.347 -37.931 51.369 1.00 0.00 TIP3 H +ATOM 35361 OH2 TIP3 3699 -18.684 -25.558 56.240 1.00 0.00 TIP3 O +ATOM 35362 H1 TIP3 3699 -19.523 -25.360 55.780 1.00 0.00 TIP3 H +ATOM 35363 H2 TIP3 3699 -18.981 -25.663 57.146 1.00 0.00 TIP3 H +ATOM 35364 OH2 TIP3 3700 -15.643 -24.547 52.664 1.00 0.00 TIP3 O +ATOM 35365 H1 TIP3 3700 -16.176 -23.831 52.261 1.00 0.00 TIP3 H +ATOM 35366 H2 TIP3 3700 -14.806 -24.441 52.184 1.00 0.00 TIP3 H +ATOM 35367 OH2 TIP3 3701 -11.492 -23.118 55.411 1.00 0.00 TIP3 O +ATOM 35368 H1 TIP3 3701 -11.381 -23.485 56.313 1.00 0.00 TIP3 H +ATOM 35369 H2 TIP3 3701 -10.581 -22.825 55.189 1.00 0.00 TIP3 H +ATOM 35370 OH2 TIP3 3702 -9.201 -21.861 54.738 1.00 0.00 TIP3 O +ATOM 35371 H1 TIP3 3702 -8.460 -22.435 54.502 1.00 0.00 TIP3 H +ATOM 35372 H2 TIP3 3702 -8.839 -21.401 55.526 1.00 0.00 TIP3 H +ATOM 35373 OH2 TIP3 3703 -4.399 -38.865 53.879 1.00 0.00 TIP3 O +ATOM 35374 H1 TIP3 3703 -5.271 -38.631 53.510 1.00 0.00 TIP3 H +ATOM 35375 H2 TIP3 3703 -4.401 -39.830 53.774 1.00 0.00 TIP3 H +ATOM 35376 OH2 TIP3 3704 -18.367 -21.270 52.504 1.00 0.00 TIP3 O +ATOM 35377 H1 TIP3 3704 -19.138 -20.831 52.117 1.00 0.00 TIP3 H +ATOM 35378 H2 TIP3 3704 -18.664 -21.526 53.389 1.00 0.00 TIP3 H +ATOM 35379 OH2 TIP3 3705 -15.905 -21.722 51.594 1.00 0.00 TIP3 O +ATOM 35380 H1 TIP3 3705 -16.822 -21.582 51.926 1.00 0.00 TIP3 H +ATOM 35381 H2 TIP3 3705 -15.886 -21.143 50.812 1.00 0.00 TIP3 H +ATOM 35382 OH2 TIP3 3706 -11.197 -21.951 50.814 1.00 0.00 TIP3 O +ATOM 35383 H1 TIP3 3706 -11.609 -21.317 50.189 1.00 0.00 TIP3 H +ATOM 35384 H2 TIP3 3706 -11.073 -21.271 51.510 1.00 0.00 TIP3 H +ATOM 35385 OH2 TIP3 3707 -8.951 -23.075 51.764 1.00 0.00 TIP3 O +ATOM 35386 H1 TIP3 3707 -9.786 -22.717 51.403 1.00 0.00 TIP3 H +ATOM 35387 H2 TIP3 3707 -8.421 -22.259 51.740 1.00 0.00 TIP3 H +ATOM 35388 OH2 TIP3 3708 -6.444 -21.469 51.956 1.00 0.00 TIP3 O +ATOM 35389 H1 TIP3 3708 -6.330 -20.513 51.754 1.00 0.00 TIP3 H +ATOM 35390 H2 TIP3 3708 -6.099 -21.861 51.129 1.00 0.00 TIP3 H +ATOM 35391 OH2 TIP3 3709 -18.910 -22.681 49.442 1.00 0.00 TIP3 O +ATOM 35392 H1 TIP3 3709 -18.935 -23.149 50.298 1.00 0.00 TIP3 H +ATOM 35393 H2 TIP3 3709 -18.099 -23.075 49.053 1.00 0.00 TIP3 H +ATOM 35394 OH2 TIP3 3710 -16.866 -23.982 48.020 1.00 0.00 TIP3 O +ATOM 35395 H1 TIP3 3710 -17.020 -24.877 48.389 1.00 0.00 TIP3 H +ATOM 35396 H2 TIP3 3710 -16.007 -23.783 48.486 1.00 0.00 TIP3 H +ATOM 35397 OH2 TIP3 3711 -14.532 -23.851 49.147 1.00 0.00 TIP3 O +ATOM 35398 H1 TIP3 3711 -14.008 -24.598 48.832 1.00 0.00 TIP3 H +ATOM 35399 H2 TIP3 3711 -14.150 -23.616 49.997 1.00 0.00 TIP3 H +ATOM 35400 OH2 TIP3 3712 -10.814 -37.750 48.079 1.00 0.00 TIP3 O +ATOM 35401 H1 TIP3 3712 -11.433 -38.422 48.419 1.00 0.00 TIP3 H +ATOM 35402 H2 TIP3 3712 -10.172 -38.320 47.634 1.00 0.00 TIP3 H +ATOM 35403 OH2 TIP3 3713 -5.594 -39.121 48.496 1.00 0.00 TIP3 O +ATOM 35404 H1 TIP3 3713 -5.025 -39.031 47.694 1.00 0.00 TIP3 H +ATOM 35405 H2 TIP3 3713 -6.465 -39.347 48.107 1.00 0.00 TIP3 H +ATOM 35406 OH2 TIP3 3714 -3.953 -38.511 46.451 1.00 0.00 TIP3 O +ATOM 35407 H1 TIP3 3714 -3.307 -39.128 46.075 1.00 0.00 TIP3 H +ATOM 35408 H2 TIP3 3714 -3.424 -37.686 46.564 1.00 0.00 TIP3 H +ATOM 35409 OH2 TIP3 3715 -18.100 -39.337 45.573 1.00 0.00 TIP3 O +ATOM 35410 H1 TIP3 3715 -19.076 -39.284 45.518 1.00 0.00 TIP3 H +ATOM 35411 H2 TIP3 3715 -17.961 -40.204 45.964 1.00 0.00 TIP3 H +ATOM 35412 OH2 TIP3 3716 -19.281 -38.502 41.928 1.00 0.00 TIP3 O +ATOM 35413 H1 TIP3 3716 -19.242 -38.555 40.963 1.00 0.00 TIP3 H +ATOM 35414 H2 TIP3 3716 -20.202 -38.657 42.165 1.00 0.00 TIP3 H +ATOM 35415 OH2 TIP3 3717 -14.009 -39.013 45.731 1.00 0.00 TIP3 O +ATOM 35416 H1 TIP3 3717 -13.072 -38.804 45.534 1.00 0.00 TIP3 H +ATOM 35417 H2 TIP3 3717 -13.896 -39.491 46.543 1.00 0.00 TIP3 H +ATOM 35418 OH2 TIP3 3718 -8.249 -39.185 47.449 1.00 0.00 TIP3 O +ATOM 35419 H1 TIP3 3718 -8.407 -38.993 46.505 1.00 0.00 TIP3 H +ATOM 35420 H2 TIP3 3718 -8.547 -40.107 47.506 1.00 0.00 TIP3 H +ATOM 35421 OH2 TIP3 3719 -6.830 -39.164 42.671 1.00 0.00 TIP3 O +ATOM 35422 H1 TIP3 3719 -7.594 -38.637 43.015 1.00 0.00 TIP3 H +ATOM 35423 H2 TIP3 3719 -7.052 -39.951 43.216 1.00 0.00 TIP3 H +ATOM 35424 OH2 TIP3 3720 -19.753 -23.517 42.742 1.00 0.00 TIP3 O +ATOM 35425 H1 TIP3 3720 -20.390 -23.542 42.007 1.00 0.00 TIP3 H +ATOM 35426 H2 TIP3 3720 -19.746 -22.558 42.885 1.00 0.00 TIP3 H +ATOM 35427 OH2 TIP3 3721 -17.816 -37.437 39.982 1.00 0.00 TIP3 O +ATOM 35428 H1 TIP3 3721 -17.218 -38.087 39.583 1.00 0.00 TIP3 H +ATOM 35429 H2 TIP3 3721 -17.322 -37.228 40.802 1.00 0.00 TIP3 H +ATOM 35430 OH2 TIP3 3722 -12.935 -37.290 42.684 1.00 0.00 TIP3 O +ATOM 35431 H1 TIP3 3722 -12.500 -37.834 43.371 1.00 0.00 TIP3 H +ATOM 35432 H2 TIP3 3722 -12.692 -36.416 43.046 1.00 0.00 TIP3 H +ATOM 35433 OH2 TIP3 3723 -10.859 -22.143 41.032 1.00 0.00 TIP3 O +ATOM 35434 H1 TIP3 3723 -9.914 -22.010 40.848 1.00 0.00 TIP3 H +ATOM 35435 H2 TIP3 3723 -11.073 -22.725 40.273 1.00 0.00 TIP3 H +ATOM 35436 OH2 TIP3 3724 -4.073 -22.730 43.732 1.00 0.00 TIP3 O +ATOM 35437 H1 TIP3 3724 -4.423 -23.492 43.228 1.00 0.00 TIP3 H +ATOM 35438 H2 TIP3 3724 -4.252 -21.969 43.144 1.00 0.00 TIP3 H +ATOM 35439 OH2 TIP3 3725 -18.557 -38.662 55.377 1.00 0.00 TIP3 O +ATOM 35440 H1 TIP3 3725 -18.932 -39.443 55.835 1.00 0.00 TIP3 H +ATOM 35441 H2 TIP3 3725 -17.678 -38.705 55.800 1.00 0.00 TIP3 H +ATOM 35442 OH2 TIP3 3726 -16.428 -39.149 57.095 1.00 0.00 TIP3 O +ATOM 35443 H1 TIP3 3726 -15.578 -39.470 56.762 1.00 0.00 TIP3 H +ATOM 35444 H2 TIP3 3726 -16.947 -39.962 57.294 1.00 0.00 TIP3 H +ATOM 35445 OH2 TIP3 3727 -17.971 -22.540 39.659 1.00 0.00 TIP3 O +ATOM 35446 H1 TIP3 3727 -18.237 -22.247 40.546 1.00 0.00 TIP3 H +ATOM 35447 H2 TIP3 3727 -17.173 -23.069 39.852 1.00 0.00 TIP3 H +ATOM 35448 OH2 TIP3 3728 -8.016 40.601 57.402 1.00 0.00 TIP3 O +ATOM 35449 H1 TIP3 3728 -8.171 39.764 57.857 1.00 0.00 TIP3 H +ATOM 35450 H2 TIP3 3728 -7.272 40.324 56.831 1.00 0.00 TIP3 H +ATOM 35451 OH2 TIP3 3729 -4.970 -23.955 55.865 1.00 0.00 TIP3 O +ATOM 35452 H1 TIP3 3729 -5.720 -24.029 55.242 1.00 0.00 TIP3 H +ATOM 35453 H2 TIP3 3729 -5.006 -22.992 56.035 1.00 0.00 TIP3 H +ATOM 35454 OH2 TIP3 3730 9.511 -29.978 45.670 1.00 0.00 TIP3 O +ATOM 35455 H1 TIP3 3730 9.428 -29.000 45.610 1.00 0.00 TIP3 H +ATOM 35456 H2 TIP3 3730 8.729 -30.297 45.156 1.00 0.00 TIP3 H +ATOM 35457 OH2 TIP3 3731 8.300 -30.850 49.347 1.00 0.00 TIP3 O +ATOM 35458 H1 TIP3 3731 8.263 -31.462 50.109 1.00 0.00 TIP3 H +ATOM 35459 H2 TIP3 3731 7.780 -31.361 48.684 1.00 0.00 TIP3 H +ATOM 35460 OH2 TIP3 3732 0.786 -31.220 50.767 1.00 0.00 TIP3 O +ATOM 35461 H1 TIP3 3732 0.803 -31.800 51.550 1.00 0.00 TIP3 H +ATOM 35462 H2 TIP3 3732 1.407 -30.542 51.093 1.00 0.00 TIP3 H +ATOM 35463 OH2 TIP3 3733 12.064 -27.856 47.658 1.00 0.00 TIP3 O +ATOM 35464 H1 TIP3 3733 11.667 -28.544 48.181 1.00 0.00 TIP3 H +ATOM 35465 H2 TIP3 3733 12.073 -27.129 48.315 1.00 0.00 TIP3 H +ATOM 35466 OH2 TIP3 3734 1.995 -26.481 49.579 1.00 0.00 TIP3 O +ATOM 35467 H1 TIP3 3734 1.371 -27.155 49.203 1.00 0.00 TIP3 H +ATOM 35468 H2 TIP3 3734 2.848 -26.892 49.381 1.00 0.00 TIP3 H +ATOM 35469 OH2 TIP3 3735 -1.731 -33.190 44.832 1.00 0.00 TIP3 O +ATOM 35470 H1 TIP3 3735 -2.125 -32.299 44.806 1.00 0.00 TIP3 H +ATOM 35471 H2 TIP3 3735 -2.302 -33.707 44.252 1.00 0.00 TIP3 H +ATOM 35472 OH2 TIP3 3736 -1.057 -30.979 46.943 1.00 0.00 TIP3 O +ATOM 35473 H1 TIP3 3736 -0.678 -31.707 47.475 1.00 0.00 TIP3 H +ATOM 35474 H2 TIP3 3736 -0.294 -30.660 46.445 1.00 0.00 TIP3 H +ATOM 35475 OH2 TIP3 3737 9.107 -22.672 47.846 1.00 0.00 TIP3 O +ATOM 35476 H1 TIP3 3737 9.619 -23.406 47.432 1.00 0.00 TIP3 H +ATOM 35477 H2 TIP3 3737 8.793 -23.096 48.663 1.00 0.00 TIP3 H +ATOM 35478 OH2 TIP3 3738 6.753 -28.353 49.845 1.00 0.00 TIP3 O +ATOM 35479 H1 TIP3 3738 7.025 -29.010 49.184 1.00 0.00 TIP3 H +ATOM 35480 H2 TIP3 3738 7.576 -28.233 50.354 1.00 0.00 TIP3 H +ATOM 35481 OH2 TIP3 3739 14.880 -36.311 50.706 1.00 0.00 TIP3 O +ATOM 35482 H1 TIP3 3739 15.481 -36.029 51.427 1.00 0.00 TIP3 H +ATOM 35483 H2 TIP3 3739 15.558 -36.508 50.030 1.00 0.00 TIP3 H +ATOM 35484 OH2 TIP3 3740 9.906 -33.930 50.113 1.00 0.00 TIP3 O +ATOM 35485 H1 TIP3 3740 10.087 -34.891 50.196 1.00 0.00 TIP3 H +ATOM 35486 H2 TIP3 3740 9.771 -33.871 49.153 1.00 0.00 TIP3 H +ATOM 35487 OH2 TIP3 3741 2.983 -35.835 47.333 1.00 0.00 TIP3 O +ATOM 35488 H1 TIP3 3741 3.162 -34.971 46.877 1.00 0.00 TIP3 H +ATOM 35489 H2 TIP3 3741 2.653 -36.364 46.576 1.00 0.00 TIP3 H +ATOM 35490 OH2 TIP3 3742 10.789 -35.815 45.712 1.00 0.00 TIP3 O +ATOM 35491 H1 TIP3 3742 11.411 -36.115 46.410 1.00 0.00 TIP3 H +ATOM 35492 H2 TIP3 3742 11.367 -35.230 45.200 1.00 0.00 TIP3 H +ATOM 35493 OH2 TIP3 3743 -0.351 -33.472 48.048 1.00 0.00 TIP3 O +ATOM 35494 H1 TIP3 3743 0.336 -33.959 48.536 1.00 0.00 TIP3 H +ATOM 35495 H2 TIP3 3743 -0.181 -33.764 47.138 1.00 0.00 TIP3 H +ATOM 35496 OH2 TIP3 3744 4.493 -32.074 47.800 1.00 0.00 TIP3 O +ATOM 35497 H1 TIP3 3744 5.421 -32.365 47.767 1.00 0.00 TIP3 H +ATOM 35498 H2 TIP3 3744 4.310 -32.409 46.896 1.00 0.00 TIP3 H +ATOM 35499 OH2 TIP3 3745 15.911 -35.223 52.891 1.00 0.00 TIP3 O +ATOM 35500 H1 TIP3 3745 15.175 -34.604 52.690 1.00 0.00 TIP3 H +ATOM 35501 H2 TIP3 3745 15.795 -35.394 53.832 1.00 0.00 TIP3 H +ATOM 35502 OH2 TIP3 3746 1.991 -36.870 51.349 1.00 0.00 TIP3 O +ATOM 35503 H1 TIP3 3746 1.641 -36.337 50.603 1.00 0.00 TIP3 H +ATOM 35504 H2 TIP3 3746 1.314 -36.701 52.051 1.00 0.00 TIP3 H +ATOM 35505 OH2 TIP3 3747 9.285 -27.441 44.889 1.00 0.00 TIP3 O +ATOM 35506 H1 TIP3 3747 8.912 -27.789 44.058 1.00 0.00 TIP3 H +ATOM 35507 H2 TIP3 3747 8.887 -26.544 44.950 1.00 0.00 TIP3 H +ATOM 35508 OH2 TIP3 3748 4.461 -29.270 51.536 1.00 0.00 TIP3 O +ATOM 35509 H1 TIP3 3748 3.748 -28.681 51.862 1.00 0.00 TIP3 H +ATOM 35510 H2 TIP3 3748 5.170 -28.667 51.288 1.00 0.00 TIP3 H +ATOM 35511 OH2 TIP3 3749 12.596 -36.353 47.694 1.00 0.00 TIP3 O +ATOM 35512 H1 TIP3 3749 12.385 -37.180 48.158 1.00 0.00 TIP3 H +ATOM 35513 H2 TIP3 3749 13.313 -36.023 48.254 1.00 0.00 TIP3 H +ATOM 35514 OH2 TIP3 3750 1.529 -35.046 49.394 1.00 0.00 TIP3 O +ATOM 35515 H1 TIP3 3750 2.178 -34.393 49.740 1.00 0.00 TIP3 H +ATOM 35516 H2 TIP3 3750 2.043 -35.464 48.669 1.00 0.00 TIP3 H +ATOM 35517 OH2 TIP3 3751 2.925 -27.259 52.431 1.00 0.00 TIP3 O +ATOM 35518 H1 TIP3 3751 2.751 -26.422 51.981 1.00 0.00 TIP3 H +ATOM 35519 H2 TIP3 3751 2.033 -27.445 52.829 1.00 0.00 TIP3 H +ATOM 35520 OH2 TIP3 3752 -1.044 -27.842 43.180 1.00 0.00 TIP3 O +ATOM 35521 H1 TIP3 3752 -1.097 -27.487 42.269 1.00 0.00 TIP3 H +ATOM 35522 H2 TIP3 3752 -0.791 -27.112 43.780 1.00 0.00 TIP3 H +ATOM 35523 OH2 TIP3 3753 12.521 -26.043 49.789 1.00 0.00 TIP3 O +ATOM 35524 H1 TIP3 3753 11.609 -25.924 50.143 1.00 0.00 TIP3 H +ATOM 35525 H2 TIP3 3753 12.859 -25.137 49.826 1.00 0.00 TIP3 H +ATOM 35526 OH2 TIP3 3754 12.892 -37.787 51.507 1.00 0.00 TIP3 O +ATOM 35527 H1 TIP3 3754 12.188 -37.191 51.223 1.00 0.00 TIP3 H +ATOM 35528 H2 TIP3 3754 13.611 -37.433 50.925 1.00 0.00 TIP3 H +ATOM 35529 OH2 TIP3 3755 5.900 -39.576 48.891 1.00 0.00 TIP3 O +ATOM 35530 H1 TIP3 3755 5.749 -40.481 49.153 1.00 0.00 TIP3 H +ATOM 35531 H2 TIP3 3755 5.076 -39.155 49.224 1.00 0.00 TIP3 H +ATOM 35532 OH2 TIP3 3756 10.898 -24.214 46.595 1.00 0.00 TIP3 O +ATOM 35533 H1 TIP3 3756 11.184 -24.984 46.053 1.00 0.00 TIP3 H +ATOM 35534 H2 TIP3 3756 11.336 -23.484 46.099 1.00 0.00 TIP3 H +ATOM 35535 OH2 TIP3 3757 12.074 -26.299 45.063 1.00 0.00 TIP3 O +ATOM 35536 H1 TIP3 3757 11.751 -27.002 44.465 1.00 0.00 TIP3 H +ATOM 35537 H2 TIP3 3757 12.074 -26.789 45.901 1.00 0.00 TIP3 H +ATOM 35538 OH2 TIP3 3758 13.621 -27.690 53.584 1.00 0.00 TIP3 O +ATOM 35539 H1 TIP3 3758 13.858 -28.347 52.896 1.00 0.00 TIP3 H +ATOM 35540 H2 TIP3 3758 13.912 -26.865 53.151 1.00 0.00 TIP3 H +ATOM 35541 OH2 TIP3 3759 8.258 -30.727 43.343 1.00 0.00 TIP3 O +ATOM 35542 H1 TIP3 3759 7.466 -30.291 42.981 1.00 0.00 TIP3 H +ATOM 35543 H2 TIP3 3759 8.889 -30.700 42.613 1.00 0.00 TIP3 H +ATOM 35544 OH2 TIP3 3760 8.363 -32.220 40.274 1.00 0.00 TIP3 O +ATOM 35545 H1 TIP3 3760 8.996 -32.226 41.012 1.00 0.00 TIP3 H +ATOM 35546 H2 TIP3 3760 8.655 -33.011 39.801 1.00 0.00 TIP3 H +ATOM 35547 OH2 TIP3 3761 15.556 -31.429 51.585 1.00 0.00 TIP3 O +ATOM 35548 H1 TIP3 3761 14.951 -30.669 51.665 1.00 0.00 TIP3 H +ATOM 35549 H2 TIP3 3761 16.067 -31.173 50.802 1.00 0.00 TIP3 H +ATOM 35550 OH2 TIP3 3762 11.713 -30.588 44.282 1.00 0.00 TIP3 O +ATOM 35551 H1 TIP3 3762 10.879 -30.409 44.778 1.00 0.00 TIP3 H +ATOM 35552 H2 TIP3 3762 12.160 -31.298 44.778 1.00 0.00 TIP3 H +ATOM 35553 OH2 TIP3 3763 11.546 -32.428 53.403 1.00 0.00 TIP3 O +ATOM 35554 H1 TIP3 3763 11.560 -31.606 53.917 1.00 0.00 TIP3 H +ATOM 35555 H2 TIP3 3763 10.911 -32.159 52.717 1.00 0.00 TIP3 H +ATOM 35556 OH2 TIP3 3764 3.305 -29.958 46.150 1.00 0.00 TIP3 O +ATOM 35557 H1 TIP3 3764 2.913 -30.370 45.346 1.00 0.00 TIP3 H +ATOM 35558 H2 TIP3 3764 3.884 -30.668 46.484 1.00 0.00 TIP3 H +ATOM 35559 OH2 TIP3 3765 4.647 -26.554 48.855 1.00 0.00 TIP3 O +ATOM 35560 H1 TIP3 3765 4.546 -27.091 48.057 1.00 0.00 TIP3 H +ATOM 35561 H2 TIP3 3765 5.399 -26.976 49.306 1.00 0.00 TIP3 H +ATOM 35562 OH2 TIP3 3766 3.523 -31.211 50.009 1.00 0.00 TIP3 O +ATOM 35563 H1 TIP3 3766 3.970 -31.221 49.119 1.00 0.00 TIP3 H +ATOM 35564 H2 TIP3 3766 3.983 -30.489 50.492 1.00 0.00 TIP3 H +ATOM 35565 OH2 TIP3 3767 10.012 -25.601 50.556 1.00 0.00 TIP3 O +ATOM 35566 H1 TIP3 3767 9.762 -24.997 51.267 1.00 0.00 TIP3 H +ATOM 35567 H2 TIP3 3767 9.765 -26.467 50.954 1.00 0.00 TIP3 H +ATOM 35568 OH2 TIP3 3768 4.522 -26.735 54.484 1.00 0.00 TIP3 O +ATOM 35569 H1 TIP3 3768 3.918 -26.303 55.113 1.00 0.00 TIP3 H +ATOM 35570 H2 TIP3 3768 3.856 -27.151 53.870 1.00 0.00 TIP3 H +ATOM 35571 OH2 TIP3 3769 10.586 -31.435 41.844 1.00 0.00 TIP3 O +ATOM 35572 H1 TIP3 3769 11.054 -31.197 42.678 1.00 0.00 TIP3 H +ATOM 35573 H2 TIP3 3769 11.035 -30.890 41.156 1.00 0.00 TIP3 H +ATOM 35574 OH2 TIP3 3770 1.146 -30.536 53.330 1.00 0.00 TIP3 O +ATOM 35575 H1 TIP3 3770 1.564 -30.206 54.161 1.00 0.00 TIP3 H +ATOM 35576 H2 TIP3 3770 0.197 -30.466 53.492 1.00 0.00 TIP3 H +ATOM 35577 OH2 TIP3 3771 8.340 -24.623 45.316 1.00 0.00 TIP3 O +ATOM 35578 H1 TIP3 3771 8.530 -24.415 46.233 1.00 0.00 TIP3 H +ATOM 35579 H2 TIP3 3771 7.641 -23.992 45.081 1.00 0.00 TIP3 H +ATOM 35580 OH2 TIP3 3772 2.765 -24.728 55.265 1.00 0.00 TIP3 O +ATOM 35581 H1 TIP3 3772 2.587 -24.878 54.315 1.00 0.00 TIP3 H +ATOM 35582 H2 TIP3 3772 1.858 -24.884 55.611 1.00 0.00 TIP3 H +ATOM 35583 OH2 TIP3 3773 14.274 -39.556 41.904 1.00 0.00 TIP3 O +ATOM 35584 H1 TIP3 3773 13.326 -39.547 42.102 1.00 0.00 TIP3 H +ATOM 35585 H2 TIP3 3773 14.406 -38.772 41.342 1.00 0.00 TIP3 H +ATOM 35586 OH2 TIP3 3774 2.110 -30.933 43.887 1.00 0.00 TIP3 O +ATOM 35587 H1 TIP3 3774 1.941 -30.183 43.279 1.00 0.00 TIP3 H +ATOM 35588 H2 TIP3 3774 1.569 -31.630 43.519 1.00 0.00 TIP3 H +ATOM 35589 OH2 TIP3 3775 15.326 -25.318 40.240 1.00 0.00 TIP3 O +ATOM 35590 H1 TIP3 3775 15.578 -24.379 40.337 1.00 0.00 TIP3 H +ATOM 35591 H2 TIP3 3775 16.230 -25.699 40.230 1.00 0.00 TIP3 H +ATOM 35592 OH2 TIP3 3776 -1.782 -28.500 52.740 1.00 0.00 TIP3 O +ATOM 35593 H1 TIP3 3776 -2.149 -28.599 51.841 1.00 0.00 TIP3 H +ATOM 35594 H2 TIP3 3776 -1.610 -29.445 52.930 1.00 0.00 TIP3 H +ATOM 35595 OH2 TIP3 3777 -2.094 -25.559 49.612 1.00 0.00 TIP3 O +ATOM 35596 H1 TIP3 3777 -1.225 -26.004 49.428 1.00 0.00 TIP3 H +ATOM 35597 H2 TIP3 3777 -1.879 -24.778 50.110 1.00 0.00 TIP3 H +ATOM 35598 OH2 TIP3 3778 16.179 -25.163 56.030 1.00 0.00 TIP3 O +ATOM 35599 H1 TIP3 3778 16.287 -25.750 55.254 1.00 0.00 TIP3 H +ATOM 35600 H2 TIP3 3778 15.251 -24.867 55.842 1.00 0.00 TIP3 H +ATOM 35601 OH2 TIP3 3779 7.383 -25.625 54.009 1.00 0.00 TIP3 O +ATOM 35602 H1 TIP3 3779 7.568 -24.867 54.605 1.00 0.00 TIP3 H +ATOM 35603 H2 TIP3 3779 6.635 -26.118 54.391 1.00 0.00 TIP3 H +ATOM 35604 OH2 TIP3 3780 7.805 -21.792 43.772 1.00 0.00 TIP3 O +ATOM 35605 H1 TIP3 3780 7.556 -21.841 42.829 1.00 0.00 TIP3 H +ATOM 35606 H2 TIP3 3780 7.691 -20.843 43.984 1.00 0.00 TIP3 H +ATOM 35607 OH2 TIP3 3781 1.342 -22.931 45.670 1.00 0.00 TIP3 O +ATOM 35608 H1 TIP3 3781 1.517 -23.313 46.564 1.00 0.00 TIP3 H +ATOM 35609 H2 TIP3 3781 0.461 -23.292 45.500 1.00 0.00 TIP3 H +ATOM 35610 OH2 TIP3 3782 10.753 -22.482 40.745 1.00 0.00 TIP3 O +ATOM 35611 H1 TIP3 3782 11.172 -23.248 40.291 1.00 0.00 TIP3 H +ATOM 35612 H2 TIP3 3782 10.715 -22.680 41.696 1.00 0.00 TIP3 H +ATOM 35613 OH2 TIP3 3783 10.488 -22.703 43.532 1.00 0.00 TIP3 O +ATOM 35614 H1 TIP3 3783 9.522 -22.517 43.657 1.00 0.00 TIP3 H +ATOM 35615 H2 TIP3 3783 10.610 -23.358 44.232 1.00 0.00 TIP3 H +ATOM 35616 OH2 TIP3 3784 13.304 -33.554 55.658 1.00 0.00 TIP3 O +ATOM 35617 H1 TIP3 3784 12.928 -33.130 54.870 1.00 0.00 TIP3 H +ATOM 35618 H2 TIP3 3784 13.399 -34.472 55.341 1.00 0.00 TIP3 H +ATOM 35619 OH2 TIP3 3785 0.624 -27.153 53.627 1.00 0.00 TIP3 O +ATOM 35620 H1 TIP3 3785 0.804 -27.549 54.523 1.00 0.00 TIP3 H +ATOM 35621 H2 TIP3 3785 -0.237 -27.555 53.411 1.00 0.00 TIP3 H +ATOM 35622 OH2 TIP3 3786 3.404 -38.668 49.551 1.00 0.00 TIP3 O +ATOM 35623 H1 TIP3 3786 2.487 -38.839 49.243 1.00 0.00 TIP3 H +ATOM 35624 H2 TIP3 3786 3.194 -37.930 50.144 1.00 0.00 TIP3 H +ATOM 35625 OH2 TIP3 3787 7.986 -38.813 53.036 1.00 0.00 TIP3 O +ATOM 35626 H1 TIP3 3787 8.260 -39.428 53.722 1.00 0.00 TIP3 H +ATOM 35627 H2 TIP3 3787 7.039 -39.085 52.989 1.00 0.00 TIP3 H +ATOM 35628 OH2 TIP3 3788 11.202 -35.253 53.829 1.00 0.00 TIP3 O +ATOM 35629 H1 TIP3 3788 10.618 -35.424 54.603 1.00 0.00 TIP3 H +ATOM 35630 H2 TIP3 3788 11.047 -34.319 53.606 1.00 0.00 TIP3 H +ATOM 35631 OH2 TIP3 3789 11.987 -30.363 39.821 1.00 0.00 TIP3 O +ATOM 35632 H1 TIP3 3789 11.887 -30.537 38.858 1.00 0.00 TIP3 H +ATOM 35633 H2 TIP3 3789 12.861 -29.946 39.797 1.00 0.00 TIP3 H +ATOM 35634 OH2 TIP3 3790 7.539 -36.449 40.294 1.00 0.00 TIP3 O +ATOM 35635 H1 TIP3 3790 7.262 -36.580 41.210 1.00 0.00 TIP3 H +ATOM 35636 H2 TIP3 3790 7.264 -37.309 39.925 1.00 0.00 TIP3 H +ATOM 35637 OH2 TIP3 3791 3.373 -33.753 50.852 1.00 0.00 TIP3 O +ATOM 35638 H1 TIP3 3791 2.668 -33.686 51.525 1.00 0.00 TIP3 H +ATOM 35639 H2 TIP3 3791 3.352 -32.841 50.464 1.00 0.00 TIP3 H +ATOM 35640 OH2 TIP3 3792 3.269 -33.770 45.769 1.00 0.00 TIP3 O +ATOM 35641 H1 TIP3 3792 2.332 -33.860 45.543 1.00 0.00 TIP3 H +ATOM 35642 H2 TIP3 3792 3.721 -33.780 44.911 1.00 0.00 TIP3 H +ATOM 35643 OH2 TIP3 3793 9.085 -33.014 44.537 1.00 0.00 TIP3 O +ATOM 35644 H1 TIP3 3793 8.406 -32.369 44.209 1.00 0.00 TIP3 H +ATOM 35645 H2 TIP3 3793 9.524 -33.274 43.716 1.00 0.00 TIP3 H +ATOM 35646 OH2 TIP3 3794 8.015 -32.946 55.819 1.00 0.00 TIP3 O +ATOM 35647 H1 TIP3 3794 7.406 -33.638 56.180 1.00 0.00 TIP3 H +ATOM 35648 H2 TIP3 3794 8.781 -33.026 56.405 1.00 0.00 TIP3 H +ATOM 35649 OH2 TIP3 3795 9.965 -33.525 47.271 1.00 0.00 TIP3 O +ATOM 35650 H1 TIP3 3795 9.496 -33.120 46.514 1.00 0.00 TIP3 H +ATOM 35651 H2 TIP3 3795 9.984 -34.440 46.925 1.00 0.00 TIP3 H +ATOM 35652 OH2 TIP3 3796 0.914 -33.481 52.478 1.00 0.00 TIP3 O +ATOM 35653 H1 TIP3 3796 1.157 -33.027 53.306 1.00 0.00 TIP3 H +ATOM 35654 H2 TIP3 3796 0.550 -34.325 52.787 1.00 0.00 TIP3 H +ATOM 35655 OH2 TIP3 3797 4.394 -36.295 39.312 1.00 0.00 TIP3 O +ATOM 35656 H1 TIP3 3797 3.962 -36.489 40.170 1.00 0.00 TIP3 H +ATOM 35657 H2 TIP3 3797 3.931 -35.575 38.889 1.00 0.00 TIP3 H +ATOM 35658 OH2 TIP3 3798 -2.399 -36.370 46.498 1.00 0.00 TIP3 O +ATOM 35659 H1 TIP3 3798 -1.712 -36.357 47.190 1.00 0.00 TIP3 H +ATOM 35660 H2 TIP3 3798 -1.919 -36.702 45.724 1.00 0.00 TIP3 H +ATOM 35661 OH2 TIP3 3799 -1.063 -35.608 41.854 1.00 0.00 TIP3 O +ATOM 35662 H1 TIP3 3799 -0.561 -35.008 41.286 1.00 0.00 TIP3 H +ATOM 35663 H2 TIP3 3799 -1.777 -35.011 42.167 1.00 0.00 TIP3 H +ATOM 35664 OH2 TIP3 3800 9.040 -32.042 51.790 1.00 0.00 TIP3 O +ATOM 35665 H1 TIP3 3800 9.459 -32.780 51.293 1.00 0.00 TIP3 H +ATOM 35666 H2 TIP3 3800 8.583 -32.536 52.507 1.00 0.00 TIP3 H +ATOM 35667 OH2 TIP3 3801 5.870 -36.073 46.707 1.00 0.00 TIP3 O +ATOM 35668 H1 TIP3 3801 4.946 -36.039 47.014 1.00 0.00 TIP3 H +ATOM 35669 H2 TIP3 3801 6.364 -36.257 47.521 1.00 0.00 TIP3 H +ATOM 35670 OH2 TIP3 3802 0.645 -34.511 45.618 1.00 0.00 TIP3 O +ATOM 35671 H1 TIP3 3802 -0.202 -34.296 45.180 1.00 0.00 TIP3 H +ATOM 35672 H2 TIP3 3802 0.953 -35.298 45.139 1.00 0.00 TIP3 H +ATOM 35673 OH2 TIP3 3803 4.357 -34.576 43.189 1.00 0.00 TIP3 O +ATOM 35674 H1 TIP3 3803 5.256 -34.311 43.477 1.00 0.00 TIP3 H +ATOM 35675 H2 TIP3 3803 4.085 -33.814 42.639 1.00 0.00 TIP3 H +ATOM 35676 OH2 TIP3 3804 10.281 -36.804 49.888 1.00 0.00 TIP3 O +ATOM 35677 H1 TIP3 3804 9.621 -36.765 50.612 1.00 0.00 TIP3 H +ATOM 35678 H2 TIP3 3804 9.782 -37.188 49.150 1.00 0.00 TIP3 H +ATOM 35679 OH2 TIP3 3805 3.126 -33.590 40.713 1.00 0.00 TIP3 O +ATOM 35680 H1 TIP3 3805 2.449 -33.329 40.077 1.00 0.00 TIP3 H +ATOM 35681 H2 TIP3 3805 3.832 -32.986 40.392 1.00 0.00 TIP3 H +ATOM 35682 OH2 TIP3 3806 13.968 -21.078 56.238 1.00 0.00 TIP3 O +ATOM 35683 H1 TIP3 3806 13.904 -20.513 55.473 1.00 0.00 TIP3 H +ATOM 35684 H2 TIP3 3806 14.453 -20.560 56.888 1.00 0.00 TIP3 H +ATOM 35685 OH2 TIP3 3807 0.941 -28.380 55.925 1.00 0.00 TIP3 O +ATOM 35686 H1 TIP3 3807 1.800 -28.608 56.336 1.00 0.00 TIP3 H +ATOM 35687 H2 TIP3 3807 0.293 -28.601 56.603 1.00 0.00 TIP3 H +ATOM 35688 OH2 TIP3 3808 7.299 -33.263 48.703 1.00 0.00 TIP3 O +ATOM 35689 H1 TIP3 3808 7.649 -33.833 48.009 1.00 0.00 TIP3 H +ATOM 35690 H2 TIP3 3808 6.935 -33.905 49.330 1.00 0.00 TIP3 H +ATOM 35691 OH2 TIP3 3809 2.107 -36.933 45.063 1.00 0.00 TIP3 O +ATOM 35692 H1 TIP3 3809 1.493 -37.667 44.951 1.00 0.00 TIP3 H +ATOM 35693 H2 TIP3 3809 2.901 -37.075 44.512 1.00 0.00 TIP3 H +ATOM 35694 OH2 TIP3 3810 5.829 -34.969 50.986 1.00 0.00 TIP3 O +ATOM 35695 H1 TIP3 3810 4.988 -34.473 51.086 1.00 0.00 TIP3 H +ATOM 35696 H2 TIP3 3810 6.376 -34.623 51.715 1.00 0.00 TIP3 H +ATOM 35697 OH2 TIP3 3811 6.398 -28.718 42.746 1.00 0.00 TIP3 O +ATOM 35698 H1 TIP3 3811 5.635 -29.232 42.371 1.00 0.00 TIP3 H +ATOM 35699 H2 TIP3 3811 6.147 -28.674 43.694 1.00 0.00 TIP3 H +ATOM 35700 OH2 TIP3 3812 13.686 -29.488 51.508 1.00 0.00 TIP3 O +ATOM 35701 H1 TIP3 3812 14.182 -28.982 50.845 1.00 0.00 TIP3 H +ATOM 35702 H2 TIP3 3812 12.785 -29.525 51.126 1.00 0.00 TIP3 H +ATOM 35703 OH2 TIP3 3813 10.128 -35.964 41.092 1.00 0.00 TIP3 O +ATOM 35704 H1 TIP3 3813 9.258 -35.781 40.684 1.00 0.00 TIP3 H +ATOM 35705 H2 TIP3 3813 10.544 -35.089 41.223 1.00 0.00 TIP3 H +ATOM 35706 OH2 TIP3 3814 7.868 -28.496 53.956 1.00 0.00 TIP3 O +ATOM 35707 H1 TIP3 3814 7.508 -28.975 54.718 1.00 0.00 TIP3 H +ATOM 35708 H2 TIP3 3814 7.618 -27.590 54.138 1.00 0.00 TIP3 H +ATOM 35709 OH2 TIP3 3815 10.976 -34.007 42.458 1.00 0.00 TIP3 O +ATOM 35710 H1 TIP3 3815 11.822 -34.151 42.937 1.00 0.00 TIP3 H +ATOM 35711 H2 TIP3 3815 11.104 -33.157 42.004 1.00 0.00 TIP3 H +ATOM 35712 OH2 TIP3 3816 1.644 -29.864 48.372 1.00 0.00 TIP3 O +ATOM 35713 H1 TIP3 3816 2.430 -29.681 47.849 1.00 0.00 TIP3 H +ATOM 35714 H2 TIP3 3816 1.878 -30.484 49.068 1.00 0.00 TIP3 H +ATOM 35715 OH2 TIP3 3817 8.503 -27.275 41.809 1.00 0.00 TIP3 O +ATOM 35716 H1 TIP3 3817 8.058 -26.451 42.096 1.00 0.00 TIP3 H +ATOM 35717 H2 TIP3 3817 7.787 -27.929 41.997 1.00 0.00 TIP3 H +ATOM 35718 OH2 TIP3 3818 -1.575 -30.954 53.788 1.00 0.00 TIP3 O +ATOM 35719 H1 TIP3 3818 -1.384 -31.408 54.631 1.00 0.00 TIP3 H +ATOM 35720 H2 TIP3 3818 -2.205 -31.564 53.354 1.00 0.00 TIP3 H +ATOM 35721 OH2 TIP3 3819 5.702 -31.690 56.108 1.00 0.00 TIP3 O +ATOM 35722 H1 TIP3 3819 5.194 -31.608 55.273 1.00 0.00 TIP3 H +ATOM 35723 H2 TIP3 3819 6.619 -31.823 55.834 1.00 0.00 TIP3 H +ATOM 35724 OH2 TIP3 3820 10.207 -26.107 53.933 1.00 0.00 TIP3 O +ATOM 35725 H1 TIP3 3820 9.292 -25.882 53.716 1.00 0.00 TIP3 H +ATOM 35726 H2 TIP3 3820 10.213 -25.780 54.855 1.00 0.00 TIP3 H +ATOM 35727 OH2 TIP3 3821 15.795 -33.825 42.352 1.00 0.00 TIP3 O +ATOM 35728 H1 TIP3 3821 15.285 -34.139 41.577 1.00 0.00 TIP3 H +ATOM 35729 H2 TIP3 3821 15.905 -32.892 42.071 1.00 0.00 TIP3 H +ATOM 35730 OH2 TIP3 3822 15.831 -28.140 55.097 1.00 0.00 TIP3 O +ATOM 35731 H1 TIP3 3822 14.963 -27.799 54.782 1.00 0.00 TIP3 H +ATOM 35732 H2 TIP3 3822 16.399 -27.963 54.309 1.00 0.00 TIP3 H +ATOM 35733 OH2 TIP3 3823 14.121 -25.123 42.676 1.00 0.00 TIP3 O +ATOM 35734 H1 TIP3 3823 13.938 -25.987 43.059 1.00 0.00 TIP3 H +ATOM 35735 H2 TIP3 3823 14.598 -25.326 41.844 1.00 0.00 TIP3 H +ATOM 35736 OH2 TIP3 3824 11.488 -30.204 49.965 1.00 0.00 TIP3 O +ATOM 35737 H1 TIP3 3824 10.573 -30.461 50.157 1.00 0.00 TIP3 H +ATOM 35738 H2 TIP3 3824 11.917 -31.002 49.589 1.00 0.00 TIP3 H +ATOM 35739 OH2 TIP3 3825 3.938 -25.868 45.885 1.00 0.00 TIP3 O +ATOM 35740 H1 TIP3 3825 4.372 -25.027 45.657 1.00 0.00 TIP3 H +ATOM 35741 H2 TIP3 3825 3.020 -25.700 45.629 1.00 0.00 TIP3 H +ATOM 35742 OH2 TIP3 3826 -0.343 -31.217 40.492 1.00 0.00 TIP3 O +ATOM 35743 H1 TIP3 3826 0.271 -30.512 40.790 1.00 0.00 TIP3 H +ATOM 35744 H2 TIP3 3826 -1.219 -30.811 40.671 1.00 0.00 TIP3 H +ATOM 35745 OH2 TIP3 3827 5.269 -28.188 45.375 1.00 0.00 TIP3 O +ATOM 35746 H1 TIP3 3827 4.898 -27.296 45.499 1.00 0.00 TIP3 H +ATOM 35747 H2 TIP3 3827 4.621 -28.767 45.836 1.00 0.00 TIP3 H +ATOM 35748 OH2 TIP3 3828 5.744 -23.978 51.753 1.00 0.00 TIP3 O +ATOM 35749 H1 TIP3 3828 6.156 -23.179 51.389 1.00 0.00 TIP3 H +ATOM 35750 H2 TIP3 3828 6.524 -24.415 52.135 1.00 0.00 TIP3 H +ATOM 35751 OH2 TIP3 3829 3.946 -23.257 44.908 1.00 0.00 TIP3 O +ATOM 35752 H1 TIP3 3829 2.985 -23.106 45.054 1.00 0.00 TIP3 H +ATOM 35753 H2 TIP3 3829 4.322 -22.415 45.229 1.00 0.00 TIP3 H +ATOM 35754 OH2 TIP3 3830 9.181 -28.130 51.370 1.00 0.00 TIP3 O +ATOM 35755 H1 TIP3 3830 8.941 -28.215 52.323 1.00 0.00 TIP3 H +ATOM 35756 H2 TIP3 3830 9.934 -28.730 51.324 1.00 0.00 TIP3 H +ATOM 35757 OH2 TIP3 3831 11.635 -26.915 40.610 1.00 0.00 TIP3 O +ATOM 35758 H1 TIP3 3831 11.915 -27.542 41.313 1.00 0.00 TIP3 H +ATOM 35759 H2 TIP3 3831 10.709 -27.227 40.545 1.00 0.00 TIP3 H +ATOM 35760 OH2 TIP3 3832 12.251 -23.761 53.362 1.00 0.00 TIP3 O +ATOM 35761 H1 TIP3 3832 11.313 -23.973 53.421 1.00 0.00 TIP3 H +ATOM 35762 H2 TIP3 3832 12.209 -22.790 53.294 1.00 0.00 TIP3 H +ATOM 35763 OH2 TIP3 3833 16.039 -22.622 40.803 1.00 0.00 TIP3 O +ATOM 35764 H1 TIP3 3833 16.736 -21.973 40.567 1.00 0.00 TIP3 H +ATOM 35765 H2 TIP3 3833 15.346 -21.984 41.086 1.00 0.00 TIP3 H +ATOM 35766 OH2 TIP3 3834 0.145 -36.282 53.324 1.00 0.00 TIP3 O +ATOM 35767 H1 TIP3 3834 -0.753 -35.914 53.340 1.00 0.00 TIP3 H +ATOM 35768 H2 TIP3 3834 0.043 -37.108 53.823 1.00 0.00 TIP3 H +ATOM 35769 OH2 TIP3 3835 12.383 -28.284 42.828 1.00 0.00 TIP3 O +ATOM 35770 H1 TIP3 3835 12.118 -29.134 43.242 1.00 0.00 TIP3 H +ATOM 35771 H2 TIP3 3835 13.349 -28.367 42.897 1.00 0.00 TIP3 H +ATOM 35772 OH2 TIP3 3836 -0.170 -24.394 51.702 1.00 0.00 TIP3 O +ATOM 35773 H1 TIP3 3836 0.032 -25.348 51.724 1.00 0.00 TIP3 H +ATOM 35774 H2 TIP3 3836 -0.061 -24.152 52.628 1.00 0.00 TIP3 H +ATOM 35775 OH2 TIP3 3837 5.793 -25.895 39.064 1.00 0.00 TIP3 O +ATOM 35776 H1 TIP3 3837 5.806 -26.648 38.445 1.00 0.00 TIP3 H +ATOM 35777 H2 TIP3 3837 5.236 -26.319 39.760 1.00 0.00 TIP3 H +ATOM 35778 OH2 TIP3 3838 4.502 -26.351 41.508 1.00 0.00 TIP3 O +ATOM 35779 H1 TIP3 3838 4.825 -26.894 42.235 1.00 0.00 TIP3 H +ATOM 35780 H2 TIP3 3838 4.612 -25.428 41.833 1.00 0.00 TIP3 H +ATOM 35781 OH2 TIP3 3839 1.048 -29.116 41.980 1.00 0.00 TIP3 O +ATOM 35782 H1 TIP3 3839 0.325 -28.703 42.475 1.00 0.00 TIP3 H +ATOM 35783 H2 TIP3 3839 1.551 -28.369 41.617 1.00 0.00 TIP3 H +ATOM 35784 OH2 TIP3 3840 8.899 -36.371 52.344 1.00 0.00 TIP3 O +ATOM 35785 H1 TIP3 3840 9.642 -36.407 52.957 1.00 0.00 TIP3 H +ATOM 35786 H2 TIP3 3840 8.507 -37.265 52.489 1.00 0.00 TIP3 H +ATOM 35787 OH2 TIP3 3841 9.717 -37.044 43.461 1.00 0.00 TIP3 O +ATOM 35788 H1 TIP3 3841 9.799 -36.520 42.627 1.00 0.00 TIP3 H +ATOM 35789 H2 TIP3 3841 10.159 -36.429 44.068 1.00 0.00 TIP3 H +ATOM 35790 OH2 TIP3 3842 7.350 -24.687 42.220 1.00 0.00 TIP3 O +ATOM 35791 H1 TIP3 3842 6.459 -24.259 42.235 1.00 0.00 TIP3 H +ATOM 35792 H2 TIP3 3842 7.806 -24.119 41.585 1.00 0.00 TIP3 H +ATOM 35793 OH2 TIP3 3843 7.007 -35.246 44.225 1.00 0.00 TIP3 O +ATOM 35794 H1 TIP3 3843 7.578 -34.470 44.255 1.00 0.00 TIP3 H +ATOM 35795 H2 TIP3 3843 6.560 -35.201 45.098 1.00 0.00 TIP3 H +ATOM 35796 OH2 TIP3 3844 7.462 -34.078 53.381 1.00 0.00 TIP3 O +ATOM 35797 H1 TIP3 3844 7.469 -33.586 54.230 1.00 0.00 TIP3 H +ATOM 35798 H2 TIP3 3844 8.045 -34.847 53.503 1.00 0.00 TIP3 H +ATOM 35799 OH2 TIP3 3845 7.654 -38.072 45.174 1.00 0.00 TIP3 O +ATOM 35800 H1 TIP3 3845 7.350 -37.332 45.731 1.00 0.00 TIP3 H +ATOM 35801 H2 TIP3 3845 8.337 -37.613 44.633 1.00 0.00 TIP3 H +ATOM 35802 OH2 TIP3 3846 4.784 -23.724 42.224 1.00 0.00 TIP3 O +ATOM 35803 H1 TIP3 3846 4.752 -22.952 41.606 1.00 0.00 TIP3 H +ATOM 35804 H2 TIP3 3846 4.417 -23.322 43.042 1.00 0.00 TIP3 H +ATOM 35805 OH2 TIP3 3847 3.324 -36.913 41.787 1.00 0.00 TIP3 O +ATOM 35806 H1 TIP3 3847 3.343 -36.048 42.257 1.00 0.00 TIP3 H +ATOM 35807 H2 TIP3 3847 4.267 -37.157 41.991 1.00 0.00 TIP3 H +ATOM 35808 OH2 TIP3 3848 13.595 -36.192 54.197 1.00 0.00 TIP3 O +ATOM 35809 H1 TIP3 3848 12.648 -35.928 54.084 1.00 0.00 TIP3 H +ATOM 35810 H2 TIP3 3848 13.857 -36.318 53.266 1.00 0.00 TIP3 H +ATOM 35811 OH2 TIP3 3849 12.137 -32.421 48.236 1.00 0.00 TIP3 O +ATOM 35812 H1 TIP3 3849 11.430 -33.041 47.952 1.00 0.00 TIP3 H +ATOM 35813 H2 TIP3 3849 12.744 -33.046 48.720 1.00 0.00 TIP3 H +ATOM 35814 OH2 TIP3 3850 1.536 -26.512 40.822 1.00 0.00 TIP3 O +ATOM 35815 H1 TIP3 3850 2.246 -25.933 41.134 1.00 0.00 TIP3 H +ATOM 35816 H2 TIP3 3850 2.068 -26.986 40.140 1.00 0.00 TIP3 H +ATOM 35817 OH2 TIP3 3851 -0.038 -33.887 39.880 1.00 0.00 TIP3 O +ATOM 35818 H1 TIP3 3851 0.011 -32.954 40.205 1.00 0.00 TIP3 H +ATOM 35819 H2 TIP3 3851 -0.977 -33.960 39.655 1.00 0.00 TIP3 H +ATOM 35820 OH2 TIP3 3852 13.456 -23.211 49.953 1.00 0.00 TIP3 O +ATOM 35821 H1 TIP3 3852 13.457 -22.472 49.319 1.00 0.00 TIP3 H +ATOM 35822 H2 TIP3 3852 14.418 -23.219 50.129 1.00 0.00 TIP3 H +ATOM 35823 OH2 TIP3 3853 0.835 -39.021 48.660 1.00 0.00 TIP3 O +ATOM 35824 H1 TIP3 3853 0.520 -38.984 47.729 1.00 0.00 TIP3 H +ATOM 35825 H2 TIP3 3853 0.326 -39.778 48.948 1.00 0.00 TIP3 H +ATOM 35826 OH2 TIP3 3854 -0.290 -25.353 44.780 1.00 0.00 TIP3 O +ATOM 35827 H1 TIP3 3854 -1.046 -24.759 44.963 1.00 0.00 TIP3 H +ATOM 35828 H2 TIP3 3854 0.238 -24.731 44.259 1.00 0.00 TIP3 H +ATOM 35829 OH2 TIP3 3855 -0.493 -23.201 56.231 1.00 0.00 TIP3 O +ATOM 35830 H1 TIP3 3855 -0.468 -22.805 57.103 1.00 0.00 TIP3 H +ATOM 35831 H2 TIP3 3855 -1.435 -23.303 56.023 1.00 0.00 TIP3 H +ATOM 35832 OH2 TIP3 3856 3.648 -23.597 57.723 1.00 0.00 TIP3 O +ATOM 35833 H1 TIP3 3856 4.379 -24.133 58.054 1.00 0.00 TIP3 H +ATOM 35834 H2 TIP3 3856 3.537 -23.897 56.809 1.00 0.00 TIP3 H +ATOM 35835 OH2 TIP3 3857 7.794 -24.051 39.212 1.00 0.00 TIP3 O +ATOM 35836 H1 TIP3 3857 7.027 -24.667 39.317 1.00 0.00 TIP3 H +ATOM 35837 H2 TIP3 3857 8.438 -24.683 38.856 1.00 0.00 TIP3 H +ATOM 35838 OH2 TIP3 3858 9.906 -25.318 56.541 1.00 0.00 TIP3 O +ATOM 35839 H1 TIP3 3858 9.754 -26.207 56.907 1.00 0.00 TIP3 H +ATOM 35840 H2 TIP3 3858 10.727 -25.007 56.986 1.00 0.00 TIP3 H +ATOM 35841 OH2 TIP3 3859 12.336 -24.317 39.408 1.00 0.00 TIP3 O +ATOM 35842 H1 TIP3 3859 12.657 -25.182 39.705 1.00 0.00 TIP3 H +ATOM 35843 H2 TIP3 3859 13.004 -24.096 38.731 1.00 0.00 TIP3 H +ATOM 35844 OH2 TIP3 3860 -1.328 -28.828 57.247 1.00 0.00 TIP3 O +ATOM 35845 H1 TIP3 3860 -1.042 -29.664 56.822 1.00 0.00 TIP3 H +ATOM 35846 H2 TIP3 3860 -1.909 -28.492 56.530 1.00 0.00 TIP3 H +ATOM 35847 OH2 TIP3 3861 3.343 -27.953 39.158 1.00 0.00 TIP3 O +ATOM 35848 H1 TIP3 3861 3.167 -28.771 39.677 1.00 0.00 TIP3 H +ATOM 35849 H2 TIP3 3861 3.912 -28.402 38.509 1.00 0.00 TIP3 H +ATOM 35850 OH2 TIP3 3862 5.714 -28.707 56.473 1.00 0.00 TIP3 O +ATOM 35851 H1 TIP3 3862 5.120 -28.502 55.724 1.00 0.00 TIP3 H +ATOM 35852 H2 TIP3 3862 5.533 -29.676 56.476 1.00 0.00 TIP3 H +ATOM 35853 OH2 TIP3 3863 8.661 -27.270 38.949 1.00 0.00 TIP3 O +ATOM 35854 H1 TIP3 3863 8.280 -27.202 39.838 1.00 0.00 TIP3 H +ATOM 35855 H2 TIP3 3863 8.428 -28.209 38.740 1.00 0.00 TIP3 H +ATOM 35856 OH2 TIP3 3864 11.181 -28.898 53.924 1.00 0.00 TIP3 O +ATOM 35857 H1 TIP3 3864 12.022 -28.384 53.870 1.00 0.00 TIP3 H +ATOM 35858 H2 TIP3 3864 10.542 -28.166 53.949 1.00 0.00 TIP3 H +ATOM 35859 OH2 TIP3 3865 -0.258 -31.344 56.515 1.00 0.00 TIP3 O +ATOM 35860 H1 TIP3 3865 0.152 -32.205 56.344 1.00 0.00 TIP3 H +ATOM 35861 H2 TIP3 3865 -0.552 -31.560 57.415 1.00 0.00 TIP3 H +ATOM 35862 OH2 TIP3 3866 4.506 -30.366 41.765 1.00 0.00 TIP3 O +ATOM 35863 H1 TIP3 3866 3.839 -30.866 42.243 1.00 0.00 TIP3 H +ATOM 35864 H2 TIP3 3866 4.603 -30.894 40.950 1.00 0.00 TIP3 H +ATOM 35865 OH2 TIP3 3867 3.563 -32.693 53.738 1.00 0.00 TIP3 O +ATOM 35866 H1 TIP3 3867 3.233 -31.935 54.267 1.00 0.00 TIP3 H +ATOM 35867 H2 TIP3 3867 4.066 -32.186 53.077 1.00 0.00 TIP3 H +ATOM 35868 OH2 TIP3 3868 5.509 -32.310 39.766 1.00 0.00 TIP3 O +ATOM 35869 H1 TIP3 3868 5.254 -32.087 38.841 1.00 0.00 TIP3 H +ATOM 35870 H2 TIP3 3868 6.446 -32.052 39.839 1.00 0.00 TIP3 H +ATOM 35871 OH2 TIP3 3869 8.771 -29.931 57.290 1.00 0.00 TIP3 O +ATOM 35872 H1 TIP3 3869 9.702 -30.057 57.093 1.00 0.00 TIP3 H +ATOM 35873 H2 TIP3 3869 8.526 -30.758 57.742 1.00 0.00 TIP3 H +ATOM 35874 OH2 TIP3 3870 14.753 -29.803 39.179 1.00 0.00 TIP3 O +ATOM 35875 H1 TIP3 3870 14.589 -30.166 38.292 1.00 0.00 TIP3 H +ATOM 35876 H2 TIP3 3870 14.850 -28.838 39.003 1.00 0.00 TIP3 H +ATOM 35877 OH2 TIP3 3871 4.067 -35.159 54.909 1.00 0.00 TIP3 O +ATOM 35878 H1 TIP3 3871 4.200 -35.830 54.214 1.00 0.00 TIP3 H +ATOM 35879 H2 TIP3 3871 3.944 -34.320 54.400 1.00 0.00 TIP3 H +ATOM 35880 OH2 TIP3 3872 4.445 -36.706 52.502 1.00 0.00 TIP3 O +ATOM 35881 H1 TIP3 3872 4.957 -36.318 51.751 1.00 0.00 TIP3 H +ATOM 35882 H2 TIP3 3872 3.558 -36.879 52.111 1.00 0.00 TIP3 H +ATOM 35883 OH2 TIP3 3873 5.982 -31.298 52.743 1.00 0.00 TIP3 O +ATOM 35884 H1 TIP3 3873 6.741 -31.450 52.181 1.00 0.00 TIP3 H +ATOM 35885 H2 TIP3 3873 5.606 -30.465 52.413 1.00 0.00 TIP3 H +ATOM 35886 OH2 TIP3 3874 10.357 -33.560 57.669 1.00 0.00 TIP3 O +ATOM 35887 H1 TIP3 3874 10.617 -34.480 57.529 1.00 0.00 TIP3 H +ATOM 35888 H2 TIP3 3874 11.213 -33.101 57.705 1.00 0.00 TIP3 H +ATOM 35889 OH2 TIP3 3875 11.752 -30.729 55.911 1.00 0.00 TIP3 O +ATOM 35890 H1 TIP3 3875 11.450 -30.049 55.270 1.00 0.00 TIP3 H +ATOM 35891 H2 TIP3 3875 12.700 -30.750 55.678 1.00 0.00 TIP3 H +ATOM 35892 OH2 TIP3 3876 2.527 -33.924 56.789 1.00 0.00 TIP3 O +ATOM 35893 H1 TIP3 3876 1.756 -34.522 56.738 1.00 0.00 TIP3 H +ATOM 35894 H2 TIP3 3876 3.162 -34.337 56.185 1.00 0.00 TIP3 H +ATOM 35895 OH2 TIP3 3877 5.289 -39.259 52.672 1.00 0.00 TIP3 O +ATOM 35896 H1 TIP3 3877 5.031 -38.323 52.824 1.00 0.00 TIP3 H +ATOM 35897 H2 TIP3 3877 4.423 -39.634 52.518 1.00 0.00 TIP3 H +ATOM 35898 OH2 TIP3 3878 6.493 -35.055 56.517 1.00 0.00 TIP3 O +ATOM 35899 H1 TIP3 3878 6.154 -35.296 57.400 1.00 0.00 TIP3 H +ATOM 35900 H2 TIP3 3878 5.697 -35.212 55.978 1.00 0.00 TIP3 H +ATOM 35901 OH2 TIP3 3879 9.243 -35.869 55.653 1.00 0.00 TIP3 O +ATOM 35902 H1 TIP3 3879 8.274 -35.860 55.722 1.00 0.00 TIP3 H +ATOM 35903 H2 TIP3 3879 9.502 -36.521 56.326 1.00 0.00 TIP3 H +ATOM 35904 OH2 TIP3 3880 10.875 -37.056 57.543 1.00 0.00 TIP3 O +ATOM 35905 H1 TIP3 3880 10.813 -38.041 57.446 1.00 0.00 TIP3 H +ATOM 35906 H2 TIP3 3880 10.558 -36.927 58.455 1.00 0.00 TIP3 H +ATOM 35907 OH2 TIP3 3881 0.523 -36.021 56.429 1.00 0.00 TIP3 O +ATOM 35908 H1 TIP3 3881 0.836 -36.822 56.000 1.00 0.00 TIP3 H +ATOM 35909 H2 TIP3 3881 0.544 -36.264 57.381 1.00 0.00 TIP3 H +ATOM 35910 OH2 TIP3 3882 6.597 40.041 54.980 1.00 0.00 TIP3 O +ATOM 35911 H1 TIP3 3882 6.161 39.515 55.661 1.00 0.00 TIP3 H +ATOM 35912 H2 TIP3 3882 5.738 40.388 54.637 1.00 0.00 TIP3 H +ATOM 35913 OH2 TIP3 3883 5.872 -38.251 57.621 1.00 0.00 TIP3 O +ATOM 35914 H1 TIP3 3883 5.650 -38.871 56.908 1.00 0.00 TIP3 H +ATOM 35915 H2 TIP3 3883 5.145 -37.611 57.600 1.00 0.00 TIP3 H +ATOM 35916 OH2 TIP3 3884 5.265 -21.417 40.901 1.00 0.00 TIP3 O +ATOM 35917 H1 TIP3 3884 6.234 -21.376 40.947 1.00 0.00 TIP3 H +ATOM 35918 H2 TIP3 3884 5.134 -20.876 40.109 1.00 0.00 TIP3 H +ATOM 35919 OH2 TIP3 3885 -1.167 -26.906 40.426 1.00 0.00 TIP3 O +ATOM 35920 H1 TIP3 3885 -0.195 -26.731 40.466 1.00 0.00 TIP3 H +ATOM 35921 H2 TIP3 3885 -1.168 -27.481 39.617 1.00 0.00 TIP3 H +ATOM 35922 OH2 TIP3 3886 -2.416 -21.463 45.346 1.00 0.00 TIP3 O +ATOM 35923 H1 TIP3 3886 -3.083 -21.963 44.817 1.00 0.00 TIP3 H +ATOM 35924 H2 TIP3 3886 -2.129 -22.148 45.970 1.00 0.00 TIP3 H +ATOM 35925 OH2 TIP3 3887 -1.522 -23.381 47.173 1.00 0.00 TIP3 O +ATOM 35926 H1 TIP3 3887 -1.934 -24.222 47.431 1.00 0.00 TIP3 H +ATOM 35927 H2 TIP3 3887 -1.351 -23.018 48.061 1.00 0.00 TIP3 H +ATOM 35928 OH2 TIP3 3888 15.979 -22.589 49.940 1.00 0.00 TIP3 O +ATOM 35929 H1 TIP3 3888 15.797 -22.457 50.878 1.00 0.00 TIP3 H +ATOM 35930 H2 TIP3 3888 16.661 -21.935 49.709 1.00 0.00 TIP3 H +ATOM 35931 OH2 TIP3 3889 15.355 -23.116 53.138 1.00 0.00 TIP3 O +ATOM 35932 H1 TIP3 3889 14.892 -23.908 52.770 1.00 0.00 TIP3 H +ATOM 35933 H2 TIP3 3889 15.815 -23.566 53.879 1.00 0.00 TIP3 H +ATOM 35934 OH2 TIP3 3890 13.984 -27.290 57.835 1.00 0.00 TIP3 O +ATOM 35935 H1 TIP3 3890 13.058 -27.222 58.132 1.00 0.00 TIP3 H +ATOM 35936 H2 TIP3 3890 14.356 -26.417 58.076 1.00 0.00 TIP3 H +ATOM 35937 OH2 TIP3 3891 15.257 -28.804 43.185 1.00 0.00 TIP3 O +ATOM 35938 H1 TIP3 3891 16.183 -28.507 43.282 1.00 0.00 TIP3 H +ATOM 35939 H2 TIP3 3891 15.259 -29.587 43.778 1.00 0.00 TIP3 H +ATOM 35940 OH2 TIP3 3892 15.613 -30.765 45.041 1.00 0.00 TIP3 O +ATOM 35941 H1 TIP3 3892 14.894 -31.354 45.371 1.00 0.00 TIP3 H +ATOM 35942 H2 TIP3 3892 16.229 -30.756 45.794 1.00 0.00 TIP3 H +ATOM 35943 OH2 TIP3 3893 15.362 -28.091 49.783 1.00 0.00 TIP3 O +ATOM 35944 H1 TIP3 3893 16.234 -28.529 49.773 1.00 0.00 TIP3 H +ATOM 35945 H2 TIP3 3893 15.590 -27.175 50.040 1.00 0.00 TIP3 H +ATOM 35946 OH2 TIP3 3894 14.037 -25.252 52.188 1.00 0.00 TIP3 O +ATOM 35947 H1 TIP3 3894 13.409 -24.863 52.867 1.00 0.00 TIP3 H +ATOM 35948 H2 TIP3 3894 13.385 -25.647 51.600 1.00 0.00 TIP3 H +ATOM 35949 OH2 TIP3 3895 15.980 -30.977 41.417 1.00 0.00 TIP3 O +ATOM 35950 H1 TIP3 3895 15.373 -30.701 40.698 1.00 0.00 TIP3 H +ATOM 35951 H2 TIP3 3895 15.827 -30.267 42.064 1.00 0.00 TIP3 H +ATOM 35952 OH2 TIP3 3896 14.400 -33.732 39.935 1.00 0.00 TIP3 O +ATOM 35953 H1 TIP3 3896 14.426 -33.130 39.186 1.00 0.00 TIP3 H +ATOM 35954 H2 TIP3 3896 14.128 -34.583 39.507 1.00 0.00 TIP3 H +ATOM 35955 OH2 TIP3 3897 13.478 -32.349 45.663 1.00 0.00 TIP3 O +ATOM 35956 H1 TIP3 3897 13.367 -33.303 45.535 1.00 0.00 TIP3 H +ATOM 35957 H2 TIP3 3897 13.203 -32.229 46.585 1.00 0.00 TIP3 H +ATOM 35958 OH2 TIP3 3898 -1.517 -30.477 49.691 1.00 0.00 TIP3 O +ATOM 35959 H1 TIP3 3898 -1.373 -30.281 48.743 1.00 0.00 TIP3 H +ATOM 35960 H2 TIP3 3898 -0.579 -30.424 49.964 1.00 0.00 TIP3 H +ATOM 35961 OH2 TIP3 3899 14.367 -30.370 55.299 1.00 0.00 TIP3 O +ATOM 35962 H1 TIP3 3899 14.971 -31.138 55.425 1.00 0.00 TIP3 H +ATOM 35963 H2 TIP3 3899 14.993 -29.605 55.298 1.00 0.00 TIP3 H +ATOM 35964 OH2 TIP3 3900 15.839 -32.525 55.890 1.00 0.00 TIP3 O +ATOM 35965 H1 TIP3 3900 14.956 -32.928 55.813 1.00 0.00 TIP3 H +ATOM 35966 H2 TIP3 3900 16.418 -33.308 55.899 1.00 0.00 TIP3 H +ATOM 35967 OH2 TIP3 3901 13.545 -36.134 39.296 1.00 0.00 TIP3 O +ATOM 35968 H1 TIP3 3901 14.170 -36.752 39.727 1.00 0.00 TIP3 H +ATOM 35969 H2 TIP3 3901 12.790 -36.712 39.092 1.00 0.00 TIP3 H +ATOM 35970 OH2 TIP3 3902 13.105 -34.764 44.023 1.00 0.00 TIP3 O +ATOM 35971 H1 TIP3 3902 13.421 -35.679 44.195 1.00 0.00 TIP3 H +ATOM 35972 H2 TIP3 3902 13.932 -34.360 43.723 1.00 0.00 TIP3 H +ATOM 35973 OH2 TIP3 3903 13.749 -34.011 49.517 1.00 0.00 TIP3 O +ATOM 35974 H1 TIP3 3903 14.738 -34.072 49.495 1.00 0.00 TIP3 H +ATOM 35975 H2 TIP3 3903 13.622 -34.225 50.459 1.00 0.00 TIP3 H +ATOM 35976 OH2 TIP3 3904 13.831 -33.488 52.310 1.00 0.00 TIP3 O +ATOM 35977 H1 TIP3 3904 12.941 -33.187 52.594 1.00 0.00 TIP3 H +ATOM 35978 H2 TIP3 3904 14.286 -32.649 52.062 1.00 0.00 TIP3 H +ATOM 35979 OH2 TIP3 3905 -1.875 -35.047 55.752 1.00 0.00 TIP3 O +ATOM 35980 H1 TIP3 3905 -0.957 -35.250 56.060 1.00 0.00 TIP3 H +ATOM 35981 H2 TIP3 3905 -2.360 -35.809 56.111 1.00 0.00 TIP3 H +ATOM 35982 OH2 TIP3 3906 16.367 -39.461 57.696 1.00 0.00 TIP3 O +ATOM 35983 H1 TIP3 3906 16.322 -40.187 57.059 1.00 0.00 TIP3 H +ATOM 35984 H2 TIP3 3906 16.273 -38.688 57.110 1.00 0.00 TIP3 H +ATOM 35985 OH2 TIP3 3907 13.855 -37.470 44.066 1.00 0.00 TIP3 O +ATOM 35986 H1 TIP3 3907 14.107 -37.898 44.917 1.00 0.00 TIP3 H +ATOM 35987 H2 TIP3 3907 13.268 -38.140 43.655 1.00 0.00 TIP3 H +ATOM 35988 OH2 TIP3 3908 -0.680 -36.716 48.651 1.00 0.00 TIP3 O +ATOM 35989 H1 TIP3 3908 -0.249 -37.494 49.036 1.00 0.00 TIP3 H +ATOM 35990 H2 TIP3 3908 -0.147 -35.989 49.017 1.00 0.00 TIP3 H +ATOM 35991 OH2 TIP3 3909 -2.389 -33.698 49.687 1.00 0.00 TIP3 O +ATOM 35992 H1 TIP3 3909 -1.801 -33.919 48.936 1.00 0.00 TIP3 H +ATOM 35993 H2 TIP3 3909 -1.951 -32.878 49.982 1.00 0.00 TIP3 H +ATOM 35994 OH2 TIP3 3910 15.690 -37.458 55.986 1.00 0.00 TIP3 O +ATOM 35995 H1 TIP3 3910 14.790 -37.071 55.989 1.00 0.00 TIP3 H +ATOM 35996 H2 TIP3 3910 15.611 -37.884 55.113 1.00 0.00 TIP3 H +ATOM 35997 OH2 TIP3 3911 15.671 -37.423 40.723 1.00 0.00 TIP3 O +ATOM 35998 H1 TIP3 3911 16.017 -38.131 40.136 1.00 0.00 TIP3 H +ATOM 35999 H2 TIP3 3911 16.379 -36.770 40.690 1.00 0.00 TIP3 H +ATOM 36000 OH2 TIP3 3912 -2.006 -37.393 43.894 1.00 0.00 TIP3 O +ATOM 36001 H1 TIP3 3912 -2.946 -37.261 43.694 1.00 0.00 TIP3 H +ATOM 36002 H2 TIP3 3912 -1.617 -36.955 43.114 1.00 0.00 TIP3 H +ATOM 36003 OH2 TIP3 3913 12.721 -22.512 45.804 1.00 0.00 TIP3 O +ATOM 36004 H1 TIP3 3913 13.385 -22.709 45.105 1.00 0.00 TIP3 H +ATOM 36005 H2 TIP3 3913 13.218 -21.878 46.347 1.00 0.00 TIP3 H +ATOM 36006 OH2 TIP3 3914 -1.875 -38.423 51.961 1.00 0.00 TIP3 O +ATOM 36007 H1 TIP3 3914 -2.408 -38.684 52.712 1.00 0.00 TIP3 H +ATOM 36008 H2 TIP3 3914 -2.509 -37.938 51.389 1.00 0.00 TIP3 H +ATOM 36009 OH2 TIP3 3915 0.177 -25.699 56.256 1.00 0.00 TIP3 O +ATOM 36010 H1 TIP3 3915 -0.572 -25.254 55.809 1.00 0.00 TIP3 H +ATOM 36011 H2 TIP3 3915 -0.090 -25.581 57.165 1.00 0.00 TIP3 H +ATOM 36012 OH2 TIP3 3916 3.093 -24.445 52.586 1.00 0.00 TIP3 O +ATOM 36013 H1 TIP3 3916 2.678 -23.647 52.222 1.00 0.00 TIP3 H +ATOM 36014 H2 TIP3 3916 3.899 -24.468 52.037 1.00 0.00 TIP3 H +ATOM 36015 OH2 TIP3 3917 7.345 -23.196 55.375 1.00 0.00 TIP3 O +ATOM 36016 H1 TIP3 3917 7.498 -23.478 56.313 1.00 0.00 TIP3 H +ATOM 36017 H2 TIP3 3917 8.242 -22.825 55.179 1.00 0.00 TIP3 H +ATOM 36018 OH2 TIP3 3918 9.469 -21.751 54.575 1.00 0.00 TIP3 O +ATOM 36019 H1 TIP3 3918 10.242 -22.361 54.504 1.00 0.00 TIP3 H +ATOM 36020 H2 TIP3 3918 9.886 -21.391 55.397 1.00 0.00 TIP3 H +ATOM 36021 OH2 TIP3 3919 14.408 -38.887 53.948 1.00 0.00 TIP3 O +ATOM 36022 H1 TIP3 3919 13.611 -38.624 53.458 1.00 0.00 TIP3 H +ATOM 36023 H2 TIP3 3919 14.483 -39.829 53.743 1.00 0.00 TIP3 H +ATOM 36024 OH2 TIP3 3920 0.491 -21.308 52.504 1.00 0.00 TIP3 O +ATOM 36025 H1 TIP3 3920 -0.256 -20.819 52.121 1.00 0.00 TIP3 H +ATOM 36026 H2 TIP3 3920 0.146 -21.464 53.401 1.00 0.00 TIP3 H +ATOM 36027 OH2 TIP3 3921 2.922 -21.745 51.559 1.00 0.00 TIP3 O +ATOM 36028 H1 TIP3 3921 2.023 -21.568 51.943 1.00 0.00 TIP3 H +ATOM 36029 H2 TIP3 3921 2.894 -21.149 50.786 1.00 0.00 TIP3 H +ATOM 36030 OH2 TIP3 3922 7.671 -21.834 50.757 1.00 0.00 TIP3 O +ATOM 36031 H1 TIP3 3922 7.175 -21.301 50.103 1.00 0.00 TIP3 H +ATOM 36032 H2 TIP3 3922 7.785 -21.164 51.476 1.00 0.00 TIP3 H +ATOM 36033 OH2 TIP3 3923 9.948 -23.051 51.652 1.00 0.00 TIP3 O +ATOM 36034 H1 TIP3 3923 9.071 -22.690 51.442 1.00 0.00 TIP3 H +ATOM 36035 H2 TIP3 3923 10.424 -22.227 51.863 1.00 0.00 TIP3 H +ATOM 36036 OH2 TIP3 3924 12.420 -21.453 51.945 1.00 0.00 TIP3 O +ATOM 36037 H1 TIP3 3924 12.486 -20.487 51.756 1.00 0.00 TIP3 H +ATOM 36038 H2 TIP3 3924 12.786 -21.849 51.148 1.00 0.00 TIP3 H +ATOM 36039 OH2 TIP3 3925 -0.010 -22.621 49.485 1.00 0.00 TIP3 O +ATOM 36040 H1 TIP3 3925 -0.149 -23.155 50.300 1.00 0.00 TIP3 H +ATOM 36041 H2 TIP3 3925 0.749 -23.087 49.069 1.00 0.00 TIP3 H +ATOM 36042 OH2 TIP3 3926 2.034 -23.938 48.116 1.00 0.00 TIP3 O +ATOM 36043 H1 TIP3 3926 1.869 -24.870 48.379 1.00 0.00 TIP3 H +ATOM 36044 H2 TIP3 3926 2.884 -23.776 48.569 1.00 0.00 TIP3 H +ATOM 36045 OH2 TIP3 3927 4.629 -23.456 48.999 1.00 0.00 TIP3 O +ATOM 36046 H1 TIP3 3927 4.749 -24.378 48.705 1.00 0.00 TIP3 H +ATOM 36047 H2 TIP3 3927 4.664 -23.550 49.958 1.00 0.00 TIP3 H +ATOM 36048 OH2 TIP3 3928 7.986 -37.746 48.050 1.00 0.00 TIP3 O +ATOM 36049 H1 TIP3 3928 7.428 -38.422 48.464 1.00 0.00 TIP3 H +ATOM 36050 H2 TIP3 3928 8.680 -38.286 47.641 1.00 0.00 TIP3 H +ATOM 36051 OH2 TIP3 3929 13.256 -39.136 48.463 1.00 0.00 TIP3 O +ATOM 36052 H1 TIP3 3929 13.900 -39.024 47.716 1.00 0.00 TIP3 H +ATOM 36053 H2 TIP3 3929 12.401 -39.360 48.050 1.00 0.00 TIP3 H +ATOM 36054 OH2 TIP3 3930 14.839 -38.508 46.377 1.00 0.00 TIP3 O +ATOM 36055 H1 TIP3 3930 15.541 -39.125 46.126 1.00 0.00 TIP3 H +ATOM 36056 H2 TIP3 3930 15.386 -37.731 46.640 1.00 0.00 TIP3 H +ATOM 36057 OH2 TIP3 3931 0.340 -39.254 46.016 1.00 0.00 TIP3 O +ATOM 36058 H1 TIP3 3931 -0.485 -39.327 45.497 1.00 0.00 TIP3 H +ATOM 36059 H2 TIP3 3931 0.608 -40.184 46.088 1.00 0.00 TIP3 H +ATOM 36060 OH2 TIP3 3932 -0.400 -38.531 41.974 1.00 0.00 TIP3 O +ATOM 36061 H1 TIP3 3932 -0.397 -38.556 41.002 1.00 0.00 TIP3 H +ATOM 36062 H2 TIP3 3932 -1.333 -38.648 42.198 1.00 0.00 TIP3 H +ATOM 36063 OH2 TIP3 3933 4.793 -38.768 45.639 1.00 0.00 TIP3 O +ATOM 36064 H1 TIP3 3933 5.760 -38.665 45.508 1.00 0.00 TIP3 H +ATOM 36065 H2 TIP3 3933 4.901 -39.309 46.434 1.00 0.00 TIP3 H +ATOM 36066 OH2 TIP3 3934 10.490 -39.163 47.507 1.00 0.00 TIP3 O +ATOM 36067 H1 TIP3 3934 10.513 -39.039 46.544 1.00 0.00 TIP3 H +ATOM 36068 H2 TIP3 3934 10.382 -40.120 47.600 1.00 0.00 TIP3 H +ATOM 36069 OH2 TIP3 3935 11.885 -39.197 43.191 1.00 0.00 TIP3 O +ATOM 36070 H1 TIP3 3935 11.127 -38.642 42.943 1.00 0.00 TIP3 H +ATOM 36071 H2 TIP3 3935 11.547 -40.099 43.207 1.00 0.00 TIP3 H +ATOM 36072 OH2 TIP3 3936 -1.115 -23.351 43.245 1.00 0.00 TIP3 O +ATOM 36073 H1 TIP3 3936 -1.357 -23.466 42.302 1.00 0.00 TIP3 H +ATOM 36074 H2 TIP3 3936 -0.745 -22.471 43.055 1.00 0.00 TIP3 H +ATOM 36075 OH2 TIP3 3937 1.062 -37.530 40.075 1.00 0.00 TIP3 O +ATOM 36076 H1 TIP3 3937 1.635 -38.200 39.659 1.00 0.00 TIP3 H +ATOM 36077 H2 TIP3 3937 1.559 -37.338 40.904 1.00 0.00 TIP3 H +ATOM 36078 OH2 TIP3 3938 5.848 -37.332 42.766 1.00 0.00 TIP3 O +ATOM 36079 H1 TIP3 3938 6.378 -37.849 43.390 1.00 0.00 TIP3 H +ATOM 36080 H2 TIP3 3938 6.125 -36.433 43.069 1.00 0.00 TIP3 H +ATOM 36081 OH2 TIP3 3939 8.009 -22.153 41.051 1.00 0.00 TIP3 O +ATOM 36082 H1 TIP3 3939 8.914 -21.936 40.785 1.00 0.00 TIP3 H +ATOM 36083 H2 TIP3 3939 7.761 -22.704 40.279 1.00 0.00 TIP3 H +ATOM 36084 OH2 TIP3 3940 14.550 -22.719 43.851 1.00 0.00 TIP3 O +ATOM 36085 H1 TIP3 3940 14.542 -23.476 43.231 1.00 0.00 TIP3 H +ATOM 36086 H2 TIP3 3940 14.603 -21.961 43.222 1.00 0.00 TIP3 H +ATOM 36087 OH2 TIP3 3941 0.257 -38.674 55.354 1.00 0.00 TIP3 O +ATOM 36088 H1 TIP3 3941 -0.098 -39.453 55.828 1.00 0.00 TIP3 H +ATOM 36089 H2 TIP3 3941 1.152 -38.732 55.761 1.00 0.00 TIP3 H +ATOM 36090 OH2 TIP3 3942 2.079 -38.981 57.267 1.00 0.00 TIP3 O +ATOM 36091 H1 TIP3 3942 2.943 -39.229 56.900 1.00 0.00 TIP3 H +ATOM 36092 H2 TIP3 3942 1.681 -39.881 57.354 1.00 0.00 TIP3 H +ATOM 36093 OH2 TIP3 3943 1.686 -22.164 39.519 1.00 0.00 TIP3 O +ATOM 36094 H1 TIP3 3943 0.926 -22.169 40.120 1.00 0.00 TIP3 H +ATOM 36095 H2 TIP3 3943 1.926 -23.098 39.656 1.00 0.00 TIP3 H +ATOM 36096 OH2 TIP3 3944 10.809 40.584 57.311 1.00 0.00 TIP3 O +ATOM 36097 H1 TIP3 3944 10.751 39.814 57.896 1.00 0.00 TIP3 H +ATOM 36098 H2 TIP3 3944 11.588 40.311 56.798 1.00 0.00 TIP3 H +ATOM 36099 OH2 TIP3 3945 14.021 -23.946 55.606 1.00 0.00 TIP3 O +ATOM 36100 H1 TIP3 3945 13.084 -24.072 55.330 1.00 0.00 TIP3 H +ATOM 36101 H2 TIP3 3945 13.830 -23.086 56.055 1.00 0.00 TIP3 H +ATOM 36102 OH2 TIP3 3946 28.410 -30.019 45.760 1.00 0.00 TIP3 O +ATOM 36103 H1 TIP3 3946 28.280 -29.049 45.765 1.00 0.00 TIP3 H +ATOM 36104 H2 TIP3 3946 27.637 -30.305 45.240 1.00 0.00 TIP3 H +ATOM 36105 OH2 TIP3 3947 27.238 -30.832 49.302 1.00 0.00 TIP3 O +ATOM 36106 H1 TIP3 3947 27.224 -31.435 50.060 1.00 0.00 TIP3 H +ATOM 36107 H2 TIP3 3947 26.811 -31.352 48.602 1.00 0.00 TIP3 H +ATOM 36108 OH2 TIP3 3948 19.722 -31.159 50.783 1.00 0.00 TIP3 O +ATOM 36109 H1 TIP3 3948 19.638 -31.777 51.550 1.00 0.00 TIP3 H +ATOM 36110 H2 TIP3 3948 20.268 -30.485 51.228 1.00 0.00 TIP3 H +ATOM 36111 OH2 TIP3 3949 30.982 -27.952 48.184 1.00 0.00 TIP3 O +ATOM 36112 H1 TIP3 3949 30.214 -28.496 48.387 1.00 0.00 TIP3 H +ATOM 36113 H2 TIP3 3949 30.771 -27.081 48.558 1.00 0.00 TIP3 H +ATOM 36114 OH2 TIP3 3950 20.487 -26.657 49.260 1.00 0.00 TIP3 O +ATOM 36115 H1 TIP3 3950 20.229 -27.572 49.057 1.00 0.00 TIP3 H +ATOM 36116 H2 TIP3 3950 21.442 -26.781 49.405 1.00 0.00 TIP3 H +ATOM 36117 OH2 TIP3 3951 17.108 -33.176 44.940 1.00 0.00 TIP3 O +ATOM 36118 H1 TIP3 3951 16.723 -32.306 44.772 1.00 0.00 TIP3 H +ATOM 36119 H2 TIP3 3951 16.618 -33.721 44.300 1.00 0.00 TIP3 H +ATOM 36120 OH2 TIP3 3952 17.932 -30.829 47.089 1.00 0.00 TIP3 O +ATOM 36121 H1 TIP3 3952 18.081 -31.749 47.390 1.00 0.00 TIP3 H +ATOM 36122 H2 TIP3 3952 18.493 -30.780 46.298 1.00 0.00 TIP3 H +ATOM 36123 OH2 TIP3 3953 28.022 -22.713 47.851 1.00 0.00 TIP3 O +ATOM 36124 H1 TIP3 3953 28.696 -23.373 47.566 1.00 0.00 TIP3 H +ATOM 36125 H2 TIP3 3953 27.788 -23.069 48.711 1.00 0.00 TIP3 H +ATOM 36126 OH2 TIP3 3954 25.599 -28.414 49.866 1.00 0.00 TIP3 O +ATOM 36127 H1 TIP3 3954 25.927 -29.014 49.176 1.00 0.00 TIP3 H +ATOM 36128 H2 TIP3 3954 26.435 -28.244 50.337 1.00 0.00 TIP3 H +ATOM 36129 OH2 TIP3 3955 34.214 -36.813 50.484 1.00 0.00 TIP3 O +ATOM 36130 H1 TIP3 3955 34.350 -36.177 51.226 1.00 0.00 TIP3 H +ATOM 36131 H2 TIP3 3955 34.765 -36.387 49.804 1.00 0.00 TIP3 H +ATOM 36132 OH2 TIP3 3956 28.768 -33.951 50.159 1.00 0.00 TIP3 O +ATOM 36133 H1 TIP3 3956 28.961 -34.912 50.156 1.00 0.00 TIP3 H +ATOM 36134 H2 TIP3 3956 28.672 -33.806 49.199 1.00 0.00 TIP3 H +ATOM 36135 OH2 TIP3 3957 21.853 -35.875 47.321 1.00 0.00 TIP3 O +ATOM 36136 H1 TIP3 3957 22.044 -35.093 46.770 1.00 0.00 TIP3 H +ATOM 36137 H2 TIP3 3957 21.481 -36.489 46.649 1.00 0.00 TIP3 H +ATOM 36138 OH2 TIP3 3958 29.652 -35.803 45.670 1.00 0.00 TIP3 O +ATOM 36139 H1 TIP3 3958 30.248 -36.098 46.396 1.00 0.00 TIP3 H +ATOM 36140 H2 TIP3 3958 30.226 -35.160 45.225 1.00 0.00 TIP3 H +ATOM 36141 OH2 TIP3 3959 18.595 -33.375 48.056 1.00 0.00 TIP3 O +ATOM 36142 H1 TIP3 3959 19.058 -34.109 48.521 1.00 0.00 TIP3 H +ATOM 36143 H2 TIP3 3959 18.538 -33.775 47.161 1.00 0.00 TIP3 H +ATOM 36144 OH2 TIP3 3960 23.538 -31.940 47.483 1.00 0.00 TIP3 O +ATOM 36145 H1 TIP3 3960 24.343 -32.431 47.756 1.00 0.00 TIP3 H +ATOM 36146 H2 TIP3 3960 23.210 -32.551 46.793 1.00 0.00 TIP3 H +ATOM 36147 OH2 TIP3 3961 34.645 -35.336 52.765 1.00 0.00 TIP3 O +ATOM 36148 H1 TIP3 3961 34.008 -34.598 52.629 1.00 0.00 TIP3 H +ATOM 36149 H2 TIP3 3961 34.652 -35.415 53.730 1.00 0.00 TIP3 H +ATOM 36150 OH2 TIP3 3962 20.841 -36.869 51.361 1.00 0.00 TIP3 O +ATOM 36151 H1 TIP3 3962 20.451 -36.415 50.586 1.00 0.00 TIP3 H +ATOM 36152 H2 TIP3 3962 20.126 -36.708 52.039 1.00 0.00 TIP3 H +ATOM 36153 OH2 TIP3 3963 28.158 -27.459 44.881 1.00 0.00 TIP3 O +ATOM 36154 H1 TIP3 3963 27.832 -27.730 44.005 1.00 0.00 TIP3 H +ATOM 36155 H2 TIP3 3963 27.764 -26.555 44.965 1.00 0.00 TIP3 H +ATOM 36156 OH2 TIP3 3964 23.283 -29.264 51.538 1.00 0.00 TIP3 O +ATOM 36157 H1 TIP3 3964 22.641 -28.604 51.873 1.00 0.00 TIP3 H +ATOM 36158 H2 TIP3 3964 24.026 -28.685 51.295 1.00 0.00 TIP3 H +ATOM 36159 OH2 TIP3 3965 31.436 -36.336 47.677 1.00 0.00 TIP3 O +ATOM 36160 H1 TIP3 3965 31.245 -37.177 48.130 1.00 0.00 TIP3 H +ATOM 36161 H2 TIP3 3965 32.141 -35.993 48.249 1.00 0.00 TIP3 H +ATOM 36162 OH2 TIP3 3966 20.439 -34.875 49.367 1.00 0.00 TIP3 O +ATOM 36163 H1 TIP3 3966 21.211 -34.470 49.809 1.00 0.00 TIP3 H +ATOM 36164 H2 TIP3 3966 20.831 -35.488 48.686 1.00 0.00 TIP3 H +ATOM 36165 OH2 TIP3 3967 21.857 -27.246 52.363 1.00 0.00 TIP3 O +ATOM 36166 H1 TIP3 3967 21.678 -26.346 52.040 1.00 0.00 TIP3 H +ATOM 36167 H2 TIP3 3967 20.979 -27.465 52.782 1.00 0.00 TIP3 H +ATOM 36168 OH2 TIP3 3968 17.772 -27.713 43.217 1.00 0.00 TIP3 O +ATOM 36169 H1 TIP3 3968 17.621 -27.351 42.321 1.00 0.00 TIP3 H +ATOM 36170 H2 TIP3 3968 17.953 -26.898 43.720 1.00 0.00 TIP3 H +ATOM 36171 OH2 TIP3 3969 31.447 -25.925 50.010 1.00 0.00 TIP3 O +ATOM 36172 H1 TIP3 3969 30.479 -25.837 50.148 1.00 0.00 TIP3 H +ATOM 36173 H2 TIP3 3969 31.690 -25.004 49.798 1.00 0.00 TIP3 H +ATOM 36174 OH2 TIP3 3970 31.805 -37.689 51.510 1.00 0.00 TIP3 O +ATOM 36175 H1 TIP3 3970 31.041 -37.184 51.206 1.00 0.00 TIP3 H +ATOM 36176 H2 TIP3 3970 32.477 -37.424 50.846 1.00 0.00 TIP3 H +ATOM 36177 OH2 TIP3 3971 24.763 -39.569 48.883 1.00 0.00 TIP3 O +ATOM 36178 H1 TIP3 3971 24.753 -40.534 48.945 1.00 0.00 TIP3 H +ATOM 36179 H2 TIP3 3971 23.837 -39.306 48.972 1.00 0.00 TIP3 H +ATOM 36180 OH2 TIP3 3972 29.729 -24.226 46.579 1.00 0.00 TIP3 O +ATOM 36181 H1 TIP3 3972 30.099 -24.889 45.980 1.00 0.00 TIP3 H +ATOM 36182 H2 TIP3 3972 30.175 -23.426 46.214 1.00 0.00 TIP3 H +ATOM 36183 OH2 TIP3 3973 30.962 -26.190 44.978 1.00 0.00 TIP3 O +ATOM 36184 H1 TIP3 3973 30.545 -26.826 44.362 1.00 0.00 TIP3 H +ATOM 36185 H2 TIP3 3973 30.788 -26.493 45.869 1.00 0.00 TIP3 H +ATOM 36186 OH2 TIP3 3974 32.530 -27.682 53.607 1.00 0.00 TIP3 O +ATOM 36187 H1 TIP3 3974 32.634 -28.372 52.914 1.00 0.00 TIP3 H +ATOM 36188 H2 TIP3 3974 32.775 -26.872 53.118 1.00 0.00 TIP3 H +ATOM 36189 OH2 TIP3 3975 27.029 -30.826 43.333 1.00 0.00 TIP3 O +ATOM 36190 H1 TIP3 3975 26.353 -30.222 42.972 1.00 0.00 TIP3 H +ATOM 36191 H2 TIP3 3975 27.724 -30.756 42.655 1.00 0.00 TIP3 H +ATOM 36192 OH2 TIP3 3976 27.129 -32.225 40.331 1.00 0.00 TIP3 O +ATOM 36193 H1 TIP3 3976 27.847 -32.207 40.988 1.00 0.00 TIP3 H +ATOM 36194 H2 TIP3 3976 27.408 -32.980 39.793 1.00 0.00 TIP3 H +ATOM 36195 OH2 TIP3 3977 34.460 -31.374 51.624 1.00 0.00 TIP3 O +ATOM 36196 H1 TIP3 3977 33.789 -30.658 51.633 1.00 0.00 TIP3 H +ATOM 36197 H2 TIP3 3977 34.973 -31.090 50.838 1.00 0.00 TIP3 H +ATOM 36198 OH2 TIP3 3978 30.593 -30.542 44.334 1.00 0.00 TIP3 O +ATOM 36199 H1 TIP3 3978 29.720 -30.481 44.794 1.00 0.00 TIP3 H +ATOM 36200 H2 TIP3 3978 31.011 -31.331 44.759 1.00 0.00 TIP3 H +ATOM 36201 OH2 TIP3 3979 30.420 -32.454 53.407 1.00 0.00 TIP3 O +ATOM 36202 H1 TIP3 3979 30.407 -31.618 53.900 1.00 0.00 TIP3 H +ATOM 36203 H2 TIP3 3979 29.802 -32.194 52.695 1.00 0.00 TIP3 H +ATOM 36204 OH2 TIP3 3980 22.037 -29.996 46.232 1.00 0.00 TIP3 O +ATOM 36205 H1 TIP3 3980 21.768 -30.312 45.333 1.00 0.00 TIP3 H +ATOM 36206 H2 TIP3 3980 22.756 -30.623 46.466 1.00 0.00 TIP3 H +ATOM 36207 OH2 TIP3 3981 23.375 -26.592 48.880 1.00 0.00 TIP3 O +ATOM 36208 H1 TIP3 3981 23.428 -27.029 48.019 1.00 0.00 TIP3 H +ATOM 36209 H2 TIP3 3981 24.185 -26.926 49.310 1.00 0.00 TIP3 H +ATOM 36210 OH2 TIP3 3982 22.713 -31.271 49.979 1.00 0.00 TIP3 O +ATOM 36211 H1 TIP3 3982 23.181 -31.057 49.149 1.00 0.00 TIP3 H +ATOM 36212 H2 TIP3 3982 22.972 -30.490 50.536 1.00 0.00 TIP3 H +ATOM 36213 OH2 TIP3 3983 28.858 -25.628 50.530 1.00 0.00 TIP3 O +ATOM 36214 H1 TIP3 3983 28.584 -24.979 51.191 1.00 0.00 TIP3 H +ATOM 36215 H2 TIP3 3983 28.628 -26.469 50.984 1.00 0.00 TIP3 H +ATOM 36216 OH2 TIP3 3984 23.395 -26.706 54.527 1.00 0.00 TIP3 O +ATOM 36217 H1 TIP3 3984 22.779 -26.154 55.039 1.00 0.00 TIP3 H +ATOM 36218 H2 TIP3 3984 22.786 -27.010 53.811 1.00 0.00 TIP3 H +ATOM 36219 OH2 TIP3 3985 29.352 -31.350 41.909 1.00 0.00 TIP3 O +ATOM 36220 H1 TIP3 3985 29.924 -31.243 42.693 1.00 0.00 TIP3 H +ATOM 36221 H2 TIP3 3985 29.857 -30.915 41.174 1.00 0.00 TIP3 H +ATOM 36222 OH2 TIP3 3986 20.321 -30.608 53.566 1.00 0.00 TIP3 O +ATOM 36223 H1 TIP3 3986 20.420 -30.001 54.323 1.00 0.00 TIP3 H +ATOM 36224 H2 TIP3 3986 19.352 -30.557 53.527 1.00 0.00 TIP3 H +ATOM 36225 OH2 TIP3 3987 27.112 -24.705 45.398 1.00 0.00 TIP3 O +ATOM 36226 H1 TIP3 3987 27.462 -24.357 46.226 1.00 0.00 TIP3 H +ATOM 36227 H2 TIP3 3987 26.545 -23.987 45.090 1.00 0.00 TIP3 H +ATOM 36228 OH2 TIP3 3988 21.589 -24.758 55.245 1.00 0.00 TIP3 O +ATOM 36229 H1 TIP3 3988 21.479 -24.859 54.274 1.00 0.00 TIP3 H +ATOM 36230 H2 TIP3 3988 20.661 -24.949 55.534 1.00 0.00 TIP3 H +ATOM 36231 OH2 TIP3 3989 33.160 -39.562 41.881 1.00 0.00 TIP3 O +ATOM 36232 H1 TIP3 3989 32.215 -39.584 42.122 1.00 0.00 TIP3 H +ATOM 36233 H2 TIP3 3989 33.266 -38.734 41.389 1.00 0.00 TIP3 H +ATOM 36234 OH2 TIP3 3990 21.005 -30.945 43.885 1.00 0.00 TIP3 O +ATOM 36235 H1 TIP3 3990 20.785 -30.179 43.306 1.00 0.00 TIP3 H +ATOM 36236 H2 TIP3 3990 20.438 -31.629 43.511 1.00 0.00 TIP3 H +ATOM 36237 OH2 TIP3 3991 34.205 -25.329 40.243 1.00 0.00 TIP3 O +ATOM 36238 H1 TIP3 3991 34.376 -24.373 40.324 1.00 0.00 TIP3 H +ATOM 36239 H2 TIP3 3991 35.116 -25.665 40.175 1.00 0.00 TIP3 H +ATOM 36240 OH2 TIP3 3992 17.121 -28.543 52.692 1.00 0.00 TIP3 O +ATOM 36241 H1 TIP3 3992 16.702 -28.624 51.842 1.00 0.00 TIP3 H +ATOM 36242 H2 TIP3 3992 17.266 -29.479 52.922 1.00 0.00 TIP3 H +ATOM 36243 OH2 TIP3 3993 16.955 -25.704 49.392 1.00 0.00 TIP3 O +ATOM 36244 H1 TIP3 3993 17.901 -25.896 49.515 1.00 0.00 TIP3 H +ATOM 36245 H2 TIP3 3993 16.849 -24.975 50.017 1.00 0.00 TIP3 H +ATOM 36246 OH2 TIP3 3994 35.187 -25.046 55.252 1.00 0.00 TIP3 O +ATOM 36247 H1 TIP3 3994 34.996 -25.984 55.090 1.00 0.00 TIP3 H +ATOM 36248 H2 TIP3 3994 34.281 -24.747 55.509 1.00 0.00 TIP3 H +ATOM 36249 OH2 TIP3 3995 26.090 -25.542 53.977 1.00 0.00 TIP3 O +ATOM 36250 H1 TIP3 3995 26.231 -24.726 54.502 1.00 0.00 TIP3 H +ATOM 36251 H2 TIP3 3995 25.260 -25.949 54.283 1.00 0.00 TIP3 H +ATOM 36252 OH2 TIP3 3996 26.576 -21.794 43.787 1.00 0.00 TIP3 O +ATOM 36253 H1 TIP3 3996 26.442 -21.843 42.823 1.00 0.00 TIP3 H +ATOM 36254 H2 TIP3 3996 26.564 -20.837 43.972 1.00 0.00 TIP3 H +ATOM 36255 OH2 TIP3 3997 20.220 -22.892 45.630 1.00 0.00 TIP3 O +ATOM 36256 H1 TIP3 3997 20.367 -23.284 46.520 1.00 0.00 TIP3 H +ATOM 36257 H2 TIP3 3997 19.360 -23.281 45.395 1.00 0.00 TIP3 H +ATOM 36258 OH2 TIP3 3998 29.527 -22.577 40.811 1.00 0.00 TIP3 O +ATOM 36259 H1 TIP3 3998 30.083 -23.269 40.365 1.00 0.00 TIP3 H +ATOM 36260 H2 TIP3 3998 29.658 -22.828 41.745 1.00 0.00 TIP3 H +ATOM 36261 OH2 TIP3 3999 29.300 -22.612 43.554 1.00 0.00 TIP3 O +ATOM 36262 H1 TIP3 3999 28.336 -22.532 43.707 1.00 0.00 TIP3 H +ATOM 36263 H2 TIP3 3999 29.519 -23.357 44.126 1.00 0.00 TIP3 H +ATOM 36264 OH2 TIP3 4000 32.289 -33.561 55.631 1.00 0.00 TIP3 O +ATOM 36265 H1 TIP3 4000 31.794 -33.124 54.918 1.00 0.00 TIP3 H +ATOM 36266 H2 TIP3 4000 32.267 -34.489 55.340 1.00 0.00 TIP3 H +ATOM 36267 OH2 TIP3 4001 19.632 -27.630 53.602 1.00 0.00 TIP3 O +ATOM 36268 H1 TIP3 4001 19.680 -27.576 54.580 1.00 0.00 TIP3 H +ATOM 36269 H2 TIP3 4001 18.679 -27.446 53.436 1.00 0.00 TIP3 H +ATOM 36270 OH2 TIP3 4002 22.191 -38.449 49.233 1.00 0.00 TIP3 O +ATOM 36271 H1 TIP3 4002 21.278 -38.749 48.956 1.00 0.00 TIP3 H +ATOM 36272 H2 TIP3 4002 21.921 -37.672 49.734 1.00 0.00 TIP3 H +ATOM 36273 OH2 TIP3 4003 26.765 -38.730 53.212 1.00 0.00 TIP3 O +ATOM 36274 H1 TIP3 4003 27.254 -39.495 53.547 1.00 0.00 TIP3 H +ATOM 36275 H2 TIP3 4003 25.883 -39.131 53.045 1.00 0.00 TIP3 H +ATOM 36276 OH2 TIP3 4004 30.034 -35.259 53.844 1.00 0.00 TIP3 O +ATOM 36277 H1 TIP3 4004 29.451 -35.418 54.622 1.00 0.00 TIP3 H +ATOM 36278 H2 TIP3 4004 29.907 -34.322 53.618 1.00 0.00 TIP3 H +ATOM 36279 OH2 TIP3 4005 30.811 -30.351 39.833 1.00 0.00 TIP3 O +ATOM 36280 H1 TIP3 4005 30.753 -30.508 38.866 1.00 0.00 TIP3 H +ATOM 36281 H2 TIP3 4005 31.671 -29.895 39.844 1.00 0.00 TIP3 H +ATOM 36282 OH2 TIP3 4006 26.441 -36.491 40.294 1.00 0.00 TIP3 O +ATOM 36283 H1 TIP3 4006 26.069 -36.563 41.186 1.00 0.00 TIP3 H +ATOM 36284 H2 TIP3 4006 26.043 -37.294 39.902 1.00 0.00 TIP3 H +ATOM 36285 OH2 TIP3 4007 22.216 -33.747 50.880 1.00 0.00 TIP3 O +ATOM 36286 H1 TIP3 4007 21.499 -33.690 51.551 1.00 0.00 TIP3 H +ATOM 36287 H2 TIP3 4007 22.369 -32.808 50.646 1.00 0.00 TIP3 H +ATOM 36288 OH2 TIP3 4008 22.163 -33.620 45.743 1.00 0.00 TIP3 O +ATOM 36289 H1 TIP3 4008 21.238 -33.898 45.569 1.00 0.00 TIP3 H +ATOM 36290 H2 TIP3 4008 22.561 -33.898 44.892 1.00 0.00 TIP3 H +ATOM 36291 OH2 TIP3 4009 27.721 -33.088 44.470 1.00 0.00 TIP3 O +ATOM 36292 H1 TIP3 4009 27.315 -32.283 44.075 1.00 0.00 TIP3 H +ATOM 36293 H2 TIP3 4009 28.388 -33.301 43.798 1.00 0.00 TIP3 H +ATOM 36294 OH2 TIP3 4010 26.738 -32.888 55.887 1.00 0.00 TIP3 O +ATOM 36295 H1 TIP3 4010 26.252 -33.697 56.183 1.00 0.00 TIP3 H +ATOM 36296 H2 TIP3 4010 27.581 -32.985 56.362 1.00 0.00 TIP3 H +ATOM 36297 OH2 TIP3 4011 28.775 -33.596 47.334 1.00 0.00 TIP3 O +ATOM 36298 H1 TIP3 4011 28.406 -33.088 46.594 1.00 0.00 TIP3 H +ATOM 36299 H2 TIP3 4011 28.837 -34.470 46.910 1.00 0.00 TIP3 H +ATOM 36300 OH2 TIP3 4012 19.825 -33.513 52.451 1.00 0.00 TIP3 O +ATOM 36301 H1 TIP3 4012 19.987 -33.107 53.323 1.00 0.00 TIP3 H +ATOM 36302 H2 TIP3 4012 19.369 -34.328 52.738 1.00 0.00 TIP3 H +ATOM 36303 OH2 TIP3 4013 23.164 -35.992 39.453 1.00 0.00 TIP3 O +ATOM 36304 H1 TIP3 4013 22.709 -36.544 40.114 1.00 0.00 TIP3 H +ATOM 36305 H2 TIP3 4013 22.441 -35.831 38.825 1.00 0.00 TIP3 H +ATOM 36306 OH2 TIP3 4014 16.520 -36.334 46.521 1.00 0.00 TIP3 O +ATOM 36307 H1 TIP3 4014 17.193 -36.482 47.205 1.00 0.00 TIP3 H +ATOM 36308 H2 TIP3 4014 16.932 -36.748 45.739 1.00 0.00 TIP3 H +ATOM 36309 OH2 TIP3 4015 17.733 -35.583 41.945 1.00 0.00 TIP3 O +ATOM 36310 H1 TIP3 4015 18.286 -35.092 41.304 1.00 0.00 TIP3 H +ATOM 36311 H2 TIP3 4015 17.053 -34.931 42.181 1.00 0.00 TIP3 H +ATOM 36312 OH2 TIP3 4016 27.897 -32.047 51.828 1.00 0.00 TIP3 O +ATOM 36313 H1 TIP3 4016 28.308 -32.748 51.271 1.00 0.00 TIP3 H +ATOM 36314 H2 TIP3 4016 27.432 -32.567 52.507 1.00 0.00 TIP3 H +ATOM 36315 OH2 TIP3 4017 24.754 -35.895 46.718 1.00 0.00 TIP3 O +ATOM 36316 H1 TIP3 4017 23.836 -36.143 46.933 1.00 0.00 TIP3 H +ATOM 36317 H2 TIP3 4017 25.227 -36.263 47.485 1.00 0.00 TIP3 H +ATOM 36318 OH2 TIP3 4018 19.558 -34.485 45.572 1.00 0.00 TIP3 O +ATOM 36319 H1 TIP3 4018 18.673 -34.381 45.164 1.00 0.00 TIP3 H +ATOM 36320 H2 TIP3 4018 19.828 -35.355 45.212 1.00 0.00 TIP3 H +ATOM 36321 OH2 TIP3 4019 23.180 -34.439 43.217 1.00 0.00 TIP3 O +ATOM 36322 H1 TIP3 4019 24.143 -34.365 43.345 1.00 0.00 TIP3 H +ATOM 36323 H2 TIP3 4019 22.941 -33.763 42.555 1.00 0.00 TIP3 H +ATOM 36324 OH2 TIP3 4020 29.156 -36.775 49.904 1.00 0.00 TIP3 O +ATOM 36325 H1 TIP3 4020 28.476 -36.774 50.610 1.00 0.00 TIP3 H +ATOM 36326 H2 TIP3 4020 28.686 -37.172 49.155 1.00 0.00 TIP3 H +ATOM 36327 OH2 TIP3 4021 21.908 -33.235 40.798 1.00 0.00 TIP3 O +ATOM 36328 H1 TIP3 4021 21.387 -33.693 40.115 1.00 0.00 TIP3 H +ATOM 36329 H2 TIP3 4021 22.724 -33.097 40.297 1.00 0.00 TIP3 H +ATOM 36330 OH2 TIP3 4022 32.362 -21.189 56.241 1.00 0.00 TIP3 O +ATOM 36331 H1 TIP3 4022 32.629 -20.790 55.395 1.00 0.00 TIP3 H +ATOM 36332 H2 TIP3 4022 33.062 -20.818 56.805 1.00 0.00 TIP3 H +ATOM 36333 OH2 TIP3 4023 20.042 -28.694 55.940 1.00 0.00 TIP3 O +ATOM 36334 H1 TIP3 4023 20.748 -28.479 56.555 1.00 0.00 TIP3 H +ATOM 36335 H2 TIP3 4023 19.254 -28.653 56.509 1.00 0.00 TIP3 H +ATOM 36336 OH2 TIP3 4024 25.954 -33.299 48.591 1.00 0.00 TIP3 O +ATOM 36337 H1 TIP3 4024 26.587 -33.797 48.058 1.00 0.00 TIP3 H +ATOM 36338 H2 TIP3 4024 25.868 -33.870 49.366 1.00 0.00 TIP3 H +ATOM 36339 OH2 TIP3 4025 20.932 -37.184 45.031 1.00 0.00 TIP3 O +ATOM 36340 H1 TIP3 4025 20.620 -38.100 45.103 1.00 0.00 TIP3 H +ATOM 36341 H2 TIP3 4025 21.763 -37.286 44.539 1.00 0.00 TIP3 H +ATOM 36342 OH2 TIP3 4026 24.614 -35.005 51.043 1.00 0.00 TIP3 O +ATOM 36343 H1 TIP3 4026 23.850 -34.405 51.116 1.00 0.00 TIP3 H +ATOM 36344 H2 TIP3 4026 25.248 -34.632 51.691 1.00 0.00 TIP3 H +ATOM 36345 OH2 TIP3 4027 25.248 -28.791 42.727 1.00 0.00 TIP3 O +ATOM 36346 H1 TIP3 4027 24.433 -29.225 42.377 1.00 0.00 TIP3 H +ATOM 36347 H2 TIP3 4027 24.984 -28.603 43.651 1.00 0.00 TIP3 H +ATOM 36348 OH2 TIP3 4028 32.488 -29.523 51.493 1.00 0.00 TIP3 O +ATOM 36349 H1 TIP3 4028 33.002 -29.028 50.826 1.00 0.00 TIP3 H +ATOM 36350 H2 TIP3 4028 31.604 -29.514 51.076 1.00 0.00 TIP3 H +ATOM 36351 OH2 TIP3 4029 29.033 -35.976 40.951 1.00 0.00 TIP3 O +ATOM 36352 H1 TIP3 4029 28.099 -35.778 40.737 1.00 0.00 TIP3 H +ATOM 36353 H2 TIP3 4029 29.408 -35.122 41.254 1.00 0.00 TIP3 H +ATOM 36354 OH2 TIP3 4030 26.675 -28.473 53.931 1.00 0.00 TIP3 O +ATOM 36355 H1 TIP3 4030 26.404 -28.928 54.738 1.00 0.00 TIP3 H +ATOM 36356 H2 TIP3 4030 26.461 -27.554 54.093 1.00 0.00 TIP3 H +ATOM 36357 OH2 TIP3 4031 29.803 -34.005 42.444 1.00 0.00 TIP3 O +ATOM 36358 H1 TIP3 4031 30.644 -34.148 42.933 1.00 0.00 TIP3 H +ATOM 36359 H2 TIP3 4031 29.940 -33.161 41.990 1.00 0.00 TIP3 H +ATOM 36360 OH2 TIP3 4032 20.312 -29.273 48.452 1.00 0.00 TIP3 O +ATOM 36361 H1 TIP3 4032 21.014 -29.371 47.769 1.00 0.00 TIP3 H +ATOM 36362 H2 TIP3 4032 20.428 -29.992 49.080 1.00 0.00 TIP3 H +ATOM 36363 OH2 TIP3 4033 27.312 -27.293 41.731 1.00 0.00 TIP3 O +ATOM 36364 H1 TIP3 4033 26.974 -26.447 42.094 1.00 0.00 TIP3 H +ATOM 36365 H2 TIP3 4033 26.597 -27.916 41.989 1.00 0.00 TIP3 H +ATOM 36366 OH2 TIP3 4034 17.363 -31.021 53.740 1.00 0.00 TIP3 O +ATOM 36367 H1 TIP3 4034 17.485 -31.403 54.632 1.00 0.00 TIP3 H +ATOM 36368 H2 TIP3 4034 16.715 -31.621 53.333 1.00 0.00 TIP3 H +ATOM 36369 OH2 TIP3 4035 24.356 -31.392 55.900 1.00 0.00 TIP3 O +ATOM 36370 H1 TIP3 4035 24.030 -31.769 55.071 1.00 0.00 TIP3 H +ATOM 36371 H2 TIP3 4035 25.269 -31.747 55.923 1.00 0.00 TIP3 H +ATOM 36372 OH2 TIP3 4036 29.049 -26.052 53.856 1.00 0.00 TIP3 O +ATOM 36373 H1 TIP3 4036 28.118 -25.867 53.688 1.00 0.00 TIP3 H +ATOM 36374 H2 TIP3 4036 29.062 -25.806 54.812 1.00 0.00 TIP3 H +ATOM 36375 OH2 TIP3 4037 34.697 -33.850 42.325 1.00 0.00 TIP3 O +ATOM 36376 H1 TIP3 4037 34.142 -34.125 41.569 1.00 0.00 TIP3 H +ATOM 36377 H2 TIP3 4037 34.792 -32.900 42.074 1.00 0.00 TIP3 H +ATOM 36378 OH2 TIP3 4038 34.708 -28.038 55.107 1.00 0.00 TIP3 O +ATOM 36379 H1 TIP3 4038 33.808 -27.818 54.769 1.00 0.00 TIP3 H +ATOM 36380 H2 TIP3 4038 35.218 -28.094 54.267 1.00 0.00 TIP3 H +ATOM 36381 OH2 TIP3 4039 33.004 -25.113 42.710 1.00 0.00 TIP3 O +ATOM 36382 H1 TIP3 4039 32.566 -25.940 42.906 1.00 0.00 TIP3 H +ATOM 36383 H2 TIP3 4039 33.325 -25.214 41.787 1.00 0.00 TIP3 H +ATOM 36384 OH2 TIP3 4040 30.188 -30.263 49.806 1.00 0.00 TIP3 O +ATOM 36385 H1 TIP3 4040 29.252 -30.485 49.701 1.00 0.00 TIP3 H +ATOM 36386 H2 TIP3 4040 30.632 -31.024 49.380 1.00 0.00 TIP3 H +ATOM 36387 OH2 TIP3 4041 22.739 -25.889 45.916 1.00 0.00 TIP3 O +ATOM 36388 H1 TIP3 4041 23.225 -25.077 45.699 1.00 0.00 TIP3 H +ATOM 36389 H2 TIP3 4041 21.861 -25.681 45.564 1.00 0.00 TIP3 H +ATOM 36390 OH2 TIP3 4042 18.517 -31.062 40.443 1.00 0.00 TIP3 O +ATOM 36391 H1 TIP3 4042 19.069 -30.399 40.892 1.00 0.00 TIP3 H +ATOM 36392 H2 TIP3 4042 17.609 -30.793 40.685 1.00 0.00 TIP3 H +ATOM 36393 OH2 TIP3 4043 24.119 -28.221 45.367 1.00 0.00 TIP3 O +ATOM 36394 H1 TIP3 4043 23.790 -27.310 45.483 1.00 0.00 TIP3 H +ATOM 36395 H2 TIP3 4043 23.448 -28.725 45.856 1.00 0.00 TIP3 H +ATOM 36396 OH2 TIP3 4044 24.587 -24.024 51.882 1.00 0.00 TIP3 O +ATOM 36397 H1 TIP3 4044 25.080 -23.272 51.518 1.00 0.00 TIP3 H +ATOM 36398 H2 TIP3 4044 25.274 -24.440 52.429 1.00 0.00 TIP3 H +ATOM 36399 OH2 TIP3 4045 22.823 -23.259 44.900 1.00 0.00 TIP3 O +ATOM 36400 H1 TIP3 4045 21.866 -23.112 45.072 1.00 0.00 TIP3 H +ATOM 36401 H2 TIP3 4045 23.203 -22.425 45.239 1.00 0.00 TIP3 H +ATOM 36402 OH2 TIP3 4046 28.048 -28.089 51.434 1.00 0.00 TIP3 O +ATOM 36403 H1 TIP3 4046 27.781 -28.252 52.366 1.00 0.00 TIP3 H +ATOM 36404 H2 TIP3 4046 28.718 -28.776 51.274 1.00 0.00 TIP3 H +ATOM 36405 OH2 TIP3 4047 30.480 -26.949 40.629 1.00 0.00 TIP3 O +ATOM 36406 H1 TIP3 4047 30.756 -27.502 41.374 1.00 0.00 TIP3 H +ATOM 36407 H2 TIP3 4047 29.537 -27.168 40.572 1.00 0.00 TIP3 H +ATOM 36408 OH2 TIP3 4048 30.944 -23.463 53.942 1.00 0.00 TIP3 O +ATOM 36409 H1 TIP3 4048 30.234 -23.947 53.483 1.00 0.00 TIP3 H +ATOM 36410 H2 TIP3 4048 31.130 -22.768 53.273 1.00 0.00 TIP3 H +ATOM 36411 OH2 TIP3 4049 34.765 -22.674 40.830 1.00 0.00 TIP3 O +ATOM 36412 H1 TIP3 4049 35.522 -22.084 40.548 1.00 0.00 TIP3 H +ATOM 36413 H2 TIP3 4049 34.152 -21.969 41.118 1.00 0.00 TIP3 H +ATOM 36414 OH2 TIP3 4050 19.055 -36.260 53.305 1.00 0.00 TIP3 O +ATOM 36415 H1 TIP3 4050 18.150 -35.896 53.280 1.00 0.00 TIP3 H +ATOM 36416 H2 TIP3 4050 18.867 -37.095 53.766 1.00 0.00 TIP3 H +ATOM 36417 OH2 TIP3 4051 31.225 -28.307 42.929 1.00 0.00 TIP3 O +ATOM 36418 H1 TIP3 4051 31.014 -29.207 43.256 1.00 0.00 TIP3 H +ATOM 36419 H2 TIP3 4051 32.202 -28.356 42.852 1.00 0.00 TIP3 H +ATOM 36420 OH2 TIP3 4052 18.882 -24.265 51.480 1.00 0.00 TIP3 O +ATOM 36421 H1 TIP3 4052 18.940 -25.233 51.576 1.00 0.00 TIP3 H +ATOM 36422 H2 TIP3 4052 18.827 -24.199 52.461 1.00 0.00 TIP3 H +ATOM 36423 OH2 TIP3 4053 24.575 -25.886 39.025 1.00 0.00 TIP3 O +ATOM 36424 H1 TIP3 4053 24.704 -26.650 38.446 1.00 0.00 TIP3 H +ATOM 36425 H2 TIP3 4053 24.113 -26.304 39.785 1.00 0.00 TIP3 H +ATOM 36426 OH2 TIP3 4054 23.302 -26.379 41.525 1.00 0.00 TIP3 O +ATOM 36427 H1 TIP3 4054 23.695 -26.891 42.244 1.00 0.00 TIP3 H +ATOM 36428 H2 TIP3 4054 23.457 -25.453 41.823 1.00 0.00 TIP3 H +ATOM 36429 OH2 TIP3 4055 19.918 -29.142 41.983 1.00 0.00 TIP3 O +ATOM 36430 H1 TIP3 4055 19.186 -28.731 42.478 1.00 0.00 TIP3 H +ATOM 36431 H2 TIP3 4055 20.412 -28.364 41.673 1.00 0.00 TIP3 H +ATOM 36432 OH2 TIP3 4056 27.732 -36.393 52.358 1.00 0.00 TIP3 O +ATOM 36433 H1 TIP3 4056 28.484 -36.381 52.960 1.00 0.00 TIP3 H +ATOM 36434 H2 TIP3 4056 27.353 -37.284 52.537 1.00 0.00 TIP3 H +ATOM 36435 OH2 TIP3 4057 28.557 -37.000 43.433 1.00 0.00 TIP3 O +ATOM 36436 H1 TIP3 4057 28.664 -36.491 42.600 1.00 0.00 TIP3 H +ATOM 36437 H2 TIP3 4057 29.013 -36.417 44.066 1.00 0.00 TIP3 H +ATOM 36438 OH2 TIP3 4058 26.157 -24.719 42.181 1.00 0.00 TIP3 O +ATOM 36439 H1 TIP3 4058 25.333 -24.196 42.255 1.00 0.00 TIP3 H +ATOM 36440 H2 TIP3 4058 26.699 -24.159 41.606 1.00 0.00 TIP3 H +ATOM 36441 OH2 TIP3 4059 25.718 -35.153 44.201 1.00 0.00 TIP3 O +ATOM 36442 H1 TIP3 4059 26.468 -34.539 44.268 1.00 0.00 TIP3 H +ATOM 36443 H2 TIP3 4059 25.419 -35.275 45.127 1.00 0.00 TIP3 H +ATOM 36444 OH2 TIP3 4060 26.291 -34.088 53.379 1.00 0.00 TIP3 O +ATOM 36445 H1 TIP3 4060 26.335 -33.582 54.214 1.00 0.00 TIP3 H +ATOM 36446 H2 TIP3 4060 26.919 -34.821 53.481 1.00 0.00 TIP3 H +ATOM 36447 OH2 TIP3 4061 26.559 -38.106 45.136 1.00 0.00 TIP3 O +ATOM 36448 H1 TIP3 4061 26.212 -37.440 45.745 1.00 0.00 TIP3 H +ATOM 36449 H2 TIP3 4061 27.226 -37.588 44.642 1.00 0.00 TIP3 H +ATOM 36450 OH2 TIP3 4062 23.598 -23.701 42.217 1.00 0.00 TIP3 O +ATOM 36451 H1 TIP3 4062 23.681 -22.896 41.651 1.00 0.00 TIP3 H +ATOM 36452 H2 TIP3 4062 23.288 -23.322 43.071 1.00 0.00 TIP3 H +ATOM 36453 OH2 TIP3 4063 22.176 -36.999 41.852 1.00 0.00 TIP3 O +ATOM 36454 H1 TIP3 4063 22.145 -36.083 42.184 1.00 0.00 TIP3 H +ATOM 36455 H2 TIP3 4063 23.130 -37.179 42.003 1.00 0.00 TIP3 H +ATOM 36456 OH2 TIP3 4064 32.431 -36.194 54.222 1.00 0.00 TIP3 O +ATOM 36457 H1 TIP3 4064 31.492 -35.920 54.093 1.00 0.00 TIP3 H +ATOM 36458 H2 TIP3 4064 32.703 -36.308 53.292 1.00 0.00 TIP3 H +ATOM 36459 OH2 TIP3 4065 31.035 -32.441 48.229 1.00 0.00 TIP3 O +ATOM 36460 H1 TIP3 4065 30.216 -32.913 47.967 1.00 0.00 TIP3 H +ATOM 36461 H2 TIP3 4065 31.519 -33.131 48.746 1.00 0.00 TIP3 H +ATOM 36462 OH2 TIP3 4066 20.437 -26.559 40.837 1.00 0.00 TIP3 O +ATOM 36463 H1 TIP3 4066 21.126 -25.957 41.159 1.00 0.00 TIP3 H +ATOM 36464 H2 TIP3 4066 20.956 -27.037 40.163 1.00 0.00 TIP3 H +ATOM 36465 OH2 TIP3 4067 18.761 -33.851 39.973 1.00 0.00 TIP3 O +ATOM 36466 H1 TIP3 4067 18.815 -32.906 40.202 1.00 0.00 TIP3 H +ATOM 36467 H2 TIP3 4067 17.875 -33.985 39.638 1.00 0.00 TIP3 H +ATOM 36468 OH2 TIP3 4068 32.093 -23.149 49.892 1.00 0.00 TIP3 O +ATOM 36469 H1 TIP3 4068 32.043 -22.484 49.179 1.00 0.00 TIP3 H +ATOM 36470 H2 TIP3 4068 33.062 -23.129 50.074 1.00 0.00 TIP3 H +ATOM 36471 OH2 TIP3 4069 19.705 -39.181 48.711 1.00 0.00 TIP3 O +ATOM 36472 H1 TIP3 4069 19.470 -38.980 47.765 1.00 0.00 TIP3 H +ATOM 36473 H2 TIP3 4069 18.914 -39.700 48.873 1.00 0.00 TIP3 H +ATOM 36474 OH2 TIP3 4070 18.484 -25.158 44.891 1.00 0.00 TIP3 O +ATOM 36475 H1 TIP3 4070 17.673 -24.652 44.748 1.00 0.00 TIP3 H +ATOM 36476 H2 TIP3 4070 19.013 -24.768 44.174 1.00 0.00 TIP3 H +ATOM 36477 OH2 TIP3 4071 17.708 -22.575 56.082 1.00 0.00 TIP3 O +ATOM 36478 H1 TIP3 4071 18.277 -22.641 56.874 1.00 0.00 TIP3 H +ATOM 36479 H2 TIP3 4071 17.328 -23.476 56.027 1.00 0.00 TIP3 H +ATOM 36480 OH2 TIP3 4072 22.350 -23.494 57.889 1.00 0.00 TIP3 O +ATOM 36481 H1 TIP3 4072 23.069 -24.079 58.186 1.00 0.00 TIP3 H +ATOM 36482 H2 TIP3 4072 22.034 -23.830 57.035 1.00 0.00 TIP3 H +ATOM 36483 OH2 TIP3 4073 26.528 -24.011 39.240 1.00 0.00 TIP3 O +ATOM 36484 H1 TIP3 4073 25.880 -24.739 39.347 1.00 0.00 TIP3 H +ATOM 36485 H2 TIP3 4073 27.270 -24.548 38.871 1.00 0.00 TIP3 H +ATOM 36486 OH2 TIP3 4074 29.042 -25.324 56.349 1.00 0.00 TIP3 O +ATOM 36487 H1 TIP3 4074 28.571 -26.041 56.821 1.00 0.00 TIP3 H +ATOM 36488 H2 TIP3 4074 29.599 -25.013 57.095 1.00 0.00 TIP3 H +ATOM 36489 OH2 TIP3 4075 31.359 -24.099 39.564 1.00 0.00 TIP3 O +ATOM 36490 H1 TIP3 4075 31.354 -25.051 39.801 1.00 0.00 TIP3 H +ATOM 36491 H2 TIP3 4075 31.839 -24.151 38.726 1.00 0.00 TIP3 H +ATOM 36492 OH2 TIP3 4076 17.604 -28.755 57.203 1.00 0.00 TIP3 O +ATOM 36493 H1 TIP3 4076 17.808 -29.640 56.850 1.00 0.00 TIP3 H +ATOM 36494 H2 TIP3 4076 16.952 -28.448 56.545 1.00 0.00 TIP3 H +ATOM 36495 OH2 TIP3 4077 22.012 -28.398 39.091 1.00 0.00 TIP3 O +ATOM 36496 H1 TIP3 4077 22.130 -29.104 39.746 1.00 0.00 TIP3 H +ATOM 36497 H2 TIP3 4077 22.818 -28.505 38.568 1.00 0.00 TIP3 H +ATOM 36498 OH2 TIP3 4078 24.416 -28.666 56.472 1.00 0.00 TIP3 O +ATOM 36499 H1 TIP3 4078 24.044 -28.407 55.610 1.00 0.00 TIP3 H +ATOM 36500 H2 TIP3 4078 24.416 -29.651 56.426 1.00 0.00 TIP3 H +ATOM 36501 OH2 TIP3 4079 27.299 -27.299 38.900 1.00 0.00 TIP3 O +ATOM 36502 H1 TIP3 4079 27.232 -27.204 39.865 1.00 0.00 TIP3 H +ATOM 36503 H2 TIP3 4079 27.312 -28.275 38.812 1.00 0.00 TIP3 H +ATOM 36504 OH2 TIP3 4080 30.062 -28.884 53.973 1.00 0.00 TIP3 O +ATOM 36505 H1 TIP3 4080 30.871 -28.337 53.880 1.00 0.00 TIP3 H +ATOM 36506 H2 TIP3 4080 29.394 -28.184 53.921 1.00 0.00 TIP3 H +ATOM 36507 OH2 TIP3 4081 18.629 -31.424 56.566 1.00 0.00 TIP3 O +ATOM 36508 H1 TIP3 4081 19.007 -32.312 56.454 1.00 0.00 TIP3 H +ATOM 36509 H2 TIP3 4081 18.385 -31.521 57.505 1.00 0.00 TIP3 H +ATOM 36510 OH2 TIP3 4082 23.219 -30.345 41.634 1.00 0.00 TIP3 O +ATOM 36511 H1 TIP3 4082 22.682 -30.919 42.200 1.00 0.00 TIP3 H +ATOM 36512 H2 TIP3 4082 23.541 -30.982 40.954 1.00 0.00 TIP3 H +ATOM 36513 OH2 TIP3 4083 22.469 -32.607 53.806 1.00 0.00 TIP3 O +ATOM 36514 H1 TIP3 4083 21.923 -31.880 54.144 1.00 0.00 TIP3 H +ATOM 36515 H2 TIP3 4083 22.951 -32.148 53.099 1.00 0.00 TIP3 H +ATOM 36516 OH2 TIP3 4084 24.310 -32.072 39.727 1.00 0.00 TIP3 O +ATOM 36517 H1 TIP3 4084 24.185 -32.219 38.779 1.00 0.00 TIP3 H +ATOM 36518 H2 TIP3 4084 25.282 -32.121 39.863 1.00 0.00 TIP3 H +ATOM 36519 OH2 TIP3 4085 27.578 -29.992 57.237 1.00 0.00 TIP3 O +ATOM 36520 H1 TIP3 4085 28.527 -30.021 57.069 1.00 0.00 TIP3 H +ATOM 36521 H2 TIP3 4085 27.411 -30.776 57.783 1.00 0.00 TIP3 H +ATOM 36522 OH2 TIP3 4086 33.640 -29.895 39.198 1.00 0.00 TIP3 O +ATOM 36523 H1 TIP3 4086 33.413 -30.172 38.293 1.00 0.00 TIP3 H +ATOM 36524 H2 TIP3 4086 33.662 -28.900 39.080 1.00 0.00 TIP3 H +ATOM 36525 OH2 TIP3 4087 22.927 -35.172 54.877 1.00 0.00 TIP3 O +ATOM 36526 H1 TIP3 4087 23.079 -35.827 54.178 1.00 0.00 TIP3 H +ATOM 36527 H2 TIP3 4087 22.823 -34.318 54.397 1.00 0.00 TIP3 H +ATOM 36528 OH2 TIP3 4088 23.316 -36.880 52.398 1.00 0.00 TIP3 O +ATOM 36529 H1 TIP3 4088 23.852 -36.288 51.801 1.00 0.00 TIP3 H +ATOM 36530 H2 TIP3 4088 22.400 -36.657 52.119 1.00 0.00 TIP3 H +ATOM 36531 OH2 TIP3 4089 24.760 -31.299 52.667 1.00 0.00 TIP3 O +ATOM 36532 H1 TIP3 4089 25.582 -31.433 52.178 1.00 0.00 TIP3 H +ATOM 36533 H2 TIP3 4089 24.460 -30.425 52.378 1.00 0.00 TIP3 H +ATOM 36534 OH2 TIP3 4090 29.227 -33.566 57.663 1.00 0.00 TIP3 O +ATOM 36535 H1 TIP3 4090 29.491 -34.490 57.549 1.00 0.00 TIP3 H +ATOM 36536 H2 TIP3 4090 30.082 -33.107 57.716 1.00 0.00 TIP3 H +ATOM 36537 OH2 TIP3 4091 30.578 -30.741 55.908 1.00 0.00 TIP3 O +ATOM 36538 H1 TIP3 4091 30.322 -30.044 55.265 1.00 0.00 TIP3 H +ATOM 36539 H2 TIP3 4091 31.534 -30.785 55.711 1.00 0.00 TIP3 H +ATOM 36540 OH2 TIP3 4092 21.366 -33.904 56.806 1.00 0.00 TIP3 O +ATOM 36541 H1 TIP3 4092 20.585 -34.492 56.743 1.00 0.00 TIP3 H +ATOM 36542 H2 TIP3 4092 21.997 -34.335 56.209 1.00 0.00 TIP3 H +ATOM 36543 OH2 TIP3 4093 24.242 -39.226 53.191 1.00 0.00 TIP3 O +ATOM 36544 H1 TIP3 4093 24.020 -38.312 52.902 1.00 0.00 TIP3 H +ATOM 36545 H2 TIP3 4093 23.656 -39.883 52.783 1.00 0.00 TIP3 H +ATOM 36546 OH2 TIP3 4094 25.348 -35.016 56.527 1.00 0.00 TIP3 O +ATOM 36547 H1 TIP3 4094 25.015 -35.288 57.402 1.00 0.00 TIP3 H +ATOM 36548 H2 TIP3 4094 24.587 -35.242 55.965 1.00 0.00 TIP3 H +ATOM 36549 OH2 TIP3 4095 28.083 -35.870 55.662 1.00 0.00 TIP3 O +ATOM 36550 H1 TIP3 4095 27.113 -35.853 55.724 1.00 0.00 TIP3 H +ATOM 36551 H2 TIP3 4095 28.319 -36.529 56.343 1.00 0.00 TIP3 H +ATOM 36552 OH2 TIP3 4096 29.701 -37.063 57.517 1.00 0.00 TIP3 O +ATOM 36553 H1 TIP3 4096 29.681 -38.050 57.450 1.00 0.00 TIP3 H +ATOM 36554 H2 TIP3 4096 29.416 -36.928 58.438 1.00 0.00 TIP3 H +ATOM 36555 OH2 TIP3 4097 19.436 -36.045 56.639 1.00 0.00 TIP3 O +ATOM 36556 H1 TIP3 4097 19.706 -36.793 56.096 1.00 0.00 TIP3 H +ATOM 36557 H2 TIP3 4097 19.338 -36.412 57.534 1.00 0.00 TIP3 H +ATOM 36558 OH2 TIP3 4098 24.251 40.098 55.604 1.00 0.00 TIP3 O +ATOM 36559 H1 TIP3 4098 25.046 39.565 55.600 1.00 0.00 TIP3 H +ATOM 36560 H2 TIP3 4098 24.255 40.404 54.667 1.00 0.00 TIP3 H +ATOM 36561 OH2 TIP3 4099 24.719 -38.252 57.661 1.00 0.00 TIP3 O +ATOM 36562 H1 TIP3 4099 24.525 -38.873 56.930 1.00 0.00 TIP3 H +ATOM 36563 H2 TIP3 4099 24.010 -37.588 57.616 1.00 0.00 TIP3 H +ATOM 36564 OH2 TIP3 4100 24.111 -21.416 40.895 1.00 0.00 TIP3 O +ATOM 36565 H1 TIP3 4100 25.087 -21.410 40.926 1.00 0.00 TIP3 H +ATOM 36566 H2 TIP3 4100 23.995 -20.866 40.109 1.00 0.00 TIP3 H +ATOM 36567 OH2 TIP3 4101 17.660 -26.875 40.320 1.00 0.00 TIP3 O +ATOM 36568 H1 TIP3 4101 18.623 -26.799 40.515 1.00 0.00 TIP3 H +ATOM 36569 H2 TIP3 4101 17.692 -27.531 39.586 1.00 0.00 TIP3 H +ATOM 36570 OH2 TIP3 4102 16.522 -21.500 45.244 1.00 0.00 TIP3 O +ATOM 36571 H1 TIP3 4102 15.763 -21.953 44.831 1.00 0.00 TIP3 H +ATOM 36572 H2 TIP3 4102 16.744 -22.101 45.975 1.00 0.00 TIP3 H +ATOM 36573 OH2 TIP3 4103 17.281 -23.322 47.197 1.00 0.00 TIP3 O +ATOM 36574 H1 TIP3 4103 16.999 -24.213 47.398 1.00 0.00 TIP3 H +ATOM 36575 H2 TIP3 4103 17.580 -22.987 48.059 1.00 0.00 TIP3 H +ATOM 36576 OH2 TIP3 4104 34.723 -22.527 50.109 1.00 0.00 TIP3 O +ATOM 36577 H1 TIP3 4104 34.871 -22.416 51.059 1.00 0.00 TIP3 H +ATOM 36578 H2 TIP3 4104 35.478 -22.037 49.756 1.00 0.00 TIP3 H +ATOM 36579 OH2 TIP3 4105 34.376 -22.954 53.051 1.00 0.00 TIP3 O +ATOM 36580 H1 TIP3 4105 33.923 -23.724 52.649 1.00 0.00 TIP3 H +ATOM 36581 H2 TIP3 4105 34.922 -23.385 53.733 1.00 0.00 TIP3 H +ATOM 36582 OH2 TIP3 4106 32.847 -27.271 57.771 1.00 0.00 TIP3 O +ATOM 36583 H1 TIP3 4106 31.912 -27.265 58.087 1.00 0.00 TIP3 H +ATOM 36584 H2 TIP3 4106 33.154 -26.410 58.094 1.00 0.00 TIP3 H +ATOM 36585 OH2 TIP3 4107 34.101 -28.801 43.188 1.00 0.00 TIP3 O +ATOM 36586 H1 TIP3 4107 35.039 -28.548 43.297 1.00 0.00 TIP3 H +ATOM 36587 H2 TIP3 4107 34.129 -29.567 43.801 1.00 0.00 TIP3 H +ATOM 36588 OH2 TIP3 4108 33.809 -30.541 45.282 1.00 0.00 TIP3 O +ATOM 36589 H1 TIP3 4108 33.544 -31.474 45.428 1.00 0.00 TIP3 H +ATOM 36590 H2 TIP3 4108 34.780 -30.587 45.488 1.00 0.00 TIP3 H +ATOM 36591 OH2 TIP3 4109 34.272 -28.143 49.956 1.00 0.00 TIP3 O +ATOM 36592 H1 TIP3 4109 35.097 -28.556 49.634 1.00 0.00 TIP3 H +ATOM 36593 H2 TIP3 4109 34.483 -27.191 49.876 1.00 0.00 TIP3 H +ATOM 36594 OH2 TIP3 4110 32.838 -25.239 52.282 1.00 0.00 TIP3 O +ATOM 36595 H1 TIP3 4110 32.133 -24.890 52.844 1.00 0.00 TIP3 H +ATOM 36596 H2 TIP3 4110 32.309 -25.612 51.542 1.00 0.00 TIP3 H +ATOM 36597 OH2 TIP3 4111 34.804 -31.041 41.440 1.00 0.00 TIP3 O +ATOM 36598 H1 TIP3 4111 34.235 -30.641 40.750 1.00 0.00 TIP3 H +ATOM 36599 H2 TIP3 4111 34.848 -30.321 42.094 1.00 0.00 TIP3 H +ATOM 36600 OH2 TIP3 4112 33.210 -33.768 39.941 1.00 0.00 TIP3 O +ATOM 36601 H1 TIP3 4112 33.278 -33.109 39.239 1.00 0.00 TIP3 H +ATOM 36602 H2 TIP3 4112 32.994 -34.584 39.441 1.00 0.00 TIP3 H +ATOM 36603 OH2 TIP3 4113 32.099 -32.482 45.628 1.00 0.00 TIP3 O +ATOM 36604 H1 TIP3 4113 32.205 -33.442 45.609 1.00 0.00 TIP3 H +ATOM 36605 H2 TIP3 4113 32.031 -32.281 46.583 1.00 0.00 TIP3 H +ATOM 36606 OH2 TIP3 4114 17.382 -30.180 49.672 1.00 0.00 TIP3 O +ATOM 36607 H1 TIP3 4114 17.538 -30.358 48.719 1.00 0.00 TIP3 H +ATOM 36608 H2 TIP3 4114 18.237 -30.454 50.050 1.00 0.00 TIP3 H +ATOM 36609 OH2 TIP3 4115 33.194 -30.381 55.352 1.00 0.00 TIP3 O +ATOM 36610 H1 TIP3 4115 33.809 -31.142 55.433 1.00 0.00 TIP3 H +ATOM 36611 H2 TIP3 4115 33.807 -29.616 55.317 1.00 0.00 TIP3 H +ATOM 36612 OH2 TIP3 4116 34.762 -32.534 55.924 1.00 0.00 TIP3 O +ATOM 36613 H1 TIP3 4116 33.866 -32.914 55.806 1.00 0.00 TIP3 H +ATOM 36614 H2 TIP3 4116 35.320 -33.337 55.877 1.00 0.00 TIP3 H +ATOM 36615 OH2 TIP3 4117 32.467 -36.287 39.073 1.00 0.00 TIP3 O +ATOM 36616 H1 TIP3 4117 33.028 -36.752 39.719 1.00 0.00 TIP3 H +ATOM 36617 H2 TIP3 4117 31.598 -36.709 39.201 1.00 0.00 TIP3 H +ATOM 36618 OH2 TIP3 4118 31.963 -34.772 43.986 1.00 0.00 TIP3 O +ATOM 36619 H1 TIP3 4118 32.284 -35.679 44.185 1.00 0.00 TIP3 H +ATOM 36620 H2 TIP3 4118 32.796 -34.340 43.741 1.00 0.00 TIP3 H +ATOM 36621 OH2 TIP3 4119 32.635 -34.208 49.521 1.00 0.00 TIP3 O +ATOM 36622 H1 TIP3 4119 33.601 -34.012 49.492 1.00 0.00 TIP3 H +ATOM 36623 H2 TIP3 4119 32.482 -34.145 50.475 1.00 0.00 TIP3 H +ATOM 36624 OH2 TIP3 4120 32.689 -33.466 52.233 1.00 0.00 TIP3 O +ATOM 36625 H1 TIP3 4120 31.816 -33.164 52.556 1.00 0.00 TIP3 H +ATOM 36626 H2 TIP3 4120 33.162 -32.618 52.066 1.00 0.00 TIP3 H +ATOM 36627 OH2 TIP3 4121 17.000 -35.032 55.805 1.00 0.00 TIP3 O +ATOM 36628 H1 TIP3 4121 17.923 -35.248 56.072 1.00 0.00 TIP3 H +ATOM 36629 H2 TIP3 4121 16.527 -35.826 56.112 1.00 0.00 TIP3 H +ATOM 36630 OH2 TIP3 4122 35.255 -39.427 57.703 1.00 0.00 TIP3 O +ATOM 36631 H1 TIP3 4122 35.143 -40.162 57.065 1.00 0.00 TIP3 H +ATOM 36632 H2 TIP3 4122 35.043 -38.685 57.098 1.00 0.00 TIP3 H +ATOM 36633 OH2 TIP3 4123 32.669 -37.497 44.090 1.00 0.00 TIP3 O +ATOM 36634 H1 TIP3 4123 32.917 -37.916 44.948 1.00 0.00 TIP3 H +ATOM 36635 H2 TIP3 4123 32.107 -38.178 43.659 1.00 0.00 TIP3 H +ATOM 36636 OH2 TIP3 4124 18.819 -36.604 48.224 1.00 0.00 TIP3 O +ATOM 36637 H1 TIP3 4124 18.422 -37.384 48.686 1.00 0.00 TIP3 H +ATOM 36638 H2 TIP3 4124 18.697 -35.960 48.927 1.00 0.00 TIP3 H +ATOM 36639 OH2 TIP3 4125 16.445 -33.691 49.681 1.00 0.00 TIP3 O +ATOM 36640 H1 TIP3 4125 17.010 -33.977 48.950 1.00 0.00 TIP3 H +ATOM 36641 H2 TIP3 4125 16.897 -32.904 49.982 1.00 0.00 TIP3 H +ATOM 36642 OH2 TIP3 4126 34.511 -37.467 56.001 1.00 0.00 TIP3 O +ATOM 36643 H1 TIP3 4126 33.617 -37.069 55.974 1.00 0.00 TIP3 H +ATOM 36644 H2 TIP3 4126 34.447 -37.900 55.133 1.00 0.00 TIP3 H +ATOM 36645 OH2 TIP3 4127 34.535 -37.404 40.723 1.00 0.00 TIP3 O +ATOM 36646 H1 TIP3 4127 34.869 -38.143 40.170 1.00 0.00 TIP3 H +ATOM 36647 H2 TIP3 4127 35.252 -36.761 40.699 1.00 0.00 TIP3 H +ATOM 36648 OH2 TIP3 4128 16.766 -37.300 43.911 1.00 0.00 TIP3 O +ATOM 36649 H1 TIP3 4128 15.840 -37.225 43.638 1.00 0.00 TIP3 H +ATOM 36650 H2 TIP3 4128 17.237 -36.969 43.113 1.00 0.00 TIP3 H +ATOM 36651 OH2 TIP3 4129 31.559 -22.511 45.744 1.00 0.00 TIP3 O +ATOM 36652 H1 TIP3 4129 32.232 -22.701 45.055 1.00 0.00 TIP3 H +ATOM 36653 H2 TIP3 4129 32.052 -21.978 46.386 1.00 0.00 TIP3 H +ATOM 36654 OH2 TIP3 4130 17.015 -38.236 52.256 1.00 0.00 TIP3 O +ATOM 36655 H1 TIP3 4130 16.385 -38.761 52.728 1.00 0.00 TIP3 H +ATOM 36656 H2 TIP3 4130 16.564 -38.062 51.396 1.00 0.00 TIP3 H +ATOM 36657 OH2 TIP3 4131 19.100 -25.497 56.312 1.00 0.00 TIP3 O +ATOM 36658 H1 TIP3 4131 18.306 -25.393 55.735 1.00 0.00 TIP3 H +ATOM 36659 H2 TIP3 4131 18.660 -25.666 57.149 1.00 0.00 TIP3 H +ATOM 36660 OH2 TIP3 4132 21.916 -24.511 52.549 1.00 0.00 TIP3 O +ATOM 36661 H1 TIP3 4132 21.582 -23.664 52.217 1.00 0.00 TIP3 H +ATOM 36662 H2 TIP3 4132 22.831 -24.477 52.205 1.00 0.00 TIP3 H +ATOM 36663 OH2 TIP3 4133 26.264 -23.085 55.264 1.00 0.00 TIP3 O +ATOM 36664 H1 TIP3 4133 26.350 -23.438 56.187 1.00 0.00 TIP3 H +ATOM 36665 H2 TIP3 4133 27.185 -22.769 55.111 1.00 0.00 TIP3 H +ATOM 36666 OH2 TIP3 4134 28.518 -21.835 54.745 1.00 0.00 TIP3 O +ATOM 36667 H1 TIP3 4134 29.259 -22.418 54.516 1.00 0.00 TIP3 H +ATOM 36668 H2 TIP3 4134 28.876 -21.400 55.553 1.00 0.00 TIP3 H +ATOM 36669 OH2 TIP3 4135 33.366 -38.849 53.883 1.00 0.00 TIP3 O +ATOM 36670 H1 TIP3 4135 32.489 -38.605 53.525 1.00 0.00 TIP3 H +ATOM 36671 H2 TIP3 4135 33.303 -39.826 53.836 1.00 0.00 TIP3 H +ATOM 36672 OH2 TIP3 4136 19.482 -21.246 52.596 1.00 0.00 TIP3 O +ATOM 36673 H1 TIP3 4136 18.914 -20.533 52.244 1.00 0.00 TIP3 H +ATOM 36674 H2 TIP3 4136 19.243 -21.363 53.536 1.00 0.00 TIP3 H +ATOM 36675 OH2 TIP3 4137 21.820 -21.762 51.522 1.00 0.00 TIP3 O +ATOM 36676 H1 TIP3 4137 20.953 -21.548 51.940 1.00 0.00 TIP3 H +ATOM 36677 H2 TIP3 4137 21.816 -21.132 50.782 1.00 0.00 TIP3 H +ATOM 36678 OH2 TIP3 4138 26.504 -21.820 50.732 1.00 0.00 TIP3 O +ATOM 36679 H1 TIP3 4138 26.033 -21.264 50.097 1.00 0.00 TIP3 H +ATOM 36680 H2 TIP3 4138 26.643 -21.197 51.478 1.00 0.00 TIP3 H +ATOM 36681 OH2 TIP3 4139 28.747 -23.074 51.831 1.00 0.00 TIP3 O +ATOM 36682 H1 TIP3 4139 27.935 -22.739 51.412 1.00 0.00 TIP3 H +ATOM 36683 H2 TIP3 4139 29.293 -22.275 51.748 1.00 0.00 TIP3 H +ATOM 36684 OH2 TIP3 4140 31.336 -21.469 51.981 1.00 0.00 TIP3 O +ATOM 36685 H1 TIP3 4140 31.334 -20.506 51.759 1.00 0.00 TIP3 H +ATOM 36686 H2 TIP3 4140 31.552 -21.846 51.104 1.00 0.00 TIP3 H +ATOM 36687 OH2 TIP3 4141 18.815 -22.656 49.454 1.00 0.00 TIP3 O +ATOM 36688 H1 TIP3 4141 18.824 -23.239 50.248 1.00 0.00 TIP3 H +ATOM 36689 H2 TIP3 4141 19.627 -23.022 49.035 1.00 0.00 TIP3 H +ATOM 36690 OH2 TIP3 4142 20.828 -23.944 48.147 1.00 0.00 TIP3 O +ATOM 36691 H1 TIP3 4142 20.759 -24.899 48.328 1.00 0.00 TIP3 H +ATOM 36692 H2 TIP3 4142 21.724 -23.778 48.513 1.00 0.00 TIP3 H +ATOM 36693 OH2 TIP3 4143 23.472 -23.485 48.989 1.00 0.00 TIP3 O +ATOM 36694 H1 TIP3 4143 23.613 -24.408 48.723 1.00 0.00 TIP3 H +ATOM 36695 H2 TIP3 4143 23.516 -23.571 49.957 1.00 0.00 TIP3 H +ATOM 36696 OH2 TIP3 4144 26.838 -37.751 48.056 1.00 0.00 TIP3 O +ATOM 36697 H1 TIP3 4144 26.284 -38.453 48.451 1.00 0.00 TIP3 H +ATOM 36698 H2 TIP3 4144 27.521 -38.312 47.660 1.00 0.00 TIP3 H +ATOM 36699 OH2 TIP3 4145 32.073 -38.983 48.462 1.00 0.00 TIP3 O +ATOM 36700 H1 TIP3 4145 32.719 -39.028 47.712 1.00 0.00 TIP3 H +ATOM 36701 H2 TIP3 4145 31.265 -39.407 48.084 1.00 0.00 TIP3 H +ATOM 36702 OH2 TIP3 4146 33.749 -38.510 46.426 1.00 0.00 TIP3 O +ATOM 36703 H1 TIP3 4146 34.394 -39.147 46.066 1.00 0.00 TIP3 H +ATOM 36704 H2 TIP3 4146 34.294 -37.698 46.555 1.00 0.00 TIP3 H +ATOM 36705 OH2 TIP3 4147 19.250 -39.252 46.035 1.00 0.00 TIP3 O +ATOM 36706 H1 TIP3 4147 18.520 -39.363 45.410 1.00 0.00 TIP3 H +ATOM 36707 H2 TIP3 4147 19.723 -40.093 45.946 1.00 0.00 TIP3 H +ATOM 36708 OH2 TIP3 4148 18.383 -38.568 42.094 1.00 0.00 TIP3 O +ATOM 36709 H1 TIP3 4148 18.574 -38.522 41.134 1.00 0.00 TIP3 H +ATOM 36710 H2 TIP3 4148 17.432 -38.692 42.110 1.00 0.00 TIP3 H +ATOM 36711 OH2 TIP3 4149 23.647 -38.922 45.816 1.00 0.00 TIP3 O +ATOM 36712 H1 TIP3 4149 24.592 -38.845 45.594 1.00 0.00 TIP3 H +ATOM 36713 H2 TIP3 4149 23.760 -39.500 46.575 1.00 0.00 TIP3 H +ATOM 36714 OH2 TIP3 4150 29.401 -39.128 47.486 1.00 0.00 TIP3 O +ATOM 36715 H1 TIP3 4150 29.365 -39.093 46.521 1.00 0.00 TIP3 H +ATOM 36716 H2 TIP3 4150 29.223 -40.082 47.630 1.00 0.00 TIP3 H +ATOM 36717 OH2 TIP3 4151 30.771 -39.189 43.125 1.00 0.00 TIP3 O +ATOM 36718 H1 TIP3 4151 29.970 -38.667 42.951 1.00 0.00 TIP3 H +ATOM 36719 H2 TIP3 4151 30.438 -40.092 43.226 1.00 0.00 TIP3 H +ATOM 36720 OH2 TIP3 4152 17.990 -23.500 42.752 1.00 0.00 TIP3 O +ATOM 36721 H1 TIP3 4152 17.362 -23.533 42.013 1.00 0.00 TIP3 H +ATOM 36722 H2 TIP3 4152 17.998 -22.540 42.878 1.00 0.00 TIP3 H +ATOM 36723 OH2 TIP3 4153 19.825 -37.423 40.301 1.00 0.00 TIP3 O +ATOM 36724 H1 TIP3 4153 20.326 -37.931 39.643 1.00 0.00 TIP3 H +ATOM 36725 H2 TIP3 4153 20.533 -37.217 40.937 1.00 0.00 TIP3 H +ATOM 36726 OH2 TIP3 4154 24.802 -37.281 42.669 1.00 0.00 TIP3 O +ATOM 36727 H1 TIP3 4154 25.203 -37.845 43.357 1.00 0.00 TIP3 H +ATOM 36728 H2 TIP3 4154 24.991 -36.401 43.053 1.00 0.00 TIP3 H +ATOM 36729 OH2 TIP3 4155 26.845 -22.118 41.049 1.00 0.00 TIP3 O +ATOM 36730 H1 TIP3 4155 27.792 -22.007 40.844 1.00 0.00 TIP3 H +ATOM 36731 H2 TIP3 4155 26.622 -22.717 40.301 1.00 0.00 TIP3 H +ATOM 36732 OH2 TIP3 4156 33.491 -22.684 43.784 1.00 0.00 TIP3 O +ATOM 36733 H1 TIP3 4156 33.361 -23.483 43.216 1.00 0.00 TIP3 H +ATOM 36734 H2 TIP3 4156 33.522 -21.964 43.114 1.00 0.00 TIP3 H +ATOM 36735 OH2 TIP3 4157 19.132 -38.673 55.361 1.00 0.00 TIP3 O +ATOM 36736 H1 TIP3 4157 18.748 -39.456 55.809 1.00 0.00 TIP3 H +ATOM 36737 H2 TIP3 4157 20.004 -38.704 55.809 1.00 0.00 TIP3 H +ATOM 36738 OH2 TIP3 4158 21.380 -39.128 56.895 1.00 0.00 TIP3 O +ATOM 36739 H1 TIP3 4158 22.238 -39.531 56.745 1.00 0.00 TIP3 H +ATOM 36740 H2 TIP3 4158 20.802 -39.863 57.220 1.00 0.00 TIP3 H +ATOM 36741 OH2 TIP3 4159 19.735 -22.542 39.659 1.00 0.00 TIP3 O +ATOM 36742 H1 TIP3 4159 19.489 -22.231 40.546 1.00 0.00 TIP3 H +ATOM 36743 H2 TIP3 4159 20.538 -23.067 39.842 1.00 0.00 TIP3 H +ATOM 36744 OH2 TIP3 4160 29.716 40.596 57.318 1.00 0.00 TIP3 O +ATOM 36745 H1 TIP3 4160 29.574 39.810 57.864 1.00 0.00 TIP3 H +ATOM 36746 H2 TIP3 4160 30.491 40.304 56.809 1.00 0.00 TIP3 H +ATOM 36747 OH2 TIP3 4161 32.856 -23.899 55.802 1.00 0.00 TIP3 O +ATOM 36748 H1 TIP3 4161 32.027 -24.061 55.302 1.00 0.00 TIP3 H +ATOM 36749 H2 TIP3 4161 32.649 -22.981 56.075 1.00 0.00 TIP3 H +ATOM 36750 OH2 TIP3 4162 38.431 -31.088 50.890 1.00 0.00 TIP3 O +ATOM 36751 H1 TIP3 4162 38.540 -31.844 51.510 1.00 0.00 TIP3 H +ATOM 36752 H2 TIP3 4162 39.250 -30.601 51.039 1.00 0.00 TIP3 H +ATOM 36753 OH2 TIP3 4163 39.050 -27.062 49.606 1.00 0.00 TIP3 O +ATOM 36754 H1 TIP3 4163 38.954 -27.834 48.995 1.00 0.00 TIP3 H +ATOM 36755 H2 TIP3 4163 39.972 -26.805 49.433 1.00 0.00 TIP3 H +ATOM 36756 OH2 TIP3 4164 35.852 -33.342 44.931 1.00 0.00 TIP3 O +ATOM 36757 H1 TIP3 4164 35.845 -32.371 44.744 1.00 0.00 TIP3 H +ATOM 36758 H2 TIP3 4164 35.352 -33.698 44.186 1.00 0.00 TIP3 H +ATOM 36759 OH2 TIP3 4165 36.924 -30.908 47.365 1.00 0.00 TIP3 O +ATOM 36760 H1 TIP3 4165 37.086 -31.858 47.495 1.00 0.00 TIP3 H +ATOM 36761 H2 TIP3 4165 37.199 -30.753 46.431 1.00 0.00 TIP3 H +ATOM 36762 OH2 TIP3 4166 37.349 -33.486 48.075 1.00 0.00 TIP3 O +ATOM 36763 H1 TIP3 4166 38.070 -33.973 48.505 1.00 0.00 TIP3 H +ATOM 36764 H2 TIP3 4166 37.499 -33.724 47.144 1.00 0.00 TIP3 H +ATOM 36765 OH2 TIP3 4167 39.596 -36.736 51.406 1.00 0.00 TIP3 O +ATOM 36766 H1 TIP3 4167 39.261 -36.369 50.563 1.00 0.00 TIP3 H +ATOM 36767 H2 TIP3 4167 38.870 -36.542 52.032 1.00 0.00 TIP3 H +ATOM 36768 OH2 TIP3 4168 39.039 -35.431 49.246 1.00 0.00 TIP3 O +ATOM 36769 H1 TIP3 4168 39.489 -34.712 49.766 1.00 0.00 TIP3 H +ATOM 36770 H2 TIP3 4168 39.703 -35.618 48.563 1.00 0.00 TIP3 H +ATOM 36771 OH2 TIP3 4169 36.889 -27.572 43.080 1.00 0.00 TIP3 O +ATOM 36772 H1 TIP3 4169 36.401 -27.236 42.323 1.00 0.00 TIP3 H +ATOM 36773 H2 TIP3 4169 36.830 -26.869 43.748 1.00 0.00 TIP3 H +ATOM 36774 OH2 TIP3 4170 38.876 -30.685 53.694 1.00 0.00 TIP3 O +ATOM 36775 H1 TIP3 4170 39.064 -29.995 54.341 1.00 0.00 TIP3 H +ATOM 36776 H2 TIP3 4170 37.950 -30.526 53.458 1.00 0.00 TIP3 H +ATOM 36777 OH2 TIP3 4171 39.944 -30.856 43.693 1.00 0.00 TIP3 O +ATOM 36778 H1 TIP3 4171 39.630 -30.024 43.286 1.00 0.00 TIP3 H +ATOM 36779 H2 TIP3 4171 39.130 -31.377 43.638 1.00 0.00 TIP3 H +ATOM 36780 OH2 TIP3 4172 35.951 -28.491 52.744 1.00 0.00 TIP3 O +ATOM 36781 H1 TIP3 4172 35.552 -28.549 51.856 1.00 0.00 TIP3 H +ATOM 36782 H2 TIP3 4172 36.132 -29.442 52.886 1.00 0.00 TIP3 H +ATOM 36783 OH2 TIP3 4173 35.824 -25.782 49.429 1.00 0.00 TIP3 O +ATOM 36784 H1 TIP3 4173 36.782 -25.898 49.449 1.00 0.00 TIP3 H +ATOM 36785 H2 TIP3 4173 35.698 -24.972 49.943 1.00 0.00 TIP3 H +ATOM 36786 OH2 TIP3 4174 38.880 -23.165 45.756 1.00 0.00 TIP3 O +ATOM 36787 H1 TIP3 4174 38.994 -23.498 46.661 1.00 0.00 TIP3 H +ATOM 36788 H2 TIP3 4174 37.985 -23.472 45.546 1.00 0.00 TIP3 H +ATOM 36789 OH2 TIP3 4175 38.262 -27.161 53.743 1.00 0.00 TIP3 O +ATOM 36790 H1 TIP3 4175 38.525 -27.712 54.496 1.00 0.00 TIP3 H +ATOM 36791 H2 TIP3 4175 37.470 -27.603 53.372 1.00 0.00 TIP3 H +ATOM 36792 OH2 TIP3 4176 38.629 -33.442 52.539 1.00 0.00 TIP3 O +ATOM 36793 H1 TIP3 4176 38.775 -33.089 53.422 1.00 0.00 TIP3 H +ATOM 36794 H2 TIP3 4176 38.323 -34.345 52.721 1.00 0.00 TIP3 H +ATOM 36795 OH2 TIP3 4177 35.366 -36.313 46.473 1.00 0.00 TIP3 O +ATOM 36796 H1 TIP3 4177 36.014 -36.397 47.201 1.00 0.00 TIP3 H +ATOM 36797 H2 TIP3 4177 35.802 -36.746 45.717 1.00 0.00 TIP3 H +ATOM 36798 OH2 TIP3 4178 36.664 -35.607 41.892 1.00 0.00 TIP3 O +ATOM 36799 H1 TIP3 4178 37.141 -35.037 41.265 1.00 0.00 TIP3 H +ATOM 36800 H2 TIP3 4178 35.967 -34.985 42.183 1.00 0.00 TIP3 H +ATOM 36801 OH2 TIP3 4179 38.403 -34.402 45.517 1.00 0.00 TIP3 O +ATOM 36802 H1 TIP3 4179 37.488 -34.326 45.193 1.00 0.00 TIP3 H +ATOM 36803 H2 TIP3 4179 38.641 -35.322 45.324 1.00 0.00 TIP3 H +ATOM 36804 OH2 TIP3 4180 38.888 -28.572 55.883 1.00 0.00 TIP3 O +ATOM 36805 H1 TIP3 4180 39.500 -28.819 56.582 1.00 0.00 TIP3 H +ATOM 36806 H2 TIP3 4180 38.031 -28.716 56.350 1.00 0.00 TIP3 H +ATOM 36807 OH2 TIP3 4181 -40.732 -37.310 45.154 1.00 0.00 TIP3 O +ATOM 36808 H1 TIP3 4181 -40.894 -38.272 45.179 1.00 0.00 TIP3 H +ATOM 36809 H2 TIP3 4181 -39.857 -37.249 44.746 1.00 0.00 TIP3 H +ATOM 36810 OH2 TIP3 4182 39.091 -29.351 48.349 1.00 0.00 TIP3 O +ATOM 36811 H1 TIP3 4182 39.821 -29.436 47.724 1.00 0.00 TIP3 H +ATOM 36812 H2 TIP3 4182 39.147 -30.145 48.917 1.00 0.00 TIP3 H +ATOM 36813 OH2 TIP3 4183 36.181 -30.944 53.801 1.00 0.00 TIP3 O +ATOM 36814 H1 TIP3 4183 36.358 -31.434 54.626 1.00 0.00 TIP3 H +ATOM 36815 H2 TIP3 4183 35.578 -31.548 53.322 1.00 0.00 TIP3 H +ATOM 36816 OH2 TIP3 4184 37.379 -31.091 40.487 1.00 0.00 TIP3 O +ATOM 36817 H1 TIP3 4184 37.914 -30.427 40.970 1.00 0.00 TIP3 H +ATOM 36818 H2 TIP3 4184 36.471 -30.807 40.729 1.00 0.00 TIP3 H +ATOM 36819 OH2 TIP3 4185 37.833 -36.233 53.347 1.00 0.00 TIP3 O +ATOM 36820 H1 TIP3 4185 36.930 -35.897 53.217 1.00 0.00 TIP3 H +ATOM 36821 H2 TIP3 4185 37.685 -37.080 53.804 1.00 0.00 TIP3 H +ATOM 36822 OH2 TIP3 4186 37.433 -24.484 51.736 1.00 0.00 TIP3 O +ATOM 36823 H1 TIP3 4186 37.742 -25.394 51.823 1.00 0.00 TIP3 H +ATOM 36824 H2 TIP3 4186 37.762 -24.061 52.548 1.00 0.00 TIP3 H +ATOM 36825 OH2 TIP3 4187 38.728 -29.165 41.951 1.00 0.00 TIP3 O +ATOM 36826 H1 TIP3 4187 38.038 -28.841 42.579 1.00 0.00 TIP3 H +ATOM 36827 H2 TIP3 4187 39.181 -28.333 41.752 1.00 0.00 TIP3 H +ATOM 36828 OH2 TIP3 4188 39.136 -26.468 40.814 1.00 0.00 TIP3 O +ATOM 36829 H1 TIP3 4188 39.824 -25.821 41.070 1.00 0.00 TIP3 H +ATOM 36830 H2 TIP3 4188 39.743 -27.025 40.295 1.00 0.00 TIP3 H +ATOM 36831 OH2 TIP3 4189 37.619 -33.873 39.967 1.00 0.00 TIP3 O +ATOM 36832 H1 TIP3 4189 37.629 -32.913 40.172 1.00 0.00 TIP3 H +ATOM 36833 H2 TIP3 4189 36.729 -34.014 39.629 1.00 0.00 TIP3 H +ATOM 36834 OH2 TIP3 4190 38.456 -38.969 48.709 1.00 0.00 TIP3 O +ATOM 36835 H1 TIP3 4190 38.346 -38.952 47.730 1.00 0.00 TIP3 H +ATOM 36836 H2 TIP3 4190 38.066 -39.814 48.868 1.00 0.00 TIP3 H +ATOM 36837 OH2 TIP3 4191 37.339 -25.178 44.818 1.00 0.00 TIP3 O +ATOM 36838 H1 TIP3 4191 36.481 -24.741 44.779 1.00 0.00 TIP3 H +ATOM 36839 H2 TIP3 4191 37.821 -24.736 44.099 1.00 0.00 TIP3 H +ATOM 36840 OH2 TIP3 4192 36.527 -22.481 56.148 1.00 0.00 TIP3 O +ATOM 36841 H1 TIP3 4192 37.218 -22.678 56.790 1.00 0.00 TIP3 H +ATOM 36842 H2 TIP3 4192 36.247 -23.367 55.858 1.00 0.00 TIP3 H +ATOM 36843 OH2 TIP3 4193 36.536 -28.696 57.115 1.00 0.00 TIP3 O +ATOM 36844 H1 TIP3 4193 36.651 -29.645 56.890 1.00 0.00 TIP3 H +ATOM 36845 H2 TIP3 4193 35.774 -28.491 56.538 1.00 0.00 TIP3 H +ATOM 36846 OH2 TIP3 4194 37.497 -31.394 56.565 1.00 0.00 TIP3 O +ATOM 36847 H1 TIP3 4194 37.825 -32.276 56.370 1.00 0.00 TIP3 H +ATOM 36848 H2 TIP3 4194 37.234 -31.503 57.493 1.00 0.00 TIP3 H +ATOM 36849 OH2 TIP3 4195 38.254 -36.010 56.678 1.00 0.00 TIP3 O +ATOM 36850 H1 TIP3 4195 38.463 -36.710 56.035 1.00 0.00 TIP3 H +ATOM 36851 H2 TIP3 4195 38.225 -36.442 57.543 1.00 0.00 TIP3 H +ATOM 36852 OH2 TIP3 4196 36.488 -26.829 40.316 1.00 0.00 TIP3 O +ATOM 36853 H1 TIP3 4196 37.447 -26.738 40.541 1.00 0.00 TIP3 H +ATOM 36854 H2 TIP3 4196 36.555 -27.480 39.585 1.00 0.00 TIP3 H +ATOM 36855 OH2 TIP3 4197 35.306 -21.473 45.287 1.00 0.00 TIP3 O +ATOM 36856 H1 TIP3 4197 34.620 -21.992 44.825 1.00 0.00 TIP3 H +ATOM 36857 H2 TIP3 4197 35.645 -22.103 45.953 1.00 0.00 TIP3 H +ATOM 36858 OH2 TIP3 4198 36.140 -23.351 47.152 1.00 0.00 TIP3 O +ATOM 36859 H1 TIP3 4198 35.829 -24.240 47.367 1.00 0.00 TIP3 H +ATOM 36860 H2 TIP3 4198 36.415 -23.018 48.029 1.00 0.00 TIP3 H +ATOM 36861 OH2 TIP3 4199 36.187 -30.243 49.779 1.00 0.00 TIP3 O +ATOM 36862 H1 TIP3 4199 36.332 -30.384 48.805 1.00 0.00 TIP3 H +ATOM 36863 H2 TIP3 4199 37.103 -30.460 50.058 1.00 0.00 TIP3 H +ATOM 36864 OH2 TIP3 4200 35.815 -35.008 55.822 1.00 0.00 TIP3 O +ATOM 36865 H1 TIP3 4200 36.737 -35.267 56.036 1.00 0.00 TIP3 H +ATOM 36866 H2 TIP3 4200 35.337 -35.816 56.079 1.00 0.00 TIP3 H +ATOM 36867 OH2 TIP3 4201 36.897 -36.757 48.713 1.00 0.00 TIP3 O +ATOM 36868 H1 TIP3 4201 37.454 -37.530 48.926 1.00 0.00 TIP3 H +ATOM 36869 H2 TIP3 4201 37.551 -36.064 48.954 1.00 0.00 TIP3 H +ATOM 36870 OH2 TIP3 4202 35.299 -33.675 49.682 1.00 0.00 TIP3 O +ATOM 36871 H1 TIP3 4202 35.893 -33.909 48.934 1.00 0.00 TIP3 H +ATOM 36872 H2 TIP3 4202 35.778 -32.890 49.989 1.00 0.00 TIP3 H +ATOM 36873 OH2 TIP3 4203 35.662 -37.378 43.852 1.00 0.00 TIP3 O +ATOM 36874 H1 TIP3 4203 34.731 -37.237 43.610 1.00 0.00 TIP3 H +ATOM 36875 H2 TIP3 4203 36.121 -36.932 43.114 1.00 0.00 TIP3 H +ATOM 36876 OH2 TIP3 4204 35.870 -38.355 51.995 1.00 0.00 TIP3 O +ATOM 36877 H1 TIP3 4204 35.309 -38.715 52.684 1.00 0.00 TIP3 H +ATOM 36878 H2 TIP3 4204 35.231 -37.938 51.376 1.00 0.00 TIP3 H +ATOM 36879 OH2 TIP3 4205 37.608 -25.420 56.346 1.00 0.00 TIP3 O +ATOM 36880 H1 TIP3 4205 36.872 -25.334 55.698 1.00 0.00 TIP3 H +ATOM 36881 H2 TIP3 4205 37.158 -25.658 57.145 1.00 0.00 TIP3 H +ATOM 36882 OH2 TIP3 4206 37.784 -21.405 52.338 1.00 0.00 TIP3 O +ATOM 36883 H1 TIP3 4206 37.149 -20.697 52.171 1.00 0.00 TIP3 H +ATOM 36884 H2 TIP3 4206 37.893 -21.452 53.298 1.00 0.00 TIP3 H +ATOM 36885 OH2 TIP3 4207 37.462 -22.617 49.499 1.00 0.00 TIP3 O +ATOM 36886 H1 TIP3 4207 37.483 -23.020 50.396 1.00 0.00 TIP3 H +ATOM 36887 H2 TIP3 4207 38.272 -23.025 49.126 1.00 0.00 TIP3 H +ATOM 36888 OH2 TIP3 4208 39.276 -24.058 48.306 1.00 0.00 TIP3 O +ATOM 36889 H1 TIP3 4208 39.361 -25.014 48.444 1.00 0.00 TIP3 H +ATOM 36890 H2 TIP3 4208 40.147 -23.825 48.682 1.00 0.00 TIP3 H +ATOM 36891 OH2 TIP3 4209 37.965 -39.317 46.067 1.00 0.00 TIP3 O +ATOM 36892 H1 TIP3 4209 37.336 -39.465 45.351 1.00 0.00 TIP3 H +ATOM 36893 H2 TIP3 4209 38.614 -40.040 45.997 1.00 0.00 TIP3 H +ATOM 36894 OH2 TIP3 4210 37.326 -38.540 41.970 1.00 0.00 TIP3 O +ATOM 36895 H1 TIP3 4210 37.357 -38.495 41.005 1.00 0.00 TIP3 H +ATOM 36896 H2 TIP3 4210 36.384 -38.649 42.162 1.00 0.00 TIP3 H +ATOM 36897 OH2 TIP3 4211 36.819 -23.471 42.784 1.00 0.00 TIP3 O +ATOM 36898 H1 TIP3 4211 36.193 -23.510 42.039 1.00 0.00 TIP3 H +ATOM 36899 H2 TIP3 4211 36.907 -22.501 42.816 1.00 0.00 TIP3 H +ATOM 36900 OH2 TIP3 4212 38.818 -37.471 40.036 1.00 0.00 TIP3 O +ATOM 36901 H1 TIP3 4212 39.442 -38.117 39.717 1.00 0.00 TIP3 H +ATOM 36902 H2 TIP3 4212 39.254 -37.160 40.853 1.00 0.00 TIP3 H +ATOM 36903 OH2 TIP3 4213 37.973 -38.554 55.508 1.00 0.00 TIP3 O +ATOM 36904 H1 TIP3 4213 37.674 -39.431 55.827 1.00 0.00 TIP3 H +ATOM 36905 H2 TIP3 4213 38.915 -38.703 55.631 1.00 0.00 TIP3 H +ATOM 36906 OH2 TIP3 4214 39.419 -22.368 40.045 1.00 0.00 TIP3 O +ATOM 36907 H1 TIP3 4214 38.483 -22.335 40.304 1.00 0.00 TIP3 H +ATOM 36908 H2 TIP3 4214 39.634 -23.309 40.047 1.00 0.00 TIP3 H +ATOM 36909 OH2 TIP3 4215 -28.165 -11.192 45.796 1.00 0.00 TIP3 O +ATOM 36910 H1 TIP3 4215 -28.239 -10.212 45.825 1.00 0.00 TIP3 H +ATOM 36911 H2 TIP3 4215 -28.932 -11.410 45.239 1.00 0.00 TIP3 H +ATOM 36912 OH2 TIP3 4216 -29.327 -11.978 49.301 1.00 0.00 TIP3 O +ATOM 36913 H1 TIP3 4216 -29.340 -12.596 50.049 1.00 0.00 TIP3 H +ATOM 36914 H2 TIP3 4216 -29.737 -12.493 48.585 1.00 0.00 TIP3 H +ATOM 36915 OH2 TIP3 4217 -36.928 -12.340 50.834 1.00 0.00 TIP3 O +ATOM 36916 H1 TIP3 4217 -36.869 -13.004 51.557 1.00 0.00 TIP3 H +ATOM 36917 H2 TIP3 4217 -36.276 -11.689 51.163 1.00 0.00 TIP3 H +ATOM 36918 OH2 TIP3 4218 -25.692 -8.978 47.614 1.00 0.00 TIP3 O +ATOM 36919 H1 TIP3 4218 -26.080 -9.705 48.106 1.00 0.00 TIP3 H +ATOM 36920 H2 TIP3 4218 -25.626 -8.290 48.300 1.00 0.00 TIP3 H +ATOM 36921 OH2 TIP3 4219 -36.022 -7.749 49.292 1.00 0.00 TIP3 O +ATOM 36922 H1 TIP3 4219 -36.366 -8.622 49.041 1.00 0.00 TIP3 H +ATOM 36923 H2 TIP3 4219 -35.083 -7.978 49.404 1.00 0.00 TIP3 H +ATOM 36924 OH2 TIP3 4220 -39.310 -14.287 44.830 1.00 0.00 TIP3 O +ATOM 36925 H1 TIP3 4220 -39.724 -13.399 44.784 1.00 0.00 TIP3 H +ATOM 36926 H2 TIP3 4220 -40.013 -14.838 44.454 1.00 0.00 TIP3 H +ATOM 36927 OH2 TIP3 4221 -38.612 -12.046 47.156 1.00 0.00 TIP3 O +ATOM 36928 H1 TIP3 4221 -38.494 -12.986 47.368 1.00 0.00 TIP3 H +ATOM 36929 H2 TIP3 4221 -38.117 -11.891 46.334 1.00 0.00 TIP3 H +ATOM 36930 OH2 TIP3 4222 -28.537 -3.855 47.816 1.00 0.00 TIP3 O +ATOM 36931 H1 TIP3 4222 -27.912 -4.563 47.499 1.00 0.00 TIP3 H +ATOM 36932 H2 TIP3 4222 -28.766 -4.181 48.688 1.00 0.00 TIP3 H +ATOM 36933 OH2 TIP3 4223 -30.952 -9.527 49.844 1.00 0.00 TIP3 O +ATOM 36934 H1 TIP3 4223 -30.670 -10.129 49.140 1.00 0.00 TIP3 H +ATOM 36935 H2 TIP3 4223 -30.108 -9.424 50.319 1.00 0.00 TIP3 H +ATOM 36936 OH2 TIP3 4224 -22.395 -17.870 50.501 1.00 0.00 TIP3 O +ATOM 36937 H1 TIP3 4224 -22.181 -17.304 51.261 1.00 0.00 TIP3 H +ATOM 36938 H2 TIP3 4224 -21.791 -17.500 49.838 1.00 0.00 TIP3 H +ATOM 36939 OH2 TIP3 4225 -27.798 -15.093 50.142 1.00 0.00 TIP3 O +ATOM 36940 H1 TIP3 4225 -27.610 -16.046 50.163 1.00 0.00 TIP3 H +ATOM 36941 H2 TIP3 4225 -27.897 -14.963 49.179 1.00 0.00 TIP3 H +ATOM 36942 OH2 TIP3 4226 -34.788 -16.964 47.294 1.00 0.00 TIP3 O +ATOM 36943 H1 TIP3 4226 -34.485 -16.259 46.696 1.00 0.00 TIP3 H +ATOM 36944 H2 TIP3 4226 -35.074 -17.621 46.618 1.00 0.00 TIP3 H +ATOM 36945 OH2 TIP3 4227 -26.955 -16.924 45.698 1.00 0.00 TIP3 O +ATOM 36946 H1 TIP3 4227 -26.323 -17.240 46.380 1.00 0.00 TIP3 H +ATOM 36947 H2 TIP3 4227 -26.382 -16.328 45.194 1.00 0.00 TIP3 H +ATOM 36948 OH2 TIP3 4228 -38.101 -14.624 48.005 1.00 0.00 TIP3 O +ATOM 36949 H1 TIP3 4228 -37.757 -15.361 48.536 1.00 0.00 TIP3 H +ATOM 36950 H2 TIP3 4228 -38.144 -15.056 47.126 1.00 0.00 TIP3 H +ATOM 36951 OH2 TIP3 4229 -33.011 -13.105 47.490 1.00 0.00 TIP3 O +ATOM 36952 H1 TIP3 4229 -32.191 -13.578 47.750 1.00 0.00 TIP3 H +ATOM 36953 H2 TIP3 4229 -33.304 -13.677 46.760 1.00 0.00 TIP3 H +ATOM 36954 OH2 TIP3 4230 -21.842 -16.397 52.836 1.00 0.00 TIP3 O +ATOM 36955 H1 TIP3 4230 -22.600 -15.793 52.627 1.00 0.00 TIP3 H +ATOM 36956 H2 TIP3 4230 -22.059 -16.723 53.724 1.00 0.00 TIP3 H +ATOM 36957 OH2 TIP3 4231 -35.763 -18.065 51.342 1.00 0.00 TIP3 O +ATOM 36958 H1 TIP3 4231 -36.097 -17.496 50.631 1.00 0.00 TIP3 H +ATOM 36959 H2 TIP3 4231 -36.441 -17.900 52.052 1.00 0.00 TIP3 H +ATOM 36960 OH2 TIP3 4232 -28.395 -8.621 44.892 1.00 0.00 TIP3 O +ATOM 36961 H1 TIP3 4232 -28.785 -8.911 44.053 1.00 0.00 TIP3 H +ATOM 36962 H2 TIP3 4232 -28.832 -7.740 44.960 1.00 0.00 TIP3 H +ATOM 36963 OH2 TIP3 4233 -33.307 -10.501 51.561 1.00 0.00 TIP3 O +ATOM 36964 H1 TIP3 4233 -33.979 -9.864 51.895 1.00 0.00 TIP3 H +ATOM 36965 H2 TIP3 4233 -32.607 -9.876 51.289 1.00 0.00 TIP3 H +ATOM 36966 OH2 TIP3 4234 -25.108 -17.557 47.686 1.00 0.00 TIP3 O +ATOM 36967 H1 TIP3 4234 -25.350 -18.329 48.206 1.00 0.00 TIP3 H +ATOM 36968 H2 TIP3 4234 -24.440 -17.141 48.259 1.00 0.00 TIP3 H +ATOM 36969 OH2 TIP3 4235 -36.205 -16.221 49.405 1.00 0.00 TIP3 O +ATOM 36970 H1 TIP3 4235 -35.532 -15.732 49.919 1.00 0.00 TIP3 H +ATOM 36971 H2 TIP3 4235 -35.680 -16.751 48.750 1.00 0.00 TIP3 H +ATOM 36972 OH2 TIP3 4236 -34.784 -8.400 52.399 1.00 0.00 TIP3 O +ATOM 36973 H1 TIP3 4236 -34.909 -7.489 52.087 1.00 0.00 TIP3 H +ATOM 36974 H2 TIP3 4236 -35.658 -8.510 52.857 1.00 0.00 TIP3 H +ATOM 36975 OH2 TIP3 4237 -38.656 -8.823 43.148 1.00 0.00 TIP3 O +ATOM 36976 H1 TIP3 4237 -39.026 -8.447 42.345 1.00 0.00 TIP3 H +ATOM 36977 H2 TIP3 4237 -38.648 -8.063 43.767 1.00 0.00 TIP3 H +ATOM 36978 OH2 TIP3 4238 -25.130 -7.155 49.986 1.00 0.00 TIP3 O +ATOM 36979 H1 TIP3 4238 -26.102 -7.045 50.057 1.00 0.00 TIP3 H +ATOM 36980 H2 TIP3 4238 -24.868 -6.249 49.731 1.00 0.00 TIP3 H +ATOM 36981 OH2 TIP3 4239 -24.789 -18.859 51.358 1.00 0.00 TIP3 O +ATOM 36982 H1 TIP3 4239 -25.519 -18.245 51.229 1.00 0.00 TIP3 H +ATOM 36983 H2 TIP3 4239 -24.068 -18.458 50.833 1.00 0.00 TIP3 H +ATOM 36984 OH2 TIP3 4240 -31.878 -20.751 48.786 1.00 0.00 TIP3 O +ATOM 36985 H1 TIP3 4240 -32.022 -21.718 48.745 1.00 0.00 TIP3 H +ATOM 36986 H2 TIP3 4240 -32.732 -20.451 49.164 1.00 0.00 TIP3 H +ATOM 36987 OH2 TIP3 4241 -26.806 -5.409 46.647 1.00 0.00 TIP3 O +ATOM 36988 H1 TIP3 4241 -26.535 -6.150 46.062 1.00 0.00 TIP3 H +ATOM 36989 H2 TIP3 4241 -26.405 -4.657 46.177 1.00 0.00 TIP3 H +ATOM 36990 OH2 TIP3 4242 -25.565 -7.471 45.074 1.00 0.00 TIP3 O +ATOM 36991 H1 TIP3 4242 -26.011 -8.102 44.489 1.00 0.00 TIP3 H +ATOM 36992 H2 TIP3 4242 -25.636 -7.942 45.925 1.00 0.00 TIP3 H +ATOM 36993 OH2 TIP3 4243 -24.030 -8.819 53.578 1.00 0.00 TIP3 O +ATOM 36994 H1 TIP3 4243 -23.923 -9.504 52.877 1.00 0.00 TIP3 H +ATOM 36995 H2 TIP3 4243 -23.854 -8.004 53.065 1.00 0.00 TIP3 H +ATOM 36996 OH2 TIP3 4244 -29.529 -12.026 43.314 1.00 0.00 TIP3 O +ATOM 36997 H1 TIP3 4244 -30.211 -11.386 43.002 1.00 0.00 TIP3 H +ATOM 36998 H2 TIP3 4244 -28.827 -11.838 42.673 1.00 0.00 TIP3 H +ATOM 36999 OH2 TIP3 4245 -29.468 -13.381 40.364 1.00 0.00 TIP3 O +ATOM 37000 H1 TIP3 4245 -28.738 -13.359 41.007 1.00 0.00 TIP3 H +ATOM 37001 H2 TIP3 4245 -29.139 -14.075 39.780 1.00 0.00 TIP3 H +ATOM 37002 OH2 TIP3 4246 -22.070 -12.503 51.671 1.00 0.00 TIP3 O +ATOM 37003 H1 TIP3 4246 -22.772 -11.811 51.633 1.00 0.00 TIP3 H +ATOM 37004 H2 TIP3 4246 -21.630 -12.290 50.821 1.00 0.00 TIP3 H +ATOM 37005 OH2 TIP3 4247 -26.059 -11.773 44.250 1.00 0.00 TIP3 O +ATOM 37006 H1 TIP3 4247 -26.813 -11.511 44.835 1.00 0.00 TIP3 H +ATOM 37007 H2 TIP3 4247 -25.585 -12.421 44.802 1.00 0.00 TIP3 H +ATOM 37008 OH2 TIP3 4248 -26.088 -13.571 53.406 1.00 0.00 TIP3 O +ATOM 37009 H1 TIP3 4248 -26.171 -12.740 53.900 1.00 0.00 TIP3 H +ATOM 37010 H2 TIP3 4248 -26.728 -13.343 52.701 1.00 0.00 TIP3 H +ATOM 37011 OH2 TIP3 4249 -34.678 -11.254 46.278 1.00 0.00 TIP3 O +ATOM 37012 H1 TIP3 4249 -34.833 -11.464 45.322 1.00 0.00 TIP3 H +ATOM 37013 H2 TIP3 4249 -33.816 -11.699 46.458 1.00 0.00 TIP3 H +ATOM 37014 OH2 TIP3 4250 -33.206 -7.777 48.916 1.00 0.00 TIP3 O +ATOM 37015 H1 TIP3 4250 -33.160 -8.157 48.023 1.00 0.00 TIP3 H +ATOM 37016 H2 TIP3 4250 -32.365 -8.087 49.285 1.00 0.00 TIP3 H +ATOM 37017 OH2 TIP3 4251 -34.228 -12.372 49.817 1.00 0.00 TIP3 O +ATOM 37018 H1 TIP3 4251 -33.609 -12.263 49.059 1.00 0.00 TIP3 H +ATOM 37019 H2 TIP3 4251 -33.830 -11.719 50.451 1.00 0.00 TIP3 H +ATOM 37020 OH2 TIP3 4252 -27.724 -6.763 50.548 1.00 0.00 TIP3 O +ATOM 37021 H1 TIP3 4252 -27.930 -6.163 51.262 1.00 0.00 TIP3 H +ATOM 37022 H2 TIP3 4252 -27.925 -7.643 50.942 1.00 0.00 TIP3 H +ATOM 37023 OH2 TIP3 4253 -33.149 -7.841 54.505 1.00 0.00 TIP3 O +ATOM 37024 H1 TIP3 4253 -33.686 -7.207 55.036 1.00 0.00 TIP3 H +ATOM 37025 H2 TIP3 4253 -33.826 -8.129 53.843 1.00 0.00 TIP3 H +ATOM 37026 OH2 TIP3 4254 -27.199 -12.524 41.901 1.00 0.00 TIP3 O +ATOM 37027 H1 TIP3 4254 -26.661 -12.337 42.707 1.00 0.00 TIP3 H +ATOM 37028 H2 TIP3 4254 -26.737 -12.032 41.189 1.00 0.00 TIP3 H +ATOM 37029 OH2 TIP3 4255 -36.221 -11.716 53.580 1.00 0.00 TIP3 O +ATOM 37030 H1 TIP3 4255 -36.162 -11.107 54.345 1.00 0.00 TIP3 H +ATOM 37031 H2 TIP3 4255 -37.197 -11.761 53.570 1.00 0.00 TIP3 H +ATOM 37032 OH2 TIP3 4256 -29.220 -5.600 45.318 1.00 0.00 TIP3 O +ATOM 37033 H1 TIP3 4256 -29.168 -5.526 46.279 1.00 0.00 TIP3 H +ATOM 37034 H2 TIP3 4256 -30.067 -5.177 45.118 1.00 0.00 TIP3 H +ATOM 37035 OH2 TIP3 4257 -34.946 -5.937 55.302 1.00 0.00 TIP3 O +ATOM 37036 H1 TIP3 4257 -35.018 -5.957 54.319 1.00 0.00 TIP3 H +ATOM 37037 H2 TIP3 4257 -35.893 -5.967 55.541 1.00 0.00 TIP3 H +ATOM 37038 OH2 TIP3 4258 -23.447 -20.835 41.851 1.00 0.00 TIP3 O +ATOM 37039 H1 TIP3 4258 -24.405 -20.745 42.060 1.00 0.00 TIP3 H +ATOM 37040 H2 TIP3 4258 -23.268 -19.995 41.395 1.00 0.00 TIP3 H +ATOM 37041 OH2 TIP3 4259 -35.501 -12.063 43.843 1.00 0.00 TIP3 O +ATOM 37042 H1 TIP3 4259 -35.766 -11.287 43.305 1.00 0.00 TIP3 H +ATOM 37043 H2 TIP3 4259 -36.116 -12.733 43.527 1.00 0.00 TIP3 H +ATOM 37044 OH2 TIP3 4260 -22.370 -6.455 40.165 1.00 0.00 TIP3 O +ATOM 37045 H1 TIP3 4260 -22.163 -5.519 40.357 1.00 0.00 TIP3 H +ATOM 37046 H2 TIP3 4260 -21.468 -6.827 40.203 1.00 0.00 TIP3 H +ATOM 37047 OH2 TIP3 4261 -39.183 -9.580 52.593 1.00 0.00 TIP3 O +ATOM 37048 H1 TIP3 4261 -39.875 -9.490 51.916 1.00 0.00 TIP3 H +ATOM 37049 H2 TIP3 4261 -39.387 -10.385 53.080 1.00 0.00 TIP3 H +ATOM 37050 OH2 TIP3 4262 -39.064 -6.659 49.260 1.00 0.00 TIP3 O +ATOM 37051 H1 TIP3 4262 -38.250 -7.003 49.641 1.00 0.00 TIP3 H +ATOM 37052 H2 TIP3 4262 -39.418 -6.147 50.037 1.00 0.00 TIP3 H +ATOM 37053 OH2 TIP3 4263 -21.393 -6.254 55.443 1.00 0.00 TIP3 O +ATOM 37054 H1 TIP3 4263 -21.579 -7.051 54.916 1.00 0.00 TIP3 H +ATOM 37055 H2 TIP3 4263 -22.315 -5.884 55.500 1.00 0.00 TIP3 H +ATOM 37056 OH2 TIP3 4264 -30.528 -6.647 54.013 1.00 0.00 TIP3 O +ATOM 37057 H1 TIP3 4264 -30.455 -5.966 54.716 1.00 0.00 TIP3 H +ATOM 37058 H2 TIP3 4264 -31.363 -7.100 54.268 1.00 0.00 TIP3 H +ATOM 37059 OH2 TIP3 4265 -29.936 -2.926 43.786 1.00 0.00 TIP3 O +ATOM 37060 H1 TIP3 4265 -30.133 -2.966 42.834 1.00 0.00 TIP3 H +ATOM 37061 H2 TIP3 4265 -30.070 -1.973 43.949 1.00 0.00 TIP3 H +ATOM 37062 OH2 TIP3 4266 -36.382 -4.046 45.616 1.00 0.00 TIP3 O +ATOM 37063 H1 TIP3 4266 -36.241 -4.434 46.512 1.00 0.00 TIP3 H +ATOM 37064 H2 TIP3 4266 -37.229 -4.466 45.415 1.00 0.00 TIP3 H +ATOM 37065 OH2 TIP3 4267 -26.949 -3.707 40.778 1.00 0.00 TIP3 O +ATOM 37066 H1 TIP3 4267 -26.404 -4.430 40.398 1.00 0.00 TIP3 H +ATOM 37067 H2 TIP3 4267 -26.922 -3.919 41.728 1.00 0.00 TIP3 H +ATOM 37068 OH2 TIP3 4268 -27.288 -3.763 43.592 1.00 0.00 TIP3 O +ATOM 37069 H1 TIP3 4268 -28.272 -3.696 43.679 1.00 0.00 TIP3 H +ATOM 37070 H2 TIP3 4268 -27.113 -4.561 44.118 1.00 0.00 TIP3 H +ATOM 37071 OH2 TIP3 4269 -24.216 -14.728 55.552 1.00 0.00 TIP3 O +ATOM 37072 H1 TIP3 4269 -24.803 -14.300 54.905 1.00 0.00 TIP3 H +ATOM 37073 H2 TIP3 4269 -24.336 -15.666 55.325 1.00 0.00 TIP3 H +ATOM 37074 OH2 TIP3 4270 -37.054 -8.455 53.699 1.00 0.00 TIP3 O +ATOM 37075 H1 TIP3 4270 -37.010 -8.692 54.638 1.00 0.00 TIP3 H +ATOM 37076 H2 TIP3 4270 -37.990 -8.629 53.452 1.00 0.00 TIP3 H +ATOM 37077 OH2 TIP3 4271 -34.402 -19.829 49.547 1.00 0.00 TIP3 O +ATOM 37078 H1 TIP3 4271 -35.308 -19.969 49.185 1.00 0.00 TIP3 H +ATOM 37079 H2 TIP3 4271 -34.579 -19.079 50.131 1.00 0.00 TIP3 H +ATOM 37080 OH2 TIP3 4272 -29.799 -20.107 52.972 1.00 0.00 TIP3 O +ATOM 37081 H1 TIP3 4272 -29.372 -20.652 53.666 1.00 0.00 TIP3 H +ATOM 37082 H2 TIP3 4272 -30.753 -20.321 53.076 1.00 0.00 TIP3 H +ATOM 37083 OH2 TIP3 4273 -26.534 -16.318 53.857 1.00 0.00 TIP3 O +ATOM 37084 H1 TIP3 4273 -27.109 -16.554 54.621 1.00 0.00 TIP3 H +ATOM 37085 H2 TIP3 4273 -26.711 -15.385 53.643 1.00 0.00 TIP3 H +ATOM 37086 OH2 TIP3 4274 -25.632 -11.588 39.833 1.00 0.00 TIP3 O +ATOM 37087 H1 TIP3 4274 -25.875 -11.623 38.878 1.00 0.00 TIP3 H +ATOM 37088 H2 TIP3 4274 -24.931 -10.929 39.795 1.00 0.00 TIP3 H +ATOM 37089 OH2 TIP3 4275 -30.179 -17.573 40.246 1.00 0.00 TIP3 O +ATOM 37090 H1 TIP3 4275 -30.496 -17.655 41.161 1.00 0.00 TIP3 H +ATOM 37091 H2 TIP3 4275 -30.477 -18.452 39.934 1.00 0.00 TIP3 H +ATOM 37092 OH2 TIP3 4276 -34.322 -14.890 50.830 1.00 0.00 TIP3 O +ATOM 37093 H1 TIP3 4276 -35.007 -14.895 51.537 1.00 0.00 TIP3 H +ATOM 37094 H2 TIP3 4276 -34.325 -13.945 50.567 1.00 0.00 TIP3 H +ATOM 37095 OH2 TIP3 4277 -34.385 -14.777 45.712 1.00 0.00 TIP3 O +ATOM 37096 H1 TIP3 4277 -35.306 -15.055 45.495 1.00 0.00 TIP3 H +ATOM 37097 H2 TIP3 4277 -33.958 -15.011 44.859 1.00 0.00 TIP3 H +ATOM 37098 OH2 TIP3 4278 -28.859 -14.265 44.461 1.00 0.00 TIP3 O +ATOM 37099 H1 TIP3 4278 -29.243 -13.438 44.085 1.00 0.00 TIP3 H +ATOM 37100 H2 TIP3 4278 -28.170 -14.450 43.793 1.00 0.00 TIP3 H +ATOM 37101 OH2 TIP3 4279 -29.836 -14.043 55.896 1.00 0.00 TIP3 O +ATOM 37102 H1 TIP3 4279 -30.324 -14.844 56.200 1.00 0.00 TIP3 H +ATOM 37103 H2 TIP3 4279 -28.990 -14.142 56.364 1.00 0.00 TIP3 H +ATOM 37104 OH2 TIP3 4280 -27.814 -14.740 47.339 1.00 0.00 TIP3 O +ATOM 37105 H1 TIP3 4280 -28.123 -14.181 46.608 1.00 0.00 TIP3 H +ATOM 37106 H2 TIP3 4280 -27.742 -15.593 46.874 1.00 0.00 TIP3 H +ATOM 37107 OH2 TIP3 4281 -36.523 -14.715 52.485 1.00 0.00 TIP3 O +ATOM 37108 H1 TIP3 4281 -36.616 -14.282 53.350 1.00 0.00 TIP3 H +ATOM 37109 H2 TIP3 4281 -37.239 -15.383 52.641 1.00 0.00 TIP3 H +ATOM 37110 OH2 TIP3 4282 -33.427 -17.317 39.302 1.00 0.00 TIP3 O +ATOM 37111 H1 TIP3 4282 -33.826 -17.663 40.133 1.00 0.00 TIP3 H +ATOM 37112 H2 TIP3 4282 -34.115 -16.736 38.950 1.00 0.00 TIP3 H +ATOM 37113 OH2 TIP3 4283 -39.549 -16.890 46.787 1.00 0.00 TIP3 O +ATOM 37114 H1 TIP3 4283 -39.202 -17.548 47.425 1.00 0.00 TIP3 H +ATOM 37115 H2 TIP3 4283 -39.963 -17.530 46.155 1.00 0.00 TIP3 H +ATOM 37116 OH2 TIP3 4284 -38.797 -16.612 41.882 1.00 0.00 TIP3 O +ATOM 37117 H1 TIP3 4284 -38.325 -16.090 41.209 1.00 0.00 TIP3 H +ATOM 37118 H2 TIP3 4284 -39.571 -16.103 42.110 1.00 0.00 TIP3 H +ATOM 37119 OH2 TIP3 4285 -28.653 -13.197 51.834 1.00 0.00 TIP3 O +ATOM 37120 H1 TIP3 4285 -28.255 -13.894 51.270 1.00 0.00 TIP3 H +ATOM 37121 H2 TIP3 4285 -29.137 -13.714 52.503 1.00 0.00 TIP3 H +ATOM 37122 OH2 TIP3 4286 -31.819 -17.118 46.735 1.00 0.00 TIP3 O +ATOM 37123 H1 TIP3 4286 -32.739 -17.272 46.998 1.00 0.00 TIP3 H +ATOM 37124 H2 TIP3 4286 -31.321 -17.440 47.505 1.00 0.00 TIP3 H +ATOM 37125 OH2 TIP3 4287 -36.972 -15.665 45.587 1.00 0.00 TIP3 O +ATOM 37126 H1 TIP3 4287 -37.874 -15.478 45.235 1.00 0.00 TIP3 H +ATOM 37127 H2 TIP3 4287 -36.808 -16.531 45.171 1.00 0.00 TIP3 H +ATOM 37128 OH2 TIP3 4288 -33.394 -15.583 43.245 1.00 0.00 TIP3 O +ATOM 37129 H1 TIP3 4288 -32.423 -15.522 43.320 1.00 0.00 TIP3 H +ATOM 37130 H2 TIP3 4288 -33.631 -14.947 42.539 1.00 0.00 TIP3 H +ATOM 37131 OH2 TIP3 4289 -27.408 -17.953 49.934 1.00 0.00 TIP3 O +ATOM 37132 H1 TIP3 4289 -28.085 -17.940 50.647 1.00 0.00 TIP3 H +ATOM 37133 H2 TIP3 4289 -27.919 -18.253 49.167 1.00 0.00 TIP3 H +ATOM 37134 OH2 TIP3 4290 -34.663 -14.458 40.784 1.00 0.00 TIP3 O +ATOM 37135 H1 TIP3 4290 -35.194 -14.812 40.052 1.00 0.00 TIP3 H +ATOM 37136 H2 TIP3 4290 -33.854 -14.212 40.310 1.00 0.00 TIP3 H +ATOM 37137 OH2 TIP3 4291 -24.309 -2.325 56.499 1.00 0.00 TIP3 O +ATOM 37138 H1 TIP3 4291 -24.083 -2.123 55.550 1.00 0.00 TIP3 H +ATOM 37139 H2 TIP3 4291 -23.483 -2.019 56.873 1.00 0.00 TIP3 H +ATOM 37140 OH2 TIP3 4292 -36.563 -9.916 55.905 1.00 0.00 TIP3 O +ATOM 37141 H1 TIP3 4292 -35.815 -9.605 56.444 1.00 0.00 TIP3 H +ATOM 37142 H2 TIP3 4292 -37.314 -9.731 56.495 1.00 0.00 TIP3 H +ATOM 37143 OH2 TIP3 4293 -30.604 -14.495 48.585 1.00 0.00 TIP3 O +ATOM 37144 H1 TIP3 4293 -29.937 -14.974 48.075 1.00 0.00 TIP3 H +ATOM 37145 H2 TIP3 4293 -30.669 -15.018 49.392 1.00 0.00 TIP3 H +ATOM 37146 OH2 TIP3 4294 -35.484 -18.303 45.067 1.00 0.00 TIP3 O +ATOM 37147 H1 TIP3 4294 -35.902 -19.190 45.081 1.00 0.00 TIP3 H +ATOM 37148 H2 TIP3 4294 -34.746 -18.473 44.465 1.00 0.00 TIP3 H +ATOM 37149 OH2 TIP3 4295 -31.919 -16.114 51.014 1.00 0.00 TIP3 O +ATOM 37150 H1 TIP3 4295 -32.731 -15.588 51.124 1.00 0.00 TIP3 H +ATOM 37151 H2 TIP3 4295 -31.332 -15.765 51.712 1.00 0.00 TIP3 H +ATOM 37152 OH2 TIP3 4296 -31.268 -10.212 42.572 1.00 0.00 TIP3 O +ATOM 37153 H1 TIP3 4296 -32.191 -10.453 42.344 1.00 0.00 TIP3 H +ATOM 37154 H2 TIP3 4296 -31.435 -9.674 43.387 1.00 0.00 TIP3 H +ATOM 37155 OH2 TIP3 4297 -24.065 -10.708 51.521 1.00 0.00 TIP3 O +ATOM 37156 H1 TIP3 4297 -23.556 -10.178 50.873 1.00 0.00 TIP3 H +ATOM 37157 H2 TIP3 4297 -24.949 -10.690 51.098 1.00 0.00 TIP3 H +ATOM 37158 OH2 TIP3 4298 -27.513 -17.125 40.881 1.00 0.00 TIP3 O +ATOM 37159 H1 TIP3 4298 -28.468 -16.961 40.752 1.00 0.00 TIP3 H +ATOM 37160 H2 TIP3 4298 -27.171 -16.278 41.251 1.00 0.00 TIP3 H +ATOM 37161 OH2 TIP3 4299 -29.823 -9.589 53.965 1.00 0.00 TIP3 O +ATOM 37162 H1 TIP3 4299 -30.169 -10.093 54.713 1.00 0.00 TIP3 H +ATOM 37163 H2 TIP3 4299 -30.160 -8.707 54.125 1.00 0.00 TIP3 H +ATOM 37164 OH2 TIP3 4300 -26.772 -15.147 42.448 1.00 0.00 TIP3 O +ATOM 37165 H1 TIP3 4300 -25.931 -15.280 42.933 1.00 0.00 TIP3 H +ATOM 37166 H2 TIP3 4300 -26.644 -14.299 41.986 1.00 0.00 TIP3 H +ATOM 37167 OH2 TIP3 4301 -36.278 -10.593 48.499 1.00 0.00 TIP3 O +ATOM 37168 H1 TIP3 4301 -35.589 -10.555 47.806 1.00 0.00 TIP3 H +ATOM 37169 H2 TIP3 4301 -36.014 -11.353 49.029 1.00 0.00 TIP3 H +ATOM 37170 OH2 TIP3 4302 -29.306 -8.405 41.670 1.00 0.00 TIP3 O +ATOM 37171 H1 TIP3 4302 -29.633 -7.609 42.167 1.00 0.00 TIP3 H +ATOM 37172 H2 TIP3 4302 -29.937 -9.062 42.035 1.00 0.00 TIP3 H +ATOM 37173 OH2 TIP3 4303 -38.844 -12.124 54.126 1.00 0.00 TIP3 O +ATOM 37174 H1 TIP3 4303 -38.800 -12.524 55.019 1.00 0.00 TIP3 H +ATOM 37175 H2 TIP3 4303 -39.469 -12.810 53.819 1.00 0.00 TIP3 H +ATOM 37176 OH2 TIP3 4304 -32.191 -12.514 55.912 1.00 0.00 TIP3 O +ATOM 37177 H1 TIP3 4304 -32.557 -12.909 55.103 1.00 0.00 TIP3 H +ATOM 37178 H2 TIP3 4304 -31.285 -12.885 55.911 1.00 0.00 TIP3 H +ATOM 37179 OH2 TIP3 4305 -27.505 -7.143 53.907 1.00 0.00 TIP3 O +ATOM 37180 H1 TIP3 4305 -28.448 -7.118 53.718 1.00 0.00 TIP3 H +ATOM 37181 H2 TIP3 4305 -27.532 -6.908 54.859 1.00 0.00 TIP3 H +ATOM 37182 OH2 TIP3 4306 -21.794 -15.027 42.214 1.00 0.00 TIP3 O +ATOM 37183 H1 TIP3 4306 -22.537 -15.328 41.662 1.00 0.00 TIP3 H +ATOM 37184 H2 TIP3 4306 -21.846 -14.054 42.192 1.00 0.00 TIP3 H +ATOM 37185 OH2 TIP3 4307 -21.882 -9.223 55.029 1.00 0.00 TIP3 O +ATOM 37186 H1 TIP3 4307 -22.776 -9.005 54.645 1.00 0.00 TIP3 H +ATOM 37187 H2 TIP3 4307 -21.344 -9.246 54.195 1.00 0.00 TIP3 H +ATOM 37188 OH2 TIP3 4308 -23.658 -6.319 42.591 1.00 0.00 TIP3 O +ATOM 37189 H1 TIP3 4308 -23.959 -7.135 42.990 1.00 0.00 TIP3 H +ATOM 37190 H2 TIP3 4308 -23.249 -6.538 41.742 1.00 0.00 TIP3 H +ATOM 37191 OH2 TIP3 4309 -26.349 -11.384 49.822 1.00 0.00 TIP3 O +ATOM 37192 H1 TIP3 4309 -27.287 -11.575 49.667 1.00 0.00 TIP3 H +ATOM 37193 H2 TIP3 4309 -25.918 -12.112 49.333 1.00 0.00 TIP3 H +ATOM 37194 OH2 TIP3 4310 -33.930 -6.992 46.073 1.00 0.00 TIP3 O +ATOM 37195 H1 TIP3 4310 -33.286 -6.376 45.673 1.00 0.00 TIP3 H +ATOM 37196 H2 TIP3 4310 -34.722 -6.798 45.563 1.00 0.00 TIP3 H +ATOM 37197 OH2 TIP3 4311 -38.123 -12.189 40.467 1.00 0.00 TIP3 O +ATOM 37198 H1 TIP3 4311 -37.499 -11.542 40.866 1.00 0.00 TIP3 H +ATOM 37199 H2 TIP3 4311 -38.965 -11.858 40.791 1.00 0.00 TIP3 H +ATOM 37200 OH2 TIP3 4312 -32.598 -9.700 45.822 1.00 0.00 TIP3 O +ATOM 37201 H1 TIP3 4312 -32.581 -8.768 45.474 1.00 0.00 TIP3 H +ATOM 37202 H2 TIP3 4312 -33.533 -9.866 45.965 1.00 0.00 TIP3 H +ATOM 37203 OH2 TIP3 4313 -32.055 -5.236 51.662 1.00 0.00 TIP3 O +ATOM 37204 H1 TIP3 4313 -31.685 -4.353 51.499 1.00 0.00 TIP3 H +ATOM 37205 H2 TIP3 4313 -31.641 -5.635 52.447 1.00 0.00 TIP3 H +ATOM 37206 OH2 TIP3 4314 -33.748 -4.370 44.888 1.00 0.00 TIP3 O +ATOM 37207 H1 TIP3 4314 -34.701 -4.286 45.095 1.00 0.00 TIP3 H +ATOM 37208 H2 TIP3 4314 -33.402 -3.532 45.251 1.00 0.00 TIP3 H +ATOM 37209 OH2 TIP3 4315 -28.482 -9.209 51.449 1.00 0.00 TIP3 O +ATOM 37210 H1 TIP3 4315 -28.774 -9.443 52.357 1.00 0.00 TIP3 H +ATOM 37211 H2 TIP3 4315 -27.846 -9.917 51.245 1.00 0.00 TIP3 H +ATOM 37212 OH2 TIP3 4316 -26.063 -8.122 40.492 1.00 0.00 TIP3 O +ATOM 37213 H1 TIP3 4316 -25.751 -8.581 41.296 1.00 0.00 TIP3 H +ATOM 37214 H2 TIP3 4316 -27.005 -8.339 40.580 1.00 0.00 TIP3 H +ATOM 37215 OH2 TIP3 4317 -25.615 -4.630 53.926 1.00 0.00 TIP3 O +ATOM 37216 H1 TIP3 4317 -26.278 -5.137 53.432 1.00 0.00 TIP3 H +ATOM 37217 H2 TIP3 4317 -25.410 -3.917 53.276 1.00 0.00 TIP3 H +ATOM 37218 OH2 TIP3 4318 -21.655 -3.803 40.724 1.00 0.00 TIP3 O +ATOM 37219 H1 TIP3 4318 -20.979 -3.122 40.563 1.00 0.00 TIP3 H +ATOM 37220 H2 TIP3 4318 -22.338 -3.203 41.077 1.00 0.00 TIP3 H +ATOM 37221 OH2 TIP3 4319 -37.517 -17.377 53.303 1.00 0.00 TIP3 O +ATOM 37222 H1 TIP3 4319 -38.403 -16.947 53.280 1.00 0.00 TIP3 H +ATOM 37223 H2 TIP3 4319 -37.714 -18.258 53.665 1.00 0.00 TIP3 H +ATOM 37224 OH2 TIP3 4320 -25.351 -9.513 42.764 1.00 0.00 TIP3 O +ATOM 37225 H1 TIP3 4320 -25.580 -10.304 43.300 1.00 0.00 TIP3 H +ATOM 37226 H2 TIP3 4320 -24.393 -9.484 42.907 1.00 0.00 TIP3 H +ATOM 37227 OH2 TIP3 4321 -37.010 -6.052 52.200 1.00 0.00 TIP3 O +ATOM 37228 H1 TIP3 4321 -37.646 -6.572 51.708 1.00 0.00 TIP3 H +ATOM 37229 H2 TIP3 4321 -37.619 -5.354 52.489 1.00 0.00 TIP3 H +ATOM 37230 OH2 TIP3 4322 -32.684 -6.848 39.028 1.00 0.00 TIP3 O +ATOM 37231 H1 TIP3 4322 -32.917 -7.602 38.480 1.00 0.00 TIP3 H +ATOM 37232 H2 TIP3 4322 -32.782 -7.269 39.919 1.00 0.00 TIP3 H +ATOM 37233 OH2 TIP3 4323 -33.244 -7.577 41.534 1.00 0.00 TIP3 O +ATOM 37234 H1 TIP3 4323 -32.853 -8.006 42.321 1.00 0.00 TIP3 H +ATOM 37235 H2 TIP3 4323 -33.155 -6.645 41.855 1.00 0.00 TIP3 H +ATOM 37236 OH2 TIP3 4324 -36.709 -10.278 41.918 1.00 0.00 TIP3 O +ATOM 37237 H1 TIP3 4324 -37.389 -9.900 42.528 1.00 0.00 TIP3 H +ATOM 37238 H2 TIP3 4324 -36.191 -9.492 41.674 1.00 0.00 TIP3 H +ATOM 37239 OH2 TIP3 4325 -28.816 -17.579 52.315 1.00 0.00 TIP3 O +ATOM 37240 H1 TIP3 4325 -28.110 -17.517 52.963 1.00 0.00 TIP3 H +ATOM 37241 H2 TIP3 4325 -29.211 -18.451 52.540 1.00 0.00 TIP3 H +ATOM 37242 OH2 TIP3 4326 -28.105 -18.035 43.398 1.00 0.00 TIP3 O +ATOM 37243 H1 TIP3 4326 -27.879 -17.615 42.546 1.00 0.00 TIP3 H +ATOM 37244 H2 TIP3 4326 -27.545 -17.540 44.012 1.00 0.00 TIP3 H +ATOM 37245 OH2 TIP3 4327 -30.411 -5.878 41.789 1.00 0.00 TIP3 O +ATOM 37246 H1 TIP3 4327 -31.152 -5.484 42.311 1.00 0.00 TIP3 H +ATOM 37247 H2 TIP3 4327 -29.854 -5.086 41.670 1.00 0.00 TIP3 H +ATOM 37248 OH2 TIP3 4328 -30.847 -16.285 44.183 1.00 0.00 TIP3 O +ATOM 37249 H1 TIP3 4328 -30.109 -15.645 44.247 1.00 0.00 TIP3 H +ATOM 37250 H2 TIP3 4328 -31.116 -16.434 45.113 1.00 0.00 TIP3 H +ATOM 37251 OH2 TIP3 4329 -30.259 -15.180 53.353 1.00 0.00 TIP3 O +ATOM 37252 H1 TIP3 4329 -30.225 -14.696 54.203 1.00 0.00 TIP3 H +ATOM 37253 H2 TIP3 4329 -29.664 -15.938 53.470 1.00 0.00 TIP3 H +ATOM 37254 OH2 TIP3 4330 -30.010 -19.234 45.071 1.00 0.00 TIP3 O +ATOM 37255 H1 TIP3 4330 -30.352 -18.587 45.704 1.00 0.00 TIP3 H +ATOM 37256 H2 TIP3 4330 -29.320 -18.688 44.624 1.00 0.00 TIP3 H +ATOM 37257 OH2 TIP3 4331 -33.036 -4.919 42.241 1.00 0.00 TIP3 O +ATOM 37258 H1 TIP3 4331 -32.918 -4.127 41.661 1.00 0.00 TIP3 H +ATOM 37259 H2 TIP3 4331 -33.277 -4.515 43.106 1.00 0.00 TIP3 H +ATOM 37260 OH2 TIP3 4332 -34.362 -18.109 41.782 1.00 0.00 TIP3 O +ATOM 37261 H1 TIP3 4332 -34.418 -17.225 42.192 1.00 0.00 TIP3 H +ATOM 37262 H2 TIP3 4332 -33.462 -18.375 42.058 1.00 0.00 TIP3 H +ATOM 37263 OH2 TIP3 4333 -24.138 -17.329 54.219 1.00 0.00 TIP3 O +ATOM 37264 H1 TIP3 4333 -25.086 -17.062 54.109 1.00 0.00 TIP3 H +ATOM 37265 H2 TIP3 4333 -23.899 -17.488 53.294 1.00 0.00 TIP3 H +ATOM 37266 OH2 TIP3 4334 -25.506 -13.605 48.197 1.00 0.00 TIP3 O +ATOM 37267 H1 TIP3 4334 -26.341 -14.054 47.959 1.00 0.00 TIP3 H +ATOM 37268 H2 TIP3 4334 -25.020 -14.272 48.733 1.00 0.00 TIP3 H +ATOM 37269 OH2 TIP3 4335 -36.145 -7.688 40.797 1.00 0.00 TIP3 O +ATOM 37270 H1 TIP3 4335 -35.506 -7.061 41.170 1.00 0.00 TIP3 H +ATOM 37271 H2 TIP3 4335 -35.557 -8.154 40.172 1.00 0.00 TIP3 H +ATOM 37272 OH2 TIP3 4336 -37.857 -15.007 39.997 1.00 0.00 TIP3 O +ATOM 37273 H1 TIP3 4336 -37.813 -14.057 40.203 1.00 0.00 TIP3 H +ATOM 37274 H2 TIP3 4336 -38.741 -15.156 39.655 1.00 0.00 TIP3 H +ATOM 37275 OH2 TIP3 4337 -24.448 -4.358 49.844 1.00 0.00 TIP3 O +ATOM 37276 H1 TIP3 4337 -24.528 -3.583 49.259 1.00 0.00 TIP3 H +ATOM 37277 H2 TIP3 4337 -23.503 -4.277 50.064 1.00 0.00 TIP3 H +ATOM 37278 OH2 TIP3 4338 -36.896 -20.253 48.693 1.00 0.00 TIP3 O +ATOM 37279 H1 TIP3 4338 -37.147 -20.225 47.746 1.00 0.00 TIP3 H +ATOM 37280 H2 TIP3 4338 -37.408 -21.041 48.982 1.00 0.00 TIP3 H +ATOM 37281 OH2 TIP3 4339 -38.033 -6.372 44.881 1.00 0.00 TIP3 O +ATOM 37282 H1 TIP3 4339 -38.864 -5.887 44.809 1.00 0.00 TIP3 H +ATOM 37283 H2 TIP3 4339 -37.532 -5.881 44.217 1.00 0.00 TIP3 H +ATOM 37284 OH2 TIP3 4340 -38.469 -4.130 55.862 1.00 0.00 TIP3 O +ATOM 37285 H1 TIP3 4340 -38.301 -3.731 56.732 1.00 0.00 TIP3 H +ATOM 37286 H2 TIP3 4340 -39.327 -4.535 55.973 1.00 0.00 TIP3 H +ATOM 37287 OH2 TIP3 4341 -34.156 -4.741 57.759 1.00 0.00 TIP3 O +ATOM 37288 H1 TIP3 4341 -33.366 -5.224 58.045 1.00 0.00 TIP3 H +ATOM 37289 H2 TIP3 4341 -34.236 -5.040 56.828 1.00 0.00 TIP3 H +ATOM 37290 OH2 TIP3 4342 -30.056 -5.257 38.965 1.00 0.00 TIP3 O +ATOM 37291 H1 TIP3 4342 -30.624 -5.710 39.618 1.00 0.00 TIP3 H +ATOM 37292 H2 TIP3 4342 -29.210 -5.722 39.025 1.00 0.00 TIP3 H +ATOM 37293 OH2 TIP3 4343 -27.679 -6.325 56.514 1.00 0.00 TIP3 O +ATOM 37294 H1 TIP3 4343 -27.968 -7.215 56.816 1.00 0.00 TIP3 H +ATOM 37295 H2 TIP3 4343 -26.901 -6.185 57.095 1.00 0.00 TIP3 H +ATOM 37296 OH2 TIP3 4344 -25.400 -5.468 39.373 1.00 0.00 TIP3 O +ATOM 37297 H1 TIP3 4344 -25.141 -6.297 39.807 1.00 0.00 TIP3 H +ATOM 37298 H2 TIP3 4344 -24.645 -5.245 38.808 1.00 0.00 TIP3 H +ATOM 37299 OH2 TIP3 4345 -38.947 -9.900 57.176 1.00 0.00 TIP3 O +ATOM 37300 H1 TIP3 4345 -38.646 -10.796 56.905 1.00 0.00 TIP3 H +ATOM 37301 H2 TIP3 4345 -39.386 -9.562 56.391 1.00 0.00 TIP3 H +ATOM 37302 OH2 TIP3 4346 -34.555 -9.499 39.140 1.00 0.00 TIP3 O +ATOM 37303 H1 TIP3 4346 -34.490 -10.265 39.737 1.00 0.00 TIP3 H +ATOM 37304 H2 TIP3 4346 -33.822 -9.704 38.526 1.00 0.00 TIP3 H +ATOM 37305 OH2 TIP3 4347 -32.171 -9.871 56.514 1.00 0.00 TIP3 O +ATOM 37306 H1 TIP3 4347 -32.512 -9.525 55.670 1.00 0.00 TIP3 H +ATOM 37307 H2 TIP3 4347 -32.149 -10.851 56.388 1.00 0.00 TIP3 H +ATOM 37308 OH2 TIP3 4348 -28.648 -8.538 39.118 1.00 0.00 TIP3 O +ATOM 37309 H1 TIP3 4348 -29.066 -8.456 40.012 1.00 0.00 TIP3 H +ATOM 37310 H2 TIP3 4348 -28.920 -9.472 38.892 1.00 0.00 TIP3 H +ATOM 37311 OH2 TIP3 4349 -26.518 -10.054 53.915 1.00 0.00 TIP3 O +ATOM 37312 H1 TIP3 4349 -25.718 -9.490 53.874 1.00 0.00 TIP3 H +ATOM 37313 H2 TIP3 4349 -27.192 -9.362 53.963 1.00 0.00 TIP3 H +ATOM 37314 OH2 TIP3 4350 -38.014 -12.653 56.522 1.00 0.00 TIP3 O +ATOM 37315 H1 TIP3 4350 -37.531 -13.491 56.488 1.00 0.00 TIP3 H +ATOM 37316 H2 TIP3 4350 -38.187 -12.599 57.479 1.00 0.00 TIP3 H +ATOM 37317 OH2 TIP3 4351 -33.365 -11.506 41.566 1.00 0.00 TIP3 O +ATOM 37318 H1 TIP3 4351 -33.834 -12.034 42.227 1.00 0.00 TIP3 H +ATOM 37319 H2 TIP3 4351 -33.000 -12.185 40.961 1.00 0.00 TIP3 H +ATOM 37320 OH2 TIP3 4352 -34.012 -13.689 53.911 1.00 0.00 TIP3 O +ATOM 37321 H1 TIP3 4352 -34.702 -13.037 54.115 1.00 0.00 TIP3 H +ATOM 37322 H2 TIP3 4352 -33.631 -13.301 53.106 1.00 0.00 TIP3 H +ATOM 37323 OH2 TIP3 4353 -32.271 -13.253 39.752 1.00 0.00 TIP3 O +ATOM 37324 H1 TIP3 4353 -32.398 -13.360 38.789 1.00 0.00 TIP3 H +ATOM 37325 H2 TIP3 4353 -31.295 -13.250 39.856 1.00 0.00 TIP3 H +ATOM 37326 OH2 TIP3 4354 -28.986 -11.090 57.263 1.00 0.00 TIP3 O +ATOM 37327 H1 TIP3 4354 -28.052 -11.183 57.047 1.00 0.00 TIP3 H +ATOM 37328 H2 TIP3 4354 -29.178 -11.888 57.780 1.00 0.00 TIP3 H +ATOM 37329 OH2 TIP3 4355 -22.884 -11.027 39.161 1.00 0.00 TIP3 O +ATOM 37330 H1 TIP3 4355 -23.258 -11.183 38.287 1.00 0.00 TIP3 H +ATOM 37331 H2 TIP3 4355 -22.826 -10.034 39.114 1.00 0.00 TIP3 H +ATOM 37332 OH2 TIP3 4356 -33.629 -16.306 54.880 1.00 0.00 TIP3 O +ATOM 37333 H1 TIP3 4356 -33.546 -17.022 54.220 1.00 0.00 TIP3 H +ATOM 37334 H2 TIP3 4356 -33.704 -15.498 54.333 1.00 0.00 TIP3 H +ATOM 37335 OH2 TIP3 4357 -33.243 -17.960 52.499 1.00 0.00 TIP3 O +ATOM 37336 H1 TIP3 4357 -32.737 -17.497 51.793 1.00 0.00 TIP3 H +ATOM 37337 H2 TIP3 4357 -34.147 -18.014 52.118 1.00 0.00 TIP3 H +ATOM 37338 OH2 TIP3 4358 -31.737 -12.403 52.739 1.00 0.00 TIP3 O +ATOM 37339 H1 TIP3 4358 -31.002 -12.610 52.158 1.00 0.00 TIP3 H +ATOM 37340 H2 TIP3 4358 -32.126 -11.604 52.351 1.00 0.00 TIP3 H +ATOM 37341 OH2 TIP3 4359 -27.349 -14.708 57.646 1.00 0.00 TIP3 O +ATOM 37342 H1 TIP3 4359 -27.094 -15.640 57.557 1.00 0.00 TIP3 H +ATOM 37343 H2 TIP3 4359 -26.494 -14.253 57.727 1.00 0.00 TIP3 H +ATOM 37344 OH2 TIP3 4360 -25.968 -11.853 55.914 1.00 0.00 TIP3 O +ATOM 37345 H1 TIP3 4360 -26.266 -11.206 55.235 1.00 0.00 TIP3 H +ATOM 37346 H2 TIP3 4360 -25.026 -11.916 55.677 1.00 0.00 TIP3 H +ATOM 37347 OH2 TIP3 4361 -35.224 -15.055 56.835 1.00 0.00 TIP3 O +ATOM 37348 H1 TIP3 4361 -35.996 -15.639 56.681 1.00 0.00 TIP3 H +ATOM 37349 H2 TIP3 4361 -34.604 -15.417 56.176 1.00 0.00 TIP3 H +ATOM 37350 OH2 TIP3 4362 -32.459 -20.523 52.839 1.00 0.00 TIP3 O +ATOM 37351 H1 TIP3 4362 -32.656 -19.564 52.760 1.00 0.00 TIP3 H +ATOM 37352 H2 TIP3 4362 -33.208 -20.897 52.338 1.00 0.00 TIP3 H +ATOM 37353 OH2 TIP3 4363 -31.192 -16.208 56.498 1.00 0.00 TIP3 O +ATOM 37354 H1 TIP3 4363 -31.581 -16.384 57.377 1.00 0.00 TIP3 H +ATOM 37355 H2 TIP3 4363 -31.964 -16.334 55.908 1.00 0.00 TIP3 H +ATOM 37356 OH2 TIP3 4364 -28.486 -17.015 55.659 1.00 0.00 TIP3 O +ATOM 37357 H1 TIP3 4364 -29.452 -16.961 55.715 1.00 0.00 TIP3 H +ATOM 37358 H2 TIP3 4364 -28.246 -17.676 56.341 1.00 0.00 TIP3 H +ATOM 37359 OH2 TIP3 4365 -27.021 -18.414 57.491 1.00 0.00 TIP3 O +ATOM 37360 H1 TIP3 4365 -26.924 -19.390 57.514 1.00 0.00 TIP3 H +ATOM 37361 H2 TIP3 4365 -27.071 -18.137 58.424 1.00 0.00 TIP3 H +ATOM 37362 OH2 TIP3 4366 -37.045 -17.176 56.665 1.00 0.00 TIP3 O +ATOM 37363 H1 TIP3 4366 -36.974 -17.910 56.026 1.00 0.00 TIP3 H +ATOM 37364 H2 TIP3 4366 -37.224 -17.642 57.505 1.00 0.00 TIP3 H +ATOM 37365 OH2 TIP3 4367 -32.267 -21.080 55.630 1.00 0.00 TIP3 O +ATOM 37366 H1 TIP3 4367 -31.620 -21.817 55.580 1.00 0.00 TIP3 H +ATOM 37367 H2 TIP3 4367 -32.376 -20.949 54.668 1.00 0.00 TIP3 H +ATOM 37368 OH2 TIP3 4368 -31.865 -19.496 57.740 1.00 0.00 TIP3 O +ATOM 37369 H1 TIP3 4368 -32.052 -20.036 56.924 1.00 0.00 TIP3 H +ATOM 37370 H2 TIP3 4368 -32.493 -18.752 57.587 1.00 0.00 TIP3 H +ATOM 37371 OH2 TIP3 4369 -32.461 -2.979 40.537 1.00 0.00 TIP3 O +ATOM 37372 H1 TIP3 4369 -31.645 -2.660 40.981 1.00 0.00 TIP3 H +ATOM 37373 H2 TIP3 4369 -32.648 -2.118 40.154 1.00 0.00 TIP3 H +ATOM 37374 OH2 TIP3 4370 -38.653 -7.909 40.200 1.00 0.00 TIP3 O +ATOM 37375 H1 TIP3 4370 -37.702 -7.894 40.470 1.00 0.00 TIP3 H +ATOM 37376 H2 TIP3 4370 -38.681 -8.677 39.592 1.00 0.00 TIP3 H +ATOM 37377 OH2 TIP3 4371 40.441 -2.366 45.125 1.00 0.00 TIP3 O +ATOM 37378 H1 TIP3 4371 39.691 -2.913 44.825 1.00 0.00 TIP3 H +ATOM 37379 H2 TIP3 4371 40.633 -2.995 45.860 1.00 0.00 TIP3 H +ATOM 37380 OH2 TIP3 4372 -38.888 -4.312 46.985 1.00 0.00 TIP3 O +ATOM 37381 H1 TIP3 4372 -39.369 -5.151 47.148 1.00 0.00 TIP3 H +ATOM 37382 H2 TIP3 4372 -38.756 -3.995 47.902 1.00 0.00 TIP3 H +ATOM 37383 OH2 TIP3 4373 -21.706 -3.722 50.041 1.00 0.00 TIP3 O +ATOM 37384 H1 TIP3 4373 -21.731 -3.570 51.001 1.00 0.00 TIP3 H +ATOM 37385 H2 TIP3 4373 -21.019 -3.087 49.809 1.00 0.00 TIP3 H +ATOM 37386 OH2 TIP3 4374 -22.089 -4.114 52.961 1.00 0.00 TIP3 O +ATOM 37387 H1 TIP3 4374 -22.627 -4.853 52.606 1.00 0.00 TIP3 H +ATOM 37388 H2 TIP3 4374 -21.687 -4.508 53.742 1.00 0.00 TIP3 H +ATOM 37389 OH2 TIP3 4375 -23.966 -8.385 57.862 1.00 0.00 TIP3 O +ATOM 37390 H1 TIP3 4375 -24.878 -8.416 58.250 1.00 0.00 TIP3 H +ATOM 37391 H2 TIP3 4375 -23.671 -7.537 58.235 1.00 0.00 TIP3 H +ATOM 37392 OH2 TIP3 4376 -22.368 -10.099 43.066 1.00 0.00 TIP3 O +ATOM 37393 H1 TIP3 4376 -21.572 -9.602 43.328 1.00 0.00 TIP3 H +ATOM 37394 H2 TIP3 4376 -22.436 -10.727 43.820 1.00 0.00 TIP3 H +ATOM 37395 OH2 TIP3 4377 -22.064 -11.984 45.018 1.00 0.00 TIP3 O +ATOM 37396 H1 TIP3 4377 -22.832 -12.434 45.438 1.00 0.00 TIP3 H +ATOM 37397 H2 TIP3 4377 -21.465 -11.843 45.779 1.00 0.00 TIP3 H +ATOM 37398 OH2 TIP3 4378 -22.312 -9.301 50.015 1.00 0.00 TIP3 O +ATOM 37399 H1 TIP3 4378 -21.509 -9.685 49.623 1.00 0.00 TIP3 H +ATOM 37400 H2 TIP3 4378 -22.150 -8.350 49.850 1.00 0.00 TIP3 H +ATOM 37401 OH2 TIP3 4379 -23.691 -6.403 52.312 1.00 0.00 TIP3 O +ATOM 37402 H1 TIP3 4379 -24.394 -5.981 52.827 1.00 0.00 TIP3 H +ATOM 37403 H2 TIP3 4379 -24.228 -6.759 51.567 1.00 0.00 TIP3 H +ATOM 37404 OH2 TIP3 4380 -21.773 -12.062 41.443 1.00 0.00 TIP3 O +ATOM 37405 H1 TIP3 4380 -22.377 -11.604 40.816 1.00 0.00 TIP3 H +ATOM 37406 H2 TIP3 4380 -21.837 -11.398 42.166 1.00 0.00 TIP3 H +ATOM 37407 OH2 TIP3 4381 -23.815 -15.073 40.029 1.00 0.00 TIP3 O +ATOM 37408 H1 TIP3 4381 -23.947 -14.400 39.354 1.00 0.00 TIP3 H +ATOM 37409 H2 TIP3 4381 -23.792 -15.915 39.508 1.00 0.00 TIP3 H +ATOM 37410 OH2 TIP3 4382 -24.210 -13.498 45.632 1.00 0.00 TIP3 O +ATOM 37411 H1 TIP3 4382 -24.374 -14.447 45.552 1.00 0.00 TIP3 H +ATOM 37412 H2 TIP3 4382 -24.531 -13.313 46.535 1.00 0.00 TIP3 H +ATOM 37413 OH2 TIP3 4383 -39.103 -11.483 49.636 1.00 0.00 TIP3 O +ATOM 37414 H1 TIP3 4383 -39.008 -11.566 48.659 1.00 0.00 TIP3 H +ATOM 37415 H2 TIP3 4383 -38.168 -11.529 49.913 1.00 0.00 TIP3 H +ATOM 37416 OH2 TIP3 4384 -23.346 -11.498 55.297 1.00 0.00 TIP3 O +ATOM 37417 H1 TIP3 4384 -22.790 -12.280 55.495 1.00 0.00 TIP3 H +ATOM 37418 H2 TIP3 4384 -22.721 -10.752 55.280 1.00 0.00 TIP3 H +ATOM 37419 OH2 TIP3 4385 -21.988 -13.578 56.167 1.00 0.00 TIP3 O +ATOM 37420 H1 TIP3 4385 -22.865 -13.995 55.984 1.00 0.00 TIP3 H +ATOM 37421 H2 TIP3 4385 -21.435 -14.361 56.323 1.00 0.00 TIP3 H +ATOM 37422 OH2 TIP3 4386 -24.081 -17.509 39.009 1.00 0.00 TIP3 O +ATOM 37423 H1 TIP3 4386 -23.550 -17.956 39.695 1.00 0.00 TIP3 H +ATOM 37424 H2 TIP3 4386 -24.978 -17.850 39.170 1.00 0.00 TIP3 H +ATOM 37425 OH2 TIP3 4387 -24.603 -15.910 43.993 1.00 0.00 TIP3 O +ATOM 37426 H1 TIP3 4387 -24.309 -16.831 44.193 1.00 0.00 TIP3 H +ATOM 37427 H2 TIP3 4387 -23.761 -15.515 43.756 1.00 0.00 TIP3 H +ATOM 37428 OH2 TIP3 4388 -23.909 -15.366 49.521 1.00 0.00 TIP3 O +ATOM 37429 H1 TIP3 4388 -22.950 -15.142 49.505 1.00 0.00 TIP3 H +ATOM 37430 H2 TIP3 4388 -24.121 -15.243 50.451 1.00 0.00 TIP3 H +ATOM 37431 OH2 TIP3 4389 -23.808 -14.618 52.354 1.00 0.00 TIP3 O +ATOM 37432 H1 TIP3 4389 -24.737 -14.383 52.584 1.00 0.00 TIP3 H +ATOM 37433 H2 TIP3 4389 -23.455 -13.757 52.045 1.00 0.00 TIP3 H +ATOM 37434 OH2 TIP3 4390 -39.549 -16.011 55.835 1.00 0.00 TIP3 O +ATOM 37435 H1 TIP3 4390 -38.636 -16.300 55.948 1.00 0.00 TIP3 H +ATOM 37436 H2 TIP3 4390 -40.082 -16.772 56.091 1.00 0.00 TIP3 H +ATOM 37437 OH2 TIP3 4391 -21.527 -20.517 57.600 1.00 0.00 TIP3 O +ATOM 37438 H1 TIP3 4391 -21.196 -21.212 57.008 1.00 0.00 TIP3 H +ATOM 37439 H2 TIP3 4391 -21.461 -19.721 57.042 1.00 0.00 TIP3 H +ATOM 37440 OH2 TIP3 4392 -23.874 -18.596 44.117 1.00 0.00 TIP3 O +ATOM 37441 H1 TIP3 4392 -23.635 -19.024 44.972 1.00 0.00 TIP3 H +ATOM 37442 H2 TIP3 4392 -24.452 -19.265 43.691 1.00 0.00 TIP3 H +ATOM 37443 OH2 TIP3 4393 -38.319 -17.882 48.784 1.00 0.00 TIP3 O +ATOM 37444 H1 TIP3 4393 -37.881 -18.695 49.086 1.00 0.00 TIP3 H +ATOM 37445 H2 TIP3 4393 -37.844 -17.169 49.224 1.00 0.00 TIP3 H +ATOM 37446 OH2 TIP3 4394 -40.108 -14.232 49.686 1.00 0.00 TIP3 O +ATOM 37447 H1 TIP3 4394 -39.610 -14.795 49.072 1.00 0.00 TIP3 H +ATOM 37448 H2 TIP3 4394 -39.379 -13.764 50.071 1.00 0.00 TIP3 H +ATOM 37449 OH2 TIP3 4395 -22.037 -18.422 55.912 1.00 0.00 TIP3 O +ATOM 37450 H1 TIP3 4395 -22.996 -18.253 55.964 1.00 0.00 TIP3 H +ATOM 37451 H2 TIP3 4395 -22.059 -19.094 55.215 1.00 0.00 TIP3 H +ATOM 37452 OH2 TIP3 4396 -22.072 -18.594 40.688 1.00 0.00 TIP3 O +ATOM 37453 H1 TIP3 4396 -21.699 -19.321 40.134 1.00 0.00 TIP3 H +ATOM 37454 H2 TIP3 4396 -21.319 -17.987 40.735 1.00 0.00 TIP3 H +ATOM 37455 OH2 TIP3 4397 -39.108 -18.623 43.380 1.00 0.00 TIP3 O +ATOM 37456 H1 TIP3 4397 -40.096 -18.752 43.342 1.00 0.00 TIP3 H +ATOM 37457 H2 TIP3 4397 -39.051 -17.905 42.720 1.00 0.00 TIP3 H +ATOM 37458 OH2 TIP3 4398 -25.014 -3.776 45.703 1.00 0.00 TIP3 O +ATOM 37459 H1 TIP3 4398 -24.404 -4.118 44.998 1.00 0.00 TIP3 H +ATOM 37460 H2 TIP3 4398 -24.405 -3.626 46.430 1.00 0.00 TIP3 H +ATOM 37461 OH2 TIP3 4399 40.742 -19.743 51.821 1.00 0.00 TIP3 O +ATOM 37462 H1 TIP3 4399 40.213 -20.107 52.558 1.00 0.00 TIP3 H +ATOM 37463 H2 TIP3 4399 40.136 -19.060 51.455 1.00 0.00 TIP3 H +ATOM 37464 OH2 TIP3 4400 -37.533 -6.851 56.277 1.00 0.00 TIP3 O +ATOM 37465 H1 TIP3 4400 -38.244 -6.418 55.781 1.00 0.00 TIP3 H +ATOM 37466 H2 TIP3 4400 -37.798 -6.730 57.197 1.00 0.00 TIP3 H +ATOM 37467 OH2 TIP3 4401 -34.433 -5.555 52.719 1.00 0.00 TIP3 O +ATOM 37468 H1 TIP3 4401 -35.084 -4.959 52.299 1.00 0.00 TIP3 H +ATOM 37469 H2 TIP3 4401 -33.689 -5.538 52.104 1.00 0.00 TIP3 H +ATOM 37470 OH2 TIP3 4402 -30.321 -4.283 55.391 1.00 0.00 TIP3 O +ATOM 37471 H1 TIP3 4402 -30.288 -4.626 56.320 1.00 0.00 TIP3 H +ATOM 37472 H2 TIP3 4402 -29.416 -3.905 55.307 1.00 0.00 TIP3 H +ATOM 37473 OH2 TIP3 4403 -28.035 -3.075 54.766 1.00 0.00 TIP3 O +ATOM 37474 H1 TIP3 4403 -27.224 -3.548 54.543 1.00 0.00 TIP3 H +ATOM 37475 H2 TIP3 4403 -27.705 -2.552 55.535 1.00 0.00 TIP3 H +ATOM 37476 OH2 TIP3 4404 -23.027 -20.352 53.861 1.00 0.00 TIP3 O +ATOM 37477 H1 TIP3 4404 -23.873 -20.137 53.431 1.00 0.00 TIP3 H +ATOM 37478 H2 TIP3 4404 -22.885 -21.246 53.450 1.00 0.00 TIP3 H +ATOM 37479 OH2 TIP3 4405 -37.219 -2.469 52.487 1.00 0.00 TIP3 O +ATOM 37480 H1 TIP3 4405 -38.044 -2.056 52.138 1.00 0.00 TIP3 H +ATOM 37481 H2 TIP3 4405 -37.526 -2.659 53.388 1.00 0.00 TIP3 H +ATOM 37482 OH2 TIP3 4406 -34.703 -2.815 51.561 1.00 0.00 TIP3 O +ATOM 37483 H1 TIP3 4406 -35.614 -2.768 51.956 1.00 0.00 TIP3 H +ATOM 37484 H2 TIP3 4406 -34.865 -2.338 50.744 1.00 0.00 TIP3 H +ATOM 37485 OH2 TIP3 4407 -30.134 -3.005 50.755 1.00 0.00 TIP3 O +ATOM 37486 H1 TIP3 4407 -30.476 -2.416 50.059 1.00 0.00 TIP3 H +ATOM 37487 H2 TIP3 4407 -29.936 -2.289 51.412 1.00 0.00 TIP3 H +ATOM 37488 OH2 TIP3 4408 -27.706 -4.125 51.686 1.00 0.00 TIP3 O +ATOM 37489 H1 TIP3 4408 -28.432 -3.761 51.152 1.00 0.00 TIP3 H +ATOM 37490 H2 TIP3 4408 -27.127 -3.333 51.714 1.00 0.00 TIP3 H +ATOM 37491 OH2 TIP3 4409 -25.314 -2.665 51.954 1.00 0.00 TIP3 O +ATOM 37492 H1 TIP3 4409 -25.198 -1.690 51.808 1.00 0.00 TIP3 H +ATOM 37493 H2 TIP3 4409 -24.909 -3.001 51.132 1.00 0.00 TIP3 H +ATOM 37494 OH2 TIP3 4410 -37.633 -3.703 49.305 1.00 0.00 TIP3 O +ATOM 37495 H1 TIP3 4410 -37.980 -4.092 50.143 1.00 0.00 TIP3 H +ATOM 37496 H2 TIP3 4410 -36.898 -4.282 49.032 1.00 0.00 TIP3 H +ATOM 37497 OH2 TIP3 4411 -35.719 -5.142 48.071 1.00 0.00 TIP3 O +ATOM 37498 H1 TIP3 4411 -35.895 -6.053 48.385 1.00 0.00 TIP3 H +ATOM 37499 H2 TIP3 4411 -34.871 -4.959 48.529 1.00 0.00 TIP3 H +ATOM 37500 OH2 TIP3 4412 -33.119 -4.631 48.991 1.00 0.00 TIP3 O +ATOM 37501 H1 TIP3 4412 -32.956 -5.545 48.699 1.00 0.00 TIP3 H +ATOM 37502 H2 TIP3 4412 -33.061 -4.699 49.955 1.00 0.00 TIP3 H +ATOM 37503 OH2 TIP3 4413 -29.649 -18.973 48.118 1.00 0.00 TIP3 O +ATOM 37504 H1 TIP3 4413 -30.330 -19.599 48.418 1.00 0.00 TIP3 H +ATOM 37505 H2 TIP3 4413 -29.105 -19.523 47.544 1.00 0.00 TIP3 H +ATOM 37506 OH2 TIP3 4414 -24.482 -20.949 48.119 1.00 0.00 TIP3 O +ATOM 37507 H1 TIP3 4414 -23.893 -20.324 47.632 1.00 0.00 TIP3 H +ATOM 37508 H2 TIP3 4414 -25.383 -20.590 47.958 1.00 0.00 TIP3 H +ATOM 37509 OH2 TIP3 4415 -22.850 -19.644 46.414 1.00 0.00 TIP3 O +ATOM 37510 H1 TIP3 4415 -22.165 -20.249 46.043 1.00 0.00 TIP3 H +ATOM 37511 H2 TIP3 4415 -22.312 -18.833 46.567 1.00 0.00 TIP3 H +ATOM 37512 OH2 TIP3 4416 -37.223 -20.334 45.954 1.00 0.00 TIP3 O +ATOM 37513 H1 TIP3 4416 -38.039 -20.479 45.426 1.00 0.00 TIP3 H +ATOM 37514 H2 TIP3 4416 -36.852 -21.241 45.927 1.00 0.00 TIP3 H +ATOM 37515 OH2 TIP3 4417 -38.337 -20.626 41.716 1.00 0.00 TIP3 O +ATOM 37516 H1 TIP3 4417 -37.995 -19.973 41.099 1.00 0.00 TIP3 H +ATOM 37517 H2 TIP3 4417 -39.006 -20.107 42.197 1.00 0.00 TIP3 H +ATOM 37518 OH2 TIP3 4418 -32.849 -20.403 45.771 1.00 0.00 TIP3 O +ATOM 37519 H1 TIP3 4418 -31.935 -20.115 45.627 1.00 0.00 TIP3 H +ATOM 37520 H2 TIP3 4418 -32.836 -20.648 46.699 1.00 0.00 TIP3 H +ATOM 37521 OH2 TIP3 4419 -27.056 -20.436 47.364 1.00 0.00 TIP3 O +ATOM 37522 H1 TIP3 4419 -27.165 -20.280 46.416 1.00 0.00 TIP3 H +ATOM 37523 H2 TIP3 4419 -27.455 -21.327 47.495 1.00 0.00 TIP3 H +ATOM 37524 OH2 TIP3 4420 -25.830 -20.389 43.060 1.00 0.00 TIP3 O +ATOM 37525 H1 TIP3 4420 -26.593 -19.806 42.928 1.00 0.00 TIP3 H +ATOM 37526 H2 TIP3 4420 -26.259 -21.234 43.337 1.00 0.00 TIP3 H +ATOM 37527 OH2 TIP3 4421 -38.654 -4.654 42.746 1.00 0.00 TIP3 O +ATOM 37528 H1 TIP3 4421 -39.203 -4.675 41.957 1.00 0.00 TIP3 H +ATOM 37529 H2 TIP3 4421 -38.564 -3.689 42.844 1.00 0.00 TIP3 H +ATOM 37530 OH2 TIP3 4422 -36.625 -18.564 40.085 1.00 0.00 TIP3 O +ATOM 37531 H1 TIP3 4422 -36.178 -19.336 39.706 1.00 0.00 TIP3 H +ATOM 37532 H2 TIP3 4422 -36.013 -18.340 40.812 1.00 0.00 TIP3 H +ATOM 37533 OH2 TIP3 4423 -31.682 -18.435 42.604 1.00 0.00 TIP3 O +ATOM 37534 H1 TIP3 4423 -31.393 -19.000 43.338 1.00 0.00 TIP3 H +ATOM 37535 H2 TIP3 4423 -31.550 -17.559 43.024 1.00 0.00 TIP3 H +ATOM 37536 OH2 TIP3 4424 -29.680 -3.494 41.074 1.00 0.00 TIP3 O +ATOM 37537 H1 TIP3 4424 -28.845 -3.063 40.823 1.00 0.00 TIP3 H +ATOM 37538 H2 TIP3 4424 -29.989 -3.828 40.220 1.00 0.00 TIP3 H +ATOM 37539 OH2 TIP3 4425 -23.190 -4.177 43.982 1.00 0.00 TIP3 O +ATOM 37540 H1 TIP3 4425 -23.256 -4.846 43.260 1.00 0.00 TIP3 H +ATOM 37541 H2 TIP3 4425 -23.083 -3.346 43.464 1.00 0.00 TIP3 H +ATOM 37542 OH2 TIP3 4426 -37.411 -19.794 55.534 1.00 0.00 TIP3 O +ATOM 37543 H1 TIP3 4426 -37.832 -20.655 55.711 1.00 0.00 TIP3 H +ATOM 37544 H2 TIP3 4426 -36.486 -19.917 55.837 1.00 0.00 TIP3 H +ATOM 37545 OH2 TIP3 4427 -35.302 -20.379 57.215 1.00 0.00 TIP3 O +ATOM 37546 H1 TIP3 4427 -34.501 -20.765 56.819 1.00 0.00 TIP3 H +ATOM 37547 H2 TIP3 4427 -35.784 -21.192 57.448 1.00 0.00 TIP3 H +ATOM 37548 OH2 TIP3 4428 -36.826 -3.696 39.642 1.00 0.00 TIP3 O +ATOM 37549 H1 TIP3 4428 -37.075 -3.393 40.524 1.00 0.00 TIP3 H +ATOM 37550 H2 TIP3 4428 -35.997 -4.185 39.801 1.00 0.00 TIP3 H +ATOM 37551 OH2 TIP3 4429 -27.007 -21.139 57.259 1.00 0.00 TIP3 O +ATOM 37552 H1 TIP3 4429 -26.890 -21.641 58.085 1.00 0.00 TIP3 H +ATOM 37553 H2 TIP3 4429 -26.099 -21.175 56.886 1.00 0.00 TIP3 H +ATOM 37554 OH2 TIP3 4430 -23.753 -5.077 55.805 1.00 0.00 TIP3 O +ATOM 37555 H1 TIP3 4430 -24.565 -5.205 55.269 1.00 0.00 TIP3 H +ATOM 37556 H2 TIP3 4430 -23.888 -4.128 56.021 1.00 0.00 TIP3 H +ATOM 37557 OH2 TIP3 4431 -9.313 -11.181 45.811 1.00 0.00 TIP3 O +ATOM 37558 H1 TIP3 4431 -9.387 -10.204 45.839 1.00 0.00 TIP3 H +ATOM 37559 H2 TIP3 4431 -10.080 -11.430 45.273 1.00 0.00 TIP3 H +ATOM 37560 OH2 TIP3 4432 -10.408 -12.037 49.290 1.00 0.00 TIP3 O +ATOM 37561 H1 TIP3 4432 -10.507 -12.595 50.070 1.00 0.00 TIP3 H +ATOM 37562 H2 TIP3 4432 -10.904 -12.509 48.605 1.00 0.00 TIP3 H +ATOM 37563 OH2 TIP3 4433 -18.151 -12.240 50.903 1.00 0.00 TIP3 O +ATOM 37564 H1 TIP3 4433 -17.994 -12.978 51.520 1.00 0.00 TIP3 H +ATOM 37565 H2 TIP3 4433 -17.364 -11.698 51.056 1.00 0.00 TIP3 H +ATOM 37566 OH2 TIP3 4434 -6.803 -9.037 47.608 1.00 0.00 TIP3 O +ATOM 37567 H1 TIP3 4434 -7.246 -9.710 48.134 1.00 0.00 TIP3 H +ATOM 37568 H2 TIP3 4434 -6.767 -8.313 48.261 1.00 0.00 TIP3 H +ATOM 37569 OH2 TIP3 4435 -17.234 -7.814 49.326 1.00 0.00 TIP3 O +ATOM 37570 H1 TIP3 4435 -17.508 -8.710 49.046 1.00 0.00 TIP3 H +ATOM 37571 H2 TIP3 4435 -16.266 -7.959 49.370 1.00 0.00 TIP3 H +ATOM 37572 OH2 TIP3 4436 -20.553 -14.280 44.802 1.00 0.00 TIP3 O +ATOM 37573 H1 TIP3 4436 -21.026 -13.428 44.825 1.00 0.00 TIP3 H +ATOM 37574 H2 TIP3 4436 -21.174 -14.858 44.354 1.00 0.00 TIP3 H +ATOM 37575 OH2 TIP3 4437 -19.836 -12.049 47.044 1.00 0.00 TIP3 O +ATOM 37576 H1 TIP3 4437 -19.531 -12.883 47.460 1.00 0.00 TIP3 H +ATOM 37577 H2 TIP3 4437 -19.191 -11.916 46.339 1.00 0.00 TIP3 H +ATOM 37578 OH2 TIP3 4438 -9.662 -3.797 47.830 1.00 0.00 TIP3 O +ATOM 37579 H1 TIP3 4438 -9.032 -4.504 47.541 1.00 0.00 TIP3 H +ATOM 37580 H2 TIP3 4438 -9.972 -4.217 48.645 1.00 0.00 TIP3 H +ATOM 37581 OH2 TIP3 4439 -12.167 -9.935 49.980 1.00 0.00 TIP3 O +ATOM 37582 H1 TIP3 4439 -11.783 -10.202 49.131 1.00 0.00 TIP3 H +ATOM 37583 H2 TIP3 4439 -11.479 -9.293 50.260 1.00 0.00 TIP3 H +ATOM 37584 OH2 TIP3 4440 -3.567 -17.851 50.471 1.00 0.00 TIP3 O +ATOM 37585 H1 TIP3 4440 -3.337 -17.338 51.279 1.00 0.00 TIP3 H +ATOM 37586 H2 TIP3 4440 -2.922 -17.478 49.852 1.00 0.00 TIP3 H +ATOM 37587 OH2 TIP3 4441 -8.892 -15.078 50.141 1.00 0.00 TIP3 O +ATOM 37588 H1 TIP3 4441 -8.786 -16.047 50.165 1.00 0.00 TIP3 H +ATOM 37589 H2 TIP3 4441 -9.069 -14.967 49.187 1.00 0.00 TIP3 H +ATOM 37590 OH2 TIP3 4442 -15.881 -16.983 47.314 1.00 0.00 TIP3 O +ATOM 37591 H1 TIP3 4442 -15.684 -16.186 46.791 1.00 0.00 TIP3 H +ATOM 37592 H2 TIP3 4442 -16.202 -17.592 46.618 1.00 0.00 TIP3 H +ATOM 37593 OH2 TIP3 4443 -8.098 -16.925 45.686 1.00 0.00 TIP3 O +ATOM 37594 H1 TIP3 4443 -7.484 -17.238 46.388 1.00 0.00 TIP3 H +ATOM 37595 H2 TIP3 4443 -7.503 -16.333 45.206 1.00 0.00 TIP3 H +ATOM 37596 OH2 TIP3 4444 -19.226 -14.576 48.050 1.00 0.00 TIP3 O +ATOM 37597 H1 TIP3 4444 -18.561 -15.103 48.524 1.00 0.00 TIP3 H +ATOM 37598 H2 TIP3 4444 -19.081 -14.897 47.146 1.00 0.00 TIP3 H +ATOM 37599 OH2 TIP3 4445 -14.075 -13.022 47.422 1.00 0.00 TIP3 O +ATOM 37600 H1 TIP3 4445 -13.366 -13.598 47.761 1.00 0.00 TIP3 H +ATOM 37601 H2 TIP3 4445 -14.554 -13.659 46.856 1.00 0.00 TIP3 H +ATOM 37602 OH2 TIP3 4446 -3.108 -16.516 52.745 1.00 0.00 TIP3 O +ATOM 37603 H1 TIP3 4446 -3.679 -15.723 52.633 1.00 0.00 TIP3 H +ATOM 37604 H2 TIP3 4446 -3.080 -16.601 53.709 1.00 0.00 TIP3 H +ATOM 37605 OH2 TIP3 4447 -16.911 -18.057 51.392 1.00 0.00 TIP3 O +ATOM 37606 H1 TIP3 4447 -17.181 -17.527 50.613 1.00 0.00 TIP3 H +ATOM 37607 H2 TIP3 4447 -17.596 -17.862 52.057 1.00 0.00 TIP3 H +ATOM 37608 OH2 TIP3 4448 -9.636 -8.607 44.934 1.00 0.00 TIP3 O +ATOM 37609 H1 TIP3 4448 -9.860 -8.854 44.029 1.00 0.00 TIP3 H +ATOM 37610 H2 TIP3 4448 -9.942 -7.671 44.972 1.00 0.00 TIP3 H +ATOM 37611 OH2 TIP3 4449 -14.452 -10.462 51.624 1.00 0.00 TIP3 O +ATOM 37612 H1 TIP3 4449 -15.119 -9.781 51.841 1.00 0.00 TIP3 H +ATOM 37613 H2 TIP3 4449 -13.729 -9.912 51.257 1.00 0.00 TIP3 H +ATOM 37614 OH2 TIP3 4450 -6.286 -17.526 47.699 1.00 0.00 TIP3 O +ATOM 37615 H1 TIP3 4450 -6.477 -18.315 48.214 1.00 0.00 TIP3 H +ATOM 37616 H2 TIP3 4450 -5.559 -17.131 48.208 1.00 0.00 TIP3 H +ATOM 37617 OH2 TIP3 4451 -17.313 -16.240 49.418 1.00 0.00 TIP3 O +ATOM 37618 H1 TIP3 4451 -16.673 -15.558 49.720 1.00 0.00 TIP3 H +ATOM 37619 H2 TIP3 4451 -16.810 -16.652 48.665 1.00 0.00 TIP3 H +ATOM 37620 OH2 TIP3 4452 -15.973 -8.427 52.433 1.00 0.00 TIP3 O +ATOM 37621 H1 TIP3 4452 -15.988 -7.519 52.077 1.00 0.00 TIP3 H +ATOM 37622 H2 TIP3 4452 -16.867 -8.487 52.851 1.00 0.00 TIP3 H +ATOM 37623 OH2 TIP3 4453 -19.877 -8.865 43.190 1.00 0.00 TIP3 O +ATOM 37624 H1 TIP3 4453 -20.103 -8.470 42.328 1.00 0.00 TIP3 H +ATOM 37625 H2 TIP3 4453 -19.804 -8.072 43.755 1.00 0.00 TIP3 H +ATOM 37626 OH2 TIP3 4454 -6.172 -7.171 49.871 1.00 0.00 TIP3 O +ATOM 37627 H1 TIP3 4454 -7.134 -7.087 50.083 1.00 0.00 TIP3 H +ATOM 37628 H2 TIP3 4454 -5.970 -6.227 49.751 1.00 0.00 TIP3 H +ATOM 37629 OH2 TIP3 4455 -5.983 -18.872 51.344 1.00 0.00 TIP3 O +ATOM 37630 H1 TIP3 4455 -6.694 -18.233 51.188 1.00 0.00 TIP3 H +ATOM 37631 H2 TIP3 4455 -5.215 -18.474 50.879 1.00 0.00 TIP3 H +ATOM 37632 OH2 TIP3 4456 -13.784 -21.360 48.270 1.00 0.00 TIP3 O +ATOM 37633 H1 TIP3 4456 -13.006 -21.771 48.664 1.00 0.00 TIP3 H +ATOM 37634 H2 TIP3 4456 -13.945 -20.644 48.935 1.00 0.00 TIP3 H +ATOM 37635 OH2 TIP3 4457 -7.990 -5.376 46.558 1.00 0.00 TIP3 O +ATOM 37636 H1 TIP3 4457 -7.607 -6.115 46.050 1.00 0.00 TIP3 H +ATOM 37637 H2 TIP3 4457 -7.507 -4.607 46.186 1.00 0.00 TIP3 H +ATOM 37638 OH2 TIP3 4458 -6.751 -7.466 45.062 1.00 0.00 TIP3 O +ATOM 37639 H1 TIP3 4458 -7.083 -8.140 44.450 1.00 0.00 TIP3 H +ATOM 37640 H2 TIP3 4458 -6.740 -7.959 45.904 1.00 0.00 TIP3 H +ATOM 37641 OH2 TIP3 4459 -5.232 -8.822 53.582 1.00 0.00 TIP3 O +ATOM 37642 H1 TIP3 4459 -5.070 -9.522 52.909 1.00 0.00 TIP3 H +ATOM 37643 H2 TIP3 4459 -4.947 -8.026 53.091 1.00 0.00 TIP3 H +ATOM 37644 OH2 TIP3 4460 -10.725 -12.021 43.298 1.00 0.00 TIP3 O +ATOM 37645 H1 TIP3 4460 -11.394 -11.365 43.008 1.00 0.00 TIP3 H +ATOM 37646 H2 TIP3 4460 -9.959 -11.802 42.748 1.00 0.00 TIP3 H +ATOM 37647 OH2 TIP3 4461 -10.989 -13.755 40.430 1.00 0.00 TIP3 O +ATOM 37648 H1 TIP3 4461 -10.390 -13.748 41.196 1.00 0.00 TIP3 H +ATOM 37649 H2 TIP3 4461 -10.632 -14.449 39.856 1.00 0.00 TIP3 H +ATOM 37650 OH2 TIP3 4462 -3.296 -12.536 51.561 1.00 0.00 TIP3 O +ATOM 37651 H1 TIP3 4462 -3.912 -11.782 51.624 1.00 0.00 TIP3 H +ATOM 37652 H2 TIP3 4462 -2.759 -12.268 50.791 1.00 0.00 TIP3 H +ATOM 37653 OH2 TIP3 4463 -7.164 -11.755 44.294 1.00 0.00 TIP3 O +ATOM 37654 H1 TIP3 4463 -7.914 -11.507 44.889 1.00 0.00 TIP3 H +ATOM 37655 H2 TIP3 4463 -6.670 -12.388 44.855 1.00 0.00 TIP3 H +ATOM 37656 OH2 TIP3 4464 -7.291 -13.599 53.398 1.00 0.00 TIP3 O +ATOM 37657 H1 TIP3 4464 -7.294 -12.764 53.889 1.00 0.00 TIP3 H +ATOM 37658 H2 TIP3 4464 -7.908 -13.330 52.688 1.00 0.00 TIP3 H +ATOM 37659 OH2 TIP3 4465 -15.617 -11.101 46.173 1.00 0.00 TIP3 O +ATOM 37660 H1 TIP3 4465 -15.933 -11.489 45.321 1.00 0.00 TIP3 H +ATOM 37661 H2 TIP3 4465 -14.995 -11.789 46.499 1.00 0.00 TIP3 H +ATOM 37662 OH2 TIP3 4466 -14.346 -7.760 48.872 1.00 0.00 TIP3 O +ATOM 37663 H1 TIP3 4466 -14.246 -8.225 48.035 1.00 0.00 TIP3 H +ATOM 37664 H2 TIP3 4466 -13.474 -7.933 49.291 1.00 0.00 TIP3 H +ATOM 37665 OH2 TIP3 4467 -15.318 -12.343 49.854 1.00 0.00 TIP3 O +ATOM 37666 H1 TIP3 4467 -14.780 -12.287 49.035 1.00 0.00 TIP3 H +ATOM 37667 H2 TIP3 4467 -14.885 -11.682 50.440 1.00 0.00 TIP3 H +ATOM 37668 OH2 TIP3 4468 -8.508 -6.711 50.909 1.00 0.00 TIP3 O +ATOM 37669 H1 TIP3 4468 -9.272 -6.125 50.990 1.00 0.00 TIP3 H +ATOM 37670 H2 TIP3 4468 -9.007 -7.570 50.895 1.00 0.00 TIP3 H +ATOM 37671 OH2 TIP3 4469 -14.310 -7.849 54.551 1.00 0.00 TIP3 O +ATOM 37672 H1 TIP3 4469 -14.847 -7.212 55.064 1.00 0.00 TIP3 H +ATOM 37673 H2 TIP3 4469 -14.948 -8.112 53.841 1.00 0.00 TIP3 H +ATOM 37674 OH2 TIP3 4470 -8.249 -12.462 42.012 1.00 0.00 TIP3 O +ATOM 37675 H1 TIP3 4470 -7.787 -12.363 42.888 1.00 0.00 TIP3 H +ATOM 37676 H2 TIP3 4470 -7.651 -11.934 41.438 1.00 0.00 TIP3 H +ATOM 37677 OH2 TIP3 4471 -17.427 -11.857 53.710 1.00 0.00 TIP3 O +ATOM 37678 H1 TIP3 4471 -17.266 -11.115 54.325 1.00 0.00 TIP3 H +ATOM 37679 H2 TIP3 4471 -18.337 -11.652 53.447 1.00 0.00 TIP3 H +ATOM 37680 OH2 TIP3 4472 -10.584 -5.815 45.348 1.00 0.00 TIP3 O +ATOM 37681 H1 TIP3 4472 -10.214 -5.551 46.194 1.00 0.00 TIP3 H +ATOM 37682 H2 TIP3 4472 -11.207 -5.099 45.187 1.00 0.00 TIP3 H +ATOM 37683 OH2 TIP3 4473 -16.088 -5.872 55.293 1.00 0.00 TIP3 O +ATOM 37684 H1 TIP3 4473 -16.114 -5.956 54.315 1.00 0.00 TIP3 H +ATOM 37685 H2 TIP3 4473 -17.022 -6.049 55.486 1.00 0.00 TIP3 H +ATOM 37686 OH2 TIP3 4474 -4.618 -20.765 41.934 1.00 0.00 TIP3 O +ATOM 37687 H1 TIP3 4474 -5.588 -20.716 42.084 1.00 0.00 TIP3 H +ATOM 37688 H2 TIP3 4474 -4.431 -19.981 41.388 1.00 0.00 TIP3 H +ATOM 37689 OH2 TIP3 4475 -16.693 -12.101 43.843 1.00 0.00 TIP3 O +ATOM 37690 H1 TIP3 4475 -16.957 -11.323 43.310 1.00 0.00 TIP3 H +ATOM 37691 H2 TIP3 4475 -17.298 -12.784 43.554 1.00 0.00 TIP3 H +ATOM 37692 OH2 TIP3 4476 -3.522 -6.444 40.110 1.00 0.00 TIP3 O +ATOM 37693 H1 TIP3 4476 -3.287 -5.536 40.387 1.00 0.00 TIP3 H +ATOM 37694 H2 TIP3 4476 -2.625 -6.829 40.207 1.00 0.00 TIP3 H +ATOM 37695 OH2 TIP3 4477 -20.591 -9.563 52.698 1.00 0.00 TIP3 O +ATOM 37696 H1 TIP3 4477 -21.009 -9.677 51.825 1.00 0.00 TIP3 H +ATOM 37697 H2 TIP3 4477 -20.433 -10.513 52.884 1.00 0.00 TIP3 H +ATOM 37698 OH2 TIP3 4478 -20.804 -6.926 49.506 1.00 0.00 TIP3 O +ATOM 37699 H1 TIP3 4478 -19.845 -7.020 49.420 1.00 0.00 TIP3 H +ATOM 37700 H2 TIP3 4478 -20.875 -6.078 49.957 1.00 0.00 TIP3 H +ATOM 37701 OH2 TIP3 4479 -2.610 -6.179 55.186 1.00 0.00 TIP3 O +ATOM 37702 H1 TIP3 4479 -2.660 -7.138 55.148 1.00 0.00 TIP3 H +ATOM 37703 H2 TIP3 4479 -3.494 -5.969 55.553 1.00 0.00 TIP3 H +ATOM 37704 OH2 TIP3 4480 -11.736 -6.746 54.150 1.00 0.00 TIP3 O +ATOM 37705 H1 TIP3 4480 -11.932 -5.859 54.457 1.00 0.00 TIP3 H +ATOM 37706 H2 TIP3 4480 -12.622 -7.179 54.191 1.00 0.00 TIP3 H +ATOM 37707 OH2 TIP3 4481 -11.114 -2.940 43.775 1.00 0.00 TIP3 O +ATOM 37708 H1 TIP3 4481 -11.295 -2.991 42.823 1.00 0.00 TIP3 H +ATOM 37709 H2 TIP3 4481 -11.144 -1.984 43.968 1.00 0.00 TIP3 H +ATOM 37710 OH2 TIP3 4482 -17.500 -4.055 45.636 1.00 0.00 TIP3 O +ATOM 37711 H1 TIP3 4482 -17.363 -4.461 46.520 1.00 0.00 TIP3 H +ATOM 37712 H2 TIP3 4482 -18.370 -4.431 45.405 1.00 0.00 TIP3 H +ATOM 37713 OH2 TIP3 4483 -8.112 -3.731 41.116 1.00 0.00 TIP3 O +ATOM 37714 H1 TIP3 4483 -7.507 -4.452 40.881 1.00 0.00 TIP3 H +ATOM 37715 H2 TIP3 4483 -8.114 -3.857 42.106 1.00 0.00 TIP3 H +ATOM 37716 OH2 TIP3 4484 -8.428 -3.776 43.725 1.00 0.00 TIP3 O +ATOM 37717 H1 TIP3 4484 -9.397 -3.698 43.839 1.00 0.00 TIP3 H +ATOM 37718 H2 TIP3 4484 -8.238 -4.554 44.269 1.00 0.00 TIP3 H +ATOM 37719 OH2 TIP3 4485 -5.507 -14.721 55.659 1.00 0.00 TIP3 O +ATOM 37720 H1 TIP3 4485 -5.930 -14.292 54.900 1.00 0.00 TIP3 H +ATOM 37721 H2 TIP3 4485 -5.465 -15.642 55.340 1.00 0.00 TIP3 H +ATOM 37722 OH2 TIP3 4486 -18.297 -8.286 53.671 1.00 0.00 TIP3 O +ATOM 37723 H1 TIP3 4486 -18.075 -8.752 54.506 1.00 0.00 TIP3 H +ATOM 37724 H2 TIP3 4486 -19.137 -8.701 53.390 1.00 0.00 TIP3 H +ATOM 37725 OH2 TIP3 4487 -15.673 -19.777 49.611 1.00 0.00 TIP3 O +ATOM 37726 H1 TIP3 4487 -16.554 -19.943 49.234 1.00 0.00 TIP3 H +ATOM 37727 H2 TIP3 4487 -15.772 -18.939 50.074 1.00 0.00 TIP3 H +ATOM 37728 OH2 TIP3 4488 -10.888 -20.213 52.973 1.00 0.00 TIP3 O +ATOM 37729 H1 TIP3 4488 -10.564 -20.651 53.781 1.00 0.00 TIP3 H +ATOM 37730 H2 TIP3 4488 -11.876 -20.285 53.017 1.00 0.00 TIP3 H +ATOM 37731 OH2 TIP3 4489 -7.657 -16.343 53.839 1.00 0.00 TIP3 O +ATOM 37732 H1 TIP3 4489 -8.215 -16.554 54.623 1.00 0.00 TIP3 H +ATOM 37733 H2 TIP3 4489 -7.804 -15.405 53.641 1.00 0.00 TIP3 H +ATOM 37734 OH2 TIP3 4490 -6.751 -11.493 39.819 1.00 0.00 TIP3 O +ATOM 37735 H1 TIP3 4490 -6.776 -11.626 38.838 1.00 0.00 TIP3 H +ATOM 37736 H2 TIP3 4490 -5.875 -11.052 39.860 1.00 0.00 TIP3 H +ATOM 37737 OH2 TIP3 4491 -11.298 -17.544 40.259 1.00 0.00 TIP3 O +ATOM 37738 H1 TIP3 4491 -11.640 -17.675 41.162 1.00 0.00 TIP3 H +ATOM 37739 H2 TIP3 4491 -11.575 -18.411 39.902 1.00 0.00 TIP3 H +ATOM 37740 OH2 TIP3 4492 -15.494 -14.833 50.873 1.00 0.00 TIP3 O +ATOM 37741 H1 TIP3 4492 -16.232 -14.846 51.499 1.00 0.00 TIP3 H +ATOM 37742 H2 TIP3 4492 -15.545 -13.936 50.471 1.00 0.00 TIP3 H +ATOM 37743 OH2 TIP3 4493 -15.512 -14.795 45.698 1.00 0.00 TIP3 O +ATOM 37744 H1 TIP3 4493 -16.462 -15.008 45.590 1.00 0.00 TIP3 H +ATOM 37745 H2 TIP3 4493 -15.167 -15.062 44.824 1.00 0.00 TIP3 H +ATOM 37746 OH2 TIP3 4494 -9.993 -14.242 44.475 1.00 0.00 TIP3 O +ATOM 37747 H1 TIP3 4494 -10.385 -13.425 44.098 1.00 0.00 TIP3 H +ATOM 37748 H2 TIP3 4494 -9.304 -14.473 43.836 1.00 0.00 TIP3 H +ATOM 37749 OH2 TIP3 4495 -10.980 -14.025 55.908 1.00 0.00 TIP3 O +ATOM 37750 H1 TIP3 4495 -11.467 -14.833 56.199 1.00 0.00 TIP3 H +ATOM 37751 H2 TIP3 4495 -10.131 -14.135 56.368 1.00 0.00 TIP3 H +ATOM 37752 OH2 TIP3 4496 -8.953 -14.750 47.343 1.00 0.00 TIP3 O +ATOM 37753 H1 TIP3 4496 -9.256 -14.184 46.611 1.00 0.00 TIP3 H +ATOM 37754 H2 TIP3 4496 -8.925 -15.615 46.896 1.00 0.00 TIP3 H +ATOM 37755 OH2 TIP3 4497 -18.074 -14.613 52.546 1.00 0.00 TIP3 O +ATOM 37756 H1 TIP3 4497 -17.619 -14.300 53.349 1.00 0.00 TIP3 H +ATOM 37757 H2 TIP3 4497 -18.202 -15.563 52.713 1.00 0.00 TIP3 H +ATOM 37758 OH2 TIP3 4498 -14.506 -17.229 39.361 1.00 0.00 TIP3 O +ATOM 37759 H1 TIP3 4498 -14.961 -17.623 40.136 1.00 0.00 TIP3 H +ATOM 37760 H2 TIP3 4498 -15.217 -16.771 38.897 1.00 0.00 TIP3 H +ATOM 37761 OH2 TIP3 4499 -21.190 -17.536 46.531 1.00 0.00 TIP3 O +ATOM 37762 H1 TIP3 4499 -20.499 -17.599 47.227 1.00 0.00 TIP3 H +ATOM 37763 H2 TIP3 4499 -20.755 -17.897 45.737 1.00 0.00 TIP3 H +ATOM 37764 OH2 TIP3 4500 -19.964 -16.867 41.822 1.00 0.00 TIP3 O +ATOM 37765 H1 TIP3 4500 -19.373 -16.269 41.324 1.00 0.00 TIP3 H +ATOM 37766 H2 TIP3 4500 -20.586 -16.222 42.218 1.00 0.00 TIP3 H +ATOM 37767 OH2 TIP3 4501 -9.798 -13.204 51.830 1.00 0.00 TIP3 O +ATOM 37768 H1 TIP3 4501 -9.384 -13.901 51.271 1.00 0.00 TIP3 H +ATOM 37769 H2 TIP3 4501 -10.278 -13.720 52.504 1.00 0.00 TIP3 H +ATOM 37770 OH2 TIP3 4502 -12.962 -17.116 46.729 1.00 0.00 TIP3 O +ATOM 37771 H1 TIP3 4502 -13.886 -17.244 47.008 1.00 0.00 TIP3 H +ATOM 37772 H2 TIP3 4502 -12.488 -17.470 47.506 1.00 0.00 TIP3 H +ATOM 37773 OH2 TIP3 4503 -18.168 -15.668 45.594 1.00 0.00 TIP3 O +ATOM 37774 H1 TIP3 4503 -19.028 -15.483 45.164 1.00 0.00 TIP3 H +ATOM 37775 H2 TIP3 4503 -17.878 -16.504 45.178 1.00 0.00 TIP3 H +ATOM 37776 OH2 TIP3 4504 -14.532 -15.585 43.217 1.00 0.00 TIP3 O +ATOM 37777 H1 TIP3 4504 -13.570 -15.497 43.348 1.00 0.00 TIP3 H +ATOM 37778 H2 TIP3 4504 -14.765 -14.908 42.556 1.00 0.00 TIP3 H +ATOM 37779 OH2 TIP3 4505 -8.604 -17.947 49.915 1.00 0.00 TIP3 O +ATOM 37780 H1 TIP3 4505 -9.270 -17.949 50.638 1.00 0.00 TIP3 H +ATOM 37781 H2 TIP3 4505 -9.106 -18.260 49.147 1.00 0.00 TIP3 H +ATOM 37782 OH2 TIP3 4506 -15.802 -14.420 40.787 1.00 0.00 TIP3 O +ATOM 37783 H1 TIP3 4506 -16.311 -14.844 40.079 1.00 0.00 TIP3 H +ATOM 37784 H2 TIP3 4506 -14.985 -14.192 40.310 1.00 0.00 TIP3 H +ATOM 37785 OH2 TIP3 4507 -5.393 -2.355 56.278 1.00 0.00 TIP3 O +ATOM 37786 H1 TIP3 4507 -5.130 -1.970 55.426 1.00 0.00 TIP3 H +ATOM 37787 H2 TIP3 4507 -4.669 -2.031 56.837 1.00 0.00 TIP3 H +ATOM 37788 OH2 TIP3 4508 -17.697 -9.806 55.828 1.00 0.00 TIP3 O +ATOM 37789 H1 TIP3 4508 -16.931 -9.663 56.412 1.00 0.00 TIP3 H +ATOM 37790 H2 TIP3 4508 -18.418 -9.852 56.484 1.00 0.00 TIP3 H +ATOM 37791 OH2 TIP3 4509 -11.686 -14.433 48.584 1.00 0.00 TIP3 O +ATOM 37792 H1 TIP3 4509 -11.103 -14.998 48.066 1.00 0.00 TIP3 H +ATOM 37793 H2 TIP3 4509 -11.862 -14.988 49.360 1.00 0.00 TIP3 H +ATOM 37794 OH2 TIP3 4510 -16.687 -18.297 45.041 1.00 0.00 TIP3 O +ATOM 37795 H1 TIP3 4510 -17.010 -19.216 45.082 1.00 0.00 TIP3 H +ATOM 37796 H2 TIP3 4510 -15.894 -18.404 44.498 1.00 0.00 TIP3 H +ATOM 37797 OH2 TIP3 4511 -13.037 -16.071 51.011 1.00 0.00 TIP3 O +ATOM 37798 H1 TIP3 4511 -13.876 -15.583 51.118 1.00 0.00 TIP3 H +ATOM 37799 H2 TIP3 4511 -12.482 -15.750 51.739 1.00 0.00 TIP3 H +ATOM 37800 OH2 TIP3 4512 -12.442 -9.964 42.707 1.00 0.00 TIP3 O +ATOM 37801 H1 TIP3 4512 -13.281 -10.367 42.382 1.00 0.00 TIP3 H +ATOM 37802 H2 TIP3 4512 -12.703 -9.740 43.622 1.00 0.00 TIP3 H +ATOM 37803 OH2 TIP3 4513 -5.249 -10.657 51.546 1.00 0.00 TIP3 O +ATOM 37804 H1 TIP3 4513 -4.699 -10.191 50.887 1.00 0.00 TIP3 H +ATOM 37805 H2 TIP3 4513 -6.109 -10.668 51.079 1.00 0.00 TIP3 H +ATOM 37806 OH2 TIP3 4514 -8.643 -17.099 40.876 1.00 0.00 TIP3 O +ATOM 37807 H1 TIP3 4514 -9.608 -16.980 40.774 1.00 0.00 TIP3 H +ATOM 37808 H2 TIP3 4514 -8.316 -16.267 41.283 1.00 0.00 TIP3 H +ATOM 37809 OH2 TIP3 4515 -10.914 -9.608 54.000 1.00 0.00 TIP3 O +ATOM 37810 H1 TIP3 4515 -11.356 -10.113 54.691 1.00 0.00 TIP3 H +ATOM 37811 H2 TIP3 4515 -11.321 -8.734 54.062 1.00 0.00 TIP3 H +ATOM 37812 OH2 TIP3 4516 -7.905 -15.131 42.445 1.00 0.00 TIP3 O +ATOM 37813 H1 TIP3 4516 -7.073 -15.321 42.945 1.00 0.00 TIP3 H +ATOM 37814 H2 TIP3 4516 -7.712 -14.289 42.020 1.00 0.00 TIP3 H +ATOM 37815 OH2 TIP3 4517 -17.356 -10.485 48.509 1.00 0.00 TIP3 O +ATOM 37816 H1 TIP3 4517 -16.722 -10.592 47.773 1.00 0.00 TIP3 H +ATOM 37817 H2 TIP3 4517 -17.282 -11.326 48.991 1.00 0.00 TIP3 H +ATOM 37818 OH2 TIP3 4518 -10.393 -8.438 41.770 1.00 0.00 TIP3 O +ATOM 37819 H1 TIP3 4518 -10.749 -7.591 42.120 1.00 0.00 TIP3 H +ATOM 37820 H2 TIP3 4518 -11.124 -9.049 41.997 1.00 0.00 TIP3 H +ATOM 37821 OH2 TIP3 4519 -20.336 -11.907 53.763 1.00 0.00 TIP3 O +ATOM 37822 H1 TIP3 4519 -20.123 -12.345 54.611 1.00 0.00 TIP3 H +ATOM 37823 H2 TIP3 4519 -20.971 -12.442 53.241 1.00 0.00 TIP3 H +ATOM 37824 OH2 TIP3 4520 -13.348 -12.535 55.925 1.00 0.00 TIP3 O +ATOM 37825 H1 TIP3 4520 -13.690 -12.910 55.100 1.00 0.00 TIP3 H +ATOM 37826 H2 TIP3 4520 -12.437 -12.901 55.935 1.00 0.00 TIP3 H +ATOM 37827 OH2 TIP3 4521 -8.524 -7.332 53.965 1.00 0.00 TIP3 O +ATOM 37828 H1 TIP3 4521 -9.422 -7.350 53.576 1.00 0.00 TIP3 H +ATOM 37829 H2 TIP3 4521 -8.660 -7.118 54.899 1.00 0.00 TIP3 H +ATOM 37830 OH2 TIP3 4522 -3.011 -15.006 42.291 1.00 0.00 TIP3 O +ATOM 37831 H1 TIP3 4522 -3.571 -15.292 41.538 1.00 0.00 TIP3 H +ATOM 37832 H2 TIP3 4522 -2.931 -14.056 42.062 1.00 0.00 TIP3 H +ATOM 37833 OH2 TIP3 4523 -3.002 -9.222 55.082 1.00 0.00 TIP3 O +ATOM 37834 H1 TIP3 4523 -3.887 -8.921 54.759 1.00 0.00 TIP3 H +ATOM 37835 H2 TIP3 4523 -2.468 -9.192 54.255 1.00 0.00 TIP3 H +ATOM 37836 OH2 TIP3 4524 -4.882 -6.205 42.575 1.00 0.00 TIP3 O +ATOM 37837 H1 TIP3 4524 -5.049 -7.013 43.085 1.00 0.00 TIP3 H +ATOM 37838 H2 TIP3 4524 -4.338 -6.494 41.833 1.00 0.00 TIP3 H +ATOM 37839 OH2 TIP3 4525 -7.487 -11.401 49.806 1.00 0.00 TIP3 O +ATOM 37840 H1 TIP3 4525 -8.432 -11.581 49.655 1.00 0.00 TIP3 H +ATOM 37841 H2 TIP3 4525 -7.061 -12.140 49.327 1.00 0.00 TIP3 H +ATOM 37842 OH2 TIP3 4526 -14.991 -7.043 45.863 1.00 0.00 TIP3 O +ATOM 37843 H1 TIP3 4526 -14.495 -6.220 45.724 1.00 0.00 TIP3 H +ATOM 37844 H2 TIP3 4526 -15.868 -6.799 45.541 1.00 0.00 TIP3 H +ATOM 37845 OH2 TIP3 4527 -19.263 -12.228 40.468 1.00 0.00 TIP3 O +ATOM 37846 H1 TIP3 4527 -18.622 -11.590 40.856 1.00 0.00 TIP3 H +ATOM 37847 H2 TIP3 4527 -20.099 -11.808 40.743 1.00 0.00 TIP3 H +ATOM 37848 OH2 TIP3 4528 -13.621 -9.363 45.333 1.00 0.00 TIP3 O +ATOM 37849 H1 TIP3 4528 -13.922 -8.451 45.526 1.00 0.00 TIP3 H +ATOM 37850 H2 TIP3 4528 -14.247 -9.881 45.877 1.00 0.00 TIP3 H +ATOM 37851 OH2 TIP3 4529 -13.157 -5.020 52.114 1.00 0.00 TIP3 O +ATOM 37852 H1 TIP3 4529 -12.655 -4.471 51.484 1.00 0.00 TIP3 H +ATOM 37853 H2 TIP3 4529 -12.473 -5.679 52.309 1.00 0.00 TIP3 H +ATOM 37854 OH2 TIP3 4530 -14.874 -4.410 44.918 1.00 0.00 TIP3 O +ATOM 37855 H1 TIP3 4530 -15.836 -4.289 45.099 1.00 0.00 TIP3 H +ATOM 37856 H2 TIP3 4530 -14.514 -3.564 45.245 1.00 0.00 TIP3 H +ATOM 37857 OH2 TIP3 4531 -9.497 -9.204 51.496 1.00 0.00 TIP3 O +ATOM 37858 H1 TIP3 4531 -9.931 -9.459 52.334 1.00 0.00 TIP3 H +ATOM 37859 H2 TIP3 4531 -8.989 -9.983 51.237 1.00 0.00 TIP3 H +ATOM 37860 OH2 TIP3 4532 -7.200 -8.085 40.520 1.00 0.00 TIP3 O +ATOM 37861 H1 TIP3 4532 -6.933 -8.566 41.344 1.00 0.00 TIP3 H +ATOM 37862 H2 TIP3 4532 -8.159 -8.253 40.603 1.00 0.00 TIP3 H +ATOM 37863 OH2 TIP3 4533 -6.871 -4.600 53.916 1.00 0.00 TIP3 O +ATOM 37864 H1 TIP3 4533 -7.404 -5.136 53.306 1.00 0.00 TIP3 H +ATOM 37865 H2 TIP3 4533 -6.552 -3.925 53.274 1.00 0.00 TIP3 H +ATOM 37866 OH2 TIP3 4534 -2.828 -3.789 40.765 1.00 0.00 TIP3 O +ATOM 37867 H1 TIP3 4534 -2.137 -3.130 40.549 1.00 0.00 TIP3 H +ATOM 37868 H2 TIP3 4534 -3.502 -3.163 41.104 1.00 0.00 TIP3 H +ATOM 37869 OH2 TIP3 4535 -18.715 -17.332 53.352 1.00 0.00 TIP3 O +ATOM 37870 H1 TIP3 4535 -19.648 -17.094 53.269 1.00 0.00 TIP3 H +ATOM 37871 H2 TIP3 4535 -18.776 -18.217 53.758 1.00 0.00 TIP3 H +ATOM 37872 OH2 TIP3 4536 -6.471 -9.513 42.734 1.00 0.00 TIP3 O +ATOM 37873 H1 TIP3 4536 -6.712 -10.257 43.323 1.00 0.00 TIP3 H +ATOM 37874 H2 TIP3 4536 -5.524 -9.446 42.948 1.00 0.00 TIP3 H +ATOM 37875 OH2 TIP3 4537 -19.125 -5.620 51.758 1.00 0.00 TIP3 O +ATOM 37876 H1 TIP3 4537 -18.771 -6.528 51.762 1.00 0.00 TIP3 H +ATOM 37877 H2 TIP3 4537 -18.833 -5.292 52.613 1.00 0.00 TIP3 H +ATOM 37878 OH2 TIP3 4538 -13.038 -7.042 39.049 1.00 0.00 TIP3 O +ATOM 37879 H1 TIP3 4538 -13.038 -7.792 38.422 1.00 0.00 TIP3 H +ATOM 37880 H2 TIP3 4538 -13.586 -7.451 39.759 1.00 0.00 TIP3 H +ATOM 37881 OH2 TIP3 4539 -14.385 -7.522 41.501 1.00 0.00 TIP3 O +ATOM 37882 H1 TIP3 4539 -14.046 -8.041 42.241 1.00 0.00 TIP3 H +ATOM 37883 H2 TIP3 4539 -14.252 -6.602 41.826 1.00 0.00 TIP3 H +ATOM 37884 OH2 TIP3 4540 -17.843 -10.298 41.934 1.00 0.00 TIP3 O +ATOM 37885 H1 TIP3 4540 -18.518 -9.864 42.497 1.00 0.00 TIP3 H +ATOM 37886 H2 TIP3 4540 -17.314 -9.534 41.639 1.00 0.00 TIP3 H +ATOM 37887 OH2 TIP3 4541 -9.977 -17.559 52.343 1.00 0.00 TIP3 O +ATOM 37888 H1 TIP3 4541 -9.236 -17.557 52.949 1.00 0.00 TIP3 H +ATOM 37889 H2 TIP3 4541 -10.379 -18.438 52.506 1.00 0.00 TIP3 H +ATOM 37890 OH2 TIP3 4542 -9.245 -18.060 43.425 1.00 0.00 TIP3 O +ATOM 37891 H1 TIP3 4542 -9.028 -17.638 42.575 1.00 0.00 TIP3 H +ATOM 37892 H2 TIP3 4542 -8.689 -17.563 44.040 1.00 0.00 TIP3 H +ATOM 37893 OH2 TIP3 4543 -11.559 -5.875 42.134 1.00 0.00 TIP3 O +ATOM 37894 H1 TIP3 4543 -12.380 -5.356 42.288 1.00 0.00 TIP3 H +ATOM 37895 H2 TIP3 4543 -11.021 -5.254 41.634 1.00 0.00 TIP3 H +ATOM 37896 OH2 TIP3 4544 -12.008 -16.296 44.219 1.00 0.00 TIP3 O +ATOM 37897 H1 TIP3 4544 -11.254 -15.680 44.279 1.00 0.00 TIP3 H +ATOM 37898 H2 TIP3 4544 -12.290 -16.432 45.149 1.00 0.00 TIP3 H +ATOM 37899 OH2 TIP3 4545 -11.410 -15.186 53.413 1.00 0.00 TIP3 O +ATOM 37900 H1 TIP3 4545 -11.332 -14.702 54.258 1.00 0.00 TIP3 H +ATOM 37901 H2 TIP3 4545 -10.815 -15.957 53.462 1.00 0.00 TIP3 H +ATOM 37902 OH2 TIP3 4546 -11.248 -19.209 44.936 1.00 0.00 TIP3 O +ATOM 37903 H1 TIP3 4546 -11.490 -18.646 45.693 1.00 0.00 TIP3 H +ATOM 37904 H2 TIP3 4546 -10.470 -18.690 44.624 1.00 0.00 TIP3 H +ATOM 37905 OH2 TIP3 4547 -14.110 -4.845 42.217 1.00 0.00 TIP3 O +ATOM 37906 H1 TIP3 4547 -14.048 -4.041 41.643 1.00 0.00 TIP3 H +ATOM 37907 H2 TIP3 4547 -14.441 -4.464 43.061 1.00 0.00 TIP3 H +ATOM 37908 OH2 TIP3 4548 -15.496 -18.077 41.758 1.00 0.00 TIP3 O +ATOM 37909 H1 TIP3 4548 -15.529 -17.196 42.179 1.00 0.00 TIP3 H +ATOM 37910 H2 TIP3 4548 -14.607 -18.369 42.048 1.00 0.00 TIP3 H +ATOM 37911 OH2 TIP3 4549 -5.289 -17.336 54.292 1.00 0.00 TIP3 O +ATOM 37912 H1 TIP3 4549 -6.219 -17.065 54.107 1.00 0.00 TIP3 H +ATOM 37913 H2 TIP3 4549 -4.969 -17.461 53.384 1.00 0.00 TIP3 H +ATOM 37914 OH2 TIP3 4550 -6.656 -13.600 48.206 1.00 0.00 TIP3 O +ATOM 37915 H1 TIP3 4550 -7.485 -14.063 47.977 1.00 0.00 TIP3 H +ATOM 37916 H2 TIP3 4550 -6.159 -14.268 48.732 1.00 0.00 TIP3 H +ATOM 37917 OH2 TIP3 4551 -17.283 -7.671 40.805 1.00 0.00 TIP3 O +ATOM 37918 H1 TIP3 4551 -16.589 -7.092 41.158 1.00 0.00 TIP3 H +ATOM 37919 H2 TIP3 4551 -16.762 -8.159 40.137 1.00 0.00 TIP3 H +ATOM 37920 OH2 TIP3 4552 -18.923 -15.006 40.047 1.00 0.00 TIP3 O +ATOM 37921 H1 TIP3 4552 -18.846 -14.038 40.170 1.00 0.00 TIP3 H +ATOM 37922 H2 TIP3 4552 -19.730 -15.215 39.588 1.00 0.00 TIP3 H +ATOM 37923 OH2 TIP3 4553 -5.610 -4.292 49.900 1.00 0.00 TIP3 O +ATOM 37924 H1 TIP3 4553 -5.668 -3.631 49.180 1.00 0.00 TIP3 H +ATOM 37925 H2 TIP3 4553 -4.645 -4.283 50.059 1.00 0.00 TIP3 H +ATOM 37926 OH2 TIP3 4554 -18.167 -20.214 48.752 1.00 0.00 TIP3 O +ATOM 37927 H1 TIP3 4554 -18.279 -20.233 47.778 1.00 0.00 TIP3 H +ATOM 37928 H2 TIP3 4554 -18.496 -21.113 48.973 1.00 0.00 TIP3 H +ATOM 37929 OH2 TIP3 4555 -19.170 -6.292 44.888 1.00 0.00 TIP3 O +ATOM 37930 H1 TIP3 4555 -20.033 -5.860 44.819 1.00 0.00 TIP3 H +ATOM 37931 H2 TIP3 4555 -18.728 -5.857 44.144 1.00 0.00 TIP3 H +ATOM 37932 OH2 TIP3 4556 -19.991 -3.645 56.154 1.00 0.00 TIP3 O +ATOM 37933 H1 TIP3 4556 -19.328 -3.830 56.840 1.00 0.00 TIP3 H +ATOM 37934 H2 TIP3 4556 -20.342 -4.523 55.918 1.00 0.00 TIP3 H +ATOM 37935 OH2 TIP3 4557 -15.268 -4.778 57.716 1.00 0.00 TIP3 O +ATOM 37936 H1 TIP3 4557 -14.628 -5.431 58.051 1.00 0.00 TIP3 H +ATOM 37937 H2 TIP3 4557 -15.381 -5.088 56.783 1.00 0.00 TIP3 H +ATOM 37938 OH2 TIP3 4558 -11.047 -5.211 39.174 1.00 0.00 TIP3 O +ATOM 37939 H1 TIP3 4558 -11.851 -5.752 39.363 1.00 0.00 TIP3 H +ATOM 37940 H2 TIP3 4558 -10.530 -5.976 38.896 1.00 0.00 TIP3 H +ATOM 37941 OH2 TIP3 4559 -8.829 -6.335 56.582 1.00 0.00 TIP3 O +ATOM 37942 H1 TIP3 4559 -9.082 -7.247 56.877 1.00 0.00 TIP3 H +ATOM 37943 H2 TIP3 4559 -8.012 -6.212 57.126 1.00 0.00 TIP3 H +ATOM 37944 OH2 TIP3 4560 -6.486 -5.543 39.337 1.00 0.00 TIP3 O +ATOM 37945 H1 TIP3 4560 -6.203 -6.222 39.995 1.00 0.00 TIP3 H +ATOM 37946 H2 TIP3 4560 -5.636 -5.170 39.051 1.00 0.00 TIP3 H +ATOM 37947 OH2 TIP3 4561 -20.006 -10.035 57.095 1.00 0.00 TIP3 O +ATOM 37948 H1 TIP3 4561 -19.785 -10.965 56.885 1.00 0.00 TIP3 H +ATOM 37949 H2 TIP3 4561 -20.640 -9.865 56.385 1.00 0.00 TIP3 H +ATOM 37950 OH2 TIP3 4562 -15.699 -9.524 39.118 1.00 0.00 TIP3 O +ATOM 37951 H1 TIP3 4562 -15.555 -10.265 39.725 1.00 0.00 TIP3 H +ATOM 37952 H2 TIP3 4562 -14.905 -9.620 38.554 1.00 0.00 TIP3 H +ATOM 37953 OH2 TIP3 4563 -13.328 -9.855 56.509 1.00 0.00 TIP3 O +ATOM 37954 H1 TIP3 4563 -13.672 -9.544 55.652 1.00 0.00 TIP3 H +ATOM 37955 H2 TIP3 4563 -13.294 -10.835 56.411 1.00 0.00 TIP3 H +ATOM 37956 OH2 TIP3 4564 -10.144 -8.310 38.963 1.00 0.00 TIP3 O +ATOM 37957 H1 TIP3 4564 -10.575 -8.323 39.841 1.00 0.00 TIP3 H +ATOM 37958 H2 TIP3 4564 -10.421 -9.224 38.675 1.00 0.00 TIP3 H +ATOM 37959 OH2 TIP3 4565 -7.673 -10.036 53.956 1.00 0.00 TIP3 O +ATOM 37960 H1 TIP3 4565 -6.836 -9.517 53.905 1.00 0.00 TIP3 H +ATOM 37961 H2 TIP3 4565 -8.321 -9.311 53.905 1.00 0.00 TIP3 H +ATOM 37962 OH2 TIP3 4566 -19.304 -12.767 56.485 1.00 0.00 TIP3 O +ATOM 37963 H1 TIP3 4566 -18.625 -13.457 56.482 1.00 0.00 TIP3 H +ATOM 37964 H2 TIP3 4566 -19.337 -12.599 57.454 1.00 0.00 TIP3 H +ATOM 37965 OH2 TIP3 4567 -14.462 -11.496 41.630 1.00 0.00 TIP3 O +ATOM 37966 H1 TIP3 4567 -15.011 -12.040 42.210 1.00 0.00 TIP3 H +ATOM 37967 H2 TIP3 4567 -14.212 -12.149 40.940 1.00 0.00 TIP3 H +ATOM 37968 OH2 TIP3 4568 -15.299 -13.723 53.830 1.00 0.00 TIP3 O +ATOM 37969 H1 TIP3 4568 -15.809 -12.962 54.139 1.00 0.00 TIP3 H +ATOM 37970 H2 TIP3 4568 -14.817 -13.341 53.077 1.00 0.00 TIP3 H +ATOM 37971 OH2 TIP3 4569 -13.510 -13.202 39.724 1.00 0.00 TIP3 O +ATOM 37972 H1 TIP3 4569 -13.612 -13.368 38.768 1.00 0.00 TIP3 H +ATOM 37973 H2 TIP3 4569 -12.547 -13.317 39.866 1.00 0.00 TIP3 H +ATOM 37974 OH2 TIP3 4570 -10.112 -11.098 57.291 1.00 0.00 TIP3 O +ATOM 37975 H1 TIP3 4570 -9.187 -11.192 57.038 1.00 0.00 TIP3 H +ATOM 37976 H2 TIP3 4570 -10.293 -11.908 57.801 1.00 0.00 TIP3 H +ATOM 37977 OH2 TIP3 4571 -4.156 -11.068 39.177 1.00 0.00 TIP3 O +ATOM 37978 H1 TIP3 4571 -4.211 -11.380 38.254 1.00 0.00 TIP3 H +ATOM 37979 H2 TIP3 4571 -3.958 -10.107 39.071 1.00 0.00 TIP3 H +ATOM 37980 OH2 TIP3 4572 -14.794 -16.351 54.887 1.00 0.00 TIP3 O +ATOM 37981 H1 TIP3 4572 -14.675 -17.032 54.192 1.00 0.00 TIP3 H +ATOM 37982 H2 TIP3 4572 -14.853 -15.518 54.377 1.00 0.00 TIP3 H +ATOM 37983 OH2 TIP3 4573 -14.395 -17.884 52.499 1.00 0.00 TIP3 O +ATOM 37984 H1 TIP3 4573 -13.861 -17.555 51.734 1.00 0.00 TIP3 H +ATOM 37985 H2 TIP3 4573 -15.266 -18.035 52.072 1.00 0.00 TIP3 H +ATOM 37986 OH2 TIP3 4574 -12.891 -12.431 52.704 1.00 0.00 TIP3 O +ATOM 37987 H1 TIP3 4574 -12.109 -12.588 52.162 1.00 0.00 TIP3 H +ATOM 37988 H2 TIP3 4574 -13.243 -11.599 52.340 1.00 0.00 TIP3 H +ATOM 37989 OH2 TIP3 4575 -8.504 -14.733 57.637 1.00 0.00 TIP3 O +ATOM 37990 H1 TIP3 4575 -8.197 -15.647 57.548 1.00 0.00 TIP3 H +ATOM 37991 H2 TIP3 4575 -7.673 -14.241 57.713 1.00 0.00 TIP3 H +ATOM 37992 OH2 TIP3 4576 -7.101 -11.851 55.929 1.00 0.00 TIP3 O +ATOM 37993 H1 TIP3 4576 -7.425 -11.204 55.258 1.00 0.00 TIP3 H +ATOM 37994 H2 TIP3 4576 -6.165 -11.890 55.667 1.00 0.00 TIP3 H +ATOM 37995 OH2 TIP3 4577 -16.380 -15.046 56.799 1.00 0.00 TIP3 O +ATOM 37996 H1 TIP3 4577 -17.120 -15.675 56.700 1.00 0.00 TIP3 H +ATOM 37997 H2 TIP3 4577 -15.706 -15.451 56.218 1.00 0.00 TIP3 H +ATOM 37998 OH2 TIP3 4578 -13.643 -20.506 52.883 1.00 0.00 TIP3 O +ATOM 37999 H1 TIP3 4578 -13.811 -19.553 52.722 1.00 0.00 TIP3 H +ATOM 38000 H2 TIP3 4578 -14.344 -20.892 52.323 1.00 0.00 TIP3 H +ATOM 38001 OH2 TIP3 4579 -12.363 -16.176 56.521 1.00 0.00 TIP3 O +ATOM 38002 H1 TIP3 4579 -12.690 -16.421 57.410 1.00 0.00 TIP3 H +ATOM 38003 H2 TIP3 4579 -13.136 -16.399 55.973 1.00 0.00 TIP3 H +ATOM 38004 OH2 TIP3 4580 -9.624 -17.013 55.654 1.00 0.00 TIP3 O +ATOM 38005 H1 TIP3 4580 -10.589 -16.968 55.728 1.00 0.00 TIP3 H +ATOM 38006 H2 TIP3 4580 -9.388 -17.667 56.340 1.00 0.00 TIP3 H +ATOM 38007 OH2 TIP3 4581 -8.060 -18.415 57.473 1.00 0.00 TIP3 O +ATOM 38008 H1 TIP3 4581 -8.112 -19.395 57.510 1.00 0.00 TIP3 H +ATOM 38009 H2 TIP3 4581 -8.269 -18.121 58.380 1.00 0.00 TIP3 H +ATOM 38010 OH2 TIP3 4582 -18.287 -17.105 56.601 1.00 0.00 TIP3 O +ATOM 38011 H1 TIP3 4582 -18.049 -17.868 56.043 1.00 0.00 TIP3 H +ATOM 38012 H2 TIP3 4582 -18.377 -17.536 57.481 1.00 0.00 TIP3 H +ATOM 38013 OH2 TIP3 4583 -13.403 -21.077 55.561 1.00 0.00 TIP3 O +ATOM 38014 H1 TIP3 4583 -12.762 -21.815 55.575 1.00 0.00 TIP3 H +ATOM 38015 H2 TIP3 4583 -13.531 -20.979 54.591 1.00 0.00 TIP3 H +ATOM 38016 OH2 TIP3 4584 -13.046 -19.509 57.727 1.00 0.00 TIP3 O +ATOM 38017 H1 TIP3 4584 -13.236 -20.031 56.908 1.00 0.00 TIP3 H +ATOM 38018 H2 TIP3 4584 -13.632 -18.732 57.615 1.00 0.00 TIP3 H +ATOM 38019 OH2 TIP3 4585 -13.557 -2.611 40.841 1.00 0.00 TIP3 O +ATOM 38020 H1 TIP3 4585 -12.607 -2.477 40.955 1.00 0.00 TIP3 H +ATOM 38021 H2 TIP3 4585 -13.729 -1.996 40.115 1.00 0.00 TIP3 H +ATOM 38022 OH2 TIP3 4586 -20.046 -7.998 40.364 1.00 0.00 TIP3 O +ATOM 38023 H1 TIP3 4586 -19.076 -7.921 40.519 1.00 0.00 TIP3 H +ATOM 38024 H2 TIP3 4586 -20.023 -8.607 39.589 1.00 0.00 TIP3 H +ATOM 38025 OH2 TIP3 4587 -21.224 -2.695 45.464 1.00 0.00 TIP3 O +ATOM 38026 H1 TIP3 4587 -21.856 -3.108 44.841 1.00 0.00 TIP3 H +ATOM 38027 H2 TIP3 4587 -20.924 -3.427 46.030 1.00 0.00 TIP3 H +ATOM 38028 OH2 TIP3 4588 -20.408 -4.489 47.217 1.00 0.00 TIP3 O +ATOM 38029 H1 TIP3 4588 -20.791 -5.353 47.422 1.00 0.00 TIP3 H +ATOM 38030 H2 TIP3 4588 -20.133 -4.173 48.098 1.00 0.00 TIP3 H +ATOM 38031 OH2 TIP3 4589 -2.908 -3.632 50.061 1.00 0.00 TIP3 O +ATOM 38032 H1 TIP3 4589 -2.828 -3.597 51.030 1.00 0.00 TIP3 H +ATOM 38033 H2 TIP3 4589 -2.147 -3.102 49.808 1.00 0.00 TIP3 H +ATOM 38034 OH2 TIP3 4590 -3.364 -4.114 53.051 1.00 0.00 TIP3 O +ATOM 38035 H1 TIP3 4590 -3.776 -4.901 52.642 1.00 0.00 TIP3 H +ATOM 38036 H2 TIP3 4590 -2.838 -4.565 53.741 1.00 0.00 TIP3 H +ATOM 38037 OH2 TIP3 4591 -4.861 -8.452 57.800 1.00 0.00 TIP3 O +ATOM 38038 H1 TIP3 4591 -5.790 -8.375 58.098 1.00 0.00 TIP3 H +ATOM 38039 H2 TIP3 4591 -4.503 -7.585 58.082 1.00 0.00 TIP3 H +ATOM 38040 OH2 TIP3 4592 -3.536 -10.021 43.135 1.00 0.00 TIP3 O +ATOM 38041 H1 TIP3 4592 -2.660 -9.648 43.343 1.00 0.00 TIP3 H +ATOM 38042 H2 TIP3 4592 -3.574 -10.735 43.801 1.00 0.00 TIP3 H +ATOM 38043 OH2 TIP3 4593 -3.205 -11.949 45.037 1.00 0.00 TIP3 O +ATOM 38044 H1 TIP3 4593 -3.969 -12.431 45.425 1.00 0.00 TIP3 H +ATOM 38045 H2 TIP3 4593 -2.601 -11.856 45.803 1.00 0.00 TIP3 H +ATOM 38046 OH2 TIP3 4594 -3.407 -9.307 50.050 1.00 0.00 TIP3 O +ATOM 38047 H1 TIP3 4594 -2.629 -9.702 49.620 1.00 0.00 TIP3 H +ATOM 38048 H2 TIP3 4594 -3.284 -8.356 49.849 1.00 0.00 TIP3 H +ATOM 38049 OH2 TIP3 4595 -4.889 -6.386 52.289 1.00 0.00 TIP3 O +ATOM 38050 H1 TIP3 4595 -5.589 -6.039 52.855 1.00 0.00 TIP3 H +ATOM 38051 H2 TIP3 4595 -5.394 -6.762 51.539 1.00 0.00 TIP3 H +ATOM 38052 OH2 TIP3 4596 -2.857 -12.128 41.423 1.00 0.00 TIP3 O +ATOM 38053 H1 TIP3 4596 -3.446 -11.838 40.695 1.00 0.00 TIP3 H +ATOM 38054 H2 TIP3 4596 -3.023 -11.422 42.077 1.00 0.00 TIP3 H +ATOM 38055 OH2 TIP3 4597 -4.526 -14.914 39.927 1.00 0.00 TIP3 O +ATOM 38056 H1 TIP3 4597 -4.402 -14.282 39.212 1.00 0.00 TIP3 H +ATOM 38057 H2 TIP3 4597 -4.713 -15.747 39.439 1.00 0.00 TIP3 H +ATOM 38058 OH2 TIP3 4598 -5.393 -13.482 45.633 1.00 0.00 TIP3 O +ATOM 38059 H1 TIP3 4598 -5.515 -14.440 45.554 1.00 0.00 TIP3 H +ATOM 38060 H2 TIP3 4598 -5.672 -13.322 46.557 1.00 0.00 TIP3 H +ATOM 38061 OH2 TIP3 4599 -20.358 -11.449 49.704 1.00 0.00 TIP3 O +ATOM 38062 H1 TIP3 4599 -20.220 -11.512 48.735 1.00 0.00 TIP3 H +ATOM 38063 H2 TIP3 4599 -19.440 -11.588 50.008 1.00 0.00 TIP3 H +ATOM 38064 OH2 TIP3 4600 -4.480 -11.511 55.444 1.00 0.00 TIP3 O +ATOM 38065 H1 TIP3 4600 -3.902 -12.281 55.256 1.00 0.00 TIP3 H +ATOM 38066 H2 TIP3 4600 -3.900 -10.735 55.270 1.00 0.00 TIP3 H +ATOM 38067 OH2 TIP3 4601 -3.066 -13.769 55.413 1.00 0.00 TIP3 O +ATOM 38068 H1 TIP3 4601 -3.970 -14.130 55.559 1.00 0.00 TIP3 H +ATOM 38069 H2 TIP3 4601 -2.494 -14.556 55.574 1.00 0.00 TIP3 H +ATOM 38070 OH2 TIP3 4602 -5.272 -17.414 39.065 1.00 0.00 TIP3 O +ATOM 38071 H1 TIP3 4602 -4.686 -17.876 39.697 1.00 0.00 TIP3 H +ATOM 38072 H2 TIP3 4602 -6.126 -17.852 39.206 1.00 0.00 TIP3 H +ATOM 38073 OH2 TIP3 4603 -5.749 -15.914 44.033 1.00 0.00 TIP3 O +ATOM 38074 H1 TIP3 4603 -5.445 -16.837 44.195 1.00 0.00 TIP3 H +ATOM 38075 H2 TIP3 4603 -4.917 -15.516 43.738 1.00 0.00 TIP3 H +ATOM 38076 OH2 TIP3 4604 -5.059 -15.344 49.533 1.00 0.00 TIP3 O +ATOM 38077 H1 TIP3 4604 -4.093 -15.148 49.511 1.00 0.00 TIP3 H +ATOM 38078 H2 TIP3 4604 -5.220 -15.221 50.483 1.00 0.00 TIP3 H +ATOM 38079 OH2 TIP3 4605 -5.002 -14.647 52.264 1.00 0.00 TIP3 O +ATOM 38080 H1 TIP3 4605 -5.879 -14.365 52.601 1.00 0.00 TIP3 H +ATOM 38081 H2 TIP3 4605 -4.555 -13.789 52.069 1.00 0.00 TIP3 H +ATOM 38082 OH2 TIP3 4606 -20.698 -16.145 55.951 1.00 0.00 TIP3 O +ATOM 38083 H1 TIP3 4606 -19.773 -16.432 56.139 1.00 0.00 TIP3 H +ATOM 38084 H2 TIP3 4606 -21.198 -16.981 56.127 1.00 0.00 TIP3 H +ATOM 38085 OH2 TIP3 4607 -2.525 -20.464 57.812 1.00 0.00 TIP3 O +ATOM 38086 H1 TIP3 4607 -2.423 -21.181 57.141 1.00 0.00 TIP3 H +ATOM 38087 H2 TIP3 4607 -2.604 -19.793 57.099 1.00 0.00 TIP3 H +ATOM 38088 OH2 TIP3 4608 -5.025 -18.608 44.109 1.00 0.00 TIP3 O +ATOM 38089 H1 TIP3 4608 -4.751 -19.031 44.956 1.00 0.00 TIP3 H +ATOM 38090 H2 TIP3 4608 -5.594 -19.289 43.699 1.00 0.00 TIP3 H +ATOM 38091 OH2 TIP3 4609 -19.523 -17.813 48.685 1.00 0.00 TIP3 O +ATOM 38092 H1 TIP3 4609 -19.070 -18.651 48.912 1.00 0.00 TIP3 H +ATOM 38093 H2 TIP3 4609 -18.932 -17.137 49.043 1.00 0.00 TIP3 H +ATOM 38094 OH2 TIP3 4610 -21.231 -14.795 49.762 1.00 0.00 TIP3 O +ATOM 38095 H1 TIP3 4610 -20.718 -15.085 48.975 1.00 0.00 TIP3 H +ATOM 38096 H2 TIP3 4610 -20.743 -13.978 49.937 1.00 0.00 TIP3 H +ATOM 38097 OH2 TIP3 4611 -3.258 -18.319 56.043 1.00 0.00 TIP3 O +ATOM 38098 H1 TIP3 4611 -4.206 -18.202 55.848 1.00 0.00 TIP3 H +ATOM 38099 H2 TIP3 4611 -3.089 -19.007 55.357 1.00 0.00 TIP3 H +ATOM 38100 OH2 TIP3 4612 -3.215 -18.605 40.685 1.00 0.00 TIP3 O +ATOM 38101 H1 TIP3 4612 -2.804 -19.309 40.129 1.00 0.00 TIP3 H +ATOM 38102 H2 TIP3 4612 -2.520 -17.931 40.718 1.00 0.00 TIP3 H +ATOM 38103 OH2 TIP3 4613 -20.883 -18.521 43.833 1.00 0.00 TIP3 O +ATOM 38104 H1 TIP3 4613 -21.829 -18.423 43.640 1.00 0.00 TIP3 H +ATOM 38105 H2 TIP3 4613 -20.485 -18.088 43.061 1.00 0.00 TIP3 H +ATOM 38106 OH2 TIP3 4614 -6.172 -3.614 45.741 1.00 0.00 TIP3 O +ATOM 38107 H1 TIP3 4614 -5.486 -3.887 45.104 1.00 0.00 TIP3 H +ATOM 38108 H2 TIP3 4614 -5.668 -3.088 46.381 1.00 0.00 TIP3 H +ATOM 38109 OH2 TIP3 4615 -20.936 -19.876 52.097 1.00 0.00 TIP3 O +ATOM 38110 H1 TIP3 4615 -21.614 -20.142 52.748 1.00 0.00 TIP3 H +ATOM 38111 H2 TIP3 4615 -21.444 -19.290 51.505 1.00 0.00 TIP3 H +ATOM 38112 OH2 TIP3 4616 -18.735 -6.814 56.302 1.00 0.00 TIP3 O +ATOM 38113 H1 TIP3 4616 -19.489 -6.498 55.768 1.00 0.00 TIP3 H +ATOM 38114 H2 TIP3 4616 -19.025 -6.696 57.188 1.00 0.00 TIP3 H +ATOM 38115 OH2 TIP3 4617 -15.833 -5.659 52.541 1.00 0.00 TIP3 O +ATOM 38116 H1 TIP3 4617 -16.084 -4.762 52.272 1.00 0.00 TIP3 H +ATOM 38117 H2 TIP3 4617 -14.899 -5.625 52.229 1.00 0.00 TIP3 H +ATOM 38118 OH2 TIP3 4618 -11.664 -4.060 55.590 1.00 0.00 TIP3 O +ATOM 38119 H1 TIP3 4618 -11.443 -4.581 56.404 1.00 0.00 TIP3 H +ATOM 38120 H2 TIP3 4618 -10.827 -3.595 55.365 1.00 0.00 TIP3 H +ATOM 38121 OH2 TIP3 4619 -9.178 -2.888 54.826 1.00 0.00 TIP3 O +ATOM 38122 H1 TIP3 4619 -8.356 -3.266 54.450 1.00 0.00 TIP3 H +ATOM 38123 H2 TIP3 4619 -8.799 -2.409 55.597 1.00 0.00 TIP3 H +ATOM 38124 OH2 TIP3 4620 -4.597 -20.281 53.721 1.00 0.00 TIP3 O +ATOM 38125 H1 TIP3 4620 -5.372 -20.199 53.160 1.00 0.00 TIP3 H +ATOM 38126 H2 TIP3 4620 -4.122 -21.071 53.368 1.00 0.00 TIP3 H +ATOM 38127 OH2 TIP3 4621 -18.285 -2.491 52.530 1.00 0.00 TIP3 O +ATOM 38128 H1 TIP3 4621 -19.046 -1.987 52.144 1.00 0.00 TIP3 H +ATOM 38129 H2 TIP3 4621 -18.630 -2.659 53.414 1.00 0.00 TIP3 H +ATOM 38130 OH2 TIP3 4622 -15.932 -2.896 51.537 1.00 0.00 TIP3 O +ATOM 38131 H1 TIP3 4622 -16.811 -2.706 51.951 1.00 0.00 TIP3 H +ATOM 38132 H2 TIP3 4622 -15.963 -2.266 50.797 1.00 0.00 TIP3 H +ATOM 38133 OH2 TIP3 4623 -11.208 -2.978 50.741 1.00 0.00 TIP3 O +ATOM 38134 H1 TIP3 4623 -11.667 -2.437 50.080 1.00 0.00 TIP3 H +ATOM 38135 H2 TIP3 4623 -11.091 -2.326 51.469 1.00 0.00 TIP3 H +ATOM 38136 OH2 TIP3 4624 -9.066 -4.130 51.997 1.00 0.00 TIP3 O +ATOM 38137 H1 TIP3 4624 -9.769 -3.928 51.343 1.00 0.00 TIP3 H +ATOM 38138 H2 TIP3 4624 -8.441 -3.431 51.722 1.00 0.00 TIP3 H +ATOM 38139 OH2 TIP3 4625 -6.407 -2.625 51.996 1.00 0.00 TIP3 O +ATOM 38140 H1 TIP3 4625 -6.379 -1.655 51.799 1.00 0.00 TIP3 H +ATOM 38141 H2 TIP3 4625 -6.140 -2.971 51.117 1.00 0.00 TIP3 H +ATOM 38142 OH2 TIP3 4626 -18.882 -3.798 49.442 1.00 0.00 TIP3 O +ATOM 38143 H1 TIP3 4626 -18.976 -4.270 50.290 1.00 0.00 TIP3 H +ATOM 38144 H2 TIP3 4626 -18.078 -4.208 49.066 1.00 0.00 TIP3 H +ATOM 38145 OH2 TIP3 4627 -16.818 -5.109 48.111 1.00 0.00 TIP3 O +ATOM 38146 H1 TIP3 4627 -16.958 -6.040 48.369 1.00 0.00 TIP3 H +ATOM 38147 H2 TIP3 4627 -15.947 -4.942 48.540 1.00 0.00 TIP3 H +ATOM 38148 OH2 TIP3 4628 -14.251 -4.643 48.989 1.00 0.00 TIP3 O +ATOM 38149 H1 TIP3 4628 -14.043 -5.566 48.756 1.00 0.00 TIP3 H +ATOM 38150 H2 TIP3 4628 -14.163 -4.674 49.949 1.00 0.00 TIP3 H +ATOM 38151 OH2 TIP3 4629 -10.516 -18.722 47.604 1.00 0.00 TIP3 O +ATOM 38152 H1 TIP3 4629 -11.161 -19.090 48.252 1.00 0.00 TIP3 H +ATOM 38153 H2 TIP3 4629 -10.001 -19.514 47.432 1.00 0.00 TIP3 H +ATOM 38154 OH2 TIP3 4630 -5.625 -20.879 48.229 1.00 0.00 TIP3 O +ATOM 38155 H1 TIP3 4630 -5.050 -20.344 47.630 1.00 0.00 TIP3 H +ATOM 38156 H2 TIP3 4630 -6.523 -20.620 47.919 1.00 0.00 TIP3 H +ATOM 38157 OH2 TIP3 4631 -4.005 -19.603 46.450 1.00 0.00 TIP3 O +ATOM 38158 H1 TIP3 4631 -3.358 -20.235 46.044 1.00 0.00 TIP3 H +ATOM 38159 H2 TIP3 4631 -3.435 -18.806 46.567 1.00 0.00 TIP3 H +ATOM 38160 OH2 TIP3 4632 -18.422 -20.343 45.960 1.00 0.00 TIP3 O +ATOM 38161 H1 TIP3 4632 -19.225 -20.520 45.437 1.00 0.00 TIP3 H +ATOM 38162 H2 TIP3 4632 -17.981 -21.217 45.898 1.00 0.00 TIP3 H +ATOM 38163 OH2 TIP3 4633 -19.677 -20.610 41.653 1.00 0.00 TIP3 O +ATOM 38164 H1 TIP3 4633 -19.148 -19.951 41.161 1.00 0.00 TIP3 H +ATOM 38165 H2 TIP3 4633 -20.199 -20.035 42.234 1.00 0.00 TIP3 H +ATOM 38166 OH2 TIP3 4634 -13.974 -20.429 45.746 1.00 0.00 TIP3 O +ATOM 38167 H1 TIP3 4634 -13.077 -20.075 45.685 1.00 0.00 TIP3 H +ATOM 38168 H2 TIP3 4634 -14.003 -20.696 46.691 1.00 0.00 TIP3 H +ATOM 38169 OH2 TIP3 4635 -8.180 -20.403 47.373 1.00 0.00 TIP3 O +ATOM 38170 H1 TIP3 4635 -8.251 -20.305 46.415 1.00 0.00 TIP3 H +ATOM 38171 H2 TIP3 4635 -8.631 -21.270 47.525 1.00 0.00 TIP3 H +ATOM 38172 OH2 TIP3 4636 -6.995 -20.380 43.043 1.00 0.00 TIP3 O +ATOM 38173 H1 TIP3 4636 -7.755 -19.797 42.950 1.00 0.00 TIP3 H +ATOM 38174 H2 TIP3 4636 -7.409 -21.208 43.386 1.00 0.00 TIP3 H +ATOM 38175 OH2 TIP3 4637 -19.759 -4.659 42.762 1.00 0.00 TIP3 O +ATOM 38176 H1 TIP3 4637 -20.454 -4.663 42.082 1.00 0.00 TIP3 H +ATOM 38177 H2 TIP3 4637 -19.743 -3.695 42.895 1.00 0.00 TIP3 H +ATOM 38178 OH2 TIP3 4638 -17.856 -18.663 40.226 1.00 0.00 TIP3 O +ATOM 38179 H1 TIP3 4638 -17.316 -19.264 39.690 1.00 0.00 TIP3 H +ATOM 38180 H2 TIP3 4638 -17.183 -18.311 40.837 1.00 0.00 TIP3 H +ATOM 38181 OH2 TIP3 4639 -12.833 -18.419 42.613 1.00 0.00 TIP3 O +ATOM 38182 H1 TIP3 4639 -12.540 -18.980 43.357 1.00 0.00 TIP3 H +ATOM 38183 H2 TIP3 4639 -12.683 -17.543 43.025 1.00 0.00 TIP3 H +ATOM 38184 OH2 TIP3 4640 -10.869 -3.305 41.059 1.00 0.00 TIP3 O +ATOM 38185 H1 TIP3 4640 -9.939 -3.110 40.895 1.00 0.00 TIP3 H +ATOM 38186 H2 TIP3 4640 -11.131 -3.853 40.295 1.00 0.00 TIP3 H +ATOM 38187 OH2 TIP3 4641 -4.207 -3.866 43.791 1.00 0.00 TIP3 O +ATOM 38188 H1 TIP3 4641 -4.384 -4.645 43.219 1.00 0.00 TIP3 H +ATOM 38189 H2 TIP3 4641 -4.279 -3.128 43.147 1.00 0.00 TIP3 H +ATOM 38190 OH2 TIP3 4642 -18.545 -19.755 55.438 1.00 0.00 TIP3 O +ATOM 38191 H1 TIP3 4642 -18.959 -20.573 55.775 1.00 0.00 TIP3 H +ATOM 38192 H2 TIP3 4642 -17.646 -19.839 55.840 1.00 0.00 TIP3 H +ATOM 38193 OH2 TIP3 4643 -16.563 -20.410 57.131 1.00 0.00 TIP3 O +ATOM 38194 H1 TIP3 4643 -15.682 -20.744 56.874 1.00 0.00 TIP3 H +ATOM 38195 H2 TIP3 4643 -16.935 -21.230 57.516 1.00 0.00 TIP3 H +ATOM 38196 OH2 TIP3 4644 -17.912 -3.654 39.644 1.00 0.00 TIP3 O +ATOM 38197 H1 TIP3 4644 -18.193 -3.385 40.535 1.00 0.00 TIP3 H +ATOM 38198 H2 TIP3 4644 -17.151 -4.232 39.828 1.00 0.00 TIP3 H +ATOM 38199 OH2 TIP3 4645 -8.102 -21.111 57.236 1.00 0.00 TIP3 O +ATOM 38200 H1 TIP3 4645 -8.046 -21.602 58.076 1.00 0.00 TIP3 H +ATOM 38201 H2 TIP3 4645 -7.186 -21.176 56.892 1.00 0.00 TIP3 H +ATOM 38202 OH2 TIP3 4646 -4.985 -5.103 55.827 1.00 0.00 TIP3 O +ATOM 38203 H1 TIP3 4646 -5.744 -5.202 55.236 1.00 0.00 TIP3 H +ATOM 38204 H2 TIP3 4646 -5.064 -4.152 56.047 1.00 0.00 TIP3 H +ATOM 38205 OH2 TIP3 4647 9.546 -11.195 45.779 1.00 0.00 TIP3 O +ATOM 38206 H1 TIP3 4647 9.477 -10.217 45.811 1.00 0.00 TIP3 H +ATOM 38207 H2 TIP3 4647 8.786 -11.434 45.223 1.00 0.00 TIP3 H +ATOM 38208 OH2 TIP3 4648 8.387 -11.978 49.295 1.00 0.00 TIP3 O +ATOM 38209 H1 TIP3 4648 8.373 -12.589 50.048 1.00 0.00 TIP3 H +ATOM 38210 H2 TIP3 4648 7.980 -12.505 48.587 1.00 0.00 TIP3 H +ATOM 38211 OH2 TIP3 4649 0.711 -12.255 50.875 1.00 0.00 TIP3 O +ATOM 38212 H1 TIP3 4649 0.805 -12.966 51.535 1.00 0.00 TIP3 H +ATOM 38213 H2 TIP3 4649 1.477 -11.704 51.100 1.00 0.00 TIP3 H +ATOM 38214 OH2 TIP3 4650 12.031 -9.002 47.622 1.00 0.00 TIP3 O +ATOM 38215 H1 TIP3 4650 11.642 -9.736 48.114 1.00 0.00 TIP3 H +ATOM 38216 H2 TIP3 4650 12.078 -8.309 48.304 1.00 0.00 TIP3 H +ATOM 38217 OH2 TIP3 4651 1.639 -7.810 49.258 1.00 0.00 TIP3 O +ATOM 38218 H1 TIP3 4651 1.360 -8.718 49.037 1.00 0.00 TIP3 H +ATOM 38219 H2 TIP3 4651 2.585 -7.970 49.409 1.00 0.00 TIP3 H +ATOM 38220 OH2 TIP3 4652 -1.721 -14.291 44.868 1.00 0.00 TIP3 O +ATOM 38221 H1 TIP3 4652 -2.161 -13.428 44.798 1.00 0.00 TIP3 H +ATOM 38222 H2 TIP3 4652 -2.272 -14.837 44.291 1.00 0.00 TIP3 H +ATOM 38223 OH2 TIP3 4653 -0.981 -12.041 47.056 1.00 0.00 TIP3 O +ATOM 38224 H1 TIP3 4653 -0.688 -12.883 47.459 1.00 0.00 TIP3 H +ATOM 38225 H2 TIP3 4653 -0.337 -11.916 46.343 1.00 0.00 TIP3 H +ATOM 38226 OH2 TIP3 4654 9.325 -3.793 47.980 1.00 0.00 TIP3 O +ATOM 38227 H1 TIP3 4654 9.897 -4.555 47.687 1.00 0.00 TIP3 H +ATOM 38228 H2 TIP3 4654 8.952 -4.211 48.773 1.00 0.00 TIP3 H +ATOM 38229 OH2 TIP3 4655 6.748 -9.591 49.843 1.00 0.00 TIP3 O +ATOM 38230 H1 TIP3 4655 7.073 -10.181 49.148 1.00 0.00 TIP3 H +ATOM 38231 H2 TIP3 4655 7.588 -9.391 50.296 1.00 0.00 TIP3 H +ATOM 38232 OH2 TIP3 4656 15.320 -17.888 50.509 1.00 0.00 TIP3 O +ATOM 38233 H1 TIP3 4656 15.491 -17.272 51.259 1.00 0.00 TIP3 H +ATOM 38234 H2 TIP3 4656 15.913 -17.475 49.867 1.00 0.00 TIP3 H +ATOM 38235 OH2 TIP3 4657 9.915 -15.095 50.144 1.00 0.00 TIP3 O +ATOM 38236 H1 TIP3 4657 10.091 -16.050 50.161 1.00 0.00 TIP3 H +ATOM 38237 H2 TIP3 4657 9.813 -14.954 49.183 1.00 0.00 TIP3 H +ATOM 38238 OH2 TIP3 4658 3.013 -17.000 47.312 1.00 0.00 TIP3 O +ATOM 38239 H1 TIP3 4658 3.152 -16.177 46.802 1.00 0.00 TIP3 H +ATOM 38240 H2 TIP3 4658 2.633 -17.578 46.615 1.00 0.00 TIP3 H +ATOM 38241 OH2 TIP3 4659 10.753 -16.933 45.704 1.00 0.00 TIP3 O +ATOM 38242 H1 TIP3 4659 11.389 -17.242 46.388 1.00 0.00 TIP3 H +ATOM 38243 H2 TIP3 4659 11.319 -16.319 45.211 1.00 0.00 TIP3 H +ATOM 38244 OH2 TIP3 4660 -0.349 -14.552 48.062 1.00 0.00 TIP3 O +ATOM 38245 H1 TIP3 4660 0.304 -15.097 48.531 1.00 0.00 TIP3 H +ATOM 38246 H2 TIP3 4660 -0.232 -14.892 47.155 1.00 0.00 TIP3 H +ATOM 38247 OH2 TIP3 4661 4.785 -13.025 47.434 1.00 0.00 TIP3 O +ATOM 38248 H1 TIP3 4661 5.488 -13.606 47.769 1.00 0.00 TIP3 H +ATOM 38249 H2 TIP3 4661 4.301 -13.658 46.869 1.00 0.00 TIP3 H +ATOM 38250 OH2 TIP3 4662 15.724 -16.537 52.770 1.00 0.00 TIP3 O +ATOM 38251 H1 TIP3 4662 15.197 -15.717 52.646 1.00 0.00 TIP3 H +ATOM 38252 H2 TIP3 4662 15.872 -16.512 53.734 1.00 0.00 TIP3 H +ATOM 38253 OH2 TIP3 4663 1.960 -18.102 51.360 1.00 0.00 TIP3 O +ATOM 38254 H1 TIP3 4663 1.668 -17.517 50.626 1.00 0.00 TIP3 H +ATOM 38255 H2 TIP3 4663 1.287 -17.889 52.050 1.00 0.00 TIP3 H +ATOM 38256 OH2 TIP3 4664 9.264 -8.670 44.887 1.00 0.00 TIP3 O +ATOM 38257 H1 TIP3 4664 9.003 -8.928 43.990 1.00 0.00 TIP3 H +ATOM 38258 H2 TIP3 4664 8.898 -7.758 44.960 1.00 0.00 TIP3 H +ATOM 38259 OH2 TIP3 4665 4.432 -10.462 51.544 1.00 0.00 TIP3 O +ATOM 38260 H1 TIP3 4665 3.753 -9.813 51.836 1.00 0.00 TIP3 H +ATOM 38261 H2 TIP3 4665 5.148 -9.854 51.295 1.00 0.00 TIP3 H +ATOM 38262 OH2 TIP3 4666 12.608 -17.598 47.677 1.00 0.00 TIP3 O +ATOM 38263 H1 TIP3 4666 12.356 -18.305 48.270 1.00 0.00 TIP3 H +ATOM 38264 H2 TIP3 4666 13.266 -17.138 48.225 1.00 0.00 TIP3 H +ATOM 38265 OH2 TIP3 4667 1.547 -16.259 49.425 1.00 0.00 TIP3 O +ATOM 38266 H1 TIP3 4667 2.159 -15.547 49.714 1.00 0.00 TIP3 H +ATOM 38267 H2 TIP3 4667 2.037 -16.636 48.649 1.00 0.00 TIP3 H +ATOM 38268 OH2 TIP3 4668 2.921 -8.442 52.360 1.00 0.00 TIP3 O +ATOM 38269 H1 TIP3 4668 2.877 -7.488 52.124 1.00 0.00 TIP3 H +ATOM 38270 H2 TIP3 4668 2.050 -8.503 52.836 1.00 0.00 TIP3 H +ATOM 38271 OH2 TIP3 4669 -1.021 -8.869 43.178 1.00 0.00 TIP3 O +ATOM 38272 H1 TIP3 4669 -1.223 -8.474 42.312 1.00 0.00 TIP3 H +ATOM 38273 H2 TIP3 4669 -0.922 -8.077 43.744 1.00 0.00 TIP3 H +ATOM 38274 OH2 TIP3 4670 12.574 -7.174 49.975 1.00 0.00 TIP3 O +ATOM 38275 H1 TIP3 4670 11.607 -7.041 50.106 1.00 0.00 TIP3 H +ATOM 38276 H2 TIP3 4670 12.851 -6.274 49.745 1.00 0.00 TIP3 H +ATOM 38277 OH2 TIP3 4671 12.905 -18.904 51.284 1.00 0.00 TIP3 O +ATOM 38278 H1 TIP3 4671 12.202 -18.237 51.258 1.00 0.00 TIP3 H +ATOM 38279 H2 TIP3 4671 13.656 -18.415 50.885 1.00 0.00 TIP3 H +ATOM 38280 OH2 TIP3 4672 5.866 -20.745 48.806 1.00 0.00 TIP3 O +ATOM 38281 H1 TIP3 4672 5.659 -21.693 48.706 1.00 0.00 TIP3 H +ATOM 38282 H2 TIP3 4672 5.001 -20.424 49.143 1.00 0.00 TIP3 H +ATOM 38283 OH2 TIP3 4673 10.727 -5.356 46.465 1.00 0.00 TIP3 O +ATOM 38284 H1 TIP3 4673 11.205 -6.138 46.097 1.00 0.00 TIP3 H +ATOM 38285 H2 TIP3 4673 11.372 -4.648 46.234 1.00 0.00 TIP3 H +ATOM 38286 OH2 TIP3 4674 12.036 -7.393 45.104 1.00 0.00 TIP3 O +ATOM 38287 H1 TIP3 4674 11.784 -8.086 44.470 1.00 0.00 TIP3 H +ATOM 38288 H2 TIP3 4674 12.130 -7.944 45.904 1.00 0.00 TIP3 H +ATOM 38289 OH2 TIP3 4675 13.689 -8.847 53.611 1.00 0.00 TIP3 O +ATOM 38290 H1 TIP3 4675 13.807 -9.529 52.910 1.00 0.00 TIP3 H +ATOM 38291 H2 TIP3 4675 13.885 -8.027 53.116 1.00 0.00 TIP3 H +ATOM 38292 OH2 TIP3 4676 8.157 -12.015 43.300 1.00 0.00 TIP3 O +ATOM 38293 H1 TIP3 4676 7.515 -11.355 42.969 1.00 0.00 TIP3 H +ATOM 38294 H2 TIP3 4676 8.902 -11.878 42.685 1.00 0.00 TIP3 H +ATOM 38295 OH2 TIP3 4677 8.288 -13.353 40.322 1.00 0.00 TIP3 O +ATOM 38296 H1 TIP3 4677 8.984 -13.349 41.003 1.00 0.00 TIP3 H +ATOM 38297 H2 TIP3 4677 8.572 -14.114 39.810 1.00 0.00 TIP3 H +ATOM 38298 OH2 TIP3 4678 15.556 -12.540 51.595 1.00 0.00 TIP3 O +ATOM 38299 H1 TIP3 4678 14.954 -11.775 51.647 1.00 0.00 TIP3 H +ATOM 38300 H2 TIP3 4678 16.084 -12.293 50.814 1.00 0.00 TIP3 H +ATOM 38301 OH2 TIP3 4679 11.653 -11.785 44.250 1.00 0.00 TIP3 O +ATOM 38302 H1 TIP3 4679 10.913 -11.500 44.841 1.00 0.00 TIP3 H +ATOM 38303 H2 TIP3 4679 12.133 -12.422 44.807 1.00 0.00 TIP3 H +ATOM 38304 OH2 TIP3 4680 11.559 -13.589 53.393 1.00 0.00 TIP3 O +ATOM 38305 H1 TIP3 4680 11.543 -12.773 53.919 1.00 0.00 TIP3 H +ATOM 38306 H2 TIP3 4680 10.938 -13.312 52.690 1.00 0.00 TIP3 H +ATOM 38307 OH2 TIP3 4681 3.233 -11.113 46.179 1.00 0.00 TIP3 O +ATOM 38308 H1 TIP3 4681 2.928 -11.498 45.321 1.00 0.00 TIP3 H +ATOM 38309 H2 TIP3 4681 3.859 -11.796 46.507 1.00 0.00 TIP3 H +ATOM 38310 OH2 TIP3 4682 4.603 -7.668 48.812 1.00 0.00 TIP3 O +ATOM 38311 H1 TIP3 4682 4.560 -8.228 48.025 1.00 0.00 TIP3 H +ATOM 38312 H2 TIP3 4682 5.346 -8.075 49.298 1.00 0.00 TIP3 H +ATOM 38313 OH2 TIP3 4683 3.539 -12.356 49.861 1.00 0.00 TIP3 O +ATOM 38314 H1 TIP3 4683 4.070 -12.283 49.041 1.00 0.00 TIP3 H +ATOM 38315 H2 TIP3 4683 3.957 -11.681 50.448 1.00 0.00 TIP3 H +ATOM 38316 OH2 TIP3 4684 10.010 -6.733 50.518 1.00 0.00 TIP3 O +ATOM 38317 H1 TIP3 4684 9.729 -6.145 51.231 1.00 0.00 TIP3 H +ATOM 38318 H2 TIP3 4684 9.758 -7.601 50.907 1.00 0.00 TIP3 H +ATOM 38319 OH2 TIP3 4685 4.547 -7.945 54.491 1.00 0.00 TIP3 O +ATOM 38320 H1 TIP3 4685 4.076 -7.250 55.016 1.00 0.00 TIP3 H +ATOM 38321 H2 TIP3 4685 3.856 -8.129 53.811 1.00 0.00 TIP3 H +ATOM 38322 OH2 TIP3 4686 10.526 -12.524 41.901 1.00 0.00 TIP3 O +ATOM 38323 H1 TIP3 4686 11.070 -12.360 42.710 1.00 0.00 TIP3 H +ATOM 38324 H2 TIP3 4686 11.007 -12.045 41.183 1.00 0.00 TIP3 H +ATOM 38325 OH2 TIP3 4687 1.458 -11.826 53.706 1.00 0.00 TIP3 O +ATOM 38326 H1 TIP3 4687 1.564 -11.101 54.350 1.00 0.00 TIP3 H +ATOM 38327 H2 TIP3 4687 0.527 -11.686 53.473 1.00 0.00 TIP3 H +ATOM 38328 OH2 TIP3 4688 8.141 -6.367 45.294 1.00 0.00 TIP3 O +ATOM 38329 H1 TIP3 4688 8.639 -6.009 46.041 1.00 0.00 TIP3 H +ATOM 38330 H2 TIP3 4688 7.549 -5.715 44.918 1.00 0.00 TIP3 H +ATOM 38331 OH2 TIP3 4689 2.968 -6.094 55.361 1.00 0.00 TIP3 O +ATOM 38332 H1 TIP3 4689 2.792 -5.899 54.418 1.00 0.00 TIP3 H +ATOM 38333 H2 TIP3 4689 2.018 -6.020 55.588 1.00 0.00 TIP3 H +ATOM 38334 OH2 TIP3 4690 14.243 -20.853 41.836 1.00 0.00 TIP3 O +ATOM 38335 H1 TIP3 4690 13.303 -20.691 42.071 1.00 0.00 TIP3 H +ATOM 38336 H2 TIP3 4690 14.477 -20.007 41.404 1.00 0.00 TIP3 H +ATOM 38337 OH2 TIP3 4691 2.179 -12.119 43.819 1.00 0.00 TIP3 O +ATOM 38338 H1 TIP3 4691 1.912 -11.324 43.308 1.00 0.00 TIP3 H +ATOM 38339 H2 TIP3 4691 1.543 -12.778 43.535 1.00 0.00 TIP3 H +ATOM 38340 OH2 TIP3 4692 15.353 -6.476 40.200 1.00 0.00 TIP3 O +ATOM 38341 H1 TIP3 4692 15.549 -5.534 40.339 1.00 0.00 TIP3 H +ATOM 38342 H2 TIP3 4692 16.262 -6.822 40.220 1.00 0.00 TIP3 H +ATOM 38343 OH2 TIP3 4693 -1.740 -9.647 52.703 1.00 0.00 TIP3 O +ATOM 38344 H1 TIP3 4693 -2.153 -9.728 51.828 1.00 0.00 TIP3 H +ATOM 38345 H2 TIP3 4693 -1.590 -10.593 52.895 1.00 0.00 TIP3 H +ATOM 38346 OH2 TIP3 4694 -1.940 -6.879 49.416 1.00 0.00 TIP3 O +ATOM 38347 H1 TIP3 4694 -0.990 -7.040 49.480 1.00 0.00 TIP3 H +ATOM 38348 H2 TIP3 4694 -1.999 -6.107 49.993 1.00 0.00 TIP3 H +ATOM 38349 OH2 TIP3 4695 16.316 -6.260 55.277 1.00 0.00 TIP3 O +ATOM 38350 H1 TIP3 4695 16.102 -7.190 55.101 1.00 0.00 TIP3 H +ATOM 38351 H2 TIP3 4695 15.414 -5.943 55.526 1.00 0.00 TIP3 H +ATOM 38352 OH2 TIP3 4696 7.238 -6.676 54.028 1.00 0.00 TIP3 O +ATOM 38353 H1 TIP3 4696 7.288 -5.834 54.538 1.00 0.00 TIP3 H +ATOM 38354 H2 TIP3 4696 6.368 -7.052 54.271 1.00 0.00 TIP3 H +ATOM 38355 OH2 TIP3 4697 7.753 -2.908 43.651 1.00 0.00 TIP3 O +ATOM 38356 H1 TIP3 4697 7.541 -2.961 42.691 1.00 0.00 TIP3 H +ATOM 38357 H2 TIP3 4697 7.666 -1.944 43.828 1.00 0.00 TIP3 H +ATOM 38358 OH2 TIP3 4698 1.341 -4.051 45.641 1.00 0.00 TIP3 O +ATOM 38359 H1 TIP3 4698 1.496 -4.459 46.523 1.00 0.00 TIP3 H +ATOM 38360 H2 TIP3 4698 0.484 -4.455 45.413 1.00 0.00 TIP3 H +ATOM 38361 OH2 TIP3 4699 10.789 -3.685 40.801 1.00 0.00 TIP3 O +ATOM 38362 H1 TIP3 4699 11.217 -4.446 40.339 1.00 0.00 TIP3 H +ATOM 38363 H2 TIP3 4699 10.794 -4.002 41.716 1.00 0.00 TIP3 H +ATOM 38364 OH2 TIP3 4700 10.496 -3.720 43.679 1.00 0.00 TIP3 O +ATOM 38365 H1 TIP3 4700 9.525 -3.684 43.584 1.00 0.00 TIP3 H +ATOM 38366 H2 TIP3 4700 10.637 -4.598 44.075 1.00 0.00 TIP3 H +ATOM 38367 OH2 TIP3 4701 13.425 -14.797 55.627 1.00 0.00 TIP3 O +ATOM 38368 H1 TIP3 4701 12.949 -14.336 54.920 1.00 0.00 TIP3 H +ATOM 38369 H2 TIP3 4701 13.420 -15.716 55.333 1.00 0.00 TIP3 H +ATOM 38370 OH2 TIP3 4702 0.632 -8.486 53.597 1.00 0.00 TIP3 O +ATOM 38371 H1 TIP3 4702 0.773 -8.618 54.553 1.00 0.00 TIP3 H +ATOM 38372 H2 TIP3 4702 -0.306 -8.709 53.447 1.00 0.00 TIP3 H +ATOM 38373 OH2 TIP3 4703 3.279 -19.841 49.558 1.00 0.00 TIP3 O +ATOM 38374 H1 TIP3 4703 2.375 -19.988 49.201 1.00 0.00 TIP3 H +ATOM 38375 H2 TIP3 4703 3.116 -19.047 50.092 1.00 0.00 TIP3 H +ATOM 38376 OH2 TIP3 4704 7.897 -20.210 52.899 1.00 0.00 TIP3 O +ATOM 38377 H1 TIP3 4704 8.309 -20.628 53.689 1.00 0.00 TIP3 H +ATOM 38378 H2 TIP3 4704 6.931 -20.261 53.066 1.00 0.00 TIP3 H +ATOM 38379 OH2 TIP3 4705 11.168 -16.326 53.838 1.00 0.00 TIP3 O +ATOM 38380 H1 TIP3 4705 10.597 -16.550 54.614 1.00 0.00 TIP3 H +ATOM 38381 H2 TIP3 4705 11.019 -15.379 53.664 1.00 0.00 TIP3 H +ATOM 38382 OH2 TIP3 4706 11.969 -11.505 39.835 1.00 0.00 TIP3 O +ATOM 38383 H1 TIP3 4706 11.889 -11.699 38.874 1.00 0.00 TIP3 H +ATOM 38384 H2 TIP3 4706 12.822 -11.048 39.818 1.00 0.00 TIP3 H +ATOM 38385 OH2 TIP3 4707 7.590 -17.589 40.267 1.00 0.00 TIP3 O +ATOM 38386 H1 TIP3 4707 7.231 -17.669 41.165 1.00 0.00 TIP3 H +ATOM 38387 H2 TIP3 4707 7.227 -18.426 39.915 1.00 0.00 TIP3 H +ATOM 38388 OH2 TIP3 4708 3.370 -14.858 50.878 1.00 0.00 TIP3 O +ATOM 38389 H1 TIP3 4708 2.621 -14.851 51.503 1.00 0.00 TIP3 H +ATOM 38390 H2 TIP3 4708 3.321 -13.966 50.469 1.00 0.00 TIP3 H +ATOM 38391 OH2 TIP3 4709 3.338 -14.817 45.715 1.00 0.00 TIP3 O +ATOM 38392 H1 TIP3 4709 2.389 -15.012 45.583 1.00 0.00 TIP3 H +ATOM 38393 H2 TIP3 4709 3.698 -15.055 44.835 1.00 0.00 TIP3 H +ATOM 38394 OH2 TIP3 4710 8.868 -14.256 44.489 1.00 0.00 TIP3 O +ATOM 38395 H1 TIP3 4710 8.475 -13.439 44.100 1.00 0.00 TIP3 H +ATOM 38396 H2 TIP3 4710 9.539 -14.462 43.814 1.00 0.00 TIP3 H +ATOM 38397 OH2 TIP3 4711 7.886 -14.052 55.889 1.00 0.00 TIP3 O +ATOM 38398 H1 TIP3 4711 7.386 -14.840 56.204 1.00 0.00 TIP3 H +ATOM 38399 H2 TIP3 4711 8.731 -14.137 56.368 1.00 0.00 TIP3 H +ATOM 38400 OH2 TIP3 4712 9.899 -14.747 47.340 1.00 0.00 TIP3 O +ATOM 38401 H1 TIP3 4712 9.582 -14.183 46.612 1.00 0.00 TIP3 H +ATOM 38402 H2 TIP3 4712 9.967 -15.596 46.869 1.00 0.00 TIP3 H +ATOM 38403 OH2 TIP3 4713 0.981 -14.671 52.459 1.00 0.00 TIP3 O +ATOM 38404 H1 TIP3 4713 1.151 -14.250 53.318 1.00 0.00 TIP3 H +ATOM 38405 H2 TIP3 4713 0.553 -15.498 52.729 1.00 0.00 TIP3 H +ATOM 38406 OH2 TIP3 4714 4.349 -17.226 39.387 1.00 0.00 TIP3 O +ATOM 38407 H1 TIP3 4714 3.861 -17.654 40.121 1.00 0.00 TIP3 H +ATOM 38408 H2 TIP3 4714 3.642 -16.760 38.896 1.00 0.00 TIP3 H +ATOM 38409 OH2 TIP3 4715 -2.334 -17.536 46.527 1.00 0.00 TIP3 O +ATOM 38410 H1 TIP3 4715 -1.646 -17.602 47.224 1.00 0.00 TIP3 H +ATOM 38411 H2 TIP3 4715 -1.909 -17.906 45.731 1.00 0.00 TIP3 H +ATOM 38412 OH2 TIP3 4716 -1.114 -16.824 41.829 1.00 0.00 TIP3 O +ATOM 38413 H1 TIP3 4716 -0.553 -16.246 41.271 1.00 0.00 TIP3 H +ATOM 38414 H2 TIP3 4716 -1.764 -16.164 42.140 1.00 0.00 TIP3 H +ATOM 38415 OH2 TIP3 4717 9.055 -13.203 51.835 1.00 0.00 TIP3 O +ATOM 38416 H1 TIP3 4717 9.470 -13.898 51.279 1.00 0.00 TIP3 H +ATOM 38417 H2 TIP3 4717 8.577 -13.716 52.508 1.00 0.00 TIP3 H +ATOM 38418 OH2 TIP3 4718 5.915 -17.203 46.712 1.00 0.00 TIP3 O +ATOM 38419 H1 TIP3 4718 4.974 -17.211 46.979 1.00 0.00 TIP3 H +ATOM 38420 H2 TIP3 4718 6.370 -17.425 47.538 1.00 0.00 TIP3 H +ATOM 38421 OH2 TIP3 4719 0.680 -15.679 45.576 1.00 0.00 TIP3 O +ATOM 38422 H1 TIP3 4719 -0.189 -15.518 45.149 1.00 0.00 TIP3 H +ATOM 38423 H2 TIP3 4719 0.980 -16.500 45.143 1.00 0.00 TIP3 H +ATOM 38424 OH2 TIP3 4720 4.329 -15.578 43.232 1.00 0.00 TIP3 O +ATOM 38425 H1 TIP3 4720 5.293 -15.493 43.317 1.00 0.00 TIP3 H +ATOM 38426 H2 TIP3 4720 4.081 -14.924 42.551 1.00 0.00 TIP3 H +ATOM 38427 OH2 TIP3 4721 10.298 -18.043 49.935 1.00 0.00 TIP3 O +ATOM 38428 H1 TIP3 4721 9.627 -17.935 50.645 1.00 0.00 TIP3 H +ATOM 38429 H2 TIP3 4721 9.752 -18.219 49.156 1.00 0.00 TIP3 H +ATOM 38430 OH2 TIP3 4722 3.072 -14.468 40.791 1.00 0.00 TIP3 O +ATOM 38431 H1 TIP3 4722 2.536 -14.837 40.062 1.00 0.00 TIP3 H +ATOM 38432 H2 TIP3 4722 3.849 -14.185 40.284 1.00 0.00 TIP3 H +ATOM 38433 OH2 TIP3 4723 13.458 -2.255 56.251 1.00 0.00 TIP3 O +ATOM 38434 H1 TIP3 4723 13.757 -1.967 55.368 1.00 0.00 TIP3 H +ATOM 38435 H2 TIP3 4723 14.203 -1.998 56.807 1.00 0.00 TIP3 H +ATOM 38436 OH2 TIP3 4724 1.157 -9.964 55.926 1.00 0.00 TIP3 O +ATOM 38437 H1 TIP3 4724 1.889 -9.540 56.408 1.00 0.00 TIP3 H +ATOM 38438 H2 TIP3 4724 0.403 -9.731 56.495 1.00 0.00 TIP3 H +ATOM 38439 OH2 TIP3 4725 7.150 -14.447 48.593 1.00 0.00 TIP3 O +ATOM 38440 H1 TIP3 4725 7.767 -14.964 48.066 1.00 0.00 TIP3 H +ATOM 38441 H2 TIP3 4725 7.007 -15.003 49.371 1.00 0.00 TIP3 H +ATOM 38442 OH2 TIP3 4726 2.162 -18.297 45.045 1.00 0.00 TIP3 O +ATOM 38443 H1 TIP3 4726 1.828 -19.211 45.078 1.00 0.00 TIP3 H +ATOM 38444 H2 TIP3 4726 2.945 -18.400 44.489 1.00 0.00 TIP3 H +ATOM 38445 OH2 TIP3 4727 5.797 -16.143 51.024 1.00 0.00 TIP3 O +ATOM 38446 H1 TIP3 4727 4.984 -15.601 51.084 1.00 0.00 TIP3 H +ATOM 38447 H2 TIP3 4727 6.369 -15.754 51.708 1.00 0.00 TIP3 H +ATOM 38448 OH2 TIP3 4728 6.406 -9.892 42.743 1.00 0.00 TIP3 O +ATOM 38449 H1 TIP3 4728 5.609 -10.342 42.382 1.00 0.00 TIP3 H +ATOM 38450 H2 TIP3 4728 6.135 -9.730 43.669 1.00 0.00 TIP3 H +ATOM 38451 OH2 TIP3 4729 13.626 -10.650 51.528 1.00 0.00 TIP3 O +ATOM 38452 H1 TIP3 4729 14.172 -10.167 50.873 1.00 0.00 TIP3 H +ATOM 38453 H2 TIP3 4729 12.759 -10.670 51.071 1.00 0.00 TIP3 H +ATOM 38454 OH2 TIP3 4730 10.207 -17.111 40.897 1.00 0.00 TIP3 O +ATOM 38455 H1 TIP3 4730 9.258 -16.937 40.746 1.00 0.00 TIP3 H +ATOM 38456 H2 TIP3 4730 10.550 -16.260 41.249 1.00 0.00 TIP3 H +ATOM 38457 OH2 TIP3 4731 7.871 -9.603 53.957 1.00 0.00 TIP3 O +ATOM 38458 H1 TIP3 4731 7.538 -10.050 54.744 1.00 0.00 TIP3 H +ATOM 38459 H2 TIP3 4731 7.588 -8.693 54.089 1.00 0.00 TIP3 H +ATOM 38460 OH2 TIP3 4732 10.940 -15.140 42.463 1.00 0.00 TIP3 O +ATOM 38461 H1 TIP3 4732 11.796 -15.280 42.924 1.00 0.00 TIP3 H +ATOM 38462 H2 TIP3 4732 11.077 -14.310 41.975 1.00 0.00 TIP3 H +ATOM 38463 OH2 TIP3 4733 1.514 -10.499 48.495 1.00 0.00 TIP3 O +ATOM 38464 H1 TIP3 4733 2.151 -10.604 47.763 1.00 0.00 TIP3 H +ATOM 38465 H2 TIP3 4733 1.576 -11.340 48.979 1.00 0.00 TIP3 H +ATOM 38466 OH2 TIP3 4734 8.479 -8.451 41.752 1.00 0.00 TIP3 O +ATOM 38467 H1 TIP3 4734 8.128 -7.602 42.088 1.00 0.00 TIP3 H +ATOM 38468 H2 TIP3 4734 7.747 -9.064 41.984 1.00 0.00 TIP3 H +ATOM 38469 OH2 TIP3 4735 -1.511 -12.102 53.769 1.00 0.00 TIP3 O +ATOM 38470 H1 TIP3 4735 -1.359 -12.596 54.589 1.00 0.00 TIP3 H +ATOM 38471 H2 TIP3 4735 -2.126 -12.683 53.284 1.00 0.00 TIP3 H +ATOM 38472 OH2 TIP3 4736 5.497 -12.525 55.921 1.00 0.00 TIP3 O +ATOM 38473 H1 TIP3 4736 5.167 -12.897 55.089 1.00 0.00 TIP3 H +ATOM 38474 H2 TIP3 4736 6.410 -12.887 55.925 1.00 0.00 TIP3 H +ATOM 38475 OH2 TIP3 4737 10.223 -7.185 53.930 1.00 0.00 TIP3 O +ATOM 38476 H1 TIP3 4737 9.297 -7.031 53.682 1.00 0.00 TIP3 H +ATOM 38477 H2 TIP3 4737 10.163 -6.892 54.862 1.00 0.00 TIP3 H +ATOM 38478 OH2 TIP3 4738 15.845 -15.052 42.293 1.00 0.00 TIP3 O +ATOM 38479 H1 TIP3 4738 15.291 -15.310 41.528 1.00 0.00 TIP3 H +ATOM 38480 H2 TIP3 4738 15.927 -14.095 42.078 1.00 0.00 TIP3 H +ATOM 38481 OH2 TIP3 4739 15.852 -9.180 55.099 1.00 0.00 TIP3 O +ATOM 38482 H1 TIP3 4739 14.948 -8.943 54.756 1.00 0.00 TIP3 H +ATOM 38483 H2 TIP3 4739 16.349 -9.244 54.249 1.00 0.00 TIP3 H +ATOM 38484 OH2 TIP3 4740 14.007 -6.244 42.630 1.00 0.00 TIP3 O +ATOM 38485 H1 TIP3 4740 13.805 -7.103 43.024 1.00 0.00 TIP3 H +ATOM 38486 H2 TIP3 4740 14.469 -6.478 41.803 1.00 0.00 TIP3 H +ATOM 38487 OH2 TIP3 4741 11.360 -11.377 49.817 1.00 0.00 TIP3 O +ATOM 38488 H1 TIP3 4741 10.423 -11.567 49.657 1.00 0.00 TIP3 H +ATOM 38489 H2 TIP3 4741 11.787 -12.112 49.335 1.00 0.00 TIP3 H +ATOM 38490 OH2 TIP3 4742 3.903 -7.022 45.897 1.00 0.00 TIP3 O +ATOM 38491 H1 TIP3 4742 4.338 -6.188 45.684 1.00 0.00 TIP3 H +ATOM 38492 H2 TIP3 4742 3.001 -6.855 45.580 1.00 0.00 TIP3 H +ATOM 38493 OH2 TIP3 4743 -0.299 -12.250 40.478 1.00 0.00 TIP3 O +ATOM 38494 H1 TIP3 4743 0.246 -11.544 40.860 1.00 0.00 TIP3 H +ATOM 38495 H2 TIP3 4743 -1.210 -11.944 40.666 1.00 0.00 TIP3 H +ATOM 38496 OH2 TIP3 4744 5.253 -9.378 45.379 1.00 0.00 TIP3 O +ATOM 38497 H1 TIP3 4744 4.897 -8.479 45.502 1.00 0.00 TIP3 H +ATOM 38498 H2 TIP3 4744 4.593 -9.910 45.863 1.00 0.00 TIP3 H +ATOM 38499 OH2 TIP3 4745 5.735 -5.168 51.838 1.00 0.00 TIP3 O +ATOM 38500 H1 TIP3 4745 6.251 -4.405 51.550 1.00 0.00 TIP3 H +ATOM 38501 H2 TIP3 4745 6.319 -5.558 52.509 1.00 0.00 TIP3 H +ATOM 38502 OH2 TIP3 4746 4.019 -4.392 44.941 1.00 0.00 TIP3 O +ATOM 38503 H1 TIP3 4746 3.042 -4.315 45.080 1.00 0.00 TIP3 H +ATOM 38504 H2 TIP3 4746 4.306 -3.512 45.247 1.00 0.00 TIP3 H +ATOM 38505 OH2 TIP3 4747 9.208 -9.225 51.417 1.00 0.00 TIP3 O +ATOM 38506 H1 TIP3 4747 8.945 -9.400 52.348 1.00 0.00 TIP3 H +ATOM 38507 H2 TIP3 4747 9.869 -9.920 51.252 1.00 0.00 TIP3 H +ATOM 38508 OH2 TIP3 4748 11.636 -8.088 40.537 1.00 0.00 TIP3 O +ATOM 38509 H1 TIP3 4748 11.907 -8.555 41.355 1.00 0.00 TIP3 H +ATOM 38510 H2 TIP3 4748 10.689 -8.309 40.572 1.00 0.00 TIP3 H +ATOM 38511 OH2 TIP3 4749 12.129 -4.628 53.904 1.00 0.00 TIP3 O +ATOM 38512 H1 TIP3 4749 11.391 -5.117 53.485 1.00 0.00 TIP3 H +ATOM 38513 H2 TIP3 4749 12.265 -3.933 53.237 1.00 0.00 TIP3 H +ATOM 38514 OH2 TIP3 4750 16.040 -3.752 40.865 1.00 0.00 TIP3 O +ATOM 38515 H1 TIP3 4750 16.721 -3.115 40.565 1.00 0.00 TIP3 H +ATOM 38516 H2 TIP3 4750 15.317 -3.122 41.026 1.00 0.00 TIP3 H +ATOM 38517 OH2 TIP3 4751 0.159 -17.389 53.327 1.00 0.00 TIP3 O +ATOM 38518 H1 TIP3 4751 -0.749 -17.041 53.307 1.00 0.00 TIP3 H +ATOM 38519 H2 TIP3 4751 0.034 -18.237 53.797 1.00 0.00 TIP3 H +ATOM 38520 OH2 TIP3 4752 12.394 -9.507 42.754 1.00 0.00 TIP3 O +ATOM 38521 H1 TIP3 4752 12.123 -10.276 43.302 1.00 0.00 TIP3 H +ATOM 38522 H2 TIP3 4752 13.351 -9.494 42.917 1.00 0.00 TIP3 H +ATOM 38523 OH2 TIP3 4753 -0.412 -5.671 51.434 1.00 0.00 TIP3 O +ATOM 38524 H1 TIP3 4753 0.084 -6.473 51.656 1.00 0.00 TIP3 H +ATOM 38525 H2 TIP3 4753 -0.232 -5.210 52.286 1.00 0.00 TIP3 H +ATOM 38526 OH2 TIP3 4754 5.748 -7.044 39.048 1.00 0.00 TIP3 O +ATOM 38527 H1 TIP3 4754 5.815 -7.789 38.422 1.00 0.00 TIP3 H +ATOM 38528 H2 TIP3 4754 5.238 -7.478 39.765 1.00 0.00 TIP3 H +ATOM 38529 OH2 TIP3 4755 4.470 -7.519 41.503 1.00 0.00 TIP3 O +ATOM 38530 H1 TIP3 4755 4.804 -8.044 42.239 1.00 0.00 TIP3 H +ATOM 38531 H2 TIP3 4755 4.584 -6.599 41.822 1.00 0.00 TIP3 H +ATOM 38532 OH2 TIP3 4756 1.067 -10.273 42.030 1.00 0.00 TIP3 O +ATOM 38533 H1 TIP3 4756 0.328 -9.848 42.509 1.00 0.00 TIP3 H +ATOM 38534 H2 TIP3 4756 1.541 -9.520 41.632 1.00 0.00 TIP3 H +ATOM 38535 OH2 TIP3 4757 8.896 -17.591 52.306 1.00 0.00 TIP3 O +ATOM 38536 H1 TIP3 4757 9.608 -17.521 52.954 1.00 0.00 TIP3 H +ATOM 38537 H2 TIP3 4757 8.499 -18.457 52.524 1.00 0.00 TIP3 H +ATOM 38538 OH2 TIP3 4758 9.603 -18.050 43.396 1.00 0.00 TIP3 O +ATOM 38539 H1 TIP3 4758 9.833 -17.616 42.550 1.00 0.00 TIP3 H +ATOM 38540 H2 TIP3 4758 10.171 -17.569 44.015 1.00 0.00 TIP3 H +ATOM 38541 OH2 TIP3 4759 7.347 -5.821 42.247 1.00 0.00 TIP3 O +ATOM 38542 H1 TIP3 4759 6.470 -5.372 42.215 1.00 0.00 TIP3 H +ATOM 38543 H2 TIP3 4759 7.836 -5.331 41.566 1.00 0.00 TIP3 H +ATOM 38544 OH2 TIP3 4760 6.864 -16.310 44.206 1.00 0.00 TIP3 O +ATOM 38545 H1 TIP3 4760 7.607 -15.678 44.263 1.00 0.00 TIP3 H +ATOM 38546 H2 TIP3 4760 6.565 -16.421 45.130 1.00 0.00 TIP3 H +ATOM 38547 OH2 TIP3 4761 7.403 -15.258 53.415 1.00 0.00 TIP3 O +ATOM 38548 H1 TIP3 4761 7.489 -14.708 54.222 1.00 0.00 TIP3 H +ATOM 38549 H2 TIP3 4761 8.077 -15.946 53.489 1.00 0.00 TIP3 H +ATOM 38550 OH2 TIP3 4762 7.709 -19.266 45.058 1.00 0.00 TIP3 O +ATOM 38551 H1 TIP3 4762 7.338 -18.591 45.647 1.00 0.00 TIP3 H +ATOM 38552 H2 TIP3 4762 8.403 -18.718 44.614 1.00 0.00 TIP3 H +ATOM 38553 OH2 TIP3 4763 4.802 -4.841 42.246 1.00 0.00 TIP3 O +ATOM 38554 H1 TIP3 4763 4.769 -4.065 41.632 1.00 0.00 TIP3 H +ATOM 38555 H2 TIP3 4763 4.404 -4.463 43.062 1.00 0.00 TIP3 H +ATOM 38556 OH2 TIP3 4764 3.339 -18.125 41.785 1.00 0.00 TIP3 O +ATOM 38557 H1 TIP3 4764 3.281 -17.233 42.174 1.00 0.00 TIP3 H +ATOM 38558 H2 TIP3 4764 4.252 -18.364 42.044 1.00 0.00 TIP3 H +ATOM 38559 OH2 TIP3 4765 13.518 -17.423 54.272 1.00 0.00 TIP3 O +ATOM 38560 H1 TIP3 4765 12.626 -17.032 54.115 1.00 0.00 TIP3 H +ATOM 38561 H2 TIP3 4765 13.896 -17.393 53.375 1.00 0.00 TIP3 H +ATOM 38562 OH2 TIP3 4766 12.160 -13.590 48.233 1.00 0.00 TIP3 O +ATOM 38563 H1 TIP3 4766 11.352 -14.063 47.961 1.00 0.00 TIP3 H +ATOM 38564 H2 TIP3 4766 12.672 -14.267 48.733 1.00 0.00 TIP3 H +ATOM 38565 OH2 TIP3 4767 1.574 -7.680 40.801 1.00 0.00 TIP3 O +ATOM 38566 H1 TIP3 4767 2.276 -7.108 41.147 1.00 0.00 TIP3 H +ATOM 38567 H2 TIP3 4767 2.092 -8.179 40.130 1.00 0.00 TIP3 H +ATOM 38568 OH2 TIP3 4768 -0.122 -15.016 40.014 1.00 0.00 TIP3 O +ATOM 38569 H1 TIP3 4768 -0.015 -14.054 40.172 1.00 0.00 TIP3 H +ATOM 38570 H2 TIP3 4768 -0.981 -15.097 39.596 1.00 0.00 TIP3 H +ATOM 38571 OH2 TIP3 4769 13.222 -4.188 49.971 1.00 0.00 TIP3 O +ATOM 38572 H1 TIP3 4769 13.201 -3.645 49.169 1.00 0.00 TIP3 H +ATOM 38573 H2 TIP3 4769 14.195 -4.296 50.076 1.00 0.00 TIP3 H +ATOM 38574 OH2 TIP3 4770 0.737 -20.191 48.718 1.00 0.00 TIP3 O +ATOM 38575 H1 TIP3 4770 0.561 -20.224 47.747 1.00 0.00 TIP3 H +ATOM 38576 H2 TIP3 4770 0.366 -21.058 48.997 1.00 0.00 TIP3 H +ATOM 38577 OH2 TIP3 4771 -0.317 -6.290 44.890 1.00 0.00 TIP3 O +ATOM 38578 H1 TIP3 4771 -1.178 -5.859 44.817 1.00 0.00 TIP3 H +ATOM 38579 H2 TIP3 4771 0.134 -5.865 44.147 1.00 0.00 TIP3 H +ATOM 38580 OH2 TIP3 4772 -1.210 -3.593 56.305 1.00 0.00 TIP3 O +ATOM 38581 H1 TIP3 4772 -0.418 -3.939 56.746 1.00 0.00 TIP3 H +ATOM 38582 H2 TIP3 4772 -1.449 -4.427 55.837 1.00 0.00 TIP3 H +ATOM 38583 OH2 TIP3 4773 3.548 -4.671 57.655 1.00 0.00 TIP3 O +ATOM 38584 H1 TIP3 4773 4.259 -5.197 58.075 1.00 0.00 TIP3 H +ATOM 38585 H2 TIP3 4773 3.543 -5.066 56.759 1.00 0.00 TIP3 H +ATOM 38586 OH2 TIP3 4774 7.754 -5.216 39.211 1.00 0.00 TIP3 O +ATOM 38587 H1 TIP3 4774 7.028 -5.870 39.326 1.00 0.00 TIP3 H +ATOM 38588 H2 TIP3 4774 8.448 -5.814 38.897 1.00 0.00 TIP3 H +ATOM 38589 OH2 TIP3 4775 10.115 -6.346 56.494 1.00 0.00 TIP3 O +ATOM 38590 H1 TIP3 4775 9.737 -7.202 56.809 1.00 0.00 TIP3 H +ATOM 38591 H2 TIP3 4775 10.837 -6.206 57.127 1.00 0.00 TIP3 H +ATOM 38592 OH2 TIP3 4776 12.322 -5.473 39.364 1.00 0.00 TIP3 O +ATOM 38593 H1 TIP3 4776 12.584 -6.279 39.837 1.00 0.00 TIP3 H +ATOM 38594 H2 TIP3 4776 13.059 -5.304 38.758 1.00 0.00 TIP3 H +ATOM 38595 OH2 TIP3 4777 -1.279 -9.927 57.177 1.00 0.00 TIP3 O +ATOM 38596 H1 TIP3 4777 -1.003 -10.758 56.770 1.00 0.00 TIP3 H +ATOM 38597 H2 TIP3 4777 -1.899 -9.569 56.513 1.00 0.00 TIP3 H +ATOM 38598 OH2 TIP3 4778 3.174 -9.503 39.152 1.00 0.00 TIP3 O +ATOM 38599 H1 TIP3 4778 3.255 -10.321 39.660 1.00 0.00 TIP3 H +ATOM 38600 H2 TIP3 4778 3.885 -9.667 38.498 1.00 0.00 TIP3 H +ATOM 38601 OH2 TIP3 4779 5.534 -9.868 56.533 1.00 0.00 TIP3 O +ATOM 38602 H1 TIP3 4779 5.192 -9.522 55.688 1.00 0.00 TIP3 H +ATOM 38603 H2 TIP3 4779 5.562 -10.846 56.392 1.00 0.00 TIP3 H +ATOM 38604 OH2 TIP3 4780 8.617 -8.401 38.925 1.00 0.00 TIP3 O +ATOM 38605 H1 TIP3 4780 8.346 -8.351 39.858 1.00 0.00 TIP3 H +ATOM 38606 H2 TIP3 4780 8.431 -9.353 38.749 1.00 0.00 TIP3 H +ATOM 38607 OH2 TIP3 4781 11.201 -10.035 53.911 1.00 0.00 TIP3 O +ATOM 38608 H1 TIP3 4781 12.004 -9.470 53.879 1.00 0.00 TIP3 H +ATOM 38609 H2 TIP3 4781 10.525 -9.340 53.949 1.00 0.00 TIP3 H +ATOM 38610 OH2 TIP3 4782 -0.438 -12.801 56.573 1.00 0.00 TIP3 O +ATOM 38611 H1 TIP3 4782 0.234 -13.478 56.385 1.00 0.00 TIP3 H +ATOM 38612 H2 TIP3 4782 -0.190 -12.511 57.474 1.00 0.00 TIP3 H +ATOM 38613 OH2 TIP3 4783 4.392 -11.491 41.645 1.00 0.00 TIP3 O +ATOM 38614 H1 TIP3 4783 3.819 -12.058 42.180 1.00 0.00 TIP3 H +ATOM 38615 H2 TIP3 4783 4.696 -12.122 40.950 1.00 0.00 TIP3 H +ATOM 38616 OH2 TIP3 4784 3.622 -13.711 53.849 1.00 0.00 TIP3 O +ATOM 38617 H1 TIP3 4784 3.033 -12.982 54.101 1.00 0.00 TIP3 H +ATOM 38618 H2 TIP3 4784 4.046 -13.321 53.066 1.00 0.00 TIP3 H +ATOM 38619 OH2 TIP3 4785 5.460 -13.276 39.794 1.00 0.00 TIP3 O +ATOM 38620 H1 TIP3 4785 5.248 -13.300 38.840 1.00 0.00 TIP3 H +ATOM 38621 H2 TIP3 4785 6.433 -13.236 39.820 1.00 0.00 TIP3 H +ATOM 38622 OH2 TIP3 4786 8.736 -11.177 57.147 1.00 0.00 TIP3 O +ATOM 38623 H1 TIP3 4786 9.693 -11.144 57.119 1.00 0.00 TIP3 H +ATOM 38624 H2 TIP3 4786 8.549 -11.863 57.808 1.00 0.00 TIP3 H +ATOM 38625 OH2 TIP3 4787 14.735 -10.970 39.170 1.00 0.00 TIP3 O +ATOM 38626 H1 TIP3 4787 14.591 -11.328 38.278 1.00 0.00 TIP3 H +ATOM 38627 H2 TIP3 4787 14.846 -10.004 39.008 1.00 0.00 TIP3 H +ATOM 38628 OH2 TIP3 4788 4.047 -16.333 54.891 1.00 0.00 TIP3 O +ATOM 38629 H1 TIP3 4788 4.166 -17.024 54.213 1.00 0.00 TIP3 H +ATOM 38630 H2 TIP3 4788 3.987 -15.511 54.363 1.00 0.00 TIP3 H +ATOM 38631 OH2 TIP3 4789 4.461 -17.962 52.483 1.00 0.00 TIP3 O +ATOM 38632 H1 TIP3 4789 4.951 -17.476 51.775 1.00 0.00 TIP3 H +ATOM 38633 H2 TIP3 4789 3.553 -18.005 52.107 1.00 0.00 TIP3 H +ATOM 38634 OH2 TIP3 4790 5.973 -12.402 52.728 1.00 0.00 TIP3 O +ATOM 38635 H1 TIP3 4790 6.737 -12.583 52.167 1.00 0.00 TIP3 H +ATOM 38636 H2 TIP3 4790 5.595 -11.589 52.356 1.00 0.00 TIP3 H +ATOM 38637 OH2 TIP3 4791 10.363 -14.728 57.612 1.00 0.00 TIP3 O +ATOM 38638 H1 TIP3 4791 10.647 -15.654 57.552 1.00 0.00 TIP3 H +ATOM 38639 H2 TIP3 4791 11.205 -14.254 57.729 1.00 0.00 TIP3 H +ATOM 38640 OH2 TIP3 4792 11.743 -11.908 55.847 1.00 0.00 TIP3 O +ATOM 38641 H1 TIP3 4792 11.453 -11.212 55.217 1.00 0.00 TIP3 H +ATOM 38642 H2 TIP3 4792 12.691 -11.948 55.625 1.00 0.00 TIP3 H +ATOM 38643 OH2 TIP3 4793 2.455 -15.048 56.809 1.00 0.00 TIP3 O +ATOM 38644 H1 TIP3 4793 1.730 -15.672 56.630 1.00 0.00 TIP3 H +ATOM 38645 H2 TIP3 4793 3.140 -15.417 56.216 1.00 0.00 TIP3 H +ATOM 38646 OH2 TIP3 4794 5.220 -20.545 52.846 1.00 0.00 TIP3 O +ATOM 38647 H1 TIP3 4794 5.050 -19.572 52.765 1.00 0.00 TIP3 H +ATOM 38648 H2 TIP3 4794 4.474 -20.872 52.314 1.00 0.00 TIP3 H +ATOM 38649 OH2 TIP3 4795 6.485 -16.188 56.525 1.00 0.00 TIP3 O +ATOM 38650 H1 TIP3 4795 6.160 -16.422 57.415 1.00 0.00 TIP3 H +ATOM 38651 H2 TIP3 4795 5.711 -16.392 55.972 1.00 0.00 TIP3 H +ATOM 38652 OH2 TIP3 4796 9.235 -17.078 55.602 1.00 0.00 TIP3 O +ATOM 38653 H1 TIP3 4796 8.282 -16.945 55.744 1.00 0.00 TIP3 H +ATOM 38654 H2 TIP3 4796 9.489 -17.697 56.317 1.00 0.00 TIP3 H +ATOM 38655 OH2 TIP3 4797 10.830 -18.186 57.503 1.00 0.00 TIP3 O +ATOM 38656 H1 TIP3 4797 10.771 -19.175 57.498 1.00 0.00 TIP3 H +ATOM 38657 H2 TIP3 4797 10.595 -18.019 58.433 1.00 0.00 TIP3 H +ATOM 38658 OH2 TIP3 4798 0.551 -17.121 56.629 1.00 0.00 TIP3 O +ATOM 38659 H1 TIP3 4798 0.749 -17.871 56.032 1.00 0.00 TIP3 H +ATOM 38660 H2 TIP3 4798 0.482 -17.597 57.474 1.00 0.00 TIP3 H +ATOM 38661 OH2 TIP3 4799 5.395 -21.207 55.549 1.00 0.00 TIP3 O +ATOM 38662 H1 TIP3 4799 6.215 -21.732 55.558 1.00 0.00 TIP3 H +ATOM 38663 H2 TIP3 4799 5.354 -20.916 54.615 1.00 0.00 TIP3 H +ATOM 38664 OH2 TIP3 4800 5.840 -19.516 57.705 1.00 0.00 TIP3 O +ATOM 38665 H1 TIP3 4800 5.595 -20.021 56.904 1.00 0.00 TIP3 H +ATOM 38666 H2 TIP3 4800 5.260 -18.732 57.632 1.00 0.00 TIP3 H +ATOM 38667 OH2 TIP3 4801 5.296 -2.552 40.923 1.00 0.00 TIP3 O +ATOM 38668 H1 TIP3 4801 6.263 -2.489 40.924 1.00 0.00 TIP3 H +ATOM 38669 H2 TIP3 4801 5.138 -2.025 40.126 1.00 0.00 TIP3 H +ATOM 38670 OH2 TIP3 4802 -1.196 -8.030 40.318 1.00 0.00 TIP3 O +ATOM 38671 H1 TIP3 4802 -0.238 -7.915 40.504 1.00 0.00 TIP3 H +ATOM 38672 H2 TIP3 4802 -1.129 -8.684 39.580 1.00 0.00 TIP3 H +ATOM 38673 OH2 TIP3 4803 -2.373 -2.659 45.273 1.00 0.00 TIP3 O +ATOM 38674 H1 TIP3 4803 -3.120 -3.139 44.854 1.00 0.00 TIP3 H +ATOM 38675 H2 TIP3 4803 -2.109 -3.281 45.975 1.00 0.00 TIP3 H +ATOM 38676 OH2 TIP3 4804 -1.549 -4.494 47.170 1.00 0.00 TIP3 O +ATOM 38677 H1 TIP3 4804 -1.929 -5.356 47.398 1.00 0.00 TIP3 H +ATOM 38678 H2 TIP3 4804 -1.343 -4.151 48.057 1.00 0.00 TIP3 H +ATOM 38679 OH2 TIP3 4805 15.914 -3.594 50.111 1.00 0.00 TIP3 O +ATOM 38680 H1 TIP3 4805 16.054 -3.549 51.070 1.00 0.00 TIP3 H +ATOM 38681 H2 TIP3 4805 16.692 -3.117 49.797 1.00 0.00 TIP3 H +ATOM 38682 OH2 TIP3 4806 15.565 -4.115 53.070 1.00 0.00 TIP3 O +ATOM 38683 H1 TIP3 4806 15.076 -4.862 52.652 1.00 0.00 TIP3 H +ATOM 38684 H2 TIP3 4806 16.008 -4.577 53.795 1.00 0.00 TIP3 H +ATOM 38685 OH2 TIP3 4807 13.901 -8.094 57.269 1.00 0.00 TIP3 O +ATOM 38686 H1 TIP3 4807 12.988 -8.192 57.601 1.00 0.00 TIP3 H +ATOM 38687 H2 TIP3 4807 14.293 -7.380 57.814 1.00 0.00 TIP3 H +ATOM 38688 OH2 TIP3 4808 15.309 -10.026 43.121 1.00 0.00 TIP3 O +ATOM 38689 H1 TIP3 4808 16.168 -9.621 43.328 1.00 0.00 TIP3 H +ATOM 38690 H2 TIP3 4808 15.282 -10.731 43.804 1.00 0.00 TIP3 H +ATOM 38691 OH2 TIP3 4809 15.631 -11.903 45.054 1.00 0.00 TIP3 O +ATOM 38692 H1 TIP3 4809 14.909 -12.449 45.439 1.00 0.00 TIP3 H +ATOM 38693 H2 TIP3 4809 16.277 -11.868 45.795 1.00 0.00 TIP3 H +ATOM 38694 OH2 TIP3 4810 15.416 -9.292 50.041 1.00 0.00 TIP3 O +ATOM 38695 H1 TIP3 4810 16.196 -9.707 49.626 1.00 0.00 TIP3 H +ATOM 38696 H2 TIP3 4810 15.564 -8.350 49.823 1.00 0.00 TIP3 H +ATOM 38697 OH2 TIP3 4811 13.989 -6.386 52.310 1.00 0.00 TIP3 O +ATOM 38698 H1 TIP3 4811 13.294 -6.015 52.875 1.00 0.00 TIP3 H +ATOM 38699 H2 TIP3 4811 13.446 -6.766 51.591 1.00 0.00 TIP3 H +ATOM 38700 OH2 TIP3 4812 15.967 -12.146 41.424 1.00 0.00 TIP3 O +ATOM 38701 H1 TIP3 4812 15.382 -11.842 40.700 1.00 0.00 TIP3 H +ATOM 38702 H2 TIP3 4812 15.834 -11.426 42.072 1.00 0.00 TIP3 H +ATOM 38703 OH2 TIP3 4813 14.362 -14.921 39.917 1.00 0.00 TIP3 O +ATOM 38704 H1 TIP3 4813 14.424 -14.269 39.211 1.00 0.00 TIP3 H +ATOM 38705 H2 TIP3 4813 14.153 -15.748 39.429 1.00 0.00 TIP3 H +ATOM 38706 OH2 TIP3 4814 13.495 -13.486 45.637 1.00 0.00 TIP3 O +ATOM 38707 H1 TIP3 4814 13.347 -14.440 45.554 1.00 0.00 TIP3 H +ATOM 38708 H2 TIP3 4814 13.185 -13.310 46.545 1.00 0.00 TIP3 H +ATOM 38709 OH2 TIP3 4815 -1.499 -11.396 49.684 1.00 0.00 TIP3 O +ATOM 38710 H1 TIP3 4815 -1.349 -11.502 48.717 1.00 0.00 TIP3 H +ATOM 38711 H2 TIP3 4815 -0.603 -11.608 50.018 1.00 0.00 TIP3 H +ATOM 38712 OH2 TIP3 4816 14.380 -11.528 55.376 1.00 0.00 TIP3 O +ATOM 38713 H1 TIP3 4816 14.977 -12.312 55.430 1.00 0.00 TIP3 H +ATOM 38714 H2 TIP3 4816 15.000 -10.779 55.253 1.00 0.00 TIP3 H +ATOM 38715 OH2 TIP3 4817 15.819 -13.627 56.006 1.00 0.00 TIP3 O +ATOM 38716 H1 TIP3 4817 14.950 -14.043 55.818 1.00 0.00 TIP3 H +ATOM 38717 H2 TIP3 4817 16.406 -14.400 55.903 1.00 0.00 TIP3 H +ATOM 38718 OH2 TIP3 4818 13.598 -17.428 39.065 1.00 0.00 TIP3 O +ATOM 38719 H1 TIP3 4818 14.175 -17.885 39.708 1.00 0.00 TIP3 H +ATOM 38720 H2 TIP3 4818 12.734 -17.842 39.208 1.00 0.00 TIP3 H +ATOM 38721 OH2 TIP3 4819 13.104 -15.898 44.005 1.00 0.00 TIP3 O +ATOM 38722 H1 TIP3 4819 13.421 -16.816 44.173 1.00 0.00 TIP3 H +ATOM 38723 H2 TIP3 4819 13.937 -15.498 43.719 1.00 0.00 TIP3 H +ATOM 38724 OH2 TIP3 4820 13.729 -15.357 49.528 1.00 0.00 TIP3 O +ATOM 38725 H1 TIP3 4820 14.693 -15.139 49.495 1.00 0.00 TIP3 H +ATOM 38726 H2 TIP3 4820 13.598 -15.222 50.478 1.00 0.00 TIP3 H +ATOM 38727 OH2 TIP3 4821 13.849 -14.619 52.342 1.00 0.00 TIP3 O +ATOM 38728 H1 TIP3 4821 12.951 -14.332 52.613 1.00 0.00 TIP3 H +ATOM 38729 H2 TIP3 4821 14.289 -13.779 52.070 1.00 0.00 TIP3 H +ATOM 38730 OH2 TIP3 4822 -1.840 -16.055 56.016 1.00 0.00 TIP3 O +ATOM 38731 H1 TIP3 4822 -0.916 -16.391 55.989 1.00 0.00 TIP3 H +ATOM 38732 H2 TIP3 4822 -2.354 -16.901 56.011 1.00 0.00 TIP3 H +ATOM 38733 OH2 TIP3 4823 16.303 -20.520 57.653 1.00 0.00 TIP3 O +ATOM 38734 H1 TIP3 4823 16.474 -21.210 56.987 1.00 0.00 TIP3 H +ATOM 38735 H2 TIP3 4823 16.248 -19.710 57.096 1.00 0.00 TIP3 H +ATOM 38736 OH2 TIP3 4824 13.840 -18.578 44.108 1.00 0.00 TIP3 O +ATOM 38737 H1 TIP3 4824 14.091 -19.012 44.956 1.00 0.00 TIP3 H +ATOM 38738 H2 TIP3 4824 13.255 -19.233 43.689 1.00 0.00 TIP3 H +ATOM 38739 OH2 TIP3 4825 -0.695 -17.807 48.711 1.00 0.00 TIP3 O +ATOM 38740 H1 TIP3 4825 -0.233 -18.646 48.924 1.00 0.00 TIP3 H +ATOM 38741 H2 TIP3 4825 -0.089 -17.134 49.045 1.00 0.00 TIP3 H +ATOM 38742 OH2 TIP3 4826 -2.409 -14.799 49.681 1.00 0.00 TIP3 O +ATOM 38743 H1 TIP3 4826 -1.831 -15.073 48.941 1.00 0.00 TIP3 H +ATOM 38744 H2 TIP3 4826 -1.907 -14.025 49.979 1.00 0.00 TIP3 H +ATOM 38745 OH2 TIP3 4827 15.578 -18.618 55.810 1.00 0.00 TIP3 O +ATOM 38746 H1 TIP3 4827 14.680 -18.247 55.835 1.00 0.00 TIP3 H +ATOM 38747 H2 TIP3 4827 15.534 -19.113 54.994 1.00 0.00 TIP3 H +ATOM 38748 OH2 TIP3 4828 15.635 -18.581 40.680 1.00 0.00 TIP3 O +ATOM 38749 H1 TIP3 4828 16.041 -19.280 40.116 1.00 0.00 TIP3 H +ATOM 38750 H2 TIP3 4828 16.349 -17.923 40.757 1.00 0.00 TIP3 H +ATOM 38751 OH2 TIP3 4829 -2.049 -18.425 43.838 1.00 0.00 TIP3 O +ATOM 38752 H1 TIP3 4829 -2.991 -18.381 43.617 1.00 0.00 TIP3 H +ATOM 38753 H2 TIP3 4829 -1.631 -18.069 43.038 1.00 0.00 TIP3 H +ATOM 38754 OH2 TIP3 4830 12.712 -3.745 45.981 1.00 0.00 TIP3 O +ATOM 38755 H1 TIP3 4830 13.347 -4.209 45.402 1.00 0.00 TIP3 H +ATOM 38756 H2 TIP3 4830 13.286 -3.249 46.595 1.00 0.00 TIP3 H +ATOM 38757 OH2 TIP3 4831 -2.102 -19.896 52.018 1.00 0.00 TIP3 O +ATOM 38758 H1 TIP3 4831 -2.640 -20.115 52.806 1.00 0.00 TIP3 H +ATOM 38759 H2 TIP3 4831 -2.624 -19.223 51.545 1.00 0.00 TIP3 H +ATOM 38760 OH2 TIP3 4832 0.084 -6.939 56.379 1.00 0.00 TIP3 O +ATOM 38761 H1 TIP3 4832 -0.531 -6.460 55.792 1.00 0.00 TIP3 H +ATOM 38762 H2 TIP3 4832 -0.230 -6.749 57.257 1.00 0.00 TIP3 H +ATOM 38763 OH2 TIP3 4833 3.133 -5.774 52.427 1.00 0.00 TIP3 O +ATOM 38764 H1 TIP3 4833 2.714 -4.901 52.377 1.00 0.00 TIP3 H +ATOM 38765 H2 TIP3 4833 4.051 -5.555 52.177 1.00 0.00 TIP3 H +ATOM 38766 OH2 TIP3 4834 7.363 -4.267 55.387 1.00 0.00 TIP3 O +ATOM 38767 H1 TIP3 4834 7.468 -4.634 56.298 1.00 0.00 TIP3 H +ATOM 38768 H2 TIP3 4834 8.270 -3.944 55.183 1.00 0.00 TIP3 H +ATOM 38769 OH2 TIP3 4835 9.669 -2.971 54.703 1.00 0.00 TIP3 O +ATOM 38770 H1 TIP3 4835 10.392 -3.580 54.515 1.00 0.00 TIP3 H +ATOM 38771 H2 TIP3 4835 10.016 -2.523 55.503 1.00 0.00 TIP3 H +ATOM 38772 OH2 TIP3 4836 14.771 -20.363 53.672 1.00 0.00 TIP3 O +ATOM 38773 H1 TIP3 4836 13.850 -20.088 53.497 1.00 0.00 TIP3 H +ATOM 38774 H2 TIP3 4836 14.739 -21.316 53.435 1.00 0.00 TIP3 H +ATOM 38775 OH2 TIP3 4837 0.500 -2.325 52.509 1.00 0.00 TIP3 O +ATOM 38776 H1 TIP3 4837 -0.310 -1.969 52.120 1.00 0.00 TIP3 H +ATOM 38777 H2 TIP3 4837 0.219 -2.775 53.331 1.00 0.00 TIP3 H +ATOM 38778 OH2 TIP3 4838 2.963 -2.857 51.565 1.00 0.00 TIP3 O +ATOM 38779 H1 TIP3 4838 2.074 -2.744 51.988 1.00 0.00 TIP3 H +ATOM 38780 H2 TIP3 4838 2.860 -2.282 50.795 1.00 0.00 TIP3 H +ATOM 38781 OH2 TIP3 4839 7.761 -2.917 50.665 1.00 0.00 TIP3 O +ATOM 38782 H1 TIP3 4839 7.120 -2.408 50.152 1.00 0.00 TIP3 H +ATOM 38783 H2 TIP3 4839 7.769 -2.405 51.509 1.00 0.00 TIP3 H +ATOM 38784 OH2 TIP3 4840 9.913 -4.241 51.850 1.00 0.00 TIP3 O +ATOM 38785 H1 TIP3 4840 9.082 -3.913 51.466 1.00 0.00 TIP3 H +ATOM 38786 H2 TIP3 4840 10.434 -3.426 51.815 1.00 0.00 TIP3 H +ATOM 38787 OH2 TIP3 4841 12.367 -2.582 51.921 1.00 0.00 TIP3 O +ATOM 38788 H1 TIP3 4841 12.632 -1.641 51.813 1.00 0.00 TIP3 H +ATOM 38789 H2 TIP3 4841 12.770 -3.043 51.142 1.00 0.00 TIP3 H +ATOM 38790 OH2 TIP3 4842 -0.030 -3.801 49.400 1.00 0.00 TIP3 O +ATOM 38791 H1 TIP3 4842 -0.168 -4.308 50.230 1.00 0.00 TIP3 H +ATOM 38792 H2 TIP3 4842 0.793 -4.213 49.063 1.00 0.00 TIP3 H +ATOM 38793 OH2 TIP3 4843 2.021 -5.106 48.117 1.00 0.00 TIP3 O +ATOM 38794 H1 TIP3 4843 1.862 -6.031 48.388 1.00 0.00 TIP3 H +ATOM 38795 H2 TIP3 4843 2.862 -4.931 48.577 1.00 0.00 TIP3 H +ATOM 38796 OH2 TIP3 4844 4.672 -4.623 48.989 1.00 0.00 TIP3 O +ATOM 38797 H1 TIP3 4844 4.729 -5.574 48.769 1.00 0.00 TIP3 H +ATOM 38798 H2 TIP3 4844 4.611 -4.662 49.965 1.00 0.00 TIP3 H +ATOM 38799 OH2 TIP3 4845 8.113 -19.001 48.166 1.00 0.00 TIP3 O +ATOM 38800 H1 TIP3 4845 7.369 -19.582 48.407 1.00 0.00 TIP3 H +ATOM 38801 H2 TIP3 4845 8.573 -19.509 47.498 1.00 0.00 TIP3 H +ATOM 38802 OH2 TIP3 4846 13.215 -20.948 48.153 1.00 0.00 TIP3 O +ATOM 38803 H1 TIP3 4846 13.842 -20.358 47.654 1.00 0.00 TIP3 H +ATOM 38804 H2 TIP3 4846 12.364 -20.501 47.928 1.00 0.00 TIP3 H +ATOM 38805 OH2 TIP3 4847 14.856 -19.707 46.405 1.00 0.00 TIP3 O +ATOM 38806 H1 TIP3 4847 15.577 -20.250 46.018 1.00 0.00 TIP3 H +ATOM 38807 H2 TIP3 4847 15.363 -18.872 46.574 1.00 0.00 TIP3 H +ATOM 38808 OH2 TIP3 4848 0.463 -20.367 45.988 1.00 0.00 TIP3 O +ATOM 38809 H1 TIP3 4848 -0.315 -20.498 45.415 1.00 0.00 TIP3 H +ATOM 38810 H2 TIP3 4848 0.884 -21.244 45.888 1.00 0.00 TIP3 H +ATOM 38811 OH2 TIP3 4849 -0.618 -20.422 41.985 1.00 0.00 TIP3 O +ATOM 38812 H1 TIP3 4849 -0.301 -19.968 41.185 1.00 0.00 TIP3 H +ATOM 38813 H2 TIP3 4849 -1.389 -19.885 42.209 1.00 0.00 TIP3 H +ATOM 38814 OH2 TIP3 4850 4.898 -20.460 45.767 1.00 0.00 TIP3 O +ATOM 38815 H1 TIP3 4850 5.789 -20.096 45.644 1.00 0.00 TIP3 H +ATOM 38816 H2 TIP3 4850 4.877 -20.645 46.706 1.00 0.00 TIP3 H +ATOM 38817 OH2 TIP3 4851 10.699 -20.500 47.360 1.00 0.00 TIP3 O +ATOM 38818 H1 TIP3 4851 10.588 -20.210 46.442 1.00 0.00 TIP3 H +ATOM 38819 H2 TIP3 4851 10.078 -21.252 47.395 1.00 0.00 TIP3 H +ATOM 38820 OH2 TIP3 4852 11.877 -20.398 43.025 1.00 0.00 TIP3 O +ATOM 38821 H1 TIP3 4852 11.145 -19.762 42.935 1.00 0.00 TIP3 H +ATOM 38822 H2 TIP3 4852 11.429 -21.210 43.333 1.00 0.00 TIP3 H +ATOM 38823 OH2 TIP3 4853 -0.899 -4.649 42.768 1.00 0.00 TIP3 O +ATOM 38824 H1 TIP3 4853 -1.552 -4.679 42.048 1.00 0.00 TIP3 H +ATOM 38825 H2 TIP3 4853 -0.871 -3.687 42.884 1.00 0.00 TIP3 H +ATOM 38826 OH2 TIP3 4854 0.991 -18.634 40.214 1.00 0.00 TIP3 O +ATOM 38827 H1 TIP3 4854 1.512 -19.261 39.687 1.00 0.00 TIP3 H +ATOM 38828 H2 TIP3 4854 1.657 -18.343 40.859 1.00 0.00 TIP3 H +ATOM 38829 OH2 TIP3 4855 6.015 -18.424 42.606 1.00 0.00 TIP3 O +ATOM 38830 H1 TIP3 4855 6.298 -18.982 43.349 1.00 0.00 TIP3 H +ATOM 38831 H2 TIP3 4855 6.159 -17.547 43.017 1.00 0.00 TIP3 H +ATOM 38832 OH2 TIP3 4856 8.010 -3.319 41.042 1.00 0.00 TIP3 O +ATOM 38833 H1 TIP3 4856 8.923 -3.125 40.777 1.00 0.00 TIP3 H +ATOM 38834 H2 TIP3 4856 7.763 -3.870 40.267 1.00 0.00 TIP3 H +ATOM 38835 OH2 TIP3 4857 14.914 -4.032 43.694 1.00 0.00 TIP3 O +ATOM 38836 H1 TIP3 4857 14.618 -4.822 43.174 1.00 0.00 TIP3 H +ATOM 38837 H2 TIP3 4857 15.007 -3.358 42.992 1.00 0.00 TIP3 H +ATOM 38838 OH2 TIP3 4858 0.447 -19.677 55.539 1.00 0.00 TIP3 O +ATOM 38839 H1 TIP3 4858 -0.111 -20.493 55.624 1.00 0.00 TIP3 H +ATOM 38840 H2 TIP3 4858 1.326 -19.955 55.868 1.00 0.00 TIP3 H +ATOM 38841 OH2 TIP3 4859 2.348 -20.414 57.195 1.00 0.00 TIP3 O +ATOM 38842 H1 TIP3 4859 3.196 -20.759 56.866 1.00 0.00 TIP3 H +ATOM 38843 H2 TIP3 4859 1.905 -21.248 57.445 1.00 0.00 TIP3 H +ATOM 38844 OH2 TIP3 4860 0.888 -3.647 39.671 1.00 0.00 TIP3 O +ATOM 38845 H1 TIP3 4860 0.631 -3.392 40.569 1.00 0.00 TIP3 H +ATOM 38846 H2 TIP3 4860 1.666 -4.220 39.816 1.00 0.00 TIP3 H +ATOM 38847 OH2 TIP3 4861 10.451 -20.714 57.638 1.00 0.00 TIP3 O +ATOM 38848 H1 TIP3 4861 10.537 -21.554 58.126 1.00 0.00 TIP3 H +ATOM 38849 H2 TIP3 4861 11.182 -20.955 57.014 1.00 0.00 TIP3 H +ATOM 38850 OH2 TIP3 4862 13.918 -5.086 55.860 1.00 0.00 TIP3 O +ATOM 38851 H1 TIP3 4862 13.147 -5.192 55.252 1.00 0.00 TIP3 H +ATOM 38852 H2 TIP3 4862 13.808 -4.139 56.062 1.00 0.00 TIP3 H +ATOM 38853 OH2 TIP3 4863 28.149 -11.190 46.030 1.00 0.00 TIP3 O +ATOM 38854 H1 TIP3 4863 28.301 -10.229 45.842 1.00 0.00 TIP3 H +ATOM 38855 H2 TIP3 4863 27.704 -11.458 45.204 1.00 0.00 TIP3 H +ATOM 38856 OH2 TIP3 4864 26.957 -11.743 49.482 1.00 0.00 TIP3 O +ATOM 38857 H1 TIP3 4864 27.030 -12.383 50.215 1.00 0.00 TIP3 H +ATOM 38858 H2 TIP3 4864 26.549 -12.216 48.736 1.00 0.00 TIP3 H +ATOM 38859 OH2 TIP3 4865 19.508 -12.238 50.979 1.00 0.00 TIP3 O +ATOM 38860 H1 TIP3 4865 19.686 -12.993 51.567 1.00 0.00 TIP3 H +ATOM 38861 H2 TIP3 4865 20.350 -11.754 51.040 1.00 0.00 TIP3 H +ATOM 38862 OH2 TIP3 4866 30.943 -8.964 47.622 1.00 0.00 TIP3 O +ATOM 38863 H1 TIP3 4866 30.460 -9.644 48.083 1.00 0.00 TIP3 H +ATOM 38864 H2 TIP3 4866 30.902 -8.232 48.269 1.00 0.00 TIP3 H +ATOM 38865 OH2 TIP3 4867 20.497 -7.835 49.353 1.00 0.00 TIP3 O +ATOM 38866 H1 TIP3 4867 20.212 -8.728 49.062 1.00 0.00 TIP3 H +ATOM 38867 H2 TIP3 4867 21.459 -7.988 49.356 1.00 0.00 TIP3 H +ATOM 38868 OH2 TIP3 4868 17.093 -14.311 44.905 1.00 0.00 TIP3 O +ATOM 38869 H1 TIP3 4868 16.717 -13.425 44.796 1.00 0.00 TIP3 H +ATOM 38870 H2 TIP3 4868 16.590 -14.835 44.275 1.00 0.00 TIP3 H +ATOM 38871 OH2 TIP3 4869 17.819 -12.031 47.035 1.00 0.00 TIP3 O +ATOM 38872 H1 TIP3 4869 18.217 -12.816 47.462 1.00 0.00 TIP3 H +ATOM 38873 H2 TIP3 4869 18.532 -11.901 46.384 1.00 0.00 TIP3 H +ATOM 38874 OH2 TIP3 4870 28.080 -3.488 47.748 1.00 0.00 TIP3 O +ATOM 38875 H1 TIP3 4870 28.583 -4.273 47.407 1.00 0.00 TIP3 H +ATOM 38876 H2 TIP3 4870 27.740 -4.028 48.493 1.00 0.00 TIP3 H +ATOM 38877 OH2 TIP3 4871 25.533 -9.573 49.895 1.00 0.00 TIP3 O +ATOM 38878 H1 TIP3 4871 25.905 -10.057 49.147 1.00 0.00 TIP3 H +ATOM 38879 H2 TIP3 4871 26.383 -9.329 50.318 1.00 0.00 TIP3 H +ATOM 38880 OH2 TIP3 4872 34.196 -17.913 50.419 1.00 0.00 TIP3 O +ATOM 38881 H1 TIP3 4872 34.319 -17.366 51.224 1.00 0.00 TIP3 H +ATOM 38882 H2 TIP3 4872 34.853 -17.515 49.830 1.00 0.00 TIP3 H +ATOM 38883 OH2 TIP3 4873 28.944 -15.329 50.300 1.00 0.00 TIP3 O +ATOM 38884 H1 TIP3 4873 29.080 -16.301 50.410 1.00 0.00 TIP3 H +ATOM 38885 H2 TIP3 4873 28.892 -15.364 49.341 1.00 0.00 TIP3 H +ATOM 38886 OH2 TIP3 4874 21.882 -17.014 47.295 1.00 0.00 TIP3 O +ATOM 38887 H1 TIP3 4874 21.970 -16.151 46.830 1.00 0.00 TIP3 H +ATOM 38888 H2 TIP3 4874 21.469 -17.547 46.585 1.00 0.00 TIP3 H +ATOM 38889 OH2 TIP3 4875 29.678 -16.992 45.625 1.00 0.00 TIP3 O +ATOM 38890 H1 TIP3 4875 30.289 -17.279 46.346 1.00 0.00 TIP3 H +ATOM 38891 H2 TIP3 4875 30.246 -16.353 45.164 1.00 0.00 TIP3 H +ATOM 38892 OH2 TIP3 4876 18.123 -15.020 48.174 1.00 0.00 TIP3 O +ATOM 38893 H1 TIP3 4876 19.012 -15.015 48.572 1.00 0.00 TIP3 H +ATOM 38894 H2 TIP3 4876 18.429 -14.789 47.287 1.00 0.00 TIP3 H +ATOM 38895 OH2 TIP3 4877 23.724 -13.020 47.402 1.00 0.00 TIP3 O +ATOM 38896 H1 TIP3 4877 24.291 -13.704 47.766 1.00 0.00 TIP3 H +ATOM 38897 H2 TIP3 4877 23.097 -13.585 46.890 1.00 0.00 TIP3 H +ATOM 38898 OH2 TIP3 4878 34.510 -16.647 52.682 1.00 0.00 TIP3 O +ATOM 38899 H1 TIP3 4878 33.851 -15.918 52.575 1.00 0.00 TIP3 H +ATOM 38900 H2 TIP3 4878 34.553 -16.786 53.654 1.00 0.00 TIP3 H +ATOM 38901 OH2 TIP3 4879 20.802 -18.119 51.338 1.00 0.00 TIP3 O +ATOM 38902 H1 TIP3 4879 20.550 -17.501 50.608 1.00 0.00 TIP3 H +ATOM 38903 H2 TIP3 4879 20.165 -17.845 52.041 1.00 0.00 TIP3 H +ATOM 38904 OH2 TIP3 4880 28.071 -8.649 44.938 1.00 0.00 TIP3 O +ATOM 38905 H1 TIP3 4880 27.871 -8.831 44.010 1.00 0.00 TIP3 H +ATOM 38906 H2 TIP3 4880 27.821 -7.705 45.049 1.00 0.00 TIP3 H +ATOM 38907 OH2 TIP3 4881 23.315 -10.422 51.595 1.00 0.00 TIP3 O +ATOM 38908 H1 TIP3 4881 22.618 -9.780 51.808 1.00 0.00 TIP3 H +ATOM 38909 H2 TIP3 4881 24.034 -9.868 51.240 1.00 0.00 TIP3 H +ATOM 38910 OH2 TIP3 4882 31.361 -17.495 47.754 1.00 0.00 TIP3 O +ATOM 38911 H1 TIP3 4882 31.268 -18.337 48.219 1.00 0.00 TIP3 H +ATOM 38912 H2 TIP3 4882 32.153 -17.147 48.198 1.00 0.00 TIP3 H +ATOM 38913 OH2 TIP3 4883 20.460 -16.295 49.444 1.00 0.00 TIP3 O +ATOM 38914 H1 TIP3 4883 20.999 -15.504 49.655 1.00 0.00 TIP3 H +ATOM 38915 H2 TIP3 4883 20.887 -16.579 48.601 1.00 0.00 TIP3 H +ATOM 38916 OH2 TIP3 4884 21.757 -8.378 52.495 1.00 0.00 TIP3 O +ATOM 38917 H1 TIP3 4884 21.737 -7.533 52.010 1.00 0.00 TIP3 H +ATOM 38918 H2 TIP3 4884 20.798 -8.499 52.646 1.00 0.00 TIP3 H +ATOM 38919 OH2 TIP3 4885 17.842 -8.874 43.183 1.00 0.00 TIP3 O +ATOM 38920 H1 TIP3 4885 17.587 -8.482 42.329 1.00 0.00 TIP3 H +ATOM 38921 H2 TIP3 4885 17.918 -8.082 43.750 1.00 0.00 TIP3 H +ATOM 38922 OH2 TIP3 4886 31.486 -7.154 49.934 1.00 0.00 TIP3 O +ATOM 38923 H1 TIP3 4886 30.517 -7.069 50.135 1.00 0.00 TIP3 H +ATOM 38924 H2 TIP3 4886 31.679 -6.228 49.719 1.00 0.00 TIP3 H +ATOM 38925 OH2 TIP3 4887 31.770 -18.891 51.376 1.00 0.00 TIP3 O +ATOM 38926 H1 TIP3 4887 31.058 -18.252 51.239 1.00 0.00 TIP3 H +ATOM 38927 H2 TIP3 4887 32.491 -18.515 50.830 1.00 0.00 TIP3 H +ATOM 38928 OH2 TIP3 4888 24.699 -20.740 48.807 1.00 0.00 TIP3 O +ATOM 38929 H1 TIP3 4888 24.531 -21.699 48.727 1.00 0.00 TIP3 H +ATOM 38930 H2 TIP3 4888 23.829 -20.431 49.137 1.00 0.00 TIP3 H +ATOM 38931 OH2 TIP3 4889 29.754 -5.270 46.302 1.00 0.00 TIP3 O +ATOM 38932 H1 TIP3 4889 30.184 -6.082 45.982 1.00 0.00 TIP3 H +ATOM 38933 H2 TIP3 4889 30.373 -4.567 46.038 1.00 0.00 TIP3 H +ATOM 38934 OH2 TIP3 4890 30.967 -7.459 45.120 1.00 0.00 TIP3 O +ATOM 38935 H1 TIP3 4890 30.683 -8.133 44.471 1.00 0.00 TIP3 H +ATOM 38936 H2 TIP3 4890 30.936 -7.970 45.947 1.00 0.00 TIP3 H +ATOM 38937 OH2 TIP3 4891 32.511 -8.817 53.564 1.00 0.00 TIP3 O +ATOM 38938 H1 TIP3 4891 32.641 -9.502 52.878 1.00 0.00 TIP3 H +ATOM 38939 H2 TIP3 4891 32.755 -8.001 53.086 1.00 0.00 TIP3 H +ATOM 38940 OH2 TIP3 4892 27.061 -11.984 43.394 1.00 0.00 TIP3 O +ATOM 38941 H1 TIP3 4892 26.365 -11.422 43.004 1.00 0.00 TIP3 H +ATOM 38942 H2 TIP3 4892 27.790 -11.867 42.751 1.00 0.00 TIP3 H +ATOM 38943 OH2 TIP3 4893 27.145 -13.335 40.347 1.00 0.00 TIP3 O +ATOM 38944 H1 TIP3 4893 27.870 -13.326 40.999 1.00 0.00 TIP3 H +ATOM 38945 H2 TIP3 4893 27.425 -14.095 39.822 1.00 0.00 TIP3 H +ATOM 38946 OH2 TIP3 4894 34.496 -12.541 51.649 1.00 0.00 TIP3 O +ATOM 38947 H1 TIP3 4894 33.808 -11.831 51.651 1.00 0.00 TIP3 H +ATOM 38948 H2 TIP3 4894 34.927 -12.272 50.806 1.00 0.00 TIP3 H +ATOM 38949 OH2 TIP3 4895 29.942 -12.409 44.538 1.00 0.00 TIP3 O +ATOM 38950 H1 TIP3 4895 29.667 -11.569 44.940 1.00 0.00 TIP3 H +ATOM 38951 H2 TIP3 4895 30.925 -12.305 44.517 1.00 0.00 TIP3 H +ATOM 38952 OH2 TIP3 4896 30.449 -13.572 53.375 1.00 0.00 TIP3 O +ATOM 38953 H1 TIP3 4896 30.428 -12.780 53.944 1.00 0.00 TIP3 H +ATOM 38954 H2 TIP3 4896 29.780 -13.290 52.729 1.00 0.00 TIP3 H +ATOM 38955 OH2 TIP3 4897 22.135 -11.059 46.127 1.00 0.00 TIP3 O +ATOM 38956 H1 TIP3 4897 21.737 -11.514 45.347 1.00 0.00 TIP3 H +ATOM 38957 H2 TIP3 4897 22.641 -11.800 46.530 1.00 0.00 TIP3 H +ATOM 38958 OH2 TIP3 4898 23.386 -7.771 48.876 1.00 0.00 TIP3 O +ATOM 38959 H1 TIP3 4898 23.474 -8.196 48.012 1.00 0.00 TIP3 H +ATOM 38960 H2 TIP3 4898 24.213 -8.063 49.308 1.00 0.00 TIP3 H +ATOM 38961 OH2 TIP3 4899 22.447 -12.360 49.947 1.00 0.00 TIP3 O +ATOM 38962 H1 TIP3 4899 22.845 -12.257 49.059 1.00 0.00 TIP3 H +ATOM 38963 H2 TIP3 4899 22.876 -11.647 50.468 1.00 0.00 TIP3 H +ATOM 38964 OH2 TIP3 4900 29.160 -6.888 51.089 1.00 0.00 TIP3 O +ATOM 38965 H1 TIP3 4900 28.518 -6.163 51.107 1.00 0.00 TIP3 H +ATOM 38966 H2 TIP3 4900 28.566 -7.655 51.001 1.00 0.00 TIP3 H +ATOM 38967 OH2 TIP3 4901 23.269 -8.011 54.624 1.00 0.00 TIP3 O +ATOM 38968 H1 TIP3 4901 22.997 -7.135 54.979 1.00 0.00 TIP3 H +ATOM 38969 H2 TIP3 4901 22.850 -8.044 53.726 1.00 0.00 TIP3 H +ATOM 38970 OH2 TIP3 4902 29.372 -12.512 41.870 1.00 0.00 TIP3 O +ATOM 38971 H1 TIP3 4902 29.918 -12.411 42.693 1.00 0.00 TIP3 H +ATOM 38972 H2 TIP3 4902 29.911 -12.053 41.181 1.00 0.00 TIP3 H +ATOM 38973 OH2 TIP3 4903 20.364 -11.704 53.654 1.00 0.00 TIP3 O +ATOM 38974 H1 TIP3 4903 20.314 -11.246 54.497 1.00 0.00 TIP3 H +ATOM 38975 H2 TIP3 4903 19.412 -11.751 53.454 1.00 0.00 TIP3 H +ATOM 38976 OH2 TIP3 4904 27.066 -5.764 45.307 1.00 0.00 TIP3 O +ATOM 38977 H1 TIP3 4904 27.449 -5.697 46.207 1.00 0.00 TIP3 H +ATOM 38978 H2 TIP3 4904 26.509 -4.991 45.281 1.00 0.00 TIP3 H +ATOM 38979 OH2 TIP3 4905 21.606 -5.993 55.232 1.00 0.00 TIP3 O +ATOM 38980 H1 TIP3 4905 21.570 -5.819 54.266 1.00 0.00 TIP3 H +ATOM 38981 H2 TIP3 4905 20.699 -5.811 55.526 1.00 0.00 TIP3 H +ATOM 38982 OH2 TIP3 4906 33.047 -20.818 41.903 1.00 0.00 TIP3 O +ATOM 38983 H1 TIP3 4906 32.092 -20.699 42.072 1.00 0.00 TIP3 H +ATOM 38984 H2 TIP3 4906 33.294 -20.018 41.404 1.00 0.00 TIP3 H +ATOM 38985 OH2 TIP3 4907 21.071 -12.129 43.779 1.00 0.00 TIP3 O +ATOM 38986 H1 TIP3 4907 20.740 -11.333 43.317 1.00 0.00 TIP3 H +ATOM 38987 H2 TIP3 4907 20.395 -12.792 43.610 1.00 0.00 TIP3 H +ATOM 38988 OH2 TIP3 4908 34.260 -6.458 40.379 1.00 0.00 TIP3 O +ATOM 38989 H1 TIP3 4908 34.416 -5.506 40.337 1.00 0.00 TIP3 H +ATOM 38990 H2 TIP3 4908 35.151 -6.818 40.195 1.00 0.00 TIP3 H +ATOM 38991 OH2 TIP3 4909 17.165 -9.666 52.705 1.00 0.00 TIP3 O +ATOM 38992 H1 TIP3 4909 16.707 -9.728 51.844 1.00 0.00 TIP3 H +ATOM 38993 H2 TIP3 4909 17.230 -10.625 52.914 1.00 0.00 TIP3 H +ATOM 38994 OH2 TIP3 4910 16.909 -6.915 49.488 1.00 0.00 TIP3 O +ATOM 38995 H1 TIP3 4910 17.867 -7.033 49.436 1.00 0.00 TIP3 H +ATOM 38996 H2 TIP3 4910 16.846 -6.093 49.984 1.00 0.00 TIP3 H +ATOM 38997 OH2 TIP3 4911 35.153 -6.181 55.187 1.00 0.00 TIP3 O +ATOM 38998 H1 TIP3 4911 35.054 -7.140 55.148 1.00 0.00 TIP3 H +ATOM 38999 H2 TIP3 4911 34.273 -5.951 55.557 1.00 0.00 TIP3 H +ATOM 39000 OH2 TIP3 4912 26.090 -6.677 54.068 1.00 0.00 TIP3 O +ATOM 39001 H1 TIP3 4912 26.153 -5.827 54.562 1.00 0.00 TIP3 H +ATOM 39002 H2 TIP3 4912 25.233 -7.043 54.316 1.00 0.00 TIP3 H +ATOM 39003 OH2 TIP3 4913 26.519 -2.944 43.700 1.00 0.00 TIP3 O +ATOM 39004 H1 TIP3 4913 26.584 -2.835 42.742 1.00 0.00 TIP3 H +ATOM 39005 H2 TIP3 4913 26.578 -2.011 44.021 1.00 0.00 TIP3 H +ATOM 39006 OH2 TIP3 4914 20.179 -4.039 45.647 1.00 0.00 TIP3 O +ATOM 39007 H1 TIP3 4914 20.336 -4.454 46.528 1.00 0.00 TIP3 H +ATOM 39008 H2 TIP3 4914 19.340 -4.467 45.402 1.00 0.00 TIP3 H +ATOM 39009 OH2 TIP3 4915 29.513 -3.747 40.786 1.00 0.00 TIP3 O +ATOM 39010 H1 TIP3 4915 30.112 -4.425 40.370 1.00 0.00 TIP3 H +ATOM 39011 H2 TIP3 4915 29.703 -3.904 41.737 1.00 0.00 TIP3 H +ATOM 39012 OH2 TIP3 4916 29.210 -3.762 43.520 1.00 0.00 TIP3 O +ATOM 39013 H1 TIP3 4916 28.281 -3.690 43.797 1.00 0.00 TIP3 H +ATOM 39014 H2 TIP3 4916 29.500 -4.464 44.142 1.00 0.00 TIP3 H +ATOM 39015 OH2 TIP3 4917 32.378 -14.736 55.522 1.00 0.00 TIP3 O +ATOM 39016 H1 TIP3 4917 31.730 -14.346 54.920 1.00 0.00 TIP3 H +ATOM 39017 H2 TIP3 4917 32.235 -15.690 55.406 1.00 0.00 TIP3 H +ATOM 39018 OH2 TIP3 4918 19.243 -8.185 53.247 1.00 0.00 TIP3 O +ATOM 39019 H1 TIP3 4918 19.195 -8.393 54.168 1.00 0.00 TIP3 H +ATOM 39020 H2 TIP3 4918 18.414 -8.660 52.969 1.00 0.00 TIP3 H +ATOM 39021 OH2 TIP3 4919 22.143 -19.807 49.547 1.00 0.00 TIP3 O +ATOM 39022 H1 TIP3 4919 21.238 -19.961 49.203 1.00 0.00 TIP3 H +ATOM 39023 H2 TIP3 4919 21.985 -18.998 50.060 1.00 0.00 TIP3 H +ATOM 39024 OH2 TIP3 4920 26.761 -20.264 52.930 1.00 0.00 TIP3 O +ATOM 39025 H1 TIP3 4920 27.175 -20.654 53.720 1.00 0.00 TIP3 H +ATOM 39026 H2 TIP3 4920 25.792 -20.330 53.096 1.00 0.00 TIP3 H +ATOM 39027 OH2 TIP3 4921 30.049 -16.312 53.788 1.00 0.00 TIP3 O +ATOM 39028 H1 TIP3 4921 29.494 -16.557 54.571 1.00 0.00 TIP3 H +ATOM 39029 H2 TIP3 4921 29.863 -15.372 53.636 1.00 0.00 TIP3 H +ATOM 39030 OH2 TIP3 4922 30.785 -11.507 39.784 1.00 0.00 TIP3 O +ATOM 39031 H1 TIP3 4922 30.770 -11.663 38.818 1.00 0.00 TIP3 H +ATOM 39032 H2 TIP3 4922 31.634 -11.033 39.860 1.00 0.00 TIP3 H +ATOM 39033 OH2 TIP3 4923 26.398 -17.565 40.245 1.00 0.00 TIP3 O +ATOM 39034 H1 TIP3 4923 26.078 -17.654 41.159 1.00 0.00 TIP3 H +ATOM 39035 H2 TIP3 4923 26.110 -18.442 39.923 1.00 0.00 TIP3 H +ATOM 39036 OH2 TIP3 4924 22.209 -14.866 50.876 1.00 0.00 TIP3 O +ATOM 39037 H1 TIP3 4924 21.441 -14.848 51.471 1.00 0.00 TIP3 H +ATOM 39038 H2 TIP3 4924 22.170 -13.977 50.446 1.00 0.00 TIP3 H +ATOM 39039 OH2 TIP3 4925 22.404 -14.983 45.600 1.00 0.00 TIP3 O +ATOM 39040 H1 TIP3 4925 21.428 -14.858 45.629 1.00 0.00 TIP3 H +ATOM 39041 H2 TIP3 4925 22.551 -15.186 44.661 1.00 0.00 TIP3 H +ATOM 39042 OH2 TIP3 4926 27.684 -14.260 44.512 1.00 0.00 TIP3 O +ATOM 39043 H1 TIP3 4926 27.347 -13.420 44.115 1.00 0.00 TIP3 H +ATOM 39044 H2 TIP3 4926 28.408 -14.422 43.874 1.00 0.00 TIP3 H +ATOM 39045 OH2 TIP3 4927 26.754 -14.026 55.939 1.00 0.00 TIP3 O +ATOM 39046 H1 TIP3 4927 26.280 -14.854 56.196 1.00 0.00 TIP3 H +ATOM 39047 H2 TIP3 4927 27.630 -14.160 56.361 1.00 0.00 TIP3 H +ATOM 39048 OH2 TIP3 4928 28.906 -14.888 46.927 1.00 0.00 TIP3 O +ATOM 39049 H1 TIP3 4928 28.503 -14.372 46.197 1.00 0.00 TIP3 H +ATOM 39050 H2 TIP3 4928 28.900 -15.771 46.498 1.00 0.00 TIP3 H +ATOM 39051 OH2 TIP3 4929 19.853 -14.652 52.567 1.00 0.00 TIP3 O +ATOM 39052 H1 TIP3 4929 19.929 -14.300 53.459 1.00 0.00 TIP3 H +ATOM 39053 H2 TIP3 4929 19.399 -15.496 52.722 1.00 0.00 TIP3 H +ATOM 39054 OH2 TIP3 4930 23.186 -17.253 39.356 1.00 0.00 TIP3 O +ATOM 39055 H1 TIP3 4930 22.721 -17.649 40.125 1.00 0.00 TIP3 H +ATOM 39056 H2 TIP3 4930 22.488 -16.773 38.889 1.00 0.00 TIP3 H +ATOM 39057 OH2 TIP3 4931 16.484 -17.619 46.542 1.00 0.00 TIP3 O +ATOM 39058 H1 TIP3 4931 17.175 -17.573 47.240 1.00 0.00 TIP3 H +ATOM 39059 H2 TIP3 4931 16.980 -17.871 45.746 1.00 0.00 TIP3 H +ATOM 39060 OH2 TIP3 4932 17.737 -16.834 41.832 1.00 0.00 TIP3 O +ATOM 39061 H1 TIP3 4932 18.310 -16.249 41.297 1.00 0.00 TIP3 H +ATOM 39062 H2 TIP3 4932 17.086 -16.173 42.146 1.00 0.00 TIP3 H +ATOM 39063 OH2 TIP3 4933 27.923 -13.252 51.732 1.00 0.00 TIP3 O +ATOM 39064 H1 TIP3 4933 28.371 -14.045 51.382 1.00 0.00 TIP3 H +ATOM 39065 H2 TIP3 4933 27.447 -13.632 52.506 1.00 0.00 TIP3 H +ATOM 39066 OH2 TIP3 4934 24.805 -17.147 46.734 1.00 0.00 TIP3 O +ATOM 39067 H1 TIP3 4934 23.844 -17.166 46.944 1.00 0.00 TIP3 H +ATOM 39068 H2 TIP3 4934 25.207 -17.474 47.550 1.00 0.00 TIP3 H +ATOM 39069 OH2 TIP3 4935 19.593 -15.783 45.030 1.00 0.00 TIP3 O +ATOM 39070 H1 TIP3 4935 18.644 -15.611 45.142 1.00 0.00 TIP3 H +ATOM 39071 H2 TIP3 4935 19.718 -16.740 45.129 1.00 0.00 TIP3 H +ATOM 39072 OH2 TIP3 4936 23.219 -15.643 43.127 1.00 0.00 TIP3 O +ATOM 39073 H1 TIP3 4936 24.140 -15.460 43.393 1.00 0.00 TIP3 H +ATOM 39074 H2 TIP3 4936 22.930 -14.889 42.586 1.00 0.00 TIP3 H +ATOM 39075 OH2 TIP3 4937 29.146 -17.931 49.918 1.00 0.00 TIP3 O +ATOM 39076 H1 TIP3 4937 28.484 -18.000 50.643 1.00 0.00 TIP3 H +ATOM 39077 H2 TIP3 4937 28.664 -18.305 49.163 1.00 0.00 TIP3 H +ATOM 39078 OH2 TIP3 4938 21.897 -14.424 40.794 1.00 0.00 TIP3 O +ATOM 39079 H1 TIP3 4938 21.375 -14.840 40.088 1.00 0.00 TIP3 H +ATOM 39080 H2 TIP3 4938 22.717 -14.217 40.321 1.00 0.00 TIP3 H +ATOM 39081 OH2 TIP3 4939 32.345 -2.315 56.294 1.00 0.00 TIP3 O +ATOM 39082 H1 TIP3 4939 32.592 -1.974 55.416 1.00 0.00 TIP3 H +ATOM 39083 H2 TIP3 4939 33.090 -2.004 56.826 1.00 0.00 TIP3 H +ATOM 39084 OH2 TIP3 4940 20.094 -10.435 56.338 1.00 0.00 TIP3 O +ATOM 39085 H1 TIP3 4940 20.749 -9.952 56.874 1.00 0.00 TIP3 H +ATOM 39086 H2 TIP3 4940 19.244 -10.119 56.719 1.00 0.00 TIP3 H +ATOM 39087 OH2 TIP3 4941 26.203 -14.484 48.678 1.00 0.00 TIP3 O +ATOM 39088 H1 TIP3 4941 26.440 -15.127 47.996 1.00 0.00 TIP3 H +ATOM 39089 H2 TIP3 4941 25.741 -15.027 49.339 1.00 0.00 TIP3 H +ATOM 39090 OH2 TIP3 4942 21.010 -18.352 45.039 1.00 0.00 TIP3 O +ATOM 39091 H1 TIP3 4942 20.729 -19.282 45.038 1.00 0.00 TIP3 H +ATOM 39092 H2 TIP3 4942 21.811 -18.378 44.502 1.00 0.00 TIP3 H +ATOM 39093 OH2 TIP3 4943 24.671 -16.096 51.004 1.00 0.00 TIP3 O +ATOM 39094 H1 TIP3 4943 23.817 -15.613 51.070 1.00 0.00 TIP3 H +ATOM 39095 H2 TIP3 4943 25.171 -15.762 51.772 1.00 0.00 TIP3 H +ATOM 39096 OH2 TIP3 4944 25.213 -9.891 42.752 1.00 0.00 TIP3 O +ATOM 39097 H1 TIP3 4944 24.426 -10.355 42.385 1.00 0.00 TIP3 H +ATOM 39098 H2 TIP3 4944 24.964 -9.796 43.697 1.00 0.00 TIP3 H +ATOM 39099 OH2 TIP3 4945 32.504 -10.754 51.490 1.00 0.00 TIP3 O +ATOM 39100 H1 TIP3 4945 32.998 -10.183 50.864 1.00 0.00 TIP3 H +ATOM 39101 H2 TIP3 4945 31.611 -10.667 51.114 1.00 0.00 TIP3 H +ATOM 39102 OH2 TIP3 4946 29.046 -17.113 40.927 1.00 0.00 TIP3 O +ATOM 39103 H1 TIP3 4946 28.111 -16.922 40.735 1.00 0.00 TIP3 H +ATOM 39104 H2 TIP3 4946 29.407 -16.265 41.290 1.00 0.00 TIP3 H +ATOM 39105 OH2 TIP3 4947 26.756 -9.580 53.924 1.00 0.00 TIP3 O +ATOM 39106 H1 TIP3 4947 26.455 -10.053 54.707 1.00 0.00 TIP3 H +ATOM 39107 H2 TIP3 4947 26.476 -8.676 54.098 1.00 0.00 TIP3 H +ATOM 39108 OH2 TIP3 4948 29.828 -15.142 42.434 1.00 0.00 TIP3 O +ATOM 39109 H1 TIP3 4948 30.662 -15.268 42.939 1.00 0.00 TIP3 H +ATOM 39110 H2 TIP3 4948 29.942 -14.274 42.016 1.00 0.00 TIP3 H +ATOM 39111 OH2 TIP3 4949 20.368 -10.494 48.534 1.00 0.00 TIP3 O +ATOM 39112 H1 TIP3 4949 20.944 -10.629 47.756 1.00 0.00 TIP3 H +ATOM 39113 H2 TIP3 4949 20.380 -11.404 48.886 1.00 0.00 TIP3 H +ATOM 39114 OH2 TIP3 4950 27.343 -8.536 41.745 1.00 0.00 TIP3 O +ATOM 39115 H1 TIP3 4950 27.027 -7.679 42.107 1.00 0.00 TIP3 H +ATOM 39116 H2 TIP3 4950 26.589 -9.118 41.986 1.00 0.00 TIP3 H +ATOM 39117 OH2 TIP3 4951 17.357 -12.106 53.795 1.00 0.00 TIP3 O +ATOM 39118 H1 TIP3 4951 17.438 -12.607 54.631 1.00 0.00 TIP3 H +ATOM 39119 H2 TIP3 4951 16.742 -12.673 53.297 1.00 0.00 TIP3 H +ATOM 39120 OH2 TIP3 4952 24.411 -12.509 55.838 1.00 0.00 TIP3 O +ATOM 39121 H1 TIP3 4952 24.164 -12.910 54.980 1.00 0.00 TIP3 H +ATOM 39122 H2 TIP3 4952 25.334 -12.852 55.881 1.00 0.00 TIP3 H +ATOM 39123 OH2 TIP3 4953 29.080 -7.287 54.034 1.00 0.00 TIP3 O +ATOM 39124 H1 TIP3 4953 28.218 -7.028 53.655 1.00 0.00 TIP3 H +ATOM 39125 H2 TIP3 4953 28.998 -6.874 54.911 1.00 0.00 TIP3 H +ATOM 39126 OH2 TIP3 4954 34.689 -15.016 42.299 1.00 0.00 TIP3 O +ATOM 39127 H1 TIP3 4954 34.115 -15.276 41.554 1.00 0.00 TIP3 H +ATOM 39128 H2 TIP3 4954 34.774 -14.064 42.078 1.00 0.00 TIP3 H +ATOM 39129 OH2 TIP3 4955 34.670 -9.212 55.093 1.00 0.00 TIP3 O +ATOM 39130 H1 TIP3 4955 33.786 -8.957 54.747 1.00 0.00 TIP3 H +ATOM 39131 H2 TIP3 4955 35.217 -9.157 54.283 1.00 0.00 TIP3 H +ATOM 39132 OH2 TIP3 4956 32.945 -6.221 42.672 1.00 0.00 TIP3 O +ATOM 39133 H1 TIP3 4956 32.613 -7.072 42.969 1.00 0.00 TIP3 H +ATOM 39134 H2 TIP3 4956 33.299 -6.437 41.786 1.00 0.00 TIP3 H +ATOM 39135 OH2 TIP3 4957 30.242 -11.411 49.841 1.00 0.00 TIP3 O +ATOM 39136 H1 TIP3 4957 29.299 -11.429 49.659 1.00 0.00 TIP3 H +ATOM 39137 H2 TIP3 4957 30.676 -12.128 49.337 1.00 0.00 TIP3 H +ATOM 39138 OH2 TIP3 4958 22.716 -7.057 45.852 1.00 0.00 TIP3 O +ATOM 39139 H1 TIP3 4958 23.210 -6.229 45.758 1.00 0.00 TIP3 H +ATOM 39140 H2 TIP3 4958 21.827 -6.809 45.569 1.00 0.00 TIP3 H +ATOM 39141 OH2 TIP3 4959 18.506 -12.186 40.430 1.00 0.00 TIP3 O +ATOM 39142 H1 TIP3 4959 19.072 -11.557 40.908 1.00 0.00 TIP3 H +ATOM 39143 H2 TIP3 4959 17.604 -11.913 40.692 1.00 0.00 TIP3 H +ATOM 39144 OH2 TIP3 4960 24.124 -9.355 45.350 1.00 0.00 TIP3 O +ATOM 39145 H1 TIP3 4960 23.798 -8.449 45.514 1.00 0.00 TIP3 H +ATOM 39146 H2 TIP3 4960 23.454 -9.899 45.832 1.00 0.00 TIP3 H +ATOM 39147 OH2 TIP3 4961 24.565 -5.153 51.933 1.00 0.00 TIP3 O +ATOM 39148 H1 TIP3 4961 25.092 -4.450 51.515 1.00 0.00 TIP3 H +ATOM 39149 H2 TIP3 4961 25.268 -5.573 52.456 1.00 0.00 TIP3 H +ATOM 39150 OH2 TIP3 4962 22.833 -4.374 44.940 1.00 0.00 TIP3 O +ATOM 39151 H1 TIP3 4962 21.868 -4.285 45.113 1.00 0.00 TIP3 H +ATOM 39152 H2 TIP3 4962 23.165 -3.522 45.288 1.00 0.00 TIP3 H +ATOM 39153 OH2 TIP3 4963 27.971 -9.353 51.420 1.00 0.00 TIP3 O +ATOM 39154 H1 TIP3 4963 27.792 -9.386 52.383 1.00 0.00 TIP3 H +ATOM 39155 H2 TIP3 4963 28.777 -9.871 51.312 1.00 0.00 TIP3 H +ATOM 39156 OH2 TIP3 4964 30.390 -8.024 40.468 1.00 0.00 TIP3 O +ATOM 39157 H1 TIP3 4964 30.785 -8.495 41.237 1.00 0.00 TIP3 H +ATOM 39158 H2 TIP3 4964 29.481 -8.327 40.588 1.00 0.00 TIP3 H +ATOM 39159 OH2 TIP3 4965 30.945 -4.662 53.887 1.00 0.00 TIP3 O +ATOM 39160 H1 TIP3 4965 30.226 -5.124 53.413 1.00 0.00 TIP3 H +ATOM 39161 H2 TIP3 4965 31.113 -3.938 53.245 1.00 0.00 TIP3 H +ATOM 39162 OH2 TIP3 4966 34.959 -3.745 40.894 1.00 0.00 TIP3 O +ATOM 39163 H1 TIP3 4966 35.519 -3.058 40.487 1.00 0.00 TIP3 H +ATOM 39164 H2 TIP3 4966 34.126 -3.241 41.034 1.00 0.00 TIP3 H +ATOM 39165 OH2 TIP3 4967 18.998 -17.424 53.290 1.00 0.00 TIP3 O +ATOM 39166 H1 TIP3 4967 18.132 -16.989 53.396 1.00 0.00 TIP3 H +ATOM 39167 H2 TIP3 4967 18.906 -18.191 53.875 1.00 0.00 TIP3 H +ATOM 39168 OH2 TIP3 4968 31.067 -9.168 42.764 1.00 0.00 TIP3 O +ATOM 39169 H1 TIP3 4968 30.870 -10.064 43.098 1.00 0.00 TIP3 H +ATOM 39170 H2 TIP3 4968 32.026 -9.328 42.783 1.00 0.00 TIP3 H +ATOM 39171 OH2 TIP3 4969 18.594 -5.591 51.745 1.00 0.00 TIP3 O +ATOM 39172 H1 TIP3 4969 18.944 -6.493 51.749 1.00 0.00 TIP3 H +ATOM 39173 H2 TIP3 4969 18.866 -5.251 52.600 1.00 0.00 TIP3 H +ATOM 39174 OH2 TIP3 4970 24.615 -7.012 39.092 1.00 0.00 TIP3 O +ATOM 39175 H1 TIP3 4970 24.683 -7.742 38.441 1.00 0.00 TIP3 H +ATOM 39176 H2 TIP3 4970 24.108 -7.499 39.783 1.00 0.00 TIP3 H +ATOM 39177 OH2 TIP3 4971 23.408 -7.500 41.480 1.00 0.00 TIP3 O +ATOM 39178 H1 TIP3 4971 23.597 -8.098 42.229 1.00 0.00 TIP3 H +ATOM 39179 H2 TIP3 4971 23.272 -6.633 41.911 1.00 0.00 TIP3 H +ATOM 39180 OH2 TIP3 4972 19.915 -10.277 41.983 1.00 0.00 TIP3 O +ATOM 39181 H1 TIP3 4972 19.178 -9.863 42.477 1.00 0.00 TIP3 H +ATOM 39182 H2 TIP3 4972 20.403 -9.503 41.651 1.00 0.00 TIP3 H +ATOM 39183 OH2 TIP3 4973 27.746 -17.593 52.306 1.00 0.00 TIP3 O +ATOM 39184 H1 TIP3 4973 28.478 -17.526 52.931 1.00 0.00 TIP3 H +ATOM 39185 H2 TIP3 4973 27.354 -18.457 52.537 1.00 0.00 TIP3 H +ATOM 39186 OH2 TIP3 4974 28.451 -18.050 43.394 1.00 0.00 TIP3 O +ATOM 39187 H1 TIP3 4974 28.687 -17.593 42.561 1.00 0.00 TIP3 H +ATOM 39188 H2 TIP3 4974 29.037 -17.585 44.014 1.00 0.00 TIP3 H +ATOM 39189 OH2 TIP3 4975 26.359 -6.146 42.255 1.00 0.00 TIP3 O +ATOM 39190 H1 TIP3 4975 25.608 -5.684 42.628 1.00 0.00 TIP3 H +ATOM 39191 H2 TIP3 4975 26.924 -5.543 41.746 1.00 0.00 TIP3 H +ATOM 39192 OH2 TIP3 4976 25.701 -16.337 44.166 1.00 0.00 TIP3 O +ATOM 39193 H1 TIP3 4976 26.440 -15.699 44.221 1.00 0.00 TIP3 H +ATOM 39194 H2 TIP3 4976 25.403 -16.425 45.094 1.00 0.00 TIP3 H +ATOM 39195 OH2 TIP3 4977 26.321 -15.214 53.363 1.00 0.00 TIP3 O +ATOM 39196 H1 TIP3 4977 26.340 -14.727 54.206 1.00 0.00 TIP3 H +ATOM 39197 H2 TIP3 4977 26.916 -15.964 53.499 1.00 0.00 TIP3 H +ATOM 39198 OH2 TIP3 4978 26.562 -19.263 45.060 1.00 0.00 TIP3 O +ATOM 39199 H1 TIP3 4978 26.207 -18.605 45.680 1.00 0.00 TIP3 H +ATOM 39200 H2 TIP3 4978 27.258 -18.708 44.625 1.00 0.00 TIP3 H +ATOM 39201 OH2 TIP3 4979 22.968 -4.874 42.354 1.00 0.00 TIP3 O +ATOM 39202 H1 TIP3 4979 22.946 -4.051 41.839 1.00 0.00 TIP3 H +ATOM 39203 H2 TIP3 4979 23.022 -4.532 43.280 1.00 0.00 TIP3 H +ATOM 39204 OH2 TIP3 4980 22.198 -18.110 41.782 1.00 0.00 TIP3 O +ATOM 39205 H1 TIP3 4980 22.155 -17.220 42.191 1.00 0.00 TIP3 H +ATOM 39206 H2 TIP3 4980 23.107 -18.364 42.048 1.00 0.00 TIP3 H +ATOM 39207 OH2 TIP3 4981 32.440 -17.382 54.278 1.00 0.00 TIP3 O +ATOM 39208 H1 TIP3 4981 31.506 -17.080 54.160 1.00 0.00 TIP3 H +ATOM 39209 H2 TIP3 4981 32.720 -17.477 53.353 1.00 0.00 TIP3 H +ATOM 39210 OH2 TIP3 4982 30.957 -13.650 48.391 1.00 0.00 TIP3 O +ATOM 39211 H1 TIP3 4982 30.448 -14.175 47.743 1.00 0.00 TIP3 H +ATOM 39212 H2 TIP3 4982 31.630 -14.291 48.737 1.00 0.00 TIP3 H +ATOM 39213 OH2 TIP3 4983 20.442 -7.662 40.802 1.00 0.00 TIP3 O +ATOM 39214 H1 TIP3 4983 21.135 -7.088 41.153 1.00 0.00 TIP3 H +ATOM 39215 H2 TIP3 4983 20.941 -8.170 40.132 1.00 0.00 TIP3 H +ATOM 39216 OH2 TIP3 4984 18.779 -14.994 39.963 1.00 0.00 TIP3 O +ATOM 39217 H1 TIP3 4984 18.820 -14.045 40.205 1.00 0.00 TIP3 H +ATOM 39218 H2 TIP3 4984 17.876 -15.136 39.674 1.00 0.00 TIP3 H +ATOM 39219 OH2 TIP3 4985 32.104 -4.257 49.929 1.00 0.00 TIP3 O +ATOM 39220 H1 TIP3 4985 32.024 -3.644 49.170 1.00 0.00 TIP3 H +ATOM 39221 H2 TIP3 4985 33.076 -4.266 50.060 1.00 0.00 TIP3 H +ATOM 39222 OH2 TIP3 4986 19.577 -20.220 48.768 1.00 0.00 TIP3 O +ATOM 39223 H1 TIP3 4986 19.458 -20.178 47.791 1.00 0.00 TIP3 H +ATOM 39224 H2 TIP3 4986 19.237 -21.117 48.933 1.00 0.00 TIP3 H +ATOM 39225 OH2 TIP3 4987 18.608 -6.303 44.873 1.00 0.00 TIP3 O +ATOM 39226 H1 TIP3 4987 17.730 -5.925 44.783 1.00 0.00 TIP3 H +ATOM 39227 H2 TIP3 4987 19.022 -5.861 44.122 1.00 0.00 TIP3 H +ATOM 39228 OH2 TIP3 4988 17.799 -3.628 56.102 1.00 0.00 TIP3 O +ATOM 39229 H1 TIP3 4988 18.338 -3.835 56.883 1.00 0.00 TIP3 H +ATOM 39230 H2 TIP3 4988 17.326 -4.464 55.948 1.00 0.00 TIP3 H +ATOM 39231 OH2 TIP3 4989 22.340 -4.879 57.676 1.00 0.00 TIP3 O +ATOM 39232 H1 TIP3 4989 23.196 -5.136 58.076 1.00 0.00 TIP3 H +ATOM 39233 H2 TIP3 4989 22.509 -5.035 56.735 1.00 0.00 TIP3 H +ATOM 39234 OH2 TIP3 4990 26.589 -5.223 39.241 1.00 0.00 TIP3 O +ATOM 39235 H1 TIP3 4990 25.921 -5.950 39.234 1.00 0.00 TIP3 H +ATOM 39236 H2 TIP3 4990 27.340 -5.736 38.880 1.00 0.00 TIP3 H +ATOM 39237 OH2 TIP3 4991 28.881 -6.303 56.535 1.00 0.00 TIP3 O +ATOM 39238 H1 TIP3 4991 28.607 -7.219 56.748 1.00 0.00 TIP3 H +ATOM 39239 H2 TIP3 4991 29.698 -6.206 57.063 1.00 0.00 TIP3 H +ATOM 39240 OH2 TIP3 4992 31.150 -5.370 39.493 1.00 0.00 TIP3 O +ATOM 39241 H1 TIP3 4992 31.393 -6.245 39.847 1.00 0.00 TIP3 H +ATOM 39242 H2 TIP3 4992 31.810 -5.291 38.786 1.00 0.00 TIP3 H +ATOM 39243 OH2 TIP3 4993 17.607 -9.855 57.124 1.00 0.00 TIP3 O +ATOM 39244 H1 TIP3 4993 17.750 -10.792 56.898 1.00 0.00 TIP3 H +ATOM 39245 H2 TIP3 4993 16.910 -9.628 56.483 1.00 0.00 TIP3 H +ATOM 39246 OH2 TIP3 4994 22.015 -9.525 39.116 1.00 0.00 TIP3 O +ATOM 39247 H1 TIP3 4994 22.151 -10.264 39.727 1.00 0.00 TIP3 H +ATOM 39248 H2 TIP3 4994 22.794 -9.638 38.537 1.00 0.00 TIP3 H +ATOM 39249 OH2 TIP3 4995 24.245 -9.836 56.484 1.00 0.00 TIP3 O +ATOM 39250 H1 TIP3 4995 24.114 -9.478 55.581 1.00 0.00 TIP3 H +ATOM 39251 H2 TIP3 4995 24.512 -10.773 56.334 1.00 0.00 TIP3 H +ATOM 39252 OH2 TIP3 4996 27.341 -8.387 38.938 1.00 0.00 TIP3 O +ATOM 39253 H1 TIP3 4996 27.196 -8.390 39.895 1.00 0.00 TIP3 H +ATOM 39254 H2 TIP3 4996 27.270 -9.356 38.760 1.00 0.00 TIP3 H +ATOM 39255 OH2 TIP3 4997 30.061 -10.023 53.905 1.00 0.00 TIP3 O +ATOM 39256 H1 TIP3 4997 30.872 -9.470 53.896 1.00 0.00 TIP3 H +ATOM 39257 H2 TIP3 4997 29.390 -9.321 53.942 1.00 0.00 TIP3 H +ATOM 39258 OH2 TIP3 4998 18.634 -12.739 56.527 1.00 0.00 TIP3 O +ATOM 39259 H1 TIP3 4998 18.939 -13.647 56.466 1.00 0.00 TIP3 H +ATOM 39260 H2 TIP3 4998 18.370 -12.703 57.465 1.00 0.00 TIP3 H +ATOM 39261 OH2 TIP3 4999 23.217 -11.503 41.620 1.00 0.00 TIP3 O +ATOM 39262 H1 TIP3 4999 22.685 -12.054 42.219 1.00 0.00 TIP3 H +ATOM 39263 H2 TIP3 4999 23.539 -12.157 40.960 1.00 0.00 TIP3 H +ATOM 39264 OH2 TIP3 5000 22.513 -13.641 53.936 1.00 0.00 TIP3 O +ATOM 39265 H1 TIP3 5000 21.819 -12.975 54.029 1.00 0.00 TIP3 H +ATOM 39266 H2 TIP3 5000 22.907 -13.371 53.083 1.00 0.00 TIP3 H +ATOM 39267 OH2 TIP3 5001 24.297 -13.287 39.780 1.00 0.00 TIP3 O +ATOM 39268 H1 TIP3 5001 24.147 -13.325 38.818 1.00 0.00 TIP3 H +ATOM 39269 H2 TIP3 5001 25.274 -13.245 39.860 1.00 0.00 TIP3 H +ATOM 39270 OH2 TIP3 5002 27.572 -11.115 57.272 1.00 0.00 TIP3 O +ATOM 39271 H1 TIP3 5002 28.509 -11.177 57.033 1.00 0.00 TIP3 H +ATOM 39272 H2 TIP3 5002 27.445 -11.909 57.816 1.00 0.00 TIP3 H +ATOM 39273 OH2 TIP3 5003 33.686 -11.116 39.172 1.00 0.00 TIP3 O +ATOM 39274 H1 TIP3 5003 33.404 -11.312 38.268 1.00 0.00 TIP3 H +ATOM 39275 H2 TIP3 5003 33.697 -10.123 39.192 1.00 0.00 TIP3 H +ATOM 39276 OH2 TIP3 5004 22.965 -16.268 54.879 1.00 0.00 TIP3 O +ATOM 39277 H1 TIP3 5004 23.034 -17.005 54.235 1.00 0.00 TIP3 H +ATOM 39278 H2 TIP3 5004 22.808 -15.488 54.312 1.00 0.00 TIP3 H +ATOM 39279 OH2 TIP3 5005 23.320 -17.942 52.482 1.00 0.00 TIP3 O +ATOM 39280 H1 TIP3 5005 23.821 -17.472 51.773 1.00 0.00 TIP3 H +ATOM 39281 H2 TIP3 5005 22.416 -18.007 52.099 1.00 0.00 TIP3 H +ATOM 39282 OH2 TIP3 5006 24.836 -12.395 52.771 1.00 0.00 TIP3 O +ATOM 39283 H1 TIP3 5006 25.576 -12.594 52.195 1.00 0.00 TIP3 H +ATOM 39284 H2 TIP3 5006 24.457 -11.594 52.365 1.00 0.00 TIP3 H +ATOM 39285 OH2 TIP3 5007 29.251 -14.706 57.570 1.00 0.00 TIP3 O +ATOM 39286 H1 TIP3 5007 29.466 -15.650 57.662 1.00 0.00 TIP3 H +ATOM 39287 H2 TIP3 5007 30.114 -14.295 57.761 1.00 0.00 TIP3 H +ATOM 39288 OH2 TIP3 5008 30.594 -11.871 55.900 1.00 0.00 TIP3 O +ATOM 39289 H1 TIP3 5008 30.327 -11.187 55.251 1.00 0.00 TIP3 H +ATOM 39290 H2 TIP3 5008 31.551 -11.901 55.707 1.00 0.00 TIP3 H +ATOM 39291 OH2 TIP3 5009 21.360 -15.011 56.778 1.00 0.00 TIP3 O +ATOM 39292 H1 TIP3 5009 20.617 -15.672 56.760 1.00 0.00 TIP3 H +ATOM 39293 H2 TIP3 5009 21.974 -15.495 56.189 1.00 0.00 TIP3 H +ATOM 39294 OH2 TIP3 5010 24.042 -20.528 52.922 1.00 0.00 TIP3 O +ATOM 39295 H1 TIP3 5010 23.883 -19.565 52.774 1.00 0.00 TIP3 H +ATOM 39296 H2 TIP3 5010 23.358 -20.890 52.328 1.00 0.00 TIP3 H +ATOM 39297 OH2 TIP3 5011 25.306 -16.104 56.502 1.00 0.00 TIP3 O +ATOM 39298 H1 TIP3 5011 25.072 -16.483 57.382 1.00 0.00 TIP3 H +ATOM 39299 H2 TIP3 5011 24.590 -16.427 55.923 1.00 0.00 TIP3 H +ATOM 39300 OH2 TIP3 5012 28.102 -17.037 55.605 1.00 0.00 TIP3 O +ATOM 39301 H1 TIP3 5012 27.142 -16.954 55.711 1.00 0.00 TIP3 H +ATOM 39302 H2 TIP3 5012 28.347 -17.654 56.336 1.00 0.00 TIP3 H +ATOM 39303 OH2 TIP3 5013 29.509 -18.460 57.423 1.00 0.00 TIP3 O +ATOM 39304 H1 TIP3 5013 29.600 -19.422 57.565 1.00 0.00 TIP3 H +ATOM 39305 H2 TIP3 5013 29.477 -18.063 58.330 1.00 0.00 TIP3 H +ATOM 39306 OH2 TIP3 5014 19.869 -17.187 56.628 1.00 0.00 TIP3 O +ATOM 39307 H1 TIP3 5014 19.650 -17.899 56.010 1.00 0.00 TIP3 H +ATOM 39308 H2 TIP3 5014 19.247 -17.410 57.373 1.00 0.00 TIP3 H +ATOM 39309 OH2 TIP3 5015 24.276 -21.233 55.577 1.00 0.00 TIP3 O +ATOM 39310 H1 TIP3 5015 25.126 -21.702 55.534 1.00 0.00 TIP3 H +ATOM 39311 H2 TIP3 5015 24.205 -20.946 54.640 1.00 0.00 TIP3 H +ATOM 39312 OH2 TIP3 5016 24.598 -19.555 57.701 1.00 0.00 TIP3 O +ATOM 39313 H1 TIP3 5016 24.436 -19.995 56.848 1.00 0.00 TIP3 H +ATOM 39314 H2 TIP3 5016 24.106 -18.710 57.632 1.00 0.00 TIP3 H +ATOM 39315 OH2 TIP3 5017 24.024 -2.206 40.826 1.00 0.00 TIP3 O +ATOM 39316 H1 TIP3 5017 24.982 -2.057 40.884 1.00 0.00 TIP3 H +ATOM 39317 H2 TIP3 5017 23.904 -1.765 39.964 1.00 0.00 TIP3 H +ATOM 39318 OH2 TIP3 5018 17.683 -8.038 40.336 1.00 0.00 TIP3 O +ATOM 39319 H1 TIP3 5018 18.648 -7.940 40.500 1.00 0.00 TIP3 H +ATOM 39320 H2 TIP3 5018 17.702 -8.663 39.572 1.00 0.00 TIP3 H +ATOM 39321 OH2 TIP3 5019 16.381 -2.639 45.348 1.00 0.00 TIP3 O +ATOM 39322 H1 TIP3 5019 15.867 -3.272 44.815 1.00 0.00 TIP3 H +ATOM 39323 H2 TIP3 5019 16.809 -3.242 45.993 1.00 0.00 TIP3 H +ATOM 39324 OH2 TIP3 5020 17.262 -4.480 47.167 1.00 0.00 TIP3 O +ATOM 39325 H1 TIP3 5020 16.955 -5.365 47.409 1.00 0.00 TIP3 H +ATOM 39326 H2 TIP3 5020 17.553 -4.145 48.037 1.00 0.00 TIP3 H +ATOM 39327 OH2 TIP3 5021 34.776 -3.701 50.078 1.00 0.00 TIP3 O +ATOM 39328 H1 TIP3 5021 34.865 -3.597 51.038 1.00 0.00 TIP3 H +ATOM 39329 H2 TIP3 5021 35.541 -3.182 49.786 1.00 0.00 TIP3 H +ATOM 39330 OH2 TIP3 5022 34.360 -4.101 53.068 1.00 0.00 TIP3 O +ATOM 39331 H1 TIP3 5022 33.919 -4.870 52.652 1.00 0.00 TIP3 H +ATOM 39332 H2 TIP3 5022 34.868 -4.557 53.762 1.00 0.00 TIP3 H +ATOM 39333 OH2 TIP3 5023 32.851 -8.386 57.729 1.00 0.00 TIP3 O +ATOM 39334 H1 TIP3 5023 31.943 -8.393 58.081 1.00 0.00 TIP3 H +ATOM 39335 H2 TIP3 5023 33.224 -7.565 58.097 1.00 0.00 TIP3 H +ATOM 39336 OH2 TIP3 5024 34.734 -9.910 42.901 1.00 0.00 TIP3 O +ATOM 39337 H1 TIP3 5024 35.311 -9.520 43.561 1.00 0.00 TIP3 H +ATOM 39338 H2 TIP3 5024 34.202 -10.541 43.443 1.00 0.00 TIP3 H +ATOM 39339 OH2 TIP3 5025 34.768 -12.099 45.154 1.00 0.00 TIP3 O +ATOM 39340 H1 TIP3 5025 33.829 -12.359 45.328 1.00 0.00 TIP3 H +ATOM 39341 H2 TIP3 5025 35.126 -11.861 46.019 1.00 0.00 TIP3 H +ATOM 39342 OH2 TIP3 5026 34.309 -9.282 50.044 1.00 0.00 TIP3 O +ATOM 39343 H1 TIP3 5026 35.095 -9.676 49.624 1.00 0.00 TIP3 H +ATOM 39344 H2 TIP3 5026 34.435 -8.332 49.847 1.00 0.00 TIP3 H +ATOM 39345 OH2 TIP3 5027 32.828 -6.378 52.259 1.00 0.00 TIP3 O +ATOM 39346 H1 TIP3 5027 32.163 -6.011 52.867 1.00 0.00 TIP3 H +ATOM 39347 H2 TIP3 5027 32.254 -6.707 51.528 1.00 0.00 TIP3 H +ATOM 39348 OH2 TIP3 5028 34.910 -12.138 41.366 1.00 0.00 TIP3 O +ATOM 39349 H1 TIP3 5028 34.222 -11.854 40.724 1.00 0.00 TIP3 H +ATOM 39350 H2 TIP3 5028 34.737 -11.468 42.064 1.00 0.00 TIP3 H +ATOM 39351 OH2 TIP3 5029 33.181 -14.893 39.941 1.00 0.00 TIP3 O +ATOM 39352 H1 TIP3 5029 33.294 -14.228 39.252 1.00 0.00 TIP3 H +ATOM 39353 H2 TIP3 5029 32.989 -15.713 39.443 1.00 0.00 TIP3 H +ATOM 39354 OH2 TIP3 5030 32.418 -13.607 45.749 1.00 0.00 TIP3 O +ATOM 39355 H1 TIP3 5030 32.171 -14.523 45.583 1.00 0.00 TIP3 H +ATOM 39356 H2 TIP3 5030 31.986 -13.337 46.563 1.00 0.00 TIP3 H +ATOM 39357 OH2 TIP3 5031 17.355 -11.350 49.705 1.00 0.00 TIP3 O +ATOM 39358 H1 TIP3 5031 17.509 -11.481 48.744 1.00 0.00 TIP3 H +ATOM 39359 H2 TIP3 5031 18.247 -11.606 50.033 1.00 0.00 TIP3 H +ATOM 39360 OH2 TIP3 5032 33.221 -11.517 55.297 1.00 0.00 TIP3 O +ATOM 39361 H1 TIP3 5032 33.854 -12.253 55.441 1.00 0.00 TIP3 H +ATOM 39362 H2 TIP3 5032 33.778 -10.702 55.320 1.00 0.00 TIP3 H +ATOM 39363 OH2 TIP3 5033 34.785 -13.717 55.770 1.00 0.00 TIP3 O +ATOM 39364 H1 TIP3 5033 33.850 -14.025 55.881 1.00 0.00 TIP3 H +ATOM 39365 H2 TIP3 5033 35.269 -14.454 56.180 1.00 0.00 TIP3 H +ATOM 39366 OH2 TIP3 5034 32.430 -17.432 39.073 1.00 0.00 TIP3 O +ATOM 39367 H1 TIP3 5034 33.017 -17.923 39.681 1.00 0.00 TIP3 H +ATOM 39368 H2 TIP3 5034 31.579 -17.868 39.201 1.00 0.00 TIP3 H +ATOM 39369 OH2 TIP3 5035 31.941 -15.935 44.001 1.00 0.00 TIP3 O +ATOM 39370 H1 TIP3 5035 32.298 -16.831 44.186 1.00 0.00 TIP3 H +ATOM 39371 H2 TIP3 5035 32.753 -15.461 43.751 1.00 0.00 TIP3 H +ATOM 39372 OH2 TIP3 5036 32.652 -15.330 49.548 1.00 0.00 TIP3 O +ATOM 39373 H1 TIP3 5036 33.621 -15.161 49.485 1.00 0.00 TIP3 H +ATOM 39374 H2 TIP3 5036 32.511 -15.234 50.497 1.00 0.00 TIP3 H +ATOM 39375 OH2 TIP3 5037 32.760 -14.625 52.339 1.00 0.00 TIP3 O +ATOM 39376 H1 TIP3 5037 31.837 -14.378 52.592 1.00 0.00 TIP3 H +ATOM 39377 H2 TIP3 5037 33.102 -13.764 52.017 1.00 0.00 TIP3 H +ATOM 39378 OH2 TIP3 5038 16.989 -15.969 55.311 1.00 0.00 TIP3 O +ATOM 39379 H1 TIP3 5038 17.779 -16.141 55.865 1.00 0.00 TIP3 H +ATOM 39380 H2 TIP3 5038 16.455 -16.582 55.876 1.00 0.00 TIP3 H +ATOM 39381 OH2 TIP3 5039 35.129 -20.569 57.665 1.00 0.00 TIP3 O +ATOM 39382 H1 TIP3 5039 35.385 -21.194 56.962 1.00 0.00 TIP3 H +ATOM 39383 H2 TIP3 5039 35.033 -19.774 57.081 1.00 0.00 TIP3 H +ATOM 39384 OH2 TIP3 5040 32.643 -18.606 44.089 1.00 0.00 TIP3 O +ATOM 39385 H1 TIP3 5040 32.916 -19.016 44.942 1.00 0.00 TIP3 H +ATOM 39386 H2 TIP3 5040 32.082 -19.294 43.678 1.00 0.00 TIP3 H +ATOM 39387 OH2 TIP3 5041 18.157 -17.854 48.720 1.00 0.00 TIP3 O +ATOM 39388 H1 TIP3 5041 18.698 -18.640 48.893 1.00 0.00 TIP3 H +ATOM 39389 H2 TIP3 5041 18.732 -17.122 48.989 1.00 0.00 TIP3 H +ATOM 39390 OH2 TIP3 5042 16.298 -14.781 49.872 1.00 0.00 TIP3 O +ATOM 39391 H1 TIP3 5042 16.827 -15.167 49.128 1.00 0.00 TIP3 H +ATOM 39392 H2 TIP3 5042 16.890 -14.034 50.046 1.00 0.00 TIP3 H +ATOM 39393 OH2 TIP3 5043 34.449 -18.862 55.831 1.00 0.00 TIP3 O +ATOM 39394 H1 TIP3 5043 33.674 -18.272 55.879 1.00 0.00 TIP3 H +ATOM 39395 H2 TIP3 5043 34.371 -19.223 54.933 1.00 0.00 TIP3 H +ATOM 39396 OH2 TIP3 5044 34.467 -18.572 40.658 1.00 0.00 TIP3 O +ATOM 39397 H1 TIP3 5044 34.907 -19.311 40.180 1.00 0.00 TIP3 H +ATOM 39398 H2 TIP3 5044 35.195 -17.931 40.729 1.00 0.00 TIP3 H +ATOM 39399 OH2 TIP3 5045 16.803 -18.587 43.744 1.00 0.00 TIP3 O +ATOM 39400 H1 TIP3 5045 15.868 -18.388 43.609 1.00 0.00 TIP3 H +ATOM 39401 H2 TIP3 5045 17.219 -18.053 43.045 1.00 0.00 TIP3 H +ATOM 39402 OH2 TIP3 5046 31.596 -3.542 45.674 1.00 0.00 TIP3 O +ATOM 39403 H1 TIP3 5046 32.273 -3.890 45.063 1.00 0.00 TIP3 H +ATOM 39404 H2 TIP3 5046 32.088 -3.081 46.371 1.00 0.00 TIP3 H +ATOM 39405 OH2 TIP3 5047 16.737 -19.756 52.090 1.00 0.00 TIP3 O +ATOM 39406 H1 TIP3 5047 16.027 -19.873 52.759 1.00 0.00 TIP3 H +ATOM 39407 H2 TIP3 5047 16.297 -19.088 51.510 1.00 0.00 TIP3 H +ATOM 39408 OH2 TIP3 5048 18.970 -6.820 56.218 1.00 0.00 TIP3 O +ATOM 39409 H1 TIP3 5048 18.149 -6.448 55.833 1.00 0.00 TIP3 H +ATOM 39410 H2 TIP3 5048 18.782 -6.692 57.158 1.00 0.00 TIP3 H +ATOM 39411 OH2 TIP3 5049 21.890 -5.649 52.585 1.00 0.00 TIP3 O +ATOM 39412 H1 TIP3 5049 21.611 -4.780 52.253 1.00 0.00 TIP3 H +ATOM 39413 H2 TIP3 5049 22.816 -5.606 52.255 1.00 0.00 TIP3 H +ATOM 39414 OH2 TIP3 5050 26.182 -4.252 55.437 1.00 0.00 TIP3 O +ATOM 39415 H1 TIP3 5050 26.298 -4.616 56.342 1.00 0.00 TIP3 H +ATOM 39416 H2 TIP3 5050 27.100 -3.975 55.211 1.00 0.00 TIP3 H +ATOM 39417 OH2 TIP3 5051 28.499 -2.997 54.740 1.00 0.00 TIP3 O +ATOM 39418 H1 TIP3 5051 29.244 -3.557 54.490 1.00 0.00 TIP3 H +ATOM 39419 H2 TIP3 5051 28.845 -2.553 55.549 1.00 0.00 TIP3 H +ATOM 39420 OH2 TIP3 5052 33.544 -20.401 53.806 1.00 0.00 TIP3 O +ATOM 39421 H1 TIP3 5052 32.706 -20.104 53.414 1.00 0.00 TIP3 H +ATOM 39422 H2 TIP3 5052 33.688 -21.253 53.337 1.00 0.00 TIP3 H +ATOM 39423 OH2 TIP3 5053 19.350 -2.406 52.524 1.00 0.00 TIP3 O +ATOM 39424 H1 TIP3 5053 18.590 -1.952 52.113 1.00 0.00 TIP3 H +ATOM 39425 H2 TIP3 5053 19.022 -2.648 53.395 1.00 0.00 TIP3 H +ATOM 39426 OH2 TIP3 5054 21.784 -2.904 51.559 1.00 0.00 TIP3 O +ATOM 39427 H1 TIP3 5054 20.890 -2.739 51.941 1.00 0.00 TIP3 H +ATOM 39428 H2 TIP3 5054 21.774 -2.261 50.830 1.00 0.00 TIP3 H +ATOM 39429 OH2 TIP3 5055 26.461 -2.979 50.767 1.00 0.00 TIP3 O +ATOM 39430 H1 TIP3 5055 26.038 -2.404 50.112 1.00 0.00 TIP3 H +ATOM 39431 H2 TIP3 5055 26.636 -2.344 51.492 1.00 0.00 TIP3 H +ATOM 39432 OH2 TIP3 5056 28.701 -4.163 51.914 1.00 0.00 TIP3 O +ATOM 39433 H1 TIP3 5056 27.947 -3.932 51.346 1.00 0.00 TIP3 H +ATOM 39434 H2 TIP3 5056 29.283 -3.417 51.708 1.00 0.00 TIP3 H +ATOM 39435 OH2 TIP3 5057 31.346 -2.624 51.986 1.00 0.00 TIP3 O +ATOM 39436 H1 TIP3 5057 31.365 -1.665 51.758 1.00 0.00 TIP3 H +ATOM 39437 H2 TIP3 5057 31.544 -3.017 51.110 1.00 0.00 TIP3 H +ATOM 39438 OH2 TIP3 5058 18.793 -3.799 49.422 1.00 0.00 TIP3 O +ATOM 39439 H1 TIP3 5058 18.671 -4.279 50.265 1.00 0.00 TIP3 H +ATOM 39440 H2 TIP3 5058 19.614 -4.216 49.080 1.00 0.00 TIP3 H +ATOM 39441 OH2 TIP3 5059 20.872 -5.105 48.098 1.00 0.00 TIP3 O +ATOM 39442 H1 TIP3 5059 20.729 -6.033 48.359 1.00 0.00 TIP3 H +ATOM 39443 H2 TIP3 5059 21.730 -4.922 48.540 1.00 0.00 TIP3 H +ATOM 39444 OH2 TIP3 5060 23.420 -4.671 49.030 1.00 0.00 TIP3 O +ATOM 39445 H1 TIP3 5060 23.651 -5.569 48.743 1.00 0.00 TIP3 H +ATOM 39446 H2 TIP3 5060 23.535 -4.708 49.985 1.00 0.00 TIP3 H +ATOM 39447 OH2 TIP3 5061 26.953 -18.948 48.153 1.00 0.00 TIP3 O +ATOM 39448 H1 TIP3 5061 26.254 -19.565 48.429 1.00 0.00 TIP3 H +ATOM 39449 H2 TIP3 5061 27.471 -19.495 47.550 1.00 0.00 TIP3 H +ATOM 39450 OH2 TIP3 5062 32.062 -20.929 48.159 1.00 0.00 TIP3 O +ATOM 39451 H1 TIP3 5062 32.662 -20.336 47.642 1.00 0.00 TIP3 H +ATOM 39452 H2 TIP3 5062 31.171 -20.587 47.927 1.00 0.00 TIP3 H +ATOM 39453 OH2 TIP3 5063 33.716 -19.633 46.420 1.00 0.00 TIP3 O +ATOM 39454 H1 TIP3 5063 34.393 -20.238 46.027 1.00 0.00 TIP3 H +ATOM 39455 H2 TIP3 5063 34.288 -18.834 46.551 1.00 0.00 TIP3 H +ATOM 39456 OH2 TIP3 5064 19.321 -20.376 45.980 1.00 0.00 TIP3 O +ATOM 39457 H1 TIP3 5064 18.512 -20.506 45.450 1.00 0.00 TIP3 H +ATOM 39458 H2 TIP3 5064 19.740 -21.257 45.890 1.00 0.00 TIP3 H +ATOM 39459 OH2 TIP3 5065 18.050 -20.595 41.655 1.00 0.00 TIP3 O +ATOM 39460 H1 TIP3 5065 18.577 -19.926 41.177 1.00 0.00 TIP3 H +ATOM 39461 H2 TIP3 5065 17.513 -20.031 42.237 1.00 0.00 TIP3 H +ATOM 39462 OH2 TIP3 5066 23.735 -20.458 45.763 1.00 0.00 TIP3 O +ATOM 39463 H1 TIP3 5066 24.632 -20.111 45.633 1.00 0.00 TIP3 H +ATOM 39464 H2 TIP3 5066 23.730 -20.633 46.702 1.00 0.00 TIP3 H +ATOM 39465 OH2 TIP3 5067 29.527 -20.437 47.333 1.00 0.00 TIP3 O +ATOM 39466 H1 TIP3 5067 29.402 -20.294 46.386 1.00 0.00 TIP3 H +ATOM 39467 H2 TIP3 5067 29.099 -21.309 47.487 1.00 0.00 TIP3 H +ATOM 39468 OH2 TIP3 5068 30.700 -20.354 43.127 1.00 0.00 TIP3 O +ATOM 39469 H1 TIP3 5068 29.949 -19.792 42.904 1.00 0.00 TIP3 H +ATOM 39470 H2 TIP3 5068 30.291 -21.220 43.355 1.00 0.00 TIP3 H +ATOM 39471 OH2 TIP3 5069 17.932 -4.642 42.790 1.00 0.00 TIP3 O +ATOM 39472 H1 TIP3 5069 17.354 -4.694 42.006 1.00 0.00 TIP3 H +ATOM 39473 H2 TIP3 5069 18.020 -3.679 42.843 1.00 0.00 TIP3 H +ATOM 39474 OH2 TIP3 5070 19.851 -18.669 40.206 1.00 0.00 TIP3 O +ATOM 39475 H1 TIP3 5070 20.395 -19.270 39.674 1.00 0.00 TIP3 H +ATOM 39476 H2 TIP3 5070 20.518 -18.320 40.826 1.00 0.00 TIP3 H +ATOM 39477 OH2 TIP3 5071 24.861 -18.430 42.606 1.00 0.00 TIP3 O +ATOM 39478 H1 TIP3 5071 25.158 -18.987 43.345 1.00 0.00 TIP3 H +ATOM 39479 H2 TIP3 5071 25.007 -17.548 43.015 1.00 0.00 TIP3 H +ATOM 39480 OH2 TIP3 5072 27.002 -3.046 40.847 1.00 0.00 TIP3 O +ATOM 39481 H1 TIP3 5072 27.986 -3.034 40.800 1.00 0.00 TIP3 H +ATOM 39482 H2 TIP3 5072 26.922 -3.708 40.137 1.00 0.00 TIP3 H +ATOM 39483 OH2 TIP3 5073 33.559 -3.885 43.798 1.00 0.00 TIP3 O +ATOM 39484 H1 TIP3 5073 33.336 -4.651 43.214 1.00 0.00 TIP3 H +ATOM 39485 H2 TIP3 5073 33.430 -3.151 43.160 1.00 0.00 TIP3 H +ATOM 39486 OH2 TIP3 5074 19.189 -19.869 55.320 1.00 0.00 TIP3 O +ATOM 39487 H1 TIP3 5074 18.739 -20.580 55.822 1.00 0.00 TIP3 H +ATOM 39488 H2 TIP3 5074 20.040 -19.808 55.826 1.00 0.00 TIP3 H +ATOM 39489 OH2 TIP3 5075 21.189 -20.433 57.057 1.00 0.00 TIP3 O +ATOM 39490 H1 TIP3 5075 22.089 -20.756 56.898 1.00 0.00 TIP3 H +ATOM 39491 H2 TIP3 5075 20.789 -21.205 57.504 1.00 0.00 TIP3 H +ATOM 39492 OH2 TIP3 5076 19.764 -3.629 39.675 1.00 0.00 TIP3 O +ATOM 39493 H1 TIP3 5076 19.446 -3.401 40.559 1.00 0.00 TIP3 H +ATOM 39494 H2 TIP3 5076 20.500 -4.239 39.841 1.00 0.00 TIP3 H +ATOM 39495 OH2 TIP3 5077 29.599 -21.124 57.231 1.00 0.00 TIP3 O +ATOM 39496 H1 TIP3 5077 29.659 -21.586 58.088 1.00 0.00 TIP3 H +ATOM 39497 H2 TIP3 5077 30.508 -21.220 56.900 1.00 0.00 TIP3 H +ATOM 39498 OH2 TIP3 5078 32.764 -5.073 55.837 1.00 0.00 TIP3 O +ATOM 39499 H1 TIP3 5078 31.984 -5.198 55.255 1.00 0.00 TIP3 H +ATOM 39500 H2 TIP3 5078 32.656 -4.125 56.047 1.00 0.00 TIP3 H +ATOM 39501 OH2 TIP3 5079 38.171 -12.329 50.795 1.00 0.00 TIP3 O +ATOM 39502 H1 TIP3 5079 38.333 -13.028 51.462 1.00 0.00 TIP3 H +ATOM 39503 H2 TIP3 5079 38.881 -11.686 50.824 1.00 0.00 TIP3 H +ATOM 39504 OH2 TIP3 5080 39.056 -8.256 49.656 1.00 0.00 TIP3 O +ATOM 39505 H1 TIP3 5080 38.978 -8.956 48.976 1.00 0.00 TIP3 H +ATOM 39506 H2 TIP3 5080 39.926 -7.862 49.438 1.00 0.00 TIP3 H +ATOM 39507 OH2 TIP3 5081 36.012 -14.338 44.826 1.00 0.00 TIP3 O +ATOM 39508 H1 TIP3 5081 35.564 -13.459 44.807 1.00 0.00 TIP3 H +ATOM 39509 H2 TIP3 5081 35.421 -14.853 44.261 1.00 0.00 TIP3 H +ATOM 39510 OH2 TIP3 5082 36.765 -12.031 47.073 1.00 0.00 TIP3 O +ATOM 39511 H1 TIP3 5082 36.998 -12.903 47.454 1.00 0.00 TIP3 H +ATOM 39512 H2 TIP3 5082 37.385 -11.971 46.331 1.00 0.00 TIP3 H +ATOM 39513 OH2 TIP3 5083 37.354 -14.526 48.063 1.00 0.00 TIP3 O +ATOM 39514 H1 TIP3 5083 38.048 -15.061 48.498 1.00 0.00 TIP3 H +ATOM 39515 H2 TIP3 5083 37.481 -14.857 47.157 1.00 0.00 TIP3 H +ATOM 39516 OH2 TIP3 5084 39.541 -17.498 51.389 1.00 0.00 TIP3 O +ATOM 39517 H1 TIP3 5084 39.136 -17.470 50.512 1.00 0.00 TIP3 H +ATOM 39518 H2 TIP3 5084 38.805 -17.684 52.009 1.00 0.00 TIP3 H +ATOM 39519 OH2 TIP3 5085 39.053 -16.504 49.105 1.00 0.00 TIP3 O +ATOM 39520 H1 TIP3 5085 39.516 -15.876 49.710 1.00 0.00 TIP3 H +ATOM 39521 H2 TIP3 5085 39.745 -16.769 48.477 1.00 0.00 TIP3 H +ATOM 39522 OH2 TIP3 5086 37.071 -8.661 43.137 1.00 0.00 TIP3 O +ATOM 39523 H1 TIP3 5086 36.431 -8.516 42.421 1.00 0.00 TIP3 H +ATOM 39524 H2 TIP3 5086 36.847 -7.936 43.748 1.00 0.00 TIP3 H +ATOM 39525 OH2 TIP3 5087 38.850 -11.800 53.803 1.00 0.00 TIP3 O +ATOM 39526 H1 TIP3 5087 39.041 -11.114 54.483 1.00 0.00 TIP3 H +ATOM 39527 H2 TIP3 5087 37.943 -11.578 53.559 1.00 0.00 TIP3 H +ATOM 39528 OH2 TIP3 5088 39.915 -11.977 43.743 1.00 0.00 TIP3 O +ATOM 39529 H1 TIP3 5088 39.611 -11.191 43.241 1.00 0.00 TIP3 H +ATOM 39530 H2 TIP3 5088 39.223 -12.616 43.568 1.00 0.00 TIP3 H +ATOM 39531 OH2 TIP3 5089 35.986 -9.648 52.707 1.00 0.00 TIP3 O +ATOM 39532 H1 TIP3 5089 35.538 -9.701 51.845 1.00 0.00 TIP3 H +ATOM 39533 H2 TIP3 5089 36.059 -10.591 52.932 1.00 0.00 TIP3 H +ATOM 39534 OH2 TIP3 5090 35.832 -6.899 49.426 1.00 0.00 TIP3 O +ATOM 39535 H1 TIP3 5090 36.790 -7.032 49.480 1.00 0.00 TIP3 H +ATOM 39536 H2 TIP3 5090 35.733 -6.088 49.947 1.00 0.00 TIP3 H +ATOM 39537 OH2 TIP3 5091 38.858 -4.279 45.723 1.00 0.00 TIP3 O +ATOM 39538 H1 TIP3 5091 39.021 -4.625 46.628 1.00 0.00 TIP3 H +ATOM 39539 H2 TIP3 5091 37.971 -4.623 45.540 1.00 0.00 TIP3 H +ATOM 39540 OH2 TIP3 5092 38.323 -8.367 53.632 1.00 0.00 TIP3 O +ATOM 39541 H1 TIP3 5092 38.554 -8.633 54.548 1.00 0.00 TIP3 H +ATOM 39542 H2 TIP3 5092 37.454 -8.752 53.431 1.00 0.00 TIP3 H +ATOM 39543 OH2 TIP3 5093 37.906 -14.480 52.760 1.00 0.00 TIP3 O +ATOM 39544 H1 TIP3 5093 38.726 -14.244 53.250 1.00 0.00 TIP3 H +ATOM 39545 H2 TIP3 5093 38.263 -15.375 52.551 1.00 0.00 TIP3 H +ATOM 39546 OH2 TIP3 5094 35.345 -17.535 46.519 1.00 0.00 TIP3 O +ATOM 39547 H1 TIP3 5094 36.035 -17.579 47.212 1.00 0.00 TIP3 H +ATOM 39548 H2 TIP3 5094 35.801 -17.846 45.704 1.00 0.00 TIP3 H +ATOM 39549 OH2 TIP3 5095 36.531 -16.752 41.794 1.00 0.00 TIP3 O +ATOM 39550 H1 TIP3 5095 37.136 -16.197 41.275 1.00 0.00 TIP3 H +ATOM 39551 H2 TIP3 5095 35.918 -16.094 42.166 1.00 0.00 TIP3 H +ATOM 39552 OH2 TIP3 5096 38.346 -15.554 45.548 1.00 0.00 TIP3 O +ATOM 39553 H1 TIP3 5096 37.463 -15.491 45.147 1.00 0.00 TIP3 H +ATOM 39554 H2 TIP3 5096 38.651 -16.442 45.304 1.00 0.00 TIP3 H +ATOM 39555 OH2 TIP3 5097 38.877 -9.762 55.849 1.00 0.00 TIP3 O +ATOM 39556 H1 TIP3 5097 39.502 -9.533 56.539 1.00 0.00 TIP3 H +ATOM 39557 H2 TIP3 5097 38.057 -9.779 56.396 1.00 0.00 TIP3 H +ATOM 39558 OH2 TIP3 5098 -40.718 -18.557 45.314 1.00 0.00 TIP3 O +ATOM 39559 H1 TIP3 5098 -40.867 -19.475 45.047 1.00 0.00 TIP3 H +ATOM 39560 H2 TIP3 5098 -39.929 -18.413 44.745 1.00 0.00 TIP3 H +ATOM 39561 OH2 TIP3 5099 39.066 -10.548 48.337 1.00 0.00 TIP3 O +ATOM 39562 H1 TIP3 5099 39.821 -10.531 47.728 1.00 0.00 TIP3 H +ATOM 39563 H2 TIP3 5099 39.176 -11.375 48.840 1.00 0.00 TIP3 H +ATOM 39564 OH2 TIP3 5100 36.197 -12.019 53.821 1.00 0.00 TIP3 O +ATOM 39565 H1 TIP3 5100 36.369 -12.508 54.656 1.00 0.00 TIP3 H +ATOM 39566 H2 TIP3 5100 35.539 -12.530 53.328 1.00 0.00 TIP3 H +ATOM 39567 OH2 TIP3 5101 37.434 -12.250 40.495 1.00 0.00 TIP3 O +ATOM 39568 H1 TIP3 5101 37.932 -11.525 40.912 1.00 0.00 TIP3 H +ATOM 39569 H2 TIP3 5101 36.494 -11.984 40.696 1.00 0.00 TIP3 H +ATOM 39570 OH2 TIP3 5102 37.765 -17.441 53.289 1.00 0.00 TIP3 O +ATOM 39571 H1 TIP3 5102 36.900 -17.025 53.360 1.00 0.00 TIP3 H +ATOM 39572 H2 TIP3 5102 37.694 -18.205 53.878 1.00 0.00 TIP3 H +ATOM 39573 OH2 TIP3 5103 37.394 -5.624 51.764 1.00 0.00 TIP3 O +ATOM 39574 H1 TIP3 5103 37.726 -6.534 51.782 1.00 0.00 TIP3 H +ATOM 39575 H2 TIP3 5103 37.871 -5.237 52.515 1.00 0.00 TIP3 H +ATOM 39576 OH2 TIP3 5104 38.795 -10.283 41.973 1.00 0.00 TIP3 O +ATOM 39577 H1 TIP3 5104 38.032 -9.905 42.469 1.00 0.00 TIP3 H +ATOM 39578 H2 TIP3 5104 39.193 -9.443 41.706 1.00 0.00 TIP3 H +ATOM 39579 OH2 TIP3 5105 39.109 -7.677 40.799 1.00 0.00 TIP3 O +ATOM 39580 H1 TIP3 5105 39.743 -7.051 41.185 1.00 0.00 TIP3 H +ATOM 39581 H2 TIP3 5105 39.744 -8.124 40.219 1.00 0.00 TIP3 H +ATOM 39582 OH2 TIP3 5106 37.630 -15.031 39.970 1.00 0.00 TIP3 O +ATOM 39583 H1 TIP3 5106 37.616 -14.069 40.169 1.00 0.00 TIP3 H +ATOM 39584 H2 TIP3 5106 36.744 -15.214 39.641 1.00 0.00 TIP3 H +ATOM 39585 OH2 TIP3 5107 38.429 -20.133 48.726 1.00 0.00 TIP3 O +ATOM 39586 H1 TIP3 5107 38.259 -20.156 47.752 1.00 0.00 TIP3 H +ATOM 39587 H2 TIP3 5107 38.089 -21.007 49.007 1.00 0.00 TIP3 H +ATOM 39588 OH2 TIP3 5108 37.283 -6.343 44.813 1.00 0.00 TIP3 O +ATOM 39589 H1 TIP3 5108 36.478 -5.815 44.761 1.00 0.00 TIP3 H +ATOM 39590 H2 TIP3 5108 37.834 -5.905 44.138 1.00 0.00 TIP3 H +ATOM 39591 OH2 TIP3 5109 36.544 -3.667 56.080 1.00 0.00 TIP3 O +ATOM 39592 H1 TIP3 5109 37.181 -3.800 56.810 1.00 0.00 TIP3 H +ATOM 39593 H2 TIP3 5109 36.194 -4.563 55.954 1.00 0.00 TIP3 H +ATOM 39594 OH2 TIP3 5110 36.529 -9.915 57.123 1.00 0.00 TIP3 O +ATOM 39595 H1 TIP3 5110 36.679 -10.827 56.813 1.00 0.00 TIP3 H +ATOM 39596 H2 TIP3 5110 35.811 -9.596 56.549 1.00 0.00 TIP3 H +ATOM 39597 OH2 TIP3 5111 37.389 -12.663 56.501 1.00 0.00 TIP3 O +ATOM 39598 H1 TIP3 5111 37.848 -13.513 56.421 1.00 0.00 TIP3 H +ATOM 39599 H2 TIP3 5111 37.242 -12.639 57.465 1.00 0.00 TIP3 H +ATOM 39600 OH2 TIP3 5112 38.283 -17.195 56.673 1.00 0.00 TIP3 O +ATOM 39601 H1 TIP3 5112 38.455 -17.920 56.049 1.00 0.00 TIP3 H +ATOM 39602 H2 TIP3 5112 38.267 -17.615 57.559 1.00 0.00 TIP3 H +ATOM 39603 OH2 TIP3 5113 36.493 -7.927 40.266 1.00 0.00 TIP3 O +ATOM 39604 H1 TIP3 5113 37.438 -7.895 40.534 1.00 0.00 TIP3 H +ATOM 39605 H2 TIP3 5113 36.522 -8.637 39.588 1.00 0.00 TIP3 H +ATOM 39606 OH2 TIP3 5114 35.379 -2.612 45.253 1.00 0.00 TIP3 O +ATOM 39607 H1 TIP3 5114 34.626 -3.095 44.842 1.00 0.00 TIP3 H +ATOM 39608 H2 TIP3 5114 35.617 -3.236 45.966 1.00 0.00 TIP3 H +ATOM 39609 OH2 TIP3 5115 36.136 -4.456 47.173 1.00 0.00 TIP3 O +ATOM 39610 H1 TIP3 5115 35.835 -5.359 47.365 1.00 0.00 TIP3 H +ATOM 39611 H2 TIP3 5115 36.442 -4.173 48.060 1.00 0.00 TIP3 H +ATOM 39612 OH2 TIP3 5116 36.153 -11.339 49.638 1.00 0.00 TIP3 O +ATOM 39613 H1 TIP3 5116 36.328 -11.482 48.679 1.00 0.00 TIP3 H +ATOM 39614 H2 TIP3 5116 37.028 -11.619 49.980 1.00 0.00 TIP3 H +ATOM 39615 OH2 TIP3 5117 36.053 -16.423 55.255 1.00 0.00 TIP3 O +ATOM 39616 H1 TIP3 5117 36.815 -16.364 55.890 1.00 0.00 TIP3 H +ATOM 39617 H2 TIP3 5117 35.442 -16.738 55.965 1.00 0.00 TIP3 H +ATOM 39618 OH2 TIP3 5118 36.887 -17.821 48.752 1.00 0.00 TIP3 O +ATOM 39619 H1 TIP3 5118 37.394 -18.651 48.867 1.00 0.00 TIP3 H +ATOM 39620 H2 TIP3 5118 37.607 -17.193 48.957 1.00 0.00 TIP3 H +ATOM 39621 OH2 TIP3 5119 35.320 -14.808 49.714 1.00 0.00 TIP3 O +ATOM 39622 H1 TIP3 5119 35.881 -15.073 48.947 1.00 0.00 TIP3 H +ATOM 39623 H2 TIP3 5119 35.821 -14.025 49.990 1.00 0.00 TIP3 H +ATOM 39624 OH2 TIP3 5120 35.582 -18.456 43.868 1.00 0.00 TIP3 O +ATOM 39625 H1 TIP3 5120 34.679 -18.344 43.546 1.00 0.00 TIP3 H +ATOM 39626 H2 TIP3 5120 36.138 -18.173 43.105 1.00 0.00 TIP3 H +ATOM 39627 OH2 TIP3 5121 35.581 -19.910 52.055 1.00 0.00 TIP3 O +ATOM 39628 H1 TIP3 5121 34.936 -20.153 52.742 1.00 0.00 TIP3 H +ATOM 39629 H2 TIP3 5121 35.115 -19.270 51.491 1.00 0.00 TIP3 H +ATOM 39630 OH2 TIP3 5122 37.890 -6.844 56.315 1.00 0.00 TIP3 O +ATOM 39631 H1 TIP3 5122 37.158 -6.560 55.736 1.00 0.00 TIP3 H +ATOM 39632 H2 TIP3 5122 37.488 -6.795 57.180 1.00 0.00 TIP3 H +ATOM 39633 OH2 TIP3 5123 38.138 -2.476 52.501 1.00 0.00 TIP3 O +ATOM 39634 H1 TIP3 5123 37.376 -2.027 52.111 1.00 0.00 TIP3 H +ATOM 39635 H2 TIP3 5123 37.857 -2.722 53.387 1.00 0.00 TIP3 H +ATOM 39636 OH2 TIP3 5124 37.484 -3.754 49.530 1.00 0.00 TIP3 O +ATOM 39637 H1 TIP3 5124 37.488 -4.218 50.394 1.00 0.00 TIP3 H +ATOM 39638 H2 TIP3 5124 38.297 -4.149 49.148 1.00 0.00 TIP3 H +ATOM 39639 OH2 TIP3 5125 39.277 -5.204 48.282 1.00 0.00 TIP3 O +ATOM 39640 H1 TIP3 5125 39.383 -6.146 48.481 1.00 0.00 TIP3 H +ATOM 39641 H2 TIP3 5125 40.112 -4.943 48.726 1.00 0.00 TIP3 H +ATOM 39642 OH2 TIP3 5126 37.853 -20.540 46.229 1.00 0.00 TIP3 O +ATOM 39643 H1 TIP3 5126 37.294 -20.503 45.431 1.00 0.00 TIP3 H +ATOM 39644 H2 TIP3 5126 38.608 -21.063 45.935 1.00 0.00 TIP3 H +ATOM 39645 OH2 TIP3 5127 36.396 -20.708 41.592 1.00 0.00 TIP3 O +ATOM 39646 H1 TIP3 5127 37.223 -20.285 41.257 1.00 0.00 TIP3 H +ATOM 39647 H2 TIP3 5127 36.277 -20.072 42.313 1.00 0.00 TIP3 H +ATOM 39648 OH2 TIP3 5128 36.867 -4.607 42.742 1.00 0.00 TIP3 O +ATOM 39649 H1 TIP3 5128 36.143 -4.641 42.087 1.00 0.00 TIP3 H +ATOM 39650 H2 TIP3 5128 36.883 -3.642 42.846 1.00 0.00 TIP3 H +ATOM 39651 OH2 TIP3 5129 39.291 -18.470 39.716 1.00 0.00 TIP3 O +ATOM 39652 H1 TIP3 5129 39.253 -19.434 39.721 1.00 0.00 TIP3 H +ATOM 39653 H2 TIP3 5129 39.131 -18.307 40.674 1.00 0.00 TIP3 H +ATOM 39654 OH2 TIP3 5130 38.146 -19.742 55.531 1.00 0.00 TIP3 O +ATOM 39655 H1 TIP3 5130 37.677 -20.556 55.772 1.00 0.00 TIP3 H +ATOM 39656 H2 TIP3 5130 39.073 -19.987 55.650 1.00 0.00 TIP3 H +ATOM 39657 OH2 TIP3 5131 38.500 -3.719 39.672 1.00 0.00 TIP3 O +ATOM 39658 H1 TIP3 5131 38.301 -3.357 40.553 1.00 0.00 TIP3 H +ATOM 39659 H2 TIP3 5131 39.368 -4.116 39.795 1.00 0.00 TIP3 H +ATOM 39660 OH2 TIP3 5132 -28.139 7.678 45.804 1.00 0.00 TIP3 O +ATOM 39661 H1 TIP3 5132 -28.163 8.655 45.891 1.00 0.00 TIP3 H +ATOM 39662 H2 TIP3 5132 -28.868 7.364 45.257 1.00 0.00 TIP3 H +ATOM 39663 OH2 TIP3 5133 -29.396 6.882 49.282 1.00 0.00 TIP3 O +ATOM 39664 H1 TIP3 5133 -29.291 6.251 50.017 1.00 0.00 TIP3 H +ATOM 39665 H2 TIP3 5133 -29.742 6.327 48.575 1.00 0.00 TIP3 H +ATOM 39666 OH2 TIP3 5134 -36.811 6.439 50.709 1.00 0.00 TIP3 O +ATOM 39667 H1 TIP3 5134 -36.976 5.930 51.531 1.00 0.00 TIP3 H +ATOM 39668 H2 TIP3 5134 -36.283 7.145 51.120 1.00 0.00 TIP3 H +ATOM 39669 OH2 TIP3 5135 -25.763 9.860 47.612 1.00 0.00 TIP3 O +ATOM 39670 H1 TIP3 5135 -26.021 9.110 48.161 1.00 0.00 TIP3 H +ATOM 39671 H2 TIP3 5135 -25.648 10.551 48.295 1.00 0.00 TIP3 H +ATOM 39672 OH2 TIP3 5136 -36.023 11.077 49.392 1.00 0.00 TIP3 O +ATOM 39673 H1 TIP3 5136 -36.454 10.265 49.077 1.00 0.00 TIP3 H +ATOM 39674 H2 TIP3 5136 -35.109 10.785 49.279 1.00 0.00 TIP3 H +ATOM 39675 OH2 TIP3 5137 -39.424 4.561 44.901 1.00 0.00 TIP3 O +ATOM 39676 H1 TIP3 5137 -39.674 5.473 44.681 1.00 0.00 TIP3 H +ATOM 39677 H2 TIP3 5137 -39.959 4.013 44.333 1.00 0.00 TIP3 H +ATOM 39678 OH2 TIP3 5138 -38.616 6.630 47.316 1.00 0.00 TIP3 O +ATOM 39679 H1 TIP3 5138 -38.510 5.718 47.693 1.00 0.00 TIP3 H +ATOM 39680 H2 TIP3 5138 -37.763 6.677 46.898 1.00 0.00 TIP3 H +ATOM 39681 OH2 TIP3 5139 -28.533 15.036 47.850 1.00 0.00 TIP3 O +ATOM 39682 H1 TIP3 5139 -27.881 14.359 47.541 1.00 0.00 TIP3 H +ATOM 39683 H2 TIP3 5139 -28.737 14.645 48.708 1.00 0.00 TIP3 H +ATOM 39684 OH2 TIP3 5140 -30.988 9.323 49.832 1.00 0.00 TIP3 O +ATOM 39685 H1 TIP3 5140 -30.632 8.684 49.199 1.00 0.00 TIP3 H +ATOM 39686 H2 TIP3 5140 -30.170 9.457 50.358 1.00 0.00 TIP3 H +ATOM 39687 OH2 TIP3 5141 -22.317 1.572 49.865 1.00 0.00 TIP3 O +ATOM 39688 H1 TIP3 5141 -22.291 1.456 50.853 1.00 0.00 TIP3 H +ATOM 39689 H2 TIP3 5141 -21.391 1.474 49.649 1.00 0.00 TIP3 H +ATOM 39690 OH2 TIP3 5142 -27.773 3.792 50.150 1.00 0.00 TIP3 O +ATOM 39691 H1 TIP3 5142 -27.635 2.819 50.165 1.00 0.00 TIP3 H +ATOM 39692 H2 TIP3 5142 -27.918 3.881 49.190 1.00 0.00 TIP3 H +ATOM 39693 OH2 TIP3 5143 -34.808 1.929 47.284 1.00 0.00 TIP3 O +ATOM 39694 H1 TIP3 5143 -34.575 2.648 46.659 1.00 0.00 TIP3 H +ATOM 39695 H2 TIP3 5143 -35.091 1.267 46.594 1.00 0.00 TIP3 H +ATOM 39696 OH2 TIP3 5144 -26.884 1.879 45.638 1.00 0.00 TIP3 O +ATOM 39697 H1 TIP3 5144 -26.322 1.667 46.412 1.00 0.00 TIP3 H +ATOM 39698 H2 TIP3 5144 -26.356 2.561 45.194 1.00 0.00 TIP3 H +ATOM 39699 OH2 TIP3 5145 -37.769 4.290 47.983 1.00 0.00 TIP3 O +ATOM 39700 H1 TIP3 5145 -37.486 3.555 48.543 1.00 0.00 TIP3 H +ATOM 39701 H2 TIP3 5145 -37.888 3.821 47.133 1.00 0.00 TIP3 H +ATOM 39702 OH2 TIP3 5146 -32.648 5.794 47.123 1.00 0.00 TIP3 O +ATOM 39703 H1 TIP3 5146 -32.007 5.223 47.607 1.00 0.00 TIP3 H +ATOM 39704 H2 TIP3 5146 -33.109 5.152 46.545 1.00 0.00 TIP3 H +ATOM 39705 OH2 TIP3 5147 -21.690 2.637 52.877 1.00 0.00 TIP3 O +ATOM 39706 H1 TIP3 5147 -22.527 3.071 52.596 1.00 0.00 TIP3 H +ATOM 39707 H2 TIP3 5147 -21.962 2.268 53.718 1.00 0.00 TIP3 H +ATOM 39708 OH2 TIP3 5148 -35.732 0.830 51.329 1.00 0.00 TIP3 O +ATOM 39709 H1 TIP3 5148 -36.194 1.318 50.620 1.00 0.00 TIP3 H +ATOM 39710 H2 TIP3 5148 -36.404 0.923 52.059 1.00 0.00 TIP3 H +ATOM 39711 OH2 TIP3 5149 -28.392 10.376 44.962 1.00 0.00 TIP3 O +ATOM 39712 H1 TIP3 5149 -28.335 10.247 44.004 1.00 0.00 TIP3 H +ATOM 39713 H2 TIP3 5149 -28.675 11.320 45.021 1.00 0.00 TIP3 H +ATOM 39714 OH2 TIP3 5150 -33.200 8.483 51.654 1.00 0.00 TIP3 O +ATOM 39715 H1 TIP3 5150 -33.925 9.077 51.919 1.00 0.00 TIP3 H +ATOM 39716 H2 TIP3 5150 -32.469 9.073 51.410 1.00 0.00 TIP3 H +ATOM 39717 OH2 TIP3 5151 -25.115 1.215 47.687 1.00 0.00 TIP3 O +ATOM 39718 H1 TIP3 5151 -25.423 0.652 48.411 1.00 0.00 TIP3 H +ATOM 39719 H2 TIP3 5151 -24.453 1.751 48.182 1.00 0.00 TIP3 H +ATOM 39720 OH2 TIP3 5152 -36.206 2.585 49.430 1.00 0.00 TIP3 O +ATOM 39721 H1 TIP3 5152 -35.693 3.333 49.802 1.00 0.00 TIP3 H +ATOM 39722 H2 TIP3 5152 -35.778 2.260 48.592 1.00 0.00 TIP3 H +ATOM 39723 OH2 TIP3 5153 -34.796 10.490 52.379 1.00 0.00 TIP3 O +ATOM 39724 H1 TIP3 5153 -35.019 11.413 52.236 1.00 0.00 TIP3 H +ATOM 39725 H2 TIP3 5153 -35.616 10.239 52.876 1.00 0.00 TIP3 H +ATOM 39726 OH2 TIP3 5154 -38.656 10.027 43.184 1.00 0.00 TIP3 O +ATOM 39727 H1 TIP3 5154 -39.124 10.377 42.397 1.00 0.00 TIP3 H +ATOM 39728 H2 TIP3 5154 -38.659 10.845 43.715 1.00 0.00 TIP3 H +ATOM 39729 OH2 TIP3 5155 -25.148 11.693 49.956 1.00 0.00 TIP3 O +ATOM 39730 H1 TIP3 5155 -26.109 11.824 50.102 1.00 0.00 TIP3 H +ATOM 39731 H2 TIP3 5155 -24.873 12.606 49.743 1.00 0.00 TIP3 H +ATOM 39732 OH2 TIP3 5156 -25.414 -0.026 50.933 1.00 0.00 TIP3 O +ATOM 39733 H1 TIP3 5156 -25.755 0.829 51.219 1.00 0.00 TIP3 H +ATOM 39734 H2 TIP3 5156 -24.443 0.156 50.992 1.00 0.00 TIP3 H +ATOM 39735 OH2 TIP3 5157 -31.892 -1.927 48.856 1.00 0.00 TIP3 O +ATOM 39736 H1 TIP3 5157 -32.048 -2.873 48.715 1.00 0.00 TIP3 H +ATOM 39737 H2 TIP3 5157 -32.770 -1.612 49.134 1.00 0.00 TIP3 H +ATOM 39738 OH2 TIP3 5158 -26.847 13.489 46.570 1.00 0.00 TIP3 O +ATOM 39739 H1 TIP3 5158 -26.433 12.767 46.056 1.00 0.00 TIP3 H +ATOM 39740 H2 TIP3 5158 -26.374 14.261 46.187 1.00 0.00 TIP3 H +ATOM 39741 OH2 TIP3 5159 -25.654 11.422 45.063 1.00 0.00 TIP3 O +ATOM 39742 H1 TIP3 5159 -25.880 10.706 44.454 1.00 0.00 TIP3 H +ATOM 39743 H2 TIP3 5159 -25.595 10.932 45.904 1.00 0.00 TIP3 H +ATOM 39744 OH2 TIP3 5160 -23.942 10.040 53.581 1.00 0.00 TIP3 O +ATOM 39745 H1 TIP3 5160 -23.916 9.345 52.886 1.00 0.00 TIP3 H +ATOM 39746 H2 TIP3 5160 -23.833 10.856 53.060 1.00 0.00 TIP3 H +ATOM 39747 OH2 TIP3 5161 -29.566 6.831 43.283 1.00 0.00 TIP3 O +ATOM 39748 H1 TIP3 5161 -30.263 7.146 42.691 1.00 0.00 TIP3 H +ATOM 39749 H2 TIP3 5161 -28.783 6.819 42.682 1.00 0.00 TIP3 H +ATOM 39750 OH2 TIP3 5162 -29.448 5.470 40.380 1.00 0.00 TIP3 O +ATOM 39751 H1 TIP3 5162 -28.685 5.491 40.976 1.00 0.00 TIP3 H +ATOM 39752 H2 TIP3 5162 -29.175 4.733 39.818 1.00 0.00 TIP3 H +ATOM 39753 OH2 TIP3 5163 -22.140 6.333 51.611 1.00 0.00 TIP3 O +ATOM 39754 H1 TIP3 5163 -22.829 7.030 51.620 1.00 0.00 TIP3 H +ATOM 39755 H2 TIP3 5163 -21.657 6.588 50.809 1.00 0.00 TIP3 H +ATOM 39756 OH2 TIP3 5164 -26.087 7.045 44.255 1.00 0.00 TIP3 O +ATOM 39757 H1 TIP3 5164 -26.786 7.312 44.887 1.00 0.00 TIP3 H +ATOM 39758 H2 TIP3 5164 -25.550 6.429 44.791 1.00 0.00 TIP3 H +ATOM 39759 OH2 TIP3 5165 -26.150 5.263 53.378 1.00 0.00 TIP3 O +ATOM 39760 H1 TIP3 5165 -26.139 6.093 53.885 1.00 0.00 TIP3 H +ATOM 39761 H2 TIP3 5165 -26.779 5.563 52.693 1.00 0.00 TIP3 H +ATOM 39762 OH2 TIP3 5166 -34.488 7.716 46.198 1.00 0.00 TIP3 O +ATOM 39763 H1 TIP3 5166 -34.821 7.383 45.323 1.00 0.00 TIP3 H +ATOM 39764 H2 TIP3 5166 -33.757 7.094 46.412 1.00 0.00 TIP3 H +ATOM 39765 OH2 TIP3 5167 -33.088 11.054 48.729 1.00 0.00 TIP3 O +ATOM 39766 H1 TIP3 5167 -33.101 10.584 47.889 1.00 0.00 TIP3 H +ATOM 39767 H2 TIP3 5167 -32.302 10.666 49.174 1.00 0.00 TIP3 H +ATOM 39768 OH2 TIP3 5168 -34.104 6.691 50.007 1.00 0.00 TIP3 O +ATOM 39769 H1 TIP3 5168 -33.524 6.953 49.282 1.00 0.00 TIP3 H +ATOM 39770 H2 TIP3 5168 -33.738 7.312 50.692 1.00 0.00 TIP3 H +ATOM 39771 OH2 TIP3 5169 -27.733 12.113 50.582 1.00 0.00 TIP3 O +ATOM 39772 H1 TIP3 5169 -27.958 12.726 51.297 1.00 0.00 TIP3 H +ATOM 39773 H2 TIP3 5169 -27.978 11.244 50.979 1.00 0.00 TIP3 H +ATOM 39774 OH2 TIP3 5170 -33.177 10.967 54.528 1.00 0.00 TIP3 O +ATOM 39775 H1 TIP3 5170 -33.625 11.634 55.081 1.00 0.00 TIP3 H +ATOM 39776 H2 TIP3 5170 -33.863 10.708 53.885 1.00 0.00 TIP3 H +ATOM 39777 OH2 TIP3 5171 -27.223 6.440 41.929 1.00 0.00 TIP3 O +ATOM 39778 H1 TIP3 5171 -26.619 6.499 42.710 1.00 0.00 TIP3 H +ATOM 39779 H2 TIP3 5171 -26.688 6.810 41.180 1.00 0.00 TIP3 H +ATOM 39780 OH2 TIP3 5172 -36.226 7.139 53.572 1.00 0.00 TIP3 O +ATOM 39781 H1 TIP3 5172 -36.148 7.753 54.327 1.00 0.00 TIP3 H +ATOM 39782 H2 TIP3 5172 -37.202 7.082 53.522 1.00 0.00 TIP3 H +ATOM 39783 OH2 TIP3 5173 -29.504 13.002 45.380 1.00 0.00 TIP3 O +ATOM 39784 H1 TIP3 5173 -29.081 13.314 46.194 1.00 0.00 TIP3 H +ATOM 39785 H2 TIP3 5173 -30.029 13.778 45.137 1.00 0.00 TIP3 H +ATOM 39786 OH2 TIP3 5174 -34.957 12.921 55.337 1.00 0.00 TIP3 O +ATOM 39787 H1 TIP3 5174 -35.024 12.888 54.361 1.00 0.00 TIP3 H +ATOM 39788 H2 TIP3 5174 -35.893 12.831 55.602 1.00 0.00 TIP3 H +ATOM 39789 OH2 TIP3 5175 -24.331 -1.623 40.906 1.00 0.00 TIP3 O +ATOM 39790 H1 TIP3 5175 -24.568 -1.921 41.799 1.00 0.00 TIP3 H +ATOM 39791 H2 TIP3 5175 -23.439 -1.284 41.157 1.00 0.00 TIP3 H +ATOM 39792 OH2 TIP3 5176 -35.601 6.829 43.902 1.00 0.00 TIP3 O +ATOM 39793 H1 TIP3 5176 -35.772 7.532 43.221 1.00 0.00 TIP3 H +ATOM 39794 H2 TIP3 5176 -36.020 6.069 43.474 1.00 0.00 TIP3 H +ATOM 39795 OH2 TIP3 5177 -22.373 12.401 40.138 1.00 0.00 TIP3 O +ATOM 39796 H1 TIP3 5177 -22.179 13.330 40.377 1.00 0.00 TIP3 H +ATOM 39797 H2 TIP3 5177 -21.463 12.048 40.238 1.00 0.00 TIP3 H +ATOM 39798 OH2 TIP3 5178 -39.279 9.268 52.684 1.00 0.00 TIP3 O +ATOM 39799 H1 TIP3 5178 -39.805 9.280 51.875 1.00 0.00 TIP3 H +ATOM 39800 H2 TIP3 5178 -39.306 8.321 52.889 1.00 0.00 TIP3 H +ATOM 39801 OH2 TIP3 5179 -39.005 12.251 49.305 1.00 0.00 TIP3 O +ATOM 39802 H1 TIP3 5179 -38.312 11.715 49.704 1.00 0.00 TIP3 H +ATOM 39803 H2 TIP3 5179 -39.472 12.603 50.086 1.00 0.00 TIP3 H +ATOM 39804 OH2 TIP3 5180 -21.420 12.635 55.169 1.00 0.00 TIP3 O +ATOM 39805 H1 TIP3 5180 -21.546 11.679 55.137 1.00 0.00 TIP3 H +ATOM 39806 H2 TIP3 5180 -22.291 12.894 55.545 1.00 0.00 TIP3 H +ATOM 39807 OH2 TIP3 5181 -30.572 12.305 53.880 1.00 0.00 TIP3 O +ATOM 39808 H1 TIP3 5181 -30.377 13.000 54.550 1.00 0.00 TIP3 H +ATOM 39809 H2 TIP3 5181 -31.244 11.756 54.320 1.00 0.00 TIP3 H +ATOM 39810 OH2 TIP3 5182 -29.982 15.916 43.787 1.00 0.00 TIP3 O +ATOM 39811 H1 TIP3 5182 -30.115 15.867 42.821 1.00 0.00 TIP3 H +ATOM 39812 H2 TIP3 5182 -29.979 16.878 43.969 1.00 0.00 TIP3 H +ATOM 39813 OH2 TIP3 5183 -36.416 14.841 45.613 1.00 0.00 TIP3 O +ATOM 39814 H1 TIP3 5183 -36.260 14.401 46.471 1.00 0.00 TIP3 H +ATOM 39815 H2 TIP3 5183 -37.237 14.392 45.361 1.00 0.00 TIP3 H +ATOM 39816 OH2 TIP3 5184 -27.006 15.101 40.794 1.00 0.00 TIP3 O +ATOM 39817 H1 TIP3 5184 -26.522 14.384 40.341 1.00 0.00 TIP3 H +ATOM 39818 H2 TIP3 5184 -26.911 14.887 41.741 1.00 0.00 TIP3 H +ATOM 39819 OH2 TIP3 5185 -27.266 15.057 43.593 1.00 0.00 TIP3 O +ATOM 39820 H1 TIP3 5185 -28.231 15.157 43.717 1.00 0.00 TIP3 H +ATOM 39821 H2 TIP3 5185 -27.066 14.305 44.163 1.00 0.00 TIP3 H +ATOM 39822 OH2 TIP3 5186 -24.359 4.096 55.681 1.00 0.00 TIP3 O +ATOM 39823 H1 TIP3 5186 -24.743 4.546 54.905 1.00 0.00 TIP3 H +ATOM 39824 H2 TIP3 5186 -24.273 3.190 55.313 1.00 0.00 TIP3 H +ATOM 39825 OH2 TIP3 5187 -37.141 10.598 53.637 1.00 0.00 TIP3 O +ATOM 39826 H1 TIP3 5187 -37.004 10.173 54.508 1.00 0.00 TIP3 H +ATOM 39827 H2 TIP3 5187 -38.014 10.194 53.406 1.00 0.00 TIP3 H +ATOM 39828 OH2 TIP3 5188 -34.448 -0.872 49.487 1.00 0.00 TIP3 O +ATOM 39829 H1 TIP3 5188 -35.340 -1.173 49.188 1.00 0.00 TIP3 H +ATOM 39830 H2 TIP3 5188 -34.700 -0.376 50.277 1.00 0.00 TIP3 H +ATOM 39831 OH2 TIP3 5189 -29.785 -1.741 53.021 1.00 0.00 TIP3 O +ATOM 39832 H1 TIP3 5189 -29.407 -1.644 53.899 1.00 0.00 TIP3 H +ATOM 39833 H2 TIP3 5189 -30.694 -1.360 53.073 1.00 0.00 TIP3 H +ATOM 39834 OH2 TIP3 5190 -26.460 2.561 53.851 1.00 0.00 TIP3 O +ATOM 39835 H1 TIP3 5190 -27.121 2.256 54.516 1.00 0.00 TIP3 H +ATOM 39836 H2 TIP3 5190 -26.740 3.452 53.589 1.00 0.00 TIP3 H +ATOM 39837 OH2 TIP3 5191 -25.734 7.316 39.837 1.00 0.00 TIP3 O +ATOM 39838 H1 TIP3 5191 -25.792 7.071 38.894 1.00 0.00 TIP3 H +ATOM 39839 H2 TIP3 5191 -24.889 7.792 39.815 1.00 0.00 TIP3 H +ATOM 39840 OH2 TIP3 5192 -29.957 1.515 40.083 1.00 0.00 TIP3 O +ATOM 39841 H1 TIP3 5192 -30.320 1.341 40.971 1.00 0.00 TIP3 H +ATOM 39842 H2 TIP3 5192 -30.300 0.627 39.811 1.00 0.00 TIP3 H +ATOM 39843 OH2 TIP3 5193 -34.455 4.075 50.800 1.00 0.00 TIP3 O +ATOM 39844 H1 TIP3 5193 -35.062 3.995 51.574 1.00 0.00 TIP3 H +ATOM 39845 H2 TIP3 5193 -34.381 5.059 50.784 1.00 0.00 TIP3 H +ATOM 39846 OH2 TIP3 5194 -34.389 4.111 45.752 1.00 0.00 TIP3 O +ATOM 39847 H1 TIP3 5194 -35.318 3.891 45.520 1.00 0.00 TIP3 H +ATOM 39848 H2 TIP3 5194 -33.971 3.871 44.885 1.00 0.00 TIP3 H +ATOM 39849 OH2 TIP3 5195 -28.735 4.675 44.544 1.00 0.00 TIP3 O +ATOM 39850 H1 TIP3 5195 -29.231 5.384 44.080 1.00 0.00 TIP3 H +ATOM 39851 H2 TIP3 5195 -28.141 4.361 43.835 1.00 0.00 TIP3 H +ATOM 39852 OH2 TIP3 5196 -29.821 4.818 55.943 1.00 0.00 TIP3 O +ATOM 39853 H1 TIP3 5196 -30.330 4.001 56.172 1.00 0.00 TIP3 H +ATOM 39854 H2 TIP3 5196 -28.968 4.651 56.372 1.00 0.00 TIP3 H +ATOM 39855 OH2 TIP3 5197 -27.803 4.129 47.344 1.00 0.00 TIP3 O +ATOM 39856 H1 TIP3 5197 -28.108 4.677 46.600 1.00 0.00 TIP3 H +ATOM 39857 H2 TIP3 5197 -27.776 3.264 46.908 1.00 0.00 TIP3 H +ATOM 39858 OH2 TIP3 5198 -36.681 4.112 52.487 1.00 0.00 TIP3 O +ATOM 39859 H1 TIP3 5198 -36.669 4.612 53.323 1.00 0.00 TIP3 H +ATOM 39860 H2 TIP3 5198 -37.233 3.354 52.746 1.00 0.00 TIP3 H +ATOM 39861 OH2 TIP3 5199 -33.354 1.557 39.304 1.00 0.00 TIP3 O +ATOM 39862 H1 TIP3 5199 -33.790 1.227 40.117 1.00 0.00 TIP3 H +ATOM 39863 H2 TIP3 5199 -34.046 2.127 38.897 1.00 0.00 TIP3 H +ATOM 39864 OH2 TIP3 5200 -39.550 1.798 46.778 1.00 0.00 TIP3 O +ATOM 39865 H1 TIP3 5200 -39.140 1.238 47.479 1.00 0.00 TIP3 H +ATOM 39866 H2 TIP3 5200 -39.868 1.103 46.191 1.00 0.00 TIP3 H +ATOM 39867 OH2 TIP3 5201 -38.664 2.223 41.946 1.00 0.00 TIP3 O +ATOM 39868 H1 TIP3 5201 -38.078 2.572 41.213 1.00 0.00 TIP3 H +ATOM 39869 H2 TIP3 5201 -39.279 2.936 41.886 1.00 0.00 TIP3 H +ATOM 39870 OH2 TIP3 5202 -28.629 5.638 51.822 1.00 0.00 TIP3 O +ATOM 39871 H1 TIP3 5202 -28.247 4.909 51.278 1.00 0.00 TIP3 H +ATOM 39872 H2 TIP3 5202 -29.137 5.142 52.491 1.00 0.00 TIP3 H +ATOM 39873 OH2 TIP3 5203 -31.871 1.889 46.863 1.00 0.00 TIP3 O +ATOM 39874 H1 TIP3 5203 -32.750 1.486 46.926 1.00 0.00 TIP3 H +ATOM 39875 H2 TIP3 5203 -31.301 1.358 47.457 1.00 0.00 TIP3 H +ATOM 39876 OH2 TIP3 5204 -37.012 3.199 45.580 1.00 0.00 TIP3 O +ATOM 39877 H1 TIP3 5204 -37.906 3.328 45.232 1.00 0.00 TIP3 H +ATOM 39878 H2 TIP3 5204 -36.772 2.350 45.170 1.00 0.00 TIP3 H +ATOM 39879 OH2 TIP3 5205 -33.418 3.464 43.329 1.00 0.00 TIP3 O +ATOM 39880 H1 TIP3 5205 -32.454 3.297 43.309 1.00 0.00 TIP3 H +ATOM 39881 H2 TIP3 5205 -33.612 3.922 42.488 1.00 0.00 TIP3 H +ATOM 39882 OH2 TIP3 5206 -27.460 1.164 49.792 1.00 0.00 TIP3 O +ATOM 39883 H1 TIP3 5206 -28.015 0.901 50.558 1.00 0.00 TIP3 H +ATOM 39884 H2 TIP3 5206 -27.930 0.629 49.147 1.00 0.00 TIP3 H +ATOM 39885 OH2 TIP3 5207 -34.606 4.322 40.813 1.00 0.00 TIP3 O +ATOM 39886 H1 TIP3 5207 -35.172 4.035 40.070 1.00 0.00 TIP3 H +ATOM 39887 H2 TIP3 5207 -33.864 4.667 40.289 1.00 0.00 TIP3 H +ATOM 39888 OH2 TIP3 5208 -24.247 16.510 56.260 1.00 0.00 TIP3 O +ATOM 39889 H1 TIP3 5208 -23.972 16.878 55.399 1.00 0.00 TIP3 H +ATOM 39890 H2 TIP3 5208 -23.527 16.848 56.814 1.00 0.00 TIP3 H +ATOM 39891 OH2 TIP3 5209 -36.567 9.026 55.837 1.00 0.00 TIP3 O +ATOM 39892 H1 TIP3 5209 -35.810 9.275 56.402 1.00 0.00 TIP3 H +ATOM 39893 H2 TIP3 5209 -37.304 9.054 56.470 1.00 0.00 TIP3 H +ATOM 39894 OH2 TIP3 5210 -30.700 4.322 48.562 1.00 0.00 TIP3 O +ATOM 39895 H1 TIP3 5210 -29.983 3.913 48.050 1.00 0.00 TIP3 H +ATOM 39896 H2 TIP3 5210 -30.612 3.848 49.403 1.00 0.00 TIP3 H +ATOM 39897 OH2 TIP3 5211 -35.490 0.576 45.111 1.00 0.00 TIP3 O +ATOM 39898 H1 TIP3 5211 -35.900 -0.315 45.102 1.00 0.00 TIP3 H +ATOM 39899 H2 TIP3 5211 -34.742 0.450 44.494 1.00 0.00 TIP3 H +ATOM 39900 OH2 TIP3 5212 -31.980 2.956 51.066 1.00 0.00 TIP3 O +ATOM 39901 H1 TIP3 5212 -32.712 3.474 51.429 1.00 0.00 TIP3 H +ATOM 39902 H2 TIP3 5212 -31.276 3.062 51.730 1.00 0.00 TIP3 H +ATOM 39903 OH2 TIP3 5213 -31.725 9.140 42.447 1.00 0.00 TIP3 O +ATOM 39904 H1 TIP3 5213 -32.346 8.430 42.114 1.00 0.00 TIP3 H +ATOM 39905 H2 TIP3 5213 -32.085 9.256 43.339 1.00 0.00 TIP3 H +ATOM 39906 OH2 TIP3 5214 -24.041 8.147 51.483 1.00 0.00 TIP3 O +ATOM 39907 H1 TIP3 5214 -23.544 8.670 50.821 1.00 0.00 TIP3 H +ATOM 39908 H2 TIP3 5214 -24.946 8.188 51.110 1.00 0.00 TIP3 H +ATOM 39909 OH2 TIP3 5215 -27.424 1.766 40.862 1.00 0.00 TIP3 O +ATOM 39910 H1 TIP3 5215 -28.392 1.855 40.720 1.00 0.00 TIP3 H +ATOM 39911 H2 TIP3 5215 -27.159 2.608 41.272 1.00 0.00 TIP3 H +ATOM 39912 OH2 TIP3 5216 -30.599 9.198 53.821 1.00 0.00 TIP3 O +ATOM 39913 H1 TIP3 5216 -30.173 8.744 54.564 1.00 0.00 TIP3 H +ATOM 39914 H2 TIP3 5216 -30.101 10.020 53.958 1.00 0.00 TIP3 H +ATOM 39915 OH2 TIP3 5217 -26.820 3.732 42.485 1.00 0.00 TIP3 O +ATOM 39916 H1 TIP3 5217 -25.946 3.556 42.905 1.00 0.00 TIP3 H +ATOM 39917 H2 TIP3 5217 -26.642 4.539 41.977 1.00 0.00 TIP3 H +ATOM 39918 OH2 TIP3 5218 -36.271 8.355 48.433 1.00 0.00 TIP3 O +ATOM 39919 H1 TIP3 5218 -35.537 8.279 47.793 1.00 0.00 TIP3 H +ATOM 39920 H2 TIP3 5218 -36.176 7.591 49.035 1.00 0.00 TIP3 H +ATOM 39921 OH2 TIP3 5219 -29.250 10.355 41.942 1.00 0.00 TIP3 O +ATOM 39922 H1 TIP3 5219 -29.565 11.282 42.031 1.00 0.00 TIP3 H +ATOM 39923 H2 TIP3 5219 -30.079 9.868 41.794 1.00 0.00 TIP3 H +ATOM 39924 OH2 TIP3 5220 -38.881 6.555 53.643 1.00 0.00 TIP3 O +ATOM 39925 H1 TIP3 5220 -38.890 6.301 54.586 1.00 0.00 TIP3 H +ATOM 39926 H2 TIP3 5220 -39.773 6.269 53.381 1.00 0.00 TIP3 H +ATOM 39927 OH2 TIP3 5221 -32.262 6.274 55.939 1.00 0.00 TIP3 O +ATOM 39928 H1 TIP3 5221 -32.525 5.983 55.060 1.00 0.00 TIP3 H +ATOM 39929 H2 TIP3 5221 -31.320 5.992 55.945 1.00 0.00 TIP3 H +ATOM 39930 OH2 TIP3 5222 -27.528 12.230 53.749 1.00 0.00 TIP3 O +ATOM 39931 H1 TIP3 5222 -28.409 11.868 53.601 1.00 0.00 TIP3 H +ATOM 39932 H2 TIP3 5222 -27.496 11.916 54.677 1.00 0.00 TIP3 H +ATOM 39933 OH2 TIP3 5223 -21.844 3.834 42.270 1.00 0.00 TIP3 O +ATOM 39934 H1 TIP3 5223 -22.437 3.556 41.545 1.00 0.00 TIP3 H +ATOM 39935 H2 TIP3 5223 -21.781 4.792 42.052 1.00 0.00 TIP3 H +ATOM 39936 OH2 TIP3 5224 -21.871 9.679 55.111 1.00 0.00 TIP3 O +ATOM 39937 H1 TIP3 5224 -22.767 9.913 54.749 1.00 0.00 TIP3 H +ATOM 39938 H2 TIP3 5224 -21.336 9.632 54.286 1.00 0.00 TIP3 H +ATOM 39939 OH2 TIP3 5225 -23.641 12.644 42.640 1.00 0.00 TIP3 O +ATOM 39940 H1 TIP3 5225 -23.935 11.804 43.012 1.00 0.00 TIP3 H +ATOM 39941 H2 TIP3 5225 -23.240 12.418 41.785 1.00 0.00 TIP3 H +ATOM 39942 OH2 TIP3 5226 -26.354 7.468 49.856 1.00 0.00 TIP3 O +ATOM 39943 H1 TIP3 5226 -27.280 7.287 49.641 1.00 0.00 TIP3 H +ATOM 39944 H2 TIP3 5226 -25.921 6.737 49.365 1.00 0.00 TIP3 H +ATOM 39945 OH2 TIP3 5227 -33.790 11.815 45.947 1.00 0.00 TIP3 O +ATOM 39946 H1 TIP3 5227 -33.337 12.637 45.682 1.00 0.00 TIP3 H +ATOM 39947 H2 TIP3 5227 -34.676 12.023 45.597 1.00 0.00 TIP3 H +ATOM 39948 OH2 TIP3 5228 -38.119 6.546 40.637 1.00 0.00 TIP3 O +ATOM 39949 H1 TIP3 5228 -37.486 7.269 40.779 1.00 0.00 TIP3 H +ATOM 39950 H2 TIP3 5228 -38.949 7.031 40.623 1.00 0.00 TIP3 H +ATOM 39951 OH2 TIP3 5229 -32.466 9.479 45.356 1.00 0.00 TIP3 O +ATOM 39952 H1 TIP3 5229 -32.813 10.387 45.484 1.00 0.00 TIP3 H +ATOM 39953 H2 TIP3 5229 -33.125 8.963 45.848 1.00 0.00 TIP3 H +ATOM 39954 OH2 TIP3 5230 -31.938 13.661 51.872 1.00 0.00 TIP3 O +ATOM 39955 H1 TIP3 5230 -31.426 14.450 51.599 1.00 0.00 TIP3 H +ATOM 39956 H2 TIP3 5230 -31.308 13.289 52.546 1.00 0.00 TIP3 H +ATOM 39957 OH2 TIP3 5231 -33.756 14.424 44.962 1.00 0.00 TIP3 O +ATOM 39958 H1 TIP3 5231 -34.719 14.582 45.066 1.00 0.00 TIP3 H +ATOM 39959 H2 TIP3 5231 -33.400 15.282 45.253 1.00 0.00 TIP3 H +ATOM 39960 OH2 TIP3 5232 -28.493 9.635 51.427 1.00 0.00 TIP3 O +ATOM 39961 H1 TIP3 5232 -28.744 9.509 52.358 1.00 0.00 TIP3 H +ATOM 39962 H2 TIP3 5232 -27.799 8.965 51.304 1.00 0.00 TIP3 H +ATOM 39963 OH2 TIP3 5233 -26.120 10.737 40.492 1.00 0.00 TIP3 O +ATOM 39964 H1 TIP3 5233 -25.759 10.295 41.287 1.00 0.00 TIP3 H +ATOM 39965 H2 TIP3 5233 -27.054 10.526 40.636 1.00 0.00 TIP3 H +ATOM 39966 OH2 TIP3 5234 -25.584 14.259 53.914 1.00 0.00 TIP3 O +ATOM 39967 H1 TIP3 5234 -26.327 13.735 53.530 1.00 0.00 TIP3 H +ATOM 39968 H2 TIP3 5234 -25.470 14.940 53.216 1.00 0.00 TIP3 H +ATOM 39969 OH2 TIP3 5235 -21.673 15.130 40.745 1.00 0.00 TIP3 O +ATOM 39970 H1 TIP3 5235 -20.947 15.763 40.578 1.00 0.00 TIP3 H +ATOM 39971 H2 TIP3 5235 -22.354 15.728 41.122 1.00 0.00 TIP3 H +ATOM 39972 OH2 TIP3 5236 -37.533 1.446 53.257 1.00 0.00 TIP3 O +ATOM 39973 H1 TIP3 5236 -38.422 1.816 53.353 1.00 0.00 TIP3 H +ATOM 39974 H2 TIP3 5236 -37.658 0.594 53.720 1.00 0.00 TIP3 H +ATOM 39975 OH2 TIP3 5237 -25.383 9.386 42.825 1.00 0.00 TIP3 O +ATOM 39976 H1 TIP3 5237 -25.545 8.547 43.304 1.00 0.00 TIP3 H +ATOM 39977 H2 TIP3 5237 -24.416 9.410 42.907 1.00 0.00 TIP3 H +ATOM 39978 OH2 TIP3 5238 -37.801 13.268 51.691 1.00 0.00 TIP3 O +ATOM 39979 H1 TIP3 5238 -37.646 12.320 51.801 1.00 0.00 TIP3 H +ATOM 39980 H2 TIP3 5238 -37.742 13.563 52.610 1.00 0.00 TIP3 H +ATOM 39981 OH2 TIP3 5239 -31.882 11.766 39.038 1.00 0.00 TIP3 O +ATOM 39982 H1 TIP3 5239 -31.944 10.998 38.449 1.00 0.00 TIP3 H +ATOM 39983 H2 TIP3 5239 -32.461 11.444 39.768 1.00 0.00 TIP3 H +ATOM 39984 OH2 TIP3 5240 -33.209 11.367 41.477 1.00 0.00 TIP3 O +ATOM 39985 H1 TIP3 5240 -32.914 10.828 42.215 1.00 0.00 TIP3 H +ATOM 39986 H2 TIP3 5240 -33.158 12.293 41.813 1.00 0.00 TIP3 H +ATOM 39987 OH2 TIP3 5241 -36.632 8.573 42.130 1.00 0.00 TIP3 O +ATOM 39988 H1 TIP3 5241 -37.418 9.048 42.451 1.00 0.00 TIP3 H +ATOM 39989 H2 TIP3 5241 -36.202 9.290 41.630 1.00 0.00 TIP3 H +ATOM 39990 OH2 TIP3 5242 -28.781 1.362 53.009 1.00 0.00 TIP3 O +ATOM 39991 H1 TIP3 5242 -27.833 1.212 52.926 1.00 0.00 TIP3 H +ATOM 39992 H2 TIP3 5242 -29.180 0.676 52.440 1.00 0.00 TIP3 H +ATOM 39993 OH2 TIP3 5243 -28.033 0.790 43.405 1.00 0.00 TIP3 O +ATOM 39994 H1 TIP3 5243 -27.908 1.235 42.548 1.00 0.00 TIP3 H +ATOM 39995 H2 TIP3 5243 -27.532 1.351 44.021 1.00 0.00 TIP3 H +ATOM 39996 OH2 TIP3 5244 -30.428 12.956 42.145 1.00 0.00 TIP3 O +ATOM 39997 H1 TIP3 5244 -31.235 13.503 42.282 1.00 0.00 TIP3 H +ATOM 39998 H2 TIP3 5244 -29.878 13.577 41.639 1.00 0.00 TIP3 H +ATOM 39999 OH2 TIP3 5245 -30.810 2.864 44.192 1.00 0.00 TIP3 O +ATOM 40000 H1 TIP3 5245 -29.937 3.228 44.330 1.00 0.00 TIP3 H +ATOM 40001 H2 TIP3 5245 -31.045 2.403 45.021 1.00 0.00 TIP3 H +ATOM 40002 OH2 TIP3 5246 -30.266 3.625 53.385 1.00 0.00 TIP3 O +ATOM 40003 H1 TIP3 5246 -30.214 4.093 54.232 1.00 0.00 TIP3 H +ATOM 40004 H2 TIP3 5246 -29.639 2.865 53.437 1.00 0.00 TIP3 H +ATOM 40005 OH2 TIP3 5247 -29.949 -0.464 45.021 1.00 0.00 TIP3 O +ATOM 40006 H1 TIP3 5247 -30.345 0.174 45.641 1.00 0.00 TIP3 H +ATOM 40007 H2 TIP3 5247 -29.330 0.133 44.546 1.00 0.00 TIP3 H +ATOM 40008 OH2 TIP3 5248 -32.997 13.999 42.209 1.00 0.00 TIP3 O +ATOM 40009 H1 TIP3 5248 -32.928 14.806 41.643 1.00 0.00 TIP3 H +ATOM 40010 H2 TIP3 5248 -33.294 14.380 43.062 1.00 0.00 TIP3 H +ATOM 40011 OH2 TIP3 5249 -34.352 0.784 41.744 1.00 0.00 TIP3 O +ATOM 40012 H1 TIP3 5249 -34.392 1.638 42.207 1.00 0.00 TIP3 H +ATOM 40013 H2 TIP3 5249 -33.481 0.475 42.068 1.00 0.00 TIP3 H +ATOM 40014 OH2 TIP3 5250 -24.139 1.486 54.331 1.00 0.00 TIP3 O +ATOM 40015 H1 TIP3 5250 -25.048 1.811 54.132 1.00 0.00 TIP3 H +ATOM 40016 H2 TIP3 5250 -23.818 1.304 53.412 1.00 0.00 TIP3 H +ATOM 40017 OH2 TIP3 5251 -25.543 5.305 48.179 1.00 0.00 TIP3 O +ATOM 40018 H1 TIP3 5251 -26.326 4.768 47.976 1.00 0.00 TIP3 H +ATOM 40019 H2 TIP3 5251 -24.994 4.669 48.710 1.00 0.00 TIP3 H +ATOM 40020 OH2 TIP3 5252 -36.069 11.191 40.840 1.00 0.00 TIP3 O +ATOM 40021 H1 TIP3 5252 -35.394 11.791 41.177 1.00 0.00 TIP3 H +ATOM 40022 H2 TIP3 5252 -35.574 10.698 40.154 1.00 0.00 TIP3 H +ATOM 40023 OH2 TIP3 5253 -37.928 3.830 40.082 1.00 0.00 TIP3 O +ATOM 40024 H1 TIP3 5253 -37.741 4.791 40.145 1.00 0.00 TIP3 H +ATOM 40025 H2 TIP3 5253 -38.700 3.773 39.518 1.00 0.00 TIP3 H +ATOM 40026 OH2 TIP3 5254 -24.458 14.545 49.871 1.00 0.00 TIP3 O +ATOM 40027 H1 TIP3 5254 -24.514 15.227 49.172 1.00 0.00 TIP3 H +ATOM 40028 H2 TIP3 5254 -23.500 14.573 50.077 1.00 0.00 TIP3 H +ATOM 40029 OH2 TIP3 5255 -36.905 -1.326 48.670 1.00 0.00 TIP3 O +ATOM 40030 H1 TIP3 5255 -37.165 -1.376 47.725 1.00 0.00 TIP3 H +ATOM 40031 H2 TIP3 5255 -37.380 -2.147 48.975 1.00 0.00 TIP3 H +ATOM 40032 OH2 TIP3 5256 -38.061 12.445 44.840 1.00 0.00 TIP3 O +ATOM 40033 H1 TIP3 5256 -38.863 12.982 44.816 1.00 0.00 TIP3 H +ATOM 40034 H2 TIP3 5256 -37.543 12.968 44.204 1.00 0.00 TIP3 H +ATOM 40035 OH2 TIP3 5257 -38.765 15.179 56.086 1.00 0.00 TIP3 O +ATOM 40036 H1 TIP3 5257 -38.211 15.032 56.874 1.00 0.00 TIP3 H +ATOM 40037 H2 TIP3 5257 -39.198 14.330 55.963 1.00 0.00 TIP3 H +ATOM 40038 OH2 TIP3 5258 -34.084 14.139 57.720 1.00 0.00 TIP3 O +ATOM 40039 H1 TIP3 5258 -33.337 13.623 58.051 1.00 0.00 TIP3 H +ATOM 40040 H2 TIP3 5258 -34.174 13.814 56.804 1.00 0.00 TIP3 H +ATOM 40041 OH2 TIP3 5259 -29.954 13.696 39.083 1.00 0.00 TIP3 O +ATOM 40042 H1 TIP3 5259 -30.676 13.087 39.368 1.00 0.00 TIP3 H +ATOM 40043 H2 TIP3 5259 -29.253 13.056 38.973 1.00 0.00 TIP3 H +ATOM 40044 OH2 TIP3 5260 -27.677 12.621 56.592 1.00 0.00 TIP3 O +ATOM 40045 H1 TIP3 5260 -27.965 11.675 56.639 1.00 0.00 TIP3 H +ATOM 40046 H2 TIP3 5260 -26.862 12.602 57.116 1.00 0.00 TIP3 H +ATOM 40047 OH2 TIP3 5261 -25.490 13.270 39.210 1.00 0.00 TIP3 O +ATOM 40048 H1 TIP3 5261 -25.150 12.642 39.880 1.00 0.00 TIP3 H +ATOM 40049 H2 TIP3 5261 -24.676 13.668 38.858 1.00 0.00 TIP3 H +ATOM 40050 OH2 TIP3 5262 -38.917 8.962 57.205 1.00 0.00 TIP3 O +ATOM 40051 H1 TIP3 5262 -38.641 8.080 56.876 1.00 0.00 TIP3 H +ATOM 40052 H2 TIP3 5262 -39.381 9.300 56.435 1.00 0.00 TIP3 H +ATOM 40053 OH2 TIP3 5263 -34.492 9.370 39.173 1.00 0.00 TIP3 O +ATOM 40054 H1 TIP3 5263 -34.472 8.521 39.642 1.00 0.00 TIP3 H +ATOM 40055 H2 TIP3 5263 -33.820 9.187 38.502 1.00 0.00 TIP3 H +ATOM 40056 OH2 TIP3 5264 -32.271 9.008 56.549 1.00 0.00 TIP3 O +ATOM 40057 H1 TIP3 5264 -32.474 9.356 55.658 1.00 0.00 TIP3 H +ATOM 40058 H2 TIP3 5264 -32.063 8.067 56.364 1.00 0.00 TIP3 H +ATOM 40059 OH2 TIP3 5265 -29.065 10.466 38.869 1.00 0.00 TIP3 O +ATOM 40060 H1 TIP3 5265 -29.396 10.574 39.770 1.00 0.00 TIP3 H +ATOM 40061 H2 TIP3 5265 -29.258 9.496 38.767 1.00 0.00 TIP3 H +ATOM 40062 OH2 TIP3 5266 -26.216 8.707 53.469 1.00 0.00 TIP3 O +ATOM 40063 H1 TIP3 5266 -25.529 9.309 53.822 1.00 0.00 TIP3 H +ATOM 40064 H2 TIP3 5266 -26.980 9.201 53.875 1.00 0.00 TIP3 H +ATOM 40065 OH2 TIP3 5267 -38.008 6.253 56.532 1.00 0.00 TIP3 O +ATOM 40066 H1 TIP3 5267 -37.592 5.384 56.394 1.00 0.00 TIP3 H +ATOM 40067 H2 TIP3 5267 -38.255 6.184 57.464 1.00 0.00 TIP3 H +ATOM 40068 OH2 TIP3 5268 -33.312 7.256 41.640 1.00 0.00 TIP3 O +ATOM 40069 H1 TIP3 5268 -33.939 6.701 42.130 1.00 0.00 TIP3 H +ATOM 40070 H2 TIP3 5268 -33.079 6.667 40.887 1.00 0.00 TIP3 H +ATOM 40071 OH2 TIP3 5269 -34.157 5.097 53.740 1.00 0.00 TIP3 O +ATOM 40072 H1 TIP3 5269 -34.687 5.804 54.145 1.00 0.00 TIP3 H +ATOM 40073 H2 TIP3 5269 -33.597 5.602 53.131 1.00 0.00 TIP3 H +ATOM 40074 OH2 TIP3 5270 -32.253 5.527 39.797 1.00 0.00 TIP3 O +ATOM 40075 H1 TIP3 5270 -32.534 5.522 38.856 1.00 0.00 TIP3 H +ATOM 40076 H2 TIP3 5270 -31.285 5.623 39.728 1.00 0.00 TIP3 H +ATOM 40077 OH2 TIP3 5271 -28.987 7.718 57.425 1.00 0.00 TIP3 O +ATOM 40078 H1 TIP3 5271 -28.131 7.724 56.961 1.00 0.00 TIP3 H +ATOM 40079 H2 TIP3 5271 -29.087 6.832 57.794 1.00 0.00 TIP3 H +ATOM 40080 OH2 TIP3 5272 -22.994 7.874 39.181 1.00 0.00 TIP3 O +ATOM 40081 H1 TIP3 5272 -23.115 7.512 38.286 1.00 0.00 TIP3 H +ATOM 40082 H2 TIP3 5272 -22.847 8.831 39.017 1.00 0.00 TIP3 H +ATOM 40083 OH2 TIP3 5273 -33.646 2.535 54.886 1.00 0.00 TIP3 O +ATOM 40084 H1 TIP3 5273 -33.526 1.829 54.229 1.00 0.00 TIP3 H +ATOM 40085 H2 TIP3 5273 -33.697 3.349 54.349 1.00 0.00 TIP3 H +ATOM 40086 OH2 TIP3 5274 -33.252 0.953 52.533 1.00 0.00 TIP3 O +ATOM 40087 H1 TIP3 5274 -32.638 1.293 51.845 1.00 0.00 TIP3 H +ATOM 40088 H2 TIP3 5274 -34.139 0.828 52.139 1.00 0.00 TIP3 H +ATOM 40089 OH2 TIP3 5275 -31.815 6.287 52.533 1.00 0.00 TIP3 O +ATOM 40090 H1 TIP3 5275 -30.910 6.306 52.215 1.00 0.00 TIP3 H +ATOM 40091 H2 TIP3 5275 -32.040 7.236 52.476 1.00 0.00 TIP3 H +ATOM 40092 OH2 TIP3 5276 -27.330 4.102 57.651 1.00 0.00 TIP3 O +ATOM 40093 H1 TIP3 5276 -27.181 3.149 57.479 1.00 0.00 TIP3 H +ATOM 40094 H2 TIP3 5276 -26.573 4.523 57.212 1.00 0.00 TIP3 H +ATOM 40095 OH2 TIP3 5277 -25.964 6.965 55.930 1.00 0.00 TIP3 O +ATOM 40096 H1 TIP3 5277 -26.278 7.666 55.316 1.00 0.00 TIP3 H +ATOM 40097 H2 TIP3 5277 -25.013 6.928 55.676 1.00 0.00 TIP3 H +ATOM 40098 OH2 TIP3 5278 -35.271 3.812 56.769 1.00 0.00 TIP3 O +ATOM 40099 H1 TIP3 5278 -36.002 3.165 56.653 1.00 0.00 TIP3 H +ATOM 40100 H2 TIP3 5278 -34.627 3.439 56.133 1.00 0.00 TIP3 H +ATOM 40101 OH2 TIP3 5279 -32.462 -1.666 52.853 1.00 0.00 TIP3 O +ATOM 40102 H1 TIP3 5279 -32.636 -0.701 52.757 1.00 0.00 TIP3 H +ATOM 40103 H2 TIP3 5279 -33.229 -2.034 52.374 1.00 0.00 TIP3 H +ATOM 40104 OH2 TIP3 5280 -31.243 2.720 56.536 1.00 0.00 TIP3 O +ATOM 40105 H1 TIP3 5280 -31.547 2.398 57.404 1.00 0.00 TIP3 H +ATOM 40106 H2 TIP3 5280 -31.969 2.431 55.951 1.00 0.00 TIP3 H +ATOM 40107 OH2 TIP3 5281 -28.427 1.956 55.797 1.00 0.00 TIP3 O +ATOM 40108 H1 TIP3 5281 -29.386 1.890 55.663 1.00 0.00 TIP3 H +ATOM 40109 H2 TIP3 5281 -28.239 1.152 56.323 1.00 0.00 TIP3 H +ATOM 40110 OH2 TIP3 5282 -26.880 0.425 57.481 1.00 0.00 TIP3 O +ATOM 40111 H1 TIP3 5282 -26.964 -0.552 57.504 1.00 0.00 TIP3 H +ATOM 40112 H2 TIP3 5282 -27.150 0.720 58.370 1.00 0.00 TIP3 H +ATOM 40113 OH2 TIP3 5283 -37.074 1.695 56.622 1.00 0.00 TIP3 O +ATOM 40114 H1 TIP3 5283 -36.943 0.925 56.039 1.00 0.00 TIP3 H +ATOM 40115 H2 TIP3 5283 -37.260 1.234 57.472 1.00 0.00 TIP3 H +ATOM 40116 OH2 TIP3 5284 -32.264 -2.232 55.560 1.00 0.00 TIP3 O +ATOM 40117 H1 TIP3 5284 -31.608 -2.946 55.588 1.00 0.00 TIP3 H +ATOM 40118 H2 TIP3 5284 -32.372 -2.110 54.590 1.00 0.00 TIP3 H +ATOM 40119 OH2 TIP3 5285 -31.885 -0.665 57.728 1.00 0.00 TIP3 O +ATOM 40120 H1 TIP3 5285 -32.076 -1.143 56.886 1.00 0.00 TIP3 H +ATOM 40121 H2 TIP3 5285 -32.469 0.115 57.638 1.00 0.00 TIP3 H +ATOM 40122 OH2 TIP3 5286 -32.460 16.304 40.902 1.00 0.00 TIP3 O +ATOM 40123 H1 TIP3 5286 -31.490 16.335 40.970 1.00 0.00 TIP3 H +ATOM 40124 H2 TIP3 5286 -32.558 16.844 40.105 1.00 0.00 TIP3 H +ATOM 40125 OH2 TIP3 5287 -38.580 10.977 40.204 1.00 0.00 TIP3 O +ATOM 40126 H1 TIP3 5287 -37.630 10.896 40.428 1.00 0.00 TIP3 H +ATOM 40127 H2 TIP3 5287 -38.774 10.234 39.588 1.00 0.00 TIP3 H +ATOM 40128 OH2 TIP3 5288 40.438 16.481 45.119 1.00 0.00 TIP3 O +ATOM 40129 H1 TIP3 5288 39.697 15.957 44.753 1.00 0.00 TIP3 H +ATOM 40130 H2 TIP3 5288 40.619 15.835 45.833 1.00 0.00 TIP3 H +ATOM 40131 OH2 TIP3 5289 -38.899 14.502 46.987 1.00 0.00 TIP3 O +ATOM 40132 H1 TIP3 5289 -39.389 13.662 47.078 1.00 0.00 TIP3 H +ATOM 40133 H2 TIP3 5289 -38.760 14.775 47.905 1.00 0.00 TIP3 H +ATOM 40134 OH2 TIP3 5290 -21.753 15.233 50.104 1.00 0.00 TIP3 O +ATOM 40135 H1 TIP3 5290 -21.672 15.345 51.068 1.00 0.00 TIP3 H +ATOM 40136 H2 TIP3 5290 -20.998 15.757 49.811 1.00 0.00 TIP3 H +ATOM 40137 OH2 TIP3 5291 -22.139 14.763 53.026 1.00 0.00 TIP3 O +ATOM 40138 H1 TIP3 5291 -22.636 14.007 52.649 1.00 0.00 TIP3 H +ATOM 40139 H2 TIP3 5291 -21.726 14.310 53.777 1.00 0.00 TIP3 H +ATOM 40140 OH2 TIP3 5292 -23.717 10.482 57.766 1.00 0.00 TIP3 O +ATOM 40141 H1 TIP3 5292 -24.650 10.491 58.073 1.00 0.00 TIP3 H +ATOM 40142 H2 TIP3 5292 -23.352 11.296 58.162 1.00 0.00 TIP3 H +ATOM 40143 OH2 TIP3 5293 -22.406 8.826 43.117 1.00 0.00 TIP3 O +ATOM 40144 H1 TIP3 5293 -21.534 9.218 43.310 1.00 0.00 TIP3 H +ATOM 40145 H2 TIP3 5293 -22.447 8.128 43.803 1.00 0.00 TIP3 H +ATOM 40146 OH2 TIP3 5294 -22.074 6.904 45.030 1.00 0.00 TIP3 O +ATOM 40147 H1 TIP3 5294 -22.836 6.424 45.425 1.00 0.00 TIP3 H +ATOM 40148 H2 TIP3 5294 -21.474 7.006 45.799 1.00 0.00 TIP3 H +ATOM 40149 OH2 TIP3 5295 -22.330 9.571 50.023 1.00 0.00 TIP3 O +ATOM 40150 H1 TIP3 5295 -21.543 9.156 49.626 1.00 0.00 TIP3 H +ATOM 40151 H2 TIP3 5295 -22.141 10.519 49.888 1.00 0.00 TIP3 H +ATOM 40152 OH2 TIP3 5296 -23.734 12.476 52.278 1.00 0.00 TIP3 O +ATOM 40153 H1 TIP3 5296 -24.431 12.819 52.868 1.00 0.00 TIP3 H +ATOM 40154 H2 TIP3 5296 -24.282 12.096 51.561 1.00 0.00 TIP3 H +ATOM 40155 OH2 TIP3 5297 -21.747 6.716 41.421 1.00 0.00 TIP3 O +ATOM 40156 H1 TIP3 5297 -22.337 7.019 40.702 1.00 0.00 TIP3 H +ATOM 40157 H2 TIP3 5297 -21.878 7.431 42.073 1.00 0.00 TIP3 H +ATOM 40158 OH2 TIP3 5298 -23.370 3.956 39.888 1.00 0.00 TIP3 O +ATOM 40159 H1 TIP3 5298 -23.280 4.596 39.179 1.00 0.00 TIP3 H +ATOM 40160 H2 TIP3 5298 -23.561 3.115 39.421 1.00 0.00 TIP3 H +ATOM 40161 OH2 TIP3 5299 -24.236 5.382 45.638 1.00 0.00 TIP3 O +ATOM 40162 H1 TIP3 5299 -24.347 4.422 45.565 1.00 0.00 TIP3 H +ATOM 40163 H2 TIP3 5299 -24.518 5.533 46.560 1.00 0.00 TIP3 H +ATOM 40164 OH2 TIP3 5300 -39.181 7.450 49.839 1.00 0.00 TIP3 O +ATOM 40165 H1 TIP3 5300 -39.016 7.259 48.894 1.00 0.00 TIP3 H +ATOM 40166 H2 TIP3 5300 -38.286 7.292 50.199 1.00 0.00 TIP3 H +ATOM 40167 OH2 TIP3 5301 -23.344 7.327 55.376 1.00 0.00 TIP3 O +ATOM 40168 H1 TIP3 5301 -22.703 6.579 55.414 1.00 0.00 TIP3 H +ATOM 40169 H2 TIP3 5301 -22.765 8.115 55.298 1.00 0.00 TIP3 H +ATOM 40170 OH2 TIP3 5302 -21.900 5.203 55.998 1.00 0.00 TIP3 O +ATOM 40171 H1 TIP3 5302 -22.756 4.795 55.776 1.00 0.00 TIP3 H +ATOM 40172 H2 TIP3 5302 -21.296 4.450 55.856 1.00 0.00 TIP3 H +ATOM 40173 OH2 TIP3 5303 -24.085 1.423 39.050 1.00 0.00 TIP3 O +ATOM 40174 H1 TIP3 5303 -23.511 0.963 39.702 1.00 0.00 TIP3 H +ATOM 40175 H2 TIP3 5303 -24.932 0.975 39.213 1.00 0.00 TIP3 H +ATOM 40176 OH2 TIP3 5304 -24.610 3.007 44.018 1.00 0.00 TIP3 O +ATOM 40177 H1 TIP3 5304 -24.315 2.074 44.155 1.00 0.00 TIP3 H +ATOM 40178 H2 TIP3 5304 -23.768 3.370 43.709 1.00 0.00 TIP3 H +ATOM 40179 OH2 TIP3 5305 -23.994 3.715 49.518 1.00 0.00 TIP3 O +ATOM 40180 H1 TIP3 5305 -23.008 3.618 49.475 1.00 0.00 TIP3 H +ATOM 40181 H2 TIP3 5305 -24.096 3.552 50.462 1.00 0.00 TIP3 H +ATOM 40182 OH2 TIP3 5306 -23.838 4.221 52.363 1.00 0.00 TIP3 O +ATOM 40183 H1 TIP3 5306 -24.745 4.528 52.566 1.00 0.00 TIP3 H +ATOM 40184 H2 TIP3 5306 -23.376 5.034 52.054 1.00 0.00 TIP3 H +ATOM 40185 OH2 TIP3 5307 -39.556 2.784 55.712 1.00 0.00 TIP3 O +ATOM 40186 H1 TIP3 5307 -38.649 2.537 55.967 1.00 0.00 TIP3 H +ATOM 40187 H2 TIP3 5307 -40.076 2.098 56.158 1.00 0.00 TIP3 H +ATOM 40188 OH2 TIP3 5308 -21.319 -1.576 57.683 1.00 0.00 TIP3 O +ATOM 40189 H1 TIP3 5308 -21.247 -2.328 57.068 1.00 0.00 TIP3 H +ATOM 40190 H2 TIP3 5308 -21.546 -0.903 56.991 1.00 0.00 TIP3 H +ATOM 40191 OH2 TIP3 5309 -24.125 0.347 44.284 1.00 0.00 TIP3 O +ATOM 40192 H1 TIP3 5309 -23.424 -0.110 44.793 1.00 0.00 TIP3 H +ATOM 40193 H2 TIP3 5309 -24.341 -0.312 43.585 1.00 0.00 TIP3 H +ATOM 40194 OH2 TIP3 5310 -38.339 0.938 48.829 1.00 0.00 TIP3 O +ATOM 40195 H1 TIP3 5310 -37.861 0.128 49.091 1.00 0.00 TIP3 H +ATOM 40196 H2 TIP3 5310 -37.853 1.675 49.216 1.00 0.00 TIP3 H +ATOM 40197 OH2 TIP3 5311 -39.954 4.439 49.760 1.00 0.00 TIP3 O +ATOM 40198 H1 TIP3 5311 -39.459 4.035 49.039 1.00 0.00 TIP3 H +ATOM 40199 H2 TIP3 5311 -39.392 5.156 50.055 1.00 0.00 TIP3 H +ATOM 40200 OH2 TIP3 5312 -22.046 0.329 55.991 1.00 0.00 TIP3 O +ATOM 40201 H1 TIP3 5312 -22.958 0.682 55.922 1.00 0.00 TIP3 H +ATOM 40202 H2 TIP3 5312 -22.063 -0.147 55.141 1.00 0.00 TIP3 H +ATOM 40203 OH2 TIP3 5313 -22.069 0.390 40.594 1.00 0.00 TIP3 O +ATOM 40204 H1 TIP3 5313 -21.712 -0.419 40.169 1.00 0.00 TIP3 H +ATOM 40205 H2 TIP3 5313 -21.293 0.942 40.724 1.00 0.00 TIP3 H +ATOM 40206 OH2 TIP3 5314 -39.676 -0.085 42.800 1.00 0.00 TIP3 O +ATOM 40207 H1 TIP3 5314 -40.348 -0.037 43.510 1.00 0.00 TIP3 H +ATOM 40208 H2 TIP3 5314 -39.055 0.672 42.891 1.00 0.00 TIP3 H +ATOM 40209 OH2 TIP3 5315 -25.012 15.270 45.731 1.00 0.00 TIP3 O +ATOM 40210 H1 TIP3 5315 -24.324 14.967 45.114 1.00 0.00 TIP3 H +ATOM 40211 H2 TIP3 5315 -24.513 15.798 46.374 1.00 0.00 TIP3 H +ATOM 40212 OH2 TIP3 5316 40.634 -1.214 52.145 1.00 0.00 TIP3 O +ATOM 40213 H1 TIP3 5316 39.875 -1.473 52.691 1.00 0.00 TIP3 H +ATOM 40214 H2 TIP3 5316 40.211 -0.499 51.631 1.00 0.00 TIP3 H +ATOM 40215 OH2 TIP3 5317 -37.536 12.158 56.250 1.00 0.00 TIP3 O +ATOM 40216 H1 TIP3 5317 -38.357 12.376 55.796 1.00 0.00 TIP3 H +ATOM 40217 H2 TIP3 5317 -37.794 12.060 57.170 1.00 0.00 TIP3 H +ATOM 40218 OH2 TIP3 5318 -34.748 13.321 52.714 1.00 0.00 TIP3 O +ATOM 40219 H1 TIP3 5318 -35.065 14.197 52.406 1.00 0.00 TIP3 H +ATOM 40220 H2 TIP3 5318 -33.777 13.434 52.639 1.00 0.00 TIP3 H +ATOM 40221 OH2 TIP3 5319 -30.366 14.608 55.422 1.00 0.00 TIP3 O +ATOM 40222 H1 TIP3 5319 -30.239 14.191 56.302 1.00 0.00 TIP3 H +ATOM 40223 H2 TIP3 5319 -29.441 14.833 55.174 1.00 0.00 TIP3 H +ATOM 40224 OH2 TIP3 5320 -28.064 15.849 54.734 1.00 0.00 TIP3 O +ATOM 40225 H1 TIP3 5320 -27.342 15.247 54.507 1.00 0.00 TIP3 H +ATOM 40226 H2 TIP3 5320 -27.693 16.306 55.521 1.00 0.00 TIP3 H +ATOM 40227 OH2 TIP3 5321 -23.232 -1.979 54.193 1.00 0.00 TIP3 O +ATOM 40228 H1 TIP3 5321 -23.609 -1.254 53.640 1.00 0.00 TIP3 H +ATOM 40229 H2 TIP3 5321 -22.820 -2.451 53.444 1.00 0.00 TIP3 H +ATOM 40230 OH2 TIP3 5322 -37.305 16.270 52.472 1.00 0.00 TIP3 O +ATOM 40231 H1 TIP3 5322 -38.019 16.877 52.193 1.00 0.00 TIP3 H +ATOM 40232 H2 TIP3 5322 -37.485 16.238 53.422 1.00 0.00 TIP3 H +ATOM 40233 OH2 TIP3 5323 -34.811 15.878 51.489 1.00 0.00 TIP3 O +ATOM 40234 H1 TIP3 5323 -35.645 16.107 51.964 1.00 0.00 TIP3 H +ATOM 40235 H2 TIP3 5323 -34.780 16.614 50.838 1.00 0.00 TIP3 H +ATOM 40236 OH2 TIP3 5324 -30.143 15.847 50.776 1.00 0.00 TIP3 O +ATOM 40237 H1 TIP3 5324 -30.500 16.447 50.100 1.00 0.00 TIP3 H +ATOM 40238 H2 TIP3 5324 -29.924 16.489 51.487 1.00 0.00 TIP3 H +ATOM 40239 OH2 TIP3 5325 -27.803 14.657 51.794 1.00 0.00 TIP3 O +ATOM 40240 H1 TIP3 5325 -28.622 14.980 51.396 1.00 0.00 TIP3 H +ATOM 40241 H2 TIP3 5325 -27.260 15.455 51.740 1.00 0.00 TIP3 H +ATOM 40242 OH2 TIP3 5326 -25.242 16.201 51.972 1.00 0.00 TIP3 O +ATOM 40243 H1 TIP3 5326 -25.227 17.166 51.776 1.00 0.00 TIP3 H +ATOM 40244 H2 TIP3 5326 -25.002 15.846 51.093 1.00 0.00 TIP3 H +ATOM 40245 OH2 TIP3 5327 -37.671 15.041 49.451 1.00 0.00 TIP3 O +ATOM 40246 H1 TIP3 5327 -37.794 14.515 50.270 1.00 0.00 TIP3 H +ATOM 40247 H2 TIP3 5327 -36.930 14.567 49.016 1.00 0.00 TIP3 H +ATOM 40248 OH2 TIP3 5328 -35.772 13.732 48.175 1.00 0.00 TIP3 O +ATOM 40249 H1 TIP3 5328 -35.891 12.775 48.324 1.00 0.00 TIP3 H +ATOM 40250 H2 TIP3 5328 -34.844 13.914 48.444 1.00 0.00 TIP3 H +ATOM 40251 OH2 TIP3 5329 -33.163 14.253 48.919 1.00 0.00 TIP3 O +ATOM 40252 H1 TIP3 5329 -32.778 13.412 48.630 1.00 0.00 TIP3 H +ATOM 40253 H2 TIP3 5329 -32.866 14.388 49.831 1.00 0.00 TIP3 H +ATOM 40254 OH2 TIP3 5330 -29.789 -0.156 47.682 1.00 0.00 TIP3 O +ATOM 40255 H1 TIP3 5330 -30.232 -0.578 48.444 1.00 0.00 TIP3 H +ATOM 40256 H2 TIP3 5330 -29.084 -0.778 47.516 1.00 0.00 TIP3 H +ATOM 40257 OH2 TIP3 5331 -24.485 -2.034 48.507 1.00 0.00 TIP3 O +ATOM 40258 H1 TIP3 5331 -23.816 -1.421 48.132 1.00 0.00 TIP3 H +ATOM 40259 H2 TIP3 5331 -25.369 -1.645 48.358 1.00 0.00 TIP3 H +ATOM 40260 OH2 TIP3 5332 -22.674 -0.785 46.486 1.00 0.00 TIP3 O +ATOM 40261 H1 TIP3 5332 -21.987 -1.333 46.025 1.00 0.00 TIP3 H +ATOM 40262 H2 TIP3 5332 -22.176 0.062 46.620 1.00 0.00 TIP3 H +ATOM 40263 OH2 TIP3 5333 -37.242 -1.495 45.968 1.00 0.00 TIP3 O +ATOM 40264 H1 TIP3 5333 -38.042 -1.698 45.453 1.00 0.00 TIP3 H +ATOM 40265 H2 TIP3 5333 -36.828 -2.383 45.928 1.00 0.00 TIP3 H +ATOM 40266 OH2 TIP3 5334 -38.300 -1.891 41.584 1.00 0.00 TIP3 O +ATOM 40267 H1 TIP3 5334 -37.911 -1.158 41.076 1.00 0.00 TIP3 H +ATOM 40268 H2 TIP3 5334 -38.956 -1.366 42.106 1.00 0.00 TIP3 H +ATOM 40269 OH2 TIP3 5335 -32.859 -1.616 45.834 1.00 0.00 TIP3 O +ATOM 40270 H1 TIP3 5335 -31.984 -1.234 45.615 1.00 0.00 TIP3 H +ATOM 40271 H2 TIP3 5335 -32.776 -1.788 46.767 1.00 0.00 TIP3 H +ATOM 40272 OH2 TIP3 5336 -27.058 -1.624 47.368 1.00 0.00 TIP3 O +ATOM 40273 H1 TIP3 5336 -27.466 -1.401 46.521 1.00 0.00 TIP3 H +ATOM 40274 H2 TIP3 5336 -27.545 -2.460 47.586 1.00 0.00 TIP3 H +ATOM 40275 OH2 TIP3 5337 -25.848 -1.515 43.238 1.00 0.00 TIP3 O +ATOM 40276 H1 TIP3 5337 -26.554 -0.963 42.846 1.00 0.00 TIP3 H +ATOM 40277 H2 TIP3 5337 -26.298 -2.390 43.277 1.00 0.00 TIP3 H +ATOM 40278 OH2 TIP3 5338 -38.636 14.243 42.735 1.00 0.00 TIP3 O +ATOM 40279 H1 TIP3 5338 -39.174 14.183 41.940 1.00 0.00 TIP3 H +ATOM 40280 H2 TIP3 5338 -38.571 15.206 42.831 1.00 0.00 TIP3 H +ATOM 40281 OH2 TIP3 5339 -36.759 0.202 40.237 1.00 0.00 TIP3 O +ATOM 40282 H1 TIP3 5339 -36.212 -0.362 39.662 1.00 0.00 TIP3 H +ATOM 40283 H2 TIP3 5339 -36.032 0.520 40.811 1.00 0.00 TIP3 H +ATOM 40284 OH2 TIP3 5340 -32.176 0.756 43.663 1.00 0.00 TIP3 O +ATOM 40285 H1 TIP3 5340 -31.594 0.017 43.362 1.00 0.00 TIP3 H +ATOM 40286 H2 TIP3 5340 -31.615 1.454 43.280 1.00 0.00 TIP3 H +ATOM 40287 OH2 TIP3 5341 -29.718 15.529 41.048 1.00 0.00 TIP3 O +ATOM 40288 H1 TIP3 5341 -28.791 15.721 40.818 1.00 0.00 TIP3 H +ATOM 40289 H2 TIP3 5341 -29.938 15.000 40.257 1.00 0.00 TIP3 H +ATOM 40290 OH2 TIP3 5342 -23.026 14.971 43.749 1.00 0.00 TIP3 O +ATOM 40291 H1 TIP3 5342 -23.249 14.191 43.196 1.00 0.00 TIP3 H +ATOM 40292 H2 TIP3 5342 -23.129 15.724 43.130 1.00 0.00 TIP3 H +ATOM 40293 OH2 TIP3 5343 -37.238 -0.913 55.284 1.00 0.00 TIP3 O +ATOM 40294 H1 TIP3 5343 -37.864 -1.549 55.709 1.00 0.00 TIP3 H +ATOM 40295 H2 TIP3 5343 -36.440 -1.070 55.832 1.00 0.00 TIP3 H +ATOM 40296 OH2 TIP3 5344 -35.372 -1.554 57.112 1.00 0.00 TIP3 O +ATOM 40297 H1 TIP3 5344 -34.513 -1.935 56.865 1.00 0.00 TIP3 H +ATOM 40298 H2 TIP3 5344 -35.830 -2.344 57.443 1.00 0.00 TIP3 H +ATOM 40299 OH2 TIP3 5345 -36.844 15.144 39.633 1.00 0.00 TIP3 O +ATOM 40300 H1 TIP3 5345 -37.079 15.462 40.518 1.00 0.00 TIP3 H +ATOM 40301 H2 TIP3 5345 -36.023 14.649 39.811 1.00 0.00 TIP3 H +ATOM 40302 OH2 TIP3 5346 -27.018 -2.306 57.212 1.00 0.00 TIP3 O +ATOM 40303 H1 TIP3 5346 -26.945 -2.762 58.068 1.00 0.00 TIP3 H +ATOM 40304 H2 TIP3 5346 -26.076 -2.301 56.925 1.00 0.00 TIP3 H +ATOM 40305 OH2 TIP3 5347 -23.793 13.750 55.815 1.00 0.00 TIP3 O +ATOM 40306 H1 TIP3 5347 -24.597 13.646 55.258 1.00 0.00 TIP3 H +ATOM 40307 H2 TIP3 5347 -23.895 14.699 56.051 1.00 0.00 TIP3 H +ATOM 40308 OH2 TIP3 5348 -9.891 7.178 45.972 1.00 0.00 TIP3 O +ATOM 40309 H1 TIP3 5348 -9.473 8.075 46.074 1.00 0.00 TIP3 H +ATOM 40310 H2 TIP3 5348 -10.229 7.286 45.087 1.00 0.00 TIP3 H +ATOM 40311 OH2 TIP3 5349 -10.539 6.928 49.334 1.00 0.00 TIP3 O +ATOM 40312 H1 TIP3 5349 -10.521 6.260 50.042 1.00 0.00 TIP3 H +ATOM 40313 H2 TIP3 5349 -10.770 6.385 48.559 1.00 0.00 TIP3 H +ATOM 40314 OH2 TIP3 5350 -18.080 6.608 50.819 1.00 0.00 TIP3 O +ATOM 40315 H1 TIP3 5350 -18.096 5.901 51.497 1.00 0.00 TIP3 H +ATOM 40316 H2 TIP3 5350 -17.377 7.145 51.196 1.00 0.00 TIP3 H +ATOM 40317 OH2 TIP3 5351 -6.147 10.068 47.979 1.00 0.00 TIP3 O +ATOM 40318 H1 TIP3 5351 -6.797 9.531 47.460 1.00 0.00 TIP3 H +ATOM 40319 H2 TIP3 5351 -6.661 10.866 48.128 1.00 0.00 TIP3 H +ATOM 40320 OH2 TIP3 5352 -17.361 11.256 49.344 1.00 0.00 TIP3 O +ATOM 40321 H1 TIP3 5352 -17.679 10.402 48.996 1.00 0.00 TIP3 H +ATOM 40322 H2 TIP3 5352 -16.395 11.217 49.348 1.00 0.00 TIP3 H +ATOM 40323 OH2 TIP3 5353 -20.588 4.555 44.877 1.00 0.00 TIP3 O +ATOM 40324 H1 TIP3 5353 -21.021 5.423 44.799 1.00 0.00 TIP3 H +ATOM 40325 H2 TIP3 5353 -21.129 4.015 44.279 1.00 0.00 TIP3 H +ATOM 40326 OH2 TIP3 5354 -19.840 6.807 47.075 1.00 0.00 TIP3 O +ATOM 40327 H1 TIP3 5354 -19.603 5.930 47.447 1.00 0.00 TIP3 H +ATOM 40328 H2 TIP3 5354 -19.218 6.910 46.341 1.00 0.00 TIP3 H +ATOM 40329 OH2 TIP3 5355 -9.685 14.983 47.829 1.00 0.00 TIP3 O +ATOM 40330 H1 TIP3 5355 -9.025 14.310 47.529 1.00 0.00 TIP3 H +ATOM 40331 H2 TIP3 5355 -9.911 14.646 48.699 1.00 0.00 TIP3 H +ATOM 40332 OH2 TIP3 5356 -12.108 9.280 49.819 1.00 0.00 TIP3 O +ATOM 40333 H1 TIP3 5356 -11.757 8.676 49.135 1.00 0.00 TIP3 H +ATOM 40334 H2 TIP3 5356 -11.283 9.464 50.302 1.00 0.00 TIP3 H +ATOM 40335 OH2 TIP3 5357 -3.512 0.963 50.492 1.00 0.00 TIP3 O +ATOM 40336 H1 TIP3 5357 -3.339 1.564 51.249 1.00 0.00 TIP3 H +ATOM 40337 H2 TIP3 5357 -2.956 1.394 49.817 1.00 0.00 TIP3 H +ATOM 40338 OH2 TIP3 5358 -8.939 3.796 50.109 1.00 0.00 TIP3 O +ATOM 40339 H1 TIP3 5358 -8.755 2.839 50.170 1.00 0.00 TIP3 H +ATOM 40340 H2 TIP3 5358 -9.008 3.878 49.135 1.00 0.00 TIP3 H +ATOM 40341 OH2 TIP3 5359 -15.855 1.859 47.321 1.00 0.00 TIP3 O +ATOM 40342 H1 TIP3 5359 -15.739 2.697 46.836 1.00 0.00 TIP3 H +ATOM 40343 H2 TIP3 5359 -16.225 1.285 46.615 1.00 0.00 TIP3 H +ATOM 40344 OH2 TIP3 5360 -8.085 1.905 45.687 1.00 0.00 TIP3 O +ATOM 40345 H1 TIP3 5360 -7.448 1.644 46.392 1.00 0.00 TIP3 H +ATOM 40346 H2 TIP3 5360 -7.545 2.579 45.242 1.00 0.00 TIP3 H +ATOM 40347 OH2 TIP3 5361 -19.188 4.304 48.063 1.00 0.00 TIP3 O +ATOM 40348 H1 TIP3 5361 -18.549 3.744 48.525 1.00 0.00 TIP3 H +ATOM 40349 H2 TIP3 5361 -19.097 3.952 47.157 1.00 0.00 TIP3 H +ATOM 40350 OH2 TIP3 5362 -14.075 5.798 47.455 1.00 0.00 TIP3 O +ATOM 40351 H1 TIP3 5362 -13.352 5.223 47.773 1.00 0.00 TIP3 H +ATOM 40352 H2 TIP3 5362 -14.548 5.160 46.886 1.00 0.00 TIP3 H +ATOM 40353 OH2 TIP3 5363 -3.110 2.347 52.784 1.00 0.00 TIP3 O +ATOM 40354 H1 TIP3 5363 -3.682 3.139 52.651 1.00 0.00 TIP3 H +ATOM 40355 H2 TIP3 5363 -3.080 2.314 53.751 1.00 0.00 TIP3 H +ATOM 40356 OH2 TIP3 5364 -16.913 0.753 51.364 1.00 0.00 TIP3 O +ATOM 40357 H1 TIP3 5364 -17.181 1.337 50.619 1.00 0.00 TIP3 H +ATOM 40358 H2 TIP3 5364 -17.592 0.989 52.043 1.00 0.00 TIP3 H +ATOM 40359 OH2 TIP3 5365 -10.450 10.524 44.417 1.00 0.00 TIP3 O +ATOM 40360 H1 TIP3 5365 -9.707 10.038 44.053 1.00 0.00 TIP3 H +ATOM 40361 H2 TIP3 5365 -10.023 11.283 44.867 1.00 0.00 TIP3 H +ATOM 40362 OH2 TIP3 5366 -14.361 8.433 51.611 1.00 0.00 TIP3 O +ATOM 40363 H1 TIP3 5366 -14.993 9.052 52.045 1.00 0.00 TIP3 H +ATOM 40364 H2 TIP3 5366 -13.603 9.002 51.398 1.00 0.00 TIP3 H +ATOM 40365 OH2 TIP3 5367 -6.287 1.292 47.693 1.00 0.00 TIP3 O +ATOM 40366 H1 TIP3 5367 -6.482 0.569 48.293 1.00 0.00 TIP3 H +ATOM 40367 H2 TIP3 5367 -5.631 1.794 48.215 1.00 0.00 TIP3 H +ATOM 40368 OH2 TIP3 5368 -17.308 2.574 49.424 1.00 0.00 TIP3 O +ATOM 40369 H1 TIP3 5368 -16.731 3.299 49.745 1.00 0.00 TIP3 H +ATOM 40370 H2 TIP3 5368 -16.803 2.253 48.630 1.00 0.00 TIP3 H +ATOM 40371 OH2 TIP3 5369 -15.972 10.411 52.300 1.00 0.00 TIP3 O +ATOM 40372 H1 TIP3 5369 -16.005 11.383 52.153 1.00 0.00 TIP3 H +ATOM 40373 H2 TIP3 5369 -16.792 10.315 52.867 1.00 0.00 TIP3 H +ATOM 40374 OH2 TIP3 5370 -19.881 9.988 43.152 1.00 0.00 TIP3 O +ATOM 40375 H1 TIP3 5370 -20.111 10.401 42.299 1.00 0.00 TIP3 H +ATOM 40376 H2 TIP3 5370 -19.788 10.772 43.730 1.00 0.00 TIP3 H +ATOM 40377 OH2 TIP3 5371 -6.306 11.787 50.126 1.00 0.00 TIP3 O +ATOM 40378 H1 TIP3 5371 -7.254 12.030 50.127 1.00 0.00 TIP3 H +ATOM 40379 H2 TIP3 5371 -5.922 12.594 49.727 1.00 0.00 TIP3 H +ATOM 40380 OH2 TIP3 5372 -5.957 -0.022 51.341 1.00 0.00 TIP3 O +ATOM 40381 H1 TIP3 5372 -6.666 0.634 51.275 1.00 0.00 TIP3 H +ATOM 40382 H2 TIP3 5372 -5.224 0.419 50.861 1.00 0.00 TIP3 H +ATOM 40383 OH2 TIP3 5373 -13.040 -1.900 48.793 1.00 0.00 TIP3 O +ATOM 40384 H1 TIP3 5373 -13.176 -2.867 48.741 1.00 0.00 TIP3 H +ATOM 40385 H2 TIP3 5373 -13.901 -1.604 49.153 1.00 0.00 TIP3 H +ATOM 40386 OH2 TIP3 5374 -7.981 13.449 46.563 1.00 0.00 TIP3 O +ATOM 40387 H1 TIP3 5374 -7.582 12.741 46.020 1.00 0.00 TIP3 H +ATOM 40388 H2 TIP3 5374 -7.492 14.216 46.202 1.00 0.00 TIP3 H +ATOM 40389 OH2 TIP3 5375 -6.596 11.605 44.982 1.00 0.00 TIP3 O +ATOM 40390 H1 TIP3 5375 -7.026 10.920 44.442 1.00 0.00 TIP3 H +ATOM 40391 H2 TIP3 5375 -6.686 11.090 45.808 1.00 0.00 TIP3 H +ATOM 40392 OH2 TIP3 5376 -5.208 10.015 53.608 1.00 0.00 TIP3 O +ATOM 40393 H1 TIP3 5376 -5.001 9.315 52.950 1.00 0.00 TIP3 H +ATOM 40394 H2 TIP3 5376 -4.952 10.815 53.103 1.00 0.00 TIP3 H +ATOM 40395 OH2 TIP3 5377 -10.759 6.794 43.202 1.00 0.00 TIP3 O +ATOM 40396 H1 TIP3 5377 -11.269 7.618 43.009 1.00 0.00 TIP3 H +ATOM 40397 H2 TIP3 5377 -9.924 6.998 42.732 1.00 0.00 TIP3 H +ATOM 40398 OH2 TIP3 5378 -10.630 5.416 40.402 1.00 0.00 TIP3 O +ATOM 40399 H1 TIP3 5378 -9.847 5.495 40.983 1.00 0.00 TIP3 H +ATOM 40400 H2 TIP3 5378 -10.274 4.771 39.771 1.00 0.00 TIP3 H +ATOM 40401 OH2 TIP3 5379 -3.272 6.325 51.678 1.00 0.00 TIP3 O +ATOM 40402 H1 TIP3 5379 -3.929 7.040 51.632 1.00 0.00 TIP3 H +ATOM 40403 H2 TIP3 5379 -2.776 6.513 50.851 1.00 0.00 TIP3 H +ATOM 40404 OH2 TIP3 5380 -7.231 7.076 44.161 1.00 0.00 TIP3 O +ATOM 40405 H1 TIP3 5380 -7.858 7.449 44.806 1.00 0.00 TIP3 H +ATOM 40406 H2 TIP3 5380 -6.836 6.384 44.739 1.00 0.00 TIP3 H +ATOM 40407 OH2 TIP3 5381 -7.097 5.579 53.044 1.00 0.00 TIP3 O +ATOM 40408 H1 TIP3 5381 -7.325 5.942 53.918 1.00 0.00 TIP3 H +ATOM 40409 H2 TIP3 5381 -7.980 5.581 52.632 1.00 0.00 TIP3 H +ATOM 40410 OH2 TIP3 5382 -15.661 7.748 46.206 1.00 0.00 TIP3 O +ATOM 40411 H1 TIP3 5382 -15.971 7.372 45.352 1.00 0.00 TIP3 H +ATOM 40412 H2 TIP3 5382 -15.017 7.061 46.502 1.00 0.00 TIP3 H +ATOM 40413 OH2 TIP3 5383 -14.321 11.071 48.863 1.00 0.00 TIP3 O +ATOM 40414 H1 TIP3 5383 -14.185 10.771 47.944 1.00 0.00 TIP3 H +ATOM 40415 H2 TIP3 5383 -13.449 10.868 49.259 1.00 0.00 TIP3 H +ATOM 40416 OH2 TIP3 5384 -15.318 6.601 49.816 1.00 0.00 TIP3 O +ATOM 40417 H1 TIP3 5384 -14.716 6.487 49.042 1.00 0.00 TIP3 H +ATOM 40418 H2 TIP3 5384 -14.771 7.047 50.495 1.00 0.00 TIP3 H +ATOM 40419 OH2 TIP3 5385 -8.857 12.085 50.539 1.00 0.00 TIP3 O +ATOM 40420 H1 TIP3 5385 -9.149 12.794 51.147 1.00 0.00 TIP3 H +ATOM 40421 H2 TIP3 5385 -9.171 11.285 51.014 1.00 0.00 TIP3 H +ATOM 40422 OH2 TIP3 5386 -14.369 10.904 54.537 1.00 0.00 TIP3 O +ATOM 40423 H1 TIP3 5386 -14.759 11.660 55.044 1.00 0.00 TIP3 H +ATOM 40424 H2 TIP3 5386 -15.037 10.748 53.839 1.00 0.00 TIP3 H +ATOM 40425 OH2 TIP3 5387 -8.314 6.293 41.870 1.00 0.00 TIP3 O +ATOM 40426 H1 TIP3 5387 -7.793 6.475 42.699 1.00 0.00 TIP3 H +ATOM 40427 H2 TIP3 5387 -7.832 6.824 41.190 1.00 0.00 TIP3 H +ATOM 40428 OH2 TIP3 5388 -17.378 7.158 53.580 1.00 0.00 TIP3 O +ATOM 40429 H1 TIP3 5388 -17.325 7.730 54.371 1.00 0.00 TIP3 H +ATOM 40430 H2 TIP3 5388 -18.347 7.110 53.506 1.00 0.00 TIP3 H +ATOM 40431 OH2 TIP3 5389 -10.573 13.127 45.378 1.00 0.00 TIP3 O +ATOM 40432 H1 TIP3 5389 -10.242 13.363 46.247 1.00 0.00 TIP3 H +ATOM 40433 H2 TIP3 5389 -11.197 13.822 45.163 1.00 0.00 TIP3 H +ATOM 40434 OH2 TIP3 5390 -16.048 12.901 55.309 1.00 0.00 TIP3 O +ATOM 40435 H1 TIP3 5390 -16.133 12.898 54.344 1.00 0.00 TIP3 H +ATOM 40436 H2 TIP3 5390 -16.992 12.821 55.559 1.00 0.00 TIP3 H +ATOM 40437 OH2 TIP3 5391 -4.626 -1.990 41.811 1.00 0.00 TIP3 O +ATOM 40438 H1 TIP3 5391 -5.556 -1.850 42.090 1.00 0.00 TIP3 H +ATOM 40439 H2 TIP3 5391 -4.392 -1.122 41.433 1.00 0.00 TIP3 H +ATOM 40440 OH2 TIP3 5392 -16.594 6.703 43.703 1.00 0.00 TIP3 O +ATOM 40441 H1 TIP3 5392 -16.950 7.538 43.320 1.00 0.00 TIP3 H +ATOM 40442 H2 TIP3 5392 -17.333 6.102 43.577 1.00 0.00 TIP3 H +ATOM 40443 OH2 TIP3 5393 -3.508 12.375 40.260 1.00 0.00 TIP3 O +ATOM 40444 H1 TIP3 5393 -3.368 13.334 40.359 1.00 0.00 TIP3 H +ATOM 40445 H2 TIP3 5393 -2.580 12.115 40.147 1.00 0.00 TIP3 H +ATOM 40446 OH2 TIP3 5394 -20.500 9.202 52.726 1.00 0.00 TIP3 O +ATOM 40447 H1 TIP3 5394 -20.993 9.150 51.884 1.00 0.00 TIP3 H +ATOM 40448 H2 TIP3 5394 -20.500 8.248 52.949 1.00 0.00 TIP3 H +ATOM 40449 OH2 TIP3 5395 -20.750 11.909 49.489 1.00 0.00 TIP3 O +ATOM 40450 H1 TIP3 5395 -19.790 11.866 49.429 1.00 0.00 TIP3 H +ATOM 40451 H2 TIP3 5395 -20.874 12.752 49.946 1.00 0.00 TIP3 H +ATOM 40452 OH2 TIP3 5396 -2.580 12.647 55.140 1.00 0.00 TIP3 O +ATOM 40453 H1 TIP3 5396 -2.696 11.687 55.133 1.00 0.00 TIP3 H +ATOM 40454 H2 TIP3 5396 -3.452 12.903 55.516 1.00 0.00 TIP3 H +ATOM 40455 OH2 TIP3 5397 -11.613 12.154 54.039 1.00 0.00 TIP3 O +ATOM 40456 H1 TIP3 5397 -11.548 13.007 54.534 1.00 0.00 TIP3 H +ATOM 40457 H2 TIP3 5397 -12.492 11.814 54.280 1.00 0.00 TIP3 H +ATOM 40458 OH2 TIP3 5398 -11.142 15.922 43.800 1.00 0.00 TIP3 O +ATOM 40459 H1 TIP3 5398 -11.265 15.840 42.837 1.00 0.00 TIP3 H +ATOM 40460 H2 TIP3 5398 -11.154 16.884 43.959 1.00 0.00 TIP3 H +ATOM 40461 OH2 TIP3 5399 -17.501 14.785 45.636 1.00 0.00 TIP3 O +ATOM 40462 H1 TIP3 5399 -17.354 14.391 46.527 1.00 0.00 TIP3 H +ATOM 40463 H2 TIP3 5399 -18.359 14.387 45.411 1.00 0.00 TIP3 H +ATOM 40464 OH2 TIP3 5400 -8.097 15.142 40.799 1.00 0.00 TIP3 O +ATOM 40465 H1 TIP3 5400 -7.613 14.395 40.370 1.00 0.00 TIP3 H +ATOM 40466 H2 TIP3 5400 -8.057 14.897 41.745 1.00 0.00 TIP3 H +ATOM 40467 OH2 TIP3 5401 -8.406 15.084 43.573 1.00 0.00 TIP3 O +ATOM 40468 H1 TIP3 5401 -9.373 15.177 43.710 1.00 0.00 TIP3 H +ATOM 40469 H2 TIP3 5401 -8.228 14.318 44.137 1.00 0.00 TIP3 H +ATOM 40470 OH2 TIP3 5402 -5.128 4.102 55.400 1.00 0.00 TIP3 O +ATOM 40471 H1 TIP3 5402 -5.916 4.546 55.024 1.00 0.00 TIP3 H +ATOM 40472 H2 TIP3 5402 -5.455 3.188 55.392 1.00 0.00 TIP3 H +ATOM 40473 OH2 TIP3 5403 -18.230 10.491 53.603 1.00 0.00 TIP3 O +ATOM 40474 H1 TIP3 5403 -18.076 10.185 54.525 1.00 0.00 TIP3 H +ATOM 40475 H2 TIP3 5403 -19.130 10.140 53.424 1.00 0.00 TIP3 H +ATOM 40476 OH2 TIP3 5404 -15.584 -0.981 49.570 1.00 0.00 TIP3 O +ATOM 40477 H1 TIP3 5404 -16.480 -1.130 49.197 1.00 0.00 TIP3 H +ATOM 40478 H2 TIP3 5404 -15.744 -0.173 50.084 1.00 0.00 TIP3 H +ATOM 40479 OH2 TIP3 5405 -10.924 -1.410 52.899 1.00 0.00 TIP3 O +ATOM 40480 H1 TIP3 5405 -10.543 -1.708 53.734 1.00 0.00 TIP3 H +ATOM 40481 H2 TIP3 5405 -11.900 -1.392 53.052 1.00 0.00 TIP3 H +ATOM 40482 OH2 TIP3 5406 -7.721 2.250 53.484 1.00 0.00 TIP3 O +ATOM 40483 H1 TIP3 5406 -8.106 2.149 54.392 1.00 0.00 TIP3 H +ATOM 40484 H2 TIP3 5406 -7.696 3.228 53.535 1.00 0.00 TIP3 H +ATOM 40485 OH2 TIP3 5407 -6.853 7.360 39.832 1.00 0.00 TIP3 O +ATOM 40486 H1 TIP3 5407 -6.926 7.181 38.867 1.00 0.00 TIP3 H +ATOM 40487 H2 TIP3 5407 -6.022 7.851 39.825 1.00 0.00 TIP3 H +ATOM 40488 OH2 TIP3 5408 -11.321 1.297 40.271 1.00 0.00 TIP3 O +ATOM 40489 H1 TIP3 5408 -11.602 1.129 41.184 1.00 0.00 TIP3 H +ATOM 40490 H2 TIP3 5408 -11.611 0.439 39.905 1.00 0.00 TIP3 H +ATOM 40491 OH2 TIP3 5409 -15.507 4.013 50.899 1.00 0.00 TIP3 O +ATOM 40492 H1 TIP3 5409 -16.266 3.979 51.513 1.00 0.00 TIP3 H +ATOM 40493 H2 TIP3 5409 -15.583 4.888 50.475 1.00 0.00 TIP3 H +ATOM 40494 OH2 TIP3 5410 -15.517 4.065 45.682 1.00 0.00 TIP3 O +ATOM 40495 H1 TIP3 5410 -16.469 3.835 45.609 1.00 0.00 TIP3 H +ATOM 40496 H2 TIP3 5410 -15.177 3.743 44.821 1.00 0.00 TIP3 H +ATOM 40497 OH2 TIP3 5411 -10.073 4.531 44.356 1.00 0.00 TIP3 O +ATOM 40498 H1 TIP3 5411 -10.294 5.460 44.135 1.00 0.00 TIP3 H +ATOM 40499 H2 TIP3 5411 -9.223 4.408 43.893 1.00 0.00 TIP3 H +ATOM 40500 OH2 TIP3 5412 -11.066 4.874 56.002 1.00 0.00 TIP3 O +ATOM 40501 H1 TIP3 5412 -11.454 3.993 56.208 1.00 0.00 TIP3 H +ATOM 40502 H2 TIP3 5412 -10.111 4.726 56.192 1.00 0.00 TIP3 H +ATOM 40503 OH2 TIP3 5413 -9.081 4.014 47.379 1.00 0.00 TIP3 O +ATOM 40504 H1 TIP3 5413 -9.173 4.671 46.669 1.00 0.00 TIP3 H +ATOM 40505 H2 TIP3 5413 -8.864 3.233 46.852 1.00 0.00 TIP3 H +ATOM 40506 OH2 TIP3 5414 -17.884 4.167 52.474 1.00 0.00 TIP3 O +ATOM 40507 H1 TIP3 5414 -17.743 4.591 53.337 1.00 0.00 TIP3 H +ATOM 40508 H2 TIP3 5414 -18.334 3.344 52.732 1.00 0.00 TIP3 H +ATOM 40509 OH2 TIP3 5415 -14.495 1.681 39.417 1.00 0.00 TIP3 O +ATOM 40510 H1 TIP3 5415 -14.990 1.191 40.112 1.00 0.00 TIP3 H +ATOM 40511 H2 TIP3 5415 -15.207 2.049 38.872 1.00 0.00 TIP3 H +ATOM 40512 OH2 TIP3 5416 -21.195 1.330 46.581 1.00 0.00 TIP3 O +ATOM 40513 H1 TIP3 5416 -20.489 1.248 47.253 1.00 0.00 TIP3 H +ATOM 40514 H2 TIP3 5416 -20.765 1.062 45.737 1.00 0.00 TIP3 H +ATOM 40515 OH2 TIP3 5417 -19.937 2.029 41.836 1.00 0.00 TIP3 O +ATOM 40516 H1 TIP3 5417 -19.412 2.624 41.274 1.00 0.00 TIP3 H +ATOM 40517 H2 TIP3 5417 -20.643 2.635 42.157 1.00 0.00 TIP3 H +ATOM 40518 OH2 TIP3 5418 -9.823 5.664 51.823 1.00 0.00 TIP3 O +ATOM 40519 H1 TIP3 5418 -9.391 4.984 51.254 1.00 0.00 TIP3 H +ATOM 40520 H2 TIP3 5418 -10.253 5.119 52.512 1.00 0.00 TIP3 H +ATOM 40521 OH2 TIP3 5419 -12.965 1.717 46.702 1.00 0.00 TIP3 O +ATOM 40522 H1 TIP3 5419 -13.895 1.634 46.993 1.00 0.00 TIP3 H +ATOM 40523 H2 TIP3 5419 -12.484 1.458 47.504 1.00 0.00 TIP3 H +ATOM 40524 OH2 TIP3 5420 -18.174 3.176 45.600 1.00 0.00 TIP3 O +ATOM 40525 H1 TIP3 5420 -19.037 3.394 45.191 1.00 0.00 TIP3 H +ATOM 40526 H2 TIP3 5420 -17.921 2.349 45.153 1.00 0.00 TIP3 H +ATOM 40527 OH2 TIP3 5421 -14.641 3.196 43.248 1.00 0.00 TIP3 O +ATOM 40528 H1 TIP3 5421 -13.668 3.163 43.366 1.00 0.00 TIP3 H +ATOM 40529 H2 TIP3 5421 -14.891 3.794 42.520 1.00 0.00 TIP3 H +ATOM 40530 OH2 TIP3 5422 -8.556 0.937 49.915 1.00 0.00 TIP3 O +ATOM 40531 H1 TIP3 5422 -9.225 0.927 50.637 1.00 0.00 TIP3 H +ATOM 40532 H2 TIP3 5422 -9.066 0.605 49.162 1.00 0.00 TIP3 H +ATOM 40533 OH2 TIP3 5423 -15.721 4.414 40.814 1.00 0.00 TIP3 O +ATOM 40534 H1 TIP3 5423 -16.340 4.034 40.160 1.00 0.00 TIP3 H +ATOM 40535 H2 TIP3 5423 -14.991 4.624 40.216 1.00 0.00 TIP3 H +ATOM 40536 OH2 TIP3 5424 -5.384 16.520 56.253 1.00 0.00 TIP3 O +ATOM 40537 H1 TIP3 5424 -5.099 16.870 55.386 1.00 0.00 TIP3 H +ATOM 40538 H2 TIP3 5424 -4.669 16.843 56.824 1.00 0.00 TIP3 H +ATOM 40539 OH2 TIP3 5425 -17.753 9.035 55.819 1.00 0.00 TIP3 O +ATOM 40540 H1 TIP3 5425 -17.027 9.222 56.430 1.00 0.00 TIP3 H +ATOM 40541 H2 TIP3 5425 -18.494 9.034 56.457 1.00 0.00 TIP3 H +ATOM 40542 OH2 TIP3 5426 -11.745 4.391 48.612 1.00 0.00 TIP3 O +ATOM 40543 H1 TIP3 5426 -11.061 3.915 48.116 1.00 0.00 TIP3 H +ATOM 40544 H2 TIP3 5426 -11.857 3.841 49.396 1.00 0.00 TIP3 H +ATOM 40545 OH2 TIP3 5427 -16.713 0.553 45.043 1.00 0.00 TIP3 O +ATOM 40546 H1 TIP3 5427 -17.090 -0.349 45.073 1.00 0.00 TIP3 H +ATOM 40547 H2 TIP3 5427 -15.908 0.426 44.524 1.00 0.00 TIP3 H +ATOM 40548 OH2 TIP3 5428 -13.109 2.707 51.008 1.00 0.00 TIP3 O +ATOM 40549 H1 TIP3 5428 -13.905 3.271 51.082 1.00 0.00 TIP3 H +ATOM 40550 H2 TIP3 5428 -12.523 3.085 51.690 1.00 0.00 TIP3 H +ATOM 40551 OH2 TIP3 5429 -12.450 8.819 42.723 1.00 0.00 TIP3 O +ATOM 40552 H1 TIP3 5429 -13.325 8.528 42.397 1.00 0.00 TIP3 H +ATOM 40553 H2 TIP3 5429 -12.659 9.156 43.623 1.00 0.00 TIP3 H +ATOM 40554 OH2 TIP3 5430 -5.205 8.279 51.549 1.00 0.00 TIP3 O +ATOM 40555 H1 TIP3 5430 -4.656 8.646 50.813 1.00 0.00 TIP3 H +ATOM 40556 H2 TIP3 5430 -6.014 7.959 51.123 1.00 0.00 TIP3 H +ATOM 40557 OH2 TIP3 5431 -8.659 1.737 40.915 1.00 0.00 TIP3 O +ATOM 40558 H1 TIP3 5431 -9.598 1.920 40.740 1.00 0.00 TIP3 H +ATOM 40559 H2 TIP3 5431 -8.300 2.591 41.256 1.00 0.00 TIP3 H +ATOM 40560 OH2 TIP3 5432 -10.974 9.260 53.930 1.00 0.00 TIP3 O +ATOM 40561 H1 TIP3 5432 -11.273 8.783 54.714 1.00 0.00 TIP3 H +ATOM 40562 H2 TIP3 5432 -11.252 10.171 54.099 1.00 0.00 TIP3 H +ATOM 40563 OH2 TIP3 5433 -7.965 3.742 42.462 1.00 0.00 TIP3 O +ATOM 40564 H1 TIP3 5433 -7.125 3.574 42.956 1.00 0.00 TIP3 H +ATOM 40565 H2 TIP3 5433 -7.754 4.559 41.980 1.00 0.00 TIP3 H +ATOM 40566 OH2 TIP3 5434 -17.463 8.198 48.347 1.00 0.00 TIP3 O +ATOM 40567 H1 TIP3 5434 -16.864 8.089 47.578 1.00 0.00 TIP3 H +ATOM 40568 H2 TIP3 5434 -17.423 7.337 48.818 1.00 0.00 TIP3 H +ATOM 40569 OH2 TIP3 5435 -10.429 10.415 41.634 1.00 0.00 TIP3 O +ATOM 40570 H1 TIP3 5435 -10.692 11.219 42.134 1.00 0.00 TIP3 H +ATOM 40571 H2 TIP3 5435 -11.083 9.795 42.017 1.00 0.00 TIP3 H +ATOM 40572 OH2 TIP3 5436 -20.365 6.730 53.788 1.00 0.00 TIP3 O +ATOM 40573 H1 TIP3 5436 -20.228 6.288 54.644 1.00 0.00 TIP3 H +ATOM 40574 H2 TIP3 5436 -21.005 6.155 53.320 1.00 0.00 TIP3 H +ATOM 40575 OH2 TIP3 5437 -13.348 6.355 55.906 1.00 0.00 TIP3 O +ATOM 40576 H1 TIP3 5437 -13.689 5.940 55.096 1.00 0.00 TIP3 H +ATOM 40577 H2 TIP3 5437 -12.456 5.933 55.941 1.00 0.00 TIP3 H +ATOM 40578 OH2 TIP3 5438 -8.680 11.613 53.927 1.00 0.00 TIP3 O +ATOM 40579 H1 TIP3 5438 -9.591 11.852 53.688 1.00 0.00 TIP3 H +ATOM 40580 H2 TIP3 5438 -8.699 11.937 54.857 1.00 0.00 TIP3 H +ATOM 40581 OH2 TIP3 5439 -3.021 3.790 42.305 1.00 0.00 TIP3 O +ATOM 40582 H1 TIP3 5439 -3.581 3.557 41.544 1.00 0.00 TIP3 H +ATOM 40583 H2 TIP3 5439 -2.898 4.745 42.124 1.00 0.00 TIP3 H +ATOM 40584 OH2 TIP3 5440 -3.001 9.702 55.125 1.00 0.00 TIP3 O +ATOM 40585 H1 TIP3 5440 -3.905 9.892 54.774 1.00 0.00 TIP3 H +ATOM 40586 H2 TIP3 5440 -2.482 9.623 54.287 1.00 0.00 TIP3 H +ATOM 40587 OH2 TIP3 5441 -4.756 12.658 42.660 1.00 0.00 TIP3 O +ATOM 40588 H1 TIP3 5441 -5.155 11.854 43.013 1.00 0.00 TIP3 H +ATOM 40589 H2 TIP3 5441 -4.454 12.437 41.760 1.00 0.00 TIP3 H +ATOM 40590 OH2 TIP3 5442 -7.623 7.061 50.041 1.00 0.00 TIP3 O +ATOM 40591 H1 TIP3 5442 -8.518 7.019 49.666 1.00 0.00 TIP3 H +ATOM 40592 H2 TIP3 5442 -7.172 6.435 49.405 1.00 0.00 TIP3 H +ATOM 40593 OH2 TIP3 5443 -15.005 11.856 46.012 1.00 0.00 TIP3 O +ATOM 40594 H1 TIP3 5443 -14.476 12.609 45.692 1.00 0.00 TIP3 H +ATOM 40595 H2 TIP3 5443 -15.828 12.033 45.530 1.00 0.00 TIP3 H +ATOM 40596 OH2 TIP3 5444 -19.187 6.636 40.474 1.00 0.00 TIP3 O +ATOM 40597 H1 TIP3 5444 -18.635 7.311 40.900 1.00 0.00 TIP3 H +ATOM 40598 H2 TIP3 5444 -20.094 6.927 40.697 1.00 0.00 TIP3 H +ATOM 40599 OH2 TIP3 5445 -13.659 9.453 45.361 1.00 0.00 TIP3 O +ATOM 40600 H1 TIP3 5445 -13.881 10.387 45.493 1.00 0.00 TIP3 H +ATOM 40601 H2 TIP3 5445 -14.339 8.986 45.871 1.00 0.00 TIP3 H +ATOM 40602 OH2 TIP3 5446 -13.140 13.632 51.813 1.00 0.00 TIP3 O +ATOM 40603 H1 TIP3 5446 -12.653 14.425 51.531 1.00 0.00 TIP3 H +ATOM 40604 H2 TIP3 5446 -12.527 13.312 52.500 1.00 0.00 TIP3 H +ATOM 40605 OH2 TIP3 5447 -14.897 14.463 44.902 1.00 0.00 TIP3 O +ATOM 40606 H1 TIP3 5447 -15.856 14.590 45.093 1.00 0.00 TIP3 H +ATOM 40607 H2 TIP3 5447 -14.518 15.292 45.247 1.00 0.00 TIP3 H +ATOM 40608 OH2 TIP3 5448 -9.571 9.618 51.443 1.00 0.00 TIP3 O +ATOM 40609 H1 TIP3 5448 -9.944 9.526 52.349 1.00 0.00 TIP3 H +ATOM 40610 H2 TIP3 5448 -9.106 8.774 51.355 1.00 0.00 TIP3 H +ATOM 40611 OH2 TIP3 5449 -7.255 10.776 40.523 1.00 0.00 TIP3 O +ATOM 40612 H1 TIP3 5449 -6.953 10.295 41.320 1.00 0.00 TIP3 H +ATOM 40613 H2 TIP3 5449 -8.200 10.562 40.606 1.00 0.00 TIP3 H +ATOM 40614 OH2 TIP3 5450 -6.726 14.242 53.903 1.00 0.00 TIP3 O +ATOM 40615 H1 TIP3 5450 -7.483 13.795 53.481 1.00 0.00 TIP3 H +ATOM 40616 H2 TIP3 5450 -6.585 14.951 53.241 1.00 0.00 TIP3 H +ATOM 40617 OH2 TIP3 5451 -2.790 15.084 40.787 1.00 0.00 TIP3 O +ATOM 40618 H1 TIP3 5451 -2.126 15.760 40.565 1.00 0.00 TIP3 H +ATOM 40619 H2 TIP3 5451 -3.507 15.684 41.095 1.00 0.00 TIP3 H +ATOM 40620 OH2 TIP3 5452 -18.677 1.492 53.338 1.00 0.00 TIP3 O +ATOM 40621 H1 TIP3 5452 -19.581 1.868 53.318 1.00 0.00 TIP3 H +ATOM 40622 H2 TIP3 5452 -18.850 0.618 53.722 1.00 0.00 TIP3 H +ATOM 40623 OH2 TIP3 5453 -6.458 9.322 42.698 1.00 0.00 TIP3 O +ATOM 40624 H1 TIP3 5453 -6.784 8.629 43.317 1.00 0.00 TIP3 H +ATOM 40625 H2 TIP3 5453 -5.553 9.407 43.016 1.00 0.00 TIP3 H +ATOM 40626 OH2 TIP3 5454 -19.103 13.226 51.719 1.00 0.00 TIP3 O +ATOM 40627 H1 TIP3 5454 -18.796 12.314 51.779 1.00 0.00 TIP3 H +ATOM 40628 H2 TIP3 5454 -18.849 13.563 52.587 1.00 0.00 TIP3 H +ATOM 40629 OH2 TIP3 5455 -13.120 11.844 39.056 1.00 0.00 TIP3 O +ATOM 40630 H1 TIP3 5455 -13.041 11.099 38.433 1.00 0.00 TIP3 H +ATOM 40631 H2 TIP3 5455 -13.582 11.395 39.798 1.00 0.00 TIP3 H +ATOM 40632 OH2 TIP3 5456 -14.403 11.341 41.505 1.00 0.00 TIP3 O +ATOM 40633 H1 TIP3 5456 -14.043 10.844 42.246 1.00 0.00 TIP3 H +ATOM 40634 H2 TIP3 5456 -14.260 12.266 41.813 1.00 0.00 TIP3 H +ATOM 40635 OH2 TIP3 5457 -17.750 8.563 42.016 1.00 0.00 TIP3 O +ATOM 40636 H1 TIP3 5457 -18.501 8.962 42.504 1.00 0.00 TIP3 H +ATOM 40637 H2 TIP3 5457 -17.302 9.346 41.650 1.00 0.00 TIP3 H +ATOM 40638 OH2 TIP3 5458 -10.008 1.212 52.269 1.00 0.00 TIP3 O +ATOM 40639 H1 TIP3 5458 -9.242 1.366 52.858 1.00 0.00 TIP3 H +ATOM 40640 H2 TIP3 5458 -10.360 0.363 52.582 1.00 0.00 TIP3 H +ATOM 40641 OH2 TIP3 5459 -9.310 0.829 43.377 1.00 0.00 TIP3 O +ATOM 40642 H1 TIP3 5459 -8.996 1.232 42.544 1.00 0.00 TIP3 H +ATOM 40643 H2 TIP3 5459 -8.720 1.267 44.016 1.00 0.00 TIP3 H +ATOM 40644 OH2 TIP3 5460 -11.556 13.000 42.167 1.00 0.00 TIP3 O +ATOM 40645 H1 TIP3 5460 -12.378 13.519 42.255 1.00 0.00 TIP3 H +ATOM 40646 H2 TIP3 5460 -11.009 13.567 41.609 1.00 0.00 TIP3 H +ATOM 40647 OH2 TIP3 5461 -12.105 2.725 44.179 1.00 0.00 TIP3 O +ATOM 40648 H1 TIP3 5461 -11.217 3.144 44.271 1.00 0.00 TIP3 H +ATOM 40649 H2 TIP3 5461 -12.288 2.433 45.103 1.00 0.00 TIP3 H +ATOM 40650 OH2 TIP3 5462 -11.474 3.621 53.396 1.00 0.00 TIP3 O +ATOM 40651 H1 TIP3 5462 -11.356 4.144 54.212 1.00 0.00 TIP3 H +ATOM 40652 H2 TIP3 5462 -10.813 2.914 53.457 1.00 0.00 TIP3 H +ATOM 40653 OH2 TIP3 5463 -11.186 -0.392 45.054 1.00 0.00 TIP3 O +ATOM 40654 H1 TIP3 5463 -11.487 0.250 45.722 1.00 0.00 TIP3 H +ATOM 40655 H2 TIP3 5463 -10.469 0.146 44.632 1.00 0.00 TIP3 H +ATOM 40656 OH2 TIP3 5464 -14.146 14.021 42.192 1.00 0.00 TIP3 O +ATOM 40657 H1 TIP3 5464 -14.059 14.832 41.637 1.00 0.00 TIP3 H +ATOM 40658 H2 TIP3 5464 -14.421 14.390 43.061 1.00 0.00 TIP3 H +ATOM 40659 OH2 TIP3 5465 -15.500 0.768 41.756 1.00 0.00 TIP3 O +ATOM 40660 H1 TIP3 5465 -15.571 1.625 42.211 1.00 0.00 TIP3 H +ATOM 40661 H2 TIP3 5465 -14.611 0.483 42.042 1.00 0.00 TIP3 H +ATOM 40662 OH2 TIP3 5466 -5.305 1.433 54.258 1.00 0.00 TIP3 O +ATOM 40663 H1 TIP3 5466 -6.213 1.786 54.129 1.00 0.00 TIP3 H +ATOM 40664 H2 TIP3 5466 -4.996 1.470 53.337 1.00 0.00 TIP3 H +ATOM 40665 OH2 TIP3 5467 -6.773 5.250 48.422 1.00 0.00 TIP3 O +ATOM 40666 H1 TIP3 5467 -7.412 4.773 47.874 1.00 0.00 TIP3 H +ATOM 40667 H2 TIP3 5467 -6.090 4.576 48.631 1.00 0.00 TIP3 H +ATOM 40668 OH2 TIP3 5468 -17.289 11.202 40.780 1.00 0.00 TIP3 O +ATOM 40669 H1 TIP3 5468 -16.585 11.758 41.151 1.00 0.00 TIP3 H +ATOM 40670 H2 TIP3 5468 -16.762 10.697 40.128 1.00 0.00 TIP3 H +ATOM 40671 OH2 TIP3 5469 -18.937 3.855 39.921 1.00 0.00 TIP3 O +ATOM 40672 H1 TIP3 5469 -18.902 4.786 40.223 1.00 0.00 TIP3 H +ATOM 40673 H2 TIP3 5469 -19.847 3.726 39.647 1.00 0.00 TIP3 H +ATOM 40674 OH2 TIP3 5470 -5.630 14.544 49.923 1.00 0.00 TIP3 O +ATOM 40675 H1 TIP3 5470 -5.666 15.196 49.195 1.00 0.00 TIP3 H +ATOM 40676 H2 TIP3 5470 -4.656 14.554 50.056 1.00 0.00 TIP3 H +ATOM 40677 OH2 TIP3 5471 -18.131 -1.364 48.754 1.00 0.00 TIP3 O +ATOM 40678 H1 TIP3 5471 -18.254 -1.366 47.777 1.00 0.00 TIP3 H +ATOM 40679 H2 TIP3 5471 -18.565 -2.213 48.992 1.00 0.00 TIP3 H +ATOM 40680 OH2 TIP3 5472 -19.191 12.591 44.891 1.00 0.00 TIP3 O +ATOM 40681 H1 TIP3 5472 -20.040 13.043 44.795 1.00 0.00 TIP3 H +ATOM 40682 H2 TIP3 5472 -18.720 12.984 44.143 1.00 0.00 TIP3 H +ATOM 40683 OH2 TIP3 5473 -20.000 15.228 56.192 1.00 0.00 TIP3 O +ATOM 40684 H1 TIP3 5473 -19.319 15.032 56.860 1.00 0.00 TIP3 H +ATOM 40685 H2 TIP3 5473 -20.333 14.339 55.971 1.00 0.00 TIP3 H +ATOM 40686 OH2 TIP3 5474 -15.322 14.121 57.715 1.00 0.00 TIP3 O +ATOM 40687 H1 TIP3 5474 -14.520 13.693 58.046 1.00 0.00 TIP3 H +ATOM 40688 H2 TIP3 5474 -15.293 13.850 56.775 1.00 0.00 TIP3 H +ATOM 40689 OH2 TIP3 5475 -11.092 13.668 39.154 1.00 0.00 TIP3 O +ATOM 40690 H1 TIP3 5475 -11.793 13.001 39.357 1.00 0.00 TIP3 H +ATOM 40691 H2 TIP3 5475 -10.383 13.068 38.872 1.00 0.00 TIP3 H +ATOM 40692 OH2 TIP3 5476 -8.741 12.527 56.481 1.00 0.00 TIP3 O +ATOM 40693 H1 TIP3 5476 -9.113 11.664 56.768 1.00 0.00 TIP3 H +ATOM 40694 H2 TIP3 5476 -7.996 12.638 57.088 1.00 0.00 TIP3 H +ATOM 40695 OH2 TIP3 5477 -6.592 13.370 39.381 1.00 0.00 TIP3 O +ATOM 40696 H1 TIP3 5477 -6.268 12.594 39.857 1.00 0.00 TIP3 H +ATOM 40697 H2 TIP3 5477 -5.875 13.580 38.745 1.00 0.00 TIP3 H +ATOM 40698 OH2 TIP3 5478 -20.102 8.972 57.163 1.00 0.00 TIP3 O +ATOM 40699 H1 TIP3 5478 -19.910 8.065 56.865 1.00 0.00 TIP3 H +ATOM 40700 H2 TIP3 5478 -20.800 9.234 56.538 1.00 0.00 TIP3 H +ATOM 40701 OH2 TIP3 5479 -15.740 9.341 39.076 1.00 0.00 TIP3 O +ATOM 40702 H1 TIP3 5479 -15.609 8.618 39.700 1.00 0.00 TIP3 H +ATOM 40703 H2 TIP3 5479 -14.936 9.230 38.530 1.00 0.00 TIP3 H +ATOM 40704 OH2 TIP3 5480 -13.286 8.962 56.409 1.00 0.00 TIP3 O +ATOM 40705 H1 TIP3 5480 -13.621 9.318 55.556 1.00 0.00 TIP3 H +ATOM 40706 H2 TIP3 5480 -13.271 7.981 56.264 1.00 0.00 TIP3 H +ATOM 40707 OH2 TIP3 5481 -10.260 10.461 38.889 1.00 0.00 TIP3 O +ATOM 40708 H1 TIP3 5481 -10.506 10.525 39.833 1.00 0.00 TIP3 H +ATOM 40709 H2 TIP3 5481 -10.420 9.496 38.771 1.00 0.00 TIP3 H +ATOM 40710 OH2 TIP3 5482 -7.667 8.839 53.817 1.00 0.00 TIP3 O +ATOM 40711 H1 TIP3 5482 -6.846 9.363 53.943 1.00 0.00 TIP3 H +ATOM 40712 H2 TIP3 5482 -8.338 9.515 53.983 1.00 0.00 TIP3 H +ATOM 40713 OH2 TIP3 5483 -19.053 6.247 56.550 1.00 0.00 TIP3 O +ATOM 40714 H1 TIP3 5483 -18.678 5.363 56.459 1.00 0.00 TIP3 H +ATOM 40715 H2 TIP3 5483 -19.328 6.244 57.483 1.00 0.00 TIP3 H +ATOM 40716 OH2 TIP3 5484 -14.428 7.264 41.651 1.00 0.00 TIP3 O +ATOM 40717 H1 TIP3 5484 -15.150 6.835 42.143 1.00 0.00 TIP3 H +ATOM 40718 H2 TIP3 5484 -14.308 6.719 40.847 1.00 0.00 TIP3 H +ATOM 40719 OH2 TIP3 5485 -15.252 5.133 53.853 1.00 0.00 TIP3 O +ATOM 40720 H1 TIP3 5485 -15.809 5.882 54.102 1.00 0.00 TIP3 H +ATOM 40721 H2 TIP3 5485 -14.756 5.501 53.102 1.00 0.00 TIP3 H +ATOM 40722 OH2 TIP3 5486 -13.388 5.543 39.797 1.00 0.00 TIP3 O +ATOM 40723 H1 TIP3 5486 -13.611 5.534 38.839 1.00 0.00 TIP3 H +ATOM 40724 H2 TIP3 5486 -12.412 5.613 39.753 1.00 0.00 TIP3 H +ATOM 40725 OH2 TIP3 5487 -10.161 7.730 57.307 1.00 0.00 TIP3 O +ATOM 40726 H1 TIP3 5487 -9.230 7.715 57.024 1.00 0.00 TIP3 H +ATOM 40727 H2 TIP3 5487 -10.246 6.880 57.759 1.00 0.00 TIP3 H +ATOM 40728 OH2 TIP3 5488 -3.982 7.912 39.161 1.00 0.00 TIP3 O +ATOM 40729 H1 TIP3 5488 -4.266 7.524 38.308 1.00 0.00 TIP3 H +ATOM 40730 H2 TIP3 5488 -4.044 8.882 38.970 1.00 0.00 TIP3 H +ATOM 40731 OH2 TIP3 5489 -14.812 2.545 54.887 1.00 0.00 TIP3 O +ATOM 40732 H1 TIP3 5489 -14.700 1.835 54.226 1.00 0.00 TIP3 H +ATOM 40733 H2 TIP3 5489 -14.871 3.356 54.344 1.00 0.00 TIP3 H +ATOM 40734 OH2 TIP3 5490 -14.391 0.875 52.469 1.00 0.00 TIP3 O +ATOM 40735 H1 TIP3 5490 -13.898 1.368 51.772 1.00 0.00 TIP3 H +ATOM 40736 H2 TIP3 5490 -15.300 0.849 52.098 1.00 0.00 TIP3 H +ATOM 40737 OH2 TIP3 5491 -12.976 6.398 52.684 1.00 0.00 TIP3 O +ATOM 40738 H1 TIP3 5491 -12.127 6.219 52.257 1.00 0.00 TIP3 H +ATOM 40739 H2 TIP3 5491 -13.191 7.294 52.398 1.00 0.00 TIP3 H +ATOM 40740 OH2 TIP3 5492 -8.357 4.081 58.471 1.00 0.00 TIP3 O +ATOM 40741 H1 TIP3 5492 -8.428 3.374 57.796 1.00 0.00 TIP3 H +ATOM 40742 H2 TIP3 5492 -7.813 4.642 57.890 1.00 0.00 TIP3 H +ATOM 40743 OH2 TIP3 5493 -7.075 7.118 55.997 1.00 0.00 TIP3 O +ATOM 40744 H1 TIP3 5493 -7.391 7.655 55.255 1.00 0.00 TIP3 H +ATOM 40745 H2 TIP3 5493 -6.184 6.894 55.659 1.00 0.00 TIP3 H +ATOM 40746 OH2 TIP3 5494 -16.354 3.743 56.884 1.00 0.00 TIP3 O +ATOM 40747 H1 TIP3 5494 -17.131 3.197 56.661 1.00 0.00 TIP3 H +ATOM 40748 H2 TIP3 5494 -15.710 3.434 56.221 1.00 0.00 TIP3 H +ATOM 40749 OH2 TIP3 5495 -13.616 -1.686 52.832 1.00 0.00 TIP3 O +ATOM 40750 H1 TIP3 5495 -13.798 -0.721 52.729 1.00 0.00 TIP3 H +ATOM 40751 H2 TIP3 5495 -14.353 -2.047 52.305 1.00 0.00 TIP3 H +ATOM 40752 OH2 TIP3 5496 -12.378 2.668 56.521 1.00 0.00 TIP3 O +ATOM 40753 H1 TIP3 5496 -12.688 2.473 57.420 1.00 0.00 TIP3 H +ATOM 40754 H2 TIP3 5496 -13.146 2.455 55.968 1.00 0.00 TIP3 H +ATOM 40755 OH2 TIP3 5497 -9.748 1.569 55.506 1.00 0.00 TIP3 O +ATOM 40756 H1 TIP3 5497 -10.623 1.894 55.757 1.00 0.00 TIP3 H +ATOM 40757 H2 TIP3 5497 -9.385 1.201 56.332 1.00 0.00 TIP3 H +ATOM 40758 OH2 TIP3 5498 -8.056 0.447 57.496 1.00 0.00 TIP3 O +ATOM 40759 H1 TIP3 5498 -8.062 -0.522 57.555 1.00 0.00 TIP3 H +ATOM 40760 H2 TIP3 5498 -8.274 0.768 58.388 1.00 0.00 TIP3 H +ATOM 40761 OH2 TIP3 5499 -18.347 1.735 56.628 1.00 0.00 TIP3 O +ATOM 40762 H1 TIP3 5499 -18.046 1.023 56.033 1.00 0.00 TIP3 H +ATOM 40763 H2 TIP3 5499 -18.274 1.321 57.500 1.00 0.00 TIP3 H +ATOM 40764 OH2 TIP3 5500 -13.502 -2.139 55.396 1.00 0.00 TIP3 O +ATOM 40765 H1 TIP3 5500 -12.781 -2.793 55.331 1.00 0.00 TIP3 H +ATOM 40766 H2 TIP3 5500 -13.625 -1.990 54.424 1.00 0.00 TIP3 H +ATOM 40767 OH2 TIP3 5501 -13.121 -0.707 57.701 1.00 0.00 TIP3 O +ATOM 40768 H1 TIP3 5501 -13.228 -0.951 56.756 1.00 0.00 TIP3 H +ATOM 40769 H2 TIP3 5501 -13.596 0.161 57.682 1.00 0.00 TIP3 H +ATOM 40770 OH2 TIP3 5502 -13.594 16.293 40.882 1.00 0.00 TIP3 O +ATOM 40771 H1 TIP3 5502 -12.624 16.340 40.939 1.00 0.00 TIP3 H +ATOM 40772 H2 TIP3 5502 -13.720 16.847 40.100 1.00 0.00 TIP3 H +ATOM 40773 OH2 TIP3 5503 -20.074 10.834 40.349 1.00 0.00 TIP3 O +ATOM 40774 H1 TIP3 5503 -19.109 10.954 40.500 1.00 0.00 TIP3 H +ATOM 40775 H2 TIP3 5503 -20.031 10.213 39.581 1.00 0.00 TIP3 H +ATOM 40776 OH2 TIP3 5504 -21.237 16.174 45.301 1.00 0.00 TIP3 O +ATOM 40777 H1 TIP3 5504 -21.974 15.710 44.848 1.00 0.00 TIP3 H +ATOM 40778 H2 TIP3 5504 -20.971 15.547 45.994 1.00 0.00 TIP3 H +ATOM 40779 OH2 TIP3 5505 -20.429 14.375 47.190 1.00 0.00 TIP3 O +ATOM 40780 H1 TIP3 5505 -20.790 13.504 47.405 1.00 0.00 TIP3 H +ATOM 40781 H2 TIP3 5505 -20.176 14.706 48.070 1.00 0.00 TIP3 H +ATOM 40782 OH2 TIP3 5506 -3.051 15.884 50.409 1.00 0.00 TIP3 O +ATOM 40783 H1 TIP3 5506 -2.849 15.321 51.167 1.00 0.00 TIP3 H +ATOM 40784 H2 TIP3 5506 -2.334 15.615 49.820 1.00 0.00 TIP3 H +ATOM 40785 OH2 TIP3 5507 -3.345 14.725 53.098 1.00 0.00 TIP3 O +ATOM 40786 H1 TIP3 5507 -3.777 13.974 52.642 1.00 0.00 TIP3 H +ATOM 40787 H2 TIP3 5507 -2.823 14.245 53.757 1.00 0.00 TIP3 H +ATOM 40788 OH2 TIP3 5508 -4.866 10.427 57.865 1.00 0.00 TIP3 O +ATOM 40789 H1 TIP3 5508 -5.823 10.485 58.042 1.00 0.00 TIP3 H +ATOM 40790 H2 TIP3 5508 -4.516 11.303 58.110 1.00 0.00 TIP3 H +ATOM 40791 OH2 TIP3 5509 -3.451 8.821 42.962 1.00 0.00 TIP3 O +ATOM 40792 H1 TIP3 5509 -2.707 9.290 43.387 1.00 0.00 TIP3 H +ATOM 40793 H2 TIP3 5509 -3.606 8.187 43.707 1.00 0.00 TIP3 H +ATOM 40794 OH2 TIP3 5510 -2.934 7.155 44.911 1.00 0.00 TIP3 O +ATOM 40795 H1 TIP3 5510 -3.680 6.626 45.262 1.00 0.00 TIP3 H +ATOM 40796 H2 TIP3 5510 -2.406 7.066 45.733 1.00 0.00 TIP3 H +ATOM 40797 OH2 TIP3 5511 -3.548 9.566 49.963 1.00 0.00 TIP3 O +ATOM 40798 H1 TIP3 5511 -2.728 9.132 49.643 1.00 0.00 TIP3 H +ATOM 40799 H2 TIP3 5511 -3.252 10.497 49.933 1.00 0.00 TIP3 H +ATOM 40800 OH2 TIP3 5512 -4.885 12.445 52.336 1.00 0.00 TIP3 O +ATOM 40801 H1 TIP3 5512 -5.581 12.869 52.852 1.00 0.00 TIP3 H +ATOM 40802 H2 TIP3 5512 -5.376 12.169 51.535 1.00 0.00 TIP3 H +ATOM 40803 OH2 TIP3 5513 -3.037 6.574 41.430 1.00 0.00 TIP3 O +ATOM 40804 H1 TIP3 5513 -3.570 6.920 40.679 1.00 0.00 TIP3 H +ATOM 40805 H2 TIP3 5513 -3.192 7.208 42.155 1.00 0.00 TIP3 H +ATOM 40806 OH2 TIP3 5514 -4.545 3.961 39.904 1.00 0.00 TIP3 O +ATOM 40807 H1 TIP3 5514 -4.451 4.577 39.174 1.00 0.00 TIP3 H +ATOM 40808 H2 TIP3 5514 -4.698 3.110 39.445 1.00 0.00 TIP3 H +ATOM 40809 OH2 TIP3 5515 -6.670 4.940 45.560 1.00 0.00 TIP3 O +ATOM 40810 H1 TIP3 5515 -5.883 4.395 45.383 1.00 0.00 TIP3 H +ATOM 40811 H2 TIP3 5515 -6.150 5.452 46.223 1.00 0.00 TIP3 H +ATOM 40812 OH2 TIP3 5516 -20.355 7.515 49.687 1.00 0.00 TIP3 O +ATOM 40813 H1 TIP3 5516 -20.224 7.361 48.723 1.00 0.00 TIP3 H +ATOM 40814 H2 TIP3 5516 -19.498 7.197 50.030 1.00 0.00 TIP3 H +ATOM 40815 OH2 TIP3 5517 -4.490 7.294 55.336 1.00 0.00 TIP3 O +ATOM 40816 H1 TIP3 5517 -3.883 6.536 55.442 1.00 0.00 TIP3 H +ATOM 40817 H2 TIP3 5517 -3.886 8.060 55.310 1.00 0.00 TIP3 H +ATOM 40818 OH2 TIP3 5518 -2.904 5.223 55.984 1.00 0.00 TIP3 O +ATOM 40819 H1 TIP3 5518 -3.810 4.861 55.802 1.00 0.00 TIP3 H +ATOM 40820 H2 TIP3 5518 -2.397 4.391 55.898 1.00 0.00 TIP3 H +ATOM 40821 OH2 TIP3 5519 -5.239 1.434 39.061 1.00 0.00 TIP3 O +ATOM 40822 H1 TIP3 5519 -4.673 0.977 39.711 1.00 0.00 TIP3 H +ATOM 40823 H2 TIP3 5519 -6.117 1.051 39.215 1.00 0.00 TIP3 H +ATOM 40824 OH2 TIP3 5520 -5.729 2.909 43.879 1.00 0.00 TIP3 O +ATOM 40825 H1 TIP3 5520 -5.402 2.044 44.205 1.00 0.00 TIP3 H +ATOM 40826 H2 TIP3 5520 -4.882 3.368 43.781 1.00 0.00 TIP3 H +ATOM 40827 OH2 TIP3 5521 -5.070 3.426 49.529 1.00 0.00 TIP3 O +ATOM 40828 H1 TIP3 5521 -4.145 3.748 49.428 1.00 0.00 TIP3 H +ATOM 40829 H2 TIP3 5521 -5.239 3.666 50.455 1.00 0.00 TIP3 H +ATOM 40830 OH2 TIP3 5522 -4.972 4.174 52.252 1.00 0.00 TIP3 O +ATOM 40831 H1 TIP3 5522 -5.846 4.483 52.584 1.00 0.00 TIP3 H +ATOM 40832 H2 TIP3 5522 -4.545 5.037 52.063 1.00 0.00 TIP3 H +ATOM 40833 OH2 TIP3 5523 -20.738 2.766 55.907 1.00 0.00 TIP3 O +ATOM 40834 H1 TIP3 5523 -19.794 2.516 55.986 1.00 0.00 TIP3 H +ATOM 40835 H2 TIP3 5523 -21.211 1.922 56.029 1.00 0.00 TIP3 H +ATOM 40836 OH2 TIP3 5524 -2.838 -1.721 57.513 1.00 0.00 TIP3 O +ATOM 40837 H1 TIP3 5524 -2.509 -2.415 56.902 1.00 0.00 TIP3 H +ATOM 40838 H2 TIP3 5524 -2.811 -0.909 56.960 1.00 0.00 TIP3 H +ATOM 40839 OH2 TIP3 5525 -4.993 0.228 44.096 1.00 0.00 TIP3 O +ATOM 40840 H1 TIP3 5525 -4.785 -0.162 44.973 1.00 0.00 TIP3 H +ATOM 40841 H2 TIP3 5525 -5.614 -0.407 43.693 1.00 0.00 TIP3 H +ATOM 40842 OH2 TIP3 5526 -19.520 1.036 48.682 1.00 0.00 TIP3 O +ATOM 40843 H1 TIP3 5526 -19.085 0.200 48.951 1.00 0.00 TIP3 H +ATOM 40844 H2 TIP3 5526 -18.958 1.720 49.070 1.00 0.00 TIP3 H +ATOM 40845 OH2 TIP3 5527 -21.272 4.135 49.684 1.00 0.00 TIP3 O +ATOM 40846 H1 TIP3 5527 -20.724 3.763 48.970 1.00 0.00 TIP3 H +ATOM 40847 H2 TIP3 5527 -20.728 4.876 49.967 1.00 0.00 TIP3 H +ATOM 40848 OH2 TIP3 5528 -3.173 0.371 55.971 1.00 0.00 TIP3 O +ATOM 40849 H1 TIP3 5528 -4.097 0.693 55.938 1.00 0.00 TIP3 H +ATOM 40850 H2 TIP3 5528 -3.198 -0.183 55.176 1.00 0.00 TIP3 H +ATOM 40851 OH2 TIP3 5529 -3.207 0.295 40.673 1.00 0.00 TIP3 O +ATOM 40852 H1 TIP3 5529 -2.808 -0.418 40.125 1.00 0.00 TIP3 H +ATOM 40853 H2 TIP3 5529 -2.485 0.947 40.734 1.00 0.00 TIP3 H +ATOM 40854 OH2 TIP3 5530 -20.842 0.721 43.989 1.00 0.00 TIP3 O +ATOM 40855 H1 TIP3 5530 -21.677 0.338 43.646 1.00 0.00 TIP3 H +ATOM 40856 H2 TIP3 5530 -20.421 0.799 43.111 1.00 0.00 TIP3 H +ATOM 40857 OH2 TIP3 5531 -6.167 15.292 45.726 1.00 0.00 TIP3 O +ATOM 40858 H1 TIP3 5531 -5.480 14.930 45.139 1.00 0.00 TIP3 H +ATOM 40859 H2 TIP3 5531 -5.648 15.657 46.460 1.00 0.00 TIP3 H +ATOM 40860 OH2 TIP3 5532 -20.445 -1.293 52.086 1.00 0.00 TIP3 O +ATOM 40861 H1 TIP3 5532 -21.212 -1.364 52.690 1.00 0.00 TIP3 H +ATOM 40862 H2 TIP3 5532 -20.885 -0.598 51.552 1.00 0.00 TIP3 H +ATOM 40863 OH2 TIP3 5533 -18.684 12.142 56.227 1.00 0.00 TIP3 O +ATOM 40864 H1 TIP3 5533 -19.516 12.366 55.778 1.00 0.00 TIP3 H +ATOM 40865 H2 TIP3 5533 -18.959 12.052 57.147 1.00 0.00 TIP3 H +ATOM 40866 OH2 TIP3 5534 -15.825 13.138 52.457 1.00 0.00 TIP3 O +ATOM 40867 H1 TIP3 5534 -16.097 14.055 52.271 1.00 0.00 TIP3 H +ATOM 40868 H2 TIP3 5534 -14.868 13.243 52.264 1.00 0.00 TIP3 H +ATOM 40869 OH2 TIP3 5535 -11.492 14.709 55.012 1.00 0.00 TIP3 O +ATOM 40870 H1 TIP3 5535 -11.534 14.353 55.939 1.00 0.00 TIP3 H +ATOM 40871 H2 TIP3 5535 -10.547 14.971 55.036 1.00 0.00 TIP3 H +ATOM 40872 OH2 TIP3 5536 -9.168 15.896 54.734 1.00 0.00 TIP3 O +ATOM 40873 H1 TIP3 5536 -8.442 15.307 54.503 1.00 0.00 TIP3 H +ATOM 40874 H2 TIP3 5536 -8.827 16.329 55.550 1.00 0.00 TIP3 H +ATOM 40875 OH2 TIP3 5537 -4.170 -1.553 53.865 1.00 0.00 TIP3 O +ATOM 40876 H1 TIP3 5537 -4.983 -1.222 53.449 1.00 0.00 TIP3 H +ATOM 40877 H2 TIP3 5537 -4.024 -2.386 53.357 1.00 0.00 TIP3 H +ATOM 40878 OH2 TIP3 5538 -18.430 16.382 52.478 1.00 0.00 TIP3 O +ATOM 40879 H1 TIP3 5538 -19.118 16.971 52.117 1.00 0.00 TIP3 H +ATOM 40880 H2 TIP3 5538 -18.680 16.330 53.409 1.00 0.00 TIP3 H +ATOM 40881 OH2 TIP3 5539 -15.960 15.984 51.553 1.00 0.00 TIP3 O +ATOM 40882 H1 TIP3 5539 -16.849 16.147 51.946 1.00 0.00 TIP3 H +ATOM 40883 H2 TIP3 5539 -15.980 16.588 50.792 1.00 0.00 TIP3 H +ATOM 40884 OH2 TIP3 5540 -11.231 15.859 50.740 1.00 0.00 TIP3 O +ATOM 40885 H1 TIP3 5540 -11.673 16.442 50.102 1.00 0.00 TIP3 H +ATOM 40886 H2 TIP3 5540 -11.071 16.486 51.482 1.00 0.00 TIP3 H +ATOM 40887 OH2 TIP3 5541 -8.952 14.596 51.812 1.00 0.00 TIP3 O +ATOM 40888 H1 TIP3 5541 -9.765 14.953 51.407 1.00 0.00 TIP3 H +ATOM 40889 H2 TIP3 5541 -8.412 15.407 51.759 1.00 0.00 TIP3 H +ATOM 40890 OH2 TIP3 5542 -6.428 16.255 51.992 1.00 0.00 TIP3 O +ATOM 40891 H1 TIP3 5542 -6.362 17.213 51.764 1.00 0.00 TIP3 H +ATOM 40892 H2 TIP3 5542 -6.100 15.868 51.147 1.00 0.00 TIP3 H +ATOM 40893 OH2 TIP3 5543 -18.909 15.030 49.413 1.00 0.00 TIP3 O +ATOM 40894 H1 TIP3 5543 -18.998 14.587 50.279 1.00 0.00 TIP3 H +ATOM 40895 H2 TIP3 5543 -18.086 14.646 49.053 1.00 0.00 TIP3 H +ATOM 40896 OH2 TIP3 5544 -16.820 13.762 48.089 1.00 0.00 TIP3 O +ATOM 40897 H1 TIP3 5544 -17.012 12.854 48.369 1.00 0.00 TIP3 H +ATOM 40898 H2 TIP3 5544 -15.970 13.946 48.541 1.00 0.00 TIP3 H +ATOM 40899 OH2 TIP3 5545 -14.239 14.222 49.005 1.00 0.00 TIP3 O +ATOM 40900 H1 TIP3 5545 -14.038 13.319 48.737 1.00 0.00 TIP3 H +ATOM 40901 H2 TIP3 5545 -14.158 14.185 49.973 1.00 0.00 TIP3 H +ATOM 40902 OH2 TIP3 5546 -10.791 -0.119 48.117 1.00 0.00 TIP3 O +ATOM 40903 H1 TIP3 5546 -11.470 -0.746 48.418 1.00 0.00 TIP3 H +ATOM 40904 H2 TIP3 5546 -10.242 -0.669 47.547 1.00 0.00 TIP3 H +ATOM 40905 OH2 TIP3 5547 -5.650 -2.112 48.144 1.00 0.00 TIP3 O +ATOM 40906 H1 TIP3 5547 -5.045 -1.499 47.654 1.00 0.00 TIP3 H +ATOM 40907 H2 TIP3 5547 -6.532 -1.726 47.941 1.00 0.00 TIP3 H +ATOM 40908 OH2 TIP3 5548 -3.994 -0.848 46.446 1.00 0.00 TIP3 O +ATOM 40909 H1 TIP3 5548 -3.283 -1.386 46.027 1.00 0.00 TIP3 H +ATOM 40910 H2 TIP3 5548 -3.498 0.006 46.573 1.00 0.00 TIP3 H +ATOM 40911 OH2 TIP3 5549 -18.359 -1.490 45.981 1.00 0.00 TIP3 O +ATOM 40912 H1 TIP3 5549 -19.153 -1.615 45.428 1.00 0.00 TIP3 H +ATOM 40913 H2 TIP3 5549 -17.974 -2.384 45.895 1.00 0.00 TIP3 H +ATOM 40914 OH2 TIP3 5550 -19.376 -1.727 41.734 1.00 0.00 TIP3 O +ATOM 40915 H1 TIP3 5550 -19.131 -1.016 41.118 1.00 0.00 TIP3 H +ATOM 40916 H2 TIP3 5550 -20.207 -1.379 42.139 1.00 0.00 TIP3 H +ATOM 40917 OH2 TIP3 5551 -13.987 -1.576 45.772 1.00 0.00 TIP3 O +ATOM 40918 H1 TIP3 5551 -13.091 -1.223 45.648 1.00 0.00 TIP3 H +ATOM 40919 H2 TIP3 5551 -13.979 -1.807 46.703 1.00 0.00 TIP3 H +ATOM 40920 OH2 TIP3 5552 -8.189 -1.580 47.336 1.00 0.00 TIP3 O +ATOM 40921 H1 TIP3 5552 -8.281 -1.474 46.382 1.00 0.00 TIP3 H +ATOM 40922 H2 TIP3 5552 -8.620 -2.455 47.512 1.00 0.00 TIP3 H +ATOM 40923 OH2 TIP3 5553 -6.982 -1.541 43.001 1.00 0.00 TIP3 O +ATOM 40924 H1 TIP3 5553 -7.731 -0.926 42.970 1.00 0.00 TIP3 H +ATOM 40925 H2 TIP3 5553 -7.379 -2.351 43.393 1.00 0.00 TIP3 H +ATOM 40926 OH2 TIP3 5554 -19.769 14.200 42.736 1.00 0.00 TIP3 O +ATOM 40927 H1 TIP3 5554 -20.422 14.202 42.011 1.00 0.00 TIP3 H +ATOM 40928 H2 TIP3 5554 -19.686 15.159 42.852 1.00 0.00 TIP3 H +ATOM 40929 OH2 TIP3 5555 -17.823 0.256 40.159 1.00 0.00 TIP3 O +ATOM 40930 H1 TIP3 5555 -17.311 -0.416 39.682 1.00 0.00 TIP3 H +ATOM 40931 H2 TIP3 5555 -17.193 0.529 40.849 1.00 0.00 TIP3 H +ATOM 40932 OH2 TIP3 5556 -12.816 0.453 42.616 1.00 0.00 TIP3 O +ATOM 40933 H1 TIP3 5556 -12.550 -0.135 43.345 1.00 0.00 TIP3 H +ATOM 40934 H2 TIP3 5556 -12.686 1.315 43.051 1.00 0.00 TIP3 H +ATOM 40935 OH2 TIP3 5557 -10.854 15.557 41.040 1.00 0.00 TIP3 O +ATOM 40936 H1 TIP3 5557 -9.918 15.711 40.825 1.00 0.00 TIP3 H +ATOM 40937 H2 TIP3 5557 -11.080 14.990 40.272 1.00 0.00 TIP3 H +ATOM 40938 OH2 TIP3 5558 -4.200 14.993 43.753 1.00 0.00 TIP3 O +ATOM 40939 H1 TIP3 5558 -4.379 14.179 43.229 1.00 0.00 TIP3 H +ATOM 40940 H2 TIP3 5558 -4.283 15.702 43.078 1.00 0.00 TIP3 H +ATOM 40941 OH2 TIP3 5559 -18.561 -0.922 55.509 1.00 0.00 TIP3 O +ATOM 40942 H1 TIP3 5559 -18.962 -1.786 55.707 1.00 0.00 TIP3 H +ATOM 40943 H2 TIP3 5559 -17.633 -1.033 55.809 1.00 0.00 TIP3 H +ATOM 40944 OH2 TIP3 5560 -16.525 -1.566 57.199 1.00 0.00 TIP3 O +ATOM 40945 H1 TIP3 5560 -15.684 -1.837 56.797 1.00 0.00 TIP3 H +ATOM 40946 H2 TIP3 5560 -16.941 -2.411 57.403 1.00 0.00 TIP3 H +ATOM 40947 OH2 TIP3 5561 -17.948 15.191 39.655 1.00 0.00 TIP3 O +ATOM 40948 H1 TIP3 5561 -18.206 15.445 40.558 1.00 0.00 TIP3 H +ATOM 40949 H2 TIP3 5561 -17.173 14.624 39.823 1.00 0.00 TIP3 H +ATOM 40950 OH2 TIP3 5562 -8.175 -2.321 57.257 1.00 0.00 TIP3 O +ATOM 40951 H1 TIP3 5562 -8.018 -2.732 58.132 1.00 0.00 TIP3 H +ATOM 40952 H2 TIP3 5562 -7.253 -2.292 56.920 1.00 0.00 TIP3 H +ATOM 40953 OH2 TIP3 5563 -4.976 13.759 55.884 1.00 0.00 TIP3 O +ATOM 40954 H1 TIP3 5563 -5.750 13.655 55.288 1.00 0.00 TIP3 H +ATOM 40955 H2 TIP3 5563 -5.043 14.722 56.052 1.00 0.00 TIP3 H +ATOM 40956 OH2 TIP3 5564 9.473 7.701 45.901 1.00 0.00 TIP3 O +ATOM 40957 H1 TIP3 5564 9.545 8.655 45.684 1.00 0.00 TIP3 H +ATOM 40958 H2 TIP3 5564 8.839 7.402 45.209 1.00 0.00 TIP3 H +ATOM 40959 OH2 TIP3 5565 8.355 6.935 49.287 1.00 0.00 TIP3 O +ATOM 40960 H1 TIP3 5565 8.230 6.357 50.061 1.00 0.00 TIP3 H +ATOM 40961 H2 TIP3 5565 7.898 6.388 48.597 1.00 0.00 TIP3 H +ATOM 40962 OH2 TIP3 5566 0.729 6.534 50.830 1.00 0.00 TIP3 O +ATOM 40963 H1 TIP3 5566 0.808 5.888 51.554 1.00 0.00 TIP3 H +ATOM 40964 H2 TIP3 5566 1.419 7.167 51.092 1.00 0.00 TIP3 H +ATOM 40965 OH2 TIP3 5567 11.880 9.858 47.618 1.00 0.00 TIP3 O +ATOM 40966 H1 TIP3 5567 11.763 9.152 48.248 1.00 0.00 TIP3 H +ATOM 40967 H2 TIP3 5567 12.114 10.630 48.190 1.00 0.00 TIP3 H +ATOM 40968 OH2 TIP3 5568 1.675 11.066 49.297 1.00 0.00 TIP3 O +ATOM 40969 H1 TIP3 5568 1.321 10.187 49.070 1.00 0.00 TIP3 H +ATOM 40970 H2 TIP3 5568 2.608 10.842 49.407 1.00 0.00 TIP3 H +ATOM 40971 OH2 TIP3 5569 -1.713 4.421 45.032 1.00 0.00 TIP3 O +ATOM 40972 H1 TIP3 5569 -2.119 5.291 44.988 1.00 0.00 TIP3 H +ATOM 40973 H2 TIP3 5569 -2.194 3.982 44.325 1.00 0.00 TIP3 H +ATOM 40974 OH2 TIP3 5570 -0.936 6.845 47.094 1.00 0.00 TIP3 O +ATOM 40975 H1 TIP3 5570 -0.738 5.948 47.436 1.00 0.00 TIP3 H +ATOM 40976 H2 TIP3 5570 -0.343 6.900 46.334 1.00 0.00 TIP3 H +ATOM 40977 OH2 TIP3 5571 9.168 14.969 47.827 1.00 0.00 TIP3 O +ATOM 40978 H1 TIP3 5571 9.873 14.343 47.571 1.00 0.00 TIP3 H +ATOM 40979 H2 TIP3 5571 9.008 14.684 48.725 1.00 0.00 TIP3 H +ATOM 40980 OH2 TIP3 5572 6.702 9.243 49.916 1.00 0.00 TIP3 O +ATOM 40981 H1 TIP3 5572 6.964 8.514 49.341 1.00 0.00 TIP3 H +ATOM 40982 H2 TIP3 5572 7.482 9.383 50.493 1.00 0.00 TIP3 H +ATOM 40983 OH2 TIP3 5573 15.267 1.002 50.474 1.00 0.00 TIP3 O +ATOM 40984 H1 TIP3 5573 15.502 1.543 51.264 1.00 0.00 TIP3 H +ATOM 40985 H2 TIP3 5573 15.937 1.353 49.862 1.00 0.00 TIP3 H +ATOM 40986 OH2 TIP3 5574 9.743 3.571 50.248 1.00 0.00 TIP3 O +ATOM 40987 H1 TIP3 5574 10.033 2.630 50.205 1.00 0.00 TIP3 H +ATOM 40988 H2 TIP3 5574 9.607 3.680 49.284 1.00 0.00 TIP3 H +ATOM 40989 OH2 TIP3 5575 3.063 1.845 47.309 1.00 0.00 TIP3 O +ATOM 40990 H1 TIP3 5575 3.116 2.683 46.800 1.00 0.00 TIP3 H +ATOM 40991 H2 TIP3 5575 2.620 1.288 46.625 1.00 0.00 TIP3 H +ATOM 40992 OH2 TIP3 5576 11.863 1.280 45.489 1.00 0.00 TIP3 O +ATOM 40993 H1 TIP3 5576 11.559 1.412 46.408 1.00 0.00 TIP3 H +ATOM 40994 H2 TIP3 5576 11.435 2.088 45.145 1.00 0.00 TIP3 H +ATOM 40995 OH2 TIP3 5577 -0.318 4.316 48.097 1.00 0.00 TIP3 O +ATOM 40996 H1 TIP3 5577 0.322 3.722 48.506 1.00 0.00 TIP3 H +ATOM 40997 H2 TIP3 5577 -0.275 4.000 47.171 1.00 0.00 TIP3 H +ATOM 40998 OH2 TIP3 5578 4.746 5.824 47.465 1.00 0.00 TIP3 O +ATOM 40999 H1 TIP3 5578 5.463 5.232 47.739 1.00 0.00 TIP3 H +ATOM 41000 H2 TIP3 5578 4.290 5.211 46.852 1.00 0.00 TIP3 H +ATOM 41001 OH2 TIP3 5579 15.751 2.357 52.799 1.00 0.00 TIP3 O +ATOM 41002 H1 TIP3 5579 15.190 3.150 52.641 1.00 0.00 TIP3 H +ATOM 41003 H2 TIP3 5579 15.799 2.334 53.762 1.00 0.00 TIP3 H +ATOM 41004 OH2 TIP3 5580 1.973 0.780 51.361 1.00 0.00 TIP3 O +ATOM 41005 H1 TIP3 5580 1.670 1.345 50.618 1.00 0.00 TIP3 H +ATOM 41006 H2 TIP3 5580 1.287 0.979 52.042 1.00 0.00 TIP3 H +ATOM 41007 OH2 TIP3 5581 9.094 10.221 44.933 1.00 0.00 TIP3 O +ATOM 41008 H1 TIP3 5581 8.989 9.975 43.997 1.00 0.00 TIP3 H +ATOM 41009 H2 TIP3 5581 8.947 11.195 44.916 1.00 0.00 TIP3 H +ATOM 41010 OH2 TIP3 5582 4.429 8.401 51.554 1.00 0.00 TIP3 O +ATOM 41011 H1 TIP3 5582 3.743 9.047 51.834 1.00 0.00 TIP3 H +ATOM 41012 H2 TIP3 5582 5.147 8.998 51.298 1.00 0.00 TIP3 H +ATOM 41013 OH2 TIP3 5583 12.480 1.445 48.050 1.00 0.00 TIP3 O +ATOM 41014 H1 TIP3 5583 12.609 0.506 48.149 1.00 0.00 TIP3 H +ATOM 41015 H2 TIP3 5583 13.337 1.805 48.338 1.00 0.00 TIP3 H +ATOM 41016 OH2 TIP3 5584 1.561 2.654 49.389 1.00 0.00 TIP3 O +ATOM 41017 H1 TIP3 5584 2.193 3.331 49.708 1.00 0.00 TIP3 H +ATOM 41018 H2 TIP3 5584 2.047 2.234 48.637 1.00 0.00 TIP3 H +ATOM 41019 OH2 TIP3 5585 2.923 10.421 52.429 1.00 0.00 TIP3 O +ATOM 41020 H1 TIP3 5585 2.847 11.333 52.087 1.00 0.00 TIP3 H +ATOM 41021 H2 TIP3 5585 2.031 10.327 52.850 1.00 0.00 TIP3 H +ATOM 41022 OH2 TIP3 5586 -1.083 10.124 43.212 1.00 0.00 TIP3 O +ATOM 41023 H1 TIP3 5586 -1.210 10.590 42.370 1.00 0.00 TIP3 H +ATOM 41024 H2 TIP3 5586 -0.951 10.878 43.833 1.00 0.00 TIP3 H +ATOM 41025 OH2 TIP3 5587 12.561 11.558 50.436 1.00 0.00 TIP3 O +ATOM 41026 H1 TIP3 5587 11.636 11.741 50.188 1.00 0.00 TIP3 H +ATOM 41027 H2 TIP3 5587 12.917 12.252 49.817 1.00 0.00 TIP3 H +ATOM 41028 OH2 TIP3 5588 12.961 -0.018 51.385 1.00 0.00 TIP3 O +ATOM 41029 H1 TIP3 5588 12.352 0.721 51.507 1.00 0.00 TIP3 H +ATOM 41030 H2 TIP3 5588 13.736 0.440 50.965 1.00 0.00 TIP3 H +ATOM 41031 OH2 TIP3 5589 5.874 -1.940 48.728 1.00 0.00 TIP3 O +ATOM 41032 H1 TIP3 5589 5.643 -2.886 48.767 1.00 0.00 TIP3 H +ATOM 41033 H2 TIP3 5589 5.051 -1.564 49.120 1.00 0.00 TIP3 H +ATOM 41034 OH2 TIP3 5590 10.568 13.622 45.818 1.00 0.00 TIP3 O +ATOM 41035 H1 TIP3 5590 11.142 12.857 46.046 1.00 0.00 TIP3 H +ATOM 41036 H2 TIP3 5590 11.218 14.292 46.127 1.00 0.00 TIP3 H +ATOM 41037 OH2 TIP3 5591 12.131 11.400 45.026 1.00 0.00 TIP3 O +ATOM 41038 H1 TIP3 5591 11.820 10.706 44.427 1.00 0.00 TIP3 H +ATOM 41039 H2 TIP3 5591 12.137 10.968 45.899 1.00 0.00 TIP3 H +ATOM 41040 OH2 TIP3 5592 13.642 10.019 53.568 1.00 0.00 TIP3 O +ATOM 41041 H1 TIP3 5592 13.818 9.333 52.895 1.00 0.00 TIP3 H +ATOM 41042 H2 TIP3 5592 13.864 10.845 53.079 1.00 0.00 TIP3 H +ATOM 41043 OH2 TIP3 5593 8.217 7.168 43.345 1.00 0.00 TIP3 O +ATOM 41044 H1 TIP3 5593 7.467 7.527 42.827 1.00 0.00 TIP3 H +ATOM 41045 H2 TIP3 5593 8.905 7.013 42.677 1.00 0.00 TIP3 H +ATOM 41046 OH2 TIP3 5594 8.276 5.524 40.329 1.00 0.00 TIP3 O +ATOM 41047 H1 TIP3 5594 8.939 5.461 41.030 1.00 0.00 TIP3 H +ATOM 41048 H2 TIP3 5594 8.561 4.772 39.795 1.00 0.00 TIP3 H +ATOM 41049 OH2 TIP3 5595 15.512 6.290 51.522 1.00 0.00 TIP3 O +ATOM 41050 H1 TIP3 5595 14.934 7.072 51.625 1.00 0.00 TIP3 H +ATOM 41051 H2 TIP3 5595 16.109 6.603 50.815 1.00 0.00 TIP3 H +ATOM 41052 OH2 TIP3 5596 11.662 7.138 44.288 1.00 0.00 TIP3 O +ATOM 41053 H1 TIP3 5596 10.867 7.294 44.841 1.00 0.00 TIP3 H +ATOM 41054 H2 TIP3 5596 12.122 6.419 44.765 1.00 0.00 TIP3 H +ATOM 41055 OH2 TIP3 5597 11.576 5.278 53.406 1.00 0.00 TIP3 O +ATOM 41056 H1 TIP3 5597 11.573 6.064 53.985 1.00 0.00 TIP3 H +ATOM 41057 H2 TIP3 5597 10.909 5.570 52.763 1.00 0.00 TIP3 H +ATOM 41058 OH2 TIP3 5598 3.297 7.777 46.180 1.00 0.00 TIP3 O +ATOM 41059 H1 TIP3 5598 2.880 7.403 45.353 1.00 0.00 TIP3 H +ATOM 41060 H2 TIP3 5598 3.831 7.016 46.495 1.00 0.00 TIP3 H +ATOM 41061 OH2 TIP3 5599 4.598 11.172 48.822 1.00 0.00 TIP3 O +ATOM 41062 H1 TIP3 5599 4.530 10.631 48.023 1.00 0.00 TIP3 H +ATOM 41063 H2 TIP3 5599 5.307 10.753 49.335 1.00 0.00 TIP3 H +ATOM 41064 OH2 TIP3 5600 3.521 6.478 49.873 1.00 0.00 TIP3 O +ATOM 41065 H1 TIP3 5600 4.045 6.553 49.050 1.00 0.00 TIP3 H +ATOM 41066 H2 TIP3 5600 3.931 7.164 50.443 1.00 0.00 TIP3 H +ATOM 41067 OH2 TIP3 5601 9.831 12.041 50.522 1.00 0.00 TIP3 O +ATOM 41068 H1 TIP3 5601 9.777 12.766 51.168 1.00 0.00 TIP3 H +ATOM 41069 H2 TIP3 5601 9.747 11.263 51.093 1.00 0.00 TIP3 H +ATOM 41070 OH2 TIP3 5602 4.532 10.947 54.554 1.00 0.00 TIP3 O +ATOM 41071 H1 TIP3 5602 4.064 11.654 55.048 1.00 0.00 TIP3 H +ATOM 41072 H2 TIP3 5602 3.881 10.740 53.843 1.00 0.00 TIP3 H +ATOM 41073 OH2 TIP3 5603 10.559 6.301 41.922 1.00 0.00 TIP3 O +ATOM 41074 H1 TIP3 5603 11.104 6.514 42.719 1.00 0.00 TIP3 H +ATOM 41075 H2 TIP3 5603 11.010 6.799 41.196 1.00 0.00 TIP3 H +ATOM 41076 OH2 TIP3 5604 1.482 7.111 53.626 1.00 0.00 TIP3 O +ATOM 41077 H1 TIP3 5604 1.557 7.742 54.366 1.00 0.00 TIP3 H +ATOM 41078 H2 TIP3 5604 0.523 7.179 53.489 1.00 0.00 TIP3 H +ATOM 41079 OH2 TIP3 5605 7.935 12.952 45.526 1.00 0.00 TIP3 O +ATOM 41080 H1 TIP3 5605 8.707 13.315 45.998 1.00 0.00 TIP3 H +ATOM 41081 H2 TIP3 5605 7.647 13.765 45.092 1.00 0.00 TIP3 H +ATOM 41082 OH2 TIP3 5606 2.787 12.935 55.276 1.00 0.00 TIP3 O +ATOM 41083 H1 TIP3 5606 2.675 12.891 54.304 1.00 0.00 TIP3 H +ATOM 41084 H2 TIP3 5606 1.866 12.803 55.571 1.00 0.00 TIP3 H +ATOM 41085 OH2 TIP3 5607 14.206 -1.924 41.818 1.00 0.00 TIP3 O +ATOM 41086 H1 TIP3 5607 13.241 -1.806 41.724 1.00 0.00 TIP3 H +ATOM 41087 H2 TIP3 5607 14.526 -1.127 41.341 1.00 0.00 TIP3 H +ATOM 41088 OH2 TIP3 5608 2.232 6.893 43.899 1.00 0.00 TIP3 O +ATOM 41089 H1 TIP3 5608 1.902 7.552 43.256 1.00 0.00 TIP3 H +ATOM 41090 H2 TIP3 5608 1.682 6.123 43.593 1.00 0.00 TIP3 H +ATOM 41091 OH2 TIP3 5609 15.459 12.497 40.153 1.00 0.00 TIP3 O +ATOM 41092 H1 TIP3 5609 15.592 13.421 40.409 1.00 0.00 TIP3 H +ATOM 41093 H2 TIP3 5609 16.339 12.119 40.260 1.00 0.00 TIP3 H +ATOM 41094 OH2 TIP3 5610 -1.709 9.178 52.798 1.00 0.00 TIP3 O +ATOM 41095 H1 TIP3 5610 -2.064 9.189 51.888 1.00 0.00 TIP3 H +ATOM 41096 H2 TIP3 5610 -1.619 8.215 52.936 1.00 0.00 TIP3 H +ATOM 41097 OH2 TIP3 5611 -1.419 11.256 50.366 1.00 0.00 TIP3 O +ATOM 41098 H1 TIP3 5611 -1.012 11.513 49.529 1.00 0.00 TIP3 H +ATOM 41099 H2 TIP3 5611 -2.024 12.029 50.320 1.00 0.00 TIP3 H +ATOM 41100 OH2 TIP3 5612 16.259 12.618 55.103 1.00 0.00 TIP3 O +ATOM 41101 H1 TIP3 5612 16.138 11.663 55.163 1.00 0.00 TIP3 H +ATOM 41102 H2 TIP3 5612 15.442 12.933 55.544 1.00 0.00 TIP3 H +ATOM 41103 OH2 TIP3 5613 7.245 12.166 54.018 1.00 0.00 TIP3 O +ATOM 41104 H1 TIP3 5613 7.296 13.012 54.520 1.00 0.00 TIP3 H +ATOM 41105 H2 TIP3 5613 6.372 11.810 54.274 1.00 0.00 TIP3 H +ATOM 41106 OH2 TIP3 5614 7.761 15.926 43.781 1.00 0.00 TIP3 O +ATOM 41107 H1 TIP3 5614 7.588 15.870 42.826 1.00 0.00 TIP3 H +ATOM 41108 H2 TIP3 5614 7.703 16.883 43.967 1.00 0.00 TIP3 H +ATOM 41109 OH2 TIP3 5615 1.383 14.719 45.608 1.00 0.00 TIP3 O +ATOM 41110 H1 TIP3 5615 1.502 14.327 46.508 1.00 0.00 TIP3 H +ATOM 41111 H2 TIP3 5615 0.488 14.400 45.405 1.00 0.00 TIP3 H +ATOM 41112 OH2 TIP3 5616 10.772 15.175 40.776 1.00 0.00 TIP3 O +ATOM 41113 H1 TIP3 5616 11.249 14.413 40.366 1.00 0.00 TIP3 H +ATOM 41114 H2 TIP3 5616 10.765 14.911 41.723 1.00 0.00 TIP3 H +ATOM 41115 OH2 TIP3 5617 10.467 15.097 43.517 1.00 0.00 TIP3 O +ATOM 41116 H1 TIP3 5617 9.514 15.177 43.726 1.00 0.00 TIP3 H +ATOM 41117 H2 TIP3 5617 10.702 14.410 44.190 1.00 0.00 TIP3 H +ATOM 41118 OH2 TIP3 5618 13.437 4.092 55.617 1.00 0.00 TIP3 O +ATOM 41119 H1 TIP3 5618 12.950 4.549 54.911 1.00 0.00 TIP3 H +ATOM 41120 H2 TIP3 5618 13.407 3.170 55.327 1.00 0.00 TIP3 H +ATOM 41121 OH2 TIP3 5619 0.588 10.539 53.622 1.00 0.00 TIP3 O +ATOM 41122 H1 TIP3 5619 0.785 10.165 54.505 1.00 0.00 TIP3 H +ATOM 41123 H2 TIP3 5619 -0.285 10.147 53.408 1.00 0.00 TIP3 H +ATOM 41124 OH2 TIP3 5620 3.283 -0.961 49.555 1.00 0.00 TIP3 O +ATOM 41125 H1 TIP3 5620 2.380 -1.130 49.207 1.00 0.00 TIP3 H +ATOM 41126 H2 TIP3 5620 3.105 -0.153 50.066 1.00 0.00 TIP3 H +ATOM 41127 OH2 TIP3 5621 7.944 -1.411 52.915 1.00 0.00 TIP3 O +ATOM 41128 H1 TIP3 5621 8.293 -1.782 53.749 1.00 0.00 TIP3 H +ATOM 41129 H2 TIP3 5621 6.964 -1.427 53.078 1.00 0.00 TIP3 H +ATOM 41130 OH2 TIP3 5622 11.150 2.540 53.760 1.00 0.00 TIP3 O +ATOM 41131 H1 TIP3 5622 10.668 2.303 54.586 1.00 0.00 TIP3 H +ATOM 41132 H2 TIP3 5622 11.019 3.499 53.682 1.00 0.00 TIP3 H +ATOM 41133 OH2 TIP3 5623 12.000 7.332 39.810 1.00 0.00 TIP3 O +ATOM 41134 H1 TIP3 5623 11.869 7.220 38.840 1.00 0.00 TIP3 H +ATOM 41135 H2 TIP3 5623 12.789 7.885 39.766 1.00 0.00 TIP3 H +ATOM 41136 OH2 TIP3 5624 7.534 1.273 40.224 1.00 0.00 TIP3 O +ATOM 41137 H1 TIP3 5624 7.221 1.194 41.139 1.00 0.00 TIP3 H +ATOM 41138 H2 TIP3 5624 7.214 0.408 39.894 1.00 0.00 TIP3 H +ATOM 41139 OH2 TIP3 5625 3.390 4.011 50.894 1.00 0.00 TIP3 O +ATOM 41140 H1 TIP3 5625 2.630 4.002 51.503 1.00 0.00 TIP3 H +ATOM 41141 H2 TIP3 5625 3.290 4.889 50.459 1.00 0.00 TIP3 H +ATOM 41142 OH2 TIP3 5626 3.354 4.021 45.729 1.00 0.00 TIP3 O +ATOM 41143 H1 TIP3 5626 2.396 3.932 45.557 1.00 0.00 TIP3 H +ATOM 41144 H2 TIP3 5626 3.707 3.813 44.838 1.00 0.00 TIP3 H +ATOM 41145 OH2 TIP3 5627 8.744 4.853 44.382 1.00 0.00 TIP3 O +ATOM 41146 H1 TIP3 5627 8.447 5.656 43.906 1.00 0.00 TIP3 H +ATOM 41147 H2 TIP3 5627 9.410 4.510 43.776 1.00 0.00 TIP3 H +ATOM 41148 OH2 TIP3 5628 7.886 4.869 55.963 1.00 0.00 TIP3 O +ATOM 41149 H1 TIP3 5628 7.398 4.031 56.065 1.00 0.00 TIP3 H +ATOM 41150 H2 TIP3 5628 8.770 4.712 56.337 1.00 0.00 TIP3 H +ATOM 41151 OH2 TIP3 5629 10.011 4.330 47.531 1.00 0.00 TIP3 O +ATOM 41152 H1 TIP3 5629 9.589 4.661 46.706 1.00 0.00 TIP3 H +ATOM 41153 H2 TIP3 5629 9.912 3.401 47.208 1.00 0.00 TIP3 H +ATOM 41154 OH2 TIP3 5630 1.023 4.170 52.497 1.00 0.00 TIP3 O +ATOM 41155 H1 TIP3 5630 1.119 4.623 53.351 1.00 0.00 TIP3 H +ATOM 41156 H2 TIP3 5630 0.547 3.359 52.741 1.00 0.00 TIP3 H +ATOM 41157 OH2 TIP3 5631 4.306 1.527 39.316 1.00 0.00 TIP3 O +ATOM 41158 H1 TIP3 5631 3.859 1.237 40.144 1.00 0.00 TIP3 H +ATOM 41159 H2 TIP3 5631 3.636 2.100 38.916 1.00 0.00 TIP3 H +ATOM 41160 OH2 TIP3 5632 -2.362 1.195 46.542 1.00 0.00 TIP3 O +ATOM 41161 H1 TIP3 5632 -1.654 1.324 47.207 1.00 0.00 TIP3 H +ATOM 41162 H2 TIP3 5632 -1.865 1.028 45.729 1.00 0.00 TIP3 H +ATOM 41163 OH2 TIP3 5633 -1.140 1.979 41.790 1.00 0.00 TIP3 O +ATOM 41164 H1 TIP3 5633 -0.516 2.609 41.363 1.00 0.00 TIP3 H +ATOM 41165 H2 TIP3 5633 -1.737 2.649 42.187 1.00 0.00 TIP3 H +ATOM 41166 OH2 TIP3 5634 9.156 5.678 51.740 1.00 0.00 TIP3 O +ATOM 41167 H1 TIP3 5634 9.397 4.812 51.350 1.00 0.00 TIP3 H +ATOM 41168 H2 TIP3 5634 8.626 5.347 52.498 1.00 0.00 TIP3 H +ATOM 41169 OH2 TIP3 5635 5.862 1.543 46.694 1.00 0.00 TIP3 O +ATOM 41170 H1 TIP3 5635 4.947 1.669 47.020 1.00 0.00 TIP3 H +ATOM 41171 H2 TIP3 5635 6.381 1.536 47.507 1.00 0.00 TIP3 H +ATOM 41172 OH2 TIP3 5636 0.614 3.032 45.750 1.00 0.00 TIP3 O +ATOM 41173 H1 TIP3 5636 -0.058 3.491 45.185 1.00 0.00 TIP3 H +ATOM 41174 H2 TIP3 5636 0.973 2.396 45.115 1.00 0.00 TIP3 H +ATOM 41175 OH2 TIP3 5637 4.317 3.233 43.215 1.00 0.00 TIP3 O +ATOM 41176 H1 TIP3 5637 5.271 3.389 43.359 1.00 0.00 TIP3 H +ATOM 41177 H2 TIP3 5637 4.028 3.912 42.556 1.00 0.00 TIP3 H +ATOM 41178 OH2 TIP3 5638 10.033 1.094 49.839 1.00 0.00 TIP3 O +ATOM 41179 H1 TIP3 5638 9.429 1.009 50.617 1.00 0.00 TIP3 H +ATOM 41180 H2 TIP3 5638 9.487 0.775 49.093 1.00 0.00 TIP3 H +ATOM 41181 OH2 TIP3 5639 3.247 4.113 40.785 1.00 0.00 TIP3 O +ATOM 41182 H1 TIP3 5639 2.479 4.147 40.192 1.00 0.00 TIP3 H +ATOM 41183 H2 TIP3 5639 3.808 4.749 40.322 1.00 0.00 TIP3 H +ATOM 41184 OH2 TIP3 5640 13.384 16.608 56.303 1.00 0.00 TIP3 O +ATOM 41185 H1 TIP3 5640 13.760 16.820 55.413 1.00 0.00 TIP3 H +ATOM 41186 H2 TIP3 5640 14.230 16.779 56.788 1.00 0.00 TIP3 H +ATOM 41187 OH2 TIP3 5641 1.142 9.014 55.849 1.00 0.00 TIP3 O +ATOM 41188 H1 TIP3 5641 1.877 9.258 56.438 1.00 0.00 TIP3 H +ATOM 41189 H2 TIP3 5641 0.393 9.034 56.480 1.00 0.00 TIP3 H +ATOM 41190 OH2 TIP3 5642 7.293 4.470 48.628 1.00 0.00 TIP3 O +ATOM 41191 H1 TIP3 5642 7.702 3.859 47.999 1.00 0.00 TIP3 H +ATOM 41192 H2 TIP3 5642 6.959 3.863 49.309 1.00 0.00 TIP3 H +ATOM 41193 OH2 TIP3 5643 2.207 0.516 45.079 1.00 0.00 TIP3 O +ATOM 41194 H1 TIP3 5643 1.857 -0.389 45.030 1.00 0.00 TIP3 H +ATOM 41195 H2 TIP3 5643 2.957 0.487 44.475 1.00 0.00 TIP3 H +ATOM 41196 OH2 TIP3 5644 5.821 2.749 51.016 1.00 0.00 TIP3 O +ATOM 41197 H1 TIP3 5644 4.987 3.257 51.081 1.00 0.00 TIP3 H +ATOM 41198 H2 TIP3 5644 6.342 3.088 51.767 1.00 0.00 TIP3 H +ATOM 41199 OH2 TIP3 5645 6.378 9.063 42.718 1.00 0.00 TIP3 O +ATOM 41200 H1 TIP3 5645 5.652 8.491 42.359 1.00 0.00 TIP3 H +ATOM 41201 H2 TIP3 5645 6.099 9.123 43.644 1.00 0.00 TIP3 H +ATOM 41202 OH2 TIP3 5646 13.606 8.125 51.464 1.00 0.00 TIP3 O +ATOM 41203 H1 TIP3 5646 14.158 8.691 50.881 1.00 0.00 TIP3 H +ATOM 41204 H2 TIP3 5646 12.734 8.298 51.067 1.00 0.00 TIP3 H +ATOM 41205 OH2 TIP3 5647 10.193 1.778 40.817 1.00 0.00 TIP3 O +ATOM 41206 H1 TIP3 5647 9.231 1.924 40.771 1.00 0.00 TIP3 H +ATOM 41207 H2 TIP3 5647 10.553 2.578 41.274 1.00 0.00 TIP3 H +ATOM 41208 OH2 TIP3 5648 7.883 9.283 53.963 1.00 0.00 TIP3 O +ATOM 41209 H1 TIP3 5648 7.527 8.806 54.721 1.00 0.00 TIP3 H +ATOM 41210 H2 TIP3 5648 7.576 10.186 54.108 1.00 0.00 TIP3 H +ATOM 41211 OH2 TIP3 5649 10.968 3.660 42.403 1.00 0.00 TIP3 O +ATOM 41212 H1 TIP3 5649 11.774 3.551 42.954 1.00 0.00 TIP3 H +ATOM 41213 H2 TIP3 5649 11.091 4.527 41.990 1.00 0.00 TIP3 H +ATOM 41214 OH2 TIP3 5650 1.529 8.375 48.509 1.00 0.00 TIP3 O +ATOM 41215 H1 TIP3 5650 2.135 8.257 47.755 1.00 0.00 TIP3 H +ATOM 41216 H2 TIP3 5650 1.573 7.517 48.971 1.00 0.00 TIP3 H +ATOM 41217 OH2 TIP3 5651 8.471 10.401 41.684 1.00 0.00 TIP3 O +ATOM 41218 H1 TIP3 5651 8.110 11.245 42.033 1.00 0.00 TIP3 H +ATOM 41219 H2 TIP3 5651 7.759 9.783 41.971 1.00 0.00 TIP3 H +ATOM 41220 OH2 TIP3 5652 -1.500 6.702 53.814 1.00 0.00 TIP3 O +ATOM 41221 H1 TIP3 5652 -1.398 6.246 54.667 1.00 0.00 TIP3 H +ATOM 41222 H2 TIP3 5652 -2.142 6.156 53.324 1.00 0.00 TIP3 H +ATOM 41223 OH2 TIP3 5653 5.479 6.281 55.969 1.00 0.00 TIP3 O +ATOM 41224 H1 TIP3 5653 5.141 5.988 55.106 1.00 0.00 TIP3 H +ATOM 41225 H2 TIP3 5653 6.422 6.032 55.884 1.00 0.00 TIP3 H +ATOM 41226 OH2 TIP3 5654 10.213 11.685 53.937 1.00 0.00 TIP3 O +ATOM 41227 H1 TIP3 5654 9.284 11.836 53.698 1.00 0.00 TIP3 H +ATOM 41228 H2 TIP3 5654 10.167 11.971 54.872 1.00 0.00 TIP3 H +ATOM 41229 OH2 TIP3 5655 15.895 3.834 42.272 1.00 0.00 TIP3 O +ATOM 41230 H1 TIP3 5655 15.272 3.534 41.577 1.00 0.00 TIP3 H +ATOM 41231 H2 TIP3 5655 15.920 4.784 42.046 1.00 0.00 TIP3 H +ATOM 41232 OH2 TIP3 5656 15.820 9.672 55.089 1.00 0.00 TIP3 O +ATOM 41233 H1 TIP3 5656 14.926 9.914 54.740 1.00 0.00 TIP3 H +ATOM 41234 H2 TIP3 5656 16.358 9.670 54.266 1.00 0.00 TIP3 H +ATOM 41235 OH2 TIP3 5657 14.180 12.591 42.689 1.00 0.00 TIP3 O +ATOM 41236 H1 TIP3 5657 13.721 11.829 43.059 1.00 0.00 TIP3 H +ATOM 41237 H2 TIP3 5657 14.354 12.403 41.757 1.00 0.00 TIP3 H +ATOM 41238 OH2 TIP3 5658 11.470 7.876 49.837 1.00 0.00 TIP3 O +ATOM 41239 H1 TIP3 5658 10.530 7.665 49.733 1.00 0.00 TIP3 H +ATOM 41240 H2 TIP3 5658 12.006 7.161 49.435 1.00 0.00 TIP3 H +ATOM 41241 OH2 TIP3 5659 3.951 11.806 45.902 1.00 0.00 TIP3 O +ATOM 41242 H1 TIP3 5659 4.364 12.663 45.701 1.00 0.00 TIP3 H +ATOM 41243 H2 TIP3 5659 3.051 11.981 45.589 1.00 0.00 TIP3 H +ATOM 41244 OH2 TIP3 5660 -0.544 6.397 40.229 1.00 0.00 TIP3 O +ATOM 41245 H1 TIP3 5660 0.275 6.709 40.714 1.00 0.00 TIP3 H +ATOM 41246 H2 TIP3 5660 -1.277 6.476 40.838 1.00 0.00 TIP3 H +ATOM 41247 OH2 TIP3 5661 5.334 9.507 45.501 1.00 0.00 TIP3 O +ATOM 41248 H1 TIP3 5661 4.908 10.393 45.479 1.00 0.00 TIP3 H +ATOM 41249 H2 TIP3 5661 4.594 8.954 45.833 1.00 0.00 TIP3 H +ATOM 41250 OH2 TIP3 5662 5.760 13.638 51.825 1.00 0.00 TIP3 O +ATOM 41251 H1 TIP3 5662 6.239 14.424 51.526 1.00 0.00 TIP3 H +ATOM 41252 H2 TIP3 5662 6.359 13.313 52.519 1.00 0.00 TIP3 H +ATOM 41253 OH2 TIP3 5663 3.959 14.441 44.897 1.00 0.00 TIP3 O +ATOM 41254 H1 TIP3 5663 2.999 14.539 45.079 1.00 0.00 TIP3 H +ATOM 41255 H2 TIP3 5663 4.294 15.277 45.266 1.00 0.00 TIP3 H +ATOM 41256 OH2 TIP3 5664 9.111 9.500 51.386 1.00 0.00 TIP3 O +ATOM 41257 H1 TIP3 5664 8.923 9.498 52.357 1.00 0.00 TIP3 H +ATOM 41258 H2 TIP3 5664 9.949 9.015 51.347 1.00 0.00 TIP3 H +ATOM 41259 OH2 TIP3 5665 11.598 10.791 40.594 1.00 0.00 TIP3 O +ATOM 41260 H1 TIP3 5665 11.868 10.262 41.364 1.00 0.00 TIP3 H +ATOM 41261 H2 TIP3 5665 10.676 10.506 40.532 1.00 0.00 TIP3 H +ATOM 41262 OH2 TIP3 5666 12.052 14.191 53.909 1.00 0.00 TIP3 O +ATOM 41263 H1 TIP3 5666 11.364 13.734 53.395 1.00 0.00 TIP3 H +ATOM 41264 H2 TIP3 5666 12.294 14.911 53.279 1.00 0.00 TIP3 H +ATOM 41265 OH2 TIP3 5667 16.096 15.127 40.684 1.00 0.00 TIP3 O +ATOM 41266 H1 TIP3 5667 16.779 15.821 40.618 1.00 0.00 TIP3 H +ATOM 41267 H2 TIP3 5667 15.336 15.630 41.042 1.00 0.00 TIP3 H +ATOM 41268 OH2 TIP3 5668 0.169 1.465 53.376 1.00 0.00 TIP3 O +ATOM 41269 H1 TIP3 5668 -0.732 1.833 53.301 1.00 0.00 TIP3 H +ATOM 41270 H2 TIP3 5668 0.021 0.582 53.739 1.00 0.00 TIP3 H +ATOM 41271 OH2 TIP3 5669 12.367 9.363 42.805 1.00 0.00 TIP3 O +ATOM 41272 H1 TIP3 5669 12.110 8.595 43.369 1.00 0.00 TIP3 H +ATOM 41273 H2 TIP3 5669 13.316 9.407 42.949 1.00 0.00 TIP3 H +ATOM 41274 OH2 TIP3 5670 -0.174 13.312 51.758 1.00 0.00 TIP3 O +ATOM 41275 H1 TIP3 5670 0.038 12.362 51.695 1.00 0.00 TIP3 H +ATOM 41276 H2 TIP3 5670 0.029 13.521 52.667 1.00 0.00 TIP3 H +ATOM 41277 OH2 TIP3 5671 5.760 11.841 39.040 1.00 0.00 TIP3 O +ATOM 41278 H1 TIP3 5671 5.888 11.049 38.506 1.00 0.00 TIP3 H +ATOM 41279 H2 TIP3 5671 5.250 11.433 39.776 1.00 0.00 TIP3 H +ATOM 41280 OH2 TIP3 5672 4.514 11.361 41.482 1.00 0.00 TIP3 O +ATOM 41281 H1 TIP3 5672 4.786 10.792 42.214 1.00 0.00 TIP3 H +ATOM 41282 H2 TIP3 5672 4.609 12.266 41.845 1.00 0.00 TIP3 H +ATOM 41283 OH2 TIP3 5673 0.881 8.642 42.244 1.00 0.00 TIP3 O +ATOM 41284 H1 TIP3 5673 0.327 9.236 42.781 1.00 0.00 TIP3 H +ATOM 41285 H2 TIP3 5673 1.506 9.220 41.773 1.00 0.00 TIP3 H +ATOM 41286 OH2 TIP3 5674 8.948 1.208 52.288 1.00 0.00 TIP3 O +ATOM 41287 H1 TIP3 5674 9.581 1.335 53.001 1.00 0.00 TIP3 H +ATOM 41288 H2 TIP3 5674 8.464 0.415 52.587 1.00 0.00 TIP3 H +ATOM 41289 OH2 TIP3 5675 9.772 0.616 43.295 1.00 0.00 TIP3 O +ATOM 41290 H1 TIP3 5675 9.814 1.216 42.526 1.00 0.00 TIP3 H +ATOM 41291 H2 TIP3 5675 10.026 1.225 44.015 1.00 0.00 TIP3 H +ATOM 41292 OH2 TIP3 5676 7.316 12.978 42.158 1.00 0.00 TIP3 O +ATOM 41293 H1 TIP3 5676 6.491 13.490 42.271 1.00 0.00 TIP3 H +ATOM 41294 H2 TIP3 5676 7.852 13.570 41.615 1.00 0.00 TIP3 H +ATOM 41295 OH2 TIP3 5677 6.746 2.645 44.175 1.00 0.00 TIP3 O +ATOM 41296 H1 TIP3 5677 7.602 3.119 44.246 1.00 0.00 TIP3 H +ATOM 41297 H2 TIP3 5677 6.635 2.405 45.115 1.00 0.00 TIP3 H +ATOM 41298 OH2 TIP3 5678 7.436 3.610 53.381 1.00 0.00 TIP3 O +ATOM 41299 H1 TIP3 5678 7.509 4.164 54.175 1.00 0.00 TIP3 H +ATOM 41300 H2 TIP3 5678 8.086 2.904 53.463 1.00 0.00 TIP3 H +ATOM 41301 OH2 TIP3 5679 7.725 -0.467 45.130 1.00 0.00 TIP3 O +ATOM 41302 H1 TIP3 5679 7.350 0.265 45.659 1.00 0.00 TIP3 H +ATOM 41303 H2 TIP3 5679 8.369 0.135 44.668 1.00 0.00 TIP3 H +ATOM 41304 OH2 TIP3 5680 4.721 13.993 42.204 1.00 0.00 TIP3 O +ATOM 41305 H1 TIP3 5680 4.801 14.802 41.645 1.00 0.00 TIP3 H +ATOM 41306 H2 TIP3 5680 4.436 14.364 43.071 1.00 0.00 TIP3 H +ATOM 41307 OH2 TIP3 5681 3.355 0.744 41.767 1.00 0.00 TIP3 O +ATOM 41308 H1 TIP3 5681 3.285 1.640 42.165 1.00 0.00 TIP3 H +ATOM 41309 H2 TIP3 5681 4.257 0.503 42.051 1.00 0.00 TIP3 H +ATOM 41310 OH2 TIP3 5682 13.533 1.443 54.251 1.00 0.00 TIP3 O +ATOM 41311 H1 TIP3 5682 12.631 1.817 54.111 1.00 0.00 TIP3 H +ATOM 41312 H2 TIP3 5682 13.889 1.472 53.350 1.00 0.00 TIP3 H +ATOM 41313 OH2 TIP3 5683 12.444 5.229 48.015 1.00 0.00 TIP3 O +ATOM 41314 H1 TIP3 5683 11.652 4.724 47.717 1.00 0.00 TIP3 H +ATOM 41315 H2 TIP3 5683 12.914 4.558 48.570 1.00 0.00 TIP3 H +ATOM 41316 OH2 TIP3 5684 1.572 11.190 40.759 1.00 0.00 TIP3 O +ATOM 41317 H1 TIP3 5684 2.271 11.746 41.149 1.00 0.00 TIP3 H +ATOM 41318 H2 TIP3 5684 2.131 10.693 40.139 1.00 0.00 TIP3 H +ATOM 41319 OH2 TIP3 5685 -0.055 3.770 39.833 1.00 0.00 TIP3 O +ATOM 41320 H1 TIP3 5685 0.049 4.659 40.255 1.00 0.00 TIP3 H +ATOM 41321 H2 TIP3 5685 -0.996 3.723 39.681 1.00 0.00 TIP3 H +ATOM 41322 OH2 TIP3 5686 13.397 14.886 50.202 1.00 0.00 TIP3 O +ATOM 41323 H1 TIP3 5686 13.145 15.047 49.267 1.00 0.00 TIP3 H +ATOM 41324 H2 TIP3 5686 14.326 14.619 50.083 1.00 0.00 TIP3 H +ATOM 41325 OH2 TIP3 5687 0.750 -1.379 48.760 1.00 0.00 TIP3 O +ATOM 41326 H1 TIP3 5687 0.585 -1.358 47.789 1.00 0.00 TIP3 H +ATOM 41327 H2 TIP3 5687 0.356 -2.248 48.998 1.00 0.00 TIP3 H +ATOM 41328 OH2 TIP3 5688 -0.299 12.430 44.746 1.00 0.00 TIP3 O +ATOM 41329 H1 TIP3 5688 -1.125 12.926 44.846 1.00 0.00 TIP3 H +ATOM 41330 H2 TIP3 5688 0.161 13.019 44.137 1.00 0.00 TIP3 H +ATOM 41331 OH2 TIP3 5689 -1.126 15.218 56.115 1.00 0.00 TIP3 O +ATOM 41332 H1 TIP3 5689 -0.496 15.059 56.846 1.00 0.00 TIP3 H +ATOM 41333 H2 TIP3 5689 -1.490 14.330 55.957 1.00 0.00 TIP3 H +ATOM 41334 OH2 TIP3 5690 3.608 14.149 57.713 1.00 0.00 TIP3 O +ATOM 41335 H1 TIP3 5690 4.349 13.634 58.062 1.00 0.00 TIP3 H +ATOM 41336 H2 TIP3 5690 3.562 13.842 56.788 1.00 0.00 TIP3 H +ATOM 41337 OH2 TIP3 5691 7.762 13.668 39.123 1.00 0.00 TIP3 O +ATOM 41338 H1 TIP3 5691 7.056 13.016 39.354 1.00 0.00 TIP3 H +ATOM 41339 H2 TIP3 5691 8.480 13.039 38.917 1.00 0.00 TIP3 H +ATOM 41340 OH2 TIP3 5692 10.069 12.515 56.498 1.00 0.00 TIP3 O +ATOM 41341 H1 TIP3 5692 9.746 11.640 56.804 1.00 0.00 TIP3 H +ATOM 41342 H2 TIP3 5692 10.839 12.650 57.084 1.00 0.00 TIP3 H +ATOM 41343 OH2 TIP3 5693 12.302 13.411 39.360 1.00 0.00 TIP3 O +ATOM 41344 H1 TIP3 5693 12.540 12.600 39.844 1.00 0.00 TIP3 H +ATOM 41345 H2 TIP3 5693 13.045 13.520 38.751 1.00 0.00 TIP3 H +ATOM 41346 OH2 TIP3 5694 -1.254 8.953 57.168 1.00 0.00 TIP3 O +ATOM 41347 H1 TIP3 5694 -1.078 8.046 56.857 1.00 0.00 TIP3 H +ATOM 41348 H2 TIP3 5694 -1.941 9.237 56.541 1.00 0.00 TIP3 H +ATOM 41349 OH2 TIP3 5695 3.304 9.656 38.970 1.00 0.00 TIP3 O +ATOM 41350 H1 TIP3 5695 3.117 8.908 39.610 1.00 0.00 TIP3 H +ATOM 41351 H2 TIP3 5695 4.114 9.237 38.622 1.00 0.00 TIP3 H +ATOM 41352 OH2 TIP3 5696 5.516 8.977 56.511 1.00 0.00 TIP3 O +ATOM 41353 H1 TIP3 5696 5.212 9.325 55.649 1.00 0.00 TIP3 H +ATOM 41354 H2 TIP3 5696 5.555 8.003 56.380 1.00 0.00 TIP3 H +ATOM 41355 OH2 TIP3 5697 8.462 10.463 38.885 1.00 0.00 TIP3 O +ATOM 41356 H1 TIP3 5697 8.360 10.504 39.852 1.00 0.00 TIP3 H +ATOM 41357 H2 TIP3 5697 8.476 9.488 38.771 1.00 0.00 TIP3 H +ATOM 41358 OH2 TIP3 5698 11.195 8.806 53.865 1.00 0.00 TIP3 O +ATOM 41359 H1 TIP3 5698 12.008 9.365 53.898 1.00 0.00 TIP3 H +ATOM 41360 H2 TIP3 5698 10.532 9.511 53.954 1.00 0.00 TIP3 H +ATOM 41361 OH2 TIP3 5699 -0.211 6.225 56.528 1.00 0.00 TIP3 O +ATOM 41362 H1 TIP3 5699 0.169 5.347 56.439 1.00 0.00 TIP3 H +ATOM 41363 H2 TIP3 5699 -0.469 6.233 57.462 1.00 0.00 TIP3 H +ATOM 41364 OH2 TIP3 5700 4.716 7.223 41.817 1.00 0.00 TIP3 O +ATOM 41365 H1 TIP3 5700 3.884 6.879 42.178 1.00 0.00 TIP3 H +ATOM 41366 H2 TIP3 5700 4.672 6.749 40.961 1.00 0.00 TIP3 H +ATOM 41367 OH2 TIP3 5701 3.614 5.143 53.855 1.00 0.00 TIP3 O +ATOM 41368 H1 TIP3 5701 3.035 5.884 54.087 1.00 0.00 TIP3 H +ATOM 41369 H2 TIP3 5701 4.049 5.508 53.067 1.00 0.00 TIP3 H +ATOM 41370 OH2 TIP3 5702 5.433 5.600 39.759 1.00 0.00 TIP3 O +ATOM 41371 H1 TIP3 5702 5.275 5.506 38.810 1.00 0.00 TIP3 H +ATOM 41372 H2 TIP3 5702 6.406 5.608 39.861 1.00 0.00 TIP3 H +ATOM 41373 OH2 TIP3 5703 8.732 7.732 57.230 1.00 0.00 TIP3 O +ATOM 41374 H1 TIP3 5703 9.691 7.691 57.102 1.00 0.00 TIP3 H +ATOM 41375 H2 TIP3 5703 8.548 6.977 57.789 1.00 0.00 TIP3 H +ATOM 41376 OH2 TIP3 5704 14.709 7.845 39.107 1.00 0.00 TIP3 O +ATOM 41377 H1 TIP3 5704 14.474 7.503 38.217 1.00 0.00 TIP3 H +ATOM 41378 H2 TIP3 5704 14.627 8.822 38.944 1.00 0.00 TIP3 H +ATOM 41379 OH2 TIP3 5705 4.062 2.523 54.838 1.00 0.00 TIP3 O +ATOM 41380 H1 TIP3 5705 4.098 1.824 54.149 1.00 0.00 TIP3 H +ATOM 41381 H2 TIP3 5705 3.957 3.350 54.319 1.00 0.00 TIP3 H +ATOM 41382 OH2 TIP3 5706 4.431 0.912 52.485 1.00 0.00 TIP3 O +ATOM 41383 H1 TIP3 5706 4.935 1.366 51.773 1.00 0.00 TIP3 H +ATOM 41384 H2 TIP3 5706 3.533 0.848 52.082 1.00 0.00 TIP3 H +ATOM 41385 OH2 TIP3 5707 6.010 6.422 52.757 1.00 0.00 TIP3 O +ATOM 41386 H1 TIP3 5707 6.726 6.237 52.148 1.00 0.00 TIP3 H +ATOM 41387 H2 TIP3 5707 5.584 7.225 52.408 1.00 0.00 TIP3 H +ATOM 41388 OH2 TIP3 5708 10.324 4.113 57.641 1.00 0.00 TIP3 O +ATOM 41389 H1 TIP3 5708 10.684 3.212 57.555 1.00 0.00 TIP3 H +ATOM 41390 H2 TIP3 5708 11.158 4.619 57.726 1.00 0.00 TIP3 H +ATOM 41391 OH2 TIP3 5709 11.739 6.958 55.881 1.00 0.00 TIP3 O +ATOM 41392 H1 TIP3 5709 11.475 7.663 55.252 1.00 0.00 TIP3 H +ATOM 41393 H2 TIP3 5709 12.704 6.932 55.702 1.00 0.00 TIP3 H +ATOM 41394 OH2 TIP3 5710 2.544 3.736 56.855 1.00 0.00 TIP3 O +ATOM 41395 H1 TIP3 5710 1.718 3.247 56.671 1.00 0.00 TIP3 H +ATOM 41396 H2 TIP3 5710 3.103 3.424 56.123 1.00 0.00 TIP3 H +ATOM 41397 OH2 TIP3 5711 5.281 -1.619 52.803 1.00 0.00 TIP3 O +ATOM 41398 H1 TIP3 5711 5.028 -0.671 52.732 1.00 0.00 TIP3 H +ATOM 41399 H2 TIP3 5711 4.511 -2.030 52.367 1.00 0.00 TIP3 H +ATOM 41400 OH2 TIP3 5712 6.300 2.740 56.136 1.00 0.00 TIP3 O +ATOM 41401 H1 TIP3 5712 5.740 2.745 56.927 1.00 0.00 TIP3 H +ATOM 41402 H2 TIP3 5712 5.567 2.527 55.502 1.00 0.00 TIP3 H +ATOM 41403 OH2 TIP3 5713 9.228 1.917 55.719 1.00 0.00 TIP3 O +ATOM 41404 H1 TIP3 5713 8.276 1.813 55.600 1.00 0.00 TIP3 H +ATOM 41405 H2 TIP3 5713 9.504 1.155 56.284 1.00 0.00 TIP3 H +ATOM 41406 OH2 TIP3 5714 10.673 0.430 57.443 1.00 0.00 TIP3 O +ATOM 41407 H1 TIP3 5714 10.784 -0.544 57.499 1.00 0.00 TIP3 H +ATOM 41408 H2 TIP3 5714 10.620 0.721 58.375 1.00 0.00 TIP3 H +ATOM 41409 OH2 TIP3 5715 0.511 1.736 56.647 1.00 0.00 TIP3 O +ATOM 41410 H1 TIP3 5715 0.808 1.021 56.059 1.00 0.00 TIP3 H +ATOM 41411 H2 TIP3 5715 0.535 1.340 57.544 1.00 0.00 TIP3 H +ATOM 41412 OH2 TIP3 5716 5.568 -2.115 55.535 1.00 0.00 TIP3 O +ATOM 41413 H1 TIP3 5716 6.126 -2.919 55.575 1.00 0.00 TIP3 H +ATOM 41414 H2 TIP3 5716 5.296 -2.146 54.597 1.00 0.00 TIP3 H +ATOM 41415 OH2 TIP3 5717 5.858 -0.556 57.695 1.00 0.00 TIP3 O +ATOM 41416 H1 TIP3 5717 5.700 -1.186 56.944 1.00 0.00 TIP3 H +ATOM 41417 H2 TIP3 5717 5.148 0.076 57.533 1.00 0.00 TIP3 H +ATOM 41418 OH2 TIP3 5718 5.260 16.288 40.909 1.00 0.00 TIP3 O +ATOM 41419 H1 TIP3 5718 6.233 16.324 40.952 1.00 0.00 TIP3 H +ATOM 41420 H2 TIP3 5718 5.143 16.842 40.129 1.00 0.00 TIP3 H +ATOM 41421 OH2 TIP3 5719 -1.168 10.881 40.336 1.00 0.00 TIP3 O +ATOM 41422 H1 TIP3 5719 -0.193 11.035 40.468 1.00 0.00 TIP3 H +ATOM 41423 H2 TIP3 5719 -1.123 10.382 39.478 1.00 0.00 TIP3 H +ATOM 41424 OH2 TIP3 5720 -2.481 16.267 45.199 1.00 0.00 TIP3 O +ATOM 41425 H1 TIP3 5720 -3.172 15.697 44.779 1.00 0.00 TIP3 H +ATOM 41426 H2 TIP3 5720 -2.113 15.606 45.833 1.00 0.00 TIP3 H +ATOM 41427 OH2 TIP3 5721 -1.218 14.669 46.795 1.00 0.00 TIP3 O +ATOM 41428 H1 TIP3 5721 -1.747 13.835 46.939 1.00 0.00 TIP3 H +ATOM 41429 H2 TIP3 5721 -1.207 14.835 47.756 1.00 0.00 TIP3 H +ATOM 41430 OH2 TIP3 5722 16.071 15.090 50.044 1.00 0.00 TIP3 O +ATOM 41431 H1 TIP3 5722 15.982 15.281 50.997 1.00 0.00 TIP3 H +ATOM 41432 H2 TIP3 5722 16.674 15.798 49.816 1.00 0.00 TIP3 H +ATOM 41433 OH2 TIP3 5723 15.362 14.715 52.965 1.00 0.00 TIP3 O +ATOM 41434 H1 TIP3 5723 15.035 13.859 52.634 1.00 0.00 TIP3 H +ATOM 41435 H2 TIP3 5723 15.965 14.442 53.675 1.00 0.00 TIP3 H +ATOM 41436 OH2 TIP3 5724 13.950 10.498 57.729 1.00 0.00 TIP3 O +ATOM 41437 H1 TIP3 5724 13.068 10.480 58.140 1.00 0.00 TIP3 H +ATOM 41438 H2 TIP3 5724 14.369 11.301 58.107 1.00 0.00 TIP3 H +ATOM 41439 OH2 TIP3 5725 15.429 8.731 43.016 1.00 0.00 TIP3 O +ATOM 41440 H1 TIP3 5725 16.165 9.251 43.393 1.00 0.00 TIP3 H +ATOM 41441 H2 TIP3 5725 15.255 8.135 43.787 1.00 0.00 TIP3 H +ATOM 41442 OH2 TIP3 5726 15.647 6.910 45.016 1.00 0.00 TIP3 O +ATOM 41443 H1 TIP3 5726 14.881 6.396 45.385 1.00 0.00 TIP3 H +ATOM 41444 H2 TIP3 5726 16.238 6.998 45.795 1.00 0.00 TIP3 H +ATOM 41445 OH2 TIP3 5727 15.426 9.537 50.021 1.00 0.00 TIP3 O +ATOM 41446 H1 TIP3 5727 16.233 9.193 49.610 1.00 0.00 TIP3 H +ATOM 41447 H2 TIP3 5727 15.544 10.499 49.863 1.00 0.00 TIP3 H +ATOM 41448 OH2 TIP3 5728 14.015 12.456 52.396 1.00 0.00 TIP3 O +ATOM 41449 H1 TIP3 5728 13.299 12.899 52.873 1.00 0.00 TIP3 H +ATOM 41450 H2 TIP3 5728 13.495 12.137 51.616 1.00 0.00 TIP3 H +ATOM 41451 OH2 TIP3 5729 15.934 6.620 41.408 1.00 0.00 TIP3 O +ATOM 41452 H1 TIP3 5729 15.202 6.786 40.772 1.00 0.00 TIP3 H +ATOM 41453 H2 TIP3 5729 15.725 7.225 42.154 1.00 0.00 TIP3 H +ATOM 41454 OH2 TIP3 5730 14.358 3.963 39.929 1.00 0.00 TIP3 O +ATOM 41455 H1 TIP3 5730 14.408 4.572 39.188 1.00 0.00 TIP3 H +ATOM 41456 H2 TIP3 5730 14.151 3.125 39.463 1.00 0.00 TIP3 H +ATOM 41457 OH2 TIP3 5731 13.494 5.353 45.605 1.00 0.00 TIP3 O +ATOM 41458 H1 TIP3 5731 13.329 4.400 45.494 1.00 0.00 TIP3 H +ATOM 41459 H2 TIP3 5731 13.211 5.501 46.531 1.00 0.00 TIP3 H +ATOM 41460 OH2 TIP3 5732 -1.521 7.461 49.736 1.00 0.00 TIP3 O +ATOM 41461 H1 TIP3 5732 -1.424 7.338 48.761 1.00 0.00 TIP3 H +ATOM 41462 H2 TIP3 5732 -0.612 7.230 50.007 1.00 0.00 TIP3 H +ATOM 41463 OH2 TIP3 5733 14.371 7.308 55.338 1.00 0.00 TIP3 O +ATOM 41464 H1 TIP3 5733 14.983 6.547 55.430 1.00 0.00 TIP3 H +ATOM 41465 H2 TIP3 5733 14.978 8.082 55.328 1.00 0.00 TIP3 H +ATOM 41466 OH2 TIP3 5734 15.844 5.200 55.889 1.00 0.00 TIP3 O +ATOM 41467 H1 TIP3 5734 14.948 4.813 55.796 1.00 0.00 TIP3 H +ATOM 41468 H2 TIP3 5734 16.401 4.400 55.894 1.00 0.00 TIP3 H +ATOM 41469 OH2 TIP3 5735 13.610 1.429 39.052 1.00 0.00 TIP3 O +ATOM 41470 H1 TIP3 5735 14.182 0.973 39.693 1.00 0.00 TIP3 H +ATOM 41471 H2 TIP3 5735 12.737 1.029 39.187 1.00 0.00 TIP3 H +ATOM 41472 OH2 TIP3 5736 13.151 3.040 43.887 1.00 0.00 TIP3 O +ATOM 41473 H1 TIP3 5736 13.372 2.152 44.231 1.00 0.00 TIP3 H +ATOM 41474 H2 TIP3 5736 14.017 3.396 43.684 1.00 0.00 TIP3 H +ATOM 41475 OH2 TIP3 5737 13.777 3.518 49.569 1.00 0.00 TIP3 O +ATOM 41476 H1 TIP3 5737 14.751 3.697 49.504 1.00 0.00 TIP3 H +ATOM 41477 H2 TIP3 5737 13.689 3.633 50.532 1.00 0.00 TIP3 H +ATOM 41478 OH2 TIP3 5738 13.831 4.181 52.203 1.00 0.00 TIP3 O +ATOM 41479 H1 TIP3 5738 12.983 4.480 52.587 1.00 0.00 TIP3 H +ATOM 41480 H2 TIP3 5738 14.332 5.023 52.058 1.00 0.00 TIP3 H +ATOM 41481 OH2 TIP3 5739 -1.875 2.761 55.871 1.00 0.00 TIP3 O +ATOM 41482 H1 TIP3 5739 -0.937 2.533 56.028 1.00 0.00 TIP3 H +ATOM 41483 H2 TIP3 5739 -2.341 1.926 56.086 1.00 0.00 TIP3 H +ATOM 41484 OH2 TIP3 5740 16.331 -1.613 57.644 1.00 0.00 TIP3 O +ATOM 41485 H1 TIP3 5740 16.471 -2.363 57.041 1.00 0.00 TIP3 H +ATOM 41486 H2 TIP3 5740 16.190 -0.895 56.984 1.00 0.00 TIP3 H +ATOM 41487 OH2 TIP3 5741 14.037 0.171 43.986 1.00 0.00 TIP3 O +ATOM 41488 H1 TIP3 5741 14.044 0.007 44.954 1.00 0.00 TIP3 H +ATOM 41489 H2 TIP3 5741 13.132 -0.034 43.693 1.00 0.00 TIP3 H +ATOM 41490 OH2 TIP3 5742 -0.676 1.042 48.699 1.00 0.00 TIP3 O +ATOM 41491 H1 TIP3 5742 -0.215 0.209 48.918 1.00 0.00 TIP3 H +ATOM 41492 H2 TIP3 5742 -0.100 1.732 49.045 1.00 0.00 TIP3 H +ATOM 41493 OH2 TIP3 5743 -2.356 4.023 49.759 1.00 0.00 TIP3 O +ATOM 41494 H1 TIP3 5743 -1.893 3.790 48.931 1.00 0.00 TIP3 H +ATOM 41495 H2 TIP3 5743 -1.901 4.854 49.941 1.00 0.00 TIP3 H +ATOM 41496 OH2 TIP3 5744 15.680 0.360 55.964 1.00 0.00 TIP3 O +ATOM 41497 H1 TIP3 5744 14.753 0.683 55.977 1.00 0.00 TIP3 H +ATOM 41498 H2 TIP3 5744 15.600 -0.175 55.155 1.00 0.00 TIP3 H +ATOM 41499 OH2 TIP3 5745 15.620 0.230 40.694 1.00 0.00 TIP3 O +ATOM 41500 H1 TIP3 5745 16.047 -0.431 40.106 1.00 0.00 TIP3 H +ATOM 41501 H2 TIP3 5745 16.297 0.922 40.717 1.00 0.00 TIP3 H +ATOM 41502 OH2 TIP3 5746 -2.038 0.246 43.731 1.00 0.00 TIP3 O +ATOM 41503 H1 TIP3 5746 -2.972 0.475 43.642 1.00 0.00 TIP3 H +ATOM 41504 H2 TIP3 5746 -1.634 0.840 43.073 1.00 0.00 TIP3 H +ATOM 41505 OH2 TIP3 5747 12.722 15.423 45.641 1.00 0.00 TIP3 O +ATOM 41506 H1 TIP3 5747 13.375 14.887 45.169 1.00 0.00 TIP3 H +ATOM 41507 H2 TIP3 5747 13.179 15.635 46.471 1.00 0.00 TIP3 H +ATOM 41508 OH2 TIP3 5748 -2.106 -1.075 52.064 1.00 0.00 TIP3 O +ATOM 41509 H1 TIP3 5748 -2.772 -1.280 52.741 1.00 0.00 TIP3 H +ATOM 41510 H2 TIP3 5748 -2.558 -0.387 51.528 1.00 0.00 TIP3 H +ATOM 41511 OH2 TIP3 5749 0.171 12.149 56.215 1.00 0.00 TIP3 O +ATOM 41512 H1 TIP3 5749 -0.667 12.369 55.772 1.00 0.00 TIP3 H +ATOM 41513 H2 TIP3 5749 -0.100 12.052 57.135 1.00 0.00 TIP3 H +ATOM 41514 OH2 TIP3 5750 3.048 13.180 52.539 1.00 0.00 TIP3 O +ATOM 41515 H1 TIP3 5750 2.754 14.059 52.254 1.00 0.00 TIP3 H +ATOM 41516 H2 TIP3 5750 3.976 13.233 52.228 1.00 0.00 TIP3 H +ATOM 41517 OH2 TIP3 5751 7.346 14.570 55.374 1.00 0.00 TIP3 O +ATOM 41518 H1 TIP3 5751 7.451 14.201 56.278 1.00 0.00 TIP3 H +ATOM 41519 H2 TIP3 5751 8.261 14.873 55.168 1.00 0.00 TIP3 H +ATOM 41520 OH2 TIP3 5752 9.635 15.828 54.787 1.00 0.00 TIP3 O +ATOM 41521 H1 TIP3 5752 10.379 15.300 54.460 1.00 0.00 TIP3 H +ATOM 41522 H2 TIP3 5752 10.041 16.315 55.523 1.00 0.00 TIP3 H +ATOM 41523 OH2 TIP3 5753 14.700 -1.537 53.860 1.00 0.00 TIP3 O +ATOM 41524 H1 TIP3 5753 13.874 -1.233 53.462 1.00 0.00 TIP3 H +ATOM 41525 H2 TIP3 5753 14.862 -2.379 53.375 1.00 0.00 TIP3 H +ATOM 41526 OH2 TIP3 5754 0.505 16.437 52.525 1.00 0.00 TIP3 O +ATOM 41527 H1 TIP3 5754 -0.244 16.903 52.110 1.00 0.00 TIP3 H +ATOM 41528 H2 TIP3 5754 0.179 16.220 53.404 1.00 0.00 TIP3 H +ATOM 41529 OH2 TIP3 5755 2.930 15.950 51.545 1.00 0.00 TIP3 O +ATOM 41530 H1 TIP3 5755 2.039 16.139 51.933 1.00 0.00 TIP3 H +ATOM 41531 H2 TIP3 5755 2.926 16.571 50.799 1.00 0.00 TIP3 H +ATOM 41532 OH2 TIP3 5756 7.675 15.877 50.727 1.00 0.00 TIP3 O +ATOM 41533 H1 TIP3 5756 7.145 16.423 50.119 1.00 0.00 TIP3 H +ATOM 41534 H2 TIP3 5756 7.802 16.492 51.481 1.00 0.00 TIP3 H +ATOM 41535 OH2 TIP3 5757 9.879 14.628 51.857 1.00 0.00 TIP3 O +ATOM 41536 H1 TIP3 5757 9.101 14.949 51.365 1.00 0.00 TIP3 H +ATOM 41537 H2 TIP3 5757 10.443 15.422 51.764 1.00 0.00 TIP3 H +ATOM 41538 OH2 TIP3 5758 12.339 16.312 52.057 1.00 0.00 TIP3 O +ATOM 41539 H1 TIP3 5758 12.505 17.228 51.744 1.00 0.00 TIP3 H +ATOM 41540 H2 TIP3 5758 12.738 15.844 51.269 1.00 0.00 TIP3 H +ATOM 41541 OH2 TIP3 5759 0.117 15.169 49.493 1.00 0.00 TIP3 O +ATOM 41542 H1 TIP3 5759 -0.203 14.604 50.233 1.00 0.00 TIP3 H +ATOM 41543 H2 TIP3 5759 0.777 14.592 49.066 1.00 0.00 TIP3 H +ATOM 41544 OH2 TIP3 5760 2.014 13.766 48.071 1.00 0.00 TIP3 O +ATOM 41545 H1 TIP3 5760 1.840 12.844 48.358 1.00 0.00 TIP3 H +ATOM 41546 H2 TIP3 5760 2.857 13.930 48.538 1.00 0.00 TIP3 H +ATOM 41547 OH2 TIP3 5761 4.661 14.219 48.996 1.00 0.00 TIP3 O +ATOM 41548 H1 TIP3 5761 4.741 13.279 48.758 1.00 0.00 TIP3 H +ATOM 41549 H2 TIP3 5761 4.665 14.192 49.965 1.00 0.00 TIP3 H +ATOM 41550 OH2 TIP3 5762 8.192 -0.261 48.320 1.00 0.00 TIP3 O +ATOM 41551 H1 TIP3 5762 7.338 -0.712 48.397 1.00 0.00 TIP3 H +ATOM 41552 H2 TIP3 5762 8.514 -0.520 47.455 1.00 0.00 TIP3 H +ATOM 41553 OH2 TIP3 5763 13.185 -2.010 48.188 1.00 0.00 TIP3 O +ATOM 41554 H1 TIP3 5763 13.865 -1.494 47.683 1.00 0.00 TIP3 H +ATOM 41555 H2 TIP3 5763 12.344 -1.734 47.759 1.00 0.00 TIP3 H +ATOM 41556 OH2 TIP3 5764 14.817 -0.793 46.416 1.00 0.00 TIP3 O +ATOM 41557 H1 TIP3 5764 15.554 -1.366 46.069 1.00 0.00 TIP3 H +ATOM 41558 H2 TIP3 5764 15.372 0.022 46.569 1.00 0.00 TIP3 H +ATOM 41559 OH2 TIP3 5765 0.464 -1.497 45.971 1.00 0.00 TIP3 O +ATOM 41560 H1 TIP3 5765 -0.348 -1.655 45.454 1.00 0.00 TIP3 H +ATOM 41561 H2 TIP3 5765 0.881 -2.378 45.896 1.00 0.00 TIP3 H +ATOM 41562 OH2 TIP3 5766 -0.816 -1.750 41.656 1.00 0.00 TIP3 O +ATOM 41563 H1 TIP3 5766 -0.288 -1.092 41.165 1.00 0.00 TIP3 H +ATOM 41564 H2 TIP3 5766 -1.344 -1.178 42.237 1.00 0.00 TIP3 H +ATOM 41565 OH2 TIP3 5767 4.945 -1.752 45.781 1.00 0.00 TIP3 O +ATOM 41566 H1 TIP3 5767 5.694 -1.141 45.683 1.00 0.00 TIP3 H +ATOM 41567 H2 TIP3 5767 4.804 -1.739 46.727 1.00 0.00 TIP3 H +ATOM 41568 OH2 TIP3 5768 10.748 -1.622 47.315 1.00 0.00 TIP3 O +ATOM 41569 H1 TIP3 5768 10.515 -1.326 46.423 1.00 0.00 TIP3 H +ATOM 41570 H2 TIP3 5768 10.216 -2.443 47.476 1.00 0.00 TIP3 H +ATOM 41571 OH2 TIP3 5769 11.551 -1.348 42.776 1.00 0.00 TIP3 O +ATOM 41572 H1 TIP3 5769 10.848 -0.660 42.861 1.00 0.00 TIP3 H +ATOM 41573 H2 TIP3 5769 11.089 -2.160 43.059 1.00 0.00 TIP3 H +ATOM 41574 OH2 TIP3 5770 -0.933 14.245 42.768 1.00 0.00 TIP3 O +ATOM 41575 H1 TIP3 5770 -1.545 14.193 42.005 1.00 0.00 TIP3 H +ATOM 41576 H2 TIP3 5770 -0.883 15.205 42.840 1.00 0.00 TIP3 H +ATOM 41577 OH2 TIP3 5771 0.994 0.169 40.192 1.00 0.00 TIP3 O +ATOM 41578 H1 TIP3 5771 1.563 -0.412 39.666 1.00 0.00 TIP3 H +ATOM 41579 H2 TIP3 5771 1.640 0.553 40.818 1.00 0.00 TIP3 H +ATOM 41580 OH2 TIP3 5772 6.028 0.431 42.639 1.00 0.00 TIP3 O +ATOM 41581 H1 TIP3 5772 6.294 -0.099 43.394 1.00 0.00 TIP3 H +ATOM 41582 H2 TIP3 5772 6.133 1.322 43.035 1.00 0.00 TIP3 H +ATOM 41583 OH2 TIP3 5773 7.983 15.571 41.004 1.00 0.00 TIP3 O +ATOM 41584 H1 TIP3 5773 8.935 15.700 40.841 1.00 0.00 TIP3 H +ATOM 41585 H2 TIP3 5773 7.771 14.988 40.246 1.00 0.00 TIP3 H +ATOM 41586 OH2 TIP3 5774 14.753 14.972 43.740 1.00 0.00 TIP3 O +ATOM 41587 H1 TIP3 5774 14.494 14.133 43.288 1.00 0.00 TIP3 H +ATOM 41588 H2 TIP3 5774 14.547 15.646 43.070 1.00 0.00 TIP3 H +ATOM 41589 OH2 TIP3 5775 0.252 -0.932 55.556 1.00 0.00 TIP3 O +ATOM 41590 H1 TIP3 5775 -0.058 -1.862 55.557 1.00 0.00 TIP3 H +ATOM 41591 H2 TIP3 5775 1.216 -1.025 55.734 1.00 0.00 TIP3 H +ATOM 41592 OH2 TIP3 5776 2.284 -1.596 57.160 1.00 0.00 TIP3 O +ATOM 41593 H1 TIP3 5776 3.175 -1.859 56.851 1.00 0.00 TIP3 H +ATOM 41594 H2 TIP3 5776 2.013 -2.473 57.498 1.00 0.00 TIP3 H +ATOM 41595 OH2 TIP3 5777 0.976 15.306 39.638 1.00 0.00 TIP3 O +ATOM 41596 H1 TIP3 5777 0.622 15.460 40.524 1.00 0.00 TIP3 H +ATOM 41597 H2 TIP3 5777 1.673 14.644 39.807 1.00 0.00 TIP3 H +ATOM 41598 OH2 TIP3 5778 10.743 -2.232 57.245 1.00 0.00 TIP3 O +ATOM 41599 H1 TIP3 5778 10.785 -2.718 58.087 1.00 0.00 TIP3 H +ATOM 41600 H2 TIP3 5778 11.651 -2.291 56.889 1.00 0.00 TIP3 H +ATOM 41601 OH2 TIP3 5779 13.877 13.736 55.922 1.00 0.00 TIP3 O +ATOM 41602 H1 TIP3 5779 13.157 13.669 55.268 1.00 0.00 TIP3 H +ATOM 41603 H2 TIP3 5779 13.879 14.707 56.054 1.00 0.00 TIP3 H +ATOM 41604 OH2 TIP3 5780 28.388 7.662 45.807 1.00 0.00 TIP3 O +ATOM 41605 H1 TIP3 5780 28.335 8.643 45.824 1.00 0.00 TIP3 H +ATOM 41606 H2 TIP3 5780 27.616 7.434 45.270 1.00 0.00 TIP3 H +ATOM 41607 OH2 TIP3 5781 27.171 6.938 49.320 1.00 0.00 TIP3 O +ATOM 41608 H1 TIP3 5781 27.361 6.328 50.029 1.00 0.00 TIP3 H +ATOM 41609 H2 TIP3 5781 26.884 6.406 48.551 1.00 0.00 TIP3 H +ATOM 41610 OH2 TIP3 5782 19.570 6.592 50.870 1.00 0.00 TIP3 O +ATOM 41611 H1 TIP3 5782 19.657 5.884 51.537 1.00 0.00 TIP3 H +ATOM 41612 H2 TIP3 5782 20.320 7.154 51.121 1.00 0.00 TIP3 H +ATOM 41613 OH2 TIP3 5783 30.900 9.862 47.635 1.00 0.00 TIP3 O +ATOM 41614 H1 TIP3 5783 30.470 9.154 48.114 1.00 0.00 TIP3 H +ATOM 41615 H2 TIP3 5783 30.920 10.567 48.304 1.00 0.00 TIP3 H +ATOM 41616 OH2 TIP3 5784 20.474 10.993 49.403 1.00 0.00 TIP3 O +ATOM 41617 H1 TIP3 5784 20.207 10.120 49.059 1.00 0.00 TIP3 H +ATOM 41618 H2 TIP3 5784 21.440 10.890 49.384 1.00 0.00 TIP3 H +ATOM 41619 OH2 TIP3 5785 17.153 4.548 44.853 1.00 0.00 TIP3 O +ATOM 41620 H1 TIP3 5785 16.720 5.417 44.819 1.00 0.00 TIP3 H +ATOM 41621 H2 TIP3 5785 16.563 4.020 44.301 1.00 0.00 TIP3 H +ATOM 41622 OH2 TIP3 5786 17.913 6.833 47.064 1.00 0.00 TIP3 O +ATOM 41623 H1 TIP3 5786 18.153 5.971 47.461 1.00 0.00 TIP3 H +ATOM 41624 H2 TIP3 5786 18.548 6.944 46.342 1.00 0.00 TIP3 H +ATOM 41625 OH2 TIP3 5787 28.040 15.045 47.813 1.00 0.00 TIP3 O +ATOM 41626 H1 TIP3 5787 28.694 14.342 47.583 1.00 0.00 TIP3 H +ATOM 41627 H2 TIP3 5787 27.727 14.719 48.664 1.00 0.00 TIP3 H +ATOM 41628 OH2 TIP3 5788 25.623 9.286 49.904 1.00 0.00 TIP3 O +ATOM 41629 H1 TIP3 5788 25.861 8.749 49.124 1.00 0.00 TIP3 H +ATOM 41630 H2 TIP3 5788 26.521 9.405 50.244 1.00 0.00 TIP3 H +ATOM 41631 OH2 TIP3 5789 34.177 1.003 50.477 1.00 0.00 TIP3 O +ATOM 41632 H1 TIP3 5789 34.388 1.560 51.258 1.00 0.00 TIP3 H +ATOM 41633 H2 TIP3 5789 34.810 1.361 49.833 1.00 0.00 TIP3 H +ATOM 41634 OH2 TIP3 5790 28.712 3.748 50.123 1.00 0.00 TIP3 O +ATOM 41635 H1 TIP3 5790 29.013 2.811 50.155 1.00 0.00 TIP3 H +ATOM 41636 H2 TIP3 5790 28.776 3.874 49.150 1.00 0.00 TIP3 H +ATOM 41637 OH2 TIP3 5791 21.872 1.856 47.310 1.00 0.00 TIP3 O +ATOM 41638 H1 TIP3 5791 22.012 2.681 46.802 1.00 0.00 TIP3 H +ATOM 41639 H2 TIP3 5791 21.485 1.284 46.614 1.00 0.00 TIP3 H +ATOM 41640 OH2 TIP3 5792 29.575 2.011 45.748 1.00 0.00 TIP3 O +ATOM 41641 H1 TIP3 5792 30.214 1.564 46.349 1.00 0.00 TIP3 H +ATOM 41642 H2 TIP3 5792 30.213 2.491 45.193 1.00 0.00 TIP3 H +ATOM 41643 OH2 TIP3 5793 18.484 4.276 48.045 1.00 0.00 TIP3 O +ATOM 41644 H1 TIP3 5793 19.151 3.755 48.527 1.00 0.00 TIP3 H +ATOM 41645 H2 TIP3 5793 18.645 3.956 47.143 1.00 0.00 TIP3 H +ATOM 41646 OH2 TIP3 5794 23.634 5.820 47.442 1.00 0.00 TIP3 O +ATOM 41647 H1 TIP3 5794 24.350 5.225 47.714 1.00 0.00 TIP3 H +ATOM 41648 H2 TIP3 5794 23.148 5.221 46.841 1.00 0.00 TIP3 H +ATOM 41649 OH2 TIP3 5795 34.669 2.410 52.770 1.00 0.00 TIP3 O +ATOM 41650 H1 TIP3 5795 34.021 3.139 52.662 1.00 0.00 TIP3 H +ATOM 41651 H2 TIP3 5795 34.666 2.325 53.734 1.00 0.00 TIP3 H +ATOM 41652 OH2 TIP3 5796 20.815 0.759 51.353 1.00 0.00 TIP3 O +ATOM 41653 H1 TIP3 5796 20.527 1.338 50.609 1.00 0.00 TIP3 H +ATOM 41654 H2 TIP3 5796 20.147 0.992 52.031 1.00 0.00 TIP3 H +ATOM 41655 OH2 TIP3 5797 28.056 10.238 44.934 1.00 0.00 TIP3 O +ATOM 41656 H1 TIP3 5797 27.840 10.006 44.024 1.00 0.00 TIP3 H +ATOM 41657 H2 TIP3 5797 27.802 11.187 44.962 1.00 0.00 TIP3 H +ATOM 41658 OH2 TIP3 5798 23.336 8.416 51.602 1.00 0.00 TIP3 O +ATOM 41659 H1 TIP3 5798 22.597 9.024 51.833 1.00 0.00 TIP3 H +ATOM 41660 H2 TIP3 5798 23.972 9.032 51.220 1.00 0.00 TIP3 H +ATOM 41661 OH2 TIP3 5799 31.469 1.359 47.709 1.00 0.00 TIP3 O +ATOM 41662 H1 TIP3 5799 31.222 0.552 48.178 1.00 0.00 TIP3 H +ATOM 41663 H2 TIP3 5799 32.140 1.733 48.300 1.00 0.00 TIP3 H +ATOM 41664 OH2 TIP3 5800 20.405 2.610 49.405 1.00 0.00 TIP3 O +ATOM 41665 H1 TIP3 5800 21.008 3.320 49.709 1.00 0.00 TIP3 H +ATOM 41666 H2 TIP3 5800 20.912 2.234 48.641 1.00 0.00 TIP3 H +ATOM 41667 OH2 TIP3 5801 21.793 10.438 52.414 1.00 0.00 TIP3 O +ATOM 41668 H1 TIP3 5801 21.696 11.351 52.081 1.00 0.00 TIP3 H +ATOM 41669 H2 TIP3 5801 20.905 10.307 52.845 1.00 0.00 TIP3 H +ATOM 41670 OH2 TIP3 5802 17.809 9.998 43.146 1.00 0.00 TIP3 O +ATOM 41671 H1 TIP3 5802 17.642 10.520 42.356 1.00 0.00 TIP3 H +ATOM 41672 H2 TIP3 5802 17.913 10.742 43.785 1.00 0.00 TIP3 H +ATOM 41673 OH2 TIP3 5803 31.409 11.694 50.000 1.00 0.00 TIP3 O +ATOM 41674 H1 TIP3 5803 30.446 11.859 50.040 1.00 0.00 TIP3 H +ATOM 41675 H2 TIP3 5803 31.731 12.586 49.765 1.00 0.00 TIP3 H +ATOM 41676 OH2 TIP3 5804 31.740 -0.027 51.359 1.00 0.00 TIP3 O +ATOM 41677 H1 TIP3 5804 31.033 0.624 51.243 1.00 0.00 TIP3 H +ATOM 41678 H2 TIP3 5804 32.477 0.373 50.852 1.00 0.00 TIP3 H +ATOM 41679 OH2 TIP3 5805 24.653 -1.884 48.821 1.00 0.00 TIP3 O +ATOM 41680 H1 TIP3 5805 24.546 -2.852 48.745 1.00 0.00 TIP3 H +ATOM 41681 H2 TIP3 5805 23.776 -1.596 49.156 1.00 0.00 TIP3 H +ATOM 41682 OH2 TIP3 5806 29.705 13.467 46.563 1.00 0.00 TIP3 O +ATOM 41683 H1 TIP3 5806 30.117 12.749 46.039 1.00 0.00 TIP3 H +ATOM 41684 H2 TIP3 5806 30.185 14.252 46.216 1.00 0.00 TIP3 H +ATOM 41685 OH2 TIP3 5807 30.940 11.401 45.074 1.00 0.00 TIP3 O +ATOM 41686 H1 TIP3 5807 30.606 10.717 44.476 1.00 0.00 TIP3 H +ATOM 41687 H2 TIP3 5807 30.964 10.918 45.919 1.00 0.00 TIP3 H +ATOM 41688 OH2 TIP3 5808 32.547 9.991 53.556 1.00 0.00 TIP3 O +ATOM 41689 H1 TIP3 5808 32.611 9.332 52.833 1.00 0.00 TIP3 H +ATOM 41690 H2 TIP3 5808 32.722 10.844 53.111 1.00 0.00 TIP3 H +ATOM 41691 OH2 TIP3 5809 27.011 6.866 43.320 1.00 0.00 TIP3 O +ATOM 41692 H1 TIP3 5809 26.339 7.504 43.013 1.00 0.00 TIP3 H +ATOM 41693 H2 TIP3 5809 27.769 7.037 42.740 1.00 0.00 TIP3 H +ATOM 41694 OH2 TIP3 5810 26.859 4.862 40.712 1.00 0.00 TIP3 O +ATOM 41695 H1 TIP3 5810 27.613 5.045 41.295 1.00 0.00 TIP3 H +ATOM 41696 H2 TIP3 5810 27.263 4.347 40.002 1.00 0.00 TIP3 H +ATOM 41697 OH2 TIP3 5811 34.508 6.424 51.616 1.00 0.00 TIP3 O +ATOM 41698 H1 TIP3 5811 33.724 7.027 51.636 1.00 0.00 TIP3 H +ATOM 41699 H2 TIP3 5811 34.744 6.480 50.675 1.00 0.00 TIP3 H +ATOM 41700 OH2 TIP3 5812 30.423 7.046 44.265 1.00 0.00 TIP3 O +ATOM 41701 H1 TIP3 5812 29.721 7.315 44.909 1.00 0.00 TIP3 H +ATOM 41702 H2 TIP3 5812 30.992 6.466 44.807 1.00 0.00 TIP3 H +ATOM 41703 OH2 TIP3 5813 30.420 5.253 53.414 1.00 0.00 TIP3 O +ATOM 41704 H1 TIP3 5813 30.453 6.070 53.939 1.00 0.00 TIP3 H +ATOM 41705 H2 TIP3 5813 29.829 5.582 52.709 1.00 0.00 TIP3 H +ATOM 41706 OH2 TIP3 5814 22.096 7.747 46.191 1.00 0.00 TIP3 O +ATOM 41707 H1 TIP3 5814 21.793 7.353 45.337 1.00 0.00 TIP3 H +ATOM 41708 H2 TIP3 5814 22.723 7.065 46.520 1.00 0.00 TIP3 H +ATOM 41709 OH2 TIP3 5815 23.404 11.085 48.919 1.00 0.00 TIP3 O +ATOM 41710 H1 TIP3 5815 23.421 10.713 48.025 1.00 0.00 TIP3 H +ATOM 41711 H2 TIP3 5815 24.223 10.768 49.315 1.00 0.00 TIP3 H +ATOM 41712 OH2 TIP3 5816 22.487 6.428 49.897 1.00 0.00 TIP3 O +ATOM 41713 H1 TIP3 5816 22.907 6.590 49.027 1.00 0.00 TIP3 H +ATOM 41714 H2 TIP3 5816 22.787 7.186 50.437 1.00 0.00 TIP3 H +ATOM 41715 OH2 TIP3 5817 28.818 12.080 50.528 1.00 0.00 TIP3 O +ATOM 41716 H1 TIP3 5817 28.578 12.785 51.156 1.00 0.00 TIP3 H +ATOM 41717 H2 TIP3 5817 28.683 11.230 50.981 1.00 0.00 TIP3 H +ATOM 41718 OH2 TIP3 5818 23.388 10.955 54.528 1.00 0.00 TIP3 O +ATOM 41719 H1 TIP3 5818 22.906 11.625 55.067 1.00 0.00 TIP3 H +ATOM 41720 H2 TIP3 5818 22.697 10.730 53.858 1.00 0.00 TIP3 H +ATOM 41721 OH2 TIP3 5819 29.401 6.396 41.876 1.00 0.00 TIP3 O +ATOM 41722 H1 TIP3 5819 29.856 6.466 42.758 1.00 0.00 TIP3 H +ATOM 41723 H2 TIP3 5819 30.042 6.867 41.292 1.00 0.00 TIP3 H +ATOM 41724 OH2 TIP3 5820 20.339 7.091 53.553 1.00 0.00 TIP3 O +ATOM 41725 H1 TIP3 5820 20.424 7.725 54.309 1.00 0.00 TIP3 H +ATOM 41726 H2 TIP3 5820 19.373 7.130 53.479 1.00 0.00 TIP3 H +ATOM 41727 OH2 TIP3 5821 27.072 12.999 45.418 1.00 0.00 TIP3 O +ATOM 41728 H1 TIP3 5821 27.503 13.361 46.203 1.00 0.00 TIP3 H +ATOM 41729 H2 TIP3 5821 26.521 13.748 45.143 1.00 0.00 TIP3 H +ATOM 41730 OH2 TIP3 5822 21.610 12.857 55.348 1.00 0.00 TIP3 O +ATOM 41731 H1 TIP3 5822 21.534 12.958 54.375 1.00 0.00 TIP3 H +ATOM 41732 H2 TIP3 5822 20.661 12.785 55.595 1.00 0.00 TIP3 H +ATOM 41733 OH2 TIP3 5823 32.629 -2.538 41.483 1.00 0.00 TIP3 O +ATOM 41734 H1 TIP3 5823 31.986 -2.142 42.116 1.00 0.00 TIP3 H +ATOM 41735 H2 TIP3 5823 33.075 -1.677 41.275 1.00 0.00 TIP3 H +ATOM 41736 OH2 TIP3 5824 21.032 6.748 43.819 1.00 0.00 TIP3 O +ATOM 41737 H1 TIP3 5824 20.756 7.530 43.309 1.00 0.00 TIP3 H +ATOM 41738 H2 TIP3 5824 20.420 6.060 43.545 1.00 0.00 TIP3 H +ATOM 41739 OH2 TIP3 5825 34.185 12.433 40.157 1.00 0.00 TIP3 O +ATOM 41740 H1 TIP3 5825 34.425 13.350 40.363 1.00 0.00 TIP3 H +ATOM 41741 H2 TIP3 5825 35.085 12.031 40.203 1.00 0.00 TIP3 H +ATOM 41742 OH2 TIP3 5826 17.097 9.215 52.711 1.00 0.00 TIP3 O +ATOM 41743 H1 TIP3 5826 16.708 9.115 51.829 1.00 0.00 TIP3 H +ATOM 41744 H2 TIP3 5826 17.265 8.274 52.934 1.00 0.00 TIP3 H +ATOM 41745 OH2 TIP3 5827 16.929 11.954 49.489 1.00 0.00 TIP3 O +ATOM 41746 H1 TIP3 5827 17.891 11.886 49.454 1.00 0.00 TIP3 H +ATOM 41747 H2 TIP3 5827 16.811 12.807 49.938 1.00 0.00 TIP3 H +ATOM 41748 OH2 TIP3 5828 35.168 12.670 55.173 1.00 0.00 TIP3 O +ATOM 41749 H1 TIP3 5828 35.043 11.716 55.151 1.00 0.00 TIP3 H +ATOM 41750 H2 TIP3 5828 34.295 12.931 55.558 1.00 0.00 TIP3 H +ATOM 41751 OH2 TIP3 5829 25.944 12.398 54.290 1.00 0.00 TIP3 O +ATOM 41752 H1 TIP3 5829 26.005 13.263 54.771 1.00 0.00 TIP3 H +ATOM 41753 H2 TIP3 5829 25.064 12.051 54.529 1.00 0.00 TIP3 H +ATOM 41754 OH2 TIP3 5830 26.594 15.910 43.792 1.00 0.00 TIP3 O +ATOM 41755 H1 TIP3 5830 26.450 15.860 42.829 1.00 0.00 TIP3 H +ATOM 41756 H2 TIP3 5830 26.565 16.869 43.969 1.00 0.00 TIP3 H +ATOM 41757 OH2 TIP3 5831 19.998 14.681 45.500 1.00 0.00 TIP3 O +ATOM 41758 H1 TIP3 5831 20.368 14.550 46.413 1.00 0.00 TIP3 H +ATOM 41759 H2 TIP3 5831 19.140 14.250 45.541 1.00 0.00 TIP3 H +ATOM 41760 OH2 TIP3 5832 29.546 15.085 40.786 1.00 0.00 TIP3 O +ATOM 41761 H1 TIP3 5832 30.095 14.398 40.358 1.00 0.00 TIP3 H +ATOM 41762 H2 TIP3 5832 29.665 14.902 41.738 1.00 0.00 TIP3 H +ATOM 41763 OH2 TIP3 5833 29.313 15.019 43.549 1.00 0.00 TIP3 O +ATOM 41764 H1 TIP3 5833 28.358 15.180 43.700 1.00 0.00 TIP3 H +ATOM 41765 H2 TIP3 5833 29.506 14.312 44.174 1.00 0.00 TIP3 H +ATOM 41766 OH2 TIP3 5834 32.297 4.100 55.624 1.00 0.00 TIP3 O +ATOM 41767 H1 TIP3 5834 31.801 4.552 54.920 1.00 0.00 TIP3 H +ATOM 41768 H2 TIP3 5834 32.245 3.181 55.325 1.00 0.00 TIP3 H +ATOM 41769 OH2 TIP3 5835 19.455 10.535 53.617 1.00 0.00 TIP3 O +ATOM 41770 H1 TIP3 5835 19.654 10.196 54.513 1.00 0.00 TIP3 H +ATOM 41771 H2 TIP3 5835 18.581 10.143 53.405 1.00 0.00 TIP3 H +ATOM 41772 OH2 TIP3 5836 22.141 -0.961 49.555 1.00 0.00 TIP3 O +ATOM 41773 H1 TIP3 5836 21.237 -1.132 49.209 1.00 0.00 TIP3 H +ATOM 41774 H2 TIP3 5836 21.971 -0.157 50.072 1.00 0.00 TIP3 H +ATOM 41775 OH2 TIP3 5837 26.759 -1.345 52.940 1.00 0.00 TIP3 O +ATOM 41776 H1 TIP3 5837 27.166 -1.785 53.712 1.00 0.00 TIP3 H +ATOM 41777 H2 TIP3 5837 25.789 -1.448 53.103 1.00 0.00 TIP3 H +ATOM 41778 OH2 TIP3 5838 29.977 2.526 53.771 1.00 0.00 TIP3 O +ATOM 41779 H1 TIP3 5838 29.498 2.299 54.608 1.00 0.00 TIP3 H +ATOM 41780 H2 TIP3 5838 29.887 3.487 53.658 1.00 0.00 TIP3 H +ATOM 41781 OH2 TIP3 5839 30.801 7.377 39.802 1.00 0.00 TIP3 O +ATOM 41782 H1 TIP3 5839 30.862 7.229 38.825 1.00 0.00 TIP3 H +ATOM 41783 H2 TIP3 5839 31.677 7.813 39.880 1.00 0.00 TIP3 H +ATOM 41784 OH2 TIP3 5840 26.402 1.285 40.256 1.00 0.00 TIP3 O +ATOM 41785 H1 TIP3 5840 26.063 1.193 41.163 1.00 0.00 TIP3 H +ATOM 41786 H2 TIP3 5840 26.125 0.414 39.918 1.00 0.00 TIP3 H +ATOM 41787 OH2 TIP3 5841 22.243 3.995 50.903 1.00 0.00 TIP3 O +ATOM 41788 H1 TIP3 5841 21.465 3.978 51.495 1.00 0.00 TIP3 H +ATOM 41789 H2 TIP3 5841 22.129 4.871 50.459 1.00 0.00 TIP3 H +ATOM 41790 OH2 TIP3 5842 22.187 4.059 45.698 1.00 0.00 TIP3 O +ATOM 41791 H1 TIP3 5842 21.234 3.871 45.581 1.00 0.00 TIP3 H +ATOM 41792 H2 TIP3 5842 22.535 3.798 44.822 1.00 0.00 TIP3 H +ATOM 41793 OH2 TIP3 5843 27.732 4.607 44.468 1.00 0.00 TIP3 O +ATOM 41794 H1 TIP3 5843 27.336 5.425 44.089 1.00 0.00 TIP3 H +ATOM 41795 H2 TIP3 5843 28.404 4.383 43.804 1.00 0.00 TIP3 H +ATOM 41796 OH2 TIP3 5844 26.745 4.792 55.855 1.00 0.00 TIP3 O +ATOM 41797 H1 TIP3 5844 26.241 4.026 56.217 1.00 0.00 TIP3 H +ATOM 41798 H2 TIP3 5844 27.570 4.732 56.375 1.00 0.00 TIP3 H +ATOM 41799 OH2 TIP3 5845 28.670 4.127 47.368 1.00 0.00 TIP3 O +ATOM 41800 H1 TIP3 5845 28.451 4.683 46.599 1.00 0.00 TIP3 H +ATOM 41801 H2 TIP3 5845 28.826 3.282 46.889 1.00 0.00 TIP3 H +ATOM 41802 OH2 TIP3 5846 19.824 4.187 52.466 1.00 0.00 TIP3 O +ATOM 41803 H1 TIP3 5846 19.978 4.629 53.320 1.00 0.00 TIP3 H +ATOM 41804 H2 TIP3 5846 19.396 3.359 52.729 1.00 0.00 TIP3 H +ATOM 41805 OH2 TIP3 5847 23.200 1.618 39.352 1.00 0.00 TIP3 O +ATOM 41806 H1 TIP3 5847 22.759 1.221 40.135 1.00 0.00 TIP3 H +ATOM 41807 H2 TIP3 5847 22.470 2.069 38.907 1.00 0.00 TIP3 H +ATOM 41808 OH2 TIP3 5848 16.495 1.206 46.535 1.00 0.00 TIP3 O +ATOM 41809 H1 TIP3 5848 17.194 1.245 47.223 1.00 0.00 TIP3 H +ATOM 41810 H2 TIP3 5848 16.971 0.957 45.724 1.00 0.00 TIP3 H +ATOM 41811 OH2 TIP3 5849 17.772 2.025 41.872 1.00 0.00 TIP3 O +ATOM 41812 H1 TIP3 5849 18.305 2.589 41.277 1.00 0.00 TIP3 H +ATOM 41813 H2 TIP3 5849 17.091 2.676 42.143 1.00 0.00 TIP3 H +ATOM 41814 OH2 TIP3 5850 28.093 5.802 51.947 1.00 0.00 TIP3 O +ATOM 41815 H1 TIP3 5850 28.537 5.111 51.411 1.00 0.00 TIP3 H +ATOM 41816 H2 TIP3 5850 27.676 5.291 52.675 1.00 0.00 TIP3 H +ATOM 41817 OH2 TIP3 5851 24.782 1.716 46.753 1.00 0.00 TIP3 O +ATOM 41818 H1 TIP3 5851 23.833 1.620 46.964 1.00 0.00 TIP3 H +ATOM 41819 H2 TIP3 5851 25.230 1.352 47.528 1.00 0.00 TIP3 H +ATOM 41820 OH2 TIP3 5852 19.541 3.196 45.602 1.00 0.00 TIP3 O +ATOM 41821 H1 TIP3 5852 18.681 3.388 45.170 1.00 0.00 TIP3 H +ATOM 41822 H2 TIP3 5852 19.821 2.365 45.171 1.00 0.00 TIP3 H +ATOM 41823 OH2 TIP3 5853 23.172 3.258 43.203 1.00 0.00 TIP3 O +ATOM 41824 H1 TIP3 5853 24.134 3.357 43.331 1.00 0.00 TIP3 H +ATOM 41825 H2 TIP3 5853 22.940 3.940 42.549 1.00 0.00 TIP3 H +ATOM 41826 OH2 TIP3 5854 29.142 0.962 49.905 1.00 0.00 TIP3 O +ATOM 41827 H1 TIP3 5854 28.492 0.867 50.632 1.00 0.00 TIP3 H +ATOM 41828 H2 TIP3 5854 28.692 0.552 49.148 1.00 0.00 TIP3 H +ATOM 41829 OH2 TIP3 5855 21.920 4.427 40.792 1.00 0.00 TIP3 O +ATOM 41830 H1 TIP3 5855 21.371 4.042 40.086 1.00 0.00 TIP3 H +ATOM 41831 H2 TIP3 5855 22.729 4.646 40.304 1.00 0.00 TIP3 H +ATOM 41832 OH2 TIP3 5856 32.299 16.638 56.151 1.00 0.00 TIP3 O +ATOM 41833 H1 TIP3 5856 32.720 16.942 55.337 1.00 0.00 TIP3 H +ATOM 41834 H2 TIP3 5856 32.978 16.774 56.831 1.00 0.00 TIP3 H +ATOM 41835 OH2 TIP3 5857 20.093 8.740 55.577 1.00 0.00 TIP3 O +ATOM 41836 H1 TIP3 5857 20.688 9.223 56.203 1.00 0.00 TIP3 H +ATOM 41837 H2 TIP3 5857 19.347 8.900 56.196 1.00 0.00 TIP3 H +ATOM 41838 OH2 TIP3 5858 25.966 4.362 48.395 1.00 0.00 TIP3 O +ATOM 41839 H1 TIP3 5858 26.625 3.896 47.854 1.00 0.00 TIP3 H +ATOM 41840 H2 TIP3 5858 25.649 3.657 48.973 1.00 0.00 TIP3 H +ATOM 41841 OH2 TIP3 5859 21.027 0.554 45.050 1.00 0.00 TIP3 O +ATOM 41842 H1 TIP3 5859 20.692 -0.361 45.079 1.00 0.00 TIP3 H +ATOM 41843 H2 TIP3 5859 21.820 0.439 44.508 1.00 0.00 TIP3 H +ATOM 41844 OH2 TIP3 5860 24.596 2.710 51.021 1.00 0.00 TIP3 O +ATOM 41845 H1 TIP3 5860 23.729 3.178 51.098 1.00 0.00 TIP3 H +ATOM 41846 H2 TIP3 5860 25.033 2.917 51.861 1.00 0.00 TIP3 H +ATOM 41847 OH2 TIP3 5861 25.251 8.895 42.729 1.00 0.00 TIP3 O +ATOM 41848 H1 TIP3 5861 24.423 8.479 42.387 1.00 0.00 TIP3 H +ATOM 41849 H2 TIP3 5861 24.984 9.131 43.645 1.00 0.00 TIP3 H +ATOM 41850 OH2 TIP3 5862 32.519 8.148 51.489 1.00 0.00 TIP3 O +ATOM 41851 H1 TIP3 5862 32.959 8.721 50.831 1.00 0.00 TIP3 H +ATOM 41852 H2 TIP3 5862 31.613 8.137 51.108 1.00 0.00 TIP3 H +ATOM 41853 OH2 TIP3 5863 29.020 1.764 40.959 1.00 0.00 TIP3 O +ATOM 41854 H1 TIP3 5863 28.078 1.894 40.744 1.00 0.00 TIP3 H +ATOM 41855 H2 TIP3 5863 29.364 2.621 41.278 1.00 0.00 TIP3 H +ATOM 41856 OH2 TIP3 5864 26.665 8.964 54.132 1.00 0.00 TIP3 O +ATOM 41857 H1 TIP3 5864 26.400 8.452 54.919 1.00 0.00 TIP3 H +ATOM 41858 H2 TIP3 5864 26.442 9.844 54.443 1.00 0.00 TIP3 H +ATOM 41859 OH2 TIP3 5865 29.758 3.777 42.489 1.00 0.00 TIP3 O +ATOM 41860 H1 TIP3 5865 30.608 3.538 42.933 1.00 0.00 TIP3 H +ATOM 41861 H2 TIP3 5865 29.989 4.565 41.983 1.00 0.00 TIP3 H +ATOM 41862 OH2 TIP3 5866 20.375 8.374 48.524 1.00 0.00 TIP3 O +ATOM 41863 H1 TIP3 5866 21.021 8.259 47.804 1.00 0.00 TIP3 H +ATOM 41864 H2 TIP3 5866 20.408 7.522 48.988 1.00 0.00 TIP3 H +ATOM 41865 OH2 TIP3 5867 27.314 10.392 41.749 1.00 0.00 TIP3 O +ATOM 41866 H1 TIP3 5867 26.999 11.263 42.083 1.00 0.00 TIP3 H +ATOM 41867 H2 TIP3 5867 26.573 9.811 42.020 1.00 0.00 TIP3 H +ATOM 41868 OH2 TIP3 5868 17.341 6.767 53.739 1.00 0.00 TIP3 O +ATOM 41869 H1 TIP3 5868 17.490 6.368 54.620 1.00 0.00 TIP3 H +ATOM 41870 H2 TIP3 5868 16.733 6.130 53.325 1.00 0.00 TIP3 H +ATOM 41871 OH2 TIP3 5869 24.329 6.300 55.919 1.00 0.00 TIP3 O +ATOM 41872 H1 TIP3 5869 24.015 5.950 55.071 1.00 0.00 TIP3 H +ATOM 41873 H2 TIP3 5869 25.251 5.983 55.939 1.00 0.00 TIP3 H +ATOM 41874 OH2 TIP3 5870 29.005 11.608 53.950 1.00 0.00 TIP3 O +ATOM 41875 H1 TIP3 5870 28.178 12.056 53.778 1.00 0.00 TIP3 H +ATOM 41876 H2 TIP3 5870 29.099 11.926 54.879 1.00 0.00 TIP3 H +ATOM 41877 OH2 TIP3 5871 34.719 3.844 42.299 1.00 0.00 TIP3 O +ATOM 41878 H1 TIP3 5871 34.152 3.529 41.566 1.00 0.00 TIP3 H +ATOM 41879 H2 TIP3 5871 34.767 4.785 42.023 1.00 0.00 TIP3 H +ATOM 41880 OH2 TIP3 5872 34.642 9.600 55.134 1.00 0.00 TIP3 O +ATOM 41881 H1 TIP3 5872 33.758 9.898 54.804 1.00 0.00 TIP3 H +ATOM 41882 H2 TIP3 5872 35.203 9.801 54.358 1.00 0.00 TIP3 H +ATOM 41883 OH2 TIP3 5873 32.930 12.663 42.657 1.00 0.00 TIP3 O +ATOM 41884 H1 TIP3 5873 32.640 11.831 43.049 1.00 0.00 TIP3 H +ATOM 41885 H2 TIP3 5873 33.332 12.405 41.811 1.00 0.00 TIP3 H +ATOM 41886 OH2 TIP3 5874 30.206 7.462 49.849 1.00 0.00 TIP3 O +ATOM 41887 H1 TIP3 5874 29.287 7.287 49.612 1.00 0.00 TIP3 H +ATOM 41888 H2 TIP3 5874 30.673 6.767 49.338 1.00 0.00 TIP3 H +ATOM 41889 OH2 TIP3 5875 22.747 11.811 45.882 1.00 0.00 TIP3 O +ATOM 41890 H1 TIP3 5875 23.220 12.652 45.759 1.00 0.00 TIP3 H +ATOM 41891 H2 TIP3 5875 21.858 12.060 45.588 1.00 0.00 TIP3 H +ATOM 41892 OH2 TIP3 5876 18.541 6.611 40.460 1.00 0.00 TIP3 O +ATOM 41893 H1 TIP3 5876 19.111 7.266 40.910 1.00 0.00 TIP3 H +ATOM 41894 H2 TIP3 5876 17.658 6.732 40.833 1.00 0.00 TIP3 H +ATOM 41895 OH2 TIP3 5877 24.115 9.507 45.372 1.00 0.00 TIP3 O +ATOM 41896 H1 TIP3 5877 23.775 10.422 45.481 1.00 0.00 TIP3 H +ATOM 41897 H2 TIP3 5877 23.454 8.993 45.874 1.00 0.00 TIP3 H +ATOM 41898 OH2 TIP3 5878 25.059 13.082 51.890 1.00 0.00 TIP3 O +ATOM 41899 H1 TIP3 5878 24.861 13.978 51.499 1.00 0.00 TIP3 H +ATOM 41900 H2 TIP3 5878 25.298 13.369 52.786 1.00 0.00 TIP3 H +ATOM 41901 OH2 TIP3 5879 22.842 14.323 44.614 1.00 0.00 TIP3 O +ATOM 41902 H1 TIP3 5879 21.945 14.443 44.992 1.00 0.00 TIP3 H +ATOM 41903 H2 TIP3 5879 23.254 15.028 45.147 1.00 0.00 TIP3 H +ATOM 41904 OH2 TIP3 5880 28.163 9.504 51.407 1.00 0.00 TIP3 O +ATOM 41905 H1 TIP3 5880 28.015 9.187 52.320 1.00 0.00 TIP3 H +ATOM 41906 H2 TIP3 5880 28.903 8.924 51.163 1.00 0.00 TIP3 H +ATOM 41907 OH2 TIP3 5881 30.474 10.762 40.513 1.00 0.00 TIP3 O +ATOM 41908 H1 TIP3 5881 30.766 10.298 41.324 1.00 0.00 TIP3 H +ATOM 41909 H2 TIP3 5881 29.518 10.650 40.613 1.00 0.00 TIP3 H +ATOM 41910 OH2 TIP3 5882 30.921 14.209 53.908 1.00 0.00 TIP3 O +ATOM 41911 H1 TIP3 5882 30.229 13.778 53.396 1.00 0.00 TIP3 H +ATOM 41912 H2 TIP3 5882 31.133 14.941 53.291 1.00 0.00 TIP3 H +ATOM 41913 OH2 TIP3 5883 34.857 15.072 40.815 1.00 0.00 TIP3 O +ATOM 41914 H1 TIP3 5883 35.541 15.720 40.555 1.00 0.00 TIP3 H +ATOM 41915 H2 TIP3 5883 34.158 15.704 41.095 1.00 0.00 TIP3 H +ATOM 41916 OH2 TIP3 5884 18.993 1.522 53.352 1.00 0.00 TIP3 O +ATOM 41917 H1 TIP3 5884 18.087 1.868 53.252 1.00 0.00 TIP3 H +ATOM 41918 H2 TIP3 5884 18.854 0.635 53.720 1.00 0.00 TIP3 H +ATOM 41919 OH2 TIP3 5885 31.202 9.313 42.747 1.00 0.00 TIP3 O +ATOM 41920 H1 TIP3 5885 30.983 8.565 43.336 1.00 0.00 TIP3 H +ATOM 41921 H2 TIP3 5885 32.153 9.400 42.938 1.00 0.00 TIP3 H +ATOM 41922 OH2 TIP3 5886 18.605 13.190 51.718 1.00 0.00 TIP3 O +ATOM 41923 H1 TIP3 5886 18.954 12.295 51.806 1.00 0.00 TIP3 H +ATOM 41924 H2 TIP3 5886 18.811 13.612 52.567 1.00 0.00 TIP3 H +ATOM 41925 OH2 TIP3 5887 24.611 11.826 39.062 1.00 0.00 TIP3 O +ATOM 41926 H1 TIP3 5887 24.677 11.074 38.449 1.00 0.00 TIP3 H +ATOM 41927 H2 TIP3 5887 24.105 11.409 39.796 1.00 0.00 TIP3 H +ATOM 41928 OH2 TIP3 5888 23.328 11.309 41.523 1.00 0.00 TIP3 O +ATOM 41929 H1 TIP3 5888 23.683 10.809 42.266 1.00 0.00 TIP3 H +ATOM 41930 H2 TIP3 5888 23.459 12.244 41.818 1.00 0.00 TIP3 H +ATOM 41931 OH2 TIP3 5889 19.818 8.589 41.874 1.00 0.00 TIP3 O +ATOM 41932 H1 TIP3 5889 19.223 9.022 42.517 1.00 0.00 TIP3 H +ATOM 41933 H2 TIP3 5889 20.453 9.303 41.668 1.00 0.00 TIP3 H +ATOM 41934 OH2 TIP3 5890 27.734 1.292 52.312 1.00 0.00 TIP3 O +ATOM 41935 H1 TIP3 5890 28.476 1.336 52.938 1.00 0.00 TIP3 H +ATOM 41936 H2 TIP3 5890 27.366 0.411 52.542 1.00 0.00 TIP3 H +ATOM 41937 OH2 TIP3 5891 28.434 0.845 43.447 1.00 0.00 TIP3 O +ATOM 41938 H1 TIP3 5891 28.696 1.220 42.580 1.00 0.00 TIP3 H +ATOM 41939 H2 TIP3 5891 29.101 1.255 44.014 1.00 0.00 TIP3 H +ATOM 41940 OH2 TIP3 5892 26.181 12.997 42.162 1.00 0.00 TIP3 O +ATOM 41941 H1 TIP3 5892 25.346 13.507 42.239 1.00 0.00 TIP3 H +ATOM 41942 H2 TIP3 5892 26.725 13.589 41.618 1.00 0.00 TIP3 H +ATOM 41943 OH2 TIP3 5893 25.711 2.531 44.209 1.00 0.00 TIP3 O +ATOM 41944 H1 TIP3 5893 26.448 3.172 44.255 1.00 0.00 TIP3 H +ATOM 41945 H2 TIP3 5893 25.418 2.431 45.138 1.00 0.00 TIP3 H +ATOM 41946 OH2 TIP3 5894 26.408 3.681 53.327 1.00 0.00 TIP3 O +ATOM 41947 H1 TIP3 5894 26.308 4.113 54.210 1.00 0.00 TIP3 H +ATOM 41948 H2 TIP3 5894 26.896 2.862 53.526 1.00 0.00 TIP3 H +ATOM 41949 OH2 TIP3 5895 26.486 -0.424 45.002 1.00 0.00 TIP3 O +ATOM 41950 H1 TIP3 5895 26.199 0.238 45.648 1.00 0.00 TIP3 H +ATOM 41951 H2 TIP3 5895 27.224 0.098 44.595 1.00 0.00 TIP3 H +ATOM 41952 OH2 TIP3 5896 23.616 13.968 42.086 1.00 0.00 TIP3 O +ATOM 41953 H1 TIP3 5896 23.682 14.831 41.613 1.00 0.00 TIP3 H +ATOM 41954 H2 TIP3 5896 23.292 14.282 42.976 1.00 0.00 TIP3 H +ATOM 41955 OH2 TIP3 5897 22.233 0.777 41.748 1.00 0.00 TIP3 O +ATOM 41956 H1 TIP3 5897 22.174 1.651 42.177 1.00 0.00 TIP3 H +ATOM 41957 H2 TIP3 5897 23.131 0.523 42.038 1.00 0.00 TIP3 H +ATOM 41958 OH2 TIP3 5898 32.401 1.463 54.231 1.00 0.00 TIP3 O +ATOM 41959 H1 TIP3 5898 31.472 1.768 54.097 1.00 0.00 TIP3 H +ATOM 41960 H2 TIP3 5898 32.715 1.419 53.315 1.00 0.00 TIP3 H +ATOM 41961 OH2 TIP3 5899 30.996 5.254 48.287 1.00 0.00 TIP3 O +ATOM 41962 H1 TIP3 5899 30.246 4.755 47.918 1.00 0.00 TIP3 H +ATOM 41963 H2 TIP3 5899 31.573 4.578 48.711 1.00 0.00 TIP3 H +ATOM 41964 OH2 TIP3 5900 20.410 11.209 40.714 1.00 0.00 TIP3 O +ATOM 41965 H1 TIP3 5900 21.113 11.719 41.163 1.00 0.00 TIP3 H +ATOM 41966 H2 TIP3 5900 20.979 10.684 40.116 1.00 0.00 TIP3 H +ATOM 41967 OH2 TIP3 5901 18.761 3.861 39.964 1.00 0.00 TIP3 O +ATOM 41968 H1 TIP3 5901 18.808 4.807 40.206 1.00 0.00 TIP3 H +ATOM 41969 H2 TIP3 5901 17.872 3.721 39.630 1.00 0.00 TIP3 H +ATOM 41970 OH2 TIP3 5902 32.094 14.533 49.857 1.00 0.00 TIP3 O +ATOM 41971 H1 TIP3 5902 32.045 15.222 49.166 1.00 0.00 TIP3 H +ATOM 41972 H2 TIP3 5902 33.054 14.587 50.067 1.00 0.00 TIP3 H +ATOM 41973 OH2 TIP3 5903 19.599 -1.368 48.757 1.00 0.00 TIP3 O +ATOM 41974 H1 TIP3 5903 19.441 -1.355 47.788 1.00 0.00 TIP3 H +ATOM 41975 H2 TIP3 5903 19.205 -2.234 48.984 1.00 0.00 TIP3 H +ATOM 41976 OH2 TIP3 5904 18.471 12.443 44.778 1.00 0.00 TIP3 O +ATOM 41977 H1 TIP3 5904 17.687 13.005 44.804 1.00 0.00 TIP3 H +ATOM 41978 H2 TIP3 5904 19.025 12.987 44.195 1.00 0.00 TIP3 H +ATOM 41979 OH2 TIP3 5905 17.660 15.009 56.628 1.00 0.00 TIP3 O +ATOM 41980 H1 TIP3 5905 18.545 14.847 56.967 1.00 0.00 TIP3 H +ATOM 41981 H2 TIP3 5905 17.477 14.314 55.979 1.00 0.00 TIP3 H +ATOM 41982 OH2 TIP3 5906 22.439 14.053 57.801 1.00 0.00 TIP3 O +ATOM 41983 H1 TIP3 5906 23.229 13.540 58.026 1.00 0.00 TIP3 H +ATOM 41984 H2 TIP3 5906 22.379 13.826 56.849 1.00 0.00 TIP3 H +ATOM 41985 OH2 TIP3 5907 26.595 13.699 39.138 1.00 0.00 TIP3 O +ATOM 41986 H1 TIP3 5907 25.888 13.041 39.339 1.00 0.00 TIP3 H +ATOM 41987 H2 TIP3 5907 27.307 13.082 38.900 1.00 0.00 TIP3 H +ATOM 41988 OH2 TIP3 5908 28.841 12.495 56.490 1.00 0.00 TIP3 O +ATOM 41989 H1 TIP3 5908 28.583 11.633 56.880 1.00 0.00 TIP3 H +ATOM 41990 H2 TIP3 5908 29.673 12.662 57.012 1.00 0.00 TIP3 H +ATOM 41991 OH2 TIP3 5909 31.106 13.348 39.292 1.00 0.00 TIP3 O +ATOM 41992 H1 TIP3 5909 31.424 12.605 39.843 1.00 0.00 TIP3 H +ATOM 41993 H2 TIP3 5909 31.892 13.603 38.784 1.00 0.00 TIP3 H +ATOM 41994 OH2 TIP3 5910 17.333 8.831 57.202 1.00 0.00 TIP3 O +ATOM 41995 H1 TIP3 5910 17.811 8.079 56.822 1.00 0.00 TIP3 H +ATOM 41996 H2 TIP3 5910 16.895 9.245 56.445 1.00 0.00 TIP3 H +ATOM 41997 OH2 TIP3 5911 21.981 9.315 39.138 1.00 0.00 TIP3 O +ATOM 41998 H1 TIP3 5911 22.172 8.585 39.745 1.00 0.00 TIP3 H +ATOM 41999 H2 TIP3 5911 22.754 9.237 38.546 1.00 0.00 TIP3 H +ATOM 42000 OH2 TIP3 5912 24.576 8.988 56.343 1.00 0.00 TIP3 O +ATOM 42001 H1 TIP3 5912 23.955 9.320 55.676 1.00 0.00 TIP3 H +ATOM 42002 H2 TIP3 5912 24.403 8.020 56.393 1.00 0.00 TIP3 H +ATOM 42003 OH2 TIP3 5913 27.504 10.567 38.971 1.00 0.00 TIP3 O +ATOM 42004 H1 TIP3 5913 27.169 10.559 39.882 1.00 0.00 TIP3 H +ATOM 42005 H2 TIP3 5913 27.286 9.645 38.699 1.00 0.00 TIP3 H +ATOM 42006 OH2 TIP3 5914 30.057 8.836 53.868 1.00 0.00 TIP3 O +ATOM 42007 H1 TIP3 5914 30.897 9.347 53.905 1.00 0.00 TIP3 H +ATOM 42008 H2 TIP3 5914 29.420 9.553 54.000 1.00 0.00 TIP3 H +ATOM 42009 OH2 TIP3 5915 18.536 6.237 56.501 1.00 0.00 TIP3 O +ATOM 42010 H1 TIP3 5915 19.047 5.429 56.439 1.00 0.00 TIP3 H +ATOM 42011 H2 TIP3 5915 18.378 6.279 57.460 1.00 0.00 TIP3 H +ATOM 42012 OH2 TIP3 5916 23.255 7.357 41.626 1.00 0.00 TIP3 O +ATOM 42013 H1 TIP3 5916 22.706 6.810 42.207 1.00 0.00 TIP3 H +ATOM 42014 H2 TIP3 5916 23.522 6.698 40.949 1.00 0.00 TIP3 H +ATOM 42015 OH2 TIP3 5917 22.516 5.169 53.875 1.00 0.00 TIP3 O +ATOM 42016 H1 TIP3 5917 21.884 5.861 54.119 1.00 0.00 TIP3 H +ATOM 42017 H2 TIP3 5917 22.881 5.546 53.055 1.00 0.00 TIP3 H +ATOM 42018 OH2 TIP3 5918 24.256 5.638 39.740 1.00 0.00 TIP3 O +ATOM 42019 H1 TIP3 5918 24.095 5.498 38.786 1.00 0.00 TIP3 H +ATOM 42020 H2 TIP3 5918 25.209 5.478 39.874 1.00 0.00 TIP3 H +ATOM 42021 OH2 TIP3 5919 27.594 7.765 57.249 1.00 0.00 TIP3 O +ATOM 42022 H1 TIP3 5919 28.544 7.672 57.106 1.00 0.00 TIP3 H +ATOM 42023 H2 TIP3 5919 27.375 6.962 57.752 1.00 0.00 TIP3 H +ATOM 42024 OH2 TIP3 5920 33.511 7.863 39.188 1.00 0.00 TIP3 O +ATOM 42025 H1 TIP3 5920 33.460 7.544 38.274 1.00 0.00 TIP3 H +ATOM 42026 H2 TIP3 5920 33.765 8.811 39.036 1.00 0.00 TIP3 H +ATOM 42027 OH2 TIP3 5921 22.875 2.540 54.872 1.00 0.00 TIP3 O +ATOM 42028 H1 TIP3 5921 23.042 1.863 54.179 1.00 0.00 TIP3 H +ATOM 42029 H2 TIP3 5921 22.832 3.377 54.357 1.00 0.00 TIP3 H +ATOM 42030 OH2 TIP3 5922 23.281 0.927 52.506 1.00 0.00 TIP3 O +ATOM 42031 H1 TIP3 5922 23.777 1.322 51.757 1.00 0.00 TIP3 H +ATOM 42032 H2 TIP3 5922 22.387 0.818 52.105 1.00 0.00 TIP3 H +ATOM 42033 OH2 TIP3 5923 24.816 6.409 52.684 1.00 0.00 TIP3 O +ATOM 42034 H1 TIP3 5923 25.630 6.413 52.202 1.00 0.00 TIP3 H +ATOM 42035 H2 TIP3 5923 24.397 7.247 52.397 1.00 0.00 TIP3 H +ATOM 42036 OH2 TIP3 5924 29.200 4.158 57.626 1.00 0.00 TIP3 O +ATOM 42037 H1 TIP3 5924 29.456 3.223 57.588 1.00 0.00 TIP3 H +ATOM 42038 H2 TIP3 5924 30.058 4.606 57.731 1.00 0.00 TIP3 H +ATOM 42039 OH2 TIP3 5925 30.621 6.988 55.929 1.00 0.00 TIP3 O +ATOM 42040 H1 TIP3 5925 30.331 7.663 55.280 1.00 0.00 TIP3 H +ATOM 42041 H2 TIP3 5925 31.572 6.926 55.699 1.00 0.00 TIP3 H +ATOM 42042 OH2 TIP3 5926 21.414 3.737 56.875 1.00 0.00 TIP3 O +ATOM 42043 H1 TIP3 5926 20.599 3.253 56.629 1.00 0.00 TIP3 H +ATOM 42044 H2 TIP3 5926 22.033 3.452 56.176 1.00 0.00 TIP3 H +ATOM 42045 OH2 TIP3 5927 24.046 -1.672 52.900 1.00 0.00 TIP3 O +ATOM 42046 H1 TIP3 5927 23.900 -0.711 52.739 1.00 0.00 TIP3 H +ATOM 42047 H2 TIP3 5927 23.344 -2.054 52.347 1.00 0.00 TIP3 H +ATOM 42048 OH2 TIP3 5928 25.359 2.654 56.510 1.00 0.00 TIP3 O +ATOM 42049 H1 TIP3 5928 25.086 2.452 57.419 1.00 0.00 TIP3 H +ATOM 42050 H2 TIP3 5928 24.566 2.440 55.995 1.00 0.00 TIP3 H +ATOM 42051 OH2 TIP3 5929 28.066 1.833 55.611 1.00 0.00 TIP3 O +ATOM 42052 H1 TIP3 5929 27.107 1.885 55.758 1.00 0.00 TIP3 H +ATOM 42053 H2 TIP3 5929 28.342 1.203 56.302 1.00 0.00 TIP3 H +ATOM 42054 OH2 TIP3 5930 29.692 0.437 57.456 1.00 0.00 TIP3 O +ATOM 42055 H1 TIP3 5930 29.607 -0.542 57.513 1.00 0.00 TIP3 H +ATOM 42056 H2 TIP3 5930 29.457 0.753 58.357 1.00 0.00 TIP3 H +ATOM 42057 OH2 TIP3 5931 19.401 1.956 56.508 1.00 0.00 TIP3 O +ATOM 42058 H1 TIP3 5931 19.486 1.204 55.891 1.00 0.00 TIP3 H +ATOM 42059 H2 TIP3 5931 19.120 1.620 57.372 1.00 0.00 TIP3 H +ATOM 42060 OH2 TIP3 5932 24.270 -2.219 55.577 1.00 0.00 TIP3 O +ATOM 42061 H1 TIP3 5932 24.921 -2.952 55.619 1.00 0.00 TIP3 H +ATOM 42062 H2 TIP3 5932 24.177 -2.158 54.600 1.00 0.00 TIP3 H +ATOM 42063 OH2 TIP3 5933 24.693 -0.609 57.666 1.00 0.00 TIP3 O +ATOM 42064 H1 TIP3 5933 24.488 -1.188 56.894 1.00 0.00 TIP3 H +ATOM 42065 H2 TIP3 5933 24.084 0.148 57.579 1.00 0.00 TIP3 H +ATOM 42066 OH2 TIP3 5934 24.127 16.301 40.879 1.00 0.00 TIP3 O +ATOM 42067 H1 TIP3 5934 25.099 16.329 40.938 1.00 0.00 TIP3 H +ATOM 42068 H2 TIP3 5934 24.010 16.868 40.104 1.00 0.00 TIP3 H +ATOM 42069 OH2 TIP3 5935 17.786 10.955 40.270 1.00 0.00 TIP3 O +ATOM 42070 H1 TIP3 5935 18.742 10.982 40.547 1.00 0.00 TIP3 H +ATOM 42071 H2 TIP3 5935 17.876 10.370 39.484 1.00 0.00 TIP3 H +ATOM 42072 OH2 TIP3 5936 16.446 16.205 45.280 1.00 0.00 TIP3 O +ATOM 42073 H1 TIP3 5936 15.726 15.664 44.876 1.00 0.00 TIP3 H +ATOM 42074 H2 TIP3 5936 16.772 15.591 45.974 1.00 0.00 TIP3 H +ATOM 42075 OH2 TIP3 5937 17.338 14.318 47.109 1.00 0.00 TIP3 O +ATOM 42076 H1 TIP3 5937 16.901 13.506 47.407 1.00 0.00 TIP3 H +ATOM 42077 H2 TIP3 5937 17.585 14.703 47.981 1.00 0.00 TIP3 H +ATOM 42078 OH2 TIP3 5938 34.760 15.148 50.090 1.00 0.00 TIP3 O +ATOM 42079 H1 TIP3 5938 34.850 15.278 51.047 1.00 0.00 TIP3 H +ATOM 42080 H2 TIP3 5938 35.478 15.718 49.782 1.00 0.00 TIP3 H +ATOM 42081 OH2 TIP3 5939 34.371 14.761 53.059 1.00 0.00 TIP3 O +ATOM 42082 H1 TIP3 5939 33.918 13.997 52.645 1.00 0.00 TIP3 H +ATOM 42083 H2 TIP3 5939 34.857 14.311 53.770 1.00 0.00 TIP3 H +ATOM 42084 OH2 TIP3 5940 32.864 10.408 57.842 1.00 0.00 TIP3 O +ATOM 42085 H1 TIP3 5940 31.923 10.501 58.095 1.00 0.00 TIP3 H +ATOM 42086 H2 TIP3 5940 33.192 11.300 58.087 1.00 0.00 TIP3 H +ATOM 42087 OH2 TIP3 5941 34.195 8.836 43.089 1.00 0.00 TIP3 O +ATOM 42088 H1 TIP3 5941 35.042 9.264 43.306 1.00 0.00 TIP3 H +ATOM 42089 H2 TIP3 5941 34.135 8.147 43.784 1.00 0.00 TIP3 H +ATOM 42090 OH2 TIP3 5942 34.466 6.921 45.019 1.00 0.00 TIP3 O +ATOM 42091 H1 TIP3 5942 33.690 6.427 45.375 1.00 0.00 TIP3 H +ATOM 42092 H2 TIP3 5942 35.032 7.012 45.810 1.00 0.00 TIP3 H +ATOM 42093 OH2 TIP3 5943 34.380 9.555 50.105 1.00 0.00 TIP3 O +ATOM 42094 H1 TIP3 5943 35.093 9.193 49.562 1.00 0.00 TIP3 H +ATOM 42095 H2 TIP3 5943 34.427 10.505 49.862 1.00 0.00 TIP3 H +ATOM 42096 OH2 TIP3 5944 32.861 12.477 52.246 1.00 0.00 TIP3 O +ATOM 42097 H1 TIP3 5944 32.197 12.850 52.852 1.00 0.00 TIP3 H +ATOM 42098 H2 TIP3 5944 32.304 12.100 51.536 1.00 0.00 TIP3 H +ATOM 42099 OH2 TIP3 5945 34.804 6.721 41.470 1.00 0.00 TIP3 O +ATOM 42100 H1 TIP3 5945 34.273 7.011 40.706 1.00 0.00 TIP3 H +ATOM 42101 H2 TIP3 5945 34.697 7.485 42.066 1.00 0.00 TIP3 H +ATOM 42102 OH2 TIP3 5946 33.069 4.008 39.964 1.00 0.00 TIP3 O +ATOM 42103 H1 TIP3 5946 33.322 4.533 39.204 1.00 0.00 TIP3 H +ATOM 42104 H2 TIP3 5946 33.033 3.097 39.568 1.00 0.00 TIP3 H +ATOM 42105 OH2 TIP3 5947 32.358 5.334 45.616 1.00 0.00 TIP3 O +ATOM 42106 H1 TIP3 5947 32.180 4.384 45.523 1.00 0.00 TIP3 H +ATOM 42107 H2 TIP3 5947 32.064 5.531 46.524 1.00 0.00 TIP3 H +ATOM 42108 OH2 TIP3 5948 17.357 7.452 49.690 1.00 0.00 TIP3 O +ATOM 42109 H1 TIP3 5948 17.501 7.357 48.723 1.00 0.00 TIP3 H +ATOM 42110 H2 TIP3 5948 18.257 7.247 50.019 1.00 0.00 TIP3 H +ATOM 42111 OH2 TIP3 5949 33.213 7.313 55.291 1.00 0.00 TIP3 O +ATOM 42112 H1 TIP3 5949 33.831 6.566 55.462 1.00 0.00 TIP3 H +ATOM 42113 H2 TIP3 5949 33.799 8.100 55.332 1.00 0.00 TIP3 H +ATOM 42114 OH2 TIP3 5950 34.756 5.185 55.886 1.00 0.00 TIP3 O +ATOM 42115 H1 TIP3 5950 33.857 4.800 55.821 1.00 0.00 TIP3 H +ATOM 42116 H2 TIP3 5950 35.297 4.368 55.936 1.00 0.00 TIP3 H +ATOM 42117 OH2 TIP3 5951 32.351 1.589 39.236 1.00 0.00 TIP3 O +ATOM 42118 H1 TIP3 5951 33.091 1.022 39.578 1.00 0.00 TIP3 H +ATOM 42119 H2 TIP3 5951 31.635 0.952 39.129 1.00 0.00 TIP3 H +ATOM 42120 OH2 TIP3 5952 31.940 2.959 44.000 1.00 0.00 TIP3 O +ATOM 42121 H1 TIP3 5952 32.217 2.033 44.209 1.00 0.00 TIP3 H +ATOM 42122 H2 TIP3 5952 32.788 3.327 43.717 1.00 0.00 TIP3 H +ATOM 42123 OH2 TIP3 5953 32.640 3.495 49.562 1.00 0.00 TIP3 O +ATOM 42124 H1 TIP3 5953 33.604 3.690 49.508 1.00 0.00 TIP3 H +ATOM 42125 H2 TIP3 5953 32.481 3.632 50.505 1.00 0.00 TIP3 H +ATOM 42126 OH2 TIP3 5954 32.758 4.218 52.316 1.00 0.00 TIP3 O +ATOM 42127 H1 TIP3 5954 31.861 4.477 52.610 1.00 0.00 TIP3 H +ATOM 42128 H2 TIP3 5954 33.140 5.080 52.073 1.00 0.00 TIP3 H +ATOM 42129 OH2 TIP3 5955 16.940 2.771 55.868 1.00 0.00 TIP3 O +ATOM 42130 H1 TIP3 5955 17.882 2.558 56.006 1.00 0.00 TIP3 H +ATOM 42131 H2 TIP3 5955 16.468 1.940 56.078 1.00 0.00 TIP3 H +ATOM 42132 OH2 TIP3 5956 35.075 -1.723 57.607 1.00 0.00 TIP3 O +ATOM 42133 H1 TIP3 5956 35.400 -2.381 56.967 1.00 0.00 TIP3 H +ATOM 42134 H2 TIP3 5956 35.098 -0.917 57.056 1.00 0.00 TIP3 H +ATOM 42135 OH2 TIP3 5957 32.040 0.210 44.622 1.00 0.00 TIP3 O +ATOM 42136 H1 TIP3 5957 32.872 -0.127 45.014 1.00 0.00 TIP3 H +ATOM 42137 H2 TIP3 5957 32.143 -0.201 43.739 1.00 0.00 TIP3 H +ATOM 42138 OH2 TIP3 5958 18.193 1.056 48.672 1.00 0.00 TIP3 O +ATOM 42139 H1 TIP3 5958 18.619 0.206 48.909 1.00 0.00 TIP3 H +ATOM 42140 H2 TIP3 5958 18.784 1.721 49.052 1.00 0.00 TIP3 H +ATOM 42141 OH2 TIP3 5959 16.445 4.043 49.703 1.00 0.00 TIP3 O +ATOM 42142 H1 TIP3 5959 17.017 3.780 48.956 1.00 0.00 TIP3 H +ATOM 42143 H2 TIP3 5959 16.910 4.852 49.957 1.00 0.00 TIP3 H +ATOM 42144 OH2 TIP3 5960 34.531 0.368 55.978 1.00 0.00 TIP3 O +ATOM 42145 H1 TIP3 5960 33.602 0.675 55.958 1.00 0.00 TIP3 H +ATOM 42146 H2 TIP3 5960 34.492 -0.192 55.187 1.00 0.00 TIP3 H +ATOM 42147 OH2 TIP3 5961 34.571 0.371 39.858 1.00 0.00 TIP3 O +ATOM 42148 H1 TIP3 5961 34.880 -0.508 40.101 1.00 0.00 TIP3 H +ATOM 42149 H2 TIP3 5961 35.067 0.935 40.465 1.00 0.00 TIP3 H +ATOM 42150 OH2 TIP3 5962 16.826 0.317 43.801 1.00 0.00 TIP3 O +ATOM 42151 H1 TIP3 5962 15.890 0.501 43.611 1.00 0.00 TIP3 H +ATOM 42152 H2 TIP3 5962 17.260 0.818 43.083 1.00 0.00 TIP3 H +ATOM 42153 OH2 TIP3 5963 31.551 15.209 45.790 1.00 0.00 TIP3 O +ATOM 42154 H1 TIP3 5963 32.209 14.995 45.104 1.00 0.00 TIP3 H +ATOM 42155 H2 TIP3 5963 32.052 15.761 46.409 1.00 0.00 TIP3 H +ATOM 42156 OH2 TIP3 5964 16.743 -1.066 52.061 1.00 0.00 TIP3 O +ATOM 42157 H1 TIP3 5964 16.109 -1.238 52.778 1.00 0.00 TIP3 H +ATOM 42158 H2 TIP3 5964 16.307 -0.370 51.538 1.00 0.00 TIP3 H +ATOM 42159 OH2 TIP3 5965 18.934 12.478 56.074 1.00 0.00 TIP3 O +ATOM 42160 H1 TIP3 5965 18.041 12.374 55.717 1.00 0.00 TIP3 H +ATOM 42161 H2 TIP3 5965 18.877 11.981 56.919 1.00 0.00 TIP3 H +ATOM 42162 OH2 TIP3 5966 21.924 13.223 52.546 1.00 0.00 TIP3 O +ATOM 42163 H1 TIP3 5966 21.570 14.075 52.258 1.00 0.00 TIP3 H +ATOM 42164 H2 TIP3 5966 22.788 13.298 52.122 1.00 0.00 TIP3 H +ATOM 42165 OH2 TIP3 5967 26.233 14.693 55.502 1.00 0.00 TIP3 O +ATOM 42166 H1 TIP3 5967 26.379 14.305 56.403 1.00 0.00 TIP3 H +ATOM 42167 H2 TIP3 5967 27.133 14.988 55.229 1.00 0.00 TIP3 H +ATOM 42168 OH2 TIP3 5968 28.523 15.812 54.728 1.00 0.00 TIP3 O +ATOM 42169 H1 TIP3 5968 29.312 15.297 54.523 1.00 0.00 TIP3 H +ATOM 42170 H2 TIP3 5968 28.847 16.300 55.518 1.00 0.00 TIP3 H +ATOM 42171 OH2 TIP3 5969 33.542 -1.529 53.868 1.00 0.00 TIP3 O +ATOM 42172 H1 TIP3 5969 32.715 -1.231 53.450 1.00 0.00 TIP3 H +ATOM 42173 H2 TIP3 5969 33.700 -2.372 53.375 1.00 0.00 TIP3 H +ATOM 42174 OH2 TIP3 5970 19.159 16.095 52.281 1.00 0.00 TIP3 O +ATOM 42175 H1 TIP3 5970 18.572 16.837 52.101 1.00 0.00 TIP3 H +ATOM 42176 H2 TIP3 5970 19.125 16.154 53.267 1.00 0.00 TIP3 H +ATOM 42177 OH2 TIP3 5971 21.582 16.507 51.939 1.00 0.00 TIP3 O +ATOM 42178 H1 TIP3 5971 20.669 16.164 51.949 1.00 0.00 TIP3 H +ATOM 42179 H2 TIP3 5971 21.799 16.500 50.980 1.00 0.00 TIP3 H +ATOM 42180 OH2 TIP3 5972 26.892 16.049 50.588 1.00 0.00 TIP3 O +ATOM 42181 H1 TIP3 5972 26.032 16.251 50.158 1.00 0.00 TIP3 H +ATOM 42182 H2 TIP3 5972 26.686 16.482 51.448 1.00 0.00 TIP3 H +ATOM 42183 OH2 TIP3 5973 28.740 14.573 51.827 1.00 0.00 TIP3 O +ATOM 42184 H1 TIP3 5973 27.953 14.964 51.389 1.00 0.00 TIP3 H +ATOM 42185 H2 TIP3 5973 29.279 15.389 51.744 1.00 0.00 TIP3 H +ATOM 42186 OH2 TIP3 5974 31.357 16.234 51.992 1.00 0.00 TIP3 O +ATOM 42187 H1 TIP3 5974 31.340 17.201 51.788 1.00 0.00 TIP3 H +ATOM 42188 H2 TIP3 5974 31.553 15.870 51.105 1.00 0.00 TIP3 H +ATOM 42189 OH2 TIP3 5975 18.752 15.041 49.398 1.00 0.00 TIP3 O +ATOM 42190 H1 TIP3 5975 18.732 14.634 50.285 1.00 0.00 TIP3 H +ATOM 42191 H2 TIP3 5975 19.581 14.646 49.027 1.00 0.00 TIP3 H +ATOM 42192 OH2 TIP3 5976 20.649 13.594 48.281 1.00 0.00 TIP3 O +ATOM 42193 H1 TIP3 5976 20.777 12.658 48.457 1.00 0.00 TIP3 H +ATOM 42194 H2 TIP3 5976 21.584 13.921 48.398 1.00 0.00 TIP3 H +ATOM 42195 OH2 TIP3 5977 23.309 13.700 48.768 1.00 0.00 TIP3 O +ATOM 42196 H1 TIP3 5977 23.720 12.841 48.790 1.00 0.00 TIP3 H +ATOM 42197 H2 TIP3 5977 23.548 14.192 49.591 1.00 0.00 TIP3 H +ATOM 42198 OH2 TIP3 5978 26.917 -0.131 48.124 1.00 0.00 TIP3 O +ATOM 42199 H1 TIP3 5978 26.270 -0.802 48.404 1.00 0.00 TIP3 H +ATOM 42200 H2 TIP3 5978 27.489 -0.661 47.556 1.00 0.00 TIP3 H +ATOM 42201 OH2 TIP3 5979 32.083 -2.082 48.142 1.00 0.00 TIP3 O +ATOM 42202 H1 TIP3 5979 32.671 -1.461 47.639 1.00 0.00 TIP3 H +ATOM 42203 H2 TIP3 5979 31.184 -1.741 47.928 1.00 0.00 TIP3 H +ATOM 42204 OH2 TIP3 5980 33.796 -0.800 46.494 1.00 0.00 TIP3 O +ATOM 42205 H1 TIP3 5980 34.450 -1.362 46.024 1.00 0.00 TIP3 H +ATOM 42206 H2 TIP3 5980 34.285 0.049 46.573 1.00 0.00 TIP3 H +ATOM 42207 OH2 TIP3 5981 19.361 -1.490 45.982 1.00 0.00 TIP3 O +ATOM 42208 H1 TIP3 5981 18.568 -1.618 45.434 1.00 0.00 TIP3 H +ATOM 42209 H2 TIP3 5981 19.753 -2.384 45.914 1.00 0.00 TIP3 H +ATOM 42210 OH2 TIP3 5982 18.002 -1.753 41.652 1.00 0.00 TIP3 O +ATOM 42211 H1 TIP3 5982 18.567 -1.116 41.175 1.00 0.00 TIP3 H +ATOM 42212 H2 TIP3 5982 17.524 -1.151 42.240 1.00 0.00 TIP3 H +ATOM 42213 OH2 TIP3 5983 23.809 -1.701 45.742 1.00 0.00 TIP3 O +ATOM 42214 H1 TIP3 5983 24.638 -1.205 45.664 1.00 0.00 TIP3 H +ATOM 42215 H2 TIP3 5983 23.735 -1.783 46.693 1.00 0.00 TIP3 H +ATOM 42216 OH2 TIP3 5984 29.614 -1.465 47.302 1.00 0.00 TIP3 O +ATOM 42217 H1 TIP3 5984 29.432 -1.393 46.358 1.00 0.00 TIP3 H +ATOM 42218 H2 TIP3 5984 29.135 -2.318 47.501 1.00 0.00 TIP3 H +ATOM 42219 OH2 TIP3 5985 30.703 -1.578 43.017 1.00 0.00 TIP3 O +ATOM 42220 H1 TIP3 5985 29.971 -0.958 42.913 1.00 0.00 TIP3 H +ATOM 42221 H2 TIP3 5985 30.277 -2.401 43.337 1.00 0.00 TIP3 H +ATOM 42222 OH2 TIP3 5986 17.956 14.228 42.677 1.00 0.00 TIP3 O +ATOM 42223 H1 TIP3 5986 17.216 14.243 42.058 1.00 0.00 TIP3 H +ATOM 42224 H2 TIP3 5986 18.017 15.159 42.925 1.00 0.00 TIP3 H +ATOM 42225 OH2 TIP3 5987 19.856 0.187 40.232 1.00 0.00 TIP3 O +ATOM 42226 H1 TIP3 5987 20.399 -0.415 39.693 1.00 0.00 TIP3 H +ATOM 42227 H2 TIP3 5987 20.534 0.542 40.835 1.00 0.00 TIP3 H +ATOM 42228 OH2 TIP3 5988 24.894 0.424 42.603 1.00 0.00 TIP3 O +ATOM 42229 H1 TIP3 5988 25.185 -0.073 43.383 1.00 0.00 TIP3 H +ATOM 42230 H2 TIP3 5988 25.023 1.321 42.983 1.00 0.00 TIP3 H +ATOM 42231 OH2 TIP3 5989 26.846 15.553 41.047 1.00 0.00 TIP3 O +ATOM 42232 H1 TIP3 5989 27.781 15.770 40.845 1.00 0.00 TIP3 H +ATOM 42233 H2 TIP3 5989 26.661 14.997 40.262 1.00 0.00 TIP3 H +ATOM 42234 OH2 TIP3 5990 33.552 14.974 43.799 1.00 0.00 TIP3 O +ATOM 42235 H1 TIP3 5990 33.325 14.216 43.214 1.00 0.00 TIP3 H +ATOM 42236 H2 TIP3 5990 33.412 15.737 43.190 1.00 0.00 TIP3 H +ATOM 42237 OH2 TIP3 5991 19.154 -1.008 55.391 1.00 0.00 TIP3 O +ATOM 42238 H1 TIP3 5991 18.689 -1.842 55.641 1.00 0.00 TIP3 H +ATOM 42239 H2 TIP3 5991 20.072 -1.335 55.388 1.00 0.00 TIP3 H +ATOM 42240 OH2 TIP3 5992 21.411 -2.246 56.603 1.00 0.00 TIP3 O +ATOM 42241 H1 TIP3 5992 22.373 -2.247 56.783 1.00 0.00 TIP3 H +ATOM 42242 H2 TIP3 5992 21.075 -2.782 57.355 1.00 0.00 TIP3 H +ATOM 42243 OH2 TIP3 5993 19.646 15.083 39.582 1.00 0.00 TIP3 O +ATOM 42244 H1 TIP3 5993 19.472 15.457 40.471 1.00 0.00 TIP3 H +ATOM 42245 H2 TIP3 5993 20.515 14.663 39.779 1.00 0.00 TIP3 H +ATOM 42246 OH2 TIP3 5994 29.592 -2.267 57.227 1.00 0.00 TIP3 O +ATOM 42247 H1 TIP3 5994 29.658 -2.754 58.072 1.00 0.00 TIP3 H +ATOM 42248 H2 TIP3 5994 30.507 -2.330 56.892 1.00 0.00 TIP3 H +ATOM 42249 OH2 TIP3 5995 32.836 13.849 55.770 1.00 0.00 TIP3 O +ATOM 42250 H1 TIP3 5995 31.978 13.663 55.336 1.00 0.00 TIP3 H +ATOM 42251 H2 TIP3 5995 32.642 14.735 56.123 1.00 0.00 TIP3 H +ATOM 42252 OH2 TIP3 5996 38.640 6.460 50.721 1.00 0.00 TIP3 O +ATOM 42253 H1 TIP3 5996 38.694 5.767 51.427 1.00 0.00 TIP3 H +ATOM 42254 H2 TIP3 5996 39.405 7.018 50.963 1.00 0.00 TIP3 H +ATOM 42255 OH2 TIP3 5997 39.117 10.553 49.669 1.00 0.00 TIP3 O +ATOM 42256 H1 TIP3 5997 38.996 9.914 48.956 1.00 0.00 TIP3 H +ATOM 42257 H2 TIP3 5997 39.983 10.938 49.457 1.00 0.00 TIP3 H +ATOM 42258 OH2 TIP3 5998 35.691 4.550 44.796 1.00 0.00 TIP3 O +ATOM 42259 H1 TIP3 5998 35.271 5.440 44.731 1.00 0.00 TIP3 H +ATOM 42260 H2 TIP3 5998 35.207 4.044 44.108 1.00 0.00 TIP3 H +ATOM 42261 OH2 TIP3 5999 36.686 6.804 46.984 1.00 0.00 TIP3 O +ATOM 42262 H1 TIP3 5999 37.011 6.031 47.509 1.00 0.00 TIP3 H +ATOM 42263 H2 TIP3 5999 37.444 7.151 46.505 1.00 0.00 TIP3 H +ATOM 42264 OH2 TIP3 6000 37.489 4.380 48.013 1.00 0.00 TIP3 O +ATOM 42265 H1 TIP3 6000 38.042 3.781 48.556 1.00 0.00 TIP3 H +ATOM 42266 H2 TIP3 6000 37.339 3.778 47.283 1.00 0.00 TIP3 H +ATOM 42267 OH2 TIP3 6001 39.621 1.075 51.418 1.00 0.00 TIP3 O +ATOM 42268 H1 TIP3 6001 39.269 1.377 50.561 1.00 0.00 TIP3 H +ATOM 42269 H2 TIP3 6001 38.859 1.167 52.020 1.00 0.00 TIP3 H +ATOM 42270 OH2 TIP3 6002 39.083 2.308 49.177 1.00 0.00 TIP3 O +ATOM 42271 H1 TIP3 6002 39.531 3.007 49.730 1.00 0.00 TIP3 H +ATOM 42272 H2 TIP3 6002 39.806 2.032 48.589 1.00 0.00 TIP3 H +ATOM 42273 OH2 TIP3 6003 36.743 9.985 43.257 1.00 0.00 TIP3 O +ATOM 42274 H1 TIP3 6003 36.502 10.345 42.383 1.00 0.00 TIP3 H +ATOM 42275 H2 TIP3 6003 36.845 10.833 43.733 1.00 0.00 TIP3 H +ATOM 42276 OH2 TIP3 6004 38.824 7.151 53.549 1.00 0.00 TIP3 O +ATOM 42277 H1 TIP3 6004 39.145 7.673 54.318 1.00 0.00 TIP3 H +ATOM 42278 H2 TIP3 6004 37.880 7.162 53.727 1.00 0.00 TIP3 H +ATOM 42279 OH2 TIP3 6005 39.748 6.845 43.852 1.00 0.00 TIP3 O +ATOM 42280 H1 TIP3 6005 39.612 7.645 43.261 1.00 0.00 TIP3 H +ATOM 42281 H2 TIP3 6005 39.225 6.242 43.315 1.00 0.00 TIP3 H +ATOM 42282 OH2 TIP3 6006 35.819 9.596 52.816 1.00 0.00 TIP3 O +ATOM 42283 H1 TIP3 6006 35.337 9.460 51.976 1.00 0.00 TIP3 H +ATOM 42284 H2 TIP3 6006 35.738 8.734 53.268 1.00 0.00 TIP3 H +ATOM 42285 OH2 TIP3 6007 35.852 11.899 49.516 1.00 0.00 TIP3 O +ATOM 42286 H1 TIP3 6007 36.811 11.883 49.426 1.00 0.00 TIP3 H +ATOM 42287 H2 TIP3 6007 35.702 12.764 49.927 1.00 0.00 TIP3 H +ATOM 42288 OH2 TIP3 6008 38.848 14.555 45.712 1.00 0.00 TIP3 O +ATOM 42289 H1 TIP3 6008 38.995 14.202 46.601 1.00 0.00 TIP3 H +ATOM 42290 H2 TIP3 6008 37.971 14.198 45.498 1.00 0.00 TIP3 H +ATOM 42291 OH2 TIP3 6009 38.339 10.525 53.633 1.00 0.00 TIP3 O +ATOM 42292 H1 TIP3 6009 38.587 10.186 54.517 1.00 0.00 TIP3 H +ATOM 42293 H2 TIP3 6009 37.432 10.220 53.481 1.00 0.00 TIP3 H +ATOM 42294 OH2 TIP3 6010 38.544 4.273 52.533 1.00 0.00 TIP3 O +ATOM 42295 H1 TIP3 6010 38.803 4.564 53.413 1.00 0.00 TIP3 H +ATOM 42296 H2 TIP3 6010 38.345 3.334 52.695 1.00 0.00 TIP3 H +ATOM 42297 OH2 TIP3 6011 35.424 1.448 46.541 1.00 0.00 TIP3 O +ATOM 42298 H1 TIP3 6011 36.008 1.198 47.284 1.00 0.00 TIP3 H +ATOM 42299 H2 TIP3 6011 35.780 0.968 45.757 1.00 0.00 TIP3 H +ATOM 42300 OH2 TIP3 6012 36.802 2.237 42.025 1.00 0.00 TIP3 O +ATOM 42301 H1 TIP3 6012 36.994 2.540 41.110 1.00 0.00 TIP3 H +ATOM 42302 H2 TIP3 6012 35.912 2.632 42.110 1.00 0.00 TIP3 H +ATOM 42303 OH2 TIP3 6013 38.387 2.854 45.367 1.00 0.00 TIP3 O +ATOM 42304 H1 TIP3 6013 37.455 2.603 45.415 1.00 0.00 TIP3 H +ATOM 42305 H2 TIP3 6013 38.779 1.955 45.399 1.00 0.00 TIP3 H +ATOM 42306 OH2 TIP3 6014 38.831 9.064 55.820 1.00 0.00 TIP3 O +ATOM 42307 H1 TIP3 6014 39.492 9.301 56.462 1.00 0.00 TIP3 H +ATOM 42308 H2 TIP3 6014 38.044 9.112 56.408 1.00 0.00 TIP3 H +ATOM 42309 OH2 TIP3 6015 -40.748 0.402 44.979 1.00 0.00 TIP3 O +ATOM 42310 H1 TIP3 6015 -40.934 -0.535 45.247 1.00 0.00 TIP3 H +ATOM 42311 H2 TIP3 6015 -39.789 0.318 44.820 1.00 0.00 TIP3 H +ATOM 42312 OH2 TIP3 6016 39.054 8.167 48.193 1.00 0.00 TIP3 O +ATOM 42313 H1 TIP3 6016 39.932 8.393 47.885 1.00 0.00 TIP3 H +ATOM 42314 H2 TIP3 6016 39.235 7.565 48.954 1.00 0.00 TIP3 H +ATOM 42315 OH2 TIP3 6017 36.121 6.759 53.940 1.00 0.00 TIP3 O +ATOM 42316 H1 TIP3 6017 36.317 6.251 54.756 1.00 0.00 TIP3 H +ATOM 42317 H2 TIP3 6017 35.527 6.116 53.494 1.00 0.00 TIP3 H +ATOM 42318 OH2 TIP3 6018 37.371 6.637 40.562 1.00 0.00 TIP3 O +ATOM 42319 H1 TIP3 6018 37.926 7.387 40.823 1.00 0.00 TIP3 H +ATOM 42320 H2 TIP3 6018 36.464 6.987 40.671 1.00 0.00 TIP3 H +ATOM 42321 OH2 TIP3 6019 37.833 1.494 53.351 1.00 0.00 TIP3 O +ATOM 42322 H1 TIP3 6019 36.934 1.852 53.255 1.00 0.00 TIP3 H +ATOM 42323 H2 TIP3 6019 37.710 0.662 53.840 1.00 0.00 TIP3 H +ATOM 42324 OH2 TIP3 6020 37.607 13.294 51.720 1.00 0.00 TIP3 O +ATOM 42325 H1 TIP3 6020 37.710 12.338 51.820 1.00 0.00 TIP3 H +ATOM 42326 H2 TIP3 6020 37.734 13.593 52.628 1.00 0.00 TIP3 H +ATOM 42327 OH2 TIP3 6021 38.837 8.585 42.125 1.00 0.00 TIP3 O +ATOM 42328 H1 TIP3 6021 38.039 9.020 42.487 1.00 0.00 TIP3 H +ATOM 42329 H2 TIP3 6021 39.169 9.314 41.565 1.00 0.00 TIP3 H +ATOM 42330 OH2 TIP3 6022 39.584 11.550 41.692 1.00 0.00 TIP3 O +ATOM 42331 H1 TIP3 6022 40.062 12.254 41.256 1.00 0.00 TIP3 H +ATOM 42332 H2 TIP3 6022 39.649 10.963 40.887 1.00 0.00 TIP3 H +ATOM 42333 OH2 TIP3 6023 37.979 4.151 40.443 1.00 0.00 TIP3 O +ATOM 42334 H1 TIP3 6023 37.712 5.077 40.249 1.00 0.00 TIP3 H +ATOM 42335 H2 TIP3 6023 37.287 3.716 39.867 1.00 0.00 TIP3 H +ATOM 42336 OH2 TIP3 6024 38.390 -1.285 48.742 1.00 0.00 TIP3 O +ATOM 42337 H1 TIP3 6024 38.270 -1.308 47.771 1.00 0.00 TIP3 H +ATOM 42338 H2 TIP3 6024 38.110 -2.186 49.008 1.00 0.00 TIP3 H +ATOM 42339 OH2 TIP3 6025 37.280 12.504 44.798 1.00 0.00 TIP3 O +ATOM 42340 H1 TIP3 6025 36.487 13.059 44.757 1.00 0.00 TIP3 H +ATOM 42341 H2 TIP3 6025 37.827 12.916 44.105 1.00 0.00 TIP3 H +ATOM 42342 OH2 TIP3 6026 36.611 15.187 56.056 1.00 0.00 TIP3 O +ATOM 42343 H1 TIP3 6026 37.155 15.042 56.852 1.00 0.00 TIP3 H +ATOM 42344 H2 TIP3 6026 36.161 14.324 55.953 1.00 0.00 TIP3 H +ATOM 42345 OH2 TIP3 6027 36.519 8.973 57.127 1.00 0.00 TIP3 O +ATOM 42346 H1 TIP3 6027 36.643 8.048 56.855 1.00 0.00 TIP3 H +ATOM 42347 H2 TIP3 6027 35.763 9.246 56.580 1.00 0.00 TIP3 H +ATOM 42348 OH2 TIP3 6028 37.432 6.205 56.511 1.00 0.00 TIP3 O +ATOM 42349 H1 TIP3 6028 37.818 5.323 56.423 1.00 0.00 TIP3 H +ATOM 42350 H2 TIP3 6028 37.262 6.230 57.471 1.00 0.00 TIP3 H +ATOM 42351 OH2 TIP3 6029 38.242 1.733 56.629 1.00 0.00 TIP3 O +ATOM 42352 H1 TIP3 6029 38.518 0.978 56.071 1.00 0.00 TIP3 H +ATOM 42353 H2 TIP3 6029 38.283 1.331 57.520 1.00 0.00 TIP3 H +ATOM 42354 OH2 TIP3 6030 36.406 10.901 40.436 1.00 0.00 TIP3 O +ATOM 42355 H1 TIP3 6030 37.380 10.973 40.515 1.00 0.00 TIP3 H +ATOM 42356 H2 TIP3 6030 36.483 10.297 39.656 1.00 0.00 TIP3 H +ATOM 42357 OH2 TIP3 6031 35.334 16.219 45.294 1.00 0.00 TIP3 O +ATOM 42358 H1 TIP3 6031 34.611 15.717 44.849 1.00 0.00 TIP3 H +ATOM 42359 H2 TIP3 6031 35.626 15.589 45.980 1.00 0.00 TIP3 H +ATOM 42360 OH2 TIP3 6032 36.184 14.361 47.171 1.00 0.00 TIP3 O +ATOM 42361 H1 TIP3 6032 35.830 13.482 47.359 1.00 0.00 TIP3 H +ATOM 42362 H2 TIP3 6032 36.370 14.694 48.062 1.00 0.00 TIP3 H +ATOM 42363 OH2 TIP3 6033 36.226 7.400 49.493 1.00 0.00 TIP3 O +ATOM 42364 H1 TIP3 6033 36.335 7.371 48.519 1.00 0.00 TIP3 H +ATOM 42365 H2 TIP3 6033 37.145 7.173 49.722 1.00 0.00 TIP3 H +ATOM 42366 OH2 TIP3 6034 35.784 2.740 55.851 1.00 0.00 TIP3 O +ATOM 42367 H1 TIP3 6034 36.723 2.517 56.015 1.00 0.00 TIP3 H +ATOM 42368 H2 TIP3 6034 35.336 1.901 56.075 1.00 0.00 TIP3 H +ATOM 42369 OH2 TIP3 6035 36.909 1.054 48.685 1.00 0.00 TIP3 O +ATOM 42370 H1 TIP3 6035 37.397 0.224 48.866 1.00 0.00 TIP3 H +ATOM 42371 H2 TIP3 6035 37.591 1.674 49.008 1.00 0.00 TIP3 H +ATOM 42372 OH2 TIP3 6036 35.301 4.093 49.675 1.00 0.00 TIP3 O +ATOM 42373 H1 TIP3 6036 35.854 3.736 48.959 1.00 0.00 TIP3 H +ATOM 42374 H2 TIP3 6036 35.832 4.840 49.963 1.00 0.00 TIP3 H +ATOM 42375 OH2 TIP3 6037 36.075 0.734 44.097 1.00 0.00 TIP3 O +ATOM 42376 H1 TIP3 6037 35.137 0.418 43.925 1.00 0.00 TIP3 H +ATOM 42377 H2 TIP3 6037 36.187 0.781 43.128 1.00 0.00 TIP3 H +ATOM 42378 OH2 TIP3 6038 35.611 -1.066 52.082 1.00 0.00 TIP3 O +ATOM 42379 H1 TIP3 6038 34.939 -1.252 52.759 1.00 0.00 TIP3 H +ATOM 42380 H2 TIP3 6038 35.178 -0.402 51.519 1.00 0.00 TIP3 H +ATOM 42381 OH2 TIP3 6039 37.891 12.026 56.296 1.00 0.00 TIP3 O +ATOM 42382 H1 TIP3 6039 37.144 12.295 55.732 1.00 0.00 TIP3 H +ATOM 42383 H2 TIP3 6039 37.498 12.068 57.167 1.00 0.00 TIP3 H +ATOM 42384 OH2 TIP3 6040 38.165 16.411 52.514 1.00 0.00 TIP3 O +ATOM 42385 H1 TIP3 6040 37.379 16.854 52.145 1.00 0.00 TIP3 H +ATOM 42386 H2 TIP3 6040 37.849 16.137 53.385 1.00 0.00 TIP3 H +ATOM 42387 OH2 TIP3 6041 37.539 15.166 49.590 1.00 0.00 TIP3 O +ATOM 42388 H1 TIP3 6041 37.437 14.597 50.388 1.00 0.00 TIP3 H +ATOM 42389 H2 TIP3 6041 38.264 14.678 49.137 1.00 0.00 TIP3 H +ATOM 42390 OH2 TIP3 6042 39.303 13.699 48.397 1.00 0.00 TIP3 O +ATOM 42391 H1 TIP3 6042 39.312 12.728 48.422 1.00 0.00 TIP3 H +ATOM 42392 H2 TIP3 6042 40.230 13.798 48.667 1.00 0.00 TIP3 H +ATOM 42393 OH2 TIP3 6043 37.980 -1.547 46.111 1.00 0.00 TIP3 O +ATOM 42394 H1 TIP3 6043 37.230 -1.728 45.507 1.00 0.00 TIP3 H +ATOM 42395 H2 TIP3 6043 38.552 -2.319 45.996 1.00 0.00 TIP3 H +ATOM 42396 OH2 TIP3 6044 37.001 -1.683 41.787 1.00 0.00 TIP3 O +ATOM 42397 H1 TIP3 6044 37.393 -1.038 41.170 1.00 0.00 TIP3 H +ATOM 42398 H2 TIP3 6044 36.224 -1.212 42.131 1.00 0.00 TIP3 H +ATOM 42399 OH2 TIP3 6045 36.808 14.228 42.801 1.00 0.00 TIP3 O +ATOM 42400 H1 TIP3 6045 36.191 14.160 42.054 1.00 0.00 TIP3 H +ATOM 42401 H2 TIP3 6045 36.859 15.198 42.852 1.00 0.00 TIP3 H +ATOM 42402 OH2 TIP3 6046 38.844 0.129 40.421 1.00 0.00 TIP3 O +ATOM 42403 H1 TIP3 6046 39.196 -0.335 39.650 1.00 0.00 TIP3 H +ATOM 42404 H2 TIP3 6046 39.634 0.519 40.777 1.00 0.00 TIP3 H +ATOM 42405 OH2 TIP3 6047 38.130 -0.945 55.460 1.00 0.00 TIP3 O +ATOM 42406 H1 TIP3 6047 37.709 -1.718 55.869 1.00 0.00 TIP3 H +ATOM 42407 H2 TIP3 6047 39.064 -1.067 55.748 1.00 0.00 TIP3 H +ATOM 42408 OH2 TIP3 6048 38.576 15.246 39.677 1.00 0.00 TIP3 O +ATOM 42409 H1 TIP3 6048 38.319 15.492 40.577 1.00 0.00 TIP3 H +ATOM 42410 H2 TIP3 6048 39.347 14.684 39.796 1.00 0.00 TIP3 H +ATOM 42411 OH2 TIP3 6049 -28.168 26.533 45.792 1.00 0.00 TIP3 O +ATOM 42412 H1 TIP3 6049 -28.232 27.514 45.830 1.00 0.00 TIP3 H +ATOM 42413 H2 TIP3 6049 -28.906 26.290 45.212 1.00 0.00 TIP3 H +ATOM 42414 OH2 TIP3 6050 -29.278 25.709 49.295 1.00 0.00 TIP3 O +ATOM 42415 H1 TIP3 6050 -29.406 25.161 50.082 1.00 0.00 TIP3 H +ATOM 42416 H2 TIP3 6050 -29.769 25.226 48.607 1.00 0.00 TIP3 H +ATOM 42417 OH2 TIP3 6051 -36.876 25.471 50.877 1.00 0.00 TIP3 O +ATOM 42418 H1 TIP3 6051 -36.870 24.751 51.545 1.00 0.00 TIP3 H +ATOM 42419 H2 TIP3 6051 -36.105 25.982 51.171 1.00 0.00 TIP3 H +ATOM 42420 OH2 TIP3 6052 -25.739 28.695 47.554 1.00 0.00 TIP3 O +ATOM 42421 H1 TIP3 6052 -26.056 27.960 48.091 1.00 0.00 TIP3 H +ATOM 42422 H2 TIP3 6052 -25.592 29.366 48.258 1.00 0.00 TIP3 H +ATOM 42423 OH2 TIP3 6053 -36.100 29.786 49.397 1.00 0.00 TIP3 O +ATOM 42424 H1 TIP3 6053 -36.205 28.916 48.988 1.00 0.00 TIP3 H +ATOM 42425 H2 TIP3 6053 -35.114 29.781 49.423 1.00 0.00 TIP3 H +ATOM 42426 OH2 TIP3 6054 -39.233 23.555 44.385 1.00 0.00 TIP3 O +ATOM 42427 H1 TIP3 6054 -39.615 24.454 44.569 1.00 0.00 TIP3 H +ATOM 42428 H2 TIP3 6054 -39.987 23.040 44.118 1.00 0.00 TIP3 H +ATOM 42429 OH2 TIP3 6055 -38.704 25.624 47.067 1.00 0.00 TIP3 O +ATOM 42430 H1 TIP3 6055 -38.306 24.826 47.460 1.00 0.00 TIP3 H +ATOM 42431 H2 TIP3 6055 -38.080 25.859 46.362 1.00 0.00 TIP3 H +ATOM 42432 OH2 TIP3 6056 -28.475 33.903 47.924 1.00 0.00 TIP3 O +ATOM 42433 H1 TIP3 6056 -27.936 33.207 47.467 1.00 0.00 TIP3 H +ATOM 42434 H2 TIP3 6056 -28.939 33.422 48.618 1.00 0.00 TIP3 H +ATOM 42435 OH2 TIP3 6057 -30.937 28.240 49.784 1.00 0.00 TIP3 O +ATOM 42436 H1 TIP3 6057 -30.686 27.522 49.189 1.00 0.00 TIP3 H +ATOM 42437 H2 TIP3 6057 -30.160 28.234 50.375 1.00 0.00 TIP3 H +ATOM 42438 OH2 TIP3 6058 -22.435 19.864 50.473 1.00 0.00 TIP3 O +ATOM 42439 H1 TIP3 6058 -22.204 20.348 51.305 1.00 0.00 TIP3 H +ATOM 42440 H2 TIP3 6058 -21.733 20.199 49.905 1.00 0.00 TIP3 H +ATOM 42441 OH2 TIP3 6059 -27.755 22.615 50.122 1.00 0.00 TIP3 O +ATOM 42442 H1 TIP3 6059 -27.597 21.653 50.148 1.00 0.00 TIP3 H +ATOM 42443 H2 TIP3 6059 -27.883 22.743 49.162 1.00 0.00 TIP3 H +ATOM 42444 OH2 TIP3 6060 -34.781 20.704 47.267 1.00 0.00 TIP3 O +ATOM 42445 H1 TIP3 6060 -34.530 21.529 46.806 1.00 0.00 TIP3 H +ATOM 42446 H2 TIP3 6060 -35.059 20.123 46.532 1.00 0.00 TIP3 H +ATOM 42447 OH2 TIP3 6061 -27.015 20.821 45.749 1.00 0.00 TIP3 O +ATOM 42448 H1 TIP3 6061 -26.343 20.432 46.350 1.00 0.00 TIP3 H +ATOM 42449 H2 TIP3 6061 -26.424 21.361 45.194 1.00 0.00 TIP3 H +ATOM 42450 OH2 TIP3 6062 -37.942 23.157 47.969 1.00 0.00 TIP3 O +ATOM 42451 H1 TIP3 6062 -37.384 22.624 48.588 1.00 0.00 TIP3 H +ATOM 42452 H2 TIP3 6062 -37.570 22.830 47.124 1.00 0.00 TIP3 H +ATOM 42453 OH2 TIP3 6063 -32.888 24.687 47.416 1.00 0.00 TIP3 O +ATOM 42454 H1 TIP3 6063 -32.217 24.107 47.822 1.00 0.00 TIP3 H +ATOM 42455 H2 TIP3 6063 -33.404 24.037 46.910 1.00 0.00 TIP3 H +ATOM 42456 OH2 TIP3 6064 -22.012 21.199 52.726 1.00 0.00 TIP3 O +ATOM 42457 H1 TIP3 6064 -22.539 22.027 52.689 1.00 0.00 TIP3 H +ATOM 42458 H2 TIP3 6064 -21.766 21.166 53.659 1.00 0.00 TIP3 H +ATOM 42459 OH2 TIP3 6065 -35.804 19.585 51.356 1.00 0.00 TIP3 O +ATOM 42460 H1 TIP3 6065 -35.997 20.223 50.648 1.00 0.00 TIP3 H +ATOM 42461 H2 TIP3 6065 -36.404 19.909 52.066 1.00 0.00 TIP3 H +ATOM 42462 OH2 TIP3 6066 -28.524 29.065 44.893 1.00 0.00 TIP3 O +ATOM 42463 H1 TIP3 6066 -28.723 28.844 43.972 1.00 0.00 TIP3 H +ATOM 42464 H2 TIP3 6066 -28.772 30.010 44.967 1.00 0.00 TIP3 H +ATOM 42465 OH2 TIP3 6067 -33.136 27.475 51.681 1.00 0.00 TIP3 O +ATOM 42466 H1 TIP3 6067 -33.905 28.040 51.860 1.00 0.00 TIP3 H +ATOM 42467 H2 TIP3 6067 -32.496 28.024 51.228 1.00 0.00 TIP3 H +ATOM 42468 OH2 TIP3 6068 -25.083 20.184 47.680 1.00 0.00 TIP3 O +ATOM 42469 H1 TIP3 6068 -25.344 19.396 48.169 1.00 0.00 TIP3 H +ATOM 42470 H2 TIP3 6068 -24.454 20.575 48.306 1.00 0.00 TIP3 H +ATOM 42471 OH2 TIP3 6069 -36.334 21.413 49.217 1.00 0.00 TIP3 O +ATOM 42472 H1 TIP3 6069 -35.759 22.049 49.728 1.00 0.00 TIP3 H +ATOM 42473 H2 TIP3 6069 -35.634 21.046 48.616 1.00 0.00 TIP3 H +ATOM 42474 OH2 TIP3 6070 -34.842 29.344 52.362 1.00 0.00 TIP3 O +ATOM 42475 H1 TIP3 6070 -34.875 30.282 52.091 1.00 0.00 TIP3 H +ATOM 42476 H2 TIP3 6070 -35.689 29.214 52.843 1.00 0.00 TIP3 H +ATOM 42477 OH2 TIP3 6071 -38.781 28.872 43.189 1.00 0.00 TIP3 O +ATOM 42478 H1 TIP3 6071 -38.936 29.247 42.320 1.00 0.00 TIP3 H +ATOM 42479 H2 TIP3 6071 -38.595 29.676 43.716 1.00 0.00 TIP3 H +ATOM 42480 OH2 TIP3 6072 -25.209 30.536 49.592 1.00 0.00 TIP3 O +ATOM 42481 H1 TIP3 6072 -25.942 30.498 50.250 1.00 0.00 TIP3 H +ATOM 42482 H2 TIP3 6072 -24.703 31.334 49.807 1.00 0.00 TIP3 H +ATOM 42483 OH2 TIP3 6073 -24.815 18.809 51.372 1.00 0.00 TIP3 O +ATOM 42484 H1 TIP3 6073 -25.514 19.462 51.228 1.00 0.00 TIP3 H +ATOM 42485 H2 TIP3 6073 -24.066 19.210 50.883 1.00 0.00 TIP3 H +ATOM 42486 OH2 TIP3 6074 -31.885 16.944 48.850 1.00 0.00 TIP3 O +ATOM 42487 H1 TIP3 6074 -32.068 16.005 48.703 1.00 0.00 TIP3 H +ATOM 42488 H2 TIP3 6074 -32.750 17.302 49.145 1.00 0.00 TIP3 H +ATOM 42489 OH2 TIP3 6075 -26.832 32.324 46.652 1.00 0.00 TIP3 O +ATOM 42490 H1 TIP3 6075 -26.488 31.606 46.064 1.00 0.00 TIP3 H +ATOM 42491 H2 TIP3 6075 -26.380 33.092 46.223 1.00 0.00 TIP3 H +ATOM 42492 OH2 TIP3 6076 -25.658 30.284 45.125 1.00 0.00 TIP3 O +ATOM 42493 H1 TIP3 6076 -25.949 29.607 44.491 1.00 0.00 TIP3 H +ATOM 42494 H2 TIP3 6076 -25.596 29.749 45.938 1.00 0.00 TIP3 H +ATOM 42495 OH2 TIP3 6077 -23.486 28.571 53.498 1.00 0.00 TIP3 O +ATOM 42496 H1 TIP3 6077 -23.920 28.017 52.816 1.00 0.00 TIP3 H +ATOM 42497 H2 TIP3 6077 -23.880 29.429 53.279 1.00 0.00 TIP3 H +ATOM 42498 OH2 TIP3 6078 -29.518 25.743 43.324 1.00 0.00 TIP3 O +ATOM 42499 H1 TIP3 6078 -30.195 26.341 42.948 1.00 0.00 TIP3 H +ATOM 42500 H2 TIP3 6078 -28.778 25.832 42.694 1.00 0.00 TIP3 H +ATOM 42501 OH2 TIP3 6079 -29.424 24.341 40.325 1.00 0.00 TIP3 O +ATOM 42502 H1 TIP3 6079 -28.743 24.349 41.011 1.00 0.00 TIP3 H +ATOM 42503 H2 TIP3 6079 -29.127 23.586 39.804 1.00 0.00 TIP3 H +ATOM 42504 OH2 TIP3 6080 -22.181 25.165 51.515 1.00 0.00 TIP3 O +ATOM 42505 H1 TIP3 6080 -22.800 25.926 51.625 1.00 0.00 TIP3 H +ATOM 42506 H2 TIP3 6080 -21.596 25.499 50.811 1.00 0.00 TIP3 H +ATOM 42507 OH2 TIP3 6081 -26.037 25.933 44.256 1.00 0.00 TIP3 O +ATOM 42508 H1 TIP3 6081 -26.794 26.194 44.835 1.00 0.00 TIP3 H +ATOM 42509 H2 TIP3 6081 -25.591 25.259 44.788 1.00 0.00 TIP3 H +ATOM 42510 OH2 TIP3 6082 -26.122 24.137 53.413 1.00 0.00 TIP3 O +ATOM 42511 H1 TIP3 6082 -26.133 24.975 53.905 1.00 0.00 TIP3 H +ATOM 42512 H2 TIP3 6082 -26.753 24.392 52.706 1.00 0.00 TIP3 H +ATOM 42513 OH2 TIP3 6083 -34.503 26.627 46.144 1.00 0.00 TIP3 O +ATOM 42514 H1 TIP3 6083 -34.794 26.227 45.290 1.00 0.00 TIP3 H +ATOM 42515 H2 TIP3 6083 -33.898 25.948 46.532 1.00 0.00 TIP3 H +ATOM 42516 OH2 TIP3 6084 -33.262 29.867 48.855 1.00 0.00 TIP3 O +ATOM 42517 H1 TIP3 6084 -33.119 29.454 47.998 1.00 0.00 TIP3 H +ATOM 42518 H2 TIP3 6084 -32.408 29.674 49.298 1.00 0.00 TIP3 H +ATOM 42519 OH2 TIP3 6085 -34.395 25.936 49.378 1.00 0.00 TIP3 O +ATOM 42520 H1 TIP3 6085 -33.680 25.457 48.909 1.00 0.00 TIP3 H +ATOM 42521 H2 TIP3 6085 -33.967 25.924 50.269 1.00 0.00 TIP3 H +ATOM 42522 OH2 TIP3 6086 -27.941 30.910 50.572 1.00 0.00 TIP3 O +ATOM 42523 H1 TIP3 6086 -28.132 31.404 51.379 1.00 0.00 TIP3 H +ATOM 42524 H2 TIP3 6086 -28.022 29.996 50.963 1.00 0.00 TIP3 H +ATOM 42525 OH2 TIP3 6087 -33.193 29.784 54.578 1.00 0.00 TIP3 O +ATOM 42526 H1 TIP3 6087 -33.652 30.492 55.068 1.00 0.00 TIP3 H +ATOM 42527 H2 TIP3 6087 -33.802 29.578 53.832 1.00 0.00 TIP3 H +ATOM 42528 OH2 TIP3 6088 -27.170 25.205 41.904 1.00 0.00 TIP3 O +ATOM 42529 H1 TIP3 6088 -26.634 25.374 42.715 1.00 0.00 TIP3 H +ATOM 42530 H2 TIP3 6088 -26.703 25.689 41.181 1.00 0.00 TIP3 H +ATOM 42531 OH2 TIP3 6089 -36.254 26.048 53.606 1.00 0.00 TIP3 O +ATOM 42532 H1 TIP3 6089 -36.164 26.638 54.370 1.00 0.00 TIP3 H +ATOM 42533 H2 TIP3 6089 -37.235 25.964 53.537 1.00 0.00 TIP3 H +ATOM 42534 OH2 TIP3 6090 -29.422 31.967 45.315 1.00 0.00 TIP3 O +ATOM 42535 H1 TIP3 6090 -29.112 32.159 46.200 1.00 0.00 TIP3 H +ATOM 42536 H2 TIP3 6090 -30.112 32.625 45.167 1.00 0.00 TIP3 H +ATOM 42537 OH2 TIP3 6091 -34.959 31.846 55.325 1.00 0.00 TIP3 O +ATOM 42538 H1 TIP3 6091 -35.000 31.746 54.353 1.00 0.00 TIP3 H +ATOM 42539 H2 TIP3 6091 -35.890 31.671 55.572 1.00 0.00 TIP3 H +ATOM 42540 OH2 TIP3 6092 -23.459 16.887 41.852 1.00 0.00 TIP3 O +ATOM 42541 H1 TIP3 6092 -24.431 16.961 42.001 1.00 0.00 TIP3 H +ATOM 42542 H2 TIP3 6092 -23.259 17.727 41.392 1.00 0.00 TIP3 H +ATOM 42543 OH2 TIP3 6093 -35.424 25.627 43.636 1.00 0.00 TIP3 O +ATOM 42544 H1 TIP3 6093 -35.812 26.443 43.263 1.00 0.00 TIP3 H +ATOM 42545 H2 TIP3 6093 -36.136 24.991 43.571 1.00 0.00 TIP3 H +ATOM 42546 OH2 TIP3 6094 -22.368 31.215 40.198 1.00 0.00 TIP3 O +ATOM 42547 H1 TIP3 6094 -22.183 32.159 40.339 1.00 0.00 TIP3 H +ATOM 42548 H2 TIP3 6094 -21.456 30.873 40.208 1.00 0.00 TIP3 H +ATOM 42549 OH2 TIP3 6095 -39.164 28.071 52.524 1.00 0.00 TIP3 O +ATOM 42550 H1 TIP3 6095 -39.955 28.124 51.971 1.00 0.00 TIP3 H +ATOM 42551 H2 TIP3 6095 -39.330 27.202 52.933 1.00 0.00 TIP3 H +ATOM 42552 OH2 TIP3 6096 -39.108 30.907 49.397 1.00 0.00 TIP3 O +ATOM 42553 H1 TIP3 6096 -38.180 30.884 49.676 1.00 0.00 TIP3 H +ATOM 42554 H2 TIP3 6096 -39.441 31.576 50.031 1.00 0.00 TIP3 H +ATOM 42555 OH2 TIP3 6097 -21.356 31.355 55.159 1.00 0.00 TIP3 O +ATOM 42556 H1 TIP3 6097 -21.586 30.417 55.186 1.00 0.00 TIP3 H +ATOM 42557 H2 TIP3 6097 -22.178 31.774 55.487 1.00 0.00 TIP3 H +ATOM 42558 OH2 TIP3 6098 -30.595 31.186 53.914 1.00 0.00 TIP3 O +ATOM 42559 H1 TIP3 6098 -30.474 31.926 54.544 1.00 0.00 TIP3 H +ATOM 42560 H2 TIP3 6098 -31.358 30.681 54.254 1.00 0.00 TIP3 H +ATOM 42561 OH2 TIP3 6099 -29.990 34.712 43.864 1.00 0.00 TIP3 O +ATOM 42562 H1 TIP3 6099 -30.309 34.558 42.947 1.00 0.00 TIP3 H +ATOM 42563 H2 TIP3 6099 -30.210 35.621 44.125 1.00 0.00 TIP3 H +ATOM 42564 OH2 TIP3 6100 -36.361 33.731 45.708 1.00 0.00 TIP3 O +ATOM 42565 H1 TIP3 6100 -36.227 33.257 46.555 1.00 0.00 TIP3 H +ATOM 42566 H2 TIP3 6100 -37.194 33.334 45.410 1.00 0.00 TIP3 H +ATOM 42567 OH2 TIP3 6101 -26.996 33.972 40.792 1.00 0.00 TIP3 O +ATOM 42568 H1 TIP3 6101 -26.488 33.240 40.360 1.00 0.00 TIP3 H +ATOM 42569 H2 TIP3 6101 -26.912 33.713 41.733 1.00 0.00 TIP3 H +ATOM 42570 OH2 TIP3 6102 -27.285 33.956 43.540 1.00 0.00 TIP3 O +ATOM 42571 H1 TIP3 6102 -28.241 33.944 43.749 1.00 0.00 TIP3 H +ATOM 42572 H2 TIP3 6102 -26.990 33.213 44.093 1.00 0.00 TIP3 H +ATOM 42573 OH2 TIP3 6103 -24.379 22.966 55.676 1.00 0.00 TIP3 O +ATOM 42574 H1 TIP3 6103 -24.761 23.399 54.898 1.00 0.00 TIP3 H +ATOM 42575 H2 TIP3 6103 -24.274 22.051 55.370 1.00 0.00 TIP3 H +ATOM 42576 OH2 TIP3 6104 -37.123 29.447 53.680 1.00 0.00 TIP3 O +ATOM 42577 H1 TIP3 6104 -36.937 29.036 54.554 1.00 0.00 TIP3 H +ATOM 42578 H2 TIP3 6104 -37.981 29.018 53.445 1.00 0.00 TIP3 H +ATOM 42579 OH2 TIP3 6105 -34.455 17.814 49.598 1.00 0.00 TIP3 O +ATOM 42580 H1 TIP3 6105 -35.332 17.768 49.184 1.00 0.00 TIP3 H +ATOM 42581 H2 TIP3 6105 -34.538 18.644 50.092 1.00 0.00 TIP3 H +ATOM 42582 OH2 TIP3 6106 -29.785 17.542 52.917 1.00 0.00 TIP3 O +ATOM 42583 H1 TIP3 6106 -29.402 17.102 53.703 1.00 0.00 TIP3 H +ATOM 42584 H2 TIP3 6106 -30.757 17.417 53.052 1.00 0.00 TIP3 H +ATOM 42585 OH2 TIP3 6107 -26.566 21.384 53.798 1.00 0.00 TIP3 O +ATOM 42586 H1 TIP3 6107 -27.104 21.152 54.594 1.00 0.00 TIP3 H +ATOM 42587 H2 TIP3 6107 -26.714 22.330 53.633 1.00 0.00 TIP3 H +ATOM 42588 OH2 TIP3 6108 -25.745 26.223 39.827 1.00 0.00 TIP3 O +ATOM 42589 H1 TIP3 6108 -25.825 26.040 38.865 1.00 0.00 TIP3 H +ATOM 42590 H2 TIP3 6108 -24.882 26.665 39.812 1.00 0.00 TIP3 H +ATOM 42591 OH2 TIP3 6109 -30.180 20.145 40.239 1.00 0.00 TIP3 O +ATOM 42592 H1 TIP3 6109 -30.494 20.059 41.155 1.00 0.00 TIP3 H +ATOM 42593 H2 TIP3 6109 -30.456 19.262 39.925 1.00 0.00 TIP3 H +ATOM 42594 OH2 TIP3 6110 -34.633 22.498 50.657 1.00 0.00 TIP3 O +ATOM 42595 H1 TIP3 6110 -35.045 22.732 51.509 1.00 0.00 TIP3 H +ATOM 42596 H2 TIP3 6110 -34.318 23.417 50.470 1.00 0.00 TIP3 H +ATOM 42597 OH2 TIP3 6111 -34.361 22.903 45.741 1.00 0.00 TIP3 O +ATOM 42598 H1 TIP3 6111 -35.292 22.714 45.569 1.00 0.00 TIP3 H +ATOM 42599 H2 TIP3 6111 -33.979 22.674 44.869 1.00 0.00 TIP3 H +ATOM 42600 OH2 TIP3 6112 -28.858 23.460 44.484 1.00 0.00 TIP3 O +ATOM 42601 H1 TIP3 6112 -29.236 24.288 44.104 1.00 0.00 TIP3 H +ATOM 42602 H2 TIP3 6112 -28.182 23.245 43.817 1.00 0.00 TIP3 H +ATOM 42603 OH2 TIP3 6113 -29.760 23.652 55.900 1.00 0.00 TIP3 O +ATOM 42604 H1 TIP3 6113 -30.325 22.899 56.193 1.00 0.00 TIP3 H +ATOM 42605 H2 TIP3 6113 -28.941 23.525 56.407 1.00 0.00 TIP3 H +ATOM 42606 OH2 TIP3 6114 -27.824 22.969 47.351 1.00 0.00 TIP3 O +ATOM 42607 H1 TIP3 6114 -28.120 23.532 46.614 1.00 0.00 TIP3 H +ATOM 42608 H2 TIP3 6114 -27.739 22.119 46.876 1.00 0.00 TIP3 H +ATOM 42609 OH2 TIP3 6115 -36.664 23.013 52.512 1.00 0.00 TIP3 O +ATOM 42610 H1 TIP3 6115 -36.622 23.511 53.344 1.00 0.00 TIP3 H +ATOM 42611 H2 TIP3 6115 -37.195 22.234 52.741 1.00 0.00 TIP3 H +ATOM 42612 OH2 TIP3 6116 -33.381 20.518 39.394 1.00 0.00 TIP3 O +ATOM 42613 H1 TIP3 6116 -33.831 20.035 40.123 1.00 0.00 TIP3 H +ATOM 42614 H2 TIP3 6116 -34.096 20.877 38.857 1.00 0.00 TIP3 H +ATOM 42615 OH2 TIP3 6117 -40.042 20.043 47.202 1.00 0.00 TIP3 O +ATOM 42616 H1 TIP3 6117 -39.127 19.915 47.537 1.00 0.00 TIP3 H +ATOM 42617 H2 TIP3 6117 -40.058 19.716 46.277 1.00 0.00 TIP3 H +ATOM 42618 OH2 TIP3 6118 -38.765 21.160 42.158 1.00 0.00 TIP3 O +ATOM 42619 H1 TIP3 6118 -38.319 21.410 41.314 1.00 0.00 TIP3 H +ATOM 42620 H2 TIP3 6118 -39.646 21.514 42.087 1.00 0.00 TIP3 H +ATOM 42621 OH2 TIP3 6119 -28.552 24.524 51.854 1.00 0.00 TIP3 O +ATOM 42622 H1 TIP3 6119 -28.275 23.800 51.262 1.00 0.00 TIP3 H +ATOM 42623 H2 TIP3 6119 -29.112 24.075 52.511 1.00 0.00 TIP3 H +ATOM 42624 OH2 TIP3 6120 -31.813 20.537 46.708 1.00 0.00 TIP3 O +ATOM 42625 H1 TIP3 6120 -32.751 20.479 46.965 1.00 0.00 TIP3 H +ATOM 42626 H2 TIP3 6120 -31.345 20.284 47.518 1.00 0.00 TIP3 H +ATOM 42627 OH2 TIP3 6121 -37.124 21.934 45.621 1.00 0.00 TIP3 O +ATOM 42628 H1 TIP3 6121 -37.690 22.316 44.935 1.00 0.00 TIP3 H +ATOM 42629 H2 TIP3 6121 -36.694 21.203 45.115 1.00 0.00 TIP3 H +ATOM 42630 OH2 TIP3 6122 -33.411 22.132 43.218 1.00 0.00 TIP3 O +ATOM 42631 H1 TIP3 6122 -32.444 22.203 43.357 1.00 0.00 TIP3 H +ATOM 42632 H2 TIP3 6122 -33.640 22.821 42.573 1.00 0.00 TIP3 H +ATOM 42633 OH2 TIP3 6123 -27.408 19.767 49.921 1.00 0.00 TIP3 O +ATOM 42634 H1 TIP3 6123 -28.083 19.767 50.636 1.00 0.00 TIP3 H +ATOM 42635 H2 TIP3 6123 -27.906 19.456 49.150 1.00 0.00 TIP3 H +ATOM 42636 OH2 TIP3 6124 -34.583 23.271 40.772 1.00 0.00 TIP3 O +ATOM 42637 H1 TIP3 6124 -34.966 22.623 40.166 1.00 0.00 TIP3 H +ATOM 42638 H2 TIP3 6124 -33.739 23.486 40.332 1.00 0.00 TIP3 H +ATOM 42639 OH2 TIP3 6125 -24.488 35.900 56.482 1.00 0.00 TIP3 O +ATOM 42640 H1 TIP3 6125 -24.193 35.638 55.588 1.00 0.00 TIP3 H +ATOM 42641 H2 TIP3 6125 -23.608 35.696 56.835 1.00 0.00 TIP3 H +ATOM 42642 OH2 TIP3 6126 -36.595 27.955 55.863 1.00 0.00 TIP3 O +ATOM 42643 H1 TIP3 6126 -35.781 27.966 56.415 1.00 0.00 TIP3 H +ATOM 42644 H2 TIP3 6126 -37.289 27.910 56.533 1.00 0.00 TIP3 H +ATOM 42645 OH2 TIP3 6127 -30.619 23.223 48.550 1.00 0.00 TIP3 O +ATOM 42646 H1 TIP3 6127 -29.931 22.727 48.100 1.00 0.00 TIP3 H +ATOM 42647 H2 TIP3 6127 -30.721 22.751 49.385 1.00 0.00 TIP3 H +ATOM 42648 OH2 TIP3 6128 -35.559 19.429 44.996 1.00 0.00 TIP3 O +ATOM 42649 H1 TIP3 6128 -35.875 18.507 45.075 1.00 0.00 TIP3 H +ATOM 42650 H2 TIP3 6128 -34.743 19.296 44.498 1.00 0.00 TIP3 H +ATOM 42651 OH2 TIP3 6129 -31.947 21.564 51.059 1.00 0.00 TIP3 O +ATOM 42652 H1 TIP3 6129 -32.693 22.200 51.070 1.00 0.00 TIP3 H +ATOM 42653 H2 TIP3 6129 -31.351 21.996 51.697 1.00 0.00 TIP3 H +ATOM 42654 OH2 TIP3 6130 -31.318 27.782 42.731 1.00 0.00 TIP3 O +ATOM 42655 H1 TIP3 6130 -32.129 27.368 42.368 1.00 0.00 TIP3 H +ATOM 42656 H2 TIP3 6130 -31.582 27.978 43.654 1.00 0.00 TIP3 H +ATOM 42657 OH2 TIP3 6131 -24.102 26.954 51.461 1.00 0.00 TIP3 O +ATOM 42658 H1 TIP3 6131 -23.586 27.549 50.877 1.00 0.00 TIP3 H +ATOM 42659 H2 TIP3 6131 -24.998 27.081 51.091 1.00 0.00 TIP3 H +ATOM 42660 OH2 TIP3 6132 -27.550 20.602 40.936 1.00 0.00 TIP3 O +ATOM 42661 H1 TIP3 6132 -28.482 20.804 40.750 1.00 0.00 TIP3 H +ATOM 42662 H2 TIP3 6132 -27.168 21.446 41.259 1.00 0.00 TIP3 H +ATOM 42663 OH2 TIP3 6133 -29.715 28.113 53.980 1.00 0.00 TIP3 O +ATOM 42664 H1 TIP3 6133 -30.195 27.610 54.644 1.00 0.00 TIP3 H +ATOM 42665 H2 TIP3 6133 -30.079 28.995 54.077 1.00 0.00 TIP3 H +ATOM 42666 OH2 TIP3 6134 -26.817 22.611 42.418 1.00 0.00 TIP3 O +ATOM 42667 H1 TIP3 6134 -26.002 22.440 42.949 1.00 0.00 TIP3 H +ATOM 42668 H2 TIP3 6134 -26.612 23.442 41.968 1.00 0.00 TIP3 H +ATOM 42669 OH2 TIP3 6135 -36.432 27.237 48.388 1.00 0.00 TIP3 O +ATOM 42670 H1 TIP3 6135 -35.612 27.197 47.853 1.00 0.00 TIP3 H +ATOM 42671 H2 TIP3 6135 -36.113 26.502 48.969 1.00 0.00 TIP3 H +ATOM 42672 OH2 TIP3 6136 -29.233 29.274 41.783 1.00 0.00 TIP3 O +ATOM 42673 H1 TIP3 6136 -29.613 30.122 42.093 1.00 0.00 TIP3 H +ATOM 42674 H2 TIP3 6136 -29.966 28.647 41.978 1.00 0.00 TIP3 H +ATOM 42675 OH2 TIP3 6137 -38.834 25.389 53.610 1.00 0.00 TIP3 O +ATOM 42676 H1 TIP3 6137 -38.861 25.174 54.563 1.00 0.00 TIP3 H +ATOM 42677 H2 TIP3 6137 -39.746 25.151 53.344 1.00 0.00 TIP3 H +ATOM 42678 OH2 TIP3 6138 -32.181 25.118 55.967 1.00 0.00 TIP3 O +ATOM 42679 H1 TIP3 6138 -32.562 24.828 55.124 1.00 0.00 TIP3 H +ATOM 42680 H2 TIP3 6138 -31.257 24.825 55.867 1.00 0.00 TIP3 H +ATOM 42681 OH2 TIP3 6139 -28.154 30.329 54.212 1.00 0.00 TIP3 O +ATOM 42682 H1 TIP3 6139 -28.862 30.853 53.829 1.00 0.00 TIP3 H +ATOM 42683 H2 TIP3 6139 -27.782 30.885 54.910 1.00 0.00 TIP3 H +ATOM 42684 OH2 TIP3 6140 -21.625 22.926 42.069 1.00 0.00 TIP3 O +ATOM 42685 H1 TIP3 6140 -22.347 22.449 41.611 1.00 0.00 TIP3 H +ATOM 42686 H2 TIP3 6140 -21.820 23.857 41.873 1.00 0.00 TIP3 H +ATOM 42687 OH2 TIP3 6141 -21.748 28.511 55.259 1.00 0.00 TIP3 O +ATOM 42688 H1 TIP3 6141 -22.651 28.730 54.918 1.00 0.00 TIP3 H +ATOM 42689 H2 TIP3 6141 -21.296 28.502 54.385 1.00 0.00 TIP3 H +ATOM 42690 OH2 TIP3 6142 -23.656 31.504 42.648 1.00 0.00 TIP3 O +ATOM 42691 H1 TIP3 6142 -23.937 30.664 43.026 1.00 0.00 TIP3 H +ATOM 42692 H2 TIP3 6142 -23.237 31.256 41.806 1.00 0.00 TIP3 H +ATOM 42693 OH2 TIP3 6143 -26.335 26.356 49.783 1.00 0.00 TIP3 O +ATOM 42694 H1 TIP3 6143 -27.279 26.176 49.658 1.00 0.00 TIP3 H +ATOM 42695 H2 TIP3 6143 -25.924 25.593 49.351 1.00 0.00 TIP3 H +ATOM 42696 OH2 TIP3 6144 -33.830 30.633 45.861 1.00 0.00 TIP3 O +ATOM 42697 H1 TIP3 6144 -33.389 31.494 45.730 1.00 0.00 TIP3 H +ATOM 42698 H2 TIP3 6144 -34.721 30.910 45.597 1.00 0.00 TIP3 H +ATOM 42699 OH2 TIP3 6145 -38.174 25.469 40.596 1.00 0.00 TIP3 O +ATOM 42700 H1 TIP3 6145 -37.547 26.181 40.894 1.00 0.00 TIP3 H +ATOM 42701 H2 TIP3 6145 -38.981 25.972 40.743 1.00 0.00 TIP3 H +ATOM 42702 OH2 TIP3 6146 -32.401 28.297 45.384 1.00 0.00 TIP3 O +ATOM 42703 H1 TIP3 6146 -32.741 29.212 45.479 1.00 0.00 TIP3 H +ATOM 42704 H2 TIP3 6146 -33.097 27.814 45.869 1.00 0.00 TIP3 H +ATOM 42705 OH2 TIP3 6147 -31.990 32.581 52.082 1.00 0.00 TIP3 O +ATOM 42706 H1 TIP3 6147 -31.529 33.207 51.515 1.00 0.00 TIP3 H +ATOM 42707 H2 TIP3 6147 -31.275 32.121 52.563 1.00 0.00 TIP3 H +ATOM 42708 OH2 TIP3 6148 -33.704 33.267 45.050 1.00 0.00 TIP3 O +ATOM 42709 H1 TIP3 6148 -34.681 33.391 45.079 1.00 0.00 TIP3 H +ATOM 42710 H2 TIP3 6148 -33.453 34.158 45.328 1.00 0.00 TIP3 H +ATOM 42711 OH2 TIP3 6149 -28.519 28.462 51.426 1.00 0.00 TIP3 O +ATOM 42712 H1 TIP3 6149 -28.807 28.291 52.354 1.00 0.00 TIP3 H +ATOM 42713 H2 TIP3 6149 -27.792 27.831 51.313 1.00 0.00 TIP3 H +ATOM 42714 OH2 TIP3 6150 -26.092 29.644 40.535 1.00 0.00 TIP3 O +ATOM 42715 H1 TIP3 6150 -25.796 29.139 41.320 1.00 0.00 TIP3 H +ATOM 42716 H2 TIP3 6150 -27.037 29.419 40.584 1.00 0.00 TIP3 H +ATOM 42717 OH2 TIP3 6151 -25.656 33.127 53.955 1.00 0.00 TIP3 O +ATOM 42718 H1 TIP3 6151 -26.246 32.508 53.491 1.00 0.00 TIP3 H +ATOM 42719 H2 TIP3 6151 -25.443 33.773 53.261 1.00 0.00 TIP3 H +ATOM 42720 OH2 TIP3 6152 -21.632 33.903 40.816 1.00 0.00 TIP3 O +ATOM 42721 H1 TIP3 6152 -21.020 34.583 40.485 1.00 0.00 TIP3 H +ATOM 42722 H2 TIP3 6152 -22.385 34.490 41.068 1.00 0.00 TIP3 H +ATOM 42723 OH2 TIP3 6153 -37.564 20.324 53.243 1.00 0.00 TIP3 O +ATOM 42724 H1 TIP3 6153 -38.441 20.724 53.367 1.00 0.00 TIP3 H +ATOM 42725 H2 TIP3 6153 -37.657 19.487 53.718 1.00 0.00 TIP3 H +ATOM 42726 OH2 TIP3 6154 -25.336 28.235 42.780 1.00 0.00 TIP3 O +ATOM 42727 H1 TIP3 6154 -25.583 27.437 43.298 1.00 0.00 TIP3 H +ATOM 42728 H2 TIP3 6154 -24.375 28.236 42.915 1.00 0.00 TIP3 H +ATOM 42729 OH2 TIP3 6155 -37.916 32.053 51.694 1.00 0.00 TIP3 O +ATOM 42730 H1 TIP3 6155 -37.512 31.185 51.814 1.00 0.00 TIP3 H +ATOM 42731 H2 TIP3 6155 -37.723 32.455 52.555 1.00 0.00 TIP3 H +ATOM 42732 OH2 TIP3 6156 -31.991 30.659 39.023 1.00 0.00 TIP3 O +ATOM 42733 H1 TIP3 6156 -31.905 29.882 38.450 1.00 0.00 TIP3 H +ATOM 42734 H2 TIP3 6156 -32.504 30.245 39.759 1.00 0.00 TIP3 H +ATOM 42735 OH2 TIP3 6157 -33.191 30.205 41.495 1.00 0.00 TIP3 O +ATOM 42736 H1 TIP3 6157 -32.967 29.690 42.270 1.00 0.00 TIP3 H +ATOM 42737 H2 TIP3 6157 -33.221 31.130 41.812 1.00 0.00 TIP3 H +ATOM 42738 OH2 TIP3 6158 -36.763 27.403 41.860 1.00 0.00 TIP3 O +ATOM 42739 H1 TIP3 6158 -37.355 27.815 42.526 1.00 0.00 TIP3 H +ATOM 42740 H2 TIP3 6158 -36.232 28.210 41.627 1.00 0.00 TIP3 H +ATOM 42741 OH2 TIP3 6159 -28.840 20.137 52.329 1.00 0.00 TIP3 O +ATOM 42742 H1 TIP3 6159 -28.113 20.203 52.957 1.00 0.00 TIP3 H +ATOM 42743 H2 TIP3 6159 -29.213 19.257 52.546 1.00 0.00 TIP3 H +ATOM 42744 OH2 TIP3 6160 -28.153 19.701 43.435 1.00 0.00 TIP3 O +ATOM 42745 H1 TIP3 6160 -27.876 20.100 42.589 1.00 0.00 TIP3 H +ATOM 42746 H2 TIP3 6160 -27.496 20.078 44.039 1.00 0.00 TIP3 H +ATOM 42747 OH2 TIP3 6161 -30.303 31.928 42.263 1.00 0.00 TIP3 O +ATOM 42748 H1 TIP3 6161 -31.229 32.294 42.237 1.00 0.00 TIP3 H +ATOM 42749 H2 TIP3 6161 -29.861 32.395 41.550 1.00 0.00 TIP3 H +ATOM 42750 OH2 TIP3 6162 -30.885 21.430 44.197 1.00 0.00 TIP3 O +ATOM 42751 H1 TIP3 6162 -30.123 22.040 44.257 1.00 0.00 TIP3 H +ATOM 42752 H2 TIP3 6162 -31.137 21.284 45.130 1.00 0.00 TIP3 H +ATOM 42753 OH2 TIP3 6163 -30.318 22.469 53.401 1.00 0.00 TIP3 O +ATOM 42754 H1 TIP3 6163 -30.237 23.059 54.175 1.00 0.00 TIP3 H +ATOM 42755 H2 TIP3 6163 -29.627 21.799 53.482 1.00 0.00 TIP3 H +ATOM 42756 OH2 TIP3 6164 -30.053 18.450 45.030 1.00 0.00 TIP3 O +ATOM 42757 H1 TIP3 6164 -30.359 19.116 45.665 1.00 0.00 TIP3 H +ATOM 42758 H2 TIP3 6164 -29.333 18.992 44.616 1.00 0.00 TIP3 H +ATOM 42759 OH2 TIP3 6165 -32.785 32.886 42.254 1.00 0.00 TIP3 O +ATOM 42760 H1 TIP3 6165 -33.051 33.609 41.628 1.00 0.00 TIP3 H +ATOM 42761 H2 TIP3 6165 -33.377 33.186 42.990 1.00 0.00 TIP3 H +ATOM 42762 OH2 TIP3 6166 -34.347 19.649 41.751 1.00 0.00 TIP3 O +ATOM 42763 H1 TIP3 6166 -34.396 20.497 42.230 1.00 0.00 TIP3 H +ATOM 42764 H2 TIP3 6166 -33.458 19.349 42.035 1.00 0.00 TIP3 H +ATOM 42765 OH2 TIP3 6167 -24.176 20.294 54.248 1.00 0.00 TIP3 O +ATOM 42766 H1 TIP3 6167 -25.080 20.659 54.095 1.00 0.00 TIP3 H +ATOM 42767 H2 TIP3 6167 -23.816 20.315 53.347 1.00 0.00 TIP3 H +ATOM 42768 OH2 TIP3 6168 -25.513 24.086 48.189 1.00 0.00 TIP3 O +ATOM 42769 H1 TIP3 6168 -26.373 23.669 47.974 1.00 0.00 TIP3 H +ATOM 42770 H2 TIP3 6168 -25.067 23.424 48.759 1.00 0.00 TIP3 H +ATOM 42771 OH2 TIP3 6169 -36.063 29.955 41.094 1.00 0.00 TIP3 O +ATOM 42772 H1 TIP3 6169 -35.499 30.736 41.218 1.00 0.00 TIP3 H +ATOM 42773 H2 TIP3 6169 -35.728 29.681 40.206 1.00 0.00 TIP3 H +ATOM 42774 OH2 TIP3 6170 -38.030 22.592 40.068 1.00 0.00 TIP3 O +ATOM 42775 H1 TIP3 6170 -38.125 23.481 40.431 1.00 0.00 TIP3 H +ATOM 42776 H2 TIP3 6170 -38.832 22.441 39.545 1.00 0.00 TIP3 H +ATOM 42777 OH2 TIP3 6171 -24.198 33.401 49.778 1.00 0.00 TIP3 O +ATOM 42778 H1 TIP3 6171 -24.263 34.162 49.153 1.00 0.00 TIP3 H +ATOM 42779 H2 TIP3 6171 -23.244 33.486 50.027 1.00 0.00 TIP3 H +ATOM 42780 OH2 TIP3 6172 -37.080 17.517 48.676 1.00 0.00 TIP3 O +ATOM 42781 H1 TIP3 6172 -37.118 17.483 47.696 1.00 0.00 TIP3 H +ATOM 42782 H2 TIP3 6172 -37.247 16.576 48.885 1.00 0.00 TIP3 H +ATOM 42783 OH2 TIP3 6173 -38.049 31.309 44.845 1.00 0.00 TIP3 O +ATOM 42784 H1 TIP3 6173 -38.862 31.840 44.774 1.00 0.00 TIP3 H +ATOM 42785 H2 TIP3 6173 -37.542 31.814 44.183 1.00 0.00 TIP3 H +ATOM 42786 OH2 TIP3 6174 -38.782 34.038 56.089 1.00 0.00 TIP3 O +ATOM 42787 H1 TIP3 6174 -38.216 33.889 56.866 1.00 0.00 TIP3 H +ATOM 42788 H2 TIP3 6174 -39.199 33.181 55.959 1.00 0.00 TIP3 H +ATOM 42789 OH2 TIP3 6175 -34.052 33.072 57.680 1.00 0.00 TIP3 O +ATOM 42790 H1 TIP3 6175 -33.405 32.469 58.074 1.00 0.00 TIP3 H +ATOM 42791 H2 TIP3 6175 -34.186 32.652 56.804 1.00 0.00 TIP3 H +ATOM 42792 OH2 TIP3 6176 -29.930 32.528 39.217 1.00 0.00 TIP3 O +ATOM 42793 H1 TIP3 6176 -30.656 31.873 39.320 1.00 0.00 TIP3 H +ATOM 42794 H2 TIP3 6176 -29.244 31.927 38.878 1.00 0.00 TIP3 H +ATOM 42795 OH2 TIP3 6177 -27.657 31.451 56.567 1.00 0.00 TIP3 O +ATOM 42796 H1 TIP3 6177 -27.933 30.523 56.757 1.00 0.00 TIP3 H +ATOM 42797 H2 TIP3 6177 -26.814 31.498 57.054 1.00 0.00 TIP3 H +ATOM 42798 OH2 TIP3 6178 -25.434 32.209 39.320 1.00 0.00 TIP3 O +ATOM 42799 H1 TIP3 6178 -25.120 31.455 39.850 1.00 0.00 TIP3 H +ATOM 42800 H2 TIP3 6178 -24.668 32.457 38.782 1.00 0.00 TIP3 H +ATOM 42801 OH2 TIP3 6179 -38.938 27.781 57.194 1.00 0.00 TIP3 O +ATOM 42802 H1 TIP3 6179 -38.618 26.912 56.865 1.00 0.00 TIP3 H +ATOM 42803 H2 TIP3 6179 -39.359 28.154 56.418 1.00 0.00 TIP3 H +ATOM 42804 OH2 TIP3 6180 -33.907 28.051 39.550 1.00 0.00 TIP3 O +ATOM 42805 H1 TIP3 6180 -34.378 27.251 39.749 1.00 0.00 TIP3 H +ATOM 42806 H2 TIP3 6180 -33.810 28.064 38.590 1.00 0.00 TIP3 H +ATOM 42807 OH2 TIP3 6181 -32.004 27.873 56.385 1.00 0.00 TIP3 O +ATOM 42808 H1 TIP3 6181 -32.530 28.168 55.621 1.00 0.00 TIP3 H +ATOM 42809 H2 TIP3 6181 -32.152 26.899 56.404 1.00 0.00 TIP3 H +ATOM 42810 OH2 TIP3 6182 -29.098 29.322 38.926 1.00 0.00 TIP3 O +ATOM 42811 H1 TIP3 6182 -29.401 29.384 39.847 1.00 0.00 TIP3 H +ATOM 42812 H2 TIP3 6182 -29.280 28.369 38.757 1.00 0.00 TIP3 H +ATOM 42813 OH2 TIP3 6183 -26.555 27.559 54.020 1.00 0.00 TIP3 O +ATOM 42814 H1 TIP3 6183 -25.817 28.154 53.806 1.00 0.00 TIP3 H +ATOM 42815 H2 TIP3 6183 -27.218 28.280 53.951 1.00 0.00 TIP3 H +ATOM 42816 OH2 TIP3 6184 -38.049 25.093 56.511 1.00 0.00 TIP3 O +ATOM 42817 H1 TIP3 6184 -37.575 24.253 56.395 1.00 0.00 TIP3 H +ATOM 42818 H2 TIP3 6184 -38.172 25.079 57.478 1.00 0.00 TIP3 H +ATOM 42819 OH2 TIP3 6185 -33.383 26.157 41.618 1.00 0.00 TIP3 O +ATOM 42820 H1 TIP3 6185 -33.853 25.611 42.255 1.00 0.00 TIP3 H +ATOM 42821 H2 TIP3 6185 -32.996 25.543 40.963 1.00 0.00 TIP3 H +ATOM 42822 OH2 TIP3 6186 -34.133 24.026 54.164 1.00 0.00 TIP3 O +ATOM 42823 H1 TIP3 6186 -34.750 24.771 54.243 1.00 0.00 TIP3 H +ATOM 42824 H2 TIP3 6186 -33.742 24.259 53.276 1.00 0.00 TIP3 H +ATOM 42825 OH2 TIP3 6187 -32.317 24.397 39.770 1.00 0.00 TIP3 O +ATOM 42826 H1 TIP3 6187 -32.370 24.402 38.792 1.00 0.00 TIP3 H +ATOM 42827 H2 TIP3 6187 -31.341 24.451 39.903 1.00 0.00 TIP3 H +ATOM 42828 OH2 TIP3 6188 -28.967 26.613 57.305 1.00 0.00 TIP3 O +ATOM 42829 H1 TIP3 6188 -28.027 26.519 57.116 1.00 0.00 TIP3 H +ATOM 42830 H2 TIP3 6188 -29.160 25.797 57.786 1.00 0.00 TIP3 H +ATOM 42831 OH2 TIP3 6189 -22.985 26.730 39.170 1.00 0.00 TIP3 O +ATOM 42832 H1 TIP3 6189 -23.131 26.393 38.267 1.00 0.00 TIP3 H +ATOM 42833 H2 TIP3 6189 -22.858 27.695 39.021 1.00 0.00 TIP3 H +ATOM 42834 OH2 TIP3 6190 -33.611 21.369 54.922 1.00 0.00 TIP3 O +ATOM 42835 H1 TIP3 6190 -33.512 20.708 54.211 1.00 0.00 TIP3 H +ATOM 42836 H2 TIP3 6190 -33.701 22.216 54.436 1.00 0.00 TIP3 H +ATOM 42837 OH2 TIP3 6191 -33.246 19.735 52.477 1.00 0.00 TIP3 O +ATOM 42838 H1 TIP3 6191 -32.728 20.258 51.809 1.00 0.00 TIP3 H +ATOM 42839 H2 TIP3 6191 -34.152 19.764 52.101 1.00 0.00 TIP3 H +ATOM 42840 OH2 TIP3 6192 -31.043 25.666 53.079 1.00 0.00 TIP3 O +ATOM 42841 H1 TIP3 6192 -30.941 25.043 52.341 1.00 0.00 TIP3 H +ATOM 42842 H2 TIP3 6192 -31.911 25.978 52.736 1.00 0.00 TIP3 H +ATOM 42843 OH2 TIP3 6193 -27.335 22.958 57.663 1.00 0.00 TIP3 O +ATOM 42844 H1 TIP3 6193 -27.023 22.050 57.547 1.00 0.00 TIP3 H +ATOM 42845 H2 TIP3 6193 -26.495 23.451 57.717 1.00 0.00 TIP3 H +ATOM 42846 OH2 TIP3 6194 -25.944 25.778 55.923 1.00 0.00 TIP3 O +ATOM 42847 H1 TIP3 6194 -26.271 26.468 55.286 1.00 0.00 TIP3 H +ATOM 42848 H2 TIP3 6194 -24.997 25.792 55.683 1.00 0.00 TIP3 H +ATOM 42849 OH2 TIP3 6195 -35.234 22.673 56.831 1.00 0.00 TIP3 O +ATOM 42850 H1 TIP3 6195 -35.979 22.057 56.687 1.00 0.00 TIP3 H +ATOM 42851 H2 TIP3 6195 -34.600 22.357 56.162 1.00 0.00 TIP3 H +ATOM 42852 OH2 TIP3 6196 -32.473 17.177 52.826 1.00 0.00 TIP3 O +ATOM 42853 H1 TIP3 6196 -32.648 18.144 52.788 1.00 0.00 TIP3 H +ATOM 42854 H2 TIP3 6196 -33.233 16.848 52.329 1.00 0.00 TIP3 H +ATOM 42855 OH2 TIP3 6197 -31.198 21.551 56.509 1.00 0.00 TIP3 O +ATOM 42856 H1 TIP3 6197 -31.546 21.320 57.396 1.00 0.00 TIP3 H +ATOM 42857 H2 TIP3 6197 -31.965 21.346 55.944 1.00 0.00 TIP3 H +ATOM 42858 OH2 TIP3 6198 -28.482 20.677 55.642 1.00 0.00 TIP3 O +ATOM 42859 H1 TIP3 6198 -29.446 20.745 55.729 1.00 0.00 TIP3 H +ATOM 42860 H2 TIP3 6198 -28.240 20.042 56.343 1.00 0.00 TIP3 H +ATOM 42861 OH2 TIP3 6199 -26.886 19.291 57.489 1.00 0.00 TIP3 O +ATOM 42862 H1 TIP3 6199 -26.953 18.313 57.520 1.00 0.00 TIP3 H +ATOM 42863 H2 TIP3 6199 -27.131 19.586 58.387 1.00 0.00 TIP3 H +ATOM 42864 OH2 TIP3 6200 -37.081 20.567 56.632 1.00 0.00 TIP3 O +ATOM 42865 H1 TIP3 6200 -36.918 19.809 56.042 1.00 0.00 TIP3 H +ATOM 42866 H2 TIP3 6200 -37.226 20.123 57.488 1.00 0.00 TIP3 H +ATOM 42867 OH2 TIP3 6201 -32.246 16.629 55.560 1.00 0.00 TIP3 O +ATOM 42868 H1 TIP3 6201 -31.572 15.917 55.543 1.00 0.00 TIP3 H +ATOM 42869 H2 TIP3 6201 -32.381 16.720 54.600 1.00 0.00 TIP3 H +ATOM 42870 OH2 TIP3 6202 -31.916 18.166 57.750 1.00 0.00 TIP3 O +ATOM 42871 H1 TIP3 6202 -32.076 17.676 56.904 1.00 0.00 TIP3 H +ATOM 42872 H2 TIP3 6202 -32.462 18.969 57.603 1.00 0.00 TIP3 H +ATOM 42873 OH2 TIP3 6203 -32.413 35.240 40.952 1.00 0.00 TIP3 O +ATOM 42874 H1 TIP3 6203 -31.461 35.178 40.855 1.00 0.00 TIP3 H +ATOM 42875 H2 TIP3 6203 -32.648 35.678 40.124 1.00 0.00 TIP3 H +ATOM 42876 OH2 TIP3 6204 -38.667 29.675 40.308 1.00 0.00 TIP3 O +ATOM 42877 H1 TIP3 6204 -37.709 29.860 40.454 1.00 0.00 TIP3 H +ATOM 42878 H2 TIP3 6204 -38.625 29.079 39.535 1.00 0.00 TIP3 H +ATOM 42879 OH2 TIP3 6205 40.380 35.457 45.663 1.00 0.00 TIP3 O +ATOM 42880 H1 TIP3 6205 39.871 35.108 44.888 1.00 0.00 TIP3 H +ATOM 42881 H2 TIP3 6205 40.614 34.569 46.016 1.00 0.00 TIP3 H +ATOM 42882 OH2 TIP3 6206 -38.857 33.288 46.985 1.00 0.00 TIP3 O +ATOM 42883 H1 TIP3 6206 -39.460 32.544 47.118 1.00 0.00 TIP3 H +ATOM 42884 H2 TIP3 6206 -38.797 33.705 47.871 1.00 0.00 TIP3 H +ATOM 42885 OH2 TIP3 6207 -21.673 34.101 50.039 1.00 0.00 TIP3 O +ATOM 42886 H1 TIP3 6207 -21.642 34.093 51.026 1.00 0.00 TIP3 H +ATOM 42887 H2 TIP3 6207 -20.945 34.696 49.849 1.00 0.00 TIP3 H +ATOM 42888 OH2 TIP3 6208 -21.875 33.548 52.659 1.00 0.00 TIP3 O +ATOM 42889 H1 TIP3 6208 -22.533 32.826 52.515 1.00 0.00 TIP3 H +ATOM 42890 H2 TIP3 6208 -21.750 33.413 53.623 1.00 0.00 TIP3 H +ATOM 42891 OH2 TIP3 6209 -23.720 29.279 57.793 1.00 0.00 TIP3 O +ATOM 42892 H1 TIP3 6209 -24.642 29.327 58.108 1.00 0.00 TIP3 H +ATOM 42893 H2 TIP3 6209 -23.316 30.096 58.151 1.00 0.00 TIP3 H +ATOM 42894 OH2 TIP3 6210 -22.407 27.677 43.106 1.00 0.00 TIP3 O +ATOM 42895 H1 TIP3 6210 -21.553 28.095 43.313 1.00 0.00 TIP3 H +ATOM 42896 H2 TIP3 6210 -22.433 26.981 43.793 1.00 0.00 TIP3 H +ATOM 42897 OH2 TIP3 6211 -22.078 25.777 45.024 1.00 0.00 TIP3 O +ATOM 42898 H1 TIP3 6211 -22.850 25.282 45.390 1.00 0.00 TIP3 H +ATOM 42899 H2 TIP3 6211 -21.468 25.873 45.782 1.00 0.00 TIP3 H +ATOM 42900 OH2 TIP3 6212 -22.320 28.393 49.943 1.00 0.00 TIP3 O +ATOM 42901 H1 TIP3 6212 -21.481 28.055 49.618 1.00 0.00 TIP3 H +ATOM 42902 H2 TIP3 6212 -22.167 29.355 49.863 1.00 0.00 TIP3 H +ATOM 42903 OH2 TIP3 6213 -23.590 31.674 52.112 1.00 0.00 TIP3 O +ATOM 42904 H1 TIP3 6213 -24.199 31.660 52.873 1.00 0.00 TIP3 H +ATOM 42905 H2 TIP3 6213 -24.080 30.965 51.643 1.00 0.00 TIP3 H +ATOM 42906 OH2 TIP3 6214 -21.725 25.621 41.383 1.00 0.00 TIP3 O +ATOM 42907 H1 TIP3 6214 -22.348 25.935 40.699 1.00 0.00 TIP3 H +ATOM 42908 H2 TIP3 6214 -21.882 26.279 42.085 1.00 0.00 TIP3 H +ATOM 42909 OH2 TIP3 6215 -23.407 22.763 39.934 1.00 0.00 TIP3 O +ATOM 42910 H1 TIP3 6215 -23.273 23.421 39.243 1.00 0.00 TIP3 H +ATOM 42911 H2 TIP3 6215 -23.568 21.948 39.415 1.00 0.00 TIP3 H +ATOM 42912 OH2 TIP3 6216 -24.126 24.230 45.750 1.00 0.00 TIP3 O +ATOM 42913 H1 TIP3 6216 -24.444 23.339 45.486 1.00 0.00 TIP3 H +ATOM 42914 H2 TIP3 6216 -24.639 24.402 46.566 1.00 0.00 TIP3 H +ATOM 42915 OH2 TIP3 6217 -39.171 25.848 49.737 1.00 0.00 TIP3 O +ATOM 42916 H1 TIP3 6217 -38.997 25.865 48.775 1.00 0.00 TIP3 H +ATOM 42917 H2 TIP3 6217 -38.265 25.859 50.143 1.00 0.00 TIP3 H +ATOM 42918 OH2 TIP3 6218 -23.332 26.168 55.314 1.00 0.00 TIP3 O +ATOM 42919 H1 TIP3 6218 -22.698 25.421 55.437 1.00 0.00 TIP3 H +ATOM 42920 H2 TIP3 6218 -22.758 26.965 55.297 1.00 0.00 TIP3 H +ATOM 42921 OH2 TIP3 6219 -21.884 24.031 55.722 1.00 0.00 TIP3 O +ATOM 42922 H1 TIP3 6219 -22.787 23.664 55.815 1.00 0.00 TIP3 H +ATOM 42923 H2 TIP3 6219 -21.329 23.269 55.945 1.00 0.00 TIP3 H +ATOM 42924 OH2 TIP3 6220 -24.091 20.250 39.032 1.00 0.00 TIP3 O +ATOM 42925 H1 TIP3 6220 -23.546 19.840 39.733 1.00 0.00 TIP3 H +ATOM 42926 H2 TIP3 6220 -24.965 19.861 39.185 1.00 0.00 TIP3 H +ATOM 42927 OH2 TIP3 6221 -24.937 22.031 44.188 1.00 0.00 TIP3 O +ATOM 42928 H1 TIP3 6221 -24.591 21.106 44.294 1.00 0.00 TIP3 H +ATOM 42929 H2 TIP3 6221 -24.059 22.261 43.803 1.00 0.00 TIP3 H +ATOM 42930 OH2 TIP3 6222 -23.854 22.369 49.499 1.00 0.00 TIP3 O +ATOM 42931 H1 TIP3 6222 -22.899 22.545 49.634 1.00 0.00 TIP3 H +ATOM 42932 H2 TIP3 6222 -24.133 22.467 50.431 1.00 0.00 TIP3 H +ATOM 42933 OH2 TIP3 6223 -23.857 23.068 52.215 1.00 0.00 TIP3 O +ATOM 42934 H1 TIP3 6223 -24.734 23.365 52.535 1.00 0.00 TIP3 H +ATOM 42935 H2 TIP3 6223 -23.383 23.926 52.104 1.00 0.00 TIP3 H +ATOM 42936 OH2 TIP3 6224 -39.538 21.623 55.703 1.00 0.00 TIP3 O +ATOM 42937 H1 TIP3 6224 -38.632 21.430 55.997 1.00 0.00 TIP3 H +ATOM 42938 H2 TIP3 6224 -40.072 20.961 56.160 1.00 0.00 TIP3 H +ATOM 42939 OH2 TIP3 6225 -21.547 17.136 57.626 1.00 0.00 TIP3 O +ATOM 42940 H1 TIP3 6225 -21.200 16.501 56.977 1.00 0.00 TIP3 H +ATOM 42941 H2 TIP3 6225 -21.515 17.945 57.057 1.00 0.00 TIP3 H +ATOM 42942 OH2 TIP3 6226 -24.638 18.692 44.594 1.00 0.00 TIP3 O +ATOM 42943 H1 TIP3 6226 -23.727 18.669 44.955 1.00 0.00 TIP3 H +ATOM 42944 H2 TIP3 6226 -24.484 18.367 43.694 1.00 0.00 TIP3 H +ATOM 42945 OH2 TIP3 6227 -38.300 19.824 48.966 1.00 0.00 TIP3 O +ATOM 42946 H1 TIP3 6227 -37.686 19.070 49.026 1.00 0.00 TIP3 H +ATOM 42947 H2 TIP3 6227 -37.729 20.585 49.188 1.00 0.00 TIP3 H +ATOM 42948 OH2 TIP3 6228 -39.937 23.272 49.798 1.00 0.00 TIP3 O +ATOM 42949 H1 TIP3 6228 -39.347 22.936 49.119 1.00 0.00 TIP3 H +ATOM 42950 H2 TIP3 6228 -39.494 24.090 50.053 1.00 0.00 TIP3 H +ATOM 42951 OH2 TIP3 6229 -22.095 19.155 56.005 1.00 0.00 TIP3 O +ATOM 42952 H1 TIP3 6229 -22.986 19.539 55.910 1.00 0.00 TIP3 H +ATOM 42953 H2 TIP3 6229 -22.041 18.697 55.155 1.00 0.00 TIP3 H +ATOM 42954 OH2 TIP3 6230 -22.110 19.109 40.642 1.00 0.00 TIP3 O +ATOM 42955 H1 TIP3 6230 -21.598 18.421 40.157 1.00 0.00 TIP3 H +ATOM 42956 H2 TIP3 6230 -21.421 19.773 40.827 1.00 0.00 TIP3 H +ATOM 42957 OH2 TIP3 6231 -39.808 18.855 42.729 1.00 0.00 TIP3 O +ATOM 42958 H1 TIP3 6231 -40.554 19.083 43.318 1.00 0.00 TIP3 H +ATOM 42959 H2 TIP3 6231 -39.236 19.651 42.719 1.00 0.00 TIP3 H +ATOM 42960 OH2 TIP3 6232 -25.048 34.090 45.746 1.00 0.00 TIP3 O +ATOM 42961 H1 TIP3 6232 -24.363 33.828 45.103 1.00 0.00 TIP3 H +ATOM 42962 H2 TIP3 6232 -24.544 34.665 46.345 1.00 0.00 TIP3 H +ATOM 42963 OH2 TIP3 6233 40.602 17.566 52.195 1.00 0.00 TIP3 O +ATOM 42964 H1 TIP3 6233 39.846 17.416 52.784 1.00 0.00 TIP3 H +ATOM 42965 H2 TIP3 6233 40.233 18.385 51.775 1.00 0.00 TIP3 H +ATOM 42966 OH2 TIP3 6234 -37.533 31.066 56.234 1.00 0.00 TIP3 O +ATOM 42967 H1 TIP3 6234 -38.369 31.215 55.792 1.00 0.00 TIP3 H +ATOM 42968 H2 TIP3 6234 -37.784 30.901 57.148 1.00 0.00 TIP3 H +ATOM 42969 OH2 TIP3 6235 -34.672 32.057 52.531 1.00 0.00 TIP3 O +ATOM 42970 H1 TIP3 6235 -34.983 32.937 52.253 1.00 0.00 TIP3 H +ATOM 42971 H2 TIP3 6235 -33.739 32.135 52.211 1.00 0.00 TIP3 H +ATOM 42972 OH2 TIP3 6236 -30.316 33.472 55.434 1.00 0.00 TIP3 O +ATOM 42973 H1 TIP3 6236 -30.215 33.088 56.333 1.00 0.00 TIP3 H +ATOM 42974 H2 TIP3 6236 -29.399 33.728 55.189 1.00 0.00 TIP3 H +ATOM 42975 OH2 TIP3 6237 -28.056 34.824 54.681 1.00 0.00 TIP3 O +ATOM 42976 H1 TIP3 6237 -27.324 34.215 54.463 1.00 0.00 TIP3 H +ATOM 42977 H2 TIP3 6237 -27.708 35.172 55.530 1.00 0.00 TIP3 H +ATOM 42978 OH2 TIP3 6238 -23.063 17.277 53.888 1.00 0.00 TIP3 O +ATOM 42979 H1 TIP3 6238 -23.860 17.617 53.445 1.00 0.00 TIP3 H +ATOM 42980 H2 TIP3 6238 -22.882 16.469 53.354 1.00 0.00 TIP3 H +ATOM 42981 OH2 TIP3 6239 -37.323 35.107 52.484 1.00 0.00 TIP3 O +ATOM 42982 H1 TIP3 6239 -38.017 35.717 52.129 1.00 0.00 TIP3 H +ATOM 42983 H2 TIP3 6239 -37.522 35.112 53.428 1.00 0.00 TIP3 H +ATOM 42984 OH2 TIP3 6240 -34.749 34.945 51.691 1.00 0.00 TIP3 O +ATOM 42985 H1 TIP3 6240 -35.694 34.982 51.964 1.00 0.00 TIP3 H +ATOM 42986 H2 TIP3 6240 -34.831 35.215 50.757 1.00 0.00 TIP3 H +ATOM 42987 OH2 TIP3 6241 -29.926 34.760 50.679 1.00 0.00 TIP3 O +ATOM 42988 H1 TIP3 6241 -30.542 35.215 50.079 1.00 0.00 TIP3 H +ATOM 42989 H2 TIP3 6241 -29.910 35.311 51.492 1.00 0.00 TIP3 H +ATOM 42990 OH2 TIP3 6242 -27.850 33.622 51.978 1.00 0.00 TIP3 O +ATOM 42991 H1 TIP3 6242 -28.676 33.863 51.512 1.00 0.00 TIP3 H +ATOM 42992 H2 TIP3 6242 -27.355 34.456 51.906 1.00 0.00 TIP3 H +ATOM 42993 OH2 TIP3 6243 -25.403 35.133 51.856 1.00 0.00 TIP3 O +ATOM 42994 H1 TIP3 6243 -25.234 36.108 51.795 1.00 0.00 TIP3 H +ATOM 42995 H2 TIP3 6243 -24.834 34.830 51.131 1.00 0.00 TIP3 H +ATOM 42996 OH2 TIP3 6244 -37.827 33.808 49.360 1.00 0.00 TIP3 O +ATOM 42997 H1 TIP3 6244 -37.822 33.528 50.288 1.00 0.00 TIP3 H +ATOM 42998 H2 TIP3 6244 -36.939 33.554 49.035 1.00 0.00 TIP3 H +ATOM 42999 OH2 TIP3 6245 -35.970 32.174 48.005 1.00 0.00 TIP3 O +ATOM 43000 H1 TIP3 6245 -35.842 31.348 48.489 1.00 0.00 TIP3 H +ATOM 43001 H2 TIP3 6245 -35.232 32.757 48.349 1.00 0.00 TIP3 H +ATOM 43002 OH2 TIP3 6246 -32.317 32.477 49.291 1.00 0.00 TIP3 O +ATOM 43003 H1 TIP3 6246 -32.941 32.021 48.705 1.00 0.00 TIP3 H +ATOM 43004 H2 TIP3 6246 -32.966 33.013 49.762 1.00 0.00 TIP3 H +ATOM 43005 OH2 TIP3 6247 -29.638 18.740 48.105 1.00 0.00 TIP3 O +ATOM 43006 H1 TIP3 6247 -30.311 18.107 48.408 1.00 0.00 TIP3 H +ATOM 43007 H2 TIP3 6247 -29.081 18.194 47.539 1.00 0.00 TIP3 H +ATOM 43008 OH2 TIP3 6248 -24.494 16.771 48.137 1.00 0.00 TIP3 O +ATOM 43009 H1 TIP3 6248 -23.902 17.387 47.628 1.00 0.00 TIP3 H +ATOM 43010 H2 TIP3 6248 -25.385 17.130 47.928 1.00 0.00 TIP3 H +ATOM 43011 OH2 TIP3 6249 -22.783 18.035 46.503 1.00 0.00 TIP3 O +ATOM 43012 H1 TIP3 6249 -22.142 17.457 46.037 1.00 0.00 TIP3 H +ATOM 43013 H2 TIP3 6249 -22.315 18.890 46.538 1.00 0.00 TIP3 H +ATOM 43014 OH2 TIP3 6250 -37.289 17.392 45.973 1.00 0.00 TIP3 O +ATOM 43015 H1 TIP3 6250 -38.046 17.151 45.408 1.00 0.00 TIP3 H +ATOM 43016 H2 TIP3 6250 -36.823 16.530 45.937 1.00 0.00 TIP3 H +ATOM 43017 OH2 TIP3 6251 -38.366 17.042 41.603 1.00 0.00 TIP3 O +ATOM 43018 H1 TIP3 6251 -37.956 17.750 41.089 1.00 0.00 TIP3 H +ATOM 43019 H2 TIP3 6251 -38.999 17.581 42.136 1.00 0.00 TIP3 H +ATOM 43020 OH2 TIP3 6252 -32.843 17.302 45.771 1.00 0.00 TIP3 O +ATOM 43021 H1 TIP3 6252 -31.937 17.636 45.644 1.00 0.00 TIP3 H +ATOM 43022 H2 TIP3 6252 -32.837 17.072 46.701 1.00 0.00 TIP3 H +ATOM 43023 OH2 TIP3 6253 -27.056 17.309 47.360 1.00 0.00 TIP3 O +ATOM 43024 H1 TIP3 6253 -27.141 17.440 46.406 1.00 0.00 TIP3 H +ATOM 43025 H2 TIP3 6253 -27.478 16.426 47.504 1.00 0.00 TIP3 H +ATOM 43026 OH2 TIP3 6254 -25.982 17.182 42.750 1.00 0.00 TIP3 O +ATOM 43027 H1 TIP3 6254 -26.576 17.916 42.968 1.00 0.00 TIP3 H +ATOM 43028 H2 TIP3 6254 -26.299 16.460 43.337 1.00 0.00 TIP3 H +ATOM 43029 OH2 TIP3 6255 -38.709 32.968 42.732 1.00 0.00 TIP3 O +ATOM 43030 H1 TIP3 6255 -39.288 33.121 41.986 1.00 0.00 TIP3 H +ATOM 43031 H2 TIP3 6255 -38.545 33.910 42.914 1.00 0.00 TIP3 H +ATOM 43032 OH2 TIP3 6256 -36.685 19.119 40.212 1.00 0.00 TIP3 O +ATOM 43033 H1 TIP3 6256 -36.193 18.454 39.691 1.00 0.00 TIP3 H +ATOM 43034 H2 TIP3 6256 -35.992 19.348 40.854 1.00 0.00 TIP3 H +ATOM 43035 OH2 TIP3 6257 -31.704 19.282 42.614 1.00 0.00 TIP3 O +ATOM 43036 H1 TIP3 6257 -31.397 18.726 43.351 1.00 0.00 TIP3 H +ATOM 43037 H2 TIP3 6257 -31.545 20.162 43.017 1.00 0.00 TIP3 H +ATOM 43038 OH2 TIP3 6258 -29.676 34.510 41.018 1.00 0.00 TIP3 O +ATOM 43039 H1 TIP3 6258 -28.728 34.463 40.772 1.00 0.00 TIP3 H +ATOM 43040 H2 TIP3 6258 -29.984 33.861 40.339 1.00 0.00 TIP3 H +ATOM 43041 OH2 TIP3 6259 -23.009 33.831 43.760 1.00 0.00 TIP3 O +ATOM 43042 H1 TIP3 6259 -23.262 33.054 43.211 1.00 0.00 TIP3 H +ATOM 43043 H2 TIP3 6259 -23.143 34.585 43.138 1.00 0.00 TIP3 H +ATOM 43044 OH2 TIP3 6260 -37.385 17.913 55.464 1.00 0.00 TIP3 O +ATOM 43045 H1 TIP3 6260 -37.797 17.070 55.730 1.00 0.00 TIP3 H +ATOM 43046 H2 TIP3 6260 -36.480 17.806 55.842 1.00 0.00 TIP3 H +ATOM 43047 OH2 TIP3 6261 -35.398 17.335 57.124 1.00 0.00 TIP3 O +ATOM 43048 H1 TIP3 6261 -34.517 16.997 56.871 1.00 0.00 TIP3 H +ATOM 43049 H2 TIP3 6261 -35.770 16.508 57.477 1.00 0.00 TIP3 H +ATOM 43050 OH2 TIP3 6262 -36.909 34.081 39.345 1.00 0.00 TIP3 O +ATOM 43051 H1 TIP3 6262 -37.128 34.324 40.276 1.00 0.00 TIP3 H +ATOM 43052 H2 TIP3 6262 -36.141 33.538 39.635 1.00 0.00 TIP3 H +ATOM 43053 OH2 TIP3 6263 -26.999 16.589 57.235 1.00 0.00 TIP3 O +ATOM 43054 H1 TIP3 6263 -26.916 16.076 58.062 1.00 0.00 TIP3 H +ATOM 43055 H2 TIP3 6263 -26.086 16.543 56.886 1.00 0.00 TIP3 H +ATOM 43056 OH2 TIP3 6264 -24.279 32.180 56.077 1.00 0.00 TIP3 O +ATOM 43057 H1 TIP3 6264 -24.773 32.327 55.246 1.00 0.00 TIP3 H +ATOM 43058 H2 TIP3 6264 -23.846 33.063 56.112 1.00 0.00 TIP3 H +ATOM 43059 OH2 TIP3 6265 -9.303 26.552 45.787 1.00 0.00 TIP3 O +ATOM 43060 H1 TIP3 6265 -9.401 27.532 45.771 1.00 0.00 TIP3 H +ATOM 43061 H2 TIP3 6265 -10.040 26.286 45.214 1.00 0.00 TIP3 H +ATOM 43062 OH2 TIP3 6266 -10.436 25.741 49.322 1.00 0.00 TIP3 O +ATOM 43063 H1 TIP3 6266 -10.481 25.116 50.069 1.00 0.00 TIP3 H +ATOM 43064 H2 TIP3 6266 -10.853 25.232 48.603 1.00 0.00 TIP3 H +ATOM 43065 OH2 TIP3 6267 -18.141 25.420 50.822 1.00 0.00 TIP3 O +ATOM 43066 H1 TIP3 6267 -18.057 24.755 51.543 1.00 0.00 TIP3 H +ATOM 43067 H2 TIP3 6267 -17.409 26.008 51.072 1.00 0.00 TIP3 H +ATOM 43068 OH2 TIP3 6268 -6.827 28.684 47.629 1.00 0.00 TIP3 O +ATOM 43069 H1 TIP3 6268 -7.441 28.030 47.982 1.00 0.00 TIP3 H +ATOM 43070 H2 TIP3 6268 -7.030 29.503 48.125 1.00 0.00 TIP3 H +ATOM 43071 OH2 TIP3 6269 -17.203 29.918 49.304 1.00 0.00 TIP3 O +ATOM 43072 H1 TIP3 6269 -17.489 29.018 49.050 1.00 0.00 TIP3 H +ATOM 43073 H2 TIP3 6269 -16.235 29.771 49.370 1.00 0.00 TIP3 H +ATOM 43074 OH2 TIP3 6270 -20.643 23.393 44.911 1.00 0.00 TIP3 O +ATOM 43075 H1 TIP3 6270 -20.980 24.276 44.671 1.00 0.00 TIP3 H +ATOM 43076 H2 TIP3 6270 -21.112 22.817 44.264 1.00 0.00 TIP3 H +ATOM 43077 OH2 TIP3 6271 -19.883 25.566 46.977 1.00 0.00 TIP3 O +ATOM 43078 H1 TIP3 6271 -19.405 24.890 47.492 1.00 0.00 TIP3 H +ATOM 43079 H2 TIP3 6271 -19.197 25.859 46.353 1.00 0.00 TIP3 H +ATOM 43080 OH2 TIP3 6272 -9.143 33.990 48.288 1.00 0.00 TIP3 O +ATOM 43081 H1 TIP3 6272 -8.929 33.273 47.644 1.00 0.00 TIP3 H +ATOM 43082 H2 TIP3 6272 -9.974 33.577 48.587 1.00 0.00 TIP3 H +ATOM 43083 OH2 TIP3 6273 -12.133 28.078 49.867 1.00 0.00 TIP3 O +ATOM 43084 H1 TIP3 6273 -11.776 27.540 49.149 1.00 0.00 TIP3 H +ATOM 43085 H2 TIP3 6273 -11.307 28.364 50.287 1.00 0.00 TIP3 H +ATOM 43086 OH2 TIP3 6274 -3.533 19.836 50.470 1.00 0.00 TIP3 O +ATOM 43087 H1 TIP3 6274 -3.358 20.367 51.282 1.00 0.00 TIP3 H +ATOM 43088 H2 TIP3 6274 -2.924 20.281 49.872 1.00 0.00 TIP3 H +ATOM 43089 OH2 TIP3 6275 -8.949 22.612 50.147 1.00 0.00 TIP3 O +ATOM 43090 H1 TIP3 6275 -8.765 21.657 50.158 1.00 0.00 TIP3 H +ATOM 43091 H2 TIP3 6275 -9.036 22.755 49.185 1.00 0.00 TIP3 H +ATOM 43092 OH2 TIP3 6276 -15.841 20.711 47.305 1.00 0.00 TIP3 O +ATOM 43093 H1 TIP3 6276 -15.702 21.537 46.798 1.00 0.00 TIP3 H +ATOM 43094 H2 TIP3 6276 -16.224 20.136 46.609 1.00 0.00 TIP3 H +ATOM 43095 OH2 TIP3 6277 -8.100 20.775 45.704 1.00 0.00 TIP3 O +ATOM 43096 H1 TIP3 6277 -7.463 20.459 46.384 1.00 0.00 TIP3 H +ATOM 43097 H2 TIP3 6277 -7.532 21.389 45.214 1.00 0.00 TIP3 H +ATOM 43098 OH2 TIP3 6278 -19.180 23.098 48.029 1.00 0.00 TIP3 O +ATOM 43099 H1 TIP3 6278 -18.485 22.626 48.536 1.00 0.00 TIP3 H +ATOM 43100 H2 TIP3 6278 -18.945 22.790 47.127 1.00 0.00 TIP3 H +ATOM 43101 OH2 TIP3 6279 -14.073 24.686 47.420 1.00 0.00 TIP3 O +ATOM 43102 H1 TIP3 6279 -13.371 24.106 47.765 1.00 0.00 TIP3 H +ATOM 43103 H2 TIP3 6279 -14.558 24.049 46.861 1.00 0.00 TIP3 H +ATOM 43104 OH2 TIP3 6280 -3.105 21.229 52.788 1.00 0.00 TIP3 O +ATOM 43105 H1 TIP3 6280 -3.669 22.025 52.674 1.00 0.00 TIP3 H +ATOM 43106 H2 TIP3 6280 -3.062 21.170 53.753 1.00 0.00 TIP3 H +ATOM 43107 OH2 TIP3 6281 -16.717 19.657 51.242 1.00 0.00 TIP3 O +ATOM 43108 H1 TIP3 6281 -17.157 20.197 50.554 1.00 0.00 TIP3 H +ATOM 43109 H2 TIP3 6281 -17.434 19.721 51.922 1.00 0.00 TIP3 H +ATOM 43110 OH2 TIP3 6282 -9.663 29.104 44.926 1.00 0.00 TIP3 O +ATOM 43111 H1 TIP3 6282 -9.858 28.862 44.007 1.00 0.00 TIP3 H +ATOM 43112 H2 TIP3 6282 -9.937 30.050 44.949 1.00 0.00 TIP3 H +ATOM 43113 OH2 TIP3 6283 -14.419 27.268 51.576 1.00 0.00 TIP3 O +ATOM 43114 H1 TIP3 6283 -15.110 27.911 51.840 1.00 0.00 TIP3 H +ATOM 43115 H2 TIP3 6283 -13.713 27.865 51.287 1.00 0.00 TIP3 H +ATOM 43116 OH2 TIP3 6284 -6.237 20.168 47.687 1.00 0.00 TIP3 O +ATOM 43117 H1 TIP3 6284 -6.539 19.415 48.210 1.00 0.00 TIP3 H +ATOM 43118 H2 TIP3 6284 -5.623 20.588 48.318 1.00 0.00 TIP3 H +ATOM 43119 OH2 TIP3 6285 -17.335 21.535 49.340 1.00 0.00 TIP3 O +ATOM 43120 H1 TIP3 6285 -16.686 22.152 49.745 1.00 0.00 TIP3 H +ATOM 43121 H2 TIP3 6285 -16.784 21.091 48.641 1.00 0.00 TIP3 H +ATOM 43122 OH2 TIP3 6286 -15.965 29.280 52.390 1.00 0.00 TIP3 O +ATOM 43123 H1 TIP3 6286 -16.017 30.202 52.075 1.00 0.00 TIP3 H +ATOM 43124 H2 TIP3 6286 -16.840 29.197 52.843 1.00 0.00 TIP3 H +ATOM 43125 OH2 TIP3 6287 -19.853 28.850 43.176 1.00 0.00 TIP3 O +ATOM 43126 H1 TIP3 6287 -20.125 29.234 42.325 1.00 0.00 TIP3 H +ATOM 43127 H2 TIP3 6287 -19.807 29.633 43.752 1.00 0.00 TIP3 H +ATOM 43128 OH2 TIP3 6288 -6.313 30.644 49.953 1.00 0.00 TIP3 O +ATOM 43129 H1 TIP3 6288 -7.280 30.768 50.139 1.00 0.00 TIP3 H +ATOM 43130 H2 TIP3 6288 -6.092 31.573 49.729 1.00 0.00 TIP3 H +ATOM 43131 OH2 TIP3 6289 -5.952 18.838 51.344 1.00 0.00 TIP3 O +ATOM 43132 H1 TIP3 6289 -6.666 19.478 51.221 1.00 0.00 TIP3 H +ATOM 43133 H2 TIP3 6289 -5.219 19.248 50.843 1.00 0.00 TIP3 H +ATOM 43134 OH2 TIP3 6290 -13.021 16.952 48.800 1.00 0.00 TIP3 O +ATOM 43135 H1 TIP3 6290 -13.188 15.995 48.723 1.00 0.00 TIP3 H +ATOM 43136 H2 TIP3 6290 -13.885 17.268 49.142 1.00 0.00 TIP3 H +ATOM 43137 OH2 TIP3 6291 -7.960 32.340 46.540 1.00 0.00 TIP3 O +ATOM 43138 H1 TIP3 6291 -7.591 31.651 45.963 1.00 0.00 TIP3 H +ATOM 43139 H2 TIP3 6291 -7.522 33.152 46.208 1.00 0.00 TIP3 H +ATOM 43140 OH2 TIP3 6292 -6.713 30.248 45.063 1.00 0.00 TIP3 O +ATOM 43141 H1 TIP3 6292 -7.048 29.603 44.405 1.00 0.00 TIP3 H +ATOM 43142 H2 TIP3 6292 -6.772 29.741 45.884 1.00 0.00 TIP3 H +ATOM 43143 OH2 TIP3 6293 -5.228 28.865 53.634 1.00 0.00 TIP3 O +ATOM 43144 H1 TIP3 6293 -5.036 28.174 52.965 1.00 0.00 TIP3 H +ATOM 43145 H2 TIP3 6293 -4.992 29.682 53.156 1.00 0.00 TIP3 H +ATOM 43146 OH2 TIP3 6294 -10.684 25.723 43.326 1.00 0.00 TIP3 O +ATOM 43147 H1 TIP3 6294 -11.339 26.362 42.981 1.00 0.00 TIP3 H +ATOM 43148 H2 TIP3 6294 -9.959 25.837 42.682 1.00 0.00 TIP3 H +ATOM 43149 OH2 TIP3 6295 -10.591 24.337 40.344 1.00 0.00 TIP3 O +ATOM 43150 H1 TIP3 6295 -9.872 24.367 40.999 1.00 0.00 TIP3 H +ATOM 43151 H2 TIP3 6295 -10.267 23.611 39.799 1.00 0.00 TIP3 H +ATOM 43152 OH2 TIP3 6296 -3.262 25.147 51.549 1.00 0.00 TIP3 O +ATOM 43153 H1 TIP3 6296 -3.883 25.877 51.663 1.00 0.00 TIP3 H +ATOM 43154 H2 TIP3 6296 -2.718 25.424 50.794 1.00 0.00 TIP3 H +ATOM 43155 OH2 TIP3 6297 -7.244 25.755 44.244 1.00 0.00 TIP3 O +ATOM 43156 H1 TIP3 6297 -7.938 26.153 44.822 1.00 0.00 TIP3 H +ATOM 43157 H2 TIP3 6297 -6.694 25.235 44.843 1.00 0.00 TIP3 H +ATOM 43158 OH2 TIP3 6298 -7.250 24.154 53.344 1.00 0.00 TIP3 O +ATOM 43159 H1 TIP3 6298 -7.336 24.926 53.918 1.00 0.00 TIP3 H +ATOM 43160 H2 TIP3 6298 -7.944 24.360 52.684 1.00 0.00 TIP3 H +ATOM 43161 OH2 TIP3 6299 -15.624 26.605 46.188 1.00 0.00 TIP3 O +ATOM 43162 H1 TIP3 6299 -15.943 26.212 45.339 1.00 0.00 TIP3 H +ATOM 43163 H2 TIP3 6299 -14.999 25.920 46.513 1.00 0.00 TIP3 H +ATOM 43164 OH2 TIP3 6300 -14.384 29.913 48.909 1.00 0.00 TIP3 O +ATOM 43165 H1 TIP3 6300 -14.268 29.559 48.016 1.00 0.00 TIP3 H +ATOM 43166 H2 TIP3 6300 -13.519 29.685 49.299 1.00 0.00 TIP3 H +ATOM 43167 OH2 TIP3 6301 -15.325 25.356 49.855 1.00 0.00 TIP3 O +ATOM 43168 H1 TIP3 6301 -14.788 25.430 49.039 1.00 0.00 TIP3 H +ATOM 43169 H2 TIP3 6301 -14.898 26.022 50.441 1.00 0.00 TIP3 H +ATOM 43170 OH2 TIP3 6302 -8.791 30.921 50.617 1.00 0.00 TIP3 O +ATOM 43171 H1 TIP3 6302 -9.204 31.618 51.151 1.00 0.00 TIP3 H +ATOM 43172 H2 TIP3 6302 -9.184 30.110 51.007 1.00 0.00 TIP3 H +ATOM 43173 OH2 TIP3 6303 -14.333 29.804 54.538 1.00 0.00 TIP3 O +ATOM 43174 H1 TIP3 6303 -14.795 30.509 55.042 1.00 0.00 TIP3 H +ATOM 43175 H2 TIP3 6303 -14.984 29.606 53.824 1.00 0.00 TIP3 H +ATOM 43176 OH2 TIP3 6304 -8.327 25.165 41.881 1.00 0.00 TIP3 O +ATOM 43177 H1 TIP3 6304 -7.794 25.372 42.691 1.00 0.00 TIP3 H +ATOM 43178 H2 TIP3 6304 -7.866 25.693 41.184 1.00 0.00 TIP3 H +ATOM 43179 OH2 TIP3 6305 -17.407 25.914 53.647 1.00 0.00 TIP3 O +ATOM 43180 H1 TIP3 6305 -17.308 26.547 54.381 1.00 0.00 TIP3 H +ATOM 43181 H2 TIP3 6305 -18.356 26.041 53.491 1.00 0.00 TIP3 H +ATOM 43182 OH2 TIP3 6306 -10.447 31.878 44.929 1.00 0.00 TIP3 O +ATOM 43183 H1 TIP3 6306 -10.239 31.908 45.886 1.00 0.00 TIP3 H +ATOM 43184 H2 TIP3 6306 -11.223 32.453 44.991 1.00 0.00 TIP3 H +ATOM 43185 OH2 TIP3 6307 -16.087 31.791 55.274 1.00 0.00 TIP3 O +ATOM 43186 H1 TIP3 6307 -16.175 31.706 54.305 1.00 0.00 TIP3 H +ATOM 43187 H2 TIP3 6307 -17.026 31.695 55.551 1.00 0.00 TIP3 H +ATOM 43188 OH2 TIP3 6308 -4.572 16.900 41.872 1.00 0.00 TIP3 O +ATOM 43189 H1 TIP3 6308 -5.537 16.957 42.048 1.00 0.00 TIP3 H +ATOM 43190 H2 TIP3 6308 -4.423 17.721 41.367 1.00 0.00 TIP3 H +ATOM 43191 OH2 TIP3 6309 -16.662 25.632 43.842 1.00 0.00 TIP3 O +ATOM 43192 H1 TIP3 6309 -16.946 26.404 43.308 1.00 0.00 TIP3 H +ATOM 43193 H2 TIP3 6309 -17.259 24.947 43.529 1.00 0.00 TIP3 H +ATOM 43194 OH2 TIP3 6310 -3.281 31.371 39.849 1.00 0.00 TIP3 O +ATOM 43195 H1 TIP3 6310 -3.278 32.185 40.373 1.00 0.00 TIP3 H +ATOM 43196 H2 TIP3 6310 -2.530 30.908 40.245 1.00 0.00 TIP3 H +ATOM 43197 OH2 TIP3 6311 -20.512 28.064 52.733 1.00 0.00 TIP3 O +ATOM 43198 H1 TIP3 6311 -21.022 28.003 51.905 1.00 0.00 TIP3 H +ATOM 43199 H2 TIP3 6311 -20.449 27.112 52.961 1.00 0.00 TIP3 H +ATOM 43200 OH2 TIP3 6312 -20.776 30.818 49.431 1.00 0.00 TIP3 O +ATOM 43201 H1 TIP3 6312 -19.820 30.700 49.465 1.00 0.00 TIP3 H +ATOM 43202 H2 TIP3 6312 -20.877 31.608 49.972 1.00 0.00 TIP3 H +ATOM 43203 OH2 TIP3 6313 -2.608 31.508 55.206 1.00 0.00 TIP3 O +ATOM 43204 H1 TIP3 6313 -2.660 30.544 55.117 1.00 0.00 TIP3 H +ATOM 43205 H2 TIP3 6313 -3.503 31.689 55.549 1.00 0.00 TIP3 H +ATOM 43206 OH2 TIP3 6314 -11.611 31.036 54.018 1.00 0.00 TIP3 O +ATOM 43207 H1 TIP3 6314 -11.561 31.877 54.533 1.00 0.00 TIP3 H +ATOM 43208 H2 TIP3 6314 -12.481 30.665 54.272 1.00 0.00 TIP3 H +ATOM 43209 OH2 TIP3 6315 -11.187 34.788 43.776 1.00 0.00 TIP3 O +ATOM 43210 H1 TIP3 6315 -11.265 34.723 42.812 1.00 0.00 TIP3 H +ATOM 43211 H2 TIP3 6315 -11.146 35.745 43.968 1.00 0.00 TIP3 H +ATOM 43212 OH2 TIP3 6316 -17.543 33.645 45.599 1.00 0.00 TIP3 O +ATOM 43213 H1 TIP3 6316 -17.326 33.293 46.503 1.00 0.00 TIP3 H +ATOM 43214 H2 TIP3 6316 -18.410 33.203 45.502 1.00 0.00 TIP3 H +ATOM 43215 OH2 TIP3 6317 -8.123 34.008 40.761 1.00 0.00 TIP3 O +ATOM 43216 H1 TIP3 6317 -7.641 33.237 40.391 1.00 0.00 TIP3 H +ATOM 43217 H2 TIP3 6317 -8.065 33.797 41.721 1.00 0.00 TIP3 H +ATOM 43218 OH2 TIP3 6318 -8.439 33.901 43.503 1.00 0.00 TIP3 O +ATOM 43219 H1 TIP3 6318 -9.377 34.024 43.756 1.00 0.00 TIP3 H +ATOM 43220 H2 TIP3 6318 -8.213 33.166 44.100 1.00 0.00 TIP3 H +ATOM 43221 OH2 TIP3 6319 -5.412 22.995 55.578 1.00 0.00 TIP3 O +ATOM 43222 H1 TIP3 6319 -5.910 23.386 54.847 1.00 0.00 TIP3 H +ATOM 43223 H2 TIP3 6319 -5.432 22.049 55.358 1.00 0.00 TIP3 H +ATOM 43224 OH2 TIP3 6320 -18.264 29.379 53.644 1.00 0.00 TIP3 O +ATOM 43225 H1 TIP3 6320 -18.080 29.032 54.542 1.00 0.00 TIP3 H +ATOM 43226 H2 TIP3 6320 -19.138 28.993 53.426 1.00 0.00 TIP3 H +ATOM 43227 OH2 TIP3 6321 -15.576 17.880 49.549 1.00 0.00 TIP3 O +ATOM 43228 H1 TIP3 6321 -16.484 17.727 49.211 1.00 0.00 TIP3 H +ATOM 43229 H2 TIP3 6321 -15.740 18.674 50.092 1.00 0.00 TIP3 H +ATOM 43230 OH2 TIP3 6322 -10.923 17.519 52.885 1.00 0.00 TIP3 O +ATOM 43231 H1 TIP3 6322 -10.523 17.101 53.673 1.00 0.00 TIP3 H +ATOM 43232 H2 TIP3 6322 -11.890 17.404 53.068 1.00 0.00 TIP3 H +ATOM 43233 OH2 TIP3 6323 -7.665 21.409 53.798 1.00 0.00 TIP3 O +ATOM 43234 H1 TIP3 6323 -8.225 21.154 54.574 1.00 0.00 TIP3 H +ATOM 43235 H2 TIP3 6323 -7.852 22.343 53.620 1.00 0.00 TIP3 H +ATOM 43236 OH2 TIP3 6324 -6.834 26.078 39.785 1.00 0.00 TIP3 O +ATOM 43237 H1 TIP3 6324 -6.961 26.051 38.821 1.00 0.00 TIP3 H +ATOM 43238 H2 TIP3 6324 -6.085 26.688 39.821 1.00 0.00 TIP3 H +ATOM 43239 OH2 TIP3 6325 -11.317 20.144 40.245 1.00 0.00 TIP3 O +ATOM 43240 H1 TIP3 6325 -11.633 20.055 41.161 1.00 0.00 TIP3 H +ATOM 43241 H2 TIP3 6325 -11.608 19.268 39.924 1.00 0.00 TIP3 H +ATOM 43242 OH2 TIP3 6326 -15.468 22.859 50.873 1.00 0.00 TIP3 O +ATOM 43243 H1 TIP3 6326 -16.228 22.863 51.490 1.00 0.00 TIP3 H +ATOM 43244 H2 TIP3 6326 -15.528 23.747 50.453 1.00 0.00 TIP3 H +ATOM 43245 OH2 TIP3 6327 -15.499 22.900 45.710 1.00 0.00 TIP3 O +ATOM 43246 H1 TIP3 6327 -16.441 22.699 45.583 1.00 0.00 TIP3 H +ATOM 43247 H2 TIP3 6327 -15.148 22.660 44.827 1.00 0.00 TIP3 H +ATOM 43248 OH2 TIP3 6328 -10.019 23.438 44.482 1.00 0.00 TIP3 O +ATOM 43249 H1 TIP3 6328 -10.387 24.276 44.110 1.00 0.00 TIP3 H +ATOM 43250 H2 TIP3 6328 -9.331 23.259 43.817 1.00 0.00 TIP3 H +ATOM 43251 OH2 TIP3 6329 -10.995 23.675 55.860 1.00 0.00 TIP3 O +ATOM 43252 H1 TIP3 6329 -11.482 22.878 56.190 1.00 0.00 TIP3 H +ATOM 43253 H2 TIP3 6329 -10.151 23.578 56.341 1.00 0.00 TIP3 H +ATOM 43254 OH2 TIP3 6330 -8.937 22.969 47.340 1.00 0.00 TIP3 O +ATOM 43255 H1 TIP3 6330 -9.265 23.531 46.616 1.00 0.00 TIP3 H +ATOM 43256 H2 TIP3 6330 -8.891 22.116 46.874 1.00 0.00 TIP3 H +ATOM 43257 OH2 TIP3 6331 -17.863 23.047 52.458 1.00 0.00 TIP3 O +ATOM 43258 H1 TIP3 6331 -17.780 23.451 53.344 1.00 0.00 TIP3 H +ATOM 43259 H2 TIP3 6331 -18.342 22.254 52.760 1.00 0.00 TIP3 H +ATOM 43260 OH2 TIP3 6332 -14.527 20.440 39.338 1.00 0.00 TIP3 O +ATOM 43261 H1 TIP3 6332 -14.986 20.058 40.117 1.00 0.00 TIP3 H +ATOM 43262 H2 TIP3 6332 -15.220 20.936 38.884 1.00 0.00 TIP3 H +ATOM 43263 OH2 TIP3 6333 -21.128 20.270 46.635 1.00 0.00 TIP3 O +ATOM 43264 H1 TIP3 6333 -20.417 20.032 47.260 1.00 0.00 TIP3 H +ATOM 43265 H2 TIP3 6333 -20.841 19.913 45.770 1.00 0.00 TIP3 H +ATOM 43266 OH2 TIP3 6334 -19.917 20.868 41.815 1.00 0.00 TIP3 O +ATOM 43267 H1 TIP3 6334 -19.409 21.502 41.281 1.00 0.00 TIP3 H +ATOM 43268 H2 TIP3 6334 -20.651 21.448 42.134 1.00 0.00 TIP3 H +ATOM 43269 OH2 TIP3 6335 -9.784 24.513 51.840 1.00 0.00 TIP3 O +ATOM 43270 H1 TIP3 6335 -9.390 23.811 51.276 1.00 0.00 TIP3 H +ATOM 43271 H2 TIP3 6335 -10.277 23.999 52.505 1.00 0.00 TIP3 H +ATOM 43272 OH2 TIP3 6336 -12.949 20.545 46.701 1.00 0.00 TIP3 O +ATOM 43273 H1 TIP3 6336 -13.890 20.514 46.973 1.00 0.00 TIP3 H +ATOM 43274 H2 TIP3 6336 -12.491 20.303 47.520 1.00 0.00 TIP3 H +ATOM 43275 OH2 TIP3 6337 -18.188 22.036 45.618 1.00 0.00 TIP3 O +ATOM 43276 H1 TIP3 6337 -19.001 22.233 45.109 1.00 0.00 TIP3 H +ATOM 43277 H2 TIP3 6337 -17.873 21.221 45.179 1.00 0.00 TIP3 H +ATOM 43278 OH2 TIP3 6338 -14.542 22.132 43.229 1.00 0.00 TIP3 O +ATOM 43279 H1 TIP3 6338 -13.577 22.215 43.347 1.00 0.00 TIP3 H +ATOM 43280 H2 TIP3 6338 -14.776 22.795 42.553 1.00 0.00 TIP3 H +ATOM 43281 OH2 TIP3 6339 -8.572 19.773 49.936 1.00 0.00 TIP3 O +ATOM 43282 H1 TIP3 6339 -9.240 19.770 50.655 1.00 0.00 TIP3 H +ATOM 43283 H2 TIP3 6339 -9.073 19.455 49.171 1.00 0.00 TIP3 H +ATOM 43284 OH2 TIP3 6340 -15.774 23.274 40.797 1.00 0.00 TIP3 O +ATOM 43285 H1 TIP3 6340 -16.332 22.897 40.094 1.00 0.00 TIP3 H +ATOM 43286 H2 TIP3 6340 -14.975 23.504 40.301 1.00 0.00 TIP3 H +ATOM 43287 OH2 TIP3 6341 -5.427 35.478 56.073 1.00 0.00 TIP3 O +ATOM 43288 H1 TIP3 6341 -5.218 35.825 55.182 1.00 0.00 TIP3 H +ATOM 43289 H2 TIP3 6341 -4.918 36.118 56.594 1.00 0.00 TIP3 H +ATOM 43290 OH2 TIP3 6342 -17.580 27.807 55.793 1.00 0.00 TIP3 O +ATOM 43291 H1 TIP3 6342 -16.954 28.101 56.477 1.00 0.00 TIP3 H +ATOM 43292 H2 TIP3 6342 -18.421 27.863 56.324 1.00 0.00 TIP3 H +ATOM 43293 OH2 TIP3 6343 -11.703 23.268 48.601 1.00 0.00 TIP3 O +ATOM 43294 H1 TIP3 6343 -11.094 22.744 48.073 1.00 0.00 TIP3 H +ATOM 43295 H2 TIP3 6343 -11.845 22.711 49.377 1.00 0.00 TIP3 H +ATOM 43296 OH2 TIP3 6344 -16.691 19.414 45.036 1.00 0.00 TIP3 O +ATOM 43297 H1 TIP3 6344 -17.023 18.497 45.070 1.00 0.00 TIP3 H +ATOM 43298 H2 TIP3 6344 -15.882 19.309 44.515 1.00 0.00 TIP3 H +ATOM 43299 OH2 TIP3 6345 -13.053 21.571 51.019 1.00 0.00 TIP3 O +ATOM 43300 H1 TIP3 6345 -13.868 22.112 51.078 1.00 0.00 TIP3 H +ATOM 43301 H2 TIP3 6345 -12.488 21.952 51.715 1.00 0.00 TIP3 H +ATOM 43302 OH2 TIP3 6346 -12.452 27.823 42.738 1.00 0.00 TIP3 O +ATOM 43303 H1 TIP3 6346 -13.249 27.380 42.376 1.00 0.00 TIP3 H +ATOM 43304 H2 TIP3 6346 -12.713 27.974 43.666 1.00 0.00 TIP3 H +ATOM 43305 OH2 TIP3 6347 -5.316 26.893 51.766 1.00 0.00 TIP3 O +ATOM 43306 H1 TIP3 6347 -4.658 27.204 51.139 1.00 0.00 TIP3 H +ATOM 43307 H2 TIP3 6347 -6.165 26.806 51.275 1.00 0.00 TIP3 H +ATOM 43308 OH2 TIP3 6348 -8.667 20.602 40.907 1.00 0.00 TIP3 O +ATOM 43309 H1 TIP3 6348 -9.609 20.787 40.748 1.00 0.00 TIP3 H +ATOM 43310 H2 TIP3 6348 -8.309 21.451 41.251 1.00 0.00 TIP3 H +ATOM 43311 OH2 TIP3 6349 -10.924 28.120 53.985 1.00 0.00 TIP3 O +ATOM 43312 H1 TIP3 6349 -11.358 27.643 54.703 1.00 0.00 TIP3 H +ATOM 43313 H2 TIP3 6349 -11.267 29.017 54.093 1.00 0.00 TIP3 H +ATOM 43314 OH2 TIP3 6350 -7.921 22.581 42.452 1.00 0.00 TIP3 O +ATOM 43315 H1 TIP3 6350 -7.068 22.437 42.914 1.00 0.00 TIP3 H +ATOM 43316 H2 TIP3 6350 -7.792 23.425 41.978 1.00 0.00 TIP3 H +ATOM 43317 OH2 TIP3 6351 -17.383 27.204 48.508 1.00 0.00 TIP3 O +ATOM 43318 H1 TIP3 6351 -16.728 27.120 47.785 1.00 0.00 TIP3 H +ATOM 43319 H2 TIP3 6351 -17.245 26.383 49.014 1.00 0.00 TIP3 H +ATOM 43320 OH2 TIP3 6352 -10.421 29.305 41.766 1.00 0.00 TIP3 O +ATOM 43321 H1 TIP3 6352 -10.771 30.153 42.116 1.00 0.00 TIP3 H +ATOM 43322 H2 TIP3 6352 -11.122 28.659 41.989 1.00 0.00 TIP3 H +ATOM 43323 OH2 TIP3 6353 -20.349 25.572 53.760 1.00 0.00 TIP3 O +ATOM 43324 H1 TIP3 6353 -20.195 25.117 54.612 1.00 0.00 TIP3 H +ATOM 43325 H2 TIP3 6353 -20.968 24.961 53.330 1.00 0.00 TIP3 H +ATOM 43326 OH2 TIP3 6354 -13.360 25.190 55.922 1.00 0.00 TIP3 O +ATOM 43327 H1 TIP3 6354 -13.705 24.814 55.094 1.00 0.00 TIP3 H +ATOM 43328 H2 TIP3 6354 -12.453 24.827 55.920 1.00 0.00 TIP3 H +ATOM 43329 OH2 TIP3 6355 -8.598 30.455 53.947 1.00 0.00 TIP3 O +ATOM 43330 H1 TIP3 6355 -9.506 30.669 53.663 1.00 0.00 TIP3 H +ATOM 43331 H2 TIP3 6355 -8.678 30.818 54.855 1.00 0.00 TIP3 H +ATOM 43332 OH2 TIP3 6356 -3.016 22.679 42.296 1.00 0.00 TIP3 O +ATOM 43333 H1 TIP3 6356 -3.572 22.420 41.533 1.00 0.00 TIP3 H +ATOM 43334 H2 TIP3 6356 -2.934 23.633 42.079 1.00 0.00 TIP3 H +ATOM 43335 OH2 TIP3 6357 -3.036 28.489 55.086 1.00 0.00 TIP3 O +ATOM 43336 H1 TIP3 6357 -3.875 28.806 54.695 1.00 0.00 TIP3 H +ATOM 43337 H2 TIP3 6357 -2.438 28.514 54.304 1.00 0.00 TIP3 H +ATOM 43338 OH2 TIP3 6358 -4.259 31.528 43.014 1.00 0.00 TIP3 O +ATOM 43339 H1 TIP3 6358 -4.985 30.889 43.190 1.00 0.00 TIP3 H +ATOM 43340 H2 TIP3 6358 -4.424 31.468 42.051 1.00 0.00 TIP3 H +ATOM 43341 OH2 TIP3 6359 -7.430 26.369 49.779 1.00 0.00 TIP3 O +ATOM 43342 H1 TIP3 6359 -8.387 26.169 49.686 1.00 0.00 TIP3 H +ATOM 43343 H2 TIP3 6359 -7.076 25.558 49.345 1.00 0.00 TIP3 H +ATOM 43344 OH2 TIP3 6360 -14.995 30.649 45.867 1.00 0.00 TIP3 O +ATOM 43345 H1 TIP3 6360 -14.454 31.447 45.759 1.00 0.00 TIP3 H +ATOM 43346 H2 TIP3 6360 -15.863 30.928 45.570 1.00 0.00 TIP3 H +ATOM 43347 OH2 TIP3 6361 -19.193 25.502 40.456 1.00 0.00 TIP3 O +ATOM 43348 H1 TIP3 6361 -18.642 26.171 40.894 1.00 0.00 TIP3 H +ATOM 43349 H2 TIP3 6361 -20.105 25.774 40.700 1.00 0.00 TIP3 H +ATOM 43350 OH2 TIP3 6362 -13.609 28.345 45.366 1.00 0.00 TIP3 O +ATOM 43351 H1 TIP3 6362 -13.908 29.266 45.517 1.00 0.00 TIP3 H +ATOM 43352 H2 TIP3 6362 -14.268 27.841 45.880 1.00 0.00 TIP3 H +ATOM 43353 OH2 TIP3 6363 -13.139 32.561 51.927 1.00 0.00 TIP3 O +ATOM 43354 H1 TIP3 6363 -12.616 33.255 51.487 1.00 0.00 TIP3 H +ATOM 43355 H2 TIP3 6363 -12.447 32.146 52.464 1.00 0.00 TIP3 H +ATOM 43356 OH2 TIP3 6364 -14.927 33.332 44.849 1.00 0.00 TIP3 O +ATOM 43357 H1 TIP3 6364 -15.829 33.413 45.212 1.00 0.00 TIP3 H +ATOM 43358 H2 TIP3 6364 -14.470 34.082 45.279 1.00 0.00 TIP3 H +ATOM 43359 OH2 TIP3 6365 -9.562 28.469 51.470 1.00 0.00 TIP3 O +ATOM 43360 H1 TIP3 6365 -9.940 28.310 52.365 1.00 0.00 TIP3 H +ATOM 43361 H2 TIP3 6365 -9.051 27.675 51.301 1.00 0.00 TIP3 H +ATOM 43362 OH2 TIP3 6366 -8.172 28.806 40.263 1.00 0.00 TIP3 O +ATOM 43363 H1 TIP3 6366 -7.350 28.975 40.783 1.00 0.00 TIP3 H +ATOM 43364 H2 TIP3 6366 -8.719 29.393 40.783 1.00 0.00 TIP3 H +ATOM 43365 OH2 TIP3 6367 -6.725 33.084 53.902 1.00 0.00 TIP3 O +ATOM 43366 H1 TIP3 6367 -7.464 32.601 53.472 1.00 0.00 TIP3 H +ATOM 43367 H2 TIP3 6367 -6.634 33.789 53.223 1.00 0.00 TIP3 H +ATOM 43368 OH2 TIP3 6368 -2.809 33.935 40.806 1.00 0.00 TIP3 O +ATOM 43369 H1 TIP3 6368 -2.126 34.579 40.559 1.00 0.00 TIP3 H +ATOM 43370 H2 TIP3 6368 -3.537 34.528 41.078 1.00 0.00 TIP3 H +ATOM 43371 OH2 TIP3 6369 -18.912 19.850 52.657 1.00 0.00 TIP3 O +ATOM 43372 H1 TIP3 6369 -19.394 20.636 52.984 1.00 0.00 TIP3 H +ATOM 43373 H2 TIP3 6369 -18.725 19.467 53.536 1.00 0.00 TIP3 H +ATOM 43374 OH2 TIP3 6370 -6.585 27.997 43.001 1.00 0.00 TIP3 O +ATOM 43375 H1 TIP3 6370 -6.617 27.160 43.485 1.00 0.00 TIP3 H +ATOM 43376 H2 TIP3 6370 -5.647 28.239 42.909 1.00 0.00 TIP3 H +ATOM 43377 OH2 TIP3 6371 -19.010 32.132 51.681 1.00 0.00 TIP3 O +ATOM 43378 H1 TIP3 6371 -18.786 31.199 51.788 1.00 0.00 TIP3 H +ATOM 43379 H2 TIP3 6371 -18.876 32.457 52.580 1.00 0.00 TIP3 H +ATOM 43380 OH2 TIP3 6372 -13.154 30.714 39.035 1.00 0.00 TIP3 O +ATOM 43381 H1 TIP3 6372 -12.961 29.937 38.481 1.00 0.00 TIP3 H +ATOM 43382 H2 TIP3 6372 -13.581 30.253 39.786 1.00 0.00 TIP3 H +ATOM 43383 OH2 TIP3 6373 -14.415 30.193 41.506 1.00 0.00 TIP3 O +ATOM 43384 H1 TIP3 6373 -14.073 29.659 42.233 1.00 0.00 TIP3 H +ATOM 43385 H2 TIP3 6373 -14.213 31.104 41.808 1.00 0.00 TIP3 H +ATOM 43386 OH2 TIP3 6374 -17.770 27.448 41.983 1.00 0.00 TIP3 O +ATOM 43387 H1 TIP3 6374 -18.534 27.823 42.473 1.00 0.00 TIP3 H +ATOM 43388 H2 TIP3 6374 -17.304 28.238 41.659 1.00 0.00 TIP3 H +ATOM 43389 OH2 TIP3 6375 -9.962 20.115 52.320 1.00 0.00 TIP3 O +ATOM 43390 H1 TIP3 6375 -9.261 20.198 52.972 1.00 0.00 TIP3 H +ATOM 43391 H2 TIP3 6375 -10.354 19.247 52.548 1.00 0.00 TIP3 H +ATOM 43392 OH2 TIP3 6376 -9.249 19.664 43.400 1.00 0.00 TIP3 O +ATOM 43393 H1 TIP3 6376 -9.025 20.098 42.552 1.00 0.00 TIP3 H +ATOM 43394 H2 TIP3 6376 -8.688 20.156 44.019 1.00 0.00 TIP3 H +ATOM 43395 OH2 TIP3 6377 -11.599 31.777 42.036 1.00 0.00 TIP3 O +ATOM 43396 H1 TIP3 6377 -12.325 32.371 42.283 1.00 0.00 TIP3 H +ATOM 43397 H2 TIP3 6377 -10.973 32.387 41.617 1.00 0.00 TIP3 H +ATOM 43398 OH2 TIP3 6378 -11.996 21.427 44.205 1.00 0.00 TIP3 O +ATOM 43399 H1 TIP3 6378 -11.246 22.050 44.268 1.00 0.00 TIP3 H +ATOM 43400 H2 TIP3 6378 -12.288 21.288 45.129 1.00 0.00 TIP3 H +ATOM 43401 OH2 TIP3 6379 -11.442 22.458 53.390 1.00 0.00 TIP3 O +ATOM 43402 H1 TIP3 6379 -11.399 22.986 54.213 1.00 0.00 TIP3 H +ATOM 43403 H2 TIP3 6379 -10.784 21.757 53.487 1.00 0.00 TIP3 H +ATOM 43404 OH2 TIP3 6380 -11.197 18.467 45.033 1.00 0.00 TIP3 O +ATOM 43405 H1 TIP3 6380 -11.510 19.116 45.679 1.00 0.00 TIP3 H +ATOM 43406 H2 TIP3 6380 -10.470 18.996 44.621 1.00 0.00 TIP3 H +ATOM 43407 OH2 TIP3 6381 -14.199 32.887 42.210 1.00 0.00 TIP3 O +ATOM 43408 H1 TIP3 6381 -13.988 33.681 41.653 1.00 0.00 TIP3 H +ATOM 43409 H2 TIP3 6381 -14.317 33.244 43.118 1.00 0.00 TIP3 H +ATOM 43410 OH2 TIP3 6382 -15.499 19.614 41.771 1.00 0.00 TIP3 O +ATOM 43411 H1 TIP3 6382 -15.560 20.495 42.187 1.00 0.00 TIP3 H +ATOM 43412 H2 TIP3 6382 -14.600 19.351 42.058 1.00 0.00 TIP3 H +ATOM 43413 OH2 TIP3 6383 -5.298 20.288 54.225 1.00 0.00 TIP3 O +ATOM 43414 H1 TIP3 6383 -6.207 20.651 54.090 1.00 0.00 TIP3 H +ATOM 43415 H2 TIP3 6383 -4.985 20.243 53.303 1.00 0.00 TIP3 H +ATOM 43416 OH2 TIP3 6384 -6.701 24.160 48.294 1.00 0.00 TIP3 O +ATOM 43417 H1 TIP3 6384 -7.489 23.675 47.966 1.00 0.00 TIP3 H +ATOM 43418 H2 TIP3 6384 -6.170 23.438 48.714 1.00 0.00 TIP3 H +ATOM 43419 OH2 TIP3 6385 -17.273 30.055 40.800 1.00 0.00 TIP3 O +ATOM 43420 H1 TIP3 6385 -16.538 30.576 41.152 1.00 0.00 TIP3 H +ATOM 43421 H2 TIP3 6385 -16.765 29.528 40.146 1.00 0.00 TIP3 H +ATOM 43422 OH2 TIP3 6386 -18.906 22.750 39.880 1.00 0.00 TIP3 O +ATOM 43423 H1 TIP3 6386 -18.916 23.660 40.243 1.00 0.00 TIP3 H +ATOM 43424 H2 TIP3 6386 -19.835 22.560 39.714 1.00 0.00 TIP3 H +ATOM 43425 OH2 TIP3 6387 -5.584 33.350 49.908 1.00 0.00 TIP3 O +ATOM 43426 H1 TIP3 6387 -5.734 34.021 49.207 1.00 0.00 TIP3 H +ATOM 43427 H2 TIP3 6387 -4.625 33.434 50.014 1.00 0.00 TIP3 H +ATOM 43428 OH2 TIP3 6388 -18.118 17.490 48.767 1.00 0.00 TIP3 O +ATOM 43429 H1 TIP3 6388 -18.273 17.509 47.800 1.00 0.00 TIP3 H +ATOM 43430 H2 TIP3 6388 -18.513 16.619 48.978 1.00 0.00 TIP3 H +ATOM 43431 OH2 TIP3 6389 -19.164 31.473 44.917 1.00 0.00 TIP3 O +ATOM 43432 H1 TIP3 6389 -20.057 31.831 44.824 1.00 0.00 TIP3 H +ATOM 43433 H2 TIP3 6389 -18.731 31.793 44.130 1.00 0.00 TIP3 H +ATOM 43434 OH2 TIP3 6390 -19.538 33.963 56.109 1.00 0.00 TIP3 O +ATOM 43435 H1 TIP3 6390 -19.291 33.791 57.026 1.00 0.00 TIP3 H +ATOM 43436 H2 TIP3 6390 -20.342 33.414 55.980 1.00 0.00 TIP3 H +ATOM 43437 OH2 TIP3 6391 -15.281 33.003 57.734 1.00 0.00 TIP3 O +ATOM 43438 H1 TIP3 6391 -14.544 32.480 58.075 1.00 0.00 TIP3 H +ATOM 43439 H2 TIP3 6391 -15.329 32.694 56.808 1.00 0.00 TIP3 H +ATOM 43440 OH2 TIP3 6392 -11.094 32.519 39.143 1.00 0.00 TIP3 O +ATOM 43441 H1 TIP3 6392 -11.802 31.870 39.366 1.00 0.00 TIP3 H +ATOM 43442 H2 TIP3 6392 -10.388 31.891 38.911 1.00 0.00 TIP3 H +ATOM 43443 OH2 TIP3 6393 -8.719 31.350 56.488 1.00 0.00 TIP3 O +ATOM 43444 H1 TIP3 6393 -9.121 30.515 56.819 1.00 0.00 TIP3 H +ATOM 43445 H2 TIP3 6393 -8.020 31.511 57.137 1.00 0.00 TIP3 H +ATOM 43446 OH2 TIP3 6394 -6.597 32.254 39.168 1.00 0.00 TIP3 O +ATOM 43447 H1 TIP3 6394 -6.321 31.555 39.830 1.00 0.00 TIP3 H +ATOM 43448 H2 TIP3 6394 -5.738 32.445 38.785 1.00 0.00 TIP3 H +ATOM 43449 OH2 TIP3 6395 -19.901 27.846 56.922 1.00 0.00 TIP3 O +ATOM 43450 H1 TIP3 6395 -19.909 26.881 56.868 1.00 0.00 TIP3 H +ATOM 43451 H2 TIP3 6395 -20.767 28.088 56.542 1.00 0.00 TIP3 H +ATOM 43452 OH2 TIP3 6396 -15.702 28.175 39.104 1.00 0.00 TIP3 O +ATOM 43453 H1 TIP3 6396 -15.547 27.453 39.738 1.00 0.00 TIP3 H +ATOM 43454 H2 TIP3 6396 -14.919 28.075 38.529 1.00 0.00 TIP3 H +ATOM 43455 OH2 TIP3 6397 -13.321 27.840 56.531 1.00 0.00 TIP3 O +ATOM 43456 H1 TIP3 6397 -13.652 28.178 55.681 1.00 0.00 TIP3 H +ATOM 43457 H2 TIP3 6397 -13.294 26.861 56.394 1.00 0.00 TIP3 H +ATOM 43458 OH2 TIP3 6398 -10.525 29.348 38.863 1.00 0.00 TIP3 O +ATOM 43459 H1 TIP3 6398 -10.466 29.386 39.835 1.00 0.00 TIP3 H +ATOM 43460 H2 TIP3 6398 -10.391 28.376 38.768 1.00 0.00 TIP3 H +ATOM 43461 OH2 TIP3 6399 -7.598 27.720 53.982 1.00 0.00 TIP3 O +ATOM 43462 H1 TIP3 6399 -6.840 28.320 53.841 1.00 0.00 TIP3 H +ATOM 43463 H2 TIP3 6399 -8.331 28.362 53.911 1.00 0.00 TIP3 H +ATOM 43464 OH2 TIP3 6400 -19.104 25.041 56.503 1.00 0.00 TIP3 O +ATOM 43465 H1 TIP3 6400 -18.686 24.177 56.412 1.00 0.00 TIP3 H +ATOM 43466 H2 TIP3 6400 -19.310 25.057 57.448 1.00 0.00 TIP3 H +ATOM 43467 OH2 TIP3 6401 -14.490 26.221 41.622 1.00 0.00 TIP3 O +ATOM 43468 H1 TIP3 6401 -15.021 25.664 42.210 1.00 0.00 TIP3 H +ATOM 43469 H2 TIP3 6401 -14.168 25.567 40.961 1.00 0.00 TIP3 H +ATOM 43470 OH2 TIP3 6402 -15.175 24.040 53.868 1.00 0.00 TIP3 O +ATOM 43471 H1 TIP3 6402 -15.847 24.706 54.097 1.00 0.00 TIP3 H +ATOM 43472 H2 TIP3 6402 -14.791 24.413 53.058 1.00 0.00 TIP3 H +ATOM 43473 OH2 TIP3 6403 -13.405 24.451 39.775 1.00 0.00 TIP3 O +ATOM 43474 H1 TIP3 6403 -13.547 24.390 38.807 1.00 0.00 TIP3 H +ATOM 43475 H2 TIP3 6403 -12.429 24.461 39.861 1.00 0.00 TIP3 H +ATOM 43476 OH2 TIP3 6404 -10.131 26.639 57.240 1.00 0.00 TIP3 O +ATOM 43477 H1 TIP3 6404 -9.204 26.487 57.063 1.00 0.00 TIP3 H +ATOM 43478 H2 TIP3 6404 -10.384 25.844 57.751 1.00 0.00 TIP3 H +ATOM 43479 OH2 TIP3 6405 -4.085 26.775 39.194 1.00 0.00 TIP3 O +ATOM 43480 H1 TIP3 6405 -4.286 26.426 38.305 1.00 0.00 TIP3 H +ATOM 43481 H2 TIP3 6405 -4.019 27.744 39.024 1.00 0.00 TIP3 H +ATOM 43482 OH2 TIP3 6406 -14.699 21.413 54.882 1.00 0.00 TIP3 O +ATOM 43483 H1 TIP3 6406 -14.725 20.700 54.219 1.00 0.00 TIP3 H +ATOM 43484 H2 TIP3 6406 -14.904 22.213 54.361 1.00 0.00 TIP3 H +ATOM 43485 OH2 TIP3 6407 -14.356 19.736 52.477 1.00 0.00 TIP3 O +ATOM 43486 H1 TIP3 6407 -13.886 20.233 51.769 1.00 0.00 TIP3 H +ATOM 43487 H2 TIP3 6407 -15.271 19.714 52.111 1.00 0.00 TIP3 H +ATOM 43488 OH2 TIP3 6408 -12.864 25.313 52.729 1.00 0.00 TIP3 O +ATOM 43489 H1 TIP3 6408 -12.120 25.126 52.154 1.00 0.00 TIP3 H +ATOM 43490 H2 TIP3 6408 -13.256 26.121 52.353 1.00 0.00 TIP3 H +ATOM 43491 OH2 TIP3 6409 -8.487 23.021 57.538 1.00 0.00 TIP3 O +ATOM 43492 H1 TIP3 6409 -8.311 22.071 57.631 1.00 0.00 TIP3 H +ATOM 43493 H2 TIP3 6409 -7.627 23.392 57.773 1.00 0.00 TIP3 H +ATOM 43494 OH2 TIP3 6410 -7.178 25.746 55.744 1.00 0.00 TIP3 O +ATOM 43495 H1 TIP3 6410 -7.475 26.421 55.087 1.00 0.00 TIP3 H +ATOM 43496 H2 TIP3 6410 -6.235 25.638 55.485 1.00 0.00 TIP3 H +ATOM 43497 OH2 TIP3 6411 -16.352 22.670 56.833 1.00 0.00 TIP3 O +ATOM 43498 H1 TIP3 6411 -17.102 22.049 56.722 1.00 0.00 TIP3 H +ATOM 43499 H2 TIP3 6411 -15.724 22.261 56.210 1.00 0.00 TIP3 H +ATOM 43500 OH2 TIP3 6412 -13.618 17.183 52.848 1.00 0.00 TIP3 O +ATOM 43501 H1 TIP3 6412 -13.811 18.147 52.762 1.00 0.00 TIP3 H +ATOM 43502 H2 TIP3 6412 -14.363 16.818 52.340 1.00 0.00 TIP3 H +ATOM 43503 OH2 TIP3 6413 -12.325 21.524 56.535 1.00 0.00 TIP3 O +ATOM 43504 H1 TIP3 6413 -12.646 21.280 57.426 1.00 0.00 TIP3 H +ATOM 43505 H2 TIP3 6413 -13.100 21.326 55.973 1.00 0.00 TIP3 H +ATOM 43506 OH2 TIP3 6414 -9.643 20.635 55.585 1.00 0.00 TIP3 O +ATOM 43507 H1 TIP3 6414 -10.597 20.749 55.727 1.00 0.00 TIP3 H +ATOM 43508 H2 TIP3 6414 -9.382 20.057 56.333 1.00 0.00 TIP3 H +ATOM 43509 OH2 TIP3 6415 -8.118 19.281 57.425 1.00 0.00 TIP3 O +ATOM 43510 H1 TIP3 6415 -8.076 18.309 57.525 1.00 0.00 TIP3 H +ATOM 43511 H2 TIP3 6415 -8.263 19.610 58.341 1.00 0.00 TIP3 H +ATOM 43512 OH2 TIP3 6416 -17.653 20.263 56.989 1.00 0.00 TIP3 O +ATOM 43513 H1 TIP3 6416 -18.048 20.026 56.127 1.00 0.00 TIP3 H +ATOM 43514 H2 TIP3 6416 -18.398 20.105 57.591 1.00 0.00 TIP3 H +ATOM 43515 OH2 TIP3 6417 -13.400 16.577 55.606 1.00 0.00 TIP3 O +ATOM 43516 H1 TIP3 6417 -12.735 15.865 55.587 1.00 0.00 TIP3 H +ATOM 43517 H2 TIP3 6417 -13.505 16.725 54.647 1.00 0.00 TIP3 H +ATOM 43518 OH2 TIP3 6418 -13.083 18.206 57.704 1.00 0.00 TIP3 O +ATOM 43519 H1 TIP3 6418 -13.246 17.670 56.890 1.00 0.00 TIP3 H +ATOM 43520 H2 TIP3 6418 -13.657 18.989 57.577 1.00 0.00 TIP3 H +ATOM 43521 OH2 TIP3 6419 -13.615 35.127 40.877 1.00 0.00 TIP3 O +ATOM 43522 H1 TIP3 6419 -12.642 35.182 40.939 1.00 0.00 TIP3 H +ATOM 43523 H2 TIP3 6419 -13.707 35.687 40.091 1.00 0.00 TIP3 H +ATOM 43524 OH2 TIP3 6420 -20.049 29.711 40.361 1.00 0.00 TIP3 O +ATOM 43525 H1 TIP3 6420 -19.076 29.768 40.508 1.00 0.00 TIP3 H +ATOM 43526 H2 TIP3 6420 -20.036 29.092 39.592 1.00 0.00 TIP3 H +ATOM 43527 OH2 TIP3 6421 -21.118 34.994 45.187 1.00 0.00 TIP3 O +ATOM 43528 H1 TIP3 6421 -21.976 34.639 44.850 1.00 0.00 TIP3 H +ATOM 43529 H2 TIP3 6421 -20.992 34.439 45.983 1.00 0.00 TIP3 H +ATOM 43530 OH2 TIP3 6422 -20.373 33.210 47.172 1.00 0.00 TIP3 O +ATOM 43531 H1 TIP3 6422 -20.805 32.372 47.412 1.00 0.00 TIP3 H +ATOM 43532 H2 TIP3 6422 -20.157 33.561 48.054 1.00 0.00 TIP3 H +ATOM 43533 OH2 TIP3 6423 -2.830 33.991 50.058 1.00 0.00 TIP3 O +ATOM 43534 H1 TIP3 6423 -3.083 34.283 50.938 1.00 0.00 TIP3 H +ATOM 43535 H2 TIP3 6423 -2.295 34.714 49.699 1.00 0.00 TIP3 H +ATOM 43536 OH2 TIP3 6424 -3.448 33.512 53.186 1.00 0.00 TIP3 O +ATOM 43537 H1 TIP3 6424 -3.900 32.800 52.674 1.00 0.00 TIP3 H +ATOM 43538 H2 TIP3 6424 -2.994 32.968 53.855 1.00 0.00 TIP3 H +ATOM 43539 OH2 TIP3 6425 -4.869 29.467 57.784 1.00 0.00 TIP3 O +ATOM 43540 H1 TIP3 6425 -5.737 29.477 58.247 1.00 0.00 TIP3 H +ATOM 43541 H2 TIP3 6425 -4.422 30.218 58.207 1.00 0.00 TIP3 H +ATOM 43542 OH2 TIP3 6426 -3.464 27.611 43.098 1.00 0.00 TIP3 O +ATOM 43543 H1 TIP3 6426 -2.656 28.080 43.343 1.00 0.00 TIP3 H +ATOM 43544 H2 TIP3 6426 -3.552 26.977 43.837 1.00 0.00 TIP3 H +ATOM 43545 OH2 TIP3 6427 -3.208 25.766 45.064 1.00 0.00 TIP3 O +ATOM 43546 H1 TIP3 6427 -3.958 25.248 45.436 1.00 0.00 TIP3 H +ATOM 43547 H2 TIP3 6427 -2.587 25.845 45.815 1.00 0.00 TIP3 H +ATOM 43548 OH2 TIP3 6428 -3.041 28.488 50.141 1.00 0.00 TIP3 O +ATOM 43549 H1 TIP3 6428 -2.342 28.017 49.633 1.00 0.00 TIP3 H +ATOM 43550 H2 TIP3 6428 -2.885 29.422 49.859 1.00 0.00 TIP3 H +ATOM 43551 OH2 TIP3 6429 -4.882 31.323 52.245 1.00 0.00 TIP3 O +ATOM 43552 H1 TIP3 6429 -5.536 31.710 52.855 1.00 0.00 TIP3 H +ATOM 43553 H2 TIP3 6429 -5.482 31.034 51.535 1.00 0.00 TIP3 H +ATOM 43554 OH2 TIP3 6430 -2.891 25.563 41.411 1.00 0.00 TIP3 O +ATOM 43555 H1 TIP3 6430 -3.494 25.902 40.713 1.00 0.00 TIP3 H +ATOM 43556 H2 TIP3 6430 -3.006 26.276 42.078 1.00 0.00 TIP3 H +ATOM 43557 OH2 TIP3 6431 -4.467 22.758 39.897 1.00 0.00 TIP3 O +ATOM 43558 H1 TIP3 6431 -4.443 23.435 39.213 1.00 0.00 TIP3 H +ATOM 43559 H2 TIP3 6431 -4.707 21.946 39.407 1.00 0.00 TIP3 H +ATOM 43560 OH2 TIP3 6432 -5.360 24.225 45.651 1.00 0.00 TIP3 O +ATOM 43561 H1 TIP3 6432 -5.500 23.273 45.542 1.00 0.00 TIP3 H +ATOM 43562 H2 TIP3 6432 -5.711 24.368 46.544 1.00 0.00 TIP3 H +ATOM 43563 OH2 TIP3 6433 -20.371 26.242 49.678 1.00 0.00 TIP3 O +ATOM 43564 H1 TIP3 6433 -20.157 26.266 48.725 1.00 0.00 TIP3 H +ATOM 43565 H2 TIP3 6433 -19.473 26.143 50.059 1.00 0.00 TIP3 H +ATOM 43566 OH2 TIP3 6434 -4.471 26.210 55.382 1.00 0.00 TIP3 O +ATOM 43567 H1 TIP3 6434 -3.890 25.406 55.385 1.00 0.00 TIP3 H +ATOM 43568 H2 TIP3 6434 -3.806 26.919 55.228 1.00 0.00 TIP3 H +ATOM 43569 OH2 TIP3 6435 -3.052 24.046 55.958 1.00 0.00 TIP3 O +ATOM 43570 H1 TIP3 6435 -3.898 23.581 55.801 1.00 0.00 TIP3 H +ATOM 43571 H2 TIP3 6435 -2.403 23.314 55.885 1.00 0.00 TIP3 H +ATOM 43572 OH2 TIP3 6436 -5.243 20.265 39.049 1.00 0.00 TIP3 O +ATOM 43573 H1 TIP3 6436 -4.699 19.819 39.722 1.00 0.00 TIP3 H +ATOM 43574 H2 TIP3 6436 -6.125 19.888 39.190 1.00 0.00 TIP3 H +ATOM 43575 OH2 TIP3 6437 -5.762 21.816 44.006 1.00 0.00 TIP3 O +ATOM 43576 H1 TIP3 6437 -5.442 20.898 44.157 1.00 0.00 TIP3 H +ATOM 43577 H2 TIP3 6437 -4.938 22.228 43.711 1.00 0.00 TIP3 H +ATOM 43578 OH2 TIP3 6438 -5.070 22.332 49.521 1.00 0.00 TIP3 O +ATOM 43579 H1 TIP3 6438 -4.101 22.513 49.517 1.00 0.00 TIP3 H +ATOM 43580 H2 TIP3 6438 -5.236 22.445 50.471 1.00 0.00 TIP3 H +ATOM 43581 OH2 TIP3 6439 -5.008 23.074 52.226 1.00 0.00 TIP3 O +ATOM 43582 H1 TIP3 6439 -5.881 23.332 52.596 1.00 0.00 TIP3 H +ATOM 43583 H2 TIP3 6439 -4.553 23.929 52.079 1.00 0.00 TIP3 H +ATOM 43584 OH2 TIP3 6440 -21.353 21.613 56.834 1.00 0.00 TIP3 O +ATOM 43585 H1 TIP3 6440 -20.466 21.813 56.457 1.00 0.00 TIP3 H +ATOM 43586 H2 TIP3 6440 -21.498 20.829 56.264 1.00 0.00 TIP3 H +ATOM 43587 OH2 TIP3 6441 -2.682 17.146 57.593 1.00 0.00 TIP3 O +ATOM 43588 H1 TIP3 6441 -2.332 16.474 56.988 1.00 0.00 TIP3 H +ATOM 43589 H2 TIP3 6441 -2.639 17.945 57.034 1.00 0.00 TIP3 H +ATOM 43590 OH2 TIP3 6442 -4.959 19.070 44.085 1.00 0.00 TIP3 O +ATOM 43591 H1 TIP3 6442 -4.847 18.676 44.969 1.00 0.00 TIP3 H +ATOM 43592 H2 TIP3 6442 -5.609 18.465 43.667 1.00 0.00 TIP3 H +ATOM 43593 OH2 TIP3 6443 -19.522 19.911 48.780 1.00 0.00 TIP3 O +ATOM 43594 H1 TIP3 6443 -19.086 19.048 48.943 1.00 0.00 TIP3 H +ATOM 43595 H2 TIP3 6443 -18.884 20.544 49.139 1.00 0.00 TIP3 H +ATOM 43596 OH2 TIP3 6444 -21.247 22.935 49.705 1.00 0.00 TIP3 O +ATOM 43597 H1 TIP3 6444 -20.517 22.532 49.197 1.00 0.00 TIP3 H +ATOM 43598 H2 TIP3 6444 -20.763 23.659 50.149 1.00 0.00 TIP3 H +ATOM 43599 OH2 TIP3 6445 -3.197 19.244 55.949 1.00 0.00 TIP3 O +ATOM 43600 H1 TIP3 6445 -4.134 19.525 55.940 1.00 0.00 TIP3 H +ATOM 43601 H2 TIP3 6445 -3.207 18.667 55.166 1.00 0.00 TIP3 H +ATOM 43602 OH2 TIP3 6446 -3.206 19.102 40.730 1.00 0.00 TIP3 O +ATOM 43603 H1 TIP3 6446 -2.820 18.419 40.145 1.00 0.00 TIP3 H +ATOM 43604 H2 TIP3 6446 -2.539 19.802 40.698 1.00 0.00 TIP3 H +ATOM 43605 OH2 TIP3 6447 -20.520 18.749 43.603 1.00 0.00 TIP3 O +ATOM 43606 H1 TIP3 6447 -21.456 19.002 43.755 1.00 0.00 TIP3 H +ATOM 43607 H2 TIP3 6447 -20.335 19.551 43.075 1.00 0.00 TIP3 H +ATOM 43608 OH2 TIP3 6448 -6.180 34.127 45.739 1.00 0.00 TIP3 O +ATOM 43609 H1 TIP3 6448 -5.487 33.840 45.111 1.00 0.00 TIP3 H +ATOM 43610 H2 TIP3 6448 -5.669 34.642 46.378 1.00 0.00 TIP3 H +ATOM 43611 OH2 TIP3 6449 -20.981 17.783 52.092 1.00 0.00 TIP3 O +ATOM 43612 H1 TIP3 6449 -21.642 17.626 52.778 1.00 0.00 TIP3 H +ATOM 43613 H2 TIP3 6449 -21.372 18.492 51.550 1.00 0.00 TIP3 H +ATOM 43614 OH2 TIP3 6450 -18.660 30.990 56.224 1.00 0.00 TIP3 O +ATOM 43615 H1 TIP3 6450 -19.505 31.231 55.802 1.00 0.00 TIP3 H +ATOM 43616 H2 TIP3 6450 -18.975 30.866 57.142 1.00 0.00 TIP3 H +ATOM 43617 OH2 TIP3 6451 -15.800 32.021 52.515 1.00 0.00 TIP3 O +ATOM 43618 H1 TIP3 6451 -16.106 32.915 52.286 1.00 0.00 TIP3 H +ATOM 43619 H2 TIP3 6451 -14.871 32.100 52.201 1.00 0.00 TIP3 H +ATOM 43620 OH2 TIP3 6452 -11.492 33.411 55.384 1.00 0.00 TIP3 O +ATOM 43621 H1 TIP3 6452 -11.372 33.106 56.310 1.00 0.00 TIP3 H +ATOM 43622 H2 TIP3 6452 -10.597 33.761 55.173 1.00 0.00 TIP3 H +ATOM 43623 OH2 TIP3 6453 -9.200 34.739 54.726 1.00 0.00 TIP3 O +ATOM 43624 H1 TIP3 6453 -8.461 34.183 54.462 1.00 0.00 TIP3 H +ATOM 43625 H2 TIP3 6453 -8.856 35.141 55.554 1.00 0.00 TIP3 H +ATOM 43626 OH2 TIP3 6454 -4.161 17.295 53.846 1.00 0.00 TIP3 O +ATOM 43627 H1 TIP3 6454 -4.984 17.626 53.449 1.00 0.00 TIP3 H +ATOM 43628 H2 TIP3 6454 -4.016 16.470 53.327 1.00 0.00 TIP3 H +ATOM 43629 OH2 TIP3 6455 -18.388 35.266 52.498 1.00 0.00 TIP3 O +ATOM 43630 H1 TIP3 6455 -19.168 35.729 52.151 1.00 0.00 TIP3 H +ATOM 43631 H2 TIP3 6455 -18.659 35.113 53.423 1.00 0.00 TIP3 H +ATOM 43632 OH2 TIP3 6456 -15.902 34.851 51.593 1.00 0.00 TIP3 O +ATOM 43633 H1 TIP3 6456 -16.804 34.991 51.967 1.00 0.00 TIP3 H +ATOM 43634 H2 TIP3 6456 -15.983 35.342 50.766 1.00 0.00 TIP3 H +ATOM 43635 OH2 TIP3 6457 -11.266 34.740 50.806 1.00 0.00 TIP3 O +ATOM 43636 H1 TIP3 6457 -11.642 35.302 50.112 1.00 0.00 TIP3 H +ATOM 43637 H2 TIP3 6457 -11.064 35.386 51.513 1.00 0.00 TIP3 H +ATOM 43638 OH2 TIP3 6458 -9.001 33.485 51.890 1.00 0.00 TIP3 O +ATOM 43639 H1 TIP3 6458 -9.768 33.770 51.357 1.00 0.00 TIP3 H +ATOM 43640 H2 TIP3 6458 -8.439 34.253 51.701 1.00 0.00 TIP3 H +ATOM 43641 OH2 TIP3 6459 -6.299 35.103 51.986 1.00 0.00 TIP3 O +ATOM 43642 H1 TIP3 6459 -6.410 36.052 51.760 1.00 0.00 TIP3 H +ATOM 43643 H2 TIP3 6459 -6.167 34.713 51.098 1.00 0.00 TIP3 H +ATOM 43644 OH2 TIP3 6460 -18.871 33.926 49.441 1.00 0.00 TIP3 O +ATOM 43645 H1 TIP3 6460 -18.982 33.446 50.291 1.00 0.00 TIP3 H +ATOM 43646 H2 TIP3 6460 -18.087 33.488 49.049 1.00 0.00 TIP3 H +ATOM 43647 OH2 TIP3 6461 -16.858 32.621 48.054 1.00 0.00 TIP3 O +ATOM 43648 H1 TIP3 6461 -16.967 31.691 48.335 1.00 0.00 TIP3 H +ATOM 43649 H2 TIP3 6461 -15.978 32.787 48.489 1.00 0.00 TIP3 H +ATOM 43650 OH2 TIP3 6462 -14.446 32.998 49.091 1.00 0.00 TIP3 O +ATOM 43651 H1 TIP3 6462 -13.945 32.251 48.711 1.00 0.00 TIP3 H +ATOM 43652 H2 TIP3 6462 -14.136 32.990 49.999 1.00 0.00 TIP3 H +ATOM 43653 OH2 TIP3 6463 -10.793 18.734 48.126 1.00 0.00 TIP3 O +ATOM 43654 H1 TIP3 6463 -11.474 18.106 48.419 1.00 0.00 TIP3 H +ATOM 43655 H2 TIP3 6463 -10.250 18.186 47.549 1.00 0.00 TIP3 H +ATOM 43656 OH2 TIP3 6464 -5.665 16.750 48.158 1.00 0.00 TIP3 O +ATOM 43657 H1 TIP3 6464 -5.075 17.367 47.673 1.00 0.00 TIP3 H +ATOM 43658 H2 TIP3 6464 -6.552 17.115 47.955 1.00 0.00 TIP3 H +ATOM 43659 OH2 TIP3 6465 -4.048 18.081 46.469 1.00 0.00 TIP3 O +ATOM 43660 H1 TIP3 6465 -3.476 17.435 45.991 1.00 0.00 TIP3 H +ATOM 43661 H2 TIP3 6465 -3.602 18.957 46.510 1.00 0.00 TIP3 H +ATOM 43662 OH2 TIP3 6466 -18.379 17.331 45.975 1.00 0.00 TIP3 O +ATOM 43663 H1 TIP3 6466 -19.186 17.229 45.432 1.00 0.00 TIP3 H +ATOM 43664 H2 TIP3 6466 -17.979 16.441 45.886 1.00 0.00 TIP3 H +ATOM 43665 OH2 TIP3 6467 -19.664 17.106 41.626 1.00 0.00 TIP3 O +ATOM 43666 H1 TIP3 6467 -19.147 17.780 41.152 1.00 0.00 TIP3 H +ATOM 43667 H2 TIP3 6467 -20.180 17.680 42.236 1.00 0.00 TIP3 H +ATOM 43668 OH2 TIP3 6468 -13.995 17.281 45.777 1.00 0.00 TIP3 O +ATOM 43669 H1 TIP3 6468 -13.093 17.621 45.640 1.00 0.00 TIP3 H +ATOM 43670 H2 TIP3 6468 -13.993 17.083 46.715 1.00 0.00 TIP3 H +ATOM 43671 OH2 TIP3 6469 -8.209 17.311 47.363 1.00 0.00 TIP3 O +ATOM 43672 H1 TIP3 6469 -8.299 17.431 46.406 1.00 0.00 TIP3 H +ATOM 43673 H2 TIP3 6469 -8.635 16.437 47.514 1.00 0.00 TIP3 H +ATOM 43674 OH2 TIP3 6470 -6.969 17.327 43.047 1.00 0.00 TIP3 O +ATOM 43675 H1 TIP3 6470 -7.726 17.917 42.929 1.00 0.00 TIP3 H +ATOM 43676 H2 TIP3 6470 -7.398 16.487 43.336 1.00 0.00 TIP3 H +ATOM 43677 OH2 TIP3 6471 -19.907 33.026 42.713 1.00 0.00 TIP3 O +ATOM 43678 H1 TIP3 6471 -20.603 32.949 42.016 1.00 0.00 TIP3 H +ATOM 43679 H2 TIP3 6471 -20.133 33.922 43.003 1.00 0.00 TIP3 H +ATOM 43680 OH2 TIP3 6472 -17.864 19.064 40.175 1.00 0.00 TIP3 O +ATOM 43681 H1 TIP3 6472 -17.302 18.434 39.692 1.00 0.00 TIP3 H +ATOM 43682 H2 TIP3 6472 -17.216 19.393 40.825 1.00 0.00 TIP3 H +ATOM 43683 OH2 TIP3 6473 -12.805 19.282 42.618 1.00 0.00 TIP3 O +ATOM 43684 H1 TIP3 6473 -12.534 18.723 43.363 1.00 0.00 TIP3 H +ATOM 43685 H2 TIP3 6473 -12.686 20.165 43.029 1.00 0.00 TIP3 H +ATOM 43686 OH2 TIP3 6474 -10.868 34.394 41.053 1.00 0.00 TIP3 O +ATOM 43687 H1 TIP3 6474 -9.932 34.562 40.842 1.00 0.00 TIP3 H +ATOM 43688 H2 TIP3 6474 -11.088 33.842 40.275 1.00 0.00 TIP3 H +ATOM 43689 OH2 TIP3 6475 -4.203 33.980 43.845 1.00 0.00 TIP3 O +ATOM 43690 H1 TIP3 6475 -4.292 33.124 43.352 1.00 0.00 TIP3 H +ATOM 43691 H2 TIP3 6475 -4.259 34.632 43.113 1.00 0.00 TIP3 H +ATOM 43692 OH2 TIP3 6476 -18.508 17.875 55.379 1.00 0.00 TIP3 O +ATOM 43693 H1 TIP3 6476 -18.960 17.121 55.796 1.00 0.00 TIP3 H +ATOM 43694 H2 TIP3 6476 -17.651 17.897 55.861 1.00 0.00 TIP3 H +ATOM 43695 OH2 TIP3 6477 -16.477 17.239 57.167 1.00 0.00 TIP3 O +ATOM 43696 H1 TIP3 6477 -15.595 16.919 56.901 1.00 0.00 TIP3 H +ATOM 43697 H2 TIP3 6477 -16.882 16.429 57.533 1.00 0.00 TIP3 H +ATOM 43698 OH2 TIP3 6478 -17.953 34.045 39.622 1.00 0.00 TIP3 O +ATOM 43699 H1 TIP3 6478 -18.282 34.320 40.471 1.00 0.00 TIP3 H +ATOM 43700 H2 TIP3 6478 -17.173 33.470 39.771 1.00 0.00 TIP3 H +ATOM 43701 OH2 TIP3 6479 -8.127 16.602 57.200 1.00 0.00 TIP3 O +ATOM 43702 H1 TIP3 6479 -8.106 16.107 58.040 1.00 0.00 TIP3 H +ATOM 43703 H2 TIP3 6479 -7.203 16.524 56.884 1.00 0.00 TIP3 H +ATOM 43704 OH2 TIP3 6480 -4.989 32.683 55.886 1.00 0.00 TIP3 O +ATOM 43705 H1 TIP3 6480 -5.711 32.454 55.256 1.00 0.00 TIP3 H +ATOM 43706 H2 TIP3 6480 -5.178 33.639 55.891 1.00 0.00 TIP3 H +ATOM 43707 OH2 TIP3 6481 9.544 26.524 45.789 1.00 0.00 TIP3 O +ATOM 43708 H1 TIP3 6481 9.478 27.502 45.822 1.00 0.00 TIP3 H +ATOM 43709 H2 TIP3 6481 8.791 26.289 45.224 1.00 0.00 TIP3 H +ATOM 43710 OH2 TIP3 6482 8.379 25.738 49.308 1.00 0.00 TIP3 O +ATOM 43711 H1 TIP3 6482 8.370 25.113 50.055 1.00 0.00 TIP3 H +ATOM 43712 H2 TIP3 6482 7.976 25.220 48.591 1.00 0.00 TIP3 H +ATOM 43713 OH2 TIP3 6483 0.735 25.393 50.773 1.00 0.00 TIP3 O +ATOM 43714 H1 TIP3 6483 0.779 24.751 51.512 1.00 0.00 TIP3 H +ATOM 43715 H2 TIP3 6483 1.415 26.004 51.117 1.00 0.00 TIP3 H +ATOM 43716 OH2 TIP3 6484 12.024 28.708 47.626 1.00 0.00 TIP3 O +ATOM 43717 H1 TIP3 6484 11.644 27.983 48.130 1.00 0.00 TIP3 H +ATOM 43718 H2 TIP3 6484 12.090 29.403 48.301 1.00 0.00 TIP3 H +ATOM 43719 OH2 TIP3 6485 1.604 29.938 49.331 1.00 0.00 TIP3 O +ATOM 43720 H1 TIP3 6485 1.318 29.041 49.060 1.00 0.00 TIP3 H +ATOM 43721 H2 TIP3 6485 2.555 29.750 49.392 1.00 0.00 TIP3 H +ATOM 43722 OH2 TIP3 6486 -1.745 23.376 44.892 1.00 0.00 TIP3 O +ATOM 43723 H1 TIP3 6486 -2.141 24.261 44.821 1.00 0.00 TIP3 H +ATOM 43724 H2 TIP3 6486 -2.284 22.895 44.253 1.00 0.00 TIP3 H +ATOM 43725 OH2 TIP3 6487 -1.026 25.675 47.075 1.00 0.00 TIP3 O +ATOM 43726 H1 TIP3 6487 -0.714 24.836 47.468 1.00 0.00 TIP3 H +ATOM 43727 H2 TIP3 6487 -0.373 25.825 46.376 1.00 0.00 TIP3 H +ATOM 43728 OH2 TIP3 6488 9.124 33.852 47.853 1.00 0.00 TIP3 O +ATOM 43729 H1 TIP3 6488 9.811 33.208 47.545 1.00 0.00 TIP3 H +ATOM 43730 H2 TIP3 6488 8.940 33.462 48.713 1.00 0.00 TIP3 H +ATOM 43731 OH2 TIP3 6489 6.750 28.156 49.863 1.00 0.00 TIP3 O +ATOM 43732 H1 TIP3 6489 7.066 27.553 49.172 1.00 0.00 TIP3 H +ATOM 43733 H2 TIP3 6489 7.589 28.323 50.329 1.00 0.00 TIP3 H +ATOM 43734 OH2 TIP3 6490 15.217 19.964 50.417 1.00 0.00 TIP3 O +ATOM 43735 H1 TIP3 6490 15.490 20.410 51.253 1.00 0.00 TIP3 H +ATOM 43736 H2 TIP3 6490 15.958 20.222 49.860 1.00 0.00 TIP3 H +ATOM 43737 OH2 TIP3 6491 9.889 22.628 50.140 1.00 0.00 TIP3 O +ATOM 43738 H1 TIP3 6491 10.094 21.673 50.163 1.00 0.00 TIP3 H +ATOM 43739 H2 TIP3 6491 9.809 22.754 49.175 1.00 0.00 TIP3 H +ATOM 43740 OH2 TIP3 6492 2.983 20.715 47.308 1.00 0.00 TIP3 O +ATOM 43741 H1 TIP3 6492 3.178 21.540 46.815 1.00 0.00 TIP3 H +ATOM 43742 H2 TIP3 6492 2.661 20.143 46.587 1.00 0.00 TIP3 H +ATOM 43743 OH2 TIP3 6493 10.793 20.748 45.662 1.00 0.00 TIP3 O +ATOM 43744 H1 TIP3 6493 11.389 20.469 46.392 1.00 0.00 TIP3 H +ATOM 43745 H2 TIP3 6493 11.333 21.415 45.223 1.00 0.00 TIP3 H +ATOM 43746 OH2 TIP3 6494 -0.386 23.133 48.065 1.00 0.00 TIP3 O +ATOM 43747 H1 TIP3 6494 0.318 22.667 48.549 1.00 0.00 TIP3 H +ATOM 43748 H2 TIP3 6494 -0.202 22.834 47.155 1.00 0.00 TIP3 H +ATOM 43749 OH2 TIP3 6495 4.783 24.688 47.418 1.00 0.00 TIP3 O +ATOM 43750 H1 TIP3 6495 5.483 24.106 47.766 1.00 0.00 TIP3 H +ATOM 43751 H2 TIP3 6495 4.300 24.052 46.857 1.00 0.00 TIP3 H +ATOM 43752 OH2 TIP3 6496 15.762 21.210 52.754 1.00 0.00 TIP3 O +ATOM 43753 H1 TIP3 6496 15.163 21.982 52.641 1.00 0.00 TIP3 H +ATOM 43754 H2 TIP3 6496 15.805 21.127 53.727 1.00 0.00 TIP3 H +ATOM 43755 OH2 TIP3 6497 1.974 19.629 51.373 1.00 0.00 TIP3 O +ATOM 43756 H1 TIP3 6497 1.680 20.211 50.640 1.00 0.00 TIP3 H +ATOM 43757 H2 TIP3 6497 1.293 19.841 52.053 1.00 0.00 TIP3 H +ATOM 43758 OH2 TIP3 6498 9.188 29.091 44.927 1.00 0.00 TIP3 O +ATOM 43759 H1 TIP3 6498 8.989 28.850 44.010 1.00 0.00 TIP3 H +ATOM 43760 H2 TIP3 6498 8.910 30.034 44.967 1.00 0.00 TIP3 H +ATOM 43761 OH2 TIP3 6499 4.436 27.264 51.520 1.00 0.00 TIP3 O +ATOM 43762 H1 TIP3 6499 3.748 27.867 51.876 1.00 0.00 TIP3 H +ATOM 43763 H2 TIP3 6499 5.147 27.878 51.283 1.00 0.00 TIP3 H +ATOM 43764 OH2 TIP3 6500 12.627 20.175 47.664 1.00 0.00 TIP3 O +ATOM 43765 H1 TIP3 6500 12.408 19.403 48.200 1.00 0.00 TIP3 H +ATOM 43766 H2 TIP3 6500 13.289 20.599 48.235 1.00 0.00 TIP3 H +ATOM 43767 OH2 TIP3 6501 1.514 21.460 49.408 1.00 0.00 TIP3 O +ATOM 43768 H1 TIP3 6501 2.129 22.156 49.735 1.00 0.00 TIP3 H +ATOM 43769 H2 TIP3 6501 2.051 21.084 48.670 1.00 0.00 TIP3 H +ATOM 43770 OH2 TIP3 6502 2.946 29.292 52.451 1.00 0.00 TIP3 O +ATOM 43771 H1 TIP3 6502 2.878 30.192 52.087 1.00 0.00 TIP3 H +ATOM 43772 H2 TIP3 6502 2.042 29.180 52.844 1.00 0.00 TIP3 H +ATOM 43773 OH2 TIP3 6503 -0.987 28.875 43.187 1.00 0.00 TIP3 O +ATOM 43774 H1 TIP3 6503 -1.313 29.240 42.341 1.00 0.00 TIP3 H +ATOM 43775 H2 TIP3 6503 -0.990 29.669 43.752 1.00 0.00 TIP3 H +ATOM 43776 OH2 TIP3 6504 12.581 30.558 49.974 1.00 0.00 TIP3 O +ATOM 43777 H1 TIP3 6504 11.611 30.679 50.090 1.00 0.00 TIP3 H +ATOM 43778 H2 TIP3 6504 12.846 31.468 49.742 1.00 0.00 TIP3 H +ATOM 43779 OH2 TIP3 6505 12.865 18.836 51.324 1.00 0.00 TIP3 O +ATOM 43780 H1 TIP3 6505 12.170 19.504 51.219 1.00 0.00 TIP3 H +ATOM 43781 H2 TIP3 6505 13.632 19.239 50.861 1.00 0.00 TIP3 H +ATOM 43782 OH2 TIP3 6506 5.854 16.957 48.833 1.00 0.00 TIP3 O +ATOM 43783 H1 TIP3 6506 5.669 16.001 48.720 1.00 0.00 TIP3 H +ATOM 43784 H2 TIP3 6506 4.976 17.272 49.142 1.00 0.00 TIP3 H +ATOM 43785 OH2 TIP3 6507 10.852 32.340 46.542 1.00 0.00 TIP3 O +ATOM 43786 H1 TIP3 6507 11.256 31.608 46.030 1.00 0.00 TIP3 H +ATOM 43787 H2 TIP3 6507 11.351 33.111 46.191 1.00 0.00 TIP3 H +ATOM 43788 OH2 TIP3 6508 12.077 30.256 45.087 1.00 0.00 TIP3 O +ATOM 43789 H1 TIP3 6508 11.762 29.578 44.469 1.00 0.00 TIP3 H +ATOM 43790 H2 TIP3 6508 12.107 29.747 45.917 1.00 0.00 TIP3 H +ATOM 43791 OH2 TIP3 6509 13.648 28.883 53.571 1.00 0.00 TIP3 O +ATOM 43792 H1 TIP3 6509 13.817 28.199 52.886 1.00 0.00 TIP3 H +ATOM 43793 H2 TIP3 6509 13.884 29.700 53.095 1.00 0.00 TIP3 H +ATOM 43794 OH2 TIP3 6510 8.156 25.710 43.311 1.00 0.00 TIP3 O +ATOM 43795 H1 TIP3 6510 7.495 26.339 42.958 1.00 0.00 TIP3 H +ATOM 43796 H2 TIP3 6510 8.894 25.846 42.687 1.00 0.00 TIP3 H +ATOM 43797 OH2 TIP3 6511 8.286 24.349 40.329 1.00 0.00 TIP3 O +ATOM 43798 H1 TIP3 6511 8.985 24.365 41.003 1.00 0.00 TIP3 H +ATOM 43799 H2 TIP3 6511 8.584 23.592 39.807 1.00 0.00 TIP3 H +ATOM 43800 OH2 TIP3 6512 15.554 25.190 51.610 1.00 0.00 TIP3 O +ATOM 43801 H1 TIP3 6512 14.913 25.927 51.631 1.00 0.00 TIP3 H +ATOM 43802 H2 TIP3 6512 16.055 25.418 50.816 1.00 0.00 TIP3 H +ATOM 43803 OH2 TIP3 6513 11.647 25.919 44.260 1.00 0.00 TIP3 O +ATOM 43804 H1 TIP3 6513 10.910 26.187 44.856 1.00 0.00 TIP3 H +ATOM 43805 H2 TIP3 6513 12.142 25.286 44.810 1.00 0.00 TIP3 H +ATOM 43806 OH2 TIP3 6514 11.567 24.120 53.411 1.00 0.00 TIP3 O +ATOM 43807 H1 TIP3 6514 11.564 24.948 53.916 1.00 0.00 TIP3 H +ATOM 43808 H2 TIP3 6514 10.949 24.393 52.701 1.00 0.00 TIP3 H +ATOM 43809 OH2 TIP3 6515 3.238 26.604 46.176 1.00 0.00 TIP3 O +ATOM 43810 H1 TIP3 6515 2.911 26.205 45.335 1.00 0.00 TIP3 H +ATOM 43811 H2 TIP3 6515 3.862 25.920 46.508 1.00 0.00 TIP3 H +ATOM 43812 OH2 TIP3 6516 4.534 29.983 48.850 1.00 0.00 TIP3 O +ATOM 43813 H1 TIP3 6516 4.561 29.494 48.014 1.00 0.00 TIP3 H +ATOM 43814 H2 TIP3 6516 5.331 29.640 49.293 1.00 0.00 TIP3 H +ATOM 43815 OH2 TIP3 6517 3.558 25.341 49.869 1.00 0.00 TIP3 O +ATOM 43816 H1 TIP3 6517 4.080 25.439 49.045 1.00 0.00 TIP3 H +ATOM 43817 H2 TIP3 6517 3.954 26.022 50.464 1.00 0.00 TIP3 H +ATOM 43818 OH2 TIP3 6518 10.031 30.959 50.558 1.00 0.00 TIP3 O +ATOM 43819 H1 TIP3 6518 9.706 31.614 51.184 1.00 0.00 TIP3 H +ATOM 43820 H2 TIP3 6518 9.762 30.106 50.967 1.00 0.00 TIP3 H +ATOM 43821 OH2 TIP3 6519 4.584 29.838 54.543 1.00 0.00 TIP3 O +ATOM 43822 H1 TIP3 6519 4.011 30.456 55.048 1.00 0.00 TIP3 H +ATOM 43823 H2 TIP3 6519 3.929 29.539 53.862 1.00 0.00 TIP3 H +ATOM 43824 OH2 TIP3 6520 10.523 25.193 41.894 1.00 0.00 TIP3 O +ATOM 43825 H1 TIP3 6520 11.061 25.371 42.702 1.00 0.00 TIP3 H +ATOM 43826 H2 TIP3 6520 11.005 25.668 41.177 1.00 0.00 TIP3 H +ATOM 43827 OH2 TIP3 6521 1.299 26.242 53.356 1.00 0.00 TIP3 O +ATOM 43828 H1 TIP3 6521 1.615 26.401 54.278 1.00 0.00 TIP3 H +ATOM 43829 H2 TIP3 6521 0.382 26.028 53.531 1.00 0.00 TIP3 H +ATOM 43830 OH2 TIP3 6522 8.228 31.872 45.386 1.00 0.00 TIP3 O +ATOM 43831 H1 TIP3 6522 8.638 32.188 46.200 1.00 0.00 TIP3 H +ATOM 43832 H2 TIP3 6522 7.675 32.604 45.096 1.00 0.00 TIP3 H +ATOM 43833 OH2 TIP3 6523 2.790 31.763 55.270 1.00 0.00 TIP3 O +ATOM 43834 H1 TIP3 6523 2.675 31.734 54.301 1.00 0.00 TIP3 H +ATOM 43835 H2 TIP3 6523 1.870 31.614 55.571 1.00 0.00 TIP3 H +ATOM 43836 OH2 TIP3 6524 14.085 16.651 41.729 1.00 0.00 TIP3 O +ATOM 43837 H1 TIP3 6524 13.139 16.749 42.012 1.00 0.00 TIP3 H +ATOM 43838 H2 TIP3 6524 14.165 17.317 41.030 1.00 0.00 TIP3 H +ATOM 43839 OH2 TIP3 6525 2.173 25.600 43.832 1.00 0.00 TIP3 O +ATOM 43840 H1 TIP3 6525 1.907 26.389 43.311 1.00 0.00 TIP3 H +ATOM 43841 H2 TIP3 6525 1.551 24.933 43.530 1.00 0.00 TIP3 H +ATOM 43842 OH2 TIP3 6526 15.351 31.241 40.187 1.00 0.00 TIP3 O +ATOM 43843 H1 TIP3 6526 15.544 32.182 40.352 1.00 0.00 TIP3 H +ATOM 43844 H2 TIP3 6526 16.261 30.893 40.217 1.00 0.00 TIP3 H +ATOM 43845 OH2 TIP3 6527 -1.735 28.079 52.728 1.00 0.00 TIP3 O +ATOM 43846 H1 TIP3 6527 -2.114 27.975 51.838 1.00 0.00 TIP3 H +ATOM 43847 H2 TIP3 6527 -1.542 27.142 52.949 1.00 0.00 TIP3 H +ATOM 43848 OH2 TIP3 6528 -1.928 30.871 49.480 1.00 0.00 TIP3 O +ATOM 43849 H1 TIP3 6528 -0.970 30.710 49.405 1.00 0.00 TIP3 H +ATOM 43850 H2 TIP3 6528 -1.962 31.723 49.926 1.00 0.00 TIP3 H +ATOM 43851 OH2 TIP3 6529 16.287 31.515 55.164 1.00 0.00 TIP3 O +ATOM 43852 H1 TIP3 6529 16.159 30.558 55.137 1.00 0.00 TIP3 H +ATOM 43853 H2 TIP3 6529 15.417 31.769 55.560 1.00 0.00 TIP3 H +ATOM 43854 OH2 TIP3 6530 7.222 31.094 53.790 1.00 0.00 TIP3 O +ATOM 43855 H1 TIP3 6530 7.270 31.974 54.244 1.00 0.00 TIP3 H +ATOM 43856 H2 TIP3 6530 6.303 30.786 53.955 1.00 0.00 TIP3 H +ATOM 43857 OH2 TIP3 6531 7.672 34.783 43.800 1.00 0.00 TIP3 O +ATOM 43858 H1 TIP3 6531 7.613 34.649 42.830 1.00 0.00 TIP3 H +ATOM 43859 H2 TIP3 6531 7.738 35.747 43.886 1.00 0.00 TIP3 H +ATOM 43860 OH2 TIP3 6532 1.323 33.651 45.637 1.00 0.00 TIP3 O +ATOM 43861 H1 TIP3 6532 1.470 33.240 46.515 1.00 0.00 TIP3 H +ATOM 43862 H2 TIP3 6532 0.469 33.245 45.394 1.00 0.00 TIP3 H +ATOM 43863 OH2 TIP3 6533 10.746 34.010 40.769 1.00 0.00 TIP3 O +ATOM 43864 H1 TIP3 6533 11.236 33.262 40.351 1.00 0.00 TIP3 H +ATOM 43865 H2 TIP3 6533 10.800 33.763 41.716 1.00 0.00 TIP3 H +ATOM 43866 OH2 TIP3 6534 10.465 33.917 43.533 1.00 0.00 TIP3 O +ATOM 43867 H1 TIP3 6534 9.508 34.015 43.699 1.00 0.00 TIP3 H +ATOM 43868 H2 TIP3 6534 10.669 33.183 44.132 1.00 0.00 TIP3 H +ATOM 43869 OH2 TIP3 6535 13.435 22.984 55.620 1.00 0.00 TIP3 O +ATOM 43870 H1 TIP3 6535 12.943 23.405 54.896 1.00 0.00 TIP3 H +ATOM 43871 H2 TIP3 6535 13.432 22.048 55.353 1.00 0.00 TIP3 H +ATOM 43872 OH2 TIP3 6536 0.557 29.522 53.634 1.00 0.00 TIP3 O +ATOM 43873 H1 TIP3 6536 0.821 29.080 54.479 1.00 0.00 TIP3 H +ATOM 43874 H2 TIP3 6536 -0.228 28.986 53.407 1.00 0.00 TIP3 H +ATOM 43875 OH2 TIP3 6537 3.288 17.869 49.556 1.00 0.00 TIP3 O +ATOM 43876 H1 TIP3 6537 2.381 17.724 49.225 1.00 0.00 TIP3 H +ATOM 43877 H2 TIP3 6537 3.146 18.666 50.095 1.00 0.00 TIP3 H +ATOM 43878 OH2 TIP3 6538 7.939 17.494 52.916 1.00 0.00 TIP3 O +ATOM 43879 H1 TIP3 6538 8.311 17.083 53.719 1.00 0.00 TIP3 H +ATOM 43880 H2 TIP3 6538 6.964 17.423 53.068 1.00 0.00 TIP3 H +ATOM 43881 OH2 TIP3 6539 11.136 21.393 53.801 1.00 0.00 TIP3 O +ATOM 43882 H1 TIP3 6539 10.606 21.167 54.603 1.00 0.00 TIP3 H +ATOM 43883 H2 TIP3 6539 11.027 22.344 53.641 1.00 0.00 TIP3 H +ATOM 43884 OH2 TIP3 6540 11.978 26.219 39.825 1.00 0.00 TIP3 O +ATOM 43885 H1 TIP3 6540 11.888 26.052 38.860 1.00 0.00 TIP3 H +ATOM 43886 H2 TIP3 6540 12.832 26.673 39.807 1.00 0.00 TIP3 H +ATOM 43887 OH2 TIP3 6541 7.540 20.144 40.247 1.00 0.00 TIP3 O +ATOM 43888 H1 TIP3 6541 7.220 20.062 41.161 1.00 0.00 TIP3 H +ATOM 43889 H2 TIP3 6541 7.248 19.264 39.934 1.00 0.00 TIP3 H +ATOM 43890 OH2 TIP3 6542 3.363 22.831 50.841 1.00 0.00 TIP3 O +ATOM 43891 H1 TIP3 6542 2.689 22.876 51.544 1.00 0.00 TIP3 H +ATOM 43892 H2 TIP3 6542 3.331 23.750 50.489 1.00 0.00 TIP3 H +ATOM 43893 OH2 TIP3 6543 3.358 22.907 45.709 1.00 0.00 TIP3 O +ATOM 43894 H1 TIP3 6543 2.414 22.719 45.582 1.00 0.00 TIP3 H +ATOM 43895 H2 TIP3 6543 3.716 22.646 44.838 1.00 0.00 TIP3 H +ATOM 43896 OH2 TIP3 6544 8.864 23.458 44.484 1.00 0.00 TIP3 O +ATOM 43897 H1 TIP3 6544 8.475 24.280 44.098 1.00 0.00 TIP3 H +ATOM 43898 H2 TIP3 6544 9.539 23.254 43.813 1.00 0.00 TIP3 H +ATOM 43899 OH2 TIP3 6545 7.941 23.632 55.911 1.00 0.00 TIP3 O +ATOM 43900 H1 TIP3 6545 7.396 22.868 56.214 1.00 0.00 TIP3 H +ATOM 43901 H2 TIP3 6545 8.761 23.534 56.423 1.00 0.00 TIP3 H +ATOM 43902 OH2 TIP3 6546 9.913 22.963 47.339 1.00 0.00 TIP3 O +ATOM 43903 H1 TIP3 6546 9.591 23.530 46.615 1.00 0.00 TIP3 H +ATOM 43904 H2 TIP3 6546 9.962 22.112 46.873 1.00 0.00 TIP3 H +ATOM 43905 OH2 TIP3 6547 0.919 23.077 52.474 1.00 0.00 TIP3 O +ATOM 43906 H1 TIP3 6547 1.171 23.484 53.320 1.00 0.00 TIP3 H +ATOM 43907 H2 TIP3 6547 0.571 22.217 52.765 1.00 0.00 TIP3 H +ATOM 43908 OH2 TIP3 6548 4.273 20.366 39.281 1.00 0.00 TIP3 O +ATOM 43909 H1 TIP3 6548 3.884 20.074 40.140 1.00 0.00 TIP3 H +ATOM 43910 H2 TIP3 6548 3.611 20.988 38.950 1.00 0.00 TIP3 H +ATOM 43911 OH2 TIP3 6549 -2.486 20.417 46.543 1.00 0.00 TIP3 O +ATOM 43912 H1 TIP3 6549 -1.783 20.449 47.225 1.00 0.00 TIP3 H +ATOM 43913 H2 TIP3 6549 -2.030 20.309 45.693 1.00 0.00 TIP3 H +ATOM 43914 OH2 TIP3 6550 -1.100 20.890 41.897 1.00 0.00 TIP3 O +ATOM 43915 H1 TIP3 6550 -0.554 21.453 41.312 1.00 0.00 TIP3 H +ATOM 43916 H2 TIP3 6550 -1.780 21.551 42.139 1.00 0.00 TIP3 H +ATOM 43917 OH2 TIP3 6551 9.061 24.515 51.832 1.00 0.00 TIP3 O +ATOM 43918 H1 TIP3 6551 9.468 23.813 51.277 1.00 0.00 TIP3 H +ATOM 43919 H2 TIP3 6551 8.580 23.999 52.504 1.00 0.00 TIP3 H +ATOM 43920 OH2 TIP3 6552 5.868 20.546 46.717 1.00 0.00 TIP3 O +ATOM 43921 H1 TIP3 6552 4.934 20.503 47.007 1.00 0.00 TIP3 H +ATOM 43922 H2 TIP3 6552 6.351 20.302 47.522 1.00 0.00 TIP3 H +ATOM 43923 OH2 TIP3 6553 0.642 21.987 45.638 1.00 0.00 TIP3 O +ATOM 43924 H1 TIP3 6553 -0.158 22.254 45.142 1.00 0.00 TIP3 H +ATOM 43925 H2 TIP3 6553 1.014 21.253 45.114 1.00 0.00 TIP3 H +ATOM 43926 OH2 TIP3 6554 4.329 22.117 43.199 1.00 0.00 TIP3 O +ATOM 43927 H1 TIP3 6554 5.287 22.221 43.342 1.00 0.00 TIP3 H +ATOM 43928 H2 TIP3 6554 4.083 22.802 42.550 1.00 0.00 TIP3 H +ATOM 43929 OH2 TIP3 6555 10.292 19.795 49.914 1.00 0.00 TIP3 O +ATOM 43930 H1 TIP3 6555 9.636 19.768 50.643 1.00 0.00 TIP3 H +ATOM 43931 H2 TIP3 6555 9.790 19.433 49.169 1.00 0.00 TIP3 H +ATOM 43932 OH2 TIP3 6556 3.064 23.284 40.797 1.00 0.00 TIP3 O +ATOM 43933 H1 TIP3 6556 2.516 22.899 40.091 1.00 0.00 TIP3 H +ATOM 43934 H2 TIP3 6556 3.866 23.519 40.302 1.00 0.00 TIP3 H +ATOM 43935 OH2 TIP3 6557 13.486 35.356 56.307 1.00 0.00 TIP3 O +ATOM 43936 H1 TIP3 6557 13.725 35.737 55.446 1.00 0.00 TIP3 H +ATOM 43937 H2 TIP3 6557 14.201 35.740 56.845 1.00 0.00 TIP3 H +ATOM 43938 OH2 TIP3 6558 1.023 28.131 55.901 1.00 0.00 TIP3 O +ATOM 43939 H1 TIP3 6558 1.861 27.970 56.379 1.00 0.00 TIP3 H +ATOM 43940 H2 TIP3 6558 0.352 27.919 56.567 1.00 0.00 TIP3 H +ATOM 43941 OH2 TIP3 6559 7.149 23.270 48.596 1.00 0.00 TIP3 O +ATOM 43942 H1 TIP3 6559 7.771 22.753 48.070 1.00 0.00 TIP3 H +ATOM 43943 H2 TIP3 6559 7.008 22.710 49.371 1.00 0.00 TIP3 H +ATOM 43944 OH2 TIP3 6560 2.137 19.382 45.007 1.00 0.00 TIP3 O +ATOM 43945 H1 TIP3 6560 1.931 18.428 45.043 1.00 0.00 TIP3 H +ATOM 43946 H2 TIP3 6560 2.961 19.345 44.500 1.00 0.00 TIP3 H +ATOM 43947 OH2 TIP3 6561 5.798 21.567 51.024 1.00 0.00 TIP3 O +ATOM 43948 H1 TIP3 6561 4.984 22.111 51.081 1.00 0.00 TIP3 H +ATOM 43949 H2 TIP3 6561 6.369 21.955 51.710 1.00 0.00 TIP3 H +ATOM 43950 OH2 TIP3 6562 6.385 27.786 42.732 1.00 0.00 TIP3 O +ATOM 43951 H1 TIP3 6562 5.577 27.347 42.379 1.00 0.00 TIP3 H +ATOM 43952 H2 TIP3 6562 6.127 27.968 43.658 1.00 0.00 TIP3 H +ATOM 43953 OH2 TIP3 6563 13.613 27.034 51.524 1.00 0.00 TIP3 O +ATOM 43954 H1 TIP3 6563 14.128 27.542 50.868 1.00 0.00 TIP3 H +ATOM 43955 H2 TIP3 6563 12.741 27.031 51.079 1.00 0.00 TIP3 H +ATOM 43956 OH2 TIP3 6564 10.210 20.596 40.914 1.00 0.00 TIP3 O +ATOM 43957 H1 TIP3 6564 9.268 20.773 40.744 1.00 0.00 TIP3 H +ATOM 43958 H2 TIP3 6564 10.545 21.460 41.244 1.00 0.00 TIP3 H +ATOM 43959 OH2 TIP3 6565 7.895 28.079 54.000 1.00 0.00 TIP3 O +ATOM 43960 H1 TIP3 6565 7.460 27.591 54.710 1.00 0.00 TIP3 H +ATOM 43961 H2 TIP3 6565 7.536 28.965 54.020 1.00 0.00 TIP3 H +ATOM 43962 OH2 TIP3 6566 10.939 22.575 42.447 1.00 0.00 TIP3 O +ATOM 43963 H1 TIP3 6566 11.781 22.461 42.934 1.00 0.00 TIP3 H +ATOM 43964 H2 TIP3 6566 11.071 23.409 41.969 1.00 0.00 TIP3 H +ATOM 43965 OH2 TIP3 6567 1.486 27.215 48.514 1.00 0.00 TIP3 O +ATOM 43966 H1 TIP3 6567 2.147 27.110 47.805 1.00 0.00 TIP3 H +ATOM 43967 H2 TIP3 6567 1.561 26.379 49.009 1.00 0.00 TIP3 H +ATOM 43968 OH2 TIP3 6568 8.459 29.269 41.758 1.00 0.00 TIP3 O +ATOM 43969 H1 TIP3 6568 8.117 30.123 42.096 1.00 0.00 TIP3 H +ATOM 43970 H2 TIP3 6568 7.733 28.651 41.988 1.00 0.00 TIP3 H +ATOM 43971 OH2 TIP3 6569 -1.553 25.631 53.835 1.00 0.00 TIP3 O +ATOM 43972 H1 TIP3 6569 -1.281 25.147 54.637 1.00 0.00 TIP3 H +ATOM 43973 H2 TIP3 6569 -2.077 24.979 53.340 1.00 0.00 TIP3 H +ATOM 43974 OH2 TIP3 6570 5.778 25.293 55.906 1.00 0.00 TIP3 O +ATOM 43975 H1 TIP3 6570 5.159 24.918 55.253 1.00 0.00 TIP3 H +ATOM 43976 H2 TIP3 6570 6.549 24.708 55.839 1.00 0.00 TIP3 H +ATOM 43977 OH2 TIP3 6571 10.169 30.450 53.990 1.00 0.00 TIP3 O +ATOM 43978 H1 TIP3 6571 9.300 30.708 53.651 1.00 0.00 TIP3 H +ATOM 43979 H2 TIP3 6571 10.173 30.858 54.874 1.00 0.00 TIP3 H +ATOM 43980 OH2 TIP3 6572 15.728 22.621 42.364 1.00 0.00 TIP3 O +ATOM 43981 H1 TIP3 6572 15.270 22.437 41.515 1.00 0.00 TIP3 H +ATOM 43982 H2 TIP3 6572 16.015 23.531 42.096 1.00 0.00 TIP3 H +ATOM 43983 OH2 TIP3 6573 15.845 28.521 55.083 1.00 0.00 TIP3 O +ATOM 43984 H1 TIP3 6573 14.943 28.759 54.753 1.00 0.00 TIP3 H +ATOM 43985 H2 TIP3 6573 16.379 28.511 54.259 1.00 0.00 TIP3 H +ATOM 43986 OH2 TIP3 6574 14.043 31.482 42.650 1.00 0.00 TIP3 O +ATOM 43987 H1 TIP3 6574 13.761 30.639 43.019 1.00 0.00 TIP3 H +ATOM 43988 H2 TIP3 6574 14.445 31.256 41.792 1.00 0.00 TIP3 H +ATOM 43989 OH2 TIP3 6575 11.391 26.333 49.797 1.00 0.00 TIP3 O +ATOM 43990 H1 TIP3 6575 10.447 26.141 49.660 1.00 0.00 TIP3 H +ATOM 43991 H2 TIP3 6575 11.807 25.586 49.324 1.00 0.00 TIP3 H +ATOM 43992 OH2 TIP3 6576 3.856 30.682 45.944 1.00 0.00 TIP3 O +ATOM 43993 H1 TIP3 6576 4.365 31.476 45.707 1.00 0.00 TIP3 H +ATOM 43994 H2 TIP3 6576 2.994 30.885 45.555 1.00 0.00 TIP3 H +ATOM 43995 OH2 TIP3 6577 -0.345 25.493 40.477 1.00 0.00 TIP3 O +ATOM 43996 H1 TIP3 6577 0.213 26.171 40.898 1.00 0.00 TIP3 H +ATOM 43997 H2 TIP3 6577 -1.252 25.789 40.694 1.00 0.00 TIP3 H +ATOM 43998 OH2 TIP3 6578 5.260 28.348 45.381 1.00 0.00 TIP3 O +ATOM 43999 H1 TIP3 6578 4.920 29.254 45.505 1.00 0.00 TIP3 H +ATOM 44000 H2 TIP3 6578 4.593 27.815 45.859 1.00 0.00 TIP3 H +ATOM 44001 OH2 TIP3 6579 5.732 32.525 51.886 1.00 0.00 TIP3 O +ATOM 44002 H1 TIP3 6579 6.179 33.311 51.537 1.00 0.00 TIP3 H +ATOM 44003 H2 TIP3 6579 6.425 32.150 52.450 1.00 0.00 TIP3 H +ATOM 44004 OH2 TIP3 6580 3.945 33.293 44.912 1.00 0.00 TIP3 O +ATOM 44005 H1 TIP3 6580 2.979 33.421 45.056 1.00 0.00 TIP3 H +ATOM 44006 H2 TIP3 6580 4.292 34.142 45.218 1.00 0.00 TIP3 H +ATOM 44007 OH2 TIP3 6581 9.194 28.494 51.449 1.00 0.00 TIP3 O +ATOM 44008 H1 TIP3 6581 8.940 28.281 52.368 1.00 0.00 TIP3 H +ATOM 44009 H2 TIP3 6581 9.859 27.810 51.257 1.00 0.00 TIP3 H +ATOM 44010 OH2 TIP3 6582 11.629 29.634 40.535 1.00 0.00 TIP3 O +ATOM 44011 H1 TIP3 6582 11.914 29.130 41.324 1.00 0.00 TIP3 H +ATOM 44012 H2 TIP3 6582 10.680 29.420 40.579 1.00 0.00 TIP3 H +ATOM 44013 OH2 TIP3 6583 12.080 33.056 53.913 1.00 0.00 TIP3 O +ATOM 44014 H1 TIP3 6583 11.380 32.600 53.417 1.00 0.00 TIP3 H +ATOM 44015 H2 TIP3 6583 12.262 33.778 53.272 1.00 0.00 TIP3 H +ATOM 44016 OH2 TIP3 6584 16.025 33.897 40.766 1.00 0.00 TIP3 O +ATOM 44017 H1 TIP3 6584 16.733 34.561 40.591 1.00 0.00 TIP3 H +ATOM 44018 H2 TIP3 6584 15.343 34.526 41.081 1.00 0.00 TIP3 H +ATOM 44019 OH2 TIP3 6585 0.154 20.351 53.354 1.00 0.00 TIP3 O +ATOM 44020 H1 TIP3 6585 -0.755 20.697 53.326 1.00 0.00 TIP3 H +ATOM 44021 H2 TIP3 6585 0.024 19.463 53.745 1.00 0.00 TIP3 H +ATOM 44022 OH2 TIP3 6586 12.368 28.230 42.783 1.00 0.00 TIP3 O +ATOM 44023 H1 TIP3 6586 12.132 27.428 43.297 1.00 0.00 TIP3 H +ATOM 44024 H2 TIP3 6586 13.328 28.256 42.938 1.00 0.00 TIP3 H +ATOM 44025 OH2 TIP3 6587 -0.215 32.055 51.765 1.00 0.00 TIP3 O +ATOM 44026 H1 TIP3 6587 0.113 31.143 51.679 1.00 0.00 TIP3 H +ATOM 44027 H2 TIP3 6587 0.174 32.237 52.631 1.00 0.00 TIP3 H +ATOM 44028 OH2 TIP3 6588 5.754 30.692 39.066 1.00 0.00 TIP3 O +ATOM 44029 H1 TIP3 6588 5.849 29.972 38.412 1.00 0.00 TIP3 H +ATOM 44030 H2 TIP3 6588 5.251 30.230 39.768 1.00 0.00 TIP3 H +ATOM 44031 OH2 TIP3 6589 4.459 30.188 41.512 1.00 0.00 TIP3 O +ATOM 44032 H1 TIP3 6589 4.820 29.669 42.242 1.00 0.00 TIP3 H +ATOM 44033 H2 TIP3 6589 4.602 31.110 41.830 1.00 0.00 TIP3 H +ATOM 44034 OH2 TIP3 6590 1.058 27.436 41.981 1.00 0.00 TIP3 O +ATOM 44035 H1 TIP3 6590 0.320 27.857 42.472 1.00 0.00 TIP3 H +ATOM 44036 H2 TIP3 6590 1.548 28.208 41.646 1.00 0.00 TIP3 H +ATOM 44037 OH2 TIP3 6591 8.875 20.118 52.330 1.00 0.00 TIP3 O +ATOM 44038 H1 TIP3 6591 9.597 20.198 52.960 1.00 0.00 TIP3 H +ATOM 44039 H2 TIP3 6591 8.499 19.246 52.547 1.00 0.00 TIP3 H +ATOM 44040 OH2 TIP3 6592 9.677 19.616 43.378 1.00 0.00 TIP3 O +ATOM 44041 H1 TIP3 6592 9.821 20.115 42.551 1.00 0.00 TIP3 H +ATOM 44042 H2 TIP3 6592 10.159 20.164 44.018 1.00 0.00 TIP3 H +ATOM 44043 OH2 TIP3 6593 7.305 31.859 42.188 1.00 0.00 TIP3 O +ATOM 44044 H1 TIP3 6593 6.478 32.381 42.249 1.00 0.00 TIP3 H +ATOM 44045 H2 TIP3 6593 7.832 32.385 41.568 1.00 0.00 TIP3 H +ATOM 44046 OH2 TIP3 6594 6.859 21.409 44.203 1.00 0.00 TIP3 O +ATOM 44047 H1 TIP3 6594 7.602 22.039 44.263 1.00 0.00 TIP3 H +ATOM 44048 H2 TIP3 6594 6.562 21.289 45.129 1.00 0.00 TIP3 H +ATOM 44049 OH2 TIP3 6595 7.442 22.474 53.408 1.00 0.00 TIP3 O +ATOM 44050 H1 TIP3 6595 7.472 22.991 54.235 1.00 0.00 TIP3 H +ATOM 44051 H2 TIP3 6595 8.092 21.764 53.494 1.00 0.00 TIP3 H +ATOM 44052 OH2 TIP3 6596 7.614 18.504 44.998 1.00 0.00 TIP3 O +ATOM 44053 H1 TIP3 6596 7.331 19.145 45.671 1.00 0.00 TIP3 H +ATOM 44054 H2 TIP3 6596 8.384 19.002 44.623 1.00 0.00 TIP3 H +ATOM 44055 OH2 TIP3 6597 4.742 32.866 42.217 1.00 0.00 TIP3 O +ATOM 44056 H1 TIP3 6597 4.799 33.674 41.646 1.00 0.00 TIP3 H +ATOM 44057 H2 TIP3 6597 4.420 33.235 43.067 1.00 0.00 TIP3 H +ATOM 44058 OH2 TIP3 6598 3.346 19.617 41.765 1.00 0.00 TIP3 O +ATOM 44059 H1 TIP3 6598 3.290 20.488 42.203 1.00 0.00 TIP3 H +ATOM 44060 H2 TIP3 6598 4.251 19.348 42.030 1.00 0.00 TIP3 H +ATOM 44061 OH2 TIP3 6599 13.484 20.351 54.211 1.00 0.00 TIP3 O +ATOM 44062 H1 TIP3 6599 12.577 20.686 54.045 1.00 0.00 TIP3 H +ATOM 44063 H2 TIP3 6599 13.874 20.258 53.327 1.00 0.00 TIP3 H +ATOM 44064 OH2 TIP3 6600 12.208 24.118 48.204 1.00 0.00 TIP3 O +ATOM 44065 H1 TIP3 6600 11.388 23.640 47.974 1.00 0.00 TIP3 H +ATOM 44066 H2 TIP3 6600 12.711 23.452 48.724 1.00 0.00 TIP3 H +ATOM 44067 OH2 TIP3 6601 1.573 30.045 40.798 1.00 0.00 TIP3 O +ATOM 44068 H1 TIP3 6601 2.271 30.617 41.155 1.00 0.00 TIP3 H +ATOM 44069 H2 TIP3 6601 2.096 29.549 40.137 1.00 0.00 TIP3 H +ATOM 44070 OH2 TIP3 6602 -0.107 22.724 39.998 1.00 0.00 TIP3 O +ATOM 44071 H1 TIP3 6602 -0.050 23.682 40.210 1.00 0.00 TIP3 H +ATOM 44072 H2 TIP3 6602 -0.992 22.606 39.642 1.00 0.00 TIP3 H +ATOM 44073 OH2 TIP3 6603 13.259 33.368 49.894 1.00 0.00 TIP3 O +ATOM 44074 H1 TIP3 6603 13.167 34.054 49.202 1.00 0.00 TIP3 H +ATOM 44075 H2 TIP3 6603 14.224 33.429 50.066 1.00 0.00 TIP3 H +ATOM 44076 OH2 TIP3 6604 0.691 17.583 48.700 1.00 0.00 TIP3 O +ATOM 44077 H1 TIP3 6604 0.689 17.397 47.752 1.00 0.00 TIP3 H +ATOM 44078 H2 TIP3 6604 0.426 16.688 49.047 1.00 0.00 TIP3 H +ATOM 44079 OH2 TIP3 6605 -0.332 31.442 44.899 1.00 0.00 TIP3 O +ATOM 44080 H1 TIP3 6605 -1.195 31.859 44.772 1.00 0.00 TIP3 H +ATOM 44081 H2 TIP3 6605 0.135 31.827 44.141 1.00 0.00 TIP3 H +ATOM 44082 OH2 TIP3 6606 -1.200 34.012 56.131 1.00 0.00 TIP3 O +ATOM 44083 H1 TIP3 6606 -0.500 33.917 56.815 1.00 0.00 TIP3 H +ATOM 44084 H2 TIP3 6606 -1.426 33.075 55.975 1.00 0.00 TIP3 H +ATOM 44085 OH2 TIP3 6607 3.608 33.019 57.748 1.00 0.00 TIP3 O +ATOM 44086 H1 TIP3 6607 4.337 32.473 58.073 1.00 0.00 TIP3 H +ATOM 44087 H2 TIP3 6607 3.525 32.728 56.820 1.00 0.00 TIP3 H +ATOM 44088 OH2 TIP3 6608 7.778 32.492 39.234 1.00 0.00 TIP3 O +ATOM 44089 H1 TIP3 6608 7.038 31.846 39.302 1.00 0.00 TIP3 H +ATOM 44090 H2 TIP3 6608 8.451 31.916 38.842 1.00 0.00 TIP3 H +ATOM 44091 OH2 TIP3 6609 9.975 31.364 56.578 1.00 0.00 TIP3 O +ATOM 44092 H1 TIP3 6609 9.865 30.429 56.839 1.00 0.00 TIP3 H +ATOM 44093 H2 TIP3 6609 10.816 31.554 57.059 1.00 0.00 TIP3 H +ATOM 44094 OH2 TIP3 6610 12.279 32.198 39.333 1.00 0.00 TIP3 O +ATOM 44095 H1 TIP3 6610 12.601 31.442 39.860 1.00 0.00 TIP3 H +ATOM 44096 H2 TIP3 6610 13.041 32.451 38.791 1.00 0.00 TIP3 H +ATOM 44097 OH2 TIP3 6611 -1.326 27.806 57.212 1.00 0.00 TIP3 O +ATOM 44098 H1 TIP3 6611 -0.999 26.943 56.880 1.00 0.00 TIP3 H +ATOM 44099 H2 TIP3 6611 -1.866 28.112 56.465 1.00 0.00 TIP3 H +ATOM 44100 OH2 TIP3 6612 3.137 28.169 39.138 1.00 0.00 TIP3 O +ATOM 44101 H1 TIP3 6612 3.300 27.431 39.741 1.00 0.00 TIP3 H +ATOM 44102 H2 TIP3 6612 3.913 28.082 38.546 1.00 0.00 TIP3 H +ATOM 44103 OH2 TIP3 6613 5.613 27.917 56.429 1.00 0.00 TIP3 O +ATOM 44104 H1 TIP3 6613 5.077 28.116 55.639 1.00 0.00 TIP3 H +ATOM 44105 H2 TIP3 6613 5.560 26.919 56.422 1.00 0.00 TIP3 H +ATOM 44106 OH2 TIP3 6614 8.655 29.285 38.959 1.00 0.00 TIP3 O +ATOM 44107 H1 TIP3 6614 8.333 29.354 39.872 1.00 0.00 TIP3 H +ATOM 44108 H2 TIP3 6614 8.431 28.345 38.768 1.00 0.00 TIP3 H +ATOM 44109 OH2 TIP3 6615 11.187 27.698 53.956 1.00 0.00 TIP3 O +ATOM 44110 H1 TIP3 6615 12.015 28.226 53.894 1.00 0.00 TIP3 H +ATOM 44111 H2 TIP3 6615 10.536 28.414 53.950 1.00 0.00 TIP3 H +ATOM 44112 OH2 TIP3 6616 -0.428 25.033 56.517 1.00 0.00 TIP3 O +ATOM 44113 H1 TIP3 6616 0.252 24.352 56.411 1.00 0.00 TIP3 H +ATOM 44114 H2 TIP3 6616 -0.453 25.119 57.484 1.00 0.00 TIP3 H +ATOM 44115 OH2 TIP3 6617 4.374 26.221 41.624 1.00 0.00 TIP3 O +ATOM 44116 H1 TIP3 6617 3.833 25.681 42.216 1.00 0.00 TIP3 H +ATOM 44117 H2 TIP3 6617 4.685 25.564 40.961 1.00 0.00 TIP3 H +ATOM 44118 OH2 TIP3 6618 3.644 23.827 53.542 1.00 0.00 TIP3 O +ATOM 44119 H1 TIP3 6618 3.253 24.492 54.155 1.00 0.00 TIP3 H +ATOM 44120 H2 TIP3 6618 4.151 24.415 52.961 1.00 0.00 TIP3 H +ATOM 44121 OH2 TIP3 6619 5.452 24.444 39.778 1.00 0.00 TIP3 O +ATOM 44122 H1 TIP3 6619 5.314 24.388 38.809 1.00 0.00 TIP3 H +ATOM 44123 H2 TIP3 6619 6.428 24.466 39.862 1.00 0.00 TIP3 H +ATOM 44124 OH2 TIP3 6620 8.757 26.664 57.299 1.00 0.00 TIP3 O +ATOM 44125 H1 TIP3 6620 9.676 26.506 57.042 1.00 0.00 TIP3 H +ATOM 44126 H2 TIP3 6620 8.529 25.842 57.768 1.00 0.00 TIP3 H +ATOM 44127 OH2 TIP3 6621 14.727 26.740 39.190 1.00 0.00 TIP3 O +ATOM 44128 H1 TIP3 6621 14.590 26.394 38.288 1.00 0.00 TIP3 H +ATOM 44129 H2 TIP3 6621 14.874 27.697 39.022 1.00 0.00 TIP3 H +ATOM 44130 OH2 TIP3 6622 4.084 21.390 54.877 1.00 0.00 TIP3 O +ATOM 44131 H1 TIP3 6622 4.157 20.690 54.200 1.00 0.00 TIP3 H +ATOM 44132 H2 TIP3 6622 3.975 22.209 54.347 1.00 0.00 TIP3 H +ATOM 44133 OH2 TIP3 6623 4.453 19.759 52.491 1.00 0.00 TIP3 O +ATOM 44134 H1 TIP3 6623 4.946 20.237 51.780 1.00 0.00 TIP3 H +ATOM 44135 H2 TIP3 6623 3.549 19.710 52.106 1.00 0.00 TIP3 H +ATOM 44136 OH2 TIP3 6624 5.979 25.290 52.733 1.00 0.00 TIP3 O +ATOM 44137 H1 TIP3 6624 6.736 25.129 52.165 1.00 0.00 TIP3 H +ATOM 44138 H2 TIP3 6624 5.601 26.109 52.377 1.00 0.00 TIP3 H +ATOM 44139 OH2 TIP3 6625 10.373 22.967 57.709 1.00 0.00 TIP3 O +ATOM 44140 H1 TIP3 6625 10.690 22.074 57.512 1.00 0.00 TIP3 H +ATOM 44141 H2 TIP3 6625 11.196 23.489 57.703 1.00 0.00 TIP3 H +ATOM 44142 OH2 TIP3 6626 11.749 25.833 55.903 1.00 0.00 TIP3 O +ATOM 44143 H1 TIP3 6626 11.458 26.507 55.251 1.00 0.00 TIP3 H +ATOM 44144 H2 TIP3 6626 12.703 25.790 55.697 1.00 0.00 TIP3 H +ATOM 44145 OH2 TIP3 6627 2.580 22.387 56.995 1.00 0.00 TIP3 O +ATOM 44146 H1 TIP3 6627 1.737 22.030 56.658 1.00 0.00 TIP3 H +ATOM 44147 H2 TIP3 6627 3.144 22.301 56.208 1.00 0.00 TIP3 H +ATOM 44148 OH2 TIP3 6628 5.245 17.217 52.831 1.00 0.00 TIP3 O +ATOM 44149 H1 TIP3 6628 5.026 18.180 52.780 1.00 0.00 TIP3 H +ATOM 44150 H2 TIP3 6628 4.497 16.834 52.341 1.00 0.00 TIP3 H +ATOM 44151 OH2 TIP3 6629 6.536 21.464 56.545 1.00 0.00 TIP3 O +ATOM 44152 H1 TIP3 6629 6.098 21.335 57.405 1.00 0.00 TIP3 H +ATOM 44153 H2 TIP3 6629 5.766 21.352 55.954 1.00 0.00 TIP3 H +ATOM 44154 OH2 TIP3 6630 9.216 20.725 55.654 1.00 0.00 TIP3 O +ATOM 44155 H1 TIP3 6630 8.245 20.763 55.702 1.00 0.00 TIP3 H +ATOM 44156 H2 TIP3 6630 9.454 20.044 56.307 1.00 0.00 TIP3 H +ATOM 44157 OH2 TIP3 6631 10.860 19.380 57.348 1.00 0.00 TIP3 O +ATOM 44158 H1 TIP3 6631 10.819 18.398 57.350 1.00 0.00 TIP3 H +ATOM 44159 H2 TIP3 6631 10.617 19.749 58.214 1.00 0.00 TIP3 H +ATOM 44160 OH2 TIP3 6632 0.537 20.585 56.618 1.00 0.00 TIP3 O +ATOM 44161 H1 TIP3 6632 0.809 19.852 56.044 1.00 0.00 TIP3 H +ATOM 44162 H2 TIP3 6632 0.483 20.167 57.501 1.00 0.00 TIP3 H +ATOM 44163 OH2 TIP3 6633 5.442 16.634 55.553 1.00 0.00 TIP3 O +ATOM 44164 H1 TIP3 6633 6.117 15.927 55.566 1.00 0.00 TIP3 H +ATOM 44165 H2 TIP3 6633 5.309 16.716 54.586 1.00 0.00 TIP3 H +ATOM 44166 OH2 TIP3 6634 5.850 18.229 57.714 1.00 0.00 TIP3 O +ATOM 44167 H1 TIP3 6634 5.623 17.690 56.913 1.00 0.00 TIP3 H +ATOM 44168 H2 TIP3 6634 5.214 18.973 57.619 1.00 0.00 TIP3 H +ATOM 44169 OH2 TIP3 6635 5.273 35.130 40.901 1.00 0.00 TIP3 O +ATOM 44170 H1 TIP3 6635 6.241 35.203 40.945 1.00 0.00 TIP3 H +ATOM 44171 H2 TIP3 6635 5.135 35.683 40.122 1.00 0.00 TIP3 H +ATOM 44172 OH2 TIP3 6636 -1.171 29.675 40.362 1.00 0.00 TIP3 O +ATOM 44173 H1 TIP3 6636 -0.206 29.776 40.506 1.00 0.00 TIP3 H +ATOM 44174 H2 TIP3 6636 -1.178 29.072 39.582 1.00 0.00 TIP3 H +ATOM 44175 OH2 TIP3 6637 -2.291 35.059 45.248 1.00 0.00 TIP3 O +ATOM 44176 H1 TIP3 6637 -3.104 34.667 44.846 1.00 0.00 TIP3 H +ATOM 44177 H2 TIP3 6637 -2.106 34.424 45.966 1.00 0.00 TIP3 H +ATOM 44178 OH2 TIP3 6638 -1.559 33.241 47.191 1.00 0.00 TIP3 O +ATOM 44179 H1 TIP3 6638 -1.900 32.349 47.340 1.00 0.00 TIP3 H +ATOM 44180 H2 TIP3 6638 -1.339 33.539 48.083 1.00 0.00 TIP3 H +ATOM 44181 OH2 TIP3 6639 15.961 34.077 50.092 1.00 0.00 TIP3 O +ATOM 44182 H1 TIP3 6639 16.026 34.188 51.058 1.00 0.00 TIP3 H +ATOM 44183 H2 TIP3 6639 16.686 34.643 49.803 1.00 0.00 TIP3 H +ATOM 44184 OH2 TIP3 6640 15.596 33.575 53.040 1.00 0.00 TIP3 O +ATOM 44185 H1 TIP3 6640 15.087 32.834 52.652 1.00 0.00 TIP3 H +ATOM 44186 H2 TIP3 6640 16.013 33.118 53.791 1.00 0.00 TIP3 H +ATOM 44187 OH2 TIP3 6641 13.991 29.294 57.760 1.00 0.00 TIP3 O +ATOM 44188 H1 TIP3 6641 13.071 29.323 58.102 1.00 0.00 TIP3 H +ATOM 44189 H2 TIP3 6641 14.353 30.141 58.089 1.00 0.00 TIP3 H +ATOM 44190 OH2 TIP3 6642 15.278 27.725 43.172 1.00 0.00 TIP3 O +ATOM 44191 H1 TIP3 6642 16.179 28.061 43.304 1.00 0.00 TIP3 H +ATOM 44192 H2 TIP3 6642 15.262 26.970 43.798 1.00 0.00 TIP3 H +ATOM 44193 OH2 TIP3 6643 15.631 25.826 45.088 1.00 0.00 TIP3 O +ATOM 44194 H1 TIP3 6643 14.874 25.273 45.403 1.00 0.00 TIP3 H +ATOM 44195 H2 TIP3 6643 16.226 25.830 45.855 1.00 0.00 TIP3 H +ATOM 44196 OH2 TIP3 6644 15.402 28.409 49.995 1.00 0.00 TIP3 O +ATOM 44197 H1 TIP3 6644 16.213 27.998 49.654 1.00 0.00 TIP3 H +ATOM 44198 H2 TIP3 6644 15.550 29.363 49.854 1.00 0.00 TIP3 H +ATOM 44199 OH2 TIP3 6645 13.993 31.347 52.279 1.00 0.00 TIP3 O +ATOM 44200 H1 TIP3 6645 13.300 31.695 52.865 1.00 0.00 TIP3 H +ATOM 44201 H2 TIP3 6645 13.456 30.968 51.551 1.00 0.00 TIP3 H +ATOM 44202 OH2 TIP3 6646 15.997 25.616 41.432 1.00 0.00 TIP3 O +ATOM 44203 H1 TIP3 6646 15.386 25.875 40.709 1.00 0.00 TIP3 H +ATOM 44204 H2 TIP3 6646 15.822 26.321 42.079 1.00 0.00 TIP3 H +ATOM 44205 OH2 TIP3 6647 14.337 22.773 39.918 1.00 0.00 TIP3 O +ATOM 44206 H1 TIP3 6647 14.449 23.463 39.254 1.00 0.00 TIP3 H +ATOM 44207 H2 TIP3 6647 14.162 21.973 39.385 1.00 0.00 TIP3 H +ATOM 44208 OH2 TIP3 6648 13.501 24.240 45.653 1.00 0.00 TIP3 O +ATOM 44209 H1 TIP3 6648 13.324 23.292 45.565 1.00 0.00 TIP3 H +ATOM 44210 H2 TIP3 6648 13.193 24.406 46.563 1.00 0.00 TIP3 H +ATOM 44211 OH2 TIP3 6649 -1.479 26.327 49.694 1.00 0.00 TIP3 O +ATOM 44212 H1 TIP3 6649 -1.316 26.187 48.730 1.00 0.00 TIP3 H +ATOM 44213 H2 TIP3 6649 -0.584 26.086 50.031 1.00 0.00 TIP3 H +ATOM 44214 OH2 TIP3 6650 14.367 26.185 55.321 1.00 0.00 TIP3 O +ATOM 44215 H1 TIP3 6650 14.977 25.417 55.424 1.00 0.00 TIP3 H +ATOM 44216 H2 TIP3 6650 14.976 26.952 55.319 1.00 0.00 TIP3 H +ATOM 44217 OH2 TIP3 6651 15.858 24.045 55.938 1.00 0.00 TIP3 O +ATOM 44218 H1 TIP3 6651 14.974 23.635 55.821 1.00 0.00 TIP3 H +ATOM 44219 H2 TIP3 6651 16.419 23.243 55.914 1.00 0.00 TIP3 H +ATOM 44220 OH2 TIP3 6652 13.514 20.356 39.107 1.00 0.00 TIP3 O +ATOM 44221 H1 TIP3 6652 14.210 19.842 39.550 1.00 0.00 TIP3 H +ATOM 44222 H2 TIP3 6652 12.706 19.831 39.197 1.00 0.00 TIP3 H +ATOM 44223 OH2 TIP3 6653 13.113 21.829 43.976 1.00 0.00 TIP3 O +ATOM 44224 H1 TIP3 6653 13.381 20.930 44.276 1.00 0.00 TIP3 H +ATOM 44225 H2 TIP3 6653 13.956 22.237 43.715 1.00 0.00 TIP3 H +ATOM 44226 OH2 TIP3 6654 13.785 22.390 49.516 1.00 0.00 TIP3 O +ATOM 44227 H1 TIP3 6654 14.756 22.574 49.517 1.00 0.00 TIP3 H +ATOM 44228 H2 TIP3 6654 13.615 22.477 50.467 1.00 0.00 TIP3 H +ATOM 44229 OH2 TIP3 6655 13.854 23.080 52.279 1.00 0.00 TIP3 O +ATOM 44230 H1 TIP3 6655 12.966 23.360 52.593 1.00 0.00 TIP3 H +ATOM 44231 H2 TIP3 6655 14.298 23.935 52.081 1.00 0.00 TIP3 H +ATOM 44232 OH2 TIP3 6656 -1.842 21.630 55.852 1.00 0.00 TIP3 O +ATOM 44233 H1 TIP3 6656 -0.909 21.380 56.041 1.00 0.00 TIP3 H +ATOM 44234 H2 TIP3 6656 -2.318 20.793 56.060 1.00 0.00 TIP3 H +ATOM 44235 OH2 TIP3 6657 15.746 16.812 57.426 1.00 0.00 TIP3 O +ATOM 44236 H1 TIP3 6657 16.460 16.346 56.934 1.00 0.00 TIP3 H +ATOM 44237 H2 TIP3 6657 16.146 17.705 57.296 1.00 0.00 TIP3 H +ATOM 44238 OH2 TIP3 6658 13.506 19.134 44.359 1.00 0.00 TIP3 O +ATOM 44239 H1 TIP3 6658 13.966 18.687 45.117 1.00 0.00 TIP3 H +ATOM 44240 H2 TIP3 6658 12.998 18.402 43.941 1.00 0.00 TIP3 H +ATOM 44241 OH2 TIP3 6659 -0.683 19.871 48.586 1.00 0.00 TIP3 O +ATOM 44242 H1 TIP3 6659 -0.231 19.081 48.964 1.00 0.00 TIP3 H +ATOM 44243 H2 TIP3 6659 -0.169 20.571 49.031 1.00 0.00 TIP3 H +ATOM 44244 OH2 TIP3 6660 -2.398 22.874 49.698 1.00 0.00 TIP3 O +ATOM 44245 H1 TIP3 6660 -1.829 22.658 48.937 1.00 0.00 TIP3 H +ATOM 44246 H2 TIP3 6660 -1.906 23.659 49.985 1.00 0.00 TIP3 H +ATOM 44247 OH2 TIP3 6661 15.527 19.460 55.676 1.00 0.00 TIP3 O +ATOM 44248 H1 TIP3 6661 14.564 19.460 55.748 1.00 0.00 TIP3 H +ATOM 44249 H2 TIP3 6661 15.653 18.620 55.197 1.00 0.00 TIP3 H +ATOM 44250 OH2 TIP3 6662 15.791 19.298 40.296 1.00 0.00 TIP3 O +ATOM 44251 H1 TIP3 6662 16.222 18.496 39.915 1.00 0.00 TIP3 H +ATOM 44252 H2 TIP3 6662 16.545 19.878 40.481 1.00 0.00 TIP3 H +ATOM 44253 OH2 TIP3 6663 -2.031 19.223 43.870 1.00 0.00 TIP3 O +ATOM 44254 H1 TIP3 6663 -2.974 19.269 43.621 1.00 0.00 TIP3 H +ATOM 44255 H2 TIP3 6663 -1.647 19.647 43.069 1.00 0.00 TIP3 H +ATOM 44256 OH2 TIP3 6664 12.688 34.093 45.755 1.00 0.00 TIP3 O +ATOM 44257 H1 TIP3 6664 13.382 33.822 45.125 1.00 0.00 TIP3 H +ATOM 44258 H2 TIP3 6664 13.175 34.645 46.386 1.00 0.00 TIP3 H +ATOM 44259 OH2 TIP3 6665 -2.039 17.872 52.121 1.00 0.00 TIP3 O +ATOM 44260 H1 TIP3 6665 -2.743 17.545 52.704 1.00 0.00 TIP3 H +ATOM 44261 H2 TIP3 6665 -2.560 18.419 51.506 1.00 0.00 TIP3 H +ATOM 44262 OH2 TIP3 6666 0.154 31.048 56.201 1.00 0.00 TIP3 O +ATOM 44263 H1 TIP3 6666 -0.706 31.091 55.764 1.00 0.00 TIP3 H +ATOM 44264 H2 TIP3 6666 -0.073 30.888 57.122 1.00 0.00 TIP3 H +ATOM 44265 OH2 TIP3 6667 3.039 32.055 52.519 1.00 0.00 TIP3 O +ATOM 44266 H1 TIP3 6667 2.820 32.966 52.270 1.00 0.00 TIP3 H +ATOM 44267 H2 TIP3 6667 3.974 32.064 52.216 1.00 0.00 TIP3 H +ATOM 44268 OH2 TIP3 6668 7.394 33.331 55.396 1.00 0.00 TIP3 O +ATOM 44269 H1 TIP3 6668 7.502 33.235 56.369 1.00 0.00 TIP3 H +ATOM 44270 H2 TIP3 6668 8.246 33.786 55.163 1.00 0.00 TIP3 H +ATOM 44271 OH2 TIP3 6669 9.630 34.669 54.775 1.00 0.00 TIP3 O +ATOM 44272 H1 TIP3 6669 10.424 34.214 54.465 1.00 0.00 TIP3 H +ATOM 44273 H2 TIP3 6669 10.012 35.161 55.534 1.00 0.00 TIP3 H +ATOM 44274 OH2 TIP3 6670 14.346 17.306 53.920 1.00 0.00 TIP3 O +ATOM 44275 H1 TIP3 6670 13.710 17.596 53.269 1.00 0.00 TIP3 H +ATOM 44276 H2 TIP3 6670 14.901 16.638 53.445 1.00 0.00 TIP3 H +ATOM 44277 OH2 TIP3 6671 0.706 35.432 52.621 1.00 0.00 TIP3 O +ATOM 44278 H1 TIP3 6671 0.064 36.071 52.265 1.00 0.00 TIP3 H +ATOM 44279 H2 TIP3 6671 0.467 35.346 53.565 1.00 0.00 TIP3 H +ATOM 44280 OH2 TIP3 6672 2.947 34.698 51.510 1.00 0.00 TIP3 O +ATOM 44281 H1 TIP3 6672 2.166 35.018 52.014 1.00 0.00 TIP3 H +ATOM 44282 H2 TIP3 6672 2.924 35.341 50.784 1.00 0.00 TIP3 H +ATOM 44283 OH2 TIP3 6673 7.659 34.749 50.738 1.00 0.00 TIP3 O +ATOM 44284 H1 TIP3 6673 7.162 35.319 50.144 1.00 0.00 TIP3 H +ATOM 44285 H2 TIP3 6673 7.791 35.338 51.524 1.00 0.00 TIP3 H +ATOM 44286 OH2 TIP3 6674 9.886 33.491 51.881 1.00 0.00 TIP3 O +ATOM 44287 H1 TIP3 6674 9.092 33.809 51.410 1.00 0.00 TIP3 H +ATOM 44288 H2 TIP3 6674 10.435 34.288 51.757 1.00 0.00 TIP3 H +ATOM 44289 OH2 TIP3 6675 12.489 35.109 52.001 1.00 0.00 TIP3 O +ATOM 44290 H1 TIP3 6675 12.489 36.074 51.802 1.00 0.00 TIP3 H +ATOM 44291 H2 TIP3 6675 12.708 34.756 51.117 1.00 0.00 TIP3 H +ATOM 44292 OH2 TIP3 6676 -0.001 33.885 49.541 1.00 0.00 TIP3 O +ATOM 44293 H1 TIP3 6676 -0.035 33.213 50.234 1.00 0.00 TIP3 H +ATOM 44294 H2 TIP3 6676 0.763 33.546 49.010 1.00 0.00 TIP3 H +ATOM 44295 OH2 TIP3 6677 1.990 32.632 48.161 1.00 0.00 TIP3 O +ATOM 44296 H1 TIP3 6677 1.873 31.682 48.347 1.00 0.00 TIP3 H +ATOM 44297 H2 TIP3 6677 2.888 32.762 48.523 1.00 0.00 TIP3 H +ATOM 44298 OH2 TIP3 6678 4.662 33.113 48.972 1.00 0.00 TIP3 O +ATOM 44299 H1 TIP3 6678 4.755 32.171 48.726 1.00 0.00 TIP3 H +ATOM 44300 H2 TIP3 6678 4.644 33.023 49.944 1.00 0.00 TIP3 H +ATOM 44301 OH2 TIP3 6679 8.054 18.739 48.117 1.00 0.00 TIP3 O +ATOM 44302 H1 TIP3 6679 7.383 18.104 48.422 1.00 0.00 TIP3 H +ATOM 44303 H2 TIP3 6679 8.616 18.187 47.560 1.00 0.00 TIP3 H +ATOM 44304 OH2 TIP3 6680 13.221 16.815 48.175 1.00 0.00 TIP3 O +ATOM 44305 H1 TIP3 6680 13.810 17.402 47.666 1.00 0.00 TIP3 H +ATOM 44306 H2 TIP3 6680 12.330 17.143 47.954 1.00 0.00 TIP3 H +ATOM 44307 OH2 TIP3 6681 14.850 18.092 46.336 1.00 0.00 TIP3 O +ATOM 44308 H1 TIP3 6681 15.547 17.425 46.139 1.00 0.00 TIP3 H +ATOM 44309 H2 TIP3 6681 15.399 18.861 46.629 1.00 0.00 TIP3 H +ATOM 44310 OH2 TIP3 6682 0.732 17.204 45.849 1.00 0.00 TIP3 O +ATOM 44311 H1 TIP3 6682 -0.017 16.986 45.271 1.00 0.00 TIP3 H +ATOM 44312 H2 TIP3 6682 1.118 16.302 45.908 1.00 0.00 TIP3 H +ATOM 44313 OH2 TIP3 6683 -0.778 17.141 41.705 1.00 0.00 TIP3 O +ATOM 44314 H1 TIP3 6683 -0.297 17.768 41.137 1.00 0.00 TIP3 H +ATOM 44315 H2 TIP3 6683 -1.384 17.719 42.180 1.00 0.00 TIP3 H +ATOM 44316 OH2 TIP3 6684 4.857 17.285 45.773 1.00 0.00 TIP3 O +ATOM 44317 H1 TIP3 6684 5.762 17.627 45.650 1.00 0.00 TIP3 H +ATOM 44318 H2 TIP3 6684 4.864 17.057 46.702 1.00 0.00 TIP3 H +ATOM 44319 OH2 TIP3 6685 10.596 17.351 47.350 1.00 0.00 TIP3 O +ATOM 44320 H1 TIP3 6685 10.586 17.412 46.386 1.00 0.00 TIP3 H +ATOM 44321 H2 TIP3 6685 10.249 16.439 47.503 1.00 0.00 TIP3 H +ATOM 44322 OH2 TIP3 6686 11.882 17.345 43.086 1.00 0.00 TIP3 O +ATOM 44323 H1 TIP3 6686 11.095 17.900 42.922 1.00 0.00 TIP3 H +ATOM 44324 H2 TIP3 6686 11.469 16.485 43.370 1.00 0.00 TIP3 H +ATOM 44325 OH2 TIP3 6687 -0.870 33.079 42.767 1.00 0.00 TIP3 O +ATOM 44326 H1 TIP3 6687 -1.591 33.012 42.111 1.00 0.00 TIP3 H +ATOM 44327 H2 TIP3 6687 -0.873 34.041 42.882 1.00 0.00 TIP3 H +ATOM 44328 OH2 TIP3 6688 1.009 19.098 40.162 1.00 0.00 TIP3 O +ATOM 44329 H1 TIP3 6688 1.543 18.421 39.728 1.00 0.00 TIP3 H +ATOM 44330 H2 TIP3 6688 1.639 19.398 40.850 1.00 0.00 TIP3 H +ATOM 44331 OH2 TIP3 6689 6.009 19.286 42.614 1.00 0.00 TIP3 O +ATOM 44332 H1 TIP3 6689 6.314 18.731 43.356 1.00 0.00 TIP3 H +ATOM 44333 H2 TIP3 6689 6.155 20.165 43.022 1.00 0.00 TIP3 H +ATOM 44334 OH2 TIP3 6690 8.012 34.412 41.065 1.00 0.00 TIP3 O +ATOM 44335 H1 TIP3 6690 8.949 34.543 40.833 1.00 0.00 TIP3 H +ATOM 44336 H2 TIP3 6690 7.770 33.841 40.301 1.00 0.00 TIP3 H +ATOM 44337 OH2 TIP3 6691 14.660 33.857 43.797 1.00 0.00 TIP3 O +ATOM 44338 H1 TIP3 6691 14.471 33.073 43.226 1.00 0.00 TIP3 H +ATOM 44339 H2 TIP3 6691 14.626 34.599 43.151 1.00 0.00 TIP3 H +ATOM 44340 OH2 TIP3 6692 0.318 17.896 55.413 1.00 0.00 TIP3 O +ATOM 44341 H1 TIP3 6692 -0.119 17.102 55.779 1.00 0.00 TIP3 H +ATOM 44342 H2 TIP3 6692 1.202 17.847 55.844 1.00 0.00 TIP3 H +ATOM 44343 OH2 TIP3 6693 2.300 17.316 57.118 1.00 0.00 TIP3 O +ATOM 44344 H1 TIP3 6693 3.183 16.974 56.871 1.00 0.00 TIP3 H +ATOM 44345 H2 TIP3 6693 1.924 16.506 57.506 1.00 0.00 TIP3 H +ATOM 44346 OH2 TIP3 6694 0.886 34.072 39.668 1.00 0.00 TIP3 O +ATOM 44347 H1 TIP3 6694 0.630 34.305 40.571 1.00 0.00 TIP3 H +ATOM 44348 H2 TIP3 6694 1.661 33.497 39.813 1.00 0.00 TIP3 H +ATOM 44349 OH2 TIP3 6695 10.772 16.652 57.337 1.00 0.00 TIP3 O +ATOM 44350 H1 TIP3 6695 10.837 15.953 58.011 1.00 0.00 TIP3 H +ATOM 44351 H2 TIP3 6695 11.631 16.528 56.865 1.00 0.00 TIP3 H +ATOM 44352 OH2 TIP3 6696 13.932 32.645 55.813 1.00 0.00 TIP3 O +ATOM 44353 H1 TIP3 6696 13.133 32.518 55.257 1.00 0.00 TIP3 H +ATOM 44354 H2 TIP3 6696 13.807 33.586 56.050 1.00 0.00 TIP3 H +ATOM 44355 OH2 TIP3 6697 28.462 26.522 45.740 1.00 0.00 TIP3 O +ATOM 44356 H1 TIP3 6697 28.356 27.494 45.843 1.00 0.00 TIP3 H +ATOM 44357 H2 TIP3 6697 27.638 26.280 45.281 1.00 0.00 TIP3 H +ATOM 44358 OH2 TIP3 6698 27.849 25.635 49.438 1.00 0.00 TIP3 O +ATOM 44359 H1 TIP3 6698 27.290 25.193 50.075 1.00 0.00 TIP3 H +ATOM 44360 H2 TIP3 6698 27.151 25.650 48.744 1.00 0.00 TIP3 H +ATOM 44361 OH2 TIP3 6699 19.583 25.443 50.836 1.00 0.00 TIP3 O +ATOM 44362 H1 TIP3 6699 19.581 24.787 51.563 1.00 0.00 TIP3 H +ATOM 44363 H2 TIP3 6699 20.346 25.993 51.094 1.00 0.00 TIP3 H +ATOM 44364 OH2 TIP3 6700 30.863 28.699 47.628 1.00 0.00 TIP3 O +ATOM 44365 H1 TIP3 6700 30.468 27.978 48.131 1.00 0.00 TIP3 H +ATOM 44366 H2 TIP3 6700 30.927 29.402 48.301 1.00 0.00 TIP3 H +ATOM 44367 OH2 TIP3 6701 20.516 29.839 49.240 1.00 0.00 TIP3 O +ATOM 44368 H1 TIP3 6701 20.339 28.885 49.193 1.00 0.00 TIP3 H +ATOM 44369 H2 TIP3 6701 21.483 29.781 49.396 1.00 0.00 TIP3 H +ATOM 44370 OH2 TIP3 6702 17.129 23.403 44.849 1.00 0.00 TIP3 O +ATOM 44371 H1 TIP3 6702 16.725 24.283 44.782 1.00 0.00 TIP3 H +ATOM 44372 H2 TIP3 6702 16.581 22.896 44.240 1.00 0.00 TIP3 H +ATOM 44373 OH2 TIP3 6703 17.921 25.729 47.081 1.00 0.00 TIP3 O +ATOM 44374 H1 TIP3 6703 18.118 24.841 47.454 1.00 0.00 TIP3 H +ATOM 44375 H2 TIP3 6703 18.498 25.716 46.305 1.00 0.00 TIP3 H +ATOM 44376 OH2 TIP3 6704 27.950 33.822 47.846 1.00 0.00 TIP3 O +ATOM 44377 H1 TIP3 6704 28.667 33.212 47.570 1.00 0.00 TIP3 H +ATOM 44378 H2 TIP3 6704 27.786 33.522 48.735 1.00 0.00 TIP3 H +ATOM 44379 OH2 TIP3 6705 25.653 28.350 49.893 1.00 0.00 TIP3 O +ATOM 44380 H1 TIP3 6705 25.748 27.615 49.227 1.00 0.00 TIP3 H +ATOM 44381 H2 TIP3 6705 26.542 28.337 50.282 1.00 0.00 TIP3 H +ATOM 44382 OH2 TIP3 6706 34.174 19.836 50.492 1.00 0.00 TIP3 O +ATOM 44383 H1 TIP3 6706 34.348 20.402 51.273 1.00 0.00 TIP3 H +ATOM 44384 H2 TIP3 6706 34.790 20.228 49.858 1.00 0.00 TIP3 H +ATOM 44385 OH2 TIP3 6707 28.786 22.573 50.097 1.00 0.00 TIP3 O +ATOM 44386 H1 TIP3 6707 28.945 21.612 50.128 1.00 0.00 TIP3 H +ATOM 44387 H2 TIP3 6707 28.721 22.717 49.130 1.00 0.00 TIP3 H +ATOM 44388 OH2 TIP3 6708 21.814 20.773 47.364 1.00 0.00 TIP3 O +ATOM 44389 H1 TIP3 6708 22.030 21.541 46.792 1.00 0.00 TIP3 H +ATOM 44390 H2 TIP3 6708 21.531 20.127 46.676 1.00 0.00 TIP3 H +ATOM 44391 OH2 TIP3 6709 29.610 20.780 45.743 1.00 0.00 TIP3 O +ATOM 44392 H1 TIP3 6709 30.259 20.459 46.405 1.00 0.00 TIP3 H +ATOM 44393 H2 TIP3 6709 30.167 21.350 45.190 1.00 0.00 TIP3 H +ATOM 44394 OH2 TIP3 6710 18.511 23.199 48.078 1.00 0.00 TIP3 O +ATOM 44395 H1 TIP3 6710 19.148 22.623 48.525 1.00 0.00 TIP3 H +ATOM 44396 H2 TIP3 6710 18.616 22.854 47.173 1.00 0.00 TIP3 H +ATOM 44397 OH2 TIP3 6711 23.004 24.502 47.249 1.00 0.00 TIP3 O +ATOM 44398 H1 TIP3 6711 23.940 24.429 47.583 1.00 0.00 TIP3 H +ATOM 44399 H2 TIP3 6711 22.924 23.721 46.672 1.00 0.00 TIP3 H +ATOM 44400 OH2 TIP3 6712 34.613 21.237 52.785 1.00 0.00 TIP3 O +ATOM 44401 H1 TIP3 6712 34.011 22.007 52.662 1.00 0.00 TIP3 H +ATOM 44402 H2 TIP3 6712 34.653 21.180 53.751 1.00 0.00 TIP3 H +ATOM 44403 OH2 TIP3 6713 20.875 19.808 51.428 1.00 0.00 TIP3 O +ATOM 44404 H1 TIP3 6713 20.480 20.103 50.576 1.00 0.00 TIP3 H +ATOM 44405 H2 TIP3 6713 20.092 19.741 52.023 1.00 0.00 TIP3 H +ATOM 44406 OH2 TIP3 6714 28.088 29.107 44.888 1.00 0.00 TIP3 O +ATOM 44407 H1 TIP3 6714 27.853 28.840 43.986 1.00 0.00 TIP3 H +ATOM 44408 H2 TIP3 6714 27.781 30.039 44.936 1.00 0.00 TIP3 H +ATOM 44409 OH2 TIP3 6715 23.330 27.378 51.613 1.00 0.00 TIP3 O +ATOM 44410 H1 TIP3 6715 22.594 27.998 51.803 1.00 0.00 TIP3 H +ATOM 44411 H2 TIP3 6715 23.972 27.933 51.135 1.00 0.00 TIP3 H +ATOM 44412 OH2 TIP3 6716 31.435 20.159 47.731 1.00 0.00 TIP3 O +ATOM 44413 H1 TIP3 6716 31.213 19.380 48.247 1.00 0.00 TIP3 H +ATOM 44414 H2 TIP3 6716 32.100 20.578 48.300 1.00 0.00 TIP3 H +ATOM 44415 OH2 TIP3 6717 20.399 21.468 49.416 1.00 0.00 TIP3 O +ATOM 44416 H1 TIP3 6717 21.023 22.204 49.516 1.00 0.00 TIP3 H +ATOM 44417 H2 TIP3 6717 20.840 21.032 48.631 1.00 0.00 TIP3 H +ATOM 44418 OH2 TIP3 6718 21.777 29.289 52.414 1.00 0.00 TIP3 O +ATOM 44419 H1 TIP3 6718 21.720 30.221 52.125 1.00 0.00 TIP3 H +ATOM 44420 H2 TIP3 6718 20.919 29.187 52.900 1.00 0.00 TIP3 H +ATOM 44421 OH2 TIP3 6719 17.837 28.859 43.215 1.00 0.00 TIP3 O +ATOM 44422 H1 TIP3 6719 17.600 29.215 42.336 1.00 0.00 TIP3 H +ATOM 44423 H2 TIP3 6719 17.919 29.693 43.712 1.00 0.00 TIP3 H +ATOM 44424 OH2 TIP3 6720 31.422 30.551 49.964 1.00 0.00 TIP3 O +ATOM 44425 H1 TIP3 6720 30.455 30.677 50.088 1.00 0.00 TIP3 H +ATOM 44426 H2 TIP3 6720 31.697 31.458 49.735 1.00 0.00 TIP3 H +ATOM 44427 OH2 TIP3 6721 31.768 18.852 51.391 1.00 0.00 TIP3 O +ATOM 44428 H1 TIP3 6721 31.036 19.465 51.224 1.00 0.00 TIP3 H +ATOM 44429 H2 TIP3 6721 32.504 19.255 50.881 1.00 0.00 TIP3 H +ATOM 44430 OH2 TIP3 6722 24.729 17.095 48.502 1.00 0.00 TIP3 O +ATOM 44431 H1 TIP3 6722 24.628 16.142 48.690 1.00 0.00 TIP3 H +ATOM 44432 H2 TIP3 6722 23.921 17.319 49.025 1.00 0.00 TIP3 H +ATOM 44433 OH2 TIP3 6723 29.669 32.335 46.547 1.00 0.00 TIP3 O +ATOM 44434 H1 TIP3 6723 30.109 31.622 46.038 1.00 0.00 TIP3 H +ATOM 44435 H2 TIP3 6723 30.205 33.092 46.221 1.00 0.00 TIP3 H +ATOM 44436 OH2 TIP3 6724 30.939 30.256 45.081 1.00 0.00 TIP3 O +ATOM 44437 H1 TIP3 6724 30.609 29.576 44.472 1.00 0.00 TIP3 H +ATOM 44438 H2 TIP3 6724 30.957 29.761 45.919 1.00 0.00 TIP3 H +ATOM 44439 OH2 TIP3 6725 32.476 28.863 53.572 1.00 0.00 TIP3 O +ATOM 44440 H1 TIP3 6725 32.624 28.170 52.885 1.00 0.00 TIP3 H +ATOM 44441 H2 TIP3 6725 32.743 29.676 53.098 1.00 0.00 TIP3 H +ATOM 44442 OH2 TIP3 6726 27.009 25.761 43.381 1.00 0.00 TIP3 O +ATOM 44443 H1 TIP3 6726 26.340 26.365 43.000 1.00 0.00 TIP3 H +ATOM 44444 H2 TIP3 6726 27.734 25.834 42.730 1.00 0.00 TIP3 H +ATOM 44445 OH2 TIP3 6727 27.133 24.322 40.317 1.00 0.00 TIP3 O +ATOM 44446 H1 TIP3 6727 27.818 24.361 41.003 1.00 0.00 TIP3 H +ATOM 44447 H2 TIP3 6727 27.447 23.553 39.825 1.00 0.00 TIP3 H +ATOM 44448 OH2 TIP3 6728 34.428 25.200 51.596 1.00 0.00 TIP3 O +ATOM 44449 H1 TIP3 6728 33.762 25.919 51.628 1.00 0.00 TIP3 H +ATOM 44450 H2 TIP3 6728 34.950 25.470 50.820 1.00 0.00 TIP3 H +ATOM 44451 OH2 TIP3 6729 30.534 25.918 44.240 1.00 0.00 TIP3 O +ATOM 44452 H1 TIP3 6729 29.780 26.176 44.832 1.00 0.00 TIP3 H +ATOM 44453 H2 TIP3 6729 31.006 25.277 44.800 1.00 0.00 TIP3 H +ATOM 44454 OH2 TIP3 6730 30.646 24.295 53.145 1.00 0.00 TIP3 O +ATOM 44455 H1 TIP3 6730 30.467 24.855 53.914 1.00 0.00 TIP3 H +ATOM 44456 H2 TIP3 6730 29.867 24.455 52.579 1.00 0.00 TIP3 H +ATOM 44457 OH2 TIP3 6731 22.004 26.663 46.153 1.00 0.00 TIP3 O +ATOM 44458 H1 TIP3 6731 21.778 26.214 45.308 1.00 0.00 TIP3 H +ATOM 44459 H2 TIP3 6731 22.619 25.978 46.531 1.00 0.00 TIP3 H +ATOM 44460 OH2 TIP3 6732 23.389 29.910 48.858 1.00 0.00 TIP3 O +ATOM 44461 H1 TIP3 6732 23.471 29.449 48.013 1.00 0.00 TIP3 H +ATOM 44462 H2 TIP3 6732 24.203 29.601 49.310 1.00 0.00 TIP3 H +ATOM 44463 OH2 TIP3 6733 22.389 25.415 49.932 1.00 0.00 TIP3 O +ATOM 44464 H1 TIP3 6733 22.935 25.403 49.097 1.00 0.00 TIP3 H +ATOM 44465 H2 TIP3 6733 22.913 26.071 50.434 1.00 0.00 TIP3 H +ATOM 44466 OH2 TIP3 6734 28.857 30.926 50.552 1.00 0.00 TIP3 O +ATOM 44467 H1 TIP3 6734 28.553 31.608 51.170 1.00 0.00 TIP3 H +ATOM 44468 H2 TIP3 6734 28.569 30.089 50.983 1.00 0.00 TIP3 H +ATOM 44469 OH2 TIP3 6735 23.360 29.744 54.550 1.00 0.00 TIP3 O +ATOM 44470 H1 TIP3 6735 22.927 30.488 55.022 1.00 0.00 TIP3 H +ATOM 44471 H2 TIP3 6735 22.728 29.591 53.803 1.00 0.00 TIP3 H +ATOM 44472 OH2 TIP3 6736 29.368 25.200 41.901 1.00 0.00 TIP3 O +ATOM 44473 H1 TIP3 6736 29.920 25.351 42.708 1.00 0.00 TIP3 H +ATOM 44474 H2 TIP3 6736 29.855 25.673 41.188 1.00 0.00 TIP3 H +ATOM 44475 OH2 TIP3 6737 20.344 25.891 53.685 1.00 0.00 TIP3 O +ATOM 44476 H1 TIP3 6737 20.400 26.591 54.369 1.00 0.00 TIP3 H +ATOM 44477 H2 TIP3 6737 19.397 26.006 53.498 1.00 0.00 TIP3 H +ATOM 44478 OH2 TIP3 6738 27.085 31.880 45.381 1.00 0.00 TIP3 O +ATOM 44479 H1 TIP3 6738 27.513 32.212 46.183 1.00 0.00 TIP3 H +ATOM 44480 H2 TIP3 6738 26.516 32.618 45.124 1.00 0.00 TIP3 H +ATOM 44481 OH2 TIP3 6739 21.625 31.815 55.276 1.00 0.00 TIP3 O +ATOM 44482 H1 TIP3 6739 21.540 31.783 54.307 1.00 0.00 TIP3 H +ATOM 44483 H2 TIP3 6739 20.694 31.683 55.547 1.00 0.00 TIP3 H +ATOM 44484 OH2 TIP3 6740 33.092 16.884 41.893 1.00 0.00 TIP3 O +ATOM 44485 H1 TIP3 6740 32.120 16.939 42.011 1.00 0.00 TIP3 H +ATOM 44486 H2 TIP3 6740 33.264 17.708 41.401 1.00 0.00 TIP3 H +ATOM 44487 OH2 TIP3 6741 20.981 25.612 43.862 1.00 0.00 TIP3 O +ATOM 44488 H1 TIP3 6741 20.771 26.385 43.288 1.00 0.00 TIP3 H +ATOM 44489 H2 TIP3 6741 20.439 24.910 43.481 1.00 0.00 TIP3 H +ATOM 44490 OH2 TIP3 6742 34.207 31.229 40.188 1.00 0.00 TIP3 O +ATOM 44491 H1 TIP3 6742 34.370 32.178 40.368 1.00 0.00 TIP3 H +ATOM 44492 H2 TIP3 6742 35.130 30.906 40.202 1.00 0.00 TIP3 H +ATOM 44493 OH2 TIP3 6743 17.170 28.064 52.706 1.00 0.00 TIP3 O +ATOM 44494 H1 TIP3 6743 16.698 27.968 51.865 1.00 0.00 TIP3 H +ATOM 44495 H2 TIP3 6743 17.265 27.120 52.939 1.00 0.00 TIP3 H +ATOM 44496 OH2 TIP3 6744 17.007 30.786 49.392 1.00 0.00 TIP3 O +ATOM 44497 H1 TIP3 6744 17.960 30.795 49.546 1.00 0.00 TIP3 H +ATOM 44498 H2 TIP3 6744 16.752 31.574 49.912 1.00 0.00 TIP3 H +ATOM 44499 OH2 TIP3 6745 35.146 31.470 55.184 1.00 0.00 TIP3 O +ATOM 44500 H1 TIP3 6745 35.016 30.517 55.161 1.00 0.00 TIP3 H +ATOM 44501 H2 TIP3 6745 34.282 31.770 55.536 1.00 0.00 TIP3 H +ATOM 44502 OH2 TIP3 6746 26.118 30.993 54.071 1.00 0.00 TIP3 O +ATOM 44503 H1 TIP3 6746 26.178 31.875 54.508 1.00 0.00 TIP3 H +ATOM 44504 H2 TIP3 6746 25.182 30.756 54.214 1.00 0.00 TIP3 H +ATOM 44505 OH2 TIP3 6747 26.535 34.766 43.816 1.00 0.00 TIP3 O +ATOM 44506 H1 TIP3 6747 26.468 34.729 42.845 1.00 0.00 TIP3 H +ATOM 44507 H2 TIP3 6747 26.558 35.729 43.998 1.00 0.00 TIP3 H +ATOM 44508 OH2 TIP3 6748 20.241 33.586 45.631 1.00 0.00 TIP3 O +ATOM 44509 H1 TIP3 6748 20.343 33.275 46.554 1.00 0.00 TIP3 H +ATOM 44510 H2 TIP3 6748 19.340 33.301 45.418 1.00 0.00 TIP3 H +ATOM 44511 OH2 TIP3 6749 29.575 33.982 40.749 1.00 0.00 TIP3 O +ATOM 44512 H1 TIP3 6749 30.099 33.244 40.365 1.00 0.00 TIP3 H +ATOM 44513 H2 TIP3 6749 29.665 33.829 41.721 1.00 0.00 TIP3 H +ATOM 44514 OH2 TIP3 6750 29.288 33.870 43.527 1.00 0.00 TIP3 O +ATOM 44515 H1 TIP3 6750 28.345 34.016 43.733 1.00 0.00 TIP3 H +ATOM 44516 H2 TIP3 6750 29.534 33.199 44.175 1.00 0.00 TIP3 H +ATOM 44517 OH2 TIP3 6751 32.445 22.957 55.565 1.00 0.00 TIP3 O +ATOM 44518 H1 TIP3 6751 31.784 23.418 55.013 1.00 0.00 TIP3 H +ATOM 44519 H2 TIP3 6751 32.240 22.044 55.335 1.00 0.00 TIP3 H +ATOM 44520 OH2 TIP3 6752 19.478 29.321 53.630 1.00 0.00 TIP3 O +ATOM 44521 H1 TIP3 6752 19.655 29.015 54.542 1.00 0.00 TIP3 H +ATOM 44522 H2 TIP3 6752 18.592 28.955 53.429 1.00 0.00 TIP3 H +ATOM 44523 OH2 TIP3 6753 22.132 18.033 49.499 1.00 0.00 TIP3 O +ATOM 44524 H1 TIP3 6753 21.282 17.695 49.149 1.00 0.00 TIP3 H +ATOM 44525 H2 TIP3 6753 21.878 18.707 50.119 1.00 0.00 TIP3 H +ATOM 44526 OH2 TIP3 6754 26.768 17.522 52.947 1.00 0.00 TIP3 O +ATOM 44527 H1 TIP3 6754 27.142 17.049 53.708 1.00 0.00 TIP3 H +ATOM 44528 H2 TIP3 6754 25.794 17.448 53.087 1.00 0.00 TIP3 H +ATOM 44529 OH2 TIP3 6755 30.010 21.315 53.627 1.00 0.00 TIP3 O +ATOM 44530 H1 TIP3 6755 29.574 21.126 54.499 1.00 0.00 TIP3 H +ATOM 44531 H2 TIP3 6755 29.970 22.287 53.657 1.00 0.00 TIP3 H +ATOM 44532 OH2 TIP3 6756 30.838 26.226 39.831 1.00 0.00 TIP3 O +ATOM 44533 H1 TIP3 6756 30.738 25.993 38.880 1.00 0.00 TIP3 H +ATOM 44534 H2 TIP3 6756 31.695 26.672 39.794 1.00 0.00 TIP3 H +ATOM 44535 OH2 TIP3 6757 26.371 20.147 40.254 1.00 0.00 TIP3 O +ATOM 44536 H1 TIP3 6757 26.121 20.022 41.182 1.00 0.00 TIP3 H +ATOM 44537 H2 TIP3 6757 26.126 19.264 39.914 1.00 0.00 TIP3 H +ATOM 44538 OH2 TIP3 6758 22.307 22.924 50.662 1.00 0.00 TIP3 O +ATOM 44539 H1 TIP3 6758 21.362 22.840 50.807 1.00 0.00 TIP3 H +ATOM 44540 H2 TIP3 6758 22.313 23.810 50.210 1.00 0.00 TIP3 H +ATOM 44541 OH2 TIP3 6759 22.146 22.676 45.623 1.00 0.00 TIP3 O +ATOM 44542 H1 TIP3 6759 21.179 22.640 45.490 1.00 0.00 TIP3 H +ATOM 44543 H2 TIP3 6759 22.519 22.571 44.728 1.00 0.00 TIP3 H +ATOM 44544 OH2 TIP3 6760 27.710 23.417 44.409 1.00 0.00 TIP3 O +ATOM 44545 H1 TIP3 6760 27.339 24.278 44.104 1.00 0.00 TIP3 H +ATOM 44546 H2 TIP3 6760 28.411 23.235 43.760 1.00 0.00 TIP3 H +ATOM 44547 OH2 TIP3 6761 26.384 23.829 55.939 1.00 0.00 TIP3 O +ATOM 44548 H1 TIP3 6761 26.108 22.910 56.215 1.00 0.00 TIP3 H +ATOM 44549 H2 TIP3 6761 27.356 23.715 56.185 1.00 0.00 TIP3 H +ATOM 44550 OH2 TIP3 6762 28.825 22.952 47.321 1.00 0.00 TIP3 O +ATOM 44551 H1 TIP3 6762 28.416 23.532 46.655 1.00 0.00 TIP3 H +ATOM 44552 H2 TIP3 6762 28.839 22.108 46.832 1.00 0.00 TIP3 H +ATOM 44553 OH2 TIP3 6763 19.558 23.160 52.525 1.00 0.00 TIP3 O +ATOM 44554 H1 TIP3 6763 19.683 23.571 53.400 1.00 0.00 TIP3 H +ATOM 44555 H2 TIP3 6763 19.188 22.291 52.746 1.00 0.00 TIP3 H +ATOM 44556 OH2 TIP3 6764 23.137 20.475 39.355 1.00 0.00 TIP3 O +ATOM 44557 H1 TIP3 6764 22.695 20.069 40.135 1.00 0.00 TIP3 H +ATOM 44558 H2 TIP3 6764 22.386 20.931 38.953 1.00 0.00 TIP3 H +ATOM 44559 OH2 TIP3 6765 16.517 20.176 46.447 1.00 0.00 TIP3 O +ATOM 44560 H1 TIP3 6765 17.145 20.138 47.207 1.00 0.00 TIP3 H +ATOM 44561 H2 TIP3 6765 17.046 19.812 45.722 1.00 0.00 TIP3 H +ATOM 44562 OH2 TIP3 6766 17.696 20.868 41.847 1.00 0.00 TIP3 O +ATOM 44563 H1 TIP3 6766 18.339 21.401 41.320 1.00 0.00 TIP3 H +ATOM 44564 H2 TIP3 6766 17.099 21.607 42.085 1.00 0.00 TIP3 H +ATOM 44565 OH2 TIP3 6767 28.349 24.489 51.792 1.00 0.00 TIP3 O +ATOM 44566 H1 TIP3 6767 28.513 23.934 50.981 1.00 0.00 TIP3 H +ATOM 44567 H2 TIP3 6767 28.043 23.771 52.336 1.00 0.00 TIP3 H +ATOM 44568 OH2 TIP3 6768 24.766 20.553 46.741 1.00 0.00 TIP3 O +ATOM 44569 H1 TIP3 6768 23.826 20.504 46.988 1.00 0.00 TIP3 H +ATOM 44570 H2 TIP3 6768 25.196 20.264 47.557 1.00 0.00 TIP3 H +ATOM 44571 OH2 TIP3 6769 19.548 22.022 45.591 1.00 0.00 TIP3 O +ATOM 44572 H1 TIP3 6769 18.709 22.249 45.157 1.00 0.00 TIP3 H +ATOM 44573 H2 TIP3 6769 19.841 21.203 45.146 1.00 0.00 TIP3 H +ATOM 44574 OH2 TIP3 6770 23.173 22.136 43.206 1.00 0.00 TIP3 O +ATOM 44575 H1 TIP3 6770 24.137 22.225 43.305 1.00 0.00 TIP3 H +ATOM 44576 H2 TIP3 6770 22.917 22.775 42.512 1.00 0.00 TIP3 H +ATOM 44577 OH2 TIP3 6771 29.144 19.758 49.921 1.00 0.00 TIP3 O +ATOM 44578 H1 TIP3 6771 28.467 19.751 50.626 1.00 0.00 TIP3 H +ATOM 44579 H2 TIP3 6771 28.643 19.442 49.152 1.00 0.00 TIP3 H +ATOM 44580 OH2 TIP3 6772 22.000 23.385 40.850 1.00 0.00 TIP3 O +ATOM 44581 H1 TIP3 6772 21.414 22.842 40.264 1.00 0.00 TIP3 H +ATOM 44582 H2 TIP3 6772 22.756 23.505 40.264 1.00 0.00 TIP3 H +ATOM 44583 OH2 TIP3 6773 32.348 35.382 56.302 1.00 0.00 TIP3 O +ATOM 44584 H1 TIP3 6773 32.575 35.717 55.407 1.00 0.00 TIP3 H +ATOM 44585 H2 TIP3 6773 33.105 35.757 56.776 1.00 0.00 TIP3 H +ATOM 44586 OH2 TIP3 6774 20.019 27.854 55.858 1.00 0.00 TIP3 O +ATOM 44587 H1 TIP3 6774 20.734 28.107 56.466 1.00 0.00 TIP3 H +ATOM 44588 H2 TIP3 6774 19.253 27.874 56.473 1.00 0.00 TIP3 H +ATOM 44589 OH2 TIP3 6775 26.042 22.771 48.559 1.00 0.00 TIP3 O +ATOM 44590 H1 TIP3 6775 26.781 22.384 48.098 1.00 0.00 TIP3 H +ATOM 44591 H2 TIP3 6775 26.013 22.333 49.406 1.00 0.00 TIP3 H +ATOM 44592 OH2 TIP3 6776 20.983 19.395 44.976 1.00 0.00 TIP3 O +ATOM 44593 H1 TIP3 6776 20.738 18.458 45.106 1.00 0.00 TIP3 H +ATOM 44594 H2 TIP3 6776 21.812 19.287 44.488 1.00 0.00 TIP3 H +ATOM 44595 OH2 TIP3 6777 24.656 21.561 51.028 1.00 0.00 TIP3 O +ATOM 44596 H1 TIP3 6777 23.915 22.187 50.931 1.00 0.00 TIP3 H +ATOM 44597 H2 TIP3 6777 25.237 21.962 51.693 1.00 0.00 TIP3 H +ATOM 44598 OH2 TIP3 6778 25.246 27.791 42.747 1.00 0.00 TIP3 O +ATOM 44599 H1 TIP3 6778 24.446 27.359 42.373 1.00 0.00 TIP3 H +ATOM 44600 H2 TIP3 6778 24.980 27.946 43.679 1.00 0.00 TIP3 H +ATOM 44601 OH2 TIP3 6779 32.496 27.067 51.524 1.00 0.00 TIP3 O +ATOM 44602 H1 TIP3 6779 32.987 27.544 50.831 1.00 0.00 TIP3 H +ATOM 44603 H2 TIP3 6779 31.623 27.019 51.079 1.00 0.00 TIP3 H +ATOM 44604 OH2 TIP3 6780 29.015 21.177 40.477 1.00 0.00 TIP3 O +ATOM 44605 H1 TIP3 6780 28.168 20.784 40.759 1.00 0.00 TIP3 H +ATOM 44606 H2 TIP3 6780 29.369 21.532 41.315 1.00 0.00 TIP3 H +ATOM 44607 OH2 TIP3 6781 26.608 28.212 53.851 1.00 0.00 TIP3 O +ATOM 44608 H1 TIP3 6781 26.615 28.048 54.781 1.00 0.00 TIP3 H +ATOM 44609 H2 TIP3 6781 26.571 29.195 53.873 1.00 0.00 TIP3 H +ATOM 44610 OH2 TIP3 6782 29.786 22.600 42.545 1.00 0.00 TIP3 O +ATOM 44611 H1 TIP3 6782 30.670 22.405 42.924 1.00 0.00 TIP3 H +ATOM 44612 H2 TIP3 6782 29.934 23.370 41.970 1.00 0.00 TIP3 H +ATOM 44613 OH2 TIP3 6783 20.383 27.186 48.491 1.00 0.00 TIP3 O +ATOM 44614 H1 TIP3 6783 21.096 27.042 47.827 1.00 0.00 TIP3 H +ATOM 44615 H2 TIP3 6783 20.481 26.343 48.993 1.00 0.00 TIP3 H +ATOM 44616 OH2 TIP3 6784 27.319 29.274 41.754 1.00 0.00 TIP3 O +ATOM 44617 H1 TIP3 6784 26.974 30.126 42.095 1.00 0.00 TIP3 H +ATOM 44618 H2 TIP3 6784 26.593 28.654 41.985 1.00 0.00 TIP3 H +ATOM 44619 OH2 TIP3 6785 17.360 25.576 53.766 1.00 0.00 TIP3 O +ATOM 44620 H1 TIP3 6785 17.450 25.164 54.645 1.00 0.00 TIP3 H +ATOM 44621 H2 TIP3 6785 16.684 25.027 53.325 1.00 0.00 TIP3 H +ATOM 44622 OH2 TIP3 6786 24.096 24.978 55.992 1.00 0.00 TIP3 O +ATOM 44623 H1 TIP3 6786 23.782 24.649 55.130 1.00 0.00 TIP3 H +ATOM 44624 H2 TIP3 6786 24.954 24.508 56.092 1.00 0.00 TIP3 H +ATOM 44625 OH2 TIP3 6787 29.022 30.420 53.978 1.00 0.00 TIP3 O +ATOM 44626 H1 TIP3 6787 28.135 30.690 53.695 1.00 0.00 TIP3 H +ATOM 44627 H2 TIP3 6787 29.024 30.854 54.856 1.00 0.00 TIP3 H +ATOM 44628 OH2 TIP3 6788 34.750 22.670 42.251 1.00 0.00 TIP3 O +ATOM 44629 H1 TIP3 6788 34.104 22.400 41.563 1.00 0.00 TIP3 H +ATOM 44630 H2 TIP3 6788 34.741 23.633 42.057 1.00 0.00 TIP3 H +ATOM 44631 OH2 TIP3 6789 34.668 28.512 55.088 1.00 0.00 TIP3 O +ATOM 44632 H1 TIP3 6789 33.787 28.752 54.721 1.00 0.00 TIP3 H +ATOM 44633 H2 TIP3 6789 35.218 28.510 54.277 1.00 0.00 TIP3 H +ATOM 44634 OH2 TIP3 6790 32.943 31.481 42.669 1.00 0.00 TIP3 O +ATOM 44635 H1 TIP3 6790 32.629 30.649 43.038 1.00 0.00 TIP3 H +ATOM 44636 H2 TIP3 6790 33.331 31.246 41.809 1.00 0.00 TIP3 H +ATOM 44637 OH2 TIP3 6791 30.320 26.351 49.809 1.00 0.00 TIP3 O +ATOM 44638 H1 TIP3 6791 29.357 26.182 49.644 1.00 0.00 TIP3 H +ATOM 44639 H2 TIP3 6791 30.674 25.591 49.315 1.00 0.00 TIP3 H +ATOM 44640 OH2 TIP3 6792 22.681 30.672 45.939 1.00 0.00 TIP3 O +ATOM 44641 H1 TIP3 6792 23.239 31.446 45.724 1.00 0.00 TIP3 H +ATOM 44642 H2 TIP3 6792 21.863 30.938 45.507 1.00 0.00 TIP3 H +ATOM 44643 OH2 TIP3 6793 18.571 25.803 40.279 1.00 0.00 TIP3 O +ATOM 44644 H1 TIP3 6793 19.103 26.220 40.971 1.00 0.00 TIP3 H +ATOM 44645 H2 TIP3 6793 17.672 25.753 40.675 1.00 0.00 TIP3 H +ATOM 44646 OH2 TIP3 6794 24.099 28.357 45.336 1.00 0.00 TIP3 O +ATOM 44647 H1 TIP3 6794 23.797 29.266 45.509 1.00 0.00 TIP3 H +ATOM 44648 H2 TIP3 6794 23.467 27.826 45.854 1.00 0.00 TIP3 H +ATOM 44649 OH2 TIP3 6795 24.577 32.494 51.899 1.00 0.00 TIP3 O +ATOM 44650 H1 TIP3 6795 25.071 33.260 51.540 1.00 0.00 TIP3 H +ATOM 44651 H2 TIP3 6795 25.238 32.164 52.521 1.00 0.00 TIP3 H +ATOM 44652 OH2 TIP3 6796 22.839 33.291 44.913 1.00 0.00 TIP3 O +ATOM 44653 H1 TIP3 6796 21.878 33.442 45.083 1.00 0.00 TIP3 H +ATOM 44654 H2 TIP3 6796 23.199 34.150 45.214 1.00 0.00 TIP3 H +ATOM 44655 OH2 TIP3 6797 28.058 28.454 51.402 1.00 0.00 TIP3 O +ATOM 44656 H1 TIP3 6797 27.844 28.325 52.340 1.00 0.00 TIP3 H +ATOM 44657 H2 TIP3 6797 28.782 27.831 51.217 1.00 0.00 TIP3 H +ATOM 44658 OH2 TIP3 6798 30.497 29.618 40.532 1.00 0.00 TIP3 O +ATOM 44659 H1 TIP3 6798 30.776 29.120 41.327 1.00 0.00 TIP3 H +ATOM 44660 H2 TIP3 6798 29.547 29.418 40.580 1.00 0.00 TIP3 H +ATOM 44661 OH2 TIP3 6799 30.935 33.054 53.904 1.00 0.00 TIP3 O +ATOM 44662 H1 TIP3 6799 30.219 32.603 53.425 1.00 0.00 TIP3 H +ATOM 44663 H2 TIP3 6799 31.139 33.774 53.268 1.00 0.00 TIP3 H +ATOM 44664 OH2 TIP3 6800 34.848 33.882 40.761 1.00 0.00 TIP3 O +ATOM 44665 H1 TIP3 6800 35.569 34.535 40.591 1.00 0.00 TIP3 H +ATOM 44666 H2 TIP3 6800 34.173 34.523 41.078 1.00 0.00 TIP3 H +ATOM 44667 OH2 TIP3 6801 19.038 20.347 53.351 1.00 0.00 TIP3 O +ATOM 44668 H1 TIP3 6801 18.115 20.654 53.322 1.00 0.00 TIP3 H +ATOM 44669 H2 TIP3 6801 18.895 19.487 53.814 1.00 0.00 TIP3 H +ATOM 44670 OH2 TIP3 6802 31.227 28.223 42.779 1.00 0.00 TIP3 O +ATOM 44671 H1 TIP3 6802 30.984 27.427 43.297 1.00 0.00 TIP3 H +ATOM 44672 H2 TIP3 6802 32.188 28.237 42.926 1.00 0.00 TIP3 H +ATOM 44673 OH2 TIP3 6803 18.598 32.055 51.721 1.00 0.00 TIP3 O +ATOM 44674 H1 TIP3 6803 18.973 31.167 51.802 1.00 0.00 TIP3 H +ATOM 44675 H2 TIP3 6803 18.851 32.435 52.572 1.00 0.00 TIP3 H +ATOM 44676 OH2 TIP3 6804 24.614 30.670 39.054 1.00 0.00 TIP3 O +ATOM 44677 H1 TIP3 6804 24.669 29.920 38.438 1.00 0.00 TIP3 H +ATOM 44678 H2 TIP3 6804 24.105 30.248 39.780 1.00 0.00 TIP3 H +ATOM 44679 OH2 TIP3 6805 23.322 30.198 41.499 1.00 0.00 TIP3 O +ATOM 44680 H1 TIP3 6805 23.669 29.674 42.236 1.00 0.00 TIP3 H +ATOM 44681 H2 TIP3 6805 23.455 31.116 41.827 1.00 0.00 TIP3 H +ATOM 44682 OH2 TIP3 6806 19.955 27.445 42.055 1.00 0.00 TIP3 O +ATOM 44683 H1 TIP3 6806 19.163 27.861 42.443 1.00 0.00 TIP3 H +ATOM 44684 H2 TIP3 6806 20.401 28.203 41.633 1.00 0.00 TIP3 H +ATOM 44685 OH2 TIP3 6807 27.684 20.130 52.305 1.00 0.00 TIP3 O +ATOM 44686 H1 TIP3 6807 28.465 20.210 52.888 1.00 0.00 TIP3 H +ATOM 44687 H2 TIP3 6807 27.344 19.239 52.545 1.00 0.00 TIP3 H +ATOM 44688 OH2 TIP3 6808 28.326 19.844 43.463 1.00 0.00 TIP3 O +ATOM 44689 H1 TIP3 6808 28.725 19.928 42.581 1.00 0.00 TIP3 H +ATOM 44690 H2 TIP3 6808 29.074 20.060 44.028 1.00 0.00 TIP3 H +ATOM 44691 OH2 TIP3 6809 26.151 31.837 42.159 1.00 0.00 TIP3 O +ATOM 44692 H1 TIP3 6809 25.338 32.376 42.252 1.00 0.00 TIP3 H +ATOM 44693 H2 TIP3 6809 26.707 32.421 41.620 1.00 0.00 TIP3 H +ATOM 44694 OH2 TIP3 6810 25.683 21.431 44.214 1.00 0.00 TIP3 O +ATOM 44695 H1 TIP3 6810 26.459 22.030 44.260 1.00 0.00 TIP3 H +ATOM 44696 H2 TIP3 6810 25.411 21.311 45.149 1.00 0.00 TIP3 H +ATOM 44697 OH2 TIP3 6811 26.240 22.333 53.454 1.00 0.00 TIP3 O +ATOM 44698 H1 TIP3 6811 26.392 22.621 54.361 1.00 0.00 TIP3 H +ATOM 44699 H2 TIP3 6811 26.884 21.590 53.372 1.00 0.00 TIP3 H +ATOM 44700 OH2 TIP3 6812 26.612 18.482 45.113 1.00 0.00 TIP3 O +ATOM 44701 H1 TIP3 6812 26.203 19.136 45.704 1.00 0.00 TIP3 H +ATOM 44702 H2 TIP3 6812 27.253 19.052 44.610 1.00 0.00 TIP3 H +ATOM 44703 OH2 TIP3 6813 23.573 32.890 42.200 1.00 0.00 TIP3 O +ATOM 44704 H1 TIP3 6813 23.653 33.703 41.637 1.00 0.00 TIP3 H +ATOM 44705 H2 TIP3 6813 23.275 33.266 43.059 1.00 0.00 TIP3 H +ATOM 44706 OH2 TIP3 6814 22.247 19.598 41.779 1.00 0.00 TIP3 O +ATOM 44707 H1 TIP3 6814 22.142 20.492 42.155 1.00 0.00 TIP3 H +ATOM 44708 H2 TIP3 6814 23.149 19.375 42.086 1.00 0.00 TIP3 H +ATOM 44709 OH2 TIP3 6815 32.399 20.305 54.238 1.00 0.00 TIP3 O +ATOM 44710 H1 TIP3 6815 31.490 20.658 54.098 1.00 0.00 TIP3 H +ATOM 44711 H2 TIP3 6815 32.716 20.301 53.322 1.00 0.00 TIP3 H +ATOM 44712 OH2 TIP3 6816 31.084 24.111 48.205 1.00 0.00 TIP3 O +ATOM 44713 H1 TIP3 6816 30.216 23.708 47.975 1.00 0.00 TIP3 H +ATOM 44714 H2 TIP3 6816 31.529 23.431 48.757 1.00 0.00 TIP3 H +ATOM 44715 OH2 TIP3 6817 20.430 30.024 40.802 1.00 0.00 TIP3 O +ATOM 44716 H1 TIP3 6817 21.122 30.607 41.152 1.00 0.00 TIP3 H +ATOM 44717 H2 TIP3 6817 20.955 29.545 40.130 1.00 0.00 TIP3 H +ATOM 44718 OH2 TIP3 6818 17.914 23.248 40.536 1.00 0.00 TIP3 O +ATOM 44719 H1 TIP3 6818 18.750 23.710 40.357 1.00 0.00 TIP3 H +ATOM 44720 H2 TIP3 6818 18.028 22.563 39.868 1.00 0.00 TIP3 H +ATOM 44721 OH2 TIP3 6819 32.104 33.389 49.937 1.00 0.00 TIP3 O +ATOM 44722 H1 TIP3 6819 32.034 34.035 49.200 1.00 0.00 TIP3 H +ATOM 44723 H2 TIP3 6819 33.073 33.432 50.104 1.00 0.00 TIP3 H +ATOM 44724 OH2 TIP3 6820 19.457 17.562 48.751 1.00 0.00 TIP3 O +ATOM 44725 H1 TIP3 6820 19.524 17.447 47.772 1.00 0.00 TIP3 H +ATOM 44726 H2 TIP3 6820 19.243 16.641 49.009 1.00 0.00 TIP3 H +ATOM 44727 OH2 TIP3 6821 18.526 31.394 44.899 1.00 0.00 TIP3 O +ATOM 44728 H1 TIP3 6821 17.675 31.854 44.805 1.00 0.00 TIP3 H +ATOM 44729 H2 TIP3 6821 18.991 31.851 44.172 1.00 0.00 TIP3 H +ATOM 44730 OH2 TIP3 6822 17.744 34.041 56.100 1.00 0.00 TIP3 O +ATOM 44731 H1 TIP3 6822 18.353 33.892 56.847 1.00 0.00 TIP3 H +ATOM 44732 H2 TIP3 6822 17.358 33.156 55.967 1.00 0.00 TIP3 H +ATOM 44733 OH2 TIP3 6823 22.455 32.991 57.738 1.00 0.00 TIP3 O +ATOM 44734 H1 TIP3 6823 23.222 32.497 58.065 1.00 0.00 TIP3 H +ATOM 44735 H2 TIP3 6823 22.419 32.712 56.801 1.00 0.00 TIP3 H +ATOM 44736 OH2 TIP3 6824 26.607 32.520 39.166 1.00 0.00 TIP3 O +ATOM 44737 H1 TIP3 6824 25.896 31.861 39.337 1.00 0.00 TIP3 H +ATOM 44738 H2 TIP3 6824 27.313 31.912 38.898 1.00 0.00 TIP3 H +ATOM 44739 OH2 TIP3 6825 28.897 31.369 56.531 1.00 0.00 TIP3 O +ATOM 44740 H1 TIP3 6825 28.604 30.487 56.823 1.00 0.00 TIP3 H +ATOM 44741 H2 TIP3 6825 29.695 31.495 57.086 1.00 0.00 TIP3 H +ATOM 44742 OH2 TIP3 6826 31.125 32.208 39.326 1.00 0.00 TIP3 O +ATOM 44743 H1 TIP3 6826 31.444 31.452 39.848 1.00 0.00 TIP3 H +ATOM 44744 H2 TIP3 6826 31.893 32.454 38.787 1.00 0.00 TIP3 H +ATOM 44745 OH2 TIP3 6827 17.641 27.809 57.135 1.00 0.00 TIP3 O +ATOM 44746 H1 TIP3 6827 17.808 26.898 56.833 1.00 0.00 TIP3 H +ATOM 44747 H2 TIP3 6827 16.919 28.081 56.543 1.00 0.00 TIP3 H +ATOM 44748 OH2 TIP3 6828 22.023 28.204 39.115 1.00 0.00 TIP3 O +ATOM 44749 H1 TIP3 6828 22.161 27.463 39.722 1.00 0.00 TIP3 H +ATOM 44750 H2 TIP3 6828 22.791 28.083 38.525 1.00 0.00 TIP3 H +ATOM 44751 OH2 TIP3 6829 24.238 28.003 56.581 1.00 0.00 TIP3 O +ATOM 44752 H1 TIP3 6829 23.822 28.370 55.760 1.00 0.00 TIP3 H +ATOM 44753 H2 TIP3 6829 23.920 27.086 56.691 1.00 0.00 TIP3 H +ATOM 44754 OH2 TIP3 6830 27.469 29.319 38.920 1.00 0.00 TIP3 O +ATOM 44755 H1 TIP3 6830 27.197 29.367 39.853 1.00 0.00 TIP3 H +ATOM 44756 H2 TIP3 6830 27.297 28.364 38.752 1.00 0.00 TIP3 H +ATOM 44757 OH2 TIP3 6831 29.970 27.697 53.899 1.00 0.00 TIP3 O +ATOM 44758 H1 TIP3 6831 30.845 28.158 53.873 1.00 0.00 TIP3 H +ATOM 44759 H2 TIP3 6831 29.405 28.481 53.940 1.00 0.00 TIP3 H +ATOM 44760 OH2 TIP3 6832 18.659 25.025 56.517 1.00 0.00 TIP3 O +ATOM 44761 H1 TIP3 6832 18.987 24.125 56.473 1.00 0.00 TIP3 H +ATOM 44762 H2 TIP3 6832 18.411 25.093 57.451 1.00 0.00 TIP3 H +ATOM 44763 OH2 TIP3 6833 23.201 26.198 41.588 1.00 0.00 TIP3 O +ATOM 44764 H1 TIP3 6833 22.663 25.637 42.167 1.00 0.00 TIP3 H +ATOM 44765 H2 TIP3 6833 23.538 25.539 40.937 1.00 0.00 TIP3 H +ATOM 44766 OH2 TIP3 6834 22.566 24.138 53.918 1.00 0.00 TIP3 O +ATOM 44767 H1 TIP3 6834 21.876 24.789 54.199 1.00 0.00 TIP3 H +ATOM 44768 H2 TIP3 6834 22.880 24.586 53.104 1.00 0.00 TIP3 H +ATOM 44769 OH2 TIP3 6835 24.293 24.494 39.762 1.00 0.00 TIP3 O +ATOM 44770 H1 TIP3 6835 24.136 24.377 38.802 1.00 0.00 TIP3 H +ATOM 44771 H2 TIP3 6835 25.272 24.474 39.836 1.00 0.00 TIP3 H +ATOM 44772 OH2 TIP3 6836 27.702 26.582 57.387 1.00 0.00 TIP3 O +ATOM 44773 H1 TIP3 6836 28.666 26.563 57.217 1.00 0.00 TIP3 H +ATOM 44774 H2 TIP3 6836 27.586 25.776 57.942 1.00 0.00 TIP3 H +ATOM 44775 OH2 TIP3 6837 33.622 26.757 39.183 1.00 0.00 TIP3 O +ATOM 44776 H1 TIP3 6837 33.493 26.359 38.304 1.00 0.00 TIP3 H +ATOM 44777 H2 TIP3 6837 33.705 27.720 38.999 1.00 0.00 TIP3 H +ATOM 44778 OH2 TIP3 6838 22.951 21.362 54.984 1.00 0.00 TIP3 O +ATOM 44779 H1 TIP3 6838 23.147 20.676 54.308 1.00 0.00 TIP3 H +ATOM 44780 H2 TIP3 6838 23.023 22.217 54.535 1.00 0.00 TIP3 H +ATOM 44781 OH2 TIP3 6839 23.271 19.968 52.522 1.00 0.00 TIP3 O +ATOM 44782 H1 TIP3 6839 23.861 20.120 51.741 1.00 0.00 TIP3 H +ATOM 44783 H2 TIP3 6839 22.498 19.564 52.070 1.00 0.00 TIP3 H +ATOM 44784 OH2 TIP3 6840 24.510 25.400 52.610 1.00 0.00 TIP3 O +ATOM 44785 H1 TIP3 6840 25.022 25.177 51.816 1.00 0.00 TIP3 H +ATOM 44786 H2 TIP3 6840 24.086 26.235 52.271 1.00 0.00 TIP3 H +ATOM 44787 OH2 TIP3 6841 29.497 22.859 58.468 1.00 0.00 TIP3 O +ATOM 44788 H1 TIP3 6841 29.396 22.160 57.802 1.00 0.00 TIP3 H +ATOM 44789 H2 TIP3 6841 30.019 23.467 57.919 1.00 0.00 TIP3 H +ATOM 44790 OH2 TIP3 6842 30.607 25.998 55.951 1.00 0.00 TIP3 O +ATOM 44791 H1 TIP3 6842 30.384 26.565 55.194 1.00 0.00 TIP3 H +ATOM 44792 H2 TIP3 6842 31.535 25.776 55.716 1.00 0.00 TIP3 H +ATOM 44793 OH2 TIP3 6843 21.304 22.705 56.788 1.00 0.00 TIP3 O +ATOM 44794 H1 TIP3 6843 20.578 22.034 56.768 1.00 0.00 TIP3 H +ATOM 44795 H2 TIP3 6843 21.979 22.242 56.274 1.00 0.00 TIP3 H +ATOM 44796 OH2 TIP3 6844 24.004 17.432 53.164 1.00 0.00 TIP3 O +ATOM 44797 H1 TIP3 6844 23.896 18.300 52.766 1.00 0.00 TIP3 H +ATOM 44798 H2 TIP3 6844 23.583 16.863 52.455 1.00 0.00 TIP3 H +ATOM 44799 OH2 TIP3 6845 25.312 21.556 56.505 1.00 0.00 TIP3 O +ATOM 44800 H1 TIP3 6845 25.100 21.220 57.405 1.00 0.00 TIP3 H +ATOM 44801 H2 TIP3 6845 24.555 21.211 56.009 1.00 0.00 TIP3 H +ATOM 44802 OH2 TIP3 6846 27.995 20.426 55.506 1.00 0.00 TIP3 O +ATOM 44803 H1 TIP3 6846 27.107 20.680 55.764 1.00 0.00 TIP3 H +ATOM 44804 H2 TIP3 6846 28.351 20.029 56.328 1.00 0.00 TIP3 H +ATOM 44805 OH2 TIP3 6847 29.570 19.305 57.472 1.00 0.00 TIP3 O +ATOM 44806 H1 TIP3 6847 29.632 18.323 57.505 1.00 0.00 TIP3 H +ATOM 44807 H2 TIP3 6847 29.459 19.577 58.398 1.00 0.00 TIP3 H +ATOM 44808 OH2 TIP3 6848 19.726 20.601 56.534 1.00 0.00 TIP3 O +ATOM 44809 H1 TIP3 6848 19.658 19.781 55.997 1.00 0.00 TIP3 H +ATOM 44810 H2 TIP3 6848 19.222 20.226 57.314 1.00 0.00 TIP3 H +ATOM 44811 OH2 TIP3 6849 24.259 16.587 55.627 1.00 0.00 TIP3 O +ATOM 44812 H1 TIP3 6849 24.967 15.921 55.544 1.00 0.00 TIP3 H +ATOM 44813 H2 TIP3 6849 24.162 16.775 54.667 1.00 0.00 TIP3 H +ATOM 44814 OH2 TIP3 6850 24.649 18.182 57.711 1.00 0.00 TIP3 O +ATOM 44815 H1 TIP3 6850 24.469 17.696 56.864 1.00 0.00 TIP3 H +ATOM 44816 H2 TIP3 6850 24.089 18.972 57.595 1.00 0.00 TIP3 H +ATOM 44817 OH2 TIP3 6851 24.147 35.101 40.868 1.00 0.00 TIP3 O +ATOM 44818 H1 TIP3 6851 25.116 35.203 40.931 1.00 0.00 TIP3 H +ATOM 44819 H2 TIP3 6851 23.978 35.718 40.138 1.00 0.00 TIP3 H +ATOM 44820 OH2 TIP3 6852 17.656 29.673 40.350 1.00 0.00 TIP3 O +ATOM 44821 H1 TIP3 6852 18.622 29.782 40.505 1.00 0.00 TIP3 H +ATOM 44822 H2 TIP3 6852 17.688 29.034 39.593 1.00 0.00 TIP3 H +ATOM 44823 OH2 TIP3 6853 16.488 35.051 45.267 1.00 0.00 TIP3 O +ATOM 44824 H1 TIP3 6853 15.740 34.602 44.822 1.00 0.00 TIP3 H +ATOM 44825 H2 TIP3 6853 16.760 34.416 45.952 1.00 0.00 TIP3 H +ATOM 44826 OH2 TIP3 6854 17.340 33.179 47.196 1.00 0.00 TIP3 O +ATOM 44827 H1 TIP3 6854 16.855 32.383 47.438 1.00 0.00 TIP3 H +ATOM 44828 H2 TIP3 6854 17.523 33.583 48.067 1.00 0.00 TIP3 H +ATOM 44829 OH2 TIP3 6855 34.779 34.041 50.063 1.00 0.00 TIP3 O +ATOM 44830 H1 TIP3 6855 34.816 34.133 51.039 1.00 0.00 TIP3 H +ATOM 44831 H2 TIP3 6855 35.519 34.620 49.828 1.00 0.00 TIP3 H +ATOM 44832 OH2 TIP3 6856 34.322 33.493 52.864 1.00 0.00 TIP3 O +ATOM 44833 H1 TIP3 6856 33.885 32.650 52.636 1.00 0.00 TIP3 H +ATOM 44834 H2 TIP3 6856 34.816 33.286 53.680 1.00 0.00 TIP3 H +ATOM 44835 OH2 TIP3 6857 32.855 29.312 57.767 1.00 0.00 TIP3 O +ATOM 44836 H1 TIP3 6857 31.937 29.327 58.106 1.00 0.00 TIP3 H +ATOM 44837 H2 TIP3 6857 33.218 30.151 58.114 1.00 0.00 TIP3 H +ATOM 44838 OH2 TIP3 6858 34.169 27.646 43.101 1.00 0.00 TIP3 O +ATOM 44839 H1 TIP3 6858 34.989 28.104 43.342 1.00 0.00 TIP3 H +ATOM 44840 H2 TIP3 6858 34.109 26.985 43.823 1.00 0.00 TIP3 H +ATOM 44841 OH2 TIP3 6859 34.529 25.728 45.023 1.00 0.00 TIP3 O +ATOM 44842 H1 TIP3 6859 33.743 25.268 45.400 1.00 0.00 TIP3 H +ATOM 44843 H2 TIP3 6859 35.083 25.879 45.815 1.00 0.00 TIP3 H +ATOM 44844 OH2 TIP3 6860 34.279 28.412 50.004 1.00 0.00 TIP3 O +ATOM 44845 H1 TIP3 6860 35.097 28.011 49.651 1.00 0.00 TIP3 H +ATOM 44846 H2 TIP3 6860 34.440 29.363 49.858 1.00 0.00 TIP3 H +ATOM 44847 OH2 TIP3 6861 32.824 31.300 52.269 1.00 0.00 TIP3 O +ATOM 44848 H1 TIP3 6861 32.162 31.712 52.850 1.00 0.00 TIP3 H +ATOM 44849 H2 TIP3 6861 32.268 30.957 51.538 1.00 0.00 TIP3 H +ATOM 44850 OH2 TIP3 6862 34.831 25.576 41.454 1.00 0.00 TIP3 O +ATOM 44851 H1 TIP3 6862 34.218 25.861 40.737 1.00 0.00 TIP3 H +ATOM 44852 H2 TIP3 6862 34.679 26.312 42.087 1.00 0.00 TIP3 H +ATOM 44853 OH2 TIP3 6863 33.269 22.796 39.908 1.00 0.00 TIP3 O +ATOM 44854 H1 TIP3 6863 33.310 23.442 39.183 1.00 0.00 TIP3 H +ATOM 44855 H2 TIP3 6863 33.015 21.974 39.435 1.00 0.00 TIP3 H +ATOM 44856 OH2 TIP3 6864 32.361 24.228 45.644 1.00 0.00 TIP3 O +ATOM 44857 H1 TIP3 6864 32.192 23.276 45.549 1.00 0.00 TIP3 H +ATOM 44858 H2 TIP3 6864 32.040 24.397 46.550 1.00 0.00 TIP3 H +ATOM 44859 OH2 TIP3 6865 17.391 26.436 49.661 1.00 0.00 TIP3 O +ATOM 44860 H1 TIP3 6865 17.497 26.133 48.735 1.00 0.00 TIP3 H +ATOM 44861 H2 TIP3 6865 18.231 26.077 50.035 1.00 0.00 TIP3 H +ATOM 44862 OH2 TIP3 6866 33.216 26.148 55.327 1.00 0.00 TIP3 O +ATOM 44863 H1 TIP3 6866 33.833 25.396 55.432 1.00 0.00 TIP3 H +ATOM 44864 H2 TIP3 6866 33.807 26.928 55.306 1.00 0.00 TIP3 H +ATOM 44865 OH2 TIP3 6867 34.807 24.072 55.926 1.00 0.00 TIP3 O +ATOM 44866 H1 TIP3 6867 33.905 23.688 55.809 1.00 0.00 TIP3 H +ATOM 44867 H2 TIP3 6867 35.353 23.261 55.891 1.00 0.00 TIP3 H +ATOM 44868 OH2 TIP3 6868 32.451 20.289 39.096 1.00 0.00 TIP3 O +ATOM 44869 H1 TIP3 6868 32.988 19.787 39.729 1.00 0.00 TIP3 H +ATOM 44870 H2 TIP3 6868 31.569 19.894 39.226 1.00 0.00 TIP3 H +ATOM 44871 OH2 TIP3 6869 31.965 21.832 44.019 1.00 0.00 TIP3 O +ATOM 44872 H1 TIP3 6869 32.247 20.894 44.155 1.00 0.00 TIP3 H +ATOM 44873 H2 TIP3 6869 32.790 22.196 43.680 1.00 0.00 TIP3 H +ATOM 44874 OH2 TIP3 6870 32.655 22.310 49.531 1.00 0.00 TIP3 O +ATOM 44875 H1 TIP3 6870 33.607 22.563 49.517 1.00 0.00 TIP3 H +ATOM 44876 H2 TIP3 6870 32.449 22.508 50.462 1.00 0.00 TIP3 H +ATOM 44877 OH2 TIP3 6871 32.744 23.042 52.192 1.00 0.00 TIP3 O +ATOM 44878 H1 TIP3 6871 31.860 23.323 52.539 1.00 0.00 TIP3 H +ATOM 44879 H2 TIP3 6871 33.157 23.930 52.078 1.00 0.00 TIP3 H +ATOM 44880 OH2 TIP3 6872 17.022 21.629 55.857 1.00 0.00 TIP3 O +ATOM 44881 H1 TIP3 6872 17.911 21.294 56.068 1.00 0.00 TIP3 H +ATOM 44882 H2 TIP3 6872 16.500 20.794 56.027 1.00 0.00 TIP3 H +ATOM 44883 OH2 TIP3 6873 35.157 17.213 57.645 1.00 0.00 TIP3 O +ATOM 44884 H1 TIP3 6873 35.331 16.487 57.026 1.00 0.00 TIP3 H +ATOM 44885 H2 TIP3 6873 35.052 17.966 57.029 1.00 0.00 TIP3 H +ATOM 44886 OH2 TIP3 6874 32.670 19.140 44.117 1.00 0.00 TIP3 O +ATOM 44887 H1 TIP3 6874 32.918 18.689 44.956 1.00 0.00 TIP3 H +ATOM 44888 H2 TIP3 6874 32.083 18.463 43.705 1.00 0.00 TIP3 H +ATOM 44889 OH2 TIP3 6875 18.126 19.936 48.717 1.00 0.00 TIP3 O +ATOM 44890 H1 TIP3 6875 18.563 19.062 48.891 1.00 0.00 TIP3 H +ATOM 44891 H2 TIP3 6875 18.773 20.560 49.049 1.00 0.00 TIP3 H +ATOM 44892 OH2 TIP3 6876 16.450 22.899 49.715 1.00 0.00 TIP3 O +ATOM 44893 H1 TIP3 6876 17.018 22.630 48.969 1.00 0.00 TIP3 H +ATOM 44894 H2 TIP3 6876 16.916 23.708 49.965 1.00 0.00 TIP3 H +ATOM 44895 OH2 TIP3 6877 34.532 19.266 55.925 1.00 0.00 TIP3 O +ATOM 44896 H1 TIP3 6877 33.589 19.531 55.949 1.00 0.00 TIP3 H +ATOM 44897 H2 TIP3 6877 34.476 18.667 55.164 1.00 0.00 TIP3 H +ATOM 44898 OH2 TIP3 6878 34.495 19.051 40.723 1.00 0.00 TIP3 O +ATOM 44899 H1 TIP3 6878 34.838 18.357 40.119 1.00 0.00 TIP3 H +ATOM 44900 H2 TIP3 6878 35.183 19.725 40.691 1.00 0.00 TIP3 H +ATOM 44901 OH2 TIP3 6879 17.004 19.203 43.859 1.00 0.00 TIP3 O +ATOM 44902 H1 TIP3 6879 16.134 19.577 44.002 1.00 0.00 TIP3 H +ATOM 44903 H2 TIP3 6879 17.379 19.750 43.138 1.00 0.00 TIP3 H +ATOM 44904 OH2 TIP3 6880 31.704 33.821 45.869 1.00 0.00 TIP3 O +ATOM 44905 H1 TIP3 6880 32.258 33.833 45.071 1.00 0.00 TIP3 H +ATOM 44906 H2 TIP3 6880 31.945 34.680 46.259 1.00 0.00 TIP3 H +ATOM 44907 OH2 TIP3 6881 16.518 17.850 51.609 1.00 0.00 TIP3 O +ATOM 44908 H1 TIP3 6881 16.352 17.661 52.569 1.00 0.00 TIP3 H +ATOM 44909 H2 TIP3 6881 16.075 18.690 51.433 1.00 0.00 TIP3 H +ATOM 44910 OH2 TIP3 6882 19.026 30.972 56.230 1.00 0.00 TIP3 O +ATOM 44911 H1 TIP3 6882 18.195 31.238 55.800 1.00 0.00 TIP3 H +ATOM 44912 H2 TIP3 6882 18.756 30.910 57.148 1.00 0.00 TIP3 H +ATOM 44913 OH2 TIP3 6883 21.902 32.029 52.522 1.00 0.00 TIP3 O +ATOM 44914 H1 TIP3 6883 21.618 32.921 52.266 1.00 0.00 TIP3 H +ATOM 44915 H2 TIP3 6883 22.833 32.089 52.224 1.00 0.00 TIP3 H +ATOM 44916 OH2 TIP3 6884 26.218 33.444 55.372 1.00 0.00 TIP3 O +ATOM 44917 H1 TIP3 6884 26.323 33.087 56.286 1.00 0.00 TIP3 H +ATOM 44918 H2 TIP3 6884 27.124 33.783 55.177 1.00 0.00 TIP3 H +ATOM 44919 OH2 TIP3 6885 28.509 34.653 54.775 1.00 0.00 TIP3 O +ATOM 44920 H1 TIP3 6885 29.289 34.185 54.471 1.00 0.00 TIP3 H +ATOM 44921 H2 TIP3 6885 28.876 35.136 55.549 1.00 0.00 TIP3 H +ATOM 44922 OH2 TIP3 6886 33.598 17.331 53.813 1.00 0.00 TIP3 O +ATOM 44923 H1 TIP3 6886 32.742 17.623 53.447 1.00 0.00 TIP3 H +ATOM 44924 H2 TIP3 6886 33.706 16.469 53.350 1.00 0.00 TIP3 H +ATOM 44925 OH2 TIP3 6887 19.279 35.205 52.501 1.00 0.00 TIP3 O +ATOM 44926 H1 TIP3 6887 18.575 35.765 52.139 1.00 0.00 TIP3 H +ATOM 44927 H2 TIP3 6887 19.043 35.140 53.437 1.00 0.00 TIP3 H +ATOM 44928 OH2 TIP3 6888 21.735 34.703 51.587 1.00 0.00 TIP3 O +ATOM 44929 H1 TIP3 6888 20.884 35.005 51.977 1.00 0.00 TIP3 H +ATOM 44930 H2 TIP3 6888 21.776 35.299 50.815 1.00 0.00 TIP3 H +ATOM 44931 OH2 TIP3 6889 26.382 34.406 50.835 1.00 0.00 TIP3 O +ATOM 44932 H1 TIP3 6889 26.096 35.037 50.143 1.00 0.00 TIP3 H +ATOM 44933 H2 TIP3 6889 26.629 35.125 51.453 1.00 0.00 TIP3 H +ATOM 44934 OH2 TIP3 6890 28.774 33.492 51.793 1.00 0.00 TIP3 O +ATOM 44935 H1 TIP3 6890 27.936 33.801 51.405 1.00 0.00 TIP3 H +ATOM 44936 H2 TIP3 6890 29.282 34.323 51.721 1.00 0.00 TIP3 H +ATOM 44937 OH2 TIP3 6891 31.243 35.094 51.928 1.00 0.00 TIP3 O +ATOM 44938 H1 TIP3 6891 31.295 36.055 51.744 1.00 0.00 TIP3 H +ATOM 44939 H2 TIP3 6891 31.562 34.734 51.075 1.00 0.00 TIP3 H +ATOM 44940 OH2 TIP3 6892 18.787 33.845 49.453 1.00 0.00 TIP3 O +ATOM 44941 H1 TIP3 6892 18.720 33.447 50.345 1.00 0.00 TIP3 H +ATOM 44942 H2 TIP3 6892 19.638 33.509 49.099 1.00 0.00 TIP3 H +ATOM 44943 OH2 TIP3 6893 20.874 32.591 48.110 1.00 0.00 TIP3 O +ATOM 44944 H1 TIP3 6893 20.780 31.670 48.401 1.00 0.00 TIP3 H +ATOM 44945 H2 TIP3 6893 21.741 32.818 48.516 1.00 0.00 TIP3 H +ATOM 44946 OH2 TIP3 6894 23.446 33.030 49.040 1.00 0.00 TIP3 O +ATOM 44947 H1 TIP3 6894 23.670 32.134 48.752 1.00 0.00 TIP3 H +ATOM 44948 H2 TIP3 6894 23.531 32.991 50.002 1.00 0.00 TIP3 H +ATOM 44949 OH2 TIP3 6895 27.002 18.751 48.142 1.00 0.00 TIP3 O +ATOM 44950 H1 TIP3 6895 26.237 18.181 48.386 1.00 0.00 TIP3 H +ATOM 44951 H2 TIP3 6895 27.460 18.170 47.529 1.00 0.00 TIP3 H +ATOM 44952 OH2 TIP3 6896 32.108 16.772 48.124 1.00 0.00 TIP3 O +ATOM 44953 H1 TIP3 6896 32.680 17.396 47.617 1.00 0.00 TIP3 H +ATOM 44954 H2 TIP3 6896 31.204 17.125 47.937 1.00 0.00 TIP3 H +ATOM 44955 OH2 TIP3 6897 33.744 18.087 46.417 1.00 0.00 TIP3 O +ATOM 44956 H1 TIP3 6897 34.410 17.469 46.037 1.00 0.00 TIP3 H +ATOM 44957 H2 TIP3 6897 34.286 18.895 46.564 1.00 0.00 TIP3 H +ATOM 44958 OH2 TIP3 6898 19.265 17.351 46.007 1.00 0.00 TIP3 O +ATOM 44959 H1 TIP3 6898 18.514 17.114 45.451 1.00 0.00 TIP3 H +ATOM 44960 H2 TIP3 6898 19.801 16.532 45.913 1.00 0.00 TIP3 H +ATOM 44961 OH2 TIP3 6899 17.943 17.145 41.550 1.00 0.00 TIP3 O +ATOM 44962 H1 TIP3 6899 18.651 17.732 41.155 1.00 0.00 TIP3 H +ATOM 44963 H2 TIP3 6899 17.665 17.717 42.276 1.00 0.00 TIP3 H +ATOM 44964 OH2 TIP3 6900 23.959 17.730 45.618 1.00 0.00 TIP3 O +ATOM 44965 H1 TIP3 6900 24.905 17.697 45.764 1.00 0.00 TIP3 H +ATOM 44966 H2 TIP3 6900 23.623 17.166 46.367 1.00 0.00 TIP3 H +ATOM 44967 OH2 TIP3 6901 29.535 17.306 47.322 1.00 0.00 TIP3 O +ATOM 44968 H1 TIP3 6901 29.421 17.428 46.366 1.00 0.00 TIP3 H +ATOM 44969 H2 TIP3 6901 29.105 16.431 47.482 1.00 0.00 TIP3 H +ATOM 44970 OH2 TIP3 6902 30.839 17.227 43.544 1.00 0.00 TIP3 O +ATOM 44971 H1 TIP3 6902 30.356 17.765 42.867 1.00 0.00 TIP3 H +ATOM 44972 H2 TIP3 6902 30.330 16.403 43.420 1.00 0.00 TIP3 H +ATOM 44973 OH2 TIP3 6903 17.946 33.058 42.771 1.00 0.00 TIP3 O +ATOM 44974 H1 TIP3 6903 17.331 33.052 42.017 1.00 0.00 TIP3 H +ATOM 44975 H2 TIP3 6903 18.021 34.021 42.876 1.00 0.00 TIP3 H +ATOM 44976 OH2 TIP3 6904 19.819 18.618 40.415 1.00 0.00 TIP3 O +ATOM 44977 H1 TIP3 6904 20.359 18.476 39.631 1.00 0.00 TIP3 H +ATOM 44978 H2 TIP3 6904 20.342 19.373 40.758 1.00 0.00 TIP3 H +ATOM 44979 OH2 TIP3 6905 24.824 19.284 42.642 1.00 0.00 TIP3 O +ATOM 44980 H1 TIP3 6905 25.147 18.715 43.363 1.00 0.00 TIP3 H +ATOM 44981 H2 TIP3 6905 25.046 20.157 43.029 1.00 0.00 TIP3 H +ATOM 44982 OH2 TIP3 6906 26.876 34.369 41.074 1.00 0.00 TIP3 O +ATOM 44983 H1 TIP3 6906 27.808 34.549 40.844 1.00 0.00 TIP3 H +ATOM 44984 H2 TIP3 6906 26.638 33.841 40.281 1.00 0.00 TIP3 H +ATOM 44985 OH2 TIP3 6907 33.511 33.846 43.805 1.00 0.00 TIP3 O +ATOM 44986 H1 TIP3 6907 33.302 33.085 43.223 1.00 0.00 TIP3 H +ATOM 44987 H2 TIP3 6907 33.459 34.606 43.182 1.00 0.00 TIP3 H +ATOM 44988 OH2 TIP3 6908 19.654 18.029 55.320 1.00 0.00 TIP3 O +ATOM 44989 H1 TIP3 6908 18.876 17.450 55.576 1.00 0.00 TIP3 H +ATOM 44990 H2 TIP3 6908 20.291 17.774 55.999 1.00 0.00 TIP3 H +ATOM 44991 OH2 TIP3 6909 21.291 17.300 57.318 1.00 0.00 TIP3 O +ATOM 44992 H1 TIP3 6909 22.058 16.968 56.826 1.00 0.00 TIP3 H +ATOM 44993 H2 TIP3 6909 20.743 16.498 57.403 1.00 0.00 TIP3 H +ATOM 44994 OH2 TIP3 6910 19.730 34.016 39.668 1.00 0.00 TIP3 O +ATOM 44995 H1 TIP3 6910 19.485 34.354 40.545 1.00 0.00 TIP3 H +ATOM 44996 H2 TIP3 6910 20.540 33.506 39.846 1.00 0.00 TIP3 H +ATOM 44997 OH2 TIP3 6911 29.547 16.599 57.217 1.00 0.00 TIP3 O +ATOM 44998 H1 TIP3 6911 29.679 16.141 58.063 1.00 0.00 TIP3 H +ATOM 44999 H2 TIP3 6911 30.478 16.561 56.902 1.00 0.00 TIP3 H +ATOM 45000 OH2 TIP3 6912 32.756 32.622 55.857 1.00 0.00 TIP3 O +ATOM 45001 H1 TIP3 6912 31.995 32.535 55.247 1.00 0.00 TIP3 H +ATOM 45002 H2 TIP3 6912 32.703 33.583 56.038 1.00 0.00 TIP3 H +ATOM 45003 OH2 TIP3 6913 38.417 25.471 50.859 1.00 0.00 TIP3 O +ATOM 45004 H1 TIP3 6913 38.488 24.731 51.506 1.00 0.00 TIP3 H +ATOM 45005 H2 TIP3 6913 39.225 25.944 51.088 1.00 0.00 TIP3 H +ATOM 45006 OH2 TIP3 6914 38.996 29.435 49.697 1.00 0.00 TIP3 O +ATOM 45007 H1 TIP3 6914 38.852 28.801 48.966 1.00 0.00 TIP3 H +ATOM 45008 H2 TIP3 6914 39.805 29.924 49.461 1.00 0.00 TIP3 H +ATOM 45009 OH2 TIP3 6915 36.031 23.461 44.704 1.00 0.00 TIP3 O +ATOM 45010 H1 TIP3 6915 35.520 24.290 44.802 1.00 0.00 TIP3 H +ATOM 45011 H2 TIP3 6915 35.337 22.890 44.340 1.00 0.00 TIP3 H +ATOM 45012 OH2 TIP3 6916 36.760 25.681 47.066 1.00 0.00 TIP3 O +ATOM 45013 H1 TIP3 6916 36.972 24.804 47.445 1.00 0.00 TIP3 H +ATOM 45014 H2 TIP3 6916 37.422 25.809 46.379 1.00 0.00 TIP3 H +ATOM 45015 OH2 TIP3 6917 37.427 23.194 48.044 1.00 0.00 TIP3 O +ATOM 45016 H1 TIP3 6917 37.969 22.578 48.576 1.00 0.00 TIP3 H +ATOM 45017 H2 TIP3 6917 37.443 22.773 47.173 1.00 0.00 TIP3 H +ATOM 45018 OH2 TIP3 6918 39.575 19.770 51.340 1.00 0.00 TIP3 O +ATOM 45019 H1 TIP3 6918 39.280 20.300 50.575 1.00 0.00 TIP3 H +ATOM 45020 H2 TIP3 6918 38.911 20.019 52.014 1.00 0.00 TIP3 H +ATOM 45021 OH2 TIP3 6919 39.023 21.211 49.241 1.00 0.00 TIP3 O +ATOM 45022 H1 TIP3 6919 39.504 21.916 49.755 1.00 0.00 TIP3 H +ATOM 45023 H2 TIP3 6919 39.695 20.856 48.619 1.00 0.00 TIP3 H +ATOM 45024 OH2 TIP3 6920 36.783 28.856 43.161 1.00 0.00 TIP3 O +ATOM 45025 H1 TIP3 6920 36.443 29.275 42.355 1.00 0.00 TIP3 H +ATOM 45026 H2 TIP3 6920 36.869 29.653 43.730 1.00 0.00 TIP3 H +ATOM 45027 OH2 TIP3 6921 38.894 25.945 53.599 1.00 0.00 TIP3 O +ATOM 45028 H1 TIP3 6921 39.053 26.545 54.350 1.00 0.00 TIP3 H +ATOM 45029 H2 TIP3 6921 37.934 26.039 53.488 1.00 0.00 TIP3 H +ATOM 45030 OH2 TIP3 6922 39.848 25.820 43.747 1.00 0.00 TIP3 O +ATOM 45031 H1 TIP3 6922 39.572 26.620 43.240 1.00 0.00 TIP3 H +ATOM 45032 H2 TIP3 6922 39.124 25.216 43.645 1.00 0.00 TIP3 H +ATOM 45033 OH2 TIP3 6923 35.927 28.058 52.726 1.00 0.00 TIP3 O +ATOM 45034 H1 TIP3 6923 35.563 27.983 51.831 1.00 0.00 TIP3 H +ATOM 45035 H2 TIP3 6923 36.099 27.114 52.917 1.00 0.00 TIP3 H +ATOM 45036 OH2 TIP3 6924 35.804 30.812 49.461 1.00 0.00 TIP3 O +ATOM 45037 H1 TIP3 6924 36.760 30.695 49.480 1.00 0.00 TIP3 H +ATOM 45038 H2 TIP3 6924 35.694 31.640 49.943 1.00 0.00 TIP3 H +ATOM 45039 OH2 TIP3 6925 38.924 33.275 45.677 1.00 0.00 TIP3 O +ATOM 45040 H1 TIP3 6925 38.972 33.157 46.629 1.00 0.00 TIP3 H +ATOM 45041 H2 TIP3 6925 37.991 33.176 45.488 1.00 0.00 TIP3 H +ATOM 45042 OH2 TIP3 6926 38.308 29.378 53.632 1.00 0.00 TIP3 O +ATOM 45043 H1 TIP3 6926 38.544 29.003 54.505 1.00 0.00 TIP3 H +ATOM 45044 H2 TIP3 6926 37.435 28.990 53.444 1.00 0.00 TIP3 H +ATOM 45045 OH2 TIP3 6927 38.597 23.092 52.537 1.00 0.00 TIP3 O +ATOM 45046 H1 TIP3 6927 38.772 23.458 53.411 1.00 0.00 TIP3 H +ATOM 45047 H2 TIP3 6927 38.310 22.188 52.722 1.00 0.00 TIP3 H +ATOM 45048 OH2 TIP3 6928 35.379 20.211 46.516 1.00 0.00 TIP3 O +ATOM 45049 H1 TIP3 6928 36.015 20.078 47.255 1.00 0.00 TIP3 H +ATOM 45050 H2 TIP3 6928 35.793 19.789 45.739 1.00 0.00 TIP3 H +ATOM 45051 OH2 TIP3 6929 36.783 20.970 42.018 1.00 0.00 TIP3 O +ATOM 45052 H1 TIP3 6929 37.092 21.417 41.203 1.00 0.00 TIP3 H +ATOM 45053 H2 TIP3 6929 35.959 21.489 42.174 1.00 0.00 TIP3 H +ATOM 45054 OH2 TIP3 6930 38.272 22.069 45.398 1.00 0.00 TIP3 O +ATOM 45055 H1 TIP3 6930 37.327 22.202 45.194 1.00 0.00 TIP3 H +ATOM 45056 H2 TIP3 6930 38.387 21.106 45.248 1.00 0.00 TIP3 H +ATOM 45057 OH2 TIP3 6931 38.858 27.924 55.847 1.00 0.00 TIP3 O +ATOM 45058 H1 TIP3 6931 39.502 28.151 56.515 1.00 0.00 TIP3 H +ATOM 45059 H2 TIP3 6931 38.048 27.987 56.400 1.00 0.00 TIP3 H +ATOM 45060 OH2 TIP3 6932 -40.764 19.312 44.949 1.00 0.00 TIP3 O +ATOM 45061 H1 TIP3 6932 -40.929 18.355 45.120 1.00 0.00 TIP3 H +ATOM 45062 H2 TIP3 6932 -39.857 19.244 44.590 1.00 0.00 TIP3 H +ATOM 45063 OH2 TIP3 6933 39.148 27.152 48.349 1.00 0.00 TIP3 O +ATOM 45064 H1 TIP3 6933 39.710 26.948 47.591 1.00 0.00 TIP3 H +ATOM 45065 H2 TIP3 6933 39.102 26.332 48.899 1.00 0.00 TIP3 H +ATOM 45066 OH2 TIP3 6934 36.189 25.610 53.788 1.00 0.00 TIP3 O +ATOM 45067 H1 TIP3 6934 36.342 25.129 54.623 1.00 0.00 TIP3 H +ATOM 45068 H2 TIP3 6934 35.570 25.017 53.324 1.00 0.00 TIP3 H +ATOM 45069 OH2 TIP3 6935 37.173 25.869 40.365 1.00 0.00 TIP3 O +ATOM 45070 H1 TIP3 6935 37.724 26.528 40.823 1.00 0.00 TIP3 H +ATOM 45071 H2 TIP3 6935 36.266 26.021 40.705 1.00 0.00 TIP3 H +ATOM 45072 OH2 TIP3 6936 37.827 20.311 53.295 1.00 0.00 TIP3 O +ATOM 45073 H1 TIP3 6936 36.940 20.705 53.242 1.00 0.00 TIP3 H +ATOM 45074 H2 TIP3 6936 37.683 19.519 53.841 1.00 0.00 TIP3 H +ATOM 45075 OH2 TIP3 6937 37.667 32.100 51.688 1.00 0.00 TIP3 O +ATOM 45076 H1 TIP3 6937 37.672 31.148 51.846 1.00 0.00 TIP3 H +ATOM 45077 H2 TIP3 6937 37.754 32.450 52.589 1.00 0.00 TIP3 H +ATOM 45078 OH2 TIP3 6938 38.772 27.422 41.970 1.00 0.00 TIP3 O +ATOM 45079 H1 TIP3 6938 38.072 27.838 42.528 1.00 0.00 TIP3 H +ATOM 45080 H2 TIP3 6938 39.228 28.240 41.697 1.00 0.00 TIP3 H +ATOM 45081 OH2 TIP3 6939 39.111 30.031 40.819 1.00 0.00 TIP3 O +ATOM 45082 H1 TIP3 6939 39.742 30.669 41.208 1.00 0.00 TIP3 H +ATOM 45083 H2 TIP3 6939 39.774 29.618 40.229 1.00 0.00 TIP3 H +ATOM 45084 OH2 TIP3 6940 37.401 22.602 39.951 1.00 0.00 TIP3 O +ATOM 45085 H1 TIP3 6940 37.519 23.516 39.666 1.00 0.00 TIP3 H +ATOM 45086 H2 TIP3 6940 36.624 22.349 39.434 1.00 0.00 TIP3 H +ATOM 45087 OH2 TIP3 6941 38.470 17.516 48.693 1.00 0.00 TIP3 O +ATOM 45088 H1 TIP3 6941 38.245 17.579 47.737 1.00 0.00 TIP3 H +ATOM 45089 H2 TIP3 6941 37.966 16.709 48.948 1.00 0.00 TIP3 H +ATOM 45090 OH2 TIP3 6942 37.250 31.252 44.735 1.00 0.00 TIP3 O +ATOM 45091 H1 TIP3 6942 36.509 31.876 44.757 1.00 0.00 TIP3 H +ATOM 45092 H2 TIP3 6942 37.851 31.791 44.181 1.00 0.00 TIP3 H +ATOM 45093 OH2 TIP3 6943 37.127 33.598 56.179 1.00 0.00 TIP3 O +ATOM 45094 H1 TIP3 6943 37.224 33.719 57.133 1.00 0.00 TIP3 H +ATOM 45095 H2 TIP3 6943 36.233 33.237 56.045 1.00 0.00 TIP3 H +ATOM 45096 OH2 TIP3 6944 36.489 27.812 57.172 1.00 0.00 TIP3 O +ATOM 45097 H1 TIP3 6944 36.662 26.914 56.838 1.00 0.00 TIP3 H +ATOM 45098 H2 TIP3 6944 35.809 28.124 56.548 1.00 0.00 TIP3 H +ATOM 45099 OH2 TIP3 6945 37.492 25.081 56.524 1.00 0.00 TIP3 O +ATOM 45100 H1 TIP3 6945 37.804 24.177 56.403 1.00 0.00 TIP3 H +ATOM 45101 H2 TIP3 6945 37.257 25.088 57.466 1.00 0.00 TIP3 H +ATOM 45102 OH2 TIP3 6946 38.238 20.560 56.634 1.00 0.00 TIP3 O +ATOM 45103 H1 TIP3 6946 38.464 19.809 56.047 1.00 0.00 TIP3 H +ATOM 45104 H2 TIP3 6946 38.247 20.165 57.533 1.00 0.00 TIP3 H +ATOM 45105 OH2 TIP3 6947 36.491 29.730 40.339 1.00 0.00 TIP3 O +ATOM 45106 H1 TIP3 6947 37.449 29.844 40.526 1.00 0.00 TIP3 H +ATOM 45107 H2 TIP3 6947 36.520 29.110 39.573 1.00 0.00 TIP3 H +ATOM 45108 OH2 TIP3 6948 35.389 35.061 45.244 1.00 0.00 TIP3 O +ATOM 45109 H1 TIP3 6948 34.641 34.601 44.816 1.00 0.00 TIP3 H +ATOM 45110 H2 TIP3 6948 35.632 34.448 45.968 1.00 0.00 TIP3 H +ATOM 45111 OH2 TIP3 6949 36.134 33.185 47.168 1.00 0.00 TIP3 O +ATOM 45112 H1 TIP3 6949 35.798 32.316 47.418 1.00 0.00 TIP3 H +ATOM 45113 H2 TIP3 6949 36.393 33.545 48.038 1.00 0.00 TIP3 H +ATOM 45114 OH2 TIP3 6950 36.230 26.389 49.691 1.00 0.00 TIP3 O +ATOM 45115 H1 TIP3 6950 36.363 26.179 48.740 1.00 0.00 TIP3 H +ATOM 45116 H2 TIP3 6950 37.092 26.085 50.060 1.00 0.00 TIP3 H +ATOM 45117 OH2 TIP3 6951 35.797 21.615 55.831 1.00 0.00 TIP3 O +ATOM 45118 H1 TIP3 6951 36.725 21.389 56.027 1.00 0.00 TIP3 H +ATOM 45119 H2 TIP3 6951 35.346 20.780 56.066 1.00 0.00 TIP3 H +ATOM 45120 OH2 TIP3 6952 36.936 19.877 48.649 1.00 0.00 TIP3 O +ATOM 45121 H1 TIP3 6952 37.416 19.062 48.885 1.00 0.00 TIP3 H +ATOM 45122 H2 TIP3 6952 37.563 20.529 49.010 1.00 0.00 TIP3 H +ATOM 45123 OH2 TIP3 6953 35.308 22.917 49.687 1.00 0.00 TIP3 O +ATOM 45124 H1 TIP3 6953 35.873 22.618 48.954 1.00 0.00 TIP3 H +ATOM 45125 H2 TIP3 6953 35.798 23.703 49.971 1.00 0.00 TIP3 H +ATOM 45126 OH2 TIP3 6954 35.621 19.129 43.746 1.00 0.00 TIP3 O +ATOM 45127 H1 TIP3 6954 34.688 19.317 43.572 1.00 0.00 TIP3 H +ATOM 45128 H2 TIP3 6954 36.087 19.656 43.078 1.00 0.00 TIP3 H +ATOM 45129 OH2 TIP3 6955 35.656 17.782 52.069 1.00 0.00 TIP3 O +ATOM 45130 H1 TIP3 6955 34.980 17.598 52.749 1.00 0.00 TIP3 H +ATOM 45131 H2 TIP3 6955 35.201 18.453 51.527 1.00 0.00 TIP3 H +ATOM 45132 OH2 TIP3 6956 37.865 30.795 56.296 1.00 0.00 TIP3 O +ATOM 45133 H1 TIP3 6956 37.188 31.245 55.747 1.00 0.00 TIP3 H +ATOM 45134 H2 TIP3 6956 37.505 30.961 57.160 1.00 0.00 TIP3 H +ATOM 45135 OH2 TIP3 6957 38.186 35.275 52.529 1.00 0.00 TIP3 O +ATOM 45136 H1 TIP3 6957 37.423 35.704 52.104 1.00 0.00 TIP3 H +ATOM 45137 H2 TIP3 6957 37.817 35.077 53.408 1.00 0.00 TIP3 H +ATOM 45138 OH2 TIP3 6958 37.494 33.970 49.510 1.00 0.00 TIP3 O +ATOM 45139 H1 TIP3 6958 37.487 33.489 50.364 1.00 0.00 TIP3 H +ATOM 45140 H2 TIP3 6958 38.308 33.572 49.128 1.00 0.00 TIP3 H +ATOM 45141 OH2 TIP3 6959 39.341 32.548 48.384 1.00 0.00 TIP3 O +ATOM 45142 H1 TIP3 6959 39.369 31.589 48.447 1.00 0.00 TIP3 H +ATOM 45143 H2 TIP3 6959 40.243 32.771 48.677 1.00 0.00 TIP3 H +ATOM 45144 OH2 TIP3 6960 37.983 17.316 46.104 1.00 0.00 TIP3 O +ATOM 45145 H1 TIP3 6960 37.272 17.188 45.448 1.00 0.00 TIP3 H +ATOM 45146 H2 TIP3 6960 38.562 16.558 45.950 1.00 0.00 TIP3 H +ATOM 45147 OH2 TIP3 6961 36.889 17.098 41.649 1.00 0.00 TIP3 O +ATOM 45148 H1 TIP3 6961 37.398 17.777 41.171 1.00 0.00 TIP3 H +ATOM 45149 H2 TIP3 6961 36.314 17.645 42.212 1.00 0.00 TIP3 H +ATOM 45150 OH2 TIP3 6962 36.784 33.037 42.774 1.00 0.00 TIP3 O +ATOM 45151 H1 TIP3 6962 36.163 33.073 42.031 1.00 0.00 TIP3 H +ATOM 45152 H2 TIP3 6962 37.024 33.990 42.833 1.00 0.00 TIP3 H +ATOM 45153 OH2 TIP3 6963 38.787 19.096 40.251 1.00 0.00 TIP3 O +ATOM 45154 H1 TIP3 6963 39.266 18.436 39.743 1.00 0.00 TIP3 H +ATOM 45155 H2 TIP3 6963 39.468 19.376 40.876 1.00 0.00 TIP3 H +ATOM 45156 OH2 TIP3 6964 38.124 17.929 55.532 1.00 0.00 TIP3 O +ATOM 45157 H1 TIP3 6964 37.671 17.116 55.825 1.00 0.00 TIP3 H +ATOM 45158 H2 TIP3 6964 39.055 17.763 55.738 1.00 0.00 TIP3 H +ATOM 45159 OH2 TIP3 6965 38.584 34.096 39.699 1.00 0.00 TIP3 O +ATOM 45160 H1 TIP3 6965 38.387 34.367 40.620 1.00 0.00 TIP3 H +ATOM 45161 H2 TIP3 6965 39.385 33.580 39.826 1.00 0.00 TIP3 H +ATOM 45162 OH2 TIP3 6966 -22.450 38.786 50.396 1.00 0.00 TIP3 O +ATOM 45163 H1 TIP3 6966 -22.135 39.207 51.224 1.00 0.00 TIP3 H +ATOM 45164 H2 TIP3 6966 -21.781 39.091 49.768 1.00 0.00 TIP3 H +ATOM 45165 OH2 TIP3 6967 -34.654 39.563 47.263 1.00 0.00 TIP3 O +ATOM 45166 H1 TIP3 6967 -34.657 40.422 46.821 1.00 0.00 TIP3 H +ATOM 45167 H2 TIP3 6967 -35.105 38.987 46.617 1.00 0.00 TIP3 H +ATOM 45168 OH2 TIP3 6968 -26.795 39.552 45.415 1.00 0.00 TIP3 O +ATOM 45169 H1 TIP3 6968 -26.308 39.268 46.231 1.00 0.00 TIP3 H +ATOM 45170 H2 TIP3 6968 -26.248 40.304 45.156 1.00 0.00 TIP3 H +ATOM 45171 OH2 TIP3 6969 -21.826 -40.658 52.820 1.00 0.00 TIP3 O +ATOM 45172 H1 TIP3 6969 -22.165 -39.777 52.572 1.00 0.00 TIP3 H +ATOM 45173 H2 TIP3 6969 -21.694 -40.550 53.774 1.00 0.00 TIP3 H +ATOM 45174 OH2 TIP3 6970 -35.783 38.567 51.339 1.00 0.00 TIP3 O +ATOM 45175 H1 TIP3 6970 -36.141 39.082 50.616 1.00 0.00 TIP3 H +ATOM 45176 H2 TIP3 6970 -36.395 38.776 52.091 1.00 0.00 TIP3 H +ATOM 45177 OH2 TIP3 6971 -25.249 38.738 47.509 1.00 0.00 TIP3 O +ATOM 45178 H1 TIP3 6971 -25.440 38.162 48.257 1.00 0.00 TIP3 H +ATOM 45179 H2 TIP3 6971 -24.614 39.332 47.954 1.00 0.00 TIP3 H +ATOM 45180 OH2 TIP3 6972 -24.742 37.719 51.314 1.00 0.00 TIP3 O +ATOM 45181 H1 TIP3 6972 -25.522 38.292 51.234 1.00 0.00 TIP3 H +ATOM 45182 H2 TIP3 6972 -24.035 38.209 50.826 1.00 0.00 TIP3 H +ATOM 45183 OH2 TIP3 6973 -31.778 35.871 48.926 1.00 0.00 TIP3 O +ATOM 45184 H1 TIP3 6973 -31.903 34.925 48.688 1.00 0.00 TIP3 H +ATOM 45185 H2 TIP3 6973 -32.753 36.044 48.965 1.00 0.00 TIP3 H +ATOM 45186 OH2 TIP3 6974 -23.450 35.684 41.848 1.00 0.00 TIP3 O +ATOM 45187 H1 TIP3 6974 -24.385 35.859 42.082 1.00 0.00 TIP3 H +ATOM 45188 H2 TIP3 6974 -23.221 36.545 41.437 1.00 0.00 TIP3 H +ATOM 45189 OH2 TIP3 6975 -34.381 37.213 49.603 1.00 0.00 TIP3 O +ATOM 45190 H1 TIP3 6975 -35.131 36.668 49.236 1.00 0.00 TIP3 H +ATOM 45191 H2 TIP3 6975 -34.866 37.816 50.191 1.00 0.00 TIP3 H +ATOM 45192 OH2 TIP3 6976 -29.825 36.343 52.914 1.00 0.00 TIP3 O +ATOM 45193 H1 TIP3 6976 -29.379 36.001 53.722 1.00 0.00 TIP3 H +ATOM 45194 H2 TIP3 6976 -30.770 36.180 53.149 1.00 0.00 TIP3 H +ATOM 45195 OH2 TIP3 6977 -30.022 38.784 40.421 1.00 0.00 TIP3 O +ATOM 45196 H1 TIP3 6977 -30.615 38.912 41.186 1.00 0.00 TIP3 H +ATOM 45197 H2 TIP3 6977 -30.535 38.163 39.865 1.00 0.00 TIP3 H +ATOM 45198 OH2 TIP3 6978 -33.321 39.031 39.443 1.00 0.00 TIP3 O +ATOM 45199 H1 TIP3 6978 -33.880 38.871 40.214 1.00 0.00 TIP3 H +ATOM 45200 H2 TIP3 6978 -33.865 39.728 39.014 1.00 0.00 TIP3 H +ATOM 45201 OH2 TIP3 6979 -39.594 39.652 46.691 1.00 0.00 TIP3 O +ATOM 45202 H1 TIP3 6979 -39.286 39.086 47.445 1.00 0.00 TIP3 H +ATOM 45203 H2 TIP3 6979 -39.954 38.961 46.099 1.00 0.00 TIP3 H +ATOM 45204 OH2 TIP3 6980 -39.220 -40.648 41.215 1.00 0.00 TIP3 O +ATOM 45205 H1 TIP3 6980 -38.319 -40.268 41.239 1.00 0.00 TIP3 H +ATOM 45206 H2 TIP3 6980 -39.485 -40.266 42.068 1.00 0.00 TIP3 H +ATOM 45207 OH2 TIP3 6981 -31.785 38.883 46.740 1.00 0.00 TIP3 O +ATOM 45208 H1 TIP3 6981 -32.697 39.200 46.930 1.00 0.00 TIP3 H +ATOM 45209 H2 TIP3 6981 -31.251 39.213 47.482 1.00 0.00 TIP3 H +ATOM 45210 OH2 TIP3 6982 -27.378 38.483 49.949 1.00 0.00 TIP3 O +ATOM 45211 H1 TIP3 6982 -28.056 38.648 50.632 1.00 0.00 TIP3 H +ATOM 45212 H2 TIP3 6982 -27.889 38.416 49.130 1.00 0.00 TIP3 H +ATOM 45213 OH2 TIP3 6983 -35.587 38.301 44.977 1.00 0.00 TIP3 O +ATOM 45214 H1 TIP3 6983 -35.938 37.380 45.040 1.00 0.00 TIP3 H +ATOM 45215 H2 TIP3 6983 -34.774 38.133 44.488 1.00 0.00 TIP3 H +ATOM 45216 OH2 TIP3 6984 -27.527 39.525 41.063 1.00 0.00 TIP3 O +ATOM 45217 H1 TIP3 6984 -28.408 39.629 40.622 1.00 0.00 TIP3 H +ATOM 45218 H2 TIP3 6984 -27.171 40.429 41.032 1.00 0.00 TIP3 H +ATOM 45219 OH2 TIP3 6985 -37.539 39.182 53.266 1.00 0.00 TIP3 O +ATOM 45220 H1 TIP3 6985 -38.415 39.592 53.243 1.00 0.00 TIP3 H +ATOM 45221 H2 TIP3 6985 -37.691 38.369 53.759 1.00 0.00 TIP3 H +ATOM 45222 OH2 TIP3 6986 -28.926 38.766 52.219 1.00 0.00 TIP3 O +ATOM 45223 H1 TIP3 6986 -28.265 39.093 52.852 1.00 0.00 TIP3 H +ATOM 45224 H2 TIP3 6986 -29.167 37.931 52.655 1.00 0.00 TIP3 H +ATOM 45225 OH2 TIP3 6987 -28.107 38.694 43.414 1.00 0.00 TIP3 O +ATOM 45226 H1 TIP3 6987 -27.786 39.087 42.565 1.00 0.00 TIP3 H +ATOM 45227 H2 TIP3 6987 -27.531 39.110 44.101 1.00 0.00 TIP3 H +ATOM 45228 OH2 TIP3 6988 -29.995 37.395 44.993 1.00 0.00 TIP3 O +ATOM 45229 H1 TIP3 6988 -30.429 37.889 45.724 1.00 0.00 TIP3 H +ATOM 45230 H2 TIP3 6988 -29.322 38.063 44.738 1.00 0.00 TIP3 H +ATOM 45231 OH2 TIP3 6989 -34.344 38.443 41.795 1.00 0.00 TIP3 O +ATOM 45232 H1 TIP3 6989 -34.436 39.340 42.149 1.00 0.00 TIP3 H +ATOM 45233 H2 TIP3 6989 -33.450 38.142 42.023 1.00 0.00 TIP3 H +ATOM 45234 OH2 TIP3 6990 -24.329 38.974 54.148 1.00 0.00 TIP3 O +ATOM 45235 H1 TIP3 6990 -25.109 39.536 54.085 1.00 0.00 TIP3 H +ATOM 45236 H2 TIP3 6990 -23.916 38.965 53.272 1.00 0.00 TIP3 H +ATOM 45237 OH2 TIP3 6991 -36.992 36.352 48.726 1.00 0.00 TIP3 O +ATOM 45238 H1 TIP3 6991 -37.116 36.346 47.753 1.00 0.00 TIP3 H +ATOM 45239 H2 TIP3 6991 -37.366 35.484 48.961 1.00 0.00 TIP3 H +ATOM 45240 OH2 TIP3 6992 -33.298 38.490 52.365 1.00 0.00 TIP3 O +ATOM 45241 H1 TIP3 6992 -32.895 39.253 51.911 1.00 0.00 TIP3 H +ATOM 45242 H2 TIP3 6992 -34.256 38.582 52.125 1.00 0.00 TIP3 H +ATOM 45243 OH2 TIP3 6993 -32.435 36.087 52.806 1.00 0.00 TIP3 O +ATOM 45244 H1 TIP3 6993 -32.818 36.999 52.872 1.00 0.00 TIP3 H +ATOM 45245 H2 TIP3 6993 -33.225 35.619 52.456 1.00 0.00 TIP3 H +ATOM 45246 OH2 TIP3 6994 -28.699 39.257 55.335 1.00 0.00 TIP3 O +ATOM 45247 H1 TIP3 6994 -29.460 39.691 55.722 1.00 0.00 TIP3 H +ATOM 45248 H2 TIP3 6994 -28.244 39.015 56.157 1.00 0.00 TIP3 H +ATOM 45249 OH2 TIP3 6995 -26.680 37.966 57.662 1.00 0.00 TIP3 O +ATOM 45250 H1 TIP3 6995 -26.959 37.034 57.496 1.00 0.00 TIP3 H +ATOM 45251 H2 TIP3 6995 -27.207 38.241 58.429 1.00 0.00 TIP3 H +ATOM 45252 OH2 TIP3 6996 -37.166 39.300 56.773 1.00 0.00 TIP3 O +ATOM 45253 H1 TIP3 6996 -36.941 38.677 56.060 1.00 0.00 TIP3 H +ATOM 45254 H2 TIP3 6996 -37.209 38.726 57.555 1.00 0.00 TIP3 H +ATOM 45255 OH2 TIP3 6997 -32.232 35.542 55.529 1.00 0.00 TIP3 O +ATOM 45256 H1 TIP3 6997 -31.618 34.770 55.581 1.00 0.00 TIP3 H +ATOM 45257 H2 TIP3 6997 -32.392 35.570 54.573 1.00 0.00 TIP3 H +ATOM 45258 OH2 TIP3 6998 -31.866 36.988 57.716 1.00 0.00 TIP3 O +ATOM 45259 H1 TIP3 6998 -32.102 36.540 56.871 1.00 0.00 TIP3 H +ATOM 45260 H2 TIP3 6998 -32.438 37.790 57.670 1.00 0.00 TIP3 H +ATOM 45261 OH2 TIP3 6999 -24.047 39.100 39.053 1.00 0.00 TIP3 O +ATOM 45262 H1 TIP3 6999 -23.522 38.720 39.780 1.00 0.00 TIP3 H +ATOM 45263 H2 TIP3 6999 -24.945 38.748 39.174 1.00 0.00 TIP3 H +ATOM 45264 OH2 TIP3 7000 -21.302 36.038 57.640 1.00 0.00 TIP3 O +ATOM 45265 H1 TIP3 7000 -21.303 35.304 56.980 1.00 0.00 TIP3 H +ATOM 45266 H2 TIP3 7000 -21.474 36.767 57.007 1.00 0.00 TIP3 H +ATOM 45267 OH2 TIP3 7001 -23.890 37.908 44.085 1.00 0.00 TIP3 O +ATOM 45268 H1 TIP3 7001 -23.648 37.518 44.953 1.00 0.00 TIP3 H +ATOM 45269 H2 TIP3 7001 -24.440 37.227 43.678 1.00 0.00 TIP3 H +ATOM 45270 OH2 TIP3 7002 -38.278 38.696 48.658 1.00 0.00 TIP3 O +ATOM 45271 H1 TIP3 7002 -37.856 37.852 48.925 1.00 0.00 TIP3 H +ATOM 45272 H2 TIP3 7002 -38.094 39.263 49.393 1.00 0.00 TIP3 H +ATOM 45273 OH2 TIP3 7003 -22.065 38.126 55.932 1.00 0.00 TIP3 O +ATOM 45274 H1 TIP3 7003 -22.996 38.386 55.846 1.00 0.00 TIP3 H +ATOM 45275 H2 TIP3 7003 -21.993 37.475 55.215 1.00 0.00 TIP3 H +ATOM 45276 OH2 TIP3 7004 -22.086 37.873 40.650 1.00 0.00 TIP3 O +ATOM 45277 H1 TIP3 7004 -21.647 37.240 40.057 1.00 0.00 TIP3 H +ATOM 45278 H2 TIP3 7004 -21.424 38.595 40.733 1.00 0.00 TIP3 H +ATOM 45279 OH2 TIP3 7005 -39.767 37.781 42.919 1.00 0.00 TIP3 O +ATOM 45280 H1 TIP3 7005 -40.549 37.952 43.487 1.00 0.00 TIP3 H +ATOM 45281 H2 TIP3 7005 -39.232 38.573 42.901 1.00 0.00 TIP3 H +ATOM 45282 OH2 TIP3 7006 40.665 36.516 52.120 1.00 0.00 TIP3 O +ATOM 45283 H1 TIP3 7006 39.888 36.269 52.656 1.00 0.00 TIP3 H +ATOM 45284 H2 TIP3 7006 40.209 37.200 51.581 1.00 0.00 TIP3 H +ATOM 45285 OH2 TIP3 7007 -22.974 36.466 53.490 1.00 0.00 TIP3 O +ATOM 45286 H1 TIP3 7007 -23.937 36.477 53.429 1.00 0.00 TIP3 H +ATOM 45287 H2 TIP3 7007 -22.806 35.498 53.472 1.00 0.00 TIP3 H +ATOM 45288 OH2 TIP3 7008 -29.634 37.546 48.206 1.00 0.00 TIP3 O +ATOM 45289 H1 TIP3 7008 -30.350 36.898 48.316 1.00 0.00 TIP3 H +ATOM 45290 H2 TIP3 7008 -29.086 37.092 47.554 1.00 0.00 TIP3 H +ATOM 45291 OH2 TIP3 7009 -24.539 35.674 48.203 1.00 0.00 TIP3 O +ATOM 45292 H1 TIP3 7009 -23.909 36.243 47.690 1.00 0.00 TIP3 H +ATOM 45293 H2 TIP3 7009 -25.406 36.050 47.927 1.00 0.00 TIP3 H +ATOM 45294 OH2 TIP3 7010 -22.911 36.799 46.410 1.00 0.00 TIP3 O +ATOM 45295 H1 TIP3 7010 -22.155 36.336 46.003 1.00 0.00 TIP3 H +ATOM 45296 H2 TIP3 7010 -22.423 37.658 46.554 1.00 0.00 TIP3 H +ATOM 45297 OH2 TIP3 7011 -37.220 36.258 45.913 1.00 0.00 TIP3 O +ATOM 45298 H1 TIP3 7011 -38.054 36.012 45.470 1.00 0.00 TIP3 H +ATOM 45299 H2 TIP3 7011 -36.806 35.367 45.884 1.00 0.00 TIP3 H +ATOM 45300 OH2 TIP3 7012 -38.355 36.046 41.385 1.00 0.00 TIP3 O +ATOM 45301 H1 TIP3 7012 -37.847 36.824 41.155 1.00 0.00 TIP3 H +ATOM 45302 H2 TIP3 7012 -38.954 36.335 42.116 1.00 0.00 TIP3 H +ATOM 45303 OH2 TIP3 7013 -32.754 36.194 45.723 1.00 0.00 TIP3 O +ATOM 45304 H1 TIP3 7013 -31.871 36.565 45.787 1.00 0.00 TIP3 H +ATOM 45305 H2 TIP3 7013 -32.961 35.893 46.621 1.00 0.00 TIP3 H +ATOM 45306 OH2 TIP3 7014 -27.129 36.168 47.382 1.00 0.00 TIP3 O +ATOM 45307 H1 TIP3 7014 -27.111 36.302 46.431 1.00 0.00 TIP3 H +ATOM 45308 H2 TIP3 7014 -27.552 35.286 47.493 1.00 0.00 TIP3 H +ATOM 45309 OH2 TIP3 7015 -25.821 36.178 43.025 1.00 0.00 TIP3 O +ATOM 45310 H1 TIP3 7015 -26.518 36.817 42.888 1.00 0.00 TIP3 H +ATOM 45311 H2 TIP3 7015 -26.270 35.358 43.334 1.00 0.00 TIP3 H +ATOM 45312 OH2 TIP3 7016 -36.687 37.987 40.163 1.00 0.00 TIP3 O +ATOM 45313 H1 TIP3 7016 -36.185 37.312 39.661 1.00 0.00 TIP3 H +ATOM 45314 H2 TIP3 7016 -35.998 38.201 40.821 1.00 0.00 TIP3 H +ATOM 45315 OH2 TIP3 7017 -31.407 38.218 42.695 1.00 0.00 TIP3 O +ATOM 45316 H1 TIP3 7017 -31.542 37.617 43.444 1.00 0.00 TIP3 H +ATOM 45317 H2 TIP3 7017 -31.686 39.070 43.062 1.00 0.00 TIP3 H +ATOM 45318 OH2 TIP3 7018 -37.382 36.730 55.414 1.00 0.00 TIP3 O +ATOM 45319 H1 TIP3 7018 -37.810 35.958 55.824 1.00 0.00 TIP3 H +ATOM 45320 H2 TIP3 7018 -36.488 36.687 55.834 1.00 0.00 TIP3 H +ATOM 45321 OH2 TIP3 7019 -35.402 36.140 57.082 1.00 0.00 TIP3 O +ATOM 45322 H1 TIP3 7019 -34.507 35.812 56.869 1.00 0.00 TIP3 H +ATOM 45323 H2 TIP3 7019 -35.774 35.341 57.492 1.00 0.00 TIP3 H +ATOM 45324 OH2 TIP3 7020 -27.050 35.381 57.250 1.00 0.00 TIP3 O +ATOM 45325 H1 TIP3 7020 -26.923 34.889 58.086 1.00 0.00 TIP3 H +ATOM 45326 H2 TIP3 7020 -26.118 35.469 56.928 1.00 0.00 TIP3 H +ATOM 45327 OH2 TIP3 7021 -3.553 38.716 50.385 1.00 0.00 TIP3 O +ATOM 45328 H1 TIP3 7021 -3.325 39.179 51.222 1.00 0.00 TIP3 H +ATOM 45329 H2 TIP3 7021 -2.958 39.145 49.767 1.00 0.00 TIP3 H +ATOM 45330 OH2 TIP3 7022 -15.772 39.533 47.309 1.00 0.00 TIP3 O +ATOM 45331 H1 TIP3 7022 -15.792 40.386 46.853 1.00 0.00 TIP3 H +ATOM 45332 H2 TIP3 7022 -16.216 38.987 46.627 1.00 0.00 TIP3 H +ATOM 45333 OH2 TIP3 7023 -7.774 39.008 45.820 1.00 0.00 TIP3 O +ATOM 45334 H1 TIP3 7023 -7.117 39.091 46.537 1.00 0.00 TIP3 H +ATOM 45335 H2 TIP3 7023 -7.725 39.893 45.417 1.00 0.00 TIP3 H +ATOM 45336 OH2 TIP3 7024 -2.995 -40.678 52.789 1.00 0.00 TIP3 O +ATOM 45337 H1 TIP3 7024 -3.333 -39.796 52.536 1.00 0.00 TIP3 H +ATOM 45338 H2 TIP3 7024 -2.800 -40.496 53.720 1.00 0.00 TIP3 H +ATOM 45339 OH2 TIP3 7025 -17.070 38.334 51.319 1.00 0.00 TIP3 O +ATOM 45340 H1 TIP3 7025 -17.454 38.776 50.553 1.00 0.00 TIP3 H +ATOM 45341 H2 TIP3 7025 -17.733 38.507 52.053 1.00 0.00 TIP3 H +ATOM 45342 OH2 TIP3 7026 -6.053 38.623 47.714 1.00 0.00 TIP3 O +ATOM 45343 H1 TIP3 7026 -6.564 38.142 48.379 1.00 0.00 TIP3 H +ATOM 45344 H2 TIP3 7026 -5.646 39.351 48.214 1.00 0.00 TIP3 H +ATOM 45345 OH2 TIP3 7027 -5.873 37.806 51.462 1.00 0.00 TIP3 O +ATOM 45346 H1 TIP3 7027 -6.722 38.205 51.193 1.00 0.00 TIP3 H +ATOM 45347 H2 TIP3 7027 -5.223 38.191 50.831 1.00 0.00 TIP3 H +ATOM 45348 OH2 TIP3 7028 -12.993 35.779 48.785 1.00 0.00 TIP3 O +ATOM 45349 H1 TIP3 7028 -13.107 34.816 48.694 1.00 0.00 TIP3 H +ATOM 45350 H2 TIP3 7028 -13.882 36.050 49.085 1.00 0.00 TIP3 H +ATOM 45351 OH2 TIP3 7029 -4.573 35.727 41.876 1.00 0.00 TIP3 O +ATOM 45352 H1 TIP3 7029 -5.531 35.844 42.083 1.00 0.00 TIP3 H +ATOM 45353 H2 TIP3 7029 -4.380 36.558 41.404 1.00 0.00 TIP3 H +ATOM 45354 OH2 TIP3 7030 -15.547 36.711 49.490 1.00 0.00 TIP3 O +ATOM 45355 H1 TIP3 7030 -16.462 36.505 49.178 1.00 0.00 TIP3 H +ATOM 45356 H2 TIP3 7030 -15.721 37.498 50.011 1.00 0.00 TIP3 H +ATOM 45357 OH2 TIP3 7031 -10.947 36.359 52.943 1.00 0.00 TIP3 O +ATOM 45358 H1 TIP3 7031 -10.532 35.953 53.728 1.00 0.00 TIP3 H +ATOM 45359 H2 TIP3 7031 -11.912 36.237 53.108 1.00 0.00 TIP3 H +ATOM 45360 OH2 TIP3 7032 -11.235 38.897 40.309 1.00 0.00 TIP3 O +ATOM 45361 H1 TIP3 7032 -11.713 38.902 41.164 1.00 0.00 TIP3 H +ATOM 45362 H2 TIP3 7032 -11.656 38.103 39.926 1.00 0.00 TIP3 H +ATOM 45363 OH2 TIP3 7033 -14.568 39.147 39.393 1.00 0.00 TIP3 O +ATOM 45364 H1 TIP3 7033 -15.003 38.932 40.230 1.00 0.00 TIP3 H +ATOM 45365 H2 TIP3 7033 -15.196 39.751 38.991 1.00 0.00 TIP3 H +ATOM 45366 OH2 TIP3 7034 -21.249 38.701 46.497 1.00 0.00 TIP3 O +ATOM 45367 H1 TIP3 7034 -20.667 39.177 47.135 1.00 0.00 TIP3 H +ATOM 45368 H2 TIP3 7034 -20.715 38.662 45.686 1.00 0.00 TIP3 H +ATOM 45369 OH2 TIP3 7035 -20.167 -40.883 41.722 1.00 0.00 TIP3 O +ATOM 45370 H1 TIP3 7035 -19.529 -40.300 41.282 1.00 0.00 TIP3 H +ATOM 45371 H2 TIP3 7035 -20.646 -40.245 42.277 1.00 0.00 TIP3 H +ATOM 45372 OH2 TIP3 7036 -12.997 38.825 46.781 1.00 0.00 TIP3 O +ATOM 45373 H1 TIP3 7036 -13.868 39.241 46.947 1.00 0.00 TIP3 H +ATOM 45374 H2 TIP3 7036 -12.390 39.219 47.434 1.00 0.00 TIP3 H +ATOM 45375 OH2 TIP3 7037 -8.509 38.586 49.938 1.00 0.00 TIP3 O +ATOM 45376 H1 TIP3 7037 -9.210 38.654 50.634 1.00 0.00 TIP3 H +ATOM 45377 H2 TIP3 7037 -9.036 38.365 49.153 1.00 0.00 TIP3 H +ATOM 45378 OH2 TIP3 7038 -16.697 38.260 44.963 1.00 0.00 TIP3 O +ATOM 45379 H1 TIP3 7038 -17.021 37.350 45.048 1.00 0.00 TIP3 H +ATOM 45380 H2 TIP3 7038 -15.875 38.173 44.469 1.00 0.00 TIP3 H +ATOM 45381 OH2 TIP3 7039 -8.631 39.595 40.819 1.00 0.00 TIP3 O +ATOM 45382 H1 TIP3 7039 -9.618 39.517 40.768 1.00 0.00 TIP3 H +ATOM 45383 H2 TIP3 7039 -8.494 40.337 41.420 1.00 0.00 TIP3 H +ATOM 45384 OH2 TIP3 7040 -18.717 39.187 53.248 1.00 0.00 TIP3 O +ATOM 45385 H1 TIP3 7040 -19.620 39.535 53.288 1.00 0.00 TIP3 H +ATOM 45386 H2 TIP3 7040 -18.828 38.390 53.798 1.00 0.00 TIP3 H +ATOM 45387 OH2 TIP3 7041 -9.980 38.792 52.206 1.00 0.00 TIP3 O +ATOM 45388 H1 TIP3 7041 -9.398 39.066 52.923 1.00 0.00 TIP3 H +ATOM 45389 H2 TIP3 7041 -10.370 37.974 52.578 1.00 0.00 TIP3 H +ATOM 45390 OH2 TIP3 7042 -9.061 38.227 43.254 1.00 0.00 TIP3 O +ATOM 45391 H1 TIP3 7042 -9.057 38.885 42.546 1.00 0.00 TIP3 H +ATOM 45392 H2 TIP3 7042 -8.880 38.851 43.990 1.00 0.00 TIP3 H +ATOM 45393 OH2 TIP3 7043 -11.162 37.402 44.973 1.00 0.00 TIP3 O +ATOM 45394 H1 TIP3 7043 -11.474 37.928 45.740 1.00 0.00 TIP3 H +ATOM 45395 H2 TIP3 7043 -10.439 37.959 44.615 1.00 0.00 TIP3 H +ATOM 45396 OH2 TIP3 7044 -15.524 38.449 41.791 1.00 0.00 TIP3 O +ATOM 45397 H1 TIP3 7044 -15.567 39.349 42.160 1.00 0.00 TIP3 H +ATOM 45398 H2 TIP3 7044 -14.605 38.191 42.016 1.00 0.00 TIP3 H +ATOM 45399 OH2 TIP3 7045 -5.414 38.938 54.124 1.00 0.00 TIP3 O +ATOM 45400 H1 TIP3 7045 -6.245 39.423 54.167 1.00 0.00 TIP3 H +ATOM 45401 H2 TIP3 7045 -5.097 38.995 53.211 1.00 0.00 TIP3 H +ATOM 45402 OH2 TIP3 7046 -18.068 36.318 48.778 1.00 0.00 TIP3 O +ATOM 45403 H1 TIP3 7046 -18.256 36.412 47.818 1.00 0.00 TIP3 H +ATOM 45404 H2 TIP3 7046 -18.485 35.453 48.972 1.00 0.00 TIP3 H +ATOM 45405 OH2 TIP3 7047 -14.417 38.562 52.396 1.00 0.00 TIP3 O +ATOM 45406 H1 TIP3 7047 -13.815 38.874 51.706 1.00 0.00 TIP3 H +ATOM 45407 H2 TIP3 7047 -15.258 38.302 51.983 1.00 0.00 TIP3 H +ATOM 45408 OH2 TIP3 7048 -13.612 36.066 52.850 1.00 0.00 TIP3 O +ATOM 45409 H1 TIP3 7048 -13.838 37.011 52.761 1.00 0.00 TIP3 H +ATOM 45410 H2 TIP3 7048 -14.353 35.640 52.381 1.00 0.00 TIP3 H +ATOM 45411 OH2 TIP3 7049 -9.724 39.331 55.308 1.00 0.00 TIP3 O +ATOM 45412 H1 TIP3 7049 -10.532 39.640 55.720 1.00 0.00 TIP3 H +ATOM 45413 H2 TIP3 7049 -9.289 38.992 56.122 1.00 0.00 TIP3 H +ATOM 45414 OH2 TIP3 7050 -8.338 38.005 57.296 1.00 0.00 TIP3 O +ATOM 45415 H1 TIP3 7050 -8.110 37.062 57.408 1.00 0.00 TIP3 H +ATOM 45416 H2 TIP3 7050 -8.205 38.221 58.244 1.00 0.00 TIP3 H +ATOM 45417 OH2 TIP3 7051 -18.307 39.302 56.705 1.00 0.00 TIP3 O +ATOM 45418 H1 TIP3 7051 -18.143 38.580 56.068 1.00 0.00 TIP3 H +ATOM 45419 H2 TIP3 7051 -18.433 38.813 57.538 1.00 0.00 TIP3 H +ATOM 45420 OH2 TIP3 7052 -13.438 35.500 55.540 1.00 0.00 TIP3 O +ATOM 45421 H1 TIP3 7052 -12.757 34.799 55.587 1.00 0.00 TIP3 H +ATOM 45422 H2 TIP3 7052 -13.530 35.576 54.569 1.00 0.00 TIP3 H +ATOM 45423 OH2 TIP3 7053 -12.981 37.009 57.696 1.00 0.00 TIP3 O +ATOM 45424 H1 TIP3 7053 -13.237 36.553 56.860 1.00 0.00 TIP3 H +ATOM 45425 H2 TIP3 7053 -13.600 37.782 57.680 1.00 0.00 TIP3 H +ATOM 45426 OH2 TIP3 7054 -5.305 39.122 39.107 1.00 0.00 TIP3 O +ATOM 45427 H1 TIP3 7054 -4.669 38.759 39.771 1.00 0.00 TIP3 H +ATOM 45428 H2 TIP3 7054 -6.107 38.586 39.232 1.00 0.00 TIP3 H +ATOM 45429 OH2 TIP3 7055 -2.473 36.073 57.613 1.00 0.00 TIP3 O +ATOM 45430 H1 TIP3 7055 -2.172 35.472 56.920 1.00 0.00 TIP3 H +ATOM 45431 H2 TIP3 7055 -2.563 36.919 57.097 1.00 0.00 TIP3 H +ATOM 45432 OH2 TIP3 7056 -4.952 37.902 44.043 1.00 0.00 TIP3 O +ATOM 45433 H1 TIP3 7056 -4.823 37.536 44.947 1.00 0.00 TIP3 H +ATOM 45434 H2 TIP3 7056 -5.628 37.301 43.687 1.00 0.00 TIP3 H +ATOM 45435 OH2 TIP3 7057 -19.457 38.627 48.603 1.00 0.00 TIP3 O +ATOM 45436 H1 TIP3 7057 -19.007 37.826 48.915 1.00 0.00 TIP3 H +ATOM 45437 H2 TIP3 7057 -19.227 39.320 49.196 1.00 0.00 TIP3 H +ATOM 45438 OH2 TIP3 7058 -3.142 38.042 55.912 1.00 0.00 TIP3 O +ATOM 45439 H1 TIP3 7058 -4.050 38.407 55.949 1.00 0.00 TIP3 H +ATOM 45440 H2 TIP3 7058 -3.182 37.560 55.078 1.00 0.00 TIP3 H +ATOM 45441 OH2 TIP3 7059 -3.278 37.897 40.652 1.00 0.00 TIP3 O +ATOM 45442 H1 TIP3 7059 -2.832 37.204 40.123 1.00 0.00 TIP3 H +ATOM 45443 H2 TIP3 7059 -2.558 38.548 40.805 1.00 0.00 TIP3 H +ATOM 45444 OH2 TIP3 7060 -20.873 37.934 43.801 1.00 0.00 TIP3 O +ATOM 45445 H1 TIP3 7060 -21.818 38.149 43.692 1.00 0.00 TIP3 H +ATOM 45446 H2 TIP3 7060 -20.511 38.465 43.071 1.00 0.00 TIP3 H +ATOM 45447 OH2 TIP3 7061 -20.817 36.802 52.017 1.00 0.00 TIP3 O +ATOM 45448 H1 TIP3 7061 -21.498 36.496 52.673 1.00 0.00 TIP3 H +ATOM 45449 H2 TIP3 7061 -21.394 37.381 51.489 1.00 0.00 TIP3 H +ATOM 45450 OH2 TIP3 7062 -4.157 36.199 53.816 1.00 0.00 TIP3 O +ATOM 45451 H1 TIP3 7062 -5.005 36.496 53.424 1.00 0.00 TIP3 H +ATOM 45452 H2 TIP3 7062 -4.073 35.342 53.358 1.00 0.00 TIP3 H +ATOM 45453 OH2 TIP3 7063 -10.769 37.579 48.222 1.00 0.00 TIP3 O +ATOM 45454 H1 TIP3 7063 -11.462 36.928 48.446 1.00 0.00 TIP3 H +ATOM 45455 H2 TIP3 7063 -10.260 37.102 47.545 1.00 0.00 TIP3 H +ATOM 45456 OH2 TIP3 7064 -5.647 35.676 48.190 1.00 0.00 TIP3 O +ATOM 45457 H1 TIP3 7064 -5.067 36.275 47.654 1.00 0.00 TIP3 H +ATOM 45458 H2 TIP3 7064 -6.539 36.009 47.934 1.00 0.00 TIP3 H +ATOM 45459 OH2 TIP3 7065 -4.004 36.883 46.385 1.00 0.00 TIP3 O +ATOM 45460 H1 TIP3 7065 -3.290 36.337 45.992 1.00 0.00 TIP3 H +ATOM 45461 H2 TIP3 7065 -3.522 37.722 46.556 1.00 0.00 TIP3 H +ATOM 45462 OH2 TIP3 7066 -18.375 36.176 45.872 1.00 0.00 TIP3 O +ATOM 45463 H1 TIP3 7066 -19.261 36.024 45.489 1.00 0.00 TIP3 H +ATOM 45464 H2 TIP3 7066 -18.003 35.279 45.927 1.00 0.00 TIP3 H +ATOM 45465 OH2 TIP3 7067 -19.574 36.023 41.722 1.00 0.00 TIP3 O +ATOM 45466 H1 TIP3 7067 -19.208 36.713 41.129 1.00 0.00 TIP3 H +ATOM 45467 H2 TIP3 7067 -20.257 36.562 42.174 1.00 0.00 TIP3 H +ATOM 45468 OH2 TIP3 7068 -13.998 36.131 45.743 1.00 0.00 TIP3 O +ATOM 45469 H1 TIP3 7068 -13.090 36.471 45.659 1.00 0.00 TIP3 H +ATOM 45470 H2 TIP3 7068 -13.985 35.920 46.682 1.00 0.00 TIP3 H +ATOM 45471 OH2 TIP3 7069 -8.194 36.273 47.319 1.00 0.00 TIP3 O +ATOM 45472 H1 TIP3 7069 -8.310 36.325 46.364 1.00 0.00 TIP3 H +ATOM 45473 H2 TIP3 7069 -8.558 35.378 47.562 1.00 0.00 TIP3 H +ATOM 45474 OH2 TIP3 7070 -6.987 36.157 43.004 1.00 0.00 TIP3 O +ATOM 45475 H1 TIP3 7070 -7.738 36.777 42.941 1.00 0.00 TIP3 H +ATOM 45476 H2 TIP3 7070 -7.416 35.333 43.327 1.00 0.00 TIP3 H +ATOM 45477 OH2 TIP3 7071 -17.830 37.913 40.216 1.00 0.00 TIP3 O +ATOM 45478 H1 TIP3 7071 -17.316 37.347 39.613 1.00 0.00 TIP3 H +ATOM 45479 H2 TIP3 7071 -17.112 38.257 40.789 1.00 0.00 TIP3 H +ATOM 45480 OH2 TIP3 7072 -12.784 38.257 42.608 1.00 0.00 TIP3 O +ATOM 45481 H1 TIP3 7072 -12.501 37.636 43.303 1.00 0.00 TIP3 H +ATOM 45482 H2 TIP3 7072 -12.745 39.083 43.102 1.00 0.00 TIP3 H +ATOM 45483 OH2 TIP3 7073 -18.536 36.822 55.404 1.00 0.00 TIP3 O +ATOM 45484 H1 TIP3 7073 -18.982 36.034 55.769 1.00 0.00 TIP3 H +ATOM 45485 H2 TIP3 7073 -17.664 36.711 55.840 1.00 0.00 TIP3 H +ATOM 45486 OH2 TIP3 7074 -16.565 36.140 57.094 1.00 0.00 TIP3 O +ATOM 45487 H1 TIP3 7074 -15.686 35.803 56.843 1.00 0.00 TIP3 H +ATOM 45488 H2 TIP3 7074 -16.959 35.325 57.469 1.00 0.00 TIP3 H +ATOM 45489 OH2 TIP3 7075 -8.147 35.244 57.169 1.00 0.00 TIP3 O +ATOM 45490 H1 TIP3 7075 -8.056 35.054 58.125 1.00 0.00 TIP3 H +ATOM 45491 H2 TIP3 7075 -7.250 35.478 56.899 1.00 0.00 TIP3 H +ATOM 45492 OH2 TIP3 7076 15.296 38.746 50.353 1.00 0.00 TIP3 O +ATOM 45493 H1 TIP3 7076 15.541 39.151 51.213 1.00 0.00 TIP3 H +ATOM 45494 H2 TIP3 7076 15.911 39.200 49.763 1.00 0.00 TIP3 H +ATOM 45495 OH2 TIP3 7077 3.166 39.471 47.262 1.00 0.00 TIP3 O +ATOM 45496 H1 TIP3 7077 3.035 40.417 47.106 1.00 0.00 TIP3 H +ATOM 45497 H2 TIP3 7077 2.521 38.987 46.717 1.00 0.00 TIP3 H +ATOM 45498 OH2 TIP3 7078 10.904 39.571 45.424 1.00 0.00 TIP3 O +ATOM 45499 H1 TIP3 7078 11.428 39.262 46.209 1.00 0.00 TIP3 H +ATOM 45500 H2 TIP3 7078 11.488 40.278 45.123 1.00 0.00 TIP3 H +ATOM 45501 OH2 TIP3 7079 15.816 -40.656 52.786 1.00 0.00 TIP3 O +ATOM 45502 H1 TIP3 7079 15.490 -39.775 52.534 1.00 0.00 TIP3 H +ATOM 45503 H2 TIP3 7079 16.068 -40.490 53.708 1.00 0.00 TIP3 H +ATOM 45504 OH2 TIP3 7080 1.863 38.430 51.276 1.00 0.00 TIP3 O +ATOM 45505 H1 TIP3 7080 1.677 39.094 50.616 1.00 0.00 TIP3 H +ATOM 45506 H2 TIP3 7080 1.341 38.748 52.063 1.00 0.00 TIP3 H +ATOM 45507 OH2 TIP3 7081 12.461 38.740 47.513 1.00 0.00 TIP3 O +ATOM 45508 H1 TIP3 7081 12.324 38.138 48.255 1.00 0.00 TIP3 H +ATOM 45509 H2 TIP3 7081 13.096 39.350 47.945 1.00 0.00 TIP3 H +ATOM 45510 OH2 TIP3 7082 12.952 37.745 51.379 1.00 0.00 TIP3 O +ATOM 45511 H1 TIP3 7082 12.134 38.245 51.209 1.00 0.00 TIP3 H +ATOM 45512 H2 TIP3 7082 13.622 38.193 50.809 1.00 0.00 TIP3 H +ATOM 45513 OH2 TIP3 7083 5.795 35.754 48.872 1.00 0.00 TIP3 O +ATOM 45514 H1 TIP3 7083 5.633 34.790 48.805 1.00 0.00 TIP3 H +ATOM 45515 H2 TIP3 7083 4.919 36.057 49.204 1.00 0.00 TIP3 H +ATOM 45516 OH2 TIP3 7084 14.250 35.690 41.868 1.00 0.00 TIP3 O +ATOM 45517 H1 TIP3 7084 13.308 35.872 42.071 1.00 0.00 TIP3 H +ATOM 45518 H2 TIP3 7084 14.506 36.524 41.418 1.00 0.00 TIP3 H +ATOM 45519 OH2 TIP3 7085 3.255 36.703 49.491 1.00 0.00 TIP3 O +ATOM 45520 H1 TIP3 7085 2.325 36.550 49.212 1.00 0.00 TIP3 H +ATOM 45521 H2 TIP3 7085 3.129 37.461 50.091 1.00 0.00 TIP3 H +ATOM 45522 OH2 TIP3 7086 7.895 36.301 52.915 1.00 0.00 TIP3 O +ATOM 45523 H1 TIP3 7086 8.306 35.987 53.735 1.00 0.00 TIP3 H +ATOM 45524 H2 TIP3 7086 6.922 36.269 53.095 1.00 0.00 TIP3 H +ATOM 45525 OH2 TIP3 7087 7.612 38.894 40.274 1.00 0.00 TIP3 O +ATOM 45526 H1 TIP3 7087 7.180 38.903 41.151 1.00 0.00 TIP3 H +ATOM 45527 H2 TIP3 7087 7.197 38.100 39.889 1.00 0.00 TIP3 H +ATOM 45528 OH2 TIP3 7088 4.323 39.184 39.455 1.00 0.00 TIP3 O +ATOM 45529 H1 TIP3 7088 3.814 38.886 40.216 1.00 0.00 TIP3 H +ATOM 45530 H2 TIP3 7088 3.695 39.701 38.958 1.00 0.00 TIP3 H +ATOM 45531 OH2 TIP3 7089 -2.331 39.124 46.516 1.00 0.00 TIP3 O +ATOM 45532 H1 TIP3 7089 -1.728 38.926 47.263 1.00 0.00 TIP3 H +ATOM 45533 H2 TIP3 7089 -1.960 38.645 45.744 1.00 0.00 TIP3 H +ATOM 45534 OH2 TIP3 7090 -1.283 -40.897 41.654 1.00 0.00 TIP3 O +ATOM 45535 H1 TIP3 7090 -0.649 -40.290 41.269 1.00 0.00 TIP3 H +ATOM 45536 H2 TIP3 7090 -1.788 -40.283 42.222 1.00 0.00 TIP3 H +ATOM 45537 OH2 TIP3 7091 5.738 39.333 46.715 1.00 0.00 TIP3 O +ATOM 45538 H1 TIP3 7091 4.817 39.412 47.076 1.00 0.00 TIP3 H +ATOM 45539 H2 TIP3 7091 6.260 39.669 47.476 1.00 0.00 TIP3 H +ATOM 45540 OH2 TIP3 7092 10.390 38.639 49.971 1.00 0.00 TIP3 O +ATOM 45541 H1 TIP3 7092 9.681 38.696 50.664 1.00 0.00 TIP3 H +ATOM 45542 H2 TIP3 7092 9.847 38.340 49.215 1.00 0.00 TIP3 H +ATOM 45543 OH2 TIP3 7093 2.189 38.261 44.985 1.00 0.00 TIP3 O +ATOM 45544 H1 TIP3 7093 1.761 37.374 45.053 1.00 0.00 TIP3 H +ATOM 45545 H2 TIP3 7093 2.950 38.042 44.425 1.00 0.00 TIP3 H +ATOM 45546 OH2 TIP3 7094 10.207 39.516 41.023 1.00 0.00 TIP3 O +ATOM 45547 H1 TIP3 7094 9.286 39.594 40.675 1.00 0.00 TIP3 H +ATOM 45548 H2 TIP3 7094 10.511 40.437 41.022 1.00 0.00 TIP3 H +ATOM 45549 OH2 TIP3 7095 0.074 39.079 53.158 1.00 0.00 TIP3 O +ATOM 45550 H1 TIP3 7095 -0.715 39.592 53.345 1.00 0.00 TIP3 H +ATOM 45551 H2 TIP3 7095 0.073 38.428 53.868 1.00 0.00 TIP3 H +ATOM 45552 OH2 TIP3 7096 8.858 38.766 52.188 1.00 0.00 TIP3 O +ATOM 45553 H1 TIP3 7096 9.428 39.096 52.893 1.00 0.00 TIP3 H +ATOM 45554 H2 TIP3 7096 8.443 38.005 52.631 1.00 0.00 TIP3 H +ATOM 45555 OH2 TIP3 7097 9.564 38.609 43.389 1.00 0.00 TIP3 O +ATOM 45556 H1 TIP3 7097 9.881 38.951 42.527 1.00 0.00 TIP3 H +ATOM 45557 H2 TIP3 7097 10.190 38.998 44.037 1.00 0.00 TIP3 H +ATOM 45558 OH2 TIP3 7098 7.782 37.425 44.864 1.00 0.00 TIP3 O +ATOM 45559 H1 TIP3 7098 7.539 38.223 45.353 1.00 0.00 TIP3 H +ATOM 45560 H2 TIP3 7098 8.527 37.864 44.382 1.00 0.00 TIP3 H +ATOM 45561 OH2 TIP3 7099 3.309 38.416 41.855 1.00 0.00 TIP3 O +ATOM 45562 H1 TIP3 7099 3.338 39.346 42.082 1.00 0.00 TIP3 H +ATOM 45563 H2 TIP3 7099 4.249 38.134 41.937 1.00 0.00 TIP3 H +ATOM 45564 OH2 TIP3 7100 13.379 38.904 54.138 1.00 0.00 TIP3 O +ATOM 45565 H1 TIP3 7100 12.603 39.470 54.127 1.00 0.00 TIP3 H +ATOM 45566 H2 TIP3 7100 13.786 39.005 53.264 1.00 0.00 TIP3 H +ATOM 45567 OH2 TIP3 7101 0.671 36.311 48.766 1.00 0.00 TIP3 O +ATOM 45568 H1 TIP3 7101 0.591 36.345 47.785 1.00 0.00 TIP3 H +ATOM 45569 H2 TIP3 7101 0.350 35.411 48.949 1.00 0.00 TIP3 H +ATOM 45570 OH2 TIP3 7102 4.446 38.383 52.202 1.00 0.00 TIP3 O +ATOM 45571 H1 TIP3 7102 4.976 39.095 51.816 1.00 0.00 TIP3 H +ATOM 45572 H2 TIP3 7102 3.512 38.586 52.014 1.00 0.00 TIP3 H +ATOM 45573 OH2 TIP3 7103 5.253 36.061 52.867 1.00 0.00 TIP3 O +ATOM 45574 H1 TIP3 7103 5.020 37.023 52.779 1.00 0.00 TIP3 H +ATOM 45575 H2 TIP3 7103 4.486 35.687 52.409 1.00 0.00 TIP3 H +ATOM 45576 OH2 TIP3 7104 9.197 39.314 55.369 1.00 0.00 TIP3 O +ATOM 45577 H1 TIP3 7104 8.293 39.647 55.563 1.00 0.00 TIP3 H +ATOM 45578 H2 TIP3 7104 9.482 39.057 56.254 1.00 0.00 TIP3 H +ATOM 45579 OH2 TIP3 7105 10.942 37.993 57.622 1.00 0.00 TIP3 O +ATOM 45580 H1 TIP3 7105 10.728 37.041 57.500 1.00 0.00 TIP3 H +ATOM 45581 H2 TIP3 7105 10.555 38.217 58.478 1.00 0.00 TIP3 H +ATOM 45582 OH2 TIP3 7106 0.491 39.261 56.662 1.00 0.00 TIP3 O +ATOM 45583 H1 TIP3 7106 0.871 38.643 56.012 1.00 0.00 TIP3 H +ATOM 45584 H2 TIP3 7106 0.437 38.747 57.489 1.00 0.00 TIP3 H +ATOM 45585 OH2 TIP3 7107 5.448 35.423 55.559 1.00 0.00 TIP3 O +ATOM 45586 H1 TIP3 7107 6.161 34.779 55.483 1.00 0.00 TIP3 H +ATOM 45587 H2 TIP3 7107 5.344 35.684 54.619 1.00 0.00 TIP3 H +ATOM 45588 OH2 TIP3 7108 5.824 37.000 57.722 1.00 0.00 TIP3 O +ATOM 45589 H1 TIP3 7108 5.610 36.576 56.860 1.00 0.00 TIP3 H +ATOM 45590 H2 TIP3 7108 5.270 37.805 57.659 1.00 0.00 TIP3 H +ATOM 45591 OH2 TIP3 7109 13.574 39.102 39.061 1.00 0.00 TIP3 O +ATOM 45592 H1 TIP3 7109 14.182 38.750 39.745 1.00 0.00 TIP3 H +ATOM 45593 H2 TIP3 7109 12.720 38.682 39.214 1.00 0.00 TIP3 H +ATOM 45594 OH2 TIP3 7110 16.176 35.959 57.578 1.00 0.00 TIP3 O +ATOM 45595 H1 TIP3 7110 16.522 35.298 56.965 1.00 0.00 TIP3 H +ATOM 45596 H2 TIP3 7110 16.220 36.782 57.065 1.00 0.00 TIP3 H +ATOM 45597 OH2 TIP3 7111 13.860 37.916 44.091 1.00 0.00 TIP3 O +ATOM 45598 H1 TIP3 7111 14.059 37.493 44.953 1.00 0.00 TIP3 H +ATOM 45599 H2 TIP3 7111 13.271 37.275 43.662 1.00 0.00 TIP3 H +ATOM 45600 OH2 TIP3 7112 -0.527 38.729 48.536 1.00 0.00 TIP3 O +ATOM 45601 H1 TIP3 7112 -0.196 37.859 48.847 1.00 0.00 TIP3 H +ATOM 45602 H2 TIP3 7112 -0.386 39.274 49.299 1.00 0.00 TIP3 H +ATOM 45603 OH2 TIP3 7113 15.703 38.144 55.903 1.00 0.00 TIP3 O +ATOM 45604 H1 TIP3 7113 14.759 38.381 55.927 1.00 0.00 TIP3 H +ATOM 45605 H2 TIP3 7113 15.697 37.502 55.182 1.00 0.00 TIP3 H +ATOM 45606 OH2 TIP3 7114 15.563 37.899 40.616 1.00 0.00 TIP3 O +ATOM 45607 H1 TIP3 7114 16.081 37.234 40.125 1.00 0.00 TIP3 H +ATOM 45608 H2 TIP3 7114 16.269 38.577 40.773 1.00 0.00 TIP3 H +ATOM 45609 OH2 TIP3 7115 -2.012 38.149 43.911 1.00 0.00 TIP3 O +ATOM 45610 H1 TIP3 7115 -2.961 38.120 43.680 1.00 0.00 TIP3 H +ATOM 45611 H2 TIP3 7115 -1.669 38.406 43.037 1.00 0.00 TIP3 H +ATOM 45612 OH2 TIP3 7116 -2.151 36.660 52.006 1.00 0.00 TIP3 O +ATOM 45613 H1 TIP3 7116 -2.791 36.599 52.744 1.00 0.00 TIP3 H +ATOM 45614 H2 TIP3 7116 -2.549 37.408 51.514 1.00 0.00 TIP3 H +ATOM 45615 OH2 TIP3 7117 14.711 36.198 53.821 1.00 0.00 TIP3 O +ATOM 45616 H1 TIP3 7117 13.852 36.436 53.427 1.00 0.00 TIP3 H +ATOM 45617 H2 TIP3 7117 14.871 35.344 53.365 1.00 0.00 TIP3 H +ATOM 45618 OH2 TIP3 7118 8.500 37.495 48.503 1.00 0.00 TIP3 O +ATOM 45619 H1 TIP3 7118 7.838 36.860 48.814 1.00 0.00 TIP3 H +ATOM 45620 H2 TIP3 7118 8.988 36.995 47.812 1.00 0.00 TIP3 H +ATOM 45621 OH2 TIP3 7119 13.192 35.677 48.198 1.00 0.00 TIP3 O +ATOM 45622 H1 TIP3 7119 13.805 36.248 47.666 1.00 0.00 TIP3 H +ATOM 45623 H2 TIP3 7119 12.321 36.030 47.941 1.00 0.00 TIP3 H +ATOM 45624 OH2 TIP3 7120 14.864 36.892 46.443 1.00 0.00 TIP3 O +ATOM 45625 H1 TIP3 7120 15.578 36.367 46.011 1.00 0.00 TIP3 H +ATOM 45626 H2 TIP3 7120 15.353 37.747 46.557 1.00 0.00 TIP3 H +ATOM 45627 OH2 TIP3 7121 0.495 36.208 45.912 1.00 0.00 TIP3 O +ATOM 45628 H1 TIP3 7121 -0.341 36.005 45.447 1.00 0.00 TIP3 H +ATOM 45629 H2 TIP3 7121 0.899 35.317 45.892 1.00 0.00 TIP3 H +ATOM 45630 OH2 TIP3 7122 -0.733 35.976 41.661 1.00 0.00 TIP3 O +ATOM 45631 H1 TIP3 7122 -0.293 36.691 41.164 1.00 0.00 TIP3 H +ATOM 45632 H2 TIP3 7122 -1.381 36.478 42.181 1.00 0.00 TIP3 H +ATOM 45633 OH2 TIP3 7123 4.713 36.195 45.734 1.00 0.00 TIP3 O +ATOM 45634 H1 TIP3 7123 5.633 36.169 45.438 1.00 0.00 TIP3 H +ATOM 45635 H2 TIP3 7123 4.697 35.768 46.601 1.00 0.00 TIP3 H +ATOM 45636 OH2 TIP3 7124 10.520 36.186 47.290 1.00 0.00 TIP3 O +ATOM 45637 H1 TIP3 7124 10.655 36.234 46.339 1.00 0.00 TIP3 H +ATOM 45638 H2 TIP3 7124 10.294 35.249 47.470 1.00 0.00 TIP3 H +ATOM 45639 OH2 TIP3 7125 11.861 36.203 43.057 1.00 0.00 TIP3 O +ATOM 45640 H1 TIP3 7125 11.102 36.767 42.871 1.00 0.00 TIP3 H +ATOM 45641 H2 TIP3 7125 11.447 35.349 43.330 1.00 0.00 TIP3 H +ATOM 45642 OH2 TIP3 7126 1.032 37.994 40.196 1.00 0.00 TIP3 O +ATOM 45643 H1 TIP3 7126 1.489 37.306 39.679 1.00 0.00 TIP3 H +ATOM 45644 H2 TIP3 7126 1.748 38.191 40.822 1.00 0.00 TIP3 H +ATOM 45645 OH2 TIP3 7127 6.079 38.229 42.638 1.00 0.00 TIP3 O +ATOM 45646 H1 TIP3 7127 6.407 37.607 43.311 1.00 0.00 TIP3 H +ATOM 45647 H2 TIP3 7127 6.140 39.079 43.073 1.00 0.00 TIP3 H +ATOM 45648 OH2 TIP3 7128 0.302 36.714 55.363 1.00 0.00 TIP3 O +ATOM 45649 H1 TIP3 7128 -0.101 36.015 55.889 1.00 0.00 TIP3 H +ATOM 45650 H2 TIP3 7128 1.174 36.779 55.816 1.00 0.00 TIP3 H +ATOM 45651 OH2 TIP3 7129 2.338 36.154 57.092 1.00 0.00 TIP3 O +ATOM 45652 H1 TIP3 7129 3.206 35.814 56.819 1.00 0.00 TIP3 H +ATOM 45653 H2 TIP3 7129 1.936 35.359 57.483 1.00 0.00 TIP3 H +ATOM 45654 OH2 TIP3 7130 10.709 35.358 57.229 1.00 0.00 TIP3 O +ATOM 45655 H1 TIP3 7130 10.840 34.959 58.113 1.00 0.00 TIP3 H +ATOM 45656 H2 TIP3 7130 11.633 35.385 56.903 1.00 0.00 TIP3 H +ATOM 45657 OH2 TIP3 7131 34.071 38.843 50.317 1.00 0.00 TIP3 O +ATOM 45658 H1 TIP3 7131 34.370 39.137 51.210 1.00 0.00 TIP3 H +ATOM 45659 H2 TIP3 7131 34.824 39.103 49.776 1.00 0.00 TIP3 H +ATOM 45660 OH2 TIP3 7132 21.865 39.587 47.406 1.00 0.00 TIP3 O +ATOM 45661 H1 TIP3 7132 21.983 40.382 46.875 1.00 0.00 TIP3 H +ATOM 45662 H2 TIP3 7132 21.532 38.978 46.689 1.00 0.00 TIP3 H +ATOM 45663 OH2 TIP3 7133 29.720 39.625 45.389 1.00 0.00 TIP3 O +ATOM 45664 H1 TIP3 7133 30.203 39.196 46.147 1.00 0.00 TIP3 H +ATOM 45665 H2 TIP3 7133 30.382 40.268 45.121 1.00 0.00 TIP3 H +ATOM 45666 OH2 TIP3 7134 34.717 -40.639 52.735 1.00 0.00 TIP3 O +ATOM 45667 H1 TIP3 7134 34.326 -39.752 52.595 1.00 0.00 TIP3 H +ATOM 45668 H2 TIP3 7134 34.887 -40.594 53.695 1.00 0.00 TIP3 H +ATOM 45669 OH2 TIP3 7135 20.824 38.638 51.309 1.00 0.00 TIP3 O +ATOM 45670 H1 TIP3 7135 20.336 38.978 50.548 1.00 0.00 TIP3 H +ATOM 45671 H2 TIP3 7135 20.149 38.723 52.039 1.00 0.00 TIP3 H +ATOM 45672 OH2 TIP3 7136 31.246 38.878 47.669 1.00 0.00 TIP3 O +ATOM 45673 H1 TIP3 7136 31.164 38.111 48.254 1.00 0.00 TIP3 H +ATOM 45674 H2 TIP3 7136 32.026 39.310 48.046 1.00 0.00 TIP3 H +ATOM 45675 OH2 TIP3 7137 31.755 37.741 51.338 1.00 0.00 TIP3 O +ATOM 45676 H1 TIP3 7137 30.971 38.286 51.147 1.00 0.00 TIP3 H +ATOM 45677 H2 TIP3 7137 32.482 38.146 50.807 1.00 0.00 TIP3 H +ATOM 45678 OH2 TIP3 7138 24.507 35.707 48.465 1.00 0.00 TIP3 O +ATOM 45679 H1 TIP3 7138 24.473 34.784 48.728 1.00 0.00 TIP3 H +ATOM 45680 H2 TIP3 7138 23.912 36.118 49.116 1.00 0.00 TIP3 H +ATOM 45681 OH2 TIP3 7139 33.132 35.670 41.827 1.00 0.00 TIP3 O +ATOM 45682 H1 TIP3 7139 32.183 35.821 42.035 1.00 0.00 TIP3 H +ATOM 45683 H2 TIP3 7139 33.333 36.546 41.449 1.00 0.00 TIP3 H +ATOM 45684 OH2 TIP3 7140 22.107 36.694 49.578 1.00 0.00 TIP3 O +ATOM 45685 H1 TIP3 7140 21.219 36.537 49.183 1.00 0.00 TIP3 H +ATOM 45686 H2 TIP3 7140 21.990 37.553 49.983 1.00 0.00 TIP3 H +ATOM 45687 OH2 TIP3 7141 26.808 36.399 53.310 1.00 0.00 TIP3 O +ATOM 45688 H1 TIP3 7141 27.153 35.738 53.922 1.00 0.00 TIP3 H +ATOM 45689 H2 TIP3 7141 25.855 36.212 53.139 1.00 0.00 TIP3 H +ATOM 45690 OH2 TIP3 7142 26.517 38.874 40.319 1.00 0.00 TIP3 O +ATOM 45691 H1 TIP3 7142 26.028 38.889 41.172 1.00 0.00 TIP3 H +ATOM 45692 H2 TIP3 7142 26.049 38.121 39.915 1.00 0.00 TIP3 H +ATOM 45693 OH2 TIP3 7143 23.591 39.119 39.639 1.00 0.00 TIP3 O +ATOM 45694 H1 TIP3 7143 22.894 38.860 40.284 1.00 0.00 TIP3 H +ATOM 45695 H2 TIP3 7143 22.986 39.572 39.013 1.00 0.00 TIP3 H +ATOM 45696 OH2 TIP3 7144 16.494 39.009 46.528 1.00 0.00 TIP3 O +ATOM 45697 H1 TIP3 7144 17.204 39.013 47.207 1.00 0.00 TIP3 H +ATOM 45698 H2 TIP3 7144 16.959 38.718 45.715 1.00 0.00 TIP3 H +ATOM 45699 OH2 TIP3 7145 17.429 -40.866 41.619 1.00 0.00 TIP3 O +ATOM 45700 H1 TIP3 7145 18.215 -40.385 41.321 1.00 0.00 TIP3 H +ATOM 45701 H2 TIP3 7145 17.070 -40.260 42.289 1.00 0.00 TIP3 H +ATOM 45702 OH2 TIP3 7146 24.702 38.988 46.685 1.00 0.00 TIP3 O +ATOM 45703 H1 TIP3 7146 23.808 39.182 47.002 1.00 0.00 TIP3 H +ATOM 45704 H2 TIP3 7146 25.326 39.053 47.439 1.00 0.00 TIP3 H +ATOM 45705 OH2 TIP3 7147 29.191 38.633 49.940 1.00 0.00 TIP3 O +ATOM 45706 H1 TIP3 7147 28.477 38.614 50.621 1.00 0.00 TIP3 H +ATOM 45707 H2 TIP3 7147 28.672 38.354 49.165 1.00 0.00 TIP3 H +ATOM 45708 OH2 TIP3 7148 21.323 38.147 45.345 1.00 0.00 TIP3 O +ATOM 45709 H1 TIP3 7148 20.659 37.513 44.983 1.00 0.00 TIP3 H +ATOM 45710 H2 TIP3 7148 21.739 38.298 44.492 1.00 0.00 TIP3 H +ATOM 45711 OH2 TIP3 7149 29.081 39.526 40.963 1.00 0.00 TIP3 O +ATOM 45712 H1 TIP3 7149 28.121 39.583 40.704 1.00 0.00 TIP3 H +ATOM 45713 H2 TIP3 7149 29.349 40.436 41.120 1.00 0.00 TIP3 H +ATOM 45714 OH2 TIP3 7150 19.010 39.181 53.283 1.00 0.00 TIP3 O +ATOM 45715 H1 TIP3 7150 18.111 39.534 53.295 1.00 0.00 TIP3 H +ATOM 45716 H2 TIP3 7150 18.895 38.387 53.823 1.00 0.00 TIP3 H +ATOM 45717 OH2 TIP3 7151 27.693 39.022 52.429 1.00 0.00 TIP3 O +ATOM 45718 H1 TIP3 7151 28.412 38.981 53.045 1.00 0.00 TIP3 H +ATOM 45719 H2 TIP3 7151 27.343 38.101 52.467 1.00 0.00 TIP3 H +ATOM 45720 OH2 TIP3 7152 28.405 38.562 43.397 1.00 0.00 TIP3 O +ATOM 45721 H1 TIP3 7152 28.741 38.918 42.555 1.00 0.00 TIP3 H +ATOM 45722 H2 TIP3 7152 29.023 38.917 44.074 1.00 0.00 TIP3 H +ATOM 45723 OH2 TIP3 7153 26.447 37.421 44.901 1.00 0.00 TIP3 O +ATOM 45724 H1 TIP3 7153 26.276 37.876 45.762 1.00 0.00 TIP3 H +ATOM 45725 H2 TIP3 7153 27.231 37.941 44.597 1.00 0.00 TIP3 H +ATOM 45726 OH2 TIP3 7154 22.337 38.485 41.715 1.00 0.00 TIP3 O +ATOM 45727 H1 TIP3 7154 22.095 39.297 42.177 1.00 0.00 TIP3 H +ATOM 45728 H2 TIP3 7154 23.173 38.180 42.093 1.00 0.00 TIP3 H +ATOM 45729 OH2 TIP3 7155 32.275 39.068 54.201 1.00 0.00 TIP3 O +ATOM 45730 H1 TIP3 7155 31.405 39.454 54.089 1.00 0.00 TIP3 H +ATOM 45731 H2 TIP3 7155 32.629 38.922 53.307 1.00 0.00 TIP3 H +ATOM 45732 OH2 TIP3 7156 19.574 36.330 48.783 1.00 0.00 TIP3 O +ATOM 45733 H1 TIP3 7156 19.470 36.354 47.792 1.00 0.00 TIP3 H +ATOM 45734 H2 TIP3 7156 19.192 35.449 48.973 1.00 0.00 TIP3 H +ATOM 45735 OH2 TIP3 7157 23.269 38.757 52.348 1.00 0.00 TIP3 O +ATOM 45736 H1 TIP3 7157 23.927 38.745 51.634 1.00 0.00 TIP3 H +ATOM 45737 H2 TIP3 7157 22.421 38.426 51.979 1.00 0.00 TIP3 H +ATOM 45738 OH2 TIP3 7158 24.090 36.098 52.882 1.00 0.00 TIP3 O +ATOM 45739 H1 TIP3 7158 23.952 37.039 52.709 1.00 0.00 TIP3 H +ATOM 45740 H2 TIP3 7158 23.385 35.681 52.365 1.00 0.00 TIP3 H +ATOM 45741 OH2 TIP3 7159 28.055 39.409 55.417 1.00 0.00 TIP3 O +ATOM 45742 H1 TIP3 7159 27.157 39.617 55.666 1.00 0.00 TIP3 H +ATOM 45743 H2 TIP3 7159 28.396 39.024 56.235 1.00 0.00 TIP3 H +ATOM 45744 OH2 TIP3 7160 29.720 38.015 57.602 1.00 0.00 TIP3 O +ATOM 45745 H1 TIP3 7160 29.598 37.039 57.521 1.00 0.00 TIP3 H +ATOM 45746 H2 TIP3 7160 29.445 38.209 58.510 1.00 0.00 TIP3 H +ATOM 45747 OH2 TIP3 7161 19.430 39.305 56.738 1.00 0.00 TIP3 O +ATOM 45748 H1 TIP3 7161 19.577 38.605 56.074 1.00 0.00 TIP3 H +ATOM 45749 H2 TIP3 7161 19.271 38.801 57.553 1.00 0.00 TIP3 H +ATOM 45750 OH2 TIP3 7162 24.291 35.491 55.569 1.00 0.00 TIP3 O +ATOM 45751 H1 TIP3 7162 24.963 34.786 55.557 1.00 0.00 TIP3 H +ATOM 45752 H2 TIP3 7162 24.195 35.625 54.602 1.00 0.00 TIP3 H +ATOM 45753 OH2 TIP3 7163 24.694 37.020 57.722 1.00 0.00 TIP3 O +ATOM 45754 H1 TIP3 7163 24.487 36.561 56.876 1.00 0.00 TIP3 H +ATOM 45755 H2 TIP3 7163 24.113 37.806 57.650 1.00 0.00 TIP3 H +ATOM 45756 OH2 TIP3 7164 32.429 39.116 39.093 1.00 0.00 TIP3 O +ATOM 45757 H1 TIP3 7164 33.036 38.742 39.767 1.00 0.00 TIP3 H +ATOM 45758 H2 TIP3 7164 31.593 38.659 39.242 1.00 0.00 TIP3 H +ATOM 45759 OH2 TIP3 7165 35.130 35.972 57.650 1.00 0.00 TIP3 O +ATOM 45760 H1 TIP3 7165 35.337 35.370 56.907 1.00 0.00 TIP3 H +ATOM 45761 H2 TIP3 7165 35.100 36.762 57.073 1.00 0.00 TIP3 H +ATOM 45762 OH2 TIP3 7166 33.024 37.967 43.864 1.00 0.00 TIP3 O +ATOM 45763 H1 TIP3 7166 32.958 37.703 44.806 1.00 0.00 TIP3 H +ATOM 45764 H2 TIP3 7166 32.201 37.515 43.623 1.00 0.00 TIP3 H +ATOM 45765 OH2 TIP3 7167 18.248 38.708 48.584 1.00 0.00 TIP3 O +ATOM 45766 H1 TIP3 7167 18.637 37.861 48.873 1.00 0.00 TIP3 H +ATOM 45767 H2 TIP3 7167 18.478 39.314 49.271 1.00 0.00 TIP3 H +ATOM 45768 OH2 TIP3 7168 34.538 38.273 55.911 1.00 0.00 TIP3 O +ATOM 45769 H1 TIP3 7168 33.575 38.350 55.876 1.00 0.00 TIP3 H +ATOM 45770 H2 TIP3 7168 34.655 37.483 55.336 1.00 0.00 TIP3 H +ATOM 45771 OH2 TIP3 7169 34.436 37.883 40.675 1.00 0.00 TIP3 O +ATOM 45772 H1 TIP3 7169 34.898 37.218 40.119 1.00 0.00 TIP3 H +ATOM 45773 H2 TIP3 7169 35.150 38.550 40.790 1.00 0.00 TIP3 H +ATOM 45774 OH2 TIP3 7170 16.773 38.166 43.943 1.00 0.00 TIP3 O +ATOM 45775 H1 TIP3 7170 15.864 38.153 43.599 1.00 0.00 TIP3 H +ATOM 45776 H2 TIP3 7170 17.263 38.372 43.114 1.00 0.00 TIP3 H +ATOM 45777 OH2 TIP3 7171 16.790 36.673 52.045 1.00 0.00 TIP3 O +ATOM 45778 H1 TIP3 7171 16.127 36.459 52.727 1.00 0.00 TIP3 H +ATOM 45779 H2 TIP3 7171 16.312 37.352 51.522 1.00 0.00 TIP3 H +ATOM 45780 OH2 TIP3 7172 32.862 36.435 53.724 1.00 0.00 TIP3 O +ATOM 45781 H1 TIP3 7172 32.163 36.393 53.069 1.00 0.00 TIP3 H +ATOM 45782 H2 TIP3 7172 33.488 35.724 53.449 1.00 0.00 TIP3 H +ATOM 45783 OH2 TIP3 7173 26.923 37.643 47.645 1.00 0.00 TIP3 O +ATOM 45784 H1 TIP3 7173 26.459 37.249 48.422 1.00 0.00 TIP3 H +ATOM 45785 H2 TIP3 7173 27.615 36.975 47.509 1.00 0.00 TIP3 H +ATOM 45786 OH2 TIP3 7174 32.000 35.743 48.304 1.00 0.00 TIP3 O +ATOM 45787 H1 TIP3 7174 32.628 36.207 47.684 1.00 0.00 TIP3 H +ATOM 45788 H2 TIP3 7174 31.150 36.019 47.900 1.00 0.00 TIP3 H +ATOM 45789 OH2 TIP3 7175 33.872 36.877 46.614 1.00 0.00 TIP3 O +ATOM 45790 H1 TIP3 7175 34.468 36.367 46.024 1.00 0.00 TIP3 H +ATOM 45791 H2 TIP3 7175 34.253 37.770 46.540 1.00 0.00 TIP3 H +ATOM 45792 OH2 TIP3 7176 19.219 36.121 46.103 1.00 0.00 TIP3 O +ATOM 45793 H1 TIP3 7176 18.573 36.098 45.375 1.00 0.00 TIP3 H +ATOM 45794 H2 TIP3 7176 19.767 35.357 45.859 1.00 0.00 TIP3 H +ATOM 45795 OH2 TIP3 7177 17.875 35.917 41.411 1.00 0.00 TIP3 O +ATOM 45796 H1 TIP3 7177 18.613 36.546 41.235 1.00 0.00 TIP3 H +ATOM 45797 H2 TIP3 7177 17.526 36.420 42.169 1.00 0.00 TIP3 H +ATOM 45798 OH2 TIP3 7178 23.797 36.045 45.737 1.00 0.00 TIP3 O +ATOM 45799 H1 TIP3 7178 24.625 36.552 45.686 1.00 0.00 TIP3 H +ATOM 45800 H2 TIP3 7178 23.739 35.968 46.698 1.00 0.00 TIP3 H +ATOM 45801 OH2 TIP3 7179 29.153 36.161 47.590 1.00 0.00 TIP3 O +ATOM 45802 H1 TIP3 7179 29.514 36.333 46.689 1.00 0.00 TIP3 H +ATOM 45803 H2 TIP3 7179 28.944 35.213 47.530 1.00 0.00 TIP3 H +ATOM 45804 OH2 TIP3 7180 30.492 36.056 42.554 1.00 0.00 TIP3 O +ATOM 45805 H1 TIP3 7180 30.035 36.799 42.973 1.00 0.00 TIP3 H +ATOM 45806 H2 TIP3 7180 30.334 35.412 43.286 1.00 0.00 TIP3 H +ATOM 45807 OH2 TIP3 7181 19.845 38.000 39.988 1.00 0.00 TIP3 O +ATOM 45808 H1 TIP3 7181 20.411 37.309 39.618 1.00 0.00 TIP3 H +ATOM 45809 H2 TIP3 7181 20.359 38.194 40.800 1.00 0.00 TIP3 H +ATOM 45810 OH2 TIP3 7182 25.122 38.266 42.622 1.00 0.00 TIP3 O +ATOM 45811 H1 TIP3 7182 25.210 37.618 43.353 1.00 0.00 TIP3 H +ATOM 45812 H2 TIP3 7182 24.908 39.063 43.116 1.00 0.00 TIP3 H +ATOM 45813 OH2 TIP3 7183 19.170 36.775 55.390 1.00 0.00 TIP3 O +ATOM 45814 H1 TIP3 7183 18.734 36.011 55.809 1.00 0.00 TIP3 H +ATOM 45815 H2 TIP3 7183 20.057 36.720 55.813 1.00 0.00 TIP3 H +ATOM 45816 OH2 TIP3 7184 21.177 36.146 57.073 1.00 0.00 TIP3 O +ATOM 45817 H1 TIP3 7184 22.057 35.807 56.819 1.00 0.00 TIP3 H +ATOM 45818 H2 TIP3 7184 20.801 35.339 57.478 1.00 0.00 TIP3 H +ATOM 45819 OH2 TIP3 7185 29.585 35.393 57.207 1.00 0.00 TIP3 O +ATOM 45820 H1 TIP3 7185 29.656 34.940 58.067 1.00 0.00 TIP3 H +ATOM 45821 H2 TIP3 7185 30.518 35.394 56.893 1.00 0.00 TIP3 H +ATOM 45822 OH2 TIP3 7186 39.417 38.600 51.239 1.00 0.00 TIP3 O +ATOM 45823 H1 TIP3 7186 39.296 39.273 50.571 1.00 0.00 TIP3 H +ATOM 45824 H2 TIP3 7186 38.862 38.870 52.003 1.00 0.00 TIP3 H +ATOM 45825 OH2 TIP3 7187 35.378 39.097 46.477 1.00 0.00 TIP3 O +ATOM 45826 H1 TIP3 7187 36.001 38.974 47.230 1.00 0.00 TIP3 H +ATOM 45827 H2 TIP3 7187 35.821 38.669 45.716 1.00 0.00 TIP3 H +ATOM 45828 OH2 TIP3 7188 36.356 -40.881 41.697 1.00 0.00 TIP3 O +ATOM 45829 H1 TIP3 7188 37.012 -40.286 41.303 1.00 0.00 TIP3 H +ATOM 45830 H2 TIP3 7188 35.833 -40.250 42.224 1.00 0.00 TIP3 H +ATOM 45831 OH2 TIP3 7189 -40.769 38.055 45.159 1.00 0.00 TIP3 O +ATOM 45832 H1 TIP3 7189 -40.882 37.088 45.155 1.00 0.00 TIP3 H +ATOM 45833 H2 TIP3 7189 -39.880 38.065 44.760 1.00 0.00 TIP3 H +ATOM 45834 OH2 TIP3 7190 37.800 39.192 53.321 1.00 0.00 TIP3 O +ATOM 45835 H1 TIP3 7190 36.897 39.506 53.235 1.00 0.00 TIP3 H +ATOM 45836 H2 TIP3 7190 37.673 38.369 53.810 1.00 0.00 TIP3 H +ATOM 45837 OH2 TIP3 7191 38.433 36.396 48.728 1.00 0.00 TIP3 O +ATOM 45838 H1 TIP3 7191 38.293 36.410 47.755 1.00 0.00 TIP3 H +ATOM 45839 H2 TIP3 7191 38.071 35.529 48.984 1.00 0.00 TIP3 H +ATOM 45840 OH2 TIP3 7192 38.354 39.390 56.757 1.00 0.00 TIP3 O +ATOM 45841 H1 TIP3 7192 38.492 38.714 56.048 1.00 0.00 TIP3 H +ATOM 45842 H2 TIP3 7192 38.213 38.812 57.523 1.00 0.00 TIP3 H +ATOM 45843 OH2 TIP3 7193 37.016 38.732 48.624 1.00 0.00 TIP3 O +ATOM 45844 H1 TIP3 7193 37.462 37.877 48.836 1.00 0.00 TIP3 H +ATOM 45845 H2 TIP3 7193 37.479 39.316 49.197 1.00 0.00 TIP3 H +ATOM 45846 OH2 TIP3 7194 35.740 38.096 43.913 1.00 0.00 TIP3 O +ATOM 45847 H1 TIP3 7194 34.781 38.072 43.672 1.00 0.00 TIP3 H +ATOM 45848 H2 TIP3 7194 36.105 38.436 43.075 1.00 0.00 TIP3 H +ATOM 45849 OH2 TIP3 7195 35.648 36.734 51.917 1.00 0.00 TIP3 O +ATOM 45850 H1 TIP3 7195 35.165 36.460 52.732 1.00 0.00 TIP3 H +ATOM 45851 H2 TIP3 7195 35.079 37.398 51.511 1.00 0.00 TIP3 H +ATOM 45852 OH2 TIP3 7196 37.828 36.044 46.156 1.00 0.00 TIP3 O +ATOM 45853 H1 TIP3 7196 37.268 35.943 45.366 1.00 0.00 TIP3 H +ATOM 45854 H2 TIP3 7196 38.622 35.536 45.919 1.00 0.00 TIP3 H +ATOM 45855 OH2 TIP3 7197 36.674 36.028 41.454 1.00 0.00 TIP3 O +ATOM 45856 H1 TIP3 7197 37.442 36.598 41.271 1.00 0.00 TIP3 H +ATOM 45857 H2 TIP3 7197 36.323 36.488 42.227 1.00 0.00 TIP3 H +ATOM 45858 OH2 TIP3 7198 38.695 37.889 40.489 1.00 0.00 TIP3 O +ATOM 45859 H1 TIP3 7198 39.000 37.026 40.186 1.00 0.00 TIP3 H +ATOM 45860 H2 TIP3 7198 39.381 38.118 41.145 1.00 0.00 TIP3 H +ATOM 45861 OH2 TIP3 7199 38.241 36.855 55.625 1.00 0.00 TIP3 O +ATOM 45862 H1 TIP3 7199 37.633 36.074 55.701 1.00 0.00 TIP3 H +ATOM 45863 H2 TIP3 7199 39.127 36.522 55.786 1.00 0.00 TIP3 H +ATOM 45864 OH2 TIP3 7200 -39.548 -33.140 63.765 1.00 0.00 TIP3 O +ATOM 45865 H1 TIP3 7200 -39.791 -32.229 63.527 1.00 0.00 TIP3 H +ATOM 45866 H2 TIP3 7200 -40.119 -33.722 63.250 1.00 0.00 TIP3 H +ATOM 45867 OH2 TIP3 7201 -26.749 -35.884 64.239 1.00 0.00 TIP3 O +ATOM 45868 H1 TIP3 7201 -26.549 -35.974 65.192 1.00 0.00 TIP3 H +ATOM 45869 H2 TIP3 7201 -26.293 -35.083 63.971 1.00 0.00 TIP3 H +ATOM 45870 OH2 TIP3 7202 -28.175 -27.642 63.355 1.00 0.00 TIP3 O +ATOM 45871 H1 TIP3 7202 -28.783 -27.863 62.649 1.00 0.00 TIP3 H +ATOM 45872 H2 TIP3 7202 -28.433 -26.704 63.521 1.00 0.00 TIP3 H +ATOM 45873 OH2 TIP3 7203 -38.781 -27.646 62.087 1.00 0.00 TIP3 O +ATOM 45874 H1 TIP3 7203 -38.907 -27.297 61.218 1.00 0.00 TIP3 H +ATOM 45875 H2 TIP3 7203 -38.569 -26.838 62.595 1.00 0.00 TIP3 H +ATOM 45876 OH2 TIP3 7204 -25.147 -26.998 63.886 1.00 0.00 TIP3 O +ATOM 45877 H1 TIP3 7204 -25.952 -26.861 63.336 1.00 0.00 TIP3 H +ATOM 45878 H2 TIP3 7204 -25.567 -26.779 64.741 1.00 0.00 TIP3 H +ATOM 45879 OH2 TIP3 7205 -29.504 -30.833 62.202 1.00 0.00 TIP3 O +ATOM 45880 H1 TIP3 7205 -30.188 -30.220 61.869 1.00 0.00 TIP3 H +ATOM 45881 H2 TIP3 7205 -28.810 -30.741 61.526 1.00 0.00 TIP3 H +ATOM 45882 OH2 TIP3 7206 -29.455 -32.281 59.213 1.00 0.00 TIP3 O +ATOM 45883 H1 TIP3 7206 -28.720 -32.213 59.845 1.00 0.00 TIP3 H +ATOM 45884 H2 TIP3 7206 -29.118 -32.961 58.624 1.00 0.00 TIP3 H +ATOM 45885 OH2 TIP3 7207 -26.122 -30.665 63.074 1.00 0.00 TIP3 O +ATOM 45886 H1 TIP3 7207 -26.930 -30.412 63.574 1.00 0.00 TIP3 H +ATOM 45887 H2 TIP3 7207 -25.671 -31.402 63.533 1.00 0.00 TIP3 H +ATOM 45888 OH2 TIP3 7208 -27.191 -31.409 60.733 1.00 0.00 TIP3 O +ATOM 45889 H1 TIP3 7208 -26.654 -31.212 61.530 1.00 0.00 TIP3 H +ATOM 45890 H2 TIP3 7208 -26.719 -30.887 60.040 1.00 0.00 TIP3 H +ATOM 45891 OH2 TIP3 7209 -29.897 -25.145 63.602 1.00 0.00 TIP3 O +ATOM 45892 H1 TIP3 7209 -28.995 -24.935 63.920 1.00 0.00 TIP3 H +ATOM 45893 H2 TIP3 7209 -30.266 -24.248 63.605 1.00 0.00 TIP3 H +ATOM 45894 OH2 TIP3 7210 -23.554 -39.673 60.642 1.00 0.00 TIP3 O +ATOM 45895 H1 TIP3 7210 -24.416 -39.419 61.036 1.00 0.00 TIP3 H +ATOM 45896 H2 TIP3 7210 -23.235 -38.825 60.284 1.00 0.00 TIP3 H +ATOM 45897 OH2 TIP3 7211 -35.463 -30.842 62.588 1.00 0.00 TIP3 O +ATOM 45898 H1 TIP3 7211 -35.929 -30.145 62.121 1.00 0.00 TIP3 H +ATOM 45899 H2 TIP3 7211 -36.039 -31.616 62.528 1.00 0.00 TIP3 H +ATOM 45900 OH2 TIP3 7212 -22.361 -25.330 59.025 1.00 0.00 TIP3 O +ATOM 45901 H1 TIP3 7212 -22.158 -24.391 59.176 1.00 0.00 TIP3 H +ATOM 45902 H2 TIP3 7212 -21.449 -25.676 59.069 1.00 0.00 TIP3 H +ATOM 45903 OH2 TIP3 7213 -30.200 -21.821 62.716 1.00 0.00 TIP3 O +ATOM 45904 H1 TIP3 7213 -30.089 -21.949 61.768 1.00 0.00 TIP3 H +ATOM 45905 H2 TIP3 7213 -29.977 -20.891 62.879 1.00 0.00 TIP3 H +ATOM 45906 OH2 TIP3 7214 -36.278 -23.483 63.813 1.00 0.00 TIP3 O +ATOM 45907 H1 TIP3 7214 -36.107 -23.433 64.760 1.00 0.00 TIP3 H +ATOM 45908 H2 TIP3 7214 -37.191 -23.209 63.900 1.00 0.00 TIP3 H +ATOM 45909 OH2 TIP3 7215 -27.085 -22.599 59.644 1.00 0.00 TIP3 O +ATOM 45910 H1 TIP3 7215 -26.511 -23.293 59.236 1.00 0.00 TIP3 H +ATOM 45911 H2 TIP3 7215 -26.925 -22.768 60.596 1.00 0.00 TIP3 H +ATOM 45912 OH2 TIP3 7216 -27.343 -22.165 62.307 1.00 0.00 TIP3 O +ATOM 45913 H1 TIP3 7216 -28.224 -22.491 62.525 1.00 0.00 TIP3 H +ATOM 45914 H2 TIP3 7216 -26.883 -22.937 62.737 1.00 0.00 TIP3 H +ATOM 45915 OH2 TIP3 7217 -25.679 -30.397 58.686 1.00 0.00 TIP3 O +ATOM 45916 H1 TIP3 7217 -25.854 -30.501 57.717 1.00 0.00 TIP3 H +ATOM 45917 H2 TIP3 7217 -24.843 -29.903 58.667 1.00 0.00 TIP3 H +ATOM 45918 OH2 TIP3 7218 -30.105 -36.491 59.119 1.00 0.00 TIP3 O +ATOM 45919 H1 TIP3 7218 -30.485 -36.543 60.017 1.00 0.00 TIP3 H +ATOM 45920 H2 TIP3 7218 -30.483 -37.320 58.775 1.00 0.00 TIP3 H +ATOM 45921 OH2 TIP3 7219 -34.255 -33.112 64.436 1.00 0.00 TIP3 O +ATOM 45922 H1 TIP3 7219 -35.142 -33.525 64.484 1.00 0.00 TIP3 H +ATOM 45923 H2 TIP3 7219 -33.907 -33.753 63.813 1.00 0.00 TIP3 H +ATOM 45924 OH2 TIP3 7220 -28.699 -32.990 63.426 1.00 0.00 TIP3 O +ATOM 45925 H1 TIP3 7220 -29.219 -32.290 62.946 1.00 0.00 TIP3 H +ATOM 45926 H2 TIP3 7220 -28.171 -33.330 62.693 1.00 0.00 TIP3 H +ATOM 45927 OH2 TIP3 7221 -33.359 -36.073 58.165 1.00 0.00 TIP3 O +ATOM 45928 H1 TIP3 7221 -33.721 -36.453 58.996 1.00 0.00 TIP3 H +ATOM 45929 H2 TIP3 7221 -34.154 -35.737 57.746 1.00 0.00 TIP3 H +ATOM 45930 OH2 TIP3 7222 -38.883 -35.563 60.655 1.00 0.00 TIP3 O +ATOM 45931 H1 TIP3 7222 -38.189 -35.071 60.170 1.00 0.00 TIP3 H +ATOM 45932 H2 TIP3 7222 -39.398 -34.884 61.102 1.00 0.00 TIP3 H +ATOM 45933 OH2 TIP3 7223 -37.155 -34.041 64.200 1.00 0.00 TIP3 O +ATOM 45934 H1 TIP3 7223 -38.070 -34.314 64.046 1.00 0.00 TIP3 H +ATOM 45935 H2 TIP3 7223 -36.726 -34.912 64.033 1.00 0.00 TIP3 H +ATOM 45936 OH2 TIP3 7224 -32.611 -34.144 61.294 1.00 0.00 TIP3 O +ATOM 45937 H1 TIP3 7224 -32.281 -34.351 62.188 1.00 0.00 TIP3 H +ATOM 45938 H2 TIP3 7224 -33.564 -33.956 61.452 1.00 0.00 TIP3 H +ATOM 45939 OH2 TIP3 7225 -34.751 -33.179 59.563 1.00 0.00 TIP3 O +ATOM 45940 H1 TIP3 7225 -35.190 -33.758 58.931 1.00 0.00 TIP3 H +ATOM 45941 H2 TIP3 7225 -33.854 -33.092 59.188 1.00 0.00 TIP3 H +ATOM 45942 OH2 TIP3 7226 -35.345 -37.507 63.981 1.00 0.00 TIP3 O +ATOM 45943 H1 TIP3 7226 -35.895 -38.202 63.639 1.00 0.00 TIP3 H +ATOM 45944 H2 TIP3 7226 -34.848 -37.143 63.243 1.00 0.00 TIP3 H +ATOM 45945 OH2 TIP3 7227 -31.282 -28.738 61.631 1.00 0.00 TIP3 O +ATOM 45946 H1 TIP3 7227 -32.076 -29.179 61.233 1.00 0.00 TIP3 H +ATOM 45947 H2 TIP3 7227 -31.557 -28.686 62.578 1.00 0.00 TIP3 H +ATOM 45948 OH2 TIP3 7228 -27.507 -35.965 59.822 1.00 0.00 TIP3 O +ATOM 45949 H1 TIP3 7228 -28.430 -35.783 59.538 1.00 0.00 TIP3 H +ATOM 45950 H2 TIP3 7228 -27.167 -35.091 60.117 1.00 0.00 TIP3 H +ATOM 45951 OH2 TIP3 7229 -26.719 -34.035 61.316 1.00 0.00 TIP3 O +ATOM 45952 H1 TIP3 7229 -25.860 -34.188 61.758 1.00 0.00 TIP3 H +ATOM 45953 H2 TIP3 7229 -26.602 -33.186 60.849 1.00 0.00 TIP3 H +ATOM 45954 OH2 TIP3 7230 -29.248 -27.303 60.497 1.00 0.00 TIP3 O +ATOM 45955 H1 TIP3 7230 -29.500 -26.473 60.955 1.00 0.00 TIP3 H +ATOM 45956 H2 TIP3 7230 -29.941 -27.921 60.816 1.00 0.00 TIP3 H +ATOM 45957 OH2 TIP3 7231 -21.954 -33.854 61.174 1.00 0.00 TIP3 O +ATOM 45958 H1 TIP3 7231 -22.420 -34.134 60.358 1.00 0.00 TIP3 H +ATOM 45959 H2 TIP3 7231 -21.799 -32.915 60.914 1.00 0.00 TIP3 H +ATOM 45960 OH2 TIP3 7232 -23.479 -25.092 61.534 1.00 0.00 TIP3 O +ATOM 45961 H1 TIP3 7232 -23.967 -25.859 61.872 1.00 0.00 TIP3 H +ATOM 45962 H2 TIP3 7232 -23.318 -25.311 60.607 1.00 0.00 TIP3 H +ATOM 45963 OH2 TIP3 7233 -38.145 -30.907 59.194 1.00 0.00 TIP3 O +ATOM 45964 H1 TIP3 7233 -37.471 -30.473 59.761 1.00 0.00 TIP3 H +ATOM 45965 H2 TIP3 7233 -38.937 -30.777 59.721 1.00 0.00 TIP3 H +ATOM 45966 OH2 TIP3 7234 -32.447 -28.409 64.027 1.00 0.00 TIP3 O +ATOM 45967 H1 TIP3 7234 -32.686 -27.483 64.254 1.00 0.00 TIP3 H +ATOM 45968 H2 TIP3 7234 -32.763 -28.850 64.832 1.00 0.00 TIP3 H +ATOM 45969 OH2 TIP3 7235 -33.667 -23.101 63.676 1.00 0.00 TIP3 O +ATOM 45970 H1 TIP3 7235 -34.645 -23.203 63.760 1.00 0.00 TIP3 H +ATOM 45971 H2 TIP3 7235 -33.442 -22.318 64.173 1.00 0.00 TIP3 H +ATOM 45972 OH2 TIP3 7236 -26.107 -26.951 59.319 1.00 0.00 TIP3 O +ATOM 45973 H1 TIP3 7236 -25.801 -27.386 60.141 1.00 0.00 TIP3 H +ATOM 45974 H2 TIP3 7236 -27.051 -27.144 59.452 1.00 0.00 TIP3 H +ATOM 45975 OH2 TIP3 7237 -21.669 -22.633 59.556 1.00 0.00 TIP3 O +ATOM 45976 H1 TIP3 7237 -20.932 -21.984 59.496 1.00 0.00 TIP3 H +ATOM 45977 H2 TIP3 7237 -22.353 -22.014 59.905 1.00 0.00 TIP3 H +ATOM 45978 OH2 TIP3 7238 -25.314 -28.405 61.464 1.00 0.00 TIP3 O +ATOM 45979 H1 TIP3 7238 -25.663 -29.046 62.100 1.00 0.00 TIP3 H +ATOM 45980 H2 TIP3 7238 -24.426 -28.251 61.828 1.00 0.00 TIP3 H +ATOM 45981 OH2 TIP3 7239 -31.965 -25.887 57.884 1.00 0.00 TIP3 O +ATOM 45982 H1 TIP3 7239 -31.881 -26.664 57.298 1.00 0.00 TIP3 H +ATOM 45983 H2 TIP3 7239 -32.436 -26.311 58.635 1.00 0.00 TIP3 H +ATOM 45984 OH2 TIP3 7240 -33.216 -26.385 60.303 1.00 0.00 TIP3 O +ATOM 45985 H1 TIP3 7240 -32.923 -26.887 61.074 1.00 0.00 TIP3 H +ATOM 45986 H2 TIP3 7240 -33.152 -25.460 60.642 1.00 0.00 TIP3 H +ATOM 45987 OH2 TIP3 7241 -36.744 -29.104 60.787 1.00 0.00 TIP3 O +ATOM 45988 H1 TIP3 7241 -37.362 -28.747 61.452 1.00 0.00 TIP3 H +ATOM 45989 H2 TIP3 7241 -36.205 -28.334 60.530 1.00 0.00 TIP3 H +ATOM 45990 OH2 TIP3 7242 -27.952 -36.994 62.214 1.00 0.00 TIP3 O +ATOM 45991 H1 TIP3 7242 -27.882 -36.456 61.396 1.00 0.00 TIP3 H +ATOM 45992 H2 TIP3 7242 -27.615 -36.372 62.899 1.00 0.00 TIP3 H +ATOM 45993 OH2 TIP3 7243 -30.457 -24.780 60.909 1.00 0.00 TIP3 O +ATOM 45994 H1 TIP3 7243 -31.247 -24.251 61.141 1.00 0.00 TIP3 H +ATOM 45995 H2 TIP3 7243 -29.849 -24.161 60.501 1.00 0.00 TIP3 H +ATOM 45996 OH2 TIP3 7244 -30.668 -34.763 62.933 1.00 0.00 TIP3 O +ATOM 45997 H1 TIP3 7244 -29.811 -34.466 63.219 1.00 0.00 TIP3 H +ATOM 45998 H2 TIP3 7244 -31.025 -35.282 63.698 1.00 0.00 TIP3 H +ATOM 45999 OH2 TIP3 7245 -29.395 -38.274 64.069 1.00 0.00 TIP3 O +ATOM 46000 H1 TIP3 7245 -30.102 -37.720 64.430 1.00 0.00 TIP3 H +ATOM 46001 H2 TIP3 7245 -29.078 -37.694 63.352 1.00 0.00 TIP3 H +ATOM 46002 OH2 TIP3 7246 -32.942 -23.693 61.064 1.00 0.00 TIP3 O +ATOM 46003 H1 TIP3 7246 -32.937 -22.885 60.512 1.00 0.00 TIP3 H +ATOM 46004 H2 TIP3 7246 -33.298 -23.345 61.912 1.00 0.00 TIP3 H +ATOM 46005 OH2 TIP3 7247 -34.286 -37.081 60.541 1.00 0.00 TIP3 O +ATOM 46006 H1 TIP3 7247 -34.539 -36.233 61.014 1.00 0.00 TIP3 H +ATOM 46007 H2 TIP3 7247 -33.383 -37.156 60.895 1.00 0.00 TIP3 H +ATOM 46008 OH2 TIP3 7248 -36.134 -26.533 59.618 1.00 0.00 TIP3 O +ATOM 46009 H1 TIP3 7248 -35.474 -25.984 60.080 1.00 0.00 TIP3 H +ATOM 46010 H2 TIP3 7248 -35.539 -26.998 58.992 1.00 0.00 TIP3 H +ATOM 46011 OH2 TIP3 7249 -37.804 -33.874 58.733 1.00 0.00 TIP3 O +ATOM 46012 H1 TIP3 7249 -37.735 -32.965 59.074 1.00 0.00 TIP3 H +ATOM 46013 H2 TIP3 7249 -38.731 -34.029 58.554 1.00 0.00 TIP3 H +ATOM 46014 OH2 TIP3 7250 -38.127 -25.365 63.580 1.00 0.00 TIP3 O +ATOM 46015 H1 TIP3 7250 -38.876 -24.760 63.640 1.00 0.00 TIP3 H +ATOM 46016 H2 TIP3 7250 -37.497 -24.764 63.139 1.00 0.00 TIP3 H +ATOM 46017 OH2 TIP3 7251 -29.976 -24.006 58.088 1.00 0.00 TIP3 O +ATOM 46018 H1 TIP3 7251 -30.666 -24.698 58.226 1.00 0.00 TIP3 H +ATOM 46019 H2 TIP3 7251 -29.256 -24.602 57.812 1.00 0.00 TIP3 H +ATOM 46020 OH2 TIP3 7252 -25.434 -24.326 58.195 1.00 0.00 TIP3 O +ATOM 46021 H1 TIP3 7252 -25.159 -25.086 58.736 1.00 0.00 TIP3 H +ATOM 46022 H2 TIP3 7252 -24.681 -24.171 57.594 1.00 0.00 TIP3 H +ATOM 46023 OH2 TIP3 7253 -34.606 -28.402 58.030 1.00 0.00 TIP3 O +ATOM 46024 H1 TIP3 7253 -34.398 -29.150 58.612 1.00 0.00 TIP3 H +ATOM 46025 H2 TIP3 7253 -33.821 -28.466 57.437 1.00 0.00 TIP3 H +ATOM 46026 OH2 TIP3 7254 -29.183 -27.237 57.758 1.00 0.00 TIP3 O +ATOM 46027 H1 TIP3 7254 -29.336 -27.195 58.722 1.00 0.00 TIP3 H +ATOM 46028 H2 TIP3 7254 -29.241 -28.220 57.648 1.00 0.00 TIP3 H +ATOM 46029 OH2 TIP3 7255 -33.337 -30.308 60.486 1.00 0.00 TIP3 O +ATOM 46030 H1 TIP3 7255 -33.893 -30.896 61.038 1.00 0.00 TIP3 H +ATOM 46031 H2 TIP3 7255 -33.006 -30.975 59.827 1.00 0.00 TIP3 H +ATOM 46032 OH2 TIP3 7256 -32.268 -32.070 58.648 1.00 0.00 TIP3 O +ATOM 46033 H1 TIP3 7256 -32.470 -32.208 57.698 1.00 0.00 TIP3 H +ATOM 46034 H2 TIP3 7256 -31.291 -32.099 58.697 1.00 0.00 TIP3 H +ATOM 46035 OH2 TIP3 7257 -22.915 -29.799 58.076 1.00 0.00 TIP3 O +ATOM 46036 H1 TIP3 7257 -23.091 -30.180 57.188 1.00 0.00 TIP3 H +ATOM 46037 H2 TIP3 7257 -22.851 -28.839 57.876 1.00 0.00 TIP3 H +ATOM 46038 OH2 TIP3 7258 -32.463 -21.347 59.730 1.00 0.00 TIP3 O +ATOM 46039 H1 TIP3 7258 -31.520 -21.593 59.651 1.00 0.00 TIP3 H +ATOM 46040 H2 TIP3 7258 -32.633 -20.961 58.857 1.00 0.00 TIP3 H +ATOM 46041 OH2 TIP3 7259 -38.692 -26.781 58.993 1.00 0.00 TIP3 O +ATOM 46042 H1 TIP3 7259 -37.774 -26.698 59.361 1.00 0.00 TIP3 H +ATOM 46043 H2 TIP3 7259 -38.575 -27.608 58.476 1.00 0.00 TIP3 H +ATOM 46044 OH2 TIP3 7260 40.259 -21.266 64.150 1.00 0.00 TIP3 O +ATOM 46045 H1 TIP3 7260 39.544 -21.775 63.758 1.00 0.00 TIP3 H +ATOM 46046 H2 TIP3 7260 40.584 -21.898 64.783 1.00 0.00 TIP3 H +ATOM 46047 OH2 TIP3 7261 -22.431 -28.831 62.047 1.00 0.00 TIP3 O +ATOM 46048 H1 TIP3 7261 -21.521 -28.482 62.158 1.00 0.00 TIP3 H +ATOM 46049 H2 TIP3 7261 -22.397 -29.617 62.622 1.00 0.00 TIP3 H +ATOM 46050 OH2 TIP3 7262 -21.964 -30.909 63.665 1.00 0.00 TIP3 O +ATOM 46051 H1 TIP3 7262 -22.644 -31.479 64.085 1.00 0.00 TIP3 H +ATOM 46052 H2 TIP3 7262 -21.402 -30.656 64.427 1.00 0.00 TIP3 H +ATOM 46053 OH2 TIP3 7263 -21.809 -31.033 60.328 1.00 0.00 TIP3 O +ATOM 46054 H1 TIP3 7263 -22.279 -30.710 59.531 1.00 0.00 TIP3 H +ATOM 46055 H2 TIP3 7263 -21.831 -30.240 60.888 1.00 0.00 TIP3 H +ATOM 46056 OH2 TIP3 7264 -23.320 -33.787 58.783 1.00 0.00 TIP3 O +ATOM 46057 H1 TIP3 7264 -23.266 -33.123 58.078 1.00 0.00 TIP3 H +ATOM 46058 H2 TIP3 7264 -23.561 -34.595 58.275 1.00 0.00 TIP3 H +ATOM 46059 OH2 TIP3 7265 -24.308 -32.252 64.348 1.00 0.00 TIP3 O +ATOM 46060 H1 TIP3 7265 -24.524 -33.207 64.280 1.00 0.00 TIP3 H +ATOM 46061 H2 TIP3 7265 -24.632 -32.017 65.241 1.00 0.00 TIP3 H +ATOM 46062 OH2 TIP3 7266 -24.112 -36.226 57.903 1.00 0.00 TIP3 O +ATOM 46063 H1 TIP3 7266 -23.534 -36.705 58.530 1.00 0.00 TIP3 H +ATOM 46064 H2 TIP3 7266 -24.970 -36.668 58.028 1.00 0.00 TIP3 H +ATOM 46065 OH2 TIP3 7267 -24.567 -34.676 62.879 1.00 0.00 TIP3 O +ATOM 46066 H1 TIP3 7267 -24.328 -35.620 63.035 1.00 0.00 TIP3 H +ATOM 46067 H2 TIP3 7267 -23.723 -34.356 62.531 1.00 0.00 TIP3 H +ATOM 46068 OH2 TIP3 7268 -23.749 -37.681 62.804 1.00 0.00 TIP3 O +ATOM 46069 H1 TIP3 7268 -23.734 -37.888 63.744 1.00 0.00 TIP3 H +ATOM 46070 H2 TIP3 7268 -24.529 -38.167 62.485 1.00 0.00 TIP3 H +ATOM 46071 OH2 TIP3 7269 -22.074 -37.472 59.601 1.00 0.00 TIP3 O +ATOM 46072 H1 TIP3 7269 -21.665 -38.129 59.003 1.00 0.00 TIP3 H +ATOM 46073 H2 TIP3 7269 -21.380 -36.789 59.633 1.00 0.00 TIP3 H +ATOM 46074 OH2 TIP3 7270 -40.077 -37.626 61.651 1.00 0.00 TIP3 O +ATOM 46075 H1 TIP3 7270 -40.573 -37.164 62.373 1.00 0.00 TIP3 H +ATOM 46076 H2 TIP3 7270 -39.315 -36.986 61.684 1.00 0.00 TIP3 H +ATOM 46077 OH2 TIP3 7271 -24.731 -21.881 64.339 1.00 0.00 TIP3 O +ATOM 46078 H1 TIP3 7271 -24.204 -22.589 63.923 1.00 0.00 TIP3 H +ATOM 46079 H2 TIP3 7271 -24.501 -21.983 65.271 1.00 0.00 TIP3 H +ATOM 46080 OH2 TIP3 7272 -37.955 -38.689 60.769 1.00 0.00 TIP3 O +ATOM 46081 H1 TIP3 7272 -37.909 -38.479 59.820 1.00 0.00 TIP3 H +ATOM 46082 H2 TIP3 7272 -38.831 -38.362 61.032 1.00 0.00 TIP3 H +ATOM 46083 OH2 TIP3 7273 -32.780 -39.487 64.363 1.00 0.00 TIP3 O +ATOM 46084 H1 TIP3 7273 -32.088 -38.793 64.358 1.00 0.00 TIP3 H +ATOM 46085 H2 TIP3 7273 -32.957 -39.428 65.305 1.00 0.00 TIP3 H +ATOM 46086 OH2 TIP3 7274 -25.832 -39.277 61.902 1.00 0.00 TIP3 O +ATOM 46087 H1 TIP3 7274 -26.547 -38.607 61.851 1.00 0.00 TIP3 H +ATOM 46088 H2 TIP3 7274 -26.331 -40.045 62.213 1.00 0.00 TIP3 H +ATOM 46089 OH2 TIP3 7275 -38.698 -23.485 61.564 1.00 0.00 TIP3 O +ATOM 46090 H1 TIP3 7275 -39.239 -23.426 60.790 1.00 0.00 TIP3 H +ATOM 46091 H2 TIP3 7275 -38.537 -22.544 61.718 1.00 0.00 TIP3 H +ATOM 46092 OH2 TIP3 7276 -36.661 -37.439 58.886 1.00 0.00 TIP3 O +ATOM 46093 H1 TIP3 7276 -36.064 -38.079 58.442 1.00 0.00 TIP3 H +ATOM 46094 H2 TIP3 7276 -36.067 -37.176 59.617 1.00 0.00 TIP3 H +ATOM 46095 OH2 TIP3 7277 -31.563 -37.311 61.459 1.00 0.00 TIP3 O +ATOM 46096 H1 TIP3 7277 -31.406 -37.801 62.277 1.00 0.00 TIP3 H +ATOM 46097 H2 TIP3 7277 -31.590 -36.408 61.856 1.00 0.00 TIP3 H +ATOM 46098 OH2 TIP3 7278 -29.740 -21.940 59.762 1.00 0.00 TIP3 O +ATOM 46099 H1 TIP3 7278 -28.761 -22.050 59.720 1.00 0.00 TIP3 H +ATOM 46100 H2 TIP3 7278 -29.934 -22.708 59.167 1.00 0.00 TIP3 H +ATOM 46101 OH2 TIP3 7279 -22.919 -22.769 62.570 1.00 0.00 TIP3 O +ATOM 46102 H1 TIP3 7279 -23.203 -23.526 62.013 1.00 0.00 TIP3 H +ATOM 46103 H2 TIP3 7279 -23.122 -21.993 62.014 1.00 0.00 TIP3 H +ATOM 46104 OH2 TIP3 7280 -36.865 -22.627 58.511 1.00 0.00 TIP3 O +ATOM 46105 H1 TIP3 7280 -37.069 -22.218 59.369 1.00 0.00 TIP3 H +ATOM 46106 H2 TIP3 7280 -35.985 -23.012 58.686 1.00 0.00 TIP3 H +ATOM 46107 OH2 TIP3 7281 -20.809 -33.269 63.859 1.00 0.00 TIP3 O +ATOM 46108 H1 TIP3 7281 -20.887 -32.343 63.561 1.00 0.00 TIP3 H +ATOM 46109 H2 TIP3 7281 -21.037 -33.741 63.046 1.00 0.00 TIP3 H +ATOM 46110 OH2 TIP3 7282 -7.909 -35.930 64.255 1.00 0.00 TIP3 O +ATOM 46111 H1 TIP3 7282 -7.640 -35.952 65.193 1.00 0.00 TIP3 H +ATOM 46112 H2 TIP3 7282 -7.504 -35.105 63.948 1.00 0.00 TIP3 H +ATOM 46113 OH2 TIP3 7283 -9.191 -27.368 63.176 1.00 0.00 TIP3 O +ATOM 46114 H1 TIP3 7283 -9.878 -27.907 62.751 1.00 0.00 TIP3 H +ATOM 46115 H2 TIP3 7283 -9.765 -26.752 63.705 1.00 0.00 TIP3 H +ATOM 46116 OH2 TIP3 7284 -19.898 -27.636 62.122 1.00 0.00 TIP3 O +ATOM 46117 H1 TIP3 7284 -20.083 -27.304 61.229 1.00 0.00 TIP3 H +ATOM 46118 H2 TIP3 7284 -19.811 -26.784 62.608 1.00 0.00 TIP3 H +ATOM 46119 OH2 TIP3 7285 -6.575 -26.543 63.817 1.00 0.00 TIP3 O +ATOM 46120 H1 TIP3 7285 -7.139 -27.233 63.448 1.00 0.00 TIP3 H +ATOM 46121 H2 TIP3 7285 -6.667 -26.757 64.771 1.00 0.00 TIP3 H +ATOM 46122 OH2 TIP3 7286 -10.676 -30.729 62.255 1.00 0.00 TIP3 O +ATOM 46123 H1 TIP3 7286 -11.398 -30.236 61.825 1.00 0.00 TIP3 H +ATOM 46124 H2 TIP3 7286 -10.033 -30.770 61.520 1.00 0.00 TIP3 H +ATOM 46125 OH2 TIP3 7287 -10.307 -31.868 59.353 1.00 0.00 TIP3 O +ATOM 46126 H1 TIP3 7287 -9.705 -32.274 59.988 1.00 0.00 TIP3 H +ATOM 46127 H2 TIP3 7287 -10.492 -32.676 58.814 1.00 0.00 TIP3 H +ATOM 46128 OH2 TIP3 7288 -7.256 -30.602 63.119 1.00 0.00 TIP3 O +ATOM 46129 H1 TIP3 7288 -8.066 -30.422 63.633 1.00 0.00 TIP3 H +ATOM 46130 H2 TIP3 7288 -6.838 -31.388 63.520 1.00 0.00 TIP3 H +ATOM 46131 OH2 TIP3 7289 -8.245 -31.385 60.817 1.00 0.00 TIP3 O +ATOM 46132 H1 TIP3 7289 -7.669 -31.142 61.556 1.00 0.00 TIP3 H +ATOM 46133 H2 TIP3 7289 -7.860 -30.929 60.030 1.00 0.00 TIP3 H +ATOM 46134 OH2 TIP3 7290 -10.153 -24.792 63.602 1.00 0.00 TIP3 O +ATOM 46135 H1 TIP3 7290 -9.758 -24.460 64.410 1.00 0.00 TIP3 H +ATOM 46136 H2 TIP3 7290 -11.007 -24.295 63.608 1.00 0.00 TIP3 H +ATOM 46137 OH2 TIP3 7291 -4.569 -39.559 60.776 1.00 0.00 TIP3 O +ATOM 46138 H1 TIP3 7291 -5.519 -39.532 60.908 1.00 0.00 TIP3 H +ATOM 46139 H2 TIP3 7291 -4.368 -38.777 60.236 1.00 0.00 TIP3 H +ATOM 46140 OH2 TIP3 7292 -16.827 -30.670 63.156 1.00 0.00 TIP3 O +ATOM 46141 H1 TIP3 7292 -16.894 -30.159 62.329 1.00 0.00 TIP3 H +ATOM 46142 H2 TIP3 7292 -17.050 -31.516 62.703 1.00 0.00 TIP3 H +ATOM 46143 OH2 TIP3 7293 -3.510 -25.269 59.052 1.00 0.00 TIP3 O +ATOM 46144 H1 TIP3 7293 -3.246 -24.344 59.193 1.00 0.00 TIP3 H +ATOM 46145 H2 TIP3 7293 -2.628 -25.693 59.053 1.00 0.00 TIP3 H +ATOM 46146 OH2 TIP3 7294 -11.178 -21.818 62.658 1.00 0.00 TIP3 O +ATOM 46147 H1 TIP3 7294 -11.319 -21.873 61.696 1.00 0.00 TIP3 H +ATOM 46148 H2 TIP3 7294 -11.184 -20.858 62.817 1.00 0.00 TIP3 H +ATOM 46149 OH2 TIP3 7295 -17.312 -23.699 63.908 1.00 0.00 TIP3 O +ATOM 46150 H1 TIP3 7295 -17.303 -23.494 64.852 1.00 0.00 TIP3 H +ATOM 46151 H2 TIP3 7295 -18.104 -23.126 63.765 1.00 0.00 TIP3 H +ATOM 46152 OH2 TIP3 7296 -8.156 -22.600 59.627 1.00 0.00 TIP3 O +ATOM 46153 H1 TIP3 7296 -7.617 -23.321 59.228 1.00 0.00 TIP3 H +ATOM 46154 H2 TIP3 7296 -8.051 -22.735 60.592 1.00 0.00 TIP3 H +ATOM 46155 OH2 TIP3 7297 -8.371 -22.702 62.350 1.00 0.00 TIP3 O +ATOM 46156 H1 TIP3 7297 -9.318 -22.511 62.540 1.00 0.00 TIP3 H +ATOM 46157 H2 TIP3 7297 -8.144 -23.238 63.117 1.00 0.00 TIP3 H +ATOM 46158 OH2 TIP3 7298 -6.903 -30.303 58.699 1.00 0.00 TIP3 O +ATOM 46159 H1 TIP3 7298 -7.012 -30.519 57.738 1.00 0.00 TIP3 H +ATOM 46160 H2 TIP3 7298 -6.006 -29.933 58.646 1.00 0.00 TIP3 H +ATOM 46161 OH2 TIP3 7299 -11.071 -36.749 59.242 1.00 0.00 TIP3 O +ATOM 46162 H1 TIP3 7299 -11.634 -36.538 60.013 1.00 0.00 TIP3 H +ATOM 46163 H2 TIP3 7299 -11.717 -37.271 58.741 1.00 0.00 TIP3 H +ATOM 46164 OH2 TIP3 7300 -15.562 -33.544 64.321 1.00 0.00 TIP3 O +ATOM 46165 H1 TIP3 7300 -16.483 -33.874 64.235 1.00 0.00 TIP3 H +ATOM 46166 H2 TIP3 7300 -15.170 -33.940 63.519 1.00 0.00 TIP3 H +ATOM 46167 OH2 TIP3 7301 -9.910 -33.041 63.414 1.00 0.00 TIP3 O +ATOM 46168 H1 TIP3 7301 -10.386 -32.312 62.956 1.00 0.00 TIP3 H +ATOM 46169 H2 TIP3 7301 -9.283 -33.309 62.719 1.00 0.00 TIP3 H +ATOM 46170 OH2 TIP3 7302 -14.634 -36.342 58.084 1.00 0.00 TIP3 O +ATOM 46171 H1 TIP3 7302 -14.943 -36.465 59.002 1.00 0.00 TIP3 H +ATOM 46172 H2 TIP3 7302 -15.210 -35.614 57.822 1.00 0.00 TIP3 H +ATOM 46173 OH2 TIP3 7303 -19.994 -35.652 60.662 1.00 0.00 TIP3 O +ATOM 46174 H1 TIP3 7303 -19.373 -35.060 60.191 1.00 0.00 TIP3 H +ATOM 46175 H2 TIP3 7303 -20.637 -35.014 61.010 1.00 0.00 TIP3 H +ATOM 46176 OH2 TIP3 7304 -17.966 -34.498 63.902 1.00 0.00 TIP3 O +ATOM 46177 H1 TIP3 7304 -18.922 -34.410 64.022 1.00 0.00 TIP3 H +ATOM 46178 H2 TIP3 7304 -17.811 -35.461 63.925 1.00 0.00 TIP3 H +ATOM 46179 OH2 TIP3 7305 -14.497 -34.436 62.115 1.00 0.00 TIP3 O +ATOM 46180 H1 TIP3 7305 -13.530 -34.362 62.168 1.00 0.00 TIP3 H +ATOM 46181 H2 TIP3 7305 -14.780 -33.831 61.394 1.00 0.00 TIP3 H +ATOM 46182 OH2 TIP3 7306 -15.348 -33.997 59.326 1.00 0.00 TIP3 O +ATOM 46183 H1 TIP3 7306 -16.271 -33.785 59.089 1.00 0.00 TIP3 H +ATOM 46184 H2 TIP3 7306 -14.995 -33.103 59.195 1.00 0.00 TIP3 H +ATOM 46185 OH2 TIP3 7307 -16.672 -37.184 63.798 1.00 0.00 TIP3 O +ATOM 46186 H1 TIP3 7307 -17.023 -38.080 63.748 1.00 0.00 TIP3 H +ATOM 46187 H2 TIP3 7307 -15.881 -37.282 63.250 1.00 0.00 TIP3 H +ATOM 46188 OH2 TIP3 7308 -12.426 -28.750 61.659 1.00 0.00 TIP3 O +ATOM 46189 H1 TIP3 7308 -13.195 -29.196 61.210 1.00 0.00 TIP3 H +ATOM 46190 H2 TIP3 7308 -12.761 -28.701 62.588 1.00 0.00 TIP3 H +ATOM 46191 OH2 TIP3 7309 -8.618 -35.969 59.874 1.00 0.00 TIP3 O +ATOM 46192 H1 TIP3 7309 -9.531 -35.787 59.531 1.00 0.00 TIP3 H +ATOM 46193 H2 TIP3 7309 -8.291 -35.086 60.137 1.00 0.00 TIP3 H +ATOM 46194 OH2 TIP3 7310 -7.849 -34.032 61.416 1.00 0.00 TIP3 O +ATOM 46195 H1 TIP3 7310 -6.924 -34.176 61.708 1.00 0.00 TIP3 H +ATOM 46196 H2 TIP3 7310 -7.796 -33.229 60.860 1.00 0.00 TIP3 H +ATOM 46197 OH2 TIP3 7311 -10.371 -27.264 60.584 1.00 0.00 TIP3 O +ATOM 46198 H1 TIP3 7311 -10.806 -26.457 60.924 1.00 0.00 TIP3 H +ATOM 46199 H2 TIP3 7311 -11.063 -27.937 60.776 1.00 0.00 TIP3 H +ATOM 46200 OH2 TIP3 7312 -3.142 -33.748 61.195 1.00 0.00 TIP3 O +ATOM 46201 H1 TIP3 7312 -3.622 -34.133 60.423 1.00 0.00 TIP3 H +ATOM 46202 H2 TIP3 7312 -2.974 -32.872 60.795 1.00 0.00 TIP3 H +ATOM 46203 OH2 TIP3 7313 -4.965 -25.068 61.468 1.00 0.00 TIP3 O +ATOM 46204 H1 TIP3 7313 -4.909 -25.897 61.970 1.00 0.00 TIP3 H +ATOM 46205 H2 TIP3 7313 -4.387 -25.260 60.709 1.00 0.00 TIP3 H +ATOM 46206 OH2 TIP3 7314 -19.375 -30.869 59.059 1.00 0.00 TIP3 O +ATOM 46207 H1 TIP3 7314 -18.655 -30.684 59.710 1.00 0.00 TIP3 H +ATOM 46208 H2 TIP3 7314 -20.172 -30.741 59.596 1.00 0.00 TIP3 H +ATOM 46209 OH2 TIP3 7315 -13.526 -28.367 64.063 1.00 0.00 TIP3 O +ATOM 46210 H1 TIP3 7315 -13.867 -27.471 64.259 1.00 0.00 TIP3 H +ATOM 46211 H2 TIP3 7315 -13.942 -28.847 64.796 1.00 0.00 TIP3 H +ATOM 46212 OH2 TIP3 7316 -14.730 -23.127 63.699 1.00 0.00 TIP3 O +ATOM 46213 H1 TIP3 7316 -15.707 -23.245 63.766 1.00 0.00 TIP3 H +ATOM 46214 H2 TIP3 7316 -14.564 -22.284 64.121 1.00 0.00 TIP3 H +ATOM 46215 OH2 TIP3 7317 -7.233 -26.882 59.415 1.00 0.00 TIP3 O +ATOM 46216 H1 TIP3 7317 -6.899 -27.543 60.058 1.00 0.00 TIP3 H +ATOM 46217 H2 TIP3 7317 -8.146 -27.226 59.333 1.00 0.00 TIP3 H +ATOM 46218 OH2 TIP3 7318 -2.798 -22.649 59.617 1.00 0.00 TIP3 O +ATOM 46219 H1 TIP3 7318 -2.102 -22.003 59.420 1.00 0.00 TIP3 H +ATOM 46220 H2 TIP3 7318 -3.529 -22.038 59.862 1.00 0.00 TIP3 H +ATOM 46221 OH2 TIP3 7319 -6.457 -28.305 61.573 1.00 0.00 TIP3 O +ATOM 46222 H1 TIP3 7319 -6.788 -29.060 62.099 1.00 0.00 TIP3 H +ATOM 46223 H2 TIP3 7319 -5.511 -28.298 61.800 1.00 0.00 TIP3 H +ATOM 46224 OH2 TIP3 7320 -13.078 -25.867 57.907 1.00 0.00 TIP3 O +ATOM 46225 H1 TIP3 7320 -13.047 -26.607 57.274 1.00 0.00 TIP3 H +ATOM 46226 H2 TIP3 7320 -13.611 -26.297 58.612 1.00 0.00 TIP3 H +ATOM 46227 OH2 TIP3 7321 -14.365 -26.339 60.329 1.00 0.00 TIP3 O +ATOM 46228 H1 TIP3 7321 -14.091 -26.893 61.071 1.00 0.00 TIP3 H +ATOM 46229 H2 TIP3 7321 -14.240 -25.433 60.696 1.00 0.00 TIP3 H +ATOM 46230 OH2 TIP3 7322 -17.858 -28.963 60.819 1.00 0.00 TIP3 O +ATOM 46231 H1 TIP3 7322 -18.522 -28.609 61.427 1.00 0.00 TIP3 H +ATOM 46232 H2 TIP3 7322 -17.318 -28.205 60.555 1.00 0.00 TIP3 H +ATOM 46233 OH2 TIP3 7323 -9.088 -37.011 62.247 1.00 0.00 TIP3 O +ATOM 46234 H1 TIP3 7323 -9.050 -36.481 61.411 1.00 0.00 TIP3 H +ATOM 46235 H2 TIP3 7323 -8.658 -36.387 62.881 1.00 0.00 TIP3 H +ATOM 46236 OH2 TIP3 7324 -11.544 -24.716 61.052 1.00 0.00 TIP3 O +ATOM 46237 H1 TIP3 7324 -12.401 -24.233 61.137 1.00 0.00 TIP3 H +ATOM 46238 H2 TIP3 7324 -11.065 -24.124 60.458 1.00 0.00 TIP3 H +ATOM 46239 OH2 TIP3 7325 -11.990 -35.076 63.130 1.00 0.00 TIP3 O +ATOM 46240 H1 TIP3 7325 -11.207 -34.498 63.154 1.00 0.00 TIP3 H +ATOM 46241 H2 TIP3 7325 -12.275 -35.198 64.044 1.00 0.00 TIP3 H +ATOM 46242 OH2 TIP3 7326 -11.031 -37.995 64.068 1.00 0.00 TIP3 O +ATOM 46243 H1 TIP3 7326 -11.529 -37.297 64.505 1.00 0.00 TIP3 H +ATOM 46244 H2 TIP3 7326 -10.473 -37.429 63.507 1.00 0.00 TIP3 H +ATOM 46245 OH2 TIP3 7327 -14.097 -23.726 61.081 1.00 0.00 TIP3 O +ATOM 46246 H1 TIP3 7327 -14.059 -22.917 60.517 1.00 0.00 TIP3 H +ATOM 46247 H2 TIP3 7327 -14.432 -23.337 61.921 1.00 0.00 TIP3 H +ATOM 46248 OH2 TIP3 7328 -15.649 -36.871 60.590 1.00 0.00 TIP3 O +ATOM 46249 H1 TIP3 7328 -15.536 -35.983 60.976 1.00 0.00 TIP3 H +ATOM 46250 H2 TIP3 7328 -14.801 -37.298 60.843 1.00 0.00 TIP3 H +ATOM 46251 OH2 TIP3 7329 -17.253 -26.521 59.611 1.00 0.00 TIP3 O +ATOM 46252 H1 TIP3 7329 -16.550 -26.006 60.035 1.00 0.00 TIP3 H +ATOM 46253 H2 TIP3 7329 -16.727 -27.068 58.995 1.00 0.00 TIP3 H +ATOM 46254 OH2 TIP3 7330 -18.932 -33.868 58.754 1.00 0.00 TIP3 O +ATOM 46255 H1 TIP3 7330 -18.823 -32.952 59.091 1.00 0.00 TIP3 H +ATOM 46256 H2 TIP3 7330 -19.863 -33.945 58.546 1.00 0.00 TIP3 H +ATOM 46257 OH2 TIP3 7331 -19.359 -25.324 63.578 1.00 0.00 TIP3 O +ATOM 46258 H1 TIP3 7331 -20.041 -24.647 63.615 1.00 0.00 TIP3 H +ATOM 46259 H2 TIP3 7331 -18.667 -24.777 63.151 1.00 0.00 TIP3 H +ATOM 46260 OH2 TIP3 7332 -11.095 -24.057 58.052 1.00 0.00 TIP3 O +ATOM 46261 H1 TIP3 7332 -11.827 -24.704 58.200 1.00 0.00 TIP3 H +ATOM 46262 H2 TIP3 7332 -10.409 -24.664 57.737 1.00 0.00 TIP3 H +ATOM 46263 OH2 TIP3 7333 -6.552 -24.321 58.241 1.00 0.00 TIP3 O +ATOM 46264 H1 TIP3 7333 -6.253 -25.131 58.679 1.00 0.00 TIP3 H +ATOM 46265 H2 TIP3 7333 -5.827 -24.113 57.621 1.00 0.00 TIP3 H +ATOM 46266 OH2 TIP3 7334 -15.672 -28.353 57.988 1.00 0.00 TIP3 O +ATOM 46267 H1 TIP3 7334 -15.614 -29.127 58.577 1.00 0.00 TIP3 H +ATOM 46268 H2 TIP3 7334 -14.911 -28.520 57.397 1.00 0.00 TIP3 H +ATOM 46269 OH2 TIP3 7335 -10.197 -27.302 57.788 1.00 0.00 TIP3 O +ATOM 46270 H1 TIP3 7335 -10.546 -27.226 58.690 1.00 0.00 TIP3 H +ATOM 46271 H2 TIP3 7335 -10.410 -28.253 57.608 1.00 0.00 TIP3 H +ATOM 46272 OH2 TIP3 7336 -14.412 -30.225 60.618 1.00 0.00 TIP3 O +ATOM 46273 H1 TIP3 7336 -15.137 -30.801 60.957 1.00 0.00 TIP3 H +ATOM 46274 H2 TIP3 7336 -14.171 -30.814 59.854 1.00 0.00 TIP3 H +ATOM 46275 OH2 TIP3 7337 -13.610 -31.770 58.628 1.00 0.00 TIP3 O +ATOM 46276 H1 TIP3 7337 -13.750 -32.227 57.779 1.00 0.00 TIP3 H +ATOM 46277 H2 TIP3 7337 -12.716 -32.152 58.791 1.00 0.00 TIP3 H +ATOM 46278 OH2 TIP3 7338 -4.075 -29.787 58.146 1.00 0.00 TIP3 O +ATOM 46279 H1 TIP3 7338 -4.240 -30.156 57.242 1.00 0.00 TIP3 H +ATOM 46280 H2 TIP3 7338 -4.000 -28.850 57.868 1.00 0.00 TIP3 H +ATOM 46281 OH2 TIP3 7339 -13.589 -21.454 59.713 1.00 0.00 TIP3 O +ATOM 46282 H1 TIP3 7339 -12.623 -21.382 59.801 1.00 0.00 TIP3 H +ATOM 46283 H2 TIP3 7339 -13.716 -20.863 58.959 1.00 0.00 TIP3 H +ATOM 46284 OH2 TIP3 7340 -20.036 -26.882 59.199 1.00 0.00 TIP3 O +ATOM 46285 H1 TIP3 7340 -19.072 -26.810 59.376 1.00 0.00 TIP3 H +ATOM 46286 H2 TIP3 7340 -20.014 -27.530 58.451 1.00 0.00 TIP3 H +ATOM 46287 OH2 TIP3 7341 -21.719 -21.433 64.462 1.00 0.00 TIP3 O +ATOM 46288 H1 TIP3 7341 -22.025 -21.922 63.671 1.00 0.00 TIP3 H +ATOM 46289 H2 TIP3 7341 -20.884 -21.895 64.619 1.00 0.00 TIP3 H +ATOM 46290 OH2 TIP3 7342 -3.547 -28.989 61.827 1.00 0.00 TIP3 O +ATOM 46291 H1 TIP3 7342 -3.008 -28.270 62.243 1.00 0.00 TIP3 H +ATOM 46292 H2 TIP3 7342 -3.753 -29.461 62.654 1.00 0.00 TIP3 H +ATOM 46293 OH2 TIP3 7343 -2.993 -30.930 63.676 1.00 0.00 TIP3 O +ATOM 46294 H1 TIP3 7343 -3.757 -31.434 64.036 1.00 0.00 TIP3 H +ATOM 46295 H2 TIP3 7343 -2.546 -30.607 64.491 1.00 0.00 TIP3 H +ATOM 46296 OH2 TIP3 7344 -3.057 -31.121 60.190 1.00 0.00 TIP3 O +ATOM 46297 H1 TIP3 7344 -3.521 -30.876 59.343 1.00 0.00 TIP3 H +ATOM 46298 H2 TIP3 7344 -3.406 -30.401 60.755 1.00 0.00 TIP3 H +ATOM 46299 OH2 TIP3 7345 -4.520 -33.797 58.796 1.00 0.00 TIP3 O +ATOM 46300 H1 TIP3 7345 -4.428 -33.131 58.100 1.00 0.00 TIP3 H +ATOM 46301 H2 TIP3 7345 -4.707 -34.591 58.257 1.00 0.00 TIP3 H +ATOM 46302 OH2 TIP3 7346 -5.440 -32.298 64.305 1.00 0.00 TIP3 O +ATOM 46303 H1 TIP3 7346 -5.677 -33.253 64.266 1.00 0.00 TIP3 H +ATOM 46304 H2 TIP3 7346 -5.752 -32.029 65.198 1.00 0.00 TIP3 H +ATOM 46305 OH2 TIP3 7347 -5.223 -36.343 57.967 1.00 0.00 TIP3 O +ATOM 46306 H1 TIP3 7347 -4.648 -36.780 58.616 1.00 0.00 TIP3 H +ATOM 46307 H2 TIP3 7347 -6.108 -36.727 58.095 1.00 0.00 TIP3 H +ATOM 46308 OH2 TIP3 7348 -5.662 -34.686 62.876 1.00 0.00 TIP3 O +ATOM 46309 H1 TIP3 7348 -5.423 -35.631 63.030 1.00 0.00 TIP3 H +ATOM 46310 H2 TIP3 7348 -4.821 -34.372 62.525 1.00 0.00 TIP3 H +ATOM 46311 OH2 TIP3 7349 -5.022 -37.586 62.793 1.00 0.00 TIP3 O +ATOM 46312 H1 TIP3 7349 -4.826 -37.911 63.678 1.00 0.00 TIP3 H +ATOM 46313 H2 TIP3 7349 -5.637 -38.264 62.459 1.00 0.00 TIP3 H +ATOM 46314 OH2 TIP3 7350 -3.215 -37.432 59.585 1.00 0.00 TIP3 O +ATOM 46315 H1 TIP3 7350 -2.822 -38.117 59.006 1.00 0.00 TIP3 H +ATOM 46316 H2 TIP3 7350 -2.494 -36.781 59.639 1.00 0.00 TIP3 H +ATOM 46317 OH2 TIP3 7351 -20.934 -37.226 62.781 1.00 0.00 TIP3 O +ATOM 46318 H1 TIP3 7351 -21.848 -37.218 62.473 1.00 0.00 TIP3 H +ATOM 46319 H2 TIP3 7351 -20.444 -36.959 61.979 1.00 0.00 TIP3 H +ATOM 46320 OH2 TIP3 7352 -5.915 -21.938 64.333 1.00 0.00 TIP3 O +ATOM 46321 H1 TIP3 7352 -5.334 -22.594 63.903 1.00 0.00 TIP3 H +ATOM 46322 H2 TIP3 7352 -5.656 -21.969 65.261 1.00 0.00 TIP3 H +ATOM 46323 OH2 TIP3 7353 -19.310 -38.488 60.824 1.00 0.00 TIP3 O +ATOM 46324 H1 TIP3 7353 -19.215 -38.554 59.862 1.00 0.00 TIP3 H +ATOM 46325 H2 TIP3 7353 -20.227 -38.659 61.003 1.00 0.00 TIP3 H +ATOM 46326 OH2 TIP3 7354 -13.762 -38.675 64.860 1.00 0.00 TIP3 O +ATOM 46327 H1 TIP3 7354 -12.904 -38.823 64.454 1.00 0.00 TIP3 H +ATOM 46328 H2 TIP3 7354 -13.946 -39.549 65.249 1.00 0.00 TIP3 H +ATOM 46329 OH2 TIP3 7355 -6.983 -39.220 62.171 1.00 0.00 TIP3 O +ATOM 46330 H1 TIP3 7355 -7.548 -38.613 61.667 1.00 0.00 TIP3 H +ATOM 46331 H2 TIP3 7355 -7.204 -40.105 61.845 1.00 0.00 TIP3 H +ATOM 46332 OH2 TIP3 7356 -19.781 -23.578 61.408 1.00 0.00 TIP3 O +ATOM 46333 H1 TIP3 7356 -20.534 -23.433 60.818 1.00 0.00 TIP3 H +ATOM 46334 H2 TIP3 7356 -19.658 -22.678 61.791 1.00 0.00 TIP3 H +ATOM 46335 OH2 TIP3 7357 -17.860 -37.533 58.836 1.00 0.00 TIP3 O +ATOM 46336 H1 TIP3 7357 -17.190 -38.101 58.426 1.00 0.00 TIP3 H +ATOM 46337 H2 TIP3 7357 -17.334 -37.213 59.608 1.00 0.00 TIP3 H +ATOM 46338 OH2 TIP3 7358 -12.527 -37.038 61.436 1.00 0.00 TIP3 O +ATOM 46339 H1 TIP3 7358 -12.680 -37.782 62.044 1.00 0.00 TIP3 H +ATOM 46340 H2 TIP3 7358 -12.731 -36.258 61.978 1.00 0.00 TIP3 H +ATOM 46341 OH2 TIP3 7359 -10.864 -22.135 59.899 1.00 0.00 TIP3 O +ATOM 46342 H1 TIP3 7359 -9.939 -21.969 59.648 1.00 0.00 TIP3 H +ATOM 46343 H2 TIP3 7359 -11.117 -22.689 59.129 1.00 0.00 TIP3 H +ATOM 46344 OH2 TIP3 7360 -4.088 -22.769 62.589 1.00 0.00 TIP3 O +ATOM 46345 H1 TIP3 7360 -4.307 -23.524 62.007 1.00 0.00 TIP3 H +ATOM 46346 H2 TIP3 7360 -4.275 -22.000 62.015 1.00 0.00 TIP3 H +ATOM 46347 OH2 TIP3 7361 -17.935 -22.509 58.470 1.00 0.00 TIP3 O +ATOM 46348 H1 TIP3 7361 -18.254 -22.269 59.352 1.00 0.00 TIP3 H +ATOM 46349 H2 TIP3 7361 -17.179 -23.084 58.687 1.00 0.00 TIP3 H +ATOM 46350 OH2 TIP3 7362 -1.835 -33.239 63.813 1.00 0.00 TIP3 O +ATOM 46351 H1 TIP3 7362 -2.169 -32.350 63.637 1.00 0.00 TIP3 H +ATOM 46352 H2 TIP3 7362 -2.188 -33.765 63.079 1.00 0.00 TIP3 H +ATOM 46353 OH2 TIP3 7363 10.835 -35.745 64.313 1.00 0.00 TIP3 O +ATOM 46354 H1 TIP3 7363 11.279 -35.985 65.152 1.00 0.00 TIP3 H +ATOM 46355 H2 TIP3 7363 11.490 -35.146 63.913 1.00 0.00 TIP3 H +ATOM 46356 OH2 TIP3 7364 9.678 -27.374 63.251 1.00 0.00 TIP3 O +ATOM 46357 H1 TIP3 7364 9.013 -27.835 62.723 1.00 0.00 TIP3 H +ATOM 46358 H2 TIP3 7364 9.164 -26.614 63.612 1.00 0.00 TIP3 H +ATOM 46359 OH2 TIP3 7365 -0.882 -27.625 61.984 1.00 0.00 TIP3 O +ATOM 46360 H1 TIP3 7365 -1.203 -27.171 61.182 1.00 0.00 TIP3 H +ATOM 46361 H2 TIP3 7365 -1.028 -26.893 62.641 1.00 0.00 TIP3 H +ATOM 46362 OH2 TIP3 7366 12.375 -26.660 63.784 1.00 0.00 TIP3 O +ATOM 46363 H1 TIP3 7366 11.587 -27.016 63.335 1.00 0.00 TIP3 H +ATOM 46364 H2 TIP3 7366 12.091 -26.752 64.719 1.00 0.00 TIP3 H +ATOM 46365 OH2 TIP3 7367 8.170 -30.799 62.212 1.00 0.00 TIP3 O +ATOM 46366 H1 TIP3 7367 7.503 -30.170 61.867 1.00 0.00 TIP3 H +ATOM 46367 H2 TIP3 7367 8.871 -30.691 61.540 1.00 0.00 TIP3 H +ATOM 46368 OH2 TIP3 7368 8.268 -32.207 59.136 1.00 0.00 TIP3 O +ATOM 46369 H1 TIP3 7368 8.958 -32.172 59.822 1.00 0.00 TIP3 H +ATOM 46370 H2 TIP3 7368 8.568 -32.985 58.650 1.00 0.00 TIP3 H +ATOM 46371 OH2 TIP3 7369 11.582 -30.647 63.069 1.00 0.00 TIP3 O +ATOM 46372 H1 TIP3 7369 10.810 -30.349 63.593 1.00 0.00 TIP3 H +ATOM 46373 H2 TIP3 7369 12.045 -31.371 63.539 1.00 0.00 TIP3 H +ATOM 46374 OH2 TIP3 7370 10.505 -31.419 60.753 1.00 0.00 TIP3 O +ATOM 46375 H1 TIP3 7370 11.071 -31.205 61.526 1.00 0.00 TIP3 H +ATOM 46376 H2 TIP3 7370 10.966 -30.913 60.040 1.00 0.00 TIP3 H +ATOM 46377 OH2 TIP3 7371 8.635 -24.834 63.629 1.00 0.00 TIP3 O +ATOM 46378 H1 TIP3 7371 9.130 -24.524 64.393 1.00 0.00 TIP3 H +ATOM 46379 H2 TIP3 7371 7.837 -24.269 63.646 1.00 0.00 TIP3 H +ATOM 46380 OH2 TIP3 7372 14.266 -39.620 60.704 1.00 0.00 TIP3 O +ATOM 46381 H1 TIP3 7372 13.342 -39.531 60.970 1.00 0.00 TIP3 H +ATOM 46382 H2 TIP3 7372 14.454 -38.795 60.231 1.00 0.00 TIP3 H +ATOM 46383 OH2 TIP3 7373 2.173 -30.896 62.693 1.00 0.00 TIP3 O +ATOM 46384 H1 TIP3 7373 1.905 -30.181 62.096 1.00 0.00 TIP3 H +ATOM 46385 H2 TIP3 7373 1.670 -31.675 62.432 1.00 0.00 TIP3 H +ATOM 46386 OH2 TIP3 7374 15.376 -25.395 59.150 1.00 0.00 TIP3 O +ATOM 46387 H1 TIP3 7374 15.515 -24.431 59.182 1.00 0.00 TIP3 H +ATOM 46388 H2 TIP3 7374 16.300 -25.673 59.031 1.00 0.00 TIP3 H +ATOM 46389 OH2 TIP3 7375 7.604 -21.770 62.724 1.00 0.00 TIP3 O +ATOM 46390 H1 TIP3 7375 7.569 -21.882 61.756 1.00 0.00 TIP3 H +ATOM 46391 H2 TIP3 7375 7.706 -20.810 62.803 1.00 0.00 TIP3 H +ATOM 46392 OH2 TIP3 7376 1.472 -23.425 63.826 1.00 0.00 TIP3 O +ATOM 46393 H1 TIP3 7376 1.618 -23.434 64.776 1.00 0.00 TIP3 H +ATOM 46394 H2 TIP3 7376 0.522 -23.283 63.912 1.00 0.00 TIP3 H +ATOM 46395 OH2 TIP3 7377 10.660 -22.646 59.665 1.00 0.00 TIP3 O +ATOM 46396 H1 TIP3 7377 11.250 -23.309 59.222 1.00 0.00 TIP3 H +ATOM 46397 H2 TIP3 7377 10.807 -22.824 60.615 1.00 0.00 TIP3 H +ATOM 46398 OH2 TIP3 7378 10.477 -22.674 62.384 1.00 0.00 TIP3 O +ATOM 46399 H1 TIP3 7378 9.534 -22.551 62.587 1.00 0.00 TIP3 H +ATOM 46400 H2 TIP3 7378 10.737 -23.327 63.049 1.00 0.00 TIP3 H +ATOM 46401 OH2 TIP3 7379 11.995 -30.394 58.681 1.00 0.00 TIP3 O +ATOM 46402 H1 TIP3 7379 11.909 -30.543 57.714 1.00 0.00 TIP3 H +ATOM 46403 H2 TIP3 7379 12.833 -29.902 58.679 1.00 0.00 TIP3 H +ATOM 46404 OH2 TIP3 7380 7.612 -36.503 59.131 1.00 0.00 TIP3 O +ATOM 46405 H1 TIP3 7380 7.221 -36.566 60.015 1.00 0.00 TIP3 H +ATOM 46406 H2 TIP3 7380 7.224 -37.315 58.751 1.00 0.00 TIP3 H +ATOM 46407 OH2 TIP3 7381 3.313 -33.561 64.318 1.00 0.00 TIP3 O +ATOM 46408 H1 TIP3 7381 2.395 -33.906 64.262 1.00 0.00 TIP3 H +ATOM 46409 H2 TIP3 7381 3.662 -33.941 63.492 1.00 0.00 TIP3 H +ATOM 46410 OH2 TIP3 7382 8.928 -33.030 63.349 1.00 0.00 TIP3 O +ATOM 46411 H1 TIP3 7382 8.470 -32.265 62.910 1.00 0.00 TIP3 H +ATOM 46412 H2 TIP3 7382 9.571 -33.242 62.644 1.00 0.00 TIP3 H +ATOM 46413 OH2 TIP3 7383 4.317 -36.034 58.260 1.00 0.00 TIP3 O +ATOM 46414 H1 TIP3 7383 3.838 -36.482 58.983 1.00 0.00 TIP3 H +ATOM 46415 H2 TIP3 7383 3.567 -35.649 57.785 1.00 0.00 TIP3 H +ATOM 46416 OH2 TIP3 7384 -1.376 -35.635 60.987 1.00 0.00 TIP3 O +ATOM 46417 H1 TIP3 7384 -0.662 -35.309 60.399 1.00 0.00 TIP3 H +ATOM 46418 H2 TIP3 7384 -2.001 -34.897 61.077 1.00 0.00 TIP3 H +ATOM 46419 OH2 TIP3 7385 0.888 -34.477 63.911 1.00 0.00 TIP3 O +ATOM 46420 H1 TIP3 7385 -0.076 -34.415 63.975 1.00 0.00 TIP3 H +ATOM 46421 H2 TIP3 7385 1.046 -35.442 63.952 1.00 0.00 TIP3 H +ATOM 46422 OH2 TIP3 7386 4.347 -34.436 62.057 1.00 0.00 TIP3 O +ATOM 46423 H1 TIP3 7386 5.306 -34.333 62.109 1.00 0.00 TIP3 H +ATOM 46424 H2 TIP3 7386 4.029 -33.814 61.360 1.00 0.00 TIP3 H +ATOM 46425 OH2 TIP3 7387 3.150 -33.152 59.710 1.00 0.00 TIP3 O +ATOM 46426 H1 TIP3 7387 2.571 -33.719 59.143 1.00 0.00 TIP3 H +ATOM 46427 H2 TIP3 7387 3.892 -33.024 59.105 1.00 0.00 TIP3 H +ATOM 46428 OH2 TIP3 7388 2.209 -37.222 63.861 1.00 0.00 TIP3 O +ATOM 46429 H1 TIP3 7388 1.785 -38.072 63.712 1.00 0.00 TIP3 H +ATOM 46430 H2 TIP3 7388 2.930 -37.229 63.224 1.00 0.00 TIP3 H +ATOM 46431 OH2 TIP3 7389 6.418 -28.804 61.678 1.00 0.00 TIP3 O +ATOM 46432 H1 TIP3 7389 5.621 -29.173 61.232 1.00 0.00 TIP3 H +ATOM 46433 H2 TIP3 7389 6.114 -28.692 62.609 1.00 0.00 TIP3 H +ATOM 46434 OH2 TIP3 7390 10.167 -35.987 59.886 1.00 0.00 TIP3 O +ATOM 46435 H1 TIP3 7390 9.265 -35.788 59.552 1.00 0.00 TIP3 H +ATOM 46436 H2 TIP3 7390 10.550 -35.118 60.131 1.00 0.00 TIP3 H +ATOM 46437 OH2 TIP3 7391 10.977 -34.004 61.347 1.00 0.00 TIP3 O +ATOM 46438 H1 TIP3 7391 11.882 -34.182 61.695 1.00 0.00 TIP3 H +ATOM 46439 H2 TIP3 7391 11.086 -33.187 60.831 1.00 0.00 TIP3 H +ATOM 46440 OH2 TIP3 7392 8.462 -27.288 60.541 1.00 0.00 TIP3 O +ATOM 46441 H1 TIP3 7392 8.143 -26.452 60.942 1.00 0.00 TIP3 H +ATOM 46442 H2 TIP3 7392 7.755 -27.922 60.788 1.00 0.00 TIP3 H +ATOM 46443 OH2 TIP3 7393 15.533 -33.656 61.226 1.00 0.00 TIP3 O +ATOM 46444 H1 TIP3 7393 15.233 -34.099 60.402 1.00 0.00 TIP3 H +ATOM 46445 H2 TIP3 7393 15.854 -32.816 60.842 1.00 0.00 TIP3 H +ATOM 46446 OH2 TIP3 7394 14.157 -25.077 61.534 1.00 0.00 TIP3 O +ATOM 46447 H1 TIP3 7394 13.749 -25.893 61.847 1.00 0.00 TIP3 H +ATOM 46448 H2 TIP3 7394 14.425 -25.290 60.623 1.00 0.00 TIP3 H +ATOM 46449 OH2 TIP3 7395 -0.352 -30.943 59.609 1.00 0.00 TIP3 O +ATOM 46450 H1 TIP3 7395 0.263 -30.195 59.672 1.00 0.00 TIP3 H +ATOM 46451 H2 TIP3 7395 -1.244 -30.635 59.365 1.00 0.00 TIP3 H +ATOM 46452 OH2 TIP3 7396 5.310 -28.386 64.090 1.00 0.00 TIP3 O +ATOM 46453 H1 TIP3 7396 5.014 -27.468 64.267 1.00 0.00 TIP3 H +ATOM 46454 H2 TIP3 7396 4.939 -28.835 64.859 1.00 0.00 TIP3 H +ATOM 46455 OH2 TIP3 7397 4.085 -23.135 63.699 1.00 0.00 TIP3 O +ATOM 46456 H1 TIP3 7397 3.109 -23.207 63.766 1.00 0.00 TIP3 H +ATOM 46457 H2 TIP3 7397 4.304 -22.320 64.142 1.00 0.00 TIP3 H +ATOM 46458 OH2 TIP3 7398 11.617 -27.023 59.324 1.00 0.00 TIP3 O +ATOM 46459 H1 TIP3 7398 11.893 -27.417 60.180 1.00 0.00 TIP3 H +ATOM 46460 H2 TIP3 7398 10.660 -27.156 59.422 1.00 0.00 TIP3 H +ATOM 46461 OH2 TIP3 7399 16.087 -22.626 59.627 1.00 0.00 TIP3 O +ATOM 46462 H1 TIP3 7399 16.781 -21.955 59.449 1.00 0.00 TIP3 H +ATOM 46463 H2 TIP3 7399 15.350 -22.013 59.865 1.00 0.00 TIP3 H +ATOM 46464 OH2 TIP3 7400 12.401 -28.383 61.504 1.00 0.00 TIP3 O +ATOM 46465 H1 TIP3 7400 12.085 -29.089 62.085 1.00 0.00 TIP3 H +ATOM 46466 H2 TIP3 7400 13.333 -28.316 61.771 1.00 0.00 TIP3 H +ATOM 46467 OH2 TIP3 7401 5.718 -25.892 57.830 1.00 0.00 TIP3 O +ATOM 46468 H1 TIP3 7401 5.814 -26.695 57.287 1.00 0.00 TIP3 H +ATOM 46469 H2 TIP3 7401 5.251 -26.302 58.595 1.00 0.00 TIP3 H +ATOM 46470 OH2 TIP3 7402 4.543 -26.372 60.310 1.00 0.00 TIP3 O +ATOM 46471 H1 TIP3 7402 4.787 -26.872 61.094 1.00 0.00 TIP3 H +ATOM 46472 H2 TIP3 7402 4.584 -25.449 60.655 1.00 0.00 TIP3 H +ATOM 46473 OH2 TIP3 7403 1.093 -29.093 60.869 1.00 0.00 TIP3 O +ATOM 46474 H1 TIP3 7403 0.466 -28.519 61.360 1.00 0.00 TIP3 H +ATOM 46475 H2 TIP3 7403 1.620 -28.404 60.418 1.00 0.00 TIP3 H +ATOM 46476 OH2 TIP3 7404 9.627 -36.912 62.321 1.00 0.00 TIP3 O +ATOM 46477 H1 TIP3 7404 9.813 -36.541 61.426 1.00 0.00 TIP3 H +ATOM 46478 H2 TIP3 7404 10.237 -36.378 62.864 1.00 0.00 TIP3 H +ATOM 46479 OH2 TIP3 7405 7.276 -24.730 61.033 1.00 0.00 TIP3 O +ATOM 46480 H1 TIP3 7405 6.454 -24.199 61.122 1.00 0.00 TIP3 H +ATOM 46481 H2 TIP3 7405 7.834 -24.159 60.486 1.00 0.00 TIP3 H +ATOM 46482 OH2 TIP3 7406 6.862 -35.169 63.014 1.00 0.00 TIP3 O +ATOM 46483 H1 TIP3 7406 7.577 -34.516 63.002 1.00 0.00 TIP3 H +ATOM 46484 H2 TIP3 7406 6.463 -35.206 63.896 1.00 0.00 TIP3 H +ATOM 46485 OH2 TIP3 7407 7.752 -38.054 64.028 1.00 0.00 TIP3 O +ATOM 46486 H1 TIP3 7407 7.380 -37.303 64.482 1.00 0.00 TIP3 H +ATOM 46487 H2 TIP3 7407 8.418 -37.642 63.438 1.00 0.00 TIP3 H +ATOM 46488 OH2 TIP3 7408 4.719 -23.719 61.072 1.00 0.00 TIP3 O +ATOM 46489 H1 TIP3 7408 4.801 -22.914 60.506 1.00 0.00 TIP3 H +ATOM 46490 H2 TIP3 7408 4.401 -23.313 61.909 1.00 0.00 TIP3 H +ATOM 46491 OH2 TIP3 7409 3.375 -37.012 60.679 1.00 0.00 TIP3 O +ATOM 46492 H1 TIP3 7409 3.239 -36.086 60.956 1.00 0.00 TIP3 H +ATOM 46493 H2 TIP3 7409 4.315 -37.152 60.877 1.00 0.00 TIP3 H +ATOM 46494 OH2 TIP3 7410 1.576 -26.582 59.664 1.00 0.00 TIP3 O +ATOM 46495 H1 TIP3 7410 2.191 -25.925 60.037 1.00 0.00 TIP3 H +ATOM 46496 H2 TIP3 7410 2.129 -26.969 58.948 1.00 0.00 TIP3 H +ATOM 46497 OH2 TIP3 7411 -0.686 -33.183 58.324 1.00 0.00 TIP3 O +ATOM 46498 H1 TIP3 7411 -0.054 -32.848 58.992 1.00 0.00 TIP3 H +ATOM 46499 H2 TIP3 7411 -0.642 -34.127 58.530 1.00 0.00 TIP3 H +ATOM 46500 OH2 TIP3 7412 -0.394 -25.331 63.618 1.00 0.00 TIP3 O +ATOM 46501 H1 TIP3 7412 -1.183 -24.780 63.647 1.00 0.00 TIP3 H +ATOM 46502 H2 TIP3 7412 0.183 -24.751 63.088 1.00 0.00 TIP3 H +ATOM 46503 OH2 TIP3 7413 7.717 -24.031 57.936 1.00 0.00 TIP3 O +ATOM 46504 H1 TIP3 7413 7.080 -24.714 58.237 1.00 0.00 TIP3 H +ATOM 46505 H2 TIP3 7413 8.489 -24.601 57.761 1.00 0.00 TIP3 H +ATOM 46506 OH2 TIP3 7414 12.384 -24.391 58.515 1.00 0.00 TIP3 O +ATOM 46507 H1 TIP3 7414 12.661 -25.284 58.745 1.00 0.00 TIP3 H +ATOM 46508 H2 TIP3 7414 12.870 -24.131 57.711 1.00 0.00 TIP3 H +ATOM 46509 OH2 TIP3 7415 3.228 -28.319 57.989 1.00 0.00 TIP3 O +ATOM 46510 H1 TIP3 7415 3.286 -29.144 58.486 1.00 0.00 TIP3 H +ATOM 46511 H2 TIP3 7415 3.873 -28.546 57.295 1.00 0.00 TIP3 H +ATOM 46512 OH2 TIP3 7416 8.471 -27.280 57.738 1.00 0.00 TIP3 O +ATOM 46513 H1 TIP3 7416 8.311 -27.191 58.693 1.00 0.00 TIP3 H +ATOM 46514 H2 TIP3 7416 8.379 -28.253 57.626 1.00 0.00 TIP3 H +ATOM 46515 OH2 TIP3 7417 4.328 -30.365 60.462 1.00 0.00 TIP3 O +ATOM 46516 H1 TIP3 7417 3.800 -30.958 61.008 1.00 0.00 TIP3 H +ATOM 46517 H2 TIP3 7417 4.641 -30.992 59.764 1.00 0.00 TIP3 H +ATOM 46518 OH2 TIP3 7418 5.455 -32.130 58.663 1.00 0.00 TIP3 O +ATOM 46519 H1 TIP3 7418 5.318 -32.172 57.683 1.00 0.00 TIP3 H +ATOM 46520 H2 TIP3 7418 6.430 -32.080 58.694 1.00 0.00 TIP3 H +ATOM 46521 OH2 TIP3 7419 14.773 -29.878 58.037 1.00 0.00 TIP3 O +ATOM 46522 H1 TIP3 7419 14.594 -30.189 57.134 1.00 0.00 TIP3 H +ATOM 46523 H2 TIP3 7419 14.876 -28.907 57.899 1.00 0.00 TIP3 H +ATOM 46524 OH2 TIP3 7420 5.250 -21.453 59.698 1.00 0.00 TIP3 O +ATOM 46525 H1 TIP3 7420 6.211 -21.388 59.804 1.00 0.00 TIP3 H +ATOM 46526 H2 TIP3 7420 5.130 -20.844 58.957 1.00 0.00 TIP3 H +ATOM 46527 OH2 TIP3 7421 -1.153 -26.887 59.224 1.00 0.00 TIP3 O +ATOM 46528 H1 TIP3 7421 -0.190 -26.735 59.371 1.00 0.00 TIP3 H +ATOM 46529 H2 TIP3 7421 -1.135 -27.480 58.430 1.00 0.00 TIP3 H +ATOM 46530 OH2 TIP3 7422 -2.402 -21.465 64.163 1.00 0.00 TIP3 O +ATOM 46531 H1 TIP3 7422 -3.110 -21.954 63.686 1.00 0.00 TIP3 H +ATOM 46532 H2 TIP3 7422 -2.121 -22.134 64.788 1.00 0.00 TIP3 H +ATOM 46533 OH2 TIP3 7423 15.294 -28.829 62.003 1.00 0.00 TIP3 O +ATOM 46534 H1 TIP3 7423 16.185 -28.462 62.158 1.00 0.00 TIP3 H +ATOM 46535 H2 TIP3 7423 15.310 -29.595 62.604 1.00 0.00 TIP3 H +ATOM 46536 OH2 TIP3 7424 15.777 -30.896 63.662 1.00 0.00 TIP3 O +ATOM 46537 H1 TIP3 7424 15.093 -31.470 64.063 1.00 0.00 TIP3 H +ATOM 46538 H2 TIP3 7424 16.346 -30.652 64.424 1.00 0.00 TIP3 H +ATOM 46539 OH2 TIP3 7425 15.986 -31.014 60.311 1.00 0.00 TIP3 O +ATOM 46540 H1 TIP3 7425 15.399 -30.734 59.571 1.00 0.00 TIP3 H +ATOM 46541 H2 TIP3 7425 15.868 -30.250 60.900 1.00 0.00 TIP3 H +ATOM 46542 OH2 TIP3 7426 14.343 -33.770 58.730 1.00 0.00 TIP3 O +ATOM 46543 H1 TIP3 7426 14.415 -33.102 58.038 1.00 0.00 TIP3 H +ATOM 46544 H2 TIP3 7426 14.138 -34.599 58.250 1.00 0.00 TIP3 H +ATOM 46545 OH2 TIP3 7427 13.386 -32.251 64.317 1.00 0.00 TIP3 O +ATOM 46546 H1 TIP3 7427 13.253 -33.220 64.276 1.00 0.00 TIP3 H +ATOM 46547 H2 TIP3 7427 13.122 -32.027 65.236 1.00 0.00 TIP3 H +ATOM 46548 OH2 TIP3 7428 13.607 -36.278 57.937 1.00 0.00 TIP3 O +ATOM 46549 H1 TIP3 7428 14.184 -36.758 58.564 1.00 0.00 TIP3 H +ATOM 46550 H2 TIP3 7428 12.747 -36.716 58.056 1.00 0.00 TIP3 H +ATOM 46551 OH2 TIP3 7429 13.127 -34.719 62.867 1.00 0.00 TIP3 O +ATOM 46552 H1 TIP3 7429 13.435 -35.644 62.997 1.00 0.00 TIP3 H +ATOM 46553 H2 TIP3 7429 13.955 -34.336 62.530 1.00 0.00 TIP3 H +ATOM 46554 OH2 TIP3 7430 13.879 -37.584 62.819 1.00 0.00 TIP3 O +ATOM 46555 H1 TIP3 7430 14.000 -37.946 63.703 1.00 0.00 TIP3 H +ATOM 46556 H2 TIP3 7430 13.201 -38.192 62.450 1.00 0.00 TIP3 H +ATOM 46557 OH2 TIP3 7431 15.590 -37.457 59.564 1.00 0.00 TIP3 O +ATOM 46558 H1 TIP3 7431 16.066 -38.118 59.015 1.00 0.00 TIP3 H +ATOM 46559 H2 TIP3 7431 16.277 -36.768 59.690 1.00 0.00 TIP3 H +ATOM 46560 OH2 TIP3 7432 -2.168 -37.287 62.870 1.00 0.00 TIP3 O +ATOM 46561 H1 TIP3 7432 -3.038 -37.248 62.470 1.00 0.00 TIP3 H +ATOM 46562 H2 TIP3 7432 -1.615 -36.980 62.106 1.00 0.00 TIP3 H +ATOM 46563 OH2 TIP3 7433 12.991 -21.819 64.325 1.00 0.00 TIP3 O +ATOM 46564 H1 TIP3 7433 13.412 -22.595 63.908 1.00 0.00 TIP3 H +ATOM 46565 H2 TIP3 7433 13.138 -21.969 65.267 1.00 0.00 TIP3 H +ATOM 46566 OH2 TIP3 7434 -0.580 -38.520 61.067 1.00 0.00 TIP3 O +ATOM 46567 H1 TIP3 7434 -0.249 -38.466 60.132 1.00 0.00 TIP3 H +ATOM 46568 H2 TIP3 7434 -1.507 -38.679 60.986 1.00 0.00 TIP3 H +ATOM 46569 OH2 TIP3 7435 5.041 -38.733 64.662 1.00 0.00 TIP3 O +ATOM 46570 H1 TIP3 7435 5.983 -38.811 64.482 1.00 0.00 TIP3 H +ATOM 46571 H2 TIP3 7435 4.897 -39.480 65.256 1.00 0.00 TIP3 H +ATOM 46572 OH2 TIP3 7436 11.896 -39.172 62.038 1.00 0.00 TIP3 O +ATOM 46573 H1 TIP3 7436 11.148 -38.623 61.749 1.00 0.00 TIP3 H +ATOM 46574 H2 TIP3 7436 11.534 -40.066 62.045 1.00 0.00 TIP3 H +ATOM 46575 OH2 TIP3 7437 -0.868 -23.546 61.521 1.00 0.00 TIP3 O +ATOM 46576 H1 TIP3 7437 -1.602 -23.552 60.889 1.00 0.00 TIP3 H +ATOM 46577 H2 TIP3 7437 -0.871 -22.606 61.739 1.00 0.00 TIP3 H +ATOM 46578 OH2 TIP3 7438 1.110 -38.137 59.330 1.00 0.00 TIP3 O +ATOM 46579 H1 TIP3 7438 1.557 -38.142 58.465 1.00 0.00 TIP3 H +ATOM 46580 H2 TIP3 7438 1.413 -37.241 59.615 1.00 0.00 TIP3 H +ATOM 46581 OH2 TIP3 7439 6.012 -37.290 61.481 1.00 0.00 TIP3 O +ATOM 46582 H1 TIP3 7439 6.364 -37.857 62.180 1.00 0.00 TIP3 H +ATOM 46583 H2 TIP3 7439 6.081 -36.405 61.886 1.00 0.00 TIP3 H +ATOM 46584 OH2 TIP3 7440 7.986 -22.163 59.892 1.00 0.00 TIP3 O +ATOM 46585 H1 TIP3 7440 8.929 -22.012 59.685 1.00 0.00 TIP3 H +ATOM 46586 H2 TIP3 7440 7.787 -22.728 59.117 1.00 0.00 TIP3 H +ATOM 46587 OH2 TIP3 7441 14.767 -22.786 62.613 1.00 0.00 TIP3 O +ATOM 46588 H1 TIP3 7441 14.513 -23.527 62.020 1.00 0.00 TIP3 H +ATOM 46589 H2 TIP3 7441 14.567 -22.005 62.050 1.00 0.00 TIP3 H +ATOM 46590 OH2 TIP3 7442 0.937 -22.420 58.575 1.00 0.00 TIP3 O +ATOM 46591 H1 TIP3 7442 0.634 -22.348 59.480 1.00 0.00 TIP3 H +ATOM 46592 H2 TIP3 7442 1.646 -23.088 58.651 1.00 0.00 TIP3 H +ATOM 46593 OH2 TIP3 7443 16.913 -33.261 63.859 1.00 0.00 TIP3 O +ATOM 46594 H1 TIP3 7443 16.804 -32.341 63.553 1.00 0.00 TIP3 H +ATOM 46595 H2 TIP3 7443 16.659 -33.749 63.065 1.00 0.00 TIP3 H +ATOM 46596 OH2 TIP3 7444 29.793 -35.893 64.270 1.00 0.00 TIP3 O +ATOM 46597 H1 TIP3 7444 30.078 -35.956 65.200 1.00 0.00 TIP3 H +ATOM 46598 H2 TIP3 7444 30.243 -35.091 63.970 1.00 0.00 TIP3 H +ATOM 46599 OH2 TIP3 7445 28.466 -27.475 63.356 1.00 0.00 TIP3 O +ATOM 46600 H1 TIP3 7445 27.948 -27.747 62.575 1.00 0.00 TIP3 H +ATOM 46601 H2 TIP3 7445 28.056 -26.590 63.533 1.00 0.00 TIP3 H +ATOM 46602 OH2 TIP3 7446 17.895 -27.677 62.050 1.00 0.00 TIP3 O +ATOM 46603 H1 TIP3 7446 17.601 -27.285 61.204 1.00 0.00 TIP3 H +ATOM 46604 H2 TIP3 7446 17.913 -26.858 62.597 1.00 0.00 TIP3 H +ATOM 46605 OH2 TIP3 7447 31.204 -26.592 63.798 1.00 0.00 TIP3 O +ATOM 46606 H1 TIP3 7447 30.490 -26.998 63.277 1.00 0.00 TIP3 H +ATOM 46607 H2 TIP3 7447 30.947 -26.785 64.717 1.00 0.00 TIP3 H +ATOM 46608 OH2 TIP3 7448 27.054 -30.751 62.276 1.00 0.00 TIP3 O +ATOM 46609 H1 TIP3 7448 26.396 -30.179 61.834 1.00 0.00 TIP3 H +ATOM 46610 H2 TIP3 7448 27.747 -30.770 61.582 1.00 0.00 TIP3 H +ATOM 46611 OH2 TIP3 7449 27.125 -32.216 59.159 1.00 0.00 TIP3 O +ATOM 46612 H1 TIP3 7449 27.802 -32.196 59.856 1.00 0.00 TIP3 H +ATOM 46613 H2 TIP3 7449 27.439 -32.968 58.645 1.00 0.00 TIP3 H +ATOM 46614 OH2 TIP3 7450 30.483 -30.612 63.085 1.00 0.00 TIP3 O +ATOM 46615 H1 TIP3 7450 29.641 -30.411 63.532 1.00 0.00 TIP3 H +ATOM 46616 H2 TIP3 7450 30.906 -31.399 63.492 1.00 0.00 TIP3 H +ATOM 46617 OH2 TIP3 7451 29.354 -31.370 60.754 1.00 0.00 TIP3 O +ATOM 46618 H1 TIP3 7451 29.948 -31.216 61.514 1.00 0.00 TIP3 H +ATOM 46619 H2 TIP3 7451 29.829 -30.892 60.031 1.00 0.00 TIP3 H +ATOM 46620 OH2 TIP3 7452 27.488 -24.946 63.718 1.00 0.00 TIP3 O +ATOM 46621 H1 TIP3 7452 27.999 -24.430 64.346 1.00 0.00 TIP3 H +ATOM 46622 H2 TIP3 7452 26.725 -24.343 63.586 1.00 0.00 TIP3 H +ATOM 46623 OH2 TIP3 7453 33.095 -39.618 60.670 1.00 0.00 TIP3 O +ATOM 46624 H1 TIP3 7453 32.181 -39.528 60.986 1.00 0.00 TIP3 H +ATOM 46625 H2 TIP3 7453 33.272 -38.756 60.269 1.00 0.00 TIP3 H +ATOM 46626 OH2 TIP3 7454 20.608 -31.067 62.782 1.00 0.00 TIP3 O +ATOM 46627 H1 TIP3 7454 20.398 -30.383 62.119 1.00 0.00 TIP3 H +ATOM 46628 H2 TIP3 7454 20.279 -31.873 62.367 1.00 0.00 TIP3 H +ATOM 46629 OH2 TIP3 7455 34.170 -25.328 59.032 1.00 0.00 TIP3 O +ATOM 46630 H1 TIP3 7455 34.333 -24.381 59.164 1.00 0.00 TIP3 H +ATOM 46631 H2 TIP3 7455 35.048 -25.729 58.983 1.00 0.00 TIP3 H +ATOM 46632 OH2 TIP3 7456 26.435 -21.819 62.707 1.00 0.00 TIP3 O +ATOM 46633 H1 TIP3 7456 26.452 -21.896 61.737 1.00 0.00 TIP3 H +ATOM 46634 H2 TIP3 7456 26.545 -20.859 62.823 1.00 0.00 TIP3 H +ATOM 46635 OH2 TIP3 7457 20.331 -23.436 63.801 1.00 0.00 TIP3 O +ATOM 46636 H1 TIP3 7457 20.472 -23.439 64.758 1.00 0.00 TIP3 H +ATOM 46637 H2 TIP3 7457 19.390 -23.238 63.890 1.00 0.00 TIP3 H +ATOM 46638 OH2 TIP3 7458 30.063 -22.328 59.819 1.00 0.00 TIP3 O +ATOM 46639 H1 TIP3 7458 30.035 -23.169 59.289 1.00 0.00 TIP3 H +ATOM 46640 H2 TIP3 7458 29.685 -22.694 60.645 1.00 0.00 TIP3 H +ATOM 46641 OH2 TIP3 7459 29.293 -22.676 62.398 1.00 0.00 TIP3 O +ATOM 46642 H1 TIP3 7459 28.346 -22.543 62.559 1.00 0.00 TIP3 H +ATOM 46643 H2 TIP3 7459 29.546 -23.353 63.042 1.00 0.00 TIP3 H +ATOM 46644 OH2 TIP3 7460 30.833 -30.370 58.679 1.00 0.00 TIP3 O +ATOM 46645 H1 TIP3 7460 30.747 -30.530 57.713 1.00 0.00 TIP3 H +ATOM 46646 H2 TIP3 7460 31.685 -29.901 58.673 1.00 0.00 TIP3 H +ATOM 46647 OH2 TIP3 7461 26.474 -36.462 59.144 1.00 0.00 TIP3 O +ATOM 46648 H1 TIP3 7461 26.102 -36.551 60.031 1.00 0.00 TIP3 H +ATOM 46649 H2 TIP3 7461 26.105 -37.285 58.766 1.00 0.00 TIP3 H +ATOM 46650 OH2 TIP3 7462 22.155 -33.502 64.307 1.00 0.00 TIP3 O +ATOM 46651 H1 TIP3 7462 21.246 -33.884 64.234 1.00 0.00 TIP3 H +ATOM 46652 H2 TIP3 7462 22.565 -33.975 63.554 1.00 0.00 TIP3 H +ATOM 46653 OH2 TIP3 7463 27.828 -33.023 63.415 1.00 0.00 TIP3 O +ATOM 46654 H1 TIP3 7463 27.322 -32.326 62.941 1.00 0.00 TIP3 H +ATOM 46655 H2 TIP3 7463 28.407 -33.327 62.699 1.00 0.00 TIP3 H +ATOM 46656 OH2 TIP3 7464 23.164 -36.114 58.222 1.00 0.00 TIP3 O +ATOM 46657 H1 TIP3 7464 22.691 -36.510 58.985 1.00 0.00 TIP3 H +ATOM 46658 H2 TIP3 7464 22.449 -35.644 57.778 1.00 0.00 TIP3 H +ATOM 46659 OH2 TIP3 7465 17.152 -35.593 60.702 1.00 0.00 TIP3 O +ATOM 46660 H1 TIP3 7465 18.083 -35.362 60.457 1.00 0.00 TIP3 H +ATOM 46661 H2 TIP3 7465 16.829 -34.784 61.126 1.00 0.00 TIP3 H +ATOM 46662 OH2 TIP3 7466 19.778 -34.492 63.911 1.00 0.00 TIP3 O +ATOM 46663 H1 TIP3 7466 18.817 -34.414 63.973 1.00 0.00 TIP3 H +ATOM 46664 H2 TIP3 7466 19.930 -35.458 63.900 1.00 0.00 TIP3 H +ATOM 46665 OH2 TIP3 7467 23.189 -34.413 62.083 1.00 0.00 TIP3 O +ATOM 46666 H1 TIP3 7467 24.166 -34.395 62.126 1.00 0.00 TIP3 H +ATOM 46667 H2 TIP3 7467 22.919 -33.850 61.339 1.00 0.00 TIP3 H +ATOM 46668 OH2 TIP3 7468 21.990 -33.112 59.672 1.00 0.00 TIP3 O +ATOM 46669 H1 TIP3 7468 21.412 -33.751 59.185 1.00 0.00 TIP3 H +ATOM 46670 H2 TIP3 7468 22.761 -33.112 59.095 1.00 0.00 TIP3 H +ATOM 46671 OH2 TIP3 7469 21.065 -37.229 63.857 1.00 0.00 TIP3 O +ATOM 46672 H1 TIP3 7469 20.643 -38.074 63.688 1.00 0.00 TIP3 H +ATOM 46673 H2 TIP3 7469 21.781 -37.217 63.209 1.00 0.00 TIP3 H +ATOM 46674 OH2 TIP3 7470 25.294 -28.809 61.707 1.00 0.00 TIP3 O +ATOM 46675 H1 TIP3 7470 24.545 -29.181 61.193 1.00 0.00 TIP3 H +ATOM 46676 H2 TIP3 7470 24.993 -28.663 62.628 1.00 0.00 TIP3 H +ATOM 46677 OH2 TIP3 7471 29.034 -35.982 59.832 1.00 0.00 TIP3 O +ATOM 46678 H1 TIP3 7471 28.103 -35.788 59.585 1.00 0.00 TIP3 H +ATOM 46679 H2 TIP3 7471 29.402 -35.128 60.153 1.00 0.00 TIP3 H +ATOM 46680 OH2 TIP3 7472 29.825 -34.022 61.290 1.00 0.00 TIP3 O +ATOM 46681 H1 TIP3 7472 30.689 -34.180 61.729 1.00 0.00 TIP3 H +ATOM 46682 H2 TIP3 7472 29.947 -33.169 60.840 1.00 0.00 TIP3 H +ATOM 46683 OH2 TIP3 7473 27.371 -27.366 60.633 1.00 0.00 TIP3 O +ATOM 46684 H1 TIP3 7473 27.080 -26.450 60.840 1.00 0.00 TIP3 H +ATOM 46685 H2 TIP3 7473 26.579 -27.910 60.757 1.00 0.00 TIP3 H +ATOM 46686 OH2 TIP3 7474 34.684 -33.855 61.153 1.00 0.00 TIP3 O +ATOM 46687 H1 TIP3 7474 34.154 -34.156 60.386 1.00 0.00 TIP3 H +ATOM 46688 H2 TIP3 7474 34.774 -32.916 60.890 1.00 0.00 TIP3 H +ATOM 46689 OH2 TIP3 7475 33.179 -25.203 61.567 1.00 0.00 TIP3 O +ATOM 46690 H1 TIP3 7475 32.522 -25.854 61.866 1.00 0.00 TIP3 H +ATOM 46691 H2 TIP3 7475 33.154 -25.326 60.609 1.00 0.00 TIP3 H +ATOM 46692 OH2 TIP3 7476 18.520 -30.939 59.281 1.00 0.00 TIP3 O +ATOM 46693 H1 TIP3 7476 19.076 -30.400 59.843 1.00 0.00 TIP3 H +ATOM 46694 H2 TIP3 7476 17.602 -30.764 59.561 1.00 0.00 TIP3 H +ATOM 46695 OH2 TIP3 7477 24.119 -28.358 64.120 1.00 0.00 TIP3 O +ATOM 46696 H1 TIP3 7477 23.908 -27.405 64.281 1.00 0.00 TIP3 H +ATOM 46697 H2 TIP3 7477 23.877 -28.723 64.991 1.00 0.00 TIP3 H +ATOM 46698 OH2 TIP3 7478 22.944 -23.116 63.749 1.00 0.00 TIP3 O +ATOM 46699 H1 TIP3 7478 21.962 -23.175 63.736 1.00 0.00 TIP3 H +ATOM 46700 H2 TIP3 7478 23.147 -22.267 64.132 1.00 0.00 TIP3 H +ATOM 46701 OH2 TIP3 7479 30.518 -27.043 59.284 1.00 0.00 TIP3 O +ATOM 46702 H1 TIP3 7479 30.752 -27.420 60.153 1.00 0.00 TIP3 H +ATOM 46703 H2 TIP3 7479 29.553 -27.055 59.400 1.00 0.00 TIP3 H +ATOM 46704 OH2 TIP3 7480 34.908 -22.592 59.628 1.00 0.00 TIP3 O +ATOM 46705 H1 TIP3 7480 35.493 -21.846 59.386 1.00 0.00 TIP3 H +ATOM 46706 H2 TIP3 7480 34.154 -22.018 59.913 1.00 0.00 TIP3 H +ATOM 46707 OH2 TIP3 7481 31.265 -28.372 61.559 1.00 0.00 TIP3 O +ATOM 46708 H1 TIP3 7481 30.960 -29.110 62.111 1.00 0.00 TIP3 H +ATOM 46709 H2 TIP3 7481 32.200 -28.296 61.806 1.00 0.00 TIP3 H +ATOM 46710 OH2 TIP3 7482 24.198 -26.051 57.733 1.00 0.00 TIP3 O +ATOM 46711 H1 TIP3 7482 24.708 -26.779 57.336 1.00 0.00 TIP3 H +ATOM 46712 H2 TIP3 7482 24.066 -26.406 58.633 1.00 0.00 TIP3 H +ATOM 46713 OH2 TIP3 7483 23.372 -26.406 60.375 1.00 0.00 TIP3 O +ATOM 46714 H1 TIP3 7483 23.757 -26.830 61.138 1.00 0.00 TIP3 H +ATOM 46715 H2 TIP3 7483 23.458 -25.457 60.645 1.00 0.00 TIP3 H +ATOM 46716 OH2 TIP3 7484 20.040 -29.084 60.947 1.00 0.00 TIP3 O +ATOM 46717 H1 TIP3 7484 19.190 -28.727 61.292 1.00 0.00 TIP3 H +ATOM 46718 H2 TIP3 7484 20.335 -28.303 60.441 1.00 0.00 TIP3 H +ATOM 46719 OH2 TIP3 7485 28.520 -36.994 62.265 1.00 0.00 TIP3 O +ATOM 46720 H1 TIP3 7485 28.688 -36.520 61.418 1.00 0.00 TIP3 H +ATOM 46721 H2 TIP3 7485 29.012 -36.432 62.905 1.00 0.00 TIP3 H +ATOM 46722 OH2 TIP3 7486 26.022 -24.754 61.100 1.00 0.00 TIP3 O +ATOM 46723 H1 TIP3 7486 25.279 -24.115 61.159 1.00 0.00 TIP3 H +ATOM 46724 H2 TIP3 7486 26.721 -24.323 60.555 1.00 0.00 TIP3 H +ATOM 46725 OH2 TIP3 7487 25.681 -35.096 63.023 1.00 0.00 TIP3 O +ATOM 46726 H1 TIP3 7487 26.504 -34.588 63.103 1.00 0.00 TIP3 H +ATOM 46727 H2 TIP3 7487 25.437 -35.244 63.949 1.00 0.00 TIP3 H +ATOM 46728 OH2 TIP3 7488 26.579 -38.039 64.008 1.00 0.00 TIP3 O +ATOM 46729 H1 TIP3 7488 26.294 -37.262 64.495 1.00 0.00 TIP3 H +ATOM 46730 H2 TIP3 7488 27.291 -37.646 63.462 1.00 0.00 TIP3 H +ATOM 46731 OH2 TIP3 7489 23.535 -23.702 61.043 1.00 0.00 TIP3 O +ATOM 46732 H1 TIP3 7489 23.677 -22.875 60.525 1.00 0.00 TIP3 H +ATOM 46733 H2 TIP3 7489 23.289 -23.340 61.918 1.00 0.00 TIP3 H +ATOM 46734 OH2 TIP3 7490 22.409 -37.179 60.694 1.00 0.00 TIP3 O +ATOM 46735 H1 TIP3 7490 22.063 -36.272 60.904 1.00 0.00 TIP3 H +ATOM 46736 H2 TIP3 7490 23.350 -37.139 60.941 1.00 0.00 TIP3 H +ATOM 46737 OH2 TIP3 7491 20.494 -26.572 59.634 1.00 0.00 TIP3 O +ATOM 46738 H1 TIP3 7491 21.138 -25.949 60.019 1.00 0.00 TIP3 H +ATOM 46739 H2 TIP3 7491 21.025 -26.985 58.934 1.00 0.00 TIP3 H +ATOM 46740 OH2 TIP3 7492 18.556 -33.465 58.288 1.00 0.00 TIP3 O +ATOM 46741 H1 TIP3 7492 18.816 -32.930 59.063 1.00 0.00 TIP3 H +ATOM 46742 H2 TIP3 7492 17.937 -34.082 58.675 1.00 0.00 TIP3 H +ATOM 46743 OH2 TIP3 7493 18.400 -25.323 63.605 1.00 0.00 TIP3 O +ATOM 46744 H1 TIP3 7493 17.670 -24.700 63.594 1.00 0.00 TIP3 H +ATOM 46745 H2 TIP3 7493 19.038 -24.794 63.090 1.00 0.00 TIP3 H +ATOM 46746 OH2 TIP3 7494 25.956 -24.118 57.583 1.00 0.00 TIP3 O +ATOM 46747 H1 TIP3 7494 25.756 -24.707 58.332 1.00 0.00 TIP3 H +ATOM 46748 H2 TIP3 7494 26.918 -24.354 57.653 1.00 0.00 TIP3 H +ATOM 46749 OH2 TIP3 7495 31.264 -24.260 58.198 1.00 0.00 TIP3 O +ATOM 46750 H1 TIP3 7495 31.350 -25.096 58.685 1.00 0.00 TIP3 H +ATOM 46751 H2 TIP3 7495 32.005 -24.228 57.585 1.00 0.00 TIP3 H +ATOM 46752 OH2 TIP3 7496 22.016 -28.387 58.001 1.00 0.00 TIP3 O +ATOM 46753 H1 TIP3 7496 22.128 -29.172 58.551 1.00 0.00 TIP3 H +ATOM 46754 H2 TIP3 7496 22.758 -28.498 57.375 1.00 0.00 TIP3 H +ATOM 46755 OH2 TIP3 7497 27.320 -27.248 57.721 1.00 0.00 TIP3 O +ATOM 46756 H1 TIP3 7497 27.284 -27.142 58.688 1.00 0.00 TIP3 H +ATOM 46757 H2 TIP3 7497 27.301 -28.229 57.660 1.00 0.00 TIP3 H +ATOM 46758 OH2 TIP3 7498 23.285 -30.464 60.441 1.00 0.00 TIP3 O +ATOM 46759 H1 TIP3 7498 22.662 -31.128 60.782 1.00 0.00 TIP3 H +ATOM 46760 H2 TIP3 7498 23.607 -31.005 59.670 1.00 0.00 TIP3 H +ATOM 46761 OH2 TIP3 7499 24.357 -32.092 58.603 1.00 0.00 TIP3 O +ATOM 46762 H1 TIP3 7499 24.176 -32.186 57.643 1.00 0.00 TIP3 H +ATOM 46763 H2 TIP3 7499 25.336 -32.113 58.656 1.00 0.00 TIP3 H +ATOM 46764 OH2 TIP3 7500 33.604 -29.832 58.023 1.00 0.00 TIP3 O +ATOM 46765 H1 TIP3 7500 33.422 -30.191 57.137 1.00 0.00 TIP3 H +ATOM 46766 H2 TIP3 7500 33.676 -28.862 57.854 1.00 0.00 TIP3 H +ATOM 46767 OH2 TIP3 7501 24.105 -21.508 59.611 1.00 0.00 TIP3 O +ATOM 46768 H1 TIP3 7501 25.063 -21.401 59.795 1.00 0.00 TIP3 H +ATOM 46769 H2 TIP3 7501 23.993 -20.801 58.959 1.00 0.00 TIP3 H +ATOM 46770 OH2 TIP3 7502 17.720 -26.913 59.245 1.00 0.00 TIP3 O +ATOM 46771 H1 TIP3 7502 18.686 -26.753 59.333 1.00 0.00 TIP3 H +ATOM 46772 H2 TIP3 7502 17.696 -27.486 58.437 1.00 0.00 TIP3 H +ATOM 46773 OH2 TIP3 7503 16.408 -21.457 64.182 1.00 0.00 TIP3 O +ATOM 46774 H1 TIP3 7503 15.756 -21.956 63.644 1.00 0.00 TIP3 H +ATOM 46775 H2 TIP3 7503 16.740 -22.124 64.781 1.00 0.00 TIP3 H +ATOM 46776 OH2 TIP3 7504 34.167 -28.811 62.021 1.00 0.00 TIP3 O +ATOM 46777 H1 TIP3 7504 35.065 -28.483 62.196 1.00 0.00 TIP3 H +ATOM 46778 H2 TIP3 7504 34.156 -29.593 62.599 1.00 0.00 TIP3 H +ATOM 46779 OH2 TIP3 7505 34.643 -30.914 63.680 1.00 0.00 TIP3 O +ATOM 46780 H1 TIP3 7505 33.930 -31.451 64.086 1.00 0.00 TIP3 H +ATOM 46781 H2 TIP3 7505 35.187 -30.646 64.448 1.00 0.00 TIP3 H +ATOM 46782 OH2 TIP3 7506 34.834 -31.018 60.311 1.00 0.00 TIP3 O +ATOM 46783 H1 TIP3 7506 34.247 -30.726 59.577 1.00 0.00 TIP3 H +ATOM 46784 H2 TIP3 7506 34.768 -30.233 60.883 1.00 0.00 TIP3 H +ATOM 46785 OH2 TIP3 7507 33.215 -33.784 58.762 1.00 0.00 TIP3 O +ATOM 46786 H1 TIP3 7507 33.276 -33.124 58.064 1.00 0.00 TIP3 H +ATOM 46787 H2 TIP3 7507 32.978 -34.597 58.267 1.00 0.00 TIP3 H +ATOM 46788 OH2 TIP3 7508 32.220 -32.244 64.353 1.00 0.00 TIP3 O +ATOM 46789 H1 TIP3 7508 32.067 -33.210 64.267 1.00 0.00 TIP3 H +ATOM 46790 H2 TIP3 7508 31.984 -32.060 65.278 1.00 0.00 TIP3 H +ATOM 46791 OH2 TIP3 7509 32.427 -36.269 57.917 1.00 0.00 TIP3 O +ATOM 46792 H1 TIP3 7509 33.015 -36.740 58.541 1.00 0.00 TIP3 H +ATOM 46793 H2 TIP3 7509 31.586 -36.756 58.014 1.00 0.00 TIP3 H +ATOM 46794 OH2 TIP3 7510 32.009 -34.670 62.864 1.00 0.00 TIP3 O +ATOM 46795 H1 TIP3 7510 32.267 -35.615 63.013 1.00 0.00 TIP3 H +ATOM 46796 H2 TIP3 7510 32.855 -34.347 62.523 1.00 0.00 TIP3 H +ATOM 46797 OH2 TIP3 7511 32.749 -37.604 62.820 1.00 0.00 TIP3 O +ATOM 46798 H1 TIP3 7511 32.857 -37.937 63.717 1.00 0.00 TIP3 H +ATOM 46799 H2 TIP3 7511 32.063 -38.205 62.460 1.00 0.00 TIP3 H +ATOM 46800 OH2 TIP3 7512 34.534 -37.431 59.624 1.00 0.00 TIP3 O +ATOM 46801 H1 TIP3 7512 34.867 -38.111 59.001 1.00 0.00 TIP3 H +ATOM 46802 H2 TIP3 7512 35.234 -36.760 59.594 1.00 0.00 TIP3 H +ATOM 46803 OH2 TIP3 7513 16.760 -37.235 62.801 1.00 0.00 TIP3 O +ATOM 46804 H1 TIP3 7513 15.858 -37.233 62.455 1.00 0.00 TIP3 H +ATOM 46805 H2 TIP3 7513 17.262 -36.962 62.006 1.00 0.00 TIP3 H +ATOM 46806 OH2 TIP3 7514 31.734 -21.929 64.367 1.00 0.00 TIP3 O +ATOM 46807 H1 TIP3 7514 32.289 -22.587 63.917 1.00 0.00 TIP3 H +ATOM 46808 H2 TIP3 7514 32.053 -21.942 65.270 1.00 0.00 TIP3 H +ATOM 46809 OH2 TIP3 7515 18.367 -38.516 60.901 1.00 0.00 TIP3 O +ATOM 46810 H1 TIP3 7515 18.567 -38.512 59.942 1.00 0.00 TIP3 H +ATOM 46811 H2 TIP3 7515 17.428 -38.643 60.969 1.00 0.00 TIP3 H +ATOM 46812 OH2 TIP3 7516 23.876 -38.747 64.621 1.00 0.00 TIP3 O +ATOM 46813 H1 TIP3 7516 24.834 -38.790 64.495 1.00 0.00 TIP3 H +ATOM 46814 H2 TIP3 7516 23.759 -39.481 65.247 1.00 0.00 TIP3 H +ATOM 46815 OH2 TIP3 7517 30.752 -39.193 62.038 1.00 0.00 TIP3 O +ATOM 46816 H1 TIP3 7517 30.011 -38.611 61.790 1.00 0.00 TIP3 H +ATOM 46817 H2 TIP3 7517 30.353 -40.073 62.087 1.00 0.00 TIP3 H +ATOM 46818 OH2 TIP3 7518 17.983 -23.489 61.558 1.00 0.00 TIP3 O +ATOM 46819 H1 TIP3 7518 17.270 -23.510 60.896 1.00 0.00 TIP3 H +ATOM 46820 H2 TIP3 7518 18.017 -22.537 61.715 1.00 0.00 TIP3 H +ATOM 46821 OH2 TIP3 7519 19.890 -38.192 58.881 1.00 0.00 TIP3 O +ATOM 46822 H1 TIP3 7519 20.636 -38.197 58.257 1.00 0.00 TIP3 H +ATOM 46823 H2 TIP3 7519 20.172 -37.442 59.473 1.00 0.00 TIP3 H +ATOM 46824 OH2 TIP3 7520 24.935 -37.285 61.520 1.00 0.00 TIP3 O +ATOM 46825 H1 TIP3 7520 25.268 -37.853 62.229 1.00 0.00 TIP3 H +ATOM 46826 H2 TIP3 7520 24.997 -36.399 61.938 1.00 0.00 TIP3 H +ATOM 46827 OH2 TIP3 7521 26.734 -21.923 59.792 1.00 0.00 TIP3 O +ATOM 46828 H1 TIP3 7521 27.707 -21.937 59.760 1.00 0.00 TIP3 H +ATOM 46829 H2 TIP3 7521 26.618 -22.710 59.225 1.00 0.00 TIP3 H +ATOM 46830 OH2 TIP3 7522 33.604 -22.767 62.589 1.00 0.00 TIP3 O +ATOM 46831 H1 TIP3 7522 33.283 -23.500 62.025 1.00 0.00 TIP3 H +ATOM 46832 H2 TIP3 7522 33.349 -21.967 62.071 1.00 0.00 TIP3 H +ATOM 46833 OH2 TIP3 7523 19.742 -22.512 58.476 1.00 0.00 TIP3 O +ATOM 46834 H1 TIP3 7523 19.434 -22.240 59.356 1.00 0.00 TIP3 H +ATOM 46835 H2 TIP3 7523 20.517 -23.066 58.701 1.00 0.00 TIP3 H +ATOM 46836 OH2 TIP3 7524 35.870 -33.264 63.820 1.00 0.00 TIP3 O +ATOM 46837 H1 TIP3 7524 35.671 -32.340 63.583 1.00 0.00 TIP3 H +ATOM 46838 H2 TIP3 7524 35.490 -33.734 63.067 1.00 0.00 TIP3 H +ATOM 46839 OH2 TIP3 7525 36.794 -27.650 62.073 1.00 0.00 TIP3 O +ATOM 46840 H1 TIP3 7525 36.347 -27.313 61.290 1.00 0.00 TIP3 H +ATOM 46841 H2 TIP3 7525 36.836 -26.836 62.634 1.00 0.00 TIP3 H +ATOM 46842 OH2 TIP3 7526 39.850 -30.845 62.605 1.00 0.00 TIP3 O +ATOM 46843 H1 TIP3 7526 39.567 -30.040 62.145 1.00 0.00 TIP3 H +ATOM 46844 H2 TIP3 7526 39.167 -31.495 62.438 1.00 0.00 TIP3 H +ATOM 46845 OH2 TIP3 7527 39.132 -23.704 63.845 1.00 0.00 TIP3 O +ATOM 46846 H1 TIP3 7527 39.334 -23.595 64.780 1.00 0.00 TIP3 H +ATOM 46847 H2 TIP3 7527 38.244 -23.316 63.920 1.00 0.00 TIP3 H +ATOM 46848 OH2 TIP3 7528 36.663 -35.636 60.645 1.00 0.00 TIP3 O +ATOM 46849 H1 TIP3 7528 37.152 -35.020 60.076 1.00 0.00 TIP3 H +ATOM 46850 H2 TIP3 7528 35.991 -35.027 61.018 1.00 0.00 TIP3 H +ATOM 46851 OH2 TIP3 7529 38.432 -34.583 63.696 1.00 0.00 TIP3 O +ATOM 46852 H1 TIP3 7529 37.557 -34.448 64.074 1.00 0.00 TIP3 H +ATOM 46853 H2 TIP3 7529 38.731 -35.434 64.077 1.00 0.00 TIP3 H +ATOM 46854 OH2 TIP3 7530 -40.580 -37.081 63.979 1.00 0.00 TIP3 O +ATOM 46855 H1 TIP3 7530 -40.680 -38.037 64.035 1.00 0.00 TIP3 H +ATOM 46856 H2 TIP3 7530 -39.592 -36.982 63.986 1.00 0.00 TIP3 H +ATOM 46857 OH2 TIP3 7531 37.363 -30.999 59.250 1.00 0.00 TIP3 O +ATOM 46858 H1 TIP3 7531 37.917 -30.454 59.840 1.00 0.00 TIP3 H +ATOM 46859 H2 TIP3 7531 36.456 -30.787 59.542 1.00 0.00 TIP3 H +ATOM 46860 OH2 TIP3 7532 38.735 -29.057 60.751 1.00 0.00 TIP3 O +ATOM 46861 H1 TIP3 7532 38.091 -28.762 61.425 1.00 0.00 TIP3 H +ATOM 46862 H2 TIP3 7532 39.275 -28.274 60.665 1.00 0.00 TIP3 H +ATOM 46863 OH2 TIP3 7533 39.100 -26.399 59.610 1.00 0.00 TIP3 O +ATOM 46864 H1 TIP3 7533 39.754 -25.873 60.100 1.00 0.00 TIP3 H +ATOM 46865 H2 TIP3 7533 39.768 -27.019 59.262 1.00 0.00 TIP3 H +ATOM 46866 OH2 TIP3 7534 37.633 -33.844 58.846 1.00 0.00 TIP3 O +ATOM 46867 H1 TIP3 7534 37.608 -32.887 59.012 1.00 0.00 TIP3 H +ATOM 46868 H2 TIP3 7534 36.753 -34.054 58.516 1.00 0.00 TIP3 H +ATOM 46869 OH2 TIP3 7535 37.116 -25.380 63.491 1.00 0.00 TIP3 O +ATOM 46870 H1 TIP3 7535 36.505 -24.656 63.679 1.00 0.00 TIP3 H +ATOM 46871 H2 TIP3 7535 37.888 -24.848 63.194 1.00 0.00 TIP3 H +ATOM 46872 OH2 TIP3 7536 36.538 -26.817 59.096 1.00 0.00 TIP3 O +ATOM 46873 H1 TIP3 7536 37.471 -26.922 59.403 1.00 0.00 TIP3 H +ATOM 46874 H2 TIP3 7536 36.485 -27.554 58.438 1.00 0.00 TIP3 H +ATOM 46875 OH2 TIP3 7537 35.290 -21.475 64.167 1.00 0.00 TIP3 O +ATOM 46876 H1 TIP3 7537 34.608 -21.952 63.648 1.00 0.00 TIP3 H +ATOM 46877 H2 TIP3 7537 35.589 -22.151 64.785 1.00 0.00 TIP3 H +ATOM 46878 OH2 TIP3 7538 35.680 -37.214 62.794 1.00 0.00 TIP3 O +ATOM 46879 H1 TIP3 7538 34.759 -37.241 62.502 1.00 0.00 TIP3 H +ATOM 46880 H2 TIP3 7538 36.126 -36.909 61.980 1.00 0.00 TIP3 H +ATOM 46881 OH2 TIP3 7539 37.039 -38.425 60.815 1.00 0.00 TIP3 O +ATOM 46882 H1 TIP3 7539 37.094 -38.409 59.843 1.00 0.00 TIP3 H +ATOM 46883 H2 TIP3 7539 36.136 -38.658 61.034 1.00 0.00 TIP3 H +ATOM 46884 OH2 TIP3 7540 36.734 -23.165 62.015 1.00 0.00 TIP3 O +ATOM 46885 H1 TIP3 7540 35.926 -23.155 61.481 1.00 0.00 TIP3 H +ATOM 46886 H2 TIP3 7540 36.935 -22.211 61.951 1.00 0.00 TIP3 H +ATOM 46887 OH2 TIP3 7541 38.824 -37.666 59.045 1.00 0.00 TIP3 O +ATOM 46888 H1 TIP3 7541 39.442 -37.995 58.391 1.00 0.00 TIP3 H +ATOM 46889 H2 TIP3 7541 39.357 -37.056 59.593 1.00 0.00 TIP3 H +ATOM 46890 OH2 TIP3 7542 38.488 -22.862 58.710 1.00 0.00 TIP3 O +ATOM 46891 H1 TIP3 7542 38.373 -22.086 59.298 1.00 0.00 TIP3 H +ATOM 46892 H2 TIP3 7542 39.448 -22.873 58.582 1.00 0.00 TIP3 H +ATOM 46893 OH2 TIP3 7543 -39.530 -14.358 63.839 1.00 0.00 TIP3 O +ATOM 46894 H1 TIP3 7543 -39.628 -13.422 63.540 1.00 0.00 TIP3 H +ATOM 46895 H2 TIP3 7543 -40.073 -14.846 63.216 1.00 0.00 TIP3 H +ATOM 46896 OH2 TIP3 7544 -26.816 -17.044 64.270 1.00 0.00 TIP3 O +ATOM 46897 H1 TIP3 7544 -26.502 -17.177 65.182 1.00 0.00 TIP3 H +ATOM 46898 H2 TIP3 7544 -26.305 -16.277 63.984 1.00 0.00 TIP3 H +ATOM 46899 OH2 TIP3 7545 -27.943 -8.588 63.043 1.00 0.00 TIP3 O +ATOM 46900 H1 TIP3 7545 -28.711 -9.091 62.731 1.00 0.00 TIP3 H +ATOM 46901 H2 TIP3 7545 -28.384 -7.839 63.494 1.00 0.00 TIP3 H +ATOM 46902 OH2 TIP3 7546 -38.809 -8.745 62.116 1.00 0.00 TIP3 O +ATOM 46903 H1 TIP3 7546 -38.954 -8.452 61.228 1.00 0.00 TIP3 H +ATOM 46904 H2 TIP3 7546 -38.588 -7.917 62.585 1.00 0.00 TIP3 H +ATOM 46905 OH2 TIP3 7547 -25.320 -7.754 63.759 1.00 0.00 TIP3 O +ATOM 46906 H1 TIP3 7547 -26.073 -8.156 63.278 1.00 0.00 TIP3 H +ATOM 46907 H2 TIP3 7547 -25.619 -7.886 64.685 1.00 0.00 TIP3 H +ATOM 46908 OH2 TIP3 7548 -29.522 -12.009 62.167 1.00 0.00 TIP3 O +ATOM 46909 H1 TIP3 7548 -30.187 -11.350 61.897 1.00 0.00 TIP3 H +ATOM 46910 H2 TIP3 7548 -28.801 -11.841 61.544 1.00 0.00 TIP3 H +ATOM 46911 OH2 TIP3 7549 -29.470 -13.388 59.194 1.00 0.00 TIP3 O +ATOM 46912 H1 TIP3 7549 -28.760 -13.322 59.856 1.00 0.00 TIP3 H +ATOM 46913 H2 TIP3 7549 -29.089 -14.054 58.614 1.00 0.00 TIP3 H +ATOM 46914 OH2 TIP3 7550 -26.080 -11.768 63.091 1.00 0.00 TIP3 O +ATOM 46915 H1 TIP3 7550 -26.915 -11.536 63.563 1.00 0.00 TIP3 H +ATOM 46916 H2 TIP3 7550 -25.689 -12.543 63.539 1.00 0.00 TIP3 H +ATOM 46917 OH2 TIP3 7551 -27.196 -12.523 60.759 1.00 0.00 TIP3 O +ATOM 46918 H1 TIP3 7551 -26.661 -12.337 61.558 1.00 0.00 TIP3 H +ATOM 46919 H2 TIP3 7551 -26.717 -12.023 60.052 1.00 0.00 TIP3 H +ATOM 46920 OH2 TIP3 7552 -28.989 -5.595 63.507 1.00 0.00 TIP3 O +ATOM 46921 H1 TIP3 7552 -28.636 -5.606 64.393 1.00 0.00 TIP3 H +ATOM 46922 H2 TIP3 7552 -29.910 -5.295 63.635 1.00 0.00 TIP3 H +ATOM 46923 OH2 TIP3 7553 -23.483 -20.871 60.609 1.00 0.00 TIP3 O +ATOM 46924 H1 TIP3 7553 -24.381 -20.725 60.980 1.00 0.00 TIP3 H +ATOM 46925 H2 TIP3 7553 -23.232 -19.983 60.297 1.00 0.00 TIP3 H +ATOM 46926 OH2 TIP3 7554 -35.049 -12.026 62.585 1.00 0.00 TIP3 O +ATOM 46927 H1 TIP3 7554 -35.660 -11.326 62.300 1.00 0.00 TIP3 H +ATOM 46928 H2 TIP3 7554 -35.768 -12.698 62.631 1.00 0.00 TIP3 H +ATOM 46929 OH2 TIP3 7555 -22.350 -6.438 58.954 1.00 0.00 TIP3 O +ATOM 46930 H1 TIP3 7555 -22.296 -5.505 59.249 1.00 0.00 TIP3 H +ATOM 46931 H2 TIP3 7555 -21.457 -6.716 59.210 1.00 0.00 TIP3 H +ATOM 46932 OH2 TIP3 7556 -30.091 -2.942 62.698 1.00 0.00 TIP3 O +ATOM 46933 H1 TIP3 7556 -30.131 -3.055 61.733 1.00 0.00 TIP3 H +ATOM 46934 H2 TIP3 7556 -30.020 -1.983 62.810 1.00 0.00 TIP3 H +ATOM 46935 OH2 TIP3 7557 -36.248 -4.836 63.893 1.00 0.00 TIP3 O +ATOM 46936 H1 TIP3 7557 -36.169 -4.604 64.826 1.00 0.00 TIP3 H +ATOM 46937 H2 TIP3 7557 -37.012 -4.245 63.791 1.00 0.00 TIP3 H +ATOM 46938 OH2 TIP3 7558 -27.005 -3.726 59.657 1.00 0.00 TIP3 O +ATOM 46939 H1 TIP3 7558 -26.519 -4.478 59.254 1.00 0.00 TIP3 H +ATOM 46940 H2 TIP3 7558 -26.922 -3.919 60.615 1.00 0.00 TIP3 H +ATOM 46941 OH2 TIP3 7559 -27.214 -3.770 62.390 1.00 0.00 TIP3 O +ATOM 46942 H1 TIP3 7559 -28.184 -3.728 62.536 1.00 0.00 TIP3 H +ATOM 46943 H2 TIP3 7559 -27.003 -4.466 63.031 1.00 0.00 TIP3 H +ATOM 46944 OH2 TIP3 7560 -25.722 -11.529 58.656 1.00 0.00 TIP3 O +ATOM 46945 H1 TIP3 7560 -25.823 -11.695 57.689 1.00 0.00 TIP3 H +ATOM 46946 H2 TIP3 7560 -24.893 -11.043 58.677 1.00 0.00 TIP3 H +ATOM 46947 OH2 TIP3 7561 -30.010 -17.426 58.820 1.00 0.00 TIP3 O +ATOM 46948 H1 TIP3 7561 -30.257 -17.276 59.736 1.00 0.00 TIP3 H +ATOM 46949 H2 TIP3 7561 -30.399 -18.260 58.508 1.00 0.00 TIP3 H +ATOM 46950 OH2 TIP3 7562 -34.402 -14.721 64.310 1.00 0.00 TIP3 O +ATOM 46951 H1 TIP3 7562 -35.348 -15.005 64.236 1.00 0.00 TIP3 H +ATOM 46952 H2 TIP3 7562 -34.054 -15.106 63.488 1.00 0.00 TIP3 H +ATOM 46953 OH2 TIP3 7563 -28.832 -14.213 63.402 1.00 0.00 TIP3 O +ATOM 46954 H1 TIP3 7563 -29.286 -13.421 63.006 1.00 0.00 TIP3 H +ATOM 46955 H2 TIP3 7563 -28.171 -14.388 62.720 1.00 0.00 TIP3 H +ATOM 46956 OH2 TIP3 7564 -33.365 -17.278 58.232 1.00 0.00 TIP3 O +ATOM 46957 H1 TIP3 7564 -33.905 -17.619 58.979 1.00 0.00 TIP3 H +ATOM 46958 H2 TIP3 7564 -34.026 -16.766 57.732 1.00 0.00 TIP3 H +ATOM 46959 OH2 TIP3 7565 -38.790 -16.692 60.726 1.00 0.00 TIP3 O +ATOM 46960 H1 TIP3 7565 -38.228 -16.139 60.139 1.00 0.00 TIP3 H +ATOM 46961 H2 TIP3 7565 -39.482 -16.080 61.002 1.00 0.00 TIP3 H +ATOM 46962 OH2 TIP3 7566 -36.788 -15.788 63.961 1.00 0.00 TIP3 O +ATOM 46963 H1 TIP3 7566 -37.710 -15.477 64.021 1.00 0.00 TIP3 H +ATOM 46964 H2 TIP3 7566 -36.824 -16.755 63.980 1.00 0.00 TIP3 H +ATOM 46965 OH2 TIP3 7567 -33.321 -15.631 62.039 1.00 0.00 TIP3 O +ATOM 46966 H1 TIP3 7567 -32.393 -15.418 62.231 1.00 0.00 TIP3 H +ATOM 46967 H2 TIP3 7567 -33.668 -14.899 61.476 1.00 0.00 TIP3 H +ATOM 46968 OH2 TIP3 7568 -34.597 -14.521 59.676 1.00 0.00 TIP3 O +ATOM 46969 H1 TIP3 7568 -35.195 -14.810 58.968 1.00 0.00 TIP3 H +ATOM 46970 H2 TIP3 7568 -33.841 -14.200 59.167 1.00 0.00 TIP3 H +ATOM 46971 OH2 TIP3 7569 -35.551 -18.321 63.735 1.00 0.00 TIP3 O +ATOM 46972 H1 TIP3 7569 -35.805 -19.244 63.705 1.00 0.00 TIP3 H +ATOM 46973 H2 TIP3 7569 -34.677 -18.355 63.328 1.00 0.00 TIP3 H +ATOM 46974 OH2 TIP3 7570 -31.305 -9.916 61.632 1.00 0.00 TIP3 O +ATOM 46975 H1 TIP3 7570 -32.100 -10.342 61.235 1.00 0.00 TIP3 H +ATOM 46976 H2 TIP3 7570 -31.587 -9.848 62.576 1.00 0.00 TIP3 H +ATOM 46977 OH2 TIP3 7571 -27.520 -17.119 59.777 1.00 0.00 TIP3 O +ATOM 46978 H1 TIP3 7571 -28.393 -16.818 59.480 1.00 0.00 TIP3 H +ATOM 46979 H2 TIP3 7571 -27.120 -16.288 60.135 1.00 0.00 TIP3 H +ATOM 46980 OH2 TIP3 7572 -26.775 -15.183 61.285 1.00 0.00 TIP3 O +ATOM 46981 H1 TIP3 7572 -25.906 -15.320 61.724 1.00 0.00 TIP3 H +ATOM 46982 H2 TIP3 7572 -26.663 -14.343 60.814 1.00 0.00 TIP3 H +ATOM 46983 OH2 TIP3 7573 -29.313 -8.437 60.481 1.00 0.00 TIP3 O +ATOM 46984 H1 TIP3 7573 -29.572 -7.616 60.952 1.00 0.00 TIP3 H +ATOM 46985 H2 TIP3 7573 -29.969 -9.084 60.816 1.00 0.00 TIP3 H +ATOM 46986 OH2 TIP3 7574 -21.896 -15.018 61.136 1.00 0.00 TIP3 O +ATOM 46987 H1 TIP3 7574 -22.404 -15.322 60.354 1.00 0.00 TIP3 H +ATOM 46988 H2 TIP3 7574 -21.823 -14.073 60.886 1.00 0.00 TIP3 H +ATOM 46989 OH2 TIP3 7575 -23.400 -6.280 61.530 1.00 0.00 TIP3 O +ATOM 46990 H1 TIP3 7575 -23.966 -6.992 61.872 1.00 0.00 TIP3 H +ATOM 46991 H2 TIP3 7575 -23.408 -6.430 60.585 1.00 0.00 TIP3 H +ATOM 46992 OH2 TIP3 7576 -38.152 -12.052 59.090 1.00 0.00 TIP3 O +ATOM 46993 H1 TIP3 7576 -37.493 -11.669 59.717 1.00 0.00 TIP3 H +ATOM 46994 H2 TIP3 7576 -38.897 -11.973 59.694 1.00 0.00 TIP3 H +ATOM 46995 OH2 TIP3 7577 -32.497 -9.503 63.973 1.00 0.00 TIP3 O +ATOM 46996 H1 TIP3 7577 -32.732 -8.601 64.271 1.00 0.00 TIP3 H +ATOM 46997 H2 TIP3 7577 -32.649 -10.006 64.793 1.00 0.00 TIP3 H +ATOM 46998 OH2 TIP3 7578 -33.649 -4.311 63.728 1.00 0.00 TIP3 O +ATOM 46999 H1 TIP3 7578 -34.635 -4.382 63.785 1.00 0.00 TIP3 H +ATOM 47000 H2 TIP3 7578 -33.426 -3.463 64.116 1.00 0.00 TIP3 H +ATOM 47001 OH2 TIP3 7579 -26.092 -8.118 59.339 1.00 0.00 TIP3 O +ATOM 47002 H1 TIP3 7579 -25.832 -8.571 60.169 1.00 0.00 TIP3 H +ATOM 47003 H2 TIP3 7579 -27.046 -8.296 59.430 1.00 0.00 TIP3 H +ATOM 47004 OH2 TIP3 7580 -21.621 -3.796 59.598 1.00 0.00 TIP3 O +ATOM 47005 H1 TIP3 7580 -20.975 -3.085 59.431 1.00 0.00 TIP3 H +ATOM 47006 H2 TIP3 7580 -22.380 -3.224 59.882 1.00 0.00 TIP3 H +ATOM 47007 OH2 TIP3 7581 -25.321 -9.540 61.489 1.00 0.00 TIP3 O +ATOM 47008 H1 TIP3 7581 -25.702 -10.203 62.097 1.00 0.00 TIP3 H +ATOM 47009 H2 TIP3 7581 -24.421 -9.450 61.834 1.00 0.00 TIP3 H +ATOM 47010 OH2 TIP3 7582 -31.934 -7.062 57.940 1.00 0.00 TIP3 O +ATOM 47011 H1 TIP3 7582 -31.900 -7.808 57.320 1.00 0.00 TIP3 H +ATOM 47012 H2 TIP3 7582 -32.470 -7.471 58.651 1.00 0.00 TIP3 H +ATOM 47013 OH2 TIP3 7583 -33.200 -7.543 60.345 1.00 0.00 TIP3 O +ATOM 47014 H1 TIP3 7583 -32.916 -8.025 61.125 1.00 0.00 TIP3 H +ATOM 47015 H2 TIP3 7583 -33.115 -6.608 60.646 1.00 0.00 TIP3 H +ATOM 47016 OH2 TIP3 7584 -36.652 -10.103 60.614 1.00 0.00 TIP3 O +ATOM 47017 H1 TIP3 7584 -37.262 -10.014 61.374 1.00 0.00 TIP3 H +ATOM 47018 H2 TIP3 7584 -36.181 -9.266 60.556 1.00 0.00 TIP3 H +ATOM 47019 OH2 TIP3 7585 -28.148 -17.984 62.196 1.00 0.00 TIP3 O +ATOM 47020 H1 TIP3 7585 -27.805 -17.573 61.375 1.00 0.00 TIP3 H +ATOM 47021 H2 TIP3 7585 -27.575 -17.547 62.871 1.00 0.00 TIP3 H +ATOM 47022 OH2 TIP3 7586 -30.458 -5.896 61.011 1.00 0.00 TIP3 O +ATOM 47023 H1 TIP3 7586 -31.266 -5.345 61.117 1.00 0.00 TIP3 H +ATOM 47024 H2 TIP3 7586 -29.882 -5.302 60.510 1.00 0.00 TIP3 H +ATOM 47025 OH2 TIP3 7587 -30.772 -16.254 63.019 1.00 0.00 TIP3 O +ATOM 47026 H1 TIP3 7587 -30.041 -15.617 63.150 1.00 0.00 TIP3 H +ATOM 47027 H2 TIP3 7587 -31.117 -16.351 63.921 1.00 0.00 TIP3 H +ATOM 47028 OH2 TIP3 7588 -30.061 -19.177 63.781 1.00 0.00 TIP3 O +ATOM 47029 H1 TIP3 7588 -30.293 -18.520 64.455 1.00 0.00 TIP3 H +ATOM 47030 H2 TIP3 7588 -29.220 -18.748 63.512 1.00 0.00 TIP3 H +ATOM 47031 OH2 TIP3 7589 -32.964 -4.857 61.066 1.00 0.00 TIP3 O +ATOM 47032 H1 TIP3 7589 -32.933 -4.049 60.501 1.00 0.00 TIP3 H +ATOM 47033 H2 TIP3 7589 -33.287 -4.470 61.909 1.00 0.00 TIP3 H +ATOM 47034 OH2 TIP3 7590 -34.363 -18.064 60.580 1.00 0.00 TIP3 O +ATOM 47035 H1 TIP3 7590 -34.488 -17.197 61.016 1.00 0.00 TIP3 H +ATOM 47036 H2 TIP3 7590 -33.522 -18.319 60.994 1.00 0.00 TIP3 H +ATOM 47037 OH2 TIP3 7591 -36.115 -7.583 59.601 1.00 0.00 TIP3 O +ATOM 47038 H1 TIP3 7591 -35.442 -7.053 60.047 1.00 0.00 TIP3 H +ATOM 47039 H2 TIP3 7591 -35.565 -8.125 59.004 1.00 0.00 TIP3 H +ATOM 47040 OH2 TIP3 7592 -37.838 -15.009 58.810 1.00 0.00 TIP3 O +ATOM 47041 H1 TIP3 7592 -37.803 -14.080 59.112 1.00 0.00 TIP3 H +ATOM 47042 H2 TIP3 7592 -38.736 -15.122 58.494 1.00 0.00 TIP3 H +ATOM 47043 OH2 TIP3 7593 -38.164 -6.541 63.536 1.00 0.00 TIP3 O +ATOM 47044 H1 TIP3 7593 -38.864 -5.883 63.627 1.00 0.00 TIP3 H +ATOM 47045 H2 TIP3 7593 -37.472 -5.928 63.205 1.00 0.00 TIP3 H +ATOM 47046 OH2 TIP3 7594 -29.984 -5.179 57.957 1.00 0.00 TIP3 O +ATOM 47047 H1 TIP3 7594 -30.659 -5.835 58.253 1.00 0.00 TIP3 H +ATOM 47048 H2 TIP3 7594 -29.246 -5.797 57.819 1.00 0.00 TIP3 H +ATOM 47049 OH2 TIP3 7595 -25.433 -5.536 58.186 1.00 0.00 TIP3 O +ATOM 47050 H1 TIP3 7595 -25.162 -6.293 58.728 1.00 0.00 TIP3 H +ATOM 47051 H2 TIP3 7595 -24.666 -5.290 57.650 1.00 0.00 TIP3 H +ATOM 47052 OH2 TIP3 7596 -34.573 -9.530 57.959 1.00 0.00 TIP3 O +ATOM 47053 H1 TIP3 7596 -34.461 -10.240 58.613 1.00 0.00 TIP3 H +ATOM 47054 H2 TIP3 7596 -33.770 -9.661 57.417 1.00 0.00 TIP3 H +ATOM 47055 OH2 TIP3 7597 -29.118 -8.387 57.763 1.00 0.00 TIP3 O +ATOM 47056 H1 TIP3 7597 -29.388 -8.315 58.701 1.00 0.00 TIP3 H +ATOM 47057 H2 TIP3 7597 -29.276 -9.352 57.638 1.00 0.00 TIP3 H +ATOM 47058 OH2 TIP3 7598 -33.284 -11.476 60.451 1.00 0.00 TIP3 O +ATOM 47059 H1 TIP3 7598 -33.920 -11.969 61.019 1.00 0.00 TIP3 H +ATOM 47060 H2 TIP3 7598 -33.045 -12.154 59.786 1.00 0.00 TIP3 H +ATOM 47061 OH2 TIP3 7599 -32.285 -13.310 58.642 1.00 0.00 TIP3 O +ATOM 47062 H1 TIP3 7599 -32.418 -13.339 57.676 1.00 0.00 TIP3 H +ATOM 47063 H2 TIP3 7599 -31.306 -13.237 58.717 1.00 0.00 TIP3 H +ATOM 47064 OH2 TIP3 7600 -22.863 -10.937 57.979 1.00 0.00 TIP3 O +ATOM 47065 H1 TIP3 7600 -23.180 -11.361 57.162 1.00 0.00 TIP3 H +ATOM 47066 H2 TIP3 7600 -23.044 -9.997 57.845 1.00 0.00 TIP3 H +ATOM 47067 OH2 TIP3 7601 -32.448 -2.580 59.696 1.00 0.00 TIP3 O +ATOM 47068 H1 TIP3 7601 -31.484 -2.520 59.790 1.00 0.00 TIP3 H +ATOM 47069 H2 TIP3 7601 -32.572 -1.988 58.945 1.00 0.00 TIP3 H +ATOM 47070 OH2 TIP3 7602 -38.653 -7.879 59.029 1.00 0.00 TIP3 O +ATOM 47071 H1 TIP3 7602 -37.724 -7.897 59.355 1.00 0.00 TIP3 H +ATOM 47072 H2 TIP3 7602 -38.656 -8.676 58.454 1.00 0.00 TIP3 H +ATOM 47073 OH2 TIP3 7603 39.992 -2.341 64.226 1.00 0.00 TIP3 O +ATOM 47074 H1 TIP3 7603 39.516 -3.107 63.888 1.00 0.00 TIP3 H +ATOM 47075 H2 TIP3 7603 40.683 -2.837 64.697 1.00 0.00 TIP3 H +ATOM 47076 OH2 TIP3 7604 -22.386 -9.966 61.983 1.00 0.00 TIP3 O +ATOM 47077 H1 TIP3 7604 -21.511 -9.641 62.223 1.00 0.00 TIP3 H +ATOM 47078 H2 TIP3 7604 -22.494 -10.720 62.588 1.00 0.00 TIP3 H +ATOM 47079 OH2 TIP3 7605 -21.886 -12.054 63.691 1.00 0.00 TIP3 O +ATOM 47080 H1 TIP3 7605 -22.630 -12.598 64.040 1.00 0.00 TIP3 H +ATOM 47081 H2 TIP3 7605 -21.407 -11.798 64.506 1.00 0.00 TIP3 H +ATOM 47082 OH2 TIP3 7606 -21.714 -12.116 60.297 1.00 0.00 TIP3 O +ATOM 47083 H1 TIP3 7606 -22.327 -11.898 59.567 1.00 0.00 TIP3 H +ATOM 47084 H2 TIP3 7606 -21.908 -11.398 60.918 1.00 0.00 TIP3 H +ATOM 47085 OH2 TIP3 7607 -23.344 -14.930 58.753 1.00 0.00 TIP3 O +ATOM 47086 H1 TIP3 7607 -23.300 -14.255 58.071 1.00 0.00 TIP3 H +ATOM 47087 H2 TIP3 7607 -23.569 -15.755 58.272 1.00 0.00 TIP3 H +ATOM 47088 OH2 TIP3 7608 -24.288 -13.392 64.335 1.00 0.00 TIP3 O +ATOM 47089 H1 TIP3 7608 -24.521 -14.344 64.277 1.00 0.00 TIP3 H +ATOM 47090 H2 TIP3 7608 -24.624 -13.154 65.228 1.00 0.00 TIP3 H +ATOM 47091 OH2 TIP3 7609 -24.094 -17.411 57.857 1.00 0.00 TIP3 O +ATOM 47092 H1 TIP3 7609 -23.512 -17.855 58.510 1.00 0.00 TIP3 H +ATOM 47093 H2 TIP3 7609 -24.952 -17.827 58.033 1.00 0.00 TIP3 H +ATOM 47094 OH2 TIP3 7610 -24.547 -15.798 62.840 1.00 0.00 TIP3 O +ATOM 47095 H1 TIP3 7610 -24.317 -16.744 63.003 1.00 0.00 TIP3 H +ATOM 47096 H2 TIP3 7610 -23.688 -15.496 62.513 1.00 0.00 TIP3 H +ATOM 47097 OH2 TIP3 7611 -23.821 -18.711 62.843 1.00 0.00 TIP3 O +ATOM 47098 H1 TIP3 7611 -23.660 -19.095 63.713 1.00 0.00 TIP3 H +ATOM 47099 H2 TIP3 7611 -24.538 -19.294 62.503 1.00 0.00 TIP3 H +ATOM 47100 OH2 TIP3 7612 -22.098 -18.559 59.508 1.00 0.00 TIP3 O +ATOM 47101 H1 TIP3 7612 -21.653 -19.324 59.067 1.00 0.00 TIP3 H +ATOM 47102 H2 TIP3 7612 -21.329 -17.985 59.661 1.00 0.00 TIP3 H +ATOM 47103 OH2 TIP3 7613 -39.823 -18.804 61.798 1.00 0.00 TIP3 O +ATOM 47104 H1 TIP3 7613 -40.528 -18.473 62.386 1.00 0.00 TIP3 H +ATOM 47105 H2 TIP3 7613 -39.273 -17.996 61.653 1.00 0.00 TIP3 H +ATOM 47106 OH2 TIP3 7614 -24.756 -3.081 64.350 1.00 0.00 TIP3 O +ATOM 47107 H1 TIP3 7614 -24.204 -3.746 63.903 1.00 0.00 TIP3 H +ATOM 47108 H2 TIP3 7614 -24.473 -3.080 65.270 1.00 0.00 TIP3 H +ATOM 47109 OH2 TIP3 7615 -38.458 -20.625 60.528 1.00 0.00 TIP3 O +ATOM 47110 H1 TIP3 7615 -38.005 -19.944 60.008 1.00 0.00 TIP3 H +ATOM 47111 H2 TIP3 7615 -39.051 -20.049 61.074 1.00 0.00 TIP3 H +ATOM 47112 OH2 TIP3 7616 -32.786 -20.342 64.426 1.00 0.00 TIP3 O +ATOM 47113 H1 TIP3 7616 -31.862 -20.079 64.553 1.00 0.00 TIP3 H +ATOM 47114 H2 TIP3 7616 -33.173 -20.548 65.270 1.00 0.00 TIP3 H +ATOM 47115 OH2 TIP3 7617 -25.740 -20.211 61.871 1.00 0.00 TIP3 O +ATOM 47116 H1 TIP3 7617 -26.557 -19.712 61.819 1.00 0.00 TIP3 H +ATOM 47117 H2 TIP3 7617 -26.136 -21.073 62.152 1.00 0.00 TIP3 H +ATOM 47118 OH2 TIP3 7618 -38.887 -4.586 61.601 1.00 0.00 TIP3 O +ATOM 47119 H1 TIP3 7618 -39.117 -4.554 60.674 1.00 0.00 TIP3 H +ATOM 47120 H2 TIP3 7618 -38.426 -3.724 61.726 1.00 0.00 TIP3 H +ATOM 47121 OH2 TIP3 7619 -36.759 -18.693 59.000 1.00 0.00 TIP3 O +ATOM 47122 H1 TIP3 7619 -36.156 -19.264 58.495 1.00 0.00 TIP3 H +ATOM 47123 H2 TIP3 7619 -36.115 -18.346 59.639 1.00 0.00 TIP3 H +ATOM 47124 OH2 TIP3 7620 -32.047 -18.343 61.996 1.00 0.00 TIP3 O +ATOM 47125 H1 TIP3 7620 -31.504 -18.860 62.624 1.00 0.00 TIP3 H +ATOM 47126 H2 TIP3 7620 -31.703 -17.432 62.188 1.00 0.00 TIP3 H +ATOM 47127 OH2 TIP3 7621 -29.712 -3.315 59.905 1.00 0.00 TIP3 O +ATOM 47128 H1 TIP3 7621 -28.774 -3.157 59.689 1.00 0.00 TIP3 H +ATOM 47129 H2 TIP3 7621 -29.949 -3.869 59.130 1.00 0.00 TIP3 H +ATOM 47130 OH2 TIP3 7622 -22.900 -3.888 62.569 1.00 0.00 TIP3 O +ATOM 47131 H1 TIP3 7622 -23.202 -4.647 62.027 1.00 0.00 TIP3 H +ATOM 47132 H2 TIP3 7622 -23.162 -3.120 62.024 1.00 0.00 TIP3 H +ATOM 47133 OH2 TIP3 7623 -36.850 -3.785 58.500 1.00 0.00 TIP3 O +ATOM 47134 H1 TIP3 7623 -37.090 -3.333 59.320 1.00 0.00 TIP3 H +ATOM 47135 H2 TIP3 7623 -35.983 -4.170 58.712 1.00 0.00 TIP3 H +ATOM 47136 OH2 TIP3 7624 -20.682 -14.383 63.809 1.00 0.00 TIP3 O +ATOM 47137 H1 TIP3 7624 -20.975 -13.490 63.578 1.00 0.00 TIP3 H +ATOM 47138 H2 TIP3 7624 -21.078 -14.899 63.094 1.00 0.00 TIP3 H +ATOM 47139 OH2 TIP3 7625 -7.924 -17.039 64.281 1.00 0.00 TIP3 O +ATOM 47140 H1 TIP3 7625 -7.641 -17.114 65.212 1.00 0.00 TIP3 H +ATOM 47141 H2 TIP3 7625 -7.480 -16.241 63.990 1.00 0.00 TIP3 H +ATOM 47142 OH2 TIP3 7626 -9.163 -8.527 63.236 1.00 0.00 TIP3 O +ATOM 47143 H1 TIP3 7626 -9.829 -8.994 62.720 1.00 0.00 TIP3 H +ATOM 47144 H2 TIP3 7626 -9.684 -7.799 63.641 1.00 0.00 TIP3 H +ATOM 47145 OH2 TIP3 7627 -19.711 -8.781 62.034 1.00 0.00 TIP3 O +ATOM 47146 H1 TIP3 7627 -20.245 -8.473 61.290 1.00 0.00 TIP3 H +ATOM 47147 H2 TIP3 7627 -19.860 -8.005 62.631 1.00 0.00 TIP3 H +ATOM 47148 OH2 TIP3 7628 -6.513 -7.707 63.779 1.00 0.00 TIP3 O +ATOM 47149 H1 TIP3 7628 -7.242 -8.165 63.317 1.00 0.00 TIP3 H +ATOM 47150 H2 TIP3 7628 -6.754 -7.882 64.713 1.00 0.00 TIP3 H +ATOM 47151 OH2 TIP3 7629 -10.643 -11.958 62.224 1.00 0.00 TIP3 O +ATOM 47152 H1 TIP3 7629 -11.319 -11.342 61.880 1.00 0.00 TIP3 H +ATOM 47153 H2 TIP3 7629 -9.945 -11.875 61.550 1.00 0.00 TIP3 H +ATOM 47154 OH2 TIP3 7630 -10.600 -13.353 59.161 1.00 0.00 TIP3 O +ATOM 47155 H1 TIP3 7630 -9.894 -13.325 59.835 1.00 0.00 TIP3 H +ATOM 47156 H2 TIP3 7630 -10.300 -14.114 58.653 1.00 0.00 TIP3 H +ATOM 47157 OH2 TIP3 7631 -7.329 -11.933 62.887 1.00 0.00 TIP3 O +ATOM 47158 H1 TIP3 7631 -7.945 -11.490 63.530 1.00 0.00 TIP3 H +ATOM 47159 H2 TIP3 7631 -6.803 -12.559 63.421 1.00 0.00 TIP3 H +ATOM 47160 OH2 TIP3 7632 -8.390 -12.560 60.657 1.00 0.00 TIP3 O +ATOM 47161 H1 TIP3 7632 -7.866 -12.383 61.477 1.00 0.00 TIP3 H +ATOM 47162 H2 TIP3 7632 -7.900 -12.028 59.995 1.00 0.00 TIP3 H +ATOM 47163 OH2 TIP3 7633 -10.234 -5.974 63.656 1.00 0.00 TIP3 O +ATOM 47164 H1 TIP3 7633 -9.740 -5.613 64.392 1.00 0.00 TIP3 H +ATOM 47165 H2 TIP3 7633 -11.023 -5.393 63.617 1.00 0.00 TIP3 H +ATOM 47166 OH2 TIP3 7634 -4.617 -20.866 60.616 1.00 0.00 TIP3 O +ATOM 47167 H1 TIP3 7634 -5.536 -20.751 60.956 1.00 0.00 TIP3 H +ATOM 47168 H2 TIP3 7634 -4.436 -19.975 60.271 1.00 0.00 TIP3 H +ATOM 47169 OH2 TIP3 7635 -16.598 -12.163 62.555 1.00 0.00 TIP3 O +ATOM 47170 H1 TIP3 7635 -16.828 -11.503 61.877 1.00 0.00 TIP3 H +ATOM 47171 H2 TIP3 7635 -17.145 -12.945 62.394 1.00 0.00 TIP3 H +ATOM 47172 OH2 TIP3 7636 -3.503 -6.462 59.000 1.00 0.00 TIP3 O +ATOM 47173 H1 TIP3 7636 -3.305 -5.539 59.216 1.00 0.00 TIP3 H +ATOM 47174 H2 TIP3 7636 -2.608 -6.846 59.086 1.00 0.00 TIP3 H +ATOM 47175 OH2 TIP3 7637 -11.224 -2.943 62.703 1.00 0.00 TIP3 O +ATOM 47176 H1 TIP3 7637 -11.269 -3.011 61.739 1.00 0.00 TIP3 H +ATOM 47177 H2 TIP3 7637 -11.157 -1.984 62.850 1.00 0.00 TIP3 H +ATOM 47178 OH2 TIP3 7638 -17.446 -4.683 63.818 1.00 0.00 TIP3 O +ATOM 47179 H1 TIP3 7638 -17.219 -4.606 64.755 1.00 0.00 TIP3 H +ATOM 47180 H2 TIP3 7638 -18.344 -4.342 63.947 1.00 0.00 TIP3 H +ATOM 47181 OH2 TIP3 7639 -8.239 -3.830 59.611 1.00 0.00 TIP3 O +ATOM 47182 H1 TIP3 7639 -7.609 -4.493 59.253 1.00 0.00 TIP3 H +ATOM 47183 H2 TIP3 7639 -8.057 -3.918 60.573 1.00 0.00 TIP3 H +ATOM 47184 OH2 TIP3 7640 -8.394 -3.805 62.373 1.00 0.00 TIP3 O +ATOM 47185 H1 TIP3 7640 -9.343 -3.707 62.563 1.00 0.00 TIP3 H +ATOM 47186 H2 TIP3 7640 -8.121 -4.449 63.041 1.00 0.00 TIP3 H +ATOM 47187 OH2 TIP3 7641 -6.815 -11.560 58.683 1.00 0.00 TIP3 O +ATOM 47188 H1 TIP3 7641 -6.967 -11.644 57.712 1.00 0.00 TIP3 H +ATOM 47189 H2 TIP3 7641 -6.035 -10.989 58.671 1.00 0.00 TIP3 H +ATOM 47190 OH2 TIP3 7642 -11.310 -17.572 59.091 1.00 0.00 TIP3 O +ATOM 47191 H1 TIP3 7642 -11.627 -17.657 60.006 1.00 0.00 TIP3 H +ATOM 47192 H2 TIP3 7642 -11.610 -18.445 58.770 1.00 0.00 TIP3 H +ATOM 47193 OH2 TIP3 7643 -15.609 -14.634 64.275 1.00 0.00 TIP3 O +ATOM 47194 H1 TIP3 7643 -16.482 -15.083 64.281 1.00 0.00 TIP3 H +ATOM 47195 H2 TIP3 7643 -15.165 -15.108 63.544 1.00 0.00 TIP3 H +ATOM 47196 OH2 TIP3 7644 -9.959 -14.204 63.405 1.00 0.00 TIP3 O +ATOM 47197 H1 TIP3 7644 -10.395 -13.430 62.971 1.00 0.00 TIP3 H +ATOM 47198 H2 TIP3 7644 -9.314 -14.435 62.717 1.00 0.00 TIP3 H +ATOM 47199 OH2 TIP3 7645 -14.513 -17.244 58.207 1.00 0.00 TIP3 O +ATOM 47200 H1 TIP3 7645 -14.986 -17.657 58.962 1.00 0.00 TIP3 H +ATOM 47201 H2 TIP3 7645 -15.223 -16.793 57.735 1.00 0.00 TIP3 H +ATOM 47202 OH2 TIP3 7646 -19.972 -16.865 60.650 1.00 0.00 TIP3 O +ATOM 47203 H1 TIP3 7646 -19.374 -16.277 60.159 1.00 0.00 TIP3 H +ATOM 47204 H2 TIP3 7646 -20.604 -16.225 61.033 1.00 0.00 TIP3 H +ATOM 47205 OH2 TIP3 7647 -17.981 -15.680 63.818 1.00 0.00 TIP3 O +ATOM 47206 H1 TIP3 7647 -18.912 -15.582 64.064 1.00 0.00 TIP3 H +ATOM 47207 H2 TIP3 7647 -17.804 -16.635 63.973 1.00 0.00 TIP3 H +ATOM 47208 OH2 TIP3 7648 -14.504 -15.629 62.065 1.00 0.00 TIP3 O +ATOM 47209 H1 TIP3 7648 -13.545 -15.491 62.203 1.00 0.00 TIP3 H +ATOM 47210 H2 TIP3 7648 -14.776 -14.942 61.425 1.00 0.00 TIP3 H +ATOM 47211 OH2 TIP3 7649 -15.813 -14.443 59.677 1.00 0.00 TIP3 O +ATOM 47212 H1 TIP3 7649 -16.343 -14.850 58.972 1.00 0.00 TIP3 H +ATOM 47213 H2 TIP3 7649 -15.010 -14.204 59.189 1.00 0.00 TIP3 H +ATOM 47214 OH2 TIP3 7650 -16.688 -18.327 63.770 1.00 0.00 TIP3 O +ATOM 47215 H1 TIP3 7650 -17.070 -19.223 63.684 1.00 0.00 TIP3 H +ATOM 47216 H2 TIP3 7650 -15.882 -18.422 63.256 1.00 0.00 TIP3 H +ATOM 47217 OH2 TIP3 7651 -12.444 -9.911 61.675 1.00 0.00 TIP3 O +ATOM 47218 H1 TIP3 7651 -13.220 -10.329 61.233 1.00 0.00 TIP3 H +ATOM 47219 H2 TIP3 7651 -12.733 -9.838 62.614 1.00 0.00 TIP3 H +ATOM 47220 OH2 TIP3 7652 -8.662 -17.110 59.771 1.00 0.00 TIP3 O +ATOM 47221 H1 TIP3 7652 -9.603 -16.928 59.589 1.00 0.00 TIP3 H +ATOM 47222 H2 TIP3 7652 -8.320 -16.265 60.147 1.00 0.00 TIP3 H +ATOM 47223 OH2 TIP3 7653 -7.905 -15.148 61.288 1.00 0.00 TIP3 O +ATOM 47224 H1 TIP3 7653 -7.040 -15.308 61.726 1.00 0.00 TIP3 H +ATOM 47225 H2 TIP3 7653 -7.778 -14.304 60.826 1.00 0.00 TIP3 H +ATOM 47226 OH2 TIP3 7654 -10.402 -8.446 60.515 1.00 0.00 TIP3 O +ATOM 47227 H1 TIP3 7654 -10.684 -7.617 60.952 1.00 0.00 TIP3 H +ATOM 47228 H2 TIP3 7654 -11.110 -9.069 60.782 1.00 0.00 TIP3 H +ATOM 47229 OH2 TIP3 7655 -3.174 -14.994 61.180 1.00 0.00 TIP3 O +ATOM 47230 H1 TIP3 7655 -3.674 -15.256 60.382 1.00 0.00 TIP3 H +ATOM 47231 H2 TIP3 7655 -3.008 -14.051 60.963 1.00 0.00 TIP3 H +ATOM 47232 OH2 TIP3 7656 -4.686 -6.260 61.545 1.00 0.00 TIP3 O +ATOM 47233 H1 TIP3 7656 -5.127 -7.059 61.862 1.00 0.00 TIP3 H +ATOM 47234 H2 TIP3 7656 -4.440 -6.463 60.631 1.00 0.00 TIP3 H +ATOM 47235 OH2 TIP3 7657 -19.246 -12.112 59.162 1.00 0.00 TIP3 O +ATOM 47236 H1 TIP3 7657 -18.641 -11.666 59.774 1.00 0.00 TIP3 H +ATOM 47237 H2 TIP3 7657 -20.127 -11.959 59.550 1.00 0.00 TIP3 H +ATOM 47238 OH2 TIP3 7658 -13.576 -9.518 64.085 1.00 0.00 TIP3 O +ATOM 47239 H1 TIP3 7658 -13.812 -8.589 64.296 1.00 0.00 TIP3 H +ATOM 47240 H2 TIP3 7658 -13.846 -9.987 64.883 1.00 0.00 TIP3 H +ATOM 47241 OH2 TIP3 7659 -14.806 -4.285 63.673 1.00 0.00 TIP3 O +ATOM 47242 H1 TIP3 7659 -15.770 -4.357 63.795 1.00 0.00 TIP3 H +ATOM 47243 H2 TIP3 7659 -14.553 -3.472 64.113 1.00 0.00 TIP3 H +ATOM 47244 OH2 TIP3 7660 -7.231 -8.108 59.326 1.00 0.00 TIP3 O +ATOM 47245 H1 TIP3 7660 -6.942 -8.553 60.152 1.00 0.00 TIP3 H +ATOM 47246 H2 TIP3 7660 -8.178 -8.302 59.427 1.00 0.00 TIP3 H +ATOM 47247 OH2 TIP3 7661 -2.818 -3.772 59.530 1.00 0.00 TIP3 O +ATOM 47248 H1 TIP3 7661 -2.089 -3.129 59.575 1.00 0.00 TIP3 H +ATOM 47249 H2 TIP3 7661 -3.518 -3.182 59.900 1.00 0.00 TIP3 H +ATOM 47250 OH2 TIP3 7662 -6.462 -9.515 61.533 1.00 0.00 TIP3 O +ATOM 47251 H1 TIP3 7662 -6.781 -10.224 62.116 1.00 0.00 TIP3 H +ATOM 47252 H2 TIP3 7662 -5.525 -9.450 61.780 1.00 0.00 TIP3 H +ATOM 47253 OH2 TIP3 7663 -13.142 -7.000 57.848 1.00 0.00 TIP3 O +ATOM 47254 H1 TIP3 7663 -13.044 -7.788 57.281 1.00 0.00 TIP3 H +ATOM 47255 H2 TIP3 7663 -13.551 -7.461 58.615 1.00 0.00 TIP3 H +ATOM 47256 OH2 TIP3 7664 -14.305 -7.480 60.313 1.00 0.00 TIP3 O +ATOM 47257 H1 TIP3 7664 -13.991 -8.039 61.040 1.00 0.00 TIP3 H +ATOM 47258 H2 TIP3 7664 -14.195 -6.592 60.725 1.00 0.00 TIP3 H +ATOM 47259 OH2 TIP3 7665 -17.782 -10.264 60.874 1.00 0.00 TIP3 O +ATOM 47260 H1 TIP3 7665 -18.560 -9.774 61.199 1.00 0.00 TIP3 H +ATOM 47261 H2 TIP3 7665 -17.241 -9.557 60.461 1.00 0.00 TIP3 H +ATOM 47262 OH2 TIP3 7666 -9.274 -18.010 62.234 1.00 0.00 TIP3 O +ATOM 47263 H1 TIP3 7666 -9.016 -17.628 61.371 1.00 0.00 TIP3 H +ATOM 47264 H2 TIP3 7666 -8.681 -17.526 62.847 1.00 0.00 TIP3 H +ATOM 47265 OH2 TIP3 7667 -11.576 -5.872 61.000 1.00 0.00 TIP3 O +ATOM 47266 H1 TIP3 7667 -12.381 -5.338 61.156 1.00 0.00 TIP3 H +ATOM 47267 H2 TIP3 7667 -10.994 -5.279 60.515 1.00 0.00 TIP3 H +ATOM 47268 OH2 TIP3 7668 -12.004 -16.242 63.032 1.00 0.00 TIP3 O +ATOM 47269 H1 TIP3 7668 -11.205 -15.690 63.116 1.00 0.00 TIP3 H +ATOM 47270 H2 TIP3 7668 -12.266 -16.395 63.952 1.00 0.00 TIP3 H +ATOM 47271 OH2 TIP3 7669 -11.201 -19.187 63.886 1.00 0.00 TIP3 O +ATOM 47272 H1 TIP3 7669 -11.437 -18.462 64.479 1.00 0.00 TIP3 H +ATOM 47273 H2 TIP3 7669 -10.401 -18.773 63.488 1.00 0.00 TIP3 H +ATOM 47274 OH2 TIP3 7670 -14.200 -4.821 61.047 1.00 0.00 TIP3 O +ATOM 47275 H1 TIP3 7670 -14.048 -3.969 60.592 1.00 0.00 TIP3 H +ATOM 47276 H2 TIP3 7670 -14.420 -4.492 61.952 1.00 0.00 TIP3 H +ATOM 47277 OH2 TIP3 7671 -15.501 -18.081 60.593 1.00 0.00 TIP3 O +ATOM 47278 H1 TIP3 7671 -15.575 -17.223 61.046 1.00 0.00 TIP3 H +ATOM 47279 H2 TIP3 7671 -14.603 -18.351 60.876 1.00 0.00 TIP3 H +ATOM 47280 OH2 TIP3 7672 -16.995 -7.942 59.706 1.00 0.00 TIP3 O +ATOM 47281 H1 TIP3 7672 -16.250 -7.399 60.061 1.00 0.00 TIP3 H +ATOM 47282 H2 TIP3 7672 -16.481 -8.344 58.963 1.00 0.00 TIP3 H +ATOM 47283 OH2 TIP3 7673 -18.925 -14.938 58.685 1.00 0.00 TIP3 O +ATOM 47284 H1 TIP3 7673 -18.914 -14.035 59.052 1.00 0.00 TIP3 H +ATOM 47285 H2 TIP3 7673 -19.854 -15.149 58.592 1.00 0.00 TIP3 H +ATOM 47286 OH2 TIP3 7674 -19.319 -6.525 63.520 1.00 0.00 TIP3 O +ATOM 47287 H1 TIP3 7674 -20.036 -5.901 63.685 1.00 0.00 TIP3 H +ATOM 47288 H2 TIP3 7674 -18.643 -5.901 63.183 1.00 0.00 TIP3 H +ATOM 47289 OH2 TIP3 7675 -11.177 -5.194 57.974 1.00 0.00 TIP3 O +ATOM 47290 H1 TIP3 7675 -11.794 -5.903 58.284 1.00 0.00 TIP3 H +ATOM 47291 H2 TIP3 7675 -10.398 -5.777 57.873 1.00 0.00 TIP3 H +ATOM 47292 OH2 TIP3 7676 -6.596 -5.529 58.138 1.00 0.00 TIP3 O +ATOM 47293 H1 TIP3 7676 -6.290 -6.239 58.734 1.00 0.00 TIP3 H +ATOM 47294 H2 TIP3 7676 -5.788 -5.270 57.665 1.00 0.00 TIP3 H +ATOM 47295 OH2 TIP3 7677 -15.696 -9.556 57.926 1.00 0.00 TIP3 O +ATOM 47296 H1 TIP3 7677 -15.531 -10.284 58.547 1.00 0.00 TIP3 H +ATOM 47297 H2 TIP3 7677 -14.891 -9.660 57.377 1.00 0.00 TIP3 H +ATOM 47298 OH2 TIP3 7678 -10.309 -8.355 57.751 1.00 0.00 TIP3 O +ATOM 47299 H1 TIP3 7678 -10.474 -8.352 58.716 1.00 0.00 TIP3 H +ATOM 47300 H2 TIP3 7678 -10.420 -9.325 57.612 1.00 0.00 TIP3 H +ATOM 47301 OH2 TIP3 7679 -14.478 -11.484 60.481 1.00 0.00 TIP3 O +ATOM 47302 H1 TIP3 7679 -14.998 -12.092 61.024 1.00 0.00 TIP3 H +ATOM 47303 H2 TIP3 7679 -14.110 -12.113 59.814 1.00 0.00 TIP3 H +ATOM 47304 OH2 TIP3 7680 -13.420 -13.256 58.622 1.00 0.00 TIP3 O +ATOM 47305 H1 TIP3 7680 -13.550 -13.342 57.657 1.00 0.00 TIP3 H +ATOM 47306 H2 TIP3 7680 -12.440 -13.250 58.707 1.00 0.00 TIP3 H +ATOM 47307 OH2 TIP3 7681 -4.048 -10.986 57.976 1.00 0.00 TIP3 O +ATOM 47308 H1 TIP3 7681 -4.379 -11.209 57.076 1.00 0.00 TIP3 H +ATOM 47309 H2 TIP3 7681 -4.012 -9.996 57.905 1.00 0.00 TIP3 H +ATOM 47310 OH2 TIP3 7682 -13.570 -2.506 59.876 1.00 0.00 TIP3 O +ATOM 47311 H1 TIP3 7682 -12.601 -2.405 60.002 1.00 0.00 TIP3 H +ATOM 47312 H2 TIP3 7682 -13.755 -1.732 59.325 1.00 0.00 TIP3 H +ATOM 47313 OH2 TIP3 7683 -20.008 -8.132 59.176 1.00 0.00 TIP3 O +ATOM 47314 H1 TIP3 7683 -19.093 -8.259 59.468 1.00 0.00 TIP3 H +ATOM 47315 H2 TIP3 7683 -19.977 -8.832 58.478 1.00 0.00 TIP3 H +ATOM 47316 OH2 TIP3 7684 -21.171 -2.655 64.089 1.00 0.00 TIP3 O +ATOM 47317 H1 TIP3 7684 -21.956 -3.068 63.671 1.00 0.00 TIP3 H +ATOM 47318 H2 TIP3 7684 -20.981 -3.269 64.789 1.00 0.00 TIP3 H +ATOM 47319 OH2 TIP3 7685 -3.544 -10.018 62.006 1.00 0.00 TIP3 O +ATOM 47320 H1 TIP3 7685 -2.677 -9.596 62.166 1.00 0.00 TIP3 H +ATOM 47321 H2 TIP3 7685 -3.537 -10.723 62.680 1.00 0.00 TIP3 H +ATOM 47322 OH2 TIP3 7686 -3.032 -12.111 63.621 1.00 0.00 TIP3 O +ATOM 47323 H1 TIP3 7686 -3.758 -12.616 64.038 1.00 0.00 TIP3 H +ATOM 47324 H2 TIP3 7686 -2.557 -11.805 64.426 1.00 0.00 TIP3 H +ATOM 47325 OH2 TIP3 7687 -2.920 -12.132 60.287 1.00 0.00 TIP3 O +ATOM 47326 H1 TIP3 7687 -3.535 -11.719 59.644 1.00 0.00 TIP3 H +ATOM 47327 H2 TIP3 7687 -2.977 -11.442 60.981 1.00 0.00 TIP3 H +ATOM 47328 OH2 TIP3 7688 -4.300 -14.936 58.647 1.00 0.00 TIP3 O +ATOM 47329 H1 TIP3 7688 -4.742 -14.304 58.074 1.00 0.00 TIP3 H +ATOM 47330 H2 TIP3 7688 -4.744 -15.774 58.341 1.00 0.00 TIP3 H +ATOM 47331 OH2 TIP3 7689 -5.485 -13.349 64.386 1.00 0.00 TIP3 O +ATOM 47332 H1 TIP3 7689 -5.694 -14.304 64.337 1.00 0.00 TIP3 H +ATOM 47333 H2 TIP3 7689 -5.722 -13.136 65.321 1.00 0.00 TIP3 H +ATOM 47334 OH2 TIP3 7690 -5.275 -17.360 58.053 1.00 0.00 TIP3 O +ATOM 47335 H1 TIP3 7690 -4.710 -17.976 58.537 1.00 0.00 TIP3 H +ATOM 47336 H2 TIP3 7690 -6.116 -17.852 58.000 1.00 0.00 TIP3 H +ATOM 47337 OH2 TIP3 7691 -5.735 -15.787 62.855 1.00 0.00 TIP3 O +ATOM 47338 H1 TIP3 7691 -5.496 -16.728 63.028 1.00 0.00 TIP3 H +ATOM 47339 H2 TIP3 7691 -4.874 -15.474 62.559 1.00 0.00 TIP3 H +ATOM 47340 OH2 TIP3 7692 -4.907 -18.773 62.800 1.00 0.00 TIP3 O +ATOM 47341 H1 TIP3 7692 -4.876 -19.039 63.725 1.00 0.00 TIP3 H +ATOM 47342 H2 TIP3 7692 -5.673 -19.305 62.493 1.00 0.00 TIP3 H +ATOM 47343 OH2 TIP3 7693 -3.184 -18.608 59.601 1.00 0.00 TIP3 O +ATOM 47344 H1 TIP3 7693 -2.938 -19.281 58.913 1.00 0.00 TIP3 H +ATOM 47345 H2 TIP3 7693 -2.726 -17.817 59.309 1.00 0.00 TIP3 H +ATOM 47346 OH2 TIP3 7694 -20.968 -18.339 62.750 1.00 0.00 TIP3 O +ATOM 47347 H1 TIP3 7694 -21.879 -18.409 62.461 1.00 0.00 TIP3 H +ATOM 47348 H2 TIP3 7694 -20.494 -18.095 61.941 1.00 0.00 TIP3 H +ATOM 47349 OH2 TIP3 7695 -5.940 -3.110 64.293 1.00 0.00 TIP3 O +ATOM 47350 H1 TIP3 7695 -5.330 -3.751 63.890 1.00 0.00 TIP3 H +ATOM 47351 H2 TIP3 7695 -5.684 -3.088 65.227 1.00 0.00 TIP3 H +ATOM 47352 OH2 TIP3 7696 -19.864 -20.453 60.197 1.00 0.00 TIP3 O +ATOM 47353 H1 TIP3 7696 -19.106 -19.883 60.024 1.00 0.00 TIP3 H +ATOM 47354 H2 TIP3 7696 -20.084 -20.167 61.107 1.00 0.00 TIP3 H +ATOM 47355 OH2 TIP3 7697 -13.910 -20.263 64.427 1.00 0.00 TIP3 O +ATOM 47356 H1 TIP3 7697 -12.953 -20.135 64.532 1.00 0.00 TIP3 H +ATOM 47357 H2 TIP3 7697 -14.308 -20.580 65.235 1.00 0.00 TIP3 H +ATOM 47358 OH2 TIP3 7698 -6.950 -20.357 61.920 1.00 0.00 TIP3 O +ATOM 47359 H1 TIP3 7698 -7.718 -19.779 61.808 1.00 0.00 TIP3 H +ATOM 47360 H2 TIP3 7698 -7.361 -21.201 62.196 1.00 0.00 TIP3 H +ATOM 47361 OH2 TIP3 7699 -19.730 -4.634 61.410 1.00 0.00 TIP3 O +ATOM 47362 H1 TIP3 7699 -20.605 -4.594 60.985 1.00 0.00 TIP3 H +ATOM 47363 H2 TIP3 7699 -19.731 -3.745 61.797 1.00 0.00 TIP3 H +ATOM 47364 OH2 TIP3 7700 -17.793 -18.562 58.936 1.00 0.00 TIP3 O +ATOM 47365 H1 TIP3 7700 -17.317 -19.299 58.527 1.00 0.00 TIP3 H +ATOM 47366 H2 TIP3 7700 -17.201 -18.339 59.675 1.00 0.00 TIP3 H +ATOM 47367 OH2 TIP3 7701 -12.860 -18.412 61.493 1.00 0.00 TIP3 O +ATOM 47368 H1 TIP3 7701 -12.510 -18.985 62.197 1.00 0.00 TIP3 H +ATOM 47369 H2 TIP3 7701 -12.722 -17.533 61.906 1.00 0.00 TIP3 H +ATOM 47370 OH2 TIP3 7702 -10.889 -3.230 59.804 1.00 0.00 TIP3 O +ATOM 47371 H1 TIP3 7702 -9.915 -3.138 59.749 1.00 0.00 TIP3 H +ATOM 47372 H2 TIP3 7702 -10.982 -3.927 59.135 1.00 0.00 TIP3 H +ATOM 47373 OH2 TIP3 7703 -4.068 -3.938 62.596 1.00 0.00 TIP3 O +ATOM 47374 H1 TIP3 7703 -4.324 -4.683 62.016 1.00 0.00 TIP3 H +ATOM 47375 H2 TIP3 7703 -4.237 -3.149 62.035 1.00 0.00 TIP3 H +ATOM 47376 OH2 TIP3 7704 -18.036 -3.730 58.535 1.00 0.00 TIP3 O +ATOM 47377 H1 TIP3 7704 -18.239 -3.336 59.402 1.00 0.00 TIP3 H +ATOM 47378 H2 TIP3 7704 -17.140 -4.109 58.653 1.00 0.00 TIP3 H +ATOM 47379 OH2 TIP3 7705 -1.836 -14.456 63.830 1.00 0.00 TIP3 O +ATOM 47380 H1 TIP3 7705 -2.059 -13.522 63.649 1.00 0.00 TIP3 H +ATOM 47381 H2 TIP3 7705 -2.253 -14.903 63.092 1.00 0.00 TIP3 H +ATOM 47382 OH2 TIP3 7706 11.204 -17.122 64.197 1.00 0.00 TIP3 O +ATOM 47383 H1 TIP3 7706 11.406 -17.178 65.160 1.00 0.00 TIP3 H +ATOM 47384 H2 TIP3 7706 11.667 -16.301 63.977 1.00 0.00 TIP3 H +ATOM 47385 OH2 TIP3 7707 9.694 -8.439 63.558 1.00 0.00 TIP3 O +ATOM 47386 H1 TIP3 7707 9.268 -8.886 62.783 1.00 0.00 TIP3 H +ATOM 47387 H2 TIP3 7707 9.121 -7.627 63.642 1.00 0.00 TIP3 H +ATOM 47388 OH2 TIP3 7708 -0.999 -8.835 62.061 1.00 0.00 TIP3 O +ATOM 47389 H1 TIP3 7708 -1.233 -8.422 61.214 1.00 0.00 TIP3 H +ATOM 47390 H2 TIP3 7708 -0.929 -8.009 62.603 1.00 0.00 TIP3 H +ATOM 47391 OH2 TIP3 7709 12.304 -7.690 63.778 1.00 0.00 TIP3 O +ATOM 47392 H1 TIP3 7709 11.444 -7.950 63.371 1.00 0.00 TIP3 H +ATOM 47393 H2 TIP3 7709 12.038 -7.753 64.731 1.00 0.00 TIP3 H +ATOM 47394 OH2 TIP3 7710 8.184 -11.981 62.241 1.00 0.00 TIP3 O +ATOM 47395 H1 TIP3 7710 7.547 -11.309 61.893 1.00 0.00 TIP3 H +ATOM 47396 H2 TIP3 7710 8.877 -11.763 61.580 1.00 0.00 TIP3 H +ATOM 47397 OH2 TIP3 7711 8.257 -13.383 59.144 1.00 0.00 TIP3 O +ATOM 47398 H1 TIP3 7711 8.972 -13.273 59.799 1.00 0.00 TIP3 H +ATOM 47399 H2 TIP3 7711 8.609 -14.131 58.648 1.00 0.00 TIP3 H +ATOM 47400 OH2 TIP3 7712 11.550 -11.800 63.091 1.00 0.00 TIP3 O +ATOM 47401 H1 TIP3 7712 10.695 -11.602 63.527 1.00 0.00 TIP3 H +ATOM 47402 H2 TIP3 7712 11.926 -12.627 63.468 1.00 0.00 TIP3 H +ATOM 47403 OH2 TIP3 7713 10.666 -12.732 60.704 1.00 0.00 TIP3 O +ATOM 47404 H1 TIP3 7713 10.997 -12.301 61.510 1.00 0.00 TIP3 H +ATOM 47405 H2 TIP3 7713 10.867 -12.033 60.042 1.00 0.00 TIP3 H +ATOM 47406 OH2 TIP3 7714 8.631 -6.037 63.700 1.00 0.00 TIP3 O +ATOM 47407 H1 TIP3 7714 9.065 -5.560 64.405 1.00 0.00 TIP3 H +ATOM 47408 H2 TIP3 7714 7.799 -5.503 63.556 1.00 0.00 TIP3 H +ATOM 47409 OH2 TIP3 7715 14.242 -20.917 60.690 1.00 0.00 TIP3 O +ATOM 47410 H1 TIP3 7715 13.296 -20.785 60.920 1.00 0.00 TIP3 H +ATOM 47411 H2 TIP3 7715 14.484 -20.032 60.322 1.00 0.00 TIP3 H +ATOM 47412 OH2 TIP3 7716 2.257 -12.016 62.635 1.00 0.00 TIP3 O +ATOM 47413 H1 TIP3 7716 1.841 -11.311 62.116 1.00 0.00 TIP3 H +ATOM 47414 H2 TIP3 7716 1.654 -12.760 62.509 1.00 0.00 TIP3 H +ATOM 47415 OH2 TIP3 7717 15.361 -6.580 59.086 1.00 0.00 TIP3 O +ATOM 47416 H1 TIP3 7717 15.494 -5.613 59.211 1.00 0.00 TIP3 H +ATOM 47417 H2 TIP3 7717 16.311 -6.818 59.066 1.00 0.00 TIP3 H +ATOM 47418 OH2 TIP3 7718 7.860 -2.899 62.609 1.00 0.00 TIP3 O +ATOM 47419 H1 TIP3 7718 7.495 -3.014 61.721 1.00 0.00 TIP3 H +ATOM 47420 H2 TIP3 7718 7.715 -1.958 62.812 1.00 0.00 TIP3 H +ATOM 47421 OH2 TIP3 7719 1.143 -4.754 63.690 1.00 0.00 TIP3 O +ATOM 47422 H1 TIP3 7719 1.609 -4.564 64.527 1.00 0.00 TIP3 H +ATOM 47423 H2 TIP3 7719 0.310 -4.336 63.940 1.00 0.00 TIP3 H +ATOM 47424 OH2 TIP3 7720 10.666 -3.722 59.657 1.00 0.00 TIP3 O +ATOM 47425 H1 TIP3 7720 11.176 -4.449 59.239 1.00 0.00 TIP3 H +ATOM 47426 H2 TIP3 7720 10.773 -3.934 60.611 1.00 0.00 TIP3 H +ATOM 47427 OH2 TIP3 7721 10.510 -3.831 62.395 1.00 0.00 TIP3 O +ATOM 47428 H1 TIP3 7721 9.545 -3.672 62.518 1.00 0.00 TIP3 H +ATOM 47429 H2 TIP3 7721 10.662 -4.526 63.044 1.00 0.00 TIP3 H +ATOM 47430 OH2 TIP3 7722 12.046 -11.536 58.660 1.00 0.00 TIP3 O +ATOM 47431 H1 TIP3 7722 11.879 -11.739 57.713 1.00 0.00 TIP3 H +ATOM 47432 H2 TIP3 7722 12.926 -11.172 58.581 1.00 0.00 TIP3 H +ATOM 47433 OH2 TIP3 7723 7.536 -17.591 59.097 1.00 0.00 TIP3 O +ATOM 47434 H1 TIP3 7723 7.209 -17.669 60.007 1.00 0.00 TIP3 H +ATOM 47435 H2 TIP3 7723 7.254 -18.471 58.782 1.00 0.00 TIP3 H +ATOM 47436 OH2 TIP3 7724 3.340 -14.694 64.314 1.00 0.00 TIP3 O +ATOM 47437 H1 TIP3 7724 2.414 -15.026 64.282 1.00 0.00 TIP3 H +ATOM 47438 H2 TIP3 7724 3.664 -15.117 63.499 1.00 0.00 TIP3 H +ATOM 47439 OH2 TIP3 7725 8.877 -14.199 63.344 1.00 0.00 TIP3 O +ATOM 47440 H1 TIP3 7725 8.446 -13.417 62.912 1.00 0.00 TIP3 H +ATOM 47441 H2 TIP3 7725 9.543 -14.359 62.642 1.00 0.00 TIP3 H +ATOM 47442 OH2 TIP3 7726 4.339 -17.238 58.221 1.00 0.00 TIP3 O +ATOM 47443 H1 TIP3 7726 3.873 -17.650 58.972 1.00 0.00 TIP3 H +ATOM 47444 H2 TIP3 7726 3.651 -16.765 57.736 1.00 0.00 TIP3 H +ATOM 47445 OH2 TIP3 7727 -0.934 -16.226 61.015 1.00 0.00 TIP3 O +ATOM 47446 H1 TIP3 7727 -0.565 -15.802 60.206 1.00 0.00 TIP3 H +ATOM 47447 H2 TIP3 7727 -1.840 -15.864 61.069 1.00 0.00 TIP3 H +ATOM 47448 OH2 TIP3 7728 0.911 -15.721 63.900 1.00 0.00 TIP3 O +ATOM 47449 H1 TIP3 7728 -0.030 -15.510 64.044 1.00 0.00 TIP3 H +ATOM 47450 H2 TIP3 7728 0.980 -16.689 64.014 1.00 0.00 TIP3 H +ATOM 47451 OH2 TIP3 7729 4.356 -15.655 62.074 1.00 0.00 TIP3 O +ATOM 47452 H1 TIP3 7729 5.311 -15.494 62.156 1.00 0.00 TIP3 H +ATOM 47453 H2 TIP3 7729 4.046 -14.966 61.441 1.00 0.00 TIP3 H +ATOM 47454 OH2 TIP3 7730 3.060 -14.537 59.678 1.00 0.00 TIP3 O +ATOM 47455 H1 TIP3 7730 2.547 -14.862 58.924 1.00 0.00 TIP3 H +ATOM 47456 H2 TIP3 7730 3.844 -14.206 59.210 1.00 0.00 TIP3 H +ATOM 47457 OH2 TIP3 7731 2.114 -18.310 63.683 1.00 0.00 TIP3 O +ATOM 47458 H1 TIP3 7731 1.903 -19.241 63.779 1.00 0.00 TIP3 H +ATOM 47459 H2 TIP3 7731 3.029 -18.364 63.365 1.00 0.00 TIP3 H +ATOM 47460 OH2 TIP3 7732 6.450 -10.070 61.721 1.00 0.00 TIP3 O +ATOM 47461 H1 TIP3 7732 5.634 -10.300 61.226 1.00 0.00 TIP3 H +ATOM 47462 H2 TIP3 7732 6.104 -9.757 62.579 1.00 0.00 TIP3 H +ATOM 47463 OH2 TIP3 7733 10.164 -17.126 59.863 1.00 0.00 TIP3 O +ATOM 47464 H1 TIP3 7733 9.264 -16.921 59.553 1.00 0.00 TIP3 H +ATOM 47465 H2 TIP3 7733 10.539 -16.249 60.109 1.00 0.00 TIP3 H +ATOM 47466 OH2 TIP3 7734 10.953 -15.196 61.370 1.00 0.00 TIP3 O +ATOM 47467 H1 TIP3 7734 11.860 -15.339 61.702 1.00 0.00 TIP3 H +ATOM 47468 H2 TIP3 7734 11.063 -14.344 60.878 1.00 0.00 TIP3 H +ATOM 47469 OH2 TIP3 7735 7.598 -8.117 60.167 1.00 0.00 TIP3 O +ATOM 47470 H1 TIP3 7735 7.984 -7.513 60.840 1.00 0.00 TIP3 H +ATOM 47471 H2 TIP3 7735 7.829 -8.979 60.596 1.00 0.00 TIP3 H +ATOM 47472 OH2 TIP3 7736 15.813 -15.049 61.142 1.00 0.00 TIP3 O +ATOM 47473 H1 TIP3 7736 15.288 -15.342 60.367 1.00 0.00 TIP3 H +ATOM 47474 H2 TIP3 7736 15.966 -14.127 60.877 1.00 0.00 TIP3 H +ATOM 47475 OH2 TIP3 7737 14.246 -6.271 61.586 1.00 0.00 TIP3 O +ATOM 47476 H1 TIP3 7737 13.699 -6.999 61.875 1.00 0.00 TIP3 H +ATOM 47477 H2 TIP3 7737 14.385 -6.398 60.636 1.00 0.00 TIP3 H +ATOM 47478 OH2 TIP3 7738 -0.401 -12.181 59.255 1.00 0.00 TIP3 O +ATOM 47479 H1 TIP3 7738 0.244 -11.619 59.744 1.00 0.00 TIP3 H +ATOM 47480 H2 TIP3 7738 -1.228 -11.845 59.642 1.00 0.00 TIP3 H +ATOM 47481 OH2 TIP3 7739 5.249 -9.466 64.008 1.00 0.00 TIP3 O +ATOM 47482 H1 TIP3 7739 5.028 -8.520 64.112 1.00 0.00 TIP3 H +ATOM 47483 H2 TIP3 7739 4.689 -9.802 64.720 1.00 0.00 TIP3 H +ATOM 47484 OH2 TIP3 7740 3.218 -3.932 64.843 1.00 0.00 TIP3 O +ATOM 47485 H1 TIP3 7740 2.931 -4.290 63.974 1.00 0.00 TIP3 H +ATOM 47486 H2 TIP3 7740 4.094 -3.644 64.453 1.00 0.00 TIP3 H +ATOM 47487 OH2 TIP3 7741 11.669 -8.064 59.305 1.00 0.00 TIP3 O +ATOM 47488 H1 TIP3 7741 11.740 -8.551 60.150 1.00 0.00 TIP3 H +ATOM 47489 H2 TIP3 7741 10.706 -8.273 59.289 1.00 0.00 TIP3 H +ATOM 47490 OH2 TIP3 7742 16.033 -3.836 59.590 1.00 0.00 TIP3 O +ATOM 47491 H1 TIP3 7742 16.738 -3.169 59.473 1.00 0.00 TIP3 H +ATOM 47492 H2 TIP3 7742 15.311 -3.237 59.892 1.00 0.00 TIP3 H +ATOM 47493 OH2 TIP3 7743 12.679 -9.586 61.258 1.00 0.00 TIP3 O +ATOM 47494 H1 TIP3 7743 11.918 -10.039 61.696 1.00 0.00 TIP3 H +ATOM 47495 H2 TIP3 7743 13.402 -9.415 61.857 1.00 0.00 TIP3 H +ATOM 47496 OH2 TIP3 7744 5.666 -6.999 57.818 1.00 0.00 TIP3 O +ATOM 47497 H1 TIP3 7744 5.845 -7.801 57.306 1.00 0.00 TIP3 H +ATOM 47498 H2 TIP3 7744 5.304 -7.420 58.631 1.00 0.00 TIP3 H +ATOM 47499 OH2 TIP3 7745 4.468 -7.516 60.365 1.00 0.00 TIP3 O +ATOM 47500 H1 TIP3 7745 4.914 -7.986 61.073 1.00 0.00 TIP3 H +ATOM 47501 H2 TIP3 7745 4.564 -6.574 60.659 1.00 0.00 TIP3 H +ATOM 47502 OH2 TIP3 7746 1.019 -10.287 60.802 1.00 0.00 TIP3 O +ATOM 47503 H1 TIP3 7746 0.357 -9.821 61.356 1.00 0.00 TIP3 H +ATOM 47504 H2 TIP3 7746 1.540 -9.528 60.480 1.00 0.00 TIP3 H +ATOM 47505 OH2 TIP3 7747 9.535 -17.824 62.350 1.00 0.00 TIP3 O +ATOM 47506 H1 TIP3 7747 9.813 -17.636 61.416 1.00 0.00 TIP3 H +ATOM 47507 H2 TIP3 7747 10.381 -17.647 62.806 1.00 0.00 TIP3 H +ATOM 47508 OH2 TIP3 7748 7.379 -5.698 61.065 1.00 0.00 TIP3 O +ATOM 47509 H1 TIP3 7748 6.498 -5.303 61.242 1.00 0.00 TIP3 H +ATOM 47510 H2 TIP3 7748 7.793 -5.141 60.417 1.00 0.00 TIP3 H +ATOM 47511 OH2 TIP3 7749 6.850 -16.325 63.013 1.00 0.00 TIP3 O +ATOM 47512 H1 TIP3 7749 7.493 -15.595 62.963 1.00 0.00 TIP3 H +ATOM 47513 H2 TIP3 7749 6.450 -16.344 63.896 1.00 0.00 TIP3 H +ATOM 47514 OH2 TIP3 7750 7.685 -19.216 63.913 1.00 0.00 TIP3 O +ATOM 47515 H1 TIP3 7750 7.371 -18.521 64.491 1.00 0.00 TIP3 H +ATOM 47516 H2 TIP3 7750 8.439 -18.791 63.452 1.00 0.00 TIP3 H +ATOM 47517 OH2 TIP3 7751 4.445 -4.807 60.598 1.00 0.00 TIP3 O +ATOM 47518 H1 TIP3 7751 4.774 -3.917 60.334 1.00 0.00 TIP3 H +ATOM 47519 H2 TIP3 7751 4.434 -4.660 61.577 1.00 0.00 TIP3 H +ATOM 47520 OH2 TIP3 7752 3.315 -18.097 60.647 1.00 0.00 TIP3 O +ATOM 47521 H1 TIP3 7752 3.315 -17.199 61.032 1.00 0.00 TIP3 H +ATOM 47522 H2 TIP3 7752 4.240 -18.354 60.857 1.00 0.00 TIP3 H +ATOM 47523 OH2 TIP3 7753 1.586 -7.668 59.646 1.00 0.00 TIP3 O +ATOM 47524 H1 TIP3 7753 2.286 -7.118 60.047 1.00 0.00 TIP3 H +ATOM 47525 H2 TIP3 7753 2.114 -8.137 58.972 1.00 0.00 TIP3 H +ATOM 47526 OH2 TIP3 7754 -0.126 -15.019 58.834 1.00 0.00 TIP3 O +ATOM 47527 H1 TIP3 7754 0.008 -14.070 59.060 1.00 0.00 TIP3 H +ATOM 47528 H2 TIP3 7754 -0.993 -15.122 58.457 1.00 0.00 TIP3 H +ATOM 47529 OH2 TIP3 7755 -0.569 -6.596 63.525 1.00 0.00 TIP3 O +ATOM 47530 H1 TIP3 7755 -1.223 -5.893 63.611 1.00 0.00 TIP3 H +ATOM 47531 H2 TIP3 7755 0.164 -5.997 63.198 1.00 0.00 TIP3 H +ATOM 47532 OH2 TIP3 7756 7.748 -5.186 57.963 1.00 0.00 TIP3 O +ATOM 47533 H1 TIP3 7756 7.080 -5.841 58.282 1.00 0.00 TIP3 H +ATOM 47534 H2 TIP3 7756 8.478 -5.799 57.776 1.00 0.00 TIP3 H +ATOM 47535 OH2 TIP3 7757 12.320 -5.456 58.206 1.00 0.00 TIP3 O +ATOM 47536 H1 TIP3 7757 12.554 -6.255 58.696 1.00 0.00 TIP3 H +ATOM 47537 H2 TIP3 7757 13.056 -5.275 57.601 1.00 0.00 TIP3 H +ATOM 47538 OH2 TIP3 7758 3.122 -9.536 57.966 1.00 0.00 TIP3 O +ATOM 47539 H1 TIP3 7758 3.281 -10.245 58.605 1.00 0.00 TIP3 H +ATOM 47540 H2 TIP3 7758 3.934 -9.618 57.431 1.00 0.00 TIP3 H +ATOM 47541 OH2 TIP3 7759 8.685 -8.410 57.746 1.00 0.00 TIP3 O +ATOM 47542 H1 TIP3 7759 8.302 -8.302 58.651 1.00 0.00 TIP3 H +ATOM 47543 H2 TIP3 7759 8.448 -9.357 57.623 1.00 0.00 TIP3 H +ATOM 47544 OH2 TIP3 7760 4.351 -11.495 60.479 1.00 0.00 TIP3 O +ATOM 47545 H1 TIP3 7760 3.781 -12.064 61.008 1.00 0.00 TIP3 H +ATOM 47546 H2 TIP3 7760 4.735 -12.125 59.832 1.00 0.00 TIP3 H +ATOM 47547 OH2 TIP3 7761 5.427 -13.296 58.634 1.00 0.00 TIP3 O +ATOM 47548 H1 TIP3 7761 5.300 -13.334 57.666 1.00 0.00 TIP3 H +ATOM 47549 H2 TIP3 7761 6.405 -13.233 58.728 1.00 0.00 TIP3 H +ATOM 47550 OH2 TIP3 7762 14.765 -10.986 57.932 1.00 0.00 TIP3 O +ATOM 47551 H1 TIP3 7762 14.601 -11.449 57.081 1.00 0.00 TIP3 H +ATOM 47552 H2 TIP3 7762 15.072 -10.129 57.596 1.00 0.00 TIP3 H +ATOM 47553 OH2 TIP3 7763 5.303 -2.451 59.747 1.00 0.00 TIP3 O +ATOM 47554 H1 TIP3 7763 6.271 -2.561 59.818 1.00 0.00 TIP3 H +ATOM 47555 H2 TIP3 7763 5.218 -2.022 58.897 1.00 0.00 TIP3 H +ATOM 47556 OH2 TIP3 7764 -1.178 -8.028 59.210 1.00 0.00 TIP3 O +ATOM 47557 H1 TIP3 7764 -0.215 -7.902 59.392 1.00 0.00 TIP3 H +ATOM 47558 H2 TIP3 7764 -1.127 -8.583 58.401 1.00 0.00 TIP3 H +ATOM 47559 OH2 TIP3 7765 -2.511 -2.590 64.244 1.00 0.00 TIP3 O +ATOM 47560 H1 TIP3 7765 -3.084 -3.102 63.637 1.00 0.00 TIP3 H +ATOM 47561 H2 TIP3 7765 -2.060 -3.264 64.748 1.00 0.00 TIP3 H +ATOM 47562 OH2 TIP3 7766 15.299 -9.958 62.053 1.00 0.00 TIP3 O +ATOM 47563 H1 TIP3 7766 16.214 -9.585 62.156 1.00 0.00 TIP3 H +ATOM 47564 H2 TIP3 7766 15.421 -10.793 62.560 1.00 0.00 TIP3 H +ATOM 47565 OH2 TIP3 7767 15.675 -11.983 63.669 1.00 0.00 TIP3 O +ATOM 47566 H1 TIP3 7767 15.140 -12.720 64.053 1.00 0.00 TIP3 H +ATOM 47567 H2 TIP3 7767 16.366 -11.872 64.366 1.00 0.00 TIP3 H +ATOM 47568 OH2 TIP3 7768 15.956 -12.133 60.342 1.00 0.00 TIP3 O +ATOM 47569 H1 TIP3 7768 15.451 -11.921 59.533 1.00 0.00 TIP3 H +ATOM 47570 H2 TIP3 7768 15.930 -11.341 60.890 1.00 0.00 TIP3 H +ATOM 47571 OH2 TIP3 7769 14.276 -14.875 58.759 1.00 0.00 TIP3 O +ATOM 47572 H1 TIP3 7769 14.450 -14.301 58.017 1.00 0.00 TIP3 H +ATOM 47573 H2 TIP3 7769 14.201 -15.756 58.330 1.00 0.00 TIP3 H +ATOM 47574 OH2 TIP3 7770 13.299 -13.324 64.302 1.00 0.00 TIP3 O +ATOM 47575 H1 TIP3 7770 13.275 -14.311 64.264 1.00 0.00 TIP3 H +ATOM 47576 H2 TIP3 7770 13.153 -13.223 65.267 1.00 0.00 TIP3 H +ATOM 47577 OH2 TIP3 7771 13.582 -17.432 57.966 1.00 0.00 TIP3 O +ATOM 47578 H1 TIP3 7771 14.215 -17.902 58.536 1.00 0.00 TIP3 H +ATOM 47579 H2 TIP3 7771 12.746 -17.916 58.053 1.00 0.00 TIP3 H +ATOM 47580 OH2 TIP3 7772 13.193 -15.775 62.816 1.00 0.00 TIP3 O +ATOM 47581 H1 TIP3 7772 13.394 -16.727 62.983 1.00 0.00 TIP3 H +ATOM 47582 H2 TIP3 7772 14.051 -15.524 62.451 1.00 0.00 TIP3 H +ATOM 47583 OH2 TIP3 7773 13.841 -18.707 62.816 1.00 0.00 TIP3 O +ATOM 47584 H1 TIP3 7773 14.025 -19.086 63.683 1.00 0.00 TIP3 H +ATOM 47585 H2 TIP3 7773 13.192 -19.350 62.465 1.00 0.00 TIP3 H +ATOM 47586 OH2 TIP3 7774 15.552 -18.718 59.683 1.00 0.00 TIP3 O +ATOM 47587 H1 TIP3 7774 16.014 -19.293 59.035 1.00 0.00 TIP3 H +ATOM 47588 H2 TIP3 7774 16.170 -17.960 59.542 1.00 0.00 TIP3 H +ATOM 47589 OH2 TIP3 7775 -2.110 -18.616 62.584 1.00 0.00 TIP3 O +ATOM 47590 H1 TIP3 7775 -3.064 -18.439 62.634 1.00 0.00 TIP3 H +ATOM 47591 H2 TIP3 7775 -1.767 -17.799 62.225 1.00 0.00 TIP3 H +ATOM 47592 OH2 TIP3 7776 12.936 -3.084 64.378 1.00 0.00 TIP3 O +ATOM 47593 H1 TIP3 7776 13.454 -3.749 63.891 1.00 0.00 TIP3 H +ATOM 47594 H2 TIP3 7776 13.283 -3.113 65.270 1.00 0.00 TIP3 H +ATOM 47595 OH2 TIP3 7777 -0.668 -21.023 60.686 1.00 0.00 TIP3 O +ATOM 47596 H1 TIP3 7777 -0.303 -20.492 59.959 1.00 0.00 TIP3 H +ATOM 47597 H2 TIP3 7777 -1.373 -20.518 61.141 1.00 0.00 TIP3 H +ATOM 47598 OH2 TIP3 7778 4.898 -20.184 64.467 1.00 0.00 TIP3 O +ATOM 47599 H1 TIP3 7778 5.864 -20.206 64.491 1.00 0.00 TIP3 H +ATOM 47600 H2 TIP3 7778 4.578 -20.583 65.269 1.00 0.00 TIP3 H +ATOM 47601 OH2 TIP3 7779 11.899 -20.315 61.878 1.00 0.00 TIP3 O +ATOM 47602 H1 TIP3 7779 11.109 -19.782 61.764 1.00 0.00 TIP3 H +ATOM 47603 H2 TIP3 7779 11.528 -21.173 62.178 1.00 0.00 TIP3 H +ATOM 47604 OH2 TIP3 7780 -0.870 -4.632 61.473 1.00 0.00 TIP3 O +ATOM 47605 H1 TIP3 7780 -1.661 -4.618 60.927 1.00 0.00 TIP3 H +ATOM 47606 H2 TIP3 7780 -0.818 -3.709 61.761 1.00 0.00 TIP3 H +ATOM 47607 OH2 TIP3 7781 1.176 -18.613 58.965 1.00 0.00 TIP3 O +ATOM 47608 H1 TIP3 7781 1.617 -19.297 58.420 1.00 0.00 TIP3 H +ATOM 47609 H2 TIP3 7781 1.903 -18.344 59.570 1.00 0.00 TIP3 H +ATOM 47610 OH2 TIP3 7782 6.028 -18.421 61.488 1.00 0.00 TIP3 O +ATOM 47611 H1 TIP3 7782 6.327 -19.002 62.201 1.00 0.00 TIP3 H +ATOM 47612 H2 TIP3 7782 6.104 -17.538 61.902 1.00 0.00 TIP3 H +ATOM 47613 OH2 TIP3 7783 7.979 -3.239 59.845 1.00 0.00 TIP3 O +ATOM 47614 H1 TIP3 7783 8.939 -3.165 59.681 1.00 0.00 TIP3 H +ATOM 47615 H2 TIP3 7783 7.753 -3.849 59.121 1.00 0.00 TIP3 H +ATOM 47616 OH2 TIP3 7784 14.797 -3.869 62.608 1.00 0.00 TIP3 O +ATOM 47617 H1 TIP3 7784 14.554 -4.622 62.032 1.00 0.00 TIP3 H +ATOM 47618 H2 TIP3 7784 14.569 -3.112 62.029 1.00 0.00 TIP3 H +ATOM 47619 OH2 TIP3 7785 0.910 -3.637 58.566 1.00 0.00 TIP3 O +ATOM 47620 H1 TIP3 7785 0.706 -3.515 59.507 1.00 0.00 TIP3 H +ATOM 47621 H2 TIP3 7785 1.676 -4.248 58.622 1.00 0.00 TIP3 H +ATOM 47622 OH2 TIP3 7786 16.820 -14.337 63.822 1.00 0.00 TIP3 O +ATOM 47623 H1 TIP3 7786 16.796 -13.436 63.474 1.00 0.00 TIP3 H +ATOM 47624 H2 TIP3 7786 16.660 -14.854 63.016 1.00 0.00 TIP3 H +ATOM 47625 OH2 TIP3 7787 29.391 -16.997 64.533 1.00 0.00 TIP3 O +ATOM 47626 H1 TIP3 7787 29.940 -17.345 65.258 1.00 0.00 TIP3 H +ATOM 47627 H2 TIP3 7787 29.999 -16.910 63.787 1.00 0.00 TIP3 H +ATOM 47628 OH2 TIP3 7788 28.398 -8.613 63.233 1.00 0.00 TIP3 O +ATOM 47629 H1 TIP3 7788 27.755 -9.134 62.731 1.00 0.00 TIP3 H +ATOM 47630 H2 TIP3 7788 27.844 -8.080 63.834 1.00 0.00 TIP3 H +ATOM 47631 OH2 TIP3 7789 17.718 -8.823 62.019 1.00 0.00 TIP3 O +ATOM 47632 H1 TIP3 7789 17.713 -8.407 61.141 1.00 0.00 TIP3 H +ATOM 47633 H2 TIP3 7789 17.929 -8.031 62.562 1.00 0.00 TIP3 H +ATOM 47634 OH2 TIP3 7790 31.245 -7.374 63.808 1.00 0.00 TIP3 O +ATOM 47635 H1 TIP3 7790 30.883 -8.212 63.448 1.00 0.00 TIP3 H +ATOM 47636 H2 TIP3 7790 31.189 -7.783 64.707 1.00 0.00 TIP3 H +ATOM 47637 OH2 TIP3 7791 27.039 -11.928 62.223 1.00 0.00 TIP3 O +ATOM 47638 H1 TIP3 7791 26.351 -11.336 61.861 1.00 0.00 TIP3 H +ATOM 47639 H2 TIP3 7791 27.719 -11.891 61.531 1.00 0.00 TIP3 H +ATOM 47640 OH2 TIP3 7792 27.106 -13.370 59.135 1.00 0.00 TIP3 O +ATOM 47641 H1 TIP3 7792 27.781 -13.292 59.831 1.00 0.00 TIP3 H +ATOM 47642 H2 TIP3 7792 27.477 -14.132 58.657 1.00 0.00 TIP3 H +ATOM 47643 OH2 TIP3 7793 30.136 -12.396 63.123 1.00 0.00 TIP3 O +ATOM 47644 H1 TIP3 7793 29.787 -11.527 63.449 1.00 0.00 TIP3 H +ATOM 47645 H2 TIP3 7793 31.055 -12.324 63.447 1.00 0.00 TIP3 H +ATOM 47646 OH2 TIP3 7794 29.317 -12.585 60.606 1.00 0.00 TIP3 O +ATOM 47647 H1 TIP3 7794 29.806 -12.414 61.444 1.00 0.00 TIP3 H +ATOM 47648 H2 TIP3 7794 29.831 -12.071 59.934 1.00 0.00 TIP3 H +ATOM 47649 OH2 TIP3 7795 27.456 -5.845 63.635 1.00 0.00 TIP3 O +ATOM 47650 H1 TIP3 7795 27.878 -5.576 64.458 1.00 0.00 TIP3 H +ATOM 47651 H2 TIP3 7795 26.616 -5.334 63.637 1.00 0.00 TIP3 H +ATOM 47652 OH2 TIP3 7796 33.075 -20.913 60.678 1.00 0.00 TIP3 O +ATOM 47653 H1 TIP3 7796 32.126 -20.786 60.921 1.00 0.00 TIP3 H +ATOM 47654 H2 TIP3 7796 33.322 -20.027 60.321 1.00 0.00 TIP3 H +ATOM 47655 OH2 TIP3 7797 21.117 -12.033 62.548 1.00 0.00 TIP3 O +ATOM 47656 H1 TIP3 7797 20.691 -11.282 62.115 1.00 0.00 TIP3 H +ATOM 47657 H2 TIP3 7797 20.471 -12.751 62.522 1.00 0.00 TIP3 H +ATOM 47658 OH2 TIP3 7798 34.182 -6.475 59.073 1.00 0.00 TIP3 O +ATOM 47659 H1 TIP3 7798 34.387 -5.534 59.218 1.00 0.00 TIP3 H +ATOM 47660 H2 TIP3 7798 35.102 -6.814 59.062 1.00 0.00 TIP3 H +ATOM 47661 OH2 TIP3 7799 26.679 -2.966 62.667 1.00 0.00 TIP3 O +ATOM 47662 H1 TIP3 7799 26.360 -3.025 61.747 1.00 0.00 TIP3 H +ATOM 47663 H2 TIP3 7799 26.493 -2.022 62.832 1.00 0.00 TIP3 H +ATOM 47664 OH2 TIP3 7800 20.296 -4.453 63.816 1.00 0.00 TIP3 O +ATOM 47665 H1 TIP3 7800 20.513 -4.629 64.728 1.00 0.00 TIP3 H +ATOM 47666 H2 TIP3 7800 19.339 -4.433 63.893 1.00 0.00 TIP3 H +ATOM 47667 OH2 TIP3 7801 29.594 -3.714 59.614 1.00 0.00 TIP3 O +ATOM 47668 H1 TIP3 7801 30.080 -4.456 59.190 1.00 0.00 TIP3 H +ATOM 47669 H2 TIP3 7801 29.669 -3.890 60.574 1.00 0.00 TIP3 H +ATOM 47670 OH2 TIP3 7802 29.326 -3.877 62.326 1.00 0.00 TIP3 O +ATOM 47671 H1 TIP3 7802 28.389 -3.622 62.525 1.00 0.00 TIP3 H +ATOM 47672 H2 TIP3 7802 29.598 -4.293 63.153 1.00 0.00 TIP3 H +ATOM 47673 OH2 TIP3 7803 30.821 -11.495 58.633 1.00 0.00 TIP3 O +ATOM 47674 H1 TIP3 7803 30.767 -11.700 57.674 1.00 0.00 TIP3 H +ATOM 47675 H2 TIP3 7803 31.683 -11.049 58.685 1.00 0.00 TIP3 H +ATOM 47676 OH2 TIP3 7804 26.296 -17.597 58.854 1.00 0.00 TIP3 O +ATOM 47677 H1 TIP3 7804 26.294 -17.579 59.837 1.00 0.00 TIP3 H +ATOM 47678 H2 TIP3 7804 26.088 -18.537 58.748 1.00 0.00 TIP3 H +ATOM 47679 OH2 TIP3 7805 22.134 -14.710 64.287 1.00 0.00 TIP3 O +ATOM 47680 H1 TIP3 7805 21.224 -15.069 64.226 1.00 0.00 TIP3 H +ATOM 47681 H2 TIP3 7805 22.550 -15.119 63.506 1.00 0.00 TIP3 H +ATOM 47682 OH2 TIP3 7806 27.883 -14.167 63.388 1.00 0.00 TIP3 O +ATOM 47683 H1 TIP3 7806 27.351 -13.424 63.018 1.00 0.00 TIP3 H +ATOM 47684 H2 TIP3 7806 28.370 -14.411 62.586 1.00 0.00 TIP3 H +ATOM 47685 OH2 TIP3 7807 23.140 -17.192 58.184 1.00 0.00 TIP3 O +ATOM 47686 H1 TIP3 7807 22.743 -17.670 58.956 1.00 0.00 TIP3 H +ATOM 47687 H2 TIP3 7807 22.354 -16.886 57.720 1.00 0.00 TIP3 H +ATOM 47688 OH2 TIP3 7808 17.829 -16.761 60.905 1.00 0.00 TIP3 O +ATOM 47689 H1 TIP3 7808 18.277 -16.336 60.152 1.00 0.00 TIP3 H +ATOM 47690 H2 TIP3 7808 17.040 -16.199 60.969 1.00 0.00 TIP3 H +ATOM 47691 OH2 TIP3 7809 19.638 -15.876 63.497 1.00 0.00 TIP3 O +ATOM 47692 H1 TIP3 7809 18.966 -15.505 64.111 1.00 0.00 TIP3 H +ATOM 47693 H2 TIP3 7809 19.879 -16.713 63.951 1.00 0.00 TIP3 H +ATOM 47694 OH2 TIP3 7810 23.207 -15.621 61.990 1.00 0.00 TIP3 O +ATOM 47695 H1 TIP3 7810 24.152 -15.499 62.262 1.00 0.00 TIP3 H +ATOM 47696 H2 TIP3 7810 22.961 -14.870 61.434 1.00 0.00 TIP3 H +ATOM 47697 OH2 TIP3 7811 21.910 -14.345 59.639 1.00 0.00 TIP3 O +ATOM 47698 H1 TIP3 7811 21.361 -14.941 59.088 1.00 0.00 TIP3 H +ATOM 47699 H2 TIP3 7811 22.769 -14.359 59.216 1.00 0.00 TIP3 H +ATOM 47700 OH2 TIP3 7812 21.078 -18.276 63.659 1.00 0.00 TIP3 O +ATOM 47701 H1 TIP3 7812 20.722 -19.170 63.714 1.00 0.00 TIP3 H +ATOM 47702 H2 TIP3 7812 21.935 -18.416 63.226 1.00 0.00 TIP3 H +ATOM 47703 OH2 TIP3 7813 25.284 -9.916 61.653 1.00 0.00 TIP3 O +ATOM 47704 H1 TIP3 7813 24.494 -10.325 61.250 1.00 0.00 TIP3 H +ATOM 47705 H2 TIP3 7813 24.982 -9.841 62.588 1.00 0.00 TIP3 H +ATOM 47706 OH2 TIP3 7814 29.103 -16.990 59.583 1.00 0.00 TIP3 O +ATOM 47707 H1 TIP3 7814 28.132 -16.994 59.676 1.00 0.00 TIP3 H +ATOM 47708 H2 TIP3 7814 29.361 -16.255 60.167 1.00 0.00 TIP3 H +ATOM 47709 OH2 TIP3 7815 29.802 -15.117 61.379 1.00 0.00 TIP3 O +ATOM 47710 H1 TIP3 7815 30.736 -15.404 61.430 1.00 0.00 TIP3 H +ATOM 47711 H2 TIP3 7815 29.846 -14.352 60.766 1.00 0.00 TIP3 H +ATOM 47712 OH2 TIP3 7816 27.321 -8.387 60.571 1.00 0.00 TIP3 O +ATOM 47713 H1 TIP3 7816 26.904 -7.568 60.912 1.00 0.00 TIP3 H +ATOM 47714 H2 TIP3 7816 26.656 -9.074 60.801 1.00 0.00 TIP3 H +ATOM 47715 OH2 TIP3 7817 34.637 -15.048 61.150 1.00 0.00 TIP3 O +ATOM 47716 H1 TIP3 7817 34.222 -15.385 60.328 1.00 0.00 TIP3 H +ATOM 47717 H2 TIP3 7817 34.773 -14.114 60.872 1.00 0.00 TIP3 H +ATOM 47718 OH2 TIP3 7818 32.908 -6.215 61.496 1.00 0.00 TIP3 O +ATOM 47719 H1 TIP3 7818 32.708 -7.077 61.881 1.00 0.00 TIP3 H +ATOM 47720 H2 TIP3 7818 33.378 -6.436 60.672 1.00 0.00 TIP3 H +ATOM 47721 OH2 TIP3 7819 18.507 -12.045 59.178 1.00 0.00 TIP3 O +ATOM 47722 H1 TIP3 7819 19.076 -11.582 59.822 1.00 0.00 TIP3 H +ATOM 47723 H2 TIP3 7819 17.616 -11.961 59.563 1.00 0.00 TIP3 H +ATOM 47724 OH2 TIP3 7820 24.181 -9.518 64.068 1.00 0.00 TIP3 O +ATOM 47725 H1 TIP3 7820 23.862 -8.611 64.258 1.00 0.00 TIP3 H +ATOM 47726 H2 TIP3 7820 23.798 -9.973 64.834 1.00 0.00 TIP3 H +ATOM 47727 OH2 TIP3 7821 22.925 -4.315 63.906 1.00 0.00 TIP3 O +ATOM 47728 H1 TIP3 7821 21.969 -4.325 63.706 1.00 0.00 TIP3 H +ATOM 47729 H2 TIP3 7821 23.154 -3.390 63.967 1.00 0.00 TIP3 H +ATOM 47730 OH2 TIP3 7822 30.495 -8.086 59.348 1.00 0.00 TIP3 O +ATOM 47731 H1 TIP3 7822 30.798 -8.619 60.116 1.00 0.00 TIP3 H +ATOM 47732 H2 TIP3 7822 29.560 -8.359 59.384 1.00 0.00 TIP3 H +ATOM 47733 OH2 TIP3 7823 34.911 -3.781 59.631 1.00 0.00 TIP3 O +ATOM 47734 H1 TIP3 7823 35.571 -3.102 59.403 1.00 0.00 TIP3 H +ATOM 47735 H2 TIP3 7823 34.177 -3.177 59.892 1.00 0.00 TIP3 H +ATOM 47736 OH2 TIP3 7824 31.265 -9.507 61.425 1.00 0.00 TIP3 O +ATOM 47737 H1 TIP3 7824 30.918 -10.065 62.142 1.00 0.00 TIP3 H +ATOM 47738 H2 TIP3 7824 32.184 -9.456 61.746 1.00 0.00 TIP3 H +ATOM 47739 OH2 TIP3 7825 24.568 -7.014 57.867 1.00 0.00 TIP3 O +ATOM 47740 H1 TIP3 7825 24.697 -7.766 57.273 1.00 0.00 TIP3 H +ATOM 47741 H2 TIP3 7825 24.143 -7.456 58.634 1.00 0.00 TIP3 H +ATOM 47742 OH2 TIP3 7826 23.311 -7.514 60.321 1.00 0.00 TIP3 O +ATOM 47743 H1 TIP3 7826 23.693 -8.008 61.057 1.00 0.00 TIP3 H +ATOM 47744 H2 TIP3 7826 23.436 -6.589 60.656 1.00 0.00 TIP3 H +ATOM 47745 OH2 TIP3 7827 19.941 -10.265 60.774 1.00 0.00 TIP3 O +ATOM 47746 H1 TIP3 7827 19.241 -9.888 61.339 1.00 0.00 TIP3 H +ATOM 47747 H2 TIP3 7827 20.419 -9.467 60.507 1.00 0.00 TIP3 H +ATOM 47748 OH2 TIP3 7828 29.750 -17.848 62.205 1.00 0.00 TIP3 O +ATOM 47749 H1 TIP3 7828 29.051 -17.808 61.504 1.00 0.00 TIP3 H +ATOM 47750 H2 TIP3 7828 29.101 -17.732 62.931 1.00 0.00 TIP3 H +ATOM 47751 OH2 TIP3 7829 26.173 -5.870 61.051 1.00 0.00 TIP3 O +ATOM 47752 H1 TIP3 7829 25.310 -5.401 61.139 1.00 0.00 TIP3 H +ATOM 47753 H2 TIP3 7829 26.625 -5.248 60.456 1.00 0.00 TIP3 H +ATOM 47754 OH2 TIP3 7830 25.534 -15.792 63.262 1.00 0.00 TIP3 O +ATOM 47755 H1 TIP3 7830 26.487 -15.816 63.085 1.00 0.00 TIP3 H +ATOM 47756 H2 TIP3 7830 25.432 -16.437 63.972 1.00 0.00 TIP3 H +ATOM 47757 OH2 TIP3 7831 26.638 -19.336 64.265 1.00 0.00 TIP3 O +ATOM 47758 H1 TIP3 7831 26.224 -18.511 64.528 1.00 0.00 TIP3 H +ATOM 47759 H2 TIP3 7831 27.148 -18.964 63.514 1.00 0.00 TIP3 H +ATOM 47760 OH2 TIP3 7832 23.551 -4.878 61.055 1.00 0.00 TIP3 O +ATOM 47761 H1 TIP3 7832 23.662 -4.074 60.501 1.00 0.00 TIP3 H +ATOM 47762 H2 TIP3 7832 23.310 -4.424 61.893 1.00 0.00 TIP3 H +ATOM 47763 OH2 TIP3 7833 22.097 -18.078 60.534 1.00 0.00 TIP3 O +ATOM 47764 H1 TIP3 7833 22.055 -17.240 61.032 1.00 0.00 TIP3 H +ATOM 47765 H2 TIP3 7833 22.956 -18.403 60.886 1.00 0.00 TIP3 H +ATOM 47766 OH2 TIP3 7834 20.430 -7.714 59.624 1.00 0.00 TIP3 O +ATOM 47767 H1 TIP3 7834 21.074 -7.117 60.038 1.00 0.00 TIP3 H +ATOM 47768 H2 TIP3 7834 21.018 -8.165 59.007 1.00 0.00 TIP3 H +ATOM 47769 OH2 TIP3 7835 18.962 -14.870 58.758 1.00 0.00 TIP3 O +ATOM 47770 H1 TIP3 7835 18.736 -13.996 59.095 1.00 0.00 TIP3 H +ATOM 47771 H2 TIP3 7835 18.086 -15.282 58.557 1.00 0.00 TIP3 H +ATOM 47772 OH2 TIP3 7836 18.420 -6.437 63.626 1.00 0.00 TIP3 O +ATOM 47773 H1 TIP3 7836 17.660 -5.850 63.594 1.00 0.00 TIP3 H +ATOM 47774 H2 TIP3 7836 19.034 -5.915 63.079 1.00 0.00 TIP3 H +ATOM 47775 OH2 TIP3 7837 26.628 -5.203 58.024 1.00 0.00 TIP3 O +ATOM 47776 H1 TIP3 7837 25.884 -5.819 58.214 1.00 0.00 TIP3 H +ATOM 47777 H2 TIP3 7837 27.309 -5.831 57.739 1.00 0.00 TIP3 H +ATOM 47778 OH2 TIP3 7838 31.142 -5.468 58.184 1.00 0.00 TIP3 O +ATOM 47779 H1 TIP3 7838 31.451 -6.255 58.666 1.00 0.00 TIP3 H +ATOM 47780 H2 TIP3 7838 31.899 -5.273 57.608 1.00 0.00 TIP3 H +ATOM 47781 OH2 TIP3 7839 22.025 -9.573 57.929 1.00 0.00 TIP3 O +ATOM 47782 H1 TIP3 7839 22.185 -10.138 58.709 1.00 0.00 TIP3 H +ATOM 47783 H2 TIP3 7839 22.899 -9.619 57.476 1.00 0.00 TIP3 H +ATOM 47784 OH2 TIP3 7840 27.501 -8.387 57.797 1.00 0.00 TIP3 O +ATOM 47785 H1 TIP3 7840 27.180 -8.345 58.712 1.00 0.00 TIP3 H +ATOM 47786 H2 TIP3 7840 27.328 -9.343 57.618 1.00 0.00 TIP3 H +ATOM 47787 OH2 TIP3 7841 23.163 -11.484 60.350 1.00 0.00 TIP3 O +ATOM 47788 H1 TIP3 7841 22.670 -12.000 61.020 1.00 0.00 TIP3 H +ATOM 47789 H2 TIP3 7841 23.645 -12.195 59.883 1.00 0.00 TIP3 H +ATOM 47790 OH2 TIP3 7842 24.441 -13.323 58.736 1.00 0.00 TIP3 O +ATOM 47791 H1 TIP3 7842 24.425 -13.653 57.835 1.00 0.00 TIP3 H +ATOM 47792 H2 TIP3 7842 25.423 -13.282 58.880 1.00 0.00 TIP3 H +ATOM 47793 OH2 TIP3 7843 33.584 -10.936 58.048 1.00 0.00 TIP3 O +ATOM 47794 H1 TIP3 7843 33.403 -11.300 57.169 1.00 0.00 TIP3 H +ATOM 47795 H2 TIP3 7843 33.693 -9.973 57.861 1.00 0.00 TIP3 H +ATOM 47796 OH2 TIP3 7844 24.365 -2.936 59.085 1.00 0.00 TIP3 O +ATOM 47797 H1 TIP3 7844 25.011 -2.671 59.769 1.00 0.00 TIP3 H +ATOM 47798 H2 TIP3 7844 23.989 -2.059 58.977 1.00 0.00 TIP3 H +ATOM 47799 OH2 TIP3 7845 17.690 -8.019 59.165 1.00 0.00 TIP3 O +ATOM 47800 H1 TIP3 7845 18.648 -7.905 59.395 1.00 0.00 TIP3 H +ATOM 47801 H2 TIP3 7845 17.768 -8.665 58.428 1.00 0.00 TIP3 H +ATOM 47802 OH2 TIP3 7846 16.515 -2.600 64.159 1.00 0.00 TIP3 O +ATOM 47803 H1 TIP3 7846 15.785 -3.041 63.662 1.00 0.00 TIP3 H +ATOM 47804 H2 TIP3 7846 16.692 -3.282 64.806 1.00 0.00 TIP3 H +ATOM 47805 OH2 TIP3 7847 34.099 -9.904 62.046 1.00 0.00 TIP3 O +ATOM 47806 H1 TIP3 7847 35.017 -9.587 62.147 1.00 0.00 TIP3 H +ATOM 47807 H2 TIP3 7847 34.143 -10.700 62.605 1.00 0.00 TIP3 H +ATOM 47808 OH2 TIP3 7848 34.781 -12.151 63.569 1.00 0.00 TIP3 O +ATOM 47809 H1 TIP3 7848 33.980 -12.543 63.977 1.00 0.00 TIP3 H +ATOM 47810 H2 TIP3 7848 35.178 -11.744 64.369 1.00 0.00 TIP3 H +ATOM 47811 OH2 TIP3 7849 34.864 -12.111 60.287 1.00 0.00 TIP3 O +ATOM 47812 H1 TIP3 7849 34.253 -11.862 59.562 1.00 0.00 TIP3 H +ATOM 47813 H2 TIP3 7849 34.729 -11.377 60.902 1.00 0.00 TIP3 H +ATOM 47814 OH2 TIP3 7850 32.749 -14.751 58.792 1.00 0.00 TIP3 O +ATOM 47815 H1 TIP3 7850 33.301 -14.245 58.188 1.00 0.00 TIP3 H +ATOM 47816 H2 TIP3 7850 33.036 -15.653 58.510 1.00 0.00 TIP3 H +ATOM 47817 OH2 TIP3 7851 32.476 -13.305 64.266 1.00 0.00 TIP3 O +ATOM 47818 H1 TIP3 7851 32.360 -14.267 64.305 1.00 0.00 TIP3 H +ATOM 47819 H2 TIP3 7851 32.075 -12.994 65.120 1.00 0.00 TIP3 H +ATOM 47820 OH2 TIP3 7852 32.166 -17.448 57.974 1.00 0.00 TIP3 O +ATOM 47821 H1 TIP3 7852 32.934 -17.796 58.456 1.00 0.00 TIP3 H +ATOM 47822 H2 TIP3 7852 31.430 -18.037 58.166 1.00 0.00 TIP3 H +ATOM 47823 OH2 TIP3 7853 32.294 -15.863 62.726 1.00 0.00 TIP3 O +ATOM 47824 H1 TIP3 7853 32.440 -16.839 62.751 1.00 0.00 TIP3 H +ATOM 47825 H2 TIP3 7853 33.151 -15.597 62.338 1.00 0.00 TIP3 H +ATOM 47826 OH2 TIP3 7854 32.773 -18.761 62.881 1.00 0.00 TIP3 O +ATOM 47827 H1 TIP3 7854 32.902 -19.249 63.697 1.00 0.00 TIP3 H +ATOM 47828 H2 TIP3 7854 32.007 -19.254 62.503 1.00 0.00 TIP3 H +ATOM 47829 OH2 TIP3 7855 34.566 -18.719 59.711 1.00 0.00 TIP3 O +ATOM 47830 H1 TIP3 7855 34.829 -19.297 58.968 1.00 0.00 TIP3 H +ATOM 47831 H2 TIP3 7855 35.059 -17.904 59.465 1.00 0.00 TIP3 H +ATOM 47832 OH2 TIP3 7856 16.784 -18.607 62.586 1.00 0.00 TIP3 O +ATOM 47833 H1 TIP3 7856 15.853 -18.417 62.432 1.00 0.00 TIP3 H +ATOM 47834 H2 TIP3 7856 17.209 -18.051 61.899 1.00 0.00 TIP3 H +ATOM 47835 OH2 TIP3 7857 31.763 -3.115 64.318 1.00 0.00 TIP3 O +ATOM 47836 H1 TIP3 7857 32.392 -3.727 63.907 1.00 0.00 TIP3 H +ATOM 47837 H2 TIP3 7857 32.039 -3.045 65.246 1.00 0.00 TIP3 H +ATOM 47838 OH2 TIP3 7858 18.044 -20.582 60.563 1.00 0.00 TIP3 O +ATOM 47839 H1 TIP3 7858 18.542 -19.918 60.041 1.00 0.00 TIP3 H +ATOM 47840 H2 TIP3 7858 17.491 -19.984 61.098 1.00 0.00 TIP3 H +ATOM 47841 OH2 TIP3 7859 23.760 -20.289 64.409 1.00 0.00 TIP3 O +ATOM 47842 H1 TIP3 7859 24.716 -20.100 64.469 1.00 0.00 TIP3 H +ATOM 47843 H2 TIP3 7859 23.446 -20.557 65.259 1.00 0.00 TIP3 H +ATOM 47844 OH2 TIP3 7860 30.802 -20.345 61.973 1.00 0.00 TIP3 O +ATOM 47845 H1 TIP3 7860 30.078 -19.727 61.771 1.00 0.00 TIP3 H +ATOM 47846 H2 TIP3 7860 30.317 -21.184 62.129 1.00 0.00 TIP3 H +ATOM 47847 OH2 TIP3 7861 18.012 -4.637 61.527 1.00 0.00 TIP3 O +ATOM 47848 H1 TIP3 7861 17.304 -4.655 60.862 1.00 0.00 TIP3 H +ATOM 47849 H2 TIP3 7861 18.001 -3.706 61.750 1.00 0.00 TIP3 H +ATOM 47850 OH2 TIP3 7862 19.887 -18.787 59.085 1.00 0.00 TIP3 O +ATOM 47851 H1 TIP3 7862 20.435 -19.277 58.465 1.00 0.00 TIP3 H +ATOM 47852 H2 TIP3 7862 20.546 -18.352 59.659 1.00 0.00 TIP3 H +ATOM 47853 OH2 TIP3 7863 24.238 -18.529 61.866 1.00 0.00 TIP3 O +ATOM 47854 H1 TIP3 7863 25.050 -19.038 62.032 1.00 0.00 TIP3 H +ATOM 47855 H2 TIP3 7863 24.701 -17.663 61.795 1.00 0.00 TIP3 H +ATOM 47856 OH2 TIP3 7864 26.909 -3.377 59.972 1.00 0.00 TIP3 O +ATOM 47857 H1 TIP3 7864 27.781 -3.100 59.645 1.00 0.00 TIP3 H +ATOM 47858 H2 TIP3 7864 26.563 -3.778 59.142 1.00 0.00 TIP3 H +ATOM 47859 OH2 TIP3 7865 33.620 -3.926 62.587 1.00 0.00 TIP3 O +ATOM 47860 H1 TIP3 7865 33.382 -4.657 61.979 1.00 0.00 TIP3 H +ATOM 47861 H2 TIP3 7865 33.445 -3.129 62.031 1.00 0.00 TIP3 H +ATOM 47862 OH2 TIP3 7866 19.810 -3.561 58.537 1.00 0.00 TIP3 O +ATOM 47863 H1 TIP3 7866 19.470 -3.552 59.440 1.00 0.00 TIP3 H +ATOM 47864 H2 TIP3 7866 20.539 -4.208 58.637 1.00 0.00 TIP3 H +ATOM 47865 OH2 TIP3 7867 35.846 -14.498 63.841 1.00 0.00 TIP3 O +ATOM 47866 H1 TIP3 7867 35.738 -13.545 63.633 1.00 0.00 TIP3 H +ATOM 47867 H2 TIP3 7867 35.521 -14.865 63.006 1.00 0.00 TIP3 H +ATOM 47868 OH2 TIP3 7868 36.716 -8.819 62.095 1.00 0.00 TIP3 O +ATOM 47869 H1 TIP3 7868 36.436 -8.436 61.246 1.00 0.00 TIP3 H +ATOM 47870 H2 TIP3 7868 36.837 -7.997 62.623 1.00 0.00 TIP3 H +ATOM 47871 OH2 TIP3 7869 39.328 -11.890 62.847 1.00 0.00 TIP3 O +ATOM 47872 H1 TIP3 7869 39.693 -11.294 62.171 1.00 0.00 TIP3 H +ATOM 47873 H2 TIP3 7869 39.283 -12.723 62.377 1.00 0.00 TIP3 H +ATOM 47874 OH2 TIP3 7870 39.128 -4.735 63.789 1.00 0.00 TIP3 O +ATOM 47875 H1 TIP3 7870 39.389 -4.761 64.719 1.00 0.00 TIP3 H +ATOM 47876 H2 TIP3 7870 38.203 -4.536 63.997 1.00 0.00 TIP3 H +ATOM 47877 OH2 TIP3 7871 36.749 -16.813 60.715 1.00 0.00 TIP3 O +ATOM 47878 H1 TIP3 7871 37.114 -16.261 60.000 1.00 0.00 TIP3 H +ATOM 47879 H2 TIP3 7871 36.000 -16.236 60.968 1.00 0.00 TIP3 H +ATOM 47880 OH2 TIP3 7872 38.395 -15.801 63.672 1.00 0.00 TIP3 O +ATOM 47881 H1 TIP3 7872 37.560 -15.547 64.093 1.00 0.00 TIP3 H +ATOM 47882 H2 TIP3 7872 38.666 -16.623 64.118 1.00 0.00 TIP3 H +ATOM 47883 OH2 TIP3 7873 -40.338 -18.222 64.174 1.00 0.00 TIP3 O +ATOM 47884 H1 TIP3 7873 -40.642 -19.132 64.020 1.00 0.00 TIP3 H +ATOM 47885 H2 TIP3 7873 -39.504 -18.297 63.700 1.00 0.00 TIP3 H +ATOM 47886 OH2 TIP3 7874 37.385 -12.173 59.279 1.00 0.00 TIP3 O +ATOM 47887 H1 TIP3 7874 37.945 -11.555 59.796 1.00 0.00 TIP3 H +ATOM 47888 H2 TIP3 7874 36.472 -11.932 59.553 1.00 0.00 TIP3 H +ATOM 47889 OH2 TIP3 7875 38.721 -10.236 60.732 1.00 0.00 TIP3 O +ATOM 47890 H1 TIP3 7875 38.114 -9.900 61.412 1.00 0.00 TIP3 H +ATOM 47891 H2 TIP3 7875 39.252 -9.443 60.584 1.00 0.00 TIP3 H +ATOM 47892 OH2 TIP3 7876 39.108 -7.638 59.693 1.00 0.00 TIP3 O +ATOM 47893 H1 TIP3 7876 39.777 -7.037 60.041 1.00 0.00 TIP3 H +ATOM 47894 H2 TIP3 7876 39.731 -8.122 59.125 1.00 0.00 TIP3 H +ATOM 47895 OH2 TIP3 7877 37.627 -14.974 58.802 1.00 0.00 TIP3 O +ATOM 47896 H1 TIP3 7877 37.569 -14.028 59.026 1.00 0.00 TIP3 H +ATOM 47897 H2 TIP3 7877 36.727 -15.237 58.493 1.00 0.00 TIP3 H +ATOM 47898 OH2 TIP3 7878 37.155 -6.444 63.595 1.00 0.00 TIP3 O +ATOM 47899 H1 TIP3 7878 36.458 -5.788 63.584 1.00 0.00 TIP3 H +ATOM 47900 H2 TIP3 7878 37.852 -5.989 63.094 1.00 0.00 TIP3 H +ATOM 47901 OH2 TIP3 7879 36.505 -7.949 59.156 1.00 0.00 TIP3 O +ATOM 47902 H1 TIP3 7879 37.455 -7.888 59.406 1.00 0.00 TIP3 H +ATOM 47903 H2 TIP3 7879 36.554 -8.618 58.438 1.00 0.00 TIP3 H +ATOM 47904 OH2 TIP3 7880 35.381 -2.635 64.154 1.00 0.00 TIP3 O +ATOM 47905 H1 TIP3 7880 34.627 -3.051 63.679 1.00 0.00 TIP3 H +ATOM 47906 H2 TIP3 7880 35.566 -3.288 64.832 1.00 0.00 TIP3 H +ATOM 47907 OH2 TIP3 7881 35.736 -18.447 62.664 1.00 0.00 TIP3 O +ATOM 47908 H1 TIP3 7881 34.791 -18.446 62.468 1.00 0.00 TIP3 H +ATOM 47909 H2 TIP3 7881 36.111 -18.027 61.873 1.00 0.00 TIP3 H +ATOM 47910 OH2 TIP3 7882 36.895 -20.592 60.582 1.00 0.00 TIP3 O +ATOM 47911 H1 TIP3 7882 37.409 -19.910 60.097 1.00 0.00 TIP3 H +ATOM 47912 H2 TIP3 7882 36.293 -19.986 61.054 1.00 0.00 TIP3 H +ATOM 47913 OH2 TIP3 7883 36.897 -4.572 61.513 1.00 0.00 TIP3 O +ATOM 47914 H1 TIP3 7883 36.170 -4.734 60.880 1.00 0.00 TIP3 H +ATOM 47915 H2 TIP3 7883 36.656 -3.666 61.739 1.00 0.00 TIP3 H +ATOM 47916 OH2 TIP3 7884 38.819 -18.731 59.097 1.00 0.00 TIP3 O +ATOM 47917 H1 TIP3 7884 39.354 -19.221 58.475 1.00 0.00 TIP3 H +ATOM 47918 H2 TIP3 7884 39.449 -18.290 59.688 1.00 0.00 TIP3 H +ATOM 47919 OH2 TIP3 7885 38.487 -3.828 58.542 1.00 0.00 TIP3 O +ATOM 47920 H1 TIP3 7885 38.349 -3.300 59.326 1.00 0.00 TIP3 H +ATOM 47921 H2 TIP3 7885 39.423 -4.066 58.581 1.00 0.00 TIP3 H +ATOM 47922 OH2 TIP3 7886 -39.424 4.544 63.752 1.00 0.00 TIP3 O +ATOM 47923 H1 TIP3 7886 -39.757 5.443 63.568 1.00 0.00 TIP3 H +ATOM 47924 H2 TIP3 7886 -40.071 3.980 63.298 1.00 0.00 TIP3 H +ATOM 47925 OH2 TIP3 7887 -26.823 1.847 64.288 1.00 0.00 TIP3 O +ATOM 47926 H1 TIP3 7887 -26.474 1.708 65.191 1.00 0.00 TIP3 H +ATOM 47927 H2 TIP3 7887 -26.313 2.606 64.006 1.00 0.00 TIP3 H +ATOM 47928 OH2 TIP3 7888 -28.024 10.349 63.229 1.00 0.00 TIP3 O +ATOM 47929 H1 TIP3 7888 -28.695 9.908 62.698 1.00 0.00 TIP3 H +ATOM 47930 H2 TIP3 7888 -28.553 11.086 63.606 1.00 0.00 TIP3 H +ATOM 47931 OH2 TIP3 7889 -38.603 10.120 62.101 1.00 0.00 TIP3 O +ATOM 47932 H1 TIP3 7889 -39.007 10.331 61.256 1.00 0.00 TIP3 H +ATOM 47933 H2 TIP3 7889 -38.707 10.988 62.532 1.00 0.00 TIP3 H +ATOM 47934 OH2 TIP3 7890 -25.361 11.118 63.820 1.00 0.00 TIP3 O +ATOM 47935 H1 TIP3 7890 -26.104 10.713 63.336 1.00 0.00 TIP3 H +ATOM 47936 H2 TIP3 7890 -25.627 10.948 64.744 1.00 0.00 TIP3 H +ATOM 47937 OH2 TIP3 7891 -29.541 6.881 62.203 1.00 0.00 TIP3 O +ATOM 47938 H1 TIP3 7891 -30.161 7.591 61.925 1.00 0.00 TIP3 H +ATOM 47939 H2 TIP3 7891 -28.816 7.015 61.578 1.00 0.00 TIP3 H +ATOM 47940 OH2 TIP3 7892 -29.435 5.459 59.184 1.00 0.00 TIP3 O +ATOM 47941 H1 TIP3 7892 -28.784 5.473 59.896 1.00 0.00 TIP3 H +ATOM 47942 H2 TIP3 7892 -29.147 4.696 58.663 1.00 0.00 TIP3 H +ATOM 47943 OH2 TIP3 7893 -26.128 7.076 63.089 1.00 0.00 TIP3 O +ATOM 47944 H1 TIP3 7893 -26.907 7.364 63.615 1.00 0.00 TIP3 H +ATOM 47945 H2 TIP3 7893 -25.675 6.352 63.571 1.00 0.00 TIP3 H +ATOM 47946 OH2 TIP3 7894 -27.170 6.344 60.769 1.00 0.00 TIP3 O +ATOM 47947 H1 TIP3 7894 -26.754 6.647 61.611 1.00 0.00 TIP3 H +ATOM 47948 H2 TIP3 7894 -26.868 7.024 60.116 1.00 0.00 TIP3 H +ATOM 47949 OH2 TIP3 7895 -29.066 12.871 63.651 1.00 0.00 TIP3 O +ATOM 47950 H1 TIP3 7895 -28.574 13.237 64.387 1.00 0.00 TIP3 H +ATOM 47951 H2 TIP3 7895 -29.868 13.432 63.617 1.00 0.00 TIP3 H +ATOM 47952 OH2 TIP3 7896 -23.499 -2.005 60.584 1.00 0.00 TIP3 O +ATOM 47953 H1 TIP3 7896 -24.392 -1.900 60.987 1.00 0.00 TIP3 H +ATOM 47954 H2 TIP3 7896 -23.328 -1.077 60.343 1.00 0.00 TIP3 H +ATOM 47955 OH2 TIP3 7897 -35.417 6.758 62.392 1.00 0.00 TIP3 O +ATOM 47956 H1 TIP3 7897 -35.911 7.564 62.148 1.00 0.00 TIP3 H +ATOM 47957 H2 TIP3 7897 -36.119 6.136 62.645 1.00 0.00 TIP3 H +ATOM 47958 OH2 TIP3 7898 -22.349 12.358 59.055 1.00 0.00 TIP3 O +ATOM 47959 H1 TIP3 7898 -22.162 13.304 59.138 1.00 0.00 TIP3 H +ATOM 47960 H2 TIP3 7898 -21.442 12.004 59.074 1.00 0.00 TIP3 H +ATOM 47961 OH2 TIP3 7899 -29.707 15.589 62.559 1.00 0.00 TIP3 O +ATOM 47962 H1 TIP3 7899 -29.922 15.524 61.600 1.00 0.00 TIP3 H +ATOM 47963 H2 TIP3 7899 -29.433 16.506 62.691 1.00 0.00 TIP3 H +ATOM 47964 OH2 TIP3 7900 -36.257 14.150 63.795 1.00 0.00 TIP3 O +ATOM 47965 H1 TIP3 7900 -36.101 14.282 64.741 1.00 0.00 TIP3 H +ATOM 47966 H2 TIP3 7900 -37.132 14.552 63.875 1.00 0.00 TIP3 H +ATOM 47967 OH2 TIP3 7901 -27.024 15.121 59.669 1.00 0.00 TIP3 O +ATOM 47968 H1 TIP3 7901 -26.520 14.397 59.228 1.00 0.00 TIP3 H +ATOM 47969 H2 TIP3 7901 -26.914 14.892 60.612 1.00 0.00 TIP3 H +ATOM 47970 OH2 TIP3 7902 -27.151 15.036 62.386 1.00 0.00 TIP3 O +ATOM 47971 H1 TIP3 7902 -28.125 15.085 62.504 1.00 0.00 TIP3 H +ATOM 47972 H2 TIP3 7902 -26.946 14.358 63.041 1.00 0.00 TIP3 H +ATOM 47973 OH2 TIP3 7903 -25.650 7.318 58.651 1.00 0.00 TIP3 O +ATOM 47974 H1 TIP3 7903 -25.813 7.310 57.676 1.00 0.00 TIP3 H +ATOM 47975 H2 TIP3 7903 -24.880 7.919 58.635 1.00 0.00 TIP3 H +ATOM 47976 OH2 TIP3 7904 -30.130 1.304 59.111 1.00 0.00 TIP3 O +ATOM 47977 H1 TIP3 7904 -30.477 1.197 60.011 1.00 0.00 TIP3 H +ATOM 47978 H2 TIP3 7904 -30.449 0.444 58.776 1.00 0.00 TIP3 H +ATOM 47979 OH2 TIP3 7905 -34.447 4.247 64.279 1.00 0.00 TIP3 O +ATOM 47980 H1 TIP3 7905 -35.335 3.822 64.295 1.00 0.00 TIP3 H +ATOM 47981 H2 TIP3 7905 -34.020 3.708 63.587 1.00 0.00 TIP3 H +ATOM 47982 OH2 TIP3 7906 -28.780 4.660 63.412 1.00 0.00 TIP3 O +ATOM 47983 H1 TIP3 7906 -29.259 5.417 62.996 1.00 0.00 TIP3 H +ATOM 47984 H2 TIP3 7906 -28.172 4.407 62.717 1.00 0.00 TIP3 H +ATOM 47985 OH2 TIP3 7907 -33.362 1.613 58.202 1.00 0.00 TIP3 O +ATOM 47986 H1 TIP3 7907 -33.837 1.202 58.960 1.00 0.00 TIP3 H +ATOM 47987 H2 TIP3 7907 -34.089 2.002 57.702 1.00 0.00 TIP3 H +ATOM 47988 OH2 TIP3 7908 -38.780 2.179 60.828 1.00 0.00 TIP3 O +ATOM 47989 H1 TIP3 7908 -38.259 2.612 60.128 1.00 0.00 TIP3 H +ATOM 47990 H2 TIP3 7908 -39.513 2.774 60.993 1.00 0.00 TIP3 H +ATOM 47991 OH2 TIP3 7909 -36.778 3.074 63.937 1.00 0.00 TIP3 O +ATOM 47992 H1 TIP3 7909 -37.715 3.302 64.044 1.00 0.00 TIP3 H +ATOM 47993 H2 TIP3 7909 -36.758 2.099 64.026 1.00 0.00 TIP3 H +ATOM 47994 OH2 TIP3 7910 -33.350 3.230 62.127 1.00 0.00 TIP3 O +ATOM 47995 H1 TIP3 7910 -32.378 3.294 62.268 1.00 0.00 TIP3 H +ATOM 47996 H2 TIP3 7910 -33.559 3.828 61.423 1.00 0.00 TIP3 H +ATOM 47997 OH2 TIP3 7911 -34.963 3.507 59.435 1.00 0.00 TIP3 O +ATOM 47998 H1 TIP3 7911 -35.576 3.677 58.689 1.00 0.00 TIP3 H +ATOM 47999 H2 TIP3 7911 -34.148 3.799 59.003 1.00 0.00 TIP3 H +ATOM 48000 OH2 TIP3 7912 -35.496 0.510 63.838 1.00 0.00 TIP3 O +ATOM 48001 H1 TIP3 7912 -35.917 -0.351 63.651 1.00 0.00 TIP3 H +ATOM 48002 H2 TIP3 7912 -34.723 0.423 63.268 1.00 0.00 TIP3 H +ATOM 48003 OH2 TIP3 7913 -31.227 8.948 61.731 1.00 0.00 TIP3 O +ATOM 48004 H1 TIP3 7913 -32.023 8.630 61.249 1.00 0.00 TIP3 H +ATOM 48005 H2 TIP3 7913 -31.565 9.054 62.646 1.00 0.00 TIP3 H +ATOM 48006 OH2 TIP3 7914 -27.500 1.777 59.724 1.00 0.00 TIP3 O +ATOM 48007 H1 TIP3 7914 -28.472 1.869 59.596 1.00 0.00 TIP3 H +ATOM 48008 H2 TIP3 7914 -27.231 2.585 60.208 1.00 0.00 TIP3 H +ATOM 48009 OH2 TIP3 7915 -26.760 3.659 61.321 1.00 0.00 TIP3 O +ATOM 48010 H1 TIP3 7915 -25.952 3.481 61.862 1.00 0.00 TIP3 H +ATOM 48011 H2 TIP3 7915 -26.743 4.609 61.164 1.00 0.00 TIP3 H +ATOM 48012 OH2 TIP3 7916 -29.248 10.434 60.626 1.00 0.00 TIP3 O +ATOM 48013 H1 TIP3 7916 -29.591 11.282 60.988 1.00 0.00 TIP3 H +ATOM 48014 H2 TIP3 7916 -29.962 9.786 60.790 1.00 0.00 TIP3 H +ATOM 48015 OH2 TIP3 7917 -21.902 3.802 61.150 1.00 0.00 TIP3 O +ATOM 48016 H1 TIP3 7917 -22.429 3.592 60.356 1.00 0.00 TIP3 H +ATOM 48017 H2 TIP3 7917 -21.761 4.763 60.965 1.00 0.00 TIP3 H +ATOM 48018 OH2 TIP3 7918 -23.485 12.616 61.493 1.00 0.00 TIP3 O +ATOM 48019 H1 TIP3 7918 -23.950 11.852 61.863 1.00 0.00 TIP3 H +ATOM 48020 H2 TIP3 7918 -23.320 12.339 60.578 1.00 0.00 TIP3 H +ATOM 48021 OH2 TIP3 7919 -38.064 6.657 59.299 1.00 0.00 TIP3 O +ATOM 48022 H1 TIP3 7919 -37.514 7.341 59.722 1.00 0.00 TIP3 H +ATOM 48023 H2 TIP3 7919 -38.949 6.934 59.563 1.00 0.00 TIP3 H +ATOM 48024 OH2 TIP3 7920 -32.500 9.309 64.028 1.00 0.00 TIP3 O +ATOM 48025 H1 TIP3 7920 -32.655 10.252 64.254 1.00 0.00 TIP3 H +ATOM 48026 H2 TIP3 7920 -32.663 8.880 64.886 1.00 0.00 TIP3 H +ATOM 48027 OH2 TIP3 7921 -33.668 14.616 63.659 1.00 0.00 TIP3 O +ATOM 48028 H1 TIP3 7921 -34.640 14.488 63.765 1.00 0.00 TIP3 H +ATOM 48029 H2 TIP3 7921 -33.465 15.351 64.235 1.00 0.00 TIP3 H +ATOM 48030 OH2 TIP3 7922 -26.075 10.734 59.273 1.00 0.00 TIP3 O +ATOM 48031 H1 TIP3 7922 -25.800 10.349 60.126 1.00 0.00 TIP3 H +ATOM 48032 H2 TIP3 7922 -27.034 10.584 59.384 1.00 0.00 TIP3 H +ATOM 48033 OH2 TIP3 7923 -21.638 15.040 59.442 1.00 0.00 TIP3 O +ATOM 48034 H1 TIP3 7923 -20.968 15.703 59.182 1.00 0.00 TIP3 H +ATOM 48035 H2 TIP3 7923 -22.429 15.617 59.540 1.00 0.00 TIP3 H +ATOM 48036 OH2 TIP3 7924 -25.291 9.271 61.478 1.00 0.00 TIP3 O +ATOM 48037 H1 TIP3 7924 -25.628 8.650 62.142 1.00 0.00 TIP3 H +ATOM 48038 H2 TIP3 7924 -24.386 9.436 61.798 1.00 0.00 TIP3 H +ATOM 48039 OH2 TIP3 7925 -32.008 11.841 57.864 1.00 0.00 TIP3 O +ATOM 48040 H1 TIP3 7925 -31.820 11.090 57.270 1.00 0.00 TIP3 H +ATOM 48041 H2 TIP3 7925 -32.452 11.360 58.592 1.00 0.00 TIP3 H +ATOM 48042 OH2 TIP3 7926 -33.239 11.278 60.340 1.00 0.00 TIP3 O +ATOM 48043 H1 TIP3 7926 -32.825 10.860 61.096 1.00 0.00 TIP3 H +ATOM 48044 H2 TIP3 7926 -33.152 12.221 60.598 1.00 0.00 TIP3 H +ATOM 48045 OH2 TIP3 7927 -36.616 8.637 60.884 1.00 0.00 TIP3 O +ATOM 48046 H1 TIP3 7927 -37.417 9.002 61.313 1.00 0.00 TIP3 H +ATOM 48047 H2 TIP3 7927 -36.241 9.420 60.437 1.00 0.00 TIP3 H +ATOM 48048 OH2 TIP3 7928 -28.121 0.849 62.195 1.00 0.00 TIP3 O +ATOM 48049 H1 TIP3 7928 -27.817 1.222 61.349 1.00 0.00 TIP3 H +ATOM 48050 H2 TIP3 7928 -27.540 1.294 62.848 1.00 0.00 TIP3 H +ATOM 48051 OH2 TIP3 7929 -30.398 13.008 61.079 1.00 0.00 TIP3 O +ATOM 48052 H1 TIP3 7929 -31.278 13.441 61.075 1.00 0.00 TIP3 H +ATOM 48053 H2 TIP3 7929 -29.877 13.523 60.451 1.00 0.00 TIP3 H +ATOM 48054 OH2 TIP3 7930 -30.888 2.707 63.042 1.00 0.00 TIP3 O +ATOM 48055 H1 TIP3 7930 -30.008 3.111 63.160 1.00 0.00 TIP3 H +ATOM 48056 H2 TIP3 7930 -31.104 2.435 63.950 1.00 0.00 TIP3 H +ATOM 48057 OH2 TIP3 7931 -30.059 -0.326 63.875 1.00 0.00 TIP3 O +ATOM 48058 H1 TIP3 7931 -30.270 0.383 64.488 1.00 0.00 TIP3 H +ATOM 48059 H2 TIP3 7931 -29.245 0.057 63.486 1.00 0.00 TIP3 H +ATOM 48060 OH2 TIP3 7932 -32.943 13.981 61.100 1.00 0.00 TIP3 O +ATOM 48061 H1 TIP3 7932 -33.003 14.731 60.471 1.00 0.00 TIP3 H +ATOM 48062 H2 TIP3 7932 -33.337 14.368 61.909 1.00 0.00 TIP3 H +ATOM 48063 OH2 TIP3 7933 -34.326 0.744 60.578 1.00 0.00 TIP3 O +ATOM 48064 H1 TIP3 7933 -34.458 1.590 61.030 1.00 0.00 TIP3 H +ATOM 48065 H2 TIP3 7933 -33.433 0.489 60.883 1.00 0.00 TIP3 H +ATOM 48066 OH2 TIP3 7934 -36.104 11.137 59.644 1.00 0.00 TIP3 O +ATOM 48067 H1 TIP3 7934 -35.448 11.751 60.002 1.00 0.00 TIP3 H +ATOM 48068 H2 TIP3 7934 -35.575 10.731 58.932 1.00 0.00 TIP3 H +ATOM 48069 OH2 TIP3 7935 -37.780 3.920 58.848 1.00 0.00 TIP3 O +ATOM 48070 H1 TIP3 7935 -37.887 4.858 59.062 1.00 0.00 TIP3 H +ATOM 48071 H2 TIP3 7935 -38.657 3.651 58.546 1.00 0.00 TIP3 H +ATOM 48072 OH2 TIP3 7936 -38.136 12.375 63.573 1.00 0.00 TIP3 O +ATOM 48073 H1 TIP3 7936 -38.910 12.952 63.633 1.00 0.00 TIP3 H +ATOM 48074 H2 TIP3 7936 -37.539 13.019 63.125 1.00 0.00 TIP3 H +ATOM 48075 OH2 TIP3 7937 -29.963 13.661 58.009 1.00 0.00 TIP3 O +ATOM 48076 H1 TIP3 7937 -30.651 12.981 58.188 1.00 0.00 TIP3 H +ATOM 48077 H2 TIP3 7937 -29.244 13.060 57.727 1.00 0.00 TIP3 H +ATOM 48078 OH2 TIP3 7938 -25.320 13.470 58.309 1.00 0.00 TIP3 O +ATOM 48079 H1 TIP3 7938 -25.180 12.579 58.676 1.00 0.00 TIP3 H +ATOM 48080 H2 TIP3 7938 -24.694 13.503 57.568 1.00 0.00 TIP3 H +ATOM 48081 OH2 TIP3 7939 -34.605 9.309 57.992 1.00 0.00 TIP3 O +ATOM 48082 H1 TIP3 7939 -34.373 8.607 58.604 1.00 0.00 TIP3 H +ATOM 48083 H2 TIP3 7939 -33.814 9.278 57.408 1.00 0.00 TIP3 H +ATOM 48084 OH2 TIP3 7940 -29.244 10.547 57.948 1.00 0.00 TIP3 O +ATOM 48085 H1 TIP3 7940 -29.399 10.442 58.892 1.00 0.00 TIP3 H +ATOM 48086 H2 TIP3 7940 -29.246 9.611 57.624 1.00 0.00 TIP3 H +ATOM 48087 OH2 TIP3 7941 -33.230 7.787 60.508 1.00 0.00 TIP3 O +ATOM 48088 H1 TIP3 7941 -33.672 7.260 61.194 1.00 0.00 TIP3 H +ATOM 48089 H2 TIP3 7941 -32.792 7.180 59.866 1.00 0.00 TIP3 H +ATOM 48090 OH2 TIP3 7942 -32.246 5.630 58.613 1.00 0.00 TIP3 O +ATOM 48091 H1 TIP3 7942 -32.361 5.535 57.637 1.00 0.00 TIP3 H +ATOM 48092 H2 TIP3 7942 -31.263 5.611 58.670 1.00 0.00 TIP3 H +ATOM 48093 OH2 TIP3 7943 -23.024 7.897 58.009 1.00 0.00 TIP3 O +ATOM 48094 H1 TIP3 7943 -23.133 7.557 57.097 1.00 0.00 TIP3 H +ATOM 48095 H2 TIP3 7943 -22.887 8.864 57.856 1.00 0.00 TIP3 H +ATOM 48096 OH2 TIP3 7944 -32.409 16.344 59.794 1.00 0.00 TIP3 O +ATOM 48097 H1 TIP3 7944 -31.443 16.286 59.703 1.00 0.00 TIP3 H +ATOM 48098 H2 TIP3 7944 -32.586 16.795 58.946 1.00 0.00 TIP3 H +ATOM 48099 OH2 TIP3 7945 -38.642 10.899 59.130 1.00 0.00 TIP3 O +ATOM 48100 H1 TIP3 7945 -37.679 10.971 59.329 1.00 0.00 TIP3 H +ATOM 48101 H2 TIP3 7945 -38.656 10.216 58.427 1.00 0.00 TIP3 H +ATOM 48102 OH2 TIP3 7946 40.330 16.438 64.008 1.00 0.00 TIP3 O +ATOM 48103 H1 TIP3 7946 39.545 15.975 63.693 1.00 0.00 TIP3 H +ATOM 48104 H2 TIP3 7946 40.529 15.868 64.748 1.00 0.00 TIP3 H +ATOM 48105 OH2 TIP3 7947 -22.439 8.851 62.032 1.00 0.00 TIP3 O +ATOM 48106 H1 TIP3 7947 -21.558 9.252 62.147 1.00 0.00 TIP3 H +ATOM 48107 H2 TIP3 7947 -22.373 8.102 62.647 1.00 0.00 TIP3 H +ATOM 48108 OH2 TIP3 7948 -21.928 6.794 63.685 1.00 0.00 TIP3 O +ATOM 48109 H1 TIP3 7948 -22.628 6.250 64.103 1.00 0.00 TIP3 H +ATOM 48110 H2 TIP3 7948 -21.369 7.047 64.449 1.00 0.00 TIP3 H +ATOM 48111 OH2 TIP3 7949 -21.793 6.684 60.313 1.00 0.00 TIP3 O +ATOM 48112 H1 TIP3 7949 -22.308 7.032 59.554 1.00 0.00 TIP3 H +ATOM 48113 H2 TIP3 7949 -21.794 7.464 60.894 1.00 0.00 TIP3 H +ATOM 48114 OH2 TIP3 7950 -23.399 3.943 58.731 1.00 0.00 TIP3 O +ATOM 48115 H1 TIP3 7950 -23.179 4.565 58.019 1.00 0.00 TIP3 H +ATOM 48116 H2 TIP3 7950 -23.533 3.094 58.244 1.00 0.00 TIP3 H +ATOM 48117 OH2 TIP3 7951 -24.362 5.445 64.307 1.00 0.00 TIP3 O +ATOM 48118 H1 TIP3 7951 -24.449 4.471 64.357 1.00 0.00 TIP3 H +ATOM 48119 H2 TIP3 7951 -24.581 5.674 65.234 1.00 0.00 TIP3 H +ATOM 48120 OH2 TIP3 7952 -24.195 1.492 57.940 1.00 0.00 TIP3 O +ATOM 48121 H1 TIP3 7952 -23.630 0.959 58.535 1.00 0.00 TIP3 H +ATOM 48122 H2 TIP3 7952 -25.031 1.000 58.004 1.00 0.00 TIP3 H +ATOM 48123 OH2 TIP3 7953 -24.581 3.049 62.799 1.00 0.00 TIP3 O +ATOM 48124 H1 TIP3 7953 -24.337 2.121 63.046 1.00 0.00 TIP3 H +ATOM 48125 H2 TIP3 7953 -23.696 3.350 62.549 1.00 0.00 TIP3 H +ATOM 48126 OH2 TIP3 7954 -23.811 0.098 62.817 1.00 0.00 TIP3 O +ATOM 48127 H1 TIP3 7954 -23.675 -0.207 63.735 1.00 0.00 TIP3 H +ATOM 48128 H2 TIP3 7954 -24.560 -0.459 62.527 1.00 0.00 TIP3 H +ATOM 48129 OH2 TIP3 7955 -22.460 0.313 59.543 1.00 0.00 TIP3 O +ATOM 48130 H1 TIP3 7955 -22.051 -0.392 58.998 1.00 0.00 TIP3 H +ATOM 48131 H2 TIP3 7955 -21.854 1.063 59.607 1.00 0.00 TIP3 H +ATOM 48132 OH2 TIP3 7956 -39.963 0.061 61.767 1.00 0.00 TIP3 O +ATOM 48133 H1 TIP3 7956 -40.519 0.488 62.436 1.00 0.00 TIP3 H +ATOM 48134 H2 TIP3 7956 -39.271 0.761 61.622 1.00 0.00 TIP3 H +ATOM 48135 OH2 TIP3 7957 -24.809 15.867 64.418 1.00 0.00 TIP3 O +ATOM 48136 H1 TIP3 7957 -24.377 15.111 63.964 1.00 0.00 TIP3 H +ATOM 48137 H2 TIP3 7957 -24.554 15.753 65.338 1.00 0.00 TIP3 H +ATOM 48138 OH2 TIP3 7958 -38.763 -1.759 60.383 1.00 0.00 TIP3 O +ATOM 48139 H1 TIP3 7958 -38.141 -1.200 59.877 1.00 0.00 TIP3 H +ATOM 48140 H2 TIP3 7958 -38.936 -1.156 61.141 1.00 0.00 TIP3 H +ATOM 48141 OH2 TIP3 7959 -32.776 -1.405 64.429 1.00 0.00 TIP3 O +ATOM 48142 H1 TIP3 7959 -31.820 -1.286 64.533 1.00 0.00 TIP3 H +ATOM 48143 H2 TIP3 7959 -33.168 -1.736 65.231 1.00 0.00 TIP3 H +ATOM 48144 OH2 TIP3 7960 -25.796 -1.499 61.889 1.00 0.00 TIP3 O +ATOM 48145 H1 TIP3 7960 -26.565 -0.922 61.801 1.00 0.00 TIP3 H +ATOM 48146 H2 TIP3 7960 -26.205 -2.334 62.211 1.00 0.00 TIP3 H +ATOM 48147 OH2 TIP3 7961 -38.629 14.249 61.584 1.00 0.00 TIP3 O +ATOM 48148 H1 TIP3 7961 -39.226 14.237 60.835 1.00 0.00 TIP3 H +ATOM 48149 H2 TIP3 7961 -38.576 15.208 61.712 1.00 0.00 TIP3 H +ATOM 48150 OH2 TIP3 7962 -36.622 0.361 58.954 1.00 0.00 TIP3 O +ATOM 48151 H1 TIP3 7962 -36.230 -0.413 58.521 1.00 0.00 TIP3 H +ATOM 48152 H2 TIP3 7962 -36.013 0.459 59.694 1.00 0.00 TIP3 H +ATOM 48153 OH2 TIP3 7963 -31.726 0.489 61.488 1.00 0.00 TIP3 O +ATOM 48154 H1 TIP3 7963 -31.383 -0.104 62.179 1.00 0.00 TIP3 H +ATOM 48155 H2 TIP3 7963 -31.579 1.356 61.913 1.00 0.00 TIP3 H +ATOM 48156 OH2 TIP3 7964 -29.744 15.615 59.837 1.00 0.00 TIP3 O +ATOM 48157 H1 TIP3 7964 -28.786 15.699 59.649 1.00 0.00 TIP3 H +ATOM 48158 H2 TIP3 7964 -29.945 14.994 59.099 1.00 0.00 TIP3 H +ATOM 48159 OH2 TIP3 7965 -23.201 14.798 62.784 1.00 0.00 TIP3 O +ATOM 48160 H1 TIP3 7965 -23.357 14.071 62.130 1.00 0.00 TIP3 H +ATOM 48161 H2 TIP3 7965 -23.553 15.577 62.313 1.00 0.00 TIP3 H +ATOM 48162 OH2 TIP3 7966 -36.856 15.170 58.469 1.00 0.00 TIP3 O +ATOM 48163 H1 TIP3 7966 -37.091 15.482 59.358 1.00 0.00 TIP3 H +ATOM 48164 H2 TIP3 7966 -36.022 14.697 58.656 1.00 0.00 TIP3 H +ATOM 48165 OH2 TIP3 7967 -20.727 4.482 63.820 1.00 0.00 TIP3 O +ATOM 48166 H1 TIP3 7967 -20.932 5.397 63.567 1.00 0.00 TIP3 H +ATOM 48167 H2 TIP3 7967 -21.096 3.971 63.098 1.00 0.00 TIP3 H +ATOM 48168 OH2 TIP3 7968 -7.994 1.851 64.316 1.00 0.00 TIP3 O +ATOM 48169 H1 TIP3 7968 -7.625 1.679 65.206 1.00 0.00 TIP3 H +ATOM 48170 H2 TIP3 7968 -7.435 2.570 64.009 1.00 0.00 TIP3 H +ATOM 48171 OH2 TIP3 7969 -9.149 10.319 63.395 1.00 0.00 TIP3 O +ATOM 48172 H1 TIP3 7969 -9.727 9.955 62.676 1.00 0.00 TIP3 H +ATOM 48173 H2 TIP3 7969 -9.673 11.144 63.602 1.00 0.00 TIP3 H +ATOM 48174 OH2 TIP3 7970 -19.845 10.001 62.064 1.00 0.00 TIP3 O +ATOM 48175 H1 TIP3 7970 -20.095 10.392 61.208 1.00 0.00 TIP3 H +ATOM 48176 H2 TIP3 7970 -19.789 10.823 62.606 1.00 0.00 TIP3 H +ATOM 48177 OH2 TIP3 7971 -6.541 11.020 63.709 1.00 0.00 TIP3 O +ATOM 48178 H1 TIP3 7971 -7.411 10.661 63.444 1.00 0.00 TIP3 H +ATOM 48179 H2 TIP3 7971 -6.706 11.029 64.692 1.00 0.00 TIP3 H +ATOM 48180 OH2 TIP3 7972 -10.672 6.903 62.226 1.00 0.00 TIP3 O +ATOM 48181 H1 TIP3 7972 -11.326 7.500 61.819 1.00 0.00 TIP3 H +ATOM 48182 H2 TIP3 7972 -9.963 6.945 61.559 1.00 0.00 TIP3 H +ATOM 48183 OH2 TIP3 7973 -10.642 5.549 59.200 1.00 0.00 TIP3 O +ATOM 48184 H1 TIP3 7973 -9.916 5.504 59.844 1.00 0.00 TIP3 H +ATOM 48185 H2 TIP3 7973 -10.340 4.791 58.685 1.00 0.00 TIP3 H +ATOM 48186 OH2 TIP3 7974 -7.656 6.864 63.242 1.00 0.00 TIP3 O +ATOM 48187 H1 TIP3 7974 -8.310 7.225 63.869 1.00 0.00 TIP3 H +ATOM 48188 H2 TIP3 7974 -7.179 6.127 63.682 1.00 0.00 TIP3 H +ATOM 48189 OH2 TIP3 7975 -8.414 6.416 60.714 1.00 0.00 TIP3 O +ATOM 48190 H1 TIP3 7975 -7.886 6.419 61.528 1.00 0.00 TIP3 H +ATOM 48191 H2 TIP3 7975 -7.855 6.762 59.976 1.00 0.00 TIP3 H +ATOM 48192 OH2 TIP3 7976 -10.107 12.706 63.659 1.00 0.00 TIP3 O +ATOM 48193 H1 TIP3 7976 -9.655 13.265 64.305 1.00 0.00 TIP3 H +ATOM 48194 H2 TIP3 7976 -10.924 13.268 63.489 1.00 0.00 TIP3 H +ATOM 48195 OH2 TIP3 7977 -4.606 -2.019 60.650 1.00 0.00 TIP3 O +ATOM 48196 H1 TIP3 7977 -5.528 -1.894 60.974 1.00 0.00 TIP3 H +ATOM 48197 H2 TIP3 7977 -4.410 -1.125 60.316 1.00 0.00 TIP3 H +ATOM 48198 OH2 TIP3 7978 -16.576 6.832 62.590 1.00 0.00 TIP3 O +ATOM 48199 H1 TIP3 7978 -17.013 7.563 62.128 1.00 0.00 TIP3 H +ATOM 48200 H2 TIP3 7978 -17.199 6.101 62.507 1.00 0.00 TIP3 H +ATOM 48201 OH2 TIP3 7979 -3.518 12.401 59.068 1.00 0.00 TIP3 O +ATOM 48202 H1 TIP3 7979 -3.285 13.342 59.182 1.00 0.00 TIP3 H +ATOM 48203 H2 TIP3 7979 -2.611 12.033 59.058 1.00 0.00 TIP3 H +ATOM 48204 OH2 TIP3 7980 -10.926 16.006 62.688 1.00 0.00 TIP3 O +ATOM 48205 H1 TIP3 7980 -11.329 15.798 61.820 1.00 0.00 TIP3 H +ATOM 48206 H2 TIP3 7980 -11.166 16.934 62.810 1.00 0.00 TIP3 H +ATOM 48207 OH2 TIP3 7981 -17.541 14.201 63.780 1.00 0.00 TIP3 O +ATOM 48208 H1 TIP3 7981 -17.244 14.250 64.701 1.00 0.00 TIP3 H +ATOM 48209 H2 TIP3 7981 -18.450 14.438 63.983 1.00 0.00 TIP3 H +ATOM 48210 OH2 TIP3 7982 -8.067 15.175 59.654 1.00 0.00 TIP3 O +ATOM 48211 H1 TIP3 7982 -7.674 14.395 59.210 1.00 0.00 TIP3 H +ATOM 48212 H2 TIP3 7982 -8.120 14.940 60.601 1.00 0.00 TIP3 H +ATOM 48213 OH2 TIP3 7983 -8.395 14.957 62.340 1.00 0.00 TIP3 O +ATOM 48214 H1 TIP3 7983 -9.340 15.186 62.529 1.00 0.00 TIP3 H +ATOM 48215 H2 TIP3 7983 -8.181 14.440 63.128 1.00 0.00 TIP3 H +ATOM 48216 OH2 TIP3 7984 -6.840 7.397 58.737 1.00 0.00 TIP3 O +ATOM 48217 H1 TIP3 7984 -6.998 7.159 57.782 1.00 0.00 TIP3 H +ATOM 48218 H2 TIP3 7984 -5.953 7.778 58.612 1.00 0.00 TIP3 H +ATOM 48219 OH2 TIP3 7985 -11.356 1.269 59.099 1.00 0.00 TIP3 O +ATOM 48220 H1 TIP3 7985 -11.610 1.225 60.037 1.00 0.00 TIP3 H +ATOM 48221 H2 TIP3 7985 -11.632 0.384 58.817 1.00 0.00 TIP3 H +ATOM 48222 OH2 TIP3 7986 -15.580 4.153 64.286 1.00 0.00 TIP3 O +ATOM 48223 H1 TIP3 7986 -16.490 3.806 64.212 1.00 0.00 TIP3 H +ATOM 48224 H2 TIP3 7986 -15.170 3.747 63.504 1.00 0.00 TIP3 H +ATOM 48225 OH2 TIP3 7987 -10.022 4.603 63.351 1.00 0.00 TIP3 O +ATOM 48226 H1 TIP3 7987 -10.423 5.412 62.951 1.00 0.00 TIP3 H +ATOM 48227 H2 TIP3 7987 -9.321 4.423 62.706 1.00 0.00 TIP3 H +ATOM 48228 OH2 TIP3 7988 -14.551 1.512 58.165 1.00 0.00 TIP3 O +ATOM 48229 H1 TIP3 7988 -14.998 1.258 59.000 1.00 0.00 TIP3 H +ATOM 48230 H2 TIP3 7988 -15.182 2.123 57.748 1.00 0.00 TIP3 H +ATOM 48231 OH2 TIP3 7989 -19.947 2.072 60.668 1.00 0.00 TIP3 O +ATOM 48232 H1 TIP3 7989 -19.377 2.757 60.252 1.00 0.00 TIP3 H +ATOM 48233 H2 TIP3 7989 -20.598 2.686 61.076 1.00 0.00 TIP3 H +ATOM 48234 OH2 TIP3 7990 -17.982 3.040 63.671 1.00 0.00 TIP3 O +ATOM 48235 H1 TIP3 7990 -18.800 3.338 64.119 1.00 0.00 TIP3 H +ATOM 48236 H2 TIP3 7990 -17.844 2.133 64.017 1.00 0.00 TIP3 H +ATOM 48237 OH2 TIP3 7991 -14.495 3.214 62.031 1.00 0.00 TIP3 O +ATOM 48238 H1 TIP3 7991 -13.544 3.366 62.201 1.00 0.00 TIP3 H +ATOM 48239 H2 TIP3 7991 -14.778 3.934 61.430 1.00 0.00 TIP3 H +ATOM 48240 OH2 TIP3 7992 -15.773 4.456 59.675 1.00 0.00 TIP3 O +ATOM 48241 H1 TIP3 7992 -16.328 4.025 59.002 1.00 0.00 TIP3 H +ATOM 48242 H2 TIP3 7992 -14.981 4.626 59.151 1.00 0.00 TIP3 H +ATOM 48243 OH2 TIP3 7993 -16.740 0.543 63.693 1.00 0.00 TIP3 O +ATOM 48244 H1 TIP3 7993 -16.971 -0.385 63.751 1.00 0.00 TIP3 H +ATOM 48245 H2 TIP3 7993 -15.837 0.501 63.347 1.00 0.00 TIP3 H +ATOM 48246 OH2 TIP3 7994 -12.484 8.909 61.534 1.00 0.00 TIP3 O +ATOM 48247 H1 TIP3 7994 -13.297 8.447 61.267 1.00 0.00 TIP3 H +ATOM 48248 H2 TIP3 7994 -12.680 9.038 62.497 1.00 0.00 TIP3 H +ATOM 48249 OH2 TIP3 7995 -8.664 1.733 59.839 1.00 0.00 TIP3 O +ATOM 48250 H1 TIP3 7995 -9.576 1.930 59.556 1.00 0.00 TIP3 H +ATOM 48251 H2 TIP3 7995 -8.304 2.623 60.061 1.00 0.00 TIP3 H +ATOM 48252 OH2 TIP3 7996 -7.927 3.790 61.446 1.00 0.00 TIP3 O +ATOM 48253 H1 TIP3 7996 -7.030 3.510 61.726 1.00 0.00 TIP3 H +ATOM 48254 H2 TIP3 7996 -7.763 4.477 60.783 1.00 0.00 TIP3 H +ATOM 48255 OH2 TIP3 7997 -10.093 10.019 61.043 1.00 0.00 TIP3 O +ATOM 48256 H1 TIP3 7997 -10.413 10.939 60.846 1.00 0.00 TIP3 H +ATOM 48257 H2 TIP3 7997 -10.977 9.623 60.874 1.00 0.00 TIP3 H +ATOM 48258 OH2 TIP3 7998 -3.039 3.859 61.171 1.00 0.00 TIP3 O +ATOM 48259 H1 TIP3 7998 -3.530 3.524 60.395 1.00 0.00 TIP3 H +ATOM 48260 H2 TIP3 7998 -2.908 4.783 60.882 1.00 0.00 TIP3 H +ATOM 48261 OH2 TIP3 7999 -4.633 12.629 61.535 1.00 0.00 TIP3 O +ATOM 48262 H1 TIP3 7999 -4.737 11.780 61.970 1.00 0.00 TIP3 H +ATOM 48263 H2 TIP3 7999 -4.225 12.453 60.665 1.00 0.00 TIP3 H +ATOM 48264 OH2 TIP3 8000 -19.242 6.677 59.265 1.00 0.00 TIP3 O +ATOM 48265 H1 TIP3 8000 -18.662 7.247 59.799 1.00 0.00 TIP3 H +ATOM 48266 H2 TIP3 8000 -20.129 6.948 59.556 1.00 0.00 TIP3 H +ATOM 48267 OH2 TIP3 8001 -13.613 9.165 63.810 1.00 0.00 TIP3 O +ATOM 48268 H1 TIP3 8001 -13.808 10.133 63.982 1.00 0.00 TIP3 H +ATOM 48269 H2 TIP3 8001 -14.107 8.770 64.537 1.00 0.00 TIP3 H +ATOM 48270 OH2 TIP3 8002 -15.146 14.998 63.183 1.00 0.00 TIP3 O +ATOM 48271 H1 TIP3 8002 -15.893 14.529 63.601 1.00 0.00 TIP3 H +ATOM 48272 H2 TIP3 8002 -14.533 15.051 63.951 1.00 0.00 TIP3 H +ATOM 48273 OH2 TIP3 8003 -7.334 10.647 59.192 1.00 0.00 TIP3 O +ATOM 48274 H1 TIP3 8003 -7.086 10.006 59.891 1.00 0.00 TIP3 H +ATOM 48275 H2 TIP3 8003 -8.299 10.491 59.215 1.00 0.00 TIP3 H +ATOM 48276 OH2 TIP3 8004 -2.827 15.055 59.615 1.00 0.00 TIP3 O +ATOM 48277 H1 TIP3 8004 -2.115 15.709 59.476 1.00 0.00 TIP3 H +ATOM 48278 H2 TIP3 8004 -3.522 15.696 59.888 1.00 0.00 TIP3 H +ATOM 48279 OH2 TIP3 8005 -6.505 9.406 61.401 1.00 0.00 TIP3 O +ATOM 48280 H1 TIP3 8005 -7.032 8.845 61.991 1.00 0.00 TIP3 H +ATOM 48281 H2 TIP3 8005 -5.604 9.483 61.754 1.00 0.00 TIP3 H +ATOM 48282 OH2 TIP3 8006 -13.505 11.836 57.586 1.00 0.00 TIP3 O +ATOM 48283 H1 TIP3 8006 -12.852 11.224 57.227 1.00 0.00 TIP3 H +ATOM 48284 H2 TIP3 8006 -13.412 11.747 58.553 1.00 0.00 TIP3 H +ATOM 48285 OH2 TIP3 8007 -14.393 11.335 60.361 1.00 0.00 TIP3 O +ATOM 48286 H1 TIP3 8007 -14.074 10.930 61.173 1.00 0.00 TIP3 H +ATOM 48287 H2 TIP3 8007 -14.303 12.292 60.636 1.00 0.00 TIP3 H +ATOM 48288 OH2 TIP3 8008 -17.758 8.611 60.831 1.00 0.00 TIP3 O +ATOM 48289 H1 TIP3 8008 -18.506 8.972 61.355 1.00 0.00 TIP3 H +ATOM 48290 H2 TIP3 8008 -17.348 9.433 60.504 1.00 0.00 TIP3 H +ATOM 48291 OH2 TIP3 8009 -9.238 0.836 62.249 1.00 0.00 TIP3 O +ATOM 48292 H1 TIP3 8009 -8.995 1.256 61.397 1.00 0.00 TIP3 H +ATOM 48293 H2 TIP3 8009 -8.678 1.328 62.891 1.00 0.00 TIP3 H +ATOM 48294 OH2 TIP3 8010 -11.796 13.578 61.948 1.00 0.00 TIP3 O +ATOM 48295 H1 TIP3 8010 -12.600 13.603 61.384 1.00 0.00 TIP3 H +ATOM 48296 H2 TIP3 8010 -11.146 13.463 61.234 1.00 0.00 TIP3 H +ATOM 48297 OH2 TIP3 8011 -12.013 2.584 63.023 1.00 0.00 TIP3 O +ATOM 48298 H1 TIP3 8011 -11.208 3.142 63.084 1.00 0.00 TIP3 H +ATOM 48299 H2 TIP3 8011 -12.259 2.461 63.952 1.00 0.00 TIP3 H +ATOM 48300 OH2 TIP3 8012 -11.186 -0.356 63.900 1.00 0.00 TIP3 O +ATOM 48301 H1 TIP3 8012 -11.431 0.361 64.500 1.00 0.00 TIP3 H +ATOM 48302 H2 TIP3 8012 -10.413 0.085 63.472 1.00 0.00 TIP3 H +ATOM 48303 OH2 TIP3 8013 -14.220 13.963 60.960 1.00 0.00 TIP3 O +ATOM 48304 H1 TIP3 8013 -14.079 14.811 60.484 1.00 0.00 TIP3 H +ATOM 48305 H2 TIP3 8013 -14.470 14.374 61.832 1.00 0.00 TIP3 H +ATOM 48306 OH2 TIP3 8014 -15.491 0.753 60.610 1.00 0.00 TIP3 O +ATOM 48307 H1 TIP3 8014 -15.562 1.630 61.038 1.00 0.00 TIP3 H +ATOM 48308 H2 TIP3 8014 -14.583 0.522 60.893 1.00 0.00 TIP3 H +ATOM 48309 OH2 TIP3 8015 -17.276 11.153 59.654 1.00 0.00 TIP3 O +ATOM 48310 H1 TIP3 8015 -16.601 11.757 60.017 1.00 0.00 TIP3 H +ATOM 48311 H2 TIP3 8015 -16.786 10.743 58.918 1.00 0.00 TIP3 H +ATOM 48312 OH2 TIP3 8016 -19.006 3.810 58.884 1.00 0.00 TIP3 O +ATOM 48313 H1 TIP3 8016 -18.891 4.761 59.080 1.00 0.00 TIP3 H +ATOM 48314 H2 TIP3 8016 -19.868 3.781 58.470 1.00 0.00 TIP3 H +ATOM 48315 OH2 TIP3 8017 -19.343 12.339 63.600 1.00 0.00 TIP3 O +ATOM 48316 H1 TIP3 8017 -20.044 12.994 63.613 1.00 0.00 TIP3 H +ATOM 48317 H2 TIP3 8017 -18.641 12.885 63.176 1.00 0.00 TIP3 H +ATOM 48318 OH2 TIP3 8018 -11.165 13.925 57.402 1.00 0.00 TIP3 O +ATOM 48319 H1 TIP3 8018 -11.748 13.352 57.949 1.00 0.00 TIP3 H +ATOM 48320 H2 TIP3 8018 -10.398 13.356 57.588 1.00 0.00 TIP3 H +ATOM 48321 OH2 TIP3 8019 -6.572 13.371 58.250 1.00 0.00 TIP3 O +ATOM 48322 H1 TIP3 8019 -6.228 12.543 58.593 1.00 0.00 TIP3 H +ATOM 48323 H2 TIP3 8019 -5.883 13.625 57.610 1.00 0.00 TIP3 H +ATOM 48324 OH2 TIP3 8020 -16.017 9.178 57.915 1.00 0.00 TIP3 O +ATOM 48325 H1 TIP3 8020 -15.974 8.400 58.497 1.00 0.00 TIP3 H +ATOM 48326 H2 TIP3 8020 -15.371 9.024 57.207 1.00 0.00 TIP3 H +ATOM 48327 OH2 TIP3 8021 -10.132 10.312 57.626 1.00 0.00 TIP3 O +ATOM 48328 H1 TIP3 8021 -10.506 10.639 58.477 1.00 0.00 TIP3 H +ATOM 48329 H2 TIP3 8021 -10.375 9.356 57.638 1.00 0.00 TIP3 H +ATOM 48330 OH2 TIP3 8022 -14.482 7.379 60.399 1.00 0.00 TIP3 O +ATOM 48331 H1 TIP3 8022 -15.032 6.879 61.036 1.00 0.00 TIP3 H +ATOM 48332 H2 TIP3 8022 -14.159 6.642 59.827 1.00 0.00 TIP3 H +ATOM 48333 OH2 TIP3 8023 -13.403 5.657 58.619 1.00 0.00 TIP3 O +ATOM 48334 H1 TIP3 8023 -13.558 5.514 57.667 1.00 0.00 TIP3 H +ATOM 48335 H2 TIP3 8023 -12.423 5.578 58.704 1.00 0.00 TIP3 H +ATOM 48336 OH2 TIP3 8024 -4.129 7.891 58.077 1.00 0.00 TIP3 O +ATOM 48337 H1 TIP3 8024 -4.277 7.521 57.185 1.00 0.00 TIP3 H +ATOM 48338 H2 TIP3 8024 -3.983 8.847 57.857 1.00 0.00 TIP3 H +ATOM 48339 OH2 TIP3 8025 -13.616 16.276 59.693 1.00 0.00 TIP3 O +ATOM 48340 H1 TIP3 8025 -12.646 16.280 59.782 1.00 0.00 TIP3 H +ATOM 48341 H2 TIP3 8025 -13.712 16.886 58.950 1.00 0.00 TIP3 H +ATOM 48342 OH2 TIP3 8026 -20.033 10.856 59.211 1.00 0.00 TIP3 O +ATOM 48343 H1 TIP3 8026 -19.066 10.957 59.371 1.00 0.00 TIP3 H +ATOM 48344 H2 TIP3 8026 -20.022 10.229 58.451 1.00 0.00 TIP3 H +ATOM 48345 OH2 TIP3 8027 -21.289 16.163 64.183 1.00 0.00 TIP3 O +ATOM 48346 H1 TIP3 8027 -22.099 15.673 63.941 1.00 0.00 TIP3 H +ATOM 48347 H2 TIP3 8027 -20.954 15.623 64.901 1.00 0.00 TIP3 H +ATOM 48348 OH2 TIP3 8028 -3.505 8.906 62.056 1.00 0.00 TIP3 O +ATOM 48349 H1 TIP3 8028 -2.623 9.334 62.108 1.00 0.00 TIP3 H +ATOM 48350 H2 TIP3 8028 -3.280 8.125 62.594 1.00 0.00 TIP3 H +ATOM 48351 OH2 TIP3 8029 -3.135 6.823 63.702 1.00 0.00 TIP3 O +ATOM 48352 H1 TIP3 8029 -3.686 6.139 64.144 1.00 0.00 TIP3 H +ATOM 48353 H2 TIP3 8029 -2.442 6.987 64.391 1.00 0.00 TIP3 H +ATOM 48354 OH2 TIP3 8030 -2.978 6.685 60.356 1.00 0.00 TIP3 O +ATOM 48355 H1 TIP3 8030 -3.457 6.970 59.539 1.00 0.00 TIP3 H +ATOM 48356 H2 TIP3 8030 -2.870 7.529 60.814 1.00 0.00 TIP3 H +ATOM 48357 OH2 TIP3 8031 -4.495 3.962 58.794 1.00 0.00 TIP3 O +ATOM 48358 H1 TIP3 8031 -4.438 4.583 58.057 1.00 0.00 TIP3 H +ATOM 48359 H2 TIP3 8031 -4.725 3.125 58.328 1.00 0.00 TIP3 H +ATOM 48360 OH2 TIP3 8032 -5.566 5.541 64.258 1.00 0.00 TIP3 O +ATOM 48361 H1 TIP3 8032 -5.582 4.545 64.286 1.00 0.00 TIP3 H +ATOM 48362 H2 TIP3 8032 -5.738 5.629 65.227 1.00 0.00 TIP3 H +ATOM 48363 OH2 TIP3 8033 -5.253 1.422 57.883 1.00 0.00 TIP3 O +ATOM 48364 H1 TIP3 8033 -4.701 1.001 58.578 1.00 0.00 TIP3 H +ATOM 48365 H2 TIP3 8033 -6.136 1.034 58.013 1.00 0.00 TIP3 H +ATOM 48366 OH2 TIP3 8034 -5.698 3.088 62.786 1.00 0.00 TIP3 O +ATOM 48367 H1 TIP3 8034 -5.495 2.158 63.064 1.00 0.00 TIP3 H +ATOM 48368 H2 TIP3 8034 -4.825 3.312 62.440 1.00 0.00 TIP3 H +ATOM 48369 OH2 TIP3 8035 -4.917 0.017 62.734 1.00 0.00 TIP3 O +ATOM 48370 H1 TIP3 8035 -4.857 -0.097 63.705 1.00 0.00 TIP3 H +ATOM 48371 H2 TIP3 8035 -5.721 -0.491 62.539 1.00 0.00 TIP3 H +ATOM 48372 OH2 TIP3 8036 -3.263 0.341 59.450 1.00 0.00 TIP3 O +ATOM 48373 H1 TIP3 8036 -2.833 -0.443 59.077 1.00 0.00 TIP3 H +ATOM 48374 H2 TIP3 8036 -2.499 0.897 59.666 1.00 0.00 TIP3 H +ATOM 48375 OH2 TIP3 8037 -20.915 0.101 62.283 1.00 0.00 TIP3 O +ATOM 48376 H1 TIP3 8037 -21.784 0.404 62.609 1.00 0.00 TIP3 H +ATOM 48377 H2 TIP3 8037 -20.496 0.927 62.010 1.00 0.00 TIP3 H +ATOM 48378 OH2 TIP3 8038 -5.965 15.689 64.367 1.00 0.00 TIP3 O +ATOM 48379 H1 TIP3 8038 -5.326 15.118 63.909 1.00 0.00 TIP3 H +ATOM 48380 H2 TIP3 8038 -5.655 15.747 65.275 1.00 0.00 TIP3 H +ATOM 48381 OH2 TIP3 8039 -19.534 -1.909 60.669 1.00 0.00 TIP3 O +ATOM 48382 H1 TIP3 8039 -18.890 -1.284 60.320 1.00 0.00 TIP3 H +ATOM 48383 H2 TIP3 8039 -20.117 -1.353 61.254 1.00 0.00 TIP3 H +ATOM 48384 OH2 TIP3 8040 -13.962 -1.437 64.422 1.00 0.00 TIP3 O +ATOM 48385 H1 TIP3 8040 -13.014 -1.228 64.512 1.00 0.00 TIP3 H +ATOM 48386 H2 TIP3 8040 -14.307 -1.675 65.274 1.00 0.00 TIP3 H +ATOM 48387 OH2 TIP3 8041 -6.967 -1.488 61.881 1.00 0.00 TIP3 O +ATOM 48388 H1 TIP3 8041 -7.743 -0.917 61.800 1.00 0.00 TIP3 H +ATOM 48389 H2 TIP3 8041 -7.353 -2.330 62.212 1.00 0.00 TIP3 H +ATOM 48390 OH2 TIP3 8042 -19.774 14.190 61.628 1.00 0.00 TIP3 O +ATOM 48391 H1 TIP3 8042 -20.223 14.082 60.774 1.00 0.00 TIP3 H +ATOM 48392 H2 TIP3 8042 -19.438 15.092 61.624 1.00 0.00 TIP3 H +ATOM 48393 OH2 TIP3 8043 -17.558 0.300 58.944 1.00 0.00 TIP3 O +ATOM 48394 H1 TIP3 8043 -17.104 -0.414 58.462 1.00 0.00 TIP3 H +ATOM 48395 H2 TIP3 8043 -16.919 0.532 59.650 1.00 0.00 TIP3 H +ATOM 48396 OH2 TIP3 8044 -12.838 0.420 61.481 1.00 0.00 TIP3 O +ATOM 48397 H1 TIP3 8044 -12.499 -0.114 62.219 1.00 0.00 TIP3 H +ATOM 48398 H2 TIP3 8044 -12.739 1.313 61.878 1.00 0.00 TIP3 H +ATOM 48399 OH2 TIP3 8045 -10.861 15.632 59.853 1.00 0.00 TIP3 O +ATOM 48400 H1 TIP3 8045 -9.923 15.722 59.637 1.00 0.00 TIP3 H +ATOM 48401 H2 TIP3 8045 -11.121 14.974 59.187 1.00 0.00 TIP3 H +ATOM 48402 OH2 TIP3 8046 -4.126 14.970 62.624 1.00 0.00 TIP3 O +ATOM 48403 H1 TIP3 8046 -4.273 14.230 61.997 1.00 0.00 TIP3 H +ATOM 48404 H2 TIP3 8046 -4.267 15.764 62.053 1.00 0.00 TIP3 H +ATOM 48405 OH2 TIP3 8047 -18.044 15.173 58.482 1.00 0.00 TIP3 O +ATOM 48406 H1 TIP3 8047 -18.189 15.492 59.381 1.00 0.00 TIP3 H +ATOM 48407 H2 TIP3 8047 -17.209 14.663 58.595 1.00 0.00 TIP3 H +ATOM 48408 OH2 TIP3 8048 -1.666 4.651 63.605 1.00 0.00 TIP3 O +ATOM 48409 H1 TIP3 8048 -2.163 5.453 63.488 1.00 0.00 TIP3 H +ATOM 48410 H2 TIP3 8048 -2.178 3.946 63.179 1.00 0.00 TIP3 H +ATOM 48411 OH2 TIP3 8049 10.981 1.832 64.323 1.00 0.00 TIP3 O +ATOM 48412 H1 TIP3 8049 11.348 1.759 65.219 1.00 0.00 TIP3 H +ATOM 48413 H2 TIP3 8049 11.431 2.599 63.959 1.00 0.00 TIP3 H +ATOM 48414 OH2 TIP3 8050 9.691 10.358 63.223 1.00 0.00 TIP3 O +ATOM 48415 H1 TIP3 8050 9.028 9.873 62.718 1.00 0.00 TIP3 H +ATOM 48416 H2 TIP3 8050 9.144 11.075 63.622 1.00 0.00 TIP3 H +ATOM 48417 OH2 TIP3 8051 -1.026 10.029 62.079 1.00 0.00 TIP3 O +ATOM 48418 H1 TIP3 8051 -1.198 10.442 61.216 1.00 0.00 TIP3 H +ATOM 48419 H2 TIP3 8051 -0.906 10.850 62.613 1.00 0.00 TIP3 H +ATOM 48420 OH2 TIP3 8052 12.350 11.144 63.784 1.00 0.00 TIP3 O +ATOM 48421 H1 TIP3 8052 11.622 10.695 63.327 1.00 0.00 TIP3 H +ATOM 48422 H2 TIP3 8052 12.121 10.956 64.714 1.00 0.00 TIP3 H +ATOM 48423 OH2 TIP3 8053 8.187 6.893 62.226 1.00 0.00 TIP3 O +ATOM 48424 H1 TIP3 8053 7.521 7.520 61.878 1.00 0.00 TIP3 H +ATOM 48425 H2 TIP3 8053 8.901 6.990 61.575 1.00 0.00 TIP3 H +ATOM 48426 OH2 TIP3 8054 8.217 5.337 59.190 1.00 0.00 TIP3 O +ATOM 48427 H1 TIP3 8054 8.901 5.540 59.858 1.00 0.00 TIP3 H +ATOM 48428 H2 TIP3 8054 8.750 4.832 58.571 1.00 0.00 TIP3 H +ATOM 48429 OH2 TIP3 8055 11.583 7.099 63.076 1.00 0.00 TIP3 O +ATOM 48430 H1 TIP3 8055 10.784 7.343 63.588 1.00 0.00 TIP3 H +ATOM 48431 H2 TIP3 8055 12.044 6.370 63.537 1.00 0.00 TIP3 H +ATOM 48432 OH2 TIP3 8056 10.490 6.334 60.718 1.00 0.00 TIP3 O +ATOM 48433 H1 TIP3 8056 11.041 6.509 61.510 1.00 0.00 TIP3 H +ATOM 48434 H2 TIP3 8056 10.990 6.821 60.019 1.00 0.00 TIP3 H +ATOM 48435 OH2 TIP3 8057 8.645 12.871 63.643 1.00 0.00 TIP3 O +ATOM 48436 H1 TIP3 8057 9.115 13.245 64.388 1.00 0.00 TIP3 H +ATOM 48437 H2 TIP3 8057 7.839 13.431 63.610 1.00 0.00 TIP3 H +ATOM 48438 OH2 TIP3 8058 14.262 -2.013 60.668 1.00 0.00 TIP3 O +ATOM 48439 H1 TIP3 8058 13.324 -1.911 60.954 1.00 0.00 TIP3 H +ATOM 48440 H2 TIP3 8058 14.446 -1.138 60.278 1.00 0.00 TIP3 H +ATOM 48441 OH2 TIP3 8059 2.259 6.687 62.489 1.00 0.00 TIP3 O +ATOM 48442 H1 TIP3 8059 1.891 7.531 62.176 1.00 0.00 TIP3 H +ATOM 48443 H2 TIP3 8059 1.501 6.107 62.496 1.00 0.00 TIP3 H +ATOM 48444 OH2 TIP3 8060 15.314 12.414 59.023 1.00 0.00 TIP3 O +ATOM 48445 H1 TIP3 8060 15.555 13.339 59.190 1.00 0.00 TIP3 H +ATOM 48446 H2 TIP3 8060 16.208 12.008 59.082 1.00 0.00 TIP3 H +ATOM 48447 OH2 TIP3 8061 7.698 15.892 62.652 1.00 0.00 TIP3 O +ATOM 48448 H1 TIP3 8061 7.520 15.826 61.699 1.00 0.00 TIP3 H +ATOM 48449 H2 TIP3 8061 7.649 16.850 62.824 1.00 0.00 TIP3 H +ATOM 48450 OH2 TIP3 8062 1.471 14.262 63.827 1.00 0.00 TIP3 O +ATOM 48451 H1 TIP3 8062 1.620 14.280 64.787 1.00 0.00 TIP3 H +ATOM 48452 H2 TIP3 8062 0.528 14.449 63.914 1.00 0.00 TIP3 H +ATOM 48453 OH2 TIP3 8063 10.669 15.135 59.668 1.00 0.00 TIP3 O +ATOM 48454 H1 TIP3 8063 11.197 14.412 59.242 1.00 0.00 TIP3 H +ATOM 48455 H2 TIP3 8063 10.795 14.891 60.613 1.00 0.00 TIP3 H +ATOM 48456 OH2 TIP3 8064 10.455 15.080 62.405 1.00 0.00 TIP3 O +ATOM 48457 H1 TIP3 8064 9.494 15.149 62.588 1.00 0.00 TIP3 H +ATOM 48458 H2 TIP3 8064 10.713 14.388 63.029 1.00 0.00 TIP3 H +ATOM 48459 OH2 TIP3 8065 11.965 7.340 58.668 1.00 0.00 TIP3 O +ATOM 48460 H1 TIP3 8065 11.907 7.157 57.707 1.00 0.00 TIP3 H +ATOM 48461 H2 TIP3 8065 12.821 7.806 58.665 1.00 0.00 TIP3 H +ATOM 48462 OH2 TIP3 8066 7.892 0.598 59.544 1.00 0.00 TIP3 O +ATOM 48463 H1 TIP3 8066 7.304 0.762 60.301 1.00 0.00 TIP3 H +ATOM 48464 H2 TIP3 8066 7.338 0.045 58.959 1.00 0.00 TIP3 H +ATOM 48465 OH2 TIP3 8067 3.291 3.924 64.357 1.00 0.00 TIP3 O +ATOM 48466 H1 TIP3 8067 2.320 3.779 64.244 1.00 0.00 TIP3 H +ATOM 48467 H2 TIP3 8067 3.625 4.086 63.456 1.00 0.00 TIP3 H +ATOM 48468 OH2 TIP3 8068 8.805 4.578 63.320 1.00 0.00 TIP3 O +ATOM 48469 H1 TIP3 8068 8.474 5.446 62.982 1.00 0.00 TIP3 H +ATOM 48470 H2 TIP3 8068 9.564 4.433 62.737 1.00 0.00 TIP3 H +ATOM 48471 OH2 TIP3 8069 4.426 1.757 58.249 1.00 0.00 TIP3 O +ATOM 48472 H1 TIP3 8069 3.918 1.219 58.909 1.00 0.00 TIP3 H +ATOM 48473 H2 TIP3 8069 3.684 2.104 57.720 1.00 0.00 TIP3 H +ATOM 48474 OH2 TIP3 8070 -1.054 2.003 60.674 1.00 0.00 TIP3 O +ATOM 48475 H1 TIP3 8070 -0.526 2.626 60.139 1.00 0.00 TIP3 H +ATOM 48476 H2 TIP3 8070 -1.701 2.631 61.062 1.00 0.00 TIP3 H +ATOM 48477 OH2 TIP3 8071 0.810 3.051 63.705 1.00 0.00 TIP3 O +ATOM 48478 H1 TIP3 8071 -0.054 3.301 64.088 1.00 0.00 TIP3 H +ATOM 48479 H2 TIP3 8071 0.964 2.140 64.035 1.00 0.00 TIP3 H +ATOM 48480 OH2 TIP3 8072 4.573 4.162 62.092 1.00 0.00 TIP3 O +ATOM 48481 H1 TIP3 8072 5.451 3.725 62.118 1.00 0.00 TIP3 H +ATOM 48482 H2 TIP3 8072 4.164 4.107 61.199 1.00 0.00 TIP3 H +ATOM 48483 OH2 TIP3 8073 3.188 4.198 59.691 1.00 0.00 TIP3 O +ATOM 48484 H1 TIP3 8073 2.503 4.063 59.001 1.00 0.00 TIP3 H +ATOM 48485 H2 TIP3 8073 3.838 4.693 59.167 1.00 0.00 TIP3 H +ATOM 48486 OH2 TIP3 8074 2.290 0.641 64.059 1.00 0.00 TIP3 O +ATOM 48487 H1 TIP3 8074 1.644 -0.062 63.835 1.00 0.00 TIP3 H +ATOM 48488 H2 TIP3 8074 2.938 0.290 63.448 1.00 0.00 TIP3 H +ATOM 48489 OH2 TIP3 8075 6.406 8.936 61.658 1.00 0.00 TIP3 O +ATOM 48490 H1 TIP3 8075 5.614 8.534 61.234 1.00 0.00 TIP3 H +ATOM 48491 H2 TIP3 8075 6.125 9.014 62.601 1.00 0.00 TIP3 H +ATOM 48492 OH2 TIP3 8076 10.291 1.846 59.657 1.00 0.00 TIP3 O +ATOM 48493 H1 TIP3 8076 9.331 1.810 59.768 1.00 0.00 TIP3 H +ATOM 48494 H2 TIP3 8076 10.597 2.614 60.192 1.00 0.00 TIP3 H +ATOM 48495 OH2 TIP3 8077 10.926 3.720 61.298 1.00 0.00 TIP3 O +ATOM 48496 H1 TIP3 8077 11.775 3.539 61.763 1.00 0.00 TIP3 H +ATOM 48497 H2 TIP3 8077 11.107 4.554 60.827 1.00 0.00 TIP3 H +ATOM 48498 OH2 TIP3 8078 8.453 10.404 60.520 1.00 0.00 TIP3 O +ATOM 48499 H1 TIP3 8078 8.158 11.243 60.936 1.00 0.00 TIP3 H +ATOM 48500 H2 TIP3 8078 7.751 9.781 60.797 1.00 0.00 TIP3 H +ATOM 48501 OH2 TIP3 8079 15.766 3.835 61.146 1.00 0.00 TIP3 O +ATOM 48502 H1 TIP3 8079 15.222 3.616 60.360 1.00 0.00 TIP3 H +ATOM 48503 H2 TIP3 8079 15.865 4.800 60.954 1.00 0.00 TIP3 H +ATOM 48504 OH2 TIP3 8080 14.120 12.675 61.477 1.00 0.00 TIP3 O +ATOM 48505 H1 TIP3 8080 13.781 11.859 61.877 1.00 0.00 TIP3 H +ATOM 48506 H2 TIP3 8080 14.409 12.405 60.591 1.00 0.00 TIP3 H +ATOM 48507 OH2 TIP3 8081 -0.342 6.663 59.258 1.00 0.00 TIP3 O +ATOM 48508 H1 TIP3 8081 0.237 7.228 59.802 1.00 0.00 TIP3 H +ATOM 48509 H2 TIP3 8081 -1.230 6.951 59.511 1.00 0.00 TIP3 H +ATOM 48510 OH2 TIP3 8082 5.340 9.357 64.078 1.00 0.00 TIP3 O +ATOM 48511 H1 TIP3 8082 4.992 10.254 64.275 1.00 0.00 TIP3 H +ATOM 48512 H2 TIP3 8082 4.980 8.860 64.830 1.00 0.00 TIP3 H +ATOM 48513 OH2 TIP3 8083 4.076 14.622 63.641 1.00 0.00 TIP3 O +ATOM 48514 H1 TIP3 8083 3.115 14.481 63.807 1.00 0.00 TIP3 H +ATOM 48515 H2 TIP3 8083 4.299 15.360 64.211 1.00 0.00 TIP3 H +ATOM 48516 OH2 TIP3 8084 11.615 10.750 59.303 1.00 0.00 TIP3 O +ATOM 48517 H1 TIP3 8084 11.912 10.306 60.122 1.00 0.00 TIP3 H +ATOM 48518 H2 TIP3 8084 10.672 10.550 59.421 1.00 0.00 TIP3 H +ATOM 48519 OH2 TIP3 8085 16.110 15.079 59.711 1.00 0.00 TIP3 O +ATOM 48520 H1 TIP3 8085 16.734 15.743 59.352 1.00 0.00 TIP3 H +ATOM 48521 H2 TIP3 8085 15.353 15.686 59.883 1.00 0.00 TIP3 H +ATOM 48522 OH2 TIP3 8086 12.388 9.321 61.500 1.00 0.00 TIP3 O +ATOM 48523 H1 TIP3 8086 12.082 8.643 62.127 1.00 0.00 TIP3 H +ATOM 48524 H2 TIP3 8086 13.307 9.429 61.797 1.00 0.00 TIP3 H +ATOM 48525 OH2 TIP3 8087 5.761 11.830 57.899 1.00 0.00 TIP3 O +ATOM 48526 H1 TIP3 8087 5.822 11.076 57.290 1.00 0.00 TIP3 H +ATOM 48527 H2 TIP3 8087 5.245 11.402 58.616 1.00 0.00 TIP3 H +ATOM 48528 OH2 TIP3 8088 4.496 11.333 60.322 1.00 0.00 TIP3 O +ATOM 48529 H1 TIP3 8088 4.817 10.843 61.088 1.00 0.00 TIP3 H +ATOM 48530 H2 TIP3 8088 4.588 12.262 60.641 1.00 0.00 TIP3 H +ATOM 48531 OH2 TIP3 8089 1.050 8.616 60.833 1.00 0.00 TIP3 O +ATOM 48532 H1 TIP3 8089 0.349 9.026 61.371 1.00 0.00 TIP3 H +ATOM 48533 H2 TIP3 8089 1.530 9.388 60.488 1.00 0.00 TIP3 H +ATOM 48534 OH2 TIP3 8090 9.527 0.955 62.191 1.00 0.00 TIP3 O +ATOM 48535 H1 TIP3 8090 9.931 1.242 61.361 1.00 0.00 TIP3 H +ATOM 48536 H2 TIP3 8090 10.150 1.261 62.881 1.00 0.00 TIP3 H +ATOM 48537 OH2 TIP3 8091 7.268 12.977 61.049 1.00 0.00 TIP3 O +ATOM 48538 H1 TIP3 8091 6.442 13.503 61.130 1.00 0.00 TIP3 H +ATOM 48539 H2 TIP3 8091 7.821 13.518 60.480 1.00 0.00 TIP3 H +ATOM 48540 OH2 TIP3 8092 6.759 2.666 62.997 1.00 0.00 TIP3 O +ATOM 48541 H1 TIP3 8092 7.597 3.179 63.075 1.00 0.00 TIP3 H +ATOM 48542 H2 TIP3 8092 6.640 2.396 63.934 1.00 0.00 TIP3 H +ATOM 48543 OH2 TIP3 8093 8.035 -0.447 63.947 1.00 0.00 TIP3 O +ATOM 48544 H1 TIP3 8093 7.399 0.158 64.354 1.00 0.00 TIP3 H +ATOM 48545 H2 TIP3 8093 8.641 0.174 63.496 1.00 0.00 TIP3 H +ATOM 48546 OH2 TIP3 8094 4.743 13.989 61.053 1.00 0.00 TIP3 O +ATOM 48547 H1 TIP3 8094 4.818 14.803 60.501 1.00 0.00 TIP3 H +ATOM 48548 H2 TIP3 8094 4.441 14.381 61.908 1.00 0.00 TIP3 H +ATOM 48549 OH2 TIP3 8095 3.364 0.677 60.365 1.00 0.00 TIP3 O +ATOM 48550 H1 TIP3 8095 3.082 1.484 60.799 1.00 0.00 TIP3 H +ATOM 48551 H2 TIP3 8095 4.182 0.330 60.770 1.00 0.00 TIP3 H +ATOM 48552 OH2 TIP3 8096 1.580 11.163 59.620 1.00 0.00 TIP3 O +ATOM 48553 H1 TIP3 8096 2.267 11.724 60.021 1.00 0.00 TIP3 H +ATOM 48554 H2 TIP3 8096 2.126 10.690 58.964 1.00 0.00 TIP3 H +ATOM 48555 OH2 TIP3 8097 -0.063 3.840 58.897 1.00 0.00 TIP3 O +ATOM 48556 H1 TIP3 8097 -0.020 4.797 59.081 1.00 0.00 TIP3 H +ATOM 48557 H2 TIP3 8097 -0.950 3.729 58.546 1.00 0.00 TIP3 H +ATOM 48558 OH2 TIP3 8098 -0.464 12.375 63.569 1.00 0.00 TIP3 O +ATOM 48559 H1 TIP3 8098 -1.174 13.018 63.634 1.00 0.00 TIP3 H +ATOM 48560 H2 TIP3 8098 0.200 12.929 63.116 1.00 0.00 TIP3 H +ATOM 48561 OH2 TIP3 8099 7.767 13.683 58.041 1.00 0.00 TIP3 O +ATOM 48562 H1 TIP3 8099 7.049 13.035 58.233 1.00 0.00 TIP3 H +ATOM 48563 H2 TIP3 8099 8.443 13.047 57.749 1.00 0.00 TIP3 H +ATOM 48564 OH2 TIP3 8100 12.278 13.414 58.210 1.00 0.00 TIP3 O +ATOM 48565 H1 TIP3 8100 12.538 12.628 58.724 1.00 0.00 TIP3 H +ATOM 48566 H2 TIP3 8100 13.047 13.533 57.620 1.00 0.00 TIP3 H +ATOM 48567 OH2 TIP3 8101 3.130 9.293 57.983 1.00 0.00 TIP3 O +ATOM 48568 H1 TIP3 8101 3.305 8.578 58.622 1.00 0.00 TIP3 H +ATOM 48569 H2 TIP3 8101 3.917 9.208 57.412 1.00 0.00 TIP3 H +ATOM 48570 OH2 TIP3 8102 8.598 10.463 57.772 1.00 0.00 TIP3 O +ATOM 48571 H1 TIP3 8102 8.361 10.531 58.715 1.00 0.00 TIP3 H +ATOM 48572 H2 TIP3 8102 8.439 9.503 57.634 1.00 0.00 TIP3 H +ATOM 48573 OH2 TIP3 8103 4.373 7.352 60.420 1.00 0.00 TIP3 O +ATOM 48574 H1 TIP3 8103 3.825 6.823 61.031 1.00 0.00 TIP3 H +ATOM 48575 H2 TIP3 8103 4.707 6.682 59.799 1.00 0.00 TIP3 H +ATOM 48576 OH2 TIP3 8104 5.463 5.419 58.641 1.00 0.00 TIP3 O +ATOM 48577 H1 TIP3 8104 5.247 5.596 57.698 1.00 0.00 TIP3 H +ATOM 48578 H2 TIP3 8104 6.405 5.674 58.715 1.00 0.00 TIP3 H +ATOM 48579 OH2 TIP3 8105 14.669 7.893 58.022 1.00 0.00 TIP3 O +ATOM 48580 H1 TIP3 8105 14.592 7.543 57.120 1.00 0.00 TIP3 H +ATOM 48581 H2 TIP3 8105 14.900 8.840 57.863 1.00 0.00 TIP3 H +ATOM 48582 OH2 TIP3 8106 5.272 16.264 59.702 1.00 0.00 TIP3 O +ATOM 48583 H1 TIP3 8106 6.232 16.322 59.794 1.00 0.00 TIP3 H +ATOM 48584 H2 TIP3 8106 5.141 16.850 58.949 1.00 0.00 TIP3 H +ATOM 48585 OH2 TIP3 8107 -1.177 10.843 59.194 1.00 0.00 TIP3 O +ATOM 48586 H1 TIP3 8107 -0.209 10.932 59.360 1.00 0.00 TIP3 H +ATOM 48587 H2 TIP3 8107 -1.158 10.209 58.437 1.00 0.00 TIP3 H +ATOM 48588 OH2 TIP3 8108 -2.421 16.248 64.216 1.00 0.00 TIP3 O +ATOM 48589 H1 TIP3 8108 -3.084 15.792 63.660 1.00 0.00 TIP3 H +ATOM 48590 H2 TIP3 8108 -2.112 15.542 64.781 1.00 0.00 TIP3 H +ATOM 48591 OH2 TIP3 8109 15.330 8.873 61.983 1.00 0.00 TIP3 O +ATOM 48592 H1 TIP3 8109 16.205 9.268 62.162 1.00 0.00 TIP3 H +ATOM 48593 H2 TIP3 8109 15.341 8.133 62.612 1.00 0.00 TIP3 H +ATOM 48594 OH2 TIP3 8110 15.853 6.762 63.651 1.00 0.00 TIP3 O +ATOM 48595 H1 TIP3 8110 15.103 6.295 64.082 1.00 0.00 TIP3 H +ATOM 48596 H2 TIP3 8110 16.356 7.099 64.423 1.00 0.00 TIP3 H +ATOM 48597 OH2 TIP3 8111 15.908 6.677 60.305 1.00 0.00 TIP3 O +ATOM 48598 H1 TIP3 8111 15.391 7.009 59.544 1.00 0.00 TIP3 H +ATOM 48599 H2 TIP3 8111 15.899 7.469 60.869 1.00 0.00 TIP3 H +ATOM 48600 OH2 TIP3 8112 14.308 3.915 58.757 1.00 0.00 TIP3 O +ATOM 48601 H1 TIP3 8112 14.419 4.581 58.068 1.00 0.00 TIP3 H +ATOM 48602 H2 TIP3 8112 14.139 3.090 58.256 1.00 0.00 TIP3 H +ATOM 48603 OH2 TIP3 8113 13.380 5.427 64.325 1.00 0.00 TIP3 O +ATOM 48604 H1 TIP3 8113 13.204 4.466 64.325 1.00 0.00 TIP3 H +ATOM 48605 H2 TIP3 8113 13.116 5.713 65.224 1.00 0.00 TIP3 H +ATOM 48606 OH2 TIP3 8114 13.626 1.387 57.882 1.00 0.00 TIP3 O +ATOM 48607 H1 TIP3 8114 14.166 0.954 58.561 1.00 0.00 TIP3 H +ATOM 48608 H2 TIP3 8114 12.747 1.024 58.045 1.00 0.00 TIP3 H +ATOM 48609 OH2 TIP3 8115 13.112 3.047 62.844 1.00 0.00 TIP3 O +ATOM 48610 H1 TIP3 8115 13.366 2.114 63.022 1.00 0.00 TIP3 H +ATOM 48611 H2 TIP3 8115 13.968 3.380 62.544 1.00 0.00 TIP3 H +ATOM 48612 OH2 TIP3 8116 13.910 0.066 62.822 1.00 0.00 TIP3 O +ATOM 48613 H1 TIP3 8116 13.938 -0.200 63.750 1.00 0.00 TIP3 H +ATOM 48614 H2 TIP3 8116 13.137 -0.456 62.507 1.00 0.00 TIP3 H +ATOM 48615 OH2 TIP3 8117 15.672 0.239 59.609 1.00 0.00 TIP3 O +ATOM 48616 H1 TIP3 8117 15.973 -0.437 58.963 1.00 0.00 TIP3 H +ATOM 48617 H2 TIP3 8117 16.287 0.974 59.487 1.00 0.00 TIP3 H +ATOM 48618 OH2 TIP3 8118 -2.093 0.151 62.475 1.00 0.00 TIP3 O +ATOM 48619 H1 TIP3 8118 -3.000 0.469 62.562 1.00 0.00 TIP3 H +ATOM 48620 H2 TIP3 8118 -1.655 0.837 61.947 1.00 0.00 TIP3 H +ATOM 48621 OH2 TIP3 8119 13.024 15.870 64.336 1.00 0.00 TIP3 O +ATOM 48622 H1 TIP3 8119 13.420 15.078 63.917 1.00 0.00 TIP3 H +ATOM 48623 H2 TIP3 8119 13.135 15.701 65.276 1.00 0.00 TIP3 H +ATOM 48624 OH2 TIP3 8120 -1.086 -1.606 60.371 1.00 0.00 TIP3 O +ATOM 48625 H1 TIP3 8120 -0.214 -1.142 60.392 1.00 0.00 TIP3 H +ATOM 48626 H2 TIP3 8120 -1.379 -1.212 61.221 1.00 0.00 TIP3 H +ATOM 48627 OH2 TIP3 8121 5.060 -2.263 64.519 1.00 0.00 TIP3 O +ATOM 48628 H1 TIP3 8121 5.806 -1.704 64.292 1.00 0.00 TIP3 H +ATOM 48629 H2 TIP3 8121 4.485 -1.613 64.956 1.00 0.00 TIP3 H +ATOM 48630 OH2 TIP3 8122 11.903 -1.475 61.916 1.00 0.00 TIP3 O +ATOM 48631 H1 TIP3 8122 11.122 -0.925 61.792 1.00 0.00 TIP3 H +ATOM 48632 H2 TIP3 8122 11.494 -2.327 62.190 1.00 0.00 TIP3 H +ATOM 48633 OH2 TIP3 8123 -0.857 14.254 61.565 1.00 0.00 TIP3 O +ATOM 48634 H1 TIP3 8123 -1.574 14.228 60.916 1.00 0.00 TIP3 H +ATOM 48635 H2 TIP3 8123 -0.859 15.204 61.732 1.00 0.00 TIP3 H +ATOM 48636 OH2 TIP3 8124 1.056 0.284 58.915 1.00 0.00 TIP3 O +ATOM 48637 H1 TIP3 8124 1.668 -0.374 58.544 1.00 0.00 TIP3 H +ATOM 48638 H2 TIP3 8124 1.549 0.479 59.735 1.00 0.00 TIP3 H +ATOM 48639 OH2 TIP3 8125 5.984 0.530 61.537 1.00 0.00 TIP3 O +ATOM 48640 H1 TIP3 8125 6.278 -0.178 62.148 1.00 0.00 TIP3 H +ATOM 48641 H2 TIP3 8125 6.314 1.303 62.050 1.00 0.00 TIP3 H +ATOM 48642 OH2 TIP3 8126 8.024 15.670 59.847 1.00 0.00 TIP3 O +ATOM 48643 H1 TIP3 8126 8.975 15.583 59.670 1.00 0.00 TIP3 H +ATOM 48644 H2 TIP3 8126 7.719 15.020 59.170 1.00 0.00 TIP3 H +ATOM 48645 OH2 TIP3 8127 14.789 14.969 62.611 1.00 0.00 TIP3 O +ATOM 48646 H1 TIP3 8127 14.533 14.200 62.049 1.00 0.00 TIP3 H +ATOM 48647 H2 TIP3 8127 14.603 15.707 61.996 1.00 0.00 TIP3 H +ATOM 48648 OH2 TIP3 8128 0.897 15.217 58.500 1.00 0.00 TIP3 O +ATOM 48649 H1 TIP3 8128 0.634 15.468 59.399 1.00 0.00 TIP3 H +ATOM 48650 H2 TIP3 8128 1.666 14.635 58.664 1.00 0.00 TIP3 H +ATOM 48651 OH2 TIP3 8129 17.005 4.422 63.813 1.00 0.00 TIP3 O +ATOM 48652 H1 TIP3 8129 16.809 5.366 63.638 1.00 0.00 TIP3 H +ATOM 48653 H2 TIP3 8129 16.588 4.013 63.049 1.00 0.00 TIP3 H +ATOM 48654 OH2 TIP3 8130 29.786 1.779 64.305 1.00 0.00 TIP3 O +ATOM 48655 H1 TIP3 8130 30.091 1.698 65.232 1.00 0.00 TIP3 H +ATOM 48656 H2 TIP3 8130 30.214 2.582 64.007 1.00 0.00 TIP3 H +ATOM 48657 OH2 TIP3 8131 28.553 10.388 63.216 1.00 0.00 TIP3 O +ATOM 48658 H1 TIP3 8131 27.882 9.867 62.758 1.00 0.00 TIP3 H +ATOM 48659 H2 TIP3 8131 27.998 11.036 63.702 1.00 0.00 TIP3 H +ATOM 48660 OH2 TIP3 8132 17.917 10.027 62.050 1.00 0.00 TIP3 O +ATOM 48661 H1 TIP3 8132 17.616 10.403 61.204 1.00 0.00 TIP3 H +ATOM 48662 H2 TIP3 8132 17.895 10.833 62.613 1.00 0.00 TIP3 H +ATOM 48663 OH2 TIP3 8133 31.235 11.101 63.781 1.00 0.00 TIP3 O +ATOM 48664 H1 TIP3 8133 30.491 10.701 63.298 1.00 0.00 TIP3 H +ATOM 48665 H2 TIP3 8133 30.955 10.947 64.707 1.00 0.00 TIP3 H +ATOM 48666 OH2 TIP3 8134 27.369 6.799 62.058 1.00 0.00 TIP3 O +ATOM 48667 H1 TIP3 8134 26.497 7.243 61.975 1.00 0.00 TIP3 H +ATOM 48668 H2 TIP3 8134 27.895 7.107 61.315 1.00 0.00 TIP3 H +ATOM 48669 OH2 TIP3 8135 27.150 5.513 59.100 1.00 0.00 TIP3 O +ATOM 48670 H1 TIP3 8135 27.738 5.486 59.875 1.00 0.00 TIP3 H +ATOM 48671 H2 TIP3 8135 27.443 4.711 58.654 1.00 0.00 TIP3 H +ATOM 48672 OH2 TIP3 8136 30.469 7.127 63.081 1.00 0.00 TIP3 O +ATOM 48673 H1 TIP3 8136 29.630 7.300 63.555 1.00 0.00 TIP3 H +ATOM 48674 H2 TIP3 8136 30.897 6.350 63.488 1.00 0.00 TIP3 H +ATOM 48675 OH2 TIP3 8137 29.540 6.216 60.665 1.00 0.00 TIP3 O +ATOM 48676 H1 TIP3 8137 29.914 6.511 61.520 1.00 0.00 TIP3 H +ATOM 48677 H2 TIP3 8137 29.916 6.839 60.002 1.00 0.00 TIP3 H +ATOM 48678 OH2 TIP3 8138 27.547 13.023 63.583 1.00 0.00 TIP3 O +ATOM 48679 H1 TIP3 8138 27.977 13.199 64.416 1.00 0.00 TIP3 H +ATOM 48680 H2 TIP3 8138 26.672 13.443 63.649 1.00 0.00 TIP3 H +ATOM 48681 OH2 TIP3 8139 33.106 -2.013 60.638 1.00 0.00 TIP3 O +ATOM 48682 H1 TIP3 8139 32.194 -1.858 60.970 1.00 0.00 TIP3 H +ATOM 48683 H2 TIP3 8139 33.335 -1.131 60.290 1.00 0.00 TIP3 H +ATOM 48684 OH2 TIP3 8140 21.052 6.830 62.650 1.00 0.00 TIP3 O +ATOM 48685 H1 TIP3 8140 20.738 7.585 62.125 1.00 0.00 TIP3 H +ATOM 48686 H2 TIP3 8140 20.460 6.104 62.458 1.00 0.00 TIP3 H +ATOM 48687 OH2 TIP3 8141 34.238 12.346 59.045 1.00 0.00 TIP3 O +ATOM 48688 H1 TIP3 8141 34.339 13.302 59.211 1.00 0.00 TIP3 H +ATOM 48689 H2 TIP3 8141 35.168 12.059 59.079 1.00 0.00 TIP3 H +ATOM 48690 OH2 TIP3 8142 26.331 15.946 62.727 1.00 0.00 TIP3 O +ATOM 48691 H1 TIP3 8142 26.498 15.779 61.778 1.00 0.00 TIP3 H +ATOM 48692 H2 TIP3 8142 26.645 16.864 62.821 1.00 0.00 TIP3 H +ATOM 48693 OH2 TIP3 8143 20.318 14.267 63.746 1.00 0.00 TIP3 O +ATOM 48694 H1 TIP3 8143 20.491 14.178 64.698 1.00 0.00 TIP3 H +ATOM 48695 H2 TIP3 8143 19.382 14.454 63.939 1.00 0.00 TIP3 H +ATOM 48696 OH2 TIP3 8144 29.164 14.794 59.788 1.00 0.00 TIP3 O +ATOM 48697 H1 TIP3 8144 29.966 14.540 59.285 1.00 0.00 TIP3 H +ATOM 48698 H2 TIP3 8144 29.607 14.926 60.652 1.00 0.00 TIP3 H +ATOM 48699 OH2 TIP3 8145 29.337 15.125 62.468 1.00 0.00 TIP3 O +ATOM 48700 H1 TIP3 8145 28.379 15.090 62.555 1.00 0.00 TIP3 H +ATOM 48701 H2 TIP3 8145 29.600 14.375 63.020 1.00 0.00 TIP3 H +ATOM 48702 OH2 TIP3 8146 30.848 7.315 58.651 1.00 0.00 TIP3 O +ATOM 48703 H1 TIP3 8146 30.750 7.210 57.683 1.00 0.00 TIP3 H +ATOM 48704 H2 TIP3 8146 31.683 7.804 58.674 1.00 0.00 TIP3 H +ATOM 48705 OH2 TIP3 8147 26.431 1.298 59.071 1.00 0.00 TIP3 O +ATOM 48706 H1 TIP3 8147 26.084 1.206 59.990 1.00 0.00 TIP3 H +ATOM 48707 H2 TIP3 8147 26.124 0.416 58.778 1.00 0.00 TIP3 H +ATOM 48708 OH2 TIP3 8148 22.124 4.083 64.295 1.00 0.00 TIP3 O +ATOM 48709 H1 TIP3 8148 21.200 3.808 64.233 1.00 0.00 TIP3 H +ATOM 48710 H2 TIP3 8148 22.539 3.734 63.483 1.00 0.00 TIP3 H +ATOM 48711 OH2 TIP3 8149 27.759 4.643 63.431 1.00 0.00 TIP3 O +ATOM 48712 H1 TIP3 8149 27.305 5.409 62.995 1.00 0.00 TIP3 H +ATOM 48713 H2 TIP3 8149 28.385 4.427 62.725 1.00 0.00 TIP3 H +ATOM 48714 OH2 TIP3 8150 23.042 1.445 58.086 1.00 0.00 TIP3 O +ATOM 48715 H1 TIP3 8150 22.801 1.286 59.027 1.00 0.00 TIP3 H +ATOM 48716 H2 TIP3 8150 22.530 2.217 57.809 1.00 0.00 TIP3 H +ATOM 48717 OH2 TIP3 8151 17.763 2.243 60.614 1.00 0.00 TIP3 O +ATOM 48718 H1 TIP3 8151 18.263 2.942 60.123 1.00 0.00 TIP3 H +ATOM 48719 H2 TIP3 8151 17.050 2.836 60.961 1.00 0.00 TIP3 H +ATOM 48720 OH2 TIP3 8152 19.653 3.035 63.641 1.00 0.00 TIP3 O +ATOM 48721 H1 TIP3 8152 18.855 3.365 64.101 1.00 0.00 TIP3 H +ATOM 48722 H2 TIP3 8152 19.865 2.203 64.094 1.00 0.00 TIP3 H +ATOM 48723 OH2 TIP3 8153 23.142 3.198 62.034 1.00 0.00 TIP3 O +ATOM 48724 H1 TIP3 8153 24.100 3.310 62.229 1.00 0.00 TIP3 H +ATOM 48725 H2 TIP3 8153 22.932 3.940 61.430 1.00 0.00 TIP3 H +ATOM 48726 OH2 TIP3 8154 21.937 4.269 59.666 1.00 0.00 TIP3 O +ATOM 48727 H1 TIP3 8154 21.391 4.100 58.883 1.00 0.00 TIP3 H +ATOM 48728 H2 TIP3 8154 22.712 4.678 59.246 1.00 0.00 TIP3 H +ATOM 48729 OH2 TIP3 8155 20.957 0.489 63.710 1.00 0.00 TIP3 O +ATOM 48730 H1 TIP3 8155 20.832 -0.456 63.778 1.00 0.00 TIP3 H +ATOM 48731 H2 TIP3 8155 21.873 0.491 63.357 1.00 0.00 TIP3 H +ATOM 48732 OH2 TIP3 8156 25.061 9.344 61.047 1.00 0.00 TIP3 O +ATOM 48733 H1 TIP3 8156 24.444 8.593 60.882 1.00 0.00 TIP3 H +ATOM 48734 H2 TIP3 8156 25.135 9.227 62.004 1.00 0.00 TIP3 H +ATOM 48735 OH2 TIP3 8157 29.076 1.729 59.718 1.00 0.00 TIP3 O +ATOM 48736 H1 TIP3 8157 28.125 1.912 59.590 1.00 0.00 TIP3 H +ATOM 48737 H2 TIP3 8157 29.419 2.557 60.137 1.00 0.00 TIP3 H +ATOM 48738 OH2 TIP3 8158 29.798 3.688 61.294 1.00 0.00 TIP3 O +ATOM 48739 H1 TIP3 8158 30.668 3.550 61.722 1.00 0.00 TIP3 H +ATOM 48740 H2 TIP3 8158 29.930 4.545 60.834 1.00 0.00 TIP3 H +ATOM 48741 OH2 TIP3 8159 27.414 10.463 60.546 1.00 0.00 TIP3 O +ATOM 48742 H1 TIP3 8159 27.032 11.270 60.936 1.00 0.00 TIP3 H +ATOM 48743 H2 TIP3 8159 26.664 9.839 60.685 1.00 0.00 TIP3 H +ATOM 48744 OH2 TIP3 8160 34.684 3.847 61.152 1.00 0.00 TIP3 O +ATOM 48745 H1 TIP3 8160 34.158 3.558 60.378 1.00 0.00 TIP3 H +ATOM 48746 H2 TIP3 8160 34.773 4.792 60.896 1.00 0.00 TIP3 H +ATOM 48747 OH2 TIP3 8161 33.130 12.577 61.575 1.00 0.00 TIP3 O +ATOM 48748 H1 TIP3 8161 32.579 11.829 61.827 1.00 0.00 TIP3 H +ATOM 48749 H2 TIP3 8161 33.276 12.453 60.627 1.00 0.00 TIP3 H +ATOM 48750 OH2 TIP3 8162 18.488 6.612 59.298 1.00 0.00 TIP3 O +ATOM 48751 H1 TIP3 8162 19.072 7.253 59.752 1.00 0.00 TIP3 H +ATOM 48752 H2 TIP3 8162 17.617 6.987 59.507 1.00 0.00 TIP3 H +ATOM 48753 OH2 TIP3 8163 24.178 9.600 64.904 1.00 0.00 TIP3 O +ATOM 48754 H1 TIP3 8163 23.706 10.288 64.412 1.00 0.00 TIP3 H +ATOM 48755 H2 TIP3 8163 23.743 8.773 64.670 1.00 0.00 TIP3 H +ATOM 48756 OH2 TIP3 8164 22.870 14.745 63.622 1.00 0.00 TIP3 O +ATOM 48757 H1 TIP3 8164 21.963 14.426 63.871 1.00 0.00 TIP3 H +ATOM 48758 H2 TIP3 8164 23.210 15.077 64.451 1.00 0.00 TIP3 H +ATOM 48759 OH2 TIP3 8165 30.469 10.639 59.316 1.00 0.00 TIP3 O +ATOM 48760 H1 TIP3 8165 30.765 10.285 60.174 1.00 0.00 TIP3 H +ATOM 48761 H2 TIP3 8165 29.516 10.572 59.457 1.00 0.00 TIP3 H +ATOM 48762 OH2 TIP3 8166 34.975 15.064 59.664 1.00 0.00 TIP3 O +ATOM 48763 H1 TIP3 8166 35.584 15.789 59.453 1.00 0.00 TIP3 H +ATOM 48764 H2 TIP3 8166 34.160 15.596 59.825 1.00 0.00 TIP3 H +ATOM 48765 OH2 TIP3 8167 31.238 9.351 61.538 1.00 0.00 TIP3 O +ATOM 48766 H1 TIP3 8167 30.972 8.620 62.116 1.00 0.00 TIP3 H +ATOM 48767 H2 TIP3 8167 32.180 9.427 61.768 1.00 0.00 TIP3 H +ATOM 48768 OH2 TIP3 8168 24.597 11.814 57.869 1.00 0.00 TIP3 O +ATOM 48769 H1 TIP3 8168 24.674 11.049 57.281 1.00 0.00 TIP3 H +ATOM 48770 H2 TIP3 8168 24.070 11.365 58.569 1.00 0.00 TIP3 H +ATOM 48771 OH2 TIP3 8169 23.368 11.449 60.304 1.00 0.00 TIP3 O +ATOM 48772 H1 TIP3 8169 23.701 10.783 60.939 1.00 0.00 TIP3 H +ATOM 48773 H2 TIP3 8169 23.520 12.286 60.748 1.00 0.00 TIP3 H +ATOM 48774 OH2 TIP3 8170 19.892 8.599 60.824 1.00 0.00 TIP3 O +ATOM 48775 H1 TIP3 8170 19.190 9.057 61.324 1.00 0.00 TIP3 H +ATOM 48776 H2 TIP3 8170 20.429 9.330 60.478 1.00 0.00 TIP3 H +ATOM 48777 OH2 TIP3 8171 28.498 0.856 62.231 1.00 0.00 TIP3 O +ATOM 48778 H1 TIP3 8171 28.712 1.254 61.366 1.00 0.00 TIP3 H +ATOM 48779 H2 TIP3 8171 29.066 1.355 62.857 1.00 0.00 TIP3 H +ATOM 48780 OH2 TIP3 8172 26.180 13.084 61.121 1.00 0.00 TIP3 O +ATOM 48781 H1 TIP3 8172 25.330 13.530 61.055 1.00 0.00 TIP3 H +ATOM 48782 H2 TIP3 8172 26.738 13.528 60.465 1.00 0.00 TIP3 H +ATOM 48783 OH2 TIP3 8173 25.663 2.696 63.100 1.00 0.00 TIP3 O +ATOM 48784 H1 TIP3 8173 26.478 3.223 63.158 1.00 0.00 TIP3 H +ATOM 48785 H2 TIP3 8173 25.455 2.488 64.017 1.00 0.00 TIP3 H +ATOM 48786 OH2 TIP3 8174 26.604 -0.383 63.986 1.00 0.00 TIP3 O +ATOM 48787 H1 TIP3 8174 26.253 0.385 64.442 1.00 0.00 TIP3 H +ATOM 48788 H2 TIP3 8174 27.316 0.066 63.483 1.00 0.00 TIP3 H +ATOM 48789 OH2 TIP3 8175 23.338 14.065 61.036 1.00 0.00 TIP3 O +ATOM 48790 H1 TIP3 8175 23.736 14.773 60.474 1.00 0.00 TIP3 H +ATOM 48791 H2 TIP3 8175 23.385 14.373 61.961 1.00 0.00 TIP3 H +ATOM 48792 OH2 TIP3 8176 22.148 0.912 60.605 1.00 0.00 TIP3 O +ATOM 48793 H1 TIP3 8176 22.302 1.751 61.079 1.00 0.00 TIP3 H +ATOM 48794 H2 TIP3 8176 22.964 0.410 60.867 1.00 0.00 TIP3 H +ATOM 48795 OH2 TIP3 8177 20.699 11.363 60.290 1.00 0.00 TIP3 O +ATOM 48796 H1 TIP3 8177 21.498 11.795 59.966 1.00 0.00 TIP3 H +ATOM 48797 H2 TIP3 8177 20.642 10.811 59.459 1.00 0.00 TIP3 H +ATOM 48798 OH2 TIP3 8178 18.796 3.878 58.794 1.00 0.00 TIP3 O +ATOM 48799 H1 TIP3 8178 18.839 4.833 59.037 1.00 0.00 TIP3 H +ATOM 48800 H2 TIP3 8178 17.883 3.769 58.503 1.00 0.00 TIP3 H +ATOM 48801 OH2 TIP3 8179 18.398 12.371 63.538 1.00 0.00 TIP3 O +ATOM 48802 H1 TIP3 8179 17.627 12.917 63.740 1.00 0.00 TIP3 H +ATOM 48803 H2 TIP3 8179 18.971 12.981 63.071 1.00 0.00 TIP3 H +ATOM 48804 OH2 TIP3 8180 26.567 13.694 58.004 1.00 0.00 TIP3 O +ATOM 48805 H1 TIP3 8180 25.885 13.010 58.205 1.00 0.00 TIP3 H +ATOM 48806 H2 TIP3 8180 27.319 13.103 57.830 1.00 0.00 TIP3 H +ATOM 48807 OH2 TIP3 8181 31.083 12.852 57.841 1.00 0.00 TIP3 O +ATOM 48808 H1 TIP3 8181 31.331 12.573 58.742 1.00 0.00 TIP3 H +ATOM 48809 H2 TIP3 8181 31.691 13.617 57.756 1.00 0.00 TIP3 H +ATOM 48810 OH2 TIP3 8182 22.599 9.288 58.287 1.00 0.00 TIP3 O +ATOM 48811 H1 TIP3 8182 22.206 8.470 58.613 1.00 0.00 TIP3 H +ATOM 48812 H2 TIP3 8182 22.835 9.102 57.378 1.00 0.00 TIP3 H +ATOM 48813 OH2 TIP3 8183 27.418 10.454 57.730 1.00 0.00 TIP3 O +ATOM 48814 H1 TIP3 8183 27.199 10.535 58.675 1.00 0.00 TIP3 H +ATOM 48815 H2 TIP3 8183 27.293 9.483 57.634 1.00 0.00 TIP3 H +ATOM 48816 OH2 TIP3 8184 23.161 7.359 60.359 1.00 0.00 TIP3 O +ATOM 48817 H1 TIP3 8184 22.746 6.884 61.094 1.00 0.00 TIP3 H +ATOM 48818 H2 TIP3 8184 23.527 6.653 59.800 1.00 0.00 TIP3 H +ATOM 48819 OH2 TIP3 8185 24.299 5.539 58.601 1.00 0.00 TIP3 O +ATOM 48820 H1 TIP3 8185 24.171 5.516 57.635 1.00 0.00 TIP3 H +ATOM 48821 H2 TIP3 8185 25.268 5.626 58.712 1.00 0.00 TIP3 H +ATOM 48822 OH2 TIP3 8186 33.627 7.856 58.032 1.00 0.00 TIP3 O +ATOM 48823 H1 TIP3 8186 33.412 7.542 57.142 1.00 0.00 TIP3 H +ATOM 48824 H2 TIP3 8186 33.693 8.835 57.898 1.00 0.00 TIP3 H +ATOM 48825 OH2 TIP3 8187 24.117 16.333 59.762 1.00 0.00 TIP3 O +ATOM 48826 H1 TIP3 8187 25.105 16.333 59.740 1.00 0.00 TIP3 H +ATOM 48827 H2 TIP3 8187 23.988 16.829 58.923 1.00 0.00 TIP3 H +ATOM 48828 OH2 TIP3 8188 17.590 10.863 59.334 1.00 0.00 TIP3 O +ATOM 48829 H1 TIP3 8188 18.574 10.921 59.353 1.00 0.00 TIP3 H +ATOM 48830 H2 TIP3 8188 17.621 10.287 58.523 1.00 0.00 TIP3 H +ATOM 48831 OH2 TIP3 8189 16.355 16.253 64.340 1.00 0.00 TIP3 O +ATOM 48832 H1 TIP3 8189 15.757 15.842 63.662 1.00 0.00 TIP3 H +ATOM 48833 H2 TIP3 8189 16.759 15.456 64.687 1.00 0.00 TIP3 H +ATOM 48834 OH2 TIP3 8190 34.135 8.874 62.047 1.00 0.00 TIP3 O +ATOM 48835 H1 TIP3 8190 35.033 9.242 62.157 1.00 0.00 TIP3 H +ATOM 48836 H2 TIP3 8190 34.177 8.095 62.628 1.00 0.00 TIP3 H +ATOM 48837 OH2 TIP3 8191 34.667 6.765 63.683 1.00 0.00 TIP3 O +ATOM 48838 H1 TIP3 8191 33.947 6.229 64.087 1.00 0.00 TIP3 H +ATOM 48839 H2 TIP3 8191 35.181 7.071 64.455 1.00 0.00 TIP3 H +ATOM 48840 OH2 TIP3 8192 34.835 6.691 60.306 1.00 0.00 TIP3 O +ATOM 48841 H1 TIP3 8192 34.258 6.965 59.556 1.00 0.00 TIP3 H +ATOM 48842 H2 TIP3 8192 34.752 7.479 60.867 1.00 0.00 TIP3 H +ATOM 48843 OH2 TIP3 8193 33.196 3.941 58.751 1.00 0.00 TIP3 O +ATOM 48844 H1 TIP3 8193 33.282 4.595 58.048 1.00 0.00 TIP3 H +ATOM 48845 H2 TIP3 8193 32.998 3.108 58.271 1.00 0.00 TIP3 H +ATOM 48846 OH2 TIP3 8194 32.228 5.467 64.320 1.00 0.00 TIP3 O +ATOM 48847 H1 TIP3 8194 32.021 4.512 64.241 1.00 0.00 TIP3 H +ATOM 48848 H2 TIP3 8194 31.956 5.668 65.242 1.00 0.00 TIP3 H +ATOM 48849 OH2 TIP3 8195 32.441 1.412 57.922 1.00 0.00 TIP3 O +ATOM 48850 H1 TIP3 8195 33.018 0.946 58.554 1.00 0.00 TIP3 H +ATOM 48851 H2 TIP3 8195 31.565 1.014 58.048 1.00 0.00 TIP3 H +ATOM 48852 OH2 TIP3 8196 32.008 3.087 62.821 1.00 0.00 TIP3 O +ATOM 48853 H1 TIP3 8196 32.236 2.160 63.080 1.00 0.00 TIP3 H +ATOM 48854 H2 TIP3 8196 32.883 3.368 62.532 1.00 0.00 TIP3 H +ATOM 48855 OH2 TIP3 8197 32.836 -0.047 62.712 1.00 0.00 TIP3 O +ATOM 48856 H1 TIP3 8197 32.833 -0.103 63.687 1.00 0.00 TIP3 H +ATOM 48857 H2 TIP3 8197 31.991 -0.495 62.517 1.00 0.00 TIP3 H +ATOM 48858 OH2 TIP3 8198 34.503 0.279 59.513 1.00 0.00 TIP3 O +ATOM 48859 H1 TIP3 8198 34.882 -0.442 58.973 1.00 0.00 TIP3 H +ATOM 48860 H2 TIP3 8198 35.220 0.929 59.578 1.00 0.00 TIP3 H +ATOM 48861 OH2 TIP3 8199 16.583 0.401 62.888 1.00 0.00 TIP3 O +ATOM 48862 H1 TIP3 8199 15.615 0.351 62.712 1.00 0.00 TIP3 H +ATOM 48863 H2 TIP3 8199 16.856 0.994 62.200 1.00 0.00 TIP3 H +ATOM 48864 OH2 TIP3 8200 31.772 15.755 64.376 1.00 0.00 TIP3 O +ATOM 48865 H1 TIP3 8200 32.357 15.131 63.909 1.00 0.00 TIP3 H +ATOM 48866 H2 TIP3 8200 32.068 15.750 65.293 1.00 0.00 TIP3 H +ATOM 48867 OH2 TIP3 8201 18.032 -1.820 60.518 1.00 0.00 TIP3 O +ATOM 48868 H1 TIP3 8201 18.434 -1.148 59.947 1.00 0.00 TIP3 H +ATOM 48869 H2 TIP3 8201 17.289 -1.399 60.979 1.00 0.00 TIP3 H +ATOM 48870 OH2 TIP3 8202 23.725 -1.177 64.744 1.00 0.00 TIP3 O +ATOM 48871 H1 TIP3 8202 24.637 -1.304 64.409 1.00 0.00 TIP3 H +ATOM 48872 H2 TIP3 8202 23.505 -1.941 65.263 1.00 0.00 TIP3 H +ATOM 48873 OH2 TIP3 8203 30.758 -1.520 61.916 1.00 0.00 TIP3 O +ATOM 48874 H1 TIP3 8203 30.019 -0.900 61.805 1.00 0.00 TIP3 H +ATOM 48875 H2 TIP3 8203 30.306 -2.341 62.190 1.00 0.00 TIP3 H +ATOM 48876 OH2 TIP3 8204 18.083 14.307 61.512 1.00 0.00 TIP3 O +ATOM 48877 H1 TIP3 8204 17.327 14.203 60.892 1.00 0.00 TIP3 H +ATOM 48878 H2 TIP3 8204 17.868 15.223 61.763 1.00 0.00 TIP3 H +ATOM 48879 OH2 TIP3 8205 19.887 0.254 59.597 1.00 0.00 TIP3 O +ATOM 48880 H1 TIP3 8205 20.376 -0.516 59.292 1.00 0.00 TIP3 H +ATOM 48881 H2 TIP3 8205 20.659 0.737 60.006 1.00 0.00 TIP3 H +ATOM 48882 OH2 TIP3 8206 25.209 0.703 61.410 1.00 0.00 TIP3 O +ATOM 48883 H1 TIP3 8206 25.020 -0.077 61.964 1.00 0.00 TIP3 H +ATOM 48884 H2 TIP3 8206 25.028 1.442 62.016 1.00 0.00 TIP3 H +ATOM 48885 OH2 TIP3 8207 26.720 15.674 59.832 1.00 0.00 TIP3 O +ATOM 48886 H1 TIP3 8207 27.710 15.666 59.757 1.00 0.00 TIP3 H +ATOM 48887 H2 TIP3 8207 26.597 15.019 59.109 1.00 0.00 TIP3 H +ATOM 48888 OH2 TIP3 8208 33.573 14.933 62.638 1.00 0.00 TIP3 O +ATOM 48889 H1 TIP3 8208 33.348 14.203 62.021 1.00 0.00 TIP3 H +ATOM 48890 H2 TIP3 8208 33.425 15.724 62.064 1.00 0.00 TIP3 H +ATOM 48891 OH2 TIP3 8209 19.784 15.196 58.495 1.00 0.00 TIP3 O +ATOM 48892 H1 TIP3 8209 19.453 15.538 59.338 1.00 0.00 TIP3 H +ATOM 48893 H2 TIP3 8209 20.546 14.616 58.618 1.00 0.00 TIP3 H +ATOM 48894 OH2 TIP3 8210 35.910 4.449 63.819 1.00 0.00 TIP3 O +ATOM 48895 H1 TIP3 8210 35.690 5.371 63.594 1.00 0.00 TIP3 H +ATOM 48896 H2 TIP3 8210 35.478 3.989 63.089 1.00 0.00 TIP3 H +ATOM 48897 OH2 TIP3 8211 36.750 10.050 62.083 1.00 0.00 TIP3 O +ATOM 48898 H1 TIP3 8211 36.409 10.418 61.251 1.00 0.00 TIP3 H +ATOM 48899 H2 TIP3 8211 36.832 10.880 62.604 1.00 0.00 TIP3 H +ATOM 48900 OH2 TIP3 8212 39.870 6.901 62.630 1.00 0.00 TIP3 O +ATOM 48901 H1 TIP3 8212 39.525 7.658 62.113 1.00 0.00 TIP3 H +ATOM 48902 H2 TIP3 8212 39.240 6.200 62.454 1.00 0.00 TIP3 H +ATOM 48903 OH2 TIP3 8213 39.261 13.920 63.750 1.00 0.00 TIP3 O +ATOM 48904 H1 TIP3 8213 39.429 14.060 64.684 1.00 0.00 TIP3 H +ATOM 48905 H2 TIP3 8213 38.378 14.333 63.813 1.00 0.00 TIP3 H +ATOM 48906 OH2 TIP3 8214 36.646 1.990 60.590 1.00 0.00 TIP3 O +ATOM 48907 H1 TIP3 8214 37.149 2.632 60.055 1.00 0.00 TIP3 H +ATOM 48908 H2 TIP3 8214 35.986 2.603 60.977 1.00 0.00 TIP3 H +ATOM 48909 OH2 TIP3 8215 38.464 3.111 63.702 1.00 0.00 TIP3 O +ATOM 48910 H1 TIP3 8215 37.602 3.354 64.075 1.00 0.00 TIP3 H +ATOM 48911 H2 TIP3 8215 38.665 2.249 64.116 1.00 0.00 TIP3 H +ATOM 48912 OH2 TIP3 8216 -40.352 0.641 64.151 1.00 0.00 TIP3 O +ATOM 48913 H1 TIP3 8216 -40.587 -0.303 64.079 1.00 0.00 TIP3 H +ATOM 48914 H2 TIP3 8216 -39.477 0.557 63.749 1.00 0.00 TIP3 H +ATOM 48915 OH2 TIP3 8217 37.375 6.669 59.301 1.00 0.00 TIP3 O +ATOM 48916 H1 TIP3 8217 37.925 7.296 59.802 1.00 0.00 TIP3 H +ATOM 48917 H2 TIP3 8217 36.459 6.920 59.546 1.00 0.00 TIP3 H +ATOM 48918 OH2 TIP3 8218 38.816 8.603 60.862 1.00 0.00 TIP3 O +ATOM 48919 H1 TIP3 8218 38.082 8.978 61.382 1.00 0.00 TIP3 H +ATOM 48920 H2 TIP3 8218 39.163 9.424 60.491 1.00 0.00 TIP3 H +ATOM 48921 OH2 TIP3 8219 39.099 11.173 59.669 1.00 0.00 TIP3 O +ATOM 48922 H1 TIP3 8219 39.711 11.836 60.026 1.00 0.00 TIP3 H +ATOM 48923 H2 TIP3 8219 39.754 10.739 59.101 1.00 0.00 TIP3 H +ATOM 48924 OH2 TIP3 8220 37.625 3.864 58.862 1.00 0.00 TIP3 O +ATOM 48925 H1 TIP3 8220 37.609 4.825 59.035 1.00 0.00 TIP3 H +ATOM 48926 H2 TIP3 8220 36.751 3.680 58.493 1.00 0.00 TIP3 H +ATOM 48927 OH2 TIP3 8221 37.130 12.376 63.587 1.00 0.00 TIP3 O +ATOM 48928 H1 TIP3 8221 36.451 13.058 63.573 1.00 0.00 TIP3 H +ATOM 48929 H2 TIP3 8221 37.844 12.848 63.106 1.00 0.00 TIP3 H +ATOM 48930 OH2 TIP3 8222 36.507 10.890 59.181 1.00 0.00 TIP3 O +ATOM 48931 H1 TIP3 8222 37.460 10.966 59.415 1.00 0.00 TIP3 H +ATOM 48932 H2 TIP3 8222 36.549 10.240 58.445 1.00 0.00 TIP3 H +ATOM 48933 OH2 TIP3 8223 35.269 16.265 64.176 1.00 0.00 TIP3 O +ATOM 48934 H1 TIP3 8223 34.608 15.785 63.628 1.00 0.00 TIP3 H +ATOM 48935 H2 TIP3 8223 35.597 15.577 64.764 1.00 0.00 TIP3 H +ATOM 48936 OH2 TIP3 8224 35.787 0.227 62.532 1.00 0.00 TIP3 O +ATOM 48937 H1 TIP3 8224 34.829 0.401 62.573 1.00 0.00 TIP3 H +ATOM 48938 H2 TIP3 8224 36.084 0.868 61.872 1.00 0.00 TIP3 H +ATOM 48939 OH2 TIP3 8225 36.850 -1.681 60.583 1.00 0.00 TIP3 O +ATOM 48940 H1 TIP3 8225 37.285 -1.019 59.996 1.00 0.00 TIP3 H +ATOM 48941 H2 TIP3 8225 36.229 -1.104 61.073 1.00 0.00 TIP3 H +ATOM 48942 OH2 TIP3 8226 36.858 14.227 61.585 1.00 0.00 TIP3 O +ATOM 48943 H1 TIP3 8226 36.134 14.200 60.938 1.00 0.00 TIP3 H +ATOM 48944 H2 TIP3 8226 36.858 15.189 61.707 1.00 0.00 TIP3 H +ATOM 48945 OH2 TIP3 8227 38.795 0.112 59.121 1.00 0.00 TIP3 O +ATOM 48946 H1 TIP3 8227 39.383 -0.408 58.528 1.00 0.00 TIP3 H +ATOM 48947 H2 TIP3 8227 39.464 0.553 59.671 1.00 0.00 TIP3 H +ATOM 48948 OH2 TIP3 8228 38.535 15.159 58.472 1.00 0.00 TIP3 O +ATOM 48949 H1 TIP3 8228 38.286 15.499 59.348 1.00 0.00 TIP3 H +ATOM 48950 H2 TIP3 8228 39.370 14.716 58.644 1.00 0.00 TIP3 H +ATOM 48951 OH2 TIP3 8229 -39.420 23.411 63.699 1.00 0.00 TIP3 O +ATOM 48952 H1 TIP3 8229 -39.737 24.326 63.575 1.00 0.00 TIP3 H +ATOM 48953 H2 TIP3 8229 -40.104 22.862 63.295 1.00 0.00 TIP3 H +ATOM 48954 OH2 TIP3 8230 -26.786 20.684 64.269 1.00 0.00 TIP3 O +ATOM 48955 H1 TIP3 8230 -26.542 20.563 65.211 1.00 0.00 TIP3 H +ATOM 48956 H2 TIP3 8230 -26.312 21.476 64.005 1.00 0.00 TIP3 H +ATOM 48957 OH2 TIP3 8231 -28.009 29.218 63.249 1.00 0.00 TIP3 O +ATOM 48958 H1 TIP3 8231 -28.660 28.744 62.716 1.00 0.00 TIP3 H +ATOM 48959 H2 TIP3 8231 -28.557 29.974 63.577 1.00 0.00 TIP3 H +ATOM 48960 OH2 TIP3 8232 -38.712 28.924 62.075 1.00 0.00 TIP3 O +ATOM 48961 H1 TIP3 8232 -39.020 29.269 61.248 1.00 0.00 TIP3 H +ATOM 48962 H2 TIP3 8232 -38.572 29.744 62.582 1.00 0.00 TIP3 H +ATOM 48963 OH2 TIP3 8233 -25.329 29.924 63.839 1.00 0.00 TIP3 O +ATOM 48964 H1 TIP3 8233 -26.094 29.588 63.327 1.00 0.00 TIP3 H +ATOM 48965 H2 TIP3 8233 -25.666 29.825 64.745 1.00 0.00 TIP3 H +ATOM 48966 OH2 TIP3 8234 -29.497 25.737 62.217 1.00 0.00 TIP3 O +ATOM 48967 H1 TIP3 8234 -30.192 26.362 61.891 1.00 0.00 TIP3 H +ATOM 48968 H2 TIP3 8234 -28.819 25.858 61.533 1.00 0.00 TIP3 H +ATOM 48969 OH2 TIP3 8235 -29.429 24.367 59.143 1.00 0.00 TIP3 O +ATOM 48970 H1 TIP3 8235 -28.756 24.349 59.844 1.00 0.00 TIP3 H +ATOM 48971 H2 TIP3 8235 -29.147 23.587 58.651 1.00 0.00 TIP3 H +ATOM 48972 OH2 TIP3 8236 -26.078 25.987 63.113 1.00 0.00 TIP3 O +ATOM 48973 H1 TIP3 8236 -26.915 26.192 63.575 1.00 0.00 TIP3 H +ATOM 48974 H2 TIP3 8236 -25.717 25.172 63.512 1.00 0.00 TIP3 H +ATOM 48975 OH2 TIP3 8237 -27.200 25.178 60.741 1.00 0.00 TIP3 O +ATOM 48976 H1 TIP3 8237 -26.653 25.381 61.522 1.00 0.00 TIP3 H +ATOM 48977 H2 TIP3 8237 -26.737 25.669 60.021 1.00 0.00 TIP3 H +ATOM 48978 OH2 TIP3 8238 -29.094 31.696 63.688 1.00 0.00 TIP3 O +ATOM 48979 H1 TIP3 8238 -28.596 32.140 64.371 1.00 0.00 TIP3 H +ATOM 48980 H2 TIP3 8238 -29.857 32.304 63.575 1.00 0.00 TIP3 H +ATOM 48981 OH2 TIP3 8239 -23.538 16.900 60.613 1.00 0.00 TIP3 O +ATOM 48982 H1 TIP3 8239 -24.469 17.033 60.915 1.00 0.00 TIP3 H +ATOM 48983 H2 TIP3 8239 -23.326 17.790 60.250 1.00 0.00 TIP3 H +ATOM 48984 OH2 TIP3 8240 -35.478 25.659 62.646 1.00 0.00 TIP3 O +ATOM 48985 H1 TIP3 8240 -35.851 26.410 62.164 1.00 0.00 TIP3 H +ATOM 48986 H2 TIP3 8240 -36.114 24.958 62.490 1.00 0.00 TIP3 H +ATOM 48987 OH2 TIP3 8241 -22.362 31.214 59.074 1.00 0.00 TIP3 O +ATOM 48988 H1 TIP3 8241 -22.172 32.166 59.182 1.00 0.00 TIP3 H +ATOM 48989 H2 TIP3 8241 -21.433 30.902 59.030 1.00 0.00 TIP3 H +ATOM 48990 OH2 TIP3 8242 -30.012 34.802 62.708 1.00 0.00 TIP3 O +ATOM 48991 H1 TIP3 8242 -30.114 34.695 61.746 1.00 0.00 TIP3 H +ATOM 48992 H2 TIP3 8242 -30.001 35.765 62.831 1.00 0.00 TIP3 H +ATOM 48993 OH2 TIP3 8243 -36.273 33.117 63.787 1.00 0.00 TIP3 O +ATOM 48994 H1 TIP3 8243 -36.108 33.099 64.737 1.00 0.00 TIP3 H +ATOM 48995 H2 TIP3 8243 -37.197 33.338 63.908 1.00 0.00 TIP3 H +ATOM 48996 OH2 TIP3 8244 -26.969 33.977 59.638 1.00 0.00 TIP3 O +ATOM 48997 H1 TIP3 8244 -26.483 33.211 59.242 1.00 0.00 TIP3 H +ATOM 48998 H2 TIP3 8244 -26.928 33.780 60.602 1.00 0.00 TIP3 H +ATOM 48999 OH2 TIP3 8245 -27.244 33.910 62.322 1.00 0.00 TIP3 O +ATOM 49000 H1 TIP3 8245 -28.183 34.051 62.560 1.00 0.00 TIP3 H +ATOM 49001 H2 TIP3 8245 -26.967 33.317 63.032 1.00 0.00 TIP3 H +ATOM 49002 OH2 TIP3 8246 -25.762 26.206 58.636 1.00 0.00 TIP3 O +ATOM 49003 H1 TIP3 8246 -25.799 26.016 57.675 1.00 0.00 TIP3 H +ATOM 49004 H2 TIP3 8246 -24.885 26.633 58.667 1.00 0.00 TIP3 H +ATOM 49005 OH2 TIP3 8247 -30.158 20.129 59.086 1.00 0.00 TIP3 O +ATOM 49006 H1 TIP3 8247 -30.499 20.074 59.988 1.00 0.00 TIP3 H +ATOM 49007 H2 TIP3 8247 -30.461 19.263 58.754 1.00 0.00 TIP3 H +ATOM 49008 OH2 TIP3 8248 -34.405 23.034 64.291 1.00 0.00 TIP3 O +ATOM 49009 H1 TIP3 8248 -35.326 22.693 64.265 1.00 0.00 TIP3 H +ATOM 49010 H2 TIP3 8248 -34.046 22.612 63.489 1.00 0.00 TIP3 H +ATOM 49011 OH2 TIP3 8249 -28.781 23.501 63.416 1.00 0.00 TIP3 O +ATOM 49012 H1 TIP3 8249 -29.239 24.265 62.979 1.00 0.00 TIP3 H +ATOM 49013 H2 TIP3 8249 -28.162 23.264 62.711 1.00 0.00 TIP3 H +ATOM 49014 OH2 TIP3 8250 -33.377 20.446 58.242 1.00 0.00 TIP3 O +ATOM 49015 H1 TIP3 8250 -33.898 20.065 58.973 1.00 0.00 TIP3 H +ATOM 49016 H2 TIP3 8250 -34.046 20.927 57.732 1.00 0.00 TIP3 H +ATOM 49017 OH2 TIP3 8251 -38.791 21.014 60.764 1.00 0.00 TIP3 O +ATOM 49018 H1 TIP3 8251 -38.231 21.567 60.176 1.00 0.00 TIP3 H +ATOM 49019 H2 TIP3 8251 -39.490 21.612 61.032 1.00 0.00 TIP3 H +ATOM 49020 OH2 TIP3 8252 -36.786 21.862 63.671 1.00 0.00 TIP3 O +ATOM 49021 H1 TIP3 8252 -37.595 22.227 64.100 1.00 0.00 TIP3 H +ATOM 49022 H2 TIP3 8252 -36.742 20.963 64.032 1.00 0.00 TIP3 H +ATOM 49023 OH2 TIP3 8253 -33.325 22.070 62.082 1.00 0.00 TIP3 O +ATOM 49024 H1 TIP3 8253 -32.383 22.264 62.209 1.00 0.00 TIP3 H +ATOM 49025 H2 TIP3 8253 -33.641 22.742 61.439 1.00 0.00 TIP3 H +ATOM 49026 OH2 TIP3 8254 -34.618 23.159 59.689 1.00 0.00 TIP3 O +ATOM 49027 H1 TIP3 8254 -35.168 22.864 58.943 1.00 0.00 TIP3 H +ATOM 49028 H2 TIP3 8254 -33.867 23.539 59.202 1.00 0.00 TIP3 H +ATOM 49029 OH2 TIP3 8255 -35.554 19.340 63.861 1.00 0.00 TIP3 O +ATOM 49030 H1 TIP3 8255 -35.880 18.457 63.694 1.00 0.00 TIP3 H +ATOM 49031 H2 TIP3 8255 -34.789 19.385 63.271 1.00 0.00 TIP3 H +ATOM 49032 OH2 TIP3 8256 -31.285 27.721 61.699 1.00 0.00 TIP3 O +ATOM 49033 H1 TIP3 8256 -32.103 27.421 61.224 1.00 0.00 TIP3 H +ATOM 49034 H2 TIP3 8256 -31.611 27.911 62.610 1.00 0.00 TIP3 H +ATOM 49035 OH2 TIP3 8257 -27.551 20.593 59.791 1.00 0.00 TIP3 O +ATOM 49036 H1 TIP3 8257 -28.462 20.825 59.531 1.00 0.00 TIP3 H +ATOM 49037 H2 TIP3 8257 -27.176 21.433 60.150 1.00 0.00 TIP3 H +ATOM 49038 OH2 TIP3 8258 -26.764 22.546 61.284 1.00 0.00 TIP3 O +ATOM 49039 H1 TIP3 8258 -25.908 22.392 61.737 1.00 0.00 TIP3 H +ATOM 49040 H2 TIP3 8258 -26.617 23.389 60.822 1.00 0.00 TIP3 H +ATOM 49041 OH2 TIP3 8259 -29.258 29.265 60.566 1.00 0.00 TIP3 O +ATOM 49042 H1 TIP3 8259 -29.619 30.109 60.917 1.00 0.00 TIP3 H +ATOM 49043 H2 TIP3 8259 -29.999 28.653 60.761 1.00 0.00 TIP3 H +ATOM 49044 OH2 TIP3 8260 -21.892 22.697 61.163 1.00 0.00 TIP3 O +ATOM 49045 H1 TIP3 8260 -22.442 22.433 60.399 1.00 0.00 TIP3 H +ATOM 49046 H2 TIP3 8260 -21.842 23.655 60.930 1.00 0.00 TIP3 H +ATOM 49047 OH2 TIP3 8261 -23.554 31.483 61.555 1.00 0.00 TIP3 O +ATOM 49048 H1 TIP3 8261 -23.986 30.658 61.797 1.00 0.00 TIP3 H +ATOM 49049 H2 TIP3 8261 -23.321 31.336 60.628 1.00 0.00 TIP3 H +ATOM 49050 OH2 TIP3 8262 -38.135 25.513 59.274 1.00 0.00 TIP3 O +ATOM 49051 H1 TIP3 8262 -37.491 26.085 59.749 1.00 0.00 TIP3 H +ATOM 49052 H2 TIP3 8262 -38.952 25.851 59.647 1.00 0.00 TIP3 H +ATOM 49053 OH2 TIP3 8263 -32.345 28.174 64.133 1.00 0.00 TIP3 O +ATOM 49054 H1 TIP3 8263 -32.690 29.085 64.256 1.00 0.00 TIP3 H +ATOM 49055 H2 TIP3 8263 -32.804 27.730 64.851 1.00 0.00 TIP3 H +ATOM 49056 OH2 TIP3 8264 -33.670 33.364 63.738 1.00 0.00 TIP3 O +ATOM 49057 H1 TIP3 8264 -34.652 33.375 63.783 1.00 0.00 TIP3 H +ATOM 49058 H2 TIP3 8264 -33.396 34.217 64.103 1.00 0.00 TIP3 H +ATOM 49059 OH2 TIP3 8265 -26.155 29.607 59.308 1.00 0.00 TIP3 O +ATOM 49060 H1 TIP3 8265 -25.829 29.158 60.121 1.00 0.00 TIP3 H +ATOM 49061 H2 TIP3 8265 -27.099 29.392 59.431 1.00 0.00 TIP3 H +ATOM 49062 OH2 TIP3 8266 -21.650 33.889 59.614 1.00 0.00 TIP3 O +ATOM 49063 H1 TIP3 8266 -20.951 34.536 59.400 1.00 0.00 TIP3 H +ATOM 49064 H2 TIP3 8266 -22.372 34.499 59.881 1.00 0.00 TIP3 H +ATOM 49065 OH2 TIP3 8267 -25.309 28.225 61.509 1.00 0.00 TIP3 O +ATOM 49066 H1 TIP3 8267 -25.648 27.512 62.077 1.00 0.00 TIP3 H +ATOM 49067 H2 TIP3 8267 -24.373 28.263 61.761 1.00 0.00 TIP3 H +ATOM 49068 OH2 TIP3 8268 -31.958 30.696 57.866 1.00 0.00 TIP3 O +ATOM 49069 H1 TIP3 8268 -31.891 29.923 57.283 1.00 0.00 TIP3 H +ATOM 49070 H2 TIP3 8268 -32.445 30.267 58.613 1.00 0.00 TIP3 H +ATOM 49071 OH2 TIP3 8269 -32.427 30.410 60.594 1.00 0.00 TIP3 O +ATOM 49072 H1 TIP3 8269 -32.970 29.699 60.959 1.00 0.00 TIP3 H +ATOM 49073 H2 TIP3 8269 -33.027 31.173 60.726 1.00 0.00 TIP3 H +ATOM 49074 OH2 TIP3 8270 -36.810 27.404 60.817 1.00 0.00 TIP3 O +ATOM 49075 H1 TIP3 8270 -37.374 27.896 61.443 1.00 0.00 TIP3 H +ATOM 49076 H2 TIP3 8270 -36.154 28.070 60.496 1.00 0.00 TIP3 H +ATOM 49077 OH2 TIP3 8271 -28.132 19.705 62.219 1.00 0.00 TIP3 O +ATOM 49078 H1 TIP3 8271 -27.851 20.095 61.363 1.00 0.00 TIP3 H +ATOM 49079 H2 TIP3 8271 -27.514 20.150 62.836 1.00 0.00 TIP3 H +ATOM 49080 OH2 TIP3 8272 -30.291 31.970 61.154 1.00 0.00 TIP3 O +ATOM 49081 H1 TIP3 8272 -31.230 32.265 61.102 1.00 0.00 TIP3 H +ATOM 49082 H2 TIP3 8272 -29.899 32.441 60.419 1.00 0.00 TIP3 H +ATOM 49083 OH2 TIP3 8273 -30.815 21.385 63.078 1.00 0.00 TIP3 O +ATOM 49084 H1 TIP3 8273 -30.082 22.030 63.094 1.00 0.00 TIP3 H +ATOM 49085 H2 TIP3 8273 -31.138 21.427 63.989 1.00 0.00 TIP3 H +ATOM 49086 OH2 TIP3 8274 -29.782 18.665 64.083 1.00 0.00 TIP3 O +ATOM 49087 H1 TIP3 8274 -30.101 19.438 64.575 1.00 0.00 TIP3 H +ATOM 49088 H2 TIP3 8274 -29.074 19.127 63.570 1.00 0.00 TIP3 H +ATOM 49089 OH2 TIP3 8275 -33.023 32.912 61.051 1.00 0.00 TIP3 O +ATOM 49090 H1 TIP3 8275 -32.932 33.718 60.498 1.00 0.00 TIP3 H +ATOM 49091 H2 TIP3 8275 -33.293 33.262 61.922 1.00 0.00 TIP3 H +ATOM 49092 OH2 TIP3 8276 -34.395 19.586 60.696 1.00 0.00 TIP3 O +ATOM 49093 H1 TIP3 8276 -34.445 20.513 60.996 1.00 0.00 TIP3 H +ATOM 49094 H2 TIP3 8276 -33.440 19.425 60.831 1.00 0.00 TIP3 H +ATOM 49095 OH2 TIP3 8277 -36.549 30.784 59.746 1.00 0.00 TIP3 O +ATOM 49096 H1 TIP3 8277 -35.692 30.820 60.220 1.00 0.00 TIP3 H +ATOM 49097 H2 TIP3 8277 -36.207 30.039 59.196 1.00 0.00 TIP3 H +ATOM 49098 OH2 TIP3 8278 -37.853 22.683 58.881 1.00 0.00 TIP3 O +ATOM 49099 H1 TIP3 8278 -37.804 23.639 59.045 1.00 0.00 TIP3 H +ATOM 49100 H2 TIP3 8278 -38.732 22.552 58.525 1.00 0.00 TIP3 H +ATOM 49101 OH2 TIP3 8279 -38.129 31.239 63.589 1.00 0.00 TIP3 O +ATOM 49102 H1 TIP3 8279 -38.886 31.838 63.619 1.00 0.00 TIP3 H +ATOM 49103 H2 TIP3 8279 -37.500 31.799 63.090 1.00 0.00 TIP3 H +ATOM 49104 OH2 TIP3 8280 -29.951 32.536 58.000 1.00 0.00 TIP3 O +ATOM 49105 H1 TIP3 8280 -30.642 31.877 58.233 1.00 0.00 TIP3 H +ATOM 49106 H2 TIP3 8280 -29.233 31.929 57.748 1.00 0.00 TIP3 H +ATOM 49107 OH2 TIP3 8281 -25.418 32.217 58.401 1.00 0.00 TIP3 O +ATOM 49108 H1 TIP3 8281 -25.116 31.382 58.777 1.00 0.00 TIP3 H +ATOM 49109 H2 TIP3 8281 -24.814 32.368 57.636 1.00 0.00 TIP3 H +ATOM 49110 OH2 TIP3 8282 -34.426 27.101 57.250 1.00 0.00 TIP3 O +ATOM 49111 H1 TIP3 8282 -34.550 27.222 58.219 1.00 0.00 TIP3 H +ATOM 49112 H2 TIP3 8282 -33.773 27.825 57.197 1.00 0.00 TIP3 H +ATOM 49113 OH2 TIP3 8283 -29.096 29.303 57.785 1.00 0.00 TIP3 O +ATOM 49114 H1 TIP3 8283 -29.391 29.368 58.711 1.00 0.00 TIP3 H +ATOM 49115 H2 TIP3 8283 -29.312 28.353 57.616 1.00 0.00 TIP3 H +ATOM 49116 OH2 TIP3 8284 -33.234 26.133 60.507 1.00 0.00 TIP3 O +ATOM 49117 H1 TIP3 8284 -33.928 25.666 60.988 1.00 0.00 TIP3 H +ATOM 49118 H2 TIP3 8284 -33.031 25.551 59.746 1.00 0.00 TIP3 H +ATOM 49119 OH2 TIP3 8285 -32.281 24.359 58.632 1.00 0.00 TIP3 O +ATOM 49120 H1 TIP3 8285 -32.432 24.458 57.668 1.00 0.00 TIP3 H +ATOM 49121 H2 TIP3 8285 -31.315 24.505 58.703 1.00 0.00 TIP3 H +ATOM 49122 OH2 TIP3 8286 -23.012 26.678 58.006 1.00 0.00 TIP3 O +ATOM 49123 H1 TIP3 8286 -23.133 26.436 57.077 1.00 0.00 TIP3 H +ATOM 49124 H2 TIP3 8286 -22.801 27.642 57.959 1.00 0.00 TIP3 H +ATOM 49125 OH2 TIP3 8287 -32.444 35.128 59.700 1.00 0.00 TIP3 O +ATOM 49126 H1 TIP3 8287 -31.475 35.187 59.790 1.00 0.00 TIP3 H +ATOM 49127 H2 TIP3 8287 -32.557 35.695 58.927 1.00 0.00 TIP3 H +ATOM 49128 OH2 TIP3 8288 -38.763 29.712 59.027 1.00 0.00 TIP3 O +ATOM 49129 H1 TIP3 8288 -37.854 29.897 59.358 1.00 0.00 TIP3 H +ATOM 49130 H2 TIP3 8288 -38.651 28.975 58.392 1.00 0.00 TIP3 H +ATOM 49131 OH2 TIP3 8289 40.197 35.374 64.172 1.00 0.00 TIP3 O +ATOM 49132 H1 TIP3 8289 39.543 34.825 63.717 1.00 0.00 TIP3 H +ATOM 49133 H2 TIP3 8289 40.555 34.721 64.770 1.00 0.00 TIP3 H +ATOM 49134 OH2 TIP3 8290 -22.480 27.832 62.399 1.00 0.00 TIP3 O +ATOM 49135 H1 TIP3 8290 -21.696 28.059 61.850 1.00 0.00 TIP3 H +ATOM 49136 H2 TIP3 8290 -22.458 26.862 62.396 1.00 0.00 TIP3 H +ATOM 49137 OH2 TIP3 8291 -21.996 25.487 63.723 1.00 0.00 TIP3 O +ATOM 49138 H1 TIP3 8291 -22.799 25.006 64.023 1.00 0.00 TIP3 H +ATOM 49139 H2 TIP3 8291 -21.497 25.529 64.557 1.00 0.00 TIP3 H +ATOM 49140 OH2 TIP3 8292 -22.078 25.390 60.490 1.00 0.00 TIP3 O +ATOM 49141 H1 TIP3 8292 -22.355 25.730 59.608 1.00 0.00 TIP3 H +ATOM 49142 H2 TIP3 8292 -21.657 26.239 60.732 1.00 0.00 TIP3 H +ATOM 49143 OH2 TIP3 8293 -23.457 22.779 58.760 1.00 0.00 TIP3 O +ATOM 49144 H1 TIP3 8293 -23.255 23.426 58.077 1.00 0.00 TIP3 H +ATOM 49145 H2 TIP3 8293 -23.542 21.951 58.243 1.00 0.00 TIP3 H +ATOM 49146 OH2 TIP3 8294 -24.319 24.312 64.339 1.00 0.00 TIP3 O +ATOM 49147 H1 TIP3 8294 -24.553 23.360 64.256 1.00 0.00 TIP3 H +ATOM 49148 H2 TIP3 8294 -24.659 24.519 65.236 1.00 0.00 TIP3 H +ATOM 49149 OH2 TIP3 8295 -24.175 20.278 57.923 1.00 0.00 TIP3 O +ATOM 49150 H1 TIP3 8295 -23.555 19.841 58.528 1.00 0.00 TIP3 H +ATOM 49151 H2 TIP3 8295 -25.017 19.828 58.080 1.00 0.00 TIP3 H +ATOM 49152 OH2 TIP3 8296 -24.560 21.927 62.856 1.00 0.00 TIP3 O +ATOM 49153 H1 TIP3 8296 -24.353 20.983 63.028 1.00 0.00 TIP3 H +ATOM 49154 H2 TIP3 8296 -23.694 22.215 62.541 1.00 0.00 TIP3 H +ATOM 49155 OH2 TIP3 8297 -23.733 18.853 62.838 1.00 0.00 TIP3 O +ATOM 49156 H1 TIP3 8297 -23.794 18.702 63.788 1.00 0.00 TIP3 H +ATOM 49157 H2 TIP3 8297 -24.552 18.408 62.524 1.00 0.00 TIP3 H +ATOM 49158 OH2 TIP3 8298 -22.066 19.095 59.546 1.00 0.00 TIP3 O +ATOM 49159 H1 TIP3 8298 -21.643 18.472 58.924 1.00 0.00 TIP3 H +ATOM 49160 H2 TIP3 8298 -21.437 19.834 59.506 1.00 0.00 TIP3 H +ATOM 49161 OH2 TIP3 8299 -39.886 18.881 61.725 1.00 0.00 TIP3 O +ATOM 49162 H1 TIP3 8299 -40.546 19.229 62.355 1.00 0.00 TIP3 H +ATOM 49163 H2 TIP3 8299 -39.290 19.664 61.633 1.00 0.00 TIP3 H +ATOM 49164 OH2 TIP3 8300 -24.805 34.641 64.296 1.00 0.00 TIP3 O +ATOM 49165 H1 TIP3 8300 -24.269 33.949 63.877 1.00 0.00 TIP3 H +ATOM 49166 H2 TIP3 8300 -24.550 34.598 65.228 1.00 0.00 TIP3 H +ATOM 49167 OH2 TIP3 8301 -38.439 17.066 60.536 1.00 0.00 TIP3 O +ATOM 49168 H1 TIP3 8301 -38.008 17.767 60.020 1.00 0.00 TIP3 H +ATOM 49169 H2 TIP3 8301 -39.048 17.620 61.087 1.00 0.00 TIP3 H +ATOM 49170 OH2 TIP3 8302 -32.909 17.423 64.602 1.00 0.00 TIP3 O +ATOM 49171 H1 TIP3 8302 -32.031 17.724 64.868 1.00 0.00 TIP3 H +ATOM 49172 H2 TIP3 8302 -33.298 17.038 65.398 1.00 0.00 TIP3 H +ATOM 49173 OH2 TIP3 8303 -25.807 17.380 61.932 1.00 0.00 TIP3 O +ATOM 49174 H1 TIP3 8303 -26.582 17.945 61.805 1.00 0.00 TIP3 H +ATOM 49175 H2 TIP3 8303 -26.210 16.517 62.186 1.00 0.00 TIP3 H +ATOM 49176 OH2 TIP3 8304 -38.644 33.123 61.586 1.00 0.00 TIP3 O +ATOM 49177 H1 TIP3 8304 -39.236 33.086 60.839 1.00 0.00 TIP3 H +ATOM 49178 H2 TIP3 8304 -38.591 34.074 61.717 1.00 0.00 TIP3 H +ATOM 49179 OH2 TIP3 8305 -36.706 19.054 59.000 1.00 0.00 TIP3 O +ATOM 49180 H1 TIP3 8305 -36.148 18.442 58.491 1.00 0.00 TIP3 H +ATOM 49181 H2 TIP3 8305 -36.050 19.386 59.633 1.00 0.00 TIP3 H +ATOM 49182 OH2 TIP3 8306 -31.740 19.441 61.442 1.00 0.00 TIP3 O +ATOM 49183 H1 TIP3 8306 -31.264 19.060 62.172 1.00 0.00 TIP3 H +ATOM 49184 H2 TIP3 8306 -31.647 20.358 61.782 1.00 0.00 TIP3 H +ATOM 49185 OH2 TIP3 8307 -29.748 34.379 59.871 1.00 0.00 TIP3 O +ATOM 49186 H1 TIP3 8307 -28.802 34.523 59.706 1.00 0.00 TIP3 H +ATOM 49187 H2 TIP3 8307 -29.944 33.822 59.089 1.00 0.00 TIP3 H +ATOM 49188 OH2 TIP3 8308 -22.911 33.792 62.622 1.00 0.00 TIP3 O +ATOM 49189 H1 TIP3 8308 -23.164 33.027 62.051 1.00 0.00 TIP3 H +ATOM 49190 H2 TIP3 8308 -23.117 34.560 62.044 1.00 0.00 TIP3 H +ATOM 49191 OH2 TIP3 8309 -36.843 34.062 58.482 1.00 0.00 TIP3 O +ATOM 49192 H1 TIP3 8309 -37.085 34.329 59.381 1.00 0.00 TIP3 H +ATOM 49193 H2 TIP3 8309 -36.038 33.533 58.657 1.00 0.00 TIP3 H +ATOM 49194 OH2 TIP3 8310 -20.695 23.272 63.830 1.00 0.00 TIP3 O +ATOM 49195 H1 TIP3 8310 -20.932 24.172 63.559 1.00 0.00 TIP3 H +ATOM 49196 H2 TIP3 8310 -21.047 22.789 63.070 1.00 0.00 TIP3 H +ATOM 49197 OH2 TIP3 8311 -8.100 21.073 64.938 1.00 0.00 TIP3 O +ATOM 49198 H1 TIP3 8311 -7.427 20.524 65.360 1.00 0.00 TIP3 H +ATOM 49199 H2 TIP3 8311 -7.669 21.273 64.088 1.00 0.00 TIP3 H +ATOM 49200 OH2 TIP3 8312 -9.166 29.227 63.209 1.00 0.00 TIP3 O +ATOM 49201 H1 TIP3 8312 -9.847 28.731 62.732 1.00 0.00 TIP3 H +ATOM 49202 H2 TIP3 8312 -9.695 29.963 63.591 1.00 0.00 TIP3 H +ATOM 49203 OH2 TIP3 8313 -19.725 29.028 62.376 1.00 0.00 TIP3 O +ATOM 49204 H1 TIP3 8313 -20.035 29.096 61.439 1.00 0.00 TIP3 H +ATOM 49205 H2 TIP3 8313 -19.747 29.973 62.626 1.00 0.00 TIP3 H +ATOM 49206 OH2 TIP3 8314 -6.460 29.906 63.731 1.00 0.00 TIP3 O +ATOM 49207 H1 TIP3 8314 -7.257 29.556 63.293 1.00 0.00 TIP3 H +ATOM 49208 H2 TIP3 8314 -6.753 29.842 64.665 1.00 0.00 TIP3 H +ATOM 49209 OH2 TIP3 8315 -10.680 25.794 62.252 1.00 0.00 TIP3 O +ATOM 49210 H1 TIP3 8315 -11.349 26.400 61.874 1.00 0.00 TIP3 H +ATOM 49211 H2 TIP3 8315 -9.971 25.829 61.572 1.00 0.00 TIP3 H +ATOM 49212 OH2 TIP3 8316 -10.554 24.422 59.080 1.00 0.00 TIP3 O +ATOM 49213 H1 TIP3 8316 -9.978 24.338 59.860 1.00 0.00 TIP3 H +ATOM 49214 H2 TIP3 8316 -10.288 23.592 58.658 1.00 0.00 TIP3 H +ATOM 49215 OH2 TIP3 8317 -7.210 26.008 63.137 1.00 0.00 TIP3 O +ATOM 49216 H1 TIP3 8317 -8.065 26.126 63.594 1.00 0.00 TIP3 H +ATOM 49217 H2 TIP3 8317 -6.808 25.178 63.476 1.00 0.00 TIP3 H +ATOM 49218 OH2 TIP3 8318 -8.447 25.448 60.848 1.00 0.00 TIP3 O +ATOM 49219 H1 TIP3 8318 -7.802 25.444 61.576 1.00 0.00 TIP3 H +ATOM 49220 H2 TIP3 8318 -7.909 25.692 60.059 1.00 0.00 TIP3 H +ATOM 49221 OH2 TIP3 8319 -10.219 31.749 63.637 1.00 0.00 TIP3 O +ATOM 49222 H1 TIP3 8319 -9.746 32.101 64.392 1.00 0.00 TIP3 H +ATOM 49223 H2 TIP3 8319 -11.028 32.300 63.618 1.00 0.00 TIP3 H +ATOM 49224 OH2 TIP3 8320 -4.639 16.795 60.611 1.00 0.00 TIP3 O +ATOM 49225 H1 TIP3 8320 -5.539 16.973 60.968 1.00 0.00 TIP3 H +ATOM 49226 H2 TIP3 8320 -4.398 17.695 60.315 1.00 0.00 TIP3 H +ATOM 49227 OH2 TIP3 8321 -16.653 25.606 62.653 1.00 0.00 TIP3 O +ATOM 49228 H1 TIP3 8321 -16.955 26.381 62.134 1.00 0.00 TIP3 H +ATOM 49229 H2 TIP3 8321 -17.270 24.912 62.427 1.00 0.00 TIP3 H +ATOM 49230 OH2 TIP3 8322 -3.462 31.265 58.979 1.00 0.00 TIP3 O +ATOM 49231 H1 TIP3 8322 -3.242 32.128 59.355 1.00 0.00 TIP3 H +ATOM 49232 H2 TIP3 8322 -2.582 30.837 59.093 1.00 0.00 TIP3 H +ATOM 49233 OH2 TIP3 8323 -11.249 34.735 62.704 1.00 0.00 TIP3 O +ATOM 49234 H1 TIP3 8323 -11.275 34.663 61.730 1.00 0.00 TIP3 H +ATOM 49235 H2 TIP3 8323 -11.157 35.698 62.818 1.00 0.00 TIP3 H +ATOM 49236 OH2 TIP3 8324 -17.386 33.176 63.791 1.00 0.00 TIP3 O +ATOM 49237 H1 TIP3 8324 -17.217 33.057 64.735 1.00 0.00 TIP3 H +ATOM 49238 H2 TIP3 8324 -18.328 33.298 63.927 1.00 0.00 TIP3 H +ATOM 49239 OH2 TIP3 8325 -8.046 34.004 59.689 1.00 0.00 TIP3 O +ATOM 49240 H1 TIP3 8325 -7.725 33.190 59.252 1.00 0.00 TIP3 H +ATOM 49241 H2 TIP3 8325 -8.086 33.740 60.628 1.00 0.00 TIP3 H +ATOM 49242 OH2 TIP3 8326 -8.392 33.880 62.436 1.00 0.00 TIP3 O +ATOM 49243 H1 TIP3 8326 -9.358 33.983 62.531 1.00 0.00 TIP3 H +ATOM 49244 H2 TIP3 8326 -8.213 33.153 63.041 1.00 0.00 TIP3 H +ATOM 49245 OH2 TIP3 8327 -7.060 26.078 58.782 1.00 0.00 TIP3 O +ATOM 49246 H1 TIP3 8327 -7.078 25.734 57.870 1.00 0.00 TIP3 H +ATOM 49247 H2 TIP3 8327 -6.181 26.457 58.959 1.00 0.00 TIP3 H +ATOM 49248 OH2 TIP3 8328 -11.376 20.148 59.047 1.00 0.00 TIP3 O +ATOM 49249 H1 TIP3 8328 -11.613 20.060 59.984 1.00 0.00 TIP3 H +ATOM 49250 H2 TIP3 8328 -11.603 19.244 58.771 1.00 0.00 TIP3 H +ATOM 49251 OH2 TIP3 8329 -15.569 23.002 64.320 1.00 0.00 TIP3 O +ATOM 49252 H1 TIP3 8329 -16.490 22.681 64.226 1.00 0.00 TIP3 H +ATOM 49253 H2 TIP3 8329 -15.162 22.610 63.526 1.00 0.00 TIP3 H +ATOM 49254 OH2 TIP3 8330 -9.979 23.506 63.382 1.00 0.00 TIP3 O +ATOM 49255 H1 TIP3 8330 -10.379 24.291 62.940 1.00 0.00 TIP3 H +ATOM 49256 H2 TIP3 8330 -9.315 23.238 62.738 1.00 0.00 TIP3 H +ATOM 49257 OH2 TIP3 8331 -14.520 20.483 58.218 1.00 0.00 TIP3 O +ATOM 49258 H1 TIP3 8331 -15.000 20.053 58.956 1.00 0.00 TIP3 H +ATOM 49259 H2 TIP3 8331 -15.236 20.890 57.712 1.00 0.00 TIP3 H +ATOM 49260 OH2 TIP3 8332 -19.968 20.867 60.699 1.00 0.00 TIP3 O +ATOM 49261 H1 TIP3 8332 -19.404 21.447 60.141 1.00 0.00 TIP3 H +ATOM 49262 H2 TIP3 8332 -20.622 21.529 60.999 1.00 0.00 TIP3 H +ATOM 49263 OH2 TIP3 8333 -17.956 21.962 63.942 1.00 0.00 TIP3 O +ATOM 49264 H1 TIP3 8333 -18.908 22.119 64.001 1.00 0.00 TIP3 H +ATOM 49265 H2 TIP3 8333 -17.838 20.987 63.966 1.00 0.00 TIP3 H +ATOM 49266 OH2 TIP3 8334 -14.523 22.099 62.045 1.00 0.00 TIP3 O +ATOM 49267 H1 TIP3 8334 -13.563 22.218 62.200 1.00 0.00 TIP3 H +ATOM 49268 H2 TIP3 8334 -14.787 22.779 61.395 1.00 0.00 TIP3 H +ATOM 49269 OH2 TIP3 8335 -15.797 23.254 59.654 1.00 0.00 TIP3 O +ATOM 49270 H1 TIP3 8335 -16.340 22.878 58.936 1.00 0.00 TIP3 H +ATOM 49271 H2 TIP3 8335 -14.991 23.487 59.175 1.00 0.00 TIP3 H +ATOM 49272 OH2 TIP3 8336 -16.686 19.392 63.773 1.00 0.00 TIP3 O +ATOM 49273 H1 TIP3 8336 -16.931 18.464 63.760 1.00 0.00 TIP3 H +ATOM 49274 H2 TIP3 8336 -15.843 19.343 63.307 1.00 0.00 TIP3 H +ATOM 49275 OH2 TIP3 8337 -12.431 27.788 61.672 1.00 0.00 TIP3 O +ATOM 49276 H1 TIP3 8337 -13.226 27.392 61.240 1.00 0.00 TIP3 H +ATOM 49277 H2 TIP3 8337 -12.738 27.893 62.607 1.00 0.00 TIP3 H +ATOM 49278 OH2 TIP3 8338 -8.692 20.644 59.624 1.00 0.00 TIP3 O +ATOM 49279 H1 TIP3 8338 -9.639 20.835 59.627 1.00 0.00 TIP3 H +ATOM 49280 H2 TIP3 8338 -8.283 21.404 60.112 1.00 0.00 TIP3 H +ATOM 49281 OH2 TIP3 8339 -7.977 22.947 60.726 1.00 0.00 TIP3 O +ATOM 49282 H1 TIP3 8339 -7.362 22.510 61.360 1.00 0.00 TIP3 H +ATOM 49283 H2 TIP3 8339 -7.703 23.866 60.718 1.00 0.00 TIP3 H +ATOM 49284 OH2 TIP3 8340 -10.388 29.266 60.509 1.00 0.00 TIP3 O +ATOM 49285 H1 TIP3 8340 -10.692 30.095 60.932 1.00 0.00 TIP3 H +ATOM 49286 H2 TIP3 8340 -11.093 28.639 60.781 1.00 0.00 TIP3 H +ATOM 49287 OH2 TIP3 8341 -3.010 22.703 61.092 1.00 0.00 TIP3 O +ATOM 49288 H1 TIP3 8341 -3.603 22.412 60.373 1.00 0.00 TIP3 H +ATOM 49289 H2 TIP3 8341 -2.976 23.659 60.885 1.00 0.00 TIP3 H +ATOM 49290 OH2 TIP3 8342 -4.741 31.537 61.477 1.00 0.00 TIP3 O +ATOM 49291 H1 TIP3 8342 -5.078 30.728 61.912 1.00 0.00 TIP3 H +ATOM 49292 H2 TIP3 8342 -4.404 31.201 60.642 1.00 0.00 TIP3 H +ATOM 49293 OH2 TIP3 8343 -19.187 25.328 59.364 1.00 0.00 TIP3 O +ATOM 49294 H1 TIP3 8343 -18.629 26.048 59.705 1.00 0.00 TIP3 H +ATOM 49295 H2 TIP3 8343 -20.040 25.797 59.440 1.00 0.00 TIP3 H +ATOM 49296 OH2 TIP3 8344 -13.553 28.207 64.092 1.00 0.00 TIP3 O +ATOM 49297 H1 TIP3 8344 -13.865 29.119 64.282 1.00 0.00 TIP3 H +ATOM 49298 H2 TIP3 8344 -13.912 27.749 64.863 1.00 0.00 TIP3 H +ATOM 49299 OH2 TIP3 8345 -14.778 33.392 63.697 1.00 0.00 TIP3 O +ATOM 49300 H1 TIP3 8345 -15.757 33.366 63.764 1.00 0.00 TIP3 H +ATOM 49301 H2 TIP3 8345 -14.530 34.228 64.106 1.00 0.00 TIP3 H +ATOM 49302 OH2 TIP3 8346 -7.211 29.542 59.256 1.00 0.00 TIP3 O +ATOM 49303 H1 TIP3 8346 -6.943 29.220 60.150 1.00 0.00 TIP3 H +ATOM 49304 H2 TIP3 8346 -8.171 29.454 59.421 1.00 0.00 TIP3 H +ATOM 49305 OH2 TIP3 8347 -2.747 33.931 59.718 1.00 0.00 TIP3 O +ATOM 49306 H1 TIP3 8347 -1.997 34.552 59.555 1.00 0.00 TIP3 H +ATOM 49307 H2 TIP3 8347 -3.394 34.571 60.099 1.00 0.00 TIP3 H +ATOM 49308 OH2 TIP3 8348 -6.444 28.136 61.446 1.00 0.00 TIP3 O +ATOM 49309 H1 TIP3 8348 -6.809 27.519 62.111 1.00 0.00 TIP3 H +ATOM 49310 H2 TIP3 8348 -5.550 28.251 61.805 1.00 0.00 TIP3 H +ATOM 49311 OH2 TIP3 8349 -13.093 30.674 57.902 1.00 0.00 TIP3 O +ATOM 49312 H1 TIP3 8349 -13.041 29.932 57.278 1.00 0.00 TIP3 H +ATOM 49313 H2 TIP3 8349 -13.612 30.244 58.618 1.00 0.00 TIP3 H +ATOM 49314 OH2 TIP3 8350 -14.362 30.178 60.329 1.00 0.00 TIP3 O +ATOM 49315 H1 TIP3 8350 -14.071 29.701 61.113 1.00 0.00 TIP3 H +ATOM 49316 H2 TIP3 8350 -14.290 31.112 60.633 1.00 0.00 TIP3 H +ATOM 49317 OH2 TIP3 8351 -17.675 27.476 60.927 1.00 0.00 TIP3 O +ATOM 49318 H1 TIP3 8351 -18.549 27.823 61.173 1.00 0.00 TIP3 H +ATOM 49319 H2 TIP3 8351 -17.293 28.252 60.476 1.00 0.00 TIP3 H +ATOM 49320 OH2 TIP3 8352 -9.693 19.446 62.066 1.00 0.00 TIP3 O +ATOM 49321 H1 TIP3 8352 -9.185 19.886 61.354 1.00 0.00 TIP3 H +ATOM 49322 H2 TIP3 8352 -9.040 19.644 62.766 1.00 0.00 TIP3 H +ATOM 49323 OH2 TIP3 8353 -11.573 31.810 61.023 1.00 0.00 TIP3 O +ATOM 49324 H1 TIP3 8353 -12.396 32.346 61.147 1.00 0.00 TIP3 H +ATOM 49325 H2 TIP3 8353 -11.035 32.412 60.491 1.00 0.00 TIP3 H +ATOM 49326 OH2 TIP3 8354 -12.044 21.484 63.051 1.00 0.00 TIP3 O +ATOM 49327 H1 TIP3 8354 -11.224 22.011 63.103 1.00 0.00 TIP3 H +ATOM 49328 H2 TIP3 8354 -12.241 21.313 63.983 1.00 0.00 TIP3 H +ATOM 49329 OH2 TIP3 8355 -11.226 18.503 63.982 1.00 0.00 TIP3 O +ATOM 49330 H1 TIP3 8355 -11.440 19.258 64.534 1.00 0.00 TIP3 H +ATOM 49331 H2 TIP3 8355 -10.503 18.893 63.443 1.00 0.00 TIP3 H +ATOM 49332 OH2 TIP3 8356 -14.135 32.840 61.067 1.00 0.00 TIP3 O +ATOM 49333 H1 TIP3 8356 -14.058 33.652 60.508 1.00 0.00 TIP3 H +ATOM 49334 H2 TIP3 8356 -14.423 33.230 61.923 1.00 0.00 TIP3 H +ATOM 49335 OH2 TIP3 8357 -15.513 19.632 60.619 1.00 0.00 TIP3 O +ATOM 49336 H1 TIP3 8357 -15.562 20.510 61.034 1.00 0.00 TIP3 H +ATOM 49337 H2 TIP3 8357 -14.604 19.369 60.860 1.00 0.00 TIP3 H +ATOM 49338 OH2 TIP3 8358 -17.237 29.981 59.703 1.00 0.00 TIP3 O +ATOM 49339 H1 TIP3 8358 -16.569 30.595 60.035 1.00 0.00 TIP3 H +ATOM 49340 H2 TIP3 8358 -16.771 29.565 58.958 1.00 0.00 TIP3 H +ATOM 49341 OH2 TIP3 8359 -18.948 22.694 58.851 1.00 0.00 TIP3 O +ATOM 49342 H1 TIP3 8359 -18.903 23.660 59.048 1.00 0.00 TIP3 H +ATOM 49343 H2 TIP3 8359 -19.851 22.571 58.541 1.00 0.00 TIP3 H +ATOM 49344 OH2 TIP3 8360 -19.349 31.322 63.626 1.00 0.00 TIP3 O +ATOM 49345 H1 TIP3 8360 -20.062 31.958 63.553 1.00 0.00 TIP3 H +ATOM 49346 H2 TIP3 8360 -18.655 31.778 63.116 1.00 0.00 TIP3 H +ATOM 49347 OH2 TIP3 8361 -11.097 32.533 57.984 1.00 0.00 TIP3 O +ATOM 49348 H1 TIP3 8361 -11.798 31.881 58.221 1.00 0.00 TIP3 H +ATOM 49349 H2 TIP3 8361 -10.389 31.915 57.759 1.00 0.00 TIP3 H +ATOM 49350 OH2 TIP3 8362 -6.538 32.232 58.201 1.00 0.00 TIP3 O +ATOM 49351 H1 TIP3 8362 -6.338 31.451 58.746 1.00 0.00 TIP3 H +ATOM 49352 H2 TIP3 8362 -5.834 32.266 57.544 1.00 0.00 TIP3 H +ATOM 49353 OH2 TIP3 8363 -15.696 28.190 57.958 1.00 0.00 TIP3 O +ATOM 49354 H1 TIP3 8363 -15.590 27.467 58.597 1.00 0.00 TIP3 H +ATOM 49355 H2 TIP3 8363 -14.898 28.061 57.402 1.00 0.00 TIP3 H +ATOM 49356 OH2 TIP3 8364 -10.168 29.301 57.787 1.00 0.00 TIP3 O +ATOM 49357 H1 TIP3 8364 -10.511 29.392 58.700 1.00 0.00 TIP3 H +ATOM 49358 H2 TIP3 8364 -10.441 28.366 57.634 1.00 0.00 TIP3 H +ATOM 49359 OH2 TIP3 8365 -14.456 26.230 60.460 1.00 0.00 TIP3 O +ATOM 49360 H1 TIP3 8365 -15.029 25.679 61.020 1.00 0.00 TIP3 H +ATOM 49361 H2 TIP3 8365 -14.150 25.579 59.788 1.00 0.00 TIP3 H +ATOM 49362 OH2 TIP3 8366 -13.415 24.437 58.637 1.00 0.00 TIP3 O +ATOM 49363 H1 TIP3 8366 -13.608 24.356 57.681 1.00 0.00 TIP3 H +ATOM 49364 H2 TIP3 8366 -12.435 24.470 58.678 1.00 0.00 TIP3 H +ATOM 49365 OH2 TIP3 8367 -4.070 26.788 58.085 1.00 0.00 TIP3 O +ATOM 49366 H1 TIP3 8367 -3.920 26.317 57.246 1.00 0.00 TIP3 H +ATOM 49367 H2 TIP3 8367 -3.781 27.712 57.909 1.00 0.00 TIP3 H +ATOM 49368 OH2 TIP3 8368 -13.584 35.105 59.695 1.00 0.00 TIP3 O +ATOM 49369 H1 TIP3 8368 -12.620 35.191 59.798 1.00 0.00 TIP3 H +ATOM 49370 H2 TIP3 8368 -13.705 35.715 58.955 1.00 0.00 TIP3 H +ATOM 49371 OH2 TIP3 8369 -19.736 30.320 58.731 1.00 0.00 TIP3 O +ATOM 49372 H1 TIP3 8369 -18.984 30.049 59.306 1.00 0.00 TIP3 H +ATOM 49373 H2 TIP3 8369 -20.017 29.400 58.517 1.00 0.00 TIP3 H +ATOM 49374 OH2 TIP3 8370 -21.327 35.127 64.219 1.00 0.00 TIP3 O +ATOM 49375 H1 TIP3 8370 -21.962 34.639 63.653 1.00 0.00 TIP3 H +ATOM 49376 H2 TIP3 8370 -20.956 34.438 64.770 1.00 0.00 TIP3 H +ATOM 49377 OH2 TIP3 8371 -3.577 27.733 61.987 1.00 0.00 TIP3 O +ATOM 49378 H1 TIP3 8371 -2.686 28.102 62.133 1.00 0.00 TIP3 H +ATOM 49379 H2 TIP3 8371 -3.548 26.963 62.584 1.00 0.00 TIP3 H +ATOM 49380 OH2 TIP3 8372 -3.104 25.630 63.655 1.00 0.00 TIP3 O +ATOM 49381 H1 TIP3 8372 -3.799 25.059 64.059 1.00 0.00 TIP3 H +ATOM 49382 H2 TIP3 8372 -2.547 25.891 64.420 1.00 0.00 TIP3 H +ATOM 49383 OH2 TIP3 8373 -2.894 25.531 60.307 1.00 0.00 TIP3 O +ATOM 49384 H1 TIP3 8373 -3.442 25.850 59.566 1.00 0.00 TIP3 H +ATOM 49385 H2 TIP3 8373 -2.986 26.276 60.925 1.00 0.00 TIP3 H +ATOM 49386 OH2 TIP3 8374 -4.523 22.817 58.734 1.00 0.00 TIP3 O +ATOM 49387 H1 TIP3 8374 -4.407 23.398 57.989 1.00 0.00 TIP3 H +ATOM 49388 H2 TIP3 8374 -4.712 21.948 58.322 1.00 0.00 TIP3 H +ATOM 49389 OH2 TIP3 8375 -5.434 24.368 64.349 1.00 0.00 TIP3 O +ATOM 49390 H1 TIP3 8375 -5.537 23.395 64.215 1.00 0.00 TIP3 H +ATOM 49391 H2 TIP3 8375 -5.803 24.500 65.246 1.00 0.00 TIP3 H +ATOM 49392 OH2 TIP3 8376 -5.264 20.261 57.894 1.00 0.00 TIP3 O +ATOM 49393 H1 TIP3 8376 -4.686 19.829 58.555 1.00 0.00 TIP3 H +ATOM 49394 H2 TIP3 8376 -6.139 19.895 58.095 1.00 0.00 TIP3 H +ATOM 49395 OH2 TIP3 8377 -4.809 22.040 63.239 1.00 0.00 TIP3 O +ATOM 49396 H1 TIP3 8377 -5.364 21.228 63.095 1.00 0.00 TIP3 H +ATOM 49397 H2 TIP3 8377 -4.711 22.261 62.309 1.00 0.00 TIP3 H +ATOM 49398 OH2 TIP3 8378 -4.774 18.749 62.873 1.00 0.00 TIP3 O +ATOM 49399 H1 TIP3 8378 -4.884 18.625 63.809 1.00 0.00 TIP3 H +ATOM 49400 H2 TIP3 8378 -5.660 18.506 62.516 1.00 0.00 TIP3 H +ATOM 49401 OH2 TIP3 8379 -3.211 19.143 59.475 1.00 0.00 TIP3 O +ATOM 49402 H1 TIP3 8379 -2.780 18.413 58.987 1.00 0.00 TIP3 H +ATOM 49403 H2 TIP3 8379 -2.478 19.758 59.636 1.00 0.00 TIP3 H +ATOM 49404 OH2 TIP3 8380 -20.933 18.952 62.410 1.00 0.00 TIP3 O +ATOM 49405 H1 TIP3 8380 -21.814 19.329 62.558 1.00 0.00 TIP3 H +ATOM 49406 H2 TIP3 8380 -20.490 19.687 61.941 1.00 0.00 TIP3 H +ATOM 49407 OH2 TIP3 8381 -6.049 34.128 64.712 1.00 0.00 TIP3 O +ATOM 49408 H1 TIP3 8381 -5.418 33.716 64.092 1.00 0.00 TIP3 H +ATOM 49409 H2 TIP3 8381 -5.556 34.454 65.477 1.00 0.00 TIP3 H +ATOM 49410 OH2 TIP3 8382 -19.626 17.232 60.507 1.00 0.00 TIP3 O +ATOM 49411 H1 TIP3 8382 -19.028 17.806 59.979 1.00 0.00 TIP3 H +ATOM 49412 H2 TIP3 8382 -20.065 17.936 61.025 1.00 0.00 TIP3 H +ATOM 49413 OH2 TIP3 8383 -13.927 17.625 64.513 1.00 0.00 TIP3 O +ATOM 49414 H1 TIP3 8383 -12.961 17.548 64.513 1.00 0.00 TIP3 H +ATOM 49415 H2 TIP3 8383 -14.258 17.004 65.154 1.00 0.00 TIP3 H +ATOM 49416 OH2 TIP3 8384 -6.949 17.294 61.897 1.00 0.00 TIP3 O +ATOM 49417 H1 TIP3 8384 -7.631 17.976 61.767 1.00 0.00 TIP3 H +ATOM 49418 H2 TIP3 8384 -7.445 16.513 62.208 1.00 0.00 TIP3 H +ATOM 49419 OH2 TIP3 8385 -19.728 33.105 61.515 1.00 0.00 TIP3 O +ATOM 49420 H1 TIP3 8385 -20.416 33.047 60.827 1.00 0.00 TIP3 H +ATOM 49421 H2 TIP3 8385 -19.746 34.056 61.687 1.00 0.00 TIP3 H +ATOM 49422 OH2 TIP3 8386 -17.888 18.811 59.246 1.00 0.00 TIP3 O +ATOM 49423 H1 TIP3 8386 -17.339 18.490 58.506 1.00 0.00 TIP3 H +ATOM 49424 H2 TIP3 8386 -17.223 19.409 59.639 1.00 0.00 TIP3 H +ATOM 49425 OH2 TIP3 8387 -12.821 19.353 61.500 1.00 0.00 TIP3 O +ATOM 49426 H1 TIP3 8387 -12.495 18.745 62.189 1.00 0.00 TIP3 H +ATOM 49427 H2 TIP3 8387 -12.676 20.212 61.942 1.00 0.00 TIP3 H +ATOM 49428 OH2 TIP3 8388 -10.862 34.354 59.929 1.00 0.00 TIP3 O +ATOM 49429 H1 TIP3 8388 -9.949 34.612 59.709 1.00 0.00 TIP3 H +ATOM 49430 H2 TIP3 8388 -11.067 33.862 59.110 1.00 0.00 TIP3 H +ATOM 49431 OH2 TIP3 8389 -4.139 33.798 62.611 1.00 0.00 TIP3 O +ATOM 49432 H1 TIP3 8389 -4.337 33.013 62.042 1.00 0.00 TIP3 H +ATOM 49433 H2 TIP3 8389 -4.180 34.516 61.942 1.00 0.00 TIP3 H +ATOM 49434 OH2 TIP3 8390 -17.905 34.111 58.520 1.00 0.00 TIP3 O +ATOM 49435 H1 TIP3 8390 -18.246 34.290 59.404 1.00 0.00 TIP3 H +ATOM 49436 H2 TIP3 8390 -17.161 33.498 58.675 1.00 0.00 TIP3 H +ATOM 49437 OH2 TIP3 8391 -1.814 23.323 63.822 1.00 0.00 TIP3 O +ATOM 49438 H1 TIP3 8391 -2.072 24.227 63.579 1.00 0.00 TIP3 H +ATOM 49439 H2 TIP3 8391 -2.246 22.812 63.122 1.00 0.00 TIP3 H +ATOM 49440 OH2 TIP3 8392 10.851 20.700 64.241 1.00 0.00 TIP3 O +ATOM 49441 H1 TIP3 8392 11.139 20.560 65.166 1.00 0.00 TIP3 H +ATOM 49442 H2 TIP3 8392 11.433 21.416 63.956 1.00 0.00 TIP3 H +ATOM 49443 OH2 TIP3 8393 9.543 29.018 63.277 1.00 0.00 TIP3 O +ATOM 49444 H1 TIP3 8393 8.993 28.894 62.483 1.00 0.00 TIP3 H +ATOM 49445 H2 TIP3 8393 9.336 29.975 63.464 1.00 0.00 TIP3 H +ATOM 49446 OH2 TIP3 8394 -0.998 28.883 62.059 1.00 0.00 TIP3 O +ATOM 49447 H1 TIP3 8394 -1.259 29.270 61.204 1.00 0.00 TIP3 H +ATOM 49448 H2 TIP3 8394 -0.938 29.702 62.601 1.00 0.00 TIP3 H +ATOM 49449 OH2 TIP3 8395 12.243 30.037 63.797 1.00 0.00 TIP3 O +ATOM 49450 H1 TIP3 8395 11.630 29.505 63.297 1.00 0.00 TIP3 H +ATOM 49451 H2 TIP3 8395 12.099 29.800 64.729 1.00 0.00 TIP3 H +ATOM 49452 OH2 TIP3 8396 8.043 25.623 61.893 1.00 0.00 TIP3 O +ATOM 49453 H1 TIP3 8396 7.405 26.291 61.529 1.00 0.00 TIP3 H +ATOM 49454 H2 TIP3 8396 8.812 25.726 61.288 1.00 0.00 TIP3 H +ATOM 49455 OH2 TIP3 8397 8.278 24.401 59.175 1.00 0.00 TIP3 O +ATOM 49456 H1 TIP3 8397 8.978 24.372 59.846 1.00 0.00 TIP3 H +ATOM 49457 H2 TIP3 8397 8.563 23.651 58.643 1.00 0.00 TIP3 H +ATOM 49458 OH2 TIP3 8398 11.563 25.905 63.063 1.00 0.00 TIP3 O +ATOM 49459 H1 TIP3 8398 10.967 26.205 63.745 1.00 0.00 TIP3 H +ATOM 49460 H2 TIP3 8398 12.116 25.181 63.440 1.00 0.00 TIP3 H +ATOM 49461 OH2 TIP3 8399 10.501 25.235 60.728 1.00 0.00 TIP3 O +ATOM 49462 H1 TIP3 8399 11.119 25.364 61.476 1.00 0.00 TIP3 H +ATOM 49463 H2 TIP3 8399 10.997 25.661 59.988 1.00 0.00 TIP3 H +ATOM 49464 OH2 TIP3 8400 8.601 31.573 63.612 1.00 0.00 TIP3 O +ATOM 49465 H1 TIP3 8400 9.244 32.042 64.162 1.00 0.00 TIP3 H +ATOM 49466 H2 TIP3 8400 7.914 32.274 63.506 1.00 0.00 TIP3 H +ATOM 49467 OH2 TIP3 8401 14.186 16.828 60.651 1.00 0.00 TIP3 O +ATOM 49468 H1 TIP3 8401 13.300 17.015 61.003 1.00 0.00 TIP3 H +ATOM 49469 H2 TIP3 8401 14.499 17.689 60.290 1.00 0.00 TIP3 H +ATOM 49470 OH2 TIP3 8402 2.256 25.678 62.639 1.00 0.00 TIP3 O +ATOM 49471 H1 TIP3 8402 1.864 26.412 62.140 1.00 0.00 TIP3 H +ATOM 49472 H2 TIP3 8402 1.634 24.953 62.496 1.00 0.00 TIP3 H +ATOM 49473 OH2 TIP3 8403 15.382 31.255 58.893 1.00 0.00 TIP3 O +ATOM 49474 H1 TIP3 8403 15.519 32.166 59.221 1.00 0.00 TIP3 H +ATOM 49475 H2 TIP3 8403 16.270 30.905 59.081 1.00 0.00 TIP3 H +ATOM 49476 OH2 TIP3 8404 7.634 34.737 62.749 1.00 0.00 TIP3 O +ATOM 49477 H1 TIP3 8404 7.585 34.641 61.773 1.00 0.00 TIP3 H +ATOM 49478 H2 TIP3 8404 7.698 35.706 62.817 1.00 0.00 TIP3 H +ATOM 49479 OH2 TIP3 8405 1.493 33.123 63.842 1.00 0.00 TIP3 O +ATOM 49480 H1 TIP3 8405 1.521 33.125 64.802 1.00 0.00 TIP3 H +ATOM 49481 H2 TIP3 8405 0.546 33.318 63.836 1.00 0.00 TIP3 H +ATOM 49482 OH2 TIP3 8406 10.675 33.924 59.647 1.00 0.00 TIP3 O +ATOM 49483 H1 TIP3 8406 11.283 33.255 59.260 1.00 0.00 TIP3 H +ATOM 49484 H2 TIP3 8406 10.817 33.772 60.606 1.00 0.00 TIP3 H +ATOM 49485 OH2 TIP3 8407 10.490 33.958 62.360 1.00 0.00 TIP3 O +ATOM 49486 H1 TIP3 8407 9.540 34.021 62.543 1.00 0.00 TIP3 H +ATOM 49487 H2 TIP3 8407 10.772 33.275 62.989 1.00 0.00 TIP3 H +ATOM 49488 OH2 TIP3 8408 12.005 26.186 58.674 1.00 0.00 TIP3 O +ATOM 49489 H1 TIP3 8408 11.897 26.003 57.716 1.00 0.00 TIP3 H +ATOM 49490 H2 TIP3 8408 12.843 26.675 58.649 1.00 0.00 TIP3 H +ATOM 49491 OH2 TIP3 8409 7.689 19.995 59.171 1.00 0.00 TIP3 O +ATOM 49492 H1 TIP3 8409 7.200 20.087 60.010 1.00 0.00 TIP3 H +ATOM 49493 H2 TIP3 8409 7.147 19.284 58.770 1.00 0.00 TIP3 H +ATOM 49494 OH2 TIP3 8410 3.287 23.048 64.310 1.00 0.00 TIP3 O +ATOM 49495 H1 TIP3 8410 2.378 22.670 64.237 1.00 0.00 TIP3 H +ATOM 49496 H2 TIP3 8410 3.698 22.627 63.532 1.00 0.00 TIP3 H +ATOM 49497 OH2 TIP3 8411 8.987 23.670 63.433 1.00 0.00 TIP3 O +ATOM 49498 H1 TIP3 8411 8.388 24.142 62.809 1.00 0.00 TIP3 H +ATOM 49499 H2 TIP3 8411 9.563 23.231 62.773 1.00 0.00 TIP3 H +ATOM 49500 OH2 TIP3 8412 4.333 20.435 58.200 1.00 0.00 TIP3 O +ATOM 49501 H1 TIP3 8412 3.845 20.057 58.961 1.00 0.00 TIP3 H +ATOM 49502 H2 TIP3 8412 3.655 20.975 57.748 1.00 0.00 TIP3 H +ATOM 49503 OH2 TIP3 8413 -1.125 20.849 60.658 1.00 0.00 TIP3 O +ATOM 49504 H1 TIP3 8413 -0.550 21.475 60.166 1.00 0.00 TIP3 H +ATOM 49505 H2 TIP3 8413 -1.789 21.485 60.990 1.00 0.00 TIP3 H +ATOM 49506 OH2 TIP3 8414 0.916 21.972 63.906 1.00 0.00 TIP3 O +ATOM 49507 H1 TIP3 8414 -0.030 22.177 64.019 1.00 0.00 TIP3 H +ATOM 49508 H2 TIP3 8414 0.956 20.994 63.965 1.00 0.00 TIP3 H +ATOM 49509 OH2 TIP3 8415 4.349 22.101 62.043 1.00 0.00 TIP3 O +ATOM 49510 H1 TIP3 8415 5.311 22.207 62.143 1.00 0.00 TIP3 H +ATOM 49511 H2 TIP3 8415 4.066 22.785 61.406 1.00 0.00 TIP3 H +ATOM 49512 OH2 TIP3 8416 3.053 23.211 59.657 1.00 0.00 TIP3 O +ATOM 49513 H1 TIP3 8416 2.518 22.853 58.928 1.00 0.00 TIP3 H +ATOM 49514 H2 TIP3 8416 3.812 23.520 59.143 1.00 0.00 TIP3 H +ATOM 49515 OH2 TIP3 8417 2.134 19.431 63.704 1.00 0.00 TIP3 O +ATOM 49516 H1 TIP3 8417 1.871 18.506 63.762 1.00 0.00 TIP3 H +ATOM 49517 H2 TIP3 8417 2.997 19.358 63.280 1.00 0.00 TIP3 H +ATOM 49518 OH2 TIP3 8418 6.437 27.728 61.694 1.00 0.00 TIP3 O +ATOM 49519 H1 TIP3 8418 5.657 27.393 61.179 1.00 0.00 TIP3 H +ATOM 49520 H2 TIP3 8418 6.023 27.918 62.558 1.00 0.00 TIP3 H +ATOM 49521 OH2 TIP3 8419 10.221 20.663 59.705 1.00 0.00 TIP3 O +ATOM 49522 H1 TIP3 8419 9.278 20.902 59.567 1.00 0.00 TIP3 H +ATOM 49523 H2 TIP3 8419 10.577 21.487 60.124 1.00 0.00 TIP3 H +ATOM 49524 OH2 TIP3 8420 10.944 22.576 61.335 1.00 0.00 TIP3 O +ATOM 49525 H1 TIP3 8420 11.832 22.401 61.724 1.00 0.00 TIP3 H +ATOM 49526 H2 TIP3 8420 11.100 23.379 60.809 1.00 0.00 TIP3 H +ATOM 49527 OH2 TIP3 8421 8.475 29.241 60.564 1.00 0.00 TIP3 O +ATOM 49528 H1 TIP3 8421 8.165 30.105 60.918 1.00 0.00 TIP3 H +ATOM 49529 H2 TIP3 8421 7.734 28.639 60.761 1.00 0.00 TIP3 H +ATOM 49530 OH2 TIP3 8422 15.804 22.692 61.192 1.00 0.00 TIP3 O +ATOM 49531 H1 TIP3 8422 15.287 22.405 60.410 1.00 0.00 TIP3 H +ATOM 49532 H2 TIP3 8422 15.922 23.626 60.913 1.00 0.00 TIP3 H +ATOM 49533 OH2 TIP3 8423 13.870 31.499 61.200 1.00 0.00 TIP3 O +ATOM 49534 H1 TIP3 8423 13.832 30.807 61.885 1.00 0.00 TIP3 H +ATOM 49535 H2 TIP3 8423 14.461 31.155 60.529 1.00 0.00 TIP3 H +ATOM 49536 OH2 TIP3 8424 -0.347 25.527 59.243 1.00 0.00 TIP3 O +ATOM 49537 H1 TIP3 8424 0.234 26.107 59.763 1.00 0.00 TIP3 H +ATOM 49538 H2 TIP3 8424 -1.236 25.780 59.544 1.00 0.00 TIP3 H +ATOM 49539 OH2 TIP3 8425 5.431 28.135 64.166 1.00 0.00 TIP3 O +ATOM 49540 H1 TIP3 8425 5.009 29.027 64.167 1.00 0.00 TIP3 H +ATOM 49541 H2 TIP3 8425 4.747 27.728 64.730 1.00 0.00 TIP3 H +ATOM 49542 OH2 TIP3 8426 4.033 33.433 63.692 1.00 0.00 TIP3 O +ATOM 49543 H1 TIP3 8426 3.043 33.385 63.650 1.00 0.00 TIP3 H +ATOM 49544 H2 TIP3 8426 4.222 34.361 63.906 1.00 0.00 TIP3 H +ATOM 49545 OH2 TIP3 8427 11.627 29.599 59.274 1.00 0.00 TIP3 O +ATOM 49546 H1 TIP3 8427 11.961 29.212 60.108 1.00 0.00 TIP3 H +ATOM 49547 H2 TIP3 8427 10.695 29.408 59.425 1.00 0.00 TIP3 H +ATOM 49548 OH2 TIP3 8428 16.061 33.891 59.509 1.00 0.00 TIP3 O +ATOM 49549 H1 TIP3 8428 16.770 34.558 59.487 1.00 0.00 TIP3 H +ATOM 49550 H2 TIP3 8428 15.359 34.450 59.922 1.00 0.00 TIP3 H +ATOM 49551 OH2 TIP3 8429 12.387 28.193 61.511 1.00 0.00 TIP3 O +ATOM 49552 H1 TIP3 8429 12.111 27.490 62.110 1.00 0.00 TIP3 H +ATOM 49553 H2 TIP3 8429 13.328 28.289 61.740 1.00 0.00 TIP3 H +ATOM 49554 OH2 TIP3 8430 5.628 30.569 57.983 1.00 0.00 TIP3 O +ATOM 49555 H1 TIP3 8430 5.522 29.762 57.451 1.00 0.00 TIP3 H +ATOM 49556 H2 TIP3 8430 5.139 30.262 58.788 1.00 0.00 TIP3 H +ATOM 49557 OH2 TIP3 8431 4.490 30.197 60.318 1.00 0.00 TIP3 O +ATOM 49558 H1 TIP3 8431 4.731 29.666 61.086 1.00 0.00 TIP3 H +ATOM 49559 H2 TIP3 8431 4.571 31.111 60.676 1.00 0.00 TIP3 H +ATOM 49560 OH2 TIP3 8432 1.077 27.463 60.897 1.00 0.00 TIP3 O +ATOM 49561 H1 TIP3 8432 0.341 27.888 61.377 1.00 0.00 TIP3 H +ATOM 49562 H2 TIP3 8432 1.544 28.211 60.487 1.00 0.00 TIP3 H +ATOM 49563 OH2 TIP3 8433 9.701 19.631 62.136 1.00 0.00 TIP3 O +ATOM 49564 H1 TIP3 8433 9.821 20.242 61.387 1.00 0.00 TIP3 H +ATOM 49565 H2 TIP3 8433 10.135 20.152 62.857 1.00 0.00 TIP3 H +ATOM 49566 OH2 TIP3 8434 7.258 31.794 60.947 1.00 0.00 TIP3 O +ATOM 49567 H1 TIP3 8434 6.459 32.361 61.098 1.00 0.00 TIP3 H +ATOM 49568 H2 TIP3 8434 7.864 32.426 60.534 1.00 0.00 TIP3 H +ATOM 49569 OH2 TIP3 8435 6.897 21.477 62.989 1.00 0.00 TIP3 O +ATOM 49570 H1 TIP3 8435 7.673 22.025 63.136 1.00 0.00 TIP3 H +ATOM 49571 H2 TIP3 8435 6.574 21.287 63.891 1.00 0.00 TIP3 H +ATOM 49572 OH2 TIP3 8436 7.668 18.521 63.847 1.00 0.00 TIP3 O +ATOM 49573 H1 TIP3 8436 7.424 19.201 64.485 1.00 0.00 TIP3 H +ATOM 49574 H2 TIP3 8436 8.467 18.958 63.501 1.00 0.00 TIP3 H +ATOM 49575 OH2 TIP3 8437 4.778 32.844 61.086 1.00 0.00 TIP3 O +ATOM 49576 H1 TIP3 8437 4.819 33.640 60.491 1.00 0.00 TIP3 H +ATOM 49577 H2 TIP3 8437 4.408 33.257 61.888 1.00 0.00 TIP3 H +ATOM 49578 OH2 TIP3 8438 3.344 19.628 60.620 1.00 0.00 TIP3 O +ATOM 49579 H1 TIP3 8438 3.288 20.508 61.037 1.00 0.00 TIP3 H +ATOM 49580 H2 TIP3 8438 4.259 19.376 60.855 1.00 0.00 TIP3 H +ATOM 49581 OH2 TIP3 8439 1.582 30.018 59.641 1.00 0.00 TIP3 O +ATOM 49582 H1 TIP3 8439 2.284 30.572 60.026 1.00 0.00 TIP3 H +ATOM 49583 H2 TIP3 8439 2.101 29.534 58.966 1.00 0.00 TIP3 H +ATOM 49584 OH2 TIP3 8440 -0.142 22.709 58.928 1.00 0.00 TIP3 O +ATOM 49585 H1 TIP3 8440 -0.030 23.676 59.029 1.00 0.00 TIP3 H +ATOM 49586 H2 TIP3 8440 -0.990 22.604 58.492 1.00 0.00 TIP3 H +ATOM 49587 OH2 TIP3 8441 -0.440 31.246 63.613 1.00 0.00 TIP3 O +ATOM 49588 H1 TIP3 8441 -1.193 31.846 63.603 1.00 0.00 TIP3 H +ATOM 49589 H2 TIP3 8441 0.154 31.775 63.052 1.00 0.00 TIP3 H +ATOM 49590 OH2 TIP3 8442 7.693 32.531 57.971 1.00 0.00 TIP3 O +ATOM 49591 H1 TIP3 8442 7.072 31.915 58.412 1.00 0.00 TIP3 H +ATOM 49592 H2 TIP3 8442 8.515 32.013 57.922 1.00 0.00 TIP3 H +ATOM 49593 OH2 TIP3 8443 12.230 32.159 58.148 1.00 0.00 TIP3 O +ATOM 49594 H1 TIP3 8443 12.605 31.491 58.757 1.00 0.00 TIP3 H +ATOM 49595 H2 TIP3 8443 13.006 32.472 57.659 1.00 0.00 TIP3 H +ATOM 49596 OH2 TIP3 8444 3.250 28.236 58.032 1.00 0.00 TIP3 O +ATOM 49597 H1 TIP3 8444 3.232 27.415 58.549 1.00 0.00 TIP3 H +ATOM 49598 H2 TIP3 8444 3.884 27.972 57.346 1.00 0.00 TIP3 H +ATOM 49599 OH2 TIP3 8445 8.569 29.283 57.825 1.00 0.00 TIP3 O +ATOM 49600 H1 TIP3 8445 8.413 29.318 58.789 1.00 0.00 TIP3 H +ATOM 49601 H2 TIP3 8445 8.499 28.303 57.695 1.00 0.00 TIP3 H +ATOM 49602 OH2 TIP3 8446 4.420 26.231 60.505 1.00 0.00 TIP3 O +ATOM 49603 H1 TIP3 8446 3.776 25.681 60.984 1.00 0.00 TIP3 H +ATOM 49604 H2 TIP3 8446 4.717 25.603 59.805 1.00 0.00 TIP3 H +ATOM 49605 OH2 TIP3 8447 5.451 24.420 58.646 1.00 0.00 TIP3 O +ATOM 49606 H1 TIP3 8447 5.251 24.426 57.691 1.00 0.00 TIP3 H +ATOM 49607 H2 TIP3 8447 6.423 24.492 58.681 1.00 0.00 TIP3 H +ATOM 49608 OH2 TIP3 8448 14.742 26.728 58.025 1.00 0.00 TIP3 O +ATOM 49609 H1 TIP3 8448 14.591 26.378 57.129 1.00 0.00 TIP3 H +ATOM 49610 H2 TIP3 8448 14.835 27.700 57.862 1.00 0.00 TIP3 H +ATOM 49611 OH2 TIP3 8449 5.262 35.084 59.686 1.00 0.00 TIP3 O +ATOM 49612 H1 TIP3 8449 6.216 35.214 59.829 1.00 0.00 TIP3 H +ATOM 49613 H2 TIP3 8449 5.144 35.686 58.937 1.00 0.00 TIP3 H +ATOM 49614 OH2 TIP3 8450 -1.202 29.722 59.167 1.00 0.00 TIP3 O +ATOM 49615 H1 TIP3 8450 -0.241 29.819 59.361 1.00 0.00 TIP3 H +ATOM 49616 H2 TIP3 8450 -1.137 29.068 58.432 1.00 0.00 TIP3 H +ATOM 49617 OH2 TIP3 8451 -2.582 35.133 64.248 1.00 0.00 TIP3 O +ATOM 49618 H1 TIP3 8451 -2.984 34.515 63.613 1.00 0.00 TIP3 H +ATOM 49619 H2 TIP3 8451 -2.049 34.522 64.775 1.00 0.00 TIP3 H +ATOM 49620 OH2 TIP3 8452 15.302 27.711 62.011 1.00 0.00 TIP3 O +ATOM 49621 H1 TIP3 8452 16.174 28.113 62.172 1.00 0.00 TIP3 H +ATOM 49622 H2 TIP3 8452 15.321 26.972 62.642 1.00 0.00 TIP3 H +ATOM 49623 OH2 TIP3 8453 15.796 25.630 63.672 1.00 0.00 TIP3 O +ATOM 49624 H1 TIP3 8453 15.061 25.131 64.077 1.00 0.00 TIP3 H +ATOM 49625 H2 TIP3 8453 16.335 25.922 64.435 1.00 0.00 TIP3 H +ATOM 49626 OH2 TIP3 8454 15.942 25.550 60.296 1.00 0.00 TIP3 O +ATOM 49627 H1 TIP3 8454 15.372 25.847 59.555 1.00 0.00 TIP3 H +ATOM 49628 H2 TIP3 8454 15.861 26.324 60.877 1.00 0.00 TIP3 H +ATOM 49629 OH2 TIP3 8455 14.339 22.797 58.746 1.00 0.00 TIP3 O +ATOM 49630 H1 TIP3 8455 14.442 23.432 58.035 1.00 0.00 TIP3 H +ATOM 49631 H2 TIP3 8455 14.213 21.947 58.268 1.00 0.00 TIP3 H +ATOM 49632 OH2 TIP3 8456 13.326 24.378 64.338 1.00 0.00 TIP3 O +ATOM 49633 H1 TIP3 8456 13.195 23.403 64.234 1.00 0.00 TIP3 H +ATOM 49634 H2 TIP3 8456 13.140 24.501 65.286 1.00 0.00 TIP3 H +ATOM 49635 OH2 TIP3 8457 13.576 20.325 57.975 1.00 0.00 TIP3 O +ATOM 49636 H1 TIP3 8457 14.210 19.810 58.511 1.00 0.00 TIP3 H +ATOM 49637 H2 TIP3 8457 12.761 19.823 58.020 1.00 0.00 TIP3 H +ATOM 49638 OH2 TIP3 8458 13.169 21.904 62.908 1.00 0.00 TIP3 O +ATOM 49639 H1 TIP3 8458 13.405 20.950 62.975 1.00 0.00 TIP3 H +ATOM 49640 H2 TIP3 8458 13.963 22.217 62.451 1.00 0.00 TIP3 H +ATOM 49641 OH2 TIP3 8459 13.906 18.921 62.825 1.00 0.00 TIP3 O +ATOM 49642 H1 TIP3 8459 13.953 18.601 63.725 1.00 0.00 TIP3 H +ATOM 49643 H2 TIP3 8459 13.184 18.378 62.470 1.00 0.00 TIP3 H +ATOM 49644 OH2 TIP3 8460 15.514 19.086 59.624 1.00 0.00 TIP3 O +ATOM 49645 H1 TIP3 8460 16.017 18.508 58.998 1.00 0.00 TIP3 H +ATOM 49646 H2 TIP3 8460 16.214 19.766 59.589 1.00 0.00 TIP3 H +ATOM 49647 OH2 TIP3 8461 -1.979 19.108 62.611 1.00 0.00 TIP3 O +ATOM 49648 H1 TIP3 8461 -2.943 19.268 62.577 1.00 0.00 TIP3 H +ATOM 49649 H2 TIP3 8461 -1.640 19.692 61.918 1.00 0.00 TIP3 H +ATOM 49650 OH2 TIP3 8462 12.878 34.676 64.359 1.00 0.00 TIP3 O +ATOM 49651 H1 TIP3 8462 13.362 33.916 63.980 1.00 0.00 TIP3 H +ATOM 49652 H2 TIP3 8462 13.174 34.637 65.271 1.00 0.00 TIP3 H +ATOM 49653 OH2 TIP3 8463 -0.793 17.154 60.527 1.00 0.00 TIP3 O +ATOM 49654 H1 TIP3 8463 -0.292 17.825 60.031 1.00 0.00 TIP3 H +ATOM 49655 H2 TIP3 8463 -1.325 17.714 61.115 1.00 0.00 TIP3 H +ATOM 49656 OH2 TIP3 8464 4.898 17.482 64.412 1.00 0.00 TIP3 O +ATOM 49657 H1 TIP3 8464 5.859 17.577 64.510 1.00 0.00 TIP3 H +ATOM 49658 H2 TIP3 8464 4.578 17.111 65.237 1.00 0.00 TIP3 H +ATOM 49659 OH2 TIP3 8465 11.800 17.384 61.813 1.00 0.00 TIP3 O +ATOM 49660 H1 TIP3 8465 11.093 17.987 62.067 1.00 0.00 TIP3 H +ATOM 49661 H2 TIP3 8465 11.537 16.532 62.247 1.00 0.00 TIP3 H +ATOM 49662 OH2 TIP3 8466 -0.933 33.074 61.604 1.00 0.00 TIP3 O +ATOM 49663 H1 TIP3 8466 -1.520 33.042 60.833 1.00 0.00 TIP3 H +ATOM 49664 H2 TIP3 8466 -0.801 34.026 61.694 1.00 0.00 TIP3 H +ATOM 49665 OH2 TIP3 8467 0.995 19.053 59.009 1.00 0.00 TIP3 O +ATOM 49666 H1 TIP3 8467 1.550 18.434 58.508 1.00 0.00 TIP3 H +ATOM 49667 H2 TIP3 8467 1.637 19.397 59.655 1.00 0.00 TIP3 H +ATOM 49668 OH2 TIP3 8468 6.073 19.304 61.465 1.00 0.00 TIP3 O +ATOM 49669 H1 TIP3 8468 6.306 18.731 62.218 1.00 0.00 TIP3 H +ATOM 49670 H2 TIP3 8468 6.113 20.186 61.897 1.00 0.00 TIP3 H +ATOM 49671 OH2 TIP3 8469 8.004 34.352 59.936 1.00 0.00 TIP3 O +ATOM 49672 H1 TIP3 8469 8.927 34.567 59.704 1.00 0.00 TIP3 H +ATOM 49673 H2 TIP3 8469 7.762 33.875 59.120 1.00 0.00 TIP3 H +ATOM 49674 OH2 TIP3 8470 15.059 34.160 62.112 1.00 0.00 TIP3 O +ATOM 49675 H1 TIP3 8470 14.588 33.289 62.070 1.00 0.00 TIP3 H +ATOM 49676 H2 TIP3 8470 14.454 34.803 61.718 1.00 0.00 TIP3 H +ATOM 49677 OH2 TIP3 8471 0.839 34.052 58.501 1.00 0.00 TIP3 O +ATOM 49678 H1 TIP3 8471 0.645 34.312 59.412 1.00 0.00 TIP3 H +ATOM 49679 H2 TIP3 8471 1.631 33.490 58.627 1.00 0.00 TIP3 H +ATOM 49680 OH2 TIP3 8472 16.890 23.254 63.897 1.00 0.00 TIP3 O +ATOM 49681 H1 TIP3 8472 16.815 24.189 63.612 1.00 0.00 TIP3 H +ATOM 49682 H2 TIP3 8472 16.654 22.837 63.051 1.00 0.00 TIP3 H +ATOM 49683 OH2 TIP3 8473 29.728 20.711 64.279 1.00 0.00 TIP3 O +ATOM 49684 H1 TIP3 8473 30.097 20.574 65.173 1.00 0.00 TIP3 H +ATOM 49685 H2 TIP3 8473 30.236 21.465 63.959 1.00 0.00 TIP3 H +ATOM 49686 OH2 TIP3 8474 28.554 29.204 63.213 1.00 0.00 TIP3 O +ATOM 49687 H1 TIP3 8474 27.881 28.717 62.723 1.00 0.00 TIP3 H +ATOM 49688 H2 TIP3 8474 28.027 29.958 63.576 1.00 0.00 TIP3 H +ATOM 49689 OH2 TIP3 8475 17.863 28.886 62.070 1.00 0.00 TIP3 O +ATOM 49690 H1 TIP3 8475 17.627 29.274 61.208 1.00 0.00 TIP3 H +ATOM 49691 H2 TIP3 8475 17.879 29.710 62.607 1.00 0.00 TIP3 H +ATOM 49692 OH2 TIP3 8476 31.214 29.997 63.800 1.00 0.00 TIP3 O +ATOM 49693 H1 TIP3 8476 30.483 29.576 63.310 1.00 0.00 TIP3 H +ATOM 49694 H2 TIP3 8476 30.945 29.819 64.720 1.00 0.00 TIP3 H +ATOM 49695 OH2 TIP3 8477 27.074 25.768 62.227 1.00 0.00 TIP3 O +ATOM 49696 H1 TIP3 8477 26.395 26.362 61.848 1.00 0.00 TIP3 H +ATOM 49697 H2 TIP3 8477 27.775 25.830 61.553 1.00 0.00 TIP3 H +ATOM 49698 OH2 TIP3 8478 27.145 24.361 59.128 1.00 0.00 TIP3 O +ATOM 49699 H1 TIP3 8478 27.827 24.375 59.834 1.00 0.00 TIP3 H +ATOM 49700 H2 TIP3 8478 27.433 23.537 58.719 1.00 0.00 TIP3 H +ATOM 49701 OH2 TIP3 8479 30.488 26.014 63.119 1.00 0.00 TIP3 O +ATOM 49702 H1 TIP3 8479 29.641 26.197 63.577 1.00 0.00 TIP3 H +ATOM 49703 H2 TIP3 8479 30.869 25.189 63.487 1.00 0.00 TIP3 H +ATOM 49704 OH2 TIP3 8480 29.353 25.246 60.777 1.00 0.00 TIP3 O +ATOM 49705 H1 TIP3 8480 29.949 25.359 61.538 1.00 0.00 TIP3 H +ATOM 49706 H2 TIP3 8480 29.866 25.644 60.030 1.00 0.00 TIP3 H +ATOM 49707 OH2 TIP3 8481 27.489 31.708 63.647 1.00 0.00 TIP3 O +ATOM 49708 H1 TIP3 8481 27.980 32.088 64.376 1.00 0.00 TIP3 H +ATOM 49709 H2 TIP3 8481 26.696 32.280 63.597 1.00 0.00 TIP3 H +ATOM 49710 OH2 TIP3 8482 33.272 17.049 60.967 1.00 0.00 TIP3 O +ATOM 49711 H1 TIP3 8482 32.303 16.868 60.896 1.00 0.00 TIP3 H +ATOM 49712 H2 TIP3 8482 33.344 17.697 60.254 1.00 0.00 TIP3 H +ATOM 49713 OH2 TIP3 8483 21.099 25.665 62.608 1.00 0.00 TIP3 O +ATOM 49714 H1 TIP3 8483 20.721 26.430 62.146 1.00 0.00 TIP3 H +ATOM 49715 H2 TIP3 8483 20.451 24.966 62.487 1.00 0.00 TIP3 H +ATOM 49716 OH2 TIP3 8484 34.205 31.273 58.990 1.00 0.00 TIP3 O +ATOM 49717 H1 TIP3 8484 34.409 32.207 59.177 1.00 0.00 TIP3 H +ATOM 49718 H2 TIP3 8484 35.113 30.905 59.054 1.00 0.00 TIP3 H +ATOM 49719 OH2 TIP3 8485 26.486 34.789 62.710 1.00 0.00 TIP3 O +ATOM 49720 H1 TIP3 8485 26.427 34.659 61.746 1.00 0.00 TIP3 H +ATOM 49721 H2 TIP3 8485 26.551 35.750 62.793 1.00 0.00 TIP3 H +ATOM 49722 OH2 TIP3 8486 20.344 33.169 63.821 1.00 0.00 TIP3 O +ATOM 49723 H1 TIP3 8486 20.479 33.135 64.776 1.00 0.00 TIP3 H +ATOM 49724 H2 TIP3 8486 19.391 33.308 63.895 1.00 0.00 TIP3 H +ATOM 49725 OH2 TIP3 8487 29.571 33.973 59.646 1.00 0.00 TIP3 O +ATOM 49726 H1 TIP3 8487 30.080 33.234 59.241 1.00 0.00 TIP3 H +ATOM 49727 H2 TIP3 8487 29.664 33.782 60.604 1.00 0.00 TIP3 H +ATOM 49728 OH2 TIP3 8488 29.320 33.949 62.387 1.00 0.00 TIP3 O +ATOM 49729 H1 TIP3 8488 28.361 34.005 62.564 1.00 0.00 TIP3 H +ATOM 49730 H2 TIP3 8488 29.596 33.265 63.011 1.00 0.00 TIP3 H +ATOM 49731 OH2 TIP3 8489 30.783 26.233 58.672 1.00 0.00 TIP3 O +ATOM 49732 H1 TIP3 8489 30.751 26.002 57.716 1.00 0.00 TIP3 H +ATOM 49733 H2 TIP3 8489 31.656 26.663 58.675 1.00 0.00 TIP3 H +ATOM 49734 OH2 TIP3 8490 26.357 20.097 59.083 1.00 0.00 TIP3 O +ATOM 49735 H1 TIP3 8490 26.110 20.030 60.015 1.00 0.00 TIP3 H +ATOM 49736 H2 TIP3 8490 26.093 19.212 58.777 1.00 0.00 TIP3 H +ATOM 49737 OH2 TIP3 8491 22.147 23.059 64.277 1.00 0.00 TIP3 O +ATOM 49738 H1 TIP3 8491 21.249 22.666 64.223 1.00 0.00 TIP3 H +ATOM 49739 H2 TIP3 8491 22.567 22.630 63.514 1.00 0.00 TIP3 H +ATOM 49740 OH2 TIP3 8492 27.735 23.504 63.369 1.00 0.00 TIP3 O +ATOM 49741 H1 TIP3 8492 27.311 24.291 62.954 1.00 0.00 TIP3 H +ATOM 49742 H2 TIP3 8492 28.407 23.272 62.705 1.00 0.00 TIP3 H +ATOM 49743 OH2 TIP3 8493 23.175 20.468 58.257 1.00 0.00 TIP3 O +ATOM 49744 H1 TIP3 8493 22.667 20.042 58.964 1.00 0.00 TIP3 H +ATOM 49745 H2 TIP3 8493 22.473 20.869 57.731 1.00 0.00 TIP3 H +ATOM 49746 OH2 TIP3 8494 17.780 20.890 60.783 1.00 0.00 TIP3 O +ATOM 49747 H1 TIP3 8494 18.300 21.408 60.139 1.00 0.00 TIP3 H +ATOM 49748 H2 TIP3 8494 17.054 21.504 60.987 1.00 0.00 TIP3 H +ATOM 49749 OH2 TIP3 8495 19.711 22.023 64.042 1.00 0.00 TIP3 O +ATOM 49750 H1 TIP3 8495 18.771 22.143 63.869 1.00 0.00 TIP3 H +ATOM 49751 H2 TIP3 8495 19.863 21.057 63.952 1.00 0.00 TIP3 H +ATOM 49752 OH2 TIP3 8496 23.203 22.071 62.045 1.00 0.00 TIP3 O +ATOM 49753 H1 TIP3 8496 24.151 22.244 62.208 1.00 0.00 TIP3 H +ATOM 49754 H2 TIP3 8496 22.912 22.768 61.415 1.00 0.00 TIP3 H +ATOM 49755 OH2 TIP3 8497 21.887 23.230 59.696 1.00 0.00 TIP3 O +ATOM 49756 H1 TIP3 8497 21.353 22.860 58.971 1.00 0.00 TIP3 H +ATOM 49757 H2 TIP3 8497 22.685 23.486 59.215 1.00 0.00 TIP3 H +ATOM 49758 OH2 TIP3 8498 21.066 19.422 63.803 1.00 0.00 TIP3 O +ATOM 49759 H1 TIP3 8498 20.692 18.544 63.719 1.00 0.00 TIP3 H +ATOM 49760 H2 TIP3 8498 21.858 19.381 63.257 1.00 0.00 TIP3 H +ATOM 49761 OH2 TIP3 8499 25.278 27.766 61.685 1.00 0.00 TIP3 O +ATOM 49762 H1 TIP3 8499 24.469 27.382 61.269 1.00 0.00 TIP3 H +ATOM 49763 H2 TIP3 8499 24.976 27.893 62.617 1.00 0.00 TIP3 H +ATOM 49764 OH2 TIP3 8500 29.018 20.575 59.879 1.00 0.00 TIP3 O +ATOM 49765 H1 TIP3 8500 28.138 20.826 59.552 1.00 0.00 TIP3 H +ATOM 49766 H2 TIP3 8500 29.419 21.456 60.062 1.00 0.00 TIP3 H +ATOM 49767 OH2 TIP3 8501 29.766 22.614 61.419 1.00 0.00 TIP3 O +ATOM 49768 H1 TIP3 8501 30.670 22.388 61.722 1.00 0.00 TIP3 H +ATOM 49769 H2 TIP3 8501 29.908 23.316 60.754 1.00 0.00 TIP3 H +ATOM 49770 OH2 TIP3 8502 27.285 29.287 60.462 1.00 0.00 TIP3 O +ATOM 49771 H1 TIP3 8502 27.017 30.110 60.922 1.00 0.00 TIP3 H +ATOM 49772 H2 TIP3 8502 26.628 28.647 60.812 1.00 0.00 TIP3 H +ATOM 49773 OH2 TIP3 8503 34.726 22.717 61.158 1.00 0.00 TIP3 O +ATOM 49774 H1 TIP3 8503 34.190 22.394 60.399 1.00 0.00 TIP3 H +ATOM 49775 H2 TIP3 8503 34.759 23.660 60.885 1.00 0.00 TIP3 H +ATOM 49776 OH2 TIP3 8504 33.024 31.491 61.522 1.00 0.00 TIP3 O +ATOM 49777 H1 TIP3 8504 32.606 30.691 61.860 1.00 0.00 TIP3 H +ATOM 49778 H2 TIP3 8504 33.266 31.256 60.616 1.00 0.00 TIP3 H +ATOM 49779 OH2 TIP3 8505 18.501 25.503 59.306 1.00 0.00 TIP3 O +ATOM 49780 H1 TIP3 8505 19.062 26.141 59.782 1.00 0.00 TIP3 H +ATOM 49781 H2 TIP3 8505 17.602 25.789 59.549 1.00 0.00 TIP3 H +ATOM 49782 OH2 TIP3 8506 24.172 28.206 64.093 1.00 0.00 TIP3 O +ATOM 49783 H1 TIP3 8506 23.861 29.114 64.294 1.00 0.00 TIP3 H +ATOM 49784 H2 TIP3 8506 23.803 27.731 64.853 1.00 0.00 TIP3 H +ATOM 49785 OH2 TIP3 8507 22.943 33.393 63.726 1.00 0.00 TIP3 O +ATOM 49786 H1 TIP3 8507 21.960 33.366 63.742 1.00 0.00 TIP3 H +ATOM 49787 H2 TIP3 8507 23.157 34.235 64.107 1.00 0.00 TIP3 H +ATOM 49788 OH2 TIP3 8508 30.491 29.606 59.311 1.00 0.00 TIP3 O +ATOM 49789 H1 TIP3 8508 30.791 29.159 60.127 1.00 0.00 TIP3 H +ATOM 49790 H2 TIP3 8508 29.550 29.423 59.442 1.00 0.00 TIP3 H +ATOM 49791 OH2 TIP3 8509 34.886 33.886 59.615 1.00 0.00 TIP3 O +ATOM 49792 H1 TIP3 8509 35.573 34.546 59.394 1.00 0.00 TIP3 H +ATOM 49793 H2 TIP3 8509 34.181 34.522 59.871 1.00 0.00 TIP3 H +ATOM 49794 OH2 TIP3 8510 31.253 28.206 61.511 1.00 0.00 TIP3 O +ATOM 49795 H1 TIP3 8510 30.924 27.502 62.097 1.00 0.00 TIP3 H +ATOM 49796 H2 TIP3 8510 32.181 28.264 61.787 1.00 0.00 TIP3 H +ATOM 49797 OH2 TIP3 8511 24.631 30.640 57.900 1.00 0.00 TIP3 O +ATOM 49798 H1 TIP3 8511 24.650 29.900 57.283 1.00 0.00 TIP3 H +ATOM 49799 H2 TIP3 8511 24.097 30.251 58.627 1.00 0.00 TIP3 H +ATOM 49800 OH2 TIP3 8512 23.354 30.197 60.320 1.00 0.00 TIP3 O +ATOM 49801 H1 TIP3 8512 23.651 29.690 61.083 1.00 0.00 TIP3 H +ATOM 49802 H2 TIP3 8512 23.436 31.120 60.665 1.00 0.00 TIP3 H +ATOM 49803 OH2 TIP3 8513 19.930 27.445 60.833 1.00 0.00 TIP3 O +ATOM 49804 H1 TIP3 8513 19.211 27.861 61.348 1.00 0.00 TIP3 H +ATOM 49805 H2 TIP3 8513 20.401 28.225 60.489 1.00 0.00 TIP3 H +ATOM 49806 OH2 TIP3 8514 28.426 19.650 62.254 1.00 0.00 TIP3 O +ATOM 49807 H1 TIP3 8514 28.686 20.069 61.402 1.00 0.00 TIP3 H +ATOM 49808 H2 TIP3 8514 28.991 20.151 62.881 1.00 0.00 TIP3 H +ATOM 49809 OH2 TIP3 8515 26.136 31.842 61.049 1.00 0.00 TIP3 O +ATOM 49810 H1 TIP3 8515 25.302 32.360 61.105 1.00 0.00 TIP3 H +ATOM 49811 H2 TIP3 8515 26.679 32.403 60.478 1.00 0.00 TIP3 H +ATOM 49812 OH2 TIP3 8516 25.710 21.412 63.030 1.00 0.00 TIP3 O +ATOM 49813 H1 TIP3 8516 26.497 21.993 63.062 1.00 0.00 TIP3 H +ATOM 49814 H2 TIP3 8516 25.456 21.359 63.961 1.00 0.00 TIP3 H +ATOM 49815 OH2 TIP3 8517 26.491 18.505 63.871 1.00 0.00 TIP3 O +ATOM 49816 H1 TIP3 8517 26.301 19.255 64.449 1.00 0.00 TIP3 H +ATOM 49817 H2 TIP3 8517 27.314 18.890 63.471 1.00 0.00 TIP3 H +ATOM 49818 OH2 TIP3 8518 23.600 32.837 61.050 1.00 0.00 TIP3 O +ATOM 49819 H1 TIP3 8518 23.673 33.643 60.483 1.00 0.00 TIP3 H +ATOM 49820 H2 TIP3 8518 23.294 33.229 61.900 1.00 0.00 TIP3 H +ATOM 49821 OH2 TIP3 8519 22.257 19.579 60.737 1.00 0.00 TIP3 O +ATOM 49822 H1 TIP3 8519 22.110 20.504 61.010 1.00 0.00 TIP3 H +ATOM 49823 H2 TIP3 8519 23.215 19.482 60.861 1.00 0.00 TIP3 H +ATOM 49824 OH2 TIP3 8520 20.452 30.009 59.627 1.00 0.00 TIP3 O +ATOM 49825 H1 TIP3 8520 21.123 30.580 60.039 1.00 0.00 TIP3 H +ATOM 49826 H2 TIP3 8520 21.000 29.551 58.963 1.00 0.00 TIP3 H +ATOM 49827 OH2 TIP3 8521 18.810 22.759 58.859 1.00 0.00 TIP3 O +ATOM 49828 H1 TIP3 8521 18.798 23.713 59.050 1.00 0.00 TIP3 H +ATOM 49829 H2 TIP3 8521 17.923 22.560 58.542 1.00 0.00 TIP3 H +ATOM 49830 OH2 TIP3 8522 18.447 31.251 63.609 1.00 0.00 TIP3 O +ATOM 49831 H1 TIP3 8522 17.662 31.818 63.639 1.00 0.00 TIP3 H +ATOM 49832 H2 TIP3 8522 19.026 31.816 63.072 1.00 0.00 TIP3 H +ATOM 49833 OH2 TIP3 8523 26.589 32.546 57.995 1.00 0.00 TIP3 O +ATOM 49834 H1 TIP3 8523 25.910 31.878 58.243 1.00 0.00 TIP3 H +ATOM 49835 H2 TIP3 8523 27.321 31.953 57.765 1.00 0.00 TIP3 H +ATOM 49836 OH2 TIP3 8524 31.123 32.209 58.175 1.00 0.00 TIP3 O +ATOM 49837 H1 TIP3 8524 31.443 31.458 58.707 1.00 0.00 TIP3 H +ATOM 49838 H2 TIP3 8524 31.889 32.473 57.632 1.00 0.00 TIP3 H +ATOM 49839 OH2 TIP3 8525 21.934 28.150 57.997 1.00 0.00 TIP3 O +ATOM 49840 H1 TIP3 8525 22.102 27.456 58.654 1.00 0.00 TIP3 H +ATOM 49841 H2 TIP3 8525 22.738 28.094 57.458 1.00 0.00 TIP3 H +ATOM 49842 OH2 TIP3 8526 27.396 29.299 57.737 1.00 0.00 TIP3 O +ATOM 49843 H1 TIP3 8526 27.242 29.447 58.696 1.00 0.00 TIP3 H +ATOM 49844 H2 TIP3 8526 27.386 28.324 57.749 1.00 0.00 TIP3 H +ATOM 49845 OH2 TIP3 8527 23.254 26.240 60.453 1.00 0.00 TIP3 O +ATOM 49846 H1 TIP3 8527 22.676 25.695 61.018 1.00 0.00 TIP3 H +ATOM 49847 H2 TIP3 8527 23.549 25.568 59.800 1.00 0.00 TIP3 H +ATOM 49848 OH2 TIP3 8528 24.296 24.497 58.651 1.00 0.00 TIP3 O +ATOM 49849 H1 TIP3 8528 24.082 24.308 57.723 1.00 0.00 TIP3 H +ATOM 49850 H2 TIP3 8528 25.269 24.401 58.750 1.00 0.00 TIP3 H +ATOM 49851 OH2 TIP3 8529 33.588 26.739 58.032 1.00 0.00 TIP3 O +ATOM 49852 H1 TIP3 8529 33.413 26.382 57.143 1.00 0.00 TIP3 H +ATOM 49853 H2 TIP3 8529 33.699 27.705 57.864 1.00 0.00 TIP3 H +ATOM 49854 OH2 TIP3 8530 24.137 35.106 59.707 1.00 0.00 TIP3 O +ATOM 49855 H1 TIP3 8530 25.102 35.201 59.789 1.00 0.00 TIP3 H +ATOM 49856 H2 TIP3 8530 24.004 35.689 58.949 1.00 0.00 TIP3 H +ATOM 49857 OH2 TIP3 8531 17.676 29.666 59.201 1.00 0.00 TIP3 O +ATOM 49858 H1 TIP3 8531 18.638 29.785 59.366 1.00 0.00 TIP3 H +ATOM 49859 H2 TIP3 8531 17.708 29.056 58.425 1.00 0.00 TIP3 H +ATOM 49860 OH2 TIP3 8532 16.405 35.111 64.257 1.00 0.00 TIP3 O +ATOM 49861 H1 TIP3 8532 15.820 34.681 63.588 1.00 0.00 TIP3 H +ATOM 49862 H2 TIP3 8532 16.687 34.359 64.772 1.00 0.00 TIP3 H +ATOM 49863 OH2 TIP3 8533 34.130 27.734 62.055 1.00 0.00 TIP3 O +ATOM 49864 H1 TIP3 8533 35.030 28.094 62.157 1.00 0.00 TIP3 H +ATOM 49865 H2 TIP3 8533 34.178 26.949 62.626 1.00 0.00 TIP3 H +ATOM 49866 OH2 TIP3 8534 34.680 25.630 63.678 1.00 0.00 TIP3 O +ATOM 49867 H1 TIP3 8534 33.948 25.106 64.069 1.00 0.00 TIP3 H +ATOM 49868 H2 TIP3 8534 35.183 25.933 64.460 1.00 0.00 TIP3 H +ATOM 49869 OH2 TIP3 8535 34.804 25.552 60.303 1.00 0.00 TIP3 O +ATOM 49870 H1 TIP3 8535 34.211 25.824 59.567 1.00 0.00 TIP3 H +ATOM 49871 H2 TIP3 8535 34.751 26.343 60.864 1.00 0.00 TIP3 H +ATOM 49872 OH2 TIP3 8536 33.253 22.791 58.765 1.00 0.00 TIP3 O +ATOM 49873 H1 TIP3 8536 33.215 23.441 58.056 1.00 0.00 TIP3 H +ATOM 49874 H2 TIP3 8536 32.971 21.969 58.303 1.00 0.00 TIP3 H +ATOM 49875 OH2 TIP3 8537 32.256 24.337 64.332 1.00 0.00 TIP3 O +ATOM 49876 H1 TIP3 8537 32.038 23.381 64.259 1.00 0.00 TIP3 H +ATOM 49877 H2 TIP3 8537 31.961 24.528 65.248 1.00 0.00 TIP3 H +ATOM 49878 OH2 TIP3 8538 32.476 20.269 57.914 1.00 0.00 TIP3 O +ATOM 49879 H1 TIP3 8538 33.042 19.794 58.561 1.00 0.00 TIP3 H +ATOM 49880 H2 TIP3 8538 31.595 19.882 58.041 1.00 0.00 TIP3 H +ATOM 49881 OH2 TIP3 8539 32.027 21.929 62.859 1.00 0.00 TIP3 O +ATOM 49882 H1 TIP3 8539 32.232 20.970 62.979 1.00 0.00 TIP3 H +ATOM 49883 H2 TIP3 8539 32.870 22.221 62.493 1.00 0.00 TIP3 H +ATOM 49884 OH2 TIP3 8540 32.675 19.022 62.844 1.00 0.00 TIP3 O +ATOM 49885 H1 TIP3 8540 32.842 18.607 63.700 1.00 0.00 TIP3 H +ATOM 49886 H2 TIP3 8540 32.062 18.364 62.448 1.00 0.00 TIP3 H +ATOM 49887 OH2 TIP3 8541 34.470 19.189 59.482 1.00 0.00 TIP3 O +ATOM 49888 H1 TIP3 8541 34.840 18.407 59.010 1.00 0.00 TIP3 H +ATOM 49889 H2 TIP3 8541 35.252 19.751 59.603 1.00 0.00 TIP3 H +ATOM 49890 OH2 TIP3 8542 16.741 19.267 62.712 1.00 0.00 TIP3 O +ATOM 49891 H1 TIP3 8542 15.854 19.320 62.336 1.00 0.00 TIP3 H +ATOM 49892 H2 TIP3 8542 17.246 19.602 61.931 1.00 0.00 TIP3 H +ATOM 49893 OH2 TIP3 8543 31.747 34.564 64.365 1.00 0.00 TIP3 O +ATOM 49894 H1 TIP3 8543 32.350 33.967 63.889 1.00 0.00 TIP3 H +ATOM 49895 H2 TIP3 8543 32.097 34.597 65.256 1.00 0.00 TIP3 H +ATOM 49896 OH2 TIP3 8544 18.177 17.169 60.653 1.00 0.00 TIP3 O +ATOM 49897 H1 TIP3 8544 18.473 17.776 59.928 1.00 0.00 TIP3 H +ATOM 49898 H2 TIP3 8544 17.520 17.729 61.094 1.00 0.00 TIP3 H +ATOM 49899 OH2 TIP3 8545 23.860 17.745 64.635 1.00 0.00 TIP3 O +ATOM 49900 H1 TIP3 8545 24.823 17.631 64.576 1.00 0.00 TIP3 H +ATOM 49901 H2 TIP3 8545 23.513 17.028 65.171 1.00 0.00 TIP3 H +ATOM 49902 OH2 TIP3 8546 30.732 17.376 61.897 1.00 0.00 TIP3 O +ATOM 49903 H1 TIP3 8546 29.973 17.959 61.763 1.00 0.00 TIP3 H +ATOM 49904 H2 TIP3 8546 30.335 16.517 62.177 1.00 0.00 TIP3 H +ATOM 49905 OH2 TIP3 8547 18.022 33.093 61.482 1.00 0.00 TIP3 O +ATOM 49906 H1 TIP3 8547 17.226 33.054 60.926 1.00 0.00 TIP3 H +ATOM 49907 H2 TIP3 8547 17.960 34.025 61.727 1.00 0.00 TIP3 H +ATOM 49908 OH2 TIP3 8548 20.120 18.891 59.359 1.00 0.00 TIP3 O +ATOM 49909 H1 TIP3 8548 20.391 18.546 58.486 1.00 0.00 TIP3 H +ATOM 49910 H2 TIP3 8548 20.841 19.443 59.665 1.00 0.00 TIP3 H +ATOM 49911 OH2 TIP3 8549 24.815 19.273 61.575 1.00 0.00 TIP3 O +ATOM 49912 H1 TIP3 8549 25.362 18.823 62.233 1.00 0.00 TIP3 H +ATOM 49913 H2 TIP3 8549 24.971 20.197 61.892 1.00 0.00 TIP3 H +ATOM 49914 OH2 TIP3 8550 26.861 34.392 59.894 1.00 0.00 TIP3 O +ATOM 49915 H1 TIP3 8550 27.802 34.539 59.683 1.00 0.00 TIP3 H +ATOM 49916 H2 TIP3 8550 26.626 33.840 59.114 1.00 0.00 TIP3 H +ATOM 49917 OH2 TIP3 8551 33.586 33.817 62.609 1.00 0.00 TIP3 O +ATOM 49918 H1 TIP3 8551 33.377 33.063 62.008 1.00 0.00 TIP3 H +ATOM 49919 H2 TIP3 8551 33.452 34.588 62.016 1.00 0.00 TIP3 H +ATOM 49920 OH2 TIP3 8552 19.781 34.083 58.484 1.00 0.00 TIP3 O +ATOM 49921 H1 TIP3 8552 19.465 34.290 59.378 1.00 0.00 TIP3 H +ATOM 49922 H2 TIP3 8552 20.533 33.492 58.666 1.00 0.00 TIP3 H +ATOM 49923 OH2 TIP3 8553 35.914 23.280 63.825 1.00 0.00 TIP3 O +ATOM 49924 H1 TIP3 8553 35.688 24.205 63.619 1.00 0.00 TIP3 H +ATOM 49925 H2 TIP3 8553 35.484 22.846 63.077 1.00 0.00 TIP3 H +ATOM 49926 OH2 TIP3 8554 36.747 28.904 62.088 1.00 0.00 TIP3 O +ATOM 49927 H1 TIP3 8554 36.415 29.272 61.251 1.00 0.00 TIP3 H +ATOM 49928 H2 TIP3 8554 36.836 29.732 62.612 1.00 0.00 TIP3 H +ATOM 49929 OH2 TIP3 8555 39.821 25.736 62.641 1.00 0.00 TIP3 O +ATOM 49930 H1 TIP3 8555 39.544 26.522 62.130 1.00 0.00 TIP3 H +ATOM 49931 H2 TIP3 8555 39.190 25.052 62.421 1.00 0.00 TIP3 H +ATOM 49932 OH2 TIP3 8556 39.197 32.911 63.844 1.00 0.00 TIP3 O +ATOM 49933 H1 TIP3 8556 39.316 33.004 64.797 1.00 0.00 TIP3 H +ATOM 49934 H2 TIP3 8556 38.280 33.219 63.881 1.00 0.00 TIP3 H +ATOM 49935 OH2 TIP3 8557 36.632 20.849 60.600 1.00 0.00 TIP3 O +ATOM 49936 H1 TIP3 8557 37.156 21.467 60.058 1.00 0.00 TIP3 H +ATOM 49937 H2 TIP3 8557 36.006 21.484 61.008 1.00 0.00 TIP3 H +ATOM 49938 OH2 TIP3 8558 38.477 21.966 63.706 1.00 0.00 TIP3 O +ATOM 49939 H1 TIP3 8558 37.605 22.168 64.088 1.00 0.00 TIP3 H +ATOM 49940 H2 TIP3 8558 38.697 21.084 64.072 1.00 0.00 TIP3 H +ATOM 49941 OH2 TIP3 8559 -40.297 19.518 64.112 1.00 0.00 TIP3 O +ATOM 49942 H1 TIP3 8559 -40.645 18.611 64.046 1.00 0.00 TIP3 H +ATOM 49943 H2 TIP3 8559 -39.470 19.384 63.630 1.00 0.00 TIP3 H +ATOM 49944 OH2 TIP3 8560 37.366 25.524 59.298 1.00 0.00 TIP3 O +ATOM 49945 H1 TIP3 8560 37.924 26.152 59.795 1.00 0.00 TIP3 H +ATOM 49946 H2 TIP3 8560 36.458 25.786 59.543 1.00 0.00 TIP3 H +ATOM 49947 OH2 TIP3 8561 38.775 27.440 60.836 1.00 0.00 TIP3 O +ATOM 49948 H1 TIP3 8561 38.071 27.841 61.379 1.00 0.00 TIP3 H +ATOM 49949 H2 TIP3 8561 39.205 28.248 60.535 1.00 0.00 TIP3 H +ATOM 49950 OH2 TIP3 8562 39.077 30.053 59.679 1.00 0.00 TIP3 O +ATOM 49951 H1 TIP3 8562 39.699 30.705 60.032 1.00 0.00 TIP3 H +ATOM 49952 H2 TIP3 8562 39.743 29.627 59.100 1.00 0.00 TIP3 H +ATOM 49953 OH2 TIP3 8563 37.616 22.726 58.836 1.00 0.00 TIP3 O +ATOM 49954 H1 TIP3 8563 37.613 23.690 59.006 1.00 0.00 TIP3 H +ATOM 49955 H2 TIP3 8563 36.730 22.551 58.491 1.00 0.00 TIP3 H +ATOM 49956 OH2 TIP3 8564 37.152 31.241 63.599 1.00 0.00 TIP3 O +ATOM 49957 H1 TIP3 8564 36.464 31.914 63.597 1.00 0.00 TIP3 H +ATOM 49958 H2 TIP3 8564 37.847 31.716 63.098 1.00 0.00 TIP3 H +ATOM 49959 OH2 TIP3 8565 36.491 29.759 59.176 1.00 0.00 TIP3 O +ATOM 49960 H1 TIP3 8565 37.448 29.823 59.399 1.00 0.00 TIP3 H +ATOM 49961 H2 TIP3 8565 36.528 29.104 58.440 1.00 0.00 TIP3 H +ATOM 49962 OH2 TIP3 8566 35.308 35.090 64.163 1.00 0.00 TIP3 O +ATOM 49963 H1 TIP3 8566 34.628 34.633 63.628 1.00 0.00 TIP3 H +ATOM 49964 H2 TIP3 8566 35.596 34.413 64.777 1.00 0.00 TIP3 H +ATOM 49965 OH2 TIP3 8567 35.763 19.140 62.626 1.00 0.00 TIP3 O +ATOM 49966 H1 TIP3 8567 34.808 19.271 62.540 1.00 0.00 TIP3 H +ATOM 49967 H2 TIP3 8567 36.118 19.675 61.908 1.00 0.00 TIP3 H +ATOM 49968 OH2 TIP3 8568 36.885 17.151 60.533 1.00 0.00 TIP3 O +ATOM 49969 H1 TIP3 8568 37.391 17.846 60.076 1.00 0.00 TIP3 H +ATOM 49970 H2 TIP3 8568 36.284 17.677 61.094 1.00 0.00 TIP3 H +ATOM 49971 OH2 TIP3 8569 36.831 33.069 61.560 1.00 0.00 TIP3 O +ATOM 49972 H1 TIP3 8569 36.136 33.044 60.883 1.00 0.00 TIP3 H +ATOM 49973 H2 TIP3 8569 36.867 34.029 61.693 1.00 0.00 TIP3 H +ATOM 49974 OH2 TIP3 8570 38.802 19.057 59.083 1.00 0.00 TIP3 O +ATOM 49975 H1 TIP3 8570 39.324 18.422 58.591 1.00 0.00 TIP3 H +ATOM 49976 H2 TIP3 8570 39.448 19.413 59.714 1.00 0.00 TIP3 H +ATOM 49977 OH2 TIP3 8571 38.579 34.045 58.546 1.00 0.00 TIP3 O +ATOM 49978 H1 TIP3 8571 38.326 34.390 59.411 1.00 0.00 TIP3 H +ATOM 49979 H2 TIP3 8571 39.390 33.552 58.678 1.00 0.00 TIP3 H +ATOM 49980 OH2 TIP3 8572 -26.804 40.214 64.494 1.00 0.00 TIP3 O +ATOM 49981 H1 TIP3 8572 -26.513 39.467 65.058 1.00 0.00 TIP3 H +ATOM 49982 H2 TIP3 8572 -26.054 40.347 63.919 1.00 0.00 TIP3 H +ATOM 49983 OH2 TIP3 8573 -23.428 35.546 60.721 1.00 0.00 TIP3 O +ATOM 49984 H1 TIP3 8573 -24.365 35.709 60.993 1.00 0.00 TIP3 H +ATOM 49985 H2 TIP3 8573 -23.101 36.319 60.234 1.00 0.00 TIP3 H +ATOM 49986 OH2 TIP3 8574 -30.056 38.873 59.147 1.00 0.00 TIP3 O +ATOM 49987 H1 TIP3 8574 -30.488 38.884 60.023 1.00 0.00 TIP3 H +ATOM 49988 H2 TIP3 8574 -30.521 38.105 58.768 1.00 0.00 TIP3 H +ATOM 49989 OH2 TIP3 8575 -33.403 39.098 58.199 1.00 0.00 TIP3 O +ATOM 49990 H1 TIP3 8575 -33.860 38.948 59.038 1.00 0.00 TIP3 H +ATOM 49991 H2 TIP3 8575 -33.954 39.807 57.809 1.00 0.00 TIP3 H +ATOM 49992 OH2 TIP3 8576 -38.968 -40.856 60.308 1.00 0.00 TIP3 O +ATOM 49993 H1 TIP3 8576 -38.162 -40.397 60.004 1.00 0.00 TIP3 H +ATOM 49994 H2 TIP3 8576 -39.014 -40.315 61.116 1.00 0.00 TIP3 H +ATOM 49995 OH2 TIP3 8577 -35.660 38.238 63.588 1.00 0.00 TIP3 O +ATOM 49996 H1 TIP3 8577 -35.824 37.303 63.687 1.00 0.00 TIP3 H +ATOM 49997 H2 TIP3 8577 -34.723 38.253 63.347 1.00 0.00 TIP3 H +ATOM 49998 OH2 TIP3 8578 -27.411 39.582 59.675 1.00 0.00 TIP3 O +ATOM 49999 H1 TIP3 8578 -28.398 39.567 59.565 1.00 0.00 TIP3 H +ATOM 50000 H2 TIP3 8578 -27.253 40.488 59.986 1.00 0.00 TIP3 H +ATOM 50001 OH2 TIP3 8579 -28.338 38.960 61.988 1.00 0.00 TIP3 O +ATOM 50002 H1 TIP3 8579 -27.750 39.043 61.224 1.00 0.00 TIP3 H +ATOM 50003 H2 TIP3 8579 -27.762 38.811 62.763 1.00 0.00 TIP3 H +ATOM 50004 OH2 TIP3 8580 -30.265 37.533 63.783 1.00 0.00 TIP3 O +ATOM 50005 H1 TIP3 8580 -30.315 38.205 64.479 1.00 0.00 TIP3 H +ATOM 50006 H2 TIP3 8580 -29.310 37.652 63.575 1.00 0.00 TIP3 H +ATOM 50007 OH2 TIP3 8581 -34.364 38.453 60.681 1.00 0.00 TIP3 O +ATOM 50008 H1 TIP3 8581 -34.404 39.360 61.020 1.00 0.00 TIP3 H +ATOM 50009 H2 TIP3 8581 -33.432 38.191 60.843 1.00 0.00 TIP3 H +ATOM 50010 OH2 TIP3 8582 -24.166 39.216 58.042 1.00 0.00 TIP3 O +ATOM 50011 H1 TIP3 8582 -23.396 38.706 58.358 1.00 0.00 TIP3 H +ATOM 50012 H2 TIP3 8582 -24.919 38.612 57.890 1.00 0.00 TIP3 H +ATOM 50013 OH2 TIP3 8583 -23.793 37.678 62.851 1.00 0.00 TIP3 O +ATOM 50014 H1 TIP3 8583 -23.704 37.531 63.803 1.00 0.00 TIP3 H +ATOM 50015 H2 TIP3 8583 -24.611 37.159 62.729 1.00 0.00 TIP3 H +ATOM 50016 OH2 TIP3 8584 -22.035 37.897 59.416 1.00 0.00 TIP3 O +ATOM 50017 H1 TIP3 8584 -21.498 37.242 58.914 1.00 0.00 TIP3 H +ATOM 50018 H2 TIP3 8584 -21.328 38.569 59.612 1.00 0.00 TIP3 H +ATOM 50019 OH2 TIP3 8585 -40.047 37.637 61.765 1.00 0.00 TIP3 O +ATOM 50020 H1 TIP3 8585 -40.581 37.999 62.496 1.00 0.00 TIP3 H +ATOM 50021 H2 TIP3 8585 -39.308 38.273 61.683 1.00 0.00 TIP3 H +ATOM 50022 OH2 TIP3 8586 -38.441 35.991 60.516 1.00 0.00 TIP3 O +ATOM 50023 H1 TIP3 8586 -37.992 36.666 59.982 1.00 0.00 TIP3 H +ATOM 50024 H2 TIP3 8586 -39.071 36.514 61.056 1.00 0.00 TIP3 H +ATOM 50025 OH2 TIP3 8587 -32.787 36.071 64.409 1.00 0.00 TIP3 O +ATOM 50026 H1 TIP3 8587 -31.903 36.488 64.459 1.00 0.00 TIP3 H +ATOM 50027 H2 TIP3 8587 -33.196 36.127 65.266 1.00 0.00 TIP3 H +ATOM 50028 OH2 TIP3 8588 -25.860 36.235 61.575 1.00 0.00 TIP3 O +ATOM 50029 H1 TIP3 8588 -26.570 36.783 61.944 1.00 0.00 TIP3 H +ATOM 50030 H2 TIP3 8588 -26.120 35.439 62.101 1.00 0.00 TIP3 H +ATOM 50031 OH2 TIP3 8589 -36.669 37.929 59.064 1.00 0.00 TIP3 O +ATOM 50032 H1 TIP3 8589 -36.163 37.319 58.497 1.00 0.00 TIP3 H +ATOM 50033 H2 TIP3 8589 -35.944 38.213 59.652 1.00 0.00 TIP3 H +ATOM 50034 OH2 TIP3 8590 -31.606 38.224 61.451 1.00 0.00 TIP3 O +ATOM 50035 H1 TIP3 8590 -31.300 37.617 62.158 1.00 0.00 TIP3 H +ATOM 50036 H2 TIP3 8590 -31.585 39.054 61.951 1.00 0.00 TIP3 H +ATOM 50037 OH2 TIP3 8591 -7.953 39.636 64.260 1.00 0.00 TIP3 O +ATOM 50038 H1 TIP3 8591 -7.632 39.446 65.163 1.00 0.00 TIP3 H +ATOM 50039 H2 TIP3 8591 -7.299 40.311 63.975 1.00 0.00 TIP3 H +ATOM 50040 OH2 TIP3 8592 -4.604 35.674 60.774 1.00 0.00 TIP3 O +ATOM 50041 H1 TIP3 8592 -5.570 35.887 60.734 1.00 0.00 TIP3 H +ATOM 50042 H2 TIP3 8592 -4.364 36.512 60.302 1.00 0.00 TIP3 H +ATOM 50043 OH2 TIP3 8593 -11.245 38.904 59.145 1.00 0.00 TIP3 O +ATOM 50044 H1 TIP3 8593 -11.700 38.875 60.013 1.00 0.00 TIP3 H +ATOM 50045 H2 TIP3 8593 -11.644 38.102 58.760 1.00 0.00 TIP3 H +ATOM 50046 OH2 TIP3 8594 -14.651 39.068 58.177 1.00 0.00 TIP3 O +ATOM 50047 H1 TIP3 8594 -14.949 38.999 59.100 1.00 0.00 TIP3 H +ATOM 50048 H2 TIP3 8594 -15.168 39.817 57.882 1.00 0.00 TIP3 H +ATOM 50049 OH2 TIP3 8595 -20.208 -40.862 60.539 1.00 0.00 TIP3 O +ATOM 50050 H1 TIP3 8595 -19.475 -40.318 60.199 1.00 0.00 TIP3 H +ATOM 50051 H2 TIP3 8595 -20.667 -40.209 61.080 1.00 0.00 TIP3 H +ATOM 50052 OH2 TIP3 8596 -16.696 38.238 63.755 1.00 0.00 TIP3 O +ATOM 50053 H1 TIP3 8596 -16.997 37.336 63.642 1.00 0.00 TIP3 H +ATOM 50054 H2 TIP3 8596 -15.889 38.271 63.225 1.00 0.00 TIP3 H +ATOM 50055 OH2 TIP3 8597 -8.861 39.863 60.158 1.00 0.00 TIP3 O +ATOM 50056 H1 TIP3 8597 -9.600 39.673 59.513 1.00 0.00 TIP3 H +ATOM 50057 H2 TIP3 8597 -8.356 40.562 59.736 1.00 0.00 TIP3 H +ATOM 50058 OH2 TIP3 8598 -9.206 38.319 62.241 1.00 0.00 TIP3 O +ATOM 50059 H1 TIP3 8598 -8.948 38.658 61.345 1.00 0.00 TIP3 H +ATOM 50060 H2 TIP3 8598 -8.499 38.626 62.835 1.00 0.00 TIP3 H +ATOM 50061 OH2 TIP3 8599 -11.137 37.352 63.908 1.00 0.00 TIP3 O +ATOM 50062 H1 TIP3 8599 -11.425 38.079 64.471 1.00 0.00 TIP3 H +ATOM 50063 H2 TIP3 8599 -10.375 37.758 63.445 1.00 0.00 TIP3 H +ATOM 50064 OH2 TIP3 8600 -15.591 38.307 60.609 1.00 0.00 TIP3 O +ATOM 50065 H1 TIP3 8600 -15.574 39.246 60.940 1.00 0.00 TIP3 H +ATOM 50066 H2 TIP3 8600 -14.651 38.123 60.775 1.00 0.00 TIP3 H +ATOM 50067 OH2 TIP3 8601 -5.222 39.044 57.797 1.00 0.00 TIP3 O +ATOM 50068 H1 TIP3 8601 -4.656 38.822 58.565 1.00 0.00 TIP3 H +ATOM 50069 H2 TIP3 8601 -6.065 38.721 58.160 1.00 0.00 TIP3 H +ATOM 50070 OH2 TIP3 8602 -4.914 38.193 62.678 1.00 0.00 TIP3 O +ATOM 50071 H1 TIP3 8602 -4.824 37.986 63.618 1.00 0.00 TIP3 H +ATOM 50072 H2 TIP3 8602 -5.674 37.687 62.337 1.00 0.00 TIP3 H +ATOM 50073 OH2 TIP3 8603 -3.230 37.882 59.501 1.00 0.00 TIP3 O +ATOM 50074 H1 TIP3 8603 -2.726 37.268 58.943 1.00 0.00 TIP3 H +ATOM 50075 H2 TIP3 8603 -2.559 38.592 59.647 1.00 0.00 TIP3 H +ATOM 50076 OH2 TIP3 8604 -20.906 37.966 62.699 1.00 0.00 TIP3 O +ATOM 50077 H1 TIP3 8604 -21.851 38.142 62.616 1.00 0.00 TIP3 H +ATOM 50078 H2 TIP3 8604 -20.525 38.462 61.952 1.00 0.00 TIP3 H +ATOM 50079 OH2 TIP3 8605 -19.672 36.021 60.529 1.00 0.00 TIP3 O +ATOM 50080 H1 TIP3 8605 -19.145 36.676 60.032 1.00 0.00 TIP3 H +ATOM 50081 H2 TIP3 8605 -20.173 36.590 61.133 1.00 0.00 TIP3 H +ATOM 50082 OH2 TIP3 8606 -13.923 36.133 64.429 1.00 0.00 TIP3 O +ATOM 50083 H1 TIP3 8606 -13.024 36.489 64.524 1.00 0.00 TIP3 H +ATOM 50084 H2 TIP3 8606 -14.348 36.103 65.278 1.00 0.00 TIP3 H +ATOM 50085 OH2 TIP3 8607 -7.266 36.211 62.254 1.00 0.00 TIP3 O +ATOM 50086 H1 TIP3 8607 -7.708 36.732 61.545 1.00 0.00 TIP3 H +ATOM 50087 H2 TIP3 8607 -7.675 35.329 62.089 1.00 0.00 TIP3 H +ATOM 50088 OH2 TIP3 8608 -17.849 37.962 59.059 1.00 0.00 TIP3 O +ATOM 50089 H1 TIP3 8608 -17.342 37.337 58.513 1.00 0.00 TIP3 H +ATOM 50090 H2 TIP3 8608 -17.123 38.241 59.665 1.00 0.00 TIP3 H +ATOM 50091 OH2 TIP3 8609 -12.526 38.250 61.497 1.00 0.00 TIP3 O +ATOM 50092 H1 TIP3 8609 -12.573 37.626 62.236 1.00 0.00 TIP3 H +ATOM 50093 H2 TIP3 8609 -12.963 39.054 61.847 1.00 0.00 TIP3 H +ATOM 50094 OH2 TIP3 8610 10.840 39.621 64.306 1.00 0.00 TIP3 O +ATOM 50095 H1 TIP3 8610 11.287 39.426 65.150 1.00 0.00 TIP3 H +ATOM 50096 H2 TIP3 8610 11.402 40.345 63.992 1.00 0.00 TIP3 H +ATOM 50097 OH2 TIP3 8611 14.069 35.769 60.382 1.00 0.00 TIP3 O +ATOM 50098 H1 TIP3 8611 13.280 35.971 60.917 1.00 0.00 TIP3 H +ATOM 50099 H2 TIP3 8611 14.477 36.640 60.254 1.00 0.00 TIP3 H +ATOM 50100 OH2 TIP3 8612 7.616 38.881 59.138 1.00 0.00 TIP3 O +ATOM 50101 H1 TIP3 8612 7.158 38.886 59.999 1.00 0.00 TIP3 H +ATOM 50102 H2 TIP3 8612 7.182 38.101 58.751 1.00 0.00 TIP3 H +ATOM 50103 OH2 TIP3 8613 4.406 39.225 58.594 1.00 0.00 TIP3 O +ATOM 50104 H1 TIP3 8613 3.721 38.802 59.116 1.00 0.00 TIP3 H +ATOM 50105 H2 TIP3 8613 3.928 39.593 57.828 1.00 0.00 TIP3 H +ATOM 50106 OH2 TIP3 8614 -1.270 -40.908 60.530 1.00 0.00 TIP3 O +ATOM 50107 H1 TIP3 8614 -0.620 -40.294 60.147 1.00 0.00 TIP3 H +ATOM 50108 H2 TIP3 8614 -1.807 -40.269 61.030 1.00 0.00 TIP3 H +ATOM 50109 OH2 TIP3 8615 2.191 38.216 63.790 1.00 0.00 TIP3 O +ATOM 50110 H1 TIP3 8615 1.834 37.337 63.659 1.00 0.00 TIP3 H +ATOM 50111 H2 TIP3 8615 2.967 38.236 63.219 1.00 0.00 TIP3 H +ATOM 50112 OH2 TIP3 8616 10.252 39.528 59.838 1.00 0.00 TIP3 O +ATOM 50113 H1 TIP3 8616 9.311 39.610 59.542 1.00 0.00 TIP3 H +ATOM 50114 H2 TIP3 8616 10.532 40.445 59.951 1.00 0.00 TIP3 H +ATOM 50115 OH2 TIP3 8617 9.543 38.568 62.163 1.00 0.00 TIP3 O +ATOM 50116 H1 TIP3 8617 9.874 38.956 61.327 1.00 0.00 TIP3 H +ATOM 50117 H2 TIP3 8617 10.129 38.969 62.832 1.00 0.00 TIP3 H +ATOM 50118 OH2 TIP3 8618 7.667 37.401 63.942 1.00 0.00 TIP3 O +ATOM 50119 H1 TIP3 8618 7.410 38.225 64.363 1.00 0.00 TIP3 H +ATOM 50120 H2 TIP3 8618 8.449 37.746 63.443 1.00 0.00 TIP3 H +ATOM 50121 OH2 TIP3 8619 3.288 38.380 60.794 1.00 0.00 TIP3 O +ATOM 50122 H1 TIP3 8619 3.255 39.337 60.951 1.00 0.00 TIP3 H +ATOM 50123 H2 TIP3 8619 4.252 38.195 60.798 1.00 0.00 TIP3 H +ATOM 50124 OH2 TIP3 8620 13.587 39.093 57.953 1.00 0.00 TIP3 O +ATOM 50125 H1 TIP3 8620 14.186 38.720 58.632 1.00 0.00 TIP3 H +ATOM 50126 H2 TIP3 8620 12.743 38.652 58.100 1.00 0.00 TIP3 H +ATOM 50127 OH2 TIP3 8621 13.900 37.819 62.845 1.00 0.00 TIP3 O +ATOM 50128 H1 TIP3 8621 14.031 37.418 63.712 1.00 0.00 TIP3 H +ATOM 50129 H2 TIP3 8621 13.184 37.257 62.494 1.00 0.00 TIP3 H +ATOM 50130 OH2 TIP3 8622 15.584 37.897 59.506 1.00 0.00 TIP3 O +ATOM 50131 H1 TIP3 8622 16.053 37.223 58.978 1.00 0.00 TIP3 H +ATOM 50132 H2 TIP3 8622 16.293 38.564 59.653 1.00 0.00 TIP3 H +ATOM 50133 OH2 TIP3 8623 -2.036 37.984 62.708 1.00 0.00 TIP3 O +ATOM 50134 H1 TIP3 8623 -2.964 38.210 62.536 1.00 0.00 TIP3 H +ATOM 50135 H2 TIP3 8623 -1.626 38.446 61.955 1.00 0.00 TIP3 H +ATOM 50136 OH2 TIP3 8624 -0.834 36.000 60.535 1.00 0.00 TIP3 O +ATOM 50137 H1 TIP3 8624 -0.310 36.675 60.047 1.00 0.00 TIP3 H +ATOM 50138 H2 TIP3 8624 -1.332 36.602 61.112 1.00 0.00 TIP3 H +ATOM 50139 OH2 TIP3 8625 4.994 36.034 64.470 1.00 0.00 TIP3 O +ATOM 50140 H1 TIP3 8625 5.799 36.593 64.449 1.00 0.00 TIP3 H +ATOM 50141 H2 TIP3 8625 4.444 36.299 65.208 1.00 0.00 TIP3 H +ATOM 50142 OH2 TIP3 8626 11.873 36.308 61.899 1.00 0.00 TIP3 O +ATOM 50143 H1 TIP3 8626 11.095 36.850 61.721 1.00 0.00 TIP3 H +ATOM 50144 H2 TIP3 8626 11.500 35.434 62.179 1.00 0.00 TIP3 H +ATOM 50145 OH2 TIP3 8627 1.005 37.944 59.040 1.00 0.00 TIP3 O +ATOM 50146 H1 TIP3 8627 1.502 37.320 58.487 1.00 0.00 TIP3 H +ATOM 50147 H2 TIP3 8627 1.703 38.228 59.661 1.00 0.00 TIP3 H +ATOM 50148 OH2 TIP3 8628 6.164 38.247 61.444 1.00 0.00 TIP3 O +ATOM 50149 H1 TIP3 8628 6.360 37.597 62.137 1.00 0.00 TIP3 H +ATOM 50150 H2 TIP3 8628 6.078 39.062 61.950 1.00 0.00 TIP3 H +ATOM 50151 OH2 TIP3 8629 29.747 39.629 64.267 1.00 0.00 TIP3 O +ATOM 50152 H1 TIP3 8629 30.124 39.434 65.146 1.00 0.00 TIP3 H +ATOM 50153 H2 TIP3 8629 30.291 40.383 63.997 1.00 0.00 TIP3 H +ATOM 50154 OH2 TIP3 8630 33.094 35.663 60.631 1.00 0.00 TIP3 O +ATOM 50155 H1 TIP3 8630 32.198 35.855 60.981 1.00 0.00 TIP3 H +ATOM 50156 H2 TIP3 8630 33.344 36.545 60.291 1.00 0.00 TIP3 H +ATOM 50157 OH2 TIP3 8631 26.470 38.889 59.128 1.00 0.00 TIP3 O +ATOM 50158 H1 TIP3 8631 26.050 38.872 60.010 1.00 0.00 TIP3 H +ATOM 50159 H2 TIP3 8631 26.056 38.092 58.745 1.00 0.00 TIP3 H +ATOM 50160 OH2 TIP3 8632 23.119 39.175 58.251 1.00 0.00 TIP3 O +ATOM 50161 H1 TIP3 8632 22.688 38.897 59.074 1.00 0.00 TIP3 H +ATOM 50162 H2 TIP3 8632 22.464 39.738 57.846 1.00 0.00 TIP3 H +ATOM 50163 OH2 TIP3 8633 17.542 -40.902 60.537 1.00 0.00 TIP3 O +ATOM 50164 H1 TIP3 8633 18.216 -40.313 60.163 1.00 0.00 TIP3 H +ATOM 50165 H2 TIP3 8633 17.039 -40.247 61.049 1.00 0.00 TIP3 H +ATOM 50166 OH2 TIP3 8634 21.016 38.231 63.768 1.00 0.00 TIP3 O +ATOM 50167 H1 TIP3 8634 20.690 37.333 63.672 1.00 0.00 TIP3 H +ATOM 50168 H2 TIP3 8634 21.840 38.216 63.271 1.00 0.00 TIP3 H +ATOM 50169 OH2 TIP3 8635 29.081 39.526 59.838 1.00 0.00 TIP3 O +ATOM 50170 H1 TIP3 8635 28.139 39.594 59.549 1.00 0.00 TIP3 H +ATOM 50171 H2 TIP3 8635 29.356 40.448 59.946 1.00 0.00 TIP3 H +ATOM 50172 OH2 TIP3 8636 28.405 38.551 62.173 1.00 0.00 TIP3 O +ATOM 50173 H1 TIP3 8636 28.735 38.953 61.335 1.00 0.00 TIP3 H +ATOM 50174 H2 TIP3 8636 28.962 38.960 62.862 1.00 0.00 TIP3 H +ATOM 50175 OH2 TIP3 8637 26.530 37.434 63.922 1.00 0.00 TIP3 O +ATOM 50176 H1 TIP3 8637 26.277 38.210 64.431 1.00 0.00 TIP3 H +ATOM 50177 H2 TIP3 8637 27.310 37.811 63.456 1.00 0.00 TIP3 H +ATOM 50178 OH2 TIP3 8638 22.188 38.441 60.658 1.00 0.00 TIP3 O +ATOM 50179 H1 TIP3 8638 22.124 39.354 60.982 1.00 0.00 TIP3 H +ATOM 50180 H2 TIP3 8638 23.121 38.188 60.825 1.00 0.00 TIP3 H +ATOM 50181 OH2 TIP3 8639 32.465 39.118 57.946 1.00 0.00 TIP3 O +ATOM 50182 H1 TIP3 8639 33.070 38.720 58.600 1.00 0.00 TIP3 H +ATOM 50183 H2 TIP3 8639 31.629 38.655 58.077 1.00 0.00 TIP3 H +ATOM 50184 OH2 TIP3 8640 32.754 37.790 62.841 1.00 0.00 TIP3 O +ATOM 50185 H1 TIP3 8640 32.849 37.437 63.728 1.00 0.00 TIP3 H +ATOM 50186 H2 TIP3 8640 32.024 37.245 62.503 1.00 0.00 TIP3 H +ATOM 50187 OH2 TIP3 8641 34.485 37.901 59.540 1.00 0.00 TIP3 O +ATOM 50188 H1 TIP3 8641 34.876 37.231 58.945 1.00 0.00 TIP3 H +ATOM 50189 H2 TIP3 8641 35.177 38.581 59.602 1.00 0.00 TIP3 H +ATOM 50190 OH2 TIP3 8642 16.844 38.000 62.725 1.00 0.00 TIP3 O +ATOM 50191 H1 TIP3 8642 15.892 38.129 62.582 1.00 0.00 TIP3 H +ATOM 50192 H2 TIP3 8642 17.205 38.451 61.939 1.00 0.00 TIP3 H +ATOM 50193 OH2 TIP3 8643 18.100 36.005 60.557 1.00 0.00 TIP3 O +ATOM 50194 H1 TIP3 8643 18.546 36.697 60.033 1.00 0.00 TIP3 H +ATOM 50195 H2 TIP3 8643 17.512 36.560 61.096 1.00 0.00 TIP3 H +ATOM 50196 OH2 TIP3 8644 23.804 36.417 64.363 1.00 0.00 TIP3 O +ATOM 50197 H1 TIP3 8644 24.766 36.438 64.476 1.00 0.00 TIP3 H +ATOM 50198 H2 TIP3 8644 23.370 35.991 65.095 1.00 0.00 TIP3 H +ATOM 50199 OH2 TIP3 8645 30.740 36.282 61.894 1.00 0.00 TIP3 O +ATOM 50200 H1 TIP3 8645 29.964 36.832 61.735 1.00 0.00 TIP3 H +ATOM 50201 H2 TIP3 8645 30.334 35.420 62.157 1.00 0.00 TIP3 H +ATOM 50202 OH2 TIP3 8646 19.870 37.913 59.071 1.00 0.00 TIP3 O +ATOM 50203 H1 TIP3 8646 20.370 37.309 58.496 1.00 0.00 TIP3 H +ATOM 50204 H2 TIP3 8646 20.577 38.197 59.681 1.00 0.00 TIP3 H +ATOM 50205 OH2 TIP3 8647 25.007 38.254 61.448 1.00 0.00 TIP3 O +ATOM 50206 H1 TIP3 8647 25.216 37.608 62.148 1.00 0.00 TIP3 H +ATOM 50207 H2 TIP3 8647 24.935 39.069 61.955 1.00 0.00 TIP3 H +ATOM 50208 OH2 TIP3 8648 36.483 -40.884 60.624 1.00 0.00 TIP3 O +ATOM 50209 H1 TIP3 8648 36.866 -40.243 60.023 1.00 0.00 TIP3 H +ATOM 50210 H2 TIP3 8648 35.815 -40.316 61.058 1.00 0.00 TIP3 H +ATOM 50211 OH2 TIP3 8649 -40.314 38.377 64.129 1.00 0.00 TIP3 O +ATOM 50212 H1 TIP3 8649 -40.644 37.468 64.023 1.00 0.00 TIP3 H +ATOM 50213 H2 TIP3 8649 -39.441 38.266 63.753 1.00 0.00 TIP3 H +ATOM 50214 OH2 TIP3 8650 35.763 38.039 62.740 1.00 0.00 TIP3 O +ATOM 50215 H1 TIP3 8650 34.796 38.081 62.604 1.00 0.00 TIP3 H +ATOM 50216 H2 TIP3 8650 36.064 38.444 61.912 1.00 0.00 TIP3 H +ATOM 50217 OH2 TIP3 8651 36.897 35.983 60.592 1.00 0.00 TIP3 O +ATOM 50218 H1 TIP3 8651 37.328 36.638 60.018 1.00 0.00 TIP3 H +ATOM 50219 H2 TIP3 8651 36.310 36.551 61.112 1.00 0.00 TIP3 H +ATOM 50220 OH2 TIP3 8652 38.817 37.985 59.116 1.00 0.00 TIP3 O +ATOM 50221 H1 TIP3 8652 39.145 37.288 58.526 1.00 0.00 TIP3 H +ATOM 50222 H2 TIP3 8652 39.564 38.064 59.725 1.00 0.00 TIP3 H +ATOM 50223 OH2 TIP3 8653 -28.010 -30.025 -60.694 1.00 0.00 TIP3 O +ATOM 50224 H1 TIP3 8653 -28.205 -29.087 -60.498 1.00 0.00 TIP3 H +ATOM 50225 H2 TIP3 8653 -28.929 -30.291 -60.940 1.00 0.00 TIP3 H +ATOM 50226 OH2 TIP3 8654 -29.294 -30.836 -57.091 1.00 0.00 TIP3 O +ATOM 50227 H1 TIP3 8654 -29.388 -31.474 -56.372 1.00 0.00 TIP3 H +ATOM 50228 H2 TIP3 8654 -29.795 -31.248 -57.825 1.00 0.00 TIP3 H +ATOM 50229 OH2 TIP3 8655 -36.925 -31.077 -55.489 1.00 0.00 TIP3 O +ATOM 50230 H1 TIP3 8655 -36.896 -31.833 -54.871 1.00 0.00 TIP3 H +ATOM 50231 H2 TIP3 8655 -36.166 -30.546 -55.221 1.00 0.00 TIP3 H +ATOM 50232 OH2 TIP3 8656 -25.628 -27.848 -58.722 1.00 0.00 TIP3 O +ATOM 50233 H1 TIP3 8656 -26.107 -28.560 -58.283 1.00 0.00 TIP3 H +ATOM 50234 H2 TIP3 8656 -25.628 -27.161 -58.025 1.00 0.00 TIP3 H +ATOM 50235 OH2 TIP3 8657 -35.989 -26.667 -57.009 1.00 0.00 TIP3 O +ATOM 50236 H1 TIP3 8657 -36.367 -27.519 -57.313 1.00 0.00 TIP3 H +ATOM 50237 H2 TIP3 8657 -35.045 -26.892 -57.061 1.00 0.00 TIP3 H +ATOM 50238 OH2 TIP3 8658 -39.266 -33.226 -61.850 1.00 0.00 TIP3 O +ATOM 50239 H1 TIP3 8658 -39.666 -32.377 -61.542 1.00 0.00 TIP3 H +ATOM 50240 H2 TIP3 8658 -40.066 -33.754 -61.964 1.00 0.00 TIP3 H +ATOM 50241 OH2 TIP3 8659 -38.615 -30.845 -59.260 1.00 0.00 TIP3 O +ATOM 50242 H1 TIP3 8659 -38.488 -31.783 -58.979 1.00 0.00 TIP3 H +ATOM 50243 H2 TIP3 8659 -38.074 -30.797 -60.055 1.00 0.00 TIP3 H +ATOM 50244 OH2 TIP3 8660 -28.512 -22.689 -58.518 1.00 0.00 TIP3 O +ATOM 50245 H1 TIP3 8660 -27.888 -23.378 -58.846 1.00 0.00 TIP3 H +ATOM 50246 H2 TIP3 8660 -28.745 -23.073 -57.669 1.00 0.00 TIP3 H +ATOM 50247 OH2 TIP3 8661 -30.972 -28.379 -56.495 1.00 0.00 TIP3 O +ATOM 50248 H1 TIP3 8661 -30.731 -28.958 -57.250 1.00 0.00 TIP3 H +ATOM 50249 H2 TIP3 8661 -30.090 -28.283 -56.092 1.00 0.00 TIP3 H +ATOM 50250 OH2 TIP3 8662 -22.387 -36.821 -55.875 1.00 0.00 TIP3 O +ATOM 50251 H1 TIP3 8662 -22.225 -36.181 -55.141 1.00 0.00 TIP3 H +ATOM 50252 H2 TIP3 8662 -21.831 -36.399 -56.553 1.00 0.00 TIP3 H +ATOM 50253 OH2 TIP3 8663 -27.806 -33.960 -56.228 1.00 0.00 TIP3 O +ATOM 50254 H1 TIP3 8663 -27.614 -34.919 -56.241 1.00 0.00 TIP3 H +ATOM 50255 H2 TIP3 8663 -27.922 -33.792 -57.185 1.00 0.00 TIP3 H +ATOM 50256 OH2 TIP3 8664 -34.745 -35.877 -59.109 1.00 0.00 TIP3 O +ATOM 50257 H1 TIP3 8664 -34.535 -35.051 -59.598 1.00 0.00 TIP3 H +ATOM 50258 H2 TIP3 8664 -35.035 -36.458 -59.841 1.00 0.00 TIP3 H +ATOM 50259 OH2 TIP3 8665 -26.933 -35.825 -60.665 1.00 0.00 TIP3 O +ATOM 50260 H1 TIP3 8665 -26.297 -36.092 -59.964 1.00 0.00 TIP3 H +ATOM 50261 H2 TIP3 8665 -26.399 -35.209 -61.186 1.00 0.00 TIP3 H +ATOM 50262 OH2 TIP3 8666 -37.671 -33.260 -58.355 1.00 0.00 TIP3 O +ATOM 50263 H1 TIP3 8666 -37.349 -33.985 -57.810 1.00 0.00 TIP3 H +ATOM 50264 H2 TIP3 8666 -38.014 -33.717 -59.140 1.00 0.00 TIP3 H +ATOM 50265 OH2 TIP3 8667 -33.114 -32.002 -58.841 1.00 0.00 TIP3 O +ATOM 50266 H1 TIP3 8667 -32.240 -32.400 -58.683 1.00 0.00 TIP3 H +ATOM 50267 H2 TIP3 8667 -33.438 -32.560 -59.572 1.00 0.00 TIP3 H +ATOM 50268 OH2 TIP3 8668 -21.953 -35.362 -53.615 1.00 0.00 TIP3 O +ATOM 50269 H1 TIP3 8668 -22.534 -34.581 -53.727 1.00 0.00 TIP3 H +ATOM 50270 H2 TIP3 8668 -21.859 -35.382 -52.649 1.00 0.00 TIP3 H +ATOM 50271 OH2 TIP3 8669 -35.743 -36.924 -55.025 1.00 0.00 TIP3 O +ATOM 50272 H1 TIP3 8669 -36.037 -36.341 -55.756 1.00 0.00 TIP3 H +ATOM 50273 H2 TIP3 8669 -36.393 -36.693 -54.318 1.00 0.00 TIP3 H +ATOM 50274 OH2 TIP3 8670 -28.367 -27.405 -61.502 1.00 0.00 TIP3 O +ATOM 50275 H1 TIP3 8670 -28.760 -27.792 -62.308 1.00 0.00 TIP3 H +ATOM 50276 H2 TIP3 8670 -28.849 -26.557 -61.434 1.00 0.00 TIP3 H +ATOM 50277 OH2 TIP3 8671 -33.247 -29.324 -54.733 1.00 0.00 TIP3 O +ATOM 50278 H1 TIP3 8671 -33.963 -28.680 -54.542 1.00 0.00 TIP3 H +ATOM 50279 H2 TIP3 8671 -32.547 -28.747 -55.082 1.00 0.00 TIP3 H +ATOM 50280 OH2 TIP3 8672 -25.131 -36.369 -58.699 1.00 0.00 TIP3 O +ATOM 50281 H1 TIP3 8672 -25.339 -37.186 -58.224 1.00 0.00 TIP3 H +ATOM 50282 H2 TIP3 8672 -24.440 -35.996 -58.129 1.00 0.00 TIP3 H +ATOM 50283 OH2 TIP3 8673 -36.167 -35.168 -56.993 1.00 0.00 TIP3 O +ATOM 50284 H1 TIP3 8673 -35.635 -34.408 -56.667 1.00 0.00 TIP3 H +ATOM 50285 H2 TIP3 8673 -35.638 -35.488 -57.767 1.00 0.00 TIP3 H +ATOM 50286 OH2 TIP3 8674 -34.726 -27.205 -53.982 1.00 0.00 TIP3 O +ATOM 50287 H1 TIP3 8674 -34.972 -26.357 -54.381 1.00 0.00 TIP3 H +ATOM 50288 H2 TIP3 8674 -35.613 -27.430 -53.582 1.00 0.00 TIP3 H +ATOM 50289 OH2 TIP3 8675 -38.738 -27.690 -63.161 1.00 0.00 TIP3 O +ATOM 50290 H1 TIP3 8675 -39.020 -27.351 -64.020 1.00 0.00 TIP3 H +ATOM 50291 H2 TIP3 8675 -38.634 -26.893 -62.602 1.00 0.00 TIP3 H +ATOM 50292 OH2 TIP3 8676 -25.195 -26.086 -56.535 1.00 0.00 TIP3 O +ATOM 50293 H1 TIP3 8676 -26.124 -25.895 -56.284 1.00 0.00 TIP3 H +ATOM 50294 H2 TIP3 8676 -24.870 -25.159 -56.640 1.00 0.00 TIP3 H +ATOM 50295 OH2 TIP3 8677 -24.756 -37.700 -54.885 1.00 0.00 TIP3 O +ATOM 50296 H1 TIP3 8677 -25.519 -37.182 -55.173 1.00 0.00 TIP3 H +ATOM 50297 H2 TIP3 8677 -24.075 -37.415 -55.532 1.00 0.00 TIP3 H +ATOM 50298 OH2 TIP3 8678 -31.808 -39.607 -57.586 1.00 0.00 TIP3 O +ATOM 50299 H1 TIP3 8678 -31.962 -40.540 -57.432 1.00 0.00 TIP3 H +ATOM 50300 H2 TIP3 8678 -32.649 -39.237 -57.247 1.00 0.00 TIP3 H +ATOM 50301 OH2 TIP3 8679 -26.822 -24.226 -59.792 1.00 0.00 TIP3 O +ATOM 50302 H1 TIP3 8679 -26.519 -24.960 -60.359 1.00 0.00 TIP3 H +ATOM 50303 H2 TIP3 8679 -26.421 -23.429 -60.194 1.00 0.00 TIP3 H +ATOM 50304 OH2 TIP3 8680 -25.472 -26.308 -61.237 1.00 0.00 TIP3 O +ATOM 50305 H1 TIP3 8680 -25.902 -26.910 -61.891 1.00 0.00 TIP3 H +ATOM 50306 H2 TIP3 8680 -25.642 -26.839 -60.434 1.00 0.00 TIP3 H +ATOM 50307 OH2 TIP3 8681 -23.813 -27.874 -52.867 1.00 0.00 TIP3 O +ATOM 50308 H1 TIP3 8681 -23.906 -28.414 -53.667 1.00 0.00 TIP3 H +ATOM 50309 H2 TIP3 8681 -23.929 -26.952 -53.164 1.00 0.00 TIP3 H +ATOM 50310 OH2 TIP3 8682 -29.546 -30.898 -63.115 1.00 0.00 TIP3 O +ATOM 50311 H1 TIP3 8682 -30.231 -30.245 -63.341 1.00 0.00 TIP3 H +ATOM 50312 H2 TIP3 8682 -28.841 -30.696 -63.734 1.00 0.00 TIP3 H +ATOM 50313 OH2 TIP3 8683 -29.422 -32.291 -65.993 1.00 0.00 TIP3 O +ATOM 50314 H1 TIP3 8683 -28.686 -32.255 -65.364 1.00 0.00 TIP3 H +ATOM 50315 H2 TIP3 8683 -29.184 -32.987 -66.617 1.00 0.00 TIP3 H +ATOM 50316 OH2 TIP3 8684 -22.161 -31.392 -54.837 1.00 0.00 TIP3 O +ATOM 50317 H1 TIP3 8684 -22.785 -30.642 -54.770 1.00 0.00 TIP3 H +ATOM 50318 H2 TIP3 8684 -21.623 -31.108 -55.598 1.00 0.00 TIP3 H +ATOM 50319 OH2 TIP3 8685 -25.999 -30.674 -62.145 1.00 0.00 TIP3 O +ATOM 50320 H1 TIP3 8685 -26.774 -30.380 -61.585 1.00 0.00 TIP3 H +ATOM 50321 H2 TIP3 8685 -25.567 -31.296 -61.538 1.00 0.00 TIP3 H +ATOM 50322 OH2 TIP3 8686 -26.147 -32.439 -52.985 1.00 0.00 TIP3 O +ATOM 50323 H1 TIP3 8686 -26.149 -31.613 -52.476 1.00 0.00 TIP3 H +ATOM 50324 H2 TIP3 8686 -26.777 -32.165 -53.683 1.00 0.00 TIP3 H +ATOM 50325 OH2 TIP3 8687 -34.534 -29.970 -60.165 1.00 0.00 TIP3 O +ATOM 50326 H1 TIP3 8687 -34.786 -30.331 -61.046 1.00 0.00 TIP3 H +ATOM 50327 H2 TIP3 8687 -33.810 -30.582 -59.885 1.00 0.00 TIP3 H +ATOM 50328 OH2 TIP3 8688 -33.158 -26.598 -57.480 1.00 0.00 TIP3 O +ATOM 50329 H1 TIP3 8688 -33.166 -27.053 -58.336 1.00 0.00 TIP3 H +ATOM 50330 H2 TIP3 8688 -32.342 -26.960 -57.097 1.00 0.00 TIP3 H +ATOM 50331 OH2 TIP3 8689 -34.142 -31.204 -56.486 1.00 0.00 TIP3 O +ATOM 50332 H1 TIP3 8689 -33.651 -31.162 -57.341 1.00 0.00 TIP3 H +ATOM 50333 H2 TIP3 8689 -33.730 -30.510 -55.933 1.00 0.00 TIP3 H +ATOM 50334 OH2 TIP3 8690 -27.753 -25.610 -55.825 1.00 0.00 TIP3 O +ATOM 50335 H1 TIP3 8690 -27.913 -24.954 -55.132 1.00 0.00 TIP3 H +ATOM 50336 H2 TIP3 8690 -27.938 -26.468 -55.376 1.00 0.00 TIP3 H +ATOM 50337 OH2 TIP3 8691 -33.313 -27.023 -51.727 1.00 0.00 TIP3 O +ATOM 50338 H1 TIP3 8691 -33.793 -26.370 -51.185 1.00 0.00 TIP3 H +ATOM 50339 H2 TIP3 8691 -33.954 -27.195 -52.462 1.00 0.00 TIP3 H +ATOM 50340 OH2 TIP3 8692 -27.155 -31.421 -64.468 1.00 0.00 TIP3 O +ATOM 50341 H1 TIP3 8692 -26.675 -31.207 -63.632 1.00 0.00 TIP3 H +ATOM 50342 H2 TIP3 8692 -26.733 -30.852 -65.148 1.00 0.00 TIP3 H +ATOM 50343 OH2 TIP3 8693 -36.187 -30.550 -52.726 1.00 0.00 TIP3 O +ATOM 50344 H1 TIP3 8693 -36.156 -29.909 -51.988 1.00 0.00 TIP3 H +ATOM 50345 H2 TIP3 8693 -37.154 -30.562 -52.897 1.00 0.00 TIP3 H +ATOM 50346 OH2 TIP3 8694 -29.461 -24.662 -60.996 1.00 0.00 TIP3 O +ATOM 50347 H1 TIP3 8694 -29.134 -24.377 -60.136 1.00 0.00 TIP3 H +ATOM 50348 H2 TIP3 8694 -30.039 -23.938 -61.279 1.00 0.00 TIP3 H +ATOM 50349 OH2 TIP3 8695 -34.912 -24.820 -51.143 1.00 0.00 TIP3 O +ATOM 50350 H1 TIP3 8695 -35.199 -24.836 -52.075 1.00 0.00 TIP3 H +ATOM 50351 H2 TIP3 8695 -35.815 -24.802 -50.727 1.00 0.00 TIP3 H +ATOM 50352 OH2 TIP3 8696 -23.424 -39.632 -64.599 1.00 0.00 TIP3 O +ATOM 50353 H1 TIP3 8696 -24.358 -39.631 -64.325 1.00 0.00 TIP3 H +ATOM 50354 H2 TIP3 8696 -23.279 -38.770 -65.023 1.00 0.00 TIP3 H +ATOM 50355 OH2 TIP3 8697 -35.522 -30.973 -62.585 1.00 0.00 TIP3 O +ATOM 50356 H1 TIP3 8697 -35.793 -30.172 -63.081 1.00 0.00 TIP3 H +ATOM 50357 H2 TIP3 8697 -36.143 -31.636 -62.907 1.00 0.00 TIP3 H +ATOM 50358 OH2 TIP3 8698 -22.308 -25.375 66.120 1.00 0.00 TIP3 O +ATOM 50359 H1 TIP3 8698 -22.203 -24.409 66.123 1.00 0.00 TIP3 H +ATOM 50360 H2 TIP3 8698 -21.395 -25.674 65.978 1.00 0.00 TIP3 H +ATOM 50361 OH2 TIP3 8699 -39.090 -28.585 -53.887 1.00 0.00 TIP3 O +ATOM 50362 H1 TIP3 8699 -39.842 -28.346 -54.452 1.00 0.00 TIP3 H +ATOM 50363 H2 TIP3 8699 -39.405 -29.387 -53.481 1.00 0.00 TIP3 H +ATOM 50364 OH2 TIP3 8700 -39.015 -25.376 -57.052 1.00 0.00 TIP3 O +ATOM 50365 H1 TIP3 8700 -38.343 -25.963 -56.687 1.00 0.00 TIP3 H +ATOM 50366 H2 TIP3 8700 -39.555 -25.158 -56.262 1.00 0.00 TIP3 H +ATOM 50367 OH2 TIP3 8701 -21.337 -25.082 -51.066 1.00 0.00 TIP3 O +ATOM 50368 H1 TIP3 8701 -21.534 -26.013 -51.259 1.00 0.00 TIP3 H +ATOM 50369 H2 TIP3 8701 -22.248 -24.824 -50.779 1.00 0.00 TIP3 H +ATOM 50370 OH2 TIP3 8702 -30.441 -25.433 -52.403 1.00 0.00 TIP3 O +ATOM 50371 H1 TIP3 8702 -30.201 -24.725 -51.763 1.00 0.00 TIP3 H +ATOM 50372 H2 TIP3 8702 -30.949 -26.071 -51.877 1.00 0.00 TIP3 H +ATOM 50373 OH2 TIP3 8703 -30.069 -21.777 -62.598 1.00 0.00 TIP3 O +ATOM 50374 H1 TIP3 8703 -30.068 -21.759 -63.566 1.00 0.00 TIP3 H +ATOM 50375 H2 TIP3 8703 -29.997 -20.833 -62.353 1.00 0.00 TIP3 H +ATOM 50376 OH2 TIP3 8704 -36.372 -22.907 -60.758 1.00 0.00 TIP3 O +ATOM 50377 H1 TIP3 8704 -36.242 -23.311 -59.870 1.00 0.00 TIP3 H +ATOM 50378 H2 TIP3 8704 -37.256 -23.249 -60.953 1.00 0.00 TIP3 H +ATOM 50379 OH2 TIP3 8705 -27.091 -22.549 -65.593 1.00 0.00 TIP3 O +ATOM 50380 H1 TIP3 8705 -26.552 -23.239 -66.063 1.00 0.00 TIP3 H +ATOM 50381 H2 TIP3 8705 -26.955 -22.838 -64.679 1.00 0.00 TIP3 H +ATOM 50382 OH2 TIP3 8706 -27.289 -22.653 -62.734 1.00 0.00 TIP3 O +ATOM 50383 H1 TIP3 8706 -28.253 -22.540 -62.617 1.00 0.00 TIP3 H +ATOM 50384 H2 TIP3 8706 -27.137 -23.432 -62.189 1.00 0.00 TIP3 H +ATOM 50385 OH2 TIP3 8707 -24.366 -33.568 -50.713 1.00 0.00 TIP3 O +ATOM 50386 H1 TIP3 8707 -24.751 -33.105 -51.473 1.00 0.00 TIP3 H +ATOM 50387 H2 TIP3 8707 -24.303 -34.480 -51.044 1.00 0.00 TIP3 H +ATOM 50388 OH2 TIP3 8708 -37.020 -27.253 -52.776 1.00 0.00 TIP3 O +ATOM 50389 H1 TIP3 8708 -37.055 -27.550 -51.848 1.00 0.00 TIP3 H +ATOM 50390 H2 TIP3 8708 -37.966 -27.478 -52.991 1.00 0.00 TIP3 H +ATOM 50391 OH2 TIP3 8709 -34.356 -38.631 -56.812 1.00 0.00 TIP3 O +ATOM 50392 H1 TIP3 8709 -35.255 -38.816 -57.158 1.00 0.00 TIP3 H +ATOM 50393 H2 TIP3 8709 -34.557 -37.889 -56.226 1.00 0.00 TIP3 H +ATOM 50394 OH2 TIP3 8710 -29.788 -38.797 -53.229 1.00 0.00 TIP3 O +ATOM 50395 H1 TIP3 8710 -29.382 -39.492 -52.707 1.00 0.00 TIP3 H +ATOM 50396 H2 TIP3 8710 -30.711 -39.109 -53.360 1.00 0.00 TIP3 H +ATOM 50397 OH2 TIP3 8711 -26.530 -35.250 -52.535 1.00 0.00 TIP3 O +ATOM 50398 H1 TIP3 8711 -27.118 -35.414 -51.761 1.00 0.00 TIP3 H +ATOM 50399 H2 TIP3 8711 -26.667 -34.315 -52.766 1.00 0.00 TIP3 H +ATOM 50400 OH2 TIP3 8712 -25.717 -30.361 65.791 1.00 0.00 TIP3 O +ATOM 50401 H1 TIP3 8712 -25.799 -30.443 64.828 1.00 0.00 TIP3 H +ATOM 50402 H2 TIP3 8712 -24.901 -29.823 65.808 1.00 0.00 TIP3 H +ATOM 50403 OH2 TIP3 8713 -29.879 -36.627 -65.689 1.00 0.00 TIP3 O +ATOM 50404 H1 TIP3 8713 -30.552 -36.539 -65.010 1.00 0.00 TIP3 H +ATOM 50405 H2 TIP3 8713 -30.430 -37.110 -66.333 1.00 0.00 TIP3 H +ATOM 50406 OH2 TIP3 8714 -34.318 -33.730 -55.508 1.00 0.00 TIP3 O +ATOM 50407 H1 TIP3 8714 -35.055 -33.711 -54.874 1.00 0.00 TIP3 H +ATOM 50408 H2 TIP3 8714 -34.388 -32.830 -55.906 1.00 0.00 TIP3 H +ATOM 50409 OH2 TIP3 8715 -34.333 -33.688 -60.688 1.00 0.00 TIP3 O +ATOM 50410 H1 TIP3 8715 -35.299 -33.759 -60.823 1.00 0.00 TIP3 H +ATOM 50411 H2 TIP3 8715 -34.000 -33.858 -61.594 1.00 0.00 TIP3 H +ATOM 50412 OH2 TIP3 8716 -28.862 -33.138 -61.975 1.00 0.00 TIP3 O +ATOM 50413 H1 TIP3 8716 -29.243 -32.271 -62.266 1.00 0.00 TIP3 H +ATOM 50414 H2 TIP3 8716 -28.158 -33.247 -62.625 1.00 0.00 TIP3 H +ATOM 50415 OH2 TIP3 8717 -29.836 -32.898 -50.483 1.00 0.00 TIP3 O +ATOM 50416 H1 TIP3 8717 -30.316 -33.711 -50.197 1.00 0.00 TIP3 H +ATOM 50417 H2 TIP3 8717 -28.988 -32.997 -50.016 1.00 0.00 TIP3 H +ATOM 50418 OH2 TIP3 8718 -27.774 -33.604 -59.057 1.00 0.00 TIP3 O +ATOM 50419 H1 TIP3 8718 -28.149 -33.010 -59.734 1.00 0.00 TIP3 H +ATOM 50420 H2 TIP3 8718 -27.761 -34.440 -59.551 1.00 0.00 TIP3 H +ATOM 50421 OH2 TIP3 8719 -36.775 -33.486 -53.843 1.00 0.00 TIP3 O +ATOM 50422 H1 TIP3 8719 -36.602 -33.108 -52.964 1.00 0.00 TIP3 H +ATOM 50423 H2 TIP3 8719 -37.178 -34.346 -53.647 1.00 0.00 TIP3 H +ATOM 50424 OH2 TIP3 8720 -34.148 -35.570 65.722 1.00 0.00 TIP3 O +ATOM 50425 H1 TIP3 8720 -33.845 -36.474 65.881 1.00 0.00 TIP3 H +ATOM 50426 H2 TIP3 8720 -34.147 -35.671 64.750 1.00 0.00 TIP3 H +ATOM 50427 OH2 TIP3 8721 -39.523 -35.877 -59.622 1.00 0.00 TIP3 O +ATOM 50428 H1 TIP3 8721 -39.384 -36.355 -58.787 1.00 0.00 TIP3 H +ATOM 50429 H2 TIP3 8721 -40.082 -36.470 -60.170 1.00 0.00 TIP3 H +ATOM 50430 OH2 TIP3 8722 -38.840 -35.386 -63.985 1.00 0.00 TIP3 O +ATOM 50431 H1 TIP3 8722 -38.356 -35.206 -64.840 1.00 0.00 TIP3 H +ATOM 50432 H2 TIP3 8722 -39.618 -34.860 -64.191 1.00 0.00 TIP3 H +ATOM 50433 OH2 TIP3 8723 -28.651 -32.070 -54.553 1.00 0.00 TIP3 O +ATOM 50434 H1 TIP3 8723 -28.246 -32.766 -55.119 1.00 0.00 TIP3 H +ATOM 50435 H2 TIP3 8723 -29.134 -32.581 -53.880 1.00 0.00 TIP3 H +ATOM 50436 OH2 TIP3 8724 -31.798 -35.939 -59.655 1.00 0.00 TIP3 O +ATOM 50437 H1 TIP3 8724 -32.729 -36.118 -59.420 1.00 0.00 TIP3 H +ATOM 50438 H2 TIP3 8724 -31.347 -36.286 -58.868 1.00 0.00 TIP3 H +ATOM 50439 OH2 TIP3 8725 -36.964 -34.590 -60.817 1.00 0.00 TIP3 O +ATOM 50440 H1 TIP3 8725 -37.819 -34.288 -61.199 1.00 0.00 TIP3 H +ATOM 50441 H2 TIP3 8725 -36.725 -35.311 -61.411 1.00 0.00 TIP3 H +ATOM 50442 OH2 TIP3 8726 -33.413 -34.413 -63.120 1.00 0.00 TIP3 O +ATOM 50443 H1 TIP3 8726 -32.443 -34.336 -63.057 1.00 0.00 TIP3 H +ATOM 50444 H2 TIP3 8726 -33.701 -33.890 -63.903 1.00 0.00 TIP3 H +ATOM 50445 OH2 TIP3 8727 -27.415 -36.797 -56.473 1.00 0.00 TIP3 O +ATOM 50446 H1 TIP3 8727 -28.098 -36.769 -55.771 1.00 0.00 TIP3 H +ATOM 50447 H2 TIP3 8727 -27.892 -37.170 -57.229 1.00 0.00 TIP3 H +ATOM 50448 OH2 TIP3 8728 -34.629 -33.131 -65.230 1.00 0.00 TIP3 O +ATOM 50449 H1 TIP3 8728 -35.223 -33.685 -65.784 1.00 0.00 TIP3 H +ATOM 50450 H2 TIP3 8728 -33.934 -33.091 -65.923 1.00 0.00 TIP3 H +ATOM 50451 OH2 TIP3 8729 -24.246 -21.092 -50.011 1.00 0.00 TIP3 O +ATOM 50452 H1 TIP3 8729 -24.033 -20.894 -50.946 1.00 0.00 TIP3 H +ATOM 50453 H2 TIP3 8729 -23.432 -20.839 -49.567 1.00 0.00 TIP3 H +ATOM 50454 OH2 TIP3 8730 -36.437 -28.766 -50.584 1.00 0.00 TIP3 O +ATOM 50455 H1 TIP3 8730 -35.799 -28.575 -49.882 1.00 0.00 TIP3 H +ATOM 50456 H2 TIP3 8730 -37.254 -28.714 -50.035 1.00 0.00 TIP3 H +ATOM 50457 OH2 TIP3 8731 -30.536 -33.318 -57.748 1.00 0.00 TIP3 O +ATOM 50458 H1 TIP3 8731 -29.959 -33.825 -58.325 1.00 0.00 TIP3 H +ATOM 50459 H2 TIP3 8731 -30.706 -33.895 -57.000 1.00 0.00 TIP3 H +ATOM 50460 OH2 TIP3 8732 -35.670 -37.258 -61.258 1.00 0.00 TIP3 O +ATOM 50461 H1 TIP3 8732 -35.792 -38.205 -61.416 1.00 0.00 TIP3 H +ATOM 50462 H2 TIP3 8732 -34.894 -37.147 -61.843 1.00 0.00 TIP3 H +ATOM 50463 OH2 TIP3 8733 -31.898 -34.976 -55.367 1.00 0.00 TIP3 O +ATOM 50464 H1 TIP3 8733 -32.729 -34.455 -55.296 1.00 0.00 TIP3 H +ATOM 50465 H2 TIP3 8733 -31.340 -34.620 -54.651 1.00 0.00 TIP3 H +ATOM 50466 OH2 TIP3 8734 -31.326 -28.809 -63.684 1.00 0.00 TIP3 O +ATOM 50467 H1 TIP3 8734 -32.146 -29.269 -63.970 1.00 0.00 TIP3 H +ATOM 50468 H2 TIP3 8734 -31.553 -28.634 -62.742 1.00 0.00 TIP3 H +ATOM 50469 OH2 TIP3 8735 -24.096 -29.565 -54.913 1.00 0.00 TIP3 O +ATOM 50470 H1 TIP3 8735 -23.569 -29.010 -55.526 1.00 0.00 TIP3 H +ATOM 50471 H2 TIP3 8735 -24.987 -29.509 -55.311 1.00 0.00 TIP3 H +ATOM 50472 OH2 TIP3 8736 -27.362 -36.011 -65.367 1.00 0.00 TIP3 O +ATOM 50473 H1 TIP3 8736 -28.325 -35.948 -65.604 1.00 0.00 TIP3 H +ATOM 50474 H2 TIP3 8736 -27.163 -35.109 -65.065 1.00 0.00 TIP3 H +ATOM 50475 OH2 TIP3 8737 -30.131 -28.508 -52.454 1.00 0.00 TIP3 O +ATOM 50476 H1 TIP3 8737 -30.091 -28.943 -51.592 1.00 0.00 TIP3 H +ATOM 50477 H2 TIP3 8737 -29.866 -27.599 -52.265 1.00 0.00 TIP3 H +ATOM 50478 OH2 TIP3 8738 -26.754 -33.976 -63.815 1.00 0.00 TIP3 O +ATOM 50479 H1 TIP3 8738 -25.877 -34.153 -63.408 1.00 0.00 TIP3 H +ATOM 50480 H2 TIP3 8738 -26.623 -33.145 -64.302 1.00 0.00 TIP3 H +ATOM 50481 OH2 TIP3 8739 -36.210 -29.334 -57.891 1.00 0.00 TIP3 O +ATOM 50482 H1 TIP3 8739 -35.568 -29.442 -58.622 1.00 0.00 TIP3 H +ATOM 50483 H2 TIP3 8739 -36.138 -30.196 -57.443 1.00 0.00 TIP3 H +ATOM 50484 OH2 TIP3 8740 -29.197 -27.303 -64.486 1.00 0.00 TIP3 O +ATOM 50485 H1 TIP3 8740 -29.601 -26.449 -64.232 1.00 0.00 TIP3 H +ATOM 50486 H2 TIP3 8740 -29.949 -27.933 -64.324 1.00 0.00 TIP3 H +ATOM 50487 OH2 TIP3 8741 -38.784 -31.201 -52.807 1.00 0.00 TIP3 O +ATOM 50488 H1 TIP3 8741 -38.771 -31.132 -51.825 1.00 0.00 TIP3 H +ATOM 50489 H2 TIP3 8741 -39.725 -31.110 -53.066 1.00 0.00 TIP3 H +ATOM 50490 OH2 TIP3 8742 -32.208 -31.370 -50.473 1.00 0.00 TIP3 O +ATOM 50491 H1 TIP3 8742 -32.578 -31.769 -51.273 1.00 0.00 TIP3 H +ATOM 50492 H2 TIP3 8742 -31.321 -31.772 -50.449 1.00 0.00 TIP3 H +ATOM 50493 OH2 TIP3 8743 -28.115 -26.546 -52.401 1.00 0.00 TIP3 O +ATOM 50494 H1 TIP3 8743 -28.619 -25.784 -52.716 1.00 0.00 TIP3 H +ATOM 50495 H2 TIP3 8743 -27.499 -26.062 -51.803 1.00 0.00 TIP3 H +ATOM 50496 OH2 TIP3 8744 -21.931 -33.866 -64.010 1.00 0.00 TIP3 O +ATOM 50497 H1 TIP3 8744 -22.413 -34.173 -64.813 1.00 0.00 TIP3 H +ATOM 50498 H2 TIP3 8744 -21.759 -32.950 -64.303 1.00 0.00 TIP3 H +ATOM 50499 OH2 TIP3 8745 -21.814 -28.038 -51.262 1.00 0.00 TIP3 O +ATOM 50500 H1 TIP3 8745 -22.722 -27.814 -51.609 1.00 0.00 TIP3 H +ATOM 50501 H2 TIP3 8745 -21.330 -28.094 -52.112 1.00 0.00 TIP3 H +ATOM 50502 OH2 TIP3 8746 -23.501 -25.106 -63.614 1.00 0.00 TIP3 O +ATOM 50503 H1 TIP3 8746 -23.967 -25.940 -63.470 1.00 0.00 TIP3 H +ATOM 50504 H2 TIP3 8746 -23.295 -25.153 -64.583 1.00 0.00 TIP3 H +ATOM 50505 OH2 TIP3 8747 -26.339 -30.240 -56.561 1.00 0.00 TIP3 O +ATOM 50506 H1 TIP3 8747 -27.286 -30.391 -56.738 1.00 0.00 TIP3 H +ATOM 50507 H2 TIP3 8747 -25.931 -30.976 -57.058 1.00 0.00 TIP3 H +ATOM 50508 OH2 TIP3 8748 -33.910 -25.759 -60.288 1.00 0.00 TIP3 O +ATOM 50509 H1 TIP3 8748 -33.375 -25.061 -60.699 1.00 0.00 TIP3 H +ATOM 50510 H2 TIP3 8748 -34.733 -25.689 -60.789 1.00 0.00 TIP3 H +ATOM 50511 OH2 TIP3 8749 -38.000 -30.844 -65.984 1.00 0.00 TIP3 O +ATOM 50512 H1 TIP3 8749 -37.454 -30.263 -65.438 1.00 0.00 TIP3 H +ATOM 50513 H2 TIP3 8749 -38.875 -30.794 -65.597 1.00 0.00 TIP3 H +ATOM 50514 OH2 TIP3 8750 -32.819 -28.005 -61.418 1.00 0.00 TIP3 O +ATOM 50515 H1 TIP3 8750 -32.813 -27.202 -60.881 1.00 0.00 TIP3 H +ATOM 50516 H2 TIP3 8750 -32.943 -28.684 -60.720 1.00 0.00 TIP3 H +ATOM 50517 OH2 TIP3 8751 -31.865 -23.913 -54.708 1.00 0.00 TIP3 O +ATOM 50518 H1 TIP3 8751 -31.436 -23.087 -54.998 1.00 0.00 TIP3 H +ATOM 50519 H2 TIP3 8751 -31.126 -24.290 -54.198 1.00 0.00 TIP3 H +ATOM 50520 OH2 TIP3 8752 -33.733 -23.256 -61.417 1.00 0.00 TIP3 O +ATOM 50521 H1 TIP3 8752 -34.702 -23.137 -61.277 1.00 0.00 TIP3 H +ATOM 50522 H2 TIP3 8752 -33.402 -22.410 -61.067 1.00 0.00 TIP3 H +ATOM 50523 OH2 TIP3 8753 -28.510 -28.061 -54.958 1.00 0.00 TIP3 O +ATOM 50524 H1 TIP3 8753 -28.755 -28.238 -54.027 1.00 0.00 TIP3 H +ATOM 50525 H2 TIP3 8753 -27.837 -28.740 -55.128 1.00 0.00 TIP3 H +ATOM 50526 OH2 TIP3 8754 -26.202 -27.008 -65.806 1.00 0.00 TIP3 O +ATOM 50527 H1 TIP3 8754 -25.879 -27.497 -65.031 1.00 0.00 TIP3 H +ATOM 50528 H2 TIP3 8754 -27.146 -27.181 -65.705 1.00 0.00 TIP3 H +ATOM 50529 OH2 TIP3 8755 -25.756 -22.883 -52.493 1.00 0.00 TIP3 O +ATOM 50530 H1 TIP3 8755 -26.126 -23.760 -52.704 1.00 0.00 TIP3 H +ATOM 50531 H2 TIP3 8755 -25.403 -22.625 -53.351 1.00 0.00 TIP3 H +ATOM 50532 OH2 TIP3 8756 -21.673 -22.610 -65.362 1.00 0.00 TIP3 O +ATOM 50533 H1 TIP3 8756 -21.005 -22.017 -65.779 1.00 0.00 TIP3 H +ATOM 50534 H2 TIP3 8756 -22.391 -21.949 -65.299 1.00 0.00 TIP3 H +ATOM 50535 OH2 TIP3 8757 -37.548 -36.198 -53.120 1.00 0.00 TIP3 O +ATOM 50536 H1 TIP3 8757 -38.465 -35.905 -53.100 1.00 0.00 TIP3 H +ATOM 50537 H2 TIP3 8757 -37.628 -37.081 -52.719 1.00 0.00 TIP3 H +ATOM 50538 OH2 TIP3 8758 -25.347 -28.320 -63.540 1.00 0.00 TIP3 O +ATOM 50539 H1 TIP3 8758 -25.571 -29.173 -63.104 1.00 0.00 TIP3 H +ATOM 50540 H2 TIP3 8758 -24.380 -28.338 -63.450 1.00 0.00 TIP3 H +ATOM 50541 OH2 TIP3 8759 -37.710 -24.438 -54.659 1.00 0.00 TIP3 O +ATOM 50542 H1 TIP3 8759 -37.844 -25.392 -54.587 1.00 0.00 TIP3 H +ATOM 50543 H2 TIP3 8759 -37.906 -24.182 -53.753 1.00 0.00 TIP3 H +ATOM 50544 OH2 TIP3 8760 -32.286 -25.915 64.831 1.00 0.00 TIP3 O +ATOM 50545 H1 TIP3 8760 -31.551 -26.442 64.447 1.00 0.00 TIP3 H +ATOM 50546 H2 TIP3 8760 -32.379 -26.278 65.732 1.00 0.00 TIP3 H +ATOM 50547 OH2 TIP3 8761 -33.212 -26.401 -64.862 1.00 0.00 TIP3 O +ATOM 50548 H1 TIP3 8761 -32.909 -26.915 -64.096 1.00 0.00 TIP3 H +ATOM 50549 H2 TIP3 8761 -33.163 -25.462 -64.574 1.00 0.00 TIP3 H +ATOM 50550 OH2 TIP3 8762 -36.701 -29.152 -64.343 1.00 0.00 TIP3 O +ATOM 50551 H1 TIP3 8762 -37.422 -28.698 -63.851 1.00 0.00 TIP3 H +ATOM 50552 H2 TIP3 8762 -36.176 -28.409 -64.682 1.00 0.00 TIP3 H +ATOM 50553 OH2 TIP3 8763 -28.838 -36.391 -54.034 1.00 0.00 TIP3 O +ATOM 50554 H1 TIP3 8763 -28.108 -36.385 -53.408 1.00 0.00 TIP3 H +ATOM 50555 H2 TIP3 8763 -29.220 -37.280 -53.868 1.00 0.00 TIP3 H +ATOM 50556 OH2 TIP3 8764 -28.034 -36.966 -62.879 1.00 0.00 TIP3 O +ATOM 50557 H1 TIP3 8764 -27.934 -36.522 -63.745 1.00 0.00 TIP3 H +ATOM 50558 H2 TIP3 8764 -27.533 -36.360 -62.315 1.00 0.00 TIP3 H +ATOM 50559 OH2 TIP3 8765 -30.395 -24.694 -63.980 1.00 0.00 TIP3 O +ATOM 50560 H1 TIP3 8765 -31.260 -24.241 -64.006 1.00 0.00 TIP3 H +ATOM 50561 H2 TIP3 8765 -30.017 -24.340 -64.807 1.00 0.00 TIP3 H +ATOM 50562 OH2 TIP3 8766 -30.856 -35.131 -62.162 1.00 0.00 TIP3 O +ATOM 50563 H1 TIP3 8766 -30.110 -34.501 -62.124 1.00 0.00 TIP3 H +ATOM 50564 H2 TIP3 8766 -31.146 -35.226 -61.230 1.00 0.00 TIP3 H +ATOM 50565 OH2 TIP3 8767 -30.280 -34.103 -52.990 1.00 0.00 TIP3 O +ATOM 50566 H1 TIP3 8767 -30.224 -33.588 -52.161 1.00 0.00 TIP3 H +ATOM 50567 H2 TIP3 8767 -29.639 -34.824 -52.907 1.00 0.00 TIP3 H +ATOM 50568 OH2 TIP3 8768 -30.010 -38.087 -61.245 1.00 0.00 TIP3 O +ATOM 50569 H1 TIP3 8768 -30.352 -37.423 -60.631 1.00 0.00 TIP3 H +ATOM 50570 H2 TIP3 8768 -29.352 -37.566 -61.763 1.00 0.00 TIP3 H +ATOM 50571 OH2 TIP3 8769 -33.041 -23.713 -64.105 1.00 0.00 TIP3 O +ATOM 50572 H1 TIP3 8769 -32.820 -22.924 -64.650 1.00 0.00 TIP3 H +ATOM 50573 H2 TIP3 8769 -33.332 -23.303 -63.270 1.00 0.00 TIP3 H +ATOM 50574 OH2 TIP3 8770 -34.342 -37.025 -64.167 1.00 0.00 TIP3 O +ATOM 50575 H1 TIP3 8770 -34.409 -36.067 -64.307 1.00 0.00 TIP3 H +ATOM 50576 H2 TIP3 8770 -33.387 -37.174 -64.303 1.00 0.00 TIP3 H +ATOM 50577 OH2 TIP3 8771 -24.140 -36.210 -52.156 1.00 0.00 TIP3 O +ATOM 50578 H1 TIP3 8771 -25.075 -35.923 -52.293 1.00 0.00 TIP3 H +ATOM 50579 H2 TIP3 8771 -23.853 -36.311 -53.085 1.00 0.00 TIP3 H +ATOM 50580 OH2 TIP3 8772 -25.519 -32.432 -58.153 1.00 0.00 TIP3 O +ATOM 50581 H1 TIP3 8772 -26.346 -32.889 -58.413 1.00 0.00 TIP3 H +ATOM 50582 H2 TIP3 8772 -25.018 -33.117 -57.654 1.00 0.00 TIP3 H +ATOM 50583 OH2 TIP3 8773 -36.100 -26.491 -65.563 1.00 0.00 TIP3 O +ATOM 50584 H1 TIP3 8773 -35.403 -25.912 -65.236 1.00 0.00 TIP3 H +ATOM 50585 H2 TIP3 8773 -35.589 -27.039 -66.198 1.00 0.00 TIP3 H +ATOM 50586 OH2 TIP3 8774 -38.249 -33.518 66.455 1.00 0.00 TIP3 O +ATOM 50587 H1 TIP3 8774 -37.746 -32.795 66.033 1.00 0.00 TIP3 H +ATOM 50588 H2 TIP3 8774 -38.416 -34.028 65.644 1.00 0.00 TIP3 H +ATOM 50589 OH2 TIP3 8775 -24.527 -23.517 -57.024 1.00 0.00 TIP3 O +ATOM 50590 H1 TIP3 8775 -24.653 -22.567 -57.228 1.00 0.00 TIP3 H +ATOM 50591 H2 TIP3 8775 -23.851 -23.340 -56.334 1.00 0.00 TIP3 H +ATOM 50592 OH2 TIP3 8776 -36.953 -38.986 -57.770 1.00 0.00 TIP3 O +ATOM 50593 H1 TIP3 8776 -37.060 -39.267 -58.689 1.00 0.00 TIP3 H +ATOM 50594 H2 TIP3 8776 -37.366 -39.771 -57.398 1.00 0.00 TIP3 H +ATOM 50595 OH2 TIP3 8777 -38.086 -25.251 -61.560 1.00 0.00 TIP3 O +ATOM 50596 H1 TIP3 8777 -38.893 -24.724 -61.603 1.00 0.00 TIP3 H +ATOM 50597 H2 TIP3 8777 -37.522 -24.752 -62.167 1.00 0.00 TIP3 H +ATOM 50598 OH2 TIP3 8778 -38.887 -22.404 -50.181 1.00 0.00 TIP3 O +ATOM 50599 H1 TIP3 8778 -38.197 -22.704 -49.557 1.00 0.00 TIP3 H +ATOM 50600 H2 TIP3 8778 -39.188 -23.280 -50.473 1.00 0.00 TIP3 H +ATOM 50601 OH2 TIP3 8779 -34.119 -23.633 -48.611 1.00 0.00 TIP3 O +ATOM 50602 H1 TIP3 8779 -33.318 -24.091 -48.315 1.00 0.00 TIP3 H +ATOM 50603 H2 TIP3 8779 -34.216 -23.920 -49.534 1.00 0.00 TIP3 H +ATOM 50604 OH2 TIP3 8780 -30.382 -23.964 65.770 1.00 0.00 TIP3 O +ATOM 50605 H1 TIP3 8780 -31.040 -24.553 65.336 1.00 0.00 TIP3 H +ATOM 50606 H2 TIP3 8780 -29.606 -24.376 65.359 1.00 0.00 TIP3 H +ATOM 50607 OH2 TIP3 8781 -27.844 -25.114 -49.764 1.00 0.00 TIP3 O +ATOM 50608 H1 TIP3 8781 -27.966 -26.077 -49.662 1.00 0.00 TIP3 H +ATOM 50609 H2 TIP3 8781 -26.920 -25.047 -49.441 1.00 0.00 TIP3 H +ATOM 50610 OH2 TIP3 8782 -25.085 -24.281 65.678 1.00 0.00 TIP3 O +ATOM 50611 H1 TIP3 8782 -25.177 -25.249 65.716 1.00 0.00 TIP3 H +ATOM 50612 H2 TIP3 8782 -24.956 -24.191 64.723 1.00 0.00 TIP3 H +ATOM 50613 OH2 TIP3 8783 -38.559 -29.268 -49.013 1.00 0.00 TIP3 O +ATOM 50614 H1 TIP3 8783 -38.490 -29.959 -49.670 1.00 0.00 TIP3 H +ATOM 50615 H2 TIP3 8783 -39.245 -28.708 -49.442 1.00 0.00 TIP3 H +ATOM 50616 OH2 TIP3 8784 -34.770 -28.412 65.159 1.00 0.00 TIP3 O +ATOM 50617 H1 TIP3 8784 -34.575 -29.245 65.620 1.00 0.00 TIP3 H +ATOM 50618 H2 TIP3 8784 -34.240 -28.459 64.342 1.00 0.00 TIP3 H +ATOM 50619 OH2 TIP3 8785 -32.077 -28.743 -49.884 1.00 0.00 TIP3 O +ATOM 50620 H1 TIP3 8785 -32.545 -28.483 -50.695 1.00 0.00 TIP3 H +ATOM 50621 H2 TIP3 8785 -32.127 -29.729 -49.936 1.00 0.00 TIP3 H +ATOM 50622 OH2 TIP3 8786 -29.957 -27.480 65.218 1.00 0.00 TIP3 O +ATOM 50623 H1 TIP3 8786 -29.465 -27.247 66.025 1.00 0.00 TIP3 H +ATOM 50624 H2 TIP3 8786 -29.330 -28.107 64.799 1.00 0.00 TIP3 H +ATOM 50625 OH2 TIP3 8787 -26.478 -28.843 -52.480 1.00 0.00 TIP3 O +ATOM 50626 H1 TIP3 8787 -25.695 -28.255 -52.432 1.00 0.00 TIP3 H +ATOM 50627 H2 TIP3 8787 -27.181 -28.164 -52.452 1.00 0.00 TIP3 H +ATOM 50628 OH2 TIP3 8788 -38.200 -31.722 -49.940 1.00 0.00 TIP3 O +ATOM 50629 H1 TIP3 8788 -37.416 -32.295 -49.853 1.00 0.00 TIP3 H +ATOM 50630 H2 TIP3 8788 -38.177 -31.374 -49.012 1.00 0.00 TIP3 H +ATOM 50631 OH2 TIP3 8789 -33.339 -30.315 -64.802 1.00 0.00 TIP3 O +ATOM 50632 H1 TIP3 8789 -33.838 -30.873 -64.186 1.00 0.00 TIP3 H +ATOM 50633 H2 TIP3 8789 -32.978 -31.005 -65.409 1.00 0.00 TIP3 H +ATOM 50634 OH2 TIP3 8790 -34.122 -32.550 -52.541 1.00 0.00 TIP3 O +ATOM 50635 H1 TIP3 8790 -34.636 -31.800 -52.197 1.00 0.00 TIP3 H +ATOM 50636 H2 TIP3 8790 -33.677 -32.134 -53.298 1.00 0.00 TIP3 H +ATOM 50637 OH2 TIP3 8791 -32.139 -31.970 65.700 1.00 0.00 TIP3 O +ATOM 50638 H1 TIP3 8791 -32.496 -32.316 64.855 1.00 0.00 TIP3 H +ATOM 50639 H2 TIP3 8791 -31.177 -32.137 65.673 1.00 0.00 TIP3 H +ATOM 50640 OH2 TIP3 8792 -28.949 -29.945 -49.156 1.00 0.00 TIP3 O +ATOM 50641 H1 TIP3 8792 -27.998 -30.007 -49.302 1.00 0.00 TIP3 H +ATOM 50642 H2 TIP3 8792 -29.144 -30.742 -48.631 1.00 0.00 TIP3 H +ATOM 50643 OH2 TIP3 8793 -23.259 -29.506 65.286 1.00 0.00 TIP3 O +ATOM 50644 H1 TIP3 8793 -23.206 -29.994 64.443 1.00 0.00 TIP3 H +ATOM 50645 H2 TIP3 8793 -22.941 -28.636 64.999 1.00 0.00 TIP3 H +ATOM 50646 OH2 TIP3 8794 -33.582 -35.177 -51.507 1.00 0.00 TIP3 O +ATOM 50647 H1 TIP3 8794 -33.521 -35.852 -52.200 1.00 0.00 TIP3 H +ATOM 50648 H2 TIP3 8794 -33.721 -34.346 -52.005 1.00 0.00 TIP3 H +ATOM 50649 OH2 TIP3 8795 -33.250 -36.774 -53.894 1.00 0.00 TIP3 O +ATOM 50650 H1 TIP3 8795 -32.739 -36.322 -54.612 1.00 0.00 TIP3 H +ATOM 50651 H2 TIP3 8795 -34.143 -36.865 -54.289 1.00 0.00 TIP3 H +ATOM 50652 OH2 TIP3 8796 -31.748 -31.287 -53.640 1.00 0.00 TIP3 O +ATOM 50653 H1 TIP3 8796 -30.991 -31.461 -54.209 1.00 0.00 TIP3 H +ATOM 50654 H2 TIP3 8796 -32.104 -30.455 -54.001 1.00 0.00 TIP3 H +ATOM 50655 OH2 TIP3 8797 -27.342 -33.568 -48.715 1.00 0.00 TIP3 O +ATOM 50656 H1 TIP3 8797 -27.072 -34.490 -48.830 1.00 0.00 TIP3 H +ATOM 50657 H2 TIP3 8797 -26.490 -33.104 -48.668 1.00 0.00 TIP3 H +ATOM 50658 OH2 TIP3 8798 -25.979 -30.747 -50.490 1.00 0.00 TIP3 O +ATOM 50659 H1 TIP3 8798 -26.244 -30.030 -51.112 1.00 0.00 TIP3 H +ATOM 50660 H2 TIP3 8798 -25.016 -30.743 -50.668 1.00 0.00 TIP3 H +ATOM 50661 OH2 TIP3 8799 -35.227 -34.043 -49.602 1.00 0.00 TIP3 O +ATOM 50662 H1 TIP3 8799 -36.019 -34.578 -49.747 1.00 0.00 TIP3 H +ATOM 50663 H2 TIP3 8799 -34.595 -34.350 -50.269 1.00 0.00 TIP3 H +ATOM 50664 OH2 TIP3 8800 -32.436 -39.289 -53.433 1.00 0.00 TIP3 O +ATOM 50665 H1 TIP3 8800 -32.634 -38.332 -53.554 1.00 0.00 TIP3 H +ATOM 50666 H2 TIP3 8800 -33.214 -39.672 -53.841 1.00 0.00 TIP3 H +ATOM 50667 OH2 TIP3 8801 -31.205 -35.074 -49.865 1.00 0.00 TIP3 O +ATOM 50668 H1 TIP3 8801 -31.554 -35.257 -48.975 1.00 0.00 TIP3 H +ATOM 50669 H2 TIP3 8801 -32.011 -35.220 -50.394 1.00 0.00 TIP3 H +ATOM 50670 OH2 TIP3 8802 -28.482 -35.876 -50.722 1.00 0.00 TIP3 O +ATOM 50671 H1 TIP3 8802 -29.451 -35.865 -50.649 1.00 0.00 TIP3 H +ATOM 50672 H2 TIP3 8802 -28.216 -36.511 -50.026 1.00 0.00 TIP3 H +ATOM 50673 OH2 TIP3 8803 -26.884 -37.065 -48.875 1.00 0.00 TIP3 O +ATOM 50674 H1 TIP3 8803 -26.892 -38.051 -48.935 1.00 0.00 TIP3 H +ATOM 50675 H2 TIP3 8803 -27.158 -36.925 -47.952 1.00 0.00 TIP3 H +ATOM 50676 OH2 TIP3 8804 -37.157 -36.069 -49.796 1.00 0.00 TIP3 O +ATOM 50677 H1 TIP3 8804 -36.857 -36.815 -50.345 1.00 0.00 TIP3 H +ATOM 50678 H2 TIP3 8804 -37.134 -36.450 -48.884 1.00 0.00 TIP3 H +ATOM 50679 OH2 TIP3 8805 -32.341 40.189 -50.795 1.00 0.00 TIP3 O +ATOM 50680 H1 TIP3 8805 -31.614 39.562 -50.731 1.00 0.00 TIP3 H +ATOM 50681 H2 TIP3 8805 -32.369 40.400 -51.754 1.00 0.00 TIP3 H +ATOM 50682 OH2 TIP3 8806 -31.768 -38.307 -48.752 1.00 0.00 TIP3 O +ATOM 50683 H1 TIP3 8806 -32.033 -38.897 -49.487 1.00 0.00 TIP3 H +ATOM 50684 H2 TIP3 8806 -32.457 -37.616 -48.772 1.00 0.00 TIP3 H +ATOM 50685 OH2 TIP3 8807 -32.366 -21.504 -65.335 1.00 0.00 TIP3 O +ATOM 50686 H1 TIP3 8807 -31.384 -21.503 -65.268 1.00 0.00 TIP3 H +ATOM 50687 H2 TIP3 8807 -32.451 -20.835 -65.999 1.00 0.00 TIP3 H +ATOM 50688 OH2 TIP3 8808 -38.650 -26.853 66.118 1.00 0.00 TIP3 O +ATOM 50689 H1 TIP3 8808 -37.699 -26.712 66.329 1.00 0.00 TIP3 H +ATOM 50690 H2 TIP3 8808 -38.605 -27.502 65.399 1.00 0.00 TIP3 H +ATOM 50691 OH2 TIP3 8809 40.432 -21.225 -61.203 1.00 0.00 TIP3 O +ATOM 50692 H1 TIP3 8809 39.706 -21.762 -61.564 1.00 0.00 TIP3 H +ATOM 50693 H2 TIP3 8809 40.627 -21.874 -60.490 1.00 0.00 TIP3 H +ATOM 50694 OH2 TIP3 8810 -38.844 -23.208 -59.375 1.00 0.00 TIP3 O +ATOM 50695 H1 TIP3 8810 -39.370 -24.023 -59.236 1.00 0.00 TIP3 H +ATOM 50696 H2 TIP3 8810 -38.742 -22.892 -58.456 1.00 0.00 TIP3 H +ATOM 50697 OH2 TIP3 8811 -21.179 -22.826 -56.545 1.00 0.00 TIP3 O +ATOM 50698 H1 TIP3 8811 -21.703 -22.651 -55.734 1.00 0.00 TIP3 H +ATOM 50699 H2 TIP3 8811 -20.975 -21.893 -56.709 1.00 0.00 TIP3 H +ATOM 50700 OH2 TIP3 8812 -21.825 -23.048 -52.939 1.00 0.00 TIP3 O +ATOM 50701 H1 TIP3 8812 -22.424 -23.492 -53.587 1.00 0.00 TIP3 H +ATOM 50702 H2 TIP3 8812 -21.559 -23.800 -52.394 1.00 0.00 TIP3 H +ATOM 50703 OH2 TIP3 8813 -23.702 -27.247 -48.597 1.00 0.00 TIP3 O +ATOM 50704 H1 TIP3 8813 -24.643 -27.231 -48.335 1.00 0.00 TIP3 H +ATOM 50705 H2 TIP3 8813 -23.341 -26.435 -48.192 1.00 0.00 TIP3 H +ATOM 50706 OH2 TIP3 8814 -22.415 -28.874 -63.248 1.00 0.00 TIP3 O +ATOM 50707 H1 TIP3 8814 -21.532 -28.506 -63.054 1.00 0.00 TIP3 H +ATOM 50708 H2 TIP3 8814 -22.461 -29.565 -62.547 1.00 0.00 TIP3 H +ATOM 50709 OH2 TIP3 8815 -22.066 -30.792 -61.340 1.00 0.00 TIP3 O +ATOM 50710 H1 TIP3 8815 -22.829 -31.299 -60.980 1.00 0.00 TIP3 H +ATOM 50711 H2 TIP3 8815 -21.474 -30.704 -60.566 1.00 0.00 TIP3 H +ATOM 50712 OH2 TIP3 8816 -22.321 -28.087 -56.329 1.00 0.00 TIP3 O +ATOM 50713 H1 TIP3 8816 -21.526 -28.485 -56.731 1.00 0.00 TIP3 H +ATOM 50714 H2 TIP3 8816 -22.149 -27.136 -56.455 1.00 0.00 TIP3 H +ATOM 50715 OH2 TIP3 8817 -23.680 -25.195 -54.203 1.00 0.00 TIP3 O +ATOM 50716 H1 TIP3 8817 -24.298 -24.980 -53.477 1.00 0.00 TIP3 H +ATOM 50717 H2 TIP3 8817 -24.270 -25.622 -54.845 1.00 0.00 TIP3 H +ATOM 50718 OH2 TIP3 8818 -21.733 -30.953 -65.036 1.00 0.00 TIP3 O +ATOM 50719 H1 TIP3 8818 -22.405 -30.567 -65.622 1.00 0.00 TIP3 H +ATOM 50720 H2 TIP3 8818 -21.820 -30.331 -64.288 1.00 0.00 TIP3 H +ATOM 50721 OH2 TIP3 8819 -23.290 -33.921 65.926 1.00 0.00 TIP3 O +ATOM 50722 H1 TIP3 8819 -23.169 -33.223 65.262 1.00 0.00 TIP3 H +ATOM 50723 H2 TIP3 8819 -23.519 -34.710 65.387 1.00 0.00 TIP3 H +ATOM 50724 OH2 TIP3 8820 -24.228 -32.350 -60.739 1.00 0.00 TIP3 O +ATOM 50725 H1 TIP3 8820 -24.371 -33.303 -60.830 1.00 0.00 TIP3 H +ATOM 50726 H2 TIP3 8820 -24.531 -32.180 -59.823 1.00 0.00 TIP3 H +ATOM 50727 OH2 TIP3 8821 -39.168 -30.369 -56.590 1.00 0.00 TIP3 O +ATOM 50728 H1 TIP3 8821 -39.031 -30.463 -57.563 1.00 0.00 TIP3 H +ATOM 50729 H2 TIP3 8821 -38.233 -30.440 -56.284 1.00 0.00 TIP3 H +ATOM 50730 OH2 TIP3 8822 -23.330 -30.398 -51.034 1.00 0.00 TIP3 O +ATOM 50731 H1 TIP3 8822 -22.702 -31.153 -50.949 1.00 0.00 TIP3 H +ATOM 50732 H2 TIP3 8822 -22.733 -29.619 -51.085 1.00 0.00 TIP3 H +ATOM 50733 OH2 TIP3 8823 -21.935 -32.576 -50.471 1.00 0.00 TIP3 O +ATOM 50734 H1 TIP3 8823 -22.794 -33.010 -50.592 1.00 0.00 TIP3 H +ATOM 50735 H2 TIP3 8823 -21.274 -33.289 -50.493 1.00 0.00 TIP3 H +ATOM 50736 OH2 TIP3 8824 -24.073 -36.283 65.122 1.00 0.00 TIP3 O +ATOM 50737 H1 TIP3 8824 -23.474 -36.806 65.690 1.00 0.00 TIP3 H +ATOM 50738 H2 TIP3 8824 -24.899 -36.793 65.116 1.00 0.00 TIP3 H +ATOM 50739 OH2 TIP3 8825 -24.583 -34.750 -62.395 1.00 0.00 TIP3 O +ATOM 50740 H1 TIP3 8825 -24.294 -35.667 -62.187 1.00 0.00 TIP3 H +ATOM 50741 H2 TIP3 8825 -23.744 -34.372 -62.702 1.00 0.00 TIP3 H +ATOM 50742 OH2 TIP3 8826 -23.928 -34.201 -56.873 1.00 0.00 TIP3 O +ATOM 50743 H1 TIP3 8826 -22.960 -34.015 -56.887 1.00 0.00 TIP3 H +ATOM 50744 H2 TIP3 8826 -24.088 -34.145 -55.917 1.00 0.00 TIP3 H +ATOM 50745 OH2 TIP3 8827 -23.854 -33.463 -54.114 1.00 0.00 TIP3 O +ATOM 50746 H1 TIP3 8827 -24.748 -33.178 -53.821 1.00 0.00 TIP3 H +ATOM 50747 H2 TIP3 8827 -23.406 -32.611 -54.319 1.00 0.00 TIP3 H +ATOM 50748 OH2 TIP3 8828 -39.514 -35.016 -50.579 1.00 0.00 TIP3 O +ATOM 50749 H1 TIP3 8828 -38.590 -35.248 -50.330 1.00 0.00 TIP3 H +ATOM 50750 H2 TIP3 8828 -40.035 -35.715 -50.159 1.00 0.00 TIP3 H +ATOM 50751 OH2 TIP3 8829 -21.355 -39.459 -48.693 1.00 0.00 TIP3 O +ATOM 50752 H1 TIP3 8829 -21.378 -40.176 -49.349 1.00 0.00 TIP3 H +ATOM 50753 H2 TIP3 8829 -21.472 -38.695 -49.283 1.00 0.00 TIP3 H +ATOM 50754 OH2 TIP3 8830 -23.866 -37.489 -62.311 1.00 0.00 TIP3 O +ATOM 50755 H1 TIP3 8830 -23.616 -37.880 -61.443 1.00 0.00 TIP3 H +ATOM 50756 H2 TIP3 8830 -24.488 -38.153 -62.679 1.00 0.00 TIP3 H +ATOM 50757 OH2 TIP3 8831 -38.332 -36.756 -57.571 1.00 0.00 TIP3 O +ATOM 50758 H1 TIP3 8831 -37.868 -37.494 -57.151 1.00 0.00 TIP3 H +ATOM 50759 H2 TIP3 8831 -37.882 -35.973 -57.193 1.00 0.00 TIP3 H +ATOM 50760 OH2 TIP3 8832 -39.652 -33.477 -56.317 1.00 0.00 TIP3 O +ATOM 50761 H1 TIP3 8832 -39.637 -33.663 -57.278 1.00 0.00 TIP3 H +ATOM 50762 H2 TIP3 8832 -39.521 -32.524 -56.397 1.00 0.00 TIP3 H +ATOM 50763 OH2 TIP3 8833 -22.047 -37.447 -50.380 1.00 0.00 TIP3 O +ATOM 50764 H1 TIP3 8833 -22.949 -37.069 -50.406 1.00 0.00 TIP3 H +ATOM 50765 H2 TIP3 8833 -22.099 -37.891 -51.240 1.00 0.00 TIP3 H +ATOM 50766 OH2 TIP3 8834 -22.032 -37.475 -65.760 1.00 0.00 TIP3 O +ATOM 50767 H1 TIP3 8834 -21.586 -38.132 -66.313 1.00 0.00 TIP3 H +ATOM 50768 H2 TIP3 8834 -21.332 -36.809 -65.632 1.00 0.00 TIP3 H +ATOM 50769 OH2 TIP3 8835 -40.033 -37.633 -63.550 1.00 0.00 TIP3 O +ATOM 50770 H1 TIP3 8835 -40.727 -37.228 -63.000 1.00 0.00 TIP3 H +ATOM 50771 H2 TIP3 8835 -39.380 -36.879 -63.662 1.00 0.00 TIP3 H +ATOM 50772 OH2 TIP3 8836 -25.084 -22.404 -60.587 1.00 0.00 TIP3 O +ATOM 50773 H1 TIP3 8836 -24.556 -22.293 -61.389 1.00 0.00 TIP3 H +ATOM 50774 H2 TIP3 8836 -24.637 -21.831 -59.908 1.00 0.00 TIP3 H +ATOM 50775 OH2 TIP3 8837 40.464 -39.125 -54.260 1.00 0.00 TIP3 O +ATOM 50776 H1 TIP3 8837 39.835 -39.085 -53.541 1.00 0.00 TIP3 H +ATOM 50777 H2 TIP3 8837 40.232 -38.273 -54.705 1.00 0.00 TIP3 H +ATOM 50778 OH2 TIP3 8838 -37.346 -24.769 -50.005 1.00 0.00 TIP3 O +ATOM 50779 H1 TIP3 8838 -38.056 -25.140 -50.588 1.00 0.00 TIP3 H +ATOM 50780 H2 TIP3 8838 -37.582 -25.402 -49.308 1.00 0.00 TIP3 H +ATOM 50781 OH2 TIP3 8839 -34.753 -24.423 -53.926 1.00 0.00 TIP3 O +ATOM 50782 H1 TIP3 8839 -35.146 -23.563 -54.183 1.00 0.00 TIP3 H +ATOM 50783 H2 TIP3 8839 -33.926 -24.373 -54.437 1.00 0.00 TIP3 H +ATOM 50784 OH2 TIP3 8840 -30.381 -23.155 -50.966 1.00 0.00 TIP3 O +ATOM 50785 H1 TIP3 8840 -30.197 -23.476 -50.050 1.00 0.00 TIP3 H +ATOM 50786 H2 TIP3 8840 -29.469 -22.826 -51.203 1.00 0.00 TIP3 H +ATOM 50787 OH2 TIP3 8841 -28.130 -21.932 -51.580 1.00 0.00 TIP3 O +ATOM 50788 H1 TIP3 8841 -27.306 -22.319 -51.948 1.00 0.00 TIP3 H +ATOM 50789 H2 TIP3 8841 -27.736 -21.421 -50.844 1.00 0.00 TIP3 H +ATOM 50790 OH2 TIP3 8842 -23.279 -38.862 -52.486 1.00 0.00 TIP3 O +ATOM 50791 H1 TIP3 8842 -24.128 -38.622 -52.901 1.00 0.00 TIP3 H +ATOM 50792 H2 TIP3 8842 -23.256 -39.823 -52.612 1.00 0.00 TIP3 H +ATOM 50793 OH2 TIP3 8843 -37.248 -21.396 -53.882 1.00 0.00 TIP3 O +ATOM 50794 H1 TIP3 8843 -38.019 -20.896 -54.244 1.00 0.00 TIP3 H +ATOM 50795 H2 TIP3 8843 -37.544 -21.521 -52.977 1.00 0.00 TIP3 H +ATOM 50796 OH2 TIP3 8844 -34.773 -21.781 -54.808 1.00 0.00 TIP3 O +ATOM 50797 H1 TIP3 8844 -35.665 -21.579 -54.428 1.00 0.00 TIP3 H +ATOM 50798 H2 TIP3 8844 -34.814 -21.189 -55.586 1.00 0.00 TIP3 H +ATOM 50799 OH2 TIP3 8845 -30.115 -21.854 -55.597 1.00 0.00 TIP3 O +ATOM 50800 H1 TIP3 8845 -30.505 -21.273 -56.270 1.00 0.00 TIP3 H +ATOM 50801 H2 TIP3 8845 -29.944 -21.174 -54.896 1.00 0.00 TIP3 H +ATOM 50802 OH2 TIP3 8846 -27.883 -23.141 -54.549 1.00 0.00 TIP3 O +ATOM 50803 H1 TIP3 8846 -28.618 -22.709 -55.011 1.00 0.00 TIP3 H +ATOM 50804 H2 TIP3 8846 -27.283 -22.356 -54.553 1.00 0.00 TIP3 H +ATOM 50805 OH2 TIP3 8847 -26.043 -21.139 -54.607 1.00 0.00 TIP3 O +ATOM 50806 H1 TIP3 8847 -25.524 -20.295 -54.578 1.00 0.00 TIP3 H +ATOM 50807 H2 TIP3 8847 -25.291 -21.635 -55.014 1.00 0.00 TIP3 H +ATOM 50808 OH2 TIP3 8848 -37.727 -22.611 -56.987 1.00 0.00 TIP3 O +ATOM 50809 H1 TIP3 8848 -37.895 -23.083 -56.155 1.00 0.00 TIP3 H +ATOM 50810 H2 TIP3 8848 -36.962 -23.110 -57.345 1.00 0.00 TIP3 H +ATOM 50811 OH2 TIP3 8849 -35.776 -23.970 -58.269 1.00 0.00 TIP3 O +ATOM 50812 H1 TIP3 8849 -35.888 -24.907 -58.006 1.00 0.00 TIP3 H +ATOM 50813 H2 TIP3 8849 -34.889 -23.784 -57.890 1.00 0.00 TIP3 H +ATOM 50814 OH2 TIP3 8850 -33.143 -23.502 -57.399 1.00 0.00 TIP3 O +ATOM 50815 H1 TIP3 8850 -32.971 -24.424 -57.647 1.00 0.00 TIP3 H +ATOM 50816 H2 TIP3 8850 -33.003 -23.490 -56.441 1.00 0.00 TIP3 H +ATOM 50817 OH2 TIP3 8851 -29.699 -37.747 -58.300 1.00 0.00 TIP3 O +ATOM 50818 H1 TIP3 8851 -30.305 -38.422 -57.943 1.00 0.00 TIP3 H +ATOM 50819 H2 TIP3 8851 -29.040 -38.301 -58.740 1.00 0.00 TIP3 H +ATOM 50820 OH2 TIP3 8852 -24.469 -39.161 -57.913 1.00 0.00 TIP3 O +ATOM 50821 H1 TIP3 8852 -23.875 -39.044 -58.694 1.00 0.00 TIP3 H +ATOM 50822 H2 TIP3 8852 -25.342 -39.357 -58.313 1.00 0.00 TIP3 H +ATOM 50823 OH2 TIP3 8853 -22.854 -38.511 -59.975 1.00 0.00 TIP3 O +ATOM 50824 H1 TIP3 8853 -22.189 -39.123 -60.333 1.00 0.00 TIP3 H +ATOM 50825 H2 TIP3 8853 -22.320 -37.698 -59.826 1.00 0.00 TIP3 H +ATOM 50826 OH2 TIP3 8854 -36.692 -39.866 -60.608 1.00 0.00 TIP3 O +ATOM 50827 H1 TIP3 8854 -37.608 -40.036 -60.901 1.00 0.00 TIP3 H +ATOM 50828 H2 TIP3 8854 -36.377 -40.800 -60.738 1.00 0.00 TIP3 H +ATOM 50829 OH2 TIP3 8855 -37.843 -38.645 -64.272 1.00 0.00 TIP3 O +ATOM 50830 H1 TIP3 8855 -37.761 -38.536 -65.253 1.00 0.00 TIP3 H +ATOM 50831 H2 TIP3 8855 -38.806 -38.473 -64.205 1.00 0.00 TIP3 H +ATOM 50832 OH2 TIP3 8856 -32.897 -38.970 -60.613 1.00 0.00 TIP3 O +ATOM 50833 H1 TIP3 8856 -31.961 -38.825 -60.836 1.00 0.00 TIP3 H +ATOM 50834 H2 TIP3 8856 -32.767 -39.483 -59.818 1.00 0.00 TIP3 H +ATOM 50835 OH2 TIP3 8857 -27.157 -39.174 -58.879 1.00 0.00 TIP3 O +ATOM 50836 H1 TIP3 8857 -27.235 -39.042 -59.835 1.00 0.00 TIP3 H +ATOM 50837 H2 TIP3 8857 -27.389 -40.111 -58.784 1.00 0.00 TIP3 H +ATOM 50838 OH2 TIP3 8858 -25.811 -39.206 -63.219 1.00 0.00 TIP3 O +ATOM 50839 H1 TIP3 8858 -26.567 -38.636 -63.457 1.00 0.00 TIP3 H +ATOM 50840 H2 TIP3 8858 -26.190 -40.096 -63.257 1.00 0.00 TIP3 H +ATOM 50841 OH2 TIP3 8859 -38.572 -23.487 -63.691 1.00 0.00 TIP3 O +ATOM 50842 H1 TIP3 8859 -39.175 -23.518 -64.436 1.00 0.00 TIP3 H +ATOM 50843 H2 TIP3 8859 -38.533 -22.524 -63.563 1.00 0.00 TIP3 H +ATOM 50844 OH2 TIP3 8860 -35.868 -38.440 66.287 1.00 0.00 TIP3 O +ATOM 50845 H1 TIP3 8860 -36.093 -38.048 65.422 1.00 0.00 TIP3 H +ATOM 50846 H2 TIP3 8860 -35.993 -37.570 66.710 1.00 0.00 TIP3 H +ATOM 50847 OH2 TIP3 8861 -31.742 -37.269 -63.705 1.00 0.00 TIP3 O +ATOM 50848 H1 TIP3 8861 -31.368 -37.845 -63.028 1.00 0.00 TIP3 H +ATOM 50849 H2 TIP3 8861 -31.566 -36.396 -63.300 1.00 0.00 TIP3 H +ATOM 50850 OH2 TIP3 8862 -29.645 -21.728 -65.339 1.00 0.00 TIP3 O +ATOM 50851 H1 TIP3 8862 -28.687 -21.884 -65.499 1.00 0.00 TIP3 H +ATOM 50852 H2 TIP3 8862 -29.948 -22.529 -65.841 1.00 0.00 TIP3 H +ATOM 50853 OH2 TIP3 8863 -23.005 -22.629 -62.757 1.00 0.00 TIP3 O +ATOM 50854 H1 TIP3 8863 -23.182 -23.370 -63.381 1.00 0.00 TIP3 H +ATOM 50855 H2 TIP3 8863 -23.056 -21.875 -63.400 1.00 0.00 TIP3 H +ATOM 50856 OH2 TIP3 8864 -37.371 -38.605 -50.923 1.00 0.00 TIP3 O +ATOM 50857 H1 TIP3 8864 -37.768 -39.457 -50.650 1.00 0.00 TIP3 H +ATOM 50858 H2 TIP3 8864 -36.473 -38.740 -50.582 1.00 0.00 TIP3 H +ATOM 50859 OH2 TIP3 8865 -35.262 -39.141 -49.165 1.00 0.00 TIP3 O +ATOM 50860 H1 TIP3 8865 -34.466 -39.444 -49.629 1.00 0.00 TIP3 H +ATOM 50861 H2 TIP3 8865 -35.825 -39.946 -49.143 1.00 0.00 TIP3 H +ATOM 50862 OH2 TIP3 8866 -36.893 -22.296 65.991 1.00 0.00 TIP3 O +ATOM 50863 H1 TIP3 8866 -37.141 -22.041 66.893 1.00 0.00 TIP3 H +ATOM 50864 H2 TIP3 8866 -36.049 -22.737 66.092 1.00 0.00 TIP3 H +ATOM 50865 OH2 TIP3 8867 -26.900 40.592 -49.084 1.00 0.00 TIP3 O +ATOM 50866 H1 TIP3 8867 -27.002 39.834 -48.485 1.00 0.00 TIP3 H +ATOM 50867 H2 TIP3 8867 -26.107 40.314 -49.572 1.00 0.00 TIP3 H +ATOM 50868 OH2 TIP3 8868 -23.606 -23.756 -50.452 1.00 0.00 TIP3 O +ATOM 50869 H1 TIP3 8868 -24.348 -24.187 -50.961 1.00 0.00 TIP3 H +ATOM 50870 H2 TIP3 8868 -23.981 -22.871 -50.345 1.00 0.00 TIP3 H +ATOM 50871 OH2 TIP3 8869 -9.412 -30.043 -60.465 1.00 0.00 TIP3 O +ATOM 50872 H1 TIP3 8869 -9.361 -29.068 -60.601 1.00 0.00 TIP3 H +ATOM 50873 H2 TIP3 8869 -10.040 -30.294 -61.150 1.00 0.00 TIP3 H +ATOM 50874 OH2 TIP3 8870 -10.465 -30.821 -57.049 1.00 0.00 TIP3 O +ATOM 50875 H1 TIP3 8870 -10.507 -31.462 -56.318 1.00 0.00 TIP3 H +ATOM 50876 H2 TIP3 8870 -10.882 -31.318 -57.777 1.00 0.00 TIP3 H +ATOM 50877 OH2 TIP3 8871 -18.109 -31.181 -55.596 1.00 0.00 TIP3 O +ATOM 50878 H1 TIP3 8871 -18.071 -31.816 -54.856 1.00 0.00 TIP3 H +ATOM 50879 H2 TIP3 8871 -17.448 -30.543 -55.260 1.00 0.00 TIP3 H +ATOM 50880 OH2 TIP3 8872 -6.978 -27.651 -58.832 1.00 0.00 TIP3 O +ATOM 50881 H1 TIP3 8872 -7.340 -28.500 -58.543 1.00 0.00 TIP3 H +ATOM 50882 H2 TIP3 8872 -7.009 -27.001 -58.138 1.00 0.00 TIP3 H +ATOM 50883 OH2 TIP3 8873 -17.189 -26.680 -57.064 1.00 0.00 TIP3 O +ATOM 50884 H1 TIP3 8873 -17.509 -27.564 -57.331 1.00 0.00 TIP3 H +ATOM 50885 H2 TIP3 8873 -16.246 -26.881 -56.997 1.00 0.00 TIP3 H +ATOM 50886 OH2 TIP3 8874 -20.580 -33.159 -61.494 1.00 0.00 TIP3 O +ATOM 50887 H1 TIP3 8874 -21.010 -32.289 -61.578 1.00 0.00 TIP3 H +ATOM 50888 H2 TIP3 8874 -21.112 -33.705 -62.090 1.00 0.00 TIP3 H +ATOM 50889 OH2 TIP3 8875 -19.840 -30.900 -59.329 1.00 0.00 TIP3 O +ATOM 50890 H1 TIP3 8875 -19.542 -31.736 -58.918 1.00 0.00 TIP3 H +ATOM 50891 H2 TIP3 8875 -19.195 -30.771 -60.037 1.00 0.00 TIP3 H +ATOM 50892 OH2 TIP3 8876 -9.727 -22.742 -58.576 1.00 0.00 TIP3 O +ATOM 50893 H1 TIP3 8876 -9.036 -23.370 -58.900 1.00 0.00 TIP3 H +ATOM 50894 H2 TIP3 8876 -9.782 -22.978 -57.670 1.00 0.00 TIP3 H +ATOM 50895 OH2 TIP3 8877 -12.084 -28.320 -56.543 1.00 0.00 TIP3 O +ATOM 50896 H1 TIP3 8877 -11.851 -29.006 -57.194 1.00 0.00 TIP3 H +ATOM 50897 H2 TIP3 8877 -11.262 -28.293 -56.028 1.00 0.00 TIP3 H +ATOM 50898 OH2 TIP3 8878 -3.591 -36.690 -56.022 1.00 0.00 TIP3 O +ATOM 50899 H1 TIP3 8878 -3.400 -36.305 -55.127 1.00 0.00 TIP3 H +ATOM 50900 H2 TIP3 8878 -2.768 -36.398 -56.432 1.00 0.00 TIP3 H +ATOM 50901 OH2 TIP3 8879 -8.938 -33.985 -56.244 1.00 0.00 TIP3 O +ATOM 50902 H1 TIP3 8879 -8.744 -34.942 -56.272 1.00 0.00 TIP3 H +ATOM 50903 H2 TIP3 8879 -9.043 -33.786 -57.199 1.00 0.00 TIP3 H +ATOM 50904 OH2 TIP3 8880 -15.793 -35.868 -59.100 1.00 0.00 TIP3 O +ATOM 50905 H1 TIP3 8880 -15.700 -35.036 -59.602 1.00 0.00 TIP3 H +ATOM 50906 H2 TIP3 8880 -16.217 -36.448 -59.770 1.00 0.00 TIP3 H +ATOM 50907 OH2 TIP3 8881 -8.032 -35.876 -60.713 1.00 0.00 TIP3 O +ATOM 50908 H1 TIP3 8881 -7.427 -36.079 -59.973 1.00 0.00 TIP3 H +ATOM 50909 H2 TIP3 8881 -7.540 -35.195 -61.195 1.00 0.00 TIP3 H +ATOM 50910 OH2 TIP3 8882 -19.216 -33.420 -58.315 1.00 0.00 TIP3 O +ATOM 50911 H1 TIP3 8882 -18.546 -33.953 -57.858 1.00 0.00 TIP3 H +ATOM 50912 H2 TIP3 8882 -19.088 -33.746 -59.222 1.00 0.00 TIP3 H +ATOM 50913 OH2 TIP3 8883 -14.067 -31.879 -58.973 1.00 0.00 TIP3 O +ATOM 50914 H1 TIP3 8883 -13.368 -32.459 -58.620 1.00 0.00 TIP3 H +ATOM 50915 H2 TIP3 8883 -14.558 -32.514 -59.528 1.00 0.00 TIP3 H +ATOM 50916 OH2 TIP3 8884 -3.186 -35.375 -53.623 1.00 0.00 TIP3 O +ATOM 50917 H1 TIP3 8884 -3.672 -34.534 -53.711 1.00 0.00 TIP3 H +ATOM 50918 H2 TIP3 8884 -2.960 -35.405 -52.680 1.00 0.00 TIP3 H +ATOM 50919 OH2 TIP3 8885 -16.976 -36.845 -55.042 1.00 0.00 TIP3 O +ATOM 50920 H1 TIP3 8885 -17.304 -36.350 -55.822 1.00 0.00 TIP3 H +ATOM 50921 H2 TIP3 8885 -17.664 -36.630 -54.356 1.00 0.00 TIP3 H +ATOM 50922 OH2 TIP3 8886 -9.715 -27.497 -61.451 1.00 0.00 TIP3 O +ATOM 50923 H1 TIP3 8886 -9.861 -27.722 -62.380 1.00 0.00 TIP3 H +ATOM 50924 H2 TIP3 8886 -9.939 -26.544 -61.409 1.00 0.00 TIP3 H +ATOM 50925 OH2 TIP3 8887 -14.416 -29.322 -54.837 1.00 0.00 TIP3 O +ATOM 50926 H1 TIP3 8887 -15.107 -28.694 -54.526 1.00 0.00 TIP3 H +ATOM 50927 H2 TIP3 8887 -13.714 -28.710 -55.105 1.00 0.00 TIP3 H +ATOM 50928 OH2 TIP3 8888 -6.424 -36.385 -58.623 1.00 0.00 TIP3 O +ATOM 50929 H1 TIP3 8888 -6.595 -37.256 -58.218 1.00 0.00 TIP3 H +ATOM 50930 H2 TIP3 8888 -6.007 -35.953 -57.871 1.00 0.00 TIP3 H +ATOM 50931 OH2 TIP3 8889 -17.299 -35.078 -57.004 1.00 0.00 TIP3 O +ATOM 50932 H1 TIP3 8889 -16.690 -34.382 -56.674 1.00 0.00 TIP3 H +ATOM 50933 H2 TIP3 8889 -16.794 -35.488 -57.750 1.00 0.00 TIP3 H +ATOM 50934 OH2 TIP3 8890 -15.939 -27.272 -53.974 1.00 0.00 TIP3 O +ATOM 50935 H1 TIP3 8890 -16.056 -26.359 -54.286 1.00 0.00 TIP3 H +ATOM 50936 H2 TIP3 8890 -16.815 -27.432 -53.543 1.00 0.00 TIP3 H +ATOM 50937 OH2 TIP3 8891 -19.936 -27.717 -63.172 1.00 0.00 TIP3 O +ATOM 50938 H1 TIP3 8891 -20.078 -27.346 -64.065 1.00 0.00 TIP3 H +ATOM 50939 H2 TIP3 8891 -19.798 -26.909 -62.643 1.00 0.00 TIP3 H +ATOM 50940 OH2 TIP3 8892 -6.338 -25.698 -56.328 1.00 0.00 TIP3 O +ATOM 50941 H1 TIP3 8892 -7.303 -25.548 -56.276 1.00 0.00 TIP3 H +ATOM 50942 H2 TIP3 8892 -6.040 -24.799 -56.593 1.00 0.00 TIP3 H +ATOM 50943 OH2 TIP3 8893 -5.917 -37.556 -54.787 1.00 0.00 TIP3 O +ATOM 50944 H1 TIP3 8893 -6.710 -37.153 -55.180 1.00 0.00 TIP3 H +ATOM 50945 H2 TIP3 8893 -5.248 -37.424 -55.493 1.00 0.00 TIP3 H +ATOM 50946 OH2 TIP3 8894 -12.961 -39.658 -57.559 1.00 0.00 TIP3 O +ATOM 50947 H1 TIP3 8894 -13.204 -40.564 -57.353 1.00 0.00 TIP3 H +ATOM 50948 H2 TIP3 8894 -13.799 -39.239 -57.250 1.00 0.00 TIP3 H +ATOM 50949 OH2 TIP3 8895 -7.957 -24.265 -59.746 1.00 0.00 TIP3 O +ATOM 50950 H1 TIP3 8895 -7.634 -24.966 -60.360 1.00 0.00 TIP3 H +ATOM 50951 H2 TIP3 8895 -7.569 -23.462 -60.162 1.00 0.00 TIP3 H +ATOM 50952 OH2 TIP3 8896 -6.740 -26.293 -61.243 1.00 0.00 TIP3 O +ATOM 50953 H1 TIP3 8896 -7.001 -26.960 -61.909 1.00 0.00 TIP3 H +ATOM 50954 H2 TIP3 8896 -6.726 -26.895 -60.470 1.00 0.00 TIP3 H +ATOM 50955 OH2 TIP3 8897 -5.239 -27.681 -52.800 1.00 0.00 TIP3 O +ATOM 50956 H1 TIP3 8897 -4.987 -28.392 -53.424 1.00 0.00 TIP3 H +ATOM 50957 H2 TIP3 8897 -4.940 -26.869 -53.260 1.00 0.00 TIP3 H +ATOM 50958 OH2 TIP3 8898 -10.697 -30.857 -63.058 1.00 0.00 TIP3 O +ATOM 50959 H1 TIP3 8898 -11.364 -30.253 -63.436 1.00 0.00 TIP3 H +ATOM 50960 H2 TIP3 8898 -9.954 -30.748 -63.677 1.00 0.00 TIP3 H +ATOM 50961 OH2 TIP3 8899 -10.608 -32.319 -65.981 1.00 0.00 TIP3 O +ATOM 50962 H1 TIP3 8899 -9.873 -32.252 -65.347 1.00 0.00 TIP3 H +ATOM 50963 H2 TIP3 8899 -10.309 -32.987 -66.609 1.00 0.00 TIP3 H +ATOM 50964 OH2 TIP3 8900 -3.296 -31.436 -54.855 1.00 0.00 TIP3 O +ATOM 50965 H1 TIP3 8900 -3.903 -30.684 -54.722 1.00 0.00 TIP3 H +ATOM 50966 H2 TIP3 8900 -2.717 -31.107 -55.566 1.00 0.00 TIP3 H +ATOM 50967 OH2 TIP3 8901 -7.563 -31.129 -62.112 1.00 0.00 TIP3 O +ATOM 50968 H1 TIP3 8901 -7.985 -30.432 -61.563 1.00 0.00 TIP3 H +ATOM 50969 H2 TIP3 8901 -6.690 -31.137 -61.675 1.00 0.00 TIP3 H +ATOM 50970 OH2 TIP3 8902 -7.292 -32.463 -52.957 1.00 0.00 TIP3 O +ATOM 50971 H1 TIP3 8902 -7.316 -31.613 -52.484 1.00 0.00 TIP3 H +ATOM 50972 H2 TIP3 8902 -7.936 -32.237 -53.673 1.00 0.00 TIP3 H +ATOM 50973 OH2 TIP3 8903 -15.629 -29.970 -60.191 1.00 0.00 TIP3 O +ATOM 50974 H1 TIP3 8903 -15.941 -30.351 -61.043 1.00 0.00 TIP3 H +ATOM 50975 H2 TIP3 8903 -14.993 -30.648 -59.877 1.00 0.00 TIP3 H +ATOM 50976 OH2 TIP3 8904 -14.245 -26.542 -57.523 1.00 0.00 TIP3 O +ATOM 50977 H1 TIP3 8904 -14.315 -27.052 -58.346 1.00 0.00 TIP3 H +ATOM 50978 H2 TIP3 8904 -13.501 -26.988 -57.083 1.00 0.00 TIP3 H +ATOM 50979 OH2 TIP3 8905 -15.273 -31.273 -56.531 1.00 0.00 TIP3 O +ATOM 50980 H1 TIP3 8905 -14.762 -31.152 -57.355 1.00 0.00 TIP3 H +ATOM 50981 H2 TIP3 8905 -14.922 -30.571 -55.939 1.00 0.00 TIP3 H +ATOM 50982 OH2 TIP3 8906 -8.920 -25.604 -55.831 1.00 0.00 TIP3 O +ATOM 50983 H1 TIP3 8906 -8.989 -24.998 -55.075 1.00 0.00 TIP3 H +ATOM 50984 H2 TIP3 8906 -9.097 -26.473 -55.386 1.00 0.00 TIP3 H +ATOM 50985 OH2 TIP3 8907 -14.325 -26.797 -51.861 1.00 0.00 TIP3 O +ATOM 50986 H1 TIP3 8907 -14.758 -26.080 -51.345 1.00 0.00 TIP3 H +ATOM 50987 H2 TIP3 8907 -15.016 -27.013 -52.527 1.00 0.00 TIP3 H +ATOM 50988 OH2 TIP3 8908 -8.353 -31.471 -64.571 1.00 0.00 TIP3 O +ATOM 50989 H1 TIP3 8908 -7.907 -31.302 -63.696 1.00 0.00 TIP3 H +ATOM 50990 H2 TIP3 8908 -7.888 -30.852 -65.176 1.00 0.00 TIP3 H +ATOM 50991 OH2 TIP3 8909 -17.583 -30.001 -53.187 1.00 0.00 TIP3 O +ATOM 50992 H1 TIP3 8909 -17.241 -29.989 -52.276 1.00 0.00 TIP3 H +ATOM 50993 H2 TIP3 8909 -18.351 -30.547 -52.981 1.00 0.00 TIP3 H +ATOM 50994 OH2 TIP3 8910 -10.624 -24.721 -60.968 1.00 0.00 TIP3 O +ATOM 50995 H1 TIP3 8910 -10.212 -24.324 -60.190 1.00 0.00 TIP3 H +ATOM 50996 H2 TIP3 8910 -11.184 -24.006 -61.313 1.00 0.00 TIP3 H +ATOM 50997 OH2 TIP3 8911 -16.057 -24.755 -51.108 1.00 0.00 TIP3 O +ATOM 50998 H1 TIP3 8911 -16.141 -24.810 -52.076 1.00 0.00 TIP3 H +ATOM 50999 H2 TIP3 8911 -16.974 -24.923 -50.820 1.00 0.00 TIP3 H +ATOM 51000 OH2 TIP3 8912 -4.567 -39.619 -64.557 1.00 0.00 TIP3 O +ATOM 51001 H1 TIP3 8912 -5.503 -39.606 -64.299 1.00 0.00 TIP3 H +ATOM 51002 H2 TIP3 8912 -4.429 -38.784 -65.035 1.00 0.00 TIP3 H +ATOM 51003 OH2 TIP3 8913 -16.677 -30.964 -62.582 1.00 0.00 TIP3 O +ATOM 51004 H1 TIP3 8913 -16.960 -30.176 -63.094 1.00 0.00 TIP3 H +ATOM 51005 H2 TIP3 8913 -17.296 -31.639 -62.873 1.00 0.00 TIP3 H +ATOM 51006 OH2 TIP3 8914 -3.476 -25.135 66.455 1.00 0.00 TIP3 O +ATOM 51007 H1 TIP3 8914 -3.251 -24.237 66.183 1.00 0.00 TIP3 H +ATOM 51008 H2 TIP3 8914 -2.820 -25.673 65.969 1.00 0.00 TIP3 H +ATOM 51009 OH2 TIP3 8915 -20.550 -28.484 -53.670 1.00 0.00 TIP3 O +ATOM 51010 H1 TIP3 8915 -21.029 -28.571 -54.510 1.00 0.00 TIP3 H +ATOM 51011 H2 TIP3 8915 -20.401 -29.435 -53.457 1.00 0.00 TIP3 H +ATOM 51012 OH2 TIP3 8916 -20.766 -25.750 -56.983 1.00 0.00 TIP3 O +ATOM 51013 H1 TIP3 8916 -19.810 -25.878 -56.946 1.00 0.00 TIP3 H +ATOM 51014 H2 TIP3 8916 -20.856 -24.935 -56.457 1.00 0.00 TIP3 H +ATOM 51015 OH2 TIP3 8917 -2.562 -25.049 -51.207 1.00 0.00 TIP3 O +ATOM 51016 H1 TIP3 8917 -2.688 -26.009 -51.249 1.00 0.00 TIP3 H +ATOM 51017 H2 TIP3 8917 -3.444 -24.800 -50.841 1.00 0.00 TIP3 H +ATOM 51018 OH2 TIP3 8918 -11.639 -25.563 -52.480 1.00 0.00 TIP3 O +ATOM 51019 H1 TIP3 8918 -11.508 -24.757 -51.907 1.00 0.00 TIP3 H +ATOM 51020 H2 TIP3 8918 -12.467 -25.910 -52.092 1.00 0.00 TIP3 H +ATOM 51021 OH2 TIP3 8919 -11.178 -21.783 -62.575 1.00 0.00 TIP3 O +ATOM 51022 H1 TIP3 8919 -11.233 -21.750 -63.539 1.00 0.00 TIP3 H +ATOM 51023 H2 TIP3 8919 -11.188 -20.835 -62.317 1.00 0.00 TIP3 H +ATOM 51024 OH2 TIP3 8920 -17.457 -22.886 -60.713 1.00 0.00 TIP3 O +ATOM 51025 H1 TIP3 8920 -17.333 -23.301 -59.824 1.00 0.00 TIP3 H +ATOM 51026 H2 TIP3 8920 -18.308 -23.286 -60.955 1.00 0.00 TIP3 H +ATOM 51027 OH2 TIP3 8921 -8.207 -22.559 -65.610 1.00 0.00 TIP3 O +ATOM 51028 H1 TIP3 8921 -7.651 -23.261 -66.030 1.00 0.00 TIP3 H +ATOM 51029 H2 TIP3 8921 -8.085 -22.798 -64.673 1.00 0.00 TIP3 H +ATOM 51030 OH2 TIP3 8922 -8.422 -22.614 -62.720 1.00 0.00 TIP3 O +ATOM 51031 H1 TIP3 8922 -9.384 -22.505 -62.556 1.00 0.00 TIP3 H +ATOM 51032 H2 TIP3 8922 -8.249 -23.420 -62.223 1.00 0.00 TIP3 H +ATOM 51033 OH2 TIP3 8923 -5.271 -33.440 -50.870 1.00 0.00 TIP3 O +ATOM 51034 H1 TIP3 8923 -5.758 -32.942 -51.555 1.00 0.00 TIP3 H +ATOM 51035 H2 TIP3 8923 -5.053 -34.285 -51.305 1.00 0.00 TIP3 H +ATOM 51036 OH2 TIP3 8924 -18.316 -27.083 -52.747 1.00 0.00 TIP3 O +ATOM 51037 H1 TIP3 8924 -18.083 -27.538 -51.905 1.00 0.00 TIP3 H +ATOM 51038 H2 TIP3 8924 -19.113 -27.593 -52.989 1.00 0.00 TIP3 H +ATOM 51039 OH2 TIP3 8925 -15.439 -38.603 -56.772 1.00 0.00 TIP3 O +ATOM 51040 H1 TIP3 8925 -16.320 -38.850 -57.141 1.00 0.00 TIP3 H +ATOM 51041 H2 TIP3 8925 -15.781 -37.875 -56.240 1.00 0.00 TIP3 H +ATOM 51042 OH2 TIP3 8926 -10.939 -38.837 -53.259 1.00 0.00 TIP3 O +ATOM 51043 H1 TIP3 8926 -10.496 -39.481 -52.687 1.00 0.00 TIP3 H +ATOM 51044 H2 TIP3 8926 -11.865 -39.171 -53.326 1.00 0.00 TIP3 H +ATOM 51045 OH2 TIP3 8927 -7.741 -35.243 -52.635 1.00 0.00 TIP3 O +ATOM 51046 H1 TIP3 8927 -8.435 -35.426 -51.958 1.00 0.00 TIP3 H +ATOM 51047 H2 TIP3 8927 -7.824 -34.296 -52.870 1.00 0.00 TIP3 H +ATOM 51048 OH2 TIP3 8928 -6.895 -30.378 65.774 1.00 0.00 TIP3 O +ATOM 51049 H1 TIP3 8928 -6.912 -30.490 64.815 1.00 0.00 TIP3 H +ATOM 51050 H2 TIP3 8928 -6.071 -29.841 65.817 1.00 0.00 TIP3 H +ATOM 51051 OH2 TIP3 8929 -11.242 -36.545 -65.957 1.00 0.00 TIP3 O +ATOM 51052 H1 TIP3 8929 -11.626 -36.508 -65.070 1.00 0.00 TIP3 H +ATOM 51053 H2 TIP3 8929 -11.633 -37.373 -66.255 1.00 0.00 TIP3 H +ATOM 51054 OH2 TIP3 8930 -15.466 -33.738 -55.477 1.00 0.00 TIP3 O +ATOM 51055 H1 TIP3 8930 -16.238 -33.693 -54.874 1.00 0.00 TIP3 H +ATOM 51056 H2 TIP3 8930 -15.548 -32.853 -55.911 1.00 0.00 TIP3 H +ATOM 51057 OH2 TIP3 8931 -15.557 -33.652 -60.730 1.00 0.00 TIP3 O +ATOM 51058 H1 TIP3 8931 -16.505 -33.858 -60.859 1.00 0.00 TIP3 H +ATOM 51059 H2 TIP3 8931 -15.186 -33.907 -61.602 1.00 0.00 TIP3 H +ATOM 51060 OH2 TIP3 8932 -10.027 -33.143 -61.975 1.00 0.00 TIP3 O +ATOM 51061 H1 TIP3 8932 -10.339 -32.263 -62.283 1.00 0.00 TIP3 H +ATOM 51062 H2 TIP3 8932 -9.269 -33.277 -62.565 1.00 0.00 TIP3 H +ATOM 51063 OH2 TIP3 8933 -10.920 -32.946 -50.541 1.00 0.00 TIP3 O +ATOM 51064 H1 TIP3 8933 -11.480 -33.647 -50.137 1.00 0.00 TIP3 H +ATOM 51065 H2 TIP3 8933 -10.131 -32.962 -49.967 1.00 0.00 TIP3 H +ATOM 51066 OH2 TIP3 8934 -8.909 -33.640 -59.047 1.00 0.00 TIP3 O +ATOM 51067 H1 TIP3 8934 -9.227 -33.016 -59.729 1.00 0.00 TIP3 H +ATOM 51068 H2 TIP3 8934 -8.886 -34.451 -59.577 1.00 0.00 TIP3 H +ATOM 51069 OH2 TIP3 8935 -17.832 -33.520 -53.920 1.00 0.00 TIP3 O +ATOM 51070 H1 TIP3 8935 -17.732 -33.082 -53.037 1.00 0.00 TIP3 H +ATOM 51071 H2 TIP3 8935 -18.311 -34.315 -53.640 1.00 0.00 TIP3 H +ATOM 51072 OH2 TIP3 8936 -14.502 -35.934 65.347 1.00 0.00 TIP3 O +ATOM 51073 H1 TIP3 8936 -14.949 -36.591 65.903 1.00 0.00 TIP3 H +ATOM 51074 H2 TIP3 8936 -15.190 -35.714 64.706 1.00 0.00 TIP3 H +ATOM 51075 OH2 TIP3 8937 -21.236 -36.361 -59.904 1.00 0.00 TIP3 O +ATOM 51076 H1 TIP3 8937 -20.548 -36.383 -59.213 1.00 0.00 TIP3 H +ATOM 51077 H2 TIP3 8937 -20.793 -36.754 -60.677 1.00 0.00 TIP3 H +ATOM 51078 OH2 TIP3 8938 -20.017 -35.692 -64.467 1.00 0.00 TIP3 O +ATOM 51079 H1 TIP3 8938 -19.443 -35.096 -64.997 1.00 0.00 TIP3 H +ATOM 51080 H2 TIP3 8938 -20.660 -35.026 -64.164 1.00 0.00 TIP3 H +ATOM 51081 OH2 TIP3 8939 -9.661 -32.044 -54.561 1.00 0.00 TIP3 O +ATOM 51082 H1 TIP3 8939 -9.384 -32.784 -55.154 1.00 0.00 TIP3 H +ATOM 51083 H2 TIP3 8939 -10.218 -32.496 -53.890 1.00 0.00 TIP3 H +ATOM 51084 OH2 TIP3 8940 -12.962 -36.117 -59.693 1.00 0.00 TIP3 O +ATOM 51085 H1 TIP3 8940 -13.906 -36.088 -59.410 1.00 0.00 TIP3 H +ATOM 51086 H2 TIP3 8940 -12.515 -36.184 -58.842 1.00 0.00 TIP3 H +ATOM 51087 OH2 TIP3 8941 -18.172 -34.526 -60.774 1.00 0.00 TIP3 O +ATOM 51088 H1 TIP3 8941 -19.027 -34.362 -61.227 1.00 0.00 TIP3 H +ATOM 51089 H2 TIP3 8941 -17.869 -35.335 -61.230 1.00 0.00 TIP3 H +ATOM 51090 OH2 TIP3 8942 -14.539 -34.446 -63.148 1.00 0.00 TIP3 O +ATOM 51091 H1 TIP3 8942 -13.579 -34.347 -63.027 1.00 0.00 TIP3 H +ATOM 51092 H2 TIP3 8942 -14.795 -33.832 -63.871 1.00 0.00 TIP3 H +ATOM 51093 OH2 TIP3 8943 -8.514 -36.812 -56.466 1.00 0.00 TIP3 O +ATOM 51094 H1 TIP3 8943 -9.177 -36.745 -55.758 1.00 0.00 TIP3 H +ATOM 51095 H2 TIP3 8943 -9.041 -37.122 -57.217 1.00 0.00 TIP3 H +ATOM 51096 OH2 TIP3 8944 -15.749 -33.210 -65.339 1.00 0.00 TIP3 O +ATOM 51097 H1 TIP3 8944 -16.304 -33.596 -66.045 1.00 0.00 TIP3 H +ATOM 51098 H2 TIP3 8944 -15.007 -33.028 -65.943 1.00 0.00 TIP3 H +ATOM 51099 OH2 TIP3 8945 -5.445 -21.072 -50.137 1.00 0.00 TIP3 O +ATOM 51100 H1 TIP3 8945 -5.017 -20.819 -50.979 1.00 0.00 TIP3 H +ATOM 51101 H2 TIP3 8945 -4.688 -20.870 -49.549 1.00 0.00 TIP3 H +ATOM 51102 OH2 TIP3 8946 -17.747 -28.575 -50.507 1.00 0.00 TIP3 O +ATOM 51103 H1 TIP3 8946 -16.979 -28.478 -49.925 1.00 0.00 TIP3 H +ATOM 51104 H2 TIP3 8946 -18.485 -28.642 -49.870 1.00 0.00 TIP3 H +ATOM 51105 OH2 TIP3 8947 -11.688 -33.290 -57.784 1.00 0.00 TIP3 O +ATOM 51106 H1 TIP3 8947 -11.065 -33.797 -58.323 1.00 0.00 TIP3 H +ATOM 51107 H2 TIP3 8947 -11.899 -33.882 -57.047 1.00 0.00 TIP3 H +ATOM 51108 OH2 TIP3 8948 -16.760 -37.162 -61.332 1.00 0.00 TIP3 O +ATOM 51109 H1 TIP3 8948 -17.075 -38.076 -61.321 1.00 0.00 TIP3 H +ATOM 51110 H2 TIP3 8948 -15.956 -37.247 -61.870 1.00 0.00 TIP3 H +ATOM 51111 OH2 TIP3 8949 -12.889 -34.688 -55.663 1.00 0.00 TIP3 O +ATOM 51112 H1 TIP3 8949 -13.805 -34.345 -55.532 1.00 0.00 TIP3 H +ATOM 51113 H2 TIP3 8949 -12.389 -34.276 -54.950 1.00 0.00 TIP3 H +ATOM 51114 OH2 TIP3 8950 -12.485 -28.777 -63.686 1.00 0.00 TIP3 O +ATOM 51115 H1 TIP3 8950 -13.297 -29.245 -63.982 1.00 0.00 TIP3 H +ATOM 51116 H2 TIP3 8950 -12.701 -28.597 -62.747 1.00 0.00 TIP3 H +ATOM 51117 OH2 TIP3 8951 -5.176 -29.597 -54.741 1.00 0.00 TIP3 O +ATOM 51118 H1 TIP3 8951 -4.622 -29.206 -55.447 1.00 0.00 TIP3 H +ATOM 51119 H2 TIP3 8951 -6.047 -29.809 -55.146 1.00 0.00 TIP3 H +ATOM 51120 OH2 TIP3 8952 -8.657 -36.008 -65.367 1.00 0.00 TIP3 O +ATOM 51121 H1 TIP3 8952 -9.575 -35.805 -65.633 1.00 0.00 TIP3 H +ATOM 51122 H2 TIP3 8952 -8.300 -35.146 -65.078 1.00 0.00 TIP3 H +ATOM 51123 OH2 TIP3 8953 -11.030 -28.451 -52.466 1.00 0.00 TIP3 O +ATOM 51124 H1 TIP3 8953 -11.312 -28.925 -51.677 1.00 0.00 TIP3 H +ATOM 51125 H2 TIP3 8953 -11.277 -27.544 -52.266 1.00 0.00 TIP3 H +ATOM 51126 OH2 TIP3 8954 -7.895 -34.005 -63.832 1.00 0.00 TIP3 O +ATOM 51127 H1 TIP3 8954 -7.031 -34.124 -63.382 1.00 0.00 TIP3 H +ATOM 51128 H2 TIP3 8954 -7.811 -33.152 -64.296 1.00 0.00 TIP3 H +ATOM 51129 OH2 TIP3 8955 -17.348 -29.341 -57.862 1.00 0.00 TIP3 O +ATOM 51130 H1 TIP3 8955 -16.703 -29.456 -58.585 1.00 0.00 TIP3 H +ATOM 51131 H2 TIP3 8955 -17.303 -30.189 -57.388 1.00 0.00 TIP3 H +ATOM 51132 OH2 TIP3 8956 -10.366 -27.313 -64.528 1.00 0.00 TIP3 O +ATOM 51133 H1 TIP3 8956 -10.738 -26.440 -64.264 1.00 0.00 TIP3 H +ATOM 51134 H2 TIP3 8956 -11.127 -27.918 -64.337 1.00 0.00 TIP3 H +ATOM 51135 OH2 TIP3 8957 -20.383 -30.958 -52.592 1.00 0.00 TIP3 O +ATOM 51136 H1 TIP3 8957 -20.169 -31.422 -51.756 1.00 0.00 TIP3 H +ATOM 51137 H2 TIP3 8957 -20.991 -31.576 -53.032 1.00 0.00 TIP3 H +ATOM 51138 OH2 TIP3 8958 -13.359 -31.382 -50.441 1.00 0.00 TIP3 O +ATOM 51139 H1 TIP3 8958 -13.697 -31.727 -51.285 1.00 0.00 TIP3 H +ATOM 51140 H2 TIP3 8958 -12.438 -31.706 -50.436 1.00 0.00 TIP3 H +ATOM 51141 OH2 TIP3 8959 -8.656 -26.016 -52.505 1.00 0.00 TIP3 O +ATOM 51142 H1 TIP3 8959 -9.609 -25.896 -52.641 1.00 0.00 TIP3 H +ATOM 51143 H2 TIP3 8959 -8.658 -25.772 -51.546 1.00 0.00 TIP3 H +ATOM 51144 OH2 TIP3 8960 -3.084 -33.895 -63.986 1.00 0.00 TIP3 O +ATOM 51145 H1 TIP3 8960 -3.541 -34.193 -64.805 1.00 0.00 TIP3 H +ATOM 51146 H2 TIP3 8960 -2.920 -32.964 -64.252 1.00 0.00 TIP3 H +ATOM 51147 OH2 TIP3 8961 -3.004 -27.989 -51.279 1.00 0.00 TIP3 O +ATOM 51148 H1 TIP3 8961 -3.914 -27.816 -51.615 1.00 0.00 TIP3 H +ATOM 51149 H2 TIP3 8961 -2.459 -28.079 -52.092 1.00 0.00 TIP3 H +ATOM 51150 OH2 TIP3 8962 -4.757 -25.027 -63.572 1.00 0.00 TIP3 O +ATOM 51151 H1 TIP3 8962 -5.093 -25.921 -63.411 1.00 0.00 TIP3 H +ATOM 51152 H2 TIP3 8962 -4.382 -25.156 -64.490 1.00 0.00 TIP3 H +ATOM 51153 OH2 TIP3 8963 -7.495 -30.299 -56.534 1.00 0.00 TIP3 O +ATOM 51154 H1 TIP3 8963 -8.439 -30.459 -56.731 1.00 0.00 TIP3 H +ATOM 51155 H2 TIP3 8963 -7.087 -31.012 -57.078 1.00 0.00 TIP3 H +ATOM 51156 OH2 TIP3 8964 -14.997 -25.897 -60.457 1.00 0.00 TIP3 O +ATOM 51157 H1 TIP3 8964 -14.504 -25.097 -60.707 1.00 0.00 TIP3 H +ATOM 51158 H2 TIP3 8964 -15.866 -25.682 -60.820 1.00 0.00 TIP3 H +ATOM 51159 OH2 TIP3 8965 -19.211 -30.969 -66.020 1.00 0.00 TIP3 O +ATOM 51160 H1 TIP3 8965 -18.606 -30.426 -65.489 1.00 0.00 TIP3 H +ATOM 51161 H2 TIP3 8965 -20.072 -30.806 -65.596 1.00 0.00 TIP3 H +ATOM 51162 OH2 TIP3 8966 -13.600 -28.236 -61.029 1.00 0.00 TIP3 O +ATOM 51163 H1 TIP3 8966 -13.919 -27.324 -60.885 1.00 0.00 TIP3 H +ATOM 51164 H2 TIP3 8966 -14.255 -28.747 -60.519 1.00 0.00 TIP3 H +ATOM 51165 OH2 TIP3 8967 -13.167 -24.126 -54.447 1.00 0.00 TIP3 O +ATOM 51166 H1 TIP3 8967 -12.984 -23.181 -54.601 1.00 0.00 TIP3 H +ATOM 51167 H2 TIP3 8967 -12.615 -24.379 -53.677 1.00 0.00 TIP3 H +ATOM 51168 OH2 TIP3 8968 -14.887 -23.329 -61.476 1.00 0.00 TIP3 O +ATOM 51169 H1 TIP3 8968 -15.828 -23.146 -61.262 1.00 0.00 TIP3 H +ATOM 51170 H2 TIP3 8968 -14.500 -22.494 -61.125 1.00 0.00 TIP3 H +ATOM 51171 OH2 TIP3 8969 -9.549 -28.050 -54.933 1.00 0.00 TIP3 O +ATOM 51172 H1 TIP3 8969 -9.931 -28.230 -54.034 1.00 0.00 TIP3 H +ATOM 51173 H2 TIP3 8969 -9.062 -28.874 -55.088 1.00 0.00 TIP3 H +ATOM 51174 OH2 TIP3 8970 -7.382 -27.024 -65.817 1.00 0.00 TIP3 O +ATOM 51175 H1 TIP3 8970 -7.022 -27.472 -65.017 1.00 0.00 TIP3 H +ATOM 51176 H2 TIP3 8970 -8.319 -27.189 -65.673 1.00 0.00 TIP3 H +ATOM 51177 OH2 TIP3 8971 -6.822 -23.409 -52.414 1.00 0.00 TIP3 O +ATOM 51178 H1 TIP3 8971 -7.462 -23.980 -52.872 1.00 0.00 TIP3 H +ATOM 51179 H2 TIP3 8971 -6.571 -22.801 -53.143 1.00 0.00 TIP3 H +ATOM 51180 OH2 TIP3 8972 -2.775 -22.543 -65.485 1.00 0.00 TIP3 O +ATOM 51181 H1 TIP3 8972 -2.076 -21.908 -65.719 1.00 0.00 TIP3 H +ATOM 51182 H2 TIP3 8972 -3.521 -21.942 -65.282 1.00 0.00 TIP3 H +ATOM 51183 OH2 TIP3 8973 -18.667 -36.265 -53.059 1.00 0.00 TIP3 O +ATOM 51184 H1 TIP3 8973 -19.558 -35.899 -53.024 1.00 0.00 TIP3 H +ATOM 51185 H2 TIP3 8973 -18.795 -37.088 -52.560 1.00 0.00 TIP3 H +ATOM 51186 OH2 TIP3 8974 -6.516 -28.386 -63.598 1.00 0.00 TIP3 O +ATOM 51187 H1 TIP3 8974 -6.677 -29.137 -62.999 1.00 0.00 TIP3 H +ATOM 51188 H2 TIP3 8974 -5.568 -28.293 -63.403 1.00 0.00 TIP3 H +ATOM 51189 OH2 TIP3 8975 -19.097 -24.460 -54.658 1.00 0.00 TIP3 O +ATOM 51190 H1 TIP3 8975 -18.786 -25.379 -54.610 1.00 0.00 TIP3 H +ATOM 51191 H2 TIP3 8975 -18.840 -24.132 -53.794 1.00 0.00 TIP3 H +ATOM 51192 OH2 TIP3 8976 -13.313 -25.868 64.818 1.00 0.00 TIP3 O +ATOM 51193 H1 TIP3 8976 -12.767 -26.573 64.431 1.00 0.00 TIP3 H +ATOM 51194 H2 TIP3 8976 -13.558 -26.228 65.697 1.00 0.00 TIP3 H +ATOM 51195 OH2 TIP3 8977 -14.339 -26.403 -64.892 1.00 0.00 TIP3 O +ATOM 51196 H1 TIP3 8977 -14.075 -26.915 -64.117 1.00 0.00 TIP3 H +ATOM 51197 H2 TIP3 8977 -14.259 -25.472 -64.582 1.00 0.00 TIP3 H +ATOM 51198 OH2 TIP3 8978 -17.836 -29.142 -64.405 1.00 0.00 TIP3 O +ATOM 51199 H1 TIP3 8978 -18.553 -28.691 -63.918 1.00 0.00 TIP3 H +ATOM 51200 H2 TIP3 8978 -17.293 -28.389 -64.704 1.00 0.00 TIP3 H +ATOM 51201 OH2 TIP3 8979 -10.125 -36.400 -53.954 1.00 0.00 TIP3 O +ATOM 51202 H1 TIP3 8979 -9.236 -36.408 -53.568 1.00 0.00 TIP3 H +ATOM 51203 H2 TIP3 8979 -10.331 -37.365 -53.916 1.00 0.00 TIP3 H +ATOM 51204 OH2 TIP3 8980 -9.114 -36.990 -62.931 1.00 0.00 TIP3 O +ATOM 51205 H1 TIP3 8980 -9.026 -36.483 -63.769 1.00 0.00 TIP3 H +ATOM 51206 H2 TIP3 8980 -8.650 -36.378 -62.331 1.00 0.00 TIP3 H +ATOM 51207 OH2 TIP3 8981 -11.500 -24.725 -64.097 1.00 0.00 TIP3 O +ATOM 51208 H1 TIP3 8981 -12.358 -24.258 -64.043 1.00 0.00 TIP3 H +ATOM 51209 H2 TIP3 8981 -11.104 -24.259 -64.849 1.00 0.00 TIP3 H +ATOM 51210 OH2 TIP3 8982 -11.980 -35.186 -62.174 1.00 0.00 TIP3 O +ATOM 51211 H1 TIP3 8982 -11.269 -34.515 -62.189 1.00 0.00 TIP3 H +ATOM 51212 H2 TIP3 8982 -12.275 -35.209 -61.246 1.00 0.00 TIP3 H +ATOM 51213 OH2 TIP3 8983 -11.150 -33.887 -53.036 1.00 0.00 TIP3 O +ATOM 51214 H1 TIP3 8983 -11.273 -33.487 -52.136 1.00 0.00 TIP3 H +ATOM 51215 H2 TIP3 8983 -10.604 -34.677 -52.903 1.00 0.00 TIP3 H +ATOM 51216 OH2 TIP3 8984 -11.179 -37.881 -61.396 1.00 0.00 TIP3 O +ATOM 51217 H1 TIP3 8984 -11.505 -37.160 -60.832 1.00 0.00 TIP3 H +ATOM 51218 H2 TIP3 8984 -10.435 -37.435 -61.879 1.00 0.00 TIP3 H +ATOM 51219 OH2 TIP3 8985 -14.136 -23.723 -64.137 1.00 0.00 TIP3 O +ATOM 51220 H1 TIP3 8985 -13.957 -22.912 -64.667 1.00 0.00 TIP3 H +ATOM 51221 H2 TIP3 8985 -14.443 -23.346 -63.286 1.00 0.00 TIP3 H +ATOM 51222 OH2 TIP3 8986 -15.542 -36.987 -64.573 1.00 0.00 TIP3 O +ATOM 51223 H1 TIP3 8986 -15.602 -36.092 -64.191 1.00 0.00 TIP3 H +ATOM 51224 H2 TIP3 8986 -14.591 -37.155 -64.391 1.00 0.00 TIP3 H +ATOM 51225 OH2 TIP3 8987 -5.348 -36.166 -52.121 1.00 0.00 TIP3 O +ATOM 51226 H1 TIP3 8987 -6.253 -35.967 -52.440 1.00 0.00 TIP3 H +ATOM 51227 H2 TIP3 8987 -4.940 -36.366 -52.992 1.00 0.00 TIP3 H +ATOM 51228 OH2 TIP3 8988 -6.665 -32.444 -58.082 1.00 0.00 TIP3 O +ATOM 51229 H1 TIP3 8988 -7.466 -32.887 -58.432 1.00 0.00 TIP3 H +ATOM 51230 H2 TIP3 8988 -6.158 -33.161 -57.660 1.00 0.00 TIP3 H +ATOM 51231 OH2 TIP3 8989 -17.245 -26.515 -65.490 1.00 0.00 TIP3 O +ATOM 51232 H1 TIP3 8989 -16.537 -25.914 -65.232 1.00 0.00 TIP3 H +ATOM 51233 H2 TIP3 8989 -16.789 -27.021 -66.201 1.00 0.00 TIP3 H +ATOM 51234 OH2 TIP3 8990 -19.124 -33.723 66.277 1.00 0.00 TIP3 O +ATOM 51235 H1 TIP3 8990 -18.843 -32.829 66.013 1.00 0.00 TIP3 H +ATOM 51236 H2 TIP3 8990 -19.737 -33.915 65.557 1.00 0.00 TIP3 H +ATOM 51237 OH2 TIP3 8991 -5.640 -23.139 -56.565 1.00 0.00 TIP3 O +ATOM 51238 H1 TIP3 8991 -5.686 -22.384 -57.193 1.00 0.00 TIP3 H +ATOM 51239 H2 TIP3 8991 -4.690 -23.092 -56.301 1.00 0.00 TIP3 H +ATOM 51240 OH2 TIP3 8992 -18.088 -38.965 -57.680 1.00 0.00 TIP3 O +ATOM 51241 H1 TIP3 8992 -18.262 -38.996 -58.658 1.00 0.00 TIP3 H +ATOM 51242 H2 TIP3 8992 -18.538 -39.772 -57.449 1.00 0.00 TIP3 H +ATOM 51243 OH2 TIP3 8993 -19.156 -25.187 -61.539 1.00 0.00 TIP3 O +ATOM 51244 H1 TIP3 8993 -19.988 -24.717 -61.606 1.00 0.00 TIP3 H +ATOM 51245 H2 TIP3 8993 -18.670 -24.754 -62.252 1.00 0.00 TIP3 H +ATOM 51246 OH2 TIP3 8994 -19.978 -22.469 -50.239 1.00 0.00 TIP3 O +ATOM 51247 H1 TIP3 8994 -19.362 -22.698 -49.510 1.00 0.00 TIP3 H +ATOM 51248 H2 TIP3 8994 -20.376 -23.348 -50.431 1.00 0.00 TIP3 H +ATOM 51249 OH2 TIP3 8995 -15.458 -23.795 -48.626 1.00 0.00 TIP3 O +ATOM 51250 H1 TIP3 8995 -14.535 -23.911 -48.321 1.00 0.00 TIP3 H +ATOM 51251 H2 TIP3 8995 -15.290 -23.857 -49.587 1.00 0.00 TIP3 H +ATOM 51252 OH2 TIP3 8996 -11.598 -24.008 65.556 1.00 0.00 TIP3 O +ATOM 51253 H1 TIP3 8996 -12.310 -24.641 65.299 1.00 0.00 TIP3 H +ATOM 51254 H2 TIP3 8996 -10.852 -24.551 65.305 1.00 0.00 TIP3 H +ATOM 51255 OH2 TIP3 8997 -8.724 -25.261 -49.948 1.00 0.00 TIP3 O +ATOM 51256 H1 TIP3 8997 -9.120 -26.070 -49.554 1.00 0.00 TIP3 H +ATOM 51257 H2 TIP3 8997 -8.049 -25.042 -49.277 1.00 0.00 TIP3 H +ATOM 51258 OH2 TIP3 8998 -6.557 -24.312 65.474 1.00 0.00 TIP3 O +ATOM 51259 H1 TIP3 8998 -6.294 -25.196 65.786 1.00 0.00 TIP3 H +ATOM 51260 H2 TIP3 8998 -5.917 -24.165 64.781 1.00 0.00 TIP3 H +ATOM 51261 OH2 TIP3 8999 -20.114 -28.732 -49.210 1.00 0.00 TIP3 O +ATOM 51262 H1 TIP3 8999 -19.937 -29.657 -49.489 1.00 0.00 TIP3 H +ATOM 51263 H2 TIP3 8999 -20.796 -28.482 -49.863 1.00 0.00 TIP3 H +ATOM 51264 OH2 TIP3 9000 -15.824 -28.361 65.217 1.00 0.00 TIP3 O +ATOM 51265 H1 TIP3 9000 -15.783 -29.267 65.558 1.00 0.00 TIP3 H +ATOM 51266 H2 TIP3 9000 -15.474 -28.470 64.314 1.00 0.00 TIP3 H +ATOM 51267 OH2 TIP3 9001 -13.308 -28.725 -49.886 1.00 0.00 TIP3 O +ATOM 51268 H1 TIP3 9001 -13.695 -28.404 -50.724 1.00 0.00 TIP3 H +ATOM 51269 H2 TIP3 9001 -13.323 -29.710 -49.990 1.00 0.00 TIP3 H +ATOM 51270 OH2 TIP3 9002 -10.925 -27.359 65.090 1.00 0.00 TIP3 O +ATOM 51271 H1 TIP3 9002 -10.659 -27.263 66.027 1.00 0.00 TIP3 H +ATOM 51272 H2 TIP3 9002 -10.541 -28.222 64.870 1.00 0.00 TIP3 H +ATOM 51273 OH2 TIP3 9003 -7.661 -28.884 -52.531 1.00 0.00 TIP3 O +ATOM 51274 H1 TIP3 9003 -6.855 -28.330 -52.444 1.00 0.00 TIP3 H +ATOM 51275 H2 TIP3 9003 -8.342 -28.194 -52.434 1.00 0.00 TIP3 H +ATOM 51276 OH2 TIP3 9004 -19.714 -31.503 -49.538 1.00 0.00 TIP3 O +ATOM 51277 H1 TIP3 9004 -18.964 -31.955 -49.996 1.00 0.00 TIP3 H +ATOM 51278 H2 TIP3 9004 -19.389 -31.453 -48.625 1.00 0.00 TIP3 H +ATOM 51279 OH2 TIP3 9005 -14.443 -30.361 -64.783 1.00 0.00 TIP3 O +ATOM 51280 H1 TIP3 9005 -15.013 -30.898 -64.207 1.00 0.00 TIP3 H +ATOM 51281 H2 TIP3 9005 -14.150 -31.039 -65.443 1.00 0.00 TIP3 H +ATOM 51282 OH2 TIP3 9006 -14.921 -32.655 -52.632 1.00 0.00 TIP3 O +ATOM 51283 H1 TIP3 9006 -15.644 -32.146 -52.182 1.00 0.00 TIP3 H +ATOM 51284 H2 TIP3 9006 -14.773 -32.101 -53.415 1.00 0.00 TIP3 H +ATOM 51285 OH2 TIP3 9007 -13.369 -32.077 65.642 1.00 0.00 TIP3 O +ATOM 51286 H1 TIP3 9007 -13.620 -32.309 64.732 1.00 0.00 TIP3 H +ATOM 51287 H2 TIP3 9007 -12.388 -32.108 65.694 1.00 0.00 TIP3 H +ATOM 51288 OH2 TIP3 9008 -10.136 -30.052 -49.202 1.00 0.00 TIP3 O +ATOM 51289 H1 TIP3 9008 -9.175 -29.994 -49.250 1.00 0.00 TIP3 H +ATOM 51290 H2 TIP3 9008 -10.305 -30.782 -48.588 1.00 0.00 TIP3 H +ATOM 51291 OH2 TIP3 9009 -4.421 -29.628 65.348 1.00 0.00 TIP3 O +ATOM 51292 H1 TIP3 9009 -4.399 -29.987 64.453 1.00 0.00 TIP3 H +ATOM 51293 H2 TIP3 9009 -4.066 -28.723 65.153 1.00 0.00 TIP3 H +ATOM 51294 OH2 TIP3 9010 -14.612 -35.091 -51.594 1.00 0.00 TIP3 O +ATOM 51295 H1 TIP3 9010 -14.969 -35.835 -52.094 1.00 0.00 TIP3 H +ATOM 51296 H2 TIP3 9010 -15.021 -34.278 -51.984 1.00 0.00 TIP3 H +ATOM 51297 OH2 TIP3 9011 -14.659 -37.018 -54.010 1.00 0.00 TIP3 O +ATOM 51298 H1 TIP3 9011 -14.287 -36.691 -54.843 1.00 0.00 TIP3 H +ATOM 51299 H2 TIP3 9011 -15.621 -37.061 -54.260 1.00 0.00 TIP3 H +ATOM 51300 OH2 TIP3 9012 -12.834 -31.313 -53.697 1.00 0.00 TIP3 O +ATOM 51301 H1 TIP3 9012 -12.074 -31.357 -54.276 1.00 0.00 TIP3 H +ATOM 51302 H2 TIP3 9012 -13.282 -30.492 -53.977 1.00 0.00 TIP3 H +ATOM 51303 OH2 TIP3 9013 -8.451 -33.571 -48.865 1.00 0.00 TIP3 O +ATOM 51304 H1 TIP3 9013 -8.383 -34.455 -48.476 1.00 0.00 TIP3 H +ATOM 51305 H2 TIP3 9013 -7.683 -33.072 -48.521 1.00 0.00 TIP3 H +ATOM 51306 OH2 TIP3 9014 -7.101 -30.739 -50.467 1.00 0.00 TIP3 O +ATOM 51307 H1 TIP3 9014 -7.410 -30.058 -51.100 1.00 0.00 TIP3 H +ATOM 51308 H2 TIP3 9014 -6.145 -30.726 -50.679 1.00 0.00 TIP3 H +ATOM 51309 OH2 TIP3 9015 -16.241 -34.274 -49.330 1.00 0.00 TIP3 O +ATOM 51310 H1 TIP3 9015 -17.138 -34.438 -49.685 1.00 0.00 TIP3 H +ATOM 51311 H2 TIP3 9015 -15.731 -34.254 -50.145 1.00 0.00 TIP3 H +ATOM 51312 OH2 TIP3 9016 -13.565 -39.320 -53.453 1.00 0.00 TIP3 O +ATOM 51313 H1 TIP3 9016 -13.888 -38.409 -53.612 1.00 0.00 TIP3 H +ATOM 51314 H2 TIP3 9016 -14.323 -39.785 -53.826 1.00 0.00 TIP3 H +ATOM 51315 OH2 TIP3 9017 -12.365 -35.051 -49.873 1.00 0.00 TIP3 O +ATOM 51316 H1 TIP3 9017 -12.686 -35.303 -48.981 1.00 0.00 TIP3 H +ATOM 51317 H2 TIP3 9017 -13.197 -35.204 -50.356 1.00 0.00 TIP3 H +ATOM 51318 OH2 TIP3 9018 -9.632 -35.896 -50.776 1.00 0.00 TIP3 O +ATOM 51319 H1 TIP3 9018 -10.597 -35.803 -50.633 1.00 0.00 TIP3 H +ATOM 51320 H2 TIP3 9018 -9.415 -36.571 -50.102 1.00 0.00 TIP3 H +ATOM 51321 OH2 TIP3 9019 -8.008 -37.063 -48.890 1.00 0.00 TIP3 O +ATOM 51322 H1 TIP3 9019 -8.040 -38.051 -48.944 1.00 0.00 TIP3 H +ATOM 51323 H2 TIP3 9019 -8.327 -36.942 -47.971 1.00 0.00 TIP3 H +ATOM 51324 OH2 TIP3 9020 -18.362 -36.070 -49.772 1.00 0.00 TIP3 O +ATOM 51325 H1 TIP3 9020 -17.957 -36.762 -50.313 1.00 0.00 TIP3 H +ATOM 51326 H2 TIP3 9020 -18.324 -36.437 -48.860 1.00 0.00 TIP3 H +ATOM 51327 OH2 TIP3 9021 -13.499 40.158 -50.787 1.00 0.00 TIP3 O +ATOM 51328 H1 TIP3 9021 -12.741 39.573 -50.746 1.00 0.00 TIP3 H +ATOM 51329 H2 TIP3 9021 -13.544 40.366 -51.742 1.00 0.00 TIP3 H +ATOM 51330 OH2 TIP3 9022 -12.806 -38.045 -49.051 1.00 0.00 TIP3 O +ATOM 51331 H1 TIP3 9022 -13.146 -38.868 -49.459 1.00 0.00 TIP3 H +ATOM 51332 H2 TIP3 9022 -13.622 -37.728 -48.631 1.00 0.00 TIP3 H +ATOM 51333 OH2 TIP3 9023 -13.507 -21.466 -65.382 1.00 0.00 TIP3 O +ATOM 51334 H1 TIP3 9023 -12.525 -21.512 -65.284 1.00 0.00 TIP3 H +ATOM 51335 H2 TIP3 9023 -13.565 -20.740 -65.984 1.00 0.00 TIP3 H +ATOM 51336 OH2 TIP3 9024 -20.024 -26.913 66.255 1.00 0.00 TIP3 O +ATOM 51337 H1 TIP3 9024 -19.075 -26.745 66.421 1.00 0.00 TIP3 H +ATOM 51338 H2 TIP3 9024 -19.924 -27.390 65.423 1.00 0.00 TIP3 H +ATOM 51339 OH2 TIP3 9025 -21.277 -21.474 -61.031 1.00 0.00 TIP3 O +ATOM 51340 H1 TIP3 9025 -21.877 -21.969 -61.614 1.00 0.00 TIP3 H +ATOM 51341 H2 TIP3 9025 -20.952 -22.117 -60.372 1.00 0.00 TIP3 H +ATOM 51342 OH2 TIP3 9026 -20.443 -23.377 -59.207 1.00 0.00 TIP3 O +ATOM 51343 H1 TIP3 9026 -20.726 -24.254 -58.914 1.00 0.00 TIP3 H +ATOM 51344 H2 TIP3 9026 -20.283 -22.972 -58.320 1.00 0.00 TIP3 H +ATOM 51345 OH2 TIP3 9027 -2.914 -22.493 -56.318 1.00 0.00 TIP3 O +ATOM 51346 H1 TIP3 9027 -2.850 -22.434 -55.348 1.00 0.00 TIP3 H +ATOM 51347 H2 TIP3 9027 -2.158 -21.946 -56.564 1.00 0.00 TIP3 H +ATOM 51348 OH2 TIP3 9028 -3.253 -22.968 -53.345 1.00 0.00 TIP3 O +ATOM 51349 H1 TIP3 9028 -3.751 -23.714 -53.729 1.00 0.00 TIP3 H +ATOM 51350 H2 TIP3 9028 -2.843 -23.421 -52.588 1.00 0.00 TIP3 H +ATOM 51351 OH2 TIP3 9029 -4.926 -27.210 -48.672 1.00 0.00 TIP3 O +ATOM 51352 H1 TIP3 9029 -5.816 -27.218 -48.270 1.00 0.00 TIP3 H +ATOM 51353 H2 TIP3 9029 -4.507 -26.427 -48.265 1.00 0.00 TIP3 H +ATOM 51354 OH2 TIP3 9030 -3.441 -28.993 -63.343 1.00 0.00 TIP3 O +ATOM 51355 H1 TIP3 9030 -2.649 -28.526 -63.039 1.00 0.00 TIP3 H +ATOM 51356 H2 TIP3 9030 -3.685 -29.494 -62.528 1.00 0.00 TIP3 H +ATOM 51357 OH2 TIP3 9031 -3.017 -30.997 -61.370 1.00 0.00 TIP3 O +ATOM 51358 H1 TIP3 9031 -3.937 -31.192 -61.060 1.00 0.00 TIP3 H +ATOM 51359 H2 TIP3 9031 -2.619 -30.652 -60.563 1.00 0.00 TIP3 H +ATOM 51360 OH2 TIP3 9032 -3.511 -28.133 -56.385 1.00 0.00 TIP3 O +ATOM 51361 H1 TIP3 9032 -2.706 -28.572 -56.751 1.00 0.00 TIP3 H +ATOM 51362 H2 TIP3 9032 -3.244 -27.200 -56.514 1.00 0.00 TIP3 H +ATOM 51363 OH2 TIP3 9033 -4.854 -25.239 -54.082 1.00 0.00 TIP3 O +ATOM 51364 H1 TIP3 9033 -5.506 -24.852 -53.477 1.00 0.00 TIP3 H +ATOM 51365 H2 TIP3 9033 -5.419 -25.509 -54.827 1.00 0.00 TIP3 H +ATOM 51366 OH2 TIP3 9034 -2.859 -30.980 -65.049 1.00 0.00 TIP3 O +ATOM 51367 H1 TIP3 9034 -3.568 -30.585 -65.587 1.00 0.00 TIP3 H +ATOM 51368 H2 TIP3 9034 -2.947 -30.345 -64.296 1.00 0.00 TIP3 H +ATOM 51369 OH2 TIP3 9035 -4.374 -33.954 65.901 1.00 0.00 TIP3 O +ATOM 51370 H1 TIP3 9035 -4.321 -33.247 65.242 1.00 0.00 TIP3 H +ATOM 51371 H2 TIP3 9035 -4.678 -34.730 65.379 1.00 0.00 TIP3 H +ATOM 51372 OH2 TIP3 9036 -5.200 -32.591 -60.729 1.00 0.00 TIP3 O +ATOM 51373 H1 TIP3 9036 -5.653 -33.419 -60.856 1.00 0.00 TIP3 H +ATOM 51374 H2 TIP3 9036 -5.680 -32.131 -60.022 1.00 0.00 TIP3 H +ATOM 51375 OH2 TIP3 9037 -20.341 -30.258 -56.676 1.00 0.00 TIP3 O +ATOM 51376 H1 TIP3 9037 -20.196 -30.359 -57.644 1.00 0.00 TIP3 H +ATOM 51377 H2 TIP3 9037 -19.446 -30.473 -56.339 1.00 0.00 TIP3 H +ATOM 51378 OH2 TIP3 9038 -4.493 -30.414 -51.064 1.00 0.00 TIP3 O +ATOM 51379 H1 TIP3 9038 -3.859 -31.150 -50.952 1.00 0.00 TIP3 H +ATOM 51380 H2 TIP3 9038 -3.900 -29.634 -51.069 1.00 0.00 TIP3 H +ATOM 51381 OH2 TIP3 9039 -2.886 -32.487 -50.401 1.00 0.00 TIP3 O +ATOM 51382 H1 TIP3 9039 -3.775 -32.844 -50.576 1.00 0.00 TIP3 H +ATOM 51383 H2 TIP3 9039 -2.318 -33.282 -50.440 1.00 0.00 TIP3 H +ATOM 51384 OH2 TIP3 9040 -5.349 -36.253 65.180 1.00 0.00 TIP3 O +ATOM 51385 H1 TIP3 9040 -4.657 -36.780 65.629 1.00 0.00 TIP3 H +ATOM 51386 H2 TIP3 9040 -6.090 -36.860 65.113 1.00 0.00 TIP3 H +ATOM 51387 OH2 TIP3 9041 -5.733 -34.779 -62.348 1.00 0.00 TIP3 O +ATOM 51388 H1 TIP3 9041 -5.421 -35.707 -62.260 1.00 0.00 TIP3 H +ATOM 51389 H2 TIP3 9041 -4.928 -34.346 -62.692 1.00 0.00 TIP3 H +ATOM 51390 OH2 TIP3 9042 -5.022 -34.264 -56.883 1.00 0.00 TIP3 O +ATOM 51391 H1 TIP3 9042 -4.088 -33.934 -56.817 1.00 0.00 TIP3 H +ATOM 51392 H2 TIP3 9042 -5.273 -34.131 -55.947 1.00 0.00 TIP3 H +ATOM 51393 OH2 TIP3 9043 -5.063 -33.473 -54.134 1.00 0.00 TIP3 O +ATOM 51394 H1 TIP3 9043 -5.935 -33.174 -53.805 1.00 0.00 TIP3 H +ATOM 51395 H2 TIP3 9043 -4.561 -32.637 -54.293 1.00 0.00 TIP3 H +ATOM 51396 OH2 TIP3 9044 -20.670 -35.034 -50.624 1.00 0.00 TIP3 O +ATOM 51397 H1 TIP3 9044 -19.758 -35.264 -50.337 1.00 0.00 TIP3 H +ATOM 51398 H2 TIP3 9044 -21.155 -35.815 -50.305 1.00 0.00 TIP3 H +ATOM 51399 OH2 TIP3 9045 -2.503 -39.460 -48.658 1.00 0.00 TIP3 O +ATOM 51400 H1 TIP3 9045 -2.513 -40.165 -49.317 1.00 0.00 TIP3 H +ATOM 51401 H2 TIP3 9045 -2.586 -38.699 -49.258 1.00 0.00 TIP3 H +ATOM 51402 OH2 TIP3 9046 -5.058 -37.426 -62.250 1.00 0.00 TIP3 O +ATOM 51403 H1 TIP3 9046 -4.790 -37.930 -61.456 1.00 0.00 TIP3 H +ATOM 51404 H2 TIP3 9046 -5.643 -38.079 -62.692 1.00 0.00 TIP3 H +ATOM 51405 OH2 TIP3 9047 -19.558 -36.670 -57.698 1.00 0.00 TIP3 O +ATOM 51406 H1 TIP3 9047 -19.124 -37.494 -57.403 1.00 0.00 TIP3 H +ATOM 51407 H2 TIP3 9047 -18.955 -35.990 -57.356 1.00 0.00 TIP3 H +ATOM 51408 OH2 TIP3 9048 -21.261 -33.683 -56.663 1.00 0.00 TIP3 O +ATOM 51409 H1 TIP3 9048 -20.697 -33.934 -57.420 1.00 0.00 TIP3 H +ATOM 51410 H2 TIP3 9048 -20.769 -32.896 -56.388 1.00 0.00 TIP3 H +ATOM 51411 OH2 TIP3 9049 -3.185 -37.447 -50.402 1.00 0.00 TIP3 O +ATOM 51412 H1 TIP3 9049 -4.100 -37.115 -50.408 1.00 0.00 TIP3 H +ATOM 51413 H2 TIP3 9049 -3.207 -37.877 -51.275 1.00 0.00 TIP3 H +ATOM 51414 OH2 TIP3 9050 -3.202 -37.493 -65.832 1.00 0.00 TIP3 O +ATOM 51415 H1 TIP3 9050 -2.721 -38.132 -66.381 1.00 0.00 TIP3 H +ATOM 51416 H2 TIP3 9050 -2.515 -36.810 -65.683 1.00 0.00 TIP3 H +ATOM 51417 OH2 TIP3 9051 -20.955 -37.382 -62.468 1.00 0.00 TIP3 O +ATOM 51418 H1 TIP3 9051 -21.877 -37.224 -62.723 1.00 0.00 TIP3 H +ATOM 51419 H2 TIP3 9051 -20.470 -36.980 -63.219 1.00 0.00 TIP3 H +ATOM 51420 OH2 TIP3 9052 -6.178 -22.545 -60.626 1.00 0.00 TIP3 O +ATOM 51421 H1 TIP3 9052 -5.628 -22.591 -61.421 1.00 0.00 TIP3 H +ATOM 51422 H2 TIP3 9052 -5.815 -21.837 -60.046 1.00 0.00 TIP3 H +ATOM 51423 OH2 TIP3 9053 -20.723 -38.392 -54.409 1.00 0.00 TIP3 O +ATOM 51424 H1 TIP3 9053 -21.257 -38.703 -53.681 1.00 0.00 TIP3 H +ATOM 51425 H2 TIP3 9053 -21.378 -37.944 -54.986 1.00 0.00 TIP3 H +ATOM 51426 OH2 TIP3 9054 -18.697 -25.628 -50.151 1.00 0.00 TIP3 O +ATOM 51427 H1 TIP3 9054 -19.536 -25.407 -50.606 1.00 0.00 TIP3 H +ATOM 51428 H2 TIP3 9054 -18.952 -25.671 -49.227 1.00 0.00 TIP3 H +ATOM 51429 OH2 TIP3 9055 -15.871 -24.511 -53.839 1.00 0.00 TIP3 O +ATOM 51430 H1 TIP3 9055 -16.179 -23.627 -54.118 1.00 0.00 TIP3 H +ATOM 51431 H2 TIP3 9055 -14.938 -24.468 -54.129 1.00 0.00 TIP3 H +ATOM 51432 OH2 TIP3 9056 -11.301 -23.329 -51.201 1.00 0.00 TIP3 O +ATOM 51433 H1 TIP3 9056 -11.567 -23.354 -50.240 1.00 0.00 TIP3 H +ATOM 51434 H2 TIP3 9056 -10.515 -22.769 -51.179 1.00 0.00 TIP3 H +ATOM 51435 OH2 TIP3 9057 -9.108 -21.723 -51.715 1.00 0.00 TIP3 O +ATOM 51436 H1 TIP3 9057 -8.464 -22.432 -51.887 1.00 0.00 TIP3 H +ATOM 51437 H2 TIP3 9057 -8.894 -21.501 -50.790 1.00 0.00 TIP3 H +ATOM 51438 OH2 TIP3 9058 -4.555 -38.822 -52.373 1.00 0.00 TIP3 O +ATOM 51439 H1 TIP3 9058 -5.270 -38.630 -52.991 1.00 0.00 TIP3 H +ATOM 51440 H2 TIP3 9058 -4.307 -39.731 -52.624 1.00 0.00 TIP3 H +ATOM 51441 OH2 TIP3 9059 -18.370 -21.238 -53.816 1.00 0.00 TIP3 O +ATOM 51442 H1 TIP3 9059 -19.102 -20.841 -54.324 1.00 0.00 TIP3 H +ATOM 51443 H2 TIP3 9059 -18.754 -21.554 -52.997 1.00 0.00 TIP3 H +ATOM 51444 OH2 TIP3 9060 -15.938 -21.868 -54.717 1.00 0.00 TIP3 O +ATOM 51445 H1 TIP3 9060 -16.819 -21.601 -54.387 1.00 0.00 TIP3 H +ATOM 51446 H2 TIP3 9060 -15.905 -21.245 -55.496 1.00 0.00 TIP3 H +ATOM 51447 OH2 TIP3 9061 -10.998 -21.621 -55.662 1.00 0.00 TIP3 O +ATOM 51448 H1 TIP3 9061 -11.698 -21.214 -56.241 1.00 0.00 TIP3 H +ATOM 51449 H2 TIP3 9061 -11.046 -20.953 -54.934 1.00 0.00 TIP3 H +ATOM 51450 OH2 TIP3 9062 -9.010 -23.069 -54.600 1.00 0.00 TIP3 O +ATOM 51451 H1 TIP3 9062 -9.747 -22.535 -54.950 1.00 0.00 TIP3 H +ATOM 51452 H2 TIP3 9062 -8.352 -22.348 -54.609 1.00 0.00 TIP3 H +ATOM 51453 OH2 TIP3 9063 -6.406 -21.504 -54.385 1.00 0.00 TIP3 O +ATOM 51454 H1 TIP3 9063 -6.371 -20.541 -54.607 1.00 0.00 TIP3 H +ATOM 51455 H2 TIP3 9063 -6.116 -21.860 -55.250 1.00 0.00 TIP3 H +ATOM 51456 OH2 TIP3 9064 -18.662 -22.583 -56.914 1.00 0.00 TIP3 O +ATOM 51457 H1 TIP3 9064 -19.034 -23.151 -56.206 1.00 0.00 TIP3 H +ATOM 51458 H2 TIP3 9064 -17.982 -23.136 -57.331 1.00 0.00 TIP3 H +ATOM 51459 OH2 TIP3 9065 -16.832 -23.973 -58.320 1.00 0.00 TIP3 O +ATOM 51460 H1 TIP3 9065 -16.960 -24.893 -58.027 1.00 0.00 TIP3 H +ATOM 51461 H2 TIP3 9065 -15.997 -23.752 -57.859 1.00 0.00 TIP3 H +ATOM 51462 OH2 TIP3 9066 -14.252 -23.608 -57.472 1.00 0.00 TIP3 O +ATOM 51463 H1 TIP3 9066 -14.170 -24.548 -57.657 1.00 0.00 TIP3 H +ATOM 51464 H2 TIP3 9066 -14.285 -23.530 -56.503 1.00 0.00 TIP3 H +ATOM 51465 OH2 TIP3 9067 -10.788 -37.564 -58.096 1.00 0.00 TIP3 O +ATOM 51466 H1 TIP3 9067 -11.340 -38.249 -57.696 1.00 0.00 TIP3 H +ATOM 51467 H2 TIP3 9067 -10.034 -38.045 -58.500 1.00 0.00 TIP3 H +ATOM 51468 OH2 TIP3 9068 -5.680 -38.945 -57.999 1.00 0.00 TIP3 O +ATOM 51469 H1 TIP3 9068 -5.003 -39.119 -58.697 1.00 0.00 TIP3 H +ATOM 51470 H2 TIP3 9068 -6.465 -39.410 -58.327 1.00 0.00 TIP3 H +ATOM 51471 OH2 TIP3 9069 -3.935 -38.484 -59.966 1.00 0.00 TIP3 O +ATOM 51472 H1 TIP3 9069 -3.381 -39.222 -60.294 1.00 0.00 TIP3 H +ATOM 51473 H2 TIP3 9069 -3.290 -37.761 -59.986 1.00 0.00 TIP3 H +ATOM 51474 OH2 TIP3 9070 -18.498 -39.280 -60.308 1.00 0.00 TIP3 O +ATOM 51475 H1 TIP3 9070 -19.185 -39.348 -60.987 1.00 0.00 TIP3 H +ATOM 51476 H2 TIP3 9070 -17.983 -40.088 -60.462 1.00 0.00 TIP3 H +ATOM 51477 OH2 TIP3 9071 -19.275 -38.617 -64.252 1.00 0.00 TIP3 O +ATOM 51478 H1 TIP3 9071 -19.098 -38.506 -65.221 1.00 0.00 TIP3 H +ATOM 51479 H2 TIP3 9071 -20.236 -38.644 -64.199 1.00 0.00 TIP3 H +ATOM 51480 OH2 TIP3 9072 -14.103 -39.026 -60.665 1.00 0.00 TIP3 O +ATOM 51481 H1 TIP3 9072 -13.200 -38.762 -60.874 1.00 0.00 TIP3 H +ATOM 51482 H2 TIP3 9072 -14.031 -39.487 -59.826 1.00 0.00 TIP3 H +ATOM 51483 OH2 TIP3 9073 -8.605 -39.126 -58.910 1.00 0.00 TIP3 O +ATOM 51484 H1 TIP3 9073 -8.322 -39.039 -59.839 1.00 0.00 TIP3 H +ATOM 51485 H2 TIP3 9073 -8.378 -40.065 -58.766 1.00 0.00 TIP3 H +ATOM 51486 OH2 TIP3 9074 -6.963 -39.202 -63.179 1.00 0.00 TIP3 O +ATOM 51487 H1 TIP3 9074 -7.714 -38.645 -63.463 1.00 0.00 TIP3 H +ATOM 51488 H2 TIP3 9074 -7.291 -40.106 -63.237 1.00 0.00 TIP3 H +ATOM 51489 OH2 TIP3 9075 -19.781 -23.485 -63.653 1.00 0.00 TIP3 O +ATOM 51490 H1 TIP3 9075 -20.386 -23.482 -64.430 1.00 0.00 TIP3 H +ATOM 51491 H2 TIP3 9075 -19.668 -22.523 -63.600 1.00 0.00 TIP3 H +ATOM 51492 OH2 TIP3 9076 -17.912 -37.621 66.111 1.00 0.00 TIP3 O +ATOM 51493 H1 TIP3 9076 -17.272 -37.977 65.495 1.00 0.00 TIP3 H +ATOM 51494 H2 TIP3 9076 -17.287 -37.205 66.730 1.00 0.00 TIP3 H +ATOM 51495 OH2 TIP3 9077 -12.926 -37.314 -63.643 1.00 0.00 TIP3 O +ATOM 51496 H1 TIP3 9077 -12.452 -37.840 -62.985 1.00 0.00 TIP3 H +ATOM 51497 H2 TIP3 9077 -12.724 -36.416 -63.296 1.00 0.00 TIP3 H +ATOM 51498 OH2 TIP3 9078 -10.830 -21.874 -65.366 1.00 0.00 TIP3 O +ATOM 51499 H1 TIP3 9078 -9.866 -21.916 -65.533 1.00 0.00 TIP3 H +ATOM 51500 H2 TIP3 9078 -11.101 -22.634 -65.936 1.00 0.00 TIP3 H +ATOM 51501 OH2 TIP3 9079 -4.157 -22.626 -62.729 1.00 0.00 TIP3 O +ATOM 51502 H1 TIP3 9079 -4.395 -23.413 -63.290 1.00 0.00 TIP3 H +ATOM 51503 H2 TIP3 9079 -4.270 -21.912 -63.402 1.00 0.00 TIP3 H +ATOM 51504 OH2 TIP3 9080 -18.623 -38.673 -51.023 1.00 0.00 TIP3 O +ATOM 51505 H1 TIP3 9080 -18.947 -39.476 -50.572 1.00 0.00 TIP3 H +ATOM 51506 H2 TIP3 9080 -17.710 -38.737 -50.650 1.00 0.00 TIP3 H +ATOM 51507 OH2 TIP3 9081 -16.439 -39.174 -49.620 1.00 0.00 TIP3 O +ATOM 51508 H1 TIP3 9081 -15.518 -39.420 -49.512 1.00 0.00 TIP3 H +ATOM 51509 H2 TIP3 9081 -16.890 -39.871 -49.111 1.00 0.00 TIP3 H +ATOM 51510 OH2 TIP3 9082 -17.982 -22.327 66.053 1.00 0.00 TIP3 O +ATOM 51511 H1 TIP3 9082 -18.251 -22.091 66.939 1.00 0.00 TIP3 H +ATOM 51512 H2 TIP3 9082 -17.130 -22.760 66.112 1.00 0.00 TIP3 H +ATOM 51513 OH2 TIP3 9083 -8.028 40.610 -49.103 1.00 0.00 TIP3 O +ATOM 51514 H1 TIP3 9083 -8.151 39.845 -48.511 1.00 0.00 TIP3 H +ATOM 51515 H2 TIP3 9083 -7.244 40.299 -49.587 1.00 0.00 TIP3 H +ATOM 51516 OH2 TIP3 9084 -4.930 -23.914 -50.569 1.00 0.00 TIP3 O +ATOM 51517 H1 TIP3 9084 -5.753 -24.068 -51.081 1.00 0.00 TIP3 H +ATOM 51518 H2 TIP3 9084 -5.049 -22.983 -50.323 1.00 0.00 TIP3 H +ATOM 51519 OH2 TIP3 9085 9.544 -30.048 -60.588 1.00 0.00 TIP3 O +ATOM 51520 H1 TIP3 9085 9.485 -29.062 -60.626 1.00 0.00 TIP3 H +ATOM 51521 H2 TIP3 9085 8.785 -30.310 -61.128 1.00 0.00 TIP3 H +ATOM 51522 OH2 TIP3 9086 8.366 -30.796 -57.100 1.00 0.00 TIP3 O +ATOM 51523 H1 TIP3 9086 8.371 -31.360 -56.303 1.00 0.00 TIP3 H +ATOM 51524 H2 TIP3 9086 7.979 -31.373 -57.777 1.00 0.00 TIP3 H +ATOM 51525 OH2 TIP3 9087 0.690 -31.137 -55.505 1.00 0.00 TIP3 O +ATOM 51526 H1 TIP3 9087 0.786 -31.839 -54.830 1.00 0.00 TIP3 H +ATOM 51527 H2 TIP3 9087 1.471 -30.599 -55.290 1.00 0.00 TIP3 H +ATOM 51528 OH2 TIP3 9088 12.024 -27.839 -58.774 1.00 0.00 TIP3 O +ATOM 51529 H1 TIP3 9088 11.603 -28.535 -58.261 1.00 0.00 TIP3 H +ATOM 51530 H2 TIP3 9088 12.087 -27.137 -58.095 1.00 0.00 TIP3 H +ATOM 51531 OH2 TIP3 9089 1.634 -26.662 -57.050 1.00 0.00 TIP3 O +ATOM 51532 H1 TIP3 9089 1.354 -27.555 -57.328 1.00 0.00 TIP3 H +ATOM 51533 H2 TIP3 9089 2.594 -26.827 -57.004 1.00 0.00 TIP3 H +ATOM 51534 OH2 TIP3 9090 -1.664 -33.224 -61.525 1.00 0.00 TIP3 O +ATOM 51535 H1 TIP3 9090 -2.090 -32.329 -61.524 1.00 0.00 TIP3 H +ATOM 51536 H2 TIP3 9090 -2.243 -33.662 -62.161 1.00 0.00 TIP3 H +ATOM 51537 OH2 TIP3 9091 -0.952 -30.892 -59.285 1.00 0.00 TIP3 O +ATOM 51538 H1 TIP3 9091 -0.673 -31.747 -58.922 1.00 0.00 TIP3 H +ATOM 51539 H2 TIP3 9091 -0.381 -30.785 -60.059 1.00 0.00 TIP3 H +ATOM 51540 OH2 TIP3 9092 9.147 -22.565 -58.856 1.00 0.00 TIP3 O +ATOM 51541 H1 TIP3 9092 9.798 -23.290 -59.012 1.00 0.00 TIP3 H +ATOM 51542 H2 TIP3 9092 8.879 -22.857 -57.958 1.00 0.00 TIP3 H +ATOM 51543 OH2 TIP3 9093 6.710 -28.512 -56.515 1.00 0.00 TIP3 O +ATOM 51544 H1 TIP3 9093 7.086 -29.030 -57.242 1.00 0.00 TIP3 H +ATOM 51545 H2 TIP3 9093 7.544 -28.277 -56.054 1.00 0.00 TIP3 H +ATOM 51546 OH2 TIP3 9094 15.285 -36.787 -55.928 1.00 0.00 TIP3 O +ATOM 51547 H1 TIP3 9094 15.456 -36.171 -55.173 1.00 0.00 TIP3 H +ATOM 51548 H2 TIP3 9094 15.893 -36.366 -56.564 1.00 0.00 TIP3 H +ATOM 51549 OH2 TIP3 9095 9.305 -34.472 -57.089 1.00 0.00 TIP3 O +ATOM 51550 H1 TIP3 9095 9.876 -34.731 -56.313 1.00 0.00 TIP3 H +ATOM 51551 H2 TIP3 9095 9.894 -33.822 -57.497 1.00 0.00 TIP3 H +ATOM 51552 OH2 TIP3 9096 3.079 -35.857 -59.113 1.00 0.00 TIP3 O +ATOM 51553 H1 TIP3 9096 3.148 -35.022 -59.617 1.00 0.00 TIP3 H +ATOM 51554 H2 TIP3 9096 2.651 -36.455 -59.760 1.00 0.00 TIP3 H +ATOM 51555 OH2 TIP3 9097 10.847 -35.824 -60.701 1.00 0.00 TIP3 O +ATOM 51556 H1 TIP3 9097 11.622 -35.986 -60.143 1.00 0.00 TIP3 H +ATOM 51557 H2 TIP3 9097 11.237 -35.136 -61.265 1.00 0.00 TIP3 H +ATOM 51558 OH2 TIP3 9098 -0.415 -33.458 -58.308 1.00 0.00 TIP3 O +ATOM 51559 H1 TIP3 9098 0.313 -33.933 -57.843 1.00 0.00 TIP3 H +ATOM 51560 H2 TIP3 9098 -0.210 -33.727 -59.222 1.00 0.00 TIP3 H +ATOM 51561 OH2 TIP3 9099 4.729 -31.876 -58.999 1.00 0.00 TIP3 O +ATOM 51562 H1 TIP3 9099 5.449 -32.435 -58.638 1.00 0.00 TIP3 H +ATOM 51563 H2 TIP3 9099 4.281 -32.544 -59.549 1.00 0.00 TIP3 H +ATOM 51564 OH2 TIP3 9100 15.818 -35.378 -53.594 1.00 0.00 TIP3 O +ATOM 51565 H1 TIP3 9100 15.182 -34.634 -53.744 1.00 0.00 TIP3 H +ATOM 51566 H2 TIP3 9100 15.783 -35.422 -52.630 1.00 0.00 TIP3 H +ATOM 51567 OH2 TIP3 9101 2.206 -36.134 -54.808 1.00 0.00 TIP3 O +ATOM 51568 H1 TIP3 9101 1.778 -36.360 -55.654 1.00 0.00 TIP3 H +ATOM 51569 H2 TIP3 9101 1.503 -36.562 -54.260 1.00 0.00 TIP3 H +ATOM 51570 OH2 TIP3 9102 9.164 -27.498 -61.456 1.00 0.00 TIP3 O +ATOM 51571 H1 TIP3 9102 9.005 -27.693 -62.394 1.00 0.00 TIP3 H +ATOM 51572 H2 TIP3 9102 8.936 -26.541 -61.415 1.00 0.00 TIP3 H +ATOM 51573 OH2 TIP3 9103 4.476 -29.306 -54.807 1.00 0.00 TIP3 O +ATOM 51574 H1 TIP3 9103 3.778 -28.671 -54.545 1.00 0.00 TIP3 H +ATOM 51575 H2 TIP3 9103 5.177 -28.708 -55.123 1.00 0.00 TIP3 H +ATOM 51576 OH2 TIP3 9104 13.115 -36.284 -58.764 1.00 0.00 TIP3 O +ATOM 51577 H1 TIP3 9104 13.088 -37.132 -58.290 1.00 0.00 TIP3 H +ATOM 51578 H2 TIP3 9104 13.545 -35.726 -58.079 1.00 0.00 TIP3 H +ATOM 51579 OH2 TIP3 9105 1.463 -34.950 -57.157 1.00 0.00 TIP3 O +ATOM 51580 H1 TIP3 9105 2.140 -34.463 -56.638 1.00 0.00 TIP3 H +ATOM 51581 H2 TIP3 9105 2.030 -35.507 -57.738 1.00 0.00 TIP3 H +ATOM 51582 OH2 TIP3 9106 2.923 -27.292 -53.959 1.00 0.00 TIP3 O +ATOM 51583 H1 TIP3 9106 2.855 -26.380 -54.303 1.00 0.00 TIP3 H +ATOM 51584 H2 TIP3 9106 2.035 -27.385 -53.528 1.00 0.00 TIP3 H +ATOM 51585 OH2 TIP3 9107 -1.015 -27.718 -63.151 1.00 0.00 TIP3 O +ATOM 51586 H1 TIP3 9107 -1.249 -27.384 -64.049 1.00 0.00 TIP3 H +ATOM 51587 H2 TIP3 9107 -0.975 -26.897 -62.646 1.00 0.00 TIP3 H +ATOM 51588 OH2 TIP3 9108 12.692 -26.020 -56.508 1.00 0.00 TIP3 O +ATOM 51589 H1 TIP3 9108 11.736 -25.971 -56.260 1.00 0.00 TIP3 H +ATOM 51590 H2 TIP3 9108 12.860 -25.072 -56.654 1.00 0.00 TIP3 H +ATOM 51591 OH2 TIP3 9109 12.956 -37.758 -54.917 1.00 0.00 TIP3 O +ATOM 51592 H1 TIP3 9109 12.190 -37.173 -55.080 1.00 0.00 TIP3 H +ATOM 51593 H2 TIP3 9109 13.610 -37.377 -55.537 1.00 0.00 TIP3 H +ATOM 51594 OH2 TIP3 9110 5.845 -39.596 -57.739 1.00 0.00 TIP3 O +ATOM 51595 H1 TIP3 9110 5.876 -40.487 -57.381 1.00 0.00 TIP3 H +ATOM 51596 H2 TIP3 9110 5.084 -39.226 -57.237 1.00 0.00 TIP3 H +ATOM 51597 OH2 TIP3 9111 10.912 -24.265 -59.761 1.00 0.00 TIP3 O +ATOM 51598 H1 TIP3 9111 11.249 -24.971 -60.344 1.00 0.00 TIP3 H +ATOM 51599 H2 TIP3 9111 11.317 -23.484 -60.197 1.00 0.00 TIP3 H +ATOM 51600 OH2 TIP3 9112 12.107 -26.288 -61.264 1.00 0.00 TIP3 O +ATOM 51601 H1 TIP3 9112 11.754 -26.915 -61.919 1.00 0.00 TIP3 H +ATOM 51602 H2 TIP3 9112 12.073 -26.813 -60.451 1.00 0.00 TIP3 H +ATOM 51603 OH2 TIP3 9113 13.657 -27.701 -52.804 1.00 0.00 TIP3 O +ATOM 51604 H1 TIP3 9113 13.812 -28.389 -53.488 1.00 0.00 TIP3 H +ATOM 51605 H2 TIP3 9113 13.878 -26.892 -53.300 1.00 0.00 TIP3 H +ATOM 51606 OH2 TIP3 9114 8.154 -30.884 -63.094 1.00 0.00 TIP3 O +ATOM 51607 H1 TIP3 9114 7.482 -30.241 -63.389 1.00 0.00 TIP3 H +ATOM 51608 H2 TIP3 9114 8.892 -30.690 -63.687 1.00 0.00 TIP3 H +ATOM 51609 OH2 TIP3 9115 8.233 -32.375 -65.933 1.00 0.00 TIP3 O +ATOM 51610 H1 TIP3 9115 8.960 -32.128 -65.321 1.00 0.00 TIP3 H +ATOM 51611 H2 TIP3 9115 8.671 -32.566 -66.752 1.00 0.00 TIP3 H +ATOM 51612 OH2 TIP3 9116 15.639 -31.360 -54.794 1.00 0.00 TIP3 O +ATOM 51613 H1 TIP3 9116 14.938 -30.677 -54.761 1.00 0.00 TIP3 H +ATOM 51614 H2 TIP3 9116 16.130 -31.093 -55.595 1.00 0.00 TIP3 H +ATOM 51615 OH2 TIP3 9117 11.634 -30.673 -62.122 1.00 0.00 TIP3 O +ATOM 51616 H1 TIP3 9117 10.908 -30.395 -61.516 1.00 0.00 TIP3 H +ATOM 51617 H2 TIP3 9117 12.143 -31.282 -61.560 1.00 0.00 TIP3 H +ATOM 51618 OH2 TIP3 9118 11.911 -32.113 -52.744 1.00 0.00 TIP3 O +ATOM 51619 H1 TIP3 9118 11.480 -31.354 -52.347 1.00 0.00 TIP3 H +ATOM 51620 H2 TIP3 9118 11.266 -32.320 -53.459 1.00 0.00 TIP3 H +ATOM 51621 OH2 TIP3 9119 3.212 -29.961 -60.227 1.00 0.00 TIP3 O +ATOM 51622 H1 TIP3 9119 2.905 -30.341 -61.086 1.00 0.00 TIP3 H +ATOM 51623 H2 TIP3 9119 3.831 -30.647 -59.883 1.00 0.00 TIP3 H +ATOM 51624 OH2 TIP3 9120 4.540 -26.629 -57.511 1.00 0.00 TIP3 O +ATOM 51625 H1 TIP3 9120 4.606 -27.066 -58.367 1.00 0.00 TIP3 H +ATOM 51626 H2 TIP3 9120 5.365 -26.915 -57.076 1.00 0.00 TIP3 H +ATOM 51627 OH2 TIP3 9121 3.546 -31.183 -56.529 1.00 0.00 TIP3 O +ATOM 51628 H1 TIP3 9121 4.071 -31.134 -57.352 1.00 0.00 TIP3 H +ATOM 51629 H2 TIP3 9121 3.990 -30.540 -55.938 1.00 0.00 TIP3 H +ATOM 51630 OH2 TIP3 9122 10.406 -26.081 -55.296 1.00 0.00 TIP3 O +ATOM 51631 H1 TIP3 9122 9.848 -25.285 -55.452 1.00 0.00 TIP3 H +ATOM 51632 H2 TIP3 9122 9.689 -26.742 -55.329 1.00 0.00 TIP3 H +ATOM 51633 OH2 TIP3 9123 4.532 -26.760 -51.845 1.00 0.00 TIP3 O +ATOM 51634 H1 TIP3 9123 4.058 -26.065 -51.342 1.00 0.00 TIP3 H +ATOM 51635 H2 TIP3 9123 3.893 -26.953 -52.569 1.00 0.00 TIP3 H +ATOM 51636 OH2 TIP3 9124 10.526 -31.424 -64.493 1.00 0.00 TIP3 O +ATOM 51637 H1 TIP3 9124 11.024 -31.213 -63.660 1.00 0.00 TIP3 H +ATOM 51638 H2 TIP3 9124 10.974 -30.837 -65.147 1.00 0.00 TIP3 H +ATOM 51639 OH2 TIP3 9125 1.498 -30.566 -52.732 1.00 0.00 TIP3 O +ATOM 51640 H1 TIP3 9125 1.533 -29.955 -51.979 1.00 0.00 TIP3 H +ATOM 51641 H2 TIP3 9125 0.543 -30.568 -52.878 1.00 0.00 TIP3 H +ATOM 51642 OH2 TIP3 9126 8.148 -24.771 -60.922 1.00 0.00 TIP3 O +ATOM 51643 H1 TIP3 9126 8.666 -24.387 -60.201 1.00 0.00 TIP3 H +ATOM 51644 H2 TIP3 9126 7.729 -23.978 -61.284 1.00 0.00 TIP3 H +ATOM 51645 OH2 TIP3 9127 2.758 -24.827 -51.130 1.00 0.00 TIP3 O +ATOM 51646 H1 TIP3 9127 2.680 -24.844 -52.101 1.00 0.00 TIP3 H +ATOM 51647 H2 TIP3 9127 1.826 -24.921 -50.850 1.00 0.00 TIP3 H +ATOM 51648 OH2 TIP3 9128 14.182 -39.611 -64.664 1.00 0.00 TIP3 O +ATOM 51649 H1 TIP3 9128 13.228 -39.604 -64.470 1.00 0.00 TIP3 H +ATOM 51650 H2 TIP3 9128 14.320 -38.819 -65.223 1.00 0.00 TIP3 H +ATOM 51651 OH2 TIP3 9129 2.180 -30.971 -62.588 1.00 0.00 TIP3 O +ATOM 51652 H1 TIP3 9129 1.889 -30.178 -63.091 1.00 0.00 TIP3 H +ATOM 51653 H2 TIP3 9129 1.554 -31.640 -62.873 1.00 0.00 TIP3 H +ATOM 51654 OH2 TIP3 9130 15.330 -25.355 65.996 1.00 0.00 TIP3 O +ATOM 51655 H1 TIP3 9130 15.463 -24.419 66.231 1.00 0.00 TIP3 H +ATOM 51656 H2 TIP3 9130 16.243 -25.688 66.034 1.00 0.00 TIP3 H +ATOM 51657 OH2 TIP3 9131 -1.759 -28.489 -53.650 1.00 0.00 TIP3 O +ATOM 51658 H1 TIP3 9131 -2.111 -28.602 -54.543 1.00 0.00 TIP3 H +ATOM 51659 H2 TIP3 9131 -1.576 -29.428 -53.433 1.00 0.00 TIP3 H +ATOM 51660 OH2 TIP3 9132 -1.958 -25.700 -56.996 1.00 0.00 TIP3 O +ATOM 51661 H1 TIP3 9132 -1.006 -25.896 -56.925 1.00 0.00 TIP3 H +ATOM 51662 H2 TIP3 9132 -2.005 -24.929 -56.412 1.00 0.00 TIP3 H +ATOM 51663 OH2 TIP3 9133 16.296 -25.050 -51.214 1.00 0.00 TIP3 O +ATOM 51664 H1 TIP3 9133 16.169 -26.010 -51.249 1.00 0.00 TIP3 H +ATOM 51665 H2 TIP3 9133 15.412 -24.804 -50.863 1.00 0.00 TIP3 H +ATOM 51666 OH2 TIP3 9134 7.261 -25.553 -52.271 1.00 0.00 TIP3 O +ATOM 51667 H1 TIP3 9134 7.283 -24.661 -51.853 1.00 0.00 TIP3 H +ATOM 51668 H2 TIP3 9134 6.349 -25.866 -52.134 1.00 0.00 TIP3 H +ATOM 51669 OH2 TIP3 9135 7.575 -21.787 -62.644 1.00 0.00 TIP3 O +ATOM 51670 H1 TIP3 9135 7.685 -21.772 -63.610 1.00 0.00 TIP3 H +ATOM 51671 H2 TIP3 9135 7.781 -20.878 -62.359 1.00 0.00 TIP3 H +ATOM 51672 OH2 TIP3 9136 1.316 -22.878 -60.691 1.00 0.00 TIP3 O +ATOM 51673 H1 TIP3 9136 1.525 -23.319 -59.833 1.00 0.00 TIP3 H +ATOM 51674 H2 TIP3 9136 0.506 -23.344 -60.952 1.00 0.00 TIP3 H +ATOM 51675 OH2 TIP3 9137 10.627 -22.268 -65.777 1.00 0.00 TIP3 O +ATOM 51676 H1 TIP3 9137 11.060 -23.089 -66.110 1.00 0.00 TIP3 H +ATOM 51677 H2 TIP3 9137 10.745 -22.506 -64.833 1.00 0.00 TIP3 H +ATOM 51678 OH2 TIP3 9138 10.386 -22.434 -62.538 1.00 0.00 TIP3 O +ATOM 51679 H1 TIP3 9138 9.424 -22.537 -62.578 1.00 0.00 TIP3 H +ATOM 51680 H2 TIP3 9138 10.649 -23.356 -62.377 1.00 0.00 TIP3 H +ATOM 51681 OH2 TIP3 9139 13.426 -33.574 -50.716 1.00 0.00 TIP3 O +ATOM 51682 H1 TIP3 9139 12.941 -33.098 -51.427 1.00 0.00 TIP3 H +ATOM 51683 H2 TIP3 9139 13.343 -34.480 -51.051 1.00 0.00 TIP3 H +ATOM 51684 OH2 TIP3 9140 0.596 -27.198 -52.735 1.00 0.00 TIP3 O +ATOM 51685 H1 TIP3 9140 0.790 -27.567 -51.841 1.00 0.00 TIP3 H +ATOM 51686 H2 TIP3 9140 -0.280 -27.576 -52.951 1.00 0.00 TIP3 H +ATOM 51687 OH2 TIP3 9141 3.411 -38.638 -56.938 1.00 0.00 TIP3 O +ATOM 51688 H1 TIP3 9141 2.478 -38.883 -57.161 1.00 0.00 TIP3 H +ATOM 51689 H2 TIP3 9141 3.179 -38.026 -56.234 1.00 0.00 TIP3 H +ATOM 51690 OH2 TIP3 9142 7.580 -38.908 -52.524 1.00 0.00 TIP3 O +ATOM 51691 H1 TIP3 9142 8.359 -39.398 -52.824 1.00 0.00 TIP3 H +ATOM 51692 H2 TIP3 9142 7.006 -39.061 -53.302 1.00 0.00 TIP3 H +ATOM 51693 OH2 TIP3 9143 11.328 -35.247 -52.051 1.00 0.00 TIP3 O +ATOM 51694 H1 TIP3 9143 10.466 -35.476 -51.652 1.00 0.00 TIP3 H +ATOM 51695 H2 TIP3 9143 11.082 -34.673 -52.816 1.00 0.00 TIP3 H +ATOM 51696 OH2 TIP3 9144 11.980 -30.412 65.776 1.00 0.00 TIP3 O +ATOM 51697 H1 TIP3 9144 11.942 -30.471 64.811 1.00 0.00 TIP3 H +ATOM 51698 H2 TIP3 9144 12.747 -29.808 65.840 1.00 0.00 TIP3 H +ATOM 51699 OH2 TIP3 9145 7.608 -36.637 -65.845 1.00 0.00 TIP3 O +ATOM 51700 H1 TIP3 9145 7.162 -36.658 -64.982 1.00 0.00 TIP3 H +ATOM 51701 H2 TIP3 9145 7.214 -37.446 -66.208 1.00 0.00 TIP3 H +ATOM 51702 OH2 TIP3 9146 3.381 -33.673 -55.513 1.00 0.00 TIP3 O +ATOM 51703 H1 TIP3 9146 2.619 -33.776 -54.910 1.00 0.00 TIP3 H +ATOM 51704 H2 TIP3 9146 3.276 -32.781 -55.906 1.00 0.00 TIP3 H +ATOM 51705 OH2 TIP3 9147 3.328 -33.648 -60.721 1.00 0.00 TIP3 O +ATOM 51706 H1 TIP3 9147 2.381 -33.864 -60.821 1.00 0.00 TIP3 H +ATOM 51707 H2 TIP3 9147 3.681 -33.908 -61.594 1.00 0.00 TIP3 H +ATOM 51708 OH2 TIP3 9148 8.894 -33.148 -61.935 1.00 0.00 TIP3 O +ATOM 51709 H1 TIP3 9148 8.489 -32.299 -62.231 1.00 0.00 TIP3 H +ATOM 51710 H2 TIP3 9148 9.563 -33.270 -62.621 1.00 0.00 TIP3 H +ATOM 51711 OH2 TIP3 9149 7.852 -32.843 -50.408 1.00 0.00 TIP3 O +ATOM 51712 H1 TIP3 9149 7.425 -33.722 -50.260 1.00 0.00 TIP3 H +ATOM 51713 H2 TIP3 9149 8.749 -32.995 -50.070 1.00 0.00 TIP3 H +ATOM 51714 OH2 TIP3 9150 10.118 -33.524 -59.325 1.00 0.00 TIP3 O +ATOM 51715 H1 TIP3 9150 9.553 -32.966 -59.877 1.00 0.00 TIP3 H +ATOM 51716 H2 TIP3 9150 9.914 -34.394 -59.684 1.00 0.00 TIP3 H +ATOM 51717 OH2 TIP3 9151 0.927 -33.444 -53.875 1.00 0.00 TIP3 O +ATOM 51718 H1 TIP3 9151 1.132 -33.117 -52.990 1.00 0.00 TIP3 H +ATOM 51719 H2 TIP3 9151 0.616 -34.349 -53.671 1.00 0.00 TIP3 H +ATOM 51720 OH2 TIP3 9152 4.412 -35.972 65.291 1.00 0.00 TIP3 O +ATOM 51721 H1 TIP3 9152 3.945 -36.534 65.930 1.00 0.00 TIP3 H +ATOM 51722 H2 TIP3 9152 3.659 -35.669 64.762 1.00 0.00 TIP3 H +ATOM 51723 OH2 TIP3 9153 -2.067 -36.324 -60.038 1.00 0.00 TIP3 O +ATOM 51724 H1 TIP3 9153 -1.370 -36.432 -59.357 1.00 0.00 TIP3 H +ATOM 51725 H2 TIP3 9153 -1.717 -36.786 -60.828 1.00 0.00 TIP3 H +ATOM 51726 OH2 TIP3 9154 -1.166 -35.726 -64.517 1.00 0.00 TIP3 O +ATOM 51727 H1 TIP3 9154 -0.597 -35.111 -65.029 1.00 0.00 TIP3 H +ATOM 51728 H2 TIP3 9154 -1.780 -35.066 -64.143 1.00 0.00 TIP3 H +ATOM 51729 OH2 TIP3 9155 8.686 -31.854 -54.582 1.00 0.00 TIP3 O +ATOM 51730 H1 TIP3 9155 9.364 -32.418 -55.005 1.00 0.00 TIP3 H +ATOM 51731 H2 TIP3 9155 8.526 -32.436 -53.823 1.00 0.00 TIP3 H +ATOM 51732 OH2 TIP3 9156 5.935 -35.954 -59.666 1.00 0.00 TIP3 O +ATOM 51733 H1 TIP3 9156 4.998 -36.090 -59.423 1.00 0.00 TIP3 H +ATOM 51734 H2 TIP3 9156 6.371 -36.277 -58.859 1.00 0.00 TIP3 H +ATOM 51735 OH2 TIP3 9157 0.665 -34.538 -60.737 1.00 0.00 TIP3 O +ATOM 51736 H1 TIP3 9157 -0.152 -34.340 -61.245 1.00 0.00 TIP3 H +ATOM 51737 H2 TIP3 9157 1.000 -35.327 -61.206 1.00 0.00 TIP3 H +ATOM 51738 OH2 TIP3 9158 4.336 -34.496 -63.218 1.00 0.00 TIP3 O +ATOM 51739 H1 TIP3 9158 5.264 -34.315 -63.001 1.00 0.00 TIP3 H +ATOM 51740 H2 TIP3 9158 4.046 -33.810 -63.858 1.00 0.00 TIP3 H +ATOM 51741 OH2 TIP3 9159 10.264 -36.726 -56.114 1.00 0.00 TIP3 O +ATOM 51742 H1 TIP3 9159 9.604 -36.651 -55.402 1.00 0.00 TIP3 H +ATOM 51743 H2 TIP3 9159 9.623 -37.180 -56.690 1.00 0.00 TIP3 H +ATOM 51744 OH2 TIP3 9160 3.132 -33.221 -65.325 1.00 0.00 TIP3 O +ATOM 51745 H1 TIP3 9160 2.567 -33.640 -65.995 1.00 0.00 TIP3 H +ATOM 51746 H2 TIP3 9160 3.842 -33.007 -65.956 1.00 0.00 TIP3 H +ATOM 51747 OH2 TIP3 9161 13.515 -21.195 -50.034 1.00 0.00 TIP3 O +ATOM 51748 H1 TIP3 9161 13.728 -20.850 -50.926 1.00 0.00 TIP3 H +ATOM 51749 H2 TIP3 9161 14.258 -20.821 -49.542 1.00 0.00 TIP3 H +ATOM 51750 OH2 TIP3 9162 1.162 -28.671 -50.541 1.00 0.00 TIP3 O +ATOM 51751 H1 TIP3 9162 1.885 -28.445 -49.935 1.00 0.00 TIP3 H +ATOM 51752 H2 TIP3 9162 0.398 -28.669 -49.921 1.00 0.00 TIP3 H +ATOM 51753 OH2 TIP3 9163 7.009 -33.389 -57.882 1.00 0.00 TIP3 O +ATOM 51754 H1 TIP3 9163 7.818 -33.830 -58.181 1.00 0.00 TIP3 H +ATOM 51755 H2 TIP3 9163 6.988 -33.804 -57.002 1.00 0.00 TIP3 H +ATOM 51756 OH2 TIP3 9164 2.119 -37.116 -61.387 1.00 0.00 TIP3 O +ATOM 51757 H1 TIP3 9164 1.765 -38.020 -61.327 1.00 0.00 TIP3 H +ATOM 51758 H2 TIP3 9164 2.940 -37.281 -61.874 1.00 0.00 TIP3 H +ATOM 51759 OH2 TIP3 9165 5.769 -34.976 -55.405 1.00 0.00 TIP3 O +ATOM 51760 H1 TIP3 9165 4.952 -34.463 -55.262 1.00 0.00 TIP3 H +ATOM 51761 H2 TIP3 9165 6.374 -34.667 -54.707 1.00 0.00 TIP3 H +ATOM 51762 OH2 TIP3 9166 6.379 -28.824 -63.655 1.00 0.00 TIP3 O +ATOM 51763 H1 TIP3 9166 5.558 -29.257 -63.975 1.00 0.00 TIP3 H +ATOM 51764 H2 TIP3 9166 6.144 -28.602 -62.732 1.00 0.00 TIP3 H +ATOM 51765 OH2 TIP3 9167 13.648 -29.506 -54.882 1.00 0.00 TIP3 O +ATOM 51766 H1 TIP3 9167 14.178 -29.015 -55.543 1.00 0.00 TIP3 H +ATOM 51767 H2 TIP3 9167 12.766 -29.524 -55.306 1.00 0.00 TIP3 H +ATOM 51768 OH2 TIP3 9168 10.249 -36.020 -65.368 1.00 0.00 TIP3 O +ATOM 51769 H1 TIP3 9168 9.282 -35.942 -65.411 1.00 0.00 TIP3 H +ATOM 51770 H2 TIP3 9168 10.584 -35.179 -64.971 1.00 0.00 TIP3 H +ATOM 51771 OH2 TIP3 9169 7.876 -28.451 -52.411 1.00 0.00 TIP3 O +ATOM 51772 H1 TIP3 9169 7.521 -28.896 -51.639 1.00 0.00 TIP3 H +ATOM 51773 H2 TIP3 9169 7.603 -27.528 -52.296 1.00 0.00 TIP3 H +ATOM 51774 OH2 TIP3 9170 10.961 -34.005 -63.853 1.00 0.00 TIP3 O +ATOM 51775 H1 TIP3 9170 11.830 -34.139 -63.407 1.00 0.00 TIP3 H +ATOM 51776 H2 TIP3 9170 11.076 -33.145 -64.290 1.00 0.00 TIP3 H +ATOM 51777 OH2 TIP3 9171 1.544 -29.327 -57.849 1.00 0.00 TIP3 O +ATOM 51778 H1 TIP3 9171 2.149 -29.449 -58.607 1.00 0.00 TIP3 H +ATOM 51779 H2 TIP3 9171 1.577 -30.187 -57.396 1.00 0.00 TIP3 H +ATOM 51780 OH2 TIP3 9172 8.471 -27.377 -64.576 1.00 0.00 TIP3 O +ATOM 51781 H1 TIP3 9172 8.243 -26.464 -64.289 1.00 0.00 TIP3 H +ATOM 51782 H2 TIP3 9172 7.683 -27.900 -64.317 1.00 0.00 TIP3 H +ATOM 51783 OH2 TIP3 9173 -1.511 -30.966 -52.629 1.00 0.00 TIP3 O +ATOM 51784 H1 TIP3 9173 -1.368 -31.407 -51.760 1.00 0.00 TIP3 H +ATOM 51785 H2 TIP3 9173 -2.137 -31.562 -53.073 1.00 0.00 TIP3 H +ATOM 51786 OH2 TIP3 9174 5.481 -31.414 -50.429 1.00 0.00 TIP3 O +ATOM 51787 H1 TIP3 9174 5.159 -31.729 -51.292 1.00 0.00 TIP3 H +ATOM 51788 H2 TIP3 9174 6.410 -31.733 -50.466 1.00 0.00 TIP3 H +ATOM 51789 OH2 TIP3 9175 10.211 -26.113 -52.381 1.00 0.00 TIP3 O +ATOM 51790 H1 TIP3 9175 9.342 -25.864 -52.751 1.00 0.00 TIP3 H +ATOM 51791 H2 TIP3 9175 10.122 -25.707 -51.500 1.00 0.00 TIP3 H +ATOM 51792 OH2 TIP3 9176 15.755 -33.910 -64.019 1.00 0.00 TIP3 O +ATOM 51793 H1 TIP3 9176 15.277 -34.156 -64.843 1.00 0.00 TIP3 H +ATOM 51794 H2 TIP3 9176 15.959 -32.984 -64.272 1.00 0.00 TIP3 H +ATOM 51795 OH2 TIP3 9177 15.867 -28.011 -51.279 1.00 0.00 TIP3 O +ATOM 51796 H1 TIP3 9177 14.964 -27.805 -51.628 1.00 0.00 TIP3 H +ATOM 51797 H2 TIP3 9177 16.387 -28.079 -52.113 1.00 0.00 TIP3 H +ATOM 51798 OH2 TIP3 9178 14.315 -25.181 -63.645 1.00 0.00 TIP3 O +ATOM 51799 H1 TIP3 9178 13.644 -25.839 -63.419 1.00 0.00 TIP3 H +ATOM 51800 H2 TIP3 9178 14.379 -25.238 -64.615 1.00 0.00 TIP3 H +ATOM 51801 OH2 TIP3 9179 11.378 -30.217 -56.601 1.00 0.00 TIP3 O +ATOM 51802 H1 TIP3 9179 10.437 -30.432 -56.703 1.00 0.00 TIP3 H +ATOM 51803 H2 TIP3 9179 11.790 -31.007 -57.008 1.00 0.00 TIP3 H +ATOM 51804 OH2 TIP3 9180 3.864 -25.910 -60.461 1.00 0.00 TIP3 O +ATOM 51805 H1 TIP3 9180 4.356 -25.096 -60.663 1.00 0.00 TIP3 H +ATOM 51806 H2 TIP3 9180 2.993 -25.683 -60.813 1.00 0.00 TIP3 H +ATOM 51807 OH2 TIP3 9181 -0.328 -30.982 -66.021 1.00 0.00 TIP3 O +ATOM 51808 H1 TIP3 9181 0.243 -30.417 -65.472 1.00 0.00 TIP3 H +ATOM 51809 H2 TIP3 9181 -1.199 -30.836 -65.602 1.00 0.00 TIP3 H +ATOM 51810 OH2 TIP3 9182 5.275 -28.227 -60.980 1.00 0.00 TIP3 O +ATOM 51811 H1 TIP3 9182 4.924 -27.322 -60.875 1.00 0.00 TIP3 H +ATOM 51812 H2 TIP3 9182 4.593 -28.754 -60.521 1.00 0.00 TIP3 H +ATOM 51813 OH2 TIP3 9183 5.701 -24.001 -54.438 1.00 0.00 TIP3 O +ATOM 51814 H1 TIP3 9183 6.245 -23.320 -54.884 1.00 0.00 TIP3 H +ATOM 51815 H2 TIP3 9183 6.423 -24.437 -53.963 1.00 0.00 TIP3 H +ATOM 51816 OH2 TIP3 9184 3.985 -23.245 -61.374 1.00 0.00 TIP3 O +ATOM 51817 H1 TIP3 9184 3.025 -23.086 -61.258 1.00 0.00 TIP3 H +ATOM 51818 H2 TIP3 9184 4.363 -22.386 -61.097 1.00 0.00 TIP3 H +ATOM 51819 OH2 TIP3 9185 9.038 -28.297 -54.936 1.00 0.00 TIP3 O +ATOM 51820 H1 TIP3 9185 8.915 -28.337 -53.966 1.00 0.00 TIP3 H +ATOM 51821 H2 TIP3 9185 9.847 -28.815 -55.076 1.00 0.00 TIP3 H +ATOM 51822 OH2 TIP3 9186 11.498 -27.305 -65.942 1.00 0.00 TIP3 O +ATOM 51823 H1 TIP3 9186 11.843 -27.468 -65.040 1.00 0.00 TIP3 H +ATOM 51824 H2 TIP3 9186 10.599 -27.055 -65.668 1.00 0.00 TIP3 H +ATOM 51825 OH2 TIP3 9187 12.109 -23.509 -52.477 1.00 0.00 TIP3 O +ATOM 51826 H1 TIP3 9187 11.363 -23.967 -52.912 1.00 0.00 TIP3 H +ATOM 51827 H2 TIP3 9187 12.228 -22.790 -53.134 1.00 0.00 TIP3 H +ATOM 51828 OH2 TIP3 9188 16.084 -22.639 -65.550 1.00 0.00 TIP3 O +ATOM 51829 H1 TIP3 9188 16.775 -21.951 -65.694 1.00 0.00 TIP3 H +ATOM 51830 H2 TIP3 9188 15.358 -22.037 -65.259 1.00 0.00 TIP3 H +ATOM 51831 OH2 TIP3 9189 0.121 -36.189 -52.942 1.00 0.00 TIP3 O +ATOM 51832 H1 TIP3 9189 -0.794 -35.931 -53.119 1.00 0.00 TIP3 H +ATOM 51833 H2 TIP3 9189 0.027 -37.137 -52.738 1.00 0.00 TIP3 H +ATOM 51834 OH2 TIP3 9190 12.368 -28.438 -63.605 1.00 0.00 TIP3 O +ATOM 51835 H1 TIP3 9190 12.154 -29.205 -63.052 1.00 0.00 TIP3 H +ATOM 51836 H2 TIP3 9190 13.307 -28.296 -63.419 1.00 0.00 TIP3 H +ATOM 51837 OH2 TIP3 9191 -0.264 -24.477 -54.637 1.00 0.00 TIP3 O +ATOM 51838 H1 TIP3 9191 0.119 -25.365 -54.637 1.00 0.00 TIP3 H +ATOM 51839 H2 TIP3 9191 0.007 -24.147 -53.775 1.00 0.00 TIP3 H +ATOM 51840 OH2 TIP3 9192 5.514 -25.881 64.802 1.00 0.00 TIP3 O +ATOM 51841 H1 TIP3 9192 6.127 -26.545 64.429 1.00 0.00 TIP3 H +ATOM 51842 H2 TIP3 9192 5.339 -26.235 65.699 1.00 0.00 TIP3 H +ATOM 51843 OH2 TIP3 9193 4.529 -26.424 -64.904 1.00 0.00 TIP3 O +ATOM 51844 H1 TIP3 9193 4.790 -26.914 -64.115 1.00 0.00 TIP3 H +ATOM 51845 H2 TIP3 9193 4.564 -25.485 -64.597 1.00 0.00 TIP3 H +ATOM 51846 OH2 TIP3 9194 1.008 -29.159 -64.376 1.00 0.00 TIP3 O +ATOM 51847 H1 TIP3 9194 0.280 -28.678 -63.931 1.00 0.00 TIP3 H +ATOM 51848 H2 TIP3 9194 1.559 -28.419 -64.695 1.00 0.00 TIP3 H +ATOM 51849 OH2 TIP3 9195 8.756 -36.375 -53.851 1.00 0.00 TIP3 O +ATOM 51850 H1 TIP3 9195 9.636 -36.403 -53.464 1.00 0.00 TIP3 H +ATOM 51851 H2 TIP3 9195 8.533 -37.317 -53.983 1.00 0.00 TIP3 H +ATOM 51852 OH2 TIP3 9196 9.698 -36.966 -62.916 1.00 0.00 TIP3 O +ATOM 51853 H1 TIP3 9196 9.847 -36.509 -63.760 1.00 0.00 TIP3 H +ATOM 51854 H2 TIP3 9196 10.179 -36.370 -62.326 1.00 0.00 TIP3 H +ATOM 51855 OH2 TIP3 9197 7.258 -24.751 -64.115 1.00 0.00 TIP3 O +ATOM 51856 H1 TIP3 9197 6.468 -24.188 -64.079 1.00 0.00 TIP3 H +ATOM 51857 H2 TIP3 9197 7.816 -24.298 -64.767 1.00 0.00 TIP3 H +ATOM 51858 OH2 TIP3 9198 6.897 -35.185 -62.209 1.00 0.00 TIP3 O +ATOM 51859 H1 TIP3 9198 7.611 -34.531 -62.124 1.00 0.00 TIP3 H +ATOM 51860 H2 TIP3 9198 6.558 -35.253 -61.288 1.00 0.00 TIP3 H +ATOM 51861 OH2 TIP3 9199 7.384 -34.081 -52.940 1.00 0.00 TIP3 O +ATOM 51862 H1 TIP3 9199 7.586 -33.549 -52.158 1.00 0.00 TIP3 H +ATOM 51863 H2 TIP3 9199 8.059 -34.793 -53.013 1.00 0.00 TIP3 H +ATOM 51864 OH2 TIP3 9200 7.756 -38.106 -61.252 1.00 0.00 TIP3 O +ATOM 51865 H1 TIP3 9200 7.345 -37.469 -60.641 1.00 0.00 TIP3 H +ATOM 51866 H2 TIP3 9200 8.343 -37.543 -61.801 1.00 0.00 TIP3 H +ATOM 51867 OH2 TIP3 9201 4.651 -23.744 -64.154 1.00 0.00 TIP3 O +ATOM 51868 H1 TIP3 9201 4.875 -22.940 -64.679 1.00 0.00 TIP3 H +ATOM 51869 H2 TIP3 9201 4.403 -23.353 -63.291 1.00 0.00 TIP3 H +ATOM 51870 OH2 TIP3 9202 3.304 -36.972 -64.596 1.00 0.00 TIP3 O +ATOM 51871 H1 TIP3 9202 3.250 -36.086 -64.187 1.00 0.00 TIP3 H +ATOM 51872 H2 TIP3 9202 4.238 -37.172 -64.388 1.00 0.00 TIP3 H +ATOM 51873 OH2 TIP3 9203 13.665 -36.310 -52.202 1.00 0.00 TIP3 O +ATOM 51874 H1 TIP3 9203 12.738 -35.956 -52.186 1.00 0.00 TIP3 H +ATOM 51875 H2 TIP3 9203 13.871 -36.208 -53.142 1.00 0.00 TIP3 H +ATOM 51876 OH2 TIP3 9204 12.225 -32.452 -58.188 1.00 0.00 TIP3 O +ATOM 51877 H1 TIP3 9204 11.380 -32.884 -58.424 1.00 0.00 TIP3 H +ATOM 51878 H2 TIP3 9204 12.688 -33.105 -57.618 1.00 0.00 TIP3 H +ATOM 51879 OH2 TIP3 9205 1.664 -26.537 -65.453 1.00 0.00 TIP3 O +ATOM 51880 H1 TIP3 9205 2.368 -25.919 -65.234 1.00 0.00 TIP3 H +ATOM 51881 H2 TIP3 9205 2.060 -27.014 -66.217 1.00 0.00 TIP3 H +ATOM 51882 OH2 TIP3 9206 -0.264 -33.734 66.289 1.00 0.00 TIP3 O +ATOM 51883 H1 TIP3 9206 -0.037 -32.819 66.066 1.00 0.00 TIP3 H +ATOM 51884 H2 TIP3 9206 -0.872 -33.937 65.567 1.00 0.00 TIP3 H +ATOM 51885 OH2 TIP3 9207 13.249 -23.180 -56.486 1.00 0.00 TIP3 O +ATOM 51886 H1 TIP3 9207 13.164 -22.504 -57.194 1.00 0.00 TIP3 H +ATOM 51887 H2 TIP3 9207 14.213 -23.134 -56.327 1.00 0.00 TIP3 H +ATOM 51888 OH2 TIP3 9208 0.983 -39.168 -58.060 1.00 0.00 TIP3 O +ATOM 51889 H1 TIP3 9208 0.442 -39.085 -58.860 1.00 0.00 TIP3 H +ATOM 51890 H2 TIP3 9208 0.409 -39.623 -57.410 1.00 0.00 TIP3 H +ATOM 51891 OH2 TIP3 9209 -0.304 -25.102 -61.469 1.00 0.00 TIP3 O +ATOM 51892 H1 TIP3 9209 -1.160 -24.734 -61.670 1.00 0.00 TIP3 H +ATOM 51893 H2 TIP3 9209 0.179 -24.769 -62.237 1.00 0.00 TIP3 H +ATOM 51894 OH2 TIP3 9210 -1.142 -22.499 -50.252 1.00 0.00 TIP3 O +ATOM 51895 H1 TIP3 9210 -0.510 -22.665 -49.526 1.00 0.00 TIP3 H +ATOM 51896 H2 TIP3 9210 -1.489 -23.395 -50.420 1.00 0.00 TIP3 H +ATOM 51897 OH2 TIP3 9211 3.577 -23.602 -48.648 1.00 0.00 TIP3 O +ATOM 51898 H1 TIP3 9211 4.358 -24.073 -48.324 1.00 0.00 TIP3 H +ATOM 51899 H2 TIP3 9211 3.570 -23.854 -49.592 1.00 0.00 TIP3 H +ATOM 51900 OH2 TIP3 9212 7.189 -23.992 65.545 1.00 0.00 TIP3 O +ATOM 51901 H1 TIP3 9212 6.548 -24.682 65.280 1.00 0.00 TIP3 H +ATOM 51902 H2 TIP3 9212 8.001 -24.472 65.334 1.00 0.00 TIP3 H +ATOM 51903 OH2 TIP3 9213 10.036 -25.170 -49.856 1.00 0.00 TIP3 O +ATOM 51904 H1 TIP3 9213 9.723 -26.075 -49.638 1.00 0.00 TIP3 H +ATOM 51905 H2 TIP3 9213 10.830 -25.096 -49.306 1.00 0.00 TIP3 H +ATOM 51906 OH2 TIP3 9214 12.376 -24.269 65.311 1.00 0.00 TIP3 O +ATOM 51907 H1 TIP3 9214 12.520 -25.127 65.759 1.00 0.00 TIP3 H +ATOM 51908 H2 TIP3 9214 13.082 -24.244 64.671 1.00 0.00 TIP3 H +ATOM 51909 OH2 TIP3 9215 -1.222 -28.682 -49.295 1.00 0.00 TIP3 O +ATOM 51910 H1 TIP3 9215 -1.076 -29.641 -49.436 1.00 0.00 TIP3 H +ATOM 51911 H2 TIP3 9215 -1.968 -28.491 -49.882 1.00 0.00 TIP3 H +ATOM 51912 OH2 TIP3 9216 2.924 -28.428 65.149 1.00 0.00 TIP3 O +ATOM 51913 H1 TIP3 9216 3.161 -29.237 65.626 1.00 0.00 TIP3 H +ATOM 51914 H2 TIP3 9216 3.494 -28.440 64.361 1.00 0.00 TIP3 H +ATOM 51915 OH2 TIP3 9217 5.514 -28.740 -49.869 1.00 0.00 TIP3 O +ATOM 51916 H1 TIP3 9217 5.196 -28.385 -50.724 1.00 0.00 TIP3 H +ATOM 51917 H2 TIP3 9217 5.582 -29.714 -50.021 1.00 0.00 TIP3 H +ATOM 51918 OH2 TIP3 9218 7.839 -27.403 65.096 1.00 0.00 TIP3 O +ATOM 51919 H1 TIP3 9218 8.224 -27.232 65.987 1.00 0.00 TIP3 H +ATOM 51920 H2 TIP3 9218 8.384 -28.169 64.847 1.00 0.00 TIP3 H +ATOM 51921 OH2 TIP3 9219 11.192 -28.880 -52.434 1.00 0.00 TIP3 O +ATOM 51922 H1 TIP3 9219 12.005 -28.333 -52.500 1.00 0.00 TIP3 H +ATOM 51923 H2 TIP3 9219 10.523 -28.177 -52.440 1.00 0.00 TIP3 H +ATOM 51924 OH2 TIP3 9220 -0.294 -31.530 -49.914 1.00 0.00 TIP3 O +ATOM 51925 H1 TIP3 9220 0.188 -32.365 -49.880 1.00 0.00 TIP3 H +ATOM 51926 H2 TIP3 9220 -0.441 -31.413 -48.950 1.00 0.00 TIP3 H +ATOM 51927 OH2 TIP3 9221 4.409 -30.372 -64.799 1.00 0.00 TIP3 O +ATOM 51928 H1 TIP3 9221 3.848 -30.910 -64.215 1.00 0.00 TIP3 H +ATOM 51929 H2 TIP3 9221 4.690 -31.056 -65.450 1.00 0.00 TIP3 H +ATOM 51930 OH2 TIP3 9222 3.613 -32.570 -52.520 1.00 0.00 TIP3 O +ATOM 51931 H1 TIP3 9222 3.054 -31.826 -52.248 1.00 0.00 TIP3 H +ATOM 51932 H2 TIP3 9222 4.043 -32.194 -53.310 1.00 0.00 TIP3 H +ATOM 51933 OH2 TIP3 9223 5.500 -32.146 65.666 1.00 0.00 TIP3 O +ATOM 51934 H1 TIP3 9223 5.218 -32.243 64.743 1.00 0.00 TIP3 H +ATOM 51935 H2 TIP3 9223 6.470 -32.039 65.685 1.00 0.00 TIP3 H +ATOM 51936 OH2 TIP3 9224 8.736 -29.969 -49.143 1.00 0.00 TIP3 O +ATOM 51937 H1 TIP3 9224 9.678 -30.035 -49.341 1.00 0.00 TIP3 H +ATOM 51938 H2 TIP3 9224 8.568 -30.754 -48.594 1.00 0.00 TIP3 H +ATOM 51939 OH2 TIP3 9225 14.456 -29.494 65.297 1.00 0.00 TIP3 O +ATOM 51940 H1 TIP3 9225 14.510 -29.996 64.464 1.00 0.00 TIP3 H +ATOM 51941 H2 TIP3 9225 14.799 -28.636 65.010 1.00 0.00 TIP3 H +ATOM 51942 OH2 TIP3 9226 4.077 -35.137 -51.505 1.00 0.00 TIP3 O +ATOM 51943 H1 TIP3 9226 4.142 -35.835 -52.187 1.00 0.00 TIP3 H +ATOM 51944 H2 TIP3 9226 4.007 -34.324 -52.045 1.00 0.00 TIP3 H +ATOM 51945 OH2 TIP3 9227 4.554 -36.812 -53.887 1.00 0.00 TIP3 O +ATOM 51946 H1 TIP3 9227 5.018 -36.335 -54.614 1.00 0.00 TIP3 H +ATOM 51947 H2 TIP3 9227 3.619 -36.795 -54.220 1.00 0.00 TIP3 H +ATOM 51948 OH2 TIP3 9228 5.948 -31.241 -53.625 1.00 0.00 TIP3 O +ATOM 51949 H1 TIP3 9228 6.724 -31.456 -54.172 1.00 0.00 TIP3 H +ATOM 51950 H2 TIP3 9228 5.591 -30.427 -54.025 1.00 0.00 TIP3 H +ATOM 51951 OH2 TIP3 9229 10.339 -33.576 -48.662 1.00 0.00 TIP3 O +ATOM 51952 H1 TIP3 9229 10.623 -34.481 -48.854 1.00 0.00 TIP3 H +ATOM 51953 H2 TIP3 9229 11.190 -33.107 -48.641 1.00 0.00 TIP3 H +ATOM 51954 OH2 TIP3 9230 11.755 -30.636 -50.404 1.00 0.00 TIP3 O +ATOM 51955 H1 TIP3 9230 11.479 -30.029 -51.128 1.00 0.00 TIP3 H +ATOM 51956 H2 TIP3 9230 12.678 -30.802 -50.697 1.00 0.00 TIP3 H +ATOM 51957 OH2 TIP3 9231 2.542 -33.960 -49.502 1.00 0.00 TIP3 O +ATOM 51958 H1 TIP3 9231 1.713 -34.457 -49.681 1.00 0.00 TIP3 H +ATOM 51959 H2 TIP3 9231 3.117 -34.270 -50.231 1.00 0.00 TIP3 H +ATOM 51960 OH2 TIP3 9232 5.152 -39.356 -53.431 1.00 0.00 TIP3 O +ATOM 51961 H1 TIP3 9232 5.092 -38.378 -53.544 1.00 0.00 TIP3 H +ATOM 51962 H2 TIP3 9232 4.373 -39.617 -53.917 1.00 0.00 TIP3 H +ATOM 51963 OH2 TIP3 9233 6.486 -35.001 -49.877 1.00 0.00 TIP3 O +ATOM 51964 H1 TIP3 9233 6.203 -35.341 -49.025 1.00 0.00 TIP3 H +ATOM 51965 H2 TIP3 9233 5.729 -35.239 -50.447 1.00 0.00 TIP3 H +ATOM 51966 OH2 TIP3 9234 9.203 -35.828 -50.671 1.00 0.00 TIP3 O +ATOM 51967 H1 TIP3 9234 8.249 -35.926 -50.769 1.00 0.00 TIP3 H +ATOM 51968 H2 TIP3 9234 9.491 -36.552 -50.084 1.00 0.00 TIP3 H +ATOM 51969 OH2 TIP3 9235 10.824 -37.060 -48.865 1.00 0.00 TIP3 O +ATOM 51970 H1 TIP3 9235 10.820 -38.046 -48.916 1.00 0.00 TIP3 H +ATOM 51971 H2 TIP3 9235 10.542 -36.899 -47.949 1.00 0.00 TIP3 H +ATOM 51972 OH2 TIP3 9236 0.574 -36.008 -49.758 1.00 0.00 TIP3 O +ATOM 51973 H1 TIP3 9236 0.814 -36.749 -50.349 1.00 0.00 TIP3 H +ATOM 51974 H2 TIP3 9236 0.493 -36.441 -48.876 1.00 0.00 TIP3 H +ATOM 51975 OH2 TIP3 9237 5.311 40.109 -50.803 1.00 0.00 TIP3 O +ATOM 51976 H1 TIP3 9237 6.162 39.660 -50.816 1.00 0.00 TIP3 H +ATOM 51977 H2 TIP3 9237 5.324 40.451 -51.730 1.00 0.00 TIP3 H +ATOM 51978 OH2 TIP3 9238 5.910 -38.273 -48.751 1.00 0.00 TIP3 O +ATOM 51979 H1 TIP3 9238 5.722 -38.885 -49.493 1.00 0.00 TIP3 H +ATOM 51980 H2 TIP3 9238 5.200 -37.621 -48.838 1.00 0.00 TIP3 H +ATOM 51981 OH2 TIP3 9239 5.365 -21.486 -65.363 1.00 0.00 TIP3 O +ATOM 51982 H1 TIP3 9239 6.355 -21.527 -65.280 1.00 0.00 TIP3 H +ATOM 51983 H2 TIP3 9239 5.286 -20.747 -65.950 1.00 0.00 TIP3 H +ATOM 51984 OH2 TIP3 9240 -1.099 -26.904 66.366 1.00 0.00 TIP3 O +ATOM 51985 H1 TIP3 9240 -0.138 -26.723 66.412 1.00 0.00 TIP3 H +ATOM 51986 H2 TIP3 9240 -1.182 -27.285 65.473 1.00 0.00 TIP3 H +ATOM 51987 OH2 TIP3 9241 -2.335 -21.411 -61.112 1.00 0.00 TIP3 O +ATOM 51988 H1 TIP3 9241 -2.982 -21.870 -61.679 1.00 0.00 TIP3 H +ATOM 51989 H2 TIP3 9241 -1.994 -22.035 -60.449 1.00 0.00 TIP3 H +ATOM 51990 OH2 TIP3 9242 -1.610 -23.350 -59.178 1.00 0.00 TIP3 O +ATOM 51991 H1 TIP3 9242 -1.772 -24.265 -58.893 1.00 0.00 TIP3 H +ATOM 51992 H2 TIP3 9242 -1.233 -22.984 -58.344 1.00 0.00 TIP3 H +ATOM 51993 OH2 TIP3 9243 16.038 -22.587 -56.281 1.00 0.00 TIP3 O +ATOM 51994 H1 TIP3 9243 16.035 -22.404 -55.327 1.00 0.00 TIP3 H +ATOM 51995 H2 TIP3 9243 16.689 -21.945 -56.585 1.00 0.00 TIP3 H +ATOM 51996 OH2 TIP3 9244 15.538 -22.957 -53.342 1.00 0.00 TIP3 O +ATOM 51997 H1 TIP3 9244 15.076 -23.725 -53.735 1.00 0.00 TIP3 H +ATOM 51998 H2 TIP3 9244 15.995 -23.403 -52.610 1.00 0.00 TIP3 H +ATOM 51999 OH2 TIP3 9245 14.003 -27.243 -48.646 1.00 0.00 TIP3 O +ATOM 52000 H1 TIP3 9245 13.092 -27.259 -48.299 1.00 0.00 TIP3 H +ATOM 52001 H2 TIP3 9245 14.385 -26.437 -48.260 1.00 0.00 TIP3 H +ATOM 52002 OH2 TIP3 9246 15.332 -28.923 -63.292 1.00 0.00 TIP3 O +ATOM 52003 H1 TIP3 9246 16.154 -28.462 -63.052 1.00 0.00 TIP3 H +ATOM 52004 H2 TIP3 9246 15.279 -29.565 -62.551 1.00 0.00 TIP3 H +ATOM 52005 OH2 TIP3 9247 15.635 -30.802 -61.337 1.00 0.00 TIP3 O +ATOM 52006 H1 TIP3 9247 14.882 -31.319 -60.968 1.00 0.00 TIP3 H +ATOM 52007 H2 TIP3 9247 16.231 -30.702 -60.568 1.00 0.00 TIP3 H +ATOM 52008 OH2 TIP3 9248 15.450 -28.151 -56.348 1.00 0.00 TIP3 O +ATOM 52009 H1 TIP3 9248 16.244 -28.527 -56.760 1.00 0.00 TIP3 H +ATOM 52010 H2 TIP3 9248 15.562 -27.194 -56.525 1.00 0.00 TIP3 H +ATOM 52011 OH2 TIP3 9249 13.973 -25.235 -54.082 1.00 0.00 TIP3 O +ATOM 52012 H1 TIP3 9249 13.267 -24.865 -53.527 1.00 0.00 TIP3 H +ATOM 52013 H2 TIP3 9249 13.431 -25.587 -54.822 1.00 0.00 TIP3 H +ATOM 52014 OH2 TIP3 9250 15.995 -30.961 -65.032 1.00 0.00 TIP3 O +ATOM 52015 H1 TIP3 9250 15.316 -30.565 -65.605 1.00 0.00 TIP3 H +ATOM 52016 H2 TIP3 9250 15.899 -30.335 -64.286 1.00 0.00 TIP3 H +ATOM 52017 OH2 TIP3 9251 14.385 -33.911 65.921 1.00 0.00 TIP3 O +ATOM 52018 H1 TIP3 9251 14.549 -33.238 65.242 1.00 0.00 TIP3 H +ATOM 52019 H2 TIP3 9251 14.183 -34.717 65.398 1.00 0.00 TIP3 H +ATOM 52020 OH2 TIP3 9252 13.482 -32.345 -60.750 1.00 0.00 TIP3 O +ATOM 52021 H1 TIP3 9252 13.353 -33.299 -60.837 1.00 0.00 TIP3 H +ATOM 52022 H2 TIP3 9252 13.181 -32.161 -59.834 1.00 0.00 TIP3 H +ATOM 52023 OH2 TIP3 9253 -1.512 -30.191 -56.667 1.00 0.00 TIP3 O +ATOM 52024 H1 TIP3 9253 -1.377 -30.356 -57.637 1.00 0.00 TIP3 H +ATOM 52025 H2 TIP3 9253 -0.621 -30.454 -56.350 1.00 0.00 TIP3 H +ATOM 52026 OH2 TIP3 9254 14.367 -30.388 -51.035 1.00 0.00 TIP3 O +ATOM 52027 H1 TIP3 9254 14.977 -31.154 -50.964 1.00 0.00 TIP3 H +ATOM 52028 H2 TIP3 9254 14.976 -29.623 -51.070 1.00 0.00 TIP3 H +ATOM 52029 OH2 TIP3 9255 15.850 -32.526 -50.498 1.00 0.00 TIP3 O +ATOM 52030 H1 TIP3 9255 14.946 -32.896 -50.626 1.00 0.00 TIP3 H +ATOM 52031 H2 TIP3 9255 16.401 -33.329 -50.495 1.00 0.00 TIP3 H +ATOM 52032 OH2 TIP3 9256 13.480 -36.251 65.225 1.00 0.00 TIP3 O +ATOM 52033 H1 TIP3 9256 14.197 -36.777 65.620 1.00 0.00 TIP3 H +ATOM 52034 H2 TIP3 9256 12.781 -36.893 65.081 1.00 0.00 TIP3 H +ATOM 52035 OH2 TIP3 9257 13.103 -34.737 -62.328 1.00 0.00 TIP3 O +ATOM 52036 H1 TIP3 9257 13.431 -35.652 -62.191 1.00 0.00 TIP3 H +ATOM 52037 H2 TIP3 9257 13.903 -34.324 -62.702 1.00 0.00 TIP3 H +ATOM 52038 OH2 TIP3 9258 13.740 -34.237 -56.864 1.00 0.00 TIP3 O +ATOM 52039 H1 TIP3 9258 14.697 -33.990 -56.875 1.00 0.00 TIP3 H +ATOM 52040 H2 TIP3 9258 13.559 -34.109 -55.913 1.00 0.00 TIP3 H +ATOM 52041 OH2 TIP3 9259 13.896 -33.485 -54.090 1.00 0.00 TIP3 O +ATOM 52042 H1 TIP3 9259 12.973 -33.231 -53.838 1.00 0.00 TIP3 H +ATOM 52043 H2 TIP3 9259 14.278 -32.620 -54.325 1.00 0.00 TIP3 H +ATOM 52044 OH2 TIP3 9260 -1.887 -35.002 -50.506 1.00 0.00 TIP3 O +ATOM 52045 H1 TIP3 9260 -0.946 -35.211 -50.302 1.00 0.00 TIP3 H +ATOM 52046 H2 TIP3 9260 -2.298 -35.859 -50.291 1.00 0.00 TIP3 H +ATOM 52047 OH2 TIP3 9261 16.340 -39.444 -48.693 1.00 0.00 TIP3 O +ATOM 52048 H1 TIP3 9261 16.365 -40.146 -49.357 1.00 0.00 TIP3 H +ATOM 52049 H2 TIP3 9261 16.228 -38.663 -49.267 1.00 0.00 TIP3 H +ATOM 52050 OH2 TIP3 9262 13.747 -37.407 -62.225 1.00 0.00 TIP3 O +ATOM 52051 H1 TIP3 9262 14.001 -37.796 -61.357 1.00 0.00 TIP3 H +ATOM 52052 H2 TIP3 9262 13.131 -38.060 -62.631 1.00 0.00 TIP3 H +ATOM 52053 OH2 TIP3 9263 -0.740 -36.708 -57.693 1.00 0.00 TIP3 O +ATOM 52054 H1 TIP3 9263 -0.305 -37.511 -57.320 1.00 0.00 TIP3 H +ATOM 52055 H2 TIP3 9263 -0.111 -36.048 -57.347 1.00 0.00 TIP3 H +ATOM 52056 OH2 TIP3 9264 -2.426 -33.670 -56.720 1.00 0.00 TIP3 O +ATOM 52057 H1 TIP3 9264 -1.751 -33.900 -57.397 1.00 0.00 TIP3 H +ATOM 52058 H2 TIP3 9264 -1.957 -32.895 -56.367 1.00 0.00 TIP3 H +ATOM 52059 OH2 TIP3 9265 15.674 -37.431 -50.372 1.00 0.00 TIP3 O +ATOM 52060 H1 TIP3 9265 14.776 -37.040 -50.380 1.00 0.00 TIP3 H +ATOM 52061 H2 TIP3 9265 15.594 -37.870 -51.229 1.00 0.00 TIP3 H +ATOM 52062 OH2 TIP3 9266 15.706 -37.567 -65.757 1.00 0.00 TIP3 O +ATOM 52063 H1 TIP3 9266 16.192 -38.108 -66.404 1.00 0.00 TIP3 H +ATOM 52064 H2 TIP3 9266 16.332 -36.817 -65.653 1.00 0.00 TIP3 H +ATOM 52065 OH2 TIP3 9267 -2.097 -37.398 -62.498 1.00 0.00 TIP3 O +ATOM 52066 H1 TIP3 9267 -3.006 -37.224 -62.780 1.00 0.00 TIP3 H +ATOM 52067 H2 TIP3 9267 -1.585 -37.006 -63.236 1.00 0.00 TIP3 H +ATOM 52068 OH2 TIP3 9268 12.733 -22.507 -60.637 1.00 0.00 TIP3 O +ATOM 52069 H1 TIP3 9268 13.399 -22.774 -61.298 1.00 0.00 TIP3 H +ATOM 52070 H2 TIP3 9268 13.198 -21.911 -60.036 1.00 0.00 TIP3 H +ATOM 52071 OH2 TIP3 9269 -2.143 -38.112 -54.194 1.00 0.00 TIP3 O +ATOM 52072 H1 TIP3 9269 -2.370 -38.912 -53.740 1.00 0.00 TIP3 H +ATOM 52073 H2 TIP3 9269 -2.557 -38.115 -55.061 1.00 0.00 TIP3 H +ATOM 52074 OH2 TIP3 9270 0.175 -25.546 -50.173 1.00 0.00 TIP3 O +ATOM 52075 H1 TIP3 9270 -0.671 -25.331 -50.595 1.00 0.00 TIP3 H +ATOM 52076 H2 TIP3 9270 -0.093 -25.673 -49.258 1.00 0.00 TIP3 H +ATOM 52077 OH2 TIP3 9271 3.047 -24.549 -53.900 1.00 0.00 TIP3 O +ATOM 52078 H1 TIP3 9271 2.787 -23.637 -54.111 1.00 0.00 TIP3 H +ATOM 52079 H2 TIP3 9271 3.997 -24.475 -54.153 1.00 0.00 TIP3 H +ATOM 52080 OH2 TIP3 9272 7.377 -23.141 -50.954 1.00 0.00 TIP3 O +ATOM 52081 H1 TIP3 9272 7.520 -23.480 -50.045 1.00 0.00 TIP3 H +ATOM 52082 H2 TIP3 9272 8.269 -22.816 -51.218 1.00 0.00 TIP3 H +ATOM 52083 OH2 TIP3 9273 9.606 -21.809 -51.528 1.00 0.00 TIP3 O +ATOM 52084 H1 TIP3 9273 10.287 -22.370 -51.936 1.00 0.00 TIP3 H +ATOM 52085 H2 TIP3 9273 10.073 -21.394 -50.781 1.00 0.00 TIP3 H +ATOM 52086 OH2 TIP3 9274 14.450 -38.930 -52.346 1.00 0.00 TIP3 O +ATOM 52087 H1 TIP3 9274 13.704 -38.597 -52.889 1.00 0.00 TIP3 H +ATOM 52088 H2 TIP3 9274 14.949 -39.553 -52.836 1.00 0.00 TIP3 H +ATOM 52089 OH2 TIP3 9275 0.453 -21.315 -53.909 1.00 0.00 TIP3 O +ATOM 52090 H1 TIP3 9275 -0.278 -20.775 -54.254 1.00 0.00 TIP3 H +ATOM 52091 H2 TIP3 9275 0.197 -21.481 -52.990 1.00 0.00 TIP3 H +ATOM 52092 OH2 TIP3 9276 2.951 -21.737 -54.804 1.00 0.00 TIP3 O +ATOM 52093 H1 TIP3 9276 2.051 -21.556 -54.440 1.00 0.00 TIP3 H +ATOM 52094 H2 TIP3 9276 2.953 -21.129 -55.564 1.00 0.00 TIP3 H +ATOM 52095 OH2 TIP3 9277 7.350 -21.744 -55.452 1.00 0.00 TIP3 O +ATOM 52096 H1 TIP3 9277 7.251 -21.269 -56.285 1.00 0.00 TIP3 H +ATOM 52097 H2 TIP3 9277 7.810 -21.100 -54.886 1.00 0.00 TIP3 H +ATOM 52098 OH2 TIP3 9278 9.888 -22.706 -54.178 1.00 0.00 TIP3 O +ATOM 52099 H1 TIP3 9278 9.244 -22.910 -54.887 1.00 0.00 TIP3 H +ATOM 52100 H2 TIP3 9278 10.492 -22.136 -54.664 1.00 0.00 TIP3 H +ATOM 52101 OH2 TIP3 9279 12.570 -21.454 -54.400 1.00 0.00 TIP3 O +ATOM 52102 H1 TIP3 9279 12.507 -20.498 -54.631 1.00 0.00 TIP3 H +ATOM 52103 H2 TIP3 9279 12.709 -21.860 -55.280 1.00 0.00 TIP3 H +ATOM 52104 OH2 TIP3 9280 -0.058 -22.708 -56.967 1.00 0.00 TIP3 O +ATOM 52105 H1 TIP3 9280 -0.118 -23.121 -56.079 1.00 0.00 TIP3 H +ATOM 52106 H2 TIP3 9280 0.792 -23.064 -57.307 1.00 0.00 TIP3 H +ATOM 52107 OH2 TIP3 9281 2.028 -23.959 -58.281 1.00 0.00 TIP3 O +ATOM 52108 H1 TIP3 9281 1.877 -24.890 -58.028 1.00 0.00 TIP3 H +ATOM 52109 H2 TIP3 9281 2.890 -23.784 -57.842 1.00 0.00 TIP3 H +ATOM 52110 OH2 TIP3 9282 4.560 -23.498 -57.363 1.00 0.00 TIP3 O +ATOM 52111 H1 TIP3 9282 4.789 -24.401 -57.643 1.00 0.00 TIP3 H +ATOM 52112 H2 TIP3 9282 4.714 -23.516 -56.408 1.00 0.00 TIP3 H +ATOM 52113 OH2 TIP3 9283 8.048 -37.759 -58.430 1.00 0.00 TIP3 O +ATOM 52114 H1 TIP3 9283 7.456 -38.301 -57.849 1.00 0.00 TIP3 H +ATOM 52115 H2 TIP3 9283 8.564 -38.486 -58.782 1.00 0.00 TIP3 H +ATOM 52116 OH2 TIP3 9284 13.189 -38.987 -57.997 1.00 0.00 TIP3 O +ATOM 52117 H1 TIP3 9284 13.850 -39.073 -58.727 1.00 0.00 TIP3 H +ATOM 52118 H2 TIP3 9284 12.373 -39.427 -58.330 1.00 0.00 TIP3 H +ATOM 52119 OH2 TIP3 9285 14.866 -38.550 -60.070 1.00 0.00 TIP3 O +ATOM 52120 H1 TIP3 9285 15.615 -39.159 -60.128 1.00 0.00 TIP3 H +ATOM 52121 H2 TIP3 9285 15.352 -37.720 -59.800 1.00 0.00 TIP3 H +ATOM 52122 OH2 TIP3 9286 0.353 -39.194 -60.550 1.00 0.00 TIP3 O +ATOM 52123 H1 TIP3 9286 -0.412 -39.449 -61.070 1.00 0.00 TIP3 H +ATOM 52124 H2 TIP3 9286 0.818 -40.029 -60.385 1.00 0.00 TIP3 H +ATOM 52125 OH2 TIP3 9287 -0.431 -38.640 -64.253 1.00 0.00 TIP3 O +ATOM 52126 H1 TIP3 9287 -0.250 -38.504 -65.219 1.00 0.00 TIP3 H +ATOM 52127 H2 TIP3 9287 -1.394 -38.632 -64.207 1.00 0.00 TIP3 H +ATOM 52128 OH2 TIP3 9288 4.820 -39.017 -60.624 1.00 0.00 TIP3 O +ATOM 52129 H1 TIP3 9288 5.752 -38.810 -60.783 1.00 0.00 TIP3 H +ATOM 52130 H2 TIP3 9288 4.924 -39.415 -59.761 1.00 0.00 TIP3 H +ATOM 52131 OH2 TIP3 9289 10.554 -39.282 -58.914 1.00 0.00 TIP3 O +ATOM 52132 H1 TIP3 9289 10.361 -39.217 -59.867 1.00 0.00 TIP3 H +ATOM 52133 H2 TIP3 9289 10.266 -40.196 -58.725 1.00 0.00 TIP3 H +ATOM 52134 OH2 TIP3 9290 11.925 -39.180 -63.175 1.00 0.00 TIP3 O +ATOM 52135 H1 TIP3 9290 11.152 -38.648 -63.449 1.00 0.00 TIP3 H +ATOM 52136 H2 TIP3 9290 11.591 -40.090 -63.226 1.00 0.00 TIP3 H +ATOM 52137 OH2 TIP3 9291 -0.954 -23.497 -63.633 1.00 0.00 TIP3 O +ATOM 52138 H1 TIP3 9291 -1.543 -23.541 -64.419 1.00 0.00 TIP3 H +ATOM 52139 H2 TIP3 9291 -0.829 -22.536 -63.598 1.00 0.00 TIP3 H +ATOM 52140 OH2 TIP3 9292 0.955 -37.626 66.135 1.00 0.00 TIP3 O +ATOM 52141 H1 TIP3 9292 1.556 -37.954 65.470 1.00 0.00 TIP3 H +ATOM 52142 H2 TIP3 9292 1.601 -37.216 66.732 1.00 0.00 TIP3 H +ATOM 52143 OH2 TIP3 9293 5.969 -37.312 -63.695 1.00 0.00 TIP3 O +ATOM 52144 H1 TIP3 9293 6.328 -37.853 -62.979 1.00 0.00 TIP3 H +ATOM 52145 H2 TIP3 9293 6.118 -36.422 -63.294 1.00 0.00 TIP3 H +ATOM 52146 OH2 TIP3 9294 8.009 -21.853 -65.406 1.00 0.00 TIP3 O +ATOM 52147 H1 TIP3 9294 8.989 -21.935 -65.482 1.00 0.00 TIP3 H +ATOM 52148 H2 TIP3 9294 7.773 -22.649 -65.940 1.00 0.00 TIP3 H +ATOM 52149 OH2 TIP3 9295 14.712 -22.688 -62.625 1.00 0.00 TIP3 O +ATOM 52150 H1 TIP3 9295 14.448 -23.489 -63.138 1.00 0.00 TIP3 H +ATOM 52151 H2 TIP3 9295 14.582 -21.974 -63.278 1.00 0.00 TIP3 H +ATOM 52152 OH2 TIP3 9296 0.268 -38.550 -50.797 1.00 0.00 TIP3 O +ATOM 52153 H1 TIP3 9296 -0.049 -39.459 -50.628 1.00 0.00 TIP3 H +ATOM 52154 H2 TIP3 9296 1.206 -38.695 -50.607 1.00 0.00 TIP3 H +ATOM 52155 OH2 TIP3 9297 2.495 -39.144 -49.136 1.00 0.00 TIP3 O +ATOM 52156 H1 TIP3 9297 3.251 -39.431 -49.668 1.00 0.00 TIP3 H +ATOM 52157 H2 TIP3 9297 1.898 -39.926 -49.161 1.00 0.00 TIP3 H +ATOM 52158 OH2 TIP3 9298 0.864 -22.257 66.062 1.00 0.00 TIP3 O +ATOM 52159 H1 TIP3 9298 0.588 -22.092 66.969 1.00 0.00 TIP3 H +ATOM 52160 H2 TIP3 9298 1.675 -22.765 66.123 1.00 0.00 TIP3 H +ATOM 52161 OH2 TIP3 9299 10.823 40.582 -49.108 1.00 0.00 TIP3 O +ATOM 52162 H1 TIP3 9299 10.706 39.812 -48.527 1.00 0.00 TIP3 H +ATOM 52163 H2 TIP3 9299 11.632 40.308 -49.571 1.00 0.00 TIP3 H +ATOM 52164 OH2 TIP3 9300 13.882 -23.937 -50.480 1.00 0.00 TIP3 O +ATOM 52165 H1 TIP3 9300 13.157 -24.058 -51.135 1.00 0.00 TIP3 H +ATOM 52166 H2 TIP3 9300 13.815 -22.968 -50.355 1.00 0.00 TIP3 H +ATOM 52167 OH2 TIP3 9301 28.337 -30.078 -60.565 1.00 0.00 TIP3 O +ATOM 52168 H1 TIP3 9301 28.379 -29.089 -60.512 1.00 0.00 TIP3 H +ATOM 52169 H2 TIP3 9301 27.653 -30.201 -61.227 1.00 0.00 TIP3 H +ATOM 52170 OH2 TIP3 9302 27.225 -30.837 -57.064 1.00 0.00 TIP3 O +ATOM 52171 H1 TIP3 9302 27.257 -31.417 -56.281 1.00 0.00 TIP3 H +ATOM 52172 H2 TIP3 9302 26.837 -31.387 -57.749 1.00 0.00 TIP3 H +ATOM 52173 OH2 TIP3 9303 19.578 -31.116 -55.518 1.00 0.00 TIP3 O +ATOM 52174 H1 TIP3 9303 19.646 -31.811 -54.831 1.00 0.00 TIP3 H +ATOM 52175 H2 TIP3 9303 20.329 -30.554 -55.272 1.00 0.00 TIP3 H +ATOM 52176 OH2 TIP3 9304 30.946 -27.884 -58.728 1.00 0.00 TIP3 O +ATOM 52177 H1 TIP3 9304 30.527 -28.573 -58.199 1.00 0.00 TIP3 H +ATOM 52178 H2 TIP3 9304 30.942 -27.111 -58.126 1.00 0.00 TIP3 H +ATOM 52179 OH2 TIP3 9305 20.482 -26.670 -57.056 1.00 0.00 TIP3 O +ATOM 52180 H1 TIP3 9305 20.201 -27.562 -57.342 1.00 0.00 TIP3 H +ATOM 52181 H2 TIP3 9305 21.444 -26.826 -57.003 1.00 0.00 TIP3 H +ATOM 52182 OH2 TIP3 9306 17.185 -33.111 -61.554 1.00 0.00 TIP3 O +ATOM 52183 H1 TIP3 9306 16.719 -32.257 -61.593 1.00 0.00 TIP3 H +ATOM 52184 H2 TIP3 9306 16.616 -33.672 -62.099 1.00 0.00 TIP3 H +ATOM 52185 OH2 TIP3 9307 17.898 -30.886 -59.330 1.00 0.00 TIP3 O +ATOM 52186 H1 TIP3 9307 18.179 -31.732 -58.921 1.00 0.00 TIP3 H +ATOM 52187 H2 TIP3 9307 18.535 -30.759 -60.044 1.00 0.00 TIP3 H +ATOM 52188 OH2 TIP3 9308 28.176 -22.621 -58.054 1.00 0.00 TIP3 O +ATOM 52189 H1 TIP3 9308 28.545 -23.187 -58.778 1.00 0.00 TIP3 H +ATOM 52190 H2 TIP3 9308 27.801 -23.273 -57.469 1.00 0.00 TIP3 H +ATOM 52191 OH2 TIP3 9309 25.602 -28.460 -56.533 1.00 0.00 TIP3 O +ATOM 52192 H1 TIP3 9309 25.960 -29.021 -57.225 1.00 0.00 TIP3 H +ATOM 52193 H2 TIP3 9309 26.429 -28.206 -56.080 1.00 0.00 TIP3 H +ATOM 52194 OH2 TIP3 9310 34.200 -36.791 -55.881 1.00 0.00 TIP3 O +ATOM 52195 H1 TIP3 9310 34.345 -36.140 -55.151 1.00 0.00 TIP3 H +ATOM 52196 H2 TIP3 9310 34.760 -36.389 -56.561 1.00 0.00 TIP3 H +ATOM 52197 OH2 TIP3 9311 28.752 -33.957 -56.238 1.00 0.00 TIP3 O +ATOM 52198 H1 TIP3 9311 28.965 -34.914 -56.203 1.00 0.00 TIP3 H +ATOM 52199 H2 TIP3 9311 28.689 -33.828 -57.198 1.00 0.00 TIP3 H +ATOM 52200 OH2 TIP3 9312 21.910 -35.850 -59.101 1.00 0.00 TIP3 O +ATOM 52201 H1 TIP3 9312 21.986 -35.026 -59.611 1.00 0.00 TIP3 H +ATOM 52202 H2 TIP3 9312 21.526 -36.450 -59.777 1.00 0.00 TIP3 H +ATOM 52203 OH2 TIP3 9313 29.608 -35.740 -60.661 1.00 0.00 TIP3 O +ATOM 52204 H1 TIP3 9313 30.235 -36.109 -59.994 1.00 0.00 TIP3 H +ATOM 52205 H2 TIP3 9313 30.232 -35.229 -61.193 1.00 0.00 TIP3 H +ATOM 52206 OH2 TIP3 9314 18.482 -33.420 -58.290 1.00 0.00 TIP3 O +ATOM 52207 H1 TIP3 9314 19.148 -33.961 -57.823 1.00 0.00 TIP3 H +ATOM 52208 H2 TIP3 9314 18.625 -33.735 -59.199 1.00 0.00 TIP3 H +ATOM 52209 OH2 TIP3 9315 23.725 -31.906 -59.035 1.00 0.00 TIP3 O +ATOM 52210 H1 TIP3 9315 24.184 -32.532 -58.450 1.00 0.00 TIP3 H +ATOM 52211 H2 TIP3 9315 23.092 -32.507 -59.488 1.00 0.00 TIP3 H +ATOM 52212 OH2 TIP3 9316 34.569 -35.402 -53.593 1.00 0.00 TIP3 O +ATOM 52213 H1 TIP3 9316 34.080 -34.569 -53.778 1.00 0.00 TIP3 H +ATOM 52214 H2 TIP3 9316 34.669 -35.366 -52.636 1.00 0.00 TIP3 H +ATOM 52215 OH2 TIP3 9317 20.852 -36.881 -55.024 1.00 0.00 TIP3 O +ATOM 52216 H1 TIP3 9317 20.503 -36.370 -55.785 1.00 0.00 TIP3 H +ATOM 52217 H2 TIP3 9317 20.166 -36.696 -54.340 1.00 0.00 TIP3 H +ATOM 52218 OH2 TIP3 9318 28.047 -27.529 -61.477 1.00 0.00 TIP3 O +ATOM 52219 H1 TIP3 9318 27.799 -27.671 -62.398 1.00 0.00 TIP3 H +ATOM 52220 H2 TIP3 9318 27.749 -26.602 -61.348 1.00 0.00 TIP3 H +ATOM 52221 OH2 TIP3 9319 23.286 -29.313 -54.830 1.00 0.00 TIP3 O +ATOM 52222 H1 TIP3 9319 22.610 -28.658 -54.553 1.00 0.00 TIP3 H +ATOM 52223 H2 TIP3 9319 24.006 -28.723 -55.111 1.00 0.00 TIP3 H +ATOM 52224 OH2 TIP3 9320 31.448 -36.371 -58.715 1.00 0.00 TIP3 O +ATOM 52225 H1 TIP3 9320 31.240 -37.174 -58.214 1.00 0.00 TIP3 H +ATOM 52226 H2 TIP3 9320 32.149 -36.003 -58.162 1.00 0.00 TIP3 H +ATOM 52227 OH2 TIP3 9321 20.379 -35.068 -57.020 1.00 0.00 TIP3 O +ATOM 52228 H1 TIP3 9321 21.013 -34.420 -56.644 1.00 0.00 TIP3 H +ATOM 52229 H2 TIP3 9321 20.915 -35.491 -57.738 1.00 0.00 TIP3 H +ATOM 52230 OH2 TIP3 9322 21.762 -27.302 -54.001 1.00 0.00 TIP3 O +ATOM 52231 H1 TIP3 9322 21.715 -26.364 -54.276 1.00 0.00 TIP3 H +ATOM 52232 H2 TIP3 9322 20.898 -27.380 -53.518 1.00 0.00 TIP3 H +ATOM 52233 OH2 TIP3 9323 17.818 -27.737 -63.169 1.00 0.00 TIP3 O +ATOM 52234 H1 TIP3 9323 17.603 -27.352 -64.042 1.00 0.00 TIP3 H +ATOM 52235 H2 TIP3 9323 17.911 -26.928 -62.629 1.00 0.00 TIP3 H +ATOM 52236 OH2 TIP3 9324 31.418 -26.011 -56.411 1.00 0.00 TIP3 O +ATOM 52237 H1 TIP3 9324 30.456 -25.868 -56.299 1.00 0.00 TIP3 H +ATOM 52238 H2 TIP3 9324 31.703 -25.112 -56.675 1.00 0.00 TIP3 H +ATOM 52239 OH2 TIP3 9325 31.809 -37.631 -54.830 1.00 0.00 TIP3 O +ATOM 52240 H1 TIP3 9325 31.033 -37.193 -55.205 1.00 0.00 TIP3 H +ATOM 52241 H2 TIP3 9325 32.474 -37.424 -55.527 1.00 0.00 TIP3 H +ATOM 52242 OH2 TIP3 9326 24.739 -39.602 -57.621 1.00 0.00 TIP3 O +ATOM 52243 H1 TIP3 9326 24.644 -40.529 -57.401 1.00 0.00 TIP3 H +ATOM 52244 H2 TIP3 9326 23.911 -39.244 -57.239 1.00 0.00 TIP3 H +ATOM 52245 OH2 TIP3 9327 30.276 -24.524 -59.394 1.00 0.00 TIP3 O +ATOM 52246 H1 TIP3 9327 30.168 -25.073 -60.183 1.00 0.00 TIP3 H +ATOM 52247 H2 TIP3 9327 30.044 -23.676 -59.838 1.00 0.00 TIP3 H +ATOM 52248 OH2 TIP3 9328 31.031 -26.359 -61.329 1.00 0.00 TIP3 O +ATOM 52249 H1 TIP3 9328 30.613 -27.022 -61.890 1.00 0.00 TIP3 H +ATOM 52250 H2 TIP3 9328 30.959 -26.769 -60.454 1.00 0.00 TIP3 H +ATOM 52251 OH2 TIP3 9329 32.514 -27.673 -52.801 1.00 0.00 TIP3 O +ATOM 52252 H1 TIP3 9329 32.659 -28.372 -53.481 1.00 0.00 TIP3 H +ATOM 52253 H2 TIP3 9329 32.757 -26.875 -53.310 1.00 0.00 TIP3 H +ATOM 52254 OH2 TIP3 9330 26.990 -30.865 -63.059 1.00 0.00 TIP3 O +ATOM 52255 H1 TIP3 9330 26.336 -30.204 -63.386 1.00 0.00 TIP3 H +ATOM 52256 H2 TIP3 9330 27.763 -30.755 -63.637 1.00 0.00 TIP3 H +ATOM 52257 OH2 TIP3 9331 27.188 -32.241 -65.975 1.00 0.00 TIP3 O +ATOM 52258 H1 TIP3 9331 27.821 -32.437 -65.272 1.00 0.00 TIP3 H +ATOM 52259 H2 TIP3 9331 27.307 -32.982 -66.591 1.00 0.00 TIP3 H +ATOM 52260 OH2 TIP3 9332 34.330 -31.447 -54.859 1.00 0.00 TIP3 O +ATOM 52261 H1 TIP3 9332 33.784 -30.642 -54.734 1.00 0.00 TIP3 H +ATOM 52262 H2 TIP3 9332 34.911 -31.139 -55.580 1.00 0.00 TIP3 H +ATOM 52263 OH2 TIP3 9333 30.451 -30.713 -62.124 1.00 0.00 TIP3 O +ATOM 52264 H1 TIP3 9333 29.795 -30.369 -61.478 1.00 0.00 TIP3 H +ATOM 52265 H2 TIP3 9333 31.042 -31.251 -61.561 1.00 0.00 TIP3 H +ATOM 52266 OH2 TIP3 9334 30.410 -32.479 -52.950 1.00 0.00 TIP3 O +ATOM 52267 H1 TIP3 9334 30.412 -31.647 -52.451 1.00 0.00 TIP3 H +ATOM 52268 H2 TIP3 9334 29.813 -32.201 -53.674 1.00 0.00 TIP3 H +ATOM 52269 OH2 TIP3 9335 22.119 -29.959 -60.216 1.00 0.00 TIP3 O +ATOM 52270 H1 TIP3 9335 21.769 -30.318 -61.070 1.00 0.00 TIP3 H +ATOM 52271 H2 TIP3 9335 22.690 -30.674 -59.879 1.00 0.00 TIP3 H +ATOM 52272 OH2 TIP3 9336 23.387 -26.601 -57.516 1.00 0.00 TIP3 O +ATOM 52273 H1 TIP3 9336 23.412 -27.069 -58.363 1.00 0.00 TIP3 H +ATOM 52274 H2 TIP3 9336 24.195 -26.942 -57.086 1.00 0.00 TIP3 H +ATOM 52275 OH2 TIP3 9337 22.434 -31.243 -56.529 1.00 0.00 TIP3 O +ATOM 52276 H1 TIP3 9337 22.926 -31.083 -57.347 1.00 0.00 TIP3 H +ATOM 52277 H2 TIP3 9337 22.797 -30.546 -55.931 1.00 0.00 TIP3 H +ATOM 52278 OH2 TIP3 9338 28.851 -25.624 -55.818 1.00 0.00 TIP3 O +ATOM 52279 H1 TIP3 9338 28.566 -24.990 -55.149 1.00 0.00 TIP3 H +ATOM 52280 H2 TIP3 9338 28.610 -26.485 -55.417 1.00 0.00 TIP3 H +ATOM 52281 OH2 TIP3 9339 23.405 -26.711 -51.895 1.00 0.00 TIP3 O +ATOM 52282 H1 TIP3 9339 22.926 -26.156 -51.244 1.00 0.00 TIP3 H +ATOM 52283 H2 TIP3 9339 22.689 -26.982 -52.513 1.00 0.00 TIP3 H +ATOM 52284 OH2 TIP3 9340 29.353 -31.307 -64.433 1.00 0.00 TIP3 O +ATOM 52285 H1 TIP3 9340 29.902 -31.259 -63.604 1.00 0.00 TIP3 H +ATOM 52286 H2 TIP3 9340 29.989 -30.956 -65.091 1.00 0.00 TIP3 H +ATOM 52287 OH2 TIP3 9341 20.334 -30.620 -52.742 1.00 0.00 TIP3 O +ATOM 52288 H1 TIP3 9341 20.427 -29.975 -52.014 1.00 0.00 TIP3 H +ATOM 52289 H2 TIP3 9341 19.377 -30.558 -52.874 1.00 0.00 TIP3 H +ATOM 52290 OH2 TIP3 9342 26.492 -25.006 -60.757 1.00 0.00 TIP3 O +ATOM 52291 H1 TIP3 9342 27.290 -24.658 -60.317 1.00 0.00 TIP3 H +ATOM 52292 H2 TIP3 9342 26.416 -24.213 -61.321 1.00 0.00 TIP3 H +ATOM 52293 OH2 TIP3 9343 21.463 -24.448 -51.303 1.00 0.00 TIP3 O +ATOM 52294 H1 TIP3 9343 21.503 -24.894 -52.154 1.00 0.00 TIP3 H +ATOM 52295 H2 TIP3 9343 20.803 -24.974 -50.802 1.00 0.00 TIP3 H +ATOM 52296 OH2 TIP3 9344 33.195 -39.621 -64.520 1.00 0.00 TIP3 O +ATOM 52297 H1 TIP3 9344 32.245 -39.631 -64.296 1.00 0.00 TIP3 H +ATOM 52298 H2 TIP3 9344 33.306 -38.795 -65.015 1.00 0.00 TIP3 H +ATOM 52299 OH2 TIP3 9345 21.073 -30.968 -62.584 1.00 0.00 TIP3 O +ATOM 52300 H1 TIP3 9345 20.771 -30.181 -63.086 1.00 0.00 TIP3 H +ATOM 52301 H2 TIP3 9345 20.442 -31.639 -62.862 1.00 0.00 TIP3 H +ATOM 52302 OH2 TIP3 9346 34.182 -25.364 66.022 1.00 0.00 TIP3 O +ATOM 52303 H1 TIP3 9346 34.342 -24.424 66.211 1.00 0.00 TIP3 H +ATOM 52304 H2 TIP3 9346 35.098 -25.700 66.010 1.00 0.00 TIP3 H +ATOM 52305 OH2 TIP3 9347 17.156 -28.493 -53.655 1.00 0.00 TIP3 O +ATOM 52306 H1 TIP3 9347 16.713 -28.588 -54.518 1.00 0.00 TIP3 H +ATOM 52307 H2 TIP3 9347 17.271 -29.442 -53.448 1.00 0.00 TIP3 H +ATOM 52308 OH2 TIP3 9348 16.901 -25.770 -56.908 1.00 0.00 TIP3 O +ATOM 52309 H1 TIP3 9348 17.857 -25.893 -56.925 1.00 0.00 TIP3 H +ATOM 52310 H2 TIP3 9348 16.830 -24.939 -56.421 1.00 0.00 TIP3 H +ATOM 52311 OH2 TIP3 9349 35.077 -25.278 -51.122 1.00 0.00 TIP3 O +ATOM 52312 H1 TIP3 9349 35.080 -26.251 -51.266 1.00 0.00 TIP3 H +ATOM 52313 H2 TIP3 9349 34.178 -25.193 -50.758 1.00 0.00 TIP3 H +ATOM 52314 OH2 TIP3 9350 26.101 -25.518 -52.399 1.00 0.00 TIP3 O +ATOM 52315 H1 TIP3 9350 26.140 -24.703 -51.847 1.00 0.00 TIP3 H +ATOM 52316 H2 TIP3 9350 25.247 -25.916 -52.119 1.00 0.00 TIP3 H +ATOM 52317 OH2 TIP3 9351 26.165 -21.693 -62.702 1.00 0.00 TIP3 O +ATOM 52318 H1 TIP3 9351 26.505 -21.756 -63.602 1.00 0.00 TIP3 H +ATOM 52319 H2 TIP3 9351 26.611 -20.895 -62.357 1.00 0.00 TIP3 H +ATOM 52320 OH2 TIP3 9352 20.184 -22.883 -60.704 1.00 0.00 TIP3 O +ATOM 52321 H1 TIP3 9352 20.354 -23.307 -59.830 1.00 0.00 TIP3 H +ATOM 52322 H2 TIP3 9352 19.356 -23.335 -60.948 1.00 0.00 TIP3 H +ATOM 52323 OH2 TIP3 9353 29.468 -22.609 -65.971 1.00 0.00 TIP3 O +ATOM 52324 H1 TIP3 9353 30.084 -23.357 -66.160 1.00 0.00 TIP3 H +ATOM 52325 H2 TIP3 9353 29.595 -22.628 -64.983 1.00 0.00 TIP3 H +ATOM 52326 OH2 TIP3 9354 29.538 -22.566 -63.454 1.00 0.00 TIP3 O +ATOM 52327 H1 TIP3 9354 28.705 -22.362 -62.960 1.00 0.00 TIP3 H +ATOM 52328 H2 TIP3 9354 29.850 -23.095 -62.693 1.00 0.00 TIP3 H +ATOM 52329 OH2 TIP3 9355 32.209 -33.606 -50.710 1.00 0.00 TIP3 O +ATOM 52330 H1 TIP3 9355 31.848 -33.068 -51.438 1.00 0.00 TIP3 H +ATOM 52331 H2 TIP3 9355 32.281 -34.463 -51.143 1.00 0.00 TIP3 H +ATOM 52332 OH2 TIP3 9356 19.465 -27.210 -52.760 1.00 0.00 TIP3 O +ATOM 52333 H1 TIP3 9356 19.668 -27.517 -51.844 1.00 0.00 TIP3 H +ATOM 52334 H2 TIP3 9356 18.578 -27.581 -52.926 1.00 0.00 TIP3 H +ATOM 52335 OH2 TIP3 9357 22.247 -38.667 -56.765 1.00 0.00 TIP3 O +ATOM 52336 H1 TIP3 9357 21.365 -38.839 -57.161 1.00 0.00 TIP3 H +ATOM 52337 H2 TIP3 9357 22.004 -37.899 -56.230 1.00 0.00 TIP3 H +ATOM 52338 OH2 TIP3 9358 26.775 -38.807 -53.268 1.00 0.00 TIP3 O +ATOM 52339 H1 TIP3 9358 27.143 -39.458 -52.676 1.00 0.00 TIP3 H +ATOM 52340 H2 TIP3 9358 25.842 -39.102 -53.372 1.00 0.00 TIP3 H +ATOM 52341 OH2 TIP3 9359 30.062 -35.249 -52.463 1.00 0.00 TIP3 O +ATOM 52342 H1 TIP3 9359 29.363 -35.400 -51.789 1.00 0.00 TIP3 H +ATOM 52343 H2 TIP3 9359 29.898 -34.341 -52.789 1.00 0.00 TIP3 H +ATOM 52344 OH2 TIP3 9360 30.773 -30.336 65.780 1.00 0.00 TIP3 O +ATOM 52345 H1 TIP3 9360 30.816 -30.514 64.823 1.00 0.00 TIP3 H +ATOM 52346 H2 TIP3 9360 31.636 -29.856 65.828 1.00 0.00 TIP3 H +ATOM 52347 OH2 TIP3 9361 26.495 -36.498 -65.970 1.00 0.00 TIP3 O +ATOM 52348 H1 TIP3 9361 26.081 -36.491 -65.095 1.00 0.00 TIP3 H +ATOM 52349 H2 TIP3 9361 26.143 -37.353 -66.253 1.00 0.00 TIP3 H +ATOM 52350 OH2 TIP3 9362 22.210 -33.726 -55.500 1.00 0.00 TIP3 O +ATOM 52351 H1 TIP3 9362 21.475 -33.714 -54.860 1.00 0.00 TIP3 H +ATOM 52352 H2 TIP3 9362 22.159 -32.824 -55.888 1.00 0.00 TIP3 H +ATOM 52353 OH2 TIP3 9363 22.210 -33.633 -60.712 1.00 0.00 TIP3 O +ATOM 52354 H1 TIP3 9363 21.256 -33.850 -60.806 1.00 0.00 TIP3 H +ATOM 52355 H2 TIP3 9363 22.521 -33.907 -61.605 1.00 0.00 TIP3 H +ATOM 52356 OH2 TIP3 9364 27.741 -33.070 -61.970 1.00 0.00 TIP3 O +ATOM 52357 H1 TIP3 9364 27.410 -32.263 -62.424 1.00 0.00 TIP3 H +ATOM 52358 H2 TIP3 9364 28.445 -33.355 -62.585 1.00 0.00 TIP3 H +ATOM 52359 OH2 TIP3 9365 26.774 -32.899 -50.581 1.00 0.00 TIP3 O +ATOM 52360 H1 TIP3 9365 26.241 -33.644 -50.208 1.00 0.00 TIP3 H +ATOM 52361 H2 TIP3 9365 27.593 -32.971 -50.065 1.00 0.00 TIP3 H +ATOM 52362 OH2 TIP3 9366 28.627 -33.602 -59.069 1.00 0.00 TIP3 O +ATOM 52363 H1 TIP3 9366 28.607 -33.038 -59.851 1.00 0.00 TIP3 H +ATOM 52364 H2 TIP3 9366 28.852 -34.462 -59.478 1.00 0.00 TIP3 H +ATOM 52365 OH2 TIP3 9367 19.867 -33.500 -53.896 1.00 0.00 TIP3 O +ATOM 52366 H1 TIP3 9367 19.981 -33.089 -53.023 1.00 0.00 TIP3 H +ATOM 52367 H2 TIP3 9367 19.432 -34.335 -53.661 1.00 0.00 TIP3 H +ATOM 52368 OH2 TIP3 9368 23.201 -35.963 65.302 1.00 0.00 TIP3 O +ATOM 52369 H1 TIP3 9368 22.757 -36.563 65.918 1.00 0.00 TIP3 H +ATOM 52370 H2 TIP3 9368 22.473 -35.727 64.712 1.00 0.00 TIP3 H +ATOM 52371 OH2 TIP3 9369 16.433 -36.455 -59.886 1.00 0.00 TIP3 O +ATOM 52372 H1 TIP3 9369 17.123 -36.341 -59.199 1.00 0.00 TIP3 H +ATOM 52373 H2 TIP3 9369 16.960 -36.711 -60.656 1.00 0.00 TIP3 H +ATOM 52374 OH2 TIP3 9370 17.688 -35.693 -64.492 1.00 0.00 TIP3 O +ATOM 52375 H1 TIP3 9370 18.271 -35.104 -65.023 1.00 0.00 TIP3 H +ATOM 52376 H2 TIP3 9370 17.067 -35.003 -64.188 1.00 0.00 TIP3 H +ATOM 52377 OH2 TIP3 9371 27.894 -32.050 -54.580 1.00 0.00 TIP3 O +ATOM 52378 H1 TIP3 9371 28.328 -32.767 -55.094 1.00 0.00 TIP3 H +ATOM 52379 H2 TIP3 9371 27.432 -32.555 -53.887 1.00 0.00 TIP3 H +ATOM 52380 OH2 TIP3 9372 24.787 -35.858 -59.625 1.00 0.00 TIP3 O +ATOM 52381 H1 TIP3 9372 23.857 -36.125 -59.455 1.00 0.00 TIP3 H +ATOM 52382 H2 TIP3 9372 25.219 -36.314 -58.879 1.00 0.00 TIP3 H +ATOM 52383 OH2 TIP3 9373 19.541 -34.525 -60.777 1.00 0.00 TIP3 O +ATOM 52384 H1 TIP3 9373 18.691 -34.358 -61.237 1.00 0.00 TIP3 H +ATOM 52385 H2 TIP3 9373 19.846 -35.338 -61.221 1.00 0.00 TIP3 H +ATOM 52386 OH2 TIP3 9374 23.153 -34.416 -63.139 1.00 0.00 TIP3 O +ATOM 52387 H1 TIP3 9374 24.123 -34.374 -63.070 1.00 0.00 TIP3 H +ATOM 52388 H2 TIP3 9374 22.896 -33.835 -63.893 1.00 0.00 TIP3 H +ATOM 52389 OH2 TIP3 9375 29.154 -36.806 -56.469 1.00 0.00 TIP3 O +ATOM 52390 H1 TIP3 9375 28.470 -36.772 -55.769 1.00 0.00 TIP3 H +ATOM 52391 H2 TIP3 9375 28.673 -37.162 -57.230 1.00 0.00 TIP3 H +ATOM 52392 OH2 TIP3 9376 21.969 -33.206 -65.338 1.00 0.00 TIP3 O +ATOM 52393 H1 TIP3 9376 21.404 -33.639 -65.995 1.00 0.00 TIP3 H +ATOM 52394 H2 TIP3 9376 22.704 -33.038 -65.953 1.00 0.00 TIP3 H +ATOM 52395 OH2 TIP3 9377 32.406 -21.282 -50.142 1.00 0.00 TIP3 O +ATOM 52396 H1 TIP3 9377 32.539 -20.772 -50.975 1.00 0.00 TIP3 H +ATOM 52397 H2 TIP3 9377 32.992 -20.818 -49.527 1.00 0.00 TIP3 H +ATOM 52398 OH2 TIP3 9378 20.008 -28.690 -50.515 1.00 0.00 TIP3 O +ATOM 52399 H1 TIP3 9378 20.757 -28.477 -49.921 1.00 0.00 TIP3 H +ATOM 52400 H2 TIP3 9378 19.274 -28.642 -49.871 1.00 0.00 TIP3 H +ATOM 52401 OH2 TIP3 9379 26.028 -33.361 -57.813 1.00 0.00 TIP3 O +ATOM 52402 H1 TIP3 9379 26.707 -33.958 -58.154 1.00 0.00 TIP3 H +ATOM 52403 H2 TIP3 9379 25.827 -33.810 -56.970 1.00 0.00 TIP3 H +ATOM 52404 OH2 TIP3 9380 20.977 -37.146 -61.361 1.00 0.00 TIP3 O +ATOM 52405 H1 TIP3 9380 20.676 -38.064 -61.304 1.00 0.00 TIP3 H +ATOM 52406 H2 TIP3 9380 21.803 -37.260 -61.855 1.00 0.00 TIP3 H +ATOM 52407 OH2 TIP3 9381 24.699 -34.923 -55.425 1.00 0.00 TIP3 O +ATOM 52408 H1 TIP3 9381 23.838 -34.480 -55.266 1.00 0.00 TIP3 H +ATOM 52409 H2 TIP3 9381 25.236 -34.629 -54.667 1.00 0.00 TIP3 H +ATOM 52410 OH2 TIP3 9382 25.287 -28.829 -63.629 1.00 0.00 TIP3 O +ATOM 52411 H1 TIP3 9382 24.435 -29.212 -63.944 1.00 0.00 TIP3 H +ATOM 52412 H2 TIP3 9382 25.006 -28.544 -62.734 1.00 0.00 TIP3 H +ATOM 52413 OH2 TIP3 9383 32.462 -29.506 -54.850 1.00 0.00 TIP3 O +ATOM 52414 H1 TIP3 9383 32.990 -29.022 -55.524 1.00 0.00 TIP3 H +ATOM 52415 H2 TIP3 9383 31.598 -29.544 -55.307 1.00 0.00 TIP3 H +ATOM 52416 OH2 TIP3 9384 29.076 -36.008 -65.333 1.00 0.00 TIP3 O +ATOM 52417 H1 TIP3 9384 28.165 -35.825 -65.648 1.00 0.00 TIP3 H +ATOM 52418 H2 TIP3 9384 29.411 -35.138 -65.062 1.00 0.00 TIP3 H +ATOM 52419 OH2 TIP3 9385 26.723 -28.433 -52.393 1.00 0.00 TIP3 O +ATOM 52420 H1 TIP3 9385 26.357 -28.899 -51.629 1.00 0.00 TIP3 H +ATOM 52421 H2 TIP3 9385 26.402 -27.535 -52.260 1.00 0.00 TIP3 H +ATOM 52422 OH2 TIP3 9386 29.786 -33.934 -63.801 1.00 0.00 TIP3 O +ATOM 52423 H1 TIP3 9386 30.665 -34.182 -63.420 1.00 0.00 TIP3 H +ATOM 52424 H2 TIP3 9386 29.995 -33.185 -64.366 1.00 0.00 TIP3 H +ATOM 52425 OH2 TIP3 9387 20.369 -29.335 -57.875 1.00 0.00 TIP3 O +ATOM 52426 H1 TIP3 9387 21.002 -29.439 -58.608 1.00 0.00 TIP3 H +ATOM 52427 H2 TIP3 9387 20.415 -30.186 -57.404 1.00 0.00 TIP3 H +ATOM 52428 OH2 TIP3 9388 27.332 -27.358 -64.583 1.00 0.00 TIP3 O +ATOM 52429 H1 TIP3 9388 27.034 -26.460 -64.293 1.00 0.00 TIP3 H +ATOM 52430 H2 TIP3 9388 26.549 -27.887 -64.286 1.00 0.00 TIP3 H +ATOM 52431 OH2 TIP3 9389 17.339 -30.967 -52.579 1.00 0.00 TIP3 O +ATOM 52432 H1 TIP3 9389 17.450 -31.430 -51.729 1.00 0.00 TIP3 H +ATOM 52433 H2 TIP3 9389 16.724 -31.550 -53.064 1.00 0.00 TIP3 H +ATOM 52434 OH2 TIP3 9390 24.366 -31.416 -50.471 1.00 0.00 TIP3 O +ATOM 52435 H1 TIP3 9390 24.023 -31.767 -51.305 1.00 0.00 TIP3 H +ATOM 52436 H2 TIP3 9390 25.282 -31.758 -50.480 1.00 0.00 TIP3 H +ATOM 52437 OH2 TIP3 9391 29.071 -26.027 -52.463 1.00 0.00 TIP3 O +ATOM 52438 H1 TIP3 9391 28.137 -25.890 -52.695 1.00 0.00 TIP3 H +ATOM 52439 H2 TIP3 9391 29.021 -25.752 -51.524 1.00 0.00 TIP3 H +ATOM 52440 OH2 TIP3 9392 34.646 -33.879 -64.017 1.00 0.00 TIP3 O +ATOM 52441 H1 TIP3 9392 34.155 -34.178 -64.816 1.00 0.00 TIP3 H +ATOM 52442 H2 TIP3 9392 34.820 -32.960 -64.314 1.00 0.00 TIP3 H +ATOM 52443 OH2 TIP3 9393 34.681 -28.024 -51.262 1.00 0.00 TIP3 O +ATOM 52444 H1 TIP3 9393 33.792 -27.863 -51.662 1.00 0.00 TIP3 H +ATOM 52445 H2 TIP3 9393 35.226 -28.121 -52.082 1.00 0.00 TIP3 H +ATOM 52446 OH2 TIP3 9394 33.110 -25.130 -63.698 1.00 0.00 TIP3 O +ATOM 52447 H1 TIP3 9394 32.582 -25.883 -63.399 1.00 0.00 TIP3 H +ATOM 52448 H2 TIP3 9394 33.300 -25.297 -64.639 1.00 0.00 TIP3 H +ATOM 52449 OH2 TIP3 9395 30.213 -30.238 -56.580 1.00 0.00 TIP3 O +ATOM 52450 H1 TIP3 9395 29.273 -30.438 -56.685 1.00 0.00 TIP3 H +ATOM 52451 H2 TIP3 9395 30.641 -30.983 -57.048 1.00 0.00 TIP3 H +ATOM 52452 OH2 TIP3 9396 22.723 -25.915 -60.466 1.00 0.00 TIP3 O +ATOM 52453 H1 TIP3 9396 23.236 -25.111 -60.675 1.00 0.00 TIP3 H +ATOM 52454 H2 TIP3 9396 21.857 -25.669 -60.819 1.00 0.00 TIP3 H +ATOM 52455 OH2 TIP3 9397 18.521 -30.948 -66.041 1.00 0.00 TIP3 O +ATOM 52456 H1 TIP3 9397 19.099 -30.428 -65.460 1.00 0.00 TIP3 H +ATOM 52457 H2 TIP3 9397 17.653 -30.819 -65.618 1.00 0.00 TIP3 H +ATOM 52458 OH2 TIP3 9398 24.127 -28.245 -60.986 1.00 0.00 TIP3 O +ATOM 52459 H1 TIP3 9398 23.814 -27.319 -60.887 1.00 0.00 TIP3 H +ATOM 52460 H2 TIP3 9398 23.413 -28.727 -60.521 1.00 0.00 TIP3 H +ATOM 52461 OH2 TIP3 9399 24.579 -24.041 -54.514 1.00 0.00 TIP3 O +ATOM 52462 H1 TIP3 9399 25.084 -23.275 -54.835 1.00 0.00 TIP3 H +ATOM 52463 H2 TIP3 9399 25.218 -24.412 -53.878 1.00 0.00 TIP3 H +ATOM 52464 OH2 TIP3 9400 22.812 -23.296 -61.406 1.00 0.00 TIP3 O +ATOM 52465 H1 TIP3 9400 21.860 -23.130 -61.235 1.00 0.00 TIP3 H +ATOM 52466 H2 TIP3 9400 23.224 -22.458 -61.109 1.00 0.00 TIP3 H +ATOM 52467 OH2 TIP3 9401 28.063 -28.090 -54.971 1.00 0.00 TIP3 O +ATOM 52468 H1 TIP3 9401 27.800 -28.252 -54.038 1.00 0.00 TIP3 H +ATOM 52469 H2 TIP3 9401 28.728 -28.779 -55.130 1.00 0.00 TIP3 H +ATOM 52470 OH2 TIP3 9402 30.348 -27.141 -65.879 1.00 0.00 TIP3 O +ATOM 52471 H1 TIP3 9402 30.728 -27.465 -65.029 1.00 0.00 TIP3 H +ATOM 52472 H2 TIP3 9402 29.420 -27.079 -65.647 1.00 0.00 TIP3 H +ATOM 52473 OH2 TIP3 9403 30.965 -23.470 -52.501 1.00 0.00 TIP3 O +ATOM 52474 H1 TIP3 9403 30.224 -23.949 -52.920 1.00 0.00 TIP3 H +ATOM 52475 H2 TIP3 9403 31.112 -22.781 -53.189 1.00 0.00 TIP3 H +ATOM 52476 OH2 TIP3 9404 34.965 -22.591 -65.564 1.00 0.00 TIP3 O +ATOM 52477 H1 TIP3 9404 35.634 -21.908 -65.754 1.00 0.00 TIP3 H +ATOM 52478 H2 TIP3 9404 34.229 -22.000 -65.273 1.00 0.00 TIP3 H +ATOM 52479 OH2 TIP3 9405 19.032 -36.264 -53.033 1.00 0.00 TIP3 O +ATOM 52480 H1 TIP3 9405 18.134 -35.899 -53.056 1.00 0.00 TIP3 H +ATOM 52481 H2 TIP3 9405 18.888 -37.119 -52.607 1.00 0.00 TIP3 H +ATOM 52482 OH2 TIP3 9406 31.221 -28.412 -63.616 1.00 0.00 TIP3 O +ATOM 52483 H1 TIP3 9406 31.021 -29.163 -63.025 1.00 0.00 TIP3 H +ATOM 52484 H2 TIP3 9406 32.170 -28.294 -63.421 1.00 0.00 TIP3 H +ATOM 52485 OH2 TIP3 9407 18.596 -24.463 -54.644 1.00 0.00 TIP3 O +ATOM 52486 H1 TIP3 9407 18.966 -25.359 -54.643 1.00 0.00 TIP3 H +ATOM 52487 H2 TIP3 9407 18.872 -24.145 -53.779 1.00 0.00 TIP3 H +ATOM 52488 OH2 TIP3 9408 24.372 -25.891 64.776 1.00 0.00 TIP3 O +ATOM 52489 H1 TIP3 9408 25.032 -26.525 64.451 1.00 0.00 TIP3 H +ATOM 52490 H2 TIP3 9408 24.181 -26.185 65.696 1.00 0.00 TIP3 H +ATOM 52491 OH2 TIP3 9409 23.399 -26.441 -64.950 1.00 0.00 TIP3 O +ATOM 52492 H1 TIP3 9409 23.581 -26.919 -64.131 1.00 0.00 TIP3 H +ATOM 52493 H2 TIP3 9409 23.426 -25.502 -64.641 1.00 0.00 TIP3 H +ATOM 52494 OH2 TIP3 9410 19.887 -29.153 -64.394 1.00 0.00 TIP3 O +ATOM 52495 H1 TIP3 9410 19.162 -28.706 -63.905 1.00 0.00 TIP3 H +ATOM 52496 H2 TIP3 9410 20.410 -28.383 -64.677 1.00 0.00 TIP3 H +ATOM 52497 OH2 TIP3 9411 27.735 -36.399 -54.023 1.00 0.00 TIP3 O +ATOM 52498 H1 TIP3 9411 28.470 -36.401 -53.413 1.00 0.00 TIP3 H +ATOM 52499 H2 TIP3 9411 27.338 -37.285 -53.874 1.00 0.00 TIP3 H +ATOM 52500 OH2 TIP3 9412 28.510 -36.946 -62.884 1.00 0.00 TIP3 O +ATOM 52501 H1 TIP3 9412 28.661 -36.488 -63.736 1.00 0.00 TIP3 H +ATOM 52502 H2 TIP3 9412 29.066 -36.400 -62.314 1.00 0.00 TIP3 H +ATOM 52503 OH2 TIP3 9413 26.202 -24.742 -64.111 1.00 0.00 TIP3 O +ATOM 52504 H1 TIP3 9413 25.370 -24.251 -63.981 1.00 0.00 TIP3 H +ATOM 52505 H2 TIP3 9413 26.585 -24.194 -64.817 1.00 0.00 TIP3 H +ATOM 52506 OH2 TIP3 9414 25.642 -35.072 -62.185 1.00 0.00 TIP3 O +ATOM 52507 H1 TIP3 9414 26.508 -34.633 -62.195 1.00 0.00 TIP3 H +ATOM 52508 H2 TIP3 9414 25.456 -35.338 -61.261 1.00 0.00 TIP3 H +ATOM 52509 OH2 TIP3 9415 26.286 -34.097 -52.985 1.00 0.00 TIP3 O +ATOM 52510 H1 TIP3 9415 26.366 -33.561 -52.166 1.00 0.00 TIP3 H +ATOM 52511 H2 TIP3 9415 26.945 -34.809 -52.921 1.00 0.00 TIP3 H +ATOM 52512 OH2 TIP3 9416 26.533 -38.067 -61.254 1.00 0.00 TIP3 O +ATOM 52513 H1 TIP3 9416 26.237 -37.432 -60.589 1.00 0.00 TIP3 H +ATOM 52514 H2 TIP3 9416 27.225 -37.575 -61.756 1.00 0.00 TIP3 H +ATOM 52515 OH2 TIP3 9417 23.481 -23.739 -64.174 1.00 0.00 TIP3 O +ATOM 52516 H1 TIP3 9417 23.731 -22.930 -64.680 1.00 0.00 TIP3 H +ATOM 52517 H2 TIP3 9417 23.297 -23.358 -63.286 1.00 0.00 TIP3 H +ATOM 52518 OH2 TIP3 9418 22.162 -36.984 -64.583 1.00 0.00 TIP3 O +ATOM 52519 H1 TIP3 9418 22.094 -36.095 -64.183 1.00 0.00 TIP3 H +ATOM 52520 H2 TIP3 9418 23.118 -37.143 -64.426 1.00 0.00 TIP3 H +ATOM 52521 OH2 TIP3 9419 32.412 -36.234 -52.138 1.00 0.00 TIP3 O +ATOM 52522 H1 TIP3 9419 31.512 -35.871 -52.355 1.00 0.00 TIP3 H +ATOM 52523 H2 TIP3 9419 32.744 -36.291 -53.063 1.00 0.00 TIP3 H +ATOM 52524 OH2 TIP3 9420 30.974 -32.427 -58.139 1.00 0.00 TIP3 O +ATOM 52525 H1 TIP3 9420 30.201 -32.944 -58.398 1.00 0.00 TIP3 H +ATOM 52526 H2 TIP3 9420 31.536 -33.085 -57.668 1.00 0.00 TIP3 H +ATOM 52527 OH2 TIP3 9421 20.491 -26.560 -65.461 1.00 0.00 TIP3 O +ATOM 52528 H1 TIP3 9421 21.135 -25.881 -65.229 1.00 0.00 TIP3 H +ATOM 52529 H2 TIP3 9421 20.928 -27.005 -66.214 1.00 0.00 TIP3 H +ATOM 52530 OH2 TIP3 9422 18.578 -33.735 66.270 1.00 0.00 TIP3 O +ATOM 52531 H1 TIP3 9422 18.834 -32.822 66.058 1.00 0.00 TIP3 H +ATOM 52532 H2 TIP3 9422 18.001 -33.920 65.516 1.00 0.00 TIP3 H +ATOM 52533 OH2 TIP3 9423 32.112 -23.134 -56.382 1.00 0.00 TIP3 O +ATOM 52534 H1 TIP3 9423 32.026 -22.551 -57.164 1.00 0.00 TIP3 H +ATOM 52535 H2 TIP3 9423 33.088 -23.200 -56.328 1.00 0.00 TIP3 H +ATOM 52536 OH2 TIP3 9424 19.617 -38.967 -57.676 1.00 0.00 TIP3 O +ATOM 52537 H1 TIP3 9424 19.466 -38.985 -58.655 1.00 0.00 TIP3 H +ATOM 52538 H2 TIP3 9424 19.153 -39.767 -57.463 1.00 0.00 TIP3 H +ATOM 52539 OH2 TIP3 9425 18.569 -25.145 -61.503 1.00 0.00 TIP3 O +ATOM 52540 H1 TIP3 9425 17.693 -24.740 -61.563 1.00 0.00 TIP3 H +ATOM 52541 H2 TIP3 9425 18.989 -24.726 -62.262 1.00 0.00 TIP3 H +ATOM 52542 OH2 TIP3 9426 17.701 -22.480 -50.231 1.00 0.00 TIP3 O +ATOM 52543 H1 TIP3 9426 18.370 -22.660 -49.540 1.00 0.00 TIP3 H +ATOM 52544 H2 TIP3 9426 17.424 -23.392 -50.444 1.00 0.00 TIP3 H +ATOM 52545 OH2 TIP3 9427 22.594 -23.365 -48.738 1.00 0.00 TIP3 O +ATOM 52546 H1 TIP3 9427 23.062 -24.095 -48.297 1.00 0.00 TIP3 H +ATOM 52547 H2 TIP3 9427 22.326 -23.875 -49.537 1.00 0.00 TIP3 H +ATOM 52548 OH2 TIP3 9428 26.061 -23.982 65.581 1.00 0.00 TIP3 O +ATOM 52549 H1 TIP3 9428 25.381 -24.615 65.274 1.00 0.00 TIP3 H +ATOM 52550 H2 TIP3 9428 26.842 -24.471 65.299 1.00 0.00 TIP3 H +ATOM 52551 OH2 TIP3 9429 28.897 -25.181 -49.849 1.00 0.00 TIP3 O +ATOM 52552 H1 TIP3 9429 28.582 -26.070 -49.571 1.00 0.00 TIP3 H +ATOM 52553 H2 TIP3 9429 29.675 -25.078 -49.269 1.00 0.00 TIP3 H +ATOM 52554 OH2 TIP3 9430 31.244 -24.342 65.481 1.00 0.00 TIP3 O +ATOM 52555 H1 TIP3 9430 31.466 -25.251 65.725 1.00 0.00 TIP3 H +ATOM 52556 H2 TIP3 9430 31.796 -24.202 64.705 1.00 0.00 TIP3 H +ATOM 52557 OH2 TIP3 9431 17.598 -28.726 -49.235 1.00 0.00 TIP3 O +ATOM 52558 H1 TIP3 9431 17.828 -29.623 -49.530 1.00 0.00 TIP3 H +ATOM 52559 H2 TIP3 9431 16.917 -28.471 -49.880 1.00 0.00 TIP3 H +ATOM 52560 OH2 TIP3 9432 21.708 -28.506 65.115 1.00 0.00 TIP3 O +ATOM 52561 H1 TIP3 9432 22.013 -29.192 65.731 1.00 0.00 TIP3 H +ATOM 52562 H2 TIP3 9432 22.450 -28.300 64.546 1.00 0.00 TIP3 H +ATOM 52563 OH2 TIP3 9433 24.571 -28.735 -50.006 1.00 0.00 TIP3 O +ATOM 52564 H1 TIP3 9433 23.993 -28.380 -50.708 1.00 0.00 TIP3 H +ATOM 52565 H2 TIP3 9433 24.368 -29.699 -49.964 1.00 0.00 TIP3 H +ATOM 52566 OH2 TIP3 9434 26.570 -27.491 65.154 1.00 0.00 TIP3 O +ATOM 52567 H1 TIP3 9434 27.036 -27.170 65.959 1.00 0.00 TIP3 H +ATOM 52568 H2 TIP3 9434 27.246 -28.015 64.689 1.00 0.00 TIP3 H +ATOM 52569 OH2 TIP3 9435 30.033 -28.887 -52.433 1.00 0.00 TIP3 O +ATOM 52570 H1 TIP3 9435 30.838 -28.332 -52.483 1.00 0.00 TIP3 H +ATOM 52571 H2 TIP3 9435 29.360 -28.189 -52.440 1.00 0.00 TIP3 H +ATOM 52572 OH2 TIP3 9436 18.568 -31.498 -49.868 1.00 0.00 TIP3 O +ATOM 52573 H1 TIP3 9436 19.032 -32.339 -49.943 1.00 0.00 TIP3 H +ATOM 52574 H2 TIP3 9436 18.367 -31.473 -48.922 1.00 0.00 TIP3 H +ATOM 52575 OH2 TIP3 9437 23.295 -30.350 -64.815 1.00 0.00 TIP3 O +ATOM 52576 H1 TIP3 9437 22.684 -30.850 -64.236 1.00 0.00 TIP3 H +ATOM 52577 H2 TIP3 9437 23.531 -31.070 -65.456 1.00 0.00 TIP3 H +ATOM 52578 OH2 TIP3 9438 22.472 -32.572 -52.531 1.00 0.00 TIP3 O +ATOM 52579 H1 TIP3 9438 21.894 -31.836 -52.280 1.00 0.00 TIP3 H +ATOM 52580 H2 TIP3 9438 22.920 -32.174 -53.294 1.00 0.00 TIP3 H +ATOM 52581 OH2 TIP3 9439 24.369 -32.009 65.578 1.00 0.00 TIP3 O +ATOM 52582 H1 TIP3 9439 24.105 -32.440 64.753 1.00 0.00 TIP3 H +ATOM 52583 H2 TIP3 9439 25.322 -32.173 65.696 1.00 0.00 TIP3 H +ATOM 52584 OH2 TIP3 9440 27.559 -29.970 -49.141 1.00 0.00 TIP3 O +ATOM 52585 H1 TIP3 9440 28.509 -30.020 -49.274 1.00 0.00 TIP3 H +ATOM 52586 H2 TIP3 9440 27.374 -30.748 -48.603 1.00 0.00 TIP3 H +ATOM 52587 OH2 TIP3 9441 33.254 -29.521 65.256 1.00 0.00 TIP3 O +ATOM 52588 H1 TIP3 9441 33.395 -30.006 64.425 1.00 0.00 TIP3 H +ATOM 52589 H2 TIP3 9441 33.672 -28.675 65.024 1.00 0.00 TIP3 H +ATOM 52590 OH2 TIP3 9442 22.959 -35.159 -51.492 1.00 0.00 TIP3 O +ATOM 52591 H1 TIP3 9442 23.035 -35.842 -52.182 1.00 0.00 TIP3 H +ATOM 52592 H2 TIP3 9442 22.849 -34.342 -52.016 1.00 0.00 TIP3 H +ATOM 52593 OH2 TIP3 9443 23.316 -36.757 -53.896 1.00 0.00 TIP3 O +ATOM 52594 H1 TIP3 9443 23.818 -36.326 -54.629 1.00 0.00 TIP3 H +ATOM 52595 H2 TIP3 9443 22.413 -36.866 -54.282 1.00 0.00 TIP3 H +ATOM 52596 OH2 TIP3 9444 24.815 -31.262 -53.661 1.00 0.00 TIP3 O +ATOM 52597 H1 TIP3 9444 25.588 -31.435 -54.213 1.00 0.00 TIP3 H +ATOM 52598 H2 TIP3 9444 24.454 -30.440 -54.028 1.00 0.00 TIP3 H +ATOM 52599 OH2 TIP3 9445 29.217 -33.577 -48.691 1.00 0.00 TIP3 O +ATOM 52600 H1 TIP3 9445 29.510 -34.475 -48.876 1.00 0.00 TIP3 H +ATOM 52601 H2 TIP3 9445 30.053 -33.068 -48.703 1.00 0.00 TIP3 H +ATOM 52602 OH2 TIP3 9446 30.606 -30.751 -50.499 1.00 0.00 TIP3 O +ATOM 52603 H1 TIP3 9446 30.331 -30.047 -51.125 1.00 0.00 TIP3 H +ATOM 52604 H2 TIP3 9446 31.568 -30.770 -50.688 1.00 0.00 TIP3 H +ATOM 52605 OH2 TIP3 9447 21.353 -33.903 -49.535 1.00 0.00 TIP3 O +ATOM 52606 H1 TIP3 9447 20.597 -34.495 -49.692 1.00 0.00 TIP3 H +ATOM 52607 H2 TIP3 9447 22.013 -34.252 -50.162 1.00 0.00 TIP3 H +ATOM 52608 OH2 TIP3 9448 24.127 -39.275 -53.440 1.00 0.00 TIP3 O +ATOM 52609 H1 TIP3 9448 23.928 -38.317 -53.558 1.00 0.00 TIP3 H +ATOM 52610 H2 TIP3 9448 23.343 -39.654 -53.844 1.00 0.00 TIP3 H +ATOM 52611 OH2 TIP3 9449 25.394 -35.045 -49.854 1.00 0.00 TIP3 O +ATOM 52612 H1 TIP3 9449 25.002 -35.237 -48.982 1.00 0.00 TIP3 H +ATOM 52613 H2 TIP3 9449 24.619 -35.217 -50.423 1.00 0.00 TIP3 H +ATOM 52614 OH2 TIP3 9450 28.093 -35.921 -50.773 1.00 0.00 TIP3 O +ATOM 52615 H1 TIP3 9450 27.119 -35.829 -50.715 1.00 0.00 TIP3 H +ATOM 52616 H2 TIP3 9450 28.284 -36.552 -50.061 1.00 0.00 TIP3 H +ATOM 52617 OH2 TIP3 9451 29.591 -37.087 -48.823 1.00 0.00 TIP3 O +ATOM 52618 H1 TIP3 9451 29.544 -38.081 -48.871 1.00 0.00 TIP3 H +ATOM 52619 H2 TIP3 9451 29.351 -36.936 -47.893 1.00 0.00 TIP3 H +ATOM 52620 OH2 TIP3 9452 19.459 -36.049 -49.775 1.00 0.00 TIP3 O +ATOM 52621 H1 TIP3 9452 19.652 -36.796 -50.362 1.00 0.00 TIP3 H +ATOM 52622 H2 TIP3 9452 19.356 -36.473 -48.896 1.00 0.00 TIP3 H +ATOM 52623 OH2 TIP3 9453 24.222 40.185 -50.787 1.00 0.00 TIP3 O +ATOM 52624 H1 TIP3 9453 24.984 39.596 -50.785 1.00 0.00 TIP3 H +ATOM 52625 H2 TIP3 9453 24.174 40.410 -51.744 1.00 0.00 TIP3 H +ATOM 52626 OH2 TIP3 9454 24.769 -38.258 -48.757 1.00 0.00 TIP3 O +ATOM 52627 H1 TIP3 9454 24.537 -38.889 -49.470 1.00 0.00 TIP3 H +ATOM 52628 H2 TIP3 9454 24.043 -37.612 -48.796 1.00 0.00 TIP3 H +ATOM 52629 OH2 TIP3 9455 24.195 -21.461 -65.331 1.00 0.00 TIP3 O +ATOM 52630 H1 TIP3 9455 25.178 -21.476 -65.241 1.00 0.00 TIP3 H +ATOM 52631 H2 TIP3 9455 24.124 -20.759 -65.960 1.00 0.00 TIP3 H +ATOM 52632 OH2 TIP3 9456 17.665 -26.929 66.254 1.00 0.00 TIP3 O +ATOM 52633 H1 TIP3 9456 18.614 -26.752 66.411 1.00 0.00 TIP3 H +ATOM 52634 H2 TIP3 9456 17.753 -27.401 65.418 1.00 0.00 TIP3 H +ATOM 52635 OH2 TIP3 9457 16.542 -21.537 -61.132 1.00 0.00 TIP3 O +ATOM 52636 H1 TIP3 9457 15.750 -21.952 -61.539 1.00 0.00 TIP3 H +ATOM 52637 H2 TIP3 9457 16.745 -22.141 -60.398 1.00 0.00 TIP3 H +ATOM 52638 OH2 TIP3 9458 17.337 -23.354 -59.198 1.00 0.00 TIP3 O +ATOM 52639 H1 TIP3 9458 16.926 -24.202 -58.975 1.00 0.00 TIP3 H +ATOM 52640 H2 TIP3 9458 17.504 -22.986 -58.315 1.00 0.00 TIP3 H +ATOM 52641 OH2 TIP3 9459 34.443 -21.287 -55.779 1.00 0.00 TIP3 O +ATOM 52642 H1 TIP3 9459 34.570 -22.145 -55.332 1.00 0.00 TIP3 H +ATOM 52643 H2 TIP3 9459 34.923 -21.618 -56.564 1.00 0.00 TIP3 H +ATOM 52644 OH2 TIP3 9460 34.270 -23.005 -53.463 1.00 0.00 TIP3 O +ATOM 52645 H1 TIP3 9460 33.851 -23.719 -54.000 1.00 0.00 TIP3 H +ATOM 52646 H2 TIP3 9460 35.070 -23.493 -53.228 1.00 0.00 TIP3 H +ATOM 52647 OH2 TIP3 9461 32.825 -27.216 -48.642 1.00 0.00 TIP3 O +ATOM 52648 H1 TIP3 9461 31.924 -27.258 -48.269 1.00 0.00 TIP3 H +ATOM 52649 H2 TIP3 9461 33.201 -26.424 -48.222 1.00 0.00 TIP3 H +ATOM 52650 OH2 TIP3 9462 34.172 -28.921 -63.279 1.00 0.00 TIP3 O +ATOM 52651 H1 TIP3 9462 35.002 -28.469 -63.040 1.00 0.00 TIP3 H +ATOM 52652 H2 TIP3 9462 34.128 -29.566 -62.539 1.00 0.00 TIP3 H +ATOM 52653 OH2 TIP3 9463 34.473 -30.774 -61.333 1.00 0.00 TIP3 O +ATOM 52654 H1 TIP3 9463 33.733 -31.314 -60.977 1.00 0.00 TIP3 H +ATOM 52655 H2 TIP3 9463 35.095 -30.707 -60.573 1.00 0.00 TIP3 H +ATOM 52656 OH2 TIP3 9464 34.190 -28.218 -56.426 1.00 0.00 TIP3 O +ATOM 52657 H1 TIP3 9464 35.066 -28.525 -56.721 1.00 0.00 TIP3 H +ATOM 52658 H2 TIP3 9464 34.380 -27.265 -56.540 1.00 0.00 TIP3 H +ATOM 52659 OH2 TIP3 9465 32.862 -25.256 -54.038 1.00 0.00 TIP3 O +ATOM 52660 H1 TIP3 9465 32.129 -24.866 -53.544 1.00 0.00 TIP3 H +ATOM 52661 H2 TIP3 9465 32.380 -25.595 -54.827 1.00 0.00 TIP3 H +ATOM 52662 OH2 TIP3 9466 34.845 -30.953 -65.043 1.00 0.00 TIP3 O +ATOM 52663 H1 TIP3 9466 34.150 -30.573 -65.604 1.00 0.00 TIP3 H +ATOM 52664 H2 TIP3 9466 34.781 -30.311 -64.302 1.00 0.00 TIP3 H +ATOM 52665 OH2 TIP3 9467 33.308 -33.915 65.923 1.00 0.00 TIP3 O +ATOM 52666 H1 TIP3 9467 33.397 -33.220 65.256 1.00 0.00 TIP3 H +ATOM 52667 H2 TIP3 9467 33.028 -34.705 65.408 1.00 0.00 TIP3 H +ATOM 52668 OH2 TIP3 9468 32.329 -32.342 -60.755 1.00 0.00 TIP3 O +ATOM 52669 H1 TIP3 9468 32.204 -33.299 -60.832 1.00 0.00 TIP3 H +ATOM 52670 H2 TIP3 9468 32.039 -32.170 -59.839 1.00 0.00 TIP3 H +ATOM 52671 OH2 TIP3 9469 17.357 -30.254 -56.695 1.00 0.00 TIP3 O +ATOM 52672 H1 TIP3 9469 17.508 -30.355 -57.659 1.00 0.00 TIP3 H +ATOM 52673 H2 TIP3 9469 18.253 -30.465 -56.361 1.00 0.00 TIP3 H +ATOM 52674 OH2 TIP3 9470 33.192 -30.393 -51.017 1.00 0.00 TIP3 O +ATOM 52675 H1 TIP3 9470 33.854 -31.109 -50.968 1.00 0.00 TIP3 H +ATOM 52676 H2 TIP3 9470 33.774 -29.605 -51.064 1.00 0.00 TIP3 H +ATOM 52677 OH2 TIP3 9471 34.748 -32.566 -50.462 1.00 0.00 TIP3 O +ATOM 52678 H1 TIP3 9471 33.859 -32.933 -50.595 1.00 0.00 TIP3 H +ATOM 52679 H2 TIP3 9471 35.323 -33.351 -50.477 1.00 0.00 TIP3 H +ATOM 52680 OH2 TIP3 9472 32.425 -36.267 65.164 1.00 0.00 TIP3 O +ATOM 52681 H1 TIP3 9472 33.062 -36.804 65.682 1.00 0.00 TIP3 H +ATOM 52682 H2 TIP3 9472 31.644 -36.831 65.099 1.00 0.00 TIP3 H +ATOM 52683 OH2 TIP3 9473 31.977 -34.748 -62.407 1.00 0.00 TIP3 O +ATOM 52684 H1 TIP3 9473 32.267 -35.667 -62.179 1.00 0.00 TIP3 H +ATOM 52685 H2 TIP3 9473 32.825 -34.375 -62.698 1.00 0.00 TIP3 H +ATOM 52686 OH2 TIP3 9474 32.609 -34.188 -56.869 1.00 0.00 TIP3 O +ATOM 52687 H1 TIP3 9474 33.583 -34.024 -56.875 1.00 0.00 TIP3 H +ATOM 52688 H2 TIP3 9474 32.455 -34.154 -55.914 1.00 0.00 TIP3 H +ATOM 52689 OH2 TIP3 9475 32.664 -33.498 -53.971 1.00 0.00 TIP3 O +ATOM 52690 H1 TIP3 9475 31.763 -33.164 -53.781 1.00 0.00 TIP3 H +ATOM 52691 H2 TIP3 9475 33.129 -32.686 -54.294 1.00 0.00 TIP3 H +ATOM 52692 OH2 TIP3 9476 17.041 -34.990 -50.518 1.00 0.00 TIP3 O +ATOM 52693 H1 TIP3 9476 17.962 -35.255 -50.309 1.00 0.00 TIP3 H +ATOM 52694 H2 TIP3 9476 16.542 -35.794 -50.287 1.00 0.00 TIP3 H +ATOM 52695 OH2 TIP3 9477 35.132 -39.448 -48.701 1.00 0.00 TIP3 O +ATOM 52696 H1 TIP3 9477 35.204 -40.186 -49.335 1.00 0.00 TIP3 H +ATOM 52697 H2 TIP3 9477 35.142 -38.690 -49.303 1.00 0.00 TIP3 H +ATOM 52698 OH2 TIP3 9478 32.611 -37.415 -62.259 1.00 0.00 TIP3 O +ATOM 52699 H1 TIP3 9478 32.950 -37.845 -61.441 1.00 0.00 TIP3 H +ATOM 52700 H2 TIP3 9478 32.084 -38.136 -62.664 1.00 0.00 TIP3 H +ATOM 52701 OH2 TIP3 9479 18.148 -36.660 -57.711 1.00 0.00 TIP3 O +ATOM 52702 H1 TIP3 9479 18.587 -37.478 -57.405 1.00 0.00 TIP3 H +ATOM 52703 H2 TIP3 9479 18.740 -35.973 -57.369 1.00 0.00 TIP3 H +ATOM 52704 OH2 TIP3 9480 16.426 -33.691 -56.677 1.00 0.00 TIP3 O +ATOM 52705 H1 TIP3 9480 17.009 -33.938 -57.421 1.00 0.00 TIP3 H +ATOM 52706 H2 TIP3 9480 16.914 -32.906 -56.395 1.00 0.00 TIP3 H +ATOM 52707 OH2 TIP3 9481 34.506 -37.469 -50.391 1.00 0.00 TIP3 O +ATOM 52708 H1 TIP3 9481 33.752 -36.925 -50.625 1.00 0.00 TIP3 H +ATOM 52709 H2 TIP3 9481 34.587 -37.925 -51.241 1.00 0.00 TIP3 H +ATOM 52710 OH2 TIP3 9482 34.492 -37.481 -65.764 1.00 0.00 TIP3 O +ATOM 52711 H1 TIP3 9482 34.957 -38.138 -66.304 1.00 0.00 TIP3 H +ATOM 52712 H2 TIP3 9482 35.186 -36.803 -65.624 1.00 0.00 TIP3 H +ATOM 52713 OH2 TIP3 9483 16.770 -37.311 -62.509 1.00 0.00 TIP3 O +ATOM 52714 H1 TIP3 9483 15.914 -36.908 -62.698 1.00 0.00 TIP3 H +ATOM 52715 H2 TIP3 9483 17.320 -36.900 -63.218 1.00 0.00 TIP3 H +ATOM 52716 OH2 TIP3 9484 31.644 -22.350 -60.725 1.00 0.00 TIP3 O +ATOM 52717 H1 TIP3 9484 32.321 -22.802 -61.238 1.00 0.00 TIP3 H +ATOM 52718 H2 TIP3 9484 32.100 -22.010 -59.939 1.00 0.00 TIP3 H +ATOM 52719 OH2 TIP3 9485 17.015 -38.258 -54.535 1.00 0.00 TIP3 O +ATOM 52720 H1 TIP3 9485 16.630 -38.447 -53.682 1.00 0.00 TIP3 H +ATOM 52721 H2 TIP3 9485 16.320 -37.810 -55.067 1.00 0.00 TIP3 H +ATOM 52722 OH2 TIP3 9486 18.996 -25.556 -50.175 1.00 0.00 TIP3 O +ATOM 52723 H1 TIP3 9486 18.137 -25.333 -50.549 1.00 0.00 TIP3 H +ATOM 52724 H2 TIP3 9486 18.800 -25.692 -49.242 1.00 0.00 TIP3 H +ATOM 52725 OH2 TIP3 9487 21.860 -24.574 -53.992 1.00 0.00 TIP3 O +ATOM 52726 H1 TIP3 9487 21.633 -23.638 -54.093 1.00 0.00 TIP3 H +ATOM 52727 H2 TIP3 9487 22.826 -24.501 -54.137 1.00 0.00 TIP3 H +ATOM 52728 OH2 TIP3 9488 26.227 -23.111 -50.986 1.00 0.00 TIP3 O +ATOM 52729 H1 TIP3 9488 26.326 -23.470 -50.074 1.00 0.00 TIP3 H +ATOM 52730 H2 TIP3 9488 27.138 -22.807 -51.194 1.00 0.00 TIP3 H +ATOM 52731 OH2 TIP3 9489 28.478 -21.849 -51.639 1.00 0.00 TIP3 O +ATOM 52732 H1 TIP3 9489 29.217 -22.417 -51.894 1.00 0.00 TIP3 H +ATOM 52733 H2 TIP3 9489 28.848 -21.397 -50.852 1.00 0.00 TIP3 H +ATOM 52734 OH2 TIP3 9490 33.216 -38.884 -52.405 1.00 0.00 TIP3 O +ATOM 52735 H1 TIP3 9490 32.477 -38.650 -52.991 1.00 0.00 TIP3 H +ATOM 52736 H2 TIP3 9490 33.364 -39.817 -52.645 1.00 0.00 TIP3 H +ATOM 52737 OH2 TIP3 9491 19.325 -21.321 -53.901 1.00 0.00 TIP3 O +ATOM 52738 H1 TIP3 9491 18.589 -20.806 -54.271 1.00 0.00 TIP3 H +ATOM 52739 H2 TIP3 9491 19.048 -21.477 -52.991 1.00 0.00 TIP3 H +ATOM 52740 OH2 TIP3 9492 21.795 -21.723 -54.814 1.00 0.00 TIP3 O +ATOM 52741 H1 TIP3 9492 20.899 -21.554 -54.431 1.00 0.00 TIP3 H +ATOM 52742 H2 TIP3 9492 21.761 -21.123 -55.583 1.00 0.00 TIP3 H +ATOM 52743 OH2 TIP3 9493 26.473 -21.860 -55.568 1.00 0.00 TIP3 O +ATOM 52744 H1 TIP3 9493 26.059 -21.303 -56.254 1.00 0.00 TIP3 H +ATOM 52745 H2 TIP3 9493 26.638 -21.184 -54.871 1.00 0.00 TIP3 H +ATOM 52746 OH2 TIP3 9494 28.741 -23.077 -54.536 1.00 0.00 TIP3 O +ATOM 52747 H1 TIP3 9494 27.940 -22.744 -54.983 1.00 0.00 TIP3 H +ATOM 52748 H2 TIP3 9494 29.298 -22.286 -54.638 1.00 0.00 TIP3 H +ATOM 52749 OH2 TIP3 9495 31.329 -21.451 -54.352 1.00 0.00 TIP3 O +ATOM 52750 H1 TIP3 9495 31.361 -20.505 -54.631 1.00 0.00 TIP3 H +ATOM 52751 H2 TIP3 9495 31.598 -21.859 -55.213 1.00 0.00 TIP3 H +ATOM 52752 OH2 TIP3 9496 18.844 -22.682 -56.920 1.00 0.00 TIP3 O +ATOM 52753 H1 TIP3 9496 18.737 -23.168 -56.077 1.00 0.00 TIP3 H +ATOM 52754 H2 TIP3 9496 19.647 -23.080 -57.314 1.00 0.00 TIP3 H +ATOM 52755 OH2 TIP3 9497 20.893 -23.958 -58.285 1.00 0.00 TIP3 O +ATOM 52756 H1 TIP3 9497 20.736 -24.887 -58.031 1.00 0.00 TIP3 H +ATOM 52757 H2 TIP3 9497 21.762 -23.791 -57.864 1.00 0.00 TIP3 H +ATOM 52758 OH2 TIP3 9498 23.488 -23.474 -57.403 1.00 0.00 TIP3 O +ATOM 52759 H1 TIP3 9498 23.623 -24.407 -57.643 1.00 0.00 TIP3 H +ATOM 52760 H2 TIP3 9498 23.520 -23.516 -56.434 1.00 0.00 TIP3 H +ATOM 52761 OH2 TIP3 9499 26.866 -37.711 -58.335 1.00 0.00 TIP3 O +ATOM 52762 H1 TIP3 9499 26.273 -38.374 -57.933 1.00 0.00 TIP3 H +ATOM 52763 H2 TIP3 9499 27.526 -38.284 -58.742 1.00 0.00 TIP3 H +ATOM 52764 OH2 TIP3 9500 32.065 -39.165 -57.911 1.00 0.00 TIP3 O +ATOM 52765 H1 TIP3 9500 32.678 -38.991 -58.666 1.00 0.00 TIP3 H +ATOM 52766 H2 TIP3 9500 31.208 -39.337 -58.340 1.00 0.00 TIP3 H +ATOM 52767 OH2 TIP3 9501 33.707 -38.515 -59.979 1.00 0.00 TIP3 O +ATOM 52768 H1 TIP3 9501 34.403 -39.112 -60.289 1.00 0.00 TIP3 H +ATOM 52769 H2 TIP3 9501 34.235 -37.691 -59.828 1.00 0.00 TIP3 H +ATOM 52770 OH2 TIP3 9502 19.187 -39.277 -60.292 1.00 0.00 TIP3 O +ATOM 52771 H1 TIP3 9502 18.552 -39.376 -61.007 1.00 0.00 TIP3 H +ATOM 52772 H2 TIP3 9502 19.755 -40.056 -60.423 1.00 0.00 TIP3 H +ATOM 52773 OH2 TIP3 9503 18.394 -38.639 -64.233 1.00 0.00 TIP3 O +ATOM 52774 H1 TIP3 9503 18.665 -38.487 -65.182 1.00 0.00 TIP3 H +ATOM 52775 H2 TIP3 9503 17.445 -38.612 -64.306 1.00 0.00 TIP3 H +ATOM 52776 OH2 TIP3 9504 23.661 -38.972 -60.613 1.00 0.00 TIP3 O +ATOM 52777 H1 TIP3 9504 24.606 -38.837 -60.798 1.00 0.00 TIP3 H +ATOM 52778 H2 TIP3 9504 23.764 -39.468 -59.805 1.00 0.00 TIP3 H +ATOM 52779 OH2 TIP3 9505 29.391 -39.146 -58.878 1.00 0.00 TIP3 O +ATOM 52780 H1 TIP3 9505 29.366 -39.052 -59.841 1.00 0.00 TIP3 H +ATOM 52781 H2 TIP3 9505 29.173 -40.086 -58.775 1.00 0.00 TIP3 H +ATOM 52782 OH2 TIP3 9506 30.752 -39.194 -63.250 1.00 0.00 TIP3 O +ATOM 52783 H1 TIP3 9506 29.966 -38.659 -63.451 1.00 0.00 TIP3 H +ATOM 52784 H2 TIP3 9506 30.422 -40.102 -63.179 1.00 0.00 TIP3 H +ATOM 52785 OH2 TIP3 9507 17.967 -23.513 -63.679 1.00 0.00 TIP3 O +ATOM 52786 H1 TIP3 9507 17.277 -23.484 -64.372 1.00 0.00 TIP3 H +ATOM 52787 H2 TIP3 9507 18.020 -22.561 -63.525 1.00 0.00 TIP3 H +ATOM 52788 OH2 TIP3 9508 19.772 -37.666 66.128 1.00 0.00 TIP3 O +ATOM 52789 H1 TIP3 9508 20.399 -37.930 65.450 1.00 0.00 TIP3 H +ATOM 52790 H2 TIP3 9508 20.400 -37.224 66.727 1.00 0.00 TIP3 H +ATOM 52791 OH2 TIP3 9509 24.822 -37.266 -63.700 1.00 0.00 TIP3 O +ATOM 52792 H1 TIP3 9509 25.213 -37.831 -63.012 1.00 0.00 TIP3 H +ATOM 52793 H2 TIP3 9509 25.003 -36.388 -63.308 1.00 0.00 TIP3 H +ATOM 52794 OH2 TIP3 9510 26.895 -21.868 -65.360 1.00 0.00 TIP3 O +ATOM 52795 H1 TIP3 9510 27.860 -21.921 -65.500 1.00 0.00 TIP3 H +ATOM 52796 H2 TIP3 9510 26.625 -22.630 -65.924 1.00 0.00 TIP3 H +ATOM 52797 OH2 TIP3 9511 33.608 -22.703 -62.641 1.00 0.00 TIP3 O +ATOM 52798 H1 TIP3 9511 33.322 -23.496 -63.149 1.00 0.00 TIP3 H +ATOM 52799 H2 TIP3 9511 33.432 -21.977 -63.267 1.00 0.00 TIP3 H +ATOM 52800 OH2 TIP3 9512 19.133 -38.627 -50.932 1.00 0.00 TIP3 O +ATOM 52801 H1 TIP3 9512 18.795 -39.461 -50.547 1.00 0.00 TIP3 H +ATOM 52802 H2 TIP3 9512 20.048 -38.717 -50.612 1.00 0.00 TIP3 H +ATOM 52803 OH2 TIP3 9513 21.305 -39.131 -49.160 1.00 0.00 TIP3 O +ATOM 52804 H1 TIP3 9513 22.055 -39.436 -49.703 1.00 0.00 TIP3 H +ATOM 52805 H2 TIP3 9513 20.731 -39.929 -49.142 1.00 0.00 TIP3 H +ATOM 52806 OH2 TIP3 9514 19.694 -22.366 66.051 1.00 0.00 TIP3 O +ATOM 52807 H1 TIP3 9514 19.433 -22.067 66.935 1.00 0.00 TIP3 H +ATOM 52808 H2 TIP3 9514 20.563 -22.754 66.151 1.00 0.00 TIP3 H +ATOM 52809 OH2 TIP3 9515 29.798 40.613 -49.108 1.00 0.00 TIP3 O +ATOM 52810 H1 TIP3 9515 29.547 39.865 -48.523 1.00 0.00 TIP3 H +ATOM 52811 H2 TIP3 9515 30.490 40.166 -49.614 1.00 0.00 TIP3 H +ATOM 52812 OH2 TIP3 9516 32.580 -24.021 -50.463 1.00 0.00 TIP3 O +ATOM 52813 H1 TIP3 9516 31.817 -24.155 -51.072 1.00 0.00 TIP3 H +ATOM 52814 H2 TIP3 9516 32.412 -23.081 -50.239 1.00 0.00 TIP3 H +ATOM 52815 OH2 TIP3 9517 38.404 -31.144 -55.490 1.00 0.00 TIP3 O +ATOM 52816 H1 TIP3 9517 38.572 -31.864 -54.863 1.00 0.00 TIP3 H +ATOM 52817 H2 TIP3 9517 39.183 -30.569 -55.387 1.00 0.00 TIP3 H +ATOM 52818 OH2 TIP3 9518 39.044 -26.962 -57.170 1.00 0.00 TIP3 O +ATOM 52819 H1 TIP3 9518 39.007 -27.893 -57.442 1.00 0.00 TIP3 H +ATOM 52820 H2 TIP3 9518 39.965 -26.826 -56.918 1.00 0.00 TIP3 H +ATOM 52821 OH2 TIP3 9519 35.900 -33.188 -61.475 1.00 0.00 TIP3 O +ATOM 52822 H1 TIP3 9519 35.554 -32.290 -61.589 1.00 0.00 TIP3 H +ATOM 52823 H2 TIP3 9519 35.407 -33.703 -62.122 1.00 0.00 TIP3 H +ATOM 52824 OH2 TIP3 9520 36.713 -30.870 -59.369 1.00 0.00 TIP3 O +ATOM 52825 H1 TIP3 9520 36.985 -31.700 -58.926 1.00 0.00 TIP3 H +ATOM 52826 H2 TIP3 9520 37.466 -30.759 -59.976 1.00 0.00 TIP3 H +ATOM 52827 OH2 TIP3 9521 36.831 -33.452 -58.288 1.00 0.00 TIP3 O +ATOM 52828 H1 TIP3 9521 37.621 -33.668 -57.747 1.00 0.00 TIP3 H +ATOM 52829 H2 TIP3 9521 37.326 -33.530 -59.123 1.00 0.00 TIP3 H +ATOM 52830 OH2 TIP3 9522 39.678 -36.761 -54.816 1.00 0.00 TIP3 O +ATOM 52831 H1 TIP3 9522 39.384 -36.442 -55.704 1.00 0.00 TIP3 H +ATOM 52832 H2 TIP3 9522 38.860 -36.615 -54.305 1.00 0.00 TIP3 H +ATOM 52833 OH2 TIP3 9523 39.069 -35.469 -56.925 1.00 0.00 TIP3 O +ATOM 52834 H1 TIP3 9523 39.515 -34.692 -56.508 1.00 0.00 TIP3 H +ATOM 52835 H2 TIP3 9523 39.534 -35.458 -57.777 1.00 0.00 TIP3 H +ATOM 52836 OH2 TIP3 9524 36.681 -27.696 -63.151 1.00 0.00 TIP3 O +ATOM 52837 H1 TIP3 9524 36.482 -27.319 -64.024 1.00 0.00 TIP3 H +ATOM 52838 H2 TIP3 9524 36.781 -26.882 -62.607 1.00 0.00 TIP3 H +ATOM 52839 OH2 TIP3 9525 38.916 -30.744 -52.633 1.00 0.00 TIP3 O +ATOM 52840 H1 TIP3 9525 39.096 -29.976 -52.035 1.00 0.00 TIP3 H +ATOM 52841 H2 TIP3 9525 38.062 -30.386 -52.943 1.00 0.00 TIP3 H +ATOM 52842 OH2 TIP3 9526 39.914 -30.747 -62.649 1.00 0.00 TIP3 O +ATOM 52843 H1 TIP3 9526 39.561 -30.020 -63.180 1.00 0.00 TIP3 H +ATOM 52844 H2 TIP3 9526 39.287 -31.465 -62.787 1.00 0.00 TIP3 H +ATOM 52845 OH2 TIP3 9527 35.736 -28.539 -53.685 1.00 0.00 TIP3 O +ATOM 52846 H1 TIP3 9527 35.563 -28.586 -54.630 1.00 0.00 TIP3 H +ATOM 52847 H2 TIP3 9527 36.158 -29.397 -53.511 1.00 0.00 TIP3 H +ATOM 52848 OH2 TIP3 9528 36.091 -26.498 -56.938 1.00 0.00 TIP3 O +ATOM 52849 H1 TIP3 9528 36.961 -26.096 -57.009 1.00 0.00 TIP3 H +ATOM 52850 H2 TIP3 9528 35.613 -25.692 -56.620 1.00 0.00 TIP3 H +ATOM 52851 OH2 TIP3 9529 38.897 -23.197 -60.682 1.00 0.00 TIP3 O +ATOM 52852 H1 TIP3 9529 39.030 -23.497 -59.758 1.00 0.00 TIP3 H +ATOM 52853 H2 TIP3 9529 37.984 -23.485 -60.821 1.00 0.00 TIP3 H +ATOM 52854 OH2 TIP3 9530 37.989 -27.958 -52.328 1.00 0.00 TIP3 O +ATOM 52855 H1 TIP3 9530 38.612 -27.364 -51.860 1.00 0.00 TIP3 H +ATOM 52856 H2 TIP3 9530 37.598 -27.408 -53.020 1.00 0.00 TIP3 H +ATOM 52857 OH2 TIP3 9531 38.611 -33.563 -53.889 1.00 0.00 TIP3 O +ATOM 52858 H1 TIP3 9531 38.276 -33.128 -53.117 1.00 0.00 TIP3 H +ATOM 52859 H2 TIP3 9531 38.236 -34.464 -53.837 1.00 0.00 TIP3 H +ATOM 52860 OH2 TIP3 9532 35.338 -36.462 -59.896 1.00 0.00 TIP3 O +ATOM 52861 H1 TIP3 9532 36.020 -36.439 -59.194 1.00 0.00 TIP3 H +ATOM 52862 H2 TIP3 9532 35.844 -36.740 -60.676 1.00 0.00 TIP3 H +ATOM 52863 OH2 TIP3 9533 36.547 -35.733 -64.497 1.00 0.00 TIP3 O +ATOM 52864 H1 TIP3 9533 37.114 -35.095 -64.985 1.00 0.00 TIP3 H +ATOM 52865 H2 TIP3 9533 35.913 -35.083 -64.151 1.00 0.00 TIP3 H +ATOM 52866 OH2 TIP3 9534 38.228 -34.723 -61.731 1.00 0.00 TIP3 O +ATOM 52867 H1 TIP3 9534 37.495 -34.340 -61.219 1.00 0.00 TIP3 H +ATOM 52868 H2 TIP3 9534 38.644 -35.301 -61.078 1.00 0.00 TIP3 H +ATOM 52869 OH2 TIP3 9535 38.964 -29.068 -50.189 1.00 0.00 TIP3 O +ATOM 52870 H1 TIP3 9535 39.573 -28.324 -50.038 1.00 0.00 TIP3 H +ATOM 52871 H2 TIP3 9535 38.146 -28.637 -49.889 1.00 0.00 TIP3 H +ATOM 52872 OH2 TIP3 9536 -40.669 -37.372 -61.205 1.00 0.00 TIP3 O +ATOM 52873 H1 TIP3 9536 -40.980 -38.293 -61.269 1.00 0.00 TIP3 H +ATOM 52874 H2 TIP3 9536 -39.967 -37.292 -61.868 1.00 0.00 TIP3 H +ATOM 52875 OH2 TIP3 9537 39.047 -29.458 -58.063 1.00 0.00 TIP3 O +ATOM 52876 H1 TIP3 9537 39.876 -29.418 -58.576 1.00 0.00 TIP3 H +ATOM 52877 H2 TIP3 9537 39.229 -30.159 -57.412 1.00 0.00 TIP3 H +ATOM 52878 OH2 TIP3 9538 36.222 -31.032 -52.637 1.00 0.00 TIP3 O +ATOM 52879 H1 TIP3 9538 36.334 -31.410 -51.737 1.00 0.00 TIP3 H +ATOM 52880 H2 TIP3 9538 35.526 -31.581 -53.033 1.00 0.00 TIP3 H +ATOM 52881 OH2 TIP3 9539 37.351 -30.928 -66.060 1.00 0.00 TIP3 O +ATOM 52882 H1 TIP3 9539 37.964 -30.467 -65.454 1.00 0.00 TIP3 H +ATOM 52883 H2 TIP3 9539 36.493 -30.827 -65.608 1.00 0.00 TIP3 H +ATOM 52884 OH2 TIP3 9540 37.797 -36.181 -53.033 1.00 0.00 TIP3 O +ATOM 52885 H1 TIP3 9540 36.869 -35.921 -53.166 1.00 0.00 TIP3 H +ATOM 52886 H2 TIP3 9540 37.712 -37.067 -52.634 1.00 0.00 TIP3 H +ATOM 52887 OH2 TIP3 9541 37.244 -24.030 -54.287 1.00 0.00 TIP3 O +ATOM 52888 H1 TIP3 9541 37.461 -24.808 -54.842 1.00 0.00 TIP3 H +ATOM 52889 H2 TIP3 9541 38.018 -24.104 -53.726 1.00 0.00 TIP3 H +ATOM 52890 OH2 TIP3 9542 38.724 -29.115 -64.469 1.00 0.00 TIP3 O +ATOM 52891 H1 TIP3 9542 38.058 -28.708 -63.878 1.00 0.00 TIP3 H +ATOM 52892 H2 TIP3 9542 39.255 -28.339 -64.697 1.00 0.00 TIP3 H +ATOM 52893 OH2 TIP3 9543 39.121 -26.442 -65.567 1.00 0.00 TIP3 O +ATOM 52894 H1 TIP3 9543 39.813 -25.880 -65.205 1.00 0.00 TIP3 H +ATOM 52895 H2 TIP3 9543 39.706 -26.896 -66.200 1.00 0.00 TIP3 H +ATOM 52896 OH2 TIP3 9544 37.366 -33.726 66.268 1.00 0.00 TIP3 O +ATOM 52897 H1 TIP3 9544 37.673 -32.839 66.003 1.00 0.00 TIP3 H +ATOM 52898 H2 TIP3 9544 36.773 -33.937 65.536 1.00 0.00 TIP3 H +ATOM 52899 OH2 TIP3 9545 38.467 -38.948 -57.671 1.00 0.00 TIP3 O +ATOM 52900 H1 TIP3 9545 38.323 -38.986 -58.641 1.00 0.00 TIP3 H +ATOM 52901 H2 TIP3 9545 38.108 -39.790 -57.412 1.00 0.00 TIP3 H +ATOM 52902 OH2 TIP3 9546 37.313 -25.316 -61.670 1.00 0.00 TIP3 O +ATOM 52903 H1 TIP3 9546 36.537 -24.747 -61.581 1.00 0.00 TIP3 H +ATOM 52904 H2 TIP3 9546 37.866 -24.768 -62.244 1.00 0.00 TIP3 H +ATOM 52905 OH2 TIP3 9547 36.819 -22.510 -50.144 1.00 0.00 TIP3 O +ATOM 52906 H1 TIP3 9547 37.417 -22.626 -49.371 1.00 0.00 TIP3 H +ATOM 52907 H2 TIP3 9547 36.606 -23.449 -50.300 1.00 0.00 TIP3 H +ATOM 52908 OH2 TIP3 9548 36.352 -28.724 -49.166 1.00 0.00 TIP3 O +ATOM 52909 H1 TIP3 9548 36.786 -29.548 -49.462 1.00 0.00 TIP3 H +ATOM 52910 H2 TIP3 9548 35.823 -28.478 -49.941 1.00 0.00 TIP3 H +ATOM 52911 OH2 TIP3 9549 37.342 -31.559 -49.894 1.00 0.00 TIP3 O +ATOM 52912 H1 TIP3 9549 37.801 -32.394 -49.883 1.00 0.00 TIP3 H +ATOM 52913 H2 TIP3 9549 37.260 -31.421 -48.933 1.00 0.00 TIP3 H +ATOM 52914 OH2 TIP3 9550 38.200 -36.042 -49.722 1.00 0.00 TIP3 O +ATOM 52915 H1 TIP3 9550 38.461 -36.766 -50.314 1.00 0.00 TIP3 H +ATOM 52916 H2 TIP3 9550 38.231 -36.447 -48.825 1.00 0.00 TIP3 H +ATOM 52917 OH2 TIP3 9551 36.542 -26.941 66.225 1.00 0.00 TIP3 O +ATOM 52918 H1 TIP3 9551 37.486 -26.717 66.380 1.00 0.00 TIP3 H +ATOM 52919 H2 TIP3 9551 36.632 -27.416 65.390 1.00 0.00 TIP3 H +ATOM 52920 OH2 TIP3 9552 35.336 -21.494 -61.098 1.00 0.00 TIP3 O +ATOM 52921 H1 TIP3 9552 34.611 -22.004 -61.524 1.00 0.00 TIP3 H +ATOM 52922 H2 TIP3 9552 35.611 -22.106 -60.381 1.00 0.00 TIP3 H +ATOM 52923 OH2 TIP3 9553 36.265 -23.374 -59.302 1.00 0.00 TIP3 O +ATOM 52924 H1 TIP3 9553 35.769 -24.168 -59.034 1.00 0.00 TIP3 H +ATOM 52925 H2 TIP3 9553 36.385 -23.026 -58.392 1.00 0.00 TIP3 H +ATOM 52926 OH2 TIP3 9554 36.206 -30.248 -56.699 1.00 0.00 TIP3 O +ATOM 52927 H1 TIP3 9554 36.373 -30.365 -57.659 1.00 0.00 TIP3 H +ATOM 52928 H2 TIP3 9554 37.106 -30.445 -56.359 1.00 0.00 TIP3 H +ATOM 52929 OH2 TIP3 9555 35.818 -35.002 -50.568 1.00 0.00 TIP3 O +ATOM 52930 H1 TIP3 9555 36.741 -35.258 -50.353 1.00 0.00 TIP3 H +ATOM 52931 H2 TIP3 9555 35.375 -35.797 -50.251 1.00 0.00 TIP3 H +ATOM 52932 OH2 TIP3 9556 36.919 -36.686 -57.686 1.00 0.00 TIP3 O +ATOM 52933 H1 TIP3 9556 37.440 -37.482 -57.461 1.00 0.00 TIP3 H +ATOM 52934 H2 TIP3 9556 37.554 -36.001 -57.389 1.00 0.00 TIP3 H +ATOM 52935 OH2 TIP3 9557 35.189 -33.782 -56.476 1.00 0.00 TIP3 O +ATOM 52936 H1 TIP3 9557 35.687 -34.007 -57.305 1.00 0.00 TIP3 H +ATOM 52937 H2 TIP3 9557 35.668 -32.952 -56.318 1.00 0.00 TIP3 H +ATOM 52938 OH2 TIP3 9558 35.572 -37.357 -62.476 1.00 0.00 TIP3 O +ATOM 52939 H1 TIP3 9558 34.668 -37.197 -62.768 1.00 0.00 TIP3 H +ATOM 52940 H2 TIP3 9558 36.102 -36.960 -63.199 1.00 0.00 TIP3 H +ATOM 52941 OH2 TIP3 9559 35.884 -38.321 -54.392 1.00 0.00 TIP3 O +ATOM 52942 H1 TIP3 9559 35.355 -38.736 -53.717 1.00 0.00 TIP3 H +ATOM 52943 H2 TIP3 9559 35.228 -37.927 -55.007 1.00 0.00 TIP3 H +ATOM 52944 OH2 TIP3 9560 37.835 -25.454 -50.099 1.00 0.00 TIP3 O +ATOM 52945 H1 TIP3 9560 37.052 -25.555 -50.651 1.00 0.00 TIP3 H +ATOM 52946 H2 TIP3 9560 37.570 -25.777 -49.239 1.00 0.00 TIP3 H +ATOM 52947 OH2 TIP3 9561 38.215 -21.199 -53.784 1.00 0.00 TIP3 O +ATOM 52948 H1 TIP3 9561 37.469 -20.933 -54.353 1.00 0.00 TIP3 H +ATOM 52949 H2 TIP3 9561 37.801 -21.633 -53.041 1.00 0.00 TIP3 H +ATOM 52950 OH2 TIP3 9562 37.856 -22.398 -56.800 1.00 0.00 TIP3 O +ATOM 52951 H1 TIP3 9562 37.429 -22.989 -56.154 1.00 0.00 TIP3 H +ATOM 52952 H2 TIP3 9562 38.427 -23.044 -57.256 1.00 0.00 TIP3 H +ATOM 52953 OH2 TIP3 9563 39.289 -24.101 -58.147 1.00 0.00 TIP3 O +ATOM 52954 H1 TIP3 9563 39.327 -25.055 -57.936 1.00 0.00 TIP3 H +ATOM 52955 H2 TIP3 9563 40.134 -23.893 -57.700 1.00 0.00 TIP3 H +ATOM 52956 OH2 TIP3 9564 37.865 -39.094 -60.361 1.00 0.00 TIP3 O +ATOM 52957 H1 TIP3 9564 37.249 -39.383 -61.033 1.00 0.00 TIP3 H +ATOM 52958 H2 TIP3 9564 38.458 -39.887 -60.259 1.00 0.00 TIP3 H +ATOM 52959 OH2 TIP3 9565 37.184 -38.591 -64.138 1.00 0.00 TIP3 O +ATOM 52960 H1 TIP3 9565 37.500 -38.451 -65.071 1.00 0.00 TIP3 H +ATOM 52961 H2 TIP3 9565 36.225 -38.627 -64.202 1.00 0.00 TIP3 H +ATOM 52962 OH2 TIP3 9566 36.817 -23.480 -63.696 1.00 0.00 TIP3 O +ATOM 52963 H1 TIP3 9566 36.136 -23.490 -64.395 1.00 0.00 TIP3 H +ATOM 52964 H2 TIP3 9566 36.852 -22.531 -63.532 1.00 0.00 TIP3 H +ATOM 52965 OH2 TIP3 9567 38.757 -37.831 66.235 1.00 0.00 TIP3 O +ATOM 52966 H1 TIP3 9567 39.349 -37.845 65.485 1.00 0.00 TIP3 H +ATOM 52967 H2 TIP3 9567 39.268 -37.165 66.732 1.00 0.00 TIP3 H +ATOM 52968 OH2 TIP3 9568 37.974 -38.579 -50.924 1.00 0.00 TIP3 O +ATOM 52969 H1 TIP3 9568 37.691 -39.421 -50.514 1.00 0.00 TIP3 H +ATOM 52970 H2 TIP3 9568 38.906 -38.700 -50.724 1.00 0.00 TIP3 H +ATOM 52971 OH2 TIP3 9569 38.483 -22.463 66.089 1.00 0.00 TIP3 O +ATOM 52972 H1 TIP3 9569 38.259 -22.057 66.938 1.00 0.00 TIP3 H +ATOM 52973 H2 TIP3 9569 39.406 -22.670 66.158 1.00 0.00 TIP3 H +ATOM 52974 OH2 TIP3 9570 -28.172 -11.187 -60.635 1.00 0.00 TIP3 O +ATOM 52975 H1 TIP3 9570 -28.230 -10.208 -60.602 1.00 0.00 TIP3 H +ATOM 52976 H2 TIP3 9570 -28.923 -11.419 -61.207 1.00 0.00 TIP3 H +ATOM 52977 OH2 TIP3 9571 -29.367 -11.956 -57.100 1.00 0.00 TIP3 O +ATOM 52978 H1 TIP3 9571 -29.336 -12.555 -56.323 1.00 0.00 TIP3 H +ATOM 52979 H2 TIP3 9571 -29.734 -12.516 -57.808 1.00 0.00 TIP3 H +ATOM 52980 OH2 TIP3 9572 -36.197 -12.643 -55.661 1.00 0.00 TIP3 O +ATOM 52981 H1 TIP3 9572 -36.929 -12.929 -55.081 1.00 0.00 TIP3 H +ATOM 52982 H2 TIP3 9572 -36.252 -11.711 -55.401 1.00 0.00 TIP3 H +ATOM 52983 OH2 TIP3 9573 -25.637 -9.045 -58.748 1.00 0.00 TIP3 O +ATOM 52984 H1 TIP3 9573 -26.034 -9.748 -58.212 1.00 0.00 TIP3 H +ATOM 52985 H2 TIP3 9573 -25.616 -8.307 -58.111 1.00 0.00 TIP3 H +ATOM 52986 OH2 TIP3 9574 -36.062 -7.796 -57.048 1.00 0.00 TIP3 O +ATOM 52987 H1 TIP3 9574 -36.341 -8.697 -57.311 1.00 0.00 TIP3 H +ATOM 52988 H2 TIP3 9574 -35.107 -7.984 -56.991 1.00 0.00 TIP3 H +ATOM 52989 OH2 TIP3 9575 -40.138 -14.575 -62.710 1.00 0.00 TIP3 O +ATOM 52990 H1 TIP3 9575 -39.727 -13.853 -62.154 1.00 0.00 TIP3 H +ATOM 52991 H2 TIP3 9575 -40.313 -15.142 -61.940 1.00 0.00 TIP3 H +ATOM 52992 OH2 TIP3 9576 -38.251 -11.262 -59.190 1.00 0.00 TIP3 O +ATOM 52993 H1 TIP3 9576 -38.505 -12.185 -58.927 1.00 0.00 TIP3 H +ATOM 52994 H2 TIP3 9576 -38.146 -11.621 -60.089 1.00 0.00 TIP3 H +ATOM 52995 OH2 TIP3 9577 -28.535 -3.820 -58.518 1.00 0.00 TIP3 O +ATOM 52996 H1 TIP3 9577 -27.893 -4.499 -58.842 1.00 0.00 TIP3 H +ATOM 52997 H2 TIP3 9577 -28.784 -4.219 -57.681 1.00 0.00 TIP3 H +ATOM 52998 OH2 TIP3 9578 -30.959 -9.573 -56.535 1.00 0.00 TIP3 O +ATOM 52999 H1 TIP3 9578 -30.633 -10.182 -57.216 1.00 0.00 TIP3 H +ATOM 53000 H2 TIP3 9578 -30.123 -9.400 -56.064 1.00 0.00 TIP3 H +ATOM 53001 OH2 TIP3 9579 -22.596 -18.107 -55.930 1.00 0.00 TIP3 O +ATOM 53002 H1 TIP3 9579 -22.332 -17.558 -55.164 1.00 0.00 TIP3 H +ATOM 53003 H2 TIP3 9579 -21.877 -17.786 -56.489 1.00 0.00 TIP3 H +ATOM 53004 OH2 TIP3 9580 -27.752 -15.056 -56.259 1.00 0.00 TIP3 O +ATOM 53005 H1 TIP3 9580 -27.679 -16.018 -56.156 1.00 0.00 TIP3 H +ATOM 53006 H2 TIP3 9580 -27.910 -14.964 -57.213 1.00 0.00 TIP3 H +ATOM 53007 OH2 TIP3 9581 -34.585 -17.060 -59.110 1.00 0.00 TIP3 O +ATOM 53008 H1 TIP3 9581 -34.546 -16.192 -59.550 1.00 0.00 TIP3 H +ATOM 53009 H2 TIP3 9581 -35.074 -17.579 -59.775 1.00 0.00 TIP3 H +ATOM 53010 OH2 TIP3 9582 -26.895 -16.929 -60.684 1.00 0.00 TIP3 O +ATOM 53011 H1 TIP3 9582 -26.286 -17.237 -59.989 1.00 0.00 TIP3 H +ATOM 53012 H2 TIP3 9582 -26.356 -16.299 -61.179 1.00 0.00 TIP3 H +ATOM 53013 OH2 TIP3 9583 -37.927 -14.953 -57.938 1.00 0.00 TIP3 O +ATOM 53014 H1 TIP3 9583 -37.069 -15.370 -57.809 1.00 0.00 TIP3 H +ATOM 53015 H2 TIP3 9583 -37.974 -14.790 -58.911 1.00 0.00 TIP3 H +ATOM 53016 OH2 TIP3 9584 -32.892 -13.024 -59.028 1.00 0.00 TIP3 O +ATOM 53017 H1 TIP3 9584 -32.242 -13.622 -58.621 1.00 0.00 TIP3 H +ATOM 53018 H2 TIP3 9584 -33.427 -13.661 -59.547 1.00 0.00 TIP3 H +ATOM 53019 OH2 TIP3 9585 -22.042 -16.634 -53.220 1.00 0.00 TIP3 O +ATOM 53020 H1 TIP3 9585 -22.437 -15.828 -53.650 1.00 0.00 TIP3 H +ATOM 53021 H2 TIP3 9585 -21.936 -16.344 -52.312 1.00 0.00 TIP3 H +ATOM 53022 OH2 TIP3 9586 -35.907 -18.149 -55.031 1.00 0.00 TIP3 O +ATOM 53023 H1 TIP3 9586 -36.045 -17.506 -55.762 1.00 0.00 TIP3 H +ATOM 53024 H2 TIP3 9586 -36.506 -17.848 -54.329 1.00 0.00 TIP3 H +ATOM 53025 OH2 TIP3 9587 -28.516 -8.612 -61.472 1.00 0.00 TIP3 O +ATOM 53026 H1 TIP3 9587 -28.753 -8.864 -62.387 1.00 0.00 TIP3 H +ATOM 53027 H2 TIP3 9587 -28.813 -7.678 -61.456 1.00 0.00 TIP3 H +ATOM 53028 OH2 TIP3 9588 -33.276 -10.441 -54.858 1.00 0.00 TIP3 O +ATOM 53029 H1 TIP3 9588 -33.938 -9.809 -54.510 1.00 0.00 TIP3 H +ATOM 53030 H2 TIP3 9588 -32.542 -9.858 -55.092 1.00 0.00 TIP3 H +ATOM 53031 OH2 TIP3 9589 -25.028 -17.473 -58.665 1.00 0.00 TIP3 O +ATOM 53032 H1 TIP3 9589 -25.434 -18.268 -58.271 1.00 0.00 TIP3 H +ATOM 53033 H2 TIP3 9589 -24.569 -17.134 -57.880 1.00 0.00 TIP3 H +ATOM 53034 OH2 TIP3 9590 -36.031 -16.379 -56.934 1.00 0.00 TIP3 O +ATOM 53035 H1 TIP3 9590 -35.594 -15.532 -56.699 1.00 0.00 TIP3 H +ATOM 53036 H2 TIP3 9590 -35.570 -16.675 -57.750 1.00 0.00 TIP3 H +ATOM 53037 OH2 TIP3 9591 -34.795 -8.459 -53.955 1.00 0.00 TIP3 O +ATOM 53038 H1 TIP3 9591 -34.877 -7.540 -54.267 1.00 0.00 TIP3 H +ATOM 53039 H2 TIP3 9591 -35.681 -8.569 -53.524 1.00 0.00 TIP3 H +ATOM 53040 OH2 TIP3 9592 -38.719 -8.781 -63.173 1.00 0.00 TIP3 O +ATOM 53041 H1 TIP3 9592 -39.013 -8.480 -64.038 1.00 0.00 TIP3 H +ATOM 53042 H2 TIP3 9592 -38.630 -7.966 -62.645 1.00 0.00 TIP3 H +ATOM 53043 OH2 TIP3 9593 -25.136 -7.116 -56.444 1.00 0.00 TIP3 O +ATOM 53044 H1 TIP3 9593 -26.102 -7.021 -56.298 1.00 0.00 TIP3 H +ATOM 53045 H2 TIP3 9593 -24.875 -6.200 -56.646 1.00 0.00 TIP3 H +ATOM 53046 OH2 TIP3 9594 -24.915 -18.713 -54.846 1.00 0.00 TIP3 O +ATOM 53047 H1 TIP3 9594 -25.601 -18.129 -55.180 1.00 0.00 TIP3 H +ATOM 53048 H2 TIP3 9594 -24.163 -18.610 -55.476 1.00 0.00 TIP3 H +ATOM 53049 OH2 TIP3 9595 -31.871 -20.739 -57.587 1.00 0.00 TIP3 O +ATOM 53050 H1 TIP3 9595 -32.036 -21.696 -57.665 1.00 0.00 TIP3 H +ATOM 53051 H2 TIP3 9595 -32.737 -20.426 -57.243 1.00 0.00 TIP3 H +ATOM 53052 OH2 TIP3 9596 -26.844 -5.364 -59.805 1.00 0.00 TIP3 O +ATOM 53053 H1 TIP3 9596 -26.458 -6.096 -60.328 1.00 0.00 TIP3 H +ATOM 53054 H2 TIP3 9596 -26.352 -4.598 -60.180 1.00 0.00 TIP3 H +ATOM 53055 OH2 TIP3 9597 -25.541 -7.487 -61.276 1.00 0.00 TIP3 O +ATOM 53056 H1 TIP3 9597 -25.949 -8.118 -61.899 1.00 0.00 TIP3 H +ATOM 53057 H2 TIP3 9597 -25.650 -7.970 -60.438 1.00 0.00 TIP3 H +ATOM 53058 OH2 TIP3 9598 -23.989 -8.820 -52.730 1.00 0.00 TIP3 O +ATOM 53059 H1 TIP3 9598 -23.957 -9.514 -53.444 1.00 0.00 TIP3 H +ATOM 53060 H2 TIP3 9598 -23.836 -8.041 -53.290 1.00 0.00 TIP3 H +ATOM 53061 OH2 TIP3 9599 -29.524 -11.972 -63.064 1.00 0.00 TIP3 O +ATOM 53062 H1 TIP3 9599 -30.216 -11.398 -63.452 1.00 0.00 TIP3 H +ATOM 53063 H2 TIP3 9599 -28.846 -11.869 -63.750 1.00 0.00 TIP3 H +ATOM 53064 OH2 TIP3 9600 -29.487 -13.749 -65.899 1.00 0.00 TIP3 O +ATOM 53065 H1 TIP3 9600 -28.744 -13.354 -65.410 1.00 0.00 TIP3 H +ATOM 53066 H2 TIP3 9600 -29.113 -14.160 -66.682 1.00 0.00 TIP3 H +ATOM 53067 OH2 TIP3 9601 -22.084 -12.497 -54.741 1.00 0.00 TIP3 O +ATOM 53068 H1 TIP3 9601 -22.849 -11.887 -54.718 1.00 0.00 TIP3 H +ATOM 53069 H2 TIP3 9601 -21.652 -12.273 -55.574 1.00 0.00 TIP3 H +ATOM 53070 OH2 TIP3 9602 -26.000 -11.744 -62.079 1.00 0.00 TIP3 O +ATOM 53071 H1 TIP3 9602 -26.802 -11.507 -61.550 1.00 0.00 TIP3 H +ATOM 53072 H2 TIP3 9602 -25.611 -12.444 -61.536 1.00 0.00 TIP3 H +ATOM 53073 OH2 TIP3 9603 -27.139 -13.816 -52.456 1.00 0.00 TIP3 O +ATOM 53074 H1 TIP3 9603 -26.496 -13.115 -52.235 1.00 0.00 TIP3 H +ATOM 53075 H2 TIP3 9603 -27.056 -13.611 -53.415 1.00 0.00 TIP3 H +ATOM 53076 OH2 TIP3 9604 -34.430 -11.081 -60.207 1.00 0.00 TIP3 O +ATOM 53077 H1 TIP3 9604 -34.836 -11.482 -61.013 1.00 0.00 TIP3 H +ATOM 53078 H2 TIP3 9604 -33.855 -11.810 -59.881 1.00 0.00 TIP3 H +ATOM 53079 OH2 TIP3 9605 -33.156 -7.753 -57.541 1.00 0.00 TIP3 O +ATOM 53080 H1 TIP3 9605 -33.157 -8.267 -58.357 1.00 0.00 TIP3 H +ATOM 53081 H2 TIP3 9605 -32.368 -8.088 -57.079 1.00 0.00 TIP3 H +ATOM 53082 OH2 TIP3 9606 -33.757 -12.488 -56.510 1.00 0.00 TIP3 O +ATOM 53083 H1 TIP3 9606 -33.536 -12.187 -57.405 1.00 0.00 TIP3 H +ATOM 53084 H2 TIP3 9606 -33.753 -11.666 -55.970 1.00 0.00 TIP3 H +ATOM 53085 OH2 TIP3 9607 -27.711 -6.774 -55.825 1.00 0.00 TIP3 O +ATOM 53086 H1 TIP3 9607 -27.999 -6.130 -55.169 1.00 0.00 TIP3 H +ATOM 53087 H2 TIP3 9607 -27.951 -7.631 -55.405 1.00 0.00 TIP3 H +ATOM 53088 OH2 TIP3 9608 -33.112 -7.819 -51.897 1.00 0.00 TIP3 O +ATOM 53089 H1 TIP3 9608 -33.640 -7.232 -51.321 1.00 0.00 TIP3 H +ATOM 53090 H2 TIP3 9608 -33.803 -8.160 -52.517 1.00 0.00 TIP3 H +ATOM 53091 OH2 TIP3 9609 -27.165 -12.599 -64.475 1.00 0.00 TIP3 O +ATOM 53092 H1 TIP3 9609 -26.687 -12.333 -63.663 1.00 0.00 TIP3 H +ATOM 53093 H2 TIP3 9609 -26.826 -11.983 -65.160 1.00 0.00 TIP3 H +ATOM 53094 OH2 TIP3 9610 -36.245 -11.945 -52.648 1.00 0.00 TIP3 O +ATOM 53095 H1 TIP3 9610 -36.102 -11.187 -52.036 1.00 0.00 TIP3 H +ATOM 53096 H2 TIP3 9610 -37.154 -11.723 -52.965 1.00 0.00 TIP3 H +ATOM 53097 OH2 TIP3 9611 -29.488 -5.838 -60.977 1.00 0.00 TIP3 O +ATOM 53098 H1 TIP3 9611 -29.084 -5.525 -60.163 1.00 0.00 TIP3 H +ATOM 53099 H2 TIP3 9611 -30.037 -5.091 -61.248 1.00 0.00 TIP3 H +ATOM 53100 OH2 TIP3 9612 -34.957 -5.917 -51.068 1.00 0.00 TIP3 O +ATOM 53101 H1 TIP3 9612 -35.027 -5.966 -52.040 1.00 0.00 TIP3 H +ATOM 53102 H2 TIP3 9612 -35.893 -6.053 -50.803 1.00 0.00 TIP3 H +ATOM 53103 OH2 TIP3 9613 -23.529 -20.808 -64.616 1.00 0.00 TIP3 O +ATOM 53104 H1 TIP3 9613 -24.471 -20.643 -64.386 1.00 0.00 TIP3 H +ATOM 53105 H2 TIP3 9613 -23.249 -19.954 -64.991 1.00 0.00 TIP3 H +ATOM 53106 OH2 TIP3 9614 -35.460 -12.077 -62.615 1.00 0.00 TIP3 O +ATOM 53107 H1 TIP3 9614 -35.843 -11.309 -63.082 1.00 0.00 TIP3 H +ATOM 53108 H2 TIP3 9614 -36.124 -12.756 -62.790 1.00 0.00 TIP3 H +ATOM 53109 OH2 TIP3 9615 -22.391 -6.465 66.001 1.00 0.00 TIP3 O +ATOM 53110 H1 TIP3 9615 -22.216 -5.532 66.201 1.00 0.00 TIP3 H +ATOM 53111 H2 TIP3 9615 -21.489 -6.823 66.044 1.00 0.00 TIP3 H +ATOM 53112 OH2 TIP3 9616 -39.538 -9.180 -53.598 1.00 0.00 TIP3 O +ATOM 53113 H1 TIP3 9616 -39.854 -9.408 -54.478 1.00 0.00 TIP3 H +ATOM 53114 H2 TIP3 9616 -39.380 -10.120 -53.359 1.00 0.00 TIP3 H +ATOM 53115 OH2 TIP3 9617 -39.002 -6.555 -57.082 1.00 0.00 TIP3 O +ATOM 53116 H1 TIP3 9617 -38.291 -7.075 -56.697 1.00 0.00 TIP3 H +ATOM 53117 H2 TIP3 9617 -39.441 -6.234 -56.275 1.00 0.00 TIP3 H +ATOM 53118 OH2 TIP3 9618 -21.420 -6.203 -51.229 1.00 0.00 TIP3 O +ATOM 53119 H1 TIP3 9618 -21.552 -7.162 -51.250 1.00 0.00 TIP3 H +ATOM 53120 H2 TIP3 9618 -22.291 -5.945 -50.841 1.00 0.00 TIP3 H +ATOM 53121 OH2 TIP3 9619 -30.480 -6.684 -52.359 1.00 0.00 TIP3 O +ATOM 53122 H1 TIP3 9619 -30.425 -5.844 -51.846 1.00 0.00 TIP3 H +ATOM 53123 H2 TIP3 9619 -31.348 -7.063 -52.098 1.00 0.00 TIP3 H +ATOM 53124 OH2 TIP3 9620 -30.057 -2.934 -62.613 1.00 0.00 TIP3 O +ATOM 53125 H1 TIP3 9620 -30.072 -2.925 -63.584 1.00 0.00 TIP3 H +ATOM 53126 H2 TIP3 9620 -29.978 -1.993 -62.366 1.00 0.00 TIP3 H +ATOM 53127 OH2 TIP3 9621 -36.379 -4.039 -60.748 1.00 0.00 TIP3 O +ATOM 53128 H1 TIP3 9621 -36.246 -4.460 -59.872 1.00 0.00 TIP3 H +ATOM 53129 H2 TIP3 9621 -37.248 -4.413 -60.958 1.00 0.00 TIP3 H +ATOM 53130 OH2 TIP3 9622 -27.148 -3.784 -65.601 1.00 0.00 TIP3 O +ATOM 53131 H1 TIP3 9622 -26.517 -4.405 -66.046 1.00 0.00 TIP3 H +ATOM 53132 H2 TIP3 9622 -26.943 -3.974 -64.672 1.00 0.00 TIP3 H +ATOM 53133 OH2 TIP3 9623 -27.283 -3.758 -62.744 1.00 0.00 TIP3 O +ATOM 53134 H1 TIP3 9623 -28.243 -3.692 -62.579 1.00 0.00 TIP3 H +ATOM 53135 H2 TIP3 9623 -27.062 -4.528 -62.202 1.00 0.00 TIP3 H +ATOM 53136 OH2 TIP3 9624 -24.232 -14.705 -50.806 1.00 0.00 TIP3 O +ATOM 53137 H1 TIP3 9624 -24.759 -14.238 -51.477 1.00 0.00 TIP3 H +ATOM 53138 H2 TIP3 9624 -24.376 -15.626 -51.071 1.00 0.00 TIP3 H +ATOM 53139 OH2 TIP3 9625 -37.121 -8.195 -52.839 1.00 0.00 TIP3 O +ATOM 53140 H1 TIP3 9625 -37.008 -8.567 -51.930 1.00 0.00 TIP3 H +ATOM 53141 H2 TIP3 9625 -38.017 -8.580 -53.014 1.00 0.00 TIP3 H +ATOM 53142 OH2 TIP3 9626 -34.443 -19.812 -56.859 1.00 0.00 TIP3 O +ATOM 53143 H1 TIP3 9626 -35.360 -19.930 -57.189 1.00 0.00 TIP3 H +ATOM 53144 H2 TIP3 9626 -34.562 -19.058 -56.253 1.00 0.00 TIP3 H +ATOM 53145 OH2 TIP3 9627 -29.806 -20.278 -53.500 1.00 0.00 TIP3 O +ATOM 53146 H1 TIP3 9627 -29.420 -20.544 -52.651 1.00 0.00 TIP3 H +ATOM 53147 H2 TIP3 9627 -30.769 -20.207 -53.304 1.00 0.00 TIP3 H +ATOM 53148 OH2 TIP3 9628 -26.504 -16.350 -52.573 1.00 0.00 TIP3 O +ATOM 53149 H1 TIP3 9628 -27.101 -16.602 -51.827 1.00 0.00 TIP3 H +ATOM 53150 H2 TIP3 9628 -26.805 -15.428 -52.731 1.00 0.00 TIP3 H +ATOM 53151 OH2 TIP3 9629 -25.658 -11.568 65.800 1.00 0.00 TIP3 O +ATOM 53152 H1 TIP3 9629 -25.835 -11.587 64.846 1.00 0.00 TIP3 H +ATOM 53153 H2 TIP3 9629 -24.899 -10.959 65.799 1.00 0.00 TIP3 H +ATOM 53154 OH2 TIP3 9630 -30.137 -17.583 -66.012 1.00 0.00 TIP3 O +ATOM 53155 H1 TIP3 9630 -30.465 -17.554 -65.098 1.00 0.00 TIP3 H +ATOM 53156 H2 TIP3 9630 -30.444 -18.466 -66.220 1.00 0.00 TIP3 H +ATOM 53157 OH2 TIP3 9631 -34.345 -14.865 -55.451 1.00 0.00 TIP3 O +ATOM 53158 H1 TIP3 9631 -35.167 -14.840 -54.949 1.00 0.00 TIP3 H +ATOM 53159 H2 TIP3 9631 -34.378 -13.978 -55.901 1.00 0.00 TIP3 H +ATOM 53160 OH2 TIP3 9632 -34.300 -14.760 -60.735 1.00 0.00 TIP3 O +ATOM 53161 H1 TIP3 9632 -35.265 -14.966 -60.806 1.00 0.00 TIP3 H +ATOM 53162 H2 TIP3 9632 -33.990 -15.089 -61.602 1.00 0.00 TIP3 H +ATOM 53163 OH2 TIP3 9633 -28.859 -14.248 -61.939 1.00 0.00 TIP3 O +ATOM 53164 H1 TIP3 9633 -29.241 -13.411 -62.304 1.00 0.00 TIP3 H +ATOM 53165 H2 TIP3 9633 -28.192 -14.426 -62.622 1.00 0.00 TIP3 H +ATOM 53166 OH2 TIP3 9634 -29.806 -13.998 -50.393 1.00 0.00 TIP3 O +ATOM 53167 H1 TIP3 9634 -30.309 -14.803 -50.132 1.00 0.00 TIP3 H +ATOM 53168 H2 TIP3 9634 -28.911 -14.178 -50.075 1.00 0.00 TIP3 H +ATOM 53169 OH2 TIP3 9635 -27.761 -14.759 -59.060 1.00 0.00 TIP3 O +ATOM 53170 H1 TIP3 9635 -28.131 -14.176 -59.747 1.00 0.00 TIP3 H +ATOM 53171 H2 TIP3 9635 -27.791 -15.606 -59.538 1.00 0.00 TIP3 H +ATOM 53172 OH2 TIP3 9636 -36.926 -14.790 -54.102 1.00 0.00 TIP3 O +ATOM 53173 H1 TIP3 9636 -37.233 -14.065 -53.537 1.00 0.00 TIP3 H +ATOM 53174 H2 TIP3 9636 -37.384 -15.591 -53.801 1.00 0.00 TIP3 H +ATOM 53175 OH2 TIP3 9637 -33.305 -17.292 65.181 1.00 0.00 TIP3 O +ATOM 53176 H1 TIP3 9637 -33.800 -17.665 65.932 1.00 0.00 TIP3 H +ATOM 53177 H2 TIP3 9637 -33.969 -16.738 64.744 1.00 0.00 TIP3 H +ATOM 53178 OH2 TIP3 9638 -39.689 -16.993 -59.567 1.00 0.00 TIP3 O +ATOM 53179 H1 TIP3 9638 -39.184 -17.555 -58.946 1.00 0.00 TIP3 H +ATOM 53180 H2 TIP3 9638 -39.969 -17.628 -60.245 1.00 0.00 TIP3 H +ATOM 53181 OH2 TIP3 9639 -38.847 -16.668 -64.395 1.00 0.00 TIP3 O +ATOM 53182 H1 TIP3 9639 -38.291 -16.097 -64.972 1.00 0.00 TIP3 H +ATOM 53183 H2 TIP3 9639 -39.519 -16.020 -64.130 1.00 0.00 TIP3 H +ATOM 53184 OH2 TIP3 9640 -28.702 -13.123 -54.683 1.00 0.00 TIP3 O +ATOM 53185 H1 TIP3 9640 -28.207 -13.857 -55.102 1.00 0.00 TIP3 H +ATOM 53186 H2 TIP3 9640 -29.045 -13.619 -53.892 1.00 0.00 TIP3 H +ATOM 53187 OH2 TIP3 9641 -31.833 -17.165 -59.678 1.00 0.00 TIP3 O +ATOM 53188 H1 TIP3 9641 -32.776 -17.211 -59.401 1.00 0.00 TIP3 H +ATOM 53189 H2 TIP3 9641 -31.376 -17.395 -58.856 1.00 0.00 TIP3 H +ATOM 53190 OH2 TIP3 9642 -36.720 -15.870 -60.860 1.00 0.00 TIP3 O +ATOM 53191 H1 TIP3 9642 -37.620 -15.467 -61.009 1.00 0.00 TIP3 H +ATOM 53192 H2 TIP3 9642 -36.753 -16.720 -61.335 1.00 0.00 TIP3 H +ATOM 53193 OH2 TIP3 9643 -33.395 -15.595 -63.160 1.00 0.00 TIP3 O +ATOM 53194 H1 TIP3 9643 -32.437 -15.479 -63.030 1.00 0.00 TIP3 H +ATOM 53195 H2 TIP3 9643 -33.651 -14.955 -63.857 1.00 0.00 TIP3 H +ATOM 53196 OH2 TIP3 9644 -27.409 -17.882 -56.526 1.00 0.00 TIP3 O +ATOM 53197 H1 TIP3 9644 -28.046 -17.923 -55.761 1.00 0.00 TIP3 H +ATOM 53198 H2 TIP3 9644 -27.934 -18.261 -57.242 1.00 0.00 TIP3 H +ATOM 53199 OH2 TIP3 9645 -34.594 -14.341 -65.339 1.00 0.00 TIP3 O +ATOM 53200 H1 TIP3 9645 -35.207 -14.700 -66.007 1.00 0.00 TIP3 H +ATOM 53201 H2 TIP3 9645 -33.869 -14.139 -65.966 1.00 0.00 TIP3 H +ATOM 53202 OH2 TIP3 9646 -24.244 -2.338 -50.097 1.00 0.00 TIP3 O +ATOM 53203 H1 TIP3 9646 -23.962 -1.991 -50.961 1.00 0.00 TIP3 H +ATOM 53204 H2 TIP3 9646 -23.512 -2.021 -49.547 1.00 0.00 TIP3 H +ATOM 53205 OH2 TIP3 9647 -37.032 -9.457 -50.557 1.00 0.00 TIP3 O +ATOM 53206 H1 TIP3 9647 -36.102 -9.622 -50.267 1.00 0.00 TIP3 H +ATOM 53207 H2 TIP3 9647 -37.527 -9.784 -49.805 1.00 0.00 TIP3 H +ATOM 53208 OH2 TIP3 9648 -30.560 -14.461 -57.763 1.00 0.00 TIP3 O +ATOM 53209 H1 TIP3 9648 -29.958 -14.988 -58.293 1.00 0.00 TIP3 H +ATOM 53210 H2 TIP3 9648 -30.685 -14.989 -56.957 1.00 0.00 TIP3 H +ATOM 53211 OH2 TIP3 9649 -35.562 -18.338 -61.399 1.00 0.00 TIP3 O +ATOM 53212 H1 TIP3 9649 -35.881 -19.257 -61.330 1.00 0.00 TIP3 H +ATOM 53213 H2 TIP3 9649 -34.728 -18.448 -61.870 1.00 0.00 TIP3 H +ATOM 53214 OH2 TIP3 9650 -31.876 -16.120 -55.441 1.00 0.00 TIP3 O +ATOM 53215 H1 TIP3 9650 -32.715 -15.627 -55.329 1.00 0.00 TIP3 H +ATOM 53216 H2 TIP3 9650 -31.371 -15.832 -54.666 1.00 0.00 TIP3 H +ATOM 53217 OH2 TIP3 9651 -31.362 -9.853 -63.553 1.00 0.00 TIP3 O +ATOM 53218 H1 TIP3 9651 -32.084 -10.372 -63.969 1.00 0.00 TIP3 H +ATOM 53219 H2 TIP3 9651 -31.636 -9.780 -62.625 1.00 0.00 TIP3 H +ATOM 53220 OH2 TIP3 9652 -24.082 -10.064 -54.963 1.00 0.00 TIP3 O +ATOM 53221 H1 TIP3 9652 -23.501 -10.056 -55.744 1.00 0.00 TIP3 H +ATOM 53222 H2 TIP3 9652 -24.829 -10.637 -55.224 1.00 0.00 TIP3 H +ATOM 53223 OH2 TIP3 9653 -27.515 -17.151 -65.342 1.00 0.00 TIP3 O +ATOM 53224 H1 TIP3 9653 -28.416 -16.949 -65.653 1.00 0.00 TIP3 H +ATOM 53225 H2 TIP3 9653 -27.163 -16.275 -65.102 1.00 0.00 TIP3 H +ATOM 53226 OH2 TIP3 9654 -29.834 -9.586 -52.392 1.00 0.00 TIP3 O +ATOM 53227 H1 TIP3 9654 -30.228 -10.041 -51.627 1.00 0.00 TIP3 H +ATOM 53228 H2 TIP3 9654 -30.172 -8.696 -52.274 1.00 0.00 TIP3 H +ATOM 53229 OH2 TIP3 9655 -26.718 -15.134 -63.844 1.00 0.00 TIP3 O +ATOM 53230 H1 TIP3 9655 -25.850 -15.268 -63.431 1.00 0.00 TIP3 H +ATOM 53231 H2 TIP3 9655 -26.651 -14.277 -64.310 1.00 0.00 TIP3 H +ATOM 53232 OH2 TIP3 9656 -35.952 -10.434 -57.717 1.00 0.00 TIP3 O +ATOM 53233 H1 TIP3 9656 -35.618 -10.583 -58.624 1.00 0.00 TIP3 H +ATOM 53234 H2 TIP3 9656 -36.149 -11.346 -57.435 1.00 0.00 TIP3 H +ATOM 53235 OH2 TIP3 9657 -29.167 -8.341 -64.314 1.00 0.00 TIP3 O +ATOM 53236 H1 TIP3 9657 -29.688 -7.522 -64.185 1.00 0.00 TIP3 H +ATOM 53237 H2 TIP3 9657 -29.858 -9.046 -64.408 1.00 0.00 TIP3 H +ATOM 53238 OH2 TIP3 9658 -39.175 -12.228 -51.784 1.00 0.00 TIP3 O +ATOM 53239 H1 TIP3 9658 -39.095 -13.037 -51.300 1.00 0.00 TIP3 H +ATOM 53240 H2 TIP3 9658 -39.602 -12.482 -52.637 1.00 0.00 TIP3 H +ATOM 53241 OH2 TIP3 9659 -32.114 -12.638 -50.396 1.00 0.00 TIP3 O +ATOM 53242 H1 TIP3 9659 -32.534 -12.827 -51.253 1.00 0.00 TIP3 H +ATOM 53243 H2 TIP3 9659 -31.198 -12.941 -50.502 1.00 0.00 TIP3 H +ATOM 53244 OH2 TIP3 9660 -27.486 -7.162 -52.465 1.00 0.00 TIP3 O +ATOM 53245 H1 TIP3 9660 -28.416 -7.038 -52.704 1.00 0.00 TIP3 H +ATOM 53246 H2 TIP3 9660 -27.543 -6.912 -51.521 1.00 0.00 TIP3 H +ATOM 53247 OH2 TIP3 9661 -21.993 -15.045 -63.985 1.00 0.00 TIP3 O +ATOM 53248 H1 TIP3 9661 -22.401 -15.355 -64.824 1.00 0.00 TIP3 H +ATOM 53249 H2 TIP3 9661 -21.717 -14.169 -64.322 1.00 0.00 TIP3 H +ATOM 53250 OH2 TIP3 9662 -21.818 -9.129 -51.288 1.00 0.00 TIP3 O +ATOM 53251 H1 TIP3 9662 -22.739 -8.945 -51.622 1.00 0.00 TIP3 H +ATOM 53252 H2 TIP3 9662 -21.347 -9.252 -52.138 1.00 0.00 TIP3 H +ATOM 53253 OH2 TIP3 9663 -23.445 -6.282 -63.680 1.00 0.00 TIP3 O +ATOM 53254 H1 TIP3 9663 -24.014 -7.022 -63.445 1.00 0.00 TIP3 H +ATOM 53255 H2 TIP3 9663 -23.288 -6.389 -64.637 1.00 0.00 TIP3 H +ATOM 53256 OH2 TIP3 9664 -26.409 -11.282 -56.718 1.00 0.00 TIP3 O +ATOM 53257 H1 TIP3 9664 -27.315 -11.607 -56.640 1.00 0.00 TIP3 H +ATOM 53258 H2 TIP3 9664 -25.927 -12.088 -56.955 1.00 0.00 TIP3 H +ATOM 53259 OH2 TIP3 9665 -33.829 -7.074 -60.458 1.00 0.00 TIP3 O +ATOM 53260 H1 TIP3 9665 -33.325 -6.272 -60.694 1.00 0.00 TIP3 H +ATOM 53261 H2 TIP3 9665 -34.716 -6.834 -60.769 1.00 0.00 TIP3 H +ATOM 53262 OH2 TIP3 9666 -37.999 -12.183 -65.880 1.00 0.00 TIP3 O +ATOM 53263 H1 TIP3 9666 -37.460 -11.473 -65.504 1.00 0.00 TIP3 H +ATOM 53264 H2 TIP3 9666 -38.894 -11.925 -65.650 1.00 0.00 TIP3 H +ATOM 53265 OH2 TIP3 9667 -32.456 -9.385 -60.984 1.00 0.00 TIP3 O +ATOM 53266 H1 TIP3 9667 -32.793 -8.473 -60.869 1.00 0.00 TIP3 H +ATOM 53267 H2 TIP3 9667 -33.146 -9.904 -60.516 1.00 0.00 TIP3 H +ATOM 53268 OH2 TIP3 9668 -31.972 -5.186 -54.527 1.00 0.00 TIP3 O +ATOM 53269 H1 TIP3 9668 -31.484 -4.408 -54.832 1.00 0.00 TIP3 H +ATOM 53270 H2 TIP3 9668 -31.349 -5.556 -53.876 1.00 0.00 TIP3 H +ATOM 53271 OH2 TIP3 9669 -33.735 -4.417 -61.426 1.00 0.00 TIP3 O +ATOM 53272 H1 TIP3 9669 -34.699 -4.290 -61.280 1.00 0.00 TIP3 H +ATOM 53273 H2 TIP3 9669 -33.395 -3.573 -61.079 1.00 0.00 TIP3 H +ATOM 53274 OH2 TIP3 9670 -28.521 -9.258 -54.951 1.00 0.00 TIP3 O +ATOM 53275 H1 TIP3 9670 -28.760 -9.452 -54.017 1.00 0.00 TIP3 H +ATOM 53276 H2 TIP3 9670 -27.834 -9.941 -55.112 1.00 0.00 TIP3 H +ATOM 53277 OH2 TIP3 9671 -26.178 -8.149 -65.818 1.00 0.00 TIP3 O +ATOM 53278 H1 TIP3 9671 -25.876 -8.632 -65.025 1.00 0.00 TIP3 H +ATOM 53279 H2 TIP3 9671 -27.127 -8.335 -65.720 1.00 0.00 TIP3 H +ATOM 53280 OH2 TIP3 9672 -25.609 -4.631 -52.478 1.00 0.00 TIP3 O +ATOM 53281 H1 TIP3 9672 -26.314 -5.132 -52.926 1.00 0.00 TIP3 H +ATOM 53282 H2 TIP3 9672 -25.454 -3.927 -53.146 1.00 0.00 TIP3 H +ATOM 53283 OH2 TIP3 9673 -21.657 -3.739 -65.550 1.00 0.00 TIP3 O +ATOM 53284 H1 TIP3 9673 -20.961 -3.069 -65.707 1.00 0.00 TIP3 H +ATOM 53285 H2 TIP3 9673 -22.381 -3.136 -65.257 1.00 0.00 TIP3 H +ATOM 53286 OH2 TIP3 9674 -37.538 -17.326 -53.006 1.00 0.00 TIP3 O +ATOM 53287 H1 TIP3 9674 -38.462 -17.039 -53.080 1.00 0.00 TIP3 H +ATOM 53288 H2 TIP3 9674 -37.670 -18.259 -52.733 1.00 0.00 TIP3 H +ATOM 53289 OH2 TIP3 9675 -25.356 -9.492 -63.566 1.00 0.00 TIP3 O +ATOM 53290 H1 TIP3 9675 -25.608 -10.318 -63.102 1.00 0.00 TIP3 H +ATOM 53291 H2 TIP3 9675 -24.400 -9.460 -63.415 1.00 0.00 TIP3 H +ATOM 53292 OH2 TIP3 9676 -37.785 -5.564 -54.721 1.00 0.00 TIP3 O +ATOM 53293 H1 TIP3 9676 -37.646 -6.512 -54.576 1.00 0.00 TIP3 H +ATOM 53294 H2 TIP3 9676 -37.844 -5.280 -53.795 1.00 0.00 TIP3 H +ATOM 53295 OH2 TIP3 9677 -32.204 -7.038 64.814 1.00 0.00 TIP3 O +ATOM 53296 H1 TIP3 9677 -31.608 -7.696 64.418 1.00 0.00 TIP3 H +ATOM 53297 H2 TIP3 9677 -32.388 -7.410 65.702 1.00 0.00 TIP3 H +ATOM 53298 OH2 TIP3 9678 -33.228 -7.539 -64.903 1.00 0.00 TIP3 O +ATOM 53299 H1 TIP3 9678 -32.878 -8.074 -64.174 1.00 0.00 TIP3 H +ATOM 53300 H2 TIP3 9678 -33.127 -6.616 -64.585 1.00 0.00 TIP3 H +ATOM 53301 OH2 TIP3 9679 -36.704 -10.282 -64.422 1.00 0.00 TIP3 O +ATOM 53302 H1 TIP3 9679 -37.412 -9.897 -63.855 1.00 0.00 TIP3 H +ATOM 53303 H2 TIP3 9679 -36.192 -9.497 -64.684 1.00 0.00 TIP3 H +ATOM 53304 OH2 TIP3 9680 -28.743 -17.679 -54.142 1.00 0.00 TIP3 O +ATOM 53305 H1 TIP3 9680 -28.147 -17.490 -53.410 1.00 0.00 TIP3 H +ATOM 53306 H2 TIP3 9680 -29.250 -18.443 -53.806 1.00 0.00 TIP3 H +ATOM 53307 OH2 TIP3 9681 -28.107 -18.053 -62.906 1.00 0.00 TIP3 O +ATOM 53308 H1 TIP3 9681 -27.887 -17.631 -63.761 1.00 0.00 TIP3 H +ATOM 53309 H2 TIP3 9681 -27.536 -17.548 -62.322 1.00 0.00 TIP3 H +ATOM 53310 OH2 TIP3 9682 -30.366 -5.779 -64.060 1.00 0.00 TIP3 O +ATOM 53311 H1 TIP3 9682 -31.250 -5.373 -64.063 1.00 0.00 TIP3 H +ATOM 53312 H2 TIP3 9682 -29.980 -5.419 -64.872 1.00 0.00 TIP3 H +ATOM 53313 OH2 TIP3 9683 -30.867 -16.297 -62.180 1.00 0.00 TIP3 O +ATOM 53314 H1 TIP3 9683 -30.111 -15.680 -62.146 1.00 0.00 TIP3 H +ATOM 53315 H2 TIP3 9683 -31.146 -16.407 -61.248 1.00 0.00 TIP3 H +ATOM 53316 OH2 TIP3 9684 -29.761 -14.937 -53.062 1.00 0.00 TIP3 O +ATOM 53317 H1 TIP3 9684 -30.163 -14.624 -52.231 1.00 0.00 TIP3 H +ATOM 53318 H2 TIP3 9684 -29.829 -15.904 -52.980 1.00 0.00 TIP3 H +ATOM 53319 OH2 TIP3 9685 -30.053 -19.242 -61.361 1.00 0.00 TIP3 O +ATOM 53320 H1 TIP3 9685 -30.383 -18.592 -60.725 1.00 0.00 TIP3 H +ATOM 53321 H2 TIP3 9685 -29.332 -18.701 -61.775 1.00 0.00 TIP3 H +ATOM 53322 OH2 TIP3 9686 -33.010 -4.873 -64.138 1.00 0.00 TIP3 O +ATOM 53323 H1 TIP3 9686 -32.822 -4.065 -64.670 1.00 0.00 TIP3 H +ATOM 53324 H2 TIP3 9686 -33.310 -4.476 -63.292 1.00 0.00 TIP3 H +ATOM 53325 OH2 TIP3 9687 -34.335 -18.074 -64.626 1.00 0.00 TIP3 O +ATOM 53326 H1 TIP3 9687 -34.439 -17.219 -64.168 1.00 0.00 TIP3 H +ATOM 53327 H2 TIP3 9687 -33.432 -18.308 -64.333 1.00 0.00 TIP3 H +ATOM 53328 OH2 TIP3 9688 -24.209 -17.447 -52.080 1.00 0.00 TIP3 O +ATOM 53329 H1 TIP3 9688 -25.103 -17.086 -52.294 1.00 0.00 TIP3 H +ATOM 53330 H2 TIP3 9688 -23.832 -17.420 -52.988 1.00 0.00 TIP3 H +ATOM 53331 OH2 TIP3 9689 -25.438 -13.663 -58.237 1.00 0.00 TIP3 O +ATOM 53332 H1 TIP3 9689 -26.343 -14.019 -58.346 1.00 0.00 TIP3 H +ATOM 53333 H2 TIP3 9689 -25.018 -14.249 -57.580 1.00 0.00 TIP3 H +ATOM 53334 OH2 TIP3 9690 -36.085 -7.671 -65.518 1.00 0.00 TIP3 O +ATOM 53335 H1 TIP3 9690 -35.403 -7.052 -65.239 1.00 0.00 TIP3 H +ATOM 53336 H2 TIP3 9690 -35.603 -8.171 -66.212 1.00 0.00 TIP3 H +ATOM 53337 OH2 TIP3 9691 -38.023 -14.924 66.170 1.00 0.00 TIP3 O +ATOM 53338 H1 TIP3 9691 -37.788 -13.980 66.073 1.00 0.00 TIP3 H +ATOM 53339 H2 TIP3 9691 -38.714 -14.996 65.484 1.00 0.00 TIP3 H +ATOM 53340 OH2 TIP3 9692 -24.453 -4.304 -56.490 1.00 0.00 TIP3 O +ATOM 53341 H1 TIP3 9692 -24.524 -3.637 -57.202 1.00 0.00 TIP3 H +ATOM 53342 H2 TIP3 9692 -23.489 -4.282 -56.309 1.00 0.00 TIP3 H +ATOM 53343 OH2 TIP3 9693 -36.903 -20.218 -57.718 1.00 0.00 TIP3 O +ATOM 53344 H1 TIP3 9693 -37.194 -20.226 -58.652 1.00 0.00 TIP3 H +ATOM 53345 H2 TIP3 9693 -37.368 -21.029 -57.399 1.00 0.00 TIP3 H +ATOM 53346 OH2 TIP3 9694 -38.061 -6.346 -61.549 1.00 0.00 TIP3 O +ATOM 53347 H1 TIP3 9694 -38.896 -5.869 -61.603 1.00 0.00 TIP3 H +ATOM 53348 H2 TIP3 9694 -37.538 -5.859 -62.193 1.00 0.00 TIP3 H +ATOM 53349 OH2 TIP3 9695 -38.807 -3.581 -50.199 1.00 0.00 TIP3 O +ATOM 53350 H1 TIP3 9695 -38.207 -3.911 -49.517 1.00 0.00 TIP3 H +ATOM 53351 H2 TIP3 9695 -39.175 -4.433 -50.565 1.00 0.00 TIP3 H +ATOM 53352 OH2 TIP3 9696 -34.098 -4.730 -48.650 1.00 0.00 TIP3 O +ATOM 53353 H1 TIP3 9696 -33.370 -5.249 -48.279 1.00 0.00 TIP3 H +ATOM 53354 H2 TIP3 9696 -34.163 -5.081 -49.563 1.00 0.00 TIP3 H +ATOM 53355 OH2 TIP3 9697 -30.473 -5.195 65.556 1.00 0.00 TIP3 O +ATOM 53356 H1 TIP3 9697 -31.161 -5.843 65.289 1.00 0.00 TIP3 H +ATOM 53357 H2 TIP3 9697 -29.716 -5.730 65.278 1.00 0.00 TIP3 H +ATOM 53358 OH2 TIP3 9698 -27.657 -6.315 -49.852 1.00 0.00 TIP3 O +ATOM 53359 H1 TIP3 9698 -27.954 -7.212 -49.579 1.00 0.00 TIP3 H +ATOM 53360 H2 TIP3 9698 -26.858 -6.203 -49.298 1.00 0.00 TIP3 H +ATOM 53361 OH2 TIP3 9699 -25.368 -5.467 65.500 1.00 0.00 TIP3 O +ATOM 53362 H1 TIP3 9699 -25.145 -6.383 65.735 1.00 0.00 TIP3 H +ATOM 53363 H2 TIP3 9699 -24.805 -5.310 64.739 1.00 0.00 TIP3 H +ATOM 53364 OH2 TIP3 9700 -39.097 -9.953 -49.083 1.00 0.00 TIP3 O +ATOM 53365 H1 TIP3 9700 -38.737 -10.771 -49.490 1.00 0.00 TIP3 H +ATOM 53366 H2 TIP3 9700 -39.313 -9.503 -49.921 1.00 0.00 TIP3 H +ATOM 53367 OH2 TIP3 9701 -34.770 -9.525 65.184 1.00 0.00 TIP3 O +ATOM 53368 H1 TIP3 9701 -34.605 -10.382 65.604 1.00 0.00 TIP3 H +ATOM 53369 H2 TIP3 9701 -34.245 -9.603 64.366 1.00 0.00 TIP3 H +ATOM 53370 OH2 TIP3 9702 -31.828 -9.825 -49.958 1.00 0.00 TIP3 O +ATOM 53371 H1 TIP3 9702 -32.531 -9.525 -50.564 1.00 0.00 TIP3 H +ATOM 53372 H2 TIP3 9702 -32.133 -10.759 -49.883 1.00 0.00 TIP3 H +ATOM 53373 OH2 TIP3 9703 -29.484 -7.874 65.056 1.00 0.00 TIP3 O +ATOM 53374 H1 TIP3 9703 -29.490 -8.210 65.972 1.00 0.00 TIP3 H +ATOM 53375 H2 TIP3 9703 -29.361 -8.787 64.710 1.00 0.00 TIP3 H +ATOM 53376 OH2 TIP3 9704 -26.528 -9.968 -52.349 1.00 0.00 TIP3 O +ATOM 53377 H1 TIP3 9704 -25.690 -9.497 -52.506 1.00 0.00 TIP3 H +ATOM 53378 H2 TIP3 9704 -27.175 -9.264 -52.440 1.00 0.00 TIP3 H +ATOM 53379 OH2 TIP3 9705 -37.870 -12.653 -49.650 1.00 0.00 TIP3 O +ATOM 53380 H1 TIP3 9705 -37.542 -13.539 -49.789 1.00 0.00 TIP3 H +ATOM 53381 H2 TIP3 9705 -38.181 -12.652 -48.741 1.00 0.00 TIP3 H +ATOM 53382 OH2 TIP3 9706 -33.358 -11.506 -64.814 1.00 0.00 TIP3 O +ATOM 53383 H1 TIP3 9706 -33.838 -12.074 -64.194 1.00 0.00 TIP3 H +ATOM 53384 H2 TIP3 9706 -32.968 -12.160 -65.448 1.00 0.00 TIP3 H +ATOM 53385 OH2 TIP3 9707 -33.763 -13.456 -52.467 1.00 0.00 TIP3 O +ATOM 53386 H1 TIP3 9707 -34.303 -12.679 -52.204 1.00 0.00 TIP3 H +ATOM 53387 H2 TIP3 9707 -33.489 -13.203 -53.369 1.00 0.00 TIP3 H +ATOM 53388 OH2 TIP3 9708 -32.226 -13.225 65.679 1.00 0.00 TIP3 O +ATOM 53389 H1 TIP3 9708 -32.440 -13.420 64.757 1.00 0.00 TIP3 H +ATOM 53390 H2 TIP3 9708 -31.241 -13.161 65.726 1.00 0.00 TIP3 H +ATOM 53391 OH2 TIP3 9709 -28.931 -11.077 -49.086 1.00 0.00 TIP3 O +ATOM 53392 H1 TIP3 9709 -28.022 -11.210 -49.378 1.00 0.00 TIP3 H +ATOM 53393 H2 TIP3 9709 -29.177 -11.895 -48.619 1.00 0.00 TIP3 H +ATOM 53394 OH2 TIP3 9710 -23.240 -10.646 65.278 1.00 0.00 TIP3 O +ATOM 53395 H1 TIP3 9710 -23.237 -11.140 64.445 1.00 0.00 TIP3 H +ATOM 53396 H2 TIP3 9710 -22.934 -9.775 64.997 1.00 0.00 TIP3 H +ATOM 53397 OH2 TIP3 9711 -34.190 -16.304 -51.573 1.00 0.00 TIP3 O +ATOM 53398 H1 TIP3 9711 -33.569 -17.014 -51.878 1.00 0.00 TIP3 H +ATOM 53399 H2 TIP3 9711 -33.597 -15.579 -51.862 1.00 0.00 TIP3 H +ATOM 53400 OH2 TIP3 9712 -33.424 -18.280 -54.353 1.00 0.00 TIP3 O +ATOM 53401 H1 TIP3 9712 -32.807 -17.554 -54.584 1.00 0.00 TIP3 H +ATOM 53402 H2 TIP3 9712 -34.320 -17.922 -54.494 1.00 0.00 TIP3 H +ATOM 53403 OH2 TIP3 9713 -31.670 -12.481 -53.756 1.00 0.00 TIP3 O +ATOM 53404 H1 TIP3 9713 -30.871 -12.589 -54.272 1.00 0.00 TIP3 H +ATOM 53405 H2 TIP3 9713 -32.003 -11.619 -54.028 1.00 0.00 TIP3 H +ATOM 53406 OH2 TIP3 9714 -27.349 -14.726 -48.717 1.00 0.00 TIP3 O +ATOM 53407 H1 TIP3 9714 -27.079 -15.651 -48.828 1.00 0.00 TIP3 H +ATOM 53408 H2 TIP3 9714 -26.502 -14.240 -48.699 1.00 0.00 TIP3 H +ATOM 53409 OH2 TIP3 9715 -25.948 -11.803 -50.390 1.00 0.00 TIP3 O +ATOM 53410 H1 TIP3 9715 -26.288 -11.260 -51.143 1.00 0.00 TIP3 H +ATOM 53411 H2 TIP3 9715 -25.033 -11.901 -50.729 1.00 0.00 TIP3 H +ATOM 53412 OH2 TIP3 9716 -35.308 -15.021 -49.506 1.00 0.00 TIP3 O +ATOM 53413 H1 TIP3 9716 -35.965 -15.748 -49.563 1.00 0.00 TIP3 H +ATOM 53414 H2 TIP3 9716 -34.577 -15.406 -50.033 1.00 0.00 TIP3 H +ATOM 53415 OH2 TIP3 9717 -32.490 -20.531 -53.473 1.00 0.00 TIP3 O +ATOM 53416 H1 TIP3 9717 -32.651 -19.554 -53.595 1.00 0.00 TIP3 H +ATOM 53417 H2 TIP3 9717 -33.215 -20.828 -54.047 1.00 0.00 TIP3 H +ATOM 53418 OH2 TIP3 9718 -31.314 -15.986 -49.588 1.00 0.00 TIP3 O +ATOM 53419 H1 TIP3 9718 -31.644 -16.508 -48.831 1.00 0.00 TIP3 H +ATOM 53420 H2 TIP3 9718 -31.681 -16.439 -50.389 1.00 0.00 TIP3 H +ATOM 53421 OH2 TIP3 9719 -28.452 -17.039 -50.753 1.00 0.00 TIP3 O +ATOM 53422 H1 TIP3 9719 -29.431 -16.980 -50.748 1.00 0.00 TIP3 H +ATOM 53423 H2 TIP3 9719 -28.254 -17.685 -50.053 1.00 0.00 TIP3 H +ATOM 53424 OH2 TIP3 9720 -26.872 -18.436 -48.863 1.00 0.00 TIP3 O +ATOM 53425 H1 TIP3 9720 -26.937 -19.411 -48.831 1.00 0.00 TIP3 H +ATOM 53426 H2 TIP3 9720 -27.142 -18.122 -47.978 1.00 0.00 TIP3 H +ATOM 53427 OH2 TIP3 9721 -37.019 -17.139 -49.745 1.00 0.00 TIP3 O +ATOM 53428 H1 TIP3 9721 -36.882 -17.908 -50.339 1.00 0.00 TIP3 H +ATOM 53429 H2 TIP3 9721 -37.260 -17.591 -48.904 1.00 0.00 TIP3 H +ATOM 53430 OH2 TIP3 9722 -32.311 -21.180 -50.820 1.00 0.00 TIP3 O +ATOM 53431 H1 TIP3 9722 -31.531 -21.759 -50.862 1.00 0.00 TIP3 H +ATOM 53432 H2 TIP3 9722 -32.350 -20.851 -51.748 1.00 0.00 TIP3 H +ATOM 53433 OH2 TIP3 9723 -31.946 -19.540 -48.633 1.00 0.00 TIP3 O +ATOM 53434 H1 TIP3 9723 -32.079 -19.981 -49.498 1.00 0.00 TIP3 H +ATOM 53435 H2 TIP3 9723 -32.481 -18.730 -48.764 1.00 0.00 TIP3 H +ATOM 53436 OH2 TIP3 9724 -32.383 -2.609 -65.364 1.00 0.00 TIP3 O +ATOM 53437 H1 TIP3 9724 -31.396 -2.662 -65.285 1.00 0.00 TIP3 H +ATOM 53438 H2 TIP3 9724 -32.449 -1.939 -66.026 1.00 0.00 TIP3 H +ATOM 53439 OH2 TIP3 9725 -38.638 -7.996 66.122 1.00 0.00 TIP3 O +ATOM 53440 H1 TIP3 9725 -37.680 -7.857 66.328 1.00 0.00 TIP3 H +ATOM 53441 H2 TIP3 9725 -38.606 -8.629 65.385 1.00 0.00 TIP3 H +ATOM 53442 OH2 TIP3 9726 40.411 -2.356 -61.221 1.00 0.00 TIP3 O +ATOM 53443 H1 TIP3 9726 39.693 -2.912 -61.566 1.00 0.00 TIP3 H +ATOM 53444 H2 TIP3 9726 40.626 -2.995 -60.501 1.00 0.00 TIP3 H +ATOM 53445 OH2 TIP3 9727 -38.891 -4.334 -59.379 1.00 0.00 TIP3 O +ATOM 53446 H1 TIP3 9727 -39.395 -5.161 -59.254 1.00 0.00 TIP3 H +ATOM 53447 H2 TIP3 9727 -38.766 -4.027 -58.461 1.00 0.00 TIP3 H +ATOM 53448 OH2 TIP3 9728 -21.721 -3.689 -56.299 1.00 0.00 TIP3 O +ATOM 53449 H1 TIP3 9728 -21.687 -3.552 -55.335 1.00 0.00 TIP3 H +ATOM 53450 H2 TIP3 9728 -21.026 -3.091 -56.589 1.00 0.00 TIP3 H +ATOM 53451 OH2 TIP3 9729 -22.170 -4.130 -53.372 1.00 0.00 TIP3 O +ATOM 53452 H1 TIP3 9729 -22.644 -4.907 -53.745 1.00 0.00 TIP3 H +ATOM 53453 H2 TIP3 9729 -21.732 -4.553 -52.613 1.00 0.00 TIP3 H +ATOM 53454 OH2 TIP3 9730 -23.751 -8.397 -48.670 1.00 0.00 TIP3 O +ATOM 53455 H1 TIP3 9730 -24.635 -8.384 -48.257 1.00 0.00 TIP3 H +ATOM 53456 H2 TIP3 9730 -23.350 -7.591 -48.277 1.00 0.00 TIP3 H +ATOM 53457 OH2 TIP3 9731 -22.444 -10.046 -63.253 1.00 0.00 TIP3 O +ATOM 53458 H1 TIP3 9731 -21.568 -9.636 -63.156 1.00 0.00 TIP3 H +ATOM 53459 H2 TIP3 9731 -22.479 -10.749 -62.576 1.00 0.00 TIP3 H +ATOM 53460 OH2 TIP3 9732 -22.108 -12.026 -61.293 1.00 0.00 TIP3 O +ATOM 53461 H1 TIP3 9732 -22.925 -12.549 -61.059 1.00 0.00 TIP3 H +ATOM 53462 H2 TIP3 9732 -21.615 -12.126 -60.465 1.00 0.00 TIP3 H +ATOM 53463 OH2 TIP3 9733 -22.256 -9.263 -56.552 1.00 0.00 TIP3 O +ATOM 53464 H1 TIP3 9733 -21.391 -9.661 -56.729 1.00 0.00 TIP3 H +ATOM 53465 H2 TIP3 9733 -22.091 -8.301 -56.508 1.00 0.00 TIP3 H +ATOM 53466 OH2 TIP3 9734 -23.724 -6.389 -54.084 1.00 0.00 TIP3 O +ATOM 53467 H1 TIP3 9734 -24.423 -6.031 -53.515 1.00 0.00 TIP3 H +ATOM 53468 H2 TIP3 9734 -24.253 -6.786 -54.810 1.00 0.00 TIP3 H +ATOM 53469 OH2 TIP3 9735 -21.699 -12.066 -65.031 1.00 0.00 TIP3 O +ATOM 53470 H1 TIP3 9735 -22.431 -11.770 -65.600 1.00 0.00 TIP3 H +ATOM 53471 H2 TIP3 9735 -21.861 -11.458 -64.287 1.00 0.00 TIP3 H +ATOM 53472 OH2 TIP3 9736 -23.304 -15.063 65.936 1.00 0.00 TIP3 O +ATOM 53473 H1 TIP3 9736 -23.179 -14.367 65.270 1.00 0.00 TIP3 H +ATOM 53474 H2 TIP3 9736 -23.526 -15.863 65.411 1.00 0.00 TIP3 H +ATOM 53475 OH2 TIP3 9737 -24.164 -13.527 -60.668 1.00 0.00 TIP3 O +ATOM 53476 H1 TIP3 9737 -24.466 -14.423 -60.891 1.00 0.00 TIP3 H +ATOM 53477 H2 TIP3 9737 -24.619 -13.347 -59.817 1.00 0.00 TIP3 H +ATOM 53478 OH2 TIP3 9738 -39.422 -11.710 -57.022 1.00 0.00 TIP3 O +ATOM 53479 H1 TIP3 9738 -38.960 -11.489 -57.844 1.00 0.00 TIP3 H +ATOM 53480 H2 TIP3 9738 -38.687 -11.588 -56.374 1.00 0.00 TIP3 H +ATOM 53481 OH2 TIP3 9739 -23.318 -11.517 -50.988 1.00 0.00 TIP3 O +ATOM 53482 H1 TIP3 9739 -22.728 -12.294 -50.963 1.00 0.00 TIP3 H +ATOM 53483 H2 TIP3 9739 -22.724 -10.753 -51.096 1.00 0.00 TIP3 H +ATOM 53484 OH2 TIP3 9740 -21.832 -13.662 -50.413 1.00 0.00 TIP3 O +ATOM 53485 H1 TIP3 9740 -22.734 -14.031 -50.569 1.00 0.00 TIP3 H +ATOM 53486 H2 TIP3 9740 -21.282 -14.453 -50.540 1.00 0.00 TIP3 H +ATOM 53487 OH2 TIP3 9741 -24.199 -17.429 65.173 1.00 0.00 TIP3 O +ATOM 53488 H1 TIP3 9741 -23.517 -17.963 65.637 1.00 0.00 TIP3 H +ATOM 53489 H2 TIP3 9741 -24.934 -18.042 65.046 1.00 0.00 TIP3 H +ATOM 53490 OH2 TIP3 9742 -24.516 -15.877 -62.260 1.00 0.00 TIP3 O +ATOM 53491 H1 TIP3 9742 -24.294 -16.843 -62.266 1.00 0.00 TIP3 H +ATOM 53492 H2 TIP3 9742 -23.769 -15.526 -62.780 1.00 0.00 TIP3 H +ATOM 53493 OH2 TIP3 9743 -23.839 -15.434 -56.917 1.00 0.00 TIP3 O +ATOM 53494 H1 TIP3 9743 -22.920 -15.054 -56.858 1.00 0.00 TIP3 H +ATOM 53495 H2 TIP3 9743 -24.086 -15.255 -55.977 1.00 0.00 TIP3 H +ATOM 53496 OH2 TIP3 9744 -23.704 -14.859 -54.277 1.00 0.00 TIP3 O +ATOM 53497 H1 TIP3 9744 -24.562 -14.530 -53.915 1.00 0.00 TIP3 H +ATOM 53498 H2 TIP3 9744 -23.338 -13.945 -54.339 1.00 0.00 TIP3 H +ATOM 53499 OH2 TIP3 9745 -39.575 -16.104 -50.593 1.00 0.00 TIP3 O +ATOM 53500 H1 TIP3 9745 -38.671 -16.347 -50.362 1.00 0.00 TIP3 H +ATOM 53501 H2 TIP3 9745 -40.094 -16.829 -50.232 1.00 0.00 TIP3 H +ATOM 53502 OH2 TIP3 9746 -21.579 -20.577 -48.745 1.00 0.00 TIP3 O +ATOM 53503 H1 TIP3 9746 -21.209 -21.249 -49.342 1.00 0.00 TIP3 H +ATOM 53504 H2 TIP3 9746 -21.515 -19.750 -49.257 1.00 0.00 TIP3 H +ATOM 53505 OH2 TIP3 9747 -23.901 -18.602 -62.284 1.00 0.00 TIP3 O +ATOM 53506 H1 TIP3 9747 -23.621 -19.041 -61.445 1.00 0.00 TIP3 H +ATOM 53507 H2 TIP3 9747 -24.497 -19.263 -62.698 1.00 0.00 TIP3 H +ATOM 53508 OH2 TIP3 9748 -38.357 -17.908 -57.605 1.00 0.00 TIP3 O +ATOM 53509 H1 TIP3 9748 -37.828 -18.675 -57.343 1.00 0.00 TIP3 H +ATOM 53510 H2 TIP3 9748 -37.867 -17.144 -57.269 1.00 0.00 TIP3 H +ATOM 53511 OH2 TIP3 9749 -40.029 -14.401 -56.522 1.00 0.00 TIP3 O +ATOM 53512 H1 TIP3 9749 -39.464 -14.746 -57.251 1.00 0.00 TIP3 H +ATOM 53513 H2 TIP3 9749 -39.517 -13.606 -56.335 1.00 0.00 TIP3 H +ATOM 53514 OH2 TIP3 9750 -22.178 -18.504 -50.363 1.00 0.00 TIP3 O +ATOM 53515 H1 TIP3 9750 -23.089 -18.140 -50.298 1.00 0.00 TIP3 H +ATOM 53516 H2 TIP3 9750 -22.371 -18.986 -51.178 1.00 0.00 TIP3 H +ATOM 53517 OH2 TIP3 9751 -22.050 -18.551 -65.812 1.00 0.00 TIP3 O +ATOM 53518 H1 TIP3 9751 -21.607 -19.273 -66.296 1.00 0.00 TIP3 H +ATOM 53519 H2 TIP3 9751 -21.280 -17.968 -65.619 1.00 0.00 TIP3 H +ATOM 53520 OH2 TIP3 9752 -39.799 -18.848 -63.530 1.00 0.00 TIP3 O +ATOM 53521 H1 TIP3 9752 -40.552 -18.526 -62.992 1.00 0.00 TIP3 H +ATOM 53522 H2 TIP3 9752 -39.271 -18.024 -63.686 1.00 0.00 TIP3 H +ATOM 53523 OH2 TIP3 9753 -25.030 -3.631 -60.622 1.00 0.00 TIP3 O +ATOM 53524 H1 TIP3 9753 -24.342 -3.895 -61.264 1.00 0.00 TIP3 H +ATOM 53525 H2 TIP3 9753 -24.523 -3.103 -59.983 1.00 0.00 TIP3 H +ATOM 53526 OH2 TIP3 9754 40.629 -20.127 -54.204 1.00 0.00 TIP3 O +ATOM 53527 H1 TIP3 9754 39.791 -20.341 -53.749 1.00 0.00 TIP3 H +ATOM 53528 H2 TIP3 9754 40.276 -19.388 -54.760 1.00 0.00 TIP3 H +ATOM 53529 OH2 TIP3 9755 -37.525 -6.659 -50.101 1.00 0.00 TIP3 O +ATOM 53530 H1 TIP3 9755 -38.335 -6.522 -50.640 1.00 0.00 TIP3 H +ATOM 53531 H2 TIP3 9755 -37.878 -6.831 -49.230 1.00 0.00 TIP3 H +ATOM 53532 OH2 TIP3 9756 -34.652 -5.683 -53.845 1.00 0.00 TIP3 O +ATOM 53533 H1 TIP3 9756 -35.023 -4.818 -54.107 1.00 0.00 TIP3 H +ATOM 53534 H2 TIP3 9756 -33.733 -5.590 -54.170 1.00 0.00 TIP3 H +ATOM 53535 OH2 TIP3 9757 -30.349 -4.255 -50.988 1.00 0.00 TIP3 O +ATOM 53536 H1 TIP3 9757 -30.243 -4.624 -50.083 1.00 0.00 TIP3 H +ATOM 53537 H2 TIP3 9757 -29.436 -3.955 -51.191 1.00 0.00 TIP3 H +ATOM 53538 OH2 TIP3 9758 -28.059 -2.999 -51.644 1.00 0.00 TIP3 O +ATOM 53539 H1 TIP3 9758 -27.313 -3.561 -51.886 1.00 0.00 TIP3 H +ATOM 53540 H2 TIP3 9758 -27.694 -2.534 -50.863 1.00 0.00 TIP3 H +ATOM 53541 OH2 TIP3 9759 -23.022 -20.424 -52.433 1.00 0.00 TIP3 O +ATOM 53542 H1 TIP3 9759 -23.800 -20.063 -52.906 1.00 0.00 TIP3 H +ATOM 53543 H2 TIP3 9759 -22.902 -21.204 -53.041 1.00 0.00 TIP3 H +ATOM 53544 OH2 TIP3 9760 -37.251 -2.454 -53.887 1.00 0.00 TIP3 O +ATOM 53545 H1 TIP3 9760 -38.057 -2.007 -54.240 1.00 0.00 TIP3 H +ATOM 53546 H2 TIP3 9760 -37.545 -2.666 -52.992 1.00 0.00 TIP3 H +ATOM 53547 OH2 TIP3 9761 -34.783 -2.878 -54.813 1.00 0.00 TIP3 O +ATOM 53548 H1 TIP3 9761 -35.682 -2.734 -54.430 1.00 0.00 TIP3 H +ATOM 53549 H2 TIP3 9761 -34.834 -2.303 -55.597 1.00 0.00 TIP3 H +ATOM 53550 OH2 TIP3 9762 -30.062 -2.995 -55.637 1.00 0.00 TIP3 O +ATOM 53551 H1 TIP3 9762 -30.523 -2.431 -56.276 1.00 0.00 TIP3 H +ATOM 53552 H2 TIP3 9762 -29.931 -2.366 -54.892 1.00 0.00 TIP3 H +ATOM 53553 OH2 TIP3 9763 -27.816 -4.215 -54.547 1.00 0.00 TIP3 O +ATOM 53554 H1 TIP3 9763 -28.625 -3.893 -54.981 1.00 0.00 TIP3 H +ATOM 53555 H2 TIP3 9763 -27.273 -3.414 -54.640 1.00 0.00 TIP3 H +ATOM 53556 OH2 TIP3 9764 -25.217 -2.626 -54.397 1.00 0.00 TIP3 O +ATOM 53557 H1 TIP3 9764 -25.209 -1.665 -54.619 1.00 0.00 TIP3 H +ATOM 53558 H2 TIP3 9764 -25.002 -3.003 -55.275 1.00 0.00 TIP3 H +ATOM 53559 OH2 TIP3 9765 -37.717 -3.791 -57.012 1.00 0.00 TIP3 O +ATOM 53560 H1 TIP3 9765 -37.875 -4.246 -56.159 1.00 0.00 TIP3 H +ATOM 53561 H2 TIP3 9765 -36.929 -4.248 -57.356 1.00 0.00 TIP3 H +ATOM 53562 OH2 TIP3 9766 -35.738 -5.153 -58.289 1.00 0.00 TIP3 O +ATOM 53563 H1 TIP3 9766 -35.889 -6.081 -58.000 1.00 0.00 TIP3 H +ATOM 53564 H2 TIP3 9766 -34.874 -4.960 -57.862 1.00 0.00 TIP3 H +ATOM 53565 OH2 TIP3 9767 -33.100 -4.633 -57.382 1.00 0.00 TIP3 O +ATOM 53566 H1 TIP3 9767 -32.950 -5.558 -57.639 1.00 0.00 TIP3 H +ATOM 53567 H2 TIP3 9767 -33.027 -4.677 -56.417 1.00 0.00 TIP3 H +ATOM 53568 OH2 TIP3 9768 -29.678 -18.962 -58.318 1.00 0.00 TIP3 O +ATOM 53569 H1 TIP3 9768 -30.323 -19.601 -57.964 1.00 0.00 TIP3 H +ATOM 53570 H2 TIP3 9768 -29.079 -19.528 -58.814 1.00 0.00 TIP3 H +ATOM 53571 OH2 TIP3 9769 -24.476 -20.988 -58.338 1.00 0.00 TIP3 O +ATOM 53572 H1 TIP3 9769 -23.885 -20.300 -58.704 1.00 0.00 TIP3 H +ATOM 53573 H2 TIP3 9769 -25.370 -20.593 -58.427 1.00 0.00 TIP3 H +ATOM 53574 OH2 TIP3 9770 -22.868 -19.640 -60.024 1.00 0.00 TIP3 O +ATOM 53575 H1 TIP3 9770 -22.199 -20.279 -60.374 1.00 0.00 TIP3 H +ATOM 53576 H2 TIP3 9770 -22.238 -18.919 -59.784 1.00 0.00 TIP3 H +ATOM 53577 OH2 TIP3 9771 -37.248 -20.368 -60.439 1.00 0.00 TIP3 O +ATOM 53578 H1 TIP3 9771 -38.049 -20.547 -60.961 1.00 0.00 TIP3 H +ATOM 53579 H2 TIP3 9771 -36.840 -21.255 -60.467 1.00 0.00 TIP3 H +ATOM 53580 OH2 TIP3 9772 -38.370 -20.653 -64.714 1.00 0.00 TIP3 O +ATOM 53581 H1 TIP3 9772 -37.981 -19.933 -65.255 1.00 0.00 TIP3 H +ATOM 53582 H2 TIP3 9772 -39.015 -20.100 -64.198 1.00 0.00 TIP3 H +ATOM 53583 OH2 TIP3 9773 -32.856 -20.410 -60.589 1.00 0.00 TIP3 O +ATOM 53584 H1 TIP3 9773 -31.938 -20.124 -60.733 1.00 0.00 TIP3 H +ATOM 53585 H2 TIP3 9773 -32.855 -20.627 -59.654 1.00 0.00 TIP3 H +ATOM 53586 OH2 TIP3 9774 -27.096 -20.405 -59.061 1.00 0.00 TIP3 O +ATOM 53587 H1 TIP3 9774 -27.192 -20.296 -60.011 1.00 0.00 TIP3 H +ATOM 53588 H2 TIP3 9774 -27.482 -21.296 -58.875 1.00 0.00 TIP3 H +ATOM 53589 OH2 TIP3 9775 -25.802 -20.436 -63.314 1.00 0.00 TIP3 O +ATOM 53590 H1 TIP3 9775 -26.528 -19.822 -63.495 1.00 0.00 TIP3 H +ATOM 53591 H2 TIP3 9775 -26.295 -21.251 -63.085 1.00 0.00 TIP3 H +ATOM 53592 OH2 TIP3 9776 -38.587 -4.631 -63.707 1.00 0.00 TIP3 O +ATOM 53593 H1 TIP3 9776 -39.155 -4.648 -64.484 1.00 0.00 TIP3 H +ATOM 53594 H2 TIP3 9776 -38.538 -3.670 -63.563 1.00 0.00 TIP3 H +ATOM 53595 OH2 TIP3 9777 -36.786 -18.796 66.149 1.00 0.00 TIP3 O +ATOM 53596 H1 TIP3 9777 -36.181 -19.155 65.499 1.00 0.00 TIP3 H +ATOM 53597 H2 TIP3 9777 -36.145 -18.294 66.685 1.00 0.00 TIP3 H +ATOM 53598 OH2 TIP3 9778 -31.718 -18.428 -63.749 1.00 0.00 TIP3 O +ATOM 53599 H1 TIP3 9778 -31.387 -18.991 -63.031 1.00 0.00 TIP3 H +ATOM 53600 H2 TIP3 9778 -31.554 -17.556 -63.320 1.00 0.00 TIP3 H +ATOM 53601 OH2 TIP3 9779 -29.707 -2.996 -65.371 1.00 0.00 TIP3 O +ATOM 53602 H1 TIP3 9779 -28.735 -3.076 -65.497 1.00 0.00 TIP3 H +ATOM 53603 H2 TIP3 9779 -29.964 -3.771 -65.924 1.00 0.00 TIP3 H +ATOM 53604 OH2 TIP3 9780 -23.082 -3.840 -62.593 1.00 0.00 TIP3 O +ATOM 53605 H1 TIP3 9780 -23.235 -4.649 -63.138 1.00 0.00 TIP3 H +ATOM 53606 H2 TIP3 9780 -23.096 -3.124 -63.265 1.00 0.00 TIP3 H +ATOM 53607 OH2 TIP3 9781 -37.376 -19.776 -50.896 1.00 0.00 TIP3 O +ATOM 53608 H1 TIP3 9781 -37.806 -20.610 -50.637 1.00 0.00 TIP3 H +ATOM 53609 H2 TIP3 9781 -36.463 -19.910 -50.546 1.00 0.00 TIP3 H +ATOM 53610 OH2 TIP3 9782 -35.401 -20.364 -49.220 1.00 0.00 TIP3 O +ATOM 53611 H1 TIP3 9782 -34.520 -20.670 -49.506 1.00 0.00 TIP3 H +ATOM 53612 H2 TIP3 9782 -35.775 -21.198 -48.880 1.00 0.00 TIP3 H +ATOM 53613 OH2 TIP3 9783 -36.930 -3.550 66.009 1.00 0.00 TIP3 O +ATOM 53614 H1 TIP3 9783 -37.127 -3.158 66.871 1.00 0.00 TIP3 H +ATOM 53615 H2 TIP3 9783 -36.021 -3.828 66.063 1.00 0.00 TIP3 H +ATOM 53616 OH2 TIP3 9784 -27.005 -21.124 -49.147 1.00 0.00 TIP3 O +ATOM 53617 H1 TIP3 9784 -26.903 -21.642 -48.323 1.00 0.00 TIP3 H +ATOM 53618 H2 TIP3 9784 -26.089 -21.149 -49.505 1.00 0.00 TIP3 H +ATOM 53619 OH2 TIP3 9785 -23.772 -5.067 -50.566 1.00 0.00 TIP3 O +ATOM 53620 H1 TIP3 9785 -24.575 -5.193 -51.117 1.00 0.00 TIP3 H +ATOM 53621 H2 TIP3 9785 -23.898 -4.131 -50.321 1.00 0.00 TIP3 H +ATOM 53622 OH2 TIP3 9786 -9.433 -11.219 -60.486 1.00 0.00 TIP3 O +ATOM 53623 H1 TIP3 9786 -9.358 -10.244 -60.587 1.00 0.00 TIP3 H +ATOM 53624 H2 TIP3 9786 -10.074 -11.427 -61.181 1.00 0.00 TIP3 H +ATOM 53625 OH2 TIP3 9787 -10.626 -11.959 -56.994 1.00 0.00 TIP3 O +ATOM 53626 H1 TIP3 9787 -10.456 -12.631 -56.306 1.00 0.00 TIP3 H +ATOM 53627 H2 TIP3 9787 -10.824 -12.524 -57.761 1.00 0.00 TIP3 H +ATOM 53628 OH2 TIP3 9788 -18.046 -12.272 -55.588 1.00 0.00 TIP3 O +ATOM 53629 H1 TIP3 9788 -18.117 -12.985 -54.913 1.00 0.00 TIP3 H +ATOM 53630 H2 TIP3 9788 -17.415 -11.692 -55.142 1.00 0.00 TIP3 H +ATOM 53631 OH2 TIP3 9789 -6.824 -9.005 -58.756 1.00 0.00 TIP3 O +ATOM 53632 H1 TIP3 9789 -7.210 -9.730 -58.255 1.00 0.00 TIP3 H +ATOM 53633 H2 TIP3 9789 -6.778 -8.304 -58.079 1.00 0.00 TIP3 H +ATOM 53634 OH2 TIP3 9790 -17.240 -7.806 -57.105 1.00 0.00 TIP3 O +ATOM 53635 H1 TIP3 9790 -17.551 -8.706 -57.312 1.00 0.00 TIP3 H +ATOM 53636 H2 TIP3 9790 -16.281 -7.947 -57.011 1.00 0.00 TIP3 H +ATOM 53637 OH2 TIP3 9791 -20.689 -14.289 -61.448 1.00 0.00 TIP3 O +ATOM 53638 H1 TIP3 9791 -21.051 -13.426 -61.673 1.00 0.00 TIP3 H +ATOM 53639 H2 TIP3 9791 -21.051 -14.835 -62.166 1.00 0.00 TIP3 H +ATOM 53640 OH2 TIP3 9792 -19.764 -12.045 -59.348 1.00 0.00 TIP3 O +ATOM 53641 H1 TIP3 9792 -19.611 -12.924 -58.896 1.00 0.00 TIP3 H +ATOM 53642 H2 TIP3 9792 -19.031 -12.107 -59.974 1.00 0.00 TIP3 H +ATOM 53643 OH2 TIP3 9793 -9.726 -3.858 -58.593 1.00 0.00 TIP3 O +ATOM 53644 H1 TIP3 9793 -9.047 -4.543 -58.843 1.00 0.00 TIP3 H +ATOM 53645 H2 TIP3 9793 -9.890 -4.160 -57.689 1.00 0.00 TIP3 H +ATOM 53646 OH2 TIP3 9794 -12.152 -9.595 -56.544 1.00 0.00 TIP3 O +ATOM 53647 H1 TIP3 9794 -11.744 -10.162 -57.216 1.00 0.00 TIP3 H +ATOM 53648 H2 TIP3 9794 -11.329 -9.374 -56.056 1.00 0.00 TIP3 H +ATOM 53649 OH2 TIP3 9795 -3.510 -17.904 -55.909 1.00 0.00 TIP3 O +ATOM 53650 H1 TIP3 9795 -3.354 -17.326 -55.120 1.00 0.00 TIP3 H +ATOM 53651 H2 TIP3 9795 -2.913 -17.479 -56.542 1.00 0.00 TIP3 H +ATOM 53652 OH2 TIP3 9796 -8.999 -15.083 -56.288 1.00 0.00 TIP3 O +ATOM 53653 H1 TIP3 9796 -8.763 -16.035 -56.216 1.00 0.00 TIP3 H +ATOM 53654 H2 TIP3 9796 -9.042 -14.983 -57.256 1.00 0.00 TIP3 H +ATOM 53655 OH2 TIP3 9797 -16.265 -16.786 -59.377 1.00 0.00 TIP3 O +ATOM 53656 H1 TIP3 9797 -15.668 -16.165 -59.806 1.00 0.00 TIP3 H +ATOM 53657 H2 TIP3 9797 -16.256 -17.571 -59.970 1.00 0.00 TIP3 H +ATOM 53658 OH2 TIP3 9798 -8.061 -16.890 -60.710 1.00 0.00 TIP3 O +ATOM 53659 H1 TIP3 9798 -7.467 -17.226 -60.004 1.00 0.00 TIP3 H +ATOM 53660 H2 TIP3 9798 -7.478 -16.273 -61.183 1.00 0.00 TIP3 H +ATOM 53661 OH2 TIP3 9799 -19.081 -14.405 -58.268 1.00 0.00 TIP3 O +ATOM 53662 H1 TIP3 9799 -18.573 -15.085 -57.762 1.00 0.00 TIP3 H +ATOM 53663 H2 TIP3 9799 -19.058 -14.925 -59.109 1.00 0.00 TIP3 H +ATOM 53664 OH2 TIP3 9800 -14.061 -13.067 -58.929 1.00 0.00 TIP3 O +ATOM 53665 H1 TIP3 9800 -13.340 -13.669 -58.637 1.00 0.00 TIP3 H +ATOM 53666 H2 TIP3 9800 -14.531 -13.713 -59.516 1.00 0.00 TIP3 H +ATOM 53667 OH2 TIP3 9801 -3.157 -16.525 -53.616 1.00 0.00 TIP3 O +ATOM 53668 H1 TIP3 9801 -3.701 -15.711 -53.740 1.00 0.00 TIP3 H +ATOM 53669 H2 TIP3 9801 -3.000 -16.491 -52.656 1.00 0.00 TIP3 H +ATOM 53670 OH2 TIP3 9802 -17.029 -18.150 -54.961 1.00 0.00 TIP3 O +ATOM 53671 H1 TIP3 9802 -17.128 -17.593 -55.764 1.00 0.00 TIP3 H +ATOM 53672 H2 TIP3 9802 -17.658 -17.732 -54.361 1.00 0.00 TIP3 H +ATOM 53673 OH2 TIP3 9803 -9.690 -8.672 -61.462 1.00 0.00 TIP3 O +ATOM 53674 H1 TIP3 9803 -9.842 -8.893 -62.395 1.00 0.00 TIP3 H +ATOM 53675 H2 TIP3 9803 -9.939 -7.733 -61.412 1.00 0.00 TIP3 H +ATOM 53676 OH2 TIP3 9804 -14.462 -10.378 -54.983 1.00 0.00 TIP3 O +ATOM 53677 H1 TIP3 9804 -15.084 -9.795 -54.497 1.00 0.00 TIP3 H +ATOM 53678 H2 TIP3 9804 -13.676 -9.815 -55.069 1.00 0.00 TIP3 H +ATOM 53679 OH2 TIP3 9805 -6.256 -17.553 -58.673 1.00 0.00 TIP3 O +ATOM 53680 H1 TIP3 9805 -6.498 -18.302 -58.121 1.00 0.00 TIP3 H +ATOM 53681 H2 TIP3 9805 -5.587 -17.118 -58.113 1.00 0.00 TIP3 H +ATOM 53682 OH2 TIP3 9806 -17.365 -16.131 -57.031 1.00 0.00 TIP3 O +ATOM 53683 H1 TIP3 9806 -16.650 -15.630 -56.608 1.00 0.00 TIP3 H +ATOM 53684 H2 TIP3 9806 -16.850 -16.617 -57.735 1.00 0.00 TIP3 H +ATOM 53685 OH2 TIP3 9807 -15.921 -8.424 -53.949 1.00 0.00 TIP3 O +ATOM 53686 H1 TIP3 9807 -16.025 -7.527 -54.308 1.00 0.00 TIP3 H +ATOM 53687 H2 TIP3 9807 -16.814 -8.542 -53.523 1.00 0.00 TIP3 H +ATOM 53688 OH2 TIP3 9808 -19.979 -8.849 -63.134 1.00 0.00 TIP3 O +ATOM 53689 H1 TIP3 9808 -20.097 -8.501 -64.044 1.00 0.00 TIP3 H +ATOM 53690 H2 TIP3 9808 -19.804 -7.997 -62.677 1.00 0.00 TIP3 H +ATOM 53691 OH2 TIP3 9809 -6.276 -7.156 -56.412 1.00 0.00 TIP3 O +ATOM 53692 H1 TIP3 9809 -7.243 -7.027 -56.292 1.00 0.00 TIP3 H +ATOM 53693 H2 TIP3 9809 -6.007 -6.249 -56.643 1.00 0.00 TIP3 H +ATOM 53694 OH2 TIP3 9810 -5.933 -18.846 -54.978 1.00 0.00 TIP3 O +ATOM 53695 H1 TIP3 9810 -6.675 -18.254 -55.192 1.00 0.00 TIP3 H +ATOM 53696 H2 TIP3 9810 -5.213 -18.451 -55.518 1.00 0.00 TIP3 H +ATOM 53697 OH2 TIP3 9811 -13.223 -21.295 -56.879 1.00 0.00 TIP3 O +ATOM 53698 H1 TIP3 9811 -13.314 -21.725 -57.741 1.00 0.00 TIP3 H +ATOM 53699 H2 TIP3 9811 -13.700 -20.463 -57.140 1.00 0.00 TIP3 H +ATOM 53700 OH2 TIP3 9812 -8.035 -5.335 -59.894 1.00 0.00 TIP3 O +ATOM 53701 H1 TIP3 9812 -7.636 -6.145 -60.302 1.00 0.00 TIP3 H +ATOM 53702 H2 TIP3 9812 -7.368 -4.674 -60.182 1.00 0.00 TIP3 H +ATOM 53703 OH2 TIP3 9813 -6.823 -7.394 -61.241 1.00 0.00 TIP3 O +ATOM 53704 H1 TIP3 9813 -6.981 -8.071 -61.935 1.00 0.00 TIP3 H +ATOM 53705 H2 TIP3 9813 -6.749 -7.979 -60.468 1.00 0.00 TIP3 H +ATOM 53706 OH2 TIP3 9814 -5.215 -8.841 -52.790 1.00 0.00 TIP3 O +ATOM 53707 H1 TIP3 9814 -5.054 -9.541 -53.463 1.00 0.00 TIP3 H +ATOM 53708 H2 TIP3 9814 -4.999 -8.034 -53.290 1.00 0.00 TIP3 H +ATOM 53709 OH2 TIP3 9815 -10.769 -11.937 -62.990 1.00 0.00 TIP3 O +ATOM 53710 H1 TIP3 9815 -11.394 -11.351 -63.449 1.00 0.00 TIP3 H +ATOM 53711 H2 TIP3 9815 -10.011 -11.959 -63.619 1.00 0.00 TIP3 H +ATOM 53712 OH2 TIP3 9816 -10.689 -13.515 -66.036 1.00 0.00 TIP3 O +ATOM 53713 H1 TIP3 9816 -9.973 -13.394 -65.379 1.00 0.00 TIP3 H +ATOM 53714 H2 TIP3 9816 -10.314 -14.149 -66.663 1.00 0.00 TIP3 H +ATOM 53715 OH2 TIP3 9817 -3.276 -12.513 -54.799 1.00 0.00 TIP3 O +ATOM 53716 H1 TIP3 9817 -3.941 -11.796 -54.783 1.00 0.00 TIP3 H +ATOM 53717 H2 TIP3 9817 -2.769 -12.262 -55.592 1.00 0.00 TIP3 H +ATOM 53718 OH2 TIP3 9818 -7.259 -11.707 -61.913 1.00 0.00 TIP3 O +ATOM 53719 H1 TIP3 9818 -8.042 -11.587 -61.341 1.00 0.00 TIP3 H +ATOM 53720 H2 TIP3 9818 -6.738 -12.427 -61.522 1.00 0.00 TIP3 H +ATOM 53721 OH2 TIP3 9819 -7.250 -13.329 -53.361 1.00 0.00 TIP3 O +ATOM 53722 H1 TIP3 9819 -7.350 -12.821 -52.533 1.00 0.00 TIP3 H +ATOM 53723 H2 TIP3 9819 -8.119 -13.216 -53.773 1.00 0.00 TIP3 H +ATOM 53724 OH2 TIP3 9820 -15.617 -11.134 -60.256 1.00 0.00 TIP3 O +ATOM 53725 H1 TIP3 9820 -15.993 -11.462 -61.122 1.00 0.00 TIP3 H +ATOM 53726 H2 TIP3 9820 -14.978 -11.868 -60.107 1.00 0.00 TIP3 H +ATOM 53727 OH2 TIP3 9821 -14.371 -7.882 -57.482 1.00 0.00 TIP3 O +ATOM 53728 H1 TIP3 9821 -14.238 -8.097 -58.414 1.00 0.00 TIP3 H +ATOM 53729 H2 TIP3 9821 -13.489 -8.054 -57.095 1.00 0.00 TIP3 H +ATOM 53730 OH2 TIP3 9822 -15.023 -12.606 -56.096 1.00 0.00 TIP3 O +ATOM 53731 H1 TIP3 9822 -14.358 -12.777 -56.787 1.00 0.00 TIP3 H +ATOM 53732 H2 TIP3 9822 -14.727 -11.791 -55.629 1.00 0.00 TIP3 H +ATOM 53733 OH2 TIP3 9823 -8.836 -6.759 -55.836 1.00 0.00 TIP3 O +ATOM 53734 H1 TIP3 9823 -9.107 -6.109 -55.179 1.00 0.00 TIP3 H +ATOM 53735 H2 TIP3 9823 -9.112 -7.602 -55.415 1.00 0.00 TIP3 H +ATOM 53736 OH2 TIP3 9824 -14.290 -7.830 -51.895 1.00 0.00 TIP3 O +ATOM 53737 H1 TIP3 9824 -14.839 -7.304 -51.288 1.00 0.00 TIP3 H +ATOM 53738 H2 TIP3 9824 -14.964 -8.160 -52.538 1.00 0.00 TIP3 H +ATOM 53739 OH2 TIP3 9825 -8.660 -12.655 -64.364 1.00 0.00 TIP3 O +ATOM 53740 H1 TIP3 9825 -7.942 -12.509 -63.695 1.00 0.00 TIP3 H +ATOM 53741 H2 TIP3 9825 -8.243 -12.170 -65.100 1.00 0.00 TIP3 H +ATOM 53742 OH2 TIP3 9826 -17.380 -11.714 -52.792 1.00 0.00 TIP3 O +ATOM 53743 H1 TIP3 9826 -17.303 -11.119 -52.023 1.00 0.00 TIP3 H +ATOM 53744 H2 TIP3 9826 -18.347 -11.717 -52.878 1.00 0.00 TIP3 H +ATOM 53745 OH2 TIP3 9827 -10.628 -5.811 -60.945 1.00 0.00 TIP3 O +ATOM 53746 H1 TIP3 9827 -10.203 -5.502 -60.135 1.00 0.00 TIP3 H +ATOM 53747 H2 TIP3 9827 -11.238 -5.150 -61.261 1.00 0.00 TIP3 H +ATOM 53748 OH2 TIP3 9828 -16.061 -5.860 -51.161 1.00 0.00 TIP3 O +ATOM 53749 H1 TIP3 9828 -16.248 -6.042 -52.104 1.00 0.00 TIP3 H +ATOM 53750 H2 TIP3 9828 -16.951 -6.042 -50.785 1.00 0.00 TIP3 H +ATOM 53751 OH2 TIP3 9829 -4.657 -20.812 -64.623 1.00 0.00 TIP3 O +ATOM 53752 H1 TIP3 9829 -5.600 -20.660 -64.374 1.00 0.00 TIP3 H +ATOM 53753 H2 TIP3 9829 -4.409 -19.958 -65.025 1.00 0.00 TIP3 H +ATOM 53754 OH2 TIP3 9830 -16.838 -11.994 -62.465 1.00 0.00 TIP3 O +ATOM 53755 H1 TIP3 9830 -16.954 -11.339 -63.181 1.00 0.00 TIP3 H +ATOM 53756 H2 TIP3 9830 -17.191 -12.798 -62.896 1.00 0.00 TIP3 H +ATOM 53757 OH2 TIP3 9831 -3.526 -6.505 66.059 1.00 0.00 TIP3 O +ATOM 53758 H1 TIP3 9831 -3.363 -5.561 66.231 1.00 0.00 TIP3 H +ATOM 53759 H2 TIP3 9831 -2.615 -6.855 66.014 1.00 0.00 TIP3 H +ATOM 53760 OH2 TIP3 9832 -20.525 -9.623 -53.643 1.00 0.00 TIP3 O +ATOM 53761 H1 TIP3 9832 -21.002 -9.705 -54.487 1.00 0.00 TIP3 H +ATOM 53762 H2 TIP3 9832 -20.469 -10.577 -53.435 1.00 0.00 TIP3 H +ATOM 53763 OH2 TIP3 9833 -20.764 -6.921 -56.943 1.00 0.00 TIP3 O +ATOM 53764 H1 TIP3 9833 -19.811 -7.026 -56.877 1.00 0.00 TIP3 H +ATOM 53765 H2 TIP3 9833 -20.906 -6.100 -56.445 1.00 0.00 TIP3 H +ATOM 53766 OH2 TIP3 9834 -2.574 -6.190 -51.224 1.00 0.00 TIP3 O +ATOM 53767 H1 TIP3 9834 -2.710 -7.145 -51.283 1.00 0.00 TIP3 H +ATOM 53768 H2 TIP3 9834 -3.452 -5.938 -50.852 1.00 0.00 TIP3 H +ATOM 53769 OH2 TIP3 9835 -11.700 -6.605 -52.448 1.00 0.00 TIP3 O +ATOM 53770 H1 TIP3 9835 -11.475 -5.922 -51.781 1.00 0.00 TIP3 H +ATOM 53771 H2 TIP3 9835 -12.437 -7.121 -52.068 1.00 0.00 TIP3 H +ATOM 53772 OH2 TIP3 9836 -11.065 -2.948 -62.790 1.00 0.00 TIP3 O +ATOM 53773 H1 TIP3 9836 -11.224 -3.092 -63.756 1.00 0.00 TIP3 H +ATOM 53774 H2 TIP3 9836 -11.093 -1.984 -62.808 1.00 0.00 TIP3 H +ATOM 53775 OH2 TIP3 9837 -17.477 -4.065 -60.719 1.00 0.00 TIP3 O +ATOM 53776 H1 TIP3 9837 -17.371 -4.464 -59.822 1.00 0.00 TIP3 H +ATOM 53777 H2 TIP3 9837 -18.347 -4.426 -60.954 1.00 0.00 TIP3 H +ATOM 53778 OH2 TIP3 9838 -8.194 -3.682 -65.610 1.00 0.00 TIP3 O +ATOM 53779 H1 TIP3 9838 -7.637 -4.349 -66.085 1.00 0.00 TIP3 H +ATOM 53780 H2 TIP3 9838 -8.067 -4.047 -64.711 1.00 0.00 TIP3 H +ATOM 53781 OH2 TIP3 9839 -8.320 -4.367 -63.026 1.00 0.00 TIP3 O +ATOM 53782 H1 TIP3 9839 -9.287 -4.359 -62.969 1.00 0.00 TIP3 H +ATOM 53783 H2 TIP3 9839 -8.042 -4.853 -62.232 1.00 0.00 TIP3 H +ATOM 53784 OH2 TIP3 9840 -6.227 -15.015 -51.587 1.00 0.00 TIP3 O +ATOM 53785 H1 TIP3 9840 -5.913 -14.117 -51.429 1.00 0.00 TIP3 H +ATOM 53786 H2 TIP3 9840 -5.574 -15.479 -51.021 1.00 0.00 TIP3 H +ATOM 53787 OH2 TIP3 9841 -18.235 -8.320 -52.726 1.00 0.00 TIP3 O +ATOM 53788 H1 TIP3 9841 -18.091 -8.712 -51.840 1.00 0.00 TIP3 H +ATOM 53789 H2 TIP3 9841 -19.111 -8.690 -52.974 1.00 0.00 TIP3 H +ATOM 53790 OH2 TIP3 9842 -15.809 -20.152 -56.639 1.00 0.00 TIP3 O +ATOM 53791 H1 TIP3 9842 -16.597 -19.984 -57.191 1.00 0.00 TIP3 H +ATOM 53792 H2 TIP3 9842 -15.560 -19.215 -56.462 1.00 0.00 TIP3 H +ATOM 53793 OH2 TIP3 9843 -10.895 -20.209 -53.389 1.00 0.00 TIP3 O +ATOM 53794 H1 TIP3 9843 -10.577 -20.662 -52.589 1.00 0.00 TIP3 H +ATOM 53795 H2 TIP3 9843 -11.885 -20.249 -53.306 1.00 0.00 TIP3 H +ATOM 53796 OH2 TIP3 9844 -8.036 -16.408 -52.783 1.00 0.00 TIP3 O +ATOM 53797 H1 TIP3 9844 -8.260 -16.504 -51.833 1.00 0.00 TIP3 H +ATOM 53798 H2 TIP3 9844 -7.637 -15.508 -52.741 1.00 0.00 TIP3 H +ATOM 53799 OH2 TIP3 9845 -7.120 -11.179 65.304 1.00 0.00 TIP3 O +ATOM 53800 H1 TIP3 9845 -6.743 -11.691 64.590 1.00 0.00 TIP3 H +ATOM 53801 H2 TIP3 9845 -6.296 -11.049 65.826 1.00 0.00 TIP3 H +ATOM 53802 OH2 TIP3 9846 -11.289 -17.587 -66.031 1.00 0.00 TIP3 O +ATOM 53803 H1 TIP3 9846 -11.597 -17.561 -65.105 1.00 0.00 TIP3 H +ATOM 53804 H2 TIP3 9846 -11.588 -18.476 -66.240 1.00 0.00 TIP3 H +ATOM 53805 OH2 TIP3 9847 -15.552 -14.992 -55.412 1.00 0.00 TIP3 O +ATOM 53806 H1 TIP3 9847 -16.341 -14.959 -54.854 1.00 0.00 TIP3 H +ATOM 53807 H2 TIP3 9847 -15.512 -14.091 -55.787 1.00 0.00 TIP3 H +ATOM 53808 OH2 TIP3 9848 -15.533 -14.607 -60.735 1.00 0.00 TIP3 O +ATOM 53809 H1 TIP3 9848 -16.433 -14.975 -60.859 1.00 0.00 TIP3 H +ATOM 53810 H2 TIP3 9848 -15.124 -15.067 -61.484 1.00 0.00 TIP3 H +ATOM 53811 OH2 TIP3 9849 -10.046 -14.272 -61.941 1.00 0.00 TIP3 O +ATOM 53812 H1 TIP3 9849 -10.388 -13.411 -62.269 1.00 0.00 TIP3 H +ATOM 53813 H2 TIP3 9849 -9.328 -14.425 -62.583 1.00 0.00 TIP3 H +ATOM 53814 OH2 TIP3 9850 -10.944 -13.987 -50.421 1.00 0.00 TIP3 O +ATOM 53815 H1 TIP3 9850 -11.424 -14.811 -50.173 1.00 0.00 TIP3 H +ATOM 53816 H2 TIP3 9850 -10.069 -14.096 -49.998 1.00 0.00 TIP3 H +ATOM 53817 OH2 TIP3 9851 -8.889 -14.723 -59.062 1.00 0.00 TIP3 O +ATOM 53818 H1 TIP3 9851 -9.270 -14.167 -59.762 1.00 0.00 TIP3 H +ATOM 53819 H2 TIP3 9851 -8.909 -15.592 -59.505 1.00 0.00 TIP3 H +ATOM 53820 OH2 TIP3 9852 -17.896 -14.659 -53.876 1.00 0.00 TIP3 O +ATOM 53821 H1 TIP3 9852 -17.790 -14.296 -52.991 1.00 0.00 TIP3 H +ATOM 53822 H2 TIP3 9852 -18.340 -15.509 -53.731 1.00 0.00 TIP3 H +ATOM 53823 OH2 TIP3 9853 -14.472 -17.284 65.157 1.00 0.00 TIP3 O +ATOM 53824 H1 TIP3 9853 -14.916 -17.631 65.962 1.00 0.00 TIP3 H +ATOM 53825 H2 TIP3 9853 -15.191 -16.785 64.754 1.00 0.00 TIP3 H +ATOM 53826 OH2 TIP3 9854 -21.006 -17.820 -59.975 1.00 0.00 TIP3 O +ATOM 53827 H1 TIP3 9854 -20.269 -17.736 -59.310 1.00 0.00 TIP3 H +ATOM 53828 H2 TIP3 9854 -20.477 -17.995 -60.782 1.00 0.00 TIP3 H +ATOM 53829 OH2 TIP3 9855 -20.098 -16.895 -64.587 1.00 0.00 TIP3 O +ATOM 53830 H1 TIP3 9855 -19.386 -16.306 -64.928 1.00 0.00 TIP3 H +ATOM 53831 H2 TIP3 9855 -20.623 -16.196 -64.170 1.00 0.00 TIP3 H +ATOM 53832 OH2 TIP3 9856 -9.820 -13.211 -54.597 1.00 0.00 TIP3 O +ATOM 53833 H1 TIP3 9856 -9.419 -13.915 -55.164 1.00 0.00 TIP3 H +ATOM 53834 H2 TIP3 9856 -10.258 -13.723 -53.897 1.00 0.00 TIP3 H +ATOM 53835 OH2 TIP3 9857 -12.999 -16.706 -59.684 1.00 0.00 TIP3 O +ATOM 53836 H1 TIP3 9857 -13.879 -17.057 -59.415 1.00 0.00 TIP3 H +ATOM 53837 H2 TIP3 9857 -12.552 -17.322 -59.058 1.00 0.00 TIP3 H +ATOM 53838 OH2 TIP3 9858 -18.818 -15.871 -60.408 1.00 0.00 TIP3 O +ATOM 53839 H1 TIP3 9858 -19.137 -15.435 -61.219 1.00 0.00 TIP3 H +ATOM 53840 H2 TIP3 9858 -18.057 -16.310 -60.844 1.00 0.00 TIP3 H +ATOM 53841 OH2 TIP3 9859 -14.279 -15.707 -63.368 1.00 0.00 TIP3 O +ATOM 53842 H1 TIP3 9859 -13.452 -15.355 -63.021 1.00 0.00 TIP3 H +ATOM 53843 H2 TIP3 9859 -14.789 -14.977 -63.790 1.00 0.00 TIP3 H +ATOM 53844 OH2 TIP3 9860 -8.436 -17.788 -56.324 1.00 0.00 TIP3 O +ATOM 53845 H1 TIP3 9860 -9.188 -17.867 -55.685 1.00 0.00 TIP3 H +ATOM 53846 H2 TIP3 9860 -8.895 -18.262 -57.071 1.00 0.00 TIP3 H +ATOM 53847 OH2 TIP3 9861 -15.759 -14.282 -65.338 1.00 0.00 TIP3 O +ATOM 53848 H1 TIP3 9861 -16.301 -14.761 -65.983 1.00 0.00 TIP3 H +ATOM 53849 H2 TIP3 9861 -14.995 -14.195 -65.931 1.00 0.00 TIP3 H +ATOM 53850 OH2 TIP3 9862 -5.416 -2.288 -50.091 1.00 0.00 TIP3 O +ATOM 53851 H1 TIP3 9862 -5.204 -1.920 -50.971 1.00 0.00 TIP3 H +ATOM 53852 H2 TIP3 9862 -4.641 -1.994 -49.589 1.00 0.00 TIP3 H +ATOM 53853 OH2 TIP3 9863 -17.692 -9.853 -50.529 1.00 0.00 TIP3 O +ATOM 53854 H1 TIP3 9863 -16.968 -9.613 -49.924 1.00 0.00 TIP3 H +ATOM 53855 H2 TIP3 9863 -18.461 -9.835 -49.915 1.00 0.00 TIP3 H +ATOM 53856 OH2 TIP3 9864 -11.669 -14.409 -57.792 1.00 0.00 TIP3 O +ATOM 53857 H1 TIP3 9864 -11.179 -15.038 -58.334 1.00 0.00 TIP3 H +ATOM 53858 H2 TIP3 9864 -11.889 -14.988 -57.028 1.00 0.00 TIP3 H +ATOM 53859 OH2 TIP3 9865 -16.499 -18.651 -61.152 1.00 0.00 TIP3 O +ATOM 53860 H1 TIP3 9865 -17.003 -19.407 -61.455 1.00 0.00 TIP3 H +ATOM 53861 H2 TIP3 9865 -15.996 -18.355 -61.916 1.00 0.00 TIP3 H +ATOM 53862 OH2 TIP3 9866 -12.820 -15.698 -55.369 1.00 0.00 TIP3 O +ATOM 53863 H1 TIP3 9866 -13.805 -15.689 -55.308 1.00 0.00 TIP3 H +ATOM 53864 H2 TIP3 9866 -12.494 -15.645 -54.464 1.00 0.00 TIP3 H +ATOM 53865 OH2 TIP3 9867 -12.477 -9.917 -63.713 1.00 0.00 TIP3 O +ATOM 53866 H1 TIP3 9867 -13.289 -10.386 -63.998 1.00 0.00 TIP3 H +ATOM 53867 H2 TIP3 9867 -12.673 -9.768 -62.766 1.00 0.00 TIP3 H +ATOM 53868 OH2 TIP3 9868 -5.219 -10.652 -54.838 1.00 0.00 TIP3 O +ATOM 53869 H1 TIP3 9868 -4.710 -10.173 -55.524 1.00 0.00 TIP3 H +ATOM 53870 H2 TIP3 9868 -6.096 -10.709 -55.268 1.00 0.00 TIP3 H +ATOM 53871 OH2 TIP3 9869 -8.650 -17.110 -65.375 1.00 0.00 TIP3 O +ATOM 53872 H1 TIP3 9869 -9.571 -16.937 -65.643 1.00 0.00 TIP3 H +ATOM 53873 H2 TIP3 9869 -8.316 -16.241 -65.076 1.00 0.00 TIP3 H +ATOM 53874 OH2 TIP3 9870 -11.004 -9.595 -52.409 1.00 0.00 TIP3 O +ATOM 53875 H1 TIP3 9870 -11.260 -10.072 -51.606 1.00 0.00 TIP3 H +ATOM 53876 H2 TIP3 9870 -11.268 -8.689 -52.250 1.00 0.00 TIP3 H +ATOM 53877 OH2 TIP3 9871 -7.847 -15.139 -63.809 1.00 0.00 TIP3 O +ATOM 53878 H1 TIP3 9871 -6.968 -15.284 -63.406 1.00 0.00 TIP3 H +ATOM 53879 H2 TIP3 9871 -7.735 -14.303 -64.295 1.00 0.00 TIP3 H +ATOM 53880 OH2 TIP3 9872 -17.533 -10.410 -57.906 1.00 0.00 TIP3 O +ATOM 53881 H1 TIP3 9872 -17.063 -10.522 -58.747 1.00 0.00 TIP3 H +ATOM 53882 H2 TIP3 9872 -17.628 -11.303 -57.504 1.00 0.00 TIP3 H +ATOM 53883 OH2 TIP3 9873 -10.405 -8.418 -64.569 1.00 0.00 TIP3 O +ATOM 53884 H1 TIP3 9873 -10.744 -7.569 -64.223 1.00 0.00 TIP3 H +ATOM 53885 H2 TIP3 9873 -11.116 -9.057 -64.325 1.00 0.00 TIP3 H +ATOM 53886 OH2 TIP3 9874 -20.371 -12.102 -52.588 1.00 0.00 TIP3 O +ATOM 53887 H1 TIP3 9874 -20.271 -12.601 -51.757 1.00 0.00 TIP3 H +ATOM 53888 H2 TIP3 9874 -20.985 -12.673 -53.101 1.00 0.00 TIP3 H +ATOM 53889 OH2 TIP3 9875 -13.340 -12.536 -50.428 1.00 0.00 TIP3 O +ATOM 53890 H1 TIP3 9875 -13.694 -12.908 -51.256 1.00 0.00 TIP3 H +ATOM 53891 H2 TIP3 9875 -12.425 -12.891 -50.421 1.00 0.00 TIP3 H +ATOM 53892 OH2 TIP3 9876 -8.641 -7.157 -52.456 1.00 0.00 TIP3 O +ATOM 53893 H1 TIP3 9876 -9.562 -7.016 -52.700 1.00 0.00 TIP3 H +ATOM 53894 H2 TIP3 9876 -8.673 -6.900 -51.512 1.00 0.00 TIP3 H +ATOM 53895 OH2 TIP3 9877 -3.062 -15.055 -64.038 1.00 0.00 TIP3 O +ATOM 53896 H1 TIP3 9877 -3.605 -15.282 -64.825 1.00 0.00 TIP3 H +ATOM 53897 H2 TIP3 9877 -2.909 -14.121 -64.291 1.00 0.00 TIP3 H +ATOM 53898 OH2 TIP3 9878 -3.026 -9.194 -51.294 1.00 0.00 TIP3 O +ATOM 53899 H1 TIP3 9878 -3.918 -8.944 -51.647 1.00 0.00 TIP3 H +ATOM 53900 H2 TIP3 9878 -2.499 -9.232 -52.123 1.00 0.00 TIP3 H +ATOM 53901 OH2 TIP3 9879 -4.670 -6.261 -63.692 1.00 0.00 TIP3 O +ATOM 53902 H1 TIP3 9879 -5.123 -7.070 -63.416 1.00 0.00 TIP3 H +ATOM 53903 H2 TIP3 9879 -4.431 -6.435 -64.623 1.00 0.00 TIP3 H +ATOM 53904 OH2 TIP3 9880 -7.481 -11.377 -56.596 1.00 0.00 TIP3 O +ATOM 53905 H1 TIP3 9880 -8.422 -11.564 -56.726 1.00 0.00 TIP3 H +ATOM 53906 H2 TIP3 9880 -7.064 -12.142 -57.042 1.00 0.00 TIP3 H +ATOM 53907 OH2 TIP3 9881 -14.959 -7.017 -60.442 1.00 0.00 TIP3 O +ATOM 53908 H1 TIP3 9881 -14.479 -6.219 -60.710 1.00 0.00 TIP3 H +ATOM 53909 H2 TIP3 9881 -15.829 -6.811 -60.824 1.00 0.00 TIP3 H +ATOM 53910 OH2 TIP3 9882 -19.230 -11.903 -66.172 1.00 0.00 TIP3 O +ATOM 53911 H1 TIP3 9882 -18.610 -11.660 -65.455 1.00 0.00 TIP3 H +ATOM 53912 H2 TIP3 9882 -20.049 -12.027 -65.641 1.00 0.00 TIP3 H +ATOM 53913 OH2 TIP3 9883 -13.570 -9.388 -60.916 1.00 0.00 TIP3 O +ATOM 53914 H1 TIP3 9883 -13.895 -8.462 -60.908 1.00 0.00 TIP3 H +ATOM 53915 H2 TIP3 9883 -14.335 -9.879 -60.576 1.00 0.00 TIP3 H +ATOM 53916 OH2 TIP3 9884 -13.071 -5.163 -54.603 1.00 0.00 TIP3 O +ATOM 53917 H1 TIP3 9884 -12.565 -4.417 -54.974 1.00 0.00 TIP3 H +ATOM 53918 H2 TIP3 9884 -12.353 -5.643 -54.145 1.00 0.00 TIP3 H +ATOM 53919 OH2 TIP3 9885 -14.866 -4.399 -61.422 1.00 0.00 TIP3 O +ATOM 53920 H1 TIP3 9885 -15.850 -4.373 -61.310 1.00 0.00 TIP3 H +ATOM 53921 H2 TIP3 9885 -14.673 -3.539 -61.034 1.00 0.00 TIP3 H +ATOM 53922 OH2 TIP3 9886 -9.658 -9.227 -54.966 1.00 0.00 TIP3 O +ATOM 53923 H1 TIP3 9886 -9.920 -9.396 -54.037 1.00 0.00 TIP3 H +ATOM 53924 H2 TIP3 9886 -8.989 -9.915 -55.127 1.00 0.00 TIP3 H +ATOM 53925 OH2 TIP3 9887 -7.324 -8.122 -65.797 1.00 0.00 TIP3 O +ATOM 53926 H1 TIP3 9887 -6.971 -8.626 -65.035 1.00 0.00 TIP3 H +ATOM 53927 H2 TIP3 9887 -8.256 -8.357 -65.698 1.00 0.00 TIP3 H +ATOM 53928 OH2 TIP3 9888 -6.754 -4.649 -52.473 1.00 0.00 TIP3 O +ATOM 53929 H1 TIP3 9888 -7.491 -5.099 -52.924 1.00 0.00 TIP3 H +ATOM 53930 H2 TIP3 9888 -6.601 -3.926 -53.125 1.00 0.00 TIP3 H +ATOM 53931 OH2 TIP3 9889 -2.665 -3.808 -65.520 1.00 0.00 TIP3 O +ATOM 53932 H1 TIP3 9889 -2.061 -3.085 -65.783 1.00 0.00 TIP3 H +ATOM 53933 H2 TIP3 9889 -3.478 -3.272 -65.339 1.00 0.00 TIP3 H +ATOM 53934 OH2 TIP3 9890 -18.697 -17.312 -52.887 1.00 0.00 TIP3 O +ATOM 53935 H1 TIP3 9890 -19.548 -16.988 -53.284 1.00 0.00 TIP3 H +ATOM 53936 H2 TIP3 9890 -18.807 -18.236 -52.674 1.00 0.00 TIP3 H +ATOM 53937 OH2 TIP3 9891 -6.514 -9.298 -63.396 1.00 0.00 TIP3 O +ATOM 53938 H1 TIP3 9891 -6.710 -10.246 -63.237 1.00 0.00 TIP3 H +ATOM 53939 H2 TIP3 9891 -5.552 -9.398 -63.462 1.00 0.00 TIP3 H +ATOM 53940 OH2 TIP3 9892 -19.050 -5.594 -54.660 1.00 0.00 TIP3 O +ATOM 53941 H1 TIP3 9892 -18.802 -6.529 -54.615 1.00 0.00 TIP3 H +ATOM 53942 H2 TIP3 9892 -18.893 -5.298 -53.757 1.00 0.00 TIP3 H +ATOM 53943 OH2 TIP3 9893 -13.339 -7.023 64.799 1.00 0.00 TIP3 O +ATOM 53944 H1 TIP3 9893 -12.705 -7.665 64.422 1.00 0.00 TIP3 H +ATOM 53945 H2 TIP3 9893 -13.492 -7.370 65.700 1.00 0.00 TIP3 H +ATOM 53946 OH2 TIP3 9894 -14.393 -7.552 -64.911 1.00 0.00 TIP3 O +ATOM 53947 H1 TIP3 9894 -14.075 -8.050 -64.144 1.00 0.00 TIP3 H +ATOM 53948 H2 TIP3 9894 -14.295 -6.621 -64.607 1.00 0.00 TIP3 H +ATOM 53949 OH2 TIP3 9895 -17.846 -10.270 -64.394 1.00 0.00 TIP3 O +ATOM 53950 H1 TIP3 9895 -18.540 -9.797 -63.905 1.00 0.00 TIP3 H +ATOM 53951 H2 TIP3 9895 -17.259 -9.546 -64.676 1.00 0.00 TIP3 H +ATOM 53952 OH2 TIP3 9896 -9.995 -17.648 -54.140 1.00 0.00 TIP3 O +ATOM 53953 H1 TIP3 9896 -9.269 -17.486 -53.506 1.00 0.00 TIP3 H +ATOM 53954 H2 TIP3 9896 -10.406 -18.484 -53.855 1.00 0.00 TIP3 H +ATOM 53955 OH2 TIP3 9897 -9.191 -18.062 -62.973 1.00 0.00 TIP3 O +ATOM 53956 H1 TIP3 9897 -8.984 -17.598 -63.807 1.00 0.00 TIP3 H +ATOM 53957 H2 TIP3 9897 -8.643 -17.583 -62.348 1.00 0.00 TIP3 H +ATOM 53958 OH2 TIP3 9898 -11.501 -5.717 -64.009 1.00 0.00 TIP3 O +ATOM 53959 H1 TIP3 9898 -12.434 -5.450 -64.120 1.00 0.00 TIP3 H +ATOM 53960 H2 TIP3 9898 -11.134 -5.455 -64.871 1.00 0.00 TIP3 H +ATOM 53961 OH2 TIP3 9899 -11.875 -16.285 -62.228 1.00 0.00 TIP3 O +ATOM 53962 H1 TIP3 9899 -11.160 -15.638 -62.115 1.00 0.00 TIP3 H +ATOM 53963 H2 TIP3 9899 -12.265 -16.369 -61.328 1.00 0.00 TIP3 H +ATOM 53964 OH2 TIP3 9900 -11.477 -15.261 -52.940 1.00 0.00 TIP3 O +ATOM 53965 H1 TIP3 9900 -11.314 -14.673 -52.182 1.00 0.00 TIP3 H +ATOM 53966 H2 TIP3 9900 -10.789 -15.943 -52.935 1.00 0.00 TIP3 H +ATOM 53967 OH2 TIP3 9901 -11.100 -19.215 -61.587 1.00 0.00 TIP3 O +ATOM 53968 H1 TIP3 9901 -11.478 -18.805 -60.780 1.00 0.00 TIP3 H +ATOM 53969 H2 TIP3 9901 -10.391 -18.583 -61.855 1.00 0.00 TIP3 H +ATOM 53970 OH2 TIP3 9902 -14.166 -4.885 -64.135 1.00 0.00 TIP3 O +ATOM 53971 H1 TIP3 9902 -14.005 -4.096 -64.703 1.00 0.00 TIP3 H +ATOM 53972 H2 TIP3 9902 -14.490 -4.482 -63.306 1.00 0.00 TIP3 H +ATOM 53973 OH2 TIP3 9903 -15.451 -18.120 -64.665 1.00 0.00 TIP3 O +ATOM 53974 H1 TIP3 9903 -15.691 -17.294 -64.171 1.00 0.00 TIP3 H +ATOM 53975 H2 TIP3 9903 -14.566 -18.295 -64.296 1.00 0.00 TIP3 H +ATOM 53976 OH2 TIP3 9904 -5.478 -17.576 -52.235 1.00 0.00 TIP3 O +ATOM 53977 H1 TIP3 9904 -6.166 -16.884 -52.276 1.00 0.00 TIP3 H +ATOM 53978 H2 TIP3 9904 -4.964 -17.352 -53.030 1.00 0.00 TIP3 H +ATOM 53979 OH2 TIP3 9905 -6.655 -13.588 -58.134 1.00 0.00 TIP3 O +ATOM 53980 H1 TIP3 9905 -7.470 -14.051 -58.408 1.00 0.00 TIP3 H +ATOM 53981 H2 TIP3 9905 -6.145 -14.277 -57.655 1.00 0.00 TIP3 H +ATOM 53982 OH2 TIP3 9906 -17.223 -7.694 -65.501 1.00 0.00 TIP3 O +ATOM 53983 H1 TIP3 9906 -16.567 -7.049 -65.199 1.00 0.00 TIP3 H +ATOM 53984 H2 TIP3 9906 -16.724 -8.132 -66.213 1.00 0.00 TIP3 H +ATOM 53985 OH2 TIP3 9907 -19.151 -14.860 66.246 1.00 0.00 TIP3 O +ATOM 53986 H1 TIP3 9907 -18.853 -13.987 65.994 1.00 0.00 TIP3 H +ATOM 53987 H2 TIP3 9907 -19.767 -15.098 65.546 1.00 0.00 TIP3 H +ATOM 53988 OH2 TIP3 9908 -5.597 -4.347 -56.558 1.00 0.00 TIP3 O +ATOM 53989 H1 TIP3 9908 -5.649 -3.608 -57.195 1.00 0.00 TIP3 H +ATOM 53990 H2 TIP3 9908 -4.653 -4.276 -56.302 1.00 0.00 TIP3 H +ATOM 53991 OH2 TIP3 9909 -18.170 -20.208 -57.678 1.00 0.00 TIP3 O +ATOM 53992 H1 TIP3 9909 -18.238 -20.198 -58.653 1.00 0.00 TIP3 H +ATOM 53993 H2 TIP3 9909 -18.505 -21.099 -57.441 1.00 0.00 TIP3 H +ATOM 53994 OH2 TIP3 9910 -19.218 -6.367 -61.551 1.00 0.00 TIP3 O +ATOM 53995 H1 TIP3 9910 -20.026 -5.830 -61.564 1.00 0.00 TIP3 H +ATOM 53996 H2 TIP3 9910 -18.711 -5.878 -62.218 1.00 0.00 TIP3 H +ATOM 53997 OH2 TIP3 9911 -19.982 -3.648 -50.234 1.00 0.00 TIP3 O +ATOM 53998 H1 TIP3 9911 -19.380 -3.822 -49.484 1.00 0.00 TIP3 H +ATOM 53999 H2 TIP3 9911 -20.344 -4.533 -50.413 1.00 0.00 TIP3 H +ATOM 54000 OH2 TIP3 9912 -15.246 -4.707 -48.650 1.00 0.00 TIP3 O +ATOM 54001 H1 TIP3 9912 -14.515 -5.232 -48.290 1.00 0.00 TIP3 H +ATOM 54002 H2 TIP3 9912 -15.357 -5.069 -49.543 1.00 0.00 TIP3 H +ATOM 54003 OH2 TIP3 9913 -11.636 -5.167 65.612 1.00 0.00 TIP3 O +ATOM 54004 H1 TIP3 9913 -12.305 -5.802 65.280 1.00 0.00 TIP3 H +ATOM 54005 H2 TIP3 9913 -10.859 -5.637 65.276 1.00 0.00 TIP3 H +ATOM 54006 OH2 TIP3 9914 -8.869 -6.324 -49.849 1.00 0.00 TIP3 O +ATOM 54007 H1 TIP3 9914 -9.122 -7.235 -49.569 1.00 0.00 TIP3 H +ATOM 54008 H2 TIP3 9914 -8.055 -6.193 -49.319 1.00 0.00 TIP3 H +ATOM 54009 OH2 TIP3 9915 -6.502 -5.437 65.516 1.00 0.00 TIP3 O +ATOM 54010 H1 TIP3 9915 -6.318 -6.368 65.746 1.00 0.00 TIP3 H +ATOM 54011 H2 TIP3 9915 -5.980 -5.354 64.716 1.00 0.00 TIP3 H +ATOM 54012 OH2 TIP3 9916 -20.047 -9.932 -49.283 1.00 0.00 TIP3 O +ATOM 54013 H1 TIP3 9916 -19.941 -10.852 -49.576 1.00 0.00 TIP3 H +ATOM 54014 H2 TIP3 9916 -20.798 -9.622 -49.821 1.00 0.00 TIP3 H +ATOM 54015 OH2 TIP3 9917 -15.998 -9.683 65.066 1.00 0.00 TIP3 O +ATOM 54016 H1 TIP3 9917 -15.615 -10.327 65.686 1.00 0.00 TIP3 H +ATOM 54017 H2 TIP3 9917 -15.291 -9.556 64.398 1.00 0.00 TIP3 H +ATOM 54018 OH2 TIP3 9918 -13.333 -9.864 -49.865 1.00 0.00 TIP3 O +ATOM 54019 H1 TIP3 9918 -13.663 -9.581 -50.735 1.00 0.00 TIP3 H +ATOM 54020 H2 TIP3 9918 -13.252 -10.847 -49.950 1.00 0.00 TIP3 H +ATOM 54021 OH2 TIP3 9919 -10.980 -8.528 65.097 1.00 0.00 TIP3 O +ATOM 54022 H1 TIP3 9919 -10.626 -8.405 66.001 1.00 0.00 TIP3 H +ATOM 54023 H2 TIP3 9919 -10.492 -9.327 64.835 1.00 0.00 TIP3 H +ATOM 54024 OH2 TIP3 9920 -7.675 -10.015 -52.544 1.00 0.00 TIP3 O +ATOM 54025 H1 TIP3 9920 -6.850 -9.487 -52.482 1.00 0.00 TIP3 H +ATOM 54026 H2 TIP3 9920 -8.335 -9.328 -52.403 1.00 0.00 TIP3 H +ATOM 54027 OH2 TIP3 9921 -19.106 -12.635 -49.841 1.00 0.00 TIP3 O +ATOM 54028 H1 TIP3 9921 -18.681 -13.495 -49.921 1.00 0.00 TIP3 H +ATOM 54029 H2 TIP3 9921 -19.321 -12.599 -48.890 1.00 0.00 TIP3 H +ATOM 54030 OH2 TIP3 9922 -14.505 -11.504 -64.848 1.00 0.00 TIP3 O +ATOM 54031 H1 TIP3 9922 -14.975 -12.057 -64.205 1.00 0.00 TIP3 H +ATOM 54032 H2 TIP3 9922 -14.171 -12.214 -65.451 1.00 0.00 TIP3 H +ATOM 54033 OH2 TIP3 9923 -15.232 -13.699 -52.476 1.00 0.00 TIP3 O +ATOM 54034 H1 TIP3 9923 -15.826 -12.960 -52.271 1.00 0.00 TIP3 H +ATOM 54035 H2 TIP3 9923 -14.795 -13.381 -53.290 1.00 0.00 TIP3 H +ATOM 54036 OH2 TIP3 9924 -13.385 -13.199 65.606 1.00 0.00 TIP3 O +ATOM 54037 H1 TIP3 9924 -13.533 -13.495 64.699 1.00 0.00 TIP3 H +ATOM 54038 H2 TIP3 9924 -12.403 -13.266 65.711 1.00 0.00 TIP3 H +ATOM 54039 OH2 TIP3 9925 -10.184 -10.981 -49.254 1.00 0.00 TIP3 O +ATOM 54040 H1 TIP3 9925 -9.225 -11.124 -49.339 1.00 0.00 TIP3 H +ATOM 54041 H2 TIP3 9925 -10.306 -11.774 -48.702 1.00 0.00 TIP3 H +ATOM 54042 OH2 TIP3 9926 -4.344 -10.645 65.232 1.00 0.00 TIP3 O +ATOM 54043 H1 TIP3 9926 -4.365 -11.146 64.416 1.00 0.00 TIP3 H +ATOM 54044 H2 TIP3 9926 -4.039 -9.773 64.973 1.00 0.00 TIP3 H +ATOM 54045 OH2 TIP3 9927 -14.808 -16.356 -51.466 1.00 0.00 TIP3 O +ATOM 54046 H1 TIP3 9927 -14.703 -17.019 -52.182 1.00 0.00 TIP3 H +ATOM 54047 H2 TIP3 9927 -14.866 -15.534 -51.997 1.00 0.00 TIP3 H +ATOM 54048 OH2 TIP3 9928 -14.388 -17.893 -53.914 1.00 0.00 TIP3 O +ATOM 54049 H1 TIP3 9928 -13.902 -17.569 -54.710 1.00 0.00 TIP3 H +ATOM 54050 H2 TIP3 9928 -15.271 -17.993 -54.350 1.00 0.00 TIP3 H +ATOM 54051 OH2 TIP3 9929 -12.909 -12.416 -53.658 1.00 0.00 TIP3 O +ATOM 54052 H1 TIP3 9929 -12.122 -12.622 -54.180 1.00 0.00 TIP3 H +ATOM 54053 H2 TIP3 9929 -13.208 -11.577 -54.012 1.00 0.00 TIP3 H +ATOM 54054 OH2 TIP3 9930 -8.312 -15.285 -49.242 1.00 0.00 TIP3 O +ATOM 54055 H1 TIP3 9930 -7.986 -15.959 -48.653 1.00 0.00 TIP3 H +ATOM 54056 H2 TIP3 9930 -7.979 -14.443 -48.822 1.00 0.00 TIP3 H +ATOM 54057 OH2 TIP3 9931 -7.100 -11.950 -50.713 1.00 0.00 TIP3 O +ATOM 54058 H1 TIP3 9931 -7.347 -11.155 -51.223 1.00 0.00 TIP3 H +ATOM 54059 H2 TIP3 9931 -6.132 -11.878 -50.730 1.00 0.00 TIP3 H +ATOM 54060 OH2 TIP3 9932 -16.340 -15.070 -49.507 1.00 0.00 TIP3 O +ATOM 54061 H1 TIP3 9932 -17.112 -15.636 -49.687 1.00 0.00 TIP3 H +ATOM 54062 H2 TIP3 9932 -15.696 -15.440 -50.144 1.00 0.00 TIP3 H +ATOM 54063 OH2 TIP3 9933 -13.648 -20.536 -53.564 1.00 0.00 TIP3 O +ATOM 54064 H1 TIP3 9933 -13.796 -19.563 -53.641 1.00 0.00 TIP3 H +ATOM 54065 H2 TIP3 9933 -14.414 -20.854 -54.071 1.00 0.00 TIP3 H +ATOM 54066 OH2 TIP3 9934 -12.334 -16.207 -49.865 1.00 0.00 TIP3 O +ATOM 54067 H1 TIP3 9934 -12.669 -16.407 -48.966 1.00 0.00 TIP3 H +ATOM 54068 H2 TIP3 9934 -13.108 -16.414 -50.421 1.00 0.00 TIP3 H +ATOM 54069 OH2 TIP3 9935 -9.737 -17.349 -50.816 1.00 0.00 TIP3 O +ATOM 54070 H1 TIP3 9935 -10.605 -16.921 -50.675 1.00 0.00 TIP3 H +ATOM 54071 H2 TIP3 9935 -9.447 -17.484 -49.898 1.00 0.00 TIP3 H +ATOM 54072 OH2 TIP3 9936 -8.137 -18.463 -48.692 1.00 0.00 TIP3 O +ATOM 54073 H1 TIP3 9936 -8.134 -19.421 -48.532 1.00 0.00 TIP3 H +ATOM 54074 H2 TIP3 9936 -8.335 -18.067 -47.811 1.00 0.00 TIP3 H +ATOM 54075 OH2 TIP3 9937 -18.297 -17.120 -49.763 1.00 0.00 TIP3 O +ATOM 54076 H1 TIP3 9937 -17.969 -17.848 -50.316 1.00 0.00 TIP3 H +ATOM 54077 H2 TIP3 9937 -18.363 -17.527 -48.875 1.00 0.00 TIP3 H +ATOM 54078 OH2 TIP3 9938 -13.551 -20.918 -50.934 1.00 0.00 TIP3 O +ATOM 54079 H1 TIP3 9938 -12.981 -21.684 -50.678 1.00 0.00 TIP3 H +ATOM 54080 H2 TIP3 9938 -13.551 -20.976 -51.912 1.00 0.00 TIP3 H +ATOM 54081 OH2 TIP3 9939 -12.982 -19.369 -48.736 1.00 0.00 TIP3 O +ATOM 54082 H1 TIP3 9939 -13.233 -20.037 -49.426 1.00 0.00 TIP3 H +ATOM 54083 H2 TIP3 9939 -13.666 -18.688 -48.815 1.00 0.00 TIP3 H +ATOM 54084 OH2 TIP3 9940 -13.465 -2.583 -65.282 1.00 0.00 TIP3 O +ATOM 54085 H1 TIP3 9940 -12.486 -2.655 -65.329 1.00 0.00 TIP3 H +ATOM 54086 H2 TIP3 9940 -13.598 -1.959 -65.984 1.00 0.00 TIP3 H +ATOM 54087 OH2 TIP3 9941 -20.023 -8.100 66.299 1.00 0.00 TIP3 O +ATOM 54088 H1 TIP3 9941 -19.085 -7.850 66.430 1.00 0.00 TIP3 H +ATOM 54089 H2 TIP3 9941 -19.946 -8.533 65.448 1.00 0.00 TIP3 H +ATOM 54090 OH2 TIP3 9942 -21.229 -2.665 -61.110 1.00 0.00 TIP3 O +ATOM 54091 H1 TIP3 9942 -21.985 -3.122 -61.534 1.00 0.00 TIP3 H +ATOM 54092 H2 TIP3 9942 -20.987 -3.286 -60.397 1.00 0.00 TIP3 H +ATOM 54093 OH2 TIP3 9943 -20.403 -4.509 -59.192 1.00 0.00 TIP3 O +ATOM 54094 H1 TIP3 9943 -20.814 -5.344 -58.940 1.00 0.00 TIP3 H +ATOM 54095 H2 TIP3 9943 -20.190 -4.123 -58.327 1.00 0.00 TIP3 H +ATOM 54096 OH2 TIP3 9944 -2.884 -3.665 -56.282 1.00 0.00 TIP3 O +ATOM 54097 H1 TIP3 9944 -2.849 -3.519 -55.320 1.00 0.00 TIP3 H +ATOM 54098 H2 TIP3 9944 -2.154 -3.113 -56.583 1.00 0.00 TIP3 H +ATOM 54099 OH2 TIP3 9945 -3.259 -4.108 -53.348 1.00 0.00 TIP3 O +ATOM 54100 H1 TIP3 9945 -3.790 -4.838 -53.732 1.00 0.00 TIP3 H +ATOM 54101 H2 TIP3 9945 -2.864 -4.567 -52.589 1.00 0.00 TIP3 H +ATOM 54102 OH2 TIP3 9946 -4.800 -8.382 -48.633 1.00 0.00 TIP3 O +ATOM 54103 H1 TIP3 9946 -5.730 -8.496 -48.334 1.00 0.00 TIP3 H +ATOM 54104 H2 TIP3 9946 -4.551 -7.526 -48.247 1.00 0.00 TIP3 H +ATOM 54105 OH2 TIP3 9947 -3.502 -9.999 -63.270 1.00 0.00 TIP3 O +ATOM 54106 H1 TIP3 9947 -2.643 -9.641 -63.004 1.00 0.00 TIP3 H +ATOM 54107 H2 TIP3 9947 -3.631 -10.700 -62.597 1.00 0.00 TIP3 H +ATOM 54108 OH2 TIP3 9948 -3.175 -11.957 -61.335 1.00 0.00 TIP3 O +ATOM 54109 H1 TIP3 9948 -3.983 -12.433 -61.024 1.00 0.00 TIP3 H +ATOM 54110 H2 TIP3 9948 -2.624 -11.864 -60.539 1.00 0.00 TIP3 H +ATOM 54111 OH2 TIP3 9949 -3.424 -9.291 -56.362 1.00 0.00 TIP3 O +ATOM 54112 H1 TIP3 9949 -2.636 -9.692 -56.766 1.00 0.00 TIP3 H +ATOM 54113 H2 TIP3 9949 -3.274 -8.337 -56.530 1.00 0.00 TIP3 H +ATOM 54114 OH2 TIP3 9950 -4.875 -6.349 -54.101 1.00 0.00 TIP3 O +ATOM 54115 H1 TIP3 9950 -5.571 -5.998 -53.522 1.00 0.00 TIP3 H +ATOM 54116 H2 TIP3 9950 -5.404 -6.742 -54.829 1.00 0.00 TIP3 H +ATOM 54117 OH2 TIP3 9951 -2.779 -12.018 -65.078 1.00 0.00 TIP3 O +ATOM 54118 H1 TIP3 9951 -3.628 -11.806 -65.525 1.00 0.00 TIP3 H +ATOM 54119 H2 TIP3 9951 -3.014 -11.506 -64.280 1.00 0.00 TIP3 H +ATOM 54120 OH2 TIP3 9952 -4.354 -15.086 65.899 1.00 0.00 TIP3 O +ATOM 54121 H1 TIP3 9952 -4.328 -14.338 65.286 1.00 0.00 TIP3 H +ATOM 54122 H2 TIP3 9952 -4.689 -15.842 65.374 1.00 0.00 TIP3 H +ATOM 54123 OH2 TIP3 9953 -5.346 -13.501 -60.714 1.00 0.00 TIP3 O +ATOM 54124 H1 TIP3 9953 -5.528 -14.440 -60.853 1.00 0.00 TIP3 H +ATOM 54125 H2 TIP3 9953 -5.689 -13.327 -59.820 1.00 0.00 TIP3 H +ATOM 54126 OH2 TIP3 9954 -20.265 -11.196 -56.745 1.00 0.00 TIP3 O +ATOM 54127 H1 TIP3 9954 -20.196 -11.562 -57.647 1.00 0.00 TIP3 H +ATOM 54128 H2 TIP3 9954 -19.513 -11.669 -56.333 1.00 0.00 TIP3 H +ATOM 54129 OH2 TIP3 9955 -4.497 -11.510 -51.063 1.00 0.00 TIP3 O +ATOM 54130 H1 TIP3 9955 -3.868 -12.248 -50.998 1.00 0.00 TIP3 H +ATOM 54131 H2 TIP3 9955 -3.904 -10.737 -51.067 1.00 0.00 TIP3 H +ATOM 54132 OH2 TIP3 9956 -2.641 -13.401 -50.843 1.00 0.00 TIP3 O +ATOM 54133 H1 TIP3 9956 -3.570 -13.705 -50.702 1.00 0.00 TIP3 H +ATOM 54134 H2 TIP3 9956 -2.298 -14.276 -50.567 1.00 0.00 TIP3 H +ATOM 54135 OH2 TIP3 9957 -5.334 -17.447 65.118 1.00 0.00 TIP3 O +ATOM 54136 H1 TIP3 9957 -4.674 -17.959 65.639 1.00 0.00 TIP3 H +ATOM 54137 H2 TIP3 9957 -6.096 -18.038 65.053 1.00 0.00 TIP3 H +ATOM 54138 OH2 TIP3 9958 -5.719 -15.920 -62.347 1.00 0.00 TIP3 O +ATOM 54139 H1 TIP3 9958 -5.408 -16.841 -62.208 1.00 0.00 TIP3 H +ATOM 54140 H2 TIP3 9958 -4.913 -15.502 -62.695 1.00 0.00 TIP3 H +ATOM 54141 OH2 TIP3 9959 -5.047 -15.381 -56.896 1.00 0.00 TIP3 O +ATOM 54142 H1 TIP3 9959 -4.092 -15.144 -56.865 1.00 0.00 TIP3 H +ATOM 54143 H2 TIP3 9959 -5.257 -15.233 -55.955 1.00 0.00 TIP3 H +ATOM 54144 OH2 TIP3 9960 -5.000 -14.664 -54.217 1.00 0.00 TIP3 O +ATOM 54145 H1 TIP3 9960 -5.828 -14.387 -53.757 1.00 0.00 TIP3 H +ATOM 54146 H2 TIP3 9960 -4.554 -13.796 -54.318 1.00 0.00 TIP3 H +ATOM 54147 OH2 TIP3 9961 -20.738 -16.140 -50.553 1.00 0.00 TIP3 O +ATOM 54148 H1 TIP3 9961 -19.794 -16.322 -50.357 1.00 0.00 TIP3 H +ATOM 54149 H2 TIP3 9961 -21.204 -16.939 -50.256 1.00 0.00 TIP3 H +ATOM 54150 OH2 TIP3 9962 -2.718 -20.595 -48.778 1.00 0.00 TIP3 O +ATOM 54151 H1 TIP3 9962 -2.312 -21.241 -49.381 1.00 0.00 TIP3 H +ATOM 54152 H2 TIP3 9962 -2.643 -19.771 -49.311 1.00 0.00 TIP3 H +ATOM 54153 OH2 TIP3 9963 -5.003 -18.658 -62.325 1.00 0.00 TIP3 O +ATOM 54154 H1 TIP3 9963 -4.791 -19.007 -61.433 1.00 0.00 TIP3 H +ATOM 54155 H2 TIP3 9963 -5.651 -19.291 -62.690 1.00 0.00 TIP3 H +ATOM 54156 OH2 TIP3 9964 -19.413 -17.907 -57.954 1.00 0.00 TIP3 O +ATOM 54157 H1 TIP3 9964 -19.060 -18.690 -57.486 1.00 0.00 TIP3 H +ATOM 54158 H2 TIP3 9964 -19.050 -17.202 -57.376 1.00 0.00 TIP3 H +ATOM 54159 OH2 TIP3 9965 -21.428 -14.373 -57.165 1.00 0.00 TIP3 O +ATOM 54160 H1 TIP3 9965 -20.720 -15.028 -57.337 1.00 0.00 TIP3 H +ATOM 54161 H2 TIP3 9965 -20.956 -14.005 -56.393 1.00 0.00 TIP3 H +ATOM 54162 OH2 TIP3 9966 -3.224 -18.524 -50.402 1.00 0.00 TIP3 O +ATOM 54163 H1 TIP3 9966 -4.100 -18.099 -50.461 1.00 0.00 TIP3 H +ATOM 54164 H2 TIP3 9966 -3.193 -19.011 -51.235 1.00 0.00 TIP3 H +ATOM 54165 OH2 TIP3 9967 -3.203 -18.567 -65.791 1.00 0.00 TIP3 O +ATOM 54166 H1 TIP3 9967 -2.749 -19.280 -66.269 1.00 0.00 TIP3 H +ATOM 54167 H2 TIP3 9967 -2.457 -17.957 -65.634 1.00 0.00 TIP3 H +ATOM 54168 OH2 TIP3 9968 -20.953 -18.546 -62.593 1.00 0.00 TIP3 O +ATOM 54169 H1 TIP3 9968 -21.877 -18.375 -62.815 1.00 0.00 TIP3 H +ATOM 54170 H2 TIP3 9968 -20.463 -18.087 -63.300 1.00 0.00 TIP3 H +ATOM 54171 OH2 TIP3 9969 -6.218 -3.620 -60.676 1.00 0.00 TIP3 O +ATOM 54172 H1 TIP3 9969 -5.502 -3.911 -61.289 1.00 0.00 TIP3 H +ATOM 54173 H2 TIP3 9969 -5.691 -3.121 -60.013 1.00 0.00 TIP3 H +ATOM 54174 OH2 TIP3 9970 -20.909 -19.873 -54.360 1.00 0.00 TIP3 O +ATOM 54175 H1 TIP3 9970 -21.730 -20.277 -54.016 1.00 0.00 TIP3 H +ATOM 54176 H2 TIP3 9970 -21.325 -19.287 -55.023 1.00 0.00 TIP3 H +ATOM 54177 OH2 TIP3 9971 -18.642 -6.691 -50.167 1.00 0.00 TIP3 O +ATOM 54178 H1 TIP3 9971 -19.484 -6.474 -50.603 1.00 0.00 TIP3 H +ATOM 54179 H2 TIP3 9971 -18.932 -6.812 -49.252 1.00 0.00 TIP3 H +ATOM 54180 OH2 TIP3 9972 -15.779 -5.635 -53.849 1.00 0.00 TIP3 O +ATOM 54181 H1 TIP3 9972 -16.161 -4.816 -54.203 1.00 0.00 TIP3 H +ATOM 54182 H2 TIP3 9972 -14.947 -5.687 -54.358 1.00 0.00 TIP3 H +ATOM 54183 OH2 TIP3 9973 -11.514 -4.275 -51.002 1.00 0.00 TIP3 O +ATOM 54184 H1 TIP3 9973 -11.368 -4.642 -50.095 1.00 0.00 TIP3 H +ATOM 54185 H2 TIP3 9973 -10.596 -3.952 -51.222 1.00 0.00 TIP3 H +ATOM 54186 OH2 TIP3 9974 -9.227 -3.032 -51.580 1.00 0.00 TIP3 O +ATOM 54187 H1 TIP3 9974 -8.444 -3.495 -51.908 1.00 0.00 TIP3 H +ATOM 54188 H2 TIP3 9974 -8.821 -2.512 -50.863 1.00 0.00 TIP3 H +ATOM 54189 OH2 TIP3 9975 -4.217 -20.457 -52.486 1.00 0.00 TIP3 O +ATOM 54190 H1 TIP3 9975 -4.953 -20.078 -52.988 1.00 0.00 TIP3 H +ATOM 54191 H2 TIP3 9975 -3.977 -21.243 -53.017 1.00 0.00 TIP3 H +ATOM 54192 OH2 TIP3 9976 -18.364 -2.476 -53.876 1.00 0.00 TIP3 O +ATOM 54193 H1 TIP3 9976 -19.075 -1.955 -54.286 1.00 0.00 TIP3 H +ATOM 54194 H2 TIP3 9976 -18.692 -2.599 -52.977 1.00 0.00 TIP3 H +ATOM 54195 OH2 TIP3 9977 -15.929 -2.878 -54.819 1.00 0.00 TIP3 O +ATOM 54196 H1 TIP3 9977 -16.827 -2.698 -54.441 1.00 0.00 TIP3 H +ATOM 54197 H2 TIP3 9977 -15.956 -2.262 -55.582 1.00 0.00 TIP3 H +ATOM 54198 OH2 TIP3 9978 -11.315 -3.051 -55.601 1.00 0.00 TIP3 O +ATOM 54199 H1 TIP3 9978 -11.659 -2.432 -56.260 1.00 0.00 TIP3 H +ATOM 54200 H2 TIP3 9978 -11.042 -2.385 -54.914 1.00 0.00 TIP3 H +ATOM 54201 OH2 TIP3 9979 -8.996 -4.233 -54.517 1.00 0.00 TIP3 O +ATOM 54202 H1 TIP3 9979 -9.753 -3.866 -54.999 1.00 0.00 TIP3 H +ATOM 54203 H2 TIP3 9979 -8.409 -3.456 -54.598 1.00 0.00 TIP3 H +ATOM 54204 OH2 TIP3 9980 -6.318 -2.740 -54.463 1.00 0.00 TIP3 O +ATOM 54205 H1 TIP3 9980 -6.400 -1.753 -54.544 1.00 0.00 TIP3 H +ATOM 54206 H2 TIP3 9980 -6.122 -3.009 -55.368 1.00 0.00 TIP3 H +ATOM 54207 OH2 TIP3 9981 -18.882 -3.803 -56.941 1.00 0.00 TIP3 O +ATOM 54208 H1 TIP3 9981 -18.989 -4.287 -56.095 1.00 0.00 TIP3 H +ATOM 54209 H2 TIP3 9981 -18.076 -4.210 -57.322 1.00 0.00 TIP3 H +ATOM 54210 OH2 TIP3 9982 -16.823 -5.077 -58.300 1.00 0.00 TIP3 O +ATOM 54211 H1 TIP3 9982 -16.992 -5.998 -58.032 1.00 0.00 TIP3 H +ATOM 54212 H2 TIP3 9982 -15.981 -4.922 -57.843 1.00 0.00 TIP3 H +ATOM 54213 OH2 TIP3 9983 -14.208 -4.602 -57.411 1.00 0.00 TIP3 O +ATOM 54214 H1 TIP3 9983 -14.076 -5.524 -57.673 1.00 0.00 TIP3 H +ATOM 54215 H2 TIP3 9983 -14.191 -4.691 -56.446 1.00 0.00 TIP3 H +ATOM 54216 OH2 TIP3 9984 -9.986 -19.167 -57.787 1.00 0.00 TIP3 O +ATOM 54217 H1 TIP3 9984 -10.951 -19.286 -57.640 1.00 0.00 TIP3 H +ATOM 54218 H2 TIP3 9984 -10.114 -19.255 -58.744 1.00 0.00 TIP3 H +ATOM 54219 OH2 TIP3 9985 -5.601 -21.020 -58.302 1.00 0.00 TIP3 O +ATOM 54220 H1 TIP3 9985 -5.046 -20.308 -58.712 1.00 0.00 TIP3 H +ATOM 54221 H2 TIP3 9985 -6.510 -20.642 -58.438 1.00 0.00 TIP3 H +ATOM 54222 OH2 TIP3 9986 -3.989 -19.665 -59.963 1.00 0.00 TIP3 O +ATOM 54223 H1 TIP3 9986 -3.272 -20.204 -60.375 1.00 0.00 TIP3 H +ATOM 54224 H2 TIP3 9986 -3.496 -18.823 -59.807 1.00 0.00 TIP3 H +ATOM 54225 OH2 TIP3 9987 -18.478 -20.438 -60.336 1.00 0.00 TIP3 O +ATOM 54226 H1 TIP3 9987 -19.184 -20.524 -60.998 1.00 0.00 TIP3 H +ATOM 54227 H2 TIP3 9987 -17.944 -21.235 -60.501 1.00 0.00 TIP3 H +ATOM 54228 OH2 TIP3 9988 -19.709 -20.570 -64.702 1.00 0.00 TIP3 O +ATOM 54229 H1 TIP3 9988 -19.144 -19.914 -65.187 1.00 0.00 TIP3 H +ATOM 54230 H2 TIP3 9988 -20.167 -19.976 -64.091 1.00 0.00 TIP3 H +ATOM 54231 OH2 TIP3 9989 -14.153 -20.733 -60.823 1.00 0.00 TIP3 O +ATOM 54232 H1 TIP3 9989 -13.305 -20.234 -60.826 1.00 0.00 TIP3 H +ATOM 54233 H2 TIP3 9989 -14.190 -20.609 -59.857 1.00 0.00 TIP3 H +ATOM 54234 OH2 TIP3 9990 -8.022 -20.581 -59.151 1.00 0.00 TIP3 O +ATOM 54235 H1 TIP3 9990 -8.396 -20.244 -59.973 1.00 0.00 TIP3 H +ATOM 54236 H2 TIP3 9990 -8.681 -21.266 -58.903 1.00 0.00 TIP3 H +ATOM 54237 OH2 TIP3 9991 -6.924 -20.434 -63.325 1.00 0.00 TIP3 O +ATOM 54238 H1 TIP3 9991 -7.665 -19.840 -63.521 1.00 0.00 TIP3 H +ATOM 54239 H2 TIP3 9991 -7.399 -21.249 -63.064 1.00 0.00 TIP3 H +ATOM 54240 OH2 TIP3 9992 -19.730 -4.616 -63.705 1.00 0.00 TIP3 O +ATOM 54241 H1 TIP3 9992 -20.424 -4.616 -64.393 1.00 0.00 TIP3 H +ATOM 54242 H2 TIP3 9992 -19.704 -3.667 -63.533 1.00 0.00 TIP3 H +ATOM 54243 OH2 TIP3 9993 -17.960 -18.794 66.244 1.00 0.00 TIP3 O +ATOM 54244 H1 TIP3 9993 -17.404 -19.155 65.547 1.00 0.00 TIP3 H +ATOM 54245 H2 TIP3 9993 -17.314 -18.216 66.686 1.00 0.00 TIP3 H +ATOM 54246 OH2 TIP3 9994 -12.769 -18.440 -63.773 1.00 0.00 TIP3 O +ATOM 54247 H1 TIP3 9994 -12.497 -18.979 -63.013 1.00 0.00 TIP3 H +ATOM 54248 H2 TIP3 9994 -12.736 -17.556 -63.339 1.00 0.00 TIP3 H +ATOM 54249 OH2 TIP3 9995 -10.799 -2.972 -65.407 1.00 0.00 TIP3 O +ATOM 54250 H1 TIP3 9995 -9.832 -3.022 -65.592 1.00 0.00 TIP3 H +ATOM 54251 H2 TIP3 9995 -11.092 -3.752 -65.949 1.00 0.00 TIP3 H +ATOM 54252 OH2 TIP3 9996 -4.234 -3.811 -62.576 1.00 0.00 TIP3 O +ATOM 54253 H1 TIP3 9996 -4.365 -4.619 -63.124 1.00 0.00 TIP3 H +ATOM 54254 H2 TIP3 9996 -4.213 -3.131 -63.281 1.00 0.00 TIP3 H +ATOM 54255 OH2 TIP3 9997 -18.432 -19.837 -50.886 1.00 0.00 TIP3 O +ATOM 54256 H1 TIP3 9997 -18.804 -20.666 -50.532 1.00 0.00 TIP3 H +ATOM 54257 H2 TIP3 9997 -17.519 -19.905 -50.510 1.00 0.00 TIP3 H +ATOM 54258 OH2 TIP3 9998 -16.517 -20.438 -49.294 1.00 0.00 TIP3 O +ATOM 54259 H1 TIP3 9998 -15.606 -20.729 -49.507 1.00 0.00 TIP3 H +ATOM 54260 H2 TIP3 9998 -16.855 -21.252 -48.876 1.00 0.00 TIP3 H +ATOM 54261 OH2 TIP3 9999 -17.973 -3.365 66.051 1.00 0.00 TIP3 O +ATOM 54262 H1 TIP3 9999 -18.284 -3.237 66.955 1.00 0.00 TIP3 H +ATOM 54263 H2 TIP3 9999 -17.181 -3.901 66.123 1.00 0.00 TIP3 H +ATOM 54264 OH2 TIP3 10000 -8.087 -21.132 -49.163 1.00 0.00 TIP3 O +ATOM 54265 H1 TIP3 10000 -8.125 -21.640 -48.319 1.00 0.00 TIP3 H +ATOM 54266 H2 TIP3 10000 -7.158 -21.286 -49.419 1.00 0.00 TIP3 H +ATOM 54267 OH2 TIP3 10001 -4.939 -5.091 -50.543 1.00 0.00 TIP3 O +ATOM 54268 H1 TIP3 10001 -5.718 -5.173 -51.138 1.00 0.00 TIP3 H +ATOM 54269 H2 TIP3 10001 -5.043 -4.143 -50.321 1.00 0.00 TIP3 H +ATOM 54270 OH2 TIP3 10002 9.717 -11.071 -60.704 1.00 0.00 TIP3 O +ATOM 54271 H1 TIP3 10002 9.451 -10.136 -60.610 1.00 0.00 TIP3 H +ATOM 54272 H2 TIP3 10002 8.851 -11.510 -60.878 1.00 0.00 TIP3 H +ATOM 54273 OH2 TIP3 10003 8.399 -11.959 -57.061 1.00 0.00 TIP3 O +ATOM 54274 H1 TIP3 10003 8.324 -12.633 -56.372 1.00 0.00 TIP3 H +ATOM 54275 H2 TIP3 10003 8.018 -12.421 -57.849 1.00 0.00 TIP3 H +ATOM 54276 OH2 TIP3 10004 0.730 -12.271 -55.531 1.00 0.00 TIP3 O +ATOM 54277 H1 TIP3 10004 0.797 -12.964 -54.843 1.00 0.00 TIP3 H +ATOM 54278 H2 TIP3 10004 1.485 -11.710 -55.296 1.00 0.00 TIP3 H +ATOM 54279 OH2 TIP3 10005 12.025 -9.019 -58.767 1.00 0.00 TIP3 O +ATOM 54280 H1 TIP3 10005 11.587 -9.734 -58.294 1.00 0.00 TIP3 H +ATOM 54281 H2 TIP3 10005 12.089 -8.335 -58.081 1.00 0.00 TIP3 H +ATOM 54282 OH2 TIP3 10006 1.641 -7.805 -57.063 1.00 0.00 TIP3 O +ATOM 54283 H1 TIP3 10006 1.345 -8.697 -57.335 1.00 0.00 TIP3 H +ATOM 54284 H2 TIP3 10006 2.593 -7.989 -56.984 1.00 0.00 TIP3 H +ATOM 54285 OH2 TIP3 10007 -1.730 -14.303 -61.486 1.00 0.00 TIP3 O +ATOM 54286 H1 TIP3 10007 -2.138 -13.416 -61.572 1.00 0.00 TIP3 H +ATOM 54287 H2 TIP3 10007 -2.277 -14.812 -62.101 1.00 0.00 TIP3 H +ATOM 54288 OH2 TIP3 10008 -0.983 -12.044 -59.336 1.00 0.00 TIP3 O +ATOM 54289 H1 TIP3 10008 -0.686 -12.881 -58.924 1.00 0.00 TIP3 H +ATOM 54290 H2 TIP3 10008 -0.334 -11.911 -60.038 1.00 0.00 TIP3 H +ATOM 54291 OH2 TIP3 10009 9.169 -3.804 -58.585 1.00 0.00 TIP3 O +ATOM 54292 H1 TIP3 10009 9.816 -4.501 -58.860 1.00 0.00 TIP3 H +ATOM 54293 H2 TIP3 10009 8.909 -4.173 -57.736 1.00 0.00 TIP3 H +ATOM 54294 OH2 TIP3 10010 6.752 -9.560 -56.538 1.00 0.00 TIP3 O +ATOM 54295 H1 TIP3 10010 7.044 -10.183 -57.230 1.00 0.00 TIP3 H +ATOM 54296 H2 TIP3 10010 7.601 -9.413 -56.086 1.00 0.00 TIP3 H +ATOM 54297 OH2 TIP3 10011 15.369 -17.907 -55.857 1.00 0.00 TIP3 O +ATOM 54298 H1 TIP3 10011 15.516 -17.276 -55.130 1.00 0.00 TIP3 H +ATOM 54299 H2 TIP3 10011 15.902 -17.501 -56.562 1.00 0.00 TIP3 H +ATOM 54300 OH2 TIP3 10012 9.898 -15.095 -56.250 1.00 0.00 TIP3 O +ATOM 54301 H1 TIP3 10012 10.105 -16.050 -56.296 1.00 0.00 TIP3 H +ATOM 54302 H2 TIP3 10012 9.822 -14.923 -57.209 1.00 0.00 TIP3 H +ATOM 54303 OH2 TIP3 10013 3.041 -16.997 -59.078 1.00 0.00 TIP3 O +ATOM 54304 H1 TIP3 10013 3.185 -16.166 -59.580 1.00 0.00 TIP3 H +ATOM 54305 H2 TIP3 10013 2.632 -17.564 -59.766 1.00 0.00 TIP3 H +ATOM 54306 OH2 TIP3 10014 10.813 -16.819 -60.674 1.00 0.00 TIP3 O +ATOM 54307 H1 TIP3 10014 11.382 -17.279 -60.024 1.00 0.00 TIP3 H +ATOM 54308 H2 TIP3 10014 11.454 -16.301 -61.156 1.00 0.00 TIP3 H +ATOM 54309 OH2 TIP3 10015 -0.359 -14.575 -58.331 1.00 0.00 TIP3 O +ATOM 54310 H1 TIP3 10015 0.306 -15.101 -57.854 1.00 0.00 TIP3 H +ATOM 54311 H2 TIP3 10015 -0.225 -14.901 -59.234 1.00 0.00 TIP3 H +ATOM 54312 OH2 TIP3 10016 4.572 -13.070 -58.849 1.00 0.00 TIP3 O +ATOM 54313 H1 TIP3 10016 5.484 -13.426 -58.727 1.00 0.00 TIP3 H +ATOM 54314 H2 TIP3 10016 4.288 -13.685 -59.550 1.00 0.00 TIP3 H +ATOM 54315 OH2 TIP3 10017 15.807 -16.474 -53.557 1.00 0.00 TIP3 O +ATOM 54316 H1 TIP3 10017 15.204 -15.711 -53.714 1.00 0.00 TIP3 H +ATOM 54317 H2 TIP3 10017 15.784 -16.535 -52.599 1.00 0.00 TIP3 H +ATOM 54318 OH2 TIP3 10018 1.980 -18.096 -55.041 1.00 0.00 TIP3 O +ATOM 54319 H1 TIP3 10018 1.658 -17.524 -55.773 1.00 0.00 TIP3 H +ATOM 54320 H2 TIP3 10018 1.312 -17.866 -54.353 1.00 0.00 TIP3 H +ATOM 54321 OH2 TIP3 10019 9.228 -8.559 -61.457 1.00 0.00 TIP3 O +ATOM 54322 H1 TIP3 10019 8.969 -8.886 -62.335 1.00 0.00 TIP3 H +ATOM 54323 H2 TIP3 10019 8.887 -7.643 -61.448 1.00 0.00 TIP3 H +ATOM 54324 OH2 TIP3 10020 4.444 -10.451 -54.803 1.00 0.00 TIP3 O +ATOM 54325 H1 TIP3 10020 3.746 -9.814 -54.541 1.00 0.00 TIP3 H +ATOM 54326 H2 TIP3 10020 5.148 -9.857 -55.105 1.00 0.00 TIP3 H +ATOM 54327 OH2 TIP3 10021 12.211 -17.502 -58.112 1.00 0.00 TIP3 O +ATOM 54328 H1 TIP3 10021 12.416 -18.435 -58.156 1.00 0.00 TIP3 H +ATOM 54329 H2 TIP3 10021 13.080 -17.142 -58.381 1.00 0.00 TIP3 H +ATOM 54330 OH2 TIP3 10022 1.539 -16.256 -56.958 1.00 0.00 TIP3 O +ATOM 54331 H1 TIP3 10022 2.156 -15.547 -56.665 1.00 0.00 TIP3 H +ATOM 54332 H2 TIP3 10022 2.025 -16.632 -57.732 1.00 0.00 TIP3 H +ATOM 54333 OH2 TIP3 10023 2.902 -8.429 -53.969 1.00 0.00 TIP3 O +ATOM 54334 H1 TIP3 10023 2.846 -7.510 -54.291 1.00 0.00 TIP3 H +ATOM 54335 H2 TIP3 10023 2.022 -8.523 -53.525 1.00 0.00 TIP3 H +ATOM 54336 OH2 TIP3 10024 -1.017 -8.857 -63.171 1.00 0.00 TIP3 O +ATOM 54337 H1 TIP3 10024 -1.268 -8.509 -64.051 1.00 0.00 TIP3 H +ATOM 54338 H2 TIP3 10024 -0.938 -8.047 -62.639 1.00 0.00 TIP3 H +ATOM 54339 OH2 TIP3 10025 12.598 -7.134 -56.348 1.00 0.00 TIP3 O +ATOM 54340 H1 TIP3 10025 11.617 -7.034 -56.316 1.00 0.00 TIP3 H +ATOM 54341 H2 TIP3 10025 12.850 -6.242 -56.664 1.00 0.00 TIP3 H +ATOM 54342 OH2 TIP3 10026 12.898 -18.848 -54.990 1.00 0.00 TIP3 O +ATOM 54343 H1 TIP3 10026 12.184 -18.233 -55.219 1.00 0.00 TIP3 H +ATOM 54344 H2 TIP3 10026 13.620 -18.494 -55.558 1.00 0.00 TIP3 H +ATOM 54345 OH2 TIP3 10027 5.772 -20.736 -57.638 1.00 0.00 TIP3 O +ATOM 54346 H1 TIP3 10027 5.732 -21.710 -57.636 1.00 0.00 TIP3 H +ATOM 54347 H2 TIP3 10027 4.924 -20.481 -57.226 1.00 0.00 TIP3 H +ATOM 54348 OH2 TIP3 10028 10.848 -5.342 -59.853 1.00 0.00 TIP3 O +ATOM 54349 H1 TIP3 10028 11.248 -6.111 -60.318 1.00 0.00 TIP3 H +ATOM 54350 H2 TIP3 10028 11.425 -4.610 -60.161 1.00 0.00 TIP3 H +ATOM 54351 OH2 TIP3 10029 12.097 -7.459 -61.262 1.00 0.00 TIP3 O +ATOM 54352 H1 TIP3 10029 11.787 -8.126 -61.896 1.00 0.00 TIP3 H +ATOM 54353 H2 TIP3 10029 12.102 -7.975 -60.438 1.00 0.00 TIP3 H +ATOM 54354 OH2 TIP3 10030 13.697 -8.851 -52.858 1.00 0.00 TIP3 O +ATOM 54355 H1 TIP3 10030 13.796 -9.598 -53.507 1.00 0.00 TIP3 H +ATOM 54356 H2 TIP3 10030 14.004 -8.098 -53.423 1.00 0.00 TIP3 H +ATOM 54357 OH2 TIP3 10031 8.145 -12.014 -63.117 1.00 0.00 TIP3 O +ATOM 54358 H1 TIP3 10031 7.518 -11.330 -63.386 1.00 0.00 TIP3 H +ATOM 54359 H2 TIP3 10031 8.936 -11.875 -63.650 1.00 0.00 TIP3 H +ATOM 54360 OH2 TIP3 10032 8.212 -13.471 -65.963 1.00 0.00 TIP3 O +ATOM 54361 H1 TIP3 10032 8.918 -13.414 -65.285 1.00 0.00 TIP3 H +ATOM 54362 H2 TIP3 10032 8.602 -14.025 -66.631 1.00 0.00 TIP3 H +ATOM 54363 OH2 TIP3 10033 15.605 -12.479 -54.753 1.00 0.00 TIP3 O +ATOM 54364 H1 TIP3 10033 14.900 -11.798 -54.755 1.00 0.00 TIP3 H +ATOM 54365 H2 TIP3 10033 16.053 -12.282 -55.593 1.00 0.00 TIP3 H +ATOM 54366 OH2 TIP3 10034 11.711 -11.764 -62.159 1.00 0.00 TIP3 O +ATOM 54367 H1 TIP3 10034 10.936 -11.516 -61.585 1.00 0.00 TIP3 H +ATOM 54368 H2 TIP3 10034 12.157 -12.412 -61.581 1.00 0.00 TIP3 H +ATOM 54369 OH2 TIP3 10035 11.590 -13.581 -52.981 1.00 0.00 TIP3 O +ATOM 54370 H1 TIP3 10035 11.533 -12.761 -52.471 1.00 0.00 TIP3 H +ATOM 54371 H2 TIP3 10035 10.952 -13.335 -53.684 1.00 0.00 TIP3 H +ATOM 54372 OH2 TIP3 10036 3.187 -11.108 -60.203 1.00 0.00 TIP3 O +ATOM 54373 H1 TIP3 10036 2.960 -11.486 -61.083 1.00 0.00 TIP3 H +ATOM 54374 H2 TIP3 10036 3.837 -11.766 -59.857 1.00 0.00 TIP3 H +ATOM 54375 OH2 TIP3 10037 4.555 -7.762 -57.549 1.00 0.00 TIP3 O +ATOM 54376 H1 TIP3 10037 4.574 -8.267 -58.370 1.00 0.00 TIP3 H +ATOM 54377 H2 TIP3 10037 5.345 -8.095 -57.086 1.00 0.00 TIP3 H +ATOM 54378 OH2 TIP3 10038 3.529 -12.343 -56.480 1.00 0.00 TIP3 O +ATOM 54379 H1 TIP3 10038 4.047 -12.336 -57.325 1.00 0.00 TIP3 H +ATOM 54380 H2 TIP3 10038 4.007 -11.676 -55.943 1.00 0.00 TIP3 H +ATOM 54381 OH2 TIP3 10039 10.034 -6.742 -55.797 1.00 0.00 TIP3 O +ATOM 54382 H1 TIP3 10039 9.640 -6.114 -55.188 1.00 0.00 TIP3 H +ATOM 54383 H2 TIP3 10039 9.730 -7.612 -55.445 1.00 0.00 TIP3 H +ATOM 54384 OH2 TIP3 10040 4.493 -7.925 -51.846 1.00 0.00 TIP3 O +ATOM 54385 H1 TIP3 10040 4.040 -7.213 -51.347 1.00 0.00 TIP3 H +ATOM 54386 H2 TIP3 10040 3.842 -8.132 -52.557 1.00 0.00 TIP3 H +ATOM 54387 OH2 TIP3 10041 10.563 -12.579 -64.515 1.00 0.00 TIP3 O +ATOM 54388 H1 TIP3 10041 10.998 -12.371 -63.651 1.00 0.00 TIP3 H +ATOM 54389 H2 TIP3 10041 11.021 -11.968 -65.127 1.00 0.00 TIP3 H +ATOM 54390 OH2 TIP3 10042 1.453 -11.822 -52.648 1.00 0.00 TIP3 O +ATOM 54391 H1 TIP3 10042 1.546 -11.098 -52.008 1.00 0.00 TIP3 H +ATOM 54392 H2 TIP3 10042 0.527 -11.699 -52.918 1.00 0.00 TIP3 H +ATOM 54393 OH2 TIP3 10043 8.284 -5.824 -60.978 1.00 0.00 TIP3 O +ATOM 54394 H1 TIP3 10043 8.651 -5.528 -60.139 1.00 0.00 TIP3 H +ATOM 54395 H2 TIP3 10043 7.660 -5.129 -61.208 1.00 0.00 TIP3 H +ATOM 54396 OH2 TIP3 10044 2.775 -5.898 -51.113 1.00 0.00 TIP3 O +ATOM 54397 H1 TIP3 10044 2.700 -5.975 -52.082 1.00 0.00 TIP3 H +ATOM 54398 H2 TIP3 10044 1.845 -6.013 -50.851 1.00 0.00 TIP3 H +ATOM 54399 OH2 TIP3 10045 14.253 -20.833 -64.637 1.00 0.00 TIP3 O +ATOM 54400 H1 TIP3 10045 13.315 -20.716 -64.345 1.00 0.00 TIP3 H +ATOM 54401 H2 TIP3 10045 14.483 -19.940 -64.952 1.00 0.00 TIP3 H +ATOM 54402 OH2 TIP3 10046 2.192 -12.091 -62.640 1.00 0.00 TIP3 O +ATOM 54403 H1 TIP3 10046 1.839 -11.298 -63.093 1.00 0.00 TIP3 H +ATOM 54404 H2 TIP3 10046 1.556 -12.771 -62.877 1.00 0.00 TIP3 H +ATOM 54405 OH2 TIP3 10047 15.321 -6.498 66.011 1.00 0.00 TIP3 O +ATOM 54406 H1 TIP3 10047 15.473 -5.557 66.219 1.00 0.00 TIP3 H +ATOM 54407 H2 TIP3 10047 16.242 -6.826 66.024 1.00 0.00 TIP3 H +ATOM 54408 OH2 TIP3 10048 -1.722 -9.633 -53.671 1.00 0.00 TIP3 O +ATOM 54409 H1 TIP3 10048 -2.146 -9.731 -54.541 1.00 0.00 TIP3 H +ATOM 54410 H2 TIP3 10048 -1.576 -10.578 -53.458 1.00 0.00 TIP3 H +ATOM 54411 OH2 TIP3 10049 -1.958 -6.915 -56.904 1.00 0.00 TIP3 O +ATOM 54412 H1 TIP3 10049 -1.001 -7.033 -56.926 1.00 0.00 TIP3 H +ATOM 54413 H2 TIP3 10049 -2.029 -6.082 -56.424 1.00 0.00 TIP3 H +ATOM 54414 OH2 TIP3 10050 16.291 -6.203 -51.244 1.00 0.00 TIP3 O +ATOM 54415 H1 TIP3 10050 16.175 -7.159 -51.221 1.00 0.00 TIP3 H +ATOM 54416 H2 TIP3 10050 15.464 -5.895 -50.805 1.00 0.00 TIP3 H +ATOM 54417 OH2 TIP3 10051 7.303 -6.684 -52.340 1.00 0.00 TIP3 O +ATOM 54418 H1 TIP3 10051 7.317 -5.850 -51.827 1.00 0.00 TIP3 H +ATOM 54419 H2 TIP3 10051 6.428 -7.055 -52.120 1.00 0.00 TIP3 H +ATOM 54420 OH2 TIP3 10052 7.634 -2.947 -62.583 1.00 0.00 TIP3 O +ATOM 54421 H1 TIP3 10052 7.506 -2.964 -63.551 1.00 0.00 TIP3 H +ATOM 54422 H2 TIP3 10052 7.576 -2.017 -62.287 1.00 0.00 TIP3 H +ATOM 54423 OH2 TIP3 10053 1.361 -4.043 -60.726 1.00 0.00 TIP3 O +ATOM 54424 H1 TIP3 10053 1.492 -4.445 -59.835 1.00 0.00 TIP3 H +ATOM 54425 H2 TIP3 10053 0.492 -4.445 -60.937 1.00 0.00 TIP3 H +ATOM 54426 OH2 TIP3 10054 10.671 -3.652 -65.548 1.00 0.00 TIP3 O +ATOM 54427 H1 TIP3 10054 11.176 -4.347 -66.052 1.00 0.00 TIP3 H +ATOM 54428 H2 TIP3 10054 10.787 -4.021 -64.659 1.00 0.00 TIP3 H +ATOM 54429 OH2 TIP3 10055 10.387 -3.918 -62.741 1.00 0.00 TIP3 O +ATOM 54430 H1 TIP3 10055 9.434 -3.968 -62.542 1.00 0.00 TIP3 H +ATOM 54431 H2 TIP3 10055 10.692 -4.636 -62.155 1.00 0.00 TIP3 H +ATOM 54432 OH2 TIP3 10056 13.441 -14.741 -50.805 1.00 0.00 TIP3 O +ATOM 54433 H1 TIP3 10056 12.911 -14.324 -51.504 1.00 0.00 TIP3 H +ATOM 54434 H2 TIP3 10056 13.403 -15.673 -51.064 1.00 0.00 TIP3 H +ATOM 54435 OH2 TIP3 10057 0.565 -8.356 -52.730 1.00 0.00 TIP3 O +ATOM 54436 H1 TIP3 10057 0.773 -8.734 -51.853 1.00 0.00 TIP3 H +ATOM 54437 H2 TIP3 10057 -0.301 -8.752 -52.961 1.00 0.00 TIP3 H +ATOM 54438 OH2 TIP3 10058 3.283 -19.811 -56.825 1.00 0.00 TIP3 O +ATOM 54439 H1 TIP3 10058 2.382 -19.990 -57.176 1.00 0.00 TIP3 H +ATOM 54440 H2 TIP3 10058 3.092 -19.023 -56.287 1.00 0.00 TIP3 H +ATOM 54441 OH2 TIP3 10059 7.953 -20.124 -53.426 1.00 0.00 TIP3 O +ATOM 54442 H1 TIP3 10059 8.332 -20.666 -52.708 1.00 0.00 TIP3 H +ATOM 54443 H2 TIP3 10059 6.989 -20.341 -53.369 1.00 0.00 TIP3 H +ATOM 54444 OH2 TIP3 10060 11.188 -16.306 -52.531 1.00 0.00 TIP3 O +ATOM 54445 H1 TIP3 10060 10.604 -16.535 -51.766 1.00 0.00 TIP3 H +ATOM 54446 H2 TIP3 10060 10.995 -15.386 -52.772 1.00 0.00 TIP3 H +ATOM 54447 OH2 TIP3 10061 11.907 -11.436 65.766 1.00 0.00 TIP3 O +ATOM 54448 H1 TIP3 10061 11.924 -11.782 64.858 1.00 0.00 TIP3 H +ATOM 54449 H2 TIP3 10061 12.799 -11.071 65.886 1.00 0.00 TIP3 H +ATOM 54450 OH2 TIP3 10062 7.562 -17.617 -65.958 1.00 0.00 TIP3 O +ATOM 54451 H1 TIP3 10062 7.228 -17.645 -65.035 1.00 0.00 TIP3 H +ATOM 54452 H2 TIP3 10062 7.214 -18.484 -66.202 1.00 0.00 TIP3 H +ATOM 54453 OH2 TIP3 10063 3.379 -14.864 -55.530 1.00 0.00 TIP3 O +ATOM 54454 H1 TIP3 10063 2.645 -14.849 -54.890 1.00 0.00 TIP3 H +ATOM 54455 H2 TIP3 10063 3.320 -13.973 -55.943 1.00 0.00 TIP3 H +ATOM 54456 OH2 TIP3 10064 3.281 -14.789 -60.676 1.00 0.00 TIP3 O +ATOM 54457 H1 TIP3 10064 2.344 -14.997 -60.844 1.00 0.00 TIP3 H +ATOM 54458 H2 TIP3 10064 3.695 -15.031 -61.529 1.00 0.00 TIP3 H +ATOM 54459 OH2 TIP3 10065 8.882 -14.474 -62.223 1.00 0.00 TIP3 O +ATOM 54460 H1 TIP3 10065 8.506 -13.557 -62.195 1.00 0.00 TIP3 H +ATOM 54461 H2 TIP3 10065 9.715 -14.380 -62.679 1.00 0.00 TIP3 H +ATOM 54462 OH2 TIP3 10066 7.891 -14.042 -50.524 1.00 0.00 TIP3 O +ATOM 54463 H1 TIP3 10066 7.363 -14.814 -50.196 1.00 0.00 TIP3 H +ATOM 54464 H2 TIP3 10066 8.687 -14.126 -49.963 1.00 0.00 TIP3 H +ATOM 54465 OH2 TIP3 10067 9.988 -14.770 -59.016 1.00 0.00 TIP3 O +ATOM 54466 H1 TIP3 10067 9.506 -14.214 -59.664 1.00 0.00 TIP3 H +ATOM 54467 H2 TIP3 10067 10.002 -15.614 -59.515 1.00 0.00 TIP3 H +ATOM 54468 OH2 TIP3 10068 0.990 -14.674 -53.891 1.00 0.00 TIP3 O +ATOM 54469 H1 TIP3 10068 1.126 -14.263 -53.018 1.00 0.00 TIP3 H +ATOM 54470 H2 TIP3 10068 0.541 -15.502 -53.653 1.00 0.00 TIP3 H +ATOM 54471 OH2 TIP3 10069 4.374 -17.265 65.202 1.00 0.00 TIP3 O +ATOM 54472 H1 TIP3 10069 3.912 -17.659 65.974 1.00 0.00 TIP3 H +ATOM 54473 H2 TIP3 10069 3.670 -16.757 64.767 1.00 0.00 TIP3 H +ATOM 54474 OH2 TIP3 10070 -2.346 -17.570 -59.847 1.00 0.00 TIP3 O +ATOM 54475 H1 TIP3 10070 -1.655 -17.607 -59.154 1.00 0.00 TIP3 H +ATOM 54476 H2 TIP3 10070 -1.892 -17.890 -60.646 1.00 0.00 TIP3 H +ATOM 54477 OH2 TIP3 10071 -1.124 -16.854 -64.461 1.00 0.00 TIP3 O +ATOM 54478 H1 TIP3 10071 -0.590 -16.246 -65.023 1.00 0.00 TIP3 H +ATOM 54479 H2 TIP3 10071 -1.791 -16.189 -64.187 1.00 0.00 TIP3 H +ATOM 54480 OH2 TIP3 10072 9.131 -13.218 -54.504 1.00 0.00 TIP3 O +ATOM 54481 H1 TIP3 10072 9.449 -13.913 -55.132 1.00 0.00 TIP3 H +ATOM 54482 H2 TIP3 10072 8.588 -13.723 -53.872 1.00 0.00 TIP3 H +ATOM 54483 OH2 TIP3 10073 5.868 -17.242 -59.649 1.00 0.00 TIP3 O +ATOM 54484 H1 TIP3 10073 4.950 -17.188 -59.316 1.00 0.00 TIP3 H +ATOM 54485 H2 TIP3 10073 6.416 -17.430 -58.872 1.00 0.00 TIP3 H +ATOM 54486 OH2 TIP3 10074 0.688 -15.675 -60.796 1.00 0.00 TIP3 O +ATOM 54487 H1 TIP3 10074 -0.165 -15.468 -61.233 1.00 0.00 TIP3 H +ATOM 54488 H2 TIP3 10074 0.965 -16.517 -61.209 1.00 0.00 TIP3 H +ATOM 54489 OH2 TIP3 10075 4.288 -15.661 -63.199 1.00 0.00 TIP3 O +ATOM 54490 H1 TIP3 10075 5.235 -15.510 -62.957 1.00 0.00 TIP3 H +ATOM 54491 H2 TIP3 10075 4.066 -14.941 -63.817 1.00 0.00 TIP3 H +ATOM 54492 OH2 TIP3 10076 10.233 -18.017 -56.348 1.00 0.00 TIP3 O +ATOM 54493 H1 TIP3 10076 9.495 -17.949 -55.730 1.00 0.00 TIP3 H +ATOM 54494 H2 TIP3 10076 9.837 -18.226 -57.211 1.00 0.00 TIP3 H +ATOM 54495 OH2 TIP3 10077 3.103 -14.297 -65.330 1.00 0.00 TIP3 O +ATOM 54496 H1 TIP3 10077 2.519 -14.759 -65.955 1.00 0.00 TIP3 H +ATOM 54497 H2 TIP3 10077 3.828 -14.193 -65.963 1.00 0.00 TIP3 H +ATOM 54498 OH2 TIP3 10078 13.441 -2.264 -50.140 1.00 0.00 TIP3 O +ATOM 54499 H1 TIP3 10078 13.831 -1.985 -50.996 1.00 0.00 TIP3 H +ATOM 54500 H2 TIP3 10078 14.165 -2.014 -49.541 1.00 0.00 TIP3 H +ATOM 54501 OH2 TIP3 10079 1.199 -9.874 -50.536 1.00 0.00 TIP3 O +ATOM 54502 H1 TIP3 10079 1.922 -9.584 -49.955 1.00 0.00 TIP3 H +ATOM 54503 H2 TIP3 10079 0.394 -9.779 -49.996 1.00 0.00 TIP3 H +ATOM 54504 OH2 TIP3 10080 7.106 -14.583 -57.500 1.00 0.00 TIP3 O +ATOM 54505 H1 TIP3 10080 7.645 -14.870 -58.258 1.00 0.00 TIP3 H +ATOM 54506 H2 TIP3 10080 7.073 -15.328 -56.912 1.00 0.00 TIP3 H +ATOM 54507 OH2 TIP3 10081 2.146 -18.311 -61.382 1.00 0.00 TIP3 O +ATOM 54508 H1 TIP3 10081 1.851 -19.236 -61.339 1.00 0.00 TIP3 H +ATOM 54509 H2 TIP3 10081 2.964 -18.393 -61.884 1.00 0.00 TIP3 H +ATOM 54510 OH2 TIP3 10082 5.764 -16.172 -55.278 1.00 0.00 TIP3 O +ATOM 54511 H1 TIP3 10082 4.993 -15.569 -55.317 1.00 0.00 TIP3 H +ATOM 54512 H2 TIP3 10082 6.351 -15.731 -54.637 1.00 0.00 TIP3 H +ATOM 54513 OH2 TIP3 10083 6.334 -9.972 -63.720 1.00 0.00 TIP3 O +ATOM 54514 H1 TIP3 10083 5.484 -10.436 -63.843 1.00 0.00 TIP3 H +ATOM 54515 H2 TIP3 10083 6.235 -9.766 -62.759 1.00 0.00 TIP3 H +ATOM 54516 OH2 TIP3 10084 13.590 -10.616 -54.846 1.00 0.00 TIP3 O +ATOM 54517 H1 TIP3 10084 14.139 -10.189 -55.535 1.00 0.00 TIP3 H +ATOM 54518 H2 TIP3 10084 12.742 -10.704 -55.330 1.00 0.00 TIP3 H +ATOM 54519 OH2 TIP3 10085 10.195 -17.037 -65.595 1.00 0.00 TIP3 O +ATOM 54520 H1 TIP3 10085 9.255 -17.029 -65.338 1.00 0.00 TIP3 H +ATOM 54521 H2 TIP3 10085 10.598 -16.342 -65.013 1.00 0.00 TIP3 H +ATOM 54522 OH2 TIP3 10086 7.960 -9.566 -52.400 1.00 0.00 TIP3 O +ATOM 54523 H1 TIP3 10086 7.534 -10.069 -51.692 1.00 0.00 TIP3 H +ATOM 54524 H2 TIP3 10086 7.560 -8.693 -52.306 1.00 0.00 TIP3 H +ATOM 54525 OH2 TIP3 10087 10.951 -15.147 -63.992 1.00 0.00 TIP3 O +ATOM 54526 H1 TIP3 10087 11.781 -15.333 -63.461 1.00 0.00 TIP3 H +ATOM 54527 H2 TIP3 10087 11.091 -14.232 -64.279 1.00 0.00 TIP3 H +ATOM 54528 OH2 TIP3 10088 1.518 -10.488 -57.880 1.00 0.00 TIP3 O +ATOM 54529 H1 TIP3 10088 2.167 -10.609 -58.602 1.00 0.00 TIP3 H +ATOM 54530 H2 TIP3 10088 1.571 -11.331 -57.396 1.00 0.00 TIP3 H +ATOM 54531 OH2 TIP3 10089 8.480 -8.462 -64.508 1.00 0.00 TIP3 O +ATOM 54532 H1 TIP3 10089 8.147 -7.568 -64.266 1.00 0.00 TIP3 H +ATOM 54533 H2 TIP3 10089 7.729 -9.039 -64.253 1.00 0.00 TIP3 H +ATOM 54534 OH2 TIP3 10090 -1.420 -12.072 -52.686 1.00 0.00 TIP3 O +ATOM 54535 H1 TIP3 10090 -1.421 -12.536 -51.820 1.00 0.00 TIP3 H +ATOM 54536 H2 TIP3 10090 -2.117 -12.627 -53.090 1.00 0.00 TIP3 H +ATOM 54537 OH2 TIP3 10091 5.500 -12.539 -50.456 1.00 0.00 TIP3 O +ATOM 54538 H1 TIP3 10091 5.161 -12.887 -51.297 1.00 0.00 TIP3 H +ATOM 54539 H2 TIP3 10091 6.424 -12.862 -50.463 1.00 0.00 TIP3 H +ATOM 54540 OH2 TIP3 10092 10.198 -7.189 -52.486 1.00 0.00 TIP3 O +ATOM 54541 H1 TIP3 10092 9.290 -7.058 -52.803 1.00 0.00 TIP3 H +ATOM 54542 H2 TIP3 10092 10.017 -6.917 -51.553 1.00 0.00 TIP3 H +ATOM 54543 OH2 TIP3 10093 15.221 -14.699 -63.865 1.00 0.00 TIP3 O +ATOM 54544 H1 TIP3 10093 15.172 -15.271 -64.651 1.00 0.00 TIP3 H +ATOM 54545 H2 TIP3 10093 15.918 -14.115 -64.205 1.00 0.00 TIP3 H +ATOM 54546 OH2 TIP3 10094 15.846 -9.167 -51.299 1.00 0.00 TIP3 O +ATOM 54547 H1 TIP3 10094 14.971 -8.994 -51.713 1.00 0.00 TIP3 H +ATOM 54548 H2 TIP3 10094 16.409 -9.260 -52.095 1.00 0.00 TIP3 H +ATOM 54549 OH2 TIP3 10095 14.180 -6.197 -63.677 1.00 0.00 TIP3 O +ATOM 54550 H1 TIP3 10095 13.770 -7.016 -63.369 1.00 0.00 TIP3 H +ATOM 54551 H2 TIP3 10095 14.447 -6.380 -64.595 1.00 0.00 TIP3 H +ATOM 54552 OH2 TIP3 10096 11.382 -11.399 -56.577 1.00 0.00 TIP3 O +ATOM 54553 H1 TIP3 10096 10.436 -11.559 -56.751 1.00 0.00 TIP3 H +ATOM 54554 H2 TIP3 10096 11.780 -12.141 -57.083 1.00 0.00 TIP3 H +ATOM 54555 OH2 TIP3 10097 3.868 -7.033 -60.471 1.00 0.00 TIP3 O +ATOM 54556 H1 TIP3 10097 4.362 -6.226 -60.661 1.00 0.00 TIP3 H +ATOM 54557 H2 TIP3 10097 2.983 -6.839 -60.810 1.00 0.00 TIP3 H +ATOM 54558 OH2 TIP3 10098 -0.297 -12.121 -66.022 1.00 0.00 TIP3 O +ATOM 54559 H1 TIP3 10098 0.265 -11.552 -65.477 1.00 0.00 TIP3 H +ATOM 54560 H2 TIP3 10098 -1.181 -11.975 -65.611 1.00 0.00 TIP3 H +ATOM 54561 OH2 TIP3 10099 5.243 -9.343 -61.096 1.00 0.00 TIP3 O +ATOM 54562 H1 TIP3 10099 4.920 -8.450 -60.887 1.00 0.00 TIP3 H +ATOM 54563 H2 TIP3 10099 4.643 -9.905 -60.559 1.00 0.00 TIP3 H +ATOM 54564 OH2 TIP3 10100 5.731 -5.203 -54.524 1.00 0.00 TIP3 O +ATOM 54565 H1 TIP3 10100 6.218 -4.442 -54.868 1.00 0.00 TIP3 H +ATOM 54566 H2 TIP3 10100 6.386 -5.575 -53.910 1.00 0.00 TIP3 H +ATOM 54567 OH2 TIP3 10101 3.963 -4.317 -61.521 1.00 0.00 TIP3 O +ATOM 54568 H1 TIP3 10101 3.036 -4.331 -61.186 1.00 0.00 TIP3 H +ATOM 54569 H2 TIP3 10101 4.362 -3.600 -60.990 1.00 0.00 TIP3 H +ATOM 54570 OH2 TIP3 10102 9.259 -9.217 -54.959 1.00 0.00 TIP3 O +ATOM 54571 H1 TIP3 10102 8.916 -9.433 -54.062 1.00 0.00 TIP3 H +ATOM 54572 H2 TIP3 10102 9.855 -9.959 -55.150 1.00 0.00 TIP3 H +ATOM 54573 OH2 TIP3 10103 11.545 -8.212 -65.800 1.00 0.00 TIP3 O +ATOM 54574 H1 TIP3 10103 11.842 -8.607 -64.952 1.00 0.00 TIP3 H +ATOM 54575 H2 TIP3 10103 10.591 -8.305 -65.660 1.00 0.00 TIP3 H +ATOM 54576 OH2 TIP3 10104 12.024 -4.537 -52.537 1.00 0.00 TIP3 O +ATOM 54577 H1 TIP3 10104 11.292 -4.925 -53.060 1.00 0.00 TIP3 H +ATOM 54578 H2 TIP3 10104 12.301 -3.841 -53.185 1.00 0.00 TIP3 H +ATOM 54579 OH2 TIP3 10105 16.079 -3.768 -65.512 1.00 0.00 TIP3 O +ATOM 54580 H1 TIP3 10105 16.743 -3.083 -65.715 1.00 0.00 TIP3 H +ATOM 54581 H2 TIP3 10105 15.335 -3.158 -65.272 1.00 0.00 TIP3 H +ATOM 54582 OH2 TIP3 10106 0.132 -17.398 -53.108 1.00 0.00 TIP3 O +ATOM 54583 H1 TIP3 10106 -0.769 -17.021 -53.045 1.00 0.00 TIP3 H +ATOM 54584 H2 TIP3 10106 0.050 -18.201 -52.572 1.00 0.00 TIP3 H +ATOM 54585 OH2 TIP3 10107 12.363 -9.534 -63.570 1.00 0.00 TIP3 O +ATOM 54586 H1 TIP3 10107 12.167 -10.360 -63.071 1.00 0.00 TIP3 H +ATOM 54587 H2 TIP3 10107 13.319 -9.485 -63.399 1.00 0.00 TIP3 H +ATOM 54588 OH2 TIP3 10108 -0.242 -5.625 -54.665 1.00 0.00 TIP3 O +ATOM 54589 H1 TIP3 10108 0.116 -6.524 -54.645 1.00 0.00 TIP3 H +ATOM 54590 H2 TIP3 10108 0.007 -5.299 -53.793 1.00 0.00 TIP3 H +ATOM 54591 OH2 TIP3 10109 5.875 -7.199 65.272 1.00 0.00 TIP3 O +ATOM 54592 H1 TIP3 10109 6.046 -7.690 64.454 1.00 0.00 TIP3 H +ATOM 54593 H2 TIP3 10109 5.168 -7.593 65.794 1.00 0.00 TIP3 H +ATOM 54594 OH2 TIP3 10110 4.457 -7.600 -64.848 1.00 0.00 TIP3 O +ATOM 54595 H1 TIP3 10110 4.789 -8.044 -64.060 1.00 0.00 TIP3 H +ATOM 54596 H2 TIP3 10110 4.575 -6.639 -64.657 1.00 0.00 TIP3 H +ATOM 54597 OH2 TIP3 10111 1.051 -10.288 -64.399 1.00 0.00 TIP3 O +ATOM 54598 H1 TIP3 10111 0.322 -9.856 -63.903 1.00 0.00 TIP3 H +ATOM 54599 H2 TIP3 10111 1.552 -9.506 -64.693 1.00 0.00 TIP3 H +ATOM 54600 OH2 TIP3 10112 8.833 -17.603 -54.023 1.00 0.00 TIP3 O +ATOM 54601 H1 TIP3 10112 9.622 -17.536 -53.476 1.00 0.00 TIP3 H +ATOM 54602 H2 TIP3 10112 8.510 -18.504 -53.830 1.00 0.00 TIP3 H +ATOM 54603 OH2 TIP3 10113 9.606 -17.993 -63.117 1.00 0.00 TIP3 O +ATOM 54604 H1 TIP3 10113 9.996 -17.487 -63.822 1.00 0.00 TIP3 H +ATOM 54605 H2 TIP3 10113 10.088 -17.686 -62.321 1.00 0.00 TIP3 H +ATOM 54606 OH2 TIP3 10114 7.377 -5.800 -63.978 1.00 0.00 TIP3 O +ATOM 54607 H1 TIP3 10114 6.473 -5.454 -64.070 1.00 0.00 TIP3 H +ATOM 54608 H2 TIP3 10114 7.712 -5.506 -64.851 1.00 0.00 TIP3 H +ATOM 54609 OH2 TIP3 10115 6.785 -16.155 -62.262 1.00 0.00 TIP3 O +ATOM 54610 H1 TIP3 10115 7.617 -15.639 -62.132 1.00 0.00 TIP3 H +ATOM 54611 H2 TIP3 10115 6.598 -16.453 -61.350 1.00 0.00 TIP3 H +ATOM 54612 OH2 TIP3 10116 7.407 -15.237 -53.021 1.00 0.00 TIP3 O +ATOM 54613 H1 TIP3 10116 7.523 -14.692 -52.222 1.00 0.00 TIP3 H +ATOM 54614 H2 TIP3 10116 8.075 -15.943 -52.992 1.00 0.00 TIP3 H +ATOM 54615 OH2 TIP3 10117 7.042 -18.939 -61.781 1.00 0.00 TIP3 O +ATOM 54616 H1 TIP3 10117 7.159 -18.662 -60.853 1.00 0.00 TIP3 H +ATOM 54617 H2 TIP3 10117 8.020 -18.803 -61.955 1.00 0.00 TIP3 H +ATOM 54618 OH2 TIP3 10118 4.656 -4.927 -64.177 1.00 0.00 TIP3 O +ATOM 54619 H1 TIP3 10118 4.975 -4.182 -64.736 1.00 0.00 TIP3 H +ATOM 54620 H2 TIP3 10118 4.578 -4.604 -63.259 1.00 0.00 TIP3 H +ATOM 54621 OH2 TIP3 10119 3.339 -18.042 -64.653 1.00 0.00 TIP3 O +ATOM 54622 H1 TIP3 10119 3.277 -17.203 -64.163 1.00 0.00 TIP3 H +ATOM 54623 H2 TIP3 10119 4.241 -18.310 -64.368 1.00 0.00 TIP3 H +ATOM 54624 OH2 TIP3 10120 13.570 -17.350 -52.118 1.00 0.00 TIP3 O +ATOM 54625 H1 TIP3 10120 12.642 -17.043 -52.283 1.00 0.00 TIP3 H +ATOM 54626 H2 TIP3 10120 13.872 -17.424 -53.041 1.00 0.00 TIP3 H +ATOM 54627 OH2 TIP3 10121 12.207 -13.555 -58.104 1.00 0.00 TIP3 O +ATOM 54628 H1 TIP3 10121 11.410 -14.016 -58.439 1.00 0.00 TIP3 H +ATOM 54629 H2 TIP3 10121 12.710 -14.296 -57.693 1.00 0.00 TIP3 H +ATOM 54630 OH2 TIP3 10122 1.616 -7.694 -65.484 1.00 0.00 TIP3 O +ATOM 54631 H1 TIP3 10122 2.268 -7.027 -65.247 1.00 0.00 TIP3 H +ATOM 54632 H2 TIP3 10122 2.075 -8.119 -66.237 1.00 0.00 TIP3 H +ATOM 54633 OH2 TIP3 10123 -0.270 -14.886 66.276 1.00 0.00 TIP3 O +ATOM 54634 H1 TIP3 10123 -0.005 -13.977 66.051 1.00 0.00 TIP3 H +ATOM 54635 H2 TIP3 10123 -0.882 -15.057 65.542 1.00 0.00 TIP3 H +ATOM 54636 OH2 TIP3 10124 13.113 -4.412 -56.482 1.00 0.00 TIP3 O +ATOM 54637 H1 TIP3 10124 13.103 -3.700 -57.156 1.00 0.00 TIP3 H +ATOM 54638 H2 TIP3 10124 14.080 -4.310 -56.319 1.00 0.00 TIP3 H +ATOM 54639 OH2 TIP3 10125 0.758 -20.221 -57.610 1.00 0.00 TIP3 O +ATOM 54640 H1 TIP3 10125 0.611 -20.201 -58.584 1.00 0.00 TIP3 H +ATOM 54641 H2 TIP3 10125 0.369 -21.088 -57.385 1.00 0.00 TIP3 H +ATOM 54642 OH2 TIP3 10126 -0.299 -6.239 -61.485 1.00 0.00 TIP3 O +ATOM 54643 H1 TIP3 10126 -1.182 -5.858 -61.580 1.00 0.00 TIP3 H +ATOM 54644 H2 TIP3 10126 0.115 -5.876 -62.274 1.00 0.00 TIP3 H +ATOM 54645 OH2 TIP3 10127 -1.140 -3.631 -50.261 1.00 0.00 TIP3 O +ATOM 54646 H1 TIP3 10127 -0.516 -3.810 -49.529 1.00 0.00 TIP3 H +ATOM 54647 H2 TIP3 10127 -1.513 -4.513 -50.422 1.00 0.00 TIP3 H +ATOM 54648 OH2 TIP3 10128 3.598 -4.734 -48.642 1.00 0.00 TIP3 O +ATOM 54649 H1 TIP3 10128 4.366 -5.218 -48.298 1.00 0.00 TIP3 H +ATOM 54650 H2 TIP3 10128 3.567 -5.022 -49.572 1.00 0.00 TIP3 H +ATOM 54651 OH2 TIP3 10129 7.346 -5.163 65.738 1.00 0.00 TIP3 O +ATOM 54652 H1 TIP3 10129 6.584 -5.657 65.320 1.00 0.00 TIP3 H +ATOM 54653 H2 TIP3 10129 7.980 -5.664 65.216 1.00 0.00 TIP3 H +ATOM 54654 OH2 TIP3 10130 9.946 -6.445 -50.026 1.00 0.00 TIP3 O +ATOM 54655 H1 TIP3 10130 9.624 -7.264 -49.585 1.00 0.00 TIP3 H +ATOM 54656 H2 TIP3 10130 10.686 -6.190 -49.424 1.00 0.00 TIP3 H +ATOM 54657 OH2 TIP3 10131 12.302 -5.457 65.491 1.00 0.00 TIP3 O +ATOM 54658 H1 TIP3 10131 12.588 -6.339 65.775 1.00 0.00 TIP3 H +ATOM 54659 H2 TIP3 10131 12.904 -5.263 64.768 1.00 0.00 TIP3 H +ATOM 54660 OH2 TIP3 10132 -1.252 -9.840 -49.477 1.00 0.00 TIP3 O +ATOM 54661 H1 TIP3 10132 -1.160 -10.776 -49.748 1.00 0.00 TIP3 H +ATOM 54662 H2 TIP3 10132 -2.057 -9.597 -49.991 1.00 0.00 TIP3 H +ATOM 54663 OH2 TIP3 10133 3.052 -9.571 65.243 1.00 0.00 TIP3 O +ATOM 54664 H1 TIP3 10133 3.005 -10.477 65.570 1.00 0.00 TIP3 H +ATOM 54665 H2 TIP3 10133 3.314 -9.635 64.309 1.00 0.00 TIP3 H +ATOM 54666 OH2 TIP3 10134 5.576 -9.845 -49.842 1.00 0.00 TIP3 O +ATOM 54667 H1 TIP3 10134 5.194 -9.532 -50.679 1.00 0.00 TIP3 H +ATOM 54668 H2 TIP3 10134 5.578 -10.828 -49.956 1.00 0.00 TIP3 H +ATOM 54669 OH2 TIP3 10135 7.804 -8.892 65.245 1.00 0.00 TIP3 O +ATOM 54670 H1 TIP3 10135 8.235 -8.366 65.951 1.00 0.00 TIP3 H +ATOM 54671 H2 TIP3 10135 8.541 -9.220 64.717 1.00 0.00 TIP3 H +ATOM 54672 OH2 TIP3 10136 11.198 -10.054 -52.462 1.00 0.00 TIP3 O +ATOM 54673 H1 TIP3 10136 12.007 -9.524 -52.544 1.00 0.00 TIP3 H +ATOM 54674 H2 TIP3 10136 10.496 -9.385 -52.454 1.00 0.00 TIP3 H +ATOM 54675 OH2 TIP3 10137 -0.158 -12.538 -49.723 1.00 0.00 TIP3 O +ATOM 54676 H1 TIP3 10137 0.178 -13.403 -50.027 1.00 0.00 TIP3 H +ATOM 54677 H2 TIP3 10137 -0.533 -12.776 -48.868 1.00 0.00 TIP3 H +ATOM 54678 OH2 TIP3 10138 4.326 -11.578 -64.839 1.00 0.00 TIP3 O +ATOM 54679 H1 TIP3 10138 3.793 -11.998 -64.137 1.00 0.00 TIP3 H +ATOM 54680 H2 TIP3 10138 4.502 -12.367 -65.398 1.00 0.00 TIP3 H +ATOM 54681 OH2 TIP3 10139 3.623 -13.724 -52.524 1.00 0.00 TIP3 O +ATOM 54682 H1 TIP3 10139 2.979 -13.048 -52.229 1.00 0.00 TIP3 H +ATOM 54683 H2 TIP3 10139 4.028 -13.316 -53.307 1.00 0.00 TIP3 H +ATOM 54684 OH2 TIP3 10140 5.513 -13.222 65.606 1.00 0.00 TIP3 O +ATOM 54685 H1 TIP3 10140 5.188 -13.561 64.752 1.00 0.00 TIP3 H +ATOM 54686 H2 TIP3 10140 6.459 -13.448 65.695 1.00 0.00 TIP3 H +ATOM 54687 OH2 TIP3 10141 8.747 -11.042 -49.099 1.00 0.00 TIP3 O +ATOM 54688 H1 TIP3 10141 9.671 -11.186 -49.320 1.00 0.00 TIP3 H +ATOM 54689 H2 TIP3 10141 8.538 -11.866 -48.594 1.00 0.00 TIP3 H +ATOM 54690 OH2 TIP3 10142 14.538 -10.696 65.474 1.00 0.00 TIP3 O +ATOM 54691 H1 TIP3 10142 14.727 -11.270 64.697 1.00 0.00 TIP3 H +ATOM 54692 H2 TIP3 10142 15.032 -9.892 65.237 1.00 0.00 TIP3 H +ATOM 54693 OH2 TIP3 10143 4.157 -16.332 -51.470 1.00 0.00 TIP3 O +ATOM 54694 H1 TIP3 10143 4.151 -17.015 -52.170 1.00 0.00 TIP3 H +ATOM 54695 H2 TIP3 10143 3.936 -15.505 -51.952 1.00 0.00 TIP3 H +ATOM 54696 OH2 TIP3 10144 4.453 -17.941 -53.859 1.00 0.00 TIP3 O +ATOM 54697 H1 TIP3 10144 4.971 -17.477 -54.567 1.00 0.00 TIP3 H +ATOM 54698 H2 TIP3 10144 3.577 -18.006 -54.291 1.00 0.00 TIP3 H +ATOM 54699 OH2 TIP3 10145 6.010 -12.392 -53.653 1.00 0.00 TIP3 O +ATOM 54700 H1 TIP3 10145 6.725 -12.591 -54.268 1.00 0.00 TIP3 H +ATOM 54701 H2 TIP3 10145 5.590 -11.600 -54.031 1.00 0.00 TIP3 H +ATOM 54702 OH2 TIP3 10146 10.375 -14.746 -48.818 1.00 0.00 TIP3 O +ATOM 54703 H1 TIP3 10146 10.563 -15.687 -48.697 1.00 0.00 TIP3 H +ATOM 54704 H2 TIP3 10146 11.218 -14.310 -48.619 1.00 0.00 TIP3 H +ATOM 54705 OH2 TIP3 10147 11.770 -11.814 -50.433 1.00 0.00 TIP3 O +ATOM 54706 H1 TIP3 10147 11.477 -11.199 -51.141 1.00 0.00 TIP3 H +ATOM 54707 H2 TIP3 10147 12.693 -11.987 -50.702 1.00 0.00 TIP3 H +ATOM 54708 OH2 TIP3 10148 2.293 -14.871 -49.816 1.00 0.00 TIP3 O +ATOM 54709 H1 TIP3 10148 1.703 -15.631 -49.640 1.00 0.00 TIP3 H +ATOM 54710 H2 TIP3 10148 3.093 -15.358 -50.087 1.00 0.00 TIP3 H +ATOM 54711 OH2 TIP3 10149 5.250 -20.478 -53.582 1.00 0.00 TIP3 O +ATOM 54712 H1 TIP3 10149 5.021 -19.531 -53.670 1.00 0.00 TIP3 H +ATOM 54713 H2 TIP3 10149 4.511 -20.905 -54.050 1.00 0.00 TIP3 H +ATOM 54714 OH2 TIP3 10150 6.495 -16.182 -49.855 1.00 0.00 TIP3 O +ATOM 54715 H1 TIP3 10150 6.181 -16.436 -48.957 1.00 0.00 TIP3 H +ATOM 54716 H2 TIP3 10150 5.711 -16.368 -50.410 1.00 0.00 TIP3 H +ATOM 54717 OH2 TIP3 10151 9.223 -17.072 -50.781 1.00 0.00 TIP3 O +ATOM 54718 H1 TIP3 10151 8.273 -16.931 -50.622 1.00 0.00 TIP3 H +ATOM 54719 H2 TIP3 10151 9.479 -17.639 -50.027 1.00 0.00 TIP3 H +ATOM 54720 OH2 TIP3 10152 10.876 -18.422 -48.926 1.00 0.00 TIP3 O +ATOM 54721 H1 TIP3 10152 10.748 -19.386 -48.864 1.00 0.00 TIP3 H +ATOM 54722 H2 TIP3 10152 10.582 -18.095 -48.046 1.00 0.00 TIP3 H +ATOM 54723 OH2 TIP3 10153 0.572 -17.137 -49.735 1.00 0.00 TIP3 O +ATOM 54724 H1 TIP3 10153 0.784 -17.880 -50.321 1.00 0.00 TIP3 H +ATOM 54725 H2 TIP3 10153 0.500 -17.560 -48.860 1.00 0.00 TIP3 H +ATOM 54726 OH2 TIP3 10154 5.197 -21.499 -51.203 1.00 0.00 TIP3 O +ATOM 54727 H1 TIP3 10154 6.077 -21.875 -50.990 1.00 0.00 TIP3 H +ATOM 54728 H2 TIP3 10154 5.341 -21.054 -52.060 1.00 0.00 TIP3 H +ATOM 54729 OH2 TIP3 10155 5.516 -20.220 -49.057 1.00 0.00 TIP3 O +ATOM 54730 H1 TIP3 10155 5.572 -20.187 -50.017 1.00 0.00 TIP3 H +ATOM 54731 H2 TIP3 10155 5.398 -19.287 -48.782 1.00 0.00 TIP3 H +ATOM 54732 OH2 TIP3 10156 5.446 -2.509 -65.158 1.00 0.00 TIP3 O +ATOM 54733 H1 TIP3 10156 6.398 -2.596 -65.366 1.00 0.00 TIP3 H +ATOM 54734 H2 TIP3 10156 5.192 -2.204 -66.058 1.00 0.00 TIP3 H +ATOM 54735 OH2 TIP3 10157 -1.172 -8.071 66.254 1.00 0.00 TIP3 O +ATOM 54736 H1 TIP3 10157 -0.229 -7.854 66.421 1.00 0.00 TIP3 H +ATOM 54737 H2 TIP3 10157 -1.055 -8.539 65.417 1.00 0.00 TIP3 H +ATOM 54738 OH2 TIP3 10158 -2.319 -2.679 -61.123 1.00 0.00 TIP3 O +ATOM 54739 H1 TIP3 10158 -3.073 -3.137 -61.551 1.00 0.00 TIP3 H +ATOM 54740 H2 TIP3 10158 -2.124 -3.286 -60.382 1.00 0.00 TIP3 H +ATOM 54741 OH2 TIP3 10159 -1.559 -4.484 -59.179 1.00 0.00 TIP3 O +ATOM 54742 H1 TIP3 10159 -1.936 -5.350 -58.969 1.00 0.00 TIP3 H +ATOM 54743 H2 TIP3 10159 -1.285 -4.167 -58.299 1.00 0.00 TIP3 H +ATOM 54744 OH2 TIP3 10160 15.432 -3.354 -56.557 1.00 0.00 TIP3 O +ATOM 54745 H1 TIP3 10160 15.683 -3.542 -55.627 1.00 0.00 TIP3 H +ATOM 54746 H2 TIP3 10160 16.361 -3.176 -56.755 1.00 0.00 TIP3 H +ATOM 54747 OH2 TIP3 10161 15.217 -4.233 -53.060 1.00 0.00 TIP3 O +ATOM 54748 H1 TIP3 10161 15.156 -4.873 -53.787 1.00 0.00 TIP3 H +ATOM 54749 H2 TIP3 10161 16.088 -4.509 -52.721 1.00 0.00 TIP3 H +ATOM 54750 OH2 TIP3 10162 13.950 -8.342 -48.743 1.00 0.00 TIP3 O +ATOM 54751 H1 TIP3 10162 13.015 -8.225 -48.498 1.00 0.00 TIP3 H +ATOM 54752 H2 TIP3 10162 14.358 -7.511 -48.385 1.00 0.00 TIP3 H +ATOM 54753 OH2 TIP3 10163 15.328 -10.065 -63.327 1.00 0.00 TIP3 O +ATOM 54754 H1 TIP3 10163 16.147 -9.614 -63.053 1.00 0.00 TIP3 H +ATOM 54755 H2 TIP3 10163 15.245 -10.711 -62.584 1.00 0.00 TIP3 H +ATOM 54756 OH2 TIP3 10164 15.591 -11.859 -61.294 1.00 0.00 TIP3 O +ATOM 54757 H1 TIP3 10164 14.896 -12.508 -61.017 1.00 0.00 TIP3 H +ATOM 54758 H2 TIP3 10164 16.241 -11.920 -60.569 1.00 0.00 TIP3 H +ATOM 54759 OH2 TIP3 10165 15.452 -9.278 -56.293 1.00 0.00 TIP3 O +ATOM 54760 H1 TIP3 10165 16.198 -9.697 -56.754 1.00 0.00 TIP3 H +ATOM 54761 H2 TIP3 10165 15.581 -8.343 -56.554 1.00 0.00 TIP3 H +ATOM 54762 OH2 TIP3 10166 13.941 -6.473 -54.092 1.00 0.00 TIP3 O +ATOM 54763 H1 TIP3 10166 13.355 -5.764 -53.797 1.00 0.00 TIP3 H +ATOM 54764 H2 TIP3 10166 13.507 -6.737 -54.937 1.00 0.00 TIP3 H +ATOM 54765 OH2 TIP3 10167 16.013 -12.102 -65.038 1.00 0.00 TIP3 O +ATOM 54766 H1 TIP3 10167 15.304 -11.729 -65.589 1.00 0.00 TIP3 H +ATOM 54767 H2 TIP3 10167 15.903 -11.501 -64.274 1.00 0.00 TIP3 H +ATOM 54768 OH2 TIP3 10168 14.232 -15.008 65.874 1.00 0.00 TIP3 O +ATOM 54769 H1 TIP3 10168 14.621 -14.409 65.231 1.00 0.00 TIP3 H +ATOM 54770 H2 TIP3 10168 14.231 -15.875 65.413 1.00 0.00 TIP3 H +ATOM 54771 OH2 TIP3 10169 13.432 -13.451 -60.718 1.00 0.00 TIP3 O +ATOM 54772 H1 TIP3 10169 13.452 -14.436 -60.789 1.00 0.00 TIP3 H +ATOM 54773 H2 TIP3 10169 13.160 -13.343 -59.789 1.00 0.00 TIP3 H +ATOM 54774 OH2 TIP3 10170 -1.491 -11.390 -56.685 1.00 0.00 TIP3 O +ATOM 54775 H1 TIP3 10170 -1.363 -11.504 -57.654 1.00 0.00 TIP3 H +ATOM 54776 H2 TIP3 10170 -0.590 -11.611 -56.370 1.00 0.00 TIP3 H +ATOM 54777 OH2 TIP3 10171 14.389 -11.499 -50.983 1.00 0.00 TIP3 O +ATOM 54778 H1 TIP3 10171 14.957 -12.307 -50.978 1.00 0.00 TIP3 H +ATOM 54779 H2 TIP3 10171 15.044 -10.786 -51.109 1.00 0.00 TIP3 H +ATOM 54780 OH2 TIP3 10172 15.857 -13.670 -50.437 1.00 0.00 TIP3 O +ATOM 54781 H1 TIP3 10172 14.964 -14.054 -50.579 1.00 0.00 TIP3 H +ATOM 54782 H2 TIP3 10172 16.413 -14.469 -50.486 1.00 0.00 TIP3 H +ATOM 54783 OH2 TIP3 10173 13.605 -17.400 65.194 1.00 0.00 TIP3 O +ATOM 54784 H1 TIP3 10173 14.256 -17.957 65.681 1.00 0.00 TIP3 H +ATOM 54785 H2 TIP3 10173 12.874 -18.009 65.010 1.00 0.00 TIP3 H +ATOM 54786 OH2 TIP3 10174 13.083 -15.858 -62.790 1.00 0.00 TIP3 O +ATOM 54787 H1 TIP3 10174 13.341 -16.570 -62.152 1.00 0.00 TIP3 H +ATOM 54788 H2 TIP3 10174 13.959 -15.426 -62.801 1.00 0.00 TIP3 H +ATOM 54789 OH2 TIP3 10175 13.801 -15.319 -56.827 1.00 0.00 TIP3 O +ATOM 54790 H1 TIP3 10175 14.768 -15.168 -56.873 1.00 0.00 TIP3 H +ATOM 54791 H2 TIP3 10175 13.635 -15.239 -55.882 1.00 0.00 TIP3 H +ATOM 54792 OH2 TIP3 10176 13.878 -14.647 -54.094 1.00 0.00 TIP3 O +ATOM 54793 H1 TIP3 10176 12.980 -14.372 -53.802 1.00 0.00 TIP3 H +ATOM 54794 H2 TIP3 10176 14.298 -13.792 -54.334 1.00 0.00 TIP3 H +ATOM 54795 OH2 TIP3 10177 -1.699 -16.215 -50.784 1.00 0.00 TIP3 O +ATOM 54796 H1 TIP3 10177 -0.859 -16.393 -50.319 1.00 0.00 TIP3 H +ATOM 54797 H2 TIP3 10177 -2.323 -16.802 -50.303 1.00 0.00 TIP3 H +ATOM 54798 OH2 TIP3 10178 16.170 -20.557 -48.770 1.00 0.00 TIP3 O +ATOM 54799 H1 TIP3 10178 16.534 -21.219 -49.387 1.00 0.00 TIP3 H +ATOM 54800 H2 TIP3 10178 16.237 -19.757 -49.327 1.00 0.00 TIP3 H +ATOM 54801 OH2 TIP3 10179 13.882 -18.886 -62.524 1.00 0.00 TIP3 O +ATOM 54802 H1 TIP3 10179 13.998 -18.870 -61.547 1.00 0.00 TIP3 H +ATOM 54803 H2 TIP3 10179 13.078 -19.404 -62.678 1.00 0.00 TIP3 H +ATOM 54804 OH2 TIP3 10180 -0.680 -17.804 -57.684 1.00 0.00 TIP3 O +ATOM 54805 H1 TIP3 10180 -0.233 -18.644 -57.451 1.00 0.00 TIP3 H +ATOM 54806 H2 TIP3 10180 -0.088 -17.130 -57.329 1.00 0.00 TIP3 H +ATOM 54807 OH2 TIP3 10181 -2.411 -14.806 -56.671 1.00 0.00 TIP3 O +ATOM 54808 H1 TIP3 10181 -1.844 -15.077 -57.421 1.00 0.00 TIP3 H +ATOM 54809 H2 TIP3 10181 -1.918 -14.017 -56.394 1.00 0.00 TIP3 H +ATOM 54810 OH2 TIP3 10182 15.654 -18.473 -50.412 1.00 0.00 TIP3 O +ATOM 54811 H1 TIP3 10182 14.721 -18.175 -50.439 1.00 0.00 TIP3 H +ATOM 54812 H2 TIP3 10182 15.631 -19.032 -51.205 1.00 0.00 TIP3 H +ATOM 54813 OH2 TIP3 10183 15.646 -18.600 -65.772 1.00 0.00 TIP3 O +ATOM 54814 H1 TIP3 10183 16.140 -19.246 -66.304 1.00 0.00 TIP3 H +ATOM 54815 H2 TIP3 10183 16.367 -17.987 -65.562 1.00 0.00 TIP3 H +ATOM 54816 OH2 TIP3 10184 -2.107 -18.592 -62.576 1.00 0.00 TIP3 O +ATOM 54817 H1 TIP3 10184 -3.026 -18.331 -62.731 1.00 0.00 TIP3 H +ATOM 54818 H2 TIP3 10184 -1.657 -18.118 -63.298 1.00 0.00 TIP3 H +ATOM 54819 OH2 TIP3 10185 12.678 -3.582 -60.652 1.00 0.00 TIP3 O +ATOM 54820 H1 TIP3 10185 13.383 -3.913 -61.245 1.00 0.00 TIP3 H +ATOM 54821 H2 TIP3 10185 13.199 -3.121 -59.971 1.00 0.00 TIP3 H +ATOM 54822 OH2 TIP3 10186 -2.095 -19.915 -54.308 1.00 0.00 TIP3 O +ATOM 54823 H1 TIP3 10186 -2.746 -20.114 -53.619 1.00 0.00 TIP3 H +ATOM 54824 H2 TIP3 10186 -2.561 -19.240 -54.843 1.00 0.00 TIP3 H +ATOM 54825 OH2 TIP3 10187 0.153 -6.796 -50.129 1.00 0.00 TIP3 O +ATOM 54826 H1 TIP3 10187 -0.651 -6.493 -50.597 1.00 0.00 TIP3 H +ATOM 54827 H2 TIP3 10187 -0.104 -6.698 -49.215 1.00 0.00 TIP3 H +ATOM 54828 OH2 TIP3 10188 3.043 -5.679 -53.856 1.00 0.00 TIP3 O +ATOM 54829 H1 TIP3 10188 2.776 -4.783 -54.116 1.00 0.00 TIP3 H +ATOM 54830 H2 TIP3 10188 3.976 -5.631 -54.151 1.00 0.00 TIP3 H +ATOM 54831 OH2 TIP3 10189 7.368 -4.232 -50.973 1.00 0.00 TIP3 O +ATOM 54832 H1 TIP3 10189 7.439 -4.650 -50.080 1.00 0.00 TIP3 H +ATOM 54833 H2 TIP3 10189 8.299 -4.018 -51.183 1.00 0.00 TIP3 H +ATOM 54834 OH2 TIP3 10190 9.670 -2.942 -51.585 1.00 0.00 TIP3 O +ATOM 54835 H1 TIP3 10190 10.357 -3.536 -51.933 1.00 0.00 TIP3 H +ATOM 54836 H2 TIP3 10190 10.125 -2.631 -50.771 1.00 0.00 TIP3 H +ATOM 54837 OH2 TIP3 10191 14.685 -20.390 -52.508 1.00 0.00 TIP3 O +ATOM 54838 H1 TIP3 10191 13.869 -20.080 -52.941 1.00 0.00 TIP3 H +ATOM 54839 H2 TIP3 10191 14.839 -21.226 -53.009 1.00 0.00 TIP3 H +ATOM 54840 OH2 TIP3 10192 0.468 -2.471 -53.903 1.00 0.00 TIP3 O +ATOM 54841 H1 TIP3 10192 -0.260 -1.946 -54.270 1.00 0.00 TIP3 H +ATOM 54842 H2 TIP3 10192 0.197 -2.631 -52.989 1.00 0.00 TIP3 H +ATOM 54843 OH2 TIP3 10193 2.938 -2.887 -54.819 1.00 0.00 TIP3 O +ATOM 54844 H1 TIP3 10193 2.056 -2.697 -54.418 1.00 0.00 TIP3 H +ATOM 54845 H2 TIP3 10193 2.896 -2.275 -55.573 1.00 0.00 TIP3 H +ATOM 54846 OH2 TIP3 10194 7.644 -3.010 -55.690 1.00 0.00 TIP3 O +ATOM 54847 H1 TIP3 10194 7.171 -2.454 -56.332 1.00 0.00 TIP3 H +ATOM 54848 H2 TIP3 10194 7.794 -2.373 -54.964 1.00 0.00 TIP3 H +ATOM 54849 OH2 TIP3 10195 9.851 -4.205 -54.490 1.00 0.00 TIP3 O +ATOM 54850 H1 TIP3 10195 9.082 -3.926 -55.031 1.00 0.00 TIP3 H +ATOM 54851 H2 TIP3 10195 10.433 -3.452 -54.687 1.00 0.00 TIP3 H +ATOM 54852 OH2 TIP3 10196 12.404 -2.632 -54.413 1.00 0.00 TIP3 O +ATOM 54853 H1 TIP3 10196 12.502 -1.667 -54.597 1.00 0.00 TIP3 H +ATOM 54854 H2 TIP3 10196 12.743 -2.982 -55.262 1.00 0.00 TIP3 H +ATOM 54855 OH2 TIP3 10197 -0.051 -3.830 -56.936 1.00 0.00 TIP3 O +ATOM 54856 H1 TIP3 10197 -0.154 -4.282 -56.070 1.00 0.00 TIP3 H +ATOM 54857 H2 TIP3 10197 0.769 -4.221 -57.305 1.00 0.00 TIP3 H +ATOM 54858 OH2 TIP3 10198 2.022 -5.104 -58.280 1.00 0.00 TIP3 O +ATOM 54859 H1 TIP3 10198 1.872 -6.034 -58.021 1.00 0.00 TIP3 H +ATOM 54860 H2 TIP3 10198 2.880 -4.930 -57.844 1.00 0.00 TIP3 H +ATOM 54861 OH2 TIP3 10199 4.634 -4.645 -57.414 1.00 0.00 TIP3 O +ATOM 54862 H1 TIP3 10199 4.762 -5.580 -57.643 1.00 0.00 TIP3 H +ATOM 54863 H2 TIP3 10199 4.657 -4.672 -56.445 1.00 0.00 TIP3 H +ATOM 54864 OH2 TIP3 10200 7.814 -18.870 -57.802 1.00 0.00 TIP3 O +ATOM 54865 H1 TIP3 10200 7.190 -19.618 -57.831 1.00 0.00 TIP3 H +ATOM 54866 H2 TIP3 10200 8.421 -19.186 -58.521 1.00 0.00 TIP3 H +ATOM 54867 OH2 TIP3 10201 13.482 -20.957 -58.081 1.00 0.00 TIP3 O +ATOM 54868 H1 TIP3 10201 13.949 -20.350 -58.710 1.00 0.00 TIP3 H +ATOM 54869 H2 TIP3 10201 12.535 -20.740 -58.299 1.00 0.00 TIP3 H +ATOM 54870 OH2 TIP3 10202 14.982 -19.702 -59.858 1.00 0.00 TIP3 O +ATOM 54871 H1 TIP3 10202 15.645 -20.178 -60.397 1.00 0.00 TIP3 H +ATOM 54872 H2 TIP3 10202 15.349 -18.788 -59.855 1.00 0.00 TIP3 H +ATOM 54873 OH2 TIP3 10203 0.410 -20.374 -60.362 1.00 0.00 TIP3 O +ATOM 54874 H1 TIP3 10203 -0.333 -20.495 -60.976 1.00 0.00 TIP3 H +ATOM 54875 H2 TIP3 10203 0.897 -21.218 -60.489 1.00 0.00 TIP3 H +ATOM 54876 OH2 TIP3 10204 -0.854 -20.588 -64.734 1.00 0.00 TIP3 O +ATOM 54877 H1 TIP3 10204 -0.292 -19.923 -65.197 1.00 0.00 TIP3 H +ATOM 54878 H2 TIP3 10204 -1.327 -20.018 -64.107 1.00 0.00 TIP3 H +ATOM 54879 OH2 TIP3 10205 4.872 -20.519 -60.590 1.00 0.00 TIP3 O +ATOM 54880 H1 TIP3 10205 5.738 -20.100 -60.775 1.00 0.00 TIP3 H +ATOM 54881 H2 TIP3 10205 4.910 -20.619 -59.643 1.00 0.00 TIP3 H +ATOM 54882 OH2 TIP3 10206 11.045 -20.817 -58.693 1.00 0.00 TIP3 O +ATOM 54883 H1 TIP3 10206 10.733 -20.295 -59.473 1.00 0.00 TIP3 H +ATOM 54884 H2 TIP3 10206 10.271 -21.428 -58.737 1.00 0.00 TIP3 H +ATOM 54885 OH2 TIP3 10207 11.883 -20.437 -63.466 1.00 0.00 TIP3 O +ATOM 54886 H1 TIP3 10207 11.133 -19.822 -63.397 1.00 0.00 TIP3 H +ATOM 54887 H2 TIP3 10207 11.491 -21.233 -63.031 1.00 0.00 TIP3 H +ATOM 54888 OH2 TIP3 10208 -0.827 -4.632 -63.689 1.00 0.00 TIP3 O +ATOM 54889 H1 TIP3 10208 -1.528 -4.670 -64.380 1.00 0.00 TIP3 H +ATOM 54890 H2 TIP3 10208 -0.854 -3.677 -63.551 1.00 0.00 TIP3 H +ATOM 54891 OH2 TIP3 10209 0.870 -18.770 66.147 1.00 0.00 TIP3 O +ATOM 54892 H1 TIP3 10209 1.483 -19.214 65.563 1.00 0.00 TIP3 H +ATOM 54893 H2 TIP3 10209 1.506 -18.235 66.657 1.00 0.00 TIP3 H +ATOM 54894 OH2 TIP3 10210 5.950 -18.308 -63.904 1.00 0.00 TIP3 O +ATOM 54895 H1 TIP3 10210 6.278 -18.901 -63.170 1.00 0.00 TIP3 H +ATOM 54896 H2 TIP3 10210 6.137 -17.504 -63.360 1.00 0.00 TIP3 H +ATOM 54897 OH2 TIP3 10211 8.106 -3.010 -65.282 1.00 0.00 TIP3 O +ATOM 54898 H1 TIP3 10211 9.017 -3.060 -65.630 1.00 0.00 TIP3 H +ATOM 54899 H2 TIP3 10211 7.738 -3.738 -65.863 1.00 0.00 TIP3 H +ATOM 54900 OH2 TIP3 10212 14.611 -3.811 -62.595 1.00 0.00 TIP3 O +ATOM 54901 H1 TIP3 10212 14.504 -4.637 -63.130 1.00 0.00 TIP3 H +ATOM 54902 H2 TIP3 10212 14.644 -3.127 -63.288 1.00 0.00 TIP3 H +ATOM 54903 OH2 TIP3 10213 0.328 -19.780 -50.950 1.00 0.00 TIP3 O +ATOM 54904 H1 TIP3 10213 -0.078 -20.584 -50.578 1.00 0.00 TIP3 H +ATOM 54905 H2 TIP3 10213 1.225 -19.849 -50.536 1.00 0.00 TIP3 H +ATOM 54906 OH2 TIP3 10214 2.292 -20.433 -49.332 1.00 0.00 TIP3 O +ATOM 54907 H1 TIP3 10214 3.206 -20.736 -49.515 1.00 0.00 TIP3 H +ATOM 54908 H2 TIP3 10214 1.955 -21.220 -48.870 1.00 0.00 TIP3 H +ATOM 54909 OH2 TIP3 10215 0.817 -3.441 66.019 1.00 0.00 TIP3 O +ATOM 54910 H1 TIP3 10215 0.601 -3.304 66.937 1.00 0.00 TIP3 H +ATOM 54911 H2 TIP3 10215 1.732 -3.784 65.943 1.00 0.00 TIP3 H +ATOM 54912 OH2 TIP3 10216 10.713 -21.127 -49.120 1.00 0.00 TIP3 O +ATOM 54913 H1 TIP3 10216 10.825 -21.609 -48.282 1.00 0.00 TIP3 H +ATOM 54914 H2 TIP3 10216 11.625 -21.152 -49.479 1.00 0.00 TIP3 H +ATOM 54915 OH2 TIP3 10217 13.933 -5.043 -50.567 1.00 0.00 TIP3 O +ATOM 54916 H1 TIP3 10217 13.056 -5.005 -50.968 1.00 0.00 TIP3 H +ATOM 54917 H2 TIP3 10217 13.948 -4.112 -50.272 1.00 0.00 TIP3 H +ATOM 54918 OH2 TIP3 10218 28.583 -11.262 -60.531 1.00 0.00 TIP3 O +ATOM 54919 H1 TIP3 10218 28.610 -10.283 -60.538 1.00 0.00 TIP3 H +ATOM 54920 H2 TIP3 10218 27.941 -11.602 -61.187 1.00 0.00 TIP3 H +ATOM 54921 OH2 TIP3 10219 27.119 -11.811 -57.197 1.00 0.00 TIP3 O +ATOM 54922 H1 TIP3 10219 27.292 -12.386 -56.399 1.00 0.00 TIP3 H +ATOM 54923 H2 TIP3 10219 26.839 -12.531 -57.789 1.00 0.00 TIP3 H +ATOM 54924 OH2 TIP3 10220 19.537 -12.258 -55.462 1.00 0.00 TIP3 O +ATOM 54925 H1 TIP3 10220 19.605 -13.014 -54.834 1.00 0.00 TIP3 H +ATOM 54926 H2 TIP3 10220 20.460 -11.973 -55.453 1.00 0.00 TIP3 H +ATOM 54927 OH2 TIP3 10221 30.789 -9.006 -58.771 1.00 0.00 TIP3 O +ATOM 54928 H1 TIP3 10221 30.551 -9.757 -58.214 1.00 0.00 TIP3 H +ATOM 54929 H2 TIP3 10221 30.936 -8.311 -58.095 1.00 0.00 TIP3 H +ATOM 54930 OH2 TIP3 10222 20.526 -7.936 -56.888 1.00 0.00 TIP3 O +ATOM 54931 H1 TIP3 10222 20.225 -8.697 -57.414 1.00 0.00 TIP3 H +ATOM 54932 H2 TIP3 10222 21.488 -7.976 -57.056 1.00 0.00 TIP3 H +ATOM 54933 OH2 TIP3 10223 17.149 -14.231 -61.505 1.00 0.00 TIP3 O +ATOM 54934 H1 TIP3 10223 16.639 -13.423 -61.611 1.00 0.00 TIP3 H +ATOM 54935 H2 TIP3 10223 16.623 -14.845 -62.042 1.00 0.00 TIP3 H +ATOM 54936 OH2 TIP3 10224 17.888 -12.044 -59.308 1.00 0.00 TIP3 O +ATOM 54937 H1 TIP3 10224 18.131 -12.925 -58.951 1.00 0.00 TIP3 H +ATOM 54938 H2 TIP3 10224 18.501 -11.942 -60.050 1.00 0.00 TIP3 H +ATOM 54939 OH2 TIP3 10225 28.060 -3.805 -58.507 1.00 0.00 TIP3 O +ATOM 54940 H1 TIP3 10225 28.657 -4.518 -58.853 1.00 0.00 TIP3 H +ATOM 54941 H2 TIP3 10225 27.748 -4.234 -57.705 1.00 0.00 TIP3 H +ATOM 54942 OH2 TIP3 10226 25.572 -9.551 -56.553 1.00 0.00 TIP3 O +ATOM 54943 H1 TIP3 10226 25.918 -10.261 -57.119 1.00 0.00 TIP3 H +ATOM 54944 H2 TIP3 10226 26.379 -9.395 -56.015 1.00 0.00 TIP3 H +ATOM 54945 OH2 TIP3 10227 34.186 -17.864 -55.903 1.00 0.00 TIP3 O +ATOM 54946 H1 TIP3 10227 34.361 -17.300 -55.115 1.00 0.00 TIP3 H +ATOM 54947 H2 TIP3 10227 34.814 -17.480 -56.529 1.00 0.00 TIP3 H +ATOM 54948 OH2 TIP3 10228 28.994 -15.188 -56.310 1.00 0.00 TIP3 O +ATOM 54949 H1 TIP3 10228 28.944 -16.156 -56.293 1.00 0.00 TIP3 H +ATOM 54950 H2 TIP3 10228 28.631 -15.003 -57.200 1.00 0.00 TIP3 H +ATOM 54951 OH2 TIP3 10229 21.745 -16.967 -59.066 1.00 0.00 TIP3 O +ATOM 54952 H1 TIP3 10229 22.112 -16.202 -59.536 1.00 0.00 TIP3 H +ATOM 54953 H2 TIP3 10229 21.477 -17.556 -59.815 1.00 0.00 TIP3 H +ATOM 54954 OH2 TIP3 10230 29.612 -17.001 -60.696 1.00 0.00 TIP3 O +ATOM 54955 H1 TIP3 10230 30.222 -17.284 -59.978 1.00 0.00 TIP3 H +ATOM 54956 H2 TIP3 10230 30.158 -16.321 -61.113 1.00 0.00 TIP3 H +ATOM 54957 OH2 TIP3 10231 18.568 -14.511 -58.313 1.00 0.00 TIP3 O +ATOM 54958 H1 TIP3 10231 19.183 -15.112 -57.868 1.00 0.00 TIP3 H +ATOM 54959 H2 TIP3 10231 18.582 -14.900 -59.213 1.00 0.00 TIP3 H +ATOM 54960 OH2 TIP3 10232 23.456 -12.726 -58.787 1.00 0.00 TIP3 O +ATOM 54961 H1 TIP3 10232 24.228 -13.298 -58.596 1.00 0.00 TIP3 H +ATOM 54962 H2 TIP3 10232 23.142 -13.400 -59.434 1.00 0.00 TIP3 H +ATOM 54963 OH2 TIP3 10233 34.616 -16.469 -53.632 1.00 0.00 TIP3 O +ATOM 54964 H1 TIP3 10233 34.024 -15.687 -53.732 1.00 0.00 TIP3 H +ATOM 54965 H2 TIP3 10233 34.664 -16.554 -52.671 1.00 0.00 TIP3 H +ATOM 54966 OH2 TIP3 10234 20.805 -18.100 -55.011 1.00 0.00 TIP3 O +ATOM 54967 H1 TIP3 10234 20.516 -17.526 -55.753 1.00 0.00 TIP3 H +ATOM 54968 H2 TIP3 10234 20.139 -17.861 -54.323 1.00 0.00 TIP3 H +ATOM 54969 OH2 TIP3 10235 28.016 -8.576 -61.519 1.00 0.00 TIP3 O +ATOM 54970 H1 TIP3 10235 27.970 -8.738 -62.479 1.00 0.00 TIP3 H +ATOM 54971 H2 TIP3 10235 27.859 -7.599 -61.487 1.00 0.00 TIP3 H +ATOM 54972 OH2 TIP3 10236 23.215 -10.368 -54.857 1.00 0.00 TIP3 O +ATOM 54973 H1 TIP3 10236 22.734 -9.600 -54.525 1.00 0.00 TIP3 H +ATOM 54974 H2 TIP3 10236 24.051 -9.940 -55.121 1.00 0.00 TIP3 H +ATOM 54975 OH2 TIP3 10237 31.450 -17.515 -58.744 1.00 0.00 TIP3 O +ATOM 54976 H1 TIP3 10237 31.208 -18.297 -58.228 1.00 0.00 TIP3 H +ATOM 54977 H2 TIP3 10237 32.120 -17.114 -58.167 1.00 0.00 TIP3 H +ATOM 54978 OH2 TIP3 10238 20.415 -16.251 -56.937 1.00 0.00 TIP3 O +ATOM 54979 H1 TIP3 10238 21.049 -15.547 -56.674 1.00 0.00 TIP3 H +ATOM 54980 H2 TIP3 10238 20.887 -16.626 -57.727 1.00 0.00 TIP3 H +ATOM 54981 OH2 TIP3 10239 21.917 -8.215 -53.923 1.00 0.00 TIP3 O +ATOM 54982 H1 TIP3 10239 21.848 -7.318 -54.330 1.00 0.00 TIP3 H +ATOM 54983 H2 TIP3 10239 21.141 -8.151 -53.324 1.00 0.00 TIP3 H +ATOM 54984 OH2 TIP3 10240 17.806 -8.875 -63.161 1.00 0.00 TIP3 O +ATOM 54985 H1 TIP3 10240 17.605 -8.503 -64.038 1.00 0.00 TIP3 H +ATOM 54986 H2 TIP3 10240 17.933 -8.072 -62.623 1.00 0.00 TIP3 H +ATOM 54987 OH2 TIP3 10241 31.421 -7.161 -56.428 1.00 0.00 TIP3 O +ATOM 54988 H1 TIP3 10241 30.451 -7.050 -56.301 1.00 0.00 TIP3 H +ATOM 54989 H2 TIP3 10241 31.681 -6.260 -56.647 1.00 0.00 TIP3 H +ATOM 54990 OH2 TIP3 10242 31.735 -18.875 -55.014 1.00 0.00 TIP3 O +ATOM 54991 H1 TIP3 10242 31.030 -18.229 -55.162 1.00 0.00 TIP3 H +ATOM 54992 H2 TIP3 10242 32.472 -18.497 -55.537 1.00 0.00 TIP3 H +ATOM 54993 OH2 TIP3 10243 24.695 -20.732 -57.541 1.00 0.00 TIP3 O +ATOM 54994 H1 TIP3 10243 24.549 -21.688 -57.673 1.00 0.00 TIP3 H +ATOM 54995 H2 TIP3 10243 23.811 -20.413 -57.265 1.00 0.00 TIP3 H +ATOM 54996 OH2 TIP3 10244 29.697 -5.379 -59.822 1.00 0.00 TIP3 O +ATOM 54997 H1 TIP3 10244 30.121 -6.103 -60.321 1.00 0.00 TIP3 H +ATOM 54998 H2 TIP3 10244 30.179 -4.631 -60.232 1.00 0.00 TIP3 H +ATOM 54999 OH2 TIP3 10245 30.886 -7.468 -61.291 1.00 0.00 TIP3 O +ATOM 55000 H1 TIP3 10245 30.673 -8.167 -61.931 1.00 0.00 TIP3 H +ATOM 55001 H2 TIP3 10245 30.974 -7.956 -60.455 1.00 0.00 TIP3 H +ATOM 55002 OH2 TIP3 10246 32.467 -8.825 -52.820 1.00 0.00 TIP3 O +ATOM 55003 H1 TIP3 10246 32.641 -9.525 -53.481 1.00 0.00 TIP3 H +ATOM 55004 H2 TIP3 10246 32.752 -8.024 -53.289 1.00 0.00 TIP3 H +ATOM 55005 OH2 TIP3 10247 27.076 -11.835 -62.968 1.00 0.00 TIP3 O +ATOM 55006 H1 TIP3 10247 26.306 -11.481 -63.460 1.00 0.00 TIP3 H +ATOM 55007 H2 TIP3 10247 27.744 -11.918 -63.688 1.00 0.00 TIP3 H +ATOM 55008 OH2 TIP3 10248 27.076 -13.514 -65.991 1.00 0.00 TIP3 O +ATOM 55009 H1 TIP3 10248 27.831 -13.359 -65.410 1.00 0.00 TIP3 H +ATOM 55010 H2 TIP3 10248 27.394 -14.150 -66.646 1.00 0.00 TIP3 H +ATOM 55011 OH2 TIP3 10249 34.407 -12.526 -54.819 1.00 0.00 TIP3 O +ATOM 55012 H1 TIP3 10249 33.774 -11.781 -54.764 1.00 0.00 TIP3 H +ATOM 55013 H2 TIP3 10249 34.945 -12.253 -55.581 1.00 0.00 TIP3 H +ATOM 55014 OH2 TIP3 10250 30.538 -11.868 -62.126 1.00 0.00 TIP3 O +ATOM 55015 H1 TIP3 10250 29.831 -11.553 -61.514 1.00 0.00 TIP3 H +ATOM 55016 H2 TIP3 10250 31.056 -12.428 -61.522 1.00 0.00 TIP3 H +ATOM 55017 OH2 TIP3 10251 30.598 -13.500 -53.062 1.00 0.00 TIP3 O +ATOM 55018 H1 TIP3 10251 30.392 -12.780 -52.436 1.00 0.00 TIP3 H +ATOM 55019 H2 TIP3 10251 29.795 -13.375 -53.607 1.00 0.00 TIP3 H +ATOM 55020 OH2 TIP3 10252 22.069 -11.030 -60.254 1.00 0.00 TIP3 O +ATOM 55021 H1 TIP3 10252 21.770 -11.517 -61.066 1.00 0.00 TIP3 H +ATOM 55022 H2 TIP3 10252 22.612 -11.722 -59.817 1.00 0.00 TIP3 H +ATOM 55023 OH2 TIP3 10253 23.402 -7.814 -57.519 1.00 0.00 TIP3 O +ATOM 55024 H1 TIP3 10253 23.451 -8.232 -58.385 1.00 0.00 TIP3 H +ATOM 55025 H2 TIP3 10253 24.232 -8.082 -57.079 1.00 0.00 TIP3 H +ATOM 55026 OH2 TIP3 10254 22.316 -12.301 -56.401 1.00 0.00 TIP3 O +ATOM 55027 H1 TIP3 10254 22.805 -12.335 -57.269 1.00 0.00 TIP3 H +ATOM 55028 H2 TIP3 10254 22.906 -11.686 -55.912 1.00 0.00 TIP3 H +ATOM 55029 OH2 TIP3 10255 28.857 -6.768 -55.852 1.00 0.00 TIP3 O +ATOM 55030 H1 TIP3 10255 28.568 -6.109 -55.203 1.00 0.00 TIP3 H +ATOM 55031 H2 TIP3 10255 28.604 -7.614 -55.424 1.00 0.00 TIP3 H +ATOM 55032 OH2 TIP3 10256 23.437 -7.917 -51.724 1.00 0.00 TIP3 O +ATOM 55033 H1 TIP3 10256 22.962 -7.188 -51.264 1.00 0.00 TIP3 H +ATOM 55034 H2 TIP3 10256 22.874 -8.042 -52.512 1.00 0.00 TIP3 H +ATOM 55035 OH2 TIP3 10257 29.287 -12.541 -64.340 1.00 0.00 TIP3 O +ATOM 55036 H1 TIP3 10257 29.901 -12.321 -63.598 1.00 0.00 TIP3 H +ATOM 55037 H2 TIP3 10257 29.728 -12.073 -65.090 1.00 0.00 TIP3 H +ATOM 55038 OH2 TIP3 10258 20.317 -11.674 -52.763 1.00 0.00 TIP3 O +ATOM 55039 H1 TIP3 10258 20.364 -11.157 -51.935 1.00 0.00 TIP3 H +ATOM 55040 H2 TIP3 10258 19.356 -11.838 -52.790 1.00 0.00 TIP3 H +ATOM 55041 OH2 TIP3 10259 27.041 -5.888 -60.912 1.00 0.00 TIP3 O +ATOM 55042 H1 TIP3 10259 27.539 -5.489 -60.188 1.00 0.00 TIP3 H +ATOM 55043 H2 TIP3 10259 26.545 -5.123 -61.253 1.00 0.00 TIP3 H +ATOM 55044 OH2 TIP3 10260 21.630 -5.967 -51.114 1.00 0.00 TIP3 O +ATOM 55045 H1 TIP3 10260 21.535 -5.898 -52.084 1.00 0.00 TIP3 H +ATOM 55046 H2 TIP3 10260 20.697 -6.002 -50.837 1.00 0.00 TIP3 H +ATOM 55047 OH2 TIP3 10261 33.086 -20.810 -64.600 1.00 0.00 TIP3 O +ATOM 55048 H1 TIP3 10261 32.138 -20.699 -64.364 1.00 0.00 TIP3 H +ATOM 55049 H2 TIP3 10261 33.303 -19.977 -65.046 1.00 0.00 TIP3 H +ATOM 55050 OH2 TIP3 10262 21.088 -12.035 -62.625 1.00 0.00 TIP3 O +ATOM 55051 H1 TIP3 10262 20.722 -11.294 -63.144 1.00 0.00 TIP3 H +ATOM 55052 H2 TIP3 10262 20.499 -12.774 -62.835 1.00 0.00 TIP3 H +ATOM 55053 OH2 TIP3 10263 34.155 -6.488 66.010 1.00 0.00 TIP3 O +ATOM 55054 H1 TIP3 10263 34.327 -5.552 66.205 1.00 0.00 TIP3 H +ATOM 55055 H2 TIP3 10263 35.061 -6.851 66.002 1.00 0.00 TIP3 H +ATOM 55056 OH2 TIP3 10264 17.185 -9.655 -53.673 1.00 0.00 TIP3 O +ATOM 55057 H1 TIP3 10264 16.705 -9.725 -54.521 1.00 0.00 TIP3 H +ATOM 55058 H2 TIP3 10264 17.203 -10.609 -53.441 1.00 0.00 TIP3 H +ATOM 55059 OH2 TIP3 10265 16.927 -6.904 -56.880 1.00 0.00 TIP3 O +ATOM 55060 H1 TIP3 10265 17.881 -7.001 -56.915 1.00 0.00 TIP3 H +ATOM 55061 H2 TIP3 10265 16.836 -6.053 -56.430 1.00 0.00 TIP3 H +ATOM 55062 OH2 TIP3 10266 35.132 -6.204 -51.290 1.00 0.00 TIP3 O +ATOM 55063 H1 TIP3 10266 35.113 -7.163 -51.185 1.00 0.00 TIP3 H +ATOM 55064 H2 TIP3 10266 34.286 -5.976 -50.853 1.00 0.00 TIP3 H +ATOM 55065 OH2 TIP3 10267 26.099 -6.671 -52.370 1.00 0.00 TIP3 O +ATOM 55066 H1 TIP3 10267 26.174 -5.853 -51.823 1.00 0.00 TIP3 H +ATOM 55067 H2 TIP3 10267 25.242 -7.056 -52.096 1.00 0.00 TIP3 H +ATOM 55068 OH2 TIP3 10268 26.571 -2.938 -62.589 1.00 0.00 TIP3 O +ATOM 55069 H1 TIP3 10268 26.502 -2.953 -63.560 1.00 0.00 TIP3 H +ATOM 55070 H2 TIP3 10268 26.557 -1.980 -62.389 1.00 0.00 TIP3 H +ATOM 55071 OH2 TIP3 10269 20.202 -4.042 -60.722 1.00 0.00 TIP3 O +ATOM 55072 H1 TIP3 10269 20.381 -4.461 -59.839 1.00 0.00 TIP3 H +ATOM 55073 H2 TIP3 10269 19.353 -4.477 -60.935 1.00 0.00 TIP3 H +ATOM 55074 OH2 TIP3 10270 29.458 -3.748 -65.608 1.00 0.00 TIP3 O +ATOM 55075 H1 TIP3 10270 30.075 -4.416 -66.010 1.00 0.00 TIP3 H +ATOM 55076 H2 TIP3 10270 29.621 -3.924 -64.663 1.00 0.00 TIP3 H +ATOM 55077 OH2 TIP3 10271 29.263 -3.772 -62.779 1.00 0.00 TIP3 O +ATOM 55078 H1 TIP3 10271 28.313 -3.699 -62.575 1.00 0.00 TIP3 H +ATOM 55079 H2 TIP3 10271 29.525 -4.519 -62.219 1.00 0.00 TIP3 H +ATOM 55080 OH2 TIP3 10272 32.410 -14.750 -50.848 1.00 0.00 TIP3 O +ATOM 55081 H1 TIP3 10272 31.799 -14.270 -51.436 1.00 0.00 TIP3 H +ATOM 55082 H2 TIP3 10272 32.214 -15.669 -51.073 1.00 0.00 TIP3 H +ATOM 55083 OH2 TIP3 10273 19.505 -8.388 -52.739 1.00 0.00 TIP3 O +ATOM 55084 H1 TIP3 10273 19.645 -8.618 -51.789 1.00 0.00 TIP3 H +ATOM 55085 H2 TIP3 10273 18.559 -8.608 -52.874 1.00 0.00 TIP3 H +ATOM 55086 OH2 TIP3 10274 22.133 -19.834 -56.819 1.00 0.00 TIP3 O +ATOM 55087 H1 TIP3 10274 21.231 -19.987 -57.175 1.00 0.00 TIP3 H +ATOM 55088 H2 TIP3 10274 21.994 -19.000 -56.341 1.00 0.00 TIP3 H +ATOM 55089 OH2 TIP3 10275 26.796 -20.198 -53.472 1.00 0.00 TIP3 O +ATOM 55090 H1 TIP3 10275 27.176 -20.639 -52.688 1.00 0.00 TIP3 H +ATOM 55091 H2 TIP3 10275 25.823 -20.298 -53.332 1.00 0.00 TIP3 H +ATOM 55092 OH2 TIP3 10276 30.037 -16.316 -52.586 1.00 0.00 TIP3 O +ATOM 55093 H1 TIP3 10276 29.463 -16.552 -51.814 1.00 0.00 TIP3 H +ATOM 55094 H2 TIP3 10276 29.808 -15.388 -52.782 1.00 0.00 TIP3 H +ATOM 55095 OH2 TIP3 10277 31.006 -12.215 66.029 1.00 0.00 TIP3 O +ATOM 55096 H1 TIP3 10277 30.584 -11.953 65.175 1.00 0.00 TIP3 H +ATOM 55097 H2 TIP3 10277 31.457 -11.329 66.030 1.00 0.00 TIP3 H +ATOM 55098 OH2 TIP3 10278 26.416 -17.531 -65.967 1.00 0.00 TIP3 O +ATOM 55099 H1 TIP3 10278 26.071 -17.583 -65.061 1.00 0.00 TIP3 H +ATOM 55100 H2 TIP3 10278 26.207 -18.436 -66.254 1.00 0.00 TIP3 H +ATOM 55101 OH2 TIP3 10279 22.235 -14.855 -55.507 1.00 0.00 TIP3 O +ATOM 55102 H1 TIP3 10279 21.484 -14.860 -54.888 1.00 0.00 TIP3 H +ATOM 55103 H2 TIP3 10279 22.180 -13.994 -55.961 1.00 0.00 TIP3 H +ATOM 55104 OH2 TIP3 10280 21.905 -14.540 -60.926 1.00 0.00 TIP3 O +ATOM 55105 H1 TIP3 10280 21.115 -15.114 -60.890 1.00 0.00 TIP3 H +ATOM 55106 H2 TIP3 10280 22.529 -15.039 -61.473 1.00 0.00 TIP3 H +ATOM 55107 OH2 TIP3 10281 27.803 -14.201 -61.890 1.00 0.00 TIP3 O +ATOM 55108 H1 TIP3 10281 27.329 -13.461 -62.318 1.00 0.00 TIP3 H +ATOM 55109 H2 TIP3 10281 28.354 -14.545 -62.605 1.00 0.00 TIP3 H +ATOM 55110 OH2 TIP3 10282 26.540 -14.079 -49.724 1.00 0.00 TIP3 O +ATOM 55111 H1 TIP3 10282 26.214 -14.908 -50.130 1.00 0.00 TIP3 H +ATOM 55112 H2 TIP3 10282 27.462 -14.066 -50.061 1.00 0.00 TIP3 H +ATOM 55113 OH2 TIP3 10283 28.860 -14.717 -59.129 1.00 0.00 TIP3 O +ATOM 55114 H1 TIP3 10283 28.403 -14.201 -59.805 1.00 0.00 TIP3 H +ATOM 55115 H2 TIP3 10283 28.804 -15.599 -59.538 1.00 0.00 TIP3 H +ATOM 55116 OH2 TIP3 10284 19.795 -14.627 -53.899 1.00 0.00 TIP3 O +ATOM 55117 H1 TIP3 10284 19.991 -14.276 -53.015 1.00 0.00 TIP3 H +ATOM 55118 H2 TIP3 10284 19.424 -15.500 -53.669 1.00 0.00 TIP3 H +ATOM 55119 OH2 TIP3 10285 23.226 -17.256 65.261 1.00 0.00 TIP3 O +ATOM 55120 H1 TIP3 10285 22.689 -17.652 65.969 1.00 0.00 TIP3 H +ATOM 55121 H2 TIP3 10285 22.567 -16.779 64.736 1.00 0.00 TIP3 H +ATOM 55122 OH2 TIP3 10286 16.805 -17.490 -59.804 1.00 0.00 TIP3 O +ATOM 55123 H1 TIP3 10286 17.436 -17.726 -59.116 1.00 0.00 TIP3 H +ATOM 55124 H2 TIP3 10286 17.029 -17.957 -60.633 1.00 0.00 TIP3 H +ATOM 55125 OH2 TIP3 10287 17.485 -15.515 -64.624 1.00 0.00 TIP3 O +ATOM 55126 H1 TIP3 10287 18.270 -16.023 -64.916 1.00 0.00 TIP3 H +ATOM 55127 H2 TIP3 10287 17.178 -16.216 -64.024 1.00 0.00 TIP3 H +ATOM 55128 OH2 TIP3 10288 27.971 -13.132 -55.142 1.00 0.00 TIP3 O +ATOM 55129 H1 TIP3 10288 28.431 -13.962 -55.408 1.00 0.00 TIP3 H +ATOM 55130 H2 TIP3 10288 27.632 -13.367 -54.243 1.00 0.00 TIP3 H +ATOM 55131 OH2 TIP3 10289 24.736 -17.965 -59.541 1.00 0.00 TIP3 O +ATOM 55132 H1 TIP3 10289 24.003 -17.324 -59.597 1.00 0.00 TIP3 H +ATOM 55133 H2 TIP3 10289 25.278 -17.440 -58.937 1.00 0.00 TIP3 H +ATOM 55134 OH2 TIP3 10290 19.463 -15.710 -60.763 1.00 0.00 TIP3 O +ATOM 55135 H1 TIP3 10290 18.615 -15.507 -61.216 1.00 0.00 TIP3 H +ATOM 55136 H2 TIP3 10290 19.733 -16.528 -61.222 1.00 0.00 TIP3 H +ATOM 55137 OH2 TIP3 10291 23.254 -15.690 -63.277 1.00 0.00 TIP3 O +ATOM 55138 H1 TIP3 10291 24.132 -15.437 -62.952 1.00 0.00 TIP3 H +ATOM 55139 H2 TIP3 10291 22.935 -14.945 -63.831 1.00 0.00 TIP3 H +ATOM 55140 OH2 TIP3 10292 29.137 -17.925 -56.470 1.00 0.00 TIP3 O +ATOM 55141 H1 TIP3 10292 28.493 -17.922 -55.724 1.00 0.00 TIP3 H +ATOM 55142 H2 TIP3 10292 28.602 -18.250 -57.217 1.00 0.00 TIP3 H +ATOM 55143 OH2 TIP3 10293 21.996 -14.326 -65.340 1.00 0.00 TIP3 O +ATOM 55144 H1 TIP3 10293 21.383 -14.740 -65.972 1.00 0.00 TIP3 H +ATOM 55145 H2 TIP3 10293 22.703 -14.160 -65.992 1.00 0.00 TIP3 H +ATOM 55146 OH2 TIP3 10294 32.274 -2.435 -50.274 1.00 0.00 TIP3 O +ATOM 55147 H1 TIP3 10294 32.587 -2.113 -51.144 1.00 0.00 TIP3 H +ATOM 55148 H2 TIP3 10294 33.109 -2.484 -49.795 1.00 0.00 TIP3 H +ATOM 55149 OH2 TIP3 10295 20.030 -9.918 -50.509 1.00 0.00 TIP3 O +ATOM 55150 H1 TIP3 10295 20.756 -9.642 -49.915 1.00 0.00 TIP3 H +ATOM 55151 H2 TIP3 10295 19.264 -9.840 -49.899 1.00 0.00 TIP3 H +ATOM 55152 OH2 TIP3 10296 26.438 -14.387 -57.545 1.00 0.00 TIP3 O +ATOM 55153 H1 TIP3 10296 26.460 -14.901 -58.372 1.00 0.00 TIP3 H +ATOM 55154 H2 TIP3 10296 25.837 -14.940 -57.029 1.00 0.00 TIP3 H +ATOM 55155 OH2 TIP3 10297 21.036 -18.333 -61.303 1.00 0.00 TIP3 O +ATOM 55156 H1 TIP3 10297 20.674 -19.233 -61.382 1.00 0.00 TIP3 H +ATOM 55157 H2 TIP3 10297 21.796 -18.377 -61.894 1.00 0.00 TIP3 H +ATOM 55158 OH2 TIP3 10298 24.616 -16.161 -55.314 1.00 0.00 TIP3 O +ATOM 55159 H1 TIP3 10298 23.843 -15.564 -55.295 1.00 0.00 TIP3 H +ATOM 55160 H2 TIP3 10298 25.208 -15.764 -54.651 1.00 0.00 TIP3 H +ATOM 55161 OH2 TIP3 10299 25.223 -9.981 -63.598 1.00 0.00 TIP3 O +ATOM 55162 H1 TIP3 10299 24.443 -10.400 -64.036 1.00 0.00 TIP3 H +ATOM 55163 H2 TIP3 10299 24.817 -9.690 -62.768 1.00 0.00 TIP3 H +ATOM 55164 OH2 TIP3 10300 32.496 -10.667 -54.871 1.00 0.00 TIP3 O +ATOM 55165 H1 TIP3 10300 32.995 -10.169 -55.549 1.00 0.00 TIP3 H +ATOM 55166 H2 TIP3 10300 31.609 -10.688 -55.283 1.00 0.00 TIP3 H +ATOM 55167 OH2 TIP3 10301 29.007 -17.105 -65.206 1.00 0.00 TIP3 O +ATOM 55168 H1 TIP3 10301 28.125 -16.995 -65.625 1.00 0.00 TIP3 H +ATOM 55169 H2 TIP3 10301 29.315 -16.194 -65.039 1.00 0.00 TIP3 H +ATOM 55170 OH2 TIP3 10302 26.637 -9.597 -52.483 1.00 0.00 TIP3 O +ATOM 55171 H1 TIP3 10302 26.460 -10.105 -51.677 1.00 0.00 TIP3 H +ATOM 55172 H2 TIP3 10302 26.421 -8.693 -52.242 1.00 0.00 TIP3 H +ATOM 55173 OH2 TIP3 10303 29.980 -15.123 -63.984 1.00 0.00 TIP3 O +ATOM 55174 H1 TIP3 10303 30.598 -15.170 -63.246 1.00 0.00 TIP3 H +ATOM 55175 H2 TIP3 10303 29.884 -14.178 -64.215 1.00 0.00 TIP3 H +ATOM 55176 OH2 TIP3 10304 20.438 -10.535 -57.815 1.00 0.00 TIP3 O +ATOM 55177 H1 TIP3 10304 20.974 -10.613 -58.633 1.00 0.00 TIP3 H +ATOM 55178 H2 TIP3 10304 20.439 -11.449 -57.497 1.00 0.00 TIP3 H +ATOM 55179 OH2 TIP3 10305 27.345 -8.463 -64.444 1.00 0.00 TIP3 O +ATOM 55180 H1 TIP3 10305 26.961 -7.571 -64.289 1.00 0.00 TIP3 H +ATOM 55181 H2 TIP3 10305 26.573 -9.069 -64.375 1.00 0.00 TIP3 H +ATOM 55182 OH2 TIP3 10306 17.390 -12.093 -52.603 1.00 0.00 TIP3 O +ATOM 55183 H1 TIP3 10306 17.464 -12.556 -51.745 1.00 0.00 TIP3 H +ATOM 55184 H2 TIP3 10306 16.738 -12.660 -53.070 1.00 0.00 TIP3 H +ATOM 55185 OH2 TIP3 10307 24.356 -12.511 -50.490 1.00 0.00 TIP3 O +ATOM 55186 H1 TIP3 10307 24.101 -12.927 -51.323 1.00 0.00 TIP3 H +ATOM 55187 H2 TIP3 10307 25.271 -12.873 -50.403 1.00 0.00 TIP3 H +ATOM 55188 OH2 TIP3 10308 29.045 -7.202 -52.500 1.00 0.00 TIP3 O +ATOM 55189 H1 TIP3 10308 28.114 -7.014 -52.667 1.00 0.00 TIP3 H +ATOM 55190 H2 TIP3 10308 29.063 -6.937 -51.546 1.00 0.00 TIP3 H +ATOM 55191 OH2 TIP3 10309 35.176 -14.782 -64.261 1.00 0.00 TIP3 O +ATOM 55192 H1 TIP3 10309 34.915 -15.129 -65.134 1.00 0.00 TIP3 H +ATOM 55193 H2 TIP3 10309 35.092 -13.812 -64.448 1.00 0.00 TIP3 H +ATOM 55194 OH2 TIP3 10310 34.692 -9.186 -51.330 1.00 0.00 TIP3 O +ATOM 55195 H1 TIP3 10310 33.797 -8.947 -51.661 1.00 0.00 TIP3 H +ATOM 55196 H2 TIP3 10310 35.239 -9.223 -52.144 1.00 0.00 TIP3 H +ATOM 55197 OH2 TIP3 10311 33.056 -6.254 -63.707 1.00 0.00 TIP3 O +ATOM 55198 H1 TIP3 10311 32.597 -7.046 -63.408 1.00 0.00 TIP3 H +ATOM 55199 H2 TIP3 10311 33.259 -6.425 -64.646 1.00 0.00 TIP3 H +ATOM 55200 OH2 TIP3 10312 30.232 -11.331 -56.690 1.00 0.00 TIP3 O +ATOM 55201 H1 TIP3 10312 29.304 -11.607 -56.641 1.00 0.00 TIP3 H +ATOM 55202 H2 TIP3 10312 30.639 -12.146 -57.045 1.00 0.00 TIP3 H +ATOM 55203 OH2 TIP3 10313 22.782 -7.039 -60.560 1.00 0.00 TIP3 O +ATOM 55204 H1 TIP3 10313 23.185 -6.162 -60.674 1.00 0.00 TIP3 H +ATOM 55205 H2 TIP3 10313 21.870 -6.832 -60.822 1.00 0.00 TIP3 H +ATOM 55206 OH2 TIP3 10314 18.493 -12.119 -65.987 1.00 0.00 TIP3 O +ATOM 55207 H1 TIP3 10314 19.103 -11.551 -65.485 1.00 0.00 TIP3 H +ATOM 55208 H2 TIP3 10314 17.638 -11.949 -65.553 1.00 0.00 TIP3 H +ATOM 55209 OH2 TIP3 10315 24.044 -9.329 -61.019 1.00 0.00 TIP3 O +ATOM 55210 H1 TIP3 10315 23.685 -8.417 -60.902 1.00 0.00 TIP3 H +ATOM 55211 H2 TIP3 10315 23.342 -9.858 -60.568 1.00 0.00 TIP3 H +ATOM 55212 OH2 TIP3 10316 24.595 -5.175 -54.527 1.00 0.00 TIP3 O +ATOM 55213 H1 TIP3 10316 25.107 -4.411 -54.827 1.00 0.00 TIP3 H +ATOM 55214 H2 TIP3 10316 25.208 -5.564 -53.878 1.00 0.00 TIP3 H +ATOM 55215 OH2 TIP3 10317 22.853 -4.405 -61.443 1.00 0.00 TIP3 O +ATOM 55216 H1 TIP3 10317 21.894 -4.299 -61.261 1.00 0.00 TIP3 H +ATOM 55217 H2 TIP3 10317 23.208 -3.591 -61.045 1.00 0.00 TIP3 H +ATOM 55218 OH2 TIP3 10318 28.052 -9.213 -54.966 1.00 0.00 TIP3 O +ATOM 55219 H1 TIP3 10318 27.755 -9.391 -54.047 1.00 0.00 TIP3 H +ATOM 55220 H2 TIP3 10318 28.688 -9.937 -55.112 1.00 0.00 TIP3 H +ATOM 55221 OH2 TIP3 10319 30.310 -7.956 -65.623 1.00 0.00 TIP3 O +ATOM 55222 H1 TIP3 10319 30.722 -8.602 -65.022 1.00 0.00 TIP3 H +ATOM 55223 H2 TIP3 10319 29.441 -8.369 -65.691 1.00 0.00 TIP3 H +ATOM 55224 OH2 TIP3 10320 30.970 -4.603 -52.465 1.00 0.00 TIP3 O +ATOM 55225 H1 TIP3 10320 30.248 -5.115 -52.876 1.00 0.00 TIP3 H +ATOM 55226 H2 TIP3 10320 31.118 -3.943 -53.170 1.00 0.00 TIP3 H +ATOM 55227 OH2 TIP3 10321 34.908 -3.735 -65.503 1.00 0.00 TIP3 O +ATOM 55228 H1 TIP3 10321 35.609 -3.088 -65.699 1.00 0.00 TIP3 H +ATOM 55229 H2 TIP3 10321 34.187 -3.108 -65.251 1.00 0.00 TIP3 H +ATOM 55230 OH2 TIP3 10322 19.009 -17.359 -53.051 1.00 0.00 TIP3 O +ATOM 55231 H1 TIP3 10322 18.101 -17.005 -53.078 1.00 0.00 TIP3 H +ATOM 55232 H2 TIP3 10322 18.887 -18.208 -52.591 1.00 0.00 TIP3 H +ATOM 55233 OH2 TIP3 10323 31.192 -9.471 -63.496 1.00 0.00 TIP3 O +ATOM 55234 H1 TIP3 10323 31.025 -10.334 -63.075 1.00 0.00 TIP3 H +ATOM 55235 H2 TIP3 10323 32.162 -9.447 -63.468 1.00 0.00 TIP3 H +ATOM 55236 OH2 TIP3 10324 19.053 -6.057 -54.592 1.00 0.00 TIP3 O +ATOM 55237 H1 TIP3 10324 18.976 -6.939 -54.264 1.00 0.00 TIP3 H +ATOM 55238 H2 TIP3 10324 18.815 -5.453 -53.860 1.00 0.00 TIP3 H +ATOM 55239 OH2 TIP3 10325 24.424 -7.003 64.784 1.00 0.00 TIP3 O +ATOM 55240 H1 TIP3 10325 24.984 -7.713 64.428 1.00 0.00 TIP3 H +ATOM 55241 H2 TIP3 10325 24.181 -7.353 65.669 1.00 0.00 TIP3 H +ATOM 55242 OH2 TIP3 10326 23.382 -7.520 -64.920 1.00 0.00 TIP3 O +ATOM 55243 H1 TIP3 10326 23.601 -8.034 -64.135 1.00 0.00 TIP3 H +ATOM 55244 H2 TIP3 10326 23.449 -6.596 -64.596 1.00 0.00 TIP3 H +ATOM 55245 OH2 TIP3 10327 19.886 -10.256 -64.418 1.00 0.00 TIP3 O +ATOM 55246 H1 TIP3 10327 19.169 -9.826 -63.904 1.00 0.00 TIP3 H +ATOM 55247 H2 TIP3 10327 20.432 -9.499 -64.688 1.00 0.00 TIP3 H +ATOM 55248 OH2 TIP3 10328 27.783 -17.603 -54.119 1.00 0.00 TIP3 O +ATOM 55249 H1 TIP3 10328 28.448 -17.478 -53.429 1.00 0.00 TIP3 H +ATOM 55250 H2 TIP3 10328 27.384 -18.463 -53.875 1.00 0.00 TIP3 H +ATOM 55251 OH2 TIP3 10329 28.492 -18.066 -62.883 1.00 0.00 TIP3 O +ATOM 55252 H1 TIP3 10329 28.687 -17.632 -63.738 1.00 0.00 TIP3 H +ATOM 55253 H2 TIP3 10329 29.036 -17.573 -62.258 1.00 0.00 TIP3 H +ATOM 55254 OH2 TIP3 10330 26.182 -5.856 -64.023 1.00 0.00 TIP3 O +ATOM 55255 H1 TIP3 10330 25.332 -5.383 -64.036 1.00 0.00 TIP3 H +ATOM 55256 H2 TIP3 10330 26.601 -5.430 -64.786 1.00 0.00 TIP3 H +ATOM 55257 OH2 TIP3 10331 25.826 -16.406 -62.243 1.00 0.00 TIP3 O +ATOM 55258 H1 TIP3 10331 26.468 -15.686 -62.154 1.00 0.00 TIP3 H +ATOM 55259 H2 TIP3 10331 25.379 -16.321 -61.364 1.00 0.00 TIP3 H +ATOM 55260 OH2 TIP3 10332 25.966 -15.580 -52.901 1.00 0.00 TIP3 O +ATOM 55261 H1 TIP3 10332 26.231 -14.746 -52.446 1.00 0.00 TIP3 H +ATOM 55262 H2 TIP3 10332 26.842 -15.980 -53.032 1.00 0.00 TIP3 H +ATOM 55263 OH2 TIP3 10333 26.543 -19.250 -61.344 1.00 0.00 TIP3 O +ATOM 55264 H1 TIP3 10333 26.135 -18.625 -60.715 1.00 0.00 TIP3 H +ATOM 55265 H2 TIP3 10333 27.261 -18.694 -61.733 1.00 0.00 TIP3 H +ATOM 55266 OH2 TIP3 10334 23.485 -4.857 -64.144 1.00 0.00 TIP3 O +ATOM 55267 H1 TIP3 10334 23.771 -4.063 -64.650 1.00 0.00 TIP3 H +ATOM 55268 H2 TIP3 10334 23.291 -4.495 -63.255 1.00 0.00 TIP3 H +ATOM 55269 OH2 TIP3 10335 22.207 -18.079 -64.549 1.00 0.00 TIP3 O +ATOM 55270 H1 TIP3 10335 22.134 -17.195 -64.133 1.00 0.00 TIP3 H +ATOM 55271 H2 TIP3 10335 23.110 -18.319 -64.269 1.00 0.00 TIP3 H +ATOM 55272 OH2 TIP3 10336 32.424 -17.400 -52.098 1.00 0.00 TIP3 O +ATOM 55273 H1 TIP3 10336 31.505 -17.074 -52.267 1.00 0.00 TIP3 H +ATOM 55274 H2 TIP3 10336 32.732 -17.429 -53.023 1.00 0.00 TIP3 H +ATOM 55275 OH2 TIP3 10337 31.054 -13.598 -58.154 1.00 0.00 TIP3 O +ATOM 55276 H1 TIP3 10337 30.223 -14.067 -58.406 1.00 0.00 TIP3 H +ATOM 55277 H2 TIP3 10337 31.549 -14.278 -57.646 1.00 0.00 TIP3 H +ATOM 55278 OH2 TIP3 10338 20.458 -7.673 -65.532 1.00 0.00 TIP3 O +ATOM 55279 H1 TIP3 10338 21.177 -7.110 -65.222 1.00 0.00 TIP3 H +ATOM 55280 H2 TIP3 10338 20.935 -8.166 -66.235 1.00 0.00 TIP3 H +ATOM 55281 OH2 TIP3 10339 18.962 -14.744 65.698 1.00 0.00 TIP3 O +ATOM 55282 H1 TIP3 10339 18.819 -13.847 66.061 1.00 0.00 TIP3 H +ATOM 55283 H2 TIP3 10339 18.049 -15.059 65.695 1.00 0.00 TIP3 H +ATOM 55284 OH2 TIP3 10340 32.071 -4.131 -56.447 1.00 0.00 TIP3 O +ATOM 55285 H1 TIP3 10340 32.049 -3.857 -57.372 1.00 0.00 TIP3 H +ATOM 55286 H2 TIP3 10340 33.033 -4.326 -56.328 1.00 0.00 TIP3 H +ATOM 55287 OH2 TIP3 10341 19.563 -20.234 -57.622 1.00 0.00 TIP3 O +ATOM 55288 H1 TIP3 10341 19.452 -20.202 -58.601 1.00 0.00 TIP3 H +ATOM 55289 H2 TIP3 10341 19.162 -21.103 -57.412 1.00 0.00 TIP3 H +ATOM 55290 OH2 TIP3 10342 18.582 -6.270 -61.516 1.00 0.00 TIP3 O +ATOM 55291 H1 TIP3 10342 17.692 -5.912 -61.605 1.00 0.00 TIP3 H +ATOM 55292 H2 TIP3 10342 19.014 -5.875 -62.274 1.00 0.00 TIP3 H +ATOM 55293 OH2 TIP3 10343 17.757 -3.602 -50.221 1.00 0.00 TIP3 O +ATOM 55294 H1 TIP3 10343 18.336 -3.809 -49.468 1.00 0.00 TIP3 H +ATOM 55295 H2 TIP3 10343 17.369 -4.467 -50.434 1.00 0.00 TIP3 H +ATOM 55296 OH2 TIP3 10344 22.445 -4.741 -48.693 1.00 0.00 TIP3 O +ATOM 55297 H1 TIP3 10344 23.203 -5.222 -48.319 1.00 0.00 TIP3 H +ATOM 55298 H2 TIP3 10344 22.450 -5.049 -49.614 1.00 0.00 TIP3 H +ATOM 55299 OH2 TIP3 10345 26.084 -5.185 65.652 1.00 0.00 TIP3 O +ATOM 55300 H1 TIP3 10345 25.371 -5.767 65.304 1.00 0.00 TIP3 H +ATOM 55301 H2 TIP3 10345 26.827 -5.698 65.328 1.00 0.00 TIP3 H +ATOM 55302 OH2 TIP3 10346 29.074 -6.397 -50.061 1.00 0.00 TIP3 O +ATOM 55303 H1 TIP3 10346 28.594 -7.146 -49.647 1.00 0.00 TIP3 H +ATOM 55304 H2 TIP3 10346 29.638 -6.190 -49.295 1.00 0.00 TIP3 H +ATOM 55305 OH2 TIP3 10347 31.215 -5.407 65.555 1.00 0.00 TIP3 O +ATOM 55306 H1 TIP3 10347 31.371 -6.346 65.781 1.00 0.00 TIP3 H +ATOM 55307 H2 TIP3 10347 31.762 -5.343 64.772 1.00 0.00 TIP3 H +ATOM 55308 OH2 TIP3 10348 17.617 -9.901 -49.222 1.00 0.00 TIP3 O +ATOM 55309 H1 TIP3 10348 17.809 -10.807 -49.529 1.00 0.00 TIP3 H +ATOM 55310 H2 TIP3 10348 16.910 -9.622 -49.827 1.00 0.00 TIP3 H +ATOM 55311 OH2 TIP3 10349 21.843 -9.519 65.181 1.00 0.00 TIP3 O +ATOM 55312 H1 TIP3 10349 21.985 -10.378 65.606 1.00 0.00 TIP3 H +ATOM 55313 H2 TIP3 10349 22.319 -9.601 64.343 1.00 0.00 TIP3 H +ATOM 55314 OH2 TIP3 10350 24.368 -9.861 -49.841 1.00 0.00 TIP3 O +ATOM 55315 H1 TIP3 10350 24.086 -9.519 -50.710 1.00 0.00 TIP3 H +ATOM 55316 H2 TIP3 10350 24.447 -10.838 -49.992 1.00 0.00 TIP3 H +ATOM 55317 OH2 TIP3 10351 26.726 -8.486 65.154 1.00 0.00 TIP3 O +ATOM 55318 H1 TIP3 10351 27.094 -8.387 66.051 1.00 0.00 TIP3 H +ATOM 55319 H2 TIP3 10351 27.179 -9.308 64.883 1.00 0.00 TIP3 H +ATOM 55320 OH2 TIP3 10352 30.026 -10.042 -52.488 1.00 0.00 TIP3 O +ATOM 55321 H1 TIP3 10352 30.845 -9.506 -52.508 1.00 0.00 TIP3 H +ATOM 55322 H2 TIP3 10352 29.368 -9.339 -52.438 1.00 0.00 TIP3 H +ATOM 55323 OH2 TIP3 10353 18.623 -12.632 -49.866 1.00 0.00 TIP3 O +ATOM 55324 H1 TIP3 10353 19.017 -13.507 -49.933 1.00 0.00 TIP3 H +ATOM 55325 H2 TIP3 10353 18.395 -12.588 -48.920 1.00 0.00 TIP3 H +ATOM 55326 OH2 TIP3 10354 23.334 -11.546 -64.733 1.00 0.00 TIP3 O +ATOM 55327 H1 TIP3 10354 22.693 -12.063 -64.214 1.00 0.00 TIP3 H +ATOM 55328 H2 TIP3 10354 23.567 -12.185 -65.453 1.00 0.00 TIP3 H +ATOM 55329 OH2 TIP3 10355 22.442 -13.725 -52.595 1.00 0.00 TIP3 O +ATOM 55330 H1 TIP3 10355 21.973 -12.949 -52.275 1.00 0.00 TIP3 H +ATOM 55331 H2 TIP3 10355 22.999 -13.346 -53.301 1.00 0.00 TIP3 H +ATOM 55332 OH2 TIP3 10356 24.356 -13.193 65.619 1.00 0.00 TIP3 O +ATOM 55333 H1 TIP3 10356 24.157 -13.492 64.718 1.00 0.00 TIP3 H +ATOM 55334 H2 TIP3 10356 25.329 -13.271 65.722 1.00 0.00 TIP3 H +ATOM 55335 OH2 TIP3 10357 27.610 -11.140 -49.127 1.00 0.00 TIP3 O +ATOM 55336 H1 TIP3 10357 28.576 -11.160 -49.219 1.00 0.00 TIP3 H +ATOM 55337 H2 TIP3 10357 27.404 -11.960 -48.653 1.00 0.00 TIP3 H +ATOM 55338 OH2 TIP3 10358 33.634 -10.788 65.341 1.00 0.00 TIP3 O +ATOM 55339 H1 TIP3 10358 33.248 -11.131 64.519 1.00 0.00 TIP3 H +ATOM 55340 H2 TIP3 10358 33.591 -9.847 65.119 1.00 0.00 TIP3 H +ATOM 55341 OH2 TIP3 10359 22.855 -16.360 -51.467 1.00 0.00 TIP3 O +ATOM 55342 H1 TIP3 10359 23.087 -17.028 -52.146 1.00 0.00 TIP3 H +ATOM 55343 H2 TIP3 10359 22.879 -15.532 -51.993 1.00 0.00 TIP3 H +ATOM 55344 OH2 TIP3 10360 23.291 -17.980 -53.917 1.00 0.00 TIP3 O +ATOM 55345 H1 TIP3 10360 23.789 -17.481 -54.617 1.00 0.00 TIP3 H +ATOM 55346 H2 TIP3 10360 22.384 -18.011 -54.294 1.00 0.00 TIP3 H +ATOM 55347 OH2 TIP3 10361 24.685 -12.476 -53.781 1.00 0.00 TIP3 O +ATOM 55348 H1 TIP3 10361 25.601 -12.628 -54.057 1.00 0.00 TIP3 H +ATOM 55349 H2 TIP3 10361 24.558 -11.537 -53.954 1.00 0.00 TIP3 H +ATOM 55350 OH2 TIP3 10362 29.245 -14.716 -48.691 1.00 0.00 TIP3 O +ATOM 55351 H1 TIP3 10362 29.531 -15.626 -48.829 1.00 0.00 TIP3 H +ATOM 55352 H2 TIP3 10362 30.078 -14.219 -48.601 1.00 0.00 TIP3 H +ATOM 55353 OH2 TIP3 10363 30.584 -11.881 -50.507 1.00 0.00 TIP3 O +ATOM 55354 H1 TIP3 10363 30.291 -11.226 -51.178 1.00 0.00 TIP3 H +ATOM 55355 H2 TIP3 10363 31.547 -11.908 -50.668 1.00 0.00 TIP3 H +ATOM 55356 OH2 TIP3 10364 21.352 -15.099 -49.504 1.00 0.00 TIP3 O +ATOM 55357 H1 TIP3 10364 20.570 -15.650 -49.702 1.00 0.00 TIP3 H +ATOM 55358 H2 TIP3 10364 21.975 -15.425 -50.182 1.00 0.00 TIP3 H +ATOM 55359 OH2 TIP3 10365 24.094 -20.511 -53.539 1.00 0.00 TIP3 O +ATOM 55360 H1 TIP3 10365 23.862 -19.556 -53.622 1.00 0.00 TIP3 H +ATOM 55361 H2 TIP3 10365 23.344 -20.908 -54.017 1.00 0.00 TIP3 H +ATOM 55362 OH2 TIP3 10366 25.385 -16.428 -49.925 1.00 0.00 TIP3 O +ATOM 55363 H1 TIP3 10366 25.037 -16.374 -49.016 1.00 0.00 TIP3 H +ATOM 55364 H2 TIP3 10366 24.596 -16.356 -50.486 1.00 0.00 TIP3 H +ATOM 55365 OH2 TIP3 10367 28.107 -17.106 -50.781 1.00 0.00 TIP3 O +ATOM 55366 H1 TIP3 10367 27.149 -16.948 -50.661 1.00 0.00 TIP3 H +ATOM 55367 H2 TIP3 10367 28.324 -17.678 -50.026 1.00 0.00 TIP3 H +ATOM 55368 OH2 TIP3 10368 29.592 -18.456 -48.927 1.00 0.00 TIP3 O +ATOM 55369 H1 TIP3 10368 29.594 -19.434 -48.864 1.00 0.00 TIP3 H +ATOM 55370 H2 TIP3 10368 29.441 -18.119 -48.013 1.00 0.00 TIP3 H +ATOM 55371 OH2 TIP3 10369 19.442 -17.123 -49.746 1.00 0.00 TIP3 O +ATOM 55372 H1 TIP3 10369 19.629 -17.874 -50.336 1.00 0.00 TIP3 H +ATOM 55373 H2 TIP3 10369 19.285 -17.553 -48.885 1.00 0.00 TIP3 H +ATOM 55374 OH2 TIP3 10370 24.295 -21.079 -50.815 1.00 0.00 TIP3 O +ATOM 55375 H1 TIP3 10370 24.887 -21.858 -50.801 1.00 0.00 TIP3 H +ATOM 55376 H2 TIP3 10370 24.218 -20.931 -51.784 1.00 0.00 TIP3 H +ATOM 55377 OH2 TIP3 10371 24.513 -19.623 -48.650 1.00 0.00 TIP3 O +ATOM 55378 H1 TIP3 10371 24.504 -20.031 -49.554 1.00 0.00 TIP3 H +ATOM 55379 H2 TIP3 10371 24.166 -18.727 -48.855 1.00 0.00 TIP3 H +ATOM 55380 OH2 TIP3 10372 24.197 -2.605 -65.314 1.00 0.00 TIP3 O +ATOM 55381 H1 TIP3 10372 25.181 -2.677 -65.260 1.00 0.00 TIP3 H +ATOM 55382 H2 TIP3 10372 24.173 -1.899 -65.966 1.00 0.00 TIP3 H +ATOM 55383 OH2 TIP3 10373 17.646 -8.100 66.215 1.00 0.00 TIP3 O +ATOM 55384 H1 TIP3 10373 18.570 -7.857 66.434 1.00 0.00 TIP3 H +ATOM 55385 H2 TIP3 10373 17.848 -8.563 65.397 1.00 0.00 TIP3 H +ATOM 55386 OH2 TIP3 10374 16.501 -2.679 -61.118 1.00 0.00 TIP3 O +ATOM 55387 H1 TIP3 10374 15.719 -3.138 -61.508 1.00 0.00 TIP3 H +ATOM 55388 H2 TIP3 10374 16.704 -3.268 -60.354 1.00 0.00 TIP3 H +ATOM 55389 OH2 TIP3 10375 17.236 -4.495 -59.241 1.00 0.00 TIP3 O +ATOM 55390 H1 TIP3 10375 16.930 -5.365 -58.956 1.00 0.00 TIP3 H +ATOM 55391 H2 TIP3 10375 17.649 -4.144 -58.419 1.00 0.00 TIP3 H +ATOM 55392 OH2 TIP3 10376 34.671 -3.492 -56.272 1.00 0.00 TIP3 O +ATOM 55393 H1 TIP3 10376 34.887 -3.615 -55.330 1.00 0.00 TIP3 H +ATOM 55394 H2 TIP3 10376 35.538 -3.197 -56.601 1.00 0.00 TIP3 H +ATOM 55395 OH2 TIP3 10377 34.364 -4.109 -53.340 1.00 0.00 TIP3 O +ATOM 55396 H1 TIP3 10377 33.907 -4.911 -53.673 1.00 0.00 TIP3 H +ATOM 55397 H2 TIP3 10377 34.942 -4.561 -52.692 1.00 0.00 TIP3 H +ATOM 55398 OH2 TIP3 10378 32.119 -8.186 -49.237 1.00 0.00 TIP3 O +ATOM 55399 H1 TIP3 10378 31.690 -8.553 -48.426 1.00 0.00 TIP3 H +ATOM 55400 H2 TIP3 10378 32.918 -7.876 -48.761 1.00 0.00 TIP3 H +ATOM 55401 OH2 TIP3 10379 34.168 -10.045 -63.227 1.00 0.00 TIP3 O +ATOM 55402 H1 TIP3 10379 35.027 -9.630 -63.031 1.00 0.00 TIP3 H +ATOM 55403 H2 TIP3 10379 34.142 -10.711 -62.507 1.00 0.00 TIP3 H +ATOM 55404 OH2 TIP3 10380 34.473 -11.994 -61.354 1.00 0.00 TIP3 O +ATOM 55405 H1 TIP3 10380 33.717 -12.444 -60.918 1.00 0.00 TIP3 H +ATOM 55406 H2 TIP3 10380 35.084 -11.839 -60.605 1.00 0.00 TIP3 H +ATOM 55407 OH2 TIP3 10381 34.283 -9.281 -56.374 1.00 0.00 TIP3 O +ATOM 55408 H1 TIP3 10381 35.089 -9.703 -56.729 1.00 0.00 TIP3 H +ATOM 55409 H2 TIP3 10381 34.473 -8.333 -56.528 1.00 0.00 TIP3 H +ATOM 55410 OH2 TIP3 10382 32.826 -6.351 -54.114 1.00 0.00 TIP3 O +ATOM 55411 H1 TIP3 10382 32.162 -6.042 -53.480 1.00 0.00 TIP3 H +ATOM 55412 H2 TIP3 10382 32.278 -6.832 -54.765 1.00 0.00 TIP3 H +ATOM 55413 OH2 TIP3 10383 34.789 -12.125 -64.941 1.00 0.00 TIP3 O +ATOM 55414 H1 TIP3 10383 34.252 -11.645 -65.615 1.00 0.00 TIP3 H +ATOM 55415 H2 TIP3 10383 34.773 -11.400 -64.284 1.00 0.00 TIP3 H +ATOM 55416 OH2 TIP3 10384 33.287 -15.086 65.875 1.00 0.00 TIP3 O +ATOM 55417 H1 TIP3 10384 33.484 -14.332 65.288 1.00 0.00 TIP3 H +ATOM 55418 H2 TIP3 10384 33.139 -15.859 65.282 1.00 0.00 TIP3 H +ATOM 55419 OH2 TIP3 10385 32.376 -13.570 -60.759 1.00 0.00 TIP3 O +ATOM 55420 H1 TIP3 10385 32.142 -14.497 -60.693 1.00 0.00 TIP3 H +ATOM 55421 H2 TIP3 10385 32.077 -13.280 -59.872 1.00 0.00 TIP3 H +ATOM 55422 OH2 TIP3 10386 17.374 -11.361 -56.707 1.00 0.00 TIP3 O +ATOM 55423 H1 TIP3 10386 17.474 -11.507 -57.674 1.00 0.00 TIP3 H +ATOM 55424 H2 TIP3 10386 18.253 -11.646 -56.398 1.00 0.00 TIP3 H +ATOM 55425 OH2 TIP3 10387 33.235 -11.536 -51.117 1.00 0.00 TIP3 O +ATOM 55426 H1 TIP3 10387 33.841 -12.279 -50.944 1.00 0.00 TIP3 H +ATOM 55427 H2 TIP3 10387 33.835 -10.761 -51.080 1.00 0.00 TIP3 H +ATOM 55428 OH2 TIP3 10388 34.780 -13.679 -50.461 1.00 0.00 TIP3 O +ATOM 55429 H1 TIP3 10388 33.866 -14.034 -50.559 1.00 0.00 TIP3 H +ATOM 55430 H2 TIP3 10388 35.302 -14.479 -50.622 1.00 0.00 TIP3 H +ATOM 55431 OH2 TIP3 10389 32.293 -17.420 65.211 1.00 0.00 TIP3 O +ATOM 55432 H1 TIP3 10389 33.034 -17.973 65.551 1.00 0.00 TIP3 H +ATOM 55433 H2 TIP3 10389 31.638 -18.091 64.988 1.00 0.00 TIP3 H +ATOM 55434 OH2 TIP3 10390 31.764 -16.026 -61.933 1.00 0.00 TIP3 O +ATOM 55435 H1 TIP3 10390 32.117 -16.957 -61.915 1.00 0.00 TIP3 H +ATOM 55436 H2 TIP3 10390 32.557 -15.487 -62.019 1.00 0.00 TIP3 H +ATOM 55437 OH2 TIP3 10391 32.649 -15.370 -56.855 1.00 0.00 TIP3 O +ATOM 55438 H1 TIP3 10391 33.610 -15.153 -56.880 1.00 0.00 TIP3 H +ATOM 55439 H2 TIP3 10391 32.481 -15.227 -55.909 1.00 0.00 TIP3 H +ATOM 55440 OH2 TIP3 10392 32.725 -14.663 -54.137 1.00 0.00 TIP3 O +ATOM 55441 H1 TIP3 10392 31.845 -14.378 -53.793 1.00 0.00 TIP3 H +ATOM 55442 H2 TIP3 10392 33.140 -13.787 -54.307 1.00 0.00 TIP3 H +ATOM 55443 OH2 TIP3 10393 16.971 -16.111 -50.494 1.00 0.00 TIP3 O +ATOM 55444 H1 TIP3 10393 17.909 -16.351 -50.337 1.00 0.00 TIP3 H +ATOM 55445 H2 TIP3 10393 16.504 -16.954 -50.298 1.00 0.00 TIP3 H +ATOM 55446 OH2 TIP3 10394 34.983 -20.592 -48.770 1.00 0.00 TIP3 O +ATOM 55447 H1 TIP3 10394 35.512 -21.203 -49.297 1.00 0.00 TIP3 H +ATOM 55448 H2 TIP3 10394 35.048 -19.776 -49.307 1.00 0.00 TIP3 H +ATOM 55449 OH2 TIP3 10395 32.633 -18.574 -62.349 1.00 0.00 TIP3 O +ATOM 55450 H1 TIP3 10395 32.900 -18.995 -61.490 1.00 0.00 TIP3 H +ATOM 55451 H2 TIP3 10395 32.038 -19.289 -62.692 1.00 0.00 TIP3 H +ATOM 55452 OH2 TIP3 10396 18.180 -17.834 -57.603 1.00 0.00 TIP3 O +ATOM 55453 H1 TIP3 10396 18.645 -18.672 -57.421 1.00 0.00 TIP3 H +ATOM 55454 H2 TIP3 10396 18.780 -17.143 -57.304 1.00 0.00 TIP3 H +ATOM 55455 OH2 TIP3 10397 16.478 -14.822 -56.650 1.00 0.00 TIP3 O +ATOM 55456 H1 TIP3 10397 16.968 -15.115 -57.446 1.00 0.00 TIP3 H +ATOM 55457 H2 TIP3 10397 16.958 -14.014 -56.449 1.00 0.00 TIP3 H +ATOM 55458 OH2 TIP3 10398 34.510 -18.507 -50.397 1.00 0.00 TIP3 O +ATOM 55459 H1 TIP3 10398 33.578 -18.196 -50.441 1.00 0.00 TIP3 H +ATOM 55460 H2 TIP3 10398 34.494 -18.998 -51.234 1.00 0.00 TIP3 H +ATOM 55461 OH2 TIP3 10399 34.518 -18.534 -65.816 1.00 0.00 TIP3 O +ATOM 55462 H1 TIP3 10399 34.957 -19.277 -66.283 1.00 0.00 TIP3 H +ATOM 55463 H2 TIP3 10399 35.295 -17.972 -65.656 1.00 0.00 TIP3 H +ATOM 55464 OH2 TIP3 10400 16.440 -18.597 -62.153 1.00 0.00 TIP3 O +ATOM 55465 H1 TIP3 10400 15.587 -18.393 -62.570 1.00 0.00 TIP3 H +ATOM 55466 H2 TIP3 10400 17.072 -18.333 -62.857 1.00 0.00 TIP3 H +ATOM 55467 OH2 TIP3 10401 31.514 -3.765 -60.885 1.00 0.00 TIP3 O +ATOM 55468 H1 TIP3 10401 32.258 -4.021 -61.459 1.00 0.00 TIP3 H +ATOM 55469 H2 TIP3 10401 31.950 -3.233 -60.193 1.00 0.00 TIP3 H +ATOM 55470 OH2 TIP3 10402 16.740 -19.912 -54.321 1.00 0.00 TIP3 O +ATOM 55471 H1 TIP3 10402 16.090 -20.099 -53.623 1.00 0.00 TIP3 H +ATOM 55472 H2 TIP3 10402 16.286 -19.232 -54.858 1.00 0.00 TIP3 H +ATOM 55473 OH2 TIP3 10403 19.013 -6.815 -50.177 1.00 0.00 TIP3 O +ATOM 55474 H1 TIP3 10403 18.227 -6.433 -50.606 1.00 0.00 TIP3 H +ATOM 55475 H2 TIP3 10403 18.760 -6.808 -49.252 1.00 0.00 TIP3 H +ATOM 55476 OH2 TIP3 10404 21.911 -5.572 -53.810 1.00 0.00 TIP3 O +ATOM 55477 H1 TIP3 10404 21.567 -4.718 -54.128 1.00 0.00 TIP3 H +ATOM 55478 H2 TIP3 10404 22.825 -5.512 -54.155 1.00 0.00 TIP3 H +ATOM 55479 OH2 TIP3 10405 26.232 -4.275 -50.997 1.00 0.00 TIP3 O +ATOM 55480 H1 TIP3 10405 26.324 -4.639 -50.079 1.00 0.00 TIP3 H +ATOM 55481 H2 TIP3 10405 27.144 -3.968 -51.185 1.00 0.00 TIP3 H +ATOM 55482 OH2 TIP3 10406 28.518 -2.956 -51.677 1.00 0.00 TIP3 O +ATOM 55483 H1 TIP3 10406 29.227 -3.580 -51.882 1.00 0.00 TIP3 H +ATOM 55484 H2 TIP3 10406 28.847 -2.557 -50.846 1.00 0.00 TIP3 H +ATOM 55485 OH2 TIP3 10407 33.476 -20.435 -52.485 1.00 0.00 TIP3 O +ATOM 55486 H1 TIP3 10407 32.721 -20.013 -52.948 1.00 0.00 TIP3 H +ATOM 55487 H2 TIP3 10407 33.676 -21.137 -53.147 1.00 0.00 TIP3 H +ATOM 55488 OH2 TIP3 10408 19.582 -2.030 -53.578 1.00 0.00 TIP3 O +ATOM 55489 H1 TIP3 10408 18.834 -2.027 -54.225 1.00 0.00 TIP3 H +ATOM 55490 H2 TIP3 10408 19.144 -2.629 -52.951 1.00 0.00 TIP3 H +ATOM 55491 OH2 TIP3 10409 21.824 -2.867 -54.819 1.00 0.00 TIP3 O +ATOM 55492 H1 TIP3 10409 20.957 -2.669 -54.391 1.00 0.00 TIP3 H +ATOM 55493 H2 TIP3 10409 21.753 -2.264 -55.574 1.00 0.00 TIP3 H +ATOM 55494 OH2 TIP3 10410 26.529 -2.993 -55.651 1.00 0.00 TIP3 O +ATOM 55495 H1 TIP3 10410 26.067 -2.424 -56.284 1.00 0.00 TIP3 H +ATOM 55496 H2 TIP3 10410 26.647 -2.374 -54.900 1.00 0.00 TIP3 H +ATOM 55497 OH2 TIP3 10411 28.766 -4.238 -54.623 1.00 0.00 TIP3 O +ATOM 55498 H1 TIP3 10411 27.918 -3.916 -54.983 1.00 0.00 TIP3 H +ATOM 55499 H2 TIP3 10411 29.253 -3.405 -54.620 1.00 0.00 TIP3 H +ATOM 55500 OH2 TIP3 10412 31.350 -2.636 -54.352 1.00 0.00 TIP3 O +ATOM 55501 H1 TIP3 10412 31.252 -1.679 -54.513 1.00 0.00 TIP3 H +ATOM 55502 H2 TIP3 10412 31.524 -3.094 -55.208 1.00 0.00 TIP3 H +ATOM 55503 OH2 TIP3 10413 19.034 -3.797 -57.398 1.00 0.00 TIP3 O +ATOM 55504 H1 TIP3 10413 18.802 -4.057 -56.471 1.00 0.00 TIP3 H +ATOM 55505 H2 TIP3 10413 19.878 -4.273 -57.541 1.00 0.00 TIP3 H +ATOM 55506 OH2 TIP3 10414 21.017 -5.211 -58.430 1.00 0.00 TIP3 O +ATOM 55507 H1 TIP3 10414 20.765 -6.065 -58.045 1.00 0.00 TIP3 H +ATOM 55508 H2 TIP3 10414 21.763 -4.956 -57.845 1.00 0.00 TIP3 H +ATOM 55509 OH2 TIP3 10415 23.441 -4.643 -57.349 1.00 0.00 TIP3 O +ATOM 55510 H1 TIP3 10415 23.629 -5.547 -57.655 1.00 0.00 TIP3 H +ATOM 55511 H2 TIP3 10415 23.542 -4.744 -56.393 1.00 0.00 TIP3 H +ATOM 55512 OH2 TIP3 10416 27.021 -18.978 -58.129 1.00 0.00 TIP3 O +ATOM 55513 H1 TIP3 10416 26.222 -19.520 -58.000 1.00 0.00 TIP3 H +ATOM 55514 H2 TIP3 10416 27.449 -19.489 -58.832 1.00 0.00 TIP3 H +ATOM 55515 OH2 TIP3 10417 32.071 -20.955 -58.261 1.00 0.00 TIP3 O +ATOM 55516 H1 TIP3 10417 32.678 -20.341 -58.727 1.00 0.00 TIP3 H +ATOM 55517 H2 TIP3 10417 31.180 -20.598 -58.482 1.00 0.00 TIP3 H +ATOM 55518 OH2 TIP3 10418 33.706 -19.598 -60.003 1.00 0.00 TIP3 O +ATOM 55519 H1 TIP3 10418 34.387 -20.239 -60.319 1.00 0.00 TIP3 H +ATOM 55520 H2 TIP3 10418 34.291 -18.856 -59.719 1.00 0.00 TIP3 H +ATOM 55521 OH2 TIP3 10419 19.300 -20.356 -60.403 1.00 0.00 TIP3 O +ATOM 55522 H1 TIP3 10419 18.501 -20.487 -60.949 1.00 0.00 TIP3 H +ATOM 55523 H2 TIP3 10419 19.731 -21.227 -60.528 1.00 0.00 TIP3 H +ATOM 55524 OH2 TIP3 10420 17.979 -20.715 -64.790 1.00 0.00 TIP3 O +ATOM 55525 H1 TIP3 10420 18.567 -20.024 -65.181 1.00 0.00 TIP3 H +ATOM 55526 H2 TIP3 10420 17.579 -20.113 -64.135 1.00 0.00 TIP3 H +ATOM 55527 OH2 TIP3 10421 23.688 -20.458 -60.624 1.00 0.00 TIP3 O +ATOM 55528 H1 TIP3 10421 24.577 -20.075 -60.755 1.00 0.00 TIP3 H +ATOM 55529 H2 TIP3 10421 23.762 -20.622 -59.688 1.00 0.00 TIP3 H +ATOM 55530 OH2 TIP3 10422 29.480 -20.411 -59.042 1.00 0.00 TIP3 O +ATOM 55531 H1 TIP3 10422 29.387 -20.340 -60.001 1.00 0.00 TIP3 H +ATOM 55532 H2 TIP3 10422 29.048 -21.292 -58.893 1.00 0.00 TIP3 H +ATOM 55533 OH2 TIP3 10423 30.792 -20.250 -63.341 1.00 0.00 TIP3 O +ATOM 55534 H1 TIP3 10423 29.955 -19.790 -63.518 1.00 0.00 TIP3 H +ATOM 55535 H2 TIP3 10423 30.449 -21.146 -63.088 1.00 0.00 TIP3 H +ATOM 55536 OH2 TIP3 10424 18.070 -4.574 -63.783 1.00 0.00 TIP3 O +ATOM 55537 H1 TIP3 10424 17.298 -4.682 -64.382 1.00 0.00 TIP3 H +ATOM 55538 H2 TIP3 10424 17.875 -3.691 -63.462 1.00 0.00 TIP3 H +ATOM 55539 OH2 TIP3 10425 19.910 -18.977 65.989 1.00 0.00 TIP3 O +ATOM 55540 H1 TIP3 10425 20.624 -19.292 65.459 1.00 0.00 TIP3 H +ATOM 55541 H2 TIP3 10425 20.354 -18.401 66.649 1.00 0.00 TIP3 H +ATOM 55542 OH2 TIP3 10426 24.918 -18.466 -63.734 1.00 0.00 TIP3 O +ATOM 55543 H1 TIP3 10426 25.234 -19.014 -62.993 1.00 0.00 TIP3 H +ATOM 55544 H2 TIP3 10426 25.025 -17.579 -63.315 1.00 0.00 TIP3 H +ATOM 55545 OH2 TIP3 10427 26.869 -3.006 -65.320 1.00 0.00 TIP3 O +ATOM 55546 H1 TIP3 10427 27.839 -3.053 -65.471 1.00 0.00 TIP3 H +ATOM 55547 H2 TIP3 10427 26.587 -3.747 -65.909 1.00 0.00 TIP3 H +ATOM 55548 OH2 TIP3 10428 33.557 -3.823 -62.645 1.00 0.00 TIP3 O +ATOM 55549 H1 TIP3 10428 33.343 -4.624 -63.179 1.00 0.00 TIP3 H +ATOM 55550 H2 TIP3 10428 33.450 -3.101 -63.296 1.00 0.00 TIP3 H +ATOM 55551 OH2 TIP3 10429 19.174 -19.776 -50.935 1.00 0.00 TIP3 O +ATOM 55552 H1 TIP3 10429 18.749 -20.590 -50.615 1.00 0.00 TIP3 H +ATOM 55553 H2 TIP3 10429 20.075 -19.862 -50.563 1.00 0.00 TIP3 H +ATOM 55554 OH2 TIP3 10430 21.200 -20.393 -49.174 1.00 0.00 TIP3 O +ATOM 55555 H1 TIP3 10430 22.011 -20.766 -49.578 1.00 0.00 TIP3 H +ATOM 55556 H2 TIP3 10430 20.767 -21.247 -48.931 1.00 0.00 TIP3 H +ATOM 55557 OH2 TIP3 10431 19.913 -3.206 66.171 1.00 0.00 TIP3 O +ATOM 55558 H1 TIP3 10431 19.293 -3.558 66.826 1.00 0.00 TIP3 H +ATOM 55559 H2 TIP3 10431 20.516 -3.933 65.991 1.00 0.00 TIP3 H +ATOM 55560 OH2 TIP3 10432 29.595 -21.149 -49.176 1.00 0.00 TIP3 O +ATOM 55561 H1 TIP3 10432 29.638 -21.603 -48.308 1.00 0.00 TIP3 H +ATOM 55562 H2 TIP3 10432 30.512 -21.194 -49.490 1.00 0.00 TIP3 H +ATOM 55563 OH2 TIP3 10433 32.832 -5.088 -50.592 1.00 0.00 TIP3 O +ATOM 55564 H1 TIP3 10433 32.006 -5.292 -51.078 1.00 0.00 TIP3 H +ATOM 55565 H2 TIP3 10433 32.625 -4.168 -50.361 1.00 0.00 TIP3 H +ATOM 55566 OH2 TIP3 10434 38.393 -12.194 -55.477 1.00 0.00 TIP3 O +ATOM 55567 H1 TIP3 10434 38.541 -12.949 -54.859 1.00 0.00 TIP3 H +ATOM 55568 H2 TIP3 10434 39.266 -11.779 -55.358 1.00 0.00 TIP3 H +ATOM 55569 OH2 TIP3 10435 38.997 -8.125 -56.911 1.00 0.00 TIP3 O +ATOM 55570 H1 TIP3 10435 38.956 -8.981 -57.395 1.00 0.00 TIP3 H +ATOM 55571 H2 TIP3 10435 39.951 -7.942 -56.924 1.00 0.00 TIP3 H +ATOM 55572 OH2 TIP3 10436 35.919 -14.328 -61.552 1.00 0.00 TIP3 O +ATOM 55573 H1 TIP3 10436 35.567 -13.417 -61.589 1.00 0.00 TIP3 H +ATOM 55574 H2 TIP3 10436 35.375 -14.810 -62.161 1.00 0.00 TIP3 H +ATOM 55575 OH2 TIP3 10437 36.731 -12.059 -59.359 1.00 0.00 TIP3 O +ATOM 55576 H1 TIP3 10437 37.033 -12.891 -58.938 1.00 0.00 TIP3 H +ATOM 55577 H2 TIP3 10437 37.434 -11.947 -60.022 1.00 0.00 TIP3 H +ATOM 55578 OH2 TIP3 10438 37.331 -14.568 -58.316 1.00 0.00 TIP3 O +ATOM 55579 H1 TIP3 10438 38.047 -15.053 -57.864 1.00 0.00 TIP3 H +ATOM 55580 H2 TIP3 10438 37.518 -14.869 -59.227 1.00 0.00 TIP3 H +ATOM 55581 OH2 TIP3 10439 39.610 -17.882 -55.001 1.00 0.00 TIP3 O +ATOM 55582 H1 TIP3 10439 39.302 -17.498 -55.848 1.00 0.00 TIP3 H +ATOM 55583 H2 TIP3 10439 38.877 -17.692 -54.391 1.00 0.00 TIP3 H +ATOM 55584 OH2 TIP3 10440 39.052 -16.529 -57.173 1.00 0.00 TIP3 O +ATOM 55585 H1 TIP3 10440 39.520 -15.804 -56.675 1.00 0.00 TIP3 H +ATOM 55586 H2 TIP3 10440 39.692 -16.723 -57.889 1.00 0.00 TIP3 H +ATOM 55587 OH2 TIP3 10441 36.674 -8.848 -63.164 1.00 0.00 TIP3 O +ATOM 55588 H1 TIP3 10441 36.461 -8.471 -64.036 1.00 0.00 TIP3 H +ATOM 55589 H2 TIP3 10441 36.789 -8.030 -62.642 1.00 0.00 TIP3 H +ATOM 55590 OH2 TIP3 10442 38.752 -11.830 -52.795 1.00 0.00 TIP3 O +ATOM 55591 H1 TIP3 10442 39.088 -11.176 -52.150 1.00 0.00 TIP3 H +ATOM 55592 H2 TIP3 10442 37.848 -11.553 -52.931 1.00 0.00 TIP3 H +ATOM 55593 OH2 TIP3 10443 39.850 -11.791 -62.557 1.00 0.00 TIP3 O +ATOM 55594 H1 TIP3 10443 39.533 -11.169 -63.225 1.00 0.00 TIP3 H +ATOM 55595 H2 TIP3 10443 39.408 -12.618 -62.793 1.00 0.00 TIP3 H +ATOM 55596 OH2 TIP3 10444 35.923 -9.670 -53.685 1.00 0.00 TIP3 O +ATOM 55597 H1 TIP3 10444 35.556 -9.755 -54.576 1.00 0.00 TIP3 H +ATOM 55598 H2 TIP3 10444 36.128 -10.604 -53.476 1.00 0.00 TIP3 H +ATOM 55599 OH2 TIP3 10445 35.816 -6.918 -56.900 1.00 0.00 TIP3 O +ATOM 55600 H1 TIP3 10445 36.774 -7.052 -56.912 1.00 0.00 TIP3 H +ATOM 55601 H2 TIP3 10445 35.730 -6.089 -56.422 1.00 0.00 TIP3 H +ATOM 55602 OH2 TIP3 10446 38.868 -4.309 -60.633 1.00 0.00 TIP3 O +ATOM 55603 H1 TIP3 10446 39.012 -4.635 -59.728 1.00 0.00 TIP3 H +ATOM 55604 H2 TIP3 10446 37.977 -4.635 -60.827 1.00 0.00 TIP3 H +ATOM 55605 OH2 TIP3 10447 38.082 -8.271 -52.708 1.00 0.00 TIP3 O +ATOM 55606 H1 TIP3 10447 38.566 -8.665 -51.950 1.00 0.00 TIP3 H +ATOM 55607 H2 TIP3 10447 37.403 -8.893 -52.973 1.00 0.00 TIP3 H +ATOM 55608 OH2 TIP3 10448 38.605 -14.614 -53.881 1.00 0.00 TIP3 O +ATOM 55609 H1 TIP3 10448 38.748 -14.162 -53.040 1.00 0.00 TIP3 H +ATOM 55610 H2 TIP3 10448 38.346 -15.515 -53.652 1.00 0.00 TIP3 H +ATOM 55611 OH2 TIP3 10449 35.386 -17.475 -59.934 1.00 0.00 TIP3 O +ATOM 55612 H1 TIP3 10449 35.991 -17.578 -59.154 1.00 0.00 TIP3 H +ATOM 55613 H2 TIP3 10449 35.874 -17.902 -60.657 1.00 0.00 TIP3 H +ATOM 55614 OH2 TIP3 10450 36.638 -16.925 -64.517 1.00 0.00 TIP3 O +ATOM 55615 H1 TIP3 10450 37.231 -16.339 -65.045 1.00 0.00 TIP3 H +ATOM 55616 H2 TIP3 10450 36.120 -16.183 -64.170 1.00 0.00 TIP3 H +ATOM 55617 OH2 TIP3 10451 38.300 -15.633 -60.783 1.00 0.00 TIP3 O +ATOM 55618 H1 TIP3 10451 37.469 -15.501 -61.247 1.00 0.00 TIP3 H +ATOM 55619 H2 TIP3 10451 38.633 -16.495 -61.074 1.00 0.00 TIP3 H +ATOM 55620 OH2 TIP3 10452 38.873 -9.847 -50.595 1.00 0.00 TIP3 O +ATOM 55621 H1 TIP3 10452 39.525 -9.538 -49.974 1.00 0.00 TIP3 H +ATOM 55622 H2 TIP3 10452 38.069 -9.729 -50.048 1.00 0.00 TIP3 H +ATOM 55623 OH2 TIP3 10453 -40.758 -18.528 -61.293 1.00 0.00 TIP3 O +ATOM 55624 H1 TIP3 10453 -40.797 -19.504 -61.247 1.00 0.00 TIP3 H +ATOM 55625 H2 TIP3 10453 -39.861 -18.426 -61.656 1.00 0.00 TIP3 H +ATOM 55626 OH2 TIP3 10454 38.955 -10.464 -58.150 1.00 0.00 TIP3 O +ATOM 55627 H1 TIP3 10454 39.819 -10.485 -58.596 1.00 0.00 TIP3 H +ATOM 55628 H2 TIP3 10454 39.139 -11.171 -57.477 1.00 0.00 TIP3 H +ATOM 55629 OH2 TIP3 10455 36.093 -12.081 -52.553 1.00 0.00 TIP3 O +ATOM 55630 H1 TIP3 10455 36.385 -12.586 -51.775 1.00 0.00 TIP3 H +ATOM 55631 H2 TIP3 10455 35.549 -12.721 -53.038 1.00 0.00 TIP3 H +ATOM 55632 OH2 TIP3 10456 37.332 -12.155 -65.992 1.00 0.00 TIP3 O +ATOM 55633 H1 TIP3 10456 37.957 -11.612 -65.482 1.00 0.00 TIP3 H +ATOM 55634 H2 TIP3 10456 36.476 -11.940 -65.592 1.00 0.00 TIP3 H +ATOM 55635 OH2 TIP3 10457 37.828 -17.304 -52.970 1.00 0.00 TIP3 O +ATOM 55636 H1 TIP3 10457 36.928 -17.043 -53.239 1.00 0.00 TIP3 H +ATOM 55637 H2 TIP3 10457 37.708 -18.227 -52.697 1.00 0.00 TIP3 H +ATOM 55638 OH2 TIP3 10458 37.518 -5.594 -54.629 1.00 0.00 TIP3 O +ATOM 55639 H1 TIP3 10458 37.732 -6.539 -54.525 1.00 0.00 TIP3 H +ATOM 55640 H2 TIP3 10458 37.838 -5.265 -53.771 1.00 0.00 TIP3 H +ATOM 55641 OH2 TIP3 10459 38.793 -10.245 -64.481 1.00 0.00 TIP3 O +ATOM 55642 H1 TIP3 10459 38.075 -9.905 -63.907 1.00 0.00 TIP3 H +ATOM 55643 H2 TIP3 10459 39.259 -9.426 -64.688 1.00 0.00 TIP3 H +ATOM 55644 OH2 TIP3 10460 39.122 -7.578 -65.538 1.00 0.00 TIP3 O +ATOM 55645 H1 TIP3 10460 39.820 -7.010 -65.192 1.00 0.00 TIP3 H +ATOM 55646 H2 TIP3 10460 39.693 -8.029 -66.192 1.00 0.00 TIP3 H +ATOM 55647 OH2 TIP3 10461 37.447 -14.942 66.195 1.00 0.00 TIP3 O +ATOM 55648 H1 TIP3 10461 37.674 -14.001 66.047 1.00 0.00 TIP3 H +ATOM 55649 H2 TIP3 10461 36.786 -15.050 65.499 1.00 0.00 TIP3 H +ATOM 55650 OH2 TIP3 10462 38.491 -20.037 -57.692 1.00 0.00 TIP3 O +ATOM 55651 H1 TIP3 10462 38.262 -20.126 -58.640 1.00 0.00 TIP3 H +ATOM 55652 H2 TIP3 10462 38.191 -20.911 -57.345 1.00 0.00 TIP3 H +ATOM 55653 OH2 TIP3 10463 37.306 -6.381 -61.582 1.00 0.00 TIP3 O +ATOM 55654 H1 TIP3 10463 36.503 -5.850 -61.636 1.00 0.00 TIP3 H +ATOM 55655 H2 TIP3 10463 37.862 -5.925 -62.231 1.00 0.00 TIP3 H +ATOM 55656 OH2 TIP3 10464 36.515 -3.632 -50.243 1.00 0.00 TIP3 O +ATOM 55657 H1 TIP3 10464 37.224 -3.809 -49.595 1.00 0.00 TIP3 H +ATOM 55658 H2 TIP3 10464 36.256 -4.552 -50.461 1.00 0.00 TIP3 H +ATOM 55659 OH2 TIP3 10465 36.591 -9.898 -49.258 1.00 0.00 TIP3 O +ATOM 55660 H1 TIP3 10465 36.670 -10.802 -49.601 1.00 0.00 TIP3 H +ATOM 55661 H2 TIP3 10465 35.784 -9.599 -49.714 1.00 0.00 TIP3 H +ATOM 55662 OH2 TIP3 10466 37.392 -12.705 -49.865 1.00 0.00 TIP3 O +ATOM 55663 H1 TIP3 10466 37.931 -13.495 -49.940 1.00 0.00 TIP3 H +ATOM 55664 H2 TIP3 10466 37.275 -12.566 -48.910 1.00 0.00 TIP3 H +ATOM 55665 OH2 TIP3 10467 38.228 -17.156 -49.693 1.00 0.00 TIP3 O +ATOM 55666 H1 TIP3 10467 38.478 -17.852 -50.344 1.00 0.00 TIP3 H +ATOM 55667 H2 TIP3 10467 38.361 -17.618 -48.845 1.00 0.00 TIP3 H +ATOM 55668 OH2 TIP3 10468 36.522 -8.028 66.236 1.00 0.00 TIP3 O +ATOM 55669 H1 TIP3 10468 37.487 -7.864 66.366 1.00 0.00 TIP3 H +ATOM 55670 H2 TIP3 10468 36.574 -8.519 65.404 1.00 0.00 TIP3 H +ATOM 55671 OH2 TIP3 10469 35.318 -2.648 -61.085 1.00 0.00 TIP3 O +ATOM 55672 H1 TIP3 10469 34.611 -3.162 -61.536 1.00 0.00 TIP3 H +ATOM 55673 H2 TIP3 10469 35.623 -3.277 -60.401 1.00 0.00 TIP3 H +ATOM 55674 OH2 TIP3 10470 36.105 -4.478 -59.199 1.00 0.00 TIP3 O +ATOM 55675 H1 TIP3 10470 35.847 -5.391 -59.020 1.00 0.00 TIP3 H +ATOM 55676 H2 TIP3 10470 36.452 -4.185 -58.337 1.00 0.00 TIP3 H +ATOM 55677 OH2 TIP3 10471 36.221 -11.368 -56.744 1.00 0.00 TIP3 O +ATOM 55678 H1 TIP3 10471 36.421 -11.514 -57.697 1.00 0.00 TIP3 H +ATOM 55679 H2 TIP3 10471 37.098 -11.597 -56.356 1.00 0.00 TIP3 H +ATOM 55680 OH2 TIP3 10472 35.769 -16.163 -50.735 1.00 0.00 TIP3 O +ATOM 55681 H1 TIP3 10472 36.713 -16.384 -50.600 1.00 0.00 TIP3 H +ATOM 55682 H2 TIP3 10472 35.314 -17.001 -50.523 1.00 0.00 TIP3 H +ATOM 55683 OH2 TIP3 10473 36.892 -17.826 -57.722 1.00 0.00 TIP3 O +ATOM 55684 H1 TIP3 10473 37.389 -18.646 -57.516 1.00 0.00 TIP3 H +ATOM 55685 H2 TIP3 10473 37.563 -17.185 -57.408 1.00 0.00 TIP3 H +ATOM 55686 OH2 TIP3 10474 35.303 -14.820 -56.692 1.00 0.00 TIP3 O +ATOM 55687 H1 TIP3 10474 35.904 -15.069 -57.428 1.00 0.00 TIP3 H +ATOM 55688 H2 TIP3 10474 35.778 -14.018 -56.419 1.00 0.00 TIP3 H +ATOM 55689 OH2 TIP3 10475 35.668 -18.525 -62.593 1.00 0.00 TIP3 O +ATOM 55690 H1 TIP3 10475 34.727 -18.416 -62.773 1.00 0.00 TIP3 H +ATOM 55691 H2 TIP3 10475 36.136 -18.097 -63.331 1.00 0.00 TIP3 H +ATOM 55692 OH2 TIP3 10476 35.691 -19.738 -54.091 1.00 0.00 TIP3 O +ATOM 55693 H1 TIP3 10476 34.916 -20.148 -53.699 1.00 0.00 TIP3 H +ATOM 55694 H2 TIP3 10476 35.259 -19.364 -54.890 1.00 0.00 TIP3 H +ATOM 55695 OH2 TIP3 10477 37.778 -6.971 -49.943 1.00 0.00 TIP3 O +ATOM 55696 H1 TIP3 10477 37.191 -6.600 -50.624 1.00 0.00 TIP3 H +ATOM 55697 H2 TIP3 10477 37.359 -6.763 -49.120 1.00 0.00 TIP3 H +ATOM 55698 OH2 TIP3 10478 38.196 -2.393 -53.862 1.00 0.00 TIP3 O +ATOM 55699 H1 TIP3 10478 37.397 -2.014 -54.261 1.00 0.00 TIP3 H +ATOM 55700 H2 TIP3 10478 37.891 -2.764 -53.025 1.00 0.00 TIP3 H +ATOM 55701 OH2 TIP3 10479 37.434 -3.743 -56.854 1.00 0.00 TIP3 O +ATOM 55702 H1 TIP3 10479 37.454 -4.231 -56.000 1.00 0.00 TIP3 H +ATOM 55703 H2 TIP3 10479 38.250 -4.133 -57.247 1.00 0.00 TIP3 H +ATOM 55704 OH2 TIP3 10480 39.271 -5.196 -58.013 1.00 0.00 TIP3 O +ATOM 55705 H1 TIP3 10480 39.354 -6.164 -57.946 1.00 0.00 TIP3 H +ATOM 55706 H2 TIP3 10480 40.166 -5.008 -57.665 1.00 0.00 TIP3 H +ATOM 55707 OH2 TIP3 10481 37.922 -20.464 -60.250 1.00 0.00 TIP3 O +ATOM 55708 H1 TIP3 10481 37.238 -20.613 -60.929 1.00 0.00 TIP3 H +ATOM 55709 H2 TIP3 10481 38.588 -21.138 -60.433 1.00 0.00 TIP3 H +ATOM 55710 OH2 TIP3 10482 36.790 -20.547 -64.805 1.00 0.00 TIP3 O +ATOM 55711 H1 TIP3 10482 37.458 -19.911 -65.170 1.00 0.00 TIP3 H +ATOM 55712 H2 TIP3 10482 36.374 -20.017 -64.105 1.00 0.00 TIP3 H +ATOM 55713 OH2 TIP3 10483 36.812 -4.641 -63.650 1.00 0.00 TIP3 O +ATOM 55714 H1 TIP3 10483 36.136 -4.652 -64.355 1.00 0.00 TIP3 H +ATOM 55715 H2 TIP3 10483 36.869 -3.683 -63.534 1.00 0.00 TIP3 H +ATOM 55716 OH2 TIP3 10484 38.669 -18.936 66.375 1.00 0.00 TIP3 O +ATOM 55717 H1 TIP3 10484 39.135 -19.089 65.537 1.00 0.00 TIP3 H +ATOM 55718 H2 TIP3 10484 39.279 -18.263 66.716 1.00 0.00 TIP3 H +ATOM 55719 OH2 TIP3 10485 38.117 -19.759 -50.771 1.00 0.00 TIP3 O +ATOM 55720 H1 TIP3 10485 37.749 -20.631 -50.547 1.00 0.00 TIP3 H +ATOM 55721 H2 TIP3 10485 39.069 -19.940 -50.727 1.00 0.00 TIP3 H +ATOM 55722 OH2 TIP3 10486 38.457 -3.719 66.132 1.00 0.00 TIP3 O +ATOM 55723 H1 TIP3 10486 38.255 -3.201 66.932 1.00 0.00 TIP3 H +ATOM 55724 H2 TIP3 10486 39.408 -3.777 66.125 1.00 0.00 TIP3 H +ATOM 55725 OH2 TIP3 10487 -28.159 7.672 -60.610 1.00 0.00 TIP3 O +ATOM 55726 H1 TIP3 10487 -28.224 8.652 -60.593 1.00 0.00 TIP3 H +ATOM 55727 H2 TIP3 10487 -28.932 7.430 -61.143 1.00 0.00 TIP3 H +ATOM 55728 OH2 TIP3 10488 -29.325 6.875 -57.073 1.00 0.00 TIP3 O +ATOM 55729 H1 TIP3 10488 -29.339 6.260 -56.322 1.00 0.00 TIP3 H +ATOM 55730 H2 TIP3 10488 -29.737 6.354 -57.787 1.00 0.00 TIP3 H +ATOM 55731 OH2 TIP3 10489 -36.894 6.527 -55.586 1.00 0.00 TIP3 O +ATOM 55732 H1 TIP3 10489 -36.922 5.897 -54.843 1.00 0.00 TIP3 H +ATOM 55733 H2 TIP3 10489 -36.257 7.175 -55.249 1.00 0.00 TIP3 H +ATOM 55734 OH2 TIP3 10490 -25.630 9.853 -58.725 1.00 0.00 TIP3 O +ATOM 55735 H1 TIP3 10490 -26.118 9.126 -58.321 1.00 0.00 TIP3 H +ATOM 55736 H2 TIP3 10490 -25.689 10.547 -58.049 1.00 0.00 TIP3 H +ATOM 55737 OH2 TIP3 10491 -36.092 10.986 -56.969 1.00 0.00 TIP3 O +ATOM 55738 H1 TIP3 10491 -36.375 10.147 -57.368 1.00 0.00 TIP3 H +ATOM 55739 H2 TIP3 10491 -35.124 10.846 -56.994 1.00 0.00 TIP3 H +ATOM 55740 OH2 TIP3 10492 -39.320 4.523 -61.651 1.00 0.00 TIP3 O +ATOM 55741 H1 TIP3 10492 -39.690 5.426 -61.588 1.00 0.00 TIP3 H +ATOM 55742 H2 TIP3 10492 -40.080 4.012 -61.940 1.00 0.00 TIP3 H +ATOM 55743 OH2 TIP3 10493 -38.651 6.816 -59.273 1.00 0.00 TIP3 O +ATOM 55744 H1 TIP3 10493 -38.393 5.936 -58.947 1.00 0.00 TIP3 H +ATOM 55745 H2 TIP3 10493 -38.087 6.955 -60.040 1.00 0.00 TIP3 H +ATOM 55746 OH2 TIP3 10494 -28.519 14.995 -58.535 1.00 0.00 TIP3 O +ATOM 55747 H1 TIP3 10494 -27.854 14.319 -58.809 1.00 0.00 TIP3 H +ATOM 55748 H2 TIP3 10494 -28.809 14.639 -57.691 1.00 0.00 TIP3 H +ATOM 55749 OH2 TIP3 10495 -30.949 9.305 -56.545 1.00 0.00 TIP3 O +ATOM 55750 H1 TIP3 10495 -30.646 8.690 -57.226 1.00 0.00 TIP3 H +ATOM 55751 H2 TIP3 10495 -30.117 9.475 -56.075 1.00 0.00 TIP3 H +ATOM 55752 OH2 TIP3 10496 -22.393 0.974 -55.904 1.00 0.00 TIP3 O +ATOM 55753 H1 TIP3 10496 -22.202 1.540 -55.122 1.00 0.00 TIP3 H +ATOM 55754 H2 TIP3 10496 -21.782 1.361 -56.555 1.00 0.00 TIP3 H +ATOM 55755 OH2 TIP3 10497 -27.797 3.767 -56.241 1.00 0.00 TIP3 O +ATOM 55756 H1 TIP3 10497 -27.608 2.813 -56.221 1.00 0.00 TIP3 H +ATOM 55757 H2 TIP3 10497 -27.898 3.895 -57.202 1.00 0.00 TIP3 H +ATOM 55758 OH2 TIP3 10498 -34.723 1.860 -59.078 1.00 0.00 TIP3 O +ATOM 55759 H1 TIP3 10498 -34.572 2.680 -59.585 1.00 0.00 TIP3 H +ATOM 55760 H2 TIP3 10498 -35.070 1.276 -59.784 1.00 0.00 TIP3 H +ATOM 55761 OH2 TIP3 10499 -26.955 1.930 -60.673 1.00 0.00 TIP3 O +ATOM 55762 H1 TIP3 10499 -26.322 1.609 -59.994 1.00 0.00 TIP3 H +ATOM 55763 H2 TIP3 10499 -26.382 2.534 -61.169 1.00 0.00 TIP3 H +ATOM 55764 OH2 TIP3 10500 -37.944 4.326 -58.377 1.00 0.00 TIP3 O +ATOM 55765 H1 TIP3 10500 -37.390 3.712 -57.876 1.00 0.00 TIP3 H +ATOM 55766 H2 TIP3 10500 -37.908 3.913 -59.252 1.00 0.00 TIP3 H +ATOM 55767 OH2 TIP3 10501 -32.940 5.839 -58.977 1.00 0.00 TIP3 O +ATOM 55768 H1 TIP3 10501 -32.239 5.272 -58.616 1.00 0.00 TIP3 H +ATOM 55769 H2 TIP3 10501 -33.413 5.193 -59.539 1.00 0.00 TIP3 H +ATOM 55770 OH2 TIP3 10502 -21.939 2.333 -53.569 1.00 0.00 TIP3 O +ATOM 55771 H1 TIP3 10502 -22.498 3.126 -53.733 1.00 0.00 TIP3 H +ATOM 55772 H2 TIP3 10502 -21.895 2.339 -52.605 1.00 0.00 TIP3 H +ATOM 55773 OH2 TIP3 10503 -35.762 0.768 -55.030 1.00 0.00 TIP3 O +ATOM 55774 H1 TIP3 10503 -36.045 1.349 -55.767 1.00 0.00 TIP3 H +ATOM 55775 H2 TIP3 10503 -36.430 0.992 -54.344 1.00 0.00 TIP3 H +ATOM 55776 OH2 TIP3 10504 -28.521 10.230 -61.436 1.00 0.00 TIP3 O +ATOM 55777 H1 TIP3 10504 -28.755 9.962 -62.341 1.00 0.00 TIP3 H +ATOM 55778 H2 TIP3 10504 -28.782 11.173 -61.419 1.00 0.00 TIP3 H +ATOM 55779 OH2 TIP3 10505 -33.254 8.420 -54.868 1.00 0.00 TIP3 O +ATOM 55780 H1 TIP3 10505 -33.961 9.010 -54.521 1.00 0.00 TIP3 H +ATOM 55781 H2 TIP3 10505 -32.591 9.060 -55.179 1.00 0.00 TIP3 H +ATOM 55782 OH2 TIP3 10506 -25.109 1.299 -58.697 1.00 0.00 TIP3 O +ATOM 55783 H1 TIP3 10506 -25.355 0.532 -58.172 1.00 0.00 TIP3 H +ATOM 55784 H2 TIP3 10506 -24.432 1.716 -58.137 1.00 0.00 TIP3 H +ATOM 55785 OH2 TIP3 10507 -36.180 2.582 -56.960 1.00 0.00 TIP3 O +ATOM 55786 H1 TIP3 10507 -35.596 3.305 -56.647 1.00 0.00 TIP3 H +ATOM 55787 H2 TIP3 10507 -35.667 2.227 -57.731 1.00 0.00 TIP3 H +ATOM 55788 OH2 TIP3 10508 -34.817 10.407 -54.000 1.00 0.00 TIP3 O +ATOM 55789 H1 TIP3 10508 -34.862 11.326 -54.335 1.00 0.00 TIP3 H +ATOM 55790 H2 TIP3 10508 -35.684 10.319 -53.533 1.00 0.00 TIP3 H +ATOM 55791 OH2 TIP3 10509 -38.631 9.978 -63.249 1.00 0.00 TIP3 O +ATOM 55792 H1 TIP3 10509 -39.090 10.358 -63.998 1.00 0.00 TIP3 H +ATOM 55793 H2 TIP3 10509 -38.621 10.711 -62.600 1.00 0.00 TIP3 H +ATOM 55794 OH2 TIP3 10510 -25.149 11.746 -56.405 1.00 0.00 TIP3 O +ATOM 55795 H1 TIP3 10510 -26.134 11.743 -56.280 1.00 0.00 TIP3 H +ATOM 55796 H2 TIP3 10510 -25.066 12.653 -56.748 1.00 0.00 TIP3 H +ATOM 55797 OH2 TIP3 10511 -24.805 -0.035 -55.034 1.00 0.00 TIP3 O +ATOM 55798 H1 TIP3 10511 -25.519 0.608 -55.155 1.00 0.00 TIP3 H +ATOM 55799 H2 TIP3 10511 -24.072 0.378 -55.538 1.00 0.00 TIP3 H +ATOM 55800 OH2 TIP3 10512 -31.876 -1.892 -57.573 1.00 0.00 TIP3 O +ATOM 55801 H1 TIP3 10512 -32.043 -2.851 -57.655 1.00 0.00 TIP3 H +ATOM 55802 H2 TIP3 10512 -32.745 -1.580 -57.237 1.00 0.00 TIP3 H +ATOM 55803 OH2 TIP3 10513 -26.806 13.460 -59.794 1.00 0.00 TIP3 O +ATOM 55804 H1 TIP3 10513 -26.467 12.744 -60.372 1.00 0.00 TIP3 H +ATOM 55805 H2 TIP3 10513 -26.364 14.246 -60.186 1.00 0.00 TIP3 H +ATOM 55806 OH2 TIP3 10514 -25.625 11.392 -61.290 1.00 0.00 TIP3 O +ATOM 55807 H1 TIP3 10514 -25.930 10.720 -61.921 1.00 0.00 TIP3 H +ATOM 55808 H2 TIP3 10514 -25.620 10.889 -60.459 1.00 0.00 TIP3 H +ATOM 55809 OH2 TIP3 10515 -24.051 9.902 -52.750 1.00 0.00 TIP3 O +ATOM 55810 H1 TIP3 10515 -23.907 9.285 -53.503 1.00 0.00 TIP3 H +ATOM 55811 H2 TIP3 10515 -23.910 10.782 -53.141 1.00 0.00 TIP3 H +ATOM 55812 OH2 TIP3 10516 -29.561 6.880 -63.069 1.00 0.00 TIP3 O +ATOM 55813 H1 TIP3 10516 -30.241 7.487 -63.421 1.00 0.00 TIP3 H +ATOM 55814 H2 TIP3 10516 -28.830 6.978 -63.702 1.00 0.00 TIP3 H +ATOM 55815 OH2 TIP3 10517 -29.447 5.375 -65.999 1.00 0.00 TIP3 O +ATOM 55816 H1 TIP3 10517 -28.733 5.430 -65.343 1.00 0.00 TIP3 H +ATOM 55817 H2 TIP3 10517 -29.149 4.704 -66.623 1.00 0.00 TIP3 H +ATOM 55818 OH2 TIP3 10518 -22.137 6.319 -54.793 1.00 0.00 TIP3 O +ATOM 55819 H1 TIP3 10518 -22.794 7.036 -54.741 1.00 0.00 TIP3 H +ATOM 55820 H2 TIP3 10518 -21.634 6.591 -55.583 1.00 0.00 TIP3 H +ATOM 55821 OH2 TIP3 10519 -26.062 7.063 -62.106 1.00 0.00 TIP3 O +ATOM 55822 H1 TIP3 10519 -26.816 7.330 -61.521 1.00 0.00 TIP3 H +ATOM 55823 H2 TIP3 10519 -25.573 6.433 -61.544 1.00 0.00 TIP3 H +ATOM 55824 OH2 TIP3 10520 -26.134 5.282 -52.985 1.00 0.00 TIP3 O +ATOM 55825 H1 TIP3 10520 -26.162 6.114 -52.491 1.00 0.00 TIP3 H +ATOM 55826 H2 TIP3 10520 -26.766 5.532 -53.689 1.00 0.00 TIP3 H +ATOM 55827 OH2 TIP3 10521 -34.472 7.751 -60.201 1.00 0.00 TIP3 O +ATOM 55828 H1 TIP3 10521 -34.824 7.364 -61.036 1.00 0.00 TIP3 H +ATOM 55829 H2 TIP3 10521 -33.844 7.068 -59.874 1.00 0.00 TIP3 H +ATOM 55830 OH2 TIP3 10522 -33.215 10.776 -57.260 1.00 0.00 TIP3 O +ATOM 55831 H1 TIP3 10522 -33.152 10.786 -58.230 1.00 0.00 TIP3 H +ATOM 55832 H2 TIP3 10522 -32.278 10.706 -57.025 1.00 0.00 TIP3 H +ATOM 55833 OH2 TIP3 10523 -34.162 6.475 -56.523 1.00 0.00 TIP3 O +ATOM 55834 H1 TIP3 10523 -33.653 6.573 -57.351 1.00 0.00 TIP3 H +ATOM 55835 H2 TIP3 10523 -33.764 7.179 -55.964 1.00 0.00 TIP3 H +ATOM 55836 OH2 TIP3 10524 -27.664 12.083 -55.793 1.00 0.00 TIP3 O +ATOM 55837 H1 TIP3 10524 -28.021 12.724 -55.161 1.00 0.00 TIP3 H +ATOM 55838 H2 TIP3 10524 -27.990 11.239 -55.402 1.00 0.00 TIP3 H +ATOM 55839 OH2 TIP3 10525 -33.151 11.000 -51.897 1.00 0.00 TIP3 O +ATOM 55840 H1 TIP3 10525 -33.626 11.649 -51.327 1.00 0.00 TIP3 H +ATOM 55841 H2 TIP3 10525 -33.849 10.749 -52.547 1.00 0.00 TIP3 H +ATOM 55842 OH2 TIP3 10526 -27.201 6.325 -64.468 1.00 0.00 TIP3 O +ATOM 55843 H1 TIP3 10526 -26.668 6.488 -63.654 1.00 0.00 TIP3 H +ATOM 55844 H2 TIP3 10526 -26.749 6.864 -65.152 1.00 0.00 TIP3 H +ATOM 55845 OH2 TIP3 10527 -36.255 7.223 -52.829 1.00 0.00 TIP3 O +ATOM 55846 H1 TIP3 10527 -36.153 7.741 -52.015 1.00 0.00 TIP3 H +ATOM 55847 H2 TIP3 10527 -37.229 7.115 -52.849 1.00 0.00 TIP3 H +ATOM 55848 OH2 TIP3 10528 -29.386 13.046 -61.056 1.00 0.00 TIP3 O +ATOM 55849 H1 TIP3 10528 -29.126 13.324 -60.166 1.00 0.00 TIP3 H +ATOM 55850 H2 TIP3 10528 -30.069 13.704 -61.262 1.00 0.00 TIP3 H +ATOM 55851 OH2 TIP3 10529 -34.951 12.901 -51.133 1.00 0.00 TIP3 O +ATOM 55852 H1 TIP3 10529 -35.035 12.889 -52.106 1.00 0.00 TIP3 H +ATOM 55853 H2 TIP3 10529 -35.874 12.811 -50.826 1.00 0.00 TIP3 H +ATOM 55854 OH2 TIP3 10530 -23.476 -1.954 -64.581 1.00 0.00 TIP3 O +ATOM 55855 H1 TIP3 10530 -24.427 -1.836 -64.361 1.00 0.00 TIP3 H +ATOM 55856 H2 TIP3 10530 -23.252 -1.121 -65.036 1.00 0.00 TIP3 H +ATOM 55857 OH2 TIP3 10531 -35.469 6.798 -62.589 1.00 0.00 TIP3 O +ATOM 55858 H1 TIP3 10531 -35.815 7.557 -63.094 1.00 0.00 TIP3 H +ATOM 55859 H2 TIP3 10531 -36.100 6.109 -62.822 1.00 0.00 TIP3 H +ATOM 55860 OH2 TIP3 10532 -22.380 12.363 65.994 1.00 0.00 TIP3 O +ATOM 55861 H1 TIP3 10532 -22.209 13.288 66.236 1.00 0.00 TIP3 H +ATOM 55862 H2 TIP3 10532 -21.479 11.991 66.039 1.00 0.00 TIP3 H +ATOM 55863 OH2 TIP3 10533 -39.223 9.237 -53.711 1.00 0.00 TIP3 O +ATOM 55864 H1 TIP3 10533 -39.804 9.287 -54.489 1.00 0.00 TIP3 H +ATOM 55865 H2 TIP3 10533 -39.347 8.302 -53.501 1.00 0.00 TIP3 H +ATOM 55866 OH2 TIP3 10534 -38.950 12.400 -57.102 1.00 0.00 TIP3 O +ATOM 55867 H1 TIP3 10534 -38.401 11.673 -56.782 1.00 0.00 TIP3 H +ATOM 55868 H2 TIP3 10534 -39.563 12.551 -56.358 1.00 0.00 TIP3 H +ATOM 55869 OH2 TIP3 10535 -21.441 12.640 -51.273 1.00 0.00 TIP3 O +ATOM 55870 H1 TIP3 10535 -21.528 11.681 -51.196 1.00 0.00 TIP3 H +ATOM 55871 H2 TIP3 10535 -22.279 12.907 -50.832 1.00 0.00 TIP3 H +ATOM 55872 OH2 TIP3 10536 -30.418 12.164 -52.310 1.00 0.00 TIP3 O +ATOM 55873 H1 TIP3 10536 -30.407 13.019 -51.818 1.00 0.00 TIP3 H +ATOM 55874 H2 TIP3 10536 -31.329 11.855 -52.131 1.00 0.00 TIP3 H +ATOM 55875 OH2 TIP3 10537 -29.993 15.924 -62.623 1.00 0.00 TIP3 O +ATOM 55876 H1 TIP3 10537 -30.063 15.938 -63.592 1.00 0.00 TIP3 H +ATOM 55877 H2 TIP3 10537 -29.961 16.873 -62.375 1.00 0.00 TIP3 H +ATOM 55878 OH2 TIP3 10538 -36.440 14.836 -60.712 1.00 0.00 TIP3 O +ATOM 55879 H1 TIP3 10538 -36.152 14.430 -59.861 1.00 0.00 TIP3 H +ATOM 55880 H2 TIP3 10538 -37.232 14.289 -60.852 1.00 0.00 TIP3 H +ATOM 55881 OH2 TIP3 10539 -27.067 15.173 -65.609 1.00 0.00 TIP3 O +ATOM 55882 H1 TIP3 10539 -26.531 14.455 -66.028 1.00 0.00 TIP3 H +ATOM 55883 H2 TIP3 10539 -26.940 14.940 -64.674 1.00 0.00 TIP3 H +ATOM 55884 OH2 TIP3 10540 -27.299 15.045 -62.792 1.00 0.00 TIP3 O +ATOM 55885 H1 TIP3 10540 -28.255 15.141 -62.603 1.00 0.00 TIP3 H +ATOM 55886 H2 TIP3 10540 -27.065 14.309 -62.211 1.00 0.00 TIP3 H +ATOM 55887 OH2 TIP3 10541 -24.301 4.106 -50.760 1.00 0.00 TIP3 O +ATOM 55888 H1 TIP3 10541 -24.783 4.547 -51.482 1.00 0.00 TIP3 H +ATOM 55889 H2 TIP3 10541 -24.317 3.183 -51.056 1.00 0.00 TIP3 H +ATOM 55890 OH2 TIP3 10542 -37.096 10.606 -52.673 1.00 0.00 TIP3 O +ATOM 55891 H1 TIP3 10542 -36.941 10.137 -51.819 1.00 0.00 TIP3 H +ATOM 55892 H2 TIP3 10542 -37.944 10.190 -52.965 1.00 0.00 TIP3 H +ATOM 55893 OH2 TIP3 10543 -34.428 -0.964 -56.817 1.00 0.00 TIP3 O +ATOM 55894 H1 TIP3 10543 -35.328 -1.113 -57.187 1.00 0.00 TIP3 H +ATOM 55895 H2 TIP3 10543 -34.596 -0.162 -56.293 1.00 0.00 TIP3 H +ATOM 55896 OH2 TIP3 10544 -29.780 -1.356 -53.465 1.00 0.00 TIP3 O +ATOM 55897 H1 TIP3 10544 -29.398 -1.770 -52.668 1.00 0.00 TIP3 H +ATOM 55898 H2 TIP3 10544 -30.755 -1.432 -53.313 1.00 0.00 TIP3 H +ATOM 55899 OH2 TIP3 10545 -26.526 2.536 -52.544 1.00 0.00 TIP3 O +ATOM 55900 H1 TIP3 10545 -27.100 2.287 -51.781 1.00 0.00 TIP3 H +ATOM 55901 H2 TIP3 10545 -26.718 3.468 -52.746 1.00 0.00 TIP3 H +ATOM 55902 OH2 TIP3 10546 -25.724 7.364 65.815 1.00 0.00 TIP3 O +ATOM 55903 H1 TIP3 10546 -25.805 7.248 64.859 1.00 0.00 TIP3 H +ATOM 55904 H2 TIP3 10546 -24.898 7.888 65.822 1.00 0.00 TIP3 H +ATOM 55905 OH2 TIP3 10547 -30.151 1.286 -66.008 1.00 0.00 TIP3 O +ATOM 55906 H1 TIP3 10547 -30.475 1.277 -65.091 1.00 0.00 TIP3 H +ATOM 55907 H2 TIP3 10547 -30.439 0.398 -66.247 1.00 0.00 TIP3 H +ATOM 55908 OH2 TIP3 10548 -34.317 3.969 -55.515 1.00 0.00 TIP3 O +ATOM 55909 H1 TIP3 10548 -35.048 3.979 -54.872 1.00 0.00 TIP3 H +ATOM 55910 H2 TIP3 10548 -34.386 4.884 -55.880 1.00 0.00 TIP3 H +ATOM 55911 OH2 TIP3 10549 -34.336 4.083 -60.693 1.00 0.00 TIP3 O +ATOM 55912 H1 TIP3 10549 -35.293 3.893 -60.814 1.00 0.00 TIP3 H +ATOM 55913 H2 TIP3 10549 -33.996 3.797 -61.567 1.00 0.00 TIP3 H +ATOM 55914 OH2 TIP3 10550 -28.872 4.596 -61.948 1.00 0.00 TIP3 O +ATOM 55915 H1 TIP3 10550 -29.231 5.441 -62.305 1.00 0.00 TIP3 H +ATOM 55916 H2 TIP3 10550 -28.168 4.403 -62.592 1.00 0.00 TIP3 H +ATOM 55917 OH2 TIP3 10551 -29.545 4.697 -50.580 1.00 0.00 TIP3 O +ATOM 55918 H1 TIP3 10551 -30.279 4.128 -50.226 1.00 0.00 TIP3 H +ATOM 55919 H2 TIP3 10551 -28.876 4.650 -49.889 1.00 0.00 TIP3 H +ATOM 55920 OH2 TIP3 10552 -27.802 4.100 -59.048 1.00 0.00 TIP3 O +ATOM 55921 H1 TIP3 10552 -28.120 4.677 -59.762 1.00 0.00 TIP3 H +ATOM 55922 H2 TIP3 10552 -27.742 3.258 -59.534 1.00 0.00 TIP3 H +ATOM 55923 OH2 TIP3 10553 -36.766 4.153 -53.923 1.00 0.00 TIP3 O +ATOM 55924 H1 TIP3 10553 -36.624 4.583 -53.063 1.00 0.00 TIP3 H +ATOM 55925 H2 TIP3 10553 -37.236 3.345 -53.660 1.00 0.00 TIP3 H +ATOM 55926 OH2 TIP3 10554 -33.310 1.630 65.243 1.00 0.00 TIP3 O +ATOM 55927 H1 TIP3 10554 -33.816 1.160 65.935 1.00 0.00 TIP3 H +ATOM 55928 H2 TIP3 10554 -34.038 2.029 64.753 1.00 0.00 TIP3 H +ATOM 55929 OH2 TIP3 10555 -39.657 1.902 -59.560 1.00 0.00 TIP3 O +ATOM 55930 H1 TIP3 10555 -39.193 1.304 -58.933 1.00 0.00 TIP3 H +ATOM 55931 H2 TIP3 10555 -39.968 1.260 -60.229 1.00 0.00 TIP3 H +ATOM 55932 OH2 TIP3 10556 -38.791 2.190 -64.345 1.00 0.00 TIP3 O +ATOM 55933 H1 TIP3 10556 -38.284 2.716 -65.011 1.00 0.00 TIP3 H +ATOM 55934 H2 TIP3 10556 -39.545 2.767 -64.221 1.00 0.00 TIP3 H +ATOM 55935 OH2 TIP3 10557 -28.650 5.664 -54.537 1.00 0.00 TIP3 O +ATOM 55936 H1 TIP3 10557 -28.259 4.957 -55.091 1.00 0.00 TIP3 H +ATOM 55937 H2 TIP3 10557 -29.137 5.145 -53.869 1.00 0.00 TIP3 H +ATOM 55938 OH2 TIP3 10558 -31.817 1.687 -59.679 1.00 0.00 TIP3 O +ATOM 55939 H1 TIP3 10558 -32.754 1.656 -59.403 1.00 0.00 TIP3 H +ATOM 55940 H2 TIP3 10558 -31.348 1.439 -58.866 1.00 0.00 TIP3 H +ATOM 55941 OH2 TIP3 10559 -36.958 3.178 -60.827 1.00 0.00 TIP3 O +ATOM 55942 H1 TIP3 10559 -37.851 3.398 -61.168 1.00 0.00 TIP3 H +ATOM 55943 H2 TIP3 10559 -36.801 2.318 -61.247 1.00 0.00 TIP3 H +ATOM 55944 OH2 TIP3 10560 -33.397 3.263 -63.155 1.00 0.00 TIP3 O +ATOM 55945 H1 TIP3 10560 -32.440 3.387 -63.026 1.00 0.00 TIP3 H +ATOM 55946 H2 TIP3 10560 -33.663 3.889 -63.865 1.00 0.00 TIP3 H +ATOM 55947 OH2 TIP3 10561 -27.418 0.912 -56.451 1.00 0.00 TIP3 O +ATOM 55948 H1 TIP3 10561 -28.092 0.922 -55.738 1.00 0.00 TIP3 H +ATOM 55949 H2 TIP3 10561 -27.925 0.602 -57.216 1.00 0.00 TIP3 H +ATOM 55950 OH2 TIP3 10562 -34.591 4.482 -65.340 1.00 0.00 TIP3 O +ATOM 55951 H1 TIP3 10562 -35.176 4.124 -66.028 1.00 0.00 TIP3 H +ATOM 55952 H2 TIP3 10562 -33.871 4.694 -65.959 1.00 0.00 TIP3 H +ATOM 55953 OH2 TIP3 10563 -24.229 16.526 -50.110 1.00 0.00 TIP3 O +ATOM 55954 H1 TIP3 10563 -23.982 16.911 -50.964 1.00 0.00 TIP3 H +ATOM 55955 H2 TIP3 10563 -23.516 16.872 -49.564 1.00 0.00 TIP3 H +ATOM 55956 OH2 TIP3 10564 -36.623 9.107 -50.522 1.00 0.00 TIP3 O +ATOM 55957 H1 TIP3 10564 -35.810 9.121 -49.975 1.00 0.00 TIP3 H +ATOM 55958 H2 TIP3 10564 -37.314 9.067 -49.845 1.00 0.00 TIP3 H +ATOM 55959 OH2 TIP3 10565 -30.560 4.407 -57.794 1.00 0.00 TIP3 O +ATOM 55960 H1 TIP3 10565 -29.944 3.886 -58.317 1.00 0.00 TIP3 H +ATOM 55961 H2 TIP3 10565 -30.705 3.853 -57.015 1.00 0.00 TIP3 H +ATOM 55962 OH2 TIP3 10566 -35.559 0.550 -61.373 1.00 0.00 TIP3 O +ATOM 55963 H1 TIP3 10566 -35.897 -0.363 -61.326 1.00 0.00 TIP3 H +ATOM 55964 H2 TIP3 10566 -34.745 0.429 -61.871 1.00 0.00 TIP3 H +ATOM 55965 OH2 TIP3 10567 -31.911 2.706 -55.384 1.00 0.00 TIP3 O +ATOM 55966 H1 TIP3 10567 -32.725 3.247 -55.314 1.00 0.00 TIP3 H +ATOM 55967 H2 TIP3 10567 -31.343 3.087 -54.687 1.00 0.00 TIP3 H +ATOM 55968 OH2 TIP3 10568 -31.328 8.913 -63.673 1.00 0.00 TIP3 O +ATOM 55969 H1 TIP3 10568 -32.149 8.477 -63.984 1.00 0.00 TIP3 H +ATOM 55970 H2 TIP3 10568 -31.558 9.119 -62.743 1.00 0.00 TIP3 H +ATOM 55971 OH2 TIP3 10569 -24.096 8.226 -54.870 1.00 0.00 TIP3 O +ATOM 55972 H1 TIP3 10569 -23.571 8.654 -55.570 1.00 0.00 TIP3 H +ATOM 55973 H2 TIP3 10569 -24.971 8.146 -55.306 1.00 0.00 TIP3 H +ATOM 55974 OH2 TIP3 10570 -27.484 1.729 -65.345 1.00 0.00 TIP3 O +ATOM 55975 H1 TIP3 10570 -28.396 1.914 -65.638 1.00 0.00 TIP3 H +ATOM 55976 H2 TIP3 10570 -27.143 2.604 -65.085 1.00 0.00 TIP3 H +ATOM 55977 OH2 TIP3 10571 -29.818 9.252 -52.436 1.00 0.00 TIP3 O +ATOM 55978 H1 TIP3 10571 -30.203 8.799 -51.672 1.00 0.00 TIP3 H +ATOM 55979 H2 TIP3 10571 -30.158 10.147 -52.322 1.00 0.00 TIP3 H +ATOM 55980 OH2 TIP3 10572 -26.768 3.775 -63.811 1.00 0.00 TIP3 O +ATOM 55981 H1 TIP3 10572 -25.889 3.587 -63.417 1.00 0.00 TIP3 H +ATOM 55982 H2 TIP3 10572 -26.630 4.580 -64.334 1.00 0.00 TIP3 H +ATOM 55983 OH2 TIP3 10573 -36.243 8.339 -57.851 1.00 0.00 TIP3 O +ATOM 55984 H1 TIP3 10573 -35.568 8.298 -58.549 1.00 0.00 TIP3 H +ATOM 55985 H2 TIP3 10573 -36.151 7.482 -57.395 1.00 0.00 TIP3 H +ATOM 55986 OH2 TIP3 10574 -29.217 10.392 -64.563 1.00 0.00 TIP3 O +ATOM 55987 H1 TIP3 10574 -29.573 11.257 -64.273 1.00 0.00 TIP3 H +ATOM 55988 H2 TIP3 10574 -29.965 9.784 -64.342 1.00 0.00 TIP3 H +ATOM 55989 OH2 TIP3 10575 -38.861 6.536 -52.779 1.00 0.00 TIP3 O +ATOM 55990 H1 TIP3 10575 -38.874 6.297 -51.829 1.00 0.00 TIP3 H +ATOM 55991 H2 TIP3 10575 -39.764 6.279 -53.048 1.00 0.00 TIP3 H +ATOM 55992 OH2 TIP3 10576 -31.984 5.589 -50.589 1.00 0.00 TIP3 O +ATOM 55993 H1 TIP3 10576 -32.478 6.024 -51.291 1.00 0.00 TIP3 H +ATOM 55994 H2 TIP3 10576 -31.128 6.028 -50.588 1.00 0.00 TIP3 H +ATOM 55995 OH2 TIP3 10577 -27.451 11.707 -52.504 1.00 0.00 TIP3 O +ATOM 55996 H1 TIP3 10577 -28.395 11.836 -52.705 1.00 0.00 TIP3 H +ATOM 55997 H2 TIP3 10577 -27.508 11.951 -51.553 1.00 0.00 TIP3 H +ATOM 55998 OH2 TIP3 10578 -22.059 4.078 -63.878 1.00 0.00 TIP3 O +ATOM 55999 H1 TIP3 10578 -22.317 3.502 -64.637 1.00 0.00 TIP3 H +ATOM 56000 H2 TIP3 10578 -21.743 4.844 -64.374 1.00 0.00 TIP3 H +ATOM 56001 OH2 TIP3 10579 -21.852 9.683 -51.285 1.00 0.00 TIP3 O +ATOM 56002 H1 TIP3 10579 -22.760 9.888 -51.622 1.00 0.00 TIP3 H +ATOM 56003 H2 TIP3 10579 -21.332 9.607 -52.115 1.00 0.00 TIP3 H +ATOM 56004 OH2 TIP3 10580 -23.514 12.620 -63.717 1.00 0.00 TIP3 O +ATOM 56005 H1 TIP3 10580 -23.952 11.818 -63.410 1.00 0.00 TIP3 H +ATOM 56006 H2 TIP3 10580 -23.286 12.440 -64.646 1.00 0.00 TIP3 H +ATOM 56007 OH2 TIP3 10581 -26.353 7.461 -56.573 1.00 0.00 TIP3 O +ATOM 56008 H1 TIP3 10581 -27.293 7.265 -56.714 1.00 0.00 TIP3 H +ATOM 56009 H2 TIP3 10581 -25.919 6.730 -57.054 1.00 0.00 TIP3 H +ATOM 56010 OH2 TIP3 10582 -33.909 11.481 -61.652 1.00 0.00 TIP3 O +ATOM 56011 H1 TIP3 10582 -33.315 12.055 -61.105 1.00 0.00 TIP3 H +ATOM 56012 H2 TIP3 10582 -34.650 11.665 -61.049 1.00 0.00 TIP3 H +ATOM 56013 OH2 TIP3 10583 -38.031 6.721 -65.930 1.00 0.00 TIP3 O +ATOM 56014 H1 TIP3 10583 -37.464 7.333 -65.434 1.00 0.00 TIP3 H +ATOM 56015 H2 TIP3 10583 -38.908 6.916 -65.595 1.00 0.00 TIP3 H +ATOM 56016 OH2 TIP3 10584 -32.346 9.415 -60.911 1.00 0.00 TIP3 O +ATOM 56017 H1 TIP3 10584 -32.739 10.313 -60.978 1.00 0.00 TIP3 H +ATOM 56018 H2 TIP3 10584 -33.087 8.916 -60.515 1.00 0.00 TIP3 H +ATOM 56019 OH2 TIP3 10585 -31.999 13.672 -54.426 1.00 0.00 TIP3 O +ATOM 56020 H1 TIP3 10585 -31.526 14.407 -54.867 1.00 0.00 TIP3 H +ATOM 56021 H2 TIP3 10585 -31.305 13.304 -53.865 1.00 0.00 TIP3 H +ATOM 56022 OH2 TIP3 10586 -33.843 14.827 -61.731 1.00 0.00 TIP3 O +ATOM 56023 H1 TIP3 10586 -34.590 14.458 -61.227 1.00 0.00 TIP3 H +ATOM 56024 H2 TIP3 10586 -33.334 15.236 -61.018 1.00 0.00 TIP3 H +ATOM 56025 OH2 TIP3 10587 -28.486 9.614 -54.996 1.00 0.00 TIP3 O +ATOM 56026 H1 TIP3 10587 -28.741 9.477 -54.055 1.00 0.00 TIP3 H +ATOM 56027 H2 TIP3 10587 -27.823 8.920 -55.135 1.00 0.00 TIP3 H +ATOM 56028 OH2 TIP3 10588 -26.212 10.705 -65.802 1.00 0.00 TIP3 O +ATOM 56029 H1 TIP3 10588 -25.851 10.215 -65.031 1.00 0.00 TIP3 H +ATOM 56030 H2 TIP3 10588 -27.148 10.509 -65.665 1.00 0.00 TIP3 H +ATOM 56031 OH2 TIP3 10589 -25.584 14.230 -52.530 1.00 0.00 TIP3 O +ATOM 56032 H1 TIP3 10589 -26.378 13.793 -52.901 1.00 0.00 TIP3 H +ATOM 56033 H2 TIP3 10589 -25.522 15.011 -53.120 1.00 0.00 TIP3 H +ATOM 56034 OH2 TIP3 10590 -21.632 15.117 -65.572 1.00 0.00 TIP3 O +ATOM 56035 H1 TIP3 10590 -20.923 15.781 -65.661 1.00 0.00 TIP3 H +ATOM 56036 H2 TIP3 10590 -22.350 15.702 -65.238 1.00 0.00 TIP3 H +ATOM 56037 OH2 TIP3 10591 -37.544 1.525 -53.086 1.00 0.00 TIP3 O +ATOM 56038 H1 TIP3 10591 -38.452 1.861 -53.056 1.00 0.00 TIP3 H +ATOM 56039 H2 TIP3 10591 -37.660 0.635 -52.717 1.00 0.00 TIP3 H +ATOM 56040 OH2 TIP3 10592 -25.345 9.327 -63.588 1.00 0.00 TIP3 O +ATOM 56041 H1 TIP3 10592 -25.552 8.513 -63.083 1.00 0.00 TIP3 H +ATOM 56042 H2 TIP3 10592 -24.386 9.383 -63.437 1.00 0.00 TIP3 H +ATOM 56043 OH2 TIP3 10593 -37.858 13.273 -54.660 1.00 0.00 TIP3 O +ATOM 56044 H1 TIP3 10593 -37.609 12.339 -54.640 1.00 0.00 TIP3 H +ATOM 56045 H2 TIP3 10593 -37.698 13.547 -53.758 1.00 0.00 TIP3 H +ATOM 56046 OH2 TIP3 10594 -32.232 11.820 64.791 1.00 0.00 TIP3 O +ATOM 56047 H1 TIP3 10594 -31.553 11.210 64.443 1.00 0.00 TIP3 H +ATOM 56048 H2 TIP3 10594 -32.367 11.503 65.710 1.00 0.00 TIP3 H +ATOM 56049 OH2 TIP3 10595 -33.193 11.302 -64.904 1.00 0.00 TIP3 O +ATOM 56050 H1 TIP3 10595 -32.953 10.827 -64.091 1.00 0.00 TIP3 H +ATOM 56051 H2 TIP3 10595 -33.160 12.235 -64.574 1.00 0.00 TIP3 H +ATOM 56052 OH2 TIP3 10596 -36.741 8.584 -64.477 1.00 0.00 TIP3 O +ATOM 56053 H1 TIP3 10596 -37.422 8.964 -63.865 1.00 0.00 TIP3 H +ATOM 56054 H2 TIP3 10596 -36.160 9.340 -64.608 1.00 0.00 TIP3 H +ATOM 56055 OH2 TIP3 10597 -28.835 1.258 -54.051 1.00 0.00 TIP3 O +ATOM 56056 H1 TIP3 10597 -28.112 1.337 -53.423 1.00 0.00 TIP3 H +ATOM 56057 H2 TIP3 10597 -29.208 0.384 -53.831 1.00 0.00 TIP3 H +ATOM 56058 OH2 TIP3 10598 -28.122 0.828 -62.909 1.00 0.00 TIP3 O +ATOM 56059 H1 TIP3 10598 -27.878 1.238 -63.760 1.00 0.00 TIP3 H +ATOM 56060 H2 TIP3 10598 -27.507 1.280 -62.317 1.00 0.00 TIP3 H +ATOM 56061 OH2 TIP3 10599 -30.397 13.002 -64.131 1.00 0.00 TIP3 O +ATOM 56062 H1 TIP3 10599 -31.252 13.469 -64.023 1.00 0.00 TIP3 H +ATOM 56063 H2 TIP3 10599 -29.983 13.485 -64.853 1.00 0.00 TIP3 H +ATOM 56064 OH2 TIP3 10600 -30.863 2.564 -62.192 1.00 0.00 TIP3 O +ATOM 56065 H1 TIP3 10600 -30.103 3.177 -62.143 1.00 0.00 TIP3 H +ATOM 56066 H2 TIP3 10600 -31.141 2.442 -61.259 1.00 0.00 TIP3 H +ATOM 56067 OH2 TIP3 10601 -30.275 3.654 -52.993 1.00 0.00 TIP3 O +ATOM 56068 H1 TIP3 10601 -30.267 4.145 -52.143 1.00 0.00 TIP3 H +ATOM 56069 H2 TIP3 10601 -29.645 2.931 -52.872 1.00 0.00 TIP3 H +ATOM 56070 OH2 TIP3 10602 -30.032 -0.397 -61.354 1.00 0.00 TIP3 O +ATOM 56071 H1 TIP3 10602 -30.378 0.258 -60.733 1.00 0.00 TIP3 H +ATOM 56072 H2 TIP3 10602 -29.319 0.151 -61.776 1.00 0.00 TIP3 H +ATOM 56073 OH2 TIP3 10603 -33.039 13.972 -64.168 1.00 0.00 TIP3 O +ATOM 56074 H1 TIP3 10603 -32.839 14.799 -64.650 1.00 0.00 TIP3 H +ATOM 56075 H2 TIP3 10603 -33.324 14.338 -63.295 1.00 0.00 TIP3 H +ATOM 56076 OH2 TIP3 10604 -34.330 0.769 -64.618 1.00 0.00 TIP3 O +ATOM 56077 H1 TIP3 10604 -34.432 1.632 -64.172 1.00 0.00 TIP3 H +ATOM 56078 H2 TIP3 10604 -33.428 0.533 -64.331 1.00 0.00 TIP3 H +ATOM 56079 OH2 TIP3 10605 -24.154 1.467 -52.134 1.00 0.00 TIP3 O +ATOM 56080 H1 TIP3 10605 -25.073 1.805 -52.279 1.00 0.00 TIP3 H +ATOM 56081 H2 TIP3 10605 -23.843 1.433 -53.059 1.00 0.00 TIP3 H +ATOM 56082 OH2 TIP3 10606 -25.526 5.269 -58.134 1.00 0.00 TIP3 O +ATOM 56083 H1 TIP3 10606 -26.337 4.799 -58.407 1.00 0.00 TIP3 H +ATOM 56084 H2 TIP3 10606 -25.011 4.585 -57.650 1.00 0.00 TIP3 H +ATOM 56085 OH2 TIP3 10607 -36.059 11.219 -65.637 1.00 0.00 TIP3 O +ATOM 56086 H1 TIP3 10607 -35.439 11.795 -65.168 1.00 0.00 TIP3 H +ATOM 56087 H2 TIP3 10607 -35.416 10.663 -66.108 1.00 0.00 TIP3 H +ATOM 56088 OH2 TIP3 10608 -38.025 3.916 66.173 1.00 0.00 TIP3 O +ATOM 56089 H1 TIP3 10608 -37.764 4.847 66.040 1.00 0.00 TIP3 H +ATOM 56090 H2 TIP3 10608 -38.720 3.831 65.500 1.00 0.00 TIP3 H +ATOM 56091 OH2 TIP3 10609 -24.371 14.480 -56.537 1.00 0.00 TIP3 O +ATOM 56092 H1 TIP3 10609 -24.594 15.177 -57.196 1.00 0.00 TIP3 H +ATOM 56093 H2 TIP3 10609 -23.453 14.755 -56.353 1.00 0.00 TIP3 H +ATOM 56094 OH2 TIP3 10610 -36.931 -1.364 -57.693 1.00 0.00 TIP3 O +ATOM 56095 H1 TIP3 10610 -37.161 -1.370 -58.645 1.00 0.00 TIP3 H +ATOM 56096 H2 TIP3 10610 -37.413 -2.175 -57.409 1.00 0.00 TIP3 H +ATOM 56097 OH2 TIP3 10611 -38.067 12.473 -61.557 1.00 0.00 TIP3 O +ATOM 56098 H1 TIP3 10611 -38.893 12.966 -61.584 1.00 0.00 TIP3 H +ATOM 56099 H2 TIP3 10611 -37.536 12.951 -62.202 1.00 0.00 TIP3 H +ATOM 56100 OH2 TIP3 10612 -38.789 15.194 -50.306 1.00 0.00 TIP3 O +ATOM 56101 H1 TIP3 10612 -38.217 15.052 -49.527 1.00 0.00 TIP3 H +ATOM 56102 H2 TIP3 10612 -39.198 14.331 -50.424 1.00 0.00 TIP3 H +ATOM 56103 OH2 TIP3 10613 -34.252 14.106 -48.723 1.00 0.00 TIP3 O +ATOM 56104 H1 TIP3 10613 -33.426 13.784 -48.288 1.00 0.00 TIP3 H +ATOM 56105 H2 TIP3 10613 -34.151 13.782 -49.634 1.00 0.00 TIP3 H +ATOM 56106 OH2 TIP3 10614 -30.534 13.748 65.508 1.00 0.00 TIP3 O +ATOM 56107 H1 TIP3 10614 -31.181 13.038 65.298 1.00 0.00 TIP3 H +ATOM 56108 H2 TIP3 10614 -29.735 13.241 65.309 1.00 0.00 TIP3 H +ATOM 56109 OH2 TIP3 10615 -27.569 12.467 -49.930 1.00 0.00 TIP3 O +ATOM 56110 H1 TIP3 10615 -27.969 11.635 -49.607 1.00 0.00 TIP3 H +ATOM 56111 H2 TIP3 10615 -26.863 12.655 -49.280 1.00 0.00 TIP3 H +ATOM 56112 OH2 TIP3 10616 -25.366 13.410 65.500 1.00 0.00 TIP3 O +ATOM 56113 H1 TIP3 10616 -25.162 12.484 65.730 1.00 0.00 TIP3 H +ATOM 56114 H2 TIP3 10616 -24.849 13.505 64.698 1.00 0.00 TIP3 H +ATOM 56115 OH2 TIP3 10617 -38.956 8.949 -49.169 1.00 0.00 TIP3 O +ATOM 56116 H1 TIP3 10617 -38.621 8.083 -49.497 1.00 0.00 TIP3 H +ATOM 56117 H2 TIP3 10617 -39.354 9.304 -49.969 1.00 0.00 TIP3 H +ATOM 56118 OH2 TIP3 10618 -34.777 9.239 65.173 1.00 0.00 TIP3 O +ATOM 56119 H1 TIP3 10618 -34.495 8.481 65.714 1.00 0.00 TIP3 H +ATOM 56120 H2 TIP3 10618 -34.110 9.239 64.456 1.00 0.00 TIP3 H +ATOM 56121 OH2 TIP3 10619 -31.853 9.029 -50.139 1.00 0.00 TIP3 O +ATOM 56122 H1 TIP3 10619 -32.546 9.370 -50.734 1.00 0.00 TIP3 H +ATOM 56123 H2 TIP3 10619 -32.207 8.160 -49.858 1.00 0.00 TIP3 H +ATOM 56124 OH2 TIP3 10620 -29.853 10.294 65.104 1.00 0.00 TIP3 O +ATOM 56125 H1 TIP3 10620 -29.485 10.447 65.999 1.00 0.00 TIP3 H +ATOM 56126 H2 TIP3 10620 -29.350 9.507 64.843 1.00 0.00 TIP3 H +ATOM 56127 OH2 TIP3 10621 -26.505 8.816 -52.484 1.00 0.00 TIP3 O +ATOM 56128 H1 TIP3 10621 -25.690 9.357 -52.453 1.00 0.00 TIP3 H +ATOM 56129 H2 TIP3 10621 -27.167 9.522 -52.427 1.00 0.00 TIP3 H +ATOM 56130 OH2 TIP3 10622 -38.053 6.220 -49.864 1.00 0.00 TIP3 O +ATOM 56131 H1 TIP3 10622 -37.508 5.423 -49.966 1.00 0.00 TIP3 H +ATOM 56132 H2 TIP3 10622 -38.124 6.254 -48.891 1.00 0.00 TIP3 H +ATOM 56133 OH2 TIP3 10623 -33.340 7.336 -64.866 1.00 0.00 TIP3 O +ATOM 56134 H1 TIP3 10623 -33.847 6.823 -64.213 1.00 0.00 TIP3 H +ATOM 56135 H2 TIP3 10623 -32.994 6.621 -65.457 1.00 0.00 TIP3 H +ATOM 56136 OH2 TIP3 10624 -34.199 5.133 -52.603 1.00 0.00 TIP3 O +ATOM 56137 H1 TIP3 10624 -34.615 5.892 -52.163 1.00 0.00 TIP3 H +ATOM 56138 H2 TIP3 10624 -33.655 5.560 -53.281 1.00 0.00 TIP3 H +ATOM 56139 OH2 TIP3 10625 -32.215 5.631 65.638 1.00 0.00 TIP3 O +ATOM 56140 H1 TIP3 10625 -32.445 5.375 64.741 1.00 0.00 TIP3 H +ATOM 56141 H2 TIP3 10625 -31.234 5.600 65.691 1.00 0.00 TIP3 H +ATOM 56142 OH2 TIP3 10626 -28.953 7.763 -49.038 1.00 0.00 TIP3 O +ATOM 56143 H1 TIP3 10626 -28.059 7.635 -49.394 1.00 0.00 TIP3 H +ATOM 56144 H2 TIP3 10626 -29.197 6.909 -48.651 1.00 0.00 TIP3 H +ATOM 56145 OH2 TIP3 10627 -23.278 8.192 65.268 1.00 0.00 TIP3 O +ATOM 56146 H1 TIP3 10627 -23.200 7.715 64.425 1.00 0.00 TIP3 H +ATOM 56147 H2 TIP3 10627 -22.905 9.051 65.016 1.00 0.00 TIP3 H +ATOM 56148 OH2 TIP3 10628 -33.647 2.469 -51.510 1.00 0.00 TIP3 O +ATOM 56149 H1 TIP3 10628 -33.525 1.800 -52.211 1.00 0.00 TIP3 H +ATOM 56150 H2 TIP3 10628 -33.696 3.326 -51.985 1.00 0.00 TIP3 H +ATOM 56151 OH2 TIP3 10629 -33.254 0.870 -53.917 1.00 0.00 TIP3 O +ATOM 56152 H1 TIP3 10629 -32.757 1.393 -54.592 1.00 0.00 TIP3 H +ATOM 56153 H2 TIP3 10629 -34.162 0.851 -54.292 1.00 0.00 TIP3 H +ATOM 56154 OH2 TIP3 10630 -31.750 6.420 -53.636 1.00 0.00 TIP3 O +ATOM 56155 H1 TIP3 10630 -30.990 6.277 -54.208 1.00 0.00 TIP3 H +ATOM 56156 H2 TIP3 10630 -32.125 7.246 -53.988 1.00 0.00 TIP3 H +ATOM 56157 OH2 TIP3 10631 -27.358 4.175 -48.658 1.00 0.00 TIP3 O +ATOM 56158 H1 TIP3 10631 -27.159 3.237 -48.819 1.00 0.00 TIP3 H +ATOM 56159 H2 TIP3 10631 -26.485 4.592 -48.697 1.00 0.00 TIP3 H +ATOM 56160 OH2 TIP3 10632 -25.991 7.003 -50.454 1.00 0.00 TIP3 O +ATOM 56161 H1 TIP3 10632 -26.265 7.660 -51.133 1.00 0.00 TIP3 H +ATOM 56162 H2 TIP3 10632 -25.040 6.947 -50.670 1.00 0.00 TIP3 H +ATOM 56163 OH2 TIP3 10633 -35.233 3.779 -49.522 1.00 0.00 TIP3 O +ATOM 56164 H1 TIP3 10633 -35.973 3.174 -49.706 1.00 0.00 TIP3 H +ATOM 56165 H2 TIP3 10633 -34.579 3.504 -50.185 1.00 0.00 TIP3 H +ATOM 56166 OH2 TIP3 10634 -32.476 -1.657 -53.543 1.00 0.00 TIP3 O +ATOM 56167 H1 TIP3 10634 -32.694 -0.697 -53.625 1.00 0.00 TIP3 H +ATOM 56168 H2 TIP3 10634 -33.219 -2.041 -54.045 1.00 0.00 TIP3 H +ATOM 56169 OH2 TIP3 10635 -31.141 2.617 -49.869 1.00 0.00 TIP3 O +ATOM 56170 H1 TIP3 10635 -31.546 2.505 -48.986 1.00 0.00 TIP3 H +ATOM 56171 H2 TIP3 10635 -31.940 2.540 -50.424 1.00 0.00 TIP3 H +ATOM 56172 OH2 TIP3 10636 -28.471 1.821 -50.742 1.00 0.00 TIP3 O +ATOM 56173 H1 TIP3 10636 -29.436 1.904 -50.651 1.00 0.00 TIP3 H +ATOM 56174 H2 TIP3 10636 -28.253 1.185 -50.037 1.00 0.00 TIP3 H +ATOM 56175 OH2 TIP3 10637 -26.921 0.440 -48.904 1.00 0.00 TIP3 O +ATOM 56176 H1 TIP3 10637 -26.940 -0.540 -48.864 1.00 0.00 TIP3 H +ATOM 56177 H2 TIP3 10637 -27.131 0.729 -47.996 1.00 0.00 TIP3 H +ATOM 56178 OH2 TIP3 10638 -37.058 1.712 -49.755 1.00 0.00 TIP3 O +ATOM 56179 H1 TIP3 10638 -36.921 0.951 -50.349 1.00 0.00 TIP3 H +ATOM 56180 H2 TIP3 10638 -37.234 1.267 -48.903 1.00 0.00 TIP3 H +ATOM 56181 OH2 TIP3 10639 -32.262 -2.230 -50.815 1.00 0.00 TIP3 O +ATOM 56182 H1 TIP3 10639 -31.591 -2.938 -50.819 1.00 0.00 TIP3 H +ATOM 56183 H2 TIP3 10639 -32.394 -2.138 -51.778 1.00 0.00 TIP3 H +ATOM 56184 OH2 TIP3 10640 -31.896 -0.652 -48.672 1.00 0.00 TIP3 O +ATOM 56185 H1 TIP3 10640 -32.092 -1.159 -49.497 1.00 0.00 TIP3 H +ATOM 56186 H2 TIP3 10640 -32.471 0.141 -48.772 1.00 0.00 TIP3 H +ATOM 56187 OH2 TIP3 10641 -32.394 16.210 -65.386 1.00 0.00 TIP3 O +ATOM 56188 H1 TIP3 10641 -31.421 16.181 -65.223 1.00 0.00 TIP3 H +ATOM 56189 H2 TIP3 10641 -32.429 17.044 -65.839 1.00 0.00 TIP3 H +ATOM 56190 OH2 TIP3 10642 -38.635 10.933 66.042 1.00 0.00 TIP3 O +ATOM 56191 H1 TIP3 10642 -37.729 10.938 66.428 1.00 0.00 TIP3 H +ATOM 56192 H2 TIP3 10642 -38.710 10.121 65.523 1.00 0.00 TIP3 H +ATOM 56193 OH2 TIP3 10643 40.575 16.454 -61.184 1.00 0.00 TIP3 O +ATOM 56194 H1 TIP3 10643 39.758 16.093 -61.632 1.00 0.00 TIP3 H +ATOM 56195 H2 TIP3 10643 40.542 15.779 -60.467 1.00 0.00 TIP3 H +ATOM 56196 OH2 TIP3 10644 -38.777 14.519 -59.391 1.00 0.00 TIP3 O +ATOM 56197 H1 TIP3 10644 -39.311 13.706 -59.281 1.00 0.00 TIP3 H +ATOM 56198 H2 TIP3 10644 -38.762 14.814 -58.458 1.00 0.00 TIP3 H +ATOM 56199 OH2 TIP3 10645 -21.702 15.076 -56.227 1.00 0.00 TIP3 O +ATOM 56200 H1 TIP3 10645 -21.661 15.375 -55.298 1.00 0.00 TIP3 H +ATOM 56201 H2 TIP3 10645 -21.089 15.723 -56.617 1.00 0.00 TIP3 H +ATOM 56202 OH2 TIP3 10646 -22.113 14.713 -53.385 1.00 0.00 TIP3 O +ATOM 56203 H1 TIP3 10646 -22.742 13.997 -53.542 1.00 0.00 TIP3 H +ATOM 56204 H2 TIP3 10646 -21.696 14.375 -52.570 1.00 0.00 TIP3 H +ATOM 56205 OH2 TIP3 10647 -23.717 10.447 -48.618 1.00 0.00 TIP3 O +ATOM 56206 H1 TIP3 10647 -24.652 10.495 -48.350 1.00 0.00 TIP3 H +ATOM 56207 H2 TIP3 10647 -23.356 11.292 -48.275 1.00 0.00 TIP3 H +ATOM 56208 OH2 TIP3 10648 -22.379 8.787 -63.297 1.00 0.00 TIP3 O +ATOM 56209 H1 TIP3 10648 -21.561 9.250 -63.037 1.00 0.00 TIP3 H +ATOM 56210 H2 TIP3 10648 -22.447 8.157 -62.542 1.00 0.00 TIP3 H +ATOM 56211 OH2 TIP3 10649 -22.123 6.981 -61.321 1.00 0.00 TIP3 O +ATOM 56212 H1 TIP3 10649 -22.827 6.379 -60.995 1.00 0.00 TIP3 H +ATOM 56213 H2 TIP3 10649 -21.475 6.981 -60.586 1.00 0.00 TIP3 H +ATOM 56214 OH2 TIP3 10650 -22.268 9.573 -56.366 1.00 0.00 TIP3 O +ATOM 56215 H1 TIP3 10650 -21.507 9.076 -56.732 1.00 0.00 TIP3 H +ATOM 56216 H2 TIP3 10650 -22.043 10.455 -56.672 1.00 0.00 TIP3 H +ATOM 56217 OH2 TIP3 10651 -24.008 12.391 -53.653 1.00 0.00 TIP3 O +ATOM 56218 H1 TIP3 10651 -24.638 12.993 -53.195 1.00 0.00 TIP3 H +ATOM 56219 H2 TIP3 10651 -24.596 11.994 -54.319 1.00 0.00 TIP3 H +ATOM 56220 OH2 TIP3 10652 -21.724 6.821 -65.048 1.00 0.00 TIP3 O +ATOM 56221 H1 TIP3 10652 -22.420 7.203 -65.604 1.00 0.00 TIP3 H +ATOM 56222 H2 TIP3 10652 -21.827 7.418 -64.278 1.00 0.00 TIP3 H +ATOM 56223 OH2 TIP3 10653 -23.343 3.810 65.933 1.00 0.00 TIP3 O +ATOM 56224 H1 TIP3 10653 -23.127 4.472 65.272 1.00 0.00 TIP3 H +ATOM 56225 H2 TIP3 10653 -23.527 2.996 65.422 1.00 0.00 TIP3 H +ATOM 56226 OH2 TIP3 10654 -24.230 5.361 -60.749 1.00 0.00 TIP3 O +ATOM 56227 H1 TIP3 10654 -24.347 4.402 -60.862 1.00 0.00 TIP3 H +ATOM 56228 H2 TIP3 10654 -24.532 5.518 -59.832 1.00 0.00 TIP3 H +ATOM 56229 OH2 TIP3 10655 -39.206 7.262 -56.617 1.00 0.00 TIP3 O +ATOM 56230 H1 TIP3 10655 -39.078 7.310 -57.600 1.00 0.00 TIP3 H +ATOM 56231 H2 TIP3 10655 -38.273 7.279 -56.317 1.00 0.00 TIP3 H +ATOM 56232 OH2 TIP3 10656 -23.337 7.324 -51.060 1.00 0.00 TIP3 O +ATOM 56233 H1 TIP3 10656 -22.728 6.561 -50.961 1.00 0.00 TIP3 H +ATOM 56234 H2 TIP3 10656 -22.734 8.099 -51.093 1.00 0.00 TIP3 H +ATOM 56235 OH2 TIP3 10657 -21.859 5.176 -50.430 1.00 0.00 TIP3 O +ATOM 56236 H1 TIP3 10657 -22.752 4.796 -50.570 1.00 0.00 TIP3 H +ATOM 56237 H2 TIP3 10657 -21.294 4.382 -50.506 1.00 0.00 TIP3 H +ATOM 56238 OH2 TIP3 10658 -24.249 1.474 65.168 1.00 0.00 TIP3 O +ATOM 56239 H1 TIP3 10658 -23.545 0.922 65.555 1.00 0.00 TIP3 H +ATOM 56240 H2 TIP3 10658 -24.949 0.821 65.040 1.00 0.00 TIP3 H +ATOM 56241 OH2 TIP3 10659 -24.580 2.975 -62.356 1.00 0.00 TIP3 O +ATOM 56242 H1 TIP3 10659 -24.294 2.036 -62.224 1.00 0.00 TIP3 H +ATOM 56243 H2 TIP3 10659 -23.749 3.324 -62.734 1.00 0.00 TIP3 H +ATOM 56244 OH2 TIP3 10660 -23.911 3.488 -56.855 1.00 0.00 TIP3 O +ATOM 56245 H1 TIP3 10660 -22.949 3.709 -56.876 1.00 0.00 TIP3 H +ATOM 56246 H2 TIP3 10660 -24.088 3.625 -55.912 1.00 0.00 TIP3 H +ATOM 56247 OH2 TIP3 10661 -23.856 4.191 -54.088 1.00 0.00 TIP3 O +ATOM 56248 H1 TIP3 10661 -24.749 4.477 -53.783 1.00 0.00 TIP3 H +ATOM 56249 H2 TIP3 10661 -23.418 5.049 -54.302 1.00 0.00 TIP3 H +ATOM 56250 OH2 TIP3 10662 -39.556 2.753 -50.666 1.00 0.00 TIP3 O +ATOM 56251 H1 TIP3 10662 -38.638 2.570 -50.404 1.00 0.00 TIP3 H +ATOM 56252 H2 TIP3 10662 -40.064 2.083 -50.202 1.00 0.00 TIP3 H +ATOM 56253 OH2 TIP3 10663 -21.556 -1.702 -48.768 1.00 0.00 TIP3 O +ATOM 56254 H1 TIP3 10663 -21.221 -2.384 -49.380 1.00 0.00 TIP3 H +ATOM 56255 H2 TIP3 10663 -21.477 -0.909 -49.334 1.00 0.00 TIP3 H +ATOM 56256 OH2 TIP3 10664 -24.017 0.232 -62.231 1.00 0.00 TIP3 O +ATOM 56257 H1 TIP3 10664 -23.631 -0.183 -61.434 1.00 0.00 TIP3 H +ATOM 56258 H2 TIP3 10664 -24.502 -0.483 -62.682 1.00 0.00 TIP3 H +ATOM 56259 OH2 TIP3 10665 -38.337 0.967 -57.597 1.00 0.00 TIP3 O +ATOM 56260 H1 TIP3 10665 -37.821 0.183 -57.342 1.00 0.00 TIP3 H +ATOM 56261 H2 TIP3 10665 -37.835 1.715 -57.235 1.00 0.00 TIP3 H +ATOM 56262 OH2 TIP3 10666 -39.844 4.296 -56.483 1.00 0.00 TIP3 O +ATOM 56263 H1 TIP3 10666 -39.437 4.059 -57.335 1.00 0.00 TIP3 H +ATOM 56264 H2 TIP3 10666 -39.494 5.193 -56.389 1.00 0.00 TIP3 H +ATOM 56265 OH2 TIP3 10667 -22.043 0.390 -50.417 1.00 0.00 TIP3 O +ATOM 56266 H1 TIP3 10667 -22.976 0.680 -50.459 1.00 0.00 TIP3 H +ATOM 56267 H2 TIP3 10667 -22.056 -0.184 -51.199 1.00 0.00 TIP3 H +ATOM 56268 OH2 TIP3 10668 -22.368 -0.348 -66.771 1.00 0.00 TIP3 O +ATOM 56269 H1 TIP3 10668 -21.593 -0.799 -66.416 1.00 0.00 TIP3 H +ATOM 56270 H2 TIP3 10668 -22.057 0.515 -66.383 1.00 0.00 TIP3 H +ATOM 56271 OH2 TIP3 10669 -39.811 -0.013 -63.578 1.00 0.00 TIP3 O +ATOM 56272 H1 TIP3 10669 -40.540 0.284 -63.003 1.00 0.00 TIP3 H +ATOM 56273 H2 TIP3 10669 -39.259 0.799 -63.682 1.00 0.00 TIP3 H +ATOM 56274 OH2 TIP3 10670 -25.046 15.254 -60.657 1.00 0.00 TIP3 O +ATOM 56275 H1 TIP3 10670 -24.345 14.963 -61.268 1.00 0.00 TIP3 H +ATOM 56276 H2 TIP3 10670 -24.547 15.782 -60.013 1.00 0.00 TIP3 H +ATOM 56277 OH2 TIP3 10671 40.643 -1.264 -54.235 1.00 0.00 TIP3 O +ATOM 56278 H1 TIP3 10671 39.849 -1.469 -53.714 1.00 0.00 TIP3 H +ATOM 56279 H2 TIP3 10671 40.257 -0.527 -54.756 1.00 0.00 TIP3 H +ATOM 56280 OH2 TIP3 10672 -37.528 12.187 -50.142 1.00 0.00 TIP3 O +ATOM 56281 H1 TIP3 10672 -38.356 12.380 -50.585 1.00 0.00 TIP3 H +ATOM 56282 H2 TIP3 10672 -37.785 12.050 -49.226 1.00 0.00 TIP3 H +ATOM 56283 OH2 TIP3 10673 -34.688 13.186 -53.832 1.00 0.00 TIP3 O +ATOM 56284 H1 TIP3 10673 -35.011 14.043 -54.158 1.00 0.00 TIP3 H +ATOM 56285 H2 TIP3 10673 -33.753 13.235 -54.140 1.00 0.00 TIP3 H +ATOM 56286 OH2 TIP3 10674 -30.336 14.594 -51.047 1.00 0.00 TIP3 O +ATOM 56287 H1 TIP3 10674 -30.251 14.226 -50.131 1.00 0.00 TIP3 H +ATOM 56288 H2 TIP3 10674 -29.412 14.891 -51.181 1.00 0.00 TIP3 H +ATOM 56289 OH2 TIP3 10675 -28.031 15.862 -51.672 1.00 0.00 TIP3 O +ATOM 56290 H1 TIP3 10675 -27.293 15.272 -51.850 1.00 0.00 TIP3 H +ATOM 56291 H2 TIP3 10675 -27.693 16.323 -50.865 1.00 0.00 TIP3 H +ATOM 56292 OH2 TIP3 10676 -23.025 -1.541 -52.512 1.00 0.00 TIP3 O +ATOM 56293 H1 TIP3 10676 -23.846 -1.226 -52.934 1.00 0.00 TIP3 H +ATOM 56294 H2 TIP3 10676 -22.877 -2.375 -53.017 1.00 0.00 TIP3 H +ATOM 56295 OH2 TIP3 10677 -37.274 16.365 -53.906 1.00 0.00 TIP3 O +ATOM 56296 H1 TIP3 10677 -38.034 16.886 -54.252 1.00 0.00 TIP3 H +ATOM 56297 H2 TIP3 10677 -37.544 16.226 -52.993 1.00 0.00 TIP3 H +ATOM 56298 OH2 TIP3 10678 -34.768 16.015 -54.774 1.00 0.00 TIP3 O +ATOM 56299 H1 TIP3 10678 -35.682 16.145 -54.425 1.00 0.00 TIP3 H +ATOM 56300 H2 TIP3 10678 -34.808 16.538 -55.597 1.00 0.00 TIP3 H +ATOM 56301 OH2 TIP3 10679 -30.106 15.855 -55.584 1.00 0.00 TIP3 O +ATOM 56302 H1 TIP3 10679 -30.483 16.407 -56.297 1.00 0.00 TIP3 H +ATOM 56303 H2 TIP3 10679 -29.925 16.542 -54.910 1.00 0.00 TIP3 H +ATOM 56304 OH2 TIP3 10680 -27.750 14.638 -54.585 1.00 0.00 TIP3 O +ATOM 56305 H1 TIP3 10680 -28.593 14.936 -54.968 1.00 0.00 TIP3 H +ATOM 56306 H2 TIP3 10680 -27.280 15.487 -54.627 1.00 0.00 TIP3 H +ATOM 56307 OH2 TIP3 10681 -25.158 16.202 -54.418 1.00 0.00 TIP3 O +ATOM 56308 H1 TIP3 10681 -25.216 17.182 -54.563 1.00 0.00 TIP3 H +ATOM 56309 H2 TIP3 10681 -25.027 15.895 -55.328 1.00 0.00 TIP3 H +ATOM 56310 OH2 TIP3 10682 -37.864 15.150 -56.909 1.00 0.00 TIP3 O +ATOM 56311 H1 TIP3 10682 -37.962 14.627 -56.101 1.00 0.00 TIP3 H +ATOM 56312 H2 TIP3 10682 -37.092 14.664 -57.290 1.00 0.00 TIP3 H +ATOM 56313 OH2 TIP3 10683 -35.951 13.858 -58.013 1.00 0.00 TIP3 O +ATOM 56314 H1 TIP3 10683 -35.946 12.883 -58.021 1.00 0.00 TIP3 H +ATOM 56315 H2 TIP3 10683 -34.986 13.957 -57.916 1.00 0.00 TIP3 H +ATOM 56316 OH2 TIP3 10684 -32.906 14.516 -56.974 1.00 0.00 TIP3 O +ATOM 56317 H1 TIP3 10684 -32.944 13.767 -57.627 1.00 0.00 TIP3 H +ATOM 56318 H2 TIP3 10684 -33.042 14.080 -56.127 1.00 0.00 TIP3 H +ATOM 56319 OH2 TIP3 10685 -29.650 -0.110 -58.282 1.00 0.00 TIP3 O +ATOM 56320 H1 TIP3 10685 -30.322 -0.738 -57.968 1.00 0.00 TIP3 H +ATOM 56321 H2 TIP3 10685 -29.100 -0.670 -58.836 1.00 0.00 TIP3 H +ATOM 56322 OH2 TIP3 10686 -24.527 -2.108 -58.210 1.00 0.00 TIP3 O +ATOM 56323 H1 TIP3 10686 -23.921 -1.500 -58.704 1.00 0.00 TIP3 H +ATOM 56324 H2 TIP3 10686 -25.409 -1.734 -58.433 1.00 0.00 TIP3 H +ATOM 56325 OH2 TIP3 10687 -22.844 -0.817 -59.946 1.00 0.00 TIP3 O +ATOM 56326 H1 TIP3 10687 -22.147 -1.382 -60.349 1.00 0.00 TIP3 H +ATOM 56327 H2 TIP3 10687 -22.325 0.013 -59.810 1.00 0.00 TIP3 H +ATOM 56328 OH2 TIP3 10688 -37.240 -1.513 -60.405 1.00 0.00 TIP3 O +ATOM 56329 H1 TIP3 10688 -38.028 -1.683 -60.955 1.00 0.00 TIP3 H +ATOM 56330 H2 TIP3 10688 -36.830 -2.402 -60.463 1.00 0.00 TIP3 H +ATOM 56331 OH2 TIP3 10689 -38.320 -1.819 -64.668 1.00 0.00 TIP3 O +ATOM 56332 H1 TIP3 10689 -37.980 -1.116 -65.265 1.00 0.00 TIP3 H +ATOM 56333 H2 TIP3 10689 -39.007 -1.268 -64.209 1.00 0.00 TIP3 H +ATOM 56334 OH2 TIP3 10690 -32.853 -1.551 -60.605 1.00 0.00 TIP3 O +ATOM 56335 H1 TIP3 10690 -31.940 -1.256 -60.747 1.00 0.00 TIP3 H +ATOM 56336 H2 TIP3 10690 -32.843 -1.787 -59.679 1.00 0.00 TIP3 H +ATOM 56337 OH2 TIP3 10691 -27.059 -1.548 -59.028 1.00 0.00 TIP3 O +ATOM 56338 H1 TIP3 10691 -27.160 -1.408 -59.978 1.00 0.00 TIP3 H +ATOM 56339 H2 TIP3 10691 -27.455 -2.442 -58.894 1.00 0.00 TIP3 H +ATOM 56340 OH2 TIP3 10692 -25.842 -1.571 -63.358 1.00 0.00 TIP3 O +ATOM 56341 H1 TIP3 10692 -26.583 -0.968 -63.519 1.00 0.00 TIP3 H +ATOM 56342 H2 TIP3 10692 -26.286 -2.395 -63.054 1.00 0.00 TIP3 H +ATOM 56343 OH2 TIP3 10693 -38.564 14.293 -63.752 1.00 0.00 TIP3 O +ATOM 56344 H1 TIP3 10693 -39.229 14.125 -64.432 1.00 0.00 TIP3 H +ATOM 56345 H2 TIP3 10693 -38.771 15.223 -63.629 1.00 0.00 TIP3 H +ATOM 56346 OH2 TIP3 10694 -36.792 0.120 66.236 1.00 0.00 TIP3 O +ATOM 56347 H1 TIP3 10694 -36.294 -0.266 65.498 1.00 0.00 TIP3 H +ATOM 56348 H2 TIP3 10694 -36.065 0.566 66.697 1.00 0.00 TIP3 H +ATOM 56349 OH2 TIP3 10695 -31.682 0.420 -63.751 1.00 0.00 TIP3 O +ATOM 56350 H1 TIP3 10695 -31.375 -0.136 -63.020 1.00 0.00 TIP3 H +ATOM 56351 H2 TIP3 10695 -31.554 1.300 -63.330 1.00 0.00 TIP3 H +ATOM 56352 OH2 TIP3 10696 -29.694 15.885 -65.426 1.00 0.00 TIP3 O +ATOM 56353 H1 TIP3 10696 -28.717 15.799 -65.480 1.00 0.00 TIP3 H +ATOM 56354 H2 TIP3 10696 -29.945 15.066 -65.913 1.00 0.00 TIP3 H +ATOM 56355 OH2 TIP3 10697 -23.024 15.018 -62.621 1.00 0.00 TIP3 O +ATOM 56356 H1 TIP3 10697 -23.244 14.222 -63.157 1.00 0.00 TIP3 H +ATOM 56357 H2 TIP3 10697 -23.122 15.741 -63.267 1.00 0.00 TIP3 H +ATOM 56358 OH2 TIP3 10698 -37.384 -0.923 -50.916 1.00 0.00 TIP3 O +ATOM 56359 H1 TIP3 10698 -37.802 -1.771 -50.666 1.00 0.00 TIP3 H +ATOM 56360 H2 TIP3 10698 -36.483 -1.024 -50.525 1.00 0.00 TIP3 H +ATOM 56361 OH2 TIP3 10699 -35.386 -1.538 -49.286 1.00 0.00 TIP3 O +ATOM 56362 H1 TIP3 10699 -34.502 -1.880 -49.516 1.00 0.00 TIP3 H +ATOM 56363 H2 TIP3 10699 -35.766 -2.352 -48.904 1.00 0.00 TIP3 H +ATOM 56364 OH2 TIP3 10700 -36.856 15.364 65.938 1.00 0.00 TIP3 O +ATOM 56365 H1 TIP3 10700 -37.187 15.612 66.813 1.00 0.00 TIP3 H +ATOM 56366 H2 TIP3 10700 -35.989 14.998 66.097 1.00 0.00 TIP3 H +ATOM 56367 OH2 TIP3 10701 -26.957 -2.250 -49.145 1.00 0.00 TIP3 O +ATOM 56368 H1 TIP3 10701 -26.894 -2.749 -48.305 1.00 0.00 TIP3 H +ATOM 56369 H2 TIP3 10701 -26.045 -2.323 -49.493 1.00 0.00 TIP3 H +ATOM 56370 OH2 TIP3 10702 -23.776 13.814 -50.597 1.00 0.00 TIP3 O +ATOM 56371 H1 TIP3 10702 -24.617 13.661 -51.076 1.00 0.00 TIP3 H +ATOM 56372 H2 TIP3 10702 -23.919 14.748 -50.329 1.00 0.00 TIP3 H +ATOM 56373 OH2 TIP3 10703 -9.342 7.654 -60.588 1.00 0.00 TIP3 O +ATOM 56374 H1 TIP3 10703 -9.379 8.640 -60.589 1.00 0.00 TIP3 H +ATOM 56375 H2 TIP3 10703 -10.098 7.419 -61.149 1.00 0.00 TIP3 H +ATOM 56376 OH2 TIP3 10704 -10.390 6.897 -57.037 1.00 0.00 TIP3 O +ATOM 56377 H1 TIP3 10704 -10.567 6.254 -56.333 1.00 0.00 TIP3 H +ATOM 56378 H2 TIP3 10704 -10.873 6.439 -57.749 1.00 0.00 TIP3 H +ATOM 56379 OH2 TIP3 10705 -18.193 6.604 -55.468 1.00 0.00 TIP3 O +ATOM 56380 H1 TIP3 10705 -18.060 5.878 -54.831 1.00 0.00 TIP3 H +ATOM 56381 H2 TIP3 10705 -17.374 7.122 -55.346 1.00 0.00 TIP3 H +ATOM 56382 OH2 TIP3 10706 -6.923 9.948 -58.734 1.00 0.00 TIP3 O +ATOM 56383 H1 TIP3 10706 -7.119 9.089 -58.321 1.00 0.00 TIP3 H +ATOM 56384 H2 TIP3 10706 -6.806 10.512 -57.962 1.00 0.00 TIP3 H +ATOM 56385 OH2 TIP3 10707 -17.260 11.040 -57.060 1.00 0.00 TIP3 O +ATOM 56386 H1 TIP3 10707 -17.513 10.137 -57.341 1.00 0.00 TIP3 H +ATOM 56387 H2 TIP3 10707 -16.302 10.885 -56.974 1.00 0.00 TIP3 H +ATOM 56388 OH2 TIP3 10708 -20.618 4.590 -61.433 1.00 0.00 TIP3 O +ATOM 56389 H1 TIP3 10708 -21.013 5.455 -61.600 1.00 0.00 TIP3 H +ATOM 56390 H2 TIP3 10708 -21.087 4.052 -62.100 1.00 0.00 TIP3 H +ATOM 56391 OH2 TIP3 10709 -19.854 6.805 -59.340 1.00 0.00 TIP3 O +ATOM 56392 H1 TIP3 10709 -19.560 5.958 -58.944 1.00 0.00 TIP3 H +ATOM 56393 H2 TIP3 10709 -19.193 6.935 -60.035 1.00 0.00 TIP3 H +ATOM 56394 OH2 TIP3 10710 -9.637 15.205 -58.906 1.00 0.00 TIP3 O +ATOM 56395 H1 TIP3 10710 -9.020 14.435 -59.020 1.00 0.00 TIP3 H +ATOM 56396 H2 TIP3 10710 -9.980 15.211 -58.021 1.00 0.00 TIP3 H +ATOM 56397 OH2 TIP3 10711 -12.047 9.412 -56.585 1.00 0.00 TIP3 O +ATOM 56398 H1 TIP3 10711 -11.854 8.654 -57.171 1.00 0.00 TIP3 H +ATOM 56399 H2 TIP3 10711 -11.245 9.390 -56.042 1.00 0.00 TIP3 H +ATOM 56400 OH2 TIP3 10712 -3.476 0.952 -55.843 1.00 0.00 TIP3 O +ATOM 56401 H1 TIP3 10712 -3.326 1.566 -55.097 1.00 0.00 TIP3 H +ATOM 56402 H2 TIP3 10712 -2.938 1.366 -56.531 1.00 0.00 TIP3 H +ATOM 56403 OH2 TIP3 10713 -8.842 3.792 -56.224 1.00 0.00 TIP3 O +ATOM 56404 H1 TIP3 10713 -8.751 2.820 -56.198 1.00 0.00 TIP3 H +ATOM 56405 H2 TIP3 10713 -9.132 3.916 -57.149 1.00 0.00 TIP3 H +ATOM 56406 OH2 TIP3 10714 -16.107 1.661 -59.018 1.00 0.00 TIP3 O +ATOM 56407 H1 TIP3 10714 -15.578 2.417 -59.356 1.00 0.00 TIP3 H +ATOM 56408 H2 TIP3 10714 -16.374 1.227 -59.858 1.00 0.00 TIP3 H +ATOM 56409 OH2 TIP3 10715 -8.085 1.889 -60.725 1.00 0.00 TIP3 O +ATOM 56410 H1 TIP3 10715 -7.439 1.605 -60.043 1.00 0.00 TIP3 H +ATOM 56411 H2 TIP3 10715 -7.524 2.515 -61.216 1.00 0.00 TIP3 H +ATOM 56412 OH2 TIP3 10716 -19.202 4.343 -58.272 1.00 0.00 TIP3 O +ATOM 56413 H1 TIP3 10716 -18.540 3.784 -57.818 1.00 0.00 TIP3 H +ATOM 56414 H2 TIP3 10716 -19.070 3.992 -59.179 1.00 0.00 TIP3 H +ATOM 56415 OH2 TIP3 10717 -14.117 6.063 -58.981 1.00 0.00 TIP3 O +ATOM 56416 H1 TIP3 10717 -13.464 5.497 -58.524 1.00 0.00 TIP3 H +ATOM 56417 H2 TIP3 10717 -14.462 5.308 -59.506 1.00 0.00 TIP3 H +ATOM 56418 OH2 TIP3 10718 -2.967 2.440 -53.604 1.00 0.00 TIP3 O +ATOM 56419 H1 TIP3 10718 -3.669 3.112 -53.764 1.00 0.00 TIP3 H +ATOM 56420 H2 TIP3 10718 -3.095 2.318 -52.651 1.00 0.00 TIP3 H +ATOM 56421 OH2 TIP3 10719 -16.899 0.760 -55.035 1.00 0.00 TIP3 O +ATOM 56422 H1 TIP3 10719 -17.166 1.342 -55.776 1.00 0.00 TIP3 H +ATOM 56423 H2 TIP3 10719 -17.572 0.988 -54.349 1.00 0.00 TIP3 H +ATOM 56424 OH2 TIP3 10720 -9.683 10.238 -61.411 1.00 0.00 TIP3 O +ATOM 56425 H1 TIP3 10720 -9.846 9.978 -62.330 1.00 0.00 TIP3 H +ATOM 56426 H2 TIP3 10720 -9.950 11.179 -61.417 1.00 0.00 TIP3 H +ATOM 56427 OH2 TIP3 10721 -14.370 8.422 -54.686 1.00 0.00 TIP3 O +ATOM 56428 H1 TIP3 10721 -15.105 9.053 -54.554 1.00 0.00 TIP3 H +ATOM 56429 H2 TIP3 10721 -13.702 8.987 -55.093 1.00 0.00 TIP3 H +ATOM 56430 OH2 TIP3 10722 -6.271 1.261 -58.640 1.00 0.00 TIP3 O +ATOM 56431 H1 TIP3 10722 -6.501 0.565 -58.018 1.00 0.00 TIP3 H +ATOM 56432 H2 TIP3 10722 -5.591 1.727 -58.124 1.00 0.00 TIP3 H +ATOM 56433 OH2 TIP3 10723 -17.422 2.580 -56.990 1.00 0.00 TIP3 O +ATOM 56434 H1 TIP3 10723 -16.773 3.239 -56.648 1.00 0.00 TIP3 H +ATOM 56435 H2 TIP3 10723 -16.898 2.201 -57.746 1.00 0.00 TIP3 H +ATOM 56436 OH2 TIP3 10724 -16.109 10.428 -54.189 1.00 0.00 TIP3 O +ATOM 56437 H1 TIP3 10724 -16.044 11.397 -54.312 1.00 0.00 TIP3 H +ATOM 56438 H2 TIP3 10724 -16.868 10.366 -53.556 1.00 0.00 TIP3 H +ATOM 56439 OH2 TIP3 10725 -19.933 9.973 -63.180 1.00 0.00 TIP3 O +ATOM 56440 H1 TIP3 10725 -20.104 10.370 -64.056 1.00 0.00 TIP3 H +ATOM 56441 H2 TIP3 10725 -19.802 10.774 -62.634 1.00 0.00 TIP3 H +ATOM 56442 OH2 TIP3 10726 -6.293 11.775 -56.440 1.00 0.00 TIP3 O +ATOM 56443 H1 TIP3 10726 -7.259 11.746 -56.252 1.00 0.00 TIP3 H +ATOM 56444 H2 TIP3 10726 -6.137 12.729 -56.495 1.00 0.00 TIP3 H +ATOM 56445 OH2 TIP3 10727 -6.010 -0.096 -55.720 1.00 0.00 TIP3 O +ATOM 56446 H1 TIP3 10727 -6.540 0.327 -55.022 1.00 0.00 TIP3 H +ATOM 56447 H2 TIP3 10727 -5.160 0.388 -55.645 1.00 0.00 TIP3 H +ATOM 56448 OH2 TIP3 10728 -13.025 -1.969 -57.722 1.00 0.00 TIP3 O +ATOM 56449 H1 TIP3 10728 -13.270 -2.898 -57.561 1.00 0.00 TIP3 H +ATOM 56450 H2 TIP3 10728 -13.802 -1.521 -57.293 1.00 0.00 TIP3 H +ATOM 56451 OH2 TIP3 10729 -7.922 13.437 -59.711 1.00 0.00 TIP3 O +ATOM 56452 H1 TIP3 10729 -7.631 12.736 -60.345 1.00 0.00 TIP3 H +ATOM 56453 H2 TIP3 10729 -7.535 14.227 -60.172 1.00 0.00 TIP3 H +ATOM 56454 OH2 TIP3 10730 -6.762 11.432 -61.228 1.00 0.00 TIP3 O +ATOM 56455 H1 TIP3 10730 -7.077 10.793 -61.895 1.00 0.00 TIP3 H +ATOM 56456 H2 TIP3 10730 -6.747 10.838 -60.455 1.00 0.00 TIP3 H +ATOM 56457 OH2 TIP3 10731 -5.241 10.061 -52.777 1.00 0.00 TIP3 O +ATOM 56458 H1 TIP3 10731 -5.100 9.321 -53.429 1.00 0.00 TIP3 H +ATOM 56459 H2 TIP3 10731 -4.926 10.799 -53.337 1.00 0.00 TIP3 H +ATOM 56460 OH2 TIP3 10732 -10.666 6.925 -63.068 1.00 0.00 TIP3 O +ATOM 56461 H1 TIP3 10732 -11.384 7.467 -63.432 1.00 0.00 TIP3 H +ATOM 56462 H2 TIP3 10732 -9.949 6.952 -63.733 1.00 0.00 TIP3 H +ATOM 56463 OH2 TIP3 10733 -10.648 5.384 -65.987 1.00 0.00 TIP3 O +ATOM 56464 H1 TIP3 10733 -9.907 5.423 -65.353 1.00 0.00 TIP3 H +ATOM 56465 H2 TIP3 10733 -10.336 4.728 -66.627 1.00 0.00 TIP3 H +ATOM 56466 OH2 TIP3 10734 -3.284 6.355 -54.758 1.00 0.00 TIP3 O +ATOM 56467 H1 TIP3 10734 -3.956 7.054 -54.771 1.00 0.00 TIP3 H +ATOM 56468 H2 TIP3 10734 -2.796 6.576 -55.583 1.00 0.00 TIP3 H +ATOM 56469 OH2 TIP3 10735 -7.235 7.026 -62.123 1.00 0.00 TIP3 O +ATOM 56470 H1 TIP3 10735 -7.943 7.298 -61.489 1.00 0.00 TIP3 H +ATOM 56471 H2 TIP3 10735 -6.682 6.451 -61.547 1.00 0.00 TIP3 H +ATOM 56472 OH2 TIP3 10736 -7.253 5.306 -53.020 1.00 0.00 TIP3 O +ATOM 56473 H1 TIP3 10736 -7.307 6.119 -52.494 1.00 0.00 TIP3 H +ATOM 56474 H2 TIP3 10736 -7.935 5.507 -53.700 1.00 0.00 TIP3 H +ATOM 56475 OH2 TIP3 10737 -15.674 7.767 -60.193 1.00 0.00 TIP3 O +ATOM 56476 H1 TIP3 10737 -15.942 7.301 -61.011 1.00 0.00 TIP3 H +ATOM 56477 H2 TIP3 10737 -15.044 7.115 -59.797 1.00 0.00 TIP3 H +ATOM 56478 OH2 TIP3 10738 -14.266 11.183 -57.533 1.00 0.00 TIP3 O +ATOM 56479 H1 TIP3 10738 -14.327 10.619 -58.320 1.00 0.00 TIP3 H +ATOM 56480 H2 TIP3 10738 -13.552 10.718 -57.052 1.00 0.00 TIP3 H +ATOM 56481 OH2 TIP3 10739 -15.614 7.069 -56.741 1.00 0.00 TIP3 O +ATOM 56482 H1 TIP3 10739 -14.962 6.622 -57.330 1.00 0.00 TIP3 H +ATOM 56483 H2 TIP3 10739 -15.008 7.166 -55.973 1.00 0.00 TIP3 H +ATOM 56484 OH2 TIP3 10740 -8.791 11.992 -55.705 1.00 0.00 TIP3 O +ATOM 56485 H1 TIP3 10740 -9.070 12.524 -54.948 1.00 0.00 TIP3 H +ATOM 56486 H2 TIP3 10740 -9.087 11.091 -55.404 1.00 0.00 TIP3 H +ATOM 56487 OH2 TIP3 10741 -14.658 10.435 -51.964 1.00 0.00 TIP3 O +ATOM 56488 H1 TIP3 10741 -14.586 11.318 -51.528 1.00 0.00 TIP3 H +ATOM 56489 H2 TIP3 10741 -15.158 10.655 -52.771 1.00 0.00 TIP3 H +ATOM 56490 OH2 TIP3 10742 -8.385 6.332 -64.491 1.00 0.00 TIP3 O +ATOM 56491 H1 TIP3 10742 -7.855 6.474 -63.671 1.00 0.00 TIP3 H +ATOM 56492 H2 TIP3 10742 -7.872 6.862 -65.140 1.00 0.00 TIP3 H +ATOM 56493 OH2 TIP3 10743 -17.396 7.101 -52.668 1.00 0.00 TIP3 O +ATOM 56494 H1 TIP3 10743 -17.343 7.746 -51.941 1.00 0.00 TIP3 H +ATOM 56495 H2 TIP3 10743 -18.334 7.183 -52.903 1.00 0.00 TIP3 H +ATOM 56496 OH2 TIP3 10744 -10.641 13.018 -60.955 1.00 0.00 TIP3 O +ATOM 56497 H1 TIP3 10744 -10.187 13.385 -60.191 1.00 0.00 TIP3 H +ATOM 56498 H2 TIP3 10744 -11.177 13.757 -61.286 1.00 0.00 TIP3 H +ATOM 56499 OH2 TIP3 10745 -16.437 13.252 -51.167 1.00 0.00 TIP3 O +ATOM 56500 H1 TIP3 10745 -16.160 12.864 -52.012 1.00 0.00 TIP3 H +ATOM 56501 H2 TIP3 10745 -17.198 12.705 -50.912 1.00 0.00 TIP3 H +ATOM 56502 OH2 TIP3 10746 -4.685 -2.300 -64.863 1.00 0.00 TIP3 O +ATOM 56503 H1 TIP3 10746 -5.524 -2.004 -64.494 1.00 0.00 TIP3 H +ATOM 56504 H2 TIP3 10746 -4.326 -1.400 -65.094 1.00 0.00 TIP3 H +ATOM 56505 OH2 TIP3 10747 -16.612 6.901 -62.707 1.00 0.00 TIP3 O +ATOM 56506 H1 TIP3 10747 -17.083 7.601 -63.183 1.00 0.00 TIP3 H +ATOM 56507 H2 TIP3 10747 -17.175 6.110 -62.808 1.00 0.00 TIP3 H +ATOM 56508 OH2 TIP3 10748 -3.586 12.366 65.998 1.00 0.00 TIP3 O +ATOM 56509 H1 TIP3 10748 -3.366 13.291 66.212 1.00 0.00 TIP3 H +ATOM 56510 H2 TIP3 10748 -2.677 11.992 66.023 1.00 0.00 TIP3 H +ATOM 56511 OH2 TIP3 10749 -20.610 9.219 -53.674 1.00 0.00 TIP3 O +ATOM 56512 H1 TIP3 10749 -20.994 9.081 -54.553 1.00 0.00 TIP3 H +ATOM 56513 H2 TIP3 10749 -20.447 8.275 -53.449 1.00 0.00 TIP3 H +ATOM 56514 OH2 TIP3 10750 -20.691 11.979 -56.905 1.00 0.00 TIP3 O +ATOM 56515 H1 TIP3 10750 -19.760 11.740 -57.004 1.00 0.00 TIP3 H +ATOM 56516 H2 TIP3 10750 -20.579 12.859 -56.511 1.00 0.00 TIP3 H +ATOM 56517 OH2 TIP3 10751 -2.564 12.659 -51.267 1.00 0.00 TIP3 O +ATOM 56518 H1 TIP3 10751 -2.653 11.693 -51.195 1.00 0.00 TIP3 H +ATOM 56519 H2 TIP3 10751 -3.367 12.937 -50.788 1.00 0.00 TIP3 H +ATOM 56520 OH2 TIP3 10752 -11.439 12.262 -52.527 1.00 0.00 TIP3 O +ATOM 56521 H1 TIP3 10752 -11.503 13.015 -51.898 1.00 0.00 TIP3 H +ATOM 56522 H2 TIP3 10752 -12.257 11.847 -52.147 1.00 0.00 TIP3 H +ATOM 56523 OH2 TIP3 10753 -11.183 15.924 -62.597 1.00 0.00 TIP3 O +ATOM 56524 H1 TIP3 10753 -11.240 15.949 -63.572 1.00 0.00 TIP3 H +ATOM 56525 H2 TIP3 10753 -11.120 16.867 -62.358 1.00 0.00 TIP3 H +ATOM 56526 OH2 TIP3 10754 -17.521 14.814 -60.698 1.00 0.00 TIP3 O +ATOM 56527 H1 TIP3 10754 -17.359 14.397 -59.819 1.00 0.00 TIP3 H +ATOM 56528 H2 TIP3 10754 -18.369 14.398 -60.940 1.00 0.00 TIP3 H +ATOM 56529 OH2 TIP3 10755 -8.159 15.198 -65.590 1.00 0.00 TIP3 O +ATOM 56530 H1 TIP3 10755 -7.711 14.442 -66.035 1.00 0.00 TIP3 H +ATOM 56531 H2 TIP3 10755 -8.120 14.914 -64.660 1.00 0.00 TIP3 H +ATOM 56532 OH2 TIP3 10756 -8.419 15.079 -62.769 1.00 0.00 TIP3 O +ATOM 56533 H1 TIP3 10756 -9.379 15.176 -62.610 1.00 0.00 TIP3 H +ATOM 56534 H2 TIP3 10756 -8.212 14.289 -62.259 1.00 0.00 TIP3 H +ATOM 56535 OH2 TIP3 10757 -5.505 4.239 -50.739 1.00 0.00 TIP3 O +ATOM 56536 H1 TIP3 10757 -5.967 4.597 -51.515 1.00 0.00 TIP3 H +ATOM 56537 H2 TIP3 10757 -5.412 3.303 -51.037 1.00 0.00 TIP3 H +ATOM 56538 OH2 TIP3 10758 -18.356 10.602 -52.742 1.00 0.00 TIP3 O +ATOM 56539 H1 TIP3 10758 -18.061 10.210 -51.889 1.00 0.00 TIP3 H +ATOM 56540 H2 TIP3 10758 -19.172 10.109 -52.957 1.00 0.00 TIP3 H +ATOM 56541 OH2 TIP3 10759 -15.556 -1.042 -56.781 1.00 0.00 TIP3 O +ATOM 56542 H1 TIP3 10759 -16.459 -1.130 -57.165 1.00 0.00 TIP3 H +ATOM 56543 H2 TIP3 10759 -15.680 -0.189 -56.325 1.00 0.00 TIP3 H +ATOM 56544 OH2 TIP3 10760 -10.952 -1.434 -53.508 1.00 0.00 TIP3 O +ATOM 56545 H1 TIP3 10760 -10.507 -1.722 -52.688 1.00 0.00 TIP3 H +ATOM 56546 H2 TIP3 10760 -11.906 -1.409 -53.290 1.00 0.00 TIP3 H +ATOM 56547 OH2 TIP3 10761 -7.711 2.701 -52.515 1.00 0.00 TIP3 O +ATOM 56548 H1 TIP3 10761 -8.283 2.330 -51.806 1.00 0.00 TIP3 H +ATOM 56549 H2 TIP3 10761 -7.970 3.615 -52.686 1.00 0.00 TIP3 H +ATOM 56550 OH2 TIP3 10762 -6.884 7.342 65.816 1.00 0.00 TIP3 O +ATOM 56551 H1 TIP3 10762 -7.008 7.180 64.874 1.00 0.00 TIP3 H +ATOM 56552 H2 TIP3 10762 -6.068 7.886 65.810 1.00 0.00 TIP3 H +ATOM 56553 OH2 TIP3 10763 -11.340 1.306 -66.076 1.00 0.00 TIP3 O +ATOM 56554 H1 TIP3 10763 -11.595 1.334 -65.142 1.00 0.00 TIP3 H +ATOM 56555 H2 TIP3 10763 -11.575 0.382 -66.231 1.00 0.00 TIP3 H +ATOM 56556 OH2 TIP3 10764 -15.715 3.798 -55.446 1.00 0.00 TIP3 O +ATOM 56557 H1 TIP3 10764 -16.351 4.046 -54.760 1.00 0.00 TIP3 H +ATOM 56558 H2 TIP3 10764 -15.451 4.640 -55.868 1.00 0.00 TIP3 H +ATOM 56559 OH2 TIP3 10765 -16.059 4.427 -61.414 1.00 0.00 TIP3 O +ATOM 56560 H1 TIP3 10765 -16.609 3.856 -60.858 1.00 0.00 TIP3 H +ATOM 56561 H2 TIP3 10765 -15.181 4.025 -61.293 1.00 0.00 TIP3 H +ATOM 56562 OH2 TIP3 10766 -10.010 4.588 -61.954 1.00 0.00 TIP3 O +ATOM 56563 H1 TIP3 10766 -10.369 5.439 -62.298 1.00 0.00 TIP3 H +ATOM 56564 H2 TIP3 10766 -9.307 4.377 -62.598 1.00 0.00 TIP3 H +ATOM 56565 OH2 TIP3 10767 -11.004 4.826 -50.475 1.00 0.00 TIP3 O +ATOM 56566 H1 TIP3 10767 -11.471 4.009 -50.182 1.00 0.00 TIP3 H +ATOM 56567 H2 TIP3 10767 -10.146 4.724 -50.028 1.00 0.00 TIP3 H +ATOM 56568 OH2 TIP3 10768 -8.809 4.116 -59.111 1.00 0.00 TIP3 O +ATOM 56569 H1 TIP3 10768 -9.334 4.658 -59.721 1.00 0.00 TIP3 H +ATOM 56570 H2 TIP3 10768 -8.859 3.253 -59.554 1.00 0.00 TIP3 H +ATOM 56571 OH2 TIP3 10769 -17.950 4.211 -53.870 1.00 0.00 TIP3 O +ATOM 56572 H1 TIP3 10769 -17.732 4.604 -53.011 1.00 0.00 TIP3 H +ATOM 56573 H2 TIP3 10769 -18.301 3.345 -53.616 1.00 0.00 TIP3 H +ATOM 56574 OH2 TIP3 10770 -14.451 1.541 65.133 1.00 0.00 TIP3 O +ATOM 56575 H1 TIP3 10770 -14.895 1.206 65.935 1.00 0.00 TIP3 H +ATOM 56576 H2 TIP3 10770 -15.125 2.119 64.750 1.00 0.00 TIP3 H +ATOM 56577 OH2 TIP3 10771 -21.227 1.320 -59.775 1.00 0.00 TIP3 O +ATOM 56578 H1 TIP3 10771 -20.485 1.265 -59.142 1.00 0.00 TIP3 H +ATOM 56579 H2 TIP3 10771 -20.812 1.017 -60.612 1.00 0.00 TIP3 H +ATOM 56580 OH2 TIP3 10772 -19.262 2.842 -63.912 1.00 0.00 TIP3 O +ATOM 56581 H1 TIP3 10772 -19.152 2.894 -64.886 1.00 0.00 TIP3 H +ATOM 56582 H2 TIP3 10772 -20.218 2.616 -63.939 1.00 0.00 TIP3 H +ATOM 56583 OH2 TIP3 10773 -9.669 5.679 -54.474 1.00 0.00 TIP3 O +ATOM 56584 H1 TIP3 10773 -9.432 4.999 -55.140 1.00 0.00 TIP3 H +ATOM 56585 H2 TIP3 10773 -10.271 5.184 -53.892 1.00 0.00 TIP3 H +ATOM 56586 OH2 TIP3 10774 -12.820 0.732 -59.522 1.00 0.00 TIP3 O +ATOM 56587 H1 TIP3 10774 -13.564 1.368 -59.637 1.00 0.00 TIP3 H +ATOM 56588 H2 TIP3 10774 -12.391 1.324 -58.873 1.00 0.00 TIP3 H +ATOM 56589 OH2 TIP3 10775 -18.320 3.052 -60.674 1.00 0.00 TIP3 O +ATOM 56590 H1 TIP3 10775 -19.026 3.369 -61.280 1.00 0.00 TIP3 H +ATOM 56591 H2 TIP3 10775 -17.908 2.381 -61.244 1.00 0.00 TIP3 H +ATOM 56592 OH2 TIP3 10776 -14.419 3.092 -63.454 1.00 0.00 TIP3 O +ATOM 56593 H1 TIP3 10776 -13.661 3.399 -62.938 1.00 0.00 TIP3 H +ATOM 56594 H2 TIP3 10776 -14.837 3.926 -63.764 1.00 0.00 TIP3 H +ATOM 56595 OH2 TIP3 10777 -8.609 1.044 -56.497 1.00 0.00 TIP3 O +ATOM 56596 H1 TIP3 10777 -9.207 0.903 -55.740 1.00 0.00 TIP3 H +ATOM 56597 H2 TIP3 10777 -9.072 0.598 -57.213 1.00 0.00 TIP3 H +ATOM 56598 OH2 TIP3 10778 -15.751 4.574 -65.369 1.00 0.00 TIP3 O +ATOM 56599 H1 TIP3 10778 -16.332 4.133 -66.007 1.00 0.00 TIP3 H +ATOM 56600 H2 TIP3 10778 -15.003 4.671 -65.978 1.00 0.00 TIP3 H +ATOM 56601 OH2 TIP3 10779 -5.466 16.684 -50.074 1.00 0.00 TIP3 O +ATOM 56602 H1 TIP3 10779 -5.132 16.957 -50.948 1.00 0.00 TIP3 H +ATOM 56603 H2 TIP3 10779 -4.702 16.916 -49.511 1.00 0.00 TIP3 H +ATOM 56604 OH2 TIP3 10780 -17.711 9.081 -50.536 1.00 0.00 TIP3 O +ATOM 56605 H1 TIP3 10780 -16.949 9.249 -49.956 1.00 0.00 TIP3 H +ATOM 56606 H2 TIP3 10780 -18.456 9.032 -49.903 1.00 0.00 TIP3 H +ATOM 56607 OH2 TIP3 10781 -11.225 4.345 -57.789 1.00 0.00 TIP3 O +ATOM 56608 H1 TIP3 10781 -11.136 3.641 -58.429 1.00 0.00 TIP3 H +ATOM 56609 H2 TIP3 10781 -11.921 4.035 -57.177 1.00 0.00 TIP3 H +ATOM 56610 OH2 TIP3 10782 -16.710 0.516 -61.346 1.00 0.00 TIP3 O +ATOM 56611 H1 TIP3 10782 -17.053 -0.394 -61.388 1.00 0.00 TIP3 H +ATOM 56612 H2 TIP3 10782 -15.912 0.492 -61.882 1.00 0.00 TIP3 H +ATOM 56613 OH2 TIP3 10783 -13.112 2.572 -55.159 1.00 0.00 TIP3 O +ATOM 56614 H1 TIP3 10783 -13.759 3.267 -55.391 1.00 0.00 TIP3 H +ATOM 56615 H2 TIP3 10783 -12.445 3.135 -54.734 1.00 0.00 TIP3 H +ATOM 56616 OH2 TIP3 10784 -12.479 8.869 -63.550 1.00 0.00 TIP3 O +ATOM 56617 H1 TIP3 10784 -13.279 8.342 -63.760 1.00 0.00 TIP3 H +ATOM 56618 H2 TIP3 10784 -12.681 9.088 -62.613 1.00 0.00 TIP3 H +ATOM 56619 OH2 TIP3 10785 -5.275 8.334 -54.810 1.00 0.00 TIP3 O +ATOM 56620 H1 TIP3 10785 -4.682 8.608 -55.543 1.00 0.00 TIP3 H +ATOM 56621 H2 TIP3 10785 -6.091 8.142 -55.322 1.00 0.00 TIP3 H +ATOM 56622 OH2 TIP3 10786 -8.714 1.737 -65.330 1.00 0.00 TIP3 O +ATOM 56623 H1 TIP3 10786 -9.594 1.943 -65.676 1.00 0.00 TIP3 H +ATOM 56624 H2 TIP3 10786 -8.315 2.598 -65.100 1.00 0.00 TIP3 H +ATOM 56625 OH2 TIP3 10787 -10.856 9.298 -52.343 1.00 0.00 TIP3 O +ATOM 56626 H1 TIP3 10787 -11.339 8.767 -51.696 1.00 0.00 TIP3 H +ATOM 56627 H2 TIP3 10787 -11.323 10.137 -52.277 1.00 0.00 TIP3 H +ATOM 56628 OH2 TIP3 10788 -7.907 3.777 -63.803 1.00 0.00 TIP3 O +ATOM 56629 H1 TIP3 10788 -7.030 3.476 -63.460 1.00 0.00 TIP3 H +ATOM 56630 H2 TIP3 10788 -7.715 4.544 -64.353 1.00 0.00 TIP3 H +ATOM 56631 OH2 TIP3 10789 -17.473 8.377 -58.004 1.00 0.00 TIP3 O +ATOM 56632 H1 TIP3 10789 -16.701 8.284 -58.595 1.00 0.00 TIP3 H +ATOM 56633 H2 TIP3 10789 -17.264 7.620 -57.417 1.00 0.00 TIP3 H +ATOM 56634 OH2 TIP3 10790 -10.338 10.383 -64.515 1.00 0.00 TIP3 O +ATOM 56635 H1 TIP3 10790 -10.667 11.272 -64.257 1.00 0.00 TIP3 H +ATOM 56636 H2 TIP3 10790 -11.071 9.796 -64.226 1.00 0.00 TIP3 H +ATOM 56637 OH2 TIP3 10791 -20.391 6.757 -52.595 1.00 0.00 TIP3 O +ATOM 56638 H1 TIP3 10791 -20.220 6.295 -51.752 1.00 0.00 TIP3 H +ATOM 56639 H2 TIP3 10791 -20.991 6.144 -53.053 1.00 0.00 TIP3 H +ATOM 56640 OH2 TIP3 10792 -13.376 6.302 -50.451 1.00 0.00 TIP3 O +ATOM 56641 H1 TIP3 10792 -13.688 6.000 -51.319 1.00 0.00 TIP3 H +ATOM 56642 H2 TIP3 10792 -12.455 5.961 -50.484 1.00 0.00 TIP3 H +ATOM 56643 OH2 TIP3 10793 -8.625 11.715 -52.457 1.00 0.00 TIP3 O +ATOM 56644 H1 TIP3 10793 -9.571 11.781 -52.689 1.00 0.00 TIP3 H +ATOM 56645 H2 TIP3 10793 -8.750 11.959 -51.511 1.00 0.00 TIP3 H +ATOM 56646 OH2 TIP3 10794 -3.174 3.954 -63.813 1.00 0.00 TIP3 O +ATOM 56647 H1 TIP3 10794 -3.468 3.472 -64.618 1.00 0.00 TIP3 H +ATOM 56648 H2 TIP3 10794 -2.900 4.767 -64.273 1.00 0.00 TIP3 H +ATOM 56649 OH2 TIP3 10795 -2.987 9.711 -51.291 1.00 0.00 TIP3 O +ATOM 56650 H1 TIP3 10795 -3.903 9.828 -51.622 1.00 0.00 TIP3 H +ATOM 56651 H2 TIP3 10795 -2.459 9.638 -52.115 1.00 0.00 TIP3 H +ATOM 56652 OH2 TIP3 10796 -4.657 12.611 -63.662 1.00 0.00 TIP3 O +ATOM 56653 H1 TIP3 10796 -5.133 11.803 -63.451 1.00 0.00 TIP3 H +ATOM 56654 H2 TIP3 10796 -4.372 12.481 -64.584 1.00 0.00 TIP3 H +ATOM 56655 OH2 TIP3 10797 -7.508 7.458 -56.535 1.00 0.00 TIP3 O +ATOM 56656 H1 TIP3 10797 -8.440 7.254 -56.737 1.00 0.00 TIP3 H +ATOM 56657 H2 TIP3 10797 -7.050 6.764 -57.063 1.00 0.00 TIP3 H +ATOM 56658 OH2 TIP3 10798 -14.996 11.809 -60.461 1.00 0.00 TIP3 O +ATOM 56659 H1 TIP3 10798 -14.500 12.617 -60.678 1.00 0.00 TIP3 H +ATOM 56660 H2 TIP3 10798 -15.860 12.028 -60.831 1.00 0.00 TIP3 H +ATOM 56661 OH2 TIP3 10799 -19.224 6.706 -66.007 1.00 0.00 TIP3 O +ATOM 56662 H1 TIP3 10799 -18.627 7.247 -65.458 1.00 0.00 TIP3 H +ATOM 56663 H2 TIP3 10799 -20.088 6.877 -65.587 1.00 0.00 TIP3 H +ATOM 56664 OH2 TIP3 10800 -13.607 9.479 -61.041 1.00 0.00 TIP3 O +ATOM 56665 H1 TIP3 10800 -13.932 10.382 -60.839 1.00 0.00 TIP3 H +ATOM 56666 H2 TIP3 10800 -14.239 8.947 -60.512 1.00 0.00 TIP3 H +ATOM 56667 OH2 TIP3 10801 -13.103 13.643 -54.629 1.00 0.00 TIP3 O +ATOM 56668 H1 TIP3 10801 -12.700 14.514 -54.745 1.00 0.00 TIP3 H +ATOM 56669 H2 TIP3 10801 -12.600 13.290 -53.867 1.00 0.00 TIP3 H +ATOM 56670 OH2 TIP3 10802 -14.870 14.445 -61.332 1.00 0.00 TIP3 O +ATOM 56671 H1 TIP3 10802 -15.841 14.587 -61.259 1.00 0.00 TIP3 H +ATOM 56672 H2 TIP3 10802 -14.518 15.325 -61.116 1.00 0.00 TIP3 H +ATOM 56673 OH2 TIP3 10803 -9.603 9.632 -54.923 1.00 0.00 TIP3 O +ATOM 56674 H1 TIP3 10803 -9.971 9.395 -54.037 1.00 0.00 TIP3 H +ATOM 56675 H2 TIP3 10803 -9.025 8.872 -55.123 1.00 0.00 TIP3 H +ATOM 56676 OH2 TIP3 10804 -7.336 10.658 -65.851 1.00 0.00 TIP3 O +ATOM 56677 H1 TIP3 10804 -6.993 10.234 -65.039 1.00 0.00 TIP3 H +ATOM 56678 H2 TIP3 10804 -8.276 10.560 -65.648 1.00 0.00 TIP3 H +ATOM 56679 OH2 TIP3 10805 -6.713 14.178 -52.450 1.00 0.00 TIP3 O +ATOM 56680 H1 TIP3 10805 -7.485 13.794 -52.917 1.00 0.00 TIP3 H +ATOM 56681 H2 TIP3 10805 -6.561 14.941 -53.056 1.00 0.00 TIP3 H +ATOM 56682 OH2 TIP3 10806 -2.800 15.098 -65.557 1.00 0.00 TIP3 O +ATOM 56683 H1 TIP3 10806 -2.090 15.767 -65.682 1.00 0.00 TIP3 H +ATOM 56684 H2 TIP3 10806 -3.504 15.703 -65.237 1.00 0.00 TIP3 H +ATOM 56685 OH2 TIP3 10807 -18.705 1.479 -53.068 1.00 0.00 TIP3 O +ATOM 56686 H1 TIP3 10807 -19.610 1.839 -53.076 1.00 0.00 TIP3 H +ATOM 56687 H2 TIP3 10807 -18.819 0.639 -52.595 1.00 0.00 TIP3 H +ATOM 56688 OH2 TIP3 10808 -6.496 9.322 -63.553 1.00 0.00 TIP3 O +ATOM 56689 H1 TIP3 10808 -6.679 8.485 -63.071 1.00 0.00 TIP3 H +ATOM 56690 H2 TIP3 10808 -5.532 9.364 -63.412 1.00 0.00 TIP3 H +ATOM 56691 OH2 TIP3 10809 -19.128 13.204 -54.658 1.00 0.00 TIP3 O +ATOM 56692 H1 TIP3 10809 -18.706 12.334 -54.615 1.00 0.00 TIP3 H +ATOM 56693 H2 TIP3 10809 -18.821 13.572 -53.815 1.00 0.00 TIP3 H +ATOM 56694 OH2 TIP3 10810 -13.519 11.489 64.692 1.00 0.00 TIP3 O +ATOM 56695 H1 TIP3 10810 -12.644 11.138 64.427 1.00 0.00 TIP3 H +ATOM 56696 H2 TIP3 10810 -13.440 11.670 65.634 1.00 0.00 TIP3 H +ATOM 56697 OH2 TIP3 10811 -14.410 11.401 -64.793 1.00 0.00 TIP3 O +ATOM 56698 H1 TIP3 10811 -14.152 11.037 -63.937 1.00 0.00 TIP3 H +ATOM 56699 H2 TIP3 10811 -14.348 12.378 -64.600 1.00 0.00 TIP3 H +ATOM 56700 OH2 TIP3 10812 -17.838 8.599 -64.478 1.00 0.00 TIP3 O +ATOM 56701 H1 TIP3 10812 -18.538 8.987 -63.907 1.00 0.00 TIP3 H +ATOM 56702 H2 TIP3 10812 -17.310 9.385 -64.694 1.00 0.00 TIP3 H +ATOM 56703 OH2 TIP3 10813 -10.002 1.270 -53.972 1.00 0.00 TIP3 O +ATOM 56704 H1 TIP3 10813 -9.149 1.277 -53.504 1.00 0.00 TIP3 H +ATOM 56705 H2 TIP3 10813 -10.302 0.359 -53.821 1.00 0.00 TIP3 H +ATOM 56706 OH2 TIP3 10814 -9.269 0.840 -62.911 1.00 0.00 TIP3 O +ATOM 56707 H1 TIP3 10814 -8.995 1.202 -63.790 1.00 0.00 TIP3 H +ATOM 56708 H2 TIP3 10814 -8.573 1.272 -62.393 1.00 0.00 TIP3 H +ATOM 56709 OH2 TIP3 10815 -11.631 12.942 -64.056 1.00 0.00 TIP3 O +ATOM 56710 H1 TIP3 10815 -12.414 13.529 -64.017 1.00 0.00 TIP3 H +ATOM 56711 H2 TIP3 10815 -11.135 13.373 -64.800 1.00 0.00 TIP3 H +ATOM 56712 OH2 TIP3 10816 -11.809 2.400 -62.126 1.00 0.00 TIP3 O +ATOM 56713 H1 TIP3 10816 -11.243 3.197 -62.172 1.00 0.00 TIP3 H +ATOM 56714 H2 TIP3 10816 -12.360 2.608 -61.344 1.00 0.00 TIP3 H +ATOM 56715 OH2 TIP3 10817 -11.448 3.592 -52.959 1.00 0.00 TIP3 O +ATOM 56716 H1 TIP3 10817 -11.374 4.168 -52.177 1.00 0.00 TIP3 H +ATOM 56717 H2 TIP3 10817 -10.747 2.925 -52.910 1.00 0.00 TIP3 H +ATOM 56718 OH2 TIP3 10818 -10.880 -0.266 -61.211 1.00 0.00 TIP3 O +ATOM 56719 H1 TIP3 10818 -11.417 0.410 -60.727 1.00 0.00 TIP3 H +ATOM 56720 H2 TIP3 10818 -10.354 0.402 -61.752 1.00 0.00 TIP3 H +ATOM 56721 OH2 TIP3 10819 -14.171 14.000 -63.952 1.00 0.00 TIP3 O +ATOM 56722 H1 TIP3 10819 -14.008 14.689 -64.646 1.00 0.00 TIP3 H +ATOM 56723 H2 TIP3 10819 -14.460 14.508 -63.177 1.00 0.00 TIP3 H +ATOM 56724 OH2 TIP3 10820 -15.475 0.754 -64.645 1.00 0.00 TIP3 O +ATOM 56725 H1 TIP3 10820 -15.621 1.601 -64.167 1.00 0.00 TIP3 H +ATOM 56726 H2 TIP3 10820 -14.566 0.573 -64.342 1.00 0.00 TIP3 H +ATOM 56727 OH2 TIP3 10821 -5.017 1.948 -51.950 1.00 0.00 TIP3 O +ATOM 56728 H1 TIP3 10821 -5.997 1.869 -52.037 1.00 0.00 TIP3 H +ATOM 56729 H2 TIP3 10821 -4.842 1.491 -52.788 1.00 0.00 TIP3 H +ATOM 56730 OH2 TIP3 10822 -6.685 5.276 -58.119 1.00 0.00 TIP3 O +ATOM 56731 H1 TIP3 10822 -7.457 4.761 -58.432 1.00 0.00 TIP3 H +ATOM 56732 H2 TIP3 10822 -6.135 4.590 -57.682 1.00 0.00 TIP3 H +ATOM 56733 OH2 TIP3 10823 -17.265 11.135 -65.489 1.00 0.00 TIP3 O +ATOM 56734 H1 TIP3 10823 -16.619 11.804 -65.216 1.00 0.00 TIP3 H +ATOM 56735 H2 TIP3 10823 -16.791 10.731 -66.241 1.00 0.00 TIP3 H +ATOM 56736 OH2 TIP3 10824 -19.054 3.970 65.944 1.00 0.00 TIP3 O +ATOM 56737 H1 TIP3 10824 -18.946 4.939 66.034 1.00 0.00 TIP3 H +ATOM 56738 H2 TIP3 10824 -19.891 3.873 65.470 1.00 0.00 TIP3 H +ATOM 56739 OH2 TIP3 10825 -5.607 14.524 -56.601 1.00 0.00 TIP3 O +ATOM 56740 H1 TIP3 10825 -5.669 15.324 -57.176 1.00 0.00 TIP3 H +ATOM 56741 H2 TIP3 10825 -4.703 14.653 -56.218 1.00 0.00 TIP3 H +ATOM 56742 OH2 TIP3 10826 -18.115 -1.364 -57.625 1.00 0.00 TIP3 O +ATOM 56743 H1 TIP3 10826 -18.251 -1.334 -58.601 1.00 0.00 TIP3 H +ATOM 56744 H2 TIP3 10826 -18.531 -2.228 -57.421 1.00 0.00 TIP3 H +ATOM 56745 OH2 TIP3 10827 -19.187 12.589 -61.480 1.00 0.00 TIP3 O +ATOM 56746 H1 TIP3 10827 -20.049 13.008 -61.583 1.00 0.00 TIP3 H +ATOM 56747 H2 TIP3 10827 -18.728 12.978 -62.235 1.00 0.00 TIP3 H +ATOM 56748 OH2 TIP3 10828 -19.967 15.218 -50.233 1.00 0.00 TIP3 O +ATOM 56749 H1 TIP3 10828 -19.344 15.012 -49.515 1.00 0.00 TIP3 H +ATOM 56750 H2 TIP3 10828 -20.353 14.350 -50.456 1.00 0.00 TIP3 H +ATOM 56751 OH2 TIP3 10829 -15.347 14.053 -48.587 1.00 0.00 TIP3 O +ATOM 56752 H1 TIP3 10829 -14.465 13.696 -48.385 1.00 0.00 TIP3 H +ATOM 56753 H2 TIP3 10829 -15.283 13.871 -49.563 1.00 0.00 TIP3 H +ATOM 56754 OH2 TIP3 10830 -10.797 13.509 65.875 1.00 0.00 TIP3 O +ATOM 56755 H1 TIP3 10830 -11.759 13.572 65.642 1.00 0.00 TIP3 H +ATOM 56756 H2 TIP3 10830 -10.568 12.899 65.168 1.00 0.00 TIP3 H +ATOM 56757 OH2 TIP3 10831 -8.622 12.452 -49.926 1.00 0.00 TIP3 O +ATOM 56758 H1 TIP3 10831 -9.116 11.671 -49.574 1.00 0.00 TIP3 H +ATOM 56759 H2 TIP3 10831 -8.066 12.662 -49.144 1.00 0.00 TIP3 H +ATOM 56760 OH2 TIP3 10832 -6.577 13.321 65.392 1.00 0.00 TIP3 O +ATOM 56761 H1 TIP3 10832 -6.256 12.496 65.791 1.00 0.00 TIP3 H +ATOM 56762 H2 TIP3 10832 -5.878 13.561 64.785 1.00 0.00 TIP3 H +ATOM 56763 OH2 TIP3 10833 -20.082 8.989 -49.214 1.00 0.00 TIP3 O +ATOM 56764 H1 TIP3 10833 -19.904 8.082 -49.510 1.00 0.00 TIP3 H +ATOM 56765 H2 TIP3 10833 -20.788 9.243 -49.835 1.00 0.00 TIP3 H +ATOM 56766 OH2 TIP3 10834 -15.709 9.290 65.279 1.00 0.00 TIP3 O +ATOM 56767 H1 TIP3 10834 -15.884 8.376 65.539 1.00 0.00 TIP3 H +ATOM 56768 H2 TIP3 10834 -15.551 9.235 64.323 1.00 0.00 TIP3 H +ATOM 56769 OH2 TIP3 10835 -13.321 8.990 -49.899 1.00 0.00 TIP3 O +ATOM 56770 H1 TIP3 10835 -13.689 9.367 -50.728 1.00 0.00 TIP3 H +ATOM 56771 H2 TIP3 10835 -13.308 8.013 -50.023 1.00 0.00 TIP3 H +ATOM 56772 OH2 TIP3 10836 -11.100 10.211 65.186 1.00 0.00 TIP3 O +ATOM 56773 H1 TIP3 10836 -10.574 10.506 65.963 1.00 0.00 TIP3 H +ATOM 56774 H2 TIP3 10836 -10.477 9.573 64.786 1.00 0.00 TIP3 H +ATOM 56775 OH2 TIP3 10837 -7.635 8.877 -52.360 1.00 0.00 TIP3 O +ATOM 56776 H1 TIP3 10837 -6.842 9.420 -52.527 1.00 0.00 TIP3 H +ATOM 56777 H2 TIP3 10837 -8.357 9.517 -52.453 1.00 0.00 TIP3 H +ATOM 56778 OH2 TIP3 10838 -19.101 6.195 -49.865 1.00 0.00 TIP3 O +ATOM 56779 H1 TIP3 10838 -18.712 5.320 -49.951 1.00 0.00 TIP3 H +ATOM 56780 H2 TIP3 10838 -19.342 6.231 -48.929 1.00 0.00 TIP3 H +ATOM 56781 OH2 TIP3 10839 -14.416 7.342 -64.830 1.00 0.00 TIP3 O +ATOM 56782 H1 TIP3 10839 -15.011 6.866 -64.215 1.00 0.00 TIP3 H +ATOM 56783 H2 TIP3 10839 -14.179 6.605 -65.451 1.00 0.00 TIP3 H +ATOM 56784 OH2 TIP3 10840 -15.229 5.146 -52.510 1.00 0.00 TIP3 O +ATOM 56785 H1 TIP3 10840 -15.779 5.908 -52.273 1.00 0.00 TIP3 H +ATOM 56786 H2 TIP3 10840 -14.785 5.485 -53.308 1.00 0.00 TIP3 H +ATOM 56787 OH2 TIP3 10841 -13.340 5.703 65.613 1.00 0.00 TIP3 O +ATOM 56788 H1 TIP3 10841 -13.599 5.341 64.751 1.00 0.00 TIP3 H +ATOM 56789 H2 TIP3 10841 -12.373 5.544 65.699 1.00 0.00 TIP3 H +ATOM 56790 OH2 TIP3 10842 -10.107 7.733 -49.127 1.00 0.00 TIP3 O +ATOM 56791 H1 TIP3 10842 -9.151 7.646 -49.248 1.00 0.00 TIP3 H +ATOM 56792 H2 TIP3 10842 -10.320 6.944 -48.607 1.00 0.00 TIP3 H +ATOM 56793 OH2 TIP3 10843 -4.477 8.252 65.244 1.00 0.00 TIP3 O +ATOM 56794 H1 TIP3 10843 -4.119 7.661 64.574 1.00 0.00 TIP3 H +ATOM 56795 H2 TIP3 10843 -3.970 9.068 65.086 1.00 0.00 TIP3 H +ATOM 56796 OH2 TIP3 10844 -14.807 2.509 -51.473 1.00 0.00 TIP3 O +ATOM 56797 H1 TIP3 10844 -14.693 1.848 -52.183 1.00 0.00 TIP3 H +ATOM 56798 H2 TIP3 10844 -14.869 3.345 -51.979 1.00 0.00 TIP3 H +ATOM 56799 OH2 TIP3 10845 -14.429 0.773 -53.910 1.00 0.00 TIP3 O +ATOM 56800 H1 TIP3 10845 -13.918 1.340 -54.555 1.00 0.00 TIP3 H +ATOM 56801 H2 TIP3 10845 -15.332 0.871 -54.282 1.00 0.00 TIP3 H +ATOM 56802 OH2 TIP3 10846 -12.668 6.622 -53.390 1.00 0.00 TIP3 O +ATOM 56803 H1 TIP3 10846 -12.246 6.167 -54.147 1.00 0.00 TIP3 H +ATOM 56804 H2 TIP3 10846 -13.262 7.183 -53.939 1.00 0.00 TIP3 H +ATOM 56805 OH2 TIP3 10847 -8.490 4.102 -48.725 1.00 0.00 TIP3 O +ATOM 56806 H1 TIP3 10847 -8.167 3.207 -48.916 1.00 0.00 TIP3 H +ATOM 56807 H2 TIP3 10847 -7.665 4.622 -48.676 1.00 0.00 TIP3 H +ATOM 56808 OH2 TIP3 10848 -7.148 6.990 -50.498 1.00 0.00 TIP3 O +ATOM 56809 H1 TIP3 10848 -7.412 7.680 -51.143 1.00 0.00 TIP3 H +ATOM 56810 H2 TIP3 10848 -6.185 6.954 -50.671 1.00 0.00 TIP3 H +ATOM 56811 OH2 TIP3 10849 -16.314 3.697 -49.450 1.00 0.00 TIP3 O +ATOM 56812 H1 TIP3 10849 -17.110 3.213 -49.755 1.00 0.00 TIP3 H +ATOM 56813 H2 TIP3 10849 -15.701 3.439 -50.167 1.00 0.00 TIP3 H +ATOM 56814 OH2 TIP3 10850 -13.640 -1.705 -53.513 1.00 0.00 TIP3 O +ATOM 56815 H1 TIP3 10850 -13.794 -0.728 -53.621 1.00 0.00 TIP3 H +ATOM 56816 H2 TIP3 10850 -14.374 -1.989 -54.089 1.00 0.00 TIP3 H +ATOM 56817 OH2 TIP3 10851 -12.318 2.625 -49.856 1.00 0.00 TIP3 O +ATOM 56818 H1 TIP3 10851 -12.698 2.464 -48.976 1.00 0.00 TIP3 H +ATOM 56819 H2 TIP3 10851 -13.091 2.463 -50.424 1.00 0.00 TIP3 H +ATOM 56820 OH2 TIP3 10852 -9.631 1.878 -50.712 1.00 0.00 TIP3 O +ATOM 56821 H1 TIP3 10852 -10.599 1.877 -50.685 1.00 0.00 TIP3 H +ATOM 56822 H2 TIP3 10852 -9.367 1.152 -50.110 1.00 0.00 TIP3 H +ATOM 56823 OH2 TIP3 10853 -8.226 0.440 -48.904 1.00 0.00 TIP3 O +ATOM 56824 H1 TIP3 10853 -8.001 -0.516 -48.897 1.00 0.00 TIP3 H +ATOM 56825 H2 TIP3 10853 -8.171 0.823 -48.012 1.00 0.00 TIP3 H +ATOM 56826 OH2 TIP3 10854 -18.261 1.733 -49.735 1.00 0.00 TIP3 O +ATOM 56827 H1 TIP3 10854 -18.066 1.005 -50.355 1.00 0.00 TIP3 H +ATOM 56828 H2 TIP3 10854 -18.422 1.247 -48.908 1.00 0.00 TIP3 H +ATOM 56829 OH2 TIP3 10855 -13.524 -2.375 -50.869 1.00 0.00 TIP3 O +ATOM 56830 H1 TIP3 10855 -12.664 -2.840 -50.817 1.00 0.00 TIP3 H +ATOM 56831 H2 TIP3 10855 -13.478 -1.983 -51.764 1.00 0.00 TIP3 H +ATOM 56832 OH2 TIP3 10856 -13.005 -0.660 -48.695 1.00 0.00 TIP3 O +ATOM 56833 H1 TIP3 10856 -13.264 -1.181 -49.483 1.00 0.00 TIP3 H +ATOM 56834 H2 TIP3 10856 -13.594 0.115 -48.778 1.00 0.00 TIP3 H +ATOM 56835 OH2 TIP3 10857 -13.415 16.728 -65.106 1.00 0.00 TIP3 O +ATOM 56836 H1 TIP3 10857 -12.561 16.254 -65.215 1.00 0.00 TIP3 H +ATOM 56837 H2 TIP3 10857 -13.642 16.708 -66.032 1.00 0.00 TIP3 H +ATOM 56838 OH2 TIP3 10858 -20.035 10.760 66.250 1.00 0.00 TIP3 O +ATOM 56839 H1 TIP3 10858 -19.097 10.965 66.433 1.00 0.00 TIP3 H +ATOM 56840 H2 TIP3 10858 -19.903 10.308 65.410 1.00 0.00 TIP3 H +ATOM 56841 OH2 TIP3 10859 -21.215 16.194 -61.116 1.00 0.00 TIP3 O +ATOM 56842 H1 TIP3 10859 -21.974 15.715 -61.517 1.00 0.00 TIP3 H +ATOM 56843 H2 TIP3 10859 -20.960 15.577 -60.406 1.00 0.00 TIP3 H +ATOM 56844 OH2 TIP3 10860 -20.452 14.386 -59.206 1.00 0.00 TIP3 O +ATOM 56845 H1 TIP3 10860 -20.739 13.488 -59.012 1.00 0.00 TIP3 H +ATOM 56846 H2 TIP3 10860 -20.127 14.714 -58.350 1.00 0.00 TIP3 H +ATOM 56847 OH2 TIP3 10861 -2.925 15.156 -56.307 1.00 0.00 TIP3 O +ATOM 56848 H1 TIP3 10861 -2.825 15.280 -55.351 1.00 0.00 TIP3 H +ATOM 56849 H2 TIP3 10861 -2.197 15.722 -56.616 1.00 0.00 TIP3 H +ATOM 56850 OH2 TIP3 10862 -3.334 14.771 -53.354 1.00 0.00 TIP3 O +ATOM 56851 H1 TIP3 10862 -3.756 13.978 -53.729 1.00 0.00 TIP3 H +ATOM 56852 H2 TIP3 10862 -2.832 14.354 -52.630 1.00 0.00 TIP3 H +ATOM 56853 OH2 TIP3 10863 -4.954 10.763 -49.247 1.00 0.00 TIP3 O +ATOM 56854 H1 TIP3 10863 -5.589 10.351 -48.621 1.00 0.00 TIP3 H +ATOM 56855 H2 TIP3 10863 -4.421 11.155 -48.501 1.00 0.00 TIP3 H +ATOM 56856 OH2 TIP3 10864 -3.531 8.791 -63.312 1.00 0.00 TIP3 O +ATOM 56857 H1 TIP3 10864 -2.694 9.229 -63.046 1.00 0.00 TIP3 H +ATOM 56858 H2 TIP3 10864 -3.601 8.154 -62.559 1.00 0.00 TIP3 H +ATOM 56859 OH2 TIP3 10865 -3.174 6.797 -61.555 1.00 0.00 TIP3 O +ATOM 56860 H1 TIP3 10865 -3.956 6.439 -61.067 1.00 0.00 TIP3 H +ATOM 56861 H2 TIP3 10865 -2.712 7.070 -60.725 1.00 0.00 TIP3 H +ATOM 56862 OH2 TIP3 10866 -3.420 9.592 -56.347 1.00 0.00 TIP3 O +ATOM 56863 H1 TIP3 10866 -2.716 9.066 -56.786 1.00 0.00 TIP3 H +ATOM 56864 H2 TIP3 10866 -3.172 10.499 -56.556 1.00 0.00 TIP3 H +ATOM 56865 OH2 TIP3 10867 -4.894 12.462 -54.106 1.00 0.00 TIP3 O +ATOM 56866 H1 TIP3 10867 -5.557 12.895 -53.554 1.00 0.00 TIP3 H +ATOM 56867 H2 TIP3 10867 -5.440 12.064 -54.807 1.00 0.00 TIP3 H +ATOM 56868 OH2 TIP3 10868 -2.859 6.780 -65.025 1.00 0.00 TIP3 O +ATOM 56869 H1 TIP3 10868 -3.569 7.157 -65.556 1.00 0.00 TIP3 H +ATOM 56870 H2 TIP3 10868 -2.960 7.349 -64.232 1.00 0.00 TIP3 H +ATOM 56871 OH2 TIP3 10869 -4.924 3.890 65.900 1.00 0.00 TIP3 O +ATOM 56872 H1 TIP3 10869 -4.211 4.384 65.470 1.00 0.00 TIP3 H +ATOM 56873 H2 TIP3 10869 -4.598 2.994 65.646 1.00 0.00 TIP3 H +ATOM 56874 OH2 TIP3 10870 -5.428 5.344 -60.797 1.00 0.00 TIP3 O +ATOM 56875 H1 TIP3 10870 -5.504 4.378 -60.831 1.00 0.00 TIP3 H +ATOM 56876 H2 TIP3 10870 -5.566 5.566 -59.847 1.00 0.00 TIP3 H +ATOM 56877 OH2 TIP3 10871 -20.374 7.536 -56.694 1.00 0.00 TIP3 O +ATOM 56878 H1 TIP3 10871 -20.212 7.384 -57.653 1.00 0.00 TIP3 H +ATOM 56879 H2 TIP3 10871 -19.489 7.276 -56.355 1.00 0.00 TIP3 H +ATOM 56880 OH2 TIP3 10872 -4.514 7.369 -51.074 1.00 0.00 TIP3 O +ATOM 56881 H1 TIP3 10872 -3.939 6.577 -50.928 1.00 0.00 TIP3 H +ATOM 56882 H2 TIP3 10872 -3.852 8.086 -51.043 1.00 0.00 TIP3 H +ATOM 56883 OH2 TIP3 10873 -3.015 5.197 -50.462 1.00 0.00 TIP3 O +ATOM 56884 H1 TIP3 10873 -3.906 4.808 -50.587 1.00 0.00 TIP3 H +ATOM 56885 H2 TIP3 10873 -2.456 4.398 -50.492 1.00 0.00 TIP3 H +ATOM 56886 OH2 TIP3 10874 -5.244 1.350 64.971 1.00 0.00 TIP3 O +ATOM 56887 H1 TIP3 10874 -4.703 1.012 65.719 1.00 0.00 TIP3 H +ATOM 56888 H2 TIP3 10874 -6.062 0.880 65.190 1.00 0.00 TIP3 H +ATOM 56889 OH2 TIP3 10875 -5.756 3.039 -62.341 1.00 0.00 TIP3 O +ATOM 56890 H1 TIP3 10875 -5.495 2.096 -62.190 1.00 0.00 TIP3 H +ATOM 56891 H2 TIP3 10875 -4.924 3.388 -62.701 1.00 0.00 TIP3 H +ATOM 56892 OH2 TIP3 10876 -5.014 3.531 -56.871 1.00 0.00 TIP3 O +ATOM 56893 H1 TIP3 10876 -4.062 3.770 -56.891 1.00 0.00 TIP3 H +ATOM 56894 H2 TIP3 10876 -5.209 3.651 -55.927 1.00 0.00 TIP3 H +ATOM 56895 OH2 TIP3 10877 -4.972 4.215 -54.106 1.00 0.00 TIP3 O +ATOM 56896 H1 TIP3 10877 -5.872 4.455 -53.789 1.00 0.00 TIP3 H +ATOM 56897 H2 TIP3 10877 -4.560 5.077 -54.328 1.00 0.00 TIP3 H +ATOM 56898 OH2 TIP3 10878 -20.723 2.741 -50.488 1.00 0.00 TIP3 O +ATOM 56899 H1 TIP3 10878 -19.788 2.494 -50.357 1.00 0.00 TIP3 H +ATOM 56900 H2 TIP3 10878 -21.206 1.901 -50.328 1.00 0.00 TIP3 H +ATOM 56901 OH2 TIP3 10879 -2.675 -1.695 -48.765 1.00 0.00 TIP3 O +ATOM 56902 H1 TIP3 10879 -2.325 -2.375 -49.366 1.00 0.00 TIP3 H +ATOM 56903 H2 TIP3 10879 -2.640 -0.913 -49.350 1.00 0.00 TIP3 H +ATOM 56904 OH2 TIP3 10880 -5.269 0.474 -61.522 1.00 0.00 TIP3 O +ATOM 56905 H1 TIP3 10880 -4.693 -0.222 -61.173 1.00 0.00 TIP3 H +ATOM 56906 H2 TIP3 10880 -5.508 0.160 -62.425 1.00 0.00 TIP3 H +ATOM 56907 OH2 TIP3 10881 -19.533 1.046 -57.686 1.00 0.00 TIP3 O +ATOM 56908 H1 TIP3 10881 -19.067 0.209 -57.476 1.00 0.00 TIP3 H +ATOM 56909 H2 TIP3 10881 -18.912 1.718 -57.365 1.00 0.00 TIP3 H +ATOM 56910 OH2 TIP3 10882 -21.271 4.064 -56.678 1.00 0.00 TIP3 O +ATOM 56911 H1 TIP3 10882 -20.706 3.767 -57.422 1.00 0.00 TIP3 H +ATOM 56912 H2 TIP3 10882 -20.757 4.842 -56.414 1.00 0.00 TIP3 H +ATOM 56913 OH2 TIP3 10883 -3.201 0.364 -50.415 1.00 0.00 TIP3 O +ATOM 56914 H1 TIP3 10883 -4.116 0.694 -50.471 1.00 0.00 TIP3 H +ATOM 56915 H2 TIP3 10883 -3.214 -0.208 -51.199 1.00 0.00 TIP3 H +ATOM 56916 OH2 TIP3 10884 -2.960 -0.138 -65.656 1.00 0.00 TIP3 O +ATOM 56917 H1 TIP3 10884 -2.569 -0.445 -66.480 1.00 0.00 TIP3 H +ATOM 56918 H2 TIP3 10884 -2.695 0.812 -65.721 1.00 0.00 TIP3 H +ATOM 56919 OH2 TIP3 10885 -20.788 0.163 -62.160 1.00 0.00 TIP3 O +ATOM 56920 H1 TIP3 10885 -21.682 0.359 -62.510 1.00 0.00 TIP3 H +ATOM 56921 H2 TIP3 10885 -20.348 0.556 -62.931 1.00 0.00 TIP3 H +ATOM 56922 OH2 TIP3 10886 -6.143 15.172 -60.573 1.00 0.00 TIP3 O +ATOM 56923 H1 TIP3 10886 -5.523 14.986 -61.310 1.00 0.00 TIP3 H +ATOM 56924 H2 TIP3 10886 -5.651 15.845 -60.074 1.00 0.00 TIP3 H +ATOM 56925 OH2 TIP3 10887 -20.958 -1.069 -54.308 1.00 0.00 TIP3 O +ATOM 56926 H1 TIP3 10887 -21.621 -1.255 -53.621 1.00 0.00 TIP3 H +ATOM 56927 H2 TIP3 10887 -21.412 -0.393 -54.847 1.00 0.00 TIP3 H +ATOM 56928 OH2 TIP3 10888 -18.718 12.137 -50.126 1.00 0.00 TIP3 O +ATOM 56929 H1 TIP3 10888 -19.525 12.361 -50.625 1.00 0.00 TIP3 H +ATOM 56930 H2 TIP3 10888 -19.052 12.018 -49.243 1.00 0.00 TIP3 H +ATOM 56931 OH2 TIP3 10889 -15.859 13.138 -53.942 1.00 0.00 TIP3 O +ATOM 56932 H1 TIP3 10889 -16.080 14.073 -54.071 1.00 0.00 TIP3 H +ATOM 56933 H2 TIP3 10889 -14.901 13.205 -54.102 1.00 0.00 TIP3 H +ATOM 56934 OH2 TIP3 10890 -11.451 14.801 -50.976 1.00 0.00 TIP3 O +ATOM 56935 H1 TIP3 10890 -11.475 14.229 -50.175 1.00 0.00 TIP3 H +ATOM 56936 H2 TIP3 10890 -10.506 14.964 -51.140 1.00 0.00 TIP3 H +ATOM 56937 OH2 TIP3 10891 -9.158 15.911 -51.702 1.00 0.00 TIP3 O +ATOM 56938 H1 TIP3 10891 -8.441 15.301 -51.857 1.00 0.00 TIP3 H +ATOM 56939 H2 TIP3 10891 -8.877 16.331 -50.861 1.00 0.00 TIP3 H +ATOM 56940 OH2 TIP3 10892 -4.081 -1.533 -52.543 1.00 0.00 TIP3 O +ATOM 56941 H1 TIP3 10892 -4.967 -1.188 -52.821 1.00 0.00 TIP3 H +ATOM 56942 H2 TIP3 10892 -4.048 -2.377 -53.043 1.00 0.00 TIP3 H +ATOM 56943 OH2 TIP3 10893 -18.377 16.408 -53.900 1.00 0.00 TIP3 O +ATOM 56944 H1 TIP3 10893 -19.095 16.941 -54.266 1.00 0.00 TIP3 H +ATOM 56945 H2 TIP3 10893 -18.664 16.218 -52.994 1.00 0.00 TIP3 H +ATOM 56946 OH2 TIP3 10894 -15.933 15.948 -54.821 1.00 0.00 TIP3 O +ATOM 56947 H1 TIP3 10894 -16.815 16.140 -54.419 1.00 0.00 TIP3 H +ATOM 56948 H2 TIP3 10894 -15.958 16.557 -55.581 1.00 0.00 TIP3 H +ATOM 56949 OH2 TIP3 10895 -11.134 15.893 -55.716 1.00 0.00 TIP3 O +ATOM 56950 H1 TIP3 10895 -11.730 16.444 -56.261 1.00 0.00 TIP3 H +ATOM 56951 H2 TIP3 10895 -11.084 16.479 -54.914 1.00 0.00 TIP3 H +ATOM 56952 OH2 TIP3 10896 -8.887 14.656 -54.566 1.00 0.00 TIP3 O +ATOM 56953 H1 TIP3 10896 -9.748 15.071 -54.726 1.00 0.00 TIP3 H +ATOM 56954 H2 TIP3 10896 -8.352 15.480 -54.575 1.00 0.00 TIP3 H +ATOM 56955 OH2 TIP3 10897 -6.385 16.176 -54.410 1.00 0.00 TIP3 O +ATOM 56956 H1 TIP3 10897 -6.346 17.158 -54.556 1.00 0.00 TIP3 H +ATOM 56957 H2 TIP3 10897 -6.096 15.891 -55.288 1.00 0.00 TIP3 H +ATOM 56958 OH2 TIP3 10898 -18.920 14.993 -56.943 1.00 0.00 TIP3 O +ATOM 56959 H1 TIP3 10898 -18.911 14.572 -56.064 1.00 0.00 TIP3 H +ATOM 56960 H2 TIP3 10898 -18.075 14.666 -57.329 1.00 0.00 TIP3 H +ATOM 56961 OH2 TIP3 10899 -16.829 13.761 -58.274 1.00 0.00 TIP3 O +ATOM 56962 H1 TIP3 10899 -16.989 12.830 -58.027 1.00 0.00 TIP3 H +ATOM 56963 H2 TIP3 10899 -15.971 13.924 -57.842 1.00 0.00 TIP3 H +ATOM 56964 OH2 TIP3 10900 -14.142 14.203 -57.401 1.00 0.00 TIP3 O +ATOM 56965 H1 TIP3 10900 -14.138 13.262 -57.660 1.00 0.00 TIP3 H +ATOM 56966 H2 TIP3 10900 -14.229 14.122 -56.435 1.00 0.00 TIP3 H +ATOM 56967 OH2 TIP3 10901 -10.646 -0.180 -58.107 1.00 0.00 TIP3 O +ATOM 56968 H1 TIP3 10901 -11.447 -0.695 -57.944 1.00 0.00 TIP3 H +ATOM 56969 H2 TIP3 10901 -10.171 -0.640 -58.801 1.00 0.00 TIP3 H +ATOM 56970 OH2 TIP3 10902 -5.687 -2.196 -58.368 1.00 0.00 TIP3 O +ATOM 56971 H1 TIP3 10902 -5.014 -1.515 -58.648 1.00 0.00 TIP3 H +ATOM 56972 H2 TIP3 10902 -6.498 -1.666 -58.346 1.00 0.00 TIP3 H +ATOM 56973 OH2 TIP3 10903 -3.861 -0.890 -59.785 1.00 0.00 TIP3 O +ATOM 56974 H1 TIP3 10903 -3.223 -1.392 -60.333 1.00 0.00 TIP3 H +ATOM 56975 H2 TIP3 10903 -3.480 0.016 -59.826 1.00 0.00 TIP3 H +ATOM 56976 OH2 TIP3 10904 -18.422 -1.527 -60.375 1.00 0.00 TIP3 O +ATOM 56977 H1 TIP3 10904 -19.196 -1.608 -60.964 1.00 0.00 TIP3 H +ATOM 56978 H2 TIP3 10904 -18.011 -2.410 -60.489 1.00 0.00 TIP3 H +ATOM 56979 OH2 TIP3 10905 -19.715 -1.702 -64.731 1.00 0.00 TIP3 O +ATOM 56980 H1 TIP3 10905 -19.155 -1.028 -65.191 1.00 0.00 TIP3 H +ATOM 56981 H2 TIP3 10905 -20.197 -1.125 -64.120 1.00 0.00 TIP3 H +ATOM 56982 OH2 TIP3 10906 -14.339 -1.484 -60.493 1.00 0.00 TIP3 O +ATOM 56983 H1 TIP3 10906 -13.708 -0.742 -60.511 1.00 0.00 TIP3 H +ATOM 56984 H2 TIP3 10906 -14.351 -1.668 -59.545 1.00 0.00 TIP3 H +ATOM 56985 OH2 TIP3 10907 -8.502 -1.492 -59.046 1.00 0.00 TIP3 O +ATOM 56986 H1 TIP3 10907 -8.016 -1.316 -59.855 1.00 0.00 TIP3 H +ATOM 56987 H2 TIP3 10907 -8.508 -2.459 -58.852 1.00 0.00 TIP3 H +ATOM 56988 OH2 TIP3 10908 -7.247 -1.709 -63.064 1.00 0.00 TIP3 O +ATOM 56989 H1 TIP3 10908 -7.432 -1.001 -63.712 1.00 0.00 TIP3 H +ATOM 56990 H2 TIP3 10908 -7.324 -2.542 -63.542 1.00 0.00 TIP3 H +ATOM 56991 OH2 TIP3 10909 -19.733 14.234 -63.694 1.00 0.00 TIP3 O +ATOM 56992 H1 TIP3 10909 -20.414 14.213 -64.394 1.00 0.00 TIP3 H +ATOM 56993 H2 TIP3 10909 -19.704 15.187 -63.539 1.00 0.00 TIP3 H +ATOM 56994 OH2 TIP3 10910 -17.945 0.095 66.224 1.00 0.00 TIP3 O +ATOM 56995 H1 TIP3 10910 -17.381 -0.302 65.561 1.00 0.00 TIP3 H +ATOM 56996 H2 TIP3 10910 -17.289 0.632 66.700 1.00 0.00 TIP3 H +ATOM 56997 OH2 TIP3 10911 -12.813 0.424 -63.750 1.00 0.00 TIP3 O +ATOM 56998 H1 TIP3 10911 -12.566 -0.047 -62.956 1.00 0.00 TIP3 H +ATOM 56999 H2 TIP3 10911 -12.735 1.345 -63.401 1.00 0.00 TIP3 H +ATOM 57000 OH2 TIP3 10912 -10.799 15.962 -65.346 1.00 0.00 TIP3 O +ATOM 57001 H1 TIP3 10912 -9.847 15.834 -65.516 1.00 0.00 TIP3 H +ATOM 57002 H2 TIP3 10912 -11.096 15.158 -65.833 1.00 0.00 TIP3 H +ATOM 57003 OH2 TIP3 10913 -4.251 15.034 -62.572 1.00 0.00 TIP3 O +ATOM 57004 H1 TIP3 10913 -4.336 14.231 -63.143 1.00 0.00 TIP3 H +ATOM 57005 H2 TIP3 10913 -4.247 15.745 -63.248 1.00 0.00 TIP3 H +ATOM 57006 OH2 TIP3 10914 -18.563 -0.931 -50.947 1.00 0.00 TIP3 O +ATOM 57007 H1 TIP3 10914 -18.965 -1.760 -50.609 1.00 0.00 TIP3 H +ATOM 57008 H2 TIP3 10914 -17.660 -1.009 -50.564 1.00 0.00 TIP3 H +ATOM 57009 OH2 TIP3 10915 -16.554 -1.510 -49.278 1.00 0.00 TIP3 O +ATOM 57010 H1 TIP3 10915 -15.672 -1.861 -49.485 1.00 0.00 TIP3 H +ATOM 57011 H2 TIP3 10915 -16.953 -2.314 -48.870 1.00 0.00 TIP3 H +ATOM 57012 OH2 TIP3 10916 -18.093 15.391 66.012 1.00 0.00 TIP3 O +ATOM 57013 H1 TIP3 10916 -18.254 15.639 66.932 1.00 0.00 TIP3 H +ATOM 57014 H2 TIP3 10916 -17.221 14.988 66.053 1.00 0.00 TIP3 H +ATOM 57015 OH2 TIP3 10917 -8.136 -2.225 -49.071 1.00 0.00 TIP3 O +ATOM 57016 H1 TIP3 10917 -7.963 -2.842 -48.337 1.00 0.00 TIP3 H +ATOM 57017 H2 TIP3 10917 -7.272 -2.266 -49.550 1.00 0.00 TIP3 H +ATOM 57018 OH2 TIP3 10918 -4.647 14.252 -50.597 1.00 0.00 TIP3 O +ATOM 57019 H1 TIP3 10918 -5.326 14.175 -51.280 1.00 0.00 TIP3 H +ATOM 57020 H2 TIP3 10918 -4.999 15.069 -50.184 1.00 0.00 TIP3 H +ATOM 57021 OH2 TIP3 10919 9.596 7.685 -60.600 1.00 0.00 TIP3 O +ATOM 57022 H1 TIP3 10919 9.460 8.658 -60.579 1.00 0.00 TIP3 H +ATOM 57023 H2 TIP3 10919 8.793 7.411 -61.093 1.00 0.00 TIP3 H +ATOM 57024 OH2 TIP3 10920 8.680 6.716 -57.034 1.00 0.00 TIP3 O +ATOM 57025 H1 TIP3 10920 8.329 6.230 -56.284 1.00 0.00 TIP3 H +ATOM 57026 H2 TIP3 10920 7.944 6.627 -57.681 1.00 0.00 TIP3 H +ATOM 57027 OH2 TIP3 10921 0.740 6.570 -55.470 1.00 0.00 TIP3 O +ATOM 57028 H1 TIP3 10921 0.841 5.873 -54.798 1.00 0.00 TIP3 H +ATOM 57029 H2 TIP3 10921 1.504 7.136 -55.285 1.00 0.00 TIP3 H +ATOM 57030 OH2 TIP3 10922 12.111 9.841 -58.723 1.00 0.00 TIP3 O +ATOM 57031 H1 TIP3 10922 11.637 9.136 -58.270 1.00 0.00 TIP3 H +ATOM 57032 H2 TIP3 10922 12.082 10.554 -58.057 1.00 0.00 TIP3 H +ATOM 57033 OH2 TIP3 10923 1.609 11.013 -57.013 1.00 0.00 TIP3 O +ATOM 57034 H1 TIP3 10923 1.345 10.123 -57.336 1.00 0.00 TIP3 H +ATOM 57035 H2 TIP3 10923 2.576 10.864 -57.010 1.00 0.00 TIP3 H +ATOM 57036 OH2 TIP3 10924 -1.731 4.516 -61.505 1.00 0.00 TIP3 O +ATOM 57037 H1 TIP3 10924 -2.169 5.390 -61.562 1.00 0.00 TIP3 H +ATOM 57038 H2 TIP3 10924 -2.295 4.017 -62.117 1.00 0.00 TIP3 H +ATOM 57039 OH2 TIP3 10925 -0.375 6.824 -59.267 1.00 0.00 TIP3 O +ATOM 57040 H1 TIP3 10925 -0.670 5.939 -59.007 1.00 0.00 TIP3 H +ATOM 57041 H2 TIP3 10925 -0.213 6.763 -60.209 1.00 0.00 TIP3 H +ATOM 57042 OH2 TIP3 10926 9.242 15.084 -58.443 1.00 0.00 TIP3 O +ATOM 57043 H1 TIP3 10926 9.773 14.359 -58.869 1.00 0.00 TIP3 H +ATOM 57044 H2 TIP3 10926 8.933 14.587 -57.679 1.00 0.00 TIP3 H +ATOM 57045 OH2 TIP3 10927 7.033 9.944 -56.292 1.00 0.00 TIP3 O +ATOM 57046 H1 TIP3 10927 6.893 9.255 -57.001 1.00 0.00 TIP3 H +ATOM 57047 H2 TIP3 10927 7.811 9.552 -55.858 1.00 0.00 TIP3 H +ATOM 57048 OH2 TIP3 10928 15.248 0.939 -55.792 1.00 0.00 TIP3 O +ATOM 57049 H1 TIP3 10928 15.506 1.361 -54.928 1.00 0.00 TIP3 H +ATOM 57050 H2 TIP3 10928 16.119 0.979 -56.204 1.00 0.00 TIP3 H +ATOM 57051 OH2 TIP3 10929 9.927 3.762 -56.227 1.00 0.00 TIP3 O +ATOM 57052 H1 TIP3 10929 10.067 2.800 -56.226 1.00 0.00 TIP3 H +ATOM 57053 H2 TIP3 10929 9.788 3.930 -57.179 1.00 0.00 TIP3 H +ATOM 57054 OH2 TIP3 10930 2.978 1.847 -59.050 1.00 0.00 TIP3 O +ATOM 57055 H1 TIP3 10930 3.141 2.668 -59.580 1.00 0.00 TIP3 H +ATOM 57056 H2 TIP3 10930 2.597 1.309 -59.772 1.00 0.00 TIP3 H +ATOM 57057 OH2 TIP3 10931 10.813 1.855 -60.727 1.00 0.00 TIP3 O +ATOM 57058 H1 TIP3 10931 11.411 1.615 -59.990 1.00 0.00 TIP3 H +ATOM 57059 H2 TIP3 10931 11.320 2.559 -61.161 1.00 0.00 TIP3 H +ATOM 57060 OH2 TIP3 10932 -0.386 4.219 -58.326 1.00 0.00 TIP3 O +ATOM 57061 H1 TIP3 10932 0.317 3.744 -57.861 1.00 0.00 TIP3 H +ATOM 57062 H2 TIP3 10932 -0.220 3.959 -59.245 1.00 0.00 TIP3 H +ATOM 57063 OH2 TIP3 10933 4.470 5.529 -58.974 1.00 0.00 TIP3 O +ATOM 57064 H1 TIP3 10933 5.389 5.300 -58.751 1.00 0.00 TIP3 H +ATOM 57065 H2 TIP3 10933 4.256 4.931 -59.708 1.00 0.00 TIP3 H +ATOM 57066 OH2 TIP3 10934 15.719 2.377 -53.612 1.00 0.00 TIP3 O +ATOM 57067 H1 TIP3 10934 15.172 3.191 -53.677 1.00 0.00 TIP3 H +ATOM 57068 H2 TIP3 10934 15.828 2.298 -52.652 1.00 0.00 TIP3 H +ATOM 57069 OH2 TIP3 10935 1.966 0.762 -55.023 1.00 0.00 TIP3 O +ATOM 57070 H1 TIP3 10935 1.679 1.344 -55.764 1.00 0.00 TIP3 H +ATOM 57071 H2 TIP3 10935 1.292 0.991 -54.338 1.00 0.00 TIP3 H +ATOM 57072 OH2 TIP3 10936 9.253 10.227 -61.461 1.00 0.00 TIP3 O +ATOM 57073 H1 TIP3 10936 8.916 9.912 -62.318 1.00 0.00 TIP3 H +ATOM 57074 H2 TIP3 10936 8.910 11.143 -61.411 1.00 0.00 TIP3 H +ATOM 57075 OH2 TIP3 10937 4.465 8.430 -54.717 1.00 0.00 TIP3 O +ATOM 57076 H1 TIP3 10937 3.757 9.083 -54.563 1.00 0.00 TIP3 H +ATOM 57077 H2 TIP3 10937 5.138 8.972 -55.162 1.00 0.00 TIP3 H +ATOM 57078 OH2 TIP3 10938 12.650 1.309 -58.695 1.00 0.00 TIP3 O +ATOM 57079 H1 TIP3 10938 12.269 0.556 -58.223 1.00 0.00 TIP3 H +ATOM 57080 H2 TIP3 10938 13.155 1.728 -57.997 1.00 0.00 TIP3 H +ATOM 57081 OH2 TIP3 10939 1.550 2.592 -56.946 1.00 0.00 TIP3 O +ATOM 57082 H1 TIP3 10939 2.157 3.312 -56.662 1.00 0.00 TIP3 H +ATOM 57083 H2 TIP3 10939 2.027 2.231 -57.739 1.00 0.00 TIP3 H +ATOM 57084 OH2 TIP3 10940 2.894 10.444 -53.934 1.00 0.00 TIP3 O +ATOM 57085 H1 TIP3 10940 2.860 11.338 -54.313 1.00 0.00 TIP3 H +ATOM 57086 H2 TIP3 10940 2.001 10.362 -53.519 1.00 0.00 TIP3 H +ATOM 57087 OH2 TIP3 10941 -1.069 9.993 -63.196 1.00 0.00 TIP3 O +ATOM 57088 H1 TIP3 10941 -1.193 10.421 -64.065 1.00 0.00 TIP3 H +ATOM 57089 H2 TIP3 10941 -0.903 10.768 -62.633 1.00 0.00 TIP3 H +ATOM 57090 OH2 TIP3 10942 12.598 11.724 -56.400 1.00 0.00 TIP3 O +ATOM 57091 H1 TIP3 10942 11.624 11.827 -56.286 1.00 0.00 TIP3 H +ATOM 57092 H2 TIP3 10942 12.849 12.631 -56.642 1.00 0.00 TIP3 H +ATOM 57093 OH2 TIP3 10943 12.797 -0.021 -54.986 1.00 0.00 TIP3 O +ATOM 57094 H1 TIP3 10943 12.130 0.660 -55.163 1.00 0.00 TIP3 H +ATOM 57095 H2 TIP3 10943 13.589 0.303 -55.448 1.00 0.00 TIP3 H +ATOM 57096 OH2 TIP3 10944 5.833 -1.897 -57.567 1.00 0.00 TIP3 O +ATOM 57097 H1 TIP3 10944 5.659 -2.852 -57.657 1.00 0.00 TIP3 H +ATOM 57098 H2 TIP3 10944 4.965 -1.578 -57.237 1.00 0.00 TIP3 H +ATOM 57099 OH2 TIP3 10945 10.834 13.506 -59.837 1.00 0.00 TIP3 O +ATOM 57100 H1 TIP3 10945 11.238 12.760 -60.331 1.00 0.00 TIP3 H +ATOM 57101 H2 TIP3 10945 11.351 14.259 -60.196 1.00 0.00 TIP3 H +ATOM 57102 OH2 TIP3 10946 12.055 11.411 -61.255 1.00 0.00 TIP3 O +ATOM 57103 H1 TIP3 10946 11.824 10.722 -61.905 1.00 0.00 TIP3 H +ATOM 57104 H2 TIP3 10946 12.089 10.880 -60.444 1.00 0.00 TIP3 H +ATOM 57105 OH2 TIP3 10947 13.755 9.991 -52.804 1.00 0.00 TIP3 O +ATOM 57106 H1 TIP3 10947 13.797 9.321 -53.513 1.00 0.00 TIP3 H +ATOM 57107 H2 TIP3 10947 13.851 10.831 -53.284 1.00 0.00 TIP3 H +ATOM 57108 OH2 TIP3 10948 8.335 7.017 -63.014 1.00 0.00 TIP3 O +ATOM 57109 H1 TIP3 10948 7.463 7.296 -63.364 1.00 0.00 TIP3 H +ATOM 57110 H2 TIP3 10948 8.889 7.000 -63.799 1.00 0.00 TIP3 H +ATOM 57111 OH2 TIP3 10949 8.332 5.462 -66.017 1.00 0.00 TIP3 O +ATOM 57112 H1 TIP3 10949 8.988 5.415 -65.308 1.00 0.00 TIP3 H +ATOM 57113 H2 TIP3 10949 8.463 4.672 -66.553 1.00 0.00 TIP3 H +ATOM 57114 OH2 TIP3 10950 15.564 6.329 -54.817 1.00 0.00 TIP3 O +ATOM 57115 H1 TIP3 10950 14.904 7.054 -54.732 1.00 0.00 TIP3 H +ATOM 57116 H2 TIP3 10950 16.074 6.637 -55.580 1.00 0.00 TIP3 H +ATOM 57117 OH2 TIP3 10951 11.619 6.992 -62.123 1.00 0.00 TIP3 O +ATOM 57118 H1 TIP3 10951 10.878 7.304 -61.542 1.00 0.00 TIP3 H +ATOM 57119 H2 TIP3 10951 12.135 6.427 -61.528 1.00 0.00 TIP3 H +ATOM 57120 OH2 TIP3 10952 11.574 5.247 -52.980 1.00 0.00 TIP3 O +ATOM 57121 H1 TIP3 10952 11.565 6.083 -52.476 1.00 0.00 TIP3 H +ATOM 57122 H2 TIP3 10952 10.948 5.539 -53.677 1.00 0.00 TIP3 H +ATOM 57123 OH2 TIP3 10953 3.170 7.741 -60.172 1.00 0.00 TIP3 O +ATOM 57124 H1 TIP3 10953 2.987 7.344 -61.052 1.00 0.00 TIP3 H +ATOM 57125 H2 TIP3 10953 3.881 7.147 -59.828 1.00 0.00 TIP3 H +ATOM 57126 OH2 TIP3 10954 4.558 11.137 -57.527 1.00 0.00 TIP3 O +ATOM 57127 H1 TIP3 10954 4.564 10.577 -58.320 1.00 0.00 TIP3 H +ATOM 57128 H2 TIP3 10954 5.351 10.771 -57.080 1.00 0.00 TIP3 H +ATOM 57129 OH2 TIP3 10955 3.548 6.469 -56.499 1.00 0.00 TIP3 O +ATOM 57130 H1 TIP3 10955 4.078 6.588 -57.336 1.00 0.00 TIP3 H +ATOM 57131 H2 TIP3 10955 3.958 7.184 -55.972 1.00 0.00 TIP3 H +ATOM 57132 OH2 TIP3 10956 10.004 12.109 -55.779 1.00 0.00 TIP3 O +ATOM 57133 H1 TIP3 10956 9.718 12.700 -55.074 1.00 0.00 TIP3 H +ATOM 57134 H2 TIP3 10956 9.722 11.235 -55.408 1.00 0.00 TIP3 H +ATOM 57135 OH2 TIP3 10957 4.511 10.947 -51.836 1.00 0.00 TIP3 O +ATOM 57136 H1 TIP3 10957 4.062 11.658 -51.334 1.00 0.00 TIP3 H +ATOM 57137 H2 TIP3 10957 3.847 10.734 -52.538 1.00 0.00 TIP3 H +ATOM 57138 OH2 TIP3 10958 10.599 6.301 -64.478 1.00 0.00 TIP3 O +ATOM 57139 H1 TIP3 10958 11.057 6.534 -63.632 1.00 0.00 TIP3 H +ATOM 57140 H2 TIP3 10958 11.013 6.889 -65.148 1.00 0.00 TIP3 H +ATOM 57141 OH2 TIP3 10959 1.472 7.079 -52.732 1.00 0.00 TIP3 O +ATOM 57142 H1 TIP3 10959 1.549 7.754 -52.035 1.00 0.00 TIP3 H +ATOM 57143 H2 TIP3 10959 0.513 7.131 -52.890 1.00 0.00 TIP3 H +ATOM 57144 OH2 TIP3 10960 8.207 13.025 -61.000 1.00 0.00 TIP3 O +ATOM 57145 H1 TIP3 10960 8.644 13.347 -60.204 1.00 0.00 TIP3 H +ATOM 57146 H2 TIP3 10960 7.656 13.775 -61.267 1.00 0.00 TIP3 H +ATOM 57147 OH2 TIP3 10961 2.759 12.991 -51.099 1.00 0.00 TIP3 O +ATOM 57148 H1 TIP3 10961 2.692 12.885 -52.068 1.00 0.00 TIP3 H +ATOM 57149 H2 TIP3 10961 1.850 12.770 -50.823 1.00 0.00 TIP3 H +ATOM 57150 OH2 TIP3 10962 14.287 -2.011 -64.707 1.00 0.00 TIP3 O +ATOM 57151 H1 TIP3 10962 13.379 -1.870 -64.382 1.00 0.00 TIP3 H +ATOM 57152 H2 TIP3 10962 14.540 -1.128 -65.036 1.00 0.00 TIP3 H +ATOM 57153 OH2 TIP3 10963 2.042 6.840 -62.472 1.00 0.00 TIP3 O +ATOM 57154 H1 TIP3 10963 1.921 7.565 -63.118 1.00 0.00 TIP3 H +ATOM 57155 H2 TIP3 10963 1.661 6.085 -62.927 1.00 0.00 TIP3 H +ATOM 57156 OH2 TIP3 10964 15.445 12.878 65.489 1.00 0.00 TIP3 O +ATOM 57157 H1 TIP3 10964 15.564 13.412 66.280 1.00 0.00 TIP3 H +ATOM 57158 H2 TIP3 10964 15.895 12.065 65.831 1.00 0.00 TIP3 H +ATOM 57159 OH2 TIP3 10965 -1.707 9.225 -53.657 1.00 0.00 TIP3 O +ATOM 57160 H1 TIP3 10965 -2.123 9.099 -54.531 1.00 0.00 TIP3 H +ATOM 57161 H2 TIP3 10965 -1.610 8.270 -53.448 1.00 0.00 TIP3 H +ATOM 57162 OH2 TIP3 10966 -1.981 12.107 -57.007 1.00 0.00 TIP3 O +ATOM 57163 H1 TIP3 10966 -1.078 11.735 -56.942 1.00 0.00 TIP3 H +ATOM 57164 H2 TIP3 10966 -1.917 12.817 -56.352 1.00 0.00 TIP3 H +ATOM 57165 OH2 TIP3 10967 16.302 12.653 -51.205 1.00 0.00 TIP3 O +ATOM 57166 H1 TIP3 10967 16.157 11.692 -51.240 1.00 0.00 TIP3 H +ATOM 57167 H2 TIP3 10967 15.414 12.906 -50.848 1.00 0.00 TIP3 H +ATOM 57168 OH2 TIP3 10968 7.235 12.180 -52.393 1.00 0.00 TIP3 O +ATOM 57169 H1 TIP3 10968 7.329 13.002 -51.866 1.00 0.00 TIP3 H +ATOM 57170 H2 TIP3 10968 6.403 11.792 -52.070 1.00 0.00 TIP3 H +ATOM 57171 OH2 TIP3 10969 7.696 15.891 -62.615 1.00 0.00 TIP3 O +ATOM 57172 H1 TIP3 10969 7.583 15.901 -63.581 1.00 0.00 TIP3 H +ATOM 57173 H2 TIP3 10969 7.688 16.834 -62.368 1.00 0.00 TIP3 H +ATOM 57174 OH2 TIP3 10970 1.291 14.878 -60.610 1.00 0.00 TIP3 O +ATOM 57175 H1 TIP3 10970 1.495 14.335 -59.830 1.00 0.00 TIP3 H +ATOM 57176 H2 TIP3 10970 0.587 14.376 -61.054 1.00 0.00 TIP3 H +ATOM 57177 OH2 TIP3 10971 10.702 15.181 -65.598 1.00 0.00 TIP3 O +ATOM 57178 H1 TIP3 10971 11.205 14.441 -66.031 1.00 0.00 TIP3 H +ATOM 57179 H2 TIP3 10971 10.749 14.892 -64.669 1.00 0.00 TIP3 H +ATOM 57180 OH2 TIP3 10972 10.448 15.061 -62.765 1.00 0.00 TIP3 O +ATOM 57181 H1 TIP3 10972 9.491 15.162 -62.585 1.00 0.00 TIP3 H +ATOM 57182 H2 TIP3 10972 10.654 14.303 -62.204 1.00 0.00 TIP3 H +ATOM 57183 OH2 TIP3 10973 13.431 4.098 -50.749 1.00 0.00 TIP3 O +ATOM 57184 H1 TIP3 10973 12.944 4.547 -51.463 1.00 0.00 TIP3 H +ATOM 57185 H2 TIP3 10973 13.398 3.175 -51.040 1.00 0.00 TIP3 H +ATOM 57186 OH2 TIP3 10974 0.555 10.521 -52.738 1.00 0.00 TIP3 O +ATOM 57187 H1 TIP3 10974 0.775 10.145 -51.859 1.00 0.00 TIP3 H +ATOM 57188 H2 TIP3 10974 -0.318 10.128 -52.947 1.00 0.00 TIP3 H +ATOM 57189 OH2 TIP3 10975 3.278 -0.977 -56.818 1.00 0.00 TIP3 O +ATOM 57190 H1 TIP3 10975 2.376 -1.130 -57.179 1.00 0.00 TIP3 H +ATOM 57191 H2 TIP3 10975 3.115 -0.158 -56.316 1.00 0.00 TIP3 H +ATOM 57192 OH2 TIP3 10976 7.893 -1.354 -53.560 1.00 0.00 TIP3 O +ATOM 57193 H1 TIP3 10976 8.283 -2.037 -52.991 1.00 0.00 TIP3 H +ATOM 57194 H2 TIP3 10976 6.907 -1.482 -53.466 1.00 0.00 TIP3 H +ATOM 57195 OH2 TIP3 10977 11.133 2.518 -52.594 1.00 0.00 TIP3 O +ATOM 57196 H1 TIP3 10977 10.633 2.339 -51.769 1.00 0.00 TIP3 H +ATOM 57197 H2 TIP3 10977 11.019 3.469 -52.786 1.00 0.00 TIP3 H +ATOM 57198 OH2 TIP3 10978 11.930 7.351 65.786 1.00 0.00 TIP3 O +ATOM 57199 H1 TIP3 10978 11.921 7.264 64.827 1.00 0.00 TIP3 H +ATOM 57200 H2 TIP3 10978 12.768 7.865 65.827 1.00 0.00 TIP3 H +ATOM 57201 OH2 TIP3 10979 7.779 1.209 -65.865 1.00 0.00 TIP3 O +ATOM 57202 H1 TIP3 10979 7.195 1.347 -65.103 1.00 0.00 TIP3 H +ATOM 57203 H2 TIP3 10979 7.242 0.536 -66.319 1.00 0.00 TIP3 H +ATOM 57204 OH2 TIP3 10980 3.363 3.983 -55.496 1.00 0.00 TIP3 O +ATOM 57205 H1 TIP3 10980 2.600 4.009 -54.885 1.00 0.00 TIP3 H +ATOM 57206 H2 TIP3 10980 3.309 4.861 -55.947 1.00 0.00 TIP3 H +ATOM 57207 OH2 TIP3 10981 3.269 3.831 -60.650 1.00 0.00 TIP3 O +ATOM 57208 H1 TIP3 10981 2.327 3.856 -60.885 1.00 0.00 TIP3 H +ATOM 57209 H2 TIP3 10981 3.694 3.935 -61.525 1.00 0.00 TIP3 H +ATOM 57210 OH2 TIP3 10982 8.927 4.636 -61.921 1.00 0.00 TIP3 O +ATOM 57211 H1 TIP3 10982 8.423 5.416 -62.260 1.00 0.00 TIP3 H +ATOM 57212 H2 TIP3 10982 9.503 4.432 -62.669 1.00 0.00 TIP3 H +ATOM 57213 OH2 TIP3 10983 7.886 4.794 -50.504 1.00 0.00 TIP3 O +ATOM 57214 H1 TIP3 10983 7.375 4.030 -50.159 1.00 0.00 TIP3 H +ATOM 57215 H2 TIP3 10983 8.716 4.753 -49.996 1.00 0.00 TIP3 H +ATOM 57216 OH2 TIP3 10984 9.962 4.072 -59.090 1.00 0.00 TIP3 O +ATOM 57217 H1 TIP3 10984 9.538 4.662 -59.748 1.00 0.00 TIP3 H +ATOM 57218 H2 TIP3 10984 9.952 3.235 -59.580 1.00 0.00 TIP3 H +ATOM 57219 OH2 TIP3 10985 0.975 4.179 -53.900 1.00 0.00 TIP3 O +ATOM 57220 H1 TIP3 10985 1.118 4.600 -53.036 1.00 0.00 TIP3 H +ATOM 57221 H2 TIP3 10985 0.522 3.355 -53.651 1.00 0.00 TIP3 H +ATOM 57222 OH2 TIP3 10986 5.192 2.901 66.390 1.00 0.00 TIP3 O +ATOM 57223 H1 TIP3 10986 5.021 1.971 66.611 1.00 0.00 TIP3 H +ATOM 57224 H2 TIP3 10986 4.798 2.859 65.519 1.00 0.00 TIP3 H +ATOM 57225 OH2 TIP3 10987 -2.303 1.338 -59.860 1.00 0.00 TIP3 O +ATOM 57226 H1 TIP3 10987 -1.643 1.237 -59.142 1.00 0.00 TIP3 H +ATOM 57227 H2 TIP3 10987 -1.877 0.972 -60.657 1.00 0.00 TIP3 H +ATOM 57228 OH2 TIP3 10988 -0.676 2.065 -63.921 1.00 0.00 TIP3 O +ATOM 57229 H1 TIP3 10988 -0.388 2.434 -64.776 1.00 0.00 TIP3 H +ATOM 57230 H2 TIP3 10988 -1.584 2.406 -63.988 1.00 0.00 TIP3 H +ATOM 57231 OH2 TIP3 10989 9.134 5.647 -54.466 1.00 0.00 TIP3 O +ATOM 57232 H1 TIP3 10989 9.461 4.991 -55.119 1.00 0.00 TIP3 H +ATOM 57233 H2 TIP3 10989 8.560 5.125 -53.886 1.00 0.00 TIP3 H +ATOM 57234 OH2 TIP3 10990 5.855 1.628 -59.660 1.00 0.00 TIP3 O +ATOM 57235 H1 TIP3 10990 4.921 1.692 -59.375 1.00 0.00 TIP3 H +ATOM 57236 H2 TIP3 10990 6.347 1.452 -58.844 1.00 0.00 TIP3 H +ATOM 57237 OH2 TIP3 10991 0.584 3.156 -60.759 1.00 0.00 TIP3 O +ATOM 57238 H1 TIP3 10991 -0.220 3.391 -61.270 1.00 0.00 TIP3 H +ATOM 57239 H2 TIP3 10991 0.922 2.372 -61.230 1.00 0.00 TIP3 H +ATOM 57240 OH2 TIP3 10992 4.237 3.020 -63.191 1.00 0.00 TIP3 O +ATOM 57241 H1 TIP3 10992 5.136 3.352 -63.003 1.00 0.00 TIP3 H +ATOM 57242 H2 TIP3 10992 3.990 3.758 -63.800 1.00 0.00 TIP3 H +ATOM 57243 OH2 TIP3 10993 10.314 0.901 -56.441 1.00 0.00 TIP3 O +ATOM 57244 H1 TIP3 10993 9.623 0.939 -55.748 1.00 0.00 TIP3 H +ATOM 57245 H2 TIP3 10993 9.812 0.619 -57.223 1.00 0.00 TIP3 H +ATOM 57246 OH2 TIP3 10994 3.031 4.595 -65.318 1.00 0.00 TIP3 O +ATOM 57247 H1 TIP3 10994 2.494 4.144 -65.992 1.00 0.00 TIP3 H +ATOM 57248 H2 TIP3 10994 3.858 4.657 -65.834 1.00 0.00 TIP3 H +ATOM 57249 OH2 TIP3 10995 13.476 16.529 -50.121 1.00 0.00 TIP3 O +ATOM 57250 H1 TIP3 10995 13.751 16.903 -50.974 1.00 0.00 TIP3 H +ATOM 57251 H2 TIP3 10995 14.169 16.865 -49.533 1.00 0.00 TIP3 H +ATOM 57252 OH2 TIP3 10996 1.157 9.037 -50.541 1.00 0.00 TIP3 O +ATOM 57253 H1 TIP3 10996 1.888 9.244 -49.932 1.00 0.00 TIP3 H +ATOM 57254 H2 TIP3 10996 0.396 9.016 -49.919 1.00 0.00 TIP3 H +ATOM 57255 OH2 TIP3 10997 7.185 4.355 -57.756 1.00 0.00 TIP3 O +ATOM 57256 H1 TIP3 10997 7.771 3.858 -58.322 1.00 0.00 TIP3 H +ATOM 57257 H2 TIP3 10997 7.013 3.789 -57.001 1.00 0.00 TIP3 H +ATOM 57258 OH2 TIP3 10998 2.118 0.565 -61.322 1.00 0.00 TIP3 O +ATOM 57259 H1 TIP3 10998 1.788 -0.353 -61.304 1.00 0.00 TIP3 H +ATOM 57260 H2 TIP3 10998 2.941 0.538 -61.832 1.00 0.00 TIP3 H +ATOM 57261 OH2 TIP3 10999 5.777 2.681 -55.311 1.00 0.00 TIP3 O +ATOM 57262 H1 TIP3 10999 4.995 3.269 -55.323 1.00 0.00 TIP3 H +ATOM 57263 H2 TIP3 10999 6.369 3.138 -54.686 1.00 0.00 TIP3 H +ATOM 57264 OH2 TIP3 11000 6.335 8.996 -63.726 1.00 0.00 TIP3 O +ATOM 57265 H1 TIP3 11000 5.602 8.403 -63.992 1.00 0.00 TIP3 H +ATOM 57266 H2 TIP3 11000 6.174 9.026 -62.756 1.00 0.00 TIP3 H +ATOM 57267 OH2 TIP3 11001 13.646 8.123 -54.901 1.00 0.00 TIP3 O +ATOM 57268 H1 TIP3 11001 14.122 8.668 -55.551 1.00 0.00 TIP3 H +ATOM 57269 H2 TIP3 11001 12.736 8.183 -55.260 1.00 0.00 TIP3 H +ATOM 57270 OH2 TIP3 11002 10.283 1.703 -65.309 1.00 0.00 TIP3 O +ATOM 57271 H1 TIP3 11002 9.360 1.841 -65.636 1.00 0.00 TIP3 H +ATOM 57272 H2 TIP3 11002 10.575 2.614 -65.112 1.00 0.00 TIP3 H +ATOM 57273 OH2 TIP3 11003 7.810 9.252 -52.451 1.00 0.00 TIP3 O +ATOM 57274 H1 TIP3 11003 7.586 8.819 -51.622 1.00 0.00 TIP3 H +ATOM 57275 H2 TIP3 11003 7.639 10.181 -52.269 1.00 0.00 TIP3 H +ATOM 57276 OH2 TIP3 11004 10.975 3.709 -63.825 1.00 0.00 TIP3 O +ATOM 57277 H1 TIP3 11004 11.855 3.597 -63.404 1.00 0.00 TIP3 H +ATOM 57278 H2 TIP3 11004 11.047 4.548 -64.315 1.00 0.00 TIP3 H +ATOM 57279 OH2 TIP3 11005 1.595 8.405 -57.820 1.00 0.00 TIP3 O +ATOM 57280 H1 TIP3 11005 2.161 8.233 -58.606 1.00 0.00 TIP3 H +ATOM 57281 H2 TIP3 11005 1.498 7.509 -57.460 1.00 0.00 TIP3 H +ATOM 57282 OH2 TIP3 11006 8.497 10.407 -64.554 1.00 0.00 TIP3 O +ATOM 57283 H1 TIP3 11006 8.129 11.268 -64.268 1.00 0.00 TIP3 H +ATOM 57284 H2 TIP3 11006 7.743 9.794 -64.334 1.00 0.00 TIP3 H +ATOM 57285 OH2 TIP3 11007 -1.525 6.786 -52.589 1.00 0.00 TIP3 O +ATOM 57286 H1 TIP3 11007 -1.394 6.283 -51.760 1.00 0.00 TIP3 H +ATOM 57287 H2 TIP3 11007 -2.119 6.208 -53.106 1.00 0.00 TIP3 H +ATOM 57288 OH2 TIP3 11008 5.495 6.310 -50.448 1.00 0.00 TIP3 O +ATOM 57289 H1 TIP3 11008 5.158 5.963 -51.290 1.00 0.00 TIP3 H +ATOM 57290 H2 TIP3 11008 6.401 5.948 -50.453 1.00 0.00 TIP3 H +ATOM 57291 OH2 TIP3 11009 10.139 11.842 -52.593 1.00 0.00 TIP3 O +ATOM 57292 H1 TIP3 11009 9.180 11.882 -52.658 1.00 0.00 TIP3 H +ATOM 57293 H2 TIP3 11009 10.224 11.836 -51.620 1.00 0.00 TIP3 H +ATOM 57294 OH2 TIP3 11010 15.733 3.847 -63.987 1.00 0.00 TIP3 O +ATOM 57295 H1 TIP3 11010 15.319 3.528 -64.820 1.00 0.00 TIP3 H +ATOM 57296 H2 TIP3 11010 15.976 4.745 -64.288 1.00 0.00 TIP3 H +ATOM 57297 OH2 TIP3 11011 15.868 9.699 -51.280 1.00 0.00 TIP3 O +ATOM 57298 H1 TIP3 11011 14.946 9.890 -51.601 1.00 0.00 TIP3 H +ATOM 57299 H2 TIP3 11011 16.356 9.637 -52.129 1.00 0.00 TIP3 H +ATOM 57300 OH2 TIP3 11012 14.177 12.671 -63.746 1.00 0.00 TIP3 O +ATOM 57301 H1 TIP3 11012 13.825 11.846 -63.374 1.00 0.00 TIP3 H +ATOM 57302 H2 TIP3 11012 14.437 12.335 -64.620 1.00 0.00 TIP3 H +ATOM 57303 OH2 TIP3 11013 11.380 7.497 -56.555 1.00 0.00 TIP3 O +ATOM 57304 H1 TIP3 11013 10.432 7.305 -56.737 1.00 0.00 TIP3 H +ATOM 57305 H2 TIP3 11013 11.797 6.762 -57.038 1.00 0.00 TIP3 H +ATOM 57306 OH2 TIP3 11014 3.850 11.832 -60.441 1.00 0.00 TIP3 O +ATOM 57307 H1 TIP3 11014 4.331 12.644 -60.687 1.00 0.00 TIP3 H +ATOM 57308 H2 TIP3 11014 3.007 12.030 -60.881 1.00 0.00 TIP3 H +ATOM 57309 OH2 TIP3 11015 -0.363 6.796 -66.039 1.00 0.00 TIP3 O +ATOM 57310 H1 TIP3 11015 0.238 7.330 -65.480 1.00 0.00 TIP3 H +ATOM 57311 H2 TIP3 11015 -1.210 6.872 -65.562 1.00 0.00 TIP3 H +ATOM 57312 OH2 TIP3 11016 5.224 9.502 -61.095 1.00 0.00 TIP3 O +ATOM 57313 H1 TIP3 11016 4.891 10.390 -60.870 1.00 0.00 TIP3 H +ATOM 57314 H2 TIP3 11016 4.664 8.931 -60.528 1.00 0.00 TIP3 H +ATOM 57315 OH2 TIP3 11017 5.712 13.689 -54.505 1.00 0.00 TIP3 O +ATOM 57316 H1 TIP3 11017 6.231 14.434 -54.827 1.00 0.00 TIP3 H +ATOM 57317 H2 TIP3 11017 6.337 13.268 -53.883 1.00 0.00 TIP3 H +ATOM 57318 OH2 TIP3 11018 4.003 14.416 -61.249 1.00 0.00 TIP3 O +ATOM 57319 H1 TIP3 11018 3.040 14.569 -61.376 1.00 0.00 TIP3 H +ATOM 57320 H2 TIP3 11018 4.306 15.343 -61.195 1.00 0.00 TIP3 H +ATOM 57321 OH2 TIP3 11019 9.291 9.636 -54.926 1.00 0.00 TIP3 O +ATOM 57322 H1 TIP3 11019 8.968 9.454 -54.017 1.00 0.00 TIP3 H +ATOM 57323 H2 TIP3 11019 9.907 8.908 -55.091 1.00 0.00 TIP3 H +ATOM 57324 OH2 TIP3 11020 11.451 10.709 -65.809 1.00 0.00 TIP3 O +ATOM 57325 H1 TIP3 11020 11.869 10.237 -65.055 1.00 0.00 TIP3 H +ATOM 57326 H2 TIP3 11020 10.531 10.487 -65.643 1.00 0.00 TIP3 H +ATOM 57327 OH2 TIP3 11021 12.070 14.279 -52.455 1.00 0.00 TIP3 O +ATOM 57328 H1 TIP3 11021 11.392 13.715 -52.883 1.00 0.00 TIP3 H +ATOM 57329 H2 TIP3 11021 12.251 14.919 -53.166 1.00 0.00 TIP3 H +ATOM 57330 OH2 TIP3 11022 16.149 14.952 -65.361 1.00 0.00 TIP3 O +ATOM 57331 H1 TIP3 11022 16.756 15.495 -65.886 1.00 0.00 TIP3 H +ATOM 57332 H2 TIP3 11022 15.260 15.348 -65.422 1.00 0.00 TIP3 H +ATOM 57333 OH2 TIP3 11023 0.144 1.472 -53.071 1.00 0.00 TIP3 O +ATOM 57334 H1 TIP3 11023 -0.747 1.862 -53.054 1.00 0.00 TIP3 H +ATOM 57335 H2 TIP3 11023 0.024 0.644 -52.581 1.00 0.00 TIP3 H +ATOM 57336 OH2 TIP3 11024 12.323 9.348 -63.550 1.00 0.00 TIP3 O +ATOM 57337 H1 TIP3 11024 12.190 8.505 -63.076 1.00 0.00 TIP3 H +ATOM 57338 H2 TIP3 11024 13.304 9.408 -63.531 1.00 0.00 TIP3 H +ATOM 57339 OH2 TIP3 11025 -0.268 13.238 -54.654 1.00 0.00 TIP3 O +ATOM 57340 H1 TIP3 11025 0.141 12.358 -54.621 1.00 0.00 TIP3 H +ATOM 57341 H2 TIP3 11025 0.001 13.582 -53.794 1.00 0.00 TIP3 H +ATOM 57342 OH2 TIP3 11026 5.569 11.851 64.787 1.00 0.00 TIP3 O +ATOM 57343 H1 TIP3 11026 6.151 11.144 64.443 1.00 0.00 TIP3 H +ATOM 57344 H2 TIP3 11026 5.305 11.511 65.675 1.00 0.00 TIP3 H +ATOM 57345 OH2 TIP3 11027 4.582 11.311 -64.917 1.00 0.00 TIP3 O +ATOM 57346 H1 TIP3 11027 4.765 10.794 -64.118 1.00 0.00 TIP3 H +ATOM 57347 H2 TIP3 11027 4.520 12.242 -64.579 1.00 0.00 TIP3 H +ATOM 57348 OH2 TIP3 11028 0.947 8.577 -64.442 1.00 0.00 TIP3 O +ATOM 57349 H1 TIP3 11028 0.305 9.078 -63.898 1.00 0.00 TIP3 H +ATOM 57350 H2 TIP3 11028 1.560 9.292 -64.702 1.00 0.00 TIP3 H +ATOM 57351 OH2 TIP3 11029 8.875 1.301 -54.030 1.00 0.00 TIP3 O +ATOM 57352 H1 TIP3 11029 9.666 1.351 -53.480 1.00 0.00 TIP3 H +ATOM 57353 H2 TIP3 11029 8.533 0.397 -53.915 1.00 0.00 TIP3 H +ATOM 57354 OH2 TIP3 11030 9.721 0.807 -62.913 1.00 0.00 TIP3 O +ATOM 57355 H1 TIP3 11030 9.794 1.315 -63.752 1.00 0.00 TIP3 H +ATOM 57356 H2 TIP3 11030 10.198 1.400 -62.305 1.00 0.00 TIP3 H +ATOM 57357 OH2 TIP3 11031 7.378 13.023 -64.068 1.00 0.00 TIP3 O +ATOM 57358 H1 TIP3 11031 6.487 13.446 -64.034 1.00 0.00 TIP3 H +ATOM 57359 H2 TIP3 11031 7.756 13.463 -64.844 1.00 0.00 TIP3 H +ATOM 57360 OH2 TIP3 11032 7.079 2.401 -62.108 1.00 0.00 TIP3 O +ATOM 57361 H1 TIP3 11032 7.539 3.257 -62.171 1.00 0.00 TIP3 H +ATOM 57362 H2 TIP3 11032 6.516 2.508 -61.316 1.00 0.00 TIP3 H +ATOM 57363 OH2 TIP3 11033 7.405 3.547 -52.961 1.00 0.00 TIP3 O +ATOM 57364 H1 TIP3 11033 7.511 4.158 -52.196 1.00 0.00 TIP3 H +ATOM 57365 H2 TIP3 11033 8.145 2.926 -52.928 1.00 0.00 TIP3 H +ATOM 57366 OH2 TIP3 11034 7.673 -0.384 -61.431 1.00 0.00 TIP3 O +ATOM 57367 H1 TIP3 11034 7.345 0.176 -60.699 1.00 0.00 TIP3 H +ATOM 57368 H2 TIP3 11034 8.362 0.247 -61.756 1.00 0.00 TIP3 H +ATOM 57369 OH2 TIP3 11035 4.778 14.010 -64.085 1.00 0.00 TIP3 O +ATOM 57370 H1 TIP3 11035 4.849 14.808 -64.652 1.00 0.00 TIP3 H +ATOM 57371 H2 TIP3 11035 4.301 14.387 -63.319 1.00 0.00 TIP3 H +ATOM 57372 OH2 TIP3 11036 3.353 0.753 -64.579 1.00 0.00 TIP3 O +ATOM 57373 H1 TIP3 11036 3.294 1.657 -64.193 1.00 0.00 TIP3 H +ATOM 57374 H2 TIP3 11036 4.291 0.587 -64.398 1.00 0.00 TIP3 H +ATOM 57375 OH2 TIP3 11037 13.533 1.460 -52.154 1.00 0.00 TIP3 O +ATOM 57376 H1 TIP3 11037 12.633 1.823 -52.318 1.00 0.00 TIP3 H +ATOM 57377 H2 TIP3 11037 13.865 1.415 -53.064 1.00 0.00 TIP3 H +ATOM 57378 OH2 TIP3 11038 12.170 5.286 -58.164 1.00 0.00 TIP3 O +ATOM 57379 H1 TIP3 11038 11.327 4.844 -58.403 1.00 0.00 TIP3 H +ATOM 57380 H2 TIP3 11038 12.634 4.610 -57.632 1.00 0.00 TIP3 H +ATOM 57381 OH2 TIP3 11039 1.594 11.019 -65.819 1.00 0.00 TIP3 O +ATOM 57382 H1 TIP3 11039 2.053 11.680 -65.238 1.00 0.00 TIP3 H +ATOM 57383 H2 TIP3 11039 2.306 10.594 -66.334 1.00 0.00 TIP3 H +ATOM 57384 OH2 TIP3 11040 0.168 4.075 66.201 1.00 0.00 TIP3 O +ATOM 57385 H1 TIP3 11040 -0.010 5.030 66.107 1.00 0.00 TIP3 H +ATOM 57386 H2 TIP3 11040 -0.664 3.720 65.817 1.00 0.00 TIP3 H +ATOM 57387 OH2 TIP3 11041 13.216 14.633 -56.463 1.00 0.00 TIP3 O +ATOM 57388 H1 TIP3 11041 13.190 15.249 -57.220 1.00 0.00 TIP3 H +ATOM 57389 H2 TIP3 11041 14.185 14.586 -56.313 1.00 0.00 TIP3 H +ATOM 57390 OH2 TIP3 11042 0.751 -1.381 -57.621 1.00 0.00 TIP3 O +ATOM 57391 H1 TIP3 11042 0.586 -1.353 -58.585 1.00 0.00 TIP3 H +ATOM 57392 H2 TIP3 11042 0.345 -2.242 -57.399 1.00 0.00 TIP3 H +ATOM 57393 OH2 TIP3 11043 -0.475 12.696 -61.265 1.00 0.00 TIP3 O +ATOM 57394 H1 TIP3 11043 -1.247 13.079 -61.696 1.00 0.00 TIP3 H +ATOM 57395 H2 TIP3 11043 0.145 12.807 -62.044 1.00 0.00 TIP3 H +ATOM 57396 OH2 TIP3 11044 -1.095 15.111 -50.372 1.00 0.00 TIP3 O +ATOM 57397 H1 TIP3 11044 -0.468 14.755 -49.730 1.00 0.00 TIP3 H +ATOM 57398 H2 TIP3 11044 -1.531 14.268 -50.610 1.00 0.00 TIP3 H +ATOM 57399 OH2 TIP3 11045 3.646 14.157 -48.674 1.00 0.00 TIP3 O +ATOM 57400 H1 TIP3 11045 4.398 13.644 -48.328 1.00 0.00 TIP3 H +ATOM 57401 H2 TIP3 11045 3.593 13.815 -49.591 1.00 0.00 TIP3 H +ATOM 57402 OH2 TIP3 11046 7.211 13.715 65.562 1.00 0.00 TIP3 O +ATOM 57403 H1 TIP3 11046 6.540 13.053 65.282 1.00 0.00 TIP3 H +ATOM 57404 H2 TIP3 11046 7.986 13.212 65.293 1.00 0.00 TIP3 H +ATOM 57405 OH2 TIP3 11047 9.867 12.715 -49.756 1.00 0.00 TIP3 O +ATOM 57406 H1 TIP3 11047 9.766 11.732 -49.739 1.00 0.00 TIP3 H +ATOM 57407 H2 TIP3 11047 10.767 12.695 -49.371 1.00 0.00 TIP3 H +ATOM 57408 OH2 TIP3 11048 12.390 13.439 65.496 1.00 0.00 TIP3 O +ATOM 57409 H1 TIP3 11048 12.559 12.508 65.744 1.00 0.00 TIP3 H +ATOM 57410 H2 TIP3 11048 12.928 13.470 64.706 1.00 0.00 TIP3 H +ATOM 57411 OH2 TIP3 11049 -1.186 9.013 -49.266 1.00 0.00 TIP3 O +ATOM 57412 H1 TIP3 11049 -1.097 8.077 -49.514 1.00 0.00 TIP3 H +ATOM 57413 H2 TIP3 11049 -1.958 9.271 -49.801 1.00 0.00 TIP3 H +ATOM 57414 OH2 TIP3 11050 3.006 9.220 65.119 1.00 0.00 TIP3 O +ATOM 57415 H1 TIP3 11050 3.229 8.437 65.659 1.00 0.00 TIP3 H +ATOM 57416 H2 TIP3 11050 3.526 9.165 64.305 1.00 0.00 TIP3 H +ATOM 57417 OH2 TIP3 11051 5.542 8.987 -49.893 1.00 0.00 TIP3 O +ATOM 57418 H1 TIP3 11051 5.200 9.321 -50.747 1.00 0.00 TIP3 H +ATOM 57419 H2 TIP3 11051 5.559 8.007 -50.002 1.00 0.00 TIP3 H +ATOM 57420 OH2 TIP3 11052 7.888 10.327 65.101 1.00 0.00 TIP3 O +ATOM 57421 H1 TIP3 11052 8.233 10.461 66.006 1.00 0.00 TIP3 H +ATOM 57422 H2 TIP3 11052 8.356 9.518 64.844 1.00 0.00 TIP3 H +ATOM 57423 OH2 TIP3 11053 11.246 8.811 -52.799 1.00 0.00 TIP3 O +ATOM 57424 H1 TIP3 11053 12.015 9.306 -52.433 1.00 0.00 TIP3 H +ATOM 57425 H2 TIP3 11053 10.577 9.401 -52.401 1.00 0.00 TIP3 H +ATOM 57426 OH2 TIP3 11054 -0.222 6.252 -49.823 1.00 0.00 TIP3 O +ATOM 57427 H1 TIP3 11054 0.171 5.374 -49.921 1.00 0.00 TIP3 H +ATOM 57428 H2 TIP3 11054 -0.494 6.245 -48.891 1.00 0.00 TIP3 H +ATOM 57429 OH2 TIP3 11055 4.282 7.408 -64.947 1.00 0.00 TIP3 O +ATOM 57430 H1 TIP3 11055 4.051 6.854 -64.174 1.00 0.00 TIP3 H +ATOM 57431 H2 TIP3 11055 4.737 6.700 -65.459 1.00 0.00 TIP3 H +ATOM 57432 OH2 TIP3 11056 3.612 5.139 -52.526 1.00 0.00 TIP3 O +ATOM 57433 H1 TIP3 11056 3.030 5.873 -52.275 1.00 0.00 TIP3 H +ATOM 57434 H2 TIP3 11056 4.029 5.513 -53.319 1.00 0.00 TIP3 H +ATOM 57435 OH2 TIP3 11057 5.510 5.736 65.537 1.00 0.00 TIP3 O +ATOM 57436 H1 TIP3 11057 5.330 5.346 64.680 1.00 0.00 TIP3 H +ATOM 57437 H2 TIP3 11057 6.462 5.578 65.725 1.00 0.00 TIP3 H +ATOM 57438 OH2 TIP3 11058 8.734 7.720 -49.155 1.00 0.00 TIP3 O +ATOM 57439 H1 TIP3 11058 9.689 7.770 -49.324 1.00 0.00 TIP3 H +ATOM 57440 H2 TIP3 11058 8.600 6.946 -48.584 1.00 0.00 TIP3 H +ATOM 57441 OH2 TIP3 11059 14.330 8.006 65.175 1.00 0.00 TIP3 O +ATOM 57442 H1 TIP3 11059 14.552 7.732 64.284 1.00 0.00 TIP3 H +ATOM 57443 H2 TIP3 11059 14.722 8.925 65.224 1.00 0.00 TIP3 H +ATOM 57444 OH2 TIP3 11060 4.115 2.523 -51.482 1.00 0.00 TIP3 O +ATOM 57445 H1 TIP3 11060 4.134 1.829 -52.166 1.00 0.00 TIP3 H +ATOM 57446 H2 TIP3 11060 4.008 3.340 -52.011 1.00 0.00 TIP3 H +ATOM 57447 OH2 TIP3 11061 4.466 0.869 -53.888 1.00 0.00 TIP3 O +ATOM 57448 H1 TIP3 11061 4.942 1.388 -54.588 1.00 0.00 TIP3 H +ATOM 57449 H2 TIP3 11061 3.557 0.844 -54.263 1.00 0.00 TIP3 H +ATOM 57450 OH2 TIP3 11062 5.991 6.445 -53.631 1.00 0.00 TIP3 O +ATOM 57451 H1 TIP3 11062 6.709 6.262 -54.246 1.00 0.00 TIP3 H +ATOM 57452 H2 TIP3 11062 5.606 7.257 -54.018 1.00 0.00 TIP3 H +ATOM 57453 OH2 TIP3 11063 10.363 4.128 -48.784 1.00 0.00 TIP3 O +ATOM 57454 H1 TIP3 11063 10.687 3.221 -48.791 1.00 0.00 TIP3 H +ATOM 57455 H2 TIP3 11063 11.189 4.640 -48.688 1.00 0.00 TIP3 H +ATOM 57456 OH2 TIP3 11064 11.715 6.947 -50.543 1.00 0.00 TIP3 O +ATOM 57457 H1 TIP3 11064 11.458 7.743 -51.051 1.00 0.00 TIP3 H +ATOM 57458 H2 TIP3 11064 12.678 7.006 -50.678 1.00 0.00 TIP3 H +ATOM 57459 OH2 TIP3 11065 2.485 3.785 -49.551 1.00 0.00 TIP3 O +ATOM 57460 H1 TIP3 11065 1.722 3.195 -49.718 1.00 0.00 TIP3 H +ATOM 57461 H2 TIP3 11065 3.146 3.412 -50.162 1.00 0.00 TIP3 H +ATOM 57462 OH2 TIP3 11066 5.234 -1.658 -53.529 1.00 0.00 TIP3 O +ATOM 57463 H1 TIP3 11066 4.995 -0.699 -53.626 1.00 0.00 TIP3 H +ATOM 57464 H2 TIP3 11066 4.498 -2.049 -54.040 1.00 0.00 TIP3 H +ATOM 57465 OH2 TIP3 11067 6.519 2.584 -49.861 1.00 0.00 TIP3 O +ATOM 57466 H1 TIP3 11067 6.150 2.438 -48.966 1.00 0.00 TIP3 H +ATOM 57467 H2 TIP3 11067 5.710 2.492 -50.402 1.00 0.00 TIP3 H +ATOM 57468 OH2 TIP3 11068 9.184 1.751 -50.786 1.00 0.00 TIP3 O +ATOM 57469 H1 TIP3 11068 8.280 2.058 -50.580 1.00 0.00 TIP3 H +ATOM 57470 H2 TIP3 11068 9.514 1.352 -49.945 1.00 0.00 TIP3 H +ATOM 57471 OH2 TIP3 11069 10.587 0.413 -48.963 1.00 0.00 TIP3 O +ATOM 57472 H1 TIP3 11069 10.823 -0.524 -48.812 1.00 0.00 TIP3 H +ATOM 57473 H2 TIP3 11069 10.591 0.783 -48.049 1.00 0.00 TIP3 H +ATOM 57474 OH2 TIP3 11070 0.566 1.735 -49.754 1.00 0.00 TIP3 O +ATOM 57475 H1 TIP3 11070 0.770 0.975 -50.330 1.00 0.00 TIP3 H +ATOM 57476 H2 TIP3 11070 0.462 1.305 -48.874 1.00 0.00 TIP3 H +ATOM 57477 OH2 TIP3 11071 5.538 -2.170 -50.849 1.00 0.00 TIP3 O +ATOM 57478 H1 TIP3 11071 6.031 -3.017 -50.799 1.00 0.00 TIP3 H +ATOM 57479 H2 TIP3 11071 5.280 -2.178 -51.795 1.00 0.00 TIP3 H +ATOM 57480 OH2 TIP3 11072 5.864 -0.591 -48.745 1.00 0.00 TIP3 O +ATOM 57481 H1 TIP3 11072 5.562 -1.175 -49.482 1.00 0.00 TIP3 H +ATOM 57482 H2 TIP3 11072 5.198 0.129 -48.742 1.00 0.00 TIP3 H +ATOM 57483 OH2 TIP3 11073 5.430 16.164 -65.556 1.00 0.00 TIP3 O +ATOM 57484 H1 TIP3 11073 6.375 16.242 -65.284 1.00 0.00 TIP3 H +ATOM 57485 H2 TIP3 11073 5.224 17.049 -65.829 1.00 0.00 TIP3 H +ATOM 57486 OH2 TIP3 11074 -1.214 10.757 66.222 1.00 0.00 TIP3 O +ATOM 57487 H1 TIP3 11074 -0.285 11.001 66.448 1.00 0.00 TIP3 H +ATOM 57488 H2 TIP3 11074 -1.001 10.294 65.403 1.00 0.00 TIP3 H +ATOM 57489 OH2 TIP3 11075 -2.442 16.224 -61.051 1.00 0.00 TIP3 O +ATOM 57490 H1 TIP3 11075 -3.091 15.681 -61.541 1.00 0.00 TIP3 H +ATOM 57491 H2 TIP3 11075 -2.073 15.572 -60.430 1.00 0.00 TIP3 H +ATOM 57492 OH2 TIP3 11076 -1.704 14.417 -59.128 1.00 0.00 TIP3 O +ATOM 57493 H1 TIP3 11076 -1.717 13.459 -59.046 1.00 0.00 TIP3 H +ATOM 57494 H2 TIP3 11076 -1.231 14.705 -58.321 1.00 0.00 TIP3 H +ATOM 57495 OH2 TIP3 11077 15.983 15.170 -56.299 1.00 0.00 TIP3 O +ATOM 57496 H1 TIP3 11077 16.028 15.299 -55.336 1.00 0.00 TIP3 H +ATOM 57497 H2 TIP3 11077 16.683 15.763 -56.589 1.00 0.00 TIP3 H +ATOM 57498 OH2 TIP3 11078 15.554 14.734 -53.353 1.00 0.00 TIP3 O +ATOM 57499 H1 TIP3 11078 15.074 13.974 -53.743 1.00 0.00 TIP3 H +ATOM 57500 H2 TIP3 11078 16.002 14.285 -52.611 1.00 0.00 TIP3 H +ATOM 57501 OH2 TIP3 11079 14.076 10.406 -48.466 1.00 0.00 TIP3 O +ATOM 57502 H1 TIP3 11079 13.088 10.463 -48.480 1.00 0.00 TIP3 H +ATOM 57503 H2 TIP3 11079 14.353 11.304 -48.193 1.00 0.00 TIP3 H +ATOM 57504 OH2 TIP3 11080 15.206 8.773 -63.008 1.00 0.00 TIP3 O +ATOM 57505 H1 TIP3 11080 16.076 9.194 -63.127 1.00 0.00 TIP3 H +ATOM 57506 H2 TIP3 11080 15.344 8.019 -62.408 1.00 0.00 TIP3 H +ATOM 57507 OH2 TIP3 11081 15.628 6.945 -61.255 1.00 0.00 TIP3 O +ATOM 57508 H1 TIP3 11081 14.846 6.395 -61.010 1.00 0.00 TIP3 H +ATOM 57509 H2 TIP3 11081 16.244 6.821 -60.523 1.00 0.00 TIP3 H +ATOM 57510 OH2 TIP3 11082 15.402 9.573 -56.419 1.00 0.00 TIP3 O +ATOM 57511 H1 TIP3 11082 16.242 9.184 -56.692 1.00 0.00 TIP3 H +ATOM 57512 H2 TIP3 11082 15.552 10.532 -56.510 1.00 0.00 TIP3 H +ATOM 57513 OH2 TIP3 11083 13.997 12.480 -54.106 1.00 0.00 TIP3 O +ATOM 57514 H1 TIP3 11083 13.305 12.795 -53.501 1.00 0.00 TIP3 H +ATOM 57515 H2 TIP3 11083 13.451 12.092 -54.822 1.00 0.00 TIP3 H +ATOM 57516 OH2 TIP3 11084 15.956 6.804 -65.059 1.00 0.00 TIP3 O +ATOM 57517 H1 TIP3 11084 15.294 7.241 -65.621 1.00 0.00 TIP3 H +ATOM 57518 H2 TIP3 11084 15.895 7.419 -64.311 1.00 0.00 TIP3 H +ATOM 57519 OH2 TIP3 11085 14.478 3.804 65.939 1.00 0.00 TIP3 O +ATOM 57520 H1 TIP3 11085 14.556 4.523 65.290 1.00 0.00 TIP3 H +ATOM 57521 H2 TIP3 11085 14.191 3.025 65.413 1.00 0.00 TIP3 H +ATOM 57522 OH2 TIP3 11086 13.592 5.332 -60.663 1.00 0.00 TIP3 O +ATOM 57523 H1 TIP3 11086 13.306 4.428 -60.872 1.00 0.00 TIP3 H +ATOM 57524 H2 TIP3 11086 13.102 5.527 -59.841 1.00 0.00 TIP3 H +ATOM 57525 OH2 TIP3 11087 -1.430 7.501 -56.577 1.00 0.00 TIP3 O +ATOM 57526 H1 TIP3 11087 -1.478 7.368 -57.554 1.00 0.00 TIP3 H +ATOM 57527 H2 TIP3 11087 -0.511 7.220 -56.400 1.00 0.00 TIP3 H +ATOM 57528 OH2 TIP3 11088 14.346 7.337 -51.031 1.00 0.00 TIP3 O +ATOM 57529 H1 TIP3 11088 14.962 6.580 -50.932 1.00 0.00 TIP3 H +ATOM 57530 H2 TIP3 11088 14.939 8.117 -51.050 1.00 0.00 TIP3 H +ATOM 57531 OH2 TIP3 11089 15.850 5.201 -50.510 1.00 0.00 TIP3 O +ATOM 57532 H1 TIP3 11089 14.956 4.804 -50.580 1.00 0.00 TIP3 H +ATOM 57533 H2 TIP3 11089 16.407 4.402 -50.486 1.00 0.00 TIP3 H +ATOM 57534 OH2 TIP3 11090 13.600 1.449 65.116 1.00 0.00 TIP3 O +ATOM 57535 H1 TIP3 11090 14.224 0.904 65.643 1.00 0.00 TIP3 H +ATOM 57536 H2 TIP3 11090 12.822 0.876 65.034 1.00 0.00 TIP3 H +ATOM 57537 OH2 TIP3 11091 13.160 2.967 -62.355 1.00 0.00 TIP3 O +ATOM 57538 H1 TIP3 11091 13.428 2.028 -62.221 1.00 0.00 TIP3 H +ATOM 57539 H2 TIP3 11091 13.985 3.336 -62.718 1.00 0.00 TIP3 H +ATOM 57540 OH2 TIP3 11092 13.734 3.530 -56.778 1.00 0.00 TIP3 O +ATOM 57541 H1 TIP3 11092 14.572 4.036 -56.778 1.00 0.00 TIP3 H +ATOM 57542 H2 TIP3 11092 13.482 3.685 -55.844 1.00 0.00 TIP3 H +ATOM 57543 OH2 TIP3 11093 13.856 4.243 -54.154 1.00 0.00 TIP3 O +ATOM 57544 H1 TIP3 11093 12.971 4.507 -53.809 1.00 0.00 TIP3 H +ATOM 57545 H2 TIP3 11093 14.304 5.111 -54.289 1.00 0.00 TIP3 H +ATOM 57546 OH2 TIP3 11094 -1.842 2.716 -50.525 1.00 0.00 TIP3 O +ATOM 57547 H1 TIP3 11094 -0.912 2.480 -50.323 1.00 0.00 TIP3 H +ATOM 57548 H2 TIP3 11094 -2.336 1.896 -50.307 1.00 0.00 TIP3 H +ATOM 57549 OH2 TIP3 11095 16.202 -1.659 -48.731 1.00 0.00 TIP3 O +ATOM 57550 H1 TIP3 11095 16.486 -2.359 -49.348 1.00 0.00 TIP3 H +ATOM 57551 H2 TIP3 11095 16.207 -0.884 -49.329 1.00 0.00 TIP3 H +ATOM 57552 OH2 TIP3 11096 13.879 0.299 -62.224 1.00 0.00 TIP3 O +ATOM 57553 H1 TIP3 11096 14.110 -0.173 -61.401 1.00 0.00 TIP3 H +ATOM 57554 H2 TIP3 11096 13.335 -0.381 -62.676 1.00 0.00 TIP3 H +ATOM 57555 OH2 TIP3 11097 -0.657 1.035 -57.694 1.00 0.00 TIP3 O +ATOM 57556 H1 TIP3 11097 -0.185 0.213 -57.459 1.00 0.00 TIP3 H +ATOM 57557 H2 TIP3 11097 -0.087 1.716 -57.310 1.00 0.00 TIP3 H +ATOM 57558 OH2 TIP3 11098 -2.356 4.024 -56.616 1.00 0.00 TIP3 O +ATOM 57559 H1 TIP3 11098 -1.857 3.780 -57.422 1.00 0.00 TIP3 H +ATOM 57560 H2 TIP3 11098 -1.940 4.884 -56.453 1.00 0.00 TIP3 H +ATOM 57561 OH2 TIP3 11099 15.656 0.387 -50.425 1.00 0.00 TIP3 O +ATOM 57562 H1 TIP3 11099 14.723 0.674 -50.444 1.00 0.00 TIP3 H +ATOM 57563 H2 TIP3 11099 15.663 -0.185 -51.213 1.00 0.00 TIP3 H +ATOM 57564 OH2 TIP3 11100 15.638 0.273 -65.762 1.00 0.00 TIP3 O +ATOM 57565 H1 TIP3 11100 16.104 -0.389 -66.289 1.00 0.00 TIP3 H +ATOM 57566 H2 TIP3 11100 16.337 0.949 -65.614 1.00 0.00 TIP3 H +ATOM 57567 OH2 TIP3 11101 -2.099 0.291 -62.524 1.00 0.00 TIP3 O +ATOM 57568 H1 TIP3 11101 -3.009 0.514 -62.764 1.00 0.00 TIP3 H +ATOM 57569 H2 TIP3 11101 -1.607 0.737 -63.240 1.00 0.00 TIP3 H +ATOM 57570 OH2 TIP3 11102 12.686 15.240 -60.645 1.00 0.00 TIP3 O +ATOM 57571 H1 TIP3 11102 13.379 14.907 -61.235 1.00 0.00 TIP3 H +ATOM 57572 H2 TIP3 11102 13.188 15.728 -59.971 1.00 0.00 TIP3 H +ATOM 57573 OH2 TIP3 11103 -2.090 -1.040 -54.314 1.00 0.00 TIP3 O +ATOM 57574 H1 TIP3 11103 -2.766 -1.246 -53.634 1.00 0.00 TIP3 H +ATOM 57575 H2 TIP3 11103 -2.567 -0.379 -54.856 1.00 0.00 TIP3 H +ATOM 57576 OH2 TIP3 11104 0.164 12.229 -50.121 1.00 0.00 TIP3 O +ATOM 57577 H1 TIP3 11104 -0.682 12.293 -50.585 1.00 0.00 TIP3 H +ATOM 57578 H2 TIP3 11104 -0.114 11.968 -49.236 1.00 0.00 TIP3 H +ATOM 57579 OH2 TIP3 11105 3.004 13.197 -53.838 1.00 0.00 TIP3 O +ATOM 57580 H1 TIP3 11105 2.755 14.094 -54.101 1.00 0.00 TIP3 H +ATOM 57581 H2 TIP3 11105 3.945 13.239 -54.122 1.00 0.00 TIP3 H +ATOM 57582 OH2 TIP3 11106 7.354 14.591 -50.996 1.00 0.00 TIP3 O +ATOM 57583 H1 TIP3 11106 7.472 14.198 -50.102 1.00 0.00 TIP3 H +ATOM 57584 H2 TIP3 11106 8.283 14.840 -51.194 1.00 0.00 TIP3 H +ATOM 57585 OH2 TIP3 11107 9.656 15.865 -51.708 1.00 0.00 TIP3 O +ATOM 57586 H1 TIP3 11107 10.371 15.226 -51.852 1.00 0.00 TIP3 H +ATOM 57587 H2 TIP3 11107 9.995 16.294 -50.881 1.00 0.00 TIP3 H +ATOM 57588 OH2 TIP3 11108 14.650 -1.576 -52.473 1.00 0.00 TIP3 O +ATOM 57589 H1 TIP3 11108 13.925 -1.200 -52.984 1.00 0.00 TIP3 H +ATOM 57590 H2 TIP3 11108 14.856 -2.381 -52.995 1.00 0.00 TIP3 H +ATOM 57591 OH2 TIP3 11109 0.477 16.413 -53.872 1.00 0.00 TIP3 O +ATOM 57592 H1 TIP3 11109 -0.249 16.910 -54.288 1.00 0.00 TIP3 H +ATOM 57593 H2 TIP3 11109 0.140 16.181 -53.002 1.00 0.00 TIP3 H +ATOM 57594 OH2 TIP3 11110 2.926 15.958 -54.816 1.00 0.00 TIP3 O +ATOM 57595 H1 TIP3 11110 2.042 16.161 -54.424 1.00 0.00 TIP3 H +ATOM 57596 H2 TIP3 11110 2.924 16.564 -55.576 1.00 0.00 TIP3 H +ATOM 57597 OH2 TIP3 11111 7.638 15.846 -55.647 1.00 0.00 TIP3 O +ATOM 57598 H1 TIP3 11111 7.046 16.319 -56.266 1.00 0.00 TIP3 H +ATOM 57599 H2 TIP3 11111 7.567 16.348 -54.804 1.00 0.00 TIP3 H +ATOM 57600 OH2 TIP3 11112 9.882 14.636 -54.537 1.00 0.00 TIP3 O +ATOM 57601 H1 TIP3 11112 9.080 14.899 -55.006 1.00 0.00 TIP3 H +ATOM 57602 H2 TIP3 11112 10.470 15.402 -54.632 1.00 0.00 TIP3 H +ATOM 57603 OH2 TIP3 11113 12.374 16.273 -54.449 1.00 0.00 TIP3 O +ATOM 57604 H1 TIP3 11113 12.558 17.224 -54.640 1.00 0.00 TIP3 H +ATOM 57605 H2 TIP3 11113 12.730 15.855 -55.267 1.00 0.00 TIP3 H +ATOM 57606 OH2 TIP3 11114 -0.089 14.987 -56.926 1.00 0.00 TIP3 O +ATOM 57607 H1 TIP3 11114 -0.115 14.523 -56.068 1.00 0.00 TIP3 H +ATOM 57608 H2 TIP3 11114 0.769 14.668 -57.301 1.00 0.00 TIP3 H +ATOM 57609 OH2 TIP3 11115 2.025 13.776 -58.196 1.00 0.00 TIP3 O +ATOM 57610 H1 TIP3 11115 1.879 12.823 -58.057 1.00 0.00 TIP3 H +ATOM 57611 H2 TIP3 11115 2.918 13.901 -57.818 1.00 0.00 TIP3 H +ATOM 57612 OH2 TIP3 11116 4.621 14.194 -57.402 1.00 0.00 TIP3 O +ATOM 57613 H1 TIP3 11116 4.758 13.258 -57.643 1.00 0.00 TIP3 H +ATOM 57614 H2 TIP3 11116 4.625 14.144 -56.432 1.00 0.00 TIP3 H +ATOM 57615 OH2 TIP3 11117 8.041 -0.113 -58.352 1.00 0.00 TIP3 O +ATOM 57616 H1 TIP3 11117 7.399 -0.730 -57.961 1.00 0.00 TIP3 H +ATOM 57617 H2 TIP3 11117 8.647 -0.702 -58.807 1.00 0.00 TIP3 H +ATOM 57618 OH2 TIP3 11118 13.203 -2.098 -58.211 1.00 0.00 TIP3 O +ATOM 57619 H1 TIP3 11118 13.823 -1.523 -58.719 1.00 0.00 TIP3 H +ATOM 57620 H2 TIP3 11118 12.325 -1.729 -58.429 1.00 0.00 TIP3 H +ATOM 57621 OH2 TIP3 11119 14.881 -0.835 -59.917 1.00 0.00 TIP3 O +ATOM 57622 H1 TIP3 11119 15.523 -1.424 -60.385 1.00 0.00 TIP3 H +ATOM 57623 H2 TIP3 11119 15.415 -0.008 -59.897 1.00 0.00 TIP3 H +ATOM 57624 OH2 TIP3 11120 0.481 -1.497 -60.464 1.00 0.00 TIP3 O +ATOM 57625 H1 TIP3 11120 -0.364 -1.653 -60.931 1.00 0.00 TIP3 H +ATOM 57626 H2 TIP3 11120 0.861 -2.393 -60.506 1.00 0.00 TIP3 H +ATOM 57627 OH2 TIP3 11121 -0.758 -1.710 -64.590 1.00 0.00 TIP3 O +ATOM 57628 H1 TIP3 11121 -0.339 -1.052 -65.205 1.00 0.00 TIP3 H +ATOM 57629 H2 TIP3 11121 -1.395 -1.126 -64.137 1.00 0.00 TIP3 H +ATOM 57630 OH2 TIP3 11122 4.899 -1.627 -60.668 1.00 0.00 TIP3 O +ATOM 57631 H1 TIP3 11122 5.774 -1.214 -60.725 1.00 0.00 TIP3 H +ATOM 57632 H2 TIP3 11122 4.850 -1.705 -59.714 1.00 0.00 TIP3 H +ATOM 57633 OH2 TIP3 11123 10.570 -1.513 -59.014 1.00 0.00 TIP3 O +ATOM 57634 H1 TIP3 11123 10.556 -1.435 -59.966 1.00 0.00 TIP3 H +ATOM 57635 H2 TIP3 11123 10.273 -2.444 -58.853 1.00 0.00 TIP3 H +ATOM 57636 OH2 TIP3 11124 12.226 -1.521 -63.231 1.00 0.00 TIP3 O +ATOM 57637 H1 TIP3 11124 11.538 -0.926 -63.543 1.00 0.00 TIP3 H +ATOM 57638 H2 TIP3 11124 11.851 -2.399 -63.044 1.00 0.00 TIP3 H +ATOM 57639 OH2 TIP3 11125 -1.287 14.339 -63.527 1.00 0.00 TIP3 O +ATOM 57640 H1 TIP3 11125 -1.587 14.282 -64.447 1.00 0.00 TIP3 H +ATOM 57641 H2 TIP3 11125 -0.765 15.149 -63.566 1.00 0.00 TIP3 H +ATOM 57642 OH2 TIP3 11126 0.916 -0.025 66.327 1.00 0.00 TIP3 O +ATOM 57643 H1 TIP3 11126 1.388 -0.272 65.521 1.00 0.00 TIP3 H +ATOM 57644 H2 TIP3 11126 1.572 0.611 66.657 1.00 0.00 TIP3 H +ATOM 57645 OH2 TIP3 11127 6.043 0.386 -63.734 1.00 0.00 TIP3 O +ATOM 57646 H1 TIP3 11127 6.326 -0.064 -62.927 1.00 0.00 TIP3 H +ATOM 57647 H2 TIP3 11127 6.130 1.311 -63.408 1.00 0.00 TIP3 H +ATOM 57648 OH2 TIP3 11128 8.055 15.844 -65.376 1.00 0.00 TIP3 O +ATOM 57649 H1 TIP3 11128 9.017 15.778 -65.528 1.00 0.00 TIP3 H +ATOM 57650 H2 TIP3 11128 7.741 15.094 -65.942 1.00 0.00 TIP3 H +ATOM 57651 OH2 TIP3 11129 14.737 15.025 -62.631 1.00 0.00 TIP3 O +ATOM 57652 H1 TIP3 11129 14.499 14.183 -63.110 1.00 0.00 TIP3 H +ATOM 57653 H2 TIP3 11129 14.414 15.712 -63.228 1.00 0.00 TIP3 H +ATOM 57654 OH2 TIP3 11130 0.306 -0.934 -50.961 1.00 0.00 TIP3 O +ATOM 57655 H1 TIP3 11130 -0.119 -1.745 -50.614 1.00 0.00 TIP3 H +ATOM 57656 H2 TIP3 11130 1.198 -0.998 -50.540 1.00 0.00 TIP3 H +ATOM 57657 OH2 TIP3 11131 2.282 -1.540 -49.248 1.00 0.00 TIP3 O +ATOM 57658 H1 TIP3 11131 3.159 -1.888 -49.493 1.00 0.00 TIP3 H +ATOM 57659 H2 TIP3 11131 1.885 -2.345 -48.865 1.00 0.00 TIP3 H +ATOM 57660 OH2 TIP3 11132 0.847 15.435 66.043 1.00 0.00 TIP3 O +ATOM 57661 H1 TIP3 11132 0.636 15.612 66.970 1.00 0.00 TIP3 H +ATOM 57662 H2 TIP3 11132 1.666 14.941 66.153 1.00 0.00 TIP3 H +ATOM 57663 OH2 TIP3 11133 10.730 -2.259 -49.180 1.00 0.00 TIP3 O +ATOM 57664 H1 TIP3 11133 10.756 -2.704 -48.303 1.00 0.00 TIP3 H +ATOM 57665 H2 TIP3 11133 11.668 -2.312 -49.460 1.00 0.00 TIP3 H +ATOM 57666 OH2 TIP3 11134 13.937 13.771 -50.572 1.00 0.00 TIP3 O +ATOM 57667 H1 TIP3 11134 13.121 13.608 -51.089 1.00 0.00 TIP3 H +ATOM 57668 H2 TIP3 11134 13.779 14.706 -50.328 1.00 0.00 TIP3 H +ATOM 57669 OH2 TIP3 11135 28.448 7.675 -60.621 1.00 0.00 TIP3 O +ATOM 57670 H1 TIP3 11135 28.305 8.642 -60.486 1.00 0.00 TIP3 H +ATOM 57671 H2 TIP3 11135 27.628 7.446 -61.085 1.00 0.00 TIP3 H +ATOM 57672 OH2 TIP3 11136 27.276 6.868 -57.100 1.00 0.00 TIP3 O +ATOM 57673 H1 TIP3 11136 27.213 6.264 -56.352 1.00 0.00 TIP3 H +ATOM 57674 H2 TIP3 11136 26.811 6.406 -57.816 1.00 0.00 TIP3 H +ATOM 57675 OH2 TIP3 11137 19.554 6.609 -55.508 1.00 0.00 TIP3 O +ATOM 57676 H1 TIP3 11137 19.651 5.890 -54.848 1.00 0.00 TIP3 H +ATOM 57677 H2 TIP3 11137 20.333 7.137 -55.261 1.00 0.00 TIP3 H +ATOM 57678 OH2 TIP3 11138 30.954 9.824 -58.740 1.00 0.00 TIP3 O +ATOM 57679 H1 TIP3 11138 30.428 9.147 -58.307 1.00 0.00 TIP3 H +ATOM 57680 H2 TIP3 11138 30.906 10.544 -58.089 1.00 0.00 TIP3 H +ATOM 57681 OH2 TIP3 11139 20.501 11.045 -57.118 1.00 0.00 TIP3 O +ATOM 57682 H1 TIP3 11139 20.263 10.122 -57.301 1.00 0.00 TIP3 H +ATOM 57683 H2 TIP3 11139 21.474 10.932 -57.013 1.00 0.00 TIP3 H +ATOM 57684 OH2 TIP3 11140 17.019 4.523 -61.392 1.00 0.00 TIP3 O +ATOM 57685 H1 TIP3 11140 16.772 5.419 -61.645 1.00 0.00 TIP3 H +ATOM 57686 H2 TIP3 11140 16.697 4.032 -62.171 1.00 0.00 TIP3 H +ATOM 57687 OH2 TIP3 11141 17.915 6.601 -59.377 1.00 0.00 TIP3 O +ATOM 57688 H1 TIP3 11141 18.197 5.781 -58.906 1.00 0.00 TIP3 H +ATOM 57689 H2 TIP3 11141 18.600 6.598 -60.072 1.00 0.00 TIP3 H +ATOM 57690 OH2 TIP3 11142 27.962 14.956 -58.598 1.00 0.00 TIP3 O +ATOM 57691 H1 TIP3 11142 28.663 14.318 -58.868 1.00 0.00 TIP3 H +ATOM 57692 H2 TIP3 11142 27.850 14.710 -57.678 1.00 0.00 TIP3 H +ATOM 57693 OH2 TIP3 11143 25.581 9.159 -56.381 1.00 0.00 TIP3 O +ATOM 57694 H1 TIP3 11143 25.852 8.868 -57.282 1.00 0.00 TIP3 H +ATOM 57695 H2 TIP3 11143 26.454 9.460 -56.073 1.00 0.00 TIP3 H +ATOM 57696 OH2 TIP3 11144 34.105 0.973 -55.916 1.00 0.00 TIP3 O +ATOM 57697 H1 TIP3 11144 34.347 1.527 -55.131 1.00 0.00 TIP3 H +ATOM 57698 H2 TIP3 11144 34.785 1.338 -56.520 1.00 0.00 TIP3 H +ATOM 57699 OH2 TIP3 11145 28.730 3.784 -56.225 1.00 0.00 TIP3 O +ATOM 57700 H1 TIP3 11145 28.907 2.837 -56.182 1.00 0.00 TIP3 H +ATOM 57701 H2 TIP3 11145 28.688 3.899 -57.196 1.00 0.00 TIP3 H +ATOM 57702 OH2 TIP3 11146 21.867 1.857 -59.071 1.00 0.00 TIP3 O +ATOM 57703 H1 TIP3 11146 21.988 2.680 -59.593 1.00 0.00 TIP3 H +ATOM 57704 H2 TIP3 11146 21.449 1.298 -59.758 1.00 0.00 TIP3 H +ATOM 57705 OH2 TIP3 11147 29.610 1.920 -60.628 1.00 0.00 TIP3 O +ATOM 57706 H1 TIP3 11147 30.290 1.608 -60.003 1.00 0.00 TIP3 H +ATOM 57707 H2 TIP3 11147 30.173 2.504 -61.170 1.00 0.00 TIP3 H +ATOM 57708 OH2 TIP3 11148 18.471 4.218 -58.290 1.00 0.00 TIP3 O +ATOM 57709 H1 TIP3 11148 19.201 3.725 -57.861 1.00 0.00 TIP3 H +ATOM 57710 H2 TIP3 11148 18.648 3.901 -59.208 1.00 0.00 TIP3 H +ATOM 57711 OH2 TIP3 11149 23.593 5.805 -58.961 1.00 0.00 TIP3 O +ATOM 57712 H1 TIP3 11149 24.332 5.267 -58.632 1.00 0.00 TIP3 H +ATOM 57713 H2 TIP3 11149 23.149 5.178 -59.568 1.00 0.00 TIP3 H +ATOM 57714 OH2 TIP3 11150 34.582 2.349 -53.623 1.00 0.00 TIP3 O +ATOM 57715 H1 TIP3 11150 34.048 3.169 -53.725 1.00 0.00 TIP3 H +ATOM 57716 H2 TIP3 11150 34.705 2.336 -52.662 1.00 0.00 TIP3 H +ATOM 57717 OH2 TIP3 11151 20.913 0.848 -54.982 1.00 0.00 TIP3 O +ATOM 57718 H1 TIP3 11151 20.533 1.317 -55.749 1.00 0.00 TIP3 H +ATOM 57719 H2 TIP3 11151 20.168 0.924 -54.335 1.00 0.00 TIP3 H +ATOM 57720 OH2 TIP3 11152 28.303 10.277 -61.606 1.00 0.00 TIP3 O +ATOM 57721 H1 TIP3 11152 27.780 9.892 -62.321 1.00 0.00 TIP3 H +ATOM 57722 H2 TIP3 11152 27.781 11.072 -61.373 1.00 0.00 TIP3 H +ATOM 57723 OH2 TIP3 11153 23.308 8.368 -54.711 1.00 0.00 TIP3 O +ATOM 57724 H1 TIP3 11153 22.609 9.035 -54.527 1.00 0.00 TIP3 H +ATOM 57725 H2 TIP3 11153 23.991 8.950 -55.117 1.00 0.00 TIP3 H +ATOM 57726 OH2 TIP3 11154 31.446 1.356 -58.637 1.00 0.00 TIP3 O +ATOM 57727 H1 TIP3 11154 31.140 0.632 -58.099 1.00 0.00 TIP3 H +ATOM 57728 H2 TIP3 11154 32.123 1.814 -58.100 1.00 0.00 TIP3 H +ATOM 57729 OH2 TIP3 11155 20.386 2.645 -57.015 1.00 0.00 TIP3 O +ATOM 57730 H1 TIP3 11155 21.015 3.310 -56.667 1.00 0.00 TIP3 H +ATOM 57731 H2 TIP3 11155 20.913 2.250 -57.761 1.00 0.00 TIP3 H +ATOM 57732 OH2 TIP3 11156 21.749 10.414 -54.014 1.00 0.00 TIP3 O +ATOM 57733 H1 TIP3 11156 21.707 11.352 -54.286 1.00 0.00 TIP3 H +ATOM 57734 H2 TIP3 11156 20.899 10.329 -53.513 1.00 0.00 TIP3 H +ATOM 57735 OH2 TIP3 11157 17.813 9.977 -63.156 1.00 0.00 TIP3 O +ATOM 57736 H1 TIP3 11157 17.505 10.300 -64.037 1.00 0.00 TIP3 H +ATOM 57737 H2 TIP3 11157 17.874 10.833 -62.700 1.00 0.00 TIP3 H +ATOM 57738 OH2 TIP3 11158 31.425 11.722 -56.418 1.00 0.00 TIP3 O +ATOM 57739 H1 TIP3 11158 30.454 11.820 -56.304 1.00 0.00 TIP3 H +ATOM 57740 H2 TIP3 11158 31.671 12.642 -56.637 1.00 0.00 TIP3 H +ATOM 57741 OH2 TIP3 11159 31.692 0.218 -54.780 1.00 0.00 TIP3 O +ATOM 57742 H1 TIP3 11159 30.952 0.796 -55.022 1.00 0.00 TIP3 H +ATOM 57743 H2 TIP3 11159 32.457 0.637 -55.247 1.00 0.00 TIP3 H +ATOM 57744 OH2 TIP3 11160 24.718 -1.886 -57.597 1.00 0.00 TIP3 O +ATOM 57745 H1 TIP3 11160 24.555 -2.845 -57.653 1.00 0.00 TIP3 H +ATOM 57746 H2 TIP3 11160 23.855 -1.570 -57.252 1.00 0.00 TIP3 H +ATOM 57747 OH2 TIP3 11161 29.766 13.471 -59.781 1.00 0.00 TIP3 O +ATOM 57748 H1 TIP3 11161 30.092 12.750 -60.356 1.00 0.00 TIP3 H +ATOM 57749 H2 TIP3 11161 30.200 14.267 -60.172 1.00 0.00 TIP3 H +ATOM 57750 OH2 TIP3 11162 31.070 11.365 -61.268 1.00 0.00 TIP3 O +ATOM 57751 H1 TIP3 11162 30.571 10.768 -61.859 1.00 0.00 TIP3 H +ATOM 57752 H2 TIP3 11162 30.954 10.897 -60.424 1.00 0.00 TIP3 H +ATOM 57753 OH2 TIP3 11163 32.502 10.021 -52.812 1.00 0.00 TIP3 O +ATOM 57754 H1 TIP3 11163 32.669 9.330 -53.491 1.00 0.00 TIP3 H +ATOM 57755 H2 TIP3 11163 32.757 10.836 -53.283 1.00 0.00 TIP3 H +ATOM 57756 OH2 TIP3 11164 26.987 6.865 -63.090 1.00 0.00 TIP3 O +ATOM 57757 H1 TIP3 11164 26.332 7.503 -63.442 1.00 0.00 TIP3 H +ATOM 57758 H2 TIP3 11164 27.731 6.997 -63.700 1.00 0.00 TIP3 H +ATOM 57759 OH2 TIP3 11165 27.099 5.357 -65.962 1.00 0.00 TIP3 O +ATOM 57760 H1 TIP3 11165 27.865 5.447 -65.381 1.00 0.00 TIP3 H +ATOM 57761 H2 TIP3 11165 27.357 4.764 -66.675 1.00 0.00 TIP3 H +ATOM 57762 OH2 TIP3 11166 34.399 6.317 -54.761 1.00 0.00 TIP3 O +ATOM 57763 H1 TIP3 11166 33.753 7.056 -54.744 1.00 0.00 TIP3 H +ATOM 57764 H2 TIP3 11166 34.925 6.563 -55.544 1.00 0.00 TIP3 H +ATOM 57765 OH2 TIP3 11167 30.514 7.014 -62.144 1.00 0.00 TIP3 O +ATOM 57766 H1 TIP3 11167 29.789 7.328 -61.542 1.00 0.00 TIP3 H +ATOM 57767 H2 TIP3 11167 31.010 6.395 -61.566 1.00 0.00 TIP3 H +ATOM 57768 OH2 TIP3 11168 30.389 5.246 -52.949 1.00 0.00 TIP3 O +ATOM 57769 H1 TIP3 11168 30.403 6.106 -52.495 1.00 0.00 TIP3 H +ATOM 57770 H2 TIP3 11168 29.831 5.519 -53.707 1.00 0.00 TIP3 H +ATOM 57771 OH2 TIP3 11169 21.954 7.694 -60.125 1.00 0.00 TIP3 O +ATOM 57772 H1 TIP3 11169 21.798 7.418 -61.062 1.00 0.00 TIP3 H +ATOM 57773 H2 TIP3 11169 22.703 7.101 -59.875 1.00 0.00 TIP3 H +ATOM 57774 OH2 TIP3 11170 23.344 11.094 -57.469 1.00 0.00 TIP3 O +ATOM 57775 H1 TIP3 11170 23.453 10.702 -58.357 1.00 0.00 TIP3 H +ATOM 57776 H2 TIP3 11170 24.185 10.790 -57.080 1.00 0.00 TIP3 H +ATOM 57777 OH2 TIP3 11171 22.433 6.459 -56.462 1.00 0.00 TIP3 O +ATOM 57778 H1 TIP3 11171 22.915 6.569 -57.313 1.00 0.00 TIP3 H +ATOM 57779 H2 TIP3 11171 22.833 7.190 -55.943 1.00 0.00 TIP3 H +ATOM 57780 OH2 TIP3 11172 28.869 12.102 -55.833 1.00 0.00 TIP3 O +ATOM 57781 H1 TIP3 11172 28.560 12.764 -55.193 1.00 0.00 TIP3 H +ATOM 57782 H2 TIP3 11172 28.586 11.254 -55.424 1.00 0.00 TIP3 H +ATOM 57783 OH2 TIP3 11173 23.391 10.954 -51.898 1.00 0.00 TIP3 O +ATOM 57784 H1 TIP3 11173 22.956 11.602 -51.290 1.00 0.00 TIP3 H +ATOM 57785 H2 TIP3 11173 22.694 10.757 -52.567 1.00 0.00 TIP3 H +ATOM 57786 OH2 TIP3 11174 29.332 6.381 -64.474 1.00 0.00 TIP3 O +ATOM 57787 H1 TIP3 11174 29.903 6.472 -63.669 1.00 0.00 TIP3 H +ATOM 57788 H2 TIP3 11174 29.843 6.844 -65.170 1.00 0.00 TIP3 H +ATOM 57789 OH2 TIP3 11175 20.370 7.063 -52.701 1.00 0.00 TIP3 O +ATOM 57790 H1 TIP3 11175 20.414 7.750 -52.007 1.00 0.00 TIP3 H +ATOM 57791 H2 TIP3 11175 19.417 7.130 -52.879 1.00 0.00 TIP3 H +ATOM 57792 OH2 TIP3 11176 27.191 13.117 -61.081 1.00 0.00 TIP3 O +ATOM 57793 H1 TIP3 11176 27.440 13.271 -60.159 1.00 0.00 TIP3 H +ATOM 57794 H2 TIP3 11176 26.470 13.735 -61.206 1.00 0.00 TIP3 H +ATOM 57795 OH2 TIP3 11177 21.627 12.974 -51.141 1.00 0.00 TIP3 O +ATOM 57796 H1 TIP3 11177 21.540 12.866 -52.102 1.00 0.00 TIP3 H +ATOM 57797 H2 TIP3 11177 20.718 12.800 -50.831 1.00 0.00 TIP3 H +ATOM 57798 OH2 TIP3 11178 33.067 -1.986 -64.671 1.00 0.00 TIP3 O +ATOM 57799 H1 TIP3 11178 32.152 -1.830 -64.336 1.00 0.00 TIP3 H +ATOM 57800 H2 TIP3 11178 33.298 -1.089 -64.998 1.00 0.00 TIP3 H +ATOM 57801 OH2 TIP3 11179 20.940 6.809 -62.490 1.00 0.00 TIP3 O +ATOM 57802 H1 TIP3 11179 20.771 7.486 -63.180 1.00 0.00 TIP3 H +ATOM 57803 H2 TIP3 11179 20.525 6.009 -62.874 1.00 0.00 TIP3 H +ATOM 57804 OH2 TIP3 11180 34.201 12.391 66.029 1.00 0.00 TIP3 O +ATOM 57805 H1 TIP3 11180 34.369 13.332 66.234 1.00 0.00 TIP3 H +ATOM 57806 H2 TIP3 11180 35.108 12.030 66.024 1.00 0.00 TIP3 H +ATOM 57807 OH2 TIP3 11181 17.170 9.229 -53.666 1.00 0.00 TIP3 O +ATOM 57808 H1 TIP3 11181 16.691 9.145 -54.501 1.00 0.00 TIP3 H +ATOM 57809 H2 TIP3 11181 17.274 8.278 -53.457 1.00 0.00 TIP3 H +ATOM 57810 OH2 TIP3 11182 16.995 11.902 -57.002 1.00 0.00 TIP3 O +ATOM 57811 H1 TIP3 11182 17.960 11.897 -56.922 1.00 0.00 TIP3 H +ATOM 57812 H2 TIP3 11182 16.794 12.691 -56.469 1.00 0.00 TIP3 H +ATOM 57813 OH2 TIP3 11183 35.141 12.693 -51.142 1.00 0.00 TIP3 O +ATOM 57814 H1 TIP3 11183 35.056 11.738 -51.268 1.00 0.00 TIP3 H +ATOM 57815 H2 TIP3 11183 34.240 12.905 -50.814 1.00 0.00 TIP3 H +ATOM 57816 OH2 TIP3 11184 26.091 12.188 -52.393 1.00 0.00 TIP3 O +ATOM 57817 H1 TIP3 11184 26.149 13.006 -51.847 1.00 0.00 TIP3 H +ATOM 57818 H2 TIP3 11184 25.235 11.810 -52.102 1.00 0.00 TIP3 H +ATOM 57819 OH2 TIP3 11185 26.616 15.903 -61.899 1.00 0.00 TIP3 O +ATOM 57820 H1 TIP3 11185 26.774 15.500 -62.754 1.00 0.00 TIP3 H +ATOM 57821 H2 TIP3 11185 26.724 16.881 -61.968 1.00 0.00 TIP3 H +ATOM 57822 OH2 TIP3 11186 20.212 14.822 -60.705 1.00 0.00 TIP3 O +ATOM 57823 H1 TIP3 11186 20.356 14.405 -59.826 1.00 0.00 TIP3 H +ATOM 57824 H2 TIP3 11186 19.364 14.417 -60.958 1.00 0.00 TIP3 H +ATOM 57825 OH2 TIP3 11187 29.743 15.175 -65.639 1.00 0.00 TIP3 O +ATOM 57826 H1 TIP3 11187 30.164 14.375 -66.036 1.00 0.00 TIP3 H +ATOM 57827 H2 TIP3 11187 29.730 14.920 -64.694 1.00 0.00 TIP3 H +ATOM 57828 OH2 TIP3 11188 29.221 15.028 -62.815 1.00 0.00 TIP3 O +ATOM 57829 H1 TIP3 11188 28.361 15.145 -62.411 1.00 0.00 TIP3 H +ATOM 57830 H2 TIP3 11188 29.588 14.354 -62.224 1.00 0.00 TIP3 H +ATOM 57831 OH2 TIP3 11189 32.276 4.086 -50.767 1.00 0.00 TIP3 O +ATOM 57832 H1 TIP3 11189 31.794 4.555 -51.466 1.00 0.00 TIP3 H +ATOM 57833 H2 TIP3 11189 32.229 3.174 -51.082 1.00 0.00 TIP3 H +ATOM 57834 OH2 TIP3 11190 19.441 10.510 -52.768 1.00 0.00 TIP3 O +ATOM 57835 H1 TIP3 11190 19.632 10.203 -51.850 1.00 0.00 TIP3 H +ATOM 57836 H2 TIP3 11190 18.560 10.130 -52.959 1.00 0.00 TIP3 H +ATOM 57837 OH2 TIP3 11191 22.147 -0.946 -56.832 1.00 0.00 TIP3 O +ATOM 57838 H1 TIP3 11191 21.246 -1.121 -57.183 1.00 0.00 TIP3 H +ATOM 57839 H2 TIP3 11191 21.951 -0.166 -56.288 1.00 0.00 TIP3 H +ATOM 57840 OH2 TIP3 11192 26.775 -1.310 -53.440 1.00 0.00 TIP3 O +ATOM 57841 H1 TIP3 11192 27.173 -1.762 -52.671 1.00 0.00 TIP3 H +ATOM 57842 H2 TIP3 11192 25.808 -1.461 -53.308 1.00 0.00 TIP3 H +ATOM 57843 OH2 TIP3 11193 30.033 2.492 -52.587 1.00 0.00 TIP3 O +ATOM 57844 H1 TIP3 11193 29.486 2.289 -51.793 1.00 0.00 TIP3 H +ATOM 57845 H2 TIP3 11193 29.904 3.443 -52.763 1.00 0.00 TIP3 H +ATOM 57846 OH2 TIP3 11194 30.839 7.338 65.798 1.00 0.00 TIP3 O +ATOM 57847 H1 TIP3 11194 30.754 7.262 64.834 1.00 0.00 TIP3 H +ATOM 57848 H2 TIP3 11194 31.652 7.882 65.815 1.00 0.00 TIP3 H +ATOM 57849 OH2 TIP3 11195 26.361 1.299 -66.031 1.00 0.00 TIP3 O +ATOM 57850 H1 TIP3 11195 26.085 1.267 -65.098 1.00 0.00 TIP3 H +ATOM 57851 H2 TIP3 11195 26.115 0.397 -66.279 1.00 0.00 TIP3 H +ATOM 57852 OH2 TIP3 11196 22.274 4.011 -55.426 1.00 0.00 TIP3 O +ATOM 57853 H1 TIP3 11196 21.435 3.978 -54.926 1.00 0.00 TIP3 H +ATOM 57854 H2 TIP3 11196 22.160 4.850 -55.937 1.00 0.00 TIP3 H +ATOM 57855 OH2 TIP3 11197 22.202 3.992 -60.669 1.00 0.00 TIP3 O +ATOM 57856 H1 TIP3 11197 21.261 3.862 -60.891 1.00 0.00 TIP3 H +ATOM 57857 H2 TIP3 11197 22.551 3.809 -61.564 1.00 0.00 TIP3 H +ATOM 57858 OH2 TIP3 11198 27.689 4.624 -61.915 1.00 0.00 TIP3 O +ATOM 57859 H1 TIP3 11198 27.336 5.466 -62.289 1.00 0.00 TIP3 H +ATOM 57860 H2 TIP3 11198 28.386 4.410 -62.570 1.00 0.00 TIP3 H +ATOM 57861 OH2 TIP3 11199 26.745 4.747 -50.485 1.00 0.00 TIP3 O +ATOM 57862 H1 TIP3 11199 26.320 3.974 -50.045 1.00 0.00 TIP3 H +ATOM 57863 H2 TIP3 11199 27.625 4.727 -50.054 1.00 0.00 TIP3 H +ATOM 57864 OH2 TIP3 11200 28.753 4.112 -59.049 1.00 0.00 TIP3 O +ATOM 57865 H1 TIP3 11200 28.430 4.695 -59.762 1.00 0.00 TIP3 H +ATOM 57866 H2 TIP3 11200 28.830 3.271 -59.543 1.00 0.00 TIP3 H +ATOM 57867 OH2 TIP3 11201 19.890 4.188 -53.881 1.00 0.00 TIP3 O +ATOM 57868 H1 TIP3 11201 19.923 4.642 -53.026 1.00 0.00 TIP3 H +ATOM 57869 H2 TIP3 11201 19.421 3.364 -53.644 1.00 0.00 TIP3 H +ATOM 57870 OH2 TIP3 11202 23.236 1.607 65.195 1.00 0.00 TIP3 O +ATOM 57871 H1 TIP3 11202 22.761 1.221 65.949 1.00 0.00 TIP3 H +ATOM 57872 H2 TIP3 11202 22.599 2.191 64.773 1.00 0.00 TIP3 H +ATOM 57873 OH2 TIP3 11203 16.549 1.230 -59.880 1.00 0.00 TIP3 O +ATOM 57874 H1 TIP3 11203 17.350 1.223 -59.317 1.00 0.00 TIP3 H +ATOM 57875 H2 TIP3 11203 16.920 1.019 -60.749 1.00 0.00 TIP3 H +ATOM 57876 OH2 TIP3 11204 17.577 1.976 -64.646 1.00 0.00 TIP3 O +ATOM 57877 H1 TIP3 11204 18.281 2.605 -64.947 1.00 0.00 TIP3 H +ATOM 57878 H2 TIP3 11204 17.084 2.644 -64.142 1.00 0.00 TIP3 H +ATOM 57879 OH2 TIP3 11205 27.993 5.716 -54.573 1.00 0.00 TIP3 O +ATOM 57880 H1 TIP3 11205 28.373 5.011 -55.148 1.00 0.00 TIP3 H +ATOM 57881 H2 TIP3 11205 27.513 5.155 -53.933 1.00 0.00 TIP3 H +ATOM 57882 OH2 TIP3 11206 24.752 1.686 -59.656 1.00 0.00 TIP3 O +ATOM 57883 H1 TIP3 11206 23.808 1.660 -59.413 1.00 0.00 TIP3 H +ATOM 57884 H2 TIP3 11206 25.205 1.444 -58.835 1.00 0.00 TIP3 H +ATOM 57885 OH2 TIP3 11207 19.263 2.874 -60.413 1.00 0.00 TIP3 O +ATOM 57886 H1 TIP3 11207 18.767 3.392 -61.092 1.00 0.00 TIP3 H +ATOM 57887 H2 TIP3 11207 19.875 2.506 -61.095 1.00 0.00 TIP3 H +ATOM 57888 OH2 TIP3 11208 23.249 3.140 -63.249 1.00 0.00 TIP3 O +ATOM 57889 H1 TIP3 11208 24.148 3.418 -63.038 1.00 0.00 TIP3 H +ATOM 57890 H2 TIP3 11208 22.849 3.859 -63.796 1.00 0.00 TIP3 H +ATOM 57891 OH2 TIP3 11209 29.168 0.815 -56.435 1.00 0.00 TIP3 O +ATOM 57892 H1 TIP3 11209 28.488 0.918 -55.730 1.00 0.00 TIP3 H +ATOM 57893 H2 TIP3 11209 28.598 0.638 -57.205 1.00 0.00 TIP3 H +ATOM 57894 OH2 TIP3 11210 22.045 4.517 -65.359 1.00 0.00 TIP3 O +ATOM 57895 H1 TIP3 11210 21.422 4.128 -65.991 1.00 0.00 TIP3 H +ATOM 57896 H2 TIP3 11210 22.747 4.712 -66.005 1.00 0.00 TIP3 H +ATOM 57897 OH2 TIP3 11211 32.333 16.543 -50.099 1.00 0.00 TIP3 O +ATOM 57898 H1 TIP3 11211 32.624 16.849 -50.977 1.00 0.00 TIP3 H +ATOM 57899 H2 TIP3 11211 33.080 16.830 -49.556 1.00 0.00 TIP3 H +ATOM 57900 OH2 TIP3 11212 20.006 9.048 -50.512 1.00 0.00 TIP3 O +ATOM 57901 H1 TIP3 11212 20.752 9.239 -49.922 1.00 0.00 TIP3 H +ATOM 57902 H2 TIP3 11212 19.266 9.061 -49.872 1.00 0.00 TIP3 H +ATOM 57903 OH2 TIP3 11213 25.990 4.368 -57.776 1.00 0.00 TIP3 O +ATOM 57904 H1 TIP3 11213 26.636 3.887 -58.309 1.00 0.00 TIP3 H +ATOM 57905 H2 TIP3 11213 25.875 3.804 -57.010 1.00 0.00 TIP3 H +ATOM 57906 OH2 TIP3 11214 20.991 0.515 -61.375 1.00 0.00 TIP3 O +ATOM 57907 H1 TIP3 11214 20.740 -0.411 -61.276 1.00 0.00 TIP3 H +ATOM 57908 H2 TIP3 11214 21.828 0.505 -61.852 1.00 0.00 TIP3 H +ATOM 57909 OH2 TIP3 11215 24.635 2.693 -55.339 1.00 0.00 TIP3 O +ATOM 57910 H1 TIP3 11215 23.839 3.270 -55.345 1.00 0.00 TIP3 H +ATOM 57911 H2 TIP3 11215 25.283 3.146 -54.787 1.00 0.00 TIP3 H +ATOM 57912 OH2 TIP3 11216 25.269 8.924 -63.652 1.00 0.00 TIP3 O +ATOM 57913 H1 TIP3 11216 24.452 8.505 -64.011 1.00 0.00 TIP3 H +ATOM 57914 H2 TIP3 11216 24.978 9.128 -62.737 1.00 0.00 TIP3 H +ATOM 57915 OH2 TIP3 11217 32.496 8.181 -54.873 1.00 0.00 TIP3 O +ATOM 57916 H1 TIP3 11217 33.000 8.690 -55.537 1.00 0.00 TIP3 H +ATOM 57917 H2 TIP3 11217 31.612 8.179 -55.298 1.00 0.00 TIP3 H +ATOM 57918 OH2 TIP3 11218 28.994 1.720 -65.329 1.00 0.00 TIP3 O +ATOM 57919 H1 TIP3 11218 28.121 1.976 -65.656 1.00 0.00 TIP3 H +ATOM 57920 H2 TIP3 11218 29.445 2.546 -65.077 1.00 0.00 TIP3 H +ATOM 57921 OH2 TIP3 11219 26.679 9.231 -52.448 1.00 0.00 TIP3 O +ATOM 57922 H1 TIP3 11219 26.400 8.833 -51.622 1.00 0.00 TIP3 H +ATOM 57923 H2 TIP3 11219 26.460 10.159 -52.301 1.00 0.00 TIP3 H +ATOM 57924 OH2 TIP3 11220 29.801 3.801 -63.743 1.00 0.00 TIP3 O +ATOM 57925 H1 TIP3 11220 30.698 3.472 -63.519 1.00 0.00 TIP3 H +ATOM 57926 H2 TIP3 11220 29.970 4.524 -64.359 1.00 0.00 TIP3 H +ATOM 57927 OH2 TIP3 11221 20.284 8.317 -57.947 1.00 0.00 TIP3 O +ATOM 57928 H1 TIP3 11221 21.047 8.281 -58.573 1.00 0.00 TIP3 H +ATOM 57929 H2 TIP3 11221 20.459 7.545 -57.371 1.00 0.00 TIP3 H +ATOM 57930 OH2 TIP3 11222 27.335 10.422 -64.558 1.00 0.00 TIP3 O +ATOM 57931 H1 TIP3 11222 26.985 11.252 -64.177 1.00 0.00 TIP3 H +ATOM 57932 H2 TIP3 11222 26.600 9.789 -64.372 1.00 0.00 TIP3 H +ATOM 57933 OH2 TIP3 11223 17.341 6.749 -52.621 1.00 0.00 TIP3 O +ATOM 57934 H1 TIP3 11223 17.465 6.315 -51.751 1.00 0.00 TIP3 H +ATOM 57935 H2 TIP3 11223 16.719 6.152 -53.076 1.00 0.00 TIP3 H +ATOM 57936 OH2 TIP3 11224 24.344 6.221 -50.375 1.00 0.00 TIP3 O +ATOM 57937 H1 TIP3 11224 24.008 6.144 -51.276 1.00 0.00 TIP3 H +ATOM 57938 H2 TIP3 11224 25.307 6.071 -50.445 1.00 0.00 TIP3 H +ATOM 57939 OH2 TIP3 11225 29.038 11.643 -52.421 1.00 0.00 TIP3 O +ATOM 57940 H1 TIP3 11225 28.126 11.829 -52.695 1.00 0.00 TIP3 H +ATOM 57941 H2 TIP3 11225 28.986 11.959 -51.493 1.00 0.00 TIP3 H +ATOM 57942 OH2 TIP3 11226 34.745 3.834 -64.040 1.00 0.00 TIP3 O +ATOM 57943 H1 TIP3 11226 34.116 3.491 -64.712 1.00 0.00 TIP3 H +ATOM 57944 H2 TIP3 11226 34.786 4.751 -64.357 1.00 0.00 TIP3 H +ATOM 57945 OH2 TIP3 11227 34.682 9.662 -51.301 1.00 0.00 TIP3 O +ATOM 57946 H1 TIP3 11227 33.791 9.897 -51.648 1.00 0.00 TIP3 H +ATOM 57947 H2 TIP3 11227 35.233 9.672 -52.119 1.00 0.00 TIP3 H +ATOM 57948 OH2 TIP3 11228 33.094 12.604 -63.692 1.00 0.00 TIP3 O +ATOM 57949 H1 TIP3 11228 32.605 11.822 -63.404 1.00 0.00 TIP3 H +ATOM 57950 H2 TIP3 11228 33.283 12.429 -64.631 1.00 0.00 TIP3 H +ATOM 57951 OH2 TIP3 11229 30.223 7.455 -56.552 1.00 0.00 TIP3 O +ATOM 57952 H1 TIP3 11229 29.281 7.299 -56.752 1.00 0.00 TIP3 H +ATOM 57953 H2 TIP3 11229 30.651 6.733 -57.053 1.00 0.00 TIP3 H +ATOM 57954 OH2 TIP3 11230 22.611 11.871 -60.319 1.00 0.00 TIP3 O +ATOM 57955 H1 TIP3 11230 23.248 12.527 -60.632 1.00 0.00 TIP3 H +ATOM 57956 H2 TIP3 11230 21.851 12.064 -60.871 1.00 0.00 TIP3 H +ATOM 57957 OH2 TIP3 11231 18.509 6.746 -66.061 1.00 0.00 TIP3 O +ATOM 57958 H1 TIP3 11231 19.110 7.259 -65.493 1.00 0.00 TIP3 H +ATOM 57959 H2 TIP3 11231 17.656 6.875 -65.601 1.00 0.00 TIP3 H +ATOM 57960 OH2 TIP3 11232 23.606 9.443 -61.426 1.00 0.00 TIP3 O +ATOM 57961 H1 TIP3 11232 23.898 10.265 -60.987 1.00 0.00 TIP3 H +ATOM 57962 H2 TIP3 11232 23.480 8.925 -60.609 1.00 0.00 TIP3 H +ATOM 57963 OH2 TIP3 11233 24.576 13.615 -54.541 1.00 0.00 TIP3 O +ATOM 57964 H1 TIP3 11233 25.040 14.437 -54.845 1.00 0.00 TIP3 H +ATOM 57965 H2 TIP3 11233 25.223 13.312 -53.880 1.00 0.00 TIP3 H +ATOM 57966 OH2 TIP3 11234 22.828 14.534 -61.507 1.00 0.00 TIP3 O +ATOM 57967 H1 TIP3 11234 21.875 14.544 -61.255 1.00 0.00 TIP3 H +ATOM 57968 H2 TIP3 11234 23.149 15.308 -61.012 1.00 0.00 TIP3 H +ATOM 57969 OH2 TIP3 11235 28.121 9.639 -54.939 1.00 0.00 TIP3 O +ATOM 57970 H1 TIP3 11235 27.780 9.405 -54.050 1.00 0.00 TIP3 H +ATOM 57971 H2 TIP3 11235 28.702 8.894 -55.158 1.00 0.00 TIP3 H +ATOM 57972 OH2 TIP3 11236 30.374 10.657 -65.836 1.00 0.00 TIP3 O +ATOM 57973 H1 TIP3 11236 30.725 10.224 -65.029 1.00 0.00 TIP3 H +ATOM 57974 H2 TIP3 11236 29.428 10.520 -65.675 1.00 0.00 TIP3 H +ATOM 57975 OH2 TIP3 11237 30.966 14.221 -52.494 1.00 0.00 TIP3 O +ATOM 57976 H1 TIP3 11237 30.221 13.770 -52.933 1.00 0.00 TIP3 H +ATOM 57977 H2 TIP3 11237 31.108 14.944 -53.147 1.00 0.00 TIP3 H +ATOM 57978 OH2 TIP3 11238 34.941 15.132 -65.555 1.00 0.00 TIP3 O +ATOM 57979 H1 TIP3 11238 35.590 15.820 -65.758 1.00 0.00 TIP3 H +ATOM 57980 H2 TIP3 11238 34.208 15.725 -65.264 1.00 0.00 TIP3 H +ATOM 57981 OH2 TIP3 11239 19.005 1.492 -53.082 1.00 0.00 TIP3 O +ATOM 57982 H1 TIP3 11239 18.096 1.813 -53.016 1.00 0.00 TIP3 H +ATOM 57983 H2 TIP3 11239 18.915 0.599 -52.702 1.00 0.00 TIP3 H +ATOM 57984 OH2 TIP3 11240 31.236 9.335 -63.606 1.00 0.00 TIP3 O +ATOM 57985 H1 TIP3 11240 31.001 8.542 -63.082 1.00 0.00 TIP3 H +ATOM 57986 H2 TIP3 11240 32.186 9.393 -63.414 1.00 0.00 TIP3 H +ATOM 57987 OH2 TIP3 11241 18.590 13.213 -54.653 1.00 0.00 TIP3 O +ATOM 57988 H1 TIP3 11241 18.952 12.318 -54.605 1.00 0.00 TIP3 H +ATOM 57989 H2 TIP3 11241 18.862 13.567 -53.797 1.00 0.00 TIP3 H +ATOM 57990 OH2 TIP3 11242 24.278 12.032 64.708 1.00 0.00 TIP3 O +ATOM 57991 H1 TIP3 11242 24.869 11.306 64.388 1.00 0.00 TIP3 H +ATOM 57992 H2 TIP3 11242 24.108 11.605 65.583 1.00 0.00 TIP3 H +ATOM 57993 OH2 TIP3 11243 23.380 11.345 -64.843 1.00 0.00 TIP3 O +ATOM 57994 H1 TIP3 11243 23.647 10.806 -64.080 1.00 0.00 TIP3 H +ATOM 57995 H2 TIP3 11243 23.403 12.270 -64.531 1.00 0.00 TIP3 H +ATOM 57996 OH2 TIP3 11244 19.874 8.544 -64.376 1.00 0.00 TIP3 O +ATOM 57997 H1 TIP3 11244 19.147 8.997 -63.908 1.00 0.00 TIP3 H +ATOM 57998 H2 TIP3 11244 20.406 9.294 -64.699 1.00 0.00 TIP3 H +ATOM 57999 OH2 TIP3 11245 27.727 1.250 -54.030 1.00 0.00 TIP3 O +ATOM 58000 H1 TIP3 11245 28.510 1.305 -53.468 1.00 0.00 TIP3 H +ATOM 58001 H2 TIP3 11245 27.370 0.359 -53.826 1.00 0.00 TIP3 H +ATOM 58002 OH2 TIP3 11246 28.424 0.858 -62.888 1.00 0.00 TIP3 O +ATOM 58003 H1 TIP3 11246 28.710 1.217 -63.753 1.00 0.00 TIP3 H +ATOM 58004 H2 TIP3 11246 29.101 1.244 -62.319 1.00 0.00 TIP3 H +ATOM 58005 OH2 TIP3 11247 26.246 13.183 -64.086 1.00 0.00 TIP3 O +ATOM 58006 H1 TIP3 11247 25.295 13.394 -64.117 1.00 0.00 TIP3 H +ATOM 58007 H2 TIP3 11247 26.579 13.477 -64.943 1.00 0.00 TIP3 H +ATOM 58008 OH2 TIP3 11248 25.768 2.535 -62.171 1.00 0.00 TIP3 O +ATOM 58009 H1 TIP3 11248 26.490 3.189 -62.131 1.00 0.00 TIP3 H +ATOM 58010 H2 TIP3 11248 25.445 2.442 -61.256 1.00 0.00 TIP3 H +ATOM 58011 OH2 TIP3 11249 26.805 3.744 -53.259 1.00 0.00 TIP3 O +ATOM 58012 H1 TIP3 11249 26.839 4.149 -52.369 1.00 0.00 TIP3 H +ATOM 58013 H2 TIP3 11249 27.162 2.836 -53.167 1.00 0.00 TIP3 H +ATOM 58014 OH2 TIP3 11250 26.565 -0.405 -61.349 1.00 0.00 TIP3 O +ATOM 58015 H1 TIP3 11250 26.196 0.259 -60.747 1.00 0.00 TIP3 H +ATOM 58016 H2 TIP3 11250 27.266 0.158 -61.781 1.00 0.00 TIP3 H +ATOM 58017 OH2 TIP3 11251 23.605 14.002 -64.081 1.00 0.00 TIP3 O +ATOM 58018 H1 TIP3 11251 23.588 14.757 -64.701 1.00 0.00 TIP3 H +ATOM 58019 H2 TIP3 11251 23.192 14.364 -63.261 1.00 0.00 TIP3 H +ATOM 58020 OH2 TIP3 11252 22.185 0.678 -64.552 1.00 0.00 TIP3 O +ATOM 58021 H1 TIP3 11252 22.053 1.593 -64.193 1.00 0.00 TIP3 H +ATOM 58022 H2 TIP3 11252 23.136 0.585 -64.337 1.00 0.00 TIP3 H +ATOM 58023 OH2 TIP3 11253 32.406 1.443 -52.102 1.00 0.00 TIP3 O +ATOM 58024 H1 TIP3 11253 31.500 1.821 -52.258 1.00 0.00 TIP3 H +ATOM 58025 H2 TIP3 11253 32.739 1.462 -53.015 1.00 0.00 TIP3 H +ATOM 58026 OH2 TIP3 11254 31.038 5.265 -58.094 1.00 0.00 TIP3 O +ATOM 58027 H1 TIP3 11254 30.240 4.795 -58.404 1.00 0.00 TIP3 H +ATOM 58028 H2 TIP3 11254 31.561 4.565 -57.655 1.00 0.00 TIP3 H +ATOM 58029 OH2 TIP3 11255 20.562 11.147 -65.449 1.00 0.00 TIP3 O +ATOM 58030 H1 TIP3 11255 21.223 11.807 -65.232 1.00 0.00 TIP3 H +ATOM 58031 H2 TIP3 11255 20.977 10.661 -66.198 1.00 0.00 TIP3 H +ATOM 58032 OH2 TIP3 11256 18.616 3.904 66.075 1.00 0.00 TIP3 O +ATOM 58033 H1 TIP3 11256 18.833 4.851 66.036 1.00 0.00 TIP3 H +ATOM 58034 H2 TIP3 11256 17.844 3.839 65.511 1.00 0.00 TIP3 H +ATOM 58035 OH2 TIP3 11257 32.058 14.561 -56.536 1.00 0.00 TIP3 O +ATOM 58036 H1 TIP3 11257 32.014 15.264 -57.219 1.00 0.00 TIP3 H +ATOM 58037 H2 TIP3 11257 33.014 14.610 -56.318 1.00 0.00 TIP3 H +ATOM 58038 OH2 TIP3 11258 19.573 -1.243 -57.645 1.00 0.00 TIP3 O +ATOM 58039 H1 TIP3 11258 19.453 -1.320 -58.612 1.00 0.00 TIP3 H +ATOM 58040 H2 TIP3 11258 19.286 -2.161 -57.413 1.00 0.00 TIP3 H +ATOM 58041 OH2 TIP3 11259 18.525 12.542 -61.488 1.00 0.00 TIP3 O +ATOM 58042 H1 TIP3 11259 17.671 12.977 -61.606 1.00 0.00 TIP3 H +ATOM 58043 H2 TIP3 11259 19.010 12.936 -62.229 1.00 0.00 TIP3 H +ATOM 58044 OH2 TIP3 11260 17.714 15.228 -50.252 1.00 0.00 TIP3 O +ATOM 58045 H1 TIP3 11260 18.353 15.050 -49.532 1.00 0.00 TIP3 H +ATOM 58046 H2 TIP3 11260 17.367 14.335 -50.422 1.00 0.00 TIP3 H +ATOM 58047 OH2 TIP3 11261 22.457 14.192 -48.672 1.00 0.00 TIP3 O +ATOM 58048 H1 TIP3 11261 23.146 13.630 -48.290 1.00 0.00 TIP3 H +ATOM 58049 H2 TIP3 11261 22.424 13.809 -49.572 1.00 0.00 TIP3 H +ATOM 58050 OH2 TIP3 11262 25.976 13.721 65.460 1.00 0.00 TIP3 O +ATOM 58051 H1 TIP3 11262 25.388 12.961 65.220 1.00 0.00 TIP3 H +ATOM 58052 H2 TIP3 11262 26.810 13.248 65.342 1.00 0.00 TIP3 H +ATOM 58053 OH2 TIP3 11263 28.941 12.537 -49.895 1.00 0.00 TIP3 O +ATOM 58054 H1 TIP3 11263 28.619 11.653 -49.599 1.00 0.00 TIP3 H +ATOM 58055 H2 TIP3 11263 29.688 12.652 -49.283 1.00 0.00 TIP3 H +ATOM 58056 OH2 TIP3 11264 31.173 13.340 65.463 1.00 0.00 TIP3 O +ATOM 58057 H1 TIP3 11264 31.433 12.447 65.729 1.00 0.00 TIP3 H +ATOM 58058 H2 TIP3 11264 31.745 13.514 64.712 1.00 0.00 TIP3 H +ATOM 58059 OH2 TIP3 11265 17.617 8.974 -49.233 1.00 0.00 TIP3 O +ATOM 58060 H1 TIP3 11265 17.793 8.065 -49.530 1.00 0.00 TIP3 H +ATOM 58061 H2 TIP3 11265 16.887 9.236 -49.825 1.00 0.00 TIP3 H +ATOM 58062 OH2 TIP3 11266 21.613 9.197 65.162 1.00 0.00 TIP3 O +ATOM 58063 H1 TIP3 11266 22.035 8.503 65.691 1.00 0.00 TIP3 H +ATOM 58064 H2 TIP3 11266 22.240 9.239 64.428 1.00 0.00 TIP3 H +ATOM 58065 OH2 TIP3 11267 24.470 8.935 -49.926 1.00 0.00 TIP3 O +ATOM 58066 H1 TIP3 11267 24.037 9.350 -50.703 1.00 0.00 TIP3 H +ATOM 58067 H2 TIP3 11267 24.370 7.976 -50.031 1.00 0.00 TIP3 H +ATOM 58068 OH2 TIP3 11268 26.813 10.449 65.093 1.00 0.00 TIP3 O +ATOM 58069 H1 TIP3 11268 27.058 10.453 66.038 1.00 0.00 TIP3 H +ATOM 58070 H2 TIP3 11268 27.084 9.538 64.862 1.00 0.00 TIP3 H +ATOM 58071 OH2 TIP3 11269 30.051 8.819 -52.441 1.00 0.00 TIP3 O +ATOM 58072 H1 TIP3 11269 30.851 9.386 -52.496 1.00 0.00 TIP3 H +ATOM 58073 H2 TIP3 11269 29.374 9.517 -52.452 1.00 0.00 TIP3 H +ATOM 58074 OH2 TIP3 11270 18.606 6.204 -49.871 1.00 0.00 TIP3 O +ATOM 58075 H1 TIP3 11270 19.037 5.345 -49.934 1.00 0.00 TIP3 H +ATOM 58076 H2 TIP3 11270 18.380 6.229 -48.925 1.00 0.00 TIP3 H +ATOM 58077 OH2 TIP3 11271 23.271 7.339 -64.760 1.00 0.00 TIP3 O +ATOM 58078 H1 TIP3 11271 22.686 6.789 -64.226 1.00 0.00 TIP3 H +ATOM 58079 H2 TIP3 11271 23.551 6.679 -65.438 1.00 0.00 TIP3 H +ATOM 58080 OH2 TIP3 11272 22.529 5.170 -52.527 1.00 0.00 TIP3 O +ATOM 58081 H1 TIP3 11272 21.863 5.822 -52.250 1.00 0.00 TIP3 H +ATOM 58082 H2 TIP3 11272 22.794 5.558 -53.383 1.00 0.00 TIP3 H +ATOM 58083 OH2 TIP3 11273 24.370 5.554 65.660 1.00 0.00 TIP3 O +ATOM 58084 H1 TIP3 11273 24.161 5.582 64.702 1.00 0.00 TIP3 H +ATOM 58085 H2 TIP3 11273 25.339 5.686 65.654 1.00 0.00 TIP3 H +ATOM 58086 OH2 TIP3 11274 27.574 7.658 -49.133 1.00 0.00 TIP3 O +ATOM 58087 H1 TIP3 11274 28.523 7.700 -49.354 1.00 0.00 TIP3 H +ATOM 58088 H2 TIP3 11274 27.487 6.830 -48.642 1.00 0.00 TIP3 H +ATOM 58089 OH2 TIP3 11275 33.307 8.185 65.274 1.00 0.00 TIP3 O +ATOM 58090 H1 TIP3 11275 33.362 7.707 64.432 1.00 0.00 TIP3 H +ATOM 58091 H2 TIP3 11275 33.654 9.049 65.010 1.00 0.00 TIP3 H +ATOM 58092 OH2 TIP3 11276 22.886 2.505 -51.545 1.00 0.00 TIP3 O +ATOM 58093 H1 TIP3 11276 22.898 1.751 -52.174 1.00 0.00 TIP3 H +ATOM 58094 H2 TIP3 11276 22.504 3.238 -52.058 1.00 0.00 TIP3 H +ATOM 58095 OH2 TIP3 11277 23.317 0.956 -53.869 1.00 0.00 TIP3 O +ATOM 58096 H1 TIP3 11277 23.794 1.337 -54.643 1.00 0.00 TIP3 H +ATOM 58097 H2 TIP3 11277 22.414 0.837 -54.255 1.00 0.00 TIP3 H +ATOM 58098 OH2 TIP3 11278 24.874 6.363 -53.662 1.00 0.00 TIP3 O +ATOM 58099 H1 TIP3 11278 25.624 6.310 -54.268 1.00 0.00 TIP3 H +ATOM 58100 H2 TIP3 11278 24.461 7.202 -53.974 1.00 0.00 TIP3 H +ATOM 58101 OH2 TIP3 11279 29.192 4.172 -48.726 1.00 0.00 TIP3 O +ATOM 58102 H1 TIP3 11279 29.453 3.240 -48.795 1.00 0.00 TIP3 H +ATOM 58103 H2 TIP3 11279 30.067 4.600 -48.708 1.00 0.00 TIP3 H +ATOM 58104 OH2 TIP3 11280 30.586 7.006 -50.436 1.00 0.00 TIP3 O +ATOM 58105 H1 TIP3 11280 30.318 7.643 -51.136 1.00 0.00 TIP3 H +ATOM 58106 H2 TIP3 11280 31.542 6.925 -50.656 1.00 0.00 TIP3 H +ATOM 58107 OH2 TIP3 11281 21.354 3.768 -49.554 1.00 0.00 TIP3 O +ATOM 58108 H1 TIP3 11281 20.553 3.216 -49.680 1.00 0.00 TIP3 H +ATOM 58109 H2 TIP3 11281 21.966 3.355 -50.183 1.00 0.00 TIP3 H +ATOM 58110 OH2 TIP3 11282 24.105 -1.617 -53.539 1.00 0.00 TIP3 O +ATOM 58111 H1 TIP3 11282 23.867 -0.672 -53.629 1.00 0.00 TIP3 H +ATOM 58112 H2 TIP3 11282 23.368 -2.027 -54.027 1.00 0.00 TIP3 H +ATOM 58113 OH2 TIP3 11283 25.319 2.667 -49.807 1.00 0.00 TIP3 O +ATOM 58114 H1 TIP3 11283 25.082 2.439 -48.872 1.00 0.00 TIP3 H +ATOM 58115 H2 TIP3 11283 24.539 2.267 -50.224 1.00 0.00 TIP3 H +ATOM 58116 OH2 TIP3 11284 28.106 1.827 -50.719 1.00 0.00 TIP3 O +ATOM 58117 H1 TIP3 11284 27.145 1.839 -50.608 1.00 0.00 TIP3 H +ATOM 58118 H2 TIP3 11284 28.368 1.137 -50.085 1.00 0.00 TIP3 H +ATOM 58119 OH2 TIP3 11285 29.851 0.438 -48.838 1.00 0.00 TIP3 O +ATOM 58120 H1 TIP3 11285 29.556 -0.498 -48.870 1.00 0.00 TIP3 H +ATOM 58121 H2 TIP3 11285 29.415 0.779 -48.024 1.00 0.00 TIP3 H +ATOM 58122 OH2 TIP3 11286 19.420 1.736 -49.758 1.00 0.00 TIP3 O +ATOM 58123 H1 TIP3 11286 19.653 0.995 -50.345 1.00 0.00 TIP3 H +ATOM 58124 H2 TIP3 11286 19.324 1.282 -48.897 1.00 0.00 TIP3 H +ATOM 58125 OH2 TIP3 11287 24.301 -2.250 -50.846 1.00 0.00 TIP3 O +ATOM 58126 H1 TIP3 11287 24.981 -2.949 -50.831 1.00 0.00 TIP3 H +ATOM 58127 H2 TIP3 11287 24.177 -2.145 -51.810 1.00 0.00 TIP3 H +ATOM 58128 OH2 TIP3 11288 24.689 -0.638 -48.695 1.00 0.00 TIP3 O +ATOM 58129 H1 TIP3 11288 24.472 -1.192 -49.486 1.00 0.00 TIP3 H +ATOM 58130 H2 TIP3 11288 24.043 0.088 -48.760 1.00 0.00 TIP3 H +ATOM 58131 OH2 TIP3 11289 23.996 16.143 -65.607 1.00 0.00 TIP3 O +ATOM 58132 H1 TIP3 11289 24.953 16.061 -65.759 1.00 0.00 TIP3 H +ATOM 58133 H2 TIP3 11289 23.791 17.088 -65.755 1.00 0.00 TIP3 H +ATOM 58134 OH2 TIP3 11290 18.015 11.102 66.016 1.00 0.00 TIP3 O +ATOM 58135 H1 TIP3 11290 18.915 10.939 66.341 1.00 0.00 TIP3 H +ATOM 58136 H2 TIP3 11290 17.824 10.318 65.494 1.00 0.00 TIP3 H +ATOM 58137 OH2 TIP3 11291 16.484 16.221 -61.113 1.00 0.00 TIP3 O +ATOM 58138 H1 TIP3 11291 15.746 15.704 -61.515 1.00 0.00 TIP3 H +ATOM 58139 H2 TIP3 11291 16.745 15.613 -60.391 1.00 0.00 TIP3 H +ATOM 58140 OH2 TIP3 11292 17.292 14.358 -59.191 1.00 0.00 TIP3 O +ATOM 58141 H1 TIP3 11292 16.892 13.516 -58.950 1.00 0.00 TIP3 H +ATOM 58142 H2 TIP3 11292 17.559 14.716 -58.320 1.00 0.00 TIP3 H +ATOM 58143 OH2 TIP3 11293 34.702 15.260 -56.286 1.00 0.00 TIP3 O +ATOM 58144 H1 TIP3 11293 34.877 15.247 -55.333 1.00 0.00 TIP3 H +ATOM 58145 H2 TIP3 11293 35.518 15.672 -56.601 1.00 0.00 TIP3 H +ATOM 58146 OH2 TIP3 11294 34.331 14.726 -53.288 1.00 0.00 TIP3 O +ATOM 58147 H1 TIP3 11294 33.943 13.958 -53.753 1.00 0.00 TIP3 H +ATOM 58148 H2 TIP3 11294 34.919 14.266 -52.662 1.00 0.00 TIP3 H +ATOM 58149 OH2 TIP3 11295 32.851 10.470 -48.649 1.00 0.00 TIP3 O +ATOM 58150 H1 TIP3 11295 31.943 10.474 -48.300 1.00 0.00 TIP3 H +ATOM 58151 H2 TIP3 11295 33.218 11.292 -48.275 1.00 0.00 TIP3 H +ATOM 58152 OH2 TIP3 11296 34.168 8.749 -63.282 1.00 0.00 TIP3 O +ATOM 58153 H1 TIP3 11296 34.981 9.219 -63.035 1.00 0.00 TIP3 H +ATOM 58154 H2 TIP3 11296 34.120 8.119 -62.531 1.00 0.00 TIP3 H +ATOM 58155 OH2 TIP3 11297 34.468 6.921 -61.348 1.00 0.00 TIP3 O +ATOM 58156 H1 TIP3 11297 33.723 6.395 -60.989 1.00 0.00 TIP3 H +ATOM 58157 H2 TIP3 11297 35.072 6.992 -60.580 1.00 0.00 TIP3 H +ATOM 58158 OH2 TIP3 11298 34.285 9.568 -56.366 1.00 0.00 TIP3 O +ATOM 58159 H1 TIP3 11298 35.103 9.174 -56.715 1.00 0.00 TIP3 H +ATOM 58160 H2 TIP3 11298 34.439 10.522 -56.524 1.00 0.00 TIP3 H +ATOM 58161 OH2 TIP3 11299 32.827 12.471 -54.093 1.00 0.00 TIP3 O +ATOM 58162 H1 TIP3 11299 32.153 12.848 -53.504 1.00 0.00 TIP3 H +ATOM 58163 H2 TIP3 11299 32.283 12.112 -54.821 1.00 0.00 TIP3 H +ATOM 58164 OH2 TIP3 11300 34.863 6.786 -65.051 1.00 0.00 TIP3 O +ATOM 58165 H1 TIP3 11300 34.139 7.113 -65.604 1.00 0.00 TIP3 H +ATOM 58166 H2 TIP3 11300 34.779 7.419 -64.303 1.00 0.00 TIP3 H +ATOM 58167 OH2 TIP3 11301 33.455 3.849 65.833 1.00 0.00 TIP3 O +ATOM 58168 H1 TIP3 11301 33.368 4.509 65.144 1.00 0.00 TIP3 H +ATOM 58169 H2 TIP3 11301 33.025 3.041 65.484 1.00 0.00 TIP3 H +ATOM 58170 OH2 TIP3 11302 32.314 5.451 -60.706 1.00 0.00 TIP3 O +ATOM 58171 H1 TIP3 11302 32.221 4.484 -60.894 1.00 0.00 TIP3 H +ATOM 58172 H2 TIP3 11302 32.024 5.517 -59.776 1.00 0.00 TIP3 H +ATOM 58173 OH2 TIP3 11303 17.373 7.502 -56.752 1.00 0.00 TIP3 O +ATOM 58174 H1 TIP3 11303 17.551 7.191 -57.655 1.00 0.00 TIP3 H +ATOM 58175 H2 TIP3 11303 18.228 7.268 -56.313 1.00 0.00 TIP3 H +ATOM 58176 OH2 TIP3 11304 33.197 7.303 -51.035 1.00 0.00 TIP3 O +ATOM 58177 H1 TIP3 11304 33.828 6.557 -50.944 1.00 0.00 TIP3 H +ATOM 58178 H2 TIP3 11304 33.796 8.080 -51.080 1.00 0.00 TIP3 H +ATOM 58179 OH2 TIP3 11305 34.752 5.202 -50.452 1.00 0.00 TIP3 O +ATOM 58180 H1 TIP3 11305 33.867 4.811 -50.584 1.00 0.00 TIP3 H +ATOM 58181 H2 TIP3 11305 35.320 4.407 -50.500 1.00 0.00 TIP3 H +ATOM 58182 OH2 TIP3 11306 32.475 1.343 64.853 1.00 0.00 TIP3 O +ATOM 58183 H1 TIP3 11306 32.986 1.106 65.665 1.00 0.00 TIP3 H +ATOM 58184 H2 TIP3 11306 31.641 0.963 65.159 1.00 0.00 TIP3 H +ATOM 58185 OH2 TIP3 11307 32.082 3.066 -61.895 1.00 0.00 TIP3 O +ATOM 58186 H1 TIP3 11307 32.186 2.110 -62.107 1.00 0.00 TIP3 H +ATOM 58187 H2 TIP3 11307 32.660 3.353 -62.626 1.00 0.00 TIP3 H +ATOM 58188 OH2 TIP3 11308 32.661 3.380 -56.855 1.00 0.00 TIP3 O +ATOM 58189 H1 TIP3 11308 33.597 3.699 -56.900 1.00 0.00 TIP3 H +ATOM 58190 H2 TIP3 11308 32.473 3.638 -55.936 1.00 0.00 TIP3 H +ATOM 58191 OH2 TIP3 11309 32.700 4.190 -54.114 1.00 0.00 TIP3 O +ATOM 58192 H1 TIP3 11309 31.822 4.489 -53.799 1.00 0.00 TIP3 H +ATOM 58193 H2 TIP3 11309 33.156 5.039 -54.325 1.00 0.00 TIP3 H +ATOM 58194 OH2 TIP3 11310 17.005 2.742 -50.521 1.00 0.00 TIP3 O +ATOM 58195 H1 TIP3 11310 17.940 2.480 -50.373 1.00 0.00 TIP3 H +ATOM 58196 H2 TIP3 11310 16.526 1.915 -50.305 1.00 0.00 TIP3 H +ATOM 58197 OH2 TIP3 11311 35.130 -1.731 -48.818 1.00 0.00 TIP3 O +ATOM 58198 H1 TIP3 11311 35.519 -2.451 -49.365 1.00 0.00 TIP3 H +ATOM 58199 H2 TIP3 11311 35.340 -0.961 -49.374 1.00 0.00 TIP3 H +ATOM 58200 OH2 TIP3 11312 32.642 0.154 -62.074 1.00 0.00 TIP3 O +ATOM 58201 H1 TIP3 11312 32.918 -0.348 -61.302 1.00 0.00 TIP3 H +ATOM 58202 H2 TIP3 11312 32.100 -0.428 -62.639 1.00 0.00 TIP3 H +ATOM 58203 OH2 TIP3 11313 18.100 1.057 -57.573 1.00 0.00 TIP3 O +ATOM 58204 H1 TIP3 11313 18.591 0.202 -57.463 1.00 0.00 TIP3 H +ATOM 58205 H2 TIP3 11313 18.815 1.680 -57.359 1.00 0.00 TIP3 H +ATOM 58206 OH2 TIP3 11314 16.546 4.307 -56.608 1.00 0.00 TIP3 O +ATOM 58207 H1 TIP3 11314 17.194 4.053 -57.296 1.00 0.00 TIP3 H +ATOM 58208 H2 TIP3 11314 17.049 5.077 -56.286 1.00 0.00 TIP3 H +ATOM 58209 OH2 TIP3 11315 34.512 0.364 -50.441 1.00 0.00 TIP3 O +ATOM 58210 H1 TIP3 11315 33.676 0.826 -50.646 1.00 0.00 TIP3 H +ATOM 58211 H2 TIP3 11315 34.570 -0.148 -51.263 1.00 0.00 TIP3 H +ATOM 58212 OH2 TIP3 11316 34.588 0.154 -65.738 1.00 0.00 TIP3 O +ATOM 58213 H1 TIP3 11316 35.046 -0.433 -66.346 1.00 0.00 TIP3 H +ATOM 58214 H2 TIP3 11316 35.188 0.907 -65.648 1.00 0.00 TIP3 H +ATOM 58215 OH2 TIP3 11317 16.789 0.279 -62.615 1.00 0.00 TIP3 O +ATOM 58216 H1 TIP3 11317 15.854 0.515 -62.739 1.00 0.00 TIP3 H +ATOM 58217 H2 TIP3 11317 17.213 0.813 -63.310 1.00 0.00 TIP3 H +ATOM 58218 OH2 TIP3 11318 31.524 15.251 -60.669 1.00 0.00 TIP3 O +ATOM 58219 H1 TIP3 11318 32.239 14.992 -61.282 1.00 0.00 TIP3 H +ATOM 58220 H2 TIP3 11318 31.997 15.789 -60.008 1.00 0.00 TIP3 H +ATOM 58221 OH2 TIP3 11319 16.745 -0.739 -54.177 1.00 0.00 TIP3 O +ATOM 58222 H1 TIP3 11319 16.167 -1.334 -53.666 1.00 0.00 TIP3 H +ATOM 58223 H2 TIP3 11319 16.183 -0.415 -54.882 1.00 0.00 TIP3 H +ATOM 58224 OH2 TIP3 11320 19.011 12.159 -50.198 1.00 0.00 TIP3 O +ATOM 58225 H1 TIP3 11320 18.162 12.382 -50.605 1.00 0.00 TIP3 H +ATOM 58226 H2 TIP3 11320 18.768 12.044 -49.273 1.00 0.00 TIP3 H +ATOM 58227 OH2 TIP3 11321 21.862 13.187 -53.947 1.00 0.00 TIP3 O +ATOM 58228 H1 TIP3 11321 21.644 14.117 -54.130 1.00 0.00 TIP3 H +ATOM 58229 H2 TIP3 11321 22.823 13.219 -54.135 1.00 0.00 TIP3 H +ATOM 58230 OH2 TIP3 11322 26.212 14.576 -50.992 1.00 0.00 TIP3 O +ATOM 58231 H1 TIP3 11322 26.336 14.253 -50.070 1.00 0.00 TIP3 H +ATOM 58232 H2 TIP3 11322 27.120 14.890 -51.207 1.00 0.00 TIP3 H +ATOM 58233 OH2 TIP3 11323 28.489 15.811 -51.601 1.00 0.00 TIP3 O +ATOM 58234 H1 TIP3 11323 29.252 15.323 -51.925 1.00 0.00 TIP3 H +ATOM 58235 H2 TIP3 11323 28.883 16.308 -50.857 1.00 0.00 TIP3 H +ATOM 58236 OH2 TIP3 11324 33.534 -1.544 -52.557 1.00 0.00 TIP3 O +ATOM 58237 H1 TIP3 11324 32.708 -1.232 -52.963 1.00 0.00 TIP3 H +ATOM 58238 H2 TIP3 11324 33.692 -2.393 -53.039 1.00 0.00 TIP3 H +ATOM 58239 OH2 TIP3 11325 19.302 16.366 -53.904 1.00 0.00 TIP3 O +ATOM 58240 H1 TIP3 11325 18.594 16.915 -54.282 1.00 0.00 TIP3 H +ATOM 58241 H2 TIP3 11325 19.040 16.259 -52.980 1.00 0.00 TIP3 H +ATOM 58242 OH2 TIP3 11326 21.771 15.946 -54.823 1.00 0.00 TIP3 O +ATOM 58243 H1 TIP3 11326 20.893 16.158 -54.427 1.00 0.00 TIP3 H +ATOM 58244 H2 TIP3 11326 21.760 16.557 -55.577 1.00 0.00 TIP3 H +ATOM 58245 OH2 TIP3 11327 25.945 15.749 -55.459 1.00 0.00 TIP3 O +ATOM 58246 H1 TIP3 11327 26.045 16.268 -56.274 1.00 0.00 TIP3 H +ATOM 58247 H2 TIP3 11327 26.552 16.321 -54.927 1.00 0.00 TIP3 H +ATOM 58248 OH2 TIP3 11328 28.737 14.521 -54.472 1.00 0.00 TIP3 O +ATOM 58249 H1 TIP3 11328 27.978 14.898 -54.942 1.00 0.00 TIP3 H +ATOM 58250 H2 TIP3 11328 29.263 15.334 -54.663 1.00 0.00 TIP3 H +ATOM 58251 OH2 TIP3 11329 31.487 16.207 -54.365 1.00 0.00 TIP3 O +ATOM 58252 H1 TIP3 11329 31.275 17.148 -54.580 1.00 0.00 TIP3 H +ATOM 58253 H2 TIP3 11329 31.526 15.851 -55.276 1.00 0.00 TIP3 H +ATOM 58254 OH2 TIP3 11330 18.828 15.054 -56.927 1.00 0.00 TIP3 O +ATOM 58255 H1 TIP3 11330 18.722 14.565 -56.084 1.00 0.00 TIP3 H +ATOM 58256 H2 TIP3 11330 19.625 14.637 -57.319 1.00 0.00 TIP3 H +ATOM 58257 OH2 TIP3 11331 20.850 13.744 -58.273 1.00 0.00 TIP3 O +ATOM 58258 H1 TIP3 11331 20.745 12.813 -58.009 1.00 0.00 TIP3 H +ATOM 58259 H2 TIP3 11331 21.708 13.946 -57.836 1.00 0.00 TIP3 H +ATOM 58260 OH2 TIP3 11332 23.396 14.202 -57.361 1.00 0.00 TIP3 O +ATOM 58261 H1 TIP3 11332 23.661 13.311 -57.650 1.00 0.00 TIP3 H +ATOM 58262 H2 TIP3 11332 23.579 14.195 -56.412 1.00 0.00 TIP3 H +ATOM 58263 OH2 TIP3 11333 26.995 -0.123 -58.212 1.00 0.00 TIP3 O +ATOM 58264 H1 TIP3 11333 26.238 -0.684 -57.957 1.00 0.00 TIP3 H +ATOM 58265 H2 TIP3 11333 27.427 -0.671 -58.874 1.00 0.00 TIP3 H +ATOM 58266 OH2 TIP3 11334 32.044 -2.339 -58.777 1.00 0.00 TIP3 O +ATOM 58267 H1 TIP3 11334 32.698 -1.653 -59.105 1.00 0.00 TIP3 H +ATOM 58268 H2 TIP3 11334 31.171 -1.879 -58.851 1.00 0.00 TIP3 H +ATOM 58269 OH2 TIP3 11335 33.821 -0.802 -59.866 1.00 0.00 TIP3 O +ATOM 58270 H1 TIP3 11335 34.441 -1.356 -60.401 1.00 0.00 TIP3 H +ATOM 58271 H2 TIP3 11335 34.326 0.055 -59.872 1.00 0.00 TIP3 H +ATOM 58272 OH2 TIP3 11336 19.312 -1.523 -60.401 1.00 0.00 TIP3 O +ATOM 58273 H1 TIP3 11336 18.498 -1.680 -60.920 1.00 0.00 TIP3 H +ATOM 58274 H2 TIP3 11336 19.705 -2.420 -60.423 1.00 0.00 TIP3 H +ATOM 58275 OH2 TIP3 11337 17.896 -1.668 -64.792 1.00 0.00 TIP3 O +ATOM 58276 H1 TIP3 11337 18.346 -0.966 -65.306 1.00 0.00 TIP3 H +ATOM 58277 H2 TIP3 11337 17.423 -1.128 -64.123 1.00 0.00 TIP3 H +ATOM 58278 OH2 TIP3 11338 23.713 -1.580 -60.617 1.00 0.00 TIP3 O +ATOM 58279 H1 TIP3 11338 24.625 -1.259 -60.732 1.00 0.00 TIP3 H +ATOM 58280 H2 TIP3 11338 23.718 -1.790 -59.680 1.00 0.00 TIP3 H +ATOM 58281 OH2 TIP3 11339 29.548 -1.579 -58.991 1.00 0.00 TIP3 O +ATOM 58282 H1 TIP3 11339 29.380 -1.393 -59.928 1.00 0.00 TIP3 H +ATOM 58283 H2 TIP3 11339 29.056 -2.433 -58.878 1.00 0.00 TIP3 H +ATOM 58284 OH2 TIP3 11340 30.771 -1.595 -63.339 1.00 0.00 TIP3 O +ATOM 58285 H1 TIP3 11340 30.059 -0.964 -63.539 1.00 0.00 TIP3 H +ATOM 58286 H2 TIP3 11340 30.296 -2.397 -63.038 1.00 0.00 TIP3 H +ATOM 58287 OH2 TIP3 11341 18.033 14.239 -63.658 1.00 0.00 TIP3 O +ATOM 58288 H1 TIP3 11341 17.336 14.146 -64.352 1.00 0.00 TIP3 H +ATOM 58289 H2 TIP3 11341 18.045 15.191 -63.529 1.00 0.00 TIP3 H +ATOM 58290 OH2 TIP3 11342 19.817 -0.037 66.200 1.00 0.00 TIP3 O +ATOM 58291 H1 TIP3 11342 20.407 -0.246 65.468 1.00 0.00 TIP3 H +ATOM 58292 H2 TIP3 11342 20.318 0.705 66.603 1.00 0.00 TIP3 H +ATOM 58293 OH2 TIP3 11343 24.862 0.393 -63.739 1.00 0.00 TIP3 O +ATOM 58294 H1 TIP3 11343 25.244 -0.125 -63.016 1.00 0.00 TIP3 H +ATOM 58295 H2 TIP3 11343 24.997 1.298 -63.361 1.00 0.00 TIP3 H +ATOM 58296 OH2 TIP3 11344 27.173 15.611 -65.538 1.00 0.00 TIP3 O +ATOM 58297 H1 TIP3 11344 28.080 15.821 -65.853 1.00 0.00 TIP3 H +ATOM 58298 H2 TIP3 11344 26.861 15.002 -66.247 1.00 0.00 TIP3 H +ATOM 58299 OH2 TIP3 11345 33.480 15.022 -62.590 1.00 0.00 TIP3 O +ATOM 58300 H1 TIP3 11345 33.353 14.233 -63.164 1.00 0.00 TIP3 H +ATOM 58301 H2 TIP3 11345 33.459 15.754 -63.235 1.00 0.00 TIP3 H +ATOM 58302 OH2 TIP3 11346 19.135 -0.926 -50.938 1.00 0.00 TIP3 O +ATOM 58303 H1 TIP3 11346 18.734 -1.782 -50.683 1.00 0.00 TIP3 H +ATOM 58304 H2 TIP3 11346 20.049 -1.044 -50.601 1.00 0.00 TIP3 H +ATOM 58305 OH2 TIP3 11347 21.164 -1.559 -49.280 1.00 0.00 TIP3 O +ATOM 58306 H1 TIP3 11347 22.056 -1.872 -49.516 1.00 0.00 TIP3 H +ATOM 58307 H2 TIP3 11347 20.797 -2.395 -48.927 1.00 0.00 TIP3 H +ATOM 58308 OH2 TIP3 11348 19.714 15.371 66.017 1.00 0.00 TIP3 O +ATOM 58309 H1 TIP3 11348 19.472 15.605 66.926 1.00 0.00 TIP3 H +ATOM 58310 H2 TIP3 11348 20.534 14.904 66.146 1.00 0.00 TIP3 H +ATOM 58311 OH2 TIP3 11349 29.602 -2.243 -49.161 1.00 0.00 TIP3 O +ATOM 58312 H1 TIP3 11349 29.623 -2.760 -48.325 1.00 0.00 TIP3 H +ATOM 58313 H2 TIP3 11349 30.485 -2.417 -49.531 1.00 0.00 TIP3 H +ATOM 58314 OH2 TIP3 11350 32.728 13.773 -50.509 1.00 0.00 TIP3 O +ATOM 58315 H1 TIP3 11350 31.940 13.646 -51.083 1.00 0.00 TIP3 H +ATOM 58316 H2 TIP3 11350 32.639 14.729 -50.328 1.00 0.00 TIP3 H +ATOM 58317 OH2 TIP3 11351 38.403 6.593 -55.469 1.00 0.00 TIP3 O +ATOM 58318 H1 TIP3 11351 38.559 5.853 -54.847 1.00 0.00 TIP3 H +ATOM 58319 H2 TIP3 11351 39.219 7.107 -55.353 1.00 0.00 TIP3 H +ATOM 58320 OH2 TIP3 11352 40.156 9.993 -57.534 1.00 0.00 TIP3 O +ATOM 58321 H1 TIP3 11352 39.194 10.120 -57.411 1.00 0.00 TIP3 H +ATOM 58322 H2 TIP3 11352 40.343 10.804 -57.037 1.00 0.00 TIP3 H +ATOM 58323 OH2 TIP3 11353 35.947 4.543 -61.554 1.00 0.00 TIP3 O +ATOM 58324 H1 TIP3 11353 35.547 5.430 -61.597 1.00 0.00 TIP3 H +ATOM 58325 H2 TIP3 11353 35.353 4.030 -62.125 1.00 0.00 TIP3 H +ATOM 58326 OH2 TIP3 11354 36.687 6.759 -59.412 1.00 0.00 TIP3 O +ATOM 58327 H1 TIP3 11354 37.027 5.984 -58.920 1.00 0.00 TIP3 H +ATOM 58328 H2 TIP3 11354 37.455 6.928 -59.979 1.00 0.00 TIP3 H +ATOM 58329 OH2 TIP3 11355 37.344 4.288 -58.339 1.00 0.00 TIP3 O +ATOM 58330 H1 TIP3 11355 38.025 3.768 -57.878 1.00 0.00 TIP3 H +ATOM 58331 H2 TIP3 11355 37.501 3.981 -59.245 1.00 0.00 TIP3 H +ATOM 58332 OH2 TIP3 11356 39.599 0.992 -54.973 1.00 0.00 TIP3 O +ATOM 58333 H1 TIP3 11356 39.300 1.376 -55.824 1.00 0.00 TIP3 H +ATOM 58334 H2 TIP3 11356 38.860 1.172 -54.368 1.00 0.00 TIP3 H +ATOM 58335 OH2 TIP3 11357 39.062 2.277 -57.180 1.00 0.00 TIP3 O +ATOM 58336 H1 TIP3 11357 39.504 3.002 -56.653 1.00 0.00 TIP3 H +ATOM 58337 H2 TIP3 11357 39.730 2.128 -57.878 1.00 0.00 TIP3 H +ATOM 58338 OH2 TIP3 11358 36.716 10.034 -63.141 1.00 0.00 TIP3 O +ATOM 58339 H1 TIP3 11358 36.474 10.382 -64.017 1.00 0.00 TIP3 H +ATOM 58340 H2 TIP3 11358 36.777 10.863 -62.620 1.00 0.00 TIP3 H +ATOM 58341 OH2 TIP3 11359 38.867 6.956 -52.631 1.00 0.00 TIP3 O +ATOM 58342 H1 TIP3 11359 39.096 7.693 -52.039 1.00 0.00 TIP3 H +ATOM 58343 H2 TIP3 11359 37.998 7.241 -52.937 1.00 0.00 TIP3 H +ATOM 58344 OH2 TIP3 11360 39.897 6.900 -62.656 1.00 0.00 TIP3 O +ATOM 58345 H1 TIP3 11360 39.594 7.671 -63.163 1.00 0.00 TIP3 H +ATOM 58346 H2 TIP3 11360 39.225 6.238 -62.829 1.00 0.00 TIP3 H +ATOM 58347 OH2 TIP3 11361 35.918 9.207 -53.650 1.00 0.00 TIP3 O +ATOM 58348 H1 TIP3 11361 35.550 9.139 -54.545 1.00 0.00 TIP3 H +ATOM 58349 H2 TIP3 11361 36.148 8.271 -53.497 1.00 0.00 TIP3 H +ATOM 58350 OH2 TIP3 11362 35.641 12.051 -57.011 1.00 0.00 TIP3 O +ATOM 58351 H1 TIP3 11362 36.577 11.754 -56.891 1.00 0.00 TIP3 H +ATOM 58352 H2 TIP3 11362 35.661 12.796 -56.403 1.00 0.00 TIP3 H +ATOM 58353 OH2 TIP3 11363 38.902 14.573 -60.612 1.00 0.00 TIP3 O +ATOM 58354 H1 TIP3 11363 38.981 14.214 -59.711 1.00 0.00 TIP3 H +ATOM 58355 H2 TIP3 11363 38.007 14.272 -60.848 1.00 0.00 TIP3 H +ATOM 58356 OH2 TIP3 11364 38.271 10.572 -52.669 1.00 0.00 TIP3 O +ATOM 58357 H1 TIP3 11364 38.556 10.121 -51.857 1.00 0.00 TIP3 H +ATOM 58358 H2 TIP3 11364 37.468 10.115 -52.977 1.00 0.00 TIP3 H +ATOM 58359 OH2 TIP3 11365 38.600 4.223 -53.838 1.00 0.00 TIP3 O +ATOM 58360 H1 TIP3 11365 38.768 4.600 -52.966 1.00 0.00 TIP3 H +ATOM 58361 H2 TIP3 11365 38.312 3.320 -53.650 1.00 0.00 TIP3 H +ATOM 58362 OH2 TIP3 11366 35.374 1.303 -59.843 1.00 0.00 TIP3 O +ATOM 58363 H1 TIP3 11366 36.057 1.240 -59.141 1.00 0.00 TIP3 H +ATOM 58364 H2 TIP3 11366 35.814 1.001 -60.658 1.00 0.00 TIP3 H +ATOM 58365 OH2 TIP3 11367 36.662 1.990 -64.448 1.00 0.00 TIP3 O +ATOM 58366 H1 TIP3 11367 37.101 2.641 -65.036 1.00 0.00 TIP3 H +ATOM 58367 H2 TIP3 11367 35.927 2.584 -64.186 1.00 0.00 TIP3 H +ATOM 58368 OH2 TIP3 11368 38.362 3.286 -60.859 1.00 0.00 TIP3 O +ATOM 58369 H1 TIP3 11368 37.464 3.386 -61.206 1.00 0.00 TIP3 H +ATOM 58370 H2 TIP3 11368 38.622 2.373 -61.059 1.00 0.00 TIP3 H +ATOM 58371 OH2 TIP3 11369 38.871 9.083 -50.522 1.00 0.00 TIP3 O +ATOM 58372 H1 TIP3 11369 39.514 9.282 -49.845 1.00 0.00 TIP3 H +ATOM 58373 H2 TIP3 11369 38.056 9.108 -49.977 1.00 0.00 TIP3 H +ATOM 58374 OH2 TIP3 11370 -40.704 0.357 -61.291 1.00 0.00 TIP3 O +ATOM 58375 H1 TIP3 11370 -40.792 -0.617 -61.239 1.00 0.00 TIP3 H +ATOM 58376 H2 TIP3 11370 -39.810 0.412 -61.666 1.00 0.00 TIP3 H +ATOM 58377 OH2 TIP3 11371 39.023 7.759 -58.297 1.00 0.00 TIP3 O +ATOM 58378 H1 TIP3 11371 39.738 8.404 -58.490 1.00 0.00 TIP3 H +ATOM 58379 H2 TIP3 11371 39.257 7.485 -57.390 1.00 0.00 TIP3 H +ATOM 58380 OH2 TIP3 11372 36.171 6.774 -52.588 1.00 0.00 TIP3 O +ATOM 58381 H1 TIP3 11372 36.355 6.282 -51.764 1.00 0.00 TIP3 H +ATOM 58382 H2 TIP3 11372 35.572 6.164 -53.058 1.00 0.00 TIP3 H +ATOM 58383 OH2 TIP3 11373 37.375 6.701 -65.983 1.00 0.00 TIP3 O +ATOM 58384 H1 TIP3 11373 37.966 7.277 -65.460 1.00 0.00 TIP3 H +ATOM 58385 H2 TIP3 11373 36.488 6.894 -65.614 1.00 0.00 TIP3 H +ATOM 58386 OH2 TIP3 11374 37.811 1.506 -53.052 1.00 0.00 TIP3 O +ATOM 58387 H1 TIP3 11374 36.912 1.856 -53.135 1.00 0.00 TIP3 H +ATOM 58388 H2 TIP3 11374 37.704 0.675 -52.568 1.00 0.00 TIP3 H +ATOM 58389 OH2 TIP3 11375 37.180 13.504 -54.230 1.00 0.00 TIP3 O +ATOM 58390 H1 TIP3 11375 37.538 12.692 -54.670 1.00 0.00 TIP3 H +ATOM 58391 H2 TIP3 11375 37.874 13.644 -53.588 1.00 0.00 TIP3 H +ATOM 58392 OH2 TIP3 11376 38.759 8.560 -64.464 1.00 0.00 TIP3 O +ATOM 58393 H1 TIP3 11376 38.066 8.939 -63.883 1.00 0.00 TIP3 H +ATOM 58394 H2 TIP3 11376 39.222 9.376 -64.692 1.00 0.00 TIP3 H +ATOM 58395 OH2 TIP3 11377 39.139 11.211 -65.533 1.00 0.00 TIP3 O +ATOM 58396 H1 TIP3 11377 39.757 11.865 -65.188 1.00 0.00 TIP3 H +ATOM 58397 H2 TIP3 11377 39.721 10.825 -66.206 1.00 0.00 TIP3 H +ATOM 58398 OH2 TIP3 11378 37.452 3.949 66.204 1.00 0.00 TIP3 O +ATOM 58399 H1 TIP3 11378 37.622 4.903 66.052 1.00 0.00 TIP3 H +ATOM 58400 H2 TIP3 11378 36.732 3.805 65.567 1.00 0.00 TIP3 H +ATOM 58401 OH2 TIP3 11379 38.436 -1.301 -57.647 1.00 0.00 TIP3 O +ATOM 58402 H1 TIP3 11379 38.269 -1.290 -58.614 1.00 0.00 TIP3 H +ATOM 58403 H2 TIP3 11379 38.067 -2.170 -57.400 1.00 0.00 TIP3 H +ATOM 58404 OH2 TIP3 11380 37.313 12.497 -61.567 1.00 0.00 TIP3 O +ATOM 58405 H1 TIP3 11380 36.496 13.013 -61.669 1.00 0.00 TIP3 H +ATOM 58406 H2 TIP3 11380 37.853 12.952 -62.233 1.00 0.00 TIP3 H +ATOM 58407 OH2 TIP3 11381 36.592 15.203 -50.309 1.00 0.00 TIP3 O +ATOM 58408 H1 TIP3 11381 37.161 15.039 -49.533 1.00 0.00 TIP3 H +ATOM 58409 H2 TIP3 11381 36.179 14.327 -50.439 1.00 0.00 TIP3 H +ATOM 58410 OH2 TIP3 11382 36.497 8.957 -49.225 1.00 0.00 TIP3 O +ATOM 58411 H1 TIP3 11382 36.665 8.054 -49.550 1.00 0.00 TIP3 H +ATOM 58412 H2 TIP3 11382 35.803 9.247 -49.843 1.00 0.00 TIP3 H +ATOM 58413 OH2 TIP3 11383 37.448 6.204 -49.856 1.00 0.00 TIP3 O +ATOM 58414 H1 TIP3 11383 37.807 5.318 -49.986 1.00 0.00 TIP3 H +ATOM 58415 H2 TIP3 11383 37.253 6.201 -48.907 1.00 0.00 TIP3 H +ATOM 58416 OH2 TIP3 11384 38.201 1.692 -49.710 1.00 0.00 TIP3 O +ATOM 58417 H1 TIP3 11384 38.486 0.990 -50.324 1.00 0.00 TIP3 H +ATOM 58418 H2 TIP3 11384 38.303 1.289 -48.825 1.00 0.00 TIP3 H +ATOM 58419 OH2 TIP3 11385 36.535 10.782 66.215 1.00 0.00 TIP3 O +ATOM 58420 H1 TIP3 11385 37.473 11.021 66.383 1.00 0.00 TIP3 H +ATOM 58421 H2 TIP3 11385 36.632 10.308 65.382 1.00 0.00 TIP3 H +ATOM 58422 OH2 TIP3 11386 35.325 16.211 -61.096 1.00 0.00 TIP3 O +ATOM 58423 H1 TIP3 11386 34.593 15.712 -61.520 1.00 0.00 TIP3 H +ATOM 58424 H2 TIP3 11386 35.636 15.593 -60.407 1.00 0.00 TIP3 H +ATOM 58425 OH2 TIP3 11387 36.137 14.346 -59.183 1.00 0.00 TIP3 O +ATOM 58426 H1 TIP3 11387 35.864 13.440 -58.987 1.00 0.00 TIP3 H +ATOM 58427 H2 TIP3 11387 36.437 14.668 -58.316 1.00 0.00 TIP3 H +ATOM 58428 OH2 TIP3 11388 36.206 7.438 -56.698 1.00 0.00 TIP3 O +ATOM 58429 H1 TIP3 11388 36.406 7.367 -57.656 1.00 0.00 TIP3 H +ATOM 58430 H2 TIP3 11388 37.110 7.266 -56.348 1.00 0.00 TIP3 H +ATOM 58431 OH2 TIP3 11389 35.775 2.756 -50.542 1.00 0.00 TIP3 O +ATOM 58432 H1 TIP3 11389 36.717 2.543 -50.379 1.00 0.00 TIP3 H +ATOM 58433 H2 TIP3 11389 35.349 1.921 -50.296 1.00 0.00 TIP3 H +ATOM 58434 OH2 TIP3 11390 36.873 0.999 -57.638 1.00 0.00 TIP3 O +ATOM 58435 H1 TIP3 11390 37.461 0.223 -57.517 1.00 0.00 TIP3 H +ATOM 58436 H2 TIP3 11390 37.536 1.675 -57.392 1.00 0.00 TIP3 H +ATOM 58437 OH2 TIP3 11391 35.299 4.066 -56.679 1.00 0.00 TIP3 O +ATOM 58438 H1 TIP3 11391 35.858 3.785 -57.436 1.00 0.00 TIP3 H +ATOM 58439 H2 TIP3 11391 35.799 4.859 -56.423 1.00 0.00 TIP3 H +ATOM 58440 OH2 TIP3 11392 35.664 0.295 -62.637 1.00 0.00 TIP3 O +ATOM 58441 H1 TIP3 11392 34.720 0.517 -62.774 1.00 0.00 TIP3 H +ATOM 58442 H2 TIP3 11392 36.081 0.797 -63.355 1.00 0.00 TIP3 H +ATOM 58443 OH2 TIP3 11393 35.611 -1.070 -54.337 1.00 0.00 TIP3 O +ATOM 58444 H1 TIP3 11393 34.999 -1.224 -53.596 1.00 0.00 TIP3 H +ATOM 58445 H2 TIP3 11393 35.217 -0.342 -54.838 1.00 0.00 TIP3 H +ATOM 58446 OH2 TIP3 11394 37.910 12.049 -50.077 1.00 0.00 TIP3 O +ATOM 58447 H1 TIP3 11394 37.168 12.268 -50.674 1.00 0.00 TIP3 H +ATOM 58448 H2 TIP3 11394 37.484 12.066 -49.224 1.00 0.00 TIP3 H +ATOM 58449 OH2 TIP3 11395 38.182 16.459 -53.825 1.00 0.00 TIP3 O +ATOM 58450 H1 TIP3 11395 37.401 16.800 -54.298 1.00 0.00 TIP3 H +ATOM 58451 H2 TIP3 11395 37.816 16.089 -53.017 1.00 0.00 TIP3 H +ATOM 58452 OH2 TIP3 11396 37.510 15.116 -56.837 1.00 0.00 TIP3 O +ATOM 58453 H1 TIP3 11396 37.471 14.589 -56.016 1.00 0.00 TIP3 H +ATOM 58454 H2 TIP3 11396 38.301 14.692 -57.247 1.00 0.00 TIP3 H +ATOM 58455 OH2 TIP3 11397 39.333 13.732 -58.121 1.00 0.00 TIP3 O +ATOM 58456 H1 TIP3 11397 39.272 12.783 -57.890 1.00 0.00 TIP3 H +ATOM 58457 H2 TIP3 11397 40.203 13.866 -57.698 1.00 0.00 TIP3 H +ATOM 58458 OH2 TIP3 11398 37.912 -1.622 -60.218 1.00 0.00 TIP3 O +ATOM 58459 H1 TIP3 11398 37.273 -1.715 -60.949 1.00 0.00 TIP3 H +ATOM 58460 H2 TIP3 11398 38.591 -2.273 -60.433 1.00 0.00 TIP3 H +ATOM 58461 OH2 TIP3 11399 36.850 -1.720 -64.723 1.00 0.00 TIP3 O +ATOM 58462 H1 TIP3 11399 37.418 -1.030 -65.145 1.00 0.00 TIP3 H +ATOM 58463 H2 TIP3 11399 36.329 -1.157 -64.115 1.00 0.00 TIP3 H +ATOM 58464 OH2 TIP3 11400 36.481 13.980 -63.590 1.00 0.00 TIP3 O +ATOM 58465 H1 TIP3 11400 36.007 14.201 -64.406 1.00 0.00 TIP3 H +ATOM 58466 H2 TIP3 11400 36.908 14.847 -63.403 1.00 0.00 TIP3 H +ATOM 58467 OH2 TIP3 11401 38.664 -0.026 66.384 1.00 0.00 TIP3 O +ATOM 58468 H1 TIP3 11401 39.212 -0.263 65.622 1.00 0.00 TIP3 H +ATOM 58469 H2 TIP3 11401 39.284 0.613 66.762 1.00 0.00 TIP3 H +ATOM 58470 OH2 TIP3 11402 38.058 -0.924 -50.797 1.00 0.00 TIP3 O +ATOM 58471 H1 TIP3 11402 37.706 -1.803 -50.587 1.00 0.00 TIP3 H +ATOM 58472 H2 TIP3 11402 39.005 -1.058 -50.658 1.00 0.00 TIP3 H +ATOM 58473 OH2 TIP3 11403 38.459 15.265 65.823 1.00 0.00 TIP3 O +ATOM 58474 H1 TIP3 11403 38.225 15.678 66.681 1.00 0.00 TIP3 H +ATOM 58475 H2 TIP3 11403 39.346 15.004 66.034 1.00 0.00 TIP3 H +ATOM 58476 OH2 TIP3 11404 -28.209 26.522 -60.569 1.00 0.00 TIP3 O +ATOM 58477 H1 TIP3 11404 -28.224 27.500 -60.610 1.00 0.00 TIP3 H +ATOM 58478 H2 TIP3 11404 -28.917 26.284 -61.187 1.00 0.00 TIP3 H +ATOM 58479 OH2 TIP3 11405 -29.282 25.639 -57.159 1.00 0.00 TIP3 O +ATOM 58480 H1 TIP3 11405 -29.320 25.050 -56.389 1.00 0.00 TIP3 H +ATOM 58481 H2 TIP3 11405 -29.702 25.070 -57.837 1.00 0.00 TIP3 H +ATOM 58482 OH2 TIP3 11406 -36.918 25.511 -55.499 1.00 0.00 TIP3 O +ATOM 58483 H1 TIP3 11406 -36.897 24.773 -54.850 1.00 0.00 TIP3 H +ATOM 58484 H2 TIP3 11406 -36.137 26.007 -55.220 1.00 0.00 TIP3 H +ATOM 58485 OH2 TIP3 11407 -25.753 28.762 -58.753 1.00 0.00 TIP3 O +ATOM 58486 H1 TIP3 11407 -25.995 27.978 -58.245 1.00 0.00 TIP3 H +ATOM 58487 H2 TIP3 11407 -25.606 29.424 -58.055 1.00 0.00 TIP3 H +ATOM 58488 OH2 TIP3 11408 -36.150 29.865 -56.997 1.00 0.00 TIP3 O +ATOM 58489 H1 TIP3 11408 -36.341 28.989 -57.382 1.00 0.00 TIP3 H +ATOM 58490 H2 TIP3 11408 -35.177 29.789 -56.989 1.00 0.00 TIP3 H +ATOM 58491 OH2 TIP3 11409 -39.576 23.394 -61.260 1.00 0.00 TIP3 O +ATOM 58492 H1 TIP3 11409 -39.635 24.311 -61.586 1.00 0.00 TIP3 H +ATOM 58493 H2 TIP3 11409 -39.839 22.926 -62.055 1.00 0.00 TIP3 H +ATOM 58494 OH2 TIP3 11410 -38.610 25.704 -59.266 1.00 0.00 TIP3 O +ATOM 58495 H1 TIP3 11410 -38.421 24.772 -59.016 1.00 0.00 TIP3 H +ATOM 58496 H2 TIP3 11410 -38.119 25.790 -60.095 1.00 0.00 TIP3 H +ATOM 58497 OH2 TIP3 11411 -28.621 33.820 -58.554 1.00 0.00 TIP3 O +ATOM 58498 H1 TIP3 11411 -27.908 33.203 -58.839 1.00 0.00 TIP3 H +ATOM 58499 H2 TIP3 11411 -28.744 33.544 -57.648 1.00 0.00 TIP3 H +ATOM 58500 OH2 TIP3 11412 -30.729 27.655 -56.083 1.00 0.00 TIP3 O +ATOM 58501 H1 TIP3 11412 -30.327 27.099 -56.788 1.00 0.00 TIP3 H +ATOM 58502 H2 TIP3 11412 -29.909 28.109 -55.765 1.00 0.00 TIP3 H +ATOM 58503 OH2 TIP3 11413 -22.380 19.824 -55.875 1.00 0.00 TIP3 O +ATOM 58504 H1 TIP3 11413 -22.204 20.426 -55.124 1.00 0.00 TIP3 H +ATOM 58505 H2 TIP3 11413 -21.788 20.225 -56.530 1.00 0.00 TIP3 H +ATOM 58506 OH2 TIP3 11414 -27.754 22.625 -56.213 1.00 0.00 TIP3 O +ATOM 58507 H1 TIP3 11414 -27.630 21.656 -56.256 1.00 0.00 TIP3 H +ATOM 58508 H2 TIP3 11414 -27.915 22.760 -57.166 1.00 0.00 TIP3 H +ATOM 58509 OH2 TIP3 11415 -34.698 20.711 -59.078 1.00 0.00 TIP3 O +ATOM 58510 H1 TIP3 11415 -34.582 21.538 -59.587 1.00 0.00 TIP3 H +ATOM 58511 H2 TIP3 11415 -35.049 20.119 -59.762 1.00 0.00 TIP3 H +ATOM 58512 OH2 TIP3 11416 -26.527 20.725 -61.167 1.00 0.00 TIP3 O +ATOM 58513 H1 TIP3 11416 -26.430 20.536 -60.199 1.00 0.00 TIP3 H +ATOM 58514 H2 TIP3 11416 -26.073 21.568 -61.265 1.00 0.00 TIP3 H +ATOM 58515 OH2 TIP3 11417 -37.939 23.230 -58.330 1.00 0.00 TIP3 O +ATOM 58516 H1 TIP3 11417 -37.402 22.577 -57.861 1.00 0.00 TIP3 H +ATOM 58517 H2 TIP3 11417 -37.952 22.819 -59.214 1.00 0.00 TIP3 H +ATOM 58518 OH2 TIP3 11418 -32.929 24.700 -58.959 1.00 0.00 TIP3 O +ATOM 58519 H1 TIP3 11418 -32.228 24.099 -58.634 1.00 0.00 TIP3 H +ATOM 58520 H2 TIP3 11418 -33.406 24.054 -59.526 1.00 0.00 TIP3 H +ATOM 58521 OH2 TIP3 11419 -21.835 21.301 -53.577 1.00 0.00 TIP3 O +ATOM 58522 H1 TIP3 11419 -22.490 22.022 -53.724 1.00 0.00 TIP3 H +ATOM 58523 H2 TIP3 11419 -21.913 21.199 -52.614 1.00 0.00 TIP3 H +ATOM 58524 OH2 TIP3 11420 -35.748 19.649 -54.991 1.00 0.00 TIP3 O +ATOM 58525 H1 TIP3 11420 -36.039 20.208 -55.744 1.00 0.00 TIP3 H +ATOM 58526 H2 TIP3 11420 -36.434 19.857 -54.319 1.00 0.00 TIP3 H +ATOM 58527 OH2 TIP3 11421 -28.579 29.092 -61.459 1.00 0.00 TIP3 O +ATOM 58528 H1 TIP3 11421 -28.715 28.826 -62.384 1.00 0.00 TIP3 H +ATOM 58529 H2 TIP3 11421 -28.753 30.060 -61.517 1.00 0.00 TIP3 H +ATOM 58530 OH2 TIP3 11422 -33.323 27.263 -54.902 1.00 0.00 TIP3 O +ATOM 58531 H1 TIP3 11422 -33.992 27.855 -54.497 1.00 0.00 TIP3 H +ATOM 58532 H2 TIP3 11422 -32.552 27.841 -54.944 1.00 0.00 TIP3 H +ATOM 58533 OH2 TIP3 11423 -25.005 20.205 -58.676 1.00 0.00 TIP3 O +ATOM 58534 H1 TIP3 11423 -25.452 19.515 -58.169 1.00 0.00 TIP3 H +ATOM 58535 H2 TIP3 11423 -24.441 20.638 -58.018 1.00 0.00 TIP3 H +ATOM 58536 OH2 TIP3 11424 -36.185 21.422 -56.946 1.00 0.00 TIP3 O +ATOM 58537 H1 TIP3 11424 -35.601 22.149 -56.645 1.00 0.00 TIP3 H +ATOM 58538 H2 TIP3 11424 -35.687 21.077 -57.728 1.00 0.00 TIP3 H +ATOM 58539 OH2 TIP3 11425 -34.830 29.274 -54.070 1.00 0.00 TIP3 O +ATOM 58540 H1 TIP3 11425 -34.866 30.229 -54.270 1.00 0.00 TIP3 H +ATOM 58541 H2 TIP3 11425 -35.653 29.171 -53.538 1.00 0.00 TIP3 H +ATOM 58542 OH2 TIP3 11426 -38.743 28.901 -63.155 1.00 0.00 TIP3 O +ATOM 58543 H1 TIP3 11426 -39.009 29.193 -64.033 1.00 0.00 TIP3 H +ATOM 58544 H2 TIP3 11426 -38.618 29.711 -62.630 1.00 0.00 TIP3 H +ATOM 58545 OH2 TIP3 11427 -25.130 30.560 -56.403 1.00 0.00 TIP3 O +ATOM 58546 H1 TIP3 11427 -26.090 30.693 -56.278 1.00 0.00 TIP3 H +ATOM 58547 H2 TIP3 11427 -24.860 31.467 -56.638 1.00 0.00 TIP3 H +ATOM 58548 OH2 TIP3 11428 -24.803 18.843 -54.959 1.00 0.00 TIP3 O +ATOM 58549 H1 TIP3 11428 -25.573 19.426 -55.096 1.00 0.00 TIP3 H +ATOM 58550 H2 TIP3 11428 -24.129 19.258 -55.535 1.00 0.00 TIP3 H +ATOM 58551 OH2 TIP3 11429 -32.037 16.891 -57.639 1.00 0.00 TIP3 O +ATOM 58552 H1 TIP3 11429 -32.147 15.918 -57.573 1.00 0.00 TIP3 H +ATOM 58553 H2 TIP3 11429 -32.868 17.200 -57.231 1.00 0.00 TIP3 H +ATOM 58554 OH2 TIP3 11430 -26.880 32.334 -59.831 1.00 0.00 TIP3 O +ATOM 58555 H1 TIP3 11430 -26.450 31.613 -60.338 1.00 0.00 TIP3 H +ATOM 58556 H2 TIP3 11430 -26.371 33.110 -60.166 1.00 0.00 TIP3 H +ATOM 58557 OH2 TIP3 11431 -25.624 30.250 -61.279 1.00 0.00 TIP3 O +ATOM 58558 H1 TIP3 11431 -25.926 29.577 -61.911 1.00 0.00 TIP3 H +ATOM 58559 H2 TIP3 11431 -25.626 29.746 -60.446 1.00 0.00 TIP3 H +ATOM 58560 OH2 TIP3 11432 -24.041 28.861 -52.798 1.00 0.00 TIP3 O +ATOM 58561 H1 TIP3 11432 -23.885 28.198 -53.510 1.00 0.00 TIP3 H +ATOM 58562 H2 TIP3 11432 -23.807 29.671 -53.278 1.00 0.00 TIP3 H +ATOM 58563 OH2 TIP3 11433 -29.546 25.737 -63.072 1.00 0.00 TIP3 O +ATOM 58564 H1 TIP3 11433 -30.233 26.325 -63.433 1.00 0.00 TIP3 H +ATOM 58565 H2 TIP3 11433 -28.819 25.825 -63.711 1.00 0.00 TIP3 H +ATOM 58566 OH2 TIP3 11434 -29.463 24.264 -65.984 1.00 0.00 TIP3 O +ATOM 58567 H1 TIP3 11434 -28.748 24.293 -65.326 1.00 0.00 TIP3 H +ATOM 58568 H2 TIP3 11434 -29.186 23.584 -66.606 1.00 0.00 TIP3 H +ATOM 58569 OH2 TIP3 11435 -22.329 25.108 -55.373 1.00 0.00 TIP3 O +ATOM 58570 H1 TIP3 11435 -22.719 25.771 -54.769 1.00 0.00 TIP3 H +ATOM 58571 H2 TIP3 11435 -21.575 25.586 -55.755 1.00 0.00 TIP3 H +ATOM 58572 OH2 TIP3 11436 -26.063 25.927 -62.111 1.00 0.00 TIP3 O +ATOM 58573 H1 TIP3 11436 -26.814 26.186 -61.523 1.00 0.00 TIP3 H +ATOM 58574 H2 TIP3 11436 -25.576 25.291 -61.551 1.00 0.00 TIP3 H +ATOM 58575 OH2 TIP3 11437 -26.156 24.167 -52.992 1.00 0.00 TIP3 O +ATOM 58576 H1 TIP3 11437 -25.984 25.039 -52.614 1.00 0.00 TIP3 H +ATOM 58577 H2 TIP3 11437 -26.683 24.402 -53.789 1.00 0.00 TIP3 H +ATOM 58578 OH2 TIP3 11438 -34.402 26.640 -60.201 1.00 0.00 TIP3 O +ATOM 58579 H1 TIP3 11438 -34.853 26.233 -60.988 1.00 0.00 TIP3 H +ATOM 58580 H2 TIP3 11438 -33.862 25.881 -59.884 1.00 0.00 TIP3 H +ATOM 58581 OH2 TIP3 11439 -33.445 30.211 -57.571 1.00 0.00 TIP3 O +ATOM 58582 H1 TIP3 11439 -33.412 29.660 -58.380 1.00 0.00 TIP3 H +ATOM 58583 H2 TIP3 11439 -32.773 29.959 -56.931 1.00 0.00 TIP3 H +ATOM 58584 OH2 TIP3 11440 -34.171 25.321 -56.529 1.00 0.00 TIP3 O +ATOM 58585 H1 TIP3 11440 -33.643 25.399 -57.345 1.00 0.00 TIP3 H +ATOM 58586 H2 TIP3 11440 -33.791 26.014 -55.945 1.00 0.00 TIP3 H +ATOM 58587 OH2 TIP3 11441 -27.749 30.961 -55.852 1.00 0.00 TIP3 O +ATOM 58588 H1 TIP3 11441 -27.911 31.610 -55.153 1.00 0.00 TIP3 H +ATOM 58589 H2 TIP3 11441 -27.916 30.111 -55.391 1.00 0.00 TIP3 H +ATOM 58590 OH2 TIP3 11442 -33.194 29.777 -51.839 1.00 0.00 TIP3 O +ATOM 58591 H1 TIP3 11442 -33.633 30.502 -51.339 1.00 0.00 TIP3 H +ATOM 58592 H2 TIP3 11442 -33.869 29.575 -52.529 1.00 0.00 TIP3 H +ATOM 58593 OH2 TIP3 11443 -27.200 25.187 -64.466 1.00 0.00 TIP3 O +ATOM 58594 H1 TIP3 11443 -26.673 25.360 -63.650 1.00 0.00 TIP3 H +ATOM 58595 H2 TIP3 11443 -26.750 25.718 -65.155 1.00 0.00 TIP3 H +ATOM 58596 OH2 TIP3 11444 -36.217 26.022 -52.772 1.00 0.00 TIP3 O +ATOM 58597 H1 TIP3 11444 -36.170 26.636 -52.019 1.00 0.00 TIP3 H +ATOM 58598 H2 TIP3 11444 -37.194 25.929 -52.847 1.00 0.00 TIP3 H +ATOM 58599 OH2 TIP3 11445 -29.586 31.824 -60.840 1.00 0.00 TIP3 O +ATOM 58600 H1 TIP3 11445 -29.021 32.253 -60.184 1.00 0.00 TIP3 H +ATOM 58601 H2 TIP3 11445 -30.010 32.584 -61.280 1.00 0.00 TIP3 H +ATOM 58602 OH2 TIP3 11446 -34.942 31.738 -51.143 1.00 0.00 TIP3 O +ATOM 58603 H1 TIP3 11446 -35.050 31.721 -52.108 1.00 0.00 TIP3 H +ATOM 58604 H2 TIP3 11446 -35.863 31.693 -50.813 1.00 0.00 TIP3 H +ATOM 58605 OH2 TIP3 11447 -23.495 16.878 -64.629 1.00 0.00 TIP3 O +ATOM 58606 H1 TIP3 11447 -24.434 16.995 -64.352 1.00 0.00 TIP3 H +ATOM 58607 H2 TIP3 11447 -23.276 17.752 -64.990 1.00 0.00 TIP3 H +ATOM 58608 OH2 TIP3 11448 -35.503 25.619 -62.555 1.00 0.00 TIP3 O +ATOM 58609 H1 TIP3 11448 -35.844 26.369 -63.090 1.00 0.00 TIP3 H +ATOM 58610 H2 TIP3 11448 -36.150 24.944 -62.857 1.00 0.00 TIP3 H +ATOM 58611 OH2 TIP3 11449 -22.364 31.180 66.004 1.00 0.00 TIP3 O +ATOM 58612 H1 TIP3 11449 -22.242 32.127 66.195 1.00 0.00 TIP3 H +ATOM 58613 H2 TIP3 11449 -21.437 30.894 66.063 1.00 0.00 TIP3 H +ATOM 58614 OH2 TIP3 11450 -39.222 28.080 -53.473 1.00 0.00 TIP3 O +ATOM 58615 H1 TIP3 11450 -40.087 28.209 -53.883 1.00 0.00 TIP3 H +ATOM 58616 H2 TIP3 11450 -39.307 27.136 -53.227 1.00 0.00 TIP3 H +ATOM 58617 OH2 TIP3 11451 -39.121 30.933 -56.961 1.00 0.00 TIP3 O +ATOM 58618 H1 TIP3 11451 -38.183 30.805 -56.754 1.00 0.00 TIP3 H +ATOM 58619 H2 TIP3 11451 -39.377 31.594 -56.287 1.00 0.00 TIP3 H +ATOM 58620 OH2 TIP3 11452 -21.415 31.476 -51.223 1.00 0.00 TIP3 O +ATOM 58621 H1 TIP3 11452 -21.548 30.510 -51.250 1.00 0.00 TIP3 H +ATOM 58622 H2 TIP3 11452 -22.283 31.739 -50.838 1.00 0.00 TIP3 H +ATOM 58623 OH2 TIP3 11453 -30.503 31.067 -52.410 1.00 0.00 TIP3 O +ATOM 58624 H1 TIP3 11453 -30.415 31.873 -51.848 1.00 0.00 TIP3 H +ATOM 58625 H2 TIP3 11453 -31.346 30.671 -52.116 1.00 0.00 TIP3 H +ATOM 58626 OH2 TIP3 11454 -30.025 34.776 -62.610 1.00 0.00 TIP3 O +ATOM 58627 H1 TIP3 11454 -30.047 34.767 -63.587 1.00 0.00 TIP3 H +ATOM 58628 H2 TIP3 11454 -29.998 35.721 -62.369 1.00 0.00 TIP3 H +ATOM 58629 OH2 TIP3 11455 -36.380 33.682 -60.758 1.00 0.00 TIP3 O +ATOM 58630 H1 TIP3 11455 -36.237 33.259 -59.883 1.00 0.00 TIP3 H +ATOM 58631 H2 TIP3 11455 -37.241 33.291 -60.964 1.00 0.00 TIP3 H +ATOM 58632 OH2 TIP3 11456 -27.066 33.992 -65.591 1.00 0.00 TIP3 O +ATOM 58633 H1 TIP3 11456 -26.501 33.308 -66.031 1.00 0.00 TIP3 H +ATOM 58634 H2 TIP3 11456 -26.929 33.756 -64.661 1.00 0.00 TIP3 H +ATOM 58635 OH2 TIP3 11457 -27.288 33.910 -62.782 1.00 0.00 TIP3 O +ATOM 58636 H1 TIP3 11457 -28.243 34.030 -62.596 1.00 0.00 TIP3 H +ATOM 58637 H2 TIP3 11457 -27.069 33.167 -62.204 1.00 0.00 TIP3 H +ATOM 58638 OH2 TIP3 11458 -24.546 22.902 -50.678 1.00 0.00 TIP3 O +ATOM 58639 H1 TIP3 11458 -24.651 23.425 -51.497 1.00 0.00 TIP3 H +ATOM 58640 H2 TIP3 11458 -24.259 22.053 -51.054 1.00 0.00 TIP3 H +ATOM 58641 OH2 TIP3 11459 -37.132 29.470 -52.738 1.00 0.00 TIP3 O +ATOM 58642 H1 TIP3 11459 -36.944 29.076 -51.863 1.00 0.00 TIP3 H +ATOM 58643 H2 TIP3 11459 -38.000 29.036 -52.923 1.00 0.00 TIP3 H +ATOM 58644 OH2 TIP3 11460 -34.423 17.947 -56.790 1.00 0.00 TIP3 O +ATOM 58645 H1 TIP3 11460 -35.314 17.737 -57.146 1.00 0.00 TIP3 H +ATOM 58646 H2 TIP3 11460 -34.626 18.732 -56.263 1.00 0.00 TIP3 H +ATOM 58647 OH2 TIP3 11461 -29.745 17.528 -53.428 1.00 0.00 TIP3 O +ATOM 58648 H1 TIP3 11461 -29.364 17.108 -52.635 1.00 0.00 TIP3 H +ATOM 58649 H2 TIP3 11461 -30.718 17.441 -53.288 1.00 0.00 TIP3 H +ATOM 58650 OH2 TIP3 11462 -26.682 21.520 -52.959 1.00 0.00 TIP3 O +ATOM 58651 H1 TIP3 11462 -26.829 21.134 -52.051 1.00 0.00 TIP3 H +ATOM 58652 H2 TIP3 11462 -26.635 22.474 -52.837 1.00 0.00 TIP3 H +ATOM 58653 OH2 TIP3 11463 -25.698 26.197 65.798 1.00 0.00 TIP3 O +ATOM 58654 H1 TIP3 11463 -25.803 26.100 64.837 1.00 0.00 TIP3 H +ATOM 58655 H2 TIP3 11463 -24.901 26.752 65.814 1.00 0.00 TIP3 H +ATOM 58656 OH2 TIP3 11464 -30.220 20.222 -65.967 1.00 0.00 TIP3 O +ATOM 58657 H1 TIP3 11464 -30.487 20.173 -65.031 1.00 0.00 TIP3 H +ATOM 58658 H2 TIP3 11464 -30.366 19.300 -66.199 1.00 0.00 TIP3 H +ATOM 58659 OH2 TIP3 11465 -34.293 22.852 -55.501 1.00 0.00 TIP3 O +ATOM 58660 H1 TIP3 11465 -35.040 22.829 -54.871 1.00 0.00 TIP3 H +ATOM 58661 H2 TIP3 11465 -34.419 23.739 -55.915 1.00 0.00 TIP3 H +ATOM 58662 OH2 TIP3 11466 -34.312 22.923 -60.673 1.00 0.00 TIP3 O +ATOM 58663 H1 TIP3 11466 -35.274 22.765 -60.795 1.00 0.00 TIP3 H +ATOM 58664 H2 TIP3 11466 -33.997 22.666 -61.559 1.00 0.00 TIP3 H +ATOM 58665 OH2 TIP3 11467 -28.857 23.471 -61.916 1.00 0.00 TIP3 O +ATOM 58666 H1 TIP3 11467 -29.228 24.297 -62.299 1.00 0.00 TIP3 H +ATOM 58667 H2 TIP3 11467 -28.159 23.256 -62.550 1.00 0.00 TIP3 H +ATOM 58668 OH2 TIP3 11468 -30.046 23.660 -50.223 1.00 0.00 TIP3 O +ATOM 58669 H1 TIP3 11468 -30.535 22.801 -50.147 1.00 0.00 TIP3 H +ATOM 58670 H2 TIP3 11468 -29.225 23.387 -49.783 1.00 0.00 TIP3 H +ATOM 58671 OH2 TIP3 11469 -27.647 23.212 -59.138 1.00 0.00 TIP3 O +ATOM 58672 H1 TIP3 11469 -28.157 23.583 -59.872 1.00 0.00 TIP3 H +ATOM 58673 H2 TIP3 11469 -27.805 22.249 -59.310 1.00 0.00 TIP3 H +ATOM 58674 OH2 TIP3 11470 -36.670 22.993 -53.896 1.00 0.00 TIP3 O +ATOM 58675 H1 TIP3 11470 -36.657 23.457 -53.045 1.00 0.00 TIP3 H +ATOM 58676 H2 TIP3 11470 -37.216 22.219 -53.680 1.00 0.00 TIP3 H +ATOM 58677 OH2 TIP3 11471 -33.323 20.370 65.158 1.00 0.00 TIP3 O +ATOM 58678 H1 TIP3 11471 -33.802 20.032 65.940 1.00 0.00 TIP3 H +ATOM 58679 H2 TIP3 11471 -33.966 20.984 64.778 1.00 0.00 TIP3 H +ATOM 58680 OH2 TIP3 11472 -39.657 20.716 -59.534 1.00 0.00 TIP3 O +ATOM 58681 H1 TIP3 11472 -39.194 20.121 -58.914 1.00 0.00 TIP3 H +ATOM 58682 H2 TIP3 11472 -39.977 20.111 -60.230 1.00 0.00 TIP3 H +ATOM 58683 OH2 TIP3 11473 -38.819 21.039 -64.469 1.00 0.00 TIP3 O +ATOM 58684 H1 TIP3 11473 -38.257 21.637 -65.017 1.00 0.00 TIP3 H +ATOM 58685 H2 TIP3 11473 -39.496 21.675 -64.218 1.00 0.00 TIP3 H +ATOM 58686 OH2 TIP3 11474 -28.570 24.450 -54.431 1.00 0.00 TIP3 O +ATOM 58687 H1 TIP3 11474 -28.252 23.846 -55.144 1.00 0.00 TIP3 H +ATOM 58688 H2 TIP3 11474 -29.196 23.872 -53.951 1.00 0.00 TIP3 H +ATOM 58689 OH2 TIP3 11475 -31.885 20.529 -59.683 1.00 0.00 TIP3 O +ATOM 58690 H1 TIP3 11475 -32.789 20.500 -59.328 1.00 0.00 TIP3 H +ATOM 58691 H2 TIP3 11475 -31.319 20.364 -58.905 1.00 0.00 TIP3 H +ATOM 58692 OH2 TIP3 11476 -36.974 21.974 -60.744 1.00 0.00 TIP3 O +ATOM 58693 H1 TIP3 11476 -37.817 22.310 -61.122 1.00 0.00 TIP3 H +ATOM 58694 H2 TIP3 11476 -36.776 21.203 -61.303 1.00 0.00 TIP3 H +ATOM 58695 OH2 TIP3 11477 -33.364 22.071 -63.190 1.00 0.00 TIP3 O +ATOM 58696 H1 TIP3 11477 -32.424 22.253 -63.004 1.00 0.00 TIP3 H +ATOM 58697 H2 TIP3 11477 -33.674 22.741 -63.848 1.00 0.00 TIP3 H +ATOM 58698 OH2 TIP3 11478 -27.314 19.621 -56.294 1.00 0.00 TIP3 O +ATOM 58699 H1 TIP3 11478 -28.076 19.775 -55.694 1.00 0.00 TIP3 H +ATOM 58700 H2 TIP3 11478 -27.776 19.554 -57.162 1.00 0.00 TIP3 H +ATOM 58701 OH2 TIP3 11479 -34.534 23.319 -65.330 1.00 0.00 TIP3 O +ATOM 58702 H1 TIP3 11479 -35.192 22.994 -65.961 1.00 0.00 TIP3 H +ATOM 58703 H2 TIP3 11479 -33.864 23.553 -65.995 1.00 0.00 TIP3 H +ATOM 58704 OH2 TIP3 11480 -24.233 35.358 -50.092 1.00 0.00 TIP3 O +ATOM 58705 H1 TIP3 11480 -23.998 35.759 -50.946 1.00 0.00 TIP3 H +ATOM 58706 H2 TIP3 11480 -23.528 35.740 -49.538 1.00 0.00 TIP3 H +ATOM 58707 OH2 TIP3 11481 -36.538 27.866 -50.520 1.00 0.00 TIP3 O +ATOM 58708 H1 TIP3 11481 -35.803 28.086 -49.915 1.00 0.00 TIP3 H +ATOM 58709 H2 TIP3 11481 -37.297 27.913 -49.915 1.00 0.00 TIP3 H +ATOM 58710 OH2 TIP3 11482 -30.553 23.284 -57.795 1.00 0.00 TIP3 O +ATOM 58711 H1 TIP3 11482 -29.960 22.719 -58.324 1.00 0.00 TIP3 H +ATOM 58712 H2 TIP3 11482 -30.682 22.725 -57.014 1.00 0.00 TIP3 H +ATOM 58713 OH2 TIP3 11483 -35.570 19.352 -61.437 1.00 0.00 TIP3 O +ATOM 58714 H1 TIP3 11483 -35.757 18.423 -61.275 1.00 0.00 TIP3 H +ATOM 58715 H2 TIP3 11483 -34.704 19.326 -61.863 1.00 0.00 TIP3 H +ATOM 58716 OH2 TIP3 11484 -31.964 21.555 -55.335 1.00 0.00 TIP3 O +ATOM 58717 H1 TIP3 11484 -32.743 22.146 -55.285 1.00 0.00 TIP3 H +ATOM 58718 H2 TIP3 11484 -31.347 21.951 -54.702 1.00 0.00 TIP3 H +ATOM 58719 OH2 TIP3 11485 -31.337 27.790 -63.666 1.00 0.00 TIP3 O +ATOM 58720 H1 TIP3 11485 -32.140 27.318 -63.984 1.00 0.00 TIP3 H +ATOM 58721 H2 TIP3 11485 -31.553 27.962 -62.736 1.00 0.00 TIP3 H +ATOM 58722 OH2 TIP3 11486 -24.203 27.113 -54.804 1.00 0.00 TIP3 O +ATOM 58723 H1 TIP3 11486 -23.577 27.471 -55.463 1.00 0.00 TIP3 H +ATOM 58724 H2 TIP3 11486 -25.007 27.048 -55.350 1.00 0.00 TIP3 H +ATOM 58725 OH2 TIP3 11487 -27.498 20.600 -65.383 1.00 0.00 TIP3 O +ATOM 58726 H1 TIP3 11487 -28.417 20.787 -65.645 1.00 0.00 TIP3 H +ATOM 58727 H2 TIP3 11487 -27.159 21.460 -65.072 1.00 0.00 TIP3 H +ATOM 58728 OH2 TIP3 11488 -29.821 28.090 -52.427 1.00 0.00 TIP3 O +ATOM 58729 H1 TIP3 11488 -30.222 27.666 -51.664 1.00 0.00 TIP3 H +ATOM 58730 H2 TIP3 11488 -30.104 29.006 -52.301 1.00 0.00 TIP3 H +ATOM 58731 OH2 TIP3 11489 -26.733 22.617 -63.847 1.00 0.00 TIP3 O +ATOM 58732 H1 TIP3 11489 -25.880 22.428 -63.394 1.00 0.00 TIP3 H +ATOM 58733 H2 TIP3 11489 -26.597 23.445 -64.332 1.00 0.00 TIP3 H +ATOM 58734 OH2 TIP3 11490 -36.192 27.229 -57.832 1.00 0.00 TIP3 O +ATOM 58735 H1 TIP3 11490 -35.606 27.127 -58.603 1.00 0.00 TIP3 H +ATOM 58736 H2 TIP3 11490 -36.123 26.341 -57.430 1.00 0.00 TIP3 H +ATOM 58737 OH2 TIP3 11491 -29.203 29.254 -64.530 1.00 0.00 TIP3 O +ATOM 58738 H1 TIP3 11491 -29.570 30.126 -64.268 1.00 0.00 TIP3 H +ATOM 58739 H2 TIP3 11491 -29.969 28.661 -64.340 1.00 0.00 TIP3 H +ATOM 58740 OH2 TIP3 11492 -38.854 25.397 -52.725 1.00 0.00 TIP3 O +ATOM 58741 H1 TIP3 11492 -38.909 25.147 -51.780 1.00 0.00 TIP3 H +ATOM 58742 H2 TIP3 11492 -39.736 25.105 -53.031 1.00 0.00 TIP3 H +ATOM 58743 OH2 TIP3 11493 -32.222 25.224 -50.494 1.00 0.00 TIP3 O +ATOM 58744 H1 TIP3 11493 -32.570 24.839 -51.317 1.00 0.00 TIP3 H +ATOM 58745 H2 TIP3 11493 -31.358 24.773 -50.410 1.00 0.00 TIP3 H +ATOM 58746 OH2 TIP3 11494 -27.492 30.560 -52.473 1.00 0.00 TIP3 O +ATOM 58747 H1 TIP3 11494 -28.427 30.678 -52.707 1.00 0.00 TIP3 H +ATOM 58748 H2 TIP3 11494 -27.535 30.813 -51.530 1.00 0.00 TIP3 H +ATOM 58749 OH2 TIP3 11495 -21.900 22.663 -64.011 1.00 0.00 TIP3 O +ATOM 58750 H1 TIP3 11495 -22.445 22.394 -64.783 1.00 0.00 TIP3 H +ATOM 58751 H2 TIP3 11495 -21.729 23.581 -64.292 1.00 0.00 TIP3 H +ATOM 58752 OH2 TIP3 11496 -21.827 28.577 -51.295 1.00 0.00 TIP3 O +ATOM 58753 H1 TIP3 11496 -22.743 28.740 -51.633 1.00 0.00 TIP3 H +ATOM 58754 H2 TIP3 11496 -21.329 28.454 -52.133 1.00 0.00 TIP3 H +ATOM 58755 OH2 TIP3 11497 -23.542 31.477 -63.689 1.00 0.00 TIP3 O +ATOM 58756 H1 TIP3 11497 -23.957 30.654 -63.408 1.00 0.00 TIP3 H +ATOM 58757 H2 TIP3 11497 -23.294 31.323 -64.617 1.00 0.00 TIP3 H +ATOM 58758 OH2 TIP3 11498 -26.383 26.339 -56.581 1.00 0.00 TIP3 O +ATOM 58759 H1 TIP3 11498 -27.300 26.097 -56.767 1.00 0.00 TIP3 H +ATOM 58760 H2 TIP3 11498 -25.908 25.579 -56.981 1.00 0.00 TIP3 H +ATOM 58761 OH2 TIP3 11499 -33.793 30.657 -60.416 1.00 0.00 TIP3 O +ATOM 58762 H1 TIP3 11499 -33.375 31.496 -60.698 1.00 0.00 TIP3 H +ATOM 58763 H2 TIP3 11499 -34.692 30.834 -60.753 1.00 0.00 TIP3 H +ATOM 58764 OH2 TIP3 11500 -38.110 25.954 -66.235 1.00 0.00 TIP3 O +ATOM 58765 H1 TIP3 11500 -37.439 26.099 -65.550 1.00 0.00 TIP3 H +ATOM 58766 H2 TIP3 11500 -38.814 25.662 -65.641 1.00 0.00 TIP3 H +ATOM 58767 OH2 TIP3 11501 -32.356 28.356 -60.769 1.00 0.00 TIP3 O +ATOM 58768 H1 TIP3 11501 -32.799 29.220 -60.922 1.00 0.00 TIP3 H +ATOM 58769 H2 TIP3 11501 -33.134 27.784 -60.580 1.00 0.00 TIP3 H +ATOM 58770 OH2 TIP3 11502 -31.970 32.504 -54.574 1.00 0.00 TIP3 O +ATOM 58771 H1 TIP3 11502 -31.523 33.329 -54.826 1.00 0.00 TIP3 H +ATOM 58772 H2 TIP3 11502 -31.372 32.186 -53.868 1.00 0.00 TIP3 H +ATOM 58773 OH2 TIP3 11503 -33.757 33.291 -61.386 1.00 0.00 TIP3 O +ATOM 58774 H1 TIP3 11503 -34.720 33.467 -61.288 1.00 0.00 TIP3 H +ATOM 58775 H2 TIP3 11503 -33.386 34.146 -61.094 1.00 0.00 TIP3 H +ATOM 58776 OH2 TIP3 11504 -28.437 28.509 -54.940 1.00 0.00 TIP3 O +ATOM 58777 H1 TIP3 11504 -28.704 28.344 -54.007 1.00 0.00 TIP3 H +ATOM 58778 H2 TIP3 11504 -27.781 27.813 -55.114 1.00 0.00 TIP3 H +ATOM 58779 OH2 TIP3 11505 -26.236 29.590 -65.772 1.00 0.00 TIP3 O +ATOM 58780 H1 TIP3 11505 -25.869 29.095 -65.014 1.00 0.00 TIP3 H +ATOM 58781 H2 TIP3 11505 -27.168 29.367 -65.666 1.00 0.00 TIP3 H +ATOM 58782 OH2 TIP3 11506 -25.610 33.077 -52.487 1.00 0.00 TIP3 O +ATOM 58783 H1 TIP3 11506 -26.345 32.611 -52.930 1.00 0.00 TIP3 H +ATOM 58784 H2 TIP3 11506 -25.453 33.787 -53.143 1.00 0.00 TIP3 H +ATOM 58785 OH2 TIP3 11507 -21.671 33.936 -65.530 1.00 0.00 TIP3 O +ATOM 58786 H1 TIP3 11507 -20.946 34.573 -65.696 1.00 0.00 TIP3 H +ATOM 58787 H2 TIP3 11507 -22.375 34.565 -65.249 1.00 0.00 TIP3 H +ATOM 58788 OH2 TIP3 11508 -37.547 20.371 -53.074 1.00 0.00 TIP3 O +ATOM 58789 H1 TIP3 11508 -38.453 20.712 -53.040 1.00 0.00 TIP3 H +ATOM 58790 H2 TIP3 11508 -37.665 19.478 -52.714 1.00 0.00 TIP3 H +ATOM 58791 OH2 TIP3 11509 -25.352 28.206 -63.585 1.00 0.00 TIP3 O +ATOM 58792 H1 TIP3 11509 -25.566 27.390 -63.089 1.00 0.00 TIP3 H +ATOM 58793 H2 TIP3 11509 -24.400 28.265 -63.419 1.00 0.00 TIP3 H +ATOM 58794 OH2 TIP3 11510 -37.952 32.043 -54.643 1.00 0.00 TIP3 O +ATOM 58795 H1 TIP3 11510 -37.515 31.188 -54.558 1.00 0.00 TIP3 H +ATOM 58796 H2 TIP3 11510 -37.698 32.461 -53.809 1.00 0.00 TIP3 H +ATOM 58797 OH2 TIP3 11511 -32.209 30.696 64.777 1.00 0.00 TIP3 O +ATOM 58798 H1 TIP3 11511 -31.606 30.033 64.391 1.00 0.00 TIP3 H +ATOM 58799 H2 TIP3 11511 -32.397 30.346 65.669 1.00 0.00 TIP3 H +ATOM 58800 OH2 TIP3 11512 -33.200 30.184 -64.899 1.00 0.00 TIP3 O +ATOM 58801 H1 TIP3 11512 -32.911 29.689 -64.122 1.00 0.00 TIP3 H +ATOM 58802 H2 TIP3 11512 -33.137 31.123 -64.610 1.00 0.00 TIP3 H +ATOM 58803 OH2 TIP3 11513 -36.646 27.435 -64.343 1.00 0.00 TIP3 O +ATOM 58804 H1 TIP3 11513 -37.421 27.807 -63.874 1.00 0.00 TIP3 H +ATOM 58805 H2 TIP3 11513 -36.196 28.220 -64.684 1.00 0.00 TIP3 H +ATOM 58806 OH2 TIP3 11514 -28.847 20.154 -54.068 1.00 0.00 TIP3 O +ATOM 58807 H1 TIP3 11514 -28.080 20.194 -53.479 1.00 0.00 TIP3 H +ATOM 58808 H2 TIP3 11514 -29.200 19.263 -53.880 1.00 0.00 TIP3 H +ATOM 58809 OH2 TIP3 11515 -28.144 19.664 -62.966 1.00 0.00 TIP3 O +ATOM 58810 H1 TIP3 11515 -27.855 20.113 -63.779 1.00 0.00 TIP3 H +ATOM 58811 H2 TIP3 11515 -27.523 20.080 -62.332 1.00 0.00 TIP3 H +ATOM 58812 OH2 TIP3 11516 -30.362 31.857 -64.065 1.00 0.00 TIP3 O +ATOM 58813 H1 TIP3 11516 -31.225 32.314 -64.039 1.00 0.00 TIP3 H +ATOM 58814 H2 TIP3 11516 -29.978 32.306 -64.838 1.00 0.00 TIP3 H +ATOM 58815 OH2 TIP3 11517 -30.885 21.436 -62.194 1.00 0.00 TIP3 O +ATOM 58816 H1 TIP3 11517 -30.089 22.001 -62.129 1.00 0.00 TIP3 H +ATOM 58817 H2 TIP3 11517 -31.105 21.270 -61.253 1.00 0.00 TIP3 H +ATOM 58818 OH2 TIP3 11518 -30.205 22.555 -53.040 1.00 0.00 TIP3 O +ATOM 58819 H1 TIP3 11518 -30.360 22.907 -52.152 1.00 0.00 TIP3 H +ATOM 58820 H2 TIP3 11518 -29.702 21.726 -52.869 1.00 0.00 TIP3 H +ATOM 58821 OH2 TIP3 11519 -30.061 18.472 -61.373 1.00 0.00 TIP3 O +ATOM 58822 H1 TIP3 11519 -30.314 19.109 -60.683 1.00 0.00 TIP3 H +ATOM 58823 H2 TIP3 11519 -29.304 19.004 -61.733 1.00 0.00 TIP3 H +ATOM 58824 OH2 TIP3 11520 -33.039 32.869 -64.139 1.00 0.00 TIP3 O +ATOM 58825 H1 TIP3 11520 -32.835 33.674 -64.677 1.00 0.00 TIP3 H +ATOM 58826 H2 TIP3 11520 -33.321 33.259 -63.288 1.00 0.00 TIP3 H +ATOM 58827 OH2 TIP3 11521 -34.319 19.629 -64.611 1.00 0.00 TIP3 O +ATOM 58828 H1 TIP3 11521 -34.450 20.497 -64.181 1.00 0.00 TIP3 H +ATOM 58829 H2 TIP3 11521 -33.405 19.424 -64.321 1.00 0.00 TIP3 H +ATOM 58830 OH2 TIP3 11522 -24.058 20.392 -52.205 1.00 0.00 TIP3 O +ATOM 58831 H1 TIP3 11522 -25.035 20.490 -52.189 1.00 0.00 TIP3 H +ATOM 58832 H2 TIP3 11522 -23.873 20.338 -53.152 1.00 0.00 TIP3 H +ATOM 58833 OH2 TIP3 11523 -25.469 24.164 -58.121 1.00 0.00 TIP3 O +ATOM 58834 H1 TIP3 11523 -26.299 23.715 -58.415 1.00 0.00 TIP3 H +ATOM 58835 H2 TIP3 11523 -25.008 23.440 -57.644 1.00 0.00 TIP3 H +ATOM 58836 OH2 TIP3 11524 -36.071 30.029 -65.509 1.00 0.00 TIP3 O +ATOM 58837 H1 TIP3 11524 -35.417 30.686 -65.245 1.00 0.00 TIP3 H +ATOM 58838 H2 TIP3 11524 -35.584 29.543 -66.211 1.00 0.00 TIP3 H +ATOM 58839 OH2 TIP3 11525 -37.941 22.652 65.875 1.00 0.00 TIP3 O +ATOM 58840 H1 TIP3 11525 -37.813 23.571 66.188 1.00 0.00 TIP3 H +ATOM 58841 H2 TIP3 11525 -38.824 22.717 65.472 1.00 0.00 TIP3 H +ATOM 58842 OH2 TIP3 11526 -24.444 33.352 -56.491 1.00 0.00 TIP3 O +ATOM 58843 H1 TIP3 11526 -24.526 34.041 -57.180 1.00 0.00 TIP3 H +ATOM 58844 H2 TIP3 11526 -23.480 33.407 -56.311 1.00 0.00 TIP3 H +ATOM 58845 OH2 TIP3 11527 -36.910 17.491 -57.611 1.00 0.00 TIP3 O +ATOM 58846 H1 TIP3 11527 -37.164 17.533 -58.553 1.00 0.00 TIP3 H +ATOM 58847 H2 TIP3 11527 -37.385 16.670 -57.344 1.00 0.00 TIP3 H +ATOM 58848 OH2 TIP3 11528 -38.049 31.320 -61.555 1.00 0.00 TIP3 O +ATOM 58849 H1 TIP3 11528 -38.878 31.817 -61.598 1.00 0.00 TIP3 H +ATOM 58850 H2 TIP3 11528 -37.531 31.826 -62.193 1.00 0.00 TIP3 H +ATOM 58851 OH2 TIP3 11529 -38.795 34.045 -50.293 1.00 0.00 TIP3 O +ATOM 58852 H1 TIP3 11529 -38.218 33.886 -49.525 1.00 0.00 TIP3 H +ATOM 58853 H2 TIP3 11529 -39.195 33.182 -50.447 1.00 0.00 TIP3 H +ATOM 58854 OH2 TIP3 11530 -34.230 32.890 -48.709 1.00 0.00 TIP3 O +ATOM 58855 H1 TIP3 11530 -33.383 32.602 -48.319 1.00 0.00 TIP3 H +ATOM 58856 H2 TIP3 11530 -34.148 32.631 -49.639 1.00 0.00 TIP3 H +ATOM 58857 OH2 TIP3 11531 -30.499 32.514 65.618 1.00 0.00 TIP3 O +ATOM 58858 H1 TIP3 11531 -31.180 31.888 65.285 1.00 0.00 TIP3 H +ATOM 58859 H2 TIP3 11531 -29.736 32.063 65.234 1.00 0.00 TIP3 H +ATOM 58860 OH2 TIP3 11532 -27.640 31.365 -49.866 1.00 0.00 TIP3 O +ATOM 58861 H1 TIP3 11532 -27.935 30.472 -49.589 1.00 0.00 TIP3 H +ATOM 58862 H2 TIP3 11532 -26.856 31.487 -49.290 1.00 0.00 TIP3 H +ATOM 58863 OH2 TIP3 11533 -25.360 32.241 65.503 1.00 0.00 TIP3 O +ATOM 58864 H1 TIP3 11533 -25.154 31.316 65.722 1.00 0.00 TIP3 H +ATOM 58865 H2 TIP3 11533 -24.831 32.376 64.717 1.00 0.00 TIP3 H +ATOM 58866 OH2 TIP3 11534 -38.909 27.824 -49.191 1.00 0.00 TIP3 O +ATOM 58867 H1 TIP3 11534 -38.647 26.933 -49.512 1.00 0.00 TIP3 H +ATOM 58868 H2 TIP3 11534 -39.368 28.174 -49.961 1.00 0.00 TIP3 H +ATOM 58869 OH2 TIP3 11535 -34.728 28.176 65.184 1.00 0.00 TIP3 O +ATOM 58870 H1 TIP3 11535 -34.608 27.313 65.608 1.00 0.00 TIP3 H +ATOM 58871 H2 TIP3 11535 -34.281 28.104 64.319 1.00 0.00 TIP3 H +ATOM 58872 OH2 TIP3 11536 -32.141 27.834 -49.897 1.00 0.00 TIP3 O +ATOM 58873 H1 TIP3 11536 -32.529 28.178 -50.730 1.00 0.00 TIP3 H +ATOM 58874 H2 TIP3 11536 -32.180 26.855 -50.001 1.00 0.00 TIP3 H +ATOM 58875 OH2 TIP3 11537 -29.837 29.199 65.107 1.00 0.00 TIP3 O +ATOM 58876 H1 TIP3 11537 -29.482 29.309 66.010 1.00 0.00 TIP3 H +ATOM 58877 H2 TIP3 11537 -29.379 28.396 64.816 1.00 0.00 TIP3 H +ATOM 58878 OH2 TIP3 11538 -26.532 27.700 -52.413 1.00 0.00 TIP3 O +ATOM 58879 H1 TIP3 11538 -25.696 28.220 -52.483 1.00 0.00 TIP3 H +ATOM 58880 H2 TIP3 11538 -27.157 28.439 -52.434 1.00 0.00 TIP3 H +ATOM 58881 OH2 TIP3 11539 -38.021 25.107 -49.845 1.00 0.00 TIP3 O +ATOM 58882 H1 TIP3 11539 -37.578 24.251 -49.973 1.00 0.00 TIP3 H +ATOM 58883 H2 TIP3 11539 -38.165 25.088 -48.886 1.00 0.00 TIP3 H +ATOM 58884 OH2 TIP3 11540 -33.327 26.207 -64.809 1.00 0.00 TIP3 O +ATOM 58885 H1 TIP3 11540 -33.902 25.688 -64.217 1.00 0.00 TIP3 H +ATOM 58886 H2 TIP3 11540 -33.030 25.517 -65.449 1.00 0.00 TIP3 H +ATOM 58887 OH2 TIP3 11541 -34.097 24.008 -52.531 1.00 0.00 TIP3 O +ATOM 58888 H1 TIP3 11541 -34.696 24.729 -52.287 1.00 0.00 TIP3 H +ATOM 58889 H2 TIP3 11541 -33.695 24.383 -53.331 1.00 0.00 TIP3 H +ATOM 58890 OH2 TIP3 11542 -32.236 24.505 65.643 1.00 0.00 TIP3 O +ATOM 58891 H1 TIP3 11542 -32.448 24.257 64.732 1.00 0.00 TIP3 H +ATOM 58892 H2 TIP3 11542 -31.255 24.465 65.708 1.00 0.00 TIP3 H +ATOM 58893 OH2 TIP3 11543 -28.899 26.461 -49.281 1.00 0.00 TIP3 O +ATOM 58894 H1 TIP3 11543 -27.963 26.639 -49.136 1.00 0.00 TIP3 H +ATOM 58895 H2 TIP3 11543 -29.131 25.854 -48.554 1.00 0.00 TIP3 H +ATOM 58896 OH2 TIP3 11544 -23.210 27.047 65.278 1.00 0.00 TIP3 O +ATOM 58897 H1 TIP3 11544 -23.288 26.567 64.432 1.00 0.00 TIP3 H +ATOM 58898 H2 TIP3 11544 -23.116 27.957 64.963 1.00 0.00 TIP3 H +ATOM 58899 OH2 TIP3 11545 -33.636 21.394 -51.500 1.00 0.00 TIP3 O +ATOM 58900 H1 TIP3 11545 -33.552 20.691 -52.177 1.00 0.00 TIP3 H +ATOM 58901 H2 TIP3 11545 -33.727 22.207 -52.036 1.00 0.00 TIP3 H +ATOM 58902 OH2 TIP3 11546 -33.251 19.761 -53.892 1.00 0.00 TIP3 O +ATOM 58903 H1 TIP3 11546 -32.751 20.240 -54.599 1.00 0.00 TIP3 H +ATOM 58904 H2 TIP3 11546 -34.140 19.690 -54.304 1.00 0.00 TIP3 H +ATOM 58905 OH2 TIP3 11547 -31.707 25.339 -53.633 1.00 0.00 TIP3 O +ATOM 58906 H1 TIP3 11547 -30.979 25.093 -54.209 1.00 0.00 TIP3 H +ATOM 58907 H2 TIP3 11547 -32.116 26.112 -54.048 1.00 0.00 TIP3 H +ATOM 58908 OH2 TIP3 11548 -27.280 23.003 -48.755 1.00 0.00 TIP3 O +ATOM 58909 H1 TIP3 11548 -27.050 22.062 -48.894 1.00 0.00 TIP3 H +ATOM 58910 H2 TIP3 11548 -26.403 23.422 -48.682 1.00 0.00 TIP3 H +ATOM 58911 OH2 TIP3 11549 -26.083 25.839 -50.543 1.00 0.00 TIP3 O +ATOM 58912 H1 TIP3 11549 -26.188 26.630 -51.120 1.00 0.00 TIP3 H +ATOM 58913 H2 TIP3 11549 -25.097 25.842 -50.576 1.00 0.00 TIP3 H +ATOM 58914 OH2 TIP3 11550 -35.202 22.640 -49.574 1.00 0.00 TIP3 O +ATOM 58915 H1 TIP3 11550 -35.973 22.056 -49.726 1.00 0.00 TIP3 H +ATOM 58916 H2 TIP3 11550 -34.567 22.273 -50.220 1.00 0.00 TIP3 H +ATOM 58917 OH2 TIP3 11551 -32.461 17.224 -53.525 1.00 0.00 TIP3 O +ATOM 58918 H1 TIP3 11551 -32.686 18.179 -53.625 1.00 0.00 TIP3 H +ATOM 58919 H2 TIP3 11551 -33.188 16.823 -54.036 1.00 0.00 TIP3 H +ATOM 58920 OH2 TIP3 11552 -31.372 21.521 -49.822 1.00 0.00 TIP3 O +ATOM 58921 H1 TIP3 11552 -31.653 21.220 -48.934 1.00 0.00 TIP3 H +ATOM 58922 H2 TIP3 11552 -32.131 21.256 -50.372 1.00 0.00 TIP3 H +ATOM 58923 OH2 TIP3 11553 -29.134 20.947 -51.076 1.00 0.00 TIP3 O +ATOM 58924 H1 TIP3 11553 -29.969 20.764 -50.613 1.00 0.00 TIP3 H +ATOM 58925 H2 TIP3 11553 -28.517 20.301 -50.656 1.00 0.00 TIP3 H +ATOM 58926 OH2 TIP3 11554 -26.653 18.651 -47.813 1.00 0.00 TIP3 O +ATOM 58927 H1 TIP3 11554 -26.799 18.381 -48.751 1.00 0.00 TIP3 H +ATOM 58928 H2 TIP3 11554 -27.117 19.501 -47.899 1.00 0.00 TIP3 H +ATOM 58929 OH2 TIP3 11555 -37.057 20.574 -49.757 1.00 0.00 TIP3 O +ATOM 58930 H1 TIP3 11555 -36.921 19.819 -50.359 1.00 0.00 TIP3 H +ATOM 58931 H2 TIP3 11555 -37.230 20.123 -48.906 1.00 0.00 TIP3 H +ATOM 58932 OH2 TIP3 11556 -32.279 16.646 -50.866 1.00 0.00 TIP3 O +ATOM 58933 H1 TIP3 11556 -31.602 15.940 -50.808 1.00 0.00 TIP3 H +ATOM 58934 H2 TIP3 11556 -32.385 16.692 -51.837 1.00 0.00 TIP3 H +ATOM 58935 OH2 TIP3 11557 -31.865 18.313 -48.766 1.00 0.00 TIP3 O +ATOM 58936 H1 TIP3 11557 -32.101 17.695 -49.498 1.00 0.00 TIP3 H +ATOM 58937 H2 TIP3 11557 -32.557 18.995 -48.783 1.00 0.00 TIP3 H +ATOM 58938 OH2 TIP3 11558 -32.333 35.098 -65.350 1.00 0.00 TIP3 O +ATOM 58939 H1 TIP3 11558 -31.348 35.065 -65.302 1.00 0.00 TIP3 H +ATOM 58940 H2 TIP3 11558 -32.436 35.754 -66.025 1.00 0.00 TIP3 H +ATOM 58941 OH2 TIP3 11559 -38.642 29.721 66.121 1.00 0.00 TIP3 O +ATOM 58942 H1 TIP3 11559 -37.690 29.863 66.330 1.00 0.00 TIP3 H +ATOM 58943 H2 TIP3 11559 -38.605 29.024 65.442 1.00 0.00 TIP3 H +ATOM 58944 OH2 TIP3 11560 40.413 35.351 -61.195 1.00 0.00 TIP3 O +ATOM 58945 H1 TIP3 11560 39.721 34.824 -61.612 1.00 0.00 TIP3 H +ATOM 58946 H2 TIP3 11560 40.604 34.700 -60.486 1.00 0.00 TIP3 H +ATOM 58947 OH2 TIP3 11561 -38.863 33.379 -59.398 1.00 0.00 TIP3 O +ATOM 58948 H1 TIP3 11561 -39.415 32.580 -59.294 1.00 0.00 TIP3 H +ATOM 58949 H2 TIP3 11561 -38.804 33.723 -58.484 1.00 0.00 TIP3 H +ATOM 58950 OH2 TIP3 11562 -21.735 34.082 -56.281 1.00 0.00 TIP3 O +ATOM 58951 H1 TIP3 11562 -21.683 34.195 -55.317 1.00 0.00 TIP3 H +ATOM 58952 H2 TIP3 11562 -21.017 34.650 -56.576 1.00 0.00 TIP3 H +ATOM 58953 OH2 TIP3 11563 -22.147 33.595 -53.345 1.00 0.00 TIP3 O +ATOM 58954 H1 TIP3 11563 -22.633 32.840 -53.734 1.00 0.00 TIP3 H +ATOM 58955 H2 TIP3 11563 -21.712 33.148 -52.602 1.00 0.00 TIP3 H +ATOM 58956 OH2 TIP3 11564 -23.692 29.311 -48.611 1.00 0.00 TIP3 O +ATOM 58957 H1 TIP3 11564 -24.620 29.307 -48.306 1.00 0.00 TIP3 H +ATOM 58958 H2 TIP3 11564 -23.353 30.146 -48.244 1.00 0.00 TIP3 H +ATOM 58959 OH2 TIP3 11565 -22.350 27.631 -63.305 1.00 0.00 TIP3 O +ATOM 58960 H1 TIP3 11565 -21.520 28.091 -63.054 1.00 0.00 TIP3 H +ATOM 58961 H2 TIP3 11565 -22.436 27.015 -62.544 1.00 0.00 TIP3 H +ATOM 58962 OH2 TIP3 11566 -22.102 25.752 -61.323 1.00 0.00 TIP3 O +ATOM 58963 H1 TIP3 11566 -22.846 25.221 -60.944 1.00 0.00 TIP3 H +ATOM 58964 H2 TIP3 11566 -21.492 25.851 -60.565 1.00 0.00 TIP3 H +ATOM 58965 OH2 TIP3 11567 -22.324 28.435 -56.318 1.00 0.00 TIP3 O +ATOM 58966 H1 TIP3 11567 -21.554 27.997 -56.722 1.00 0.00 TIP3 H +ATOM 58967 H2 TIP3 11567 -22.138 29.374 -56.518 1.00 0.00 TIP3 H +ATOM 58968 OH2 TIP3 11568 -23.720 31.362 -54.106 1.00 0.00 TIP3 O +ATOM 58969 H1 TIP3 11568 -24.409 31.666 -53.494 1.00 0.00 TIP3 H +ATOM 58970 H2 TIP3 11568 -24.264 30.964 -54.820 1.00 0.00 TIP3 H +ATOM 58971 OH2 TIP3 11569 -21.698 25.651 -65.060 1.00 0.00 TIP3 O +ATOM 58972 H1 TIP3 11569 -22.457 25.983 -65.569 1.00 0.00 TIP3 H +ATOM 58973 H2 TIP3 11569 -21.818 26.233 -64.280 1.00 0.00 TIP3 H +ATOM 58974 OH2 TIP3 11570 -23.297 22.639 65.938 1.00 0.00 TIP3 O +ATOM 58975 H1 TIP3 11570 -23.200 23.334 65.270 1.00 0.00 TIP3 H +ATOM 58976 H2 TIP3 11570 -23.530 21.846 65.410 1.00 0.00 TIP3 H +ATOM 58977 OH2 TIP3 11571 -24.236 24.214 -60.733 1.00 0.00 TIP3 O +ATOM 58978 H1 TIP3 11571 -24.380 23.260 -60.844 1.00 0.00 TIP3 H +ATOM 58979 H2 TIP3 11571 -24.549 24.367 -59.817 1.00 0.00 TIP3 H +ATOM 58980 OH2 TIP3 11572 -39.126 25.790 -56.728 1.00 0.00 TIP3 O +ATOM 58981 H1 TIP3 11572 -38.995 25.901 -57.707 1.00 0.00 TIP3 H +ATOM 58982 H2 TIP3 11572 -38.188 25.808 -56.421 1.00 0.00 TIP3 H +ATOM 58983 OH2 TIP3 11573 -23.691 26.636 -50.560 1.00 0.00 TIP3 O +ATOM 58984 H1 TIP3 11573 -23.329 25.752 -50.814 1.00 0.00 TIP3 H +ATOM 58985 H2 TIP3 11573 -23.003 27.161 -51.008 1.00 0.00 TIP3 H +ATOM 58986 OH2 TIP3 11574 -21.961 23.683 -49.758 1.00 0.00 TIP3 O +ATOM 58987 H1 TIP3 11574 -22.638 23.796 -50.466 1.00 0.00 TIP3 H +ATOM 58988 H2 TIP3 11574 -21.282 23.333 -50.362 1.00 0.00 TIP3 H +ATOM 58989 OH2 TIP3 11575 -24.150 20.287 65.102 1.00 0.00 TIP3 O +ATOM 58990 H1 TIP3 11575 -23.519 19.791 65.671 1.00 0.00 TIP3 H +ATOM 58991 H2 TIP3 11575 -24.926 19.710 65.055 1.00 0.00 TIP3 H +ATOM 58992 OH2 TIP3 11576 -24.506 21.881 -62.445 1.00 0.00 TIP3 O +ATOM 58993 H1 TIP3 11576 -24.327 20.942 -62.192 1.00 0.00 TIP3 H +ATOM 58994 H2 TIP3 11576 -23.640 22.182 -62.742 1.00 0.00 TIP3 H +ATOM 58995 OH2 TIP3 11577 -23.900 22.317 -56.866 1.00 0.00 TIP3 O +ATOM 58996 H1 TIP3 11577 -22.950 22.593 -56.855 1.00 0.00 TIP3 H +ATOM 58997 H2 TIP3 11577 -24.104 22.509 -55.923 1.00 0.00 TIP3 H +ATOM 58998 OH2 TIP3 11578 -23.916 23.012 -54.308 1.00 0.00 TIP3 O +ATOM 58999 H1 TIP3 11578 -24.679 23.322 -53.787 1.00 0.00 TIP3 H +ATOM 59000 H2 TIP3 11578 -23.351 23.836 -54.290 1.00 0.00 TIP3 H +ATOM 59001 OH2 TIP3 11579 -39.544 21.627 -50.663 1.00 0.00 TIP3 O +ATOM 59002 H1 TIP3 11579 -38.632 21.421 -50.400 1.00 0.00 TIP3 H +ATOM 59003 H2 TIP3 11579 -40.070 20.952 -50.215 1.00 0.00 TIP3 H +ATOM 59004 OH2 TIP3 11580 -21.515 17.177 -48.756 1.00 0.00 TIP3 O +ATOM 59005 H1 TIP3 11580 -21.205 16.479 -49.363 1.00 0.00 TIP3 H +ATOM 59006 H2 TIP3 11580 -21.516 17.957 -49.352 1.00 0.00 TIP3 H +ATOM 59007 OH2 TIP3 11581 -23.838 19.044 -62.338 1.00 0.00 TIP3 O +ATOM 59008 H1 TIP3 11581 -23.667 18.715 -61.427 1.00 0.00 TIP3 H +ATOM 59009 H2 TIP3 11581 -24.536 18.445 -62.658 1.00 0.00 TIP3 H +ATOM 59010 OH2 TIP3 11582 -38.318 19.807 -57.603 1.00 0.00 TIP3 O +ATOM 59011 H1 TIP3 11582 -37.821 19.037 -57.288 1.00 0.00 TIP3 H +ATOM 59012 H2 TIP3 11582 -37.843 20.571 -57.248 1.00 0.00 TIP3 H +ATOM 59013 OH2 TIP3 11583 -39.903 23.228 -56.511 1.00 0.00 TIP3 O +ATOM 59014 H1 TIP3 11583 -39.479 22.942 -57.340 1.00 0.00 TIP3 H +ATOM 59015 H2 TIP3 11583 -39.456 24.076 -56.400 1.00 0.00 TIP3 H +ATOM 59016 OH2 TIP3 11584 -22.079 19.214 -50.374 1.00 0.00 TIP3 O +ATOM 59017 H1 TIP3 11584 -22.966 19.595 -50.502 1.00 0.00 TIP3 H +ATOM 59018 H2 TIP3 11584 -22.089 18.664 -51.176 1.00 0.00 TIP3 H +ATOM 59019 OH2 TIP3 11585 -22.061 19.150 -65.820 1.00 0.00 TIP3 O +ATOM 59020 H1 TIP3 11585 -21.584 18.442 -66.271 1.00 0.00 TIP3 H +ATOM 59021 H2 TIP3 11585 -21.322 19.759 -65.619 1.00 0.00 TIP3 H +ATOM 59022 OH2 TIP3 11586 -39.648 18.844 -63.451 1.00 0.00 TIP3 O +ATOM 59023 H1 TIP3 11586 -40.502 19.108 -63.047 1.00 0.00 TIP3 H +ATOM 59024 H2 TIP3 11586 -39.268 19.710 -63.728 1.00 0.00 TIP3 H +ATOM 59025 OH2 TIP3 11587 -25.033 34.089 -60.624 1.00 0.00 TIP3 O +ATOM 59026 H1 TIP3 11587 -24.347 33.813 -61.264 1.00 0.00 TIP3 H +ATOM 59027 H2 TIP3 11587 -24.523 34.632 -60.003 1.00 0.00 TIP3 H +ATOM 59028 OH2 TIP3 11588 40.624 17.588 -54.210 1.00 0.00 TIP3 O +ATOM 59029 H1 TIP3 11588 39.815 17.430 -53.698 1.00 0.00 TIP3 H +ATOM 59030 H2 TIP3 11588 40.268 18.325 -54.759 1.00 0.00 TIP3 H +ATOM 59031 OH2 TIP3 11589 -37.530 31.037 -50.139 1.00 0.00 TIP3 O +ATOM 59032 H1 TIP3 11589 -38.359 31.223 -50.590 1.00 0.00 TIP3 H +ATOM 59033 H2 TIP3 11589 -37.791 30.905 -49.221 1.00 0.00 TIP3 H +ATOM 59034 OH2 TIP3 11590 -34.676 32.015 -53.893 1.00 0.00 TIP3 O +ATOM 59035 H1 TIP3 11590 -34.994 32.909 -54.129 1.00 0.00 TIP3 H +ATOM 59036 H2 TIP3 11590 -33.740 32.127 -54.152 1.00 0.00 TIP3 H +ATOM 59037 OH2 TIP3 11591 -30.347 33.436 -50.999 1.00 0.00 TIP3 O +ATOM 59038 H1 TIP3 11591 -30.236 33.098 -50.079 1.00 0.00 TIP3 H +ATOM 59039 H2 TIP3 11591 -29.446 33.772 -51.205 1.00 0.00 TIP3 H +ATOM 59040 OH2 TIP3 11592 -28.052 34.735 -51.657 1.00 0.00 TIP3 O +ATOM 59041 H1 TIP3 11592 -27.295 34.189 -51.892 1.00 0.00 TIP3 H +ATOM 59042 H2 TIP3 11592 -27.733 35.137 -50.821 1.00 0.00 TIP3 H +ATOM 59043 OH2 TIP3 11593 -23.012 17.329 -52.489 1.00 0.00 TIP3 O +ATOM 59044 H1 TIP3 11593 -23.837 17.662 -52.887 1.00 0.00 TIP3 H +ATOM 59045 H2 TIP3 11593 -22.877 16.518 -53.015 1.00 0.00 TIP3 H +ATOM 59046 OH2 TIP3 11594 -37.309 35.145 -53.895 1.00 0.00 TIP3 O +ATOM 59047 H1 TIP3 11594 -38.031 35.731 -54.237 1.00 0.00 TIP3 H +ATOM 59048 H2 TIP3 11594 -37.529 35.096 -52.955 1.00 0.00 TIP3 H +ATOM 59049 OH2 TIP3 11595 -34.793 34.729 -54.827 1.00 0.00 TIP3 O +ATOM 59050 H1 TIP3 11595 -35.658 34.965 -54.420 1.00 0.00 TIP3 H +ATOM 59051 H2 TIP3 11595 -34.809 35.342 -55.586 1.00 0.00 TIP3 H +ATOM 59052 OH2 TIP3 11596 -30.062 34.765 -55.635 1.00 0.00 TIP3 O +ATOM 59053 H1 TIP3 11596 -30.511 35.336 -56.280 1.00 0.00 TIP3 H +ATOM 59054 H2 TIP3 11596 -29.916 35.370 -54.877 1.00 0.00 TIP3 H +ATOM 59055 OH2 TIP3 11597 -27.817 33.483 -54.546 1.00 0.00 TIP3 O +ATOM 59056 H1 TIP3 11597 -28.623 33.814 -54.980 1.00 0.00 TIP3 H +ATOM 59057 H2 TIP3 11597 -27.268 34.282 -54.633 1.00 0.00 TIP3 H +ATOM 59058 OH2 TIP3 11598 -25.250 35.108 -54.403 1.00 0.00 TIP3 O +ATOM 59059 H1 TIP3 11598 -25.241 36.069 -54.617 1.00 0.00 TIP3 H +ATOM 59060 H2 TIP3 11598 -24.993 34.727 -55.268 1.00 0.00 TIP3 H +ATOM 59061 OH2 TIP3 11599 -37.782 33.872 -56.972 1.00 0.00 TIP3 O +ATOM 59062 H1 TIP3 11599 -37.821 33.496 -56.080 1.00 0.00 TIP3 H +ATOM 59063 H2 TIP3 11599 -36.964 33.489 -57.349 1.00 0.00 TIP3 H +ATOM 59064 OH2 TIP3 11600 -35.739 32.589 -58.283 1.00 0.00 TIP3 O +ATOM 59065 H1 TIP3 11600 -35.874 31.663 -58.014 1.00 0.00 TIP3 H +ATOM 59066 H2 TIP3 11600 -34.886 32.792 -57.843 1.00 0.00 TIP3 H +ATOM 59067 OH2 TIP3 11601 -33.096 33.111 -57.402 1.00 0.00 TIP3 O +ATOM 59068 H1 TIP3 11601 -33.014 32.175 -57.637 1.00 0.00 TIP3 H +ATOM 59069 H2 TIP3 11601 -33.042 33.107 -56.432 1.00 0.00 TIP3 H +ATOM 59070 OH2 TIP3 11602 -29.798 18.058 -57.802 1.00 0.00 TIP3 O +ATOM 59071 H1 TIP3 11602 -30.645 17.641 -58.062 1.00 0.00 TIP3 H +ATOM 59072 H2 TIP3 11602 -29.376 18.332 -58.640 1.00 0.00 TIP3 H +ATOM 59073 OH2 TIP3 11603 -24.444 16.735 -58.230 1.00 0.00 TIP3 O +ATOM 59074 H1 TIP3 11603 -23.885 17.379 -58.737 1.00 0.00 TIP3 H +ATOM 59075 H2 TIP3 11603 -25.350 17.105 -58.423 1.00 0.00 TIP3 H +ATOM 59076 OH2 TIP3 11604 -22.852 18.054 -59.982 1.00 0.00 TIP3 O +ATOM 59077 H1 TIP3 11604 -22.162 17.466 -60.367 1.00 0.00 TIP3 H +ATOM 59078 H2 TIP3 11604 -22.324 18.872 -59.817 1.00 0.00 TIP3 H +ATOM 59079 OH2 TIP3 11605 -37.262 17.497 -60.239 1.00 0.00 TIP3 O +ATOM 59080 H1 TIP3 11605 -38.164 17.291 -60.579 1.00 0.00 TIP3 H +ATOM 59081 H2 TIP3 11605 -36.869 16.614 -60.107 1.00 0.00 TIP3 H +ATOM 59082 OH2 TIP3 11606 -38.361 17.037 -64.733 1.00 0.00 TIP3 O +ATOM 59083 H1 TIP3 11606 -38.013 17.768 -65.295 1.00 0.00 TIP3 H +ATOM 59084 H2 TIP3 11606 -39.096 17.552 -64.282 1.00 0.00 TIP3 H +ATOM 59085 OH2 TIP3 11607 -32.867 17.306 -60.589 1.00 0.00 TIP3 O +ATOM 59086 H1 TIP3 11607 -31.953 17.600 -60.760 1.00 0.00 TIP3 H +ATOM 59087 H2 TIP3 11607 -32.778 17.056 -59.666 1.00 0.00 TIP3 H +ATOM 59088 OH2 TIP3 11608 -26.957 17.237 -59.031 1.00 0.00 TIP3 O +ATOM 59089 H1 TIP3 11608 -27.205 17.502 -59.926 1.00 0.00 TIP3 H +ATOM 59090 H2 TIP3 11608 -27.506 16.429 -58.891 1.00 0.00 TIP3 H +ATOM 59091 OH2 TIP3 11609 -25.825 17.322 -63.361 1.00 0.00 TIP3 O +ATOM 59092 H1 TIP3 11609 -26.587 17.919 -63.459 1.00 0.00 TIP3 H +ATOM 59093 H2 TIP3 11609 -26.239 16.484 -63.059 1.00 0.00 TIP3 H +ATOM 59094 OH2 TIP3 11610 -38.590 33.078 -63.685 1.00 0.00 TIP3 O +ATOM 59095 H1 TIP3 11610 -39.183 33.043 -64.439 1.00 0.00 TIP3 H +ATOM 59096 H2 TIP3 11610 -38.529 34.041 -63.574 1.00 0.00 TIP3 H +ATOM 59097 OH2 TIP3 11611 -36.734 18.798 66.279 1.00 0.00 TIP3 O +ATOM 59098 H1 TIP3 11611 -36.221 18.611 65.484 1.00 0.00 TIP3 H +ATOM 59099 H2 TIP3 11611 -36.143 19.477 66.660 1.00 0.00 TIP3 H +ATOM 59100 OH2 TIP3 11612 -31.699 19.268 -63.707 1.00 0.00 TIP3 O +ATOM 59101 H1 TIP3 11612 -31.342 18.726 -62.985 1.00 0.00 TIP3 H +ATOM 59102 H2 TIP3 11612 -31.541 20.158 -63.315 1.00 0.00 TIP3 H +ATOM 59103 OH2 TIP3 11613 -29.670 34.580 -65.259 1.00 0.00 TIP3 O +ATOM 59104 H1 TIP3 11613 -28.717 34.646 -65.476 1.00 0.00 TIP3 H +ATOM 59105 H2 TIP3 11613 -29.929 33.931 -65.950 1.00 0.00 TIP3 H +ATOM 59106 OH2 TIP3 11614 -23.041 33.881 -62.599 1.00 0.00 TIP3 O +ATOM 59107 H1 TIP3 11614 -23.233 33.080 -63.146 1.00 0.00 TIP3 H +ATOM 59108 H2 TIP3 11614 -23.090 34.599 -63.263 1.00 0.00 TIP3 H +ATOM 59109 OH2 TIP3 11615 -37.377 17.932 -50.926 1.00 0.00 TIP3 O +ATOM 59110 H1 TIP3 11615 -37.810 17.102 -50.653 1.00 0.00 TIP3 H +ATOM 59111 H2 TIP3 11615 -36.475 17.811 -50.542 1.00 0.00 TIP3 H +ATOM 59112 OH2 TIP3 11616 -35.402 17.305 -49.314 1.00 0.00 TIP3 O +ATOM 59113 H1 TIP3 11616 -34.505 16.975 -49.510 1.00 0.00 TIP3 H +ATOM 59114 H2 TIP3 11616 -35.750 16.499 -48.888 1.00 0.00 TIP3 H +ATOM 59115 OH2 TIP3 11617 -36.960 34.068 66.034 1.00 0.00 TIP3 O +ATOM 59116 H1 TIP3 11617 -37.121 34.540 66.868 1.00 0.00 TIP3 H +ATOM 59117 H2 TIP3 11617 -36.021 33.871 66.077 1.00 0.00 TIP3 H +ATOM 59118 OH2 TIP3 11618 -27.039 16.374 -49.236 1.00 0.00 TIP3 O +ATOM 59119 H1 TIP3 11618 -26.946 16.133 -48.291 1.00 0.00 TIP3 H +ATOM 59120 H2 TIP3 11618 -26.128 16.605 -49.474 1.00 0.00 TIP3 H +ATOM 59121 OH2 TIP3 11619 -23.776 32.636 -50.557 1.00 0.00 TIP3 O +ATOM 59122 H1 TIP3 11619 -24.571 32.487 -51.113 1.00 0.00 TIP3 H +ATOM 59123 H2 TIP3 11619 -23.902 33.587 -50.364 1.00 0.00 TIP3 H +ATOM 59124 OH2 TIP3 11620 -8.839 27.014 -60.555 1.00 0.00 TIP3 O +ATOM 59125 H1 TIP3 11620 -9.204 27.930 -60.596 1.00 0.00 TIP3 H +ATOM 59126 H2 TIP3 11620 -9.650 26.484 -60.747 1.00 0.00 TIP3 H +ATOM 59127 OH2 TIP3 11621 -10.589 25.774 -57.046 1.00 0.00 TIP3 O +ATOM 59128 H1 TIP3 11621 -10.483 25.105 -56.356 1.00 0.00 TIP3 H +ATOM 59129 H2 TIP3 11621 -10.793 25.253 -57.856 1.00 0.00 TIP3 H +ATOM 59130 OH2 TIP3 11622 -17.983 25.429 -55.632 1.00 0.00 TIP3 O +ATOM 59131 H1 TIP3 11622 -18.112 24.732 -54.950 1.00 0.00 TIP3 H +ATOM 59132 H2 TIP3 11622 -17.466 26.030 -55.080 1.00 0.00 TIP3 H +ATOM 59133 OH2 TIP3 11623 -6.799 28.769 -58.730 1.00 0.00 TIP3 O +ATOM 59134 H1 TIP3 11623 -7.239 28.001 -58.336 1.00 0.00 TIP3 H +ATOM 59135 H2 TIP3 11623 -6.749 29.395 -57.995 1.00 0.00 TIP3 H +ATOM 59136 OH2 TIP3 11624 -17.223 29.860 -56.966 1.00 0.00 TIP3 O +ATOM 59137 H1 TIP3 11624 -17.565 29.070 -57.420 1.00 0.00 TIP3 H +ATOM 59138 H2 TIP3 11624 -16.258 29.814 -57.058 1.00 0.00 TIP3 H +ATOM 59139 OH2 TIP3 11625 -20.591 23.398 -61.505 1.00 0.00 TIP3 O +ATOM 59140 H1 TIP3 11625 -20.971 24.293 -61.582 1.00 0.00 TIP3 H +ATOM 59141 H2 TIP3 11625 -21.158 22.877 -62.092 1.00 0.00 TIP3 H +ATOM 59142 OH2 TIP3 11626 -19.813 25.681 -59.300 1.00 0.00 TIP3 O +ATOM 59143 H1 TIP3 11626 -19.593 24.787 -58.961 1.00 0.00 TIP3 H +ATOM 59144 H2 TIP3 11626 -19.201 25.783 -60.034 1.00 0.00 TIP3 H +ATOM 59145 OH2 TIP3 11627 -9.694 33.941 -58.502 1.00 0.00 TIP3 O +ATOM 59146 H1 TIP3 11627 -9.178 33.250 -59.001 1.00 0.00 TIP3 H +ATOM 59147 H2 TIP3 11627 -10.214 33.425 -57.880 1.00 0.00 TIP3 H +ATOM 59148 OH2 TIP3 11628 -12.153 28.101 -56.542 1.00 0.00 TIP3 O +ATOM 59149 H1 TIP3 11628 -11.792 27.528 -57.251 1.00 0.00 TIP3 H +ATOM 59150 H2 TIP3 11628 -11.310 28.245 -56.072 1.00 0.00 TIP3 H +ATOM 59151 OH2 TIP3 11629 -3.533 19.821 -55.896 1.00 0.00 TIP3 O +ATOM 59152 H1 TIP3 11629 -3.338 20.395 -55.122 1.00 0.00 TIP3 H +ATOM 59153 H2 TIP3 11629 -2.928 20.217 -56.540 1.00 0.00 TIP3 H +ATOM 59154 OH2 TIP3 11630 -8.941 22.651 -56.286 1.00 0.00 TIP3 O +ATOM 59155 H1 TIP3 11630 -8.772 21.694 -56.269 1.00 0.00 TIP3 H +ATOM 59156 H2 TIP3 11630 -9.048 22.785 -57.249 1.00 0.00 TIP3 H +ATOM 59157 OH2 TIP3 11631 -15.837 20.688 -59.076 1.00 0.00 TIP3 O +ATOM 59158 H1 TIP3 11631 -15.727 21.541 -59.548 1.00 0.00 TIP3 H +ATOM 59159 H2 TIP3 11631 -16.229 20.128 -59.779 1.00 0.00 TIP3 H +ATOM 59160 OH2 TIP3 11632 -8.086 20.795 -60.662 1.00 0.00 TIP3 O +ATOM 59161 H1 TIP3 11632 -7.462 20.486 -59.972 1.00 0.00 TIP3 H +ATOM 59162 H2 TIP3 11632 -7.544 21.429 -61.152 1.00 0.00 TIP3 H +ATOM 59163 OH2 TIP3 11633 -19.182 23.199 -58.334 1.00 0.00 TIP3 O +ATOM 59164 H1 TIP3 11633 -18.585 22.606 -57.840 1.00 0.00 TIP3 H +ATOM 59165 H2 TIP3 11633 -19.079 22.823 -59.224 1.00 0.00 TIP3 H +ATOM 59166 OH2 TIP3 11634 -14.169 24.683 -58.902 1.00 0.00 TIP3 O +ATOM 59167 H1 TIP3 11634 -13.330 24.217 -58.699 1.00 0.00 TIP3 H +ATOM 59168 H2 TIP3 11634 -14.548 24.032 -59.530 1.00 0.00 TIP3 H +ATOM 59169 OH2 TIP3 11635 -3.105 21.210 -53.583 1.00 0.00 TIP3 O +ATOM 59170 H1 TIP3 11635 -3.657 22.011 -53.730 1.00 0.00 TIP3 H +ATOM 59171 H2 TIP3 11635 -3.062 21.188 -52.618 1.00 0.00 TIP3 H +ATOM 59172 OH2 TIP3 11636 -16.914 19.585 -55.025 1.00 0.00 TIP3 O +ATOM 59173 H1 TIP3 11636 -17.188 20.174 -55.761 1.00 0.00 TIP3 H +ATOM 59174 H2 TIP3 11636 -17.566 19.842 -54.331 1.00 0.00 TIP3 H +ATOM 59175 OH2 TIP3 11637 -9.690 29.259 -61.516 1.00 0.00 TIP3 O +ATOM 59176 H1 TIP3 11637 -9.938 28.850 -62.364 1.00 0.00 TIP3 H +ATOM 59177 H2 TIP3 11637 -10.060 30.160 -61.558 1.00 0.00 TIP3 H +ATOM 59178 OH2 TIP3 11638 -14.327 27.294 -54.685 1.00 0.00 TIP3 O +ATOM 59179 H1 TIP3 11638 -15.019 27.910 -54.339 1.00 0.00 TIP3 H +ATOM 59180 H2 TIP3 11638 -13.617 27.886 -54.991 1.00 0.00 TIP3 H +ATOM 59181 OH2 TIP3 11639 -6.292 20.184 -58.704 1.00 0.00 TIP3 O +ATOM 59182 H1 TIP3 11639 -6.508 19.400 -58.192 1.00 0.00 TIP3 H +ATOM 59183 H2 TIP3 11639 -5.591 20.585 -58.168 1.00 0.00 TIP3 H +ATOM 59184 OH2 TIP3 11640 -17.360 21.454 -57.014 1.00 0.00 TIP3 O +ATOM 59185 H1 TIP3 11640 -16.732 22.117 -56.636 1.00 0.00 TIP3 H +ATOM 59186 H2 TIP3 11640 -16.824 21.084 -57.755 1.00 0.00 TIP3 H +ATOM 59187 OH2 TIP3 11641 -15.981 29.269 -54.086 1.00 0.00 TIP3 O +ATOM 59188 H1 TIP3 11641 -16.013 30.231 -54.274 1.00 0.00 TIP3 H +ATOM 59189 H2 TIP3 11641 -16.804 29.177 -53.529 1.00 0.00 TIP3 H +ATOM 59190 OH2 TIP3 11642 -19.997 28.841 -63.190 1.00 0.00 TIP3 O +ATOM 59191 H1 TIP3 11642 -20.077 29.260 -64.065 1.00 0.00 TIP3 H +ATOM 59192 H2 TIP3 11642 -19.770 29.613 -62.632 1.00 0.00 TIP3 H +ATOM 59193 OH2 TIP3 11643 -6.296 30.550 -56.431 1.00 0.00 TIP3 O +ATOM 59194 H1 TIP3 11643 -7.260 30.604 -56.280 1.00 0.00 TIP3 H +ATOM 59195 H2 TIP3 11643 -5.971 31.446 -56.624 1.00 0.00 TIP3 H +ATOM 59196 OH2 TIP3 11644 -5.941 18.811 -55.020 1.00 0.00 TIP3 O +ATOM 59197 H1 TIP3 11644 -6.663 19.447 -55.153 1.00 0.00 TIP3 H +ATOM 59198 H2 TIP3 11644 -5.218 19.229 -55.534 1.00 0.00 TIP3 H +ATOM 59199 OH2 TIP3 11645 -13.001 16.940 -57.535 1.00 0.00 TIP3 O +ATOM 59200 H1 TIP3 11645 -13.269 16.008 -57.661 1.00 0.00 TIP3 H +ATOM 59201 H2 TIP3 11645 -13.863 17.330 -57.255 1.00 0.00 TIP3 H +ATOM 59202 OH2 TIP3 11646 -7.969 32.429 -59.707 1.00 0.00 TIP3 O +ATOM 59203 H1 TIP3 11646 -7.672 31.666 -60.263 1.00 0.00 TIP3 H +ATOM 59204 H2 TIP3 11646 -7.486 33.137 -60.208 1.00 0.00 TIP3 H +ATOM 59205 OH2 TIP3 11647 -6.795 30.278 -61.247 1.00 0.00 TIP3 O +ATOM 59206 H1 TIP3 11647 -7.080 29.614 -61.900 1.00 0.00 TIP3 H +ATOM 59207 H2 TIP3 11647 -6.735 29.719 -60.455 1.00 0.00 TIP3 H +ATOM 59208 OH2 TIP3 11648 -5.211 28.870 -52.803 1.00 0.00 TIP3 O +ATOM 59209 H1 TIP3 11648 -5.043 28.181 -53.486 1.00 0.00 TIP3 H +ATOM 59210 H2 TIP3 11648 -4.945 29.680 -53.272 1.00 0.00 TIP3 H +ATOM 59211 OH2 TIP3 11649 -10.705 25.643 -63.236 1.00 0.00 TIP3 O +ATOM 59212 H1 TIP3 11649 -11.334 26.343 -63.470 1.00 0.00 TIP3 H +ATOM 59213 H2 TIP3 11649 -9.927 25.856 -63.762 1.00 0.00 TIP3 H +ATOM 59214 OH2 TIP3 11650 -10.585 24.244 -66.069 1.00 0.00 TIP3 O +ATOM 59215 H1 TIP3 11650 -9.952 24.255 -65.323 1.00 0.00 TIP3 H +ATOM 59216 H2 TIP3 11650 -10.277 23.518 -66.626 1.00 0.00 TIP3 H +ATOM 59217 OH2 TIP3 11651 -3.280 25.190 -54.787 1.00 0.00 TIP3 O +ATOM 59218 H1 TIP3 11651 -3.938 25.914 -54.758 1.00 0.00 TIP3 H +ATOM 59219 H2 TIP3 11651 -2.765 25.442 -55.577 1.00 0.00 TIP3 H +ATOM 59220 OH2 TIP3 11652 -7.183 25.835 -62.161 1.00 0.00 TIP3 O +ATOM 59221 H1 TIP3 11652 -7.889 26.219 -61.569 1.00 0.00 TIP3 H +ATOM 59222 H2 TIP3 11652 -6.711 25.263 -61.532 1.00 0.00 TIP3 H +ATOM 59223 OH2 TIP3 11653 -7.288 24.121 -52.972 1.00 0.00 TIP3 O +ATOM 59224 H1 TIP3 11653 -7.315 24.945 -52.460 1.00 0.00 TIP3 H +ATOM 59225 H2 TIP3 11653 -7.933 24.377 -53.664 1.00 0.00 TIP3 H +ATOM 59226 OH2 TIP3 11654 -15.699 26.577 -60.097 1.00 0.00 TIP3 O +ATOM 59227 H1 TIP3 11654 -15.911 26.270 -61.010 1.00 0.00 TIP3 H +ATOM 59228 H2 TIP3 11654 -15.004 25.911 -59.860 1.00 0.00 TIP3 H +ATOM 59229 OH2 TIP3 11655 -14.385 29.791 -57.486 1.00 0.00 TIP3 O +ATOM 59230 H1 TIP3 11655 -14.241 29.600 -58.432 1.00 0.00 TIP3 H +ATOM 59231 H2 TIP3 11655 -13.484 29.693 -57.109 1.00 0.00 TIP3 H +ATOM 59232 OH2 TIP3 11656 -15.045 25.106 -56.438 1.00 0.00 TIP3 O +ATOM 59233 H1 TIP3 11656 -14.564 25.180 -57.301 1.00 0.00 TIP3 H +ATOM 59234 H2 TIP3 11656 -14.610 25.714 -55.817 1.00 0.00 TIP3 H +ATOM 59235 OH2 TIP3 11657 -8.895 30.875 -55.738 1.00 0.00 TIP3 O +ATOM 59236 H1 TIP3 11657 -9.233 31.335 -54.960 1.00 0.00 TIP3 H +ATOM 59237 H2 TIP3 11657 -9.127 29.948 -55.453 1.00 0.00 TIP3 H +ATOM 59238 OH2 TIP3 11658 -14.338 29.796 -51.894 1.00 0.00 TIP3 O +ATOM 59239 H1 TIP3 11658 -14.769 30.488 -51.345 1.00 0.00 TIP3 H +ATOM 59240 H2 TIP3 11658 -15.038 29.598 -52.547 1.00 0.00 TIP3 H +ATOM 59241 OH2 TIP3 11659 -8.311 25.129 -64.507 1.00 0.00 TIP3 O +ATOM 59242 H1 TIP3 11659 -7.836 25.320 -63.663 1.00 0.00 TIP3 H +ATOM 59243 H2 TIP3 11659 -7.881 25.710 -65.159 1.00 0.00 TIP3 H +ATOM 59244 OH2 TIP3 11660 -17.265 26.166 -52.821 1.00 0.00 TIP3 O +ATOM 59245 H1 TIP3 11660 -17.287 26.606 -51.955 1.00 0.00 TIP3 H +ATOM 59246 H2 TIP3 11660 -18.211 25.898 -52.865 1.00 0.00 TIP3 H +ATOM 59247 OH2 TIP3 11661 -10.641 31.876 -60.966 1.00 0.00 TIP3 O +ATOM 59248 H1 TIP3 11661 -10.237 32.222 -60.176 1.00 0.00 TIP3 H +ATOM 59249 H2 TIP3 11661 -11.193 32.606 -61.287 1.00 0.00 TIP3 H +ATOM 59250 OH2 TIP3 11662 -16.080 31.799 -51.128 1.00 0.00 TIP3 O +ATOM 59251 H1 TIP3 11662 -16.170 31.735 -52.102 1.00 0.00 TIP3 H +ATOM 59252 H2 TIP3 11662 -16.996 31.628 -50.836 1.00 0.00 TIP3 H +ATOM 59253 OH2 TIP3 11663 -4.621 16.884 -64.597 1.00 0.00 TIP3 O +ATOM 59254 H1 TIP3 11663 -5.571 16.987 -64.358 1.00 0.00 TIP3 H +ATOM 59255 H2 TIP3 11663 -4.399 17.737 -65.013 1.00 0.00 TIP3 H +ATOM 59256 OH2 TIP3 11664 -16.670 25.600 -62.594 1.00 0.00 TIP3 O +ATOM 59257 H1 TIP3 11664 -16.956 26.405 -63.075 1.00 0.00 TIP3 H +ATOM 59258 H2 TIP3 11664 -17.310 24.940 -62.871 1.00 0.00 TIP3 H +ATOM 59259 OH2 TIP3 11665 -3.553 31.238 66.027 1.00 0.00 TIP3 O +ATOM 59260 H1 TIP3 11665 -3.362 32.165 66.245 1.00 0.00 TIP3 H +ATOM 59261 H2 TIP3 11665 -2.647 30.874 66.023 1.00 0.00 TIP3 H +ATOM 59262 OH2 TIP3 11666 -20.557 28.031 -53.641 1.00 0.00 TIP3 O +ATOM 59263 H1 TIP3 11666 -21.023 27.984 -54.494 1.00 0.00 TIP3 H +ATOM 59264 H2 TIP3 11666 -20.432 27.080 -53.465 1.00 0.00 TIP3 H +ATOM 59265 OH2 TIP3 11667 -20.798 30.798 -56.898 1.00 0.00 TIP3 O +ATOM 59266 H1 TIP3 11667 -19.837 30.719 -56.949 1.00 0.00 TIP3 H +ATOM 59267 H2 TIP3 11667 -20.887 31.633 -56.425 1.00 0.00 TIP3 H +ATOM 59268 OH2 TIP3 11668 -2.547 31.487 -51.154 1.00 0.00 TIP3 O +ATOM 59269 H1 TIP3 11668 -2.699 30.536 -51.235 1.00 0.00 TIP3 H +ATOM 59270 H2 TIP3 11668 -3.437 31.767 -50.838 1.00 0.00 TIP3 H +ATOM 59271 OH2 TIP3 11669 -11.575 31.102 -52.400 1.00 0.00 TIP3 O +ATOM 59272 H1 TIP3 11669 -11.542 31.912 -51.844 1.00 0.00 TIP3 H +ATOM 59273 H2 TIP3 11669 -12.423 30.692 -52.139 1.00 0.00 TIP3 H +ATOM 59274 OH2 TIP3 11670 -11.194 34.797 -62.618 1.00 0.00 TIP3 O +ATOM 59275 H1 TIP3 11670 -11.220 34.767 -63.594 1.00 0.00 TIP3 H +ATOM 59276 H2 TIP3 11670 -11.130 35.736 -62.395 1.00 0.00 TIP3 H +ATOM 59277 OH2 TIP3 11671 -17.530 33.703 -60.661 1.00 0.00 TIP3 O +ATOM 59278 H1 TIP3 11671 -17.353 33.208 -59.835 1.00 0.00 TIP3 H +ATOM 59279 H2 TIP3 11671 -18.332 33.237 -60.973 1.00 0.00 TIP3 H +ATOM 59280 OH2 TIP3 11672 -8.216 34.021 -65.604 1.00 0.00 TIP3 O +ATOM 59281 H1 TIP3 11672 -7.685 33.301 -66.035 1.00 0.00 TIP3 H +ATOM 59282 H2 TIP3 11672 -8.102 33.763 -64.675 1.00 0.00 TIP3 H +ATOM 59283 OH2 TIP3 11673 -8.405 33.962 -62.778 1.00 0.00 TIP3 O +ATOM 59284 H1 TIP3 11673 -9.367 34.032 -62.617 1.00 0.00 TIP3 H +ATOM 59285 H2 TIP3 11673 -8.183 33.161 -62.294 1.00 0.00 TIP3 H +ATOM 59286 OH2 TIP3 11674 -5.413 22.951 -50.758 1.00 0.00 TIP3 O +ATOM 59287 H1 TIP3 11674 -5.914 23.394 -51.466 1.00 0.00 TIP3 H +ATOM 59288 H2 TIP3 11674 -5.444 22.023 -51.043 1.00 0.00 TIP3 H +ATOM 59289 OH2 TIP3 11675 -18.265 29.337 -52.793 1.00 0.00 TIP3 O +ATOM 59290 H1 TIP3 11675 -18.081 29.008 -51.887 1.00 0.00 TIP3 H +ATOM 59291 H2 TIP3 11675 -19.158 28.974 -52.961 1.00 0.00 TIP3 H +ATOM 59292 OH2 TIP3 11676 -15.571 17.887 -56.837 1.00 0.00 TIP3 O +ATOM 59293 H1 TIP3 11676 -16.475 17.729 -57.185 1.00 0.00 TIP3 H +ATOM 59294 H2 TIP3 11676 -15.734 18.669 -56.283 1.00 0.00 TIP3 H +ATOM 59295 OH2 TIP3 11677 -10.928 17.388 -53.481 1.00 0.00 TIP3 O +ATOM 59296 H1 TIP3 11677 -10.563 17.072 -52.633 1.00 0.00 TIP3 H +ATOM 59297 H2 TIP3 11677 -11.903 17.404 -53.298 1.00 0.00 TIP3 H +ATOM 59298 OH2 TIP3 11678 -7.680 21.395 -52.555 1.00 0.00 TIP3 O +ATOM 59299 H1 TIP3 11678 -8.252 21.158 -51.784 1.00 0.00 TIP3 H +ATOM 59300 H2 TIP3 11678 -7.855 22.331 -52.753 1.00 0.00 TIP3 H +ATOM 59301 OH2 TIP3 11679 -6.852 26.093 65.778 1.00 0.00 TIP3 O +ATOM 59302 H1 TIP3 11679 -6.933 26.055 64.812 1.00 0.00 TIP3 H +ATOM 59303 H2 TIP3 11679 -6.082 26.700 65.809 1.00 0.00 TIP3 H +ATOM 59304 OH2 TIP3 11680 -11.339 20.146 -66.021 1.00 0.00 TIP3 O +ATOM 59305 H1 TIP3 11680 -11.622 20.161 -65.089 1.00 0.00 TIP3 H +ATOM 59306 H2 TIP3 11680 -11.583 19.235 -66.219 1.00 0.00 TIP3 H +ATOM 59307 OH2 TIP3 11681 -15.511 22.703 -55.520 1.00 0.00 TIP3 O +ATOM 59308 H1 TIP3 11681 -16.204 22.793 -54.832 1.00 0.00 TIP3 H +ATOM 59309 H2 TIP3 11681 -15.482 23.626 -55.854 1.00 0.00 TIP3 H +ATOM 59310 OH2 TIP3 11682 -15.563 22.905 -60.649 1.00 0.00 TIP3 O +ATOM 59311 H1 TIP3 11682 -16.497 22.685 -60.831 1.00 0.00 TIP3 H +ATOM 59312 H2 TIP3 11682 -15.128 22.693 -61.499 1.00 0.00 TIP3 H +ATOM 59313 OH2 TIP3 11683 -10.051 23.073 -62.378 1.00 0.00 TIP3 O +ATOM 59314 H1 TIP3 11683 -10.366 23.998 -62.189 1.00 0.00 TIP3 H +ATOM 59315 H2 TIP3 11683 -9.165 23.219 -62.720 1.00 0.00 TIP3 H +ATOM 59316 OH2 TIP3 11684 -10.992 23.639 -50.482 1.00 0.00 TIP3 O +ATOM 59317 H1 TIP3 11684 -11.528 22.877 -50.176 1.00 0.00 TIP3 H +ATOM 59318 H2 TIP3 11684 -10.166 23.544 -49.987 1.00 0.00 TIP3 H +ATOM 59319 OH2 TIP3 11685 -8.826 22.891 -59.026 1.00 0.00 TIP3 O +ATOM 59320 H1 TIP3 11685 -9.331 23.531 -59.592 1.00 0.00 TIP3 H +ATOM 59321 H2 TIP3 11685 -8.896 22.101 -59.592 1.00 0.00 TIP3 H +ATOM 59322 OH2 TIP3 11686 -17.930 23.076 -53.943 1.00 0.00 TIP3 O +ATOM 59323 H1 TIP3 11686 -17.744 23.463 -53.066 1.00 0.00 TIP3 H +ATOM 59324 H2 TIP3 11686 -18.301 22.224 -53.663 1.00 0.00 TIP3 H +ATOM 59325 OH2 TIP3 11687 -14.509 20.535 65.274 1.00 0.00 TIP3 O +ATOM 59326 H1 TIP3 11687 -14.981 19.998 65.936 1.00 0.00 TIP3 H +ATOM 59327 H2 TIP3 11687 -15.201 20.969 64.764 1.00 0.00 TIP3 H +ATOM 59328 OH2 TIP3 11688 -21.202 20.156 -59.848 1.00 0.00 TIP3 O +ATOM 59329 H1 TIP3 11688 -20.505 20.106 -59.161 1.00 0.00 TIP3 H +ATOM 59330 H2 TIP3 11688 -20.777 19.811 -60.654 1.00 0.00 TIP3 H +ATOM 59331 OH2 TIP3 11689 -20.023 20.844 -64.524 1.00 0.00 TIP3 O +ATOM 59332 H1 TIP3 11689 -19.456 21.464 -65.034 1.00 0.00 TIP3 H +ATOM 59333 H2 TIP3 11689 -20.642 21.519 -64.176 1.00 0.00 TIP3 H +ATOM 59334 OH2 TIP3 11690 -9.763 24.513 -54.481 1.00 0.00 TIP3 O +ATOM 59335 H1 TIP3 11690 -9.436 23.837 -55.111 1.00 0.00 TIP3 H +ATOM 59336 H2 TIP3 11690 -10.297 23.993 -53.853 1.00 0.00 TIP3 H +ATOM 59337 OH2 TIP3 11691 -12.961 20.407 -59.682 1.00 0.00 TIP3 O +ATOM 59338 H1 TIP3 11691 -13.888 20.521 -59.402 1.00 0.00 TIP3 H +ATOM 59339 H2 TIP3 11691 -12.491 20.357 -58.841 1.00 0.00 TIP3 H +ATOM 59340 OH2 TIP3 11692 -18.170 22.021 -60.802 1.00 0.00 TIP3 O +ATOM 59341 H1 TIP3 11692 -19.031 22.204 -61.228 1.00 0.00 TIP3 H +ATOM 59342 H2 TIP3 11692 -17.868 21.193 -61.216 1.00 0.00 TIP3 H +ATOM 59343 OH2 TIP3 11693 -14.551 22.152 -63.136 1.00 0.00 TIP3 O +ATOM 59344 H1 TIP3 11693 -13.587 22.247 -63.000 1.00 0.00 TIP3 H +ATOM 59345 H2 TIP3 11693 -14.783 22.773 -63.855 1.00 0.00 TIP3 H +ATOM 59346 OH2 TIP3 11694 -8.567 19.753 -56.444 1.00 0.00 TIP3 O +ATOM 59347 H1 TIP3 11694 -9.258 19.765 -55.753 1.00 0.00 TIP3 H +ATOM 59348 H2 TIP3 11694 -9.067 19.499 -57.235 1.00 0.00 TIP3 H +ATOM 59349 OH2 TIP3 11695 -15.754 23.361 -65.327 1.00 0.00 TIP3 O +ATOM 59350 H1 TIP3 11695 -16.318 22.966 -66.009 1.00 0.00 TIP3 H +ATOM 59351 H2 TIP3 11695 -15.018 23.552 -65.941 1.00 0.00 TIP3 H +ATOM 59352 OH2 TIP3 11696 -5.363 35.384 -50.077 1.00 0.00 TIP3 O +ATOM 59353 H1 TIP3 11696 -5.153 35.758 -50.951 1.00 0.00 TIP3 H +ATOM 59354 H2 TIP3 11696 -4.638 35.772 -49.562 1.00 0.00 TIP3 H +ATOM 59355 OH2 TIP3 11697 -17.787 27.943 -50.518 1.00 0.00 TIP3 O +ATOM 59356 H1 TIP3 11697 -17.007 28.069 -49.938 1.00 0.00 TIP3 H +ATOM 59357 H2 TIP3 11697 -18.524 27.923 -49.877 1.00 0.00 TIP3 H +ATOM 59358 OH2 TIP3 11698 -11.804 23.237 -57.731 1.00 0.00 TIP3 O +ATOM 59359 H1 TIP3 11698 -11.155 22.848 -58.338 1.00 0.00 TIP3 H +ATOM 59360 H2 TIP3 11698 -11.847 22.639 -56.987 1.00 0.00 TIP3 H +ATOM 59361 OH2 TIP3 11699 -16.727 19.397 -61.374 1.00 0.00 TIP3 O +ATOM 59362 H1 TIP3 11699 -17.004 18.462 -61.351 1.00 0.00 TIP3 H +ATOM 59363 H2 TIP3 11699 -15.903 19.313 -61.874 1.00 0.00 TIP3 H +ATOM 59364 OH2 TIP3 11700 -13.030 21.574 -55.379 1.00 0.00 TIP3 O +ATOM 59365 H1 TIP3 11700 -13.867 22.086 -55.288 1.00 0.00 TIP3 H +ATOM 59366 H2 TIP3 11700 -12.499 21.954 -54.655 1.00 0.00 TIP3 H +ATOM 59367 OH2 TIP3 11701 -12.474 27.802 -63.687 1.00 0.00 TIP3 O +ATOM 59368 H1 TIP3 11701 -13.285 27.331 -63.970 1.00 0.00 TIP3 H +ATOM 59369 H2 TIP3 11701 -12.653 27.928 -62.734 1.00 0.00 TIP3 H +ATOM 59370 OH2 TIP3 11702 -5.247 27.045 -54.873 1.00 0.00 TIP3 O +ATOM 59371 H1 TIP3 11702 -4.702 27.521 -55.529 1.00 0.00 TIP3 H +ATOM 59372 H2 TIP3 11702 -6.112 27.034 -55.338 1.00 0.00 TIP3 H +ATOM 59373 OH2 TIP3 11703 -8.895 20.615 -64.945 1.00 0.00 TIP3 O +ATOM 59374 H1 TIP3 11703 -9.562 20.730 -65.643 1.00 0.00 TIP3 H +ATOM 59375 H2 TIP3 11703 -8.327 21.391 -65.104 1.00 0.00 TIP3 H +ATOM 59376 OH2 TIP3 11704 -10.985 28.090 -52.425 1.00 0.00 TIP3 O +ATOM 59377 H1 TIP3 11704 -11.353 27.606 -51.671 1.00 0.00 TIP3 H +ATOM 59378 H2 TIP3 11704 -11.280 28.994 -52.277 1.00 0.00 TIP3 H +ATOM 59379 OH2 TIP3 11705 -7.791 22.629 -63.823 1.00 0.00 TIP3 O +ATOM 59380 H1 TIP3 11705 -6.919 22.472 -63.428 1.00 0.00 TIP3 H +ATOM 59381 H2 TIP3 11705 -7.759 23.467 -64.310 1.00 0.00 TIP3 H +ATOM 59382 OH2 TIP3 11706 -17.560 27.265 -58.161 1.00 0.00 TIP3 O +ATOM 59383 H1 TIP3 11706 -16.944 27.087 -58.907 1.00 0.00 TIP3 H +ATOM 59384 H2 TIP3 11706 -17.677 26.385 -57.739 1.00 0.00 TIP3 H +ATOM 59385 OH2 TIP3 11707 -10.366 29.265 -64.550 1.00 0.00 TIP3 O +ATOM 59386 H1 TIP3 11707 -10.743 30.125 -64.259 1.00 0.00 TIP3 H +ATOM 59387 H2 TIP3 11707 -11.117 28.656 -64.342 1.00 0.00 TIP3 H +ATOM 59388 OH2 TIP3 11708 -19.779 25.462 -52.882 1.00 0.00 TIP3 O +ATOM 59389 H1 TIP3 11708 -19.948 25.259 -51.946 1.00 0.00 TIP3 H +ATOM 59390 H2 TIP3 11708 -20.648 25.118 -53.191 1.00 0.00 TIP3 H +ATOM 59391 OH2 TIP3 11709 -12.984 25.560 -50.895 1.00 0.00 TIP3 O +ATOM 59392 H1 TIP3 11709 -13.674 24.903 -51.122 1.00 0.00 TIP3 H +ATOM 59393 H2 TIP3 11709 -12.403 24.910 -50.452 1.00 0.00 TIP3 H +ATOM 59394 OH2 TIP3 11710 -8.642 30.583 -52.499 1.00 0.00 TIP3 O +ATOM 59395 H1 TIP3 11710 -9.593 30.680 -52.671 1.00 0.00 TIP3 H +ATOM 59396 H2 TIP3 11710 -8.674 30.807 -51.542 1.00 0.00 TIP3 H +ATOM 59397 OH2 TIP3 11711 -3.077 22.676 -63.984 1.00 0.00 TIP3 O +ATOM 59398 H1 TIP3 11711 -3.569 22.391 -64.788 1.00 0.00 TIP3 H +ATOM 59399 H2 TIP3 11711 -2.893 23.586 -64.298 1.00 0.00 TIP3 H +ATOM 59400 OH2 TIP3 11712 -3.010 28.528 -51.301 1.00 0.00 TIP3 O +ATOM 59401 H1 TIP3 11712 -3.906 28.763 -51.648 1.00 0.00 TIP3 H +ATOM 59402 H2 TIP3 11712 -2.479 28.478 -52.129 1.00 0.00 TIP3 H +ATOM 59403 OH2 TIP3 11713 -4.658 31.464 -63.689 1.00 0.00 TIP3 O +ATOM 59404 H1 TIP3 11713 -5.124 30.661 -63.426 1.00 0.00 TIP3 H +ATOM 59405 H2 TIP3 11713 -4.421 31.314 -64.624 1.00 0.00 TIP3 H +ATOM 59406 OH2 TIP3 11714 -7.488 26.319 -56.561 1.00 0.00 TIP3 O +ATOM 59407 H1 TIP3 11714 -8.424 26.157 -56.764 1.00 0.00 TIP3 H +ATOM 59408 H2 TIP3 11714 -7.067 25.598 -57.073 1.00 0.00 TIP3 H +ATOM 59409 OH2 TIP3 11715 -15.039 30.703 -60.384 1.00 0.00 TIP3 O +ATOM 59410 H1 TIP3 11715 -14.521 31.468 -60.700 1.00 0.00 TIP3 H +ATOM 59411 H2 TIP3 11715 -15.841 30.847 -60.929 1.00 0.00 TIP3 H +ATOM 59412 OH2 TIP3 11716 -19.284 25.784 -66.166 1.00 0.00 TIP3 O +ATOM 59413 H1 TIP3 11716 -18.627 26.110 -65.511 1.00 0.00 TIP3 H +ATOM 59414 H2 TIP3 11716 -20.068 25.695 -65.578 1.00 0.00 TIP3 H +ATOM 59415 OH2 TIP3 11717 -13.557 28.353 -60.873 1.00 0.00 TIP3 O +ATOM 59416 H1 TIP3 11717 -13.918 29.256 -60.902 1.00 0.00 TIP3 H +ATOM 59417 H2 TIP3 11717 -14.302 27.821 -60.566 1.00 0.00 TIP3 H +ATOM 59418 OH2 TIP3 11718 -13.120 32.510 -54.562 1.00 0.00 TIP3 O +ATOM 59419 H1 TIP3 11718 -12.659 33.322 -54.804 1.00 0.00 TIP3 H +ATOM 59420 H2 TIP3 11718 -12.549 32.138 -53.862 1.00 0.00 TIP3 H +ATOM 59421 OH2 TIP3 11719 -14.854 33.291 -61.368 1.00 0.00 TIP3 O +ATOM 59422 H1 TIP3 11719 -15.828 33.396 -61.281 1.00 0.00 TIP3 H +ATOM 59423 H2 TIP3 11719 -14.539 34.174 -61.126 1.00 0.00 TIP3 H +ATOM 59424 OH2 TIP3 11720 -9.635 28.456 -54.939 1.00 0.00 TIP3 O +ATOM 59425 H1 TIP3 11720 -9.934 28.267 -54.019 1.00 0.00 TIP3 H +ATOM 59426 H2 TIP3 11720 -8.994 27.738 -55.091 1.00 0.00 TIP3 H +ATOM 59427 OH2 TIP3 11721 -7.373 29.454 -65.836 1.00 0.00 TIP3 O +ATOM 59428 H1 TIP3 11721 -7.012 29.063 -65.012 1.00 0.00 TIP3 H +ATOM 59429 H2 TIP3 11721 -8.322 29.381 -65.655 1.00 0.00 TIP3 H +ATOM 59430 OH2 TIP3 11722 -6.727 33.081 -52.493 1.00 0.00 TIP3 O +ATOM 59431 H1 TIP3 11722 -7.470 32.582 -52.875 1.00 0.00 TIP3 H +ATOM 59432 H2 TIP3 11722 -6.594 33.799 -53.137 1.00 0.00 TIP3 H +ATOM 59433 OH2 TIP3 11723 -2.842 33.956 -65.574 1.00 0.00 TIP3 O +ATOM 59434 H1 TIP3 11723 -2.106 34.590 -65.694 1.00 0.00 TIP3 H +ATOM 59435 H2 TIP3 11723 -3.526 34.562 -65.214 1.00 0.00 TIP3 H +ATOM 59436 OH2 TIP3 11724 -18.693 20.343 -53.070 1.00 0.00 TIP3 O +ATOM 59437 H1 TIP3 11724 -19.597 20.716 -53.063 1.00 0.00 TIP3 H +ATOM 59438 H2 TIP3 11724 -18.819 19.510 -52.582 1.00 0.00 TIP3 H +ATOM 59439 OH2 TIP3 11725 -6.500 28.214 -63.560 1.00 0.00 TIP3 O +ATOM 59440 H1 TIP3 11725 -6.724 27.394 -63.078 1.00 0.00 TIP3 H +ATOM 59441 H2 TIP3 11725 -5.535 28.235 -63.444 1.00 0.00 TIP3 H +ATOM 59442 OH2 TIP3 11726 -19.105 32.120 -54.652 1.00 0.00 TIP3 O +ATOM 59443 H1 TIP3 11726 -18.772 31.213 -54.625 1.00 0.00 TIP3 H +ATOM 59444 H2 TIP3 11726 -18.847 32.436 -53.779 1.00 0.00 TIP3 H +ATOM 59445 OH2 TIP3 11727 -13.285 30.719 64.752 1.00 0.00 TIP3 O +ATOM 59446 H1 TIP3 11727 -12.714 29.998 64.427 1.00 0.00 TIP3 H +ATOM 59447 H2 TIP3 11727 -13.550 30.409 65.653 1.00 0.00 TIP3 H +ATOM 59448 OH2 TIP3 11728 -14.126 30.187 -64.969 1.00 0.00 TIP3 O +ATOM 59449 H1 TIP3 11728 -14.171 29.669 -64.155 1.00 0.00 TIP3 H +ATOM 59450 H2 TIP3 11728 -14.346 31.084 -64.621 1.00 0.00 TIP3 H +ATOM 59451 OH2 TIP3 11729 -17.878 27.430 -64.418 1.00 0.00 TIP3 O +ATOM 59452 H1 TIP3 11729 -18.499 27.908 -63.826 1.00 0.00 TIP3 H +ATOM 59453 H2 TIP3 11729 -17.271 28.162 -64.644 1.00 0.00 TIP3 H +ATOM 59454 OH2 TIP3 11730 -9.972 20.119 -54.049 1.00 0.00 TIP3 O +ATOM 59455 H1 TIP3 11730 -9.237 20.189 -53.429 1.00 0.00 TIP3 H +ATOM 59456 H2 TIP3 11730 -10.341 19.243 -53.843 1.00 0.00 TIP3 H +ATOM 59457 OH2 TIP3 11731 -9.214 19.587 -62.691 1.00 0.00 TIP3 O +ATOM 59458 H1 TIP3 11731 -9.158 20.005 -63.583 1.00 0.00 TIP3 H +ATOM 59459 H2 TIP3 11731 -8.676 20.235 -62.212 1.00 0.00 TIP3 H +ATOM 59460 OH2 TIP3 11732 -11.444 31.921 -64.043 1.00 0.00 TIP3 O +ATOM 59461 H1 TIP3 11732 -12.363 32.282 -64.040 1.00 0.00 TIP3 H +ATOM 59462 H2 TIP3 11732 -11.105 32.327 -64.857 1.00 0.00 TIP3 H +ATOM 59463 OH2 TIP3 11733 -12.051 21.383 -62.162 1.00 0.00 TIP3 O +ATOM 59464 H1 TIP3 11733 -11.295 22.027 -62.210 1.00 0.00 TIP3 H +ATOM 59465 H2 TIP3 11733 -12.265 21.333 -61.215 1.00 0.00 TIP3 H +ATOM 59466 OH2 TIP3 11734 -11.416 22.502 -52.992 1.00 0.00 TIP3 O +ATOM 59467 H1 TIP3 11734 -11.413 23.046 -52.180 1.00 0.00 TIP3 H +ATOM 59468 H2 TIP3 11734 -10.808 21.769 -52.835 1.00 0.00 TIP3 H +ATOM 59469 OH2 TIP3 11735 -11.142 18.440 -61.282 1.00 0.00 TIP3 O +ATOM 59470 H1 TIP3 11735 -11.522 19.136 -60.727 1.00 0.00 TIP3 H +ATOM 59471 H2 TIP3 11735 -10.457 18.984 -61.765 1.00 0.00 TIP3 H +ATOM 59472 OH2 TIP3 11736 -14.057 32.874 -64.126 1.00 0.00 TIP3 O +ATOM 59473 H1 TIP3 11736 -13.974 33.693 -64.661 1.00 0.00 TIP3 H +ATOM 59474 H2 TIP3 11736 -14.490 33.190 -63.307 1.00 0.00 TIP3 H +ATOM 59475 OH2 TIP3 11737 -15.503 19.627 -64.600 1.00 0.00 TIP3 O +ATOM 59476 H1 TIP3 11737 -15.547 20.495 -64.163 1.00 0.00 TIP3 H +ATOM 59477 H2 TIP3 11737 -14.585 19.357 -64.375 1.00 0.00 TIP3 H +ATOM 59478 OH2 TIP3 11738 -5.299 20.314 -52.131 1.00 0.00 TIP3 O +ATOM 59479 H1 TIP3 11738 -6.217 20.646 -52.258 1.00 0.00 TIP3 H +ATOM 59480 H2 TIP3 11738 -4.992 20.311 -53.053 1.00 0.00 TIP3 H +ATOM 59481 OH2 TIP3 11739 -6.640 24.132 -58.122 1.00 0.00 TIP3 O +ATOM 59482 H1 TIP3 11739 -7.462 23.675 -58.407 1.00 0.00 TIP3 H +ATOM 59483 H2 TIP3 11739 -6.152 23.437 -57.629 1.00 0.00 TIP3 H +ATOM 59484 OH2 TIP3 11740 -17.245 30.197 -66.426 1.00 0.00 TIP3 O +ATOM 59485 H1 TIP3 11740 -16.865 30.662 -65.650 1.00 0.00 TIP3 H +ATOM 59486 H2 TIP3 11740 -16.686 29.389 -66.424 1.00 0.00 TIP3 H +ATOM 59487 OH2 TIP3 11741 -19.166 22.882 66.296 1.00 0.00 TIP3 O +ATOM 59488 H1 TIP3 11741 -18.853 23.759 66.045 1.00 0.00 TIP3 H +ATOM 59489 H2 TIP3 11741 -19.714 22.641 65.537 1.00 0.00 TIP3 H +ATOM 59490 OH2 TIP3 11742 -5.637 33.421 -56.528 1.00 0.00 TIP3 O +ATOM 59491 H1 TIP3 11742 -5.580 34.105 -57.229 1.00 0.00 TIP3 H +ATOM 59492 H2 TIP3 11742 -4.679 33.384 -56.288 1.00 0.00 TIP3 H +ATOM 59493 OH2 TIP3 11743 -18.121 17.474 -57.620 1.00 0.00 TIP3 O +ATOM 59494 H1 TIP3 11743 -18.280 17.498 -58.591 1.00 0.00 TIP3 H +ATOM 59495 H2 TIP3 11743 -18.529 16.615 -57.398 1.00 0.00 TIP3 H +ATOM 59496 OH2 TIP3 11744 -19.215 31.535 -61.389 1.00 0.00 TIP3 O +ATOM 59497 H1 TIP3 11744 -20.055 31.899 -61.681 1.00 0.00 TIP3 H +ATOM 59498 H2 TIP3 11744 -18.674 31.679 -62.201 1.00 0.00 TIP3 H +ATOM 59499 OH2 TIP3 11745 -19.980 34.045 -50.260 1.00 0.00 TIP3 O +ATOM 59500 H1 TIP3 11745 -19.357 33.891 -49.522 1.00 0.00 TIP3 H +ATOM 59501 H2 TIP3 11745 -20.335 33.155 -50.419 1.00 0.00 TIP3 H +ATOM 59502 OH2 TIP3 11746 -15.274 32.995 -48.651 1.00 0.00 TIP3 O +ATOM 59503 H1 TIP3 11746 -14.526 32.512 -48.264 1.00 0.00 TIP3 H +ATOM 59504 H2 TIP3 11746 -15.276 32.686 -49.577 1.00 0.00 TIP3 H +ATOM 59505 OH2 TIP3 11747 -11.645 32.544 65.597 1.00 0.00 TIP3 O +ATOM 59506 H1 TIP3 11747 -12.331 31.905 65.299 1.00 0.00 TIP3 H +ATOM 59507 H2 TIP3 11747 -10.872 32.057 65.287 1.00 0.00 TIP3 H +ATOM 59508 OH2 TIP3 11748 -8.800 31.373 -49.870 1.00 0.00 TIP3 O +ATOM 59509 H1 TIP3 11748 -9.119 30.495 -49.571 1.00 0.00 TIP3 H +ATOM 59510 H2 TIP3 11748 -8.020 31.499 -49.291 1.00 0.00 TIP3 H +ATOM 59511 OH2 TIP3 11749 -6.727 31.918 65.650 1.00 0.00 TIP3 O +ATOM 59512 H1 TIP3 11749 -6.264 31.097 65.843 1.00 0.00 TIP3 H +ATOM 59513 H2 TIP3 11749 -6.179 32.290 64.945 1.00 0.00 TIP3 H +ATOM 59514 OH2 TIP3 11750 -20.087 27.842 -49.189 1.00 0.00 TIP3 O +ATOM 59515 H1 TIP3 11750 -19.908 26.933 -49.487 1.00 0.00 TIP3 H +ATOM 59516 H2 TIP3 11750 -20.805 28.077 -49.798 1.00 0.00 TIP3 H +ATOM 59517 OH2 TIP3 11751 -15.913 28.030 65.145 1.00 0.00 TIP3 O +ATOM 59518 H1 TIP3 11751 -15.599 27.279 65.656 1.00 0.00 TIP3 H +ATOM 59519 H2 TIP3 11751 -15.347 28.088 64.357 1.00 0.00 TIP3 H +ATOM 59520 OH2 TIP3 11752 -13.358 27.958 -49.873 1.00 0.00 TIP3 O +ATOM 59521 H1 TIP3 11752 -13.675 28.212 -50.760 1.00 0.00 TIP3 H +ATOM 59522 H2 TIP3 11752 -13.224 26.980 -49.987 1.00 0.00 TIP3 H +ATOM 59523 OH2 TIP3 11753 -10.984 29.166 65.095 1.00 0.00 TIP3 O +ATOM 59524 H1 TIP3 11753 -10.640 29.305 66.001 1.00 0.00 TIP3 H +ATOM 59525 H2 TIP3 11753 -10.509 28.360 64.840 1.00 0.00 TIP3 H +ATOM 59526 OH2 TIP3 11754 -7.660 27.667 -52.467 1.00 0.00 TIP3 O +ATOM 59527 H1 TIP3 11754 -6.855 28.232 -52.487 1.00 0.00 TIP3 H +ATOM 59528 H2 TIP3 11754 -8.346 28.351 -52.447 1.00 0.00 TIP3 H +ATOM 59529 OH2 TIP3 11755 -19.033 25.098 -49.860 1.00 0.00 TIP3 O +ATOM 59530 H1 TIP3 11755 -18.665 24.212 -49.958 1.00 0.00 TIP3 H +ATOM 59531 H2 TIP3 11755 -19.368 25.081 -48.953 1.00 0.00 TIP3 H +ATOM 59532 OH2 TIP3 11756 -14.448 26.184 -64.836 1.00 0.00 TIP3 O +ATOM 59533 H1 TIP3 11756 -14.964 25.654 -64.212 1.00 0.00 TIP3 H +ATOM 59534 H2 TIP3 11756 -14.142 25.495 -65.475 1.00 0.00 TIP3 H +ATOM 59535 OH2 TIP3 11757 -15.435 24.023 -52.799 1.00 0.00 TIP3 O +ATOM 59536 H1 TIP3 11757 -15.703 24.732 -52.206 1.00 0.00 TIP3 H +ATOM 59537 H2 TIP3 11757 -14.686 24.418 -53.274 1.00 0.00 TIP3 H +ATOM 59538 OH2 TIP3 11758 -13.385 24.499 65.640 1.00 0.00 TIP3 O +ATOM 59539 H1 TIP3 11758 -13.595 24.242 64.732 1.00 0.00 TIP3 H +ATOM 59540 H2 TIP3 11758 -12.401 24.462 65.705 1.00 0.00 TIP3 H +ATOM 59541 OH2 TIP3 11759 -10.102 26.641 -49.095 1.00 0.00 TIP3 O +ATOM 59542 H1 TIP3 11759 -9.166 26.539 -49.310 1.00 0.00 TIP3 H +ATOM 59543 H2 TIP3 11759 -10.330 25.820 -48.627 1.00 0.00 TIP3 H +ATOM 59544 OH2 TIP3 11760 -4.394 27.058 65.287 1.00 0.00 TIP3 O +ATOM 59545 H1 TIP3 11760 -4.345 26.546 64.462 1.00 0.00 TIP3 H +ATOM 59546 H2 TIP3 11760 -4.050 27.914 64.994 1.00 0.00 TIP3 H +ATOM 59547 OH2 TIP3 11761 -15.098 21.090 -51.694 1.00 0.00 TIP3 O +ATOM 59548 H1 TIP3 11761 -14.621 20.587 -52.370 1.00 0.00 TIP3 H +ATOM 59549 H2 TIP3 11761 -14.872 22.033 -51.876 1.00 0.00 TIP3 H +ATOM 59550 OH2 TIP3 11762 -14.374 19.678 -53.954 1.00 0.00 TIP3 O +ATOM 59551 H1 TIP3 11762 -13.892 20.230 -54.604 1.00 0.00 TIP3 H +ATOM 59552 H2 TIP3 11762 -15.300 19.762 -54.268 1.00 0.00 TIP3 H +ATOM 59553 OH2 TIP3 11763 -12.960 25.197 -53.760 1.00 0.00 TIP3 O +ATOM 59554 H1 TIP3 11763 -12.097 25.090 -54.170 1.00 0.00 TIP3 H +ATOM 59555 H2 TIP3 11763 -13.174 26.128 -53.903 1.00 0.00 TIP3 H +ATOM 59556 OH2 TIP3 11764 -8.478 22.992 -48.747 1.00 0.00 TIP3 O +ATOM 59557 H1 TIP3 11764 -8.229 22.057 -48.797 1.00 0.00 TIP3 H +ATOM 59558 H2 TIP3 11764 -7.626 23.450 -48.665 1.00 0.00 TIP3 H +ATOM 59559 OH2 TIP3 11765 -7.095 25.822 -50.478 1.00 0.00 TIP3 O +ATOM 59560 H1 TIP3 11765 -7.405 26.493 -51.127 1.00 0.00 TIP3 H +ATOM 59561 H2 TIP3 11765 -6.140 25.795 -50.694 1.00 0.00 TIP3 H +ATOM 59562 OH2 TIP3 11766 -16.902 22.303 -49.223 1.00 0.00 TIP3 O +ATOM 59563 H1 TIP3 11766 -17.422 21.809 -49.884 1.00 0.00 TIP3 H +ATOM 59564 H2 TIP3 11766 -16.074 22.458 -49.761 1.00 0.00 TIP3 H +ATOM 59565 OH2 TIP3 11767 -13.611 17.189 -53.567 1.00 0.00 TIP3 O +ATOM 59566 H1 TIP3 11767 -13.853 18.148 -53.629 1.00 0.00 TIP3 H +ATOM 59567 H2 TIP3 11767 -14.378 16.794 -54.011 1.00 0.00 TIP3 H +ATOM 59568 OH2 TIP3 11768 -12.217 21.227 -49.875 1.00 0.00 TIP3 O +ATOM 59569 H1 TIP3 11768 -12.633 21.329 -48.999 1.00 0.00 TIP3 H +ATOM 59570 H2 TIP3 11768 -13.029 21.424 -50.390 1.00 0.00 TIP3 H +ATOM 59571 OH2 TIP3 11769 -9.609 20.668 -50.755 1.00 0.00 TIP3 O +ATOM 59572 H1 TIP3 11769 -10.579 20.758 -50.641 1.00 0.00 TIP3 H +ATOM 59573 H2 TIP3 11769 -9.387 20.032 -50.051 1.00 0.00 TIP3 H +ATOM 59574 OH2 TIP3 11770 -8.052 19.275 -48.894 1.00 0.00 TIP3 O +ATOM 59575 H1 TIP3 11770 -8.090 18.296 -48.839 1.00 0.00 TIP3 H +ATOM 59576 H2 TIP3 11770 -8.269 19.591 -47.996 1.00 0.00 TIP3 H +ATOM 59577 OH2 TIP3 11771 -18.507 20.407 -49.785 1.00 0.00 TIP3 O +ATOM 59578 H1 TIP3 11771 -18.064 19.771 -50.370 1.00 0.00 TIP3 H +ATOM 59579 H2 TIP3 11771 -18.385 20.061 -48.893 1.00 0.00 TIP3 H +ATOM 59580 OH2 TIP3 11772 -13.421 16.635 -50.828 1.00 0.00 TIP3 O +ATOM 59581 H1 TIP3 11772 -12.820 15.852 -50.801 1.00 0.00 TIP3 H +ATOM 59582 H2 TIP3 11772 -13.519 16.725 -51.797 1.00 0.00 TIP3 H +ATOM 59583 OH2 TIP3 11773 -13.043 18.190 -48.649 1.00 0.00 TIP3 O +ATOM 59584 H1 TIP3 11773 -13.221 17.697 -49.488 1.00 0.00 TIP3 H +ATOM 59585 H2 TIP3 11773 -13.564 19.004 -48.794 1.00 0.00 TIP3 H +ATOM 59586 OH2 TIP3 11774 -13.492 35.163 -65.320 1.00 0.00 TIP3 O +ATOM 59587 H1 TIP3 11774 -12.508 35.070 -65.273 1.00 0.00 TIP3 H +ATOM 59588 H2 TIP3 11774 -13.556 35.729 -66.072 1.00 0.00 TIP3 H +ATOM 59589 OH2 TIP3 11775 -20.040 29.567 66.207 1.00 0.00 TIP3 O +ATOM 59590 H1 TIP3 11775 -19.162 29.921 66.459 1.00 0.00 TIP3 H +ATOM 59591 H2 TIP3 11775 -19.750 29.283 65.347 1.00 0.00 TIP3 H +ATOM 59592 OH2 TIP3 11776 -21.174 35.030 -61.134 1.00 0.00 TIP3 O +ATOM 59593 H1 TIP3 11776 -21.971 34.616 -61.538 1.00 0.00 TIP3 H +ATOM 59594 H2 TIP3 11776 -20.980 34.416 -60.398 1.00 0.00 TIP3 H +ATOM 59595 OH2 TIP3 11777 -20.438 33.231 -59.178 1.00 0.00 TIP3 O +ATOM 59596 H1 TIP3 11777 -20.790 32.354 -58.973 1.00 0.00 TIP3 H +ATOM 59597 H2 TIP3 11777 -20.184 33.559 -58.298 1.00 0.00 TIP3 H +ATOM 59598 OH2 TIP3 11778 -2.934 34.064 -56.269 1.00 0.00 TIP3 O +ATOM 59599 H1 TIP3 11778 -2.821 34.210 -55.312 1.00 0.00 TIP3 H +ATOM 59600 H2 TIP3 11778 -2.233 34.649 -56.584 1.00 0.00 TIP3 H +ATOM 59601 OH2 TIP3 11779 -3.299 33.595 -53.353 1.00 0.00 TIP3 O +ATOM 59602 H1 TIP3 11779 -3.755 32.820 -53.725 1.00 0.00 TIP3 H +ATOM 59603 H2 TIP3 11779 -2.848 33.160 -52.608 1.00 0.00 TIP3 H +ATOM 59604 OH2 TIP3 11780 -4.868 29.329 -48.641 1.00 0.00 TIP3 O +ATOM 59605 H1 TIP3 11780 -5.777 29.325 -48.280 1.00 0.00 TIP3 H +ATOM 59606 H2 TIP3 11780 -4.493 30.146 -48.258 1.00 0.00 TIP3 H +ATOM 59607 OH2 TIP3 11781 -3.525 27.677 -63.264 1.00 0.00 TIP3 O +ATOM 59608 H1 TIP3 11781 -2.674 28.079 -63.023 1.00 0.00 TIP3 H +ATOM 59609 H2 TIP3 11781 -3.608 27.019 -62.537 1.00 0.00 TIP3 H +ATOM 59610 OH2 TIP3 11782 -3.179 25.767 -61.342 1.00 0.00 TIP3 O +ATOM 59611 H1 TIP3 11782 -3.949 25.265 -60.988 1.00 0.00 TIP3 H +ATOM 59612 H2 TIP3 11782 -2.599 25.856 -60.559 1.00 0.00 TIP3 H +ATOM 59613 OH2 TIP3 11783 -3.456 28.417 -56.368 1.00 0.00 TIP3 O +ATOM 59614 H1 TIP3 11783 -2.651 28.020 -56.750 1.00 0.00 TIP3 H +ATOM 59615 H2 TIP3 11783 -3.285 29.367 -56.529 1.00 0.00 TIP3 H +ATOM 59616 OH2 TIP3 11784 -4.883 31.341 -54.119 1.00 0.00 TIP3 O +ATOM 59617 H1 TIP3 11784 -5.531 31.676 -53.478 1.00 0.00 TIP3 H +ATOM 59618 H2 TIP3 11784 -5.441 30.918 -54.799 1.00 0.00 TIP3 H +ATOM 59619 OH2 TIP3 11785 -2.833 25.638 -65.015 1.00 0.00 TIP3 O +ATOM 59620 H1 TIP3 11785 -3.530 25.973 -65.607 1.00 0.00 TIP3 H +ATOM 59621 H2 TIP3 11785 -2.963 26.263 -64.274 1.00 0.00 TIP3 H +ATOM 59622 OH2 TIP3 11786 -4.361 22.640 65.909 1.00 0.00 TIP3 O +ATOM 59623 H1 TIP3 11786 -4.338 23.321 65.220 1.00 0.00 TIP3 H +ATOM 59624 H2 TIP3 11786 -4.659 21.866 65.373 1.00 0.00 TIP3 H +ATOM 59625 OH2 TIP3 11787 -5.354 24.212 -60.757 1.00 0.00 TIP3 O +ATOM 59626 H1 TIP3 11787 -5.567 23.269 -60.876 1.00 0.00 TIP3 H +ATOM 59627 H2 TIP3 11787 -5.687 24.389 -59.852 1.00 0.00 TIP3 H +ATOM 59628 OH2 TIP3 11788 -20.319 26.397 -56.692 1.00 0.00 TIP3 O +ATOM 59629 H1 TIP3 11788 -20.235 26.198 -57.652 1.00 0.00 TIP3 H +ATOM 59630 H2 TIP3 11788 -19.478 26.042 -56.346 1.00 0.00 TIP3 H +ATOM 59631 OH2 TIP3 11789 -4.477 26.185 -51.057 1.00 0.00 TIP3 O +ATOM 59632 H1 TIP3 11789 -3.871 25.419 -50.946 1.00 0.00 TIP3 H +ATOM 59633 H2 TIP3 11789 -3.868 26.951 -51.069 1.00 0.00 TIP3 H +ATOM 59634 OH2 TIP3 11790 -2.997 24.045 -50.458 1.00 0.00 TIP3 O +ATOM 59635 H1 TIP3 11790 -3.893 23.659 -50.570 1.00 0.00 TIP3 H +ATOM 59636 H2 TIP3 11790 -2.440 23.240 -50.491 1.00 0.00 TIP3 H +ATOM 59637 OH2 TIP3 11791 -5.385 20.266 65.288 1.00 0.00 TIP3 O +ATOM 59638 H1 TIP3 11791 -4.654 19.737 65.669 1.00 0.00 TIP3 H +ATOM 59639 H2 TIP3 11791 -6.040 19.631 65.002 1.00 0.00 TIP3 H +ATOM 59640 OH2 TIP3 11792 -5.685 21.827 -62.324 1.00 0.00 TIP3 O +ATOM 59641 H1 TIP3 11792 -5.436 20.877 -62.219 1.00 0.00 TIP3 H +ATOM 59642 H2 TIP3 11792 -4.885 22.179 -62.739 1.00 0.00 TIP3 H +ATOM 59643 OH2 TIP3 11793 -5.051 22.347 -56.854 1.00 0.00 TIP3 O +ATOM 59644 H1 TIP3 11793 -4.087 22.563 -56.867 1.00 0.00 TIP3 H +ATOM 59645 H2 TIP3 11793 -5.231 22.485 -55.912 1.00 0.00 TIP3 H +ATOM 59646 OH2 TIP3 11794 -4.992 23.059 -54.090 1.00 0.00 TIP3 O +ATOM 59647 H1 TIP3 11794 -5.884 23.342 -53.796 1.00 0.00 TIP3 H +ATOM 59648 H2 TIP3 11794 -4.558 23.919 -54.309 1.00 0.00 TIP3 H +ATOM 59649 OH2 TIP3 11795 -20.668 21.531 -50.676 1.00 0.00 TIP3 O +ATOM 59650 H1 TIP3 11795 -19.761 21.331 -50.369 1.00 0.00 TIP3 H +ATOM 59651 H2 TIP3 11795 -21.161 20.748 -50.358 1.00 0.00 TIP3 H +ATOM 59652 OH2 TIP3 11796 -2.925 17.203 -48.887 1.00 0.00 TIP3 O +ATOM 59653 H1 TIP3 11796 -2.625 16.522 -49.499 1.00 0.00 TIP3 H +ATOM 59654 H2 TIP3 11796 -2.803 18.028 -49.408 1.00 0.00 TIP3 H +ATOM 59655 OH2 TIP3 11797 -5.034 19.104 -62.303 1.00 0.00 TIP3 O +ATOM 59656 H1 TIP3 11797 -4.783 18.691 -61.446 1.00 0.00 TIP3 H +ATOM 59657 H2 TIP3 11797 -5.629 18.435 -62.704 1.00 0.00 TIP3 H +ATOM 59658 OH2 TIP3 11798 -19.555 19.901 -57.675 1.00 0.00 TIP3 O +ATOM 59659 H1 TIP3 11798 -19.090 19.066 -57.458 1.00 0.00 TIP3 H +ATOM 59660 H2 TIP3 11798 -18.965 20.581 -57.320 1.00 0.00 TIP3 H +ATOM 59661 OH2 TIP3 11799 -21.252 22.827 -56.714 1.00 0.00 TIP3 O +ATOM 59662 H1 TIP3 11799 -20.647 22.655 -57.452 1.00 0.00 TIP3 H +ATOM 59663 H2 TIP3 11799 -20.903 23.666 -56.376 1.00 0.00 TIP3 H +ATOM 59664 OH2 TIP3 11800 -3.185 19.239 -50.448 1.00 0.00 TIP3 O +ATOM 59665 H1 TIP3 11800 -4.110 19.559 -50.455 1.00 0.00 TIP3 H +ATOM 59666 H2 TIP3 11800 -3.240 18.695 -51.248 1.00 0.00 TIP3 H +ATOM 59667 OH2 TIP3 11801 -3.184 19.126 -65.771 1.00 0.00 TIP3 O +ATOM 59668 H1 TIP3 11801 -2.700 18.449 -66.270 1.00 0.00 TIP3 H +ATOM 59669 H2 TIP3 11801 -2.468 19.766 -65.615 1.00 0.00 TIP3 H +ATOM 59670 OH2 TIP3 11802 -20.932 19.184 -62.566 1.00 0.00 TIP3 O +ATOM 59671 H1 TIP3 11802 -21.874 19.354 -62.728 1.00 0.00 TIP3 H +ATOM 59672 H2 TIP3 11802 -20.515 19.616 -63.331 1.00 0.00 TIP3 H +ATOM 59673 OH2 TIP3 11803 -6.168 34.099 -60.613 1.00 0.00 TIP3 O +ATOM 59674 H1 TIP3 11803 -5.502 33.819 -61.277 1.00 0.00 TIP3 H +ATOM 59675 H2 TIP3 11803 -5.637 34.656 -60.028 1.00 0.00 TIP3 H +ATOM 59676 OH2 TIP3 11804 -20.996 17.746 -54.347 1.00 0.00 TIP3 O +ATOM 59677 H1 TIP3 11804 -21.609 17.646 -53.600 1.00 0.00 TIP3 H +ATOM 59678 H2 TIP3 11804 -21.413 18.463 -54.864 1.00 0.00 TIP3 H +ATOM 59679 OH2 TIP3 11805 -18.676 30.992 -50.146 1.00 0.00 TIP3 O +ATOM 59680 H1 TIP3 11805 -19.510 31.201 -50.600 1.00 0.00 TIP3 H +ATOM 59681 H2 TIP3 11805 -18.955 30.898 -49.235 1.00 0.00 TIP3 H +ATOM 59682 OH2 TIP3 11806 -15.810 31.999 -53.896 1.00 0.00 TIP3 O +ATOM 59683 H1 TIP3 11806 -16.091 32.909 -54.106 1.00 0.00 TIP3 H +ATOM 59684 H2 TIP3 11806 -14.867 32.099 -54.142 1.00 0.00 TIP3 H +ATOM 59685 OH2 TIP3 11807 -11.490 33.470 -50.979 1.00 0.00 TIP3 O +ATOM 59686 H1 TIP3 11807 -11.392 33.090 -50.072 1.00 0.00 TIP3 H +ATOM 59687 H2 TIP3 11807 -10.576 33.757 -51.169 1.00 0.00 TIP3 H +ATOM 59688 OH2 TIP3 11808 -9.171 34.788 -51.715 1.00 0.00 TIP3 O +ATOM 59689 H1 TIP3 11808 -8.447 34.175 -51.877 1.00 0.00 TIP3 H +ATOM 59690 H2 TIP3 11808 -8.867 35.158 -50.857 1.00 0.00 TIP3 H +ATOM 59691 OH2 TIP3 11809 -4.179 17.267 -52.488 1.00 0.00 TIP3 O +ATOM 59692 H1 TIP3 11809 -4.962 17.654 -52.918 1.00 0.00 TIP3 H +ATOM 59693 H2 TIP3 11809 -4.016 16.485 -53.063 1.00 0.00 TIP3 H +ATOM 59694 OH2 TIP3 11810 -18.421 35.198 -53.885 1.00 0.00 TIP3 O +ATOM 59695 H1 TIP3 11810 -19.124 35.764 -54.243 1.00 0.00 TIP3 H +ATOM 59696 H2 TIP3 11810 -18.666 35.122 -52.951 1.00 0.00 TIP3 H +ATOM 59697 OH2 TIP3 11811 -15.929 34.801 -54.796 1.00 0.00 TIP3 O +ATOM 59698 H1 TIP3 11811 -16.812 35.008 -54.409 1.00 0.00 TIP3 H +ATOM 59699 H2 TIP3 11811 -15.962 35.376 -55.575 1.00 0.00 TIP3 H +ATOM 59700 OH2 TIP3 11812 -11.266 34.639 -55.660 1.00 0.00 TIP3 O +ATOM 59701 H1 TIP3 11812 -11.874 35.154 -56.234 1.00 0.00 TIP3 H +ATOM 59702 H2 TIP3 11812 -11.276 35.159 -54.815 1.00 0.00 TIP3 H +ATOM 59703 OH2 TIP3 11813 -8.975 33.573 -54.487 1.00 0.00 TIP3 O +ATOM 59704 H1 TIP3 11813 -9.853 33.886 -54.761 1.00 0.00 TIP3 H +ATOM 59705 H2 TIP3 11813 -8.433 34.385 -54.409 1.00 0.00 TIP3 H +ATOM 59706 OH2 TIP3 11814 -6.561 35.067 -54.507 1.00 0.00 TIP3 O +ATOM 59707 H1 TIP3 11814 -6.351 36.037 -54.571 1.00 0.00 TIP3 H +ATOM 59708 H2 TIP3 11814 -6.030 34.744 -55.259 1.00 0.00 TIP3 H +ATOM 59709 OH2 TIP3 11815 -18.902 33.903 -56.922 1.00 0.00 TIP3 O +ATOM 59710 H1 TIP3 11815 -19.003 33.405 -56.082 1.00 0.00 TIP3 H +ATOM 59711 H2 TIP3 11815 -18.093 33.504 -57.312 1.00 0.00 TIP3 H +ATOM 59712 OH2 TIP3 11816 -16.829 32.631 -58.215 1.00 0.00 TIP3 O +ATOM 59713 H1 TIP3 11816 -16.978 31.687 -58.059 1.00 0.00 TIP3 H +ATOM 59714 H2 TIP3 11816 -15.959 32.791 -57.806 1.00 0.00 TIP3 H +ATOM 59715 OH2 TIP3 11817 -14.199 33.142 -57.391 1.00 0.00 TIP3 O +ATOM 59716 H1 TIP3 11817 -14.057 32.232 -57.678 1.00 0.00 TIP3 H +ATOM 59717 H2 TIP3 11817 -14.204 33.046 -56.422 1.00 0.00 TIP3 H +ATOM 59718 OH2 TIP3 11818 -10.731 18.721 -58.217 1.00 0.00 TIP3 O +ATOM 59719 H1 TIP3 11818 -11.479 18.146 -57.992 1.00 0.00 TIP3 H +ATOM 59720 H2 TIP3 11818 -10.272 18.237 -58.909 1.00 0.00 TIP3 H +ATOM 59721 OH2 TIP3 11819 -5.680 16.706 -58.270 1.00 0.00 TIP3 O +ATOM 59722 H1 TIP3 11819 -5.062 17.348 -58.711 1.00 0.00 TIP3 H +ATOM 59723 H2 TIP3 11819 -6.543 17.146 -58.450 1.00 0.00 TIP3 H +ATOM 59724 OH2 TIP3 11820 -4.007 18.047 -59.944 1.00 0.00 TIP3 O +ATOM 59725 H1 TIP3 11820 -3.316 17.474 -60.364 1.00 0.00 TIP3 H +ATOM 59726 H2 TIP3 11820 -3.475 18.866 -59.807 1.00 0.00 TIP3 H +ATOM 59727 OH2 TIP3 11821 -18.403 17.327 -60.375 1.00 0.00 TIP3 O +ATOM 59728 H1 TIP3 11821 -19.193 17.197 -60.935 1.00 0.00 TIP3 H +ATOM 59729 H2 TIP3 11821 -17.968 16.459 -60.495 1.00 0.00 TIP3 H +ATOM 59730 OH2 TIP3 11822 -19.701 17.137 -64.745 1.00 0.00 TIP3 O +ATOM 59731 H1 TIP3 11822 -19.125 17.800 -65.200 1.00 0.00 TIP3 H +ATOM 59732 H2 TIP3 11822 -20.157 17.701 -64.100 1.00 0.00 TIP3 H +ATOM 59733 OH2 TIP3 11823 -13.972 17.261 -60.613 1.00 0.00 TIP3 O +ATOM 59734 H1 TIP3 11823 -13.073 17.607 -60.736 1.00 0.00 TIP3 H +ATOM 59735 H2 TIP3 11823 -13.986 17.091 -59.677 1.00 0.00 TIP3 H +ATOM 59736 OH2 TIP3 11824 -8.144 17.335 -59.049 1.00 0.00 TIP3 O +ATOM 59737 H1 TIP3 11824 -8.252 17.521 -59.996 1.00 0.00 TIP3 H +ATOM 59738 H2 TIP3 11824 -8.620 16.479 -58.976 1.00 0.00 TIP3 H +ATOM 59739 OH2 TIP3 11825 -6.968 17.324 -63.381 1.00 0.00 TIP3 O +ATOM 59740 H1 TIP3 11825 -7.736 17.917 -63.475 1.00 0.00 TIP3 H +ATOM 59741 H2 TIP3 11825 -7.386 16.482 -63.094 1.00 0.00 TIP3 H +ATOM 59742 OH2 TIP3 11826 -19.799 33.078 -63.661 1.00 0.00 TIP3 O +ATOM 59743 H1 TIP3 11826 -20.418 33.067 -64.410 1.00 0.00 TIP3 H +ATOM 59744 H2 TIP3 11826 -19.679 34.027 -63.552 1.00 0.00 TIP3 H +ATOM 59745 OH2 TIP3 11827 -17.945 18.901 66.205 1.00 0.00 TIP3 O +ATOM 59746 H1 TIP3 11827 -17.337 18.531 65.560 1.00 0.00 TIP3 H +ATOM 59747 H2 TIP3 11827 -17.314 19.475 66.677 1.00 0.00 TIP3 H +ATOM 59748 OH2 TIP3 11828 -12.829 19.356 -63.726 1.00 0.00 TIP3 O +ATOM 59749 H1 TIP3 11828 -12.543 18.708 -63.064 1.00 0.00 TIP3 H +ATOM 59750 H2 TIP3 11828 -12.647 20.202 -63.260 1.00 0.00 TIP3 H +ATOM 59751 OH2 TIP3 11829 -10.821 34.671 -65.336 1.00 0.00 TIP3 O +ATOM 59752 H1 TIP3 11829 -9.859 34.660 -65.513 1.00 0.00 TIP3 H +ATOM 59753 H2 TIP3 11829 -11.095 33.934 -65.932 1.00 0.00 TIP3 H +ATOM 59754 OH2 TIP3 11830 -4.185 33.894 -62.586 1.00 0.00 TIP3 O +ATOM 59755 H1 TIP3 11830 -4.381 33.092 -63.131 1.00 0.00 TIP3 H +ATOM 59756 H2 TIP3 11830 -4.244 34.608 -63.248 1.00 0.00 TIP3 H +ATOM 59757 OH2 TIP3 11831 -18.522 17.888 -51.016 1.00 0.00 TIP3 O +ATOM 59758 H1 TIP3 11831 -18.976 17.131 -50.609 1.00 0.00 TIP3 H +ATOM 59759 H2 TIP3 11831 -17.645 17.832 -50.576 1.00 0.00 TIP3 H +ATOM 59760 OH2 TIP3 11832 -16.577 17.381 -49.203 1.00 0.00 TIP3 O +ATOM 59761 H1 TIP3 11832 -15.713 17.055 -49.540 1.00 0.00 TIP3 H +ATOM 59762 H2 TIP3 11832 -16.952 16.528 -48.954 1.00 0.00 TIP3 H +ATOM 59763 OH2 TIP3 11833 -18.001 34.272 66.054 1.00 0.00 TIP3 O +ATOM 59764 H1 TIP3 11833 -18.268 34.390 66.972 1.00 0.00 TIP3 H +ATOM 59765 H2 TIP3 11833 -17.182 33.772 66.120 1.00 0.00 TIP3 H +ATOM 59766 OH2 TIP3 11834 -8.159 16.560 -49.160 1.00 0.00 TIP3 O +ATOM 59767 H1 TIP3 11834 -8.092 16.140 -48.275 1.00 0.00 TIP3 H +ATOM 59768 H2 TIP3 11834 -7.219 16.577 -49.438 1.00 0.00 TIP3 H +ATOM 59769 OH2 TIP3 11835 -4.924 32.646 -50.564 1.00 0.00 TIP3 O +ATOM 59770 H1 TIP3 11835 -5.722 32.519 -51.123 1.00 0.00 TIP3 H +ATOM 59771 H2 TIP3 11835 -5.047 33.587 -50.325 1.00 0.00 TIP3 H +ATOM 59772 OH2 TIP3 11836 9.445 26.492 -60.630 1.00 0.00 TIP3 O +ATOM 59773 H1 TIP3 11836 9.240 27.457 -60.551 1.00 0.00 TIP3 H +ATOM 59774 H2 TIP3 11836 8.666 26.234 -61.158 1.00 0.00 TIP3 H +ATOM 59775 OH2 TIP3 11837 8.507 25.647 -57.118 1.00 0.00 TIP3 O +ATOM 59776 H1 TIP3 11837 8.356 25.140 -56.306 1.00 0.00 TIP3 H +ATOM 59777 H2 TIP3 11837 7.888 25.243 -57.752 1.00 0.00 TIP3 H +ATOM 59778 OH2 TIP3 11838 0.708 25.444 -55.509 1.00 0.00 TIP3 O +ATOM 59779 H1 TIP3 11838 0.800 24.742 -54.834 1.00 0.00 TIP3 H +ATOM 59780 H2 TIP3 11838 1.468 26.003 -55.280 1.00 0.00 TIP3 H +ATOM 59781 OH2 TIP3 11839 12.044 28.876 -58.542 1.00 0.00 TIP3 O +ATOM 59782 H1 TIP3 11839 11.697 28.184 -57.967 1.00 0.00 TIP3 H +ATOM 59783 H2 TIP3 11839 12.106 29.594 -57.887 1.00 0.00 TIP3 H +ATOM 59784 OH2 TIP3 11840 1.642 29.913 -57.062 1.00 0.00 TIP3 O +ATOM 59785 H1 TIP3 11840 1.349 29.018 -57.330 1.00 0.00 TIP3 H +ATOM 59786 H2 TIP3 11840 2.599 29.742 -57.011 1.00 0.00 TIP3 H +ATOM 59787 OH2 TIP3 11841 -1.731 23.417 -61.495 1.00 0.00 TIP3 O +ATOM 59788 H1 TIP3 11841 -2.153 24.290 -61.570 1.00 0.00 TIP3 H +ATOM 59789 H2 TIP3 11841 -2.280 22.886 -62.086 1.00 0.00 TIP3 H +ATOM 59790 OH2 TIP3 11842 -0.967 25.675 -59.318 1.00 0.00 TIP3 O +ATOM 59791 H1 TIP3 11842 -0.682 24.830 -58.914 1.00 0.00 TIP3 H +ATOM 59792 H2 TIP3 11842 -0.335 25.794 -60.039 1.00 0.00 TIP3 H +ATOM 59793 OH2 TIP3 11843 9.155 33.852 -58.535 1.00 0.00 TIP3 O +ATOM 59794 H1 TIP3 11843 9.834 33.193 -58.833 1.00 0.00 TIP3 H +ATOM 59795 H2 TIP3 11843 8.927 33.479 -57.681 1.00 0.00 TIP3 H +ATOM 59796 OH2 TIP3 11844 6.729 28.128 -56.487 1.00 0.00 TIP3 O +ATOM 59797 H1 TIP3 11844 7.038 27.559 -57.210 1.00 0.00 TIP3 H +ATOM 59798 H2 TIP3 11844 7.584 28.328 -56.061 1.00 0.00 TIP3 H +ATOM 59799 OH2 TIP3 11845 15.315 19.825 -55.876 1.00 0.00 TIP3 O +ATOM 59800 H1 TIP3 11845 15.521 20.399 -55.107 1.00 0.00 TIP3 H +ATOM 59801 H2 TIP3 11845 15.955 20.194 -56.505 1.00 0.00 TIP3 H +ATOM 59802 OH2 TIP3 11846 9.959 22.627 -56.234 1.00 0.00 TIP3 O +ATOM 59803 H1 TIP3 11846 10.112 21.666 -56.211 1.00 0.00 TIP3 H +ATOM 59804 H2 TIP3 11846 9.691 22.756 -57.161 1.00 0.00 TIP3 H +ATOM 59805 OH2 TIP3 11847 3.004 20.725 -59.068 1.00 0.00 TIP3 O +ATOM 59806 H1 TIP3 11847 3.155 21.525 -59.605 1.00 0.00 TIP3 H +ATOM 59807 H2 TIP3 11847 2.652 20.120 -59.762 1.00 0.00 TIP3 H +ATOM 59808 OH2 TIP3 11848 10.685 20.572 -60.722 1.00 0.00 TIP3 O +ATOM 59809 H1 TIP3 11848 11.343 20.241 -60.072 1.00 0.00 TIP3 H +ATOM 59810 H2 TIP3 11848 11.212 21.095 -61.348 1.00 0.00 TIP3 H +ATOM 59811 OH2 TIP3 11849 -0.370 23.163 -58.326 1.00 0.00 TIP3 O +ATOM 59812 H1 TIP3 11849 0.287 22.624 -57.849 1.00 0.00 TIP3 H +ATOM 59813 H2 TIP3 11849 -0.239 22.823 -59.225 1.00 0.00 TIP3 H +ATOM 59814 OH2 TIP3 11850 4.772 24.699 -58.974 1.00 0.00 TIP3 O +ATOM 59815 H1 TIP3 11850 5.476 24.127 -58.623 1.00 0.00 TIP3 H +ATOM 59816 H2 TIP3 11850 4.295 24.056 -59.536 1.00 0.00 TIP3 H +ATOM 59817 OH2 TIP3 11851 15.780 21.214 -53.584 1.00 0.00 TIP3 O +ATOM 59818 H1 TIP3 11851 15.184 21.984 -53.726 1.00 0.00 TIP3 H +ATOM 59819 H2 TIP3 11851 15.762 21.170 -52.616 1.00 0.00 TIP3 H +ATOM 59820 OH2 TIP3 11852 1.974 19.633 -55.004 1.00 0.00 TIP3 O +ATOM 59821 H1 TIP3 11852 1.677 20.193 -55.759 1.00 0.00 TIP3 H +ATOM 59822 H2 TIP3 11852 1.291 19.857 -54.329 1.00 0.00 TIP3 H +ATOM 59823 OH2 TIP3 11853 9.245 29.079 -61.478 1.00 0.00 TIP3 O +ATOM 59824 H1 TIP3 11853 8.959 28.869 -62.381 1.00 0.00 TIP3 H +ATOM 59825 H2 TIP3 11853 8.931 30.011 -61.384 1.00 0.00 TIP3 H +ATOM 59826 OH2 TIP3 11854 4.434 27.265 -54.808 1.00 0.00 TIP3 O +ATOM 59827 H1 TIP3 11854 3.753 27.915 -54.538 1.00 0.00 TIP3 H +ATOM 59828 H2 TIP3 11854 5.150 27.854 -55.104 1.00 0.00 TIP3 H +ATOM 59829 OH2 TIP3 11855 12.566 20.293 -58.636 1.00 0.00 TIP3 O +ATOM 59830 H1 TIP3 11855 12.376 19.439 -58.209 1.00 0.00 TIP3 H +ATOM 59831 H2 TIP3 11855 13.307 20.574 -58.068 1.00 0.00 TIP3 H +ATOM 59832 OH2 TIP3 11856 1.545 21.450 -56.961 1.00 0.00 TIP3 O +ATOM 59833 H1 TIP3 11856 2.157 22.163 -56.675 1.00 0.00 TIP3 H +ATOM 59834 H2 TIP3 11856 2.030 21.083 -57.745 1.00 0.00 TIP3 H +ATOM 59835 OH2 TIP3 11857 2.928 29.306 -53.944 1.00 0.00 TIP3 O +ATOM 59836 H1 TIP3 11857 2.835 30.194 -54.328 1.00 0.00 TIP3 H +ATOM 59837 H2 TIP3 11857 2.030 29.185 -53.543 1.00 0.00 TIP3 H +ATOM 59838 OH2 TIP3 11858 -1.014 28.833 -63.161 1.00 0.00 TIP3 O +ATOM 59839 H1 TIP3 11858 -1.261 29.206 -64.027 1.00 0.00 TIP3 H +ATOM 59840 H2 TIP3 11858 -0.979 29.635 -62.606 1.00 0.00 TIP3 H +ATOM 59841 OH2 TIP3 11859 12.556 30.551 -56.458 1.00 0.00 TIP3 O +ATOM 59842 H1 TIP3 11859 11.604 30.705 -56.260 1.00 0.00 TIP3 H +ATOM 59843 H2 TIP3 11859 12.852 31.469 -56.619 1.00 0.00 TIP3 H +ATOM 59844 OH2 TIP3 11860 12.845 18.797 -55.153 1.00 0.00 TIP3 O +ATOM 59845 H1 TIP3 11860 12.241 19.541 -55.049 1.00 0.00 TIP3 H +ATOM 59846 H2 TIP3 11860 13.662 19.235 -55.494 1.00 0.00 TIP3 H +ATOM 59847 OH2 TIP3 11861 5.861 16.960 -57.508 1.00 0.00 TIP3 O +ATOM 59848 H1 TIP3 11861 5.650 16.019 -57.686 1.00 0.00 TIP3 H +ATOM 59849 H2 TIP3 11861 4.961 17.279 -57.254 1.00 0.00 TIP3 H +ATOM 59850 OH2 TIP3 11862 10.861 32.333 -59.828 1.00 0.00 TIP3 O +ATOM 59851 H1 TIP3 11862 11.271 31.636 -60.365 1.00 0.00 TIP3 H +ATOM 59852 H2 TIP3 11862 11.344 33.122 -60.167 1.00 0.00 TIP3 H +ATOM 59853 OH2 TIP3 11863 12.085 30.255 -61.271 1.00 0.00 TIP3 O +ATOM 59854 H1 TIP3 11863 11.786 29.613 -61.940 1.00 0.00 TIP3 H +ATOM 59855 H2 TIP3 11863 12.095 29.818 -60.414 1.00 0.00 TIP3 H +ATOM 59856 OH2 TIP3 11864 13.693 28.885 -52.807 1.00 0.00 TIP3 O +ATOM 59857 H1 TIP3 11864 13.836 28.209 -53.508 1.00 0.00 TIP3 H +ATOM 59858 H2 TIP3 11864 13.896 29.708 -53.295 1.00 0.00 TIP3 H +ATOM 59859 OH2 TIP3 11865 8.172 25.722 -63.067 1.00 0.00 TIP3 O +ATOM 59860 H1 TIP3 11865 7.456 26.308 -63.350 1.00 0.00 TIP3 H +ATOM 59861 H2 TIP3 11865 8.898 25.818 -63.709 1.00 0.00 TIP3 H +ATOM 59862 OH2 TIP3 11866 8.299 24.341 -66.065 1.00 0.00 TIP3 O +ATOM 59863 H1 TIP3 11866 8.914 24.268 -65.307 1.00 0.00 TIP3 H +ATOM 59864 H2 TIP3 11866 8.505 23.524 -66.561 1.00 0.00 TIP3 H +ATOM 59865 OH2 TIP3 11867 15.569 25.195 -54.795 1.00 0.00 TIP3 O +ATOM 59866 H1 TIP3 11867 14.923 25.930 -54.781 1.00 0.00 TIP3 H +ATOM 59867 H2 TIP3 11867 16.096 25.430 -55.581 1.00 0.00 TIP3 H +ATOM 59868 OH2 TIP3 11868 11.613 25.706 -62.248 1.00 0.00 TIP3 O +ATOM 59869 H1 TIP3 11868 10.763 25.882 -61.767 1.00 0.00 TIP3 H +ATOM 59870 H2 TIP3 11868 12.180 25.151 -61.681 1.00 0.00 TIP3 H +ATOM 59871 OH2 TIP3 11869 11.601 24.146 -53.016 1.00 0.00 TIP3 O +ATOM 59872 H1 TIP3 11869 11.545 24.941 -52.461 1.00 0.00 TIP3 H +ATOM 59873 H2 TIP3 11869 10.922 24.382 -53.678 1.00 0.00 TIP3 H +ATOM 59874 OH2 TIP3 11870 3.225 26.610 -60.212 1.00 0.00 TIP3 O +ATOM 59875 H1 TIP3 11870 2.930 26.235 -61.075 1.00 0.00 TIP3 H +ATOM 59876 H2 TIP3 11870 3.835 25.921 -59.871 1.00 0.00 TIP3 H +ATOM 59877 OH2 TIP3 11871 4.536 29.966 -57.521 1.00 0.00 TIP3 O +ATOM 59878 H1 TIP3 11871 4.550 29.490 -58.360 1.00 0.00 TIP3 H +ATOM 59879 H2 TIP3 11871 5.340 29.631 -57.081 1.00 0.00 TIP3 H +ATOM 59880 OH2 TIP3 11872 3.544 25.358 -56.522 1.00 0.00 TIP3 O +ATOM 59881 H1 TIP3 11872 4.064 25.429 -57.347 1.00 0.00 TIP3 H +ATOM 59882 H2 TIP3 11872 3.968 26.029 -55.941 1.00 0.00 TIP3 H +ATOM 59883 OH2 TIP3 11873 10.012 30.969 -55.817 1.00 0.00 TIP3 O +ATOM 59884 H1 TIP3 11873 9.684 31.605 -55.172 1.00 0.00 TIP3 H +ATOM 59885 H2 TIP3 11873 9.754 30.103 -55.433 1.00 0.00 TIP3 H +ATOM 59886 OH2 TIP3 11874 4.563 29.868 -51.893 1.00 0.00 TIP3 O +ATOM 59887 H1 TIP3 11874 3.986 30.453 -51.367 1.00 0.00 TIP3 H +ATOM 59888 H2 TIP3 11874 3.918 29.558 -52.579 1.00 0.00 TIP3 H +ATOM 59889 OH2 TIP3 11875 10.445 25.212 -64.514 1.00 0.00 TIP3 O +ATOM 59890 H1 TIP3 11875 11.021 25.280 -63.711 1.00 0.00 TIP3 H +ATOM 59891 H2 TIP3 11875 10.992 25.666 -65.196 1.00 0.00 TIP3 H +ATOM 59892 OH2 TIP3 11876 1.490 25.963 -52.749 1.00 0.00 TIP3 O +ATOM 59893 H1 TIP3 11876 1.558 26.608 -52.024 1.00 0.00 TIP3 H +ATOM 59894 H2 TIP3 11876 0.532 26.003 -52.883 1.00 0.00 TIP3 H +ATOM 59895 OH2 TIP3 11877 8.251 31.837 -60.919 1.00 0.00 TIP3 O +ATOM 59896 H1 TIP3 11877 8.654 32.196 -60.123 1.00 0.00 TIP3 H +ATOM 59897 H2 TIP3 11877 7.682 32.564 -61.194 1.00 0.00 TIP3 H +ATOM 59898 OH2 TIP3 11878 2.829 31.808 -51.087 1.00 0.00 TIP3 O +ATOM 59899 H1 TIP3 11878 2.697 31.750 -52.064 1.00 0.00 TIP3 H +ATOM 59900 H2 TIP3 11878 1.892 31.659 -50.816 1.00 0.00 TIP3 H +ATOM 59901 OH2 TIP3 11879 13.790 16.752 -64.582 1.00 0.00 TIP3 O +ATOM 59902 H1 TIP3 11879 12.906 16.889 -64.166 1.00 0.00 TIP3 H +ATOM 59903 H2 TIP3 11879 13.877 17.644 -64.928 1.00 0.00 TIP3 H +ATOM 59904 OH2 TIP3 11880 2.204 25.610 -62.613 1.00 0.00 TIP3 O +ATOM 59905 H1 TIP3 11880 1.867 26.404 -63.073 1.00 0.00 TIP3 H +ATOM 59906 H2 TIP3 11880 1.568 24.936 -62.869 1.00 0.00 TIP3 H +ATOM 59907 OH2 TIP3 11881 15.610 31.136 66.643 1.00 0.00 TIP3 O +ATOM 59908 H1 TIP3 11881 15.381 31.944 66.130 1.00 0.00 TIP3 H +ATOM 59909 H2 TIP3 11881 16.304 30.831 66.044 1.00 0.00 TIP3 H +ATOM 59910 OH2 TIP3 11882 -1.721 28.073 -53.654 1.00 0.00 TIP3 O +ATOM 59911 H1 TIP3 11882 -2.142 27.974 -54.525 1.00 0.00 TIP3 H +ATOM 59912 H2 TIP3 11882 -1.591 27.125 -53.445 1.00 0.00 TIP3 H +ATOM 59913 OH2 TIP3 11883 -1.948 30.798 -56.896 1.00 0.00 TIP3 O +ATOM 59914 H1 TIP3 11883 -0.988 30.688 -56.945 1.00 0.00 TIP3 H +ATOM 59915 H2 TIP3 11883 -2.029 31.637 -56.424 1.00 0.00 TIP3 H +ATOM 59916 OH2 TIP3 11884 16.297 31.517 -51.198 1.00 0.00 TIP3 O +ATOM 59917 H1 TIP3 11884 16.172 30.553 -51.236 1.00 0.00 TIP3 H +ATOM 59918 H2 TIP3 11884 15.414 31.770 -50.844 1.00 0.00 TIP3 H +ATOM 59919 OH2 TIP3 11885 7.244 31.042 -52.373 1.00 0.00 TIP3 O +ATOM 59920 H1 TIP3 11885 7.344 31.865 -51.860 1.00 0.00 TIP3 H +ATOM 59921 H2 TIP3 11885 6.371 30.658 -52.159 1.00 0.00 TIP3 H +ATOM 59922 OH2 TIP3 11886 7.606 34.785 -62.598 1.00 0.00 TIP3 O +ATOM 59923 H1 TIP3 11886 7.762 34.765 -63.546 1.00 0.00 TIP3 H +ATOM 59924 H2 TIP3 11886 7.746 35.693 -62.266 1.00 0.00 TIP3 H +ATOM 59925 OH2 TIP3 11887 1.359 33.646 -60.692 1.00 0.00 TIP3 O +ATOM 59926 H1 TIP3 11887 1.473 33.229 -59.807 1.00 0.00 TIP3 H +ATOM 59927 H2 TIP3 11887 0.513 33.236 -60.965 1.00 0.00 TIP3 H +ATOM 59928 OH2 TIP3 11888 10.509 34.020 -65.574 1.00 0.00 TIP3 O +ATOM 59929 H1 TIP3 11888 11.102 33.371 -66.051 1.00 0.00 TIP3 H +ATOM 59930 H2 TIP3 11888 10.797 33.759 -64.677 1.00 0.00 TIP3 H +ATOM 59931 OH2 TIP3 11889 10.415 33.952 -62.761 1.00 0.00 TIP3 O +ATOM 59932 H1 TIP3 11889 9.482 34.042 -62.502 1.00 0.00 TIP3 H +ATOM 59933 H2 TIP3 11889 10.682 33.180 -62.230 1.00 0.00 TIP3 H +ATOM 59934 OH2 TIP3 11890 13.647 22.979 -50.927 1.00 0.00 TIP3 O +ATOM 59935 H1 TIP3 11890 12.936 23.390 -51.444 1.00 0.00 TIP3 H +ATOM 59936 H2 TIP3 11890 13.347 22.050 -50.931 1.00 0.00 TIP3 H +ATOM 59937 OH2 TIP3 11891 0.600 29.359 -52.739 1.00 0.00 TIP3 O +ATOM 59938 H1 TIP3 11891 0.806 29.022 -51.842 1.00 0.00 TIP3 H +ATOM 59939 H2 TIP3 11891 -0.282 28.985 -52.945 1.00 0.00 TIP3 H +ATOM 59940 OH2 TIP3 11892 3.313 17.891 -56.836 1.00 0.00 TIP3 O +ATOM 59941 H1 TIP3 11892 2.406 17.718 -57.176 1.00 0.00 TIP3 H +ATOM 59942 H2 TIP3 11892 3.130 18.675 -56.292 1.00 0.00 TIP3 H +ATOM 59943 OH2 TIP3 11893 7.913 17.463 -53.394 1.00 0.00 TIP3 O +ATOM 59944 H1 TIP3 11893 8.281 17.084 -52.566 1.00 0.00 TIP3 H +ATOM 59945 H2 TIP3 11893 6.934 17.415 -53.231 1.00 0.00 TIP3 H +ATOM 59946 OH2 TIP3 11894 11.001 21.415 -52.928 1.00 0.00 TIP3 O +ATOM 59947 H1 TIP3 11894 10.841 21.147 -51.977 1.00 0.00 TIP3 H +ATOM 59948 H2 TIP3 11894 11.082 22.377 -52.806 1.00 0.00 TIP3 H +ATOM 59949 OH2 TIP3 11895 11.901 26.217 65.751 1.00 0.00 TIP3 O +ATOM 59950 H1 TIP3 11895 12.069 25.985 64.829 1.00 0.00 TIP3 H +ATOM 59951 H2 TIP3 11895 12.753 26.696 65.884 1.00 0.00 TIP3 H +ATOM 59952 OH2 TIP3 11896 7.552 20.122 -66.018 1.00 0.00 TIP3 O +ATOM 59953 H1 TIP3 11896 7.218 20.115 -65.097 1.00 0.00 TIP3 H +ATOM 59954 H2 TIP3 11896 7.245 19.237 -66.239 1.00 0.00 TIP3 H +ATOM 59955 OH2 TIP3 11897 3.388 22.859 -55.507 1.00 0.00 TIP3 O +ATOM 59956 H1 TIP3 11897 2.640 22.859 -54.883 1.00 0.00 TIP3 H +ATOM 59957 H2 TIP3 11897 3.339 23.761 -55.893 1.00 0.00 TIP3 H +ATOM 59958 OH2 TIP3 11898 3.336 22.893 -60.690 1.00 0.00 TIP3 O +ATOM 59959 H1 TIP3 11898 2.378 22.732 -60.819 1.00 0.00 TIP3 H +ATOM 59960 H2 TIP3 11898 3.673 22.633 -61.577 1.00 0.00 TIP3 H +ATOM 59961 OH2 TIP3 11899 9.047 23.531 -61.854 1.00 0.00 TIP3 O +ATOM 59962 H1 TIP3 11899 8.475 24.231 -62.254 1.00 0.00 TIP3 H +ATOM 59963 H2 TIP3 11899 9.535 23.233 -62.644 1.00 0.00 TIP3 H +ATOM 59964 OH2 TIP3 11900 7.930 23.615 -50.555 1.00 0.00 TIP3 O +ATOM 59965 H1 TIP3 11900 7.387 22.900 -50.151 1.00 0.00 TIP3 H +ATOM 59966 H2 TIP3 11900 8.715 23.613 -49.982 1.00 0.00 TIP3 H +ATOM 59967 OH2 TIP3 11901 9.616 22.993 -58.998 1.00 0.00 TIP3 O +ATOM 59968 H1 TIP3 11901 9.278 23.536 -59.732 1.00 0.00 TIP3 H +ATOM 59969 H2 TIP3 11901 9.555 22.101 -59.382 1.00 0.00 TIP3 H +ATOM 59970 OH2 TIP3 11902 0.931 23.035 -53.928 1.00 0.00 TIP3 O +ATOM 59971 H1 TIP3 11902 1.125 23.466 -53.074 1.00 0.00 TIP3 H +ATOM 59972 H2 TIP3 11902 0.548 22.191 -53.646 1.00 0.00 TIP3 H +ATOM 59973 OH2 TIP3 11903 4.392 20.457 65.134 1.00 0.00 TIP3 O +ATOM 59974 H1 TIP3 11903 3.953 20.063 65.929 1.00 0.00 TIP3 H +ATOM 59975 H2 TIP3 11903 3.652 20.944 64.756 1.00 0.00 TIP3 H +ATOM 59976 OH2 TIP3 11904 -2.345 20.148 -59.845 1.00 0.00 TIP3 O +ATOM 59977 H1 TIP3 11904 -1.647 20.107 -59.159 1.00 0.00 TIP3 H +ATOM 59978 H2 TIP3 11904 -1.908 19.810 -60.647 1.00 0.00 TIP3 H +ATOM 59979 OH2 TIP3 11905 -1.153 20.870 -64.477 1.00 0.00 TIP3 O +ATOM 59980 H1 TIP3 11905 -0.616 21.472 -65.042 1.00 0.00 TIP3 H +ATOM 59981 H2 TIP3 11905 -1.814 21.532 -64.192 1.00 0.00 TIP3 H +ATOM 59982 OH2 TIP3 11906 9.066 24.513 -54.495 1.00 0.00 TIP3 O +ATOM 59983 H1 TIP3 11906 9.451 23.843 -55.102 1.00 0.00 TIP3 H +ATOM 59984 H2 TIP3 11906 8.605 23.962 -53.833 1.00 0.00 TIP3 H +ATOM 59985 OH2 TIP3 11907 5.936 20.546 -59.654 1.00 0.00 TIP3 O +ATOM 59986 H1 TIP3 11907 4.984 20.473 -59.437 1.00 0.00 TIP3 H +ATOM 59987 H2 TIP3 11907 6.354 20.335 -58.816 1.00 0.00 TIP3 H +ATOM 59988 OH2 TIP3 11908 0.686 22.042 -60.801 1.00 0.00 TIP3 O +ATOM 59989 H1 TIP3 11908 -0.175 22.227 -61.234 1.00 0.00 TIP3 H +ATOM 59990 H2 TIP3 11908 0.975 21.200 -61.211 1.00 0.00 TIP3 H +ATOM 59991 OH2 TIP3 11909 4.324 22.144 -63.101 1.00 0.00 TIP3 O +ATOM 59992 H1 TIP3 11909 5.288 22.221 -63.013 1.00 0.00 TIP3 H +ATOM 59993 H2 TIP3 11909 4.053 22.709 -63.853 1.00 0.00 TIP3 H +ATOM 59994 OH2 TIP3 11910 10.339 19.912 -56.538 1.00 0.00 TIP3 O +ATOM 59995 H1 TIP3 11910 9.703 20.000 -55.786 1.00 0.00 TIP3 H +ATOM 59996 H2 TIP3 11910 9.813 19.584 -57.293 1.00 0.00 TIP3 H +ATOM 59997 OH2 TIP3 11911 3.135 23.368 -65.320 1.00 0.00 TIP3 O +ATOM 59998 H1 TIP3 11911 2.520 22.976 -65.972 1.00 0.00 TIP3 H +ATOM 59999 H2 TIP3 11911 3.836 23.521 -65.966 1.00 0.00 TIP3 H +ATOM 60000 OH2 TIP3 11912 13.493 35.364 -50.103 1.00 0.00 TIP3 O +ATOM 60001 H1 TIP3 11912 13.744 35.767 -50.939 1.00 0.00 TIP3 H +ATOM 60002 H2 TIP3 11912 14.195 35.709 -49.522 1.00 0.00 TIP3 H +ATOM 60003 OH2 TIP3 11913 1.174 27.823 -50.509 1.00 0.00 TIP3 O +ATOM 60004 H1 TIP3 11913 1.908 28.039 -49.910 1.00 0.00 TIP3 H +ATOM 60005 H2 TIP3 11913 0.405 27.874 -49.904 1.00 0.00 TIP3 H +ATOM 60006 OH2 TIP3 11914 7.114 23.306 -57.769 1.00 0.00 TIP3 O +ATOM 60007 H1 TIP3 11914 7.738 22.805 -58.309 1.00 0.00 TIP3 H +ATOM 60008 H2 TIP3 11914 6.968 22.738 -56.997 1.00 0.00 TIP3 H +ATOM 60009 OH2 TIP3 11915 2.145 19.422 -61.345 1.00 0.00 TIP3 O +ATOM 60010 H1 TIP3 11915 1.881 18.482 -61.407 1.00 0.00 TIP3 H +ATOM 60011 H2 TIP3 11915 2.933 19.296 -61.893 1.00 0.00 TIP3 H +ATOM 60012 OH2 TIP3 11916 5.800 21.550 -55.389 1.00 0.00 TIP3 O +ATOM 60013 H1 TIP3 11916 4.997 22.108 -55.337 1.00 0.00 TIP3 H +ATOM 60014 H2 TIP3 11916 6.340 21.953 -54.682 1.00 0.00 TIP3 H +ATOM 60015 OH2 TIP3 11917 6.349 27.782 -63.642 1.00 0.00 TIP3 O +ATOM 60016 H1 TIP3 11917 5.495 27.316 -63.811 1.00 0.00 TIP3 H +ATOM 60017 H2 TIP3 11917 6.181 28.012 -62.700 1.00 0.00 TIP3 H +ATOM 60018 OH2 TIP3 11918 13.623 27.023 -54.889 1.00 0.00 TIP3 O +ATOM 60019 H1 TIP3 11918 14.157 27.557 -55.513 1.00 0.00 TIP3 H +ATOM 60020 H2 TIP3 11918 12.742 27.065 -55.298 1.00 0.00 TIP3 H +ATOM 60021 OH2 TIP3 11919 10.177 20.581 -65.347 1.00 0.00 TIP3 O +ATOM 60022 H1 TIP3 11919 9.267 20.749 -65.660 1.00 0.00 TIP3 H +ATOM 60023 H2 TIP3 11919 10.510 21.466 -65.147 1.00 0.00 TIP3 H +ATOM 60024 OH2 TIP3 11920 7.808 28.125 -52.482 1.00 0.00 TIP3 O +ATOM 60025 H1 TIP3 11920 7.582 27.633 -51.681 1.00 0.00 TIP3 H +ATOM 60026 H2 TIP3 11920 7.588 29.025 -52.245 1.00 0.00 TIP3 H +ATOM 60027 OH2 TIP3 11921 10.996 22.600 -63.770 1.00 0.00 TIP3 O +ATOM 60028 H1 TIP3 11921 11.910 22.402 -63.519 1.00 0.00 TIP3 H +ATOM 60029 H2 TIP3 11921 11.055 23.365 -64.358 1.00 0.00 TIP3 H +ATOM 60030 OH2 TIP3 11922 1.510 27.229 -57.874 1.00 0.00 TIP3 O +ATOM 60031 H1 TIP3 11922 2.145 27.118 -58.607 1.00 0.00 TIP3 H +ATOM 60032 H2 TIP3 11922 1.567 26.381 -57.399 1.00 0.00 TIP3 H +ATOM 60033 OH2 TIP3 11923 8.483 29.237 -64.531 1.00 0.00 TIP3 O +ATOM 60034 H1 TIP3 11923 8.179 30.130 -64.240 1.00 0.00 TIP3 H +ATOM 60035 H2 TIP3 11923 7.747 28.688 -64.173 1.00 0.00 TIP3 H +ATOM 60036 OH2 TIP3 11924 -1.498 25.598 -52.618 1.00 0.00 TIP3 O +ATOM 60037 H1 TIP3 11924 -1.368 25.147 -51.759 1.00 0.00 TIP3 H +ATOM 60038 H2 TIP3 11924 -2.135 25.017 -53.074 1.00 0.00 TIP3 H +ATOM 60039 OH2 TIP3 11925 5.336 25.090 -50.503 1.00 0.00 TIP3 O +ATOM 60040 H1 TIP3 11925 5.218 24.765 -51.406 1.00 0.00 TIP3 H +ATOM 60041 H2 TIP3 11925 6.274 24.908 -50.332 1.00 0.00 TIP3 H +ATOM 60042 OH2 TIP3 11926 10.210 30.476 -52.455 1.00 0.00 TIP3 O +ATOM 60043 H1 TIP3 11926 9.302 30.677 -52.724 1.00 0.00 TIP3 H +ATOM 60044 H2 TIP3 11926 10.179 30.804 -51.538 1.00 0.00 TIP3 H +ATOM 60045 OH2 TIP3 11927 15.316 23.130 -63.711 1.00 0.00 TIP3 O +ATOM 60046 H1 TIP3 11927 14.779 22.888 -64.483 1.00 0.00 TIP3 H +ATOM 60047 H2 TIP3 11927 15.742 23.947 -64.079 1.00 0.00 TIP3 H +ATOM 60048 OH2 TIP3 11928 15.859 28.547 -51.305 1.00 0.00 TIP3 O +ATOM 60049 H1 TIP3 11928 14.957 28.749 -51.659 1.00 0.00 TIP3 H +ATOM 60050 H2 TIP3 11928 16.382 28.477 -52.134 1.00 0.00 TIP3 H +ATOM 60051 OH2 TIP3 11929 14.052 31.503 -63.578 1.00 0.00 TIP3 O +ATOM 60052 H1 TIP3 11929 13.736 30.621 -63.414 1.00 0.00 TIP3 H +ATOM 60053 H2 TIP3 11929 14.493 31.393 -64.460 1.00 0.00 TIP3 H +ATOM 60054 OH2 TIP3 11930 11.356 26.363 -56.729 1.00 0.00 TIP3 O +ATOM 60055 H1 TIP3 11930 10.411 26.129 -56.662 1.00 0.00 TIP3 H +ATOM 60056 H2 TIP3 11930 11.773 25.510 -56.939 1.00 0.00 TIP3 H +ATOM 60057 OH2 TIP3 11931 3.851 30.660 -60.439 1.00 0.00 TIP3 O +ATOM 60058 H1 TIP3 11931 4.370 31.456 -60.629 1.00 0.00 TIP3 H +ATOM 60059 H2 TIP3 11931 2.995 30.891 -60.824 1.00 0.00 TIP3 H +ATOM 60060 OH2 TIP3 11932 -0.342 25.585 -66.027 1.00 0.00 TIP3 O +ATOM 60061 H1 TIP3 11932 0.244 26.125 -65.478 1.00 0.00 TIP3 H +ATOM 60062 H2 TIP3 11932 -1.207 25.747 -65.602 1.00 0.00 TIP3 H +ATOM 60063 OH2 TIP3 11933 5.260 28.351 -61.022 1.00 0.00 TIP3 O +ATOM 60064 H1 TIP3 11933 4.918 29.253 -60.854 1.00 0.00 TIP3 H +ATOM 60065 H2 TIP3 11933 4.612 27.817 -60.515 1.00 0.00 TIP3 H +ATOM 60066 OH2 TIP3 11934 5.713 32.546 -54.447 1.00 0.00 TIP3 O +ATOM 60067 H1 TIP3 11934 6.209 33.287 -54.843 1.00 0.00 TIP3 H +ATOM 60068 H2 TIP3 11934 6.418 32.125 -53.930 1.00 0.00 TIP3 H +ATOM 60069 OH2 TIP3 11935 3.985 33.350 -61.487 1.00 0.00 TIP3 O +ATOM 60070 H1 TIP3 11935 3.027 33.428 -61.273 1.00 0.00 TIP3 H +ATOM 60071 H2 TIP3 11935 4.350 34.130 -61.043 1.00 0.00 TIP3 H +ATOM 60072 OH2 TIP3 11936 9.195 28.476 -55.001 1.00 0.00 TIP3 O +ATOM 60073 H1 TIP3 11936 8.925 28.373 -54.064 1.00 0.00 TIP3 H +ATOM 60074 H2 TIP3 11936 9.871 27.788 -55.061 1.00 0.00 TIP3 H +ATOM 60075 OH2 TIP3 11937 11.486 29.355 -65.891 1.00 0.00 TIP3 O +ATOM 60076 H1 TIP3 11937 11.887 29.149 -65.028 1.00 0.00 TIP3 H +ATOM 60077 H2 TIP3 11937 10.572 29.485 -65.628 1.00 0.00 TIP3 H +ATOM 60078 OH2 TIP3 11938 12.093 33.074 -52.467 1.00 0.00 TIP3 O +ATOM 60079 H1 TIP3 11938 11.375 32.589 -52.911 1.00 0.00 TIP3 H +ATOM 60080 H2 TIP3 11938 12.247 33.773 -53.139 1.00 0.00 TIP3 H +ATOM 60081 OH2 TIP3 11939 16.079 33.967 -65.438 1.00 0.00 TIP3 O +ATOM 60082 H1 TIP3 11939 16.746 34.606 -65.741 1.00 0.00 TIP3 H +ATOM 60083 H2 TIP3 11939 15.316 34.554 -65.281 1.00 0.00 TIP3 H +ATOM 60084 OH2 TIP3 11940 0.157 20.335 -53.065 1.00 0.00 TIP3 O +ATOM 60085 H1 TIP3 11940 -0.745 20.698 -53.067 1.00 0.00 TIP3 H +ATOM 60086 H2 TIP3 11940 0.040 19.491 -52.615 1.00 0.00 TIP3 H +ATOM 60087 OH2 TIP3 11941 12.353 28.294 -63.429 1.00 0.00 TIP3 O +ATOM 60088 H1 TIP3 11941 12.170 27.364 -63.246 1.00 0.00 TIP3 H +ATOM 60089 H2 TIP3 11941 13.327 28.280 -63.481 1.00 0.00 TIP3 H +ATOM 60090 OH2 TIP3 11942 -0.268 32.103 -54.652 1.00 0.00 TIP3 O +ATOM 60091 H1 TIP3 11942 0.112 31.215 -54.652 1.00 0.00 TIP3 H +ATOM 60092 H2 TIP3 11942 0.006 32.432 -53.786 1.00 0.00 TIP3 H +ATOM 60093 OH2 TIP3 11943 5.595 30.608 64.746 1.00 0.00 TIP3 O +ATOM 60094 H1 TIP3 11943 6.135 29.916 64.327 1.00 0.00 TIP3 H +ATOM 60095 H2 TIP3 11943 5.337 30.196 65.602 1.00 0.00 TIP3 H +ATOM 60096 OH2 TIP3 11944 4.634 30.233 -64.912 1.00 0.00 TIP3 O +ATOM 60097 H1 TIP3 11944 4.724 29.630 -64.155 1.00 0.00 TIP3 H +ATOM 60098 H2 TIP3 11944 4.555 31.093 -64.454 1.00 0.00 TIP3 H +ATOM 60099 OH2 TIP3 11945 1.024 27.415 -64.393 1.00 0.00 TIP3 O +ATOM 60100 H1 TIP3 11945 0.304 27.862 -63.895 1.00 0.00 TIP3 H +ATOM 60101 H2 TIP3 11945 1.531 28.186 -64.686 1.00 0.00 TIP3 H +ATOM 60102 OH2 TIP3 11946 8.973 20.018 -54.154 1.00 0.00 TIP3 O +ATOM 60103 H1 TIP3 11946 9.547 20.343 -53.421 1.00 0.00 TIP3 H +ATOM 60104 H2 TIP3 11946 8.421 19.404 -53.638 1.00 0.00 TIP3 H +ATOM 60105 OH2 TIP3 11947 9.519 19.693 -62.951 1.00 0.00 TIP3 O +ATOM 60106 H1 TIP3 11947 9.809 20.061 -63.811 1.00 0.00 TIP3 H +ATOM 60107 H2 TIP3 11947 10.175 20.057 -62.357 1.00 0.00 TIP3 H +ATOM 60108 OH2 TIP3 11948 7.266 31.771 -64.134 1.00 0.00 TIP3 O +ATOM 60109 H1 TIP3 11948 6.507 32.336 -63.924 1.00 0.00 TIP3 H +ATOM 60110 H2 TIP3 11948 7.783 32.303 -64.766 1.00 0.00 TIP3 H +ATOM 60111 OH2 TIP3 11949 6.909 21.425 -62.155 1.00 0.00 TIP3 O +ATOM 60112 H1 TIP3 11949 7.637 22.055 -62.105 1.00 0.00 TIP3 H +ATOM 60113 H2 TIP3 11949 6.553 21.312 -61.251 1.00 0.00 TIP3 H +ATOM 60114 OH2 TIP3 11950 7.421 22.483 -53.010 1.00 0.00 TIP3 O +ATOM 60115 H1 TIP3 11950 7.464 22.997 -52.172 1.00 0.00 TIP3 H +ATOM 60116 H2 TIP3 11950 8.050 21.770 -52.860 1.00 0.00 TIP3 H +ATOM 60117 OH2 TIP3 11951 7.776 18.458 -61.206 1.00 0.00 TIP3 O +ATOM 60118 H1 TIP3 11951 7.251 19.153 -60.794 1.00 0.00 TIP3 H +ATOM 60119 H2 TIP3 11951 8.375 19.000 -61.780 1.00 0.00 TIP3 H +ATOM 60120 OH2 TIP3 11952 4.663 32.951 -64.031 1.00 0.00 TIP3 O +ATOM 60121 H1 TIP3 11952 4.827 33.843 -64.415 1.00 0.00 TIP3 H +ATOM 60122 H2 TIP3 11952 4.361 33.190 -63.128 1.00 0.00 TIP3 H +ATOM 60123 OH2 TIP3 11953 3.402 19.824 -64.727 1.00 0.00 TIP3 O +ATOM 60124 H1 TIP3 11953 3.281 20.540 -64.086 1.00 0.00 TIP3 H +ATOM 60125 H2 TIP3 11953 4.090 19.288 -64.286 1.00 0.00 TIP3 H +ATOM 60126 OH2 TIP3 11954 13.584 20.297 -52.170 1.00 0.00 TIP3 O +ATOM 60127 H1 TIP3 11954 12.677 20.668 -52.194 1.00 0.00 TIP3 H +ATOM 60128 H2 TIP3 11954 13.855 20.341 -53.094 1.00 0.00 TIP3 H +ATOM 60129 OH2 TIP3 11955 12.210 24.114 -58.146 1.00 0.00 TIP3 O +ATOM 60130 H1 TIP3 11955 11.307 23.765 -58.033 1.00 0.00 TIP3 H +ATOM 60131 H2 TIP3 11955 12.718 23.540 -57.522 1.00 0.00 TIP3 H +ATOM 60132 OH2 TIP3 11956 1.625 30.008 -65.489 1.00 0.00 TIP3 O +ATOM 60133 H1 TIP3 11956 2.281 30.652 -65.224 1.00 0.00 TIP3 H +ATOM 60134 H2 TIP3 11956 2.054 29.540 -66.234 1.00 0.00 TIP3 H +ATOM 60135 OH2 TIP3 11957 -0.233 22.835 66.287 1.00 0.00 TIP3 O +ATOM 60136 H1 TIP3 11957 -0.005 23.750 66.059 1.00 0.00 TIP3 H +ATOM 60137 H2 TIP3 11957 -0.860 22.652 65.569 1.00 0.00 TIP3 H +ATOM 60138 OH2 TIP3 11958 13.272 33.331 -56.492 1.00 0.00 TIP3 O +ATOM 60139 H1 TIP3 11958 13.180 34.043 -57.159 1.00 0.00 TIP3 H +ATOM 60140 H2 TIP3 11958 14.231 33.422 -56.301 1.00 0.00 TIP3 H +ATOM 60141 OH2 TIP3 11959 0.749 17.482 -57.619 1.00 0.00 TIP3 O +ATOM 60142 H1 TIP3 11959 0.608 17.493 -58.599 1.00 0.00 TIP3 H +ATOM 60143 H2 TIP3 11959 0.336 16.623 -57.402 1.00 0.00 TIP3 H +ATOM 60144 OH2 TIP3 11960 -0.289 31.424 -61.507 1.00 0.00 TIP3 O +ATOM 60145 H1 TIP3 11960 -1.167 31.817 -61.580 1.00 0.00 TIP3 H +ATOM 60146 H2 TIP3 11960 0.138 31.844 -62.260 1.00 0.00 TIP3 H +ATOM 60147 OH2 TIP3 11961 -1.130 34.063 -50.267 1.00 0.00 TIP3 O +ATOM 60148 H1 TIP3 11961 -0.512 33.899 -49.528 1.00 0.00 TIP3 H +ATOM 60149 H2 TIP3 11961 -1.506 33.179 -50.418 1.00 0.00 TIP3 H +ATOM 60150 OH2 TIP3 11962 3.382 33.054 -48.577 1.00 0.00 TIP3 O +ATOM 60151 H1 TIP3 11962 4.030 32.486 -48.130 1.00 0.00 TIP3 H +ATOM 60152 H2 TIP3 11962 3.223 32.671 -49.461 1.00 0.00 TIP3 H +ATOM 60153 OH2 TIP3 11963 7.505 32.550 65.634 1.00 0.00 TIP3 O +ATOM 60154 H1 TIP3 11963 6.924 31.898 65.202 1.00 0.00 TIP3 H +ATOM 60155 H2 TIP3 11963 8.301 32.126 65.276 1.00 0.00 TIP3 H +ATOM 60156 OH2 TIP3 11964 9.983 31.391 -49.828 1.00 0.00 TIP3 O +ATOM 60157 H1 TIP3 11964 9.728 30.472 -49.571 1.00 0.00 TIP3 H +ATOM 60158 H2 TIP3 11964 10.819 31.509 -49.319 1.00 0.00 TIP3 H +ATOM 60159 OH2 TIP3 11965 12.072 32.212 65.643 1.00 0.00 TIP3 O +ATOM 60160 H1 TIP3 11965 12.513 31.355 65.757 1.00 0.00 TIP3 H +ATOM 60161 H2 TIP3 11965 12.616 32.473 64.871 1.00 0.00 TIP3 H +ATOM 60162 OH2 TIP3 11966 -1.231 27.826 -49.234 1.00 0.00 TIP3 O +ATOM 60163 H1 TIP3 11966 -1.057 26.913 -49.525 1.00 0.00 TIP3 H +ATOM 60164 H2 TIP3 11966 -1.942 28.090 -49.842 1.00 0.00 TIP3 H +ATOM 60165 OH2 TIP3 11967 3.121 28.208 65.214 1.00 0.00 TIP3 O +ATOM 60166 H1 TIP3 11967 2.987 27.313 65.561 1.00 0.00 TIP3 H +ATOM 60167 H2 TIP3 11967 3.269 28.050 64.270 1.00 0.00 TIP3 H +ATOM 60168 OH2 TIP3 11968 5.366 27.970 -49.966 1.00 0.00 TIP3 O +ATOM 60169 H1 TIP3 11968 5.158 28.093 -50.903 1.00 0.00 TIP3 H +ATOM 60170 H2 TIP3 11968 5.588 27.012 -49.858 1.00 0.00 TIP3 H +ATOM 60171 OH2 TIP3 11969 7.866 29.175 65.177 1.00 0.00 TIP3 O +ATOM 60172 H1 TIP3 11969 8.328 29.448 65.998 1.00 0.00 TIP3 H +ATOM 60173 H2 TIP3 11969 8.599 28.739 64.710 1.00 0.00 TIP3 H +ATOM 60174 OH2 TIP3 11970 11.219 27.687 -52.484 1.00 0.00 TIP3 O +ATOM 60175 H1 TIP3 11970 12.019 28.252 -52.481 1.00 0.00 TIP3 H +ATOM 60176 H2 TIP3 11970 10.534 28.370 -52.401 1.00 0.00 TIP3 H +ATOM 60177 OH2 TIP3 11971 -0.273 25.069 -49.853 1.00 0.00 TIP3 O +ATOM 60178 H1 TIP3 11971 0.181 24.221 -49.928 1.00 0.00 TIP3 H +ATOM 60179 H2 TIP3 11971 -0.439 25.107 -48.894 1.00 0.00 TIP3 H +ATOM 60180 OH2 TIP3 11972 4.518 26.146 -64.798 1.00 0.00 TIP3 O +ATOM 60181 H1 TIP3 11972 3.838 25.730 -64.224 1.00 0.00 TIP3 H +ATOM 60182 H2 TIP3 11972 4.612 25.435 -65.472 1.00 0.00 TIP3 H +ATOM 60183 OH2 TIP3 11973 3.591 23.976 -52.575 1.00 0.00 TIP3 O +ATOM 60184 H1 TIP3 11973 3.078 24.723 -52.242 1.00 0.00 TIP3 H +ATOM 60185 H2 TIP3 11973 4.044 24.387 -53.331 1.00 0.00 TIP3 H +ATOM 60186 OH2 TIP3 11974 5.582 24.651 65.534 1.00 0.00 TIP3 O +ATOM 60187 H1 TIP3 11974 5.190 24.159 64.782 1.00 0.00 TIP3 H +ATOM 60188 H2 TIP3 11974 6.454 24.248 65.701 1.00 0.00 TIP3 H +ATOM 60189 OH2 TIP3 11975 9.234 26.806 -49.531 1.00 0.00 TIP3 O +ATOM 60190 H1 TIP3 11975 10.072 26.524 -49.162 1.00 0.00 TIP3 H +ATOM 60191 H2 TIP3 11975 8.607 26.288 -48.974 1.00 0.00 TIP3 H +ATOM 60192 OH2 TIP3 11976 14.437 27.022 65.260 1.00 0.00 TIP3 O +ATOM 60193 H1 TIP3 11976 14.533 26.599 64.395 1.00 0.00 TIP3 H +ATOM 60194 H2 TIP3 11976 14.773 27.911 65.051 1.00 0.00 TIP3 H +ATOM 60195 OH2 TIP3 11977 4.064 21.383 -51.503 1.00 0.00 TIP3 O +ATOM 60196 H1 TIP3 11977 4.177 20.685 -52.175 1.00 0.00 TIP3 H +ATOM 60197 H2 TIP3 11977 3.982 22.202 -52.032 1.00 0.00 TIP3 H +ATOM 60198 OH2 TIP3 11978 4.462 19.728 -53.918 1.00 0.00 TIP3 O +ATOM 60199 H1 TIP3 11978 4.920 20.255 -54.610 1.00 0.00 TIP3 H +ATOM 60200 H2 TIP3 11978 3.543 19.702 -54.276 1.00 0.00 TIP3 H +ATOM 60201 OH2 TIP3 11979 5.942 25.233 -53.706 1.00 0.00 TIP3 O +ATOM 60202 H1 TIP3 11979 6.768 25.084 -54.186 1.00 0.00 TIP3 H +ATOM 60203 H2 TIP3 11979 5.618 26.091 -54.041 1.00 0.00 TIP3 H +ATOM 60204 OH2 TIP3 11980 10.344 23.326 -48.374 1.00 0.00 TIP3 O +ATOM 60205 H1 TIP3 11980 10.434 22.384 -48.659 1.00 0.00 TIP3 H +ATOM 60206 H2 TIP3 11980 11.227 23.586 -48.659 1.00 0.00 TIP3 H +ATOM 60207 OH2 TIP3 11981 11.775 25.770 -50.503 1.00 0.00 TIP3 O +ATOM 60208 H1 TIP3 11981 11.448 26.480 -51.100 1.00 0.00 TIP3 H +ATOM 60209 H2 TIP3 11981 12.730 25.770 -50.732 1.00 0.00 TIP3 H +ATOM 60210 OH2 TIP3 11982 2.498 22.629 -49.553 1.00 0.00 TIP3 O +ATOM 60211 H1 TIP3 11982 1.738 22.036 -49.721 1.00 0.00 TIP3 H +ATOM 60212 H2 TIP3 11982 3.173 22.281 -50.163 1.00 0.00 TIP3 H +ATOM 60213 OH2 TIP3 11983 5.249 17.202 -53.591 1.00 0.00 TIP3 O +ATOM 60214 H1 TIP3 11983 4.992 18.158 -53.619 1.00 0.00 TIP3 H +ATOM 60215 H2 TIP3 11983 4.468 16.808 -54.020 1.00 0.00 TIP3 H +ATOM 60216 OH2 TIP3 11984 6.489 21.485 -49.867 1.00 0.00 TIP3 O +ATOM 60217 H1 TIP3 11984 6.155 21.307 -48.960 1.00 0.00 TIP3 H +ATOM 60218 H2 TIP3 11984 5.698 21.349 -50.411 1.00 0.00 TIP3 H +ATOM 60219 OH2 TIP3 11985 8.682 20.332 -51.162 1.00 0.00 TIP3 O +ATOM 60220 H1 TIP3 11985 8.000 20.800 -50.645 1.00 0.00 TIP3 H +ATOM 60221 H2 TIP3 11985 9.409 20.290 -50.486 1.00 0.00 TIP3 H +ATOM 60222 OH2 TIP3 11986 11.148 18.725 -48.266 1.00 0.00 TIP3 O +ATOM 60223 H1 TIP3 11986 10.599 18.162 -48.835 1.00 0.00 TIP3 H +ATOM 60224 H2 TIP3 11986 10.602 19.513 -48.074 1.00 0.00 TIP3 H +ATOM 60225 OH2 TIP3 11987 0.559 20.597 -49.758 1.00 0.00 TIP3 O +ATOM 60226 H1 TIP3 11987 0.796 19.847 -50.331 1.00 0.00 TIP3 H +ATOM 60227 H2 TIP3 11987 0.462 20.192 -48.879 1.00 0.00 TIP3 H +ATOM 60228 OH2 TIP3 11988 5.428 16.628 -50.812 1.00 0.00 TIP3 O +ATOM 60229 H1 TIP3 11988 6.061 15.882 -50.773 1.00 0.00 TIP3 H +ATOM 60230 H2 TIP3 11988 5.319 16.700 -51.778 1.00 0.00 TIP3 H +ATOM 60231 OH2 TIP3 11989 5.805 18.174 -48.650 1.00 0.00 TIP3 O +ATOM 60232 H1 TIP3 11989 5.630 17.679 -49.488 1.00 0.00 TIP3 H +ATOM 60233 H2 TIP3 11989 5.230 18.962 -48.753 1.00 0.00 TIP3 H +ATOM 60234 OH2 TIP3 11990 5.370 35.120 -65.331 1.00 0.00 TIP3 O +ATOM 60235 H1 TIP3 11990 6.347 35.020 -65.370 1.00 0.00 TIP3 H +ATOM 60236 H2 TIP3 11990 5.206 35.657 -66.111 1.00 0.00 TIP3 H +ATOM 60237 OH2 TIP3 11991 -1.209 29.642 66.237 1.00 0.00 TIP3 O +ATOM 60238 H1 TIP3 11991 -0.273 29.843 66.420 1.00 0.00 TIP3 H +ATOM 60239 H2 TIP3 11991 -1.085 29.167 65.406 1.00 0.00 TIP3 H +ATOM 60240 OH2 TIP3 11992 -2.305 35.076 -61.083 1.00 0.00 TIP3 O +ATOM 60241 H1 TIP3 11992 -3.055 34.645 -61.548 1.00 0.00 TIP3 H +ATOM 60242 H2 TIP3 11992 -2.125 34.401 -60.399 1.00 0.00 TIP3 H +ATOM 60243 OH2 TIP3 11993 -1.540 33.241 -59.194 1.00 0.00 TIP3 O +ATOM 60244 H1 TIP3 11993 -1.920 32.372 -58.998 1.00 0.00 TIP3 H +ATOM 60245 H2 TIP3 11993 -1.346 33.559 -58.292 1.00 0.00 TIP3 H +ATOM 60246 OH2 TIP3 11994 15.943 34.116 -56.282 1.00 0.00 TIP3 O +ATOM 60247 H1 TIP3 11994 16.052 34.162 -55.320 1.00 0.00 TIP3 H +ATOM 60248 H2 TIP3 11994 16.718 34.591 -56.598 1.00 0.00 TIP3 H +ATOM 60249 OH2 TIP3 11995 15.509 33.656 -53.306 1.00 0.00 TIP3 O +ATOM 60250 H1 TIP3 11995 15.070 32.890 -53.735 1.00 0.00 TIP3 H +ATOM 60251 H2 TIP3 11995 15.994 33.173 -52.611 1.00 0.00 TIP3 H +ATOM 60252 OH2 TIP3 11996 14.003 29.316 -48.637 1.00 0.00 TIP3 O +ATOM 60253 H1 TIP3 11996 13.084 29.326 -48.305 1.00 0.00 TIP3 H +ATOM 60254 H2 TIP3 11996 14.364 30.145 -48.262 1.00 0.00 TIP3 H +ATOM 60255 OH2 TIP3 11997 15.288 27.672 -63.252 1.00 0.00 TIP3 O +ATOM 60256 H1 TIP3 11997 16.157 28.106 -63.100 1.00 0.00 TIP3 H +ATOM 60257 H2 TIP3 11997 15.324 26.997 -62.542 1.00 0.00 TIP3 H +ATOM 60258 OH2 TIP3 11998 15.629 25.762 -61.345 1.00 0.00 TIP3 O +ATOM 60259 H1 TIP3 11998 14.916 25.248 -60.924 1.00 0.00 TIP3 H +ATOM 60260 H2 TIP3 11998 16.288 25.873 -60.621 1.00 0.00 TIP3 H +ATOM 60261 OH2 TIP3 11999 15.392 28.434 -56.394 1.00 0.00 TIP3 O +ATOM 60262 H1 TIP3 11999 16.214 28.027 -56.729 1.00 0.00 TIP3 H +ATOM 60263 H2 TIP3 11999 15.594 29.386 -56.509 1.00 0.00 TIP3 H +ATOM 60264 OH2 TIP3 12000 13.989 31.344 -54.101 1.00 0.00 TIP3 O +ATOM 60265 H1 TIP3 12000 13.292 31.689 -53.521 1.00 0.00 TIP3 H +ATOM 60266 H2 TIP3 12000 13.459 30.964 -54.831 1.00 0.00 TIP3 H +ATOM 60267 OH2 TIP3 12001 15.967 25.583 -65.048 1.00 0.00 TIP3 O +ATOM 60268 H1 TIP3 12001 15.320 26.040 -65.625 1.00 0.00 TIP3 H +ATOM 60269 H2 TIP3 12001 15.943 26.239 -64.316 1.00 0.00 TIP3 H +ATOM 60270 OH2 TIP3 12002 14.297 22.658 65.873 1.00 0.00 TIP3 O +ATOM 60271 H1 TIP3 12002 14.470 23.355 65.212 1.00 0.00 TIP3 H +ATOM 60272 H2 TIP3 12002 14.039 21.888 65.313 1.00 0.00 TIP3 H +ATOM 60273 OH2 TIP3 12003 13.443 24.356 -60.752 1.00 0.00 TIP3 O +ATOM 60274 H1 TIP3 12003 13.632 23.409 -60.924 1.00 0.00 TIP3 H +ATOM 60275 H2 TIP3 12003 13.374 24.430 -59.779 1.00 0.00 TIP3 H +ATOM 60276 OH2 TIP3 12004 -1.497 26.331 -56.690 1.00 0.00 TIP3 O +ATOM 60277 H1 TIP3 12004 -1.345 26.227 -57.657 1.00 0.00 TIP3 H +ATOM 60278 H2 TIP3 12004 -0.605 26.106 -56.355 1.00 0.00 TIP3 H +ATOM 60279 OH2 TIP3 12005 14.363 26.173 -51.065 1.00 0.00 TIP3 O +ATOM 60280 H1 TIP3 12005 14.960 25.399 -50.950 1.00 0.00 TIP3 H +ATOM 60281 H2 TIP3 12005 14.970 26.940 -51.067 1.00 0.00 TIP3 H +ATOM 60282 OH2 TIP3 12006 15.915 24.062 -50.430 1.00 0.00 TIP3 O +ATOM 60283 H1 TIP3 12006 15.018 23.674 -50.582 1.00 0.00 TIP3 H +ATOM 60284 H2 TIP3 12006 16.445 23.244 -50.477 1.00 0.00 TIP3 H +ATOM 60285 OH2 TIP3 12007 13.464 20.303 65.161 1.00 0.00 TIP3 O +ATOM 60286 H1 TIP3 12007 14.126 19.751 65.610 1.00 0.00 TIP3 H +ATOM 60287 H2 TIP3 12007 12.712 19.715 64.993 1.00 0.00 TIP3 H +ATOM 60288 OH2 TIP3 12008 13.135 21.870 -62.239 1.00 0.00 TIP3 O +ATOM 60289 H1 TIP3 12008 13.399 20.918 -62.168 1.00 0.00 TIP3 H +ATOM 60290 H2 TIP3 12008 13.924 22.235 -62.685 1.00 0.00 TIP3 H +ATOM 60291 OH2 TIP3 12009 13.786 22.357 -56.881 1.00 0.00 TIP3 O +ATOM 60292 H1 TIP3 12009 14.758 22.556 -56.869 1.00 0.00 TIP3 H +ATOM 60293 H2 TIP3 12009 13.625 22.456 -55.923 1.00 0.00 TIP3 H +ATOM 60294 OH2 TIP3 12010 13.862 23.056 -54.194 1.00 0.00 TIP3 O +ATOM 60295 H1 TIP3 12010 13.003 23.322 -53.802 1.00 0.00 TIP3 H +ATOM 60296 H2 TIP3 12010 14.300 23.924 -54.328 1.00 0.00 TIP3 H +ATOM 60297 OH2 TIP3 12011 -1.871 21.611 -50.504 1.00 0.00 TIP3 O +ATOM 60298 H1 TIP3 12011 -0.931 21.382 -50.346 1.00 0.00 TIP3 H +ATOM 60299 H2 TIP3 12011 -2.344 20.779 -50.299 1.00 0.00 TIP3 H +ATOM 60300 OH2 TIP3 12012 16.156 17.190 -48.757 1.00 0.00 TIP3 O +ATOM 60301 H1 TIP3 12012 16.477 16.505 -49.372 1.00 0.00 TIP3 H +ATOM 60302 H2 TIP3 12012 16.180 17.971 -49.346 1.00 0.00 TIP3 H +ATOM 60303 OH2 TIP3 12013 13.881 19.062 -62.370 1.00 0.00 TIP3 O +ATOM 60304 H1 TIP3 12013 14.098 18.711 -61.467 1.00 0.00 TIP3 H +ATOM 60305 H2 TIP3 12013 13.172 18.434 -62.636 1.00 0.00 TIP3 H +ATOM 60306 OH2 TIP3 12014 -0.682 19.907 -57.689 1.00 0.00 TIP3 O +ATOM 60307 H1 TIP3 12014 -0.238 19.062 -57.468 1.00 0.00 TIP3 H +ATOM 60308 H2 TIP3 12014 -0.084 20.578 -57.333 1.00 0.00 TIP3 H +ATOM 60309 OH2 TIP3 12015 -2.407 22.922 -56.672 1.00 0.00 TIP3 O +ATOM 60310 H1 TIP3 12015 -1.845 22.636 -57.420 1.00 0.00 TIP3 H +ATOM 60311 H2 TIP3 12015 -1.907 23.709 -56.412 1.00 0.00 TIP3 H +ATOM 60312 OH2 TIP3 12016 15.691 19.229 -50.435 1.00 0.00 TIP3 O +ATOM 60313 H1 TIP3 12016 14.761 19.533 -50.438 1.00 0.00 TIP3 H +ATOM 60314 H2 TIP3 12016 15.640 18.670 -51.223 1.00 0.00 TIP3 H +ATOM 60315 OH2 TIP3 12017 15.752 19.498 -65.985 1.00 0.00 TIP3 O +ATOM 60316 H1 TIP3 12017 15.991 18.819 -66.656 1.00 0.00 TIP3 H +ATOM 60317 H2 TIP3 12017 16.628 19.774 -65.689 1.00 0.00 TIP3 H +ATOM 60318 OH2 TIP3 12018 -2.116 19.187 -62.551 1.00 0.00 TIP3 O +ATOM 60319 H1 TIP3 12018 -3.044 19.375 -62.750 1.00 0.00 TIP3 H +ATOM 60320 H2 TIP3 12018 -1.654 19.595 -63.304 1.00 0.00 TIP3 H +ATOM 60321 OH2 TIP3 12019 12.665 34.115 -60.637 1.00 0.00 TIP3 O +ATOM 60322 H1 TIP3 12019 13.354 33.811 -61.264 1.00 0.00 TIP3 H +ATOM 60323 H2 TIP3 12019 13.190 34.626 -60.005 1.00 0.00 TIP3 H +ATOM 60324 OH2 TIP3 12020 -2.096 17.809 -54.313 1.00 0.00 TIP3 O +ATOM 60325 H1 TIP3 12020 -2.775 17.606 -53.649 1.00 0.00 TIP3 H +ATOM 60326 H2 TIP3 12020 -2.550 18.470 -54.871 1.00 0.00 TIP3 H +ATOM 60327 OH2 TIP3 12021 0.211 31.037 -50.167 1.00 0.00 TIP3 O +ATOM 60328 H1 TIP3 12021 -0.637 31.231 -50.600 1.00 0.00 TIP3 H +ATOM 60329 H2 TIP3 12021 -0.096 30.883 -49.262 1.00 0.00 TIP3 H +ATOM 60330 OH2 TIP3 12022 3.051 32.067 -53.835 1.00 0.00 TIP3 O +ATOM 60331 H1 TIP3 12022 2.759 32.940 -54.146 1.00 0.00 TIP3 H +ATOM 60332 H2 TIP3 12022 3.973 32.093 -54.174 1.00 0.00 TIP3 H +ATOM 60333 OH2 TIP3 12023 7.452 33.494 -50.971 1.00 0.00 TIP3 O +ATOM 60334 H1 TIP3 12023 7.709 33.150 -50.082 1.00 0.00 TIP3 H +ATOM 60335 H2 TIP3 12023 8.335 33.819 -51.274 1.00 0.00 TIP3 H +ATOM 60336 OH2 TIP3 12024 9.664 34.723 -51.639 1.00 0.00 TIP3 O +ATOM 60337 H1 TIP3 12024 10.428 34.201 -51.912 1.00 0.00 TIP3 H +ATOM 60338 H2 TIP3 12024 10.030 35.169 -50.846 1.00 0.00 TIP3 H +ATOM 60339 OH2 TIP3 12025 14.745 17.300 -52.530 1.00 0.00 TIP3 O +ATOM 60340 H1 TIP3 12025 13.911 17.634 -52.892 1.00 0.00 TIP3 H +ATOM 60341 H2 TIP3 12025 14.847 16.460 -53.032 1.00 0.00 TIP3 H +ATOM 60342 OH2 TIP3 12026 0.407 35.164 -53.867 1.00 0.00 TIP3 O +ATOM 60343 H1 TIP3 12026 -0.262 35.773 -54.225 1.00 0.00 TIP3 H +ATOM 60344 H2 TIP3 12026 0.173 35.139 -52.935 1.00 0.00 TIP3 H +ATOM 60345 OH2 TIP3 12027 2.913 34.794 -54.811 1.00 0.00 TIP3 O +ATOM 60346 H1 TIP3 12027 2.043 35.011 -54.396 1.00 0.00 TIP3 H +ATOM 60347 H2 TIP3 12027 2.867 35.377 -55.574 1.00 0.00 TIP3 H +ATOM 60348 OH2 TIP3 12028 7.617 34.726 -55.634 1.00 0.00 TIP3 O +ATOM 60349 H1 TIP3 12028 7.228 35.318 -56.285 1.00 0.00 TIP3 H +ATOM 60350 H2 TIP3 12028 7.795 35.353 -54.886 1.00 0.00 TIP3 H +ATOM 60351 OH2 TIP3 12029 9.895 33.498 -54.548 1.00 0.00 TIP3 O +ATOM 60352 H1 TIP3 12029 9.080 33.822 -54.971 1.00 0.00 TIP3 H +ATOM 60353 H2 TIP3 12029 10.423 34.305 -54.640 1.00 0.00 TIP3 H +ATOM 60354 OH2 TIP3 12030 12.554 35.115 -54.365 1.00 0.00 TIP3 O +ATOM 60355 H1 TIP3 12030 12.395 36.031 -54.668 1.00 0.00 TIP3 H +ATOM 60356 H2 TIP3 12030 12.715 34.691 -55.238 1.00 0.00 TIP3 H +ATOM 60357 OH2 TIP3 12031 -0.094 33.832 -56.939 1.00 0.00 TIP3 O +ATOM 60358 H1 TIP3 12031 -0.182 33.413 -56.062 1.00 0.00 TIP3 H +ATOM 60359 H2 TIP3 12031 0.750 33.475 -57.283 1.00 0.00 TIP3 H +ATOM 60360 OH2 TIP3 12032 2.033 32.631 -58.271 1.00 0.00 TIP3 O +ATOM 60361 H1 TIP3 12032 1.857 31.697 -58.027 1.00 0.00 TIP3 H +ATOM 60362 H2 TIP3 12032 2.895 32.762 -57.830 1.00 0.00 TIP3 H +ATOM 60363 OH2 TIP3 12033 4.634 33.093 -57.398 1.00 0.00 TIP3 O +ATOM 60364 H1 TIP3 12033 4.774 32.155 -57.629 1.00 0.00 TIP3 H +ATOM 60365 H2 TIP3 12033 4.677 33.064 -56.427 1.00 0.00 TIP3 H +ATOM 60366 OH2 TIP3 12034 8.162 18.617 -58.120 1.00 0.00 TIP3 O +ATOM 60367 H1 TIP3 12034 7.313 18.135 -58.072 1.00 0.00 TIP3 H +ATOM 60368 H2 TIP3 12034 8.564 18.201 -58.897 1.00 0.00 TIP3 H +ATOM 60369 OH2 TIP3 12035 13.223 16.755 -58.246 1.00 0.00 TIP3 O +ATOM 60370 H1 TIP3 12035 13.830 17.347 -58.756 1.00 0.00 TIP3 H +ATOM 60371 H2 TIP3 12035 12.332 17.104 -58.463 1.00 0.00 TIP3 H +ATOM 60372 OH2 TIP3 12036 14.846 18.090 -60.019 1.00 0.00 TIP3 O +ATOM 60373 H1 TIP3 12036 15.535 17.459 -60.333 1.00 0.00 TIP3 H +ATOM 60374 H2 TIP3 12036 15.412 18.855 -59.764 1.00 0.00 TIP3 H +ATOM 60375 OH2 TIP3 12037 0.389 17.336 -60.315 1.00 0.00 TIP3 O +ATOM 60376 H1 TIP3 12037 -0.301 17.192 -60.984 1.00 0.00 TIP3 H +ATOM 60377 H2 TIP3 12037 0.916 16.521 -60.506 1.00 0.00 TIP3 H +ATOM 60378 OH2 TIP3 12038 -0.949 17.175 -64.838 1.00 0.00 TIP3 O +ATOM 60379 H1 TIP3 12038 -0.256 17.787 -65.190 1.00 0.00 TIP3 H +ATOM 60380 H2 TIP3 12038 -1.275 17.689 -64.083 1.00 0.00 TIP3 H +ATOM 60381 OH2 TIP3 12039 4.933 17.244 -60.544 1.00 0.00 TIP3 O +ATOM 60382 H1 TIP3 12039 5.817 17.593 -60.697 1.00 0.00 TIP3 H +ATOM 60383 H2 TIP3 12039 4.897 17.052 -59.620 1.00 0.00 TIP3 H +ATOM 60384 OH2 TIP3 12040 10.663 17.323 -59.015 1.00 0.00 TIP3 O +ATOM 60385 H1 TIP3 12040 10.569 17.415 -59.970 1.00 0.00 TIP3 H +ATOM 60386 H2 TIP3 12040 10.261 16.424 -58.886 1.00 0.00 TIP3 H +ATOM 60387 OH2 TIP3 12041 11.772 17.380 -63.196 1.00 0.00 TIP3 O +ATOM 60388 H1 TIP3 12041 11.009 17.884 -63.525 1.00 0.00 TIP3 H +ATOM 60389 H2 TIP3 12041 11.398 16.487 -63.002 1.00 0.00 TIP3 H +ATOM 60390 OH2 TIP3 12042 -0.877 33.071 -63.699 1.00 0.00 TIP3 O +ATOM 60391 H1 TIP3 12042 -1.561 33.056 -64.395 1.00 0.00 TIP3 H +ATOM 60392 H2 TIP3 12042 -0.834 34.025 -63.547 1.00 0.00 TIP3 H +ATOM 60393 OH2 TIP3 12043 0.879 18.975 66.170 1.00 0.00 TIP3 O +ATOM 60394 H1 TIP3 12043 1.484 18.514 65.589 1.00 0.00 TIP3 H +ATOM 60395 H2 TIP3 12043 1.544 19.428 66.719 1.00 0.00 TIP3 H +ATOM 60396 OH2 TIP3 12044 6.149 19.325 -63.766 1.00 0.00 TIP3 O +ATOM 60397 H1 TIP3 12044 6.245 18.691 -63.041 1.00 0.00 TIP3 H +ATOM 60398 H2 TIP3 12044 6.166 20.167 -63.276 1.00 0.00 TIP3 H +ATOM 60399 OH2 TIP3 12045 8.032 34.788 -65.376 1.00 0.00 TIP3 O +ATOM 60400 H1 TIP3 12045 9.012 34.648 -65.462 1.00 0.00 TIP3 H +ATOM 60401 H2 TIP3 12045 7.816 33.977 -65.901 1.00 0.00 TIP3 H +ATOM 60402 OH2 TIP3 12046 14.670 33.898 -62.595 1.00 0.00 TIP3 O +ATOM 60403 H1 TIP3 12046 14.489 33.087 -63.140 1.00 0.00 TIP3 H +ATOM 60404 H2 TIP3 12046 14.632 34.600 -63.280 1.00 0.00 TIP3 H +ATOM 60405 OH2 TIP3 12047 0.266 17.929 -50.845 1.00 0.00 TIP3 O +ATOM 60406 H1 TIP3 12047 -0.052 17.017 -50.767 1.00 0.00 TIP3 H +ATOM 60407 H2 TIP3 12047 1.221 17.850 -50.601 1.00 0.00 TIP3 H +ATOM 60408 OH2 TIP3 12048 2.287 17.251 -49.237 1.00 0.00 TIP3 O +ATOM 60409 H1 TIP3 12048 3.199 17.043 -49.532 1.00 0.00 TIP3 H +ATOM 60410 H2 TIP3 12048 2.094 16.368 -48.867 1.00 0.00 TIP3 H +ATOM 60411 OH2 TIP3 12049 0.813 34.236 66.055 1.00 0.00 TIP3 O +ATOM 60412 H1 TIP3 12049 0.544 34.470 66.953 1.00 0.00 TIP3 H +ATOM 60413 H2 TIP3 12049 1.650 33.803 66.154 1.00 0.00 TIP3 H +ATOM 60414 OH2 TIP3 12050 10.669 16.356 -49.247 1.00 0.00 TIP3 O +ATOM 60415 H1 TIP3 12050 10.800 16.148 -48.302 1.00 0.00 TIP3 H +ATOM 60416 H2 TIP3 12050 11.592 16.586 -49.492 1.00 0.00 TIP3 H +ATOM 60417 OH2 TIP3 12051 13.932 32.637 -50.557 1.00 0.00 TIP3 O +ATOM 60418 H1 TIP3 12051 13.137 32.516 -51.120 1.00 0.00 TIP3 H +ATOM 60419 H2 TIP3 12051 13.807 33.576 -50.317 1.00 0.00 TIP3 H +ATOM 60420 OH2 TIP3 12052 28.409 26.512 -60.599 1.00 0.00 TIP3 O +ATOM 60421 H1 TIP3 12052 28.359 27.488 -60.558 1.00 0.00 TIP3 H +ATOM 60422 H2 TIP3 12052 27.631 26.289 -61.140 1.00 0.00 TIP3 H +ATOM 60423 OH2 TIP3 12053 27.199 25.734 -57.071 1.00 0.00 TIP3 O +ATOM 60424 H1 TIP3 12053 27.232 25.108 -56.330 1.00 0.00 TIP3 H +ATOM 60425 H2 TIP3 12053 26.852 25.182 -57.799 1.00 0.00 TIP3 H +ATOM 60426 OH2 TIP3 12054 19.571 25.451 -55.509 1.00 0.00 TIP3 O +ATOM 60427 H1 TIP3 12054 19.653 24.745 -54.835 1.00 0.00 TIP3 H +ATOM 60428 H2 TIP3 12054 20.331 26.007 -55.275 1.00 0.00 TIP3 H +ATOM 60429 OH2 TIP3 12055 30.800 28.745 -58.734 1.00 0.00 TIP3 O +ATOM 60430 H1 TIP3 12055 30.534 27.931 -58.275 1.00 0.00 TIP3 H +ATOM 60431 H2 TIP3 12055 30.917 29.361 -57.983 1.00 0.00 TIP3 H +ATOM 60432 OH2 TIP3 12056 20.492 29.912 -57.070 1.00 0.00 TIP3 O +ATOM 60433 H1 TIP3 12056 20.206 29.014 -57.334 1.00 0.00 TIP3 H +ATOM 60434 H2 TIP3 12056 21.451 29.747 -57.007 1.00 0.00 TIP3 H +ATOM 60435 OH2 TIP3 12057 17.137 23.384 -61.583 1.00 0.00 TIP3 O +ATOM 60436 H1 TIP3 12057 16.814 24.305 -61.574 1.00 0.00 TIP3 H +ATOM 60437 H2 TIP3 12057 16.431 22.925 -62.040 1.00 0.00 TIP3 H +ATOM 60438 OH2 TIP3 12058 17.879 25.667 -59.356 1.00 0.00 TIP3 O +ATOM 60439 H1 TIP3 12058 18.162 24.829 -58.933 1.00 0.00 TIP3 H +ATOM 60440 H2 TIP3 12058 18.558 25.814 -60.031 1.00 0.00 TIP3 H +ATOM 60441 OH2 TIP3 12059 28.021 33.894 -58.506 1.00 0.00 TIP3 O +ATOM 60442 H1 TIP3 12059 28.553 33.131 -58.796 1.00 0.00 TIP3 H +ATOM 60443 H2 TIP3 12059 27.681 33.552 -57.670 1.00 0.00 TIP3 H +ATOM 60444 OH2 TIP3 12060 25.611 28.169 -56.566 1.00 0.00 TIP3 O +ATOM 60445 H1 TIP3 12060 25.917 27.544 -57.243 1.00 0.00 TIP3 H +ATOM 60446 H2 TIP3 12060 26.437 28.300 -56.063 1.00 0.00 TIP3 H +ATOM 60447 OH2 TIP3 12061 34.179 19.845 -55.908 1.00 0.00 TIP3 O +ATOM 60448 H1 TIP3 12061 34.366 20.398 -55.122 1.00 0.00 TIP3 H +ATOM 60449 H2 TIP3 12061 34.808 20.228 -56.537 1.00 0.00 TIP3 H +ATOM 60450 OH2 TIP3 12062 28.829 22.667 -56.261 1.00 0.00 TIP3 O +ATOM 60451 H1 TIP3 12062 28.926 21.680 -56.216 1.00 0.00 TIP3 H +ATOM 60452 H2 TIP3 12062 28.693 22.741 -57.226 1.00 0.00 TIP3 H +ATOM 60453 OH2 TIP3 12063 21.864 20.690 -59.061 1.00 0.00 TIP3 O +ATOM 60454 H1 TIP3 12063 22.018 21.519 -59.551 1.00 0.00 TIP3 H +ATOM 60455 H2 TIP3 12063 21.488 20.123 -59.763 1.00 0.00 TIP3 H +ATOM 60456 OH2 TIP3 12064 29.474 21.329 -60.441 1.00 0.00 TIP3 O +ATOM 60457 H1 TIP3 12064 29.957 20.563 -60.035 1.00 0.00 TIP3 H +ATOM 60458 H2 TIP3 12064 30.052 21.419 -61.206 1.00 0.00 TIP3 H +ATOM 60459 OH2 TIP3 12065 18.475 23.140 -58.347 1.00 0.00 TIP3 O +ATOM 60460 H1 TIP3 12065 19.145 22.623 -57.860 1.00 0.00 TIP3 H +ATOM 60461 H2 TIP3 12065 18.633 22.815 -59.244 1.00 0.00 TIP3 H +ATOM 60462 OH2 TIP3 12066 23.640 24.695 -58.968 1.00 0.00 TIP3 O +ATOM 60463 H1 TIP3 12066 24.338 24.108 -58.622 1.00 0.00 TIP3 H +ATOM 60464 H2 TIP3 12066 23.161 24.069 -59.546 1.00 0.00 TIP3 H +ATOM 60465 OH2 TIP3 12067 34.641 21.255 -53.592 1.00 0.00 TIP3 O +ATOM 60466 H1 TIP3 12067 34.009 22.005 -53.718 1.00 0.00 TIP3 H +ATOM 60467 H2 TIP3 12067 34.659 21.177 -52.626 1.00 0.00 TIP3 H +ATOM 60468 OH2 TIP3 12068 20.693 19.586 -55.062 1.00 0.00 TIP3 O +ATOM 60469 H1 TIP3 12068 20.501 20.234 -55.770 1.00 0.00 TIP3 H +ATOM 60470 H2 TIP3 12068 20.119 19.881 -54.321 1.00 0.00 TIP3 H +ATOM 60471 OH2 TIP3 12069 28.340 29.153 -61.547 1.00 0.00 TIP3 O +ATOM 60472 H1 TIP3 12069 27.833 28.732 -62.264 1.00 0.00 TIP3 H +ATOM 60473 H2 TIP3 12069 27.719 29.900 -61.413 1.00 0.00 TIP3 H +ATOM 60474 OH2 TIP3 12070 23.305 27.245 -54.783 1.00 0.00 TIP3 O +ATOM 60475 H1 TIP3 12070 22.617 27.897 -54.530 1.00 0.00 TIP3 H +ATOM 60476 H2 TIP3 12070 24.004 27.841 -55.104 1.00 0.00 TIP3 H +ATOM 60477 OH2 TIP3 12071 31.406 20.373 -58.504 1.00 0.00 TIP3 O +ATOM 60478 H1 TIP3 12071 31.219 19.456 -58.251 1.00 0.00 TIP3 H +ATOM 60479 H2 TIP3 12071 32.190 20.588 -57.988 1.00 0.00 TIP3 H +ATOM 60480 OH2 TIP3 12072 20.382 21.482 -56.985 1.00 0.00 TIP3 O +ATOM 60481 H1 TIP3 12072 21.026 22.147 -56.640 1.00 0.00 TIP3 H +ATOM 60482 H2 TIP3 12072 20.901 21.079 -57.727 1.00 0.00 TIP3 H +ATOM 60483 OH2 TIP3 12073 21.766 29.288 -53.989 1.00 0.00 TIP3 O +ATOM 60484 H1 TIP3 12073 21.704 30.209 -54.302 1.00 0.00 TIP3 H +ATOM 60485 H2 TIP3 12073 20.893 29.188 -53.533 1.00 0.00 TIP3 H +ATOM 60486 OH2 TIP3 12074 17.773 28.824 -63.180 1.00 0.00 TIP3 O +ATOM 60487 H1 TIP3 12074 17.594 29.234 -64.056 1.00 0.00 TIP3 H +ATOM 60488 H2 TIP3 12074 17.900 29.624 -62.632 1.00 0.00 TIP3 H +ATOM 60489 OH2 TIP3 12075 31.373 30.554 -56.599 1.00 0.00 TIP3 O +ATOM 60490 H1 TIP3 12075 30.442 30.624 -56.267 1.00 0.00 TIP3 H +ATOM 60491 H2 TIP3 12075 31.721 31.421 -56.400 1.00 0.00 TIP3 H +ATOM 60492 OH2 TIP3 12076 31.774 18.875 -55.002 1.00 0.00 TIP3 O +ATOM 60493 H1 TIP3 12076 31.009 19.440 -55.165 1.00 0.00 TIP3 H +ATOM 60494 H2 TIP3 12076 32.451 19.244 -55.604 1.00 0.00 TIP3 H +ATOM 60495 OH2 TIP3 12077 24.624 16.952 -57.714 1.00 0.00 TIP3 O +ATOM 60496 H1 TIP3 12077 24.544 15.994 -57.608 1.00 0.00 TIP3 H +ATOM 60497 H2 TIP3 12077 23.824 17.267 -57.246 1.00 0.00 TIP3 H +ATOM 60498 OH2 TIP3 12078 29.850 32.194 -59.312 1.00 0.00 TIP3 O +ATOM 60499 H1 TIP3 12078 29.901 31.422 -59.903 1.00 0.00 TIP3 H +ATOM 60500 H2 TIP3 12078 29.870 33.008 -59.849 1.00 0.00 TIP3 H +ATOM 60501 OH2 TIP3 12079 31.145 30.052 -61.199 1.00 0.00 TIP3 O +ATOM 60502 H1 TIP3 12079 30.721 29.468 -61.865 1.00 0.00 TIP3 H +ATOM 60503 H2 TIP3 12079 30.978 29.515 -60.392 1.00 0.00 TIP3 H +ATOM 60504 OH2 TIP3 12080 32.515 28.878 -52.817 1.00 0.00 TIP3 O +ATOM 60505 H1 TIP3 12080 32.629 28.183 -53.509 1.00 0.00 TIP3 H +ATOM 60506 H2 TIP3 12080 32.771 29.681 -53.293 1.00 0.00 TIP3 H +ATOM 60507 OH2 TIP3 12081 27.046 25.727 -63.064 1.00 0.00 TIP3 O +ATOM 60508 H1 TIP3 12081 26.337 26.317 -63.407 1.00 0.00 TIP3 H +ATOM 60509 H2 TIP3 12081 27.751 25.834 -63.713 1.00 0.00 TIP3 H +ATOM 60510 OH2 TIP3 12082 27.126 24.238 -65.978 1.00 0.00 TIP3 O +ATOM 60511 H1 TIP3 12082 27.848 24.270 -65.326 1.00 0.00 TIP3 H +ATOM 60512 H2 TIP3 12082 27.407 23.567 -66.612 1.00 0.00 TIP3 H +ATOM 60513 OH2 TIP3 12083 34.435 25.200 -54.799 1.00 0.00 TIP3 O +ATOM 60514 H1 TIP3 12083 33.766 25.916 -54.761 1.00 0.00 TIP3 H +ATOM 60515 H2 TIP3 12083 34.960 25.475 -55.572 1.00 0.00 TIP3 H +ATOM 60516 OH2 TIP3 12084 30.507 25.920 -62.107 1.00 0.00 TIP3 O +ATOM 60517 H1 TIP3 12084 29.742 26.180 -61.537 1.00 0.00 TIP3 H +ATOM 60518 H2 TIP3 12084 30.993 25.293 -61.540 1.00 0.00 TIP3 H +ATOM 60519 OH2 TIP3 12085 30.459 24.150 -53.049 1.00 0.00 TIP3 O +ATOM 60520 H1 TIP3 12085 30.403 24.923 -52.462 1.00 0.00 TIP3 H +ATOM 60521 H2 TIP3 12085 29.729 24.377 -53.665 1.00 0.00 TIP3 H +ATOM 60522 OH2 TIP3 12086 21.966 26.565 -60.172 1.00 0.00 TIP3 O +ATOM 60523 H1 TIP3 12086 21.784 26.252 -61.091 1.00 0.00 TIP3 H +ATOM 60524 H2 TIP3 12086 22.706 25.972 -59.889 1.00 0.00 TIP3 H +ATOM 60525 OH2 TIP3 12087 23.374 30.003 -57.450 1.00 0.00 TIP3 O +ATOM 60526 H1 TIP3 12087 23.387 29.565 -58.322 1.00 0.00 TIP3 H +ATOM 60527 H2 TIP3 12087 24.187 29.629 -57.065 1.00 0.00 TIP3 H +ATOM 60528 OH2 TIP3 12088 22.444 25.314 -56.484 1.00 0.00 TIP3 O +ATOM 60529 H1 TIP3 12088 22.933 25.409 -57.328 1.00 0.00 TIP3 H +ATOM 60530 H2 TIP3 12088 22.826 26.042 -55.944 1.00 0.00 TIP3 H +ATOM 60531 OH2 TIP3 12089 28.878 30.952 -55.839 1.00 0.00 TIP3 O +ATOM 60532 H1 TIP3 12089 28.523 31.538 -55.161 1.00 0.00 TIP3 H +ATOM 60533 H2 TIP3 12089 28.630 30.073 -55.464 1.00 0.00 TIP3 H +ATOM 60534 OH2 TIP3 12090 23.393 29.806 -51.872 1.00 0.00 TIP3 O +ATOM 60535 H1 TIP3 12090 22.935 30.490 -51.339 1.00 0.00 TIP3 H +ATOM 60536 H2 TIP3 12090 22.722 29.583 -52.560 1.00 0.00 TIP3 H +ATOM 60537 OH2 TIP3 12091 29.375 25.168 -64.472 1.00 0.00 TIP3 O +ATOM 60538 H1 TIP3 12091 29.902 25.352 -63.657 1.00 0.00 TIP3 H +ATOM 60539 H2 TIP3 12091 29.817 25.710 -65.161 1.00 0.00 TIP3 H +ATOM 60540 OH2 TIP3 12092 20.352 25.928 -52.705 1.00 0.00 TIP3 O +ATOM 60541 H1 TIP3 12092 20.410 26.607 -52.010 1.00 0.00 TIP3 H +ATOM 60542 H2 TIP3 12092 19.395 25.969 -52.866 1.00 0.00 TIP3 H +ATOM 60543 OH2 TIP3 12093 27.514 32.315 -61.022 1.00 0.00 TIP3 O +ATOM 60544 H1 TIP3 12093 27.294 32.148 -60.095 1.00 0.00 TIP3 H +ATOM 60545 H2 TIP3 12093 26.580 32.402 -61.327 1.00 0.00 TIP3 H +ATOM 60546 OH2 TIP3 12094 21.641 31.802 -51.122 1.00 0.00 TIP3 O +ATOM 60547 H1 TIP3 12094 21.548 31.729 -52.092 1.00 0.00 TIP3 H +ATOM 60548 H2 TIP3 12094 20.721 31.656 -50.828 1.00 0.00 TIP3 H +ATOM 60549 OH2 TIP3 12095 33.059 16.841 -64.772 1.00 0.00 TIP3 O +ATOM 60550 H1 TIP3 12095 32.149 16.962 -64.411 1.00 0.00 TIP3 H +ATOM 60551 H2 TIP3 12095 33.341 17.760 -64.905 1.00 0.00 TIP3 H +ATOM 60552 OH2 TIP3 12096 21.065 25.640 -62.584 1.00 0.00 TIP3 O +ATOM 60553 H1 TIP3 12096 20.754 26.407 -63.107 1.00 0.00 TIP3 H +ATOM 60554 H2 TIP3 12096 20.447 24.954 -62.847 1.00 0.00 TIP3 H +ATOM 60555 OH2 TIP3 12097 34.180 31.207 66.072 1.00 0.00 TIP3 O +ATOM 60556 H1 TIP3 12097 34.364 32.155 66.177 1.00 0.00 TIP3 H +ATOM 60557 H2 TIP3 12097 35.091 30.861 66.011 1.00 0.00 TIP3 H +ATOM 60558 OH2 TIP3 12098 17.141 28.059 -53.654 1.00 0.00 TIP3 O +ATOM 60559 H1 TIP3 12098 16.727 27.971 -54.526 1.00 0.00 TIP3 H +ATOM 60560 H2 TIP3 12098 17.263 27.110 -53.449 1.00 0.00 TIP3 H +ATOM 60561 OH2 TIP3 12099 16.925 30.782 -56.927 1.00 0.00 TIP3 O +ATOM 60562 H1 TIP3 12099 17.893 30.700 -56.961 1.00 0.00 TIP3 H +ATOM 60563 H2 TIP3 12099 16.815 31.605 -56.437 1.00 0.00 TIP3 H +ATOM 60564 OH2 TIP3 12100 35.163 31.531 -51.147 1.00 0.00 TIP3 O +ATOM 60565 H1 TIP3 12100 35.055 30.573 -51.218 1.00 0.00 TIP3 H +ATOM 60566 H2 TIP3 12100 34.261 31.768 -50.831 1.00 0.00 TIP3 H +ATOM 60567 OH2 TIP3 12101 26.108 31.060 -52.379 1.00 0.00 TIP3 O +ATOM 60568 H1 TIP3 12101 26.147 31.852 -51.800 1.00 0.00 TIP3 H +ATOM 60569 H2 TIP3 12101 25.248 30.659 -52.140 1.00 0.00 TIP3 H +ATOM 60570 OH2 TIP3 12102 26.475 34.757 -62.535 1.00 0.00 TIP3 O +ATOM 60571 H1 TIP3 12102 26.643 34.589 -63.482 1.00 0.00 TIP3 H +ATOM 60572 H2 TIP3 12102 26.662 35.688 -62.294 1.00 0.00 TIP3 H +ATOM 60573 OH2 TIP3 12103 20.202 33.660 -60.697 1.00 0.00 TIP3 O +ATOM 60574 H1 TIP3 12103 20.352 33.242 -59.819 1.00 0.00 TIP3 H +ATOM 60575 H2 TIP3 12103 19.352 33.255 -60.945 1.00 0.00 TIP3 H +ATOM 60576 OH2 TIP3 12104 29.481 33.999 -65.597 1.00 0.00 TIP3 O +ATOM 60577 H1 TIP3 12104 30.054 33.320 -66.042 1.00 0.00 TIP3 H +ATOM 60578 H2 TIP3 12104 29.652 33.786 -64.677 1.00 0.00 TIP3 H +ATOM 60579 OH2 TIP3 12105 29.088 34.248 -62.894 1.00 0.00 TIP3 O +ATOM 60580 H1 TIP3 12105 28.132 34.211 -62.679 1.00 0.00 TIP3 H +ATOM 60581 H2 TIP3 12105 29.293 33.382 -62.640 1.00 0.00 TIP3 H +ATOM 60582 OH2 TIP3 12106 32.444 22.964 -50.838 1.00 0.00 TIP3 O +ATOM 60583 H1 TIP3 12106 31.828 23.429 -51.424 1.00 0.00 TIP3 H +ATOM 60584 H2 TIP3 12106 32.204 22.045 -51.043 1.00 0.00 TIP3 H +ATOM 60585 OH2 TIP3 12107 19.453 29.366 -52.750 1.00 0.00 TIP3 O +ATOM 60586 H1 TIP3 12107 19.651 29.026 -51.849 1.00 0.00 TIP3 H +ATOM 60587 H2 TIP3 12107 18.573 28.986 -52.956 1.00 0.00 TIP3 H +ATOM 60588 OH2 TIP3 12108 22.130 17.868 -56.860 1.00 0.00 TIP3 O +ATOM 60589 H1 TIP3 12108 21.213 17.729 -57.173 1.00 0.00 TIP3 H +ATOM 60590 H2 TIP3 12108 22.009 18.630 -56.261 1.00 0.00 TIP3 H +ATOM 60591 OH2 TIP3 12109 26.744 17.583 -53.339 1.00 0.00 TIP3 O +ATOM 60592 H1 TIP3 12109 27.139 17.080 -52.613 1.00 0.00 TIP3 H +ATOM 60593 H2 TIP3 12109 25.778 17.425 -53.295 1.00 0.00 TIP3 H +ATOM 60594 OH2 TIP3 12110 30.104 21.444 -52.505 1.00 0.00 TIP3 O +ATOM 60595 H1 TIP3 12110 29.452 21.161 -51.809 1.00 0.00 TIP3 H +ATOM 60596 H2 TIP3 12110 29.799 22.339 -52.739 1.00 0.00 TIP3 H +ATOM 60597 OH2 TIP3 12111 30.844 26.185 65.811 1.00 0.00 TIP3 O +ATOM 60598 H1 TIP3 12111 30.759 26.089 64.846 1.00 0.00 TIP3 H +ATOM 60599 H2 TIP3 12111 31.659 26.724 65.819 1.00 0.00 TIP3 H +ATOM 60600 OH2 TIP3 12112 26.422 20.111 -66.015 1.00 0.00 TIP3 O +ATOM 60601 H1 TIP3 12112 26.092 20.168 -65.107 1.00 0.00 TIP3 H +ATOM 60602 H2 TIP3 12112 26.098 19.252 -66.268 1.00 0.00 TIP3 H +ATOM 60603 OH2 TIP3 12113 22.185 22.825 -55.528 1.00 0.00 TIP3 O +ATOM 60604 H1 TIP3 12113 21.499 22.866 -54.845 1.00 0.00 TIP3 H +ATOM 60605 H2 TIP3 12113 22.169 23.736 -55.902 1.00 0.00 TIP3 H +ATOM 60606 OH2 TIP3 12114 22.200 22.940 -60.711 1.00 0.00 TIP3 O +ATOM 60607 H1 TIP3 12114 21.244 22.752 -60.832 1.00 0.00 TIP3 H +ATOM 60608 H2 TIP3 12114 22.558 22.691 -61.584 1.00 0.00 TIP3 H +ATOM 60609 OH2 TIP3 12115 27.644 23.500 -61.971 1.00 0.00 TIP3 O +ATOM 60610 H1 TIP3 12115 27.343 24.364 -62.334 1.00 0.00 TIP3 H +ATOM 60611 H2 TIP3 12115 28.374 23.265 -62.569 1.00 0.00 TIP3 H +ATOM 60612 OH2 TIP3 12116 26.647 23.762 -50.322 1.00 0.00 TIP3 O +ATOM 60613 H1 TIP3 12116 26.265 22.864 -50.178 1.00 0.00 TIP3 H +ATOM 60614 H2 TIP3 12116 27.565 23.631 -50.009 1.00 0.00 TIP3 H +ATOM 60615 OH2 TIP3 12117 28.596 23.154 -58.915 1.00 0.00 TIP3 O +ATOM 60616 H1 TIP3 12117 28.413 23.595 -59.755 1.00 0.00 TIP3 H +ATOM 60617 H2 TIP3 12117 28.815 22.277 -59.337 1.00 0.00 TIP3 H +ATOM 60618 OH2 TIP3 12118 19.769 23.073 -53.906 1.00 0.00 TIP3 O +ATOM 60619 H1 TIP3 12118 20.021 23.442 -53.041 1.00 0.00 TIP3 H +ATOM 60620 H2 TIP3 12118 19.448 22.196 -53.646 1.00 0.00 TIP3 H +ATOM 60621 OH2 TIP3 12119 23.275 20.477 65.211 1.00 0.00 TIP3 O +ATOM 60622 H1 TIP3 12119 22.758 20.075 65.934 1.00 0.00 TIP3 H +ATOM 60623 H2 TIP3 12119 22.596 21.000 64.769 1.00 0.00 TIP3 H +ATOM 60624 OH2 TIP3 12120 16.508 20.193 -59.928 1.00 0.00 TIP3 O +ATOM 60625 H1 TIP3 12120 17.142 20.145 -59.173 1.00 0.00 TIP3 H +ATOM 60626 H2 TIP3 12120 17.006 19.752 -60.624 1.00 0.00 TIP3 H +ATOM 60627 OH2 TIP3 12121 18.116 20.693 -64.259 1.00 0.00 TIP3 O +ATOM 60628 H1 TIP3 12121 18.636 21.318 -64.830 1.00 0.00 TIP3 H +ATOM 60629 H2 TIP3 12121 17.697 21.292 -63.628 1.00 0.00 TIP3 H +ATOM 60630 OH2 TIP3 12122 28.096 24.666 -54.605 1.00 0.00 TIP3 O +ATOM 60631 H1 TIP3 12122 28.366 23.876 -55.138 1.00 0.00 TIP3 H +ATOM 60632 H2 TIP3 12122 27.625 24.187 -53.870 1.00 0.00 TIP3 H +ATOM 60633 OH2 TIP3 12123 24.787 20.510 -59.690 1.00 0.00 TIP3 O +ATOM 60634 H1 TIP3 12123 23.854 20.467 -59.417 1.00 0.00 TIP3 H +ATOM 60635 H2 TIP3 12123 25.249 20.258 -58.869 1.00 0.00 TIP3 H +ATOM 60636 OH2 TIP3 12124 19.556 22.045 -60.823 1.00 0.00 TIP3 O +ATOM 60637 H1 TIP3 12124 18.676 22.212 -61.204 1.00 0.00 TIP3 H +ATOM 60638 H2 TIP3 12124 19.807 21.175 -61.187 1.00 0.00 TIP3 H +ATOM 60639 OH2 TIP3 12125 23.181 22.021 -63.227 1.00 0.00 TIP3 O +ATOM 60640 H1 TIP3 12125 24.111 22.231 -62.995 1.00 0.00 TIP3 H +ATOM 60641 H2 TIP3 12125 22.903 22.723 -63.857 1.00 0.00 TIP3 H +ATOM 60642 OH2 TIP3 12126 29.142 20.076 -56.515 1.00 0.00 TIP3 O +ATOM 60643 H1 TIP3 12126 28.578 19.765 -55.759 1.00 0.00 TIP3 H +ATOM 60644 H2 TIP3 12126 28.845 19.416 -57.170 1.00 0.00 TIP3 H +ATOM 60645 OH2 TIP3 12127 21.925 23.333 -65.345 1.00 0.00 TIP3 O +ATOM 60646 H1 TIP3 12127 21.421 22.933 -66.067 1.00 0.00 TIP3 H +ATOM 60647 H2 TIP3 12127 22.682 23.565 -65.915 1.00 0.00 TIP3 H +ATOM 60648 OH2 TIP3 12128 32.328 35.375 -50.123 1.00 0.00 TIP3 O +ATOM 60649 H1 TIP3 12128 32.626 35.740 -50.970 1.00 0.00 TIP3 H +ATOM 60650 H2 TIP3 12128 33.036 35.724 -49.554 1.00 0.00 TIP3 H +ATOM 60651 OH2 TIP3 12129 19.999 27.868 -50.538 1.00 0.00 TIP3 O +ATOM 60652 H1 TIP3 12129 20.736 28.124 -49.950 1.00 0.00 TIP3 H +ATOM 60653 H2 TIP3 12129 19.245 27.888 -49.909 1.00 0.00 TIP3 H +ATOM 60654 OH2 TIP3 12130 25.974 23.255 -57.801 1.00 0.00 TIP3 O +ATOM 60655 H1 TIP3 12130 26.647 22.763 -58.287 1.00 0.00 TIP3 H +ATOM 60656 H2 TIP3 12130 25.836 22.717 -57.001 1.00 0.00 TIP3 H +ATOM 60657 OH2 TIP3 12131 20.979 19.406 -61.373 1.00 0.00 TIP3 O +ATOM 60658 H1 TIP3 12131 20.688 18.476 -61.335 1.00 0.00 TIP3 H +ATOM 60659 H2 TIP3 12131 21.801 19.334 -61.868 1.00 0.00 TIP3 H +ATOM 60660 OH2 TIP3 12132 24.686 21.713 -55.601 1.00 0.00 TIP3 O +ATOM 60661 H1 TIP3 12132 23.826 22.087 -55.329 1.00 0.00 TIP3 H +ATOM 60662 H2 TIP3 12132 25.163 21.748 -54.747 1.00 0.00 TIP3 H +ATOM 60663 OH2 TIP3 12133 25.250 27.411 -63.845 1.00 0.00 TIP3 O +ATOM 60664 H1 TIP3 12133 24.311 27.215 -64.036 1.00 0.00 TIP3 H +ATOM 60665 H2 TIP3 12133 25.154 27.968 -63.034 1.00 0.00 TIP3 H +ATOM 60666 OH2 TIP3 12134 32.483 27.051 -54.864 1.00 0.00 TIP3 O +ATOM 60667 H1 TIP3 12134 32.996 27.536 -55.539 1.00 0.00 TIP3 H +ATOM 60668 H2 TIP3 12134 31.606 27.029 -55.301 1.00 0.00 TIP3 H +ATOM 60669 OH2 TIP3 12135 29.041 20.557 -65.365 1.00 0.00 TIP3 O +ATOM 60670 H1 TIP3 12135 28.153 20.807 -65.679 1.00 0.00 TIP3 H +ATOM 60671 H2 TIP3 12135 29.423 21.409 -65.067 1.00 0.00 TIP3 H +ATOM 60672 OH2 TIP3 12136 26.645 28.181 -52.480 1.00 0.00 TIP3 O +ATOM 60673 H1 TIP3 12136 26.426 27.699 -51.669 1.00 0.00 TIP3 H +ATOM 60674 H2 TIP3 12136 26.436 29.094 -52.267 1.00 0.00 TIP3 H +ATOM 60675 OH2 TIP3 12137 29.806 22.593 -63.841 1.00 0.00 TIP3 O +ATOM 60676 H1 TIP3 12137 30.665 22.413 -63.404 1.00 0.00 TIP3 H +ATOM 60677 H2 TIP3 12137 29.949 23.422 -64.317 1.00 0.00 TIP3 H +ATOM 60678 OH2 TIP3 12138 20.369 27.229 -57.875 1.00 0.00 TIP3 O +ATOM 60679 H1 TIP3 12138 21.000 27.111 -58.616 1.00 0.00 TIP3 H +ATOM 60680 H2 TIP3 12138 20.429 26.387 -57.394 1.00 0.00 TIP3 H +ATOM 60681 OH2 TIP3 12139 27.395 29.261 -64.666 1.00 0.00 TIP3 O +ATOM 60682 H1 TIP3 12139 27.014 30.047 -64.225 1.00 0.00 TIP3 H +ATOM 60683 H2 TIP3 12139 26.695 28.621 -64.378 1.00 0.00 TIP3 H +ATOM 60684 OH2 TIP3 12140 17.359 25.597 -52.627 1.00 0.00 TIP3 O +ATOM 60685 H1 TIP3 12140 17.476 25.153 -51.762 1.00 0.00 TIP3 H +ATOM 60686 H2 TIP3 12140 16.719 25.017 -53.078 1.00 0.00 TIP3 H +ATOM 60687 OH2 TIP3 12141 24.393 25.257 -50.561 1.00 0.00 TIP3 O +ATOM 60688 H1 TIP3 12141 24.069 24.788 -51.340 1.00 0.00 TIP3 H +ATOM 60689 H2 TIP3 12141 25.265 24.824 -50.406 1.00 0.00 TIP3 H +ATOM 60690 OH2 TIP3 12142 29.069 30.551 -52.485 1.00 0.00 TIP3 O +ATOM 60691 H1 TIP3 12142 28.128 30.650 -52.705 1.00 0.00 TIP3 H +ATOM 60692 H2 TIP3 12142 29.015 30.794 -51.536 1.00 0.00 TIP3 H +ATOM 60693 OH2 TIP3 12143 34.627 22.672 -64.003 1.00 0.00 TIP3 O +ATOM 60694 H1 TIP3 12143 34.150 22.379 -64.812 1.00 0.00 TIP3 H +ATOM 60695 H2 TIP3 12143 34.837 23.578 -64.312 1.00 0.00 TIP3 H +ATOM 60696 OH2 TIP3 12144 34.676 28.517 -51.283 1.00 0.00 TIP3 O +ATOM 60697 H1 TIP3 12144 33.794 28.747 -51.655 1.00 0.00 TIP3 H +ATOM 60698 H2 TIP3 12144 35.237 28.503 -52.088 1.00 0.00 TIP3 H +ATOM 60699 OH2 TIP3 12145 32.916 31.499 -63.660 1.00 0.00 TIP3 O +ATOM 60700 H1 TIP3 12145 32.681 30.594 -63.435 1.00 0.00 TIP3 H +ATOM 60701 H2 TIP3 12145 33.306 31.388 -64.557 1.00 0.00 TIP3 H +ATOM 60702 OH2 TIP3 12146 30.244 26.325 -56.599 1.00 0.00 TIP3 O +ATOM 60703 H1 TIP3 12146 29.295 26.139 -56.693 1.00 0.00 TIP3 H +ATOM 60704 H2 TIP3 12146 30.626 25.535 -57.034 1.00 0.00 TIP3 H +ATOM 60705 OH2 TIP3 12147 22.634 30.728 -60.333 1.00 0.00 TIP3 O +ATOM 60706 H1 TIP3 12147 23.254 31.378 -60.710 1.00 0.00 TIP3 H +ATOM 60707 H2 TIP3 12147 21.850 30.897 -60.865 1.00 0.00 TIP3 H +ATOM 60708 OH2 TIP3 12148 18.512 25.540 -65.956 1.00 0.00 TIP3 O +ATOM 60709 H1 TIP3 12148 19.125 26.151 -65.504 1.00 0.00 TIP3 H +ATOM 60710 H2 TIP3 12148 17.651 25.815 -65.600 1.00 0.00 TIP3 H +ATOM 60711 OH2 TIP3 12149 24.005 28.117 -60.665 1.00 0.00 TIP3 O +ATOM 60712 H1 TIP3 12149 23.903 29.063 -60.917 1.00 0.00 TIP3 H +ATOM 60713 H2 TIP3 12149 23.125 27.813 -60.413 1.00 0.00 TIP3 H +ATOM 60714 OH2 TIP3 12150 24.579 32.530 -54.509 1.00 0.00 TIP3 O +ATOM 60715 H1 TIP3 12150 25.073 33.292 -54.829 1.00 0.00 TIP3 H +ATOM 60716 H2 TIP3 12150 25.202 32.133 -53.873 1.00 0.00 TIP3 H +ATOM 60717 OH2 TIP3 12151 22.829 33.365 -61.456 1.00 0.00 TIP3 O +ATOM 60718 H1 TIP3 12151 21.870 33.409 -61.243 1.00 0.00 TIP3 H +ATOM 60719 H2 TIP3 12151 23.179 34.175 -61.050 1.00 0.00 TIP3 H +ATOM 60720 OH2 TIP3 12152 28.070 28.473 -54.955 1.00 0.00 TIP3 O +ATOM 60721 H1 TIP3 12152 27.774 28.290 -54.036 1.00 0.00 TIP3 H +ATOM 60722 H2 TIP3 12152 28.710 27.751 -55.102 1.00 0.00 TIP3 H +ATOM 60723 OH2 TIP3 12153 30.370 29.568 -65.800 1.00 0.00 TIP3 O +ATOM 60724 H1 TIP3 12153 30.704 29.071 -65.029 1.00 0.00 TIP3 H +ATOM 60725 H2 TIP3 12153 29.422 29.379 -65.693 1.00 0.00 TIP3 H +ATOM 60726 OH2 TIP3 12154 30.896 33.128 -52.459 1.00 0.00 TIP3 O +ATOM 60727 H1 TIP3 12154 30.260 32.535 -52.903 1.00 0.00 TIP3 H +ATOM 60728 H2 TIP3 12154 31.159 33.737 -53.169 1.00 0.00 TIP3 H +ATOM 60729 OH2 TIP3 12155 34.949 33.951 -65.526 1.00 0.00 TIP3 O +ATOM 60730 H1 TIP3 12155 35.638 34.612 -65.727 1.00 0.00 TIP3 H +ATOM 60731 H2 TIP3 12155 34.205 34.562 -65.317 1.00 0.00 TIP3 H +ATOM 60732 OH2 TIP3 12156 18.993 20.338 -53.078 1.00 0.00 TIP3 O +ATOM 60733 H1 TIP3 12156 18.089 20.698 -53.067 1.00 0.00 TIP3 H +ATOM 60734 H2 TIP3 12156 18.900 19.505 -52.588 1.00 0.00 TIP3 H +ATOM 60735 OH2 TIP3 12157 31.223 28.260 -63.532 1.00 0.00 TIP3 O +ATOM 60736 H1 TIP3 12157 30.994 27.409 -63.099 1.00 0.00 TIP3 H +ATOM 60737 H2 TIP3 12157 32.198 28.211 -63.462 1.00 0.00 TIP3 H +ATOM 60738 OH2 TIP3 12158 18.595 32.100 -54.648 1.00 0.00 TIP3 O +ATOM 60739 H1 TIP3 12158 18.952 31.200 -54.630 1.00 0.00 TIP3 H +ATOM 60740 H2 TIP3 12158 18.869 32.428 -53.784 1.00 0.00 TIP3 H +ATOM 60741 OH2 TIP3 12159 24.383 30.700 64.788 1.00 0.00 TIP3 O +ATOM 60742 H1 TIP3 12159 24.996 30.018 64.444 1.00 0.00 TIP3 H +ATOM 60743 H2 TIP3 12159 24.174 30.358 65.683 1.00 0.00 TIP3 H +ATOM 60744 OH2 TIP3 12160 23.379 30.138 -64.872 1.00 0.00 TIP3 O +ATOM 60745 H1 TIP3 12160 23.739 29.684 -64.096 1.00 0.00 TIP3 H +ATOM 60746 H2 TIP3 12160 23.421 31.071 -64.569 1.00 0.00 TIP3 H +ATOM 60747 OH2 TIP3 12161 19.889 27.412 -64.380 1.00 0.00 TIP3 O +ATOM 60748 H1 TIP3 12161 19.169 27.864 -63.894 1.00 0.00 TIP3 H +ATOM 60749 H2 TIP3 12161 20.408 28.176 -64.698 1.00 0.00 TIP3 H +ATOM 60750 OH2 TIP3 12162 27.784 20.109 -54.151 1.00 0.00 TIP3 O +ATOM 60751 H1 TIP3 12162 28.441 20.176 -53.455 1.00 0.00 TIP3 H +ATOM 60752 H2 TIP3 12162 27.335 19.274 -53.895 1.00 0.00 TIP3 H +ATOM 60753 OH2 TIP3 12163 28.301 19.772 -62.943 1.00 0.00 TIP3 O +ATOM 60754 H1 TIP3 12163 28.693 20.111 -63.769 1.00 0.00 TIP3 H +ATOM 60755 H2 TIP3 12163 29.065 19.944 -62.360 1.00 0.00 TIP3 H +ATOM 60756 OH2 TIP3 12164 26.383 32.276 -64.102 1.00 0.00 TIP3 O +ATOM 60757 H1 TIP3 12164 25.403 32.185 -64.053 1.00 0.00 TIP3 H +ATOM 60758 H2 TIP3 12164 26.515 32.330 -65.053 1.00 0.00 TIP3 H +ATOM 60759 OH2 TIP3 12165 25.664 21.446 -62.203 1.00 0.00 TIP3 O +ATOM 60760 H1 TIP3 12165 26.456 22.030 -62.163 1.00 0.00 TIP3 H +ATOM 60761 H2 TIP3 12165 25.458 21.291 -61.258 1.00 0.00 TIP3 H +ATOM 60762 OH2 TIP3 12166 27.088 22.897 -52.981 1.00 0.00 TIP3 O +ATOM 60763 H1 TIP3 12166 26.444 23.094 -52.276 1.00 0.00 TIP3 H +ATOM 60764 H2 TIP3 12166 26.895 21.938 -53.107 1.00 0.00 TIP3 H +ATOM 60765 OH2 TIP3 12167 26.480 18.545 -61.415 1.00 0.00 TIP3 O +ATOM 60766 H1 TIP3 12167 26.283 19.099 -60.628 1.00 0.00 TIP3 H +ATOM 60767 H2 TIP3 12167 27.266 19.057 -61.751 1.00 0.00 TIP3 H +ATOM 60768 OH2 TIP3 12168 23.517 32.810 -64.120 1.00 0.00 TIP3 O +ATOM 60769 H1 TIP3 12168 23.668 33.583 -64.700 1.00 0.00 TIP3 H +ATOM 60770 H2 TIP3 12168 23.283 33.200 -63.247 1.00 0.00 TIP3 H +ATOM 60771 OH2 TIP3 12169 22.246 19.617 -64.644 1.00 0.00 TIP3 O +ATOM 60772 H1 TIP3 12169 22.097 20.476 -64.198 1.00 0.00 TIP3 H +ATOM 60773 H2 TIP3 12169 23.143 19.424 -64.334 1.00 0.00 TIP3 H +ATOM 60774 OH2 TIP3 12170 32.424 20.298 -52.149 1.00 0.00 TIP3 O +ATOM 60775 H1 TIP3 12170 31.503 20.635 -52.289 1.00 0.00 TIP3 H +ATOM 60776 H2 TIP3 12170 32.710 20.287 -53.074 1.00 0.00 TIP3 H +ATOM 60777 OH2 TIP3 12171 31.065 24.106 -58.175 1.00 0.00 TIP3 O +ATOM 60778 H1 TIP3 12171 30.237 23.653 -58.431 1.00 0.00 TIP3 H +ATOM 60779 H2 TIP3 12171 31.551 23.408 -57.675 1.00 0.00 TIP3 H +ATOM 60780 OH2 TIP3 12172 20.480 29.996 -65.481 1.00 0.00 TIP3 O +ATOM 60781 H1 TIP3 12172 21.179 30.609 -65.205 1.00 0.00 TIP3 H +ATOM 60782 H2 TIP3 12172 20.941 29.530 -66.215 1.00 0.00 TIP3 H +ATOM 60783 OH2 TIP3 12173 18.604 22.867 66.313 1.00 0.00 TIP3 O +ATOM 60784 H1 TIP3 12173 18.928 23.772 66.126 1.00 0.00 TIP3 H +ATOM 60785 H2 TIP3 12173 18.217 22.706 65.428 1.00 0.00 TIP3 H +ATOM 60786 OH2 TIP3 12174 32.253 33.578 -55.985 1.00 0.00 TIP3 O +ATOM 60787 H1 TIP3 12174 32.150 34.322 -56.621 1.00 0.00 TIP3 H +ATOM 60788 H2 TIP3 12174 33.234 33.461 -56.050 1.00 0.00 TIP3 H +ATOM 60789 OH2 TIP3 12175 19.561 17.513 -57.657 1.00 0.00 TIP3 O +ATOM 60790 H1 TIP3 12175 19.424 17.489 -58.625 1.00 0.00 TIP3 H +ATOM 60791 H2 TIP3 12175 19.222 16.631 -57.393 1.00 0.00 TIP3 H +ATOM 60792 OH2 TIP3 12176 18.572 31.413 -61.503 1.00 0.00 TIP3 O +ATOM 60793 H1 TIP3 12176 17.692 31.805 -61.582 1.00 0.00 TIP3 H +ATOM 60794 H2 TIP3 12176 18.993 31.844 -62.256 1.00 0.00 TIP3 H +ATOM 60795 OH2 TIP3 12177 17.719 34.064 -50.268 1.00 0.00 TIP3 O +ATOM 60796 H1 TIP3 12177 18.345 33.905 -49.532 1.00 0.00 TIP3 H +ATOM 60797 H2 TIP3 12177 17.367 33.166 -50.421 1.00 0.00 TIP3 H +ATOM 60798 OH2 TIP3 12178 22.468 33.005 -48.683 1.00 0.00 TIP3 O +ATOM 60799 H1 TIP3 12178 23.174 32.468 -48.288 1.00 0.00 TIP3 H +ATOM 60800 H2 TIP3 12178 22.427 32.662 -49.593 1.00 0.00 TIP3 H +ATOM 60801 OH2 TIP3 12179 26.051 32.575 65.552 1.00 0.00 TIP3 O +ATOM 60802 H1 TIP3 12179 25.391 31.890 65.292 1.00 0.00 TIP3 H +ATOM 60803 H2 TIP3 12179 26.829 32.064 65.290 1.00 0.00 TIP3 H +ATOM 60804 OH2 TIP3 12180 28.929 31.384 -49.886 1.00 0.00 TIP3 O +ATOM 60805 H1 TIP3 12180 28.603 30.504 -49.573 1.00 0.00 TIP3 H +ATOM 60806 H2 TIP3 12180 29.696 31.512 -49.292 1.00 0.00 TIP3 H +ATOM 60807 OH2 TIP3 12181 31.207 32.234 65.569 1.00 0.00 TIP3 O +ATOM 60808 H1 TIP3 12181 31.412 31.293 65.707 1.00 0.00 TIP3 H +ATOM 60809 H2 TIP3 12181 31.686 32.390 64.744 1.00 0.00 TIP3 H +ATOM 60810 OH2 TIP3 12182 17.624 27.817 -49.235 1.00 0.00 TIP3 O +ATOM 60811 H1 TIP3 12182 17.773 26.899 -49.527 1.00 0.00 TIP3 H +ATOM 60812 H2 TIP3 12182 16.916 28.095 -49.840 1.00 0.00 TIP3 H +ATOM 60813 OH2 TIP3 12183 21.826 28.175 65.183 1.00 0.00 TIP3 O +ATOM 60814 H1 TIP3 12183 22.000 27.327 65.621 1.00 0.00 TIP3 H +ATOM 60815 H2 TIP3 12183 22.321 28.111 64.350 1.00 0.00 TIP3 H +ATOM 60816 OH2 TIP3 12184 24.345 27.883 -49.875 1.00 0.00 TIP3 O +ATOM 60817 H1 TIP3 12184 24.038 28.165 -50.758 1.00 0.00 TIP3 H +ATOM 60818 H2 TIP3 12184 24.453 26.901 -49.956 1.00 0.00 TIP3 H +ATOM 60819 OH2 TIP3 12185 26.718 29.186 65.041 1.00 0.00 TIP3 O +ATOM 60820 H1 TIP3 12185 27.030 29.295 65.963 1.00 0.00 TIP3 H +ATOM 60821 H2 TIP3 12185 27.189 28.367 64.834 1.00 0.00 TIP3 H +ATOM 60822 OH2 TIP3 12186 30.067 27.703 -52.536 1.00 0.00 TIP3 O +ATOM 60823 H1 TIP3 12186 30.861 28.273 -52.478 1.00 0.00 TIP3 H +ATOM 60824 H2 TIP3 12186 29.360 28.349 -52.417 1.00 0.00 TIP3 H +ATOM 60825 OH2 TIP3 12187 18.570 25.070 -49.860 1.00 0.00 TIP3 O +ATOM 60826 H1 TIP3 12187 19.030 24.225 -49.940 1.00 0.00 TIP3 H +ATOM 60827 H2 TIP3 12187 18.382 25.096 -48.908 1.00 0.00 TIP3 H +ATOM 60828 OH2 TIP3 12188 23.123 26.170 -64.889 1.00 0.00 TIP3 O +ATOM 60829 H1 TIP3 12188 22.708 25.650 -64.187 1.00 0.00 TIP3 H +ATOM 60830 H2 TIP3 12188 23.556 25.488 -65.453 1.00 0.00 TIP3 H +ATOM 60831 OH2 TIP3 12189 22.485 24.022 -52.533 1.00 0.00 TIP3 O +ATOM 60832 H1 TIP3 12189 21.901 24.753 -52.279 1.00 0.00 TIP3 H +ATOM 60833 H2 TIP3 12189 22.929 24.379 -53.321 1.00 0.00 TIP3 H +ATOM 60834 OH2 TIP3 12190 24.350 24.459 65.658 1.00 0.00 TIP3 O +ATOM 60835 H1 TIP3 12190 24.102 24.244 64.743 1.00 0.00 TIP3 H +ATOM 60836 H2 TIP3 12190 25.333 24.457 65.692 1.00 0.00 TIP3 H +ATOM 60837 OH2 TIP3 12191 27.328 26.945 -49.437 1.00 0.00 TIP3 O +ATOM 60838 H1 TIP3 12191 28.278 26.706 -49.491 1.00 0.00 TIP3 H +ATOM 60839 H2 TIP3 12191 27.148 26.145 -48.889 1.00 0.00 TIP3 H +ATOM 60840 OH2 TIP3 12192 33.301 27.043 65.267 1.00 0.00 TIP3 O +ATOM 60841 H1 TIP3 12192 33.360 26.564 64.425 1.00 0.00 TIP3 H +ATOM 60842 H2 TIP3 12192 33.654 27.906 65.007 1.00 0.00 TIP3 H +ATOM 60843 OH2 TIP3 12193 22.438 21.359 -51.509 1.00 0.00 TIP3 O +ATOM 60844 H1 TIP3 12193 23.083 20.758 -51.948 1.00 0.00 TIP3 H +ATOM 60845 H2 TIP3 12193 22.787 22.181 -51.911 1.00 0.00 TIP3 H +ATOM 60846 OH2 TIP3 12194 23.163 19.401 -54.316 1.00 0.00 TIP3 O +ATOM 60847 H1 TIP3 12194 23.756 20.145 -54.541 1.00 0.00 TIP3 H +ATOM 60848 H2 TIP3 12194 22.261 19.753 -54.404 1.00 0.00 TIP3 H +ATOM 60849 OH2 TIP3 12195 24.824 25.270 -53.704 1.00 0.00 TIP3 O +ATOM 60850 H1 TIP3 12195 25.615 25.118 -54.230 1.00 0.00 TIP3 H +ATOM 60851 H2 TIP3 12195 24.450 26.093 -54.059 1.00 0.00 TIP3 H +ATOM 60852 OH2 TIP3 12196 29.446 22.331 -49.037 1.00 0.00 TIP3 O +ATOM 60853 H1 TIP3 12196 29.922 21.593 -48.680 1.00 0.00 TIP3 H +ATOM 60854 H2 TIP3 12196 29.847 23.155 -48.674 1.00 0.00 TIP3 H +ATOM 60855 OH2 TIP3 12197 30.640 25.821 -50.621 1.00 0.00 TIP3 O +ATOM 60856 H1 TIP3 12197 30.350 26.542 -51.204 1.00 0.00 TIP3 H +ATOM 60857 H2 TIP3 12197 31.604 25.821 -50.742 1.00 0.00 TIP3 H +ATOM 60858 OH2 TIP3 12198 21.247 22.715 -49.623 1.00 0.00 TIP3 O +ATOM 60859 H1 TIP3 12198 20.550 22.044 -49.742 1.00 0.00 TIP3 H +ATOM 60860 H2 TIP3 12198 21.927 22.288 -50.186 1.00 0.00 TIP3 H +ATOM 60861 OH2 TIP3 12199 24.073 17.168 -53.428 1.00 0.00 TIP3 O +ATOM 60862 H1 TIP3 12199 23.956 18.140 -53.603 1.00 0.00 TIP3 H +ATOM 60863 H2 TIP3 12199 23.418 16.855 -54.067 1.00 0.00 TIP3 H +ATOM 60864 OH2 TIP3 12200 25.363 21.568 -49.682 1.00 0.00 TIP3 O +ATOM 60865 H1 TIP3 12200 24.917 21.262 -48.877 1.00 0.00 TIP3 H +ATOM 60866 H2 TIP3 12200 24.777 21.298 -50.421 1.00 0.00 TIP3 H +ATOM 60867 OH2 TIP3 12201 28.089 20.529 -50.856 1.00 0.00 TIP3 O +ATOM 60868 H1 TIP3 12201 27.151 20.768 -50.739 1.00 0.00 TIP3 H +ATOM 60869 H2 TIP3 12201 28.320 20.091 -50.017 1.00 0.00 TIP3 H +ATOM 60870 OH2 TIP3 12202 29.702 19.260 -48.899 1.00 0.00 TIP3 O +ATOM 60871 H1 TIP3 12202 29.615 18.291 -48.850 1.00 0.00 TIP3 H +ATOM 60872 H2 TIP3 12202 29.416 19.603 -48.029 1.00 0.00 TIP3 H +ATOM 60873 OH2 TIP3 12203 19.445 20.598 -49.768 1.00 0.00 TIP3 O +ATOM 60874 H1 TIP3 12203 19.712 19.860 -50.349 1.00 0.00 TIP3 H +ATOM 60875 H2 TIP3 12203 19.316 20.159 -48.904 1.00 0.00 TIP3 H +ATOM 60876 OH2 TIP3 12204 24.307 16.565 -50.783 1.00 0.00 TIP3 O +ATOM 60877 H1 TIP3 12204 24.964 15.844 -50.800 1.00 0.00 TIP3 H +ATOM 60878 H2 TIP3 12204 24.241 16.753 -51.744 1.00 0.00 TIP3 H +ATOM 60879 OH2 TIP3 12205 24.679 18.124 -48.650 1.00 0.00 TIP3 O +ATOM 60880 H1 TIP3 12205 24.498 17.691 -49.520 1.00 0.00 TIP3 H +ATOM 60881 H2 TIP3 12205 24.124 18.932 -48.742 1.00 0.00 TIP3 H +ATOM 60882 OH2 TIP3 12206 24.039 34.826 -65.668 1.00 0.00 TIP3 O +ATOM 60883 H1 TIP3 12206 24.989 34.590 -65.764 1.00 0.00 TIP3 H +ATOM 60884 H2 TIP3 12206 23.942 35.651 -66.123 1.00 0.00 TIP3 H +ATOM 60885 OH2 TIP3 12207 17.711 29.531 66.250 1.00 0.00 TIP3 O +ATOM 60886 H1 TIP3 12207 18.624 29.837 66.415 1.00 0.00 TIP3 H +ATOM 60887 H2 TIP3 12207 17.831 29.164 65.376 1.00 0.00 TIP3 H +ATOM 60888 OH2 TIP3 12208 16.526 35.048 -61.127 1.00 0.00 TIP3 O +ATOM 60889 H1 TIP3 12208 15.747 34.607 -61.543 1.00 0.00 TIP3 H +ATOM 60890 H2 TIP3 12208 16.735 34.424 -60.400 1.00 0.00 TIP3 H +ATOM 60891 OH2 TIP3 12209 17.276 33.244 -59.183 1.00 0.00 TIP3 O +ATOM 60892 H1 TIP3 12209 16.931 32.356 -58.996 1.00 0.00 TIP3 H +ATOM 60893 H2 TIP3 12209 17.535 33.548 -58.298 1.00 0.00 TIP3 H +ATOM 60894 OH2 TIP3 12210 34.777 34.141 -56.372 1.00 0.00 TIP3 O +ATOM 60895 H1 TIP3 12210 34.877 34.171 -55.401 1.00 0.00 TIP3 H +ATOM 60896 H2 TIP3 12210 35.594 34.619 -56.597 1.00 0.00 TIP3 H +ATOM 60897 OH2 TIP3 12211 34.331 33.605 -53.350 1.00 0.00 TIP3 O +ATOM 60898 H1 TIP3 12211 33.931 32.796 -53.721 1.00 0.00 TIP3 H +ATOM 60899 H2 TIP3 12211 34.851 33.200 -52.634 1.00 0.00 TIP3 H +ATOM 60900 OH2 TIP3 12212 32.817 29.331 -48.663 1.00 0.00 TIP3 O +ATOM 60901 H1 TIP3 12212 31.912 29.306 -48.291 1.00 0.00 TIP3 H +ATOM 60902 H2 TIP3 12212 33.207 30.108 -48.218 1.00 0.00 TIP3 H +ATOM 60903 OH2 TIP3 12213 34.144 27.663 -63.279 1.00 0.00 TIP3 O +ATOM 60904 H1 TIP3 12213 34.993 28.085 -63.050 1.00 0.00 TIP3 H +ATOM 60905 H2 TIP3 12213 34.107 27.008 -62.546 1.00 0.00 TIP3 H +ATOM 60906 OH2 TIP3 12214 34.456 25.774 -61.342 1.00 0.00 TIP3 O +ATOM 60907 H1 TIP3 12214 33.715 25.223 -60.983 1.00 0.00 TIP3 H +ATOM 60908 H2 TIP3 12214 35.054 25.879 -60.582 1.00 0.00 TIP3 H +ATOM 60909 OH2 TIP3 12215 34.273 28.434 -56.370 1.00 0.00 TIP3 O +ATOM 60910 H1 TIP3 12215 35.060 27.983 -56.731 1.00 0.00 TIP3 H +ATOM 60911 H2 TIP3 12215 34.508 29.371 -56.521 1.00 0.00 TIP3 H +ATOM 60912 OH2 TIP3 12216 32.829 31.358 -54.122 1.00 0.00 TIP3 O +ATOM 60913 H1 TIP3 12216 32.182 31.652 -53.460 1.00 0.00 TIP3 H +ATOM 60914 H2 TIP3 12216 32.274 30.895 -54.762 1.00 0.00 TIP3 H +ATOM 60915 OH2 TIP3 12217 34.847 25.627 -65.022 1.00 0.00 TIP3 O +ATOM 60916 H1 TIP3 12217 34.163 25.989 -65.609 1.00 0.00 TIP3 H +ATOM 60917 H2 TIP3 12217 34.768 26.275 -64.294 1.00 0.00 TIP3 H +ATOM 60918 OH2 TIP3 12218 33.274 22.652 65.927 1.00 0.00 TIP3 O +ATOM 60919 H1 TIP3 12218 33.391 23.334 65.250 1.00 0.00 TIP3 H +ATOM 60920 H2 TIP3 12218 33.051 21.837 65.426 1.00 0.00 TIP3 H +ATOM 60921 OH2 TIP3 12219 32.366 24.212 -60.734 1.00 0.00 TIP3 O +ATOM 60922 H1 TIP3 12219 32.182 23.261 -60.830 1.00 0.00 TIP3 H +ATOM 60923 H2 TIP3 12219 32.026 24.404 -59.836 1.00 0.00 TIP3 H +ATOM 60924 OH2 TIP3 12220 17.353 26.318 -56.689 1.00 0.00 TIP3 O +ATOM 60925 H1 TIP3 12220 17.507 26.221 -57.653 1.00 0.00 TIP3 H +ATOM 60926 H2 TIP3 12220 18.248 26.103 -56.356 1.00 0.00 TIP3 H +ATOM 60927 OH2 TIP3 12221 33.203 26.209 -51.060 1.00 0.00 TIP3 O +ATOM 60928 H1 TIP3 12221 33.796 25.436 -50.940 1.00 0.00 TIP3 H +ATOM 60929 H2 TIP3 12221 33.820 26.967 -51.068 1.00 0.00 TIP3 H +ATOM 60930 OH2 TIP3 12222 34.761 24.059 -50.349 1.00 0.00 TIP3 O +ATOM 60931 H1 TIP3 12222 33.870 23.684 -50.555 1.00 0.00 TIP3 H +ATOM 60932 H2 TIP3 12222 35.302 23.264 -50.521 1.00 0.00 TIP3 H +ATOM 60933 OH2 TIP3 12223 32.318 20.333 65.157 1.00 0.00 TIP3 O +ATOM 60934 H1 TIP3 12223 33.031 19.824 65.610 1.00 0.00 TIP3 H +ATOM 60935 H2 TIP3 12223 31.641 19.655 65.038 1.00 0.00 TIP3 H +ATOM 60936 OH2 TIP3 12224 32.015 21.841 -62.453 1.00 0.00 TIP3 O +ATOM 60937 H1 TIP3 12224 32.222 20.926 -62.166 1.00 0.00 TIP3 H +ATOM 60938 H2 TIP3 12224 32.889 22.148 -62.736 1.00 0.00 TIP3 H +ATOM 60939 OH2 TIP3 12225 32.674 22.373 -56.817 1.00 0.00 TIP3 O +ATOM 60940 H1 TIP3 12225 33.634 22.585 -56.847 1.00 0.00 TIP3 H +ATOM 60941 H2 TIP3 12225 32.491 22.500 -55.878 1.00 0.00 TIP3 H +ATOM 60942 OH2 TIP3 12226 32.734 23.048 -54.113 1.00 0.00 TIP3 O +ATOM 60943 H1 TIP3 12226 31.846 23.328 -53.786 1.00 0.00 TIP3 H +ATOM 60944 H2 TIP3 12226 33.145 23.907 -54.351 1.00 0.00 TIP3 H +ATOM 60945 OH2 TIP3 12227 16.988 21.610 -50.514 1.00 0.00 TIP3 O +ATOM 60946 H1 TIP3 12227 17.921 21.359 -50.346 1.00 0.00 TIP3 H +ATOM 60947 H2 TIP3 12227 16.509 20.780 -50.301 1.00 0.00 TIP3 H +ATOM 60948 OH2 TIP3 12228 35.034 17.148 -48.761 1.00 0.00 TIP3 O +ATOM 60949 H1 TIP3 12228 35.374 16.473 -49.377 1.00 0.00 TIP3 H +ATOM 60950 H2 TIP3 12228 35.060 17.945 -49.331 1.00 0.00 TIP3 H +ATOM 60951 OH2 TIP3 12229 33.140 18.788 -62.605 1.00 0.00 TIP3 O +ATOM 60952 H1 TIP3 12229 33.034 18.779 -61.621 1.00 0.00 TIP3 H +ATOM 60953 H2 TIP3 12229 32.197 18.564 -62.758 1.00 0.00 TIP3 H +ATOM 60954 OH2 TIP3 12230 18.164 19.908 -57.690 1.00 0.00 TIP3 O +ATOM 60955 H1 TIP3 12230 18.615 19.067 -57.457 1.00 0.00 TIP3 H +ATOM 60956 H2 TIP3 12230 18.766 20.576 -57.330 1.00 0.00 TIP3 H +ATOM 60957 OH2 TIP3 12231 16.407 22.927 -56.724 1.00 0.00 TIP3 O +ATOM 60958 H1 TIP3 12231 17.036 22.632 -57.413 1.00 0.00 TIP3 H +ATOM 60959 H2 TIP3 12231 16.912 23.690 -56.411 1.00 0.00 TIP3 H +ATOM 60960 OH2 TIP3 12232 34.516 19.239 -50.407 1.00 0.00 TIP3 O +ATOM 60961 H1 TIP3 12232 33.584 19.542 -50.430 1.00 0.00 TIP3 H +ATOM 60962 H2 TIP3 12232 34.482 18.681 -51.199 1.00 0.00 TIP3 H +ATOM 60963 OH2 TIP3 12233 34.403 19.267 -65.905 1.00 0.00 TIP3 O +ATOM 60964 H1 TIP3 12233 34.881 18.462 -66.188 1.00 0.00 TIP3 H +ATOM 60965 H2 TIP3 12233 35.199 19.725 -65.580 1.00 0.00 TIP3 H +ATOM 60966 OH2 TIP3 12234 16.703 18.985 -62.784 1.00 0.00 TIP3 O +ATOM 60967 H1 TIP3 12234 15.851 19.429 -62.635 1.00 0.00 TIP3 H +ATOM 60968 H2 TIP3 12234 17.265 19.620 -63.252 1.00 0.00 TIP3 H +ATOM 60969 OH2 TIP3 12235 31.640 34.054 -60.593 1.00 0.00 TIP3 O +ATOM 60970 H1 TIP3 12235 32.290 33.912 -61.321 1.00 0.00 TIP3 H +ATOM 60971 H2 TIP3 12235 32.069 34.795 -60.113 1.00 0.00 TIP3 H +ATOM 60972 OH2 TIP3 12236 16.753 17.804 -54.334 1.00 0.00 TIP3 O +ATOM 60973 H1 TIP3 12236 16.103 17.607 -53.632 1.00 0.00 TIP3 H +ATOM 60974 H2 TIP3 12236 16.287 18.482 -54.858 1.00 0.00 TIP3 H +ATOM 60975 OH2 TIP3 12237 19.032 30.983 -50.155 1.00 0.00 TIP3 O +ATOM 60976 H1 TIP3 12237 18.195 31.227 -50.589 1.00 0.00 TIP3 H +ATOM 60977 H2 TIP3 12237 18.770 30.902 -49.233 1.00 0.00 TIP3 H +ATOM 60978 OH2 TIP3 12238 21.899 32.026 -53.855 1.00 0.00 TIP3 O +ATOM 60979 H1 TIP3 12238 21.634 32.929 -54.102 1.00 0.00 TIP3 H +ATOM 60980 H2 TIP3 12238 22.830 32.070 -54.155 1.00 0.00 TIP3 H +ATOM 60981 OH2 TIP3 12239 26.192 33.427 -50.991 1.00 0.00 TIP3 O +ATOM 60982 H1 TIP3 12239 26.250 33.067 -50.073 1.00 0.00 TIP3 H +ATOM 60983 H2 TIP3 12239 27.115 33.728 -51.139 1.00 0.00 TIP3 H +ATOM 60984 OH2 TIP3 12240 28.552 34.568 -51.367 1.00 0.00 TIP3 O +ATOM 60985 H1 TIP3 12240 29.306 33.993 -51.572 1.00 0.00 TIP3 H +ATOM 60986 H2 TIP3 12240 28.905 35.058 -50.583 1.00 0.00 TIP3 H +ATOM 60987 OH2 TIP3 12241 33.497 17.311 -52.519 1.00 0.00 TIP3 O +ATOM 60988 H1 TIP3 12241 32.681 17.616 -52.953 1.00 0.00 TIP3 H +ATOM 60989 H2 TIP3 12241 33.659 16.480 -53.019 1.00 0.00 TIP3 H +ATOM 60990 OH2 TIP3 12242 19.286 35.178 -53.877 1.00 0.00 TIP3 O +ATOM 60991 H1 TIP3 12242 18.609 35.766 -54.247 1.00 0.00 TIP3 H +ATOM 60992 H2 TIP3 12242 19.038 35.132 -52.944 1.00 0.00 TIP3 H +ATOM 60993 OH2 TIP3 12243 21.766 34.776 -54.814 1.00 0.00 TIP3 O +ATOM 60994 H1 TIP3 12243 20.904 35.008 -54.403 1.00 0.00 TIP3 H +ATOM 60995 H2 TIP3 12243 21.742 35.362 -55.584 1.00 0.00 TIP3 H +ATOM 60996 OH2 TIP3 12244 26.577 34.784 -55.637 1.00 0.00 TIP3 O +ATOM 60997 H1 TIP3 12244 26.025 35.245 -56.302 1.00 0.00 TIP3 H +ATOM 60998 H2 TIP3 12244 26.526 35.401 -54.887 1.00 0.00 TIP3 H +ATOM 60999 OH2 TIP3 12245 28.762 33.401 -54.637 1.00 0.00 TIP3 O +ATOM 61000 H1 TIP3 12245 27.927 33.698 -55.059 1.00 0.00 TIP3 H +ATOM 61001 H2 TIP3 12245 29.347 34.118 -54.893 1.00 0.00 TIP3 H +ATOM 61002 OH2 TIP3 12246 31.199 35.249 -54.334 1.00 0.00 TIP3 O +ATOM 61003 H1 TIP3 12246 31.407 36.179 -54.613 1.00 0.00 TIP3 H +ATOM 61004 H2 TIP3 12246 31.610 34.754 -55.073 1.00 0.00 TIP3 H +ATOM 61005 OH2 TIP3 12247 18.808 33.897 -56.922 1.00 0.00 TIP3 O +ATOM 61006 H1 TIP3 12247 18.734 33.406 -56.078 1.00 0.00 TIP3 H +ATOM 61007 H2 TIP3 12247 19.619 33.506 -57.316 1.00 0.00 TIP3 H +ATOM 61008 OH2 TIP3 12248 20.863 32.620 -58.249 1.00 0.00 TIP3 O +ATOM 61009 H1 TIP3 12248 20.726 31.677 -58.024 1.00 0.00 TIP3 H +ATOM 61010 H2 TIP3 12248 21.741 32.774 -57.844 1.00 0.00 TIP3 H +ATOM 61011 OH2 TIP3 12249 23.494 33.091 -57.399 1.00 0.00 TIP3 O +ATOM 61012 H1 TIP3 12249 23.627 32.157 -57.653 1.00 0.00 TIP3 H +ATOM 61013 H2 TIP3 12249 23.509 33.049 -56.428 1.00 0.00 TIP3 H +ATOM 61014 OH2 TIP3 12250 26.803 18.723 -58.457 1.00 0.00 TIP3 O +ATOM 61015 H1 TIP3 12250 26.322 18.088 -57.905 1.00 0.00 TIP3 H +ATOM 61016 H2 TIP3 12250 27.570 18.202 -58.720 1.00 0.00 TIP3 H +ATOM 61017 OH2 TIP3 12251 32.064 16.734 -58.272 1.00 0.00 TIP3 O +ATOM 61018 H1 TIP3 12251 32.638 17.384 -58.746 1.00 0.00 TIP3 H +ATOM 61019 H2 TIP3 12251 31.170 17.118 -58.451 1.00 0.00 TIP3 H +ATOM 61020 OH2 TIP3 12252 33.782 18.032 -59.895 1.00 0.00 TIP3 O +ATOM 61021 H1 TIP3 12252 34.430 17.472 -60.379 1.00 0.00 TIP3 H +ATOM 61022 H2 TIP3 12252 34.271 18.880 -59.811 1.00 0.00 TIP3 H +ATOM 61023 OH2 TIP3 12253 19.295 17.353 -60.431 1.00 0.00 TIP3 O +ATOM 61024 H1 TIP3 12253 18.490 17.159 -60.927 1.00 0.00 TIP3 H +ATOM 61025 H2 TIP3 12253 19.747 16.486 -60.494 1.00 0.00 TIP3 H +ATOM 61026 OH2 TIP3 12254 18.400 17.142 -64.555 1.00 0.00 TIP3 O +ATOM 61027 H1 TIP3 12254 18.838 17.799 -65.152 1.00 0.00 TIP3 H +ATOM 61028 H2 TIP3 12254 17.958 17.718 -63.907 1.00 0.00 TIP3 H +ATOM 61029 OH2 TIP3 12255 23.790 17.226 -60.651 1.00 0.00 TIP3 O +ATOM 61030 H1 TIP3 12255 24.656 17.651 -60.678 1.00 0.00 TIP3 H +ATOM 61031 H2 TIP3 12255 23.709 17.093 -59.698 1.00 0.00 TIP3 H +ATOM 61032 OH2 TIP3 12256 29.464 17.280 -58.957 1.00 0.00 TIP3 O +ATOM 61033 H1 TIP3 12256 29.532 17.507 -59.908 1.00 0.00 TIP3 H +ATOM 61034 H2 TIP3 12256 29.064 16.392 -58.915 1.00 0.00 TIP3 H +ATOM 61035 OH2 TIP3 12257 30.648 17.172 -63.672 1.00 0.00 TIP3 O +ATOM 61036 H1 TIP3 12257 30.155 17.936 -63.336 1.00 0.00 TIP3 H +ATOM 61037 H2 TIP3 12257 30.342 16.463 -63.067 1.00 0.00 TIP3 H +ATOM 61038 OH2 TIP3 12258 18.032 33.073 -63.665 1.00 0.00 TIP3 O +ATOM 61039 H1 TIP3 12258 17.320 33.023 -64.347 1.00 0.00 TIP3 H +ATOM 61040 H2 TIP3 12258 18.017 34.030 -63.535 1.00 0.00 TIP3 H +ATOM 61041 OH2 TIP3 12259 19.751 18.947 66.188 1.00 0.00 TIP3 O +ATOM 61042 H1 TIP3 12259 20.343 18.573 65.527 1.00 0.00 TIP3 H +ATOM 61043 H2 TIP3 12259 20.426 19.460 66.672 1.00 0.00 TIP3 H +ATOM 61044 OH2 TIP3 12260 24.930 19.224 -63.701 1.00 0.00 TIP3 O +ATOM 61045 H1 TIP3 12260 25.221 18.840 -62.850 1.00 0.00 TIP3 H +ATOM 61046 H2 TIP3 12260 24.997 20.161 -63.399 1.00 0.00 TIP3 H +ATOM 61047 OH2 TIP3 12261 26.953 34.695 -65.435 1.00 0.00 TIP3 O +ATOM 61048 H1 TIP3 12261 27.924 34.622 -65.561 1.00 0.00 TIP3 H +ATOM 61049 H2 TIP3 12261 26.680 33.893 -65.946 1.00 0.00 TIP3 H +ATOM 61050 OH2 TIP3 12262 33.393 33.872 -62.627 1.00 0.00 TIP3 O +ATOM 61051 H1 TIP3 12262 33.396 33.074 -63.203 1.00 0.00 TIP3 H +ATOM 61052 H2 TIP3 12262 33.478 34.581 -63.309 1.00 0.00 TIP3 H +ATOM 61053 OH2 TIP3 12263 19.175 17.916 -50.973 1.00 0.00 TIP3 O +ATOM 61054 H1 TIP3 12263 18.754 17.124 -50.594 1.00 0.00 TIP3 H +ATOM 61055 H2 TIP3 12263 20.066 17.843 -50.555 1.00 0.00 TIP3 H +ATOM 61056 OH2 TIP3 12264 21.164 17.298 -49.295 1.00 0.00 TIP3 O +ATOM 61057 H1 TIP3 12264 22.064 17.000 -49.533 1.00 0.00 TIP3 H +ATOM 61058 H2 TIP3 12264 20.820 16.472 -48.904 1.00 0.00 TIP3 H +ATOM 61059 OH2 TIP3 12265 19.735 34.286 66.075 1.00 0.00 TIP3 O +ATOM 61060 H1 TIP3 12265 19.454 34.437 66.986 1.00 0.00 TIP3 H +ATOM 61061 H2 TIP3 12265 20.545 33.784 66.132 1.00 0.00 TIP3 H +ATOM 61062 OH2 TIP3 12266 29.566 16.524 -49.149 1.00 0.00 TIP3 O +ATOM 61063 H1 TIP3 12266 29.680 16.094 -48.275 1.00 0.00 TIP3 H +ATOM 61064 H2 TIP3 12266 30.486 16.534 -49.483 1.00 0.00 TIP3 H +ATOM 61065 OH2 TIP3 12267 32.778 32.642 -50.541 1.00 0.00 TIP3 O +ATOM 61066 H1 TIP3 12267 31.970 32.482 -51.067 1.00 0.00 TIP3 H +ATOM 61067 H2 TIP3 12267 32.663 33.589 -50.330 1.00 0.00 TIP3 H +ATOM 61068 OH2 TIP3 12268 38.433 25.489 -55.522 1.00 0.00 TIP3 O +ATOM 61069 H1 TIP3 12268 38.473 24.709 -54.917 1.00 0.00 TIP3 H +ATOM 61070 H2 TIP3 12268 39.239 25.916 -55.238 1.00 0.00 TIP3 H +ATOM 61071 OH2 TIP3 12269 38.899 29.584 -56.836 1.00 0.00 TIP3 O +ATOM 61072 H1 TIP3 12269 38.849 28.841 -57.487 1.00 0.00 TIP3 H +ATOM 61073 H2 TIP3 12269 39.797 29.948 -57.016 1.00 0.00 TIP3 H +ATOM 61074 OH2 TIP3 12270 35.961 23.430 -61.549 1.00 0.00 TIP3 O +ATOM 61075 H1 TIP3 12270 35.537 24.304 -61.598 1.00 0.00 TIP3 H +ATOM 61076 H2 TIP3 12270 35.379 22.884 -62.095 1.00 0.00 TIP3 H +ATOM 61077 OH2 TIP3 12271 36.804 25.688 -59.317 1.00 0.00 TIP3 O +ATOM 61078 H1 TIP3 12271 36.998 24.798 -58.951 1.00 0.00 TIP3 H +ATOM 61079 H2 TIP3 12271 37.412 25.717 -60.071 1.00 0.00 TIP3 H +ATOM 61080 OH2 TIP3 12272 37.378 23.183 -58.317 1.00 0.00 TIP3 O +ATOM 61081 H1 TIP3 12272 38.043 22.633 -57.869 1.00 0.00 TIP3 H +ATOM 61082 H2 TIP3 12272 37.519 22.830 -59.221 1.00 0.00 TIP3 H +ATOM 61083 OH2 TIP3 12273 39.599 19.840 -54.981 1.00 0.00 TIP3 O +ATOM 61084 H1 TIP3 12273 39.305 20.249 -55.824 1.00 0.00 TIP3 H +ATOM 61085 H2 TIP3 12273 38.862 20.020 -54.368 1.00 0.00 TIP3 H +ATOM 61086 OH2 TIP3 12274 39.073 21.152 -57.164 1.00 0.00 TIP3 O +ATOM 61087 H1 TIP3 12274 39.521 21.887 -56.659 1.00 0.00 TIP3 H +ATOM 61088 H2 TIP3 12274 39.716 20.973 -57.876 1.00 0.00 TIP3 H +ATOM 61089 OH2 TIP3 12275 36.687 28.875 -63.142 1.00 0.00 TIP3 O +ATOM 61090 H1 TIP3 12275 36.480 29.235 -64.020 1.00 0.00 TIP3 H +ATOM 61091 H2 TIP3 12275 36.769 29.694 -62.612 1.00 0.00 TIP3 H +ATOM 61092 OH2 TIP3 12276 38.886 26.003 -52.817 1.00 0.00 TIP3 O +ATOM 61093 H1 TIP3 12276 39.029 26.560 -52.032 1.00 0.00 TIP3 H +ATOM 61094 H2 TIP3 12276 37.917 26.023 -52.891 1.00 0.00 TIP3 H +ATOM 61095 OH2 TIP3 12277 39.660 25.872 -62.425 1.00 0.00 TIP3 O +ATOM 61096 H1 TIP3 12277 39.648 26.501 -63.168 1.00 0.00 TIP3 H +ATOM 61097 H2 TIP3 12277 39.333 25.072 -62.840 1.00 0.00 TIP3 H +ATOM 61098 OH2 TIP3 12278 35.987 28.050 -53.689 1.00 0.00 TIP3 O +ATOM 61099 H1 TIP3 12278 35.539 27.965 -54.547 1.00 0.00 TIP3 H +ATOM 61100 H2 TIP3 12278 36.091 27.107 -53.455 1.00 0.00 TIP3 H +ATOM 61101 OH2 TIP3 12279 35.816 30.792 -56.901 1.00 0.00 TIP3 O +ATOM 61102 H1 TIP3 12279 36.771 30.667 -56.968 1.00 0.00 TIP3 H +ATOM 61103 H2 TIP3 12279 35.780 31.621 -56.416 1.00 0.00 TIP3 H +ATOM 61104 OH2 TIP3 12280 38.914 33.303 -60.695 1.00 0.00 TIP3 O +ATOM 61105 H1 TIP3 12280 39.028 33.127 -59.747 1.00 0.00 TIP3 H +ATOM 61106 H2 TIP3 12280 37.981 33.093 -60.819 1.00 0.00 TIP3 H +ATOM 61107 OH2 TIP3 12281 38.329 29.353 -52.778 1.00 0.00 TIP3 O +ATOM 61108 H1 TIP3 12281 38.536 29.012 -51.880 1.00 0.00 TIP3 H +ATOM 61109 H2 TIP3 12281 37.440 28.999 -52.959 1.00 0.00 TIP3 H +ATOM 61110 OH2 TIP3 12282 38.606 23.118 -53.849 1.00 0.00 TIP3 O +ATOM 61111 H1 TIP3 12282 38.768 23.436 -52.956 1.00 0.00 TIP3 H +ATOM 61112 H2 TIP3 12282 38.322 22.205 -53.691 1.00 0.00 TIP3 H +ATOM 61113 OH2 TIP3 12283 35.336 20.170 -59.895 1.00 0.00 TIP3 O +ATOM 61114 H1 TIP3 12283 35.988 20.096 -59.165 1.00 0.00 TIP3 H +ATOM 61115 H2 TIP3 12283 35.789 19.794 -60.676 1.00 0.00 TIP3 H +ATOM 61116 OH2 TIP3 12284 36.637 20.895 -64.435 1.00 0.00 TIP3 O +ATOM 61117 H1 TIP3 12284 37.128 21.499 -65.031 1.00 0.00 TIP3 H +ATOM 61118 H2 TIP3 12284 35.923 21.501 -64.186 1.00 0.00 TIP3 H +ATOM 61119 OH2 TIP3 12285 38.217 22.018 -60.735 1.00 0.00 TIP3 O +ATOM 61120 H1 TIP3 12285 37.457 22.184 -61.302 1.00 0.00 TIP3 H +ATOM 61121 H2 TIP3 12285 38.666 21.244 -61.107 1.00 0.00 TIP3 H +ATOM 61122 OH2 TIP3 12286 38.919 27.929 -50.588 1.00 0.00 TIP3 O +ATOM 61123 H1 TIP3 12286 39.515 28.165 -49.882 1.00 0.00 TIP3 H +ATOM 61124 H2 TIP3 12286 38.076 27.968 -50.076 1.00 0.00 TIP3 H +ATOM 61125 OH2 TIP3 12287 -40.741 19.241 -61.269 1.00 0.00 TIP3 O +ATOM 61126 H1 TIP3 12287 -40.885 18.273 -61.262 1.00 0.00 TIP3 H +ATOM 61127 H2 TIP3 12287 -39.869 19.283 -61.690 1.00 0.00 TIP3 H +ATOM 61128 OH2 TIP3 12288 39.197 27.218 -57.953 1.00 0.00 TIP3 O +ATOM 61129 H1 TIP3 12288 39.796 27.085 -58.712 1.00 0.00 TIP3 H +ATOM 61130 H2 TIP3 12288 39.128 26.323 -57.552 1.00 0.00 TIP3 H +ATOM 61131 OH2 TIP3 12289 36.197 25.625 -52.549 1.00 0.00 TIP3 O +ATOM 61132 H1 TIP3 12289 36.370 25.132 -51.726 1.00 0.00 TIP3 H +ATOM 61133 H2 TIP3 12289 35.589 25.026 -53.023 1.00 0.00 TIP3 H +ATOM 61134 OH2 TIP3 12290 37.363 25.560 -65.974 1.00 0.00 TIP3 O +ATOM 61135 H1 TIP3 12290 37.980 26.112 -65.454 1.00 0.00 TIP3 H +ATOM 61136 H2 TIP3 12290 36.484 25.779 -65.606 1.00 0.00 TIP3 H +ATOM 61137 OH2 TIP3 12291 37.816 20.362 -53.038 1.00 0.00 TIP3 O +ATOM 61138 H1 TIP3 12291 36.917 20.704 -53.169 1.00 0.00 TIP3 H +ATOM 61139 H2 TIP3 12291 37.674 19.510 -52.594 1.00 0.00 TIP3 H +ATOM 61140 OH2 TIP3 12292 37.602 32.130 -54.663 1.00 0.00 TIP3 O +ATOM 61141 H1 TIP3 12292 37.689 31.172 -54.567 1.00 0.00 TIP3 H +ATOM 61142 H2 TIP3 12292 37.746 32.457 -53.766 1.00 0.00 TIP3 H +ATOM 61143 OH2 TIP3 12293 38.761 27.439 -64.510 1.00 0.00 TIP3 O +ATOM 61144 H1 TIP3 12293 38.091 27.818 -63.903 1.00 0.00 TIP3 H +ATOM 61145 H2 TIP3 12293 39.271 28.233 -64.719 1.00 0.00 TIP3 H +ATOM 61146 OH2 TIP3 12294 39.119 30.118 -65.558 1.00 0.00 TIP3 O +ATOM 61147 H1 TIP3 12294 39.813 30.683 -65.201 1.00 0.00 TIP3 H +ATOM 61148 H2 TIP3 12294 39.704 29.662 -66.196 1.00 0.00 TIP3 H +ATOM 61149 OH2 TIP3 12295 37.385 22.800 66.198 1.00 0.00 TIP3 O +ATOM 61150 H1 TIP3 12295 37.639 23.737 66.052 1.00 0.00 TIP3 H +ATOM 61151 H2 TIP3 12295 36.732 22.677 65.492 1.00 0.00 TIP3 H +ATOM 61152 OH2 TIP3 12296 38.412 17.554 -57.651 1.00 0.00 TIP3 O +ATOM 61153 H1 TIP3 12296 38.272 17.571 -58.631 1.00 0.00 TIP3 H +ATOM 61154 H2 TIP3 12296 38.081 16.664 -57.407 1.00 0.00 TIP3 H +ATOM 61155 OH2 TIP3 12297 37.312 31.269 -61.611 1.00 0.00 TIP3 O +ATOM 61156 H1 TIP3 12297 36.513 31.795 -61.648 1.00 0.00 TIP3 H +ATOM 61157 H2 TIP3 12297 37.862 31.767 -62.235 1.00 0.00 TIP3 H +ATOM 61158 OH2 TIP3 12298 36.575 34.032 -50.284 1.00 0.00 TIP3 O +ATOM 61159 H1 TIP3 12298 37.161 33.863 -49.524 1.00 0.00 TIP3 H +ATOM 61160 H2 TIP3 12298 36.175 33.156 -50.433 1.00 0.00 TIP3 H +ATOM 61161 OH2 TIP3 12299 36.590 27.944 -49.358 1.00 0.00 TIP3 O +ATOM 61162 H1 TIP3 12299 36.642 26.995 -49.550 1.00 0.00 TIP3 H +ATOM 61163 H2 TIP3 12299 35.784 28.164 -49.861 1.00 0.00 TIP3 H +ATOM 61164 OH2 TIP3 12300 37.430 24.970 -49.993 1.00 0.00 TIP3 O +ATOM 61165 H1 TIP3 12300 37.821 24.092 -50.024 1.00 0.00 TIP3 H +ATOM 61166 H2 TIP3 12300 37.234 25.122 -49.054 1.00 0.00 TIP3 H +ATOM 61167 OH2 TIP3 12301 38.276 20.570 -49.718 1.00 0.00 TIP3 O +ATOM 61168 H1 TIP3 12301 38.484 19.843 -50.340 1.00 0.00 TIP3 H +ATOM 61169 H2 TIP3 12301 38.245 20.115 -48.853 1.00 0.00 TIP3 H +ATOM 61170 OH2 TIP3 12302 36.536 29.633 66.216 1.00 0.00 TIP3 O +ATOM 61171 H1 TIP3 12302 37.482 29.857 66.377 1.00 0.00 TIP3 H +ATOM 61172 H2 TIP3 12302 36.635 29.163 65.381 1.00 0.00 TIP3 H +ATOM 61173 OH2 TIP3 12303 35.160 34.913 -61.050 1.00 0.00 TIP3 O +ATOM 61174 H1 TIP3 12303 34.545 34.378 -61.582 1.00 0.00 TIP3 H +ATOM 61175 H2 TIP3 12303 35.572 34.267 -60.423 1.00 0.00 TIP3 H +ATOM 61176 OH2 TIP3 12304 36.045 33.246 -59.173 1.00 0.00 TIP3 O +ATOM 61177 H1 TIP3 12304 35.875 32.306 -59.013 1.00 0.00 TIP3 H +ATOM 61178 H2 TIP3 12304 36.475 33.516 -58.333 1.00 0.00 TIP3 H +ATOM 61179 OH2 TIP3 12305 36.239 26.399 -56.706 1.00 0.00 TIP3 O +ATOM 61180 H1 TIP3 12305 36.375 26.189 -57.661 1.00 0.00 TIP3 H +ATOM 61181 H2 TIP3 12305 37.090 26.075 -56.341 1.00 0.00 TIP3 H +ATOM 61182 OH2 TIP3 12306 35.807 21.591 -50.568 1.00 0.00 TIP3 O +ATOM 61183 H1 TIP3 12306 36.734 21.364 -50.370 1.00 0.00 TIP3 H +ATOM 61184 H2 TIP3 12306 35.348 20.768 -50.312 1.00 0.00 TIP3 H +ATOM 61185 OH2 TIP3 12307 36.893 19.896 -57.698 1.00 0.00 TIP3 O +ATOM 61186 H1 TIP3 12307 37.384 19.070 -57.512 1.00 0.00 TIP3 H +ATOM 61187 H2 TIP3 12307 37.599 20.521 -57.435 1.00 0.00 TIP3 H +ATOM 61188 OH2 TIP3 12308 35.305 22.906 -56.703 1.00 0.00 TIP3 O +ATOM 61189 H1 TIP3 12308 35.895 22.632 -57.434 1.00 0.00 TIP3 H +ATOM 61190 H2 TIP3 12308 35.774 23.703 -56.430 1.00 0.00 TIP3 H +ATOM 61191 OH2 TIP3 12309 35.738 19.270 -62.508 1.00 0.00 TIP3 O +ATOM 61192 H1 TIP3 12309 34.783 19.222 -62.731 1.00 0.00 TIP3 H +ATOM 61193 H2 TIP3 12309 36.118 19.545 -63.356 1.00 0.00 TIP3 H +ATOM 61194 OH2 TIP3 12310 35.607 17.784 -54.297 1.00 0.00 TIP3 O +ATOM 61195 H1 TIP3 12310 34.933 17.612 -53.617 1.00 0.00 TIP3 H +ATOM 61196 H2 TIP3 12310 35.176 18.453 -54.861 1.00 0.00 TIP3 H +ATOM 61197 OH2 TIP3 12311 37.888 30.905 -50.110 1.00 0.00 TIP3 O +ATOM 61198 H1 TIP3 12311 37.106 31.122 -50.645 1.00 0.00 TIP3 H +ATOM 61199 H2 TIP3 12311 37.523 30.953 -49.231 1.00 0.00 TIP3 H +ATOM 61200 OH2 TIP3 12312 38.168 35.246 -53.886 1.00 0.00 TIP3 O +ATOM 61201 H1 TIP3 12312 37.432 35.708 -54.326 1.00 0.00 TIP3 H +ATOM 61202 H2 TIP3 12312 37.830 35.080 -52.999 1.00 0.00 TIP3 H +ATOM 61203 OH2 TIP3 12313 37.417 33.905 -56.865 1.00 0.00 TIP3 O +ATOM 61204 H1 TIP3 12313 37.459 33.464 -55.987 1.00 0.00 TIP3 H +ATOM 61205 H2 TIP3 12313 38.280 33.592 -57.226 1.00 0.00 TIP3 H +ATOM 61206 OH2 TIP3 12314 39.313 32.552 -58.025 1.00 0.00 TIP3 O +ATOM 61207 H1 TIP3 12314 39.365 31.594 -57.951 1.00 0.00 TIP3 H +ATOM 61208 H2 TIP3 12314 40.202 32.775 -57.710 1.00 0.00 TIP3 H +ATOM 61209 OH2 TIP3 12315 37.931 17.228 -60.220 1.00 0.00 TIP3 O +ATOM 61210 H1 TIP3 12315 37.311 17.151 -60.973 1.00 0.00 TIP3 H +ATOM 61211 H2 TIP3 12315 38.558 16.529 -60.438 1.00 0.00 TIP3 H +ATOM 61212 OH2 TIP3 12316 36.382 17.817 -64.977 1.00 0.00 TIP3 O +ATOM 61213 H1 TIP3 12316 37.354 17.902 -65.126 1.00 0.00 TIP3 H +ATOM 61214 H2 TIP3 12316 36.381 17.685 -64.018 1.00 0.00 TIP3 H +ATOM 61215 OH2 TIP3 12317 36.829 33.084 -63.650 1.00 0.00 TIP3 O +ATOM 61216 H1 TIP3 12317 36.195 33.030 -64.391 1.00 0.00 TIP3 H +ATOM 61217 H2 TIP3 12317 36.876 34.045 -63.587 1.00 0.00 TIP3 H +ATOM 61218 OH2 TIP3 12318 38.750 18.903 66.395 1.00 0.00 TIP3 O +ATOM 61219 H1 TIP3 12318 39.209 18.670 65.581 1.00 0.00 TIP3 H +ATOM 61220 H2 TIP3 12318 39.363 19.543 66.751 1.00 0.00 TIP3 H +ATOM 61221 OH2 TIP3 12319 38.126 17.965 -50.807 1.00 0.00 TIP3 O +ATOM 61222 H1 TIP3 12319 37.667 17.137 -50.569 1.00 0.00 TIP3 H +ATOM 61223 H2 TIP3 12319 39.058 17.740 -50.679 1.00 0.00 TIP3 H +ATOM 61224 OH2 TIP3 12320 38.479 34.004 66.102 1.00 0.00 TIP3 O +ATOM 61225 H1 TIP3 12320 38.297 34.526 66.898 1.00 0.00 TIP3 H +ATOM 61226 H2 TIP3 12320 39.421 33.889 66.130 1.00 0.00 TIP3 H +ATOM 61227 OH2 TIP3 12321 -22.446 38.764 -56.010 1.00 0.00 TIP3 O +ATOM 61228 H1 TIP3 12321 -22.168 39.157 -55.153 1.00 0.00 TIP3 H +ATOM 61229 H2 TIP3 12321 -21.776 39.101 -56.606 1.00 0.00 TIP3 H +ATOM 61230 OH2 TIP3 12322 -34.557 39.520 -59.037 1.00 0.00 TIP3 O +ATOM 61231 H1 TIP3 12322 -34.566 40.380 -59.487 1.00 0.00 TIP3 H +ATOM 61232 H2 TIP3 12322 -35.056 38.985 -59.666 1.00 0.00 TIP3 H +ATOM 61233 OH2 TIP3 12323 -26.794 39.573 -60.969 1.00 0.00 TIP3 O +ATOM 61234 H1 TIP3 12323 -26.308 39.270 -60.161 1.00 0.00 TIP3 H +ATOM 61235 H2 TIP3 12323 -26.210 40.286 -61.254 1.00 0.00 TIP3 H +ATOM 61236 OH2 TIP3 12324 -21.865 -40.640 -53.603 1.00 0.00 TIP3 O +ATOM 61237 H1 TIP3 12324 -22.198 -39.751 -53.815 1.00 0.00 TIP3 H +ATOM 61238 H2 TIP3 12324 -21.647 -40.514 -52.667 1.00 0.00 TIP3 H +ATOM 61239 OH2 TIP3 12325 -35.764 38.489 -55.043 1.00 0.00 TIP3 O +ATOM 61240 H1 TIP3 12325 -36.071 39.040 -55.757 1.00 0.00 TIP3 H +ATOM 61241 H2 TIP3 12325 -36.387 38.723 -54.307 1.00 0.00 TIP3 H +ATOM 61242 OH2 TIP3 12326 -25.216 38.720 -58.879 1.00 0.00 TIP3 O +ATOM 61243 H1 TIP3 12326 -25.449 38.136 -58.142 1.00 0.00 TIP3 H +ATOM 61244 H2 TIP3 12326 -24.618 39.334 -58.414 1.00 0.00 TIP3 H +ATOM 61245 OH2 TIP3 12327 -24.745 37.745 -54.968 1.00 0.00 TIP3 O +ATOM 61246 H1 TIP3 12327 -25.558 38.245 -55.152 1.00 0.00 TIP3 H +ATOM 61247 H2 TIP3 12327 -24.061 38.169 -55.539 1.00 0.00 TIP3 H +ATOM 61248 OH2 TIP3 12328 -31.880 35.819 -57.582 1.00 0.00 TIP3 O +ATOM 61249 H1 TIP3 12328 -32.037 34.862 -57.676 1.00 0.00 TIP3 H +ATOM 61250 H2 TIP3 12328 -32.758 36.106 -57.256 1.00 0.00 TIP3 H +ATOM 61251 OH2 TIP3 12329 -23.480 35.713 -64.562 1.00 0.00 TIP3 O +ATOM 61252 H1 TIP3 12329 -24.433 35.875 -64.377 1.00 0.00 TIP3 H +ATOM 61253 H2 TIP3 12329 -23.256 36.550 -65.013 1.00 0.00 TIP3 H +ATOM 61254 OH2 TIP3 12330 -34.421 36.693 -56.845 1.00 0.00 TIP3 O +ATOM 61255 H1 TIP3 12330 -35.329 36.533 -57.192 1.00 0.00 TIP3 H +ATOM 61256 H2 TIP3 12330 -34.560 37.532 -56.376 1.00 0.00 TIP3 H +ATOM 61257 OH2 TIP3 12331 -29.810 36.356 -53.442 1.00 0.00 TIP3 O +ATOM 61258 H1 TIP3 12331 -29.398 35.972 -52.646 1.00 0.00 TIP3 H +ATOM 61259 H2 TIP3 12331 -30.781 36.243 -53.288 1.00 0.00 TIP3 H +ATOM 61260 OH2 TIP3 12332 -30.304 39.025 -66.050 1.00 0.00 TIP3 O +ATOM 61261 H1 TIP3 12332 -30.483 38.988 -65.097 1.00 0.00 TIP3 H +ATOM 61262 H2 TIP3 12332 -30.395 38.092 -66.262 1.00 0.00 TIP3 H +ATOM 61263 OH2 TIP3 12333 -33.586 38.613 65.322 1.00 0.00 TIP3 O +ATOM 61264 H1 TIP3 12333 -33.966 38.797 66.185 1.00 0.00 TIP3 H +ATOM 61265 H2 TIP3 12333 -33.783 39.467 64.860 1.00 0.00 TIP3 H +ATOM 61266 OH2 TIP3 12334 -39.197 39.882 -59.791 1.00 0.00 TIP3 O +ATOM 61267 H1 TIP3 12334 -39.239 39.258 -59.019 1.00 0.00 TIP3 H +ATOM 61268 H2 TIP3 12334 -39.648 39.239 -60.393 1.00 0.00 TIP3 H +ATOM 61269 OH2 TIP3 12335 -39.151 -40.713 -64.877 1.00 0.00 TIP3 O +ATOM 61270 H1 TIP3 12335 -38.354 -40.221 -65.151 1.00 0.00 TIP3 H +ATOM 61271 H2 TIP3 12335 -39.481 -40.113 -64.199 1.00 0.00 TIP3 H +ATOM 61272 OH2 TIP3 12336 -31.816 38.871 -59.641 1.00 0.00 TIP3 O +ATOM 61273 H1 TIP3 12336 -32.713 39.215 -59.437 1.00 0.00 TIP3 H +ATOM 61274 H2 TIP3 12336 -31.277 39.197 -58.897 1.00 0.00 TIP3 H +ATOM 61275 OH2 TIP3 12337 -27.376 38.589 -56.453 1.00 0.00 TIP3 O +ATOM 61276 H1 TIP3 12337 -28.068 38.665 -55.754 1.00 0.00 TIP3 H +ATOM 61277 H2 TIP3 12337 -27.914 38.363 -57.228 1.00 0.00 TIP3 H +ATOM 61278 OH2 TIP3 12338 -35.628 38.191 -61.516 1.00 0.00 TIP3 O +ATOM 61279 H1 TIP3 12338 -35.881 37.255 -61.480 1.00 0.00 TIP3 H +ATOM 61280 H2 TIP3 12338 -34.769 38.156 -61.966 1.00 0.00 TIP3 H +ATOM 61281 OH2 TIP3 12339 -27.579 39.631 -65.156 1.00 0.00 TIP3 O +ATOM 61282 H1 TIP3 12339 -28.353 39.655 -65.752 1.00 0.00 TIP3 H +ATOM 61283 H2 TIP3 12339 -27.140 40.439 -65.436 1.00 0.00 TIP3 H +ATOM 61284 OH2 TIP3 12340 -37.551 39.194 -53.119 1.00 0.00 TIP3 O +ATOM 61285 H1 TIP3 12340 -38.447 39.575 -53.155 1.00 0.00 TIP3 H +ATOM 61286 H2 TIP3 12340 -37.683 38.367 -52.640 1.00 0.00 TIP3 H +ATOM 61287 OH2 TIP3 12341 -28.854 38.814 -54.151 1.00 0.00 TIP3 O +ATOM 61288 H1 TIP3 12341 -28.242 39.053 -53.449 1.00 0.00 TIP3 H +ATOM 61289 H2 TIP3 12341 -29.241 37.991 -53.792 1.00 0.00 TIP3 H +ATOM 61290 OH2 TIP3 12342 -28.181 38.565 -62.882 1.00 0.00 TIP3 O +ATOM 61291 H1 TIP3 12342 -27.884 38.906 -63.764 1.00 0.00 TIP3 H +ATOM 61292 H2 TIP3 12342 -27.542 38.992 -62.271 1.00 0.00 TIP3 H +ATOM 61293 OH2 TIP3 12343 -30.018 37.346 -61.366 1.00 0.00 TIP3 O +ATOM 61294 H1 TIP3 12343 -30.381 37.932 -60.669 1.00 0.00 TIP3 H +ATOM 61295 H2 TIP3 12343 -29.328 37.934 -61.773 1.00 0.00 TIP3 H +ATOM 61296 OH2 TIP3 12344 -34.391 38.434 -64.413 1.00 0.00 TIP3 O +ATOM 61297 H1 TIP3 12344 -34.457 39.379 -64.201 1.00 0.00 TIP3 H +ATOM 61298 H2 TIP3 12344 -33.445 38.211 -64.307 1.00 0.00 TIP3 H +ATOM 61299 OH2 TIP3 12345 -24.317 38.929 -52.236 1.00 0.00 TIP3 O +ATOM 61300 H1 TIP3 12345 -25.105 39.482 -52.274 1.00 0.00 TIP3 H +ATOM 61301 H2 TIP3 12345 -23.931 38.988 -53.120 1.00 0.00 TIP3 H +ATOM 61302 OH2 TIP3 12346 -36.932 36.277 -57.712 1.00 0.00 TIP3 O +ATOM 61303 H1 TIP3 12346 -37.200 36.358 -58.653 1.00 0.00 TIP3 H +ATOM 61304 H2 TIP3 12346 -37.458 35.498 -57.443 1.00 0.00 TIP3 H +ATOM 61305 OH2 TIP3 12347 -33.263 38.445 -54.096 1.00 0.00 TIP3 O +ATOM 61306 H1 TIP3 12347 -32.736 39.030 -54.654 1.00 0.00 TIP3 H +ATOM 61307 H2 TIP3 12347 -34.195 38.570 -54.377 1.00 0.00 TIP3 H +ATOM 61308 OH2 TIP3 12348 -32.468 36.053 -53.516 1.00 0.00 TIP3 O +ATOM 61309 H1 TIP3 12348 -32.690 37.010 -53.635 1.00 0.00 TIP3 H +ATOM 61310 H2 TIP3 12348 -33.210 35.669 -54.010 1.00 0.00 TIP3 H +ATOM 61311 OH2 TIP3 12349 -28.593 39.333 -51.044 1.00 0.00 TIP3 O +ATOM 61312 H1 TIP3 12349 -29.419 39.653 -50.684 1.00 0.00 TIP3 H +ATOM 61313 H2 TIP3 12349 -28.178 39.043 -50.217 1.00 0.00 TIP3 H +ATOM 61314 OH2 TIP3 12350 -26.828 38.010 -48.789 1.00 0.00 TIP3 O +ATOM 61315 H1 TIP3 12350 -26.977 37.036 -48.871 1.00 0.00 TIP3 H +ATOM 61316 H2 TIP3 12350 -27.139 38.218 -47.894 1.00 0.00 TIP3 H +ATOM 61317 OH2 TIP3 12351 -37.078 39.288 -49.644 1.00 0.00 TIP3 O +ATOM 61318 H1 TIP3 12351 -36.964 38.608 -50.339 1.00 0.00 TIP3 H +ATOM 61319 H2 TIP3 12351 -37.262 38.750 -48.850 1.00 0.00 TIP3 H +ATOM 61320 OH2 TIP3 12352 -32.251 35.528 -50.843 1.00 0.00 TIP3 O +ATOM 61321 H1 TIP3 12352 -31.616 34.783 -50.808 1.00 0.00 TIP3 H +ATOM 61322 H2 TIP3 12352 -32.384 35.586 -51.813 1.00 0.00 TIP3 H +ATOM 61323 OH2 TIP3 12353 -31.784 37.127 -48.729 1.00 0.00 TIP3 O +ATOM 61324 H1 TIP3 12353 -32.070 36.568 -49.486 1.00 0.00 TIP3 H +ATOM 61325 H2 TIP3 12353 -32.470 37.824 -48.720 1.00 0.00 TIP3 H +ATOM 61326 OH2 TIP3 12354 -24.187 39.156 65.101 1.00 0.00 TIP3 O +ATOM 61327 H1 TIP3 12354 -23.517 38.718 65.669 1.00 0.00 TIP3 H +ATOM 61328 H2 TIP3 12354 -24.947 38.555 65.102 1.00 0.00 TIP3 H +ATOM 61329 OH2 TIP3 12355 -21.531 35.949 -48.811 1.00 0.00 TIP3 O +ATOM 61330 H1 TIP3 12355 -21.179 35.306 -49.447 1.00 0.00 TIP3 H +ATOM 61331 H2 TIP3 12355 -21.496 36.777 -49.330 1.00 0.00 TIP3 H +ATOM 61332 OH2 TIP3 12356 -23.829 37.868 -62.341 1.00 0.00 TIP3 O +ATOM 61333 H1 TIP3 12356 -23.668 37.493 -61.448 1.00 0.00 TIP3 H +ATOM 61334 H2 TIP3 12356 -24.507 37.269 -62.702 1.00 0.00 TIP3 H +ATOM 61335 OH2 TIP3 12357 -38.198 38.698 -57.730 1.00 0.00 TIP3 O +ATOM 61336 H1 TIP3 12357 -37.908 37.824 -57.404 1.00 0.00 TIP3 H +ATOM 61337 H2 TIP3 12357 -38.132 39.251 -56.966 1.00 0.00 TIP3 H +ATOM 61338 OH2 TIP3 12358 -22.011 38.140 -50.472 1.00 0.00 TIP3 O +ATOM 61339 H1 TIP3 12358 -22.954 38.387 -50.458 1.00 0.00 TIP3 H +ATOM 61340 H2 TIP3 12358 -22.009 37.509 -51.202 1.00 0.00 TIP3 H +ATOM 61341 OH2 TIP3 12359 -22.072 37.919 -65.839 1.00 0.00 TIP3 O +ATOM 61342 H1 TIP3 12359 -21.539 37.286 -66.337 1.00 0.00 TIP3 H +ATOM 61343 H2 TIP3 12359 -21.384 38.596 -65.626 1.00 0.00 TIP3 H +ATOM 61344 OH2 TIP3 12360 -40.081 37.418 -63.750 1.00 0.00 TIP3 O +ATOM 61345 H1 TIP3 12360 -40.595 37.838 -63.032 1.00 0.00 TIP3 H +ATOM 61346 H2 TIP3 12360 -39.432 38.160 -63.867 1.00 0.00 TIP3 H +ATOM 61347 OH2 TIP3 12361 40.647 36.517 -54.272 1.00 0.00 TIP3 O +ATOM 61348 H1 TIP3 12361 39.874 36.292 -53.730 1.00 0.00 TIP3 H +ATOM 61349 H2 TIP3 12361 40.214 37.208 -54.825 1.00 0.00 TIP3 H +ATOM 61350 OH2 TIP3 12362 -23.031 36.223 -52.556 1.00 0.00 TIP3 O +ATOM 61351 H1 TIP3 12362 -23.885 36.444 -52.964 1.00 0.00 TIP3 H +ATOM 61352 H2 TIP3 12362 -22.851 35.367 -53.006 1.00 0.00 TIP3 H +ATOM 61353 OH2 TIP3 12363 -29.592 37.554 -58.206 1.00 0.00 TIP3 O +ATOM 61354 H1 TIP3 12363 -30.317 36.946 -57.974 1.00 0.00 TIP3 H +ATOM 61355 H2 TIP3 12363 -29.124 37.047 -58.876 1.00 0.00 TIP3 H +ATOM 61356 OH2 TIP3 12364 -24.519 35.688 -58.183 1.00 0.00 TIP3 O +ATOM 61357 H1 TIP3 12364 -23.919 36.257 -58.727 1.00 0.00 TIP3 H +ATOM 61358 H2 TIP3 12364 -25.406 36.014 -58.452 1.00 0.00 TIP3 H +ATOM 61359 OH2 TIP3 12365 -22.857 36.884 -59.982 1.00 0.00 TIP3 O +ATOM 61360 H1 TIP3 12365 -22.135 36.353 -60.381 1.00 0.00 TIP3 H +ATOM 61361 H2 TIP3 12365 -22.377 37.735 -59.840 1.00 0.00 TIP3 H +ATOM 61362 OH2 TIP3 12366 -37.199 36.185 -60.451 1.00 0.00 TIP3 O +ATOM 61363 H1 TIP3 12366 -38.042 36.030 -60.920 1.00 0.00 TIP3 H +ATOM 61364 H2 TIP3 12366 -36.813 35.289 -60.498 1.00 0.00 TIP3 H +ATOM 61365 OH2 TIP3 12367 -38.242 35.893 -64.688 1.00 0.00 TIP3 O +ATOM 61366 H1 TIP3 12367 -37.953 36.633 -65.271 1.00 0.00 TIP3 H +ATOM 61367 H2 TIP3 12367 -39.009 36.349 -64.260 1.00 0.00 TIP3 H +ATOM 61368 OH2 TIP3 12368 -32.801 36.111 -60.635 1.00 0.00 TIP3 O +ATOM 61369 H1 TIP3 12368 -31.907 36.486 -60.712 1.00 0.00 TIP3 H +ATOM 61370 H2 TIP3 12368 -32.863 35.985 -59.689 1.00 0.00 TIP3 H +ATOM 61371 OH2 TIP3 12369 -27.073 36.153 -59.035 1.00 0.00 TIP3 O +ATOM 61372 H1 TIP3 12369 -27.151 36.295 -59.984 1.00 0.00 TIP3 H +ATOM 61373 H2 TIP3 12369 -27.525 35.293 -58.895 1.00 0.00 TIP3 H +ATOM 61374 OH2 TIP3 12370 -25.825 36.178 -63.284 1.00 0.00 TIP3 O +ATOM 61375 H1 TIP3 12370 -26.557 36.729 -63.576 1.00 0.00 TIP3 H +ATOM 61376 H2 TIP3 12370 -26.264 35.323 -63.085 1.00 0.00 TIP3 H +ATOM 61377 OH2 TIP3 12371 -36.755 37.788 66.207 1.00 0.00 TIP3 O +ATOM 61378 H1 TIP3 12371 -36.186 37.428 65.529 1.00 0.00 TIP3 H +ATOM 61379 H2 TIP3 12371 -36.108 38.315 66.708 1.00 0.00 TIP3 H +ATOM 61380 OH2 TIP3 12372 -31.587 38.237 -63.751 1.00 0.00 TIP3 O +ATOM 61381 H1 TIP3 12372 -31.341 37.601 -63.059 1.00 0.00 TIP3 H +ATOM 61382 H2 TIP3 12372 -31.684 39.053 -63.244 1.00 0.00 TIP3 H +ATOM 61383 OH2 TIP3 12373 -37.353 36.767 -50.950 1.00 0.00 TIP3 O +ATOM 61384 H1 TIP3 12373 -37.792 35.981 -50.584 1.00 0.00 TIP3 H +ATOM 61385 H2 TIP3 12373 -36.457 36.679 -50.549 1.00 0.00 TIP3 H +ATOM 61386 OH2 TIP3 12374 -35.399 36.153 -49.326 1.00 0.00 TIP3 O +ATOM 61387 H1 TIP3 12374 -34.505 35.816 -49.522 1.00 0.00 TIP3 H +ATOM 61388 H2 TIP3 12374 -35.752 35.364 -48.879 1.00 0.00 TIP3 H +ATOM 61389 OH2 TIP3 12375 -26.992 35.396 -49.141 1.00 0.00 TIP3 O +ATOM 61390 H1 TIP3 12375 -26.884 34.948 -48.277 1.00 0.00 TIP3 H +ATOM 61391 H2 TIP3 12375 -26.076 35.402 -49.485 1.00 0.00 TIP3 H +ATOM 61392 OH2 TIP3 12376 -4.166 39.079 -55.863 1.00 0.00 TIP3 O +ATOM 61393 H1 TIP3 12376 -3.541 39.174 -55.104 1.00 0.00 TIP3 H +ATOM 61394 H2 TIP3 12376 -3.438 39.099 -56.504 1.00 0.00 TIP3 H +ATOM 61395 OH2 TIP3 12377 -15.702 39.536 -59.095 1.00 0.00 TIP3 O +ATOM 61396 H1 TIP3 12377 -15.789 40.408 -59.505 1.00 0.00 TIP3 H +ATOM 61397 H2 TIP3 12377 -16.247 38.996 -59.699 1.00 0.00 TIP3 H +ATOM 61398 OH2 TIP3 12378 -7.986 39.610 -60.918 1.00 0.00 TIP3 O +ATOM 61399 H1 TIP3 12378 -7.418 39.257 -60.187 1.00 0.00 TIP3 H +ATOM 61400 H2 TIP3 12378 -7.366 40.250 -61.308 1.00 0.00 TIP3 H +ATOM 61401 OH2 TIP3 12379 -3.191 -40.635 -53.491 1.00 0.00 TIP3 O +ATOM 61402 H1 TIP3 12379 -3.338 -39.751 -53.856 1.00 0.00 TIP3 H +ATOM 61403 H2 TIP3 12379 -2.743 -40.446 -52.652 1.00 0.00 TIP3 H +ATOM 61404 OH2 TIP3 12380 -16.919 38.517 -55.074 1.00 0.00 TIP3 O +ATOM 61405 H1 TIP3 12380 -17.245 39.069 -55.785 1.00 0.00 TIP3 H +ATOM 61406 H2 TIP3 12380 -17.537 38.725 -54.325 1.00 0.00 TIP3 H +ATOM 61407 OH2 TIP3 12381 -6.438 38.838 -58.823 1.00 0.00 TIP3 O +ATOM 61408 H1 TIP3 12381 -6.524 38.151 -58.150 1.00 0.00 TIP3 H +ATOM 61409 H2 TIP3 12381 -5.712 39.313 -58.380 1.00 0.00 TIP3 H +ATOM 61410 OH2 TIP3 12382 -6.152 37.620 -55.004 1.00 0.00 TIP3 O +ATOM 61411 H1 TIP3 12382 -6.736 38.380 -55.069 1.00 0.00 TIP3 H +ATOM 61412 H2 TIP3 12382 -5.339 38.026 -55.388 1.00 0.00 TIP3 H +ATOM 61413 OH2 TIP3 12383 -12.958 35.788 -57.499 1.00 0.00 TIP3 O +ATOM 61414 H1 TIP3 12383 -13.232 34.872 -57.703 1.00 0.00 TIP3 H +ATOM 61415 H2 TIP3 12383 -13.853 36.132 -57.263 1.00 0.00 TIP3 H +ATOM 61416 OH2 TIP3 12384 -4.678 35.695 -64.685 1.00 0.00 TIP3 O +ATOM 61417 H1 TIP3 12384 -5.587 35.878 -64.355 1.00 0.00 TIP3 H +ATOM 61418 H2 TIP3 12384 -4.395 36.582 -64.969 1.00 0.00 TIP3 H +ATOM 61419 OH2 TIP3 12385 -15.543 36.723 -56.893 1.00 0.00 TIP3 O +ATOM 61420 H1 TIP3 12385 -16.462 36.523 -57.185 1.00 0.00 TIP3 H +ATOM 61421 H2 TIP3 12385 -15.710 37.525 -56.370 1.00 0.00 TIP3 H +ATOM 61422 OH2 TIP3 12386 -10.926 36.249 -53.502 1.00 0.00 TIP3 O +ATOM 61423 H1 TIP3 12386 -10.552 35.986 -52.632 1.00 0.00 TIP3 H +ATOM 61424 H2 TIP3 12386 -11.902 36.245 -53.299 1.00 0.00 TIP3 H +ATOM 61425 OH2 TIP3 12387 -11.342 39.006 -66.058 1.00 0.00 TIP3 O +ATOM 61426 H1 TIP3 12387 -11.636 38.983 -65.122 1.00 0.00 TIP3 H +ATOM 61427 H2 TIP3 12387 -11.584 38.094 -66.268 1.00 0.00 TIP3 H +ATOM 61428 OH2 TIP3 12388 -14.511 39.080 65.327 1.00 0.00 TIP3 O +ATOM 61429 H1 TIP3 12388 -15.103 38.848 66.064 1.00 0.00 TIP3 H +ATOM 61430 H2 TIP3 12388 -15.120 39.584 64.756 1.00 0.00 TIP3 H +ATOM 61431 OH2 TIP3 12389 -21.224 39.065 -59.855 1.00 0.00 TIP3 O +ATOM 61432 H1 TIP3 12389 -20.537 39.005 -59.157 1.00 0.00 TIP3 H +ATOM 61433 H2 TIP3 12389 -20.776 38.693 -60.644 1.00 0.00 TIP3 H +ATOM 61434 OH2 TIP3 12390 -20.248 -40.861 -64.730 1.00 0.00 TIP3 O +ATOM 61435 H1 TIP3 12390 -19.487 -40.357 -65.055 1.00 0.00 TIP3 H +ATOM 61436 H2 TIP3 12390 -20.615 -40.228 -64.086 1.00 0.00 TIP3 H +ATOM 61437 OH2 TIP3 12391 -13.011 38.809 -59.616 1.00 0.00 TIP3 O +ATOM 61438 H1 TIP3 12391 -13.943 39.100 -59.452 1.00 0.00 TIP3 H +ATOM 61439 H2 TIP3 12391 -12.589 38.943 -58.758 1.00 0.00 TIP3 H +ATOM 61440 OH2 TIP3 12392 -8.489 38.699 -56.489 1.00 0.00 TIP3 O +ATOM 61441 H1 TIP3 12392 -9.146 38.865 -55.766 1.00 0.00 TIP3 H +ATOM 61442 H2 TIP3 12392 -9.020 38.561 -57.287 1.00 0.00 TIP3 H +ATOM 61443 OH2 TIP3 12393 -16.771 38.283 -61.393 1.00 0.00 TIP3 O +ATOM 61444 H1 TIP3 12393 -17.055 37.350 -61.367 1.00 0.00 TIP3 H +ATOM 61445 H2 TIP3 12393 -15.950 38.206 -61.893 1.00 0.00 TIP3 H +ATOM 61446 OH2 TIP3 12394 -8.620 39.525 -65.296 1.00 0.00 TIP3 O +ATOM 61447 H1 TIP3 12394 -9.541 39.594 -65.627 1.00 0.00 TIP3 H +ATOM 61448 H2 TIP3 12394 -8.306 40.435 -65.267 1.00 0.00 TIP3 H +ATOM 61449 OH2 TIP3 12395 -18.754 39.124 -53.143 1.00 0.00 TIP3 O +ATOM 61450 H1 TIP3 12395 -19.627 39.523 -53.081 1.00 0.00 TIP3 H +ATOM 61451 H2 TIP3 12395 -18.824 38.367 -52.551 1.00 0.00 TIP3 H +ATOM 61452 OH2 TIP3 12396 -9.947 38.717 -54.243 1.00 0.00 TIP3 O +ATOM 61453 H1 TIP3 12396 -9.412 39.135 -53.548 1.00 0.00 TIP3 H +ATOM 61454 H2 TIP3 12396 -10.427 38.058 -53.705 1.00 0.00 TIP3 H +ATOM 61455 OH2 TIP3 12397 -9.342 38.679 -62.914 1.00 0.00 TIP3 O +ATOM 61456 H1 TIP3 12397 -8.989 38.932 -63.804 1.00 0.00 TIP3 H +ATOM 61457 H2 TIP3 12397 -8.649 38.983 -62.301 1.00 0.00 TIP3 H +ATOM 61458 OH2 TIP3 12398 -11.108 37.386 -61.292 1.00 0.00 TIP3 O +ATOM 61459 H1 TIP3 12398 -11.599 38.006 -60.740 1.00 0.00 TIP3 H +ATOM 61460 H2 TIP3 12398 -10.459 37.946 -61.791 1.00 0.00 TIP3 H +ATOM 61461 OH2 TIP3 12399 -15.525 38.457 -64.573 1.00 0.00 TIP3 O +ATOM 61462 H1 TIP3 12399 -15.616 39.330 -64.164 1.00 0.00 TIP3 H +ATOM 61463 H2 TIP3 12399 -14.617 38.186 -64.344 1.00 0.00 TIP3 H +ATOM 61464 OH2 TIP3 12400 -5.509 38.861 -52.233 1.00 0.00 TIP3 O +ATOM 61465 H1 TIP3 12400 -6.223 39.502 -52.208 1.00 0.00 TIP3 H +ATOM 61466 H2 TIP3 12400 -5.029 39.032 -53.064 1.00 0.00 TIP3 H +ATOM 61467 OH2 TIP3 12401 -18.110 36.328 -57.633 1.00 0.00 TIP3 O +ATOM 61468 H1 TIP3 12401 -18.241 36.355 -58.611 1.00 0.00 TIP3 H +ATOM 61469 H2 TIP3 12401 -18.507 35.457 -57.417 1.00 0.00 TIP3 H +ATOM 61470 OH2 TIP3 12402 -14.412 38.416 -54.099 1.00 0.00 TIP3 O +ATOM 61471 H1 TIP3 12402 -13.928 39.027 -54.655 1.00 0.00 TIP3 H +ATOM 61472 H2 TIP3 12402 -15.350 38.555 -54.354 1.00 0.00 TIP3 H +ATOM 61473 OH2 TIP3 12403 -13.594 36.049 -53.558 1.00 0.00 TIP3 O +ATOM 61474 H1 TIP3 12403 -13.859 37.003 -53.627 1.00 0.00 TIP3 H +ATOM 61475 H2 TIP3 12403 -14.379 35.658 -53.983 1.00 0.00 TIP3 H +ATOM 61476 OH2 TIP3 12404 -9.764 39.287 -51.090 1.00 0.00 TIP3 O +ATOM 61477 H1 TIP3 12404 -10.550 39.641 -50.680 1.00 0.00 TIP3 H +ATOM 61478 H2 TIP3 12404 -9.309 39.000 -50.281 1.00 0.00 TIP3 H +ATOM 61479 OH2 TIP3 12405 -7.995 38.021 -48.788 1.00 0.00 TIP3 O +ATOM 61480 H1 TIP3 12405 -8.106 37.045 -48.871 1.00 0.00 TIP3 H +ATOM 61481 H2 TIP3 12405 -8.270 38.210 -47.877 1.00 0.00 TIP3 H +ATOM 61482 OH2 TIP3 12406 -18.397 39.290 -49.666 1.00 0.00 TIP3 O +ATOM 61483 H1 TIP3 12406 -18.084 38.648 -50.324 1.00 0.00 TIP3 H +ATOM 61484 H2 TIP3 12406 -18.401 38.794 -48.831 1.00 0.00 TIP3 H +ATOM 61485 OH2 TIP3 12407 -13.413 35.506 -50.836 1.00 0.00 TIP3 O +ATOM 61486 H1 TIP3 12407 -12.756 34.778 -50.820 1.00 0.00 TIP3 H +ATOM 61487 H2 TIP3 12407 -13.567 35.576 -51.798 1.00 0.00 TIP3 H +ATOM 61488 OH2 TIP3 12408 -12.940 36.994 -48.689 1.00 0.00 TIP3 O +ATOM 61489 H1 TIP3 12408 -13.229 36.545 -49.517 1.00 0.00 TIP3 H +ATOM 61490 H2 TIP3 12408 -13.589 37.741 -48.679 1.00 0.00 TIP3 H +ATOM 61491 OH2 TIP3 12409 -5.384 39.177 65.151 1.00 0.00 TIP3 O +ATOM 61492 H1 TIP3 12409 -4.649 38.792 65.684 1.00 0.00 TIP3 H +ATOM 61493 H2 TIP3 12409 -6.088 38.533 65.134 1.00 0.00 TIP3 H +ATOM 61494 OH2 TIP3 12410 -2.684 35.926 -48.784 1.00 0.00 TIP3 O +ATOM 61495 H1 TIP3 12410 -2.331 35.312 -49.444 1.00 0.00 TIP3 H +ATOM 61496 H2 TIP3 12410 -2.656 36.759 -49.304 1.00 0.00 TIP3 H +ATOM 61497 OH2 TIP3 12411 -4.964 37.865 -62.334 1.00 0.00 TIP3 O +ATOM 61498 H1 TIP3 12411 -4.807 37.489 -61.443 1.00 0.00 TIP3 H +ATOM 61499 H2 TIP3 12411 -5.619 37.258 -62.718 1.00 0.00 TIP3 H +ATOM 61500 OH2 TIP3 12412 -19.434 38.715 -57.831 1.00 0.00 TIP3 O +ATOM 61501 H1 TIP3 12412 -19.062 37.856 -57.539 1.00 0.00 TIP3 H +ATOM 61502 H2 TIP3 12412 -19.217 39.284 -57.107 1.00 0.00 TIP3 H +ATOM 61503 OH2 TIP3 12413 -3.164 38.088 -50.434 1.00 0.00 TIP3 O +ATOM 61504 H1 TIP3 12413 -4.097 38.380 -50.444 1.00 0.00 TIP3 H +ATOM 61505 H2 TIP3 12413 -3.141 37.537 -51.229 1.00 0.00 TIP3 H +ATOM 61506 OH2 TIP3 12414 -3.249 37.940 -65.941 1.00 0.00 TIP3 O +ATOM 61507 H1 TIP3 12414 -2.636 37.286 -66.302 1.00 0.00 TIP3 H +ATOM 61508 H2 TIP3 12414 -2.579 38.595 -65.614 1.00 0.00 TIP3 H +ATOM 61509 OH2 TIP3 12415 -20.899 38.087 -62.507 1.00 0.00 TIP3 O +ATOM 61510 H1 TIP3 12415 -21.856 38.148 -62.698 1.00 0.00 TIP3 H +ATOM 61511 H2 TIP3 12415 -20.535 38.402 -63.356 1.00 0.00 TIP3 H +ATOM 61512 OH2 TIP3 12416 -20.921 36.702 -54.311 1.00 0.00 TIP3 O +ATOM 61513 H1 TIP3 12416 -21.590 36.459 -53.644 1.00 0.00 TIP3 H +ATOM 61514 H2 TIP3 12416 -21.420 37.343 -54.847 1.00 0.00 TIP3 H +ATOM 61515 OH2 TIP3 12417 -4.185 36.166 -52.503 1.00 0.00 TIP3 O +ATOM 61516 H1 TIP3 12417 -4.990 36.468 -52.952 1.00 0.00 TIP3 H +ATOM 61517 H2 TIP3 12417 -3.971 35.362 -53.027 1.00 0.00 TIP3 H +ATOM 61518 OH2 TIP3 12418 -10.744 37.501 -58.169 1.00 0.00 TIP3 O +ATOM 61519 H1 TIP3 12418 -11.551 36.945 -58.119 1.00 0.00 TIP3 H +ATOM 61520 H2 TIP3 12418 -10.306 37.085 -58.937 1.00 0.00 TIP3 H +ATOM 61521 OH2 TIP3 12419 -5.680 35.682 -58.187 1.00 0.00 TIP3 O +ATOM 61522 H1 TIP3 12419 -5.007 36.232 -58.669 1.00 0.00 TIP3 H +ATOM 61523 H2 TIP3 12419 -6.521 36.071 -58.501 1.00 0.00 TIP3 H +ATOM 61524 OH2 TIP3 12420 -3.995 36.918 -59.964 1.00 0.00 TIP3 O +ATOM 61525 H1 TIP3 12420 -3.283 36.369 -60.363 1.00 0.00 TIP3 H +ATOM 61526 H2 TIP3 12420 -3.478 37.737 -59.793 1.00 0.00 TIP3 H +ATOM 61527 OH2 TIP3 12421 -18.411 36.169 -60.391 1.00 0.00 TIP3 O +ATOM 61528 H1 TIP3 12421 -19.184 36.021 -60.964 1.00 0.00 TIP3 H +ATOM 61529 H2 TIP3 12421 -17.978 35.292 -60.492 1.00 0.00 TIP3 H +ATOM 61530 OH2 TIP3 12422 -19.705 35.968 -64.746 1.00 0.00 TIP3 O +ATOM 61531 H1 TIP3 12422 -19.161 36.662 -65.197 1.00 0.00 TIP3 H +ATOM 61532 H2 TIP3 12422 -20.208 36.517 -64.122 1.00 0.00 TIP3 H +ATOM 61533 OH2 TIP3 12423 -14.003 36.157 -60.650 1.00 0.00 TIP3 O +ATOM 61534 H1 TIP3 12423 -13.077 36.418 -60.736 1.00 0.00 TIP3 H +ATOM 61535 H2 TIP3 12423 -14.061 35.910 -59.728 1.00 0.00 TIP3 H +ATOM 61536 OH2 TIP3 12424 -8.339 36.189 -58.997 1.00 0.00 TIP3 O +ATOM 61537 H1 TIP3 12424 -8.235 36.333 -59.950 1.00 0.00 TIP3 H +ATOM 61538 H2 TIP3 12424 -8.680 35.270 -58.992 1.00 0.00 TIP3 H +ATOM 61539 OH2 TIP3 12425 -6.976 36.155 -63.412 1.00 0.00 TIP3 O +ATOM 61540 H1 TIP3 12425 -7.740 36.733 -63.522 1.00 0.00 TIP3 H +ATOM 61541 H2 TIP3 12425 -7.391 35.326 -63.078 1.00 0.00 TIP3 H +ATOM 61542 OH2 TIP3 12426 -17.955 37.809 66.227 1.00 0.00 TIP3 O +ATOM 61543 H1 TIP3 12426 -17.440 37.442 65.503 1.00 0.00 TIP3 H +ATOM 61544 H2 TIP3 12426 -17.233 38.258 66.693 1.00 0.00 TIP3 H +ATOM 61545 OH2 TIP3 12427 -12.646 38.262 -63.757 1.00 0.00 TIP3 O +ATOM 61546 H1 TIP3 12427 -12.515 37.583 -63.077 1.00 0.00 TIP3 H +ATOM 61547 H2 TIP3 12427 -12.776 39.061 -63.247 1.00 0.00 TIP3 H +ATOM 61548 OH2 TIP3 12428 -18.537 36.774 -50.972 1.00 0.00 TIP3 O +ATOM 61549 H1 TIP3 12428 -18.967 36.010 -50.558 1.00 0.00 TIP3 H +ATOM 61550 H2 TIP3 12428 -17.651 36.728 -50.548 1.00 0.00 TIP3 H +ATOM 61551 OH2 TIP3 12429 -16.574 36.125 -49.291 1.00 0.00 TIP3 O +ATOM 61552 H1 TIP3 12429 -15.684 35.812 -49.535 1.00 0.00 TIP3 H +ATOM 61553 H2 TIP3 12429 -16.926 35.317 -48.882 1.00 0.00 TIP3 H +ATOM 61554 OH2 TIP3 12430 -8.156 35.400 -49.152 1.00 0.00 TIP3 O +ATOM 61555 H1 TIP3 12430 -8.042 34.941 -48.296 1.00 0.00 TIP3 H +ATOM 61556 H2 TIP3 12430 -7.244 35.416 -49.506 1.00 0.00 TIP3 H +ATOM 61557 OH2 TIP3 12431 15.355 38.863 -55.966 1.00 0.00 TIP3 O +ATOM 61558 H1 TIP3 12431 15.865 39.277 -55.252 1.00 0.00 TIP3 H +ATOM 61559 H2 TIP3 12431 15.916 39.084 -56.724 1.00 0.00 TIP3 H +ATOM 61560 OH2 TIP3 12432 3.194 39.498 -59.186 1.00 0.00 TIP3 O +ATOM 61561 H1 TIP3 12432 3.137 40.456 -59.342 1.00 0.00 TIP3 H +ATOM 61562 H2 TIP3 12432 2.511 39.211 -59.814 1.00 0.00 TIP3 H +ATOM 61563 OH2 TIP3 12433 10.893 39.549 -61.014 1.00 0.00 TIP3 O +ATOM 61564 H1 TIP3 12433 11.352 39.256 -60.185 1.00 0.00 TIP3 H +ATOM 61565 H2 TIP3 12433 11.506 40.232 -61.320 1.00 0.00 TIP3 H +ATOM 61566 OH2 TIP3 12434 16.331 -40.481 -53.380 1.00 0.00 TIP3 O +ATOM 61567 H1 TIP3 12434 16.075 -39.629 -53.767 1.00 0.00 TIP3 H +ATOM 61568 H2 TIP3 12434 16.305 -40.354 -52.410 1.00 0.00 TIP3 H +ATOM 61569 OH2 TIP3 12435 1.877 38.462 -55.129 1.00 0.00 TIP3 O +ATOM 61570 H1 TIP3 12435 1.530 39.117 -55.754 1.00 0.00 TIP3 H +ATOM 61571 H2 TIP3 12435 1.312 38.746 -54.364 1.00 0.00 TIP3 H +ATOM 61572 OH2 TIP3 12436 12.549 38.777 -58.906 1.00 0.00 TIP3 O +ATOM 61573 H1 TIP3 12436 12.260 38.102 -58.266 1.00 0.00 TIP3 H +ATOM 61574 H2 TIP3 12436 13.092 39.331 -58.333 1.00 0.00 TIP3 H +ATOM 61575 OH2 TIP3 12437 12.797 37.626 -55.230 1.00 0.00 TIP3 O +ATOM 61576 H1 TIP3 12437 11.971 38.146 -55.375 1.00 0.00 TIP3 H +ATOM 61577 H2 TIP3 12437 13.443 38.035 -55.829 1.00 0.00 TIP3 H +ATOM 61578 OH2 TIP3 12438 5.787 35.823 -57.627 1.00 0.00 TIP3 O +ATOM 61579 H1 TIP3 12438 5.694 34.849 -57.613 1.00 0.00 TIP3 H +ATOM 61580 H2 TIP3 12438 4.967 36.108 -57.182 1.00 0.00 TIP3 H +ATOM 61581 OH2 TIP3 12439 14.240 35.782 -64.515 1.00 0.00 TIP3 O +ATOM 61582 H1 TIP3 12439 13.281 35.880 -64.352 1.00 0.00 TIP3 H +ATOM 61583 H2 TIP3 12439 14.427 36.545 -65.085 1.00 0.00 TIP3 H +ATOM 61584 OH2 TIP3 12440 3.243 36.739 -56.870 1.00 0.00 TIP3 O +ATOM 61585 H1 TIP3 12440 2.282 36.516 -56.949 1.00 0.00 TIP3 H +ATOM 61586 H2 TIP3 12440 3.146 37.508 -56.268 1.00 0.00 TIP3 H +ATOM 61587 OH2 TIP3 12441 7.891 36.219 -53.457 1.00 0.00 TIP3 O +ATOM 61588 H1 TIP3 12441 8.304 35.982 -52.618 1.00 0.00 TIP3 H +ATOM 61589 H2 TIP3 12441 6.922 36.259 -53.286 1.00 0.00 TIP3 H +ATOM 61590 OH2 TIP3 12442 7.513 39.155 -66.176 1.00 0.00 TIP3 O +ATOM 61591 H1 TIP3 12442 7.308 39.295 -65.249 1.00 0.00 TIP3 H +ATOM 61592 H2 TIP3 12442 7.318 38.239 -66.396 1.00 0.00 TIP3 H +ATOM 61593 OH2 TIP3 12443 4.335 39.039 65.338 1.00 0.00 TIP3 O +ATOM 61594 H1 TIP3 12443 3.730 38.809 66.072 1.00 0.00 TIP3 H +ATOM 61595 H2 TIP3 12443 3.726 39.582 64.801 1.00 0.00 TIP3 H +ATOM 61596 OH2 TIP3 12444 -2.345 39.113 -59.842 1.00 0.00 TIP3 O +ATOM 61597 H1 TIP3 12444 -1.646 39.009 -59.164 1.00 0.00 TIP3 H +ATOM 61598 H2 TIP3 12444 -1.939 38.706 -60.630 1.00 0.00 TIP3 H +ATOM 61599 OH2 TIP3 12445 -1.420 -40.871 -64.740 1.00 0.00 TIP3 O +ATOM 61600 H1 TIP3 12445 -0.644 -40.377 -65.058 1.00 0.00 TIP3 H +ATOM 61601 H2 TIP3 12445 -1.778 -40.222 -64.111 1.00 0.00 TIP3 H +ATOM 61602 OH2 TIP3 12446 5.843 38.786 -59.641 1.00 0.00 TIP3 O +ATOM 61603 H1 TIP3 12446 5.024 39.291 -59.447 1.00 0.00 TIP3 H +ATOM 61604 H2 TIP3 12446 6.431 39.170 -58.947 1.00 0.00 TIP3 H +ATOM 61605 OH2 TIP3 12447 10.378 38.588 -56.457 1.00 0.00 TIP3 O +ATOM 61606 H1 TIP3 12447 9.684 38.733 -55.756 1.00 0.00 TIP3 H +ATOM 61607 H2 TIP3 12447 9.784 38.398 -57.198 1.00 0.00 TIP3 H +ATOM 61608 OH2 TIP3 12448 2.110 38.265 -61.417 1.00 0.00 TIP3 O +ATOM 61609 H1 TIP3 12448 1.786 37.372 -61.619 1.00 0.00 TIP3 H +ATOM 61610 H2 TIP3 12448 2.925 38.287 -61.942 1.00 0.00 TIP3 H +ATOM 61611 OH2 TIP3 12449 10.187 39.550 -65.270 1.00 0.00 TIP3 O +ATOM 61612 H1 TIP3 12449 9.376 39.726 -65.777 1.00 0.00 TIP3 H +ATOM 61613 H2 TIP3 12449 10.626 40.406 -65.342 1.00 0.00 TIP3 H +ATOM 61614 OH2 TIP3 12450 0.179 39.223 -52.825 1.00 0.00 TIP3 O +ATOM 61615 H1 TIP3 12450 -0.591 39.566 -53.312 1.00 0.00 TIP3 H +ATOM 61616 H2 TIP3 12450 -0.054 38.317 -52.612 1.00 0.00 TIP3 H +ATOM 61617 OH2 TIP3 12451 9.071 38.523 -54.092 1.00 0.00 TIP3 O +ATOM 61618 H1 TIP3 12451 9.422 39.065 -53.387 1.00 0.00 TIP3 H +ATOM 61619 H2 TIP3 12451 8.448 37.913 -53.667 1.00 0.00 TIP3 H +ATOM 61620 OH2 TIP3 12452 9.457 38.604 -62.989 1.00 0.00 TIP3 O +ATOM 61621 H1 TIP3 12452 9.868 38.977 -63.805 1.00 0.00 TIP3 H +ATOM 61622 H2 TIP3 12452 10.081 38.941 -62.306 1.00 0.00 TIP3 H +ATOM 61623 OH2 TIP3 12453 7.638 37.399 -61.470 1.00 0.00 TIP3 O +ATOM 61624 H1 TIP3 12453 7.334 37.882 -60.665 1.00 0.00 TIP3 H +ATOM 61625 H2 TIP3 12453 8.411 37.965 -61.712 1.00 0.00 TIP3 H +ATOM 61626 OH2 TIP3 12454 3.295 38.456 -64.580 1.00 0.00 TIP3 O +ATOM 61627 H1 TIP3 12454 3.165 39.340 -64.205 1.00 0.00 TIP3 H +ATOM 61628 H2 TIP3 12454 4.174 38.219 -64.226 1.00 0.00 TIP3 H +ATOM 61629 OH2 TIP3 12455 12.944 38.960 -51.711 1.00 0.00 TIP3 O +ATOM 61630 H1 TIP3 12455 12.264 39.639 -51.866 1.00 0.00 TIP3 H +ATOM 61631 H2 TIP3 12455 12.849 38.351 -52.434 1.00 0.00 TIP3 H +ATOM 61632 OH2 TIP3 12456 0.783 36.163 -57.647 1.00 0.00 TIP3 O +ATOM 61633 H1 TIP3 12456 0.370 36.314 -58.518 1.00 0.00 TIP3 H +ATOM 61634 H2 TIP3 12456 0.247 35.401 -57.341 1.00 0.00 TIP3 H +ATOM 61635 OH2 TIP3 12457 4.423 38.395 -54.152 1.00 0.00 TIP3 O +ATOM 61636 H1 TIP3 12457 4.959 39.073 -54.594 1.00 0.00 TIP3 H +ATOM 61637 H2 TIP3 12457 3.490 38.624 -54.362 1.00 0.00 TIP3 H +ATOM 61638 OH2 TIP3 12458 5.233 36.054 -53.449 1.00 0.00 TIP3 O +ATOM 61639 H1 TIP3 12458 5.049 37.012 -53.649 1.00 0.00 TIP3 H +ATOM 61640 H2 TIP3 12458 4.518 35.673 -53.981 1.00 0.00 TIP3 H +ATOM 61641 OH2 TIP3 12459 9.166 39.258 -51.020 1.00 0.00 TIP3 O +ATOM 61642 H1 TIP3 12459 8.346 39.698 -50.771 1.00 0.00 TIP3 H +ATOM 61643 H2 TIP3 12459 9.488 39.003 -50.147 1.00 0.00 TIP3 H +ATOM 61644 OH2 TIP3 12460 10.865 38.007 -48.743 1.00 0.00 TIP3 O +ATOM 61645 H1 TIP3 12460 10.746 37.034 -48.854 1.00 0.00 TIP3 H +ATOM 61646 H2 TIP3 12460 10.573 38.198 -47.841 1.00 0.00 TIP3 H +ATOM 61647 OH2 TIP3 12461 0.605 39.313 -49.664 1.00 0.00 TIP3 O +ATOM 61648 H1 TIP3 12461 0.712 38.665 -50.391 1.00 0.00 TIP3 H +ATOM 61649 H2 TIP3 12461 0.412 38.771 -48.880 1.00 0.00 TIP3 H +ATOM 61650 OH2 TIP3 12462 5.401 35.375 -50.841 1.00 0.00 TIP3 O +ATOM 61651 H1 TIP3 12462 6.230 34.875 -50.916 1.00 0.00 TIP3 H +ATOM 61652 H2 TIP3 12462 5.296 35.649 -51.788 1.00 0.00 TIP3 H +ATOM 61653 OH2 TIP3 12463 5.844 36.991 -48.682 1.00 0.00 TIP3 O +ATOM 61654 H1 TIP3 12463 5.628 36.628 -49.564 1.00 0.00 TIP3 H +ATOM 61655 H2 TIP3 12463 5.297 37.816 -48.707 1.00 0.00 TIP3 H +ATOM 61656 OH2 TIP3 12464 13.453 39.194 65.233 1.00 0.00 TIP3 O +ATOM 61657 H1 TIP3 12464 14.233 38.706 65.574 1.00 0.00 TIP3 H +ATOM 61658 H2 TIP3 12464 12.824 38.509 64.979 1.00 0.00 TIP3 H +ATOM 61659 OH2 TIP3 12465 16.156 35.940 -48.818 1.00 0.00 TIP3 O +ATOM 61660 H1 TIP3 12465 16.537 35.313 -49.453 1.00 0.00 TIP3 H +ATOM 61661 H2 TIP3 12465 16.261 36.781 -49.291 1.00 0.00 TIP3 H +ATOM 61662 OH2 TIP3 12466 13.901 37.916 -62.346 1.00 0.00 TIP3 O +ATOM 61663 H1 TIP3 12466 14.057 37.506 -61.465 1.00 0.00 TIP3 H +ATOM 61664 H2 TIP3 12466 13.234 37.298 -62.710 1.00 0.00 TIP3 H +ATOM 61665 OH2 TIP3 12467 -0.124 38.592 -58.325 1.00 0.00 TIP3 O +ATOM 61666 H1 TIP3 12467 -0.202 37.898 -57.635 1.00 0.00 TIP3 H +ATOM 61667 H2 TIP3 12467 -0.432 39.227 -57.624 1.00 0.00 TIP3 H +ATOM 61668 OH2 TIP3 12468 15.707 38.238 -50.604 1.00 0.00 TIP3 O +ATOM 61669 H1 TIP3 12468 14.761 38.366 -50.385 1.00 0.00 TIP3 H +ATOM 61670 H2 TIP3 12468 15.701 37.423 -51.123 1.00 0.00 TIP3 H +ATOM 61671 OH2 TIP3 12469 15.619 37.923 -65.870 1.00 0.00 TIP3 O +ATOM 61672 H1 TIP3 12469 16.105 37.253 -66.374 1.00 0.00 TIP3 H +ATOM 61673 H2 TIP3 12469 16.369 38.533 -65.662 1.00 0.00 TIP3 H +ATOM 61674 OH2 TIP3 12470 -2.024 38.083 -62.496 1.00 0.00 TIP3 O +ATOM 61675 H1 TIP3 12470 -2.982 38.133 -62.690 1.00 0.00 TIP3 H +ATOM 61676 H2 TIP3 12470 -1.674 38.400 -63.354 1.00 0.00 TIP3 H +ATOM 61677 OH2 TIP3 12471 -2.118 36.490 -54.271 1.00 0.00 TIP3 O +ATOM 61678 H1 TIP3 12471 -2.818 36.512 -53.602 1.00 0.00 TIP3 H +ATOM 61679 H2 TIP3 12471 -2.247 37.325 -54.787 1.00 0.00 TIP3 H +ATOM 61680 OH2 TIP3 12472 14.629 36.334 -52.647 1.00 0.00 TIP3 O +ATOM 61681 H1 TIP3 12472 13.718 36.250 -52.968 1.00 0.00 TIP3 H +ATOM 61682 H2 TIP3 12472 14.909 35.427 -52.934 1.00 0.00 TIP3 H +ATOM 61683 OH2 TIP3 12473 8.066 37.562 -58.290 1.00 0.00 TIP3 O +ATOM 61684 H1 TIP3 12473 7.397 36.941 -57.970 1.00 0.00 TIP3 H +ATOM 61685 H2 TIP3 12473 8.621 37.017 -58.841 1.00 0.00 TIP3 H +ATOM 61686 OH2 TIP3 12474 13.206 35.699 -58.155 1.00 0.00 TIP3 O +ATOM 61687 H1 TIP3 12474 13.794 36.225 -58.751 1.00 0.00 TIP3 H +ATOM 61688 H2 TIP3 12474 12.311 35.983 -58.446 1.00 0.00 TIP3 H +ATOM 61689 OH2 TIP3 12475 14.853 36.892 -59.993 1.00 0.00 TIP3 O +ATOM 61690 H1 TIP3 12475 15.554 36.312 -60.365 1.00 0.00 TIP3 H +ATOM 61691 H2 TIP3 12475 15.368 37.694 -59.773 1.00 0.00 TIP3 H +ATOM 61692 OH2 TIP3 12476 0.485 36.135 -60.479 1.00 0.00 TIP3 O +ATOM 61693 H1 TIP3 12476 -0.387 36.052 -60.904 1.00 0.00 TIP3 H +ATOM 61694 H2 TIP3 12476 0.800 35.209 -60.552 1.00 0.00 TIP3 H +ATOM 61695 OH2 TIP3 12477 -0.878 35.988 -64.764 1.00 0.00 TIP3 O +ATOM 61696 H1 TIP3 12477 -0.293 36.667 -65.187 1.00 0.00 TIP3 H +ATOM 61697 H2 TIP3 12477 -1.337 36.536 -64.108 1.00 0.00 TIP3 H +ATOM 61698 OH2 TIP3 12478 4.833 36.159 -60.552 1.00 0.00 TIP3 O +ATOM 61699 H1 TIP3 12478 5.721 36.535 -60.711 1.00 0.00 TIP3 H +ATOM 61700 H2 TIP3 12478 4.958 35.877 -59.643 1.00 0.00 TIP3 H +ATOM 61701 OH2 TIP3 12479 10.626 36.181 -59.018 1.00 0.00 TIP3 O +ATOM 61702 H1 TIP3 12479 10.601 36.267 -59.974 1.00 0.00 TIP3 H +ATOM 61703 H2 TIP3 12479 10.178 35.317 -58.856 1.00 0.00 TIP3 H +ATOM 61704 OH2 TIP3 12480 11.871 36.189 -63.348 1.00 0.00 TIP3 O +ATOM 61705 H1 TIP3 12480 11.113 36.747 -63.521 1.00 0.00 TIP3 H +ATOM 61706 H2 TIP3 12480 11.464 35.336 -63.070 1.00 0.00 TIP3 H +ATOM 61707 OH2 TIP3 12481 0.854 37.808 66.247 1.00 0.00 TIP3 O +ATOM 61708 H1 TIP3 12481 1.380 37.477 65.509 1.00 0.00 TIP3 H +ATOM 61709 H2 TIP3 12481 1.558 38.287 66.713 1.00 0.00 TIP3 H +ATOM 61710 OH2 TIP3 12482 5.626 38.442 -63.239 1.00 0.00 TIP3 O +ATOM 61711 H1 TIP3 12482 6.077 37.865 -62.597 1.00 0.00 TIP3 H +ATOM 61712 H2 TIP3 12482 6.039 39.301 -63.060 1.00 0.00 TIP3 H +ATOM 61713 OH2 TIP3 12483 0.314 36.784 -50.950 1.00 0.00 TIP3 O +ATOM 61714 H1 TIP3 12483 -0.118 36.007 -50.554 1.00 0.00 TIP3 H +ATOM 61715 H2 TIP3 12483 1.211 36.713 -50.548 1.00 0.00 TIP3 H +ATOM 61716 OH2 TIP3 12484 2.316 36.129 -49.300 1.00 0.00 TIP3 O +ATOM 61717 H1 TIP3 12484 3.196 35.801 -49.524 1.00 0.00 TIP3 H +ATOM 61718 H2 TIP3 12484 1.902 35.356 -48.871 1.00 0.00 TIP3 H +ATOM 61719 OH2 TIP3 12485 10.727 35.410 -49.162 1.00 0.00 TIP3 O +ATOM 61720 H1 TIP3 12485 10.811 34.959 -48.301 1.00 0.00 TIP3 H +ATOM 61721 H2 TIP3 12485 11.654 35.399 -49.480 1.00 0.00 TIP3 H +ATOM 61722 OH2 TIP3 12486 34.069 38.834 -56.049 1.00 0.00 TIP3 O +ATOM 61723 H1 TIP3 12486 34.387 39.163 -55.183 1.00 0.00 TIP3 H +ATOM 61724 H2 TIP3 12486 34.866 39.029 -56.572 1.00 0.00 TIP3 H +ATOM 61725 OH2 TIP3 12487 21.886 39.531 -59.068 1.00 0.00 TIP3 O +ATOM 61726 H1 TIP3 12487 21.969 40.394 -59.494 1.00 0.00 TIP3 H +ATOM 61727 H2 TIP3 12487 21.469 38.996 -59.771 1.00 0.00 TIP3 H +ATOM 61728 OH2 TIP3 12488 29.765 39.581 -60.975 1.00 0.00 TIP3 O +ATOM 61729 H1 TIP3 12488 30.262 39.255 -60.184 1.00 0.00 TIP3 H +ATOM 61730 H2 TIP3 12488 30.342 40.311 -61.247 1.00 0.00 TIP3 H +ATOM 61731 OH2 TIP3 12489 34.658 -40.615 -53.617 1.00 0.00 TIP3 O +ATOM 61732 H1 TIP3 12489 34.356 -39.723 -53.854 1.00 0.00 TIP3 H +ATOM 61733 H2 TIP3 12489 34.943 -40.510 -52.692 1.00 0.00 TIP3 H +ATOM 61734 OH2 TIP3 12490 20.796 38.498 -55.071 1.00 0.00 TIP3 O +ATOM 61735 H1 TIP3 12490 20.478 39.065 -55.774 1.00 0.00 TIP3 H +ATOM 61736 H2 TIP3 12490 20.199 38.738 -54.317 1.00 0.00 TIP3 H +ATOM 61737 OH2 TIP3 12491 31.442 38.674 -58.900 1.00 0.00 TIP3 O +ATOM 61738 H1 TIP3 12491 31.115 38.155 -58.159 1.00 0.00 TIP3 H +ATOM 61739 H2 TIP3 12491 31.911 39.356 -58.382 1.00 0.00 TIP3 H +ATOM 61740 OH2 TIP3 12492 31.794 37.695 -55.045 1.00 0.00 TIP3 O +ATOM 61741 H1 TIP3 12492 31.021 38.272 -55.178 1.00 0.00 TIP3 H +ATOM 61742 H2 TIP3 12492 32.514 38.181 -55.520 1.00 0.00 TIP3 H +ATOM 61743 OH2 TIP3 12493 24.739 35.810 -57.496 1.00 0.00 TIP3 O +ATOM 61744 H1 TIP3 12493 24.534 34.870 -57.656 1.00 0.00 TIP3 H +ATOM 61745 H2 TIP3 12493 23.850 36.145 -57.253 1.00 0.00 TIP3 H +ATOM 61746 OH2 TIP3 12494 33.066 35.702 -64.625 1.00 0.00 TIP3 O +ATOM 61747 H1 TIP3 12494 32.147 35.923 -64.367 1.00 0.00 TIP3 H +ATOM 61748 H2 TIP3 12494 33.316 36.546 -65.050 1.00 0.00 TIP3 H +ATOM 61749 OH2 TIP3 12495 22.124 36.716 -56.902 1.00 0.00 TIP3 O +ATOM 61750 H1 TIP3 12495 21.202 36.553 -57.204 1.00 0.00 TIP3 H +ATOM 61751 H2 TIP3 12495 21.989 37.520 -56.374 1.00 0.00 TIP3 H +ATOM 61752 OH2 TIP3 12496 26.625 36.380 -53.358 1.00 0.00 TIP3 O +ATOM 61753 H1 TIP3 12496 26.851 36.063 -52.474 1.00 0.00 TIP3 H +ATOM 61754 H2 TIP3 12496 25.640 36.305 -53.320 1.00 0.00 TIP3 H +ATOM 61755 OH2 TIP3 12497 26.330 39.025 -66.042 1.00 0.00 TIP3 O +ATOM 61756 H1 TIP3 12497 26.075 39.062 -65.105 1.00 0.00 TIP3 H +ATOM 61757 H2 TIP3 12497 26.165 38.109 -66.287 1.00 0.00 TIP3 H +ATOM 61758 OH2 TIP3 12498 23.179 39.074 65.352 1.00 0.00 TIP3 O +ATOM 61759 H1 TIP3 12498 22.575 38.842 66.079 1.00 0.00 TIP3 H +ATOM 61760 H2 TIP3 12498 22.579 39.596 64.794 1.00 0.00 TIP3 H +ATOM 61761 OH2 TIP3 12499 16.557 39.112 -59.880 1.00 0.00 TIP3 O +ATOM 61762 H1 TIP3 12499 17.184 38.970 -59.127 1.00 0.00 TIP3 H +ATOM 61763 H2 TIP3 12499 16.983 38.616 -60.615 1.00 0.00 TIP3 H +ATOM 61764 OH2 TIP3 12500 17.462 -40.867 -64.760 1.00 0.00 TIP3 O +ATOM 61765 H1 TIP3 12500 18.259 -40.448 -65.134 1.00 0.00 TIP3 H +ATOM 61766 H2 TIP3 12500 17.229 -40.180 -64.128 1.00 0.00 TIP3 H +ATOM 61767 OH2 TIP3 12501 24.747 38.845 -59.652 1.00 0.00 TIP3 O +ATOM 61768 H1 TIP3 12501 23.867 39.215 -59.435 1.00 0.00 TIP3 H +ATOM 61769 H2 TIP3 12501 25.307 39.164 -58.918 1.00 0.00 TIP3 H +ATOM 61770 OH2 TIP3 12502 29.195 38.531 -56.454 1.00 0.00 TIP3 O +ATOM 61771 H1 TIP3 12502 28.499 38.717 -55.780 1.00 0.00 TIP3 H +ATOM 61772 H2 TIP3 12502 28.642 38.383 -57.240 1.00 0.00 TIP3 H +ATOM 61773 OH2 TIP3 12503 20.967 38.278 -61.370 1.00 0.00 TIP3 O +ATOM 61774 H1 TIP3 12503 20.613 37.370 -61.341 1.00 0.00 TIP3 H +ATOM 61775 H2 TIP3 12503 21.782 38.191 -61.875 1.00 0.00 TIP3 H +ATOM 61776 OH2 TIP3 12504 29.038 39.581 -65.274 1.00 0.00 TIP3 O +ATOM 61777 H1 TIP3 12504 28.186 39.701 -65.737 1.00 0.00 TIP3 H +ATOM 61778 H2 TIP3 12504 29.445 40.450 -65.350 1.00 0.00 TIP3 H +ATOM 61779 OH2 TIP3 12505 18.993 39.187 -53.112 1.00 0.00 TIP3 O +ATOM 61780 H1 TIP3 12505 18.088 39.520 -53.090 1.00 0.00 TIP3 H +ATOM 61781 H2 TIP3 12505 18.927 38.392 -52.570 1.00 0.00 TIP3 H +ATOM 61782 OH2 TIP3 12506 27.815 38.725 -54.170 1.00 0.00 TIP3 O +ATOM 61783 H1 TIP3 12506 28.270 39.127 -53.422 1.00 0.00 TIP3 H +ATOM 61784 H2 TIP3 12506 27.234 38.073 -53.746 1.00 0.00 TIP3 H +ATOM 61785 OH2 TIP3 12507 28.425 38.535 -62.958 1.00 0.00 TIP3 O +ATOM 61786 H1 TIP3 12507 28.718 38.959 -63.802 1.00 0.00 TIP3 H +ATOM 61787 H2 TIP3 12507 29.017 38.967 -62.302 1.00 0.00 TIP3 H +ATOM 61788 OH2 TIP3 12508 26.496 37.393 -61.452 1.00 0.00 TIP3 O +ATOM 61789 H1 TIP3 12508 26.198 37.902 -60.665 1.00 0.00 TIP3 H +ATOM 61790 H2 TIP3 12508 27.270 37.937 -61.746 1.00 0.00 TIP3 H +ATOM 61791 OH2 TIP3 12509 22.198 38.448 -64.558 1.00 0.00 TIP3 O +ATOM 61792 H1 TIP3 12509 22.052 39.336 -64.194 1.00 0.00 TIP3 H +ATOM 61793 H2 TIP3 12509 23.116 38.255 -64.317 1.00 0.00 TIP3 H +ATOM 61794 OH2 TIP3 12510 32.214 38.923 -52.239 1.00 0.00 TIP3 O +ATOM 61795 H1 TIP3 12510 31.431 39.470 -52.312 1.00 0.00 TIP3 H +ATOM 61796 H2 TIP3 12510 32.669 38.996 -53.097 1.00 0.00 TIP3 H +ATOM 61797 OH2 TIP3 12511 19.574 36.333 -57.641 1.00 0.00 TIP3 O +ATOM 61798 H1 TIP3 12511 19.456 36.341 -58.620 1.00 0.00 TIP3 H +ATOM 61799 H2 TIP3 12511 19.199 35.457 -57.411 1.00 0.00 TIP3 H +ATOM 61800 OH2 TIP3 12512 23.286 38.464 -54.067 1.00 0.00 TIP3 O +ATOM 61801 H1 TIP3 12512 23.812 39.014 -54.659 1.00 0.00 TIP3 H +ATOM 61802 H2 TIP3 12512 22.360 38.569 -54.376 1.00 0.00 TIP3 H +ATOM 61803 OH2 TIP3 12513 24.087 36.060 -53.584 1.00 0.00 TIP3 O +ATOM 61804 H1 TIP3 12513 23.835 37.019 -53.641 1.00 0.00 TIP3 H +ATOM 61805 H2 TIP3 12513 23.310 35.673 -54.019 1.00 0.00 TIP3 H +ATOM 61806 OH2 TIP3 12514 28.005 39.327 -51.034 1.00 0.00 TIP3 O +ATOM 61807 H1 TIP3 12514 27.165 39.659 -50.707 1.00 0.00 TIP3 H +ATOM 61808 H2 TIP3 12514 28.374 39.046 -50.179 1.00 0.00 TIP3 H +ATOM 61809 OH2 TIP3 12515 29.680 38.031 -48.847 1.00 0.00 TIP3 O +ATOM 61810 H1 TIP3 12515 29.629 37.047 -48.870 1.00 0.00 TIP3 H +ATOM 61811 H2 TIP3 12515 29.453 38.220 -47.918 1.00 0.00 TIP3 H +ATOM 61812 OH2 TIP3 12516 19.459 39.321 -49.661 1.00 0.00 TIP3 O +ATOM 61813 H1 TIP3 12516 19.579 38.635 -50.345 1.00 0.00 TIP3 H +ATOM 61814 H2 TIP3 12516 19.270 38.796 -48.861 1.00 0.00 TIP3 H +ATOM 61815 OH2 TIP3 12517 24.390 35.575 -50.889 1.00 0.00 TIP3 O +ATOM 61816 H1 TIP3 12517 24.927 34.762 -50.823 1.00 0.00 TIP3 H +ATOM 61817 H2 TIP3 12517 24.154 35.563 -51.839 1.00 0.00 TIP3 H +ATOM 61818 OH2 TIP3 12518 24.702 37.032 -48.680 1.00 0.00 TIP3 O +ATOM 61819 H1 TIP3 12518 24.482 36.580 -49.527 1.00 0.00 TIP3 H +ATOM 61820 H2 TIP3 12518 24.087 37.796 -48.701 1.00 0.00 TIP3 H +ATOM 61821 OH2 TIP3 12519 32.323 39.195 65.204 1.00 0.00 TIP3 O +ATOM 61822 H1 TIP3 12519 33.081 38.742 65.632 1.00 0.00 TIP3 H +ATOM 61823 H2 TIP3 12519 31.682 38.501 65.048 1.00 0.00 TIP3 H +ATOM 61824 OH2 TIP3 12520 35.036 35.960 -48.817 1.00 0.00 TIP3 O +ATOM 61825 H1 TIP3 12520 35.402 35.309 -49.439 1.00 0.00 TIP3 H +ATOM 61826 H2 TIP3 12520 35.095 36.785 -49.335 1.00 0.00 TIP3 H +ATOM 61827 OH2 TIP3 12521 32.834 37.884 -62.347 1.00 0.00 TIP3 O +ATOM 61828 H1 TIP3 12521 32.840 37.524 -61.442 1.00 0.00 TIP3 H +ATOM 61829 H2 TIP3 12521 32.085 37.387 -62.730 1.00 0.00 TIP3 H +ATOM 61830 OH2 TIP3 12522 18.176 38.708 -57.750 1.00 0.00 TIP3 O +ATOM 61831 H1 TIP3 12522 18.652 37.869 -57.556 1.00 0.00 TIP3 H +ATOM 61832 H2 TIP3 12522 18.601 39.296 -57.151 1.00 0.00 TIP3 H +ATOM 61833 OH2 TIP3 12523 34.554 38.168 -50.494 1.00 0.00 TIP3 O +ATOM 61834 H1 TIP3 12523 33.606 38.381 -50.444 1.00 0.00 TIP3 H +ATOM 61835 H2 TIP3 12523 34.528 37.510 -51.199 1.00 0.00 TIP3 H +ATOM 61836 OH2 TIP3 12524 34.442 37.899 -65.831 1.00 0.00 TIP3 O +ATOM 61837 H1 TIP3 12524 34.991 37.298 -66.355 1.00 0.00 TIP3 H +ATOM 61838 H2 TIP3 12524 35.109 38.600 -65.646 1.00 0.00 TIP3 H +ATOM 61839 OH2 TIP3 12525 16.778 38.240 -62.478 1.00 0.00 TIP3 O +ATOM 61840 H1 TIP3 12525 15.862 38.004 -62.732 1.00 0.00 TIP3 H +ATOM 61841 H2 TIP3 12525 17.192 38.330 -63.366 1.00 0.00 TIP3 H +ATOM 61842 OH2 TIP3 12526 16.810 36.740 -54.316 1.00 0.00 TIP3 O +ATOM 61843 H1 TIP3 12526 16.150 36.419 -53.677 1.00 0.00 TIP3 H +ATOM 61844 H2 TIP3 12526 16.302 37.282 -54.928 1.00 0.00 TIP3 H +ATOM 61845 OH2 TIP3 12527 33.547 36.187 -52.532 1.00 0.00 TIP3 O +ATOM 61846 H1 TIP3 12527 32.738 36.457 -52.987 1.00 0.00 TIP3 H +ATOM 61847 H2 TIP3 12527 33.753 35.349 -53.004 1.00 0.00 TIP3 H +ATOM 61848 OH2 TIP3 12528 26.999 37.543 -58.146 1.00 0.00 TIP3 O +ATOM 61849 H1 TIP3 12528 26.231 36.961 -57.996 1.00 0.00 TIP3 H +ATOM 61850 H2 TIP3 12528 27.455 37.057 -58.843 1.00 0.00 TIP3 H +ATOM 61851 OH2 TIP3 12529 31.985 35.577 -58.169 1.00 0.00 TIP3 O +ATOM 61852 H1 TIP3 12529 32.601 36.239 -58.570 1.00 0.00 TIP3 H +ATOM 61853 H2 TIP3 12529 31.135 36.018 -58.430 1.00 0.00 TIP3 H +ATOM 61854 OH2 TIP3 12530 33.501 36.873 -59.904 1.00 0.00 TIP3 O +ATOM 61855 H1 TIP3 12530 34.144 36.208 -60.211 1.00 0.00 TIP3 H +ATOM 61856 H2 TIP3 12530 33.958 37.696 -59.630 1.00 0.00 TIP3 H +ATOM 61857 OH2 TIP3 12531 19.300 36.161 -60.389 1.00 0.00 TIP3 O +ATOM 61858 H1 TIP3 12531 18.538 35.995 -60.970 1.00 0.00 TIP3 H +ATOM 61859 H2 TIP3 12531 19.755 35.303 -60.490 1.00 0.00 TIP3 H +ATOM 61860 OH2 TIP3 12532 17.988 35.969 -64.759 1.00 0.00 TIP3 O +ATOM 61861 H1 TIP3 12532 18.556 36.644 -65.206 1.00 0.00 TIP3 H +ATOM 61862 H2 TIP3 12532 17.489 36.503 -64.133 1.00 0.00 TIP3 H +ATOM 61863 OH2 TIP3 12533 23.793 36.130 -60.652 1.00 0.00 TIP3 O +ATOM 61864 H1 TIP3 12533 24.662 36.552 -60.656 1.00 0.00 TIP3 H +ATOM 61865 H2 TIP3 12533 23.673 35.970 -59.710 1.00 0.00 TIP3 H +ATOM 61866 OH2 TIP3 12534 29.572 36.063 -59.029 1.00 0.00 TIP3 O +ATOM 61867 H1 TIP3 12534 29.418 36.368 -59.924 1.00 0.00 TIP3 H +ATOM 61868 H2 TIP3 12534 28.940 35.328 -58.905 1.00 0.00 TIP3 H +ATOM 61869 OH2 TIP3 12535 30.792 36.273 -63.303 1.00 0.00 TIP3 O +ATOM 61870 H1 TIP3 12535 30.034 36.804 -63.573 1.00 0.00 TIP3 H +ATOM 61871 H2 TIP3 12535 30.347 35.423 -63.110 1.00 0.00 TIP3 H +ATOM 61872 OH2 TIP3 12536 19.728 37.805 66.217 1.00 0.00 TIP3 O +ATOM 61873 H1 TIP3 12536 20.242 37.449 65.487 1.00 0.00 TIP3 H +ATOM 61874 H2 TIP3 12536 20.440 38.282 66.668 1.00 0.00 TIP3 H +ATOM 61875 OH2 TIP3 12537 24.925 38.508 -63.600 1.00 0.00 TIP3 O +ATOM 61876 H1 TIP3 12537 25.161 37.928 -62.846 1.00 0.00 TIP3 H +ATOM 61877 H2 TIP3 12537 24.905 39.352 -63.147 1.00 0.00 TIP3 H +ATOM 61878 OH2 TIP3 12538 19.150 36.813 -50.973 1.00 0.00 TIP3 O +ATOM 61879 H1 TIP3 12538 18.735 36.026 -50.580 1.00 0.00 TIP3 H +ATOM 61880 H2 TIP3 12538 20.050 36.751 -50.580 1.00 0.00 TIP3 H +ATOM 61881 OH2 TIP3 12539 21.171 36.140 -49.300 1.00 0.00 TIP3 O +ATOM 61882 H1 TIP3 12539 22.053 35.804 -49.542 1.00 0.00 TIP3 H +ATOM 61883 H2 TIP3 12539 20.797 35.338 -48.888 1.00 0.00 TIP3 H +ATOM 61884 OH2 TIP3 12540 29.605 35.420 -49.114 1.00 0.00 TIP3 O +ATOM 61885 H1 TIP3 12540 29.661 34.938 -48.257 1.00 0.00 TIP3 H +ATOM 61886 H2 TIP3 12540 30.538 35.381 -49.421 1.00 0.00 TIP3 H +ATOM 61887 OH2 TIP3 12541 39.463 38.640 -55.143 1.00 0.00 TIP3 O +ATOM 61888 H1 TIP3 12541 39.252 39.209 -55.883 1.00 0.00 TIP3 H +ATOM 61889 H2 TIP3 12541 38.854 38.892 -54.421 1.00 0.00 TIP3 H +ATOM 61890 OH2 TIP3 12542 35.272 39.285 -59.705 1.00 0.00 TIP3 O +ATOM 61891 H1 TIP3 12542 35.967 39.244 -59.014 1.00 0.00 TIP3 H +ATOM 61892 H2 TIP3 12542 35.858 39.299 -60.478 1.00 0.00 TIP3 H +ATOM 61893 OH2 TIP3 12543 36.302 -40.789 -64.873 1.00 0.00 TIP3 O +ATOM 61894 H1 TIP3 12543 37.110 -40.309 -65.117 1.00 0.00 TIP3 H +ATOM 61895 H2 TIP3 12543 35.908 -40.125 -64.281 1.00 0.00 TIP3 H +ATOM 61896 OH2 TIP3 12544 -40.097 38.295 -61.508 1.00 0.00 TIP3 O +ATOM 61897 H1 TIP3 12544 -40.535 37.447 -61.292 1.00 0.00 TIP3 H +ATOM 61898 H2 TIP3 12544 -39.274 37.979 -61.896 1.00 0.00 TIP3 H +ATOM 61899 OH2 TIP3 12545 37.805 39.201 -53.071 1.00 0.00 TIP3 O +ATOM 61900 H1 TIP3 12545 36.909 39.522 -53.168 1.00 0.00 TIP3 H +ATOM 61901 H2 TIP3 12545 37.689 38.385 -52.574 1.00 0.00 TIP3 H +ATOM 61902 OH2 TIP3 12546 38.427 36.252 -57.570 1.00 0.00 TIP3 O +ATOM 61903 H1 TIP3 12546 38.334 36.485 -58.519 1.00 0.00 TIP3 H +ATOM 61904 H2 TIP3 12546 37.985 35.407 -57.439 1.00 0.00 TIP3 H +ATOM 61905 OH2 TIP3 12547 38.355 39.396 -49.603 1.00 0.00 TIP3 O +ATOM 61906 H1 TIP3 12547 38.521 38.703 -50.278 1.00 0.00 TIP3 H +ATOM 61907 H2 TIP3 12547 38.283 38.877 -48.779 1.00 0.00 TIP3 H +ATOM 61908 OH2 TIP3 12548 36.748 38.694 -56.953 1.00 0.00 TIP3 O +ATOM 61909 H1 TIP3 12548 37.245 37.955 -57.391 1.00 0.00 TIP3 H +ATOM 61910 H2 TIP3 12548 37.361 39.352 -57.266 1.00 0.00 TIP3 H +ATOM 61911 OH2 TIP3 12549 35.647 37.867 -62.981 1.00 0.00 TIP3 O +ATOM 61912 H1 TIP3 12549 34.727 38.212 -62.987 1.00 0.00 TIP3 H +ATOM 61913 H2 TIP3 12549 36.058 38.464 -63.645 1.00 0.00 TIP3 H +ATOM 61914 OH2 TIP3 12550 35.664 36.686 -54.277 1.00 0.00 TIP3 O +ATOM 61915 H1 TIP3 12550 34.958 36.471 -53.649 1.00 0.00 TIP3 H +ATOM 61916 H2 TIP3 12550 35.252 37.342 -54.863 1.00 0.00 TIP3 H +ATOM 61917 OH2 TIP3 12551 37.807 35.647 -60.326 1.00 0.00 TIP3 O +ATOM 61918 H1 TIP3 12551 37.474 35.699 -61.219 1.00 0.00 TIP3 H +ATOM 61919 H2 TIP3 12551 38.723 35.371 -60.464 1.00 0.00 TIP3 H +ATOM 61920 OH2 TIP3 12552 36.818 35.971 -64.707 1.00 0.00 TIP3 O +ATOM 61921 H1 TIP3 12552 37.412 36.602 -65.196 1.00 0.00 TIP3 H +ATOM 61922 H2 TIP3 12552 36.322 36.624 -64.174 1.00 0.00 TIP3 H +ATOM 61923 OH2 TIP3 12553 38.569 37.718 66.330 1.00 0.00 TIP3 O +ATOM 61924 H1 TIP3 12553 39.081 37.405 65.577 1.00 0.00 TIP3 H +ATOM 61925 H2 TIP3 12553 39.319 38.214 66.706 1.00 0.00 TIP3 H +ATOM 61926 OH2 TIP3 12554 38.136 36.801 -50.863 1.00 0.00 TIP3 O +ATOM 61927 H1 TIP3 12554 37.679 36.007 -50.541 1.00 0.00 TIP3 H +ATOM 61928 H2 TIP3 12554 39.071 36.650 -50.650 1.00 0.00 TIP3 H +ATOM 61929 OH2 TIP3 12555 -28.165 -30.048 -41.756 1.00 0.00 TIP3 O +ATOM 61930 H1 TIP3 12555 -28.234 -29.070 -41.710 1.00 0.00 TIP3 H +ATOM 61931 H2 TIP3 12555 -28.929 -30.279 -42.312 1.00 0.00 TIP3 H +ATOM 61932 OH2 TIP3 12556 -29.316 -30.828 -38.227 1.00 0.00 TIP3 O +ATOM 61933 H1 TIP3 12556 -29.339 -31.446 -37.478 1.00 0.00 TIP3 H +ATOM 61934 H2 TIP3 12556 -29.746 -31.341 -38.933 1.00 0.00 TIP3 H +ATOM 61935 OH2 TIP3 12557 -36.895 -31.138 -36.718 1.00 0.00 TIP3 O +ATOM 61936 H1 TIP3 12557 -36.914 -31.799 -35.995 1.00 0.00 TIP3 H +ATOM 61937 H2 TIP3 12557 -36.212 -30.540 -36.387 1.00 0.00 TIP3 H +ATOM 61938 OH2 TIP3 12558 -25.684 -27.858 -39.902 1.00 0.00 TIP3 O +ATOM 61939 H1 TIP3 12558 -26.069 -28.584 -39.402 1.00 0.00 TIP3 H +ATOM 61940 H2 TIP3 12558 -25.626 -27.163 -39.224 1.00 0.00 TIP3 H +ATOM 61941 OH2 TIP3 12559 -36.069 -26.665 -38.184 1.00 0.00 TIP3 O +ATOM 61942 H1 TIP3 12559 -36.358 -27.547 -38.491 1.00 0.00 TIP3 H +ATOM 61943 H2 TIP3 12559 -35.116 -26.846 -38.140 1.00 0.00 TIP3 H +ATOM 61944 OH2 TIP3 12560 -39.322 -33.204 -42.739 1.00 0.00 TIP3 O +ATOM 61945 H1 TIP3 12560 -39.683 -32.285 -42.763 1.00 0.00 TIP3 H +ATOM 61946 H2 TIP3 12560 -40.040 -33.701 -43.134 1.00 0.00 TIP3 H +ATOM 61947 OH2 TIP3 12561 -38.664 -30.916 -40.383 1.00 0.00 TIP3 O +ATOM 61948 H1 TIP3 12561 -38.377 -31.803 -40.089 1.00 0.00 TIP3 H +ATOM 61949 H2 TIP3 12561 -38.109 -30.756 -41.163 1.00 0.00 TIP3 H +ATOM 61950 OH2 TIP3 12562 -28.570 -22.706 -39.673 1.00 0.00 TIP3 O +ATOM 61951 H1 TIP3 12562 -27.861 -23.346 -39.946 1.00 0.00 TIP3 H +ATOM 61952 H2 TIP3 12562 -28.697 -23.051 -38.777 1.00 0.00 TIP3 H +ATOM 61953 OH2 TIP3 12563 -30.971 -28.440 -37.666 1.00 0.00 TIP3 O +ATOM 61954 H1 TIP3 12563 -30.643 -29.023 -38.365 1.00 0.00 TIP3 H +ATOM 61955 H2 TIP3 12563 -30.131 -28.251 -37.209 1.00 0.00 TIP3 H +ATOM 61956 OH2 TIP3 12564 -22.500 -36.703 -36.809 1.00 0.00 TIP3 O +ATOM 61957 H1 TIP3 12564 -22.158 -36.022 -36.192 1.00 0.00 TIP3 H +ATOM 61958 H2 TIP3 12564 -21.940 -36.558 -37.597 1.00 0.00 TIP3 H +ATOM 61959 OH2 TIP3 12565 -27.803 -33.953 -37.367 1.00 0.00 TIP3 O +ATOM 61960 H1 TIP3 12565 -27.612 -34.914 -37.370 1.00 0.00 TIP3 H +ATOM 61961 H2 TIP3 12565 -27.899 -33.807 -38.327 1.00 0.00 TIP3 H +ATOM 61962 OH2 TIP3 12566 -34.722 -35.851 -40.226 1.00 0.00 TIP3 O +ATOM 61963 H1 TIP3 12566 -34.560 -35.038 -40.743 1.00 0.00 TIP3 H +ATOM 61964 H2 TIP3 12566 -35.024 -36.464 -40.930 1.00 0.00 TIP3 H +ATOM 61965 OH2 TIP3 12567 -26.906 -35.850 -41.846 1.00 0.00 TIP3 O +ATOM 61966 H1 TIP3 12567 -26.292 -36.100 -41.119 1.00 0.00 TIP3 H +ATOM 61967 H2 TIP3 12567 -26.370 -35.196 -42.318 1.00 0.00 TIP3 H +ATOM 61968 OH2 TIP3 12568 -37.919 -33.391 -39.519 1.00 0.00 TIP3 O +ATOM 61969 H1 TIP3 12568 -37.372 -34.011 -39.018 1.00 0.00 TIP3 H +ATOM 61970 H2 TIP3 12568 -37.892 -33.810 -40.396 1.00 0.00 TIP3 H +ATOM 61971 OH2 TIP3 12569 -32.942 -31.895 -40.059 1.00 0.00 TIP3 O +ATOM 61972 H1 TIP3 12569 -32.223 -32.476 -39.755 1.00 0.00 TIP3 H +ATOM 61973 H2 TIP3 12569 -33.407 -32.510 -40.663 1.00 0.00 TIP3 H +ATOM 61974 OH2 TIP3 12570 -21.848 -35.231 -34.698 1.00 0.00 TIP3 O +ATOM 61975 H1 TIP3 12570 -22.581 -34.597 -34.887 1.00 0.00 TIP3 H +ATOM 61976 H2 TIP3 12570 -21.930 -35.381 -33.751 1.00 0.00 TIP3 H +ATOM 61977 OH2 TIP3 12571 -35.752 -36.887 -36.156 1.00 0.00 TIP3 O +ATOM 61978 H1 TIP3 12571 -36.063 -36.359 -36.919 1.00 0.00 TIP3 H +ATOM 61979 H2 TIP3 12571 -36.425 -36.671 -35.468 1.00 0.00 TIP3 H +ATOM 61980 OH2 TIP3 12572 -28.524 -27.482 -42.609 1.00 0.00 TIP3 O +ATOM 61981 H1 TIP3 12572 -28.725 -27.734 -43.523 1.00 0.00 TIP3 H +ATOM 61982 H2 TIP3 12572 -28.812 -26.548 -42.573 1.00 0.00 TIP3 H +ATOM 61983 OH2 TIP3 12573 -33.284 -29.320 -35.956 1.00 0.00 TIP3 O +ATOM 61984 H1 TIP3 12573 -33.980 -28.695 -35.667 1.00 0.00 TIP3 H +ATOM 61985 H2 TIP3 12573 -32.577 -28.715 -36.242 1.00 0.00 TIP3 H +ATOM 61986 OH2 TIP3 12574 -25.186 -36.331 -39.787 1.00 0.00 TIP3 O +ATOM 61987 H1 TIP3 12574 -25.319 -37.200 -39.375 1.00 0.00 TIP3 H +ATOM 61988 H2 TIP3 12574 -24.395 -36.034 -39.307 1.00 0.00 TIP3 H +ATOM 61989 OH2 TIP3 12575 -36.180 -35.104 -38.121 1.00 0.00 TIP3 O +ATOM 61990 H1 TIP3 12575 -35.572 -34.413 -37.786 1.00 0.00 TIP3 H +ATOM 61991 H2 TIP3 12575 -35.661 -35.477 -38.882 1.00 0.00 TIP3 H +ATOM 61992 OH2 TIP3 12576 -34.799 -27.280 -35.140 1.00 0.00 TIP3 O +ATOM 61993 H1 TIP3 12576 -34.860 -26.354 -35.442 1.00 0.00 TIP3 H +ATOM 61994 H2 TIP3 12576 -35.671 -27.385 -34.689 1.00 0.00 TIP3 H +ATOM 61995 OH2 TIP3 12577 -38.540 -27.676 -44.396 1.00 0.00 TIP3 O +ATOM 61996 H1 TIP3 12577 -39.104 -27.457 -45.148 1.00 0.00 TIP3 H +ATOM 61997 H2 TIP3 12577 -38.610 -26.932 -43.776 1.00 0.00 TIP3 H +ATOM 61998 OH2 TIP3 12578 -25.138 -26.002 -37.541 1.00 0.00 TIP3 O +ATOM 61999 H1 TIP3 12578 -26.109 -25.887 -37.435 1.00 0.00 TIP3 H +ATOM 62000 H2 TIP3 12578 -24.875 -25.097 -37.784 1.00 0.00 TIP3 H +ATOM 62001 OH2 TIP3 12579 -24.778 -37.704 -36.002 1.00 0.00 TIP3 O +ATOM 62002 H1 TIP3 12579 -25.506 -37.165 -36.323 1.00 0.00 TIP3 H +ATOM 62003 H2 TIP3 12579 -24.059 -37.439 -36.636 1.00 0.00 TIP3 H +ATOM 62004 OH2 TIP3 12580 -31.841 -39.577 -38.744 1.00 0.00 TIP3 O +ATOM 62005 H1 TIP3 12580 -31.912 -40.514 -38.537 1.00 0.00 TIP3 H +ATOM 62006 H2 TIP3 12580 -32.666 -39.233 -38.352 1.00 0.00 TIP3 H +ATOM 62007 OH2 TIP3 12581 -26.896 -24.231 -41.010 1.00 0.00 TIP3 O +ATOM 62008 H1 TIP3 12581 -26.450 -24.980 -41.466 1.00 0.00 TIP3 H +ATOM 62009 H2 TIP3 12581 -26.333 -23.490 -41.338 1.00 0.00 TIP3 H +ATOM 62010 OH2 TIP3 12582 -25.634 -26.310 -42.439 1.00 0.00 TIP3 O +ATOM 62011 H1 TIP3 12582 -25.948 -26.987 -43.062 1.00 0.00 TIP3 H +ATOM 62012 H2 TIP3 12582 -25.612 -26.817 -41.608 1.00 0.00 TIP3 H +ATOM 62013 OH2 TIP3 12583 -24.054 -27.685 -33.954 1.00 0.00 TIP3 O +ATOM 62014 H1 TIP3 12583 -23.899 -28.382 -34.633 1.00 0.00 TIP3 H +ATOM 62015 H2 TIP3 12583 -23.821 -26.873 -34.444 1.00 0.00 TIP3 H +ATOM 62016 OH2 TIP3 12584 -29.560 -30.849 -44.219 1.00 0.00 TIP3 O +ATOM 62017 H1 TIP3 12584 -30.241 -30.243 -44.573 1.00 0.00 TIP3 H +ATOM 62018 H2 TIP3 12584 -28.824 -30.712 -44.845 1.00 0.00 TIP3 H +ATOM 62019 OH2 TIP3 12585 -29.449 -32.207 -47.210 1.00 0.00 TIP3 O +ATOM 62020 H1 TIP3 12585 -28.764 -32.210 -46.519 1.00 0.00 TIP3 H +ATOM 62021 H2 TIP3 12585 -29.144 -32.962 -47.721 1.00 0.00 TIP3 H +ATOM 62022 OH2 TIP3 12586 -22.135 -31.373 -35.939 1.00 0.00 TIP3 O +ATOM 62023 H1 TIP3 12586 -22.783 -30.641 -35.911 1.00 0.00 TIP3 H +ATOM 62024 H2 TIP3 12586 -21.617 -31.128 -36.728 1.00 0.00 TIP3 H +ATOM 62025 OH2 TIP3 12587 -26.058 -30.662 -43.276 1.00 0.00 TIP3 O +ATOM 62026 H1 TIP3 12587 -26.796 -30.387 -42.683 1.00 0.00 TIP3 H +ATOM 62027 H2 TIP3 12587 -25.567 -31.290 -42.717 1.00 0.00 TIP3 H +ATOM 62028 OH2 TIP3 12588 -26.153 -32.454 -34.124 1.00 0.00 TIP3 O +ATOM 62029 H1 TIP3 12588 -26.164 -31.616 -33.631 1.00 0.00 TIP3 H +ATOM 62030 H2 TIP3 12588 -26.766 -32.189 -34.837 1.00 0.00 TIP3 H +ATOM 62031 OH2 TIP3 12589 -34.466 -29.961 -41.343 1.00 0.00 TIP3 O +ATOM 62032 H1 TIP3 12589 -34.839 -30.358 -42.171 1.00 0.00 TIP3 H +ATOM 62033 H2 TIP3 12589 -33.852 -30.659 -41.025 1.00 0.00 TIP3 H +ATOM 62034 OH2 TIP3 12590 -33.106 -26.525 -38.721 1.00 0.00 TIP3 O +ATOM 62035 H1 TIP3 12590 -33.159 -27.100 -39.496 1.00 0.00 TIP3 H +ATOM 62036 H2 TIP3 12590 -32.377 -26.942 -38.222 1.00 0.00 TIP3 H +ATOM 62037 OH2 TIP3 12591 -34.176 -31.223 -37.671 1.00 0.00 TIP3 O +ATOM 62038 H1 TIP3 12591 -33.649 -31.152 -38.493 1.00 0.00 TIP3 H +ATOM 62039 H2 TIP3 12591 -33.762 -30.544 -37.091 1.00 0.00 TIP3 H +ATOM 62040 OH2 TIP3 12592 -27.690 -25.604 -36.967 1.00 0.00 TIP3 O +ATOM 62041 H1 TIP3 12592 -27.980 -24.983 -36.288 1.00 0.00 TIP3 H +ATOM 62042 H2 TIP3 12592 -27.955 -26.465 -36.572 1.00 0.00 TIP3 H +ATOM 62043 OH2 TIP3 12593 -33.194 -26.799 -32.939 1.00 0.00 TIP3 O +ATOM 62044 H1 TIP3 12593 -33.656 -26.058 -32.486 1.00 0.00 TIP3 H +ATOM 62045 H2 TIP3 12593 -33.820 -26.994 -33.681 1.00 0.00 TIP3 H +ATOM 62046 OH2 TIP3 12594 -27.179 -31.380 -45.628 1.00 0.00 TIP3 O +ATOM 62047 H1 TIP3 12594 -26.642 -31.214 -44.816 1.00 0.00 TIP3 H +ATOM 62048 H2 TIP3 12594 -26.705 -30.896 -46.343 1.00 0.00 TIP3 H +ATOM 62049 OH2 TIP3 12595 -36.217 -30.581 -33.895 1.00 0.00 TIP3 O +ATOM 62050 H1 TIP3 12595 -36.186 -29.932 -33.175 1.00 0.00 TIP3 H +ATOM 62051 H2 TIP3 12595 -37.195 -30.635 -34.013 1.00 0.00 TIP3 H +ATOM 62052 OH2 TIP3 12596 -29.526 -24.816 -42.161 1.00 0.00 TIP3 O +ATOM 62053 H1 TIP3 12596 -28.996 -24.474 -41.424 1.00 0.00 TIP3 H +ATOM 62054 H2 TIP3 12596 -29.939 -24.081 -42.615 1.00 0.00 TIP3 H +ATOM 62055 OH2 TIP3 12597 -34.936 -24.791 -32.223 1.00 0.00 TIP3 O +ATOM 62056 H1 TIP3 12597 -35.020 -24.833 -33.193 1.00 0.00 TIP3 H +ATOM 62057 H2 TIP3 12597 -35.871 -24.887 -31.949 1.00 0.00 TIP3 H +ATOM 62058 OH2 TIP3 12598 -23.424 -39.611 -45.663 1.00 0.00 TIP3 O +ATOM 62059 H1 TIP3 12598 -24.358 -39.580 -45.408 1.00 0.00 TIP3 H +ATOM 62060 H2 TIP3 12598 -23.277 -38.785 -46.150 1.00 0.00 TIP3 H +ATOM 62061 OH2 TIP3 12599 -35.535 -30.927 -43.678 1.00 0.00 TIP3 O +ATOM 62062 H1 TIP3 12599 -35.801 -30.171 -44.260 1.00 0.00 TIP3 H +ATOM 62063 H2 TIP3 12599 -36.137 -31.608 -43.992 1.00 0.00 TIP3 H +ATOM 62064 OH2 TIP3 12600 -22.351 -25.349 -47.282 1.00 0.00 TIP3 O +ATOM 62065 H1 TIP3 12600 -22.177 -24.394 -47.228 1.00 0.00 TIP3 H +ATOM 62066 H2 TIP3 12600 -21.435 -25.677 -47.314 1.00 0.00 TIP3 H +ATOM 62067 OH2 TIP3 12601 -39.238 -28.469 -34.879 1.00 0.00 TIP3 O +ATOM 62068 H1 TIP3 12601 -39.832 -28.455 -35.645 1.00 0.00 TIP3 H +ATOM 62069 H2 TIP3 12601 -39.340 -29.400 -34.628 1.00 0.00 TIP3 H +ATOM 62070 OH2 TIP3 12602 -39.023 -25.406 -38.237 1.00 0.00 TIP3 O +ATOM 62071 H1 TIP3 12602 -38.279 -25.911 -37.878 1.00 0.00 TIP3 H +ATOM 62072 H2 TIP3 12602 -39.423 -25.053 -37.423 1.00 0.00 TIP3 H +ATOM 62073 OH2 TIP3 12603 -21.403 -25.079 -32.398 1.00 0.00 TIP3 O +ATOM 62074 H1 TIP3 12603 -21.566 -26.034 -32.387 1.00 0.00 TIP3 H +ATOM 62075 H2 TIP3 12603 -22.258 -24.788 -32.010 1.00 0.00 TIP3 H +ATOM 62076 OH2 TIP3 12604 -30.478 -25.551 -33.514 1.00 0.00 TIP3 O +ATOM 62077 H1 TIP3 12604 -30.431 -24.720 -32.994 1.00 0.00 TIP3 H +ATOM 62078 H2 TIP3 12604 -31.342 -25.921 -33.255 1.00 0.00 TIP3 H +ATOM 62079 OH2 TIP3 12605 -30.016 -21.813 -43.719 1.00 0.00 TIP3 O +ATOM 62080 H1 TIP3 12605 -30.097 -21.869 -44.698 1.00 0.00 TIP3 H +ATOM 62081 H2 TIP3 12605 -29.972 -20.834 -43.580 1.00 0.00 TIP3 H +ATOM 62082 OH2 TIP3 12606 -36.377 -22.889 -41.924 1.00 0.00 TIP3 O +ATOM 62083 H1 TIP3 12606 -36.255 -23.309 -41.043 1.00 0.00 TIP3 H +ATOM 62084 H2 TIP3 12606 -37.238 -23.265 -42.123 1.00 0.00 TIP3 H +ATOM 62085 OH2 TIP3 12607 -26.947 -22.552 -46.768 1.00 0.00 TIP3 O +ATOM 62086 H1 TIP3 12607 -26.467 -23.302 -47.204 1.00 0.00 TIP3 H +ATOM 62087 H2 TIP3 12607 -26.898 -22.804 -45.828 1.00 0.00 TIP3 H +ATOM 62088 OH2 TIP3 12608 -27.255 -22.594 -43.911 1.00 0.00 TIP3 O +ATOM 62089 H1 TIP3 12608 -28.222 -22.564 -43.853 1.00 0.00 TIP3 H +ATOM 62090 H2 TIP3 12608 -27.021 -23.392 -43.417 1.00 0.00 TIP3 H +ATOM 62091 OH2 TIP3 12609 -24.320 -33.555 -31.880 1.00 0.00 TIP3 O +ATOM 62092 H1 TIP3 12609 -24.792 -33.128 -32.617 1.00 0.00 TIP3 H +ATOM 62093 H2 TIP3 12609 -24.306 -34.479 -32.186 1.00 0.00 TIP3 H +ATOM 62094 OH2 TIP3 12610 -37.126 -27.116 -33.857 1.00 0.00 TIP3 O +ATOM 62095 H1 TIP3 12610 -36.973 -27.542 -32.990 1.00 0.00 TIP3 H +ATOM 62096 H2 TIP3 12610 -37.986 -27.527 -34.120 1.00 0.00 TIP3 H +ATOM 62097 OH2 TIP3 12611 -34.385 -38.661 -37.918 1.00 0.00 TIP3 O +ATOM 62098 H1 TIP3 12611 -35.273 -38.817 -38.319 1.00 0.00 TIP3 H +ATOM 62099 H2 TIP3 12611 -34.592 -37.880 -37.388 1.00 0.00 TIP3 H +ATOM 62100 OH2 TIP3 12612 -29.776 -38.812 -34.423 1.00 0.00 TIP3 O +ATOM 62101 H1 TIP3 12612 -29.392 -39.494 -33.865 1.00 0.00 TIP3 H +ATOM 62102 H2 TIP3 12612 -30.697 -39.152 -34.515 1.00 0.00 TIP3 H +ATOM 62103 OH2 TIP3 12613 -26.514 -35.240 -33.695 1.00 0.00 TIP3 O +ATOM 62104 H1 TIP3 12613 -27.106 -35.416 -32.923 1.00 0.00 TIP3 H +ATOM 62105 H2 TIP3 12613 -26.662 -34.308 -33.924 1.00 0.00 TIP3 H +ATOM 62106 OH2 TIP3 12614 -25.750 -30.310 -47.733 1.00 0.00 TIP3 O +ATOM 62107 H1 TIP3 12614 -25.834 -30.474 -48.695 1.00 0.00 TIP3 H +ATOM 62108 H2 TIP3 12614 -24.869 -29.899 -47.748 1.00 0.00 TIP3 H +ATOM 62109 OH2 TIP3 12615 -30.103 -36.446 -47.236 1.00 0.00 TIP3 O +ATOM 62110 H1 TIP3 12615 -30.483 -36.541 -46.349 1.00 0.00 TIP3 H +ATOM 62111 H2 TIP3 12615 -30.473 -37.265 -47.624 1.00 0.00 TIP3 H +ATOM 62112 OH2 TIP3 12616 -34.320 -33.737 -36.665 1.00 0.00 TIP3 O +ATOM 62113 H1 TIP3 12616 -35.052 -33.726 -36.015 1.00 0.00 TIP3 H +ATOM 62114 H2 TIP3 12616 -34.402 -32.831 -37.051 1.00 0.00 TIP3 H +ATOM 62115 OH2 TIP3 12617 -34.325 -33.606 -41.837 1.00 0.00 TIP3 O +ATOM 62116 H1 TIP3 12617 -35.275 -33.833 -41.924 1.00 0.00 TIP3 H +ATOM 62117 H2 TIP3 12617 -33.987 -33.919 -42.706 1.00 0.00 TIP3 H +ATOM 62118 OH2 TIP3 12618 -28.831 -33.092 -43.054 1.00 0.00 TIP3 O +ATOM 62119 H1 TIP3 12618 -29.225 -32.273 -43.438 1.00 0.00 TIP3 H +ATOM 62120 H2 TIP3 12618 -28.160 -33.311 -43.724 1.00 0.00 TIP3 H +ATOM 62121 OH2 TIP3 12619 -29.845 -32.871 -31.596 1.00 0.00 TIP3 O +ATOM 62122 H1 TIP3 12619 -30.331 -33.696 -31.339 1.00 0.00 TIP3 H +ATOM 62123 H2 TIP3 12619 -28.987 -33.019 -31.158 1.00 0.00 TIP3 H +ATOM 62124 OH2 TIP3 12620 -27.802 -33.603 -40.182 1.00 0.00 TIP3 O +ATOM 62125 H1 TIP3 12620 -28.117 -33.042 -40.914 1.00 0.00 TIP3 H +ATOM 62126 H2 TIP3 12620 -27.736 -34.459 -40.636 1.00 0.00 TIP3 H +ATOM 62127 OH2 TIP3 12621 -36.685 -33.553 -35.041 1.00 0.00 TIP3 O +ATOM 62128 H1 TIP3 12621 -36.672 -33.095 -34.187 1.00 0.00 TIP3 H +ATOM 62129 H2 TIP3 12621 -37.209 -34.339 -34.822 1.00 0.00 TIP3 H +ATOM 62130 OH2 TIP3 12622 -33.398 -36.190 -48.223 1.00 0.00 TIP3 O +ATOM 62131 H1 TIP3 12622 -33.839 -36.459 -47.397 1.00 0.00 TIP3 H +ATOM 62132 H2 TIP3 12622 -34.062 -35.590 -48.601 1.00 0.00 TIP3 H +ATOM 62133 OH2 TIP3 12623 -39.641 -35.771 -40.678 1.00 0.00 TIP3 O +ATOM 62134 H1 TIP3 12623 -39.183 -36.364 -40.048 1.00 0.00 TIP3 H +ATOM 62135 H2 TIP3 12623 -39.983 -36.416 -41.328 1.00 0.00 TIP3 H +ATOM 62136 OH2 TIP3 12624 -38.782 -35.460 -45.553 1.00 0.00 TIP3 O +ATOM 62137 H1 TIP3 12624 -38.282 -35.008 -46.273 1.00 0.00 TIP3 H +ATOM 62138 H2 TIP3 12624 -39.529 -34.871 -45.416 1.00 0.00 TIP3 H +ATOM 62139 OH2 TIP3 12625 -28.646 -32.048 -35.700 1.00 0.00 TIP3 O +ATOM 62140 H1 TIP3 12625 -28.247 -32.753 -36.261 1.00 0.00 TIP3 H +ATOM 62141 H2 TIP3 12625 -29.130 -32.563 -35.028 1.00 0.00 TIP3 H +ATOM 62142 OH2 TIP3 12626 -31.829 -35.946 -40.796 1.00 0.00 TIP3 O +ATOM 62143 H1 TIP3 12626 -32.763 -36.109 -40.546 1.00 0.00 TIP3 H +ATOM 62144 H2 TIP3 12626 -31.355 -36.290 -40.019 1.00 0.00 TIP3 H +ATOM 62145 OH2 TIP3 12627 -36.956 -34.528 -41.923 1.00 0.00 TIP3 O +ATOM 62146 H1 TIP3 12627 -37.849 -34.328 -42.287 1.00 0.00 TIP3 H +ATOM 62147 H2 TIP3 12627 -36.736 -35.338 -42.414 1.00 0.00 TIP3 H +ATOM 62148 OH2 TIP3 12628 -33.365 -34.424 -44.223 1.00 0.00 TIP3 O +ATOM 62149 H1 TIP3 12628 -32.398 -34.348 -44.202 1.00 0.00 TIP3 H +ATOM 62150 H2 TIP3 12628 -33.642 -33.860 -44.986 1.00 0.00 TIP3 H +ATOM 62151 OH2 TIP3 12629 -27.415 -36.797 -37.623 1.00 0.00 TIP3 O +ATOM 62152 H1 TIP3 12629 -28.078 -36.768 -36.902 1.00 0.00 TIP3 H +ATOM 62153 H2 TIP3 12629 -27.929 -37.161 -38.359 1.00 0.00 TIP3 H +ATOM 62154 OH2 TIP3 12630 -34.428 -33.701 -46.684 1.00 0.00 TIP3 O +ATOM 62155 H1 TIP3 12630 -35.194 -33.632 -47.288 1.00 0.00 TIP3 H +ATOM 62156 H2 TIP3 12630 -33.868 -33.056 -47.157 1.00 0.00 TIP3 H +ATOM 62157 OH2 TIP3 12631 -24.282 -21.104 -31.211 1.00 0.00 TIP3 O +ATOM 62158 H1 TIP3 12631 -23.913 -20.863 -32.086 1.00 0.00 TIP3 H +ATOM 62159 H2 TIP3 12631 -23.518 -20.888 -30.650 1.00 0.00 TIP3 H +ATOM 62160 OH2 TIP3 12632 -36.585 -28.678 -31.676 1.00 0.00 TIP3 O +ATOM 62161 H1 TIP3 12632 -35.835 -28.459 -31.100 1.00 0.00 TIP3 H +ATOM 62162 H2 TIP3 12632 -37.323 -28.663 -31.041 1.00 0.00 TIP3 H +ATOM 62163 OH2 TIP3 12633 -30.551 -33.290 -38.932 1.00 0.00 TIP3 O +ATOM 62164 H1 TIP3 12633 -29.942 -33.819 -39.460 1.00 0.00 TIP3 H +ATOM 62165 H2 TIP3 12633 -30.705 -33.851 -38.160 1.00 0.00 TIP3 H +ATOM 62166 OH2 TIP3 12634 -35.525 -37.092 -42.543 1.00 0.00 TIP3 O +ATOM 62167 H1 TIP3 12634 -35.892 -37.987 -42.430 1.00 0.00 TIP3 H +ATOM 62168 H2 TIP3 12634 -34.715 -37.279 -43.038 1.00 0.00 TIP3 H +ATOM 62169 OH2 TIP3 12635 -31.889 -34.967 -36.527 1.00 0.00 TIP3 O +ATOM 62170 H1 TIP3 12635 -32.725 -34.460 -36.436 1.00 0.00 TIP3 H +ATOM 62171 H2 TIP3 12635 -31.342 -34.628 -35.798 1.00 0.00 TIP3 H +ATOM 62172 OH2 TIP3 12636 -31.312 -28.766 -44.779 1.00 0.00 TIP3 O +ATOM 62173 H1 TIP3 12636 -32.114 -29.223 -45.144 1.00 0.00 TIP3 H +ATOM 62174 H2 TIP3 12636 -31.586 -28.594 -43.856 1.00 0.00 TIP3 H +ATOM 62175 OH2 TIP3 12637 -24.100 -29.525 -36.005 1.00 0.00 TIP3 O +ATOM 62176 H1 TIP3 12637 -23.569 -29.042 -36.668 1.00 0.00 TIP3 H +ATOM 62177 H2 TIP3 12637 -24.969 -29.533 -36.454 1.00 0.00 TIP3 H +ATOM 62178 OH2 TIP3 12638 -27.514 -35.969 -46.582 1.00 0.00 TIP3 O +ATOM 62179 H1 TIP3 12638 -28.453 -35.782 -46.790 1.00 0.00 TIP3 H +ATOM 62180 H2 TIP3 12638 -27.154 -35.112 -46.268 1.00 0.00 TIP3 H +ATOM 62181 OH2 TIP3 12639 -29.806 -28.442 -33.548 1.00 0.00 TIP3 O +ATOM 62182 H1 TIP3 12639 -30.202 -28.906 -32.809 1.00 0.00 TIP3 H +ATOM 62183 H2 TIP3 12639 -30.104 -27.527 -33.450 1.00 0.00 TIP3 H +ATOM 62184 OH2 TIP3 12640 -26.763 -33.997 -45.064 1.00 0.00 TIP3 O +ATOM 62185 H1 TIP3 12640 -25.910 -34.144 -44.599 1.00 0.00 TIP3 H +ATOM 62186 H2 TIP3 12640 -26.625 -33.158 -45.532 1.00 0.00 TIP3 H +ATOM 62187 OH2 TIP3 12641 -36.189 -29.323 -39.010 1.00 0.00 TIP3 O +ATOM 62188 H1 TIP3 12641 -35.576 -29.441 -39.761 1.00 0.00 TIP3 H +ATOM 62189 H2 TIP3 12641 -36.160 -30.189 -38.561 1.00 0.00 TIP3 H +ATOM 62190 OH2 TIP3 12642 -29.205 -27.320 -45.759 1.00 0.00 TIP3 O +ATOM 62191 H1 TIP3 12642 -29.579 -26.466 -45.464 1.00 0.00 TIP3 H +ATOM 62192 H2 TIP3 12642 -29.950 -27.927 -45.546 1.00 0.00 TIP3 H +ATOM 62193 OH2 TIP3 12643 -38.843 -31.189 -33.906 1.00 0.00 TIP3 O +ATOM 62194 H1 TIP3 12643 -38.897 -31.403 -32.957 1.00 0.00 TIP3 H +ATOM 62195 H2 TIP3 12643 -39.750 -31.431 -34.185 1.00 0.00 TIP3 H +ATOM 62196 OH2 TIP3 12644 -32.175 -31.314 -31.671 1.00 0.00 TIP3 O +ATOM 62197 H1 TIP3 12644 -32.567 -31.779 -32.429 1.00 0.00 TIP3 H +ATOM 62198 H2 TIP3 12644 -31.308 -31.766 -31.614 1.00 0.00 TIP3 H +ATOM 62199 OH2 TIP3 12645 -27.491 -26.051 -33.589 1.00 0.00 TIP3 O +ATOM 62200 H1 TIP3 12645 -28.414 -25.885 -33.845 1.00 0.00 TIP3 H +ATOM 62201 H2 TIP3 12645 -27.551 -25.747 -32.662 1.00 0.00 TIP3 H +ATOM 62202 OH2 TIP3 12646 -21.901 -33.849 -45.222 1.00 0.00 TIP3 O +ATOM 62203 H1 TIP3 12646 -22.439 -34.134 -45.988 1.00 0.00 TIP3 H +ATOM 62204 H2 TIP3 12646 -21.795 -32.903 -45.467 1.00 0.00 TIP3 H +ATOM 62205 OH2 TIP3 12647 -21.876 -28.046 -32.442 1.00 0.00 TIP3 O +ATOM 62206 H1 TIP3 12647 -22.767 -27.800 -32.793 1.00 0.00 TIP3 H +ATOM 62207 H2 TIP3 12647 -21.345 -28.104 -33.264 1.00 0.00 TIP3 H +ATOM 62208 OH2 TIP3 12648 -23.636 -25.069 -44.863 1.00 0.00 TIP3 O +ATOM 62209 H1 TIP3 12648 -23.945 -25.909 -44.506 1.00 0.00 TIP3 H +ATOM 62210 H2 TIP3 12648 -23.227 -25.306 -45.715 1.00 0.00 TIP3 H +ATOM 62211 OH2 TIP3 12649 -26.337 -30.236 -37.732 1.00 0.00 TIP3 O +ATOM 62212 H1 TIP3 12649 -27.277 -30.429 -37.876 1.00 0.00 TIP3 H +ATOM 62213 H2 TIP3 12649 -25.910 -30.981 -38.200 1.00 0.00 TIP3 H +ATOM 62214 OH2 TIP3 12650 -33.842 -25.903 -41.587 1.00 0.00 TIP3 O +ATOM 62215 H1 TIP3 12650 -33.389 -25.089 -41.843 1.00 0.00 TIP3 H +ATOM 62216 H2 TIP3 12650 -34.737 -25.731 -41.918 1.00 0.00 TIP3 H +ATOM 62217 OH2 TIP3 12651 -38.221 -31.235 -46.771 1.00 0.00 TIP3 O +ATOM 62218 H1 TIP3 12651 -37.515 -30.557 -46.778 1.00 0.00 TIP3 H +ATOM 62219 H2 TIP3 12651 -39.006 -30.668 -46.914 1.00 0.00 TIP3 H +ATOM 62220 OH2 TIP3 12652 -32.450 -28.241 -42.158 1.00 0.00 TIP3 O +ATOM 62221 H1 TIP3 12652 -32.808 -27.342 -42.031 1.00 0.00 TIP3 H +ATOM 62222 H2 TIP3 12652 -33.112 -28.771 -41.672 1.00 0.00 TIP3 H +ATOM 62223 OH2 TIP3 12653 -31.965 -24.036 -35.718 1.00 0.00 TIP3 O +ATOM 62224 H1 TIP3 12653 -31.483 -23.244 -35.970 1.00 0.00 TIP3 H +ATOM 62225 H2 TIP3 12653 -31.354 -24.404 -35.056 1.00 0.00 TIP3 H +ATOM 62226 OH2 TIP3 12654 -33.723 -23.235 -42.551 1.00 0.00 TIP3 O +ATOM 62227 H1 TIP3 12654 -34.701 -23.143 -42.469 1.00 0.00 TIP3 H +ATOM 62228 H2 TIP3 12654 -33.470 -22.338 -42.275 1.00 0.00 TIP3 H +ATOM 62229 OH2 TIP3 12655 -28.501 -28.081 -36.098 1.00 0.00 TIP3 O +ATOM 62230 H1 TIP3 12655 -28.767 -28.256 -35.169 1.00 0.00 TIP3 H +ATOM 62231 H2 TIP3 12655 -27.844 -28.777 -36.266 1.00 0.00 TIP3 H +ATOM 62232 OH2 TIP3 12656 -26.074 -26.938 -46.973 1.00 0.00 TIP3 O +ATOM 62233 H1 TIP3 12656 -25.811 -27.462 -46.192 1.00 0.00 TIP3 H +ATOM 62234 H2 TIP3 12656 -27.024 -27.145 -46.967 1.00 0.00 TIP3 H +ATOM 62235 OH2 TIP3 12657 -25.638 -23.427 -33.611 1.00 0.00 TIP3 O +ATOM 62236 H1 TIP3 12657 -26.294 -23.991 -34.066 1.00 0.00 TIP3 H +ATOM 62237 H2 TIP3 12657 -25.447 -22.785 -34.330 1.00 0.00 TIP3 H +ATOM 62238 OH2 TIP3 12658 -21.651 -22.642 -46.710 1.00 0.00 TIP3 O +ATOM 62239 H1 TIP3 12658 -20.969 -21.973 -46.914 1.00 0.00 TIP3 H +ATOM 62240 H2 TIP3 12658 -22.373 -22.031 -46.445 1.00 0.00 TIP3 H +ATOM 62241 OH2 TIP3 12659 -37.555 -36.231 -34.249 1.00 0.00 TIP3 O +ATOM 62242 H1 TIP3 12659 -38.445 -35.865 -34.178 1.00 0.00 TIP3 H +ATOM 62243 H2 TIP3 12659 -37.668 -37.097 -33.834 1.00 0.00 TIP3 H +ATOM 62244 OH2 TIP3 12660 -25.339 -28.344 -44.732 1.00 0.00 TIP3 O +ATOM 62245 H1 TIP3 12660 -25.569 -29.152 -44.225 1.00 0.00 TIP3 H +ATOM 62246 H2 TIP3 12660 -24.380 -28.319 -44.596 1.00 0.00 TIP3 H +ATOM 62247 OH2 TIP3 12661 -37.936 -24.513 -35.802 1.00 0.00 TIP3 O +ATOM 62248 H1 TIP3 12661 -37.562 -25.403 -35.753 1.00 0.00 TIP3 H +ATOM 62249 H2 TIP3 12661 -37.697 -24.148 -34.941 1.00 0.00 TIP3 H +ATOM 62250 OH2 TIP3 12662 -32.030 -25.920 -48.530 1.00 0.00 TIP3 O +ATOM 62251 H1 TIP3 12662 -31.877 -26.729 -49.046 1.00 0.00 TIP3 H +ATOM 62252 H2 TIP3 12662 -32.482 -26.322 -47.752 1.00 0.00 TIP3 H +ATOM 62253 OH2 TIP3 12663 -33.179 -26.361 -46.026 1.00 0.00 TIP3 O +ATOM 62254 H1 TIP3 12663 -32.927 -26.914 -45.277 1.00 0.00 TIP3 H +ATOM 62255 H2 TIP3 12663 -33.115 -25.447 -45.681 1.00 0.00 TIP3 H +ATOM 62256 OH2 TIP3 12664 -36.582 -29.093 -45.435 1.00 0.00 TIP3 O +ATOM 62257 H1 TIP3 12664 -37.419 -28.730 -45.054 1.00 0.00 TIP3 H +ATOM 62258 H2 TIP3 12664 -36.240 -28.343 -45.932 1.00 0.00 TIP3 H +ATOM 62259 OH2 TIP3 12665 -28.825 -36.400 -35.193 1.00 0.00 TIP3 O +ATOM 62260 H1 TIP3 12665 -28.078 -36.385 -34.584 1.00 0.00 TIP3 H +ATOM 62261 H2 TIP3 12665 -29.220 -37.282 -35.001 1.00 0.00 TIP3 H +ATOM 62262 OH2 TIP3 12666 -28.036 -36.945 -44.103 1.00 0.00 TIP3 O +ATOM 62263 H1 TIP3 12666 -27.897 -36.462 -44.943 1.00 0.00 TIP3 H +ATOM 62264 H2 TIP3 12666 -27.554 -36.375 -43.479 1.00 0.00 TIP3 H +ATOM 62265 OH2 TIP3 12667 -30.381 -24.706 -45.323 1.00 0.00 TIP3 O +ATOM 62266 H1 TIP3 12667 -31.244 -24.234 -45.329 1.00 0.00 TIP3 H +ATOM 62267 H2 TIP3 12667 -29.858 -24.155 -45.927 1.00 0.00 TIP3 H +ATOM 62268 OH2 TIP3 12668 -30.827 -35.184 -43.322 1.00 0.00 TIP3 O +ATOM 62269 H1 TIP3 12668 -30.096 -34.541 -43.263 1.00 0.00 TIP3 H +ATOM 62270 H2 TIP3 12668 -31.150 -35.264 -42.401 1.00 0.00 TIP3 H +ATOM 62271 OH2 TIP3 12669 -30.303 -34.096 -34.104 1.00 0.00 TIP3 O +ATOM 62272 H1 TIP3 12669 -30.207 -33.569 -33.284 1.00 0.00 TIP3 H +ATOM 62273 H2 TIP3 12669 -29.640 -34.806 -34.069 1.00 0.00 TIP3 H +ATOM 62274 OH2 TIP3 12670 -30.008 -38.082 -42.404 1.00 0.00 TIP3 O +ATOM 62275 H1 TIP3 12670 -30.361 -37.436 -41.779 1.00 0.00 TIP3 H +ATOM 62276 H2 TIP3 12670 -29.349 -37.550 -42.899 1.00 0.00 TIP3 H +ATOM 62277 OH2 TIP3 12671 -32.970 -23.733 -45.298 1.00 0.00 TIP3 O +ATOM 62278 H1 TIP3 12671 -32.928 -22.942 -45.893 1.00 0.00 TIP3 H +ATOM 62279 H2 TIP3 12671 -33.294 -23.325 -44.472 1.00 0.00 TIP3 H +ATOM 62280 OH2 TIP3 12672 -34.378 -36.962 -45.746 1.00 0.00 TIP3 O +ATOM 62281 H1 TIP3 12672 -34.441 -36.059 -45.385 1.00 0.00 TIP3 H +ATOM 62282 H2 TIP3 12672 -33.447 -37.167 -45.510 1.00 0.00 TIP3 H +ATOM 62283 OH2 TIP3 12673 -24.121 -36.203 -33.332 1.00 0.00 TIP3 O +ATOM 62284 H1 TIP3 12673 -25.070 -35.942 -33.439 1.00 0.00 TIP3 H +ATOM 62285 H2 TIP3 12673 -23.864 -36.329 -34.266 1.00 0.00 TIP3 H +ATOM 62286 OH2 TIP3 12674 -25.516 -32.443 -39.327 1.00 0.00 TIP3 O +ATOM 62287 H1 TIP3 12674 -26.337 -32.918 -39.556 1.00 0.00 TIP3 H +ATOM 62288 H2 TIP3 12674 -25.006 -33.106 -38.802 1.00 0.00 TIP3 H +ATOM 62289 OH2 TIP3 12675 -36.100 -26.471 -46.759 1.00 0.00 TIP3 O +ATOM 62290 H1 TIP3 12675 -35.396 -25.919 -46.406 1.00 0.00 TIP3 H +ATOM 62291 H2 TIP3 12675 -35.589 -27.025 -47.390 1.00 0.00 TIP3 H +ATOM 62292 OH2 TIP3 12676 -37.878 -33.897 -47.553 1.00 0.00 TIP3 O +ATOM 62293 H1 TIP3 12676 -37.739 -32.949 -47.316 1.00 0.00 TIP3 H +ATOM 62294 H2 TIP3 12676 -38.775 -33.905 -47.880 1.00 0.00 TIP3 H +ATOM 62295 OH2 TIP3 12677 -24.448 -23.160 -37.632 1.00 0.00 TIP3 O +ATOM 62296 H1 TIP3 12677 -24.522 -22.490 -38.340 1.00 0.00 TIP3 H +ATOM 62297 H2 TIP3 12677 -23.483 -23.141 -37.460 1.00 0.00 TIP3 H +ATOM 62298 OH2 TIP3 12678 -36.924 -39.017 -38.868 1.00 0.00 TIP3 O +ATOM 62299 H1 TIP3 12678 -37.166 -38.998 -39.823 1.00 0.00 TIP3 H +ATOM 62300 H2 TIP3 12678 -37.423 -39.799 -38.643 1.00 0.00 TIP3 H +ATOM 62301 OH2 TIP3 12679 -38.079 -25.272 -42.737 1.00 0.00 TIP3 O +ATOM 62302 H1 TIP3 12679 -38.841 -24.704 -42.645 1.00 0.00 TIP3 H +ATOM 62303 H2 TIP3 12679 -37.515 -24.763 -43.329 1.00 0.00 TIP3 H +ATOM 62304 OH2 TIP3 12680 -38.744 -22.575 -31.518 1.00 0.00 TIP3 O +ATOM 62305 H1 TIP3 12680 -38.228 -22.610 -30.690 1.00 0.00 TIP3 H +ATOM 62306 H2 TIP3 12680 -39.211 -23.407 -31.530 1.00 0.00 TIP3 H +ATOM 62307 OH2 TIP3 12681 -34.053 -23.582 -29.810 1.00 0.00 TIP3 O +ATOM 62308 H1 TIP3 12681 -33.307 -24.110 -29.504 1.00 0.00 TIP3 H +ATOM 62309 H2 TIP3 12681 -34.173 -23.906 -30.723 1.00 0.00 TIP3 H +ATOM 62310 OH2 TIP3 12682 -30.002 -24.053 -48.373 1.00 0.00 TIP3 O +ATOM 62311 H1 TIP3 12682 -30.672 -24.736 -48.163 1.00 0.00 TIP3 H +ATOM 62312 H2 TIP3 12682 -29.250 -24.629 -48.632 1.00 0.00 TIP3 H +ATOM 62313 OH2 TIP3 12683 -27.659 -25.124 -30.998 1.00 0.00 TIP3 O +ATOM 62314 H1 TIP3 12683 -27.957 -26.027 -30.760 1.00 0.00 TIP3 H +ATOM 62315 H2 TIP3 12683 -26.860 -25.065 -30.436 1.00 0.00 TIP3 H +ATOM 62316 OH2 TIP3 12684 -25.369 -24.315 -48.178 1.00 0.00 TIP3 O +ATOM 62317 H1 TIP3 12684 -25.123 -25.131 -47.718 1.00 0.00 TIP3 H +ATOM 62318 H2 TIP3 12684 -24.656 -24.180 -48.818 1.00 0.00 TIP3 H +ATOM 62319 OH2 TIP3 12685 -38.908 -28.754 -30.323 1.00 0.00 TIP3 O +ATOM 62320 H1 TIP3 12685 -38.636 -29.646 -30.644 1.00 0.00 TIP3 H +ATOM 62321 H2 TIP3 12685 -39.378 -28.410 -31.090 1.00 0.00 TIP3 H +ATOM 62322 OH2 TIP3 12686 -34.431 -28.264 -48.348 1.00 0.00 TIP3 O +ATOM 62323 H1 TIP3 12686 -34.599 -29.144 -47.928 1.00 0.00 TIP3 H +ATOM 62324 H2 TIP3 12686 -33.779 -28.561 -49.001 1.00 0.00 TIP3 H +ATOM 62325 OH2 TIP3 12687 -32.139 -28.755 -30.960 1.00 0.00 TIP3 O +ATOM 62326 H1 TIP3 12687 -32.494 -28.360 -31.791 1.00 0.00 TIP3 H +ATOM 62327 H2 TIP3 12687 -32.155 -29.724 -31.184 1.00 0.00 TIP3 H +ATOM 62328 OH2 TIP3 12688 -29.220 -27.236 -48.624 1.00 0.00 TIP3 O +ATOM 62329 H1 TIP3 12688 -29.406 -27.199 -47.676 1.00 0.00 TIP3 H +ATOM 62330 H2 TIP3 12688 -29.285 -28.205 -48.785 1.00 0.00 TIP3 H +ATOM 62331 OH2 TIP3 12689 -26.516 -28.899 -33.600 1.00 0.00 TIP3 O +ATOM 62332 H1 TIP3 12689 -25.699 -28.355 -33.630 1.00 0.00 TIP3 H +ATOM 62333 H2 TIP3 12689 -27.180 -28.191 -33.581 1.00 0.00 TIP3 H +ATOM 62334 OH2 TIP3 12690 -37.988 -31.424 -30.982 1.00 0.00 TIP3 O +ATOM 62335 H1 TIP3 12690 -37.551 -32.282 -31.122 1.00 0.00 TIP3 H +ATOM 62336 H2 TIP3 12690 -38.168 -31.476 -30.028 1.00 0.00 TIP3 H +ATOM 62337 OH2 TIP3 12691 -33.223 -30.380 -45.806 1.00 0.00 TIP3 O +ATOM 62338 H1 TIP3 12691 -33.907 -30.890 -45.351 1.00 0.00 TIP3 H +ATOM 62339 H2 TIP3 12691 -33.066 -30.956 -46.591 1.00 0.00 TIP3 H +ATOM 62340 OH2 TIP3 12692 -34.083 -32.566 -33.655 1.00 0.00 TIP3 O +ATOM 62341 H1 TIP3 12692 -34.715 -31.863 -33.433 1.00 0.00 TIP3 H +ATOM 62342 H2 TIP3 12692 -33.668 -32.187 -34.452 1.00 0.00 TIP3 H +ATOM 62343 OH2 TIP3 12693 -32.246 -32.143 -47.725 1.00 0.00 TIP3 O +ATOM 62344 H1 TIP3 12693 -32.476 -32.147 -48.676 1.00 0.00 TIP3 H +ATOM 62345 H2 TIP3 12693 -31.274 -32.090 -47.702 1.00 0.00 TIP3 H +ATOM 62346 OH2 TIP3 12694 -28.957 -29.910 -30.136 1.00 0.00 TIP3 O +ATOM 62347 H1 TIP3 12694 -28.073 -29.999 -30.533 1.00 0.00 TIP3 H +ATOM 62348 H2 TIP3 12694 -29.083 -30.816 -29.785 1.00 0.00 TIP3 H +ATOM 62349 OH2 TIP3 12695 -22.979 -29.820 -48.351 1.00 0.00 TIP3 O +ATOM 62350 H1 TIP3 12695 -23.119 -30.165 -49.253 1.00 0.00 TIP3 H +ATOM 62351 H2 TIP3 12695 -22.879 -28.850 -48.529 1.00 0.00 TIP3 H +ATOM 62352 OH2 TIP3 12696 -33.672 -35.177 -32.668 1.00 0.00 TIP3 O +ATOM 62353 H1 TIP3 12696 -33.550 -35.843 -33.371 1.00 0.00 TIP3 H +ATOM 62354 H2 TIP3 12696 -33.732 -34.337 -33.161 1.00 0.00 TIP3 H +ATOM 62355 OH2 TIP3 12697 -33.281 -36.708 -35.030 1.00 0.00 TIP3 O +ATOM 62356 H1 TIP3 12697 -32.755 -36.309 -35.768 1.00 0.00 TIP3 H +ATOM 62357 H2 TIP3 12697 -34.168 -36.855 -35.428 1.00 0.00 TIP3 H +ATOM 62358 OH2 TIP3 12698 -31.736 -31.271 -34.821 1.00 0.00 TIP3 O +ATOM 62359 H1 TIP3 12698 -30.972 -31.441 -35.377 1.00 0.00 TIP3 H +ATOM 62360 H2 TIP3 12698 -32.113 -30.450 -35.176 1.00 0.00 TIP3 H +ATOM 62361 OH2 TIP3 12699 -27.351 -33.540 -29.891 1.00 0.00 TIP3 O +ATOM 62362 H1 TIP3 12699 -27.143 -34.486 -29.930 1.00 0.00 TIP3 H +ATOM 62363 H2 TIP3 12699 -26.478 -33.131 -29.799 1.00 0.00 TIP3 H +ATOM 62364 OH2 TIP3 12700 -25.971 -30.748 -31.642 1.00 0.00 TIP3 O +ATOM 62365 H1 TIP3 12700 -26.236 -30.045 -32.273 1.00 0.00 TIP3 H +ATOM 62366 H2 TIP3 12700 -25.011 -30.775 -31.821 1.00 0.00 TIP3 H +ATOM 62367 OH2 TIP3 12701 -35.280 -33.887 -30.748 1.00 0.00 TIP3 O +ATOM 62368 H1 TIP3 12701 -35.993 -34.538 -30.856 1.00 0.00 TIP3 H +ATOM 62369 H2 TIP3 12701 -34.623 -34.252 -31.369 1.00 0.00 TIP3 H +ATOM 62370 OH2 TIP3 12702 -32.448 -39.267 -34.645 1.00 0.00 TIP3 O +ATOM 62371 H1 TIP3 12702 -32.678 -38.319 -34.740 1.00 0.00 TIP3 H +ATOM 62372 H2 TIP3 12702 -33.207 -39.707 -35.021 1.00 0.00 TIP3 H +ATOM 62373 OH2 TIP3 12703 -31.184 -35.056 -31.019 1.00 0.00 TIP3 O +ATOM 62374 H1 TIP3 12703 -31.486 -35.256 -30.107 1.00 0.00 TIP3 H +ATOM 62375 H2 TIP3 12703 -31.990 -35.262 -31.520 1.00 0.00 TIP3 H +ATOM 62376 OH2 TIP3 12704 -28.472 -35.907 -31.901 1.00 0.00 TIP3 O +ATOM 62377 H1 TIP3 12704 -29.439 -35.841 -31.782 1.00 0.00 TIP3 H +ATOM 62378 H2 TIP3 12704 -28.216 -36.511 -31.170 1.00 0.00 TIP3 H +ATOM 62379 OH2 TIP3 12705 -26.875 -37.040 -30.029 1.00 0.00 TIP3 O +ATOM 62380 H1 TIP3 12705 -26.866 -38.031 -30.065 1.00 0.00 TIP3 H +ATOM 62381 H2 TIP3 12705 -27.202 -36.909 -29.117 1.00 0.00 TIP3 H +ATOM 62382 OH2 TIP3 12706 -37.098 -36.053 -30.922 1.00 0.00 TIP3 O +ATOM 62383 H1 TIP3 12706 -36.877 -36.801 -31.505 1.00 0.00 TIP3 H +ATOM 62384 H2 TIP3 12706 -37.162 -36.494 -30.040 1.00 0.00 TIP3 H +ATOM 62385 OH2 TIP3 12707 -32.374 40.285 -31.890 1.00 0.00 TIP3 O +ATOM 62386 H1 TIP3 12707 -31.663 39.606 -31.952 1.00 0.00 TIP3 H +ATOM 62387 H2 TIP3 12707 -32.392 40.428 -32.861 1.00 0.00 TIP3 H +ATOM 62388 OH2 TIP3 12708 -31.803 -38.267 -29.851 1.00 0.00 TIP3 O +ATOM 62389 H1 TIP3 12708 -32.017 -38.865 -30.603 1.00 0.00 TIP3 H +ATOM 62390 H2 TIP3 12708 -32.506 -37.593 -29.920 1.00 0.00 TIP3 H +ATOM 62391 OH2 TIP3 12709 -32.443 -21.422 -46.600 1.00 0.00 TIP3 O +ATOM 62392 H1 TIP3 12709 -31.472 -21.375 -46.583 1.00 0.00 TIP3 H +ATOM 62393 H2 TIP3 12709 -32.576 -20.880 -47.393 1.00 0.00 TIP3 H +ATOM 62394 OH2 TIP3 12710 -38.688 -26.803 -47.185 1.00 0.00 TIP3 O +ATOM 62395 H1 TIP3 12710 -37.718 -26.815 -47.040 1.00 0.00 TIP3 H +ATOM 62396 H2 TIP3 12710 -38.729 -27.472 -47.904 1.00 0.00 TIP3 H +ATOM 62397 OH2 TIP3 12711 40.434 -21.267 -42.425 1.00 0.00 TIP3 O +ATOM 62398 H1 TIP3 12711 39.633 -21.748 -42.647 1.00 0.00 TIP3 H +ATOM 62399 H2 TIP3 12711 40.660 -21.843 -41.658 1.00 0.00 TIP3 H +ATOM 62400 OH2 TIP3 12712 -38.908 -23.195 -40.558 1.00 0.00 TIP3 O +ATOM 62401 H1 TIP3 12712 -39.348 -24.046 -40.357 1.00 0.00 TIP3 H +ATOM 62402 H2 TIP3 12712 -38.743 -22.877 -39.641 1.00 0.00 TIP3 H +ATOM 62403 OH2 TIP3 12713 -21.708 -22.586 -37.444 1.00 0.00 TIP3 O +ATOM 62404 H1 TIP3 12713 -21.689 -22.403 -36.489 1.00 0.00 TIP3 H +ATOM 62405 H2 TIP3 12713 -21.064 -21.936 -37.749 1.00 0.00 TIP3 H +ATOM 62406 OH2 TIP3 12714 -22.117 -22.963 -34.489 1.00 0.00 TIP3 O +ATOM 62407 H1 TIP3 12714 -22.672 -23.684 -34.857 1.00 0.00 TIP3 H +ATOM 62408 H2 TIP3 12714 -21.739 -23.424 -33.722 1.00 0.00 TIP3 H +ATOM 62409 OH2 TIP3 12715 -23.722 -27.251 -29.774 1.00 0.00 TIP3 O +ATOM 62410 H1 TIP3 12715 -24.635 -27.253 -29.430 1.00 0.00 TIP3 H +ATOM 62411 H2 TIP3 12715 -23.369 -26.426 -29.395 1.00 0.00 TIP3 H +ATOM 62412 OH2 TIP3 12716 -22.384 -28.898 -44.423 1.00 0.00 TIP3 O +ATOM 62413 H1 TIP3 12716 -21.528 -28.494 -44.202 1.00 0.00 TIP3 H +ATOM 62414 H2 TIP3 12716 -22.430 -29.592 -43.730 1.00 0.00 TIP3 H +ATOM 62415 OH2 TIP3 12717 -22.070 -30.799 -42.497 1.00 0.00 TIP3 O +ATOM 62416 H1 TIP3 12717 -22.829 -31.289 -42.104 1.00 0.00 TIP3 H +ATOM 62417 H2 TIP3 12717 -21.465 -30.711 -41.732 1.00 0.00 TIP3 H +ATOM 62418 OH2 TIP3 12718 -22.282 -28.144 -37.483 1.00 0.00 TIP3 O +ATOM 62419 H1 TIP3 12718 -21.509 -28.549 -37.914 1.00 0.00 TIP3 H +ATOM 62420 H2 TIP3 12718 -22.150 -27.199 -37.682 1.00 0.00 TIP3 H +ATOM 62421 OH2 TIP3 12719 -23.721 -25.229 -35.254 1.00 0.00 TIP3 O +ATOM 62422 H1 TIP3 12719 -24.414 -24.883 -34.670 1.00 0.00 TIP3 H +ATOM 62423 H2 TIP3 12719 -24.263 -25.610 -35.977 1.00 0.00 TIP3 H +ATOM 62424 OH2 TIP3 12720 -21.751 -31.002 -46.100 1.00 0.00 TIP3 O +ATOM 62425 H1 TIP3 12720 -22.339 -30.679 -46.812 1.00 0.00 TIP3 H +ATOM 62426 H2 TIP3 12720 -21.870 -30.284 -45.448 1.00 0.00 TIP3 H +ATOM 62427 OH2 TIP3 12721 -23.347 -33.792 -47.621 1.00 0.00 TIP3 O +ATOM 62428 H1 TIP3 12721 -23.279 -33.126 -48.316 1.00 0.00 TIP3 H +ATOM 62429 H2 TIP3 12721 -23.577 -34.607 -48.112 1.00 0.00 TIP3 H +ATOM 62430 OH2 TIP3 12722 -24.221 -32.339 -41.883 1.00 0.00 TIP3 O +ATOM 62431 H1 TIP3 12722 -24.361 -33.294 -41.978 1.00 0.00 TIP3 H +ATOM 62432 H2 TIP3 12722 -24.517 -32.184 -40.966 1.00 0.00 TIP3 H +ATOM 62433 OH2 TIP3 12723 -39.186 -30.412 -37.776 1.00 0.00 TIP3 O +ATOM 62434 H1 TIP3 12723 -39.039 -30.457 -38.750 1.00 0.00 TIP3 H +ATOM 62435 H2 TIP3 12723 -38.264 -30.478 -37.458 1.00 0.00 TIP3 H +ATOM 62436 OH2 TIP3 12724 -23.343 -30.372 -32.188 1.00 0.00 TIP3 O +ATOM 62437 H1 TIP3 12724 -22.740 -31.141 -32.092 1.00 0.00 TIP3 H +ATOM 62438 H2 TIP3 12724 -22.730 -29.607 -32.217 1.00 0.00 TIP3 H +ATOM 62439 OH2 TIP3 12725 -21.844 -32.545 -31.586 1.00 0.00 TIP3 O +ATOM 62440 H1 TIP3 12725 -22.745 -32.914 -31.709 1.00 0.00 TIP3 H +ATOM 62441 H2 TIP3 12725 -21.291 -33.351 -31.638 1.00 0.00 TIP3 H +ATOM 62442 OH2 TIP3 12726 -24.103 -36.288 -48.432 1.00 0.00 TIP3 O +ATOM 62443 H1 TIP3 12726 -23.525 -36.763 -47.806 1.00 0.00 TIP3 H +ATOM 62444 H2 TIP3 12726 -24.969 -36.719 -48.320 1.00 0.00 TIP3 H +ATOM 62445 OH2 TIP3 12727 -24.613 -34.743 -43.500 1.00 0.00 TIP3 O +ATOM 62446 H1 TIP3 12727 -24.300 -35.668 -43.337 1.00 0.00 TIP3 H +ATOM 62447 H2 TIP3 12727 -23.774 -34.360 -43.797 1.00 0.00 TIP3 H +ATOM 62448 OH2 TIP3 12728 -23.928 -34.144 -38.002 1.00 0.00 TIP3 O +ATOM 62449 H1 TIP3 12728 -22.945 -34.051 -38.021 1.00 0.00 TIP3 H +ATOM 62450 H2 TIP3 12728 -24.075 -34.182 -37.046 1.00 0.00 TIP3 H +ATOM 62451 OH2 TIP3 12729 -23.859 -33.480 -35.248 1.00 0.00 TIP3 O +ATOM 62452 H1 TIP3 12729 -24.748 -33.172 -34.965 1.00 0.00 TIP3 H +ATOM 62453 H2 TIP3 12729 -23.388 -32.640 -35.460 1.00 0.00 TIP3 H +ATOM 62454 OH2 TIP3 12730 -39.457 -34.949 -31.835 1.00 0.00 TIP3 O +ATOM 62455 H1 TIP3 12730 -38.557 -35.203 -31.541 1.00 0.00 TIP3 H +ATOM 62456 H2 TIP3 12730 -40.033 -35.571 -31.392 1.00 0.00 TIP3 H +ATOM 62457 OH2 TIP3 12731 -21.315 -39.445 -29.854 1.00 0.00 TIP3 O +ATOM 62458 H1 TIP3 12731 -21.390 -40.182 -30.481 1.00 0.00 TIP3 H +ATOM 62459 H2 TIP3 12731 -21.474 -38.697 -30.456 1.00 0.00 TIP3 H +ATOM 62460 OH2 TIP3 12732 -23.983 -37.364 -43.592 1.00 0.00 TIP3 O +ATOM 62461 H1 TIP3 12732 -23.624 -37.785 -42.760 1.00 0.00 TIP3 H +ATOM 62462 H2 TIP3 12732 -24.482 -38.128 -43.943 1.00 0.00 TIP3 H +ATOM 62463 OH2 TIP3 12733 -38.338 -36.772 -38.740 1.00 0.00 TIP3 O +ATOM 62464 H1 TIP3 12733 -37.834 -37.549 -38.449 1.00 0.00 TIP3 H +ATOM 62465 H2 TIP3 12733 -37.833 -36.013 -38.416 1.00 0.00 TIP3 H +ATOM 62466 OH2 TIP3 12734 -39.891 -33.351 -37.680 1.00 0.00 TIP3 O +ATOM 62467 H1 TIP3 12734 -39.447 -33.610 -38.507 1.00 0.00 TIP3 H +ATOM 62468 H2 TIP3 12734 -39.475 -32.498 -37.520 1.00 0.00 TIP3 H +ATOM 62469 OH2 TIP3 12735 -22.073 -37.435 -31.514 1.00 0.00 TIP3 O +ATOM 62470 H1 TIP3 12735 -22.977 -37.072 -31.546 1.00 0.00 TIP3 H +ATOM 62471 H2 TIP3 12735 -22.094 -37.875 -32.376 1.00 0.00 TIP3 H +ATOM 62472 OH2 TIP3 12736 -22.070 -37.450 -46.779 1.00 0.00 TIP3 O +ATOM 62473 H1 TIP3 12736 -21.683 -38.124 -47.379 1.00 0.00 TIP3 H +ATOM 62474 H2 TIP3 12736 -21.391 -36.765 -46.766 1.00 0.00 TIP3 H +ATOM 62475 OH2 TIP3 12737 -40.021 -37.645 -44.759 1.00 0.00 TIP3 O +ATOM 62476 H1 TIP3 12737 -40.650 -37.309 -44.089 1.00 0.00 TIP3 H +ATOM 62477 H2 TIP3 12737 -39.328 -36.940 -44.762 1.00 0.00 TIP3 H +ATOM 62478 OH2 TIP3 12738 -25.050 -22.472 -41.767 1.00 0.00 TIP3 O +ATOM 62479 H1 TIP3 12738 -24.361 -22.751 -42.405 1.00 0.00 TIP3 H +ATOM 62480 H2 TIP3 12738 -24.531 -21.945 -41.144 1.00 0.00 TIP3 H +ATOM 62481 OH2 TIP3 12739 40.508 -39.061 -35.409 1.00 0.00 TIP3 O +ATOM 62482 H1 TIP3 12739 39.831 -39.070 -34.735 1.00 0.00 TIP3 H +ATOM 62483 H2 TIP3 12739 40.234 -38.251 -35.906 1.00 0.00 TIP3 H +ATOM 62484 OH2 TIP3 12740 -37.516 -25.552 -31.271 1.00 0.00 TIP3 O +ATOM 62485 H1 TIP3 12740 -38.333 -25.343 -31.740 1.00 0.00 TIP3 H +ATOM 62486 H2 TIP3 12740 -37.801 -25.659 -30.360 1.00 0.00 TIP3 H +ATOM 62487 OH2 TIP3 12741 -34.674 -24.542 -35.008 1.00 0.00 TIP3 O +ATOM 62488 H1 TIP3 12741 -34.996 -23.656 -35.262 1.00 0.00 TIP3 H +ATOM 62489 H2 TIP3 12741 -33.747 -24.470 -35.314 1.00 0.00 TIP3 H +ATOM 62490 OH2 TIP3 12742 -30.376 -23.135 -32.112 1.00 0.00 TIP3 O +ATOM 62491 H1 TIP3 12742 -30.281 -23.520 -31.211 1.00 0.00 TIP3 H +ATOM 62492 H2 TIP3 12742 -29.453 -22.911 -32.351 1.00 0.00 TIP3 H +ATOM 62493 OH2 TIP3 12743 -28.004 -22.069 -32.814 1.00 0.00 TIP3 O +ATOM 62494 H1 TIP3 12743 -27.249 -22.601 -33.127 1.00 0.00 TIP3 H +ATOM 62495 H2 TIP3 12743 -27.693 -21.827 -31.922 1.00 0.00 TIP3 H +ATOM 62496 OH2 TIP3 12744 -23.281 -38.880 -33.586 1.00 0.00 TIP3 O +ATOM 62497 H1 TIP3 12744 -24.086 -38.608 -34.065 1.00 0.00 TIP3 H +ATOM 62498 H2 TIP3 12744 -23.247 -39.828 -33.793 1.00 0.00 TIP3 H +ATOM 62499 OH2 TIP3 12745 -37.305 -21.427 -35.067 1.00 0.00 TIP3 O +ATOM 62500 H1 TIP3 12745 -38.044 -20.859 -35.395 1.00 0.00 TIP3 H +ATOM 62501 H2 TIP3 12745 -37.499 -21.440 -34.117 1.00 0.00 TIP3 H +ATOM 62502 OH2 TIP3 12746 -34.782 -21.759 -35.950 1.00 0.00 TIP3 O +ATOM 62503 H1 TIP3 12746 -35.677 -21.596 -35.572 1.00 0.00 TIP3 H +ATOM 62504 H2 TIP3 12746 -34.822 -21.179 -36.733 1.00 0.00 TIP3 H +ATOM 62505 OH2 TIP3 12747 -30.020 -21.798 -36.790 1.00 0.00 TIP3 O +ATOM 62506 H1 TIP3 12747 -30.574 -21.276 -37.382 1.00 0.00 TIP3 H +ATOM 62507 H2 TIP3 12747 -29.944 -21.214 -36.009 1.00 0.00 TIP3 H +ATOM 62508 OH2 TIP3 12748 -27.835 -23.056 -35.634 1.00 0.00 TIP3 O +ATOM 62509 H1 TIP3 12748 -28.625 -22.772 -36.124 1.00 0.00 TIP3 H +ATOM 62510 H2 TIP3 12748 -27.271 -22.291 -35.830 1.00 0.00 TIP3 H +ATOM 62511 OH2 TIP3 12749 -25.271 -21.460 -35.549 1.00 0.00 TIP3 O +ATOM 62512 H1 TIP3 12749 -25.205 -20.505 -35.790 1.00 0.00 TIP3 H +ATOM 62513 H2 TIP3 12749 -24.999 -21.860 -36.403 1.00 0.00 TIP3 H +ATOM 62514 OH2 TIP3 12750 -37.738 -22.664 -38.161 1.00 0.00 TIP3 O +ATOM 62515 H1 TIP3 12750 -37.862 -23.034 -37.264 1.00 0.00 TIP3 H +ATOM 62516 H2 TIP3 12750 -36.929 -23.099 -38.486 1.00 0.00 TIP3 H +ATOM 62517 OH2 TIP3 12751 -35.696 -23.983 -39.458 1.00 0.00 TIP3 O +ATOM 62518 H1 TIP3 12751 -35.866 -24.902 -39.172 1.00 0.00 TIP3 H +ATOM 62519 H2 TIP3 12751 -34.861 -23.804 -38.985 1.00 0.00 TIP3 H +ATOM 62520 OH2 TIP3 12752 -33.045 -23.465 -38.579 1.00 0.00 TIP3 O +ATOM 62521 H1 TIP3 12752 -32.992 -24.424 -38.775 1.00 0.00 TIP3 H +ATOM 62522 H2 TIP3 12752 -33.067 -23.500 -37.602 1.00 0.00 TIP3 H +ATOM 62523 OH2 TIP3 12753 -29.707 -37.740 -39.445 1.00 0.00 TIP3 O +ATOM 62524 H1 TIP3 12753 -30.308 -38.414 -39.081 1.00 0.00 TIP3 H +ATOM 62525 H2 TIP3 12753 -29.038 -38.297 -39.874 1.00 0.00 TIP3 H +ATOM 62526 OH2 TIP3 12754 -24.569 -39.135 -39.096 1.00 0.00 TIP3 O +ATOM 62527 H1 TIP3 12754 -23.840 -39.072 -39.760 1.00 0.00 TIP3 H +ATOM 62528 H2 TIP3 12754 -25.392 -39.343 -39.570 1.00 0.00 TIP3 H +ATOM 62529 OH2 TIP3 12755 -22.966 -38.640 -41.611 1.00 0.00 TIP3 O +ATOM 62530 H1 TIP3 12755 -22.253 -39.288 -41.472 1.00 0.00 TIP3 H +ATOM 62531 H2 TIP3 12755 -22.608 -37.951 -41.008 1.00 0.00 TIP3 H +ATOM 62532 OH2 TIP3 12756 -37.218 -39.204 -41.583 1.00 0.00 TIP3 O +ATOM 62533 H1 TIP3 12756 -38.064 -39.425 -41.997 1.00 0.00 TIP3 H +ATOM 62534 H2 TIP3 12756 -36.834 -40.092 -41.547 1.00 0.00 TIP3 H +ATOM 62535 OH2 TIP3 12757 -37.855 -38.663 -45.635 1.00 0.00 TIP3 O +ATOM 62536 H1 TIP3 12757 -37.903 -38.524 -46.595 1.00 0.00 TIP3 H +ATOM 62537 H2 TIP3 12757 -38.793 -38.505 -45.396 1.00 0.00 TIP3 H +ATOM 62538 OH2 TIP3 12758 -32.912 -38.959 -41.768 1.00 0.00 TIP3 O +ATOM 62539 H1 TIP3 12758 -31.968 -38.834 -41.950 1.00 0.00 TIP3 H +ATOM 62540 H2 TIP3 12758 -32.796 -39.519 -40.997 1.00 0.00 TIP3 H +ATOM 62541 OH2 TIP3 12759 -27.187 -39.187 -40.022 1.00 0.00 TIP3 O +ATOM 62542 H1 TIP3 12759 -27.197 -39.039 -40.980 1.00 0.00 TIP3 H +ATOM 62543 H2 TIP3 12759 -27.412 -40.126 -39.945 1.00 0.00 TIP3 H +ATOM 62544 OH2 TIP3 12760 -25.816 -39.209 -44.378 1.00 0.00 TIP3 O +ATOM 62545 H1 TIP3 12760 -26.594 -38.665 -44.589 1.00 0.00 TIP3 H +ATOM 62546 H2 TIP3 12760 -26.156 -40.109 -44.312 1.00 0.00 TIP3 H +ATOM 62547 OH2 TIP3 12761 -38.763 -23.422 -44.804 1.00 0.00 TIP3 O +ATOM 62548 H1 TIP3 12761 -38.975 -23.485 -45.747 1.00 0.00 TIP3 H +ATOM 62549 H2 TIP3 12761 -38.476 -22.488 -44.758 1.00 0.00 TIP3 H +ATOM 62550 OH2 TIP3 12762 -36.611 -37.363 -47.532 1.00 0.00 TIP3 O +ATOM 62551 H1 TIP3 12762 -36.079 -38.071 -47.939 1.00 0.00 TIP3 H +ATOM 62552 H2 TIP3 12762 -36.069 -37.204 -46.737 1.00 0.00 TIP3 H +ATOM 62553 OH2 TIP3 12763 -31.767 -37.279 -44.847 1.00 0.00 TIP3 O +ATOM 62554 H1 TIP3 12763 -31.375 -37.829 -44.151 1.00 0.00 TIP3 H +ATOM 62555 H2 TIP3 12763 -31.578 -36.389 -44.478 1.00 0.00 TIP3 H +ATOM 62556 OH2 TIP3 12764 -29.693 -22.173 -46.447 1.00 0.00 TIP3 O +ATOM 62557 H1 TIP3 12764 -28.772 -21.989 -46.708 1.00 0.00 TIP3 H +ATOM 62558 H2 TIP3 12764 -29.941 -22.717 -47.226 1.00 0.00 TIP3 H +ATOM 62559 OH2 TIP3 12765 -23.067 -22.712 -43.721 1.00 0.00 TIP3 O +ATOM 62560 H1 TIP3 12765 -23.231 -23.498 -44.293 1.00 0.00 TIP3 H +ATOM 62561 H2 TIP3 12765 -23.121 -21.980 -44.374 1.00 0.00 TIP3 H +ATOM 62562 OH2 TIP3 12766 -37.379 -38.592 -32.054 1.00 0.00 TIP3 O +ATOM 62563 H1 TIP3 12766 -37.758 -39.451 -31.782 1.00 0.00 TIP3 H +ATOM 62564 H2 TIP3 12766 -36.477 -38.719 -31.724 1.00 0.00 TIP3 H +ATOM 62565 OH2 TIP3 12767 -35.243 -39.161 -30.325 1.00 0.00 TIP3 O +ATOM 62566 H1 TIP3 12767 -34.462 -39.451 -30.827 1.00 0.00 TIP3 H +ATOM 62567 H2 TIP3 12767 -35.812 -39.962 -30.291 1.00 0.00 TIP3 H +ATOM 62568 OH2 TIP3 12768 -36.827 -22.451 -47.887 1.00 0.00 TIP3 O +ATOM 62569 H1 TIP3 12768 -37.046 -22.181 -46.994 1.00 0.00 TIP3 H +ATOM 62570 H2 TIP3 12768 -36.073 -23.058 -47.750 1.00 0.00 TIP3 H +ATOM 62571 OH2 TIP3 12769 -26.747 40.633 -30.106 1.00 0.00 TIP3 O +ATOM 62572 H1 TIP3 12769 -26.970 39.810 -29.651 1.00 0.00 TIP3 H +ATOM 62573 H2 TIP3 12769 -26.105 40.288 -30.748 1.00 0.00 TIP3 H +ATOM 62574 OH2 TIP3 12770 -23.771 -23.915 -31.719 1.00 0.00 TIP3 O +ATOM 62575 H1 TIP3 12770 -24.573 -24.066 -32.259 1.00 0.00 TIP3 H +ATOM 62576 H2 TIP3 12770 -23.900 -22.984 -31.474 1.00 0.00 TIP3 H +ATOM 62577 OH2 TIP3 12771 -9.288 -30.035 -41.742 1.00 0.00 TIP3 O +ATOM 62578 H1 TIP3 12771 -9.371 -29.058 -41.703 1.00 0.00 TIP3 H +ATOM 62579 H2 TIP3 12771 -10.058 -30.268 -42.285 1.00 0.00 TIP3 H +ATOM 62580 OH2 TIP3 12772 -10.464 -30.824 -38.223 1.00 0.00 TIP3 O +ATOM 62581 H1 TIP3 12772 -10.500 -31.442 -37.481 1.00 0.00 TIP3 H +ATOM 62582 H2 TIP3 12772 -10.875 -31.335 -38.943 1.00 0.00 TIP3 H +ATOM 62583 OH2 TIP3 12773 -18.133 -31.058 -36.644 1.00 0.00 TIP3 O +ATOM 62584 H1 TIP3 12773 -18.058 -31.792 -36.007 1.00 0.00 TIP3 H +ATOM 62585 H2 TIP3 12773 -17.339 -30.555 -36.425 1.00 0.00 TIP3 H +ATOM 62586 OH2 TIP3 12774 -7.136 -27.855 -39.999 1.00 0.00 TIP3 O +ATOM 62587 H1 TIP3 12774 -7.492 -28.602 -39.494 1.00 0.00 TIP3 H +ATOM 62588 H2 TIP3 12774 -7.176 -27.118 -39.360 1.00 0.00 TIP3 H +ATOM 62589 OH2 TIP3 12775 -17.181 -26.715 -38.256 1.00 0.00 TIP3 O +ATOM 62590 H1 TIP3 12775 -17.497 -27.599 -38.553 1.00 0.00 TIP3 H +ATOM 62591 H2 TIP3 12775 -16.215 -26.892 -38.290 1.00 0.00 TIP3 H +ATOM 62592 OH2 TIP3 12776 -20.583 -33.166 -42.662 1.00 0.00 TIP3 O +ATOM 62593 H1 TIP3 12776 -21.051 -32.320 -42.734 1.00 0.00 TIP3 H +ATOM 62594 H2 TIP3 12776 -21.112 -33.731 -43.237 1.00 0.00 TIP3 H +ATOM 62595 OH2 TIP3 12777 -19.841 -30.855 -40.465 1.00 0.00 TIP3 O +ATOM 62596 H1 TIP3 12777 -19.558 -31.713 -40.076 1.00 0.00 TIP3 H +ATOM 62597 H2 TIP3 12777 -19.206 -30.762 -41.191 1.00 0.00 TIP3 H +ATOM 62598 OH2 TIP3 12778 -9.770 -22.764 -39.705 1.00 0.00 TIP3 O +ATOM 62599 H1 TIP3 12778 -9.026 -23.352 -39.977 1.00 0.00 TIP3 H +ATOM 62600 H2 TIP3 12778 -9.905 -23.077 -38.813 1.00 0.00 TIP3 H +ATOM 62601 OH2 TIP3 12779 -12.122 -28.408 -37.661 1.00 0.00 TIP3 O +ATOM 62602 H1 TIP3 12779 -11.805 -29.009 -38.352 1.00 0.00 TIP3 H +ATOM 62603 H2 TIP3 12779 -11.282 -28.254 -37.195 1.00 0.00 TIP3 H +ATOM 62604 OH2 TIP3 12780 -3.516 -36.821 -37.035 1.00 0.00 TIP3 O +ATOM 62605 H1 TIP3 12780 -3.372 -36.187 -36.291 1.00 0.00 TIP3 H +ATOM 62606 H2 TIP3 12780 -2.965 -36.389 -37.712 1.00 0.00 TIP3 H +ATOM 62607 OH2 TIP3 12781 -8.933 -33.948 -37.366 1.00 0.00 TIP3 O +ATOM 62608 H1 TIP3 12781 -8.756 -34.912 -37.372 1.00 0.00 TIP3 H +ATOM 62609 H2 TIP3 12781 -9.035 -33.799 -38.326 1.00 0.00 TIP3 H +ATOM 62610 OH2 TIP3 12782 -15.830 -35.861 -40.225 1.00 0.00 TIP3 O +ATOM 62611 H1 TIP3 12782 -15.696 -35.038 -40.736 1.00 0.00 TIP3 H +ATOM 62612 H2 TIP3 12782 -16.195 -36.452 -40.925 1.00 0.00 TIP3 H +ATOM 62613 OH2 TIP3 12783 -8.072 -35.823 -41.853 1.00 0.00 TIP3 O +ATOM 62614 H1 TIP3 12783 -7.471 -36.104 -41.126 1.00 0.00 TIP3 H +ATOM 62615 H2 TIP3 12783 -7.490 -35.205 -42.319 1.00 0.00 TIP3 H +ATOM 62616 OH2 TIP3 12784 -19.201 -33.362 -39.497 1.00 0.00 TIP3 O +ATOM 62617 H1 TIP3 12784 -18.594 -33.958 -39.013 1.00 0.00 TIP3 H +ATOM 62618 H2 TIP3 12784 -19.120 -33.775 -40.374 1.00 0.00 TIP3 H +ATOM 62619 OH2 TIP3 12785 -14.063 -31.875 -40.104 1.00 0.00 TIP3 O +ATOM 62620 H1 TIP3 12785 -13.370 -32.465 -39.760 1.00 0.00 TIP3 H +ATOM 62621 H2 TIP3 12785 -14.546 -32.502 -40.678 1.00 0.00 TIP3 H +ATOM 62622 OH2 TIP3 12786 -3.124 -35.400 -34.746 1.00 0.00 TIP3 O +ATOM 62623 H1 TIP3 12786 -3.673 -34.596 -34.875 1.00 0.00 TIP3 H +ATOM 62624 H2 TIP3 12786 -3.018 -35.381 -33.788 1.00 0.00 TIP3 H +ATOM 62625 OH2 TIP3 12787 -16.818 -36.850 -36.291 1.00 0.00 TIP3 O +ATOM 62626 H1 TIP3 12787 -17.275 -36.342 -36.986 1.00 0.00 TIP3 H +ATOM 62627 H2 TIP3 12787 -17.457 -36.754 -35.549 1.00 0.00 TIP3 H +ATOM 62628 OH2 TIP3 12788 -9.620 -27.456 -42.635 1.00 0.00 TIP3 O +ATOM 62629 H1 TIP3 12788 -9.859 -27.703 -43.547 1.00 0.00 TIP3 H +ATOM 62630 H2 TIP3 12788 -9.940 -26.529 -42.585 1.00 0.00 TIP3 H +ATOM 62631 OH2 TIP3 12789 -14.315 -29.409 -35.965 1.00 0.00 TIP3 O +ATOM 62632 H1 TIP3 12789 -15.021 -28.794 -35.666 1.00 0.00 TIP3 H +ATOM 62633 H2 TIP3 12789 -13.650 -28.771 -36.277 1.00 0.00 TIP3 H +ATOM 62634 OH2 TIP3 12790 -6.300 -36.350 -39.834 1.00 0.00 TIP3 O +ATOM 62635 H1 TIP3 12790 -6.468 -37.179 -39.362 1.00 0.00 TIP3 H +ATOM 62636 H2 TIP3 12790 -5.562 -35.996 -39.313 1.00 0.00 TIP3 H +ATOM 62637 OH2 TIP3 12791 -17.301 -34.944 -38.184 1.00 0.00 TIP3 O +ATOM 62638 H1 TIP3 12791 -16.601 -34.390 -37.795 1.00 0.00 TIP3 H +ATOM 62639 H2 TIP3 12791 -16.820 -35.471 -38.878 1.00 0.00 TIP3 H +ATOM 62640 OH2 TIP3 12792 -15.810 -27.557 -34.980 1.00 0.00 TIP3 O +ATOM 62641 H1 TIP3 12792 -15.653 -26.656 -35.307 1.00 0.00 TIP3 H +ATOM 62642 H2 TIP3 12792 -16.688 -27.575 -34.514 1.00 0.00 TIP3 H +ATOM 62643 OH2 TIP3 12793 -19.869 -27.731 -44.360 1.00 0.00 TIP3 O +ATOM 62644 H1 TIP3 12793 -20.102 -27.329 -45.218 1.00 0.00 TIP3 H +ATOM 62645 H2 TIP3 12793 -19.779 -26.940 -43.796 1.00 0.00 TIP3 H +ATOM 62646 OH2 TIP3 12794 -6.286 -26.057 -37.645 1.00 0.00 TIP3 O +ATOM 62647 H1 TIP3 12794 -7.239 -25.888 -37.421 1.00 0.00 TIP3 H +ATOM 62648 H2 TIP3 12794 -6.010 -25.114 -37.728 1.00 0.00 TIP3 H +ATOM 62649 OH2 TIP3 12795 -5.901 -37.663 -35.978 1.00 0.00 TIP3 O +ATOM 62650 H1 TIP3 12795 -6.673 -37.193 -36.325 1.00 0.00 TIP3 H +ATOM 62651 H2 TIP3 12795 -5.237 -37.425 -36.665 1.00 0.00 TIP3 H +ATOM 62652 OH2 TIP3 12796 -12.965 -39.601 -38.729 1.00 0.00 TIP3 O +ATOM 62653 H1 TIP3 12796 -13.077 -40.538 -38.561 1.00 0.00 TIP3 H +ATOM 62654 H2 TIP3 12796 -13.808 -39.247 -38.377 1.00 0.00 TIP3 H +ATOM 62655 OH2 TIP3 12797 -7.935 -24.251 -40.920 1.00 0.00 TIP3 O +ATOM 62656 H1 TIP3 12797 -7.611 -24.933 -41.535 1.00 0.00 TIP3 H +ATOM 62657 H2 TIP3 12797 -7.519 -23.443 -41.310 1.00 0.00 TIP3 H +ATOM 62658 OH2 TIP3 12798 -6.712 -26.342 -42.461 1.00 0.00 TIP3 O +ATOM 62659 H1 TIP3 12798 -7.096 -26.970 -43.100 1.00 0.00 TIP3 H +ATOM 62660 H2 TIP3 12798 -6.846 -26.829 -41.635 1.00 0.00 TIP3 H +ATOM 62661 OH2 TIP3 12799 -5.261 -27.700 -33.938 1.00 0.00 TIP3 O +ATOM 62662 H1 TIP3 12799 -5.007 -28.375 -34.602 1.00 0.00 TIP3 H +ATOM 62663 H2 TIP3 12799 -4.969 -26.872 -34.362 1.00 0.00 TIP3 H +ATOM 62664 OH2 TIP3 12800 -10.703 -30.864 -44.221 1.00 0.00 TIP3 O +ATOM 62665 H1 TIP3 12800 -11.373 -30.238 -44.556 1.00 0.00 TIP3 H +ATOM 62666 H2 TIP3 12800 -9.969 -30.724 -44.848 1.00 0.00 TIP3 H +ATOM 62667 OH2 TIP3 12801 -10.547 -32.184 -47.217 1.00 0.00 TIP3 O +ATOM 62668 H1 TIP3 12801 -9.887 -32.215 -46.504 1.00 0.00 TIP3 H +ATOM 62669 H2 TIP3 12801 -10.356 -33.010 -47.668 1.00 0.00 TIP3 H +ATOM 62670 OH2 TIP3 12802 -3.287 -31.387 -35.971 1.00 0.00 TIP3 O +ATOM 62671 H1 TIP3 12802 -3.902 -30.635 -35.892 1.00 0.00 TIP3 H +ATOM 62672 H2 TIP3 12802 -2.741 -31.131 -36.734 1.00 0.00 TIP3 H +ATOM 62673 OH2 TIP3 12803 -7.186 -30.594 -43.249 1.00 0.00 TIP3 O +ATOM 62674 H1 TIP3 12803 -7.970 -30.390 -42.683 1.00 0.00 TIP3 H +ATOM 62675 H2 TIP3 12803 -6.736 -31.296 -42.741 1.00 0.00 TIP3 H +ATOM 62676 OH2 TIP3 12804 -7.264 -32.458 -34.124 1.00 0.00 TIP3 O +ATOM 62677 H1 TIP3 12804 -7.298 -31.638 -33.603 1.00 0.00 TIP3 H +ATOM 62678 H2 TIP3 12804 -7.861 -32.183 -34.848 1.00 0.00 TIP3 H +ATOM 62679 OH2 TIP3 12805 -15.628 -29.969 -41.341 1.00 0.00 TIP3 O +ATOM 62680 H1 TIP3 12805 -15.933 -30.352 -42.202 1.00 0.00 TIP3 H +ATOM 62681 H2 TIP3 12805 -14.996 -30.651 -41.022 1.00 0.00 TIP3 H +ATOM 62682 OH2 TIP3 12806 -14.395 -26.621 -38.604 1.00 0.00 TIP3 O +ATOM 62683 H1 TIP3 12806 -14.311 -27.025 -39.488 1.00 0.00 TIP3 H +ATOM 62684 H2 TIP3 12806 -13.538 -26.909 -38.225 1.00 0.00 TIP3 H +ATOM 62685 OH2 TIP3 12807 -15.307 -31.225 -37.675 1.00 0.00 TIP3 O +ATOM 62686 H1 TIP3 12807 -14.789 -31.146 -38.503 1.00 0.00 TIP3 H +ATOM 62687 H2 TIP3 12807 -14.870 -30.555 -37.107 1.00 0.00 TIP3 H +ATOM 62688 OH2 TIP3 12808 -8.807 -25.651 -36.949 1.00 0.00 TIP3 O +ATOM 62689 H1 TIP3 12808 -9.164 -24.963 -36.367 1.00 0.00 TIP3 H +ATOM 62690 H2 TIP3 12808 -9.144 -26.478 -36.531 1.00 0.00 TIP3 H +ATOM 62691 OH2 TIP3 12809 -14.310 -26.702 -32.993 1.00 0.00 TIP3 O +ATOM 62692 H1 TIP3 12809 -14.797 -26.044 -32.451 1.00 0.00 TIP3 H +ATOM 62693 H2 TIP3 12809 -14.987 -27.039 -33.616 1.00 0.00 TIP3 H +ATOM 62694 OH2 TIP3 12810 -8.323 -31.377 -45.608 1.00 0.00 TIP3 O +ATOM 62695 H1 TIP3 12810 -7.784 -31.168 -44.808 1.00 0.00 TIP3 H +ATOM 62696 H2 TIP3 12810 -7.858 -30.883 -46.327 1.00 0.00 TIP3 H +ATOM 62697 OH2 TIP3 12811 -17.341 -30.629 -33.879 1.00 0.00 TIP3 O +ATOM 62698 H1 TIP3 12811 -17.328 -29.993 -33.143 1.00 0.00 TIP3 H +ATOM 62699 H2 TIP3 12811 -18.303 -30.640 -34.025 1.00 0.00 TIP3 H +ATOM 62700 OH2 TIP3 12812 -10.664 -24.696 -42.071 1.00 0.00 TIP3 O +ATOM 62701 H1 TIP3 12812 -10.208 -24.335 -41.300 1.00 0.00 TIP3 H +ATOM 62702 H2 TIP3 12812 -11.150 -23.933 -42.423 1.00 0.00 TIP3 H +ATOM 62703 OH2 TIP3 12813 -16.068 -24.821 -32.206 1.00 0.00 TIP3 O +ATOM 62704 H1 TIP3 12813 -16.103 -24.708 -33.168 1.00 0.00 TIP3 H +ATOM 62705 H2 TIP3 12813 -17.011 -24.891 -31.947 1.00 0.00 TIP3 H +ATOM 62706 OH2 TIP3 12814 -4.568 -39.602 -45.633 1.00 0.00 TIP3 O +ATOM 62707 H1 TIP3 12814 -5.511 -39.575 -45.400 1.00 0.00 TIP3 H +ATOM 62708 H2 TIP3 12814 -4.430 -38.791 -46.146 1.00 0.00 TIP3 H +ATOM 62709 OH2 TIP3 12815 -16.690 -30.936 -43.682 1.00 0.00 TIP3 O +ATOM 62710 H1 TIP3 12815 -16.950 -30.162 -44.225 1.00 0.00 TIP3 H +ATOM 62711 H2 TIP3 12815 -17.292 -31.625 -43.980 1.00 0.00 TIP3 H +ATOM 62712 OH2 TIP3 12816 -3.504 -25.316 -47.369 1.00 0.00 TIP3 O +ATOM 62713 H1 TIP3 12816 -3.304 -24.384 -47.172 1.00 0.00 TIP3 H +ATOM 62714 H2 TIP3 12816 -2.599 -25.683 -47.304 1.00 0.00 TIP3 H +ATOM 62715 OH2 TIP3 12817 -20.534 -28.506 -34.808 1.00 0.00 TIP3 O +ATOM 62716 H1 TIP3 12817 -21.014 -28.591 -35.654 1.00 0.00 TIP3 H +ATOM 62717 H2 TIP3 12817 -20.465 -29.464 -34.589 1.00 0.00 TIP3 H +ATOM 62718 OH2 TIP3 12818 -20.715 -25.805 -37.933 1.00 0.00 TIP3 O +ATOM 62719 H1 TIP3 12818 -19.776 -25.794 -38.151 1.00 0.00 TIP3 H +ATOM 62720 H2 TIP3 12818 -20.906 -24.908 -37.626 1.00 0.00 TIP3 H +ATOM 62721 OH2 TIP3 12819 -2.561 -25.028 -32.229 1.00 0.00 TIP3 O +ATOM 62722 H1 TIP3 12819 -2.667 -25.981 -32.367 1.00 0.00 TIP3 H +ATOM 62723 H2 TIP3 12819 -3.475 -24.820 -31.946 1.00 0.00 TIP3 H +ATOM 62724 OH2 TIP3 12820 -11.597 -25.537 -33.504 1.00 0.00 TIP3 O +ATOM 62725 H1 TIP3 12820 -11.557 -24.689 -33.005 1.00 0.00 TIP3 H +ATOM 62726 H2 TIP3 12820 -12.462 -25.898 -33.239 1.00 0.00 TIP3 H +ATOM 62727 OH2 TIP3 12821 -11.171 -21.779 -43.693 1.00 0.00 TIP3 O +ATOM 62728 H1 TIP3 12821 -11.238 -21.852 -44.672 1.00 0.00 TIP3 H +ATOM 62729 H2 TIP3 12821 -11.155 -20.819 -43.555 1.00 0.00 TIP3 H +ATOM 62730 OH2 TIP3 12822 -17.524 -22.896 -41.907 1.00 0.00 TIP3 O +ATOM 62731 H1 TIP3 12822 -17.369 -23.291 -41.026 1.00 0.00 TIP3 H +ATOM 62732 H2 TIP3 12822 -18.377 -23.313 -42.127 1.00 0.00 TIP3 H +ATOM 62733 OH2 TIP3 12823 -8.035 -22.507 -46.750 1.00 0.00 TIP3 O +ATOM 62734 H1 TIP3 12823 -7.666 -23.326 -47.157 1.00 0.00 TIP3 H +ATOM 62735 H2 TIP3 12823 -8.092 -22.773 -45.806 1.00 0.00 TIP3 H +ATOM 62736 OH2 TIP3 12824 -8.415 -22.668 -44.041 1.00 0.00 TIP3 O +ATOM 62737 H1 TIP3 12824 -9.361 -22.512 -43.836 1.00 0.00 TIP3 H +ATOM 62738 H2 TIP3 12824 -8.200 -23.342 -43.381 1.00 0.00 TIP3 H +ATOM 62739 OH2 TIP3 12825 -5.512 -33.541 -31.848 1.00 0.00 TIP3 O +ATOM 62740 H1 TIP3 12825 -5.915 -33.097 -32.611 1.00 0.00 TIP3 H +ATOM 62741 H2 TIP3 12825 -5.433 -34.451 -32.178 1.00 0.00 TIP3 H +ATOM 62742 OH2 TIP3 12826 -18.242 -27.212 -33.943 1.00 0.00 TIP3 O +ATOM 62743 H1 TIP3 12826 -18.060 -27.536 -33.024 1.00 0.00 TIP3 H +ATOM 62744 H2 TIP3 12826 -19.134 -27.607 -34.086 1.00 0.00 TIP3 H +ATOM 62745 OH2 TIP3 12827 -15.459 -38.650 -37.949 1.00 0.00 TIP3 O +ATOM 62746 H1 TIP3 12827 -16.365 -38.830 -38.295 1.00 0.00 TIP3 H +ATOM 62747 H2 TIP3 12827 -15.707 -37.923 -37.352 1.00 0.00 TIP3 H +ATOM 62748 OH2 TIP3 12828 -10.897 -38.815 -34.407 1.00 0.00 TIP3 O +ATOM 62749 H1 TIP3 12828 -10.513 -39.501 -33.859 1.00 0.00 TIP3 H +ATOM 62750 H2 TIP3 12828 -11.844 -39.082 -34.501 1.00 0.00 TIP3 H +ATOM 62751 OH2 TIP3 12829 -7.681 -35.270 -33.690 1.00 0.00 TIP3 O +ATOM 62752 H1 TIP3 12829 -8.264 -35.394 -32.910 1.00 0.00 TIP3 H +ATOM 62753 H2 TIP3 12829 -7.779 -34.329 -33.920 1.00 0.00 TIP3 H +ATOM 62754 OH2 TIP3 12830 -6.875 -30.391 -47.702 1.00 0.00 TIP3 O +ATOM 62755 H1 TIP3 12830 -6.963 -30.504 -48.672 1.00 0.00 TIP3 H +ATOM 62756 H2 TIP3 12830 -6.046 -29.886 -47.696 1.00 0.00 TIP3 H +ATOM 62757 OH2 TIP3 12831 -11.138 -36.539 -47.192 1.00 0.00 TIP3 O +ATOM 62758 H1 TIP3 12831 -11.641 -36.556 -46.357 1.00 0.00 TIP3 H +ATOM 62759 H2 TIP3 12831 -11.657 -37.237 -47.641 1.00 0.00 TIP3 H +ATOM 62760 OH2 TIP3 12832 -15.476 -33.687 -36.598 1.00 0.00 TIP3 O +ATOM 62761 H1 TIP3 12832 -16.291 -33.742 -36.057 1.00 0.00 TIP3 H +ATOM 62762 H2 TIP3 12832 -15.566 -32.831 -37.084 1.00 0.00 TIP3 H +ATOM 62763 OH2 TIP3 12833 -15.509 -33.623 -41.826 1.00 0.00 TIP3 O +ATOM 62764 H1 TIP3 12833 -16.453 -33.862 -41.946 1.00 0.00 TIP3 H +ATOM 62765 H2 TIP3 12833 -15.139 -33.899 -42.699 1.00 0.00 TIP3 H +ATOM 62766 OH2 TIP3 12834 -9.977 -33.100 -43.081 1.00 0.00 TIP3 O +ATOM 62767 H1 TIP3 12834 -10.383 -32.275 -43.436 1.00 0.00 TIP3 H +ATOM 62768 H2 TIP3 12834 -9.304 -33.297 -43.747 1.00 0.00 TIP3 H +ATOM 62769 OH2 TIP3 12835 -10.638 -33.001 -31.556 1.00 0.00 TIP3 O +ATOM 62770 H1 TIP3 12835 -11.029 -33.845 -31.263 1.00 0.00 TIP3 H +ATOM 62771 H2 TIP3 12835 -9.764 -33.046 -31.118 1.00 0.00 TIP3 H +ATOM 62772 OH2 TIP3 12836 -8.936 -33.599 -40.188 1.00 0.00 TIP3 O +ATOM 62773 H1 TIP3 12836 -9.277 -33.044 -40.910 1.00 0.00 TIP3 H +ATOM 62774 H2 TIP3 12836 -8.883 -34.458 -40.639 1.00 0.00 TIP3 H +ATOM 62775 OH2 TIP3 12837 -17.863 -33.494 -35.046 1.00 0.00 TIP3 O +ATOM 62776 H1 TIP3 12837 -17.790 -33.051 -34.190 1.00 0.00 TIP3 H +ATOM 62777 H2 TIP3 12837 -18.300 -34.342 -34.814 1.00 0.00 TIP3 H +ATOM 62778 OH2 TIP3 12838 -14.480 -35.951 -48.089 1.00 0.00 TIP3 O +ATOM 62779 H1 TIP3 12838 -14.861 -36.649 -47.512 1.00 0.00 TIP3 H +ATOM 62780 H2 TIP3 12838 -15.274 -35.642 -48.574 1.00 0.00 TIP3 H +ATOM 62781 OH2 TIP3 12839 -21.027 -36.075 -41.161 1.00 0.00 TIP3 O +ATOM 62782 H1 TIP3 12839 -20.673 -36.459 -40.339 1.00 0.00 TIP3 H +ATOM 62783 H2 TIP3 12839 -20.805 -36.769 -41.805 1.00 0.00 TIP3 H +ATOM 62784 OH2 TIP3 12840 -19.960 -35.581 -45.650 1.00 0.00 TIP3 O +ATOM 62785 H1 TIP3 12840 -19.396 -35.044 -46.233 1.00 0.00 TIP3 H +ATOM 62786 H2 TIP3 12840 -20.632 -34.937 -45.367 1.00 0.00 TIP3 H +ATOM 62787 OH2 TIP3 12841 -9.824 -32.044 -35.695 1.00 0.00 TIP3 O +ATOM 62788 H1 TIP3 12841 -9.392 -32.714 -36.274 1.00 0.00 TIP3 H +ATOM 62789 H2 TIP3 12841 -10.259 -32.596 -35.037 1.00 0.00 TIP3 H +ATOM 62790 OH2 TIP3 12842 -12.966 -35.951 -40.814 1.00 0.00 TIP3 O +ATOM 62791 H1 TIP3 12842 -13.897 -36.115 -40.560 1.00 0.00 TIP3 H +ATOM 62792 H2 TIP3 12842 -12.506 -36.286 -40.029 1.00 0.00 TIP3 H +ATOM 62793 OH2 TIP3 12843 -18.145 -34.461 -41.965 1.00 0.00 TIP3 O +ATOM 62794 H1 TIP3 12843 -19.062 -34.368 -42.310 1.00 0.00 TIP3 H +ATOM 62795 H2 TIP3 12843 -17.900 -35.327 -42.339 1.00 0.00 TIP3 H +ATOM 62796 OH2 TIP3 12844 -14.478 -34.233 -44.189 1.00 0.00 TIP3 O +ATOM 62797 H1 TIP3 12844 -13.525 -34.385 -44.242 1.00 0.00 TIP3 H +ATOM 62798 H2 TIP3 12844 -14.740 -33.767 -45.002 1.00 0.00 TIP3 H +ATOM 62799 OH2 TIP3 12845 -8.567 -36.772 -37.605 1.00 0.00 TIP3 O +ATOM 62800 H1 TIP3 12845 -9.256 -36.773 -36.914 1.00 0.00 TIP3 H +ATOM 62801 H2 TIP3 12845 -9.026 -37.163 -38.364 1.00 0.00 TIP3 H +ATOM 62802 OH2 TIP3 12846 -15.804 -33.261 -46.731 1.00 0.00 TIP3 O +ATOM 62803 H1 TIP3 12846 -16.324 -33.717 -47.427 1.00 0.00 TIP3 H +ATOM 62804 H2 TIP3 12846 -14.997 -33.092 -47.237 1.00 0.00 TIP3 H +ATOM 62805 OH2 TIP3 12847 -5.356 -21.141 -31.253 1.00 0.00 TIP3 O +ATOM 62806 H1 TIP3 12847 -5.147 -20.891 -32.174 1.00 0.00 TIP3 H +ATOM 62807 H2 TIP3 12847 -4.485 -20.942 -30.873 1.00 0.00 TIP3 H +ATOM 62808 OH2 TIP3 12848 -17.709 -28.651 -31.690 1.00 0.00 TIP3 O +ATOM 62809 H1 TIP3 12848 -16.975 -28.468 -31.076 1.00 0.00 TIP3 H +ATOM 62810 H2 TIP3 12848 -18.459 -28.688 -31.054 1.00 0.00 TIP3 H +ATOM 62811 OH2 TIP3 12849 -11.689 -33.287 -38.933 1.00 0.00 TIP3 O +ATOM 62812 H1 TIP3 12849 -11.089 -33.823 -39.462 1.00 0.00 TIP3 H +ATOM 62813 H2 TIP3 12849 -11.861 -33.853 -38.168 1.00 0.00 TIP3 H +ATOM 62814 OH2 TIP3 12850 -16.723 -37.187 -42.392 1.00 0.00 TIP3 O +ATOM 62815 H1 TIP3 12850 -17.068 -38.087 -42.475 1.00 0.00 TIP3 H +ATOM 62816 H2 TIP3 12850 -16.011 -37.193 -43.068 1.00 0.00 TIP3 H +ATOM 62817 OH2 TIP3 12851 -12.985 -34.866 -36.627 1.00 0.00 TIP3 O +ATOM 62818 H1 TIP3 12851 -13.881 -34.496 -36.462 1.00 0.00 TIP3 H +ATOM 62819 H2 TIP3 12851 -12.494 -34.665 -35.815 1.00 0.00 TIP3 H +ATOM 62820 OH2 TIP3 12852 -12.475 -28.801 -44.769 1.00 0.00 TIP3 O +ATOM 62821 H1 TIP3 12852 -13.285 -29.215 -45.146 1.00 0.00 TIP3 H +ATOM 62822 H2 TIP3 12852 -12.751 -28.630 -43.845 1.00 0.00 TIP3 H +ATOM 62823 OH2 TIP3 12853 -5.224 -29.538 -36.015 1.00 0.00 TIP3 O +ATOM 62824 H1 TIP3 12853 -4.660 -29.034 -36.614 1.00 0.00 TIP3 H +ATOM 62825 H2 TIP3 12853 -6.115 -29.540 -36.429 1.00 0.00 TIP3 H +ATOM 62826 OH2 TIP3 12854 -8.630 -35.930 -46.679 1.00 0.00 TIP3 O +ATOM 62827 H1 TIP3 12854 -9.608 -35.823 -46.737 1.00 0.00 TIP3 H +ATOM 62828 H2 TIP3 12854 -8.306 -35.132 -46.205 1.00 0.00 TIP3 H +ATOM 62829 OH2 TIP3 12855 -11.048 -28.470 -33.576 1.00 0.00 TIP3 O +ATOM 62830 H1 TIP3 12855 -11.295 -28.870 -32.745 1.00 0.00 TIP3 H +ATOM 62831 H2 TIP3 12855 -11.269 -27.545 -33.440 1.00 0.00 TIP3 H +ATOM 62832 OH2 TIP3 12856 -7.880 -34.026 -45.128 1.00 0.00 TIP3 O +ATOM 62833 H1 TIP3 12856 -7.063 -34.143 -44.582 1.00 0.00 TIP3 H +ATOM 62834 H2 TIP3 12856 -7.770 -33.135 -45.491 1.00 0.00 TIP3 H +ATOM 62835 OH2 TIP3 12857 -17.297 -29.304 -38.985 1.00 0.00 TIP3 O +ATOM 62836 H1 TIP3 12857 -16.726 -29.461 -39.765 1.00 0.00 TIP3 H +ATOM 62837 H2 TIP3 12857 -17.306 -30.179 -38.559 1.00 0.00 TIP3 H +ATOM 62838 OH2 TIP3 12858 -10.349 -27.361 -45.700 1.00 0.00 TIP3 O +ATOM 62839 H1 TIP3 12858 -10.695 -26.473 -45.489 1.00 0.00 TIP3 H +ATOM 62840 H2 TIP3 12858 -11.129 -27.932 -45.529 1.00 0.00 TIP3 H +ATOM 62841 OH2 TIP3 12859 -20.368 -31.002 -33.779 1.00 0.00 TIP3 O +ATOM 62842 H1 TIP3 12859 -20.247 -31.413 -32.905 1.00 0.00 TIP3 H +ATOM 62843 H2 TIP3 12859 -20.996 -31.596 -34.234 1.00 0.00 TIP3 H +ATOM 62844 OH2 TIP3 12860 -13.632 -31.057 -31.537 1.00 0.00 TIP3 O +ATOM 62845 H1 TIP3 12860 -13.895 -31.295 -32.452 1.00 0.00 TIP3 H +ATOM 62846 H2 TIP3 12860 -12.662 -31.027 -31.569 1.00 0.00 TIP3 H +ATOM 62847 OH2 TIP3 12861 -8.637 -26.049 -33.594 1.00 0.00 TIP3 O +ATOM 62848 H1 TIP3 12861 -9.559 -25.885 -33.856 1.00 0.00 TIP3 H +ATOM 62849 H2 TIP3 12861 -8.698 -25.737 -32.671 1.00 0.00 TIP3 H +ATOM 62850 OH2 TIP3 12862 -3.123 -33.875 -45.170 1.00 0.00 TIP3 O +ATOM 62851 H1 TIP3 12862 -3.564 -34.135 -45.990 1.00 0.00 TIP3 H +ATOM 62852 H2 TIP3 12862 -2.864 -32.955 -45.406 1.00 0.00 TIP3 H +ATOM 62853 OH2 TIP3 12863 -3.019 -28.041 -32.446 1.00 0.00 TIP3 O +ATOM 62854 H1 TIP3 12863 -3.910 -27.801 -32.790 1.00 0.00 TIP3 H +ATOM 62855 H2 TIP3 12863 -2.480 -28.085 -33.272 1.00 0.00 TIP3 H +ATOM 62856 OH2 TIP3 12864 -4.782 -25.056 -44.887 1.00 0.00 TIP3 O +ATOM 62857 H1 TIP3 12864 -5.082 -25.895 -44.520 1.00 0.00 TIP3 H +ATOM 62858 H2 TIP3 12864 -4.372 -25.293 -45.732 1.00 0.00 TIP3 H +ATOM 62859 OH2 TIP3 12865 -7.452 -30.193 -37.774 1.00 0.00 TIP3 O +ATOM 62860 H1 TIP3 12865 -8.403 -30.406 -37.850 1.00 0.00 TIP3 H +ATOM 62861 H2 TIP3 12865 -7.072 -31.010 -38.164 1.00 0.00 TIP3 H +ATOM 62862 OH2 TIP3 12866 -14.999 -25.885 -41.577 1.00 0.00 TIP3 O +ATOM 62863 H1 TIP3 12866 -14.491 -25.093 -41.820 1.00 0.00 TIP3 H +ATOM 62864 H2 TIP3 12866 -15.858 -25.679 -41.970 1.00 0.00 TIP3 H +ATOM 62865 OH2 TIP3 12867 -19.166 -31.093 -46.955 1.00 0.00 TIP3 O +ATOM 62866 H1 TIP3 12867 -18.625 -30.361 -46.621 1.00 0.00 TIP3 H +ATOM 62867 H2 TIP3 12867 -20.085 -30.767 -46.869 1.00 0.00 TIP3 H +ATOM 62868 OH2 TIP3 12868 -13.596 -28.225 -42.153 1.00 0.00 TIP3 O +ATOM 62869 H1 TIP3 12868 -13.934 -27.318 -42.024 1.00 0.00 TIP3 H +ATOM 62870 H2 TIP3 12868 -14.257 -28.751 -41.664 1.00 0.00 TIP3 H +ATOM 62871 OH2 TIP3 12869 -13.120 -24.053 -35.690 1.00 0.00 TIP3 O +ATOM 62872 H1 TIP3 12869 -12.633 -23.264 -35.983 1.00 0.00 TIP3 H +ATOM 62873 H2 TIP3 12869 -12.467 -24.415 -35.060 1.00 0.00 TIP3 H +ATOM 62874 OH2 TIP3 12870 -14.896 -23.252 -42.628 1.00 0.00 TIP3 O +ATOM 62875 H1 TIP3 12870 -15.847 -23.090 -42.450 1.00 0.00 TIP3 H +ATOM 62876 H2 TIP3 12870 -14.512 -22.421 -42.286 1.00 0.00 TIP3 H +ATOM 62877 OH2 TIP3 12871 -9.606 -28.075 -36.110 1.00 0.00 TIP3 O +ATOM 62878 H1 TIP3 12871 -9.927 -28.233 -35.197 1.00 0.00 TIP3 H +ATOM 62879 H2 TIP3 12871 -8.999 -28.814 -36.253 1.00 0.00 TIP3 H +ATOM 62880 OH2 TIP3 12872 -7.219 -26.957 -47.012 1.00 0.00 TIP3 O +ATOM 62881 H1 TIP3 12872 -6.946 -27.440 -46.207 1.00 0.00 TIP3 H +ATOM 62882 H2 TIP3 12872 -8.176 -27.136 -46.953 1.00 0.00 TIP3 H +ATOM 62883 OH2 TIP3 12873 -6.748 -23.469 -33.596 1.00 0.00 TIP3 O +ATOM 62884 H1 TIP3 12873 -7.461 -23.966 -34.045 1.00 0.00 TIP3 H +ATOM 62885 H2 TIP3 12873 -6.597 -22.780 -34.283 1.00 0.00 TIP3 H +ATOM 62886 OH2 TIP3 12874 -2.788 -22.646 -46.714 1.00 0.00 TIP3 O +ATOM 62887 H1 TIP3 12874 -2.138 -21.963 -46.969 1.00 0.00 TIP3 H +ATOM 62888 H2 TIP3 12874 -3.512 -22.040 -46.441 1.00 0.00 TIP3 H +ATOM 62889 OH2 TIP3 12875 -18.831 -36.130 -34.337 1.00 0.00 TIP3 O +ATOM 62890 H1 TIP3 12875 -19.777 -35.925 -34.305 1.00 0.00 TIP3 H +ATOM 62891 H2 TIP3 12875 -18.737 -36.958 -33.826 1.00 0.00 TIP3 H +ATOM 62892 OH2 TIP3 12876 -6.500 -28.330 -44.749 1.00 0.00 TIP3 O +ATOM 62893 H1 TIP3 12876 -6.736 -29.133 -44.240 1.00 0.00 TIP3 H +ATOM 62894 H2 TIP3 12876 -5.531 -28.334 -44.634 1.00 0.00 TIP3 H +ATOM 62895 OH2 TIP3 12877 -19.171 -24.317 -35.794 1.00 0.00 TIP3 O +ATOM 62896 H1 TIP3 12877 -19.309 -25.269 -35.714 1.00 0.00 TIP3 H +ATOM 62897 H2 TIP3 12877 -19.029 -24.033 -34.878 1.00 0.00 TIP3 H +ATOM 62898 OH2 TIP3 12878 -13.104 -25.940 -48.510 1.00 0.00 TIP3 O +ATOM 62899 H1 TIP3 12878 -13.045 -26.699 -49.106 1.00 0.00 TIP3 H +ATOM 62900 H2 TIP3 12878 -13.604 -26.312 -47.762 1.00 0.00 TIP3 H +ATOM 62901 OH2 TIP3 12879 -14.415 -26.399 -46.008 1.00 0.00 TIP3 O +ATOM 62902 H1 TIP3 12879 -14.007 -26.880 -45.278 1.00 0.00 TIP3 H +ATOM 62903 H2 TIP3 12879 -14.245 -25.460 -45.749 1.00 0.00 TIP3 H +ATOM 62904 OH2 TIP3 12880 -17.783 -29.123 -45.553 1.00 0.00 TIP3 O +ATOM 62905 H1 TIP3 12880 -18.525 -28.720 -45.051 1.00 0.00 TIP3 H +ATOM 62906 H2 TIP3 12880 -17.301 -28.336 -45.868 1.00 0.00 TIP3 H +ATOM 62907 OH2 TIP3 12881 -10.022 -36.356 -35.127 1.00 0.00 TIP3 O +ATOM 62908 H1 TIP3 12881 -9.229 -36.402 -34.582 1.00 0.00 TIP3 H +ATOM 62909 H2 TIP3 12881 -10.351 -37.280 -35.033 1.00 0.00 TIP3 H +ATOM 62910 OH2 TIP3 12882 -9.148 -37.005 -44.090 1.00 0.00 TIP3 O +ATOM 62911 H1 TIP3 12882 -9.059 -36.477 -44.905 1.00 0.00 TIP3 H +ATOM 62912 H2 TIP3 12882 -8.710 -36.422 -43.444 1.00 0.00 TIP3 H +ATOM 62913 OH2 TIP3 12883 -11.560 -24.702 -45.264 1.00 0.00 TIP3 O +ATOM 62914 H1 TIP3 12883 -12.393 -24.191 -45.256 1.00 0.00 TIP3 H +ATOM 62915 H2 TIP3 12883 -11.049 -24.248 -45.965 1.00 0.00 TIP3 H +ATOM 62916 OH2 TIP3 12884 -11.987 -35.158 -43.321 1.00 0.00 TIP3 O +ATOM 62917 H1 TIP3 12884 -11.245 -34.533 -43.264 1.00 0.00 TIP3 H +ATOM 62918 H2 TIP3 12884 -12.295 -35.262 -42.397 1.00 0.00 TIP3 H +ATOM 62919 OH2 TIP3 12885 -11.410 -34.137 -34.115 1.00 0.00 TIP3 O +ATOM 62920 H1 TIP3 12885 -11.054 -33.556 -33.422 1.00 0.00 TIP3 H +ATOM 62921 H2 TIP3 12885 -10.760 -34.867 -34.189 1.00 0.00 TIP3 H +ATOM 62922 OH2 TIP3 12886 -11.149 -38.092 -42.372 1.00 0.00 TIP3 O +ATOM 62923 H1 TIP3 12886 -11.513 -37.434 -41.761 1.00 0.00 TIP3 H +ATOM 62924 H2 TIP3 12886 -10.507 -37.558 -42.891 1.00 0.00 TIP3 H +ATOM 62925 OH2 TIP3 12887 -14.171 -23.724 -45.344 1.00 0.00 TIP3 O +ATOM 62926 H1 TIP3 12887 -14.054 -22.927 -45.905 1.00 0.00 TIP3 H +ATOM 62927 H2 TIP3 12887 -14.410 -23.329 -44.478 1.00 0.00 TIP3 H +ATOM 62928 OH2 TIP3 12888 -15.570 -36.680 -44.934 1.00 0.00 TIP3 O +ATOM 62929 H1 TIP3 12888 -15.512 -35.784 -45.275 1.00 0.00 TIP3 H +ATOM 62930 H2 TIP3 12888 -14.869 -37.144 -45.446 1.00 0.00 TIP3 H +ATOM 62931 OH2 TIP3 12889 -5.298 -36.238 -33.272 1.00 0.00 TIP3 O +ATOM 62932 H1 TIP3 12889 -6.212 -35.900 -33.436 1.00 0.00 TIP3 H +ATOM 62933 H2 TIP3 12889 -4.992 -36.284 -34.206 1.00 0.00 TIP3 H +ATOM 62934 OH2 TIP3 12890 -6.676 -32.431 -39.270 1.00 0.00 TIP3 O +ATOM 62935 H1 TIP3 12890 -7.486 -32.901 -39.562 1.00 0.00 TIP3 H +ATOM 62936 H2 TIP3 12890 -6.169 -33.148 -38.819 1.00 0.00 TIP3 H +ATOM 62937 OH2 TIP3 12891 -17.292 -26.524 -46.726 1.00 0.00 TIP3 O +ATOM 62938 H1 TIP3 12891 -16.585 -25.943 -46.396 1.00 0.00 TIP3 H +ATOM 62939 H2 TIP3 12891 -16.769 -27.014 -47.392 1.00 0.00 TIP3 H +ATOM 62940 OH2 TIP3 12892 -18.947 -33.893 -47.559 1.00 0.00 TIP3 O +ATOM 62941 H1 TIP3 12892 -18.870 -32.940 -47.350 1.00 0.00 TIP3 H +ATOM 62942 H2 TIP3 12892 -19.824 -33.962 -47.945 1.00 0.00 TIP3 H +ATOM 62943 OH2 TIP3 12893 -5.624 -23.208 -37.706 1.00 0.00 TIP3 O +ATOM 62944 H1 TIP3 12893 -5.695 -22.465 -38.345 1.00 0.00 TIP3 H +ATOM 62945 H2 TIP3 12893 -4.674 -23.116 -37.476 1.00 0.00 TIP3 H +ATOM 62946 OH2 TIP3 12894 -18.021 -39.039 -38.844 1.00 0.00 TIP3 O +ATOM 62947 H1 TIP3 12894 -18.301 -38.966 -39.793 1.00 0.00 TIP3 H +ATOM 62948 H2 TIP3 12894 -18.647 -39.716 -38.607 1.00 0.00 TIP3 H +ATOM 62949 OH2 TIP3 12895 -19.180 -25.127 -42.631 1.00 0.00 TIP3 O +ATOM 62950 H1 TIP3 12895 -20.041 -24.706 -42.738 1.00 0.00 TIP3 H +ATOM 62951 H2 TIP3 12895 -18.719 -24.729 -43.380 1.00 0.00 TIP3 H +ATOM 62952 OH2 TIP3 12896 -19.986 -22.499 -31.394 1.00 0.00 TIP3 O +ATOM 62953 H1 TIP3 12896 -19.357 -22.666 -30.666 1.00 0.00 TIP3 H +ATOM 62954 H2 TIP3 12896 -20.371 -23.380 -31.529 1.00 0.00 TIP3 H +ATOM 62955 OH2 TIP3 12897 -15.240 -23.565 -29.765 1.00 0.00 TIP3 O +ATOM 62956 H1 TIP3 12897 -14.483 -24.071 -29.435 1.00 0.00 TIP3 H +ATOM 62957 H2 TIP3 12897 -15.282 -23.858 -30.698 1.00 0.00 TIP3 H +ATOM 62958 OH2 TIP3 12898 -10.583 -24.695 -47.914 1.00 0.00 TIP3 O +ATOM 62959 H1 TIP3 12898 -11.550 -24.667 -48.135 1.00 0.00 TIP3 H +ATOM 62960 H2 TIP3 12898 -10.244 -24.835 -48.805 1.00 0.00 TIP3 H +ATOM 62961 OH2 TIP3 12899 -8.852 -25.169 -30.968 1.00 0.00 TIP3 O +ATOM 62962 H1 TIP3 12899 -9.123 -26.089 -30.756 1.00 0.00 TIP3 H +ATOM 62963 H2 TIP3 12899 -8.014 -25.098 -30.480 1.00 0.00 TIP3 H +ATOM 62964 OH2 TIP3 12900 -6.557 -24.312 -48.210 1.00 0.00 TIP3 O +ATOM 62965 H1 TIP3 12900 -6.315 -25.081 -47.666 1.00 0.00 TIP3 H +ATOM 62966 H2 TIP3 12900 -5.764 -24.183 -48.748 1.00 0.00 TIP3 H +ATOM 62967 OH2 TIP3 12901 -20.089 -28.741 -30.371 1.00 0.00 TIP3 O +ATOM 62968 H1 TIP3 12901 -19.911 -29.654 -30.666 1.00 0.00 TIP3 H +ATOM 62969 H2 TIP3 12901 -20.804 -28.484 -30.976 1.00 0.00 TIP3 H +ATOM 62970 OH2 TIP3 12902 -15.670 -28.382 -48.407 1.00 0.00 TIP3 O +ATOM 62971 H1 TIP3 12902 -15.563 -29.151 -47.827 1.00 0.00 TIP3 H +ATOM 62972 H2 TIP3 12902 -14.928 -28.518 -49.022 1.00 0.00 TIP3 H +ATOM 62973 OH2 TIP3 12903 -13.235 -28.564 -30.974 1.00 0.00 TIP3 O +ATOM 62974 H1 TIP3 12903 -13.633 -28.272 -31.817 1.00 0.00 TIP3 H +ATOM 62975 H2 TIP3 12903 -13.330 -29.540 -31.019 1.00 0.00 TIP3 H +ATOM 62976 OH2 TIP3 12904 -10.142 -27.354 -48.615 1.00 0.00 TIP3 O +ATOM 62977 H1 TIP3 12904 -10.519 -27.142 -47.741 1.00 0.00 TIP3 H +ATOM 62978 H2 TIP3 12904 -10.440 -28.277 -48.743 1.00 0.00 TIP3 H +ATOM 62979 OH2 TIP3 12905 -7.673 -28.912 -33.571 1.00 0.00 TIP3 O +ATOM 62980 H1 TIP3 12905 -6.855 -28.363 -33.597 1.00 0.00 TIP3 H +ATOM 62981 H2 TIP3 12905 -8.332 -28.204 -33.605 1.00 0.00 TIP3 H +ATOM 62982 OH2 TIP3 12906 -19.117 -31.408 -30.970 1.00 0.00 TIP3 O +ATOM 62983 H1 TIP3 12906 -18.795 -32.295 -31.127 1.00 0.00 TIP3 H +ATOM 62984 H2 TIP3 12906 -19.309 -31.460 -30.019 1.00 0.00 TIP3 H +ATOM 62985 OH2 TIP3 12907 -14.500 -30.360 -45.904 1.00 0.00 TIP3 O +ATOM 62986 H1 TIP3 12907 -15.020 -30.938 -45.323 1.00 0.00 TIP3 H +ATOM 62987 H2 TIP3 12907 -14.162 -31.001 -46.568 1.00 0.00 TIP3 H +ATOM 62988 OH2 TIP3 12908 -15.178 -32.486 -33.585 1.00 0.00 TIP3 O +ATOM 62989 H1 TIP3 12908 -15.883 -31.826 -33.460 1.00 0.00 TIP3 H +ATOM 62990 H2 TIP3 12908 -14.873 -32.241 -34.480 1.00 0.00 TIP3 H +ATOM 62991 OH2 TIP3 12909 -13.362 -32.127 -47.744 1.00 0.00 TIP3 O +ATOM 62992 H1 TIP3 12909 -13.509 -32.181 -48.709 1.00 0.00 TIP3 H +ATOM 62993 H2 TIP3 12909 -12.390 -32.104 -47.659 1.00 0.00 TIP3 H +ATOM 62994 OH2 TIP3 12910 -10.116 -29.973 -30.375 1.00 0.00 TIP3 O +ATOM 62995 H1 TIP3 12910 -9.152 -29.934 -30.465 1.00 0.00 TIP3 H +ATOM 62996 H2 TIP3 12910 -10.260 -30.667 -29.716 1.00 0.00 TIP3 H +ATOM 62997 OH2 TIP3 12911 -4.134 -29.800 -48.344 1.00 0.00 TIP3 O +ATOM 62998 H1 TIP3 12911 -4.247 -30.154 -49.246 1.00 0.00 TIP3 H +ATOM 62999 H2 TIP3 12911 -4.011 -28.840 -48.518 1.00 0.00 TIP3 H +ATOM 63000 OH2 TIP3 12912 -14.694 -35.097 -32.652 1.00 0.00 TIP3 O +ATOM 63001 H1 TIP3 12912 -14.800 -35.901 -33.224 1.00 0.00 TIP3 H +ATOM 63002 H2 TIP3 12912 -15.047 -34.424 -33.260 1.00 0.00 TIP3 H +ATOM 63003 OH2 TIP3 12913 -14.260 -36.664 -35.040 1.00 0.00 TIP3 O +ATOM 63004 H1 TIP3 12913 -13.887 -36.309 -35.867 1.00 0.00 TIP3 H +ATOM 63005 H2 TIP3 12913 -15.188 -36.907 -35.303 1.00 0.00 TIP3 H +ATOM 63006 OH2 TIP3 12914 -12.839 -31.284 -34.711 1.00 0.00 TIP3 O +ATOM 63007 H1 TIP3 12914 -12.132 -31.448 -35.354 1.00 0.00 TIP3 H +ATOM 63008 H2 TIP3 12914 -13.266 -30.501 -35.131 1.00 0.00 TIP3 H +ATOM 63009 OH2 TIP3 12915 -8.457 -33.590 -29.892 1.00 0.00 TIP3 O +ATOM 63010 H1 TIP3 12915 -8.101 -34.478 -30.094 1.00 0.00 TIP3 H +ATOM 63011 H2 TIP3 12915 -7.613 -33.087 -29.919 1.00 0.00 TIP3 H +ATOM 63012 OH2 TIP3 12916 -7.112 -30.761 -31.612 1.00 0.00 TIP3 O +ATOM 63013 H1 TIP3 12916 -7.399 -30.070 -32.252 1.00 0.00 TIP3 H +ATOM 63014 H2 TIP3 12916 -6.151 -30.761 -31.813 1.00 0.00 TIP3 H +ATOM 63015 OH2 TIP3 12917 -16.265 -34.044 -30.627 1.00 0.00 TIP3 O +ATOM 63016 H1 TIP3 12917 -17.136 -34.449 -30.837 1.00 0.00 TIP3 H +ATOM 63017 H2 TIP3 12917 -15.748 -34.280 -31.413 1.00 0.00 TIP3 H +ATOM 63018 OH2 TIP3 12918 -13.594 -39.295 -34.614 1.00 0.00 TIP3 O +ATOM 63019 H1 TIP3 12918 -13.811 -38.342 -34.728 1.00 0.00 TIP3 H +ATOM 63020 H2 TIP3 12918 -14.423 -39.645 -34.950 1.00 0.00 TIP3 H +ATOM 63021 OH2 TIP3 12919 -12.300 -35.132 -30.926 1.00 0.00 TIP3 O +ATOM 63022 H1 TIP3 12919 -12.668 -35.452 -30.066 1.00 0.00 TIP3 H +ATOM 63023 H2 TIP3 12919 -12.982 -35.466 -31.541 1.00 0.00 TIP3 H +ATOM 63024 OH2 TIP3 12920 -9.625 -35.781 -31.807 1.00 0.00 TIP3 O +ATOM 63025 H1 TIP3 12920 -10.567 -35.956 -31.858 1.00 0.00 TIP3 H +ATOM 63026 H2 TIP3 12920 -9.309 -36.530 -31.259 1.00 0.00 TIP3 H +ATOM 63027 OH2 TIP3 12921 -8.089 -37.040 -30.036 1.00 0.00 TIP3 O +ATOM 63028 H1 TIP3 12921 -8.072 -38.025 -30.099 1.00 0.00 TIP3 H +ATOM 63029 H2 TIP3 12921 -8.306 -36.936 -29.095 1.00 0.00 TIP3 H +ATOM 63030 OH2 TIP3 12922 -18.255 -36.017 -30.882 1.00 0.00 TIP3 O +ATOM 63031 H1 TIP3 12922 -18.144 -36.726 -31.559 1.00 0.00 TIP3 H +ATOM 63032 H2 TIP3 12922 -18.531 -36.504 -30.074 1.00 0.00 TIP3 H +ATOM 63033 OH2 TIP3 12923 -13.471 40.211 -31.917 1.00 0.00 TIP3 O +ATOM 63034 H1 TIP3 12923 -12.726 39.607 -31.946 1.00 0.00 TIP3 H +ATOM 63035 H2 TIP3 12923 -13.563 40.425 -32.875 1.00 0.00 TIP3 H +ATOM 63036 OH2 TIP3 12924 -12.926 -38.267 -29.917 1.00 0.00 TIP3 O +ATOM 63037 H1 TIP3 12924 -13.149 -38.935 -30.606 1.00 0.00 TIP3 H +ATOM 63038 H2 TIP3 12924 -13.607 -37.621 -30.012 1.00 0.00 TIP3 H +ATOM 63039 OH2 TIP3 12925 -13.646 -21.114 -46.387 1.00 0.00 TIP3 O +ATOM 63040 H1 TIP3 12925 -12.721 -21.396 -46.508 1.00 0.00 TIP3 H +ATOM 63041 H2 TIP3 12925 -13.773 -20.976 -47.340 1.00 0.00 TIP3 H +ATOM 63042 OH2 TIP3 12926 -20.050 -26.896 -47.170 1.00 0.00 TIP3 O +ATOM 63043 H1 TIP3 12926 -19.083 -26.775 -47.020 1.00 0.00 TIP3 H +ATOM 63044 H2 TIP3 12926 -20.014 -27.493 -47.954 1.00 0.00 TIP3 H +ATOM 63045 OH2 TIP3 12927 -21.243 -21.523 -42.218 1.00 0.00 TIP3 O +ATOM 63046 H1 TIP3 12927 -21.948 -22.015 -42.695 1.00 0.00 TIP3 H +ATOM 63047 H2 TIP3 12927 -20.969 -22.163 -41.538 1.00 0.00 TIP3 H +ATOM 63048 OH2 TIP3 12928 -20.398 -23.350 -40.338 1.00 0.00 TIP3 O +ATOM 63049 H1 TIP3 12928 -20.820 -24.194 -40.134 1.00 0.00 TIP3 H +ATOM 63050 H2 TIP3 12928 -20.171 -22.994 -39.460 1.00 0.00 TIP3 H +ATOM 63051 OH2 TIP3 12929 -2.938 -22.580 -37.404 1.00 0.00 TIP3 O +ATOM 63052 H1 TIP3 12929 -2.873 -22.413 -36.453 1.00 0.00 TIP3 H +ATOM 63053 H2 TIP3 12929 -2.229 -22.018 -37.752 1.00 0.00 TIP3 H +ATOM 63054 OH2 TIP3 12930 -3.363 -22.950 -34.417 1.00 0.00 TIP3 O +ATOM 63055 H1 TIP3 12930 -3.768 -23.720 -34.857 1.00 0.00 TIP3 H +ATOM 63056 H2 TIP3 12930 -2.793 -23.432 -33.799 1.00 0.00 TIP3 H +ATOM 63057 OH2 TIP3 12931 -4.855 -27.253 -29.792 1.00 0.00 TIP3 O +ATOM 63058 H1 TIP3 12931 -5.777 -27.260 -29.475 1.00 0.00 TIP3 H +ATOM 63059 H2 TIP3 12931 -4.486 -26.421 -29.435 1.00 0.00 TIP3 H +ATOM 63060 OH2 TIP3 12932 -3.574 -28.847 -44.370 1.00 0.00 TIP3 O +ATOM 63061 H1 TIP3 12932 -2.656 -28.530 -44.268 1.00 0.00 TIP3 H +ATOM 63062 H2 TIP3 12932 -3.561 -29.604 -43.747 1.00 0.00 TIP3 H +ATOM 63063 OH2 TIP3 12933 -3.290 -30.680 -42.418 1.00 0.00 TIP3 O +ATOM 63064 H1 TIP3 12933 -3.940 -31.357 -42.121 1.00 0.00 TIP3 H +ATOM 63065 H2 TIP3 12933 -2.578 -30.767 -41.757 1.00 0.00 TIP3 H +ATOM 63066 OH2 TIP3 12934 -3.198 -28.132 -37.313 1.00 0.00 TIP3 O +ATOM 63067 H1 TIP3 12934 -2.448 -28.594 -37.755 1.00 0.00 TIP3 H +ATOM 63068 H2 TIP3 12934 -2.962 -27.180 -37.430 1.00 0.00 TIP3 H +ATOM 63069 OH2 TIP3 12935 -4.862 -25.256 -35.232 1.00 0.00 TIP3 O +ATOM 63070 H1 TIP3 12935 -5.511 -24.861 -34.623 1.00 0.00 TIP3 H +ATOM 63071 H2 TIP3 12935 -5.450 -25.586 -35.936 1.00 0.00 TIP3 H +ATOM 63072 OH2 TIP3 12936 -2.902 -31.022 -46.117 1.00 0.00 TIP3 O +ATOM 63073 H1 TIP3 12936 -3.467 -30.672 -46.831 1.00 0.00 TIP3 H +ATOM 63074 H2 TIP3 12936 -2.972 -30.313 -45.458 1.00 0.00 TIP3 H +ATOM 63075 OH2 TIP3 12937 -4.676 -33.756 -47.680 1.00 0.00 TIP3 O +ATOM 63076 H1 TIP3 12937 -4.334 -33.095 -48.293 1.00 0.00 TIP3 H +ATOM 63077 H2 TIP3 12937 -4.606 -34.611 -48.135 1.00 0.00 TIP3 H +ATOM 63078 OH2 TIP3 12938 -5.372 -32.348 -41.891 1.00 0.00 TIP3 O +ATOM 63079 H1 TIP3 12938 -5.489 -33.304 -41.993 1.00 0.00 TIP3 H +ATOM 63080 H2 TIP3 12938 -5.705 -32.208 -40.986 1.00 0.00 TIP3 H +ATOM 63081 OH2 TIP3 12939 -20.345 -30.199 -37.832 1.00 0.00 TIP3 O +ATOM 63082 H1 TIP3 12939 -20.211 -30.338 -38.795 1.00 0.00 TIP3 H +ATOM 63083 H2 TIP3 12939 -19.469 -30.488 -37.500 1.00 0.00 TIP3 H +ATOM 63084 OH2 TIP3 12940 -4.509 -30.397 -32.174 1.00 0.00 TIP3 O +ATOM 63085 H1 TIP3 12940 -3.900 -31.163 -32.101 1.00 0.00 TIP3 H +ATOM 63086 H2 TIP3 12940 -3.889 -29.636 -32.225 1.00 0.00 TIP3 H +ATOM 63087 OH2 TIP3 12941 -3.006 -32.545 -31.629 1.00 0.00 TIP3 O +ATOM 63088 H1 TIP3 12941 -3.896 -32.939 -31.717 1.00 0.00 TIP3 H +ATOM 63089 H2 TIP3 12941 -2.415 -33.322 -31.636 1.00 0.00 TIP3 H +ATOM 63090 OH2 TIP3 12942 -5.280 -36.316 -48.487 1.00 0.00 TIP3 O +ATOM 63091 H1 TIP3 12942 -4.639 -36.717 -47.855 1.00 0.00 TIP3 H +ATOM 63092 H2 TIP3 12942 -6.090 -36.790 -48.235 1.00 0.00 TIP3 H +ATOM 63093 OH2 TIP3 12943 -5.747 -34.737 -43.541 1.00 0.00 TIP3 O +ATOM 63094 H1 TIP3 12943 -5.441 -35.654 -43.349 1.00 0.00 TIP3 H +ATOM 63095 H2 TIP3 12943 -4.898 -34.346 -43.814 1.00 0.00 TIP3 H +ATOM 63096 OH2 TIP3 12944 -5.070 -34.217 -37.999 1.00 0.00 TIP3 O +ATOM 63097 H1 TIP3 12944 -4.105 -34.016 -38.028 1.00 0.00 TIP3 H +ATOM 63098 H2 TIP3 12944 -5.228 -34.152 -37.046 1.00 0.00 TIP3 H +ATOM 63099 OH2 TIP3 12945 -5.005 -33.466 -35.208 1.00 0.00 TIP3 O +ATOM 63100 H1 TIP3 12945 -5.910 -33.175 -34.946 1.00 0.00 TIP3 H +ATOM 63101 H2 TIP3 12945 -4.558 -32.623 -35.448 1.00 0.00 TIP3 H +ATOM 63102 OH2 TIP3 12946 -20.713 -34.988 -31.638 1.00 0.00 TIP3 O +ATOM 63103 H1 TIP3 12946 -19.791 -35.284 -31.504 1.00 0.00 TIP3 H +ATOM 63104 H2 TIP3 12946 -21.217 -35.807 -31.460 1.00 0.00 TIP3 H +ATOM 63105 OH2 TIP3 12947 -2.604 -39.478 -29.868 1.00 0.00 TIP3 O +ATOM 63106 H1 TIP3 12947 -2.300 -40.150 -30.495 1.00 0.00 TIP3 H +ATOM 63107 H2 TIP3 12947 -2.517 -38.661 -30.396 1.00 0.00 TIP3 H +ATOM 63108 OH2 TIP3 12948 -5.055 -37.459 -43.442 1.00 0.00 TIP3 O +ATOM 63109 H1 TIP3 12948 -4.775 -37.885 -42.595 1.00 0.00 TIP3 H +ATOM 63110 H2 TIP3 12948 -5.601 -38.149 -43.876 1.00 0.00 TIP3 H +ATOM 63111 OH2 TIP3 12949 -19.302 -36.591 -38.946 1.00 0.00 TIP3 O +ATOM 63112 H1 TIP3 12949 -19.191 -37.469 -38.536 1.00 0.00 TIP3 H +ATOM 63113 H2 TIP3 12949 -18.862 -35.969 -38.367 1.00 0.00 TIP3 H +ATOM 63114 OH2 TIP3 12950 -21.261 -33.649 -37.813 1.00 0.00 TIP3 O +ATOM 63115 H1 TIP3 12950 -20.709 -33.954 -38.561 1.00 0.00 TIP3 H +ATOM 63116 H2 TIP3 12950 -20.738 -32.882 -37.553 1.00 0.00 TIP3 H +ATOM 63117 OH2 TIP3 12951 -3.272 -37.498 -31.522 1.00 0.00 TIP3 O +ATOM 63118 H1 TIP3 12951 -4.089 -36.956 -31.577 1.00 0.00 TIP3 H +ATOM 63119 H2 TIP3 12951 -3.199 -37.754 -32.454 1.00 0.00 TIP3 H +ATOM 63120 OH2 TIP3 12952 -3.230 -37.401 -46.855 1.00 0.00 TIP3 O +ATOM 63121 H1 TIP3 12952 -2.815 -38.126 -47.381 1.00 0.00 TIP3 H +ATOM 63122 H2 TIP3 12952 -2.502 -36.762 -46.767 1.00 0.00 TIP3 H +ATOM 63123 OH2 TIP3 12953 -20.914 -37.359 -43.659 1.00 0.00 TIP3 O +ATOM 63124 H1 TIP3 12953 -21.848 -37.230 -43.883 1.00 0.00 TIP3 H +ATOM 63125 H2 TIP3 12953 -20.460 -36.938 -44.413 1.00 0.00 TIP3 H +ATOM 63126 OH2 TIP3 12954 -6.174 -22.440 -41.800 1.00 0.00 TIP3 O +ATOM 63127 H1 TIP3 12954 -5.483 -22.724 -42.423 1.00 0.00 TIP3 H +ATOM 63128 H2 TIP3 12954 -5.660 -22.003 -41.107 1.00 0.00 TIP3 H +ATOM 63129 OH2 TIP3 12955 -20.748 -38.407 -35.602 1.00 0.00 TIP3 O +ATOM 63130 H1 TIP3 12955 -21.280 -38.676 -34.859 1.00 0.00 TIP3 H +ATOM 63131 H2 TIP3 12955 -21.379 -37.954 -36.198 1.00 0.00 TIP3 H +ATOM 63132 OH2 TIP3 12956 -18.688 -25.591 -31.351 1.00 0.00 TIP3 O +ATOM 63133 H1 TIP3 12956 -19.542 -25.326 -31.728 1.00 0.00 TIP3 H +ATOM 63134 H2 TIP3 12956 -18.915 -25.668 -30.416 1.00 0.00 TIP3 H +ATOM 63135 OH2 TIP3 12957 -15.673 -24.305 -34.900 1.00 0.00 TIP3 O +ATOM 63136 H1 TIP3 12957 -15.885 -23.384 -35.183 1.00 0.00 TIP3 H +ATOM 63137 H2 TIP3 12957 -14.736 -24.319 -35.229 1.00 0.00 TIP3 H +ATOM 63138 OH2 TIP3 12958 -11.510 -23.116 -32.121 1.00 0.00 TIP3 O +ATOM 63139 H1 TIP3 12958 -11.384 -23.483 -31.220 1.00 0.00 TIP3 H +ATOM 63140 H2 TIP3 12958 -10.599 -22.828 -32.351 1.00 0.00 TIP3 H +ATOM 63141 OH2 TIP3 12959 -9.209 -21.857 -32.789 1.00 0.00 TIP3 O +ATOM 63142 H1 TIP3 12959 -8.470 -22.420 -33.040 1.00 0.00 TIP3 H +ATOM 63143 H2 TIP3 12959 -8.856 -21.401 -32.004 1.00 0.00 TIP3 H +ATOM 63144 OH2 TIP3 12960 -4.449 -38.850 -33.678 1.00 0.00 TIP3 O +ATOM 63145 H1 TIP3 12960 -5.237 -38.580 -34.193 1.00 0.00 TIP3 H +ATOM 63146 H2 TIP3 12960 -4.360 -39.795 -33.928 1.00 0.00 TIP3 H +ATOM 63147 OH2 TIP3 12961 -18.424 -21.371 -35.041 1.00 0.00 TIP3 O +ATOM 63148 H1 TIP3 12961 -19.105 -20.785 -35.421 1.00 0.00 TIP3 H +ATOM 63149 H2 TIP3 12961 -18.678 -21.430 -34.112 1.00 0.00 TIP3 H +ATOM 63150 OH2 TIP3 12962 -15.956 -21.782 -36.010 1.00 0.00 TIP3 O +ATOM 63151 H1 TIP3 12962 -16.810 -21.514 -35.587 1.00 0.00 TIP3 H +ATOM 63152 H2 TIP3 12962 -15.930 -21.136 -36.742 1.00 0.00 TIP3 H +ATOM 63153 OH2 TIP3 12963 -11.262 -21.855 -36.742 1.00 0.00 TIP3 O +ATOM 63154 H1 TIP3 12963 -11.631 -21.276 -37.426 1.00 0.00 TIP3 H +ATOM 63155 H2 TIP3 12963 -11.087 -21.213 -36.017 1.00 0.00 TIP3 H +ATOM 63156 OH2 TIP3 12964 -8.974 -23.079 -35.711 1.00 0.00 TIP3 O +ATOM 63157 H1 TIP3 12964 -9.783 -22.738 -36.124 1.00 0.00 TIP3 H +ATOM 63158 H2 TIP3 12964 -8.418 -22.284 -35.784 1.00 0.00 TIP3 H +ATOM 63159 OH2 TIP3 12965 -6.377 -21.499 -35.566 1.00 0.00 TIP3 O +ATOM 63160 H1 TIP3 12965 -6.354 -20.531 -35.768 1.00 0.00 TIP3 H +ATOM 63161 H2 TIP3 12965 -6.149 -21.865 -36.442 1.00 0.00 TIP3 H +ATOM 63162 OH2 TIP3 12966 -18.910 -22.662 -38.101 1.00 0.00 TIP3 O +ATOM 63163 H1 TIP3 12966 -19.015 -23.125 -37.248 1.00 0.00 TIP3 H +ATOM 63164 H2 TIP3 12966 -18.084 -23.031 -38.484 1.00 0.00 TIP3 H +ATOM 63165 OH2 TIP3 12967 -16.869 -23.943 -39.359 1.00 0.00 TIP3 O +ATOM 63166 H1 TIP3 12967 -16.954 -24.901 -39.238 1.00 0.00 TIP3 H +ATOM 63167 H2 TIP3 12967 -15.961 -23.775 -39.023 1.00 0.00 TIP3 H +ATOM 63168 OH2 TIP3 12968 -14.291 -23.503 -38.517 1.00 0.00 TIP3 O +ATOM 63169 H1 TIP3 12968 -14.055 -24.406 -38.786 1.00 0.00 TIP3 H +ATOM 63170 H2 TIP3 12968 -14.122 -23.505 -37.567 1.00 0.00 TIP3 H +ATOM 63171 OH2 TIP3 12969 -10.827 -37.752 -39.447 1.00 0.00 TIP3 O +ATOM 63172 H1 TIP3 12969 -11.426 -38.432 -39.088 1.00 0.00 TIP3 H +ATOM 63173 H2 TIP3 12969 -10.176 -38.304 -39.899 1.00 0.00 TIP3 H +ATOM 63174 OH2 TIP3 12970 -5.635 -39.134 -39.070 1.00 0.00 TIP3 O +ATOM 63175 H1 TIP3 12970 -5.025 -39.040 -39.845 1.00 0.00 TIP3 H +ATOM 63176 H2 TIP3 12970 -6.499 -39.344 -39.487 1.00 0.00 TIP3 H +ATOM 63177 OH2 TIP3 12971 -4.008 -38.537 -41.114 1.00 0.00 TIP3 O +ATOM 63178 H1 TIP3 12971 -3.331 -39.135 -41.469 1.00 0.00 TIP3 H +ATOM 63179 H2 TIP3 12971 -3.474 -37.719 -40.964 1.00 0.00 TIP3 H +ATOM 63180 OH2 TIP3 12972 -18.470 -39.288 -41.520 1.00 0.00 TIP3 O +ATOM 63181 H1 TIP3 12972 -19.234 -39.376 -42.106 1.00 0.00 TIP3 H +ATOM 63182 H2 TIP3 12972 -18.015 -40.134 -41.602 1.00 0.00 TIP3 H +ATOM 63183 OH2 TIP3 12973 -19.265 -38.527 -45.560 1.00 0.00 TIP3 O +ATOM 63184 H1 TIP3 12973 -19.155 -38.524 -46.529 1.00 0.00 TIP3 H +ATOM 63185 H2 TIP3 12973 -20.203 -38.654 -45.420 1.00 0.00 TIP3 H +ATOM 63186 OH2 TIP3 12974 -14.044 -38.969 -41.720 1.00 0.00 TIP3 O +ATOM 63187 H1 TIP3 12974 -13.114 -38.843 -41.964 1.00 0.00 TIP3 H +ATOM 63188 H2 TIP3 12974 -13.931 -39.479 -40.924 1.00 0.00 TIP3 H +ATOM 63189 OH2 TIP3 12975 -8.289 -39.173 -40.032 1.00 0.00 TIP3 O +ATOM 63190 H1 TIP3 12975 -8.369 -39.050 -40.989 1.00 0.00 TIP3 H +ATOM 63191 H2 TIP3 12975 -8.526 -40.107 -39.925 1.00 0.00 TIP3 H +ATOM 63192 OH2 TIP3 12976 -6.946 -39.198 -44.362 1.00 0.00 TIP3 O +ATOM 63193 H1 TIP3 12976 -7.720 -38.649 -44.583 1.00 0.00 TIP3 H +ATOM 63194 H2 TIP3 12976 -7.303 -40.092 -44.320 1.00 0.00 TIP3 H +ATOM 63195 OH2 TIP3 12977 -19.769 -23.513 -44.779 1.00 0.00 TIP3 O +ATOM 63196 H1 TIP3 12977 -20.404 -23.543 -45.523 1.00 0.00 TIP3 H +ATOM 63197 H2 TIP3 12977 -19.715 -22.551 -44.673 1.00 0.00 TIP3 H +ATOM 63198 OH2 TIP3 12978 -17.898 -37.460 -47.533 1.00 0.00 TIP3 O +ATOM 63199 H1 TIP3 12978 -17.251 -38.088 -47.885 1.00 0.00 TIP3 H +ATOM 63200 H2 TIP3 12978 -17.405 -37.229 -46.723 1.00 0.00 TIP3 H +ATOM 63201 OH2 TIP3 12979 -12.714 -37.257 -44.925 1.00 0.00 TIP3 O +ATOM 63202 H1 TIP3 12979 -12.542 -37.845 -44.176 1.00 0.00 TIP3 H +ATOM 63203 H2 TIP3 12979 -12.715 -36.398 -44.464 1.00 0.00 TIP3 H +ATOM 63204 OH2 TIP3 12980 -10.790 -22.185 -46.323 1.00 0.00 TIP3 O +ATOM 63205 H1 TIP3 12980 -9.896 -22.001 -46.649 1.00 0.00 TIP3 H +ATOM 63206 H2 TIP3 12980 -11.168 -22.610 -47.129 1.00 0.00 TIP3 H +ATOM 63207 OH2 TIP3 12981 -4.191 -22.719 -43.733 1.00 0.00 TIP3 O +ATOM 63208 H1 TIP3 12981 -4.382 -23.501 -44.301 1.00 0.00 TIP3 H +ATOM 63209 H2 TIP3 12981 -4.283 -21.975 -44.370 1.00 0.00 TIP3 H +ATOM 63210 OH2 TIP3 12982 -18.783 -38.592 -31.739 1.00 0.00 TIP3 O +ATOM 63211 H1 TIP3 12982 -18.945 -39.543 -31.615 1.00 0.00 TIP3 H +ATOM 63212 H2 TIP3 12982 -17.827 -38.638 -31.988 1.00 0.00 TIP3 H +ATOM 63213 OH2 TIP3 12983 -16.344 -39.342 -30.153 1.00 0.00 TIP3 O +ATOM 63214 H1 TIP3 12983 -15.749 -39.523 -30.913 1.00 0.00 TIP3 H +ATOM 63215 H2 TIP3 12983 -17.045 -40.017 -30.317 1.00 0.00 TIP3 H +ATOM 63216 OH2 TIP3 12984 -18.008 -22.507 -47.902 1.00 0.00 TIP3 O +ATOM 63217 H1 TIP3 12984 -18.227 -22.256 -46.994 1.00 0.00 TIP3 H +ATOM 63218 H2 TIP3 12984 -17.207 -23.063 -47.771 1.00 0.00 TIP3 H +ATOM 63219 OH2 TIP3 12985 -7.995 40.619 -30.208 1.00 0.00 TIP3 O +ATOM 63220 H1 TIP3 12985 -8.181 39.873 -29.607 1.00 0.00 TIP3 H +ATOM 63221 H2 TIP3 12985 -7.303 40.217 -30.734 1.00 0.00 TIP3 H +ATOM 63222 OH2 TIP3 12986 -5.056 -23.966 -31.578 1.00 0.00 TIP3 O +ATOM 63223 H1 TIP3 12986 -5.742 -24.078 -32.273 1.00 0.00 TIP3 H +ATOM 63224 H2 TIP3 12986 -5.068 -22.998 -31.489 1.00 0.00 TIP3 H +ATOM 63225 OH2 TIP3 12987 9.803 -29.866 -41.857 1.00 0.00 TIP3 O +ATOM 63226 H1 TIP3 12987 9.500 -28.934 -41.783 1.00 0.00 TIP3 H +ATOM 63227 H2 TIP3 12987 8.950 -30.332 -42.044 1.00 0.00 TIP3 H +ATOM 63228 OH2 TIP3 12988 8.409 -30.829 -38.271 1.00 0.00 TIP3 O +ATOM 63229 H1 TIP3 12988 8.330 -31.455 -37.539 1.00 0.00 TIP3 H +ATOM 63230 H2 TIP3 12988 7.993 -31.318 -39.016 1.00 0.00 TIP3 H +ATOM 63231 OH2 TIP3 12989 0.684 -31.129 -36.640 1.00 0.00 TIP3 O +ATOM 63232 H1 TIP3 12989 0.780 -31.841 -35.978 1.00 0.00 TIP3 H +ATOM 63233 H2 TIP3 12989 1.455 -30.571 -36.452 1.00 0.00 TIP3 H +ATOM 63234 OH2 TIP3 12990 12.016 -27.869 -39.880 1.00 0.00 TIP3 O +ATOM 63235 H1 TIP3 12990 11.596 -28.600 -39.416 1.00 0.00 TIP3 H +ATOM 63236 H2 TIP3 12990 12.072 -27.180 -39.190 1.00 0.00 TIP3 H +ATOM 63237 OH2 TIP3 12991 1.637 -26.653 -38.231 1.00 0.00 TIP3 O +ATOM 63238 H1 TIP3 12991 1.355 -27.553 -38.473 1.00 0.00 TIP3 H +ATOM 63239 H2 TIP3 12991 2.597 -26.800 -38.160 1.00 0.00 TIP3 H +ATOM 63240 OH2 TIP3 12992 -1.890 -33.203 -42.447 1.00 0.00 TIP3 O +ATOM 63241 H1 TIP3 12992 -2.025 -32.293 -42.760 1.00 0.00 TIP3 H +ATOM 63242 H2 TIP3 12992 -2.150 -33.679 -43.253 1.00 0.00 TIP3 H +ATOM 63243 OH2 TIP3 12993 -0.978 -30.879 -40.432 1.00 0.00 TIP3 O +ATOM 63244 H1 TIP3 12993 -0.699 -31.753 -40.089 1.00 0.00 TIP3 H +ATOM 63245 H2 TIP3 12993 -0.367 -30.780 -41.182 1.00 0.00 TIP3 H +ATOM 63246 OH2 TIP3 12994 9.162 -22.684 -39.680 1.00 0.00 TIP3 O +ATOM 63247 H1 TIP3 12994 9.819 -23.361 -39.981 1.00 0.00 TIP3 H +ATOM 63248 H2 TIP3 12994 8.925 -23.067 -38.833 1.00 0.00 TIP3 H +ATOM 63249 OH2 TIP3 12995 6.743 -28.446 -37.635 1.00 0.00 TIP3 O +ATOM 63250 H1 TIP3 12995 7.056 -29.007 -38.369 1.00 0.00 TIP3 H +ATOM 63251 H2 TIP3 12995 7.610 -28.254 -37.231 1.00 0.00 TIP3 H +ATOM 63252 OH2 TIP3 12996 15.280 -36.823 -36.989 1.00 0.00 TIP3 O +ATOM 63253 H1 TIP3 12996 15.497 -36.171 -36.278 1.00 0.00 TIP3 H +ATOM 63254 H2 TIP3 12996 15.853 -36.431 -37.681 1.00 0.00 TIP3 H +ATOM 63255 OH2 TIP3 12997 9.894 -33.922 -37.379 1.00 0.00 TIP3 O +ATOM 63256 H1 TIP3 12997 10.093 -34.868 -37.415 1.00 0.00 TIP3 H +ATOM 63257 H2 TIP3 12997 9.792 -33.765 -38.340 1.00 0.00 TIP3 H +ATOM 63258 OH2 TIP3 12998 3.011 -35.838 -40.203 1.00 0.00 TIP3 O +ATOM 63259 H1 TIP3 12998 3.164 -35.029 -40.740 1.00 0.00 TIP3 H +ATOM 63260 H2 TIP3 12998 2.677 -36.431 -40.910 1.00 0.00 TIP3 H +ATOM 63261 OH2 TIP3 12999 10.800 -35.859 -41.880 1.00 0.00 TIP3 O +ATOM 63262 H1 TIP3 12999 11.397 -36.074 -41.129 1.00 0.00 TIP3 H +ATOM 63263 H2 TIP3 12999 11.327 -35.185 -42.327 1.00 0.00 TIP3 H +ATOM 63264 OH2 TIP3 13000 -0.368 -33.427 -39.449 1.00 0.00 TIP3 O +ATOM 63265 H1 TIP3 13000 0.305 -33.962 -38.992 1.00 0.00 TIP3 H +ATOM 63266 H2 TIP3 13000 -0.212 -33.724 -40.371 1.00 0.00 TIP3 H +ATOM 63267 OH2 TIP3 13001 4.683 -31.910 -40.029 1.00 0.00 TIP3 O +ATOM 63268 H1 TIP3 13001 5.523 -32.382 -39.840 1.00 0.00 TIP3 H +ATOM 63269 H2 TIP3 13001 4.302 -32.547 -40.665 1.00 0.00 TIP3 H +ATOM 63270 OH2 TIP3 13002 15.759 -35.363 -34.729 1.00 0.00 TIP3 O +ATOM 63271 H1 TIP3 13002 15.192 -34.574 -34.856 1.00 0.00 TIP3 H +ATOM 63272 H2 TIP3 13002 15.834 -35.364 -33.761 1.00 0.00 TIP3 H +ATOM 63273 OH2 TIP3 13003 1.997 -36.880 -36.151 1.00 0.00 TIP3 O +ATOM 63274 H1 TIP3 13003 1.635 -36.393 -36.921 1.00 0.00 TIP3 H +ATOM 63275 H2 TIP3 13003 1.302 -36.700 -35.474 1.00 0.00 TIP3 H +ATOM 63276 OH2 TIP3 13004 9.215 -27.431 -42.631 1.00 0.00 TIP3 O +ATOM 63277 H1 TIP3 13004 8.968 -27.759 -43.510 1.00 0.00 TIP3 H +ATOM 63278 H2 TIP3 13004 8.874 -26.516 -42.595 1.00 0.00 TIP3 H +ATOM 63279 OH2 TIP3 13005 4.469 -29.260 -35.938 1.00 0.00 TIP3 O +ATOM 63280 H1 TIP3 13005 3.754 -28.591 -35.819 1.00 0.00 TIP3 H +ATOM 63281 H2 TIP3 13005 5.170 -28.707 -36.336 1.00 0.00 TIP3 H +ATOM 63282 OH2 TIP3 13006 12.490 -36.322 -39.787 1.00 0.00 TIP3 O +ATOM 63283 H1 TIP3 13006 12.374 -37.186 -39.372 1.00 0.00 TIP3 H +ATOM 63284 H2 TIP3 13006 13.245 -35.978 -39.279 1.00 0.00 TIP3 H +ATOM 63285 OH2 TIP3 13007 1.534 -35.089 -38.154 1.00 0.00 TIP3 O +ATOM 63286 H1 TIP3 13007 2.171 -34.418 -37.829 1.00 0.00 TIP3 H +ATOM 63287 H2 TIP3 13007 2.037 -35.512 -38.901 1.00 0.00 TIP3 H +ATOM 63288 OH2 TIP3 13008 2.923 -27.317 -35.112 1.00 0.00 TIP3 O +ATOM 63289 H1 TIP3 13008 2.872 -26.396 -35.455 1.00 0.00 TIP3 H +ATOM 63290 H2 TIP3 13008 2.009 -27.364 -34.719 1.00 0.00 TIP3 H +ATOM 63291 OH2 TIP3 13009 -1.027 -27.690 -44.313 1.00 0.00 TIP3 O +ATOM 63292 H1 TIP3 13009 -1.239 -27.332 -45.192 1.00 0.00 TIP3 H +ATOM 63293 H2 TIP3 13009 -0.937 -26.886 -43.765 1.00 0.00 TIP3 H +ATOM 63294 OH2 TIP3 13010 12.573 -26.019 -37.582 1.00 0.00 TIP3 O +ATOM 63295 H1 TIP3 13010 11.611 -25.884 -37.450 1.00 0.00 TIP3 H +ATOM 63296 H2 TIP3 13010 12.851 -25.106 -37.794 1.00 0.00 TIP3 H +ATOM 63297 OH2 TIP3 13011 12.868 -37.762 -36.072 1.00 0.00 TIP3 O +ATOM 63298 H1 TIP3 13011 12.220 -37.084 -36.319 1.00 0.00 TIP3 H +ATOM 63299 H2 TIP3 13011 13.626 -37.446 -36.624 1.00 0.00 TIP3 H +ATOM 63300 OH2 TIP3 13012 5.912 -39.588 -38.706 1.00 0.00 TIP3 O +ATOM 63301 H1 TIP3 13012 5.768 -40.524 -38.583 1.00 0.00 TIP3 H +ATOM 63302 H2 TIP3 13012 5.039 -39.243 -38.434 1.00 0.00 TIP3 H +ATOM 63303 OH2 TIP3 13013 10.856 -24.191 -40.969 1.00 0.00 TIP3 O +ATOM 63304 H1 TIP3 13013 11.240 -24.944 -41.460 1.00 0.00 TIP3 H +ATOM 63305 H2 TIP3 13013 11.368 -23.438 -41.332 1.00 0.00 TIP3 H +ATOM 63306 OH2 TIP3 13014 12.077 -26.310 -42.442 1.00 0.00 TIP3 O +ATOM 63307 H1 TIP3 13014 11.746 -27.006 -43.034 1.00 0.00 TIP3 H +ATOM 63308 H2 TIP3 13014 12.094 -26.801 -41.598 1.00 0.00 TIP3 H +ATOM 63309 OH2 TIP3 13015 13.625 -27.690 -33.945 1.00 0.00 TIP3 O +ATOM 63310 H1 TIP3 13015 13.806 -28.363 -34.636 1.00 0.00 TIP3 H +ATOM 63311 H2 TIP3 13015 13.872 -26.869 -34.417 1.00 0.00 TIP3 H +ATOM 63312 OH2 TIP3 13016 8.171 -30.838 -44.271 1.00 0.00 TIP3 O +ATOM 63313 H1 TIP3 13016 7.529 -30.182 -44.569 1.00 0.00 TIP3 H +ATOM 63314 H2 TIP3 13016 8.929 -30.701 -44.853 1.00 0.00 TIP3 H +ATOM 63315 OH2 TIP3 13017 8.239 -32.252 -47.238 1.00 0.00 TIP3 O +ATOM 63316 H1 TIP3 13017 8.884 -32.231 -46.502 1.00 0.00 TIP3 H +ATOM 63317 H2 TIP3 13017 8.639 -32.959 -47.760 1.00 0.00 TIP3 H +ATOM 63318 OH2 TIP3 13018 15.576 -31.372 -35.948 1.00 0.00 TIP3 O +ATOM 63319 H1 TIP3 13018 14.926 -30.643 -35.914 1.00 0.00 TIP3 H +ATOM 63320 H2 TIP3 13018 16.100 -31.124 -36.733 1.00 0.00 TIP3 H +ATOM 63321 OH2 TIP3 13019 11.728 -30.692 -43.313 1.00 0.00 TIP3 O +ATOM 63322 H1 TIP3 13019 10.963 -30.374 -42.752 1.00 0.00 TIP3 H +ATOM 63323 H2 TIP3 13019 12.154 -31.309 -42.698 1.00 0.00 TIP3 H +ATOM 63324 OH2 TIP3 13020 11.544 -32.477 -34.076 1.00 0.00 TIP3 O +ATOM 63325 H1 TIP3 13020 11.570 -31.623 -33.619 1.00 0.00 TIP3 H +ATOM 63326 H2 TIP3 13020 10.947 -32.210 -34.807 1.00 0.00 TIP3 H +ATOM 63327 OH2 TIP3 13021 3.204 -29.951 -41.335 1.00 0.00 TIP3 O +ATOM 63328 H1 TIP3 13021 2.951 -30.360 -42.198 1.00 0.00 TIP3 H +ATOM 63329 H2 TIP3 13021 3.822 -30.634 -40.994 1.00 0.00 TIP3 H +ATOM 63330 OH2 TIP3 13022 4.517 -26.587 -38.659 1.00 0.00 TIP3 O +ATOM 63331 H1 TIP3 13022 4.535 -27.049 -39.506 1.00 0.00 TIP3 H +ATOM 63332 H2 TIP3 13022 5.341 -26.889 -38.243 1.00 0.00 TIP3 H +ATOM 63333 OH2 TIP3 13023 3.542 -31.206 -37.611 1.00 0.00 TIP3 O +ATOM 63334 H1 TIP3 13023 4.040 -31.185 -38.472 1.00 0.00 TIP3 H +ATOM 63335 H2 TIP3 13023 3.974 -30.492 -37.107 1.00 0.00 TIP3 H +ATOM 63336 OH2 TIP3 13024 10.012 -25.616 -36.966 1.00 0.00 TIP3 O +ATOM 63337 H1 TIP3 13024 9.721 -24.974 -36.307 1.00 0.00 TIP3 H +ATOM 63338 H2 TIP3 13024 9.729 -26.469 -36.559 1.00 0.00 TIP3 H +ATOM 63339 OH2 TIP3 13025 4.433 -26.942 -32.951 1.00 0.00 TIP3 O +ATOM 63340 H1 TIP3 13025 4.126 -26.127 -32.476 1.00 0.00 TIP3 H +ATOM 63341 H2 TIP3 13025 3.842 -26.864 -33.745 1.00 0.00 TIP3 H +ATOM 63342 OH2 TIP3 13026 10.571 -31.439 -45.643 1.00 0.00 TIP3 O +ATOM 63343 H1 TIP3 13026 11.049 -31.224 -44.807 1.00 0.00 TIP3 H +ATOM 63344 H2 TIP3 13026 11.016 -30.903 -46.337 1.00 0.00 TIP3 H +ATOM 63345 OH2 TIP3 13027 1.523 -30.527 -33.865 1.00 0.00 TIP3 O +ATOM 63346 H1 TIP3 13027 1.429 -29.939 -33.085 1.00 0.00 TIP3 H +ATOM 63347 H2 TIP3 13027 0.570 -30.563 -34.071 1.00 0.00 TIP3 H +ATOM 63348 OH2 TIP3 13028 8.211 -24.692 -42.091 1.00 0.00 TIP3 O +ATOM 63349 H1 TIP3 13028 8.667 -24.352 -41.309 1.00 0.00 TIP3 H +ATOM 63350 H2 TIP3 13028 7.668 -23.944 -42.375 1.00 0.00 TIP3 H +ATOM 63351 OH2 TIP3 13029 2.791 -24.887 -32.256 1.00 0.00 TIP3 O +ATOM 63352 H1 TIP3 13029 2.695 -24.763 -33.223 1.00 0.00 TIP3 H +ATOM 63353 H2 TIP3 13029 1.866 -24.859 -31.958 1.00 0.00 TIP3 H +ATOM 63354 OH2 TIP3 13030 14.314 -39.574 -45.639 1.00 0.00 TIP3 O +ATOM 63355 H1 TIP3 13030 13.372 -39.573 -45.393 1.00 0.00 TIP3 H +ATOM 63356 H2 TIP3 13030 14.407 -38.774 -46.176 1.00 0.00 TIP3 H +ATOM 63357 OH2 TIP3 13031 2.224 -30.977 -43.748 1.00 0.00 TIP3 O +ATOM 63358 H1 TIP3 13031 1.890 -30.194 -44.233 1.00 0.00 TIP3 H +ATOM 63359 H2 TIP3 13031 1.523 -31.623 -43.998 1.00 0.00 TIP3 H +ATOM 63360 OH2 TIP3 13032 15.328 -25.266 -47.331 1.00 0.00 TIP3 O +ATOM 63361 H1 TIP3 13032 15.654 -24.364 -47.210 1.00 0.00 TIP3 H +ATOM 63362 H2 TIP3 13032 16.214 -25.713 -47.336 1.00 0.00 TIP3 H +ATOM 63363 OH2 TIP3 13033 -1.728 -28.487 -34.804 1.00 0.00 TIP3 O +ATOM 63364 H1 TIP3 13033 -2.140 -28.571 -35.677 1.00 0.00 TIP3 H +ATOM 63365 H2 TIP3 13033 -1.599 -29.435 -34.594 1.00 0.00 TIP3 H +ATOM 63366 OH2 TIP3 13034 -1.963 -25.758 -38.053 1.00 0.00 TIP3 O +ATOM 63367 H1 TIP3 13034 -0.999 -25.889 -38.098 1.00 0.00 TIP3 H +ATOM 63368 H2 TIP3 13034 -1.987 -24.935 -37.542 1.00 0.00 TIP3 H +ATOM 63369 OH2 TIP3 13035 16.253 -25.070 -32.448 1.00 0.00 TIP3 O +ATOM 63370 H1 TIP3 13035 16.182 -26.027 -32.347 1.00 0.00 TIP3 H +ATOM 63371 H2 TIP3 13035 15.415 -24.813 -31.987 1.00 0.00 TIP3 H +ATOM 63372 OH2 TIP3 13036 7.232 -25.572 -33.525 1.00 0.00 TIP3 O +ATOM 63373 H1 TIP3 13036 7.334 -24.740 -33.004 1.00 0.00 TIP3 H +ATOM 63374 H2 TIP3 13036 6.369 -25.885 -33.215 1.00 0.00 TIP3 H +ATOM 63375 OH2 TIP3 13037 7.733 -21.760 -43.736 1.00 0.00 TIP3 O +ATOM 63376 H1 TIP3 13037 7.565 -21.832 -44.696 1.00 0.00 TIP3 H +ATOM 63377 H2 TIP3 13037 7.692 -20.798 -43.575 1.00 0.00 TIP3 H +ATOM 63378 OH2 TIP3 13038 1.324 -22.880 -41.905 1.00 0.00 TIP3 O +ATOM 63379 H1 TIP3 13038 1.528 -23.297 -41.032 1.00 0.00 TIP3 H +ATOM 63380 H2 TIP3 13038 0.479 -23.322 -42.094 1.00 0.00 TIP3 H +ATOM 63381 OH2 TIP3 13039 10.879 -22.517 -46.731 1.00 0.00 TIP3 O +ATOM 63382 H1 TIP3 13039 11.109 -23.346 -47.212 1.00 0.00 TIP3 H +ATOM 63383 H2 TIP3 13039 10.667 -22.804 -45.820 1.00 0.00 TIP3 H +ATOM 63384 OH2 TIP3 13040 10.487 -22.660 -43.999 1.00 0.00 TIP3 O +ATOM 63385 H1 TIP3 13040 9.530 -22.505 -43.833 1.00 0.00 TIP3 H +ATOM 63386 H2 TIP3 13040 10.637 -23.367 -43.350 1.00 0.00 TIP3 H +ATOM 63387 OH2 TIP3 13041 13.177 -33.589 -31.780 1.00 0.00 TIP3 O +ATOM 63388 H1 TIP3 13041 12.979 -33.106 -32.599 1.00 0.00 TIP3 H +ATOM 63389 H2 TIP3 13041 13.436 -34.454 -32.145 1.00 0.00 TIP3 H +ATOM 63390 OH2 TIP3 13042 0.646 -27.347 -33.896 1.00 0.00 TIP3 O +ATOM 63391 H1 TIP3 13042 0.744 -27.520 -32.940 1.00 0.00 TIP3 H +ATOM 63392 H2 TIP3 13042 -0.294 -27.511 -34.112 1.00 0.00 TIP3 H +ATOM 63393 OH2 TIP3 13043 3.397 -38.662 -37.874 1.00 0.00 TIP3 O +ATOM 63394 H1 TIP3 13043 2.536 -38.852 -38.310 1.00 0.00 TIP3 H +ATOM 63395 H2 TIP3 13043 3.126 -37.876 -37.385 1.00 0.00 TIP3 H +ATOM 63396 OH2 TIP3 13044 7.827 -39.354 -34.624 1.00 0.00 TIP3 O +ATOM 63397 H1 TIP3 13044 8.164 -39.742 -33.803 1.00 0.00 TIP3 H +ATOM 63398 H2 TIP3 13044 6.845 -39.358 -34.514 1.00 0.00 TIP3 H +ATOM 63399 OH2 TIP3 13045 11.085 -35.317 -33.780 1.00 0.00 TIP3 O +ATOM 63400 H1 TIP3 13045 10.723 -35.363 -32.864 1.00 0.00 TIP3 H +ATOM 63401 H2 TIP3 13045 11.186 -34.349 -33.908 1.00 0.00 TIP3 H +ATOM 63402 OH2 TIP3 13046 12.004 -30.343 -47.703 1.00 0.00 TIP3 O +ATOM 63403 H1 TIP3 13046 11.900 -30.540 -48.666 1.00 0.00 TIP3 H +ATOM 63404 H2 TIP3 13046 12.859 -29.891 -47.733 1.00 0.00 TIP3 H +ATOM 63405 OH2 TIP3 13047 7.488 -36.417 -47.158 1.00 0.00 TIP3 O +ATOM 63406 H1 TIP3 13047 7.349 -36.699 -46.241 1.00 0.00 TIP3 H +ATOM 63407 H2 TIP3 13047 7.280 -37.265 -47.606 1.00 0.00 TIP3 H +ATOM 63408 OH2 TIP3 13048 3.400 -33.695 -36.637 1.00 0.00 TIP3 O +ATOM 63409 H1 TIP3 13048 2.613 -33.735 -36.067 1.00 0.00 TIP3 H +ATOM 63410 H2 TIP3 13048 3.288 -32.839 -37.104 1.00 0.00 TIP3 H +ATOM 63411 OH2 TIP3 13049 3.289 -33.665 -41.713 1.00 0.00 TIP3 O +ATOM 63412 H1 TIP3 13049 2.359 -33.885 -41.923 1.00 0.00 TIP3 H +ATOM 63413 H2 TIP3 13049 3.723 -33.859 -42.565 1.00 0.00 TIP3 H +ATOM 63414 OH2 TIP3 13050 8.786 -33.458 -43.859 1.00 0.00 TIP3 O +ATOM 63415 H1 TIP3 13050 8.447 -32.624 -43.424 1.00 0.00 TIP3 H +ATOM 63416 H2 TIP3 13050 9.730 -33.304 -43.803 1.00 0.00 TIP3 H +ATOM 63417 OH2 TIP3 13051 7.873 -32.831 -31.475 1.00 0.00 TIP3 O +ATOM 63418 H1 TIP3 13051 7.406 -33.688 -31.315 1.00 0.00 TIP3 H +ATOM 63419 H2 TIP3 13051 8.779 -33.073 -31.230 1.00 0.00 TIP3 H +ATOM 63420 OH2 TIP3 13052 10.098 -33.722 -40.111 1.00 0.00 TIP3 O +ATOM 63421 H1 TIP3 13052 9.566 -33.080 -40.656 1.00 0.00 TIP3 H +ATOM 63422 H2 TIP3 13052 9.983 -34.509 -40.660 1.00 0.00 TIP3 H +ATOM 63423 OH2 TIP3 13053 0.998 -33.476 -35.012 1.00 0.00 TIP3 O +ATOM 63424 H1 TIP3 13053 1.069 -33.112 -34.118 1.00 0.00 TIP3 H +ATOM 63425 H2 TIP3 13053 0.550 -34.326 -34.826 1.00 0.00 TIP3 H +ATOM 63426 OH2 TIP3 13054 4.238 -36.208 -48.266 1.00 0.00 TIP3 O +ATOM 63427 H1 TIP3 13054 3.753 -36.653 -47.531 1.00 0.00 TIP3 H +ATOM 63428 H2 TIP3 13054 3.530 -35.750 -48.747 1.00 0.00 TIP3 H +ATOM 63429 OH2 TIP3 13055 -2.367 -36.439 -41.006 1.00 0.00 TIP3 O +ATOM 63430 H1 TIP3 13055 -1.657 -36.407 -40.340 1.00 0.00 TIP3 H +ATOM 63431 H2 TIP3 13055 -1.899 -36.731 -41.811 1.00 0.00 TIP3 H +ATOM 63432 OH2 TIP3 13056 -1.218 -35.666 -45.751 1.00 0.00 TIP3 O +ATOM 63433 H1 TIP3 13056 -0.562 -35.089 -46.175 1.00 0.00 TIP3 H +ATOM 63434 H2 TIP3 13056 -1.764 -34.970 -45.335 1.00 0.00 TIP3 H +ATOM 63435 OH2 TIP3 13057 9.081 -32.054 -35.618 1.00 0.00 TIP3 O +ATOM 63436 H1 TIP3 13057 9.447 -32.700 -36.270 1.00 0.00 TIP3 H +ATOM 63437 H2 TIP3 13057 8.603 -32.602 -34.989 1.00 0.00 TIP3 H +ATOM 63438 OH2 TIP3 13058 5.881 -35.935 -40.812 1.00 0.00 TIP3 O +ATOM 63439 H1 TIP3 13058 4.955 -36.133 -40.550 1.00 0.00 TIP3 H +ATOM 63440 H2 TIP3 13058 6.361 -36.264 -40.039 1.00 0.00 TIP3 H +ATOM 63441 OH2 TIP3 13059 0.640 -34.509 -41.871 1.00 0.00 TIP3 O +ATOM 63442 H1 TIP3 13059 -0.156 -34.327 -42.401 1.00 0.00 TIP3 H +ATOM 63443 H2 TIP3 13059 1.021 -35.276 -42.358 1.00 0.00 TIP3 H +ATOM 63444 OH2 TIP3 13060 4.309 -34.329 -44.085 1.00 0.00 TIP3 O +ATOM 63445 H1 TIP3 13060 5.251 -34.221 -43.863 1.00 0.00 TIP3 H +ATOM 63446 H2 TIP3 13060 4.007 -33.601 -44.666 1.00 0.00 TIP3 H +ATOM 63447 OH2 TIP3 13061 10.326 -37.052 -37.580 1.00 0.00 TIP3 O +ATOM 63448 H1 TIP3 13061 9.642 -36.674 -37.011 1.00 0.00 TIP3 H +ATOM 63449 H2 TIP3 13061 9.857 -37.132 -38.436 1.00 0.00 TIP3 H +ATOM 63450 OH2 TIP3 13062 3.174 -33.410 -46.721 1.00 0.00 TIP3 O +ATOM 63451 H1 TIP3 13062 2.448 -33.665 -47.328 1.00 0.00 TIP3 H +ATOM 63452 H2 TIP3 13062 3.748 -32.921 -47.335 1.00 0.00 TIP3 H +ATOM 63453 OH2 TIP3 13063 13.447 -21.182 -31.232 1.00 0.00 TIP3 O +ATOM 63454 H1 TIP3 13063 13.693 -20.815 -32.101 1.00 0.00 TIP3 H +ATOM 63455 H2 TIP3 13063 14.215 -20.914 -30.705 1.00 0.00 TIP3 H +ATOM 63456 OH2 TIP3 13064 1.213 -28.780 -31.637 1.00 0.00 TIP3 O +ATOM 63457 H1 TIP3 13064 1.882 -28.490 -30.992 1.00 0.00 TIP3 H +ATOM 63458 H2 TIP3 13064 0.407 -28.677 -31.085 1.00 0.00 TIP3 H +ATOM 63459 OH2 TIP3 13065 7.134 -33.313 -38.744 1.00 0.00 TIP3 O +ATOM 63460 H1 TIP3 13065 7.663 -33.687 -39.473 1.00 0.00 TIP3 H +ATOM 63461 H2 TIP3 13065 6.993 -34.031 -38.132 1.00 0.00 TIP3 H +ATOM 63462 OH2 TIP3 13066 2.069 -36.752 -42.542 1.00 0.00 TIP3 O +ATOM 63463 H1 TIP3 13066 1.590 -37.603 -42.492 1.00 0.00 TIP3 H +ATOM 63464 H2 TIP3 13066 2.846 -37.174 -42.948 1.00 0.00 TIP3 H +ATOM 63465 OH2 TIP3 13067 5.796 -35.015 -36.514 1.00 0.00 TIP3 O +ATOM 63466 H1 TIP3 13067 4.976 -34.468 -36.488 1.00 0.00 TIP3 H +ATOM 63467 H2 TIP3 13067 6.359 -34.598 -35.837 1.00 0.00 TIP3 H +ATOM 63468 OH2 TIP3 13068 6.385 -28.714 -44.814 1.00 0.00 TIP3 O +ATOM 63469 H1 TIP3 13068 5.601 -29.197 -45.154 1.00 0.00 TIP3 H +ATOM 63470 H2 TIP3 13068 6.163 -28.666 -43.860 1.00 0.00 TIP3 H +ATOM 63471 OH2 TIP3 13069 13.613 -29.514 -35.999 1.00 0.00 TIP3 O +ATOM 63472 H1 TIP3 13069 14.154 -29.034 -36.655 1.00 0.00 TIP3 H +ATOM 63473 H2 TIP3 13069 12.748 -29.530 -36.459 1.00 0.00 TIP3 H +ATOM 63474 OH2 TIP3 13070 10.138 -36.005 -46.558 1.00 0.00 TIP3 O +ATOM 63475 H1 TIP3 13070 9.242 -35.740 -46.823 1.00 0.00 TIP3 H +ATOM 63476 H2 TIP3 13070 10.576 -35.155 -46.298 1.00 0.00 TIP3 H +ATOM 63477 OH2 TIP3 13071 7.688 -28.491 -33.609 1.00 0.00 TIP3 O +ATOM 63478 H1 TIP3 13071 7.622 -28.870 -32.728 1.00 0.00 TIP3 H +ATOM 63479 H2 TIP3 13071 7.678 -27.540 -33.433 1.00 0.00 TIP3 H +ATOM 63480 OH2 TIP3 13072 11.132 -34.069 -45.206 1.00 0.00 TIP3 O +ATOM 63481 H1 TIP3 13072 11.873 -34.106 -44.577 1.00 0.00 TIP3 H +ATOM 63482 H2 TIP3 13072 11.064 -33.140 -45.503 1.00 0.00 TIP3 H +ATOM 63483 OH2 TIP3 13073 1.518 -29.318 -39.014 1.00 0.00 TIP3 O +ATOM 63484 H1 TIP3 13073 2.140 -29.435 -39.759 1.00 0.00 TIP3 H +ATOM 63485 H2 TIP3 13073 1.530 -30.193 -38.592 1.00 0.00 TIP3 H +ATOM 63486 OH2 TIP3 13074 8.457 -27.311 -45.779 1.00 0.00 TIP3 O +ATOM 63487 H1 TIP3 13074 8.117 -26.455 -45.435 1.00 0.00 TIP3 H +ATOM 63488 H2 TIP3 13074 7.736 -27.930 -45.521 1.00 0.00 TIP3 H +ATOM 63489 OH2 TIP3 13075 -1.485 -30.965 -33.754 1.00 0.00 TIP3 O +ATOM 63490 H1 TIP3 13075 -1.388 -31.399 -32.879 1.00 0.00 TIP3 H +ATOM 63491 H2 TIP3 13075 -2.121 -31.548 -34.210 1.00 0.00 TIP3 H +ATOM 63492 OH2 TIP3 13076 5.576 -31.323 -31.729 1.00 0.00 TIP3 O +ATOM 63493 H1 TIP3 13076 5.159 -31.927 -32.373 1.00 0.00 TIP3 H +ATOM 63494 H2 TIP3 13076 6.416 -31.795 -31.576 1.00 0.00 TIP3 H +ATOM 63495 OH2 TIP3 13077 10.193 -26.054 -33.651 1.00 0.00 TIP3 O +ATOM 63496 H1 TIP3 13077 9.269 -25.857 -33.844 1.00 0.00 TIP3 H +ATOM 63497 H2 TIP3 13077 10.208 -25.754 -32.707 1.00 0.00 TIP3 H +ATOM 63498 OH2 TIP3 13078 15.828 -33.881 -45.224 1.00 0.00 TIP3 O +ATOM 63499 H1 TIP3 13078 15.264 -34.134 -45.990 1.00 0.00 TIP3 H +ATOM 63500 H2 TIP3 13078 15.910 -32.925 -45.454 1.00 0.00 TIP3 H +ATOM 63501 OH2 TIP3 13079 15.853 -28.060 -32.407 1.00 0.00 TIP3 O +ATOM 63502 H1 TIP3 13079 14.964 -27.808 -32.752 1.00 0.00 TIP3 H +ATOM 63503 H2 TIP3 13079 16.394 -28.091 -33.226 1.00 0.00 TIP3 H +ATOM 63504 OH2 TIP3 13080 14.206 -25.237 -44.829 1.00 0.00 TIP3 O +ATOM 63505 H1 TIP3 13080 13.786 -26.021 -44.452 1.00 0.00 TIP3 H +ATOM 63506 H2 TIP3 13080 14.612 -25.562 -45.656 1.00 0.00 TIP3 H +ATOM 63507 OH2 TIP3 13081 11.370 -30.251 -37.713 1.00 0.00 TIP3 O +ATOM 63508 H1 TIP3 13081 10.431 -30.414 -37.916 1.00 0.00 TIP3 H +ATOM 63509 H2 TIP3 13081 11.790 -30.974 -38.220 1.00 0.00 TIP3 H +ATOM 63510 OH2 TIP3 13082 3.891 -25.892 -41.627 1.00 0.00 TIP3 O +ATOM 63511 H1 TIP3 13082 4.367 -25.069 -41.823 1.00 0.00 TIP3 H +ATOM 63512 H2 TIP3 13082 3.005 -25.672 -41.953 1.00 0.00 TIP3 H +ATOM 63513 OH2 TIP3 13083 -0.386 -30.697 -47.371 1.00 0.00 TIP3 O +ATOM 63514 H1 TIP3 13083 0.224 -30.539 -46.628 1.00 0.00 TIP3 H +ATOM 63515 H2 TIP3 13083 -1.209 -30.847 -46.865 1.00 0.00 TIP3 H +ATOM 63516 OH2 TIP3 13084 5.262 -28.213 -42.185 1.00 0.00 TIP3 O +ATOM 63517 H1 TIP3 13084 4.924 -27.311 -42.036 1.00 0.00 TIP3 H +ATOM 63518 H2 TIP3 13084 4.632 -28.753 -41.672 1.00 0.00 TIP3 H +ATOM 63519 OH2 TIP3 13085 5.727 -24.042 -35.675 1.00 0.00 TIP3 O +ATOM 63520 H1 TIP3 13085 6.184 -23.247 -35.981 1.00 0.00 TIP3 H +ATOM 63521 H2 TIP3 13085 6.364 -24.406 -35.038 1.00 0.00 TIP3 H +ATOM 63522 OH2 TIP3 13086 3.961 -23.276 -42.612 1.00 0.00 TIP3 O +ATOM 63523 H1 TIP3 13086 3.005 -23.104 -42.473 1.00 0.00 TIP3 H +ATOM 63524 H2 TIP3 13086 4.339 -22.440 -42.273 1.00 0.00 TIP3 H +ATOM 63525 OH2 TIP3 13087 9.231 -28.083 -36.156 1.00 0.00 TIP3 O +ATOM 63526 H1 TIP3 13087 8.972 -28.198 -35.220 1.00 0.00 TIP3 H +ATOM 63527 H2 TIP3 13087 9.880 -28.795 -36.261 1.00 0.00 TIP3 H +ATOM 63528 OH2 TIP3 13088 11.654 -26.928 -46.954 1.00 0.00 TIP3 O +ATOM 63529 H1 TIP3 13088 11.930 -27.478 -46.190 1.00 0.00 TIP3 H +ATOM 63530 H2 TIP3 13088 10.711 -27.178 -46.923 1.00 0.00 TIP3 H +ATOM 63531 OH2 TIP3 13089 12.115 -23.533 -33.633 1.00 0.00 TIP3 O +ATOM 63532 H1 TIP3 13089 11.363 -23.983 -34.057 1.00 0.00 TIP3 H +ATOM 63533 H2 TIP3 13089 12.242 -22.805 -34.286 1.00 0.00 TIP3 H +ATOM 63534 OH2 TIP3 13090 15.995 -22.603 -46.707 1.00 0.00 TIP3 O +ATOM 63535 H1 TIP3 13090 16.755 -22.037 -46.969 1.00 0.00 TIP3 H +ATOM 63536 H2 TIP3 13090 15.415 -21.865 -46.449 1.00 0.00 TIP3 H +ATOM 63537 OH2 TIP3 13091 0.163 -36.272 -34.204 1.00 0.00 TIP3 O +ATOM 63538 H1 TIP3 13091 -0.746 -35.928 -34.220 1.00 0.00 TIP3 H +ATOM 63539 H2 TIP3 13091 0.040 -37.109 -33.738 1.00 0.00 TIP3 H +ATOM 63540 OH2 TIP3 13092 12.373 -28.309 -44.728 1.00 0.00 TIP3 O +ATOM 63541 H1 TIP3 13092 12.112 -29.116 -44.233 1.00 0.00 TIP3 H +ATOM 63542 H2 TIP3 13092 13.338 -28.344 -44.588 1.00 0.00 TIP3 H +ATOM 63543 OH2 TIP3 13093 -0.609 -25.018 -35.246 1.00 0.00 TIP3 O +ATOM 63544 H1 TIP3 13093 0.081 -25.424 -35.793 1.00 0.00 TIP3 H +ATOM 63545 H2 TIP3 13093 -0.095 -24.206 -35.083 1.00 0.00 TIP3 H +ATOM 63546 OH2 TIP3 13094 5.783 -25.930 -48.459 1.00 0.00 TIP3 O +ATOM 63547 H1 TIP3 13094 5.814 -26.660 -49.100 1.00 0.00 TIP3 H +ATOM 63548 H2 TIP3 13094 5.241 -26.330 -47.749 1.00 0.00 TIP3 H +ATOM 63549 OH2 TIP3 13095 4.464 -26.379 -46.019 1.00 0.00 TIP3 O +ATOM 63550 H1 TIP3 13095 4.821 -26.903 -45.289 1.00 0.00 TIP3 H +ATOM 63551 H2 TIP3 13095 4.607 -25.459 -45.697 1.00 0.00 TIP3 H +ATOM 63552 OH2 TIP3 13096 1.115 -29.101 -45.513 1.00 0.00 TIP3 O +ATOM 63553 H1 TIP3 13096 0.323 -28.760 -45.053 1.00 0.00 TIP3 H +ATOM 63554 H2 TIP3 13096 1.533 -28.299 -45.867 1.00 0.00 TIP3 H +ATOM 63555 OH2 TIP3 13097 8.938 -36.196 -35.427 1.00 0.00 TIP3 O +ATOM 63556 H1 TIP3 13097 9.748 -36.246 -34.881 1.00 0.00 TIP3 H +ATOM 63557 H2 TIP3 13097 8.648 -37.099 -35.614 1.00 0.00 TIP3 H +ATOM 63558 OH2 TIP3 13098 9.700 -37.003 -44.121 1.00 0.00 TIP3 O +ATOM 63559 H1 TIP3 13098 9.835 -36.475 -44.937 1.00 0.00 TIP3 H +ATOM 63560 H2 TIP3 13098 10.093 -36.395 -43.461 1.00 0.00 TIP3 H +ATOM 63561 OH2 TIP3 13099 7.298 -24.732 -45.358 1.00 0.00 TIP3 O +ATOM 63562 H1 TIP3 13099 6.471 -24.220 -45.264 1.00 0.00 TIP3 H +ATOM 63563 H2 TIP3 13099 7.806 -24.141 -45.934 1.00 0.00 TIP3 H +ATOM 63564 OH2 TIP3 13100 6.786 -35.162 -43.338 1.00 0.00 TIP3 O +ATOM 63565 H1 TIP3 13100 7.551 -34.534 -43.320 1.00 0.00 TIP3 H +ATOM 63566 H2 TIP3 13100 6.550 -35.256 -42.390 1.00 0.00 TIP3 H +ATOM 63567 OH2 TIP3 13101 7.386 -34.163 -34.077 1.00 0.00 TIP3 O +ATOM 63568 H1 TIP3 13101 7.507 -33.513 -33.361 1.00 0.00 TIP3 H +ATOM 63569 H2 TIP3 13101 8.203 -34.680 -34.103 1.00 0.00 TIP3 H +ATOM 63570 OH2 TIP3 13102 7.801 -38.049 -42.346 1.00 0.00 TIP3 O +ATOM 63571 H1 TIP3 13102 7.328 -37.414 -41.785 1.00 0.00 TIP3 H +ATOM 63572 H2 TIP3 13102 8.417 -37.489 -42.864 1.00 0.00 TIP3 H +ATOM 63573 OH2 TIP3 13103 4.734 -23.695 -45.299 1.00 0.00 TIP3 O +ATOM 63574 H1 TIP3 13103 4.801 -22.885 -45.873 1.00 0.00 TIP3 H +ATOM 63575 H2 TIP3 13103 4.423 -23.320 -44.444 1.00 0.00 TIP3 H +ATOM 63576 OH2 TIP3 13104 3.374 -36.938 -45.833 1.00 0.00 TIP3 O +ATOM 63577 H1 TIP3 13104 3.106 -36.248 -45.200 1.00 0.00 TIP3 H +ATOM 63578 H2 TIP3 13104 4.203 -37.276 -45.432 1.00 0.00 TIP3 H +ATOM 63579 OH2 TIP3 13105 13.520 -36.248 -33.308 1.00 0.00 TIP3 O +ATOM 63580 H1 TIP3 13105 12.637 -35.857 -33.440 1.00 0.00 TIP3 H +ATOM 63581 H2 TIP3 13105 13.881 -36.241 -34.212 1.00 0.00 TIP3 H +ATOM 63582 OH2 TIP3 13106 12.225 -32.441 -39.299 1.00 0.00 TIP3 O +ATOM 63583 H1 TIP3 13106 11.385 -32.896 -39.542 1.00 0.00 TIP3 H +ATOM 63584 H2 TIP3 13106 12.681 -33.122 -38.762 1.00 0.00 TIP3 H +ATOM 63585 OH2 TIP3 13107 1.569 -26.530 -46.728 1.00 0.00 TIP3 O +ATOM 63586 H1 TIP3 13107 2.263 -25.952 -46.377 1.00 0.00 TIP3 H +ATOM 63587 H2 TIP3 13107 2.097 -27.020 -47.390 1.00 0.00 TIP3 H +ATOM 63588 OH2 TIP3 13108 -0.037 -33.812 -47.909 1.00 0.00 TIP3 O +ATOM 63589 H1 TIP3 13108 0.026 -33.118 -47.210 1.00 0.00 TIP3 H +ATOM 63590 H2 TIP3 13108 -0.962 -34.054 -47.840 1.00 0.00 TIP3 H +ATOM 63591 OH2 TIP3 13109 13.282 -23.249 -37.754 1.00 0.00 TIP3 O +ATOM 63592 H1 TIP3 13109 13.191 -22.485 -38.358 1.00 0.00 TIP3 H +ATOM 63593 H2 TIP3 13109 14.210 -23.135 -37.457 1.00 0.00 TIP3 H +ATOM 63594 OH2 TIP3 13110 0.721 -38.953 -38.771 1.00 0.00 TIP3 O +ATOM 63595 H1 TIP3 13110 0.612 -38.989 -39.762 1.00 0.00 TIP3 H +ATOM 63596 H2 TIP3 13110 0.321 -39.799 -38.621 1.00 0.00 TIP3 H +ATOM 63597 OH2 TIP3 13111 -0.317 -25.140 -42.638 1.00 0.00 TIP3 O +ATOM 63598 H1 TIP3 13111 -1.176 -24.712 -42.727 1.00 0.00 TIP3 H +ATOM 63599 H2 TIP3 13111 0.137 -24.720 -43.380 1.00 0.00 TIP3 H +ATOM 63600 OH2 TIP3 13112 -1.198 -22.465 -31.314 1.00 0.00 TIP3 O +ATOM 63601 H1 TIP3 13112 -0.478 -22.681 -30.684 1.00 0.00 TIP3 H +ATOM 63602 H2 TIP3 13112 -1.456 -23.357 -31.621 1.00 0.00 TIP3 H +ATOM 63603 OH2 TIP3 13113 3.237 -23.795 -29.829 1.00 0.00 TIP3 O +ATOM 63604 H1 TIP3 13113 4.150 -23.875 -29.444 1.00 0.00 TIP3 H +ATOM 63605 H2 TIP3 13113 3.502 -23.903 -30.763 1.00 0.00 TIP3 H +ATOM 63606 OH2 TIP3 13114 7.757 -24.054 -48.361 1.00 0.00 TIP3 O +ATOM 63607 H1 TIP3 13114 7.039 -24.707 -48.190 1.00 0.00 TIP3 H +ATOM 63608 H2 TIP3 13114 8.435 -24.682 -48.649 1.00 0.00 TIP3 H +ATOM 63609 OH2 TIP3 13115 10.406 -25.384 -31.171 1.00 0.00 TIP3 O +ATOM 63610 H1 TIP3 13115 9.763 -25.998 -30.756 1.00 0.00 TIP3 H +ATOM 63611 H2 TIP3 13115 10.909 -25.072 -30.406 1.00 0.00 TIP3 H +ATOM 63612 OH2 TIP3 13116 12.403 -24.278 -48.075 1.00 0.00 TIP3 O +ATOM 63613 H1 TIP3 13116 12.550 -25.189 -47.758 1.00 0.00 TIP3 H +ATOM 63614 H2 TIP3 13116 13.010 -24.201 -48.841 1.00 0.00 TIP3 H +ATOM 63615 OH2 TIP3 13117 -1.240 -28.700 -30.388 1.00 0.00 TIP3 O +ATOM 63616 H1 TIP3 13117 -1.056 -29.636 -30.591 1.00 0.00 TIP3 H +ATOM 63617 H2 TIP3 13117 -1.929 -28.483 -31.033 1.00 0.00 TIP3 H +ATOM 63618 OH2 TIP3 13118 3.158 -28.383 -48.402 1.00 0.00 TIP3 O +ATOM 63619 H1 TIP3 13118 3.266 -29.135 -47.800 1.00 0.00 TIP3 H +ATOM 63620 H2 TIP3 13118 3.937 -28.500 -48.983 1.00 0.00 TIP3 H +ATOM 63621 OH2 TIP3 13119 5.643 -28.712 -31.038 1.00 0.00 TIP3 O +ATOM 63622 H1 TIP3 13119 5.185 -28.288 -31.791 1.00 0.00 TIP3 H +ATOM 63623 H2 TIP3 13119 5.545 -29.688 -31.112 1.00 0.00 TIP3 H +ATOM 63624 OH2 TIP3 13120 8.615 -27.249 -48.599 1.00 0.00 TIP3 O +ATOM 63625 H1 TIP3 13120 8.341 -27.200 -47.668 1.00 0.00 TIP3 H +ATOM 63626 H2 TIP3 13120 8.437 -28.204 -48.769 1.00 0.00 TIP3 H +ATOM 63627 OH2 TIP3 13121 11.170 -28.885 -33.574 1.00 0.00 TIP3 O +ATOM 63628 H1 TIP3 13121 12.018 -28.380 -33.619 1.00 0.00 TIP3 H +ATOM 63629 H2 TIP3 13121 10.547 -28.140 -33.558 1.00 0.00 TIP3 H +ATOM 63630 OH2 TIP3 13122 -0.365 -31.559 -31.040 1.00 0.00 TIP3 O +ATOM 63631 H1 TIP3 13122 0.202 -32.339 -31.024 1.00 0.00 TIP3 H +ATOM 63632 H2 TIP3 13122 -0.466 -31.444 -30.076 1.00 0.00 TIP3 H +ATOM 63633 OH2 TIP3 13123 4.407 -30.347 -45.892 1.00 0.00 TIP3 O +ATOM 63634 H1 TIP3 13123 3.821 -30.858 -45.304 1.00 0.00 TIP3 H +ATOM 63635 H2 TIP3 13123 4.661 -31.007 -46.564 1.00 0.00 TIP3 H +ATOM 63636 OH2 TIP3 13124 3.712 -32.501 -33.631 1.00 0.00 TIP3 O +ATOM 63637 H1 TIP3 13124 2.910 -31.981 -33.453 1.00 0.00 TIP3 H +ATOM 63638 H2 TIP3 13124 3.981 -32.264 -34.540 1.00 0.00 TIP3 H +ATOM 63639 OH2 TIP3 13125 5.418 -32.233 -47.739 1.00 0.00 TIP3 O +ATOM 63640 H1 TIP3 13125 5.294 -32.147 -48.714 1.00 0.00 TIP3 H +ATOM 63641 H2 TIP3 13125 6.391 -32.083 -47.663 1.00 0.00 TIP3 H +ATOM 63642 OH2 TIP3 13126 8.622 -29.599 -30.795 1.00 0.00 TIP3 O +ATOM 63643 H1 TIP3 13126 9.590 -29.738 -30.778 1.00 0.00 TIP3 H +ATOM 63644 H2 TIP3 13126 8.159 -30.361 -30.440 1.00 0.00 TIP3 H +ATOM 63645 OH2 TIP3 13127 14.789 -29.803 -48.332 1.00 0.00 TIP3 O +ATOM 63646 H1 TIP3 13127 14.640 -30.178 -49.219 1.00 0.00 TIP3 H +ATOM 63647 H2 TIP3 13127 14.850 -28.837 -48.520 1.00 0.00 TIP3 H +ATOM 63648 OH2 TIP3 13128 4.146 -35.130 -32.635 1.00 0.00 TIP3 O +ATOM 63649 H1 TIP3 13128 4.111 -35.840 -33.296 1.00 0.00 TIP3 H +ATOM 63650 H2 TIP3 13128 3.961 -34.343 -33.174 1.00 0.00 TIP3 H +ATOM 63651 OH2 TIP3 13129 4.475 -36.770 -35.042 1.00 0.00 TIP3 O +ATOM 63652 H1 TIP3 13129 4.928 -36.294 -35.783 1.00 0.00 TIP3 H +ATOM 63653 H2 TIP3 13129 3.560 -36.876 -35.406 1.00 0.00 TIP3 H +ATOM 63654 OH2 TIP3 13130 5.944 -31.209 -34.828 1.00 0.00 TIP3 O +ATOM 63655 H1 TIP3 13130 6.733 -31.490 -35.315 1.00 0.00 TIP3 H +ATOM 63656 H2 TIP3 13130 5.696 -30.419 -35.320 1.00 0.00 TIP3 H +ATOM 63657 OH2 TIP3 13131 10.423 -33.526 -29.852 1.00 0.00 TIP3 O +ATOM 63658 H1 TIP3 13131 10.611 -34.478 -29.901 1.00 0.00 TIP3 H +ATOM 63659 H2 TIP3 13131 11.346 -33.190 -29.862 1.00 0.00 TIP3 H +ATOM 63660 OH2 TIP3 13132 11.692 -30.734 -31.639 1.00 0.00 TIP3 O +ATOM 63661 H1 TIP3 13132 11.506 -30.029 -32.299 1.00 0.00 TIP3 H +ATOM 63662 H2 TIP3 13132 12.666 -30.776 -31.798 1.00 0.00 TIP3 H +ATOM 63663 OH2 TIP3 13133 2.485 -33.909 -30.736 1.00 0.00 TIP3 O +ATOM 63664 H1 TIP3 13133 1.722 -34.511 -30.795 1.00 0.00 TIP3 H +ATOM 63665 H2 TIP3 13133 3.131 -34.331 -31.322 1.00 0.00 TIP3 H +ATOM 63666 OH2 TIP3 13134 5.193 -39.233 -34.513 1.00 0.00 TIP3 O +ATOM 63667 H1 TIP3 13134 4.958 -38.312 -34.761 1.00 0.00 TIP3 H +ATOM 63668 H2 TIP3 13134 4.496 -39.699 -34.995 1.00 0.00 TIP3 H +ATOM 63669 OH2 TIP3 13135 6.537 -35.102 -31.020 1.00 0.00 TIP3 O +ATOM 63670 H1 TIP3 13135 6.173 -35.272 -30.119 1.00 0.00 TIP3 H +ATOM 63671 H2 TIP3 13135 5.712 -35.226 -31.528 1.00 0.00 TIP3 H +ATOM 63672 OH2 TIP3 13136 9.229 -35.789 -31.777 1.00 0.00 TIP3 O +ATOM 63673 H1 TIP3 13136 8.278 -35.716 -31.582 1.00 0.00 TIP3 H +ATOM 63674 H2 TIP3 13136 9.555 -36.405 -31.069 1.00 0.00 TIP3 H +ATOM 63675 OH2 TIP3 13137 10.719 -37.106 -30.055 1.00 0.00 TIP3 O +ATOM 63676 H1 TIP3 13137 10.810 -38.088 -30.072 1.00 0.00 TIP3 H +ATOM 63677 H2 TIP3 13137 10.586 -36.948 -29.102 1.00 0.00 TIP3 H +ATOM 63678 OH2 TIP3 13138 0.550 -36.047 -30.885 1.00 0.00 TIP3 O +ATOM 63679 H1 TIP3 13138 0.840 -36.763 -31.473 1.00 0.00 TIP3 H +ATOM 63680 H2 TIP3 13138 0.507 -36.481 -30.004 1.00 0.00 TIP3 H +ATOM 63681 OH2 TIP3 13139 5.490 40.288 -31.941 1.00 0.00 TIP3 O +ATOM 63682 H1 TIP3 13139 6.078 39.529 -31.910 1.00 0.00 TIP3 H +ATOM 63683 H2 TIP3 13139 5.295 40.364 -32.904 1.00 0.00 TIP3 H +ATOM 63684 OH2 TIP3 13140 5.928 -38.255 -29.921 1.00 0.00 TIP3 O +ATOM 63685 H1 TIP3 13140 5.639 -38.897 -30.605 1.00 0.00 TIP3 H +ATOM 63686 H2 TIP3 13140 5.212 -37.592 -29.888 1.00 0.00 TIP3 H +ATOM 63687 OH2 TIP3 13141 5.255 -21.483 -46.651 1.00 0.00 TIP3 O +ATOM 63688 H1 TIP3 13141 6.205 -21.341 -46.568 1.00 0.00 TIP3 H +ATOM 63689 H2 TIP3 13141 5.104 -20.885 -47.410 1.00 0.00 TIP3 H +ATOM 63690 OH2 TIP3 13142 -1.208 -26.899 -47.171 1.00 0.00 TIP3 O +ATOM 63691 H1 TIP3 13142 -0.241 -26.785 -47.018 1.00 0.00 TIP3 H +ATOM 63692 H2 TIP3 13142 -1.170 -27.512 -47.946 1.00 0.00 TIP3 H +ATOM 63693 OH2 TIP3 13143 -2.426 -21.484 -42.234 1.00 0.00 TIP3 O +ATOM 63694 H1 TIP3 13143 -3.134 -21.995 -42.685 1.00 0.00 TIP3 H +ATOM 63695 H2 TIP3 13143 -2.133 -22.142 -41.573 1.00 0.00 TIP3 H +ATOM 63696 OH2 TIP3 13144 -1.753 -23.417 -40.544 1.00 0.00 TIP3 O +ATOM 63697 H1 TIP3 13144 -1.921 -24.288 -40.175 1.00 0.00 TIP3 H +ATOM 63698 H2 TIP3 13144 -1.362 -22.993 -39.734 1.00 0.00 TIP3 H +ATOM 63699 OH2 TIP3 13145 16.018 -22.539 -37.443 1.00 0.00 TIP3 O +ATOM 63700 H1 TIP3 13145 16.030 -22.386 -36.477 1.00 0.00 TIP3 H +ATOM 63701 H2 TIP3 13145 16.719 -21.940 -37.722 1.00 0.00 TIP3 H +ATOM 63702 OH2 TIP3 13146 15.611 -23.022 -34.578 1.00 0.00 TIP3 O +ATOM 63703 H1 TIP3 13146 15.066 -23.768 -34.904 1.00 0.00 TIP3 H +ATOM 63704 H2 TIP3 13146 15.982 -23.416 -33.760 1.00 0.00 TIP3 H +ATOM 63705 OH2 TIP3 13147 13.950 -27.084 -29.895 1.00 0.00 TIP3 O +ATOM 63706 H1 TIP3 13147 13.105 -27.194 -29.428 1.00 0.00 TIP3 H +ATOM 63707 H2 TIP3 13147 14.425 -26.429 -29.349 1.00 0.00 TIP3 H +ATOM 63708 OH2 TIP3 13148 15.273 -28.874 -44.378 1.00 0.00 TIP3 O +ATOM 63709 H1 TIP3 13148 16.170 -28.491 -44.210 1.00 0.00 TIP3 H +ATOM 63710 H2 TIP3 13148 15.251 -29.594 -43.715 1.00 0.00 TIP3 H +ATOM 63711 OH2 TIP3 13149 15.694 -30.867 -42.498 1.00 0.00 TIP3 O +ATOM 63712 H1 TIP3 13149 14.904 -31.286 -42.088 1.00 0.00 TIP3 H +ATOM 63713 H2 TIP3 13149 16.254 -30.661 -41.721 1.00 0.00 TIP3 H +ATOM 63714 OH2 TIP3 13150 15.411 -28.166 -37.534 1.00 0.00 TIP3 O +ATOM 63715 H1 TIP3 13150 16.227 -28.541 -37.905 1.00 0.00 TIP3 H +ATOM 63716 H2 TIP3 13150 15.566 -27.206 -37.646 1.00 0.00 TIP3 H +ATOM 63717 OH2 TIP3 13151 13.978 -25.242 -35.251 1.00 0.00 TIP3 O +ATOM 63718 H1 TIP3 13151 13.316 -24.829 -34.668 1.00 0.00 TIP3 H +ATOM 63719 H2 TIP3 13151 13.420 -25.602 -35.970 1.00 0.00 TIP3 H +ATOM 63720 OH2 TIP3 13152 15.973 -31.002 -46.079 1.00 0.00 TIP3 O +ATOM 63721 H1 TIP3 13152 15.395 -30.664 -46.793 1.00 0.00 TIP3 H +ATOM 63722 H2 TIP3 13152 15.946 -30.247 -45.456 1.00 0.00 TIP3 H +ATOM 63723 OH2 TIP3 13153 14.475 -33.826 -47.598 1.00 0.00 TIP3 O +ATOM 63724 H1 TIP3 13153 14.423 -33.125 -48.265 1.00 0.00 TIP3 H +ATOM 63725 H2 TIP3 13153 14.146 -34.604 -48.098 1.00 0.00 TIP3 H +ATOM 63726 OH2 TIP3 13154 13.537 -32.380 -41.888 1.00 0.00 TIP3 O +ATOM 63727 H1 TIP3 13154 13.284 -33.308 -41.989 1.00 0.00 TIP3 H +ATOM 63728 H2 TIP3 13154 13.182 -32.184 -40.996 1.00 0.00 TIP3 H +ATOM 63729 OH2 TIP3 13155 -1.509 -30.245 -37.866 1.00 0.00 TIP3 O +ATOM 63730 H1 TIP3 13155 -1.309 -30.395 -38.819 1.00 0.00 TIP3 H +ATOM 63731 H2 TIP3 13155 -0.623 -30.444 -37.486 1.00 0.00 TIP3 H +ATOM 63732 OH2 TIP3 13156 14.341 -30.414 -32.177 1.00 0.00 TIP3 O +ATOM 63733 H1 TIP3 13156 14.953 -31.175 -32.122 1.00 0.00 TIP3 H +ATOM 63734 H2 TIP3 13156 14.951 -29.649 -32.184 1.00 0.00 TIP3 H +ATOM 63735 OH2 TIP3 13157 15.690 -32.833 -32.409 1.00 0.00 TIP3 O +ATOM 63736 H1 TIP3 13157 14.914 -32.880 -31.816 1.00 0.00 TIP3 H +ATOM 63737 H2 TIP3 13157 16.345 -33.104 -31.723 1.00 0.00 TIP3 H +ATOM 63738 OH2 TIP3 13158 13.621 -36.270 -48.444 1.00 0.00 TIP3 O +ATOM 63739 H1 TIP3 13158 14.197 -36.741 -47.815 1.00 0.00 TIP3 H +ATOM 63740 H2 TIP3 13158 12.769 -36.730 -48.339 1.00 0.00 TIP3 H +ATOM 63741 OH2 TIP3 13159 13.109 -34.747 -43.467 1.00 0.00 TIP3 O +ATOM 63742 H1 TIP3 13159 13.408 -35.676 -43.349 1.00 0.00 TIP3 H +ATOM 63743 H2 TIP3 13159 13.909 -34.347 -43.828 1.00 0.00 TIP3 H +ATOM 63744 OH2 TIP3 13160 13.826 -34.192 -37.999 1.00 0.00 TIP3 O +ATOM 63745 H1 TIP3 13160 14.792 -34.000 -38.009 1.00 0.00 TIP3 H +ATOM 63746 H2 TIP3 13160 13.657 -34.129 -37.044 1.00 0.00 TIP3 H +ATOM 63747 OH2 TIP3 13161 13.820 -33.484 -35.267 1.00 0.00 TIP3 O +ATOM 63748 H1 TIP3 13161 12.944 -33.161 -34.977 1.00 0.00 TIP3 H +ATOM 63749 H2 TIP3 13161 14.313 -32.648 -35.453 1.00 0.00 TIP3 H +ATOM 63750 OH2 TIP3 13162 -1.812 -35.048 -31.759 1.00 0.00 TIP3 O +ATOM 63751 H1 TIP3 13162 -0.897 -35.279 -31.488 1.00 0.00 TIP3 H +ATOM 63752 H2 TIP3 13162 -2.309 -35.792 -31.394 1.00 0.00 TIP3 H +ATOM 63753 OH2 TIP3 13163 16.340 -39.463 -29.839 1.00 0.00 TIP3 O +ATOM 63754 H1 TIP3 13163 16.318 -40.192 -30.483 1.00 0.00 TIP3 H +ATOM 63755 H2 TIP3 13163 16.230 -38.699 -30.436 1.00 0.00 TIP3 H +ATOM 63756 OH2 TIP3 13164 13.818 -37.464 -43.443 1.00 0.00 TIP3 O +ATOM 63757 H1 TIP3 13164 14.059 -37.900 -42.593 1.00 0.00 TIP3 H +ATOM 63758 H2 TIP3 13164 13.248 -38.135 -43.882 1.00 0.00 TIP3 H +ATOM 63759 OH2 TIP3 13165 -0.710 -36.669 -38.820 1.00 0.00 TIP3 O +ATOM 63760 H1 TIP3 13165 -0.240 -37.499 -38.588 1.00 0.00 TIP3 H +ATOM 63761 H2 TIP3 13165 -0.101 -35.993 -38.486 1.00 0.00 TIP3 H +ATOM 63762 OH2 TIP3 13166 -2.407 -33.687 -37.803 1.00 0.00 TIP3 O +ATOM 63763 H1 TIP3 13166 -1.845 -33.940 -38.563 1.00 0.00 TIP3 H +ATOM 63764 H2 TIP3 13166 -1.917 -32.896 -37.536 1.00 0.00 TIP3 H +ATOM 63765 OH2 TIP3 13167 15.627 -37.481 -31.533 1.00 0.00 TIP3 O +ATOM 63766 H1 TIP3 13167 14.744 -37.053 -31.535 1.00 0.00 TIP3 H +ATOM 63767 H2 TIP3 13167 15.572 -37.884 -32.415 1.00 0.00 TIP3 H +ATOM 63768 OH2 TIP3 13168 15.745 -37.463 -46.735 1.00 0.00 TIP3 O +ATOM 63769 H1 TIP3 13168 16.023 -38.135 -47.398 1.00 0.00 TIP3 H +ATOM 63770 H2 TIP3 13168 16.391 -36.756 -46.871 1.00 0.00 TIP3 H +ATOM 63771 OH2 TIP3 13169 -2.105 -37.342 -43.648 1.00 0.00 TIP3 O +ATOM 63772 H1 TIP3 13169 -3.022 -37.182 -43.912 1.00 0.00 TIP3 H +ATOM 63773 H2 TIP3 13169 -1.600 -36.962 -44.401 1.00 0.00 TIP3 H +ATOM 63774 OH2 TIP3 13170 12.682 -22.474 -41.808 1.00 0.00 TIP3 O +ATOM 63775 H1 TIP3 13170 13.418 -22.758 -42.383 1.00 0.00 TIP3 H +ATOM 63776 H2 TIP3 13170 13.139 -21.960 -41.111 1.00 0.00 TIP3 H +ATOM 63777 OH2 TIP3 13171 -1.854 -38.371 -35.533 1.00 0.00 TIP3 O +ATOM 63778 H1 TIP3 13171 -2.412 -38.702 -34.841 1.00 0.00 TIP3 H +ATOM 63779 H2 TIP3 13171 -2.474 -37.935 -36.162 1.00 0.00 TIP3 H +ATOM 63780 OH2 TIP3 13172 0.167 -25.589 -31.264 1.00 0.00 TIP3 O +ATOM 63781 H1 TIP3 13172 -0.643 -25.328 -31.738 1.00 0.00 TIP3 H +ATOM 63782 H2 TIP3 13172 -0.123 -25.684 -30.356 1.00 0.00 TIP3 H +ATOM 63783 OH2 TIP3 13173 3.225 -24.609 -34.809 1.00 0.00 TIP3 O +ATOM 63784 H1 TIP3 13173 2.670 -23.928 -35.256 1.00 0.00 TIP3 H +ATOM 63785 H2 TIP3 13173 4.040 -24.441 -35.317 1.00 0.00 TIP3 H +ATOM 63786 OH2 TIP3 13174 7.374 -23.087 -32.183 1.00 0.00 TIP3 O +ATOM 63787 H1 TIP3 13174 7.447 -23.502 -31.279 1.00 0.00 TIP3 H +ATOM 63788 H2 TIP3 13174 8.299 -22.816 -32.350 1.00 0.00 TIP3 H +ATOM 63789 OH2 TIP3 13175 9.689 -21.810 -32.831 1.00 0.00 TIP3 O +ATOM 63790 H1 TIP3 13175 10.441 -22.362 -33.077 1.00 0.00 TIP3 H +ATOM 63791 H2 TIP3 13175 10.005 -21.397 -32.001 1.00 0.00 TIP3 H +ATOM 63792 OH2 TIP3 13176 14.468 -38.879 -33.615 1.00 0.00 TIP3 O +ATOM 63793 H1 TIP3 13176 13.640 -38.608 -34.031 1.00 0.00 TIP3 H +ATOM 63794 H2 TIP3 13176 14.501 -39.839 -33.731 1.00 0.00 TIP3 H +ATOM 63795 OH2 TIP3 13177 0.536 -20.963 -34.803 1.00 0.00 TIP3 O +ATOM 63796 H1 TIP3 13177 -0.217 -20.848 -35.400 1.00 0.00 TIP3 H +ATOM 63797 H2 TIP3 13177 0.201 -21.543 -34.110 1.00 0.00 TIP3 H +ATOM 63798 OH2 TIP3 13178 3.201 -21.362 -35.772 1.00 0.00 TIP3 O +ATOM 63799 H1 TIP3 13178 2.289 -21.621 -35.512 1.00 0.00 TIP3 H +ATOM 63800 H2 TIP3 13178 3.000 -21.188 -36.698 1.00 0.00 TIP3 H +ATOM 63801 OH2 TIP3 13179 7.637 -21.831 -36.783 1.00 0.00 TIP3 O +ATOM 63802 H1 TIP3 13179 7.186 -21.256 -37.417 1.00 0.00 TIP3 H +ATOM 63803 H2 TIP3 13179 7.801 -21.206 -36.036 1.00 0.00 TIP3 H +ATOM 63804 OH2 TIP3 13180 9.891 -23.093 -35.673 1.00 0.00 TIP3 O +ATOM 63805 H1 TIP3 13180 9.110 -22.715 -36.113 1.00 0.00 TIP3 H +ATOM 63806 H2 TIP3 13180 10.476 -22.312 -35.746 1.00 0.00 TIP3 H +ATOM 63807 OH2 TIP3 13181 12.444 -21.753 -35.674 1.00 0.00 TIP3 O +ATOM 63808 H1 TIP3 13181 12.447 -20.769 -35.582 1.00 0.00 TIP3 H +ATOM 63809 H2 TIP3 13181 12.767 -21.909 -36.569 1.00 0.00 TIP3 H +ATOM 63810 OH2 TIP3 13182 -0.412 -22.581 -38.560 1.00 0.00 TIP3 O +ATOM 63811 H1 TIP3 13182 -0.515 -22.876 -37.631 1.00 0.00 TIP3 H +ATOM 63812 H2 TIP3 13182 0.529 -22.890 -38.592 1.00 0.00 TIP3 H +ATOM 63813 OH2 TIP3 13183 2.096 -24.026 -39.608 1.00 0.00 TIP3 O +ATOM 63814 H1 TIP3 13183 1.828 -24.842 -39.148 1.00 0.00 TIP3 H +ATOM 63815 H2 TIP3 13183 2.782 -23.743 -38.969 1.00 0.00 TIP3 H +ATOM 63816 OH2 TIP3 13184 4.619 -23.486 -38.509 1.00 0.00 TIP3 O +ATOM 63817 H1 TIP3 13184 4.738 -24.407 -38.794 1.00 0.00 TIP3 H +ATOM 63818 H2 TIP3 13184 4.600 -23.593 -37.545 1.00 0.00 TIP3 H +ATOM 63819 OH2 TIP3 13185 8.038 -37.759 -39.397 1.00 0.00 TIP3 O +ATOM 63820 H1 TIP3 13185 7.385 -38.436 -39.141 1.00 0.00 TIP3 H +ATOM 63821 H2 TIP3 13185 8.659 -38.282 -39.920 1.00 0.00 TIP3 H +ATOM 63822 OH2 TIP3 13186 13.204 -39.138 -39.022 1.00 0.00 TIP3 O +ATOM 63823 H1 TIP3 13186 13.833 -39.041 -39.786 1.00 0.00 TIP3 H +ATOM 63824 H2 TIP3 13186 12.365 -39.354 -39.482 1.00 0.00 TIP3 H +ATOM 63825 OH2 TIP3 13187 14.869 -38.520 -41.117 1.00 0.00 TIP3 O +ATOM 63826 H1 TIP3 13187 15.520 -39.148 -41.470 1.00 0.00 TIP3 H +ATOM 63827 H2 TIP3 13187 15.382 -37.711 -40.946 1.00 0.00 TIP3 H +ATOM 63828 OH2 TIP3 13188 0.162 -39.324 -41.311 1.00 0.00 TIP3 O +ATOM 63829 H1 TIP3 13188 -0.335 -39.339 -42.141 1.00 0.00 TIP3 H +ATOM 63830 H2 TIP3 13188 0.969 -39.786 -41.616 1.00 0.00 TIP3 H +ATOM 63831 OH2 TIP3 13189 -0.457 -38.524 -45.600 1.00 0.00 TIP3 O +ATOM 63832 H1 TIP3 13189 -0.372 -38.566 -46.565 1.00 0.00 TIP3 H +ATOM 63833 H2 TIP3 13189 -1.380 -38.695 -45.407 1.00 0.00 TIP3 H +ATOM 63834 OH2 TIP3 13190 5.163 -38.741 -41.565 1.00 0.00 TIP3 O +ATOM 63835 H1 TIP3 13190 6.073 -38.882 -41.829 1.00 0.00 TIP3 H +ATOM 63836 H2 TIP3 13190 4.987 -39.489 -41.004 1.00 0.00 TIP3 H +ATOM 63837 OH2 TIP3 13191 10.563 -39.169 -40.002 1.00 0.00 TIP3 O +ATOM 63838 H1 TIP3 13191 10.481 -39.021 -40.963 1.00 0.00 TIP3 H +ATOM 63839 H2 TIP3 13191 10.296 -40.103 -39.944 1.00 0.00 TIP3 H +ATOM 63840 OH2 TIP3 13192 11.910 -39.188 -44.378 1.00 0.00 TIP3 O +ATOM 63841 H1 TIP3 13192 11.136 -38.627 -44.579 1.00 0.00 TIP3 H +ATOM 63842 H2 TIP3 13192 11.555 -40.083 -44.314 1.00 0.00 TIP3 H +ATOM 63843 OH2 TIP3 13193 -0.897 -23.495 -44.775 1.00 0.00 TIP3 O +ATOM 63844 H1 TIP3 13193 -1.527 -23.534 -45.516 1.00 0.00 TIP3 H +ATOM 63845 H2 TIP3 13193 -0.895 -22.537 -44.640 1.00 0.00 TIP3 H +ATOM 63846 OH2 TIP3 13194 1.042 -37.458 -47.531 1.00 0.00 TIP3 O +ATOM 63847 H1 TIP3 13194 1.601 -38.139 -47.939 1.00 0.00 TIP3 H +ATOM 63848 H2 TIP3 13194 1.523 -37.265 -46.704 1.00 0.00 TIP3 H +ATOM 63849 OH2 TIP3 13195 6.006 -37.171 -44.867 1.00 0.00 TIP3 O +ATOM 63850 H1 TIP3 13195 6.267 -37.856 -44.219 1.00 0.00 TIP3 H +ATOM 63851 H2 TIP3 13195 6.213 -36.384 -44.311 1.00 0.00 TIP3 H +ATOM 63852 OH2 TIP3 13196 8.045 -22.220 -46.434 1.00 0.00 TIP3 O +ATOM 63853 H1 TIP3 13196 8.895 -21.903 -46.754 1.00 0.00 TIP3 H +ATOM 63854 H2 TIP3 13196 7.729 -22.680 -47.242 1.00 0.00 TIP3 H +ATOM 63855 OH2 TIP3 13197 14.612 -22.736 -43.649 1.00 0.00 TIP3 O +ATOM 63856 H1 TIP3 13197 14.676 -23.570 -44.151 1.00 0.00 TIP3 H +ATOM 63857 H2 TIP3 13197 14.706 -21.987 -44.280 1.00 0.00 TIP3 H +ATOM 63858 OH2 TIP3 13198 0.222 -38.619 -32.051 1.00 0.00 TIP3 O +ATOM 63859 H1 TIP3 13198 -0.069 -39.493 -31.732 1.00 0.00 TIP3 H +ATOM 63860 H2 TIP3 13198 1.149 -38.702 -31.766 1.00 0.00 TIP3 H +ATOM 63861 OH2 TIP3 13199 2.424 -39.141 -30.351 1.00 0.00 TIP3 O +ATOM 63862 H1 TIP3 13199 3.216 -39.444 -30.824 1.00 0.00 TIP3 H +ATOM 63863 H2 TIP3 13199 1.871 -39.949 -30.302 1.00 0.00 TIP3 H +ATOM 63864 OH2 TIP3 13200 0.890 -22.506 -47.877 1.00 0.00 TIP3 O +ATOM 63865 H1 TIP3 13200 0.643 -22.244 -46.977 1.00 0.00 TIP3 H +ATOM 63866 H2 TIP3 13200 1.681 -23.060 -47.733 1.00 0.00 TIP3 H +ATOM 63867 OH2 TIP3 13201 10.809 40.561 -30.269 1.00 0.00 TIP3 O +ATOM 63868 H1 TIP3 13201 10.720 39.829 -29.638 1.00 0.00 TIP3 H +ATOM 63869 H2 TIP3 13201 11.658 40.296 -30.669 1.00 0.00 TIP3 H +ATOM 63870 OH2 TIP3 13202 13.909 -23.984 -31.705 1.00 0.00 TIP3 O +ATOM 63871 H1 TIP3 13202 13.088 -24.041 -32.248 1.00 0.00 TIP3 H +ATOM 63872 H2 TIP3 13202 13.855 -23.039 -31.460 1.00 0.00 TIP3 H +ATOM 63873 OH2 TIP3 13203 28.410 -30.038 -41.748 1.00 0.00 TIP3 O +ATOM 63874 H1 TIP3 13203 28.347 -29.059 -41.695 1.00 0.00 TIP3 H +ATOM 63875 H2 TIP3 13203 27.635 -30.245 -42.293 1.00 0.00 TIP3 H +ATOM 63876 OH2 TIP3 13204 27.260 -30.854 -38.231 1.00 0.00 TIP3 O +ATOM 63877 H1 TIP3 13204 27.194 -31.416 -37.448 1.00 0.00 TIP3 H +ATOM 63878 H2 TIP3 13204 26.795 -31.350 -38.924 1.00 0.00 TIP3 H +ATOM 63879 OH2 TIP3 13205 19.571 -31.125 -36.672 1.00 0.00 TIP3 O +ATOM 63880 H1 TIP3 13205 19.655 -31.823 -35.992 1.00 0.00 TIP3 H +ATOM 63881 H2 TIP3 13205 20.323 -30.561 -36.425 1.00 0.00 TIP3 H +ATOM 63882 OH2 TIP3 13206 30.727 -27.790 -39.932 1.00 0.00 TIP3 O +ATOM 63883 H1 TIP3 13206 30.575 -28.587 -39.418 1.00 0.00 TIP3 H +ATOM 63884 H2 TIP3 13206 30.964 -27.164 -39.229 1.00 0.00 TIP3 H +ATOM 63885 OH2 TIP3 13207 20.486 -26.719 -38.070 1.00 0.00 TIP3 O +ATOM 63886 H1 TIP3 13207 20.207 -27.540 -38.512 1.00 0.00 TIP3 H +ATOM 63887 H2 TIP3 13207 21.448 -26.818 -38.162 1.00 0.00 TIP3 H +ATOM 63888 OH2 TIP3 13208 17.175 -33.227 -42.750 1.00 0.00 TIP3 O +ATOM 63889 H1 TIP3 13208 16.807 -32.317 -42.664 1.00 0.00 TIP3 H +ATOM 63890 H2 TIP3 13208 16.454 -33.626 -43.257 1.00 0.00 TIP3 H +ATOM 63891 OH2 TIP3 13209 17.880 -30.915 -40.548 1.00 0.00 TIP3 O +ATOM 63892 H1 TIP3 13209 18.205 -31.703 -40.069 1.00 0.00 TIP3 H +ATOM 63893 H2 TIP3 13209 18.576 -30.710 -41.193 1.00 0.00 TIP3 H +ATOM 63894 OH2 TIP3 13210 27.999 -22.703 -39.693 1.00 0.00 TIP3 O +ATOM 63895 H1 TIP3 13210 28.679 -23.354 -39.982 1.00 0.00 TIP3 H +ATOM 63896 H2 TIP3 13210 27.788 -23.075 -38.834 1.00 0.00 TIP3 H +ATOM 63897 OH2 TIP3 13211 25.583 -28.412 -37.713 1.00 0.00 TIP3 O +ATOM 63898 H1 TIP3 13211 25.941 -29.032 -38.362 1.00 0.00 TIP3 H +ATOM 63899 H2 TIP3 13211 26.408 -28.237 -37.212 1.00 0.00 TIP3 H +ATOM 63900 OH2 TIP3 13212 34.218 -36.827 -37.026 1.00 0.00 TIP3 O +ATOM 63901 H1 TIP3 13212 34.358 -36.184 -36.288 1.00 0.00 TIP3 H +ATOM 63902 H2 TIP3 13212 34.773 -36.399 -37.698 1.00 0.00 TIP3 H +ATOM 63903 OH2 TIP3 13213 28.749 -33.922 -37.320 1.00 0.00 TIP3 O +ATOM 63904 H1 TIP3 13213 29.161 -34.799 -37.243 1.00 0.00 TIP3 H +ATOM 63905 H2 TIP3 13213 28.815 -33.670 -38.260 1.00 0.00 TIP3 H +ATOM 63906 OH2 TIP3 13214 21.868 -35.901 -40.222 1.00 0.00 TIP3 O +ATOM 63907 H1 TIP3 13214 22.053 -35.058 -40.692 1.00 0.00 TIP3 H +ATOM 63908 H2 TIP3 13214 21.530 -36.460 -40.942 1.00 0.00 TIP3 H +ATOM 63909 OH2 TIP3 13215 29.603 -35.769 -41.809 1.00 0.00 TIP3 O +ATOM 63910 H1 TIP3 13215 30.246 -36.117 -41.146 1.00 0.00 TIP3 H +ATOM 63911 H2 TIP3 13215 30.221 -35.209 -42.311 1.00 0.00 TIP3 H +ATOM 63912 OH2 TIP3 13216 18.462 -33.435 -39.477 1.00 0.00 TIP3 O +ATOM 63913 H1 TIP3 13216 19.150 -33.920 -38.982 1.00 0.00 TIP3 H +ATOM 63914 H2 TIP3 13216 18.671 -33.734 -40.372 1.00 0.00 TIP3 H +ATOM 63915 OH2 TIP3 13217 23.637 -31.921 -40.024 1.00 0.00 TIP3 O +ATOM 63916 H1 TIP3 13217 24.343 -32.512 -39.728 1.00 0.00 TIP3 H +ATOM 63917 H2 TIP3 13217 23.165 -32.491 -40.665 1.00 0.00 TIP3 H +ATOM 63918 OH2 TIP3 13218 34.647 -35.333 -34.744 1.00 0.00 TIP3 O +ATOM 63919 H1 TIP3 13218 33.990 -34.612 -34.883 1.00 0.00 TIP3 H +ATOM 63920 H2 TIP3 13218 34.644 -35.399 -33.782 1.00 0.00 TIP3 H +ATOM 63921 OH2 TIP3 13219 20.858 -36.869 -36.158 1.00 0.00 TIP3 O +ATOM 63922 H1 TIP3 13219 20.500 -36.378 -36.927 1.00 0.00 TIP3 H +ATOM 63923 H2 TIP3 13219 20.160 -36.695 -35.480 1.00 0.00 TIP3 H +ATOM 63924 OH2 TIP3 13220 28.047 -27.472 -42.611 1.00 0.00 TIP3 O +ATOM 63925 H1 TIP3 13220 27.817 -27.717 -43.520 1.00 0.00 TIP3 H +ATOM 63926 H2 TIP3 13220 27.775 -26.528 -42.558 1.00 0.00 TIP3 H +ATOM 63927 OH2 TIP3 13221 23.296 -29.306 -35.956 1.00 0.00 TIP3 O +ATOM 63928 H1 TIP3 13221 22.603 -28.668 -35.684 1.00 0.00 TIP3 H +ATOM 63929 H2 TIP3 13221 24.003 -28.708 -36.250 1.00 0.00 TIP3 H +ATOM 63930 OH2 TIP3 13222 31.261 -36.313 -39.686 1.00 0.00 TIP3 O +ATOM 63931 H1 TIP3 13222 31.320 -37.235 -39.370 1.00 0.00 TIP3 H +ATOM 63932 H2 TIP3 13222 32.120 -36.004 -39.348 1.00 0.00 TIP3 H +ATOM 63933 OH2 TIP3 13223 20.369 -35.048 -38.176 1.00 0.00 TIP3 O +ATOM 63934 H1 TIP3 13223 21.013 -34.403 -37.812 1.00 0.00 TIP3 H +ATOM 63935 H2 TIP3 13223 20.916 -35.505 -38.861 1.00 0.00 TIP3 H +ATOM 63936 OH2 TIP3 13224 21.789 -27.279 -35.118 1.00 0.00 TIP3 O +ATOM 63937 H1 TIP3 13224 21.699 -26.366 -35.444 1.00 0.00 TIP3 H +ATOM 63938 H2 TIP3 13224 20.909 -27.397 -34.677 1.00 0.00 TIP3 H +ATOM 63939 OH2 TIP3 13225 17.709 -27.711 -44.214 1.00 0.00 TIP3 O +ATOM 63940 H1 TIP3 13225 17.702 -27.383 -45.130 1.00 0.00 TIP3 H +ATOM 63941 H2 TIP3 13225 17.854 -26.858 -43.734 1.00 0.00 TIP3 H +ATOM 63942 OH2 TIP3 13226 31.430 -26.002 -37.516 1.00 0.00 TIP3 O +ATOM 63943 H1 TIP3 13226 30.458 -25.882 -37.429 1.00 0.00 TIP3 H +ATOM 63944 H2 TIP3 13226 31.707 -25.111 -37.797 1.00 0.00 TIP3 H +ATOM 63945 OH2 TIP3 13227 31.818 -37.711 -36.018 1.00 0.00 TIP3 O +ATOM 63946 H1 TIP3 13227 31.042 -37.216 -36.312 1.00 0.00 TIP3 H +ATOM 63947 H2 TIP3 13227 32.488 -37.419 -36.673 1.00 0.00 TIP3 H +ATOM 63948 OH2 TIP3 13228 24.758 -39.574 -38.716 1.00 0.00 TIP3 O +ATOM 63949 H1 TIP3 13228 24.653 -40.518 -38.564 1.00 0.00 TIP3 H +ATOM 63950 H2 TIP3 13228 23.888 -39.260 -38.391 1.00 0.00 TIP3 H +ATOM 63951 OH2 TIP3 13229 29.735 -24.240 -40.957 1.00 0.00 TIP3 O +ATOM 63952 H1 TIP3 13229 30.124 -24.969 -41.486 1.00 0.00 TIP3 H +ATOM 63953 H2 TIP3 13229 30.204 -23.468 -41.338 1.00 0.00 TIP3 H +ATOM 63954 OH2 TIP3 13230 30.921 -26.311 -42.467 1.00 0.00 TIP3 O +ATOM 63955 H1 TIP3 13230 30.643 -27.021 -43.060 1.00 0.00 TIP3 H +ATOM 63956 H2 TIP3 13230 30.979 -26.804 -41.623 1.00 0.00 TIP3 H +ATOM 63957 OH2 TIP3 13231 32.589 -27.702 -33.963 1.00 0.00 TIP3 O +ATOM 63958 H1 TIP3 13231 32.628 -28.390 -34.655 1.00 0.00 TIP3 H +ATOM 63959 H2 TIP3 13231 32.745 -26.880 -34.452 1.00 0.00 TIP3 H +ATOM 63960 OH2 TIP3 13232 27.007 -30.854 -44.223 1.00 0.00 TIP3 O +ATOM 63961 H1 TIP3 13232 26.314 -30.245 -44.586 1.00 0.00 TIP3 H +ATOM 63962 H2 TIP3 13232 27.740 -30.691 -44.839 1.00 0.00 TIP3 H +ATOM 63963 OH2 TIP3 13233 27.133 -32.305 -47.153 1.00 0.00 TIP3 O +ATOM 63964 H1 TIP3 13233 27.886 -32.151 -46.558 1.00 0.00 TIP3 H +ATOM 63965 H2 TIP3 13233 27.502 -32.949 -47.772 1.00 0.00 TIP3 H +ATOM 63966 OH2 TIP3 13234 34.436 -31.372 -35.900 1.00 0.00 TIP3 O +ATOM 63967 H1 TIP3 13234 33.781 -30.638 -35.900 1.00 0.00 TIP3 H +ATOM 63968 H2 TIP3 13234 34.948 -31.113 -36.699 1.00 0.00 TIP3 H +ATOM 63969 OH2 TIP3 13235 30.441 -30.738 -43.315 1.00 0.00 TIP3 O +ATOM 63970 H1 TIP3 13235 29.799 -30.354 -42.672 1.00 0.00 TIP3 H +ATOM 63971 H2 TIP3 13235 31.052 -31.223 -42.719 1.00 0.00 TIP3 H +ATOM 63972 OH2 TIP3 13236 30.412 -32.508 -34.217 1.00 0.00 TIP3 O +ATOM 63973 H1 TIP3 13236 30.453 -31.752 -33.588 1.00 0.00 TIP3 H +ATOM 63974 H2 TIP3 13236 29.784 -32.105 -34.842 1.00 0.00 TIP3 H +ATOM 63975 OH2 TIP3 13237 22.102 -29.976 -41.297 1.00 0.00 TIP3 O +ATOM 63976 H1 TIP3 13237 21.747 -30.296 -42.160 1.00 0.00 TIP3 H +ATOM 63977 H2 TIP3 13237 22.733 -30.668 -41.034 1.00 0.00 TIP3 H +ATOM 63978 OH2 TIP3 13238 23.412 -26.549 -38.691 1.00 0.00 TIP3 O +ATOM 63979 H1 TIP3 13238 23.398 -27.057 -39.514 1.00 0.00 TIP3 H +ATOM 63980 H2 TIP3 13238 24.186 -26.928 -38.242 1.00 0.00 TIP3 H +ATOM 63981 OH2 TIP3 13239 22.419 -31.230 -37.610 1.00 0.00 TIP3 O +ATOM 63982 H1 TIP3 13239 22.921 -31.158 -38.452 1.00 0.00 TIP3 H +ATOM 63983 H2 TIP3 13239 22.835 -30.527 -37.061 1.00 0.00 TIP3 H +ATOM 63984 OH2 TIP3 13240 28.889 -25.630 -36.945 1.00 0.00 TIP3 O +ATOM 63985 H1 TIP3 13240 28.562 -24.974 -36.317 1.00 0.00 TIP3 H +ATOM 63986 H2 TIP3 13240 28.609 -26.472 -36.521 1.00 0.00 TIP3 H +ATOM 63987 OH2 TIP3 13241 23.388 -26.760 -32.987 1.00 0.00 TIP3 O +ATOM 63988 H1 TIP3 13241 22.914 -26.057 -32.492 1.00 0.00 TIP3 H +ATOM 63989 H2 TIP3 13241 22.740 -26.990 -33.698 1.00 0.00 TIP3 H +ATOM 63990 OH2 TIP3 13242 29.420 -31.472 -45.672 1.00 0.00 TIP3 O +ATOM 63991 H1 TIP3 13242 29.914 -31.163 -44.865 1.00 0.00 TIP3 H +ATOM 63992 H2 TIP3 13242 29.832 -30.910 -46.370 1.00 0.00 TIP3 H +ATOM 63993 OH2 TIP3 13243 20.346 -30.596 -33.904 1.00 0.00 TIP3 O +ATOM 63994 H1 TIP3 13243 20.391 -29.965 -33.163 1.00 0.00 TIP3 H +ATOM 63995 H2 TIP3 13243 19.386 -30.574 -34.031 1.00 0.00 TIP3 H +ATOM 63996 OH2 TIP3 13244 27.102 -24.644 -42.157 1.00 0.00 TIP3 O +ATOM 63997 H1 TIP3 13244 27.480 -24.358 -41.317 1.00 0.00 TIP3 H +ATOM 63998 H2 TIP3 13244 26.517 -23.918 -42.405 1.00 0.00 TIP3 H +ATOM 63999 OH2 TIP3 13245 21.624 -24.791 -32.250 1.00 0.00 TIP3 O +ATOM 64000 H1 TIP3 13245 21.513 -24.830 -33.223 1.00 0.00 TIP3 H +ATOM 64001 H2 TIP3 13245 20.702 -24.888 -31.944 1.00 0.00 TIP3 H +ATOM 64002 OH2 TIP3 13246 33.131 -39.601 -45.716 1.00 0.00 TIP3 O +ATOM 64003 H1 TIP3 13246 32.216 -39.577 -45.386 1.00 0.00 TIP3 H +ATOM 64004 H2 TIP3 13246 33.308 -38.721 -46.063 1.00 0.00 TIP3 H +ATOM 64005 OH2 TIP3 13247 20.665 -31.205 -43.284 1.00 0.00 TIP3 O +ATOM 64006 H1 TIP3 13247 20.864 -30.368 -43.789 1.00 0.00 TIP3 H +ATOM 64007 H2 TIP3 13247 20.418 -31.751 -44.034 1.00 0.00 TIP3 H +ATOM 64008 OH2 TIP3 13248 34.213 -25.306 -47.371 1.00 0.00 TIP3 O +ATOM 64009 H1 TIP3 13248 34.375 -24.379 -47.128 1.00 0.00 TIP3 H +ATOM 64010 H2 TIP3 13248 35.122 -25.668 -47.318 1.00 0.00 TIP3 H +ATOM 64011 OH2 TIP3 13249 17.135 -28.505 -34.769 1.00 0.00 TIP3 O +ATOM 64012 H1 TIP3 13249 16.716 -28.586 -35.645 1.00 0.00 TIP3 H +ATOM 64013 H2 TIP3 13249 17.262 -29.455 -34.568 1.00 0.00 TIP3 H +ATOM 64014 OH2 TIP3 13250 16.892 -25.768 -38.011 1.00 0.00 TIP3 O +ATOM 64015 H1 TIP3 13250 17.850 -25.877 -38.116 1.00 0.00 TIP3 H +ATOM 64016 H2 TIP3 13250 16.855 -24.918 -37.563 1.00 0.00 TIP3 H +ATOM 64017 OH2 TIP3 13251 35.157 -25.018 -32.296 1.00 0.00 TIP3 O +ATOM 64018 H1 TIP3 13251 35.042 -25.979 -32.374 1.00 0.00 TIP3 H +ATOM 64019 H2 TIP3 13251 34.255 -24.805 -31.961 1.00 0.00 TIP3 H +ATOM 64020 OH2 TIP3 13252 26.071 -25.515 -33.526 1.00 0.00 TIP3 O +ATOM 64021 H1 TIP3 13252 26.139 -24.686 -32.995 1.00 0.00 TIP3 H +ATOM 64022 H2 TIP3 13252 25.214 -25.900 -33.258 1.00 0.00 TIP3 H +ATOM 64023 OH2 TIP3 13253 26.496 -21.814 -43.774 1.00 0.00 TIP3 O +ATOM 64024 H1 TIP3 13253 26.527 -21.848 -44.741 1.00 0.00 TIP3 H +ATOM 64025 H2 TIP3 13253 26.611 -20.877 -43.531 1.00 0.00 TIP3 H +ATOM 64026 OH2 TIP3 13254 20.174 -22.600 -41.840 1.00 0.00 TIP3 O +ATOM 64027 H1 TIP3 13254 20.393 -23.190 -41.089 1.00 0.00 TIP3 H +ATOM 64028 H2 TIP3 13254 19.496 -23.187 -42.219 1.00 0.00 TIP3 H +ATOM 64029 OH2 TIP3 13255 29.566 -22.556 -46.737 1.00 0.00 TIP3 O +ATOM 64030 H1 TIP3 13255 30.032 -23.308 -47.165 1.00 0.00 TIP3 H +ATOM 64031 H2 TIP3 13255 29.668 -22.796 -45.793 1.00 0.00 TIP3 H +ATOM 64032 OH2 TIP3 13256 29.302 -22.653 -43.978 1.00 0.00 TIP3 O +ATOM 64033 H1 TIP3 13256 28.354 -22.510 -43.789 1.00 0.00 TIP3 H +ATOM 64034 H2 TIP3 13256 29.506 -23.395 -43.389 1.00 0.00 TIP3 H +ATOM 64035 OH2 TIP3 13257 32.325 -33.587 -31.917 1.00 0.00 TIP3 O +ATOM 64036 H1 TIP3 13257 31.791 -33.086 -32.561 1.00 0.00 TIP3 H +ATOM 64037 H2 TIP3 13257 32.231 -34.499 -32.231 1.00 0.00 TIP3 H +ATOM 64038 OH2 TIP3 13258 19.466 -27.241 -33.934 1.00 0.00 TIP3 O +ATOM 64039 H1 TIP3 13258 19.625 -27.484 -32.996 1.00 0.00 TIP3 H +ATOM 64040 H2 TIP3 13258 18.558 -27.566 -34.093 1.00 0.00 TIP3 H +ATOM 64041 OH2 TIP3 13259 22.238 -38.673 -37.908 1.00 0.00 TIP3 O +ATOM 64042 H1 TIP3 13259 21.354 -38.840 -38.298 1.00 0.00 TIP3 H +ATOM 64043 H2 TIP3 13259 22.005 -37.904 -37.371 1.00 0.00 TIP3 H +ATOM 64044 OH2 TIP3 13260 26.786 -38.789 -34.415 1.00 0.00 TIP3 O +ATOM 64045 H1 TIP3 13260 27.195 -39.457 -33.857 1.00 0.00 TIP3 H +ATOM 64046 H2 TIP3 13260 25.860 -39.111 -34.513 1.00 0.00 TIP3 H +ATOM 64047 OH2 TIP3 13261 30.006 -35.268 -33.744 1.00 0.00 TIP3 O +ATOM 64048 H1 TIP3 13261 29.464 -35.421 -32.933 1.00 0.00 TIP3 H +ATOM 64049 H2 TIP3 13261 29.937 -34.308 -33.896 1.00 0.00 TIP3 H +ATOM 64050 OH2 TIP3 13262 30.792 -30.323 -47.699 1.00 0.00 TIP3 O +ATOM 64051 H1 TIP3 13262 30.761 -30.520 -48.659 1.00 0.00 TIP3 H +ATOM 64052 H2 TIP3 13262 31.677 -29.921 -47.675 1.00 0.00 TIP3 H +ATOM 64053 OH2 TIP3 13263 26.499 -36.510 -47.126 1.00 0.00 TIP3 O +ATOM 64054 H1 TIP3 13263 25.962 -36.703 -46.337 1.00 0.00 TIP3 H +ATOM 64055 H2 TIP3 13263 26.136 -37.243 -47.673 1.00 0.00 TIP3 H +ATOM 64056 OH2 TIP3 13264 22.231 -33.735 -36.625 1.00 0.00 TIP3 O +ATOM 64057 H1 TIP3 13264 21.478 -33.701 -36.011 1.00 0.00 TIP3 H +ATOM 64058 H2 TIP3 13264 22.192 -32.845 -37.049 1.00 0.00 TIP3 H +ATOM 64059 OH2 TIP3 13265 22.227 -33.745 -41.780 1.00 0.00 TIP3 O +ATOM 64060 H1 TIP3 13265 21.269 -33.787 -41.942 1.00 0.00 TIP3 H +ATOM 64061 H2 TIP3 13265 22.583 -33.842 -42.681 1.00 0.00 TIP3 H +ATOM 64062 OH2 TIP3 13266 27.667 -33.152 -43.148 1.00 0.00 TIP3 O +ATOM 64063 H1 TIP3 13266 27.300 -32.264 -43.402 1.00 0.00 TIP3 H +ATOM 64064 H2 TIP3 13266 28.471 -33.112 -43.693 1.00 0.00 TIP3 H +ATOM 64065 OH2 TIP3 13267 26.728 -32.884 -31.617 1.00 0.00 TIP3 O +ATOM 64066 H1 TIP3 13267 26.253 -33.707 -31.328 1.00 0.00 TIP3 H +ATOM 64067 H2 TIP3 13267 27.587 -32.966 -31.165 1.00 0.00 TIP3 H +ATOM 64068 OH2 TIP3 13268 28.675 -33.689 -40.190 1.00 0.00 TIP3 O +ATOM 64069 H1 TIP3 13268 28.474 -32.991 -40.846 1.00 0.00 TIP3 H +ATOM 64070 H2 TIP3 13268 28.921 -34.417 -40.789 1.00 0.00 TIP3 H +ATOM 64071 OH2 TIP3 13269 19.815 -33.481 -35.030 1.00 0.00 TIP3 O +ATOM 64072 H1 TIP3 13269 19.953 -33.087 -34.152 1.00 0.00 TIP3 H +ATOM 64073 H2 TIP3 13269 19.411 -34.338 -34.802 1.00 0.00 TIP3 H +ATOM 64074 OH2 TIP3 13270 23.192 -36.153 -48.150 1.00 0.00 TIP3 O +ATOM 64075 H1 TIP3 13270 22.676 -36.509 -47.404 1.00 0.00 TIP3 H +ATOM 64076 H2 TIP3 13270 22.519 -35.645 -48.622 1.00 0.00 TIP3 H +ATOM 64077 OH2 TIP3 13271 16.599 -36.244 -41.116 1.00 0.00 TIP3 O +ATOM 64078 H1 TIP3 13271 17.115 -36.380 -40.290 1.00 0.00 TIP3 H +ATOM 64079 H2 TIP3 13271 16.884 -36.959 -41.684 1.00 0.00 TIP3 H +ATOM 64080 OH2 TIP3 13272 17.703 -35.619 -45.795 1.00 0.00 TIP3 O +ATOM 64081 H1 TIP3 13272 18.291 -35.115 -46.404 1.00 0.00 TIP3 H +ATOM 64082 H2 TIP3 13272 17.027 -34.933 -45.611 1.00 0.00 TIP3 H +ATOM 64083 OH2 TIP3 13273 27.904 -32.036 -35.673 1.00 0.00 TIP3 O +ATOM 64084 H1 TIP3 13273 28.331 -32.723 -36.227 1.00 0.00 TIP3 H +ATOM 64085 H2 TIP3 13273 27.443 -32.561 -34.997 1.00 0.00 TIP3 H +ATOM 64086 OH2 TIP3 13274 24.791 -35.929 -40.746 1.00 0.00 TIP3 O +ATOM 64087 H1 TIP3 13274 23.835 -36.108 -40.595 1.00 0.00 TIP3 H +ATOM 64088 H2 TIP3 13274 25.140 -36.365 -39.964 1.00 0.00 TIP3 H +ATOM 64089 OH2 TIP3 13275 19.597 -34.481 -41.794 1.00 0.00 TIP3 O +ATOM 64090 H1 TIP3 13275 18.788 -34.166 -42.251 1.00 0.00 TIP3 H +ATOM 64091 H2 TIP3 13275 19.959 -35.231 -42.301 1.00 0.00 TIP3 H +ATOM 64092 OH2 TIP3 13276 23.149 -34.496 -44.376 1.00 0.00 TIP3 O +ATOM 64093 H1 TIP3 13276 24.059 -34.308 -44.102 1.00 0.00 TIP3 H +ATOM 64094 H2 TIP3 13276 22.922 -33.749 -44.976 1.00 0.00 TIP3 H +ATOM 64095 OH2 TIP3 13277 29.342 -37.107 -37.369 1.00 0.00 TIP3 O +ATOM 64096 H1 TIP3 13277 28.628 -36.970 -36.698 1.00 0.00 TIP3 H +ATOM 64097 H2 TIP3 13277 28.972 -37.639 -38.092 1.00 0.00 TIP3 H +ATOM 64098 OH2 TIP3 13278 21.898 -33.360 -46.715 1.00 0.00 TIP3 O +ATOM 64099 H1 TIP3 13278 21.380 -33.667 -47.476 1.00 0.00 TIP3 H +ATOM 64100 H2 TIP3 13278 22.687 -33.038 -47.184 1.00 0.00 TIP3 H +ATOM 64101 OH2 TIP3 13279 32.332 -21.171 -31.254 1.00 0.00 TIP3 O +ATOM 64102 H1 TIP3 13279 32.593 -20.810 -32.113 1.00 0.00 TIP3 H +ATOM 64103 H2 TIP3 13279 33.056 -20.879 -30.683 1.00 0.00 TIP3 H +ATOM 64104 OH2 TIP3 13280 20.022 -28.741 -31.659 1.00 0.00 TIP3 O +ATOM 64105 H1 TIP3 13280 20.713 -28.431 -31.056 1.00 0.00 TIP3 H +ATOM 64106 H2 TIP3 13280 19.233 -28.674 -31.074 1.00 0.00 TIP3 H +ATOM 64107 OH2 TIP3 13281 26.025 -33.255 -38.874 1.00 0.00 TIP3 O +ATOM 64108 H1 TIP3 13281 26.579 -33.757 -39.462 1.00 0.00 TIP3 H +ATOM 64109 H2 TIP3 13281 25.786 -33.823 -38.130 1.00 0.00 TIP3 H +ATOM 64110 OH2 TIP3 13282 20.873 -37.147 -42.564 1.00 0.00 TIP3 O +ATOM 64111 H1 TIP3 13282 20.683 -38.087 -42.413 1.00 0.00 TIP3 H +ATOM 64112 H2 TIP3 13282 21.754 -37.230 -42.980 1.00 0.00 TIP3 H +ATOM 64113 OH2 TIP3 13283 24.721 -34.939 -36.568 1.00 0.00 TIP3 O +ATOM 64114 H1 TIP3 13283 23.849 -34.487 -36.448 1.00 0.00 TIP3 H +ATOM 64115 H2 TIP3 13283 25.208 -34.630 -35.780 1.00 0.00 TIP3 H +ATOM 64116 OH2 TIP3 13284 25.259 -28.787 -44.765 1.00 0.00 TIP3 O +ATOM 64117 H1 TIP3 13284 24.455 -29.205 -45.151 1.00 0.00 TIP3 H +ATOM 64118 H2 TIP3 13284 24.957 -28.608 -43.852 1.00 0.00 TIP3 H +ATOM 64119 OH2 TIP3 13285 32.504 -29.580 -36.037 1.00 0.00 TIP3 O +ATOM 64120 H1 TIP3 13285 33.016 -29.040 -36.676 1.00 0.00 TIP3 H +ATOM 64121 H2 TIP3 13285 31.607 -29.501 -36.418 1.00 0.00 TIP3 H +ATOM 64122 OH2 TIP3 13286 29.056 -35.996 -46.527 1.00 0.00 TIP3 O +ATOM 64123 H1 TIP3 13286 28.199 -35.796 -46.973 1.00 0.00 TIP3 H +ATOM 64124 H2 TIP3 13286 29.469 -35.124 -46.331 1.00 0.00 TIP3 H +ATOM 64125 OH2 TIP3 13287 26.643 -28.449 -33.601 1.00 0.00 TIP3 O +ATOM 64126 H1 TIP3 13287 26.429 -28.898 -32.778 1.00 0.00 TIP3 H +ATOM 64127 H2 TIP3 13287 26.488 -27.522 -33.404 1.00 0.00 TIP3 H +ATOM 64128 OH2 TIP3 13288 29.786 -34.016 -45.041 1.00 0.00 TIP3 O +ATOM 64129 H1 TIP3 13288 30.654 -34.152 -44.591 1.00 0.00 TIP3 H +ATOM 64130 H2 TIP3 13288 29.944 -33.162 -45.506 1.00 0.00 TIP3 H +ATOM 64131 OH2 TIP3 13289 20.362 -29.327 -39.028 1.00 0.00 TIP3 O +ATOM 64132 H1 TIP3 13289 21.008 -29.421 -39.756 1.00 0.00 TIP3 H +ATOM 64133 H2 TIP3 13289 20.439 -30.167 -38.549 1.00 0.00 TIP3 H +ATOM 64134 OH2 TIP3 13290 27.305 -27.293 -45.764 1.00 0.00 TIP3 O +ATOM 64135 H1 TIP3 13290 26.957 -26.441 -45.428 1.00 0.00 TIP3 H +ATOM 64136 H2 TIP3 13290 26.553 -27.902 -45.563 1.00 0.00 TIP3 H +ATOM 64137 OH2 TIP3 13291 17.339 -30.982 -33.789 1.00 0.00 TIP3 O +ATOM 64138 H1 TIP3 13291 17.480 -31.428 -32.935 1.00 0.00 TIP3 H +ATOM 64139 H2 TIP3 13291 16.677 -31.578 -34.185 1.00 0.00 TIP3 H +ATOM 64140 OH2 TIP3 13292 24.329 -31.399 -31.584 1.00 0.00 TIP3 O +ATOM 64141 H1 TIP3 13292 24.016 -31.741 -32.439 1.00 0.00 TIP3 H +ATOM 64142 H2 TIP3 13292 25.241 -31.760 -31.586 1.00 0.00 TIP3 H +ATOM 64143 OH2 TIP3 13293 29.028 -25.955 -33.649 1.00 0.00 TIP3 O +ATOM 64144 H1 TIP3 13293 28.086 -25.843 -33.820 1.00 0.00 TIP3 H +ATOM 64145 H2 TIP3 13293 29.041 -25.802 -32.683 1.00 0.00 TIP3 H +ATOM 64146 OH2 TIP3 13294 34.707 -33.856 -45.216 1.00 0.00 TIP3 O +ATOM 64147 H1 TIP3 13294 34.146 -34.115 -45.966 1.00 0.00 TIP3 H +ATOM 64148 H2 TIP3 13294 34.799 -32.903 -45.454 1.00 0.00 TIP3 H +ATOM 64149 OH2 TIP3 13295 34.699 -28.016 -32.421 1.00 0.00 TIP3 O +ATOM 64150 H1 TIP3 13295 33.772 -27.851 -32.738 1.00 0.00 TIP3 H +ATOM 64151 H2 TIP3 13295 35.184 -28.083 -33.269 1.00 0.00 TIP3 H +ATOM 64152 OH2 TIP3 13296 32.952 -25.039 -44.892 1.00 0.00 TIP3 O +ATOM 64153 H1 TIP3 13296 32.671 -25.866 -44.473 1.00 0.00 TIP3 H +ATOM 64154 H2 TIP3 13296 33.315 -25.311 -45.751 1.00 0.00 TIP3 H +ATOM 64155 OH2 TIP3 13297 30.207 -30.209 -37.724 1.00 0.00 TIP3 O +ATOM 64156 H1 TIP3 13297 29.270 -30.404 -37.876 1.00 0.00 TIP3 H +ATOM 64157 H2 TIP3 13297 30.662 -30.929 -38.206 1.00 0.00 TIP3 H +ATOM 64158 OH2 TIP3 13298 22.975 -25.969 -41.734 1.00 0.00 TIP3 O +ATOM 64159 H1 TIP3 13298 23.243 -25.059 -41.894 1.00 0.00 TIP3 H +ATOM 64160 H2 TIP3 13298 21.994 -25.885 -41.872 1.00 0.00 TIP3 H +ATOM 64161 OH2 TIP3 13299 18.489 -31.178 -47.056 1.00 0.00 TIP3 O +ATOM 64162 H1 TIP3 13299 19.018 -30.410 -46.724 1.00 0.00 TIP3 H +ATOM 64163 H2 TIP3 13299 17.605 -30.827 -46.840 1.00 0.00 TIP3 H +ATOM 64164 OH2 TIP3 13300 24.204 -28.291 -42.080 1.00 0.00 TIP3 O +ATOM 64165 H1 TIP3 13300 23.845 -27.372 -42.065 1.00 0.00 TIP3 H +ATOM 64166 H2 TIP3 13300 23.438 -28.769 -41.709 1.00 0.00 TIP3 H +ATOM 64167 OH2 TIP3 13301 24.583 -24.039 -35.672 1.00 0.00 TIP3 O +ATOM 64168 H1 TIP3 13301 25.078 -23.267 -35.987 1.00 0.00 TIP3 H +ATOM 64169 H2 TIP3 13301 25.210 -24.412 -35.029 1.00 0.00 TIP3 H +ATOM 64170 OH2 TIP3 13302 22.815 -23.207 -42.674 1.00 0.00 TIP3 O +ATOM 64171 H1 TIP3 13302 21.871 -23.183 -42.412 1.00 0.00 TIP3 H +ATOM 64172 H2 TIP3 13302 23.173 -22.419 -42.230 1.00 0.00 TIP3 H +ATOM 64173 OH2 TIP3 13303 27.996 -28.087 -36.140 1.00 0.00 TIP3 O +ATOM 64174 H1 TIP3 13303 27.824 -28.216 -35.180 1.00 0.00 TIP3 H +ATOM 64175 H2 TIP3 13303 28.749 -28.703 -36.240 1.00 0.00 TIP3 H +ATOM 64176 OH2 TIP3 13304 30.504 -26.914 -46.977 1.00 0.00 TIP3 O +ATOM 64177 H1 TIP3 13304 30.775 -27.442 -46.198 1.00 0.00 TIP3 H +ATOM 64178 H2 TIP3 13304 29.555 -27.143 -46.957 1.00 0.00 TIP3 H +ATOM 64179 OH2 TIP3 13305 30.942 -23.459 -33.627 1.00 0.00 TIP3 O +ATOM 64180 H1 TIP3 13305 30.238 -23.979 -34.063 1.00 0.00 TIP3 H +ATOM 64181 H2 TIP3 13305 31.109 -22.775 -34.311 1.00 0.00 TIP3 H +ATOM 64182 OH2 TIP3 13306 34.883 -22.631 -46.769 1.00 0.00 TIP3 O +ATOM 64183 H1 TIP3 13306 35.528 -21.940 -47.006 1.00 0.00 TIP3 H +ATOM 64184 H2 TIP3 13306 34.165 -22.042 -46.428 1.00 0.00 TIP3 H +ATOM 64185 OH2 TIP3 13307 19.018 -36.260 -34.213 1.00 0.00 TIP3 O +ATOM 64186 H1 TIP3 13307 18.110 -35.915 -34.227 1.00 0.00 TIP3 H +ATOM 64187 H2 TIP3 13307 18.895 -37.091 -33.724 1.00 0.00 TIP3 H +ATOM 64188 OH2 TIP3 13308 31.243 -28.362 -44.773 1.00 0.00 TIP3 O +ATOM 64189 H1 TIP3 13308 31.009 -29.141 -44.228 1.00 0.00 TIP3 H +ATOM 64190 H2 TIP3 13308 32.195 -28.314 -44.576 1.00 0.00 TIP3 H +ATOM 64191 OH2 TIP3 13309 18.603 -24.486 -35.762 1.00 0.00 TIP3 O +ATOM 64192 H1 TIP3 13309 18.995 -25.372 -35.806 1.00 0.00 TIP3 H +ATOM 64193 H2 TIP3 13309 18.842 -24.181 -34.876 1.00 0.00 TIP3 H +ATOM 64194 OH2 TIP3 13310 24.888 -25.980 -48.373 1.00 0.00 TIP3 O +ATOM 64195 H1 TIP3 13310 24.669 -26.614 -49.076 1.00 0.00 TIP3 H +ATOM 64196 H2 TIP3 13310 24.100 -26.191 -47.820 1.00 0.00 TIP3 H +ATOM 64197 OH2 TIP3 13311 23.434 -26.396 -46.026 1.00 0.00 TIP3 O +ATOM 64198 H1 TIP3 13311 23.549 -26.949 -45.244 1.00 0.00 TIP3 H +ATOM 64199 H2 TIP3 13311 23.447 -25.497 -45.651 1.00 0.00 TIP3 H +ATOM 64200 OH2 TIP3 13312 19.158 -28.865 -46.049 1.00 0.00 TIP3 O +ATOM 64201 H1 TIP3 13312 19.024 -28.746 -45.088 1.00 0.00 TIP3 H +ATOM 64202 H2 TIP3 13312 20.095 -28.548 -46.018 1.00 0.00 TIP3 H +ATOM 64203 OH2 TIP3 13313 27.765 -36.421 -35.267 1.00 0.00 TIP3 O +ATOM 64204 H1 TIP3 13313 28.464 -36.364 -34.596 1.00 0.00 TIP3 H +ATOM 64205 H2 TIP3 13313 27.358 -37.285 -35.017 1.00 0.00 TIP3 H +ATOM 64206 OH2 TIP3 13314 28.735 -37.160 -44.058 1.00 0.00 TIP3 O +ATOM 64207 H1 TIP3 13314 28.950 -36.763 -44.930 1.00 0.00 TIP3 H +ATOM 64208 H2 TIP3 13314 29.239 -36.599 -43.445 1.00 0.00 TIP3 H +ATOM 64209 OH2 TIP3 13315 26.199 -24.691 -45.278 1.00 0.00 TIP3 O +ATOM 64210 H1 TIP3 13315 25.325 -24.246 -45.293 1.00 0.00 TIP3 H +ATOM 64211 H2 TIP3 13315 26.699 -24.190 -45.931 1.00 0.00 TIP3 H +ATOM 64212 OH2 TIP3 13316 25.527 -35.047 -43.136 1.00 0.00 TIP3 O +ATOM 64213 H1 TIP3 13316 26.233 -34.389 -42.995 1.00 0.00 TIP3 H +ATOM 64214 H2 TIP3 13316 25.223 -35.268 -42.228 1.00 0.00 TIP3 H +ATOM 64215 OH2 TIP3 13317 26.255 -34.140 -34.146 1.00 0.00 TIP3 O +ATOM 64216 H1 TIP3 13317 26.317 -33.579 -33.346 1.00 0.00 TIP3 H +ATOM 64217 H2 TIP3 13317 26.934 -34.816 -34.034 1.00 0.00 TIP3 H +ATOM 64218 OH2 TIP3 13318 26.505 -38.059 -42.444 1.00 0.00 TIP3 O +ATOM 64219 H1 TIP3 13318 26.192 -37.454 -41.760 1.00 0.00 TIP3 H +ATOM 64220 H2 TIP3 13318 27.266 -37.609 -42.855 1.00 0.00 TIP3 H +ATOM 64221 OH2 TIP3 13319 23.561 -23.734 -45.304 1.00 0.00 TIP3 O +ATOM 64222 H1 TIP3 13319 23.699 -22.950 -45.877 1.00 0.00 TIP3 H +ATOM 64223 H2 TIP3 13319 23.226 -23.393 -44.445 1.00 0.00 TIP3 H +ATOM 64224 OH2 TIP3 13320 22.154 -36.963 -45.703 1.00 0.00 TIP3 O +ATOM 64225 H1 TIP3 13320 22.181 -36.050 -45.361 1.00 0.00 TIP3 H +ATOM 64226 H2 TIP3 13320 23.084 -37.209 -45.542 1.00 0.00 TIP3 H +ATOM 64227 OH2 TIP3 13321 32.441 -36.265 -33.283 1.00 0.00 TIP3 O +ATOM 64228 H1 TIP3 13321 31.511 -35.960 -33.411 1.00 0.00 TIP3 H +ATOM 64229 H2 TIP3 13321 32.707 -36.303 -34.219 1.00 0.00 TIP3 H +ATOM 64230 OH2 TIP3 13322 31.008 -32.451 -39.267 1.00 0.00 TIP3 O +ATOM 64231 H1 TIP3 13322 30.242 -32.915 -39.613 1.00 0.00 TIP3 H +ATOM 64232 H2 TIP3 13322 31.541 -33.122 -38.776 1.00 0.00 TIP3 H +ATOM 64233 OH2 TIP3 13323 20.297 -26.438 -46.572 1.00 0.00 TIP3 O +ATOM 64234 H1 TIP3 13323 21.067 -25.931 -46.292 1.00 0.00 TIP3 H +ATOM 64235 H2 TIP3 13323 20.769 -26.926 -47.286 1.00 0.00 TIP3 H +ATOM 64236 OH2 TIP3 13324 18.754 -33.856 -47.514 1.00 0.00 TIP3 O +ATOM 64237 H1 TIP3 13324 18.837 -32.890 -47.342 1.00 0.00 TIP3 H +ATOM 64238 H2 TIP3 13324 17.890 -33.947 -47.927 1.00 0.00 TIP3 H +ATOM 64239 OH2 TIP3 13325 32.106 -23.183 -37.650 1.00 0.00 TIP3 O +ATOM 64240 H1 TIP3 13325 32.042 -22.498 -38.344 1.00 0.00 TIP3 H +ATOM 64241 H2 TIP3 13325 33.067 -23.140 -37.463 1.00 0.00 TIP3 H +ATOM 64242 OH2 TIP3 13326 19.588 -38.950 -38.855 1.00 0.00 TIP3 O +ATOM 64243 H1 TIP3 13326 19.445 -39.012 -39.828 1.00 0.00 TIP3 H +ATOM 64244 H2 TIP3 13326 19.172 -39.772 -38.616 1.00 0.00 TIP3 H +ATOM 64245 OH2 TIP3 13327 17.812 -25.272 -43.275 1.00 0.00 TIP3 O +ATOM 64246 H1 TIP3 13327 17.558 -24.621 -42.623 1.00 0.00 TIP3 H +ATOM 64247 H2 TIP3 13327 18.781 -25.093 -43.251 1.00 0.00 TIP3 H +ATOM 64248 OH2 TIP3 13328 17.775 -22.395 -31.708 1.00 0.00 TIP3 O +ATOM 64249 H1 TIP3 13328 18.279 -22.572 -30.879 1.00 0.00 TIP3 H +ATOM 64250 H2 TIP3 13328 17.316 -23.258 -31.659 1.00 0.00 TIP3 H +ATOM 64251 OH2 TIP3 13329 22.488 -23.607 -29.778 1.00 0.00 TIP3 O +ATOM 64252 H1 TIP3 13329 23.230 -24.129 -29.454 1.00 0.00 TIP3 H +ATOM 64253 H2 TIP3 13329 22.386 -23.898 -30.701 1.00 0.00 TIP3 H +ATOM 64254 OH2 TIP3 13330 26.664 -24.005 -48.351 1.00 0.00 TIP3 O +ATOM 64255 H1 TIP3 13330 25.936 -24.663 -48.218 1.00 0.00 TIP3 H +ATOM 64256 H2 TIP3 13330 27.319 -24.653 -48.649 1.00 0.00 TIP3 H +ATOM 64257 OH2 TIP3 13331 28.875 -25.193 -30.959 1.00 0.00 TIP3 O +ATOM 64258 H1 TIP3 13331 28.663 -26.129 -30.759 1.00 0.00 TIP3 H +ATOM 64259 H2 TIP3 13331 29.704 -25.088 -30.450 1.00 0.00 TIP3 H +ATOM 64260 OH2 TIP3 13332 31.130 -24.317 -48.153 1.00 0.00 TIP3 O +ATOM 64261 H1 TIP3 13332 31.396 -25.115 -47.655 1.00 0.00 TIP3 H +ATOM 64262 H2 TIP3 13332 31.886 -24.191 -48.743 1.00 0.00 TIP3 H +ATOM 64263 OH2 TIP3 13333 17.656 -28.756 -30.389 1.00 0.00 TIP3 O +ATOM 64264 H1 TIP3 13333 17.747 -29.676 -30.666 1.00 0.00 TIP3 H +ATOM 64265 H2 TIP3 13333 16.927 -28.449 -30.958 1.00 0.00 TIP3 H +ATOM 64266 OH2 TIP3 13334 22.151 -29.339 -48.518 1.00 0.00 TIP3 O +ATOM 64267 H1 TIP3 13334 22.198 -29.181 -47.565 1.00 0.00 TIP3 H +ATOM 64268 H2 TIP3 13334 22.617 -28.549 -48.858 1.00 0.00 TIP3 H +ATOM 64269 OH2 TIP3 13335 24.360 -28.733 -30.998 1.00 0.00 TIP3 O +ATOM 64270 H1 TIP3 13335 24.040 -28.387 -31.854 1.00 0.00 TIP3 H +ATOM 64271 H2 TIP3 13335 24.397 -29.710 -31.145 1.00 0.00 TIP3 H +ATOM 64272 OH2 TIP3 13336 27.584 -27.298 -48.589 1.00 0.00 TIP3 O +ATOM 64273 H1 TIP3 13336 27.179 -27.184 -47.713 1.00 0.00 TIP3 H +ATOM 64274 H2 TIP3 13336 27.278 -28.211 -48.791 1.00 0.00 TIP3 H +ATOM 64275 OH2 TIP3 13337 30.007 -28.724 -34.176 1.00 0.00 TIP3 O +ATOM 64276 H1 TIP3 13337 30.811 -28.443 -33.679 1.00 0.00 TIP3 H +ATOM 64277 H2 TIP3 13337 29.399 -28.257 -33.580 1.00 0.00 TIP3 H +ATOM 64278 OH2 TIP3 13338 18.968 -31.478 -30.998 1.00 0.00 TIP3 O +ATOM 64279 H1 TIP3 13338 18.999 -32.424 -31.142 1.00 0.00 TIP3 H +ATOM 64280 H2 TIP3 13338 18.257 -31.452 -30.324 1.00 0.00 TIP3 H +ATOM 64281 OH2 TIP3 13339 23.872 -30.953 -45.761 1.00 0.00 TIP3 O +ATOM 64282 H1 TIP3 13339 22.992 -30.676 -45.427 1.00 0.00 TIP3 H +ATOM 64283 H2 TIP3 13339 23.640 -31.107 -46.696 1.00 0.00 TIP3 H +ATOM 64284 OH2 TIP3 13340 22.471 -32.583 -33.677 1.00 0.00 TIP3 O +ATOM 64285 H1 TIP3 13340 21.899 -31.851 -33.400 1.00 0.00 TIP3 H +ATOM 64286 H2 TIP3 13340 22.901 -32.186 -34.454 1.00 0.00 TIP3 H +ATOM 64287 OH2 TIP3 13341 24.306 -32.360 -47.893 1.00 0.00 TIP3 O +ATOM 64288 H1 TIP3 13341 24.150 -32.119 -48.826 1.00 0.00 TIP3 H +ATOM 64289 H2 TIP3 13341 25.220 -32.074 -47.708 1.00 0.00 TIP3 H +ATOM 64290 OH2 TIP3 13342 27.604 -29.948 -30.273 1.00 0.00 TIP3 O +ATOM 64291 H1 TIP3 13342 28.559 -29.942 -30.442 1.00 0.00 TIP3 H +ATOM 64292 H2 TIP3 13342 27.445 -30.752 -29.753 1.00 0.00 TIP3 H +ATOM 64293 OH2 TIP3 13343 33.563 -29.797 -48.355 1.00 0.00 TIP3 O +ATOM 64294 H1 TIP3 13343 33.448 -30.176 -49.244 1.00 0.00 TIP3 H +ATOM 64295 H2 TIP3 13343 33.760 -28.850 -48.556 1.00 0.00 TIP3 H +ATOM 64296 OH2 TIP3 13344 22.975 -35.147 -32.638 1.00 0.00 TIP3 O +ATOM 64297 H1 TIP3 13344 23.036 -35.838 -33.322 1.00 0.00 TIP3 H +ATOM 64298 H2 TIP3 13344 22.839 -34.328 -33.160 1.00 0.00 TIP3 H +ATOM 64299 OH2 TIP3 13345 23.344 -36.771 -35.031 1.00 0.00 TIP3 O +ATOM 64300 H1 TIP3 13345 23.815 -36.315 -35.758 1.00 0.00 TIP3 H +ATOM 64301 H2 TIP3 13345 22.433 -36.881 -35.393 1.00 0.00 TIP3 H +ATOM 64302 OH2 TIP3 13346 24.823 -31.258 -34.794 1.00 0.00 TIP3 O +ATOM 64303 H1 TIP3 13346 25.592 -31.425 -35.346 1.00 0.00 TIP3 H +ATOM 64304 H2 TIP3 13346 24.472 -30.431 -35.154 1.00 0.00 TIP3 H +ATOM 64305 OH2 TIP3 13347 29.197 -33.615 -29.861 1.00 0.00 TIP3 O +ATOM 64306 H1 TIP3 13347 29.460 -34.547 -29.940 1.00 0.00 TIP3 H +ATOM 64307 H2 TIP3 13347 30.045 -33.133 -29.822 1.00 0.00 TIP3 H +ATOM 64308 OH2 TIP3 13348 30.567 -31.247 -31.841 1.00 0.00 TIP3 O +ATOM 64309 H1 TIP3 13348 30.227 -30.364 -32.109 1.00 0.00 TIP3 H +ATOM 64310 H2 TIP3 13348 31.502 -30.957 -31.775 1.00 0.00 TIP3 H +ATOM 64311 OH2 TIP3 13349 21.340 -33.911 -30.697 1.00 0.00 TIP3 O +ATOM 64312 H1 TIP3 13349 20.578 -34.502 -30.851 1.00 0.00 TIP3 H +ATOM 64313 H2 TIP3 13349 22.005 -34.285 -31.308 1.00 0.00 TIP3 H +ATOM 64314 OH2 TIP3 13350 24.142 -39.290 -34.604 1.00 0.00 TIP3 O +ATOM 64315 H1 TIP3 13350 23.941 -38.333 -34.728 1.00 0.00 TIP3 H +ATOM 64316 H2 TIP3 13350 23.349 -39.656 -34.999 1.00 0.00 TIP3 H +ATOM 64317 OH2 TIP3 13351 25.358 -35.051 -31.034 1.00 0.00 TIP3 O +ATOM 64318 H1 TIP3 13351 25.058 -35.257 -30.123 1.00 0.00 TIP3 H +ATOM 64319 H2 TIP3 13351 24.551 -35.252 -31.542 1.00 0.00 TIP3 H +ATOM 64320 OH2 TIP3 13352 28.112 -35.805 -31.871 1.00 0.00 TIP3 O +ATOM 64321 H1 TIP3 13352 27.141 -35.815 -31.794 1.00 0.00 TIP3 H +ATOM 64322 H2 TIP3 13352 28.367 -36.438 -31.168 1.00 0.00 TIP3 H +ATOM 64323 OH2 TIP3 13353 29.702 -37.064 -30.016 1.00 0.00 TIP3 O +ATOM 64324 H1 TIP3 13353 29.662 -38.053 -30.077 1.00 0.00 TIP3 H +ATOM 64325 H2 TIP3 13353 29.371 -36.949 -29.103 1.00 0.00 TIP3 H +ATOM 64326 OH2 TIP3 13354 19.439 -36.041 -30.901 1.00 0.00 TIP3 O +ATOM 64327 H1 TIP3 13354 19.702 -36.784 -31.469 1.00 0.00 TIP3 H +ATOM 64328 H2 TIP3 13354 19.354 -36.453 -30.011 1.00 0.00 TIP3 H +ATOM 64329 OH2 TIP3 13355 24.214 40.014 -32.042 1.00 0.00 TIP3 O +ATOM 64330 H1 TIP3 13355 25.033 39.527 -31.967 1.00 0.00 TIP3 H +ATOM 64331 H2 TIP3 13355 24.224 40.360 -32.958 1.00 0.00 TIP3 H +ATOM 64332 OH2 TIP3 13356 23.820 -38.346 -30.192 1.00 0.00 TIP3 O +ATOM 64333 H1 TIP3 13356 24.524 -38.750 -30.721 1.00 0.00 TIP3 H +ATOM 64334 H2 TIP3 13356 24.106 -37.444 -30.033 1.00 0.00 TIP3 H +ATOM 64335 OH2 TIP3 13357 24.337 -21.719 -46.795 1.00 0.00 TIP3 O +ATOM 64336 H1 TIP3 13357 25.294 -21.561 -46.602 1.00 0.00 TIP3 H +ATOM 64337 H2 TIP3 13357 24.244 -21.292 -47.665 1.00 0.00 TIP3 H +ATOM 64338 OH2 TIP3 13358 17.635 -26.728 -47.270 1.00 0.00 TIP3 O +ATOM 64339 H1 TIP3 13358 18.579 -26.729 -46.966 1.00 0.00 TIP3 H +ATOM 64340 H2 TIP3 13358 17.725 -27.475 -47.904 1.00 0.00 TIP3 H +ATOM 64341 OH2 TIP3 13359 16.458 -21.514 -42.222 1.00 0.00 TIP3 O +ATOM 64342 H1 TIP3 13359 15.759 -22.058 -42.632 1.00 0.00 TIP3 H +ATOM 64343 H2 TIP3 13359 16.794 -22.136 -41.537 1.00 0.00 TIP3 H +ATOM 64344 OH2 TIP3 13360 17.263 -23.306 -40.337 1.00 0.00 TIP3 O +ATOM 64345 H1 TIP3 13360 16.983 -24.214 -40.145 1.00 0.00 TIP3 H +ATOM 64346 H2 TIP3 13360 17.563 -23.019 -39.458 1.00 0.00 TIP3 H +ATOM 64347 OH2 TIP3 13361 34.762 -22.505 -37.449 1.00 0.00 TIP3 O +ATOM 64348 H1 TIP3 13361 34.862 -22.449 -36.487 1.00 0.00 TIP3 H +ATOM 64349 H2 TIP3 13361 35.530 -21.996 -37.745 1.00 0.00 TIP3 H +ATOM 64350 OH2 TIP3 13362 34.393 -22.987 -34.442 1.00 0.00 TIP3 O +ATOM 64351 H1 TIP3 13362 33.911 -23.726 -34.874 1.00 0.00 TIP3 H +ATOM 64352 H2 TIP3 13362 34.878 -23.490 -33.765 1.00 0.00 TIP3 H +ATOM 64353 OH2 TIP3 13363 32.985 -27.248 -29.587 1.00 0.00 TIP3 O +ATOM 64354 H1 TIP3 13363 31.999 -27.271 -29.591 1.00 0.00 TIP3 H +ATOM 64355 H2 TIP3 13363 33.208 -26.361 -29.251 1.00 0.00 TIP3 H +ATOM 64356 OH2 TIP3 13364 34.147 -28.873 -44.402 1.00 0.00 TIP3 O +ATOM 64357 H1 TIP3 13364 35.023 -28.482 -44.181 1.00 0.00 TIP3 H +ATOM 64358 H2 TIP3 13364 34.122 -29.566 -43.711 1.00 0.00 TIP3 H +ATOM 64359 OH2 TIP3 13365 34.574 -31.065 -42.640 1.00 0.00 TIP3 O +ATOM 64360 H1 TIP3 13365 33.735 -31.289 -42.192 1.00 0.00 TIP3 H +ATOM 64361 H2 TIP3 13365 35.003 -30.557 -41.905 1.00 0.00 TIP3 H +ATOM 64362 OH2 TIP3 13366 34.364 -28.134 -37.361 1.00 0.00 TIP3 O +ATOM 64363 H1 TIP3 13366 34.979 -28.563 -37.994 1.00 0.00 TIP3 H +ATOM 64364 H2 TIP3 13366 34.409 -27.222 -37.692 1.00 0.00 TIP3 H +ATOM 64365 OH2 TIP3 13367 32.841 -25.228 -35.250 1.00 0.00 TIP3 O +ATOM 64366 H1 TIP3 13367 32.149 -24.941 -34.633 1.00 0.00 TIP3 H +ATOM 64367 H2 TIP3 13367 32.293 -25.624 -35.960 1.00 0.00 TIP3 H +ATOM 64368 OH2 TIP3 13368 34.577 -31.011 -46.010 1.00 0.00 TIP3 O +ATOM 64369 H1 TIP3 13368 34.178 -30.656 -46.827 1.00 0.00 TIP3 H +ATOM 64370 H2 TIP3 13368 34.676 -30.224 -45.439 1.00 0.00 TIP3 H +ATOM 64371 OH2 TIP3 13369 33.266 -33.640 -47.647 1.00 0.00 TIP3 O +ATOM 64372 H1 TIP3 13369 33.321 -33.038 -48.397 1.00 0.00 TIP3 H +ATOM 64373 H2 TIP3 13369 33.018 -34.504 -48.007 1.00 0.00 TIP3 H +ATOM 64374 OH2 TIP3 13370 32.281 -32.341 -41.900 1.00 0.00 TIP3 O +ATOM 64375 H1 TIP3 13370 32.239 -33.306 -41.953 1.00 0.00 TIP3 H +ATOM 64376 H2 TIP3 13370 32.087 -32.150 -40.963 1.00 0.00 TIP3 H +ATOM 64377 OH2 TIP3 13371 17.362 -30.251 -37.858 1.00 0.00 TIP3 O +ATOM 64378 H1 TIP3 13371 17.526 -30.348 -38.822 1.00 0.00 TIP3 H +ATOM 64379 H2 TIP3 13371 18.251 -30.457 -37.499 1.00 0.00 TIP3 H +ATOM 64380 OH2 TIP3 13372 33.216 -30.423 -32.202 1.00 0.00 TIP3 O +ATOM 64381 H1 TIP3 13372 33.862 -31.142 -32.083 1.00 0.00 TIP3 H +ATOM 64382 H2 TIP3 13372 33.760 -29.608 -32.207 1.00 0.00 TIP3 H +ATOM 64383 OH2 TIP3 13373 34.793 -32.552 -31.574 1.00 0.00 TIP3 O +ATOM 64384 H1 TIP3 13373 33.884 -32.892 -31.721 1.00 0.00 TIP3 H +ATOM 64385 H2 TIP3 13373 35.331 -33.358 -31.665 1.00 0.00 TIP3 H +ATOM 64386 OH2 TIP3 13374 32.529 -36.164 -47.970 1.00 0.00 TIP3 O +ATOM 64387 H1 TIP3 13374 33.200 -36.723 -47.495 1.00 0.00 TIP3 H +ATOM 64388 H2 TIP3 13374 31.693 -36.580 -47.748 1.00 0.00 TIP3 H +ATOM 64389 OH2 TIP3 13375 31.946 -34.771 -43.510 1.00 0.00 TIP3 O +ATOM 64390 H1 TIP3 13375 32.280 -35.678 -43.332 1.00 0.00 TIP3 H +ATOM 64391 H2 TIP3 13375 32.782 -34.354 -43.787 1.00 0.00 TIP3 H +ATOM 64392 OH2 TIP3 13376 32.619 -34.184 -38.012 1.00 0.00 TIP3 O +ATOM 64393 H1 TIP3 13376 33.586 -34.002 -38.060 1.00 0.00 TIP3 H +ATOM 64394 H2 TIP3 13376 32.509 -34.125 -37.047 1.00 0.00 TIP3 H +ATOM 64395 OH2 TIP3 13377 32.690 -33.494 -35.275 1.00 0.00 TIP3 O +ATOM 64396 H1 TIP3 13377 31.809 -33.178 -34.974 1.00 0.00 TIP3 H +ATOM 64397 H2 TIP3 13377 33.152 -32.648 -35.474 1.00 0.00 TIP3 H +ATOM 64398 OH2 TIP3 13378 17.038 -35.109 -31.766 1.00 0.00 TIP3 O +ATOM 64399 H1 TIP3 13378 17.943 -35.294 -31.448 1.00 0.00 TIP3 H +ATOM 64400 H2 TIP3 13378 16.524 -35.850 -31.410 1.00 0.00 TIP3 H +ATOM 64401 OH2 TIP3 13379 35.183 -39.487 -29.869 1.00 0.00 TIP3 O +ATOM 64402 H1 TIP3 13379 35.103 -40.288 -30.419 1.00 0.00 TIP3 H +ATOM 64403 H2 TIP3 13379 34.828 -38.816 -30.485 1.00 0.00 TIP3 H +ATOM 64404 OH2 TIP3 13380 32.634 -37.448 -43.447 1.00 0.00 TIP3 O +ATOM 64405 H1 TIP3 13380 32.938 -37.866 -42.611 1.00 0.00 TIP3 H +ATOM 64406 H2 TIP3 13380 32.131 -38.166 -43.890 1.00 0.00 TIP3 H +ATOM 64407 OH2 TIP3 13381 18.145 -36.669 -38.878 1.00 0.00 TIP3 O +ATOM 64408 H1 TIP3 13381 18.578 -37.491 -38.554 1.00 0.00 TIP3 H +ATOM 64409 H2 TIP3 13381 18.728 -35.995 -38.482 1.00 0.00 TIP3 H +ATOM 64410 OH2 TIP3 13382 16.449 -33.686 -37.816 1.00 0.00 TIP3 O +ATOM 64411 H1 TIP3 13382 17.034 -33.922 -38.561 1.00 0.00 TIP3 H +ATOM 64412 H2 TIP3 13382 16.927 -32.902 -37.507 1.00 0.00 TIP3 H +ATOM 64413 OH2 TIP3 13383 34.544 -37.445 -31.558 1.00 0.00 TIP3 O +ATOM 64414 H1 TIP3 13383 33.632 -37.060 -31.546 1.00 0.00 TIP3 H +ATOM 64415 H2 TIP3 13383 34.414 -37.898 -32.416 1.00 0.00 TIP3 H +ATOM 64416 OH2 TIP3 13384 34.567 -37.442 -46.787 1.00 0.00 TIP3 O +ATOM 64417 H1 TIP3 13384 34.949 -38.145 -47.363 1.00 0.00 TIP3 H +ATOM 64418 H2 TIP3 13384 35.268 -36.767 -46.789 1.00 0.00 TIP3 H +ATOM 64419 OH2 TIP3 13385 16.521 -37.617 -43.749 1.00 0.00 TIP3 O +ATOM 64420 H1 TIP3 13385 15.594 -37.370 -43.940 1.00 0.00 TIP3 H +ATOM 64421 H2 TIP3 13385 16.950 -37.429 -44.608 1.00 0.00 TIP3 H +ATOM 64422 OH2 TIP3 13386 31.545 -22.474 -41.789 1.00 0.00 TIP3 O +ATOM 64423 H1 TIP3 13386 32.234 -22.743 -42.422 1.00 0.00 TIP3 H +ATOM 64424 H2 TIP3 13386 32.029 -21.925 -41.154 1.00 0.00 TIP3 H +ATOM 64425 OH2 TIP3 13387 16.977 -38.431 -35.573 1.00 0.00 TIP3 O +ATOM 64426 H1 TIP3 13387 16.475 -38.668 -34.797 1.00 0.00 TIP3 H +ATOM 64427 H2 TIP3 13387 16.349 -37.921 -36.125 1.00 0.00 TIP3 H +ATOM 64428 OH2 TIP3 13388 19.013 -25.795 -31.413 1.00 0.00 TIP3 O +ATOM 64429 H1 TIP3 13388 18.237 -25.296 -31.732 1.00 0.00 TIP3 H +ATOM 64430 H2 TIP3 13388 18.858 -25.508 -30.484 1.00 0.00 TIP3 H +ATOM 64431 OH2 TIP3 13389 21.899 -24.540 -34.984 1.00 0.00 TIP3 O +ATOM 64432 H1 TIP3 13389 21.623 -23.654 -35.267 1.00 0.00 TIP3 H +ATOM 64433 H2 TIP3 13389 22.827 -24.498 -35.295 1.00 0.00 TIP3 H +ATOM 64434 OH2 TIP3 13390 26.214 -23.138 -32.127 1.00 0.00 TIP3 O +ATOM 64435 H1 TIP3 13390 26.334 -23.486 -31.216 1.00 0.00 TIP3 H +ATOM 64436 H2 TIP3 13390 27.117 -22.821 -32.352 1.00 0.00 TIP3 H +ATOM 64437 OH2 TIP3 13391 28.504 -21.837 -32.795 1.00 0.00 TIP3 O +ATOM 64438 H1 TIP3 13391 29.246 -22.406 -33.038 1.00 0.00 TIP3 H +ATOM 64439 H2 TIP3 13391 28.863 -21.411 -31.988 1.00 0.00 TIP3 H +ATOM 64440 OH2 TIP3 13392 33.355 -38.905 -33.565 1.00 0.00 TIP3 O +ATOM 64441 H1 TIP3 13392 32.507 -38.627 -33.964 1.00 0.00 TIP3 H +ATOM 64442 H2 TIP3 13392 33.322 -39.856 -33.740 1.00 0.00 TIP3 H +ATOM 64443 OH2 TIP3 13393 19.318 -21.346 -35.041 1.00 0.00 TIP3 O +ATOM 64444 H1 TIP3 13393 18.601 -20.796 -35.404 1.00 0.00 TIP3 H +ATOM 64445 H2 TIP3 13393 19.033 -21.516 -34.132 1.00 0.00 TIP3 H +ATOM 64446 OH2 TIP3 13394 21.812 -21.743 -35.984 1.00 0.00 TIP3 O +ATOM 64447 H1 TIP3 13394 20.924 -21.567 -35.587 1.00 0.00 TIP3 H +ATOM 64448 H2 TIP3 13394 21.760 -21.148 -36.750 1.00 0.00 TIP3 H +ATOM 64449 OH2 TIP3 13395 26.491 -21.865 -36.737 1.00 0.00 TIP3 O +ATOM 64450 H1 TIP3 13395 26.022 -21.337 -37.407 1.00 0.00 TIP3 H +ATOM 64451 H2 TIP3 13395 26.635 -21.198 -36.030 1.00 0.00 TIP3 H +ATOM 64452 OH2 TIP3 13396 28.765 -23.064 -35.695 1.00 0.00 TIP3 O +ATOM 64453 H1 TIP3 13396 27.946 -22.753 -36.117 1.00 0.00 TIP3 H +ATOM 64454 H2 TIP3 13396 29.296 -22.261 -35.790 1.00 0.00 TIP3 H +ATOM 64455 OH2 TIP3 13397 31.394 -21.443 -35.536 1.00 0.00 TIP3 O +ATOM 64456 H1 TIP3 13397 31.318 -20.493 -35.784 1.00 0.00 TIP3 H +ATOM 64457 H2 TIP3 13397 31.554 -21.843 -36.415 1.00 0.00 TIP3 H +ATOM 64458 OH2 TIP3 13398 18.800 -22.632 -38.024 1.00 0.00 TIP3 O +ATOM 64459 H1 TIP3 13398 18.714 -23.127 -37.186 1.00 0.00 TIP3 H +ATOM 64460 H2 TIP3 13398 19.597 -23.070 -38.432 1.00 0.00 TIP3 H +ATOM 64461 OH2 TIP3 13399 20.895 -23.799 -38.993 1.00 0.00 TIP3 O +ATOM 64462 H1 TIP3 13399 20.721 -24.715 -39.317 1.00 0.00 TIP3 H +ATOM 64463 H2 TIP3 13399 21.857 -23.787 -38.906 1.00 0.00 TIP3 H +ATOM 64464 OH2 TIP3 13400 23.564 -23.462 -38.575 1.00 0.00 TIP3 O +ATOM 64465 H1 TIP3 13400 23.598 -24.411 -38.810 1.00 0.00 TIP3 H +ATOM 64466 H2 TIP3 13400 23.499 -23.519 -37.605 1.00 0.00 TIP3 H +ATOM 64467 OH2 TIP3 13401 26.809 -37.888 -39.558 1.00 0.00 TIP3 O +ATOM 64468 H1 TIP3 13401 26.214 -38.541 -39.131 1.00 0.00 TIP3 H +ATOM 64469 H2 TIP3 13401 27.503 -38.480 -39.899 1.00 0.00 TIP3 H +ATOM 64470 OH2 TIP3 13402 32.023 -39.011 -39.108 1.00 0.00 TIP3 O +ATOM 64471 H1 TIP3 13402 32.699 -39.053 -39.833 1.00 0.00 TIP3 H +ATOM 64472 H2 TIP3 13402 31.218 -39.389 -39.507 1.00 0.00 TIP3 H +ATOM 64473 OH2 TIP3 13403 33.769 -38.533 -41.103 1.00 0.00 TIP3 O +ATOM 64474 H1 TIP3 13403 34.435 -39.136 -41.468 1.00 0.00 TIP3 H +ATOM 64475 H2 TIP3 13403 34.297 -37.708 -40.961 1.00 0.00 TIP3 H +ATOM 64476 OH2 TIP3 13404 19.223 -39.236 -41.498 1.00 0.00 TIP3 O +ATOM 64477 H1 TIP3 13404 18.504 -39.432 -42.116 1.00 0.00 TIP3 H +ATOM 64478 H2 TIP3 13404 19.749 -40.054 -41.579 1.00 0.00 TIP3 H +ATOM 64479 OH2 TIP3 13405 18.388 -38.443 -45.518 1.00 0.00 TIP3 O +ATOM 64480 H1 TIP3 13405 18.563 -38.528 -46.478 1.00 0.00 TIP3 H +ATOM 64481 H2 TIP3 13405 17.480 -38.746 -45.447 1.00 0.00 TIP3 H +ATOM 64482 OH2 TIP3 13406 23.633 -38.964 -41.768 1.00 0.00 TIP3 O +ATOM 64483 H1 TIP3 13406 24.582 -38.894 -41.956 1.00 0.00 TIP3 H +ATOM 64484 H2 TIP3 13406 23.718 -39.493 -40.979 1.00 0.00 TIP3 H +ATOM 64485 OH2 TIP3 13407 29.346 -39.145 -39.999 1.00 0.00 TIP3 O +ATOM 64486 H1 TIP3 13407 29.394 -39.086 -40.966 1.00 0.00 TIP3 H +ATOM 64487 H2 TIP3 13407 29.207 -40.105 -39.895 1.00 0.00 TIP3 H +ATOM 64488 OH2 TIP3 13408 30.772 -39.204 -44.465 1.00 0.00 TIP3 O +ATOM 64489 H1 TIP3 13408 29.968 -38.660 -44.517 1.00 0.00 TIP3 H +ATOM 64490 H2 TIP3 13408 30.450 -40.107 -44.325 1.00 0.00 TIP3 H +ATOM 64491 OH2 TIP3 13409 18.070 -23.307 -45.022 1.00 0.00 TIP3 O +ATOM 64492 H1 TIP3 13409 17.280 -23.488 -45.537 1.00 0.00 TIP3 H +ATOM 64493 H2 TIP3 13409 17.932 -22.422 -44.675 1.00 0.00 TIP3 H +ATOM 64494 OH2 TIP3 13410 19.875 -37.492 -47.451 1.00 0.00 TIP3 O +ATOM 64495 H1 TIP3 13410 20.450 -38.088 -47.960 1.00 0.00 TIP3 H +ATOM 64496 H2 TIP3 13410 20.474 -37.235 -46.727 1.00 0.00 TIP3 H +ATOM 64497 OH2 TIP3 13411 25.027 -37.189 -44.884 1.00 0.00 TIP3 O +ATOM 64498 H1 TIP3 13411 25.160 -37.826 -44.155 1.00 0.00 TIP3 H +ATOM 64499 H2 TIP3 13411 24.844 -36.365 -44.395 1.00 0.00 TIP3 H +ATOM 64500 OH2 TIP3 13412 26.894 -22.124 -46.519 1.00 0.00 TIP3 O +ATOM 64501 H1 TIP3 13412 27.846 -22.006 -46.683 1.00 0.00 TIP3 H +ATOM 64502 H2 TIP3 13412 26.701 -22.748 -47.259 1.00 0.00 TIP3 H +ATOM 64503 OH2 TIP3 13413 33.531 -22.696 -43.733 1.00 0.00 TIP3 O +ATOM 64504 H1 TIP3 13413 33.310 -23.482 -44.289 1.00 0.00 TIP3 H +ATOM 64505 H2 TIP3 13413 33.383 -21.956 -44.363 1.00 0.00 TIP3 H +ATOM 64506 OH2 TIP3 13414 19.121 -38.635 -32.095 1.00 0.00 TIP3 O +ATOM 64507 H1 TIP3 13414 18.790 -39.461 -31.695 1.00 0.00 TIP3 H +ATOM 64508 H2 TIP3 13414 20.033 -38.719 -31.755 1.00 0.00 TIP3 H +ATOM 64509 OH2 TIP3 13415 21.223 -39.154 -30.347 1.00 0.00 TIP3 O +ATOM 64510 H1 TIP3 13415 22.124 -39.350 -30.689 1.00 0.00 TIP3 H +ATOM 64511 H2 TIP3 13415 20.756 -40.015 -30.305 1.00 0.00 TIP3 H +ATOM 64512 OH2 TIP3 13416 19.889 -22.347 -47.837 1.00 0.00 TIP3 O +ATOM 64513 H1 TIP3 13416 19.471 -22.300 -46.966 1.00 0.00 TIP3 H +ATOM 64514 H2 TIP3 13416 20.493 -23.103 -47.724 1.00 0.00 TIP3 H +ATOM 64515 OH2 TIP3 13417 29.719 40.573 -30.278 1.00 0.00 TIP3 O +ATOM 64516 H1 TIP3 13417 29.597 39.867 -29.604 1.00 0.00 TIP3 H +ATOM 64517 H2 TIP3 13417 30.516 40.241 -30.715 1.00 0.00 TIP3 H +ATOM 64518 OH2 TIP3 13418 32.780 -23.936 -31.718 1.00 0.00 TIP3 O +ATOM 64519 H1 TIP3 13418 31.977 -24.096 -32.257 1.00 0.00 TIP3 H +ATOM 64520 H2 TIP3 13418 32.628 -23.003 -31.477 1.00 0.00 TIP3 H +ATOM 64521 OH2 TIP3 13419 38.457 -31.100 -36.644 1.00 0.00 TIP3 O +ATOM 64522 H1 TIP3 13419 38.557 -31.842 -36.002 1.00 0.00 TIP3 H +ATOM 64523 H2 TIP3 13419 39.254 -30.590 -36.454 1.00 0.00 TIP3 H +ATOM 64524 OH2 TIP3 13420 39.090 -27.046 -37.884 1.00 0.00 TIP3 O +ATOM 64525 H1 TIP3 13420 38.947 -27.804 -38.500 1.00 0.00 TIP3 H +ATOM 64526 H2 TIP3 13420 40.007 -26.814 -38.088 1.00 0.00 TIP3 H +ATOM 64527 OH2 TIP3 13421 36.043 -33.242 -42.773 1.00 0.00 TIP3 O +ATOM 64528 H1 TIP3 13421 35.613 -32.355 -42.697 1.00 0.00 TIP3 H +ATOM 64529 H2 TIP3 13421 35.378 -33.697 -43.304 1.00 0.00 TIP3 H +ATOM 64530 OH2 TIP3 13422 36.916 -30.963 -40.464 1.00 0.00 TIP3 O +ATOM 64531 H1 TIP3 13422 37.121 -31.821 -40.060 1.00 0.00 TIP3 H +ATOM 64532 H2 TIP3 13422 37.523 -30.873 -41.204 1.00 0.00 TIP3 H +ATOM 64533 OH2 TIP3 13423 37.365 -33.461 -39.451 1.00 0.00 TIP3 O +ATOM 64534 H1 TIP3 13423 38.068 -33.984 -39.031 1.00 0.00 TIP3 H +ATOM 64535 H2 TIP3 13423 37.494 -33.723 -40.379 1.00 0.00 TIP3 H +ATOM 64536 OH2 TIP3 13424 39.589 -36.768 -36.138 1.00 0.00 TIP3 O +ATOM 64537 H1 TIP3 13424 39.271 -36.372 -36.975 1.00 0.00 TIP3 H +ATOM 64538 H2 TIP3 13424 38.883 -36.535 -35.509 1.00 0.00 TIP3 H +ATOM 64539 OH2 TIP3 13425 39.040 -35.430 -38.279 1.00 0.00 TIP3 O +ATOM 64540 H1 TIP3 13425 39.493 -34.710 -37.762 1.00 0.00 TIP3 H +ATOM 64541 H2 TIP3 13425 39.701 -35.602 -38.977 1.00 0.00 TIP3 H +ATOM 64542 OH2 TIP3 13426 36.554 -27.631 -44.331 1.00 0.00 TIP3 O +ATOM 64543 H1 TIP3 13426 36.453 -27.252 -45.211 1.00 0.00 TIP3 H +ATOM 64544 H2 TIP3 13426 36.758 -26.882 -43.742 1.00 0.00 TIP3 H +ATOM 64545 OH2 TIP3 13427 38.889 -30.674 -33.859 1.00 0.00 TIP3 O +ATOM 64546 H1 TIP3 13427 39.071 -30.000 -33.181 1.00 0.00 TIP3 H +ATOM 64547 H2 TIP3 13427 37.955 -30.506 -34.061 1.00 0.00 TIP3 H +ATOM 64548 OH2 TIP3 13428 39.841 -30.848 -43.679 1.00 0.00 TIP3 O +ATOM 64549 H1 TIP3 13428 39.656 -30.025 -44.194 1.00 0.00 TIP3 H +ATOM 64550 H2 TIP3 13428 39.210 -31.461 -44.048 1.00 0.00 TIP3 H +ATOM 64551 OH2 TIP3 13429 35.971 -28.511 -34.806 1.00 0.00 TIP3 O +ATOM 64552 H1 TIP3 13429 35.554 -28.579 -35.688 1.00 0.00 TIP3 H +ATOM 64553 H2 TIP3 13429 36.127 -29.459 -34.625 1.00 0.00 TIP3 H +ATOM 64554 OH2 TIP3 13430 35.813 -25.740 -38.067 1.00 0.00 TIP3 O +ATOM 64555 H1 TIP3 13430 36.757 -25.939 -38.102 1.00 0.00 TIP3 H +ATOM 64556 H2 TIP3 13430 35.748 -24.926 -37.565 1.00 0.00 TIP3 H +ATOM 64557 OH2 TIP3 13431 38.838 -23.247 -41.854 1.00 0.00 TIP3 O +ATOM 64558 H1 TIP3 13431 39.062 -23.433 -40.911 1.00 0.00 TIP3 H +ATOM 64559 H2 TIP3 13431 37.885 -23.414 -41.793 1.00 0.00 TIP3 H +ATOM 64560 OH2 TIP3 13432 38.271 -27.105 -33.826 1.00 0.00 TIP3 O +ATOM 64561 H1 TIP3 13432 38.572 -27.547 -33.003 1.00 0.00 TIP3 H +ATOM 64562 H2 TIP3 13432 37.495 -27.617 -34.118 1.00 0.00 TIP3 H +ATOM 64563 OH2 TIP3 13433 38.631 -33.425 -34.987 1.00 0.00 TIP3 O +ATOM 64564 H1 TIP3 13433 38.777 -33.094 -34.098 1.00 0.00 TIP3 H +ATOM 64565 H2 TIP3 13433 38.314 -34.327 -34.823 1.00 0.00 TIP3 H +ATOM 64566 OH2 TIP3 13434 35.340 -36.365 -41.050 1.00 0.00 TIP3 O +ATOM 64567 H1 TIP3 13434 36.012 -36.377 -40.338 1.00 0.00 TIP3 H +ATOM 64568 H2 TIP3 13434 35.801 -36.733 -41.824 1.00 0.00 TIP3 H +ATOM 64569 OH2 TIP3 13435 36.686 -35.600 -45.655 1.00 0.00 TIP3 O +ATOM 64570 H1 TIP3 13435 37.160 -35.010 -46.268 1.00 0.00 TIP3 H +ATOM 64571 H2 TIP3 13435 35.958 -35.008 -45.378 1.00 0.00 TIP3 H +ATOM 64572 OH2 TIP3 13436 38.350 -34.448 -41.938 1.00 0.00 TIP3 O +ATOM 64573 H1 TIP3 13436 37.475 -34.356 -42.354 1.00 0.00 TIP3 H +ATOM 64574 H2 TIP3 13436 38.637 -35.339 -42.186 1.00 0.00 TIP3 H +ATOM 64575 OH2 TIP3 13437 38.874 -28.633 -31.681 1.00 0.00 TIP3 O +ATOM 64576 H1 TIP3 13437 39.497 -28.416 -30.995 1.00 0.00 TIP3 H +ATOM 64577 H2 TIP3 13437 38.053 -28.614 -31.138 1.00 0.00 TIP3 H +ATOM 64578 OH2 TIP3 13438 -40.723 -37.323 -42.379 1.00 0.00 TIP3 O +ATOM 64579 H1 TIP3 13438 -40.889 -38.282 -42.352 1.00 0.00 TIP3 H +ATOM 64580 H2 TIP3 13438 -39.849 -37.259 -42.786 1.00 0.00 TIP3 H +ATOM 64581 OH2 TIP3 13439 39.095 -29.360 -39.179 1.00 0.00 TIP3 O +ATOM 64582 H1 TIP3 13439 39.842 -29.429 -39.789 1.00 0.00 TIP3 H +ATOM 64583 H2 TIP3 13439 39.181 -30.141 -38.594 1.00 0.00 TIP3 H +ATOM 64584 OH2 TIP3 13440 36.183 -30.939 -33.734 1.00 0.00 TIP3 O +ATOM 64585 H1 TIP3 13440 36.349 -31.421 -32.909 1.00 0.00 TIP3 H +ATOM 64586 H2 TIP3 13440 35.577 -31.544 -34.210 1.00 0.00 TIP3 H +ATOM 64587 OH2 TIP3 13441 36.927 -31.507 -46.903 1.00 0.00 TIP3 O +ATOM 64588 H1 TIP3 13441 37.704 -30.908 -46.754 1.00 0.00 TIP3 H +ATOM 64589 H2 TIP3 13441 36.212 -30.854 -46.830 1.00 0.00 TIP3 H +ATOM 64590 OH2 TIP3 13442 37.841 -36.227 -34.148 1.00 0.00 TIP3 O +ATOM 64591 H1 TIP3 13442 36.945 -35.898 -34.357 1.00 0.00 TIP3 H +ATOM 64592 H2 TIP3 13442 37.682 -37.124 -33.828 1.00 0.00 TIP3 H +ATOM 64593 OH2 TIP3 13443 37.564 -24.456 -35.799 1.00 0.00 TIP3 O +ATOM 64594 H1 TIP3 13443 37.702 -25.416 -35.734 1.00 0.00 TIP3 H +ATOM 64595 H2 TIP3 13443 37.776 -24.174 -34.904 1.00 0.00 TIP3 H +ATOM 64596 OH2 TIP3 13444 38.943 -28.591 -44.891 1.00 0.00 TIP3 O +ATOM 64597 H1 TIP3 13444 37.983 -28.730 -44.912 1.00 0.00 TIP3 H +ATOM 64598 H2 TIP3 13444 39.162 -28.631 -45.845 1.00 0.00 TIP3 H +ATOM 64599 OH2 TIP3 13445 39.093 -26.356 -46.681 1.00 0.00 TIP3 O +ATOM 64600 H1 TIP3 13445 39.947 -25.988 -46.424 1.00 0.00 TIP3 H +ATOM 64601 H2 TIP3 13445 39.539 -27.025 -47.259 1.00 0.00 TIP3 H +ATOM 64602 OH2 TIP3 13446 37.642 -33.916 -47.576 1.00 0.00 TIP3 O +ATOM 64603 H1 TIP3 13446 37.608 -32.967 -47.290 1.00 0.00 TIP3 H +ATOM 64604 H2 TIP3 13446 36.734 -34.034 -47.882 1.00 0.00 TIP3 H +ATOM 64605 OH2 TIP3 13447 38.460 -38.948 -38.811 1.00 0.00 TIP3 O +ATOM 64606 H1 TIP3 13447 38.347 -38.953 -39.791 1.00 0.00 TIP3 H +ATOM 64607 H2 TIP3 13447 38.124 -39.809 -38.627 1.00 0.00 TIP3 H +ATOM 64608 OH2 TIP3 13448 37.171 -25.308 -42.704 1.00 0.00 TIP3 O +ATOM 64609 H1 TIP3 13448 36.402 -24.715 -42.707 1.00 0.00 TIP3 H +ATOM 64610 H2 TIP3 13448 37.799 -24.841 -43.215 1.00 0.00 TIP3 H +ATOM 64611 OH2 TIP3 13449 36.614 -22.428 -31.451 1.00 0.00 TIP3 O +ATOM 64612 H1 TIP3 13449 37.192 -22.632 -30.683 1.00 0.00 TIP3 H +ATOM 64613 H2 TIP3 13449 36.211 -23.314 -31.587 1.00 0.00 TIP3 H +ATOM 64614 OH2 TIP3 13450 36.539 -28.748 -30.380 1.00 0.00 TIP3 O +ATOM 64615 H1 TIP3 13450 36.663 -29.665 -30.691 1.00 0.00 TIP3 H +ATOM 64616 H2 TIP3 13450 35.798 -28.464 -30.951 1.00 0.00 TIP3 H +ATOM 64617 OH2 TIP3 13451 37.490 -31.448 -30.987 1.00 0.00 TIP3 O +ATOM 64618 H1 TIP3 13451 37.851 -32.325 -31.145 1.00 0.00 TIP3 H +ATOM 64619 H2 TIP3 13451 37.242 -31.511 -30.053 1.00 0.00 TIP3 H +ATOM 64620 OH2 TIP3 13452 38.270 -35.899 -30.947 1.00 0.00 TIP3 O +ATOM 64621 H1 TIP3 13452 38.651 -36.555 -31.557 1.00 0.00 TIP3 H +ATOM 64622 H2 TIP3 13452 38.625 -36.112 -30.059 1.00 0.00 TIP3 H +ATOM 64623 OH2 TIP3 13453 36.504 -26.757 -47.243 1.00 0.00 TIP3 O +ATOM 64624 H1 TIP3 13453 37.468 -26.769 -47.038 1.00 0.00 TIP3 H +ATOM 64625 H2 TIP3 13453 36.511 -27.479 -47.926 1.00 0.00 TIP3 H +ATOM 64626 OH2 TIP3 13454 35.408 -21.537 -42.306 1.00 0.00 TIP3 O +ATOM 64627 H1 TIP3 13454 34.600 -21.976 -42.671 1.00 0.00 TIP3 H +ATOM 64628 H2 TIP3 13454 35.593 -22.100 -41.529 1.00 0.00 TIP3 H +ATOM 64629 OH2 TIP3 13455 36.221 -23.366 -40.386 1.00 0.00 TIP3 O +ATOM 64630 H1 TIP3 13455 35.817 -24.231 -40.175 1.00 0.00 TIP3 H +ATOM 64631 H2 TIP3 13455 36.386 -23.019 -39.487 1.00 0.00 TIP3 H +ATOM 64632 OH2 TIP3 13456 36.189 -30.344 -37.811 1.00 0.00 TIP3 O +ATOM 64633 H1 TIP3 13456 36.299 -30.330 -38.795 1.00 0.00 TIP3 H +ATOM 64634 H2 TIP3 13456 37.119 -30.461 -37.529 1.00 0.00 TIP3 H +ATOM 64635 OH2 TIP3 13457 35.793 -34.995 -31.707 1.00 0.00 TIP3 O +ATOM 64636 H1 TIP3 13457 36.731 -35.212 -31.536 1.00 0.00 TIP3 H +ATOM 64637 H2 TIP3 13457 35.289 -35.790 -31.484 1.00 0.00 TIP3 H +ATOM 64638 OH2 TIP3 13458 36.884 -36.732 -38.818 1.00 0.00 TIP3 O +ATOM 64639 H1 TIP3 13458 37.425 -37.515 -38.604 1.00 0.00 TIP3 H +ATOM 64640 H2 TIP3 13458 37.549 -36.050 -38.574 1.00 0.00 TIP3 H +ATOM 64641 OH2 TIP3 13459 35.320 -33.712 -37.806 1.00 0.00 TIP3 O +ATOM 64642 H1 TIP3 13459 35.887 -33.917 -38.579 1.00 0.00 TIP3 H +ATOM 64643 H2 TIP3 13459 35.749 -32.873 -37.563 1.00 0.00 TIP3 H +ATOM 64644 OH2 TIP3 13460 35.617 -37.339 -43.672 1.00 0.00 TIP3 O +ATOM 64645 H1 TIP3 13460 34.695 -37.220 -43.939 1.00 0.00 TIP3 H +ATOM 64646 H2 TIP3 13460 36.112 -36.929 -44.409 1.00 0.00 TIP3 H +ATOM 64647 OH2 TIP3 13461 35.874 -38.322 -35.486 1.00 0.00 TIP3 O +ATOM 64648 H1 TIP3 13461 35.295 -38.747 -34.858 1.00 0.00 TIP3 H +ATOM 64649 H2 TIP3 13461 35.249 -37.934 -36.138 1.00 0.00 TIP3 H +ATOM 64650 OH2 TIP3 13462 37.900 -25.652 -31.236 1.00 0.00 TIP3 O +ATOM 64651 H1 TIP3 13462 37.137 -25.430 -31.794 1.00 0.00 TIP3 H +ATOM 64652 H2 TIP3 13462 37.506 -25.654 -30.367 1.00 0.00 TIP3 H +ATOM 64653 OH2 TIP3 13463 38.170 -21.213 -34.938 1.00 0.00 TIP3 O +ATOM 64654 H1 TIP3 13463 37.416 -20.937 -35.483 1.00 0.00 TIP3 H +ATOM 64655 H2 TIP3 13463 37.807 -21.622 -34.148 1.00 0.00 TIP3 H +ATOM 64656 OH2 TIP3 13464 37.499 -22.595 -37.976 1.00 0.00 TIP3 O +ATOM 64657 H1 TIP3 13464 37.466 -23.128 -37.157 1.00 0.00 TIP3 H +ATOM 64658 H2 TIP3 13464 38.292 -22.996 -38.392 1.00 0.00 TIP3 H +ATOM 64659 OH2 TIP3 13465 39.278 -24.045 -39.224 1.00 0.00 TIP3 O +ATOM 64660 H1 TIP3 13465 39.352 -25.001 -39.051 1.00 0.00 TIP3 H +ATOM 64661 H2 TIP3 13465 40.152 -23.829 -38.840 1.00 0.00 TIP3 H +ATOM 64662 OH2 TIP3 13466 37.947 -39.318 -41.423 1.00 0.00 TIP3 O +ATOM 64663 H1 TIP3 13466 37.337 -39.452 -42.157 1.00 0.00 TIP3 H +ATOM 64664 H2 TIP3 13466 38.616 -40.021 -41.497 1.00 0.00 TIP3 H +ATOM 64665 OH2 TIP3 13467 37.288 -38.572 -45.482 1.00 0.00 TIP3 O +ATOM 64666 H1 TIP3 13467 37.400 -38.515 -46.450 1.00 0.00 TIP3 H +ATOM 64667 H2 TIP3 13467 36.331 -38.658 -45.370 1.00 0.00 TIP3 H +ATOM 64668 OH2 TIP3 13468 36.582 -23.391 -44.828 1.00 0.00 TIP3 O +ATOM 64669 H1 TIP3 13468 35.932 -23.468 -45.560 1.00 0.00 TIP3 H +ATOM 64670 H2 TIP3 13468 36.557 -22.417 -44.755 1.00 0.00 TIP3 H +ATOM 64671 OH2 TIP3 13469 38.793 -37.507 -47.396 1.00 0.00 TIP3 O +ATOM 64672 H1 TIP3 13469 39.393 -38.116 -47.829 1.00 0.00 TIP3 H +ATOM 64673 H2 TIP3 13469 39.324 -37.183 -46.651 1.00 0.00 TIP3 H +ATOM 64674 OH2 TIP3 13470 38.003 -38.577 -32.034 1.00 0.00 TIP3 O +ATOM 64675 H1 TIP3 13470 37.769 -39.495 -31.774 1.00 0.00 TIP3 H +ATOM 64676 H2 TIP3 13470 38.958 -38.715 -31.983 1.00 0.00 TIP3 H +ATOM 64677 OH2 TIP3 13471 38.492 -22.605 -47.844 1.00 0.00 TIP3 O +ATOM 64678 H1 TIP3 13471 38.381 -22.104 -47.021 1.00 0.00 TIP3 H +ATOM 64679 H2 TIP3 13471 39.386 -22.984 -47.814 1.00 0.00 TIP3 H +ATOM 64680 OH2 TIP3 13472 -28.155 -11.163 -41.733 1.00 0.00 TIP3 O +ATOM 64681 H1 TIP3 13472 -28.244 -10.182 -41.724 1.00 0.00 TIP3 H +ATOM 64682 H2 TIP3 13472 -28.918 -11.417 -42.285 1.00 0.00 TIP3 H +ATOM 64683 OH2 TIP3 13473 -29.276 -12.014 -38.231 1.00 0.00 TIP3 O +ATOM 64684 H1 TIP3 13473 -29.343 -12.607 -37.466 1.00 0.00 TIP3 H +ATOM 64685 H2 TIP3 13473 -29.768 -12.489 -38.926 1.00 0.00 TIP3 H +ATOM 64686 OH2 TIP3 13474 -36.927 -12.280 -36.720 1.00 0.00 TIP3 O +ATOM 64687 H1 TIP3 13474 -36.944 -12.959 -36.016 1.00 0.00 TIP3 H +ATOM 64688 H2 TIP3 13474 -36.213 -11.713 -36.411 1.00 0.00 TIP3 H +ATOM 64689 OH2 TIP3 13475 -25.661 -9.064 -39.906 1.00 0.00 TIP3 O +ATOM 64690 H1 TIP3 13475 -26.131 -9.733 -39.397 1.00 0.00 TIP3 H +ATOM 64691 H2 TIP3 13475 -25.678 -8.303 -39.298 1.00 0.00 TIP3 H +ATOM 64692 OH2 TIP3 13476 -36.086 -7.849 -38.246 1.00 0.00 TIP3 O +ATOM 64693 H1 TIP3 13476 -36.281 -8.803 -38.333 1.00 0.00 TIP3 H +ATOM 64694 H2 TIP3 13476 -35.105 -7.927 -38.134 1.00 0.00 TIP3 H +ATOM 64695 OH2 TIP3 13477 -39.315 -14.328 -42.767 1.00 0.00 TIP3 O +ATOM 64696 H1 TIP3 13477 -39.668 -13.413 -42.719 1.00 0.00 TIP3 H +ATOM 64697 H2 TIP3 13477 -40.070 -14.833 -43.081 1.00 0.00 TIP3 H +ATOM 64698 OH2 TIP3 13478 -38.608 -12.005 -40.401 1.00 0.00 TIP3 O +ATOM 64699 H1 TIP3 13478 -38.424 -12.924 -40.104 1.00 0.00 TIP3 H +ATOM 64700 H2 TIP3 13478 -38.098 -11.957 -41.217 1.00 0.00 TIP3 H +ATOM 64701 OH2 TIP3 13479 -28.497 -3.795 -39.670 1.00 0.00 TIP3 O +ATOM 64702 H1 TIP3 13479 -27.896 -4.505 -40.005 1.00 0.00 TIP3 H +ATOM 64703 H2 TIP3 13479 -28.851 -4.262 -38.897 1.00 0.00 TIP3 H +ATOM 64704 OH2 TIP3 13480 -31.004 -9.749 -37.558 1.00 0.00 TIP3 O +ATOM 64705 H1 TIP3 13480 -30.682 -10.105 -38.400 1.00 0.00 TIP3 H +ATOM 64706 H2 TIP3 13480 -30.166 -9.348 -37.249 1.00 0.00 TIP3 H +ATOM 64707 OH2 TIP3 13481 -22.391 -17.884 -37.042 1.00 0.00 TIP3 O +ATOM 64708 H1 TIP3 13481 -22.198 -17.322 -36.258 1.00 0.00 TIP3 H +ATOM 64709 H2 TIP3 13481 -21.771 -17.495 -37.675 1.00 0.00 TIP3 H +ATOM 64710 OH2 TIP3 13482 -27.780 -15.047 -37.314 1.00 0.00 TIP3 O +ATOM 64711 H1 TIP3 13482 -27.469 -15.965 -37.261 1.00 0.00 TIP3 H +ATOM 64712 H2 TIP3 13482 -27.736 -14.796 -38.256 1.00 0.00 TIP3 H +ATOM 64713 OH2 TIP3 13483 -34.788 -16.997 -40.205 1.00 0.00 TIP3 O +ATOM 64714 H1 TIP3 13483 -34.551 -16.201 -40.725 1.00 0.00 TIP3 H +ATOM 64715 H2 TIP3 13483 -35.046 -17.597 -40.933 1.00 0.00 TIP3 H +ATOM 64716 OH2 TIP3 13484 -26.387 -17.010 -41.902 1.00 0.00 TIP3 O +ATOM 64717 H1 TIP3 13484 -25.842 -17.183 -41.111 1.00 0.00 TIP3 H +ATOM 64718 H2 TIP3 13484 -25.981 -16.267 -42.360 1.00 0.00 TIP3 H +ATOM 64719 OH2 TIP3 13485 -37.958 -14.534 -39.527 1.00 0.00 TIP3 O +ATOM 64720 H1 TIP3 13485 -37.389 -15.139 -39.029 1.00 0.00 TIP3 H +ATOM 64721 H2 TIP3 13485 -37.886 -14.938 -40.407 1.00 0.00 TIP3 H +ATOM 64722 OH2 TIP3 13486 -32.964 -13.011 -40.090 1.00 0.00 TIP3 O +ATOM 64723 H1 TIP3 13486 -32.243 -13.567 -39.767 1.00 0.00 TIP3 H +ATOM 64724 H2 TIP3 13486 -33.407 -13.642 -40.694 1.00 0.00 TIP3 H +ATOM 64725 OH2 TIP3 13487 -21.953 -16.530 -34.717 1.00 0.00 TIP3 O +ATOM 64726 H1 TIP3 13487 -22.525 -15.746 -34.891 1.00 0.00 TIP3 H +ATOM 64727 H2 TIP3 13487 -21.907 -16.527 -33.754 1.00 0.00 TIP3 H +ATOM 64728 OH2 TIP3 13488 -35.771 -18.105 -36.173 1.00 0.00 TIP3 O +ATOM 64729 H1 TIP3 13488 -36.045 -17.516 -36.913 1.00 0.00 TIP3 H +ATOM 64730 H2 TIP3 13488 -36.437 -17.867 -35.486 1.00 0.00 TIP3 H +ATOM 64731 OH2 TIP3 13489 -28.287 -8.636 -42.661 1.00 0.00 TIP3 O +ATOM 64732 H1 TIP3 13489 -28.798 -8.889 -43.444 1.00 0.00 TIP3 H +ATOM 64733 H2 TIP3 13489 -28.737 -7.772 -42.518 1.00 0.00 TIP3 H +ATOM 64734 OH2 TIP3 13490 -33.264 -10.428 -35.903 1.00 0.00 TIP3 O +ATOM 64735 H1 TIP3 13490 -33.953 -9.737 -35.836 1.00 0.00 TIP3 H +ATOM 64736 H2 TIP3 13490 -32.553 -9.904 -36.346 1.00 0.00 TIP3 H +ATOM 64737 OH2 TIP3 13491 -25.186 -17.519 -39.641 1.00 0.00 TIP3 O +ATOM 64738 H1 TIP3 13491 -25.242 -18.384 -39.234 1.00 0.00 TIP3 H +ATOM 64739 H2 TIP3 13491 -24.410 -17.141 -39.192 1.00 0.00 TIP3 H +ATOM 64740 OH2 TIP3 13492 -36.169 -16.274 -38.054 1.00 0.00 TIP3 O +ATOM 64741 H1 TIP3 13492 -35.582 -15.537 -37.790 1.00 0.00 TIP3 H +ATOM 64742 H2 TIP3 13492 -35.686 -16.629 -38.848 1.00 0.00 TIP3 H +ATOM 64743 OH2 TIP3 13493 -34.810 -8.427 -35.144 1.00 0.00 TIP3 O +ATOM 64744 H1 TIP3 13493 -34.797 -7.487 -35.432 1.00 0.00 TIP3 H +ATOM 64745 H2 TIP3 13493 -35.701 -8.445 -34.718 1.00 0.00 TIP3 H +ATOM 64746 OH2 TIP3 13494 -38.796 -8.796 -44.324 1.00 0.00 TIP3 O +ATOM 64747 H1 TIP3 13494 -38.952 -8.478 -45.215 1.00 0.00 TIP3 H +ATOM 64748 H2 TIP3 13494 -38.635 -7.990 -43.805 1.00 0.00 TIP3 H +ATOM 64749 OH2 TIP3 13495 -25.065 -7.073 -37.481 1.00 0.00 TIP3 O +ATOM 64750 H1 TIP3 13495 -26.058 -7.060 -37.456 1.00 0.00 TIP3 H +ATOM 64751 H2 TIP3 13495 -24.927 -6.198 -37.882 1.00 0.00 TIP3 H +ATOM 64752 OH2 TIP3 13496 -24.817 -18.871 -36.184 1.00 0.00 TIP3 O +ATOM 64753 H1 TIP3 13496 -25.519 -18.222 -36.320 1.00 0.00 TIP3 H +ATOM 64754 H2 TIP3 13496 -24.069 -18.486 -36.695 1.00 0.00 TIP3 H +ATOM 64755 OH2 TIP3 13497 -31.892 -20.813 -38.781 1.00 0.00 TIP3 O +ATOM 64756 H1 TIP3 13497 -32.136 -21.757 -38.690 1.00 0.00 TIP3 H +ATOM 64757 H2 TIP3 13497 -32.712 -20.409 -38.408 1.00 0.00 TIP3 H +ATOM 64758 OH2 TIP3 13498 -26.670 -5.363 -40.855 1.00 0.00 TIP3 O +ATOM 64759 H1 TIP3 13498 -26.501 -6.087 -41.487 1.00 0.00 TIP3 H +ATOM 64760 H2 TIP3 13498 -26.394 -4.594 -41.383 1.00 0.00 TIP3 H +ATOM 64761 OH2 TIP3 13499 -25.556 -7.454 -42.454 1.00 0.00 TIP3 O +ATOM 64762 H1 TIP3 13499 -25.937 -8.101 -43.065 1.00 0.00 TIP3 H +ATOM 64763 H2 TIP3 13499 -25.585 -7.938 -41.618 1.00 0.00 TIP3 H +ATOM 64764 OH2 TIP3 13500 -23.989 -8.949 -33.874 1.00 0.00 TIP3 O +ATOM 64765 H1 TIP3 13500 -23.912 -9.589 -34.618 1.00 0.00 TIP3 H +ATOM 64766 H2 TIP3 13500 -23.988 -8.098 -34.351 1.00 0.00 TIP3 H +ATOM 64767 OH2 TIP3 13501 -29.543 -11.989 -44.232 1.00 0.00 TIP3 O +ATOM 64768 H1 TIP3 13501 -30.225 -11.359 -44.572 1.00 0.00 TIP3 H +ATOM 64769 H2 TIP3 13501 -28.812 -11.831 -44.850 1.00 0.00 TIP3 H +ATOM 64770 OH2 TIP3 13502 -29.441 -13.331 -47.174 1.00 0.00 TIP3 O +ATOM 64771 H1 TIP3 13502 -28.759 -13.396 -46.487 1.00 0.00 TIP3 H +ATOM 64772 H2 TIP3 13502 -29.143 -14.042 -47.756 1.00 0.00 TIP3 H +ATOM 64773 OH2 TIP3 13503 -22.128 -12.533 -35.942 1.00 0.00 TIP3 O +ATOM 64774 H1 TIP3 13503 -22.786 -11.815 -35.898 1.00 0.00 TIP3 H +ATOM 64775 H2 TIP3 13503 -21.619 -12.262 -36.727 1.00 0.00 TIP3 H +ATOM 64776 OH2 TIP3 13504 -26.059 -11.790 -43.283 1.00 0.00 TIP3 O +ATOM 64777 H1 TIP3 13504 -26.830 -11.540 -42.713 1.00 0.00 TIP3 H +ATOM 64778 H2 TIP3 13504 -25.602 -12.447 -42.727 1.00 0.00 TIP3 H +ATOM 64779 OH2 TIP3 13505 -26.131 -13.586 -34.107 1.00 0.00 TIP3 O +ATOM 64780 H1 TIP3 13505 -26.149 -12.764 -33.593 1.00 0.00 TIP3 H +ATOM 64781 H2 TIP3 13505 -26.757 -13.311 -34.809 1.00 0.00 TIP3 H +ATOM 64782 OH2 TIP3 13506 -34.568 -11.108 -41.312 1.00 0.00 TIP3 O +ATOM 64783 H1 TIP3 13506 -34.806 -11.498 -42.193 1.00 0.00 TIP3 H +ATOM 64784 H2 TIP3 13506 -33.857 -11.735 -41.022 1.00 0.00 TIP3 H +ATOM 64785 OH2 TIP3 13507 -33.318 -7.989 -38.551 1.00 0.00 TIP3 O +ATOM 64786 H1 TIP3 13507 -33.124 -8.142 -39.484 1.00 0.00 TIP3 H +ATOM 64787 H2 TIP3 13507 -32.389 -7.887 -38.254 1.00 0.00 TIP3 H +ATOM 64788 OH2 TIP3 13508 -34.191 -12.324 -37.656 1.00 0.00 TIP3 O +ATOM 64789 H1 TIP3 13508 -33.654 -12.320 -38.483 1.00 0.00 TIP3 H +ATOM 64790 H2 TIP3 13508 -33.729 -11.652 -37.120 1.00 0.00 TIP3 H +ATOM 64791 OH2 TIP3 13509 -27.623 -6.765 -36.931 1.00 0.00 TIP3 O +ATOM 64792 H1 TIP3 13509 -28.084 -6.114 -36.389 1.00 0.00 TIP3 H +ATOM 64793 H2 TIP3 13509 -27.993 -7.600 -36.570 1.00 0.00 TIP3 H +ATOM 64794 OH2 TIP3 13510 -33.264 -8.048 -32.968 1.00 0.00 TIP3 O +ATOM 64795 H1 TIP3 13510 -33.625 -7.265 -32.473 1.00 0.00 TIP3 H +ATOM 64796 H2 TIP3 13510 -33.861 -7.984 -33.747 1.00 0.00 TIP3 H +ATOM 64797 OH2 TIP3 13511 -27.178 -12.536 -45.625 1.00 0.00 TIP3 O +ATOM 64798 H1 TIP3 13511 -26.640 -12.354 -44.816 1.00 0.00 TIP3 H +ATOM 64799 H2 TIP3 13511 -26.703 -12.043 -46.339 1.00 0.00 TIP3 H +ATOM 64800 OH2 TIP3 13512 -36.335 -11.763 -33.847 1.00 0.00 TIP3 O +ATOM 64801 H1 TIP3 13512 -36.433 -11.178 -33.071 1.00 0.00 TIP3 H +ATOM 64802 H2 TIP3 13512 -37.307 -11.798 -34.047 1.00 0.00 TIP3 H +ATOM 64803 OH2 TIP3 13513 -29.181 -5.477 -42.135 1.00 0.00 TIP3 O +ATOM 64804 H1 TIP3 13513 -29.227 -5.560 -41.173 1.00 0.00 TIP3 H +ATOM 64805 H2 TIP3 13513 -30.099 -5.253 -42.341 1.00 0.00 TIP3 H +ATOM 64806 OH2 TIP3 13514 -34.910 -6.116 -32.237 1.00 0.00 TIP3 O +ATOM 64807 H1 TIP3 13514 -34.985 -5.845 -33.171 1.00 0.00 TIP3 H +ATOM 64808 H2 TIP3 13514 -35.829 -5.935 -31.956 1.00 0.00 TIP3 H +ATOM 64809 OH2 TIP3 13515 -23.439 -20.824 -45.658 1.00 0.00 TIP3 O +ATOM 64810 H1 TIP3 13515 -24.406 -20.751 -45.500 1.00 0.00 TIP3 H +ATOM 64811 H2 TIP3 13515 -23.264 -20.001 -46.145 1.00 0.00 TIP3 H +ATOM 64812 OH2 TIP3 13516 -35.548 -12.008 -43.686 1.00 0.00 TIP3 O +ATOM 64813 H1 TIP3 13516 -35.834 -11.313 -44.316 1.00 0.00 TIP3 H +ATOM 64814 H2 TIP3 13516 -36.070 -12.771 -43.968 1.00 0.00 TIP3 H +ATOM 64815 OH2 TIP3 13517 -22.377 -6.432 -47.468 1.00 0.00 TIP3 O +ATOM 64816 H1 TIP3 13517 -22.169 -5.550 -47.116 1.00 0.00 TIP3 H +ATOM 64817 H2 TIP3 13517 -21.513 -6.837 -47.235 1.00 0.00 TIP3 H +ATOM 64818 OH2 TIP3 13518 -39.217 -9.631 -34.867 1.00 0.00 TIP3 O +ATOM 64819 H1 TIP3 13518 -39.823 -9.592 -35.620 1.00 0.00 TIP3 H +ATOM 64820 H2 TIP3 13518 -39.373 -10.553 -34.615 1.00 0.00 TIP3 H +ATOM 64821 OH2 TIP3 13519 -39.025 -6.659 -38.253 1.00 0.00 TIP3 O +ATOM 64822 H1 TIP3 13519 -38.273 -7.038 -37.788 1.00 0.00 TIP3 H +ATOM 64823 H2 TIP3 13519 -39.448 -6.199 -37.500 1.00 0.00 TIP3 H +ATOM 64824 OH2 TIP3 13520 -21.436 -6.300 -32.703 1.00 0.00 TIP3 O +ATOM 64825 H1 TIP3 13520 -21.497 -7.272 -32.557 1.00 0.00 TIP3 H +ATOM 64826 H2 TIP3 13520 -22.359 -6.028 -32.530 1.00 0.00 TIP3 H +ATOM 64827 OH2 TIP3 13521 -30.440 -6.703 -33.441 1.00 0.00 TIP3 O +ATOM 64828 H1 TIP3 13521 -30.417 -5.824 -32.987 1.00 0.00 TIP3 H +ATOM 64829 H2 TIP3 13521 -31.334 -7.033 -33.268 1.00 0.00 TIP3 H +ATOM 64830 OH2 TIP3 13522 -29.948 -2.946 -43.774 1.00 0.00 TIP3 O +ATOM 64831 H1 TIP3 13522 -30.128 -3.031 -44.720 1.00 0.00 TIP3 H +ATOM 64832 H2 TIP3 13522 -30.012 -1.994 -43.597 1.00 0.00 TIP3 H +ATOM 64833 OH2 TIP3 13523 -36.372 -4.059 -41.903 1.00 0.00 TIP3 O +ATOM 64834 H1 TIP3 13523 -36.263 -4.413 -40.998 1.00 0.00 TIP3 H +ATOM 64835 H2 TIP3 13523 -37.272 -4.348 -42.106 1.00 0.00 TIP3 H +ATOM 64836 OH2 TIP3 13524 -26.941 -3.703 -46.712 1.00 0.00 TIP3 O +ATOM 64837 H1 TIP3 13524 -26.484 -4.465 -47.136 1.00 0.00 TIP3 H +ATOM 64838 H2 TIP3 13524 -26.939 -3.970 -45.768 1.00 0.00 TIP3 H +ATOM 64839 OH2 TIP3 13525 -27.317 -3.742 -43.998 1.00 0.00 TIP3 O +ATOM 64840 H1 TIP3 13525 -28.282 -3.742 -43.794 1.00 0.00 TIP3 H +ATOM 64841 H2 TIP3 13525 -27.043 -4.469 -43.412 1.00 0.00 TIP3 H +ATOM 64842 OH2 TIP3 13526 -24.290 -14.760 -31.854 1.00 0.00 TIP3 O +ATOM 64843 H1 TIP3 13526 -24.787 -14.305 -32.554 1.00 0.00 TIP3 H +ATOM 64844 H2 TIP3 13526 -24.273 -15.663 -32.199 1.00 0.00 TIP3 H +ATOM 64845 OH2 TIP3 13527 -37.084 -8.385 -33.873 1.00 0.00 TIP3 O +ATOM 64846 H1 TIP3 13527 -37.040 -8.604 -32.927 1.00 0.00 TIP3 H +ATOM 64847 H2 TIP3 13527 -37.994 -8.694 -34.119 1.00 0.00 TIP3 H +ATOM 64848 OH2 TIP3 13528 -34.409 -19.830 -37.987 1.00 0.00 TIP3 O +ATOM 64849 H1 TIP3 13528 -35.323 -19.970 -38.336 1.00 0.00 TIP3 H +ATOM 64850 H2 TIP3 13528 -34.582 -19.059 -37.419 1.00 0.00 TIP3 H +ATOM 64851 OH2 TIP3 13529 -29.756 -20.132 -34.531 1.00 0.00 TIP3 O +ATOM 64852 H1 TIP3 13529 -29.510 -20.775 -33.857 1.00 0.00 TIP3 H +ATOM 64853 H2 TIP3 13529 -30.747 -20.228 -34.502 1.00 0.00 TIP3 H +ATOM 64854 OH2 TIP3 13530 -26.617 -16.343 -33.812 1.00 0.00 TIP3 O +ATOM 64855 H1 TIP3 13530 -27.070 -16.534 -32.958 1.00 0.00 TIP3 H +ATOM 64856 H2 TIP3 13530 -26.654 -15.372 -33.889 1.00 0.00 TIP3 H +ATOM 64857 OH2 TIP3 13531 -25.734 -11.511 -47.690 1.00 0.00 TIP3 O +ATOM 64858 H1 TIP3 13531 -25.829 -11.673 -48.663 1.00 0.00 TIP3 H +ATOM 64859 H2 TIP3 13531 -24.888 -11.040 -47.719 1.00 0.00 TIP3 H +ATOM 64860 OH2 TIP3 13532 -30.184 -17.579 -47.288 1.00 0.00 TIP3 O +ATOM 64861 H1 TIP3 13532 -30.484 -17.669 -46.365 1.00 0.00 TIP3 H +ATOM 64862 H2 TIP3 13532 -30.481 -18.445 -47.622 1.00 0.00 TIP3 H +ATOM 64863 OH2 TIP3 13533 -34.317 -14.847 -36.631 1.00 0.00 TIP3 O +ATOM 64864 H1 TIP3 13533 -35.093 -14.883 -36.041 1.00 0.00 TIP3 H +ATOM 64865 H2 TIP3 13533 -34.428 -13.977 -37.074 1.00 0.00 TIP3 H +ATOM 64866 OH2 TIP3 13534 -34.336 -14.803 -41.819 1.00 0.00 TIP3 O +ATOM 64867 H1 TIP3 13534 -35.298 -14.959 -41.950 1.00 0.00 TIP3 H +ATOM 64868 H2 TIP3 13534 -33.983 -15.034 -42.703 1.00 0.00 TIP3 H +ATOM 64869 OH2 TIP3 13535 -28.753 -14.065 -42.976 1.00 0.00 TIP3 O +ATOM 64870 H1 TIP3 13535 -29.230 -13.346 -43.457 1.00 0.00 TIP3 H +ATOM 64871 H2 TIP3 13535 -28.227 -14.443 -43.698 1.00 0.00 TIP3 H +ATOM 64872 OH2 TIP3 13536 -29.883 -14.005 -31.625 1.00 0.00 TIP3 O +ATOM 64873 H1 TIP3 13536 -30.331 -14.825 -31.312 1.00 0.00 TIP3 H +ATOM 64874 H2 TIP3 13536 -29.022 -14.069 -31.165 1.00 0.00 TIP3 H +ATOM 64875 OH2 TIP3 13537 -27.712 -14.703 -40.210 1.00 0.00 TIP3 O +ATOM 64876 H1 TIP3 13537 -28.113 -14.130 -40.901 1.00 0.00 TIP3 H +ATOM 64877 H2 TIP3 13537 -27.756 -15.510 -40.773 1.00 0.00 TIP3 H +ATOM 64878 OH2 TIP3 13538 -36.671 -14.673 -35.013 1.00 0.00 TIP3 O +ATOM 64879 H1 TIP3 13538 -36.722 -14.248 -34.149 1.00 0.00 TIP3 H +ATOM 64880 H2 TIP3 13538 -37.190 -15.484 -34.841 1.00 0.00 TIP3 H +ATOM 64881 OH2 TIP3 13539 -33.388 -17.254 -48.159 1.00 0.00 TIP3 O +ATOM 64882 H1 TIP3 13539 -33.829 -17.672 -47.391 1.00 0.00 TIP3 H +ATOM 64883 H2 TIP3 13539 -34.108 -16.800 -48.603 1.00 0.00 TIP3 H +ATOM 64884 OH2 TIP3 13540 -39.662 -16.952 -40.694 1.00 0.00 TIP3 O +ATOM 64885 H1 TIP3 13540 -39.189 -17.547 -40.073 1.00 0.00 TIP3 H +ATOM 64886 H2 TIP3 13540 -39.965 -17.593 -41.365 1.00 0.00 TIP3 H +ATOM 64887 OH2 TIP3 13541 -38.773 -16.664 -45.584 1.00 0.00 TIP3 O +ATOM 64888 H1 TIP3 13541 -38.263 -16.156 -46.258 1.00 0.00 TIP3 H +ATOM 64889 H2 TIP3 13541 -39.480 -16.065 -45.357 1.00 0.00 TIP3 H +ATOM 64890 OH2 TIP3 13542 -28.634 -13.189 -35.681 1.00 0.00 TIP3 O +ATOM 64891 H1 TIP3 13542 -28.225 -13.883 -36.234 1.00 0.00 TIP3 H +ATOM 64892 H2 TIP3 13542 -29.101 -13.706 -34.998 1.00 0.00 TIP3 H +ATOM 64893 OH2 TIP3 13543 -32.061 -17.402 -40.793 1.00 0.00 TIP3 O +ATOM 64894 H1 TIP3 13543 -32.923 -17.150 -40.416 1.00 0.00 TIP3 H +ATOM 64895 H2 TIP3 13543 -31.436 -17.349 -40.062 1.00 0.00 TIP3 H +ATOM 64896 OH2 TIP3 13544 -36.962 -15.653 -41.957 1.00 0.00 TIP3 O +ATOM 64897 H1 TIP3 13544 -37.863 -15.443 -42.280 1.00 0.00 TIP3 H +ATOM 64898 H2 TIP3 13544 -36.799 -16.507 -42.385 1.00 0.00 TIP3 H +ATOM 64899 OH2 TIP3 13545 -33.560 -15.617 -44.358 1.00 0.00 TIP3 O +ATOM 64900 H1 TIP3 13545 -32.587 -15.570 -44.146 1.00 0.00 TIP3 H +ATOM 64901 H2 TIP3 13545 -33.663 -14.902 -45.010 1.00 0.00 TIP3 H +ATOM 64902 OH2 TIP3 13546 -27.302 -18.111 -37.399 1.00 0.00 TIP3 O +ATOM 64903 H1 TIP3 13546 -28.057 -18.035 -36.773 1.00 0.00 TIP3 H +ATOM 64904 H2 TIP3 13546 -27.686 -18.557 -38.180 1.00 0.00 TIP3 H +ATOM 64905 OH2 TIP3 13547 -34.618 -14.514 -46.736 1.00 0.00 TIP3 O +ATOM 64906 H1 TIP3 13547 -35.166 -14.831 -47.464 1.00 0.00 TIP3 H +ATOM 64907 H2 TIP3 13547 -33.840 -14.183 -47.219 1.00 0.00 TIP3 H +ATOM 64908 OH2 TIP3 13548 -24.149 -2.376 -31.266 1.00 0.00 TIP3 O +ATOM 64909 H1 TIP3 13548 -23.973 -1.960 -32.136 1.00 0.00 TIP3 H +ATOM 64910 H2 TIP3 13548 -23.484 -1.934 -30.713 1.00 0.00 TIP3 H +ATOM 64911 OH2 TIP3 13549 -36.496 -9.907 -31.660 1.00 0.00 TIP3 O +ATOM 64912 H1 TIP3 13549 -35.829 -9.583 -31.020 1.00 0.00 TIP3 H +ATOM 64913 H2 TIP3 13549 -37.299 -9.832 -31.100 1.00 0.00 TIP3 H +ATOM 64914 OH2 TIP3 13550 -30.528 -14.415 -38.882 1.00 0.00 TIP3 O +ATOM 64915 H1 TIP3 13550 -30.069 -14.916 -39.565 1.00 0.00 TIP3 H +ATOM 64916 H2 TIP3 13550 -30.755 -15.017 -38.166 1.00 0.00 TIP3 H +ATOM 64917 OH2 TIP3 13551 -35.489 -18.293 -42.485 1.00 0.00 TIP3 O +ATOM 64918 H1 TIP3 13551 -35.875 -19.190 -42.453 1.00 0.00 TIP3 H +ATOM 64919 H2 TIP3 13551 -34.710 -18.407 -43.040 1.00 0.00 TIP3 H +ATOM 64920 OH2 TIP3 13552 -31.914 -16.114 -36.498 1.00 0.00 TIP3 O +ATOM 64921 H1 TIP3 13552 -32.757 -15.612 -36.436 1.00 0.00 TIP3 H +ATOM 64922 H2 TIP3 13552 -31.389 -15.746 -35.762 1.00 0.00 TIP3 H +ATOM 64923 OH2 TIP3 13553 -31.317 -10.293 -44.948 1.00 0.00 TIP3 O +ATOM 64924 H1 TIP3 13553 -32.246 -10.466 -45.208 1.00 0.00 TIP3 H +ATOM 64925 H2 TIP3 13553 -31.446 -9.713 -44.155 1.00 0.00 TIP3 H +ATOM 64926 OH2 TIP3 13554 -24.094 -10.669 -36.008 1.00 0.00 TIP3 O +ATOM 64927 H1 TIP3 13554 -23.567 -10.185 -36.671 1.00 0.00 TIP3 H +ATOM 64928 H2 TIP3 13554 -24.969 -10.694 -36.448 1.00 0.00 TIP3 H +ATOM 64929 OH2 TIP3 13555 -27.502 -17.063 -46.701 1.00 0.00 TIP3 O +ATOM 64930 H1 TIP3 13555 -28.462 -16.918 -46.748 1.00 0.00 TIP3 H +ATOM 64931 H2 TIP3 13555 -27.162 -16.255 -46.246 1.00 0.00 TIP3 H +ATOM 64932 OH2 TIP3 13556 -29.951 -9.607 -33.600 1.00 0.00 TIP3 O +ATOM 64933 H1 TIP3 13556 -30.113 -10.038 -32.756 1.00 0.00 TIP3 H +ATOM 64934 H2 TIP3 13556 -30.072 -8.669 -33.412 1.00 0.00 TIP3 H +ATOM 64935 OH2 TIP3 13557 -26.750 -15.171 -45.078 1.00 0.00 TIP3 O +ATOM 64936 H1 TIP3 13557 -25.919 -15.299 -44.572 1.00 0.00 TIP3 H +ATOM 64937 H2 TIP3 13557 -26.627 -14.310 -45.513 1.00 0.00 TIP3 H +ATOM 64938 OH2 TIP3 13558 -36.213 -10.452 -39.063 1.00 0.00 TIP3 O +ATOM 64939 H1 TIP3 13558 -35.511 -10.634 -39.721 1.00 0.00 TIP3 H +ATOM 64940 H2 TIP3 13558 -36.217 -11.308 -38.578 1.00 0.00 TIP3 H +ATOM 64941 OH2 TIP3 13559 -29.183 -8.512 -46.053 1.00 0.00 TIP3 O +ATOM 64942 H1 TIP3 13559 -29.399 -7.717 -45.527 1.00 0.00 TIP3 H +ATOM 64943 H2 TIP3 13559 -29.848 -9.111 -45.648 1.00 0.00 TIP3 H +ATOM 64944 OH2 TIP3 13560 -38.869 -12.289 -33.881 1.00 0.00 TIP3 O +ATOM 64945 H1 TIP3 13560 -38.959 -12.601 -32.959 1.00 0.00 TIP3 H +ATOM 64946 H2 TIP3 13560 -39.758 -12.534 -34.207 1.00 0.00 TIP3 H +ATOM 64947 OH2 TIP3 13561 -32.195 -12.471 -31.680 1.00 0.00 TIP3 O +ATOM 64948 H1 TIP3 13561 -32.497 -13.018 -32.425 1.00 0.00 TIP3 H +ATOM 64949 H2 TIP3 13561 -31.305 -12.870 -31.553 1.00 0.00 TIP3 H +ATOM 64950 OH2 TIP3 13562 -27.523 -7.203 -33.617 1.00 0.00 TIP3 O +ATOM 64951 H1 TIP3 13562 -28.437 -6.996 -33.867 1.00 0.00 TIP3 H +ATOM 64952 H2 TIP3 13562 -27.552 -6.900 -32.684 1.00 0.00 TIP3 H +ATOM 64953 OH2 TIP3 13563 -21.848 -15.041 -45.249 1.00 0.00 TIP3 O +ATOM 64954 H1 TIP3 13563 -22.436 -15.292 -45.988 1.00 0.00 TIP3 H +ATOM 64955 H2 TIP3 13563 -21.779 -14.082 -45.454 1.00 0.00 TIP3 H +ATOM 64956 OH2 TIP3 13564 -21.816 -9.066 -32.420 1.00 0.00 TIP3 O +ATOM 64957 H1 TIP3 13564 -22.741 -9.003 -32.784 1.00 0.00 TIP3 H +ATOM 64958 H2 TIP3 13564 -21.317 -9.282 -33.243 1.00 0.00 TIP3 H +ATOM 64959 OH2 TIP3 13565 -24.002 -6.221 -45.055 1.00 0.00 TIP3 O +ATOM 64960 H1 TIP3 13565 -23.883 -6.936 -44.407 1.00 0.00 TIP3 H +ATOM 64961 H2 TIP3 13565 -23.189 -6.364 -45.575 1.00 0.00 TIP3 H +ATOM 64962 OH2 TIP3 13566 -26.355 -11.426 -37.714 1.00 0.00 TIP3 O +ATOM 64963 H1 TIP3 13566 -27.297 -11.597 -37.891 1.00 0.00 TIP3 H +ATOM 64964 H2 TIP3 13566 -25.922 -12.133 -38.232 1.00 0.00 TIP3 H +ATOM 64965 OH2 TIP3 13567 -33.985 -7.012 -41.485 1.00 0.00 TIP3 O +ATOM 64966 H1 TIP3 13567 -33.259 -6.413 -41.763 1.00 0.00 TIP3 H +ATOM 64967 H2 TIP3 13567 -34.678 -6.696 -42.060 1.00 0.00 TIP3 H +ATOM 64968 OH2 TIP3 13568 -38.152 -12.257 -46.996 1.00 0.00 TIP3 O +ATOM 64969 H1 TIP3 13568 -37.499 -11.574 -46.739 1.00 0.00 TIP3 H +ATOM 64970 H2 TIP3 13568 -38.980 -11.824 -46.775 1.00 0.00 TIP3 H +ATOM 64971 OH2 TIP3 13569 -32.554 -9.532 -42.000 1.00 0.00 TIP3 O +ATOM 64972 H1 TIP3 13569 -32.626 -8.551 -42.068 1.00 0.00 TIP3 H +ATOM 64973 H2 TIP3 13569 -33.323 -9.855 -41.524 1.00 0.00 TIP3 H +ATOM 64974 OH2 TIP3 13570 -32.017 -5.131 -35.567 1.00 0.00 TIP3 O +ATOM 64975 H1 TIP3 13570 -31.492 -4.451 -36.018 1.00 0.00 TIP3 H +ATOM 64976 H2 TIP3 13570 -31.322 -5.579 -35.070 1.00 0.00 TIP3 H +ATOM 64977 OH2 TIP3 13571 -33.814 -4.375 -42.642 1.00 0.00 TIP3 O +ATOM 64978 H1 TIP3 13571 -34.749 -4.223 -42.420 1.00 0.00 TIP3 H +ATOM 64979 H2 TIP3 13571 -33.384 -3.598 -42.254 1.00 0.00 TIP3 H +ATOM 64980 OH2 TIP3 13572 -28.462 -9.212 -36.093 1.00 0.00 TIP3 O +ATOM 64981 H1 TIP3 13572 -28.757 -9.391 -35.180 1.00 0.00 TIP3 H +ATOM 64982 H2 TIP3 13572 -27.845 -9.932 -36.278 1.00 0.00 TIP3 H +ATOM 64983 OH2 TIP3 13573 -26.121 -8.135 -47.036 1.00 0.00 TIP3 O +ATOM 64984 H1 TIP3 13573 -25.809 -8.544 -46.201 1.00 0.00 TIP3 H +ATOM 64985 H2 TIP3 13573 -27.076 -8.316 -46.940 1.00 0.00 TIP3 H +ATOM 64986 OH2 TIP3 13574 -25.617 -4.621 -33.652 1.00 0.00 TIP3 O +ATOM 64987 H1 TIP3 13574 -26.391 -5.083 -34.042 1.00 0.00 TIP3 H +ATOM 64988 H2 TIP3 13574 -25.551 -3.876 -34.289 1.00 0.00 TIP3 H +ATOM 64989 OH2 TIP3 13575 -21.669 -3.785 -46.766 1.00 0.00 TIP3 O +ATOM 64990 H1 TIP3 13575 -20.937 -3.161 -46.918 1.00 0.00 TIP3 H +ATOM 64991 H2 TIP3 13575 -22.356 -3.181 -46.424 1.00 0.00 TIP3 H +ATOM 64992 OH2 TIP3 13576 -37.523 -17.353 -34.246 1.00 0.00 TIP3 O +ATOM 64993 H1 TIP3 13576 -38.420 -17.000 -34.159 1.00 0.00 TIP3 H +ATOM 64994 H2 TIP3 13576 -37.640 -18.231 -33.833 1.00 0.00 TIP3 H +ATOM 64995 OH2 TIP3 13577 -25.338 -9.488 -44.773 1.00 0.00 TIP3 O +ATOM 64996 H1 TIP3 13577 -25.569 -10.263 -44.221 1.00 0.00 TIP3 H +ATOM 64997 H2 TIP3 13577 -24.378 -9.443 -44.604 1.00 0.00 TIP3 H +ATOM 64998 OH2 TIP3 13578 -37.974 -5.666 -35.789 1.00 0.00 TIP3 O +ATOM 64999 H1 TIP3 13578 -37.557 -6.527 -35.689 1.00 0.00 TIP3 H +ATOM 65000 H2 TIP3 13578 -37.691 -5.242 -34.961 1.00 0.00 TIP3 H +ATOM 65001 OH2 TIP3 13579 -31.984 -7.021 -48.496 1.00 0.00 TIP3 O +ATOM 65002 H1 TIP3 13579 -31.903 -7.797 -49.076 1.00 0.00 TIP3 H +ATOM 65003 H2 TIP3 13579 -32.464 -7.463 -47.759 1.00 0.00 TIP3 H +ATOM 65004 OH2 TIP3 13580 -33.260 -7.489 -45.965 1.00 0.00 TIP3 O +ATOM 65005 H1 TIP3 13580 -32.786 -7.992 -45.283 1.00 0.00 TIP3 H +ATOM 65006 H2 TIP3 13580 -33.116 -6.571 -45.655 1.00 0.00 TIP3 H +ATOM 65007 OH2 TIP3 13581 -36.695 -10.291 -45.529 1.00 0.00 TIP3 O +ATOM 65008 H1 TIP3 13581 -37.384 -9.880 -44.981 1.00 0.00 TIP3 H +ATOM 65009 H2 TIP3 13581 -36.209 -9.536 -45.912 1.00 0.00 TIP3 H +ATOM 65010 OH2 TIP3 13582 -28.823 -17.589 -35.285 1.00 0.00 TIP3 O +ATOM 65011 H1 TIP3 13582 -28.111 -17.453 -34.640 1.00 0.00 TIP3 H +ATOM 65012 H2 TIP3 13582 -29.241 -18.425 -34.992 1.00 0.00 TIP3 H +ATOM 65013 OH2 TIP3 13583 -27.956 -18.206 -44.254 1.00 0.00 TIP3 O +ATOM 65014 H1 TIP3 13583 -27.860 -17.603 -45.015 1.00 0.00 TIP3 H +ATOM 65015 H2 TIP3 13583 -27.671 -17.617 -43.535 1.00 0.00 TIP3 H +ATOM 65016 OH2 TIP3 13584 -30.292 -5.514 -45.495 1.00 0.00 TIP3 O +ATOM 65017 H1 TIP3 13584 -31.230 -5.281 -45.365 1.00 0.00 TIP3 H +ATOM 65018 H2 TIP3 13584 -29.972 -4.978 -46.204 1.00 0.00 TIP3 H +ATOM 65019 OH2 TIP3 13585 -31.185 -15.995 -43.543 1.00 0.00 TIP3 O +ATOM 65020 H1 TIP3 13585 -30.256 -15.711 -43.449 1.00 0.00 TIP3 H +ATOM 65021 H2 TIP3 13585 -31.222 -16.448 -42.668 1.00 0.00 TIP3 H +ATOM 65022 OH2 TIP3 13586 -30.268 -15.209 -34.149 1.00 0.00 TIP3 O +ATOM 65023 H1 TIP3 13586 -30.221 -14.683 -33.328 1.00 0.00 TIP3 H +ATOM 65024 H2 TIP3 13586 -29.641 -15.926 -34.014 1.00 0.00 TIP3 H +ATOM 65025 OH2 TIP3 13587 -30.141 -19.423 -42.491 1.00 0.00 TIP3 O +ATOM 65026 H1 TIP3 13587 -30.396 -18.658 -41.934 1.00 0.00 TIP3 H +ATOM 65027 H2 TIP3 13587 -29.398 -18.901 -42.897 1.00 0.00 TIP3 H +ATOM 65028 OH2 TIP3 13588 -33.055 -4.846 -45.357 1.00 0.00 TIP3 O +ATOM 65029 H1 TIP3 13588 -32.940 -4.036 -45.896 1.00 0.00 TIP3 H +ATOM 65030 H2 TIP3 13588 -33.279 -4.485 -44.471 1.00 0.00 TIP3 H +ATOM 65031 OH2 TIP3 13589 -34.333 -18.119 -45.728 1.00 0.00 TIP3 O +ATOM 65032 H1 TIP3 13589 -34.409 -17.218 -45.347 1.00 0.00 TIP3 H +ATOM 65033 H2 TIP3 13589 -33.424 -18.349 -45.456 1.00 0.00 TIP3 H +ATOM 65034 OH2 TIP3 13590 -24.225 -17.434 -33.276 1.00 0.00 TIP3 O +ATOM 65035 H1 TIP3 13590 -25.096 -17.010 -33.434 1.00 0.00 TIP3 H +ATOM 65036 H2 TIP3 13590 -23.830 -17.406 -34.168 1.00 0.00 TIP3 H +ATOM 65037 OH2 TIP3 13591 -25.505 -13.577 -39.266 1.00 0.00 TIP3 O +ATOM 65038 H1 TIP3 13591 -26.298 -14.031 -39.612 1.00 0.00 TIP3 H +ATOM 65039 H2 TIP3 13591 -24.992 -14.281 -38.809 1.00 0.00 TIP3 H +ATOM 65040 OH2 TIP3 13592 -36.088 -7.630 -46.727 1.00 0.00 TIP3 O +ATOM 65041 H1 TIP3 13592 -35.384 -7.105 -46.316 1.00 0.00 TIP3 H +ATOM 65042 H2 TIP3 13592 -35.519 -8.166 -47.327 1.00 0.00 TIP3 H +ATOM 65043 OH2 TIP3 13593 -37.843 -15.030 -47.484 1.00 0.00 TIP3 O +ATOM 65044 H1 TIP3 13593 -37.761 -14.066 -47.345 1.00 0.00 TIP3 H +ATOM 65045 H2 TIP3 13593 -38.702 -15.145 -47.893 1.00 0.00 TIP3 H +ATOM 65046 OH2 TIP3 13594 -24.440 -4.275 -37.464 1.00 0.00 TIP3 O +ATOM 65047 H1 TIP3 13594 -24.575 -3.839 -38.335 1.00 0.00 TIP3 H +ATOM 65048 H2 TIP3 13594 -23.467 -4.237 -37.538 1.00 0.00 TIP3 H +ATOM 65049 OH2 TIP3 13595 -36.926 -20.244 -38.829 1.00 0.00 TIP3 O +ATOM 65050 H1 TIP3 13595 -37.146 -20.217 -39.783 1.00 0.00 TIP3 H +ATOM 65051 H2 TIP3 13595 -37.421 -21.048 -38.557 1.00 0.00 TIP3 H +ATOM 65052 OH2 TIP3 13596 -38.078 -6.418 -42.665 1.00 0.00 TIP3 O +ATOM 65053 H1 TIP3 13596 -38.857 -5.837 -42.710 1.00 0.00 TIP3 H +ATOM 65054 H2 TIP3 13596 -37.531 -5.906 -43.292 1.00 0.00 TIP3 H +ATOM 65055 OH2 TIP3 13597 -39.011 -3.655 -31.228 1.00 0.00 TIP3 O +ATOM 65056 H1 TIP3 13597 -38.142 -3.849 -30.839 1.00 0.00 TIP3 H +ATOM 65057 H2 TIP3 13597 -39.182 -4.502 -31.659 1.00 0.00 TIP3 H +ATOM 65058 OH2 TIP3 13598 -34.116 -4.798 -29.737 1.00 0.00 TIP3 O +ATOM 65059 H1 TIP3 13598 -33.270 -5.211 -29.519 1.00 0.00 TIP3 H +ATOM 65060 H2 TIP3 13598 -34.183 -5.014 -30.690 1.00 0.00 TIP3 H +ATOM 65061 OH2 TIP3 13599 -29.952 -5.167 -48.373 1.00 0.00 TIP3 O +ATOM 65062 H1 TIP3 13599 -30.649 -5.834 -48.161 1.00 0.00 TIP3 H +ATOM 65063 H2 TIP3 13599 -29.244 -5.780 -48.621 1.00 0.00 TIP3 H +ATOM 65064 OH2 TIP3 13600 -27.572 -6.381 -31.057 1.00 0.00 TIP3 O +ATOM 65065 H1 TIP3 13600 -27.929 -7.238 -30.744 1.00 0.00 TIP3 H +ATOM 65066 H2 TIP3 13600 -26.899 -6.184 -30.392 1.00 0.00 TIP3 H +ATOM 65067 OH2 TIP3 13601 -25.444 -5.503 -48.221 1.00 0.00 TIP3 O +ATOM 65068 H1 TIP3 13601 -25.122 -6.221 -47.644 1.00 0.00 TIP3 H +ATOM 65069 H2 TIP3 13601 -24.640 -5.281 -48.713 1.00 0.00 TIP3 H +ATOM 65070 OH2 TIP3 13602 -38.852 -9.880 -30.360 1.00 0.00 TIP3 O +ATOM 65071 H1 TIP3 13602 -38.675 -10.804 -30.636 1.00 0.00 TIP3 H +ATOM 65072 H2 TIP3 13602 -39.385 -9.555 -31.091 1.00 0.00 TIP3 H +ATOM 65073 OH2 TIP3 13603 -34.290 -9.330 -47.897 1.00 0.00 TIP3 O +ATOM 65074 H1 TIP3 13603 -34.429 -10.265 -47.694 1.00 0.00 TIP3 H +ATOM 65075 H2 TIP3 13603 -33.890 -9.484 -48.765 1.00 0.00 TIP3 H +ATOM 65076 OH2 TIP3 13604 -32.212 -9.861 -30.986 1.00 0.00 TIP3 O +ATOM 65077 H1 TIP3 13604 -32.439 -9.470 -31.847 1.00 0.00 TIP3 H +ATOM 65078 H2 TIP3 13604 -32.117 -10.838 -31.123 1.00 0.00 TIP3 H +ATOM 65079 OH2 TIP3 13605 -29.141 -8.383 -48.696 1.00 0.00 TIP3 O +ATOM 65080 H1 TIP3 13605 -29.324 -8.335 -47.732 1.00 0.00 TIP3 H +ATOM 65081 H2 TIP3 13605 -29.320 -9.350 -48.803 1.00 0.00 TIP3 H +ATOM 65082 OH2 TIP3 13606 -26.527 -10.028 -33.601 1.00 0.00 TIP3 O +ATOM 65083 H1 TIP3 13606 -25.708 -9.494 -33.610 1.00 0.00 TIP3 H +ATOM 65084 H2 TIP3 13606 -27.186 -9.315 -33.588 1.00 0.00 TIP3 H +ATOM 65085 OH2 TIP3 13607 -37.986 -12.605 -30.979 1.00 0.00 TIP3 O +ATOM 65086 H1 TIP3 13607 -37.578 -13.481 -31.093 1.00 0.00 TIP3 H +ATOM 65087 H2 TIP3 13607 -38.199 -12.638 -30.030 1.00 0.00 TIP3 H +ATOM 65088 OH2 TIP3 13608 -33.433 -11.537 -45.950 1.00 0.00 TIP3 O +ATOM 65089 H1 TIP3 13608 -33.858 -12.114 -45.314 1.00 0.00 TIP3 H +ATOM 65090 H2 TIP3 13608 -33.031 -12.154 -46.596 1.00 0.00 TIP3 H +ATOM 65091 OH2 TIP3 13609 -33.998 -13.654 -33.603 1.00 0.00 TIP3 O +ATOM 65092 H1 TIP3 13609 -34.830 -13.193 -33.437 1.00 0.00 TIP3 H +ATOM 65093 H2 TIP3 13609 -33.702 -13.383 -34.494 1.00 0.00 TIP3 H +ATOM 65094 OH2 TIP3 13610 -32.280 -13.350 -47.776 1.00 0.00 TIP3 O +ATOM 65095 H1 TIP3 13610 -32.377 -13.344 -48.752 1.00 0.00 TIP3 H +ATOM 65096 H2 TIP3 13610 -31.316 -13.220 -47.688 1.00 0.00 TIP3 H +ATOM 65097 OH2 TIP3 13611 -28.967 -11.093 -30.260 1.00 0.00 TIP3 O +ATOM 65098 H1 TIP3 13611 -28.033 -11.212 -30.464 1.00 0.00 TIP3 H +ATOM 65099 H2 TIP3 13611 -29.176 -11.885 -29.739 1.00 0.00 TIP3 H +ATOM 65100 OH2 TIP3 13612 -22.982 -10.987 -48.361 1.00 0.00 TIP3 O +ATOM 65101 H1 TIP3 13612 -23.153 -11.306 -49.270 1.00 0.00 TIP3 H +ATOM 65102 H2 TIP3 13612 -22.877 -10.015 -48.499 1.00 0.00 TIP3 H +ATOM 65103 OH2 TIP3 13613 -33.627 -16.310 -32.617 1.00 0.00 TIP3 O +ATOM 65104 H1 TIP3 13613 -33.529 -17.022 -33.276 1.00 0.00 TIP3 H +ATOM 65105 H2 TIP3 13613 -33.727 -15.520 -33.168 1.00 0.00 TIP3 H +ATOM 65106 OH2 TIP3 13614 -33.267 -17.950 -35.028 1.00 0.00 TIP3 O +ATOM 65107 H1 TIP3 13614 -32.761 -17.461 -35.720 1.00 0.00 TIP3 H +ATOM 65108 H2 TIP3 13614 -34.164 -18.002 -35.422 1.00 0.00 TIP3 H +ATOM 65109 OH2 TIP3 13615 -31.765 -12.383 -34.786 1.00 0.00 TIP3 O +ATOM 65110 H1 TIP3 13615 -30.983 -12.644 -35.293 1.00 0.00 TIP3 H +ATOM 65111 H2 TIP3 13615 -32.018 -11.567 -35.239 1.00 0.00 TIP3 H +ATOM 65112 OH2 TIP3 13616 -27.333 -14.683 -30.021 1.00 0.00 TIP3 O +ATOM 65113 H1 TIP3 13616 -27.163 -15.608 -29.746 1.00 0.00 TIP3 H +ATOM 65114 H2 TIP3 13616 -26.488 -14.262 -29.820 1.00 0.00 TIP3 H +ATOM 65115 OH2 TIP3 13617 -25.966 -11.883 -31.616 1.00 0.00 TIP3 O +ATOM 65116 H1 TIP3 13617 -26.236 -11.195 -32.265 1.00 0.00 TIP3 H +ATOM 65117 H2 TIP3 13617 -25.017 -11.933 -31.849 1.00 0.00 TIP3 H +ATOM 65118 OH2 TIP3 13618 -35.281 -15.013 -30.755 1.00 0.00 TIP3 O +ATOM 65119 H1 TIP3 13618 -35.990 -15.698 -30.770 1.00 0.00 TIP3 H +ATOM 65120 H2 TIP3 13618 -34.614 -15.452 -31.312 1.00 0.00 TIP3 H +ATOM 65121 OH2 TIP3 13619 -32.435 -20.500 -34.697 1.00 0.00 TIP3 O +ATOM 65122 H1 TIP3 13619 -32.701 -19.550 -34.754 1.00 0.00 TIP3 H +ATOM 65123 H2 TIP3 13619 -33.187 -20.903 -35.166 1.00 0.00 TIP3 H +ATOM 65124 OH2 TIP3 13620 -31.135 -16.229 -31.021 1.00 0.00 TIP3 O +ATOM 65125 H1 TIP3 13620 -31.496 -16.407 -30.124 1.00 0.00 TIP3 H +ATOM 65126 H2 TIP3 13620 -31.956 -16.357 -31.544 1.00 0.00 TIP3 H +ATOM 65127 OH2 TIP3 13621 -28.524 -17.192 -31.971 1.00 0.00 TIP3 O +ATOM 65128 H1 TIP3 13621 -29.442 -16.903 -31.790 1.00 0.00 TIP3 H +ATOM 65129 H2 TIP3 13621 -28.231 -17.478 -31.074 1.00 0.00 TIP3 H +ATOM 65130 OH2 TIP3 13622 -27.095 -18.517 -30.141 1.00 0.00 TIP3 O +ATOM 65131 H1 TIP3 13622 -26.903 -19.436 -29.875 1.00 0.00 TIP3 H +ATOM 65132 H2 TIP3 13622 -27.112 -18.050 -29.267 1.00 0.00 TIP3 H +ATOM 65133 OH2 TIP3 13623 -37.058 -17.113 -30.949 1.00 0.00 TIP3 O +ATOM 65134 H1 TIP3 13623 -36.950 -17.910 -31.492 1.00 0.00 TIP3 H +ATOM 65135 H2 TIP3 13623 -37.257 -17.556 -30.088 1.00 0.00 TIP3 H +ATOM 65136 OH2 TIP3 13624 -32.182 -21.059 -32.003 1.00 0.00 TIP3 O +ATOM 65137 H1 TIP3 13624 -31.624 -21.860 -31.960 1.00 0.00 TIP3 H +ATOM 65138 H2 TIP3 13624 -32.404 -21.026 -32.955 1.00 0.00 TIP3 H +ATOM 65139 OH2 TIP3 13625 -31.872 -19.496 -29.850 1.00 0.00 TIP3 O +ATOM 65140 H1 TIP3 13625 -32.102 -20.029 -30.650 1.00 0.00 TIP3 H +ATOM 65141 H2 TIP3 13625 -32.503 -18.749 -29.918 1.00 0.00 TIP3 H +ATOM 65142 OH2 TIP3 13626 -32.445 -2.550 -46.638 1.00 0.00 TIP3 O +ATOM 65143 H1 TIP3 13626 -31.472 -2.520 -46.588 1.00 0.00 TIP3 H +ATOM 65144 H2 TIP3 13626 -32.569 -2.003 -47.424 1.00 0.00 TIP3 H +ATOM 65145 OH2 TIP3 13627 -38.563 -7.963 -47.314 1.00 0.00 TIP3 O +ATOM 65146 H1 TIP3 13627 -37.603 -7.905 -47.109 1.00 0.00 TIP3 H +ATOM 65147 H2 TIP3 13627 -38.602 -8.664 -47.999 1.00 0.00 TIP3 H +ATOM 65148 OH2 TIP3 13628 40.692 -2.622 -42.573 1.00 0.00 TIP3 O +ATOM 65149 H1 TIP3 13628 39.739 -2.757 -42.727 1.00 0.00 TIP3 H +ATOM 65150 H2 TIP3 13628 40.674 -3.045 -41.689 1.00 0.00 TIP3 H +ATOM 65151 OH2 TIP3 13629 -38.876 -4.397 -40.545 1.00 0.00 TIP3 O +ATOM 65152 H1 TIP3 13629 -39.459 -5.158 -40.386 1.00 0.00 TIP3 H +ATOM 65153 H2 TIP3 13629 -38.760 -4.024 -39.645 1.00 0.00 TIP3 H +ATOM 65154 OH2 TIP3 13630 -21.616 -3.806 -37.229 1.00 0.00 TIP3 O +ATOM 65155 H1 TIP3 13630 -21.667 -3.309 -36.403 1.00 0.00 TIP3 H +ATOM 65156 H2 TIP3 13630 -21.120 -3.163 -37.768 1.00 0.00 TIP3 H +ATOM 65157 OH2 TIP3 13631 -22.117 -4.066 -34.384 1.00 0.00 TIP3 O +ATOM 65158 H1 TIP3 13631 -22.857 -4.642 -34.614 1.00 0.00 TIP3 H +ATOM 65159 H2 TIP3 13631 -21.648 -4.533 -33.668 1.00 0.00 TIP3 H +ATOM 65160 OH2 TIP3 13632 -23.693 -8.264 -29.839 1.00 0.00 TIP3 O +ATOM 65161 H1 TIP3 13632 -24.608 -8.440 -29.526 1.00 0.00 TIP3 H +ATOM 65162 H2 TIP3 13632 -23.397 -7.626 -29.182 1.00 0.00 TIP3 H +ATOM 65163 OH2 TIP3 13633 -22.404 -10.079 -44.428 1.00 0.00 TIP3 O +ATOM 65164 H1 TIP3 13633 -21.590 -9.587 -44.224 1.00 0.00 TIP3 H +ATOM 65165 H2 TIP3 13633 -22.410 -10.732 -43.704 1.00 0.00 TIP3 H +ATOM 65166 OH2 TIP3 13634 -22.082 -11.990 -42.490 1.00 0.00 TIP3 O +ATOM 65167 H1 TIP3 13634 -22.839 -12.471 -42.088 1.00 0.00 TIP3 H +ATOM 65168 H2 TIP3 13634 -21.481 -11.835 -41.734 1.00 0.00 TIP3 H +ATOM 65169 OH2 TIP3 13635 -22.273 -9.259 -37.495 1.00 0.00 TIP3 O +ATOM 65170 H1 TIP3 13635 -21.510 -9.715 -37.903 1.00 0.00 TIP3 H +ATOM 65171 H2 TIP3 13635 -22.137 -8.352 -37.804 1.00 0.00 TIP3 H +ATOM 65172 OH2 TIP3 13636 -24.093 -6.565 -34.997 1.00 0.00 TIP3 O +ATOM 65173 H1 TIP3 13636 -24.744 -5.958 -34.600 1.00 0.00 TIP3 H +ATOM 65174 H2 TIP3 13636 -24.557 -6.772 -35.849 1.00 0.00 TIP3 H +ATOM 65175 OH2 TIP3 13637 -21.762 -12.155 -46.107 1.00 0.00 TIP3 O +ATOM 65176 H1 TIP3 13637 -22.338 -11.813 -46.823 1.00 0.00 TIP3 H +ATOM 65177 H2 TIP3 13637 -21.859 -11.424 -45.459 1.00 0.00 TIP3 H +ATOM 65178 OH2 TIP3 13638 -23.384 -14.945 -47.629 1.00 0.00 TIP3 O +ATOM 65179 H1 TIP3 13638 -23.292 -14.271 -48.313 1.00 0.00 TIP3 H +ATOM 65180 H2 TIP3 13638 -23.568 -15.764 -48.130 1.00 0.00 TIP3 H +ATOM 65181 OH2 TIP3 13639 -24.228 -13.496 -41.892 1.00 0.00 TIP3 O +ATOM 65182 H1 TIP3 13639 -24.388 -14.445 -42.001 1.00 0.00 TIP3 H +ATOM 65183 H2 TIP3 13639 -24.541 -13.320 -40.989 1.00 0.00 TIP3 H +ATOM 65184 OH2 TIP3 13640 -39.169 -11.508 -37.807 1.00 0.00 TIP3 O +ATOM 65185 H1 TIP3 13640 -39.026 -11.648 -38.767 1.00 0.00 TIP3 H +ATOM 65186 H2 TIP3 13640 -38.269 -11.662 -37.453 1.00 0.00 TIP3 H +ATOM 65187 OH2 TIP3 13641 -23.340 -11.576 -32.214 1.00 0.00 TIP3 O +ATOM 65188 H1 TIP3 13641 -22.716 -12.323 -32.114 1.00 0.00 TIP3 H +ATOM 65189 H2 TIP3 13641 -22.747 -10.801 -32.251 1.00 0.00 TIP3 H +ATOM 65190 OH2 TIP3 13642 -21.867 -13.670 -31.534 1.00 0.00 TIP3 O +ATOM 65191 H1 TIP3 13642 -22.741 -14.063 -31.743 1.00 0.00 TIP3 H +ATOM 65192 H2 TIP3 13642 -21.277 -14.441 -31.643 1.00 0.00 TIP3 H +ATOM 65193 OH2 TIP3 13643 -24.078 -17.481 -48.540 1.00 0.00 TIP3 O +ATOM 65194 H1 TIP3 13643 -23.540 -17.875 -47.826 1.00 0.00 TIP3 H +ATOM 65195 H2 TIP3 13643 -24.969 -17.826 -48.355 1.00 0.00 TIP3 H +ATOM 65196 OH2 TIP3 13644 -24.547 -15.862 -43.536 1.00 0.00 TIP3 O +ATOM 65197 H1 TIP3 13644 -24.323 -16.803 -43.351 1.00 0.00 TIP3 H +ATOM 65198 H2 TIP3 13644 -23.698 -15.514 -43.827 1.00 0.00 TIP3 H +ATOM 65199 OH2 TIP3 13645 -23.943 -15.370 -37.986 1.00 0.00 TIP3 O +ATOM 65200 H1 TIP3 13645 -22.979 -15.160 -38.037 1.00 0.00 TIP3 H +ATOM 65201 H2 TIP3 13645 -24.066 -15.223 -37.036 1.00 0.00 TIP3 H +ATOM 65202 OH2 TIP3 13646 -23.847 -14.658 -35.222 1.00 0.00 TIP3 O +ATOM 65203 H1 TIP3 13646 -24.742 -14.368 -34.941 1.00 0.00 TIP3 H +ATOM 65204 H2 TIP3 13646 -23.419 -13.812 -35.490 1.00 0.00 TIP3 H +ATOM 65205 OH2 TIP3 13647 -39.577 -16.107 -31.866 1.00 0.00 TIP3 O +ATOM 65206 H1 TIP3 13647 -38.661 -16.273 -31.575 1.00 0.00 TIP3 H +ATOM 65207 H2 TIP3 13647 -40.037 -16.766 -31.331 1.00 0.00 TIP3 H +ATOM 65208 OH2 TIP3 13648 -21.542 -20.527 -29.898 1.00 0.00 TIP3 O +ATOM 65209 H1 TIP3 13648 -21.205 -21.209 -30.506 1.00 0.00 TIP3 H +ATOM 65210 H2 TIP3 13648 -21.497 -19.744 -30.482 1.00 0.00 TIP3 H +ATOM 65211 OH2 TIP3 13649 -23.821 -18.638 -43.460 1.00 0.00 TIP3 O +ATOM 65212 H1 TIP3 13649 -23.629 -19.026 -42.578 1.00 0.00 TIP3 H +ATOM 65213 H2 TIP3 13649 -24.487 -19.252 -43.835 1.00 0.00 TIP3 H +ATOM 65214 OH2 TIP3 13650 -38.331 -17.885 -38.750 1.00 0.00 TIP3 O +ATOM 65215 H1 TIP3 13650 -37.825 -18.670 -38.485 1.00 0.00 TIP3 H +ATOM 65216 H2 TIP3 13650 -37.860 -17.139 -38.352 1.00 0.00 TIP3 H +ATOM 65217 OH2 TIP3 13651 -39.892 -14.491 -37.680 1.00 0.00 TIP3 O +ATOM 65218 H1 TIP3 13651 -39.433 -14.768 -38.495 1.00 0.00 TIP3 H +ATOM 65219 H2 TIP3 13651 -39.469 -13.643 -37.529 1.00 0.00 TIP3 H +ATOM 65220 OH2 TIP3 13652 -22.062 -18.462 -31.556 1.00 0.00 TIP3 O +ATOM 65221 H1 TIP3 13652 -22.990 -18.170 -31.597 1.00 0.00 TIP3 H +ATOM 65222 H2 TIP3 13652 -22.037 -19.029 -32.342 1.00 0.00 TIP3 H +ATOM 65223 OH2 TIP3 13653 -22.084 -18.564 -46.858 1.00 0.00 TIP3 O +ATOM 65224 H1 TIP3 13653 -21.665 -19.287 -47.370 1.00 0.00 TIP3 H +ATOM 65225 H2 TIP3 13653 -21.367 -17.918 -46.757 1.00 0.00 TIP3 H +ATOM 65226 OH2 TIP3 13654 -39.835 -18.859 -44.724 1.00 0.00 TIP3 O +ATOM 65227 H1 TIP3 13654 -40.552 -18.556 -44.133 1.00 0.00 TIP3 H +ATOM 65228 H2 TIP3 13654 -39.250 -18.066 -44.785 1.00 0.00 TIP3 H +ATOM 65229 OH2 TIP3 13655 -25.206 -3.548 -42.236 1.00 0.00 TIP3 O +ATOM 65230 H1 TIP3 13655 -24.424 -4.028 -42.582 1.00 0.00 TIP3 H +ATOM 65231 H2 TIP3 13655 -24.754 -3.155 -41.472 1.00 0.00 TIP3 H +ATOM 65232 OH2 TIP3 13656 40.636 -20.151 -35.364 1.00 0.00 TIP3 O +ATOM 65233 H1 TIP3 13656 39.854 -20.287 -34.811 1.00 0.00 TIP3 H +ATOM 65234 H2 TIP3 13656 40.284 -19.419 -35.924 1.00 0.00 TIP3 H +ATOM 65235 OH2 TIP3 13657 -37.519 -6.727 -31.289 1.00 0.00 TIP3 O +ATOM 65236 H1 TIP3 13657 -38.344 -6.497 -31.722 1.00 0.00 TIP3 H +ATOM 65237 H2 TIP3 13657 -37.764 -6.795 -30.364 1.00 0.00 TIP3 H +ATOM 65238 OH2 TIP3 13658 -34.668 -5.722 -35.010 1.00 0.00 TIP3 O +ATOM 65239 H1 TIP3 13658 -35.021 -4.850 -35.256 1.00 0.00 TIP3 H +ATOM 65240 H2 TIP3 13658 -33.744 -5.568 -35.304 1.00 0.00 TIP3 H +ATOM 65241 OH2 TIP3 13659 -30.307 -4.322 -32.153 1.00 0.00 TIP3 O +ATOM 65242 H1 TIP3 13659 -30.211 -4.566 -31.205 1.00 0.00 TIP3 H +ATOM 65243 H2 TIP3 13659 -29.437 -3.895 -32.324 1.00 0.00 TIP3 H +ATOM 65244 OH2 TIP3 13660 -28.044 -2.995 -32.840 1.00 0.00 TIP3 O +ATOM 65245 H1 TIP3 13660 -27.283 -3.562 -32.987 1.00 0.00 TIP3 H +ATOM 65246 H2 TIP3 13660 -27.777 -2.544 -31.997 1.00 0.00 TIP3 H +ATOM 65247 OH2 TIP3 13661 -23.087 -20.402 -33.626 1.00 0.00 TIP3 O +ATOM 65248 H1 TIP3 13661 -23.849 -20.069 -34.115 1.00 0.00 TIP3 H +ATOM 65249 H2 TIP3 13661 -22.859 -21.205 -34.150 1.00 0.00 TIP3 H +ATOM 65250 OH2 TIP3 13662 -37.414 -2.561 -35.275 1.00 0.00 TIP3 O +ATOM 65251 H1 TIP3 13662 -38.170 -1.936 -35.417 1.00 0.00 TIP3 H +ATOM 65252 H2 TIP3 13662 -37.348 -2.623 -34.298 1.00 0.00 TIP3 H +ATOM 65253 OH2 TIP3 13663 -34.772 -2.865 -35.946 1.00 0.00 TIP3 O +ATOM 65254 H1 TIP3 13663 -35.643 -2.720 -35.516 1.00 0.00 TIP3 H +ATOM 65255 H2 TIP3 13663 -34.863 -2.273 -36.711 1.00 0.00 TIP3 H +ATOM 65256 OH2 TIP3 13664 -30.077 -3.013 -36.766 1.00 0.00 TIP3 O +ATOM 65257 H1 TIP3 13664 -30.522 -2.467 -37.433 1.00 0.00 TIP3 H +ATOM 65258 H2 TIP3 13664 -29.951 -2.380 -36.032 1.00 0.00 TIP3 H +ATOM 65259 OH2 TIP3 13665 -27.800 -4.197 -35.673 1.00 0.00 TIP3 O +ATOM 65260 H1 TIP3 13665 -28.616 -3.944 -36.140 1.00 0.00 TIP3 H +ATOM 65261 H2 TIP3 13665 -27.285 -3.394 -35.838 1.00 0.00 TIP3 H +ATOM 65262 OH2 TIP3 13666 -25.235 -2.601 -35.514 1.00 0.00 TIP3 O +ATOM 65263 H1 TIP3 13666 -25.232 -1.644 -35.745 1.00 0.00 TIP3 H +ATOM 65264 H2 TIP3 13666 -25.043 -2.978 -36.405 1.00 0.00 TIP3 H +ATOM 65265 OH2 TIP3 13667 -37.797 -3.876 -38.181 1.00 0.00 TIP3 O +ATOM 65266 H1 TIP3 13667 -37.849 -4.155 -37.248 1.00 0.00 TIP3 H +ATOM 65267 H2 TIP3 13667 -36.931 -4.212 -38.471 1.00 0.00 TIP3 H +ATOM 65268 OH2 TIP3 13668 -35.793 -5.191 -39.426 1.00 0.00 TIP3 O +ATOM 65269 H1 TIP3 13668 -35.812 -6.085 -39.049 1.00 0.00 TIP3 H +ATOM 65270 H2 TIP3 13668 -34.897 -4.926 -39.065 1.00 0.00 TIP3 H +ATOM 65271 OH2 TIP3 13669 -33.342 -4.763 -38.449 1.00 0.00 TIP3 O +ATOM 65272 H1 TIP3 13669 -32.705 -5.413 -38.822 1.00 0.00 TIP3 H +ATOM 65273 H2 TIP3 13669 -32.972 -4.675 -37.568 1.00 0.00 TIP3 H +ATOM 65274 OH2 TIP3 13670 -29.616 -19.150 -39.260 1.00 0.00 TIP3 O +ATOM 65275 H1 TIP3 13670 -30.412 -19.682 -39.119 1.00 0.00 TIP3 H +ATOM 65276 H2 TIP3 13670 -29.157 -19.529 -40.026 1.00 0.00 TIP3 H +ATOM 65277 OH2 TIP3 13671 -24.507 -20.917 -39.368 1.00 0.00 TIP3 O +ATOM 65278 H1 TIP3 13671 -23.899 -20.331 -39.882 1.00 0.00 TIP3 H +ATOM 65279 H2 TIP3 13671 -25.386 -20.549 -39.583 1.00 0.00 TIP3 H +ATOM 65280 OH2 TIP3 13672 -22.843 -19.651 -41.106 1.00 0.00 TIP3 O +ATOM 65281 H1 TIP3 13672 -22.160 -20.252 -41.485 1.00 0.00 TIP3 H +ATOM 65282 H2 TIP3 13672 -22.315 -18.831 -40.970 1.00 0.00 TIP3 H +ATOM 65283 OH2 TIP3 13673 -37.211 -20.337 -41.563 1.00 0.00 TIP3 O +ATOM 65284 H1 TIP3 13673 -38.017 -20.516 -42.078 1.00 0.00 TIP3 H +ATOM 65285 H2 TIP3 13673 -36.807 -21.229 -41.584 1.00 0.00 TIP3 H +ATOM 65286 OH2 TIP3 13674 -38.487 -20.684 -45.942 1.00 0.00 TIP3 O +ATOM 65287 H1 TIP3 13674 -37.982 -19.993 -46.410 1.00 0.00 TIP3 H +ATOM 65288 H2 TIP3 13674 -39.024 -20.097 -45.356 1.00 0.00 TIP3 H +ATOM 65289 OH2 TIP3 13675 -32.767 -20.647 -41.720 1.00 0.00 TIP3 O +ATOM 65290 H1 TIP3 13675 -32.057 -20.000 -41.910 1.00 0.00 TIP3 H +ATOM 65291 H2 TIP3 13675 -32.938 -20.498 -40.787 1.00 0.00 TIP3 H +ATOM 65292 OH2 TIP3 13676 -27.150 -20.359 -40.138 1.00 0.00 TIP3 O +ATOM 65293 H1 TIP3 13676 -27.078 -20.246 -41.098 1.00 0.00 TIP3 H +ATOM 65294 H2 TIP3 13676 -27.399 -21.302 -40.040 1.00 0.00 TIP3 H +ATOM 65295 OH2 TIP3 13677 -25.814 -20.398 -44.486 1.00 0.00 TIP3 O +ATOM 65296 H1 TIP3 13677 -26.558 -19.772 -44.567 1.00 0.00 TIP3 H +ATOM 65297 H2 TIP3 13677 -26.261 -21.221 -44.187 1.00 0.00 TIP3 H +ATOM 65298 OH2 TIP3 13678 -38.686 -4.665 -44.766 1.00 0.00 TIP3 O +ATOM 65299 H1 TIP3 13678 -39.144 -4.612 -45.605 1.00 0.00 TIP3 H +ATOM 65300 H2 TIP3 13678 -38.543 -3.709 -44.622 1.00 0.00 TIP3 H +ATOM 65301 OH2 TIP3 13679 -36.709 -18.654 -47.301 1.00 0.00 TIP3 O +ATOM 65302 H1 TIP3 13679 -36.169 -19.239 -47.863 1.00 0.00 TIP3 H +ATOM 65303 H2 TIP3 13679 -36.024 -18.343 -46.687 1.00 0.00 TIP3 H +ATOM 65304 OH2 TIP3 13680 -31.616 -18.435 -44.875 1.00 0.00 TIP3 O +ATOM 65305 H1 TIP3 13680 -31.333 -18.953 -44.108 1.00 0.00 TIP3 H +ATOM 65306 H2 TIP3 13680 -31.540 -17.526 -44.506 1.00 0.00 TIP3 H +ATOM 65307 OH2 TIP3 13681 -29.708 -3.095 -46.646 1.00 0.00 TIP3 O +ATOM 65308 H1 TIP3 13681 -28.733 -3.165 -46.673 1.00 0.00 TIP3 H +ATOM 65309 H2 TIP3 13681 -29.923 -3.820 -47.272 1.00 0.00 TIP3 H +ATOM 65310 OH2 TIP3 13682 -22.981 -3.938 -43.787 1.00 0.00 TIP3 O +ATOM 65311 H1 TIP3 13682 -23.192 -4.716 -44.333 1.00 0.00 TIP3 H +ATOM 65312 H2 TIP3 13682 -23.101 -3.198 -44.408 1.00 0.00 TIP3 H +ATOM 65313 OH2 TIP3 13683 -37.282 -19.877 -32.300 1.00 0.00 TIP3 O +ATOM 65314 H1 TIP3 13683 -37.854 -20.461 -31.756 1.00 0.00 TIP3 H +ATOM 65315 H2 TIP3 13683 -36.491 -19.868 -31.708 1.00 0.00 TIP3 H +ATOM 65316 OH2 TIP3 13684 -35.346 -20.408 -30.508 1.00 0.00 TIP3 O +ATOM 65317 H1 TIP3 13684 -34.473 -20.793 -30.650 1.00 0.00 TIP3 H +ATOM 65318 H2 TIP3 13684 -35.801 -21.146 -30.073 1.00 0.00 TIP3 H +ATOM 65319 OH2 TIP3 13685 -36.816 -3.675 -47.863 1.00 0.00 TIP3 O +ATOM 65320 H1 TIP3 13685 -37.068 -3.362 -46.984 1.00 0.00 TIP3 H +ATOM 65321 H2 TIP3 13685 -35.989 -4.167 -47.698 1.00 0.00 TIP3 H +ATOM 65322 OH2 TIP3 13686 -26.973 -21.170 -30.322 1.00 0.00 TIP3 O +ATOM 65323 H1 TIP3 13686 -26.934 -21.600 -29.435 1.00 0.00 TIP3 H +ATOM 65324 H2 TIP3 13686 -26.018 -21.187 -30.558 1.00 0.00 TIP3 H +ATOM 65325 OH2 TIP3 13687 -23.832 -5.039 -31.806 1.00 0.00 TIP3 O +ATOM 65326 H1 TIP3 13687 -24.685 -5.179 -32.292 1.00 0.00 TIP3 H +ATOM 65327 H2 TIP3 13687 -23.996 -4.085 -31.588 1.00 0.00 TIP3 H +ATOM 65328 OH2 TIP3 13688 -9.312 -11.185 -41.731 1.00 0.00 TIP3 O +ATOM 65329 H1 TIP3 13688 -9.383 -10.208 -41.759 1.00 0.00 TIP3 H +ATOM 65330 H2 TIP3 13688 -10.035 -11.447 -42.325 1.00 0.00 TIP3 H +ATOM 65331 OH2 TIP3 13689 -10.464 -11.972 -38.191 1.00 0.00 TIP3 O +ATOM 65332 H1 TIP3 13689 -10.501 -12.614 -37.464 1.00 0.00 TIP3 H +ATOM 65333 H2 TIP3 13689 -10.877 -12.484 -38.915 1.00 0.00 TIP3 H +ATOM 65334 OH2 TIP3 13690 -18.155 -12.268 -36.651 1.00 0.00 TIP3 O +ATOM 65335 H1 TIP3 13690 -18.057 -12.968 -35.976 1.00 0.00 TIP3 H +ATOM 65336 H2 TIP3 13690 -17.396 -11.703 -36.431 1.00 0.00 TIP3 H +ATOM 65337 OH2 TIP3 13691 -6.702 -9.067 -39.979 1.00 0.00 TIP3 O +ATOM 65338 H1 TIP3 13691 -7.376 -9.685 -39.696 1.00 0.00 TIP3 H +ATOM 65339 H2 TIP3 13691 -6.822 -8.226 -39.504 1.00 0.00 TIP3 H +ATOM 65340 OH2 TIP3 13692 -17.254 -7.813 -38.179 1.00 0.00 TIP3 O +ATOM 65341 H1 TIP3 13692 -17.499 -8.710 -38.482 1.00 0.00 TIP3 H +ATOM 65342 H2 TIP3 13692 -16.290 -7.944 -38.139 1.00 0.00 TIP3 H +ATOM 65343 OH2 TIP3 13693 -20.598 -14.303 -42.644 1.00 0.00 TIP3 O +ATOM 65344 H1 TIP3 13693 -20.979 -13.408 -42.718 1.00 0.00 TIP3 H +ATOM 65345 H2 TIP3 13693 -21.120 -14.792 -43.289 1.00 0.00 TIP3 H +ATOM 65346 OH2 TIP3 13694 -19.828 -12.039 -40.459 1.00 0.00 TIP3 O +ATOM 65347 H1 TIP3 13694 -19.547 -12.888 -40.061 1.00 0.00 TIP3 H +ATOM 65348 H2 TIP3 13694 -19.194 -11.922 -41.182 1.00 0.00 TIP3 H +ATOM 65349 OH2 TIP3 13695 -9.661 -3.797 -39.661 1.00 0.00 TIP3 O +ATOM 65350 H1 TIP3 13695 -9.044 -4.480 -40.020 1.00 0.00 TIP3 H +ATOM 65351 H2 TIP3 13695 -9.966 -4.244 -38.870 1.00 0.00 TIP3 H +ATOM 65352 OH2 TIP3 13696 -12.107 -9.549 -37.703 1.00 0.00 TIP3 O +ATOM 65353 H1 TIP3 13696 -11.807 -10.185 -38.364 1.00 0.00 TIP3 H +ATOM 65354 H2 TIP3 13696 -11.296 -9.410 -37.196 1.00 0.00 TIP3 H +ATOM 65355 OH2 TIP3 13697 -3.579 -17.780 -37.086 1.00 0.00 TIP3 O +ATOM 65356 H1 TIP3 13697 -3.317 -17.339 -36.245 1.00 0.00 TIP3 H +ATOM 65357 H2 TIP3 13697 -2.862 -17.506 -37.673 1.00 0.00 TIP3 H +ATOM 65358 OH2 TIP3 13698 -8.860 -15.107 -37.406 1.00 0.00 TIP3 O +ATOM 65359 H1 TIP3 13698 -8.798 -16.081 -37.383 1.00 0.00 TIP3 H +ATOM 65360 H2 TIP3 13698 -9.104 -14.966 -38.340 1.00 0.00 TIP3 H +ATOM 65361 OH2 TIP3 13699 -15.837 -17.003 -40.214 1.00 0.00 TIP3 O +ATOM 65362 H1 TIP3 13699 -15.699 -16.179 -40.724 1.00 0.00 TIP3 H +ATOM 65363 H2 TIP3 13699 -16.221 -17.576 -40.913 1.00 0.00 TIP3 H +ATOM 65364 OH2 TIP3 13700 -8.232 -16.525 -41.652 1.00 0.00 TIP3 O +ATOM 65365 H1 TIP3 13700 -7.947 -17.403 -41.280 1.00 0.00 TIP3 H +ATOM 65366 H2 TIP3 13700 -7.932 -16.476 -42.558 1.00 0.00 TIP3 H +ATOM 65367 OH2 TIP3 13701 -19.227 -14.570 -39.480 1.00 0.00 TIP3 O +ATOM 65368 H1 TIP3 13701 -18.562 -15.094 -39.002 1.00 0.00 TIP3 H +ATOM 65369 H2 TIP3 13701 -19.084 -14.898 -40.384 1.00 0.00 TIP3 H +ATOM 65370 OH2 TIP3 13702 -14.079 -13.028 -40.095 1.00 0.00 TIP3 O +ATOM 65371 H1 TIP3 13702 -13.372 -13.609 -39.766 1.00 0.00 TIP3 H +ATOM 65372 H2 TIP3 13702 -14.565 -13.660 -40.660 1.00 0.00 TIP3 H +ATOM 65373 OH2 TIP3 13703 -3.132 -16.517 -34.742 1.00 0.00 TIP3 O +ATOM 65374 H1 TIP3 13703 -3.691 -15.721 -34.849 1.00 0.00 TIP3 H +ATOM 65375 H2 TIP3 13703 -3.031 -16.563 -33.778 1.00 0.00 TIP3 H +ATOM 65376 OH2 TIP3 13704 -16.896 -18.098 -36.168 1.00 0.00 TIP3 O +ATOM 65377 H1 TIP3 13704 -17.180 -17.519 -36.910 1.00 0.00 TIP3 H +ATOM 65378 H2 TIP3 13704 -17.561 -17.855 -35.482 1.00 0.00 TIP3 H +ATOM 65379 OH2 TIP3 13705 -9.649 -8.622 -42.563 1.00 0.00 TIP3 O +ATOM 65380 H1 TIP3 13705 -9.870 -8.865 -43.472 1.00 0.00 TIP3 H +ATOM 65381 H2 TIP3 13705 -9.947 -7.686 -42.539 1.00 0.00 TIP3 H +ATOM 65382 OH2 TIP3 13706 -14.407 -10.445 -35.955 1.00 0.00 TIP3 O +ATOM 65383 H1 TIP3 13706 -15.099 -9.804 -35.688 1.00 0.00 TIP3 H +ATOM 65384 H2 TIP3 13706 -13.700 -9.849 -36.249 1.00 0.00 TIP3 H +ATOM 65385 OH2 TIP3 13707 -6.311 -17.581 -39.656 1.00 0.00 TIP3 O +ATOM 65386 H1 TIP3 13707 -6.519 -18.423 -39.238 1.00 0.00 TIP3 H +ATOM 65387 H2 TIP3 13707 -5.609 -17.258 -39.078 1.00 0.00 TIP3 H +ATOM 65388 OH2 TIP3 13708 -17.309 -16.258 -38.096 1.00 0.00 TIP3 O +ATOM 65389 H1 TIP3 13708 -16.699 -15.545 -37.804 1.00 0.00 TIP3 H +ATOM 65390 H2 TIP3 13708 -16.824 -16.633 -38.875 1.00 0.00 TIP3 H +ATOM 65391 OH2 TIP3 13709 -15.970 -8.434 -35.112 1.00 0.00 TIP3 O +ATOM 65392 H1 TIP3 13709 -16.018 -7.515 -35.437 1.00 0.00 TIP3 H +ATOM 65393 H2 TIP3 13709 -16.837 -8.526 -34.662 1.00 0.00 TIP3 H +ATOM 65394 OH2 TIP3 13710 -19.733 -9.175 -44.305 1.00 0.00 TIP3 O +ATOM 65395 H1 TIP3 13710 -20.124 -8.691 -45.066 1.00 0.00 TIP3 H +ATOM 65396 H2 TIP3 13710 -19.749 -8.347 -43.783 1.00 0.00 TIP3 H +ATOM 65397 OH2 TIP3 13711 -6.259 -6.966 -37.593 1.00 0.00 TIP3 O +ATOM 65398 H1 TIP3 13711 -7.186 -6.717 -37.397 1.00 0.00 TIP3 H +ATOM 65399 H2 TIP3 13711 -5.901 -6.073 -37.780 1.00 0.00 TIP3 H +ATOM 65400 OH2 TIP3 13712 -5.952 -18.915 -36.137 1.00 0.00 TIP3 O +ATOM 65401 H1 TIP3 13712 -6.657 -18.263 -36.263 1.00 0.00 TIP3 H +ATOM 65402 H2 TIP3 13712 -5.215 -18.526 -36.647 1.00 0.00 TIP3 H +ATOM 65403 OH2 TIP3 13713 -13.045 -20.760 -38.710 1.00 0.00 TIP3 O +ATOM 65404 H1 TIP3 13713 -13.192 -21.715 -38.818 1.00 0.00 TIP3 H +ATOM 65405 H2 TIP3 13713 -13.918 -20.447 -38.388 1.00 0.00 TIP3 H +ATOM 65406 OH2 TIP3 13714 -7.991 -5.387 -40.947 1.00 0.00 TIP3 O +ATOM 65407 H1 TIP3 13714 -7.607 -6.093 -41.512 1.00 0.00 TIP3 H +ATOM 65408 H2 TIP3 13714 -7.525 -4.603 -41.323 1.00 0.00 TIP3 H +ATOM 65409 OH2 TIP3 13715 -6.791 -7.423 -42.420 1.00 0.00 TIP3 O +ATOM 65410 H1 TIP3 13715 -7.069 -8.078 -43.085 1.00 0.00 TIP3 H +ATOM 65411 H2 TIP3 13715 -6.726 -7.992 -41.641 1.00 0.00 TIP3 H +ATOM 65412 OH2 TIP3 13716 -5.353 -8.840 -34.034 1.00 0.00 TIP3 O +ATOM 65413 H1 TIP3 13716 -4.917 -9.526 -34.553 1.00 0.00 TIP3 H +ATOM 65414 H2 TIP3 13716 -4.867 -8.029 -34.284 1.00 0.00 TIP3 H +ATOM 65415 OH2 TIP3 13717 -10.785 -11.952 -44.184 1.00 0.00 TIP3 O +ATOM 65416 H1 TIP3 13717 -11.390 -11.331 -44.625 1.00 0.00 TIP3 H +ATOM 65417 H2 TIP3 13717 -9.974 -11.940 -44.744 1.00 0.00 TIP3 H +ATOM 65418 OH2 TIP3 13718 -10.976 -13.817 -46.958 1.00 0.00 TIP3 O +ATOM 65419 H1 TIP3 13718 -10.200 -13.412 -46.539 1.00 0.00 TIP3 H +ATOM 65420 H2 TIP3 13718 -10.477 -14.054 -47.746 1.00 0.00 TIP3 H +ATOM 65421 OH2 TIP3 13719 -3.228 -12.540 -35.827 1.00 0.00 TIP3 O +ATOM 65422 H1 TIP3 13719 -3.767 -11.733 -35.657 1.00 0.00 TIP3 H +ATOM 65423 H2 TIP3 13719 -2.567 -12.205 -36.464 1.00 0.00 TIP3 H +ATOM 65424 OH2 TIP3 13720 -7.000 -11.576 -43.053 1.00 0.00 TIP3 O +ATOM 65425 H1 TIP3 13720 -7.926 -11.500 -42.721 1.00 0.00 TIP3 H +ATOM 65426 H2 TIP3 13720 -6.711 -12.413 -42.665 1.00 0.00 TIP3 H +ATOM 65427 OH2 TIP3 13721 -7.255 -13.566 -34.210 1.00 0.00 TIP3 O +ATOM 65428 H1 TIP3 13721 -7.340 -12.820 -33.590 1.00 0.00 TIP3 H +ATOM 65429 H2 TIP3 13721 -7.970 -13.327 -34.832 1.00 0.00 TIP3 H +ATOM 65430 OH2 TIP3 13722 -15.634 -11.114 -41.346 1.00 0.00 TIP3 O +ATOM 65431 H1 TIP3 13722 -15.936 -11.497 -42.206 1.00 0.00 TIP3 H +ATOM 65432 H2 TIP3 13722 -15.002 -11.794 -41.019 1.00 0.00 TIP3 H +ATOM 65433 OH2 TIP3 13723 -14.350 -7.724 -38.650 1.00 0.00 TIP3 O +ATOM 65434 H1 TIP3 13723 -14.328 -8.186 -39.504 1.00 0.00 TIP3 H +ATOM 65435 H2 TIP3 13723 -13.538 -8.068 -38.229 1.00 0.00 TIP3 H +ATOM 65436 OH2 TIP3 13724 -15.318 -12.366 -37.668 1.00 0.00 TIP3 O +ATOM 65437 H1 TIP3 13724 -14.789 -12.282 -38.488 1.00 0.00 TIP3 H +ATOM 65438 H2 TIP3 13724 -14.901 -11.693 -37.086 1.00 0.00 TIP3 H +ATOM 65439 OH2 TIP3 13725 -8.834 -6.759 -36.918 1.00 0.00 TIP3 O +ATOM 65440 H1 TIP3 13725 -9.141 -6.071 -36.303 1.00 0.00 TIP3 H +ATOM 65441 H2 TIP3 13725 -9.215 -7.561 -36.495 1.00 0.00 TIP3 H +ATOM 65442 OH2 TIP3 13726 -14.355 -7.924 -33.013 1.00 0.00 TIP3 O +ATOM 65443 H1 TIP3 13726 -14.786 -7.222 -32.481 1.00 0.00 TIP3 H +ATOM 65444 H2 TIP3 13726 -15.035 -8.137 -33.693 1.00 0.00 TIP3 H +ATOM 65445 OH2 TIP3 13727 -8.401 -12.461 -45.062 1.00 0.00 TIP3 O +ATOM 65446 H1 TIP3 13727 -7.604 -12.279 -44.541 1.00 0.00 TIP3 H +ATOM 65447 H2 TIP3 13727 -8.161 -12.200 -45.993 1.00 0.00 TIP3 H +ATOM 65448 OH2 TIP3 13728 -17.372 -11.757 -33.875 1.00 0.00 TIP3 O +ATOM 65449 H1 TIP3 13728 -17.295 -11.096 -33.169 1.00 0.00 TIP3 H +ATOM 65450 H2 TIP3 13728 -18.329 -11.719 -34.019 1.00 0.00 TIP3 H +ATOM 65451 OH2 TIP3 13729 -10.620 -5.822 -42.145 1.00 0.00 TIP3 O +ATOM 65452 H1 TIP3 13729 -10.212 -5.534 -41.318 1.00 0.00 TIP3 H +ATOM 65453 H2 TIP3 13729 -11.181 -5.075 -42.386 1.00 0.00 TIP3 H +ATOM 65454 OH2 TIP3 13730 -16.037 -5.942 -32.273 1.00 0.00 TIP3 O +ATOM 65455 H1 TIP3 13730 -16.155 -5.988 -33.243 1.00 0.00 TIP3 H +ATOM 65456 H2 TIP3 13730 -16.958 -6.057 -31.970 1.00 0.00 TIP3 H +ATOM 65457 OH2 TIP3 13731 -4.578 -20.845 -45.628 1.00 0.00 TIP3 O +ATOM 65458 H1 TIP3 13731 -5.553 -20.777 -45.489 1.00 0.00 TIP3 H +ATOM 65459 H2 TIP3 13731 -4.396 -20.014 -46.112 1.00 0.00 TIP3 H +ATOM 65460 OH2 TIP3 13732 -16.710 -12.107 -43.679 1.00 0.00 TIP3 O +ATOM 65461 H1 TIP3 13732 -16.952 -11.323 -44.220 1.00 0.00 TIP3 H +ATOM 65462 H2 TIP3 13732 -17.313 -12.780 -43.997 1.00 0.00 TIP3 H +ATOM 65463 OH2 TIP3 13733 -3.486 -6.436 -47.326 1.00 0.00 TIP3 O +ATOM 65464 H1 TIP3 13733 -3.322 -5.489 -47.167 1.00 0.00 TIP3 H +ATOM 65465 H2 TIP3 13733 -2.581 -6.767 -47.304 1.00 0.00 TIP3 H +ATOM 65466 OH2 TIP3 13734 -20.608 -9.627 -34.814 1.00 0.00 TIP3 O +ATOM 65467 H1 TIP3 13734 -21.001 -9.770 -35.691 1.00 0.00 TIP3 H +ATOM 65468 H2 TIP3 13734 -20.443 -10.570 -34.589 1.00 0.00 TIP3 H +ATOM 65469 OH2 TIP3 13735 -20.697 -6.966 -37.973 1.00 0.00 TIP3 O +ATOM 65470 H1 TIP3 13735 -19.770 -7.091 -38.203 1.00 0.00 TIP3 H +ATOM 65471 H2 TIP3 13735 -20.677 -6.011 -37.830 1.00 0.00 TIP3 H +ATOM 65472 OH2 TIP3 13736 -11.634 -6.655 -33.541 1.00 0.00 TIP3 O +ATOM 65473 H1 TIP3 13736 -11.491 -5.905 -32.941 1.00 0.00 TIP3 H +ATOM 65474 H2 TIP3 13736 -12.471 -7.057 -33.240 1.00 0.00 TIP3 H +ATOM 65475 OH2 TIP3 13737 -11.093 -2.945 -43.754 1.00 0.00 TIP3 O +ATOM 65476 H1 TIP3 13737 -11.327 -3.007 -44.692 1.00 0.00 TIP3 H +ATOM 65477 H2 TIP3 13737 -11.191 -1.999 -43.530 1.00 0.00 TIP3 H +ATOM 65478 OH2 TIP3 13738 -17.504 -4.009 -41.861 1.00 0.00 TIP3 O +ATOM 65479 H1 TIP3 13738 -17.400 -4.458 -40.997 1.00 0.00 TIP3 H +ATOM 65480 H2 TIP3 13738 -18.345 -4.460 -42.134 1.00 0.00 TIP3 H +ATOM 65481 OH2 TIP3 13739 -8.131 -3.698 -46.743 1.00 0.00 TIP3 O +ATOM 65482 H1 TIP3 13739 -7.624 -4.434 -47.174 1.00 0.00 TIP3 H +ATOM 65483 H2 TIP3 13739 -8.053 -3.969 -45.804 1.00 0.00 TIP3 H +ATOM 65484 OH2 TIP3 13740 -8.424 -3.756 -43.988 1.00 0.00 TIP3 O +ATOM 65485 H1 TIP3 13740 -9.382 -3.708 -43.796 1.00 0.00 TIP3 H +ATOM 65486 H2 TIP3 13740 -8.162 -4.487 -43.399 1.00 0.00 TIP3 H +ATOM 65487 OH2 TIP3 13741 -5.434 -14.755 -31.941 1.00 0.00 TIP3 O +ATOM 65488 H1 TIP3 13741 -5.959 -14.307 -32.621 1.00 0.00 TIP3 H +ATOM 65489 H2 TIP3 13741 -5.473 -15.681 -32.224 1.00 0.00 TIP3 H +ATOM 65490 OH2 TIP3 13742 -18.385 -8.229 -33.875 1.00 0.00 TIP3 O +ATOM 65491 H1 TIP3 13742 -18.084 -8.683 -33.058 1.00 0.00 TIP3 H +ATOM 65492 H2 TIP3 13742 -19.165 -8.759 -34.126 1.00 0.00 TIP3 H +ATOM 65493 OH2 TIP3 13743 -15.577 -19.846 -37.957 1.00 0.00 TIP3 O +ATOM 65494 H1 TIP3 13743 -16.477 -19.997 -38.323 1.00 0.00 TIP3 H +ATOM 65495 H2 TIP3 13743 -15.753 -19.065 -37.408 1.00 0.00 TIP3 H +ATOM 65496 OH2 TIP3 13744 -10.923 -20.217 -34.614 1.00 0.00 TIP3 O +ATOM 65497 H1 TIP3 13744 -10.541 -20.628 -33.816 1.00 0.00 TIP3 H +ATOM 65498 H2 TIP3 13744 -11.895 -20.294 -34.464 1.00 0.00 TIP3 H +ATOM 65499 OH2 TIP3 13745 -7.671 -16.299 -33.677 1.00 0.00 TIP3 O +ATOM 65500 H1 TIP3 13745 -8.240 -16.562 -32.913 1.00 0.00 TIP3 H +ATOM 65501 H2 TIP3 13745 -7.889 -15.374 -33.872 1.00 0.00 TIP3 H +ATOM 65502 OH2 TIP3 13746 -6.401 -10.703 -48.195 1.00 0.00 TIP3 O +ATOM 65503 H1 TIP3 13746 -6.902 -11.458 -48.585 1.00 0.00 TIP3 H +ATOM 65504 H2 TIP3 13746 -5.760 -11.168 -47.658 1.00 0.00 TIP3 H +ATOM 65505 OH2 TIP3 13747 -11.249 -17.632 -47.241 1.00 0.00 TIP3 O +ATOM 65506 H1 TIP3 13747 -11.617 -17.698 -46.344 1.00 0.00 TIP3 H +ATOM 65507 H2 TIP3 13747 -11.674 -18.444 -47.591 1.00 0.00 TIP3 H +ATOM 65508 OH2 TIP3 13748 -15.478 -14.852 -36.639 1.00 0.00 TIP3 O +ATOM 65509 H1 TIP3 13748 -16.228 -14.855 -36.018 1.00 0.00 TIP3 H +ATOM 65510 H2 TIP3 13748 -15.564 -13.970 -37.070 1.00 0.00 TIP3 H +ATOM 65511 OH2 TIP3 13749 -15.536 -14.778 -41.804 1.00 0.00 TIP3 O +ATOM 65512 H1 TIP3 13749 -16.481 -15.001 -41.939 1.00 0.00 TIP3 H +ATOM 65513 H2 TIP3 13749 -15.163 -15.042 -42.674 1.00 0.00 TIP3 H +ATOM 65514 OH2 TIP3 13750 -9.924 -14.194 -43.015 1.00 0.00 TIP3 O +ATOM 65515 H1 TIP3 13750 -10.381 -13.420 -43.419 1.00 0.00 TIP3 H +ATOM 65516 H2 TIP3 13750 -9.332 -14.453 -43.750 1.00 0.00 TIP3 H +ATOM 65517 OH2 TIP3 13751 -10.979 -14.046 -31.625 1.00 0.00 TIP3 O +ATOM 65518 H1 TIP3 13751 -11.477 -14.834 -31.313 1.00 0.00 TIP3 H +ATOM 65519 H2 TIP3 13751 -10.131 -14.139 -31.156 1.00 0.00 TIP3 H +ATOM 65520 OH2 TIP3 13752 -8.905 -14.643 -40.134 1.00 0.00 TIP3 O +ATOM 65521 H1 TIP3 13752 -9.319 -14.163 -40.874 1.00 0.00 TIP3 H +ATOM 65522 H2 TIP3 13752 -8.942 -15.535 -40.569 1.00 0.00 TIP3 H +ATOM 65523 OH2 TIP3 13753 -17.882 -14.669 -35.051 1.00 0.00 TIP3 O +ATOM 65524 H1 TIP3 13753 -17.728 -14.267 -34.181 1.00 0.00 TIP3 H +ATOM 65525 H2 TIP3 13753 -18.298 -15.507 -34.796 1.00 0.00 TIP3 H +ATOM 65526 OH2 TIP3 13754 -14.511 -17.144 -48.120 1.00 0.00 TIP3 O +ATOM 65527 H1 TIP3 13754 -14.927 -17.649 -47.388 1.00 0.00 TIP3 H +ATOM 65528 H2 TIP3 13754 -15.253 -16.770 -48.615 1.00 0.00 TIP3 H +ATOM 65529 OH2 TIP3 13755 -21.208 -17.561 -40.982 1.00 0.00 TIP3 O +ATOM 65530 H1 TIP3 13755 -20.497 -17.597 -40.308 1.00 0.00 TIP3 H +ATOM 65531 H2 TIP3 13755 -20.786 -17.892 -41.798 1.00 0.00 TIP3 H +ATOM 65532 OH2 TIP3 13756 -19.966 -16.834 -45.675 1.00 0.00 TIP3 O +ATOM 65533 H1 TIP3 13756 -19.419 -16.255 -46.246 1.00 0.00 TIP3 H +ATOM 65534 H2 TIP3 13756 -20.631 -16.177 -45.377 1.00 0.00 TIP3 H +ATOM 65535 OH2 TIP3 13757 -9.712 -13.191 -35.705 1.00 0.00 TIP3 O +ATOM 65536 H1 TIP3 13757 -9.373 -13.929 -36.261 1.00 0.00 TIP3 H +ATOM 65537 H2 TIP3 13757 -10.247 -13.670 -35.037 1.00 0.00 TIP3 H +ATOM 65538 OH2 TIP3 13758 -12.956 -17.143 -40.788 1.00 0.00 TIP3 O +ATOM 65539 H1 TIP3 13758 -13.887 -17.221 -40.509 1.00 0.00 TIP3 H +ATOM 65540 H2 TIP3 13758 -12.462 -17.454 -40.012 1.00 0.00 TIP3 H +ATOM 65541 OH2 TIP3 13759 -18.165 -15.658 -41.939 1.00 0.00 TIP3 O +ATOM 65542 H1 TIP3 13759 -19.037 -15.481 -42.343 1.00 0.00 TIP3 H +ATOM 65543 H2 TIP3 13759 -17.881 -16.481 -42.382 1.00 0.00 TIP3 H +ATOM 65544 OH2 TIP3 13760 -14.541 -15.559 -44.305 1.00 0.00 TIP3 O +ATOM 65545 H1 TIP3 13760 -13.570 -15.509 -44.168 1.00 0.00 TIP3 H +ATOM 65546 H2 TIP3 13760 -14.746 -14.904 -44.989 1.00 0.00 TIP3 H +ATOM 65547 OH2 TIP3 13761 -8.565 -17.914 -37.647 1.00 0.00 TIP3 O +ATOM 65548 H1 TIP3 13761 -9.215 -17.945 -36.916 1.00 0.00 TIP3 H +ATOM 65549 H2 TIP3 13761 -9.076 -18.283 -38.382 1.00 0.00 TIP3 H +ATOM 65550 OH2 TIP3 13762 -15.789 -14.431 -46.734 1.00 0.00 TIP3 O +ATOM 65551 H1 TIP3 13762 -16.332 -14.814 -47.445 1.00 0.00 TIP3 H +ATOM 65552 H2 TIP3 13762 -14.979 -14.213 -47.224 1.00 0.00 TIP3 H +ATOM 65553 OH2 TIP3 13763 -17.700 -9.832 -31.687 1.00 0.00 TIP3 O +ATOM 65554 H1 TIP3 13763 -16.971 -9.612 -31.084 1.00 0.00 TIP3 H +ATOM 65555 H2 TIP3 13763 -18.448 -9.849 -31.057 1.00 0.00 TIP3 H +ATOM 65556 OH2 TIP3 13764 -11.685 -14.441 -38.917 1.00 0.00 TIP3 O +ATOM 65557 H1 TIP3 13764 -11.128 -14.995 -39.473 1.00 0.00 TIP3 H +ATOM 65558 H2 TIP3 13764 -11.860 -15.007 -38.154 1.00 0.00 TIP3 H +ATOM 65559 OH2 TIP3 13765 -16.705 -18.283 -42.469 1.00 0.00 TIP3 O +ATOM 65560 H1 TIP3 13765 -17.027 -19.203 -42.439 1.00 0.00 TIP3 H +ATOM 65561 H2 TIP3 13765 -15.921 -18.388 -43.028 1.00 0.00 TIP3 H +ATOM 65562 OH2 TIP3 13766 -13.059 -16.134 -36.510 1.00 0.00 TIP3 O +ATOM 65563 H1 TIP3 13766 -13.877 -15.597 -36.446 1.00 0.00 TIP3 H +ATOM 65564 H2 TIP3 13766 -12.504 -15.753 -35.802 1.00 0.00 TIP3 H +ATOM 65565 OH2 TIP3 13767 -12.488 -9.867 -44.795 1.00 0.00 TIP3 O +ATOM 65566 H1 TIP3 13767 -13.262 -10.375 -45.139 1.00 0.00 TIP3 H +ATOM 65567 H2 TIP3 13767 -12.750 -9.734 -43.861 1.00 0.00 TIP3 H +ATOM 65568 OH2 TIP3 13768 -5.171 -10.856 -36.193 1.00 0.00 TIP3 O +ATOM 65569 H1 TIP3 13768 -4.695 -10.116 -36.630 1.00 0.00 TIP3 H +ATOM 65570 H2 TIP3 13768 -6.112 -10.734 -36.351 1.00 0.00 TIP3 H +ATOM 65571 OH2 TIP3 13769 -8.669 -17.007 -46.623 1.00 0.00 TIP3 O +ATOM 65572 H1 TIP3 13769 -9.640 -16.877 -46.697 1.00 0.00 TIP3 H +ATOM 65573 H2 TIP3 13769 -8.344 -16.165 -46.257 1.00 0.00 TIP3 H +ATOM 65574 OH2 TIP3 13770 -10.987 -9.607 -33.623 1.00 0.00 TIP3 O +ATOM 65575 H1 TIP3 13770 -11.277 -10.087 -32.832 1.00 0.00 TIP3 H +ATOM 65576 H2 TIP3 13770 -11.248 -8.702 -33.427 1.00 0.00 TIP3 H +ATOM 65577 OH2 TIP3 13771 -7.888 -15.096 -44.959 1.00 0.00 TIP3 O +ATOM 65578 H1 TIP3 13771 -6.949 -15.273 -44.750 1.00 0.00 TIP3 H +ATOM 65579 H2 TIP3 13771 -7.821 -14.325 -45.563 1.00 0.00 TIP3 H +ATOM 65580 OH2 TIP3 13772 -17.321 -10.487 -38.981 1.00 0.00 TIP3 O +ATOM 65581 H1 TIP3 13772 -16.711 -10.599 -39.737 1.00 0.00 TIP3 H +ATOM 65582 H2 TIP3 13772 -17.279 -11.346 -38.529 1.00 0.00 TIP3 H +ATOM 65583 OH2 TIP3 13773 -10.410 -8.415 -45.776 1.00 0.00 TIP3 O +ATOM 65584 H1 TIP3 13773 -10.776 -7.580 -45.408 1.00 0.00 TIP3 H +ATOM 65585 H2 TIP3 13773 -11.101 -9.076 -45.553 1.00 0.00 TIP3 H +ATOM 65586 OH2 TIP3 13774 -20.362 -12.109 -33.746 1.00 0.00 TIP3 O +ATOM 65587 H1 TIP3 13774 -20.229 -12.564 -32.894 1.00 0.00 TIP3 H +ATOM 65588 H2 TIP3 13774 -20.985 -12.693 -34.217 1.00 0.00 TIP3 H +ATOM 65589 OH2 TIP3 13775 -13.346 -12.527 -31.598 1.00 0.00 TIP3 O +ATOM 65590 H1 TIP3 13775 -13.684 -12.888 -32.432 1.00 0.00 TIP3 H +ATOM 65591 H2 TIP3 13775 -12.436 -12.888 -31.595 1.00 0.00 TIP3 H +ATOM 65592 OH2 TIP3 13776 -8.721 -7.282 -33.633 1.00 0.00 TIP3 O +ATOM 65593 H1 TIP3 13776 -9.622 -6.983 -33.818 1.00 0.00 TIP3 H +ATOM 65594 H2 TIP3 13776 -8.658 -6.973 -32.709 1.00 0.00 TIP3 H +ATOM 65595 OH2 TIP3 13777 -2.976 -15.032 -45.077 1.00 0.00 TIP3 O +ATOM 65596 H1 TIP3 13777 -3.555 -15.292 -45.840 1.00 0.00 TIP3 H +ATOM 65597 H2 TIP3 13777 -2.897 -14.099 -45.369 1.00 0.00 TIP3 H +ATOM 65598 OH2 TIP3 13778 -4.772 -6.201 -44.893 1.00 0.00 TIP3 O +ATOM 65599 H1 TIP3 13778 -5.073 -7.030 -44.510 1.00 0.00 TIP3 H +ATOM 65600 H2 TIP3 13778 -4.389 -6.458 -45.749 1.00 0.00 TIP3 H +ATOM 65601 OH2 TIP3 13779 -7.565 -11.596 -37.692 1.00 0.00 TIP3 O +ATOM 65602 H1 TIP3 13779 -8.518 -11.736 -37.863 1.00 0.00 TIP3 H +ATOM 65603 H2 TIP3 13779 -7.216 -12.335 -38.237 1.00 0.00 TIP3 H +ATOM 65604 OH2 TIP3 13780 -14.976 -7.042 -41.622 1.00 0.00 TIP3 O +ATOM 65605 H1 TIP3 13780 -14.494 -6.223 -41.825 1.00 0.00 TIP3 H +ATOM 65606 H2 TIP3 13780 -15.856 -6.823 -41.968 1.00 0.00 TIP3 H +ATOM 65607 OH2 TIP3 13781 -19.211 -12.182 -47.063 1.00 0.00 TIP3 O +ATOM 65608 H1 TIP3 13781 -18.653 -11.515 -46.625 1.00 0.00 TIP3 H +ATOM 65609 H2 TIP3 13781 -20.114 -11.893 -46.821 1.00 0.00 TIP3 H +ATOM 65610 OH2 TIP3 13782 -13.597 -9.371 -42.150 1.00 0.00 TIP3 O +ATOM 65611 H1 TIP3 13782 -13.931 -8.462 -42.028 1.00 0.00 TIP3 H +ATOM 65612 H2 TIP3 13782 -14.264 -9.897 -41.667 1.00 0.00 TIP3 H +ATOM 65613 OH2 TIP3 13783 -13.169 -5.142 -35.649 1.00 0.00 TIP3 O +ATOM 65614 H1 TIP3 13783 -12.643 -4.413 -35.995 1.00 0.00 TIP3 H +ATOM 65615 H2 TIP3 13783 -12.539 -5.587 -35.052 1.00 0.00 TIP3 H +ATOM 65616 OH2 TIP3 13784 -14.873 -4.416 -42.604 1.00 0.00 TIP3 O +ATOM 65617 H1 TIP3 13784 -15.836 -4.290 -42.430 1.00 0.00 TIP3 H +ATOM 65618 H2 TIP3 13784 -14.521 -3.565 -42.284 1.00 0.00 TIP3 H +ATOM 65619 OH2 TIP3 13785 -9.561 -9.213 -36.082 1.00 0.00 TIP3 O +ATOM 65620 H1 TIP3 13785 -9.964 -9.304 -35.186 1.00 0.00 TIP3 H +ATOM 65621 H2 TIP3 13785 -9.144 -10.079 -36.148 1.00 0.00 TIP3 H +ATOM 65622 OH2 TIP3 13786 -7.209 -8.005 -46.962 1.00 0.00 TIP3 O +ATOM 65623 H1 TIP3 13786 -6.918 -8.598 -46.242 1.00 0.00 TIP3 H +ATOM 65624 H2 TIP3 13786 -8.130 -8.298 -46.987 1.00 0.00 TIP3 H +ATOM 65625 OH2 TIP3 13787 -6.651 -4.743 -33.724 1.00 0.00 TIP3 O +ATOM 65626 H1 TIP3 13787 -7.510 -5.073 -34.010 1.00 0.00 TIP3 H +ATOM 65627 H2 TIP3 13787 -6.590 -3.892 -34.180 1.00 0.00 TIP3 H +ATOM 65628 OH2 TIP3 13788 -2.818 -3.762 -46.748 1.00 0.00 TIP3 O +ATOM 65629 H1 TIP3 13788 -2.120 -3.091 -46.922 1.00 0.00 TIP3 H +ATOM 65630 H2 TIP3 13788 -3.519 -3.149 -46.432 1.00 0.00 TIP3 H +ATOM 65631 OH2 TIP3 13789 -18.704 -17.360 -34.193 1.00 0.00 TIP3 O +ATOM 65632 H1 TIP3 13789 -19.613 -17.012 -34.211 1.00 0.00 TIP3 H +ATOM 65633 H2 TIP3 13789 -18.815 -18.201 -33.722 1.00 0.00 TIP3 H +ATOM 65634 OH2 TIP3 13790 -6.502 -9.479 -44.758 1.00 0.00 TIP3 O +ATOM 65635 H1 TIP3 13790 -6.715 -10.272 -44.221 1.00 0.00 TIP3 H +ATOM 65636 H2 TIP3 13790 -5.544 -9.445 -44.620 1.00 0.00 TIP3 H +ATOM 65637 OH2 TIP3 13791 -19.198 -5.691 -35.759 1.00 0.00 TIP3 O +ATOM 65638 H1 TIP3 13791 -18.704 -6.531 -35.767 1.00 0.00 TIP3 H +ATOM 65639 H2 TIP3 13791 -18.774 -5.269 -34.996 1.00 0.00 TIP3 H +ATOM 65640 OH2 TIP3 13792 -13.142 -7.010 -48.526 1.00 0.00 TIP3 O +ATOM 65641 H1 TIP3 13792 -13.027 -7.801 -49.080 1.00 0.00 TIP3 H +ATOM 65642 H2 TIP3 13792 -13.594 -7.430 -47.758 1.00 0.00 TIP3 H +ATOM 65643 OH2 TIP3 13793 -14.384 -7.520 -46.023 1.00 0.00 TIP3 O +ATOM 65644 H1 TIP3 13793 -14.050 -8.046 -45.284 1.00 0.00 TIP3 H +ATOM 65645 H2 TIP3 13793 -14.265 -6.600 -45.696 1.00 0.00 TIP3 H +ATOM 65646 OH2 TIP3 13794 -17.726 -10.306 -45.575 1.00 0.00 TIP3 O +ATOM 65647 H1 TIP3 13794 -18.496 -9.927 -45.076 1.00 0.00 TIP3 H +ATOM 65648 H2 TIP3 13794 -17.308 -9.487 -45.894 1.00 0.00 TIP3 H +ATOM 65649 OH2 TIP3 13795 -9.962 -17.579 -35.217 1.00 0.00 TIP3 O +ATOM 65650 H1 TIP3 13795 -9.217 -17.522 -34.613 1.00 0.00 TIP3 H +ATOM 65651 H2 TIP3 13795 -10.352 -18.446 -34.986 1.00 0.00 TIP3 H +ATOM 65652 OH2 TIP3 13796 -9.309 -17.941 -44.286 1.00 0.00 TIP3 O +ATOM 65653 H1 TIP3 13796 -8.954 -17.469 -45.058 1.00 0.00 TIP3 H +ATOM 65654 H2 TIP3 13796 -8.762 -17.735 -43.525 1.00 0.00 TIP3 H +ATOM 65655 OH2 TIP3 13797 -11.538 -5.836 -45.340 1.00 0.00 TIP3 O +ATOM 65656 H1 TIP3 13797 -12.394 -5.361 -45.276 1.00 0.00 TIP3 H +ATOM 65657 H2 TIP3 13797 -11.015 -5.308 -45.947 1.00 0.00 TIP3 H +ATOM 65658 OH2 TIP3 13798 -12.096 -16.170 -43.337 1.00 0.00 TIP3 O +ATOM 65659 H1 TIP3 13798 -11.243 -15.706 -43.262 1.00 0.00 TIP3 H +ATOM 65660 H2 TIP3 13798 -12.259 -16.496 -42.429 1.00 0.00 TIP3 H +ATOM 65661 OH2 TIP3 13799 -11.435 -15.237 -34.136 1.00 0.00 TIP3 O +ATOM 65662 H1 TIP3 13799 -11.386 -14.704 -33.317 1.00 0.00 TIP3 H +ATOM 65663 H2 TIP3 13799 -10.781 -15.943 -34.037 1.00 0.00 TIP3 H +ATOM 65664 OH2 TIP3 13800 -11.704 -19.075 -42.752 1.00 0.00 TIP3 O +ATOM 65665 H1 TIP3 13800 -11.636 -18.646 -41.895 1.00 0.00 TIP3 H +ATOM 65666 H2 TIP3 13800 -10.742 -18.926 -42.964 1.00 0.00 TIP3 H +ATOM 65667 OH2 TIP3 13801 -14.102 -4.869 -45.296 1.00 0.00 TIP3 O +ATOM 65668 H1 TIP3 13801 -14.089 -4.072 -45.876 1.00 0.00 TIP3 H +ATOM 65669 H2 TIP3 13801 -14.406 -4.484 -44.444 1.00 0.00 TIP3 H +ATOM 65670 OH2 TIP3 13802 -15.513 -18.112 -45.758 1.00 0.00 TIP3 O +ATOM 65671 H1 TIP3 13802 -15.525 -17.223 -45.348 1.00 0.00 TIP3 H +ATOM 65672 H2 TIP3 13802 -14.607 -18.400 -45.502 1.00 0.00 TIP3 H +ATOM 65673 OH2 TIP3 13803 -5.298 -17.391 -33.273 1.00 0.00 TIP3 O +ATOM 65674 H1 TIP3 13803 -6.215 -17.047 -33.418 1.00 0.00 TIP3 H +ATOM 65675 H2 TIP3 13803 -4.984 -17.434 -34.195 1.00 0.00 TIP3 H +ATOM 65676 OH2 TIP3 13804 -6.639 -13.613 -39.279 1.00 0.00 TIP3 O +ATOM 65677 H1 TIP3 13804 -7.503 -13.991 -39.580 1.00 0.00 TIP3 H +ATOM 65678 H2 TIP3 13804 -6.266 -14.380 -38.786 1.00 0.00 TIP3 H +ATOM 65679 OH2 TIP3 13805 -17.273 -7.690 -46.723 1.00 0.00 TIP3 O +ATOM 65680 H1 TIP3 13805 -16.620 -7.083 -46.342 1.00 0.00 TIP3 H +ATOM 65681 H2 TIP3 13805 -16.736 -8.146 -47.395 1.00 0.00 TIP3 H +ATOM 65682 OH2 TIP3 13806 -18.967 -14.987 -47.517 1.00 0.00 TIP3 O +ATOM 65683 H1 TIP3 13806 -18.910 -14.033 -47.303 1.00 0.00 TIP3 H +ATOM 65684 H2 TIP3 13806 -19.839 -15.112 -47.908 1.00 0.00 TIP3 H +ATOM 65685 OH2 TIP3 13807 -5.634 -4.316 -37.687 1.00 0.00 TIP3 O +ATOM 65686 H1 TIP3 13807 -5.671 -3.609 -38.363 1.00 0.00 TIP3 H +ATOM 65687 H2 TIP3 13807 -4.668 -4.282 -37.495 1.00 0.00 TIP3 H +ATOM 65688 OH2 TIP3 13808 -18.118 -20.204 -38.784 1.00 0.00 TIP3 O +ATOM 65689 H1 TIP3 13808 -18.270 -20.208 -39.752 1.00 0.00 TIP3 H +ATOM 65690 H2 TIP3 13808 -18.519 -21.066 -38.551 1.00 0.00 TIP3 H +ATOM 65691 OH2 TIP3 13809 -18.999 -6.103 -42.516 1.00 0.00 TIP3 O +ATOM 65692 H1 TIP3 13809 -19.954 -6.058 -42.733 1.00 0.00 TIP3 H +ATOM 65693 H2 TIP3 13809 -18.693 -5.906 -43.409 1.00 0.00 TIP3 H +ATOM 65694 OH2 TIP3 13810 -20.095 -3.663 -31.362 1.00 0.00 TIP3 O +ATOM 65695 H1 TIP3 13810 -19.340 -3.759 -30.738 1.00 0.00 TIP3 H +ATOM 65696 H2 TIP3 13810 -20.176 -4.559 -31.704 1.00 0.00 TIP3 H +ATOM 65697 OH2 TIP3 13811 -15.246 -4.684 -29.828 1.00 0.00 TIP3 O +ATOM 65698 H1 TIP3 13811 -14.529 -5.226 -29.454 1.00 0.00 TIP3 H +ATOM 65699 H2 TIP3 13811 -15.302 -5.020 -30.743 1.00 0.00 TIP3 H +ATOM 65700 OH2 TIP3 13812 -11.113 -5.154 -48.375 1.00 0.00 TIP3 O +ATOM 65701 H1 TIP3 13812 -11.807 -5.826 -48.172 1.00 0.00 TIP3 H +ATOM 65702 H2 TIP3 13812 -10.402 -5.784 -48.602 1.00 0.00 TIP3 H +ATOM 65703 OH2 TIP3 13813 -6.553 -5.413 -48.178 1.00 0.00 TIP3 O +ATOM 65704 H1 TIP3 13813 -6.315 -6.219 -47.680 1.00 0.00 TIP3 H +ATOM 65705 H2 TIP3 13813 -5.796 -5.300 -48.767 1.00 0.00 TIP3 H +ATOM 65706 OH2 TIP3 13814 -20.106 -9.868 -30.374 1.00 0.00 TIP3 O +ATOM 65707 H1 TIP3 13814 -19.899 -10.783 -30.648 1.00 0.00 TIP3 H +ATOM 65708 H2 TIP3 13814 -20.799 -9.634 -31.014 1.00 0.00 TIP3 H +ATOM 65709 OH2 TIP3 13815 -15.697 -9.517 -48.415 1.00 0.00 TIP3 O +ATOM 65710 H1 TIP3 13815 -15.568 -10.262 -47.808 1.00 0.00 TIP3 H +ATOM 65711 H2 TIP3 13815 -14.914 -9.629 -48.986 1.00 0.00 TIP3 H +ATOM 65712 OH2 TIP3 13816 -13.366 -9.848 -31.012 1.00 0.00 TIP3 O +ATOM 65713 H1 TIP3 13816 -13.677 -9.538 -31.880 1.00 0.00 TIP3 H +ATOM 65714 H2 TIP3 13816 -13.260 -10.822 -31.129 1.00 0.00 TIP3 H +ATOM 65715 OH2 TIP3 13817 -10.295 -8.347 -48.595 1.00 0.00 TIP3 O +ATOM 65716 H1 TIP3 13817 -10.496 -8.366 -47.647 1.00 0.00 TIP3 H +ATOM 65717 H2 TIP3 13817 -10.394 -9.316 -48.788 1.00 0.00 TIP3 H +ATOM 65718 OH2 TIP3 13818 -7.661 -10.068 -33.740 1.00 0.00 TIP3 O +ATOM 65719 H1 TIP3 13818 -6.832 -9.535 -33.608 1.00 0.00 TIP3 H +ATOM 65720 H2 TIP3 13818 -8.314 -9.370 -33.554 1.00 0.00 TIP3 H +ATOM 65721 OH2 TIP3 13819 -19.086 -12.624 -30.991 1.00 0.00 TIP3 O +ATOM 65722 H1 TIP3 13819 -18.675 -13.494 -31.074 1.00 0.00 TIP3 H +ATOM 65723 H2 TIP3 13819 -19.333 -12.625 -30.054 1.00 0.00 TIP3 H +ATOM 65724 OH2 TIP3 13820 -14.437 -11.507 -45.891 1.00 0.00 TIP3 O +ATOM 65725 H1 TIP3 13820 -15.016 -12.048 -45.330 1.00 0.00 TIP3 H +ATOM 65726 H2 TIP3 13820 -14.134 -12.157 -46.568 1.00 0.00 TIP3 H +ATOM 65727 OH2 TIP3 13821 -15.228 -13.725 -33.681 1.00 0.00 TIP3 O +ATOM 65728 H1 TIP3 13821 -15.800 -12.988 -33.423 1.00 0.00 TIP3 H +ATOM 65729 H2 TIP3 13821 -14.799 -13.339 -34.463 1.00 0.00 TIP3 H +ATOM 65730 OH2 TIP3 13822 -13.484 -13.222 -47.760 1.00 0.00 TIP3 O +ATOM 65731 H1 TIP3 13822 -13.540 -13.326 -48.731 1.00 0.00 TIP3 H +ATOM 65732 H2 TIP3 13822 -12.516 -13.331 -47.597 1.00 0.00 TIP3 H +ATOM 65733 OH2 TIP3 13823 -10.119 -11.219 -30.387 1.00 0.00 TIP3 O +ATOM 65734 H1 TIP3 13823 -9.166 -11.101 -30.380 1.00 0.00 TIP3 H +ATOM 65735 H2 TIP3 13823 -10.304 -11.911 -29.727 1.00 0.00 TIP3 H +ATOM 65736 OH2 TIP3 13824 -3.803 -10.936 -48.417 1.00 0.00 TIP3 O +ATOM 65737 H1 TIP3 13824 -4.330 -11.325 -49.147 1.00 0.00 TIP3 H +ATOM 65738 H2 TIP3 13824 -4.061 -9.986 -48.527 1.00 0.00 TIP3 H +ATOM 65739 OH2 TIP3 13825 -14.811 -16.321 -32.638 1.00 0.00 TIP3 O +ATOM 65740 H1 TIP3 13825 -14.690 -17.021 -33.308 1.00 0.00 TIP3 H +ATOM 65741 H2 TIP3 13825 -14.866 -15.503 -33.172 1.00 0.00 TIP3 H +ATOM 65742 OH2 TIP3 13826 -14.398 -17.963 -35.048 1.00 0.00 TIP3 O +ATOM 65743 H1 TIP3 13826 -13.893 -17.475 -35.744 1.00 0.00 TIP3 H +ATOM 65744 H2 TIP3 13826 -15.293 -18.009 -35.449 1.00 0.00 TIP3 H +ATOM 65745 OH2 TIP3 13827 -12.886 -12.402 -34.799 1.00 0.00 TIP3 O +ATOM 65746 H1 TIP3 13827 -12.128 -12.579 -35.366 1.00 0.00 TIP3 H +ATOM 65747 H2 TIP3 13827 -13.257 -11.575 -35.150 1.00 0.00 TIP3 H +ATOM 65748 OH2 TIP3 13828 -8.495 -14.719 -29.863 1.00 0.00 TIP3 O +ATOM 65749 H1 TIP3 13828 -8.223 -15.639 -29.981 1.00 0.00 TIP3 H +ATOM 65750 H2 TIP3 13828 -7.651 -14.239 -29.874 1.00 0.00 TIP3 H +ATOM 65751 OH2 TIP3 13829 -7.099 -11.896 -31.671 1.00 0.00 TIP3 O +ATOM 65752 H1 TIP3 13829 -7.370 -11.164 -32.251 1.00 0.00 TIP3 H +ATOM 65753 H2 TIP3 13829 -6.151 -11.891 -31.901 1.00 0.00 TIP3 H +ATOM 65754 OH2 TIP3 13830 -16.349 -15.076 -30.696 1.00 0.00 TIP3 O +ATOM 65755 H1 TIP3 13830 -17.116 -15.664 -30.841 1.00 0.00 TIP3 H +ATOM 65756 H2 TIP3 13830 -15.712 -15.446 -31.332 1.00 0.00 TIP3 H +ATOM 65757 OH2 TIP3 13831 -13.622 -20.506 -34.670 1.00 0.00 TIP3 O +ATOM 65758 H1 TIP3 13831 -13.828 -19.545 -34.758 1.00 0.00 TIP3 H +ATOM 65759 H2 TIP3 13831 -14.346 -20.872 -35.194 1.00 0.00 TIP3 H +ATOM 65760 OH2 TIP3 13832 -12.350 -16.202 -31.024 1.00 0.00 TIP3 O +ATOM 65761 H1 TIP3 13832 -12.693 -16.421 -30.134 1.00 0.00 TIP3 H +ATOM 65762 H2 TIP3 13832 -13.126 -16.393 -31.579 1.00 0.00 TIP3 H +ATOM 65763 OH2 TIP3 13833 -9.630 -17.009 -31.881 1.00 0.00 TIP3 O +ATOM 65764 H1 TIP3 13833 -10.598 -16.930 -31.806 1.00 0.00 TIP3 H +ATOM 65765 H2 TIP3 13833 -9.424 -17.664 -31.202 1.00 0.00 TIP3 H +ATOM 65766 OH2 TIP3 13834 -7.865 -18.461 -29.953 1.00 0.00 TIP3 O +ATOM 65767 H1 TIP3 13834 -8.169 -19.394 -30.026 1.00 0.00 TIP3 H +ATOM 65768 H2 TIP3 13834 -8.309 -18.101 -29.158 1.00 0.00 TIP3 H +ATOM 65769 OH2 TIP3 13835 -18.280 -17.113 -30.898 1.00 0.00 TIP3 O +ATOM 65770 H1 TIP3 13835 -18.059 -17.865 -31.474 1.00 0.00 TIP3 H +ATOM 65771 H2 TIP3 13835 -18.406 -17.549 -30.032 1.00 0.00 TIP3 H +ATOM 65772 OH2 TIP3 13836 -13.412 -21.084 -31.970 1.00 0.00 TIP3 O +ATOM 65773 H1 TIP3 13836 -12.761 -21.815 -31.954 1.00 0.00 TIP3 H +ATOM 65774 H2 TIP3 13836 -13.543 -20.996 -32.938 1.00 0.00 TIP3 H +ATOM 65775 OH2 TIP3 13837 -13.034 -19.523 -29.820 1.00 0.00 TIP3 O +ATOM 65776 H1 TIP3 13837 -13.239 -20.025 -30.644 1.00 0.00 TIP3 H +ATOM 65777 H2 TIP3 13837 -13.613 -18.741 -29.908 1.00 0.00 TIP3 H +ATOM 65778 OH2 TIP3 13838 -13.592 -2.537 -46.598 1.00 0.00 TIP3 O +ATOM 65779 H1 TIP3 13838 -12.626 -2.546 -46.600 1.00 0.00 TIP3 H +ATOM 65780 H2 TIP3 13838 -13.739 -2.002 -47.387 1.00 0.00 TIP3 H +ATOM 65781 OH2 TIP3 13839 -20.047 -8.019 -47.350 1.00 0.00 TIP3 O +ATOM 65782 H1 TIP3 13839 -19.122 -7.925 -47.028 1.00 0.00 TIP3 H +ATOM 65783 H2 TIP3 13839 -19.962 -8.706 -48.037 1.00 0.00 TIP3 H +ATOM 65784 OH2 TIP3 13840 -21.220 -2.617 -42.247 1.00 0.00 TIP3 O +ATOM 65785 H1 TIP3 13840 -21.944 -3.151 -42.656 1.00 0.00 TIP3 H +ATOM 65786 H2 TIP3 13840 -21.008 -3.259 -41.536 1.00 0.00 TIP3 H +ATOM 65787 OH2 TIP3 13841 -20.221 -4.550 -40.398 1.00 0.00 TIP3 O +ATOM 65788 H1 TIP3 13841 -20.876 -5.256 -40.300 1.00 0.00 TIP3 H +ATOM 65789 H2 TIP3 13841 -20.253 -4.118 -39.535 1.00 0.00 TIP3 H +ATOM 65790 OH2 TIP3 13842 -3.000 -3.679 -37.390 1.00 0.00 TIP3 O +ATOM 65791 H1 TIP3 13842 -2.831 -3.543 -36.445 1.00 0.00 TIP3 H +ATOM 65792 H2 TIP3 13842 -2.255 -3.183 -37.758 1.00 0.00 TIP3 H +ATOM 65793 OH2 TIP3 13843 -3.246 -4.148 -34.543 1.00 0.00 TIP3 O +ATOM 65794 H1 TIP3 13843 -3.856 -4.861 -34.839 1.00 0.00 TIP3 H +ATOM 65795 H2 TIP3 13843 -2.804 -4.583 -33.806 1.00 0.00 TIP3 H +ATOM 65796 OH2 TIP3 13844 -5.075 -8.444 -29.913 1.00 0.00 TIP3 O +ATOM 65797 H1 TIP3 13844 -5.943 -8.352 -29.503 1.00 0.00 TIP3 H +ATOM 65798 H2 TIP3 13844 -4.632 -7.649 -29.610 1.00 0.00 TIP3 H +ATOM 65799 OH2 TIP3 13845 -3.486 -10.064 -44.454 1.00 0.00 TIP3 O +ATOM 65800 H1 TIP3 13845 -2.688 -9.594 -44.171 1.00 0.00 TIP3 H +ATOM 65801 H2 TIP3 13845 -3.582 -10.713 -43.717 1.00 0.00 TIP3 H +ATOM 65802 OH2 TIP3 13846 -3.178 -11.942 -42.524 1.00 0.00 TIP3 O +ATOM 65803 H1 TIP3 13846 -3.945 -12.413 -42.130 1.00 0.00 TIP3 H +ATOM 65804 H2 TIP3 13846 -2.557 -11.817 -41.781 1.00 0.00 TIP3 H +ATOM 65805 OH2 TIP3 13847 -3.486 -9.301 -37.609 1.00 0.00 TIP3 O +ATOM 65806 H1 TIP3 13847 -2.617 -9.628 -37.903 1.00 0.00 TIP3 H +ATOM 65807 H2 TIP3 13847 -3.297 -8.337 -37.676 1.00 0.00 TIP3 H +ATOM 65808 OH2 TIP3 13848 -4.880 -6.352 -35.199 1.00 0.00 TIP3 O +ATOM 65809 H1 TIP3 13848 -5.559 -5.994 -34.587 1.00 0.00 TIP3 H +ATOM 65810 H2 TIP3 13848 -5.421 -6.685 -35.937 1.00 0.00 TIP3 H +ATOM 65811 OH2 TIP3 13849 -2.836 -12.069 -46.107 1.00 0.00 TIP3 O +ATOM 65812 H1 TIP3 13849 -3.505 -11.823 -46.783 1.00 0.00 TIP3 H +ATOM 65813 H2 TIP3 13849 -3.074 -11.420 -45.412 1.00 0.00 TIP3 H +ATOM 65814 OH2 TIP3 13850 -4.809 -14.983 -46.875 1.00 0.00 TIP3 O +ATOM 65815 H1 TIP3 13850 -4.605 -14.290 -47.537 1.00 0.00 TIP3 H +ATOM 65816 H2 TIP3 13850 -4.711 -15.628 -47.612 1.00 0.00 TIP3 H +ATOM 65817 OH2 TIP3 13851 -5.334 -13.438 -41.880 1.00 0.00 TIP3 O +ATOM 65818 H1 TIP3 13851 -5.529 -14.341 -42.044 1.00 0.00 TIP3 H +ATOM 65819 H2 TIP3 13851 -5.709 -13.256 -41.005 1.00 0.00 TIP3 H +ATOM 65820 OH2 TIP3 13852 -20.361 -11.345 -37.841 1.00 0.00 TIP3 O +ATOM 65821 H1 TIP3 13852 -20.208 -11.480 -38.806 1.00 0.00 TIP3 H +ATOM 65822 H2 TIP3 13852 -19.474 -11.595 -37.503 1.00 0.00 TIP3 H +ATOM 65823 OH2 TIP3 13853 -4.474 -11.513 -32.350 1.00 0.00 TIP3 O +ATOM 65824 H1 TIP3 13853 -3.896 -12.228 -32.019 1.00 0.00 TIP3 H +ATOM 65825 H2 TIP3 13853 -3.949 -10.714 -32.150 1.00 0.00 TIP3 H +ATOM 65826 OH2 TIP3 13854 -2.953 -13.687 -31.636 1.00 0.00 TIP3 O +ATOM 65827 H1 TIP3 13854 -3.870 -14.033 -31.728 1.00 0.00 TIP3 H +ATOM 65828 H2 TIP3 13854 -2.441 -14.515 -31.630 1.00 0.00 TIP3 H +ATOM 65829 OH2 TIP3 13855 -5.326 -17.944 -48.547 1.00 0.00 TIP3 O +ATOM 65830 H1 TIP3 13855 -4.690 -17.896 -47.809 1.00 0.00 TIP3 H +ATOM 65831 H2 TIP3 13855 -6.186 -17.775 -48.147 1.00 0.00 TIP3 H +ATOM 65832 OH2 TIP3 13856 -5.482 -15.799 -43.972 1.00 0.00 TIP3 O +ATOM 65833 H1 TIP3 13856 -5.270 -16.751 -43.828 1.00 0.00 TIP3 H +ATOM 65834 H2 TIP3 13856 -4.596 -15.419 -44.115 1.00 0.00 TIP3 H +ATOM 65835 OH2 TIP3 13857 -5.068 -15.351 -38.039 1.00 0.00 TIP3 O +ATOM 65836 H1 TIP3 13857 -4.080 -15.360 -37.989 1.00 0.00 TIP3 H +ATOM 65837 H2 TIP3 13857 -5.264 -15.371 -37.078 1.00 0.00 TIP3 H +ATOM 65838 OH2 TIP3 13858 -5.002 -14.643 -35.363 1.00 0.00 TIP3 O +ATOM 65839 H1 TIP3 13858 -5.855 -14.405 -34.928 1.00 0.00 TIP3 H +ATOM 65840 H2 TIP3 13858 -4.514 -13.794 -35.303 1.00 0.00 TIP3 H +ATOM 65841 OH2 TIP3 13859 -20.728 -16.095 -31.665 1.00 0.00 TIP3 O +ATOM 65842 H1 TIP3 13859 -19.795 -16.322 -31.478 1.00 0.00 TIP3 H +ATOM 65843 H2 TIP3 13859 -21.193 -16.932 -31.445 1.00 0.00 TIP3 H +ATOM 65844 OH2 TIP3 13860 -2.763 -20.560 -29.943 1.00 0.00 TIP3 O +ATOM 65845 H1 TIP3 13860 -2.297 -21.235 -30.486 1.00 0.00 TIP3 H +ATOM 65846 H2 TIP3 13860 -2.589 -19.764 -30.498 1.00 0.00 TIP3 H +ATOM 65847 OH2 TIP3 13861 -5.103 -18.527 -43.348 1.00 0.00 TIP3 O +ATOM 65848 H1 TIP3 13861 -4.787 -19.054 -42.572 1.00 0.00 TIP3 H +ATOM 65849 H2 TIP3 13861 -5.581 -19.234 -43.844 1.00 0.00 TIP3 H +ATOM 65850 OH2 TIP3 13862 -19.540 -17.807 -38.829 1.00 0.00 TIP3 O +ATOM 65851 H1 TIP3 13862 -19.090 -18.650 -38.609 1.00 0.00 TIP3 H +ATOM 65852 H2 TIP3 13862 -18.943 -17.133 -38.478 1.00 0.00 TIP3 H +ATOM 65853 OH2 TIP3 13863 -21.270 -14.799 -37.807 1.00 0.00 TIP3 O +ATOM 65854 H1 TIP3 13863 -20.703 -15.076 -38.556 1.00 0.00 TIP3 H +ATOM 65855 H2 TIP3 13863 -20.768 -14.011 -37.548 1.00 0.00 TIP3 H +ATOM 65856 OH2 TIP3 13864 -3.255 -18.521 -31.537 1.00 0.00 TIP3 O +ATOM 65857 H1 TIP3 13864 -4.146 -18.142 -31.658 1.00 0.00 TIP3 H +ATOM 65858 H2 TIP3 13864 -3.179 -18.993 -32.382 1.00 0.00 TIP3 H +ATOM 65859 OH2 TIP3 13865 -3.220 -18.614 -46.807 1.00 0.00 TIP3 O +ATOM 65860 H1 TIP3 13865 -2.832 -19.272 -47.423 1.00 0.00 TIP3 H +ATOM 65861 H2 TIP3 13865 -2.540 -17.929 -46.795 1.00 0.00 TIP3 H +ATOM 65862 OH2 TIP3 13866 -20.920 -18.481 -43.701 1.00 0.00 TIP3 O +ATOM 65863 H1 TIP3 13866 -21.865 -18.386 -43.910 1.00 0.00 TIP3 H +ATOM 65864 H2 TIP3 13866 -20.507 -18.047 -44.466 1.00 0.00 TIP3 H +ATOM 65865 OH2 TIP3 13867 -6.182 -3.621 -41.779 1.00 0.00 TIP3 O +ATOM 65866 H1 TIP3 13867 -5.493 -3.905 -42.413 1.00 0.00 TIP3 H +ATOM 65867 H2 TIP3 13867 -5.667 -3.103 -41.141 1.00 0.00 TIP3 H +ATOM 65868 OH2 TIP3 13868 -20.962 -19.912 -35.458 1.00 0.00 TIP3 O +ATOM 65869 H1 TIP3 13868 -21.621 -20.091 -34.766 1.00 0.00 TIP3 H +ATOM 65870 H2 TIP3 13868 -21.414 -19.239 -36.000 1.00 0.00 TIP3 H +ATOM 65871 OH2 TIP3 13869 -18.693 -6.645 -31.314 1.00 0.00 TIP3 O +ATOM 65872 H1 TIP3 13869 -19.515 -6.579 -31.806 1.00 0.00 TIP3 H +ATOM 65873 H2 TIP3 13869 -18.931 -6.851 -30.404 1.00 0.00 TIP3 H +ATOM 65874 OH2 TIP3 13870 -15.804 -5.679 -34.991 1.00 0.00 TIP3 O +ATOM 65875 H1 TIP3 13870 -16.110 -4.808 -35.287 1.00 0.00 TIP3 H +ATOM 65876 H2 TIP3 13870 -14.872 -5.612 -35.294 1.00 0.00 TIP3 H +ATOM 65877 OH2 TIP3 13871 -4.199 -20.397 -33.637 1.00 0.00 TIP3 O +ATOM 65878 H1 TIP3 13871 -4.990 -20.074 -34.101 1.00 0.00 TIP3 H +ATOM 65879 H2 TIP3 13871 -4.003 -21.212 -34.146 1.00 0.00 TIP3 H +ATOM 65880 OH2 TIP3 13872 -18.469 -2.554 -35.063 1.00 0.00 TIP3 O +ATOM 65881 H1 TIP3 13872 -19.095 -1.900 -35.411 1.00 0.00 TIP3 H +ATOM 65882 H2 TIP3 13872 -18.643 -2.542 -34.117 1.00 0.00 TIP3 H +ATOM 65883 OH2 TIP3 13873 -15.904 -2.863 -35.927 1.00 0.00 TIP3 O +ATOM 65884 H1 TIP3 13873 -16.814 -2.729 -35.571 1.00 0.00 TIP3 H +ATOM 65885 H2 TIP3 13873 -15.952 -2.302 -36.720 1.00 0.00 TIP3 H +ATOM 65886 OH2 TIP3 13874 -11.194 -2.954 -36.838 1.00 0.00 TIP3 O +ATOM 65887 H1 TIP3 13874 -11.771 -2.467 -37.457 1.00 0.00 TIP3 H +ATOM 65888 H2 TIP3 13874 -11.311 -2.451 -36.002 1.00 0.00 TIP3 H +ATOM 65889 OH2 TIP3 13875 -9.004 -4.277 -35.677 1.00 0.00 TIP3 O +ATOM 65890 H1 TIP3 13875 -9.777 -3.939 -36.162 1.00 0.00 TIP3 H +ATOM 65891 H2 TIP3 13875 -8.348 -3.570 -35.793 1.00 0.00 TIP3 H +ATOM 65892 OH2 TIP3 13876 -6.545 -2.567 -35.639 1.00 0.00 TIP3 O +ATOM 65893 H1 TIP3 13876 -6.261 -1.628 -35.774 1.00 0.00 TIP3 H +ATOM 65894 H2 TIP3 13876 -6.079 -3.009 -36.384 1.00 0.00 TIP3 H +ATOM 65895 OH2 TIP3 13877 -18.878 -3.802 -38.047 1.00 0.00 TIP3 O +ATOM 65896 H1 TIP3 13877 -18.939 -4.310 -37.225 1.00 0.00 TIP3 H +ATOM 65897 H2 TIP3 13877 -18.100 -4.192 -38.496 1.00 0.00 TIP3 H +ATOM 65898 OH2 TIP3 13878 -16.828 -5.092 -39.418 1.00 0.00 TIP3 O +ATOM 65899 H1 TIP3 13878 -16.968 -6.026 -39.186 1.00 0.00 TIP3 H +ATOM 65900 H2 TIP3 13878 -15.967 -4.922 -38.987 1.00 0.00 TIP3 H +ATOM 65901 OH2 TIP3 13879 -14.230 -4.617 -38.551 1.00 0.00 TIP3 O +ATOM 65902 H1 TIP3 13879 -14.094 -5.550 -38.788 1.00 0.00 TIP3 H +ATOM 65903 H2 TIP3 13879 -14.180 -4.656 -37.580 1.00 0.00 TIP3 H +ATOM 65904 OH2 TIP3 13880 -10.936 -18.978 -39.238 1.00 0.00 TIP3 O +ATOM 65905 H1 TIP3 13880 -11.585 -19.677 -39.086 1.00 0.00 TIP3 H +ATOM 65906 H2 TIP3 13880 -10.360 -19.362 -39.937 1.00 0.00 TIP3 H +ATOM 65907 OH2 TIP3 13881 -5.358 -20.892 -39.237 1.00 0.00 TIP3 O +ATOM 65908 H1 TIP3 13881 -4.925 -20.338 -39.920 1.00 0.00 TIP3 H +ATOM 65909 H2 TIP3 13881 -6.322 -20.757 -39.452 1.00 0.00 TIP3 H +ATOM 65910 OH2 TIP3 13882 -3.991 -19.623 -41.137 1.00 0.00 TIP3 O +ATOM 65911 H1 TIP3 13882 -3.324 -20.266 -41.488 1.00 0.00 TIP3 H +ATOM 65912 H2 TIP3 13882 -3.420 -18.845 -40.956 1.00 0.00 TIP3 H +ATOM 65913 OH2 TIP3 13883 -18.391 -20.351 -41.553 1.00 0.00 TIP3 O +ATOM 65914 H1 TIP3 13883 -19.198 -20.510 -42.076 1.00 0.00 TIP3 H +ATOM 65915 H2 TIP3 13883 -17.969 -21.235 -41.617 1.00 0.00 TIP3 H +ATOM 65916 OH2 TIP3 13884 -19.678 -20.601 -45.844 1.00 0.00 TIP3 O +ATOM 65917 H1 TIP3 13884 -19.140 -19.951 -46.334 1.00 0.00 TIP3 H +ATOM 65918 H2 TIP3 13884 -20.215 -20.023 -45.283 1.00 0.00 TIP3 H +ATOM 65919 OH2 TIP3 13885 -14.011 -20.496 -41.750 1.00 0.00 TIP3 O +ATOM 65920 H1 TIP3 13885 -13.137 -20.093 -41.948 1.00 0.00 TIP3 H +ATOM 65921 H2 TIP3 13885 -13.948 -20.623 -40.808 1.00 0.00 TIP3 H +ATOM 65922 OH2 TIP3 13886 -7.886 -20.894 -39.734 1.00 0.00 TIP3 O +ATOM 65923 H1 TIP3 13886 -8.058 -20.403 -40.572 1.00 0.00 TIP3 H +ATOM 65924 H2 TIP3 13886 -8.667 -21.474 -39.829 1.00 0.00 TIP3 H +ATOM 65925 OH2 TIP3 13887 -6.965 -20.379 -44.477 1.00 0.00 TIP3 O +ATOM 65926 H1 TIP3 13887 -7.741 -19.805 -44.560 1.00 0.00 TIP3 H +ATOM 65927 H2 TIP3 13887 -7.396 -21.214 -44.179 1.00 0.00 TIP3 H +ATOM 65928 OH2 TIP3 13888 -19.426 -4.271 -44.936 1.00 0.00 TIP3 O +ATOM 65929 H1 TIP3 13888 -20.214 -4.729 -45.316 1.00 0.00 TIP3 H +ATOM 65930 H2 TIP3 13888 -19.862 -3.503 -44.567 1.00 0.00 TIP3 H +ATOM 65931 OH2 TIP3 13889 -17.865 -18.664 -47.356 1.00 0.00 TIP3 O +ATOM 65932 H1 TIP3 13889 -17.290 -19.283 -47.833 1.00 0.00 TIP3 H +ATOM 65933 H2 TIP3 13889 -17.234 -18.302 -46.702 1.00 0.00 TIP3 H +ATOM 65934 OH2 TIP3 13890 -12.898 -18.340 -44.937 1.00 0.00 TIP3 O +ATOM 65935 H1 TIP3 13890 -12.546 -18.941 -44.235 1.00 0.00 TIP3 H +ATOM 65936 H2 TIP3 13890 -12.692 -17.503 -44.476 1.00 0.00 TIP3 H +ATOM 65937 OH2 TIP3 13891 -10.811 -3.132 -46.582 1.00 0.00 TIP3 O +ATOM 65938 H1 TIP3 13891 -9.857 -3.281 -46.707 1.00 0.00 TIP3 H +ATOM 65939 H2 TIP3 13891 -11.111 -3.836 -47.202 1.00 0.00 TIP3 H +ATOM 65940 OH2 TIP3 13892 -4.246 -3.906 -43.734 1.00 0.00 TIP3 O +ATOM 65941 H1 TIP3 13892 -4.417 -4.681 -44.322 1.00 0.00 TIP3 H +ATOM 65942 H2 TIP3 13892 -4.250 -3.164 -44.377 1.00 0.00 TIP3 H +ATOM 65943 OH2 TIP3 13893 -18.537 -19.812 -32.115 1.00 0.00 TIP3 O +ATOM 65944 H1 TIP3 13893 -18.960 -20.627 -31.771 1.00 0.00 TIP3 H +ATOM 65945 H2 TIP3 13893 -17.642 -19.884 -31.704 1.00 0.00 TIP3 H +ATOM 65946 OH2 TIP3 13894 -16.570 -20.392 -30.392 1.00 0.00 TIP3 O +ATOM 65947 H1 TIP3 13894 -15.695 -20.721 -30.674 1.00 0.00 TIP3 H +ATOM 65948 H2 TIP3 13894 -16.931 -21.224 -30.028 1.00 0.00 TIP3 H +ATOM 65949 OH2 TIP3 13895 -17.906 -3.556 -47.834 1.00 0.00 TIP3 O +ATOM 65950 H1 TIP3 13895 -18.268 -3.423 -46.936 1.00 0.00 TIP3 H +ATOM 65951 H2 TIP3 13895 -17.233 -4.236 -47.653 1.00 0.00 TIP3 H +ATOM 65952 OH2 TIP3 13896 -8.139 -21.107 -30.267 1.00 0.00 TIP3 O +ATOM 65953 H1 TIP3 13896 -8.088 -21.638 -29.450 1.00 0.00 TIP3 H +ATOM 65954 H2 TIP3 13896 -7.258 -21.207 -30.673 1.00 0.00 TIP3 H +ATOM 65955 OH2 TIP3 13897 9.493 -11.122 -41.809 1.00 0.00 TIP3 O +ATOM 65956 H1 TIP3 13897 9.405 -10.140 -41.815 1.00 0.00 TIP3 H +ATOM 65957 H2 TIP3 13897 8.776 -11.399 -42.420 1.00 0.00 TIP3 H +ATOM 65958 OH2 TIP3 13898 8.388 -12.007 -38.226 1.00 0.00 TIP3 O +ATOM 65959 H1 TIP3 13898 8.289 -12.517 -37.397 1.00 0.00 TIP3 H +ATOM 65960 H2 TIP3 13898 7.752 -12.460 -38.819 1.00 0.00 TIP3 H +ATOM 65961 OH2 TIP3 13899 0.641 -12.244 -36.569 1.00 0.00 TIP3 O +ATOM 65962 H1 TIP3 13899 0.828 -12.973 -35.944 1.00 0.00 TIP3 H +ATOM 65963 H2 TIP3 13899 1.449 -11.713 -36.506 1.00 0.00 TIP3 H +ATOM 65964 OH2 TIP3 13900 11.966 -9.028 -39.876 1.00 0.00 TIP3 O +ATOM 65965 H1 TIP3 13900 11.635 -9.696 -39.280 1.00 0.00 TIP3 H +ATOM 65966 H2 TIP3 13900 12.075 -8.270 -39.270 1.00 0.00 TIP3 H +ATOM 65967 OH2 TIP3 13901 1.631 -7.854 -38.225 1.00 0.00 TIP3 O +ATOM 65968 H1 TIP3 13901 1.387 -8.757 -38.514 1.00 0.00 TIP3 H +ATOM 65969 H2 TIP3 13901 2.586 -8.016 -38.125 1.00 0.00 TIP3 H +ATOM 65970 OH2 TIP3 13902 -1.807 -14.345 -42.568 1.00 0.00 TIP3 O +ATOM 65971 H1 TIP3 13902 -2.049 -13.414 -42.730 1.00 0.00 TIP3 H +ATOM 65972 H2 TIP3 13902 -2.234 -14.794 -43.307 1.00 0.00 TIP3 H +ATOM 65973 OH2 TIP3 13903 -0.971 -12.029 -40.450 1.00 0.00 TIP3 O +ATOM 65974 H1 TIP3 13903 -0.675 -12.891 -40.092 1.00 0.00 TIP3 H +ATOM 65975 H2 TIP3 13903 -0.304 -11.867 -41.140 1.00 0.00 TIP3 H +ATOM 65976 OH2 TIP3 13904 8.737 -3.937 -39.943 1.00 0.00 TIP3 O +ATOM 65977 H1 TIP3 13904 9.604 -4.388 -40.100 1.00 0.00 TIP3 H +ATOM 65978 H2 TIP3 13904 8.925 -3.963 -38.983 1.00 0.00 TIP3 H +ATOM 65979 OH2 TIP3 13905 6.795 -9.661 -37.531 1.00 0.00 TIP3 O +ATOM 65980 H1 TIP3 13905 6.993 -10.076 -38.385 1.00 0.00 TIP3 H +ATOM 65981 H2 TIP3 13905 7.657 -9.391 -37.191 1.00 0.00 TIP3 H +ATOM 65982 OH2 TIP3 13906 15.350 -17.877 -36.996 1.00 0.00 TIP3 O +ATOM 65983 H1 TIP3 13906 15.532 -17.311 -36.211 1.00 0.00 TIP3 H +ATOM 65984 H2 TIP3 13906 15.946 -17.477 -37.636 1.00 0.00 TIP3 H +ATOM 65985 OH2 TIP3 13907 9.955 -15.052 -37.453 1.00 0.00 TIP3 O +ATOM 65986 H1 TIP3 13907 10.114 -16.020 -37.329 1.00 0.00 TIP3 H +ATOM 65987 H2 TIP3 13907 9.747 -15.073 -38.398 1.00 0.00 TIP3 H +ATOM 65988 OH2 TIP3 13908 3.009 -17.026 -40.206 1.00 0.00 TIP3 O +ATOM 65989 H1 TIP3 13908 3.153 -16.203 -40.719 1.00 0.00 TIP3 H +ATOM 65990 H2 TIP3 13908 2.640 -17.594 -40.917 1.00 0.00 TIP3 H +ATOM 65991 OH2 TIP3 13909 10.794 -16.927 -41.821 1.00 0.00 TIP3 O +ATOM 65992 H1 TIP3 13909 11.436 -17.243 -41.147 1.00 0.00 TIP3 H +ATOM 65993 H2 TIP3 13909 11.324 -16.341 -42.379 1.00 0.00 TIP3 H +ATOM 65994 OH2 TIP3 13910 -0.380 -14.578 -39.458 1.00 0.00 TIP3 O +ATOM 65995 H1 TIP3 13910 0.317 -15.087 -38.998 1.00 0.00 TIP3 H +ATOM 65996 H2 TIP3 13910 -0.195 -14.882 -40.368 1.00 0.00 TIP3 H +ATOM 65997 OH2 TIP3 13911 4.870 -13.015 -40.127 1.00 0.00 TIP3 O +ATOM 65998 H1 TIP3 13911 5.477 -13.641 -39.726 1.00 0.00 TIP3 H +ATOM 65999 H2 TIP3 13911 4.292 -13.608 -40.645 1.00 0.00 TIP3 H +ATOM 66000 OH2 TIP3 13912 15.819 -16.460 -34.785 1.00 0.00 TIP3 O +ATOM 66001 H1 TIP3 13912 15.160 -15.739 -34.902 1.00 0.00 TIP3 H +ATOM 66002 H2 TIP3 13912 15.806 -16.537 -33.816 1.00 0.00 TIP3 H +ATOM 66003 OH2 TIP3 13913 2.000 -18.033 -36.181 1.00 0.00 TIP3 O +ATOM 66004 H1 TIP3 13913 1.647 -17.508 -36.927 1.00 0.00 TIP3 H +ATOM 66005 H2 TIP3 13913 1.317 -17.895 -35.489 1.00 0.00 TIP3 H +ATOM 66006 OH2 TIP3 13914 9.330 -8.581 -42.681 1.00 0.00 TIP3 O +ATOM 66007 H1 TIP3 13914 8.883 -8.883 -43.487 1.00 0.00 TIP3 H +ATOM 66008 H2 TIP3 13914 8.944 -7.685 -42.538 1.00 0.00 TIP3 H +ATOM 66009 OH2 TIP3 13915 4.440 -10.458 -35.871 1.00 0.00 TIP3 O +ATOM 66010 H1 TIP3 13915 3.737 -9.798 -35.708 1.00 0.00 TIP3 H +ATOM 66011 H2 TIP3 13915 5.119 -9.877 -36.264 1.00 0.00 TIP3 H +ATOM 66012 OH2 TIP3 13916 12.647 -17.545 -39.824 1.00 0.00 TIP3 O +ATOM 66013 H1 TIP3 13916 12.320 -18.258 -39.252 1.00 0.00 TIP3 H +ATOM 66014 H2 TIP3 13916 13.240 -17.143 -39.172 1.00 0.00 TIP3 H +ATOM 66015 OH2 TIP3 13917 1.541 -16.161 -38.164 1.00 0.00 TIP3 O +ATOM 66016 H1 TIP3 13917 2.202 -15.528 -37.817 1.00 0.00 TIP3 H +ATOM 66017 H2 TIP3 13917 2.056 -16.597 -38.894 1.00 0.00 TIP3 H +ATOM 66018 OH2 TIP3 13918 2.840 -8.447 -35.145 1.00 0.00 TIP3 O +ATOM 66019 H1 TIP3 13918 2.827 -7.502 -35.421 1.00 0.00 TIP3 H +ATOM 66020 H2 TIP3 13918 2.041 -8.529 -34.607 1.00 0.00 TIP3 H +ATOM 66021 OH2 TIP3 13919 -0.965 -8.862 -44.397 1.00 0.00 TIP3 O +ATOM 66022 H1 TIP3 13919 -1.300 -8.388 -45.176 1.00 0.00 TIP3 H +ATOM 66023 H2 TIP3 13919 -0.925 -8.119 -43.756 1.00 0.00 TIP3 H +ATOM 66024 OH2 TIP3 13920 12.606 -7.122 -37.436 1.00 0.00 TIP3 O +ATOM 66025 H1 TIP3 13920 11.624 -7.019 -37.436 1.00 0.00 TIP3 H +ATOM 66026 H2 TIP3 13920 12.796 -6.227 -37.785 1.00 0.00 TIP3 H +ATOM 66027 OH2 TIP3 13921 12.782 -18.719 -37.007 1.00 0.00 TIP3 O +ATOM 66028 H1 TIP3 13921 12.271 -18.442 -36.233 1.00 0.00 TIP3 H +ATOM 66029 H2 TIP3 13921 13.685 -18.442 -36.754 1.00 0.00 TIP3 H +ATOM 66030 OH2 TIP3 13922 5.833 -20.751 -38.707 1.00 0.00 TIP3 O +ATOM 66031 H1 TIP3 13922 5.674 -21.714 -38.772 1.00 0.00 TIP3 H +ATOM 66032 H2 TIP3 13922 4.958 -20.451 -38.368 1.00 0.00 TIP3 H +ATOM 66033 OH2 TIP3 13923 10.739 -5.337 -41.309 1.00 0.00 TIP3 O +ATOM 66034 H1 TIP3 13923 11.301 -6.095 -41.550 1.00 0.00 TIP3 H +ATOM 66035 H2 TIP3 13923 11.383 -4.603 -41.375 1.00 0.00 TIP3 H +ATOM 66036 OH2 TIP3 13924 12.238 -7.479 -42.464 1.00 0.00 TIP3 O +ATOM 66037 H1 TIP3 13924 11.769 -8.119 -43.025 1.00 0.00 TIP3 H +ATOM 66038 H2 TIP3 13924 12.111 -7.877 -41.588 1.00 0.00 TIP3 H +ATOM 66039 OH2 TIP3 13925 13.666 -8.799 -33.906 1.00 0.00 TIP3 O +ATOM 66040 H1 TIP3 13925 13.746 -9.504 -34.600 1.00 0.00 TIP3 H +ATOM 66041 H2 TIP3 13925 13.846 -8.009 -34.466 1.00 0.00 TIP3 H +ATOM 66042 OH2 TIP3 13926 8.176 -11.834 -44.114 1.00 0.00 TIP3 O +ATOM 66043 H1 TIP3 13926 7.460 -11.377 -44.592 1.00 0.00 TIP3 H +ATOM 66044 H2 TIP3 13926 8.830 -11.953 -44.835 1.00 0.00 TIP3 H +ATOM 66045 OH2 TIP3 13927 8.461 -13.142 -47.496 1.00 0.00 TIP3 O +ATOM 66046 H1 TIP3 13927 8.740 -13.344 -46.574 1.00 0.00 TIP3 H +ATOM 66047 H2 TIP3 13927 8.462 -14.083 -47.725 1.00 0.00 TIP3 H +ATOM 66048 OH2 TIP3 13928 15.548 -12.486 -35.937 1.00 0.00 TIP3 O +ATOM 66049 H1 TIP3 13928 14.875 -11.785 -35.918 1.00 0.00 TIP3 H +ATOM 66050 H2 TIP3 13928 16.064 -12.272 -36.738 1.00 0.00 TIP3 H +ATOM 66051 OH2 TIP3 13929 11.707 -11.786 -43.219 1.00 0.00 TIP3 O +ATOM 66052 H1 TIP3 13929 10.868 -11.572 -42.749 1.00 0.00 TIP3 H +ATOM 66053 H2 TIP3 13929 12.111 -12.497 -42.694 1.00 0.00 TIP3 H +ATOM 66054 OH2 TIP3 13930 11.567 -13.565 -34.180 1.00 0.00 TIP3 O +ATOM 66055 H1 TIP3 13930 11.539 -12.762 -33.646 1.00 0.00 TIP3 H +ATOM 66056 H2 TIP3 13930 10.902 -13.308 -34.842 1.00 0.00 TIP3 H +ATOM 66057 OH2 TIP3 13931 2.913 -11.379 -41.443 1.00 0.00 TIP3 O +ATOM 66058 H1 TIP3 13931 2.938 -11.632 -42.377 1.00 0.00 TIP3 H +ATOM 66059 H2 TIP3 13931 3.770 -11.684 -41.059 1.00 0.00 TIP3 H +ATOM 66060 OH2 TIP3 13932 4.682 -7.262 -38.011 1.00 0.00 TIP3 O +ATOM 66061 H1 TIP3 13932 4.387 -7.674 -38.863 1.00 0.00 TIP3 H +ATOM 66062 H2 TIP3 13932 5.365 -7.952 -37.935 1.00 0.00 TIP3 H +ATOM 66063 OH2 TIP3 13933 3.575 -12.382 -37.646 1.00 0.00 TIP3 O +ATOM 66064 H1 TIP3 13933 4.039 -12.212 -38.498 1.00 0.00 TIP3 H +ATOM 66065 H2 TIP3 13933 3.961 -11.671 -37.082 1.00 0.00 TIP3 H +ATOM 66066 OH2 TIP3 13934 9.983 -6.885 -36.950 1.00 0.00 TIP3 O +ATOM 66067 H1 TIP3 13934 9.718 -6.136 -36.406 1.00 0.00 TIP3 H +ATOM 66068 H2 TIP3 13934 9.659 -7.669 -36.480 1.00 0.00 TIP3 H +ATOM 66069 OH2 TIP3 13935 4.551 -7.820 -33.033 1.00 0.00 TIP3 O +ATOM 66070 H1 TIP3 13935 4.078 -7.215 -32.445 1.00 0.00 TIP3 H +ATOM 66071 H2 TIP3 13935 3.833 -8.150 -33.617 1.00 0.00 TIP3 H +ATOM 66072 OH2 TIP3 13936 10.510 -12.437 -45.557 1.00 0.00 TIP3 O +ATOM 66073 H1 TIP3 13936 11.124 -12.377 -44.800 1.00 0.00 TIP3 H +ATOM 66074 H2 TIP3 13936 10.986 -12.069 -46.333 1.00 0.00 TIP3 H +ATOM 66075 OH2 TIP3 13937 1.430 -11.797 -33.786 1.00 0.00 TIP3 O +ATOM 66076 H1 TIP3 13937 1.561 -11.007 -33.240 1.00 0.00 TIP3 H +ATOM 66077 H2 TIP3 13937 0.508 -11.679 -34.066 1.00 0.00 TIP3 H +ATOM 66078 OH2 TIP3 13938 8.169 -5.832 -42.176 1.00 0.00 TIP3 O +ATOM 66079 H1 TIP3 13938 8.650 -5.534 -41.384 1.00 0.00 TIP3 H +ATOM 66080 H2 TIP3 13938 7.639 -5.053 -42.347 1.00 0.00 TIP3 H +ATOM 66081 OH2 TIP3 13939 14.252 -20.761 -45.629 1.00 0.00 TIP3 O +ATOM 66082 H1 TIP3 13939 13.296 -20.568 -45.433 1.00 0.00 TIP3 H +ATOM 66083 H2 TIP3 13939 14.501 -19.948 -46.117 1.00 0.00 TIP3 H +ATOM 66084 OH2 TIP3 13940 2.253 -12.211 -43.894 1.00 0.00 TIP3 O +ATOM 66085 H1 TIP3 13940 1.927 -11.327 -44.180 1.00 0.00 TIP3 H +ATOM 66086 H2 TIP3 13940 1.509 -12.803 -43.983 1.00 0.00 TIP3 H +ATOM 66087 OH2 TIP3 13941 15.491 -6.676 -47.451 1.00 0.00 TIP3 O +ATOM 66088 H1 TIP3 13941 15.411 -5.741 -47.168 1.00 0.00 TIP3 H +ATOM 66089 H2 TIP3 13941 16.435 -6.803 -47.255 1.00 0.00 TIP3 H +ATOM 66090 OH2 TIP3 13942 -1.622 -9.670 -34.940 1.00 0.00 TIP3 O +ATOM 66091 H1 TIP3 13942 -2.157 -9.749 -35.729 1.00 0.00 TIP3 H +ATOM 66092 H2 TIP3 13942 -1.613 -10.565 -34.574 1.00 0.00 TIP3 H +ATOM 66093 OH2 TIP3 13943 -1.987 -6.891 -38.019 1.00 0.00 TIP3 O +ATOM 66094 H1 TIP3 13943 -1.028 -7.019 -38.069 1.00 0.00 TIP3 H +ATOM 66095 H2 TIP3 13943 -2.001 -6.060 -37.533 1.00 0.00 TIP3 H +ATOM 66096 OH2 TIP3 13944 16.227 -6.173 -32.243 1.00 0.00 TIP3 O +ATOM 66097 H1 TIP3 13944 16.097 -7.127 -32.115 1.00 0.00 TIP3 H +ATOM 66098 H2 TIP3 13944 15.353 -5.835 -31.910 1.00 0.00 TIP3 H +ATOM 66099 OH2 TIP3 13945 7.268 -6.666 -33.518 1.00 0.00 TIP3 O +ATOM 66100 H1 TIP3 13945 7.260 -5.871 -32.962 1.00 0.00 TIP3 H +ATOM 66101 H2 TIP3 13945 6.409 -7.073 -33.261 1.00 0.00 TIP3 H +ATOM 66102 OH2 TIP3 13946 7.759 -2.919 -43.761 1.00 0.00 TIP3 O +ATOM 66103 H1 TIP3 13946 7.583 -2.965 -44.715 1.00 0.00 TIP3 H +ATOM 66104 H2 TIP3 13946 7.729 -1.967 -43.568 1.00 0.00 TIP3 H +ATOM 66105 OH2 TIP3 13947 1.408 -4.202 -41.931 1.00 0.00 TIP3 O +ATOM 66106 H1 TIP3 13947 1.516 -4.460 -40.981 1.00 0.00 TIP3 H +ATOM 66107 H2 TIP3 13947 0.474 -4.424 -42.064 1.00 0.00 TIP3 H +ATOM 66108 OH2 TIP3 13948 10.492 -3.764 -46.788 1.00 0.00 TIP3 O +ATOM 66109 H1 TIP3 13948 11.240 -4.319 -47.090 1.00 0.00 TIP3 H +ATOM 66110 H2 TIP3 13948 10.762 -3.835 -45.845 1.00 0.00 TIP3 H +ATOM 66111 OH2 TIP3 13949 10.392 -3.833 -43.989 1.00 0.00 TIP3 O +ATOM 66112 H1 TIP3 13949 9.460 -3.688 -43.737 1.00 0.00 TIP3 H +ATOM 66113 H2 TIP3 13949 10.683 -4.510 -43.353 1.00 0.00 TIP3 H +ATOM 66114 OH2 TIP3 13950 13.398 -14.674 -31.849 1.00 0.00 TIP3 O +ATOM 66115 H1 TIP3 13950 12.921 -14.286 -32.595 1.00 0.00 TIP3 H +ATOM 66116 H2 TIP3 13950 13.443 -15.607 -32.175 1.00 0.00 TIP3 H +ATOM 66117 OH2 TIP3 13951 3.299 -19.736 -38.076 1.00 0.00 TIP3 O +ATOM 66118 H1 TIP3 13951 2.387 -19.999 -38.314 1.00 0.00 TIP3 H +ATOM 66119 H2 TIP3 13951 3.106 -19.066 -37.404 1.00 0.00 TIP3 H +ATOM 66120 OH2 TIP3 13952 7.918 -20.243 -34.620 1.00 0.00 TIP3 O +ATOM 66121 H1 TIP3 13952 8.321 -20.631 -33.814 1.00 0.00 TIP3 H +ATOM 66122 H2 TIP3 13952 6.949 -20.291 -34.434 1.00 0.00 TIP3 H +ATOM 66123 OH2 TIP3 13953 11.162 -16.262 -33.664 1.00 0.00 TIP3 O +ATOM 66124 H1 TIP3 13953 10.581 -16.512 -32.908 1.00 0.00 TIP3 H +ATOM 66125 H2 TIP3 13953 10.982 -15.343 -33.886 1.00 0.00 TIP3 H +ATOM 66126 OH2 TIP3 13954 12.046 -11.486 -47.691 1.00 0.00 TIP3 O +ATOM 66127 H1 TIP3 13954 11.832 -11.745 -48.622 1.00 0.00 TIP3 H +ATOM 66128 H2 TIP3 13954 12.943 -11.169 -47.865 1.00 0.00 TIP3 H +ATOM 66129 OH2 TIP3 13955 8.323 -17.847 -47.055 1.00 0.00 TIP3 O +ATOM 66130 H1 TIP3 13955 7.648 -17.411 -46.476 1.00 0.00 TIP3 H +ATOM 66131 H2 TIP3 13955 7.631 -18.363 -47.508 1.00 0.00 TIP3 H +ATOM 66132 OH2 TIP3 13956 3.375 -14.863 -36.626 1.00 0.00 TIP3 O +ATOM 66133 H1 TIP3 13956 2.631 -14.833 -36.000 1.00 0.00 TIP3 H +ATOM 66134 H2 TIP3 13956 3.340 -13.971 -37.055 1.00 0.00 TIP3 H +ATOM 66135 OH2 TIP3 13957 3.332 -14.877 -41.808 1.00 0.00 TIP3 O +ATOM 66136 H1 TIP3 13957 2.381 -15.033 -41.963 1.00 0.00 TIP3 H +ATOM 66137 H2 TIP3 13957 3.723 -15.083 -42.699 1.00 0.00 TIP3 H +ATOM 66138 OH2 TIP3 13958 9.124 -13.992 -42.778 1.00 0.00 TIP3 O +ATOM 66139 H1 TIP3 13958 8.474 -13.483 -43.316 1.00 0.00 TIP3 H +ATOM 66140 H2 TIP3 13958 9.459 -14.477 -43.566 1.00 0.00 TIP3 H +ATOM 66141 OH2 TIP3 13959 7.903 -14.055 -31.678 1.00 0.00 TIP3 O +ATOM 66142 H1 TIP3 13959 7.382 -14.819 -31.327 1.00 0.00 TIP3 H +ATOM 66143 H2 TIP3 13959 8.706 -14.104 -31.128 1.00 0.00 TIP3 H +ATOM 66144 OH2 TIP3 13960 9.804 -14.921 -40.265 1.00 0.00 TIP3 O +ATOM 66145 H1 TIP3 13960 9.475 -14.509 -41.096 1.00 0.00 TIP3 H +ATOM 66146 H2 TIP3 13960 9.979 -15.801 -40.655 1.00 0.00 TIP3 H +ATOM 66147 OH2 TIP3 13961 0.955 -14.622 -35.017 1.00 0.00 TIP3 O +ATOM 66148 H1 TIP3 13961 1.106 -14.236 -34.137 1.00 0.00 TIP3 H +ATOM 66149 H2 TIP3 13961 0.577 -15.491 -34.791 1.00 0.00 TIP3 H +ATOM 66150 OH2 TIP3 13962 3.315 -16.633 -48.080 1.00 0.00 TIP3 O +ATOM 66151 H1 TIP3 13962 3.911 -17.281 -47.615 1.00 0.00 TIP3 H +ATOM 66152 H2 TIP3 13962 3.372 -16.977 -48.963 1.00 0.00 TIP3 H +ATOM 66153 OH2 TIP3 13963 -2.387 -17.490 -40.978 1.00 0.00 TIP3 O +ATOM 66154 H1 TIP3 13963 -1.674 -17.592 -40.302 1.00 0.00 TIP3 H +ATOM 66155 H2 TIP3 13963 -1.952 -17.880 -41.762 1.00 0.00 TIP3 H +ATOM 66156 OH2 TIP3 13964 -1.098 -16.849 -45.665 1.00 0.00 TIP3 O +ATOM 66157 H1 TIP3 13964 -0.572 -16.285 -46.268 1.00 0.00 TIP3 H +ATOM 66158 H2 TIP3 13964 -1.751 -16.187 -45.369 1.00 0.00 TIP3 H +ATOM 66159 OH2 TIP3 13965 9.068 -13.195 -35.730 1.00 0.00 TIP3 O +ATOM 66160 H1 TIP3 13965 9.474 -13.939 -36.226 1.00 0.00 TIP3 H +ATOM 66161 H2 TIP3 13965 8.591 -13.678 -35.020 1.00 0.00 TIP3 H +ATOM 66162 OH2 TIP3 13966 5.835 -17.198 -40.708 1.00 0.00 TIP3 O +ATOM 66163 H1 TIP3 13966 4.892 -17.227 -40.438 1.00 0.00 TIP3 H +ATOM 66164 H2 TIP3 13966 6.337 -17.467 -39.929 1.00 0.00 TIP3 H +ATOM 66165 OH2 TIP3 13967 0.704 -15.687 -41.919 1.00 0.00 TIP3 O +ATOM 66166 H1 TIP3 13967 -0.155 -15.499 -42.348 1.00 0.00 TIP3 H +ATOM 66167 H2 TIP3 13967 1.006 -16.512 -42.352 1.00 0.00 TIP3 H +ATOM 66168 OH2 TIP3 13968 4.297 -15.470 -44.234 1.00 0.00 TIP3 O +ATOM 66169 H1 TIP3 13968 5.270 -15.566 -44.226 1.00 0.00 TIP3 H +ATOM 66170 H2 TIP3 13968 4.138 -14.949 -45.032 1.00 0.00 TIP3 H +ATOM 66171 OH2 TIP3 13969 10.122 -17.697 -37.726 1.00 0.00 TIP3 O +ATOM 66172 H1 TIP3 13969 9.629 -17.940 -36.915 1.00 0.00 TIP3 H +ATOM 66173 H2 TIP3 13969 9.757 -18.292 -38.387 1.00 0.00 TIP3 H +ATOM 66174 OH2 TIP3 13970 2.932 -14.222 -46.787 1.00 0.00 TIP3 O +ATOM 66175 H1 TIP3 13970 2.545 -14.907 -47.369 1.00 0.00 TIP3 H +ATOM 66176 H2 TIP3 13970 3.844 -14.266 -47.134 1.00 0.00 TIP3 H +ATOM 66177 OH2 TIP3 13971 13.526 -2.384 -31.208 1.00 0.00 TIP3 O +ATOM 66178 H1 TIP3 13971 13.815 -2.029 -32.056 1.00 0.00 TIP3 H +ATOM 66179 H2 TIP3 13971 14.198 -2.058 -30.588 1.00 0.00 TIP3 H +ATOM 66180 OH2 TIP3 13972 7.240 -14.450 -38.911 1.00 0.00 TIP3 O +ATOM 66181 H1 TIP3 13972 7.716 -15.055 -39.492 1.00 0.00 TIP3 H +ATOM 66182 H2 TIP3 13972 6.979 -15.017 -38.165 1.00 0.00 TIP3 H +ATOM 66183 OH2 TIP3 13973 2.188 -18.306 -42.456 1.00 0.00 TIP3 O +ATOM 66184 H1 TIP3 13973 1.871 -19.228 -42.474 1.00 0.00 TIP3 H +ATOM 66185 H2 TIP3 13973 2.948 -18.365 -43.063 1.00 0.00 TIP3 H +ATOM 66186 OH2 TIP3 13974 5.823 -16.117 -36.509 1.00 0.00 TIP3 O +ATOM 66187 H1 TIP3 13974 4.994 -15.598 -36.425 1.00 0.00 TIP3 H +ATOM 66188 H2 TIP3 13974 6.384 -15.750 -35.806 1.00 0.00 TIP3 H +ATOM 66189 OH2 TIP3 13975 6.385 -9.894 -44.957 1.00 0.00 TIP3 O +ATOM 66190 H1 TIP3 13975 5.582 -10.400 -45.203 1.00 0.00 TIP3 H +ATOM 66191 H2 TIP3 13975 6.148 -9.736 -44.007 1.00 0.00 TIP3 H +ATOM 66192 OH2 TIP3 13976 13.584 -10.580 -35.974 1.00 0.00 TIP3 O +ATOM 66193 H1 TIP3 13976 14.151 -10.172 -36.665 1.00 0.00 TIP3 H +ATOM 66194 H2 TIP3 13976 12.745 -10.652 -36.463 1.00 0.00 TIP3 H +ATOM 66195 OH2 TIP3 13977 10.630 -16.966 -46.693 1.00 0.00 TIP3 O +ATOM 66196 H1 TIP3 13977 9.631 -17.053 -46.731 1.00 0.00 TIP3 H +ATOM 66197 H2 TIP3 13977 10.643 -16.146 -46.175 1.00 0.00 TIP3 H +ATOM 66198 OH2 TIP3 13978 7.952 -9.579 -33.509 1.00 0.00 TIP3 O +ATOM 66199 H1 TIP3 13978 7.483 -10.073 -32.814 1.00 0.00 TIP3 H +ATOM 66200 H2 TIP3 13978 7.521 -8.714 -33.455 1.00 0.00 TIP3 H +ATOM 66201 OH2 TIP3 13979 10.988 -15.122 -44.955 1.00 0.00 TIP3 O +ATOM 66202 H1 TIP3 13979 11.880 -15.222 -44.616 1.00 0.00 TIP3 H +ATOM 66203 H2 TIP3 13979 10.995 -14.346 -45.543 1.00 0.00 TIP3 H +ATOM 66204 OH2 TIP3 13980 1.460 -10.498 -39.006 1.00 0.00 TIP3 O +ATOM 66205 H1 TIP3 13980 2.168 -10.491 -39.702 1.00 0.00 TIP3 H +ATOM 66206 H2 TIP3 13980 1.624 -11.347 -38.576 1.00 0.00 TIP3 H +ATOM 66207 OH2 TIP3 13981 8.502 -8.439 -45.789 1.00 0.00 TIP3 O +ATOM 66208 H1 TIP3 13981 8.102 -7.608 -45.451 1.00 0.00 TIP3 H +ATOM 66209 H2 TIP3 13981 7.784 -9.075 -45.569 1.00 0.00 TIP3 H +ATOM 66210 OH2 TIP3 13982 -1.474 -12.168 -33.737 1.00 0.00 TIP3 O +ATOM 66211 H1 TIP3 13982 -1.428 -12.572 -32.855 1.00 0.00 TIP3 H +ATOM 66212 H2 TIP3 13982 -2.155 -12.697 -34.180 1.00 0.00 TIP3 H +ATOM 66213 OH2 TIP3 13983 5.464 -12.527 -31.611 1.00 0.00 TIP3 O +ATOM 66214 H1 TIP3 13983 5.175 -12.876 -32.465 1.00 0.00 TIP3 H +ATOM 66215 H2 TIP3 13983 6.392 -12.829 -31.589 1.00 0.00 TIP3 H +ATOM 66216 OH2 TIP3 13984 10.254 -7.284 -33.561 1.00 0.00 TIP3 O +ATOM 66217 H1 TIP3 13984 9.378 -7.053 -33.918 1.00 0.00 TIP3 H +ATOM 66218 H2 TIP3 13984 10.101 -6.882 -32.674 1.00 0.00 TIP3 H +ATOM 66219 OH2 TIP3 13985 15.895 -14.926 -45.333 1.00 0.00 TIP3 O +ATOM 66220 H1 TIP3 13985 15.291 -15.130 -46.091 1.00 0.00 TIP3 H +ATOM 66221 H2 TIP3 13985 15.965 -13.959 -45.540 1.00 0.00 TIP3 H +ATOM 66222 OH2 TIP3 13986 15.859 -9.110 -32.449 1.00 0.00 TIP3 O +ATOM 66223 H1 TIP3 13986 14.948 -9.050 -32.830 1.00 0.00 TIP3 H +ATOM 66224 H2 TIP3 13986 16.381 -9.417 -33.223 1.00 0.00 TIP3 H +ATOM 66225 OH2 TIP3 13987 14.539 -6.626 -44.739 1.00 0.00 TIP3 O +ATOM 66226 H1 TIP3 13987 13.680 -6.959 -44.456 1.00 0.00 TIP3 H +ATOM 66227 H2 TIP3 13987 14.326 -6.148 -45.569 1.00 0.00 TIP3 H +ATOM 66228 OH2 TIP3 13988 11.361 -11.358 -37.827 1.00 0.00 TIP3 O +ATOM 66229 H1 TIP3 13988 10.430 -11.599 -37.692 1.00 0.00 TIP3 H +ATOM 66230 H2 TIP3 13988 11.815 -12.179 -38.097 1.00 0.00 TIP3 H +ATOM 66231 OH2 TIP3 13989 3.844 -6.958 -41.774 1.00 0.00 TIP3 O +ATOM 66232 H1 TIP3 13989 4.293 -6.113 -41.889 1.00 0.00 TIP3 H +ATOM 66233 H2 TIP3 13989 2.934 -6.759 -42.001 1.00 0.00 TIP3 H +ATOM 66234 OH2 TIP3 13990 -0.425 -12.626 -46.920 1.00 0.00 TIP3 O +ATOM 66235 H1 TIP3 13990 0.217 -12.204 -46.329 1.00 0.00 TIP3 H +ATOM 66236 H2 TIP3 13990 -1.315 -12.257 -46.709 1.00 0.00 TIP3 H +ATOM 66237 OH2 TIP3 13991 5.240 -9.386 -42.618 1.00 0.00 TIP3 O +ATOM 66238 H1 TIP3 13991 5.067 -8.530 -42.172 1.00 0.00 TIP3 H +ATOM 66239 H2 TIP3 13991 4.866 -9.903 -41.870 1.00 0.00 TIP3 H +ATOM 66240 OH2 TIP3 13992 5.717 -5.128 -35.677 1.00 0.00 TIP3 O +ATOM 66241 H1 TIP3 13992 6.213 -4.369 -36.028 1.00 0.00 TIP3 H +ATOM 66242 H2 TIP3 13992 6.378 -5.552 -35.106 1.00 0.00 TIP3 H +ATOM 66243 OH2 TIP3 13993 3.953 -4.377 -42.663 1.00 0.00 TIP3 O +ATOM 66244 H1 TIP3 13993 2.997 -4.291 -42.439 1.00 0.00 TIP3 H +ATOM 66245 H2 TIP3 13993 4.317 -3.560 -42.296 1.00 0.00 TIP3 H +ATOM 66246 OH2 TIP3 13994 9.209 -9.297 -36.086 1.00 0.00 TIP3 O +ATOM 66247 H1 TIP3 13994 8.912 -9.426 -35.155 1.00 0.00 TIP3 H +ATOM 66248 H2 TIP3 13994 9.887 -9.965 -36.222 1.00 0.00 TIP3 H +ATOM 66249 OH2 TIP3 13995 11.485 -8.124 -46.957 1.00 0.00 TIP3 O +ATOM 66250 H1 TIP3 13995 11.548 -8.379 -46.025 1.00 0.00 TIP3 H +ATOM 66251 H2 TIP3 13995 10.516 -8.242 -47.045 1.00 0.00 TIP3 H +ATOM 66252 OH2 TIP3 13996 12.222 -4.685 -33.707 1.00 0.00 TIP3 O +ATOM 66253 H1 TIP3 13996 11.386 -5.050 -34.057 1.00 0.00 TIP3 H +ATOM 66254 H2 TIP3 13996 12.197 -3.862 -34.245 1.00 0.00 TIP3 H +ATOM 66255 OH2 TIP3 13997 16.222 -3.750 -46.679 1.00 0.00 TIP3 O +ATOM 66256 H1 TIP3 13997 16.775 -2.986 -46.904 1.00 0.00 TIP3 H +ATOM 66257 H2 TIP3 13997 15.365 -3.306 -46.484 1.00 0.00 TIP3 H +ATOM 66258 OH2 TIP3 13998 0.172 -17.377 -34.179 1.00 0.00 TIP3 O +ATOM 66259 H1 TIP3 13998 -0.735 -17.038 -34.188 1.00 0.00 TIP3 H +ATOM 66260 H2 TIP3 13998 0.057 -18.260 -33.784 1.00 0.00 TIP3 H +ATOM 66261 OH2 TIP3 13999 12.318 -9.517 -44.415 1.00 0.00 TIP3 O +ATOM 66262 H1 TIP3 13999 12.077 -10.372 -43.983 1.00 0.00 TIP3 H +ATOM 66263 H2 TIP3 13999 13.250 -9.441 -44.167 1.00 0.00 TIP3 H +ATOM 66264 OH2 TIP3 14000 -0.277 -5.640 -35.682 1.00 0.00 TIP3 O +ATOM 66265 H1 TIP3 14000 0.134 -6.503 -35.763 1.00 0.00 TIP3 H +ATOM 66266 H2 TIP3 14000 0.139 -5.259 -34.895 1.00 0.00 TIP3 H +ATOM 66267 OH2 TIP3 14001 5.763 -7.038 -48.471 1.00 0.00 TIP3 O +ATOM 66268 H1 TIP3 14001 5.829 -7.783 -49.090 1.00 0.00 TIP3 H +ATOM 66269 H2 TIP3 14001 5.266 -7.465 -47.745 1.00 0.00 TIP3 H +ATOM 66270 OH2 TIP3 14002 4.438 -7.538 -45.996 1.00 0.00 TIP3 O +ATOM 66271 H1 TIP3 14002 4.789 -8.031 -45.235 1.00 0.00 TIP3 H +ATOM 66272 H2 TIP3 14002 4.583 -6.607 -45.707 1.00 0.00 TIP3 H +ATOM 66273 OH2 TIP3 14003 1.223 -10.213 -45.315 1.00 0.00 TIP3 O +ATOM 66274 H1 TIP3 14003 0.456 -9.817 -44.836 1.00 0.00 TIP3 H +ATOM 66275 H2 TIP3 14003 1.697 -9.432 -45.661 1.00 0.00 TIP3 H +ATOM 66276 OH2 TIP3 14004 8.839 -17.549 -35.184 1.00 0.00 TIP3 O +ATOM 66277 H1 TIP3 14004 9.633 -17.506 -34.629 1.00 0.00 TIP3 H +ATOM 66278 H2 TIP3 14004 8.539 -18.459 -34.994 1.00 0.00 TIP3 H +ATOM 66279 OH2 TIP3 14005 9.713 -18.127 -44.133 1.00 0.00 TIP3 O +ATOM 66280 H1 TIP3 14005 9.752 -17.566 -44.927 1.00 0.00 TIP3 H +ATOM 66281 H2 TIP3 14005 10.114 -17.545 -43.477 1.00 0.00 TIP3 H +ATOM 66282 OH2 TIP3 14006 7.279 -5.921 -45.404 1.00 0.00 TIP3 O +ATOM 66283 H1 TIP3 14006 6.515 -5.335 -45.224 1.00 0.00 TIP3 H +ATOM 66284 H2 TIP3 14006 7.874 -5.334 -45.889 1.00 0.00 TIP3 H +ATOM 66285 OH2 TIP3 14007 6.745 -16.479 -43.061 1.00 0.00 TIP3 O +ATOM 66286 H1 TIP3 14007 7.404 -15.826 -43.368 1.00 0.00 TIP3 H +ATOM 66287 H2 TIP3 14007 6.558 -16.407 -42.111 1.00 0.00 TIP3 H +ATOM 66288 OH2 TIP3 14008 7.470 -15.220 -34.128 1.00 0.00 TIP3 O +ATOM 66289 H1 TIP3 14008 7.497 -14.720 -33.288 1.00 0.00 TIP3 H +ATOM 66290 H2 TIP3 14008 8.098 -15.954 -34.034 1.00 0.00 TIP3 H +ATOM 66291 OH2 TIP3 14009 7.745 -19.267 -42.403 1.00 0.00 TIP3 O +ATOM 66292 H1 TIP3 14009 7.303 -18.552 -41.918 1.00 0.00 TIP3 H +ATOM 66293 H2 TIP3 14009 8.369 -18.715 -42.935 1.00 0.00 TIP3 H +ATOM 66294 OH2 TIP3 14010 4.730 -4.843 -45.323 1.00 0.00 TIP3 O +ATOM 66295 H1 TIP3 14010 4.835 -4.042 -45.891 1.00 0.00 TIP3 H +ATOM 66296 H2 TIP3 14010 4.437 -4.473 -44.459 1.00 0.00 TIP3 H +ATOM 66297 OH2 TIP3 14011 3.191 -18.154 -45.502 1.00 0.00 TIP3 O +ATOM 66298 H1 TIP3 14011 3.308 -17.202 -45.354 1.00 0.00 TIP3 H +ATOM 66299 H2 TIP3 14011 4.158 -18.370 -45.563 1.00 0.00 TIP3 H +ATOM 66300 OH2 TIP3 14012 13.726 -16.911 -33.174 1.00 0.00 TIP3 O +ATOM 66301 H1 TIP3 14012 12.742 -17.021 -33.271 1.00 0.00 TIP3 H +ATOM 66302 H2 TIP3 14012 13.923 -17.393 -34.000 1.00 0.00 TIP3 H +ATOM 66303 OH2 TIP3 14013 12.211 -13.666 -39.272 1.00 0.00 TIP3 O +ATOM 66304 H1 TIP3 14013 11.547 -14.339 -39.493 1.00 0.00 TIP3 H +ATOM 66305 H2 TIP3 14013 12.850 -14.240 -38.777 1.00 0.00 TIP3 H +ATOM 66306 OH2 TIP3 14014 1.552 -7.718 -46.791 1.00 0.00 TIP3 O +ATOM 66307 H1 TIP3 14014 2.158 -7.079 -46.358 1.00 0.00 TIP3 H +ATOM 66308 H2 TIP3 14014 2.211 -8.128 -47.378 1.00 0.00 TIP3 H +ATOM 66309 OH2 TIP3 14015 -0.086 -15.116 -47.648 1.00 0.00 TIP3 O +ATOM 66310 H1 TIP3 14015 -0.018 -14.174 -47.370 1.00 0.00 TIP3 H +ATOM 66311 H2 TIP3 14015 -1.000 -15.221 -47.910 1.00 0.00 TIP3 H +ATOM 66312 OH2 TIP3 14016 13.698 -4.356 -37.350 1.00 0.00 TIP3 O +ATOM 66313 H1 TIP3 14016 13.205 -3.921 -38.097 1.00 0.00 TIP3 H +ATOM 66314 H2 TIP3 14016 14.618 -4.180 -37.577 1.00 0.00 TIP3 H +ATOM 66315 OH2 TIP3 14017 0.724 -20.211 -38.772 1.00 0.00 TIP3 O +ATOM 66316 H1 TIP3 14017 0.594 -20.202 -39.745 1.00 0.00 TIP3 H +ATOM 66317 H2 TIP3 14017 0.313 -21.076 -38.561 1.00 0.00 TIP3 H +ATOM 66318 OH2 TIP3 14018 -0.334 -6.316 -42.671 1.00 0.00 TIP3 O +ATOM 66319 H1 TIP3 14018 -1.180 -5.852 -42.713 1.00 0.00 TIP3 H +ATOM 66320 H2 TIP3 14018 0.141 -5.829 -43.359 1.00 0.00 TIP3 H +ATOM 66321 OH2 TIP3 14019 7.724 -5.162 -48.398 1.00 0.00 TIP3 O +ATOM 66322 H1 TIP3 14019 7.012 -5.817 -48.203 1.00 0.00 TIP3 H +ATOM 66323 H2 TIP3 14019 8.444 -5.791 -48.560 1.00 0.00 TIP3 H +ATOM 66324 OH2 TIP3 14020 10.218 -6.455 -31.090 1.00 0.00 TIP3 O +ATOM 66325 H1 TIP3 14020 9.671 -7.142 -30.639 1.00 0.00 TIP3 H +ATOM 66326 H2 TIP3 14020 10.757 -6.079 -30.360 1.00 0.00 TIP3 H +ATOM 66327 OH2 TIP3 14021 12.152 -5.998 -48.833 1.00 0.00 TIP3 O +ATOM 66328 H1 TIP3 14021 12.275 -6.132 -47.864 1.00 0.00 TIP3 H +ATOM 66329 H2 TIP3 14021 12.750 -5.215 -48.810 1.00 0.00 TIP3 H +ATOM 66330 OH2 TIP3 14022 3.114 -9.602 -48.378 1.00 0.00 TIP3 O +ATOM 66331 H1 TIP3 14022 3.392 -10.277 -47.736 1.00 0.00 TIP3 H +ATOM 66332 H2 TIP3 14022 3.910 -9.642 -48.954 1.00 0.00 TIP3 H +ATOM 66333 OH2 TIP3 14023 8.676 -8.397 -48.630 1.00 0.00 TIP3 O +ATOM 66334 H1 TIP3 14023 8.301 -8.313 -47.736 1.00 0.00 TIP3 H +ATOM 66335 H2 TIP3 14023 8.439 -9.349 -48.784 1.00 0.00 TIP3 H +ATOM 66336 OH2 TIP3 14024 11.208 -9.977 -33.478 1.00 0.00 TIP3 O +ATOM 66337 H1 TIP3 14024 11.989 -9.471 -33.752 1.00 0.00 TIP3 H +ATOM 66338 H2 TIP3 14024 10.498 -9.310 -33.575 1.00 0.00 TIP3 H +ATOM 66339 OH2 TIP3 14025 4.334 -11.469 -45.898 1.00 0.00 TIP3 O +ATOM 66340 H1 TIP3 14025 3.865 -12.077 -45.297 1.00 0.00 TIP3 H +ATOM 66341 H2 TIP3 14025 4.698 -12.120 -46.550 1.00 0.00 TIP3 H +ATOM 66342 OH2 TIP3 14026 3.604 -13.712 -33.679 1.00 0.00 TIP3 O +ATOM 66343 H1 TIP3 14026 3.052 -12.969 -33.388 1.00 0.00 TIP3 H +ATOM 66344 H2 TIP3 14026 4.064 -13.320 -34.442 1.00 0.00 TIP3 H +ATOM 66345 OH2 TIP3 14027 5.466 -13.200 -47.730 1.00 0.00 TIP3 O +ATOM 66346 H1 TIP3 14027 5.306 -13.386 -48.676 1.00 0.00 TIP3 H +ATOM 66347 H2 TIP3 14027 6.435 -13.285 -47.640 1.00 0.00 TIP3 H +ATOM 66348 OH2 TIP3 14028 8.733 -11.132 -30.280 1.00 0.00 TIP3 O +ATOM 66349 H1 TIP3 14028 9.683 -11.186 -30.397 1.00 0.00 TIP3 H +ATOM 66350 H2 TIP3 14028 8.520 -11.884 -29.695 1.00 0.00 TIP3 H +ATOM 66351 OH2 TIP3 14029 14.697 -10.928 -48.349 1.00 0.00 TIP3 O +ATOM 66352 H1 TIP3 14029 14.625 -11.369 -49.225 1.00 0.00 TIP3 H +ATOM 66353 H2 TIP3 14029 14.935 -10.016 -48.619 1.00 0.00 TIP3 H +ATOM 66354 OH2 TIP3 14030 4.060 -16.305 -32.627 1.00 0.00 TIP3 O +ATOM 66355 H1 TIP3 14030 4.142 -17.019 -33.284 1.00 0.00 TIP3 H +ATOM 66356 H2 TIP3 14030 4.003 -15.501 -33.180 1.00 0.00 TIP3 H +ATOM 66357 OH2 TIP3 14031 4.452 -17.935 -35.037 1.00 0.00 TIP3 O +ATOM 66358 H1 TIP3 14031 4.938 -17.474 -35.760 1.00 0.00 TIP3 H +ATOM 66359 H2 TIP3 14031 3.551 -18.041 -35.426 1.00 0.00 TIP3 H +ATOM 66360 OH2 TIP3 14032 5.949 -12.411 -34.803 1.00 0.00 TIP3 O +ATOM 66361 H1 TIP3 14032 6.722 -12.568 -35.347 1.00 0.00 TIP3 H +ATOM 66362 H2 TIP3 14032 5.582 -11.574 -35.158 1.00 0.00 TIP3 H +ATOM 66363 OH2 TIP3 14033 10.364 -14.739 -29.863 1.00 0.00 TIP3 O +ATOM 66364 H1 TIP3 14033 10.630 -15.665 -29.974 1.00 0.00 TIP3 H +ATOM 66365 H2 TIP3 14033 11.216 -14.270 -29.833 1.00 0.00 TIP3 H +ATOM 66366 OH2 TIP3 14034 11.711 -11.811 -31.579 1.00 0.00 TIP3 O +ATOM 66367 H1 TIP3 14034 11.408 -11.212 -32.294 1.00 0.00 TIP3 H +ATOM 66368 H2 TIP3 14034 12.647 -11.958 -31.825 1.00 0.00 TIP3 H +ATOM 66369 OH2 TIP3 14035 2.555 -15.100 -30.669 1.00 0.00 TIP3 O +ATOM 66370 H1 TIP3 14035 1.752 -15.633 -30.832 1.00 0.00 TIP3 H +ATOM 66371 H2 TIP3 14035 3.174 -15.460 -31.330 1.00 0.00 TIP3 H +ATOM 66372 OH2 TIP3 14036 5.309 -20.448 -34.606 1.00 0.00 TIP3 O +ATOM 66373 H1 TIP3 14036 5.014 -19.521 -34.743 1.00 0.00 TIP3 H +ATOM 66374 H2 TIP3 14036 4.569 -20.873 -35.101 1.00 0.00 TIP3 H +ATOM 66375 OH2 TIP3 14037 6.502 -16.171 -31.020 1.00 0.00 TIP3 O +ATOM 66376 H1 TIP3 14037 6.171 -16.400 -30.128 1.00 0.00 TIP3 H +ATOM 66377 H2 TIP3 14037 5.730 -16.381 -31.568 1.00 0.00 TIP3 H +ATOM 66378 OH2 TIP3 14038 9.230 -16.976 -31.879 1.00 0.00 TIP3 O +ATOM 66379 H1 TIP3 14038 8.263 -16.987 -31.798 1.00 0.00 TIP3 H +ATOM 66380 H2 TIP3 14038 9.510 -17.685 -31.269 1.00 0.00 TIP3 H +ATOM 66381 OH2 TIP3 14039 10.788 -18.392 -30.039 1.00 0.00 TIP3 O +ATOM 66382 H1 TIP3 14039 10.775 -19.372 -30.027 1.00 0.00 TIP3 H +ATOM 66383 H2 TIP3 14039 10.590 -18.113 -29.124 1.00 0.00 TIP3 H +ATOM 66384 OH2 TIP3 14040 0.575 -17.104 -30.907 1.00 0.00 TIP3 O +ATOM 66385 H1 TIP3 14040 0.801 -17.850 -31.492 1.00 0.00 TIP3 H +ATOM 66386 H2 TIP3 14040 0.448 -17.574 -30.060 1.00 0.00 TIP3 H +ATOM 66387 OH2 TIP3 14041 5.411 -21.090 -31.994 1.00 0.00 TIP3 O +ATOM 66388 H1 TIP3 14041 6.084 -21.803 -31.919 1.00 0.00 TIP3 H +ATOM 66389 H2 TIP3 14041 5.316 -21.028 -32.967 1.00 0.00 TIP3 H +ATOM 66390 OH2 TIP3 14042 5.884 -19.423 -29.910 1.00 0.00 TIP3 O +ATOM 66391 H1 TIP3 14042 5.620 -20.039 -30.636 1.00 0.00 TIP3 H +ATOM 66392 H2 TIP3 14042 5.192 -18.733 -29.920 1.00 0.00 TIP3 H +ATOM 66393 OH2 TIP3 14043 5.272 -2.607 -46.707 1.00 0.00 TIP3 O +ATOM 66394 H1 TIP3 14043 6.238 -2.533 -46.572 1.00 0.00 TIP3 H +ATOM 66395 H2 TIP3 14043 5.155 -1.986 -47.428 1.00 0.00 TIP3 H +ATOM 66396 OH2 TIP3 14044 -1.195 -8.036 -47.156 1.00 0.00 TIP3 O +ATOM 66397 H1 TIP3 14044 -0.242 -7.803 -47.044 1.00 0.00 TIP3 H +ATOM 66398 H2 TIP3 14044 -1.254 -8.417 -48.060 1.00 0.00 TIP3 H +ATOM 66399 OH2 TIP3 14045 -2.456 -2.622 -42.226 1.00 0.00 TIP3 O +ATOM 66400 H1 TIP3 14045 -3.110 -3.196 -42.677 1.00 0.00 TIP3 H +ATOM 66401 H2 TIP3 14045 -2.066 -3.220 -41.552 1.00 0.00 TIP3 H +ATOM 66402 OH2 TIP3 14046 -1.613 -4.502 -40.419 1.00 0.00 TIP3 O +ATOM 66403 H1 TIP3 14046 -1.927 -5.361 -40.094 1.00 0.00 TIP3 H +ATOM 66404 H2 TIP3 14046 -1.304 -4.150 -39.554 1.00 0.00 TIP3 H +ATOM 66405 OH2 TIP3 14047 16.210 -3.766 -37.426 1.00 0.00 TIP3 O +ATOM 66406 H1 TIP3 14047 16.059 -3.513 -36.499 1.00 0.00 TIP3 H +ATOM 66407 H2 TIP3 14047 16.645 -2.997 -37.812 1.00 0.00 TIP3 H +ATOM 66408 OH2 TIP3 14048 15.609 -4.118 -34.501 1.00 0.00 TIP3 O +ATOM 66409 H1 TIP3 14048 15.029 -4.810 -34.895 1.00 0.00 TIP3 H +ATOM 66410 H2 TIP3 14048 15.966 -4.545 -33.710 1.00 0.00 TIP3 H +ATOM 66411 OH2 TIP3 14049 14.020 -8.402 -29.694 1.00 0.00 TIP3 O +ATOM 66412 H1 TIP3 14049 13.168 -8.449 -29.211 1.00 0.00 TIP3 H +ATOM 66413 H2 TIP3 14049 14.435 -7.629 -29.237 1.00 0.00 TIP3 H +ATOM 66414 OH2 TIP3 14050 15.305 -10.031 -44.437 1.00 0.00 TIP3 O +ATOM 66415 H1 TIP3 14050 16.166 -9.610 -44.214 1.00 0.00 TIP3 H +ATOM 66416 H2 TIP3 14050 15.281 -10.706 -43.720 1.00 0.00 TIP3 H +ATOM 66417 OH2 TIP3 14051 15.674 -11.987 -42.518 1.00 0.00 TIP3 O +ATOM 66418 H1 TIP3 14051 14.904 -12.423 -42.094 1.00 0.00 TIP3 H +ATOM 66419 H2 TIP3 14051 16.247 -11.815 -41.737 1.00 0.00 TIP3 H +ATOM 66420 OH2 TIP3 14052 15.454 -9.266 -37.439 1.00 0.00 TIP3 O +ATOM 66421 H1 TIP3 14052 16.197 -9.669 -37.920 1.00 0.00 TIP3 H +ATOM 66422 H2 TIP3 14052 15.542 -8.332 -37.702 1.00 0.00 TIP3 H +ATOM 66423 OH2 TIP3 14053 13.980 -6.449 -35.149 1.00 0.00 TIP3 O +ATOM 66424 H1 TIP3 14053 13.280 -5.901 -34.733 1.00 0.00 TIP3 H +ATOM 66425 H2 TIP3 14053 13.472 -6.672 -35.974 1.00 0.00 TIP3 H +ATOM 66426 OH2 TIP3 14054 15.909 -12.178 -46.104 1.00 0.00 TIP3 O +ATOM 66427 H1 TIP3 14054 15.390 -11.821 -46.850 1.00 0.00 TIP3 H +ATOM 66428 H2 TIP3 14054 15.893 -11.444 -45.458 1.00 0.00 TIP3 H +ATOM 66429 OH2 TIP3 14055 14.373 -14.929 -47.589 1.00 0.00 TIP3 O +ATOM 66430 H1 TIP3 14055 14.420 -14.287 -48.313 1.00 0.00 TIP3 H +ATOM 66431 H2 TIP3 14055 14.123 -15.740 -48.089 1.00 0.00 TIP3 H +ATOM 66432 OH2 TIP3 14056 13.477 -13.505 -41.886 1.00 0.00 TIP3 O +ATOM 66433 H1 TIP3 14056 13.312 -14.455 -41.963 1.00 0.00 TIP3 H +ATOM 66434 H2 TIP3 14056 13.252 -13.314 -40.959 1.00 0.00 TIP3 H +ATOM 66435 OH2 TIP3 14057 -1.570 -11.499 -37.828 1.00 0.00 TIP3 O +ATOM 66436 H1 TIP3 14057 -1.326 -11.485 -38.784 1.00 0.00 TIP3 H +ATOM 66437 H2 TIP3 14057 -0.653 -11.571 -37.464 1.00 0.00 TIP3 H +ATOM 66438 OH2 TIP3 14058 14.409 -11.489 -32.194 1.00 0.00 TIP3 O +ATOM 66439 H1 TIP3 14058 14.961 -12.310 -32.102 1.00 0.00 TIP3 H +ATOM 66440 H2 TIP3 14058 15.074 -10.786 -32.200 1.00 0.00 TIP3 H +ATOM 66441 OH2 TIP3 14059 15.834 -13.657 -31.557 1.00 0.00 TIP3 O +ATOM 66442 H1 TIP3 14059 14.961 -14.080 -31.699 1.00 0.00 TIP3 H +ATOM 66443 H2 TIP3 14059 16.437 -14.427 -31.651 1.00 0.00 TIP3 H +ATOM 66444 OH2 TIP3 14060 13.640 -17.382 -48.471 1.00 0.00 TIP3 O +ATOM 66445 H1 TIP3 14060 14.170 -17.886 -47.838 1.00 0.00 TIP3 H +ATOM 66446 H2 TIP3 14060 12.752 -17.778 -48.370 1.00 0.00 TIP3 H +ATOM 66447 OH2 TIP3 14061 13.141 -15.880 -43.383 1.00 0.00 TIP3 O +ATOM 66448 H1 TIP3 14061 13.367 -16.834 -43.354 1.00 0.00 TIP3 H +ATOM 66449 H2 TIP3 14061 13.862 -15.448 -43.845 1.00 0.00 TIP3 H +ATOM 66450 OH2 TIP3 14062 13.809 -15.290 -38.000 1.00 0.00 TIP3 O +ATOM 66451 H1 TIP3 14062 14.792 -15.156 -37.986 1.00 0.00 TIP3 H +ATOM 66452 H2 TIP3 14062 13.639 -15.298 -37.043 1.00 0.00 TIP3 H +ATOM 66453 OH2 TIP3 14063 13.904 -14.638 -35.270 1.00 0.00 TIP3 O +ATOM 66454 H1 TIP3 14063 13.003 -14.431 -34.937 1.00 0.00 TIP3 H +ATOM 66455 H2 TIP3 14063 14.297 -13.755 -35.457 1.00 0.00 TIP3 H +ATOM 66456 OH2 TIP3 14064 -1.876 -16.210 -31.744 1.00 0.00 TIP3 O +ATOM 66457 H1 TIP3 14064 -0.940 -16.385 -31.501 1.00 0.00 TIP3 H +ATOM 66458 H2 TIP3 14064 -2.344 -16.999 -31.421 1.00 0.00 TIP3 H +ATOM 66459 OH2 TIP3 14065 16.169 -20.502 -29.903 1.00 0.00 TIP3 O +ATOM 66460 H1 TIP3 14065 16.482 -21.236 -30.458 1.00 0.00 TIP3 H +ATOM 66461 H2 TIP3 14065 16.206 -19.756 -30.539 1.00 0.00 TIP3 H +ATOM 66462 OH2 TIP3 14066 13.908 -18.593 -43.431 1.00 0.00 TIP3 O +ATOM 66463 H1 TIP3 14066 14.033 -19.013 -42.538 1.00 0.00 TIP3 H +ATOM 66464 H2 TIP3 14066 13.233 -19.187 -43.827 1.00 0.00 TIP3 H +ATOM 66465 OH2 TIP3 14067 -0.699 -17.811 -38.813 1.00 0.00 TIP3 O +ATOM 66466 H1 TIP3 14067 -0.237 -18.655 -38.609 1.00 0.00 TIP3 H +ATOM 66467 H2 TIP3 14067 -0.078 -17.133 -38.503 1.00 0.00 TIP3 H +ATOM 66468 OH2 TIP3 14068 -2.463 -14.733 -37.888 1.00 0.00 TIP3 O +ATOM 66469 H1 TIP3 14068 -1.834 -15.100 -38.545 1.00 0.00 TIP3 H +ATOM 66470 H2 TIP3 14068 -1.839 -14.067 -37.540 1.00 0.00 TIP3 H +ATOM 66471 OH2 TIP3 14069 15.580 -18.530 -31.559 1.00 0.00 TIP3 O +ATOM 66472 H1 TIP3 14069 14.690 -18.160 -31.674 1.00 0.00 TIP3 H +ATOM 66473 H2 TIP3 14069 15.657 -19.036 -32.381 1.00 0.00 TIP3 H +ATOM 66474 OH2 TIP3 14070 15.650 -18.632 -46.809 1.00 0.00 TIP3 O +ATOM 66475 H1 TIP3 14070 16.012 -19.303 -47.434 1.00 0.00 TIP3 H +ATOM 66476 H2 TIP3 14070 16.321 -17.943 -46.903 1.00 0.00 TIP3 H +ATOM 66477 OH2 TIP3 14071 -2.050 -18.470 -43.678 1.00 0.00 TIP3 O +ATOM 66478 H1 TIP3 14071 -2.969 -18.444 -43.947 1.00 0.00 TIP3 H +ATOM 66479 H2 TIP3 14071 -1.606 -18.087 -44.456 1.00 0.00 TIP3 H +ATOM 66480 OH2 TIP3 14072 12.673 -3.595 -41.816 1.00 0.00 TIP3 O +ATOM 66481 H1 TIP3 14072 13.373 -3.868 -42.444 1.00 0.00 TIP3 H +ATOM 66482 H2 TIP3 14072 13.180 -3.134 -41.133 1.00 0.00 TIP3 H +ATOM 66483 OH2 TIP3 14073 -2.132 -19.922 -35.496 1.00 0.00 TIP3 O +ATOM 66484 H1 TIP3 14073 -2.740 -20.118 -34.761 1.00 0.00 TIP3 H +ATOM 66485 H2 TIP3 14073 -2.588 -19.226 -36.001 1.00 0.00 TIP3 H +ATOM 66486 OH2 TIP3 14074 3.008 -5.736 -35.169 1.00 0.00 TIP3 O +ATOM 66487 H1 TIP3 14074 2.761 -4.810 -35.289 1.00 0.00 TIP3 H +ATOM 66488 H2 TIP3 14074 3.974 -5.633 -35.319 1.00 0.00 TIP3 H +ATOM 66489 OH2 TIP3 14075 15.007 -20.631 -33.562 1.00 0.00 TIP3 O +ATOM 66490 H1 TIP3 14075 14.144 -20.234 -33.828 1.00 0.00 TIP3 H +ATOM 66491 H2 TIP3 14075 15.029 -21.399 -34.177 1.00 0.00 TIP3 H +ATOM 66492 OH2 TIP3 14076 0.240 -2.749 -34.289 1.00 0.00 TIP3 O +ATOM 66493 H1 TIP3 14076 -0.011 -2.226 -35.111 1.00 0.00 TIP3 H +ATOM 66494 H2 TIP3 14076 -0.503 -2.648 -33.721 1.00 0.00 TIP3 H +ATOM 66495 OH2 TIP3 14077 3.473 -3.083 -35.661 1.00 0.00 TIP3 O +ATOM 66496 H1 TIP3 14077 2.548 -2.971 -35.337 1.00 0.00 TIP3 H +ATOM 66497 H2 TIP3 14077 3.246 -2.571 -36.466 1.00 0.00 TIP3 H +ATOM 66498 OH2 TIP3 14078 7.561 -2.996 -36.785 1.00 0.00 TIP3 O +ATOM 66499 H1 TIP3 14078 7.250 -2.396 -37.476 1.00 0.00 TIP3 H +ATOM 66500 H2 TIP3 14078 7.822 -2.356 -36.077 1.00 0.00 TIP3 H +ATOM 66501 OH2 TIP3 14079 9.732 -4.144 -35.464 1.00 0.00 TIP3 O +ATOM 66502 H1 TIP3 14079 9.064 -3.966 -36.148 1.00 0.00 TIP3 H +ATOM 66503 H2 TIP3 14079 10.386 -3.527 -35.831 1.00 0.00 TIP3 H +ATOM 66504 OH2 TIP3 14080 12.648 -2.490 -35.495 1.00 0.00 TIP3 O +ATOM 66505 H1 TIP3 14080 12.289 -1.686 -35.925 1.00 0.00 TIP3 H +ATOM 66506 H2 TIP3 14080 12.683 -3.075 -36.298 1.00 0.00 TIP3 H +ATOM 66507 OH2 TIP3 14081 -0.231 -4.235 -38.230 1.00 0.00 TIP3 O +ATOM 66508 H1 TIP3 14081 -0.163 -4.174 -37.261 1.00 0.00 TIP3 H +ATOM 66509 H2 TIP3 14081 0.715 -4.118 -38.450 1.00 0.00 TIP3 H +ATOM 66510 OH2 TIP3 14082 2.065 -5.096 -39.469 1.00 0.00 TIP3 O +ATOM 66511 H1 TIP3 14082 1.877 -6.023 -39.219 1.00 0.00 TIP3 H +ATOM 66512 H2 TIP3 14082 2.860 -4.926 -38.934 1.00 0.00 TIP3 H +ATOM 66513 OH2 TIP3 14083 4.677 -4.602 -38.550 1.00 0.00 TIP3 O +ATOM 66514 H1 TIP3 14083 4.764 -5.562 -38.738 1.00 0.00 TIP3 H +ATOM 66515 H2 TIP3 14083 4.665 -4.661 -37.584 1.00 0.00 TIP3 H +ATOM 66516 OH2 TIP3 14084 8.065 -18.957 -39.428 1.00 0.00 TIP3 O +ATOM 66517 H1 TIP3 14084 7.393 -19.589 -39.127 1.00 0.00 TIP3 H +ATOM 66518 H2 TIP3 14084 8.608 -19.513 -39.999 1.00 0.00 TIP3 H +ATOM 66519 OH2 TIP3 14085 13.197 -21.024 -39.444 1.00 0.00 TIP3 O +ATOM 66520 H1 TIP3 14085 13.798 -20.348 -39.831 1.00 0.00 TIP3 H +ATOM 66521 H2 TIP3 14085 12.326 -20.573 -39.514 1.00 0.00 TIP3 H +ATOM 66522 OH2 TIP3 14086 14.862 -19.623 -41.137 1.00 0.00 TIP3 O +ATOM 66523 H1 TIP3 14086 15.550 -20.264 -41.435 1.00 0.00 TIP3 H +ATOM 66524 H2 TIP3 14086 15.403 -18.840 -40.917 1.00 0.00 TIP3 H +ATOM 66525 OH2 TIP3 14087 0.457 -20.341 -41.563 1.00 0.00 TIP3 O +ATOM 66526 H1 TIP3 14087 -0.346 -20.509 -42.092 1.00 0.00 TIP3 H +ATOM 66527 H2 TIP3 14087 0.881 -21.224 -41.614 1.00 0.00 TIP3 H +ATOM 66528 OH2 TIP3 14088 -0.786 -20.610 -45.820 1.00 0.00 TIP3 O +ATOM 66529 H1 TIP3 14088 -0.291 -19.960 -46.361 1.00 0.00 TIP3 H +ATOM 66530 H2 TIP3 14088 -1.350 -20.027 -45.296 1.00 0.00 TIP3 H +ATOM 66531 OH2 TIP3 14089 4.861 -20.474 -41.753 1.00 0.00 TIP3 O +ATOM 66532 H1 TIP3 14089 5.738 -20.082 -41.918 1.00 0.00 TIP3 H +ATOM 66533 H2 TIP3 14089 4.901 -20.643 -40.814 1.00 0.00 TIP3 H +ATOM 66534 OH2 TIP3 14090 10.622 -20.397 -40.159 1.00 0.00 TIP3 O +ATOM 66535 H1 TIP3 14090 10.582 -20.303 -41.120 1.00 0.00 TIP3 H +ATOM 66536 H2 TIP3 14090 10.260 -21.305 -40.024 1.00 0.00 TIP3 H +ATOM 66537 OH2 TIP3 14091 11.885 -20.372 -44.501 1.00 0.00 TIP3 O +ATOM 66538 H1 TIP3 14091 11.125 -19.757 -44.589 1.00 0.00 TIP3 H +ATOM 66539 H2 TIP3 14091 11.447 -21.180 -44.152 1.00 0.00 TIP3 H +ATOM 66540 OH2 TIP3 14092 -0.913 -4.638 -44.748 1.00 0.00 TIP3 O +ATOM 66541 H1 TIP3 14092 -1.547 -4.643 -45.485 1.00 0.00 TIP3 H +ATOM 66542 H2 TIP3 14092 -0.838 -3.677 -44.642 1.00 0.00 TIP3 H +ATOM 66543 OH2 TIP3 14093 0.979 -18.693 -47.311 1.00 0.00 TIP3 O +ATOM 66544 H1 TIP3 14093 1.583 -19.244 -47.832 1.00 0.00 TIP3 H +ATOM 66545 H2 TIP3 14093 1.645 -18.290 -46.709 1.00 0.00 TIP3 H +ATOM 66546 OH2 TIP3 14094 5.821 -18.529 -44.398 1.00 0.00 TIP3 O +ATOM 66547 H1 TIP3 14094 6.479 -18.991 -43.896 1.00 0.00 TIP3 H +ATOM 66548 H2 TIP3 14094 6.187 -17.610 -44.381 1.00 0.00 TIP3 H +ATOM 66549 OH2 TIP3 14095 7.935 -3.185 -46.573 1.00 0.00 TIP3 O +ATOM 66550 H1 TIP3 14095 8.918 -3.181 -46.648 1.00 0.00 TIP3 H +ATOM 66551 H2 TIP3 14095 7.781 -3.872 -47.251 1.00 0.00 TIP3 H +ATOM 66552 OH2 TIP3 14096 14.576 -3.928 -43.726 1.00 0.00 TIP3 O +ATOM 66553 H1 TIP3 14096 14.473 -4.627 -44.381 1.00 0.00 TIP3 H +ATOM 66554 H2 TIP3 14096 14.601 -3.142 -44.322 1.00 0.00 TIP3 H +ATOM 66555 OH2 TIP3 14097 0.277 -19.742 -32.027 1.00 0.00 TIP3 O +ATOM 66556 H1 TIP3 14097 -0.101 -20.614 -31.802 1.00 0.00 TIP3 H +ATOM 66557 H2 TIP3 14097 1.203 -19.856 -31.714 1.00 0.00 TIP3 H +ATOM 66558 OH2 TIP3 14098 2.285 -20.394 -30.428 1.00 0.00 TIP3 O +ATOM 66559 H1 TIP3 14098 3.176 -20.694 -30.681 1.00 0.00 TIP3 H +ATOM 66560 H2 TIP3 14098 1.949 -21.232 -30.055 1.00 0.00 TIP3 H +ATOM 66561 OH2 TIP3 14099 0.896 -3.680 -47.889 1.00 0.00 TIP3 O +ATOM 66562 H1 TIP3 14099 0.612 -3.385 -47.007 1.00 0.00 TIP3 H +ATOM 66563 H2 TIP3 14099 1.684 -4.225 -47.705 1.00 0.00 TIP3 H +ATOM 66564 OH2 TIP3 14100 10.714 -21.126 -30.264 1.00 0.00 TIP3 O +ATOM 66565 H1 TIP3 14100 10.849 -21.632 -29.437 1.00 0.00 TIP3 H +ATOM 66566 H2 TIP3 14100 11.614 -21.136 -30.667 1.00 0.00 TIP3 H +ATOM 66567 OH2 TIP3 14101 13.864 -5.179 -31.684 1.00 0.00 TIP3 O +ATOM 66568 H1 TIP3 14101 13.076 -5.102 -32.271 1.00 0.00 TIP3 H +ATOM 66569 H2 TIP3 14101 13.835 -4.241 -31.392 1.00 0.00 TIP3 H +ATOM 66570 OH2 TIP3 14102 28.407 -11.216 -41.713 1.00 0.00 TIP3 O +ATOM 66571 H1 TIP3 14102 28.332 -10.240 -41.734 1.00 0.00 TIP3 H +ATOM 66572 H2 TIP3 14102 27.661 -11.463 -42.288 1.00 0.00 TIP3 H +ATOM 66573 OH2 TIP3 14103 27.000 -11.700 -38.054 1.00 0.00 TIP3 O +ATOM 66574 H1 TIP3 14103 27.299 -12.422 -37.481 1.00 0.00 TIP3 H +ATOM 66575 H2 TIP3 14103 26.943 -12.265 -38.858 1.00 0.00 TIP3 H +ATOM 66576 OH2 TIP3 14104 19.541 -12.165 -36.713 1.00 0.00 TIP3 O +ATOM 66577 H1 TIP3 14104 19.609 -12.929 -36.101 1.00 0.00 TIP3 H +ATOM 66578 H2 TIP3 14104 20.341 -11.690 -36.445 1.00 0.00 TIP3 H +ATOM 66579 OH2 TIP3 14105 30.871 -9.022 -39.868 1.00 0.00 TIP3 O +ATOM 66580 H1 TIP3 14105 30.470 -9.747 -39.381 1.00 0.00 TIP3 H +ATOM 66581 H2 TIP3 14105 30.921 -8.313 -39.199 1.00 0.00 TIP3 H +ATOM 66582 OH2 TIP3 14106 20.475 -7.845 -38.116 1.00 0.00 TIP3 O +ATOM 66583 H1 TIP3 14106 20.234 -8.704 -38.511 1.00 0.00 TIP3 H +ATOM 66584 H2 TIP3 14106 21.454 -7.963 -38.152 1.00 0.00 TIP3 H +ATOM 66585 OH2 TIP3 14107 17.114 -14.312 -42.669 1.00 0.00 TIP3 O +ATOM 66586 H1 TIP3 14107 16.832 -13.370 -42.638 1.00 0.00 TIP3 H +ATOM 66587 H2 TIP3 14107 16.515 -14.609 -43.339 1.00 0.00 TIP3 H +ATOM 66588 OH2 TIP3 14108 17.840 -12.038 -40.555 1.00 0.00 TIP3 O +ATOM 66589 H1 TIP3 14108 18.161 -12.831 -40.079 1.00 0.00 TIP3 H +ATOM 66590 H2 TIP3 14108 18.562 -11.874 -41.177 1.00 0.00 TIP3 H +ATOM 66591 OH2 TIP3 14109 28.081 -3.780 -39.662 1.00 0.00 TIP3 O +ATOM 66592 H1 TIP3 14109 28.665 -4.507 -39.993 1.00 0.00 TIP3 H +ATOM 66593 H2 TIP3 14109 27.727 -4.222 -38.880 1.00 0.00 TIP3 H +ATOM 66594 OH2 TIP3 14110 25.583 -9.470 -37.698 1.00 0.00 TIP3 O +ATOM 66595 H1 TIP3 14110 25.885 -10.137 -38.337 1.00 0.00 TIP3 H +ATOM 66596 H2 TIP3 14110 26.424 -9.384 -37.215 1.00 0.00 TIP3 H +ATOM 66597 OH2 TIP3 14111 34.290 -17.922 -36.977 1.00 0.00 TIP3 O +ATOM 66598 H1 TIP3 14111 34.328 -17.220 -36.304 1.00 0.00 TIP3 H +ATOM 66599 H2 TIP3 14111 34.775 -17.488 -37.699 1.00 0.00 TIP3 H +ATOM 66600 OH2 TIP3 14112 29.341 -15.353 -37.005 1.00 0.00 TIP3 O +ATOM 66601 H1 TIP3 14112 29.068 -16.257 -37.240 1.00 0.00 TIP3 H +ATOM 66602 H2 TIP3 14112 29.011 -14.927 -37.836 1.00 0.00 TIP3 H +ATOM 66603 OH2 TIP3 14113 21.826 -17.030 -40.220 1.00 0.00 TIP3 O +ATOM 66604 H1 TIP3 14113 21.996 -16.183 -40.680 1.00 0.00 TIP3 H +ATOM 66605 H2 TIP3 14113 21.504 -17.585 -40.956 1.00 0.00 TIP3 H +ATOM 66606 OH2 TIP3 14114 29.741 -17.210 -41.976 1.00 0.00 TIP3 O +ATOM 66607 H1 TIP3 14114 30.278 -17.269 -41.164 1.00 0.00 TIP3 H +ATOM 66608 H2 TIP3 14114 30.054 -16.337 -42.298 1.00 0.00 TIP3 H +ATOM 66609 OH2 TIP3 14115 18.488 -14.602 -39.487 1.00 0.00 TIP3 O +ATOM 66610 H1 TIP3 14115 19.179 -15.091 -39.005 1.00 0.00 TIP3 H +ATOM 66611 H2 TIP3 14115 18.673 -14.901 -40.388 1.00 0.00 TIP3 H +ATOM 66612 OH2 TIP3 14116 23.566 -12.986 -40.138 1.00 0.00 TIP3 O +ATOM 66613 H1 TIP3 14116 24.267 -13.560 -39.750 1.00 0.00 TIP3 H +ATOM 66614 H2 TIP3 14116 23.186 -13.676 -40.716 1.00 0.00 TIP3 H +ATOM 66615 OH2 TIP3 14117 34.696 -16.491 -34.662 1.00 0.00 TIP3 O +ATOM 66616 H1 TIP3 14117 34.104 -15.732 -34.901 1.00 0.00 TIP3 H +ATOM 66617 H2 TIP3 14117 34.613 -16.443 -33.703 1.00 0.00 TIP3 H +ATOM 66618 OH2 TIP3 14118 20.845 -18.059 -36.163 1.00 0.00 TIP3 O +ATOM 66619 H1 TIP3 14118 20.542 -17.470 -36.887 1.00 0.00 TIP3 H +ATOM 66620 H2 TIP3 14118 20.145 -17.879 -35.487 1.00 0.00 TIP3 H +ATOM 66621 OH2 TIP3 14119 28.050 -8.641 -42.605 1.00 0.00 TIP3 O +ATOM 66622 H1 TIP3 14119 27.855 -8.852 -43.535 1.00 0.00 TIP3 H +ATOM 66623 H2 TIP3 14119 27.800 -7.691 -42.574 1.00 0.00 TIP3 H +ATOM 66624 OH2 TIP3 14120 23.316 -10.406 -35.989 1.00 0.00 TIP3 O +ATOM 66625 H1 TIP3 14120 22.601 -9.780 -35.726 1.00 0.00 TIP3 H +ATOM 66626 H2 TIP3 14120 23.974 -9.774 -36.332 1.00 0.00 TIP3 H +ATOM 66627 OH2 TIP3 14121 31.529 -17.613 -39.852 1.00 0.00 TIP3 O +ATOM 66628 H1 TIP3 14121 31.153 -18.286 -39.281 1.00 0.00 TIP3 H +ATOM 66629 H2 TIP3 14121 32.085 -17.106 -39.238 1.00 0.00 TIP3 H +ATOM 66630 OH2 TIP3 14122 20.403 -16.257 -38.127 1.00 0.00 TIP3 O +ATOM 66631 H1 TIP3 14122 21.003 -15.550 -37.807 1.00 0.00 TIP3 H +ATOM 66632 H2 TIP3 14122 20.902 -16.646 -38.887 1.00 0.00 TIP3 H +ATOM 66633 OH2 TIP3 14123 21.772 -8.427 -35.116 1.00 0.00 TIP3 O +ATOM 66634 H1 TIP3 14123 21.732 -7.530 -35.502 1.00 0.00 TIP3 H +ATOM 66635 H2 TIP3 14123 20.899 -8.519 -34.678 1.00 0.00 TIP3 H +ATOM 66636 OH2 TIP3 14124 17.749 -8.864 -44.358 1.00 0.00 TIP3 O +ATOM 66637 H1 TIP3 14124 17.611 -8.420 -45.214 1.00 0.00 TIP3 H +ATOM 66638 H2 TIP3 14124 17.925 -8.086 -43.789 1.00 0.00 TIP3 H +ATOM 66639 OH2 TIP3 14125 31.409 -7.181 -37.569 1.00 0.00 TIP3 O +ATOM 66640 H1 TIP3 14125 30.438 -7.064 -37.454 1.00 0.00 TIP3 H +ATOM 66641 H2 TIP3 14125 31.661 -6.277 -37.826 1.00 0.00 TIP3 H +ATOM 66642 OH2 TIP3 14126 31.725 -18.825 -36.124 1.00 0.00 TIP3 O +ATOM 66643 H1 TIP3 14126 30.983 -18.227 -36.297 1.00 0.00 TIP3 H +ATOM 66644 H2 TIP3 14126 32.425 -18.474 -36.706 1.00 0.00 TIP3 H +ATOM 66645 OH2 TIP3 14127 24.706 -20.775 -38.676 1.00 0.00 TIP3 O +ATOM 66646 H1 TIP3 14127 24.514 -21.727 -38.778 1.00 0.00 TIP3 H +ATOM 66647 H2 TIP3 14127 23.838 -20.418 -38.381 1.00 0.00 TIP3 H +ATOM 66648 OH2 TIP3 14128 29.740 -5.396 -40.937 1.00 0.00 TIP3 O +ATOM 66649 H1 TIP3 14128 30.072 -6.121 -41.504 1.00 0.00 TIP3 H +ATOM 66650 H2 TIP3 14128 30.176 -4.629 -41.360 1.00 0.00 TIP3 H +ATOM 66651 OH2 TIP3 14129 30.932 -7.450 -42.403 1.00 0.00 TIP3 O +ATOM 66652 H1 TIP3 14129 30.689 -8.103 -43.094 1.00 0.00 TIP3 H +ATOM 66653 H2 TIP3 14129 30.937 -7.998 -41.604 1.00 0.00 TIP3 H +ATOM 66654 OH2 TIP3 14130 32.753 -8.753 -34.137 1.00 0.00 TIP3 O +ATOM 66655 H1 TIP3 14130 32.649 -9.552 -34.696 1.00 0.00 TIP3 H +ATOM 66656 H2 TIP3 14130 32.726 -8.026 -34.769 1.00 0.00 TIP3 H +ATOM 66657 OH2 TIP3 14131 27.018 -11.850 -44.132 1.00 0.00 TIP3 O +ATOM 66658 H1 TIP3 14131 26.342 -11.346 -44.611 1.00 0.00 TIP3 H +ATOM 66659 H2 TIP3 14131 27.737 -11.920 -44.802 1.00 0.00 TIP3 H +ATOM 66660 OH2 TIP3 14132 27.023 -13.439 -47.085 1.00 0.00 TIP3 O +ATOM 66661 H1 TIP3 14132 27.816 -13.370 -46.524 1.00 0.00 TIP3 H +ATOM 66662 H2 TIP3 14132 27.347 -14.049 -47.771 1.00 0.00 TIP3 H +ATOM 66663 OH2 TIP3 14133 34.454 -12.526 -35.966 1.00 0.00 TIP3 O +ATOM 66664 H1 TIP3 14133 33.783 -11.811 -35.880 1.00 0.00 TIP3 H +ATOM 66665 H2 TIP3 14133 34.968 -12.214 -36.735 1.00 0.00 TIP3 H +ATOM 66666 OH2 TIP3 14134 30.561 -11.717 -43.215 1.00 0.00 TIP3 O +ATOM 66667 H1 TIP3 14134 29.732 -11.619 -42.685 1.00 0.00 TIP3 H +ATOM 66668 H2 TIP3 14134 30.981 -12.475 -42.782 1.00 0.00 TIP3 H +ATOM 66669 OH2 TIP3 14135 30.426 -13.618 -34.125 1.00 0.00 TIP3 O +ATOM 66670 H1 TIP3 14135 30.457 -12.779 -33.634 1.00 0.00 TIP3 H +ATOM 66671 H2 TIP3 14135 29.854 -13.309 -34.855 1.00 0.00 TIP3 H +ATOM 66672 OH2 TIP3 14136 22.032 -11.141 -41.337 1.00 0.00 TIP3 O +ATOM 66673 H1 TIP3 14136 21.763 -11.533 -42.198 1.00 0.00 TIP3 H +ATOM 66674 H2 TIP3 14136 22.715 -11.785 -41.017 1.00 0.00 TIP3 H +ATOM 66675 OH2 TIP3 14137 23.232 -8.078 -38.491 1.00 0.00 TIP3 O +ATOM 66676 H1 TIP3 14137 23.421 -8.089 -39.444 1.00 0.00 TIP3 H +ATOM 66677 H2 TIP3 14137 24.168 -8.082 -38.193 1.00 0.00 TIP3 H +ATOM 66678 OH2 TIP3 14138 22.455 -12.398 -37.610 1.00 0.00 TIP3 O +ATOM 66679 H1 TIP3 14138 22.921 -12.319 -38.478 1.00 0.00 TIP3 H +ATOM 66680 H2 TIP3 14138 22.841 -11.642 -37.116 1.00 0.00 TIP3 H +ATOM 66681 OH2 TIP3 14139 28.873 -6.766 -36.953 1.00 0.00 TIP3 O +ATOM 66682 H1 TIP3 14139 28.555 -6.116 -36.312 1.00 0.00 TIP3 H +ATOM 66683 H2 TIP3 14139 28.573 -7.616 -36.557 1.00 0.00 TIP3 H +ATOM 66684 OH2 TIP3 14140 23.409 -7.944 -33.022 1.00 0.00 TIP3 O +ATOM 66685 H1 TIP3 14140 22.940 -7.250 -32.498 1.00 0.00 TIP3 H +ATOM 66686 H2 TIP3 14140 22.759 -8.122 -33.746 1.00 0.00 TIP3 H +ATOM 66687 OH2 TIP3 14141 29.268 -12.388 -45.568 1.00 0.00 TIP3 O +ATOM 66688 H1 TIP3 14141 29.943 -12.469 -44.856 1.00 0.00 TIP3 H +ATOM 66689 H2 TIP3 14141 29.849 -12.085 -46.316 1.00 0.00 TIP3 H +ATOM 66690 OH2 TIP3 14142 20.347 -11.733 -33.937 1.00 0.00 TIP3 O +ATOM 66691 H1 TIP3 14142 20.390 -11.135 -33.173 1.00 0.00 TIP3 H +ATOM 66692 H2 TIP3 14142 19.385 -11.822 -34.001 1.00 0.00 TIP3 H +ATOM 66693 OH2 TIP3 14143 27.242 -5.708 -42.225 1.00 0.00 TIP3 O +ATOM 66694 H1 TIP3 14143 27.383 -5.574 -41.277 1.00 0.00 TIP3 H +ATOM 66695 H2 TIP3 14143 26.425 -5.207 -42.339 1.00 0.00 TIP3 H +ATOM 66696 OH2 TIP3 14144 21.628 -6.050 -32.360 1.00 0.00 TIP3 O +ATOM 66697 H1 TIP3 14144 21.514 -5.976 -33.321 1.00 0.00 TIP3 H +ATOM 66698 H2 TIP3 14144 20.732 -6.037 -31.985 1.00 0.00 TIP3 H +ATOM 66699 OH2 TIP3 14145 33.121 -20.864 -45.715 1.00 0.00 TIP3 O +ATOM 66700 H1 TIP3 14145 32.171 -20.774 -45.477 1.00 0.00 TIP3 H +ATOM 66701 H2 TIP3 14145 33.286 -19.990 -46.096 1.00 0.00 TIP3 H +ATOM 66702 OH2 TIP3 14146 21.029 -12.093 -43.693 1.00 0.00 TIP3 O +ATOM 66703 H1 TIP3 14146 20.770 -11.320 -44.234 1.00 0.00 TIP3 H +ATOM 66704 H2 TIP3 14146 20.439 -12.780 -44.001 1.00 0.00 TIP3 H +ATOM 66705 OH2 TIP3 14147 34.318 -5.827 -46.795 1.00 0.00 TIP3 O +ATOM 66706 H1 TIP3 14147 34.391 -5.101 -47.417 1.00 0.00 TIP3 H +ATOM 66707 H2 TIP3 14147 34.792 -6.565 -47.211 1.00 0.00 TIP3 H +ATOM 66708 OH2 TIP3 14148 17.105 -9.703 -34.796 1.00 0.00 TIP3 O +ATOM 66709 H1 TIP3 14148 16.712 -9.823 -35.687 1.00 0.00 TIP3 H +ATOM 66710 H2 TIP3 14148 17.258 -10.660 -34.595 1.00 0.00 TIP3 H +ATOM 66711 OH2 TIP3 14149 16.934 -6.925 -37.906 1.00 0.00 TIP3 O +ATOM 66712 H1 TIP3 14149 17.872 -6.966 -38.162 1.00 0.00 TIP3 H +ATOM 66713 H2 TIP3 14149 16.830 -6.003 -37.638 1.00 0.00 TIP3 H +ATOM 66714 OH2 TIP3 14150 35.367 -6.467 -31.739 1.00 0.00 TIP3 O +ATOM 66715 H1 TIP3 14150 35.239 -7.398 -32.048 1.00 0.00 TIP3 H +ATOM 66716 H2 TIP3 14150 34.461 -6.275 -31.432 1.00 0.00 TIP3 H +ATOM 66717 OH2 TIP3 14151 26.141 -6.659 -33.477 1.00 0.00 TIP3 O +ATOM 66718 H1 TIP3 14151 26.156 -5.821 -32.954 1.00 0.00 TIP3 H +ATOM 66719 H2 TIP3 14151 25.258 -7.017 -33.255 1.00 0.00 TIP3 H +ATOM 66720 OH2 TIP3 14152 26.603 -2.930 -43.741 1.00 0.00 TIP3 O +ATOM 66721 H1 TIP3 14152 26.451 -3.000 -44.696 1.00 0.00 TIP3 H +ATOM 66722 H2 TIP3 14152 26.523 -1.978 -43.543 1.00 0.00 TIP3 H +ATOM 66723 OH2 TIP3 14153 20.228 -4.108 -41.876 1.00 0.00 TIP3 O +ATOM 66724 H1 TIP3 14153 20.367 -4.488 -40.979 1.00 0.00 TIP3 H +ATOM 66725 H2 TIP3 14153 19.335 -4.449 -42.090 1.00 0.00 TIP3 H +ATOM 66726 OH2 TIP3 14154 29.774 -3.541 -46.708 1.00 0.00 TIP3 O +ATOM 66727 H1 TIP3 14154 29.950 -4.436 -47.120 1.00 0.00 TIP3 H +ATOM 66728 H2 TIP3 14154 29.613 -3.914 -45.813 1.00 0.00 TIP3 H +ATOM 66729 OH2 TIP3 14155 29.284 -3.778 -43.955 1.00 0.00 TIP3 O +ATOM 66730 H1 TIP3 14155 28.316 -3.720 -43.794 1.00 0.00 TIP3 H +ATOM 66731 H2 TIP3 14155 29.510 -4.560 -43.433 1.00 0.00 TIP3 H +ATOM 66732 OH2 TIP3 14156 32.328 -14.766 -31.919 1.00 0.00 TIP3 O +ATOM 66733 H1 TIP3 14156 31.816 -14.282 -32.591 1.00 0.00 TIP3 H +ATOM 66734 H2 TIP3 14156 32.213 -15.671 -32.230 1.00 0.00 TIP3 H +ATOM 66735 OH2 TIP3 14157 19.397 -8.386 -33.884 1.00 0.00 TIP3 O +ATOM 66736 H1 TIP3 14157 19.677 -8.701 -32.988 1.00 0.00 TIP3 H +ATOM 66737 H2 TIP3 14157 18.706 -9.031 -34.110 1.00 0.00 TIP3 H +ATOM 66738 OH2 TIP3 14158 22.143 -19.870 -37.954 1.00 0.00 TIP3 O +ATOM 66739 H1 TIP3 14158 21.239 -20.019 -38.304 1.00 0.00 TIP3 H +ATOM 66740 H2 TIP3 14158 21.988 -19.033 -37.480 1.00 0.00 TIP3 H +ATOM 66741 OH2 TIP3 14159 26.787 -20.220 -34.597 1.00 0.00 TIP3 O +ATOM 66742 H1 TIP3 14159 27.165 -20.657 -33.810 1.00 0.00 TIP3 H +ATOM 66743 H2 TIP3 14159 25.813 -20.297 -34.449 1.00 0.00 TIP3 H +ATOM 66744 OH2 TIP3 14160 30.040 -16.339 -33.706 1.00 0.00 TIP3 O +ATOM 66745 H1 TIP3 14160 29.506 -16.549 -32.905 1.00 0.00 TIP3 H +ATOM 66746 H2 TIP3 14160 29.898 -15.402 -33.936 1.00 0.00 TIP3 H +ATOM 66747 OH2 TIP3 14161 30.746 -11.525 -47.744 1.00 0.00 TIP3 O +ATOM 66748 H1 TIP3 14161 30.747 -11.646 -48.709 1.00 0.00 TIP3 H +ATOM 66749 H2 TIP3 14161 31.589 -11.044 -47.658 1.00 0.00 TIP3 H +ATOM 66750 OH2 TIP3 14162 26.352 -17.575 -47.302 1.00 0.00 TIP3 O +ATOM 66751 H1 TIP3 14162 26.159 -17.630 -46.353 1.00 0.00 TIP3 H +ATOM 66752 H2 TIP3 14162 26.140 -18.470 -47.598 1.00 0.00 TIP3 H +ATOM 66753 OH2 TIP3 14163 22.260 -14.867 -36.606 1.00 0.00 TIP3 O +ATOM 66754 H1 TIP3 14163 21.418 -14.854 -36.093 1.00 0.00 TIP3 H +ATOM 66755 H2 TIP3 14163 22.206 -14.009 -37.084 1.00 0.00 TIP3 H +ATOM 66756 OH2 TIP3 14164 22.188 -14.779 -41.809 1.00 0.00 TIP3 O +ATOM 66757 H1 TIP3 14164 21.261 -15.020 -41.945 1.00 0.00 TIP3 H +ATOM 66758 H2 TIP3 14164 22.584 -15.041 -42.662 1.00 0.00 TIP3 H +ATOM 66759 OH2 TIP3 14165 27.838 -14.058 -42.982 1.00 0.00 TIP3 O +ATOM 66760 H1 TIP3 14165 27.352 -13.360 -43.449 1.00 0.00 TIP3 H +ATOM 66761 H2 TIP3 14165 28.404 -14.460 -43.676 1.00 0.00 TIP3 H +ATOM 66762 OH2 TIP3 14166 26.740 -14.032 -31.640 1.00 0.00 TIP3 O +ATOM 66763 H1 TIP3 14166 26.293 -14.826 -31.247 1.00 0.00 TIP3 H +ATOM 66764 H2 TIP3 14166 27.612 -14.097 -31.201 1.00 0.00 TIP3 H +ATOM 66765 OH2 TIP3 14167 29.550 -14.760 -41.105 1.00 0.00 TIP3 O +ATOM 66766 H1 TIP3 14167 28.750 -14.187 -41.047 1.00 0.00 TIP3 H +ATOM 66767 H2 TIP3 14167 29.023 -15.529 -40.810 1.00 0.00 TIP3 H +ATOM 66768 OH2 TIP3 14168 19.928 -14.448 -35.499 1.00 0.00 TIP3 O +ATOM 66769 H1 TIP3 14168 20.032 -14.054 -34.598 1.00 0.00 TIP3 H +ATOM 66770 H2 TIP3 14168 19.478 -15.238 -35.135 1.00 0.00 TIP3 H +ATOM 66771 OH2 TIP3 14169 23.119 -17.368 -48.165 1.00 0.00 TIP3 O +ATOM 66772 H1 TIP3 14169 22.667 -17.426 -47.313 1.00 0.00 TIP3 H +ATOM 66773 H2 TIP3 14169 22.556 -16.749 -48.665 1.00 0.00 TIP3 H +ATOM 66774 OH2 TIP3 14170 16.578 -17.498 -41.123 1.00 0.00 TIP3 O +ATOM 66775 H1 TIP3 14170 17.097 -17.556 -40.283 1.00 0.00 TIP3 H +ATOM 66776 H2 TIP3 14170 17.098 -18.069 -41.702 1.00 0.00 TIP3 H +ATOM 66777 OH2 TIP3 14171 17.735 -16.767 -45.640 1.00 0.00 TIP3 O +ATOM 66778 H1 TIP3 14171 18.354 -16.355 -46.290 1.00 0.00 TIP3 H +ATOM 66779 H2 TIP3 14171 17.137 -16.003 -45.586 1.00 0.00 TIP3 H +ATOM 66780 OH2 TIP3 14172 27.913 -13.209 -35.671 1.00 0.00 TIP3 O +ATOM 66781 H1 TIP3 14172 28.358 -13.844 -36.265 1.00 0.00 TIP3 H +ATOM 66782 H2 TIP3 14172 27.527 -13.784 -35.006 1.00 0.00 TIP3 H +ATOM 66783 OH2 TIP3 14173 24.646 -17.301 -40.740 1.00 0.00 TIP3 O +ATOM 66784 H1 TIP3 14173 23.758 -17.129 -40.382 1.00 0.00 TIP3 H +ATOM 66785 H2 TIP3 14173 25.226 -17.313 -39.966 1.00 0.00 TIP3 H +ATOM 66786 OH2 TIP3 14174 19.513 -15.699 -41.902 1.00 0.00 TIP3 O +ATOM 66787 H1 TIP3 14174 18.695 -15.451 -42.368 1.00 0.00 TIP3 H +ATOM 66788 H2 TIP3 14174 19.850 -16.478 -42.391 1.00 0.00 TIP3 H +ATOM 66789 OH2 TIP3 14175 23.234 -15.671 -44.425 1.00 0.00 TIP3 O +ATOM 66790 H1 TIP3 14175 24.094 -15.397 -44.026 1.00 0.00 TIP3 H +ATOM 66791 H2 TIP3 14175 22.966 -14.888 -44.936 1.00 0.00 TIP3 H +ATOM 66792 OH2 TIP3 14176 29.133 -18.029 -37.616 1.00 0.00 TIP3 O +ATOM 66793 H1 TIP3 14176 28.449 -17.944 -36.916 1.00 0.00 TIP3 H +ATOM 66794 H2 TIP3 14176 28.598 -18.209 -38.409 1.00 0.00 TIP3 H +ATOM 66795 OH2 TIP3 14177 21.925 -14.530 -46.725 1.00 0.00 TIP3 O +ATOM 66796 H1 TIP3 14177 21.387 -14.807 -47.484 1.00 0.00 TIP3 H +ATOM 66797 H2 TIP3 14177 22.708 -14.186 -47.191 1.00 0.00 TIP3 H +ATOM 66798 OH2 TIP3 14178 32.350 -2.379 -31.253 1.00 0.00 TIP3 O +ATOM 66799 H1 TIP3 14178 32.590 -1.922 -32.085 1.00 0.00 TIP3 H +ATOM 66800 H2 TIP3 14178 33.011 -1.980 -30.671 1.00 0.00 TIP3 H +ATOM 66801 OH2 TIP3 14179 19.992 -9.767 -31.682 1.00 0.00 TIP3 O +ATOM 66802 H1 TIP3 14179 20.757 -9.649 -31.089 1.00 0.00 TIP3 H +ATOM 66803 H2 TIP3 14179 19.272 -9.812 -31.015 1.00 0.00 TIP3 H +ATOM 66804 OH2 TIP3 14180 24.978 -14.838 -38.933 1.00 0.00 TIP3 O +ATOM 66805 H1 TIP3 14180 25.753 -14.841 -39.543 1.00 0.00 TIP3 H +ATOM 66806 H2 TIP3 14180 25.583 -14.889 -38.178 1.00 0.00 TIP3 H +ATOM 66807 OH2 TIP3 14181 20.956 -18.297 -42.567 1.00 0.00 TIP3 O +ATOM 66808 H1 TIP3 14181 20.635 -19.208 -42.386 1.00 0.00 TIP3 H +ATOM 66809 H2 TIP3 14181 21.821 -18.423 -42.982 1.00 0.00 TIP3 H +ATOM 66810 OH2 TIP3 14182 24.584 -16.213 -36.373 1.00 0.00 TIP3 O +ATOM 66811 H1 TIP3 14182 23.850 -15.574 -36.492 1.00 0.00 TIP3 H +ATOM 66812 H2 TIP3 14182 25.277 -15.768 -35.873 1.00 0.00 TIP3 H +ATOM 66813 OH2 TIP3 14183 25.189 -9.922 -44.781 1.00 0.00 TIP3 O +ATOM 66814 H1 TIP3 14183 24.403 -10.403 -45.118 1.00 0.00 TIP3 H +ATOM 66815 H2 TIP3 14183 24.966 -9.751 -43.840 1.00 0.00 TIP3 H +ATOM 66816 OH2 TIP3 14184 32.491 -10.726 -36.040 1.00 0.00 TIP3 O +ATOM 66817 H1 TIP3 14184 32.988 -10.178 -36.678 1.00 0.00 TIP3 H +ATOM 66818 H2 TIP3 14184 31.588 -10.688 -36.423 1.00 0.00 TIP3 H +ATOM 66819 OH2 TIP3 14185 29.069 -17.054 -46.710 1.00 0.00 TIP3 O +ATOM 66820 H1 TIP3 14185 28.115 -16.890 -46.737 1.00 0.00 TIP3 H +ATOM 66821 H2 TIP3 14185 29.411 -16.283 -46.207 1.00 0.00 TIP3 H +ATOM 66822 OH2 TIP3 14186 26.726 -9.661 -33.581 1.00 0.00 TIP3 O +ATOM 66823 H1 TIP3 14186 26.386 -10.017 -32.761 1.00 0.00 TIP3 H +ATOM 66824 H2 TIP3 14186 26.479 -8.724 -33.536 1.00 0.00 TIP3 H +ATOM 66825 OH2 TIP3 14187 29.463 -15.172 -44.839 1.00 0.00 TIP3 O +ATOM 66826 H1 TIP3 14187 30.364 -15.375 -44.506 1.00 0.00 TIP3 H +ATOM 66827 H2 TIP3 14187 29.760 -14.460 -45.446 1.00 0.00 TIP3 H +ATOM 66828 OH2 TIP3 14188 20.368 -10.513 -39.006 1.00 0.00 TIP3 O +ATOM 66829 H1 TIP3 14188 21.065 -10.609 -39.681 1.00 0.00 TIP3 H +ATOM 66830 H2 TIP3 14188 20.445 -11.344 -38.509 1.00 0.00 TIP3 H +ATOM 66831 OH2 TIP3 14189 27.302 -8.563 -45.640 1.00 0.00 TIP3 O +ATOM 66832 H1 TIP3 14189 27.026 -7.633 -45.488 1.00 0.00 TIP3 H +ATOM 66833 H2 TIP3 14189 26.491 -9.072 -45.486 1.00 0.00 TIP3 H +ATOM 66834 OH2 TIP3 14190 17.317 -12.092 -33.695 1.00 0.00 TIP3 O +ATOM 66835 H1 TIP3 14190 17.551 -12.644 -32.915 1.00 0.00 TIP3 H +ATOM 66836 H2 TIP3 14190 16.772 -12.722 -34.200 1.00 0.00 TIP3 H +ATOM 66837 OH2 TIP3 14191 24.360 -12.471 -31.523 1.00 0.00 TIP3 O +ATOM 66838 H1 TIP3 14191 23.909 -12.748 -32.331 1.00 0.00 TIP3 H +ATOM 66839 H2 TIP3 14191 25.273 -12.817 -31.545 1.00 0.00 TIP3 H +ATOM 66840 OH2 TIP3 14192 29.088 -7.133 -33.635 1.00 0.00 TIP3 O +ATOM 66841 H1 TIP3 14192 28.153 -6.995 -33.850 1.00 0.00 TIP3 H +ATOM 66842 H2 TIP3 14192 29.036 -6.904 -32.683 1.00 0.00 TIP3 H +ATOM 66843 OH2 TIP3 14193 34.786 -15.017 -45.344 1.00 0.00 TIP3 O +ATOM 66844 H1 TIP3 14193 33.976 -15.201 -45.857 1.00 0.00 TIP3 H +ATOM 66845 H2 TIP3 14193 34.708 -14.035 -45.430 1.00 0.00 TIP3 H +ATOM 66846 OH2 TIP3 14194 34.747 -9.069 -32.430 1.00 0.00 TIP3 O +ATOM 66847 H1 TIP3 14194 33.790 -9.098 -32.719 1.00 0.00 TIP3 H +ATOM 66848 H2 TIP3 14194 35.209 -9.260 -33.274 1.00 0.00 TIP3 H +ATOM 66849 OH2 TIP3 14195 32.998 -6.301 -44.648 1.00 0.00 TIP3 O +ATOM 66850 H1 TIP3 14195 32.526 -7.131 -44.574 1.00 0.00 TIP3 H +ATOM 66851 H2 TIP3 14195 33.292 -6.291 -45.589 1.00 0.00 TIP3 H +ATOM 66852 OH2 TIP3 14196 30.210 -11.400 -37.731 1.00 0.00 TIP3 O +ATOM 66853 H1 TIP3 14196 29.280 -11.596 -37.929 1.00 0.00 TIP3 H +ATOM 66854 H2 TIP3 14196 30.638 -12.142 -38.216 1.00 0.00 TIP3 H +ATOM 66855 OH2 TIP3 14197 22.577 -7.155 -42.120 1.00 0.00 TIP3 O +ATOM 66856 H1 TIP3 14197 23.211 -6.504 -41.733 1.00 0.00 TIP3 H +ATOM 66857 H2 TIP3 14197 21.730 -6.727 -41.987 1.00 0.00 TIP3 H +ATOM 66858 OH2 TIP3 14198 18.489 -12.199 -47.070 1.00 0.00 TIP3 O +ATOM 66859 H1 TIP3 14198 19.075 -11.556 -46.629 1.00 0.00 TIP3 H +ATOM 66860 H2 TIP3 14198 17.598 -11.899 -46.830 1.00 0.00 TIP3 H +ATOM 66861 OH2 TIP3 14199 24.125 -9.356 -42.145 1.00 0.00 TIP3 O +ATOM 66862 H1 TIP3 14199 23.798 -8.432 -42.058 1.00 0.00 TIP3 H +ATOM 66863 H2 TIP3 14199 23.448 -9.857 -41.658 1.00 0.00 TIP3 H +ATOM 66864 OH2 TIP3 14200 24.539 -5.144 -35.622 1.00 0.00 TIP3 O +ATOM 66865 H1 TIP3 14200 25.062 -4.426 -36.018 1.00 0.00 TIP3 H +ATOM 66866 H2 TIP3 14200 25.200 -5.551 -35.041 1.00 0.00 TIP3 H +ATOM 66867 OH2 TIP3 14201 22.783 -4.304 -42.729 1.00 0.00 TIP3 O +ATOM 66868 H1 TIP3 14201 21.857 -4.273 -42.406 1.00 0.00 TIP3 H +ATOM 66869 H2 TIP3 14201 23.209 -3.577 -42.254 1.00 0.00 TIP3 H +ATOM 66870 OH2 TIP3 14202 28.024 -9.210 -36.119 1.00 0.00 TIP3 O +ATOM 66871 H1 TIP3 14202 27.853 -9.368 -35.165 1.00 0.00 TIP3 H +ATOM 66872 H2 TIP3 14202 28.742 -9.861 -36.248 1.00 0.00 TIP3 H +ATOM 66873 OH2 TIP3 14203 30.624 -8.793 -46.980 1.00 0.00 TIP3 O +ATOM 66874 H1 TIP3 14203 30.804 -8.744 -46.028 1.00 0.00 TIP3 H +ATOM 66875 H2 TIP3 14203 29.768 -8.314 -47.001 1.00 0.00 TIP3 H +ATOM 66876 OH2 TIP3 14204 31.022 -4.643 -33.691 1.00 0.00 TIP3 O +ATOM 66877 H1 TIP3 14204 30.232 -5.101 -34.044 1.00 0.00 TIP3 H +ATOM 66878 H2 TIP3 14204 31.050 -3.864 -34.298 1.00 0.00 TIP3 H +ATOM 66879 OH2 TIP3 14205 35.003 -3.482 -46.716 1.00 0.00 TIP3 O +ATOM 66880 H1 TIP3 14205 35.668 -2.813 -46.919 1.00 0.00 TIP3 H +ATOM 66881 H2 TIP3 14205 34.247 -2.980 -46.359 1.00 0.00 TIP3 H +ATOM 66882 OH2 TIP3 14206 18.817 -17.682 -34.463 1.00 0.00 TIP3 O +ATOM 66883 H1 TIP3 14206 18.247 -16.976 -34.119 1.00 0.00 TIP3 H +ATOM 66884 H2 TIP3 14206 18.888 -18.247 -33.682 1.00 0.00 TIP3 H +ATOM 66885 OH2 TIP3 14207 31.228 -9.443 -44.448 1.00 0.00 TIP3 O +ATOM 66886 H1 TIP3 14207 31.008 -10.357 -44.148 1.00 0.00 TIP3 H +ATOM 66887 H2 TIP3 14207 32.184 -9.520 -44.638 1.00 0.00 TIP3 H +ATOM 66888 OH2 TIP3 14208 18.563 -5.677 -35.723 1.00 0.00 TIP3 O +ATOM 66889 H1 TIP3 14208 19.146 -6.435 -35.887 1.00 0.00 TIP3 H +ATOM 66890 H2 TIP3 14208 19.015 -5.213 -35.001 1.00 0.00 TIP3 H +ATOM 66891 OH2 TIP3 14209 24.538 -7.004 -48.506 1.00 0.00 TIP3 O +ATOM 66892 H1 TIP3 14209 24.716 -7.770 -49.078 1.00 0.00 TIP3 H +ATOM 66893 H2 TIP3 14209 24.139 -7.458 -47.734 1.00 0.00 TIP3 H +ATOM 66894 OH2 TIP3 14210 23.288 -7.527 -45.974 1.00 0.00 TIP3 O +ATOM 66895 H1 TIP3 14210 23.713 -8.023 -45.259 1.00 0.00 TIP3 H +ATOM 66896 H2 TIP3 14210 23.467 -6.602 -45.681 1.00 0.00 TIP3 H +ATOM 66897 OH2 TIP3 14211 19.899 -10.282 -45.560 1.00 0.00 TIP3 O +ATOM 66898 H1 TIP3 14211 19.177 -9.859 -45.049 1.00 0.00 TIP3 H +ATOM 66899 H2 TIP3 14211 20.377 -9.501 -45.894 1.00 0.00 TIP3 H +ATOM 66900 OH2 TIP3 14212 27.804 -17.644 -35.251 1.00 0.00 TIP3 O +ATOM 66901 H1 TIP3 14212 28.527 -17.569 -34.625 1.00 0.00 TIP3 H +ATOM 66902 H2 TIP3 14212 27.387 -18.498 -35.023 1.00 0.00 TIP3 H +ATOM 66903 OH2 TIP3 14213 29.034 -18.314 -44.305 1.00 0.00 TIP3 O +ATOM 66904 H1 TIP3 14213 28.699 -17.661 -44.944 1.00 0.00 TIP3 H +ATOM 66905 H2 TIP3 14213 28.976 -17.722 -43.514 1.00 0.00 TIP3 H +ATOM 66906 OH2 TIP3 14214 26.118 -5.898 -45.402 1.00 0.00 TIP3 O +ATOM 66907 H1 TIP3 14214 25.359 -5.304 -45.251 1.00 0.00 TIP3 H +ATOM 66908 H2 TIP3 14214 26.753 -5.376 -45.921 1.00 0.00 TIP3 H +ATOM 66909 OH2 TIP3 14215 25.313 -14.810 -42.900 1.00 0.00 TIP3 O +ATOM 66910 H1 TIP3 14215 26.204 -15.112 -43.231 1.00 0.00 TIP3 H +ATOM 66911 H2 TIP3 14215 25.190 -15.686 -42.483 1.00 0.00 TIP3 H +ATOM 66912 OH2 TIP3 14216 26.611 -15.636 -34.114 1.00 0.00 TIP3 O +ATOM 66913 H1 TIP3 14216 26.853 -15.062 -33.384 1.00 0.00 TIP3 H +ATOM 66914 H2 TIP3 14216 27.300 -16.325 -34.125 1.00 0.00 TIP3 H +ATOM 66915 OH2 TIP3 14217 26.841 -19.651 -42.000 1.00 0.00 TIP3 O +ATOM 66916 H1 TIP3 14217 26.307 -18.868 -41.741 1.00 0.00 TIP3 H +ATOM 66917 H2 TIP3 14217 27.316 -19.113 -42.683 1.00 0.00 TIP3 H +ATOM 66918 OH2 TIP3 14218 23.545 -4.845 -45.351 1.00 0.00 TIP3 O +ATOM 66919 H1 TIP3 14218 23.661 -4.027 -45.890 1.00 0.00 TIP3 H +ATOM 66920 H2 TIP3 14218 23.280 -4.500 -44.462 1.00 0.00 TIP3 H +ATOM 66921 OH2 TIP3 14219 22.034 -17.785 -45.629 1.00 0.00 TIP3 O +ATOM 66922 H1 TIP3 14219 22.050 -16.899 -45.211 1.00 0.00 TIP3 H +ATOM 66923 H2 TIP3 14219 22.918 -18.064 -45.298 1.00 0.00 TIP3 H +ATOM 66924 OH2 TIP3 14220 32.435 -17.457 -33.307 1.00 0.00 TIP3 O +ATOM 66925 H1 TIP3 14220 31.516 -17.094 -33.403 1.00 0.00 TIP3 H +ATOM 66926 H2 TIP3 14220 32.714 -17.421 -34.237 1.00 0.00 TIP3 H +ATOM 66927 OH2 TIP3 14221 31.034 -13.565 -39.222 1.00 0.00 TIP3 O +ATOM 66928 H1 TIP3 14221 30.266 -14.021 -39.641 1.00 0.00 TIP3 H +ATOM 66929 H2 TIP3 14221 31.537 -14.292 -38.799 1.00 0.00 TIP3 H +ATOM 66930 OH2 TIP3 14222 20.430 -7.666 -46.710 1.00 0.00 TIP3 O +ATOM 66931 H1 TIP3 14222 21.112 -7.074 -46.355 1.00 0.00 TIP3 H +ATOM 66932 H2 TIP3 14222 20.979 -8.154 -47.350 1.00 0.00 TIP3 H +ATOM 66933 OH2 TIP3 14223 18.720 -15.008 -47.531 1.00 0.00 TIP3 O +ATOM 66934 H1 TIP3 14223 18.821 -14.051 -47.337 1.00 0.00 TIP3 H +ATOM 66935 H2 TIP3 14223 17.862 -15.093 -47.948 1.00 0.00 TIP3 H +ATOM 66936 OH2 TIP3 14224 32.142 -4.259 -37.614 1.00 0.00 TIP3 O +ATOM 66937 H1 TIP3 14224 32.012 -3.664 -38.377 1.00 0.00 TIP3 H +ATOM 66938 H2 TIP3 14224 33.114 -4.301 -37.547 1.00 0.00 TIP3 H +ATOM 66939 OH2 TIP3 14225 19.589 -20.186 -38.747 1.00 0.00 TIP3 O +ATOM 66940 H1 TIP3 14225 19.442 -20.186 -39.718 1.00 0.00 TIP3 H +ATOM 66941 H2 TIP3 14225 19.236 -21.074 -38.523 1.00 0.00 TIP3 H +ATOM 66942 OH2 TIP3 14226 18.509 -6.256 -42.621 1.00 0.00 TIP3 O +ATOM 66943 H1 TIP3 14226 17.654 -5.813 -42.722 1.00 0.00 TIP3 H +ATOM 66944 H2 TIP3 14226 18.975 -5.859 -43.371 1.00 0.00 TIP3 H +ATOM 66945 OH2 TIP3 14227 17.759 -3.652 -31.412 1.00 0.00 TIP3 O +ATOM 66946 H1 TIP3 14227 18.382 -3.798 -30.669 1.00 0.00 TIP3 H +ATOM 66947 H2 TIP3 14227 17.359 -4.526 -31.511 1.00 0.00 TIP3 H +ATOM 66948 OH2 TIP3 14228 22.033 -4.567 -30.237 1.00 0.00 TIP3 O +ATOM 66949 H1 TIP3 14228 22.765 -4.901 -29.653 1.00 0.00 TIP3 H +ATOM 66950 H2 TIP3 14228 22.289 -5.036 -31.053 1.00 0.00 TIP3 H +ATOM 66951 OH2 TIP3 14229 26.527 -5.148 -48.467 1.00 0.00 TIP3 O +ATOM 66952 H1 TIP3 14229 25.907 -5.849 -48.174 1.00 0.00 TIP3 H +ATOM 66953 H2 TIP3 14229 27.332 -5.715 -48.450 1.00 0.00 TIP3 H +ATOM 66954 OH2 TIP3 14230 28.998 -6.365 -31.057 1.00 0.00 TIP3 O +ATOM 66955 H1 TIP3 14230 28.613 -7.203 -30.738 1.00 0.00 TIP3 H +ATOM 66956 H2 TIP3 14230 29.729 -6.193 -30.432 1.00 0.00 TIP3 H +ATOM 66957 OH2 TIP3 14231 31.562 -5.178 -48.142 1.00 0.00 TIP3 O +ATOM 66958 H1 TIP3 14231 31.370 -6.054 -47.734 1.00 0.00 TIP3 H +ATOM 66959 H2 TIP3 14231 32.076 -5.428 -48.921 1.00 0.00 TIP3 H +ATOM 66960 OH2 TIP3 14232 17.622 -9.885 -30.406 1.00 0.00 TIP3 O +ATOM 66961 H1 TIP3 14232 17.790 -10.821 -30.662 1.00 0.00 TIP3 H +ATOM 66962 H2 TIP3 14232 16.880 -9.641 -30.967 1.00 0.00 TIP3 H +ATOM 66963 OH2 TIP3 14233 22.027 -9.526 -48.416 1.00 0.00 TIP3 O +ATOM 66964 H1 TIP3 14233 22.150 -10.264 -47.802 1.00 0.00 TIP3 H +ATOM 66965 H2 TIP3 14233 22.820 -9.645 -48.985 1.00 0.00 TIP3 H +ATOM 66966 OH2 TIP3 14234 24.451 -9.881 -31.031 1.00 0.00 TIP3 O +ATOM 66967 H1 TIP3 14234 24.037 -9.495 -31.831 1.00 0.00 TIP3 H +ATOM 66968 H2 TIP3 14234 24.363 -10.853 -31.146 1.00 0.00 TIP3 H +ATOM 66969 OH2 TIP3 14235 27.197 -8.455 -48.726 1.00 0.00 TIP3 O +ATOM 66970 H1 TIP3 14235 27.284 -8.300 -47.767 1.00 0.00 TIP3 H +ATOM 66971 H2 TIP3 14235 27.244 -9.441 -48.757 1.00 0.00 TIP3 H +ATOM 66972 OH2 TIP3 14236 29.901 -9.871 -34.045 1.00 0.00 TIP3 O +ATOM 66973 H1 TIP3 14236 30.743 -9.597 -33.613 1.00 0.00 TIP3 H +ATOM 66974 H2 TIP3 14236 29.323 -9.248 -33.592 1.00 0.00 TIP3 H +ATOM 66975 OH2 TIP3 14237 18.653 -12.601 -30.984 1.00 0.00 TIP3 O +ATOM 66976 H1 TIP3 14237 18.993 -13.496 -31.209 1.00 0.00 TIP3 H +ATOM 66977 H2 TIP3 14237 18.395 -12.683 -30.055 1.00 0.00 TIP3 H +ATOM 66978 OH2 TIP3 14238 23.224 -11.528 -45.919 1.00 0.00 TIP3 O +ATOM 66979 H1 TIP3 14238 22.698 -12.054 -45.299 1.00 0.00 TIP3 H +ATOM 66980 H2 TIP3 14238 23.544 -12.194 -46.567 1.00 0.00 TIP3 H +ATOM 66981 OH2 TIP3 14239 22.488 -13.538 -33.644 1.00 0.00 TIP3 O +ATOM 66982 H1 TIP3 14239 21.711 -13.009 -33.388 1.00 0.00 TIP3 H +ATOM 66983 H2 TIP3 14239 22.656 -13.227 -34.549 1.00 0.00 TIP3 H +ATOM 66984 OH2 TIP3 14240 24.294 -13.296 -47.764 1.00 0.00 TIP3 O +ATOM 66985 H1 TIP3 14240 24.194 -13.316 -48.739 1.00 0.00 TIP3 H +ATOM 66986 H2 TIP3 14240 25.275 -13.283 -47.678 1.00 0.00 TIP3 H +ATOM 66987 OH2 TIP3 14241 27.556 -11.185 -30.370 1.00 0.00 TIP3 O +ATOM 66988 H1 TIP3 14241 28.442 -11.340 -30.730 1.00 0.00 TIP3 H +ATOM 66989 H2 TIP3 14241 27.376 -11.975 -29.821 1.00 0.00 TIP3 H +ATOM 66990 OH2 TIP3 14242 33.550 -11.176 -48.391 1.00 0.00 TIP3 O +ATOM 66991 H1 TIP3 14242 33.331 -11.317 -49.322 1.00 0.00 TIP3 H +ATOM 66992 H2 TIP3 14242 33.774 -10.208 -48.346 1.00 0.00 TIP3 H +ATOM 66993 OH2 TIP3 14243 23.115 -16.210 -32.727 1.00 0.00 TIP3 O +ATOM 66994 H1 TIP3 14243 22.937 -17.018 -33.257 1.00 0.00 TIP3 H +ATOM 66995 H2 TIP3 14243 22.523 -15.555 -33.137 1.00 0.00 TIP3 H +ATOM 66996 OH2 TIP3 14244 23.296 -17.985 -35.023 1.00 0.00 TIP3 O +ATOM 66997 H1 TIP3 14244 23.771 -17.490 -35.738 1.00 0.00 TIP3 H +ATOM 66998 H2 TIP3 14244 22.394 -18.008 -35.416 1.00 0.00 TIP3 H +ATOM 66999 OH2 TIP3 14245 24.867 -12.271 -34.909 1.00 0.00 TIP3 O +ATOM 67000 H1 TIP3 14245 25.577 -12.358 -35.565 1.00 0.00 TIP3 H +ATOM 67001 H2 TIP3 14245 24.429 -11.471 -35.273 1.00 0.00 TIP3 H +ATOM 67002 OH2 TIP3 14246 29.199 -14.714 -29.934 1.00 0.00 TIP3 O +ATOM 67003 H1 TIP3 14246 29.454 -15.654 -29.932 1.00 0.00 TIP3 H +ATOM 67004 H2 TIP3 14246 30.067 -14.277 -29.881 1.00 0.00 TIP3 H +ATOM 67005 OH2 TIP3 14247 30.249 -12.329 -31.667 1.00 0.00 TIP3 O +ATOM 67006 H1 TIP3 14247 30.143 -11.459 -32.121 1.00 0.00 TIP3 H +ATOM 67007 H2 TIP3 14247 31.222 -12.240 -31.680 1.00 0.00 TIP3 H +ATOM 67008 OH2 TIP3 14248 21.499 -15.187 -30.540 1.00 0.00 TIP3 O +ATOM 67009 H1 TIP3 14248 20.607 -15.508 -30.845 1.00 0.00 TIP3 H +ATOM 67010 H2 TIP3 14248 21.995 -15.433 -31.327 1.00 0.00 TIP3 H +ATOM 67011 OH2 TIP3 14249 24.095 -20.523 -34.672 1.00 0.00 TIP3 O +ATOM 67012 H1 TIP3 14249 23.885 -19.567 -34.780 1.00 0.00 TIP3 H +ATOM 67013 H2 TIP3 14249 23.358 -20.906 -35.183 1.00 0.00 TIP3 H +ATOM 67014 OH2 TIP3 14250 25.283 -16.107 -31.034 1.00 0.00 TIP3 O +ATOM 67015 H1 TIP3 14250 25.057 -16.414 -30.127 1.00 0.00 TIP3 H +ATOM 67016 H2 TIP3 14250 24.508 -16.448 -31.522 1.00 0.00 TIP3 H +ATOM 67017 OH2 TIP3 14251 28.114 -16.963 -31.872 1.00 0.00 TIP3 O +ATOM 67018 H1 TIP3 14251 27.155 -16.980 -31.793 1.00 0.00 TIP3 H +ATOM 67019 H2 TIP3 14251 28.383 -17.640 -31.215 1.00 0.00 TIP3 H +ATOM 67020 OH2 TIP3 14252 29.673 -18.424 -30.023 1.00 0.00 TIP3 O +ATOM 67021 H1 TIP3 14252 29.630 -19.403 -29.991 1.00 0.00 TIP3 H +ATOM 67022 H2 TIP3 14252 29.448 -18.131 -29.117 1.00 0.00 TIP3 H +ATOM 67023 OH2 TIP3 14253 19.383 -17.253 -30.734 1.00 0.00 TIP3 O +ATOM 67024 H1 TIP3 14253 19.624 -17.891 -31.420 1.00 0.00 TIP3 H +ATOM 67025 H2 TIP3 14253 19.353 -17.734 -29.893 1.00 0.00 TIP3 H +ATOM 67026 OH2 TIP3 14254 24.292 -21.072 -31.961 1.00 0.00 TIP3 O +ATOM 67027 H1 TIP3 14254 24.918 -21.822 -31.940 1.00 0.00 TIP3 H +ATOM 67028 H2 TIP3 14254 24.188 -20.955 -32.929 1.00 0.00 TIP3 H +ATOM 67029 OH2 TIP3 14255 24.683 -19.508 -29.820 1.00 0.00 TIP3 O +ATOM 67030 H1 TIP3 14255 24.489 -20.004 -30.652 1.00 0.00 TIP3 H +ATOM 67031 H2 TIP3 14255 24.067 -18.755 -29.884 1.00 0.00 TIP3 H +ATOM 67032 OH2 TIP3 14256 24.130 -2.625 -46.696 1.00 0.00 TIP3 O +ATOM 67033 H1 TIP3 14256 25.091 -2.523 -46.576 1.00 0.00 TIP3 H +ATOM 67034 H2 TIP3 14256 23.981 -1.970 -47.390 1.00 0.00 TIP3 H +ATOM 67035 OH2 TIP3 14257 17.724 -8.118 -47.132 1.00 0.00 TIP3 O +ATOM 67036 H1 TIP3 14257 18.688 -7.939 -47.018 1.00 0.00 TIP3 H +ATOM 67037 H2 TIP3 14257 17.739 -8.643 -47.967 1.00 0.00 TIP3 H +ATOM 67038 OH2 TIP3 14258 16.864 -3.145 -42.419 1.00 0.00 TIP3 O +ATOM 67039 H1 TIP3 14258 15.917 -3.027 -42.671 1.00 0.00 TIP3 H +ATOM 67040 H2 TIP3 14258 16.782 -3.373 -41.473 1.00 0.00 TIP3 H +ATOM 67041 OH2 TIP3 14259 17.346 -4.512 -40.291 1.00 0.00 TIP3 O +ATOM 67042 H1 TIP3 14259 16.907 -5.343 -40.083 1.00 0.00 TIP3 H +ATOM 67043 H2 TIP3 14259 17.589 -4.116 -39.440 1.00 0.00 TIP3 H +ATOM 67044 OH2 TIP3 14260 34.831 -3.830 -37.484 1.00 0.00 TIP3 O +ATOM 67045 H1 TIP3 14260 34.896 -3.617 -36.526 1.00 0.00 TIP3 H +ATOM 67046 H2 TIP3 14260 35.688 -3.473 -37.782 1.00 0.00 TIP3 H +ATOM 67047 OH2 TIP3 14261 34.531 -3.666 -34.908 1.00 0.00 TIP3 O +ATOM 67048 H1 TIP3 14261 33.978 -4.420 -35.185 1.00 0.00 TIP3 H +ATOM 67049 H2 TIP3 14261 35.147 -3.948 -34.214 1.00 0.00 TIP3 H +ATOM 67050 OH2 TIP3 14262 33.019 -8.343 -29.529 1.00 0.00 TIP3 O +ATOM 67051 H1 TIP3 14262 32.036 -8.378 -29.504 1.00 0.00 TIP3 H +ATOM 67052 H2 TIP3 14262 33.252 -7.443 -29.220 1.00 0.00 TIP3 H +ATOM 67053 OH2 TIP3 14263 34.129 -10.041 -44.335 1.00 0.00 TIP3 O +ATOM 67054 H1 TIP3 14263 35.015 -9.688 -44.228 1.00 0.00 TIP3 H +ATOM 67055 H2 TIP3 14263 34.117 -10.780 -43.693 1.00 0.00 TIP3 H +ATOM 67056 OH2 TIP3 14264 34.515 -11.952 -42.488 1.00 0.00 TIP3 O +ATOM 67057 H1 TIP3 14264 33.736 -12.454 -42.146 1.00 0.00 TIP3 H +ATOM 67058 H2 TIP3 14264 35.088 -11.878 -41.707 1.00 0.00 TIP3 H +ATOM 67059 OH2 TIP3 14265 34.320 -9.246 -37.406 1.00 0.00 TIP3 O +ATOM 67060 H1 TIP3 14265 35.069 -9.704 -37.832 1.00 0.00 TIP3 H +ATOM 67061 H2 TIP3 14265 34.457 -8.337 -37.730 1.00 0.00 TIP3 H +ATOM 67062 OH2 TIP3 14266 32.684 -6.386 -35.455 1.00 0.00 TIP3 O +ATOM 67063 H1 TIP3 14266 31.955 -6.161 -34.846 1.00 0.00 TIP3 H +ATOM 67064 H2 TIP3 14266 32.182 -6.835 -36.163 1.00 0.00 TIP3 H +ATOM 67065 OH2 TIP3 14267 34.885 -12.135 -46.138 1.00 0.00 TIP3 O +ATOM 67066 H1 TIP3 14267 34.237 -11.819 -46.812 1.00 0.00 TIP3 H +ATOM 67067 H2 TIP3 14267 34.656 -11.471 -45.459 1.00 0.00 TIP3 H +ATOM 67068 OH2 TIP3 14268 33.663 -14.991 -48.070 1.00 0.00 TIP3 O +ATOM 67069 H1 TIP3 14268 33.145 -14.174 -48.117 1.00 0.00 TIP3 H +ATOM 67070 H2 TIP3 14268 32.941 -15.649 -48.050 1.00 0.00 TIP3 H +ATOM 67071 OH2 TIP3 14269 32.402 -13.528 -41.849 1.00 0.00 TIP3 O +ATOM 67072 H1 TIP3 14269 32.098 -14.438 -42.015 1.00 0.00 TIP3 H +ATOM 67073 H2 TIP3 14269 31.924 -13.332 -41.026 1.00 0.00 TIP3 H +ATOM 67074 OH2 TIP3 14270 17.340 -11.352 -37.832 1.00 0.00 TIP3 O +ATOM 67075 H1 TIP3 14270 17.479 -11.477 -38.794 1.00 0.00 TIP3 H +ATOM 67076 H2 TIP3 14270 18.230 -11.617 -37.507 1.00 0.00 TIP3 H +ATOM 67077 OH2 TIP3 14271 33.688 -11.793 -32.722 1.00 0.00 TIP3 O +ATOM 67078 H1 TIP3 14271 33.969 -12.403 -32.018 1.00 0.00 TIP3 H +ATOM 67079 H2 TIP3 14271 33.765 -10.917 -32.292 1.00 0.00 TIP3 H +ATOM 67080 OH2 TIP3 14272 34.791 -13.761 -31.402 1.00 0.00 TIP3 O +ATOM 67081 H1 TIP3 14272 33.907 -14.047 -31.714 1.00 0.00 TIP3 H +ATOM 67082 H2 TIP3 14272 35.336 -14.522 -31.664 1.00 0.00 TIP3 H +ATOM 67083 OH2 TIP3 14273 32.510 -17.470 -48.492 1.00 0.00 TIP3 O +ATOM 67084 H1 TIP3 14273 33.010 -17.897 -47.777 1.00 0.00 TIP3 H +ATOM 67085 H2 TIP3 14273 31.602 -17.773 -48.325 1.00 0.00 TIP3 H +ATOM 67086 OH2 TIP3 14274 31.981 -15.933 -43.333 1.00 0.00 TIP3 O +ATOM 67087 H1 TIP3 14274 32.279 -16.864 -43.358 1.00 0.00 TIP3 H +ATOM 67088 H2 TIP3 14274 32.677 -15.479 -43.829 1.00 0.00 TIP3 H +ATOM 67089 OH2 TIP3 14275 32.681 -15.383 -37.993 1.00 0.00 TIP3 O +ATOM 67090 H1 TIP3 14275 33.638 -15.146 -38.010 1.00 0.00 TIP3 H +ATOM 67091 H2 TIP3 14275 32.462 -15.189 -37.068 1.00 0.00 TIP3 H +ATOM 67092 OH2 TIP3 14276 32.746 -14.659 -35.180 1.00 0.00 TIP3 O +ATOM 67093 H1 TIP3 14276 31.827 -14.398 -34.948 1.00 0.00 TIP3 H +ATOM 67094 H2 TIP3 14276 33.148 -13.786 -35.415 1.00 0.00 TIP3 H +ATOM 67095 OH2 TIP3 14277 16.911 -16.124 -31.575 1.00 0.00 TIP3 O +ATOM 67096 H1 TIP3 14277 17.894 -16.239 -31.567 1.00 0.00 TIP3 H +ATOM 67097 H2 TIP3 14277 16.548 -17.015 -31.453 1.00 0.00 TIP3 H +ATOM 67098 OH2 TIP3 14278 35.001 -20.571 -29.887 1.00 0.00 TIP3 O +ATOM 67099 H1 TIP3 14278 35.355 -21.260 -30.478 1.00 0.00 TIP3 H +ATOM 67100 H2 TIP3 14278 35.059 -19.777 -30.451 1.00 0.00 TIP3 H +ATOM 67101 OH2 TIP3 14279 32.751 -18.676 -43.454 1.00 0.00 TIP3 O +ATOM 67102 H1 TIP3 14279 32.890 -19.013 -42.543 1.00 0.00 TIP3 H +ATOM 67103 H2 TIP3 14279 32.044 -19.243 -43.814 1.00 0.00 TIP3 H +ATOM 67104 OH2 TIP3 14280 18.176 -17.785 -38.869 1.00 0.00 TIP3 O +ATOM 67105 H1 TIP3 14280 18.605 -18.631 -38.608 1.00 0.00 TIP3 H +ATOM 67106 H2 TIP3 14280 18.761 -17.132 -38.452 1.00 0.00 TIP3 H +ATOM 67107 OH2 TIP3 14281 16.420 -14.811 -37.869 1.00 0.00 TIP3 O +ATOM 67108 H1 TIP3 14281 17.031 -15.110 -38.563 1.00 0.00 TIP3 H +ATOM 67109 H2 TIP3 14281 16.944 -14.065 -37.531 1.00 0.00 TIP3 H +ATOM 67110 OH2 TIP3 14282 34.495 -18.537 -31.584 1.00 0.00 TIP3 O +ATOM 67111 H1 TIP3 14282 33.592 -18.159 -31.491 1.00 0.00 TIP3 H +ATOM 67112 H2 TIP3 14282 34.285 -19.176 -32.284 1.00 0.00 TIP3 H +ATOM 67113 OH2 TIP3 14283 34.505 -18.581 -46.875 1.00 0.00 TIP3 O +ATOM 67114 H1 TIP3 14283 34.895 -19.323 -47.383 1.00 0.00 TIP3 H +ATOM 67115 H2 TIP3 14283 35.262 -18.012 -46.698 1.00 0.00 TIP3 H +ATOM 67116 OH2 TIP3 14284 16.916 -18.917 -43.869 1.00 0.00 TIP3 O +ATOM 67117 H1 TIP3 14284 15.955 -18.832 -43.966 1.00 0.00 TIP3 H +ATOM 67118 H2 TIP3 14284 17.327 -18.355 -44.550 1.00 0.00 TIP3 H +ATOM 67119 OH2 TIP3 14285 31.578 -3.652 -41.791 1.00 0.00 TIP3 O +ATOM 67120 H1 TIP3 14285 32.242 -3.897 -42.469 1.00 0.00 TIP3 H +ATOM 67121 H2 TIP3 14285 32.061 -3.092 -41.172 1.00 0.00 TIP3 H +ATOM 67122 OH2 TIP3 14286 16.761 -19.909 -35.468 1.00 0.00 TIP3 O +ATOM 67123 H1 TIP3 14286 16.121 -20.115 -34.757 1.00 0.00 TIP3 H +ATOM 67124 H2 TIP3 14286 16.268 -19.249 -35.995 1.00 0.00 TIP3 H +ATOM 67125 OH2 TIP3 14287 19.014 -6.792 -31.315 1.00 0.00 TIP3 O +ATOM 67126 H1 TIP3 14287 18.200 -6.401 -31.650 1.00 0.00 TIP3 H +ATOM 67127 H2 TIP3 14287 18.838 -6.789 -30.369 1.00 0.00 TIP3 H +ATOM 67128 OH2 TIP3 14288 21.845 -5.640 -35.000 1.00 0.00 TIP3 O +ATOM 67129 H1 TIP3 14288 21.643 -4.750 -35.319 1.00 0.00 TIP3 H +ATOM 67130 H2 TIP3 14288 22.792 -5.647 -35.283 1.00 0.00 TIP3 H +ATOM 67131 OH2 TIP3 14289 26.216 -4.259 -32.158 1.00 0.00 TIP3 O +ATOM 67132 H1 TIP3 14289 26.318 -4.606 -31.241 1.00 0.00 TIP3 H +ATOM 67133 H2 TIP3 14289 27.136 -3.960 -32.329 1.00 0.00 TIP3 H +ATOM 67134 OH2 TIP3 14290 28.498 -2.996 -32.736 1.00 0.00 TIP3 O +ATOM 67135 H1 TIP3 14290 29.241 -3.537 -33.028 1.00 0.00 TIP3 H +ATOM 67136 H2 TIP3 14290 28.877 -2.540 -31.949 1.00 0.00 TIP3 H +ATOM 67137 OH2 TIP3 14291 33.595 -20.382 -33.697 1.00 0.00 TIP3 O +ATOM 67138 H1 TIP3 14291 32.715 -20.117 -34.046 1.00 0.00 TIP3 H +ATOM 67139 H2 TIP3 14291 33.660 -21.268 -34.127 1.00 0.00 TIP3 H +ATOM 67140 OH2 TIP3 14292 19.204 -2.518 -35.066 1.00 0.00 TIP3 O +ATOM 67141 H1 TIP3 14292 18.522 -1.918 -35.411 1.00 0.00 TIP3 H +ATOM 67142 H2 TIP3 14292 19.049 -2.528 -34.108 1.00 0.00 TIP3 H +ATOM 67143 OH2 TIP3 14293 21.777 -2.849 -35.936 1.00 0.00 TIP3 O +ATOM 67144 H1 TIP3 14293 20.883 -2.684 -35.556 1.00 0.00 TIP3 H +ATOM 67145 H2 TIP3 14293 21.749 -2.302 -36.743 1.00 0.00 TIP3 H +ATOM 67146 OH2 TIP3 14294 26.489 -2.995 -36.751 1.00 0.00 TIP3 O +ATOM 67147 H1 TIP3 14294 26.050 -2.446 -37.423 1.00 0.00 TIP3 H +ATOM 67148 H2 TIP3 14294 26.632 -2.344 -36.031 1.00 0.00 TIP3 H +ATOM 67149 OH2 TIP3 14295 28.753 -4.218 -35.691 1.00 0.00 TIP3 O +ATOM 67150 H1 TIP3 14295 27.938 -3.927 -36.142 1.00 0.00 TIP3 H +ATOM 67151 H2 TIP3 14295 29.260 -3.398 -35.806 1.00 0.00 TIP3 H +ATOM 67152 OH2 TIP3 14296 31.406 -2.723 -35.499 1.00 0.00 TIP3 O +ATOM 67153 H1 TIP3 14296 31.334 -1.746 -35.663 1.00 0.00 TIP3 H +ATOM 67154 H2 TIP3 14296 31.513 -3.034 -36.414 1.00 0.00 TIP3 H +ATOM 67155 OH2 TIP3 14297 18.829 -3.810 -38.084 1.00 0.00 TIP3 O +ATOM 67156 H1 TIP3 14297 18.728 -4.273 -37.235 1.00 0.00 TIP3 H +ATOM 67157 H2 TIP3 14297 19.643 -4.174 -38.495 1.00 0.00 TIP3 H +ATOM 67158 OH2 TIP3 14298 20.845 -5.109 -39.408 1.00 0.00 TIP3 O +ATOM 67159 H1 TIP3 14298 20.742 -6.046 -39.180 1.00 0.00 TIP3 H +ATOM 67160 H2 TIP3 14298 21.713 -4.915 -38.976 1.00 0.00 TIP3 H +ATOM 67161 OH2 TIP3 14299 23.180 -4.541 -38.152 1.00 0.00 TIP3 O +ATOM 67162 H1 TIP3 14299 23.631 -5.181 -38.768 1.00 0.00 TIP3 H +ATOM 67163 H2 TIP3 14299 23.547 -4.772 -37.292 1.00 0.00 TIP3 H +ATOM 67164 OH2 TIP3 14300 26.983 -19.072 -39.258 1.00 0.00 TIP3 O +ATOM 67165 H1 TIP3 14300 26.212 -19.642 -39.115 1.00 0.00 TIP3 H +ATOM 67166 H2 TIP3 14300 27.386 -19.460 -40.051 1.00 0.00 TIP3 H +ATOM 67167 OH2 TIP3 14301 32.078 -20.924 -39.360 1.00 0.00 TIP3 O +ATOM 67168 H1 TIP3 14301 32.668 -20.327 -39.883 1.00 0.00 TIP3 H +ATOM 67169 H2 TIP3 14301 31.181 -20.589 -39.598 1.00 0.00 TIP3 H +ATOM 67170 OH2 TIP3 14302 33.760 -19.654 -41.079 1.00 0.00 TIP3 O +ATOM 67171 H1 TIP3 14302 34.429 -20.240 -41.488 1.00 0.00 TIP3 H +ATOM 67172 H2 TIP3 14302 34.279 -18.824 -40.946 1.00 0.00 TIP3 H +ATOM 67173 OH2 TIP3 14303 19.235 -20.210 -41.524 1.00 0.00 TIP3 O +ATOM 67174 H1 TIP3 14303 18.488 -20.501 -42.080 1.00 0.00 TIP3 H +ATOM 67175 H2 TIP3 14303 19.728 -21.067 -41.572 1.00 0.00 TIP3 H +ATOM 67176 OH2 TIP3 14304 18.037 -20.596 -45.879 1.00 0.00 TIP3 O +ATOM 67177 H1 TIP3 14304 18.526 -19.944 -46.405 1.00 0.00 TIP3 H +ATOM 67178 H2 TIP3 14304 17.518 -20.034 -45.282 1.00 0.00 TIP3 H +ATOM 67179 OH2 TIP3 14305 23.774 -20.463 -41.779 1.00 0.00 TIP3 O +ATOM 67180 H1 TIP3 14305 24.650 -20.039 -41.853 1.00 0.00 TIP3 H +ATOM 67181 H2 TIP3 14305 23.745 -20.647 -40.841 1.00 0.00 TIP3 H +ATOM 67182 OH2 TIP3 14306 29.577 -20.468 -40.198 1.00 0.00 TIP3 O +ATOM 67183 H1 TIP3 14306 29.365 -20.232 -41.115 1.00 0.00 TIP3 H +ATOM 67184 H2 TIP3 14306 29.068 -21.299 -40.064 1.00 0.00 TIP3 H +ATOM 67185 OH2 TIP3 14307 30.752 -20.429 -44.516 1.00 0.00 TIP3 O +ATOM 67186 H1 TIP3 14307 30.031 -19.751 -44.558 1.00 0.00 TIP3 H +ATOM 67187 H2 TIP3 14307 30.279 -21.216 -44.171 1.00 0.00 TIP3 H +ATOM 67188 OH2 TIP3 14308 18.012 -4.639 -44.802 1.00 0.00 TIP3 O +ATOM 67189 H1 TIP3 14308 17.259 -4.637 -45.425 1.00 0.00 TIP3 H +ATOM 67190 H2 TIP3 14308 17.926 -3.700 -44.568 1.00 0.00 TIP3 H +ATOM 67191 OH2 TIP3 14309 19.805 -18.656 -47.267 1.00 0.00 TIP3 O +ATOM 67192 H1 TIP3 14309 20.298 -19.215 -47.897 1.00 0.00 TIP3 H +ATOM 67193 H2 TIP3 14309 20.490 -18.279 -46.690 1.00 0.00 TIP3 H +ATOM 67194 OH2 TIP3 14310 24.558 -18.620 -45.088 1.00 0.00 TIP3 O +ATOM 67195 H1 TIP3 14310 25.160 -18.959 -44.394 1.00 0.00 TIP3 H +ATOM 67196 H2 TIP3 14310 24.819 -17.705 -44.808 1.00 0.00 TIP3 H +ATOM 67197 OH2 TIP3 14311 26.816 -3.230 -46.513 1.00 0.00 TIP3 O +ATOM 67198 H1 TIP3 14311 27.768 -3.150 -46.678 1.00 0.00 TIP3 H +ATOM 67199 H2 TIP3 14311 26.612 -3.867 -47.227 1.00 0.00 TIP3 H +ATOM 67200 OH2 TIP3 14312 33.444 -3.887 -43.749 1.00 0.00 TIP3 O +ATOM 67201 H1 TIP3 14312 33.291 -4.684 -44.316 1.00 0.00 TIP3 H +ATOM 67202 H2 TIP3 14312 33.431 -3.147 -44.376 1.00 0.00 TIP3 H +ATOM 67203 OH2 TIP3 14313 19.141 -19.823 -32.090 1.00 0.00 TIP3 O +ATOM 67204 H1 TIP3 14313 18.739 -20.646 -31.744 1.00 0.00 TIP3 H +ATOM 67205 H2 TIP3 14313 20.035 -19.840 -31.673 1.00 0.00 TIP3 H +ATOM 67206 OH2 TIP3 14314 21.196 -20.357 -30.497 1.00 0.00 TIP3 O +ATOM 67207 H1 TIP3 14314 22.062 -20.778 -30.644 1.00 0.00 TIP3 H +ATOM 67208 H2 TIP3 14314 20.796 -21.124 -29.993 1.00 0.00 TIP3 H +ATOM 67209 OH2 TIP3 14315 19.742 -3.668 -47.840 1.00 0.00 TIP3 O +ATOM 67210 H1 TIP3 14315 19.491 -3.402 -46.944 1.00 0.00 TIP3 H +ATOM 67211 H2 TIP3 14315 20.531 -4.224 -47.693 1.00 0.00 TIP3 H +ATOM 67212 OH2 TIP3 14316 29.573 -21.134 -30.292 1.00 0.00 TIP3 O +ATOM 67213 H1 TIP3 14316 29.658 -21.620 -29.443 1.00 0.00 TIP3 H +ATOM 67214 H2 TIP3 14316 30.487 -21.170 -30.639 1.00 0.00 TIP3 H +ATOM 67215 OH2 TIP3 14317 32.694 -5.076 -31.665 1.00 0.00 TIP3 O +ATOM 67216 H1 TIP3 14317 31.817 -5.229 -32.090 1.00 0.00 TIP3 H +ATOM 67217 H2 TIP3 14317 32.584 -4.126 -31.423 1.00 0.00 TIP3 H +ATOM 67218 OH2 TIP3 14318 38.423 -12.231 -36.652 1.00 0.00 TIP3 O +ATOM 67219 H1 TIP3 14318 38.502 -12.965 -35.999 1.00 0.00 TIP3 H +ATOM 67220 H2 TIP3 14318 39.234 -11.738 -36.461 1.00 0.00 TIP3 H +ATOM 67221 OH2 TIP3 14319 39.033 -8.170 -37.942 1.00 0.00 TIP3 O +ATOM 67222 H1 TIP3 14319 38.945 -8.973 -38.500 1.00 0.00 TIP3 H +ATOM 67223 H2 TIP3 14319 39.971 -7.959 -38.052 1.00 0.00 TIP3 H +ATOM 67224 OH2 TIP3 14320 35.981 -14.302 -42.753 1.00 0.00 TIP3 O +ATOM 67225 H1 TIP3 14320 35.549 -13.426 -42.767 1.00 0.00 TIP3 H +ATOM 67226 H2 TIP3 14320 35.337 -14.828 -43.229 1.00 0.00 TIP3 H +ATOM 67227 OH2 TIP3 14321 36.743 -12.058 -40.508 1.00 0.00 TIP3 O +ATOM 67228 H1 TIP3 14321 37.025 -12.885 -40.064 1.00 0.00 TIP3 H +ATOM 67229 H2 TIP3 14321 37.446 -11.944 -41.171 1.00 0.00 TIP3 H +ATOM 67230 OH2 TIP3 14322 37.361 -14.532 -39.489 1.00 0.00 TIP3 O +ATOM 67231 H1 TIP3 14322 38.022 -15.072 -39.019 1.00 0.00 TIP3 H +ATOM 67232 H2 TIP3 14322 37.492 -14.876 -40.384 1.00 0.00 TIP3 H +ATOM 67233 OH2 TIP3 14323 39.575 -17.980 -36.197 1.00 0.00 TIP3 O +ATOM 67234 H1 TIP3 14323 39.346 -17.494 -37.017 1.00 0.00 TIP3 H +ATOM 67235 H2 TIP3 14323 38.955 -17.608 -35.557 1.00 0.00 TIP3 H +ATOM 67236 OH2 TIP3 14324 39.051 -16.555 -38.294 1.00 0.00 TIP3 O +ATOM 67237 H1 TIP3 14324 39.504 -15.822 -37.797 1.00 0.00 TIP3 H +ATOM 67238 H2 TIP3 14324 39.702 -16.747 -38.997 1.00 0.00 TIP3 H +ATOM 67239 OH2 TIP3 14325 36.649 -8.941 -44.381 1.00 0.00 TIP3 O +ATOM 67240 H1 TIP3 14325 36.189 -8.626 -45.185 1.00 0.00 TIP3 H +ATOM 67241 H2 TIP3 14325 36.470 -8.246 -43.718 1.00 0.00 TIP3 H +ATOM 67242 OH2 TIP3 14326 38.873 -11.810 -33.873 1.00 0.00 TIP3 O +ATOM 67243 H1 TIP3 14326 39.050 -11.147 -33.186 1.00 0.00 TIP3 H +ATOM 67244 H2 TIP3 14326 37.927 -11.668 -34.055 1.00 0.00 TIP3 H +ATOM 67245 OH2 TIP3 14327 39.862 -11.905 -43.709 1.00 0.00 TIP3 O +ATOM 67246 H1 TIP3 14327 39.602 -11.191 -44.317 1.00 0.00 TIP3 H +ATOM 67247 H2 TIP3 14327 39.245 -12.602 -43.943 1.00 0.00 TIP3 H +ATOM 67248 OH2 TIP3 14328 35.959 -9.632 -34.823 1.00 0.00 TIP3 O +ATOM 67249 H1 TIP3 14328 35.530 -9.762 -35.685 1.00 0.00 TIP3 H +ATOM 67250 H2 TIP3 14328 36.088 -10.575 -34.590 1.00 0.00 TIP3 H +ATOM 67251 OH2 TIP3 14329 35.780 -6.869 -37.985 1.00 0.00 TIP3 O +ATOM 67252 H1 TIP3 14329 36.728 -7.059 -38.074 1.00 0.00 TIP3 H +ATOM 67253 H2 TIP3 14329 35.759 -6.027 -37.532 1.00 0.00 TIP3 H +ATOM 67254 OH2 TIP3 14330 38.923 -4.427 -41.835 1.00 0.00 TIP3 O +ATOM 67255 H1 TIP3 14330 39.029 -4.522 -40.871 1.00 0.00 TIP3 H +ATOM 67256 H2 TIP3 14330 37.964 -4.470 -41.921 1.00 0.00 TIP3 H +ATOM 67257 OH2 TIP3 14331 38.215 -8.219 -33.811 1.00 0.00 TIP3 O +ATOM 67258 H1 TIP3 14331 38.524 -8.716 -33.027 1.00 0.00 TIP3 H +ATOM 67259 H2 TIP3 14331 37.499 -8.780 -34.155 1.00 0.00 TIP3 H +ATOM 67260 OH2 TIP3 14332 38.552 -14.585 -35.009 1.00 0.00 TIP3 O +ATOM 67261 H1 TIP3 14332 38.736 -14.173 -34.154 1.00 0.00 TIP3 H +ATOM 67262 H2 TIP3 14332 38.361 -15.508 -34.782 1.00 0.00 TIP3 H +ATOM 67263 OH2 TIP3 14333 35.364 -17.534 -41.021 1.00 0.00 TIP3 O +ATOM 67264 H1 TIP3 14333 36.006 -17.603 -40.277 1.00 0.00 TIP3 H +ATOM 67265 H2 TIP3 14333 35.830 -17.893 -41.795 1.00 0.00 TIP3 H +ATOM 67266 OH2 TIP3 14334 36.614 -16.854 -45.780 1.00 0.00 TIP3 O +ATOM 67267 H1 TIP3 14334 37.259 -16.224 -46.132 1.00 0.00 TIP3 H +ATOM 67268 H2 TIP3 14334 35.962 -16.234 -45.362 1.00 0.00 TIP3 H +ATOM 67269 OH2 TIP3 14335 38.365 -15.564 -42.062 1.00 0.00 TIP3 O +ATOM 67270 H1 TIP3 14335 37.449 -15.501 -42.369 1.00 0.00 TIP3 H +ATOM 67271 H2 TIP3 14335 38.623 -16.490 -42.196 1.00 0.00 TIP3 H +ATOM 67272 OH2 TIP3 14336 38.859 -9.760 -31.683 1.00 0.00 TIP3 O +ATOM 67273 H1 TIP3 14336 39.501 -9.560 -31.009 1.00 0.00 TIP3 H +ATOM 67274 H2 TIP3 14336 38.048 -9.729 -31.129 1.00 0.00 TIP3 H +ATOM 67275 OH2 TIP3 14337 -40.723 -18.503 -42.434 1.00 0.00 TIP3 O +ATOM 67276 H1 TIP3 14337 -40.805 -19.469 -42.346 1.00 0.00 TIP3 H +ATOM 67277 H2 TIP3 14337 -39.819 -18.451 -42.789 1.00 0.00 TIP3 H +ATOM 67278 OH2 TIP3 14338 39.075 -10.524 -39.225 1.00 0.00 TIP3 O +ATOM 67279 H1 TIP3 14338 39.858 -10.601 -39.783 1.00 0.00 TIP3 H +ATOM 67280 H2 TIP3 14338 39.163 -11.270 -38.589 1.00 0.00 TIP3 H +ATOM 67281 OH2 TIP3 14339 36.261 -12.176 -33.814 1.00 0.00 TIP3 O +ATOM 67282 H1 TIP3 14339 36.337 -12.555 -32.924 1.00 0.00 TIP3 H +ATOM 67283 H2 TIP3 14339 35.481 -12.637 -34.176 1.00 0.00 TIP3 H +ATOM 67284 OH2 TIP3 14340 37.429 -12.234 -47.028 1.00 0.00 TIP3 O +ATOM 67285 H1 TIP3 14340 37.919 -11.504 -46.611 1.00 0.00 TIP3 H +ATOM 67286 H2 TIP3 14340 36.486 -11.973 -46.859 1.00 0.00 TIP3 H +ATOM 67287 OH2 TIP3 14341 38.134 -17.116 -34.203 1.00 0.00 TIP3 O +ATOM 67288 H1 TIP3 14341 37.219 -16.815 -34.312 1.00 0.00 TIP3 H +ATOM 67289 H2 TIP3 14341 38.183 -17.955 -33.726 1.00 0.00 TIP3 H +ATOM 67290 OH2 TIP3 14342 37.433 -5.574 -35.762 1.00 0.00 TIP3 O +ATOM 67291 H1 TIP3 14342 37.701 -6.510 -35.778 1.00 0.00 TIP3 H +ATOM 67292 H2 TIP3 14342 37.884 -5.266 -34.965 1.00 0.00 TIP3 H +ATOM 67293 OH2 TIP3 14343 38.801 -10.285 -45.557 1.00 0.00 TIP3 O +ATOM 67294 H1 TIP3 14343 38.040 -9.935 -45.053 1.00 0.00 TIP3 H +ATOM 67295 H2 TIP3 14343 39.251 -9.482 -45.838 1.00 0.00 TIP3 H +ATOM 67296 OH2 TIP3 14344 39.345 -7.682 -46.582 1.00 0.00 TIP3 O +ATOM 67297 H1 TIP3 14344 40.062 -7.041 -46.456 1.00 0.00 TIP3 H +ATOM 67298 H2 TIP3 14344 39.772 -8.114 -47.349 1.00 0.00 TIP3 H +ATOM 67299 OH2 TIP3 14345 37.932 -14.825 -47.369 1.00 0.00 TIP3 O +ATOM 67300 H1 TIP3 14345 38.046 -13.848 -47.306 1.00 0.00 TIP3 H +ATOM 67301 H2 TIP3 14345 36.987 -14.820 -47.292 1.00 0.00 TIP3 H +ATOM 67302 OH2 TIP3 14346 38.372 -20.120 -38.762 1.00 0.00 TIP3 O +ATOM 67303 H1 TIP3 14346 38.269 -20.108 -39.737 1.00 0.00 TIP3 H +ATOM 67304 H2 TIP3 14346 38.088 -21.025 -38.537 1.00 0.00 TIP3 H +ATOM 67305 OH2 TIP3 14347 37.172 -6.317 -42.604 1.00 0.00 TIP3 O +ATOM 67306 H1 TIP3 14347 36.408 -5.721 -42.651 1.00 0.00 TIP3 H +ATOM 67307 H2 TIP3 14347 37.886 -5.767 -42.970 1.00 0.00 TIP3 H +ATOM 67308 OH2 TIP3 14348 36.643 -3.763 -31.549 1.00 0.00 TIP3 O +ATOM 67309 H1 TIP3 14348 37.153 -3.758 -30.711 1.00 0.00 TIP3 H +ATOM 67310 H2 TIP3 14348 36.203 -4.611 -31.455 1.00 0.00 TIP3 H +ATOM 67311 OH2 TIP3 14349 36.520 -9.866 -30.376 1.00 0.00 TIP3 O +ATOM 67312 H1 TIP3 14349 36.646 -10.777 -30.697 1.00 0.00 TIP3 H +ATOM 67313 H2 TIP3 14349 35.810 -9.562 -30.971 1.00 0.00 TIP3 H +ATOM 67314 OH2 TIP3 14350 37.464 -12.587 -30.986 1.00 0.00 TIP3 O +ATOM 67315 H1 TIP3 14350 37.836 -13.464 -31.130 1.00 0.00 TIP3 H +ATOM 67316 H2 TIP3 14350 37.248 -12.631 -30.041 1.00 0.00 TIP3 H +ATOM 67317 OH2 TIP3 14351 38.158 -17.167 -30.908 1.00 0.00 TIP3 O +ATOM 67318 H1 TIP3 14351 38.591 -17.876 -31.411 1.00 0.00 TIP3 H +ATOM 67319 H2 TIP3 14351 38.264 -17.493 -29.987 1.00 0.00 TIP3 H +ATOM 67320 OH2 TIP3 14352 36.937 -7.762 -47.212 1.00 0.00 TIP3 O +ATOM 67321 H1 TIP3 14352 37.869 -8.018 -47.185 1.00 0.00 TIP3 H +ATOM 67322 H2 TIP3 14352 36.571 -8.450 -47.815 1.00 0.00 TIP3 H +ATOM 67323 OH2 TIP3 14353 35.348 -2.775 -42.372 1.00 0.00 TIP3 O +ATOM 67324 H1 TIP3 14353 34.525 -3.206 -42.682 1.00 0.00 TIP3 H +ATOM 67325 H2 TIP3 14353 35.596 -3.273 -41.577 1.00 0.00 TIP3 H +ATOM 67326 OH2 TIP3 14354 36.182 -4.521 -40.390 1.00 0.00 TIP3 O +ATOM 67327 H1 TIP3 14354 35.802 -5.375 -40.131 1.00 0.00 TIP3 H +ATOM 67328 H2 TIP3 14354 36.466 -4.184 -39.521 1.00 0.00 TIP3 H +ATOM 67329 OH2 TIP3 14355 36.211 -11.349 -37.862 1.00 0.00 TIP3 O +ATOM 67330 H1 TIP3 14355 36.400 -11.518 -38.812 1.00 0.00 TIP3 H +ATOM 67331 H2 TIP3 14355 37.077 -11.598 -37.460 1.00 0.00 TIP3 H +ATOM 67332 OH2 TIP3 14356 35.816 -16.240 -31.869 1.00 0.00 TIP3 O +ATOM 67333 H1 TIP3 14356 36.708 -16.297 -31.459 1.00 0.00 TIP3 H +ATOM 67334 H2 TIP3 14356 35.321 -16.911 -31.369 1.00 0.00 TIP3 H +ATOM 67335 OH2 TIP3 14357 36.878 -17.815 -38.789 1.00 0.00 TIP3 O +ATOM 67336 H1 TIP3 14357 37.403 -18.635 -38.667 1.00 0.00 TIP3 H +ATOM 67337 H2 TIP3 14357 37.589 -17.181 -38.563 1.00 0.00 TIP3 H +ATOM 67338 OH2 TIP3 14358 35.332 -14.836 -37.783 1.00 0.00 TIP3 O +ATOM 67339 H1 TIP3 14358 35.898 -15.077 -38.547 1.00 0.00 TIP3 H +ATOM 67340 H2 TIP3 14358 35.766 -14.007 -37.526 1.00 0.00 TIP3 H +ATOM 67341 OH2 TIP3 14359 35.690 -18.539 -43.792 1.00 0.00 TIP3 O +ATOM 67342 H1 TIP3 14359 34.732 -18.397 -43.909 1.00 0.00 TIP3 H +ATOM 67343 H2 TIP3 14359 36.105 -18.029 -44.495 1.00 0.00 TIP3 H +ATOM 67344 OH2 TIP3 14360 35.559 -19.956 -35.508 1.00 0.00 TIP3 O +ATOM 67345 H1 TIP3 14360 34.820 -20.242 -34.937 1.00 0.00 TIP3 H +ATOM 67346 H2 TIP3 14360 35.118 -19.332 -36.129 1.00 0.00 TIP3 H +ATOM 67347 OH2 TIP3 14361 37.987 -6.821 -31.210 1.00 0.00 TIP3 O +ATOM 67348 H1 TIP3 14361 37.191 -6.586 -31.731 1.00 0.00 TIP3 H +ATOM 67349 H2 TIP3 14361 37.602 -6.831 -30.333 1.00 0.00 TIP3 H +ATOM 67350 OH2 TIP3 14362 38.098 -2.511 -35.076 1.00 0.00 TIP3 O +ATOM 67351 H1 TIP3 14362 37.412 -1.930 -35.450 1.00 0.00 TIP3 H +ATOM 67352 H2 TIP3 14362 37.863 -2.645 -34.154 1.00 0.00 TIP3 H +ATOM 67353 OH2 TIP3 14363 37.469 -3.773 -37.964 1.00 0.00 TIP3 O +ATOM 67354 H1 TIP3 14363 37.561 -4.268 -37.129 1.00 0.00 TIP3 H +ATOM 67355 H2 TIP3 14363 38.277 -4.118 -38.409 1.00 0.00 TIP3 H +ATOM 67356 OH2 TIP3 14364 39.287 -5.201 -39.189 1.00 0.00 TIP3 O +ATOM 67357 H1 TIP3 14364 39.347 -6.161 -39.062 1.00 0.00 TIP3 H +ATOM 67358 H2 TIP3 14364 40.164 -4.960 -38.840 1.00 0.00 TIP3 H +ATOM 67359 OH2 TIP3 14365 37.931 -20.454 -41.389 1.00 0.00 TIP3 O +ATOM 67360 H1 TIP3 14365 37.254 -20.573 -42.080 1.00 0.00 TIP3 H +ATOM 67361 H2 TIP3 14365 38.574 -21.150 -41.514 1.00 0.00 TIP3 H +ATOM 67362 OH2 TIP3 14366 36.925 -20.599 -45.853 1.00 0.00 TIP3 O +ATOM 67363 H1 TIP3 14366 37.427 -19.917 -46.330 1.00 0.00 TIP3 H +ATOM 67364 H2 TIP3 14366 36.318 -20.060 -45.315 1.00 0.00 TIP3 H +ATOM 67365 OH2 TIP3 14367 36.835 -4.535 -44.752 1.00 0.00 TIP3 O +ATOM 67366 H1 TIP3 14367 36.120 -4.581 -45.427 1.00 0.00 TIP3 H +ATOM 67367 H2 TIP3 14367 36.820 -3.566 -44.627 1.00 0.00 TIP3 H +ATOM 67368 OH2 TIP3 14368 38.774 -18.645 -47.227 1.00 0.00 TIP3 O +ATOM 67369 H1 TIP3 14368 39.297 -19.242 -47.780 1.00 0.00 TIP3 H +ATOM 67370 H2 TIP3 14368 39.471 -18.284 -46.656 1.00 0.00 TIP3 H +ATOM 67371 OH2 TIP3 14369 38.076 -19.784 -32.051 1.00 0.00 TIP3 O +ATOM 67372 H1 TIP3 14369 37.714 -20.609 -31.664 1.00 0.00 TIP3 H +ATOM 67373 H2 TIP3 14369 39.016 -19.898 -31.800 1.00 0.00 TIP3 H +ATOM 67374 OH2 TIP3 14370 38.481 -3.745 -47.831 1.00 0.00 TIP3 O +ATOM 67375 H1 TIP3 14370 38.343 -3.302 -46.981 1.00 0.00 TIP3 H +ATOM 67376 H2 TIP3 14370 39.382 -4.087 -47.798 1.00 0.00 TIP3 H +ATOM 67377 OH2 TIP3 14371 -28.137 7.699 -41.769 1.00 0.00 TIP3 O +ATOM 67378 H1 TIP3 14371 -28.259 8.667 -41.652 1.00 0.00 TIP3 H +ATOM 67379 H2 TIP3 14371 -28.939 7.435 -42.254 1.00 0.00 TIP3 H +ATOM 67380 OH2 TIP3 14372 -29.269 6.842 -38.226 1.00 0.00 TIP3 O +ATOM 67381 H1 TIP3 14372 -29.453 6.293 -37.447 1.00 0.00 TIP3 H +ATOM 67382 H2 TIP3 14372 -29.799 6.392 -38.907 1.00 0.00 TIP3 H +ATOM 67383 OH2 TIP3 14373 -36.946 6.610 -36.610 1.00 0.00 TIP3 O +ATOM 67384 H1 TIP3 14373 -36.874 5.895 -35.950 1.00 0.00 TIP3 H +ATOM 67385 H2 TIP3 14373 -36.160 7.140 -36.414 1.00 0.00 TIP3 H +ATOM 67386 OH2 TIP3 14374 -25.710 9.798 -39.897 1.00 0.00 TIP3 O +ATOM 67387 H1 TIP3 14374 -26.082 9.102 -39.352 1.00 0.00 TIP3 H +ATOM 67388 H2 TIP3 14374 -25.647 10.549 -39.272 1.00 0.00 TIP3 H +ATOM 67389 OH2 TIP3 14375 -36.106 10.989 -38.130 1.00 0.00 TIP3 O +ATOM 67390 H1 TIP3 14375 -36.374 10.130 -38.520 1.00 0.00 TIP3 H +ATOM 67391 H2 TIP3 14375 -35.147 10.831 -38.111 1.00 0.00 TIP3 H +ATOM 67392 OH2 TIP3 14376 -39.523 4.394 -42.668 1.00 0.00 TIP3 O +ATOM 67393 H1 TIP3 14376 -39.634 5.365 -42.755 1.00 0.00 TIP3 H +ATOM 67394 H2 TIP3 14376 -40.166 4.002 -43.243 1.00 0.00 TIP3 H +ATOM 67395 OH2 TIP3 14377 -38.757 6.846 -40.320 1.00 0.00 TIP3 O +ATOM 67396 H1 TIP3 14377 -38.438 5.949 -40.094 1.00 0.00 TIP3 H +ATOM 67397 H2 TIP3 14377 -38.201 6.937 -41.134 1.00 0.00 TIP3 H +ATOM 67398 OH2 TIP3 14378 -28.660 15.015 -39.657 1.00 0.00 TIP3 O +ATOM 67399 H1 TIP3 14378 -27.945 14.420 -40.015 1.00 0.00 TIP3 H +ATOM 67400 H2 TIP3 14378 -28.702 14.629 -38.777 1.00 0.00 TIP3 H +ATOM 67401 OH2 TIP3 14379 -30.929 9.420 -37.783 1.00 0.00 TIP3 O +ATOM 67402 H1 TIP3 14379 -30.684 8.663 -38.336 1.00 0.00 TIP3 H +ATOM 67403 H2 TIP3 14379 -30.137 9.459 -37.220 1.00 0.00 TIP3 H +ATOM 67404 OH2 TIP3 14380 -22.387 0.997 -37.044 1.00 0.00 TIP3 O +ATOM 67405 H1 TIP3 14380 -22.203 1.561 -36.261 1.00 0.00 TIP3 H +ATOM 67406 H2 TIP3 14380 -21.764 1.368 -37.674 1.00 0.00 TIP3 H +ATOM 67407 OH2 TIP3 14381 -27.720 3.745 -37.401 1.00 0.00 TIP3 O +ATOM 67408 H1 TIP3 14381 -27.608 2.778 -37.387 1.00 0.00 TIP3 H +ATOM 67409 H2 TIP3 14381 -27.906 3.888 -38.347 1.00 0.00 TIP3 H +ATOM 67410 OH2 TIP3 14382 -34.711 1.819 -40.221 1.00 0.00 TIP3 O +ATOM 67411 H1 TIP3 14382 -34.589 2.671 -40.700 1.00 0.00 TIP3 H +ATOM 67412 H2 TIP3 14382 -35.109 1.291 -40.943 1.00 0.00 TIP3 H +ATOM 67413 OH2 TIP3 14383 -26.905 1.866 -41.873 1.00 0.00 TIP3 O +ATOM 67414 H1 TIP3 14383 -26.322 1.618 -41.121 1.00 0.00 TIP3 H +ATOM 67415 H2 TIP3 14383 -26.388 2.562 -42.297 1.00 0.00 TIP3 H +ATOM 67416 OH2 TIP3 14384 -37.973 4.303 -39.488 1.00 0.00 TIP3 O +ATOM 67417 H1 TIP3 14384 -37.373 3.689 -39.047 1.00 0.00 TIP3 H +ATOM 67418 H2 TIP3 14384 -37.871 3.996 -40.409 1.00 0.00 TIP3 H +ATOM 67419 OH2 TIP3 14385 -32.911 5.836 -40.094 1.00 0.00 TIP3 O +ATOM 67420 H1 TIP3 14385 -32.250 5.242 -39.692 1.00 0.00 TIP3 H +ATOM 67421 H2 TIP3 14385 -33.429 5.188 -40.602 1.00 0.00 TIP3 H +ATOM 67422 OH2 TIP3 14386 -21.922 2.342 -34.733 1.00 0.00 TIP3 O +ATOM 67423 H1 TIP3 14386 -22.500 3.127 -34.880 1.00 0.00 TIP3 H +ATOM 67424 H2 TIP3 14386 -21.916 2.323 -33.766 1.00 0.00 TIP3 H +ATOM 67425 OH2 TIP3 14387 -35.740 0.782 -36.185 1.00 0.00 TIP3 O +ATOM 67426 H1 TIP3 14387 -36.021 1.380 -36.910 1.00 0.00 TIP3 H +ATOM 67427 H2 TIP3 14387 -36.417 0.976 -35.497 1.00 0.00 TIP3 H +ATOM 67428 OH2 TIP3 14388 -28.491 10.247 -42.655 1.00 0.00 TIP3 O +ATOM 67429 H1 TIP3 14388 -28.879 10.035 -43.511 1.00 0.00 TIP3 H +ATOM 67430 H2 TIP3 14388 -28.801 11.161 -42.500 1.00 0.00 TIP3 H +ATOM 67431 OH2 TIP3 14389 -33.284 8.427 -35.850 1.00 0.00 TIP3 O +ATOM 67432 H1 TIP3 14389 -33.980 9.089 -35.688 1.00 0.00 TIP3 H +ATOM 67433 H2 TIP3 14389 -32.569 8.957 -36.235 1.00 0.00 TIP3 H +ATOM 67434 OH2 TIP3 14390 -25.118 1.428 -39.804 1.00 0.00 TIP3 O +ATOM 67435 H1 TIP3 14390 -25.294 0.537 -39.419 1.00 0.00 TIP3 H +ATOM 67436 H2 TIP3 14390 -24.466 1.745 -39.161 1.00 0.00 TIP3 H +ATOM 67437 OH2 TIP3 14391 -36.218 2.532 -38.129 1.00 0.00 TIP3 O +ATOM 67438 H1 TIP3 14391 -35.637 3.256 -37.784 1.00 0.00 TIP3 H +ATOM 67439 H2 TIP3 14391 -35.668 2.232 -38.897 1.00 0.00 TIP3 H +ATOM 67440 OH2 TIP3 14392 -34.804 10.469 -35.093 1.00 0.00 TIP3 O +ATOM 67441 H1 TIP3 14392 -34.878 11.379 -35.433 1.00 0.00 TIP3 H +ATOM 67442 H2 TIP3 14392 -35.689 10.345 -34.674 1.00 0.00 TIP3 H +ATOM 67443 OH2 TIP3 14393 -38.692 10.046 -44.383 1.00 0.00 TIP3 O +ATOM 67444 H1 TIP3 14393 -39.015 10.430 -45.200 1.00 0.00 TIP3 H +ATOM 67445 H2 TIP3 14393 -38.599 10.803 -43.767 1.00 0.00 TIP3 H +ATOM 67446 OH2 TIP3 14394 -25.158 11.699 -37.599 1.00 0.00 TIP3 O +ATOM 67447 H1 TIP3 14394 -26.111 11.823 -37.398 1.00 0.00 TIP3 H +ATOM 67448 H2 TIP3 14394 -24.889 12.611 -37.828 1.00 0.00 TIP3 H +ATOM 67449 OH2 TIP3 14395 -24.800 0.091 -36.044 1.00 0.00 TIP3 O +ATOM 67450 H1 TIP3 14395 -25.540 0.636 -36.338 1.00 0.00 TIP3 H +ATOM 67451 H2 TIP3 14395 -24.114 0.322 -36.711 1.00 0.00 TIP3 H +ATOM 67452 OH2 TIP3 14396 -31.891 -1.897 -38.707 1.00 0.00 TIP3 O +ATOM 67453 H1 TIP3 14396 -32.008 -2.858 -38.789 1.00 0.00 TIP3 H +ATOM 67454 H2 TIP3 14396 -32.766 -1.602 -38.374 1.00 0.00 TIP3 H +ATOM 67455 OH2 TIP3 14397 -26.934 13.519 -40.926 1.00 0.00 TIP3 O +ATOM 67456 H1 TIP3 14397 -26.457 12.806 -41.396 1.00 0.00 TIP3 H +ATOM 67457 H2 TIP3 14397 -26.392 14.231 -41.327 1.00 0.00 TIP3 H +ATOM 67458 OH2 TIP3 14398 -25.430 11.112 -42.424 1.00 0.00 TIP3 O +ATOM 67459 H1 TIP3 14398 -25.985 10.621 -43.019 1.00 0.00 TIP3 H +ATOM 67460 H2 TIP3 14398 -25.673 10.771 -41.550 1.00 0.00 TIP3 H +ATOM 67461 OH2 TIP3 14399 -23.874 9.935 -34.016 1.00 0.00 TIP3 O +ATOM 67462 H1 TIP3 14399 -23.892 9.317 -34.765 1.00 0.00 TIP3 H +ATOM 67463 H2 TIP3 14399 -23.860 10.817 -34.418 1.00 0.00 TIP3 H +ATOM 67464 OH2 TIP3 14400 -29.439 6.972 -44.154 1.00 0.00 TIP3 O +ATOM 67465 H1 TIP3 14400 -30.240 7.390 -44.533 1.00 0.00 TIP3 H +ATOM 67466 H2 TIP3 14400 -28.871 6.817 -44.915 1.00 0.00 TIP3 H +ATOM 67467 OH2 TIP3 14401 -29.355 5.528 -47.188 1.00 0.00 TIP3 O +ATOM 67468 H1 TIP3 14401 -28.689 5.375 -46.505 1.00 0.00 TIP3 H +ATOM 67469 H2 TIP3 14401 -29.211 4.737 -47.728 1.00 0.00 TIP3 H +ATOM 67470 OH2 TIP3 14402 -22.125 6.329 -35.933 1.00 0.00 TIP3 O +ATOM 67471 H1 TIP3 14402 -22.795 7.049 -35.910 1.00 0.00 TIP3 H +ATOM 67472 H2 TIP3 14402 -21.621 6.585 -36.728 1.00 0.00 TIP3 H +ATOM 67473 OH2 TIP3 14403 -26.088 7.076 -43.308 1.00 0.00 TIP3 O +ATOM 67474 H1 TIP3 14403 -26.803 7.323 -42.662 1.00 0.00 TIP3 H +ATOM 67475 H2 TIP3 14403 -25.573 6.461 -42.748 1.00 0.00 TIP3 H +ATOM 67476 OH2 TIP3 14404 -26.152 5.279 -34.124 1.00 0.00 TIP3 O +ATOM 67477 H1 TIP3 14404 -26.162 6.123 -33.639 1.00 0.00 TIP3 H +ATOM 67478 H2 TIP3 14404 -26.799 5.518 -34.827 1.00 0.00 TIP3 H +ATOM 67479 OH2 TIP3 14405 -34.428 7.785 -41.391 1.00 0.00 TIP3 O +ATOM 67480 H1 TIP3 14405 -34.910 7.327 -42.120 1.00 0.00 TIP3 H +ATOM 67481 H2 TIP3 14405 -33.897 7.052 -41.005 1.00 0.00 TIP3 H +ATOM 67482 OH2 TIP3 14406 -33.126 11.139 -38.705 1.00 0.00 TIP3 O +ATOM 67483 H1 TIP3 14406 -33.179 10.538 -39.458 1.00 0.00 TIP3 H +ATOM 67484 H2 TIP3 14406 -32.373 10.745 -38.208 1.00 0.00 TIP3 H +ATOM 67485 OH2 TIP3 14407 -34.405 6.863 -37.882 1.00 0.00 TIP3 O +ATOM 67486 H1 TIP3 14407 -33.697 6.573 -38.492 1.00 0.00 TIP3 H +ATOM 67487 H2 TIP3 14407 -33.840 7.091 -37.112 1.00 0.00 TIP3 H +ATOM 67488 OH2 TIP3 14408 -27.752 12.122 -36.996 1.00 0.00 TIP3 O +ATOM 67489 H1 TIP3 14408 -27.972 12.737 -36.277 1.00 0.00 TIP3 H +ATOM 67490 H2 TIP3 14408 -27.971 11.265 -36.559 1.00 0.00 TIP3 H +ATOM 67491 OH2 TIP3 14409 -33.193 10.932 -32.979 1.00 0.00 TIP3 O +ATOM 67492 H1 TIP3 14409 -33.645 11.651 -32.490 1.00 0.00 TIP3 H +ATOM 67493 H2 TIP3 14409 -33.843 10.730 -33.693 1.00 0.00 TIP3 H +ATOM 67494 OH2 TIP3 14410 -27.179 6.325 -45.642 1.00 0.00 TIP3 O +ATOM 67495 H1 TIP3 14410 -26.594 6.375 -44.841 1.00 0.00 TIP3 H +ATOM 67496 H2 TIP3 14410 -26.626 6.651 -46.399 1.00 0.00 TIP3 H +ATOM 67497 OH2 TIP3 14411 -36.212 7.109 -33.865 1.00 0.00 TIP3 O +ATOM 67498 H1 TIP3 14411 -36.176 7.791 -33.175 1.00 0.00 TIP3 H +ATOM 67499 H2 TIP3 14411 -37.184 7.076 -34.021 1.00 0.00 TIP3 H +ATOM 67500 OH2 TIP3 14412 -29.632 12.942 -41.901 1.00 0.00 TIP3 O +ATOM 67501 H1 TIP3 14412 -28.854 13.273 -41.414 1.00 0.00 TIP3 H +ATOM 67502 H2 TIP3 14412 -29.765 13.605 -42.601 1.00 0.00 TIP3 H +ATOM 67503 OH2 TIP3 14413 -34.947 12.924 -32.243 1.00 0.00 TIP3 O +ATOM 67504 H1 TIP3 14413 -35.026 12.886 -33.213 1.00 0.00 TIP3 H +ATOM 67505 H2 TIP3 14413 -35.873 12.789 -31.964 1.00 0.00 TIP3 H +ATOM 67506 OH2 TIP3 14414 -23.461 -1.934 -45.682 1.00 0.00 TIP3 O +ATOM 67507 H1 TIP3 14414 -24.421 -1.912 -45.452 1.00 0.00 TIP3 H +ATOM 67508 H2 TIP3 14414 -23.326 -1.118 -46.189 1.00 0.00 TIP3 H +ATOM 67509 OH2 TIP3 14415 -35.183 6.893 -44.250 1.00 0.00 TIP3 O +ATOM 67510 H1 TIP3 14415 -35.771 7.657 -44.344 1.00 0.00 TIP3 H +ATOM 67511 H2 TIP3 14415 -35.832 6.280 -43.835 1.00 0.00 TIP3 H +ATOM 67512 OH2 TIP3 14416 -22.348 12.397 -47.455 1.00 0.00 TIP3 O +ATOM 67513 H1 TIP3 14416 -22.192 13.298 -47.127 1.00 0.00 TIP3 H +ATOM 67514 H2 TIP3 14416 -21.463 12.027 -47.293 1.00 0.00 TIP3 H +ATOM 67515 OH2 TIP3 14417 -39.249 9.251 -34.845 1.00 0.00 TIP3 O +ATOM 67516 H1 TIP3 14417 -39.814 9.270 -35.633 1.00 0.00 TIP3 H +ATOM 67517 H2 TIP3 14417 -39.333 8.306 -34.643 1.00 0.00 TIP3 H +ATOM 67518 OH2 TIP3 14418 -39.065 12.229 -38.206 1.00 0.00 TIP3 O +ATOM 67519 H1 TIP3 14418 -38.260 11.834 -37.862 1.00 0.00 TIP3 H +ATOM 67520 H2 TIP3 14418 -39.410 12.704 -37.431 1.00 0.00 TIP3 H +ATOM 67521 OH2 TIP3 14419 -21.398 12.646 -32.324 1.00 0.00 TIP3 O +ATOM 67522 H1 TIP3 14419 -21.567 11.693 -32.393 1.00 0.00 TIP3 H +ATOM 67523 H2 TIP3 14419 -22.298 12.905 -32.000 1.00 0.00 TIP3 H +ATOM 67524 OH2 TIP3 14420 -30.504 12.218 -33.535 1.00 0.00 TIP3 O +ATOM 67525 H1 TIP3 14420 -30.383 13.020 -32.973 1.00 0.00 TIP3 H +ATOM 67526 H2 TIP3 14420 -31.349 11.833 -33.237 1.00 0.00 TIP3 H +ATOM 67527 OH2 TIP3 14421 -30.240 15.960 -43.653 1.00 0.00 TIP3 O +ATOM 67528 H1 TIP3 14421 -30.110 15.827 -44.627 1.00 0.00 TIP3 H +ATOM 67529 H2 TIP3 14421 -29.933 16.882 -43.623 1.00 0.00 TIP3 H +ATOM 67530 OH2 TIP3 14422 -36.341 14.789 -41.934 1.00 0.00 TIP3 O +ATOM 67531 H1 TIP3 14422 -36.286 14.438 -41.018 1.00 0.00 TIP3 H +ATOM 67532 H2 TIP3 14422 -37.259 14.519 -42.111 1.00 0.00 TIP3 H +ATOM 67533 OH2 TIP3 14423 -26.874 15.156 -46.747 1.00 0.00 TIP3 O +ATOM 67534 H1 TIP3 14423 -26.471 14.377 -47.181 1.00 0.00 TIP3 H +ATOM 67535 H2 TIP3 14423 -26.957 14.900 -45.807 1.00 0.00 TIP3 H +ATOM 67536 OH2 TIP3 14424 -27.789 15.301 -44.222 1.00 0.00 TIP3 O +ATOM 67537 H1 TIP3 14424 -28.615 15.205 -43.750 1.00 0.00 TIP3 H +ATOM 67538 H2 TIP3 14424 -27.212 14.582 -43.858 1.00 0.00 TIP3 H +ATOM 67539 OH2 TIP3 14425 -24.278 4.104 -31.901 1.00 0.00 TIP3 O +ATOM 67540 H1 TIP3 14425 -24.768 4.552 -32.613 1.00 0.00 TIP3 H +ATOM 67541 H2 TIP3 14425 -24.312 3.180 -32.188 1.00 0.00 TIP3 H +ATOM 67542 OH2 TIP3 14426 -37.133 10.595 -33.868 1.00 0.00 TIP3 O +ATOM 67543 H1 TIP3 14426 -36.980 10.152 -33.016 1.00 0.00 TIP3 H +ATOM 67544 H2 TIP3 14426 -37.998 10.190 -34.125 1.00 0.00 TIP3 H +ATOM 67545 OH2 TIP3 14427 -34.419 -0.943 -37.989 1.00 0.00 TIP3 O +ATOM 67546 H1 TIP3 14427 -35.327 -1.116 -38.328 1.00 0.00 TIP3 H +ATOM 67547 H2 TIP3 14427 -34.607 -0.158 -37.448 1.00 0.00 TIP3 H +ATOM 67548 OH2 TIP3 14428 -29.788 -1.382 -34.632 1.00 0.00 TIP3 O +ATOM 67549 H1 TIP3 14428 -29.406 -1.732 -33.797 1.00 0.00 TIP3 H +ATOM 67550 H2 TIP3 14428 -30.761 -1.436 -34.442 1.00 0.00 TIP3 H +ATOM 67551 OH2 TIP3 14429 -26.537 2.542 -33.744 1.00 0.00 TIP3 O +ATOM 67552 H1 TIP3 14429 -27.077 2.298 -32.950 1.00 0.00 TIP3 H +ATOM 67553 H2 TIP3 14429 -26.702 3.491 -33.899 1.00 0.00 TIP3 H +ATOM 67554 OH2 TIP3 14430 -25.759 7.401 -47.649 1.00 0.00 TIP3 O +ATOM 67555 H1 TIP3 14430 -25.850 7.181 -48.610 1.00 0.00 TIP3 H +ATOM 67556 H2 TIP3 14430 -24.876 7.808 -47.733 1.00 0.00 TIP3 H +ATOM 67557 OH2 TIP3 14431 -30.136 1.251 -47.249 1.00 0.00 TIP3 O +ATOM 67558 H1 TIP3 14431 -30.501 1.180 -46.353 1.00 0.00 TIP3 H +ATOM 67559 H2 TIP3 14431 -30.464 0.396 -47.597 1.00 0.00 TIP3 H +ATOM 67560 OH2 TIP3 14432 -34.468 3.869 -36.752 1.00 0.00 TIP3 O +ATOM 67561 H1 TIP3 14432 -35.052 4.004 -35.984 1.00 0.00 TIP3 H +ATOM 67562 H2 TIP3 14432 -34.283 4.785 -37.040 1.00 0.00 TIP3 H +ATOM 67563 OH2 TIP3 14433 -34.270 3.912 -41.805 1.00 0.00 TIP3 O +ATOM 67564 H1 TIP3 14433 -35.243 4.039 -41.925 1.00 0.00 TIP3 H +ATOM 67565 H2 TIP3 14433 -34.010 3.772 -42.732 1.00 0.00 TIP3 H +ATOM 67566 OH2 TIP3 14434 -28.838 4.627 -43.039 1.00 0.00 TIP3 O +ATOM 67567 H1 TIP3 14434 -29.250 5.426 -43.428 1.00 0.00 TIP3 H +ATOM 67568 H2 TIP3 14434 -28.178 4.382 -43.712 1.00 0.00 TIP3 H +ATOM 67569 OH2 TIP3 14435 -29.795 4.822 -31.595 1.00 0.00 TIP3 O +ATOM 67570 H1 TIP3 14435 -30.319 4.014 -31.371 1.00 0.00 TIP3 H +ATOM 67571 H2 TIP3 14435 -28.963 4.668 -31.119 1.00 0.00 TIP3 H +ATOM 67572 OH2 TIP3 14436 -27.777 4.099 -40.210 1.00 0.00 TIP3 O +ATOM 67573 H1 TIP3 14436 -28.124 4.669 -40.921 1.00 0.00 TIP3 H +ATOM 67574 H2 TIP3 14436 -27.763 3.234 -40.651 1.00 0.00 TIP3 H +ATOM 67575 OH2 TIP3 14437 -36.686 4.164 -35.023 1.00 0.00 TIP3 O +ATOM 67576 H1 TIP3 14437 -36.646 4.616 -34.167 1.00 0.00 TIP3 H +ATOM 67577 H2 TIP3 14437 -37.204 3.374 -34.817 1.00 0.00 TIP3 H +ATOM 67578 OH2 TIP3 14438 -33.399 1.541 -48.194 1.00 0.00 TIP3 O +ATOM 67579 H1 TIP3 14438 -33.860 1.233 -47.391 1.00 0.00 TIP3 H +ATOM 67580 H2 TIP3 14438 -34.048 2.114 -48.633 1.00 0.00 TIP3 H +ATOM 67581 OH2 TIP3 14439 -39.756 1.888 -40.611 1.00 0.00 TIP3 O +ATOM 67582 H1 TIP3 14439 -39.177 1.314 -40.075 1.00 0.00 TIP3 H +ATOM 67583 H2 TIP3 14439 -39.961 1.303 -41.366 1.00 0.00 TIP3 H +ATOM 67584 OH2 TIP3 14440 -38.789 2.219 -45.634 1.00 0.00 TIP3 O +ATOM 67585 H1 TIP3 14440 -38.260 2.779 -46.238 1.00 0.00 TIP3 H +ATOM 67586 H2 TIP3 14440 -39.506 2.797 -45.374 1.00 0.00 TIP3 H +ATOM 67587 OH2 TIP3 14441 -28.543 5.654 -35.654 1.00 0.00 TIP3 O +ATOM 67588 H1 TIP3 14441 -28.273 4.954 -36.283 1.00 0.00 TIP3 H +ATOM 67589 H2 TIP3 14441 -29.156 5.189 -35.056 1.00 0.00 TIP3 H +ATOM 67590 OH2 TIP3 14442 -31.836 1.637 -40.819 1.00 0.00 TIP3 O +ATOM 67591 H1 TIP3 14442 -32.774 1.652 -40.535 1.00 0.00 TIP3 H +ATOM 67592 H2 TIP3 14442 -31.369 1.475 -39.987 1.00 0.00 TIP3 H +ATOM 67593 OH2 TIP3 14443 -37.196 2.739 -41.757 1.00 0.00 TIP3 O +ATOM 67594 H1 TIP3 14443 -37.746 3.404 -42.232 1.00 0.00 TIP3 H +ATOM 67595 H2 TIP3 14443 -36.746 2.260 -42.472 1.00 0.00 TIP3 H +ATOM 67596 OH2 TIP3 14444 -33.382 3.252 -44.364 1.00 0.00 TIP3 O +ATOM 67597 H1 TIP3 14444 -32.442 3.400 -44.174 1.00 0.00 TIP3 H +ATOM 67598 H2 TIP3 14444 -33.653 3.967 -44.977 1.00 0.00 TIP3 H +ATOM 67599 OH2 TIP3 14445 -27.418 0.932 -37.611 1.00 0.00 TIP3 O +ATOM 67600 H1 TIP3 14445 -28.077 0.904 -36.884 1.00 0.00 TIP3 H +ATOM 67601 H2 TIP3 14445 -27.910 0.592 -38.370 1.00 0.00 TIP3 H +ATOM 67602 OH2 TIP3 14446 -34.617 4.335 -46.744 1.00 0.00 TIP3 O +ATOM 67603 H1 TIP3 14446 -35.166 4.079 -47.502 1.00 0.00 TIP3 H +ATOM 67604 H2 TIP3 14446 -33.852 4.687 -47.226 1.00 0.00 TIP3 H +ATOM 67605 OH2 TIP3 14447 -24.246 16.593 -31.242 1.00 0.00 TIP3 O +ATOM 67606 H1 TIP3 14447 -23.963 16.916 -32.113 1.00 0.00 TIP3 H +ATOM 67607 H2 TIP3 14447 -23.490 16.879 -30.706 1.00 0.00 TIP3 H +ATOM 67608 OH2 TIP3 14448 -36.551 8.993 -31.657 1.00 0.00 TIP3 O +ATOM 67609 H1 TIP3 14448 -35.805 9.231 -31.078 1.00 0.00 TIP3 H +ATOM 67610 H2 TIP3 14448 -37.307 9.046 -31.048 1.00 0.00 TIP3 H +ATOM 67611 OH2 TIP3 14449 -30.579 4.337 -39.070 1.00 0.00 TIP3 O +ATOM 67612 H1 TIP3 14449 -29.880 3.802 -39.426 1.00 0.00 TIP3 H +ATOM 67613 H2 TIP3 14449 -30.736 3.991 -38.171 1.00 0.00 TIP3 H +ATOM 67614 OH2 TIP3 14450 -35.522 0.509 -42.496 1.00 0.00 TIP3 O +ATOM 67615 H1 TIP3 14450 -35.860 -0.404 -42.465 1.00 0.00 TIP3 H +ATOM 67616 H2 TIP3 14450 -34.737 0.431 -43.045 1.00 0.00 TIP3 H +ATOM 67617 OH2 TIP3 14451 -31.962 2.602 -36.426 1.00 0.00 TIP3 O +ATOM 67618 H1 TIP3 14451 -32.649 3.297 -36.522 1.00 0.00 TIP3 H +ATOM 67619 H2 TIP3 14451 -31.337 3.116 -35.884 1.00 0.00 TIP3 H +ATOM 67620 OH2 TIP3 14452 -31.264 8.914 -44.792 1.00 0.00 TIP3 O +ATOM 67621 H1 TIP3 14452 -32.083 8.509 -45.188 1.00 0.00 TIP3 H +ATOM 67622 H2 TIP3 14452 -31.586 9.122 -43.892 1.00 0.00 TIP3 H +ATOM 67623 OH2 TIP3 14453 -24.076 8.113 -36.061 1.00 0.00 TIP3 O +ATOM 67624 H1 TIP3 14453 -23.570 8.687 -36.665 1.00 0.00 TIP3 H +ATOM 67625 H2 TIP3 14453 -24.977 8.198 -36.430 1.00 0.00 TIP3 H +ATOM 67626 OH2 TIP3 14454 -27.523 1.760 -46.611 1.00 0.00 TIP3 O +ATOM 67627 H1 TIP3 14454 -28.474 1.909 -46.779 1.00 0.00 TIP3 H +ATOM 67628 H2 TIP3 14454 -27.188 2.619 -46.286 1.00 0.00 TIP3 H +ATOM 67629 OH2 TIP3 14455 -29.775 9.310 -33.554 1.00 0.00 TIP3 O +ATOM 67630 H1 TIP3 14455 -30.189 8.779 -32.863 1.00 0.00 TIP3 H +ATOM 67631 H2 TIP3 14455 -30.145 10.182 -33.423 1.00 0.00 TIP3 H +ATOM 67632 OH2 TIP3 14456 -26.792 3.757 -45.027 1.00 0.00 TIP3 O +ATOM 67633 H1 TIP3 14456 -25.927 3.569 -44.611 1.00 0.00 TIP3 H +ATOM 67634 H2 TIP3 14456 -26.632 4.524 -45.594 1.00 0.00 TIP3 H +ATOM 67635 OH2 TIP3 14457 -36.285 8.417 -39.080 1.00 0.00 TIP3 O +ATOM 67636 H1 TIP3 14457 -35.573 8.314 -39.737 1.00 0.00 TIP3 H +ATOM 67637 H2 TIP3 14457 -36.119 7.587 -38.581 1.00 0.00 TIP3 H +ATOM 67638 OH2 TIP3 14458 -29.316 10.422 -45.770 1.00 0.00 TIP3 O +ATOM 67639 H1 TIP3 14458 -29.591 11.315 -45.465 1.00 0.00 TIP3 H +ATOM 67640 H2 TIP3 14458 -30.104 9.877 -45.536 1.00 0.00 TIP3 H +ATOM 67641 OH2 TIP3 14459 -38.827 6.490 -33.886 1.00 0.00 TIP3 O +ATOM 67642 H1 TIP3 14459 -38.916 6.310 -32.933 1.00 0.00 TIP3 H +ATOM 67643 H2 TIP3 14459 -39.735 6.289 -34.187 1.00 0.00 TIP3 H +ATOM 67644 OH2 TIP3 14460 -32.249 6.267 -31.552 1.00 0.00 TIP3 O +ATOM 67645 H1 TIP3 14460 -32.540 6.006 -32.443 1.00 0.00 TIP3 H +ATOM 67646 H2 TIP3 14460 -31.311 5.989 -31.617 1.00 0.00 TIP3 H +ATOM 67647 OH2 TIP3 14461 -27.594 11.762 -33.714 1.00 0.00 TIP3 O +ATOM 67648 H1 TIP3 14461 -28.550 11.833 -33.784 1.00 0.00 TIP3 H +ATOM 67649 H2 TIP3 14461 -27.471 11.877 -32.748 1.00 0.00 TIP3 H +ATOM 67650 OH2 TIP3 14462 -21.916 3.834 -45.191 1.00 0.00 TIP3 O +ATOM 67651 H1 TIP3 14462 -22.447 3.591 -45.991 1.00 0.00 TIP3 H +ATOM 67652 H2 TIP3 14462 -21.805 4.787 -45.440 1.00 0.00 TIP3 H +ATOM 67653 OH2 TIP3 14463 -21.841 9.702 -32.416 1.00 0.00 TIP3 O +ATOM 67654 H1 TIP3 14463 -22.766 9.903 -32.731 1.00 0.00 TIP3 H +ATOM 67655 H2 TIP3 14463 -21.368 9.641 -33.273 1.00 0.00 TIP3 H +ATOM 67656 OH2 TIP3 14464 -23.126 12.286 -44.849 1.00 0.00 TIP3 O +ATOM 67657 H1 TIP3 14464 -23.963 11.974 -44.465 1.00 0.00 TIP3 H +ATOM 67658 H2 TIP3 14464 -23.313 12.383 -45.792 1.00 0.00 TIP3 H +ATOM 67659 OH2 TIP3 14465 -26.360 7.483 -37.738 1.00 0.00 TIP3 O +ATOM 67660 H1 TIP3 14465 -27.300 7.272 -37.870 1.00 0.00 TIP3 H +ATOM 67661 H2 TIP3 14465 -25.921 6.733 -38.184 1.00 0.00 TIP3 H +ATOM 67662 OH2 TIP3 14466 -33.843 11.821 -41.564 1.00 0.00 TIP3 O +ATOM 67663 H1 TIP3 14466 -33.436 12.635 -41.891 1.00 0.00 TIP3 H +ATOM 67664 H2 TIP3 14466 -34.737 11.959 -41.919 1.00 0.00 TIP3 H +ATOM 67665 OH2 TIP3 14467 -38.099 6.666 -47.123 1.00 0.00 TIP3 O +ATOM 67666 H1 TIP3 14467 -37.452 7.257 -46.673 1.00 0.00 TIP3 H +ATOM 67667 H2 TIP3 14467 -38.909 6.958 -46.702 1.00 0.00 TIP3 H +ATOM 67668 OH2 TIP3 14468 -32.364 9.512 -42.158 1.00 0.00 TIP3 O +ATOM 67669 H1 TIP3 14468 -32.791 10.380 -42.042 1.00 0.00 TIP3 H +ATOM 67670 H2 TIP3 14468 -33.043 8.935 -41.734 1.00 0.00 TIP3 H +ATOM 67671 OH2 TIP3 14469 -31.962 13.665 -35.719 1.00 0.00 TIP3 O +ATOM 67672 H1 TIP3 14469 -31.467 14.461 -35.954 1.00 0.00 TIP3 H +ATOM 67673 H2 TIP3 14469 -31.386 13.296 -35.020 1.00 0.00 TIP3 H +ATOM 67674 OH2 TIP3 14470 -33.661 14.461 -42.317 1.00 0.00 TIP3 O +ATOM 67675 H1 TIP3 14470 -34.644 14.474 -42.486 1.00 0.00 TIP3 H +ATOM 67676 H2 TIP3 14470 -33.523 15.430 -42.369 1.00 0.00 TIP3 H +ATOM 67677 OH2 TIP3 14471 -28.478 9.653 -36.104 1.00 0.00 TIP3 O +ATOM 67678 H1 TIP3 14471 -28.771 9.462 -35.183 1.00 0.00 TIP3 H +ATOM 67679 H2 TIP3 14471 -27.830 8.943 -36.243 1.00 0.00 TIP3 H +ATOM 67680 OH2 TIP3 14472 -26.087 10.653 -47.086 1.00 0.00 TIP3 O +ATOM 67681 H1 TIP3 14472 -25.750 10.435 -46.197 1.00 0.00 TIP3 H +ATOM 67682 H2 TIP3 14472 -27.050 10.694 -46.992 1.00 0.00 TIP3 H +ATOM 67683 OH2 TIP3 14473 -25.619 14.257 -33.590 1.00 0.00 TIP3 O +ATOM 67684 H1 TIP3 14473 -26.315 13.730 -34.031 1.00 0.00 TIP3 H +ATOM 67685 H2 TIP3 14473 -25.453 14.921 -34.291 1.00 0.00 TIP3 H +ATOM 67686 OH2 TIP3 14474 -21.630 15.084 -46.722 1.00 0.00 TIP3 O +ATOM 67687 H1 TIP3 14474 -21.019 15.798 -46.969 1.00 0.00 TIP3 H +ATOM 67688 H2 TIP3 14474 -22.385 15.647 -46.421 1.00 0.00 TIP3 H +ATOM 67689 OH2 TIP3 14475 -37.546 1.502 -34.216 1.00 0.00 TIP3 O +ATOM 67690 H1 TIP3 14475 -38.444 1.861 -34.151 1.00 0.00 TIP3 H +ATOM 67691 H2 TIP3 14475 -37.671 0.641 -33.801 1.00 0.00 TIP3 H +ATOM 67692 OH2 TIP3 14476 -25.230 9.309 -44.715 1.00 0.00 TIP3 O +ATOM 67693 H1 TIP3 14476 -25.371 8.563 -44.101 1.00 0.00 TIP3 H +ATOM 67694 H2 TIP3 14476 -24.274 9.464 -44.559 1.00 0.00 TIP3 H +ATOM 67695 OH2 TIP3 14477 -37.934 13.168 -35.777 1.00 0.00 TIP3 O +ATOM 67696 H1 TIP3 14477 -37.554 12.281 -35.728 1.00 0.00 TIP3 H +ATOM 67697 H2 TIP3 14477 -37.689 13.549 -34.931 1.00 0.00 TIP3 H +ATOM 67698 OH2 TIP3 14478 -31.995 11.625 -48.716 1.00 0.00 TIP3 O +ATOM 67699 H1 TIP3 14478 -31.922 10.766 -49.134 1.00 0.00 TIP3 H +ATOM 67700 H2 TIP3 14478 -32.463 11.442 -47.876 1.00 0.00 TIP3 H +ATOM 67701 OH2 TIP3 14479 -33.340 11.262 -45.993 1.00 0.00 TIP3 O +ATOM 67702 H1 TIP3 14479 -32.962 10.766 -45.269 1.00 0.00 TIP3 H +ATOM 67703 H2 TIP3 14479 -33.140 12.206 -45.817 1.00 0.00 TIP3 H +ATOM 67704 OH2 TIP3 14480 -36.811 8.602 -45.672 1.00 0.00 TIP3 O +ATOM 67705 H1 TIP3 14480 -37.399 8.954 -44.973 1.00 0.00 TIP3 H +ATOM 67706 H2 TIP3 14480 -36.221 9.347 -45.854 1.00 0.00 TIP3 H +ATOM 67707 OH2 TIP3 14481 -28.785 1.253 -35.224 1.00 0.00 TIP3 O +ATOM 67708 H1 TIP3 14481 -28.103 1.324 -34.548 1.00 0.00 TIP3 H +ATOM 67709 H2 TIP3 14481 -29.195 0.395 -34.995 1.00 0.00 TIP3 H +ATOM 67710 OH2 TIP3 14482 -28.114 0.775 -44.119 1.00 0.00 TIP3 O +ATOM 67711 H1 TIP3 14482 -27.875 1.241 -44.946 1.00 0.00 TIP3 H +ATOM 67712 H2 TIP3 14482 -27.545 1.211 -43.466 1.00 0.00 TIP3 H +ATOM 67713 OH2 TIP3 14483 -29.992 12.892 -44.949 1.00 0.00 TIP3 O +ATOM 67714 H1 TIP3 14483 -30.923 13.202 -45.067 1.00 0.00 TIP3 H +ATOM 67715 H2 TIP3 14483 -29.706 13.354 -45.762 1.00 0.00 TIP3 H +ATOM 67716 OH2 TIP3 14484 -30.842 2.572 -43.333 1.00 0.00 TIP3 O +ATOM 67717 H1 TIP3 14484 -30.101 3.196 -43.260 1.00 0.00 TIP3 H +ATOM 67718 H2 TIP3 14484 -31.126 2.416 -42.414 1.00 0.00 TIP3 H +ATOM 67719 OH2 TIP3 14485 -30.307 3.586 -34.096 1.00 0.00 TIP3 O +ATOM 67720 H1 TIP3 14485 -30.219 4.198 -33.341 1.00 0.00 TIP3 H +ATOM 67721 H2 TIP3 14485 -29.599 2.933 -34.035 1.00 0.00 TIP3 H +ATOM 67722 OH2 TIP3 14486 -30.068 -0.383 -42.499 1.00 0.00 TIP3 O +ATOM 67723 H1 TIP3 14486 -30.379 0.266 -41.852 1.00 0.00 TIP3 H +ATOM 67724 H2 TIP3 14486 -29.340 0.141 -42.916 1.00 0.00 TIP3 H +ATOM 67725 OH2 TIP3 14487 -33.993 14.339 -44.943 1.00 0.00 TIP3 O +ATOM 67726 H1 TIP3 14487 -33.428 14.571 -45.728 1.00 0.00 TIP3 H +ATOM 67727 H2 TIP3 14487 -33.301 14.372 -44.277 1.00 0.00 TIP3 H +ATOM 67728 OH2 TIP3 14488 -34.352 0.745 -45.740 1.00 0.00 TIP3 O +ATOM 67729 H1 TIP3 14488 -34.412 1.638 -45.336 1.00 0.00 TIP3 H +ATOM 67730 H2 TIP3 14488 -33.442 0.494 -45.481 1.00 0.00 TIP3 H +ATOM 67731 OH2 TIP3 14489 -24.160 1.473 -33.299 1.00 0.00 TIP3 O +ATOM 67732 H1 TIP3 14489 -25.076 1.811 -33.440 1.00 0.00 TIP3 H +ATOM 67733 H2 TIP3 14489 -23.870 1.403 -34.229 1.00 0.00 TIP3 H +ATOM 67734 OH2 TIP3 14490 -25.515 5.233 -39.345 1.00 0.00 TIP3 O +ATOM 67735 H1 TIP3 14490 -26.371 4.802 -39.543 1.00 0.00 TIP3 H +ATOM 67736 H2 TIP3 14490 -25.038 4.569 -38.793 1.00 0.00 TIP3 H +ATOM 67737 OH2 TIP3 14491 -36.143 11.191 -46.712 1.00 0.00 TIP3 O +ATOM 67738 H1 TIP3 14491 -35.462 11.779 -46.353 1.00 0.00 TIP3 H +ATOM 67739 H2 TIP3 14491 -35.564 10.702 -47.352 1.00 0.00 TIP3 H +ATOM 67740 OH2 TIP3 14492 -37.854 3.835 -47.530 1.00 0.00 TIP3 O +ATOM 67741 H1 TIP3 14492 -37.765 4.785 -47.318 1.00 0.00 TIP3 H +ATOM 67742 H2 TIP3 14492 -38.724 3.745 -47.918 1.00 0.00 TIP3 H +ATOM 67743 OH2 TIP3 14493 -24.475 14.547 -37.662 1.00 0.00 TIP3 O +ATOM 67744 H1 TIP3 14493 -24.542 15.194 -38.385 1.00 0.00 TIP3 H +ATOM 67745 H2 TIP3 14493 -23.512 14.587 -37.464 1.00 0.00 TIP3 H +ATOM 67746 OH2 TIP3 14494 -36.914 -1.404 -38.836 1.00 0.00 TIP3 O +ATOM 67747 H1 TIP3 14494 -37.166 -1.355 -39.781 1.00 0.00 TIP3 H +ATOM 67748 H2 TIP3 14494 -37.442 -2.183 -38.565 1.00 0.00 TIP3 H +ATOM 67749 OH2 TIP3 14495 -38.049 12.460 -42.688 1.00 0.00 TIP3 O +ATOM 67750 H1 TIP3 14495 -38.839 13.019 -42.689 1.00 0.00 TIP3 H +ATOM 67751 H2 TIP3 14495 -37.517 12.980 -43.305 1.00 0.00 TIP3 H +ATOM 67752 OH2 TIP3 14496 -38.742 15.229 -31.395 1.00 0.00 TIP3 O +ATOM 67753 H1 TIP3 14496 -38.205 14.974 -30.627 1.00 0.00 TIP3 H +ATOM 67754 H2 TIP3 14496 -39.202 14.399 -31.595 1.00 0.00 TIP3 H +ATOM 67755 OH2 TIP3 14497 -34.132 14.124 -29.816 1.00 0.00 TIP3 O +ATOM 67756 H1 TIP3 14497 -33.350 13.658 -29.488 1.00 0.00 TIP3 H +ATOM 67757 H2 TIP3 14497 -34.144 13.833 -30.749 1.00 0.00 TIP3 H +ATOM 67758 OH2 TIP3 14498 -29.704 13.667 -48.637 1.00 0.00 TIP3 O +ATOM 67759 H1 TIP3 14498 -30.526 13.266 -48.243 1.00 0.00 TIP3 H +ATOM 67760 H2 TIP3 14498 -29.124 12.907 -48.700 1.00 0.00 TIP3 H +ATOM 67761 OH2 TIP3 14499 -27.834 12.610 -30.871 1.00 0.00 TIP3 O +ATOM 67762 H1 TIP3 14499 -27.960 11.641 -30.817 1.00 0.00 TIP3 H +ATOM 67763 H2 TIP3 14499 -26.901 12.620 -30.573 1.00 0.00 TIP3 H +ATOM 67764 OH2 TIP3 14500 -25.479 13.312 -48.213 1.00 0.00 TIP3 O +ATOM 67765 H1 TIP3 14500 -25.119 12.642 -47.617 1.00 0.00 TIP3 H +ATOM 67766 H2 TIP3 14500 -24.694 13.640 -48.673 1.00 0.00 TIP3 H +ATOM 67767 OH2 TIP3 14501 -38.911 8.952 -30.313 1.00 0.00 TIP3 O +ATOM 67768 H1 TIP3 14501 -38.645 8.066 -30.644 1.00 0.00 TIP3 H +ATOM 67769 H2 TIP3 14501 -39.377 9.290 -31.084 1.00 0.00 TIP3 H +ATOM 67770 OH2 TIP3 14502 -34.509 9.647 -48.169 1.00 0.00 TIP3 O +ATOM 67771 H1 TIP3 14502 -34.569 8.740 -47.817 1.00 0.00 TIP3 H +ATOM 67772 H2 TIP3 14502 -33.942 9.342 -48.892 1.00 0.00 TIP3 H +ATOM 67773 OH2 TIP3 14503 -32.183 8.978 -31.028 1.00 0.00 TIP3 O +ATOM 67774 H1 TIP3 14503 -32.507 9.325 -31.884 1.00 0.00 TIP3 H +ATOM 67775 H2 TIP3 14503 -32.147 8.002 -31.164 1.00 0.00 TIP3 H +ATOM 67776 OH2 TIP3 14504 -28.972 10.379 -48.577 1.00 0.00 TIP3 O +ATOM 67777 H1 TIP3 14504 -29.435 10.563 -47.748 1.00 0.00 TIP3 H +ATOM 67778 H2 TIP3 14504 -29.331 9.489 -48.801 1.00 0.00 TIP3 H +ATOM 67779 OH2 TIP3 14505 -26.507 8.818 -33.745 1.00 0.00 TIP3 O +ATOM 67780 H1 TIP3 14505 -25.718 9.373 -33.523 1.00 0.00 TIP3 H +ATOM 67781 H2 TIP3 14505 -27.175 9.497 -33.568 1.00 0.00 TIP3 H +ATOM 67782 OH2 TIP3 14506 -38.019 6.261 -30.979 1.00 0.00 TIP3 O +ATOM 67783 H1 TIP3 14506 -37.569 5.405 -31.108 1.00 0.00 TIP3 H +ATOM 67784 H2 TIP3 14506 -38.203 6.197 -30.029 1.00 0.00 TIP3 H +ATOM 67785 OH2 TIP3 14507 -33.178 7.350 -45.907 1.00 0.00 TIP3 O +ATOM 67786 H1 TIP3 14507 -33.875 6.911 -45.354 1.00 0.00 TIP3 H +ATOM 67787 H2 TIP3 14507 -33.078 6.708 -46.636 1.00 0.00 TIP3 H +ATOM 67788 OH2 TIP3 14508 -34.072 5.161 -33.675 1.00 0.00 TIP3 O +ATOM 67789 H1 TIP3 14508 -34.669 5.900 -33.481 1.00 0.00 TIP3 H +ATOM 67790 H2 TIP3 14508 -33.662 5.478 -34.499 1.00 0.00 TIP3 H +ATOM 67791 OH2 TIP3 14509 -32.219 5.403 -47.723 1.00 0.00 TIP3 O +ATOM 67792 H1 TIP3 14509 -32.510 5.555 -48.655 1.00 0.00 TIP3 H +ATOM 67793 H2 TIP3 14509 -31.275 5.607 -47.742 1.00 0.00 TIP3 H +ATOM 67794 OH2 TIP3 14510 -28.957 7.756 -30.220 1.00 0.00 TIP3 O +ATOM 67795 H1 TIP3 14510 -28.015 7.689 -30.425 1.00 0.00 TIP3 H +ATOM 67796 H2 TIP3 14510 -29.134 6.951 -29.709 1.00 0.00 TIP3 H +ATOM 67797 OH2 TIP3 14511 -22.995 7.863 -48.349 1.00 0.00 TIP3 O +ATOM 67798 H1 TIP3 14511 -23.097 7.512 -49.252 1.00 0.00 TIP3 H +ATOM 67799 H2 TIP3 14511 -22.851 8.830 -48.525 1.00 0.00 TIP3 H +ATOM 67800 OH2 TIP3 14512 -33.685 2.566 -32.652 1.00 0.00 TIP3 O +ATOM 67801 H1 TIP3 14512 -33.503 1.861 -33.301 1.00 0.00 TIP3 H +ATOM 67802 H2 TIP3 14512 -33.690 3.383 -33.201 1.00 0.00 TIP3 H +ATOM 67803 OH2 TIP3 14513 -33.244 0.899 -35.019 1.00 0.00 TIP3 O +ATOM 67804 H1 TIP3 14513 -32.726 1.391 -35.713 1.00 0.00 TIP3 H +ATOM 67805 H2 TIP3 14513 -34.139 0.876 -35.421 1.00 0.00 TIP3 H +ATOM 67806 OH2 TIP3 14514 -31.375 6.831 -34.202 1.00 0.00 TIP3 O +ATOM 67807 H1 TIP3 14514 -31.007 6.254 -34.920 1.00 0.00 TIP3 H +ATOM 67808 H2 TIP3 14514 -32.027 7.211 -34.820 1.00 0.00 TIP3 H +ATOM 67809 OH2 TIP3 14515 -27.346 4.175 -29.898 1.00 0.00 TIP3 O +ATOM 67810 H1 TIP3 14515 -27.138 3.221 -29.914 1.00 0.00 TIP3 H +ATOM 67811 H2 TIP3 14515 -26.468 4.586 -29.849 1.00 0.00 TIP3 H +ATOM 67812 OH2 TIP3 14516 -25.972 6.959 -31.650 1.00 0.00 TIP3 O +ATOM 67813 H1 TIP3 14516 -26.251 7.691 -32.244 1.00 0.00 TIP3 H +ATOM 67814 H2 TIP3 14516 -25.010 6.989 -31.823 1.00 0.00 TIP3 H +ATOM 67815 OH2 TIP3 14517 -35.213 3.816 -30.654 1.00 0.00 TIP3 O +ATOM 67816 H1 TIP3 14517 -35.979 3.211 -30.782 1.00 0.00 TIP3 H +ATOM 67817 H2 TIP3 14517 -34.620 3.432 -31.323 1.00 0.00 TIP3 H +ATOM 67818 OH2 TIP3 14518 -32.470 -1.651 -34.744 1.00 0.00 TIP3 O +ATOM 67819 H1 TIP3 14518 -32.715 -0.700 -34.767 1.00 0.00 TIP3 H +ATOM 67820 H2 TIP3 14518 -33.271 -2.051 -35.135 1.00 0.00 TIP3 H +ATOM 67821 OH2 TIP3 14519 -31.227 2.741 -31.046 1.00 0.00 TIP3 O +ATOM 67822 H1 TIP3 14519 -31.535 2.474 -30.157 1.00 0.00 TIP3 H +ATOM 67823 H2 TIP3 14519 -31.973 2.469 -31.603 1.00 0.00 TIP3 H +ATOM 67824 OH2 TIP3 14520 -28.462 1.847 -31.874 1.00 0.00 TIP3 O +ATOM 67825 H1 TIP3 14520 -29.432 1.862 -31.802 1.00 0.00 TIP3 H +ATOM 67826 H2 TIP3 14520 -28.263 1.148 -31.219 1.00 0.00 TIP3 H +ATOM 67827 OH2 TIP3 14521 -26.690 0.403 -29.972 1.00 0.00 TIP3 O +ATOM 67828 H1 TIP3 14521 -27.043 -0.509 -30.045 1.00 0.00 TIP3 H +ATOM 67829 H2 TIP3 14521 -27.148 0.743 -29.172 1.00 0.00 TIP3 H +ATOM 67830 OH2 TIP3 14522 -36.861 1.703 -30.849 1.00 0.00 TIP3 O +ATOM 67831 H1 TIP3 14522 -36.985 0.954 -31.463 1.00 0.00 TIP3 H +ATOM 67832 H2 TIP3 14522 -37.401 1.356 -30.099 1.00 0.00 TIP3 H +ATOM 67833 OH2 TIP3 14523 -32.301 -2.236 -32.027 1.00 0.00 TIP3 O +ATOM 67834 H1 TIP3 14523 -31.623 -2.930 -31.963 1.00 0.00 TIP3 H +ATOM 67835 H2 TIP3 14523 -32.425 -2.156 -32.987 1.00 0.00 TIP3 H +ATOM 67836 OH2 TIP3 14524 -32.604 -0.783 -29.758 1.00 0.00 TIP3 O +ATOM 67837 H1 TIP3 14524 -32.148 -1.202 -30.531 1.00 0.00 TIP3 H +ATOM 67838 H2 TIP3 14524 -32.485 0.152 -29.974 1.00 0.00 TIP3 H +ATOM 67839 OH2 TIP3 14525 -32.479 16.802 -46.562 1.00 0.00 TIP3 O +ATOM 67840 H1 TIP3 14525 -31.642 16.305 -46.569 1.00 0.00 TIP3 H +ATOM 67841 H2 TIP3 14525 -32.588 16.890 -47.508 1.00 0.00 TIP3 H +ATOM 67842 OH2 TIP3 14526 -38.646 10.926 -47.319 1.00 0.00 TIP3 O +ATOM 67843 H1 TIP3 14526 -37.692 10.953 -47.054 1.00 0.00 TIP3 H +ATOM 67844 H2 TIP3 14526 -38.623 10.188 -47.955 1.00 0.00 TIP3 H +ATOM 67845 OH2 TIP3 14527 40.713 16.208 -42.628 1.00 0.00 TIP3 O +ATOM 67846 H1 TIP3 14527 39.748 16.055 -42.732 1.00 0.00 TIP3 H +ATOM 67847 H2 TIP3 14527 40.675 15.892 -41.694 1.00 0.00 TIP3 H +ATOM 67848 OH2 TIP3 14528 -38.784 14.408 -40.523 1.00 0.00 TIP3 O +ATOM 67849 H1 TIP3 14528 -39.453 13.714 -40.385 1.00 0.00 TIP3 H +ATOM 67850 H2 TIP3 14528 -38.874 14.963 -39.712 1.00 0.00 TIP3 H +ATOM 67851 OH2 TIP3 14529 -21.728 15.162 -37.465 1.00 0.00 TIP3 O +ATOM 67852 H1 TIP3 14529 -21.716 15.289 -36.502 1.00 0.00 TIP3 H +ATOM 67853 H2 TIP3 14529 -21.032 15.770 -37.733 1.00 0.00 TIP3 H +ATOM 67854 OH2 TIP3 14530 -22.130 14.771 -34.520 1.00 0.00 TIP3 O +ATOM 67855 H1 TIP3 14530 -22.648 14.009 -34.859 1.00 0.00 TIP3 H +ATOM 67856 H2 TIP3 14530 -21.727 14.331 -33.752 1.00 0.00 TIP3 H +ATOM 67857 OH2 TIP3 14531 -23.608 10.356 -29.388 1.00 0.00 TIP3 O +ATOM 67858 H1 TIP3 14531 -24.554 10.459 -29.641 1.00 0.00 TIP3 H +ATOM 67859 H2 TIP3 14531 -23.329 11.287 -29.371 1.00 0.00 TIP3 H +ATOM 67860 OH2 TIP3 14532 -22.399 8.797 -44.423 1.00 0.00 TIP3 O +ATOM 67861 H1 TIP3 14532 -21.568 9.249 -44.212 1.00 0.00 TIP3 H +ATOM 67862 H2 TIP3 14532 -22.411 8.130 -43.712 1.00 0.00 TIP3 H +ATOM 67863 OH2 TIP3 14533 -22.037 6.844 -42.497 1.00 0.00 TIP3 O +ATOM 67864 H1 TIP3 14533 -22.835 6.441 -42.082 1.00 0.00 TIP3 H +ATOM 67865 H2 TIP3 14533 -21.470 7.035 -41.723 1.00 0.00 TIP3 H +ATOM 67866 OH2 TIP3 14534 -22.315 9.571 -37.504 1.00 0.00 TIP3 O +ATOM 67867 H1 TIP3 14534 -21.514 9.170 -37.887 1.00 0.00 TIP3 H +ATOM 67868 H2 TIP3 14534 -22.145 10.519 -37.669 1.00 0.00 TIP3 H +ATOM 67869 OH2 TIP3 14535 -23.722 12.489 -35.240 1.00 0.00 TIP3 O +ATOM 67870 H1 TIP3 14535 -24.396 12.786 -34.609 1.00 0.00 TIP3 H +ATOM 67871 H2 TIP3 14535 -24.271 12.085 -35.942 1.00 0.00 TIP3 H +ATOM 67872 OH2 TIP3 14536 -21.713 6.669 -46.089 1.00 0.00 TIP3 O +ATOM 67873 H1 TIP3 14536 -22.297 6.998 -46.805 1.00 0.00 TIP3 H +ATOM 67874 H2 TIP3 14536 -21.774 7.433 -45.477 1.00 0.00 TIP3 H +ATOM 67875 OH2 TIP3 14537 -23.330 3.894 -47.577 1.00 0.00 TIP3 O +ATOM 67876 H1 TIP3 14537 -23.282 4.583 -48.253 1.00 0.00 TIP3 H +ATOM 67877 H2 TIP3 14537 -23.561 3.103 -48.112 1.00 0.00 TIP3 H +ATOM 67878 OH2 TIP3 14538 -24.186 5.330 -41.911 1.00 0.00 TIP3 O +ATOM 67879 H1 TIP3 14538 -24.489 4.422 -41.964 1.00 0.00 TIP3 H +ATOM 67880 H2 TIP3 14538 -24.553 5.601 -41.042 1.00 0.00 TIP3 H +ATOM 67881 OH2 TIP3 14539 -39.190 7.357 -37.755 1.00 0.00 TIP3 O +ATOM 67882 H1 TIP3 14539 -39.040 7.260 -38.733 1.00 0.00 TIP3 H +ATOM 67883 H2 TIP3 14539 -38.263 7.253 -37.450 1.00 0.00 TIP3 H +ATOM 67884 OH2 TIP3 14540 -23.344 7.323 -32.193 1.00 0.00 TIP3 O +ATOM 67885 H1 TIP3 14540 -22.719 6.579 -32.087 1.00 0.00 TIP3 H +ATOM 67886 H2 TIP3 14540 -22.770 8.120 -32.206 1.00 0.00 TIP3 H +ATOM 67887 OH2 TIP3 14541 -21.856 5.181 -31.569 1.00 0.00 TIP3 O +ATOM 67888 H1 TIP3 14541 -22.749 4.801 -31.711 1.00 0.00 TIP3 H +ATOM 67889 H2 TIP3 14541 -21.303 4.383 -31.631 1.00 0.00 TIP3 H +ATOM 67890 OH2 TIP3 14542 -24.119 1.415 -48.490 1.00 0.00 TIP3 O +ATOM 67891 H1 TIP3 14542 -23.549 0.951 -47.856 1.00 0.00 TIP3 H +ATOM 67892 H2 TIP3 14542 -24.992 1.021 -48.337 1.00 0.00 TIP3 H +ATOM 67893 OH2 TIP3 14543 -24.640 2.982 -43.461 1.00 0.00 TIP3 O +ATOM 67894 H1 TIP3 14543 -24.436 2.016 -43.468 1.00 0.00 TIP3 H +ATOM 67895 H2 TIP3 14543 -23.924 3.381 -43.975 1.00 0.00 TIP3 H +ATOM 67896 OH2 TIP3 14544 -23.911 3.480 -38.016 1.00 0.00 TIP3 O +ATOM 67897 H1 TIP3 14544 -22.948 3.692 -38.008 1.00 0.00 TIP3 H +ATOM 67898 H2 TIP3 14544 -24.106 3.591 -37.072 1.00 0.00 TIP3 H +ATOM 67899 OH2 TIP3 14545 -23.837 4.196 -35.210 1.00 0.00 TIP3 O +ATOM 67900 H1 TIP3 14545 -24.737 4.482 -34.942 1.00 0.00 TIP3 H +ATOM 67901 H2 TIP3 14545 -23.415 5.050 -35.469 1.00 0.00 TIP3 H +ATOM 67902 OH2 TIP3 14546 -39.572 2.692 -31.970 1.00 0.00 TIP3 O +ATOM 67903 H1 TIP3 14546 -38.702 2.620 -31.550 1.00 0.00 TIP3 H +ATOM 67904 H2 TIP3 14546 -40.100 2.178 -31.333 1.00 0.00 TIP3 H +ATOM 67905 OH2 TIP3 14547 -21.556 -1.683 -29.922 1.00 0.00 TIP3 O +ATOM 67906 H1 TIP3 14547 -21.166 -2.309 -30.553 1.00 0.00 TIP3 H +ATOM 67907 H2 TIP3 14547 -21.510 -0.855 -30.448 1.00 0.00 TIP3 H +ATOM 67908 OH2 TIP3 14548 -23.897 0.288 -43.422 1.00 0.00 TIP3 O +ATOM 67909 H1 TIP3 14548 -23.660 -0.193 -42.577 1.00 0.00 TIP3 H +ATOM 67910 H2 TIP3 14548 -24.460 -0.400 -43.850 1.00 0.00 TIP3 H +ATOM 67911 OH2 TIP3 14549 -38.353 0.956 -38.715 1.00 0.00 TIP3 O +ATOM 67912 H1 TIP3 14549 -37.809 0.189 -38.487 1.00 0.00 TIP3 H +ATOM 67913 H2 TIP3 14549 -37.824 1.725 -38.436 1.00 0.00 TIP3 H +ATOM 67914 OH2 TIP3 14550 -39.883 4.415 -37.653 1.00 0.00 TIP3 O +ATOM 67915 H1 TIP3 14550 -39.442 4.110 -38.473 1.00 0.00 TIP3 H +ATOM 67916 H2 TIP3 14550 -39.444 5.257 -37.540 1.00 0.00 TIP3 H +ATOM 67917 OH2 TIP3 14551 -22.064 0.393 -31.551 1.00 0.00 TIP3 O +ATOM 67918 H1 TIP3 14551 -22.998 0.677 -31.575 1.00 0.00 TIP3 H +ATOM 67919 H2 TIP3 14551 -22.059 -0.149 -32.354 1.00 0.00 TIP3 H +ATOM 67920 OH2 TIP3 14552 -22.038 0.245 -46.775 1.00 0.00 TIP3 O +ATOM 67921 H1 TIP3 14552 -21.739 -0.463 -47.395 1.00 0.00 TIP3 H +ATOM 67922 H2 TIP3 14552 -21.341 0.888 -46.891 1.00 0.00 TIP3 H +ATOM 67923 OH2 TIP3 14553 -39.797 0.016 -44.732 1.00 0.00 TIP3 O +ATOM 67924 H1 TIP3 14553 -40.521 0.257 -44.114 1.00 0.00 TIP3 H +ATOM 67925 H2 TIP3 14553 -39.259 0.847 -44.762 1.00 0.00 TIP3 H +ATOM 67926 OH2 TIP3 14554 -24.704 15.477 -41.236 1.00 0.00 TIP3 O +ATOM 67927 H1 TIP3 14554 -24.425 15.023 -42.068 1.00 0.00 TIP3 H +ATOM 67928 H2 TIP3 14554 -23.959 16.039 -41.003 1.00 0.00 TIP3 H +ATOM 67929 OH2 TIP3 14555 40.577 -1.245 -35.332 1.00 0.00 TIP3 O +ATOM 67930 H1 TIP3 14555 39.768 -1.434 -34.839 1.00 0.00 TIP3 H +ATOM 67931 H2 TIP3 14555 40.248 -0.499 -35.881 1.00 0.00 TIP3 H +ATOM 67932 OH2 TIP3 14556 -37.540 12.171 -31.286 1.00 0.00 TIP3 O +ATOM 67933 H1 TIP3 14556 -38.367 12.372 -31.736 1.00 0.00 TIP3 H +ATOM 67934 H2 TIP3 14556 -37.803 12.057 -30.367 1.00 0.00 TIP3 H +ATOM 67935 OH2 TIP3 14557 -34.707 13.182 -35.035 1.00 0.00 TIP3 O +ATOM 67936 H1 TIP3 14557 -35.000 14.081 -35.271 1.00 0.00 TIP3 H +ATOM 67937 H2 TIP3 14557 -33.766 13.247 -35.302 1.00 0.00 TIP3 H +ATOM 67938 OH2 TIP3 14558 -30.301 14.538 -32.131 1.00 0.00 TIP3 O +ATOM 67939 H1 TIP3 14558 -30.202 14.246 -31.199 1.00 0.00 TIP3 H +ATOM 67940 H2 TIP3 14558 -29.415 14.901 -32.344 1.00 0.00 TIP3 H +ATOM 67941 OH2 TIP3 14559 -28.043 15.865 -32.805 1.00 0.00 TIP3 O +ATOM 67942 H1 TIP3 14559 -27.305 15.271 -33.014 1.00 0.00 TIP3 H +ATOM 67943 H2 TIP3 14559 -27.712 16.303 -31.993 1.00 0.00 TIP3 H +ATOM 67944 OH2 TIP3 14560 -23.041 -1.539 -33.635 1.00 0.00 TIP3 O +ATOM 67945 H1 TIP3 14560 -23.853 -1.187 -34.043 1.00 0.00 TIP3 H +ATOM 67946 H2 TIP3 14560 -22.880 -2.328 -34.188 1.00 0.00 TIP3 H +ATOM 67947 OH2 TIP3 14561 -37.253 16.369 -35.019 1.00 0.00 TIP3 O +ATOM 67948 H1 TIP3 14561 -38.018 16.844 -35.427 1.00 0.00 TIP3 H +ATOM 67949 H2 TIP3 14561 -37.578 16.238 -34.126 1.00 0.00 TIP3 H +ATOM 67950 OH2 TIP3 14562 -34.849 15.910 -36.022 1.00 0.00 TIP3 O +ATOM 67951 H1 TIP3 14562 -35.699 16.119 -35.569 1.00 0.00 TIP3 H +ATOM 67952 H2 TIP3 14562 -34.912 16.557 -36.745 1.00 0.00 TIP3 H +ATOM 67953 OH2 TIP3 14563 -30.078 15.894 -36.760 1.00 0.00 TIP3 O +ATOM 67954 H1 TIP3 14563 -30.543 16.483 -37.352 1.00 0.00 TIP3 H +ATOM 67955 H2 TIP3 14563 -29.940 16.477 -35.974 1.00 0.00 TIP3 H +ATOM 67956 OH2 TIP3 14564 -27.791 14.649 -35.692 1.00 0.00 TIP3 O +ATOM 67957 H1 TIP3 14564 -28.620 14.961 -36.087 1.00 0.00 TIP3 H +ATOM 67958 H2 TIP3 14564 -27.268 15.458 -35.784 1.00 0.00 TIP3 H +ATOM 67959 OH2 TIP3 14565 -25.229 16.226 -35.531 1.00 0.00 TIP3 O +ATOM 67960 H1 TIP3 14565 -25.203 17.186 -35.765 1.00 0.00 TIP3 H +ATOM 67961 H2 TIP3 14565 -25.014 15.853 -36.409 1.00 0.00 TIP3 H +ATOM 67962 OH2 TIP3 14566 -37.641 15.027 -38.014 1.00 0.00 TIP3 O +ATOM 67963 H1 TIP3 14566 -37.790 14.561 -37.185 1.00 0.00 TIP3 H +ATOM 67964 H2 TIP3 14566 -36.917 14.581 -38.472 1.00 0.00 TIP3 H +ATOM 67965 OH2 TIP3 14567 -35.690 13.697 -39.437 1.00 0.00 TIP3 O +ATOM 67966 H1 TIP3 14567 -35.933 12.810 -39.120 1.00 0.00 TIP3 H +ATOM 67967 H2 TIP3 14567 -34.884 13.896 -38.936 1.00 0.00 TIP3 H +ATOM 67968 OH2 TIP3 14568 -33.023 14.202 -38.580 1.00 0.00 TIP3 O +ATOM 67969 H1 TIP3 14568 -33.046 13.231 -38.726 1.00 0.00 TIP3 H +ATOM 67970 H2 TIP3 14568 -33.082 14.189 -37.600 1.00 0.00 TIP3 H +ATOM 67971 OH2 TIP3 14569 -29.660 -0.137 -39.422 1.00 0.00 TIP3 O +ATOM 67972 H1 TIP3 14569 -30.319 -0.784 -39.114 1.00 0.00 TIP3 H +ATOM 67973 H2 TIP3 14569 -29.081 -0.679 -39.973 1.00 0.00 TIP3 H +ATOM 67974 OH2 TIP3 14570 -24.718 -1.192 -39.049 1.00 0.00 TIP3 O +ATOM 67975 H1 TIP3 14570 -23.955 -1.478 -39.600 1.00 0.00 TIP3 H +ATOM 67976 H2 TIP3 14570 -25.449 -1.667 -39.496 1.00 0.00 TIP3 H +ATOM 67977 OH2 TIP3 14571 -22.869 -0.703 -41.221 1.00 0.00 TIP3 O +ATOM 67978 H1 TIP3 14571 -22.264 -1.461 -41.422 1.00 0.00 TIP3 H +ATOM 67979 H2 TIP3 14571 -22.247 -0.050 -40.846 1.00 0.00 TIP3 H +ATOM 67980 OH2 TIP3 14572 -37.248 -1.471 -41.579 1.00 0.00 TIP3 O +ATOM 67981 H1 TIP3 14572 -38.036 -1.695 -42.115 1.00 0.00 TIP3 H +ATOM 67982 H2 TIP3 14572 -36.827 -2.350 -41.597 1.00 0.00 TIP3 H +ATOM 67983 OH2 TIP3 14573 -38.386 -1.817 -45.925 1.00 0.00 TIP3 O +ATOM 67984 H1 TIP3 14573 -37.964 -1.103 -46.422 1.00 0.00 TIP3 H +ATOM 67985 H2 TIP3 14573 -38.990 -1.277 -45.353 1.00 0.00 TIP3 H +ATOM 67986 OH2 TIP3 14574 -32.842 -1.540 -41.766 1.00 0.00 TIP3 O +ATOM 67987 H1 TIP3 14574 -31.922 -1.256 -41.897 1.00 0.00 TIP3 H +ATOM 67988 H2 TIP3 14574 -32.818 -1.791 -40.838 1.00 0.00 TIP3 H +ATOM 67989 OH2 TIP3 14575 -27.141 -1.540 -40.194 1.00 0.00 TIP3 O +ATOM 67990 H1 TIP3 14575 -27.117 -1.461 -41.155 1.00 0.00 TIP3 H +ATOM 67991 H2 TIP3 14575 -27.505 -2.452 -40.032 1.00 0.00 TIP3 H +ATOM 67992 OH2 TIP3 14576 -25.812 -1.470 -44.506 1.00 0.00 TIP3 O +ATOM 67993 H1 TIP3 14576 -26.634 -0.985 -44.654 1.00 0.00 TIP3 H +ATOM 67994 H2 TIP3 14576 -26.168 -2.323 -44.151 1.00 0.00 TIP3 H +ATOM 67995 OH2 TIP3 14577 -38.653 14.243 -44.784 1.00 0.00 TIP3 O +ATOM 67996 H1 TIP3 14577 -39.153 14.244 -45.600 1.00 0.00 TIP3 H +ATOM 67997 H2 TIP3 14577 -38.597 15.198 -44.609 1.00 0.00 TIP3 H +ATOM 67998 OH2 TIP3 14578 -36.723 0.195 -47.317 1.00 0.00 TIP3 O +ATOM 67999 H1 TIP3 14578 -36.165 -0.395 -47.856 1.00 0.00 TIP3 H +ATOM 68000 H2 TIP3 14578 -36.036 0.526 -46.713 1.00 0.00 TIP3 H +ATOM 68001 OH2 TIP3 14579 -31.679 0.428 -44.928 1.00 0.00 TIP3 O +ATOM 68002 H1 TIP3 14579 -31.408 -0.126 -44.176 1.00 0.00 TIP3 H +ATOM 68003 H2 TIP3 14579 -31.570 1.305 -44.508 1.00 0.00 TIP3 H +ATOM 68004 OH2 TIP3 14580 -29.599 15.802 -46.532 1.00 0.00 TIP3 O +ATOM 68005 H1 TIP3 14580 -28.649 15.742 -46.734 1.00 0.00 TIP3 H +ATOM 68006 H2 TIP3 14580 -29.941 15.075 -47.102 1.00 0.00 TIP3 H +ATOM 68007 OH2 TIP3 14581 -22.751 15.015 -43.870 1.00 0.00 TIP3 O +ATOM 68008 H1 TIP3 14581 -23.264 14.233 -44.186 1.00 0.00 TIP3 H +ATOM 68009 H2 TIP3 14581 -23.164 15.723 -44.401 1.00 0.00 TIP3 H +ATOM 68010 OH2 TIP3 14582 -37.575 -0.741 -31.688 1.00 0.00 TIP3 O +ATOM 68011 H1 TIP3 14582 -37.857 -1.658 -31.853 1.00 0.00 TIP3 H +ATOM 68012 H2 TIP3 14582 -36.616 -0.899 -31.790 1.00 0.00 TIP3 H +ATOM 68013 OH2 TIP3 14583 -35.309 -1.561 -30.042 1.00 0.00 TIP3 O +ATOM 68014 H1 TIP3 14583 -34.511 -1.711 -30.601 1.00 0.00 TIP3 H +ATOM 68015 H2 TIP3 14583 -35.706 -2.407 -30.305 1.00 0.00 TIP3 H +ATOM 68016 OH2 TIP3 14584 -36.862 15.156 -47.903 1.00 0.00 TIP3 O +ATOM 68017 H1 TIP3 14584 -37.064 15.456 -47.005 1.00 0.00 TIP3 H +ATOM 68018 H2 TIP3 14584 -36.010 14.692 -47.744 1.00 0.00 TIP3 H +ATOM 68019 OH2 TIP3 14585 -26.902 -2.446 -30.408 1.00 0.00 TIP3 O +ATOM 68020 H1 TIP3 14585 -26.945 -2.688 -29.460 1.00 0.00 TIP3 H +ATOM 68021 H2 TIP3 14585 -25.976 -2.277 -30.585 1.00 0.00 TIP3 H +ATOM 68022 OH2 TIP3 14586 -23.715 13.838 -31.748 1.00 0.00 TIP3 O +ATOM 68023 H1 TIP3 14586 -24.548 13.558 -32.196 1.00 0.00 TIP3 H +ATOM 68024 H2 TIP3 14586 -23.953 14.744 -31.480 1.00 0.00 TIP3 H +ATOM 68025 OH2 TIP3 14587 -9.372 7.647 -41.720 1.00 0.00 TIP3 O +ATOM 68026 H1 TIP3 14587 -9.362 8.630 -41.742 1.00 0.00 TIP3 H +ATOM 68027 H2 TIP3 14587 -10.058 7.430 -42.367 1.00 0.00 TIP3 H +ATOM 68028 OH2 TIP3 14588 -9.938 6.573 -38.328 1.00 0.00 TIP3 O +ATOM 68029 H1 TIP3 14588 -10.062 6.013 -37.538 1.00 0.00 TIP3 H +ATOM 68030 H2 TIP3 14588 -10.459 6.180 -39.050 1.00 0.00 TIP3 H +ATOM 68031 OH2 TIP3 14589 -18.119 6.569 -36.679 1.00 0.00 TIP3 O +ATOM 68032 H1 TIP3 14589 -18.051 5.888 -35.979 1.00 0.00 TIP3 H +ATOM 68033 H2 TIP3 14589 -17.422 7.180 -36.399 1.00 0.00 TIP3 H +ATOM 68034 OH2 TIP3 14590 -6.810 9.865 -39.896 1.00 0.00 TIP3 O +ATOM 68035 H1 TIP3 14590 -7.179 9.138 -39.393 1.00 0.00 TIP3 H +ATOM 68036 H2 TIP3 14590 -6.761 10.558 -39.213 1.00 0.00 TIP3 H +ATOM 68037 OH2 TIP3 14591 -17.235 11.068 -38.219 1.00 0.00 TIP3 O +ATOM 68038 H1 TIP3 14591 -17.504 10.161 -38.473 1.00 0.00 TIP3 H +ATOM 68039 H2 TIP3 14591 -16.276 10.917 -38.154 1.00 0.00 TIP3 H +ATOM 68040 OH2 TIP3 14592 -20.597 4.522 -42.693 1.00 0.00 TIP3 O +ATOM 68041 H1 TIP3 14592 -20.904 5.461 -42.653 1.00 0.00 TIP3 H +ATOM 68042 H2 TIP3 14592 -21.071 4.223 -43.469 1.00 0.00 TIP3 H +ATOM 68043 OH2 TIP3 14593 -19.837 6.789 -40.505 1.00 0.00 TIP3 O +ATOM 68044 H1 TIP3 14593 -19.502 5.989 -40.057 1.00 0.00 TIP3 H +ATOM 68045 H2 TIP3 14593 -19.151 6.994 -41.158 1.00 0.00 TIP3 H +ATOM 68046 OH2 TIP3 14594 -9.695 15.047 -39.685 1.00 0.00 TIP3 O +ATOM 68047 H1 TIP3 14594 -9.027 14.389 -40.013 1.00 0.00 TIP3 H +ATOM 68048 H2 TIP3 14594 -9.921 14.642 -38.840 1.00 0.00 TIP3 H +ATOM 68049 OH2 TIP3 14595 -12.084 9.440 -37.674 1.00 0.00 TIP3 O +ATOM 68050 H1 TIP3 14595 -11.739 9.187 -38.538 1.00 0.00 TIP3 H +ATOM 68051 H2 TIP3 14595 -11.254 9.671 -37.194 1.00 0.00 TIP3 H +ATOM 68052 OH2 TIP3 14596 -3.530 0.958 -37.036 1.00 0.00 TIP3 O +ATOM 68053 H1 TIP3 14596 -3.364 1.521 -36.250 1.00 0.00 TIP3 H +ATOM 68054 H2 TIP3 14596 -2.903 1.392 -37.638 1.00 0.00 TIP3 H +ATOM 68055 OH2 TIP3 14597 -9.017 3.714 -37.372 1.00 0.00 TIP3 O +ATOM 68056 H1 TIP3 14597 -8.712 2.797 -37.386 1.00 0.00 TIP3 H +ATOM 68057 H2 TIP3 14597 -9.023 3.910 -38.332 1.00 0.00 TIP3 H +ATOM 68058 OH2 TIP3 14598 -15.845 1.839 -40.199 1.00 0.00 TIP3 O +ATOM 68059 H1 TIP3 14598 -15.698 2.670 -40.695 1.00 0.00 TIP3 H +ATOM 68060 H2 TIP3 14598 -16.229 1.265 -40.888 1.00 0.00 TIP3 H +ATOM 68061 OH2 TIP3 14599 -8.045 1.884 -41.918 1.00 0.00 TIP3 O +ATOM 68062 H1 TIP3 14599 -7.450 1.593 -41.188 1.00 0.00 TIP3 H +ATOM 68063 H2 TIP3 14599 -7.462 2.541 -42.325 1.00 0.00 TIP3 H +ATOM 68064 OH2 TIP3 14600 -19.223 4.262 -39.470 1.00 0.00 TIP3 O +ATOM 68065 H1 TIP3 14600 -18.541 3.771 -38.977 1.00 0.00 TIP3 H +ATOM 68066 H2 TIP3 14600 -19.029 3.975 -40.372 1.00 0.00 TIP3 H +ATOM 68067 OH2 TIP3 14601 -14.036 5.829 -40.055 1.00 0.00 TIP3 O +ATOM 68068 H1 TIP3 14601 -13.374 5.162 -39.798 1.00 0.00 TIP3 H +ATOM 68069 H2 TIP3 14601 -14.556 5.259 -40.658 1.00 0.00 TIP3 H +ATOM 68070 OH2 TIP3 14602 -3.111 2.303 -34.730 1.00 0.00 TIP3 O +ATOM 68071 H1 TIP3 14602 -3.653 3.106 -34.901 1.00 0.00 TIP3 H +ATOM 68072 H2 TIP3 14602 -3.015 2.337 -33.760 1.00 0.00 TIP3 H +ATOM 68073 OH2 TIP3 14603 -16.881 0.765 -36.158 1.00 0.00 TIP3 O +ATOM 68074 H1 TIP3 14603 -17.173 1.337 -36.902 1.00 0.00 TIP3 H +ATOM 68075 H2 TIP3 14603 -17.559 0.989 -35.479 1.00 0.00 TIP3 H +ATOM 68076 OH2 TIP3 14604 -9.678 10.268 -42.641 1.00 0.00 TIP3 O +ATOM 68077 H1 TIP3 14604 -9.922 10.006 -43.542 1.00 0.00 TIP3 H +ATOM 68078 H2 TIP3 14604 -9.942 11.214 -42.587 1.00 0.00 TIP3 H +ATOM 68079 OH2 TIP3 14605 -14.371 8.442 -36.049 1.00 0.00 TIP3 O +ATOM 68080 H1 TIP3 14605 -15.118 8.973 -35.677 1.00 0.00 TIP3 H +ATOM 68081 H2 TIP3 14605 -13.727 9.152 -36.153 1.00 0.00 TIP3 H +ATOM 68082 OH2 TIP3 14606 -6.353 1.304 -39.781 1.00 0.00 TIP3 O +ATOM 68083 H1 TIP3 14606 -6.412 0.508 -39.252 1.00 0.00 TIP3 H +ATOM 68084 H2 TIP3 14606 -5.609 1.749 -39.320 1.00 0.00 TIP3 H +ATOM 68085 OH2 TIP3 14607 -17.317 2.602 -38.102 1.00 0.00 TIP3 O +ATOM 68086 H1 TIP3 14607 -16.702 3.305 -37.793 1.00 0.00 TIP3 H +ATOM 68087 H2 TIP3 14607 -16.816 2.224 -38.866 1.00 0.00 TIP3 H +ATOM 68088 OH2 TIP3 14608 -15.907 10.400 -35.130 1.00 0.00 TIP3 O +ATOM 68089 H1 TIP3 14608 -15.990 11.317 -35.454 1.00 0.00 TIP3 H +ATOM 68090 H2 TIP3 14608 -16.780 10.299 -34.671 1.00 0.00 TIP3 H +ATOM 68091 OH2 TIP3 14609 -19.818 10.007 -44.359 1.00 0.00 TIP3 O +ATOM 68092 H1 TIP3 14609 -20.149 10.390 -45.188 1.00 0.00 TIP3 H +ATOM 68093 H2 TIP3 14609 -19.842 10.780 -43.758 1.00 0.00 TIP3 H +ATOM 68094 OH2 TIP3 14610 -6.266 11.697 -37.563 1.00 0.00 TIP3 O +ATOM 68095 H1 TIP3 14610 -7.232 11.821 -37.449 1.00 0.00 TIP3 H +ATOM 68096 H2 TIP3 14610 -5.991 12.608 -37.772 1.00 0.00 TIP3 H +ATOM 68097 OH2 TIP3 14611 -6.028 -0.008 -36.220 1.00 0.00 TIP3 O +ATOM 68098 H1 TIP3 14611 -6.648 0.730 -36.283 1.00 0.00 TIP3 H +ATOM 68099 H2 TIP3 14611 -5.215 0.408 -36.595 1.00 0.00 TIP3 H +ATOM 68100 OH2 TIP3 14612 -12.998 -1.889 -38.672 1.00 0.00 TIP3 O +ATOM 68101 H1 TIP3 14612 -13.199 -2.837 -38.819 1.00 0.00 TIP3 H +ATOM 68102 H2 TIP3 14612 -13.888 -1.568 -38.400 1.00 0.00 TIP3 H +ATOM 68103 OH2 TIP3 14613 -8.074 13.457 -40.987 1.00 0.00 TIP3 O +ATOM 68104 H1 TIP3 14613 -7.627 12.746 -41.495 1.00 0.00 TIP3 H +ATOM 68105 H2 TIP3 14613 -7.533 14.209 -41.317 1.00 0.00 TIP3 H +ATOM 68106 OH2 TIP3 14614 -6.824 11.421 -42.426 1.00 0.00 TIP3 O +ATOM 68107 H1 TIP3 14614 -7.029 10.752 -43.108 1.00 0.00 TIP3 H +ATOM 68108 H2 TIP3 14614 -6.738 10.871 -41.633 1.00 0.00 TIP3 H +ATOM 68109 OH2 TIP3 14615 -5.270 10.055 -33.979 1.00 0.00 TIP3 O +ATOM 68110 H1 TIP3 14615 -5.034 9.340 -34.599 1.00 0.00 TIP3 H +ATOM 68111 H2 TIP3 14615 -4.919 10.843 -34.423 1.00 0.00 TIP3 H +ATOM 68112 OH2 TIP3 14616 -10.701 6.902 -44.225 1.00 0.00 TIP3 O +ATOM 68113 H1 TIP3 14616 -11.358 7.520 -44.598 1.00 0.00 TIP3 H +ATOM 68114 H2 TIP3 14616 -9.953 6.988 -44.845 1.00 0.00 TIP3 H +ATOM 68115 OH2 TIP3 14617 -10.601 5.519 -47.213 1.00 0.00 TIP3 O +ATOM 68116 H1 TIP3 14617 -9.920 5.509 -46.521 1.00 0.00 TIP3 H +ATOM 68117 H2 TIP3 14617 -10.271 4.786 -47.745 1.00 0.00 TIP3 H +ATOM 68118 OH2 TIP3 14618 -3.297 6.316 -35.922 1.00 0.00 TIP3 O +ATOM 68119 H1 TIP3 14618 -3.887 7.090 -35.882 1.00 0.00 TIP3 H +ATOM 68120 H2 TIP3 14618 -2.754 6.561 -36.689 1.00 0.00 TIP3 H +ATOM 68121 OH2 TIP3 14619 -7.269 6.995 -43.301 1.00 0.00 TIP3 O +ATOM 68122 H1 TIP3 14619 -7.947 7.342 -42.681 1.00 0.00 TIP3 H +ATOM 68123 H2 TIP3 14619 -6.699 6.461 -42.705 1.00 0.00 TIP3 H +ATOM 68124 OH2 TIP3 14620 -7.350 5.255 -34.168 1.00 0.00 TIP3 O +ATOM 68125 H1 TIP3 14620 -7.278 6.060 -33.625 1.00 0.00 TIP3 H +ATOM 68126 H2 TIP3 14620 -7.919 5.584 -34.877 1.00 0.00 TIP3 H +ATOM 68127 OH2 TIP3 14621 -15.650 7.724 -41.339 1.00 0.00 TIP3 O +ATOM 68128 H1 TIP3 14621 -15.944 7.378 -42.219 1.00 0.00 TIP3 H +ATOM 68129 H2 TIP3 14621 -15.012 7.041 -41.045 1.00 0.00 TIP3 H +ATOM 68130 OH2 TIP3 14622 -14.343 11.094 -38.650 1.00 0.00 TIP3 O +ATOM 68131 H1 TIP3 14622 -14.318 10.696 -39.533 1.00 0.00 TIP3 H +ATOM 68132 H2 TIP3 14622 -13.507 10.799 -38.249 1.00 0.00 TIP3 H +ATOM 68133 OH2 TIP3 14623 -15.212 6.440 -37.621 1.00 0.00 TIP3 O +ATOM 68134 H1 TIP3 14623 -14.877 6.607 -38.524 1.00 0.00 TIP3 H +ATOM 68135 H2 TIP3 14623 -14.968 7.228 -37.089 1.00 0.00 TIP3 H +ATOM 68136 OH2 TIP3 14624 -8.851 12.067 -36.974 1.00 0.00 TIP3 O +ATOM 68137 H1 TIP3 14624 -9.148 12.739 -36.345 1.00 0.00 TIP3 H +ATOM 68138 H2 TIP3 14624 -9.107 11.241 -36.514 1.00 0.00 TIP3 H +ATOM 68139 OH2 TIP3 14625 -14.332 10.949 -32.974 1.00 0.00 TIP3 O +ATOM 68140 H1 TIP3 14625 -14.793 11.658 -32.481 1.00 0.00 TIP3 H +ATOM 68141 H2 TIP3 14625 -14.974 10.743 -33.690 1.00 0.00 TIP3 H +ATOM 68142 OH2 TIP3 14626 -8.334 6.291 -45.650 1.00 0.00 TIP3 O +ATOM 68143 H1 TIP3 14626 -7.806 6.518 -44.840 1.00 0.00 TIP3 H +ATOM 68144 H2 TIP3 14626 -7.861 6.803 -46.354 1.00 0.00 TIP3 H +ATOM 68145 OH2 TIP3 14627 -17.369 7.099 -33.890 1.00 0.00 TIP3 O +ATOM 68146 H1 TIP3 14627 -17.304 7.748 -33.165 1.00 0.00 TIP3 H +ATOM 68147 H2 TIP3 14627 -18.330 7.135 -34.025 1.00 0.00 TIP3 H +ATOM 68148 OH2 TIP3 14628 -10.758 12.992 -42.051 1.00 0.00 TIP3 O +ATOM 68149 H1 TIP3 14628 -10.187 13.338 -41.354 1.00 0.00 TIP3 H +ATOM 68150 H2 TIP3 14628 -11.192 13.778 -42.397 1.00 0.00 TIP3 H +ATOM 68151 OH2 TIP3 14629 -16.095 12.914 -32.280 1.00 0.00 TIP3 O +ATOM 68152 H1 TIP3 14629 -16.180 12.865 -33.250 1.00 0.00 TIP3 H +ATOM 68153 H2 TIP3 14629 -17.018 12.798 -31.985 1.00 0.00 TIP3 H +ATOM 68154 OH2 TIP3 14630 -4.640 -1.988 -45.702 1.00 0.00 TIP3 O +ATOM 68155 H1 TIP3 14630 -5.586 -1.869 -45.481 1.00 0.00 TIP3 H +ATOM 68156 H2 TIP3 14630 -4.369 -1.139 -46.094 1.00 0.00 TIP3 H +ATOM 68157 OH2 TIP3 14631 -16.647 6.714 -43.737 1.00 0.00 TIP3 O +ATOM 68158 H1 TIP3 14631 -16.941 7.538 -44.191 1.00 0.00 TIP3 H +ATOM 68159 H2 TIP3 14631 -17.354 6.107 -43.948 1.00 0.00 TIP3 H +ATOM 68160 OH2 TIP3 14632 -3.365 12.576 -47.680 1.00 0.00 TIP3 O +ATOM 68161 H1 TIP3 14632 -3.302 13.332 -47.077 1.00 0.00 TIP3 H +ATOM 68162 H2 TIP3 14632 -2.671 12.003 -47.284 1.00 0.00 TIP3 H +ATOM 68163 OH2 TIP3 14633 -20.562 9.211 -34.807 1.00 0.00 TIP3 O +ATOM 68164 H1 TIP3 14633 -21.007 9.124 -35.669 1.00 0.00 TIP3 H +ATOM 68165 H2 TIP3 14633 -20.449 8.263 -34.591 1.00 0.00 TIP3 H +ATOM 68166 OH2 TIP3 14634 -20.811 11.960 -38.093 1.00 0.00 TIP3 O +ATOM 68167 H1 TIP3 14634 -19.852 11.837 -38.067 1.00 0.00 TIP3 H +ATOM 68168 H2 TIP3 14634 -20.917 12.785 -37.601 1.00 0.00 TIP3 H +ATOM 68169 OH2 TIP3 14635 -2.609 12.653 -32.413 1.00 0.00 TIP3 O +ATOM 68170 H1 TIP3 14635 -2.699 11.697 -32.439 1.00 0.00 TIP3 H +ATOM 68171 H2 TIP3 14635 -3.464 12.887 -31.987 1.00 0.00 TIP3 H +ATOM 68172 OH2 TIP3 14636 -11.616 12.101 -33.561 1.00 0.00 TIP3 O +ATOM 68173 H1 TIP3 14636 -11.509 12.961 -33.062 1.00 0.00 TIP3 H +ATOM 68174 H2 TIP3 14636 -12.505 11.838 -33.266 1.00 0.00 TIP3 H +ATOM 68175 OH2 TIP3 14637 -11.353 15.928 -43.723 1.00 0.00 TIP3 O +ATOM 68176 H1 TIP3 14637 -11.236 15.854 -44.692 1.00 0.00 TIP3 H +ATOM 68177 H2 TIP3 14637 -11.119 16.863 -43.560 1.00 0.00 TIP3 H +ATOM 68178 OH2 TIP3 14638 -17.515 14.768 -41.897 1.00 0.00 TIP3 O +ATOM 68179 H1 TIP3 14638 -17.367 14.410 -40.990 1.00 0.00 TIP3 H +ATOM 68180 H2 TIP3 14638 -18.400 14.404 -42.078 1.00 0.00 TIP3 H +ATOM 68181 OH2 TIP3 14639 -8.188 15.109 -46.785 1.00 0.00 TIP3 O +ATOM 68182 H1 TIP3 14639 -7.634 14.385 -47.128 1.00 0.00 TIP3 H +ATOM 68183 H2 TIP3 14639 -7.992 14.976 -45.821 1.00 0.00 TIP3 H +ATOM 68184 OH2 TIP3 14640 -8.919 15.045 -43.989 1.00 0.00 TIP3 O +ATOM 68185 H1 TIP3 14640 -9.768 15.058 -43.529 1.00 0.00 TIP3 H +ATOM 68186 H2 TIP3 14640 -8.299 14.479 -43.489 1.00 0.00 TIP3 H +ATOM 68187 OH2 TIP3 14641 -18.249 10.501 -33.894 1.00 0.00 TIP3 O +ATOM 68188 H1 TIP3 14641 -18.088 10.173 -32.985 1.00 0.00 TIP3 H +ATOM 68189 H2 TIP3 14641 -19.136 10.138 -34.105 1.00 0.00 TIP3 H +ATOM 68190 OH2 TIP3 14642 -15.570 -0.962 -37.987 1.00 0.00 TIP3 O +ATOM 68191 H1 TIP3 14642 -16.473 -1.127 -38.334 1.00 0.00 TIP3 H +ATOM 68192 H2 TIP3 14642 -15.742 -0.171 -37.448 1.00 0.00 TIP3 H +ATOM 68193 OH2 TIP3 14643 -10.946 -1.436 -34.583 1.00 0.00 TIP3 O +ATOM 68194 H1 TIP3 14643 -10.591 -1.658 -33.697 1.00 0.00 TIP3 H +ATOM 68195 H2 TIP3 14643 -11.928 -1.396 -34.427 1.00 0.00 TIP3 H +ATOM 68196 OH2 TIP3 14644 -7.937 2.477 -33.782 1.00 0.00 TIP3 O +ATOM 68197 H1 TIP3 14644 -8.056 2.367 -32.825 1.00 0.00 TIP3 H +ATOM 68198 H2 TIP3 14644 -7.731 3.429 -33.883 1.00 0.00 TIP3 H +ATOM 68199 OH2 TIP3 14645 -6.887 7.299 -47.703 1.00 0.00 TIP3 O +ATOM 68200 H1 TIP3 14645 -6.942 7.121 -48.662 1.00 0.00 TIP3 H +ATOM 68201 H2 TIP3 14645 -6.082 7.848 -47.652 1.00 0.00 TIP3 H +ATOM 68202 OH2 TIP3 14646 -11.259 1.188 -47.231 1.00 0.00 TIP3 O +ATOM 68203 H1 TIP3 14646 -11.701 1.245 -46.361 1.00 0.00 TIP3 H +ATOM 68204 H2 TIP3 14646 -11.787 0.468 -47.630 1.00 0.00 TIP3 H +ATOM 68205 OH2 TIP3 14647 -15.496 3.984 -36.651 1.00 0.00 TIP3 O +ATOM 68206 H1 TIP3 14647 -16.232 3.968 -36.008 1.00 0.00 TIP3 H +ATOM 68207 H2 TIP3 14647 -15.605 4.872 -37.056 1.00 0.00 TIP3 H +ATOM 68208 OH2 TIP3 14648 -15.528 4.050 -41.820 1.00 0.00 TIP3 O +ATOM 68209 H1 TIP3 14648 -16.480 3.844 -41.930 1.00 0.00 TIP3 H +ATOM 68210 H2 TIP3 14648 -15.154 3.792 -42.681 1.00 0.00 TIP3 H +ATOM 68211 OH2 TIP3 14649 -10.010 4.610 -43.036 1.00 0.00 TIP3 O +ATOM 68212 H1 TIP3 14649 -10.385 5.432 -43.425 1.00 0.00 TIP3 H +ATOM 68213 H2 TIP3 14649 -9.290 4.438 -43.662 1.00 0.00 TIP3 H +ATOM 68214 OH2 TIP3 14650 -11.050 4.768 -31.569 1.00 0.00 TIP3 O +ATOM 68215 H1 TIP3 14650 -11.482 3.955 -31.279 1.00 0.00 TIP3 H +ATOM 68216 H2 TIP3 14650 -10.147 4.649 -31.235 1.00 0.00 TIP3 H +ATOM 68217 OH2 TIP3 14651 -9.052 4.093 -40.175 1.00 0.00 TIP3 O +ATOM 68218 H1 TIP3 14651 -9.232 4.662 -40.943 1.00 0.00 TIP3 H +ATOM 68219 H2 TIP3 14651 -8.865 3.258 -40.642 1.00 0.00 TIP3 H +ATOM 68220 OH2 TIP3 14652 -17.875 4.191 -35.039 1.00 0.00 TIP3 O +ATOM 68221 H1 TIP3 14652 -17.702 4.582 -34.166 1.00 0.00 TIP3 H +ATOM 68222 H2 TIP3 14652 -18.303 3.357 -34.793 1.00 0.00 TIP3 H +ATOM 68223 OH2 TIP3 14653 -14.490 1.642 -48.097 1.00 0.00 TIP3 O +ATOM 68224 H1 TIP3 14653 -15.012 1.181 -47.411 1.00 0.00 TIP3 H +ATOM 68225 H2 TIP3 14653 -15.159 2.011 -48.697 1.00 0.00 TIP3 H +ATOM 68226 OH2 TIP3 14654 -21.034 1.159 -40.864 1.00 0.00 TIP3 O +ATOM 68227 H1 TIP3 14654 -20.362 1.165 -40.146 1.00 0.00 TIP3 H +ATOM 68228 H2 TIP3 14654 -20.590 0.718 -41.612 1.00 0.00 TIP3 H +ATOM 68229 OH2 TIP3 14655 -19.931 2.124 -45.623 1.00 0.00 TIP3 O +ATOM 68230 H1 TIP3 14655 -19.668 2.600 -46.416 1.00 0.00 TIP3 H +ATOM 68231 H2 TIP3 14655 -20.709 2.660 -45.366 1.00 0.00 TIP3 H +ATOM 68232 OH2 TIP3 14656 -9.911 5.646 -35.751 1.00 0.00 TIP3 O +ATOM 68233 H1 TIP3 14656 -9.373 4.971 -36.233 1.00 0.00 TIP3 H +ATOM 68234 H2 TIP3 14656 -10.229 5.109 -35.001 1.00 0.00 TIP3 H +ATOM 68235 OH2 TIP3 14657 -12.999 1.683 -40.821 1.00 0.00 TIP3 O +ATOM 68236 H1 TIP3 14657 -13.934 1.660 -40.519 1.00 0.00 TIP3 H +ATOM 68237 H2 TIP3 14657 -12.507 1.500 -40.008 1.00 0.00 TIP3 H +ATOM 68238 OH2 TIP3 14658 -18.150 3.195 -41.977 1.00 0.00 TIP3 O +ATOM 68239 H1 TIP3 14658 -19.031 3.363 -42.354 1.00 0.00 TIP3 H +ATOM 68240 H2 TIP3 14658 -17.935 2.290 -42.279 1.00 0.00 TIP3 H +ATOM 68241 OH2 TIP3 14659 -14.573 3.248 -44.393 1.00 0.00 TIP3 O +ATOM 68242 H1 TIP3 14659 -13.621 3.329 -44.169 1.00 0.00 TIP3 H +ATOM 68243 H2 TIP3 14659 -14.721 3.995 -44.995 1.00 0.00 TIP3 H +ATOM 68244 OH2 TIP3 14660 -8.585 0.846 -37.576 1.00 0.00 TIP3 O +ATOM 68245 H1 TIP3 14660 -9.272 1.126 -36.929 1.00 0.00 TIP3 H +ATOM 68246 H2 TIP3 14660 -9.067 0.750 -38.416 1.00 0.00 TIP3 H +ATOM 68247 OH2 TIP3 14661 -15.743 4.439 -46.835 1.00 0.00 TIP3 O +ATOM 68248 H1 TIP3 14661 -16.162 4.168 -47.679 1.00 0.00 TIP3 H +ATOM 68249 H2 TIP3 14661 -14.883 4.718 -47.217 1.00 0.00 TIP3 H +ATOM 68250 OH2 TIP3 14662 -5.388 16.516 -31.208 1.00 0.00 TIP3 O +ATOM 68251 H1 TIP3 14662 -5.109 16.872 -32.076 1.00 0.00 TIP3 H +ATOM 68252 H2 TIP3 14662 -4.644 16.792 -30.657 1.00 0.00 TIP3 H +ATOM 68253 OH2 TIP3 14663 -17.691 8.992 -31.678 1.00 0.00 TIP3 O +ATOM 68254 H1 TIP3 14663 -16.968 9.238 -31.078 1.00 0.00 TIP3 H +ATOM 68255 H2 TIP3 14663 -18.456 9.017 -31.062 1.00 0.00 TIP3 H +ATOM 68256 OH2 TIP3 14664 -11.713 4.446 -38.869 1.00 0.00 TIP3 O +ATOM 68257 H1 TIP3 14664 -11.094 3.950 -39.429 1.00 0.00 TIP3 H +ATOM 68258 H2 TIP3 14664 -11.851 3.800 -38.159 1.00 0.00 TIP3 H +ATOM 68259 OH2 TIP3 14665 -16.776 0.585 -42.588 1.00 0.00 TIP3 O +ATOM 68260 H1 TIP3 14665 -17.012 -0.351 -42.414 1.00 0.00 TIP3 H +ATOM 68261 H2 TIP3 14665 -15.914 0.453 -43.008 1.00 0.00 TIP3 H +ATOM 68262 OH2 TIP3 14666 -13.026 2.750 -36.516 1.00 0.00 TIP3 O +ATOM 68263 H1 TIP3 14666 -13.883 3.211 -36.424 1.00 0.00 TIP3 H +ATOM 68264 H2 TIP3 14666 -12.508 3.095 -35.763 1.00 0.00 TIP3 H +ATOM 68265 OH2 TIP3 14667 -12.494 8.952 -44.798 1.00 0.00 TIP3 O +ATOM 68266 H1 TIP3 14667 -13.294 8.488 -45.136 1.00 0.00 TIP3 H +ATOM 68267 H2 TIP3 14667 -12.724 9.112 -43.859 1.00 0.00 TIP3 H +ATOM 68268 OH2 TIP3 14668 -5.254 8.140 -35.999 1.00 0.00 TIP3 O +ATOM 68269 H1 TIP3 14668 -4.717 8.656 -36.634 1.00 0.00 TIP3 H +ATOM 68270 H2 TIP3 14668 -6.123 8.163 -36.452 1.00 0.00 TIP3 H +ATOM 68271 OH2 TIP3 14669 -8.654 1.815 -46.655 1.00 0.00 TIP3 O +ATOM 68272 H1 TIP3 14669 -9.558 2.135 -46.835 1.00 0.00 TIP3 H +ATOM 68273 H2 TIP3 14669 -8.241 2.635 -46.282 1.00 0.00 TIP3 H +ATOM 68274 OH2 TIP3 14670 -11.199 9.241 -33.641 1.00 0.00 TIP3 O +ATOM 68275 H1 TIP3 14670 -11.280 8.834 -32.772 1.00 0.00 TIP3 H +ATOM 68276 H2 TIP3 14670 -11.218 10.185 -33.419 1.00 0.00 TIP3 H +ATOM 68277 OH2 TIP3 14671 -7.898 3.699 -45.072 1.00 0.00 TIP3 O +ATOM 68278 H1 TIP3 14671 -7.057 3.612 -44.573 1.00 0.00 TIP3 H +ATOM 68279 H2 TIP3 14671 -7.811 4.562 -45.527 1.00 0.00 TIP3 H +ATOM 68280 OH2 TIP3 14672 -17.305 8.380 -38.994 1.00 0.00 TIP3 O +ATOM 68281 H1 TIP3 14672 -16.736 8.256 -39.778 1.00 0.00 TIP3 H +ATOM 68282 H2 TIP3 14672 -17.325 7.513 -38.559 1.00 0.00 TIP3 H +ATOM 68283 OH2 TIP3 14673 -10.405 10.423 -45.753 1.00 0.00 TIP3 O +ATOM 68284 H1 TIP3 14673 -10.745 11.297 -45.475 1.00 0.00 TIP3 H +ATOM 68285 H2 TIP3 14673 -11.145 9.825 -45.528 1.00 0.00 TIP3 H +ATOM 68286 OH2 TIP3 14674 -20.360 6.740 -33.758 1.00 0.00 TIP3 O +ATOM 68287 H1 TIP3 14674 -20.231 6.295 -32.897 1.00 0.00 TIP3 H +ATOM 68288 H2 TIP3 14674 -20.996 6.160 -34.214 1.00 0.00 TIP3 H +ATOM 68289 OH2 TIP3 14675 -13.323 6.304 -31.593 1.00 0.00 TIP3 O +ATOM 68290 H1 TIP3 14675 -13.712 5.954 -32.412 1.00 0.00 TIP3 H +ATOM 68291 H2 TIP3 14675 -12.407 5.977 -31.643 1.00 0.00 TIP3 H +ATOM 68292 OH2 TIP3 14676 -8.650 11.684 -33.603 1.00 0.00 TIP3 O +ATOM 68293 H1 TIP3 14676 -9.579 11.835 -33.825 1.00 0.00 TIP3 H +ATOM 68294 H2 TIP3 14676 -8.684 11.983 -32.663 1.00 0.00 TIP3 H +ATOM 68295 OH2 TIP3 14677 -2.970 3.990 -45.411 1.00 0.00 TIP3 O +ATOM 68296 H1 TIP3 14677 -3.573 3.717 -46.145 1.00 0.00 TIP3 H +ATOM 68297 H2 TIP3 14677 -2.960 4.964 -45.624 1.00 0.00 TIP3 H +ATOM 68298 OH2 TIP3 14678 -4.414 12.350 -44.809 1.00 0.00 TIP3 O +ATOM 68299 H1 TIP3 14678 -5.102 11.716 -44.589 1.00 0.00 TIP3 H +ATOM 68300 H2 TIP3 14678 -4.441 12.276 -45.770 1.00 0.00 TIP3 H +ATOM 68301 OH2 TIP3 14679 -7.460 7.501 -37.745 1.00 0.00 TIP3 O +ATOM 68302 H1 TIP3 14679 -8.387 7.239 -37.892 1.00 0.00 TIP3 H +ATOM 68303 H2 TIP3 14679 -7.004 6.751 -38.191 1.00 0.00 TIP3 H +ATOM 68304 OH2 TIP3 14680 -14.993 11.786 -41.651 1.00 0.00 TIP3 O +ATOM 68305 H1 TIP3 14680 -14.497 12.610 -41.776 1.00 0.00 TIP3 H +ATOM 68306 H2 TIP3 14680 -15.878 12.047 -41.929 1.00 0.00 TIP3 H +ATOM 68307 OH2 TIP3 14681 -19.173 6.585 -46.978 1.00 0.00 TIP3 O +ATOM 68308 H1 TIP3 14681 -18.641 7.331 -46.637 1.00 0.00 TIP3 H +ATOM 68309 H2 TIP3 14681 -20.087 6.923 -46.850 1.00 0.00 TIP3 H +ATOM 68310 OH2 TIP3 14682 -13.565 9.472 -42.067 1.00 0.00 TIP3 O +ATOM 68311 H1 TIP3 14682 -13.909 10.392 -42.051 1.00 0.00 TIP3 H +ATOM 68312 H2 TIP3 14682 -14.329 8.990 -41.709 1.00 0.00 TIP3 H +ATOM 68313 OH2 TIP3 14683 -13.129 13.670 -35.637 1.00 0.00 TIP3 O +ATOM 68314 H1 TIP3 14683 -12.623 14.409 -36.008 1.00 0.00 TIP3 H +ATOM 68315 H2 TIP3 14683 -12.494 13.318 -34.986 1.00 0.00 TIP3 H +ATOM 68316 OH2 TIP3 14684 -14.892 14.442 -42.622 1.00 0.00 TIP3 O +ATOM 68317 H1 TIP3 14684 -15.840 14.576 -42.390 1.00 0.00 TIP3 H +ATOM 68318 H2 TIP3 14684 -14.500 15.272 -42.293 1.00 0.00 TIP3 H +ATOM 68319 OH2 TIP3 14685 -9.721 9.540 -36.118 1.00 0.00 TIP3 O +ATOM 68320 H1 TIP3 14685 -9.853 9.539 -35.147 1.00 0.00 TIP3 H +ATOM 68321 H2 TIP3 14685 -8.919 8.995 -36.223 1.00 0.00 TIP3 H +ATOM 68322 OH2 TIP3 14686 -7.438 10.771 -47.080 1.00 0.00 TIP3 O +ATOM 68323 H1 TIP3 14686 -6.929 10.373 -46.341 1.00 0.00 TIP3 H +ATOM 68324 H2 TIP3 14686 -8.326 10.499 -46.805 1.00 0.00 TIP3 H +ATOM 68325 OH2 TIP3 14687 -6.783 14.242 -33.625 1.00 0.00 TIP3 O +ATOM 68326 H1 TIP3 14687 -7.480 13.733 -34.075 1.00 0.00 TIP3 H +ATOM 68327 H2 TIP3 14687 -6.607 14.930 -34.303 1.00 0.00 TIP3 H +ATOM 68328 OH2 TIP3 14688 -2.791 15.134 -46.884 1.00 0.00 TIP3 O +ATOM 68329 H1 TIP3 14688 -2.135 15.817 -46.752 1.00 0.00 TIP3 H +ATOM 68330 H2 TIP3 14688 -3.557 15.571 -46.434 1.00 0.00 TIP3 H +ATOM 68331 OH2 TIP3 14689 -18.705 1.454 -34.189 1.00 0.00 TIP3 O +ATOM 68332 H1 TIP3 14689 -19.602 1.833 -34.200 1.00 0.00 TIP3 H +ATOM 68333 H2 TIP3 14689 -18.821 0.626 -33.704 1.00 0.00 TIP3 H +ATOM 68334 OH2 TIP3 14690 -6.642 9.381 -44.474 1.00 0.00 TIP3 O +ATOM 68335 H1 TIP3 14690 -6.699 8.458 -44.164 1.00 0.00 TIP3 H +ATOM 68336 H2 TIP3 14690 -5.686 9.454 -44.721 1.00 0.00 TIP3 H +ATOM 68337 OH2 TIP3 14691 -19.109 13.240 -35.790 1.00 0.00 TIP3 O +ATOM 68338 H1 TIP3 14691 -18.773 12.331 -35.768 1.00 0.00 TIP3 H +ATOM 68339 H2 TIP3 14691 -18.848 13.565 -34.922 1.00 0.00 TIP3 H +ATOM 68340 OH2 TIP3 14692 -12.789 11.428 -47.885 1.00 0.00 TIP3 O +ATOM 68341 H1 TIP3 14692 -12.917 11.307 -48.859 1.00 0.00 TIP3 H +ATOM 68342 H2 TIP3 14692 -13.674 11.200 -47.591 1.00 0.00 TIP3 H +ATOM 68343 OH2 TIP3 14693 -14.605 11.352 -45.880 1.00 0.00 TIP3 O +ATOM 68344 H1 TIP3 14693 -14.007 10.790 -45.359 1.00 0.00 TIP3 H +ATOM 68345 H2 TIP3 14693 -14.193 12.233 -45.730 1.00 0.00 TIP3 H +ATOM 68346 OH2 TIP3 14694 -17.818 8.489 -45.496 1.00 0.00 TIP3 O +ATOM 68347 H1 TIP3 14694 -18.564 8.918 -45.020 1.00 0.00 TIP3 H +ATOM 68348 H2 TIP3 14694 -17.345 9.258 -45.873 1.00 0.00 TIP3 H +ATOM 68349 OH2 TIP3 14695 -9.961 1.180 -35.304 1.00 0.00 TIP3 O +ATOM 68350 H1 TIP3 14695 -9.257 1.369 -34.646 1.00 0.00 TIP3 H +ATOM 68351 H2 TIP3 14695 -10.460 0.446 -34.921 1.00 0.00 TIP3 H +ATOM 68352 OH2 TIP3 14696 -9.134 0.749 -44.228 1.00 0.00 TIP3 O +ATOM 68353 H1 TIP3 14696 -9.005 1.418 -44.925 1.00 0.00 TIP3 H +ATOM 68354 H2 TIP3 14696 -8.733 1.236 -43.479 1.00 0.00 TIP3 H +ATOM 68355 OH2 TIP3 14697 -11.605 12.997 -45.333 1.00 0.00 TIP3 O +ATOM 68356 H1 TIP3 14697 -12.375 13.572 -45.264 1.00 0.00 TIP3 H +ATOM 68357 H2 TIP3 14697 -11.004 13.506 -45.911 1.00 0.00 TIP3 H +ATOM 68358 OH2 TIP3 14698 -11.961 2.544 -43.332 1.00 0.00 TIP3 O +ATOM 68359 H1 TIP3 14698 -11.258 3.219 -43.257 1.00 0.00 TIP3 H +ATOM 68360 H2 TIP3 14698 -12.295 2.459 -42.414 1.00 0.00 TIP3 H +ATOM 68361 OH2 TIP3 14699 -11.377 3.686 -34.236 1.00 0.00 TIP3 O +ATOM 68362 H1 TIP3 14699 -11.424 4.158 -33.386 1.00 0.00 TIP3 H +ATOM 68363 H2 TIP3 14699 -10.844 2.900 -34.057 1.00 0.00 TIP3 H +ATOM 68364 OH2 TIP3 14700 -11.175 -0.374 -42.514 1.00 0.00 TIP3 O +ATOM 68365 H1 TIP3 14700 -11.525 0.233 -41.844 1.00 0.00 TIP3 H +ATOM 68366 H2 TIP3 14700 -10.455 0.191 -42.870 1.00 0.00 TIP3 H +ATOM 68367 OH2 TIP3 14701 -14.347 14.055 -45.342 1.00 0.00 TIP3 O +ATOM 68368 H1 TIP3 14701 -13.991 14.828 -45.849 1.00 0.00 TIP3 H +ATOM 68369 H2 TIP3 14701 -14.364 14.398 -44.417 1.00 0.00 TIP3 H +ATOM 68370 OH2 TIP3 14702 -15.539 0.820 -45.722 1.00 0.00 TIP3 O +ATOM 68371 H1 TIP3 14702 -15.415 1.657 -45.242 1.00 0.00 TIP3 H +ATOM 68372 H2 TIP3 14702 -14.663 0.427 -45.506 1.00 0.00 TIP3 H +ATOM 68373 OH2 TIP3 14703 -6.715 5.286 -39.220 1.00 0.00 TIP3 O +ATOM 68374 H1 TIP3 14703 -7.457 4.772 -39.574 1.00 0.00 TIP3 H +ATOM 68375 H2 TIP3 14703 -6.157 4.602 -38.781 1.00 0.00 TIP3 H +ATOM 68376 OH2 TIP3 14704 -17.206 10.844 -46.669 1.00 0.00 TIP3 O +ATOM 68377 H1 TIP3 14704 -16.369 11.128 -46.235 1.00 0.00 TIP3 H +ATOM 68378 H2 TIP3 14704 -16.789 10.439 -47.474 1.00 0.00 TIP3 H +ATOM 68379 OH2 TIP3 14705 -19.071 3.974 -47.821 1.00 0.00 TIP3 O +ATOM 68380 H1 TIP3 14705 -19.042 4.901 -47.483 1.00 0.00 TIP3 H +ATOM 68381 H2 TIP3 14705 -20.011 3.814 -47.966 1.00 0.00 TIP3 H +ATOM 68382 OH2 TIP3 14706 -5.592 14.530 -37.624 1.00 0.00 TIP3 O +ATOM 68383 H1 TIP3 14706 -5.679 15.219 -38.310 1.00 0.00 TIP3 H +ATOM 68384 H2 TIP3 14706 -4.627 14.565 -37.456 1.00 0.00 TIP3 H +ATOM 68385 OH2 TIP3 14707 -18.091 -1.363 -38.793 1.00 0.00 TIP3 O +ATOM 68386 H1 TIP3 14707 -18.296 -1.361 -39.751 1.00 0.00 TIP3 H +ATOM 68387 H2 TIP3 14707 -18.508 -2.220 -38.551 1.00 0.00 TIP3 H +ATOM 68388 OH2 TIP3 14708 -19.231 12.573 -42.654 1.00 0.00 TIP3 O +ATOM 68389 H1 TIP3 14708 -20.090 13.014 -42.722 1.00 0.00 TIP3 H +ATOM 68390 H2 TIP3 14708 -18.742 13.026 -43.346 1.00 0.00 TIP3 H +ATOM 68391 OH2 TIP3 14709 -19.986 15.210 -31.400 1.00 0.00 TIP3 O +ATOM 68392 H1 TIP3 14709 -19.362 15.048 -30.664 1.00 0.00 TIP3 H +ATOM 68393 H2 TIP3 14709 -20.345 14.320 -31.559 1.00 0.00 TIP3 H +ATOM 68394 OH2 TIP3 14710 -15.270 14.108 -29.798 1.00 0.00 TIP3 O +ATOM 68395 H1 TIP3 14710 -14.457 13.677 -29.494 1.00 0.00 TIP3 H +ATOM 68396 H2 TIP3 14710 -15.264 13.871 -30.742 1.00 0.00 TIP3 H +ATOM 68397 OH2 TIP3 14711 -11.066 13.642 -48.328 1.00 0.00 TIP3 O +ATOM 68398 H1 TIP3 14711 -11.809 13.011 -48.227 1.00 0.00 TIP3 H +ATOM 68399 H2 TIP3 14711 -10.429 13.004 -48.649 1.00 0.00 TIP3 H +ATOM 68400 OH2 TIP3 14712 -8.724 12.451 -31.074 1.00 0.00 TIP3 O +ATOM 68401 H1 TIP3 14712 -9.042 11.606 -30.700 1.00 0.00 TIP3 H +ATOM 68402 H2 TIP3 14712 -7.994 12.682 -30.463 1.00 0.00 TIP3 H +ATOM 68403 OH2 TIP3 14713 -6.551 13.246 -48.393 1.00 0.00 TIP3 O +ATOM 68404 H1 TIP3 14713 -6.324 12.651 -47.637 1.00 0.00 TIP3 H +ATOM 68405 H2 TIP3 14713 -5.725 13.721 -48.493 1.00 0.00 TIP3 H +ATOM 68406 OH2 TIP3 14714 -20.052 8.971 -30.387 1.00 0.00 TIP3 O +ATOM 68407 H1 TIP3 14714 -19.909 8.049 -30.669 1.00 0.00 TIP3 H +ATOM 68408 H2 TIP3 14714 -20.803 9.229 -30.957 1.00 0.00 TIP3 H +ATOM 68409 OH2 TIP3 14715 -15.682 9.337 -48.401 1.00 0.00 TIP3 O +ATOM 68410 H1 TIP3 14715 -15.515 8.568 -47.831 1.00 0.00 TIP3 H +ATOM 68411 H2 TIP3 14715 -14.917 9.256 -49.017 1.00 0.00 TIP3 H +ATOM 68412 OH2 TIP3 14716 -13.330 8.978 -31.003 1.00 0.00 TIP3 O +ATOM 68413 H1 TIP3 14716 -13.662 9.319 -31.857 1.00 0.00 TIP3 H +ATOM 68414 H2 TIP3 14716 -13.294 8.000 -31.139 1.00 0.00 TIP3 H +ATOM 68415 OH2 TIP3 14717 -10.156 10.442 -48.618 1.00 0.00 TIP3 O +ATOM 68416 H1 TIP3 14717 -10.610 10.568 -47.763 1.00 0.00 TIP3 H +ATOM 68417 H2 TIP3 14717 -10.450 9.514 -48.792 1.00 0.00 TIP3 H +ATOM 68418 OH2 TIP3 14718 -7.693 8.862 -33.705 1.00 0.00 TIP3 O +ATOM 68419 H1 TIP3 14718 -6.830 9.321 -33.568 1.00 0.00 TIP3 H +ATOM 68420 H2 TIP3 14718 -8.298 9.586 -33.517 1.00 0.00 TIP3 H +ATOM 68421 OH2 TIP3 14719 -19.161 6.229 -31.008 1.00 0.00 TIP3 O +ATOM 68422 H1 TIP3 14719 -18.699 5.389 -31.100 1.00 0.00 TIP3 H +ATOM 68423 H2 TIP3 14719 -19.334 6.249 -30.051 1.00 0.00 TIP3 H +ATOM 68424 OH2 TIP3 14720 -14.493 7.358 -45.915 1.00 0.00 TIP3 O +ATOM 68425 H1 TIP3 14720 -15.003 6.804 -45.316 1.00 0.00 TIP3 H +ATOM 68426 H2 TIP3 14720 -14.147 6.720 -46.574 1.00 0.00 TIP3 H +ATOM 68427 OH2 TIP3 14721 -15.229 5.147 -33.653 1.00 0.00 TIP3 O +ATOM 68428 H1 TIP3 14721 -15.847 5.844 -33.381 1.00 0.00 TIP3 H +ATOM 68429 H2 TIP3 14721 -14.845 5.527 -34.455 1.00 0.00 TIP3 H +ATOM 68430 OH2 TIP3 14722 -13.424 5.529 -47.746 1.00 0.00 TIP3 O +ATOM 68431 H1 TIP3 14722 -13.564 5.559 -48.716 1.00 0.00 TIP3 H +ATOM 68432 H2 TIP3 14722 -12.447 5.633 -47.682 1.00 0.00 TIP3 H +ATOM 68433 OH2 TIP3 14723 -10.084 7.736 -30.305 1.00 0.00 TIP3 O +ATOM 68434 H1 TIP3 14723 -9.136 7.717 -30.496 1.00 0.00 TIP3 H +ATOM 68435 H2 TIP3 14723 -10.245 6.976 -29.748 1.00 0.00 TIP3 H +ATOM 68436 OH2 TIP3 14724 -3.936 7.711 -48.497 1.00 0.00 TIP3 O +ATOM 68437 H1 TIP3 14724 -4.330 7.531 -49.357 1.00 0.00 TIP3 H +ATOM 68438 H2 TIP3 14724 -3.975 8.690 -48.368 1.00 0.00 TIP3 H +ATOM 68439 OH2 TIP3 14725 -14.834 2.545 -32.644 1.00 0.00 TIP3 O +ATOM 68440 H1 TIP3 14725 -14.655 1.849 -33.297 1.00 0.00 TIP3 H +ATOM 68441 H2 TIP3 14725 -14.885 3.364 -33.175 1.00 0.00 TIP3 H +ATOM 68442 OH2 TIP3 14726 -14.336 0.901 -35.025 1.00 0.00 TIP3 O +ATOM 68443 H1 TIP3 14726 -13.907 1.409 -35.750 1.00 0.00 TIP3 H +ATOM 68444 H2 TIP3 14726 -15.259 0.837 -35.359 1.00 0.00 TIP3 H +ATOM 68445 OH2 TIP3 14727 -12.945 6.371 -34.886 1.00 0.00 TIP3 O +ATOM 68446 H1 TIP3 14727 -12.037 6.239 -35.185 1.00 0.00 TIP3 H +ATOM 68447 H2 TIP3 14727 -13.194 7.297 -35.044 1.00 0.00 TIP3 H +ATOM 68448 OH2 TIP3 14728 -16.362 3.807 -30.718 1.00 0.00 TIP3 O +ATOM 68449 H1 TIP3 14728 -17.100 3.182 -30.819 1.00 0.00 TIP3 H +ATOM 68450 H2 TIP3 14728 -15.689 3.376 -31.283 1.00 0.00 TIP3 H +ATOM 68451 OH2 TIP3 14729 -13.585 -1.626 -34.713 1.00 0.00 TIP3 O +ATOM 68452 H1 TIP3 14729 -13.865 -0.679 -34.751 1.00 0.00 TIP3 H +ATOM 68453 H2 TIP3 14729 -14.361 -2.017 -35.156 1.00 0.00 TIP3 H +ATOM 68454 OH2 TIP3 14730 -18.326 1.732 -30.893 1.00 0.00 TIP3 O +ATOM 68455 H1 TIP3 14730 -18.048 1.000 -31.465 1.00 0.00 TIP3 H +ATOM 68456 H2 TIP3 14730 -18.308 1.332 -30.002 1.00 0.00 TIP3 H +ATOM 68457 OH2 TIP3 14731 -13.408 -2.247 -31.931 1.00 0.00 TIP3 O +ATOM 68458 H1 TIP3 14731 -12.746 -2.944 -31.912 1.00 0.00 TIP3 H +ATOM 68459 H2 TIP3 14731 -13.563 -2.136 -32.880 1.00 0.00 TIP3 H +ATOM 68460 OH2 TIP3 14732 -13.602 16.293 -46.632 1.00 0.00 TIP3 O +ATOM 68461 H1 TIP3 14732 -12.625 16.332 -46.602 1.00 0.00 TIP3 H +ATOM 68462 H2 TIP3 14732 -13.714 16.838 -47.424 1.00 0.00 TIP3 H +ATOM 68463 OH2 TIP3 14733 -20.009 10.875 -47.211 1.00 0.00 TIP3 O +ATOM 68464 H1 TIP3 14733 -19.055 10.849 -47.004 1.00 0.00 TIP3 H +ATOM 68465 H2 TIP3 14733 -20.037 10.216 -47.945 1.00 0.00 TIP3 H +ATOM 68466 OH2 TIP3 14734 -21.213 16.246 -42.193 1.00 0.00 TIP3 O +ATOM 68467 H1 TIP3 14734 -21.883 15.740 -42.720 1.00 0.00 TIP3 H +ATOM 68468 H2 TIP3 14734 -20.967 15.567 -41.540 1.00 0.00 TIP3 H +ATOM 68469 OH2 TIP3 14735 -20.425 14.370 -40.338 1.00 0.00 TIP3 O +ATOM 68470 H1 TIP3 14735 -20.829 13.515 -40.130 1.00 0.00 TIP3 H +ATOM 68471 H2 TIP3 14735 -20.185 14.700 -39.452 1.00 0.00 TIP3 H +ATOM 68472 OH2 TIP3 14736 -2.843 15.124 -37.427 1.00 0.00 TIP3 O +ATOM 68473 H1 TIP3 14736 -2.803 15.315 -36.474 1.00 0.00 TIP3 H +ATOM 68474 H2 TIP3 14736 -2.188 15.750 -37.759 1.00 0.00 TIP3 H +ATOM 68475 OH2 TIP3 14737 -3.303 14.739 -34.492 1.00 0.00 TIP3 O +ATOM 68476 H1 TIP3 14737 -3.782 13.986 -34.900 1.00 0.00 TIP3 H +ATOM 68477 H2 TIP3 14737 -2.854 14.293 -33.755 1.00 0.00 TIP3 H +ATOM 68478 OH2 TIP3 14738 -3.496 8.744 -44.165 1.00 0.00 TIP3 O +ATOM 68479 H1 TIP3 14738 -2.653 9.211 -44.150 1.00 0.00 TIP3 H +ATOM 68480 H2 TIP3 14738 -3.444 8.017 -43.529 1.00 0.00 TIP3 H +ATOM 68481 OH2 TIP3 14739 -3.177 6.787 -42.452 1.00 0.00 TIP3 O +ATOM 68482 H1 TIP3 14739 -3.980 6.412 -42.044 1.00 0.00 TIP3 H +ATOM 68483 H2 TIP3 14739 -2.613 7.001 -41.680 1.00 0.00 TIP3 H +ATOM 68484 OH2 TIP3 14740 -3.484 9.564 -37.522 1.00 0.00 TIP3 O +ATOM 68485 H1 TIP3 14740 -2.652 9.152 -37.817 1.00 0.00 TIP3 H +ATOM 68486 H2 TIP3 14740 -3.278 10.509 -37.644 1.00 0.00 TIP3 H +ATOM 68487 OH2 TIP3 14741 -4.886 12.483 -35.244 1.00 0.00 TIP3 O +ATOM 68488 H1 TIP3 14741 -5.563 12.792 -34.621 1.00 0.00 TIP3 H +ATOM 68489 H2 TIP3 14741 -5.430 12.072 -35.943 1.00 0.00 TIP3 H +ATOM 68490 OH2 TIP3 14742 -2.923 6.746 -46.084 1.00 0.00 TIP3 O +ATOM 68491 H1 TIP3 14742 -3.467 7.104 -46.823 1.00 0.00 TIP3 H +ATOM 68492 H2 TIP3 14742 -3.045 7.507 -45.473 1.00 0.00 TIP3 H +ATOM 68493 OH2 TIP3 14743 -4.482 3.917 -47.632 1.00 0.00 TIP3 O +ATOM 68494 H1 TIP3 14743 -4.444 4.593 -48.327 1.00 0.00 TIP3 H +ATOM 68495 H2 TIP3 14743 -4.732 3.108 -48.134 1.00 0.00 TIP3 H +ATOM 68496 OH2 TIP3 14744 -5.527 5.387 -41.957 1.00 0.00 TIP3 O +ATOM 68497 H1 TIP3 14744 -5.467 4.422 -41.884 1.00 0.00 TIP3 H +ATOM 68498 H2 TIP3 14744 -5.572 5.574 -40.999 1.00 0.00 TIP3 H +ATOM 68499 OH2 TIP3 14745 -20.361 7.462 -37.839 1.00 0.00 TIP3 O +ATOM 68500 H1 TIP3 14745 -20.215 7.361 -38.805 1.00 0.00 TIP3 H +ATOM 68501 H2 TIP3 14745 -19.468 7.245 -37.505 1.00 0.00 TIP3 H +ATOM 68502 OH2 TIP3 14746 -5.272 1.475 -48.360 1.00 0.00 TIP3 O +ATOM 68503 H1 TIP3 14746 -4.637 0.932 -47.862 1.00 0.00 TIP3 H +ATOM 68504 H2 TIP3 14746 -6.079 0.960 -48.348 1.00 0.00 TIP3 H +ATOM 68505 OH2 TIP3 14747 -5.819 2.912 -43.559 1.00 0.00 TIP3 O +ATOM 68506 H1 TIP3 14747 -5.493 2.017 -43.296 1.00 0.00 TIP3 H +ATOM 68507 H2 TIP3 14747 -5.039 3.412 -43.799 1.00 0.00 TIP3 H +ATOM 68508 OH2 TIP3 14748 -5.118 3.470 -37.983 1.00 0.00 TIP3 O +ATOM 68509 H1 TIP3 14748 -4.165 3.675 -38.102 1.00 0.00 TIP3 H +ATOM 68510 H2 TIP3 14748 -5.225 3.657 -37.033 1.00 0.00 TIP3 H +ATOM 68511 OH2 TIP3 14749 -5.021 4.209 -35.292 1.00 0.00 TIP3 O +ATOM 68512 H1 TIP3 14749 -5.846 4.532 -34.868 1.00 0.00 TIP3 H +ATOM 68513 H2 TIP3 14749 -4.509 5.042 -35.434 1.00 0.00 TIP3 H +ATOM 68514 OH2 TIP3 14750 -20.754 2.733 -31.681 1.00 0.00 TIP3 O +ATOM 68515 H1 TIP3 14750 -19.819 2.522 -31.478 1.00 0.00 TIP3 H +ATOM 68516 H2 TIP3 14750 -21.225 1.905 -31.442 1.00 0.00 TIP3 H +ATOM 68517 OH2 TIP3 14751 -5.244 0.308 -43.351 1.00 0.00 TIP3 O +ATOM 68518 H1 TIP3 14751 -4.800 -0.141 -42.589 1.00 0.00 TIP3 H +ATOM 68519 H2 TIP3 14751 -5.588 -0.458 -43.843 1.00 0.00 TIP3 H +ATOM 68520 OH2 TIP3 14752 -19.521 1.043 -38.759 1.00 0.00 TIP3 O +ATOM 68521 H1 TIP3 14752 -19.073 0.192 -38.573 1.00 0.00 TIP3 H +ATOM 68522 H2 TIP3 14752 -18.903 1.710 -38.421 1.00 0.00 TIP3 H +ATOM 68523 OH2 TIP3 14753 -21.281 4.070 -37.856 1.00 0.00 TIP3 O +ATOM 68524 H1 TIP3 14753 -20.652 3.793 -38.549 1.00 0.00 TIP3 H +ATOM 68525 H2 TIP3 14753 -20.788 4.835 -37.522 1.00 0.00 TIP3 H +ATOM 68526 OH2 TIP3 14754 -3.231 0.302 -46.897 1.00 0.00 TIP3 O +ATOM 68527 H1 TIP3 14754 -2.818 -0.451 -47.383 1.00 0.00 TIP3 H +ATOM 68528 H2 TIP3 14754 -2.465 0.896 -46.833 1.00 0.00 TIP3 H +ATOM 68529 OH2 TIP3 14755 -20.970 0.494 -43.662 1.00 0.00 TIP3 O +ATOM 68530 H1 TIP3 14755 -21.852 0.203 -43.947 1.00 0.00 TIP3 H +ATOM 68531 H2 TIP3 14755 -20.523 0.703 -44.502 1.00 0.00 TIP3 H +ATOM 68532 OH2 TIP3 14756 -6.156 15.202 -41.507 1.00 0.00 TIP3 O +ATOM 68533 H1 TIP3 14756 -5.699 14.994 -42.347 1.00 0.00 TIP3 H +ATOM 68534 H2 TIP3 14756 -5.561 15.835 -41.094 1.00 0.00 TIP3 H +ATOM 68535 OH2 TIP3 14757 -20.995 -1.100 -35.466 1.00 0.00 TIP3 O +ATOM 68536 H1 TIP3 14757 -21.614 -1.178 -34.721 1.00 0.00 TIP3 H +ATOM 68537 H2 TIP3 14757 -21.410 -0.392 -36.004 1.00 0.00 TIP3 H +ATOM 68538 OH2 TIP3 14758 -18.693 12.132 -31.302 1.00 0.00 TIP3 O +ATOM 68539 H1 TIP3 14758 -19.533 12.371 -31.734 1.00 0.00 TIP3 H +ATOM 68540 H2 TIP3 14758 -18.948 12.051 -30.379 1.00 0.00 TIP3 H +ATOM 68541 OH2 TIP3 14759 -15.819 13.171 -34.996 1.00 0.00 TIP3 O +ATOM 68542 H1 TIP3 14759 -16.085 14.067 -35.251 1.00 0.00 TIP3 H +ATOM 68543 H2 TIP3 14759 -14.884 13.212 -35.296 1.00 0.00 TIP3 H +ATOM 68544 OH2 TIP3 14760 -11.410 14.356 -32.288 1.00 0.00 TIP3 O +ATOM 68545 H1 TIP3 14760 -11.474 14.346 -31.294 1.00 0.00 TIP3 H +ATOM 68546 H2 TIP3 14760 -10.596 14.894 -32.344 1.00 0.00 TIP3 H +ATOM 68547 OH2 TIP3 14761 -9.195 15.960 -32.828 1.00 0.00 TIP3 O +ATOM 68548 H1 TIP3 14761 -8.502 15.309 -33.026 1.00 0.00 TIP3 H +ATOM 68549 H2 TIP3 14761 -8.909 16.286 -31.937 1.00 0.00 TIP3 H +ATOM 68550 OH2 TIP3 14762 -4.113 -1.524 -33.778 1.00 0.00 TIP3 O +ATOM 68551 H1 TIP3 14762 -5.017 -1.296 -34.022 1.00 0.00 TIP3 H +ATOM 68552 H2 TIP3 14762 -3.987 -2.399 -34.190 1.00 0.00 TIP3 H +ATOM 68553 OH2 TIP3 14763 -18.392 16.383 -35.048 1.00 0.00 TIP3 O +ATOM 68554 H1 TIP3 14763 -19.118 16.920 -35.409 1.00 0.00 TIP3 H +ATOM 68555 H2 TIP3 14763 -18.667 16.235 -34.134 1.00 0.00 TIP3 H +ATOM 68556 OH2 TIP3 14764 -15.890 16.010 -35.921 1.00 0.00 TIP3 O +ATOM 68557 H1 TIP3 14764 -16.793 16.159 -35.553 1.00 0.00 TIP3 H +ATOM 68558 H2 TIP3 14764 -15.966 16.537 -36.734 1.00 0.00 TIP3 H +ATOM 68559 OH2 TIP3 14765 -11.218 15.864 -36.807 1.00 0.00 TIP3 O +ATOM 68560 H1 TIP3 14765 -11.661 16.433 -37.459 1.00 0.00 TIP3 H +ATOM 68561 H2 TIP3 14765 -11.067 16.477 -36.060 1.00 0.00 TIP3 H +ATOM 68562 OH2 TIP3 14766 -8.953 14.629 -35.689 1.00 0.00 TIP3 O +ATOM 68563 H1 TIP3 14766 -9.752 14.942 -36.149 1.00 0.00 TIP3 H +ATOM 68564 H2 TIP3 14766 -8.399 15.421 -35.796 1.00 0.00 TIP3 H +ATOM 68565 OH2 TIP3 14767 -6.355 16.229 -35.533 1.00 0.00 TIP3 O +ATOM 68566 H1 TIP3 14767 -6.357 17.190 -35.764 1.00 0.00 TIP3 H +ATOM 68567 H2 TIP3 14767 -6.145 15.839 -36.403 1.00 0.00 TIP3 H +ATOM 68568 OH2 TIP3 14768 -18.913 15.041 -38.081 1.00 0.00 TIP3 O +ATOM 68569 H1 TIP3 14768 -19.003 14.559 -37.233 1.00 0.00 TIP3 H +ATOM 68570 H2 TIP3 14768 -18.096 14.646 -38.457 1.00 0.00 TIP3 H +ATOM 68571 OH2 TIP3 14769 -16.830 13.755 -39.421 1.00 0.00 TIP3 O +ATOM 68572 H1 TIP3 14769 -16.985 12.822 -39.168 1.00 0.00 TIP3 H +ATOM 68573 H2 TIP3 14769 -15.970 13.923 -38.985 1.00 0.00 TIP3 H +ATOM 68574 OH2 TIP3 14770 -14.221 14.240 -38.528 1.00 0.00 TIP3 O +ATOM 68575 H1 TIP3 14770 -14.082 13.311 -38.785 1.00 0.00 TIP3 H +ATOM 68576 H2 TIP3 14770 -14.188 14.183 -37.558 1.00 0.00 TIP3 H +ATOM 68577 OH2 TIP3 14771 -10.726 -0.174 -39.321 1.00 0.00 TIP3 O +ATOM 68578 H1 TIP3 14771 -11.500 -0.739 -39.146 1.00 0.00 TIP3 H +ATOM 68579 H2 TIP3 14771 -10.267 -0.657 -40.018 1.00 0.00 TIP3 H +ATOM 68580 OH2 TIP3 14772 -5.692 -2.049 -39.295 1.00 0.00 TIP3 O +ATOM 68581 H1 TIP3 14772 -5.058 -1.508 -39.840 1.00 0.00 TIP3 H +ATOM 68582 H2 TIP3 14772 -6.555 -1.717 -39.616 1.00 0.00 TIP3 H +ATOM 68583 OH2 TIP3 14773 -4.056 -0.845 -41.101 1.00 0.00 TIP3 O +ATOM 68584 H1 TIP3 14773 -3.350 -1.409 -41.497 1.00 0.00 TIP3 H +ATOM 68585 H2 TIP3 14773 -3.502 -0.047 -40.922 1.00 0.00 TIP3 H +ATOM 68586 OH2 TIP3 14774 -18.402 -1.473 -41.586 1.00 0.00 TIP3 O +ATOM 68587 H1 TIP3 14774 -19.199 -1.708 -42.099 1.00 0.00 TIP3 H +ATOM 68588 H2 TIP3 14774 -17.980 -2.359 -41.610 1.00 0.00 TIP3 H +ATOM 68589 OH2 TIP3 14775 -19.619 -1.656 -45.890 1.00 0.00 TIP3 O +ATOM 68590 H1 TIP3 14775 -19.152 -0.994 -46.412 1.00 0.00 TIP3 H +ATOM 68591 H2 TIP3 14775 -20.228 -1.175 -45.327 1.00 0.00 TIP3 H +ATOM 68592 OH2 TIP3 14776 -13.990 -1.583 -41.745 1.00 0.00 TIP3 O +ATOM 68593 H1 TIP3 14776 -13.095 -1.232 -41.868 1.00 0.00 TIP3 H +ATOM 68594 H2 TIP3 14776 -13.986 -1.797 -40.813 1.00 0.00 TIP3 H +ATOM 68595 OH2 TIP3 14777 -8.215 -1.577 -40.103 1.00 0.00 TIP3 O +ATOM 68596 H1 TIP3 14777 -8.246 -1.408 -41.055 1.00 0.00 TIP3 H +ATOM 68597 H2 TIP3 14777 -8.603 -2.483 -40.056 1.00 0.00 TIP3 H +ATOM 68598 OH2 TIP3 14778 -6.982 -1.530 -44.532 1.00 0.00 TIP3 O +ATOM 68599 H1 TIP3 14778 -7.696 -0.890 -44.443 1.00 0.00 TIP3 H +ATOM 68600 H2 TIP3 14778 -7.361 -2.359 -44.147 1.00 0.00 TIP3 H +ATOM 68601 OH2 TIP3 14779 -19.634 14.238 -44.889 1.00 0.00 TIP3 O +ATOM 68602 H1 TIP3 14779 -20.449 14.173 -45.435 1.00 0.00 TIP3 H +ATOM 68603 H2 TIP3 14779 -19.788 15.154 -44.601 1.00 0.00 TIP3 H +ATOM 68604 OH2 TIP3 14780 -17.794 0.316 -47.285 1.00 0.00 TIP3 O +ATOM 68605 H1 TIP3 14780 -17.410 -0.374 -47.869 1.00 0.00 TIP3 H +ATOM 68606 H2 TIP3 14780 -17.075 0.359 -46.634 1.00 0.00 TIP3 H +ATOM 68607 OH2 TIP3 14781 -12.773 0.430 -44.934 1.00 0.00 TIP3 O +ATOM 68608 H1 TIP3 14781 -12.587 -0.123 -44.157 1.00 0.00 TIP3 H +ATOM 68609 H2 TIP3 14781 -12.690 1.309 -44.503 1.00 0.00 TIP3 H +ATOM 68610 OH2 TIP3 14782 -10.887 15.649 -46.507 1.00 0.00 TIP3 O +ATOM 68611 H1 TIP3 14782 -9.914 15.698 -46.621 1.00 0.00 TIP3 H +ATOM 68612 H2 TIP3 14782 -11.064 15.002 -47.226 1.00 0.00 TIP3 H +ATOM 68613 OH2 TIP3 14783 -3.388 14.754 -44.173 1.00 0.00 TIP3 O +ATOM 68614 H1 TIP3 14783 -4.145 14.112 -44.278 1.00 0.00 TIP3 H +ATOM 68615 H2 TIP3 14783 -3.968 15.542 -44.243 1.00 0.00 TIP3 H +ATOM 68616 OH2 TIP3 14784 -18.525 -0.937 -32.166 1.00 0.00 TIP3 O +ATOM 68617 H1 TIP3 14784 -18.925 -1.692 -31.709 1.00 0.00 TIP3 H +ATOM 68618 H2 TIP3 14784 -17.633 -0.973 -31.748 1.00 0.00 TIP3 H +ATOM 68619 OH2 TIP3 14785 -16.596 -1.608 -30.480 1.00 0.00 TIP3 O +ATOM 68620 H1 TIP3 14785 -15.687 -1.875 -30.717 1.00 0.00 TIP3 H +ATOM 68621 H2 TIP3 14785 -16.892 -2.427 -30.046 1.00 0.00 TIP3 H +ATOM 68622 OH2 TIP3 14786 -18.068 15.149 -47.857 1.00 0.00 TIP3 O +ATOM 68623 H1 TIP3 14786 -18.244 15.590 -47.002 1.00 0.00 TIP3 H +ATOM 68624 H2 TIP3 14786 -17.128 14.876 -47.870 1.00 0.00 TIP3 H +ATOM 68625 OH2 TIP3 14787 -4.934 13.808 -31.690 1.00 0.00 TIP3 O +ATOM 68626 H1 TIP3 14787 -5.740 13.643 -32.220 1.00 0.00 TIP3 H +ATOM 68627 H2 TIP3 14787 -5.059 14.753 -31.474 1.00 0.00 TIP3 H +ATOM 68628 OH2 TIP3 14788 9.543 7.657 -41.745 1.00 0.00 TIP3 O +ATOM 68629 H1 TIP3 14788 9.479 8.633 -41.716 1.00 0.00 TIP3 H +ATOM 68630 H2 TIP3 14788 8.782 7.430 -42.306 1.00 0.00 TIP3 H +ATOM 68631 OH2 TIP3 14789 8.351 6.916 -38.212 1.00 0.00 TIP3 O +ATOM 68632 H1 TIP3 14789 8.360 6.288 -37.471 1.00 0.00 TIP3 H +ATOM 68633 H2 TIP3 14789 8.007 6.376 -38.946 1.00 0.00 TIP3 H +ATOM 68634 OH2 TIP3 14790 0.728 6.598 -36.615 1.00 0.00 TIP3 O +ATOM 68635 H1 TIP3 14790 0.841 5.867 -35.977 1.00 0.00 TIP3 H +ATOM 68636 H2 TIP3 14790 1.502 7.146 -36.414 1.00 0.00 TIP3 H +ATOM 68637 OH2 TIP3 14791 12.115 9.894 -39.878 1.00 0.00 TIP3 O +ATOM 68638 H1 TIP3 14791 11.670 9.157 -39.433 1.00 0.00 TIP3 H +ATOM 68639 H2 TIP3 14791 12.061 10.577 -39.187 1.00 0.00 TIP3 H +ATOM 68640 OH2 TIP3 14792 1.646 11.061 -38.212 1.00 0.00 TIP3 O +ATOM 68641 H1 TIP3 14792 1.352 10.165 -38.477 1.00 0.00 TIP3 H +ATOM 68642 H2 TIP3 14792 2.603 10.888 -38.159 1.00 0.00 TIP3 H +ATOM 68643 OH2 TIP3 14793 -1.467 4.786 -42.788 1.00 0.00 TIP3 O +ATOM 68644 H1 TIP3 14793 -2.008 5.575 -42.559 1.00 0.00 TIP3 H +ATOM 68645 H2 TIP3 14793 -2.142 4.323 -43.244 1.00 0.00 TIP3 H +ATOM 68646 OH2 TIP3 14794 -1.002 6.838 -40.533 1.00 0.00 TIP3 O +ATOM 68647 H1 TIP3 14794 -0.739 6.007 -40.078 1.00 0.00 TIP3 H +ATOM 68648 H2 TIP3 14794 -0.298 6.951 -41.186 1.00 0.00 TIP3 H +ATOM 68649 OH2 TIP3 14795 9.180 15.043 -39.654 1.00 0.00 TIP3 O +ATOM 68650 H1 TIP3 14795 9.824 14.363 -39.973 1.00 0.00 TIP3 H +ATOM 68651 H2 TIP3 14795 8.924 14.638 -38.824 1.00 0.00 TIP3 H +ATOM 68652 OH2 TIP3 14796 6.757 9.303 -37.707 1.00 0.00 TIP3 O +ATOM 68653 H1 TIP3 14796 7.072 8.662 -38.361 1.00 0.00 TIP3 H +ATOM 68654 H2 TIP3 14796 7.582 9.451 -37.203 1.00 0.00 TIP3 H +ATOM 68655 OH2 TIP3 14797 15.464 1.065 -37.039 1.00 0.00 TIP3 O +ATOM 68656 H1 TIP3 14797 15.666 1.772 -36.393 1.00 0.00 TIP3 H +ATOM 68657 H2 TIP3 14797 15.964 1.372 -37.819 1.00 0.00 TIP3 H +ATOM 68658 OH2 TIP3 14798 9.882 3.851 -37.324 1.00 0.00 TIP3 O +ATOM 68659 H1 TIP3 14798 10.067 2.901 -37.389 1.00 0.00 TIP3 H +ATOM 68660 H2 TIP3 14798 9.806 3.945 -38.293 1.00 0.00 TIP3 H +ATOM 68661 OH2 TIP3 14799 3.025 1.954 -40.042 1.00 0.00 TIP3 O +ATOM 68662 H1 TIP3 14799 2.895 2.814 -40.471 1.00 0.00 TIP3 H +ATOM 68663 H2 TIP3 14799 2.509 1.294 -40.559 1.00 0.00 TIP3 H +ATOM 68664 OH2 TIP3 14800 10.866 1.891 -42.244 1.00 0.00 TIP3 O +ATOM 68665 H1 TIP3 14800 11.149 1.642 -41.330 1.00 0.00 TIP3 H +ATOM 68666 H2 TIP3 14800 11.476 2.608 -42.424 1.00 0.00 TIP3 H +ATOM 68667 OH2 TIP3 14801 -0.263 4.402 -39.496 1.00 0.00 TIP3 O +ATOM 68668 H1 TIP3 14801 0.245 3.780 -38.944 1.00 0.00 TIP3 H +ATOM 68669 H2 TIP3 14801 -0.326 3.933 -40.337 1.00 0.00 TIP3 H +ATOM 68670 OH2 TIP3 14802 4.805 5.825 -40.137 1.00 0.00 TIP3 O +ATOM 68671 H1 TIP3 14802 5.490 5.244 -39.749 1.00 0.00 TIP3 H +ATOM 68672 H2 TIP3 14802 4.289 5.189 -40.661 1.00 0.00 TIP3 H +ATOM 68673 OH2 TIP3 14803 15.658 2.332 -34.571 1.00 0.00 TIP3 O +ATOM 68674 H1 TIP3 14803 15.279 3.217 -34.817 1.00 0.00 TIP3 H +ATOM 68675 H2 TIP3 14803 15.951 2.521 -33.657 1.00 0.00 TIP3 H +ATOM 68676 OH2 TIP3 14804 2.049 0.921 -36.145 1.00 0.00 TIP3 O +ATOM 68677 H1 TIP3 14804 1.651 1.317 -36.941 1.00 0.00 TIP3 H +ATOM 68678 H2 TIP3 14804 1.314 0.987 -35.502 1.00 0.00 TIP3 H +ATOM 68679 OH2 TIP3 14805 9.192 10.233 -42.626 1.00 0.00 TIP3 O +ATOM 68680 H1 TIP3 14805 8.954 9.981 -43.533 1.00 0.00 TIP3 H +ATOM 68681 H2 TIP3 14805 8.907 11.172 -42.575 1.00 0.00 TIP3 H +ATOM 68682 OH2 TIP3 14806 4.433 8.404 -36.021 1.00 0.00 TIP3 O +ATOM 68683 H1 TIP3 14806 3.768 9.034 -35.660 1.00 0.00 TIP3 H +ATOM 68684 H2 TIP3 14806 5.154 9.011 -36.246 1.00 0.00 TIP3 H +ATOM 68685 OH2 TIP3 14807 13.220 0.970 -39.853 1.00 0.00 TIP3 O +ATOM 68686 H1 TIP3 14807 12.354 0.668 -39.519 1.00 0.00 TIP3 H +ATOM 68687 H2 TIP3 14807 13.313 1.773 -39.326 1.00 0.00 TIP3 H +ATOM 68688 OH2 TIP3 14808 1.448 2.727 -38.081 1.00 0.00 TIP3 O +ATOM 68689 H1 TIP3 14808 2.164 3.302 -37.725 1.00 0.00 TIP3 H +ATOM 68690 H2 TIP3 14808 1.928 2.213 -38.766 1.00 0.00 TIP3 H +ATOM 68691 OH2 TIP3 14809 2.961 10.413 -35.098 1.00 0.00 TIP3 O +ATOM 68692 H1 TIP3 14809 2.882 11.318 -35.454 1.00 0.00 TIP3 H +ATOM 68693 H2 TIP3 14809 2.052 10.307 -34.729 1.00 0.00 TIP3 H +ATOM 68694 OH2 TIP3 14810 -0.991 9.983 -44.380 1.00 0.00 TIP3 O +ATOM 68695 H1 TIP3 14810 -1.320 10.365 -45.214 1.00 0.00 TIP3 H +ATOM 68696 H2 TIP3 14810 -0.968 10.775 -43.810 1.00 0.00 TIP3 H +ATOM 68697 OH2 TIP3 14811 12.598 11.713 -37.589 1.00 0.00 TIP3 O +ATOM 68698 H1 TIP3 14811 11.628 11.809 -37.445 1.00 0.00 TIP3 H +ATOM 68699 H2 TIP3 14811 12.827 12.642 -37.768 1.00 0.00 TIP3 H +ATOM 68700 OH2 TIP3 14812 12.648 -0.045 -36.663 1.00 0.00 TIP3 O +ATOM 68701 H1 TIP3 14812 11.886 0.573 -36.619 1.00 0.00 TIP3 H +ATOM 68702 H2 TIP3 14812 13.335 0.429 -37.157 1.00 0.00 TIP3 H +ATOM 68703 OH2 TIP3 14813 5.801 -1.874 -38.781 1.00 0.00 TIP3 O +ATOM 68704 H1 TIP3 14813 5.711 -2.841 -38.777 1.00 0.00 TIP3 H +ATOM 68705 H2 TIP3 14813 4.942 -1.597 -38.402 1.00 0.00 TIP3 H +ATOM 68706 OH2 TIP3 14814 10.828 13.495 -40.976 1.00 0.00 TIP3 O +ATOM 68707 H1 TIP3 14814 11.210 12.755 -41.492 1.00 0.00 TIP3 H +ATOM 68708 H2 TIP3 14814 11.350 14.245 -41.339 1.00 0.00 TIP3 H +ATOM 68709 OH2 TIP3 14815 12.091 11.401 -42.428 1.00 0.00 TIP3 O +ATOM 68710 H1 TIP3 14815 11.787 10.733 -43.072 1.00 0.00 TIP3 H +ATOM 68711 H2 TIP3 14815 12.055 10.893 -41.598 1.00 0.00 TIP3 H +ATOM 68712 OH2 TIP3 14816 13.703 10.038 -33.957 1.00 0.00 TIP3 O +ATOM 68713 H1 TIP3 14816 13.802 9.344 -34.647 1.00 0.00 TIP3 H +ATOM 68714 H2 TIP3 14816 13.893 10.851 -34.454 1.00 0.00 TIP3 H +ATOM 68715 OH2 TIP3 14817 8.178 6.876 -44.210 1.00 0.00 TIP3 O +ATOM 68716 H1 TIP3 14817 7.498 7.473 -44.566 1.00 0.00 TIP3 H +ATOM 68717 H2 TIP3 14817 8.906 6.973 -44.850 1.00 0.00 TIP3 H +ATOM 68718 OH2 TIP3 14818 8.288 5.485 -47.196 1.00 0.00 TIP3 O +ATOM 68719 H1 TIP3 14818 8.986 5.485 -46.516 1.00 0.00 TIP3 H +ATOM 68720 H2 TIP3 14818 8.571 4.728 -47.719 1.00 0.00 TIP3 H +ATOM 68721 OH2 TIP3 14819 15.574 6.333 -36.002 1.00 0.00 TIP3 O +ATOM 68722 H1 TIP3 14819 14.923 7.056 -35.903 1.00 0.00 TIP3 H +ATOM 68723 H2 TIP3 14819 16.095 6.642 -36.757 1.00 0.00 TIP3 H +ATOM 68724 OH2 TIP3 14820 11.657 7.066 -43.282 1.00 0.00 TIP3 O +ATOM 68725 H1 TIP3 14820 10.918 7.332 -42.685 1.00 0.00 TIP3 H +ATOM 68726 H2 TIP3 14820 12.145 6.433 -42.726 1.00 0.00 TIP3 H +ATOM 68727 OH2 TIP3 14821 11.635 5.261 -34.122 1.00 0.00 TIP3 O +ATOM 68728 H1 TIP3 14821 11.550 6.085 -33.610 1.00 0.00 TIP3 H +ATOM 68729 H2 TIP3 14821 10.979 5.476 -34.817 1.00 0.00 TIP3 H +ATOM 68730 OH2 TIP3 14822 3.245 7.798 -41.336 1.00 0.00 TIP3 O +ATOM 68731 H1 TIP3 14822 2.932 7.413 -42.192 1.00 0.00 TIP3 H +ATOM 68732 H2 TIP3 14822 3.863 7.108 -41.009 1.00 0.00 TIP3 H +ATOM 68733 OH2 TIP3 14823 4.526 11.112 -38.658 1.00 0.00 TIP3 O +ATOM 68734 H1 TIP3 14823 4.558 10.640 -39.502 1.00 0.00 TIP3 H +ATOM 68735 H2 TIP3 14823 5.337 10.777 -38.228 1.00 0.00 TIP3 H +ATOM 68736 OH2 TIP3 14824 3.552 6.504 -37.694 1.00 0.00 TIP3 O +ATOM 68737 H1 TIP3 14824 4.085 6.590 -38.505 1.00 0.00 TIP3 H +ATOM 68738 H2 TIP3 14824 3.958 7.177 -37.099 1.00 0.00 TIP3 H +ATOM 68739 OH2 TIP3 14825 10.020 12.090 -36.965 1.00 0.00 TIP3 O +ATOM 68740 H1 TIP3 14825 9.722 12.725 -36.303 1.00 0.00 TIP3 H +ATOM 68741 H2 TIP3 14825 9.770 11.232 -36.551 1.00 0.00 TIP3 H +ATOM 68742 OH2 TIP3 14826 4.529 10.954 -32.949 1.00 0.00 TIP3 O +ATOM 68743 H1 TIP3 14826 4.045 11.654 -32.454 1.00 0.00 TIP3 H +ATOM 68744 H2 TIP3 14826 3.894 10.730 -33.667 1.00 0.00 TIP3 H +ATOM 68745 OH2 TIP3 14827 10.528 6.357 -45.648 1.00 0.00 TIP3 O +ATOM 68746 H1 TIP3 14827 11.076 6.516 -44.838 1.00 0.00 TIP3 H +ATOM 68747 H2 TIP3 14827 11.003 6.842 -46.371 1.00 0.00 TIP3 H +ATOM 68748 OH2 TIP3 14828 1.404 7.151 -33.833 1.00 0.00 TIP3 O +ATOM 68749 H1 TIP3 14828 1.510 7.728 -33.071 1.00 0.00 TIP3 H +ATOM 68750 H2 TIP3 14828 0.469 7.194 -34.036 1.00 0.00 TIP3 H +ATOM 68751 OH2 TIP3 14829 8.227 13.035 -42.151 1.00 0.00 TIP3 O +ATOM 68752 H1 TIP3 14829 8.631 13.337 -41.328 1.00 0.00 TIP3 H +ATOM 68753 H2 TIP3 14829 7.671 13.779 -42.408 1.00 0.00 TIP3 H +ATOM 68754 OH2 TIP3 14830 2.763 12.795 -32.325 1.00 0.00 TIP3 O +ATOM 68755 H1 TIP3 14830 2.688 12.918 -33.286 1.00 0.00 TIP3 H +ATOM 68756 H2 TIP3 14830 1.882 12.946 -31.976 1.00 0.00 TIP3 H +ATOM 68757 OH2 TIP3 14831 14.305 -1.893 -45.628 1.00 0.00 TIP3 O +ATOM 68758 H1 TIP3 14831 13.332 -1.975 -45.507 1.00 0.00 TIP3 H +ATOM 68759 H2 TIP3 14831 14.415 -1.088 -46.145 1.00 0.00 TIP3 H +ATOM 68760 OH2 TIP3 14832 2.201 6.715 -43.708 1.00 0.00 TIP3 O +ATOM 68761 H1 TIP3 14832 1.937 7.531 -44.192 1.00 0.00 TIP3 H +ATOM 68762 H2 TIP3 14832 1.530 6.106 -44.012 1.00 0.00 TIP3 H +ATOM 68763 OH2 TIP3 14833 15.356 12.410 -47.332 1.00 0.00 TIP3 O +ATOM 68764 H1 TIP3 14833 15.560 13.343 -47.171 1.00 0.00 TIP3 H +ATOM 68765 H2 TIP3 14833 16.256 12.033 -47.311 1.00 0.00 TIP3 H +ATOM 68766 OH2 TIP3 14834 -1.933 11.965 -38.082 1.00 0.00 TIP3 O +ATOM 68767 H1 TIP3 14834 -0.977 11.830 -38.066 1.00 0.00 TIP3 H +ATOM 68768 H2 TIP3 14834 -2.033 12.749 -37.527 1.00 0.00 TIP3 H +ATOM 68769 OH2 TIP3 14835 16.292 12.649 -32.357 1.00 0.00 TIP3 O +ATOM 68770 H1 TIP3 14835 16.142 11.692 -32.388 1.00 0.00 TIP3 H +ATOM 68771 H2 TIP3 14835 15.418 12.915 -31.981 1.00 0.00 TIP3 H +ATOM 68772 OH2 TIP3 14836 7.238 12.174 -33.500 1.00 0.00 TIP3 O +ATOM 68773 H1 TIP3 14836 7.299 13.008 -32.979 1.00 0.00 TIP3 H +ATOM 68774 H2 TIP3 14836 6.335 11.852 -33.298 1.00 0.00 TIP3 H +ATOM 68775 OH2 TIP3 14837 7.720 15.919 -43.747 1.00 0.00 TIP3 O +ATOM 68776 H1 TIP3 14837 7.618 15.878 -44.717 1.00 0.00 TIP3 H +ATOM 68777 H2 TIP3 14837 7.707 16.876 -43.555 1.00 0.00 TIP3 H +ATOM 68778 OH2 TIP3 14838 1.368 14.624 -41.886 1.00 0.00 TIP3 O +ATOM 68779 H1 TIP3 14838 1.434 14.351 -40.947 1.00 0.00 TIP3 H +ATOM 68780 H2 TIP3 14838 0.441 14.420 -42.098 1.00 0.00 TIP3 H +ATOM 68781 OH2 TIP3 14839 10.772 15.144 -46.745 1.00 0.00 TIP3 O +ATOM 68782 H1 TIP3 14839 11.240 14.389 -47.184 1.00 0.00 TIP3 H +ATOM 68783 H2 TIP3 14839 10.814 14.894 -45.801 1.00 0.00 TIP3 H +ATOM 68784 OH2 TIP3 14840 10.457 15.075 -43.928 1.00 0.00 TIP3 O +ATOM 68785 H1 TIP3 14840 9.490 15.160 -43.800 1.00 0.00 TIP3 H +ATOM 68786 H2 TIP3 14840 10.656 14.311 -43.369 1.00 0.00 TIP3 H +ATOM 68787 OH2 TIP3 14841 13.343 4.020 -31.831 1.00 0.00 TIP3 O +ATOM 68788 H1 TIP3 14841 12.994 4.614 -32.522 1.00 0.00 TIP3 H +ATOM 68789 H2 TIP3 14841 13.433 3.167 -32.251 1.00 0.00 TIP3 H +ATOM 68790 OH2 TIP3 14842 0.598 10.453 -34.016 1.00 0.00 TIP3 O +ATOM 68791 H1 TIP3 14842 0.776 10.171 -33.103 1.00 0.00 TIP3 H +ATOM 68792 H2 TIP3 14842 -0.320 10.138 -34.123 1.00 0.00 TIP3 H +ATOM 68793 OH2 TIP3 14843 3.439 -0.609 -38.251 1.00 0.00 TIP3 O +ATOM 68794 H1 TIP3 14843 2.601 -1.121 -38.296 1.00 0.00 TIP3 H +ATOM 68795 H2 TIP3 14843 3.227 -0.190 -37.404 1.00 0.00 TIP3 H +ATOM 68796 OH2 TIP3 14844 7.888 -1.399 -34.572 1.00 0.00 TIP3 O +ATOM 68797 H1 TIP3 14844 8.269 -1.739 -33.754 1.00 0.00 TIP3 H +ATOM 68798 H2 TIP3 14844 6.917 -1.424 -34.395 1.00 0.00 TIP3 H +ATOM 68799 OH2 TIP3 14845 12.000 7.341 -47.703 1.00 0.00 TIP3 O +ATOM 68800 H1 TIP3 14845 11.861 7.272 -48.671 1.00 0.00 TIP3 H +ATOM 68801 H2 TIP3 14845 12.824 7.844 -47.723 1.00 0.00 TIP3 H +ATOM 68802 OH2 TIP3 14846 7.563 1.262 -47.307 1.00 0.00 TIP3 O +ATOM 68803 H1 TIP3 14846 7.274 1.199 -46.388 1.00 0.00 TIP3 H +ATOM 68804 H2 TIP3 14846 7.225 0.393 -47.595 1.00 0.00 TIP3 H +ATOM 68805 OH2 TIP3 14847 3.359 3.987 -36.682 1.00 0.00 TIP3 O +ATOM 68806 H1 TIP3 14847 2.629 3.990 -36.042 1.00 0.00 TIP3 H +ATOM 68807 H2 TIP3 14847 3.342 4.907 -37.035 1.00 0.00 TIP3 H +ATOM 68808 OH2 TIP3 14848 3.359 4.109 -41.820 1.00 0.00 TIP3 O +ATOM 68809 H1 TIP3 14848 2.387 3.939 -41.895 1.00 0.00 TIP3 H +ATOM 68810 H2 TIP3 14848 3.624 4.034 -42.757 1.00 0.00 TIP3 H +ATOM 68811 OH2 TIP3 14849 8.804 4.607 -43.066 1.00 0.00 TIP3 O +ATOM 68812 H1 TIP3 14849 8.482 5.461 -43.433 1.00 0.00 TIP3 H +ATOM 68813 H2 TIP3 14849 9.520 4.401 -43.695 1.00 0.00 TIP3 H +ATOM 68814 OH2 TIP3 14850 9.788 4.523 -40.323 1.00 0.00 TIP3 O +ATOM 68815 H1 TIP3 14850 9.519 4.770 -41.221 1.00 0.00 TIP3 H +ATOM 68816 H2 TIP3 14850 9.902 3.545 -40.444 1.00 0.00 TIP3 H +ATOM 68817 OH2 TIP3 14851 0.973 4.237 -35.000 1.00 0.00 TIP3 O +ATOM 68818 H1 TIP3 14851 1.061 4.601 -34.103 1.00 0.00 TIP3 H +ATOM 68819 H2 TIP3 14851 0.586 3.357 -34.840 1.00 0.00 TIP3 H +ATOM 68820 OH2 TIP3 14852 4.333 1.582 -48.145 1.00 0.00 TIP3 O +ATOM 68821 H1 TIP3 14852 3.827 1.187 -47.408 1.00 0.00 TIP3 H +ATOM 68822 H2 TIP3 14852 3.651 2.052 -48.649 1.00 0.00 TIP3 H +ATOM 68823 OH2 TIP3 14853 -2.221 0.988 -41.088 1.00 0.00 TIP3 O +ATOM 68824 H1 TIP3 14853 -1.643 1.198 -40.321 1.00 0.00 TIP3 H +ATOM 68825 H2 TIP3 14853 -1.628 0.711 -41.799 1.00 0.00 TIP3 H +ATOM 68826 OH2 TIP3 14854 -1.163 2.070 -45.739 1.00 0.00 TIP3 O +ATOM 68827 H1 TIP3 14854 -0.487 2.528 -46.282 1.00 0.00 TIP3 H +ATOM 68828 H2 TIP3 14854 -1.753 2.810 -45.547 1.00 0.00 TIP3 H +ATOM 68829 OH2 TIP3 14855 9.010 5.692 -35.629 1.00 0.00 TIP3 O +ATOM 68830 H1 TIP3 14855 9.425 5.014 -36.211 1.00 0.00 TIP3 H +ATOM 68831 H2 TIP3 14855 8.556 5.116 -34.984 1.00 0.00 TIP3 H +ATOM 68832 OH2 TIP3 14856 6.076 1.705 -40.617 1.00 0.00 TIP3 O +ATOM 68833 H1 TIP3 14856 5.212 1.617 -40.196 1.00 0.00 TIP3 H +ATOM 68834 H2 TIP3 14856 6.636 1.320 -39.915 1.00 0.00 TIP3 H +ATOM 68835 OH2 TIP3 14857 0.816 3.146 -42.003 1.00 0.00 TIP3 O +ATOM 68836 H1 TIP3 14857 -0.080 3.410 -42.290 1.00 0.00 TIP3 H +ATOM 68837 H2 TIP3 14857 0.874 2.243 -42.374 1.00 0.00 TIP3 H +ATOM 68838 OH2 TIP3 14858 4.381 3.337 -44.307 1.00 0.00 TIP3 O +ATOM 68839 H1 TIP3 14858 5.349 3.455 -44.268 1.00 0.00 TIP3 H +ATOM 68840 H2 TIP3 14858 4.072 3.938 -45.015 1.00 0.00 TIP3 H +ATOM 68841 OH2 TIP3 14859 10.026 0.341 -36.934 1.00 0.00 TIP3 O +ATOM 68842 H1 TIP3 14859 9.357 0.984 -36.739 1.00 0.00 TIP3 H +ATOM 68843 H2 TIP3 14859 10.029 0.474 -37.919 1.00 0.00 TIP3 H +ATOM 68844 OH2 TIP3 14860 3.094 4.347 -46.700 1.00 0.00 TIP3 O +ATOM 68845 H1 TIP3 14860 2.510 4.019 -47.409 1.00 0.00 TIP3 H +ATOM 68846 H2 TIP3 14860 3.862 4.646 -47.218 1.00 0.00 TIP3 H +ATOM 68847 OH2 TIP3 14861 13.482 16.633 -31.161 1.00 0.00 TIP3 O +ATOM 68848 H1 TIP3 14861 13.675 16.802 -32.104 1.00 0.00 TIP3 H +ATOM 68849 H2 TIP3 14861 14.384 16.781 -30.835 1.00 0.00 TIP3 H +ATOM 68850 OH2 TIP3 14862 7.044 4.323 -38.997 1.00 0.00 TIP3 O +ATOM 68851 H1 TIP3 14862 7.791 3.913 -39.455 1.00 0.00 TIP3 H +ATOM 68852 H2 TIP3 14862 7.048 3.837 -38.162 1.00 0.00 TIP3 H +ATOM 68853 OH2 TIP3 14863 2.574 0.210 -42.235 1.00 0.00 TIP3 O +ATOM 68854 H1 TIP3 14863 1.742 -0.301 -42.387 1.00 0.00 TIP3 H +ATOM 68855 H2 TIP3 14863 2.758 0.267 -43.182 1.00 0.00 TIP3 H +ATOM 68856 OH2 TIP3 14864 5.753 2.685 -36.491 1.00 0.00 TIP3 O +ATOM 68857 H1 TIP3 14864 4.949 3.243 -36.457 1.00 0.00 TIP3 H +ATOM 68858 H2 TIP3 14864 6.349 3.115 -35.854 1.00 0.00 TIP3 H +ATOM 68859 OH2 TIP3 14865 6.382 8.941 -44.800 1.00 0.00 TIP3 O +ATOM 68860 H1 TIP3 14865 5.581 8.481 -45.144 1.00 0.00 TIP3 H +ATOM 68861 H2 TIP3 14865 6.127 9.115 -43.871 1.00 0.00 TIP3 H +ATOM 68862 OH2 TIP3 14866 13.631 8.210 -36.017 1.00 0.00 TIP3 O +ATOM 68863 H1 TIP3 14866 14.160 8.683 -36.682 1.00 0.00 TIP3 H +ATOM 68864 H2 TIP3 14866 12.754 8.186 -36.454 1.00 0.00 TIP3 H +ATOM 68865 OH2 TIP3 14867 10.211 1.765 -46.711 1.00 0.00 TIP3 O +ATOM 68866 H1 TIP3 14867 9.252 1.927 -46.764 1.00 0.00 TIP3 H +ATOM 68867 H2 TIP3 14867 10.556 2.580 -46.285 1.00 0.00 TIP3 H +ATOM 68868 OH2 TIP3 14868 7.904 9.285 -33.579 1.00 0.00 TIP3 O +ATOM 68869 H1 TIP3 14868 7.526 8.811 -32.831 1.00 0.00 TIP3 H +ATOM 68870 H2 TIP3 14868 7.556 10.171 -33.437 1.00 0.00 TIP3 H +ATOM 68871 OH2 TIP3 14869 10.934 3.713 -45.071 1.00 0.00 TIP3 O +ATOM 68872 H1 TIP3 14869 11.774 3.555 -44.577 1.00 0.00 TIP3 H +ATOM 68873 H2 TIP3 14869 11.098 4.545 -45.552 1.00 0.00 TIP3 H +ATOM 68874 OH2 TIP3 14870 1.525 8.371 -39.018 1.00 0.00 TIP3 O +ATOM 68875 H1 TIP3 14870 2.133 8.265 -39.772 1.00 0.00 TIP3 H +ATOM 68876 H2 TIP3 14870 1.582 7.506 -38.577 1.00 0.00 TIP3 H +ATOM 68877 OH2 TIP3 14871 8.475 10.402 -45.731 1.00 0.00 TIP3 O +ATOM 68878 H1 TIP3 14871 8.121 11.271 -45.449 1.00 0.00 TIP3 H +ATOM 68879 H2 TIP3 14871 7.730 9.793 -45.553 1.00 0.00 TIP3 H +ATOM 68880 OH2 TIP3 14872 10.207 11.671 -33.590 1.00 0.00 TIP3 O +ATOM 68881 H1 TIP3 14872 9.285 11.847 -33.844 1.00 0.00 TIP3 H +ATOM 68882 H2 TIP3 14872 10.156 11.977 -32.663 1.00 0.00 TIP3 H +ATOM 68883 OH2 TIP3 14873 15.900 3.879 -45.250 1.00 0.00 TIP3 O +ATOM 68884 H1 TIP3 14873 15.317 3.542 -45.967 1.00 0.00 TIP3 H +ATOM 68885 H2 TIP3 14873 15.926 4.827 -45.508 1.00 0.00 TIP3 H +ATOM 68886 OH2 TIP3 14874 15.851 9.703 -32.402 1.00 0.00 TIP3 O +ATOM 68887 H1 TIP3 14874 14.937 9.874 -32.745 1.00 0.00 TIP3 H +ATOM 68888 H2 TIP3 14874 16.363 9.601 -33.232 1.00 0.00 TIP3 H +ATOM 68889 OH2 TIP3 14875 14.196 12.598 -44.829 1.00 0.00 TIP3 O +ATOM 68890 H1 TIP3 14875 13.715 11.808 -44.559 1.00 0.00 TIP3 H +ATOM 68891 H2 TIP3 14875 14.454 12.411 -45.752 1.00 0.00 TIP3 H +ATOM 68892 OH2 TIP3 14876 11.383 7.502 -37.750 1.00 0.00 TIP3 O +ATOM 68893 H1 TIP3 14876 10.448 7.256 -37.830 1.00 0.00 TIP3 H +ATOM 68894 H2 TIP3 14876 11.804 6.735 -38.178 1.00 0.00 TIP3 H +ATOM 68895 OH2 TIP3 14877 3.880 11.832 -41.615 1.00 0.00 TIP3 O +ATOM 68896 H1 TIP3 14877 4.348 12.661 -41.822 1.00 0.00 TIP3 H +ATOM 68897 H2 TIP3 14877 3.002 12.038 -41.966 1.00 0.00 TIP3 H +ATOM 68898 OH2 TIP3 14878 -0.333 6.609 -47.029 1.00 0.00 TIP3 O +ATOM 68899 H1 TIP3 14878 0.200 7.301 -46.606 1.00 0.00 TIP3 H +ATOM 68900 H2 TIP3 14878 -1.247 6.922 -46.853 1.00 0.00 TIP3 H +ATOM 68901 OH2 TIP3 14879 5.260 9.491 -42.155 1.00 0.00 TIP3 O +ATOM 68902 H1 TIP3 14879 4.919 10.397 -42.024 1.00 0.00 TIP3 H +ATOM 68903 H2 TIP3 14879 4.596 8.962 -41.669 1.00 0.00 TIP3 H +ATOM 68904 OH2 TIP3 14880 5.733 13.671 -35.656 1.00 0.00 TIP3 O +ATOM 68905 H1 TIP3 14880 6.227 14.440 -35.977 1.00 0.00 TIP3 H +ATOM 68906 H2 TIP3 14880 6.371 13.297 -35.024 1.00 0.00 TIP3 H +ATOM 68907 OH2 TIP3 14881 3.985 14.437 -42.586 1.00 0.00 TIP3 O +ATOM 68908 H1 TIP3 14881 3.018 14.567 -42.424 1.00 0.00 TIP3 H +ATOM 68909 H2 TIP3 14881 4.344 15.287 -42.269 1.00 0.00 TIP3 H +ATOM 68910 OH2 TIP3 14882 9.213 9.645 -36.095 1.00 0.00 TIP3 O +ATOM 68911 H1 TIP3 14882 8.958 9.472 -35.161 1.00 0.00 TIP3 H +ATOM 68912 H2 TIP3 14882 9.899 8.971 -36.236 1.00 0.00 TIP3 H +ATOM 68913 OH2 TIP3 14883 11.664 10.809 -46.927 1.00 0.00 TIP3 O +ATOM 68914 H1 TIP3 14883 11.931 10.231 -46.191 1.00 0.00 TIP3 H +ATOM 68915 H2 TIP3 14883 10.727 10.562 -46.986 1.00 0.00 TIP3 H +ATOM 68916 OH2 TIP3 14884 12.098 14.220 -33.628 1.00 0.00 TIP3 O +ATOM 68917 H1 TIP3 14884 11.373 13.742 -34.070 1.00 0.00 TIP3 H +ATOM 68918 H2 TIP3 14884 12.257 14.926 -34.290 1.00 0.00 TIP3 H +ATOM 68919 OH2 TIP3 14885 16.052 15.088 -46.744 1.00 0.00 TIP3 O +ATOM 68920 H1 TIP3 14885 16.733 15.755 -46.956 1.00 0.00 TIP3 H +ATOM 68921 H2 TIP3 14885 15.328 15.688 -46.459 1.00 0.00 TIP3 H +ATOM 68922 OH2 TIP3 14886 0.128 1.574 -34.121 1.00 0.00 TIP3 O +ATOM 68923 H1 TIP3 14886 -0.802 1.799 -34.309 1.00 0.00 TIP3 H +ATOM 68924 H2 TIP3 14886 0.062 0.647 -33.850 1.00 0.00 TIP3 H +ATOM 68925 OH2 TIP3 14887 12.363 9.370 -44.678 1.00 0.00 TIP3 O +ATOM 68926 H1 TIP3 14887 12.159 8.551 -44.179 1.00 0.00 TIP3 H +ATOM 68927 H2 TIP3 14887 13.336 9.368 -44.629 1.00 0.00 TIP3 H +ATOM 68928 OH2 TIP3 14888 -0.249 13.242 -35.769 1.00 0.00 TIP3 O +ATOM 68929 H1 TIP3 14888 0.118 12.348 -35.778 1.00 0.00 TIP3 H +ATOM 68930 H2 TIP3 14888 0.008 13.584 -34.905 1.00 0.00 TIP3 H +ATOM 68931 OH2 TIP3 14889 5.743 11.838 -48.507 1.00 0.00 TIP3 O +ATOM 68932 H1 TIP3 14889 5.876 11.071 -49.090 1.00 0.00 TIP3 H +ATOM 68933 H2 TIP3 14889 5.264 11.396 -47.771 1.00 0.00 TIP3 H +ATOM 68934 OH2 TIP3 14890 4.457 11.340 -46.023 1.00 0.00 TIP3 O +ATOM 68935 H1 TIP3 14890 4.821 10.816 -45.297 1.00 0.00 TIP3 H +ATOM 68936 H2 TIP3 14890 4.598 12.259 -45.698 1.00 0.00 TIP3 H +ATOM 68937 OH2 TIP3 14891 1.079 8.550 -45.504 1.00 0.00 TIP3 O +ATOM 68938 H1 TIP3 14891 0.283 8.959 -45.079 1.00 0.00 TIP3 H +ATOM 68939 H2 TIP3 14891 1.541 9.331 -45.864 1.00 0.00 TIP3 H +ATOM 68940 OH2 TIP3 14892 9.492 0.845 -44.199 1.00 0.00 TIP3 O +ATOM 68941 H1 TIP3 14892 9.823 1.259 -45.009 1.00 0.00 TIP3 H +ATOM 68942 H2 TIP3 14892 10.178 1.176 -43.568 1.00 0.00 TIP3 H +ATOM 68943 OH2 TIP3 14893 7.307 12.981 -45.365 1.00 0.00 TIP3 O +ATOM 68944 H1 TIP3 14893 6.485 13.509 -45.273 1.00 0.00 TIP3 H +ATOM 68945 H2 TIP3 14893 7.849 13.561 -45.918 1.00 0.00 TIP3 H +ATOM 68946 OH2 TIP3 14894 6.788 2.594 -43.260 1.00 0.00 TIP3 O +ATOM 68947 H1 TIP3 14894 7.612 3.134 -43.310 1.00 0.00 TIP3 H +ATOM 68948 H2 TIP3 14894 6.760 2.435 -42.303 1.00 0.00 TIP3 H +ATOM 68949 OH2 TIP3 14895 7.640 3.653 -34.289 1.00 0.00 TIP3 O +ATOM 68950 H1 TIP3 14895 7.395 4.115 -33.466 1.00 0.00 TIP3 H +ATOM 68951 H2 TIP3 14895 8.046 2.844 -33.944 1.00 0.00 TIP3 H +ATOM 68952 OH2 TIP3 14896 7.644 -0.348 -42.531 1.00 0.00 TIP3 O +ATOM 68953 H1 TIP3 14896 7.486 0.199 -41.740 1.00 0.00 TIP3 H +ATOM 68954 H2 TIP3 14896 8.397 0.162 -42.924 1.00 0.00 TIP3 H +ATOM 68955 OH2 TIP3 14897 4.754 13.997 -45.319 1.00 0.00 TIP3 O +ATOM 68956 H1 TIP3 14897 4.812 14.802 -45.888 1.00 0.00 TIP3 H +ATOM 68957 H2 TIP3 14897 4.438 14.383 -44.469 1.00 0.00 TIP3 H +ATOM 68958 OH2 TIP3 14898 3.347 0.750 -45.722 1.00 0.00 TIP3 O +ATOM 68959 H1 TIP3 14898 3.307 1.667 -45.408 1.00 0.00 TIP3 H +ATOM 68960 H2 TIP3 14898 4.265 0.496 -45.506 1.00 0.00 TIP3 H +ATOM 68961 OH2 TIP3 14899 13.357 1.532 -33.180 1.00 0.00 TIP3 O +ATOM 68962 H1 TIP3 14899 12.463 1.889 -33.317 1.00 0.00 TIP3 H +ATOM 68963 H2 TIP3 14899 13.879 1.915 -33.904 1.00 0.00 TIP3 H +ATOM 68964 OH2 TIP3 14900 12.238 5.282 -39.345 1.00 0.00 TIP3 O +ATOM 68965 H1 TIP3 14900 11.388 4.849 -39.555 1.00 0.00 TIP3 H +ATOM 68966 H2 TIP3 14900 12.699 4.592 -38.819 1.00 0.00 TIP3 H +ATOM 68967 OH2 TIP3 14901 1.580 11.155 -46.738 1.00 0.00 TIP3 O +ATOM 68968 H1 TIP3 14901 2.275 11.728 -46.368 1.00 0.00 TIP3 H +ATOM 68969 H2 TIP3 14901 2.098 10.691 -47.421 1.00 0.00 TIP3 H +ATOM 68970 OH2 TIP3 14902 -0.088 3.868 -47.577 1.00 0.00 TIP3 O +ATOM 68971 H1 TIP3 14902 -0.046 4.819 -47.347 1.00 0.00 TIP3 H +ATOM 68972 H2 TIP3 14902 -0.980 3.709 -47.894 1.00 0.00 TIP3 H +ATOM 68973 OH2 TIP3 14903 13.264 14.525 -37.671 1.00 0.00 TIP3 O +ATOM 68974 H1 TIP3 14903 13.172 15.235 -38.338 1.00 0.00 TIP3 H +ATOM 68975 H2 TIP3 14903 14.215 14.603 -37.447 1.00 0.00 TIP3 H +ATOM 68976 OH2 TIP3 14904 0.429 -0.921 -39.250 1.00 0.00 TIP3 O +ATOM 68977 H1 TIP3 14904 0.440 -1.384 -40.105 1.00 0.00 TIP3 H +ATOM 68978 H2 TIP3 14904 0.477 -1.703 -38.648 1.00 0.00 TIP3 H +ATOM 68979 OH2 TIP3 14905 -0.363 12.579 -42.668 1.00 0.00 TIP3 O +ATOM 68980 H1 TIP3 14905 -1.212 13.022 -42.752 1.00 0.00 TIP3 H +ATOM 68981 H2 TIP3 14905 0.137 13.010 -43.377 1.00 0.00 TIP3 H +ATOM 68982 OH2 TIP3 14906 -1.106 15.158 -31.440 1.00 0.00 TIP3 O +ATOM 68983 H1 TIP3 14906 -0.535 14.988 -30.672 1.00 0.00 TIP3 H +ATOM 68984 H2 TIP3 14906 -1.535 14.304 -31.595 1.00 0.00 TIP3 H +ATOM 68985 OH2 TIP3 14907 3.462 13.895 -29.883 1.00 0.00 TIP3 O +ATOM 68986 H1 TIP3 14907 4.304 13.661 -29.480 1.00 0.00 TIP3 H +ATOM 68987 H2 TIP3 14907 3.628 13.850 -30.825 1.00 0.00 TIP3 H +ATOM 68988 OH2 TIP3 14908 7.718 13.675 -48.351 1.00 0.00 TIP3 O +ATOM 68989 H1 TIP3 14908 7.049 12.972 -48.201 1.00 0.00 TIP3 H +ATOM 68990 H2 TIP3 14908 8.461 13.110 -48.659 1.00 0.00 TIP3 H +ATOM 68991 OH2 TIP3 14909 10.055 12.495 -30.979 1.00 0.00 TIP3 O +ATOM 68992 H1 TIP3 14909 9.795 11.585 -30.717 1.00 0.00 TIP3 H +ATOM 68993 H2 TIP3 14909 10.860 12.640 -30.440 1.00 0.00 TIP3 H +ATOM 68994 OH2 TIP3 14910 12.357 13.415 -48.103 1.00 0.00 TIP3 O +ATOM 68995 H1 TIP3 14910 12.560 12.549 -47.709 1.00 0.00 TIP3 H +ATOM 68996 H2 TIP3 14910 13.032 13.535 -48.781 1.00 0.00 TIP3 H +ATOM 68997 OH2 TIP3 14911 3.164 9.330 -48.411 1.00 0.00 TIP3 O +ATOM 68998 H1 TIP3 14911 3.303 8.593 -47.798 1.00 0.00 TIP3 H +ATOM 68999 H2 TIP3 14911 3.936 9.217 -48.998 1.00 0.00 TIP3 H +ATOM 69000 OH2 TIP3 14912 5.685 8.988 -31.081 1.00 0.00 TIP3 O +ATOM 69001 H1 TIP3 14912 5.149 9.283 -31.837 1.00 0.00 TIP3 H +ATOM 69002 H2 TIP3 14912 5.609 8.015 -31.105 1.00 0.00 TIP3 H +ATOM 69003 OH2 TIP3 14913 8.380 10.463 -48.594 1.00 0.00 TIP3 O +ATOM 69004 H1 TIP3 14913 8.346 10.482 -47.627 1.00 0.00 TIP3 H +ATOM 69005 H2 TIP3 14913 8.467 9.501 -48.769 1.00 0.00 TIP3 H +ATOM 69006 OH2 TIP3 14914 11.198 8.848 -33.699 1.00 0.00 TIP3 O +ATOM 69007 H1 TIP3 14914 12.023 9.356 -33.598 1.00 0.00 TIP3 H +ATOM 69008 H2 TIP3 14914 10.538 9.539 -33.565 1.00 0.00 TIP3 H +ATOM 69009 OH2 TIP3 14915 4.359 7.377 -45.918 1.00 0.00 TIP3 O +ATOM 69010 H1 TIP3 14915 3.834 6.815 -45.329 1.00 0.00 TIP3 H +ATOM 69011 H2 TIP3 14915 4.691 6.717 -46.568 1.00 0.00 TIP3 H +ATOM 69012 OH2 TIP3 14916 5.447 5.588 -47.737 1.00 0.00 TIP3 O +ATOM 69013 H1 TIP3 14916 5.281 5.546 -48.700 1.00 0.00 TIP3 H +ATOM 69014 H2 TIP3 14916 6.424 5.611 -47.670 1.00 0.00 TIP3 H +ATOM 69015 OH2 TIP3 14917 14.782 7.868 -48.341 1.00 0.00 TIP3 O +ATOM 69016 H1 TIP3 14917 14.549 7.551 -49.235 1.00 0.00 TIP3 H +ATOM 69017 H2 TIP3 14917 14.810 8.852 -48.487 1.00 0.00 TIP3 H +ATOM 69018 OH2 TIP3 14918 3.843 2.602 -32.673 1.00 0.00 TIP3 O +ATOM 69019 H1 TIP3 14918 4.198 1.858 -33.192 1.00 0.00 TIP3 H +ATOM 69020 H2 TIP3 14918 4.077 3.377 -33.178 1.00 0.00 TIP3 H +ATOM 69021 OH2 TIP3 14919 4.415 0.902 -35.010 1.00 0.00 TIP3 O +ATOM 69022 H1 TIP3 14919 4.936 1.396 -35.688 1.00 0.00 TIP3 H +ATOM 69023 H2 TIP3 14919 3.528 0.828 -35.446 1.00 0.00 TIP3 H +ATOM 69024 OH2 TIP3 14920 5.986 6.377 -34.815 1.00 0.00 TIP3 O +ATOM 69025 H1 TIP3 14920 6.791 6.281 -35.326 1.00 0.00 TIP3 H +ATOM 69026 H2 TIP3 14920 5.573 7.185 -35.163 1.00 0.00 TIP3 H +ATOM 69027 OH2 TIP3 14921 5.230 -1.571 -34.508 1.00 0.00 TIP3 O +ATOM 69028 H1 TIP3 14921 5.026 -0.641 -34.724 1.00 0.00 TIP3 H +ATOM 69029 H2 TIP3 14921 4.541 -2.038 -35.027 1.00 0.00 TIP3 H +ATOM 69030 OH2 TIP3 14922 5.267 16.297 -46.630 1.00 0.00 TIP3 O +ATOM 69031 H1 TIP3 14922 6.236 16.322 -46.568 1.00 0.00 TIP3 H +ATOM 69032 H2 TIP3 14922 5.170 16.852 -47.417 1.00 0.00 TIP3 H +ATOM 69033 OH2 TIP3 14923 -1.166 10.873 -47.222 1.00 0.00 TIP3 O +ATOM 69034 H1 TIP3 14923 -0.214 10.916 -47.011 1.00 0.00 TIP3 H +ATOM 69035 H2 TIP3 14923 -1.170 10.203 -47.943 1.00 0.00 TIP3 H +ATOM 69036 OH2 TIP3 14924 -2.597 16.040 -42.150 1.00 0.00 TIP3 O +ATOM 69037 H1 TIP3 14924 -3.073 15.454 -42.750 1.00 0.00 TIP3 H +ATOM 69038 H2 TIP3 14924 -2.137 15.444 -41.532 1.00 0.00 TIP3 H +ATOM 69039 OH2 TIP3 14925 -1.533 14.346 -40.326 1.00 0.00 TIP3 O +ATOM 69040 H1 TIP3 14925 -1.936 13.500 -40.098 1.00 0.00 TIP3 H +ATOM 69041 H2 TIP3 14925 -1.334 14.723 -39.447 1.00 0.00 TIP3 H +ATOM 69042 OH2 TIP3 14926 15.944 15.159 -37.450 1.00 0.00 TIP3 O +ATOM 69043 H1 TIP3 14926 16.005 15.281 -36.485 1.00 0.00 TIP3 H +ATOM 69044 H2 TIP3 14926 16.628 15.773 -37.725 1.00 0.00 TIP3 H +ATOM 69045 OH2 TIP3 14927 15.597 14.713 -34.500 1.00 0.00 TIP3 O +ATOM 69046 H1 TIP3 14927 15.082 13.962 -34.863 1.00 0.00 TIP3 H +ATOM 69047 H2 TIP3 14927 16.005 14.270 -33.735 1.00 0.00 TIP3 H +ATOM 69048 OH2 TIP3 14928 13.875 10.788 -29.988 1.00 0.00 TIP3 O +ATOM 69049 H1 TIP3 14928 13.141 10.402 -29.468 1.00 0.00 TIP3 H +ATOM 69050 H2 TIP3 14928 14.354 11.317 -29.324 1.00 0.00 TIP3 H +ATOM 69051 OH2 TIP3 14929 15.232 8.841 -44.358 1.00 0.00 TIP3 O +ATOM 69052 H1 TIP3 14929 16.130 9.234 -44.249 1.00 0.00 TIP3 H +ATOM 69053 H2 TIP3 14929 15.286 8.103 -43.719 1.00 0.00 TIP3 H +ATOM 69054 OH2 TIP3 14930 15.648 6.950 -42.475 1.00 0.00 TIP3 O +ATOM 69055 H1 TIP3 14930 14.895 6.423 -42.112 1.00 0.00 TIP3 H +ATOM 69056 H2 TIP3 14930 16.268 6.978 -41.721 1.00 0.00 TIP3 H +ATOM 69057 OH2 TIP3 14931 15.384 9.558 -37.563 1.00 0.00 TIP3 O +ATOM 69058 H1 TIP3 14931 16.201 9.135 -37.882 1.00 0.00 TIP3 H +ATOM 69059 H2 TIP3 14931 15.574 10.508 -37.625 1.00 0.00 TIP3 H +ATOM 69060 OH2 TIP3 14932 13.989 12.506 -35.261 1.00 0.00 TIP3 O +ATOM 69061 H1 TIP3 14932 13.291 12.820 -34.662 1.00 0.00 TIP3 H +ATOM 69062 H2 TIP3 14932 13.454 12.109 -35.982 1.00 0.00 TIP3 H +ATOM 69063 OH2 TIP3 14933 15.963 6.707 -46.077 1.00 0.00 TIP3 O +ATOM 69064 H1 TIP3 14933 15.395 7.018 -46.815 1.00 0.00 TIP3 H +ATOM 69065 H2 TIP3 14933 15.868 7.454 -45.453 1.00 0.00 TIP3 H +ATOM 69066 OH2 TIP3 14934 14.343 3.926 -47.622 1.00 0.00 TIP3 O +ATOM 69067 H1 TIP3 14934 14.414 4.590 -48.317 1.00 0.00 TIP3 H +ATOM 69068 H2 TIP3 14934 14.158 3.100 -48.114 1.00 0.00 TIP3 H +ATOM 69069 OH2 TIP3 14935 13.499 5.386 -41.862 1.00 0.00 TIP3 O +ATOM 69070 H1 TIP3 14935 13.318 4.439 -41.993 1.00 0.00 TIP3 H +ATOM 69071 H2 TIP3 14935 13.154 5.527 -40.956 1.00 0.00 TIP3 H +ATOM 69072 OH2 TIP3 14936 -1.486 7.498 -37.874 1.00 0.00 TIP3 O +ATOM 69073 H1 TIP3 14936 -1.348 7.344 -38.837 1.00 0.00 TIP3 H +ATOM 69074 H2 TIP3 14936 -0.620 7.223 -37.503 1.00 0.00 TIP3 H +ATOM 69075 OH2 TIP3 14937 14.326 7.324 -32.305 1.00 0.00 TIP3 O +ATOM 69076 H1 TIP3 14937 14.913 6.585 -32.086 1.00 0.00 TIP3 H +ATOM 69077 H2 TIP3 14937 14.894 8.096 -32.152 1.00 0.00 TIP3 H +ATOM 69078 OH2 TIP3 14938 15.773 4.859 -32.410 1.00 0.00 TIP3 O +ATOM 69079 H1 TIP3 14938 15.012 4.921 -31.792 1.00 0.00 TIP3 H +ATOM 69080 H2 TIP3 14938 16.399 4.585 -31.704 1.00 0.00 TIP3 H +ATOM 69081 OH2 TIP3 14939 13.613 1.366 -48.427 1.00 0.00 TIP3 O +ATOM 69082 H1 TIP3 14939 14.207 0.924 -47.782 1.00 0.00 TIP3 H +ATOM 69083 H2 TIP3 14939 12.749 0.979 -48.261 1.00 0.00 TIP3 H +ATOM 69084 OH2 TIP3 14940 13.125 3.148 -43.549 1.00 0.00 TIP3 O +ATOM 69085 H1 TIP3 14940 13.229 2.173 -43.377 1.00 0.00 TIP3 H +ATOM 69086 H2 TIP3 14940 14.027 3.351 -43.813 1.00 0.00 TIP3 H +ATOM 69087 OH2 TIP3 14941 13.817 3.454 -37.967 1.00 0.00 TIP3 O +ATOM 69088 H1 TIP3 14941 14.759 3.736 -38.046 1.00 0.00 TIP3 H +ATOM 69089 H2 TIP3 14941 13.664 3.662 -37.034 1.00 0.00 TIP3 H +ATOM 69090 OH2 TIP3 14942 13.852 4.196 -35.247 1.00 0.00 TIP3 O +ATOM 69091 H1 TIP3 14942 12.988 4.525 -34.901 1.00 0.00 TIP3 H +ATOM 69092 H2 TIP3 14942 14.311 5.052 -35.437 1.00 0.00 TIP3 H +ATOM 69093 OH2 TIP3 14943 -2.065 2.573 -32.094 1.00 0.00 TIP3 O +ATOM 69094 H1 TIP3 14943 -1.218 2.690 -31.611 1.00 0.00 TIP3 H +ATOM 69095 H2 TIP3 14943 -2.512 2.078 -31.396 1.00 0.00 TIP3 H +ATOM 69096 OH2 TIP3 14944 16.189 -1.725 -29.944 1.00 0.00 TIP3 O +ATOM 69097 H1 TIP3 14944 16.542 -2.400 -30.547 1.00 0.00 TIP3 H +ATOM 69098 H2 TIP3 14944 16.243 -0.908 -30.470 1.00 0.00 TIP3 H +ATOM 69099 OH2 TIP3 14945 12.794 0.502 -43.608 1.00 0.00 TIP3 O +ATOM 69100 H1 TIP3 14945 13.474 0.304 -42.914 1.00 0.00 TIP3 H +ATOM 69101 H2 TIP3 14945 12.969 -0.337 -44.082 1.00 0.00 TIP3 H +ATOM 69102 OH2 TIP3 14946 -0.825 1.206 -38.725 1.00 0.00 TIP3 O +ATOM 69103 H1 TIP3 14946 -0.379 0.314 -38.726 1.00 0.00 TIP3 H +ATOM 69104 H2 TIP3 14946 -0.108 1.757 -38.387 1.00 0.00 TIP3 H +ATOM 69105 OH2 TIP3 14947 -2.290 3.987 -37.626 1.00 0.00 TIP3 O +ATOM 69106 H1 TIP3 14947 -2.020 3.751 -38.536 1.00 0.00 TIP3 H +ATOM 69107 H2 TIP3 14947 -1.899 4.865 -37.545 1.00 0.00 TIP3 H +ATOM 69108 OH2 TIP3 14948 15.621 0.362 -31.568 1.00 0.00 TIP3 O +ATOM 69109 H1 TIP3 14948 14.689 0.628 -31.590 1.00 0.00 TIP3 H +ATOM 69110 H2 TIP3 14948 15.673 -0.291 -32.277 1.00 0.00 TIP3 H +ATOM 69111 OH2 TIP3 14949 15.625 0.358 -46.884 1.00 0.00 TIP3 O +ATOM 69112 H1 TIP3 14949 16.002 -0.437 -47.336 1.00 0.00 TIP3 H +ATOM 69113 H2 TIP3 14949 16.401 0.926 -46.761 1.00 0.00 TIP3 H +ATOM 69114 OH2 TIP3 14950 -2.661 0.176 -43.971 1.00 0.00 TIP3 O +ATOM 69115 H1 TIP3 14950 -3.458 0.575 -44.313 1.00 0.00 TIP3 H +ATOM 69116 H2 TIP3 14950 -1.863 0.562 -44.413 1.00 0.00 TIP3 H +ATOM 69117 OH2 TIP3 14951 12.700 15.213 -41.773 1.00 0.00 TIP3 O +ATOM 69118 H1 TIP3 14951 13.373 14.985 -42.440 1.00 0.00 TIP3 H +ATOM 69119 H2 TIP3 14951 13.180 15.781 -41.149 1.00 0.00 TIP3 H +ATOM 69120 OH2 TIP3 14952 -2.076 -1.018 -35.438 1.00 0.00 TIP3 O +ATOM 69121 H1 TIP3 14952 -2.769 -1.186 -34.776 1.00 0.00 TIP3 H +ATOM 69122 H2 TIP3 14952 -2.512 -0.344 -35.984 1.00 0.00 TIP3 H +ATOM 69123 OH2 TIP3 14953 3.026 13.151 -35.061 1.00 0.00 TIP3 O +ATOM 69124 H1 TIP3 14953 2.769 14.061 -35.283 1.00 0.00 TIP3 H +ATOM 69125 H2 TIP3 14953 3.972 13.215 -35.321 1.00 0.00 TIP3 H +ATOM 69126 OH2 TIP3 14954 7.354 14.560 -32.123 1.00 0.00 TIP3 O +ATOM 69127 H1 TIP3 14954 7.472 14.281 -31.189 1.00 0.00 TIP3 H +ATOM 69128 H2 TIP3 14954 8.239 14.930 -32.334 1.00 0.00 TIP3 H +ATOM 69129 OH2 TIP3 14955 9.639 15.842 -32.779 1.00 0.00 TIP3 O +ATOM 69130 H1 TIP3 14955 10.387 15.292 -33.043 1.00 0.00 TIP3 H +ATOM 69131 H2 TIP3 14955 9.989 16.313 -32.001 1.00 0.00 TIP3 H +ATOM 69132 OH2 TIP3 14956 14.637 -1.700 -33.549 1.00 0.00 TIP3 O +ATOM 69133 H1 TIP3 14956 13.731 -1.684 -33.920 1.00 0.00 TIP3 H +ATOM 69134 H2 TIP3 14956 14.945 -2.499 -34.045 1.00 0.00 TIP3 H +ATOM 69135 OH2 TIP3 14957 0.458 16.365 -35.043 1.00 0.00 TIP3 O +ATOM 69136 H1 TIP3 14957 -0.259 16.906 -35.412 1.00 0.00 TIP3 H +ATOM 69137 H2 TIP3 14957 0.171 16.256 -34.132 1.00 0.00 TIP3 H +ATOM 69138 OH2 TIP3 14958 2.943 15.945 -35.951 1.00 0.00 TIP3 O +ATOM 69139 H1 TIP3 14958 2.052 16.144 -35.575 1.00 0.00 TIP3 H +ATOM 69140 H2 TIP3 14958 2.921 16.537 -36.727 1.00 0.00 TIP3 H +ATOM 69141 OH2 TIP3 14959 7.653 15.871 -36.778 1.00 0.00 TIP3 O +ATOM 69142 H1 TIP3 14959 7.183 16.429 -37.419 1.00 0.00 TIP3 H +ATOM 69143 H2 TIP3 14959 7.771 16.498 -36.031 1.00 0.00 TIP3 H +ATOM 69144 OH2 TIP3 14960 9.904 14.624 -35.689 1.00 0.00 TIP3 O +ATOM 69145 H1 TIP3 14960 9.090 14.954 -36.115 1.00 0.00 TIP3 H +ATOM 69146 H2 TIP3 14960 10.444 15.419 -35.803 1.00 0.00 TIP3 H +ATOM 69147 OH2 TIP3 14961 12.487 16.218 -35.553 1.00 0.00 TIP3 O +ATOM 69148 H1 TIP3 14961 12.477 17.175 -35.760 1.00 0.00 TIP3 H +ATOM 69149 H2 TIP3 14961 12.701 15.851 -36.430 1.00 0.00 TIP3 H +ATOM 69150 OH2 TIP3 14962 -0.044 15.009 -38.052 1.00 0.00 TIP3 O +ATOM 69151 H1 TIP3 14962 -0.123 14.521 -37.209 1.00 0.00 TIP3 H +ATOM 69152 H2 TIP3 14962 0.768 14.641 -38.460 1.00 0.00 TIP3 H +ATOM 69153 OH2 TIP3 14963 2.015 13.761 -39.399 1.00 0.00 TIP3 O +ATOM 69154 H1 TIP3 14963 1.878 12.821 -39.172 1.00 0.00 TIP3 H +ATOM 69155 H2 TIP3 14963 2.885 13.928 -38.984 1.00 0.00 TIP3 H +ATOM 69156 OH2 TIP3 14964 4.642 14.218 -38.516 1.00 0.00 TIP3 O +ATOM 69157 H1 TIP3 14964 4.768 13.292 -38.784 1.00 0.00 TIP3 H +ATOM 69158 H2 TIP3 14964 4.674 14.148 -37.552 1.00 0.00 TIP3 H +ATOM 69159 OH2 TIP3 14965 7.815 -0.217 -39.636 1.00 0.00 TIP3 O +ATOM 69160 H1 TIP3 14965 7.411 -0.903 -39.078 1.00 0.00 TIP3 H +ATOM 69161 H2 TIP3 14965 8.680 -0.605 -39.873 1.00 0.00 TIP3 H +ATOM 69162 OH2 TIP3 14966 13.178 -2.133 -39.276 1.00 0.00 TIP3 O +ATOM 69163 H1 TIP3 14966 13.806 -1.524 -39.724 1.00 0.00 TIP3 H +ATOM 69164 H2 TIP3 14966 12.305 -1.771 -39.531 1.00 0.00 TIP3 H +ATOM 69165 OH2 TIP3 14967 15.520 -1.012 -40.037 1.00 0.00 TIP3 O +ATOM 69166 H1 TIP3 14967 15.494 -1.480 -40.901 1.00 0.00 TIP3 H +ATOM 69167 H2 TIP3 14967 15.306 -0.156 -40.479 1.00 0.00 TIP3 H +ATOM 69168 OH2 TIP3 14968 0.329 -1.871 -41.525 1.00 0.00 TIP3 O +ATOM 69169 H1 TIP3 14968 -0.261 -1.690 -42.266 1.00 0.00 TIP3 H +ATOM 69170 H2 TIP3 14968 0.924 -2.575 -41.813 1.00 0.00 TIP3 H +ATOM 69171 OH2 TIP3 14969 -0.923 -1.744 -46.061 1.00 0.00 TIP3 O +ATOM 69172 H1 TIP3 14969 -0.253 -1.091 -46.332 1.00 0.00 TIP3 H +ATOM 69173 H2 TIP3 14969 -1.245 -1.243 -45.286 1.00 0.00 TIP3 H +ATOM 69174 OH2 TIP3 14970 4.944 -1.463 -41.722 1.00 0.00 TIP3 O +ATOM 69175 H1 TIP3 14970 5.891 -1.270 -41.791 1.00 0.00 TIP3 H +ATOM 69176 H2 TIP3 14970 4.857 -1.778 -40.816 1.00 0.00 TIP3 H +ATOM 69177 OH2 TIP3 14971 10.438 -1.463 -40.160 1.00 0.00 TIP3 O +ATOM 69178 H1 TIP3 14971 10.599 -1.429 -41.108 1.00 0.00 TIP3 H +ATOM 69179 H2 TIP3 14971 10.317 -2.423 -39.993 1.00 0.00 TIP3 H +ATOM 69180 OH2 TIP3 14972 11.745 -1.680 -44.683 1.00 0.00 TIP3 O +ATOM 69181 H1 TIP3 14972 11.109 -0.965 -44.520 1.00 0.00 TIP3 H +ATOM 69182 H2 TIP3 14972 11.387 -2.464 -44.219 1.00 0.00 TIP3 H +ATOM 69183 OH2 TIP3 14973 -0.749 14.243 -44.973 1.00 0.00 TIP3 O +ATOM 69184 H1 TIP3 14973 -1.635 14.125 -45.372 1.00 0.00 TIP3 H +ATOM 69185 H2 TIP3 14973 -0.920 15.113 -44.574 1.00 0.00 TIP3 H +ATOM 69186 OH2 TIP3 14974 1.028 0.280 -47.429 1.00 0.00 TIP3 O +ATOM 69187 H1 TIP3 14974 1.552 -0.430 -47.824 1.00 0.00 TIP3 H +ATOM 69188 H2 TIP3 14974 1.582 0.517 -46.662 1.00 0.00 TIP3 H +ATOM 69189 OH2 TIP3 14975 5.968 0.451 -44.848 1.00 0.00 TIP3 O +ATOM 69190 H1 TIP3 14975 6.384 -0.130 -44.181 1.00 0.00 TIP3 H +ATOM 69191 H2 TIP3 14975 6.252 1.324 -44.523 1.00 0.00 TIP3 H +ATOM 69192 OH2 TIP3 14976 8.008 15.557 -46.481 1.00 0.00 TIP3 O +ATOM 69193 H1 TIP3 14976 8.945 15.712 -46.692 1.00 0.00 TIP3 H +ATOM 69194 H2 TIP3 14976 7.792 14.990 -47.251 1.00 0.00 TIP3 H +ATOM 69195 OH2 TIP3 14977 14.674 14.973 -43.721 1.00 0.00 TIP3 O +ATOM 69196 H1 TIP3 14977 14.477 14.212 -44.315 1.00 0.00 TIP3 H +ATOM 69197 H2 TIP3 14977 14.592 15.726 -44.353 1.00 0.00 TIP3 H +ATOM 69198 OH2 TIP3 14978 1.141 15.074 -47.773 1.00 0.00 TIP3 O +ATOM 69199 H1 TIP3 14978 0.856 15.184 -46.847 1.00 0.00 TIP3 H +ATOM 69200 H2 TIP3 14978 1.940 14.520 -47.657 1.00 0.00 TIP3 H +ATOM 69201 OH2 TIP3 14979 13.937 13.818 -31.750 1.00 0.00 TIP3 O +ATOM 69202 H1 TIP3 14979 13.135 13.645 -32.289 1.00 0.00 TIP3 H +ATOM 69203 H2 TIP3 14979 13.782 14.738 -31.494 1.00 0.00 TIP3 H +ATOM 69204 OH2 TIP3 14980 28.411 7.658 -41.729 1.00 0.00 TIP3 O +ATOM 69205 H1 TIP3 14980 28.339 8.643 -41.664 1.00 0.00 TIP3 H +ATOM 69206 H2 TIP3 14980 27.612 7.417 -42.226 1.00 0.00 TIP3 H +ATOM 69207 OH2 TIP3 14981 27.286 6.854 -38.177 1.00 0.00 TIP3 O +ATOM 69208 H1 TIP3 14981 27.249 6.208 -37.453 1.00 0.00 TIP3 H +ATOM 69209 H2 TIP3 14981 26.815 6.411 -38.904 1.00 0.00 TIP3 H +ATOM 69210 OH2 TIP3 14982 19.601 6.590 -36.693 1.00 0.00 TIP3 O +ATOM 69211 H1 TIP3 14982 19.613 5.882 -36.012 1.00 0.00 TIP3 H +ATOM 69212 H2 TIP3 14982 20.338 7.106 -36.358 1.00 0.00 TIP3 H +ATOM 69213 OH2 TIP3 14983 31.027 9.786 -39.837 1.00 0.00 TIP3 O +ATOM 69214 H1 TIP3 14983 30.448 9.143 -39.419 1.00 0.00 TIP3 H +ATOM 69215 H2 TIP3 14983 30.900 10.570 -39.263 1.00 0.00 TIP3 H +ATOM 69216 OH2 TIP3 14984 20.325 11.211 -38.289 1.00 0.00 TIP3 O +ATOM 69217 H1 TIP3 14984 20.078 10.328 -38.639 1.00 0.00 TIP3 H +ATOM 69218 H2 TIP3 14984 21.300 11.204 -38.386 1.00 0.00 TIP3 H +ATOM 69219 OH2 TIP3 14985 17.123 4.565 -42.650 1.00 0.00 TIP3 O +ATOM 69220 H1 TIP3 14985 16.713 5.442 -42.738 1.00 0.00 TIP3 H +ATOM 69221 H2 TIP3 14985 16.569 4.015 -43.218 1.00 0.00 TIP3 H +ATOM 69222 OH2 TIP3 14986 17.922 6.852 -40.448 1.00 0.00 TIP3 O +ATOM 69223 H1 TIP3 14986 18.114 5.959 -40.086 1.00 0.00 TIP3 H +ATOM 69224 H2 TIP3 14986 18.513 6.898 -41.214 1.00 0.00 TIP3 H +ATOM 69225 OH2 TIP3 14987 28.519 14.951 -39.247 1.00 0.00 TIP3 O +ATOM 69226 H1 TIP3 14987 28.706 14.278 -39.948 1.00 0.00 TIP3 H +ATOM 69227 H2 TIP3 14987 27.727 14.574 -38.862 1.00 0.00 TIP3 H +ATOM 69228 OH2 TIP3 14988 25.584 9.203 -37.664 1.00 0.00 TIP3 O +ATOM 69229 H1 TIP3 14988 25.956 8.726 -38.429 1.00 0.00 TIP3 H +ATOM 69230 H2 TIP3 14988 26.421 9.472 -37.236 1.00 0.00 TIP3 H +ATOM 69231 OH2 TIP3 14989 34.223 0.984 -37.006 1.00 0.00 TIP3 O +ATOM 69232 H1 TIP3 14989 34.331 1.567 -36.224 1.00 0.00 TIP3 H +ATOM 69233 H2 TIP3 14989 34.876 1.407 -37.592 1.00 0.00 TIP3 H +ATOM 69234 OH2 TIP3 14990 28.523 3.768 -37.431 1.00 0.00 TIP3 O +ATOM 69235 H1 TIP3 14990 29.067 2.957 -37.301 1.00 0.00 TIP3 H +ATOM 69236 H2 TIP3 14990 28.658 3.888 -38.385 1.00 0.00 TIP3 H +ATOM 69237 OH2 TIP3 14991 21.846 1.870 -40.208 1.00 0.00 TIP3 O +ATOM 69238 H1 TIP3 14991 22.040 2.647 -40.771 1.00 0.00 TIP3 H +ATOM 69239 H2 TIP3 14991 21.518 1.244 -40.899 1.00 0.00 TIP3 H +ATOM 69240 OH2 TIP3 14992 29.650 1.882 -41.866 1.00 0.00 TIP3 O +ATOM 69241 H1 TIP3 14992 30.251 1.607 -41.141 1.00 0.00 TIP3 H +ATOM 69242 H2 TIP3 14992 30.188 2.552 -42.305 1.00 0.00 TIP3 H +ATOM 69243 OH2 TIP3 14993 18.485 4.271 -39.498 1.00 0.00 TIP3 O +ATOM 69244 H1 TIP3 14993 19.148 3.765 -38.997 1.00 0.00 TIP3 H +ATOM 69245 H2 TIP3 14993 18.641 3.912 -40.392 1.00 0.00 TIP3 H +ATOM 69246 OH2 TIP3 14994 23.601 5.809 -40.050 1.00 0.00 TIP3 O +ATOM 69247 H1 TIP3 14994 24.340 5.221 -39.793 1.00 0.00 TIP3 H +ATOM 69248 H2 TIP3 14994 23.168 5.208 -40.702 1.00 0.00 TIP3 H +ATOM 69249 OH2 TIP3 14995 34.685 2.411 -34.742 1.00 0.00 TIP3 O +ATOM 69250 H1 TIP3 14995 34.000 3.119 -34.791 1.00 0.00 TIP3 H +ATOM 69251 H2 TIP3 14995 34.655 2.164 -33.792 1.00 0.00 TIP3 H +ATOM 69252 OH2 TIP3 14996 20.843 0.771 -36.142 1.00 0.00 TIP3 O +ATOM 69253 H1 TIP3 14996 20.533 1.330 -36.892 1.00 0.00 TIP3 H +ATOM 69254 H2 TIP3 14996 20.171 1.004 -35.462 1.00 0.00 TIP3 H +ATOM 69255 OH2 TIP3 14997 28.514 10.061 -42.887 1.00 0.00 TIP3 O +ATOM 69256 H1 TIP3 14997 27.849 9.940 -43.598 1.00 0.00 TIP3 H +ATOM 69257 H2 TIP3 14997 28.185 10.907 -42.510 1.00 0.00 TIP3 H +ATOM 69258 OH2 TIP3 14998 23.425 8.404 -35.835 1.00 0.00 TIP3 O +ATOM 69259 H1 TIP3 14998 22.819 9.025 -35.376 1.00 0.00 TIP3 H +ATOM 69260 H2 TIP3 14998 24.141 8.978 -36.179 1.00 0.00 TIP3 H +ATOM 69261 OH2 TIP3 14999 31.512 1.267 -39.869 1.00 0.00 TIP3 O +ATOM 69262 H1 TIP3 14999 31.114 0.613 -39.281 1.00 0.00 TIP3 H +ATOM 69263 H2 TIP3 14999 32.038 1.751 -39.213 1.00 0.00 TIP3 H +ATOM 69264 OH2 TIP3 15000 20.411 2.587 -38.095 1.00 0.00 TIP3 O +ATOM 69265 H1 TIP3 15000 21.011 3.310 -37.811 1.00 0.00 TIP3 H +ATOM 69266 H2 TIP3 15000 20.905 2.236 -38.888 1.00 0.00 TIP3 H +ATOM 69267 OH2 TIP3 15001 21.766 10.461 -35.080 1.00 0.00 TIP3 O +ATOM 69268 H1 TIP3 15001 21.723 11.423 -35.297 1.00 0.00 TIP3 H +ATOM 69269 H2 TIP3 15001 20.901 10.379 -34.588 1.00 0.00 TIP3 H +ATOM 69270 OH2 TIP3 15002 17.538 10.097 -44.285 1.00 0.00 TIP3 O +ATOM 69271 H1 TIP3 15002 17.659 10.343 -45.222 1.00 0.00 TIP3 H +ATOM 69272 H2 TIP3 15002 18.099 10.748 -43.845 1.00 0.00 TIP3 H +ATOM 69273 OH2 TIP3 15003 31.404 11.691 -37.593 1.00 0.00 TIP3 O +ATOM 69274 H1 TIP3 15003 30.449 11.839 -37.415 1.00 0.00 TIP3 H +ATOM 69275 H2 TIP3 15003 31.703 12.602 -37.772 1.00 0.00 TIP3 H +ATOM 69276 OH2 TIP3 15004 31.881 -0.234 -36.128 1.00 0.00 TIP3 O +ATOM 69277 H1 TIP3 15004 31.146 0.422 -36.121 1.00 0.00 TIP3 H +ATOM 69278 H2 TIP3 15004 32.470 0.383 -36.612 1.00 0.00 TIP3 H +ATOM 69279 OH2 TIP3 15005 24.686 -1.903 -38.702 1.00 0.00 TIP3 O +ATOM 69280 H1 TIP3 15005 24.540 -2.861 -38.820 1.00 0.00 TIP3 H +ATOM 69281 H2 TIP3 15005 23.802 -1.625 -38.380 1.00 0.00 TIP3 H +ATOM 69282 OH2 TIP3 15006 29.889 13.406 -40.864 1.00 0.00 TIP3 O +ATOM 69283 H1 TIP3 15006 30.080 12.738 -41.538 1.00 0.00 TIP3 H +ATOM 69284 H2 TIP3 15006 30.111 14.235 -41.331 1.00 0.00 TIP3 H +ATOM 69285 OH2 TIP3 15007 31.060 11.359 -42.469 1.00 0.00 TIP3 O +ATOM 69286 H1 TIP3 15007 30.556 10.748 -43.029 1.00 0.00 TIP3 H +ATOM 69287 H2 TIP3 15007 30.942 10.928 -41.605 1.00 0.00 TIP3 H +ATOM 69288 OH2 TIP3 15008 32.464 10.012 -33.993 1.00 0.00 TIP3 O +ATOM 69289 H1 TIP3 15008 32.695 9.333 -34.646 1.00 0.00 TIP3 H +ATOM 69290 H2 TIP3 15008 32.785 10.833 -34.418 1.00 0.00 TIP3 H +ATOM 69291 OH2 TIP3 15009 26.979 6.684 -43.960 1.00 0.00 TIP3 O +ATOM 69292 H1 TIP3 15009 26.242 7.260 -44.240 1.00 0.00 TIP3 H +ATOM 69293 H2 TIP3 15009 27.743 6.790 -44.551 1.00 0.00 TIP3 H +ATOM 69294 OH2 TIP3 15010 27.214 5.552 -47.222 1.00 0.00 TIP3 O +ATOM 69295 H1 TIP3 15010 27.850 5.429 -46.497 1.00 0.00 TIP3 H +ATOM 69296 H2 TIP3 15010 27.429 4.738 -47.705 1.00 0.00 TIP3 H +ATOM 69297 OH2 TIP3 15011 34.360 6.573 -35.543 1.00 0.00 TIP3 O +ATOM 69298 H1 TIP3 15011 33.563 7.158 -35.609 1.00 0.00 TIP3 H +ATOM 69299 H2 TIP3 15011 35.005 7.073 -36.055 1.00 0.00 TIP3 H +ATOM 69300 OH2 TIP3 15012 30.452 7.021 -43.301 1.00 0.00 TIP3 O +ATOM 69301 H1 TIP3 15012 29.774 7.361 -42.662 1.00 0.00 TIP3 H +ATOM 69302 H2 TIP3 15012 30.994 6.445 -42.739 1.00 0.00 TIP3 H +ATOM 69303 OH2 TIP3 15013 30.443 5.254 -34.167 1.00 0.00 TIP3 O +ATOM 69304 H1 TIP3 15013 30.416 6.079 -33.657 1.00 0.00 TIP3 H +ATOM 69305 H2 TIP3 15013 29.793 5.490 -34.853 1.00 0.00 TIP3 H +ATOM 69306 OH2 TIP3 15014 22.005 7.690 -41.235 1.00 0.00 TIP3 O +ATOM 69307 H1 TIP3 15014 21.768 7.450 -42.164 1.00 0.00 TIP3 H +ATOM 69308 H2 TIP3 15014 22.735 7.062 -41.051 1.00 0.00 TIP3 H +ATOM 69309 OH2 TIP3 15015 23.314 11.020 -38.590 1.00 0.00 TIP3 O +ATOM 69310 H1 TIP3 15015 23.442 10.764 -39.531 1.00 0.00 TIP3 H +ATOM 69311 H2 TIP3 15015 24.227 10.851 -38.268 1.00 0.00 TIP3 H +ATOM 69312 OH2 TIP3 15016 22.377 6.626 -37.670 1.00 0.00 TIP3 O +ATOM 69313 H1 TIP3 15016 22.932 6.512 -38.480 1.00 0.00 TIP3 H +ATOM 69314 H2 TIP3 15016 22.967 7.082 -37.042 1.00 0.00 TIP3 H +ATOM 69315 OH2 TIP3 15017 28.866 12.098 -36.953 1.00 0.00 TIP3 O +ATOM 69316 H1 TIP3 15017 28.534 12.738 -36.313 1.00 0.00 TIP3 H +ATOM 69317 H2 TIP3 15017 28.567 11.240 -36.576 1.00 0.00 TIP3 H +ATOM 69318 OH2 TIP3 15018 23.380 10.961 -33.030 1.00 0.00 TIP3 O +ATOM 69319 H1 TIP3 15018 22.943 11.643 -32.472 1.00 0.00 TIP3 H +ATOM 69320 H2 TIP3 15018 22.688 10.759 -33.694 1.00 0.00 TIP3 H +ATOM 69321 OH2 TIP3 15019 29.314 6.475 -45.634 1.00 0.00 TIP3 O +ATOM 69322 H1 TIP3 15019 29.910 6.494 -44.832 1.00 0.00 TIP3 H +ATOM 69323 H2 TIP3 15019 29.928 6.779 -46.351 1.00 0.00 TIP3 H +ATOM 69324 OH2 TIP3 15020 20.322 7.169 -33.921 1.00 0.00 TIP3 O +ATOM 69325 H1 TIP3 15020 20.396 7.751 -33.146 1.00 0.00 TIP3 H +ATOM 69326 H2 TIP3 15020 19.352 7.146 -33.999 1.00 0.00 TIP3 H +ATOM 69327 OH2 TIP3 15021 27.442 13.644 -42.413 1.00 0.00 TIP3 O +ATOM 69328 H1 TIP3 15021 27.416 13.246 -41.528 1.00 0.00 TIP3 H +ATOM 69329 H2 TIP3 15021 26.511 13.913 -42.463 1.00 0.00 TIP3 H +ATOM 69330 OH2 TIP3 15022 21.629 12.958 -32.273 1.00 0.00 TIP3 O +ATOM 69331 H1 TIP3 15022 21.544 12.899 -33.241 1.00 0.00 TIP3 H +ATOM 69332 H2 TIP3 15022 20.709 12.789 -31.986 1.00 0.00 TIP3 H +ATOM 69333 OH2 TIP3 15023 33.046 -1.953 -45.778 1.00 0.00 TIP3 O +ATOM 69334 H1 TIP3 15023 32.120 -1.916 -45.421 1.00 0.00 TIP3 H +ATOM 69335 H2 TIP3 15023 33.293 -1.031 -45.928 1.00 0.00 TIP3 H +ATOM 69336 OH2 TIP3 15024 21.043 6.746 -43.739 1.00 0.00 TIP3 O +ATOM 69337 H1 TIP3 15024 20.801 7.621 -44.114 1.00 0.00 TIP3 H +ATOM 69338 H2 TIP3 15024 20.348 6.158 -44.013 1.00 0.00 TIP3 H +ATOM 69339 OH2 TIP3 15025 34.207 12.394 -47.406 1.00 0.00 TIP3 O +ATOM 69340 H1 TIP3 15025 34.386 13.324 -47.178 1.00 0.00 TIP3 H +ATOM 69341 H2 TIP3 15025 35.122 12.054 -47.315 1.00 0.00 TIP3 H +ATOM 69342 OH2 TIP3 15026 17.181 9.194 -34.793 1.00 0.00 TIP3 O +ATOM 69343 H1 TIP3 15026 16.696 9.106 -35.632 1.00 0.00 TIP3 H +ATOM 69344 H2 TIP3 15026 17.228 8.246 -34.554 1.00 0.00 TIP3 H +ATOM 69345 OH2 TIP3 15027 16.999 12.005 -38.269 1.00 0.00 TIP3 O +ATOM 69346 H1 TIP3 15027 17.909 11.828 -37.976 1.00 0.00 TIP3 H +ATOM 69347 H2 TIP3 15027 16.746 12.679 -37.607 1.00 0.00 TIP3 H +ATOM 69348 OH2 TIP3 15028 34.990 12.631 -32.923 1.00 0.00 TIP3 O +ATOM 69349 H1 TIP3 15028 35.151 11.805 -32.430 1.00 0.00 TIP3 H +ATOM 69350 H2 TIP3 15028 34.440 12.961 -32.175 1.00 0.00 TIP3 H +ATOM 69351 OH2 TIP3 15029 26.114 12.197 -33.488 1.00 0.00 TIP3 O +ATOM 69352 H1 TIP3 15029 26.174 13.030 -32.963 1.00 0.00 TIP3 H +ATOM 69353 H2 TIP3 15029 25.253 11.819 -33.224 1.00 0.00 TIP3 H +ATOM 69354 OH2 TIP3 15030 26.501 15.919 -44.037 1.00 0.00 TIP3 O +ATOM 69355 H1 TIP3 15030 26.409 16.020 -44.996 1.00 0.00 TIP3 H +ATOM 69356 H2 TIP3 15030 26.518 16.810 -43.656 1.00 0.00 TIP3 H +ATOM 69357 OH2 TIP3 15031 20.176 14.873 -41.790 1.00 0.00 TIP3 O +ATOM 69358 H1 TIP3 15031 20.339 14.290 -41.021 1.00 0.00 TIP3 H +ATOM 69359 H2 TIP3 15031 19.416 14.399 -42.191 1.00 0.00 TIP3 H +ATOM 69360 OH2 TIP3 15032 29.626 15.154 -46.726 1.00 0.00 TIP3 O +ATOM 69361 H1 TIP3 15032 30.065 14.378 -47.140 1.00 0.00 TIP3 H +ATOM 69362 H2 TIP3 15032 29.616 14.901 -45.777 1.00 0.00 TIP3 H +ATOM 69363 OH2 TIP3 15033 29.276 15.048 -44.025 1.00 0.00 TIP3 O +ATOM 69364 H1 TIP3 15033 28.306 15.100 -43.827 1.00 0.00 TIP3 H +ATOM 69365 H2 TIP3 15033 29.469 14.359 -43.368 1.00 0.00 TIP3 H +ATOM 69366 OH2 TIP3 15034 32.278 4.081 -31.880 1.00 0.00 TIP3 O +ATOM 69367 H1 TIP3 15034 31.792 4.510 -32.603 1.00 0.00 TIP3 H +ATOM 69368 H2 TIP3 15034 32.278 3.160 -32.188 1.00 0.00 TIP3 H +ATOM 69369 OH2 TIP3 15035 19.457 10.496 -33.926 1.00 0.00 TIP3 O +ATOM 69370 H1 TIP3 15035 19.636 10.169 -33.013 1.00 0.00 TIP3 H +ATOM 69371 H2 TIP3 15035 18.566 10.126 -34.108 1.00 0.00 TIP3 H +ATOM 69372 OH2 TIP3 15036 22.138 -0.960 -37.986 1.00 0.00 TIP3 O +ATOM 69373 H1 TIP3 15036 21.234 -1.133 -38.326 1.00 0.00 TIP3 H +ATOM 69374 H2 TIP3 15036 21.959 -0.171 -37.449 1.00 0.00 TIP3 H +ATOM 69375 OH2 TIP3 15037 26.802 -1.345 -34.591 1.00 0.00 TIP3 O +ATOM 69376 H1 TIP3 15037 27.164 -1.784 -33.799 1.00 0.00 TIP3 H +ATOM 69377 H2 TIP3 15037 25.824 -1.424 -34.458 1.00 0.00 TIP3 H +ATOM 69378 OH2 TIP3 15038 29.948 2.547 -33.696 1.00 0.00 TIP3 O +ATOM 69379 H1 TIP3 15038 29.397 2.353 -32.902 1.00 0.00 TIP3 H +ATOM 69380 H2 TIP3 15038 29.871 3.488 -33.918 1.00 0.00 TIP3 H +ATOM 69381 OH2 TIP3 15039 30.806 7.408 -47.732 1.00 0.00 TIP3 O +ATOM 69382 H1 TIP3 15039 30.770 7.188 -48.694 1.00 0.00 TIP3 H +ATOM 69383 H2 TIP3 15039 31.699 7.807 -47.728 1.00 0.00 TIP3 H +ATOM 69384 OH2 TIP3 15040 26.392 1.302 -47.317 1.00 0.00 TIP3 O +ATOM 69385 H1 TIP3 15040 26.086 1.217 -46.384 1.00 0.00 TIP3 H +ATOM 69386 H2 TIP3 15040 26.112 0.406 -47.592 1.00 0.00 TIP3 H +ATOM 69387 OH2 TIP3 15041 22.234 4.014 -36.639 1.00 0.00 TIP3 O +ATOM 69388 H1 TIP3 15041 21.480 3.987 -36.022 1.00 0.00 TIP3 H +ATOM 69389 H2 TIP3 15041 22.148 4.887 -37.066 1.00 0.00 TIP3 H +ATOM 69390 OH2 TIP3 15042 22.153 4.125 -41.763 1.00 0.00 TIP3 O +ATOM 69391 H1 TIP3 15042 21.246 3.814 -41.944 1.00 0.00 TIP3 H +ATOM 69392 H2 TIP3 15042 22.590 3.821 -42.587 1.00 0.00 TIP3 H +ATOM 69393 OH2 TIP3 15043 27.847 4.494 -42.949 1.00 0.00 TIP3 O +ATOM 69394 H1 TIP3 15043 27.310 5.248 -43.292 1.00 0.00 TIP3 H +ATOM 69395 H2 TIP3 15043 28.446 4.333 -43.698 1.00 0.00 TIP3 H +ATOM 69396 OH2 TIP3 15044 26.755 4.817 -31.626 1.00 0.00 TIP3 O +ATOM 69397 H1 TIP3 15044 26.246 4.025 -31.325 1.00 0.00 TIP3 H +ATOM 69398 H2 TIP3 15044 27.601 4.702 -31.153 1.00 0.00 TIP3 H +ATOM 69399 OH2 TIP3 15045 28.750 4.122 -40.209 1.00 0.00 TIP3 O +ATOM 69400 H1 TIP3 15045 28.433 4.644 -40.963 1.00 0.00 TIP3 H +ATOM 69401 H2 TIP3 15045 28.830 3.247 -40.624 1.00 0.00 TIP3 H +ATOM 69402 OH2 TIP3 15046 19.841 4.222 -35.055 1.00 0.00 TIP3 O +ATOM 69403 H1 TIP3 15046 19.979 4.606 -34.176 1.00 0.00 TIP3 H +ATOM 69404 H2 TIP3 15046 19.435 3.375 -34.805 1.00 0.00 TIP3 H +ATOM 69405 OH2 TIP3 15047 23.195 1.647 -48.378 1.00 0.00 TIP3 O +ATOM 69406 H1 TIP3 15047 22.891 1.256 -47.514 1.00 0.00 TIP3 H +ATOM 69407 H2 TIP3 15047 22.384 2.102 -48.615 1.00 0.00 TIP3 H +ATOM 69408 OH2 TIP3 15048 16.662 1.522 -41.002 1.00 0.00 TIP3 O +ATOM 69409 H1 TIP3 15048 17.187 1.191 -40.255 1.00 0.00 TIP3 H +ATOM 69410 H2 TIP3 15048 16.863 0.911 -41.727 1.00 0.00 TIP3 H +ATOM 69411 OH2 TIP3 15049 17.788 2.144 -45.881 1.00 0.00 TIP3 O +ATOM 69412 H1 TIP3 15049 18.393 2.779 -46.307 1.00 0.00 TIP3 H +ATOM 69413 H2 TIP3 15049 17.157 2.742 -45.429 1.00 0.00 TIP3 H +ATOM 69414 OH2 TIP3 15050 27.914 5.681 -35.669 1.00 0.00 TIP3 O +ATOM 69415 H1 TIP3 15050 28.305 4.999 -36.261 1.00 0.00 TIP3 H +ATOM 69416 H2 TIP3 15050 27.459 5.118 -35.021 1.00 0.00 TIP3 H +ATOM 69417 OH2 TIP3 15051 24.802 1.728 -40.793 1.00 0.00 TIP3 O +ATOM 69418 H1 TIP3 15051 23.846 1.636 -40.629 1.00 0.00 TIP3 H +ATOM 69419 H2 TIP3 15051 25.207 1.404 -39.978 1.00 0.00 TIP3 H +ATOM 69420 OH2 TIP3 15052 19.532 3.193 -41.933 1.00 0.00 TIP3 O +ATOM 69421 H1 TIP3 15052 18.662 3.334 -42.348 1.00 0.00 TIP3 H +ATOM 69422 H2 TIP3 15052 19.818 2.356 -42.343 1.00 0.00 TIP3 H +ATOM 69423 OH2 TIP3 15053 23.681 4.278 -44.449 1.00 0.00 TIP3 O +ATOM 69424 H1 TIP3 15053 24.023 3.401 -44.169 1.00 0.00 TIP3 H +ATOM 69425 H2 TIP3 15053 22.964 3.986 -45.040 1.00 0.00 TIP3 H +ATOM 69426 OH2 TIP3 15054 28.933 0.394 -37.617 1.00 0.00 TIP3 O +ATOM 69427 H1 TIP3 15054 28.479 0.924 -36.933 1.00 0.00 TIP3 H +ATOM 69428 H2 TIP3 15054 28.547 0.697 -38.442 1.00 0.00 TIP3 H +ATOM 69429 OH2 TIP3 15055 21.841 4.392 -46.706 1.00 0.00 TIP3 O +ATOM 69430 H1 TIP3 15055 21.341 3.990 -47.428 1.00 0.00 TIP3 H +ATOM 69431 H2 TIP3 15055 22.691 4.580 -47.139 1.00 0.00 TIP3 H +ATOM 69432 OH2 TIP3 15056 32.319 16.577 -31.267 1.00 0.00 TIP3 O +ATOM 69433 H1 TIP3 15056 32.644 16.859 -32.140 1.00 0.00 TIP3 H +ATOM 69434 H2 TIP3 15056 33.057 16.822 -30.696 1.00 0.00 TIP3 H +ATOM 69435 OH2 TIP3 15057 20.011 9.053 -31.715 1.00 0.00 TIP3 O +ATOM 69436 H1 TIP3 15057 20.745 9.243 -31.103 1.00 0.00 TIP3 H +ATOM 69437 H2 TIP3 15057 19.258 9.020 -31.082 1.00 0.00 TIP3 H +ATOM 69438 OH2 TIP3 15058 25.977 4.403 -38.929 1.00 0.00 TIP3 O +ATOM 69439 H1 TIP3 15058 26.644 3.899 -39.415 1.00 0.00 TIP3 H +ATOM 69440 H2 TIP3 15058 25.899 3.866 -38.130 1.00 0.00 TIP3 H +ATOM 69441 OH2 TIP3 15059 20.732 0.265 -42.033 1.00 0.00 TIP3 O +ATOM 69442 H1 TIP3 15059 20.394 -0.582 -42.359 1.00 0.00 TIP3 H +ATOM 69443 H2 TIP3 15059 21.488 0.458 -42.631 1.00 0.00 TIP3 H +ATOM 69444 OH2 TIP3 15060 24.654 2.711 -36.497 1.00 0.00 TIP3 O +ATOM 69445 H1 TIP3 15060 23.844 3.257 -36.442 1.00 0.00 TIP3 H +ATOM 69446 H2 TIP3 15060 25.226 3.093 -35.809 1.00 0.00 TIP3 H +ATOM 69447 OH2 TIP3 15061 25.233 8.858 -44.699 1.00 0.00 TIP3 O +ATOM 69448 H1 TIP3 15061 24.367 8.549 -45.062 1.00 0.00 TIP3 H +ATOM 69449 H2 TIP3 15061 24.913 9.185 -43.824 1.00 0.00 TIP3 H +ATOM 69450 OH2 TIP3 15062 32.454 8.168 -36.110 1.00 0.00 TIP3 O +ATOM 69451 H1 TIP3 15062 32.939 8.798 -36.677 1.00 0.00 TIP3 H +ATOM 69452 H2 TIP3 15062 31.541 8.253 -36.458 1.00 0.00 TIP3 H +ATOM 69453 OH2 TIP3 15063 29.070 1.754 -46.659 1.00 0.00 TIP3 O +ATOM 69454 H1 TIP3 15063 28.113 1.926 -46.760 1.00 0.00 TIP3 H +ATOM 69455 H2 TIP3 15063 29.417 2.581 -46.265 1.00 0.00 TIP3 H +ATOM 69456 OH2 TIP3 15064 26.725 9.249 -33.581 1.00 0.00 TIP3 O +ATOM 69457 H1 TIP3 15064 26.401 8.791 -32.799 1.00 0.00 TIP3 H +ATOM 69458 H2 TIP3 15064 26.447 10.160 -33.434 1.00 0.00 TIP3 H +ATOM 69459 OH2 TIP3 15065 29.772 3.773 -45.040 1.00 0.00 TIP3 O +ATOM 69460 H1 TIP3 15065 30.626 3.550 -44.591 1.00 0.00 TIP3 H +ATOM 69461 H2 TIP3 15065 30.012 4.529 -45.586 1.00 0.00 TIP3 H +ATOM 69462 OH2 TIP3 15066 20.342 8.356 -39.050 1.00 0.00 TIP3 O +ATOM 69463 H1 TIP3 15066 20.918 8.226 -39.843 1.00 0.00 TIP3 H +ATOM 69464 H2 TIP3 15066 20.309 7.443 -38.698 1.00 0.00 TIP3 H +ATOM 69465 OH2 TIP3 15067 27.631 10.335 -45.289 1.00 0.00 TIP3 O +ATOM 69466 H1 TIP3 15067 27.356 11.276 -45.383 1.00 0.00 TIP3 H +ATOM 69467 H2 TIP3 15067 26.721 10.062 -45.520 1.00 0.00 TIP3 H +ATOM 69468 OH2 TIP3 15068 17.392 6.713 -33.840 1.00 0.00 TIP3 O +ATOM 69469 H1 TIP3 15068 17.510 6.319 -32.954 1.00 0.00 TIP3 H +ATOM 69470 H2 TIP3 15068 16.684 6.134 -34.184 1.00 0.00 TIP3 H +ATOM 69471 OH2 TIP3 15069 24.365 6.321 -31.600 1.00 0.00 TIP3 O +ATOM 69472 H1 TIP3 15069 24.021 5.960 -32.432 1.00 0.00 TIP3 H +ATOM 69473 H2 TIP3 15069 25.274 5.959 -31.602 1.00 0.00 TIP3 H +ATOM 69474 OH2 TIP3 15070 29.080 11.660 -33.576 1.00 0.00 TIP3 O +ATOM 69475 H1 TIP3 15070 28.162 11.832 -33.842 1.00 0.00 TIP3 H +ATOM 69476 H2 TIP3 15070 29.017 11.965 -32.648 1.00 0.00 TIP3 H +ATOM 69477 OH2 TIP3 15071 34.682 3.829 -45.211 1.00 0.00 TIP3 O +ATOM 69478 H1 TIP3 15071 34.138 3.581 -45.980 1.00 0.00 TIP3 H +ATOM 69479 H2 TIP3 15071 34.789 4.780 -45.448 1.00 0.00 TIP3 H +ATOM 69480 OH2 TIP3 15072 34.667 9.533 -32.490 1.00 0.00 TIP3 O +ATOM 69481 H1 TIP3 15072 33.824 9.945 -32.772 1.00 0.00 TIP3 H +ATOM 69482 H2 TIP3 15072 35.245 9.688 -33.265 1.00 0.00 TIP3 H +ATOM 69483 OH2 TIP3 15073 33.038 12.614 -44.849 1.00 0.00 TIP3 O +ATOM 69484 H1 TIP3 15073 32.596 11.824 -44.505 1.00 0.00 TIP3 H +ATOM 69485 H2 TIP3 15073 33.346 12.376 -45.737 1.00 0.00 TIP3 H +ATOM 69486 OH2 TIP3 15074 30.244 7.500 -37.750 1.00 0.00 TIP3 O +ATOM 69487 H1 TIP3 15074 29.293 7.321 -37.888 1.00 0.00 TIP3 H +ATOM 69488 H2 TIP3 15074 30.617 6.718 -38.202 1.00 0.00 TIP3 H +ATOM 69489 OH2 TIP3 15075 22.592 11.916 -41.449 1.00 0.00 TIP3 O +ATOM 69490 H1 TIP3 15075 23.255 12.475 -41.904 1.00 0.00 TIP3 H +ATOM 69491 H2 TIP3 15075 21.910 11.847 -42.140 1.00 0.00 TIP3 H +ATOM 69492 OH2 TIP3 15076 18.440 6.515 -47.106 1.00 0.00 TIP3 O +ATOM 69493 H1 TIP3 15076 19.046 7.183 -46.695 1.00 0.00 TIP3 H +ATOM 69494 H2 TIP3 15076 17.578 6.902 -46.856 1.00 0.00 TIP3 H +ATOM 69495 OH2 TIP3 15077 24.045 9.386 -42.096 1.00 0.00 TIP3 O +ATOM 69496 H1 TIP3 15077 23.883 10.343 -41.989 1.00 0.00 TIP3 H +ATOM 69497 H2 TIP3 15077 23.284 8.957 -41.678 1.00 0.00 TIP3 H +ATOM 69498 OH2 TIP3 15078 24.592 13.637 -35.714 1.00 0.00 TIP3 O +ATOM 69499 H1 TIP3 15078 25.100 14.416 -36.016 1.00 0.00 TIP3 H +ATOM 69500 H2 TIP3 15078 25.201 13.313 -35.027 1.00 0.00 TIP3 H +ATOM 69501 OH2 TIP3 15079 22.829 14.548 -42.601 1.00 0.00 TIP3 O +ATOM 69502 H1 TIP3 15079 21.869 14.669 -42.470 1.00 0.00 TIP3 H +ATOM 69503 H2 TIP3 15079 23.260 15.360 -42.284 1.00 0.00 TIP3 H +ATOM 69504 OH2 TIP3 15080 28.096 9.631 -36.074 1.00 0.00 TIP3 O +ATOM 69505 H1 TIP3 15080 27.814 9.428 -35.155 1.00 0.00 TIP3 H +ATOM 69506 H2 TIP3 15080 28.720 8.920 -36.289 1.00 0.00 TIP3 H +ATOM 69507 OH2 TIP3 15081 30.490 10.750 -46.992 1.00 0.00 TIP3 O +ATOM 69508 H1 TIP3 15081 30.772 10.306 -46.167 1.00 0.00 TIP3 H +ATOM 69509 H2 TIP3 15081 29.542 10.590 -46.934 1.00 0.00 TIP3 H +ATOM 69510 OH2 TIP3 15082 30.925 14.264 -33.661 1.00 0.00 TIP3 O +ATOM 69511 H1 TIP3 15082 30.216 13.771 -34.118 1.00 0.00 TIP3 H +ATOM 69512 H2 TIP3 15082 31.097 14.947 -34.345 1.00 0.00 TIP3 H +ATOM 69513 OH2 TIP3 15083 34.890 15.064 -46.728 1.00 0.00 TIP3 O +ATOM 69514 H1 TIP3 15083 35.561 15.744 -46.922 1.00 0.00 TIP3 H +ATOM 69515 H2 TIP3 15083 34.172 15.676 -46.457 1.00 0.00 TIP3 H +ATOM 69516 OH2 TIP3 15084 19.016 1.465 -34.233 1.00 0.00 TIP3 O +ATOM 69517 H1 TIP3 15084 18.143 1.875 -34.153 1.00 0.00 TIP3 H +ATOM 69518 H2 TIP3 15084 18.923 0.654 -33.707 1.00 0.00 TIP3 H +ATOM 69519 OH2 TIP3 15085 31.194 9.345 -44.777 1.00 0.00 TIP3 O +ATOM 69520 H1 TIP3 15085 30.959 8.617 -44.166 1.00 0.00 TIP3 H +ATOM 69521 H2 TIP3 15085 32.148 9.403 -44.604 1.00 0.00 TIP3 H +ATOM 69522 OH2 TIP3 15086 18.631 13.219 -35.849 1.00 0.00 TIP3 O +ATOM 69523 H1 TIP3 15086 18.921 12.309 -35.702 1.00 0.00 TIP3 H +ATOM 69524 H2 TIP3 15086 18.811 13.597 -34.974 1.00 0.00 TIP3 H +ATOM 69525 OH2 TIP3 15087 23.781 11.704 -49.075 1.00 0.00 TIP3 O +ATOM 69526 H1 TIP3 15087 24.559 11.172 -49.290 1.00 0.00 TIP3 H +ATOM 69527 H2 TIP3 15087 23.894 11.563 -48.105 1.00 0.00 TIP3 H +ATOM 69528 OH2 TIP3 15088 23.003 11.340 -45.846 1.00 0.00 TIP3 O +ATOM 69529 H1 TIP3 15088 23.639 10.829 -45.332 1.00 0.00 TIP3 H +ATOM 69530 H2 TIP3 15088 23.369 12.240 -45.733 1.00 0.00 TIP3 H +ATOM 69531 OH2 TIP3 15089 19.703 8.505 -45.961 1.00 0.00 TIP3 O +ATOM 69532 H1 TIP3 15089 19.271 8.802 -45.137 1.00 0.00 TIP3 H +ATOM 69533 H2 TIP3 15089 20.427 9.162 -45.912 1.00 0.00 TIP3 H +ATOM 69534 OH2 TIP3 15090 27.708 1.282 -35.195 1.00 0.00 TIP3 O +ATOM 69535 H1 TIP3 15090 28.494 1.344 -34.633 1.00 0.00 TIP3 H +ATOM 69536 H2 TIP3 15090 27.391 0.378 -35.006 1.00 0.00 TIP3 H +ATOM 69537 OH2 TIP3 15091 28.503 0.788 -44.121 1.00 0.00 TIP3 O +ATOM 69538 H1 TIP3 15091 28.676 1.254 -44.951 1.00 0.00 TIP3 H +ATOM 69539 H2 TIP3 15091 29.045 1.303 -43.503 1.00 0.00 TIP3 H +ATOM 69540 OH2 TIP3 15092 26.298 13.332 -45.062 1.00 0.00 TIP3 O +ATOM 69541 H1 TIP3 15092 25.364 13.579 -45.166 1.00 0.00 TIP3 H +ATOM 69542 H2 TIP3 15092 26.692 13.536 -45.904 1.00 0.00 TIP3 H +ATOM 69543 OH2 TIP3 15093 25.857 2.464 -43.300 1.00 0.00 TIP3 O +ATOM 69544 H1 TIP3 15093 26.463 3.211 -43.214 1.00 0.00 TIP3 H +ATOM 69545 H2 TIP3 15093 25.360 2.430 -42.457 1.00 0.00 TIP3 H +ATOM 69546 OH2 TIP3 15094 26.250 3.626 -34.114 1.00 0.00 TIP3 O +ATOM 69547 H1 TIP3 15094 26.334 4.141 -33.289 1.00 0.00 TIP3 H +ATOM 69548 H2 TIP3 15094 26.927 2.928 -34.066 1.00 0.00 TIP3 H +ATOM 69549 OH2 TIP3 15095 26.598 -0.418 -42.430 1.00 0.00 TIP3 O +ATOM 69550 H1 TIP3 15095 26.167 0.269 -41.893 1.00 0.00 TIP3 H +ATOM 69551 H2 TIP3 15095 27.229 0.162 -42.921 1.00 0.00 TIP3 H +ATOM 69552 OH2 TIP3 15096 23.555 14.052 -45.382 1.00 0.00 TIP3 O +ATOM 69553 H1 TIP3 15096 23.676 14.894 -45.882 1.00 0.00 TIP3 H +ATOM 69554 H2 TIP3 15096 23.386 14.351 -44.464 1.00 0.00 TIP3 H +ATOM 69555 OH2 TIP3 15097 22.244 0.694 -46.119 1.00 0.00 TIP3 O +ATOM 69556 H1 TIP3 15097 22.050 1.446 -45.514 1.00 0.00 TIP3 H +ATOM 69557 H2 TIP3 15097 22.979 0.387 -45.559 1.00 0.00 TIP3 H +ATOM 69558 OH2 TIP3 15098 32.271 1.487 -33.339 1.00 0.00 TIP3 O +ATOM 69559 H1 TIP3 15098 31.375 1.855 -33.498 1.00 0.00 TIP3 H +ATOM 69560 H2 TIP3 15098 32.652 1.488 -34.235 1.00 0.00 TIP3 H +ATOM 69561 OH2 TIP3 15099 31.007 5.313 -39.327 1.00 0.00 TIP3 O +ATOM 69562 H1 TIP3 15099 30.215 4.796 -39.585 1.00 0.00 TIP3 H +ATOM 69563 H2 TIP3 15099 31.514 4.643 -38.809 1.00 0.00 TIP3 H +ATOM 69564 OH2 TIP3 15100 20.404 11.330 -46.904 1.00 0.00 TIP3 O +ATOM 69565 H1 TIP3 15100 21.100 11.663 -46.296 1.00 0.00 TIP3 H +ATOM 69566 H2 TIP3 15100 20.972 10.690 -47.375 1.00 0.00 TIP3 H +ATOM 69567 OH2 TIP3 15101 18.808 3.882 -47.605 1.00 0.00 TIP3 O +ATOM 69568 H1 TIP3 15101 18.803 4.823 -47.330 1.00 0.00 TIP3 H +ATOM 69569 H2 TIP3 15101 17.898 3.711 -47.880 1.00 0.00 TIP3 H +ATOM 69570 OH2 TIP3 15102 32.125 14.565 -37.688 1.00 0.00 TIP3 O +ATOM 69571 H1 TIP3 15102 32.040 15.259 -38.374 1.00 0.00 TIP3 H +ATOM 69572 H2 TIP3 15102 33.092 14.616 -37.506 1.00 0.00 TIP3 H +ATOM 69573 OH2 TIP3 15103 19.584 -1.356 -38.788 1.00 0.00 TIP3 O +ATOM 69574 H1 TIP3 15103 19.429 -1.334 -39.767 1.00 0.00 TIP3 H +ATOM 69575 H2 TIP3 15103 19.192 -2.228 -38.562 1.00 0.00 TIP3 H +ATOM 69576 OH2 TIP3 15104 18.544 12.780 -42.602 1.00 0.00 TIP3 O +ATOM 69577 H1 TIP3 15104 17.743 13.116 -43.027 1.00 0.00 TIP3 H +ATOM 69578 H2 TIP3 15104 19.114 12.876 -43.395 1.00 0.00 TIP3 H +ATOM 69579 OH2 TIP3 15105 17.679 15.239 -31.347 1.00 0.00 TIP3 O +ATOM 69580 H1 TIP3 15105 18.387 15.036 -30.701 1.00 0.00 TIP3 H +ATOM 69581 H2 TIP3 15105 17.388 14.334 -31.584 1.00 0.00 TIP3 H +ATOM 69582 OH2 TIP3 15106 22.453 14.149 -29.787 1.00 0.00 TIP3 O +ATOM 69583 H1 TIP3 15106 23.203 13.639 -29.444 1.00 0.00 TIP3 H +ATOM 69584 H2 TIP3 15106 22.418 13.849 -30.716 1.00 0.00 TIP3 H +ATOM 69585 OH2 TIP3 15107 26.604 13.738 -48.485 1.00 0.00 TIP3 O +ATOM 69586 H1 TIP3 15107 25.971 13.091 -48.096 1.00 0.00 TIP3 H +ATOM 69587 H2 TIP3 15107 27.331 13.126 -48.655 1.00 0.00 TIP3 H +ATOM 69588 OH2 TIP3 15108 28.968 12.526 -31.022 1.00 0.00 TIP3 O +ATOM 69589 H1 TIP3 15108 28.629 11.661 -30.708 1.00 0.00 TIP3 H +ATOM 69590 H2 TIP3 15108 29.733 12.667 -30.432 1.00 0.00 TIP3 H +ATOM 69591 OH2 TIP3 15109 31.158 13.394 -48.198 1.00 0.00 TIP3 O +ATOM 69592 H1 TIP3 15109 31.408 12.606 -47.684 1.00 0.00 TIP3 H +ATOM 69593 H2 TIP3 15109 31.932 13.552 -48.762 1.00 0.00 TIP3 H +ATOM 69594 OH2 TIP3 15110 17.666 9.020 -30.394 1.00 0.00 TIP3 O +ATOM 69595 H1 TIP3 15110 17.805 8.082 -30.619 1.00 0.00 TIP3 H +ATOM 69596 H2 TIP3 15110 16.911 9.225 -30.971 1.00 0.00 TIP3 H +ATOM 69597 OH2 TIP3 15111 21.942 9.251 -48.434 1.00 0.00 TIP3 O +ATOM 69598 H1 TIP3 15111 22.126 8.593 -47.749 1.00 0.00 TIP3 H +ATOM 69599 H2 TIP3 15111 22.772 9.253 -48.943 1.00 0.00 TIP3 H +ATOM 69600 OH2 TIP3 15112 24.382 8.990 -30.992 1.00 0.00 TIP3 O +ATOM 69601 H1 TIP3 15112 24.061 9.334 -31.843 1.00 0.00 TIP3 H +ATOM 69602 H2 TIP3 15112 24.425 8.013 -31.128 1.00 0.00 TIP3 H +ATOM 69603 OH2 TIP3 15113 27.857 10.273 -48.647 1.00 0.00 TIP3 O +ATOM 69604 H1 TIP3 15113 27.214 10.645 -47.997 1.00 0.00 TIP3 H +ATOM 69605 H2 TIP3 15113 27.349 9.469 -48.882 1.00 0.00 TIP3 H +ATOM 69606 OH2 TIP3 15114 30.076 8.843 -33.631 1.00 0.00 TIP3 O +ATOM 69607 H1 TIP3 15114 30.898 9.389 -33.617 1.00 0.00 TIP3 H +ATOM 69608 H2 TIP3 15114 29.406 9.543 -33.571 1.00 0.00 TIP3 H +ATOM 69609 OH2 TIP3 15115 18.689 6.240 -30.987 1.00 0.00 TIP3 O +ATOM 69610 H1 TIP3 15115 19.002 5.336 -31.045 1.00 0.00 TIP3 H +ATOM 69611 H2 TIP3 15115 18.273 6.236 -30.102 1.00 0.00 TIP3 H +ATOM 69612 OH2 TIP3 15116 23.374 7.264 -45.871 1.00 0.00 TIP3 O +ATOM 69613 H1 TIP3 15116 22.705 6.793 -45.337 1.00 0.00 TIP3 H +ATOM 69614 H2 TIP3 15116 23.505 6.632 -46.596 1.00 0.00 TIP3 H +ATOM 69615 OH2 TIP3 15117 22.453 5.141 -33.688 1.00 0.00 TIP3 O +ATOM 69616 H1 TIP3 15117 21.891 5.873 -33.402 1.00 0.00 TIP3 H +ATOM 69617 H2 TIP3 15117 22.921 5.521 -34.447 1.00 0.00 TIP3 H +ATOM 69618 OH2 TIP3 15118 24.317 5.508 -47.755 1.00 0.00 TIP3 O +ATOM 69619 H1 TIP3 15118 24.154 5.537 -48.716 1.00 0.00 TIP3 H +ATOM 69620 H2 TIP3 15118 25.273 5.597 -47.635 1.00 0.00 TIP3 H +ATOM 69621 OH2 TIP3 15119 27.577 7.746 -30.283 1.00 0.00 TIP3 O +ATOM 69622 H1 TIP3 15119 28.520 7.675 -30.477 1.00 0.00 TIP3 H +ATOM 69623 H2 TIP3 15119 27.397 6.957 -29.745 1.00 0.00 TIP3 H +ATOM 69624 OH2 TIP3 15120 33.568 7.890 -48.351 1.00 0.00 TIP3 O +ATOM 69625 H1 TIP3 15120 33.435 7.533 -49.247 1.00 0.00 TIP3 H +ATOM 69626 H2 TIP3 15120 33.698 8.854 -48.513 1.00 0.00 TIP3 H +ATOM 69627 OH2 TIP3 15121 22.953 2.533 -32.634 1.00 0.00 TIP3 O +ATOM 69628 H1 TIP3 15121 23.053 1.829 -33.302 1.00 0.00 TIP3 H +ATOM 69629 H2 TIP3 15121 22.855 3.345 -33.171 1.00 0.00 TIP3 H +ATOM 69630 OH2 TIP3 15122 23.316 0.898 -35.038 1.00 0.00 TIP3 O +ATOM 69631 H1 TIP3 15122 23.822 1.371 -35.745 1.00 0.00 TIP3 H +ATOM 69632 H2 TIP3 15122 22.410 0.859 -35.423 1.00 0.00 TIP3 H +ATOM 69633 OH2 TIP3 15123 24.821 6.412 -34.810 1.00 0.00 TIP3 O +ATOM 69634 H1 TIP3 15123 25.617 6.237 -35.325 1.00 0.00 TIP3 H +ATOM 69635 H2 TIP3 15123 24.498 7.263 -35.150 1.00 0.00 TIP3 H +ATOM 69636 OH2 TIP3 15124 29.233 4.176 -29.958 1.00 0.00 TIP3 O +ATOM 69637 H1 TIP3 15124 29.449 3.226 -29.833 1.00 0.00 TIP3 H +ATOM 69638 H2 TIP3 15124 30.095 4.591 -29.804 1.00 0.00 TIP3 H +ATOM 69639 OH2 TIP3 15125 30.582 6.997 -31.640 1.00 0.00 TIP3 O +ATOM 69640 H1 TIP3 15125 30.340 7.690 -32.289 1.00 0.00 TIP3 H +ATOM 69641 H2 TIP3 15125 31.543 6.915 -31.827 1.00 0.00 TIP3 H +ATOM 69642 OH2 TIP3 15126 21.334 3.795 -30.689 1.00 0.00 TIP3 O +ATOM 69643 H1 TIP3 15126 20.564 3.211 -30.833 1.00 0.00 TIP3 H +ATOM 69644 H2 TIP3 15126 21.989 3.414 -31.303 1.00 0.00 TIP3 H +ATOM 69645 OH2 TIP3 15127 24.113 -1.651 -34.706 1.00 0.00 TIP3 O +ATOM 69646 H1 TIP3 15127 23.912 -0.687 -34.795 1.00 0.00 TIP3 H +ATOM 69647 H2 TIP3 15127 23.350 -2.037 -35.164 1.00 0.00 TIP3 H +ATOM 69648 OH2 TIP3 15128 25.367 2.692 -31.003 1.00 0.00 TIP3 O +ATOM 69649 H1 TIP3 15128 25.067 2.398 -30.113 1.00 0.00 TIP3 H +ATOM 69650 H2 TIP3 15128 24.602 2.461 -31.557 1.00 0.00 TIP3 H +ATOM 69651 OH2 TIP3 15129 28.075 1.779 -31.922 1.00 0.00 TIP3 O +ATOM 69652 H1 TIP3 15129 27.128 1.876 -31.743 1.00 0.00 TIP3 H +ATOM 69653 H2 TIP3 15129 28.353 1.195 -31.188 1.00 0.00 TIP3 H +ATOM 69654 OH2 TIP3 15130 29.642 0.392 -30.075 1.00 0.00 TIP3 O +ATOM 69655 H1 TIP3 15130 29.599 -0.574 -29.963 1.00 0.00 TIP3 H +ATOM 69656 H2 TIP3 15130 29.431 0.721 -29.166 1.00 0.00 TIP3 H +ATOM 69657 OH2 TIP3 15131 19.447 1.735 -30.897 1.00 0.00 TIP3 O +ATOM 69658 H1 TIP3 15131 19.652 0.976 -31.468 1.00 0.00 TIP3 H +ATOM 69659 H2 TIP3 15131 19.311 1.316 -30.025 1.00 0.00 TIP3 H +ATOM 69660 OH2 TIP3 15132 24.320 -2.189 -32.020 1.00 0.00 TIP3 O +ATOM 69661 H1 TIP3 15132 24.962 -2.927 -31.966 1.00 0.00 TIP3 H +ATOM 69662 H2 TIP3 15132 24.190 -2.137 -32.988 1.00 0.00 TIP3 H +ATOM 69663 OH2 TIP3 15133 24.710 -0.580 -29.907 1.00 0.00 TIP3 O +ATOM 69664 H1 TIP3 15133 24.474 -1.146 -30.674 1.00 0.00 TIP3 H +ATOM 69665 H2 TIP3 15133 24.054 0.134 -29.912 1.00 0.00 TIP3 H +ATOM 69666 OH2 TIP3 15134 24.105 16.338 -46.612 1.00 0.00 TIP3 O +ATOM 69667 H1 TIP3 15134 25.079 16.304 -46.572 1.00 0.00 TIP3 H +ATOM 69668 H2 TIP3 15134 24.011 16.859 -47.422 1.00 0.00 TIP3 H +ATOM 69669 OH2 TIP3 15135 17.674 10.851 -47.209 1.00 0.00 TIP3 O +ATOM 69670 H1 TIP3 15135 18.640 10.954 -47.026 1.00 0.00 TIP3 H +ATOM 69671 H2 TIP3 15135 17.737 10.187 -47.931 1.00 0.00 TIP3 H +ATOM 69672 OH2 TIP3 15136 16.500 16.203 -42.245 1.00 0.00 TIP3 O +ATOM 69673 H1 TIP3 15136 15.749 15.736 -42.676 1.00 0.00 TIP3 H +ATOM 69674 H2 TIP3 15136 16.735 15.603 -41.525 1.00 0.00 TIP3 H +ATOM 69675 OH2 TIP3 15137 17.322 14.402 -40.255 1.00 0.00 TIP3 O +ATOM 69676 H1 TIP3 15137 16.789 13.683 -39.927 1.00 0.00 TIP3 H +ATOM 69677 H2 TIP3 15137 17.542 14.835 -39.410 1.00 0.00 TIP3 H +ATOM 69678 OH2 TIP3 15138 34.760 15.161 -37.422 1.00 0.00 TIP3 O +ATOM 69679 H1 TIP3 15138 34.866 15.284 -36.464 1.00 0.00 TIP3 H +ATOM 69680 H2 TIP3 15138 35.515 15.671 -37.754 1.00 0.00 TIP3 H +ATOM 69681 OH2 TIP3 15139 34.369 14.775 -34.553 1.00 0.00 TIP3 O +ATOM 69682 H1 TIP3 15139 33.914 13.971 -34.884 1.00 0.00 TIP3 H +ATOM 69683 H2 TIP3 15139 34.867 14.318 -33.845 1.00 0.00 TIP3 H +ATOM 69684 OH2 TIP3 15140 32.605 10.205 -29.695 1.00 0.00 TIP3 O +ATOM 69685 H1 TIP3 15140 31.758 10.481 -29.300 1.00 0.00 TIP3 H +ATOM 69686 H2 TIP3 15140 33.143 11.022 -29.676 1.00 0.00 TIP3 H +ATOM 69687 OH2 TIP3 15141 34.182 8.810 -44.410 1.00 0.00 TIP3 O +ATOM 69688 H1 TIP3 15141 35.040 9.215 -44.197 1.00 0.00 TIP3 H +ATOM 69689 H2 TIP3 15141 34.137 8.120 -43.715 1.00 0.00 TIP3 H +ATOM 69690 OH2 TIP3 15142 34.458 6.885 -42.526 1.00 0.00 TIP3 O +ATOM 69691 H1 TIP3 15142 33.721 6.397 -42.102 1.00 0.00 TIP3 H +ATOM 69692 H2 TIP3 15142 35.088 7.043 -41.799 1.00 0.00 TIP3 H +ATOM 69693 OH2 TIP3 15143 34.286 9.547 -37.548 1.00 0.00 TIP3 O +ATOM 69694 H1 TIP3 15143 35.132 9.222 -37.899 1.00 0.00 TIP3 H +ATOM 69695 H2 TIP3 15143 34.419 10.515 -37.667 1.00 0.00 TIP3 H +ATOM 69696 OH2 TIP3 15144 32.815 12.459 -35.257 1.00 0.00 TIP3 O +ATOM 69697 H1 TIP3 15144 32.179 12.833 -34.626 1.00 0.00 TIP3 H +ATOM 69698 H2 TIP3 15144 32.250 12.115 -35.976 1.00 0.00 TIP3 H +ATOM 69699 OH2 TIP3 15145 34.828 6.700 -46.108 1.00 0.00 TIP3 O +ATOM 69700 H1 TIP3 15145 34.232 6.997 -46.826 1.00 0.00 TIP3 H +ATOM 69701 H2 TIP3 15145 34.726 7.438 -45.471 1.00 0.00 TIP3 H +ATOM 69702 OH2 TIP3 15146 33.265 3.944 -47.619 1.00 0.00 TIP3 O +ATOM 69703 H1 TIP3 15146 33.306 4.617 -48.308 1.00 0.00 TIP3 H +ATOM 69704 H2 TIP3 15146 32.977 3.157 -48.116 1.00 0.00 TIP3 H +ATOM 69705 OH2 TIP3 15147 32.351 5.354 -41.867 1.00 0.00 TIP3 O +ATOM 69706 H1 TIP3 15147 32.155 4.415 -41.988 1.00 0.00 TIP3 H +ATOM 69707 H2 TIP3 15147 31.914 5.542 -41.021 1.00 0.00 TIP3 H +ATOM 69708 OH2 TIP3 15148 17.382 7.588 -37.849 1.00 0.00 TIP3 O +ATOM 69709 H1 TIP3 15148 17.487 7.332 -38.794 1.00 0.00 TIP3 H +ATOM 69710 H2 TIP3 15148 18.215 7.217 -37.490 1.00 0.00 TIP3 H +ATOM 69711 OH2 TIP3 15149 33.189 7.308 -32.210 1.00 0.00 TIP3 O +ATOM 69712 H1 TIP3 15149 33.820 6.576 -32.074 1.00 0.00 TIP3 H +ATOM 69713 H2 TIP3 15149 33.788 8.092 -32.234 1.00 0.00 TIP3 H +ATOM 69714 OH2 TIP3 15150 34.756 5.216 -31.579 1.00 0.00 TIP3 O +ATOM 69715 H1 TIP3 15150 33.865 4.834 -31.728 1.00 0.00 TIP3 H +ATOM 69716 H2 TIP3 15150 35.308 4.402 -31.651 1.00 0.00 TIP3 H +ATOM 69717 OH2 TIP3 15151 32.348 1.644 -48.407 1.00 0.00 TIP3 O +ATOM 69718 H1 TIP3 15151 32.935 1.286 -47.713 1.00 0.00 TIP3 H +ATOM 69719 H2 TIP3 15151 31.467 1.244 -48.259 1.00 0.00 TIP3 H +ATOM 69720 OH2 TIP3 15152 31.952 2.949 -43.536 1.00 0.00 TIP3 O +ATOM 69721 H1 TIP3 15152 32.279 2.044 -43.321 1.00 0.00 TIP3 H +ATOM 69722 H2 TIP3 15152 32.798 3.349 -43.787 1.00 0.00 TIP3 H +ATOM 69723 OH2 TIP3 15153 32.985 3.981 -38.183 1.00 0.00 TIP3 O +ATOM 69724 H1 TIP3 15153 33.811 3.497 -37.988 1.00 0.00 TIP3 H +ATOM 69725 H2 TIP3 15153 32.409 3.579 -37.475 1.00 0.00 TIP3 H +ATOM 69726 OH2 TIP3 15154 32.829 4.264 -35.037 1.00 0.00 TIP3 O +ATOM 69727 H1 TIP3 15154 31.853 4.350 -34.962 1.00 0.00 TIP3 H +ATOM 69728 H2 TIP3 15154 33.097 5.151 -35.314 1.00 0.00 TIP3 H +ATOM 69729 OH2 TIP3 15155 17.049 2.574 -31.834 1.00 0.00 TIP3 O +ATOM 69730 H1 TIP3 15155 17.944 2.519 -31.437 1.00 0.00 TIP3 H +ATOM 69731 H2 TIP3 15155 16.544 1.895 -31.349 1.00 0.00 TIP3 H +ATOM 69732 OH2 TIP3 15156 35.069 -2.280 -29.979 1.00 0.00 TIP3 O +ATOM 69733 H1 TIP3 15156 35.533 -2.627 -30.753 1.00 0.00 TIP3 H +ATOM 69734 H2 TIP3 15156 35.129 -1.306 -30.120 1.00 0.00 TIP3 H +ATOM 69735 OH2 TIP3 15157 32.673 0.265 -43.483 1.00 0.00 TIP3 O +ATOM 69736 H1 TIP3 15157 32.933 -0.156 -42.629 1.00 0.00 TIP3 H +ATOM 69737 H2 TIP3 15157 32.090 -0.430 -43.837 1.00 0.00 TIP3 H +ATOM 69738 OH2 TIP3 15158 18.113 1.056 -38.622 1.00 0.00 TIP3 O +ATOM 69739 H1 TIP3 15158 18.612 0.211 -38.627 1.00 0.00 TIP3 H +ATOM 69740 H2 TIP3 15158 18.807 1.711 -38.499 1.00 0.00 TIP3 H +ATOM 69741 OH2 TIP3 15159 16.453 4.047 -37.791 1.00 0.00 TIP3 O +ATOM 69742 H1 TIP3 15159 17.018 3.791 -38.555 1.00 0.00 TIP3 H +ATOM 69743 H2 TIP3 15159 16.927 4.848 -37.528 1.00 0.00 TIP3 H +ATOM 69744 OH2 TIP3 15160 34.666 0.491 -32.724 1.00 0.00 TIP3 O +ATOM 69745 H1 TIP3 15160 33.978 0.786 -32.078 1.00 0.00 TIP3 H +ATOM 69746 H2 TIP3 15160 34.608 -0.412 -32.425 1.00 0.00 TIP3 H +ATOM 69747 OH2 TIP3 15161 34.504 0.290 -46.928 1.00 0.00 TIP3 O +ATOM 69748 H1 TIP3 15161 35.034 -0.457 -47.289 1.00 0.00 TIP3 H +ATOM 69749 H2 TIP3 15161 35.208 0.947 -46.767 1.00 0.00 TIP3 H +ATOM 69750 OH2 TIP3 15162 17.445 0.432 -44.049 1.00 0.00 TIP3 O +ATOM 69751 H1 TIP3 15162 16.480 0.307 -43.859 1.00 0.00 TIP3 H +ATOM 69752 H2 TIP3 15162 17.442 1.038 -44.814 1.00 0.00 TIP3 H +ATOM 69753 OH2 TIP3 15163 31.562 15.258 -41.796 1.00 0.00 TIP3 O +ATOM 69754 H1 TIP3 15163 32.274 14.978 -42.418 1.00 0.00 TIP3 H +ATOM 69755 H2 TIP3 15163 32.038 15.750 -41.117 1.00 0.00 TIP3 H +ATOM 69756 OH2 TIP3 15164 16.803 -1.071 -35.445 1.00 0.00 TIP3 O +ATOM 69757 H1 TIP3 15164 16.156 -1.353 -34.789 1.00 0.00 TIP3 H +ATOM 69758 H2 TIP3 15164 16.401 -0.435 -36.063 1.00 0.00 TIP3 H +ATOM 69759 OH2 TIP3 15165 19.020 12.133 -31.301 1.00 0.00 TIP3 O +ATOM 69760 H1 TIP3 15165 18.169 12.333 -31.727 1.00 0.00 TIP3 H +ATOM 69761 H2 TIP3 15165 18.761 12.043 -30.380 1.00 0.00 TIP3 H +ATOM 69762 OH2 TIP3 15166 21.872 13.144 -35.091 1.00 0.00 TIP3 O +ATOM 69763 H1 TIP3 15166 21.610 14.070 -35.212 1.00 0.00 TIP3 H +ATOM 69764 H2 TIP3 15166 22.827 13.257 -35.281 1.00 0.00 TIP3 H +ATOM 69765 OH2 TIP3 15167 26.231 14.592 -32.096 1.00 0.00 TIP3 O +ATOM 69766 H1 TIP3 15167 26.364 14.253 -31.176 1.00 0.00 TIP3 H +ATOM 69767 H2 TIP3 15167 27.139 14.895 -32.320 1.00 0.00 TIP3 H +ATOM 69768 OH2 TIP3 15168 28.510 15.860 -32.795 1.00 0.00 TIP3 O +ATOM 69769 H1 TIP3 15168 29.250 15.293 -33.051 1.00 0.00 TIP3 H +ATOM 69770 H2 TIP3 15168 28.868 16.284 -31.977 1.00 0.00 TIP3 H +ATOM 69771 OH2 TIP3 15169 33.415 -1.662 -33.611 1.00 0.00 TIP3 O +ATOM 69772 H1 TIP3 15169 32.718 -1.135 -34.048 1.00 0.00 TIP3 H +ATOM 69773 H2 TIP3 15169 33.663 -2.301 -34.301 1.00 0.00 TIP3 H +ATOM 69774 OH2 TIP3 15170 19.336 16.397 -35.017 1.00 0.00 TIP3 O +ATOM 69775 H1 TIP3 15170 18.598 16.917 -35.378 1.00 0.00 TIP3 H +ATOM 69776 H2 TIP3 15170 19.055 16.260 -34.101 1.00 0.00 TIP3 H +ATOM 69777 OH2 TIP3 15171 21.735 15.933 -36.099 1.00 0.00 TIP3 O +ATOM 69778 H1 TIP3 15171 20.925 16.133 -35.562 1.00 0.00 TIP3 H +ATOM 69779 H2 TIP3 15171 21.797 16.751 -36.600 1.00 0.00 TIP3 H +ATOM 69780 OH2 TIP3 15172 26.388 15.836 -36.750 1.00 0.00 TIP3 O +ATOM 69781 H1 TIP3 15172 26.087 16.432 -37.454 1.00 0.00 TIP3 H +ATOM 69782 H2 TIP3 15172 26.623 16.475 -36.045 1.00 0.00 TIP3 H +ATOM 69783 OH2 TIP3 15173 28.715 14.649 -35.666 1.00 0.00 TIP3 O +ATOM 69784 H1 TIP3 15173 27.951 14.970 -36.177 1.00 0.00 TIP3 H +ATOM 69785 H2 TIP3 15173 29.300 15.418 -35.787 1.00 0.00 TIP3 H +ATOM 69786 OH2 TIP3 15174 31.307 16.241 -35.544 1.00 0.00 TIP3 O +ATOM 69787 H1 TIP3 15174 31.348 17.198 -35.775 1.00 0.00 TIP3 H +ATOM 69788 H2 TIP3 15174 31.563 15.835 -36.395 1.00 0.00 TIP3 H +ATOM 69789 OH2 TIP3 15175 18.848 15.087 -38.043 1.00 0.00 TIP3 O +ATOM 69790 H1 TIP3 15175 18.656 14.601 -37.210 1.00 0.00 TIP3 H +ATOM 69791 H2 TIP3 15175 19.575 14.550 -38.412 1.00 0.00 TIP3 H +ATOM 69792 OH2 TIP3 15176 20.870 13.714 -39.373 1.00 0.00 TIP3 O +ATOM 69793 H1 TIP3 15176 20.678 12.773 -39.210 1.00 0.00 TIP3 H +ATOM 69794 H2 TIP3 15176 21.794 13.756 -39.008 1.00 0.00 TIP3 H +ATOM 69795 OH2 TIP3 15177 23.271 14.119 -38.425 1.00 0.00 TIP3 O +ATOM 69796 H1 TIP3 15177 23.771 13.375 -38.813 1.00 0.00 TIP3 H +ATOM 69797 H2 TIP3 15177 23.628 14.162 -37.527 1.00 0.00 TIP3 H +ATOM 69798 OH2 TIP3 15178 26.830 -0.129 -39.500 1.00 0.00 TIP3 O +ATOM 69799 H1 TIP3 15178 26.250 -0.814 -39.123 1.00 0.00 TIP3 H +ATOM 69800 H2 TIP3 15178 27.505 -0.630 -39.968 1.00 0.00 TIP3 H +ATOM 69801 OH2 TIP3 15179 32.102 -1.970 -39.302 1.00 0.00 TIP3 O +ATOM 69802 H1 TIP3 15179 32.585 -1.441 -39.979 1.00 0.00 TIP3 H +ATOM 69803 H2 TIP3 15179 31.173 -1.750 -39.556 1.00 0.00 TIP3 H +ATOM 69804 OH2 TIP3 15180 33.490 -0.840 -41.239 1.00 0.00 TIP3 O +ATOM 69805 H1 TIP3 15180 34.249 -1.417 -41.499 1.00 0.00 TIP3 H +ATOM 69806 H2 TIP3 15180 34.055 -0.077 -40.979 1.00 0.00 TIP3 H +ATOM 69807 OH2 TIP3 15181 19.151 -1.661 -41.436 1.00 0.00 TIP3 O +ATOM 69808 H1 TIP3 15181 18.453 -1.731 -42.106 1.00 0.00 TIP3 H +ATOM 69809 H2 TIP3 15181 19.679 -2.455 -41.631 1.00 0.00 TIP3 H +ATOM 69810 OH2 TIP3 15182 18.075 -1.709 -45.857 1.00 0.00 TIP3 O +ATOM 69811 H1 TIP3 15182 18.591 -1.026 -46.312 1.00 0.00 TIP3 H +ATOM 69812 H2 TIP3 15182 17.522 -1.180 -45.255 1.00 0.00 TIP3 H +ATOM 69813 OH2 TIP3 15183 23.730 -1.574 -41.748 1.00 0.00 TIP3 O +ATOM 69814 H1 TIP3 15183 24.622 -1.221 -41.877 1.00 0.00 TIP3 H +ATOM 69815 H2 TIP3 15183 23.740 -1.814 -40.823 1.00 0.00 TIP3 H +ATOM 69816 OH2 TIP3 15184 29.567 -1.605 -40.204 1.00 0.00 TIP3 O +ATOM 69817 H1 TIP3 15184 29.385 -1.404 -41.133 1.00 0.00 TIP3 H +ATOM 69818 H2 TIP3 15184 29.061 -2.450 -40.058 1.00 0.00 TIP3 H +ATOM 69819 OH2 TIP3 15185 30.782 -1.521 -44.522 1.00 0.00 TIP3 O +ATOM 69820 H1 TIP3 15185 30.002 -0.946 -44.584 1.00 0.00 TIP3 H +ATOM 69821 H2 TIP3 15185 30.356 -2.375 -44.242 1.00 0.00 TIP3 H +ATOM 69822 OH2 TIP3 15186 17.861 14.221 -44.724 1.00 0.00 TIP3 O +ATOM 69823 H1 TIP3 15186 17.316 14.174 -45.527 1.00 0.00 TIP3 H +ATOM 69824 H2 TIP3 15186 17.996 15.182 -44.688 1.00 0.00 TIP3 H +ATOM 69825 OH2 TIP3 15187 19.857 0.213 -47.337 1.00 0.00 TIP3 O +ATOM 69826 H1 TIP3 15187 20.384 -0.425 -47.850 1.00 0.00 TIP3 H +ATOM 69827 H2 TIP3 15187 20.547 0.542 -46.727 1.00 0.00 TIP3 H +ATOM 69828 OH2 TIP3 15188 25.121 0.395 -45.014 1.00 0.00 TIP3 O +ATOM 69829 H1 TIP3 15188 25.140 -0.131 -44.198 1.00 0.00 TIP3 H +ATOM 69830 H2 TIP3 15188 24.967 1.259 -44.555 1.00 0.00 TIP3 H +ATOM 69831 OH2 TIP3 15189 26.827 15.737 -46.717 1.00 0.00 TIP3 O +ATOM 69832 H1 TIP3 15189 27.799 15.725 -46.718 1.00 0.00 TIP3 H +ATOM 69833 H2 TIP3 15189 26.660 14.993 -47.332 1.00 0.00 TIP3 H +ATOM 69834 OH2 TIP3 15190 33.225 15.015 -43.787 1.00 0.00 TIP3 O +ATOM 69835 H1 TIP3 15190 33.317 14.195 -44.328 1.00 0.00 TIP3 H +ATOM 69836 H2 TIP3 15190 33.464 15.708 -44.429 1.00 0.00 TIP3 H +ATOM 69837 OH2 TIP3 15191 19.148 -0.933 -32.114 1.00 0.00 TIP3 O +ATOM 69838 H1 TIP3 15191 18.745 -1.750 -31.758 1.00 0.00 TIP3 H +ATOM 69839 H2 TIP3 15191 20.047 -0.996 -31.709 1.00 0.00 TIP3 H +ATOM 69840 OH2 TIP3 15192 21.161 -1.544 -30.387 1.00 0.00 TIP3 O +ATOM 69841 H1 TIP3 15192 22.046 -1.865 -30.640 1.00 0.00 TIP3 H +ATOM 69842 H2 TIP3 15192 20.826 -2.388 -30.027 1.00 0.00 TIP3 H +ATOM 69843 OH2 TIP3 15193 19.742 15.215 -47.841 1.00 0.00 TIP3 O +ATOM 69844 H1 TIP3 15193 19.490 15.467 -46.943 1.00 0.00 TIP3 H +ATOM 69845 H2 TIP3 15193 20.524 14.645 -47.708 1.00 0.00 TIP3 H +ATOM 69846 OH2 TIP3 15194 29.550 -2.317 -30.332 1.00 0.00 TIP3 O +ATOM 69847 H1 TIP3 15194 29.619 -2.717 -29.438 1.00 0.00 TIP3 H +ATOM 69848 H2 TIP3 15194 30.487 -2.234 -30.580 1.00 0.00 TIP3 H +ATOM 69849 OH2 TIP3 15195 32.780 13.817 -31.683 1.00 0.00 TIP3 O +ATOM 69850 H1 TIP3 15195 31.999 13.645 -32.250 1.00 0.00 TIP3 H +ATOM 69851 H2 TIP3 15195 32.648 14.760 -31.492 1.00 0.00 TIP3 H +ATOM 69852 OH2 TIP3 15196 38.384 6.666 -36.584 1.00 0.00 TIP3 O +ATOM 69853 H1 TIP3 15196 38.552 5.886 -36.002 1.00 0.00 TIP3 H +ATOM 69854 H2 TIP3 15196 39.229 7.133 -36.476 1.00 0.00 TIP3 H +ATOM 69855 OH2 TIP3 15197 39.030 10.649 -37.912 1.00 0.00 TIP3 O +ATOM 69856 H1 TIP3 15197 38.961 9.872 -38.509 1.00 0.00 TIP3 H +ATOM 69857 H2 TIP3 15197 39.953 10.919 -38.077 1.00 0.00 TIP3 H +ATOM 69858 OH2 TIP3 15198 35.953 4.598 -42.730 1.00 0.00 TIP3 O +ATOM 69859 H1 TIP3 15198 35.505 5.453 -42.795 1.00 0.00 TIP3 H +ATOM 69860 H2 TIP3 15198 35.365 4.000 -43.200 1.00 0.00 TIP3 H +ATOM 69861 OH2 TIP3 15199 36.712 6.771 -40.470 1.00 0.00 TIP3 O +ATOM 69862 H1 TIP3 15199 37.076 5.947 -40.084 1.00 0.00 TIP3 H +ATOM 69863 H2 TIP3 15199 37.386 6.933 -41.158 1.00 0.00 TIP3 H +ATOM 69864 OH2 TIP3 15200 37.416 4.338 -39.522 1.00 0.00 TIP3 O +ATOM 69865 H1 TIP3 15200 38.043 3.781 -39.020 1.00 0.00 TIP3 H +ATOM 69866 H2 TIP3 15200 37.563 3.944 -40.408 1.00 0.00 TIP3 H +ATOM 69867 OH2 TIP3 15201 39.624 1.015 -36.118 1.00 0.00 TIP3 O +ATOM 69868 H1 TIP3 15201 39.296 1.340 -36.985 1.00 0.00 TIP3 H +ATOM 69869 H2 TIP3 15201 38.857 1.169 -35.533 1.00 0.00 TIP3 H +ATOM 69870 OH2 TIP3 15202 39.089 2.342 -38.309 1.00 0.00 TIP3 O +ATOM 69871 H1 TIP3 15202 39.560 3.035 -37.778 1.00 0.00 TIP3 H +ATOM 69872 H2 TIP3 15202 39.720 2.120 -39.025 1.00 0.00 TIP3 H +ATOM 69873 OH2 TIP3 15203 36.703 10.039 -44.328 1.00 0.00 TIP3 O +ATOM 69874 H1 TIP3 15203 36.437 10.450 -45.164 1.00 0.00 TIP3 H +ATOM 69875 H2 TIP3 15203 36.811 10.836 -43.761 1.00 0.00 TIP3 H +ATOM 69876 OH2 TIP3 15204 38.909 7.026 -33.848 1.00 0.00 TIP3 O +ATOM 69877 H1 TIP3 15204 39.110 7.714 -33.191 1.00 0.00 TIP3 H +ATOM 69878 H2 TIP3 15204 37.971 7.195 -34.019 1.00 0.00 TIP3 H +ATOM 69879 OH2 TIP3 15205 39.838 6.897 -43.738 1.00 0.00 TIP3 O +ATOM 69880 H1 TIP3 15205 39.588 7.648 -44.306 1.00 0.00 TIP3 H +ATOM 69881 H2 TIP3 15205 39.220 6.199 -43.950 1.00 0.00 TIP3 H +ATOM 69882 OH2 TIP3 15206 35.978 9.170 -34.852 1.00 0.00 TIP3 O +ATOM 69883 H1 TIP3 15206 35.538 9.120 -35.709 1.00 0.00 TIP3 H +ATOM 69884 H2 TIP3 15206 36.103 8.237 -34.589 1.00 0.00 TIP3 H +ATOM 69885 OH2 TIP3 15207 35.805 11.877 -37.971 1.00 0.00 TIP3 O +ATOM 69886 H1 TIP3 15207 36.763 11.829 -38.086 1.00 0.00 TIP3 H +ATOM 69887 H2 TIP3 15207 35.691 12.750 -37.578 1.00 0.00 TIP3 H +ATOM 69888 OH2 TIP3 15208 38.878 14.482 -41.850 1.00 0.00 TIP3 O +ATOM 69889 H1 TIP3 15208 38.973 14.324 -40.895 1.00 0.00 TIP3 H +ATOM 69890 H2 TIP3 15208 37.932 14.346 -41.995 1.00 0.00 TIP3 H +ATOM 69891 OH2 TIP3 15209 38.313 10.600 -33.833 1.00 0.00 TIP3 O +ATOM 69892 H1 TIP3 15209 38.542 10.162 -32.994 1.00 0.00 TIP3 H +ATOM 69893 H2 TIP3 15209 37.507 10.138 -34.137 1.00 0.00 TIP3 H +ATOM 69894 OH2 TIP3 15210 38.542 4.254 -35.022 1.00 0.00 TIP3 O +ATOM 69895 H1 TIP3 15210 38.771 4.575 -34.145 1.00 0.00 TIP3 H +ATOM 69896 H2 TIP3 15210 38.327 3.329 -34.837 1.00 0.00 TIP3 H +ATOM 69897 OH2 TIP3 15211 35.303 2.090 -41.221 1.00 0.00 TIP3 O +ATOM 69898 H1 TIP3 15211 35.713 1.692 -40.440 1.00 0.00 TIP3 H +ATOM 69899 H2 TIP3 15211 35.527 1.379 -41.837 1.00 0.00 TIP3 H +ATOM 69900 OH2 TIP3 15212 36.640 2.056 -45.701 1.00 0.00 TIP3 O +ATOM 69901 H1 TIP3 15212 37.163 2.629 -46.297 1.00 0.00 TIP3 H +ATOM 69902 H2 TIP3 15212 35.993 2.720 -45.385 1.00 0.00 TIP3 H +ATOM 69903 OH2 TIP3 15213 38.290 3.273 -42.012 1.00 0.00 TIP3 O +ATOM 69904 H1 TIP3 15213 37.391 3.278 -42.347 1.00 0.00 TIP3 H +ATOM 69905 H2 TIP3 15213 38.649 2.387 -42.190 1.00 0.00 TIP3 H +ATOM 69906 OH2 TIP3 15214 38.907 9.049 -31.698 1.00 0.00 TIP3 O +ATOM 69907 H1 TIP3 15214 39.484 9.319 -30.988 1.00 0.00 TIP3 H +ATOM 69908 H2 TIP3 15214 38.061 9.072 -31.198 1.00 0.00 TIP3 H +ATOM 69909 OH2 TIP3 15215 -40.656 0.463 -42.477 1.00 0.00 TIP3 O +ATOM 69910 H1 TIP3 15215 -40.901 -0.488 -42.333 1.00 0.00 TIP3 H +ATOM 69911 H2 TIP3 15215 -39.743 0.369 -42.793 1.00 0.00 TIP3 H +ATOM 69912 OH2 TIP3 15216 39.039 8.314 -39.194 1.00 0.00 TIP3 O +ATOM 69913 H1 TIP3 15216 39.826 8.310 -39.771 1.00 0.00 TIP3 H +ATOM 69914 H2 TIP3 15216 39.267 7.586 -38.581 1.00 0.00 TIP3 H +ATOM 69915 OH2 TIP3 15217 36.224 6.775 -33.682 1.00 0.00 TIP3 O +ATOM 69916 H1 TIP3 15217 36.387 6.302 -32.843 1.00 0.00 TIP3 H +ATOM 69917 H2 TIP3 15217 35.571 6.175 -34.090 1.00 0.00 TIP3 H +ATOM 69918 OH2 TIP3 15218 37.387 6.636 -47.043 1.00 0.00 TIP3 O +ATOM 69919 H1 TIP3 15218 37.926 7.320 -46.607 1.00 0.00 TIP3 H +ATOM 69920 H2 TIP3 15218 36.470 6.920 -46.843 1.00 0.00 TIP3 H +ATOM 69921 OH2 TIP3 15219 37.761 1.405 -34.295 1.00 0.00 TIP3 O +ATOM 69922 H1 TIP3 15219 36.916 1.877 -34.222 1.00 0.00 TIP3 H +ATOM 69923 H2 TIP3 15219 37.680 0.685 -33.642 1.00 0.00 TIP3 H +ATOM 69924 OH2 TIP3 15220 37.536 13.261 -35.745 1.00 0.00 TIP3 O +ATOM 69925 H1 TIP3 15220 37.709 12.306 -35.707 1.00 0.00 TIP3 H +ATOM 69926 H2 TIP3 15220 37.716 13.546 -34.843 1.00 0.00 TIP3 H +ATOM 69927 OH2 TIP3 15221 38.800 8.566 -45.552 1.00 0.00 TIP3 O +ATOM 69928 H1 TIP3 15221 38.069 8.937 -45.016 1.00 0.00 TIP3 H +ATOM 69929 H2 TIP3 15221 39.212 9.393 -45.836 1.00 0.00 TIP3 H +ATOM 69930 OH2 TIP3 15222 39.108 11.174 -46.712 1.00 0.00 TIP3 O +ATOM 69931 H1 TIP3 15222 39.732 11.812 -46.317 1.00 0.00 TIP3 H +ATOM 69932 H2 TIP3 15222 39.754 10.746 -47.303 1.00 0.00 TIP3 H +ATOM 69933 OH2 TIP3 15223 37.623 3.875 -47.545 1.00 0.00 TIP3 O +ATOM 69934 H1 TIP3 15223 37.634 4.843 -47.385 1.00 0.00 TIP3 H +ATOM 69935 H2 TIP3 15223 36.746 3.715 -47.919 1.00 0.00 TIP3 H +ATOM 69936 OH2 TIP3 15224 38.558 -1.348 -38.848 1.00 0.00 TIP3 O +ATOM 69937 H1 TIP3 15224 38.202 -1.207 -39.747 1.00 0.00 TIP3 H +ATOM 69938 H2 TIP3 15224 38.111 -2.161 -38.569 1.00 0.00 TIP3 H +ATOM 69939 OH2 TIP3 15225 37.262 12.380 -42.825 1.00 0.00 TIP3 O +ATOM 69940 H1 TIP3 15225 36.526 13.008 -42.717 1.00 0.00 TIP3 H +ATOM 69941 H2 TIP3 15225 37.850 12.960 -43.337 1.00 0.00 TIP3 H +ATOM 69942 OH2 TIP3 15226 36.571 15.170 -31.446 1.00 0.00 TIP3 O +ATOM 69943 H1 TIP3 15226 37.130 15.017 -30.665 1.00 0.00 TIP3 H +ATOM 69944 H2 TIP3 15226 36.153 14.294 -31.537 1.00 0.00 TIP3 H +ATOM 69945 OH2 TIP3 15227 36.596 8.911 -30.385 1.00 0.00 TIP3 O +ATOM 69946 H1 TIP3 15227 36.619 8.011 -30.727 1.00 0.00 TIP3 H +ATOM 69947 H2 TIP3 15227 35.847 9.325 -30.864 1.00 0.00 TIP3 H +ATOM 69948 OH2 TIP3 15228 37.494 6.213 -31.001 1.00 0.00 TIP3 O +ATOM 69949 H1 TIP3 15228 37.800 5.307 -31.128 1.00 0.00 TIP3 H +ATOM 69950 H2 TIP3 15228 37.245 6.211 -30.064 1.00 0.00 TIP3 H +ATOM 69951 OH2 TIP3 15229 38.113 1.742 -31.010 1.00 0.00 TIP3 O +ATOM 69952 H1 TIP3 15229 38.475 1.010 -31.536 1.00 0.00 TIP3 H +ATOM 69953 H2 TIP3 15229 38.332 1.446 -30.109 1.00 0.00 TIP3 H +ATOM 69954 OH2 TIP3 15230 36.482 10.885 -47.200 1.00 0.00 TIP3 O +ATOM 69955 H1 TIP3 15230 37.438 10.960 -46.989 1.00 0.00 TIP3 H +ATOM 69956 H2 TIP3 15230 36.523 10.238 -47.942 1.00 0.00 TIP3 H +ATOM 69957 OH2 TIP3 15231 35.534 15.271 -42.587 1.00 0.00 TIP3 O +ATOM 69958 H1 TIP3 15231 34.614 15.582 -42.708 1.00 0.00 TIP3 H +ATOM 69959 H2 TIP3 15231 35.699 15.616 -41.678 1.00 0.00 TIP3 H +ATOM 69960 OH2 TIP3 15232 36.190 14.333 -40.250 1.00 0.00 TIP3 O +ATOM 69961 H1 TIP3 15232 35.799 13.478 -40.055 1.00 0.00 TIP3 H +ATOM 69962 H2 TIP3 15232 36.455 14.698 -39.389 1.00 0.00 TIP3 H +ATOM 69963 OH2 TIP3 15233 36.275 7.537 -37.890 1.00 0.00 TIP3 O +ATOM 69964 H1 TIP3 15233 36.521 7.420 -38.840 1.00 0.00 TIP3 H +ATOM 69965 H2 TIP3 15233 37.160 7.337 -37.488 1.00 0.00 TIP3 H +ATOM 69966 OH2 TIP3 15234 35.817 2.824 -31.736 1.00 0.00 TIP3 O +ATOM 69967 H1 TIP3 15234 36.719 2.517 -31.481 1.00 0.00 TIP3 H +ATOM 69968 H2 TIP3 15234 35.349 2.003 -31.458 1.00 0.00 TIP3 H +ATOM 69969 OH2 TIP3 15235 36.899 1.118 -38.161 1.00 0.00 TIP3 O +ATOM 69970 H1 TIP3 15235 37.281 0.335 -38.622 1.00 0.00 TIP3 H +ATOM 69971 H2 TIP3 15235 37.628 1.732 -38.408 1.00 0.00 TIP3 H +ATOM 69972 OH2 TIP3 15236 35.521 3.754 -37.803 1.00 0.00 TIP3 O +ATOM 69973 H1 TIP3 15236 35.985 3.565 -38.645 1.00 0.00 TIP3 H +ATOM 69974 H2 TIP3 15236 36.078 4.468 -37.491 1.00 0.00 TIP3 H +ATOM 69975 OH2 TIP3 15237 35.701 0.162 -43.980 1.00 0.00 TIP3 O +ATOM 69976 H1 TIP3 15237 34.792 0.478 -43.876 1.00 0.00 TIP3 H +ATOM 69977 H2 TIP3 15237 36.117 0.878 -44.484 1.00 0.00 TIP3 H +ATOM 69978 OH2 TIP3 15238 35.475 -1.113 -35.583 1.00 0.00 TIP3 O +ATOM 69979 H1 TIP3 15238 34.991 -1.081 -34.734 1.00 0.00 TIP3 H +ATOM 69980 H2 TIP3 15238 35.268 -0.238 -35.943 1.00 0.00 TIP3 H +ATOM 69981 OH2 TIP3 15239 37.942 12.112 -31.225 1.00 0.00 TIP3 O +ATOM 69982 H1 TIP3 15239 37.155 12.242 -31.781 1.00 0.00 TIP3 H +ATOM 69983 H2 TIP3 15239 37.452 12.013 -30.399 1.00 0.00 TIP3 H +ATOM 69984 OH2 TIP3 15240 38.181 16.427 -34.967 1.00 0.00 TIP3 O +ATOM 69985 H1 TIP3 15240 37.437 16.844 -35.443 1.00 0.00 TIP3 H +ATOM 69986 H2 TIP3 15240 37.811 16.137 -34.134 1.00 0.00 TIP3 H +ATOM 69987 OH2 TIP3 15241 37.453 15.024 -37.961 1.00 0.00 TIP3 O +ATOM 69988 H1 TIP3 15241 37.549 14.602 -37.094 1.00 0.00 TIP3 H +ATOM 69989 H2 TIP3 15241 38.276 14.747 -38.420 1.00 0.00 TIP3 H +ATOM 69990 OH2 TIP3 15242 39.289 13.661 -39.216 1.00 0.00 TIP3 O +ATOM 69991 H1 TIP3 15242 39.393 12.709 -39.086 1.00 0.00 TIP3 H +ATOM 69992 H2 TIP3 15242 40.165 13.933 -38.877 1.00 0.00 TIP3 H +ATOM 69993 OH2 TIP3 15243 38.310 -1.738 -41.914 1.00 0.00 TIP3 O +ATOM 69994 H1 TIP3 15243 37.331 -1.666 -41.906 1.00 0.00 TIP3 H +ATOM 69995 H2 TIP3 15243 38.518 -2.553 -41.476 1.00 0.00 TIP3 H +ATOM 69996 OH2 TIP3 15244 36.818 -1.694 -45.931 1.00 0.00 TIP3 O +ATOM 69997 H1 TIP3 15244 37.444 -1.056 -46.310 1.00 0.00 TIP3 H +ATOM 69998 H2 TIP3 15244 36.369 -1.158 -45.240 1.00 0.00 TIP3 H +ATOM 69999 OH2 TIP3 15245 36.875 14.192 -44.865 1.00 0.00 TIP3 O +ATOM 70000 H1 TIP3 15245 36.121 14.204 -45.469 1.00 0.00 TIP3 H +ATOM 70001 H2 TIP3 15245 36.830 15.127 -44.588 1.00 0.00 TIP3 H +ATOM 70002 OH2 TIP3 15246 38.796 0.231 -47.271 1.00 0.00 TIP3 O +ATOM 70003 H1 TIP3 15246 39.306 -0.407 -47.780 1.00 0.00 TIP3 H +ATOM 70004 H2 TIP3 15246 39.454 0.566 -46.646 1.00 0.00 TIP3 H +ATOM 70005 OH2 TIP3 15247 38.125 -0.942 -32.056 1.00 0.00 TIP3 O +ATOM 70006 H1 TIP3 15247 37.671 -1.679 -31.626 1.00 0.00 TIP3 H +ATOM 70007 H2 TIP3 15247 39.043 -1.037 -31.785 1.00 0.00 TIP3 H +ATOM 70008 OH2 TIP3 15248 38.527 15.150 -47.881 1.00 0.00 TIP3 O +ATOM 70009 H1 TIP3 15248 38.314 15.504 -47.003 1.00 0.00 TIP3 H +ATOM 70010 H2 TIP3 15248 39.369 14.710 -47.727 1.00 0.00 TIP3 H +ATOM 70011 OH2 TIP3 15249 -28.172 26.507 -41.751 1.00 0.00 TIP3 O +ATOM 70012 H1 TIP3 15249 -28.225 27.486 -41.714 1.00 0.00 TIP3 H +ATOM 70013 H2 TIP3 15249 -28.933 26.294 -42.310 1.00 0.00 TIP3 H +ATOM 70014 OH2 TIP3 15250 -29.332 25.708 -38.214 1.00 0.00 TIP3 O +ATOM 70015 H1 TIP3 15250 -29.345 25.079 -37.471 1.00 0.00 TIP3 H +ATOM 70016 H2 TIP3 15250 -29.751 25.214 -38.938 1.00 0.00 TIP3 H +ATOM 70017 OH2 TIP3 15251 -36.869 25.369 -36.747 1.00 0.00 TIP3 O +ATOM 70018 H1 TIP3 15251 -36.892 24.781 -35.972 1.00 0.00 TIP3 H +ATOM 70019 H2 TIP3 15251 -36.248 26.040 -36.419 1.00 0.00 TIP3 H +ATOM 70020 OH2 TIP3 15252 -25.701 28.710 -39.897 1.00 0.00 TIP3 O +ATOM 70021 H1 TIP3 15252 -26.033 27.977 -39.376 1.00 0.00 TIP3 H +ATOM 70022 H2 TIP3 15252 -25.649 29.407 -39.219 1.00 0.00 TIP3 H +ATOM 70023 OH2 TIP3 15253 -35.872 29.947 -37.977 1.00 0.00 TIP3 O +ATOM 70024 H1 TIP3 15253 -36.407 29.251 -38.436 1.00 0.00 TIP3 H +ATOM 70025 H2 TIP3 15253 -34.975 29.628 -38.139 1.00 0.00 TIP3 H +ATOM 70026 OH2 TIP3 15254 -39.286 23.379 -42.864 1.00 0.00 TIP3 O +ATOM 70027 H1 TIP3 15254 -39.646 24.263 -42.667 1.00 0.00 TIP3 H +ATOM 70028 H2 TIP3 15254 -40.072 22.842 -43.009 1.00 0.00 TIP3 H +ATOM 70029 OH2 TIP3 15255 -38.765 25.617 -40.482 1.00 0.00 TIP3 O +ATOM 70030 H1 TIP3 15255 -38.392 24.808 -40.081 1.00 0.00 TIP3 H +ATOM 70031 H2 TIP3 15255 -38.095 25.888 -41.122 1.00 0.00 TIP3 H +ATOM 70032 OH2 TIP3 15256 -28.597 33.845 -39.680 1.00 0.00 TIP3 O +ATOM 70033 H1 TIP3 15256 -27.904 33.204 -39.964 1.00 0.00 TIP3 H +ATOM 70034 H2 TIP3 15256 -28.798 33.500 -38.803 1.00 0.00 TIP3 H +ATOM 70035 OH2 TIP3 15257 -30.934 28.216 -37.733 1.00 0.00 TIP3 O +ATOM 70036 H1 TIP3 15257 -30.646 27.565 -38.387 1.00 0.00 TIP3 H +ATOM 70037 H2 TIP3 15257 -30.134 28.305 -37.185 1.00 0.00 TIP3 H +ATOM 70038 OH2 TIP3 15258 -22.406 19.824 -37.048 1.00 0.00 TIP3 O +ATOM 70039 H1 TIP3 15258 -22.214 20.376 -36.257 1.00 0.00 TIP3 H +ATOM 70040 H2 TIP3 15258 -21.782 20.223 -37.672 1.00 0.00 TIP3 H +ATOM 70041 OH2 TIP3 15259 -27.784 22.641 -37.372 1.00 0.00 TIP3 O +ATOM 70042 H1 TIP3 15259 -27.592 21.686 -37.349 1.00 0.00 TIP3 H +ATOM 70043 H2 TIP3 15259 -27.873 22.774 -38.334 1.00 0.00 TIP3 H +ATOM 70044 OH2 TIP3 15260 -34.649 20.689 -40.224 1.00 0.00 TIP3 O +ATOM 70045 H1 TIP3 15260 -34.636 21.564 -40.672 1.00 0.00 TIP3 H +ATOM 70046 H2 TIP3 15260 -35.149 20.165 -40.897 1.00 0.00 TIP3 H +ATOM 70047 OH2 TIP3 15261 -26.920 20.745 -41.862 1.00 0.00 TIP3 O +ATOM 70048 H1 TIP3 15261 -26.328 20.472 -41.120 1.00 0.00 TIP3 H +ATOM 70049 H2 TIP3 15261 -26.384 21.434 -42.259 1.00 0.00 TIP3 H +ATOM 70050 OH2 TIP3 15262 -37.929 23.171 -39.517 1.00 0.00 TIP3 O +ATOM 70051 H1 TIP3 15262 -37.387 22.531 -39.029 1.00 0.00 TIP3 H +ATOM 70052 H2 TIP3 15262 -37.904 22.769 -40.398 1.00 0.00 TIP3 H +ATOM 70053 OH2 TIP3 15263 -32.946 24.715 -40.098 1.00 0.00 TIP3 O +ATOM 70054 H1 TIP3 15263 -32.243 24.150 -39.744 1.00 0.00 TIP3 H +ATOM 70055 H2 TIP3 15263 -33.411 24.074 -40.668 1.00 0.00 TIP3 H +ATOM 70056 OH2 TIP3 15264 -21.964 21.193 -34.720 1.00 0.00 TIP3 O +ATOM 70057 H1 TIP3 15264 -22.509 21.999 -34.872 1.00 0.00 TIP3 H +ATOM 70058 H2 TIP3 15264 -21.894 21.206 -33.748 1.00 0.00 TIP3 H +ATOM 70059 OH2 TIP3 15265 -35.761 19.628 -36.202 1.00 0.00 TIP3 O +ATOM 70060 H1 TIP3 15265 -36.067 20.202 -36.933 1.00 0.00 TIP3 H +ATOM 70061 H2 TIP3 15265 -36.416 19.846 -35.504 1.00 0.00 TIP3 H +ATOM 70062 OH2 TIP3 15266 -28.503 29.077 -42.626 1.00 0.00 TIP3 O +ATOM 70063 H1 TIP3 15266 -28.769 28.841 -43.524 1.00 0.00 TIP3 H +ATOM 70064 H2 TIP3 15266 -28.789 30.015 -42.557 1.00 0.00 TIP3 H +ATOM 70065 OH2 TIP3 15267 -33.315 27.342 -36.285 1.00 0.00 TIP3 O +ATOM 70066 H1 TIP3 15267 -33.928 27.812 -35.671 1.00 0.00 TIP3 H +ATOM 70067 H2 TIP3 15267 -32.543 27.915 -36.212 1.00 0.00 TIP3 H +ATOM 70068 OH2 TIP3 15268 -25.106 20.163 -39.843 1.00 0.00 TIP3 O +ATOM 70069 H1 TIP3 15268 -25.349 19.383 -39.331 1.00 0.00 TIP3 H +ATOM 70070 H2 TIP3 15268 -24.453 20.574 -39.252 1.00 0.00 TIP3 H +ATOM 70071 OH2 TIP3 15269 -36.169 21.469 -38.108 1.00 0.00 TIP3 O +ATOM 70072 H1 TIP3 15269 -35.566 22.173 -37.790 1.00 0.00 TIP3 H +ATOM 70073 H2 TIP3 15269 -35.680 21.081 -38.871 1.00 0.00 TIP3 H +ATOM 70074 OH2 TIP3 15270 -34.777 29.313 -35.139 1.00 0.00 TIP3 O +ATOM 70075 H1 TIP3 15270 -34.896 30.210 -35.484 1.00 0.00 TIP3 H +ATOM 70076 H2 TIP3 15270 -35.646 29.153 -34.713 1.00 0.00 TIP3 H +ATOM 70077 OH2 TIP3 15271 -38.742 28.824 -44.452 1.00 0.00 TIP3 O +ATOM 70078 H1 TIP3 15271 -39.001 29.337 -45.210 1.00 0.00 TIP3 H +ATOM 70079 H2 TIP3 15271 -38.618 29.532 -43.771 1.00 0.00 TIP3 H +ATOM 70080 OH2 TIP3 15272 -25.155 30.553 -37.536 1.00 0.00 TIP3 O +ATOM 70081 H1 TIP3 15272 -26.127 30.664 -37.433 1.00 0.00 TIP3 H +ATOM 70082 H2 TIP3 15272 -24.903 31.474 -37.746 1.00 0.00 TIP3 H +ATOM 70083 OH2 TIP3 15273 -24.819 18.824 -36.174 1.00 0.00 TIP3 O +ATOM 70084 H1 TIP3 15273 -25.536 19.467 -36.290 1.00 0.00 TIP3 H +ATOM 70085 H2 TIP3 15273 -24.104 19.214 -36.716 1.00 0.00 TIP3 H +ATOM 70086 OH2 TIP3 15274 -31.943 16.880 -38.769 1.00 0.00 TIP3 O +ATOM 70087 H1 TIP3 15274 -32.082 15.929 -38.611 1.00 0.00 TIP3 H +ATOM 70088 H2 TIP3 15274 -32.743 17.245 -38.311 1.00 0.00 TIP3 H +ATOM 70089 OH2 TIP3 15275 -26.865 32.344 -40.953 1.00 0.00 TIP3 O +ATOM 70090 H1 TIP3 15275 -26.479 31.629 -41.493 1.00 0.00 TIP3 H +ATOM 70091 H2 TIP3 15275 -26.404 33.134 -41.308 1.00 0.00 TIP3 H +ATOM 70092 OH2 TIP3 15276 -25.568 30.253 -42.446 1.00 0.00 TIP3 O +ATOM 70093 H1 TIP3 15276 -25.961 29.598 -43.049 1.00 0.00 TIP3 H +ATOM 70094 H2 TIP3 15276 -25.640 29.760 -41.605 1.00 0.00 TIP3 H +ATOM 70095 OH2 TIP3 15277 -24.039 28.889 -33.961 1.00 0.00 TIP3 O +ATOM 70096 H1 TIP3 15277 -23.907 28.197 -34.647 1.00 0.00 TIP3 H +ATOM 70097 H2 TIP3 15277 -23.807 29.701 -34.451 1.00 0.00 TIP3 H +ATOM 70098 OH2 TIP3 15278 -29.555 25.760 -44.213 1.00 0.00 TIP3 O +ATOM 70099 H1 TIP3 15278 -30.232 26.367 -44.566 1.00 0.00 TIP3 H +ATOM 70100 H2 TIP3 15278 -28.840 25.855 -44.867 1.00 0.00 TIP3 H +ATOM 70101 OH2 TIP3 15279 -29.372 24.341 -47.264 1.00 0.00 TIP3 O +ATOM 70102 H1 TIP3 15279 -28.767 24.386 -46.506 1.00 0.00 TIP3 H +ATOM 70103 H2 TIP3 15279 -29.131 23.502 -47.664 1.00 0.00 TIP3 H +ATOM 70104 OH2 TIP3 15280 -22.142 25.191 -35.961 1.00 0.00 TIP3 O +ATOM 70105 H1 TIP3 15280 -22.794 25.916 -35.899 1.00 0.00 TIP3 H +ATOM 70106 H2 TIP3 15280 -21.608 25.471 -36.720 1.00 0.00 TIP3 H +ATOM 70107 OH2 TIP3 15281 -26.099 25.832 -43.283 1.00 0.00 TIP3 O +ATOM 70108 H1 TIP3 15281 -26.805 26.174 -42.682 1.00 0.00 TIP3 H +ATOM 70109 H2 TIP3 15281 -25.552 25.310 -42.670 1.00 0.00 TIP3 H +ATOM 70110 OH2 TIP3 15282 -26.154 24.123 -34.170 1.00 0.00 TIP3 O +ATOM 70111 H1 TIP3 15282 -26.145 24.932 -33.628 1.00 0.00 TIP3 H +ATOM 70112 H2 TIP3 15282 -26.793 24.411 -34.850 1.00 0.00 TIP3 H +ATOM 70113 OH2 TIP3 15283 -34.444 26.595 -41.354 1.00 0.00 TIP3 O +ATOM 70114 H1 TIP3 15283 -34.852 26.212 -42.170 1.00 0.00 TIP3 H +ATOM 70115 H2 TIP3 15283 -33.839 25.893 -41.027 1.00 0.00 TIP3 H +ATOM 70116 OH2 TIP3 15284 -33.085 29.987 -38.683 1.00 0.00 TIP3 O +ATOM 70117 H1 TIP3 15284 -33.164 29.491 -39.500 1.00 0.00 TIP3 H +ATOM 70118 H2 TIP3 15284 -32.338 29.583 -38.209 1.00 0.00 TIP3 H +ATOM 70119 OH2 TIP3 15285 -34.182 25.313 -37.687 1.00 0.00 TIP3 O +ATOM 70120 H1 TIP3 15285 -33.636 25.436 -38.487 1.00 0.00 TIP3 H +ATOM 70121 H2 TIP3 15285 -33.792 26.016 -37.098 1.00 0.00 TIP3 H +ATOM 70122 OH2 TIP3 15286 -27.735 30.943 -36.979 1.00 0.00 TIP3 O +ATOM 70123 H1 TIP3 15286 -28.036 31.609 -36.343 1.00 0.00 TIP3 H +ATOM 70124 H2 TIP3 15286 -27.972 30.093 -36.546 1.00 0.00 TIP3 H +ATOM 70125 OH2 TIP3 15287 -33.108 29.929 -33.010 1.00 0.00 TIP3 O +ATOM 70126 H1 TIP3 15287 -33.692 30.512 -32.500 1.00 0.00 TIP3 H +ATOM 70127 H2 TIP3 15287 -33.750 29.519 -33.653 1.00 0.00 TIP3 H +ATOM 70128 OH2 TIP3 15288 -27.167 25.218 -45.681 1.00 0.00 TIP3 O +ATOM 70129 H1 TIP3 15288 -26.688 25.447 -44.843 1.00 0.00 TIP3 H +ATOM 70130 H2 TIP3 15288 -26.701 25.750 -46.366 1.00 0.00 TIP3 H +ATOM 70131 OH2 TIP3 15289 -36.418 25.829 -33.927 1.00 0.00 TIP3 O +ATOM 70132 H1 TIP3 15289 -36.093 26.516 -33.309 1.00 0.00 TIP3 H +ATOM 70133 H2 TIP3 15289 -37.365 26.016 -33.998 1.00 0.00 TIP3 H +ATOM 70134 OH2 TIP3 15290 -29.486 31.883 -42.119 1.00 0.00 TIP3 O +ATOM 70135 H1 TIP3 15290 -29.102 32.214 -41.300 1.00 0.00 TIP3 H +ATOM 70136 H2 TIP3 15290 -30.045 32.627 -42.387 1.00 0.00 TIP3 H +ATOM 70137 OH2 TIP3 15291 -34.960 31.866 -32.228 1.00 0.00 TIP3 O +ATOM 70138 H1 TIP3 15291 -34.990 31.750 -33.198 1.00 0.00 TIP3 H +ATOM 70139 H2 TIP3 15291 -35.876 31.651 -31.967 1.00 0.00 TIP3 H +ATOM 70140 OH2 TIP3 15292 -23.461 16.900 -45.664 1.00 0.00 TIP3 O +ATOM 70141 H1 TIP3 15292 -24.426 16.900 -45.473 1.00 0.00 TIP3 H +ATOM 70142 H2 TIP3 15292 -23.333 17.719 -46.163 1.00 0.00 TIP3 H +ATOM 70143 OH2 TIP3 15293 -35.503 25.622 -43.708 1.00 0.00 TIP3 O +ATOM 70144 H1 TIP3 15293 -35.810 26.397 -44.220 1.00 0.00 TIP3 H +ATOM 70145 H2 TIP3 15293 -36.140 24.947 -43.957 1.00 0.00 TIP3 H +ATOM 70146 OH2 TIP3 15294 -22.362 31.252 -47.261 1.00 0.00 TIP3 O +ATOM 70147 H1 TIP3 15294 -22.141 32.195 -47.196 1.00 0.00 TIP3 H +ATOM 70148 H2 TIP3 15294 -21.463 30.877 -47.330 1.00 0.00 TIP3 H +ATOM 70149 OH2 TIP3 15295 -39.271 28.095 -34.819 1.00 0.00 TIP3 O +ATOM 70150 H1 TIP3 15295 -39.804 28.151 -35.638 1.00 0.00 TIP3 H +ATOM 70151 H2 TIP3 15295 -39.384 27.155 -34.625 1.00 0.00 TIP3 H +ATOM 70152 OH2 TIP3 15296 -39.565 31.530 -37.612 1.00 0.00 TIP3 O +ATOM 70153 H1 TIP3 15296 -38.785 30.949 -37.786 1.00 0.00 TIP3 H +ATOM 70154 H2 TIP3 15296 -39.365 32.009 -36.797 1.00 0.00 TIP3 H +ATOM 70155 OH2 TIP3 15297 -21.412 31.504 -32.383 1.00 0.00 TIP3 O +ATOM 70156 H1 TIP3 15297 -21.545 30.547 -32.398 1.00 0.00 TIP3 H +ATOM 70157 H2 TIP3 15297 -22.281 31.765 -32.007 1.00 0.00 TIP3 H +ATOM 70158 OH2 TIP3 15298 -30.427 31.033 -33.463 1.00 0.00 TIP3 O +ATOM 70159 H1 TIP3 15298 -30.414 31.890 -32.980 1.00 0.00 TIP3 H +ATOM 70160 H2 TIP3 15298 -31.343 30.710 -33.311 1.00 0.00 TIP3 H +ATOM 70161 OH2 TIP3 15299 -29.580 34.751 -43.631 1.00 0.00 TIP3 O +ATOM 70162 H1 TIP3 15299 -30.116 34.658 -44.445 1.00 0.00 TIP3 H +ATOM 70163 H2 TIP3 15299 -30.001 35.612 -43.405 1.00 0.00 TIP3 H +ATOM 70164 OH2 TIP3 15300 -36.399 33.659 -41.910 1.00 0.00 TIP3 O +ATOM 70165 H1 TIP3 15300 -36.215 33.268 -41.022 1.00 0.00 TIP3 H +ATOM 70166 H2 TIP3 15300 -37.264 33.262 -42.063 1.00 0.00 TIP3 H +ATOM 70167 OH2 TIP3 15301 -26.846 34.036 -46.749 1.00 0.00 TIP3 O +ATOM 70168 H1 TIP3 15301 -26.452 33.237 -47.158 1.00 0.00 TIP3 H +ATOM 70169 H2 TIP3 15301 -26.929 33.782 -45.802 1.00 0.00 TIP3 H +ATOM 70170 OH2 TIP3 15302 -27.166 33.878 -44.009 1.00 0.00 TIP3 O +ATOM 70171 H1 TIP3 15302 -28.120 34.119 -43.850 1.00 0.00 TIP3 H +ATOM 70172 H2 TIP3 15302 -27.112 33.153 -43.376 1.00 0.00 TIP3 H +ATOM 70173 OH2 TIP3 15303 -24.278 22.977 -31.948 1.00 0.00 TIP3 O +ATOM 70174 H1 TIP3 15303 -24.780 23.396 -32.657 1.00 0.00 TIP3 H +ATOM 70175 H2 TIP3 15303 -24.293 22.038 -32.174 1.00 0.00 TIP3 H +ATOM 70176 OH2 TIP3 15304 -37.134 29.501 -33.815 1.00 0.00 TIP3 O +ATOM 70177 H1 TIP3 15304 -36.941 28.999 -32.996 1.00 0.00 TIP3 H +ATOM 70178 H2 TIP3 15304 -37.953 29.042 -34.126 1.00 0.00 TIP3 H +ATOM 70179 OH2 TIP3 15305 -34.369 17.960 -38.034 1.00 0.00 TIP3 O +ATOM 70180 H1 TIP3 15305 -35.304 17.734 -38.320 1.00 0.00 TIP3 H +ATOM 70181 H2 TIP3 15305 -34.607 18.641 -37.377 1.00 0.00 TIP3 H +ATOM 70182 OH2 TIP3 15306 -29.809 17.487 -34.595 1.00 0.00 TIP3 O +ATOM 70183 H1 TIP3 15306 -29.445 17.117 -33.772 1.00 0.00 TIP3 H +ATOM 70184 H2 TIP3 15306 -30.788 17.474 -34.418 1.00 0.00 TIP3 H +ATOM 70185 OH2 TIP3 15307 -26.597 21.375 -33.766 1.00 0.00 TIP3 O +ATOM 70186 H1 TIP3 15307 -27.114 21.146 -32.952 1.00 0.00 TIP3 H +ATOM 70187 H2 TIP3 15307 -26.688 22.338 -33.879 1.00 0.00 TIP3 H +ATOM 70188 OH2 TIP3 15308 -25.736 26.203 -47.736 1.00 0.00 TIP3 O +ATOM 70189 H1 TIP3 15308 -25.769 26.068 -48.702 1.00 0.00 TIP3 H +ATOM 70190 H2 TIP3 15308 -24.893 26.686 -47.700 1.00 0.00 TIP3 H +ATOM 70191 OH2 TIP3 15309 -30.141 20.106 -47.237 1.00 0.00 TIP3 O +ATOM 70192 H1 TIP3 15309 -30.520 20.003 -46.352 1.00 0.00 TIP3 H +ATOM 70193 H2 TIP3 15309 -30.422 19.229 -47.590 1.00 0.00 TIP3 H +ATOM 70194 OH2 TIP3 15310 -34.314 22.832 -36.634 1.00 0.00 TIP3 O +ATOM 70195 H1 TIP3 15310 -35.036 22.868 -35.977 1.00 0.00 TIP3 H +ATOM 70196 H2 TIP3 15310 -34.390 23.742 -37.020 1.00 0.00 TIP3 H +ATOM 70197 OH2 TIP3 15311 -34.325 22.884 -41.812 1.00 0.00 TIP3 O +ATOM 70198 H1 TIP3 15311 -35.294 22.782 -41.943 1.00 0.00 TIP3 H +ATOM 70199 H2 TIP3 15311 -34.002 22.650 -42.714 1.00 0.00 TIP3 H +ATOM 70200 OH2 TIP3 15312 -28.887 23.474 -43.017 1.00 0.00 TIP3 O +ATOM 70201 H1 TIP3 15312 -29.275 24.299 -43.391 1.00 0.00 TIP3 H +ATOM 70202 H2 TIP3 15312 -28.228 23.274 -43.699 1.00 0.00 TIP3 H +ATOM 70203 OH2 TIP3 15313 -29.664 23.696 -31.676 1.00 0.00 TIP3 O +ATOM 70204 H1 TIP3 15313 -30.309 23.010 -31.344 1.00 0.00 TIP3 H +ATOM 70205 H2 TIP3 15313 -28.907 23.529 -31.088 1.00 0.00 TIP3 H +ATOM 70206 OH2 TIP3 15314 -27.839 22.957 -40.170 1.00 0.00 TIP3 O +ATOM 70207 H1 TIP3 15314 -28.114 23.541 -40.901 1.00 0.00 TIP3 H +ATOM 70208 H2 TIP3 15314 -27.737 22.122 -40.651 1.00 0.00 TIP3 H +ATOM 70209 OH2 TIP3 15315 -36.708 22.980 -35.072 1.00 0.00 TIP3 O +ATOM 70210 H1 TIP3 15315 -36.633 23.518 -34.259 1.00 0.00 TIP3 H +ATOM 70211 H2 TIP3 15315 -37.223 22.213 -34.779 1.00 0.00 TIP3 H +ATOM 70212 OH2 TIP3 15316 -33.397 20.473 -48.172 1.00 0.00 TIP3 O +ATOM 70213 H1 TIP3 15316 -33.830 20.072 -47.392 1.00 0.00 TIP3 H +ATOM 70214 H2 TIP3 15316 -34.120 20.932 -48.617 1.00 0.00 TIP3 H +ATOM 70215 OH2 TIP3 15317 -39.651 20.784 -40.696 1.00 0.00 TIP3 O +ATOM 70216 H1 TIP3 15317 -39.236 20.137 -40.080 1.00 0.00 TIP3 H +ATOM 70217 H2 TIP3 15317 -39.992 20.148 -41.363 1.00 0.00 TIP3 H +ATOM 70218 OH2 TIP3 15318 -38.777 21.077 -45.584 1.00 0.00 TIP3 O +ATOM 70219 H1 TIP3 15318 -38.268 21.598 -46.246 1.00 0.00 TIP3 H +ATOM 70220 H2 TIP3 15318 -39.511 21.644 -45.369 1.00 0.00 TIP3 H +ATOM 70221 OH2 TIP3 15319 -28.649 24.538 -35.689 1.00 0.00 TIP3 O +ATOM 70222 H1 TIP3 15319 -28.255 23.826 -36.239 1.00 0.00 TIP3 H +ATOM 70223 H2 TIP3 15319 -29.161 24.029 -35.025 1.00 0.00 TIP3 H +ATOM 70224 OH2 TIP3 15320 -31.951 20.957 -40.787 1.00 0.00 TIP3 O +ATOM 70225 H1 TIP3 15320 -32.900 20.829 -40.526 1.00 0.00 TIP3 H +ATOM 70226 H2 TIP3 15320 -31.484 20.837 -39.947 1.00 0.00 TIP3 H +ATOM 70227 OH2 TIP3 15321 -36.954 22.031 -41.962 1.00 0.00 TIP3 O +ATOM 70228 H1 TIP3 15321 -37.847 22.266 -42.304 1.00 0.00 TIP3 H +ATOM 70229 H2 TIP3 15321 -36.807 21.159 -42.367 1.00 0.00 TIP3 H +ATOM 70230 OH2 TIP3 15322 -33.378 22.172 -44.207 1.00 0.00 TIP3 O +ATOM 70231 H1 TIP3 15322 -32.413 22.235 -44.192 1.00 0.00 TIP3 H +ATOM 70232 H2 TIP3 15322 -33.646 22.769 -44.934 1.00 0.00 TIP3 H +ATOM 70233 OH2 TIP3 15323 -27.404 19.784 -37.605 1.00 0.00 TIP3 O +ATOM 70234 H1 TIP3 15323 -28.059 19.783 -36.868 1.00 0.00 TIP3 H +ATOM 70235 H2 TIP3 15323 -27.905 19.420 -38.354 1.00 0.00 TIP3 H +ATOM 70236 OH2 TIP3 15324 -34.680 23.276 -46.736 1.00 0.00 TIP3 O +ATOM 70237 H1 TIP3 15324 -35.168 22.893 -47.483 1.00 0.00 TIP3 H +ATOM 70238 H2 TIP3 15324 -33.854 23.516 -47.189 1.00 0.00 TIP3 H +ATOM 70239 OH2 TIP3 15325 -24.228 35.365 -31.240 1.00 0.00 TIP3 O +ATOM 70240 H1 TIP3 15325 -24.002 35.754 -32.100 1.00 0.00 TIP3 H +ATOM 70241 H2 TIP3 15325 -23.514 35.756 -30.710 1.00 0.00 TIP3 H +ATOM 70242 OH2 TIP3 15326 -36.613 27.916 -31.665 1.00 0.00 TIP3 O +ATOM 70243 H1 TIP3 15326 -35.802 28.060 -31.142 1.00 0.00 TIP3 H +ATOM 70244 H2 TIP3 15326 -37.309 27.920 -30.991 1.00 0.00 TIP3 H +ATOM 70245 OH2 TIP3 15327 -30.611 23.234 -38.948 1.00 0.00 TIP3 O +ATOM 70246 H1 TIP3 15327 -29.926 22.763 -39.437 1.00 0.00 TIP3 H +ATOM 70247 H2 TIP3 15327 -30.688 22.748 -38.116 1.00 0.00 TIP3 H +ATOM 70248 OH2 TIP3 15328 -35.471 19.417 -42.427 1.00 0.00 TIP3 O +ATOM 70249 H1 TIP3 15328 -35.944 18.550 -42.410 1.00 0.00 TIP3 H +ATOM 70250 H2 TIP3 15328 -34.805 19.260 -43.107 1.00 0.00 TIP3 H +ATOM 70251 OH2 TIP3 15329 -31.904 21.607 -36.539 1.00 0.00 TIP3 O +ATOM 70252 H1 TIP3 15329 -32.729 22.122 -36.392 1.00 0.00 TIP3 H +ATOM 70253 H2 TIP3 15329 -31.346 21.929 -35.802 1.00 0.00 TIP3 H +ATOM 70254 OH2 TIP3 15330 -31.332 27.796 -44.802 1.00 0.00 TIP3 O +ATOM 70255 H1 TIP3 15330 -32.142 27.353 -45.147 1.00 0.00 TIP3 H +ATOM 70256 H2 TIP3 15330 -31.590 27.976 -43.873 1.00 0.00 TIP3 H +ATOM 70257 OH2 TIP3 15331 -24.103 27.054 -36.009 1.00 0.00 TIP3 O +ATOM 70258 H1 TIP3 15331 -23.576 27.552 -36.671 1.00 0.00 TIP3 H +ATOM 70259 H2 TIP3 15331 -24.974 27.035 -36.451 1.00 0.00 TIP3 H +ATOM 70260 OH2 TIP3 15332 -27.587 20.793 -46.523 1.00 0.00 TIP3 O +ATOM 70261 H1 TIP3 15332 -28.525 20.693 -46.795 1.00 0.00 TIP3 H +ATOM 70262 H2 TIP3 15332 -27.484 21.735 -46.344 1.00 0.00 TIP3 H +ATOM 70263 OH2 TIP3 15333 -29.767 28.113 -33.530 1.00 0.00 TIP3 O +ATOM 70264 H1 TIP3 15333 -30.224 27.623 -32.836 1.00 0.00 TIP3 H +ATOM 70265 H2 TIP3 15333 -30.173 28.985 -33.435 1.00 0.00 TIP3 H +ATOM 70266 OH2 TIP3 15334 -26.958 22.733 -44.933 1.00 0.00 TIP3 O +ATOM 70267 H1 TIP3 15334 -26.246 22.766 -44.262 1.00 0.00 TIP3 H +ATOM 70268 H2 TIP3 15334 -26.850 23.555 -45.460 1.00 0.00 TIP3 H +ATOM 70269 OH2 TIP3 15335 -36.070 27.162 -38.956 1.00 0.00 TIP3 O +ATOM 70270 H1 TIP3 15335 -35.532 27.085 -39.757 1.00 0.00 TIP3 H +ATOM 70271 H2 TIP3 15335 -36.026 26.301 -38.519 1.00 0.00 TIP3 H +ATOM 70272 OH2 TIP3 15336 -29.248 29.266 -45.771 1.00 0.00 TIP3 O +ATOM 70273 H1 TIP3 15336 -29.595 30.125 -45.445 1.00 0.00 TIP3 H +ATOM 70274 H2 TIP3 15336 -29.977 28.655 -45.536 1.00 0.00 TIP3 H +ATOM 70275 OH2 TIP3 15337 -38.956 25.376 -33.938 1.00 0.00 TIP3 O +ATOM 70276 H1 TIP3 15337 -38.906 25.184 -32.983 1.00 0.00 TIP3 H +ATOM 70277 H2 TIP3 15337 -39.853 25.051 -34.124 1.00 0.00 TIP3 H +ATOM 70278 OH2 TIP3 15338 -32.158 25.046 -31.494 1.00 0.00 TIP3 O +ATOM 70279 H1 TIP3 15338 -32.572 24.944 -32.373 1.00 0.00 TIP3 H +ATOM 70280 H2 TIP3 15338 -31.245 24.773 -31.659 1.00 0.00 TIP3 H +ATOM 70281 OH2 TIP3 15339 -27.488 30.501 -33.582 1.00 0.00 TIP3 O +ATOM 70282 H1 TIP3 15339 -28.412 30.669 -33.842 1.00 0.00 TIP3 H +ATOM 70283 H2 TIP3 15339 -27.556 30.833 -32.665 1.00 0.00 TIP3 H +ATOM 70284 OH2 TIP3 15340 -21.899 22.659 -45.241 1.00 0.00 TIP3 O +ATOM 70285 H1 TIP3 15340 -22.417 22.439 -46.039 1.00 0.00 TIP3 H +ATOM 70286 H2 TIP3 15340 -21.784 23.624 -45.424 1.00 0.00 TIP3 H +ATOM 70287 OH2 TIP3 15341 -21.861 28.538 -32.441 1.00 0.00 TIP3 O +ATOM 70288 H1 TIP3 15341 -22.759 28.747 -32.795 1.00 0.00 TIP3 H +ATOM 70289 H2 TIP3 15341 -21.331 28.492 -33.264 1.00 0.00 TIP3 H +ATOM 70290 OH2 TIP3 15342 -23.419 31.419 -44.744 1.00 0.00 TIP3 O +ATOM 70291 H1 TIP3 15342 -23.988 30.664 -44.535 1.00 0.00 TIP3 H +ATOM 70292 H2 TIP3 15342 -23.249 31.296 -45.706 1.00 0.00 TIP3 H +ATOM 70293 OH2 TIP3 15343 -26.353 26.330 -37.731 1.00 0.00 TIP3 O +ATOM 70294 H1 TIP3 15343 -27.294 26.130 -37.856 1.00 0.00 TIP3 H +ATOM 70295 H2 TIP3 15343 -25.923 25.589 -38.199 1.00 0.00 TIP3 H +ATOM 70296 OH2 TIP3 15344 -33.729 30.683 -41.752 1.00 0.00 TIP3 O +ATOM 70297 H1 TIP3 15344 -33.354 31.572 -41.854 1.00 0.00 TIP3 H +ATOM 70298 H2 TIP3 15344 -34.674 30.876 -41.878 1.00 0.00 TIP3 H +ATOM 70299 OH2 TIP3 15345 -38.131 25.511 -47.053 1.00 0.00 TIP3 O +ATOM 70300 H1 TIP3 15345 -37.480 26.150 -46.688 1.00 0.00 TIP3 H +ATOM 70301 H2 TIP3 15345 -38.950 25.899 -46.750 1.00 0.00 TIP3 H +ATOM 70302 OH2 TIP3 15346 -32.444 28.350 -42.151 1.00 0.00 TIP3 O +ATOM 70303 H1 TIP3 15346 -32.781 29.269 -42.037 1.00 0.00 TIP3 H +ATOM 70304 H2 TIP3 15346 -33.109 27.832 -41.655 1.00 0.00 TIP3 H +ATOM 70305 OH2 TIP3 15347 -31.971 32.523 -35.637 1.00 0.00 TIP3 O +ATOM 70306 H1 TIP3 15347 -31.534 33.322 -35.980 1.00 0.00 TIP3 H +ATOM 70307 H2 TIP3 15347 -31.325 32.170 -35.009 1.00 0.00 TIP3 H +ATOM 70308 OH2 TIP3 15348 -33.781 33.285 -42.740 1.00 0.00 TIP3 O +ATOM 70309 H1 TIP3 15348 -34.697 33.445 -42.441 1.00 0.00 TIP3 H +ATOM 70310 H2 TIP3 15348 -33.361 34.014 -42.226 1.00 0.00 TIP3 H +ATOM 70311 OH2 TIP3 15349 -28.539 28.455 -36.087 1.00 0.00 TIP3 O +ATOM 70312 H1 TIP3 15349 -28.794 28.286 -35.151 1.00 0.00 TIP3 H +ATOM 70313 H2 TIP3 15349 -27.849 27.791 -36.254 1.00 0.00 TIP3 H +ATOM 70314 OH2 TIP3 15350 -26.051 29.606 -47.011 1.00 0.00 TIP3 O +ATOM 70315 H1 TIP3 15350 -25.768 29.130 -46.205 1.00 0.00 TIP3 H +ATOM 70316 H2 TIP3 15350 -26.998 29.388 -46.971 1.00 0.00 TIP3 H +ATOM 70317 OH2 TIP3 15351 -25.612 33.071 -33.616 1.00 0.00 TIP3 O +ATOM 70318 H1 TIP3 15351 -26.332 32.582 -34.053 1.00 0.00 TIP3 H +ATOM 70319 H2 TIP3 15351 -25.491 33.798 -34.268 1.00 0.00 TIP3 H +ATOM 70320 OH2 TIP3 15352 -21.652 33.909 -46.694 1.00 0.00 TIP3 O +ATOM 70321 H1 TIP3 15352 -21.007 34.566 -47.016 1.00 0.00 TIP3 H +ATOM 70322 H2 TIP3 15352 -22.382 34.534 -46.490 1.00 0.00 TIP3 H +ATOM 70323 OH2 TIP3 15353 -37.556 20.373 -34.220 1.00 0.00 TIP3 O +ATOM 70324 H1 TIP3 15353 -38.462 20.729 -34.231 1.00 0.00 TIP3 H +ATOM 70325 H2 TIP3 15353 -37.687 19.455 -33.939 1.00 0.00 TIP3 H +ATOM 70326 OH2 TIP3 15354 -25.347 28.211 -44.767 1.00 0.00 TIP3 O +ATOM 70327 H1 TIP3 15354 -25.586 27.421 -44.239 1.00 0.00 TIP3 H +ATOM 70328 H2 TIP3 15354 -24.386 28.220 -44.622 1.00 0.00 TIP3 H +ATOM 70329 OH2 TIP3 15355 -37.865 32.140 -35.764 1.00 0.00 TIP3 O +ATOM 70330 H1 TIP3 15355 -37.574 31.215 -35.817 1.00 0.00 TIP3 H +ATOM 70331 H2 TIP3 15355 -37.646 32.384 -34.868 1.00 0.00 TIP3 H +ATOM 70332 OH2 TIP3 15356 -31.961 30.654 -48.472 1.00 0.00 TIP3 O +ATOM 70333 H1 TIP3 15356 -31.899 29.910 -49.091 1.00 0.00 TIP3 H +ATOM 70334 H2 TIP3 15356 -32.475 30.239 -47.749 1.00 0.00 TIP3 H +ATOM 70335 OH2 TIP3 15357 -33.257 30.154 -46.034 1.00 0.00 TIP3 O +ATOM 70336 H1 TIP3 15357 -32.902 29.667 -45.282 1.00 0.00 TIP3 H +ATOM 70337 H2 TIP3 15357 -33.150 31.093 -45.739 1.00 0.00 TIP3 H +ATOM 70338 OH2 TIP3 15358 -36.710 27.432 -45.587 1.00 0.00 TIP3 O +ATOM 70339 H1 TIP3 15358 -37.392 27.823 -44.990 1.00 0.00 TIP3 H +ATOM 70340 H2 TIP3 15358 -36.210 28.218 -45.870 1.00 0.00 TIP3 H +ATOM 70341 OH2 TIP3 15359 -28.799 20.080 -35.237 1.00 0.00 TIP3 O +ATOM 70342 H1 TIP3 15359 -28.132 20.203 -34.552 1.00 0.00 TIP3 H +ATOM 70343 H2 TIP3 15359 -29.231 19.248 -34.966 1.00 0.00 TIP3 H +ATOM 70344 OH2 TIP3 15360 -28.024 19.593 -44.106 1.00 0.00 TIP3 O +ATOM 70345 H1 TIP3 15360 -27.918 20.072 -44.957 1.00 0.00 TIP3 H +ATOM 70346 H2 TIP3 15360 -27.513 20.147 -43.492 1.00 0.00 TIP3 H +ATOM 70347 OH2 TIP3 15361 -30.434 31.786 -45.409 1.00 0.00 TIP3 O +ATOM 70348 H1 TIP3 15361 -31.228 32.344 -45.268 1.00 0.00 TIP3 H +ATOM 70349 H2 TIP3 15361 -29.880 32.435 -45.883 1.00 0.00 TIP3 H +ATOM 70350 OH2 TIP3 15362 -30.779 21.373 -43.258 1.00 0.00 TIP3 O +ATOM 70351 H1 TIP3 15362 -30.117 22.093 -43.264 1.00 0.00 TIP3 H +ATOM 70352 H2 TIP3 15362 -31.185 21.446 -42.374 1.00 0.00 TIP3 H +ATOM 70353 OH2 TIP3 15363 -30.176 22.568 -34.197 1.00 0.00 TIP3 O +ATOM 70354 H1 TIP3 15363 -30.288 22.984 -33.319 1.00 0.00 TIP3 H +ATOM 70355 H2 TIP3 15363 -29.666 21.761 -34.035 1.00 0.00 TIP3 H +ATOM 70356 OH2 TIP3 15364 -29.914 18.489 -42.513 1.00 0.00 TIP3 O +ATOM 70357 H1 TIP3 15364 -30.198 19.323 -42.131 1.00 0.00 TIP3 H +ATOM 70358 H2 TIP3 15364 -29.218 18.919 -43.079 1.00 0.00 TIP3 H +ATOM 70359 OH2 TIP3 15365 -33.013 32.856 -45.368 1.00 0.00 TIP3 O +ATOM 70360 H1 TIP3 15365 -32.889 33.681 -45.882 1.00 0.00 TIP3 H +ATOM 70361 H2 TIP3 15365 -33.254 33.254 -44.491 1.00 0.00 TIP3 H +ATOM 70362 OH2 TIP3 15366 -34.388 19.635 -45.794 1.00 0.00 TIP3 O +ATOM 70363 H1 TIP3 15366 -34.409 20.502 -45.349 1.00 0.00 TIP3 H +ATOM 70364 H2 TIP3 15366 -33.491 19.320 -45.530 1.00 0.00 TIP3 H +ATOM 70365 OH2 TIP3 15367 -24.192 20.305 -33.299 1.00 0.00 TIP3 O +ATOM 70366 H1 TIP3 15367 -25.099 20.659 -33.445 1.00 0.00 TIP3 H +ATOM 70367 H2 TIP3 15367 -23.851 20.291 -34.210 1.00 0.00 TIP3 H +ATOM 70368 OH2 TIP3 15368 -25.500 24.127 -39.279 1.00 0.00 TIP3 O +ATOM 70369 H1 TIP3 15368 -26.321 23.673 -39.544 1.00 0.00 TIP3 H +ATOM 70370 H2 TIP3 15368 -25.024 23.444 -38.759 1.00 0.00 TIP3 H +ATOM 70371 OH2 TIP3 15369 -36.115 30.032 -46.725 1.00 0.00 TIP3 O +ATOM 70372 H1 TIP3 15369 -35.456 30.639 -46.363 1.00 0.00 TIP3 H +ATOM 70373 H2 TIP3 15369 -35.556 29.562 -47.374 1.00 0.00 TIP3 H +ATOM 70374 OH2 TIP3 15370 -37.886 22.702 -47.464 1.00 0.00 TIP3 O +ATOM 70375 H1 TIP3 15370 -37.794 23.662 -47.324 1.00 0.00 TIP3 H +ATOM 70376 H2 TIP3 15370 -38.711 22.579 -47.935 1.00 0.00 TIP3 H +ATOM 70377 OH2 TIP3 15371 -24.432 33.326 -37.669 1.00 0.00 TIP3 O +ATOM 70378 H1 TIP3 15371 -24.532 34.047 -38.319 1.00 0.00 TIP3 H +ATOM 70379 H2 TIP3 15371 -23.495 33.434 -37.415 1.00 0.00 TIP3 H +ATOM 70380 OH2 TIP3 15372 -36.757 17.367 -38.885 1.00 0.00 TIP3 O +ATOM 70381 H1 TIP3 15372 -37.217 17.514 -39.736 1.00 0.00 TIP3 H +ATOM 70382 H2 TIP3 15372 -37.435 16.720 -38.556 1.00 0.00 TIP3 H +ATOM 70383 OH2 TIP3 15373 -38.032 31.305 -42.755 1.00 0.00 TIP3 O +ATOM 70384 H1 TIP3 15373 -38.853 31.805 -42.696 1.00 0.00 TIP3 H +ATOM 70385 H2 TIP3 15373 -37.533 31.855 -43.369 1.00 0.00 TIP3 H +ATOM 70386 OH2 TIP3 15374 -38.765 34.034 -31.453 1.00 0.00 TIP3 O +ATOM 70387 H1 TIP3 15374 -38.218 33.892 -30.660 1.00 0.00 TIP3 H +ATOM 70388 H2 TIP3 15374 -39.208 33.185 -31.552 1.00 0.00 TIP3 H +ATOM 70389 OH2 TIP3 15375 -34.113 32.990 -29.787 1.00 0.00 TIP3 O +ATOM 70390 H1 TIP3 15375 -33.377 32.472 -29.442 1.00 0.00 TIP3 H +ATOM 70391 H2 TIP3 15375 -34.168 32.688 -30.716 1.00 0.00 TIP3 H +ATOM 70392 OH2 TIP3 15376 -29.955 32.504 -48.433 1.00 0.00 TIP3 O +ATOM 70393 H1 TIP3 15376 -30.680 31.896 -48.169 1.00 0.00 TIP3 H +ATOM 70394 H2 TIP3 15376 -29.252 31.871 -48.632 1.00 0.00 TIP3 H +ATOM 70395 OH2 TIP3 15377 -27.667 31.392 -30.999 1.00 0.00 TIP3 O +ATOM 70396 H1 TIP3 15377 -27.972 30.499 -30.722 1.00 0.00 TIP3 H +ATOM 70397 H2 TIP3 15377 -26.872 31.504 -30.446 1.00 0.00 TIP3 H +ATOM 70398 OH2 TIP3 15378 -25.440 32.201 -48.208 1.00 0.00 TIP3 O +ATOM 70399 H1 TIP3 15378 -25.119 31.445 -47.686 1.00 0.00 TIP3 H +ATOM 70400 H2 TIP3 15378 -24.674 32.460 -48.739 1.00 0.00 TIP3 H +ATOM 70401 OH2 TIP3 15379 -38.890 27.802 -30.315 1.00 0.00 TIP3 O +ATOM 70402 H1 TIP3 15379 -38.633 26.924 -30.680 1.00 0.00 TIP3 H +ATOM 70403 H2 TIP3 15379 -39.360 28.179 -31.065 1.00 0.00 TIP3 H +ATOM 70404 OH2 TIP3 15380 -34.534 28.178 -48.417 1.00 0.00 TIP3 O +ATOM 70405 H1 TIP3 15380 -34.404 27.449 -47.789 1.00 0.00 TIP3 H +ATOM 70406 H2 TIP3 15380 -33.759 28.056 -48.998 1.00 0.00 TIP3 H +ATOM 70407 OH2 TIP3 15381 -32.114 27.845 -30.980 1.00 0.00 TIP3 O +ATOM 70408 H1 TIP3 15381 -32.566 28.103 -31.826 1.00 0.00 TIP3 H +ATOM 70409 H2 TIP3 15381 -32.182 26.872 -31.118 1.00 0.00 TIP3 H +ATOM 70410 OH2 TIP3 15382 -29.047 29.257 -48.598 1.00 0.00 TIP3 O +ATOM 70411 H1 TIP3 15382 -29.364 29.362 -47.686 1.00 0.00 TIP3 H +ATOM 70412 H2 TIP3 15382 -29.312 28.334 -48.766 1.00 0.00 TIP3 H +ATOM 70413 OH2 TIP3 15383 -26.503 27.686 -33.609 1.00 0.00 TIP3 O +ATOM 70414 H1 TIP3 15383 -25.695 28.241 -33.626 1.00 0.00 TIP3 H +ATOM 70415 H2 TIP3 15383 -27.175 28.385 -33.563 1.00 0.00 TIP3 H +ATOM 70416 OH2 TIP3 15384 -38.082 25.154 -30.981 1.00 0.00 TIP3 O +ATOM 70417 H1 TIP3 15384 -37.571 24.347 -31.171 1.00 0.00 TIP3 H +ATOM 70418 H2 TIP3 15384 -38.167 25.084 -30.016 1.00 0.00 TIP3 H +ATOM 70419 OH2 TIP3 15385 -33.336 26.205 -45.899 1.00 0.00 TIP3 O +ATOM 70420 H1 TIP3 15385 -33.877 25.649 -45.319 1.00 0.00 TIP3 H +ATOM 70421 H2 TIP3 15385 -33.022 25.561 -46.572 1.00 0.00 TIP3 H +ATOM 70422 OH2 TIP3 15386 -34.165 23.989 -33.772 1.00 0.00 TIP3 O +ATOM 70423 H1 TIP3 15386 -34.576 24.793 -33.403 1.00 0.00 TIP3 H +ATOM 70424 H2 TIP3 15386 -33.616 24.415 -34.442 1.00 0.00 TIP3 H +ATOM 70425 OH2 TIP3 15387 -32.264 24.466 -47.734 1.00 0.00 TIP3 O +ATOM 70426 H1 TIP3 15387 -32.434 24.401 -48.692 1.00 0.00 TIP3 H +ATOM 70427 H2 TIP3 15387 -31.289 24.467 -47.666 1.00 0.00 TIP3 H +ATOM 70428 OH2 TIP3 15388 -28.941 26.616 -30.235 1.00 0.00 TIP3 O +ATOM 70429 H1 TIP3 15388 -28.012 26.502 -30.464 1.00 0.00 TIP3 H +ATOM 70430 H2 TIP3 15388 -29.164 25.798 -29.751 1.00 0.00 TIP3 H +ATOM 70431 OH2 TIP3 15389 -22.822 26.809 -48.195 1.00 0.00 TIP3 O +ATOM 70432 H1 TIP3 15389 -23.070 26.420 -49.059 1.00 0.00 TIP3 H +ATOM 70433 H2 TIP3 15389 -22.849 27.756 -48.461 1.00 0.00 TIP3 H +ATOM 70434 OH2 TIP3 15390 -34.059 21.513 -32.798 1.00 0.00 TIP3 O +ATOM 70435 H1 TIP3 15390 -33.451 20.795 -33.094 1.00 0.00 TIP3 H +ATOM 70436 H2 TIP3 15390 -33.731 22.319 -33.252 1.00 0.00 TIP3 H +ATOM 70437 OH2 TIP3 15391 -33.233 19.681 -35.154 1.00 0.00 TIP3 O +ATOM 70438 H1 TIP3 15391 -32.756 20.264 -35.772 1.00 0.00 TIP3 H +ATOM 70439 H2 TIP3 15391 -34.174 19.755 -35.401 1.00 0.00 TIP3 H +ATOM 70440 OH2 TIP3 15392 -31.703 25.176 -34.846 1.00 0.00 TIP3 O +ATOM 70441 H1 TIP3 15392 -30.941 25.174 -35.422 1.00 0.00 TIP3 H +ATOM 70442 H2 TIP3 15392 -32.127 26.040 -35.013 1.00 0.00 TIP3 H +ATOM 70443 OH2 TIP3 15393 -27.293 23.001 -29.947 1.00 0.00 TIP3 O +ATOM 70444 H1 TIP3 15393 -27.087 22.059 -29.847 1.00 0.00 TIP3 H +ATOM 70445 H2 TIP3 15393 -26.426 23.405 -29.769 1.00 0.00 TIP3 H +ATOM 70446 OH2 TIP3 15394 -25.965 25.836 -31.612 1.00 0.00 TIP3 O +ATOM 70447 H1 TIP3 15394 -26.241 26.505 -32.275 1.00 0.00 TIP3 H +ATOM 70448 H2 TIP3 15394 -25.007 25.792 -31.813 1.00 0.00 TIP3 H +ATOM 70449 OH2 TIP3 15395 -35.208 22.603 -30.632 1.00 0.00 TIP3 O +ATOM 70450 H1 TIP3 15395 -35.979 22.110 -30.951 1.00 0.00 TIP3 H +ATOM 70451 H2 TIP3 15395 -34.593 22.376 -31.367 1.00 0.00 TIP3 H +ATOM 70452 OH2 TIP3 15396 -32.469 17.186 -34.695 1.00 0.00 TIP3 O +ATOM 70453 H1 TIP3 15396 -32.683 18.156 -34.687 1.00 0.00 TIP3 H +ATOM 70454 H2 TIP3 15396 -33.265 16.837 -35.117 1.00 0.00 TIP3 H +ATOM 70455 OH2 TIP3 15397 -31.317 21.870 -30.933 1.00 0.00 TIP3 O +ATOM 70456 H1 TIP3 15397 -31.462 21.340 -30.118 1.00 0.00 TIP3 H +ATOM 70457 H2 TIP3 15397 -31.789 21.254 -31.544 1.00 0.00 TIP3 H +ATOM 70458 OH2 TIP3 15398 -28.488 20.674 -31.873 1.00 0.00 TIP3 O +ATOM 70459 H1 TIP3 15398 -29.458 20.696 -31.784 1.00 0.00 TIP3 H +ATOM 70460 H2 TIP3 15398 -28.234 20.061 -31.153 1.00 0.00 TIP3 H +ATOM 70461 OH2 TIP3 15399 -26.785 19.278 -30.033 1.00 0.00 TIP3 O +ATOM 70462 H1 TIP3 15399 -26.947 18.315 -29.985 1.00 0.00 TIP3 H +ATOM 70463 H2 TIP3 15399 -27.145 19.624 -29.184 1.00 0.00 TIP3 H +ATOM 70464 OH2 TIP3 15400 -37.218 20.785 -30.991 1.00 0.00 TIP3 O +ATOM 70465 H1 TIP3 15400 -36.801 20.127 -31.579 1.00 0.00 TIP3 H +ATOM 70466 H2 TIP3 15400 -37.168 20.523 -30.066 1.00 0.00 TIP3 H +ATOM 70467 OH2 TIP3 15401 -32.433 16.271 -31.979 1.00 0.00 TIP3 O +ATOM 70468 H1 TIP3 15401 -31.580 15.800 -32.002 1.00 0.00 TIP3 H +ATOM 70469 H2 TIP3 15401 -32.342 16.800 -32.797 1.00 0.00 TIP3 H +ATOM 70470 OH2 TIP3 15402 -32.147 17.893 -29.553 1.00 0.00 TIP3 O +ATOM 70471 H1 TIP3 15402 -32.040 17.605 -30.494 1.00 0.00 TIP3 H +ATOM 70472 H2 TIP3 15402 -32.356 18.818 -29.781 1.00 0.00 TIP3 H +ATOM 70473 OH2 TIP3 15403 -32.338 34.750 -47.461 1.00 0.00 TIP3 O +ATOM 70474 H1 TIP3 15403 -31.740 34.964 -46.711 1.00 0.00 TIP3 H +ATOM 70475 H2 TIP3 15403 -32.666 35.654 -47.521 1.00 0.00 TIP3 H +ATOM 70476 OH2 TIP3 15404 -38.643 29.824 -47.317 1.00 0.00 TIP3 O +ATOM 70477 H1 TIP3 15404 -37.694 29.832 -47.037 1.00 0.00 TIP3 H +ATOM 70478 H2 TIP3 15404 -38.651 29.066 -47.934 1.00 0.00 TIP3 H +ATOM 70479 OH2 TIP3 15405 40.490 35.325 -42.395 1.00 0.00 TIP3 O +ATOM 70480 H1 TIP3 15405 39.707 34.865 -42.741 1.00 0.00 TIP3 H +ATOM 70481 H2 TIP3 15405 40.621 34.676 -41.667 1.00 0.00 TIP3 H +ATOM 70482 OH2 TIP3 15406 -38.876 33.373 -40.560 1.00 0.00 TIP3 O +ATOM 70483 H1 TIP3 15406 -39.373 32.537 -40.428 1.00 0.00 TIP3 H +ATOM 70484 H2 TIP3 15406 -38.737 33.649 -39.628 1.00 0.00 TIP3 H +ATOM 70485 OH2 TIP3 15407 -21.697 34.022 -37.458 1.00 0.00 TIP3 O +ATOM 70486 H1 TIP3 15407 -21.728 34.148 -36.494 1.00 0.00 TIP3 H +ATOM 70487 H2 TIP3 15407 -21.051 34.700 -37.685 1.00 0.00 TIP3 H +ATOM 70488 OH2 TIP3 15408 -22.116 33.566 -34.503 1.00 0.00 TIP3 O +ATOM 70489 H1 TIP3 15408 -22.637 32.822 -34.870 1.00 0.00 TIP3 H +ATOM 70490 H2 TIP3 15408 -21.696 33.119 -33.748 1.00 0.00 TIP3 H +ATOM 70491 OH2 TIP3 15409 -23.721 29.325 -29.792 1.00 0.00 TIP3 O +ATOM 70492 H1 TIP3 15409 -24.635 29.317 -29.446 1.00 0.00 TIP3 H +ATOM 70493 H2 TIP3 15409 -23.359 30.147 -29.410 1.00 0.00 TIP3 H +ATOM 70494 OH2 TIP3 15410 -22.421 27.698 -44.375 1.00 0.00 TIP3 O +ATOM 70495 H1 TIP3 15410 -21.530 28.055 -44.204 1.00 0.00 TIP3 H +ATOM 70496 H2 TIP3 15410 -22.449 26.969 -43.720 1.00 0.00 TIP3 H +ATOM 70497 OH2 TIP3 15411 -22.054 25.755 -42.462 1.00 0.00 TIP3 O +ATOM 70498 H1 TIP3 15411 -22.830 25.292 -42.079 1.00 0.00 TIP3 H +ATOM 70499 H2 TIP3 15411 -21.459 25.864 -41.697 1.00 0.00 TIP3 H +ATOM 70500 OH2 TIP3 15412 -22.333 28.391 -37.522 1.00 0.00 TIP3 O +ATOM 70501 H1 TIP3 15412 -21.526 27.980 -37.894 1.00 0.00 TIP3 H +ATOM 70502 H2 TIP3 15412 -22.185 29.351 -37.608 1.00 0.00 TIP3 H +ATOM 70503 OH2 TIP3 15413 -23.718 31.358 -35.264 1.00 0.00 TIP3 O +ATOM 70504 H1 TIP3 15413 -24.403 31.696 -34.663 1.00 0.00 TIP3 H +ATOM 70505 H2 TIP3 15413 -24.256 30.963 -35.983 1.00 0.00 TIP3 H +ATOM 70506 OH2 TIP3 15414 -21.771 25.505 -46.088 1.00 0.00 TIP3 O +ATOM 70507 H1 TIP3 15414 -22.278 25.896 -46.841 1.00 0.00 TIP3 H +ATOM 70508 H2 TIP3 15414 -21.842 26.250 -45.459 1.00 0.00 TIP3 H +ATOM 70509 OH2 TIP3 15415 -23.457 22.753 -47.544 1.00 0.00 TIP3 O +ATOM 70510 H1 TIP3 15415 -23.193 23.428 -48.203 1.00 0.00 TIP3 H +ATOM 70511 H2 TIP3 15415 -23.502 21.983 -48.154 1.00 0.00 TIP3 H +ATOM 70512 OH2 TIP3 15416 -24.240 24.206 -41.903 1.00 0.00 TIP3 O +ATOM 70513 H1 TIP3 15416 -24.371 23.251 -41.921 1.00 0.00 TIP3 H +ATOM 70514 H2 TIP3 15416 -24.503 24.420 -40.983 1.00 0.00 TIP3 H +ATOM 70515 OH2 TIP3 15417 -39.186 26.033 -37.788 1.00 0.00 TIP3 O +ATOM 70516 H1 TIP3 15417 -39.047 26.204 -38.749 1.00 0.00 TIP3 H +ATOM 70517 H2 TIP3 15417 -38.268 26.161 -37.466 1.00 0.00 TIP3 H +ATOM 70518 OH2 TIP3 15418 -23.371 26.193 -32.213 1.00 0.00 TIP3 O +ATOM 70519 H1 TIP3 15418 -22.764 25.419 -32.085 1.00 0.00 TIP3 H +ATOM 70520 H2 TIP3 15418 -22.735 26.937 -32.209 1.00 0.00 TIP3 H +ATOM 70521 OH2 TIP3 15419 -21.837 24.040 -31.745 1.00 0.00 TIP3 O +ATOM 70522 H1 TIP3 15419 -22.728 23.641 -31.682 1.00 0.00 TIP3 H +ATOM 70523 H2 TIP3 15419 -21.275 23.273 -31.539 1.00 0.00 TIP3 H +ATOM 70524 OH2 TIP3 15420 -24.174 20.297 -48.163 1.00 0.00 TIP3 O +ATOM 70525 H1 TIP3 15420 -23.497 19.673 -47.849 1.00 0.00 TIP3 H +ATOM 70526 H2 TIP3 15420 -24.935 19.738 -48.445 1.00 0.00 TIP3 H +ATOM 70527 OH2 TIP3 15421 -24.571 21.821 -43.503 1.00 0.00 TIP3 O +ATOM 70528 H1 TIP3 15421 -24.272 20.920 -43.219 1.00 0.00 TIP3 H +ATOM 70529 H2 TIP3 15421 -23.707 22.237 -43.641 1.00 0.00 TIP3 H +ATOM 70530 OH2 TIP3 15422 -23.913 22.345 -38.011 1.00 0.00 TIP3 O +ATOM 70531 H1 TIP3 15422 -22.947 22.543 -38.016 1.00 0.00 TIP3 H +ATOM 70532 H2 TIP3 15422 -24.091 22.449 -37.063 1.00 0.00 TIP3 H +ATOM 70533 OH2 TIP3 15423 -23.847 23.061 -35.233 1.00 0.00 TIP3 O +ATOM 70534 H1 TIP3 15423 -24.739 23.341 -34.921 1.00 0.00 TIP3 H +ATOM 70535 H2 TIP3 15423 -23.412 23.917 -35.447 1.00 0.00 TIP3 H +ATOM 70536 OH2 TIP3 15424 -39.586 21.609 -31.877 1.00 0.00 TIP3 O +ATOM 70537 H1 TIP3 15424 -38.678 21.459 -31.552 1.00 0.00 TIP3 H +ATOM 70538 H2 TIP3 15424 -40.149 21.009 -31.362 1.00 0.00 TIP3 H +ATOM 70539 OH2 TIP3 15425 -21.571 17.113 -29.936 1.00 0.00 TIP3 O +ATOM 70540 H1 TIP3 15425 -21.214 16.462 -30.566 1.00 0.00 TIP3 H +ATOM 70541 H2 TIP3 15425 -21.510 17.942 -30.463 1.00 0.00 TIP3 H +ATOM 70542 OH2 TIP3 15426 -23.874 19.150 -43.421 1.00 0.00 TIP3 O +ATOM 70543 H1 TIP3 15426 -23.621 18.707 -42.579 1.00 0.00 TIP3 H +ATOM 70544 H2 TIP3 15426 -24.428 18.442 -43.824 1.00 0.00 TIP3 H +ATOM 70545 OH2 TIP3 15427 -38.284 19.889 -38.768 1.00 0.00 TIP3 O +ATOM 70546 H1 TIP3 15427 -37.926 19.030 -38.502 1.00 0.00 TIP3 H +ATOM 70547 H2 TIP3 15427 -37.769 20.563 -38.316 1.00 0.00 TIP3 H +ATOM 70548 OH2 TIP3 15428 -39.862 23.234 -37.676 1.00 0.00 TIP3 O +ATOM 70549 H1 TIP3 15428 -39.414 22.956 -38.491 1.00 0.00 TIP3 H +ATOM 70550 H2 TIP3 15428 -39.480 24.116 -37.555 1.00 0.00 TIP3 H +ATOM 70551 OH2 TIP3 15429 -22.096 19.182 -31.545 1.00 0.00 TIP3 O +ATOM 70552 H1 TIP3 15429 -23.012 19.524 -31.594 1.00 0.00 TIP3 H +ATOM 70553 H2 TIP3 15429 -22.084 18.682 -32.368 1.00 0.00 TIP3 H +ATOM 70554 OH2 TIP3 15430 -22.031 19.100 -46.810 1.00 0.00 TIP3 O +ATOM 70555 H1 TIP3 15430 -21.704 18.400 -47.424 1.00 0.00 TIP3 H +ATOM 70556 H2 TIP3 15430 -21.315 19.748 -46.836 1.00 0.00 TIP3 H +ATOM 70557 OH2 TIP3 15431 -39.803 18.876 -44.772 1.00 0.00 TIP3 O +ATOM 70558 H1 TIP3 15431 -40.520 19.098 -44.134 1.00 0.00 TIP3 H +ATOM 70559 H2 TIP3 15431 -39.262 19.701 -44.773 1.00 0.00 TIP3 H +ATOM 70560 OH2 TIP3 15432 -24.991 34.020 -41.707 1.00 0.00 TIP3 O +ATOM 70561 H1 TIP3 15432 -24.400 33.920 -42.472 1.00 0.00 TIP3 H +ATOM 70562 H2 TIP3 15432 -24.581 34.691 -41.134 1.00 0.00 TIP3 H +ATOM 70563 OH2 TIP3 15433 40.634 17.630 -35.249 1.00 0.00 TIP3 O +ATOM 70564 H1 TIP3 15433 39.761 17.402 -34.893 1.00 0.00 TIP3 H +ATOM 70565 H2 TIP3 15433 40.311 18.296 -35.903 1.00 0.00 TIP3 H +ATOM 70566 OH2 TIP3 15434 -37.549 31.081 -31.253 1.00 0.00 TIP3 O +ATOM 70567 H1 TIP3 15434 -38.370 31.231 -31.728 1.00 0.00 TIP3 H +ATOM 70568 H2 TIP3 15434 -37.836 30.909 -30.350 1.00 0.00 TIP3 H +ATOM 70569 OH2 TIP3 15435 -34.688 32.094 -34.995 1.00 0.00 TIP3 O +ATOM 70570 H1 TIP3 15435 -34.972 32.971 -35.316 1.00 0.00 TIP3 H +ATOM 70571 H2 TIP3 15435 -33.763 32.092 -35.331 1.00 0.00 TIP3 H +ATOM 70572 OH2 TIP3 15436 -30.346 33.410 -32.140 1.00 0.00 TIP3 O +ATOM 70573 H1 TIP3 15436 -30.218 33.111 -31.216 1.00 0.00 TIP3 H +ATOM 70574 H2 TIP3 15436 -29.464 33.798 -32.363 1.00 0.00 TIP3 H +ATOM 70575 OH2 TIP3 15437 -28.049 34.668 -32.736 1.00 0.00 TIP3 O +ATOM 70576 H1 TIP3 15437 -27.276 34.190 -33.039 1.00 0.00 TIP3 H +ATOM 70577 H2 TIP3 15437 -27.696 35.161 -31.973 1.00 0.00 TIP3 H +ATOM 70578 OH2 TIP3 15438 -23.019 17.329 -33.646 1.00 0.00 TIP3 O +ATOM 70579 H1 TIP3 15438 -23.842 17.631 -34.071 1.00 0.00 TIP3 H +ATOM 70580 H2 TIP3 15438 -22.857 16.503 -34.147 1.00 0.00 TIP3 H +ATOM 70581 OH2 TIP3 15439 -37.330 35.153 -35.047 1.00 0.00 TIP3 O +ATOM 70582 H1 TIP3 15439 -38.053 35.746 -35.370 1.00 0.00 TIP3 H +ATOM 70583 H2 TIP3 15439 -37.534 35.097 -34.105 1.00 0.00 TIP3 H +ATOM 70584 OH2 TIP3 15440 -34.815 34.764 -35.924 1.00 0.00 TIP3 O +ATOM 70585 H1 TIP3 15440 -35.714 34.974 -35.592 1.00 0.00 TIP3 H +ATOM 70586 H2 TIP3 15440 -34.793 35.301 -36.745 1.00 0.00 TIP3 H +ATOM 70587 OH2 TIP3 15441 -29.893 34.621 -36.871 1.00 0.00 TIP3 O +ATOM 70588 H1 TIP3 15441 -30.499 35.197 -37.381 1.00 0.00 TIP3 H +ATOM 70589 H2 TIP3 15441 -29.889 35.179 -36.048 1.00 0.00 TIP3 H +ATOM 70590 OH2 TIP3 15442 -27.789 33.496 -35.692 1.00 0.00 TIP3 O +ATOM 70591 H1 TIP3 15442 -28.621 33.832 -36.084 1.00 0.00 TIP3 H +ATOM 70592 H2 TIP3 15442 -27.290 34.333 -35.747 1.00 0.00 TIP3 H +ATOM 70593 OH2 TIP3 15443 -25.229 35.101 -35.543 1.00 0.00 TIP3 O +ATOM 70594 H1 TIP3 15443 -25.240 36.059 -35.766 1.00 0.00 TIP3 H +ATOM 70595 H2 TIP3 15443 -25.006 34.723 -36.416 1.00 0.00 TIP3 H +ATOM 70596 OH2 TIP3 15444 -37.771 33.884 -38.136 1.00 0.00 TIP3 O +ATOM 70597 H1 TIP3 15444 -37.820 33.467 -37.260 1.00 0.00 TIP3 H +ATOM 70598 H2 TIP3 15444 -36.974 33.448 -38.508 1.00 0.00 TIP3 H +ATOM 70599 OH2 TIP3 15445 -35.801 32.522 -39.441 1.00 0.00 TIP3 O +ATOM 70600 H1 TIP3 15445 -35.896 31.602 -39.119 1.00 0.00 TIP3 H +ATOM 70601 H2 TIP3 15445 -34.921 32.747 -39.023 1.00 0.00 TIP3 H +ATOM 70602 OH2 TIP3 15446 -33.454 32.666 -38.158 1.00 0.00 TIP3 O +ATOM 70603 H1 TIP3 15446 -32.899 32.075 -38.689 1.00 0.00 TIP3 H +ATOM 70604 H2 TIP3 15446 -32.927 32.902 -37.394 1.00 0.00 TIP3 H +ATOM 70605 OH2 TIP3 15447 -29.366 18.724 -39.246 1.00 0.00 TIP3 O +ATOM 70606 H1 TIP3 15447 -29.937 18.067 -38.838 1.00 0.00 TIP3 H +ATOM 70607 H2 TIP3 15447 -28.816 18.183 -39.838 1.00 0.00 TIP3 H +ATOM 70608 OH2 TIP3 15448 -24.517 17.082 -39.114 1.00 0.00 TIP3 O +ATOM 70609 H1 TIP3 15448 -23.907 17.437 -39.803 1.00 0.00 TIP3 H +ATOM 70610 H2 TIP3 15448 -25.376 17.109 -39.578 1.00 0.00 TIP3 H +ATOM 70611 OH2 TIP3 15449 -22.832 18.071 -41.097 1.00 0.00 TIP3 O +ATOM 70612 H1 TIP3 15449 -22.163 17.465 -41.498 1.00 0.00 TIP3 H +ATOM 70613 H2 TIP3 15449 -22.298 18.888 -40.962 1.00 0.00 TIP3 H +ATOM 70614 OH2 TIP3 15450 -37.220 17.411 -41.624 1.00 0.00 TIP3 O +ATOM 70615 H1 TIP3 15450 -38.070 17.171 -42.050 1.00 0.00 TIP3 H +ATOM 70616 H2 TIP3 15450 -36.877 16.498 -41.561 1.00 0.00 TIP3 H +ATOM 70617 OH2 TIP3 15451 -38.437 17.033 -45.926 1.00 0.00 TIP3 O +ATOM 70618 H1 TIP3 15451 -37.956 17.732 -46.395 1.00 0.00 TIP3 H +ATOM 70619 H2 TIP3 15451 -39.022 17.584 -45.357 1.00 0.00 TIP3 H +ATOM 70620 OH2 TIP3 15452 -32.992 17.036 -41.814 1.00 0.00 TIP3 O +ATOM 70621 H1 TIP3 15452 -32.141 17.380 -42.124 1.00 0.00 TIP3 H +ATOM 70622 H2 TIP3 15452 -33.024 17.004 -40.859 1.00 0.00 TIP3 H +ATOM 70623 OH2 TIP3 15453 -27.214 17.341 -40.213 1.00 0.00 TIP3 O +ATOM 70624 H1 TIP3 15453 -27.012 17.383 -41.159 1.00 0.00 TIP3 H +ATOM 70625 H2 TIP3 15453 -27.377 16.391 -40.046 1.00 0.00 TIP3 H +ATOM 70626 OH2 TIP3 15454 -25.846 17.363 -44.412 1.00 0.00 TIP3 O +ATOM 70627 H1 TIP3 15454 -26.653 17.853 -44.630 1.00 0.00 TIP3 H +ATOM 70628 H2 TIP3 15454 -26.222 16.474 -44.215 1.00 0.00 TIP3 H +ATOM 70629 OH2 TIP3 15455 -38.620 33.095 -44.830 1.00 0.00 TIP3 O +ATOM 70630 H1 TIP3 15455 -39.182 33.092 -45.604 1.00 0.00 TIP3 H +ATOM 70631 H2 TIP3 15455 -38.588 34.046 -44.642 1.00 0.00 TIP3 H +ATOM 70632 OH2 TIP3 15456 -36.683 19.107 -47.354 1.00 0.00 TIP3 O +ATOM 70633 H1 TIP3 15456 -36.167 18.460 -47.862 1.00 0.00 TIP3 H +ATOM 70634 H2 TIP3 15456 -35.998 19.359 -46.706 1.00 0.00 TIP3 H +ATOM 70635 OH2 TIP3 15457 -31.815 19.409 -44.845 1.00 0.00 TIP3 O +ATOM 70636 H1 TIP3 15457 -31.369 18.782 -44.264 1.00 0.00 TIP3 H +ATOM 70637 H2 TIP3 15457 -31.564 20.255 -44.445 1.00 0.00 TIP3 H +ATOM 70638 OH2 TIP3 15458 -29.633 34.249 -46.459 1.00 0.00 TIP3 O +ATOM 70639 H1 TIP3 15458 -28.770 34.580 -46.739 1.00 0.00 TIP3 H +ATOM 70640 H2 TIP3 15458 -29.963 33.866 -47.295 1.00 0.00 TIP3 H +ATOM 70641 OH2 TIP3 15459 -23.282 33.948 -43.887 1.00 0.00 TIP3 O +ATOM 70642 H1 TIP3 15459 -23.399 33.178 -44.495 1.00 0.00 TIP3 H +ATOM 70643 H2 TIP3 15459 -23.206 34.701 -44.527 1.00 0.00 TIP3 H +ATOM 70644 OH2 TIP3 15460 -37.382 17.693 -32.462 1.00 0.00 TIP3 O +ATOM 70645 H1 TIP3 15460 -37.793 16.901 -32.060 1.00 0.00 TIP3 H +ATOM 70646 H2 TIP3 15460 -36.436 17.587 -32.229 1.00 0.00 TIP3 H +ATOM 70647 OH2 TIP3 15461 -35.182 17.033 -30.537 1.00 0.00 TIP3 O +ATOM 70648 H1 TIP3 15461 -34.242 16.831 -30.754 1.00 0.00 TIP3 H +ATOM 70649 H2 TIP3 15461 -35.444 16.193 -30.114 1.00 0.00 TIP3 H +ATOM 70650 OH2 TIP3 15462 -36.843 34.027 -47.880 1.00 0.00 TIP3 O +ATOM 70651 H1 TIP3 15462 -37.048 34.339 -46.989 1.00 0.00 TIP3 H +ATOM 70652 H2 TIP3 15462 -35.998 33.554 -47.725 1.00 0.00 TIP3 H +ATOM 70653 OH2 TIP3 15463 -27.027 16.580 -30.277 1.00 0.00 TIP3 O +ATOM 70654 H1 TIP3 15463 -26.903 16.076 -29.446 1.00 0.00 TIP3 H +ATOM 70655 H2 TIP3 15463 -26.118 16.543 -30.643 1.00 0.00 TIP3 H +ATOM 70656 OH2 TIP3 15464 -23.777 32.644 -31.704 1.00 0.00 TIP3 O +ATOM 70657 H1 TIP3 15464 -24.575 32.517 -32.262 1.00 0.00 TIP3 H +ATOM 70658 H2 TIP3 15464 -23.903 33.586 -31.468 1.00 0.00 TIP3 H +ATOM 70659 OH2 TIP3 15465 -9.305 26.544 -41.749 1.00 0.00 TIP3 O +ATOM 70660 H1 TIP3 15465 -9.380 27.525 -41.700 1.00 0.00 TIP3 H +ATOM 70661 H2 TIP3 15465 -10.054 26.308 -42.318 1.00 0.00 TIP3 H +ATOM 70662 OH2 TIP3 15466 -10.584 25.756 -38.201 1.00 0.00 TIP3 O +ATOM 70663 H1 TIP3 15466 -10.484 25.124 -37.470 1.00 0.00 TIP3 H +ATOM 70664 H2 TIP3 15466 -10.826 25.193 -38.954 1.00 0.00 TIP3 H +ATOM 70665 OH2 TIP3 15467 -18.448 25.312 -36.767 1.00 0.00 TIP3 O +ATOM 70666 H1 TIP3 15467 -18.184 24.696 -36.055 1.00 0.00 TIP3 H +ATOM 70667 H2 TIP3 15467 -17.679 25.902 -36.586 1.00 0.00 TIP3 H +ATOM 70668 OH2 TIP3 15468 -6.921 28.772 -39.889 1.00 0.00 TIP3 O +ATOM 70669 H1 TIP3 15468 -7.187 27.989 -39.380 1.00 0.00 TIP3 H +ATOM 70670 H2 TIP3 15468 -6.781 29.426 -39.170 1.00 0.00 TIP3 H +ATOM 70671 OH2 TIP3 15469 -17.205 29.853 -38.244 1.00 0.00 TIP3 O +ATOM 70672 H1 TIP3 15469 -17.409 28.908 -38.430 1.00 0.00 TIP3 H +ATOM 70673 H2 TIP3 15469 -16.243 29.756 -38.099 1.00 0.00 TIP3 H +ATOM 70674 OH2 TIP3 15470 -20.532 23.429 -42.737 1.00 0.00 TIP3 O +ATOM 70675 H1 TIP3 15470 -21.011 24.281 -42.705 1.00 0.00 TIP3 H +ATOM 70676 H2 TIP3 15470 -21.148 22.865 -43.206 1.00 0.00 TIP3 H +ATOM 70677 OH2 TIP3 15471 -19.820 25.696 -40.443 1.00 0.00 TIP3 O +ATOM 70678 H1 TIP3 15471 -19.527 24.855 -40.035 1.00 0.00 TIP3 H +ATOM 70679 H2 TIP3 15471 -19.209 25.779 -41.190 1.00 0.00 TIP3 H +ATOM 70680 OH2 TIP3 15472 -9.702 33.848 -39.678 1.00 0.00 TIP3 O +ATOM 70681 H1 TIP3 15472 -9.023 33.202 -39.988 1.00 0.00 TIP3 H +ATOM 70682 H2 TIP3 15472 -9.928 33.447 -38.835 1.00 0.00 TIP3 H +ATOM 70683 OH2 TIP3 15473 -12.044 28.274 -37.810 1.00 0.00 TIP3 O +ATOM 70684 H1 TIP3 15473 -11.764 27.501 -38.317 1.00 0.00 TIP3 H +ATOM 70685 H2 TIP3 15473 -11.293 28.317 -37.183 1.00 0.00 TIP3 H +ATOM 70686 OH2 TIP3 15474 -3.483 19.773 -36.933 1.00 0.00 TIP3 O +ATOM 70687 H1 TIP3 15474 -3.326 20.427 -36.231 1.00 0.00 TIP3 H +ATOM 70688 H2 TIP3 15474 -2.996 20.202 -37.657 1.00 0.00 TIP3 H +ATOM 70689 OH2 TIP3 15475 -8.984 22.604 -37.375 1.00 0.00 TIP3 O +ATOM 70690 H1 TIP3 15475 -8.716 21.671 -37.375 1.00 0.00 TIP3 H +ATOM 70691 H2 TIP3 15475 -9.041 22.758 -38.334 1.00 0.00 TIP3 H +ATOM 70692 OH2 TIP3 15476 -15.826 20.733 -40.191 1.00 0.00 TIP3 O +ATOM 70693 H1 TIP3 15476 -15.688 21.554 -40.703 1.00 0.00 TIP3 H +ATOM 70694 H2 TIP3 15476 -16.214 20.153 -40.870 1.00 0.00 TIP3 H +ATOM 70695 OH2 TIP3 15477 -8.073 20.826 -41.801 1.00 0.00 TIP3 O +ATOM 70696 H1 TIP3 15477 -7.443 20.520 -41.109 1.00 0.00 TIP3 H +ATOM 70697 H2 TIP3 15477 -7.508 21.432 -42.300 1.00 0.00 TIP3 H +ATOM 70698 OH2 TIP3 15478 -19.247 23.121 -39.494 1.00 0.00 TIP3 O +ATOM 70699 H1 TIP3 15478 -18.558 22.646 -38.997 1.00 0.00 TIP3 H +ATOM 70700 H2 TIP3 15478 -19.088 22.793 -40.392 1.00 0.00 TIP3 H +ATOM 70701 OH2 TIP3 15479 -13.909 24.672 -40.324 1.00 0.00 TIP3 O +ATOM 70702 H1 TIP3 15479 -13.389 24.094 -39.740 1.00 0.00 TIP3 H +ATOM 70703 H2 TIP3 15479 -14.547 24.031 -40.685 1.00 0.00 TIP3 H +ATOM 70704 OH2 TIP3 15480 -2.952 21.286 -34.705 1.00 0.00 TIP3 O +ATOM 70705 H1 TIP3 15480 -3.682 21.944 -34.825 1.00 0.00 TIP3 H +ATOM 70706 H2 TIP3 15480 -3.067 21.126 -33.758 1.00 0.00 TIP3 H +ATOM 70707 OH2 TIP3 15481 -16.843 19.651 -36.150 1.00 0.00 TIP3 O +ATOM 70708 H1 TIP3 15481 -17.153 20.212 -36.894 1.00 0.00 TIP3 H +ATOM 70709 H2 TIP3 15481 -17.546 19.846 -35.486 1.00 0.00 TIP3 H +ATOM 70710 OH2 TIP3 15482 -9.634 29.084 -42.644 1.00 0.00 TIP3 O +ATOM 70711 H1 TIP3 15482 -9.900 28.872 -43.549 1.00 0.00 TIP3 H +ATOM 70712 H2 TIP3 15482 -9.903 30.028 -42.558 1.00 0.00 TIP3 H +ATOM 70713 OH2 TIP3 15483 -13.732 27.732 -35.661 1.00 0.00 TIP3 O +ATOM 70714 H1 TIP3 15483 -14.727 27.750 -35.659 1.00 0.00 TIP3 H +ATOM 70715 H2 TIP3 15483 -13.516 28.125 -36.510 1.00 0.00 TIP3 H +ATOM 70716 OH2 TIP3 15484 -6.257 20.197 -39.812 1.00 0.00 TIP3 O +ATOM 70717 H1 TIP3 15484 -6.433 19.395 -39.313 1.00 0.00 TIP3 H +ATOM 70718 H2 TIP3 15484 -5.582 20.626 -39.238 1.00 0.00 TIP3 H +ATOM 70719 OH2 TIP3 15485 -17.326 21.430 -38.116 1.00 0.00 TIP3 O +ATOM 70720 H1 TIP3 15485 -16.726 22.143 -37.793 1.00 0.00 TIP3 H +ATOM 70721 H2 TIP3 15485 -16.804 21.083 -38.881 1.00 0.00 TIP3 H +ATOM 70722 OH2 TIP3 15486 -15.946 29.311 -35.110 1.00 0.00 TIP3 O +ATOM 70723 H1 TIP3 15486 -16.004 30.230 -35.411 1.00 0.00 TIP3 H +ATOM 70724 H2 TIP3 15486 -16.816 29.182 -34.679 1.00 0.00 TIP3 H +ATOM 70725 OH2 TIP3 15487 -19.982 28.915 -44.278 1.00 0.00 TIP3 O +ATOM 70726 H1 TIP3 15487 -20.095 29.219 -45.203 1.00 0.00 TIP3 H +ATOM 70727 H2 TIP3 15487 -19.740 29.719 -43.815 1.00 0.00 TIP3 H +ATOM 70728 OH2 TIP3 15488 -6.318 30.537 -37.671 1.00 0.00 TIP3 O +ATOM 70729 H1 TIP3 15488 -7.242 30.730 -37.410 1.00 0.00 TIP3 H +ATOM 70730 H2 TIP3 15488 -5.961 31.444 -37.743 1.00 0.00 TIP3 H +ATOM 70731 OH2 TIP3 15489 -5.975 18.812 -36.211 1.00 0.00 TIP3 O +ATOM 70732 H1 TIP3 15489 -6.652 19.493 -36.319 1.00 0.00 TIP3 H +ATOM 70733 H2 TIP3 15489 -5.223 19.214 -36.697 1.00 0.00 TIP3 H +ATOM 70734 OH2 TIP3 15490 -13.018 16.969 -38.678 1.00 0.00 TIP3 O +ATOM 70735 H1 TIP3 15490 -13.168 16.013 -38.773 1.00 0.00 TIP3 H +ATOM 70736 H2 TIP3 15490 -13.912 17.271 -38.406 1.00 0.00 TIP3 H +ATOM 70737 OH2 TIP3 15491 -7.789 32.335 -40.772 1.00 0.00 TIP3 O +ATOM 70738 H1 TIP3 15491 -7.656 31.629 -41.438 1.00 0.00 TIP3 H +ATOM 70739 H2 TIP3 15491 -7.523 33.119 -41.305 1.00 0.00 TIP3 H +ATOM 70740 OH2 TIP3 15492 -6.754 30.261 -42.484 1.00 0.00 TIP3 O +ATOM 70741 H1 TIP3 15492 -7.114 29.563 -43.048 1.00 0.00 TIP3 H +ATOM 70742 H2 TIP3 15492 -6.723 29.794 -41.624 1.00 0.00 TIP3 H +ATOM 70743 OH2 TIP3 15493 -5.104 28.773 -33.818 1.00 0.00 TIP3 O +ATOM 70744 H1 TIP3 15493 -5.108 28.202 -34.619 1.00 0.00 TIP3 H +ATOM 70745 H2 TIP3 15493 -5.086 29.656 -34.265 1.00 0.00 TIP3 H +ATOM 70746 OH2 TIP3 15494 -10.672 25.731 -44.204 1.00 0.00 TIP3 O +ATOM 70747 H1 TIP3 15494 -11.347 26.346 -44.556 1.00 0.00 TIP3 H +ATOM 70748 H2 TIP3 15494 -9.943 25.843 -44.843 1.00 0.00 TIP3 H +ATOM 70749 OH2 TIP3 15495 -10.543 24.357 -47.197 1.00 0.00 TIP3 O +ATOM 70750 H1 TIP3 15495 -9.866 24.319 -46.508 1.00 0.00 TIP3 H +ATOM 70751 H2 TIP3 15495 -10.289 23.595 -47.730 1.00 0.00 TIP3 H +ATOM 70752 OH2 TIP3 15496 -3.215 25.574 -35.782 1.00 0.00 TIP3 O +ATOM 70753 H1 TIP3 15496 -4.100 26.014 -35.824 1.00 0.00 TIP3 H +ATOM 70754 H2 TIP3 15496 -3.075 25.578 -36.751 1.00 0.00 TIP3 H +ATOM 70755 OH2 TIP3 15497 -7.189 25.933 -43.267 1.00 0.00 TIP3 O +ATOM 70756 H1 TIP3 15497 -7.940 26.180 -42.677 1.00 0.00 TIP3 H +ATOM 70757 H2 TIP3 15497 -6.680 25.308 -42.712 1.00 0.00 TIP3 H +ATOM 70758 OH2 TIP3 15498 -7.332 24.084 -34.053 1.00 0.00 TIP3 O +ATOM 70759 H1 TIP3 15498 -7.265 24.955 -33.635 1.00 0.00 TIP3 H +ATOM 70760 H2 TIP3 15498 -7.820 24.363 -34.854 1.00 0.00 TIP3 H +ATOM 70761 OH2 TIP3 15499 -15.624 26.619 -41.342 1.00 0.00 TIP3 O +ATOM 70762 H1 TIP3 15499 -15.916 26.224 -42.198 1.00 0.00 TIP3 H +ATOM 70763 H2 TIP3 15499 -14.998 25.933 -41.010 1.00 0.00 TIP3 H +ATOM 70764 OH2 TIP3 15500 -14.333 29.966 -38.651 1.00 0.00 TIP3 O +ATOM 70765 H1 TIP3 15500 -14.280 29.518 -39.512 1.00 0.00 TIP3 H +ATOM 70766 H2 TIP3 15500 -13.518 29.640 -38.216 1.00 0.00 TIP3 H +ATOM 70767 OH2 TIP3 15501 -15.092 25.167 -38.024 1.00 0.00 TIP3 O +ATOM 70768 H1 TIP3 15501 -14.539 25.583 -38.699 1.00 0.00 TIP3 H +ATOM 70769 H2 TIP3 15501 -15.052 25.781 -37.249 1.00 0.00 TIP3 H +ATOM 70770 OH2 TIP3 15502 -8.942 30.967 -37.029 1.00 0.00 TIP3 O +ATOM 70771 H1 TIP3 15502 -9.072 31.581 -36.297 1.00 0.00 TIP3 H +ATOM 70772 H2 TIP3 15502 -9.143 30.115 -36.574 1.00 0.00 TIP3 H +ATOM 70773 OH2 TIP3 15503 -14.309 29.836 -32.974 1.00 0.00 TIP3 O +ATOM 70774 H1 TIP3 15503 -14.806 30.512 -32.482 1.00 0.00 TIP3 H +ATOM 70775 H2 TIP3 15503 -14.920 29.593 -33.705 1.00 0.00 TIP3 H +ATOM 70776 OH2 TIP3 15504 -8.341 25.188 -45.628 1.00 0.00 TIP3 O +ATOM 70777 H1 TIP3 15504 -7.805 25.350 -44.815 1.00 0.00 TIP3 H +ATOM 70778 H2 TIP3 15504 -7.842 25.667 -46.334 1.00 0.00 TIP3 H +ATOM 70779 OH2 TIP3 15505 -17.856 25.810 -33.189 1.00 0.00 TIP3 O +ATOM 70780 H1 TIP3 15505 -17.341 26.615 -33.048 1.00 0.00 TIP3 H +ATOM 70781 H2 TIP3 15505 -18.274 26.032 -34.027 1.00 0.00 TIP3 H +ATOM 70782 OH2 TIP3 15506 -10.043 32.009 -42.089 1.00 0.00 TIP3 O +ATOM 70783 H1 TIP3 15506 -10.128 32.213 -41.151 1.00 0.00 TIP3 H +ATOM 70784 H2 TIP3 15506 -10.968 32.193 -42.387 1.00 0.00 TIP3 H +ATOM 70785 OH2 TIP3 15507 -16.099 31.866 -32.237 1.00 0.00 TIP3 O +ATOM 70786 H1 TIP3 15507 -16.157 31.768 -33.200 1.00 0.00 TIP3 H +ATOM 70787 H2 TIP3 15507 -17.024 31.673 -31.976 1.00 0.00 TIP3 H +ATOM 70788 OH2 TIP3 15508 -4.510 16.977 -45.963 1.00 0.00 TIP3 O +ATOM 70789 H1 TIP3 15508 -5.391 16.846 -45.556 1.00 0.00 TIP3 H +ATOM 70790 H2 TIP3 15508 -4.441 17.931 -46.080 1.00 0.00 TIP3 H +ATOM 70791 OH2 TIP3 15509 -16.633 25.572 -43.811 1.00 0.00 TIP3 O +ATOM 70792 H1 TIP3 15509 -16.924 26.410 -44.230 1.00 0.00 TIP3 H +ATOM 70793 H2 TIP3 15509 -17.367 24.983 -43.973 1.00 0.00 TIP3 H +ATOM 70794 OH2 TIP3 15510 -3.497 31.225 -47.319 1.00 0.00 TIP3 O +ATOM 70795 H1 TIP3 15510 -3.306 32.170 -47.172 1.00 0.00 TIP3 H +ATOM 70796 H2 TIP3 15510 -2.580 30.890 -47.321 1.00 0.00 TIP3 H +ATOM 70797 OH2 TIP3 15511 -20.602 28.098 -34.822 1.00 0.00 TIP3 O +ATOM 70798 H1 TIP3 15511 -21.006 27.936 -35.686 1.00 0.00 TIP3 H +ATOM 70799 H2 TIP3 15511 -20.430 27.158 -34.577 1.00 0.00 TIP3 H +ATOM 70800 OH2 TIP3 15512 -21.036 30.875 -37.796 1.00 0.00 TIP3 O +ATOM 70801 H1 TIP3 15512 -20.336 30.429 -37.286 1.00 0.00 TIP3 H +ATOM 70802 H2 TIP3 15512 -21.123 31.723 -37.317 1.00 0.00 TIP3 H +ATOM 70803 OH2 TIP3 15513 -2.488 31.511 -32.308 1.00 0.00 TIP3 O +ATOM 70804 H1 TIP3 15513 -2.730 30.583 -32.432 1.00 0.00 TIP3 H +ATOM 70805 H2 TIP3 15513 -3.386 31.808 -32.013 1.00 0.00 TIP3 H +ATOM 70806 OH2 TIP3 15514 -11.639 31.066 -33.537 1.00 0.00 TIP3 O +ATOM 70807 H1 TIP3 15514 -11.571 31.871 -32.977 1.00 0.00 TIP3 H +ATOM 70808 H2 TIP3 15514 -12.464 30.650 -33.231 1.00 0.00 TIP3 H +ATOM 70809 OH2 TIP3 15515 -11.026 34.807 -43.756 1.00 0.00 TIP3 O +ATOM 70810 H1 TIP3 15515 -11.321 34.691 -44.673 1.00 0.00 TIP3 H +ATOM 70811 H2 TIP3 15515 -11.189 35.745 -43.567 1.00 0.00 TIP3 H +ATOM 70812 OH2 TIP3 15516 -17.651 33.730 -41.828 1.00 0.00 TIP3 O +ATOM 70813 H1 TIP3 15516 -17.330 33.270 -41.020 1.00 0.00 TIP3 H +ATOM 70814 H2 TIP3 15516 -18.386 33.184 -42.131 1.00 0.00 TIP3 H +ATOM 70815 OH2 TIP3 15517 -8.131 33.988 -46.733 1.00 0.00 TIP3 O +ATOM 70816 H1 TIP3 15517 -7.628 33.246 -47.143 1.00 0.00 TIP3 H +ATOM 70817 H2 TIP3 15517 -8.084 33.752 -45.781 1.00 0.00 TIP3 H +ATOM 70818 OH2 TIP3 15518 -8.402 33.919 -43.995 1.00 0.00 TIP3 O +ATOM 70819 H1 TIP3 15518 -9.359 34.056 -43.808 1.00 0.00 TIP3 H +ATOM 70820 H2 TIP3 15518 -8.249 33.168 -43.398 1.00 0.00 TIP3 H +ATOM 70821 OH2 TIP3 15519 -5.430 22.957 -31.909 1.00 0.00 TIP3 O +ATOM 70822 H1 TIP3 15519 -5.914 23.411 -32.622 1.00 0.00 TIP3 H +ATOM 70823 H2 TIP3 15519 -5.457 22.042 -32.222 1.00 0.00 TIP3 H +ATOM 70824 OH2 TIP3 15520 -18.327 29.448 -33.934 1.00 0.00 TIP3 O +ATOM 70825 H1 TIP3 15520 -18.060 29.044 -33.072 1.00 0.00 TIP3 H +ATOM 70826 H2 TIP3 15520 -19.141 28.947 -34.116 1.00 0.00 TIP3 H +ATOM 70827 OH2 TIP3 15521 -15.583 17.891 -37.992 1.00 0.00 TIP3 O +ATOM 70828 H1 TIP3 15521 -16.489 17.722 -38.321 1.00 0.00 TIP3 H +ATOM 70829 H2 TIP3 15521 -15.754 18.692 -37.470 1.00 0.00 TIP3 H +ATOM 70830 OH2 TIP3 15522 -10.887 17.396 -34.614 1.00 0.00 TIP3 O +ATOM 70831 H1 TIP3 15522 -10.472 16.936 -33.845 1.00 0.00 TIP3 H +ATOM 70832 H2 TIP3 15522 -11.846 17.179 -34.522 1.00 0.00 TIP3 H +ATOM 70833 OH2 TIP3 15523 -7.733 21.348 -33.736 1.00 0.00 TIP3 O +ATOM 70834 H1 TIP3 15523 -8.206 21.163 -32.894 1.00 0.00 TIP3 H +ATOM 70835 H2 TIP3 15523 -7.765 22.319 -33.864 1.00 0.00 TIP3 H +ATOM 70836 OH2 TIP3 15524 -6.888 26.228 -47.689 1.00 0.00 TIP3 O +ATOM 70837 H1 TIP3 15524 -6.954 26.038 -48.653 1.00 0.00 TIP3 H +ATOM 70838 H2 TIP3 15524 -6.019 26.656 -47.690 1.00 0.00 TIP3 H +ATOM 70839 OH2 TIP3 15525 -11.232 20.093 -47.221 1.00 0.00 TIP3 O +ATOM 70840 H1 TIP3 15525 -11.671 20.063 -46.360 1.00 0.00 TIP3 H +ATOM 70841 H2 TIP3 15525 -11.617 19.281 -47.606 1.00 0.00 TIP3 H +ATOM 70842 OH2 TIP3 15526 -15.495 22.816 -36.674 1.00 0.00 TIP3 O +ATOM 70843 H1 TIP3 15526 -16.196 22.898 -36.001 1.00 0.00 TIP3 H +ATOM 70844 H2 TIP3 15526 -15.493 23.735 -37.036 1.00 0.00 TIP3 H +ATOM 70845 OH2 TIP3 15527 -15.532 22.890 -41.820 1.00 0.00 TIP3 O +ATOM 70846 H1 TIP3 15527 -16.481 22.683 -41.963 1.00 0.00 TIP3 H +ATOM 70847 H2 TIP3 15527 -15.137 22.651 -42.679 1.00 0.00 TIP3 H +ATOM 70848 OH2 TIP3 15528 -10.029 23.458 -43.052 1.00 0.00 TIP3 O +ATOM 70849 H1 TIP3 15528 -10.375 24.301 -43.422 1.00 0.00 TIP3 H +ATOM 70850 H2 TIP3 15528 -9.336 23.252 -43.699 1.00 0.00 TIP3 H +ATOM 70851 OH2 TIP3 15529 -10.953 23.634 -31.675 1.00 0.00 TIP3 O +ATOM 70852 H1 TIP3 15529 -11.479 22.896 -31.301 1.00 0.00 TIP3 H +ATOM 70853 H2 TIP3 15529 -10.142 23.604 -31.139 1.00 0.00 TIP3 H +ATOM 70854 OH2 TIP3 15530 -9.149 22.919 -40.171 1.00 0.00 TIP3 O +ATOM 70855 H1 TIP3 15530 -9.258 23.532 -40.914 1.00 0.00 TIP3 H +ATOM 70856 H2 TIP3 15530 -8.892 22.113 -40.656 1.00 0.00 TIP3 H +ATOM 70857 OH2 TIP3 15531 -17.869 23.055 -35.052 1.00 0.00 TIP3 O +ATOM 70858 H1 TIP3 15531 -17.727 23.537 -34.219 1.00 0.00 TIP3 H +ATOM 70859 H2 TIP3 15531 -18.300 22.232 -34.773 1.00 0.00 TIP3 H +ATOM 70860 OH2 TIP3 15532 -14.497 20.454 -48.123 1.00 0.00 TIP3 O +ATOM 70861 H1 TIP3 15532 -15.027 20.027 -47.432 1.00 0.00 TIP3 H +ATOM 70862 H2 TIP3 15532 -15.122 20.922 -48.708 1.00 0.00 TIP3 H +ATOM 70863 OH2 TIP3 15533 -21.176 20.208 -40.975 1.00 0.00 TIP3 O +ATOM 70864 H1 TIP3 15533 -20.486 20.114 -40.285 1.00 0.00 TIP3 H +ATOM 70865 H2 TIP3 15533 -20.785 19.788 -41.761 1.00 0.00 TIP3 H +ATOM 70866 OH2 TIP3 15534 -19.903 20.949 -45.631 1.00 0.00 TIP3 O +ATOM 70867 H1 TIP3 15534 -19.619 21.503 -46.375 1.00 0.00 TIP3 H +ATOM 70868 H2 TIP3 15534 -20.637 21.522 -45.319 1.00 0.00 TIP3 H +ATOM 70869 OH2 TIP3 15535 -9.825 24.538 -35.718 1.00 0.00 TIP3 O +ATOM 70870 H1 TIP3 15535 -9.373 23.856 -36.259 1.00 0.00 TIP3 H +ATOM 70871 H2 TIP3 15535 -10.230 24.016 -35.012 1.00 0.00 TIP3 H +ATOM 70872 OH2 TIP3 15536 -12.957 20.480 -40.828 1.00 0.00 TIP3 O +ATOM 70873 H1 TIP3 15536 -13.893 20.500 -40.559 1.00 0.00 TIP3 H +ATOM 70874 H2 TIP3 15536 -12.507 20.316 -39.989 1.00 0.00 TIP3 H +ATOM 70875 OH2 TIP3 15537 -18.154 22.032 -42.041 1.00 0.00 TIP3 O +ATOM 70876 H1 TIP3 15537 -19.070 22.191 -42.355 1.00 0.00 TIP3 H +ATOM 70877 H2 TIP3 15537 -17.969 21.108 -42.306 1.00 0.00 TIP3 H +ATOM 70878 OH2 TIP3 15538 -14.563 22.127 -44.385 1.00 0.00 TIP3 O +ATOM 70879 H1 TIP3 15538 -13.603 22.188 -44.182 1.00 0.00 TIP3 H +ATOM 70880 H2 TIP3 15538 -14.704 22.858 -45.011 1.00 0.00 TIP3 H +ATOM 70881 OH2 TIP3 15539 -8.613 19.712 -37.564 1.00 0.00 TIP3 O +ATOM 70882 H1 TIP3 15539 -9.325 19.762 -36.915 1.00 0.00 TIP3 H +ATOM 70883 H2 TIP3 15539 -9.057 19.448 -38.385 1.00 0.00 TIP3 H +ATOM 70884 OH2 TIP3 15540 -15.676 23.356 -46.835 1.00 0.00 TIP3 O +ATOM 70885 H1 TIP3 15540 -16.133 23.059 -47.646 1.00 0.00 TIP3 H +ATOM 70886 H2 TIP3 15540 -14.840 23.599 -47.287 1.00 0.00 TIP3 H +ATOM 70887 OH2 TIP3 15541 -5.409 35.537 -31.238 1.00 0.00 TIP3 O +ATOM 70888 H1 TIP3 15541 -5.091 35.697 -32.146 1.00 0.00 TIP3 H +ATOM 70889 H2 TIP3 15541 -4.614 35.711 -30.717 1.00 0.00 TIP3 H +ATOM 70890 OH2 TIP3 15542 -17.726 28.075 -31.661 1.00 0.00 TIP3 O +ATOM 70891 H1 TIP3 15542 -16.970 28.068 -31.054 1.00 0.00 TIP3 H +ATOM 70892 H2 TIP3 15542 -18.474 27.901 -31.057 1.00 0.00 TIP3 H +ATOM 70893 OH2 TIP3 15543 -11.719 23.277 -38.936 1.00 0.00 TIP3 O +ATOM 70894 H1 TIP3 15543 -11.071 22.763 -39.440 1.00 0.00 TIP3 H +ATOM 70895 H2 TIP3 15543 -11.867 22.740 -38.155 1.00 0.00 TIP3 H +ATOM 70896 OH2 TIP3 15544 -16.722 19.423 -42.574 1.00 0.00 TIP3 O +ATOM 70897 H1 TIP3 15544 -17.007 18.497 -42.433 1.00 0.00 TIP3 H +ATOM 70898 H2 TIP3 15544 -15.867 19.271 -43.002 1.00 0.00 TIP3 H +ATOM 70899 OH2 TIP3 15545 -13.085 21.556 -36.433 1.00 0.00 TIP3 O +ATOM 70900 H1 TIP3 15545 -13.871 22.139 -36.494 1.00 0.00 TIP3 H +ATOM 70901 H2 TIP3 15545 -12.507 22.060 -35.830 1.00 0.00 TIP3 H +ATOM 70902 OH2 TIP3 15546 -12.447 27.738 -44.792 1.00 0.00 TIP3 O +ATOM 70903 H1 TIP3 15546 -13.292 27.361 -45.119 1.00 0.00 TIP3 H +ATOM 70904 H2 TIP3 15546 -12.695 28.006 -43.883 1.00 0.00 TIP3 H +ATOM 70905 OH2 TIP3 15547 -5.303 27.278 -35.945 1.00 0.00 TIP3 O +ATOM 70906 H1 TIP3 15547 -4.709 27.562 -36.673 1.00 0.00 TIP3 H +ATOM 70907 H2 TIP3 15547 -6.101 27.015 -36.434 1.00 0.00 TIP3 H +ATOM 70908 OH2 TIP3 15548 -8.653 20.593 -46.630 1.00 0.00 TIP3 O +ATOM 70909 H1 TIP3 15548 -9.602 20.770 -46.776 1.00 0.00 TIP3 H +ATOM 70910 H2 TIP3 15548 -8.302 21.440 -46.272 1.00 0.00 TIP3 H +ATOM 70911 OH2 TIP3 15549 -10.905 28.116 -33.513 1.00 0.00 TIP3 O +ATOM 70912 H1 TIP3 15549 -11.369 27.669 -32.800 1.00 0.00 TIP3 H +ATOM 70913 H2 TIP3 15549 -11.224 29.022 -33.454 1.00 0.00 TIP3 H +ATOM 70914 OH2 TIP3 15550 -7.890 22.539 -45.101 1.00 0.00 TIP3 O +ATOM 70915 H1 TIP3 15550 -7.054 22.410 -44.600 1.00 0.00 TIP3 H +ATOM 70916 H2 TIP3 15550 -7.756 23.398 -45.528 1.00 0.00 TIP3 H +ATOM 70917 OH2 TIP3 15551 -17.338 27.225 -39.051 1.00 0.00 TIP3 O +ATOM 70918 H1 TIP3 15551 -16.652 27.063 -39.728 1.00 0.00 TIP3 H +ATOM 70919 H2 TIP3 15551 -17.276 26.410 -38.517 1.00 0.00 TIP3 H +ATOM 70920 OH2 TIP3 15552 -10.348 29.264 -45.757 1.00 0.00 TIP3 O +ATOM 70921 H1 TIP3 15552 -10.722 30.127 -45.466 1.00 0.00 TIP3 H +ATOM 70922 H2 TIP3 15552 -11.091 28.659 -45.543 1.00 0.00 TIP3 H +ATOM 70923 OH2 TIP3 15553 -20.513 25.670 -33.714 1.00 0.00 TIP3 O +ATOM 70924 H1 TIP3 15553 -20.183 25.172 -32.933 1.00 0.00 TIP3 H +ATOM 70925 H2 TIP3 15553 -20.995 24.989 -34.215 1.00 0.00 TIP3 H +ATOM 70926 OH2 TIP3 15554 -13.368 25.190 -31.594 1.00 0.00 TIP3 O +ATOM 70927 H1 TIP3 15554 -13.732 24.863 -32.440 1.00 0.00 TIP3 H +ATOM 70928 H2 TIP3 15554 -12.451 24.865 -31.643 1.00 0.00 TIP3 H +ATOM 70929 OH2 TIP3 15555 -9.049 30.349 -34.128 1.00 0.00 TIP3 O +ATOM 70930 H1 TIP3 15555 -9.923 30.744 -33.996 1.00 0.00 TIP3 H +ATOM 70931 H2 TIP3 15555 -8.668 30.462 -33.233 1.00 0.00 TIP3 H +ATOM 70932 OH2 TIP3 15556 -2.983 22.726 -45.203 1.00 0.00 TIP3 O +ATOM 70933 H1 TIP3 15556 -3.542 22.446 -45.960 1.00 0.00 TIP3 H +ATOM 70934 H2 TIP3 15556 -2.913 23.684 -45.419 1.00 0.00 TIP3 H +ATOM 70935 OH2 TIP3 15557 -2.982 28.452 -32.426 1.00 0.00 TIP3 O +ATOM 70936 H1 TIP3 15557 -3.888 28.748 -32.736 1.00 0.00 TIP3 H +ATOM 70937 H2 TIP3 15557 -2.493 28.588 -33.256 1.00 0.00 TIP3 H +ATOM 70938 OH2 TIP3 15558 -4.823 31.526 -44.906 1.00 0.00 TIP3 O +ATOM 70939 H1 TIP3 15558 -5.083 30.695 -44.478 1.00 0.00 TIP3 H +ATOM 70940 H2 TIP3 15558 -4.390 31.257 -45.733 1.00 0.00 TIP3 H +ATOM 70941 OH2 TIP3 15559 -7.693 26.521 -37.981 1.00 0.00 TIP3 O +ATOM 70942 H1 TIP3 15559 -8.559 26.125 -37.828 1.00 0.00 TIP3 H +ATOM 70943 H2 TIP3 15559 -7.087 25.740 -38.024 1.00 0.00 TIP3 H +ATOM 70944 OH2 TIP3 15560 -15.130 30.696 -41.423 1.00 0.00 TIP3 O +ATOM 70945 H1 TIP3 15560 -14.402 31.267 -41.809 1.00 0.00 TIP3 H +ATOM 70946 H2 TIP3 15560 -15.818 30.934 -42.051 1.00 0.00 TIP3 H +ATOM 70947 OH2 TIP3 15561 -19.177 25.472 -47.027 1.00 0.00 TIP3 O +ATOM 70948 H1 TIP3 15561 -18.642 26.196 -46.651 1.00 0.00 TIP3 H +ATOM 70949 H2 TIP3 15561 -20.085 25.787 -46.821 1.00 0.00 TIP3 H +ATOM 70950 OH2 TIP3 15562 -13.586 28.344 -42.134 1.00 0.00 TIP3 O +ATOM 70951 H1 TIP3 15562 -13.862 29.276 -42.046 1.00 0.00 TIP3 H +ATOM 70952 H2 TIP3 15562 -14.299 27.866 -41.682 1.00 0.00 TIP3 H +ATOM 70953 OH2 TIP3 15563 -13.138 32.535 -35.675 1.00 0.00 TIP3 O +ATOM 70954 H1 TIP3 15563 -12.627 33.294 -35.983 1.00 0.00 TIP3 H +ATOM 70955 H2 TIP3 15563 -12.514 32.141 -35.039 1.00 0.00 TIP3 H +ATOM 70956 OH2 TIP3 15564 -15.180 33.483 -42.668 1.00 0.00 TIP3 O +ATOM 70957 H1 TIP3 15564 -16.070 33.678 -42.354 1.00 0.00 TIP3 H +ATOM 70958 H2 TIP3 15564 -14.601 34.139 -42.257 1.00 0.00 TIP3 H +ATOM 70959 OH2 TIP3 15565 -9.706 28.440 -36.172 1.00 0.00 TIP3 O +ATOM 70960 H1 TIP3 15565 -9.891 28.392 -35.208 1.00 0.00 TIP3 H +ATOM 70961 H2 TIP3 15565 -8.952 27.828 -36.271 1.00 0.00 TIP3 H +ATOM 70962 OH2 TIP3 15566 -7.226 29.630 -46.985 1.00 0.00 TIP3 O +ATOM 70963 H1 TIP3 15566 -6.953 29.145 -46.179 1.00 0.00 TIP3 H +ATOM 70964 H2 TIP3 15566 -8.174 29.415 -46.948 1.00 0.00 TIP3 H +ATOM 70965 OH2 TIP3 15567 -6.834 33.289 -33.621 1.00 0.00 TIP3 O +ATOM 70966 H1 TIP3 15567 -7.414 32.606 -34.007 1.00 0.00 TIP3 H +ATOM 70967 H2 TIP3 15567 -6.599 33.825 -34.399 1.00 0.00 TIP3 H +ATOM 70968 OH2 TIP3 15568 -2.804 33.892 -46.740 1.00 0.00 TIP3 O +ATOM 70969 H1 TIP3 15568 -2.117 34.545 -46.983 1.00 0.00 TIP3 H +ATOM 70970 H2 TIP3 15568 -3.513 34.509 -46.450 1.00 0.00 TIP3 H +ATOM 70971 OH2 TIP3 15569 -18.705 20.319 -34.220 1.00 0.00 TIP3 O +ATOM 70972 H1 TIP3 15569 -19.604 20.695 -34.163 1.00 0.00 TIP3 H +ATOM 70973 H2 TIP3 15569 -18.809 19.483 -33.737 1.00 0.00 TIP3 H +ATOM 70974 OH2 TIP3 15570 -6.464 28.188 -44.785 1.00 0.00 TIP3 O +ATOM 70975 H1 TIP3 15570 -6.720 27.419 -44.231 1.00 0.00 TIP3 H +ATOM 70976 H2 TIP3 15570 -5.508 28.221 -44.603 1.00 0.00 TIP3 H +ATOM 70977 OH2 TIP3 15571 -19.104 32.081 -35.814 1.00 0.00 TIP3 O +ATOM 70978 H1 TIP3 15571 -18.752 31.185 -35.693 1.00 0.00 TIP3 H +ATOM 70979 H2 TIP3 15571 -18.866 32.461 -34.955 1.00 0.00 TIP3 H +ATOM 70980 OH2 TIP3 15572 -13.118 30.676 -48.511 1.00 0.00 TIP3 O +ATOM 70981 H1 TIP3 15572 -13.043 29.897 -49.085 1.00 0.00 TIP3 H +ATOM 70982 H2 TIP3 15572 -13.583 30.279 -47.741 1.00 0.00 TIP3 H +ATOM 70983 OH2 TIP3 15573 -14.382 30.214 -45.993 1.00 0.00 TIP3 O +ATOM 70984 H1 TIP3 15573 -13.992 29.725 -45.258 1.00 0.00 TIP3 H +ATOM 70985 H2 TIP3 15573 -14.218 31.137 -45.683 1.00 0.00 TIP3 H +ATOM 70986 OH2 TIP3 15574 -17.803 27.411 -45.568 1.00 0.00 TIP3 O +ATOM 70987 H1 TIP3 15574 -18.524 27.812 -45.048 1.00 0.00 TIP3 H +ATOM 70988 H2 TIP3 15574 -17.307 28.194 -45.876 1.00 0.00 TIP3 H +ATOM 70989 OH2 TIP3 15575 -10.034 20.099 -35.097 1.00 0.00 TIP3 O +ATOM 70990 H1 TIP3 15575 -9.157 20.195 -34.685 1.00 0.00 TIP3 H +ATOM 70991 H2 TIP3 15575 -10.179 19.143 -35.129 1.00 0.00 TIP3 H +ATOM 70992 OH2 TIP3 15576 -9.279 19.684 -44.126 1.00 0.00 TIP3 O +ATOM 70993 H1 TIP3 15576 -9.010 20.092 -44.974 1.00 0.00 TIP3 H +ATOM 70994 H2 TIP3 15576 -8.643 20.080 -43.512 1.00 0.00 TIP3 H +ATOM 70995 OH2 TIP3 15577 -11.537 31.766 -45.684 1.00 0.00 TIP3 O +ATOM 70996 H1 TIP3 15577 -12.242 32.208 -45.156 1.00 0.00 TIP3 H +ATOM 70997 H2 TIP3 15577 -10.985 32.511 -45.930 1.00 0.00 TIP3 H +ATOM 70998 OH2 TIP3 15578 -12.006 21.428 -43.345 1.00 0.00 TIP3 O +ATOM 70999 H1 TIP3 15578 -11.257 22.049 -43.259 1.00 0.00 TIP3 H +ATOM 71000 H2 TIP3 15578 -12.313 21.291 -42.426 1.00 0.00 TIP3 H +ATOM 71001 OH2 TIP3 15579 -11.437 22.404 -34.124 1.00 0.00 TIP3 O +ATOM 71002 H1 TIP3 15579 -11.398 23.043 -33.372 1.00 0.00 TIP3 H +ATOM 71003 H2 TIP3 15579 -10.639 21.860 -34.059 1.00 0.00 TIP3 H +ATOM 71004 OH2 TIP3 15580 -11.121 18.448 -42.450 1.00 0.00 TIP3 O +ATOM 71005 H1 TIP3 15580 -11.505 19.103 -41.844 1.00 0.00 TIP3 H +ATOM 71006 H2 TIP3 15580 -10.448 19.016 -42.902 1.00 0.00 TIP3 H +ATOM 71007 OH2 TIP3 15581 -14.293 32.915 -45.445 1.00 0.00 TIP3 O +ATOM 71008 H1 TIP3 15581 -14.009 33.742 -45.887 1.00 0.00 TIP3 H +ATOM 71009 H2 TIP3 15581 -14.339 33.169 -44.489 1.00 0.00 TIP3 H +ATOM 71010 OH2 TIP3 15582 -15.546 19.683 -45.723 1.00 0.00 TIP3 O +ATOM 71011 H1 TIP3 15582 -15.400 20.521 -45.255 1.00 0.00 TIP3 H +ATOM 71012 H2 TIP3 15582 -14.650 19.299 -45.530 1.00 0.00 TIP3 H +ATOM 71013 OH2 TIP3 15583 -5.275 20.368 -33.317 1.00 0.00 TIP3 O +ATOM 71014 H1 TIP3 15583 -6.208 20.668 -33.440 1.00 0.00 TIP3 H +ATOM 71015 H2 TIP3 15583 -5.003 20.275 -34.240 1.00 0.00 TIP3 H +ATOM 71016 OH2 TIP3 15584 -6.712 23.841 -39.810 1.00 0.00 TIP3 O +ATOM 71017 H1 TIP3 15584 -7.639 23.641 -39.632 1.00 0.00 TIP3 H +ATOM 71018 H2 TIP3 15584 -6.311 23.734 -38.915 1.00 0.00 TIP3 H +ATOM 71019 OH2 TIP3 15585 -17.260 30.042 -46.713 1.00 0.00 TIP3 O +ATOM 71020 H1 TIP3 15585 -16.566 30.616 -46.342 1.00 0.00 TIP3 H +ATOM 71021 H2 TIP3 15585 -16.731 29.559 -47.383 1.00 0.00 TIP3 H +ATOM 71022 OH2 TIP3 15586 -19.153 22.773 -47.588 1.00 0.00 TIP3 O +ATOM 71023 H1 TIP3 15586 -19.035 23.740 -47.447 1.00 0.00 TIP3 H +ATOM 71024 H2 TIP3 15586 -20.001 22.709 -48.043 1.00 0.00 TIP3 H +ATOM 71025 OH2 TIP3 15587 -5.680 33.430 -37.598 1.00 0.00 TIP3 O +ATOM 71026 H1 TIP3 15587 -5.635 34.067 -38.335 1.00 0.00 TIP3 H +ATOM 71027 H2 TIP3 15587 -4.718 33.307 -37.414 1.00 0.00 TIP3 H +ATOM 71028 OH2 TIP3 15588 -18.113 17.491 -38.776 1.00 0.00 TIP3 O +ATOM 71029 H1 TIP3 15588 -18.274 17.494 -39.745 1.00 0.00 TIP3 H +ATOM 71030 H2 TIP3 15588 -18.511 16.627 -38.535 1.00 0.00 TIP3 H +ATOM 71031 OH2 TIP3 15589 -19.123 31.489 -42.544 1.00 0.00 TIP3 O +ATOM 71032 H1 TIP3 15589 -19.943 31.797 -42.913 1.00 0.00 TIP3 H +ATOM 71033 H2 TIP3 15589 -18.567 31.756 -43.308 1.00 0.00 TIP3 H +ATOM 71034 OH2 TIP3 15590 -19.989 34.041 -31.412 1.00 0.00 TIP3 O +ATOM 71035 H1 TIP3 15590 -19.364 33.886 -30.679 1.00 0.00 TIP3 H +ATOM 71036 H2 TIP3 15590 -20.342 33.145 -31.561 1.00 0.00 TIP3 H +ATOM 71037 OH2 TIP3 15591 -15.236 32.978 -29.785 1.00 0.00 TIP3 O +ATOM 71038 H1 TIP3 15591 -14.471 32.472 -29.471 1.00 0.00 TIP3 H +ATOM 71039 H2 TIP3 15591 -15.294 32.700 -30.721 1.00 0.00 TIP3 H +ATOM 71040 OH2 TIP3 15592 -11.105 32.539 -48.428 1.00 0.00 TIP3 O +ATOM 71041 H1 TIP3 15592 -11.795 31.895 -48.135 1.00 0.00 TIP3 H +ATOM 71042 H2 TIP3 15592 -10.398 31.914 -48.645 1.00 0.00 TIP3 H +ATOM 71043 OH2 TIP3 15593 -9.079 31.562 -29.916 1.00 0.00 TIP3 O +ATOM 71044 H1 TIP3 15593 -9.185 30.725 -30.417 1.00 0.00 TIP3 H +ATOM 71045 H2 TIP3 15593 -8.155 31.669 -30.221 1.00 0.00 TIP3 H +ATOM 71046 OH2 TIP3 15594 -6.583 32.219 -48.204 1.00 0.00 TIP3 O +ATOM 71047 H1 TIP3 15594 -6.274 31.458 -47.677 1.00 0.00 TIP3 H +ATOM 71048 H2 TIP3 15594 -5.812 32.458 -48.738 1.00 0.00 TIP3 H +ATOM 71049 OH2 TIP3 15595 -20.068 27.867 -30.401 1.00 0.00 TIP3 O +ATOM 71050 H1 TIP3 15595 -19.904 26.935 -30.650 1.00 0.00 TIP3 H +ATOM 71051 H2 TIP3 15595 -20.807 28.083 -30.992 1.00 0.00 TIP3 H +ATOM 71052 OH2 TIP3 15596 -15.715 28.129 -48.425 1.00 0.00 TIP3 O +ATOM 71053 H1 TIP3 15596 -15.546 27.403 -47.799 1.00 0.00 TIP3 H +ATOM 71054 H2 TIP3 15596 -14.914 28.070 -48.981 1.00 0.00 TIP3 H +ATOM 71055 OH2 TIP3 15597 -13.334 27.845 -31.030 1.00 0.00 TIP3 O +ATOM 71056 H1 TIP3 15597 -13.699 28.151 -31.888 1.00 0.00 TIP3 H +ATOM 71057 H2 TIP3 15597 -13.292 26.864 -31.149 1.00 0.00 TIP3 H +ATOM 71058 OH2 TIP3 15598 -10.255 29.311 -48.604 1.00 0.00 TIP3 O +ATOM 71059 H1 TIP3 15598 -10.526 29.377 -47.670 1.00 0.00 TIP3 H +ATOM 71060 H2 TIP3 15598 -10.419 28.351 -48.764 1.00 0.00 TIP3 H +ATOM 71061 OH2 TIP3 15599 -7.635 27.673 -33.624 1.00 0.00 TIP3 O +ATOM 71062 H1 TIP3 15599 -6.841 28.253 -33.641 1.00 0.00 TIP3 H +ATOM 71063 H2 TIP3 15599 -8.325 28.357 -33.593 1.00 0.00 TIP3 H +ATOM 71064 OH2 TIP3 15600 -19.207 25.042 -30.890 1.00 0.00 TIP3 O +ATOM 71065 H1 TIP3 15600 -18.683 24.254 -31.081 1.00 0.00 TIP3 H +ATOM 71066 H2 TIP3 15600 -19.361 24.992 -29.937 1.00 0.00 TIP3 H +ATOM 71067 OH2 TIP3 15601 -14.530 26.241 -45.891 1.00 0.00 TIP3 O +ATOM 71068 H1 TIP3 15601 -14.996 25.631 -45.311 1.00 0.00 TIP3 H +ATOM 71069 H2 TIP3 15601 -14.132 25.624 -46.558 1.00 0.00 TIP3 H +ATOM 71070 OH2 TIP3 15602 -15.082 23.908 -33.580 1.00 0.00 TIP3 O +ATOM 71071 H1 TIP3 15602 -15.733 24.592 -33.344 1.00 0.00 TIP3 H +ATOM 71072 H2 TIP3 15602 -14.857 24.353 -34.431 1.00 0.00 TIP3 H +ATOM 71073 OH2 TIP3 15603 -13.271 24.621 -47.555 1.00 0.00 TIP3 O +ATOM 71074 H1 TIP3 15603 -13.576 24.361 -48.463 1.00 0.00 TIP3 H +ATOM 71075 H2 TIP3 15603 -12.304 24.476 -47.600 1.00 0.00 TIP3 H +ATOM 71076 OH2 TIP3 15604 -10.129 26.543 -30.307 1.00 0.00 TIP3 O +ATOM 71077 H1 TIP3 15604 -9.168 26.581 -30.413 1.00 0.00 TIP3 H +ATOM 71078 H2 TIP3 15604 -10.293 25.792 -29.721 1.00 0.00 TIP3 H +ATOM 71079 OH2 TIP3 15605 -4.128 26.744 -48.360 1.00 0.00 TIP3 O +ATOM 71080 H1 TIP3 15605 -4.264 26.389 -49.255 1.00 0.00 TIP3 H +ATOM 71081 H2 TIP3 15605 -4.015 27.711 -48.521 1.00 0.00 TIP3 H +ATOM 71082 OH2 TIP3 15606 -14.725 21.348 -32.634 1.00 0.00 TIP3 O +ATOM 71083 H1 TIP3 15606 -14.806 20.729 -33.380 1.00 0.00 TIP3 H +ATOM 71084 H2 TIP3 15606 -14.933 22.209 -33.074 1.00 0.00 TIP3 H +ATOM 71085 OH2 TIP3 15607 -14.354 19.750 -35.033 1.00 0.00 TIP3 O +ATOM 71086 H1 TIP3 15607 -13.937 20.268 -35.771 1.00 0.00 TIP3 H +ATOM 71087 H2 TIP3 15607 -15.282 19.692 -35.375 1.00 0.00 TIP3 H +ATOM 71088 OH2 TIP3 15608 -12.805 25.306 -34.765 1.00 0.00 TIP3 O +ATOM 71089 H1 TIP3 15608 -12.117 25.154 -35.412 1.00 0.00 TIP3 H +ATOM 71090 H2 TIP3 15608 -13.271 26.098 -35.116 1.00 0.00 TIP3 H +ATOM 71091 OH2 TIP3 15609 -8.470 22.983 -29.873 1.00 0.00 TIP3 O +ATOM 71092 H1 TIP3 15609 -8.199 22.051 -29.890 1.00 0.00 TIP3 H +ATOM 71093 H2 TIP3 15609 -7.620 23.453 -29.869 1.00 0.00 TIP3 H +ATOM 71094 OH2 TIP3 15610 -7.097 25.832 -31.625 1.00 0.00 TIP3 O +ATOM 71095 H1 TIP3 15610 -7.356 26.547 -32.260 1.00 0.00 TIP3 H +ATOM 71096 H2 TIP3 15610 -6.143 25.795 -31.851 1.00 0.00 TIP3 H +ATOM 71097 OH2 TIP3 15611 -16.294 22.608 -30.675 1.00 0.00 TIP3 O +ATOM 71098 H1 TIP3 15611 -17.108 22.065 -30.781 1.00 0.00 TIP3 H +ATOM 71099 H2 TIP3 15611 -15.707 22.257 -31.356 1.00 0.00 TIP3 H +ATOM 71100 OH2 TIP3 15612 -13.584 17.237 -34.751 1.00 0.00 TIP3 O +ATOM 71101 H1 TIP3 15612 -13.911 18.157 -34.852 1.00 0.00 TIP3 H +ATOM 71102 H2 TIP3 15612 -14.333 16.764 -35.163 1.00 0.00 TIP3 H +ATOM 71103 OH2 TIP3 15613 -12.322 21.462 -31.060 1.00 0.00 TIP3 O +ATOM 71104 H1 TIP3 15613 -12.627 21.248 -30.147 1.00 0.00 TIP3 H +ATOM 71105 H2 TIP3 15613 -13.174 21.366 -31.523 1.00 0.00 TIP3 H +ATOM 71106 OH2 TIP3 15614 -9.694 20.571 -31.955 1.00 0.00 TIP3 O +ATOM 71107 H1 TIP3 15614 -10.570 20.849 -31.643 1.00 0.00 TIP3 H +ATOM 71108 H2 TIP3 15614 -9.349 20.055 -31.186 1.00 0.00 TIP3 H +ATOM 71109 OH2 TIP3 15615 -8.087 19.324 -30.083 1.00 0.00 TIP3 O +ATOM 71110 H1 TIP3 15615 -8.100 18.340 -30.020 1.00 0.00 TIP3 H +ATOM 71111 H2 TIP3 15615 -8.285 19.555 -29.148 1.00 0.00 TIP3 H +ATOM 71112 OH2 TIP3 15616 -18.231 20.555 -30.905 1.00 0.00 TIP3 O +ATOM 71113 H1 TIP3 15616 -18.100 19.784 -31.479 1.00 0.00 TIP3 H +ATOM 71114 H2 TIP3 15616 -18.414 20.155 -30.038 1.00 0.00 TIP3 H +ATOM 71115 OH2 TIP3 15617 -13.633 16.668 -32.145 1.00 0.00 TIP3 O +ATOM 71116 H1 TIP3 15617 -12.905 16.068 -31.833 1.00 0.00 TIP3 H +ATOM 71117 H2 TIP3 15617 -13.557 16.612 -33.112 1.00 0.00 TIP3 H +ATOM 71118 OH2 TIP3 15618 -13.077 18.659 -30.083 1.00 0.00 TIP3 O +ATOM 71119 H1 TIP3 15618 -13.231 17.771 -30.484 1.00 0.00 TIP3 H +ATOM 71120 H2 TIP3 15618 -13.917 19.110 -29.998 1.00 0.00 TIP3 H +ATOM 71121 OH2 TIP3 15619 -13.602 35.196 -46.643 1.00 0.00 TIP3 O +ATOM 71122 H1 TIP3 15619 -12.630 35.199 -46.602 1.00 0.00 TIP3 H +ATOM 71123 H2 TIP3 15619 -13.713 35.723 -47.443 1.00 0.00 TIP3 H +ATOM 71124 OH2 TIP3 15620 -20.031 29.729 -47.109 1.00 0.00 TIP3 O +ATOM 71125 H1 TIP3 15620 -19.053 29.806 -47.020 1.00 0.00 TIP3 H +ATOM 71126 H2 TIP3 15620 -20.041 29.124 -47.886 1.00 0.00 TIP3 H +ATOM 71127 OH2 TIP3 15621 -21.083 35.090 -42.328 1.00 0.00 TIP3 O +ATOM 71128 H1 TIP3 15621 -22.006 34.980 -42.615 1.00 0.00 TIP3 H +ATOM 71129 H2 TIP3 15621 -20.975 34.646 -41.475 1.00 0.00 TIP3 H +ATOM 71130 OH2 TIP3 15622 -20.467 33.151 -40.314 1.00 0.00 TIP3 O +ATOM 71131 H1 TIP3 15622 -20.981 32.423 -39.955 1.00 0.00 TIP3 H +ATOM 71132 H2 TIP3 15622 -20.156 33.613 -39.493 1.00 0.00 TIP3 H +ATOM 71133 OH2 TIP3 15623 -2.899 34.748 -37.398 1.00 0.00 TIP3 O +ATOM 71134 H1 TIP3 15623 -2.881 34.091 -36.681 1.00 0.00 TIP3 H +ATOM 71135 H2 TIP3 15623 -2.009 34.632 -37.736 1.00 0.00 TIP3 H +ATOM 71136 OH2 TIP3 15624 -3.367 33.627 -34.306 1.00 0.00 TIP3 O +ATOM 71137 H1 TIP3 15624 -3.676 32.927 -34.935 1.00 0.00 TIP3 H +ATOM 71138 H2 TIP3 15624 -2.858 33.056 -33.718 1.00 0.00 TIP3 H +ATOM 71139 OH2 TIP3 15625 -4.840 29.283 -29.730 1.00 0.00 TIP3 O +ATOM 71140 H1 TIP3 15625 -5.806 29.363 -29.590 1.00 0.00 TIP3 H +ATOM 71141 H2 TIP3 15625 -4.517 30.148 -29.414 1.00 0.00 TIP3 H +ATOM 71142 OH2 TIP3 15626 -3.526 27.671 -44.420 1.00 0.00 TIP3 O +ATOM 71143 H1 TIP3 15626 -2.672 28.045 -44.134 1.00 0.00 TIP3 H +ATOM 71144 H2 TIP3 15626 -3.588 26.988 -43.720 1.00 0.00 TIP3 H +ATOM 71145 OH2 TIP3 15627 -3.302 25.502 -42.552 1.00 0.00 TIP3 O +ATOM 71146 H1 TIP3 15627 -4.043 25.187 -41.992 1.00 0.00 TIP3 H +ATOM 71147 H2 TIP3 15627 -2.705 26.003 -41.939 1.00 0.00 TIP3 H +ATOM 71148 OH2 TIP3 15628 -3.337 28.446 -37.393 1.00 0.00 TIP3 O +ATOM 71149 H1 TIP3 15628 -2.648 28.087 -37.969 1.00 0.00 TIP3 H +ATOM 71150 H2 TIP3 15628 -3.322 29.387 -37.644 1.00 0.00 TIP3 H +ATOM 71151 OH2 TIP3 15629 -5.345 31.061 -34.839 1.00 0.00 TIP3 O +ATOM 71152 H1 TIP3 15629 -5.791 31.860 -34.572 1.00 0.00 TIP3 H +ATOM 71153 H2 TIP3 15629 -5.370 31.042 -35.816 1.00 0.00 TIP3 H +ATOM 71154 OH2 TIP3 15630 -2.882 25.560 -46.092 1.00 0.00 TIP3 O +ATOM 71155 H1 TIP3 15630 -3.473 25.895 -46.794 1.00 0.00 TIP3 H +ATOM 71156 H2 TIP3 15630 -2.985 26.264 -45.417 1.00 0.00 TIP3 H +ATOM 71157 OH2 TIP3 15631 -4.535 22.798 -47.640 1.00 0.00 TIP3 O +ATOM 71158 H1 TIP3 15631 -4.436 23.449 -48.341 1.00 0.00 TIP3 H +ATOM 71159 H2 TIP3 15631 -4.708 21.960 -48.118 1.00 0.00 TIP3 H +ATOM 71160 OH2 TIP3 15632 -5.438 24.176 -41.957 1.00 0.00 TIP3 O +ATOM 71161 H1 TIP3 15632 -5.534 23.218 -41.942 1.00 0.00 TIP3 H +ATOM 71162 H2 TIP3 15632 -5.701 24.370 -41.022 1.00 0.00 TIP3 H +ATOM 71163 OH2 TIP3 15633 -20.407 26.512 -37.914 1.00 0.00 TIP3 O +ATOM 71164 H1 TIP3 15633 -20.223 26.223 -38.838 1.00 0.00 TIP3 H +ATOM 71165 H2 TIP3 15633 -19.618 26.087 -37.494 1.00 0.00 TIP3 H +ATOM 71166 OH2 TIP3 15634 -4.474 26.135 -32.164 1.00 0.00 TIP3 O +ATOM 71167 H1 TIP3 15634 -3.845 25.391 -32.096 1.00 0.00 TIP3 H +ATOM 71168 H2 TIP3 15634 -3.918 26.947 -32.214 1.00 0.00 TIP3 H +ATOM 71169 OH2 TIP3 15635 -2.976 24.022 -31.706 1.00 0.00 TIP3 O +ATOM 71170 H1 TIP3 15635 -3.893 23.665 -31.730 1.00 0.00 TIP3 H +ATOM 71171 H2 TIP3 15635 -2.451 23.203 -31.610 1.00 0.00 TIP3 H +ATOM 71172 OH2 TIP3 15636 -5.272 20.266 -48.465 1.00 0.00 TIP3 O +ATOM 71173 H1 TIP3 15636 -4.675 19.847 -47.815 1.00 0.00 TIP3 H +ATOM 71174 H2 TIP3 15636 -6.115 19.828 -48.296 1.00 0.00 TIP3 H +ATOM 71175 OH2 TIP3 15637 -5.754 21.820 -43.531 1.00 0.00 TIP3 O +ATOM 71176 H1 TIP3 15637 -5.440 20.906 -43.343 1.00 0.00 TIP3 H +ATOM 71177 H2 TIP3 15637 -4.910 22.217 -43.790 1.00 0.00 TIP3 H +ATOM 71178 OH2 TIP3 15638 -4.920 21.864 -37.911 1.00 0.00 TIP3 O +ATOM 71179 H1 TIP3 15638 -4.135 22.418 -38.099 1.00 0.00 TIP3 H +ATOM 71180 H2 TIP3 15638 -5.374 22.509 -37.332 1.00 0.00 TIP3 H +ATOM 71181 OH2 TIP3 15639 -4.876 23.106 -34.855 1.00 0.00 TIP3 O +ATOM 71182 H1 TIP3 15639 -5.844 23.256 -34.909 1.00 0.00 TIP3 H +ATOM 71183 H2 TIP3 15639 -4.674 23.825 -35.504 1.00 0.00 TIP3 H +ATOM 71184 OH2 TIP3 15640 -20.675 21.474 -31.882 1.00 0.00 TIP3 O +ATOM 71185 H1 TIP3 15640 -19.799 21.377 -31.459 1.00 0.00 TIP3 H +ATOM 71186 H2 TIP3 15640 -21.217 20.826 -31.381 1.00 0.00 TIP3 H +ATOM 71187 OH2 TIP3 15641 -2.599 17.232 -29.892 1.00 0.00 TIP3 O +ATOM 71188 H1 TIP3 15641 -2.373 16.487 -30.478 1.00 0.00 TIP3 H +ATOM 71189 H2 TIP3 15641 -2.614 17.981 -30.514 1.00 0.00 TIP3 H +ATOM 71190 OH2 TIP3 15642 -5.038 19.173 -43.406 1.00 0.00 TIP3 O +ATOM 71191 H1 TIP3 15642 -4.788 18.678 -42.592 1.00 0.00 TIP3 H +ATOM 71192 H2 TIP3 15642 -5.616 18.511 -43.845 1.00 0.00 TIP3 H +ATOM 71193 OH2 TIP3 15643 -19.547 19.871 -38.839 1.00 0.00 TIP3 O +ATOM 71194 H1 TIP3 15643 -19.088 19.046 -38.596 1.00 0.00 TIP3 H +ATOM 71195 H2 TIP3 15643 -18.945 20.544 -38.490 1.00 0.00 TIP3 H +ATOM 71196 OH2 TIP3 15644 -21.253 22.932 -37.802 1.00 0.00 TIP3 O +ATOM 71197 H1 TIP3 15644 -20.688 22.648 -38.549 1.00 0.00 TIP3 H +ATOM 71198 H2 TIP3 15644 -20.739 23.703 -37.510 1.00 0.00 TIP3 H +ATOM 71199 OH2 TIP3 15645 -3.217 19.260 -31.554 1.00 0.00 TIP3 O +ATOM 71200 H1 TIP3 15645 -4.149 19.537 -31.584 1.00 0.00 TIP3 H +ATOM 71201 H2 TIP3 15645 -3.196 18.681 -32.334 1.00 0.00 TIP3 H +ATOM 71202 OH2 TIP3 15646 -3.242 19.207 -46.919 1.00 0.00 TIP3 O +ATOM 71203 H1 TIP3 15646 -2.853 18.410 -47.321 1.00 0.00 TIP3 H +ATOM 71204 H2 TIP3 15646 -2.506 19.802 -46.714 1.00 0.00 TIP3 H +ATOM 71205 OH2 TIP3 15647 -20.847 19.229 -43.722 1.00 0.00 TIP3 O +ATOM 71206 H1 TIP3 15647 -21.801 19.272 -43.883 1.00 0.00 TIP3 H +ATOM 71207 H2 TIP3 15647 -20.474 19.651 -44.502 1.00 0.00 TIP3 H +ATOM 71208 OH2 TIP3 15648 -6.174 34.128 -41.782 1.00 0.00 TIP3 O +ATOM 71209 H1 TIP3 15648 -5.486 33.816 -42.400 1.00 0.00 TIP3 H +ATOM 71210 H2 TIP3 15648 -5.653 34.597 -41.114 1.00 0.00 TIP3 H +ATOM 71211 OH2 TIP3 15649 -20.949 17.805 -35.450 1.00 0.00 TIP3 O +ATOM 71212 H1 TIP3 15649 -21.614 17.608 -34.767 1.00 0.00 TIP3 H +ATOM 71213 H2 TIP3 15649 -21.410 18.471 -35.997 1.00 0.00 TIP3 H +ATOM 71214 OH2 TIP3 15650 -18.670 31.004 -31.302 1.00 0.00 TIP3 O +ATOM 71215 H1 TIP3 15650 -19.515 31.169 -31.752 1.00 0.00 TIP3 H +ATOM 71216 H2 TIP3 15650 -18.945 30.878 -30.394 1.00 0.00 TIP3 H +ATOM 71217 OH2 TIP3 15651 -15.855 32.022 -35.077 1.00 0.00 TIP3 O +ATOM 71218 H1 TIP3 15651 -16.061 32.961 -35.227 1.00 0.00 TIP3 H +ATOM 71219 H2 TIP3 15651 -14.903 32.063 -35.310 1.00 0.00 TIP3 H +ATOM 71220 OH2 TIP3 15652 -11.485 33.446 -32.125 1.00 0.00 TIP3 O +ATOM 71221 H1 TIP3 15652 -11.368 33.092 -31.211 1.00 0.00 TIP3 H +ATOM 71222 H2 TIP3 15652 -10.580 33.758 -32.349 1.00 0.00 TIP3 H +ATOM 71223 OH2 TIP3 15653 -9.213 34.763 -32.803 1.00 0.00 TIP3 O +ATOM 71224 H1 TIP3 15653 -8.468 34.182 -33.046 1.00 0.00 TIP3 H +ATOM 71225 H2 TIP3 15653 -8.852 35.139 -31.975 1.00 0.00 TIP3 H +ATOM 71226 OH2 TIP3 15654 -4.177 17.278 -33.639 1.00 0.00 TIP3 O +ATOM 71227 H1 TIP3 15654 -4.969 17.627 -34.087 1.00 0.00 TIP3 H +ATOM 71228 H2 TIP3 15654 -4.013 16.455 -34.159 1.00 0.00 TIP3 H +ATOM 71229 OH2 TIP3 15655 -18.445 35.172 -35.038 1.00 0.00 TIP3 O +ATOM 71230 H1 TIP3 15655 -19.122 35.770 -35.390 1.00 0.00 TIP3 H +ATOM 71231 H2 TIP3 15655 -18.670 35.144 -34.097 1.00 0.00 TIP3 H +ATOM 71232 OH2 TIP3 15656 -15.934 34.788 -35.947 1.00 0.00 TIP3 O +ATOM 71233 H1 TIP3 15656 -16.815 34.979 -35.550 1.00 0.00 TIP3 H +ATOM 71234 H2 TIP3 15656 -15.963 35.369 -36.722 1.00 0.00 TIP3 H +ATOM 71235 OH2 TIP3 15657 -11.223 34.746 -36.787 1.00 0.00 TIP3 O +ATOM 71236 H1 TIP3 15657 -11.662 35.340 -37.421 1.00 0.00 TIP3 H +ATOM 71237 H2 TIP3 15657 -11.032 35.357 -36.039 1.00 0.00 TIP3 H +ATOM 71238 OH2 TIP3 15658 -8.972 33.495 -35.688 1.00 0.00 TIP3 O +ATOM 71239 H1 TIP3 15658 -9.764 33.834 -36.138 1.00 0.00 TIP3 H +ATOM 71240 H2 TIP3 15658 -8.392 34.273 -35.779 1.00 0.00 TIP3 H +ATOM 71241 OH2 TIP3 15659 -6.461 35.180 -35.601 1.00 0.00 TIP3 O +ATOM 71242 H1 TIP3 15659 -6.364 36.132 -35.813 1.00 0.00 TIP3 H +ATOM 71243 H2 TIP3 15659 -6.132 34.745 -36.420 1.00 0.00 TIP3 H +ATOM 71244 OH2 TIP3 15660 -18.983 33.773 -38.123 1.00 0.00 TIP3 O +ATOM 71245 H1 TIP3 15660 -19.021 33.489 -37.182 1.00 0.00 TIP3 H +ATOM 71246 H2 TIP3 15660 -18.052 33.576 -38.375 1.00 0.00 TIP3 H +ATOM 71247 OH2 TIP3 15661 -16.915 32.540 -39.388 1.00 0.00 TIP3 O +ATOM 71248 H1 TIP3 15661 -16.813 31.605 -39.151 1.00 0.00 TIP3 H +ATOM 71249 H2 TIP3 15661 -16.012 32.833 -39.088 1.00 0.00 TIP3 H +ATOM 71250 OH2 TIP3 15662 -14.377 33.047 -38.493 1.00 0.00 TIP3 O +ATOM 71251 H1 TIP3 15662 -14.059 32.177 -38.799 1.00 0.00 TIP3 H +ATOM 71252 H2 TIP3 15662 -14.180 33.026 -37.543 1.00 0.00 TIP3 H +ATOM 71253 OH2 TIP3 15663 -10.787 18.737 -39.404 1.00 0.00 TIP3 O +ATOM 71254 H1 TIP3 15663 -11.467 18.105 -39.117 1.00 0.00 TIP3 H +ATOM 71255 H2 TIP3 15663 -10.237 18.194 -39.979 1.00 0.00 TIP3 H +ATOM 71256 OH2 TIP3 15664 -5.683 16.824 -39.239 1.00 0.00 TIP3 O +ATOM 71257 H1 TIP3 15664 -5.060 17.357 -39.796 1.00 0.00 TIP3 H +ATOM 71258 H2 TIP3 15664 -6.547 17.102 -39.607 1.00 0.00 TIP3 H +ATOM 71259 OH2 TIP3 15665 -4.219 18.045 -41.114 1.00 0.00 TIP3 O +ATOM 71260 H1 TIP3 15665 -3.500 17.440 -41.435 1.00 0.00 TIP3 H +ATOM 71261 H2 TIP3 15665 -3.601 18.767 -40.907 1.00 0.00 TIP3 H +ATOM 71262 OH2 TIP3 15666 -18.420 17.352 -41.530 1.00 0.00 TIP3 O +ATOM 71263 H1 TIP3 15666 -19.202 17.199 -42.098 1.00 0.00 TIP3 H +ATOM 71264 H2 TIP3 15666 -17.975 16.487 -41.615 1.00 0.00 TIP3 H +ATOM 71265 OH2 TIP3 15667 -19.594 17.152 -45.850 1.00 0.00 TIP3 O +ATOM 71266 H1 TIP3 15667 -19.167 17.833 -46.393 1.00 0.00 TIP3 H +ATOM 71267 H2 TIP3 15667 -20.223 17.664 -45.314 1.00 0.00 TIP3 H +ATOM 71268 OH2 TIP3 15668 -14.009 17.290 -41.752 1.00 0.00 TIP3 O +ATOM 71269 H1 TIP3 15668 -13.104 17.622 -41.892 1.00 0.00 TIP3 H +ATOM 71270 H2 TIP3 15668 -13.974 17.059 -40.827 1.00 0.00 TIP3 H +ATOM 71271 OH2 TIP3 15669 -8.235 17.322 -40.132 1.00 0.00 TIP3 O +ATOM 71272 H1 TIP3 15669 -8.322 17.445 -41.090 1.00 0.00 TIP3 H +ATOM 71273 H2 TIP3 15669 -8.613 16.416 -40.016 1.00 0.00 TIP3 H +ATOM 71274 OH2 TIP3 15670 -7.111 17.721 -44.400 1.00 0.00 TIP3 O +ATOM 71275 H1 TIP3 15670 -7.966 18.033 -44.711 1.00 0.00 TIP3 H +ATOM 71276 H2 TIP3 15670 -7.241 16.749 -44.302 1.00 0.00 TIP3 H +ATOM 71277 OH2 TIP3 15671 -19.864 33.084 -44.648 1.00 0.00 TIP3 O +ATOM 71278 H1 TIP3 15671 -20.326 33.025 -45.506 1.00 0.00 TIP3 H +ATOM 71279 H2 TIP3 15671 -19.647 34.040 -44.716 1.00 0.00 TIP3 H +ATOM 71280 OH2 TIP3 15672 -17.815 19.106 -47.264 1.00 0.00 TIP3 O +ATOM 71281 H1 TIP3 15672 -17.374 18.497 -47.887 1.00 0.00 TIP3 H +ATOM 71282 H2 TIP3 15672 -17.071 19.252 -46.655 1.00 0.00 TIP3 H +ATOM 71283 OH2 TIP3 15673 -12.925 19.343 -44.898 1.00 0.00 TIP3 O +ATOM 71284 H1 TIP3 15673 -12.569 18.738 -44.222 1.00 0.00 TIP3 H +ATOM 71285 H2 TIP3 15673 -12.673 20.189 -44.477 1.00 0.00 TIP3 H +ATOM 71286 OH2 TIP3 15674 -10.869 34.413 -46.521 1.00 0.00 TIP3 O +ATOM 71287 H1 TIP3 15674 -9.917 34.530 -46.677 1.00 0.00 TIP3 H +ATOM 71288 H2 TIP3 15674 -11.080 33.818 -47.269 1.00 0.00 TIP3 H +ATOM 71289 OH2 TIP3 15675 -4.194 33.849 -43.732 1.00 0.00 TIP3 O +ATOM 71290 H1 TIP3 15675 -4.380 33.074 -44.310 1.00 0.00 TIP3 H +ATOM 71291 H2 TIP3 15675 -4.244 34.593 -44.375 1.00 0.00 TIP3 H +ATOM 71292 OH2 TIP3 15676 -18.545 17.918 -32.074 1.00 0.00 TIP3 O +ATOM 71293 H1 TIP3 15676 -18.967 17.097 -31.751 1.00 0.00 TIP3 H +ATOM 71294 H2 TIP3 15676 -17.644 17.838 -31.685 1.00 0.00 TIP3 H +ATOM 71295 OH2 TIP3 15677 -16.501 17.306 -30.455 1.00 0.00 TIP3 O +ATOM 71296 H1 TIP3 15677 -15.618 16.953 -30.671 1.00 0.00 TIP3 H +ATOM 71297 H2 TIP3 15677 -16.898 16.507 -30.050 1.00 0.00 TIP3 H +ATOM 71298 OH2 TIP3 15678 -18.005 34.008 -47.871 1.00 0.00 TIP3 O +ATOM 71299 H1 TIP3 15678 -18.203 34.344 -46.987 1.00 0.00 TIP3 H +ATOM 71300 H2 TIP3 15678 -17.180 33.503 -47.719 1.00 0.00 TIP3 H +ATOM 71301 OH2 TIP3 15679 -8.148 16.645 -30.342 1.00 0.00 TIP3 O +ATOM 71302 H1 TIP3 15679 -8.168 16.172 -29.479 1.00 0.00 TIP3 H +ATOM 71303 H2 TIP3 15679 -7.224 16.545 -30.616 1.00 0.00 TIP3 H +ATOM 71304 OH2 TIP3 15680 -4.825 32.713 -31.704 1.00 0.00 TIP3 O +ATOM 71305 H1 TIP3 15680 -5.647 32.371 -32.150 1.00 0.00 TIP3 H +ATOM 71306 H2 TIP3 15680 -5.118 33.610 -31.500 1.00 0.00 TIP3 H +ATOM 71307 OH2 TIP3 15681 9.547 26.530 -41.718 1.00 0.00 TIP3 O +ATOM 71308 H1 TIP3 15681 9.484 27.510 -41.707 1.00 0.00 TIP3 H +ATOM 71309 H2 TIP3 15681 8.805 26.296 -42.304 1.00 0.00 TIP3 H +ATOM 71310 OH2 TIP3 15682 8.404 25.725 -38.200 1.00 0.00 TIP3 O +ATOM 71311 H1 TIP3 15682 8.400 25.094 -37.467 1.00 0.00 TIP3 H +ATOM 71312 H2 TIP3 15682 7.982 25.223 -38.923 1.00 0.00 TIP3 H +ATOM 71313 OH2 TIP3 15683 0.688 25.402 -36.581 1.00 0.00 TIP3 O +ATOM 71314 H1 TIP3 15683 0.878 24.690 -35.938 1.00 0.00 TIP3 H +ATOM 71315 H2 TIP3 15683 1.523 25.860 -36.480 1.00 0.00 TIP3 H +ATOM 71316 OH2 TIP3 15684 12.019 28.721 -39.897 1.00 0.00 TIP3 O +ATOM 71317 H1 TIP3 15684 11.620 27.992 -39.417 1.00 0.00 TIP3 H +ATOM 71318 H2 TIP3 15684 12.084 29.402 -39.205 1.00 0.00 TIP3 H +ATOM 71319 OH2 TIP3 15685 1.676 29.960 -38.193 1.00 0.00 TIP3 O +ATOM 71320 H1 TIP3 15685 1.302 29.208 -38.700 1.00 0.00 TIP3 H +ATOM 71321 H2 TIP3 15685 2.634 29.837 -38.339 1.00 0.00 TIP3 H +ATOM 71322 OH2 TIP3 15686 -1.630 23.434 -42.741 1.00 0.00 TIP3 O +ATOM 71323 H1 TIP3 15686 -2.127 24.280 -42.743 1.00 0.00 TIP3 H +ATOM 71324 H2 TIP3 15686 -2.287 22.864 -43.163 1.00 0.00 TIP3 H +ATOM 71325 OH2 TIP3 15687 -0.749 25.484 -40.164 1.00 0.00 TIP3 O +ATOM 71326 H1 TIP3 15687 -0.591 24.528 -40.137 1.00 0.00 TIP3 H +ATOM 71327 H2 TIP3 15687 -0.528 25.819 -41.062 1.00 0.00 TIP3 H +ATOM 71328 OH2 TIP3 15688 9.137 33.865 -39.679 1.00 0.00 TIP3 O +ATOM 71329 H1 TIP3 15688 9.805 33.213 -39.995 1.00 0.00 TIP3 H +ATOM 71330 H2 TIP3 15688 8.924 33.486 -38.829 1.00 0.00 TIP3 H +ATOM 71331 OH2 TIP3 15689 6.737 28.117 -37.668 1.00 0.00 TIP3 O +ATOM 71332 H1 TIP3 15689 7.065 27.547 -38.385 1.00 0.00 TIP3 H +ATOM 71333 H2 TIP3 15689 7.585 28.319 -37.226 1.00 0.00 TIP3 H +ATOM 71334 OH2 TIP3 15690 15.292 19.821 -37.075 1.00 0.00 TIP3 O +ATOM 71335 H1 TIP3 15690 15.550 20.340 -36.284 1.00 0.00 TIP3 H +ATOM 71336 H2 TIP3 15690 15.916 20.198 -37.712 1.00 0.00 TIP3 H +ATOM 71337 OH2 TIP3 15691 9.948 22.615 -37.360 1.00 0.00 TIP3 O +ATOM 71338 H1 TIP3 15691 10.098 21.654 -37.365 1.00 0.00 TIP3 H +ATOM 71339 H2 TIP3 15691 9.830 22.761 -38.317 1.00 0.00 TIP3 H +ATOM 71340 OH2 TIP3 15692 3.024 20.728 -40.206 1.00 0.00 TIP3 O +ATOM 71341 H1 TIP3 15692 3.129 21.538 -40.743 1.00 0.00 TIP3 H +ATOM 71342 H2 TIP3 15692 2.629 20.132 -40.886 1.00 0.00 TIP3 H +ATOM 71343 OH2 TIP3 15693 10.751 20.783 -41.832 1.00 0.00 TIP3 O +ATOM 71344 H1 TIP3 15693 11.390 20.476 -41.149 1.00 0.00 TIP3 H +ATOM 71345 H2 TIP3 15693 11.313 21.391 -42.339 1.00 0.00 TIP3 H +ATOM 71346 OH2 TIP3 15694 -0.278 23.029 -39.460 1.00 0.00 TIP3 O +ATOM 71347 H1 TIP3 15694 0.390 22.490 -39.018 1.00 0.00 TIP3 H +ATOM 71348 H2 TIP3 15694 -0.199 22.753 -40.391 1.00 0.00 TIP3 H +ATOM 71349 OH2 TIP3 15695 4.735 24.695 -40.050 1.00 0.00 TIP3 O +ATOM 71350 H1 TIP3 15695 5.475 24.137 -39.753 1.00 0.00 TIP3 H +ATOM 71351 H2 TIP3 15695 4.300 24.068 -40.660 1.00 0.00 TIP3 H +ATOM 71352 OH2 TIP3 15696 15.932 21.072 -34.801 1.00 0.00 TIP3 O +ATOM 71353 H1 TIP3 15696 15.653 21.956 -35.095 1.00 0.00 TIP3 H +ATOM 71354 H2 TIP3 15696 16.040 21.096 -33.836 1.00 0.00 TIP3 H +ATOM 71355 OH2 TIP3 15697 1.979 19.636 -36.170 1.00 0.00 TIP3 O +ATOM 71356 H1 TIP3 15697 1.646 20.157 -36.935 1.00 0.00 TIP3 H +ATOM 71357 H2 TIP3 15697 1.295 19.829 -35.493 1.00 0.00 TIP3 H +ATOM 71358 OH2 TIP3 15698 9.193 29.082 -42.618 1.00 0.00 TIP3 O +ATOM 71359 H1 TIP3 15698 8.983 28.833 -43.535 1.00 0.00 TIP3 H +ATOM 71360 H2 TIP3 15698 8.916 30.024 -42.573 1.00 0.00 TIP3 H +ATOM 71361 OH2 TIP3 15699 4.371 27.333 -36.026 1.00 0.00 TIP3 O +ATOM 71362 H1 TIP3 15699 3.916 28.011 -35.502 1.00 0.00 TIP3 H +ATOM 71363 H2 TIP3 15699 5.189 27.815 -36.262 1.00 0.00 TIP3 H +ATOM 71364 OH2 TIP3 15700 12.596 20.132 -39.870 1.00 0.00 TIP3 O +ATOM 71365 H1 TIP3 15700 12.361 19.389 -39.310 1.00 0.00 TIP3 H +ATOM 71366 H2 TIP3 15700 13.267 20.578 -39.325 1.00 0.00 TIP3 H +ATOM 71367 OH2 TIP3 15701 1.560 21.464 -38.109 1.00 0.00 TIP3 O +ATOM 71368 H1 TIP3 15701 2.218 22.135 -37.828 1.00 0.00 TIP3 H +ATOM 71369 H2 TIP3 15701 2.031 21.056 -38.881 1.00 0.00 TIP3 H +ATOM 71370 OH2 TIP3 15702 2.959 29.377 -34.994 1.00 0.00 TIP3 O +ATOM 71371 H1 TIP3 15702 2.914 30.313 -35.302 1.00 0.00 TIP3 H +ATOM 71372 H2 TIP3 15702 2.091 29.308 -34.503 1.00 0.00 TIP3 H +ATOM 71373 OH2 TIP3 15703 -0.749 29.070 -44.617 1.00 0.00 TIP3 O +ATOM 71374 H1 TIP3 15703 -1.330 29.393 -45.314 1.00 0.00 TIP3 H +ATOM 71375 H2 TIP3 15703 -0.995 29.562 -43.810 1.00 0.00 TIP3 H +ATOM 71376 OH2 TIP3 15704 12.577 30.566 -37.522 1.00 0.00 TIP3 O +ATOM 71377 H1 TIP3 15704 11.604 30.668 -37.463 1.00 0.00 TIP3 H +ATOM 71378 H2 TIP3 15704 12.847 31.467 -37.787 1.00 0.00 TIP3 H +ATOM 71379 OH2 TIP3 15705 12.917 19.019 -36.018 1.00 0.00 TIP3 O +ATOM 71380 H1 TIP3 15705 12.131 19.443 -36.396 1.00 0.00 TIP3 H +ATOM 71381 H2 TIP3 15705 13.602 19.227 -36.693 1.00 0.00 TIP3 H +ATOM 71382 OH2 TIP3 15706 5.860 16.959 -38.694 1.00 0.00 TIP3 O +ATOM 71383 H1 TIP3 15706 5.654 16.011 -38.814 1.00 0.00 TIP3 H +ATOM 71384 H2 TIP3 15706 4.990 17.284 -38.376 1.00 0.00 TIP3 H +ATOM 71385 OH2 TIP3 15707 10.847 32.354 -40.986 1.00 0.00 TIP3 O +ATOM 71386 H1 TIP3 15707 11.253 31.618 -41.492 1.00 0.00 TIP3 H +ATOM 71387 H2 TIP3 15707 11.350 33.124 -41.337 1.00 0.00 TIP3 H +ATOM 71388 OH2 TIP3 15708 12.074 30.260 -42.443 1.00 0.00 TIP3 O +ATOM 71389 H1 TIP3 15708 11.761 29.578 -43.058 1.00 0.00 TIP3 H +ATOM 71390 H2 TIP3 15708 12.095 29.759 -41.608 1.00 0.00 TIP3 H +ATOM 71391 OH2 TIP3 15709 13.618 28.926 -33.954 1.00 0.00 TIP3 O +ATOM 71392 H1 TIP3 15709 13.798 28.250 -34.641 1.00 0.00 TIP3 H +ATOM 71393 H2 TIP3 15709 13.928 29.726 -34.418 1.00 0.00 TIP3 H +ATOM 71394 OH2 TIP3 15710 8.196 25.783 -44.175 1.00 0.00 TIP3 O +ATOM 71395 H1 TIP3 15710 7.496 26.291 -44.628 1.00 0.00 TIP3 H +ATOM 71396 H2 TIP3 15710 8.884 25.807 -44.866 1.00 0.00 TIP3 H +ATOM 71397 OH2 TIP3 15711 8.309 23.778 -46.715 1.00 0.00 TIP3 O +ATOM 71398 H1 TIP3 15711 9.060 24.343 -46.473 1.00 0.00 TIP3 H +ATOM 71399 H2 TIP3 15711 8.555 23.661 -47.638 1.00 0.00 TIP3 H +ATOM 71400 OH2 TIP3 15712 15.596 25.201 -35.889 1.00 0.00 TIP3 O +ATOM 71401 H1 TIP3 15712 14.938 25.931 -35.899 1.00 0.00 TIP3 H +ATOM 71402 H2 TIP3 15712 16.100 25.446 -36.696 1.00 0.00 TIP3 H +ATOM 71403 OH2 TIP3 15713 11.690 25.959 -43.252 1.00 0.00 TIP3 O +ATOM 71404 H1 TIP3 15713 10.920 26.188 -42.678 1.00 0.00 TIP3 H +ATOM 71405 H2 TIP3 15713 12.140 25.280 -42.720 1.00 0.00 TIP3 H +ATOM 71406 OH2 TIP3 15714 11.656 24.127 -34.123 1.00 0.00 TIP3 O +ATOM 71407 H1 TIP3 15714 11.545 24.957 -33.626 1.00 0.00 TIP3 H +ATOM 71408 H2 TIP3 15714 10.983 24.329 -34.814 1.00 0.00 TIP3 H +ATOM 71409 OH2 TIP3 15715 3.264 26.615 -41.348 1.00 0.00 TIP3 O +ATOM 71410 H1 TIP3 15715 2.907 26.255 -42.197 1.00 0.00 TIP3 H +ATOM 71411 H2 TIP3 15715 3.853 25.896 -41.032 1.00 0.00 TIP3 H +ATOM 71412 OH2 TIP3 15716 4.501 29.907 -38.624 1.00 0.00 TIP3 O +ATOM 71413 H1 TIP3 15716 4.585 29.539 -39.518 1.00 0.00 TIP3 H +ATOM 71414 H2 TIP3 15716 5.356 29.650 -38.236 1.00 0.00 TIP3 H +ATOM 71415 OH2 TIP3 15717 3.484 25.394 -37.643 1.00 0.00 TIP3 O +ATOM 71416 H1 TIP3 15717 4.031 25.387 -38.469 1.00 0.00 TIP3 H +ATOM 71417 H2 TIP3 15717 4.007 26.001 -37.078 1.00 0.00 TIP3 H +ATOM 71418 OH2 TIP3 15718 10.005 30.967 -36.958 1.00 0.00 TIP3 O +ATOM 71419 H1 TIP3 15718 9.647 31.596 -36.331 1.00 0.00 TIP3 H +ATOM 71420 H2 TIP3 15718 9.764 30.085 -36.584 1.00 0.00 TIP3 H +ATOM 71421 OH2 TIP3 15719 4.609 29.849 -32.959 1.00 0.00 TIP3 O +ATOM 71422 H1 TIP3 15719 4.099 30.508 -32.430 1.00 0.00 TIP3 H +ATOM 71423 H2 TIP3 15719 3.944 29.632 -33.650 1.00 0.00 TIP3 H +ATOM 71424 OH2 TIP3 15720 10.531 25.228 -45.619 1.00 0.00 TIP3 O +ATOM 71425 H1 TIP3 15720 11.079 25.374 -44.814 1.00 0.00 TIP3 H +ATOM 71426 H2 TIP3 15720 11.022 25.661 -46.355 1.00 0.00 TIP3 H +ATOM 71427 OH2 TIP3 15721 1.441 26.099 -33.995 1.00 0.00 TIP3 O +ATOM 71428 H1 TIP3 15721 1.563 26.597 -33.163 1.00 0.00 TIP3 H +ATOM 71429 H2 TIP3 15721 0.476 25.991 -33.967 1.00 0.00 TIP3 H +ATOM 71430 OH2 TIP3 15722 8.213 31.879 -42.123 1.00 0.00 TIP3 O +ATOM 71431 H1 TIP3 15722 8.637 32.195 -41.317 1.00 0.00 TIP3 H +ATOM 71432 H2 TIP3 15722 7.673 32.634 -42.386 1.00 0.00 TIP3 H +ATOM 71433 OH2 TIP3 15723 2.795 31.754 -32.260 1.00 0.00 TIP3 O +ATOM 71434 H1 TIP3 15723 2.693 31.750 -33.227 1.00 0.00 TIP3 H +ATOM 71435 H2 TIP3 15723 1.869 31.665 -31.960 1.00 0.00 TIP3 H +ATOM 71436 OH2 TIP3 15724 14.261 16.878 -45.634 1.00 0.00 TIP3 O +ATOM 71437 H1 TIP3 15724 13.295 16.965 -45.468 1.00 0.00 TIP3 H +ATOM 71438 H2 TIP3 15724 14.443 17.703 -46.124 1.00 0.00 TIP3 H +ATOM 71439 OH2 TIP3 15725 2.237 25.571 -43.795 1.00 0.00 TIP3 O +ATOM 71440 H1 TIP3 15725 1.885 26.405 -44.177 1.00 0.00 TIP3 H +ATOM 71441 H2 TIP3 15725 1.505 24.966 -43.928 1.00 0.00 TIP3 H +ATOM 71442 OH2 TIP3 15726 15.351 31.240 -47.341 1.00 0.00 TIP3 O +ATOM 71443 H1 TIP3 15726 15.549 32.179 -47.169 1.00 0.00 TIP3 H +ATOM 71444 H2 TIP3 15726 16.260 30.888 -47.310 1.00 0.00 TIP3 H +ATOM 71445 OH2 TIP3 15727 -1.589 28.037 -34.814 1.00 0.00 TIP3 O +ATOM 71446 H1 TIP3 15727 -2.162 28.075 -35.610 1.00 0.00 TIP3 H +ATOM 71447 H2 TIP3 15727 -1.686 27.084 -34.647 1.00 0.00 TIP3 H +ATOM 71448 OH2 TIP3 15728 -1.417 30.646 -38.572 1.00 0.00 TIP3 O +ATOM 71449 H1 TIP3 15728 -0.588 30.682 -38.106 1.00 0.00 TIP3 H +ATOM 71450 H2 TIP3 15728 -1.984 31.200 -37.976 1.00 0.00 TIP3 H +ATOM 71451 OH2 TIP3 15729 16.280 31.430 -32.429 1.00 0.00 TIP3 O +ATOM 71452 H1 TIP3 15729 16.140 30.476 -32.375 1.00 0.00 TIP3 H +ATOM 71453 H2 TIP3 15729 15.477 31.781 -32.000 1.00 0.00 TIP3 H +ATOM 71454 OH2 TIP3 15730 7.170 31.064 -33.457 1.00 0.00 TIP3 O +ATOM 71455 H1 TIP3 15730 7.039 31.895 -32.953 1.00 0.00 TIP3 H +ATOM 71456 H2 TIP3 15730 6.300 30.622 -33.309 1.00 0.00 TIP3 H +ATOM 71457 OH2 TIP3 15731 7.709 34.774 -43.741 1.00 0.00 TIP3 O +ATOM 71458 H1 TIP3 15731 7.583 34.718 -44.703 1.00 0.00 TIP3 H +ATOM 71459 H2 TIP3 15731 7.685 35.731 -43.556 1.00 0.00 TIP3 H +ATOM 71460 OH2 TIP3 15732 1.340 33.656 -41.888 1.00 0.00 TIP3 O +ATOM 71461 H1 TIP3 15732 1.478 33.253 -41.003 1.00 0.00 TIP3 H +ATOM 71462 H2 TIP3 15732 0.495 33.216 -42.126 1.00 0.00 TIP3 H +ATOM 71463 OH2 TIP3 15733 10.764 34.000 -46.755 1.00 0.00 TIP3 O +ATOM 71464 H1 TIP3 15733 11.241 33.247 -47.171 1.00 0.00 TIP3 H +ATOM 71465 H2 TIP3 15733 10.803 33.763 -45.804 1.00 0.00 TIP3 H +ATOM 71466 OH2 TIP3 15734 10.453 33.921 -43.993 1.00 0.00 TIP3 O +ATOM 71467 H1 TIP3 15734 9.500 34.044 -43.805 1.00 0.00 TIP3 H +ATOM 71468 H2 TIP3 15734 10.659 33.189 -43.393 1.00 0.00 TIP3 H +ATOM 71469 OH2 TIP3 15735 13.249 23.035 -31.577 1.00 0.00 TIP3 O +ATOM 71470 H1 TIP3 15735 12.758 23.506 -32.289 1.00 0.00 TIP3 H +ATOM 71471 H2 TIP3 15735 13.167 22.096 -31.797 1.00 0.00 TIP3 H +ATOM 71472 OH2 TIP3 15736 0.630 29.321 -33.913 1.00 0.00 TIP3 O +ATOM 71473 H1 TIP3 15736 0.751 29.036 -32.979 1.00 0.00 TIP3 H +ATOM 71474 H2 TIP3 15736 -0.303 29.064 -34.088 1.00 0.00 TIP3 H +ATOM 71475 OH2 TIP3 15737 3.295 17.866 -37.928 1.00 0.00 TIP3 O +ATOM 71476 H1 TIP3 15737 2.409 17.707 -38.337 1.00 0.00 TIP3 H +ATOM 71477 H2 TIP3 15737 3.100 18.696 -37.465 1.00 0.00 TIP3 H +ATOM 71478 OH2 TIP3 15738 7.923 17.499 -34.593 1.00 0.00 TIP3 O +ATOM 71479 H1 TIP3 15738 8.301 17.085 -33.795 1.00 0.00 TIP3 H +ATOM 71480 H2 TIP3 15738 6.948 17.426 -34.432 1.00 0.00 TIP3 H +ATOM 71481 OH2 TIP3 15739 11.274 21.472 -33.630 1.00 0.00 TIP3 O +ATOM 71482 H1 TIP3 15739 10.608 21.140 -32.966 1.00 0.00 TIP3 H +ATOM 71483 H2 TIP3 15739 10.906 22.318 -33.936 1.00 0.00 TIP3 H +ATOM 71484 OH2 TIP3 15740 12.002 26.243 -47.682 1.00 0.00 TIP3 O +ATOM 71485 H1 TIP3 15740 11.876 26.013 -48.629 1.00 0.00 TIP3 H +ATOM 71486 H2 TIP3 15740 12.852 26.698 -47.735 1.00 0.00 TIP3 H +ATOM 71487 OH2 TIP3 15741 7.502 20.135 -47.289 1.00 0.00 TIP3 O +ATOM 71488 H1 TIP3 15741 7.241 20.049 -46.360 1.00 0.00 TIP3 H +ATOM 71489 H2 TIP3 15741 7.253 19.244 -47.597 1.00 0.00 TIP3 H +ATOM 71490 OH2 TIP3 15742 3.366 22.863 -36.650 1.00 0.00 TIP3 O +ATOM 71491 H1 TIP3 15742 2.636 22.846 -36.012 1.00 0.00 TIP3 H +ATOM 71492 H2 TIP3 15742 3.301 23.732 -37.092 1.00 0.00 TIP3 H +ATOM 71493 OH2 TIP3 15743 3.344 22.895 -41.807 1.00 0.00 TIP3 O +ATOM 71494 H1 TIP3 15743 2.388 22.711 -41.929 1.00 0.00 TIP3 H +ATOM 71495 H2 TIP3 15743 3.688 22.659 -42.696 1.00 0.00 TIP3 H +ATOM 71496 OH2 TIP3 15744 8.868 23.475 -43.055 1.00 0.00 TIP3 O +ATOM 71497 H1 TIP3 15744 8.467 24.291 -43.441 1.00 0.00 TIP3 H +ATOM 71498 H2 TIP3 15744 9.505 23.275 -43.768 1.00 0.00 TIP3 H +ATOM 71499 OH2 TIP3 15745 7.901 23.703 -31.643 1.00 0.00 TIP3 O +ATOM 71500 H1 TIP3 15745 7.394 22.908 -31.346 1.00 0.00 TIP3 H +ATOM 71501 H2 TIP3 15745 8.737 23.571 -31.163 1.00 0.00 TIP3 H +ATOM 71502 OH2 TIP3 15746 9.879 22.970 -40.199 1.00 0.00 TIP3 O +ATOM 71503 H1 TIP3 15746 9.577 23.528 -40.939 1.00 0.00 TIP3 H +ATOM 71504 H2 TIP3 15746 9.962 22.118 -40.662 1.00 0.00 TIP3 H +ATOM 71505 OH2 TIP3 15747 0.877 23.080 -34.999 1.00 0.00 TIP3 O +ATOM 71506 H1 TIP3 15747 1.191 23.426 -34.146 1.00 0.00 TIP3 H +ATOM 71507 H2 TIP3 15747 0.664 22.159 -34.761 1.00 0.00 TIP3 H +ATOM 71508 OH2 TIP3 15748 4.343 20.456 -48.186 1.00 0.00 TIP3 O +ATOM 71509 H1 TIP3 15748 3.911 20.107 -47.379 1.00 0.00 TIP3 H +ATOM 71510 H2 TIP3 15748 3.640 20.942 -48.636 1.00 0.00 TIP3 H +ATOM 71511 OH2 TIP3 15749 -2.314 21.077 -40.999 1.00 0.00 TIP3 O +ATOM 71512 H1 TIP3 15749 -1.875 20.502 -40.341 1.00 0.00 TIP3 H +ATOM 71513 H2 TIP3 15749 -2.165 20.396 -41.684 1.00 0.00 TIP3 H +ATOM 71514 OH2 TIP3 15750 -1.107 20.896 -45.715 1.00 0.00 TIP3 O +ATOM 71515 H1 TIP3 15750 -0.537 21.485 -46.245 1.00 0.00 TIP3 H +ATOM 71516 H2 TIP3 15750 -1.747 21.559 -45.378 1.00 0.00 TIP3 H +ATOM 71517 OH2 TIP3 15751 9.111 24.505 -35.664 1.00 0.00 TIP3 O +ATOM 71518 H1 TIP3 15751 9.452 23.809 -36.269 1.00 0.00 TIP3 H +ATOM 71519 H2 TIP3 15751 8.553 24.004 -35.042 1.00 0.00 TIP3 H +ATOM 71520 OH2 TIP3 15752 5.907 20.549 -40.802 1.00 0.00 TIP3 O +ATOM 71521 H1 TIP3 15752 4.967 20.515 -40.546 1.00 0.00 TIP3 H +ATOM 71522 H2 TIP3 15752 6.363 20.283 -39.992 1.00 0.00 TIP3 H +ATOM 71523 OH2 TIP3 15753 0.727 22.088 -41.980 1.00 0.00 TIP3 O +ATOM 71524 H1 TIP3 15753 -0.185 22.242 -42.306 1.00 0.00 TIP3 H +ATOM 71525 H2 TIP3 15753 0.925 21.204 -42.341 1.00 0.00 TIP3 H +ATOM 71526 OH2 TIP3 15754 4.339 22.161 -44.321 1.00 0.00 TIP3 O +ATOM 71527 H1 TIP3 15754 5.304 22.240 -44.218 1.00 0.00 TIP3 H +ATOM 71528 H2 TIP3 15754 4.106 22.816 -45.004 1.00 0.00 TIP3 H +ATOM 71529 OH2 TIP3 15755 10.325 19.758 -37.573 1.00 0.00 TIP3 O +ATOM 71530 H1 TIP3 15755 9.636 19.782 -36.873 1.00 0.00 TIP3 H +ATOM 71531 H2 TIP3 15755 9.819 19.463 -38.349 1.00 0.00 TIP3 H +ATOM 71532 OH2 TIP3 15756 2.980 23.275 -46.716 1.00 0.00 TIP3 O +ATOM 71533 H1 TIP3 15756 2.514 22.897 -47.476 1.00 0.00 TIP3 H +ATOM 71534 H2 TIP3 15756 3.836 23.478 -47.164 1.00 0.00 TIP3 H +ATOM 71535 OH2 TIP3 15757 13.142 35.799 -31.268 1.00 0.00 TIP3 O +ATOM 71536 H1 TIP3 15757 13.632 35.742 -32.095 1.00 0.00 TIP3 H +ATOM 71537 H2 TIP3 15757 13.964 35.620 -30.764 1.00 0.00 TIP3 H +ATOM 71538 OH2 TIP3 15758 1.152 27.864 -31.673 1.00 0.00 TIP3 O +ATOM 71539 H1 TIP3 15758 1.875 28.091 -31.061 1.00 0.00 TIP3 H +ATOM 71540 H2 TIP3 15758 0.392 27.876 -31.048 1.00 0.00 TIP3 H +ATOM 71541 OH2 TIP3 15759 7.152 23.266 -38.927 1.00 0.00 TIP3 O +ATOM 71542 H1 TIP3 15759 7.759 22.747 -39.463 1.00 0.00 TIP3 H +ATOM 71543 H2 TIP3 15759 7.003 22.703 -38.156 1.00 0.00 TIP3 H +ATOM 71544 OH2 TIP3 15760 2.228 19.472 -42.493 1.00 0.00 TIP3 O +ATOM 71545 H1 TIP3 15760 1.822 18.569 -42.400 1.00 0.00 TIP3 H +ATOM 71546 H2 TIP3 15760 2.977 19.269 -43.052 1.00 0.00 TIP3 H +ATOM 71547 OH2 TIP3 15761 5.794 21.567 -36.494 1.00 0.00 TIP3 O +ATOM 71548 H1 TIP3 15761 4.986 22.124 -36.440 1.00 0.00 TIP3 H +ATOM 71549 H2 TIP3 15761 6.371 21.957 -35.817 1.00 0.00 TIP3 H +ATOM 71550 OH2 TIP3 15762 6.380 27.831 -44.790 1.00 0.00 TIP3 O +ATOM 71551 H1 TIP3 15762 5.635 27.344 -45.211 1.00 0.00 TIP3 H +ATOM 71552 H2 TIP3 15762 6.104 27.937 -43.863 1.00 0.00 TIP3 H +ATOM 71553 OH2 TIP3 15763 13.617 27.027 -35.998 1.00 0.00 TIP3 O +ATOM 71554 H1 TIP3 15763 14.130 27.554 -36.646 1.00 0.00 TIP3 H +ATOM 71555 H2 TIP3 15763 12.744 27.048 -36.442 1.00 0.00 TIP3 H +ATOM 71556 OH2 TIP3 15764 10.151 20.632 -46.553 1.00 0.00 TIP3 O +ATOM 71557 H1 TIP3 15764 9.237 20.828 -46.812 1.00 0.00 TIP3 H +ATOM 71558 H2 TIP3 15764 10.546 21.488 -46.323 1.00 0.00 TIP3 H +ATOM 71559 OH2 TIP3 15765 7.897 28.123 -33.558 1.00 0.00 TIP3 O +ATOM 71560 H1 TIP3 15765 7.542 27.623 -32.811 1.00 0.00 TIP3 H +ATOM 71561 H2 TIP3 15765 7.546 29.005 -33.416 1.00 0.00 TIP3 H +ATOM 71562 OH2 TIP3 15766 10.905 22.641 -44.985 1.00 0.00 TIP3 O +ATOM 71563 H1 TIP3 15766 11.799 22.434 -44.651 1.00 0.00 TIP3 H +ATOM 71564 H2 TIP3 15766 11.039 23.380 -45.602 1.00 0.00 TIP3 H +ATOM 71565 OH2 TIP3 15767 1.630 27.180 -38.935 1.00 0.00 TIP3 O +ATOM 71566 H1 TIP3 15767 2.049 27.135 -39.818 1.00 0.00 TIP3 H +ATOM 71567 H2 TIP3 15767 1.513 26.234 -38.756 1.00 0.00 TIP3 H +ATOM 71568 OH2 TIP3 15768 8.505 29.267 -45.736 1.00 0.00 TIP3 O +ATOM 71569 H1 TIP3 15768 8.101 30.096 -45.409 1.00 0.00 TIP3 H +ATOM 71570 H2 TIP3 15768 7.772 28.618 -45.606 1.00 0.00 TIP3 H +ATOM 71571 OH2 TIP3 15769 -1.416 25.471 -33.760 1.00 0.00 TIP3 O +ATOM 71572 H1 TIP3 15769 -1.380 25.209 -32.815 1.00 0.00 TIP3 H +ATOM 71573 H2 TIP3 15769 -2.319 25.192 -34.010 1.00 0.00 TIP3 H +ATOM 71574 OH2 TIP3 15770 5.507 25.168 -31.606 1.00 0.00 TIP3 O +ATOM 71575 H1 TIP3 15770 5.171 24.798 -32.432 1.00 0.00 TIP3 H +ATOM 71576 H2 TIP3 15770 6.423 24.818 -31.594 1.00 0.00 TIP3 H +ATOM 71577 OH2 TIP3 15771 10.311 30.282 -33.664 1.00 0.00 TIP3 O +ATOM 71578 H1 TIP3 15771 9.384 30.316 -33.945 1.00 0.00 TIP3 H +ATOM 71579 H2 TIP3 15771 10.273 30.434 -32.699 1.00 0.00 TIP3 H +ATOM 71580 OH2 TIP3 15772 15.835 22.651 -45.245 1.00 0.00 TIP3 O +ATOM 71581 H1 TIP3 15772 15.267 22.409 -46.013 1.00 0.00 TIP3 H +ATOM 71582 H2 TIP3 15772 15.953 23.605 -45.457 1.00 0.00 TIP3 H +ATOM 71583 OH2 TIP3 15773 15.825 28.548 -32.422 1.00 0.00 TIP3 O +ATOM 71584 H1 TIP3 15773 14.953 28.801 -32.810 1.00 0.00 TIP3 H +ATOM 71585 H2 TIP3 15773 16.388 28.505 -33.229 1.00 0.00 TIP3 H +ATOM 71586 OH2 TIP3 15774 14.077 31.502 -44.871 1.00 0.00 TIP3 O +ATOM 71587 H1 TIP3 15774 13.779 30.668 -44.490 1.00 0.00 TIP3 H +ATOM 71588 H2 TIP3 15774 14.468 31.252 -45.724 1.00 0.00 TIP3 H +ATOM 71589 OH2 TIP3 15775 11.360 26.349 -37.734 1.00 0.00 TIP3 O +ATOM 71590 H1 TIP3 15775 10.423 26.133 -37.855 1.00 0.00 TIP3 H +ATOM 71591 H2 TIP3 15775 11.794 25.610 -38.203 1.00 0.00 TIP3 H +ATOM 71592 OH2 TIP3 15776 3.839 30.693 -41.532 1.00 0.00 TIP3 O +ATOM 71593 H1 TIP3 15776 4.340 31.475 -41.818 1.00 0.00 TIP3 H +ATOM 71594 H2 TIP3 15776 2.964 30.859 -41.919 1.00 0.00 TIP3 H +ATOM 71595 OH2 TIP3 15777 -0.341 25.518 -47.104 1.00 0.00 TIP3 O +ATOM 71596 H1 TIP3 15777 0.212 26.147 -46.603 1.00 0.00 TIP3 H +ATOM 71597 H2 TIP3 15777 -1.240 25.775 -46.812 1.00 0.00 TIP3 H +ATOM 71598 OH2 TIP3 15778 5.261 28.347 -42.158 1.00 0.00 TIP3 O +ATOM 71599 H1 TIP3 15778 4.924 29.250 -42.013 1.00 0.00 TIP3 H +ATOM 71600 H2 TIP3 15778 4.582 27.809 -41.703 1.00 0.00 TIP3 H +ATOM 71601 OH2 TIP3 15779 5.735 32.529 -35.666 1.00 0.00 TIP3 O +ATOM 71602 H1 TIP3 15779 6.208 33.308 -35.995 1.00 0.00 TIP3 H +ATOM 71603 H2 TIP3 15779 6.357 32.146 -35.036 1.00 0.00 TIP3 H +ATOM 71604 OH2 TIP3 15780 3.960 33.310 -42.621 1.00 0.00 TIP3 O +ATOM 71605 H1 TIP3 15780 3.007 33.442 -42.415 1.00 0.00 TIP3 H +ATOM 71606 H2 TIP3 15780 4.343 34.147 -42.290 1.00 0.00 TIP3 H +ATOM 71607 OH2 TIP3 15781 9.242 28.507 -36.061 1.00 0.00 TIP3 O +ATOM 71608 H1 TIP3 15781 8.936 28.250 -35.167 1.00 0.00 TIP3 H +ATOM 71609 H2 TIP3 15781 9.864 27.783 -36.283 1.00 0.00 TIP3 H +ATOM 71610 OH2 TIP3 15782 11.656 29.640 -46.988 1.00 0.00 TIP3 O +ATOM 71611 H1 TIP3 15782 11.919 29.125 -46.198 1.00 0.00 TIP3 H +ATOM 71612 H2 TIP3 15782 10.707 29.420 -46.962 1.00 0.00 TIP3 H +ATOM 71613 OH2 TIP3 15783 11.951 33.087 -33.624 1.00 0.00 TIP3 O +ATOM 71614 H1 TIP3 15783 11.466 32.575 -34.278 1.00 0.00 TIP3 H +ATOM 71615 H2 TIP3 15783 12.302 33.802 -34.205 1.00 0.00 TIP3 H +ATOM 71616 OH2 TIP3 15784 16.045 33.895 -46.742 1.00 0.00 TIP3 O +ATOM 71617 H1 TIP3 15784 16.715 34.561 -46.978 1.00 0.00 TIP3 H +ATOM 71618 H2 TIP3 15784 15.334 34.508 -46.445 1.00 0.00 TIP3 H +ATOM 71619 OH2 TIP3 15785 0.152 20.338 -34.201 1.00 0.00 TIP3 O +ATOM 71620 H1 TIP3 15785 -0.771 20.646 -34.188 1.00 0.00 TIP3 H +ATOM 71621 H2 TIP3 15785 0.057 19.485 -33.730 1.00 0.00 TIP3 H +ATOM 71622 OH2 TIP3 15786 12.366 28.234 -44.738 1.00 0.00 TIP3 O +ATOM 71623 H1 TIP3 15786 12.125 27.434 -44.221 1.00 0.00 TIP3 H +ATOM 71624 H2 TIP3 15786 13.325 28.253 -44.579 1.00 0.00 TIP3 H +ATOM 71625 OH2 TIP3 15787 -0.070 32.132 -35.835 1.00 0.00 TIP3 O +ATOM 71626 H1 TIP3 15787 0.004 31.179 -35.740 1.00 0.00 TIP3 H +ATOM 71627 H2 TIP3 15787 -0.062 32.443 -34.923 1.00 0.00 TIP3 H +ATOM 71628 OH2 TIP3 15788 5.725 30.563 -48.475 1.00 0.00 TIP3 O +ATOM 71629 H1 TIP3 15788 5.859 29.738 -48.988 1.00 0.00 TIP3 H +ATOM 71630 H2 TIP3 15788 5.298 30.149 -47.684 1.00 0.00 TIP3 H +ATOM 71631 OH2 TIP3 15789 4.461 30.226 -46.012 1.00 0.00 TIP3 O +ATOM 71632 H1 TIP3 15789 4.826 29.658 -45.315 1.00 0.00 TIP3 H +ATOM 71633 H2 TIP3 15789 4.590 31.121 -45.636 1.00 0.00 TIP3 H +ATOM 71634 OH2 TIP3 15790 1.075 27.409 -45.557 1.00 0.00 TIP3 O +ATOM 71635 H1 TIP3 15790 0.338 27.821 -45.035 1.00 0.00 TIP3 H +ATOM 71636 H2 TIP3 15790 1.523 28.221 -45.846 1.00 0.00 TIP3 H +ATOM 71637 OH2 TIP3 15791 8.945 20.132 -35.222 1.00 0.00 TIP3 O +ATOM 71638 H1 TIP3 15791 9.598 20.160 -34.530 1.00 0.00 TIP3 H +ATOM 71639 H2 TIP3 15791 8.502 19.285 -35.014 1.00 0.00 TIP3 H +ATOM 71640 OH2 TIP3 15792 9.607 19.629 -44.124 1.00 0.00 TIP3 O +ATOM 71641 H1 TIP3 15792 9.830 20.084 -44.965 1.00 0.00 TIP3 H +ATOM 71642 H2 TIP3 15792 10.174 20.108 -43.503 1.00 0.00 TIP3 H +ATOM 71643 OH2 TIP3 15793 7.258 31.815 -45.465 1.00 0.00 TIP3 O +ATOM 71644 H1 TIP3 15793 6.492 32.381 -45.244 1.00 0.00 TIP3 H +ATOM 71645 H2 TIP3 15793 7.864 32.447 -45.876 1.00 0.00 TIP3 H +ATOM 71646 OH2 TIP3 15794 6.868 21.411 -43.328 1.00 0.00 TIP3 O +ATOM 71647 H1 TIP3 15794 7.617 22.036 -43.294 1.00 0.00 TIP3 H +ATOM 71648 H2 TIP3 15794 6.577 21.300 -42.399 1.00 0.00 TIP3 H +ATOM 71649 OH2 TIP3 15795 7.434 22.514 -34.174 1.00 0.00 TIP3 O +ATOM 71650 H1 TIP3 15795 7.444 22.992 -33.318 1.00 0.00 TIP3 H +ATOM 71651 H2 TIP3 15795 8.064 21.782 -34.063 1.00 0.00 TIP3 H +ATOM 71652 OH2 TIP3 15796 7.698 18.452 -42.481 1.00 0.00 TIP3 O +ATOM 71653 H1 TIP3 15796 7.349 19.115 -41.866 1.00 0.00 TIP3 H +ATOM 71654 H2 TIP3 15796 8.402 19.003 -42.907 1.00 0.00 TIP3 H +ATOM 71655 OH2 TIP3 15797 4.719 32.875 -45.315 1.00 0.00 TIP3 O +ATOM 71656 H1 TIP3 15797 4.803 33.703 -45.849 1.00 0.00 TIP3 H +ATOM 71657 H2 TIP3 15797 4.427 33.221 -44.440 1.00 0.00 TIP3 H +ATOM 71658 OH2 TIP3 15798 3.331 19.610 -45.791 1.00 0.00 TIP3 O +ATOM 71659 H1 TIP3 15798 3.279 20.474 -45.342 1.00 0.00 TIP3 H +ATOM 71660 H2 TIP3 15798 4.225 19.329 -45.499 1.00 0.00 TIP3 H +ATOM 71661 OH2 TIP3 15799 13.464 20.047 -33.261 1.00 0.00 TIP3 O +ATOM 71662 H1 TIP3 15799 12.526 20.342 -33.383 1.00 0.00 TIP3 H +ATOM 71663 H2 TIP3 15799 13.754 19.945 -34.192 1.00 0.00 TIP3 H +ATOM 71664 OH2 TIP3 15800 12.202 24.123 -39.318 1.00 0.00 TIP3 O +ATOM 71665 H1 TIP3 15800 11.377 23.668 -39.577 1.00 0.00 TIP3 H +ATOM 71666 H2 TIP3 15800 12.702 23.437 -38.828 1.00 0.00 TIP3 H +ATOM 71667 OH2 TIP3 15801 1.593 30.036 -46.755 1.00 0.00 TIP3 O +ATOM 71668 H1 TIP3 15801 2.254 30.601 -46.330 1.00 0.00 TIP3 H +ATOM 71669 H2 TIP3 15801 2.151 29.526 -47.372 1.00 0.00 TIP3 H +ATOM 71670 OH2 TIP3 15802 -0.091 22.724 -47.566 1.00 0.00 TIP3 O +ATOM 71671 H1 TIP3 15802 -0.031 23.670 -47.321 1.00 0.00 TIP3 H +ATOM 71672 H2 TIP3 15802 -0.991 22.616 -47.878 1.00 0.00 TIP3 H +ATOM 71673 OH2 TIP3 15803 13.274 33.354 -37.621 1.00 0.00 TIP3 O +ATOM 71674 H1 TIP3 15803 13.177 34.038 -38.314 1.00 0.00 TIP3 H +ATOM 71675 H2 TIP3 15803 14.240 33.413 -37.461 1.00 0.00 TIP3 H +ATOM 71676 OH2 TIP3 15804 0.781 17.474 -38.819 1.00 0.00 TIP3 O +ATOM 71677 H1 TIP3 15804 0.526 17.547 -39.764 1.00 0.00 TIP3 H +ATOM 71678 H2 TIP3 15804 0.317 16.647 -38.580 1.00 0.00 TIP3 H +ATOM 71679 OH2 TIP3 15805 -0.258 31.556 -42.581 1.00 0.00 TIP3 O +ATOM 71680 H1 TIP3 15805 -1.177 31.776 -42.761 1.00 0.00 TIP3 H +ATOM 71681 H2 TIP3 15805 0.130 31.824 -43.423 1.00 0.00 TIP3 H +ATOM 71682 OH2 TIP3 15806 -1.137 34.044 -31.426 1.00 0.00 TIP3 O +ATOM 71683 H1 TIP3 15806 -0.526 33.889 -30.680 1.00 0.00 TIP3 H +ATOM 71684 H2 TIP3 15806 -1.496 33.152 -31.603 1.00 0.00 TIP3 H +ATOM 71685 OH2 TIP3 15807 3.612 32.980 -29.804 1.00 0.00 TIP3 O +ATOM 71686 H1 TIP3 15807 4.359 32.483 -29.446 1.00 0.00 TIP3 H +ATOM 71687 H2 TIP3 15807 3.578 32.685 -30.732 1.00 0.00 TIP3 H +ATOM 71688 OH2 TIP3 15808 7.682 32.493 -48.438 1.00 0.00 TIP3 O +ATOM 71689 H1 TIP3 15808 7.136 31.772 -48.047 1.00 0.00 TIP3 H +ATOM 71690 H2 TIP3 15808 8.487 31.962 -48.598 1.00 0.00 TIP3 H +ATOM 71691 OH2 TIP3 15809 10.180 31.287 -30.971 1.00 0.00 TIP3 O +ATOM 71692 H1 TIP3 15809 9.831 30.445 -30.583 1.00 0.00 TIP3 H +ATOM 71693 H2 TIP3 15809 10.917 31.486 -30.355 1.00 0.00 TIP3 H +ATOM 71694 OH2 TIP3 15810 12.277 32.202 -48.214 1.00 0.00 TIP3 O +ATOM 71695 H1 TIP3 15810 12.592 31.453 -47.675 1.00 0.00 TIP3 H +ATOM 71696 H2 TIP3 15810 13.051 32.457 -48.735 1.00 0.00 TIP3 H +ATOM 71697 OH2 TIP3 15811 -1.238 27.854 -30.379 1.00 0.00 TIP3 O +ATOM 71698 H1 TIP3 15811 -1.061 26.933 -30.634 1.00 0.00 TIP3 H +ATOM 71699 H2 TIP3 15811 -1.960 28.090 -30.994 1.00 0.00 TIP3 H +ATOM 71700 OH2 TIP3 15812 3.194 28.231 -48.413 1.00 0.00 TIP3 O +ATOM 71701 H1 TIP3 15812 3.243 27.476 -47.803 1.00 0.00 TIP3 H +ATOM 71702 H2 TIP3 15812 3.980 28.028 -48.969 1.00 0.00 TIP3 H +ATOM 71703 OH2 TIP3 15813 5.524 27.840 -30.997 1.00 0.00 TIP3 O +ATOM 71704 H1 TIP3 15813 5.193 28.188 -31.845 1.00 0.00 TIP3 H +ATOM 71705 H2 TIP3 15813 5.567 26.861 -31.127 1.00 0.00 TIP3 H +ATOM 71706 OH2 TIP3 15814 8.534 29.329 -48.598 1.00 0.00 TIP3 O +ATOM 71707 H1 TIP3 15814 8.343 29.301 -47.647 1.00 0.00 TIP3 H +ATOM 71708 H2 TIP3 15814 8.433 28.362 -48.782 1.00 0.00 TIP3 H +ATOM 71709 OH2 TIP3 15815 11.191 27.675 -33.593 1.00 0.00 TIP3 O +ATOM 71710 H1 TIP3 15815 12.021 28.196 -33.643 1.00 0.00 TIP3 H +ATOM 71711 H2 TIP3 15815 10.540 28.390 -33.601 1.00 0.00 TIP3 H +ATOM 71712 OH2 TIP3 15816 -0.278 25.061 -31.008 1.00 0.00 TIP3 O +ATOM 71713 H1 TIP3 15816 0.197 24.224 -31.045 1.00 0.00 TIP3 H +ATOM 71714 H2 TIP3 15816 -0.459 25.119 -30.051 1.00 0.00 TIP3 H +ATOM 71715 OH2 TIP3 15817 4.357 26.213 -45.898 1.00 0.00 TIP3 O +ATOM 71716 H1 TIP3 15817 3.844 25.618 -45.335 1.00 0.00 TIP3 H +ATOM 71717 H2 TIP3 15817 4.755 25.620 -46.566 1.00 0.00 TIP3 H +ATOM 71718 OH2 TIP3 15818 3.521 24.001 -33.766 1.00 0.00 TIP3 O +ATOM 71719 H1 TIP3 15818 3.088 24.764 -33.370 1.00 0.00 TIP3 H +ATOM 71720 H2 TIP3 15818 4.109 24.393 -34.434 1.00 0.00 TIP3 H +ATOM 71721 OH2 TIP3 15819 5.255 23.930 -47.815 1.00 0.00 TIP3 O +ATOM 71722 H1 TIP3 15819 5.118 24.348 -48.680 1.00 0.00 TIP3 H +ATOM 71723 H2 TIP3 15819 6.119 24.347 -47.572 1.00 0.00 TIP3 H +ATOM 71724 OH2 TIP3 15820 8.721 26.629 -30.237 1.00 0.00 TIP3 O +ATOM 71725 H1 TIP3 15820 9.648 26.554 -30.489 1.00 0.00 TIP3 H +ATOM 71726 H2 TIP3 15820 8.559 25.799 -29.757 1.00 0.00 TIP3 H +ATOM 71727 OH2 TIP3 15821 14.772 26.748 -48.340 1.00 0.00 TIP3 O +ATOM 71728 H1 TIP3 15821 14.621 26.392 -49.231 1.00 0.00 TIP3 H +ATOM 71729 H2 TIP3 15821 14.831 27.718 -48.513 1.00 0.00 TIP3 H +ATOM 71730 OH2 TIP3 15822 4.048 21.421 -32.655 1.00 0.00 TIP3 O +ATOM 71731 H1 TIP3 15822 4.166 20.680 -33.288 1.00 0.00 TIP3 H +ATOM 71732 H2 TIP3 15822 4.000 22.221 -33.216 1.00 0.00 TIP3 H +ATOM 71733 OH2 TIP3 15823 4.459 19.753 -35.028 1.00 0.00 TIP3 O +ATOM 71734 H1 TIP3 15823 4.964 20.227 -35.729 1.00 0.00 TIP3 H +ATOM 71735 H2 TIP3 15823 3.556 19.706 -35.417 1.00 0.00 TIP3 H +ATOM 71736 OH2 TIP3 15824 5.930 25.290 -34.832 1.00 0.00 TIP3 O +ATOM 71737 H1 TIP3 15824 6.742 25.104 -35.324 1.00 0.00 TIP3 H +ATOM 71738 H2 TIP3 15824 5.657 26.147 -35.165 1.00 0.00 TIP3 H +ATOM 71739 OH2 TIP3 15825 10.361 23.002 -29.959 1.00 0.00 TIP3 O +ATOM 71740 H1 TIP3 15825 10.553 22.056 -29.899 1.00 0.00 TIP3 H +ATOM 71741 H2 TIP3 15825 11.214 23.433 -29.779 1.00 0.00 TIP3 H +ATOM 71742 OH2 TIP3 15826 11.766 25.787 -31.663 1.00 0.00 TIP3 O +ATOM 71743 H1 TIP3 15826 11.465 26.519 -32.250 1.00 0.00 TIP3 H +ATOM 71744 H2 TIP3 15826 12.730 25.836 -31.821 1.00 0.00 TIP3 H +ATOM 71745 OH2 TIP3 15827 2.490 22.667 -30.718 1.00 0.00 TIP3 O +ATOM 71746 H1 TIP3 15827 1.744 22.048 -30.829 1.00 0.00 TIP3 H +ATOM 71747 H2 TIP3 15827 3.151 22.258 -31.311 1.00 0.00 TIP3 H +ATOM 71748 OH2 TIP3 15828 5.241 17.200 -34.739 1.00 0.00 TIP3 O +ATOM 71749 H1 TIP3 15828 5.012 18.157 -34.767 1.00 0.00 TIP3 H +ATOM 71750 H2 TIP3 15828 4.461 16.820 -35.176 1.00 0.00 TIP3 H +ATOM 71751 OH2 TIP3 15829 6.481 21.603 -31.009 1.00 0.00 TIP3 O +ATOM 71752 H1 TIP3 15829 6.193 21.263 -30.136 1.00 0.00 TIP3 H +ATOM 71753 H2 TIP3 15829 5.747 21.282 -31.561 1.00 0.00 TIP3 H +ATOM 71754 OH2 TIP3 15830 9.244 20.696 -31.926 1.00 0.00 TIP3 O +ATOM 71755 H1 TIP3 15830 8.281 20.762 -31.825 1.00 0.00 TIP3 H +ATOM 71756 H2 TIP3 15830 9.438 20.046 -31.240 1.00 0.00 TIP3 H +ATOM 71757 OH2 TIP3 15831 11.032 19.263 -29.951 1.00 0.00 TIP3 O +ATOM 71758 H1 TIP3 15831 10.701 18.337 -30.032 1.00 0.00 TIP3 H +ATOM 71759 H2 TIP3 15831 10.553 19.619 -29.171 1.00 0.00 TIP3 H +ATOM 71760 OH2 TIP3 15832 0.572 20.583 -30.880 1.00 0.00 TIP3 O +ATOM 71761 H1 TIP3 15832 0.806 19.842 -31.462 1.00 0.00 TIP3 H +ATOM 71762 H2 TIP3 15832 0.482 20.137 -30.013 1.00 0.00 TIP3 H +ATOM 71763 OH2 TIP3 15833 5.577 16.686 -32.087 1.00 0.00 TIP3 O +ATOM 71764 H1 TIP3 15833 6.108 15.874 -32.019 1.00 0.00 TIP3 H +ATOM 71765 H2 TIP3 15833 5.324 16.703 -33.026 1.00 0.00 TIP3 H +ATOM 71766 OH2 TIP3 15834 6.241 18.717 -30.233 1.00 0.00 TIP3 O +ATOM 71767 H1 TIP3 15834 5.874 17.845 -30.523 1.00 0.00 TIP3 H +ATOM 71768 H2 TIP3 15834 5.382 18.991 -29.865 1.00 0.00 TIP3 H +ATOM 71769 OH2 TIP3 15835 5.266 35.090 -46.696 1.00 0.00 TIP3 O +ATOM 71770 H1 TIP3 15835 6.222 35.209 -46.560 1.00 0.00 TIP3 H +ATOM 71771 H2 TIP3 15835 5.150 35.738 -47.406 1.00 0.00 TIP3 H +ATOM 71772 OH2 TIP3 15836 -1.198 29.750 -47.279 1.00 0.00 TIP3 O +ATOM 71773 H1 TIP3 15836 -0.250 29.766 -47.001 1.00 0.00 TIP3 H +ATOM 71774 H2 TIP3 15836 -1.162 29.056 -47.981 1.00 0.00 TIP3 H +ATOM 71775 OH2 TIP3 15837 -2.330 35.034 -42.282 1.00 0.00 TIP3 O +ATOM 71776 H1 TIP3 15837 -3.118 34.613 -42.689 1.00 0.00 TIP3 H +ATOM 71777 H2 TIP3 15837 -2.126 34.424 -41.541 1.00 0.00 TIP3 H +ATOM 71778 OH2 TIP3 15838 -1.586 33.251 -40.348 1.00 0.00 TIP3 O +ATOM 71779 H1 TIP3 15838 -1.880 32.338 -40.169 1.00 0.00 TIP3 H +ATOM 71780 H2 TIP3 15838 -1.324 33.549 -39.461 1.00 0.00 TIP3 H +ATOM 71781 OH2 TIP3 15839 15.972 34.085 -37.422 1.00 0.00 TIP3 O +ATOM 71782 H1 TIP3 15839 16.038 34.174 -36.452 1.00 0.00 TIP3 H +ATOM 71783 H2 TIP3 15839 16.701 34.641 -37.716 1.00 0.00 TIP3 H +ATOM 71784 OH2 TIP3 15840 15.580 33.588 -34.586 1.00 0.00 TIP3 O +ATOM 71785 H1 TIP3 15840 15.095 32.794 -34.887 1.00 0.00 TIP3 H +ATOM 71786 H2 TIP3 15840 15.952 33.269 -33.741 1.00 0.00 TIP3 H +ATOM 71787 OH2 TIP3 15841 14.030 29.262 -29.515 1.00 0.00 TIP3 O +ATOM 71788 H1 TIP3 15841 13.048 29.330 -29.474 1.00 0.00 TIP3 H +ATOM 71789 H2 TIP3 15841 14.289 30.203 -29.592 1.00 0.00 TIP3 H +ATOM 71790 OH2 TIP3 15842 15.281 27.691 -44.399 1.00 0.00 TIP3 O +ATOM 71791 H1 TIP3 15842 16.165 28.064 -44.220 1.00 0.00 TIP3 H +ATOM 71792 H2 TIP3 15842 15.266 26.983 -43.723 1.00 0.00 TIP3 H +ATOM 71793 OH2 TIP3 15843 15.652 25.769 -42.484 1.00 0.00 TIP3 O +ATOM 71794 H1 TIP3 15843 14.886 25.273 -42.112 1.00 0.00 TIP3 H +ATOM 71795 H2 TIP3 15843 16.248 25.860 -41.713 1.00 0.00 TIP3 H +ATOM 71796 OH2 TIP3 15844 15.401 28.425 -37.547 1.00 0.00 TIP3 O +ATOM 71797 H1 TIP3 15844 16.201 27.998 -37.898 1.00 0.00 TIP3 H +ATOM 71798 H2 TIP3 15844 15.596 29.378 -37.692 1.00 0.00 TIP3 H +ATOM 71799 OH2 TIP3 15845 13.972 31.349 -35.227 1.00 0.00 TIP3 O +ATOM 71800 H1 TIP3 15845 13.292 31.692 -34.642 1.00 0.00 TIP3 H +ATOM 71801 H2 TIP3 15845 13.448 30.959 -35.965 1.00 0.00 TIP3 H +ATOM 71802 OH2 TIP3 15846 15.967 25.563 -46.099 1.00 0.00 TIP3 O +ATOM 71803 H1 TIP3 15846 15.382 25.866 -46.824 1.00 0.00 TIP3 H +ATOM 71804 H2 TIP3 15846 15.836 26.286 -45.455 1.00 0.00 TIP3 H +ATOM 71805 OH2 TIP3 15847 14.397 22.812 -47.587 1.00 0.00 TIP3 O +ATOM 71806 H1 TIP3 15847 14.405 23.445 -48.311 1.00 0.00 TIP3 H +ATOM 71807 H2 TIP3 15847 14.156 21.968 -48.037 1.00 0.00 TIP3 H +ATOM 71808 OH2 TIP3 15848 13.504 24.213 -41.889 1.00 0.00 TIP3 O +ATOM 71809 H1 TIP3 15848 13.343 23.263 -41.975 1.00 0.00 TIP3 H +ATOM 71810 H2 TIP3 15848 13.193 24.392 -40.980 1.00 0.00 TIP3 H +ATOM 71811 OH2 TIP3 15849 -1.530 26.218 -37.809 1.00 0.00 TIP3 O +ATOM 71812 H1 TIP3 15849 -1.432 26.164 -38.799 1.00 0.00 TIP3 H +ATOM 71813 H2 TIP3 15849 -0.592 26.123 -37.591 1.00 0.00 TIP3 H +ATOM 71814 OH2 TIP3 15850 14.374 26.163 -32.201 1.00 0.00 TIP3 O +ATOM 71815 H1 TIP3 15850 15.023 25.438 -32.085 1.00 0.00 TIP3 H +ATOM 71816 H2 TIP3 15850 14.940 26.964 -32.241 1.00 0.00 TIP3 H +ATOM 71817 OH2 TIP3 15851 15.821 23.995 -31.777 1.00 0.00 TIP3 O +ATOM 71818 H1 TIP3 15851 14.943 23.663 -31.536 1.00 0.00 TIP3 H +ATOM 71819 H2 TIP3 15851 16.429 23.249 -31.582 1.00 0.00 TIP3 H +ATOM 71820 OH2 TIP3 15852 13.724 20.260 -48.387 1.00 0.00 TIP3 O +ATOM 71821 H1 TIP3 15852 14.186 19.729 -47.716 1.00 0.00 TIP3 H +ATOM 71822 H2 TIP3 15852 12.795 19.927 -48.368 1.00 0.00 TIP3 H +ATOM 71823 OH2 TIP3 15853 13.111 21.806 -43.506 1.00 0.00 TIP3 O +ATOM 71824 H1 TIP3 15853 13.420 20.883 -43.364 1.00 0.00 TIP3 H +ATOM 71825 H2 TIP3 15853 13.931 22.202 -43.828 1.00 0.00 TIP3 H +ATOM 71826 OH2 TIP3 15854 13.828 22.253 -38.116 1.00 0.00 TIP3 O +ATOM 71827 H1 TIP3 15854 14.765 22.550 -38.081 1.00 0.00 TIP3 H +ATOM 71828 H2 TIP3 15854 13.575 22.542 -37.213 1.00 0.00 TIP3 H +ATOM 71829 OH2 TIP3 15855 13.655 23.391 -35.808 1.00 0.00 TIP3 O +ATOM 71830 H1 TIP3 15855 12.848 23.659 -35.313 1.00 0.00 TIP3 H +ATOM 71831 H2 TIP3 15855 14.270 24.156 -35.693 1.00 0.00 TIP3 H +ATOM 71832 OH2 TIP3 15856 -1.878 21.618 -31.716 1.00 0.00 TIP3 O +ATOM 71833 H1 TIP3 15856 -0.960 21.393 -31.474 1.00 0.00 TIP3 H +ATOM 71834 H2 TIP3 15856 -2.353 20.796 -31.447 1.00 0.00 TIP3 H +ATOM 71835 OH2 TIP3 15857 16.066 17.161 -29.976 1.00 0.00 TIP3 O +ATOM 71836 H1 TIP3 15857 16.534 16.465 -30.478 1.00 0.00 TIP3 H +ATOM 71837 H2 TIP3 15857 16.331 17.938 -30.502 1.00 0.00 TIP3 H +ATOM 71838 OH2 TIP3 15858 13.852 19.097 -43.406 1.00 0.00 TIP3 O +ATOM 71839 H1 TIP3 15858 14.070 18.679 -42.545 1.00 0.00 TIP3 H +ATOM 71840 H2 TIP3 15858 13.260 18.440 -43.828 1.00 0.00 TIP3 H +ATOM 71841 OH2 TIP3 15859 -0.732 19.941 -38.468 1.00 0.00 TIP3 O +ATOM 71842 H1 TIP3 15859 -0.301 19.082 -38.687 1.00 0.00 TIP3 H +ATOM 71843 H2 TIP3 15859 -0.002 20.560 -38.489 1.00 0.00 TIP3 H +ATOM 71844 OH2 TIP3 15860 -2.361 22.918 -37.850 1.00 0.00 TIP3 O +ATOM 71845 H1 TIP3 15860 -1.907 22.531 -38.630 1.00 0.00 TIP3 H +ATOM 71846 H2 TIP3 15860 -2.061 23.831 -37.948 1.00 0.00 TIP3 H +ATOM 71847 OH2 TIP3 15861 15.631 19.288 -31.598 1.00 0.00 TIP3 O +ATOM 71848 H1 TIP3 15861 14.679 19.500 -31.642 1.00 0.00 TIP3 H +ATOM 71849 H2 TIP3 15861 15.692 18.656 -32.335 1.00 0.00 TIP3 H +ATOM 71850 OH2 TIP3 15862 15.665 19.086 -46.829 1.00 0.00 TIP3 O +ATOM 71851 H1 TIP3 15862 16.075 18.411 -47.410 1.00 0.00 TIP3 H +ATOM 71852 H2 TIP3 15862 16.350 19.771 -46.809 1.00 0.00 TIP3 H +ATOM 71853 OH2 TIP3 15863 -2.166 18.926 -44.242 1.00 0.00 TIP3 O +ATOM 71854 H1 TIP3 15863 -2.984 19.312 -43.897 1.00 0.00 TIP3 H +ATOM 71855 H2 TIP3 15863 -1.670 19.718 -44.512 1.00 0.00 TIP3 H +ATOM 71856 OH2 TIP3 15864 12.677 34.115 -41.778 1.00 0.00 TIP3 O +ATOM 71857 H1 TIP3 15864 13.372 33.820 -42.398 1.00 0.00 TIP3 H +ATOM 71858 H2 TIP3 15864 13.179 34.642 -41.139 1.00 0.00 TIP3 H +ATOM 71859 OH2 TIP3 15865 -2.103 17.795 -35.449 1.00 0.00 TIP3 O +ATOM 71860 H1 TIP3 15865 -2.783 17.640 -34.773 1.00 0.00 TIP3 H +ATOM 71861 H2 TIP3 15865 -2.547 18.434 -36.041 1.00 0.00 TIP3 H +ATOM 71862 OH2 TIP3 15866 0.162 31.000 -31.328 1.00 0.00 TIP3 O +ATOM 71863 H1 TIP3 15866 -0.678 31.218 -31.774 1.00 0.00 TIP3 H +ATOM 71864 H2 TIP3 15866 -0.104 30.921 -30.405 1.00 0.00 TIP3 H +ATOM 71865 OH2 TIP3 15867 3.022 32.029 -35.044 1.00 0.00 TIP3 O +ATOM 71866 H1 TIP3 15867 2.763 32.950 -35.249 1.00 0.00 TIP3 H +ATOM 71867 H2 TIP3 15867 3.960 32.115 -35.309 1.00 0.00 TIP3 H +ATOM 71868 OH2 TIP3 15868 7.284 33.478 -32.060 1.00 0.00 TIP3 O +ATOM 71869 H1 TIP3 15868 7.349 33.179 -31.116 1.00 0.00 TIP3 H +ATOM 71870 H2 TIP3 15868 8.099 34.008 -32.189 1.00 0.00 TIP3 H +ATOM 71871 OH2 TIP3 15869 9.727 34.841 -32.755 1.00 0.00 TIP3 O +ATOM 71872 H1 TIP3 15869 10.553 34.434 -33.078 1.00 0.00 TIP3 H +ATOM 71873 H2 TIP3 15869 10.068 35.251 -31.930 1.00 0.00 TIP3 H +ATOM 71874 OH2 TIP3 15870 14.667 17.293 -33.644 1.00 0.00 TIP3 O +ATOM 71875 H1 TIP3 15870 13.858 17.570 -34.107 1.00 0.00 TIP3 H +ATOM 71876 H2 TIP3 15870 14.858 16.469 -34.148 1.00 0.00 TIP3 H +ATOM 71877 OH2 TIP3 15871 0.431 35.198 -35.032 1.00 0.00 TIP3 O +ATOM 71878 H1 TIP3 15871 -0.271 35.759 -35.399 1.00 0.00 TIP3 H +ATOM 71879 H2 TIP3 15871 0.157 35.097 -34.111 1.00 0.00 TIP3 H +ATOM 71880 OH2 TIP3 15872 2.909 34.761 -35.957 1.00 0.00 TIP3 O +ATOM 71881 H1 TIP3 15872 2.039 34.998 -35.558 1.00 0.00 TIP3 H +ATOM 71882 H2 TIP3 15872 2.895 35.347 -36.727 1.00 0.00 TIP3 H +ATOM 71883 OH2 TIP3 15873 7.624 34.729 -36.757 1.00 0.00 TIP3 O +ATOM 71884 H1 TIP3 15873 7.209 35.287 -37.443 1.00 0.00 TIP3 H +ATOM 71885 H2 TIP3 15873 7.776 35.401 -36.052 1.00 0.00 TIP3 H +ATOM 71886 OH2 TIP3 15874 9.806 33.474 -35.600 1.00 0.00 TIP3 O +ATOM 71887 H1 TIP3 15874 9.083 33.823 -36.168 1.00 0.00 TIP3 H +ATOM 71888 H2 TIP3 15874 10.434 34.210 -35.781 1.00 0.00 TIP3 H +ATOM 71889 OH2 TIP3 15875 12.349 35.093 -35.585 1.00 0.00 TIP3 O +ATOM 71890 H1 TIP3 15875 12.517 36.043 -35.744 1.00 0.00 TIP3 H +ATOM 71891 H2 TIP3 15875 12.746 34.706 -36.398 1.00 0.00 TIP3 H +ATOM 71892 OH2 TIP3 15876 -0.058 33.941 -38.099 1.00 0.00 TIP3 O +ATOM 71893 H1 TIP3 15876 -0.183 33.452 -37.259 1.00 0.00 TIP3 H +ATOM 71894 H2 TIP3 15876 0.742 33.508 -38.460 1.00 0.00 TIP3 H +ATOM 71895 OH2 TIP3 15877 2.032 32.609 -39.438 1.00 0.00 TIP3 O +ATOM 71896 H1 TIP3 15877 1.846 31.688 -39.175 1.00 0.00 TIP3 H +ATOM 71897 H2 TIP3 15877 2.890 32.782 -38.997 1.00 0.00 TIP3 H +ATOM 71898 OH2 TIP3 15878 4.620 33.084 -38.528 1.00 0.00 TIP3 O +ATOM 71899 H1 TIP3 15878 4.791 32.167 -38.788 1.00 0.00 TIP3 H +ATOM 71900 H2 TIP3 15878 4.705 33.051 -37.561 1.00 0.00 TIP3 H +ATOM 71901 OH2 TIP3 15879 8.066 18.743 -39.414 1.00 0.00 TIP3 O +ATOM 71902 H1 TIP3 15879 7.387 18.113 -39.108 1.00 0.00 TIP3 H +ATOM 71903 H2 TIP3 15879 8.611 18.189 -39.983 1.00 0.00 TIP3 H +ATOM 71904 OH2 TIP3 15880 13.250 16.781 -39.377 1.00 0.00 TIP3 O +ATOM 71905 H1 TIP3 15880 13.829 17.393 -39.894 1.00 0.00 TIP3 H +ATOM 71906 H2 TIP3 15880 12.349 17.126 -39.582 1.00 0.00 TIP3 H +ATOM 71907 OH2 TIP3 15881 14.871 18.060 -41.100 1.00 0.00 TIP3 O +ATOM 71908 H1 TIP3 15881 15.564 17.491 -41.505 1.00 0.00 TIP3 H +ATOM 71909 H2 TIP3 15881 15.391 18.887 -40.959 1.00 0.00 TIP3 H +ATOM 71910 OH2 TIP3 15882 1.060 17.165 -41.817 1.00 0.00 TIP3 O +ATOM 71911 H1 TIP3 15882 0.083 17.369 -41.898 1.00 0.00 TIP3 H +ATOM 71912 H2 TIP3 15882 1.014 16.211 -41.670 1.00 0.00 TIP3 H +ATOM 71913 OH2 TIP3 15883 -0.806 17.182 -45.915 1.00 0.00 TIP3 O +ATOM 71914 H1 TIP3 15883 -0.227 17.931 -46.161 1.00 0.00 TIP3 H +ATOM 71915 H2 TIP3 15883 -1.363 17.625 -45.225 1.00 0.00 TIP3 H +ATOM 71916 OH2 TIP3 15884 4.885 17.286 -41.761 1.00 0.00 TIP3 O +ATOM 71917 H1 TIP3 15884 5.783 17.629 -41.887 1.00 0.00 TIP3 H +ATOM 71918 H2 TIP3 15884 4.890 17.074 -40.831 1.00 0.00 TIP3 H +ATOM 71919 OH2 TIP3 15885 10.674 17.299 -40.179 1.00 0.00 TIP3 O +ATOM 71920 H1 TIP3 15885 10.550 17.438 -41.126 1.00 0.00 TIP3 H +ATOM 71921 H2 TIP3 15885 10.252 16.418 -40.032 1.00 0.00 TIP3 H +ATOM 71922 OH2 TIP3 15886 11.882 17.329 -44.453 1.00 0.00 TIP3 O +ATOM 71923 H1 TIP3 15886 11.129 17.915 -44.628 1.00 0.00 TIP3 H +ATOM 71924 H2 TIP3 15886 11.447 16.484 -44.192 1.00 0.00 TIP3 H +ATOM 71925 OH2 TIP3 15887 -0.895 33.051 -44.776 1.00 0.00 TIP3 O +ATOM 71926 H1 TIP3 15887 -1.535 33.026 -45.509 1.00 0.00 TIP3 H +ATOM 71927 H2 TIP3 15887 -0.832 34.014 -44.679 1.00 0.00 TIP3 H +ATOM 71928 OH2 TIP3 15888 0.980 18.968 -47.320 1.00 0.00 TIP3 O +ATOM 71929 H1 TIP3 15888 1.612 18.492 -47.879 1.00 0.00 TIP3 H +ATOM 71930 H2 TIP3 15888 1.617 19.399 -46.707 1.00 0.00 TIP3 H +ATOM 71931 OH2 TIP3 15889 6.018 19.263 -44.906 1.00 0.00 TIP3 O +ATOM 71932 H1 TIP3 15889 6.314 18.720 -44.157 1.00 0.00 TIP3 H +ATOM 71933 H2 TIP3 15889 6.169 20.151 -44.511 1.00 0.00 TIP3 H +ATOM 71934 OH2 TIP3 15890 8.006 34.378 -46.499 1.00 0.00 TIP3 O +ATOM 71935 H1 TIP3 15890 8.953 34.567 -46.656 1.00 0.00 TIP3 H +ATOM 71936 H2 TIP3 15890 7.821 33.834 -47.287 1.00 0.00 TIP3 H +ATOM 71937 OH2 TIP3 15891 14.666 33.855 -43.730 1.00 0.00 TIP3 O +ATOM 71938 H1 TIP3 15891 14.483 33.072 -44.301 1.00 0.00 TIP3 H +ATOM 71939 H2 TIP3 15891 14.608 34.592 -44.378 1.00 0.00 TIP3 H +ATOM 71940 OH2 TIP3 15892 0.053 18.031 -32.326 1.00 0.00 TIP3 O +ATOM 71941 H1 TIP3 15892 -0.197 17.208 -31.851 1.00 0.00 TIP3 H +ATOM 71942 H2 TIP3 15892 0.962 17.993 -31.941 1.00 0.00 TIP3 H +ATOM 71943 OH2 TIP3 15893 1.715 16.890 -30.833 1.00 0.00 TIP3 O +ATOM 71944 H1 TIP3 15893 2.686 17.085 -30.920 1.00 0.00 TIP3 H +ATOM 71945 H2 TIP3 15893 1.897 16.485 -29.963 1.00 0.00 TIP3 H +ATOM 71946 OH2 TIP3 15894 0.896 34.072 -47.857 1.00 0.00 TIP3 O +ATOM 71947 H1 TIP3 15894 0.596 34.303 -46.966 1.00 0.00 TIP3 H +ATOM 71948 H2 TIP3 15894 1.649 33.477 -47.678 1.00 0.00 TIP3 H +ATOM 71949 OH2 TIP3 15895 10.747 16.640 -30.273 1.00 0.00 TIP3 O +ATOM 71950 H1 TIP3 15895 10.744 16.059 -29.481 1.00 0.00 TIP3 H +ATOM 71951 H2 TIP3 15895 11.624 16.489 -30.665 1.00 0.00 TIP3 H +ATOM 71952 OH2 TIP3 15896 13.611 32.353 -31.634 1.00 0.00 TIP3 O +ATOM 71953 H1 TIP3 15896 12.970 32.514 -32.343 1.00 0.00 TIP3 H +ATOM 71954 H2 TIP3 15896 13.986 33.267 -31.500 1.00 0.00 TIP3 H +ATOM 71955 OH2 TIP3 15897 28.306 26.585 -41.809 1.00 0.00 TIP3 O +ATOM 71956 H1 TIP3 15897 28.244 27.573 -41.855 1.00 0.00 TIP3 H +ATOM 71957 H2 TIP3 15897 27.562 26.313 -42.384 1.00 0.00 TIP3 H +ATOM 71958 OH2 TIP3 15898 27.415 25.612 -38.299 1.00 0.00 TIP3 O +ATOM 71959 H1 TIP3 15898 27.205 25.163 -37.457 1.00 0.00 TIP3 H +ATOM 71960 H2 TIP3 15898 26.740 25.237 -38.896 1.00 0.00 TIP3 H +ATOM 71961 OH2 TIP3 15899 19.582 25.459 -36.660 1.00 0.00 TIP3 O +ATOM 71962 H1 TIP3 15899 19.654 24.753 -35.986 1.00 0.00 TIP3 H +ATOM 71963 H2 TIP3 15899 20.334 26.019 -36.416 1.00 0.00 TIP3 H +ATOM 71964 OH2 TIP3 15900 30.846 28.644 -39.902 1.00 0.00 TIP3 O +ATOM 71965 H1 TIP3 15900 30.487 28.071 -39.240 1.00 0.00 TIP3 H +ATOM 71966 H2 TIP3 15900 30.972 29.431 -39.327 1.00 0.00 TIP3 H +ATOM 71967 OH2 TIP3 15901 20.483 29.871 -38.137 1.00 0.00 TIP3 O +ATOM 71968 H1 TIP3 15901 20.205 28.995 -38.469 1.00 0.00 TIP3 H +ATOM 71969 H2 TIP3 15901 21.448 29.738 -38.147 1.00 0.00 TIP3 H +ATOM 71970 OH2 TIP3 15902 17.137 23.416 -42.658 1.00 0.00 TIP3 O +ATOM 71971 H1 TIP3 15902 16.704 24.286 -42.732 1.00 0.00 TIP3 H +ATOM 71972 H2 TIP3 15902 16.572 22.875 -43.219 1.00 0.00 TIP3 H +ATOM 71973 OH2 TIP3 15903 17.876 25.693 -40.487 1.00 0.00 TIP3 O +ATOM 71974 H1 TIP3 15903 18.174 24.855 -40.080 1.00 0.00 TIP3 H +ATOM 71975 H2 TIP3 15903 18.523 25.814 -41.200 1.00 0.00 TIP3 H +ATOM 71976 OH2 TIP3 15904 27.998 33.863 -39.678 1.00 0.00 TIP3 O +ATOM 71977 H1 TIP3 15904 28.678 33.209 -39.973 1.00 0.00 TIP3 H +ATOM 71978 H2 TIP3 15904 27.764 33.483 -38.831 1.00 0.00 TIP3 H +ATOM 71979 OH2 TIP3 15905 25.609 28.144 -37.678 1.00 0.00 TIP3 O +ATOM 71980 H1 TIP3 15905 25.926 27.558 -38.378 1.00 0.00 TIP3 H +ATOM 71981 H2 TIP3 15905 26.431 28.342 -37.190 1.00 0.00 TIP3 H +ATOM 71982 OH2 TIP3 15906 34.136 19.889 -36.991 1.00 0.00 TIP3 O +ATOM 71983 H1 TIP3 15906 34.383 20.450 -36.227 1.00 0.00 TIP3 H +ATOM 71984 H2 TIP3 15906 34.799 20.183 -37.637 1.00 0.00 TIP3 H +ATOM 71985 OH2 TIP3 15907 28.716 22.607 -37.408 1.00 0.00 TIP3 O +ATOM 71986 H1 TIP3 15907 28.999 21.670 -37.314 1.00 0.00 TIP3 H +ATOM 71987 H2 TIP3 15907 28.731 22.725 -38.366 1.00 0.00 TIP3 H +ATOM 71988 OH2 TIP3 15908 21.902 20.698 -40.237 1.00 0.00 TIP3 O +ATOM 71989 H1 TIP3 15908 21.986 21.550 -40.733 1.00 0.00 TIP3 H +ATOM 71990 H2 TIP3 15908 21.465 20.164 -40.938 1.00 0.00 TIP3 H +ATOM 71991 OH2 TIP3 15909 29.609 20.918 -41.728 1.00 0.00 TIP3 O +ATOM 71992 H1 TIP3 15909 30.246 20.450 -41.144 1.00 0.00 TIP3 H +ATOM 71993 H2 TIP3 15909 30.211 21.366 -42.342 1.00 0.00 TIP3 H +ATOM 71994 OH2 TIP3 15910 18.495 23.128 -39.469 1.00 0.00 TIP3 O +ATOM 71995 H1 TIP3 15910 19.158 22.596 -39.002 1.00 0.00 TIP3 H +ATOM 71996 H2 TIP3 15910 18.634 22.818 -40.383 1.00 0.00 TIP3 H +ATOM 71997 OH2 TIP3 15911 23.611 24.686 -40.078 1.00 0.00 TIP3 O +ATOM 71998 H1 TIP3 15911 24.308 24.106 -39.755 1.00 0.00 TIP3 H +ATOM 71999 H2 TIP3 15911 23.147 24.076 -40.685 1.00 0.00 TIP3 H +ATOM 72000 OH2 TIP3 15912 34.630 21.258 -34.732 1.00 0.00 TIP3 O +ATOM 72001 H1 TIP3 15912 34.034 22.032 -34.877 1.00 0.00 TIP3 H +ATOM 72002 H2 TIP3 15912 34.635 21.185 -33.770 1.00 0.00 TIP3 H +ATOM 72003 OH2 TIP3 15913 20.782 19.618 -36.161 1.00 0.00 TIP3 O +ATOM 72004 H1 TIP3 15913 20.519 20.234 -36.888 1.00 0.00 TIP3 H +ATOM 72005 H2 TIP3 15913 20.130 19.863 -35.461 1.00 0.00 TIP3 H +ATOM 72006 OH2 TIP3 15914 28.070 29.081 -42.593 1.00 0.00 TIP3 O +ATOM 72007 H1 TIP3 15914 27.877 28.888 -43.523 1.00 0.00 TIP3 H +ATOM 72008 H2 TIP3 15914 27.823 30.032 -42.543 1.00 0.00 TIP3 H +ATOM 72009 OH2 TIP3 15915 23.298 27.270 -35.973 1.00 0.00 TIP3 O +ATOM 72010 H1 TIP3 15915 22.601 27.906 -35.720 1.00 0.00 TIP3 H +ATOM 72011 H2 TIP3 15915 24.006 27.866 -36.266 1.00 0.00 TIP3 H +ATOM 72012 OH2 TIP3 15916 31.307 20.294 -39.690 1.00 0.00 TIP3 O +ATOM 72013 H1 TIP3 15916 31.264 19.385 -39.370 1.00 0.00 TIP3 H +ATOM 72014 H2 TIP3 15916 32.155 20.547 -39.288 1.00 0.00 TIP3 H +ATOM 72015 OH2 TIP3 15917 20.422 21.425 -38.105 1.00 0.00 TIP3 O +ATOM 72016 H1 TIP3 15917 20.998 22.159 -37.798 1.00 0.00 TIP3 H +ATOM 72017 H2 TIP3 15917 20.908 21.114 -38.909 1.00 0.00 TIP3 H +ATOM 72018 OH2 TIP3 15918 21.778 29.304 -35.086 1.00 0.00 TIP3 O +ATOM 72019 H1 TIP3 15918 21.694 30.182 -35.495 1.00 0.00 TIP3 H +ATOM 72020 H2 TIP3 15918 20.873 29.204 -34.694 1.00 0.00 TIP3 H +ATOM 72021 OH2 TIP3 15919 17.811 28.844 -44.339 1.00 0.00 TIP3 O +ATOM 72022 H1 TIP3 15919 17.595 29.262 -45.191 1.00 0.00 TIP3 H +ATOM 72023 H2 TIP3 15919 17.941 29.630 -43.769 1.00 0.00 TIP3 H +ATOM 72024 OH2 TIP3 15920 31.392 30.516 -37.590 1.00 0.00 TIP3 O +ATOM 72025 H1 TIP3 15920 30.444 30.713 -37.421 1.00 0.00 TIP3 H +ATOM 72026 H2 TIP3 15920 31.727 31.413 -37.785 1.00 0.00 TIP3 H +ATOM 72027 OH2 TIP3 15921 31.802 18.798 -36.173 1.00 0.00 TIP3 O +ATOM 72028 H1 TIP3 15921 31.102 19.455 -36.257 1.00 0.00 TIP3 H +ATOM 72029 H2 TIP3 15921 32.538 19.218 -36.679 1.00 0.00 TIP3 H +ATOM 72030 OH2 TIP3 15922 24.669 17.032 -38.553 1.00 0.00 TIP3 O +ATOM 72031 H1 TIP3 15922 24.680 16.097 -38.865 1.00 0.00 TIP3 H +ATOM 72032 H2 TIP3 15922 23.774 17.263 -38.304 1.00 0.00 TIP3 H +ATOM 72033 OH2 TIP3 15923 29.715 32.362 -40.967 1.00 0.00 TIP3 O +ATOM 72034 H1 TIP3 15923 30.098 31.634 -41.499 1.00 0.00 TIP3 H +ATOM 72035 H2 TIP3 15923 30.212 33.124 -41.340 1.00 0.00 TIP3 H +ATOM 72036 OH2 TIP3 15924 30.880 30.285 -42.481 1.00 0.00 TIP3 O +ATOM 72037 H1 TIP3 15924 30.628 29.581 -43.103 1.00 0.00 TIP3 H +ATOM 72038 H2 TIP3 15924 30.964 29.791 -41.647 1.00 0.00 TIP3 H +ATOM 72039 OH2 TIP3 15925 32.505 28.876 -33.967 1.00 0.00 TIP3 O +ATOM 72040 H1 TIP3 15925 32.715 28.198 -34.647 1.00 0.00 TIP3 H +ATOM 72041 H2 TIP3 15925 32.780 29.697 -34.419 1.00 0.00 TIP3 H +ATOM 72042 OH2 TIP3 15926 27.047 25.770 -44.163 1.00 0.00 TIP3 O +ATOM 72043 H1 TIP3 15926 26.337 26.293 -44.577 1.00 0.00 TIP3 H +ATOM 72044 H2 TIP3 15926 27.743 25.783 -44.862 1.00 0.00 TIP3 H +ATOM 72045 OH2 TIP3 15927 26.783 23.687 -46.753 1.00 0.00 TIP3 O +ATOM 72046 H1 TIP3 15927 27.525 24.252 -46.465 1.00 0.00 TIP3 H +ATOM 72047 H2 TIP3 15927 27.146 23.662 -47.649 1.00 0.00 TIP3 H +ATOM 72048 OH2 TIP3 15928 34.401 25.134 -35.954 1.00 0.00 TIP3 O +ATOM 72049 H1 TIP3 15928 33.818 25.916 -35.868 1.00 0.00 TIP3 H +ATOM 72050 H2 TIP3 15928 34.979 25.449 -36.683 1.00 0.00 TIP3 H +ATOM 72051 OH2 TIP3 15929 30.653 26.077 -43.138 1.00 0.00 TIP3 O +ATOM 72052 H1 TIP3 15929 29.728 26.156 -42.813 1.00 0.00 TIP3 H +ATOM 72053 H2 TIP3 15929 31.003 25.231 -42.799 1.00 0.00 TIP3 H +ATOM 72054 OH2 TIP3 15930 30.433 24.131 -34.114 1.00 0.00 TIP3 O +ATOM 72055 H1 TIP3 15930 30.433 24.974 -33.635 1.00 0.00 TIP3 H +ATOM 72056 H2 TIP3 15930 29.787 24.374 -34.806 1.00 0.00 TIP3 H +ATOM 72057 OH2 TIP3 15931 22.097 26.599 -41.319 1.00 0.00 TIP3 O +ATOM 72058 H1 TIP3 15931 21.769 26.254 -42.191 1.00 0.00 TIP3 H +ATOM 72059 H2 TIP3 15931 22.725 25.895 -41.044 1.00 0.00 TIP3 H +ATOM 72060 OH2 TIP3 15932 23.391 29.946 -38.593 1.00 0.00 TIP3 O +ATOM 72061 H1 TIP3 15932 23.413 29.571 -39.497 1.00 0.00 TIP3 H +ATOM 72062 H2 TIP3 15932 24.221 29.611 -38.213 1.00 0.00 TIP3 H +ATOM 72063 OH2 TIP3 15933 22.398 25.361 -37.663 1.00 0.00 TIP3 O +ATOM 72064 H1 TIP3 15933 22.898 25.467 -38.502 1.00 0.00 TIP3 H +ATOM 72065 H2 TIP3 15933 22.830 26.030 -37.084 1.00 0.00 TIP3 H +ATOM 72066 OH2 TIP3 15934 28.849 30.975 -36.950 1.00 0.00 TIP3 O +ATOM 72067 H1 TIP3 15934 28.549 31.617 -36.293 1.00 0.00 TIP3 H +ATOM 72068 H2 TIP3 15934 28.610 30.120 -36.533 1.00 0.00 TIP3 H +ATOM 72069 OH2 TIP3 15935 23.321 29.796 -32.969 1.00 0.00 TIP3 O +ATOM 72070 H1 TIP3 15935 22.909 30.654 -32.754 1.00 0.00 TIP3 H +ATOM 72071 H2 TIP3 15935 22.778 29.551 -33.768 1.00 0.00 TIP3 H +ATOM 72072 OH2 TIP3 15936 29.353 25.280 -45.369 1.00 0.00 TIP3 O +ATOM 72073 H1 TIP3 15936 30.089 25.421 -44.763 1.00 0.00 TIP3 H +ATOM 72074 H2 TIP3 15936 29.700 25.564 -46.264 1.00 0.00 TIP3 H +ATOM 72075 OH2 TIP3 15937 20.359 25.974 -33.872 1.00 0.00 TIP3 O +ATOM 72076 H1 TIP3 15937 20.402 26.625 -33.159 1.00 0.00 TIP3 H +ATOM 72077 H2 TIP3 15937 19.400 25.998 -34.022 1.00 0.00 TIP3 H +ATOM 72078 OH2 TIP3 15938 27.143 31.896 -42.155 1.00 0.00 TIP3 O +ATOM 72079 H1 TIP3 15938 27.487 32.211 -41.311 1.00 0.00 TIP3 H +ATOM 72080 H2 TIP3 15938 26.513 32.585 -42.412 1.00 0.00 TIP3 H +ATOM 72081 OH2 TIP3 15939 21.598 31.734 -32.273 1.00 0.00 TIP3 O +ATOM 72082 H1 TIP3 15939 21.525 31.779 -33.252 1.00 0.00 TIP3 H +ATOM 72083 H2 TIP3 15939 20.646 31.780 -32.029 1.00 0.00 TIP3 H +ATOM 72084 OH2 TIP3 15940 33.077 16.867 -45.761 1.00 0.00 TIP3 O +ATOM 72085 H1 TIP3 15940 32.146 16.965 -45.463 1.00 0.00 TIP3 H +ATOM 72086 H2 TIP3 15940 33.309 17.750 -46.088 1.00 0.00 TIP3 H +ATOM 72087 OH2 TIP3 15941 20.736 25.692 -43.499 1.00 0.00 TIP3 O +ATOM 72088 H1 TIP3 15941 20.816 26.371 -44.202 1.00 0.00 TIP3 H +ATOM 72089 H2 TIP3 15941 20.545 24.908 -44.024 1.00 0.00 TIP3 H +ATOM 72090 OH2 TIP3 15942 34.215 31.280 -47.364 1.00 0.00 TIP3 O +ATOM 72091 H1 TIP3 15942 34.413 32.212 -47.165 1.00 0.00 TIP3 H +ATOM 72092 H2 TIP3 15942 35.119 30.908 -47.323 1.00 0.00 TIP3 H +ATOM 72093 OH2 TIP3 15943 17.153 28.094 -34.788 1.00 0.00 TIP3 O +ATOM 72094 H1 TIP3 15943 16.714 27.994 -35.651 1.00 0.00 TIP3 H +ATOM 72095 H2 TIP3 15943 17.293 27.146 -34.591 1.00 0.00 TIP3 H +ATOM 72096 OH2 TIP3 15944 16.926 30.803 -38.052 1.00 0.00 TIP3 O +ATOM 72097 H1 TIP3 15944 17.887 30.702 -38.092 1.00 0.00 TIP3 H +ATOM 72098 H2 TIP3 15944 16.842 31.632 -37.570 1.00 0.00 TIP3 H +ATOM 72099 OH2 TIP3 15945 35.117 31.560 -32.416 1.00 0.00 TIP3 O +ATOM 72100 H1 TIP3 15945 35.072 30.595 -32.411 1.00 0.00 TIP3 H +ATOM 72101 H2 TIP3 15945 34.246 31.760 -32.007 1.00 0.00 TIP3 H +ATOM 72102 OH2 TIP3 15946 26.118 31.015 -33.446 1.00 0.00 TIP3 O +ATOM 72103 H1 TIP3 15946 26.160 31.881 -32.978 1.00 0.00 TIP3 H +ATOM 72104 H2 TIP3 15946 25.210 30.698 -33.307 1.00 0.00 TIP3 H +ATOM 72105 OH2 TIP3 15947 26.611 34.774 -43.740 1.00 0.00 TIP3 O +ATOM 72106 H1 TIP3 15947 26.397 34.675 -44.687 1.00 0.00 TIP3 H +ATOM 72107 H2 TIP3 15947 26.541 35.731 -43.575 1.00 0.00 TIP3 H +ATOM 72108 OH2 TIP3 15948 20.122 33.745 -41.833 1.00 0.00 TIP3 O +ATOM 72109 H1 TIP3 15948 20.372 33.239 -41.033 1.00 0.00 TIP3 H +ATOM 72110 H2 TIP3 15948 19.372 33.213 -42.149 1.00 0.00 TIP3 H +ATOM 72111 OH2 TIP3 15949 29.634 34.030 -46.748 1.00 0.00 TIP3 O +ATOM 72112 H1 TIP3 15949 30.090 33.256 -47.152 1.00 0.00 TIP3 H +ATOM 72113 H2 TIP3 15949 29.621 33.772 -45.803 1.00 0.00 TIP3 H +ATOM 72114 OH2 TIP3 15950 29.320 33.938 -43.982 1.00 0.00 TIP3 O +ATOM 72115 H1 TIP3 15950 28.363 34.041 -43.811 1.00 0.00 TIP3 H +ATOM 72116 H2 TIP3 15950 29.520 33.189 -43.396 1.00 0.00 TIP3 H +ATOM 72117 OH2 TIP3 15951 32.340 23.002 -31.932 1.00 0.00 TIP3 O +ATOM 72118 H1 TIP3 15951 31.785 23.405 -32.620 1.00 0.00 TIP3 H +ATOM 72119 H2 TIP3 15951 32.273 22.060 -32.174 1.00 0.00 TIP3 H +ATOM 72120 OH2 TIP3 15952 19.463 29.375 -33.887 1.00 0.00 TIP3 O +ATOM 72121 H1 TIP3 15952 19.638 29.005 -32.998 1.00 0.00 TIP3 H +ATOM 72122 H2 TIP3 15952 18.577 29.014 -34.108 1.00 0.00 TIP3 H +ATOM 72123 OH2 TIP3 15953 22.256 18.182 -37.843 1.00 0.00 TIP3 O +ATOM 72124 H1 TIP3 15953 21.361 18.140 -38.194 1.00 0.00 TIP3 H +ATOM 72125 H2 TIP3 15953 22.088 18.942 -37.250 1.00 0.00 TIP3 H +ATOM 72126 OH2 TIP3 15954 26.794 17.520 -34.622 1.00 0.00 TIP3 O +ATOM 72127 H1 TIP3 15954 27.178 17.088 -33.831 1.00 0.00 TIP3 H +ATOM 72128 H2 TIP3 15954 25.823 17.425 -34.461 1.00 0.00 TIP3 H +ATOM 72129 OH2 TIP3 15955 30.039 21.397 -33.695 1.00 0.00 TIP3 O +ATOM 72130 H1 TIP3 15955 29.471 21.154 -32.925 1.00 0.00 TIP3 H +ATOM 72131 H2 TIP3 15955 29.856 22.329 -33.898 1.00 0.00 TIP3 H +ATOM 72132 OH2 TIP3 15956 31.280 26.405 -47.511 1.00 0.00 TIP3 O +ATOM 72133 H1 TIP3 15956 30.831 26.122 -48.351 1.00 0.00 TIP3 H +ATOM 72134 H2 TIP3 15956 32.126 26.753 -47.817 1.00 0.00 TIP3 H +ATOM 72135 OH2 TIP3 15957 26.445 20.018 -47.240 1.00 0.00 TIP3 O +ATOM 72136 H1 TIP3 15957 26.039 20.027 -46.353 1.00 0.00 TIP3 H +ATOM 72137 H2 TIP3 15957 26.059 19.208 -47.608 1.00 0.00 TIP3 H +ATOM 72138 OH2 TIP3 15958 22.253 22.852 -36.632 1.00 0.00 TIP3 O +ATOM 72139 H1 TIP3 15958 21.486 22.842 -36.030 1.00 0.00 TIP3 H +ATOM 72140 H2 TIP3 15958 22.174 23.748 -37.041 1.00 0.00 TIP3 H +ATOM 72141 OH2 TIP3 15959 22.212 22.853 -41.770 1.00 0.00 TIP3 O +ATOM 72142 H1 TIP3 15959 21.266 22.710 -41.946 1.00 0.00 TIP3 H +ATOM 72143 H2 TIP3 15959 22.565 22.730 -42.683 1.00 0.00 TIP3 H +ATOM 72144 OH2 TIP3 15960 27.807 23.522 -42.984 1.00 0.00 TIP3 O +ATOM 72145 H1 TIP3 15960 27.274 24.238 -43.424 1.00 0.00 TIP3 H +ATOM 72146 H2 TIP3 15960 28.343 23.257 -43.763 1.00 0.00 TIP3 H +ATOM 72147 OH2 TIP3 15961 26.710 23.709 -31.568 1.00 0.00 TIP3 O +ATOM 72148 H1 TIP3 15961 26.247 22.866 -31.343 1.00 0.00 TIP3 H +ATOM 72149 H2 TIP3 15961 27.594 23.558 -31.192 1.00 0.00 TIP3 H +ATOM 72150 OH2 TIP3 15962 28.669 22.969 -40.212 1.00 0.00 TIP3 O +ATOM 72151 H1 TIP3 15962 28.417 23.480 -41.008 1.00 0.00 TIP3 H +ATOM 72152 H2 TIP3 15962 28.957 22.150 -40.679 1.00 0.00 TIP3 H +ATOM 72153 OH2 TIP3 15963 19.759 23.058 -35.050 1.00 0.00 TIP3 O +ATOM 72154 H1 TIP3 15963 19.965 23.455 -34.184 1.00 0.00 TIP3 H +ATOM 72155 H2 TIP3 15963 19.460 22.172 -34.799 1.00 0.00 TIP3 H +ATOM 72156 OH2 TIP3 15964 23.123 20.286 -48.272 1.00 0.00 TIP3 O +ATOM 72157 H1 TIP3 15964 22.758 20.145 -47.373 1.00 0.00 TIP3 H +ATOM 72158 H2 TIP3 15964 22.497 20.943 -48.609 1.00 0.00 TIP3 H +ATOM 72159 OH2 TIP3 15965 16.490 20.162 -40.993 1.00 0.00 TIP3 O +ATOM 72160 H1 TIP3 15965 17.184 20.145 -40.303 1.00 0.00 TIP3 H +ATOM 72161 H2 TIP3 15965 16.950 19.822 -41.784 1.00 0.00 TIP3 H +ATOM 72162 OH2 TIP3 15966 17.762 20.898 -45.676 1.00 0.00 TIP3 O +ATOM 72163 H1 TIP3 15966 18.322 21.481 -46.228 1.00 0.00 TIP3 H +ATOM 72164 H2 TIP3 15966 17.074 21.536 -45.388 1.00 0.00 TIP3 H +ATOM 72165 OH2 TIP3 15967 27.942 24.509 -35.725 1.00 0.00 TIP3 O +ATOM 72166 H1 TIP3 15967 28.324 23.765 -36.233 1.00 0.00 TIP3 H +ATOM 72167 H2 TIP3 15967 27.457 24.050 -35.011 1.00 0.00 TIP3 H +ATOM 72168 OH2 TIP3 15968 24.653 20.593 -40.745 1.00 0.00 TIP3 O +ATOM 72169 H1 TIP3 15968 23.669 20.527 -40.660 1.00 0.00 TIP3 H +ATOM 72170 H2 TIP3 15968 24.926 20.074 -39.991 1.00 0.00 TIP3 H +ATOM 72171 OH2 TIP3 15969 19.472 21.986 -41.845 1.00 0.00 TIP3 O +ATOM 72172 H1 TIP3 15969 18.699 22.248 -42.382 1.00 0.00 TIP3 H +ATOM 72173 H2 TIP3 15969 19.826 21.229 -42.345 1.00 0.00 TIP3 H +ATOM 72174 OH2 TIP3 15970 23.207 21.715 -44.149 1.00 0.00 TIP3 O +ATOM 72175 H1 TIP3 15970 24.105 22.098 -44.097 1.00 0.00 TIP3 H +ATOM 72176 H2 TIP3 15970 22.882 22.477 -44.697 1.00 0.00 TIP3 H +ATOM 72177 OH2 TIP3 15971 29.033 19.940 -37.654 1.00 0.00 TIP3 O +ATOM 72178 H1 TIP3 15971 28.488 19.745 -36.856 1.00 0.00 TIP3 H +ATOM 72179 H2 TIP3 15971 28.735 19.282 -38.301 1.00 0.00 TIP3 H +ATOM 72180 OH2 TIP3 15972 21.644 22.776 -46.959 1.00 0.00 TIP3 O +ATOM 72181 H1 TIP3 15972 21.265 22.899 -47.845 1.00 0.00 TIP3 H +ATOM 72182 H2 TIP3 15972 22.439 23.340 -46.991 1.00 0.00 TIP3 H +ATOM 72183 OH2 TIP3 15973 32.369 35.360 -31.264 1.00 0.00 TIP3 O +ATOM 72184 H1 TIP3 15973 32.607 35.736 -32.124 1.00 0.00 TIP3 H +ATOM 72185 H2 TIP3 15973 33.038 35.771 -30.693 1.00 0.00 TIP3 H +ATOM 72186 OH2 TIP3 15974 20.017 27.892 -31.657 1.00 0.00 TIP3 O +ATOM 72187 H1 TIP3 15974 20.718 27.991 -31.008 1.00 0.00 TIP3 H +ATOM 72188 H2 TIP3 15974 19.231 27.897 -31.071 1.00 0.00 TIP3 H +ATOM 72189 OH2 TIP3 15975 25.931 23.376 -38.884 1.00 0.00 TIP3 O +ATOM 72190 H1 TIP3 15975 26.616 22.989 -39.424 1.00 0.00 TIP3 H +ATOM 72191 H2 TIP3 15975 25.795 22.823 -38.094 1.00 0.00 TIP3 H +ATOM 72192 OH2 TIP3 15976 21.054 19.391 -42.444 1.00 0.00 TIP3 O +ATOM 72193 H1 TIP3 15976 20.718 18.485 -42.530 1.00 0.00 TIP3 H +ATOM 72194 H2 TIP3 15976 21.832 19.365 -43.030 1.00 0.00 TIP3 H +ATOM 72195 OH2 TIP3 15977 24.714 21.595 -36.546 1.00 0.00 TIP3 O +ATOM 72196 H1 TIP3 15977 23.863 22.086 -36.447 1.00 0.00 TIP3 H +ATOM 72197 H2 TIP3 15977 25.228 21.953 -35.794 1.00 0.00 TIP3 H +ATOM 72198 OH2 TIP3 15978 25.285 27.779 -44.754 1.00 0.00 TIP3 O +ATOM 72199 H1 TIP3 15978 24.490 27.403 -45.197 1.00 0.00 TIP3 H +ATOM 72200 H2 TIP3 15978 24.953 27.936 -43.849 1.00 0.00 TIP3 H +ATOM 72201 OH2 TIP3 15979 32.487 27.007 -36.028 1.00 0.00 TIP3 O +ATOM 72202 H1 TIP3 15979 33.010 27.539 -36.663 1.00 0.00 TIP3 H +ATOM 72203 H2 TIP3 15979 31.603 27.081 -36.424 1.00 0.00 TIP3 H +ATOM 72204 OH2 TIP3 15980 29.100 20.636 -46.643 1.00 0.00 TIP3 O +ATOM 72205 H1 TIP3 15980 28.146 20.791 -46.809 1.00 0.00 TIP3 H +ATOM 72206 H2 TIP3 15980 29.404 21.506 -46.311 1.00 0.00 TIP3 H +ATOM 72207 OH2 TIP3 15981 26.679 28.100 -33.595 1.00 0.00 TIP3 O +ATOM 72208 H1 TIP3 15981 26.412 27.649 -32.789 1.00 0.00 TIP3 H +ATOM 72209 H2 TIP3 15981 26.486 29.029 -33.429 1.00 0.00 TIP3 H +ATOM 72210 OH2 TIP3 15982 29.806 22.596 -45.025 1.00 0.00 TIP3 O +ATOM 72211 H1 TIP3 15982 30.684 22.431 -44.634 1.00 0.00 TIP3 H +ATOM 72212 H2 TIP3 15982 29.912 23.386 -45.587 1.00 0.00 TIP3 H +ATOM 72213 OH2 TIP3 15983 20.358 27.225 -39.020 1.00 0.00 TIP3 O +ATOM 72214 H1 TIP3 15983 21.010 27.118 -39.739 1.00 0.00 TIP3 H +ATOM 72215 H2 TIP3 15983 20.424 26.385 -38.535 1.00 0.00 TIP3 H +ATOM 72216 OH2 TIP3 15984 27.307 29.295 -45.763 1.00 0.00 TIP3 O +ATOM 72217 H1 TIP3 15984 26.941 30.138 -45.416 1.00 0.00 TIP3 H +ATOM 72218 H2 TIP3 15984 26.605 28.639 -45.551 1.00 0.00 TIP3 H +ATOM 72219 OH2 TIP3 15985 17.368 25.618 -33.746 1.00 0.00 TIP3 O +ATOM 72220 H1 TIP3 15985 17.506 25.157 -32.894 1.00 0.00 TIP3 H +ATOM 72221 H2 TIP3 15985 16.759 25.044 -34.238 1.00 0.00 TIP3 H +ATOM 72222 OH2 TIP3 15986 24.372 25.201 -31.568 1.00 0.00 TIP3 O +ATOM 72223 H1 TIP3 15986 24.007 24.814 -32.385 1.00 0.00 TIP3 H +ATOM 72224 H2 TIP3 15986 25.275 24.819 -31.611 1.00 0.00 TIP3 H +ATOM 72225 OH2 TIP3 15987 29.048 30.474 -33.563 1.00 0.00 TIP3 O +ATOM 72226 H1 TIP3 15987 28.139 30.692 -33.822 1.00 0.00 TIP3 H +ATOM 72227 H2 TIP3 15987 29.016 30.823 -32.652 1.00 0.00 TIP3 H +ATOM 72228 OH2 TIP3 15988 34.731 22.662 -45.258 1.00 0.00 TIP3 O +ATOM 72229 H1 TIP3 15988 34.155 22.380 -45.996 1.00 0.00 TIP3 H +ATOM 72230 H2 TIP3 15988 34.725 23.620 -45.454 1.00 0.00 TIP3 H +ATOM 72231 OH2 TIP3 15989 34.594 28.574 -32.241 1.00 0.00 TIP3 O +ATOM 72232 H1 TIP3 15989 33.749 28.769 -32.716 1.00 0.00 TIP3 H +ATOM 72233 H2 TIP3 15989 35.161 28.456 -33.051 1.00 0.00 TIP3 H +ATOM 72234 OH2 TIP3 15990 32.977 31.497 -44.852 1.00 0.00 TIP3 O +ATOM 72235 H1 TIP3 15990 32.634 30.673 -44.488 1.00 0.00 TIP3 H +ATOM 72236 H2 TIP3 15990 33.322 31.248 -45.725 1.00 0.00 TIP3 H +ATOM 72237 OH2 TIP3 15991 30.209 26.351 -37.700 1.00 0.00 TIP3 O +ATOM 72238 H1 TIP3 15991 29.260 26.128 -37.620 1.00 0.00 TIP3 H +ATOM 72239 H2 TIP3 15991 30.655 25.499 -37.852 1.00 0.00 TIP3 H +ATOM 72240 OH2 TIP3 15992 22.678 30.671 -41.347 1.00 0.00 TIP3 O +ATOM 72241 H1 TIP3 15992 23.219 31.381 -41.743 1.00 0.00 TIP3 H +ATOM 72242 H2 TIP3 15992 21.950 30.743 -42.005 1.00 0.00 TIP3 H +ATOM 72243 OH2 TIP3 15993 18.488 25.503 -47.085 1.00 0.00 TIP3 O +ATOM 72244 H1 TIP3 15993 19.063 26.139 -46.623 1.00 0.00 TIP3 H +ATOM 72245 H2 TIP3 15993 17.595 25.797 -46.826 1.00 0.00 TIP3 H +ATOM 72246 OH2 TIP3 15994 24.162 28.336 -42.059 1.00 0.00 TIP3 O +ATOM 72247 H1 TIP3 15994 23.780 29.234 -42.068 1.00 0.00 TIP3 H +ATOM 72248 H2 TIP3 15994 23.426 27.810 -41.695 1.00 0.00 TIP3 H +ATOM 72249 OH2 TIP3 15995 24.606 32.538 -35.685 1.00 0.00 TIP3 O +ATOM 72250 H1 TIP3 15995 25.072 33.326 -35.997 1.00 0.00 TIP3 H +ATOM 72251 H2 TIP3 15995 25.276 32.176 -35.088 1.00 0.00 TIP3 H +ATOM 72252 OH2 TIP3 15996 22.933 33.507 -42.216 1.00 0.00 TIP3 O +ATOM 72253 H1 TIP3 15996 21.979 33.460 -42.453 1.00 0.00 TIP3 H +ATOM 72254 H2 TIP3 15996 23.141 34.450 -42.255 1.00 0.00 TIP3 H +ATOM 72255 OH2 TIP3 15997 28.042 28.446 -36.118 1.00 0.00 TIP3 O +ATOM 72256 H1 TIP3 15997 27.784 28.341 -35.175 1.00 0.00 TIP3 H +ATOM 72257 H2 TIP3 15997 28.739 27.784 -36.212 1.00 0.00 TIP3 H +ATOM 72258 OH2 TIP3 15998 30.511 29.672 -46.966 1.00 0.00 TIP3 O +ATOM 72259 H1 TIP3 15998 30.775 29.102 -46.215 1.00 0.00 TIP3 H +ATOM 72260 H2 TIP3 15998 29.572 29.421 -46.973 1.00 0.00 TIP3 H +ATOM 72261 OH2 TIP3 15999 30.935 33.082 -33.638 1.00 0.00 TIP3 O +ATOM 72262 H1 TIP3 15999 30.215 32.616 -34.092 1.00 0.00 TIP3 H +ATOM 72263 H2 TIP3 15999 31.116 33.789 -34.294 1.00 0.00 TIP3 H +ATOM 72264 OH2 TIP3 16000 34.886 33.896 -46.741 1.00 0.00 TIP3 O +ATOM 72265 H1 TIP3 16000 35.544 34.563 -46.995 1.00 0.00 TIP3 H +ATOM 72266 H2 TIP3 16000 34.175 34.510 -46.447 1.00 0.00 TIP3 H +ATOM 72267 OH2 TIP3 16001 18.990 20.347 -34.200 1.00 0.00 TIP3 O +ATOM 72268 H1 TIP3 16001 18.083 20.688 -34.210 1.00 0.00 TIP3 H +ATOM 72269 H2 TIP3 16001 18.905 19.493 -33.747 1.00 0.00 TIP3 H +ATOM 72270 OH2 TIP3 16002 31.232 28.303 -44.675 1.00 0.00 TIP3 O +ATOM 72271 H1 TIP3 16002 30.987 27.439 -44.298 1.00 0.00 TIP3 H +ATOM 72272 H2 TIP3 16002 32.198 28.228 -44.657 1.00 0.00 TIP3 H +ATOM 72273 OH2 TIP3 16003 18.625 32.095 -35.823 1.00 0.00 TIP3 O +ATOM 72274 H1 TIP3 16003 18.976 31.194 -35.774 1.00 0.00 TIP3 H +ATOM 72275 H2 TIP3 16003 18.833 32.431 -34.936 1.00 0.00 TIP3 H +ATOM 72276 OH2 TIP3 16004 24.629 30.657 -48.530 1.00 0.00 TIP3 O +ATOM 72277 H1 TIP3 16004 24.658 29.872 -49.091 1.00 0.00 TIP3 H +ATOM 72278 H2 TIP3 16004 24.130 30.289 -47.756 1.00 0.00 TIP3 H +ATOM 72279 OH2 TIP3 16005 23.527 30.221 -46.145 1.00 0.00 TIP3 O +ATOM 72280 H1 TIP3 16005 23.571 29.663 -45.355 1.00 0.00 TIP3 H +ATOM 72281 H2 TIP3 16005 23.352 31.093 -45.709 1.00 0.00 TIP3 H +ATOM 72282 OH2 TIP3 16006 19.885 27.450 -45.595 1.00 0.00 TIP3 O +ATOM 72283 H1 TIP3 16006 19.218 27.864 -45.013 1.00 0.00 TIP3 H +ATOM 72284 H2 TIP3 16006 20.446 28.208 -45.841 1.00 0.00 TIP3 H +ATOM 72285 OH2 TIP3 16007 27.768 20.102 -35.269 1.00 0.00 TIP3 O +ATOM 72286 H1 TIP3 16007 28.469 20.195 -34.609 1.00 0.00 TIP3 H +ATOM 72287 H2 TIP3 16007 27.341 19.261 -34.988 1.00 0.00 TIP3 H +ATOM 72288 OH2 TIP3 16008 28.477 19.709 -44.192 1.00 0.00 TIP3 O +ATOM 72289 H1 TIP3 16008 28.687 20.146 -45.042 1.00 0.00 TIP3 H +ATOM 72290 H2 TIP3 16008 29.078 20.129 -43.577 1.00 0.00 TIP3 H +ATOM 72291 OH2 TIP3 16009 26.257 31.862 -45.306 1.00 0.00 TIP3 O +ATOM 72292 H1 TIP3 16009 25.356 32.278 -45.274 1.00 0.00 TIP3 H +ATOM 72293 H2 TIP3 16009 26.698 32.443 -45.930 1.00 0.00 TIP3 H +ATOM 72294 OH2 TIP3 16010 25.812 21.376 -43.306 1.00 0.00 TIP3 O +ATOM 72295 H1 TIP3 16010 26.477 22.082 -43.270 1.00 0.00 TIP3 H +ATOM 72296 H2 TIP3 16010 25.384 21.312 -42.436 1.00 0.00 TIP3 H +ATOM 72297 OH2 TIP3 16011 26.311 22.475 -34.154 1.00 0.00 TIP3 O +ATOM 72298 H1 TIP3 16011 26.347 23.013 -33.342 1.00 0.00 TIP3 H +ATOM 72299 H2 TIP3 16011 26.944 21.762 -34.012 1.00 0.00 TIP3 H +ATOM 72300 OH2 TIP3 16012 26.440 18.694 -42.692 1.00 0.00 TIP3 O +ATOM 72301 H1 TIP3 16012 26.240 19.097 -41.850 1.00 0.00 TIP3 H +ATOM 72302 H2 TIP3 16012 27.310 19.060 -42.949 1.00 0.00 TIP3 H +ATOM 72303 OH2 TIP3 16013 23.859 33.007 -45.477 1.00 0.00 TIP3 O +ATOM 72304 H1 TIP3 16013 23.686 33.852 -45.953 1.00 0.00 TIP3 H +ATOM 72305 H2 TIP3 16013 23.270 33.095 -44.699 1.00 0.00 TIP3 H +ATOM 72306 OH2 TIP3 16014 22.191 19.612 -45.757 1.00 0.00 TIP3 O +ATOM 72307 H1 TIP3 16014 22.155 20.506 -45.359 1.00 0.00 TIP3 H +ATOM 72308 H2 TIP3 16014 23.108 19.387 -45.491 1.00 0.00 TIP3 H +ATOM 72309 OH2 TIP3 16015 32.419 20.333 -33.276 1.00 0.00 TIP3 O +ATOM 72310 H1 TIP3 16015 31.489 20.642 -33.408 1.00 0.00 TIP3 H +ATOM 72311 H2 TIP3 16015 32.724 20.287 -34.196 1.00 0.00 TIP3 H +ATOM 72312 OH2 TIP3 16016 31.131 23.862 -39.312 1.00 0.00 TIP3 O +ATOM 72313 H1 TIP3 16016 30.340 23.318 -39.442 1.00 0.00 TIP3 H +ATOM 72314 H2 TIP3 16016 31.678 23.254 -38.750 1.00 0.00 TIP3 H +ATOM 72315 OH2 TIP3 16017 20.418 30.056 -46.750 1.00 0.00 TIP3 O +ATOM 72316 H1 TIP3 16017 21.061 30.598 -46.233 1.00 0.00 TIP3 H +ATOM 72317 H2 TIP3 16017 21.003 29.583 -47.366 1.00 0.00 TIP3 H +ATOM 72318 OH2 TIP3 16018 18.759 22.725 -47.586 1.00 0.00 TIP3 O +ATOM 72319 H1 TIP3 16018 18.851 23.672 -47.354 1.00 0.00 TIP3 H +ATOM 72320 H2 TIP3 16018 17.863 22.611 -47.905 1.00 0.00 TIP3 H +ATOM 72321 OH2 TIP3 16019 32.128 33.330 -37.651 1.00 0.00 TIP3 O +ATOM 72322 H1 TIP3 16019 32.044 34.036 -38.322 1.00 0.00 TIP3 H +ATOM 72323 H2 TIP3 16019 33.093 33.399 -37.464 1.00 0.00 TIP3 H +ATOM 72324 OH2 TIP3 16020 19.378 17.548 -38.799 1.00 0.00 TIP3 O +ATOM 72325 H1 TIP3 16020 19.212 17.569 -39.772 1.00 0.00 TIP3 H +ATOM 72326 H2 TIP3 16020 18.935 16.708 -38.542 1.00 0.00 TIP3 H +ATOM 72327 OH2 TIP3 16021 18.547 31.424 -42.644 1.00 0.00 TIP3 O +ATOM 72328 H1 TIP3 16021 17.727 31.908 -42.799 1.00 0.00 TIP3 H +ATOM 72329 H2 TIP3 16021 19.102 31.785 -43.357 1.00 0.00 TIP3 H +ATOM 72330 OH2 TIP3 16022 18.463 33.588 -31.508 1.00 0.00 TIP3 O +ATOM 72331 H1 TIP3 16022 18.447 33.906 -30.592 1.00 0.00 TIP3 H +ATOM 72332 H2 TIP3 16022 17.499 33.400 -31.607 1.00 0.00 TIP3 H +ATOM 72333 OH2 TIP3 16023 22.383 32.820 -29.781 1.00 0.00 TIP3 O +ATOM 72334 H1 TIP3 16023 23.277 32.642 -29.447 1.00 0.00 TIP3 H +ATOM 72335 H2 TIP3 16023 22.474 32.836 -30.748 1.00 0.00 TIP3 H +ATOM 72336 OH2 TIP3 16024 26.567 32.542 -48.344 1.00 0.00 TIP3 O +ATOM 72337 H1 TIP3 16024 25.866 31.873 -48.152 1.00 0.00 TIP3 H +ATOM 72338 H2 TIP3 16024 27.285 31.950 -48.625 1.00 0.00 TIP3 H +ATOM 72339 OH2 TIP3 16025 28.880 31.391 -30.987 1.00 0.00 TIP3 O +ATOM 72340 H1 TIP3 16025 28.599 30.491 -30.724 1.00 0.00 TIP3 H +ATOM 72341 H2 TIP3 16025 29.711 31.515 -30.464 1.00 0.00 TIP3 H +ATOM 72342 OH2 TIP3 16026 31.148 32.251 -48.190 1.00 0.00 TIP3 O +ATOM 72343 H1 TIP3 16026 31.446 31.471 -47.683 1.00 0.00 TIP3 H +ATOM 72344 H2 TIP3 16026 31.905 32.476 -48.749 1.00 0.00 TIP3 H +ATOM 72345 OH2 TIP3 16027 17.623 27.810 -30.364 1.00 0.00 TIP3 O +ATOM 72346 H1 TIP3 16027 17.780 26.902 -30.683 1.00 0.00 TIP3 H +ATOM 72347 H2 TIP3 16027 16.943 28.111 -30.999 1.00 0.00 TIP3 H +ATOM 72348 OH2 TIP3 16028 21.980 28.170 -48.486 1.00 0.00 TIP3 O +ATOM 72349 H1 TIP3 16028 22.147 27.530 -47.765 1.00 0.00 TIP3 H +ATOM 72350 H2 TIP3 16028 22.815 28.061 -48.980 1.00 0.00 TIP3 H +ATOM 72351 OH2 TIP3 16029 24.283 27.860 -30.983 1.00 0.00 TIP3 O +ATOM 72352 H1 TIP3 16029 24.116 28.136 -31.907 1.00 0.00 TIP3 H +ATOM 72353 H2 TIP3 16029 24.450 26.889 -31.106 1.00 0.00 TIP3 H +ATOM 72354 OH2 TIP3 16030 27.509 29.413 -48.565 1.00 0.00 TIP3 O +ATOM 72355 H1 TIP3 16030 27.214 29.366 -47.641 1.00 0.00 TIP3 H +ATOM 72356 H2 TIP3 16030 27.320 28.473 -48.823 1.00 0.00 TIP3 H +ATOM 72357 OH2 TIP3 16031 30.006 27.677 -33.588 1.00 0.00 TIP3 O +ATOM 72358 H1 TIP3 16031 30.827 28.216 -33.625 1.00 0.00 TIP3 H +ATOM 72359 H2 TIP3 16031 29.374 28.407 -33.542 1.00 0.00 TIP3 H +ATOM 72360 OH2 TIP3 16032 18.516 25.026 -31.018 1.00 0.00 TIP3 O +ATOM 72361 H1 TIP3 16032 19.076 24.243 -31.070 1.00 0.00 TIP3 H +ATOM 72362 H2 TIP3 16032 18.399 25.126 -30.058 1.00 0.00 TIP3 H +ATOM 72363 OH2 TIP3 16033 23.165 26.898 -46.212 1.00 0.00 TIP3 O +ATOM 72364 H1 TIP3 16033 22.827 26.347 -45.460 1.00 0.00 TIP3 H +ATOM 72365 H2 TIP3 16033 23.601 26.121 -46.633 1.00 0.00 TIP3 H +ATOM 72366 OH2 TIP3 16034 22.464 23.995 -33.666 1.00 0.00 TIP3 O +ATOM 72367 H1 TIP3 16034 21.894 24.743 -33.425 1.00 0.00 TIP3 H +ATOM 72368 H2 TIP3 16034 22.895 24.371 -34.449 1.00 0.00 TIP3 H +ATOM 72369 OH2 TIP3 16035 24.337 24.548 -47.910 1.00 0.00 TIP3 O +ATOM 72370 H1 TIP3 16035 24.250 24.290 -48.838 1.00 0.00 TIP3 H +ATOM 72371 H2 TIP3 16035 25.266 24.346 -47.680 1.00 0.00 TIP3 H +ATOM 72372 OH2 TIP3 16036 27.564 26.628 -30.233 1.00 0.00 TIP3 O +ATOM 72373 H1 TIP3 16036 28.489 26.551 -30.514 1.00 0.00 TIP3 H +ATOM 72374 H2 TIP3 16036 27.391 25.802 -29.769 1.00 0.00 TIP3 H +ATOM 72375 OH2 TIP3 16037 33.749 26.773 -48.360 1.00 0.00 TIP3 O +ATOM 72376 H1 TIP3 16037 33.448 26.377 -49.204 1.00 0.00 TIP3 H +ATOM 72377 H2 TIP3 16037 33.684 27.740 -48.542 1.00 0.00 TIP3 H +ATOM 72378 OH2 TIP3 16038 22.885 21.390 -32.636 1.00 0.00 TIP3 O +ATOM 72379 H1 TIP3 16038 23.019 20.688 -33.296 1.00 0.00 TIP3 H +ATOM 72380 H2 TIP3 16038 22.841 22.209 -33.168 1.00 0.00 TIP3 H +ATOM 72381 OH2 TIP3 16039 23.339 19.731 -35.090 1.00 0.00 TIP3 O +ATOM 72382 H1 TIP3 16039 23.836 20.262 -35.749 1.00 0.00 TIP3 H +ATOM 72383 H2 TIP3 16039 22.417 19.753 -35.419 1.00 0.00 TIP3 H +ATOM 72384 OH2 TIP3 16040 24.830 25.311 -34.773 1.00 0.00 TIP3 O +ATOM 72385 H1 TIP3 16040 25.587 25.139 -35.335 1.00 0.00 TIP3 H +ATOM 72386 H2 TIP3 16040 24.455 26.125 -35.151 1.00 0.00 TIP3 H +ATOM 72387 OH2 TIP3 16041 29.200 23.013 -29.823 1.00 0.00 TIP3 O +ATOM 72388 H1 TIP3 16041 29.449 22.074 -29.894 1.00 0.00 TIP3 H +ATOM 72389 H2 TIP3 16041 30.058 23.467 -29.801 1.00 0.00 TIP3 H +ATOM 72390 OH2 TIP3 16042 30.618 25.819 -31.628 1.00 0.00 TIP3 O +ATOM 72391 H1 TIP3 16042 30.349 26.520 -32.266 1.00 0.00 TIP3 H +ATOM 72392 H2 TIP3 16042 31.567 25.757 -31.854 1.00 0.00 TIP3 H +ATOM 72393 OH2 TIP3 16043 21.356 22.627 -30.690 1.00 0.00 TIP3 O +ATOM 72394 H1 TIP3 16043 20.588 22.047 -30.873 1.00 0.00 TIP3 H +ATOM 72395 H2 TIP3 16043 22.009 22.279 -31.324 1.00 0.00 TIP3 H +ATOM 72396 OH2 TIP3 16044 24.082 17.204 -34.684 1.00 0.00 TIP3 O +ATOM 72397 H1 TIP3 16044 23.904 18.172 -34.750 1.00 0.00 TIP3 H +ATOM 72398 H2 TIP3 16044 23.339 16.836 -35.176 1.00 0.00 TIP3 H +ATOM 72399 OH2 TIP3 16045 25.356 21.563 -30.969 1.00 0.00 TIP3 O +ATOM 72400 H1 TIP3 16045 25.011 21.256 -30.108 1.00 0.00 TIP3 H +ATOM 72401 H2 TIP3 16045 24.612 21.334 -31.551 1.00 0.00 TIP3 H +ATOM 72402 OH2 TIP3 16046 28.081 20.701 -31.889 1.00 0.00 TIP3 O +ATOM 72403 H1 TIP3 16046 27.118 20.743 -31.790 1.00 0.00 TIP3 H +ATOM 72404 H2 TIP3 16046 28.343 20.056 -31.189 1.00 0.00 TIP3 H +ATOM 72405 OH2 TIP3 16047 29.640 19.308 -30.072 1.00 0.00 TIP3 O +ATOM 72406 H1 TIP3 16047 29.624 18.327 -30.015 1.00 0.00 TIP3 H +ATOM 72407 H2 TIP3 16047 29.450 19.559 -29.140 1.00 0.00 TIP3 H +ATOM 72408 OH2 TIP3 16048 19.436 20.596 -30.902 1.00 0.00 TIP3 O +ATOM 72409 H1 TIP3 16048 19.658 19.841 -31.471 1.00 0.00 TIP3 H +ATOM 72410 H2 TIP3 16048 19.301 20.167 -30.034 1.00 0.00 TIP3 H +ATOM 72411 OH2 TIP3 16049 24.321 16.623 -31.951 1.00 0.00 TIP3 O +ATOM 72412 H1 TIP3 16049 24.969 15.888 -31.922 1.00 0.00 TIP3 H +ATOM 72413 H2 TIP3 16049 24.203 16.703 -32.918 1.00 0.00 TIP3 H +ATOM 72414 OH2 TIP3 16050 24.620 18.226 -29.800 1.00 0.00 TIP3 O +ATOM 72415 H1 TIP3 16050 24.478 17.695 -30.622 1.00 0.00 TIP3 H +ATOM 72416 H2 TIP3 16050 24.048 19.002 -29.933 1.00 0.00 TIP3 H +ATOM 72417 OH2 TIP3 16051 24.123 35.296 -46.650 1.00 0.00 TIP3 O +ATOM 72418 H1 TIP3 16051 25.093 35.216 -46.637 1.00 0.00 TIP3 H +ATOM 72419 H2 TIP3 16051 24.016 35.751 -47.486 1.00 0.00 TIP3 H +ATOM 72420 OH2 TIP3 16052 17.647 29.690 -47.205 1.00 0.00 TIP3 O +ATOM 72421 H1 TIP3 16052 18.610 29.786 -47.014 1.00 0.00 TIP3 H +ATOM 72422 H2 TIP3 16052 17.688 29.054 -47.957 1.00 0.00 TIP3 H +ATOM 72423 OH2 TIP3 16053 16.520 35.042 -42.274 1.00 0.00 TIP3 O +ATOM 72424 H1 TIP3 16053 15.744 34.608 -42.695 1.00 0.00 TIP3 H +ATOM 72425 H2 TIP3 16053 16.742 34.416 -41.560 1.00 0.00 TIP3 H +ATOM 72426 OH2 TIP3 16054 17.269 33.219 -40.331 1.00 0.00 TIP3 O +ATOM 72427 H1 TIP3 16054 16.913 32.350 -40.107 1.00 0.00 TIP3 H +ATOM 72428 H2 TIP3 16054 17.533 33.555 -39.458 1.00 0.00 TIP3 H +ATOM 72429 OH2 TIP3 16055 34.725 34.168 -37.428 1.00 0.00 TIP3 O +ATOM 72430 H1 TIP3 16055 34.865 34.149 -36.471 1.00 0.00 TIP3 H +ATOM 72431 H2 TIP3 16055 35.564 34.552 -37.721 1.00 0.00 TIP3 H +ATOM 72432 OH2 TIP3 16056 34.405 33.539 -34.480 1.00 0.00 TIP3 O +ATOM 72433 H1 TIP3 16056 33.936 32.782 -34.887 1.00 0.00 TIP3 H +ATOM 72434 H2 TIP3 16056 34.894 33.071 -33.777 1.00 0.00 TIP3 H +ATOM 72435 OH2 TIP3 16057 32.881 29.302 -29.664 1.00 0.00 TIP3 O +ATOM 72436 H1 TIP3 16057 31.927 29.351 -29.452 1.00 0.00 TIP3 H +ATOM 72437 H2 TIP3 16057 33.185 30.192 -29.396 1.00 0.00 TIP3 H +ATOM 72438 OH2 TIP3 16058 34.205 27.627 -44.438 1.00 0.00 TIP3 O +ATOM 72439 H1 TIP3 16058 34.993 28.131 -44.189 1.00 0.00 TIP3 H +ATOM 72440 H2 TIP3 16058 34.158 26.983 -43.703 1.00 0.00 TIP3 H +ATOM 72441 OH2 TIP3 16059 34.522 25.718 -42.503 1.00 0.00 TIP3 O +ATOM 72442 H1 TIP3 16059 33.741 25.283 -42.104 1.00 0.00 TIP3 H +ATOM 72443 H2 TIP3 16059 35.104 25.880 -41.722 1.00 0.00 TIP3 H +ATOM 72444 OH2 TIP3 16060 34.012 28.330 -37.785 1.00 0.00 TIP3 O +ATOM 72445 H1 TIP3 16060 34.935 27.988 -37.817 1.00 0.00 TIP3 H +ATOM 72446 H2 TIP3 16060 34.310 29.255 -37.628 1.00 0.00 TIP3 H +ATOM 72447 OH2 TIP3 16061 32.852 31.356 -35.265 1.00 0.00 TIP3 O +ATOM 72448 H1 TIP3 16061 32.164 31.680 -34.663 1.00 0.00 TIP3 H +ATOM 72449 H2 TIP3 16061 32.325 30.955 -35.980 1.00 0.00 TIP3 H +ATOM 72450 OH2 TIP3 16062 34.919 25.605 -46.103 1.00 0.00 TIP3 O +ATOM 72451 H1 TIP3 16062 34.247 25.814 -46.801 1.00 0.00 TIP3 H +ATOM 72452 H2 TIP3 16062 34.686 26.319 -45.465 1.00 0.00 TIP3 H +ATOM 72453 OH2 TIP3 16063 33.349 22.780 -47.608 1.00 0.00 TIP3 O +ATOM 72454 H1 TIP3 16063 33.171 23.450 -48.287 1.00 0.00 TIP3 H +ATOM 72455 H2 TIP3 16063 32.995 21.979 -48.051 1.00 0.00 TIP3 H +ATOM 72456 OH2 TIP3 16064 32.246 24.242 -41.881 1.00 0.00 TIP3 O +ATOM 72457 H1 TIP3 16064 32.223 23.280 -42.007 1.00 0.00 TIP3 H +ATOM 72458 H2 TIP3 16064 32.125 24.317 -40.918 1.00 0.00 TIP3 H +ATOM 72459 OH2 TIP3 16065 17.354 26.317 -37.821 1.00 0.00 TIP3 O +ATOM 72460 H1 TIP3 16065 17.502 26.211 -38.790 1.00 0.00 TIP3 H +ATOM 72461 H2 TIP3 16065 18.254 26.109 -37.495 1.00 0.00 TIP3 H +ATOM 72462 OH2 TIP3 16066 33.228 26.192 -32.183 1.00 0.00 TIP3 O +ATOM 72463 H1 TIP3 16066 33.817 25.410 -32.171 1.00 0.00 TIP3 H +ATOM 72464 H2 TIP3 16066 33.833 26.951 -32.333 1.00 0.00 TIP3 H +ATOM 72465 OH2 TIP3 16067 34.748 24.065 -31.493 1.00 0.00 TIP3 O +ATOM 72466 H1 TIP3 16067 33.863 23.684 -31.709 1.00 0.00 TIP3 H +ATOM 72467 H2 TIP3 16067 35.290 23.252 -31.626 1.00 0.00 TIP3 H +ATOM 72468 OH2 TIP3 16068 32.449 20.262 -48.470 1.00 0.00 TIP3 O +ATOM 72469 H1 TIP3 16068 33.038 19.805 -47.832 1.00 0.00 TIP3 H +ATOM 72470 H2 TIP3 16068 31.575 19.881 -48.306 1.00 0.00 TIP3 H +ATOM 72471 OH2 TIP3 16069 31.941 21.841 -43.511 1.00 0.00 TIP3 O +ATOM 72472 H1 TIP3 16069 32.224 20.909 -43.317 1.00 0.00 TIP3 H +ATOM 72473 H2 TIP3 16069 32.795 22.178 -43.821 1.00 0.00 TIP3 H +ATOM 72474 OH2 TIP3 16070 32.715 22.281 -37.978 1.00 0.00 TIP3 O +ATOM 72475 H1 TIP3 16070 33.669 22.537 -37.990 1.00 0.00 TIP3 H +ATOM 72476 H2 TIP3 16070 32.532 22.401 -37.029 1.00 0.00 TIP3 H +ATOM 72477 OH2 TIP3 16071 32.701 23.039 -35.258 1.00 0.00 TIP3 O +ATOM 72478 H1 TIP3 16071 31.846 23.373 -34.929 1.00 0.00 TIP3 H +ATOM 72479 H2 TIP3 16071 33.185 23.870 -35.476 1.00 0.00 TIP3 H +ATOM 72480 OH2 TIP3 16072 16.945 21.591 -31.669 1.00 0.00 TIP3 O +ATOM 72481 H1 TIP3 16072 17.895 21.410 -31.470 1.00 0.00 TIP3 H +ATOM 72482 H2 TIP3 16072 16.530 20.737 -31.420 1.00 0.00 TIP3 H +ATOM 72483 OH2 TIP3 16073 35.046 17.201 -29.908 1.00 0.00 TIP3 O +ATOM 72484 H1 TIP3 16073 35.365 16.491 -30.496 1.00 0.00 TIP3 H +ATOM 72485 H2 TIP3 16073 35.073 17.978 -30.512 1.00 0.00 TIP3 H +ATOM 72486 OH2 TIP3 16074 32.631 19.159 -43.419 1.00 0.00 TIP3 O +ATOM 72487 H1 TIP3 16074 32.913 18.732 -42.575 1.00 0.00 TIP3 H +ATOM 72488 H2 TIP3 16074 32.133 18.438 -43.852 1.00 0.00 TIP3 H +ATOM 72489 OH2 TIP3 16075 18.143 19.943 -38.824 1.00 0.00 TIP3 O +ATOM 72490 H1 TIP3 16075 18.574 19.098 -38.598 1.00 0.00 TIP3 H +ATOM 72491 H2 TIP3 16075 18.744 20.606 -38.457 1.00 0.00 TIP3 H +ATOM 72492 OH2 TIP3 16076 16.462 22.899 -37.730 1.00 0.00 TIP3 O +ATOM 72493 H1 TIP3 16076 16.975 22.608 -38.518 1.00 0.00 TIP3 H +ATOM 72494 H2 TIP3 16076 16.959 23.714 -37.552 1.00 0.00 TIP3 H +ATOM 72495 OH2 TIP3 16077 34.529 19.235 -31.572 1.00 0.00 TIP3 O +ATOM 72496 H1 TIP3 16077 33.596 19.537 -31.569 1.00 0.00 TIP3 H +ATOM 72497 H2 TIP3 16077 34.472 18.667 -32.356 1.00 0.00 TIP3 H +ATOM 72498 OH2 TIP3 16078 34.424 19.170 -46.890 1.00 0.00 TIP3 O +ATOM 72499 H1 TIP3 16078 34.841 18.409 -47.353 1.00 0.00 TIP3 H +ATOM 72500 H2 TIP3 16078 35.187 19.751 -46.779 1.00 0.00 TIP3 H +ATOM 72501 OH2 TIP3 16079 16.845 19.201 -43.730 1.00 0.00 TIP3 O +ATOM 72502 H1 TIP3 16079 15.896 19.307 -43.901 1.00 0.00 TIP3 H +ATOM 72503 H2 TIP3 16079 17.233 19.678 -44.485 1.00 0.00 TIP3 H +ATOM 72504 OH2 TIP3 16080 31.544 34.099 -41.762 1.00 0.00 TIP3 O +ATOM 72505 H1 TIP3 16080 32.224 33.813 -42.401 1.00 0.00 TIP3 H +ATOM 72506 H2 TIP3 16080 32.064 34.605 -41.119 1.00 0.00 TIP3 H +ATOM 72507 OH2 TIP3 16081 16.780 17.832 -35.414 1.00 0.00 TIP3 O +ATOM 72508 H1 TIP3 16081 16.097 17.574 -34.770 1.00 0.00 TIP3 H +ATOM 72509 H2 TIP3 16081 16.313 18.435 -36.018 1.00 0.00 TIP3 H +ATOM 72510 OH2 TIP3 16082 18.992 30.835 -31.270 1.00 0.00 TIP3 O +ATOM 72511 H1 TIP3 16082 18.282 31.303 -31.761 1.00 0.00 TIP3 H +ATOM 72512 H2 TIP3 16082 18.684 31.005 -30.386 1.00 0.00 TIP3 H +ATOM 72513 OH2 TIP3 16083 21.922 32.048 -34.968 1.00 0.00 TIP3 O +ATOM 72514 H1 TIP3 16083 21.625 32.924 -35.271 1.00 0.00 TIP3 H +ATOM 72515 H2 TIP3 16083 22.836 32.095 -35.318 1.00 0.00 TIP3 H +ATOM 72516 OH2 TIP3 16084 26.208 33.426 -32.132 1.00 0.00 TIP3 O +ATOM 72517 H1 TIP3 16084 26.363 33.112 -31.208 1.00 0.00 TIP3 H +ATOM 72518 H2 TIP3 16084 27.106 33.767 -32.350 1.00 0.00 TIP3 H +ATOM 72519 OH2 TIP3 16085 28.504 34.733 -32.811 1.00 0.00 TIP3 O +ATOM 72520 H1 TIP3 16085 29.268 34.199 -33.070 1.00 0.00 TIP3 H +ATOM 72521 H2 TIP3 16085 28.844 35.125 -31.971 1.00 0.00 TIP3 H +ATOM 72522 OH2 TIP3 16086 33.560 17.315 -33.664 1.00 0.00 TIP3 O +ATOM 72523 H1 TIP3 16086 32.735 17.633 -34.076 1.00 0.00 TIP3 H +ATOM 72524 H2 TIP3 16086 33.692 16.479 -34.170 1.00 0.00 TIP3 H +ATOM 72525 OH2 TIP3 16087 19.301 35.216 -35.032 1.00 0.00 TIP3 O +ATOM 72526 H1 TIP3 16087 18.567 35.751 -35.379 1.00 0.00 TIP3 H +ATOM 72527 H2 TIP3 16087 19.049 35.092 -34.100 1.00 0.00 TIP3 H +ATOM 72528 OH2 TIP3 16088 21.808 34.770 -35.989 1.00 0.00 TIP3 O +ATOM 72529 H1 TIP3 16088 20.945 35.002 -35.572 1.00 0.00 TIP3 H +ATOM 72530 H2 TIP3 16088 21.764 35.343 -36.768 1.00 0.00 TIP3 H +ATOM 72531 OH2 TIP3 16089 26.496 34.753 -36.792 1.00 0.00 TIP3 O +ATOM 72532 H1 TIP3 16089 26.044 35.323 -37.435 1.00 0.00 TIP3 H +ATOM 72533 H2 TIP3 16089 26.647 35.362 -36.033 1.00 0.00 TIP3 H +ATOM 72534 OH2 TIP3 16090 28.751 33.503 -35.684 1.00 0.00 TIP3 O +ATOM 72535 H1 TIP3 16090 27.947 33.827 -36.128 1.00 0.00 TIP3 H +ATOM 72536 H2 TIP3 16090 29.301 34.305 -35.776 1.00 0.00 TIP3 H +ATOM 72537 OH2 TIP3 16091 31.321 35.095 -35.550 1.00 0.00 TIP3 O +ATOM 72538 H1 TIP3 16091 31.319 36.056 -35.761 1.00 0.00 TIP3 H +ATOM 72539 H2 TIP3 16091 31.579 34.720 -36.417 1.00 0.00 TIP3 H +ATOM 72540 OH2 TIP3 16092 18.779 33.914 -38.042 1.00 0.00 TIP3 O +ATOM 72541 H1 TIP3 16092 18.681 33.424 -37.200 1.00 0.00 TIP3 H +ATOM 72542 H2 TIP3 16092 19.594 33.511 -38.434 1.00 0.00 TIP3 H +ATOM 72543 OH2 TIP3 16093 20.824 32.626 -39.325 1.00 0.00 TIP3 O +ATOM 72544 H1 TIP3 16093 20.737 31.664 -39.204 1.00 0.00 TIP3 H +ATOM 72545 H2 TIP3 16093 21.744 32.770 -39.027 1.00 0.00 TIP3 H +ATOM 72546 OH2 TIP3 16094 23.471 33.106 -38.501 1.00 0.00 TIP3 O +ATOM 72547 H1 TIP3 16094 23.595 32.195 -38.828 1.00 0.00 TIP3 H +ATOM 72548 H2 TIP3 16094 23.523 33.015 -37.539 1.00 0.00 TIP3 H +ATOM 72549 OH2 TIP3 16095 27.014 18.550 -39.339 1.00 0.00 TIP3 O +ATOM 72550 H1 TIP3 16095 26.278 17.915 -39.188 1.00 0.00 TIP3 H +ATOM 72551 H2 TIP3 16095 27.470 17.996 -40.000 1.00 0.00 TIP3 H +ATOM 72552 OH2 TIP3 16096 31.927 16.714 -39.263 1.00 0.00 TIP3 O +ATOM 72553 H1 TIP3 16096 32.551 17.329 -39.727 1.00 0.00 TIP3 H +ATOM 72554 H2 TIP3 16096 31.069 17.041 -39.599 1.00 0.00 TIP3 H +ATOM 72555 OH2 TIP3 16097 33.142 18.292 -40.940 1.00 0.00 TIP3 O +ATOM 72556 H1 TIP3 16097 33.761 17.564 -41.234 1.00 0.00 TIP3 H +ATOM 72557 H2 TIP3 16097 33.931 18.872 -40.838 1.00 0.00 TIP3 H +ATOM 72558 OH2 TIP3 16098 19.305 17.365 -41.525 1.00 0.00 TIP3 O +ATOM 72559 H1 TIP3 16098 18.510 17.284 -42.087 1.00 0.00 TIP3 H +ATOM 72560 H2 TIP3 16098 19.702 16.485 -41.695 1.00 0.00 TIP3 H +ATOM 72561 OH2 TIP3 16099 18.083 17.118 -45.849 1.00 0.00 TIP3 O +ATOM 72562 H1 TIP3 16099 18.573 17.787 -46.372 1.00 0.00 TIP3 H +ATOM 72563 H2 TIP3 16099 17.514 17.682 -45.304 1.00 0.00 TIP3 H +ATOM 72564 OH2 TIP3 16100 23.638 17.519 -41.665 1.00 0.00 TIP3 O +ATOM 72565 H1 TIP3 16100 24.566 17.498 -41.986 1.00 0.00 TIP3 H +ATOM 72566 H2 TIP3 16100 23.858 17.044 -40.870 1.00 0.00 TIP3 H +ATOM 72567 OH2 TIP3 16101 29.493 17.337 -40.205 1.00 0.00 TIP3 O +ATOM 72568 H1 TIP3 16101 29.364 17.376 -41.161 1.00 0.00 TIP3 H +ATOM 72569 H2 TIP3 16101 29.115 16.432 -39.996 1.00 0.00 TIP3 H +ATOM 72570 OH2 TIP3 16102 30.721 17.342 -44.484 1.00 0.00 TIP3 O +ATOM 72571 H1 TIP3 16102 29.921 17.877 -44.591 1.00 0.00 TIP3 H +ATOM 72572 H2 TIP3 16102 30.327 16.487 -44.178 1.00 0.00 TIP3 H +ATOM 72573 OH2 TIP3 16103 17.915 33.066 -44.760 1.00 0.00 TIP3 O +ATOM 72574 H1 TIP3 16103 17.302 33.041 -45.511 1.00 0.00 TIP3 H +ATOM 72575 H2 TIP3 16103 18.012 34.021 -44.653 1.00 0.00 TIP3 H +ATOM 72576 OH2 TIP3 16104 19.856 19.054 -47.281 1.00 0.00 TIP3 O +ATOM 72577 H1 TIP3 16104 20.401 18.460 -47.826 1.00 0.00 TIP3 H +ATOM 72578 H2 TIP3 16104 20.536 19.421 -46.686 1.00 0.00 TIP3 H +ATOM 72579 OH2 TIP3 16105 24.898 19.279 -44.956 1.00 0.00 TIP3 O +ATOM 72580 H1 TIP3 16105 25.209 18.737 -44.197 1.00 0.00 TIP3 H +ATOM 72581 H2 TIP3 16105 24.977 20.163 -44.531 1.00 0.00 TIP3 H +ATOM 72582 OH2 TIP3 16106 26.854 34.415 -46.488 1.00 0.00 TIP3 O +ATOM 72583 H1 TIP3 16106 27.793 34.561 -46.696 1.00 0.00 TIP3 H +ATOM 72584 H2 TIP3 16106 26.629 33.844 -47.250 1.00 0.00 TIP3 H +ATOM 72585 OH2 TIP3 16107 33.516 33.851 -43.724 1.00 0.00 TIP3 O +ATOM 72586 H1 TIP3 16107 33.344 33.070 -44.304 1.00 0.00 TIP3 H +ATOM 72587 H2 TIP3 16107 33.467 34.591 -44.370 1.00 0.00 TIP3 H +ATOM 72588 OH2 TIP3 16108 19.192 17.899 -32.131 1.00 0.00 TIP3 O +ATOM 72589 H1 TIP3 16108 18.770 17.098 -31.764 1.00 0.00 TIP3 H +ATOM 72590 H2 TIP3 16108 20.073 17.859 -31.686 1.00 0.00 TIP3 H +ATOM 72591 OH2 TIP3 16109 21.159 17.316 -30.398 1.00 0.00 TIP3 O +ATOM 72592 H1 TIP3 16109 22.053 16.987 -30.626 1.00 0.00 TIP3 H +ATOM 72593 H2 TIP3 16109 20.787 16.499 -30.012 1.00 0.00 TIP3 H +ATOM 72594 OH2 TIP3 16110 19.756 34.076 -47.850 1.00 0.00 TIP3 O +ATOM 72595 H1 TIP3 16110 19.496 34.288 -46.942 1.00 0.00 TIP3 H +ATOM 72596 H2 TIP3 16110 20.516 33.478 -47.694 1.00 0.00 TIP3 H +ATOM 72597 OH2 TIP3 16111 29.563 16.588 -30.349 1.00 0.00 TIP3 O +ATOM 72598 H1 TIP3 16111 29.565 16.206 -29.449 1.00 0.00 TIP3 H +ATOM 72599 H2 TIP3 16111 30.497 16.541 -30.628 1.00 0.00 TIP3 H +ATOM 72600 OH2 TIP3 16112 32.800 32.654 -31.727 1.00 0.00 TIP3 O +ATOM 72601 H1 TIP3 16112 31.972 32.507 -32.231 1.00 0.00 TIP3 H +ATOM 72602 H2 TIP3 16112 32.660 33.592 -31.482 1.00 0.00 TIP3 H +ATOM 72603 OH2 TIP3 16113 38.435 25.450 -36.612 1.00 0.00 TIP3 O +ATOM 72604 H1 TIP3 16113 38.579 24.714 -35.979 1.00 0.00 TIP3 H +ATOM 72605 H2 TIP3 16113 39.214 26.007 -36.490 1.00 0.00 TIP3 H +ATOM 72606 OH2 TIP3 16114 39.009 29.467 -38.019 1.00 0.00 TIP3 O +ATOM 72607 H1 TIP3 16114 39.014 28.688 -38.596 1.00 0.00 TIP3 H +ATOM 72608 H2 TIP3 16114 39.941 29.752 -38.120 1.00 0.00 TIP3 H +ATOM 72609 OH2 TIP3 16115 36.050 23.503 -42.962 1.00 0.00 TIP3 O +ATOM 72610 H1 TIP3 16115 35.524 24.268 -42.656 1.00 0.00 TIP3 H +ATOM 72611 H2 TIP3 16115 35.352 22.845 -43.114 1.00 0.00 TIP3 H +ATOM 72612 OH2 TIP3 16116 36.724 25.646 -40.627 1.00 0.00 TIP3 O +ATOM 72613 H1 TIP3 16116 36.981 24.899 -40.040 1.00 0.00 TIP3 H +ATOM 72614 H2 TIP3 16116 37.567 25.843 -41.062 1.00 0.00 TIP3 H +ATOM 72615 OH2 TIP3 16117 37.417 23.208 -39.473 1.00 0.00 TIP3 O +ATOM 72616 H1 TIP3 16117 37.990 22.582 -38.991 1.00 0.00 TIP3 H +ATOM 72617 H2 TIP3 16117 37.457 22.795 -40.345 1.00 0.00 TIP3 H +ATOM 72618 OH2 TIP3 16118 39.644 19.899 -36.091 1.00 0.00 TIP3 O +ATOM 72619 H1 TIP3 16118 39.325 20.198 -36.968 1.00 0.00 TIP3 H +ATOM 72620 H2 TIP3 16118 38.866 20.009 -35.517 1.00 0.00 TIP3 H +ATOM 72621 OH2 TIP3 16119 39.053 21.180 -38.297 1.00 0.00 TIP3 O +ATOM 72622 H1 TIP3 16119 39.540 21.892 -37.800 1.00 0.00 TIP3 H +ATOM 72623 H2 TIP3 16119 39.686 20.944 -39.001 1.00 0.00 TIP3 H +ATOM 72624 OH2 TIP3 16120 36.787 28.881 -44.351 1.00 0.00 TIP3 O +ATOM 72625 H1 TIP3 16120 36.459 29.300 -45.166 1.00 0.00 TIP3 H +ATOM 72626 H2 TIP3 16120 36.843 29.669 -43.765 1.00 0.00 TIP3 H +ATOM 72627 OH2 TIP3 16121 38.831 25.832 -33.681 1.00 0.00 TIP3 O +ATOM 72628 H1 TIP3 16121 39.059 26.632 -33.179 1.00 0.00 TIP3 H +ATOM 72629 H2 TIP3 16121 38.006 26.067 -34.131 1.00 0.00 TIP3 H +ATOM 72630 OH2 TIP3 16122 39.975 25.751 -43.869 1.00 0.00 TIP3 O +ATOM 72631 H1 TIP3 16122 39.612 26.580 -44.226 1.00 0.00 TIP3 H +ATOM 72632 H2 TIP3 16122 39.279 25.110 -43.779 1.00 0.00 TIP3 H +ATOM 72633 OH2 TIP3 16123 35.516 27.585 -34.366 1.00 0.00 TIP3 O +ATOM 72634 H1 TIP3 16123 35.529 28.004 -35.263 1.00 0.00 TIP3 H +ATOM 72635 H2 TIP3 16123 36.168 26.886 -34.553 1.00 0.00 TIP3 H +ATOM 72636 OH2 TIP3 16124 35.946 31.265 -38.467 1.00 0.00 TIP3 O +ATOM 72637 H1 TIP3 16124 36.556 30.574 -38.106 1.00 0.00 TIP3 H +ATOM 72638 H2 TIP3 16124 35.653 31.578 -37.602 1.00 0.00 TIP3 H +ATOM 72639 OH2 TIP3 16125 38.832 33.455 -41.847 1.00 0.00 TIP3 O +ATOM 72640 H1 TIP3 16125 39.031 33.090 -40.953 1.00 0.00 TIP3 H +ATOM 72641 H2 TIP3 16125 37.940 33.107 -41.984 1.00 0.00 TIP3 H +ATOM 72642 OH2 TIP3 16126 38.323 29.466 -33.803 1.00 0.00 TIP3 O +ATOM 72643 H1 TIP3 16126 38.568 28.964 -33.015 1.00 0.00 TIP3 H +ATOM 72644 H2 TIP3 16126 37.545 29.035 -34.204 1.00 0.00 TIP3 H +ATOM 72645 OH2 TIP3 16127 38.560 23.097 -34.989 1.00 0.00 TIP3 O +ATOM 72646 H1 TIP3 16127 38.764 23.438 -34.110 1.00 0.00 TIP3 H +ATOM 72647 H2 TIP3 16127 38.315 22.178 -34.813 1.00 0.00 TIP3 H +ATOM 72648 OH2 TIP3 16128 35.605 20.755 -41.065 1.00 0.00 TIP3 O +ATOM 72649 H1 TIP3 16128 35.953 20.253 -40.281 1.00 0.00 TIP3 H +ATOM 72650 H2 TIP3 16128 35.674 20.003 -41.689 1.00 0.00 TIP3 H +ATOM 72651 OH2 TIP3 16129 36.777 20.984 -45.608 1.00 0.00 TIP3 O +ATOM 72652 H1 TIP3 16129 37.147 21.495 -46.352 1.00 0.00 TIP3 H +ATOM 72653 H2 TIP3 16129 35.973 21.506 -45.406 1.00 0.00 TIP3 H +ATOM 72654 OH2 TIP3 16130 38.425 22.176 -42.222 1.00 0.00 TIP3 O +ATOM 72655 H1 TIP3 16130 37.460 22.143 -42.277 1.00 0.00 TIP3 H +ATOM 72656 H2 TIP3 16130 38.653 21.223 -42.154 1.00 0.00 TIP3 H +ATOM 72657 OH2 TIP3 16131 38.967 27.838 -31.621 1.00 0.00 TIP3 O +ATOM 72658 H1 TIP3 16131 39.534 28.212 -30.951 1.00 0.00 TIP3 H +ATOM 72659 H2 TIP3 16131 38.114 28.050 -31.193 1.00 0.00 TIP3 H +ATOM 72660 OH2 TIP3 16132 -40.648 19.354 -42.505 1.00 0.00 TIP3 O +ATOM 72661 H1 TIP3 16132 -40.898 18.412 -42.272 1.00 0.00 TIP3 H +ATOM 72662 H2 TIP3 16132 -39.737 19.194 -42.797 1.00 0.00 TIP3 H +ATOM 72663 OH2 TIP3 16133 39.043 27.088 -39.251 1.00 0.00 TIP3 O +ATOM 72664 H1 TIP3 16133 39.903 27.291 -39.674 1.00 0.00 TIP3 H +ATOM 72665 H2 TIP3 16133 39.271 26.467 -38.535 1.00 0.00 TIP3 H +ATOM 72666 OH2 TIP3 16134 36.283 25.253 -33.797 1.00 0.00 TIP3 O +ATOM 72667 H1 TIP3 16134 36.294 24.959 -32.880 1.00 0.00 TIP3 H +ATOM 72668 H2 TIP3 16134 35.508 24.867 -34.224 1.00 0.00 TIP3 H +ATOM 72669 OH2 TIP3 16135 37.255 25.786 -47.466 1.00 0.00 TIP3 O +ATOM 72670 H1 TIP3 16135 37.805 26.483 -47.065 1.00 0.00 TIP3 H +ATOM 72671 H2 TIP3 16135 36.351 25.978 -47.115 1.00 0.00 TIP3 H +ATOM 72672 OH2 TIP3 16136 37.797 20.354 -34.204 1.00 0.00 TIP3 O +ATOM 72673 H1 TIP3 16136 36.901 20.714 -34.287 1.00 0.00 TIP3 H +ATOM 72674 H2 TIP3 16136 37.677 19.528 -33.712 1.00 0.00 TIP3 H +ATOM 72675 OH2 TIP3 16137 37.611 32.199 -35.802 1.00 0.00 TIP3 O +ATOM 72676 H1 TIP3 16137 37.638 31.208 -35.831 1.00 0.00 TIP3 H +ATOM 72677 H2 TIP3 16137 37.790 32.393 -34.883 1.00 0.00 TIP3 H +ATOM 72678 OH2 TIP3 16138 38.705 27.383 -45.562 1.00 0.00 TIP3 O +ATOM 72679 H1 TIP3 16138 38.051 27.872 -45.014 1.00 0.00 TIP3 H +ATOM 72680 H2 TIP3 16138 39.225 28.159 -45.844 1.00 0.00 TIP3 H +ATOM 72681 OH2 TIP3 16139 39.111 29.971 -46.703 1.00 0.00 TIP3 O +ATOM 72682 H1 TIP3 16139 39.718 30.631 -46.322 1.00 0.00 TIP3 H +ATOM 72683 H2 TIP3 16139 39.763 29.612 -47.330 1.00 0.00 TIP3 H +ATOM 72684 OH2 TIP3 16140 37.509 22.814 -47.378 1.00 0.00 TIP3 O +ATOM 72685 H1 TIP3 16140 37.603 23.733 -47.628 1.00 0.00 TIP3 H +ATOM 72686 H2 TIP3 16140 36.792 22.503 -47.959 1.00 0.00 TIP3 H +ATOM 72687 OH2 TIP3 16141 37.601 17.529 -38.797 1.00 0.00 TIP3 O +ATOM 72688 H1 TIP3 16141 38.139 17.647 -39.605 1.00 0.00 TIP3 H +ATOM 72689 H2 TIP3 16141 38.012 16.705 -38.493 1.00 0.00 TIP3 H +ATOM 72690 OH2 TIP3 16142 37.269 31.341 -42.733 1.00 0.00 TIP3 O +ATOM 72691 H1 TIP3 16142 36.478 31.895 -42.772 1.00 0.00 TIP3 H +ATOM 72692 H2 TIP3 16142 37.839 31.809 -43.363 1.00 0.00 TIP3 H +ATOM 72693 OH2 TIP3 16143 36.635 34.022 -31.449 1.00 0.00 TIP3 O +ATOM 72694 H1 TIP3 16143 37.170 33.840 -30.654 1.00 0.00 TIP3 H +ATOM 72695 H2 TIP3 16143 36.167 33.181 -31.585 1.00 0.00 TIP3 H +ATOM 72696 OH2 TIP3 16144 36.628 27.972 -30.654 1.00 0.00 TIP3 O +ATOM 72697 H1 TIP3 16144 36.877 27.127 -31.084 1.00 0.00 TIP3 H +ATOM 72698 H2 TIP3 16144 35.854 28.284 -31.176 1.00 0.00 TIP3 H +ATOM 72699 OH2 TIP3 16145 37.365 25.059 -30.939 1.00 0.00 TIP3 O +ATOM 72700 H1 TIP3 16145 37.849 24.271 -31.229 1.00 0.00 TIP3 H +ATOM 72701 H2 TIP3 16145 37.397 24.911 -29.993 1.00 0.00 TIP3 H +ATOM 72702 OH2 TIP3 16146 38.373 20.509 -30.831 1.00 0.00 TIP3 O +ATOM 72703 H1 TIP3 16146 38.401 19.780 -31.482 1.00 0.00 TIP3 H +ATOM 72704 H2 TIP3 16146 38.216 20.101 -29.956 1.00 0.00 TIP3 H +ATOM 72705 OH2 TIP3 16147 36.486 29.703 -47.179 1.00 0.00 TIP3 O +ATOM 72706 H1 TIP3 16147 37.446 29.824 -47.008 1.00 0.00 TIP3 H +ATOM 72707 H2 TIP3 16147 36.514 29.127 -47.976 1.00 0.00 TIP3 H +ATOM 72708 OH2 TIP3 16148 35.417 35.046 -42.314 1.00 0.00 TIP3 O +ATOM 72709 H1 TIP3 16148 34.615 34.612 -42.673 1.00 0.00 TIP3 H +ATOM 72710 H2 TIP3 16148 35.626 34.456 -41.558 1.00 0.00 TIP3 H +ATOM 72711 OH2 TIP3 16149 36.100 33.244 -40.363 1.00 0.00 TIP3 O +ATOM 72712 H1 TIP3 16149 35.854 32.331 -40.100 1.00 0.00 TIP3 H +ATOM 72713 H2 TIP3 16149 36.408 33.537 -39.486 1.00 0.00 TIP3 H +ATOM 72714 OH2 TIP3 16150 36.176 26.145 -37.850 1.00 0.00 TIP3 O +ATOM 72715 H1 TIP3 16150 36.383 26.215 -38.800 1.00 0.00 TIP3 H +ATOM 72716 H2 TIP3 16150 37.085 26.190 -37.476 1.00 0.00 TIP3 H +ATOM 72717 OH2 TIP3 16151 35.791 21.630 -31.651 1.00 0.00 TIP3 O +ATOM 72718 H1 TIP3 16151 36.723 21.375 -31.529 1.00 0.00 TIP3 H +ATOM 72719 H2 TIP3 16151 35.338 20.778 -31.472 1.00 0.00 TIP3 H +ATOM 72720 OH2 TIP3 16152 36.804 20.025 -38.751 1.00 0.00 TIP3 O +ATOM 72721 H1 TIP3 16152 37.210 19.115 -38.744 1.00 0.00 TIP3 H +ATOM 72722 H2 TIP3 16152 37.608 20.527 -38.515 1.00 0.00 TIP3 H +ATOM 72723 OH2 TIP3 16153 35.302 22.946 -37.845 1.00 0.00 TIP3 O +ATOM 72724 H1 TIP3 16153 35.875 22.622 -38.573 1.00 0.00 TIP3 H +ATOM 72725 H2 TIP3 16153 35.797 23.740 -37.582 1.00 0.00 TIP3 H +ATOM 72726 OH2 TIP3 16154 35.600 18.974 -44.299 1.00 0.00 TIP3 O +ATOM 72727 H1 TIP3 16154 34.787 19.380 -43.976 1.00 0.00 TIP3 H +ATOM 72728 H2 TIP3 16154 36.113 19.754 -44.560 1.00 0.00 TIP3 H +ATOM 72729 OH2 TIP3 16155 35.624 17.804 -35.428 1.00 0.00 TIP3 O +ATOM 72730 H1 TIP3 16155 34.929 17.612 -34.778 1.00 0.00 TIP3 H +ATOM 72731 H2 TIP3 16155 35.189 18.433 -36.040 1.00 0.00 TIP3 H +ATOM 72732 OH2 TIP3 16156 37.855 30.897 -31.270 1.00 0.00 TIP3 O +ATOM 72733 H1 TIP3 16156 37.089 31.193 -31.777 1.00 0.00 TIP3 H +ATOM 72734 H2 TIP3 16156 37.583 30.963 -30.353 1.00 0.00 TIP3 H +ATOM 72735 OH2 TIP3 16157 38.191 35.301 -35.011 1.00 0.00 TIP3 O +ATOM 72736 H1 TIP3 16157 37.422 35.695 -35.446 1.00 0.00 TIP3 H +ATOM 72737 H2 TIP3 16157 37.847 35.024 -34.156 1.00 0.00 TIP3 H +ATOM 72738 OH2 TIP3 16158 37.554 34.006 -37.970 1.00 0.00 TIP3 O +ATOM 72739 H1 TIP3 16158 37.472 33.447 -37.163 1.00 0.00 TIP3 H +ATOM 72740 H2 TIP3 16158 38.285 33.509 -38.404 1.00 0.00 TIP3 H +ATOM 72741 OH2 TIP3 16159 39.243 32.537 -39.364 1.00 0.00 TIP3 O +ATOM 72742 H1 TIP3 16159 39.250 31.598 -39.070 1.00 0.00 TIP3 H +ATOM 72743 H2 TIP3 16159 40.074 32.694 -38.867 1.00 0.00 TIP3 H +ATOM 72744 OH2 TIP3 16160 38.465 17.169 -41.755 1.00 0.00 TIP3 O +ATOM 72745 H1 TIP3 16160 37.490 17.238 -41.868 1.00 0.00 TIP3 H +ATOM 72746 H2 TIP3 16160 38.615 16.296 -41.402 1.00 0.00 TIP3 H +ATOM 72747 OH2 TIP3 16161 36.854 17.133 -45.870 1.00 0.00 TIP3 O +ATOM 72748 H1 TIP3 16161 37.389 17.819 -46.294 1.00 0.00 TIP3 H +ATOM 72749 H2 TIP3 16161 36.323 17.690 -45.253 1.00 0.00 TIP3 H +ATOM 72750 OH2 TIP3 16162 36.822 33.052 -44.793 1.00 0.00 TIP3 O +ATOM 72751 H1 TIP3 16162 36.165 33.030 -45.504 1.00 0.00 TIP3 H +ATOM 72752 H2 TIP3 16162 36.872 34.017 -44.681 1.00 0.00 TIP3 H +ATOM 72753 OH2 TIP3 16163 38.802 19.067 -47.299 1.00 0.00 TIP3 O +ATOM 72754 H1 TIP3 16163 39.313 18.423 -47.792 1.00 0.00 TIP3 H +ATOM 72755 H2 TIP3 16163 39.456 19.372 -46.650 1.00 0.00 TIP3 H +ATOM 72756 OH2 TIP3 16164 38.121 17.949 -31.969 1.00 0.00 TIP3 O +ATOM 72757 H1 TIP3 16164 37.659 17.133 -31.708 1.00 0.00 TIP3 H +ATOM 72758 H2 TIP3 16164 39.048 17.744 -31.813 1.00 0.00 TIP3 H +ATOM 72759 OH2 TIP3 16165 38.545 34.020 -47.865 1.00 0.00 TIP3 O +ATOM 72760 H1 TIP3 16165 38.317 34.371 -46.991 1.00 0.00 TIP3 H +ATOM 72761 H2 TIP3 16165 39.379 33.560 -47.723 1.00 0.00 TIP3 H +ATOM 72762 OH2 TIP3 16166 -22.411 38.714 -37.148 1.00 0.00 TIP3 O +ATOM 72763 H1 TIP3 16166 -22.172 39.174 -36.323 1.00 0.00 TIP3 H +ATOM 72764 H2 TIP3 16166 -21.840 39.179 -37.771 1.00 0.00 TIP3 H +ATOM 72765 OH2 TIP3 16167 -34.726 39.562 -40.189 1.00 0.00 TIP3 O +ATOM 72766 H1 TIP3 16167 -34.601 40.388 -40.671 1.00 0.00 TIP3 H +ATOM 72767 H2 TIP3 16167 -35.047 38.958 -40.884 1.00 0.00 TIP3 H +ATOM 72768 OH2 TIP3 16168 -26.769 39.573 -42.136 1.00 0.00 TIP3 O +ATOM 72769 H1 TIP3 16168 -26.297 39.274 -41.313 1.00 0.00 TIP3 H +ATOM 72770 H2 TIP3 16168 -26.184 40.296 -42.400 1.00 0.00 TIP3 H +ATOM 72771 OH2 TIP3 16169 -21.867 -40.663 -34.717 1.00 0.00 TIP3 O +ATOM 72772 H1 TIP3 16169 -22.163 -39.783 -35.012 1.00 0.00 TIP3 H +ATOM 72773 H2 TIP3 16169 -21.623 -40.466 -33.802 1.00 0.00 TIP3 H +ATOM 72774 OH2 TIP3 16170 -35.848 38.511 -36.253 1.00 0.00 TIP3 O +ATOM 72775 H1 TIP3 16170 -36.120 39.087 -36.958 1.00 0.00 TIP3 H +ATOM 72776 H2 TIP3 16170 -36.431 38.763 -35.490 1.00 0.00 TIP3 H +ATOM 72777 OH2 TIP3 16171 -25.224 38.684 -40.030 1.00 0.00 TIP3 O +ATOM 72778 H1 TIP3 16171 -25.458 38.147 -39.261 1.00 0.00 TIP3 H +ATOM 72779 H2 TIP3 16171 -24.646 39.329 -39.580 1.00 0.00 TIP3 H +ATOM 72780 OH2 TIP3 16172 -24.776 37.741 -36.106 1.00 0.00 TIP3 O +ATOM 72781 H1 TIP3 16172 -25.590 38.243 -36.289 1.00 0.00 TIP3 H +ATOM 72782 H2 TIP3 16172 -24.081 38.171 -36.662 1.00 0.00 TIP3 H +ATOM 72783 OH2 TIP3 16173 -31.644 36.009 -38.142 1.00 0.00 TIP3 O +ATOM 72784 H1 TIP3 16173 -31.758 35.197 -38.688 1.00 0.00 TIP3 H +ATOM 72785 H2 TIP3 16173 -32.582 36.275 -38.259 1.00 0.00 TIP3 H +ATOM 72786 OH2 TIP3 16174 -23.461 35.750 -45.718 1.00 0.00 TIP3 O +ATOM 72787 H1 TIP3 16174 -24.405 35.905 -45.485 1.00 0.00 TIP3 H +ATOM 72788 H2 TIP3 16174 -23.244 36.597 -46.159 1.00 0.00 TIP3 H +ATOM 72789 OH2 TIP3 16175 -34.464 36.743 -37.919 1.00 0.00 TIP3 O +ATOM 72790 H1 TIP3 16175 -35.326 36.566 -38.350 1.00 0.00 TIP3 H +ATOM 72791 H2 TIP3 16175 -34.606 37.582 -37.475 1.00 0.00 TIP3 H +ATOM 72792 OH2 TIP3 16176 -29.788 35.895 -34.653 1.00 0.00 TIP3 O +ATOM 72793 H1 TIP3 16176 -29.379 36.035 -33.784 1.00 0.00 TIP3 H +ATOM 72794 H2 TIP3 16176 -30.672 36.307 -34.472 1.00 0.00 TIP3 H +ATOM 72795 OH2 TIP3 16177 -30.102 38.900 -47.225 1.00 0.00 TIP3 O +ATOM 72796 H1 TIP3 16177 -30.541 38.882 -46.334 1.00 0.00 TIP3 H +ATOM 72797 H2 TIP3 16177 -30.526 38.100 -47.599 1.00 0.00 TIP3 H +ATOM 72798 OH2 TIP3 16178 -33.449 39.145 -48.149 1.00 0.00 TIP3 O +ATOM 72799 H1 TIP3 16178 -33.821 38.900 -47.282 1.00 0.00 TIP3 H +ATOM 72800 H2 TIP3 16178 -34.100 39.742 -48.508 1.00 0.00 TIP3 H +ATOM 72801 OH2 TIP3 16179 -39.609 39.672 -40.782 1.00 0.00 TIP3 O +ATOM 72802 H1 TIP3 16179 -39.267 39.084 -40.064 1.00 0.00 TIP3 H +ATOM 72803 H2 TIP3 16179 -39.952 38.995 -41.395 1.00 0.00 TIP3 H +ATOM 72804 OH2 TIP3 16180 -39.217 -40.688 -46.189 1.00 0.00 TIP3 O +ATOM 72805 H1 TIP3 16180 -38.332 -40.278 -46.286 1.00 0.00 TIP3 H +ATOM 72806 H2 TIP3 16180 -39.464 -40.213 -45.381 1.00 0.00 TIP3 H +ATOM 72807 OH2 TIP3 16181 -31.740 39.029 -40.824 1.00 0.00 TIP3 O +ATOM 72808 H1 TIP3 16181 -32.686 39.132 -40.591 1.00 0.00 TIP3 H +ATOM 72809 H2 TIP3 16181 -31.253 39.113 -39.999 1.00 0.00 TIP3 H +ATOM 72810 OH2 TIP3 16182 -27.321 38.585 -37.728 1.00 0.00 TIP3 O +ATOM 72811 H1 TIP3 16182 -27.954 38.623 -36.955 1.00 0.00 TIP3 H +ATOM 72812 H2 TIP3 16182 -27.945 38.329 -38.420 1.00 0.00 TIP3 H +ATOM 72813 OH2 TIP3 16183 -35.594 38.317 -42.543 1.00 0.00 TIP3 O +ATOM 72814 H1 TIP3 16183 -35.876 37.382 -42.455 1.00 0.00 TIP3 H +ATOM 72815 H2 TIP3 16183 -34.749 38.191 -43.000 1.00 0.00 TIP3 H +ATOM 72816 OH2 TIP3 16184 -27.486 39.535 -46.554 1.00 0.00 TIP3 O +ATOM 72817 H1 TIP3 16184 -28.446 39.568 -46.800 1.00 0.00 TIP3 H +ATOM 72818 H2 TIP3 16184 -27.231 40.458 -46.443 1.00 0.00 TIP3 H +ATOM 72819 OH2 TIP3 16185 -37.540 39.207 -34.240 1.00 0.00 TIP3 O +ATOM 72820 H1 TIP3 16185 -38.440 39.578 -34.283 1.00 0.00 TIP3 H +ATOM 72821 H2 TIP3 16185 -37.682 38.363 -33.795 1.00 0.00 TIP3 H +ATOM 72822 OH2 TIP3 16186 -28.564 38.660 -35.416 1.00 0.00 TIP3 O +ATOM 72823 H1 TIP3 16186 -28.281 39.118 -34.621 1.00 0.00 TIP3 H +ATOM 72824 H2 TIP3 16186 -29.309 38.176 -34.990 1.00 0.00 TIP3 H +ATOM 72825 OH2 TIP3 16187 -28.113 38.535 -44.130 1.00 0.00 TIP3 O +ATOM 72826 H1 TIP3 16187 -27.842 38.941 -44.974 1.00 0.00 TIP3 H +ATOM 72827 H2 TIP3 16187 -27.583 38.982 -43.444 1.00 0.00 TIP3 H +ATOM 72828 OH2 TIP3 16188 -29.908 37.378 -42.364 1.00 0.00 TIP3 O +ATOM 72829 H1 TIP3 16188 -30.444 38.009 -41.841 1.00 0.00 TIP3 H +ATOM 72830 H2 TIP3 16188 -29.374 37.965 -42.936 1.00 0.00 TIP3 H +ATOM 72831 OH2 TIP3 16189 -34.340 38.447 -45.755 1.00 0.00 TIP3 O +ATOM 72832 H1 TIP3 16189 -34.351 39.325 -45.349 1.00 0.00 TIP3 H +ATOM 72833 H2 TIP3 16189 -33.454 38.100 -45.499 1.00 0.00 TIP3 H +ATOM 72834 OH2 TIP3 16190 -24.347 38.910 -33.384 1.00 0.00 TIP3 O +ATOM 72835 H1 TIP3 16190 -25.131 39.472 -33.418 1.00 0.00 TIP3 H +ATOM 72836 H2 TIP3 16190 -23.928 38.993 -34.251 1.00 0.00 TIP3 H +ATOM 72837 OH2 TIP3 16191 -37.060 36.347 -38.813 1.00 0.00 TIP3 O +ATOM 72838 H1 TIP3 16191 -37.127 36.322 -39.792 1.00 0.00 TIP3 H +ATOM 72839 H2 TIP3 16191 -37.413 35.469 -38.573 1.00 0.00 TIP3 H +ATOM 72840 OH2 TIP3 16192 -33.351 38.437 -35.256 1.00 0.00 TIP3 O +ATOM 72841 H1 TIP3 16192 -32.732 38.986 -35.758 1.00 0.00 TIP3 H +ATOM 72842 H2 TIP3 16192 -34.251 38.584 -35.594 1.00 0.00 TIP3 H +ATOM 72843 OH2 TIP3 16193 -32.489 36.038 -34.664 1.00 0.00 TIP3 O +ATOM 72844 H1 TIP3 16193 -32.612 37.017 -34.734 1.00 0.00 TIP3 H +ATOM 72845 H2 TIP3 16193 -33.209 35.726 -35.234 1.00 0.00 TIP3 H +ATOM 72846 OH2 TIP3 16194 -28.396 39.555 -32.018 1.00 0.00 TIP3 O +ATOM 72847 H1 TIP3 16194 -29.369 39.552 -32.005 1.00 0.00 TIP3 H +ATOM 72848 H2 TIP3 16194 -28.230 38.946 -31.295 1.00 0.00 TIP3 H +ATOM 72849 OH2 TIP3 16195 -26.797 38.025 -29.909 1.00 0.00 TIP3 O +ATOM 72850 H1 TIP3 16195 -26.978 37.058 -30.020 1.00 0.00 TIP3 H +ATOM 72851 H2 TIP3 16195 -27.186 38.248 -29.053 1.00 0.00 TIP3 H +ATOM 72852 OH2 TIP3 16196 -37.086 39.268 -30.785 1.00 0.00 TIP3 O +ATOM 72853 H1 TIP3 16196 -36.951 38.591 -31.476 1.00 0.00 TIP3 H +ATOM 72854 H2 TIP3 16196 -37.269 38.737 -29.990 1.00 0.00 TIP3 H +ATOM 72855 OH2 TIP3 16197 -32.291 35.469 -31.967 1.00 0.00 TIP3 O +ATOM 72856 H1 TIP3 16197 -31.598 34.779 -31.966 1.00 0.00 TIP3 H +ATOM 72857 H2 TIP3 16197 -32.335 35.648 -32.935 1.00 0.00 TIP3 H +ATOM 72858 OH2 TIP3 16198 -31.903 36.981 -29.766 1.00 0.00 TIP3 O +ATOM 72859 H1 TIP3 16198 -32.041 36.584 -30.662 1.00 0.00 TIP3 H +ATOM 72860 H2 TIP3 16198 -32.417 37.807 -29.899 1.00 0.00 TIP3 H +ATOM 72861 OH2 TIP3 16199 -24.101 39.087 -48.469 1.00 0.00 TIP3 O +ATOM 72862 H1 TIP3 16199 -23.516 38.743 -47.761 1.00 0.00 TIP3 H +ATOM 72863 H2 TIP3 16199 -24.969 38.699 -48.293 1.00 0.00 TIP3 H +ATOM 72864 OH2 TIP3 16200 -21.530 35.946 -29.956 1.00 0.00 TIP3 O +ATOM 72865 H1 TIP3 16200 -21.186 35.305 -30.600 1.00 0.00 TIP3 H +ATOM 72866 H2 TIP3 16200 -21.499 36.774 -30.477 1.00 0.00 TIP3 H +ATOM 72867 OH2 TIP3 16201 -23.826 37.892 -43.450 1.00 0.00 TIP3 O +ATOM 72868 H1 TIP3 16201 -23.679 37.540 -42.549 1.00 0.00 TIP3 H +ATOM 72869 H2 TIP3 16201 -24.515 37.319 -43.829 1.00 0.00 TIP3 H +ATOM 72870 OH2 TIP3 16202 -38.224 38.696 -38.890 1.00 0.00 TIP3 O +ATOM 72871 H1 TIP3 16202 -37.836 37.842 -38.595 1.00 0.00 TIP3 H +ATOM 72872 H2 TIP3 16202 -38.103 39.268 -38.138 1.00 0.00 TIP3 H +ATOM 72873 OH2 TIP3 16203 -21.999 38.149 -31.624 1.00 0.00 TIP3 O +ATOM 72874 H1 TIP3 16203 -22.947 38.386 -31.594 1.00 0.00 TIP3 H +ATOM 72875 H2 TIP3 16203 -22.008 37.508 -32.347 1.00 0.00 TIP3 H +ATOM 72876 OH2 TIP3 16204 -22.104 37.892 -46.869 1.00 0.00 TIP3 O +ATOM 72877 H1 TIP3 16204 -21.668 37.238 -47.443 1.00 0.00 TIP3 H +ATOM 72878 H2 TIP3 16204 -21.405 38.575 -46.779 1.00 0.00 TIP3 H +ATOM 72879 OH2 TIP3 16205 -39.860 37.633 -44.597 1.00 0.00 TIP3 O +ATOM 72880 H1 TIP3 16205 -40.607 37.973 -44.067 1.00 0.00 TIP3 H +ATOM 72881 H2 TIP3 16205 -39.319 38.415 -44.810 1.00 0.00 TIP3 H +ATOM 72882 OH2 TIP3 16206 40.668 36.554 -35.354 1.00 0.00 TIP3 O +ATOM 72883 H1 TIP3 16206 39.871 36.258 -34.882 1.00 0.00 TIP3 H +ATOM 72884 H2 TIP3 16206 40.232 37.193 -35.957 1.00 0.00 TIP3 H +ATOM 72885 OH2 TIP3 16207 -22.999 36.189 -33.715 1.00 0.00 TIP3 O +ATOM 72886 H1 TIP3 16207 -23.859 36.427 -34.109 1.00 0.00 TIP3 H +ATOM 72887 H2 TIP3 16207 -22.839 35.336 -34.168 1.00 0.00 TIP3 H +ATOM 72888 OH2 TIP3 16208 -29.591 37.562 -39.363 1.00 0.00 TIP3 O +ATOM 72889 H1 TIP3 16208 -30.289 36.963 -39.030 1.00 0.00 TIP3 H +ATOM 72890 H2 TIP3 16208 -29.181 37.034 -40.066 1.00 0.00 TIP3 H +ATOM 72891 OH2 TIP3 16209 -24.542 35.650 -39.382 1.00 0.00 TIP3 O +ATOM 72892 H1 TIP3 16209 -23.943 36.282 -39.852 1.00 0.00 TIP3 H +ATOM 72893 H2 TIP3 16209 -25.436 36.027 -39.575 1.00 0.00 TIP3 H +ATOM 72894 OH2 TIP3 16210 -22.862 36.868 -41.090 1.00 0.00 TIP3 O +ATOM 72895 H1 TIP3 16210 -22.089 36.444 -41.505 1.00 0.00 TIP3 H +ATOM 72896 H2 TIP3 16210 -22.443 37.760 -40.935 1.00 0.00 TIP3 H +ATOM 72897 OH2 TIP3 16211 -37.229 36.201 -41.598 1.00 0.00 TIP3 O +ATOM 72898 H1 TIP3 16211 -38.042 35.976 -42.081 1.00 0.00 TIP3 H +ATOM 72899 H2 TIP3 16211 -36.772 35.335 -41.637 1.00 0.00 TIP3 H +ATOM 72900 OH2 TIP3 16212 -38.389 35.932 -45.963 1.00 0.00 TIP3 O +ATOM 72901 H1 TIP3 16212 -37.980 36.669 -46.432 1.00 0.00 TIP3 H +ATOM 72902 H2 TIP3 16212 -39.043 36.423 -45.406 1.00 0.00 TIP3 H +ATOM 72903 OH2 TIP3 16213 -32.818 36.928 -42.129 1.00 0.00 TIP3 O +ATOM 72904 H1 TIP3 16213 -31.884 36.656 -42.125 1.00 0.00 TIP3 H +ATOM 72905 H2 TIP3 16213 -33.131 36.268 -41.470 1.00 0.00 TIP3 H +ATOM 72906 OH2 TIP3 16214 -27.101 36.164 -40.183 1.00 0.00 TIP3 O +ATOM 72907 H1 TIP3 16214 -27.161 36.281 -41.138 1.00 0.00 TIP3 H +ATOM 72908 H2 TIP3 16214 -27.563 35.310 -40.015 1.00 0.00 TIP3 H +ATOM 72909 OH2 TIP3 16215 -25.853 36.191 -44.462 1.00 0.00 TIP3 O +ATOM 72910 H1 TIP3 16215 -26.607 36.761 -44.662 1.00 0.00 TIP3 H +ATOM 72911 H2 TIP3 16215 -26.303 35.346 -44.216 1.00 0.00 TIP3 H +ATOM 72912 OH2 TIP3 16216 -36.657 37.928 -47.305 1.00 0.00 TIP3 O +ATOM 72913 H1 TIP3 16216 -36.148 37.298 -47.847 1.00 0.00 TIP3 H +ATOM 72914 H2 TIP3 16216 -35.943 38.191 -46.686 1.00 0.00 TIP3 H +ATOM 72915 OH2 TIP3 16217 -31.456 38.663 -44.937 1.00 0.00 TIP3 O +ATOM 72916 H1 TIP3 16217 -31.491 37.761 -44.517 1.00 0.00 TIP3 H +ATOM 72917 H2 TIP3 16217 -31.694 39.213 -44.196 1.00 0.00 TIP3 H +ATOM 72918 OH2 TIP3 16218 -37.364 36.780 -32.080 1.00 0.00 TIP3 O +ATOM 72919 H1 TIP3 16218 -37.780 35.972 -31.734 1.00 0.00 TIP3 H +ATOM 72920 H2 TIP3 16218 -36.457 36.671 -31.707 1.00 0.00 TIP3 H +ATOM 72921 OH2 TIP3 16219 -35.399 36.159 -30.434 1.00 0.00 TIP3 O +ATOM 72922 H1 TIP3 16219 -34.517 35.835 -30.711 1.00 0.00 TIP3 H +ATOM 72923 H2 TIP3 16219 -35.755 35.342 -30.047 1.00 0.00 TIP3 H +ATOM 72924 OH2 TIP3 16220 -26.978 35.394 -30.268 1.00 0.00 TIP3 O +ATOM 72925 H1 TIP3 16220 -26.884 34.931 -29.410 1.00 0.00 TIP3 H +ATOM 72926 H2 TIP3 16220 -26.061 35.377 -30.612 1.00 0.00 TIP3 H +ATOM 72927 OH2 TIP3 16221 -3.613 38.769 -37.163 1.00 0.00 TIP3 O +ATOM 72928 H1 TIP3 16221 -3.308 39.142 -36.311 1.00 0.00 TIP3 H +ATOM 72929 H2 TIP3 16221 -2.917 39.069 -37.752 1.00 0.00 TIP3 H +ATOM 72930 OH2 TIP3 16222 -15.804 39.511 -40.202 1.00 0.00 TIP3 O +ATOM 72931 H1 TIP3 16222 -15.744 40.377 -40.629 1.00 0.00 TIP3 H +ATOM 72932 H2 TIP3 16222 -16.231 38.967 -40.892 1.00 0.00 TIP3 H +ATOM 72933 OH2 TIP3 16223 -7.944 39.581 -42.140 1.00 0.00 TIP3 O +ATOM 72934 H1 TIP3 16223 -7.471 39.275 -41.322 1.00 0.00 TIP3 H +ATOM 72935 H2 TIP3 16223 -7.350 40.295 -42.401 1.00 0.00 TIP3 H +ATOM 72936 OH2 TIP3 16224 -3.000 -40.620 -34.740 1.00 0.00 TIP3 O +ATOM 72937 H1 TIP3 16224 -3.279 -39.732 -35.021 1.00 0.00 TIP3 H +ATOM 72938 H2 TIP3 16224 -2.737 -40.493 -33.820 1.00 0.00 TIP3 H +ATOM 72939 OH2 TIP3 16225 -16.962 38.486 -36.236 1.00 0.00 TIP3 O +ATOM 72940 H1 TIP3 16225 -17.240 39.098 -36.919 1.00 0.00 TIP3 H +ATOM 72941 H2 TIP3 16225 -17.512 38.771 -35.456 1.00 0.00 TIP3 H +ATOM 72942 OH2 TIP3 16226 -6.410 38.762 -40.019 1.00 0.00 TIP3 O +ATOM 72943 H1 TIP3 16226 -6.586 38.138 -39.300 1.00 0.00 TIP3 H +ATOM 72944 H2 TIP3 16226 -5.762 39.329 -39.561 1.00 0.00 TIP3 H +ATOM 72945 OH2 TIP3 16227 -5.902 37.837 -36.033 1.00 0.00 TIP3 O +ATOM 72946 H1 TIP3 16227 -6.736 38.228 -36.345 1.00 0.00 TIP3 H +ATOM 72947 H2 TIP3 16227 -5.245 38.131 -36.711 1.00 0.00 TIP3 H +ATOM 72948 OH2 TIP3 16228 -13.002 35.816 -38.687 1.00 0.00 TIP3 O +ATOM 72949 H1 TIP3 16228 -13.147 34.864 -38.831 1.00 0.00 TIP3 H +ATOM 72950 H2 TIP3 16228 -13.895 36.118 -38.412 1.00 0.00 TIP3 H +ATOM 72951 OH2 TIP3 16229 -4.596 35.691 -45.651 1.00 0.00 TIP3 O +ATOM 72952 H1 TIP3 16229 -5.541 35.862 -45.444 1.00 0.00 TIP3 H +ATOM 72953 H2 TIP3 16229 -4.378 36.524 -46.114 1.00 0.00 TIP3 H +ATOM 72954 OH2 TIP3 16230 -15.572 36.709 -38.030 1.00 0.00 TIP3 O +ATOM 72955 H1 TIP3 16230 -16.493 36.544 -38.332 1.00 0.00 TIP3 H +ATOM 72956 H2 TIP3 16230 -15.713 37.517 -37.509 1.00 0.00 TIP3 H +ATOM 72957 OH2 TIP3 16231 -10.957 36.363 -34.604 1.00 0.00 TIP3 O +ATOM 72958 H1 TIP3 16231 -10.552 35.987 -33.803 1.00 0.00 TIP3 H +ATOM 72959 H2 TIP3 16231 -11.925 36.244 -34.447 1.00 0.00 TIP3 H +ATOM 72960 OH2 TIP3 16232 -11.270 38.929 -47.238 1.00 0.00 TIP3 O +ATOM 72961 H1 TIP3 16232 -11.667 38.886 -46.340 1.00 0.00 TIP3 H +ATOM 72962 H2 TIP3 16232 -11.680 38.128 -47.613 1.00 0.00 TIP3 H +ATOM 72963 OH2 TIP3 16233 -14.749 38.866 -48.277 1.00 0.00 TIP3 O +ATOM 72964 H1 TIP3 16233 -14.941 38.949 -47.324 1.00 0.00 TIP3 H +ATOM 72965 H2 TIP3 16233 -15.014 39.778 -48.476 1.00 0.00 TIP3 H +ATOM 72966 OH2 TIP3 16234 -21.243 38.983 -41.006 1.00 0.00 TIP3 O +ATOM 72967 H1 TIP3 16234 -20.576 39.057 -40.280 1.00 0.00 TIP3 H +ATOM 72968 H2 TIP3 16234 -20.721 38.711 -41.783 1.00 0.00 TIP3 H +ATOM 72969 OH2 TIP3 16235 -20.199 -40.883 -45.825 1.00 0.00 TIP3 O +ATOM 72970 H1 TIP3 16235 -19.502 -40.331 -46.228 1.00 0.00 TIP3 H +ATOM 72971 H2 TIP3 16235 -20.669 -40.219 -45.300 1.00 0.00 TIP3 H +ATOM 72972 OH2 TIP3 16236 -12.965 38.869 -40.781 1.00 0.00 TIP3 O +ATOM 72973 H1 TIP3 16236 -13.859 39.208 -40.578 1.00 0.00 TIP3 H +ATOM 72974 H2 TIP3 16236 -12.412 39.196 -40.048 1.00 0.00 TIP3 H +ATOM 72975 OH2 TIP3 16237 -8.524 38.606 -37.600 1.00 0.00 TIP3 O +ATOM 72976 H1 TIP3 16237 -9.230 38.658 -36.915 1.00 0.00 TIP3 H +ATOM 72977 H2 TIP3 16237 -9.051 38.361 -38.378 1.00 0.00 TIP3 H +ATOM 72978 OH2 TIP3 16238 -16.726 38.234 -42.466 1.00 0.00 TIP3 O +ATOM 72979 H1 TIP3 16238 -17.026 37.311 -42.512 1.00 0.00 TIP3 H +ATOM 72980 H2 TIP3 16238 -15.953 38.219 -43.044 1.00 0.00 TIP3 H +ATOM 72981 OH2 TIP3 16239 -8.652 39.531 -46.548 1.00 0.00 TIP3 O +ATOM 72982 H1 TIP3 16239 -9.603 39.590 -46.823 1.00 0.00 TIP3 H +ATOM 72983 H2 TIP3 16239 -8.374 40.449 -46.442 1.00 0.00 TIP3 H +ATOM 72984 OH2 TIP3 16240 -18.759 39.142 -34.318 1.00 0.00 TIP3 O +ATOM 72985 H1 TIP3 16240 -19.620 39.563 -34.264 1.00 0.00 TIP3 H +ATOM 72986 H2 TIP3 16240 -18.835 38.403 -33.704 1.00 0.00 TIP3 H +ATOM 72987 OH2 TIP3 16241 -10.014 38.798 -35.313 1.00 0.00 TIP3 O +ATOM 72988 H1 TIP3 16241 -9.396 39.025 -34.620 1.00 0.00 TIP3 H +ATOM 72989 H2 TIP3 16241 -10.401 37.980 -34.947 1.00 0.00 TIP3 H +ATOM 72990 OH2 TIP3 16242 -9.280 38.548 -44.135 1.00 0.00 TIP3 O +ATOM 72991 H1 TIP3 16242 -8.978 38.935 -44.980 1.00 0.00 TIP3 H +ATOM 72992 H2 TIP3 16242 -8.710 38.977 -43.461 1.00 0.00 TIP3 H +ATOM 72993 OH2 TIP3 16243 -11.156 37.408 -42.449 1.00 0.00 TIP3 O +ATOM 72994 H1 TIP3 16243 -11.504 38.007 -41.756 1.00 0.00 TIP3 H +ATOM 72995 H2 TIP3 16243 -10.476 37.956 -42.906 1.00 0.00 TIP3 H +ATOM 72996 OH2 TIP3 16244 -15.524 38.401 -45.672 1.00 0.00 TIP3 O +ATOM 72997 H1 TIP3 16244 -15.564 39.362 -45.482 1.00 0.00 TIP3 H +ATOM 72998 H2 TIP3 16244 -14.584 38.194 -45.535 1.00 0.00 TIP3 H +ATOM 72999 OH2 TIP3 16245 -5.459 39.020 -33.422 1.00 0.00 TIP3 O +ATOM 73000 H1 TIP3 16245 -6.333 39.392 -33.588 1.00 0.00 TIP3 H +ATOM 73001 H2 TIP3 16245 -5.108 38.892 -34.331 1.00 0.00 TIP3 H +ATOM 73002 OH2 TIP3 16246 -18.101 36.311 -38.760 1.00 0.00 TIP3 O +ATOM 73003 H1 TIP3 16246 -18.223 36.392 -39.736 1.00 0.00 TIP3 H +ATOM 73004 H2 TIP3 16246 -18.534 35.469 -38.556 1.00 0.00 TIP3 H +ATOM 73005 OH2 TIP3 16247 -14.421 38.427 -35.259 1.00 0.00 TIP3 O +ATOM 73006 H1 TIP3 16247 -13.913 39.068 -35.774 1.00 0.00 TIP3 H +ATOM 73007 H2 TIP3 16247 -15.358 38.594 -35.495 1.00 0.00 TIP3 H +ATOM 73008 OH2 TIP3 16248 -13.618 36.061 -34.673 1.00 0.00 TIP3 O +ATOM 73009 H1 TIP3 16248 -13.832 37.014 -34.819 1.00 0.00 TIP3 H +ATOM 73010 H2 TIP3 16248 -14.361 35.670 -35.161 1.00 0.00 TIP3 H +ATOM 73011 OH2 TIP3 16249 -9.696 39.377 -32.168 1.00 0.00 TIP3 O +ATOM 73012 H1 TIP3 16249 -10.562 39.644 -31.853 1.00 0.00 TIP3 H +ATOM 73013 H2 TIP3 16249 -9.361 38.974 -31.354 1.00 0.00 TIP3 H +ATOM 73014 OH2 TIP3 16250 -7.992 38.027 -29.945 1.00 0.00 TIP3 O +ATOM 73015 H1 TIP3 16250 -8.117 37.046 -30.012 1.00 0.00 TIP3 H +ATOM 73016 H2 TIP3 16250 -8.300 38.217 -29.041 1.00 0.00 TIP3 H +ATOM 73017 OH2 TIP3 16251 -18.236 39.274 -30.815 1.00 0.00 TIP3 O +ATOM 73018 H1 TIP3 16251 -18.126 38.582 -31.491 1.00 0.00 TIP3 H +ATOM 73019 H2 TIP3 16251 -18.440 38.769 -30.004 1.00 0.00 TIP3 H +ATOM 73020 OH2 TIP3 16252 -13.383 35.532 -31.985 1.00 0.00 TIP3 O +ATOM 73021 H1 TIP3 16252 -12.757 34.776 -31.951 1.00 0.00 TIP3 H +ATOM 73022 H2 TIP3 16252 -13.520 35.584 -32.953 1.00 0.00 TIP3 H +ATOM 73023 OH2 TIP3 16253 -13.003 37.026 -29.812 1.00 0.00 TIP3 O +ATOM 73024 H1 TIP3 16253 -13.227 36.572 -30.657 1.00 0.00 TIP3 H +ATOM 73025 H2 TIP3 16253 -13.585 37.815 -29.866 1.00 0.00 TIP3 H +ATOM 73026 OH2 TIP3 16254 -5.246 39.091 -48.473 1.00 0.00 TIP3 O +ATOM 73027 H1 TIP3 16254 -4.657 38.747 -47.773 1.00 0.00 TIP3 H +ATOM 73028 H2 TIP3 16254 -6.109 38.696 -48.296 1.00 0.00 TIP3 H +ATOM 73029 OH2 TIP3 16255 -2.664 35.982 -29.952 1.00 0.00 TIP3 O +ATOM 73030 H1 TIP3 16255 -2.316 35.295 -30.546 1.00 0.00 TIP3 H +ATOM 73031 H2 TIP3 16255 -2.611 36.780 -30.496 1.00 0.00 TIP3 H +ATOM 73032 OH2 TIP3 16256 -5.001 37.906 -43.436 1.00 0.00 TIP3 O +ATOM 73033 H1 TIP3 16256 -4.806 37.494 -42.567 1.00 0.00 TIP3 H +ATOM 73034 H2 TIP3 16256 -5.629 37.282 -43.839 1.00 0.00 TIP3 H +ATOM 73035 OH2 TIP3 16257 -19.435 38.713 -38.995 1.00 0.00 TIP3 O +ATOM 73036 H1 TIP3 16257 -19.046 37.885 -38.648 1.00 0.00 TIP3 H +ATOM 73037 H2 TIP3 16257 -19.271 39.339 -38.303 1.00 0.00 TIP3 H +ATOM 73038 OH2 TIP3 16258 -3.185 38.220 -31.696 1.00 0.00 TIP3 O +ATOM 73039 H1 TIP3 16258 -4.147 38.155 -31.607 1.00 0.00 TIP3 H +ATOM 73040 H2 TIP3 16258 -3.054 37.491 -32.327 1.00 0.00 TIP3 H +ATOM 73041 OH2 TIP3 16259 -3.257 37.886 -46.852 1.00 0.00 TIP3 O +ATOM 73042 H1 TIP3 16259 -2.814 37.242 -47.433 1.00 0.00 TIP3 H +ATOM 73043 H2 TIP3 16259 -2.571 38.585 -46.765 1.00 0.00 TIP3 H +ATOM 73044 OH2 TIP3 16260 -20.902 37.999 -43.658 1.00 0.00 TIP3 O +ATOM 73045 H1 TIP3 16260 -21.844 38.161 -43.857 1.00 0.00 TIP3 H +ATOM 73046 H2 TIP3 16260 -20.513 38.407 -44.455 1.00 0.00 TIP3 H +ATOM 73047 OH2 TIP3 16261 -20.929 36.689 -35.488 1.00 0.00 TIP3 O +ATOM 73048 H1 TIP3 16261 -21.588 36.469 -34.801 1.00 0.00 TIP3 H +ATOM 73049 H2 TIP3 16261 -21.410 37.371 -36.001 1.00 0.00 TIP3 H +ATOM 73050 OH2 TIP3 16262 -4.199 36.233 -33.692 1.00 0.00 TIP3 O +ATOM 73051 H1 TIP3 16262 -5.039 36.394 -34.155 1.00 0.00 TIP3 H +ATOM 73052 H2 TIP3 16262 -3.976 35.368 -34.122 1.00 0.00 TIP3 H +ATOM 73053 OH2 TIP3 16263 -10.729 37.563 -39.337 1.00 0.00 TIP3 O +ATOM 73054 H1 TIP3 16263 -11.452 36.953 -39.110 1.00 0.00 TIP3 H +ATOM 73055 H2 TIP3 16263 -10.252 37.055 -40.007 1.00 0.00 TIP3 H +ATOM 73056 OH2 TIP3 16264 -5.703 35.665 -39.340 1.00 0.00 TIP3 O +ATOM 73057 H1 TIP3 16264 -5.054 36.221 -39.839 1.00 0.00 TIP3 H +ATOM 73058 H2 TIP3 16264 -6.576 36.016 -39.619 1.00 0.00 TIP3 H +ATOM 73059 OH2 TIP3 16265 -4.005 36.890 -41.067 1.00 0.00 TIP3 O +ATOM 73060 H1 TIP3 16265 -3.294 36.365 -41.500 1.00 0.00 TIP3 H +ATOM 73061 H2 TIP3 16265 -3.520 37.745 -40.966 1.00 0.00 TIP3 H +ATOM 73062 OH2 TIP3 16266 -18.435 36.195 -41.525 1.00 0.00 TIP3 O +ATOM 73063 H1 TIP3 16266 -19.165 36.068 -42.150 1.00 0.00 TIP3 H +ATOM 73064 H2 TIP3 16266 -17.945 35.360 -41.650 1.00 0.00 TIP3 H +ATOM 73065 OH2 TIP3 16267 -19.642 35.958 -45.822 1.00 0.00 TIP3 O +ATOM 73066 H1 TIP3 16267 -19.164 36.611 -46.369 1.00 0.00 TIP3 H +ATOM 73067 H2 TIP3 16267 -20.255 36.562 -45.375 1.00 0.00 TIP3 H +ATOM 73068 OH2 TIP3 16268 -13.990 36.242 -41.769 1.00 0.00 TIP3 O +ATOM 73069 H1 TIP3 16268 -13.064 36.525 -41.863 1.00 0.00 TIP3 H +ATOM 73070 H2 TIP3 16268 -13.982 35.924 -40.866 1.00 0.00 TIP3 H +ATOM 73071 OH2 TIP3 16269 -8.234 36.165 -40.169 1.00 0.00 TIP3 O +ATOM 73072 H1 TIP3 16269 -8.281 36.280 -41.123 1.00 0.00 TIP3 H +ATOM 73073 H2 TIP3 16269 -8.666 35.293 -40.025 1.00 0.00 TIP3 H +ATOM 73074 OH2 TIP3 16270 -6.979 36.234 -44.485 1.00 0.00 TIP3 O +ATOM 73075 H1 TIP3 16270 -7.765 36.766 -44.648 1.00 0.00 TIP3 H +ATOM 73076 H2 TIP3 16270 -7.367 35.373 -44.198 1.00 0.00 TIP3 H +ATOM 73077 OH2 TIP3 16271 -17.843 37.922 -47.304 1.00 0.00 TIP3 O +ATOM 73078 H1 TIP3 16271 -17.312 37.337 -47.871 1.00 0.00 TIP3 H +ATOM 73079 H2 TIP3 16271 -17.132 38.243 -46.711 1.00 0.00 TIP3 H +ATOM 73080 OH2 TIP3 16272 -12.658 38.297 -44.936 1.00 0.00 TIP3 O +ATOM 73081 H1 TIP3 16272 -12.550 37.663 -44.206 1.00 0.00 TIP3 H +ATOM 73082 H2 TIP3 16272 -12.814 39.109 -44.439 1.00 0.00 TIP3 H +ATOM 73083 OH2 TIP3 16273 -18.541 36.782 -32.117 1.00 0.00 TIP3 O +ATOM 73084 H1 TIP3 16273 -18.984 36.007 -31.728 1.00 0.00 TIP3 H +ATOM 73085 H2 TIP3 16273 -17.654 36.713 -31.699 1.00 0.00 TIP3 H +ATOM 73086 OH2 TIP3 16274 -16.555 36.134 -30.436 1.00 0.00 TIP3 O +ATOM 73087 H1 TIP3 16274 -15.672 35.797 -30.678 1.00 0.00 TIP3 H +ATOM 73088 H2 TIP3 16274 -16.921 35.326 -30.020 1.00 0.00 TIP3 H +ATOM 73089 OH2 TIP3 16275 -8.167 35.394 -30.297 1.00 0.00 TIP3 O +ATOM 73090 H1 TIP3 16275 -8.069 34.905 -29.456 1.00 0.00 TIP3 H +ATOM 73091 H2 TIP3 16275 -7.245 35.374 -30.632 1.00 0.00 TIP3 H +ATOM 73092 OH2 TIP3 16276 15.205 38.849 -37.181 1.00 0.00 TIP3 O +ATOM 73093 H1 TIP3 16276 15.554 39.143 -36.307 1.00 0.00 TIP3 H +ATOM 73094 H2 TIP3 16276 15.951 39.072 -37.746 1.00 0.00 TIP3 H +ATOM 73095 OH2 TIP3 16277 3.035 39.526 -40.173 1.00 0.00 TIP3 O +ATOM 73096 H1 TIP3 16277 3.126 40.346 -40.679 1.00 0.00 TIP3 H +ATOM 73097 H2 TIP3 16277 2.619 38.983 -40.883 1.00 0.00 TIP3 H +ATOM 73098 OH2 TIP3 16278 10.921 39.588 -42.127 1.00 0.00 TIP3 O +ATOM 73099 H1 TIP3 16278 11.412 39.257 -41.331 1.00 0.00 TIP3 H +ATOM 73100 H2 TIP3 16278 11.530 40.285 -42.404 1.00 0.00 TIP3 H +ATOM 73101 OH2 TIP3 16279 15.797 -40.668 -34.751 1.00 0.00 TIP3 O +ATOM 73102 H1 TIP3 16279 15.572 -39.738 -34.947 1.00 0.00 TIP3 H +ATOM 73103 H2 TIP3 16279 16.086 -40.580 -33.823 1.00 0.00 TIP3 H +ATOM 73104 OH2 TIP3 16280 1.931 38.494 -36.195 1.00 0.00 TIP3 O +ATOM 73105 H1 TIP3 16280 1.631 39.052 -36.917 1.00 0.00 TIP3 H +ATOM 73106 H2 TIP3 16280 1.320 38.742 -35.456 1.00 0.00 TIP3 H +ATOM 73107 OH2 TIP3 16281 12.435 38.763 -39.996 1.00 0.00 TIP3 O +ATOM 73108 H1 TIP3 16281 12.301 38.073 -39.334 1.00 0.00 TIP3 H +ATOM 73109 H2 TIP3 16281 13.102 39.309 -39.552 1.00 0.00 TIP3 H +ATOM 73110 OH2 TIP3 16282 13.055 37.732 -36.039 1.00 0.00 TIP3 O +ATOM 73111 H1 TIP3 16282 12.179 37.971 -36.352 1.00 0.00 TIP3 H +ATOM 73112 H2 TIP3 16282 13.716 38.086 -36.686 1.00 0.00 TIP3 H +ATOM 73113 OH2 TIP3 16283 5.853 35.812 -38.696 1.00 0.00 TIP3 O +ATOM 73114 H1 TIP3 16283 5.669 34.868 -38.820 1.00 0.00 TIP3 H +ATOM 73115 H2 TIP3 16283 4.972 36.133 -38.410 1.00 0.00 TIP3 H +ATOM 73116 OH2 TIP3 16284 14.259 35.693 -45.650 1.00 0.00 TIP3 O +ATOM 73117 H1 TIP3 16284 13.314 35.849 -45.426 1.00 0.00 TIP3 H +ATOM 73118 H2 TIP3 16284 14.467 36.527 -46.115 1.00 0.00 TIP3 H +ATOM 73119 OH2 TIP3 16285 3.271 36.716 -38.033 1.00 0.00 TIP3 O +ATOM 73120 H1 TIP3 16285 2.350 36.543 -38.337 1.00 0.00 TIP3 H +ATOM 73121 H2 TIP3 16285 3.127 37.526 -37.520 1.00 0.00 TIP3 H +ATOM 73122 OH2 TIP3 16286 7.908 36.359 -34.606 1.00 0.00 TIP3 O +ATOM 73123 H1 TIP3 16286 8.274 36.029 -33.769 1.00 0.00 TIP3 H +ATOM 73124 H2 TIP3 16286 6.929 36.292 -34.467 1.00 0.00 TIP3 H +ATOM 73125 OH2 TIP3 16287 7.598 38.892 -47.192 1.00 0.00 TIP3 O +ATOM 73126 H1 TIP3 16287 7.152 38.869 -46.316 1.00 0.00 TIP3 H +ATOM 73127 H2 TIP3 16287 7.193 38.108 -47.606 1.00 0.00 TIP3 H +ATOM 73128 OH2 TIP3 16288 4.236 39.064 -48.165 1.00 0.00 TIP3 O +ATOM 73129 H1 TIP3 16288 3.843 38.951 -47.277 1.00 0.00 TIP3 H +ATOM 73130 H2 TIP3 16288 3.678 39.763 -48.520 1.00 0.00 TIP3 H +ATOM 73131 OH2 TIP3 16289 -2.384 39.049 -40.998 1.00 0.00 TIP3 O +ATOM 73132 H1 TIP3 16289 -1.702 39.003 -40.290 1.00 0.00 TIP3 H +ATOM 73133 H2 TIP3 16289 -1.898 38.723 -41.784 1.00 0.00 TIP3 H +ATOM 73134 OH2 TIP3 16290 -1.348 -40.891 -45.846 1.00 0.00 TIP3 O +ATOM 73135 H1 TIP3 16290 -0.645 -40.328 -46.203 1.00 0.00 TIP3 H +ATOM 73136 H2 TIP3 16290 -1.782 -40.252 -45.256 1.00 0.00 TIP3 H +ATOM 73137 OH2 TIP3 16291 5.835 38.846 -40.738 1.00 0.00 TIP3 O +ATOM 73138 H1 TIP3 16291 4.949 39.241 -40.600 1.00 0.00 TIP3 H +ATOM 73139 H2 TIP3 16291 6.400 39.228 -40.036 1.00 0.00 TIP3 H +ATOM 73140 OH2 TIP3 16292 10.236 38.537 -37.746 1.00 0.00 TIP3 O +ATOM 73141 H1 TIP3 16292 9.543 38.472 -37.039 1.00 0.00 TIP3 H +ATOM 73142 H2 TIP3 16292 9.710 38.258 -38.514 1.00 0.00 TIP3 H +ATOM 73143 OH2 TIP3 16293 2.220 37.921 -42.277 1.00 0.00 TIP3 O +ATOM 73144 H1 TIP3 16293 1.842 37.107 -42.605 1.00 0.00 TIP3 H +ATOM 73145 H2 TIP3 16293 2.778 38.262 -42.994 1.00 0.00 TIP3 H +ATOM 73146 OH2 TIP3 16294 10.202 39.523 -46.514 1.00 0.00 TIP3 O +ATOM 73147 H1 TIP3 16294 9.262 39.586 -46.808 1.00 0.00 TIP3 H +ATOM 73148 H2 TIP3 16294 10.480 40.442 -46.425 1.00 0.00 TIP3 H +ATOM 73149 OH2 TIP3 16295 0.147 39.189 -34.208 1.00 0.00 TIP3 O +ATOM 73150 H1 TIP3 16295 -0.753 39.517 -34.274 1.00 0.00 TIP3 H +ATOM 73151 H2 TIP3 16295 0.019 38.340 -33.762 1.00 0.00 TIP3 H +ATOM 73152 OH2 TIP3 16296 9.213 38.611 -35.316 1.00 0.00 TIP3 O +ATOM 73153 H1 TIP3 16296 9.459 38.949 -34.456 1.00 0.00 TIP3 H +ATOM 73154 H2 TIP3 16296 8.521 37.969 -35.026 1.00 0.00 TIP3 H +ATOM 73155 OH2 TIP3 16297 9.549 38.591 -44.125 1.00 0.00 TIP3 O +ATOM 73156 H1 TIP3 16297 9.875 38.943 -44.978 1.00 0.00 TIP3 H +ATOM 73157 H2 TIP3 16297 10.123 39.011 -43.448 1.00 0.00 TIP3 H +ATOM 73158 OH2 TIP3 16298 7.690 37.389 -42.447 1.00 0.00 TIP3 O +ATOM 73159 H1 TIP3 16298 7.321 37.994 -41.776 1.00 0.00 TIP3 H +ATOM 73160 H2 TIP3 16298 8.368 37.952 -42.892 1.00 0.00 TIP3 H +ATOM 73161 OH2 TIP3 16299 3.346 38.483 -45.753 1.00 0.00 TIP3 O +ATOM 73162 H1 TIP3 16299 3.234 39.336 -45.280 1.00 0.00 TIP3 H +ATOM 73163 H2 TIP3 16299 4.237 38.193 -45.490 1.00 0.00 TIP3 H +ATOM 73164 OH2 TIP3 16300 13.329 38.900 -33.425 1.00 0.00 TIP3 O +ATOM 73165 H1 TIP3 16300 12.632 39.549 -33.391 1.00 0.00 TIP3 H +ATOM 73166 H2 TIP3 16300 13.839 39.000 -34.241 1.00 0.00 TIP3 H +ATOM 73167 OH2 TIP3 16301 0.736 36.336 -38.786 1.00 0.00 TIP3 O +ATOM 73168 H1 TIP3 16301 0.619 36.364 -39.768 1.00 0.00 TIP3 H +ATOM 73169 H2 TIP3 16301 0.327 35.465 -38.573 1.00 0.00 TIP3 H +ATOM 73170 OH2 TIP3 16302 4.445 38.500 -35.184 1.00 0.00 TIP3 O +ATOM 73171 H1 TIP3 16302 4.955 38.983 -35.840 1.00 0.00 TIP3 H +ATOM 73172 H2 TIP3 16302 3.515 38.559 -35.502 1.00 0.00 TIP3 H +ATOM 73173 OH2 TIP3 16303 5.250 36.065 -34.681 1.00 0.00 TIP3 O +ATOM 73174 H1 TIP3 16303 5.022 37.021 -34.782 1.00 0.00 TIP3 H +ATOM 73175 H2 TIP3 16303 4.499 35.665 -35.151 1.00 0.00 TIP3 H +ATOM 73176 OH2 TIP3 16304 9.076 39.440 -32.235 1.00 0.00 TIP3 O +ATOM 73177 H1 TIP3 16304 8.248 39.589 -31.774 1.00 0.00 TIP3 H +ATOM 73178 H2 TIP3 16304 9.554 39.071 -31.461 1.00 0.00 TIP3 H +ATOM 73179 OH2 TIP3 16305 10.930 37.992 -29.897 1.00 0.00 TIP3 O +ATOM 73180 H1 TIP3 16305 10.792 37.026 -29.993 1.00 0.00 TIP3 H +ATOM 73181 H2 TIP3 16305 10.576 38.208 -29.019 1.00 0.00 TIP3 H +ATOM 73182 OH2 TIP3 16306 0.530 39.316 -30.801 1.00 0.00 TIP3 O +ATOM 73183 H1 TIP3 16306 0.750 38.651 -31.487 1.00 0.00 TIP3 H +ATOM 73184 H2 TIP3 16306 0.427 38.785 -30.002 1.00 0.00 TIP3 H +ATOM 73185 OH2 TIP3 16307 5.490 35.559 -31.991 1.00 0.00 TIP3 O +ATOM 73186 H1 TIP3 16307 6.028 34.744 -31.935 1.00 0.00 TIP3 H +ATOM 73187 H2 TIP3 16307 5.328 35.608 -32.957 1.00 0.00 TIP3 H +ATOM 73188 OH2 TIP3 16308 5.855 37.028 -29.815 1.00 0.00 TIP3 O +ATOM 73189 H1 TIP3 16308 5.608 36.546 -30.639 1.00 0.00 TIP3 H +ATOM 73190 H2 TIP3 16308 5.253 37.805 -29.861 1.00 0.00 TIP3 H +ATOM 73191 OH2 TIP3 16309 13.612 39.047 -48.535 1.00 0.00 TIP3 O +ATOM 73192 H1 TIP3 16309 14.184 38.767 -47.794 1.00 0.00 TIP3 H +ATOM 73193 H2 TIP3 16309 12.741 38.713 -48.292 1.00 0.00 TIP3 H +ATOM 73194 OH2 TIP3 16310 16.791 36.470 -29.647 1.00 0.00 TIP3 O +ATOM 73195 H1 TIP3 16310 16.673 35.595 -30.086 1.00 0.00 TIP3 H +ATOM 73196 H2 TIP3 16310 16.292 36.952 -30.344 1.00 0.00 TIP3 H +ATOM 73197 OH2 TIP3 16311 13.873 37.919 -43.442 1.00 0.00 TIP3 O +ATOM 73198 H1 TIP3 16311 14.067 37.517 -42.569 1.00 0.00 TIP3 H +ATOM 73199 H2 TIP3 16311 13.256 37.284 -43.841 1.00 0.00 TIP3 H +ATOM 73200 OH2 TIP3 16312 -0.660 38.700 -38.895 1.00 0.00 TIP3 O +ATOM 73201 H1 TIP3 16312 -0.197 37.861 -38.688 1.00 0.00 TIP3 H +ATOM 73202 H2 TIP3 16312 -0.307 39.297 -38.263 1.00 0.00 TIP3 H +ATOM 73203 OH2 TIP3 16313 15.712 38.169 -31.653 1.00 0.00 TIP3 O +ATOM 73204 H1 TIP3 16313 14.762 38.354 -31.569 1.00 0.00 TIP3 H +ATOM 73205 H2 TIP3 16313 15.701 37.442 -32.294 1.00 0.00 TIP3 H +ATOM 73206 OH2 TIP3 16314 15.599 37.892 -46.901 1.00 0.00 TIP3 O +ATOM 73207 H1 TIP3 16314 16.059 37.229 -47.438 1.00 0.00 TIP3 H +ATOM 73208 H2 TIP3 16314 16.273 38.599 -46.805 1.00 0.00 TIP3 H +ATOM 73209 OH2 TIP3 16315 -2.073 38.042 -43.652 1.00 0.00 TIP3 O +ATOM 73210 H1 TIP3 16315 -3.015 38.125 -43.892 1.00 0.00 TIP3 H +ATOM 73211 H2 TIP3 16315 -1.665 38.425 -44.450 1.00 0.00 TIP3 H +ATOM 73212 OH2 TIP3 16316 -2.016 36.814 -35.402 1.00 0.00 TIP3 O +ATOM 73213 H1 TIP3 16316 -2.704 36.391 -34.856 1.00 0.00 TIP3 H +ATOM 73214 H2 TIP3 16316 -2.574 37.270 -36.049 1.00 0.00 TIP3 H +ATOM 73215 OH2 TIP3 16317 14.702 36.328 -33.836 1.00 0.00 TIP3 O +ATOM 73216 H1 TIP3 16317 13.776 36.407 -34.102 1.00 0.00 TIP3 H +ATOM 73217 H2 TIP3 16317 14.887 35.401 -34.093 1.00 0.00 TIP3 H +ATOM 73218 OH2 TIP3 16318 8.154 37.530 -39.358 1.00 0.00 TIP3 O +ATOM 73219 H1 TIP3 16318 7.397 36.963 -39.118 1.00 0.00 TIP3 H +ATOM 73220 H2 TIP3 16318 8.567 37.013 -40.061 1.00 0.00 TIP3 H +ATOM 73221 OH2 TIP3 16319 13.188 35.711 -39.276 1.00 0.00 TIP3 O +ATOM 73222 H1 TIP3 16319 13.792 36.222 -39.875 1.00 0.00 TIP3 H +ATOM 73223 H2 TIP3 16319 12.295 35.994 -39.585 1.00 0.00 TIP3 H +ATOM 73224 OH2 TIP3 16320 14.866 36.881 -41.089 1.00 0.00 TIP3 O +ATOM 73225 H1 TIP3 16320 15.577 36.353 -41.518 1.00 0.00 TIP3 H +ATOM 73226 H2 TIP3 16320 15.347 37.732 -40.973 1.00 0.00 TIP3 H +ATOM 73227 OH2 TIP3 16321 0.380 36.119 -41.483 1.00 0.00 TIP3 O +ATOM 73228 H1 TIP3 16321 -0.338 36.018 -42.123 1.00 0.00 TIP3 H +ATOM 73229 H2 TIP3 16321 0.890 35.302 -41.628 1.00 0.00 TIP3 H +ATOM 73230 OH2 TIP3 16322 -0.789 35.963 -45.844 1.00 0.00 TIP3 O +ATOM 73231 H1 TIP3 16322 -0.306 36.643 -46.359 1.00 0.00 TIP3 H +ATOM 73232 H2 TIP3 16322 -1.394 36.520 -45.331 1.00 0.00 TIP3 H +ATOM 73233 OH2 TIP3 16323 4.954 35.996 -41.790 1.00 0.00 TIP3 O +ATOM 73234 H1 TIP3 16323 5.747 36.559 -41.849 1.00 0.00 TIP3 H +ATOM 73235 H2 TIP3 16323 4.804 35.995 -40.844 1.00 0.00 TIP3 H +ATOM 73236 OH2 TIP3 16324 10.655 36.179 -40.140 1.00 0.00 TIP3 O +ATOM 73237 H1 TIP3 16324 10.573 36.299 -41.093 1.00 0.00 TIP3 H +ATOM 73238 H2 TIP3 16324 10.181 35.328 -39.988 1.00 0.00 TIP3 H +ATOM 73239 OH2 TIP3 16325 11.863 36.198 -44.487 1.00 0.00 TIP3 O +ATOM 73240 H1 TIP3 16325 11.103 36.770 -44.655 1.00 0.00 TIP3 H +ATOM 73241 H2 TIP3 16325 11.443 35.353 -44.195 1.00 0.00 TIP3 H +ATOM 73242 OH2 TIP3 16326 1.011 37.920 -47.290 1.00 0.00 TIP3 O +ATOM 73243 H1 TIP3 16326 1.522 37.328 -47.868 1.00 0.00 TIP3 H +ATOM 73244 H2 TIP3 16326 1.731 38.237 -46.704 1.00 0.00 TIP3 H +ATOM 73245 OH2 TIP3 16327 6.245 38.259 -44.923 1.00 0.00 TIP3 O +ATOM 73246 H1 TIP3 16327 6.320 37.618 -44.195 1.00 0.00 TIP3 H +ATOM 73247 H2 TIP3 16327 6.063 39.060 -44.418 1.00 0.00 TIP3 H +ATOM 73248 OH2 TIP3 16328 0.320 36.809 -32.099 1.00 0.00 TIP3 O +ATOM 73249 H1 TIP3 16328 -0.114 36.025 -31.714 1.00 0.00 TIP3 H +ATOM 73250 H2 TIP3 16328 1.212 36.738 -31.691 1.00 0.00 TIP3 H +ATOM 73251 OH2 TIP3 16329 2.297 36.158 -30.392 1.00 0.00 TIP3 O +ATOM 73252 H1 TIP3 16329 3.173 35.830 -30.669 1.00 0.00 TIP3 H +ATOM 73253 H2 TIP3 16329 1.938 35.312 -30.062 1.00 0.00 TIP3 H +ATOM 73254 OH2 TIP3 16330 10.688 35.310 -30.313 1.00 0.00 TIP3 O +ATOM 73255 H1 TIP3 16330 10.818 34.946 -29.410 1.00 0.00 TIP3 H +ATOM 73256 H2 TIP3 16330 11.628 35.478 -30.604 1.00 0.00 TIP3 H +ATOM 73257 OH2 TIP3 16331 34.083 38.817 -37.171 1.00 0.00 TIP3 O +ATOM 73258 H1 TIP3 16331 34.378 39.163 -36.301 1.00 0.00 TIP3 H +ATOM 73259 H2 TIP3 16331 34.811 39.089 -37.741 1.00 0.00 TIP3 H +ATOM 73260 OH2 TIP3 16332 21.891 39.521 -40.203 1.00 0.00 TIP3 O +ATOM 73261 H1 TIP3 16332 21.969 40.377 -40.645 1.00 0.00 TIP3 H +ATOM 73262 H2 TIP3 16332 21.481 38.962 -40.894 1.00 0.00 TIP3 H +ATOM 73263 OH2 TIP3 16333 29.763 39.596 -42.112 1.00 0.00 TIP3 O +ATOM 73264 H1 TIP3 16333 30.252 39.262 -41.314 1.00 0.00 TIP3 H +ATOM 73265 H2 TIP3 16333 30.364 40.288 -42.395 1.00 0.00 TIP3 H +ATOM 73266 OH2 TIP3 16334 34.749 -40.624 -34.767 1.00 0.00 TIP3 O +ATOM 73267 H1 TIP3 16334 34.331 -39.764 -34.978 1.00 0.00 TIP3 H +ATOM 73268 H2 TIP3 16334 34.889 -40.520 -33.812 1.00 0.00 TIP3 H +ATOM 73269 OH2 TIP3 16335 20.781 38.498 -36.230 1.00 0.00 TIP3 O +ATOM 73270 H1 TIP3 16335 20.472 39.064 -36.935 1.00 0.00 TIP3 H +ATOM 73271 H2 TIP3 16335 20.185 38.733 -35.471 1.00 0.00 TIP3 H +ATOM 73272 OH2 TIP3 16336 31.329 38.775 -40.001 1.00 0.00 TIP3 O +ATOM 73273 H1 TIP3 16336 31.129 38.140 -39.295 1.00 0.00 TIP3 H +ATOM 73274 H2 TIP3 16336 31.962 39.338 -39.524 1.00 0.00 TIP3 H +ATOM 73275 OH2 TIP3 16337 31.789 37.761 -36.108 1.00 0.00 TIP3 O +ATOM 73276 H1 TIP3 16337 30.972 38.248 -36.297 1.00 0.00 TIP3 H +ATOM 73277 H2 TIP3 16337 32.458 38.179 -36.697 1.00 0.00 TIP3 H +ATOM 73278 OH2 TIP3 16338 24.702 35.800 -38.705 1.00 0.00 TIP3 O +ATOM 73279 H1 TIP3 16338 24.516 34.849 -38.801 1.00 0.00 TIP3 H +ATOM 73280 H2 TIP3 16338 23.827 36.131 -38.409 1.00 0.00 TIP3 H +ATOM 73281 OH2 TIP3 16339 33.120 35.689 -45.665 1.00 0.00 TIP3 O +ATOM 73282 H1 TIP3 16339 32.175 35.849 -45.444 1.00 0.00 TIP3 H +ATOM 73283 H2 TIP3 16339 33.341 36.527 -46.118 1.00 0.00 TIP3 H +ATOM 73284 OH2 TIP3 16340 22.134 36.720 -38.040 1.00 0.00 TIP3 O +ATOM 73285 H1 TIP3 16340 21.216 36.547 -38.338 1.00 0.00 TIP3 H +ATOM 73286 H2 TIP3 16340 21.992 37.517 -37.503 1.00 0.00 TIP3 H +ATOM 73287 OH2 TIP3 16341 26.753 36.357 -34.588 1.00 0.00 TIP3 O +ATOM 73288 H1 TIP3 16341 27.160 35.966 -33.791 1.00 0.00 TIP3 H +ATOM 73289 H2 TIP3 16341 25.782 36.236 -34.445 1.00 0.00 TIP3 H +ATOM 73290 OH2 TIP3 16342 26.449 38.864 -47.226 1.00 0.00 TIP3 O +ATOM 73291 H1 TIP3 16342 26.024 38.874 -46.342 1.00 0.00 TIP3 H +ATOM 73292 H2 TIP3 16342 26.027 38.067 -47.597 1.00 0.00 TIP3 H +ATOM 73293 OH2 TIP3 16343 23.109 39.139 -48.117 1.00 0.00 TIP3 O +ATOM 73294 H1 TIP3 16343 22.672 38.912 -47.283 1.00 0.00 TIP3 H +ATOM 73295 H2 TIP3 16343 22.493 39.753 -48.524 1.00 0.00 TIP3 H +ATOM 73296 OH2 TIP3 16344 16.531 39.117 -41.003 1.00 0.00 TIP3 O +ATOM 73297 H1 TIP3 16344 17.181 38.992 -40.281 1.00 0.00 TIP3 H +ATOM 73298 H2 TIP3 16344 16.956 38.699 -41.783 1.00 0.00 TIP3 H +ATOM 73299 OH2 TIP3 16345 17.526 -40.877 -45.830 1.00 0.00 TIP3 O +ATOM 73300 H1 TIP3 16345 18.177 -40.316 -46.270 1.00 0.00 TIP3 H +ATOM 73301 H2 TIP3 16345 17.009 -40.246 -45.306 1.00 0.00 TIP3 H +ATOM 73302 OH2 TIP3 16346 24.755 38.916 -40.794 1.00 0.00 TIP3 O +ATOM 73303 H1 TIP3 16346 23.857 39.216 -40.560 1.00 0.00 TIP3 H +ATOM 73304 H2 TIP3 16346 25.306 39.138 -40.026 1.00 0.00 TIP3 H +ATOM 73305 OH2 TIP3 16347 29.195 38.571 -37.604 1.00 0.00 TIP3 O +ATOM 73306 H1 TIP3 16347 28.496 38.658 -36.914 1.00 0.00 TIP3 H +ATOM 73307 H2 TIP3 16347 28.655 38.357 -38.381 1.00 0.00 TIP3 H +ATOM 73308 OH2 TIP3 16348 20.982 38.308 -42.522 1.00 0.00 TIP3 O +ATOM 73309 H1 TIP3 16348 20.655 37.389 -42.475 1.00 0.00 TIP3 H +ATOM 73310 H2 TIP3 16348 21.799 38.188 -43.024 1.00 0.00 TIP3 H +ATOM 73311 OH2 TIP3 16349 29.080 39.482 -46.611 1.00 0.00 TIP3 O +ATOM 73312 H1 TIP3 16349 28.109 39.513 -46.806 1.00 0.00 TIP3 H +ATOM 73313 H2 TIP3 16349 29.317 40.388 -46.381 1.00 0.00 TIP3 H +ATOM 73314 OH2 TIP3 16350 18.965 39.143 -34.274 1.00 0.00 TIP3 O +ATOM 73315 H1 TIP3 16350 18.086 39.529 -34.232 1.00 0.00 TIP3 H +ATOM 73316 H2 TIP3 16350 18.877 38.372 -33.693 1.00 0.00 TIP3 H +ATOM 73317 OH2 TIP3 16351 27.720 38.819 -35.300 1.00 0.00 TIP3 O +ATOM 73318 H1 TIP3 16351 28.337 39.057 -34.603 1.00 0.00 TIP3 H +ATOM 73319 H2 TIP3 16351 27.331 37.999 -34.936 1.00 0.00 TIP3 H +ATOM 73320 OH2 TIP3 16352 28.428 38.592 -44.142 1.00 0.00 TIP3 O +ATOM 73321 H1 TIP3 16352 28.753 38.950 -44.990 1.00 0.00 TIP3 H +ATOM 73322 H2 TIP3 16352 29.010 38.993 -43.464 1.00 0.00 TIP3 H +ATOM 73323 OH2 TIP3 16353 26.571 37.383 -42.463 1.00 0.00 TIP3 O +ATOM 73324 H1 TIP3 16353 26.200 37.981 -41.782 1.00 0.00 TIP3 H +ATOM 73325 H2 TIP3 16353 27.233 37.955 -42.915 1.00 0.00 TIP3 H +ATOM 73326 OH2 TIP3 16354 22.201 38.416 -45.716 1.00 0.00 TIP3 O +ATOM 73327 H1 TIP3 16354 22.142 39.328 -45.383 1.00 0.00 TIP3 H +ATOM 73328 H2 TIP3 16354 23.125 38.161 -45.525 1.00 0.00 TIP3 H +ATOM 73329 OH2 TIP3 16355 32.226 38.931 -33.395 1.00 0.00 TIP3 O +ATOM 73330 H1 TIP3 16355 31.450 39.501 -33.441 1.00 0.00 TIP3 H +ATOM 73331 H2 TIP3 16355 32.629 38.987 -34.270 1.00 0.00 TIP3 H +ATOM 73332 OH2 TIP3 16356 19.574 36.327 -38.784 1.00 0.00 TIP3 O +ATOM 73333 H1 TIP3 16356 19.443 36.345 -39.760 1.00 0.00 TIP3 H +ATOM 73334 H2 TIP3 16356 19.199 35.451 -38.555 1.00 0.00 TIP3 H +ATOM 73335 OH2 TIP3 16357 23.290 38.439 -35.244 1.00 0.00 TIP3 O +ATOM 73336 H1 TIP3 16357 23.811 39.022 -35.807 1.00 0.00 TIP3 H +ATOM 73337 H2 TIP3 16357 22.358 38.563 -35.524 1.00 0.00 TIP3 H +ATOM 73338 OH2 TIP3 16358 24.094 36.052 -34.637 1.00 0.00 TIP3 O +ATOM 73339 H1 TIP3 16358 23.882 37.010 -34.773 1.00 0.00 TIP3 H +ATOM 73340 H2 TIP3 16358 23.360 35.667 -35.147 1.00 0.00 TIP3 H +ATOM 73341 OH2 TIP3 16359 27.965 39.317 -32.178 1.00 0.00 TIP3 O +ATOM 73342 H1 TIP3 16359 27.164 39.665 -31.787 1.00 0.00 TIP3 H +ATOM 73343 H2 TIP3 16359 28.379 39.021 -31.343 1.00 0.00 TIP3 H +ATOM 73344 OH2 TIP3 16360 29.797 37.970 -29.948 1.00 0.00 TIP3 O +ATOM 73345 H1 TIP3 16360 29.570 37.017 -29.968 1.00 0.00 TIP3 H +ATOM 73346 H2 TIP3 16360 29.429 38.215 -29.070 1.00 0.00 TIP3 H +ATOM 73347 OH2 TIP3 16361 19.383 39.282 -30.821 1.00 0.00 TIP3 O +ATOM 73348 H1 TIP3 16361 19.593 38.588 -31.474 1.00 0.00 TIP3 H +ATOM 73349 H2 TIP3 16361 19.267 38.778 -29.996 1.00 0.00 TIP3 H +ATOM 73350 OH2 TIP3 16362 24.276 35.450 -31.952 1.00 0.00 TIP3 O +ATOM 73351 H1 TIP3 16362 24.992 34.786 -31.965 1.00 0.00 TIP3 H +ATOM 73352 H2 TIP3 16362 24.198 35.622 -32.912 1.00 0.00 TIP3 H +ATOM 73353 OH2 TIP3 16363 24.667 36.972 -29.798 1.00 0.00 TIP3 O +ATOM 73354 H1 TIP3 16363 24.475 36.565 -30.668 1.00 0.00 TIP3 H +ATOM 73355 H2 TIP3 16363 24.144 37.806 -29.853 1.00 0.00 TIP3 H +ATOM 73356 OH2 TIP3 16364 32.473 39.114 -48.470 1.00 0.00 TIP3 O +ATOM 73357 H1 TIP3 16364 33.070 38.746 -47.778 1.00 0.00 TIP3 H +ATOM 73358 H2 TIP3 16364 31.635 38.660 -48.308 1.00 0.00 TIP3 H +ATOM 73359 OH2 TIP3 16365 35.120 35.964 -29.976 1.00 0.00 TIP3 O +ATOM 73360 H1 TIP3 16365 35.422 35.322 -30.632 1.00 0.00 TIP3 H +ATOM 73361 H2 TIP3 16365 35.113 36.803 -30.473 1.00 0.00 TIP3 H +ATOM 73362 OH2 TIP3 16366 32.690 37.927 -43.426 1.00 0.00 TIP3 O +ATOM 73363 H1 TIP3 16366 32.908 37.495 -42.571 1.00 0.00 TIP3 H +ATOM 73364 H2 TIP3 16366 32.125 37.269 -43.863 1.00 0.00 TIP3 H +ATOM 73365 OH2 TIP3 16367 18.270 38.721 -38.958 1.00 0.00 TIP3 O +ATOM 73366 H1 TIP3 16367 18.653 37.861 -38.680 1.00 0.00 TIP3 H +ATOM 73367 H2 TIP3 16367 18.512 39.289 -38.242 1.00 0.00 TIP3 H +ATOM 73368 OH2 TIP3 16368 34.579 38.187 -31.629 1.00 0.00 TIP3 O +ATOM 73369 H1 TIP3 16368 33.624 38.394 -31.587 1.00 0.00 TIP3 H +ATOM 73370 H2 TIP3 16368 34.559 37.501 -32.313 1.00 0.00 TIP3 H +ATOM 73371 OH2 TIP3 16369 34.457 37.876 -46.847 1.00 0.00 TIP3 O +ATOM 73372 H1 TIP3 16369 34.884 37.235 -47.444 1.00 0.00 TIP3 H +ATOM 73373 H2 TIP3 16369 35.145 38.579 -46.789 1.00 0.00 TIP3 H +ATOM 73374 OH2 TIP3 16370 16.818 38.081 -43.624 1.00 0.00 TIP3 O +ATOM 73375 H1 TIP3 16370 15.875 38.130 -43.867 1.00 0.00 TIP3 H +ATOM 73376 H2 TIP3 16370 17.202 38.425 -44.456 1.00 0.00 TIP3 H +ATOM 73377 OH2 TIP3 16371 16.822 36.692 -35.484 1.00 0.00 TIP3 O +ATOM 73378 H1 TIP3 16371 16.169 36.450 -34.788 1.00 0.00 TIP3 H +ATOM 73379 H2 TIP3 16371 16.297 37.336 -35.978 1.00 0.00 TIP3 H +ATOM 73380 OH2 TIP3 16372 33.540 36.210 -33.716 1.00 0.00 TIP3 O +ATOM 73381 H1 TIP3 16372 32.681 36.434 -34.115 1.00 0.00 TIP3 H +ATOM 73382 H2 TIP3 16372 33.714 35.356 -34.160 1.00 0.00 TIP3 H +ATOM 73383 OH2 TIP3 16373 26.960 37.545 -39.349 1.00 0.00 TIP3 O +ATOM 73384 H1 TIP3 16373 26.243 36.922 -39.132 1.00 0.00 TIP3 H +ATOM 73385 H2 TIP3 16373 27.461 37.050 -40.011 1.00 0.00 TIP3 H +ATOM 73386 OH2 TIP3 16374 32.025 35.704 -39.321 1.00 0.00 TIP3 O +ATOM 73387 H1 TIP3 16374 32.649 36.247 -39.866 1.00 0.00 TIP3 H +ATOM 73388 H2 TIP3 16374 31.146 36.028 -39.605 1.00 0.00 TIP3 H +ATOM 73389 OH2 TIP3 16375 33.708 36.871 -41.098 1.00 0.00 TIP3 O +ATOM 73390 H1 TIP3 16375 34.426 36.354 -41.517 1.00 0.00 TIP3 H +ATOM 73391 H2 TIP3 16375 34.193 37.726 -40.976 1.00 0.00 TIP3 H +ATOM 73392 OH2 TIP3 16376 19.312 36.219 -41.562 1.00 0.00 TIP3 O +ATOM 73393 H1 TIP3 16376 18.531 36.020 -42.107 1.00 0.00 TIP3 H +ATOM 73394 H2 TIP3 16376 19.738 35.330 -41.610 1.00 0.00 TIP3 H +ATOM 73395 OH2 TIP3 16377 18.079 35.969 -45.872 1.00 0.00 TIP3 O +ATOM 73396 H1 TIP3 16377 18.565 36.658 -46.366 1.00 0.00 TIP3 H +ATOM 73397 H2 TIP3 16377 17.480 36.514 -45.338 1.00 0.00 TIP3 H +ATOM 73398 OH2 TIP3 16378 23.751 36.239 -41.787 1.00 0.00 TIP3 O +ATOM 73399 H1 TIP3 16378 24.665 36.568 -41.847 1.00 0.00 TIP3 H +ATOM 73400 H2 TIP3 16378 23.725 35.921 -40.880 1.00 0.00 TIP3 H +ATOM 73401 OH2 TIP3 16379 29.479 36.178 -40.189 1.00 0.00 TIP3 O +ATOM 73402 H1 TIP3 16379 29.419 36.279 -41.144 1.00 0.00 TIP3 H +ATOM 73403 H2 TIP3 16379 29.053 35.302 -40.035 1.00 0.00 TIP3 H +ATOM 73404 OH2 TIP3 16380 30.717 36.190 -44.493 1.00 0.00 TIP3 O +ATOM 73405 H1 TIP3 16380 29.962 36.767 -44.656 1.00 0.00 TIP3 H +ATOM 73406 H2 TIP3 16380 30.297 35.347 -44.192 1.00 0.00 TIP3 H +ATOM 73407 OH2 TIP3 16381 19.876 37.941 -47.311 1.00 0.00 TIP3 O +ATOM 73408 H1 TIP3 16381 20.370 37.320 -47.874 1.00 0.00 TIP3 H +ATOM 73409 H2 TIP3 16381 20.595 38.214 -46.710 1.00 0.00 TIP3 H +ATOM 73410 OH2 TIP3 16382 25.022 38.268 -44.912 1.00 0.00 TIP3 O +ATOM 73411 H1 TIP3 16382 25.199 37.609 -44.214 1.00 0.00 TIP3 H +ATOM 73412 H2 TIP3 16382 24.937 39.068 -44.389 1.00 0.00 TIP3 H +ATOM 73413 OH2 TIP3 16383 19.158 36.786 -32.123 1.00 0.00 TIP3 O +ATOM 73414 H1 TIP3 16383 18.735 36.016 -31.724 1.00 0.00 TIP3 H +ATOM 73415 H2 TIP3 16383 20.065 36.692 -31.750 1.00 0.00 TIP3 H +ATOM 73416 OH2 TIP3 16384 21.176 36.183 -30.424 1.00 0.00 TIP3 O +ATOM 73417 H1 TIP3 16384 22.055 35.832 -30.650 1.00 0.00 TIP3 H +ATOM 73418 H2 TIP3 16384 20.738 35.383 -30.060 1.00 0.00 TIP3 H +ATOM 73419 OH2 TIP3 16385 29.533 35.327 -30.340 1.00 0.00 TIP3 O +ATOM 73420 H1 TIP3 16385 29.625 35.018 -29.410 1.00 0.00 TIP3 H +ATOM 73421 H2 TIP3 16385 30.473 35.398 -30.582 1.00 0.00 TIP3 H +ATOM 73422 OH2 TIP3 16386 39.411 38.611 -36.293 1.00 0.00 TIP3 O +ATOM 73423 H1 TIP3 16386 39.288 39.268 -36.968 1.00 0.00 TIP3 H +ATOM 73424 H2 TIP3 16386 38.896 38.903 -35.522 1.00 0.00 TIP3 H +ATOM 73425 OH2 TIP3 16387 35.320 39.025 -40.994 1.00 0.00 TIP3 O +ATOM 73426 H1 TIP3 16387 36.007 39.026 -40.291 1.00 0.00 TIP3 H +ATOM 73427 H2 TIP3 16387 35.813 38.718 -41.786 1.00 0.00 TIP3 H +ATOM 73428 OH2 TIP3 16388 36.374 -40.905 -45.840 1.00 0.00 TIP3 O +ATOM 73429 H1 TIP3 16388 37.009 -40.309 -46.263 1.00 0.00 TIP3 H +ATOM 73430 H2 TIP3 16388 35.847 -40.257 -45.336 1.00 0.00 TIP3 H +ATOM 73431 OH2 TIP3 16389 -40.779 38.117 -42.361 1.00 0.00 TIP3 O +ATOM 73432 H1 TIP3 16389 -40.898 37.150 -42.324 1.00 0.00 TIP3 H +ATOM 73433 H2 TIP3 16389 -39.886 38.111 -42.758 1.00 0.00 TIP3 H +ATOM 73434 OH2 TIP3 16390 37.799 39.246 -34.170 1.00 0.00 TIP3 O +ATOM 73435 H1 TIP3 16390 36.889 39.477 -34.383 1.00 0.00 TIP3 H +ATOM 73436 H2 TIP3 16390 37.692 38.380 -33.756 1.00 0.00 TIP3 H +ATOM 73437 OH2 TIP3 16391 38.416 36.451 -38.811 1.00 0.00 TIP3 O +ATOM 73438 H1 TIP3 16391 38.287 36.402 -39.780 1.00 0.00 TIP3 H +ATOM 73439 H2 TIP3 16391 38.101 35.566 -38.532 1.00 0.00 TIP3 H +ATOM 73440 OH2 TIP3 16392 38.336 39.414 -30.724 1.00 0.00 TIP3 O +ATOM 73441 H1 TIP3 16392 38.522 38.739 -31.420 1.00 0.00 TIP3 H +ATOM 73442 H2 TIP3 16392 38.305 38.855 -29.919 1.00 0.00 TIP3 H +ATOM 73443 OH2 TIP3 16393 37.013 38.746 -38.894 1.00 0.00 TIP3 O +ATOM 73444 H1 TIP3 16393 37.470 37.895 -38.691 1.00 0.00 TIP3 H +ATOM 73445 H2 TIP3 16393 37.461 39.328 -38.306 1.00 0.00 TIP3 H +ATOM 73446 OH2 TIP3 16394 35.704 38.067 -43.652 1.00 0.00 TIP3 O +ATOM 73447 H1 TIP3 16394 34.761 38.119 -43.892 1.00 0.00 TIP3 H +ATOM 73448 H2 TIP3 16394 36.097 38.461 -44.453 1.00 0.00 TIP3 H +ATOM 73449 OH2 TIP3 16395 35.670 36.711 -35.431 1.00 0.00 TIP3 O +ATOM 73450 H1 TIP3 16395 34.966 36.460 -34.803 1.00 0.00 TIP3 H +ATOM 73451 H2 TIP3 16395 35.205 37.330 -36.011 1.00 0.00 TIP3 H +ATOM 73452 OH2 TIP3 16396 37.943 36.078 -41.437 1.00 0.00 TIP3 O +ATOM 73453 H1 TIP3 16396 37.262 35.924 -42.118 1.00 0.00 TIP3 H +ATOM 73454 H2 TIP3 16396 38.564 35.345 -41.538 1.00 0.00 TIP3 H +ATOM 73455 OH2 TIP3 16397 36.878 35.942 -45.878 1.00 0.00 TIP3 O +ATOM 73456 H1 TIP3 16397 37.391 36.631 -46.340 1.00 0.00 TIP3 H +ATOM 73457 H2 TIP3 16397 36.295 36.503 -45.339 1.00 0.00 TIP3 H +ATOM 73458 OH2 TIP3 16398 38.751 37.857 -47.291 1.00 0.00 TIP3 O +ATOM 73459 H1 TIP3 16398 39.263 37.244 -47.819 1.00 0.00 TIP3 H +ATOM 73460 H2 TIP3 16398 39.455 38.234 -46.733 1.00 0.00 TIP3 H +ATOM 73461 OH2 TIP3 16399 38.141 36.821 -32.007 1.00 0.00 TIP3 O +ATOM 73462 H1 TIP3 16399 37.674 36.032 -31.687 1.00 0.00 TIP3 H +ATOM 73463 H2 TIP3 16399 39.060 36.676 -31.751 1.00 0.00 TIP3 H +ATOM 73464 OH2 TIP3 16400 -28.188 -30.042 -22.823 1.00 0.00 TIP3 O +ATOM 73465 H1 TIP3 16400 -28.226 -29.062 -22.866 1.00 0.00 TIP3 H +ATOM 73466 H2 TIP3 16400 -28.897 -30.315 -23.425 1.00 0.00 TIP3 H +ATOM 73467 OH2 TIP3 16401 -39.275 -33.240 -24.102 1.00 0.00 TIP3 O +ATOM 73468 H1 TIP3 16401 -39.605 -32.353 -23.822 1.00 0.00 TIP3 H +ATOM 73469 H2 TIP3 16401 -40.101 -33.732 -24.127 1.00 0.00 TIP3 H +ATOM 73470 OH2 TIP3 16402 -38.563 -30.873 -22.316 1.00 0.00 TIP3 O +ATOM 73471 H1 TIP3 16402 -38.626 -31.318 -21.440 1.00 0.00 TIP3 H +ATOM 73472 H2 TIP3 16402 -37.646 -30.863 -22.511 1.00 0.00 TIP3 H +ATOM 73473 OH2 TIP3 16403 -34.583 -35.850 -21.411 1.00 0.00 TIP3 O +ATOM 73474 H1 TIP3 16403 -34.709 -34.941 -21.752 1.00 0.00 TIP3 H +ATOM 73475 H2 TIP3 16403 -35.142 -36.336 -22.056 1.00 0.00 TIP3 H +ATOM 73476 OH2 TIP3 16404 -37.025 -33.565 -20.690 1.00 0.00 TIP3 O +ATOM 73477 H1 TIP3 16404 -37.377 -34.177 -20.044 1.00 0.00 TIP3 H +ATOM 73478 H2 TIP3 16404 -37.772 -33.616 -21.343 1.00 0.00 TIP3 H +ATOM 73479 OH2 TIP3 16405 -28.515 -27.491 -23.748 1.00 0.00 TIP3 O +ATOM 73480 H1 TIP3 16405 -28.666 -27.723 -24.667 1.00 0.00 TIP3 H +ATOM 73481 H2 TIP3 16405 -28.782 -26.549 -23.707 1.00 0.00 TIP3 H +ATOM 73482 OH2 TIP3 16406 -38.662 -27.666 -25.507 1.00 0.00 TIP3 O +ATOM 73483 H1 TIP3 16406 -39.061 -27.295 -26.285 1.00 0.00 TIP3 H +ATOM 73484 H2 TIP3 16406 -38.613 -26.885 -24.910 1.00 0.00 TIP3 H +ATOM 73485 OH2 TIP3 16407 -27.012 -24.155 -22.117 1.00 0.00 TIP3 O +ATOM 73486 H1 TIP3 16407 -26.545 -24.897 -22.510 1.00 0.00 TIP3 H +ATOM 73487 H2 TIP3 16407 -26.418 -23.417 -22.354 1.00 0.00 TIP3 H +ATOM 73488 OH2 TIP3 16408 -29.513 -30.821 -25.293 1.00 0.00 TIP3 O +ATOM 73489 H1 TIP3 16408 -30.187 -30.248 -25.684 1.00 0.00 TIP3 H +ATOM 73490 H2 TIP3 16408 -28.780 -30.809 -25.944 1.00 0.00 TIP3 H +ATOM 73491 OH2 TIP3 16409 -29.356 -32.044 -28.378 1.00 0.00 TIP3 O +ATOM 73492 H1 TIP3 16409 -28.742 -32.239 -27.643 1.00 0.00 TIP3 H +ATOM 73493 H2 TIP3 16409 -29.286 -32.919 -28.794 1.00 0.00 TIP3 H +ATOM 73494 OH2 TIP3 16410 -26.052 -30.654 -24.412 1.00 0.00 TIP3 O +ATOM 73495 H1 TIP3 16410 -26.800 -30.405 -23.822 1.00 0.00 TIP3 H +ATOM 73496 H2 TIP3 16410 -25.580 -31.324 -23.890 1.00 0.00 TIP3 H +ATOM 73497 OH2 TIP3 16411 -27.201 -31.353 -26.754 1.00 0.00 TIP3 O +ATOM 73498 H1 TIP3 16411 -26.642 -31.224 -25.953 1.00 0.00 TIP3 H +ATOM 73499 H2 TIP3 16411 -26.675 -30.912 -27.465 1.00 0.00 TIP3 H +ATOM 73500 OH2 TIP3 16412 -29.551 -24.732 -23.255 1.00 0.00 TIP3 O +ATOM 73501 H1 TIP3 16412 -28.986 -24.417 -22.529 1.00 0.00 TIP3 H +ATOM 73502 H2 TIP3 16412 -30.018 -23.941 -23.538 1.00 0.00 TIP3 H +ATOM 73503 OH2 TIP3 16413 -23.427 -39.610 -26.811 1.00 0.00 TIP3 O +ATOM 73504 H1 TIP3 16413 -24.346 -39.530 -26.513 1.00 0.00 TIP3 H +ATOM 73505 H2 TIP3 16413 -23.269 -38.801 -27.317 1.00 0.00 TIP3 H +ATOM 73506 OH2 TIP3 16414 -35.455 -30.894 -24.939 1.00 0.00 TIP3 O +ATOM 73507 H1 TIP3 16414 -35.904 -30.156 -25.392 1.00 0.00 TIP3 H +ATOM 73508 H2 TIP3 16414 -36.077 -31.622 -25.066 1.00 0.00 TIP3 H +ATOM 73509 OH2 TIP3 16415 -22.376 -25.305 -28.481 1.00 0.00 TIP3 O +ATOM 73510 H1 TIP3 16415 -22.184 -24.366 -28.297 1.00 0.00 TIP3 H +ATOM 73511 H2 TIP3 16415 -21.466 -25.664 -28.449 1.00 0.00 TIP3 H +ATOM 73512 OH2 TIP3 16416 -29.998 -21.801 -24.838 1.00 0.00 TIP3 O +ATOM 73513 H1 TIP3 16416 -30.097 -21.848 -25.809 1.00 0.00 TIP3 H +ATOM 73514 H2 TIP3 16416 -29.983 -20.838 -24.678 1.00 0.00 TIP3 H +ATOM 73515 OH2 TIP3 16417 -36.388 -22.909 -23.068 1.00 0.00 TIP3 O +ATOM 73516 H1 TIP3 16417 -36.249 -23.282 -22.170 1.00 0.00 TIP3 H +ATOM 73517 H2 TIP3 16417 -37.274 -23.233 -23.252 1.00 0.00 TIP3 H +ATOM 73518 OH2 TIP3 16418 -26.965 -22.567 -27.903 1.00 0.00 TIP3 O +ATOM 73519 H1 TIP3 16418 -26.469 -23.319 -28.304 1.00 0.00 TIP3 H +ATOM 73520 H2 TIP3 16418 -26.912 -22.788 -26.947 1.00 0.00 TIP3 H +ATOM 73521 OH2 TIP3 16419 -27.280 -22.728 -25.144 1.00 0.00 TIP3 O +ATOM 73522 H1 TIP3 16419 -28.211 -22.540 -24.943 1.00 0.00 TIP3 H +ATOM 73523 H2 TIP3 16419 -27.050 -23.394 -24.484 1.00 0.00 TIP3 H +ATOM 73524 OH2 TIP3 16420 -25.779 -30.345 -28.857 1.00 0.00 TIP3 O +ATOM 73525 H1 TIP3 16420 -25.803 -30.547 -29.816 1.00 0.00 TIP3 H +ATOM 73526 H2 TIP3 16420 -24.930 -29.876 -28.832 1.00 0.00 TIP3 H +ATOM 73527 OH2 TIP3 16421 -29.867 -36.842 -28.340 1.00 0.00 TIP3 O +ATOM 73528 H1 TIP3 16421 -30.453 -36.434 -27.676 1.00 0.00 TIP3 H +ATOM 73529 H2 TIP3 16421 -30.508 -37.431 -28.771 1.00 0.00 TIP3 H +ATOM 73530 OH2 TIP3 16422 -34.410 -33.611 -23.022 1.00 0.00 TIP3 O +ATOM 73531 H1 TIP3 16422 -35.358 -33.836 -23.132 1.00 0.00 TIP3 H +ATOM 73532 H2 TIP3 16422 -34.049 -33.929 -23.880 1.00 0.00 TIP3 H +ATOM 73533 OH2 TIP3 16423 -28.810 -33.131 -24.150 1.00 0.00 TIP3 O +ATOM 73534 H1 TIP3 16423 -29.241 -32.339 -24.539 1.00 0.00 TIP3 H +ATOM 73535 H2 TIP3 16423 -28.160 -33.320 -24.842 1.00 0.00 TIP3 H +ATOM 73536 OH2 TIP3 16424 -33.557 -36.326 -29.532 1.00 0.00 TIP3 O +ATOM 73537 H1 TIP3 16424 -33.759 -36.466 -28.585 1.00 0.00 TIP3 H +ATOM 73538 H2 TIP3 16424 -34.160 -35.615 -29.759 1.00 0.00 TIP3 H +ATOM 73539 OH2 TIP3 16425 -39.761 -35.921 -21.764 1.00 0.00 TIP3 O +ATOM 73540 H1 TIP3 16425 -39.169 -36.398 -21.157 1.00 0.00 TIP3 H +ATOM 73541 H2 TIP3 16425 -39.928 -36.531 -22.489 1.00 0.00 TIP3 H +ATOM 73542 OH2 TIP3 16426 -38.781 -35.494 -26.730 1.00 0.00 TIP3 O +ATOM 73543 H1 TIP3 16426 -38.290 -35.004 -27.418 1.00 0.00 TIP3 H +ATOM 73544 H2 TIP3 16426 -39.470 -34.881 -26.453 1.00 0.00 TIP3 H +ATOM 73545 OH2 TIP3 16427 -31.733 -36.187 -21.908 1.00 0.00 TIP3 O +ATOM 73546 H1 TIP3 16427 -32.689 -36.036 -21.720 1.00 0.00 TIP3 H +ATOM 73547 H2 TIP3 16427 -31.346 -36.185 -21.029 1.00 0.00 TIP3 H +ATOM 73548 OH2 TIP3 16428 -36.894 -34.557 -23.280 1.00 0.00 TIP3 O +ATOM 73549 H1 TIP3 16428 -37.844 -34.323 -23.398 1.00 0.00 TIP3 H +ATOM 73550 H2 TIP3 16428 -36.828 -35.477 -23.560 1.00 0.00 TIP3 H +ATOM 73551 OH2 TIP3 16429 -33.416 -34.401 -25.278 1.00 0.00 TIP3 O +ATOM 73552 H1 TIP3 16429 -32.446 -34.511 -25.387 1.00 0.00 TIP3 H +ATOM 73553 H2 TIP3 16429 -33.623 -33.908 -26.092 1.00 0.00 TIP3 H +ATOM 73554 OH2 TIP3 16430 -34.732 -33.161 -27.954 1.00 0.00 TIP3 O +ATOM 73555 H1 TIP3 16430 -35.224 -33.715 -28.584 1.00 0.00 TIP3 H +ATOM 73556 H2 TIP3 16430 -33.829 -33.200 -28.304 1.00 0.00 TIP3 H +ATOM 73557 OH2 TIP3 16431 -30.548 -33.381 -20.106 1.00 0.00 TIP3 O +ATOM 73558 H1 TIP3 16431 -29.941 -33.926 -20.602 1.00 0.00 TIP3 H +ATOM 73559 H2 TIP3 16431 -30.605 -33.794 -19.244 1.00 0.00 TIP3 H +ATOM 73560 OH2 TIP3 16432 -35.497 -37.132 -23.614 1.00 0.00 TIP3 O +ATOM 73561 H1 TIP3 16432 -35.967 -37.989 -23.627 1.00 0.00 TIP3 H +ATOM 73562 H2 TIP3 16432 -34.785 -37.223 -24.257 1.00 0.00 TIP3 H +ATOM 73563 OH2 TIP3 16433 -31.347 -28.789 -25.819 1.00 0.00 TIP3 O +ATOM 73564 H1 TIP3 16433 -32.208 -29.181 -26.110 1.00 0.00 TIP3 H +ATOM 73565 H2 TIP3 16433 -31.543 -28.605 -24.883 1.00 0.00 TIP3 H +ATOM 73566 OH2 TIP3 16434 -27.478 -35.975 -27.688 1.00 0.00 TIP3 O +ATOM 73567 H1 TIP3 16434 -28.429 -35.850 -27.939 1.00 0.00 TIP3 H +ATOM 73568 H2 TIP3 16434 -27.185 -35.093 -27.382 1.00 0.00 TIP3 H +ATOM 73569 OH2 TIP3 16435 -26.759 -34.037 -26.184 1.00 0.00 TIP3 O +ATOM 73570 H1 TIP3 16435 -25.892 -34.147 -25.733 1.00 0.00 TIP3 H +ATOM 73571 H2 TIP3 16435 -26.651 -33.204 -26.673 1.00 0.00 TIP3 H +ATOM 73572 OH2 TIP3 16436 -29.286 -27.326 -26.965 1.00 0.00 TIP3 O +ATOM 73573 H1 TIP3 16436 -29.519 -26.442 -26.604 1.00 0.00 TIP3 H +ATOM 73574 H2 TIP3 16436 -29.971 -27.863 -26.543 1.00 0.00 TIP3 H +ATOM 73575 OH2 TIP3 16437 -21.881 -33.849 -26.373 1.00 0.00 TIP3 O +ATOM 73576 H1 TIP3 16437 -22.437 -34.141 -27.125 1.00 0.00 TIP3 H +ATOM 73577 H2 TIP3 16437 -21.771 -32.908 -26.634 1.00 0.00 TIP3 H +ATOM 73578 OH2 TIP3 16438 -23.653 -25.069 -26.027 1.00 0.00 TIP3 O +ATOM 73579 H1 TIP3 16438 -23.981 -25.922 -25.745 1.00 0.00 TIP3 H +ATOM 73580 H2 TIP3 16438 -23.230 -25.267 -26.880 1.00 0.00 TIP3 H +ATOM 73581 OH2 TIP3 16439 -33.843 -25.888 -22.704 1.00 0.00 TIP3 O +ATOM 73582 H1 TIP3 16439 -33.326 -25.150 -23.015 1.00 0.00 TIP3 H +ATOM 73583 H2 TIP3 16439 -34.723 -25.690 -23.062 1.00 0.00 TIP3 H +ATOM 73584 OH2 TIP3 16440 -38.110 -31.033 -28.221 1.00 0.00 TIP3 O +ATOM 73585 H1 TIP3 16440 -37.494 -30.421 -27.765 1.00 0.00 TIP3 H +ATOM 73586 H2 TIP3 16440 -38.949 -30.738 -27.844 1.00 0.00 TIP3 H +ATOM 73587 OH2 TIP3 16441 -26.108 -26.962 -28.153 1.00 0.00 TIP3 O +ATOM 73588 H1 TIP3 16441 -25.794 -27.452 -27.365 1.00 0.00 TIP3 H +ATOM 73589 H2 TIP3 16441 -27.049 -27.149 -28.061 1.00 0.00 TIP3 H +ATOM 73590 OH2 TIP3 16442 -21.684 -22.620 -27.889 1.00 0.00 TIP3 O +ATOM 73591 H1 TIP3 16442 -20.993 -21.961 -28.089 1.00 0.00 TIP3 H +ATOM 73592 H2 TIP3 16442 -22.395 -22.003 -27.593 1.00 0.00 TIP3 H +ATOM 73593 OH2 TIP3 16443 -25.343 -28.344 -25.906 1.00 0.00 TIP3 O +ATOM 73594 H1 TIP3 16443 -25.620 -29.140 -25.403 1.00 0.00 TIP3 H +ATOM 73595 H2 TIP3 16443 -24.386 -28.346 -25.761 1.00 0.00 TIP3 H +ATOM 73596 OH2 TIP3 16444 -31.912 -25.901 -29.608 1.00 0.00 TIP3 O +ATOM 73597 H1 TIP3 16444 -31.911 -26.618 -30.258 1.00 0.00 TIP3 H +ATOM 73598 H2 TIP3 16444 -32.488 -26.290 -28.912 1.00 0.00 TIP3 H +ATOM 73599 OH2 TIP3 16445 -33.157 -26.376 -27.210 1.00 0.00 TIP3 O +ATOM 73600 H1 TIP3 16445 -32.952 -26.828 -26.387 1.00 0.00 TIP3 H +ATOM 73601 H2 TIP3 16445 -33.160 -25.433 -26.913 1.00 0.00 TIP3 H +ATOM 73602 OH2 TIP3 16446 -36.666 -29.141 -26.712 1.00 0.00 TIP3 O +ATOM 73603 H1 TIP3 16446 -37.375 -28.774 -26.135 1.00 0.00 TIP3 H +ATOM 73604 H2 TIP3 16446 -36.240 -28.323 -27.018 1.00 0.00 TIP3 H +ATOM 73605 OH2 TIP3 16447 -27.978 -36.938 -25.226 1.00 0.00 TIP3 O +ATOM 73606 H1 TIP3 16447 -27.985 -36.512 -26.121 1.00 0.00 TIP3 H +ATOM 73607 H2 TIP3 16447 -27.503 -36.275 -24.731 1.00 0.00 TIP3 H +ATOM 73608 OH2 TIP3 16448 -30.429 -24.763 -26.494 1.00 0.00 TIP3 O +ATOM 73609 H1 TIP3 16448 -31.224 -24.194 -26.425 1.00 0.00 TIP3 H +ATOM 73610 H2 TIP3 16448 -29.857 -24.187 -27.027 1.00 0.00 TIP3 H +ATOM 73611 OH2 TIP3 16449 -30.790 -35.209 -24.417 1.00 0.00 TIP3 O +ATOM 73612 H1 TIP3 16449 -30.121 -34.504 -24.416 1.00 0.00 TIP3 H +ATOM 73613 H2 TIP3 16449 -31.126 -35.239 -23.503 1.00 0.00 TIP3 H +ATOM 73614 OH2 TIP3 16450 -29.942 -38.044 -23.451 1.00 0.00 TIP3 O +ATOM 73615 H1 TIP3 16450 -30.396 -37.303 -23.029 1.00 0.00 TIP3 H +ATOM 73616 H2 TIP3 16450 -29.381 -37.593 -24.115 1.00 0.00 TIP3 H +ATOM 73617 OH2 TIP3 16451 -33.001 -23.714 -26.424 1.00 0.00 TIP3 O +ATOM 73618 H1 TIP3 16451 -32.926 -22.954 -27.055 1.00 0.00 TIP3 H +ATOM 73619 H2 TIP3 16451 -33.335 -23.258 -25.642 1.00 0.00 TIP3 H +ATOM 73620 OH2 TIP3 16452 -34.369 -36.967 -26.881 1.00 0.00 TIP3 O +ATOM 73621 H1 TIP3 16452 -34.410 -36.070 -26.505 1.00 0.00 TIP3 H +ATOM 73622 H2 TIP3 16452 -33.418 -37.143 -26.695 1.00 0.00 TIP3 H +ATOM 73623 OH2 TIP3 16453 -25.474 -32.538 -20.580 1.00 0.00 TIP3 O +ATOM 73624 H1 TIP3 16453 -26.405 -32.763 -20.683 1.00 0.00 TIP3 H +ATOM 73625 H2 TIP3 16453 -25.208 -33.056 -19.813 1.00 0.00 TIP3 H +ATOM 73626 OH2 TIP3 16454 -36.105 -26.540 -27.870 1.00 0.00 TIP3 O +ATOM 73627 H1 TIP3 16454 -35.495 -25.877 -27.521 1.00 0.00 TIP3 H +ATOM 73628 H2 TIP3 16454 -35.545 -26.988 -28.532 1.00 0.00 TIP3 H +ATOM 73629 OH2 TIP3 16455 -37.839 -33.873 -28.670 1.00 0.00 TIP3 O +ATOM 73630 H1 TIP3 16455 -37.797 -32.922 -28.454 1.00 0.00 TIP3 H +ATOM 73631 H2 TIP3 16455 -38.711 -33.999 -29.046 1.00 0.00 TIP3 H +ATOM 73632 OH2 TIP3 16456 -38.030 -25.291 -23.949 1.00 0.00 TIP3 O +ATOM 73633 H1 TIP3 16456 -38.823 -24.764 -23.759 1.00 0.00 TIP3 H +ATOM 73634 H2 TIP3 16456 -37.552 -24.675 -24.521 1.00 0.00 TIP3 H +ATOM 73635 OH2 TIP3 16457 -29.950 -24.028 -29.495 1.00 0.00 TIP3 O +ATOM 73636 H1 TIP3 16457 -30.665 -24.683 -29.338 1.00 0.00 TIP3 H +ATOM 73637 H2 TIP3 16457 -29.249 -24.635 -29.781 1.00 0.00 TIP3 H +ATOM 73638 OH2 TIP3 16458 -25.418 -24.337 -29.365 1.00 0.00 TIP3 O +ATOM 73639 H1 TIP3 16458 -25.139 -25.099 -28.830 1.00 0.00 TIP3 H +ATOM 73640 H2 TIP3 16458 -24.640 -24.140 -29.902 1.00 0.00 TIP3 H +ATOM 73641 OH2 TIP3 16459 -34.534 -28.363 -29.524 1.00 0.00 TIP3 O +ATOM 73642 H1 TIP3 16459 -34.496 -29.151 -28.966 1.00 0.00 TIP3 H +ATOM 73643 H2 TIP3 16459 -33.806 -28.523 -30.148 1.00 0.00 TIP3 H +ATOM 73644 OH2 TIP3 16460 -29.135 -27.211 -29.755 1.00 0.00 TIP3 O +ATOM 73645 H1 TIP3 16460 -29.342 -27.149 -28.807 1.00 0.00 TIP3 H +ATOM 73646 H2 TIP3 16460 -29.194 -28.179 -29.931 1.00 0.00 TIP3 H +ATOM 73647 OH2 TIP3 16461 -33.280 -30.369 -27.008 1.00 0.00 TIP3 O +ATOM 73648 H1 TIP3 16461 -33.910 -30.872 -26.450 1.00 0.00 TIP3 H +ATOM 73649 H2 TIP3 16461 -33.111 -31.060 -27.695 1.00 0.00 TIP3 H +ATOM 73650 OH2 TIP3 16462 -32.205 -31.825 -28.972 1.00 0.00 TIP3 O +ATOM 73651 H1 TIP3 16462 -32.467 -32.264 -29.802 1.00 0.00 TIP3 H +ATOM 73652 H2 TIP3 16462 -31.402 -32.344 -28.740 1.00 0.00 TIP3 H +ATOM 73653 OH2 TIP3 16463 -22.961 -29.828 -29.484 1.00 0.00 TIP3 O +ATOM 73654 H1 TIP3 16463 -23.116 -30.182 -30.379 1.00 0.00 TIP3 H +ATOM 73655 H2 TIP3 16463 -22.861 -28.859 -29.655 1.00 0.00 TIP3 H +ATOM 73656 OH2 TIP3 16464 -32.472 -21.469 -27.821 1.00 0.00 TIP3 O +ATOM 73657 H1 TIP3 16464 -31.504 -21.405 -27.745 1.00 0.00 TIP3 H +ATOM 73658 H2 TIP3 16464 -32.585 -20.873 -28.574 1.00 0.00 TIP3 H +ATOM 73659 OH2 TIP3 16465 -38.662 -26.772 -28.458 1.00 0.00 TIP3 O +ATOM 73660 H1 TIP3 16465 -37.715 -26.749 -28.179 1.00 0.00 TIP3 H +ATOM 73661 H2 TIP3 16465 -38.666 -27.521 -29.089 1.00 0.00 TIP3 H +ATOM 73662 OH2 TIP3 16466 40.343 -21.321 -23.841 1.00 0.00 TIP3 O +ATOM 73663 H1 TIP3 16466 39.561 -21.890 -23.966 1.00 0.00 TIP3 H +ATOM 73664 H2 TIP3 16466 40.577 -21.653 -22.948 1.00 0.00 TIP3 H +ATOM 73665 OH2 TIP3 16467 -39.429 -24.112 -21.878 1.00 0.00 TIP3 O +ATOM 73666 H1 TIP3 16467 -39.721 -24.776 -21.256 1.00 0.00 TIP3 H +ATOM 73667 H2 TIP3 16467 -38.984 -23.510 -21.236 1.00 0.00 TIP3 H +ATOM 73668 OH2 TIP3 16468 -22.440 -28.849 -25.433 1.00 0.00 TIP3 O +ATOM 73669 H1 TIP3 16468 -21.524 -28.504 -25.366 1.00 0.00 TIP3 H +ATOM 73670 H2 TIP3 16468 -22.422 -29.637 -24.890 1.00 0.00 TIP3 H +ATOM 73671 OH2 TIP3 16469 -21.756 -30.983 -27.209 1.00 0.00 TIP3 O +ATOM 73672 H1 TIP3 16469 -22.319 -30.718 -27.971 1.00 0.00 TIP3 H +ATOM 73673 H2 TIP3 16469 -21.891 -30.220 -26.630 1.00 0.00 TIP3 H +ATOM 73674 OH2 TIP3 16470 -23.334 -33.791 -28.745 1.00 0.00 TIP3 O +ATOM 73675 H1 TIP3 16470 -23.308 -33.110 -29.428 1.00 0.00 TIP3 H +ATOM 73676 H2 TIP3 16470 -23.574 -34.599 -29.254 1.00 0.00 TIP3 H +ATOM 73677 OH2 TIP3 16471 -24.166 -32.379 -23.059 1.00 0.00 TIP3 O +ATOM 73678 H1 TIP3 16471 -24.377 -33.315 -23.153 1.00 0.00 TIP3 H +ATOM 73679 H2 TIP3 16471 -24.573 -32.138 -22.207 1.00 0.00 TIP3 H +ATOM 73680 OH2 TIP3 16472 -24.080 -36.283 -29.574 1.00 0.00 TIP3 O +ATOM 73681 H1 TIP3 16472 -23.507 -36.781 -28.965 1.00 0.00 TIP3 H +ATOM 73682 H2 TIP3 16472 -24.947 -36.727 -29.487 1.00 0.00 TIP3 H +ATOM 73683 OH2 TIP3 16473 -24.571 -34.722 -24.706 1.00 0.00 TIP3 O +ATOM 73684 H1 TIP3 16473 -24.251 -35.622 -24.576 1.00 0.00 TIP3 H +ATOM 73685 H2 TIP3 16473 -23.745 -34.300 -24.984 1.00 0.00 TIP3 H +ATOM 73686 OH2 TIP3 16474 -38.087 -36.843 -20.034 1.00 0.00 TIP3 O +ATOM 73687 H1 TIP3 16474 -37.896 -37.596 -19.478 1.00 0.00 TIP3 H +ATOM 73688 H2 TIP3 16474 -37.970 -36.069 -19.471 1.00 0.00 TIP3 H +ATOM 73689 OH2 TIP3 16475 -22.068 -37.435 -27.892 1.00 0.00 TIP3 O +ATOM 73690 H1 TIP3 16475 -21.699 -38.111 -28.510 1.00 0.00 TIP3 H +ATOM 73691 H2 TIP3 16475 -21.390 -36.747 -27.936 1.00 0.00 TIP3 H +ATOM 73692 OH2 TIP3 16476 -40.069 -37.588 -25.966 1.00 0.00 TIP3 O +ATOM 73693 H1 TIP3 16476 -40.624 -37.332 -25.188 1.00 0.00 TIP3 H +ATOM 73694 H2 TIP3 16476 -39.336 -36.919 -25.893 1.00 0.00 TIP3 H +ATOM 73695 OH2 TIP3 16477 -24.981 -22.533 -22.879 1.00 0.00 TIP3 O +ATOM 73696 H1 TIP3 16477 -24.361 -22.673 -23.628 1.00 0.00 TIP3 H +ATOM 73697 H2 TIP3 16477 -24.512 -21.891 -22.332 1.00 0.00 TIP3 H +ATOM 73698 OH2 TIP3 16478 -35.593 -24.124 -20.705 1.00 0.00 TIP3 O +ATOM 73699 H1 TIP3 16478 -35.959 -24.921 -20.324 1.00 0.00 TIP3 H +ATOM 73700 H2 TIP3 16478 -34.994 -23.832 -20.012 1.00 0.00 TIP3 H +ATOM 73701 OH2 TIP3 16479 -29.452 -37.877 -20.452 1.00 0.00 TIP3 O +ATOM 73702 H1 TIP3 16479 -30.283 -38.345 -20.408 1.00 0.00 TIP3 H +ATOM 73703 H2 TIP3 16479 -29.136 -38.227 -21.294 1.00 0.00 TIP3 H +ATOM 73704 OH2 TIP3 16480 -22.833 -38.478 -22.299 1.00 0.00 TIP3 O +ATOM 73705 H1 TIP3 16480 -22.216 -39.173 -22.563 1.00 0.00 TIP3 H +ATOM 73706 H2 TIP3 16480 -22.252 -37.706 -22.142 1.00 0.00 TIP3 H +ATOM 73707 OH2 TIP3 16481 -37.430 -38.945 -23.014 1.00 0.00 TIP3 O +ATOM 73708 H1 TIP3 16481 -38.256 -39.387 -23.205 1.00 0.00 TIP3 H +ATOM 73709 H2 TIP3 16481 -36.991 -39.751 -22.645 1.00 0.00 TIP3 H +ATOM 73710 OH2 TIP3 16482 -37.842 -38.649 -26.774 1.00 0.00 TIP3 O +ATOM 73711 H1 TIP3 16482 -37.919 -38.532 -27.738 1.00 0.00 TIP3 H +ATOM 73712 H2 TIP3 16482 -38.765 -38.504 -26.491 1.00 0.00 TIP3 H +ATOM 73713 OH2 TIP3 16483 -25.848 -39.166 -25.474 1.00 0.00 TIP3 O +ATOM 73714 H1 TIP3 16483 -26.584 -38.609 -25.772 1.00 0.00 TIP3 H +ATOM 73715 H2 TIP3 16483 -26.193 -40.058 -25.533 1.00 0.00 TIP3 H +ATOM 73716 OH2 TIP3 16484 -38.599 -23.462 -25.964 1.00 0.00 TIP3 O +ATOM 73717 H1 TIP3 16484 -39.175 -23.466 -26.731 1.00 0.00 TIP3 H +ATOM 73718 H2 TIP3 16484 -38.535 -22.494 -25.816 1.00 0.00 TIP3 H +ATOM 73719 OH2 TIP3 16485 -36.639 -37.384 -28.696 1.00 0.00 TIP3 O +ATOM 73720 H1 TIP3 16485 -36.053 -38.059 -29.082 1.00 0.00 TIP3 H +ATOM 73721 H2 TIP3 16485 -36.104 -37.180 -27.902 1.00 0.00 TIP3 H +ATOM 73722 OH2 TIP3 16486 -31.772 -37.333 -25.912 1.00 0.00 TIP3 O +ATOM 73723 H1 TIP3 16486 -31.218 -37.790 -25.273 1.00 0.00 TIP3 H +ATOM 73724 H2 TIP3 16486 -31.548 -36.401 -25.702 1.00 0.00 TIP3 H +ATOM 73725 OH2 TIP3 16487 -29.731 -22.154 -27.588 1.00 0.00 TIP3 O +ATOM 73726 H1 TIP3 16487 -28.790 -22.012 -27.800 1.00 0.00 TIP3 H +ATOM 73727 H2 TIP3 16487 -29.951 -22.746 -28.348 1.00 0.00 TIP3 H +ATOM 73728 OH2 TIP3 16488 -23.023 -22.756 -24.893 1.00 0.00 TIP3 O +ATOM 73729 H1 TIP3 16488 -23.233 -23.504 -25.495 1.00 0.00 TIP3 H +ATOM 73730 H2 TIP3 16488 -23.128 -21.988 -25.507 1.00 0.00 TIP3 H +ATOM 73731 OH2 TIP3 16489 -36.898 -22.677 -29.042 1.00 0.00 TIP3 O +ATOM 73732 H1 TIP3 16489 -37.110 -22.199 -28.224 1.00 0.00 TIP3 H +ATOM 73733 H2 TIP3 16489 -36.009 -23.021 -28.855 1.00 0.00 TIP3 H +ATOM 73734 OH2 TIP3 16490 -20.631 -33.151 -23.809 1.00 0.00 TIP3 O +ATOM 73735 H1 TIP3 16490 -20.991 -32.268 -23.893 1.00 0.00 TIP3 H +ATOM 73736 H2 TIP3 16490 -21.146 -33.681 -24.432 1.00 0.00 TIP3 H +ATOM 73737 OH2 TIP3 16491 -8.070 -35.818 -23.097 1.00 0.00 TIP3 O +ATOM 73738 H1 TIP3 16491 -7.605 -36.074 -22.279 1.00 0.00 TIP3 H +ATOM 73739 H2 TIP3 16491 -7.443 -35.193 -23.474 1.00 0.00 TIP3 H +ATOM 73740 OH2 TIP3 16492 -9.552 -27.434 -23.786 1.00 0.00 TIP3 O +ATOM 73741 H1 TIP3 16492 -9.917 -27.792 -24.605 1.00 0.00 TIP3 H +ATOM 73742 H2 TIP3 16492 -9.942 -26.532 -23.738 1.00 0.00 TIP3 H +ATOM 73743 OH2 TIP3 16493 -19.906 -27.705 -25.509 1.00 0.00 TIP3 O +ATOM 73744 H1 TIP3 16493 -20.056 -27.309 -26.393 1.00 0.00 TIP3 H +ATOM 73745 H2 TIP3 16493 -19.768 -26.907 -24.957 1.00 0.00 TIP3 H +ATOM 73746 OH2 TIP3 16494 -8.116 -24.246 -22.175 1.00 0.00 TIP3 O +ATOM 73747 H1 TIP3 16494 -7.568 -24.936 -22.585 1.00 0.00 TIP3 H +ATOM 73748 H2 TIP3 16494 -7.575 -23.460 -22.380 1.00 0.00 TIP3 H +ATOM 73749 OH2 TIP3 16495 -6.845 -26.320 -23.588 1.00 0.00 TIP3 O +ATOM 73750 H1 TIP3 16495 -7.115 -27.079 -24.132 1.00 0.00 TIP3 H +ATOM 73751 H2 TIP3 16495 -6.618 -26.744 -22.750 1.00 0.00 TIP3 H +ATOM 73752 OH2 TIP3 16496 -10.703 -30.939 -25.427 1.00 0.00 TIP3 O +ATOM 73753 H1 TIP3 16496 -11.345 -30.232 -25.644 1.00 0.00 TIP3 H +ATOM 73754 H2 TIP3 16496 -9.941 -30.701 -25.977 1.00 0.00 TIP3 H +ATOM 73755 OH2 TIP3 16497 -10.771 -31.830 -28.468 1.00 0.00 TIP3 O +ATOM 73756 H1 TIP3 16497 -10.102 -31.755 -27.753 1.00 0.00 TIP3 H +ATOM 73757 H2 TIP3 16497 -10.382 -32.466 -29.069 1.00 0.00 TIP3 H +ATOM 73758 OH2 TIP3 16498 -7.256 -30.587 -24.412 1.00 0.00 TIP3 O +ATOM 73759 H1 TIP3 16498 -7.992 -30.418 -23.807 1.00 0.00 TIP3 H +ATOM 73760 H2 TIP3 16498 -6.694 -31.202 -23.902 1.00 0.00 TIP3 H +ATOM 73761 OH2 TIP3 16499 -15.481 -29.934 -22.522 1.00 0.00 TIP3 O +ATOM 73762 H1 TIP3 16499 -15.948 -30.347 -23.290 1.00 0.00 TIP3 H +ATOM 73763 H2 TIP3 16499 -15.141 -30.745 -22.103 1.00 0.00 TIP3 H +ATOM 73764 OH2 TIP3 16500 -8.346 -31.419 -26.799 1.00 0.00 TIP3 O +ATOM 73765 H1 TIP3 16500 -7.808 -31.214 -25.994 1.00 0.00 TIP3 H +ATOM 73766 H2 TIP3 16500 -7.849 -30.920 -27.497 1.00 0.00 TIP3 H +ATOM 73767 OH2 TIP3 16501 -10.656 -24.700 -23.235 1.00 0.00 TIP3 O +ATOM 73768 H1 TIP3 16501 -10.173 -24.351 -22.468 1.00 0.00 TIP3 H +ATOM 73769 H2 TIP3 16501 -11.188 -23.962 -23.559 1.00 0.00 TIP3 H +ATOM 73770 OH2 TIP3 16502 -4.614 -39.604 -26.941 1.00 0.00 TIP3 O +ATOM 73771 H1 TIP3 16502 -5.488 -39.536 -26.511 1.00 0.00 TIP3 H +ATOM 73772 H2 TIP3 16502 -4.401 -38.700 -27.208 1.00 0.00 TIP3 H +ATOM 73773 OH2 TIP3 16503 -16.693 -30.923 -24.866 1.00 0.00 TIP3 O +ATOM 73774 H1 TIP3 16503 -16.985 -30.162 -25.396 1.00 0.00 TIP3 H +ATOM 73775 H2 TIP3 16503 -17.297 -31.631 -25.121 1.00 0.00 TIP3 H +ATOM 73776 OH2 TIP3 16504 -3.535 -25.302 -28.478 1.00 0.00 TIP3 O +ATOM 73777 H1 TIP3 16504 -3.292 -24.367 -28.366 1.00 0.00 TIP3 H +ATOM 73778 H2 TIP3 16504 -2.629 -25.669 -28.466 1.00 0.00 TIP3 H +ATOM 73779 OH2 TIP3 16505 -11.149 -21.747 -24.843 1.00 0.00 TIP3 O +ATOM 73780 H1 TIP3 16505 -11.285 -21.914 -25.800 1.00 0.00 TIP3 H +ATOM 73781 H2 TIP3 16505 -11.110 -20.799 -24.816 1.00 0.00 TIP3 H +ATOM 73782 OH2 TIP3 16506 -17.416 -22.976 -23.023 1.00 0.00 TIP3 O +ATOM 73783 H1 TIP3 16506 -17.472 -23.235 -22.099 1.00 0.00 TIP3 H +ATOM 73784 H2 TIP3 16506 -18.296 -23.252 -23.345 1.00 0.00 TIP3 H +ATOM 73785 OH2 TIP3 16507 -8.055 -22.537 -27.921 1.00 0.00 TIP3 O +ATOM 73786 H1 TIP3 16507 -7.619 -23.308 -28.350 1.00 0.00 TIP3 H +ATOM 73787 H2 TIP3 16507 -8.074 -22.738 -26.958 1.00 0.00 TIP3 H +ATOM 73788 OH2 TIP3 16508 -8.379 -22.723 -25.201 1.00 0.00 TIP3 O +ATOM 73789 H1 TIP3 16508 -9.313 -22.506 -24.973 1.00 0.00 TIP3 H +ATOM 73790 H2 TIP3 16508 -8.121 -23.236 -24.419 1.00 0.00 TIP3 H +ATOM 73791 OH2 TIP3 16509 -6.916 -30.364 -28.833 1.00 0.00 TIP3 O +ATOM 73792 H1 TIP3 16509 -6.988 -30.503 -29.806 1.00 0.00 TIP3 H +ATOM 73793 H2 TIP3 16509 -6.042 -29.937 -28.851 1.00 0.00 TIP3 H +ATOM 73794 OH2 TIP3 16510 -11.199 -36.482 -28.291 1.00 0.00 TIP3 O +ATOM 73795 H1 TIP3 16510 -11.654 -36.661 -27.441 1.00 0.00 TIP3 H +ATOM 73796 H2 TIP3 16510 -11.536 -37.283 -28.749 1.00 0.00 TIP3 H +ATOM 73797 OH2 TIP3 16511 -15.601 -33.450 -23.164 1.00 0.00 TIP3 O +ATOM 73798 H1 TIP3 16511 -16.460 -33.901 -23.010 1.00 0.00 TIP3 H +ATOM 73799 H2 TIP3 16511 -15.191 -33.995 -23.839 1.00 0.00 TIP3 H +ATOM 73800 OH2 TIP3 16512 -9.990 -33.097 -24.185 1.00 0.00 TIP3 O +ATOM 73801 H1 TIP3 16512 -10.413 -32.273 -24.529 1.00 0.00 TIP3 H +ATOM 73802 H2 TIP3 16512 -9.299 -33.247 -24.842 1.00 0.00 TIP3 H +ATOM 73803 OH2 TIP3 16513 -8.796 -33.535 -21.467 1.00 0.00 TIP3 O +ATOM 73804 H1 TIP3 16513 -9.385 -33.098 -22.085 1.00 0.00 TIP3 H +ATOM 73805 H2 TIP3 16513 -8.905 -34.466 -21.720 1.00 0.00 TIP3 H +ATOM 73806 OH2 TIP3 16514 -14.056 -35.873 -29.021 1.00 0.00 TIP3 O +ATOM 73807 H1 TIP3 16514 -14.607 -36.348 -28.352 1.00 0.00 TIP3 H +ATOM 73808 H2 TIP3 16514 -14.686 -35.312 -29.501 1.00 0.00 TIP3 H +ATOM 73809 OH2 TIP3 16515 -21.208 -36.295 -22.222 1.00 0.00 TIP3 O +ATOM 73810 H1 TIP3 16515 -20.513 -36.286 -21.528 1.00 0.00 TIP3 H +ATOM 73811 H2 TIP3 16515 -20.770 -36.699 -22.992 1.00 0.00 TIP3 H +ATOM 73812 OH2 TIP3 16516 -19.916 -35.601 -26.794 1.00 0.00 TIP3 O +ATOM 73813 H1 TIP3 16516 -19.370 -35.052 -27.385 1.00 0.00 TIP3 H +ATOM 73814 H2 TIP3 16516 -20.601 -34.969 -26.506 1.00 0.00 TIP3 H +ATOM 73815 OH2 TIP3 16517 -12.874 -36.252 -21.950 1.00 0.00 TIP3 O +ATOM 73816 H1 TIP3 16517 -13.783 -35.980 -21.730 1.00 0.00 TIP3 H +ATOM 73817 H2 TIP3 16517 -12.431 -36.056 -21.121 1.00 0.00 TIP3 H +ATOM 73818 OH2 TIP3 16518 -18.117 -34.483 -23.262 1.00 0.00 TIP3 O +ATOM 73819 H1 TIP3 16518 -19.061 -34.381 -23.455 1.00 0.00 TIP3 H +ATOM 73820 H2 TIP3 16518 -17.877 -35.393 -23.513 1.00 0.00 TIP3 H +ATOM 73821 OH2 TIP3 16519 -14.504 -34.530 -25.597 1.00 0.00 TIP3 O +ATOM 73822 H1 TIP3 16519 -13.602 -34.323 -25.308 1.00 0.00 TIP3 H +ATOM 73823 H2 TIP3 16519 -14.805 -33.746 -26.093 1.00 0.00 TIP3 H +ATOM 73824 OH2 TIP3 16520 -15.738 -33.373 -27.890 1.00 0.00 TIP3 O +ATOM 73825 H1 TIP3 16520 -16.351 -33.632 -28.589 1.00 0.00 TIP3 H +ATOM 73826 H2 TIP3 16520 -14.978 -33.022 -28.371 1.00 0.00 TIP3 H +ATOM 73827 OH2 TIP3 16521 -16.740 -37.130 -23.652 1.00 0.00 TIP3 O +ATOM 73828 H1 TIP3 16521 -17.062 -38.040 -23.572 1.00 0.00 TIP3 H +ATOM 73829 H2 TIP3 16521 -15.930 -37.225 -24.159 1.00 0.00 TIP3 H +ATOM 73830 OH2 TIP3 16522 -12.453 -28.803 -25.892 1.00 0.00 TIP3 O +ATOM 73831 H1 TIP3 16522 -13.244 -29.218 -26.314 1.00 0.00 TIP3 H +ATOM 73832 H2 TIP3 16522 -12.738 -28.693 -24.964 1.00 0.00 TIP3 H +ATOM 73833 OH2 TIP3 16523 -8.493 -36.122 -27.674 1.00 0.00 TIP3 O +ATOM 73834 H1 TIP3 16523 -9.450 -36.067 -27.892 1.00 0.00 TIP3 H +ATOM 73835 H2 TIP3 16523 -8.154 -35.246 -27.370 1.00 0.00 TIP3 H +ATOM 73836 OH2 TIP3 16524 -7.909 -34.019 -26.297 1.00 0.00 TIP3 O +ATOM 73837 H1 TIP3 16524 -7.086 -34.198 -25.766 1.00 0.00 TIP3 H +ATOM 73838 H2 TIP3 16524 -7.706 -33.127 -26.625 1.00 0.00 TIP3 H +ATOM 73839 OH2 TIP3 16525 -10.352 -27.289 -26.870 1.00 0.00 TIP3 O +ATOM 73840 H1 TIP3 16525 -10.788 -26.454 -26.602 1.00 0.00 TIP3 H +ATOM 73841 H2 TIP3 16525 -11.074 -27.933 -26.710 1.00 0.00 TIP3 H +ATOM 73842 OH2 TIP3 16526 -3.023 -33.850 -26.379 1.00 0.00 TIP3 O +ATOM 73843 H1 TIP3 16526 -3.577 -34.130 -27.135 1.00 0.00 TIP3 H +ATOM 73844 H2 TIP3 16526 -2.915 -32.902 -26.618 1.00 0.00 TIP3 H +ATOM 73845 OH2 TIP3 16527 -4.931 -25.084 -26.116 1.00 0.00 TIP3 O +ATOM 73846 H1 TIP3 16527 -4.903 -25.897 -25.585 1.00 0.00 TIP3 H +ATOM 73847 H2 TIP3 16527 -4.287 -25.283 -26.826 1.00 0.00 TIP3 H +ATOM 73848 OH2 TIP3 16528 -19.197 -31.083 -28.189 1.00 0.00 TIP3 O +ATOM 73849 H1 TIP3 16528 -18.633 -30.403 -27.780 1.00 0.00 TIP3 H +ATOM 73850 H2 TIP3 16528 -20.097 -30.779 -27.961 1.00 0.00 TIP3 H +ATOM 73851 OH2 TIP3 16529 -13.517 -28.187 -23.257 1.00 0.00 TIP3 O +ATOM 73852 H1 TIP3 16529 -13.879 -27.307 -23.262 1.00 0.00 TIP3 H +ATOM 73853 H2 TIP3 16529 -14.263 -28.721 -22.888 1.00 0.00 TIP3 H +ATOM 73854 OH2 TIP3 16530 -14.831 -23.194 -23.718 1.00 0.00 TIP3 O +ATOM 73855 H1 TIP3 16530 -15.813 -23.107 -23.671 1.00 0.00 TIP3 H +ATOM 73856 H2 TIP3 16530 -14.539 -22.314 -23.444 1.00 0.00 TIP3 H +ATOM 73857 OH2 TIP3 16531 -7.252 -27.134 -28.273 1.00 0.00 TIP3 O +ATOM 73858 H1 TIP3 16531 -6.956 -27.735 -27.554 1.00 0.00 TIP3 H +ATOM 73859 H2 TIP3 16531 -8.199 -27.388 -28.283 1.00 0.00 TIP3 H +ATOM 73860 OH2 TIP3 16532 -2.830 -22.647 -27.934 1.00 0.00 TIP3 O +ATOM 73861 H1 TIP3 16532 -2.088 -22.020 -28.060 1.00 0.00 TIP3 H +ATOM 73862 H2 TIP3 16532 -3.470 -22.054 -27.503 1.00 0.00 TIP3 H +ATOM 73863 OH2 TIP3 16533 -6.491 -28.300 -25.901 1.00 0.00 TIP3 O +ATOM 73864 H1 TIP3 16533 -6.753 -29.112 -25.417 1.00 0.00 TIP3 H +ATOM 73865 H2 TIP3 16533 -5.519 -28.369 -25.799 1.00 0.00 TIP3 H +ATOM 73866 OH2 TIP3 16534 -13.067 -25.919 -29.606 1.00 0.00 TIP3 O +ATOM 73867 H1 TIP3 16534 -13.019 -26.687 -30.205 1.00 0.00 TIP3 H +ATOM 73868 H2 TIP3 16534 -13.606 -26.307 -28.881 1.00 0.00 TIP3 H +ATOM 73869 OH2 TIP3 16535 -14.378 -26.362 -27.184 1.00 0.00 TIP3 O +ATOM 73870 H1 TIP3 16535 -14.052 -26.885 -26.441 1.00 0.00 TIP3 H +ATOM 73871 H2 TIP3 16535 -14.264 -25.438 -26.852 1.00 0.00 TIP3 H +ATOM 73872 OH2 TIP3 16536 -17.826 -29.127 -26.679 1.00 0.00 TIP3 O +ATOM 73873 H1 TIP3 16536 -18.544 -28.718 -26.160 1.00 0.00 TIP3 H +ATOM 73874 H2 TIP3 16536 -17.329 -28.354 -26.996 1.00 0.00 TIP3 H +ATOM 73875 OH2 TIP3 16537 -9.258 -36.902 -25.259 1.00 0.00 TIP3 O +ATOM 73876 H1 TIP3 16537 -8.984 -36.481 -26.094 1.00 0.00 TIP3 H +ATOM 73877 H2 TIP3 16537 -8.722 -36.456 -24.560 1.00 0.00 TIP3 H +ATOM 73878 OH2 TIP3 16538 -11.513 -24.718 -26.479 1.00 0.00 TIP3 O +ATOM 73879 H1 TIP3 16538 -12.382 -24.256 -26.428 1.00 0.00 TIP3 H +ATOM 73880 H2 TIP3 16538 -11.047 -24.122 -27.083 1.00 0.00 TIP3 H +ATOM 73881 OH2 TIP3 16539 -11.949 -35.114 -24.521 1.00 0.00 TIP3 O +ATOM 73882 H1 TIP3 16539 -11.202 -34.543 -24.278 1.00 0.00 TIP3 H +ATOM 73883 H2 TIP3 16539 -12.288 -35.344 -23.626 1.00 0.00 TIP3 H +ATOM 73884 OH2 TIP3 16540 -11.276 -38.006 -23.582 1.00 0.00 TIP3 O +ATOM 73885 H1 TIP3 16540 -11.464 -37.339 -22.907 1.00 0.00 TIP3 H +ATOM 73886 H2 TIP3 16540 -10.494 -37.626 -24.040 1.00 0.00 TIP3 H +ATOM 73887 OH2 TIP3 16541 -14.111 -23.736 -26.464 1.00 0.00 TIP3 O +ATOM 73888 H1 TIP3 16541 -14.075 -22.940 -27.048 1.00 0.00 TIP3 H +ATOM 73889 H2 TIP3 16541 -14.434 -23.351 -25.624 1.00 0.00 TIP3 H +ATOM 73890 OH2 TIP3 16542 -15.515 -36.919 -26.993 1.00 0.00 TIP3 O +ATOM 73891 H1 TIP3 16542 -15.606 -36.096 -26.462 1.00 0.00 TIP3 H +ATOM 73892 H2 TIP3 16542 -14.657 -37.207 -26.609 1.00 0.00 TIP3 H +ATOM 73893 OH2 TIP3 16543 -17.271 -26.544 -27.892 1.00 0.00 TIP3 O +ATOM 73894 H1 TIP3 16543 -16.594 -25.950 -27.530 1.00 0.00 TIP3 H +ATOM 73895 H2 TIP3 16543 -16.724 -27.039 -28.536 1.00 0.00 TIP3 H +ATOM 73896 OH2 TIP3 16544 -18.918 -33.855 -28.786 1.00 0.00 TIP3 O +ATOM 73897 H1 TIP3 16544 -18.882 -32.939 -28.436 1.00 0.00 TIP3 H +ATOM 73898 H2 TIP3 16544 -19.852 -33.977 -29.004 1.00 0.00 TIP3 H +ATOM 73899 OH2 TIP3 16545 -18.593 -38.867 -20.197 1.00 0.00 TIP3 O +ATOM 73900 H1 TIP3 16545 -18.459 -38.967 -21.162 1.00 0.00 TIP3 H +ATOM 73901 H2 TIP3 16545 -18.627 -39.777 -19.885 1.00 0.00 TIP3 H +ATOM 73902 OH2 TIP3 16546 -19.214 -25.177 -23.836 1.00 0.00 TIP3 O +ATOM 73903 H1 TIP3 16546 -20.038 -24.688 -23.950 1.00 0.00 TIP3 H +ATOM 73904 H2 TIP3 16546 -18.707 -24.745 -24.548 1.00 0.00 TIP3 H +ATOM 73905 OH2 TIP3 16547 -11.075 -24.074 -29.479 1.00 0.00 TIP3 O +ATOM 73906 H1 TIP3 16547 -11.824 -24.703 -29.353 1.00 0.00 TIP3 H +ATOM 73907 H2 TIP3 16547 -10.406 -24.677 -29.829 1.00 0.00 TIP3 H +ATOM 73908 OH2 TIP3 16548 -6.511 -24.320 -29.234 1.00 0.00 TIP3 O +ATOM 73909 H1 TIP3 16548 -6.177 -25.172 -28.923 1.00 0.00 TIP3 H +ATOM 73910 H2 TIP3 16548 -5.870 -24.129 -29.950 1.00 0.00 TIP3 H +ATOM 73911 OH2 TIP3 16549 -15.692 -28.377 -29.540 1.00 0.00 TIP3 O +ATOM 73912 H1 TIP3 16549 -15.567 -29.106 -28.911 1.00 0.00 TIP3 H +ATOM 73913 H2 TIP3 16549 -14.906 -28.479 -30.104 1.00 0.00 TIP3 H +ATOM 73914 OH2 TIP3 16550 -10.166 -27.306 -29.720 1.00 0.00 TIP3 O +ATOM 73915 H1 TIP3 16550 -10.599 -27.205 -28.859 1.00 0.00 TIP3 H +ATOM 73916 H2 TIP3 16550 -10.427 -28.229 -29.939 1.00 0.00 TIP3 H +ATOM 73917 OH2 TIP3 16551 -14.473 -30.336 -27.065 1.00 0.00 TIP3 O +ATOM 73918 H1 TIP3 16551 -15.017 -30.869 -26.457 1.00 0.00 TIP3 H +ATOM 73919 H2 TIP3 16551 -14.195 -31.014 -27.706 1.00 0.00 TIP3 H +ATOM 73920 OH2 TIP3 16552 -13.416 -32.283 -28.910 1.00 0.00 TIP3 O +ATOM 73921 H1 TIP3 16552 -13.645 -32.060 -29.823 1.00 0.00 TIP3 H +ATOM 73922 H2 TIP3 16552 -12.486 -31.992 -28.809 1.00 0.00 TIP3 H +ATOM 73923 OH2 TIP3 16553 -4.072 -29.827 -29.473 1.00 0.00 TIP3 O +ATOM 73924 H1 TIP3 16553 -4.257 -30.199 -30.357 1.00 0.00 TIP3 H +ATOM 73925 H2 TIP3 16553 -4.011 -28.866 -29.682 1.00 0.00 TIP3 H +ATOM 73926 OH2 TIP3 16554 -13.580 -21.395 -27.748 1.00 0.00 TIP3 O +ATOM 73927 H1 TIP3 16554 -12.609 -21.362 -27.717 1.00 0.00 TIP3 H +ATOM 73928 H2 TIP3 16554 -13.725 -20.898 -28.568 1.00 0.00 TIP3 H +ATOM 73929 OH2 TIP3 16555 -20.054 -26.879 -28.321 1.00 0.00 TIP3 O +ATOM 73930 H1 TIP3 16555 -19.087 -26.783 -28.166 1.00 0.00 TIP3 H +ATOM 73931 H2 TIP3 16555 -20.028 -27.500 -29.089 1.00 0.00 TIP3 H +ATOM 73932 OH2 TIP3 16556 -21.246 -21.485 -23.322 1.00 0.00 TIP3 O +ATOM 73933 H1 TIP3 16556 -21.909 -21.961 -23.859 1.00 0.00 TIP3 H +ATOM 73934 H2 TIP3 16556 -20.942 -22.153 -22.687 1.00 0.00 TIP3 H +ATOM 73935 OH2 TIP3 16557 -20.406 -23.324 -21.482 1.00 0.00 TIP3 O +ATOM 73936 H1 TIP3 16557 -20.729 -24.217 -21.312 1.00 0.00 TIP3 H +ATOM 73937 H2 TIP3 16557 -20.177 -23.020 -20.593 1.00 0.00 TIP3 H +ATOM 73938 OH2 TIP3 16558 -3.596 -28.830 -25.469 1.00 0.00 TIP3 O +ATOM 73939 H1 TIP3 16558 -2.685 -28.485 -25.353 1.00 0.00 TIP3 H +ATOM 73940 H2 TIP3 16558 -3.560 -29.596 -24.851 1.00 0.00 TIP3 H +ATOM 73941 OH2 TIP3 16559 -3.216 -30.763 -23.601 1.00 0.00 TIP3 O +ATOM 73942 H1 TIP3 16559 -3.914 -31.387 -23.307 1.00 0.00 TIP3 H +ATOM 73943 H2 TIP3 16559 -2.590 -30.776 -22.860 1.00 0.00 TIP3 H +ATOM 73944 OH2 TIP3 16560 -3.100 -31.026 -27.155 1.00 0.00 TIP3 O +ATOM 73945 H1 TIP3 16560 -3.509 -30.645 -27.957 1.00 0.00 TIP3 H +ATOM 73946 H2 TIP3 16560 -3.028 -30.248 -26.582 1.00 0.00 TIP3 H +ATOM 73947 OH2 TIP3 16561 -4.582 -33.759 -28.747 1.00 0.00 TIP3 O +ATOM 73948 H1 TIP3 16561 -4.441 -33.110 -29.441 1.00 0.00 TIP3 H +ATOM 73949 H2 TIP3 16561 -4.721 -34.579 -29.251 1.00 0.00 TIP3 H +ATOM 73950 OH2 TIP3 16562 -5.369 -32.372 -23.051 1.00 0.00 TIP3 O +ATOM 73951 H1 TIP3 16562 -5.501 -33.332 -23.117 1.00 0.00 TIP3 H +ATOM 73952 H2 TIP3 16562 -5.741 -32.200 -22.179 1.00 0.00 TIP3 H +ATOM 73953 OH2 TIP3 16563 -5.258 -36.338 -29.640 1.00 0.00 TIP3 O +ATOM 73954 H1 TIP3 16563 -4.685 -36.702 -28.935 1.00 0.00 TIP3 H +ATOM 73955 H2 TIP3 16563 -6.132 -36.700 -29.428 1.00 0.00 TIP3 H +ATOM 73956 OH2 TIP3 16564 -5.762 -34.717 -24.720 1.00 0.00 TIP3 O +ATOM 73957 H1 TIP3 16564 -5.449 -35.625 -24.493 1.00 0.00 TIP3 H +ATOM 73958 H2 TIP3 16564 -4.900 -34.322 -24.935 1.00 0.00 TIP3 H +ATOM 73959 OH2 TIP3 16565 -5.006 -37.490 -24.631 1.00 0.00 TIP3 O +ATOM 73960 H1 TIP3 16565 -4.799 -37.905 -23.770 1.00 0.00 TIP3 H +ATOM 73961 H2 TIP3 16565 -5.621 -38.138 -25.034 1.00 0.00 TIP3 H +ATOM 73962 OH2 TIP3 16566 -19.640 -36.513 -20.032 1.00 0.00 TIP3 O +ATOM 73963 H1 TIP3 16566 -19.253 -37.403 -19.836 1.00 0.00 TIP3 H +ATOM 73964 H2 TIP3 16566 -19.000 -35.932 -19.619 1.00 0.00 TIP3 H +ATOM 73965 OH2 TIP3 16567 -3.179 -37.398 -27.969 1.00 0.00 TIP3 O +ATOM 73966 H1 TIP3 16567 -2.773 -38.108 -28.508 1.00 0.00 TIP3 H +ATOM 73967 H2 TIP3 16567 -2.468 -36.733 -27.901 1.00 0.00 TIP3 H +ATOM 73968 OH2 TIP3 16568 -20.948 -37.284 -24.789 1.00 0.00 TIP3 O +ATOM 73969 H1 TIP3 16568 -21.845 -37.219 -25.120 1.00 0.00 TIP3 H +ATOM 73970 H2 TIP3 16568 -20.417 -36.960 -25.549 1.00 0.00 TIP3 H +ATOM 73971 OH2 TIP3 16569 -6.135 -22.521 -22.929 1.00 0.00 TIP3 O +ATOM 73972 H1 TIP3 16569 -5.434 -22.752 -23.583 1.00 0.00 TIP3 H +ATOM 73973 H2 TIP3 16569 -5.569 -22.071 -22.270 1.00 0.00 TIP3 H +ATOM 73974 OH2 TIP3 16570 -3.997 -38.517 -22.160 1.00 0.00 TIP3 O +ATOM 73975 H1 TIP3 16570 -3.348 -39.099 -22.567 1.00 0.00 TIP3 H +ATOM 73976 H2 TIP3 16570 -3.495 -37.665 -22.160 1.00 0.00 TIP3 H +ATOM 73977 OH2 TIP3 16571 -18.376 -39.257 -22.817 1.00 0.00 TIP3 O +ATOM 73978 H1 TIP3 16571 -19.241 -39.384 -23.239 1.00 0.00 TIP3 H +ATOM 73979 H2 TIP3 16571 -17.959 -40.119 -22.914 1.00 0.00 TIP3 H +ATOM 73980 OH2 TIP3 16572 -19.315 -38.530 -26.696 1.00 0.00 TIP3 O +ATOM 73981 H1 TIP3 16572 -19.282 -38.584 -27.661 1.00 0.00 TIP3 H +ATOM 73982 H2 TIP3 16572 -20.249 -38.659 -26.501 1.00 0.00 TIP3 H +ATOM 73983 OH2 TIP3 16573 -14.003 -39.069 -23.027 1.00 0.00 TIP3 O +ATOM 73984 H1 TIP3 16573 -13.071 -38.780 -23.085 1.00 0.00 TIP3 H +ATOM 73985 H2 TIP3 16573 -14.050 -39.340 -22.125 1.00 0.00 TIP3 H +ATOM 73986 OH2 TIP3 16574 -6.936 -39.197 -25.593 1.00 0.00 TIP3 O +ATOM 73987 H1 TIP3 16574 -7.720 -38.642 -25.719 1.00 0.00 TIP3 H +ATOM 73988 H2 TIP3 16574 -7.299 -40.075 -25.436 1.00 0.00 TIP3 H +ATOM 73989 OH2 TIP3 16575 -19.768 -23.495 -25.890 1.00 0.00 TIP3 O +ATOM 73990 H1 TIP3 16575 -20.424 -23.515 -26.608 1.00 0.00 TIP3 H +ATOM 73991 H2 TIP3 16575 -19.726 -22.532 -25.773 1.00 0.00 TIP3 H +ATOM 73992 OH2 TIP3 16576 -17.855 -37.480 -28.590 1.00 0.00 TIP3 O +ATOM 73993 H1 TIP3 16576 -17.366 -38.244 -28.922 1.00 0.00 TIP3 H +ATOM 73994 H2 TIP3 16576 -17.362 -37.261 -27.770 1.00 0.00 TIP3 H +ATOM 73995 OH2 TIP3 16577 -12.828 -37.204 -26.038 1.00 0.00 TIP3 O +ATOM 73996 H1 TIP3 16577 -12.504 -37.829 -25.363 1.00 0.00 TIP3 H +ATOM 73997 H2 TIP3 16577 -12.711 -36.361 -25.547 1.00 0.00 TIP3 H +ATOM 73998 OH2 TIP3 16578 -10.835 -22.228 -27.597 1.00 0.00 TIP3 O +ATOM 73999 H1 TIP3 16578 -9.955 -21.963 -27.896 1.00 0.00 TIP3 H +ATOM 74000 H2 TIP3 16578 -11.113 -22.711 -28.404 1.00 0.00 TIP3 H +ATOM 74001 OH2 TIP3 16579 -4.225 -22.780 -24.847 1.00 0.00 TIP3 O +ATOM 74002 H1 TIP3 16579 -4.335 -23.532 -25.454 1.00 0.00 TIP3 H +ATOM 74003 H2 TIP3 16579 -4.224 -22.006 -25.444 1.00 0.00 TIP3 H +ATOM 74004 OH2 TIP3 16580 -17.965 -22.511 -28.994 1.00 0.00 TIP3 O +ATOM 74005 H1 TIP3 16580 -18.224 -22.242 -28.101 1.00 0.00 TIP3 H +ATOM 74006 H2 TIP3 16580 -17.183 -23.071 -28.840 1.00 0.00 TIP3 H +ATOM 74007 OH2 TIP3 16581 9.592 -30.001 -22.912 1.00 0.00 TIP3 O +ATOM 74008 H1 TIP3 16581 9.435 -29.034 -22.889 1.00 0.00 TIP3 H +ATOM 74009 H2 TIP3 16581 8.794 -30.348 -23.336 1.00 0.00 TIP3 H +ATOM 74010 OH2 TIP3 16582 -1.709 -33.131 -23.783 1.00 0.00 TIP3 O +ATOM 74011 H1 TIP3 16582 -2.116 -32.269 -23.902 1.00 0.00 TIP3 H +ATOM 74012 H2 TIP3 16582 -2.207 -33.705 -24.367 1.00 0.00 TIP3 H +ATOM 74013 OH2 TIP3 16583 3.204 -35.871 -21.395 1.00 0.00 TIP3 O +ATOM 74014 H1 TIP3 16583 3.064 -34.962 -21.714 1.00 0.00 TIP3 H +ATOM 74015 H2 TIP3 16583 2.584 -36.371 -21.977 1.00 0.00 TIP3 H +ATOM 74016 OH2 TIP3 16584 10.934 -35.960 -23.124 1.00 0.00 TIP3 O +ATOM 74017 H1 TIP3 16584 11.315 -35.967 -22.233 1.00 0.00 TIP3 H +ATOM 74018 H2 TIP3 16584 11.251 -35.110 -23.467 1.00 0.00 TIP3 H +ATOM 74019 OH2 TIP3 16585 9.262 -27.392 -23.705 1.00 0.00 TIP3 O +ATOM 74020 H1 TIP3 16585 9.000 -27.706 -24.582 1.00 0.00 TIP3 H +ATOM 74021 H2 TIP3 16585 8.894 -26.481 -23.687 1.00 0.00 TIP3 H +ATOM 74022 OH2 TIP3 16586 -1.114 -27.673 -25.474 1.00 0.00 TIP3 O +ATOM 74023 H1 TIP3 16586 -1.227 -27.308 -26.369 1.00 0.00 TIP3 H +ATOM 74024 H2 TIP3 16586 -0.946 -26.868 -24.943 1.00 0.00 TIP3 H +ATOM 74025 OH2 TIP3 16587 10.796 -24.194 -22.072 1.00 0.00 TIP3 O +ATOM 74026 H1 TIP3 16587 11.136 -24.867 -22.661 1.00 0.00 TIP3 H +ATOM 74027 H2 TIP3 16587 11.242 -23.385 -22.418 1.00 0.00 TIP3 H +ATOM 74028 OH2 TIP3 16588 8.115 -30.897 -25.448 1.00 0.00 TIP3 O +ATOM 74029 H1 TIP3 16588 7.476 -30.196 -25.675 1.00 0.00 TIP3 H +ATOM 74030 H2 TIP3 16588 8.911 -30.641 -25.930 1.00 0.00 TIP3 H +ATOM 74031 OH2 TIP3 16589 8.027 -32.937 -27.906 1.00 0.00 TIP3 O +ATOM 74032 H1 TIP3 16589 8.786 -32.726 -27.341 1.00 0.00 TIP3 H +ATOM 74033 H2 TIP3 16589 8.425 -33.387 -28.660 1.00 0.00 TIP3 H +ATOM 74034 OH2 TIP3 16590 11.602 -30.726 -24.434 1.00 0.00 TIP3 O +ATOM 74035 H1 TIP3 16590 10.907 -30.429 -23.795 1.00 0.00 TIP3 H +ATOM 74036 H2 TIP3 16590 12.135 -31.313 -23.866 1.00 0.00 TIP3 H +ATOM 74037 OH2 TIP3 16591 10.589 -31.379 -26.808 1.00 0.00 TIP3 O +ATOM 74038 H1 TIP3 16591 11.007 -31.240 -25.914 1.00 0.00 TIP3 H +ATOM 74039 H2 TIP3 16591 11.209 -30.863 -27.376 1.00 0.00 TIP3 H +ATOM 74040 OH2 TIP3 16592 8.253 -24.751 -23.259 1.00 0.00 TIP3 O +ATOM 74041 H1 TIP3 16592 8.688 -24.408 -22.464 1.00 0.00 TIP3 H +ATOM 74042 H2 TIP3 16592 7.709 -24.000 -23.550 1.00 0.00 TIP3 H +ATOM 74043 OH2 TIP3 16593 14.286 -39.610 -26.766 1.00 0.00 TIP3 O +ATOM 74044 H1 TIP3 16593 13.343 -39.561 -26.555 1.00 0.00 TIP3 H +ATOM 74045 H2 TIP3 16593 14.450 -38.833 -27.322 1.00 0.00 TIP3 H +ATOM 74046 OH2 TIP3 16594 2.148 -30.907 -24.788 1.00 0.00 TIP3 O +ATOM 74047 H1 TIP3 16594 1.912 -30.157 -25.385 1.00 0.00 TIP3 H +ATOM 74048 H2 TIP3 16594 1.610 -31.617 -25.149 1.00 0.00 TIP3 H +ATOM 74049 OH2 TIP3 16595 15.335 -25.421 -28.377 1.00 0.00 TIP3 O +ATOM 74050 H1 TIP3 16595 15.489 -24.446 -28.369 1.00 0.00 TIP3 H +ATOM 74051 H2 TIP3 16595 16.294 -25.584 -28.477 1.00 0.00 TIP3 H +ATOM 74052 OH2 TIP3 16596 7.680 -21.779 -24.807 1.00 0.00 TIP3 O +ATOM 74053 H1 TIP3 16596 7.653 -21.807 -25.783 1.00 0.00 TIP3 H +ATOM 74054 H2 TIP3 16596 7.686 -20.819 -24.627 1.00 0.00 TIP3 H +ATOM 74055 OH2 TIP3 16597 1.433 -22.918 -23.067 1.00 0.00 TIP3 O +ATOM 74056 H1 TIP3 16597 1.522 -23.270 -22.151 1.00 0.00 TIP3 H +ATOM 74057 H2 TIP3 16597 0.566 -23.276 -23.328 1.00 0.00 TIP3 H +ATOM 74058 OH2 TIP3 16598 10.890 -22.506 -27.862 1.00 0.00 TIP3 O +ATOM 74059 H1 TIP3 16598 11.236 -23.311 -28.314 1.00 0.00 TIP3 H +ATOM 74060 H2 TIP3 16598 10.809 -22.793 -26.921 1.00 0.00 TIP3 H +ATOM 74061 OH2 TIP3 16599 10.470 -22.680 -25.155 1.00 0.00 TIP3 O +ATOM 74062 H1 TIP3 16599 9.509 -22.524 -25.023 1.00 0.00 TIP3 H +ATOM 74063 H2 TIP3 16599 10.646 -23.320 -24.457 1.00 0.00 TIP3 H +ATOM 74064 OH2 TIP3 16600 11.897 -30.307 -28.908 1.00 0.00 TIP3 O +ATOM 74065 H1 TIP3 16600 12.005 -30.505 -29.863 1.00 0.00 TIP3 H +ATOM 74066 H2 TIP3 16600 12.799 -29.915 -28.818 1.00 0.00 TIP3 H +ATOM 74067 OH2 TIP3 16601 7.622 -36.453 -28.370 1.00 0.00 TIP3 O +ATOM 74068 H1 TIP3 16601 7.233 -36.536 -27.484 1.00 0.00 TIP3 H +ATOM 74069 H2 TIP3 16601 7.226 -37.263 -28.743 1.00 0.00 TIP3 H +ATOM 74070 OH2 TIP3 16602 3.217 -33.596 -23.058 1.00 0.00 TIP3 O +ATOM 74071 H1 TIP3 16602 2.333 -33.971 -23.103 1.00 0.00 TIP3 H +ATOM 74072 H2 TIP3 16602 3.676 -33.958 -23.841 1.00 0.00 TIP3 H +ATOM 74073 OH2 TIP3 16603 8.851 -33.129 -24.233 1.00 0.00 TIP3 O +ATOM 74074 H1 TIP3 16603 8.448 -32.306 -24.576 1.00 0.00 TIP3 H +ATOM 74075 H2 TIP3 16603 9.559 -33.296 -24.861 1.00 0.00 TIP3 H +ATOM 74076 OH2 TIP3 16604 4.321 -36.172 -29.347 1.00 0.00 TIP3 O +ATOM 74077 H1 TIP3 16604 3.898 -36.462 -28.513 1.00 0.00 TIP3 H +ATOM 74078 H2 TIP3 16604 3.613 -35.638 -29.736 1.00 0.00 TIP3 H +ATOM 74079 OH2 TIP3 16605 -2.324 -36.518 -22.175 1.00 0.00 TIP3 O +ATOM 74080 H1 TIP3 16605 -1.638 -36.176 -21.589 1.00 0.00 TIP3 H +ATOM 74081 H2 TIP3 16605 -1.825 -36.662 -22.997 1.00 0.00 TIP3 H +ATOM 74082 OH2 TIP3 16606 -1.117 -35.640 -26.868 1.00 0.00 TIP3 O +ATOM 74083 H1 TIP3 16606 -0.523 -35.059 -27.385 1.00 0.00 TIP3 H +ATOM 74084 H2 TIP3 16606 -1.735 -34.981 -26.486 1.00 0.00 TIP3 H +ATOM 74085 OH2 TIP3 16607 5.889 -36.141 -22.012 1.00 0.00 TIP3 O +ATOM 74086 H1 TIP3 16607 4.951 -36.109 -21.697 1.00 0.00 TIP3 H +ATOM 74087 H2 TIP3 16607 6.408 -36.105 -21.194 1.00 0.00 TIP3 H +ATOM 74088 OH2 TIP3 16608 4.387 -34.493 -25.484 1.00 0.00 TIP3 O +ATOM 74089 H1 TIP3 16608 5.336 -34.355 -25.313 1.00 0.00 TIP3 H +ATOM 74090 H2 TIP3 16608 4.114 -33.791 -26.120 1.00 0.00 TIP3 H +ATOM 74091 OH2 TIP3 16609 3.175 -33.552 -27.850 1.00 0.00 TIP3 O +ATOM 74092 H1 TIP3 16609 2.494 -33.598 -28.543 1.00 0.00 TIP3 H +ATOM 74093 H2 TIP3 16609 3.804 -32.978 -28.314 1.00 0.00 TIP3 H +ATOM 74094 OH2 TIP3 16610 2.138 -37.177 -23.568 1.00 0.00 TIP3 O +ATOM 74095 H1 TIP3 16610 1.802 -38.071 -23.634 1.00 0.00 TIP3 H +ATOM 74096 H2 TIP3 16610 2.896 -37.190 -24.161 1.00 0.00 TIP3 H +ATOM 74097 OH2 TIP3 16611 6.411 -28.809 -25.954 1.00 0.00 TIP3 O +ATOM 74098 H1 TIP3 16611 5.594 -29.259 -26.309 1.00 0.00 TIP3 H +ATOM 74099 H2 TIP3 16611 6.120 -28.601 -25.043 1.00 0.00 TIP3 H +ATOM 74100 OH2 TIP3 16612 10.231 -35.963 -27.769 1.00 0.00 TIP3 O +ATOM 74101 H1 TIP3 16612 9.272 -35.810 -27.894 1.00 0.00 TIP3 H +ATOM 74102 H2 TIP3 16612 10.560 -35.135 -27.356 1.00 0.00 TIP3 H +ATOM 74103 OH2 TIP3 16613 10.970 -34.023 -26.202 1.00 0.00 TIP3 O +ATOM 74104 H1 TIP3 16613 11.810 -34.193 -25.714 1.00 0.00 TIP3 H +ATOM 74105 H2 TIP3 16613 11.139 -33.177 -26.635 1.00 0.00 TIP3 H +ATOM 74106 OH2 TIP3 16614 8.514 -27.353 -26.856 1.00 0.00 TIP3 O +ATOM 74107 H1 TIP3 16614 8.185 -26.467 -26.598 1.00 0.00 TIP3 H +ATOM 74108 H2 TIP3 16614 7.721 -27.892 -26.665 1.00 0.00 TIP3 H +ATOM 74109 OH2 TIP3 16615 15.879 -33.835 -26.428 1.00 0.00 TIP3 O +ATOM 74110 H1 TIP3 16615 15.309 -34.114 -27.166 1.00 0.00 TIP3 H +ATOM 74111 H2 TIP3 16615 15.906 -32.872 -26.625 1.00 0.00 TIP3 H +ATOM 74112 OH2 TIP3 16616 14.022 -25.160 -25.992 1.00 0.00 TIP3 O +ATOM 74113 H1 TIP3 16616 13.804 -26.059 -25.775 1.00 0.00 TIP3 H +ATOM 74114 H2 TIP3 16616 14.520 -25.237 -26.835 1.00 0.00 TIP3 H +ATOM 74115 OH2 TIP3 16617 3.856 -25.912 -22.733 1.00 0.00 TIP3 O +ATOM 74116 H1 TIP3 16617 4.334 -25.102 -23.007 1.00 0.00 TIP3 H +ATOM 74117 H2 TIP3 16617 2.985 -25.716 -23.107 1.00 0.00 TIP3 H +ATOM 74118 OH2 TIP3 16618 -0.710 -31.286 -28.180 1.00 0.00 TIP3 O +ATOM 74119 H1 TIP3 16618 0.102 -30.778 -27.927 1.00 0.00 TIP3 H +ATOM 74120 H2 TIP3 16618 -1.444 -30.725 -27.893 1.00 0.00 TIP3 H +ATOM 74121 OH2 TIP3 16619 5.265 -28.253 -23.268 1.00 0.00 TIP3 O +ATOM 74122 H1 TIP3 16619 4.991 -27.323 -23.154 1.00 0.00 TIP3 H +ATOM 74123 H2 TIP3 16619 4.533 -28.718 -22.867 1.00 0.00 TIP3 H +ATOM 74124 OH2 TIP3 16620 3.936 -23.268 -23.717 1.00 0.00 TIP3 O +ATOM 74125 H1 TIP3 16620 2.975 -23.110 -23.609 1.00 0.00 TIP3 H +ATOM 74126 H2 TIP3 16620 4.319 -22.446 -23.396 1.00 0.00 TIP3 H +ATOM 74127 OH2 TIP3 16621 11.641 -26.998 -28.192 1.00 0.00 TIP3 O +ATOM 74128 H1 TIP3 16621 11.932 -27.415 -27.356 1.00 0.00 TIP3 H +ATOM 74129 H2 TIP3 16621 10.686 -27.108 -28.072 1.00 0.00 TIP3 H +ATOM 74130 OH2 TIP3 16622 15.799 -22.586 -27.917 1.00 0.00 TIP3 O +ATOM 74131 H1 TIP3 16622 16.638 -22.118 -28.080 1.00 0.00 TIP3 H +ATOM 74132 H2 TIP3 16622 15.276 -21.895 -27.468 1.00 0.00 TIP3 H +ATOM 74133 OH2 TIP3 16623 12.363 -28.385 -25.959 1.00 0.00 TIP3 O +ATOM 74134 H1 TIP3 16623 12.114 -29.105 -25.351 1.00 0.00 TIP3 H +ATOM 74135 H2 TIP3 16623 13.316 -28.323 -25.755 1.00 0.00 TIP3 H +ATOM 74136 OH2 TIP3 16624 5.780 -26.057 -29.649 1.00 0.00 TIP3 O +ATOM 74137 H1 TIP3 16624 5.759 -26.794 -30.250 1.00 0.00 TIP3 H +ATOM 74138 H2 TIP3 16624 5.222 -26.343 -28.902 1.00 0.00 TIP3 H +ATOM 74139 OH2 TIP3 16625 4.485 -26.365 -27.170 1.00 0.00 TIP3 O +ATOM 74140 H1 TIP3 16625 4.777 -26.909 -26.428 1.00 0.00 TIP3 H +ATOM 74141 H2 TIP3 16625 4.615 -25.437 -26.858 1.00 0.00 TIP3 H +ATOM 74142 OH2 TIP3 16626 1.173 -28.883 -26.236 1.00 0.00 TIP3 O +ATOM 74143 H1 TIP3 16626 0.249 -28.605 -26.147 1.00 0.00 TIP3 H +ATOM 74144 H2 TIP3 16626 1.498 -28.402 -27.011 1.00 0.00 TIP3 H +ATOM 74145 OH2 TIP3 16627 9.763 -36.961 -25.291 1.00 0.00 TIP3 O +ATOM 74146 H1 TIP3 16627 9.842 -36.447 -26.117 1.00 0.00 TIP3 H +ATOM 74147 H2 TIP3 16627 10.124 -36.350 -24.605 1.00 0.00 TIP3 H +ATOM 74148 OH2 TIP3 16628 7.347 -24.713 -26.428 1.00 0.00 TIP3 O +ATOM 74149 H1 TIP3 16628 6.484 -24.242 -26.427 1.00 0.00 TIP3 H +ATOM 74150 H2 TIP3 16628 7.812 -24.156 -27.071 1.00 0.00 TIP3 H +ATOM 74151 OH2 TIP3 16629 6.932 -35.155 -24.436 1.00 0.00 TIP3 O +ATOM 74152 H1 TIP3 16629 7.657 -34.511 -24.333 1.00 0.00 TIP3 H +ATOM 74153 H2 TIP3 16629 6.595 -35.248 -23.523 1.00 0.00 TIP3 H +ATOM 74154 OH2 TIP3 16630 7.706 -38.003 -23.598 1.00 0.00 TIP3 O +ATOM 74155 H1 TIP3 16630 7.377 -37.354 -22.958 1.00 0.00 TIP3 H +ATOM 74156 H2 TIP3 16630 8.380 -37.488 -24.090 1.00 0.00 TIP3 H +ATOM 74157 OH2 TIP3 16631 4.690 -23.764 -26.334 1.00 0.00 TIP3 O +ATOM 74158 H1 TIP3 16631 4.816 -23.085 -27.038 1.00 0.00 TIP3 H +ATOM 74159 H2 TIP3 16631 4.430 -23.257 -25.550 1.00 0.00 TIP3 H +ATOM 74160 OH2 TIP3 16632 3.346 -36.941 -26.919 1.00 0.00 TIP3 O +ATOM 74161 H1 TIP3 16632 3.315 -36.049 -26.515 1.00 0.00 TIP3 H +ATOM 74162 H2 TIP3 16632 4.269 -37.178 -26.670 1.00 0.00 TIP3 H +ATOM 74163 OH2 TIP3 16633 1.547 -26.522 -27.868 1.00 0.00 TIP3 O +ATOM 74164 H1 TIP3 16633 2.277 -25.974 -27.531 1.00 0.00 TIP3 H +ATOM 74165 H2 TIP3 16633 2.080 -27.027 -28.519 1.00 0.00 TIP3 H +ATOM 74166 OH2 TIP3 16634 -0.056 -33.878 -28.707 1.00 0.00 TIP3 O +ATOM 74167 H1 TIP3 16634 -0.005 -32.924 -28.469 1.00 0.00 TIP3 H +ATOM 74168 H2 TIP3 16634 -0.963 -33.981 -29.005 1.00 0.00 TIP3 H +ATOM 74169 OH2 TIP3 16635 0.729 -39.062 -19.944 1.00 0.00 TIP3 O +ATOM 74170 H1 TIP3 16635 0.612 -39.029 -20.923 1.00 0.00 TIP3 H +ATOM 74171 H2 TIP3 16635 0.451 -39.946 -19.743 1.00 0.00 TIP3 H +ATOM 74172 OH2 TIP3 16636 -0.321 -25.164 -23.826 1.00 0.00 TIP3 O +ATOM 74173 H1 TIP3 16636 -1.176 -24.713 -23.904 1.00 0.00 TIP3 H +ATOM 74174 H2 TIP3 16636 0.144 -24.719 -24.548 1.00 0.00 TIP3 H +ATOM 74175 OH2 TIP3 16637 8.184 -24.490 -30.023 1.00 0.00 TIP3 O +ATOM 74176 H1 TIP3 16637 7.337 -24.583 -29.514 1.00 0.00 TIP3 H +ATOM 74177 H2 TIP3 16637 8.760 -25.102 -29.588 1.00 0.00 TIP3 H +ATOM 74178 OH2 TIP3 16638 12.254 -24.333 -29.384 1.00 0.00 TIP3 O +ATOM 74179 H1 TIP3 16638 12.572 -25.072 -28.833 1.00 0.00 TIP3 H +ATOM 74180 H2 TIP3 16638 13.059 -24.137 -29.893 1.00 0.00 TIP3 H +ATOM 74181 OH2 TIP3 16639 3.247 -28.153 -29.617 1.00 0.00 TIP3 O +ATOM 74182 H1 TIP3 16639 3.068 -28.964 -29.063 1.00 0.00 TIP3 H +ATOM 74183 H2 TIP3 16639 4.021 -28.473 -30.104 1.00 0.00 TIP3 H +ATOM 74184 OH2 TIP3 16640 8.794 -27.235 -29.641 1.00 0.00 TIP3 O +ATOM 74185 H1 TIP3 16640 8.298 -27.136 -28.813 1.00 0.00 TIP3 H +ATOM 74186 H2 TIP3 16640 8.415 -28.080 -29.962 1.00 0.00 TIP3 H +ATOM 74187 OH2 TIP3 16641 4.626 -30.468 -26.897 1.00 0.00 TIP3 O +ATOM 74188 H1 TIP3 16641 3.816 -30.811 -26.496 1.00 0.00 TIP3 H +ATOM 74189 H2 TIP3 16641 4.588 -30.978 -27.732 1.00 0.00 TIP3 H +ATOM 74190 OH2 TIP3 16642 5.412 -32.046 -28.942 1.00 0.00 TIP3 O +ATOM 74191 H1 TIP3 16642 5.236 -32.264 -29.869 1.00 0.00 TIP3 H +ATOM 74192 H2 TIP3 16642 6.342 -32.254 -28.763 1.00 0.00 TIP3 H +ATOM 74193 OH2 TIP3 16643 14.476 -29.636 -29.471 1.00 0.00 TIP3 O +ATOM 74194 H1 TIP3 16643 14.790 -30.208 -30.200 1.00 0.00 TIP3 H +ATOM 74195 H2 TIP3 16643 14.858 -28.761 -29.690 1.00 0.00 TIP3 H +ATOM 74196 OH2 TIP3 16644 5.216 -20.769 -27.478 1.00 0.00 TIP3 O +ATOM 74197 H1 TIP3 16644 6.003 -21.339 -27.569 1.00 0.00 TIP3 H +ATOM 74198 H2 TIP3 16644 5.060 -20.826 -28.438 1.00 0.00 TIP3 H +ATOM 74199 OH2 TIP3 16645 -1.198 -26.880 -28.322 1.00 0.00 TIP3 O +ATOM 74200 H1 TIP3 16645 -0.233 -26.758 -28.165 1.00 0.00 TIP3 H +ATOM 74201 H2 TIP3 16645 -1.138 -27.498 -29.091 1.00 0.00 TIP3 H +ATOM 74202 OH2 TIP3 16646 15.238 -28.770 -25.389 1.00 0.00 TIP3 O +ATOM 74203 H1 TIP3 16646 16.172 -28.477 -25.371 1.00 0.00 TIP3 H +ATOM 74204 H2 TIP3 16646 15.303 -29.608 -24.875 1.00 0.00 TIP3 H +ATOM 74205 OH2 TIP3 16647 15.621 -30.805 -23.636 1.00 0.00 TIP3 O +ATOM 74206 H1 TIP3 16647 14.900 -31.329 -23.223 1.00 0.00 TIP3 H +ATOM 74207 H2 TIP3 16647 16.253 -30.687 -22.897 1.00 0.00 TIP3 H +ATOM 74208 OH2 TIP3 16648 15.861 -30.959 -26.962 1.00 0.00 TIP3 O +ATOM 74209 H1 TIP3 16648 15.439 -30.804 -27.836 1.00 0.00 TIP3 H +ATOM 74210 H2 TIP3 16648 15.774 -30.095 -26.541 1.00 0.00 TIP3 H +ATOM 74211 OH2 TIP3 16649 14.048 -33.795 -28.792 1.00 0.00 TIP3 O +ATOM 74212 H1 TIP3 16649 14.524 -33.139 -29.345 1.00 0.00 TIP3 H +ATOM 74213 H2 TIP3 16649 14.162 -34.616 -29.301 1.00 0.00 TIP3 H +ATOM 74214 OH2 TIP3 16650 13.423 -32.340 -23.009 1.00 0.00 TIP3 O +ATOM 74215 H1 TIP3 16650 13.361 -33.302 -23.128 1.00 0.00 TIP3 H +ATOM 74216 H2 TIP3 16650 13.083 -32.226 -22.116 1.00 0.00 TIP3 H +ATOM 74217 OH2 TIP3 16651 13.616 -36.382 -29.647 1.00 0.00 TIP3 O +ATOM 74218 H1 TIP3 16651 14.184 -36.748 -28.948 1.00 0.00 TIP3 H +ATOM 74219 H2 TIP3 16651 12.736 -36.739 -29.455 1.00 0.00 TIP3 H +ATOM 74220 OH2 TIP3 16652 13.124 -34.734 -24.635 1.00 0.00 TIP3 O +ATOM 74221 H1 TIP3 16652 13.422 -35.660 -24.529 1.00 0.00 TIP3 H +ATOM 74222 H2 TIP3 16652 13.958 -34.342 -24.932 1.00 0.00 TIP3 H +ATOM 74223 OH2 TIP3 16653 13.852 -37.523 -24.672 1.00 0.00 TIP3 O +ATOM 74224 H1 TIP3 16653 14.068 -37.895 -23.805 1.00 0.00 TIP3 H +ATOM 74225 H2 TIP3 16653 13.224 -38.169 -25.058 1.00 0.00 TIP3 H +ATOM 74226 OH2 TIP3 16654 15.690 -37.461 -27.911 1.00 0.00 TIP3 O +ATOM 74227 H1 TIP3 16654 16.040 -38.138 -28.538 1.00 0.00 TIP3 H +ATOM 74228 H2 TIP3 16654 16.389 -36.785 -27.905 1.00 0.00 TIP3 H +ATOM 74229 OH2 TIP3 16655 -2.074 -37.293 -24.802 1.00 0.00 TIP3 O +ATOM 74230 H1 TIP3 16655 -2.998 -37.192 -25.072 1.00 0.00 TIP3 H +ATOM 74231 H2 TIP3 16655 -1.588 -36.914 -25.559 1.00 0.00 TIP3 H +ATOM 74232 OH2 TIP3 16656 12.704 -22.564 -22.798 1.00 0.00 TIP3 O +ATOM 74233 H1 TIP3 16656 13.268 -22.647 -23.611 1.00 0.00 TIP3 H +ATOM 74234 H2 TIP3 16656 13.216 -21.976 -22.230 1.00 0.00 TIP3 H +ATOM 74235 OH2 TIP3 16657 2.077 -23.899 -20.650 1.00 0.00 TIP3 O +ATOM 74236 H1 TIP3 16657 1.749 -24.776 -20.424 1.00 0.00 TIP3 H +ATOM 74237 H2 TIP3 16657 2.856 -23.861 -20.094 1.00 0.00 TIP3 H +ATOM 74238 OH2 TIP3 16658 7.998 -37.788 -20.521 1.00 0.00 TIP3 O +ATOM 74239 H1 TIP3 16658 7.430 -38.540 -20.366 1.00 0.00 TIP3 H +ATOM 74240 H2 TIP3 16658 8.657 -38.231 -21.079 1.00 0.00 TIP3 H +ATOM 74241 OH2 TIP3 16659 0.360 -39.248 -22.597 1.00 0.00 TIP3 O +ATOM 74242 H1 TIP3 16659 -0.312 -39.289 -23.288 1.00 0.00 TIP3 H +ATOM 74243 H2 TIP3 16659 0.934 -40.013 -22.727 1.00 0.00 TIP3 H +ATOM 74244 OH2 TIP3 16660 -0.405 -38.593 -26.658 1.00 0.00 TIP3 O +ATOM 74245 H1 TIP3 16660 -0.301 -38.439 -27.616 1.00 0.00 TIP3 H +ATOM 74246 H2 TIP3 16660 -1.359 -38.603 -26.526 1.00 0.00 TIP3 H +ATOM 74247 OH2 TIP3 16661 4.898 -39.202 -22.893 1.00 0.00 TIP3 O +ATOM 74248 H1 TIP3 16661 5.817 -38.899 -22.958 1.00 0.00 TIP3 H +ATOM 74249 H2 TIP3 16661 4.904 -39.585 -22.010 1.00 0.00 TIP3 H +ATOM 74250 OH2 TIP3 16662 10.566 -39.181 -21.097 1.00 0.00 TIP3 O +ATOM 74251 H1 TIP3 16662 10.511 -38.994 -22.046 1.00 0.00 TIP3 H +ATOM 74252 H2 TIP3 16662 10.132 -40.040 -21.113 1.00 0.00 TIP3 H +ATOM 74253 OH2 TIP3 16663 11.889 -39.189 -25.442 1.00 0.00 TIP3 O +ATOM 74254 H1 TIP3 16663 11.137 -38.633 -25.719 1.00 0.00 TIP3 H +ATOM 74255 H2 TIP3 16663 11.537 -40.091 -25.462 1.00 0.00 TIP3 H +ATOM 74256 OH2 TIP3 16664 -0.903 -23.483 -25.883 1.00 0.00 TIP3 O +ATOM 74257 H1 TIP3 16664 -1.486 -23.557 -26.663 1.00 0.00 TIP3 H +ATOM 74258 H2 TIP3 16664 -0.878 -22.523 -25.769 1.00 0.00 TIP3 H +ATOM 74259 OH2 TIP3 16665 1.012 -37.505 -28.630 1.00 0.00 TIP3 O +ATOM 74260 H1 TIP3 16665 1.633 -38.095 -29.084 1.00 0.00 TIP3 H +ATOM 74261 H2 TIP3 16665 1.557 -37.228 -27.864 1.00 0.00 TIP3 H +ATOM 74262 OH2 TIP3 16666 5.961 -37.238 -25.981 1.00 0.00 TIP3 O +ATOM 74263 H1 TIP3 16666 6.370 -37.816 -25.318 1.00 0.00 TIP3 H +ATOM 74264 H2 TIP3 16666 6.155 -36.363 -25.572 1.00 0.00 TIP3 H +ATOM 74265 OH2 TIP3 16667 8.254 -22.126 -27.378 1.00 0.00 TIP3 O +ATOM 74266 H1 TIP3 16667 9.086 -21.956 -27.847 1.00 0.00 TIP3 H +ATOM 74267 H2 TIP3 16667 7.728 -22.512 -28.123 1.00 0.00 TIP3 H +ATOM 74268 OH2 TIP3 16668 13.965 -22.665 -25.068 1.00 0.00 TIP3 O +ATOM 74269 H1 TIP3 16668 14.399 -23.460 -25.449 1.00 0.00 TIP3 H +ATOM 74270 H2 TIP3 16668 14.556 -21.995 -25.459 1.00 0.00 TIP3 H +ATOM 74271 OH2 TIP3 16669 0.856 -22.538 -29.022 1.00 0.00 TIP3 O +ATOM 74272 H1 TIP3 16669 0.666 -22.267 -28.115 1.00 0.00 TIP3 H +ATOM 74273 H2 TIP3 16669 1.671 -23.083 -28.915 1.00 0.00 TIP3 H +ATOM 74274 OH2 TIP3 16670 28.413 -30.048 -22.829 1.00 0.00 TIP3 O +ATOM 74275 H1 TIP3 16670 28.342 -29.076 -22.900 1.00 0.00 TIP3 H +ATOM 74276 H2 TIP3 16670 27.664 -30.331 -23.379 1.00 0.00 TIP3 H +ATOM 74277 OH2 TIP3 16671 17.154 -33.100 -23.812 1.00 0.00 TIP3 O +ATOM 74278 H1 TIP3 16671 16.672 -32.265 -23.927 1.00 0.00 TIP3 H +ATOM 74279 H2 TIP3 16671 16.658 -33.684 -24.406 1.00 0.00 TIP3 H +ATOM 74280 OH2 TIP3 16672 17.813 -30.802 -21.678 1.00 0.00 TIP3 O +ATOM 74281 H1 TIP3 16672 18.023 -31.585 -21.163 1.00 0.00 TIP3 H +ATOM 74282 H2 TIP3 16672 18.546 -30.745 -22.301 1.00 0.00 TIP3 H +ATOM 74283 OH2 TIP3 16673 27.915 -23.060 -20.854 1.00 0.00 TIP3 O +ATOM 74284 H1 TIP3 16673 28.809 -23.299 -21.111 1.00 0.00 TIP3 H +ATOM 74285 H2 TIP3 16673 28.004 -22.849 -19.926 1.00 0.00 TIP3 H +ATOM 74286 OH2 TIP3 16674 29.666 -35.752 -23.200 1.00 0.00 TIP3 O +ATOM 74287 H1 TIP3 16674 30.108 -36.184 -22.447 1.00 0.00 TIP3 H +ATOM 74288 H2 TIP3 16674 30.326 -35.155 -23.564 1.00 0.00 TIP3 H +ATOM 74289 OH2 TIP3 16675 28.097 -27.442 -23.737 1.00 0.00 TIP3 O +ATOM 74290 H1 TIP3 16675 27.862 -27.760 -24.624 1.00 0.00 TIP3 H +ATOM 74291 H2 TIP3 16675 27.742 -26.529 -23.726 1.00 0.00 TIP3 H +ATOM 74292 OH2 TIP3 16676 17.758 -27.713 -25.490 1.00 0.00 TIP3 O +ATOM 74293 H1 TIP3 16676 17.574 -27.325 -26.374 1.00 0.00 TIP3 H +ATOM 74294 H2 TIP3 16676 17.931 -26.901 -24.971 1.00 0.00 TIP3 H +ATOM 74295 OH2 TIP3 16677 27.044 -30.817 -25.321 1.00 0.00 TIP3 O +ATOM 74296 H1 TIP3 16677 26.397 -30.188 -25.692 1.00 0.00 TIP3 H +ATOM 74297 H2 TIP3 16677 27.762 -30.777 -25.981 1.00 0.00 TIP3 H +ATOM 74298 OH2 TIP3 16678 27.143 -32.220 -28.344 1.00 0.00 TIP3 O +ATOM 74299 H1 TIP3 16678 27.829 -32.226 -27.662 1.00 0.00 TIP3 H +ATOM 74300 H2 TIP3 16678 27.397 -33.016 -28.837 1.00 0.00 TIP3 H +ATOM 74301 OH2 TIP3 16679 30.528 -30.603 -24.412 1.00 0.00 TIP3 O +ATOM 74302 H1 TIP3 16679 29.774 -30.391 -23.804 1.00 0.00 TIP3 H +ATOM 74303 H2 TIP3 16679 30.997 -31.284 -23.904 1.00 0.00 TIP3 H +ATOM 74304 OH2 TIP3 16680 22.108 -29.971 -22.494 1.00 0.00 TIP3 O +ATOM 74305 H1 TIP3 16680 21.782 -30.356 -23.329 1.00 0.00 TIP3 H +ATOM 74306 H2 TIP3 16680 22.689 -30.644 -22.109 1.00 0.00 TIP3 H +ATOM 74307 OH2 TIP3 16681 29.388 -31.381 -26.742 1.00 0.00 TIP3 O +ATOM 74308 H1 TIP3 16681 29.942 -31.213 -25.942 1.00 0.00 TIP3 H +ATOM 74309 H2 TIP3 16681 29.864 -30.903 -27.469 1.00 0.00 TIP3 H +ATOM 74310 OH2 TIP3 16682 27.073 -24.732 -23.217 1.00 0.00 TIP3 O +ATOM 74311 H1 TIP3 16682 27.497 -24.311 -22.466 1.00 0.00 TIP3 H +ATOM 74312 H2 TIP3 16682 26.572 -24.003 -23.620 1.00 0.00 TIP3 H +ATOM 74313 OH2 TIP3 16683 33.135 -39.593 -26.832 1.00 0.00 TIP3 O +ATOM 74314 H1 TIP3 16683 32.204 -39.605 -26.530 1.00 0.00 TIP3 H +ATOM 74315 H2 TIP3 16683 33.249 -38.729 -27.240 1.00 0.00 TIP3 H +ATOM 74316 OH2 TIP3 16684 21.059 -30.952 -24.909 1.00 0.00 TIP3 O +ATOM 74317 H1 TIP3 16684 20.699 -30.092 -25.226 1.00 0.00 TIP3 H +ATOM 74318 H2 TIP3 16684 20.318 -31.568 -24.943 1.00 0.00 TIP3 H +ATOM 74319 OH2 TIP3 16685 34.230 -25.273 -28.390 1.00 0.00 TIP3 O +ATOM 74320 H1 TIP3 16685 34.447 -24.335 -28.282 1.00 0.00 TIP3 H +ATOM 74321 H2 TIP3 16685 35.125 -25.664 -28.466 1.00 0.00 TIP3 H +ATOM 74322 OH2 TIP3 16686 26.567 -21.773 -24.854 1.00 0.00 TIP3 O +ATOM 74323 H1 TIP3 16686 26.455 -21.831 -25.822 1.00 0.00 TIP3 H +ATOM 74324 H2 TIP3 16686 26.579 -20.814 -24.687 1.00 0.00 TIP3 H +ATOM 74325 OH2 TIP3 16687 20.250 -22.953 -23.016 1.00 0.00 TIP3 O +ATOM 74326 H1 TIP3 16687 20.274 -23.307 -22.115 1.00 0.00 TIP3 H +ATOM 74327 H2 TIP3 16687 19.370 -23.275 -23.303 1.00 0.00 TIP3 H +ATOM 74328 OH2 TIP3 16688 29.624 -22.567 -27.909 1.00 0.00 TIP3 O +ATOM 74329 H1 TIP3 16688 30.109 -23.327 -28.313 1.00 0.00 TIP3 H +ATOM 74330 H2 TIP3 16688 29.657 -22.784 -26.952 1.00 0.00 TIP3 H +ATOM 74331 OH2 TIP3 16689 29.319 -22.628 -25.134 1.00 0.00 TIP3 O +ATOM 74332 H1 TIP3 16689 28.358 -22.524 -24.976 1.00 0.00 TIP3 H +ATOM 74333 H2 TIP3 16689 29.552 -23.311 -24.491 1.00 0.00 TIP3 H +ATOM 74334 OH2 TIP3 16690 30.897 -30.454 -28.852 1.00 0.00 TIP3 O +ATOM 74335 H1 TIP3 16690 30.736 -30.427 -29.817 1.00 0.00 TIP3 H +ATOM 74336 H2 TIP3 16690 31.640 -29.830 -28.847 1.00 0.00 TIP3 H +ATOM 74337 OH2 TIP3 16691 26.345 -35.982 -28.283 1.00 0.00 TIP3 O +ATOM 74338 H1 TIP3 16691 26.121 -36.388 -27.425 1.00 0.00 TIP3 H +ATOM 74339 H2 TIP3 16691 26.288 -36.877 -28.708 1.00 0.00 TIP3 H +ATOM 74340 OH2 TIP3 16692 27.731 -33.060 -24.122 1.00 0.00 TIP3 O +ATOM 74341 H1 TIP3 16692 27.333 -32.273 -24.559 1.00 0.00 TIP3 H +ATOM 74342 H2 TIP3 16692 28.370 -33.315 -24.804 1.00 0.00 TIP3 H +ATOM 74343 OH2 TIP3 16693 28.900 -33.664 -21.395 1.00 0.00 TIP3 O +ATOM 74344 H1 TIP3 16693 28.386 -33.090 -21.991 1.00 0.00 TIP3 H +ATOM 74345 H2 TIP3 16693 28.770 -34.512 -21.841 1.00 0.00 TIP3 H +ATOM 74346 OH2 TIP3 16694 23.176 -35.885 -29.226 1.00 0.00 TIP3 O +ATOM 74347 H1 TIP3 16694 22.798 -36.511 -28.566 1.00 0.00 TIP3 H +ATOM 74348 H2 TIP3 16694 22.432 -35.774 -29.828 1.00 0.00 TIP3 H +ATOM 74349 OH2 TIP3 16695 16.500 -36.458 -22.174 1.00 0.00 TIP3 O +ATOM 74350 H1 TIP3 16695 17.231 -36.376 -21.569 1.00 0.00 TIP3 H +ATOM 74351 H2 TIP3 16695 16.919 -36.762 -23.007 1.00 0.00 TIP3 H +ATOM 74352 OH2 TIP3 16696 17.742 -35.634 -26.847 1.00 0.00 TIP3 O +ATOM 74353 H1 TIP3 16696 18.285 -35.050 -27.400 1.00 0.00 TIP3 H +ATOM 74354 H2 TIP3 16696 17.097 -35.015 -26.452 1.00 0.00 TIP3 H +ATOM 74355 OH2 TIP3 16697 24.736 -36.076 -21.987 1.00 0.00 TIP3 O +ATOM 74356 H1 TIP3 16697 23.825 -36.153 -21.678 1.00 0.00 TIP3 H +ATOM 74357 H2 TIP3 16697 25.259 -36.207 -21.186 1.00 0.00 TIP3 H +ATOM 74358 OH2 TIP3 16698 23.183 -34.467 -25.500 1.00 0.00 TIP3 O +ATOM 74359 H1 TIP3 16698 24.152 -34.452 -25.361 1.00 0.00 TIP3 H +ATOM 74360 H2 TIP3 16698 22.991 -33.790 -26.156 1.00 0.00 TIP3 H +ATOM 74361 OH2 TIP3 16699 21.968 -33.355 -27.933 1.00 0.00 TIP3 O +ATOM 74362 H1 TIP3 16699 21.416 -33.811 -28.600 1.00 0.00 TIP3 H +ATOM 74363 H2 TIP3 16699 22.793 -33.214 -28.432 1.00 0.00 TIP3 H +ATOM 74364 OH2 TIP3 16700 21.052 -37.158 -23.592 1.00 0.00 TIP3 O +ATOM 74365 H1 TIP3 16700 20.638 -38.036 -23.604 1.00 0.00 TIP3 H +ATOM 74366 H2 TIP3 16700 21.779 -37.238 -24.216 1.00 0.00 TIP3 H +ATOM 74367 OH2 TIP3 16701 25.253 -28.819 -25.914 1.00 0.00 TIP3 O +ATOM 74368 H1 TIP3 16701 24.439 -29.205 -26.299 1.00 0.00 TIP3 H +ATOM 74369 H2 TIP3 16701 24.992 -28.643 -24.980 1.00 0.00 TIP3 H +ATOM 74370 OH2 TIP3 16702 29.011 -35.972 -27.763 1.00 0.00 TIP3 O +ATOM 74371 H1 TIP3 16702 28.068 -35.782 -27.936 1.00 0.00 TIP3 H +ATOM 74372 H2 TIP3 16702 29.374 -35.119 -27.458 1.00 0.00 TIP3 H +ATOM 74373 OH2 TIP3 16703 29.803 -34.048 -26.185 1.00 0.00 TIP3 O +ATOM 74374 H1 TIP3 16703 30.662 -34.168 -25.724 1.00 0.00 TIP3 H +ATOM 74375 H2 TIP3 16703 29.921 -33.202 -26.659 1.00 0.00 TIP3 H +ATOM 74376 OH2 TIP3 16704 27.280 -27.282 -26.894 1.00 0.00 TIP3 O +ATOM 74377 H1 TIP3 16704 26.921 -26.426 -26.581 1.00 0.00 TIP3 H +ATOM 74378 H2 TIP3 16704 26.561 -27.913 -26.670 1.00 0.00 TIP3 H +ATOM 74379 OH2 TIP3 16705 34.710 -33.880 -26.393 1.00 0.00 TIP3 O +ATOM 74380 H1 TIP3 16705 34.106 -34.121 -27.119 1.00 0.00 TIP3 H +ATOM 74381 H2 TIP3 16705 34.812 -32.930 -26.618 1.00 0.00 TIP3 H +ATOM 74382 OH2 TIP3 16706 32.952 -25.081 -25.967 1.00 0.00 TIP3 O +ATOM 74383 H1 TIP3 16706 32.641 -25.950 -25.704 1.00 0.00 TIP3 H +ATOM 74384 H2 TIP3 16706 33.352 -25.251 -26.841 1.00 0.00 TIP3 H +ATOM 74385 OH2 TIP3 16707 22.754 -25.875 -22.713 1.00 0.00 TIP3 O +ATOM 74386 H1 TIP3 16707 23.188 -25.079 -23.060 1.00 0.00 TIP3 H +ATOM 74387 H2 TIP3 16707 21.884 -25.780 -23.131 1.00 0.00 TIP3 H +ATOM 74388 OH2 TIP3 16708 18.571 -30.985 -27.926 1.00 0.00 TIP3 O +ATOM 74389 H1 TIP3 16708 18.859 -30.073 -27.769 1.00 0.00 TIP3 H +ATOM 74390 H2 TIP3 16708 17.613 -30.893 -28.112 1.00 0.00 TIP3 H +ATOM 74391 OH2 TIP3 16709 24.099 -28.263 -23.377 1.00 0.00 TIP3 O +ATOM 74392 H1 TIP3 16709 23.829 -27.350 -23.169 1.00 0.00 TIP3 H +ATOM 74393 H2 TIP3 16709 23.451 -28.729 -22.821 1.00 0.00 TIP3 H +ATOM 74394 OH2 TIP3 16710 22.859 -23.251 -23.744 1.00 0.00 TIP3 O +ATOM 74395 H1 TIP3 16710 21.885 -23.103 -23.706 1.00 0.00 TIP3 H +ATOM 74396 H2 TIP3 16710 23.194 -22.376 -23.478 1.00 0.00 TIP3 H +ATOM 74397 OH2 TIP3 16711 30.489 -26.912 -28.133 1.00 0.00 TIP3 O +ATOM 74398 H1 TIP3 16711 30.783 -27.456 -27.381 1.00 0.00 TIP3 H +ATOM 74399 H2 TIP3 16711 29.553 -27.159 -28.112 1.00 0.00 TIP3 H +ATOM 74400 OH2 TIP3 16712 34.892 -22.645 -27.846 1.00 0.00 TIP3 O +ATOM 74401 H1 TIP3 16712 35.540 -21.969 -28.113 1.00 0.00 TIP3 H +ATOM 74402 H2 TIP3 16712 34.171 -22.031 -27.591 1.00 0.00 TIP3 H +ATOM 74403 OH2 TIP3 16713 31.223 -28.276 -25.820 1.00 0.00 TIP3 O +ATOM 74404 H1 TIP3 16713 30.975 -29.092 -25.340 1.00 0.00 TIP3 H +ATOM 74405 H2 TIP3 16713 32.189 -28.339 -25.771 1.00 0.00 TIP3 H +ATOM 74406 OH2 TIP3 16714 24.601 -25.882 -29.628 1.00 0.00 TIP3 O +ATOM 74407 H1 TIP3 16714 24.684 -26.643 -30.231 1.00 0.00 TIP3 H +ATOM 74408 H2 TIP3 16714 24.122 -26.312 -28.888 1.00 0.00 TIP3 H +ATOM 74409 OH2 TIP3 16715 23.372 -26.423 -27.168 1.00 0.00 TIP3 O +ATOM 74410 H1 TIP3 16715 23.677 -26.879 -26.378 1.00 0.00 TIP3 H +ATOM 74411 H2 TIP3 16715 23.472 -25.484 -26.886 1.00 0.00 TIP3 H +ATOM 74412 OH2 TIP3 16716 19.939 -29.012 -26.651 1.00 0.00 TIP3 O +ATOM 74413 H1 TIP3 16716 19.138 -28.650 -26.211 1.00 0.00 TIP3 H +ATOM 74414 H2 TIP3 16716 20.309 -28.176 -27.031 1.00 0.00 TIP3 H +ATOM 74415 OH2 TIP3 16717 28.615 -37.049 -25.309 1.00 0.00 TIP3 O +ATOM 74416 H1 TIP3 16717 28.685 -36.436 -26.070 1.00 0.00 TIP3 H +ATOM 74417 H2 TIP3 16717 28.940 -36.510 -24.558 1.00 0.00 TIP3 H +ATOM 74418 OH2 TIP3 16718 26.181 -24.724 -26.484 1.00 0.00 TIP3 O +ATOM 74419 H1 TIP3 16718 25.349 -24.209 -26.433 1.00 0.00 TIP3 H +ATOM 74420 H2 TIP3 16718 26.710 -24.175 -27.085 1.00 0.00 TIP3 H +ATOM 74421 OH2 TIP3 16719 25.637 -35.026 -24.479 1.00 0.00 TIP3 O +ATOM 74422 H1 TIP3 16719 26.492 -34.573 -24.430 1.00 0.00 TIP3 H +ATOM 74423 H2 TIP3 16719 25.485 -35.332 -23.564 1.00 0.00 TIP3 H +ATOM 74424 OH2 TIP3 16720 23.593 -23.712 -26.463 1.00 0.00 TIP3 O +ATOM 74425 H1 TIP3 16720 23.658 -22.915 -27.046 1.00 0.00 TIP3 H +ATOM 74426 H2 TIP3 16720 23.305 -23.304 -25.623 1.00 0.00 TIP3 H +ATOM 74427 OH2 TIP3 16721 22.162 -36.957 -26.917 1.00 0.00 TIP3 O +ATOM 74428 H1 TIP3 16721 22.169 -36.090 -26.482 1.00 0.00 TIP3 H +ATOM 74429 H2 TIP3 16721 23.094 -37.193 -26.694 1.00 0.00 TIP3 H +ATOM 74430 OH2 TIP3 16722 31.114 -32.442 -20.553 1.00 0.00 TIP3 O +ATOM 74431 H1 TIP3 16722 30.194 -32.781 -20.708 1.00 0.00 TIP3 H +ATOM 74432 H2 TIP3 16722 31.468 -33.091 -19.947 1.00 0.00 TIP3 H +ATOM 74433 OH2 TIP3 16723 20.455 -26.628 -27.813 1.00 0.00 TIP3 O +ATOM 74434 H1 TIP3 16723 21.004 -25.885 -27.508 1.00 0.00 TIP3 H +ATOM 74435 H2 TIP3 16723 20.957 -26.937 -28.589 1.00 0.00 TIP3 H +ATOM 74436 OH2 TIP3 16724 18.784 -33.822 -28.719 1.00 0.00 TIP3 O +ATOM 74437 H1 TIP3 16724 18.722 -32.873 -28.522 1.00 0.00 TIP3 H +ATOM 74438 H2 TIP3 16724 17.880 -33.991 -29.021 1.00 0.00 TIP3 H +ATOM 74439 OH2 TIP3 16725 19.039 -38.603 -20.471 1.00 0.00 TIP3 O +ATOM 74440 H1 TIP3 16725 19.406 -38.989 -21.279 1.00 0.00 TIP3 H +ATOM 74441 H2 TIP3 16725 19.374 -39.241 -19.783 1.00 0.00 TIP3 H +ATOM 74442 OH2 TIP3 16726 18.566 -25.199 -23.844 1.00 0.00 TIP3 O +ATOM 74443 H1 TIP3 16726 17.723 -24.699 -23.897 1.00 0.00 TIP3 H +ATOM 74444 H2 TIP3 16726 18.990 -24.733 -24.583 1.00 0.00 TIP3 H +ATOM 74445 OH2 TIP3 16727 26.627 -24.072 -29.502 1.00 0.00 TIP3 O +ATOM 74446 H1 TIP3 16727 25.899 -24.715 -29.339 1.00 0.00 TIP3 H +ATOM 74447 H2 TIP3 16727 27.327 -24.688 -29.783 1.00 0.00 TIP3 H +ATOM 74448 OH2 TIP3 16728 31.186 -24.275 -29.313 1.00 0.00 TIP3 O +ATOM 74449 H1 TIP3 16728 31.396 -25.122 -28.869 1.00 0.00 TIP3 H +ATOM 74450 H2 TIP3 16728 31.917 -24.184 -29.938 1.00 0.00 TIP3 H +ATOM 74451 OH2 TIP3 16729 22.016 -28.439 -29.559 1.00 0.00 TIP3 O +ATOM 74452 H1 TIP3 16729 22.272 -29.115 -28.930 1.00 0.00 TIP3 H +ATOM 74453 H2 TIP3 16729 22.787 -28.461 -30.163 1.00 0.00 TIP3 H +ATOM 74454 OH2 TIP3 16730 27.362 -27.226 -29.720 1.00 0.00 TIP3 O +ATOM 74455 H1 TIP3 16730 27.161 -27.191 -28.770 1.00 0.00 TIP3 H +ATOM 74456 H2 TIP3 16730 27.332 -28.194 -29.900 1.00 0.00 TIP3 H +ATOM 74457 OH2 TIP3 16731 23.291 -30.323 -27.069 1.00 0.00 TIP3 O +ATOM 74458 H1 TIP3 16731 23.006 -30.922 -26.366 1.00 0.00 TIP3 H +ATOM 74459 H2 TIP3 16731 23.690 -30.955 -27.723 1.00 0.00 TIP3 H +ATOM 74460 OH2 TIP3 16732 24.307 -32.098 -28.884 1.00 0.00 TIP3 O +ATOM 74461 H1 TIP3 16732 24.171 -32.177 -29.851 1.00 0.00 TIP3 H +ATOM 74462 H2 TIP3 16732 25.287 -32.121 -28.799 1.00 0.00 TIP3 H +ATOM 74463 OH2 TIP3 16733 33.630 -29.832 -29.502 1.00 0.00 TIP3 O +ATOM 74464 H1 TIP3 16733 33.368 -30.147 -30.386 1.00 0.00 TIP3 H +ATOM 74465 H2 TIP3 16733 33.665 -28.851 -29.651 1.00 0.00 TIP3 H +ATOM 74466 OH2 TIP3 16734 24.129 -21.429 -27.793 1.00 0.00 TIP3 O +ATOM 74467 H1 TIP3 16734 25.097 -21.372 -27.731 1.00 0.00 TIP3 H +ATOM 74468 H2 TIP3 16734 23.991 -20.871 -28.568 1.00 0.00 TIP3 H +ATOM 74469 OH2 TIP3 16735 17.707 -27.109 -28.226 1.00 0.00 TIP3 O +ATOM 74470 H1 TIP3 16735 18.586 -26.677 -28.190 1.00 0.00 TIP3 H +ATOM 74471 H2 TIP3 16735 17.720 -27.458 -29.142 1.00 0.00 TIP3 H +ATOM 74472 OH2 TIP3 16736 16.205 -21.313 -22.622 1.00 0.00 TIP3 O +ATOM 74473 H1 TIP3 16736 15.926 -21.617 -23.518 1.00 0.00 TIP3 H +ATOM 74474 H2 TIP3 16736 16.855 -22.045 -22.554 1.00 0.00 TIP3 H +ATOM 74475 OH2 TIP3 16737 17.465 -23.371 -21.412 1.00 0.00 TIP3 O +ATOM 74476 H1 TIP3 16737 16.946 -24.175 -21.296 1.00 0.00 TIP3 H +ATOM 74477 H2 TIP3 16737 17.407 -22.980 -20.528 1.00 0.00 TIP3 H +ATOM 74478 OH2 TIP3 16738 34.125 -28.857 -25.469 1.00 0.00 TIP3 O +ATOM 74479 H1 TIP3 16738 35.038 -28.524 -25.365 1.00 0.00 TIP3 H +ATOM 74480 H2 TIP3 16738 34.151 -29.616 -24.846 1.00 0.00 TIP3 H +ATOM 74481 OH2 TIP3 16739 34.452 -30.729 -23.589 1.00 0.00 TIP3 O +ATOM 74482 H1 TIP3 16739 33.765 -31.337 -23.227 1.00 0.00 TIP3 H +ATOM 74483 H2 TIP3 16739 35.114 -30.691 -22.873 1.00 0.00 TIP3 H +ATOM 74484 OH2 TIP3 16740 34.811 -30.981 -27.245 1.00 0.00 TIP3 O +ATOM 74485 H1 TIP3 16740 34.223 -30.678 -27.977 1.00 0.00 TIP3 H +ATOM 74486 H2 TIP3 16740 34.702 -30.248 -26.610 1.00 0.00 TIP3 H +ATOM 74487 OH2 TIP3 16741 33.246 -33.795 -28.761 1.00 0.00 TIP3 O +ATOM 74488 H1 TIP3 16741 33.230 -33.107 -29.444 1.00 0.00 TIP3 H +ATOM 74489 H2 TIP3 16741 32.980 -34.595 -29.254 1.00 0.00 TIP3 H +ATOM 74490 OH2 TIP3 16742 32.394 -32.380 -22.973 1.00 0.00 TIP3 O +ATOM 74491 H1 TIP3 16742 32.180 -33.314 -23.129 1.00 0.00 TIP3 H +ATOM 74492 H2 TIP3 16742 31.914 -32.176 -22.142 1.00 0.00 TIP3 H +ATOM 74493 OH2 TIP3 16743 32.489 -36.380 -29.639 1.00 0.00 TIP3 O +ATOM 74494 H1 TIP3 16743 32.997 -36.759 -28.901 1.00 0.00 TIP3 H +ATOM 74495 H2 TIP3 16743 31.576 -36.704 -29.478 1.00 0.00 TIP3 H +ATOM 74496 OH2 TIP3 16744 32.021 -34.677 -24.674 1.00 0.00 TIP3 O +ATOM 74497 H1 TIP3 16744 32.281 -35.620 -24.547 1.00 0.00 TIP3 H +ATOM 74498 H2 TIP3 16744 32.861 -34.321 -24.990 1.00 0.00 TIP3 H +ATOM 74499 OH2 TIP3 16745 32.685 -37.488 -24.592 1.00 0.00 TIP3 O +ATOM 74500 H1 TIP3 16745 32.904 -37.971 -23.765 1.00 0.00 TIP3 H +ATOM 74501 H2 TIP3 16745 32.128 -38.148 -25.065 1.00 0.00 TIP3 H +ATOM 74502 OH2 TIP3 16746 34.505 -37.402 -27.940 1.00 0.00 TIP3 O +ATOM 74503 H1 TIP3 16746 34.843 -38.166 -28.454 1.00 0.00 TIP3 H +ATOM 74504 H2 TIP3 16746 35.228 -36.760 -27.877 1.00 0.00 TIP3 H +ATOM 74505 OH2 TIP3 16747 16.787 -37.298 -24.766 1.00 0.00 TIP3 O +ATOM 74506 H1 TIP3 16747 15.868 -37.241 -25.073 1.00 0.00 TIP3 H +ATOM 74507 H2 TIP3 16747 17.284 -36.967 -25.544 1.00 0.00 TIP3 H +ATOM 74508 OH2 TIP3 16748 31.585 -22.544 -22.838 1.00 0.00 TIP3 O +ATOM 74509 H1 TIP3 16748 32.190 -22.668 -23.598 1.00 0.00 TIP3 H +ATOM 74510 H2 TIP3 16748 32.041 -21.861 -22.332 1.00 0.00 TIP3 H +ATOM 74511 OH2 TIP3 16749 33.753 -38.500 -22.227 1.00 0.00 TIP3 O +ATOM 74512 H1 TIP3 16749 34.387 -39.146 -22.558 1.00 0.00 TIP3 H +ATOM 74513 H2 TIP3 16749 34.284 -37.675 -22.195 1.00 0.00 TIP3 H +ATOM 74514 OH2 TIP3 16750 19.323 -39.283 -22.943 1.00 0.00 TIP3 O +ATOM 74515 H1 TIP3 16750 18.450 -39.440 -23.318 1.00 0.00 TIP3 H +ATOM 74516 H2 TIP3 16750 19.752 -40.145 -22.848 1.00 0.00 TIP3 H +ATOM 74517 OH2 TIP3 16751 18.430 -38.526 -26.704 1.00 0.00 TIP3 O +ATOM 74518 H1 TIP3 16751 18.521 -38.542 -27.671 1.00 0.00 TIP3 H +ATOM 74519 H2 TIP3 16751 17.490 -38.642 -26.549 1.00 0.00 TIP3 H +ATOM 74520 OH2 TIP3 16752 23.740 -39.017 -23.040 1.00 0.00 TIP3 O +ATOM 74521 H1 TIP3 16752 24.679 -38.818 -23.046 1.00 0.00 TIP3 H +ATOM 74522 H2 TIP3 16752 23.609 -39.316 -22.141 1.00 0.00 TIP3 H +ATOM 74523 OH2 TIP3 16753 30.760 -39.142 -25.591 1.00 0.00 TIP3 O +ATOM 74524 H1 TIP3 16753 29.940 -38.642 -25.745 1.00 0.00 TIP3 H +ATOM 74525 H2 TIP3 16753 30.441 -40.057 -25.494 1.00 0.00 TIP3 H +ATOM 74526 OH2 TIP3 16754 18.828 -23.666 -26.649 1.00 0.00 TIP3 O +ATOM 74527 H1 TIP3 16754 17.885 -23.835 -26.863 1.00 0.00 TIP3 H +ATOM 74528 H2 TIP3 16754 18.559 -22.891 -26.114 1.00 0.00 TIP3 H +ATOM 74529 OH2 TIP3 16755 19.901 -37.478 -28.637 1.00 0.00 TIP3 O +ATOM 74530 H1 TIP3 16755 20.504 -38.098 -29.078 1.00 0.00 TIP3 H +ATOM 74531 H2 TIP3 16755 20.425 -37.222 -27.845 1.00 0.00 TIP3 H +ATOM 74532 OH2 TIP3 16756 24.705 -37.199 -25.903 1.00 0.00 TIP3 O +ATOM 74533 H1 TIP3 16756 25.289 -37.819 -25.440 1.00 0.00 TIP3 H +ATOM 74534 H2 TIP3 16756 24.991 -36.348 -25.518 1.00 0.00 TIP3 H +ATOM 74535 OH2 TIP3 16757 26.859 -22.161 -27.630 1.00 0.00 TIP3 O +ATOM 74536 H1 TIP3 16757 27.794 -22.006 -27.847 1.00 0.00 TIP3 H +ATOM 74537 H2 TIP3 16757 26.635 -22.727 -28.397 1.00 0.00 TIP3 H +ATOM 74538 OH2 TIP3 16758 33.495 -22.693 -24.869 1.00 0.00 TIP3 O +ATOM 74539 H1 TIP3 16758 33.374 -23.477 -25.455 1.00 0.00 TIP3 H +ATOM 74540 H2 TIP3 16758 33.486 -21.957 -25.517 1.00 0.00 TIP3 H +ATOM 74541 OH2 TIP3 16759 20.201 -22.144 -28.862 1.00 0.00 TIP3 O +ATOM 74542 H1 TIP3 16759 19.491 -22.274 -28.207 1.00 0.00 TIP3 H +ATOM 74543 H2 TIP3 16759 20.524 -23.062 -28.856 1.00 0.00 TIP3 H +ATOM 74544 OH2 TIP3 16760 35.952 -33.139 -23.757 1.00 0.00 TIP3 O +ATOM 74545 H1 TIP3 16760 35.603 -32.251 -23.897 1.00 0.00 TIP3 H +ATOM 74546 H2 TIP3 16760 35.425 -33.676 -24.362 1.00 0.00 TIP3 H +ATOM 74547 OH2 TIP3 16761 36.717 -30.860 -21.643 1.00 0.00 TIP3 O +ATOM 74548 H1 TIP3 16761 37.004 -31.675 -21.206 1.00 0.00 TIP3 H +ATOM 74549 H2 TIP3 16761 37.427 -30.791 -22.299 1.00 0.00 TIP3 H +ATOM 74550 OH2 TIP3 16762 36.742 -27.685 -25.454 1.00 0.00 TIP3 O +ATOM 74551 H1 TIP3 16762 36.449 -27.301 -26.297 1.00 0.00 TIP3 H +ATOM 74552 H2 TIP3 16762 36.877 -26.873 -24.922 1.00 0.00 TIP3 H +ATOM 74553 OH2 TIP3 16763 39.878 -30.843 -24.960 1.00 0.00 TIP3 O +ATOM 74554 H1 TIP3 16763 39.559 -30.043 -25.404 1.00 0.00 TIP3 H +ATOM 74555 H2 TIP3 16763 39.178 -31.483 -25.064 1.00 0.00 TIP3 H +ATOM 74556 OH2 TIP3 16764 38.636 -23.039 -23.051 1.00 0.00 TIP3 O +ATOM 74557 H1 TIP3 16764 39.144 -23.435 -22.311 1.00 0.00 TIP3 H +ATOM 74558 H2 TIP3 16764 37.830 -23.572 -23.081 1.00 0.00 TIP3 H +ATOM 74559 OH2 TIP3 16765 35.357 -36.332 -22.243 1.00 0.00 TIP3 O +ATOM 74560 H1 TIP3 16765 35.998 -36.400 -21.509 1.00 0.00 TIP3 H +ATOM 74561 H2 TIP3 16765 35.841 -36.728 -22.992 1.00 0.00 TIP3 H +ATOM 74562 OH2 TIP3 16766 36.633 -35.638 -26.859 1.00 0.00 TIP3 O +ATOM 74563 H1 TIP3 16766 37.165 -35.016 -27.382 1.00 0.00 TIP3 H +ATOM 74564 H2 TIP3 16766 35.980 -35.012 -26.477 1.00 0.00 TIP3 H +ATOM 74565 OH2 TIP3 16767 38.408 -34.421 -23.430 1.00 0.00 TIP3 O +ATOM 74566 H1 TIP3 16767 37.442 -34.412 -23.427 1.00 0.00 TIP3 H +ATOM 74567 H2 TIP3 16767 38.675 -35.345 -23.303 1.00 0.00 TIP3 H +ATOM 74568 OH2 TIP3 16768 -40.718 -37.338 -23.579 1.00 0.00 TIP3 O +ATOM 74569 H1 TIP3 16768 -40.840 -38.291 -23.428 1.00 0.00 TIP3 H +ATOM 74570 H2 TIP3 16768 -39.803 -37.274 -23.889 1.00 0.00 TIP3 H +ATOM 74571 OH2 TIP3 16769 37.388 -31.076 -28.181 1.00 0.00 TIP3 O +ATOM 74572 H1 TIP3 16769 37.934 -30.395 -27.744 1.00 0.00 TIP3 H +ATOM 74573 H2 TIP3 16769 36.469 -30.792 -27.979 1.00 0.00 TIP3 H +ATOM 74574 OH2 TIP3 16770 38.756 -29.130 -26.757 1.00 0.00 TIP3 O +ATOM 74575 H1 TIP3 16770 38.086 -28.788 -26.131 1.00 0.00 TIP3 H +ATOM 74576 H2 TIP3 16770 39.247 -28.317 -26.927 1.00 0.00 TIP3 H +ATOM 74577 OH2 TIP3 16771 39.103 -26.532 -27.850 1.00 0.00 TIP3 O +ATOM 74578 H1 TIP3 16771 39.733 -25.892 -27.470 1.00 0.00 TIP3 H +ATOM 74579 H2 TIP3 16771 39.743 -26.969 -28.445 1.00 0.00 TIP3 H +ATOM 74580 OH2 TIP3 16772 37.597 -33.886 -28.702 1.00 0.00 TIP3 O +ATOM 74581 H1 TIP3 16772 37.661 -32.927 -28.500 1.00 0.00 TIP3 H +ATOM 74582 H2 TIP3 16772 36.691 -33.979 -29.010 1.00 0.00 TIP3 H +ATOM 74583 OH2 TIP3 16773 38.570 -38.583 -20.060 1.00 0.00 TIP3 O +ATOM 74584 H1 TIP3 16773 38.339 -38.792 -20.991 1.00 0.00 TIP3 H +ATOM 74585 H2 TIP3 16773 38.135 -39.320 -19.587 1.00 0.00 TIP3 H +ATOM 74586 OH2 TIP3 16774 37.288 -25.279 -23.888 1.00 0.00 TIP3 O +ATOM 74587 H1 TIP3 16774 36.538 -24.671 -23.939 1.00 0.00 TIP3 H +ATOM 74588 H2 TIP3 16774 37.903 -24.796 -24.471 1.00 0.00 TIP3 H +ATOM 74589 OH2 TIP3 16775 36.486 -26.827 -28.350 1.00 0.00 TIP3 O +ATOM 74590 H1 TIP3 16775 37.448 -26.762 -28.140 1.00 0.00 TIP3 H +ATOM 74591 H2 TIP3 16775 36.526 -27.478 -29.087 1.00 0.00 TIP3 H +ATOM 74592 OH2 TIP3 16776 35.407 -21.508 -23.441 1.00 0.00 TIP3 O +ATOM 74593 H1 TIP3 16776 34.657 -21.947 -23.894 1.00 0.00 TIP3 H +ATOM 74594 H2 TIP3 16776 35.632 -22.138 -22.737 1.00 0.00 TIP3 H +ATOM 74595 OH2 TIP3 16777 36.156 -23.362 -21.519 1.00 0.00 TIP3 O +ATOM 74596 H1 TIP3 16777 35.810 -24.242 -21.336 1.00 0.00 TIP3 H +ATOM 74597 H2 TIP3 16777 36.427 -23.003 -20.673 1.00 0.00 TIP3 H +ATOM 74598 OH2 TIP3 16778 36.855 -36.589 -19.960 1.00 0.00 TIP3 O +ATOM 74599 H1 TIP3 16778 37.323 -37.447 -19.809 1.00 0.00 TIP3 H +ATOM 74600 H2 TIP3 16778 37.571 -36.019 -19.685 1.00 0.00 TIP3 H +ATOM 74601 OH2 TIP3 16779 35.621 -37.331 -24.807 1.00 0.00 TIP3 O +ATOM 74602 H1 TIP3 16779 34.698 -37.201 -25.058 1.00 0.00 TIP3 H +ATOM 74603 H2 TIP3 16779 36.110 -36.920 -25.545 1.00 0.00 TIP3 H +ATOM 74604 OH2 TIP3 16780 38.025 -39.351 -22.620 1.00 0.00 TIP3 O +ATOM 74605 H1 TIP3 16780 37.316 -39.541 -23.250 1.00 0.00 TIP3 H +ATOM 74606 H2 TIP3 16780 38.638 -40.097 -22.664 1.00 0.00 TIP3 H +ATOM 74607 OH2 TIP3 16781 37.256 -38.477 -26.644 1.00 0.00 TIP3 O +ATOM 74608 H1 TIP3 16781 37.382 -38.639 -27.581 1.00 0.00 TIP3 H +ATOM 74609 H2 TIP3 16781 36.334 -38.723 -26.462 1.00 0.00 TIP3 H +ATOM 74610 OH2 TIP3 16782 36.814 -23.513 -25.930 1.00 0.00 TIP3 O +ATOM 74611 H1 TIP3 16782 36.158 -23.515 -26.649 1.00 0.00 TIP3 H +ATOM 74612 H2 TIP3 16782 36.900 -22.554 -25.795 1.00 0.00 TIP3 H +ATOM 74613 OH2 TIP3 16783 38.880 -37.496 -28.574 1.00 0.00 TIP3 O +ATOM 74614 H1 TIP3 16783 39.518 -38.134 -28.902 1.00 0.00 TIP3 H +ATOM 74615 H2 TIP3 16783 39.347 -37.160 -27.777 1.00 0.00 TIP3 H +ATOM 74616 OH2 TIP3 16784 38.493 -22.624 -29.037 1.00 0.00 TIP3 O +ATOM 74617 H1 TIP3 16784 38.326 -22.166 -28.195 1.00 0.00 TIP3 H +ATOM 74618 H2 TIP3 16784 39.400 -22.929 -28.917 1.00 0.00 TIP3 H +ATOM 74619 OH2 TIP3 16785 -28.099 -11.198 -22.944 1.00 0.00 TIP3 O +ATOM 74620 H1 TIP3 16785 -28.267 -10.251 -22.733 1.00 0.00 TIP3 H +ATOM 74621 H2 TIP3 16785 -28.952 -11.446 -23.332 1.00 0.00 TIP3 H +ATOM 74622 OH2 TIP3 16786 -39.299 -14.329 -23.893 1.00 0.00 TIP3 O +ATOM 74623 H1 TIP3 16786 -39.686 -13.443 -23.792 1.00 0.00 TIP3 H +ATOM 74624 H2 TIP3 16786 -40.071 -14.837 -24.166 1.00 0.00 TIP3 H +ATOM 74625 OH2 TIP3 16787 -38.691 -11.953 -21.696 1.00 0.00 TIP3 O +ATOM 74626 H1 TIP3 16787 -38.576 -12.751 -21.149 1.00 0.00 TIP3 H +ATOM 74627 H2 TIP3 16787 -37.960 -12.017 -22.305 1.00 0.00 TIP3 H +ATOM 74628 OH2 TIP3 16788 -34.614 -17.033 -21.387 1.00 0.00 TIP3 O +ATOM 74629 H1 TIP3 16788 -34.732 -16.146 -21.779 1.00 0.00 TIP3 H +ATOM 74630 H2 TIP3 16788 -35.129 -17.566 -22.028 1.00 0.00 TIP3 H +ATOM 74631 OH2 TIP3 16789 -26.897 -16.926 -22.931 1.00 0.00 TIP3 O +ATOM 74632 H1 TIP3 16789 -26.270 -17.225 -22.262 1.00 0.00 TIP3 H +ATOM 74633 H2 TIP3 16789 -26.404 -16.354 -23.535 1.00 0.00 TIP3 H +ATOM 74634 OH2 TIP3 16790 -28.425 -8.609 -23.776 1.00 0.00 TIP3 O +ATOM 74635 H1 TIP3 16790 -28.742 -8.875 -24.644 1.00 0.00 TIP3 H +ATOM 74636 H2 TIP3 16790 -28.764 -7.694 -23.668 1.00 0.00 TIP3 H +ATOM 74637 OH2 TIP3 16791 -38.642 -8.829 -25.518 1.00 0.00 TIP3 O +ATOM 74638 H1 TIP3 16791 -39.005 -8.445 -26.307 1.00 0.00 TIP3 H +ATOM 74639 H2 TIP3 16791 -38.614 -8.059 -24.907 1.00 0.00 TIP3 H +ATOM 74640 OH2 TIP3 16792 -26.899 -5.270 -22.108 1.00 0.00 TIP3 O +ATOM 74641 H1 TIP3 16792 -26.521 -6.041 -22.571 1.00 0.00 TIP3 H +ATOM 74642 H2 TIP3 16792 -26.387 -4.529 -22.499 1.00 0.00 TIP3 H +ATOM 74643 OH2 TIP3 16793 -25.574 -7.483 -23.591 1.00 0.00 TIP3 O +ATOM 74644 H1 TIP3 16793 -26.011 -8.119 -24.180 1.00 0.00 TIP3 H +ATOM 74645 H2 TIP3 16793 -25.669 -7.919 -22.735 1.00 0.00 TIP3 H +ATOM 74646 OH2 TIP3 16794 -29.486 -11.954 -25.360 1.00 0.00 TIP3 O +ATOM 74647 H1 TIP3 16794 -30.211 -11.377 -25.658 1.00 0.00 TIP3 H +ATOM 74648 H2 TIP3 16794 -28.807 -11.793 -26.027 1.00 0.00 TIP3 H +ATOM 74649 OH2 TIP3 16795 -29.406 -13.374 -28.364 1.00 0.00 TIP3 O +ATOM 74650 H1 TIP3 16795 -28.735 -13.390 -27.663 1.00 0.00 TIP3 H +ATOM 74651 H2 TIP3 16795 -29.146 -14.164 -28.853 1.00 0.00 TIP3 H +ATOM 74652 OH2 TIP3 16796 -26.025 -11.827 -24.446 1.00 0.00 TIP3 O +ATOM 74653 H1 TIP3 16796 -26.797 -11.550 -23.873 1.00 0.00 TIP3 H +ATOM 74654 H2 TIP3 16796 -25.594 -12.476 -23.865 1.00 0.00 TIP3 H +ATOM 74655 OH2 TIP3 16797 -27.156 -12.485 -26.806 1.00 0.00 TIP3 O +ATOM 74656 H1 TIP3 16797 -26.691 -12.288 -25.958 1.00 0.00 TIP3 H +ATOM 74657 H2 TIP3 16797 -26.710 -11.968 -27.508 1.00 0.00 TIP3 H +ATOM 74658 OH2 TIP3 16798 -29.401 -5.758 -23.368 1.00 0.00 TIP3 O +ATOM 74659 H1 TIP3 16798 -29.066 -5.618 -22.465 1.00 0.00 TIP3 H +ATOM 74660 H2 TIP3 16798 -30.118 -5.114 -23.468 1.00 0.00 TIP3 H +ATOM 74661 OH2 TIP3 16799 -23.480 -20.843 -26.864 1.00 0.00 TIP3 O +ATOM 74662 H1 TIP3 16799 -24.400 -20.713 -26.539 1.00 0.00 TIP3 H +ATOM 74663 H2 TIP3 16799 -23.282 -19.971 -27.251 1.00 0.00 TIP3 H +ATOM 74664 OH2 TIP3 16800 -35.457 -12.069 -24.994 1.00 0.00 TIP3 O +ATOM 74665 H1 TIP3 16800 -35.883 -11.310 -25.419 1.00 0.00 TIP3 H +ATOM 74666 H2 TIP3 16800 -36.116 -12.766 -25.037 1.00 0.00 TIP3 H +ATOM 74667 OH2 TIP3 16801 -22.342 -6.623 -28.126 1.00 0.00 TIP3 O +ATOM 74668 H1 TIP3 16801 -22.209 -5.662 -27.955 1.00 0.00 TIP3 H +ATOM 74669 H2 TIP3 16801 -21.407 -6.945 -28.154 1.00 0.00 TIP3 H +ATOM 74670 OH2 TIP3 16802 -30.048 -2.944 -24.820 1.00 0.00 TIP3 O +ATOM 74671 H1 TIP3 16802 -30.122 -3.029 -25.792 1.00 0.00 TIP3 H +ATOM 74672 H2 TIP3 16802 -30.006 -1.975 -24.705 1.00 0.00 TIP3 H +ATOM 74673 OH2 TIP3 16803 -36.488 -3.983 -23.147 1.00 0.00 TIP3 O +ATOM 74674 H1 TIP3 16803 -36.157 -4.250 -22.271 1.00 0.00 TIP3 H +ATOM 74675 H2 TIP3 16803 -37.295 -4.488 -23.218 1.00 0.00 TIP3 H +ATOM 74676 OH2 TIP3 16804 -26.944 -3.635 -27.879 1.00 0.00 TIP3 O +ATOM 74677 H1 TIP3 16804 -26.527 -4.419 -28.293 1.00 0.00 TIP3 H +ATOM 74678 H2 TIP3 16804 -26.932 -3.891 -26.932 1.00 0.00 TIP3 H +ATOM 74679 OH2 TIP3 16805 -27.273 -3.791 -25.097 1.00 0.00 TIP3 O +ATOM 74680 H1 TIP3 16805 -28.226 -3.657 -24.919 1.00 0.00 TIP3 H +ATOM 74681 H2 TIP3 16805 -27.064 -4.533 -24.504 1.00 0.00 TIP3 H +ATOM 74682 OH2 TIP3 16806 -25.646 -11.595 -28.826 1.00 0.00 TIP3 O +ATOM 74683 H1 TIP3 16806 -25.836 -11.708 -29.789 1.00 0.00 TIP3 H +ATOM 74684 H2 TIP3 16806 -24.887 -10.995 -28.899 1.00 0.00 TIP3 H +ATOM 74685 OH2 TIP3 16807 -30.136 -17.626 -28.415 1.00 0.00 TIP3 O +ATOM 74686 H1 TIP3 16807 -30.492 -17.619 -27.509 1.00 0.00 TIP3 H +ATOM 74687 H2 TIP3 16807 -30.557 -18.453 -28.717 1.00 0.00 TIP3 H +ATOM 74688 OH2 TIP3 16808 -28.801 -14.240 -24.184 1.00 0.00 TIP3 O +ATOM 74689 H1 TIP3 16808 -29.231 -13.419 -24.513 1.00 0.00 TIP3 H +ATOM 74690 H2 TIP3 16808 -28.196 -14.450 -24.912 1.00 0.00 TIP3 H +ATOM 74691 OH2 TIP3 16809 -27.841 -14.758 -21.383 1.00 0.00 TIP3 O +ATOM 74692 H1 TIP3 16809 -28.190 -14.243 -22.133 1.00 0.00 TIP3 H +ATOM 74693 H2 TIP3 16809 -27.676 -15.608 -21.831 1.00 0.00 TIP3 H +ATOM 74694 OH2 TIP3 16810 -33.411 -17.210 -29.301 1.00 0.00 TIP3 O +ATOM 74695 H1 TIP3 16810 -33.901 -17.655 -28.579 1.00 0.00 TIP3 H +ATOM 74696 H2 TIP3 16810 -34.173 -16.881 -29.799 1.00 0.00 TIP3 H +ATOM 74697 OH2 TIP3 16811 -39.923 -17.040 -21.803 1.00 0.00 TIP3 O +ATOM 74698 H1 TIP3 16811 -39.157 -17.339 -21.298 1.00 0.00 TIP3 H +ATOM 74699 H2 TIP3 16811 -39.924 -17.621 -22.574 1.00 0.00 TIP3 H +ATOM 74700 OH2 TIP3 16812 -38.793 -16.626 -26.729 1.00 0.00 TIP3 O +ATOM 74701 H1 TIP3 16812 -38.257 -16.125 -27.378 1.00 0.00 TIP3 H +ATOM 74702 H2 TIP3 16812 -39.518 -16.053 -26.510 1.00 0.00 TIP3 H +ATOM 74703 OH2 TIP3 16813 -31.773 -17.291 -21.998 1.00 0.00 TIP3 O +ATOM 74704 H1 TIP3 16813 -32.711 -17.158 -21.746 1.00 0.00 TIP3 H +ATOM 74705 H2 TIP3 16813 -31.323 -17.333 -21.146 1.00 0.00 TIP3 H +ATOM 74706 OH2 TIP3 16814 -36.917 -15.667 -23.225 1.00 0.00 TIP3 O +ATOM 74707 H1 TIP3 16814 -37.852 -15.408 -23.376 1.00 0.00 TIP3 H +ATOM 74708 H2 TIP3 16814 -36.823 -16.561 -23.559 1.00 0.00 TIP3 H +ATOM 74709 OH2 TIP3 16815 -33.391 -15.654 -25.501 1.00 0.00 TIP3 O +ATOM 74710 H1 TIP3 16815 -32.447 -15.502 -25.326 1.00 0.00 TIP3 H +ATOM 74711 H2 TIP3 16815 -33.655 -14.913 -26.069 1.00 0.00 TIP3 H +ATOM 74712 OH2 TIP3 16816 -34.682 -14.435 -27.920 1.00 0.00 TIP3 O +ATOM 74713 H1 TIP3 16816 -35.202 -14.870 -28.617 1.00 0.00 TIP3 H +ATOM 74714 H2 TIP3 16816 -33.865 -14.210 -28.389 1.00 0.00 TIP3 H +ATOM 74715 OH2 TIP3 16817 -30.690 -14.689 -20.154 1.00 0.00 TIP3 O +ATOM 74716 H1 TIP3 16817 -29.868 -14.945 -20.586 1.00 0.00 TIP3 H +ATOM 74717 H2 TIP3 16817 -30.546 -14.887 -19.236 1.00 0.00 TIP3 H +ATOM 74718 OH2 TIP3 16818 -35.436 -18.378 -23.569 1.00 0.00 TIP3 O +ATOM 74719 H1 TIP3 16818 -35.896 -19.232 -23.708 1.00 0.00 TIP3 H +ATOM 74720 H2 TIP3 16818 -34.766 -18.358 -24.256 1.00 0.00 TIP3 H +ATOM 74721 OH2 TIP3 16819 -31.332 -9.931 -26.003 1.00 0.00 TIP3 O +ATOM 74722 H1 TIP3 16819 -32.137 -10.394 -26.338 1.00 0.00 TIP3 H +ATOM 74723 H2 TIP3 16819 -31.545 -9.853 -25.060 1.00 0.00 TIP3 H +ATOM 74724 OH2 TIP3 16820 -27.579 -16.628 -28.298 1.00 0.00 TIP3 O +ATOM 74725 H1 TIP3 16820 -28.459 -16.913 -27.955 1.00 0.00 TIP3 H +ATOM 74726 H2 TIP3 16820 -27.121 -16.395 -27.460 1.00 0.00 TIP3 H +ATOM 74727 OH2 TIP3 16821 -26.916 -14.953 -26.080 1.00 0.00 TIP3 O +ATOM 74728 H1 TIP3 16821 -26.098 -15.424 -25.812 1.00 0.00 TIP3 H +ATOM 74729 H2 TIP3 16821 -26.695 -14.305 -26.761 1.00 0.00 TIP3 H +ATOM 74730 OH2 TIP3 16822 -29.236 -8.438 -26.922 1.00 0.00 TIP3 O +ATOM 74731 H1 TIP3 16822 -29.584 -7.580 -26.598 1.00 0.00 TIP3 H +ATOM 74732 H2 TIP3 16822 -29.964 -9.062 -26.708 1.00 0.00 TIP3 H +ATOM 74733 OH2 TIP3 16823 -21.775 -15.029 -26.374 1.00 0.00 TIP3 O +ATOM 74734 H1 TIP3 16823 -22.164 -15.426 -27.180 1.00 0.00 TIP3 H +ATOM 74735 H2 TIP3 16823 -21.551 -14.121 -26.688 1.00 0.00 TIP3 H +ATOM 74736 OH2 TIP3 16824 -23.641 -6.190 -25.921 1.00 0.00 TIP3 O +ATOM 74737 H1 TIP3 16824 -23.984 -7.026 -25.582 1.00 0.00 TIP3 H +ATOM 74738 H2 TIP3 16824 -23.236 -6.453 -26.763 1.00 0.00 TIP3 H +ATOM 74739 OH2 TIP3 16825 -38.129 -12.202 -28.199 1.00 0.00 TIP3 O +ATOM 74740 H1 TIP3 16825 -37.504 -11.557 -27.801 1.00 0.00 TIP3 H +ATOM 74741 H2 TIP3 16825 -38.971 -11.878 -27.877 1.00 0.00 TIP3 H +ATOM 74742 OH2 TIP3 16826 -26.047 -8.096 -28.146 1.00 0.00 TIP3 O +ATOM 74743 H1 TIP3 16826 -25.825 -8.581 -27.321 1.00 0.00 TIP3 H +ATOM 74744 H2 TIP3 16826 -27.004 -8.278 -28.114 1.00 0.00 TIP3 H +ATOM 74745 OH2 TIP3 16827 -21.672 -3.805 -27.968 1.00 0.00 TIP3 O +ATOM 74746 H1 TIP3 16827 -20.965 -3.125 -28.062 1.00 0.00 TIP3 H +ATOM 74747 H2 TIP3 16827 -22.353 -3.199 -27.566 1.00 0.00 TIP3 H +ATOM 74748 OH2 TIP3 16828 -25.348 -9.524 -25.915 1.00 0.00 TIP3 O +ATOM 74749 H1 TIP3 16828 -25.578 -10.270 -25.325 1.00 0.00 TIP3 H +ATOM 74750 H2 TIP3 16828 -24.389 -9.454 -25.764 1.00 0.00 TIP3 H +ATOM 74751 OH2 TIP3 16829 -32.013 -7.013 -29.646 1.00 0.00 TIP3 O +ATOM 74752 H1 TIP3 16829 -31.864 -7.786 -30.211 1.00 0.00 TIP3 H +ATOM 74753 H2 TIP3 16829 -32.455 -7.450 -28.886 1.00 0.00 TIP3 H +ATOM 74754 OH2 TIP3 16830 -33.236 -7.518 -27.163 1.00 0.00 TIP3 O +ATOM 74755 H1 TIP3 16830 -32.907 -8.000 -26.393 1.00 0.00 TIP3 H +ATOM 74756 H2 TIP3 16830 -33.158 -6.580 -26.863 1.00 0.00 TIP3 H +ATOM 74757 OH2 TIP3 16831 -36.704 -10.272 -26.744 1.00 0.00 TIP3 O +ATOM 74758 H1 TIP3 16831 -37.386 -9.905 -26.136 1.00 0.00 TIP3 H +ATOM 74759 H2 TIP3 16831 -36.225 -9.467 -27.012 1.00 0.00 TIP3 H +ATOM 74760 OH2 TIP3 16832 -28.551 -17.875 -25.122 1.00 0.00 TIP3 O +ATOM 74761 H1 TIP3 16832 -28.160 -17.702 -25.982 1.00 0.00 TIP3 H +ATOM 74762 H2 TIP3 16832 -27.746 -17.759 -24.591 1.00 0.00 TIP3 H +ATOM 74763 OH2 TIP3 16833 -30.448 -5.899 -26.578 1.00 0.00 TIP3 O +ATOM 74764 H1 TIP3 16833 -31.222 -5.325 -26.389 1.00 0.00 TIP3 H +ATOM 74765 H2 TIP3 16833 -29.870 -5.258 -27.029 1.00 0.00 TIP3 H +ATOM 74766 OH2 TIP3 16834 -30.875 -16.289 -24.484 1.00 0.00 TIP3 O +ATOM 74767 H1 TIP3 16834 -30.100 -15.698 -24.411 1.00 0.00 TIP3 H +ATOM 74768 H2 TIP3 16834 -31.137 -16.424 -23.555 1.00 0.00 TIP3 H +ATOM 74769 OH2 TIP3 16835 -30.065 -19.298 -23.572 1.00 0.00 TIP3 O +ATOM 74770 H1 TIP3 16835 -30.337 -18.628 -22.912 1.00 0.00 TIP3 H +ATOM 74771 H2 TIP3 16835 -29.426 -18.722 -24.073 1.00 0.00 TIP3 H +ATOM 74772 OH2 TIP3 16836 -33.023 -4.860 -26.409 1.00 0.00 TIP3 O +ATOM 74773 H1 TIP3 16836 -32.880 -4.073 -26.995 1.00 0.00 TIP3 H +ATOM 74774 H2 TIP3 16836 -33.306 -4.401 -25.601 1.00 0.00 TIP3 H +ATOM 74775 OH2 TIP3 16837 -34.322 -18.143 -26.590 1.00 0.00 TIP3 O +ATOM 74776 H1 TIP3 16837 -34.357 -17.179 -26.437 1.00 0.00 TIP3 H +ATOM 74777 H2 TIP3 16837 -33.355 -18.285 -26.561 1.00 0.00 TIP3 H +ATOM 74778 OH2 TIP3 16838 -25.418 -13.754 -20.597 1.00 0.00 TIP3 O +ATOM 74779 H1 TIP3 16838 -26.368 -13.980 -20.694 1.00 0.00 TIP3 H +ATOM 74780 H2 TIP3 16838 -25.232 -14.331 -19.833 1.00 0.00 TIP3 H +ATOM 74781 OH2 TIP3 16839 -36.122 -7.633 -27.895 1.00 0.00 TIP3 O +ATOM 74782 H1 TIP3 16839 -35.440 -7.077 -27.497 1.00 0.00 TIP3 H +ATOM 74783 H2 TIP3 16839 -35.564 -8.131 -28.513 1.00 0.00 TIP3 H +ATOM 74784 OH2 TIP3 16840 -37.837 -15.037 -28.688 1.00 0.00 TIP3 O +ATOM 74785 H1 TIP3 16840 -37.796 -14.088 -28.477 1.00 0.00 TIP3 H +ATOM 74786 H2 TIP3 16840 -38.712 -15.176 -29.049 1.00 0.00 TIP3 H +ATOM 74787 OH2 TIP3 16841 -36.396 -20.862 -20.928 1.00 0.00 TIP3 O +ATOM 74788 H1 TIP3 16841 -37.061 -20.296 -21.357 1.00 0.00 TIP3 H +ATOM 74789 H2 TIP3 16841 -36.905 -21.196 -20.166 1.00 0.00 TIP3 H +ATOM 74790 OH2 TIP3 16842 -38.067 -6.448 -23.866 1.00 0.00 TIP3 O +ATOM 74791 H1 TIP3 16842 -38.831 -5.869 -23.789 1.00 0.00 TIP3 H +ATOM 74792 H2 TIP3 16842 -37.498 -5.903 -24.437 1.00 0.00 TIP3 H +ATOM 74793 OH2 TIP3 16843 -29.946 -5.206 -29.537 1.00 0.00 TIP3 O +ATOM 74794 H1 TIP3 16843 -30.664 -5.843 -29.339 1.00 0.00 TIP3 H +ATOM 74795 H2 TIP3 16843 -29.238 -5.817 -29.778 1.00 0.00 TIP3 H +ATOM 74796 OH2 TIP3 16844 -25.412 -5.446 -29.254 1.00 0.00 TIP3 O +ATOM 74797 H1 TIP3 16844 -25.181 -6.271 -28.795 1.00 0.00 TIP3 H +ATOM 74798 H2 TIP3 16844 -24.723 -5.283 -29.903 1.00 0.00 TIP3 H +ATOM 74799 OH2 TIP3 16845 -34.561 -9.612 -29.605 1.00 0.00 TIP3 O +ATOM 74800 H1 TIP3 16845 -34.429 -10.267 -28.902 1.00 0.00 TIP3 H +ATOM 74801 H2 TIP3 16845 -33.702 -9.671 -30.064 1.00 0.00 TIP3 H +ATOM 74802 OH2 TIP3 16846 -29.093 -8.392 -29.735 1.00 0.00 TIP3 O +ATOM 74803 H1 TIP3 16846 -29.404 -8.331 -28.818 1.00 0.00 TIP3 H +ATOM 74804 H2 TIP3 16846 -29.270 -9.349 -29.906 1.00 0.00 TIP3 H +ATOM 74805 OH2 TIP3 16847 -33.308 -11.487 -27.032 1.00 0.00 TIP3 O +ATOM 74806 H1 TIP3 16847 -33.850 -12.041 -26.435 1.00 0.00 TIP3 H +ATOM 74807 H2 TIP3 16847 -33.023 -12.147 -27.705 1.00 0.00 TIP3 H +ATOM 74808 OH2 TIP3 16848 -32.286 -13.201 -28.922 1.00 0.00 TIP3 O +ATOM 74809 H1 TIP3 16848 -32.397 -13.326 -29.876 1.00 0.00 TIP3 H +ATOM 74810 H2 TIP3 16848 -31.313 -13.252 -28.786 1.00 0.00 TIP3 H +ATOM 74811 OH2 TIP3 16849 -22.979 -10.962 -29.492 1.00 0.00 TIP3 O +ATOM 74812 H1 TIP3 16849 -23.110 -11.339 -30.389 1.00 0.00 TIP3 H +ATOM 74813 H2 TIP3 16849 -22.841 -10.012 -29.678 1.00 0.00 TIP3 H +ATOM 74814 OH2 TIP3 16850 -32.439 -2.620 -27.794 1.00 0.00 TIP3 O +ATOM 74815 H1 TIP3 16850 -31.475 -2.517 -27.764 1.00 0.00 TIP3 H +ATOM 74816 H2 TIP3 16850 -32.602 -2.044 -28.577 1.00 0.00 TIP3 H +ATOM 74817 OH2 TIP3 16851 -38.655 -7.891 -28.478 1.00 0.00 TIP3 O +ATOM 74818 H1 TIP3 16851 -37.708 -7.898 -28.190 1.00 0.00 TIP3 H +ATOM 74819 H2 TIP3 16851 -38.664 -8.645 -29.105 1.00 0.00 TIP3 H +ATOM 74820 OH2 TIP3 16852 40.334 -2.389 -23.451 1.00 0.00 TIP3 O +ATOM 74821 H1 TIP3 16852 39.541 -2.882 -23.745 1.00 0.00 TIP3 H +ATOM 74822 H2 TIP3 16852 40.593 -3.061 -22.789 1.00 0.00 TIP3 H +ATOM 74823 OH2 TIP3 16853 -38.850 -4.341 -21.659 1.00 0.00 TIP3 O +ATOM 74824 H1 TIP3 16853 -39.416 -5.137 -21.614 1.00 0.00 TIP3 H +ATOM 74825 H2 TIP3 16853 -38.970 -3.977 -20.778 1.00 0.00 TIP3 H +ATOM 74826 OH2 TIP3 16854 -22.410 -10.048 -25.506 1.00 0.00 TIP3 O +ATOM 74827 H1 TIP3 16854 -21.549 -9.612 -25.363 1.00 0.00 TIP3 H +ATOM 74828 H2 TIP3 16854 -22.382 -10.741 -24.813 1.00 0.00 TIP3 H +ATOM 74829 OH2 TIP3 16855 -22.076 -11.995 -23.641 1.00 0.00 TIP3 O +ATOM 74830 H1 TIP3 16855 -22.816 -12.439 -23.172 1.00 0.00 TIP3 H +ATOM 74831 H2 TIP3 16855 -21.439 -11.832 -22.912 1.00 0.00 TIP3 H +ATOM 74832 OH2 TIP3 16856 -21.881 -12.215 -27.227 1.00 0.00 TIP3 O +ATOM 74833 H1 TIP3 16856 -22.292 -11.789 -28.012 1.00 0.00 TIP3 H +ATOM 74834 H2 TIP3 16856 -21.828 -11.443 -26.620 1.00 0.00 TIP3 H +ATOM 74835 OH2 TIP3 16857 -23.354 -14.907 -28.843 1.00 0.00 TIP3 O +ATOM 74836 H1 TIP3 16857 -23.277 -14.324 -29.607 1.00 0.00 TIP3 H +ATOM 74837 H2 TIP3 16857 -23.563 -15.769 -29.286 1.00 0.00 TIP3 H +ATOM 74838 OH2 TIP3 16858 -24.219 -13.438 -23.064 1.00 0.00 TIP3 O +ATOM 74839 H1 TIP3 16858 -24.384 -14.398 -23.118 1.00 0.00 TIP3 H +ATOM 74840 H2 TIP3 16858 -24.588 -13.263 -22.171 1.00 0.00 TIP3 H +ATOM 74841 OH2 TIP3 16859 -24.121 -17.417 -29.594 1.00 0.00 TIP3 O +ATOM 74842 H1 TIP3 16859 -23.512 -17.879 -28.974 1.00 0.00 TIP3 H +ATOM 74843 H2 TIP3 16859 -24.962 -17.833 -29.369 1.00 0.00 TIP3 H +ATOM 74844 OH2 TIP3 16860 -24.441 -15.726 -24.497 1.00 0.00 TIP3 O +ATOM 74845 H1 TIP3 16860 -24.472 -16.714 -24.530 1.00 0.00 TIP3 H +ATOM 74846 H2 TIP3 16860 -23.573 -15.650 -24.883 1.00 0.00 TIP3 H +ATOM 74847 OH2 TIP3 16861 -23.601 -18.776 -24.502 1.00 0.00 TIP3 O +ATOM 74848 H1 TIP3 16861 -23.690 -19.207 -23.654 1.00 0.00 TIP3 H +ATOM 74849 H2 TIP3 16861 -24.395 -19.062 -25.005 1.00 0.00 TIP3 H +ATOM 74850 OH2 TIP3 16862 -37.835 -17.154 -20.294 1.00 0.00 TIP3 O +ATOM 74851 H1 TIP3 16862 -38.040 -18.047 -19.996 1.00 0.00 TIP3 H +ATOM 74852 H2 TIP3 16862 -37.841 -16.609 -19.507 1.00 0.00 TIP3 H +ATOM 74853 OH2 TIP3 16863 -22.081 -18.557 -28.008 1.00 0.00 TIP3 O +ATOM 74854 H1 TIP3 16863 -21.714 -19.301 -28.538 1.00 0.00 TIP3 H +ATOM 74855 H2 TIP3 16863 -21.315 -17.970 -27.937 1.00 0.00 TIP3 H +ATOM 74856 OH2 TIP3 16864 -39.840 -18.798 -25.938 1.00 0.00 TIP3 O +ATOM 74857 H1 TIP3 16864 -40.525 -18.577 -25.279 1.00 0.00 TIP3 H +ATOM 74858 H2 TIP3 16864 -39.236 -18.018 -25.916 1.00 0.00 TIP3 H +ATOM 74859 OH2 TIP3 16865 -24.924 -3.753 -22.926 1.00 0.00 TIP3 O +ATOM 74860 H1 TIP3 16865 -24.289 -3.870 -23.656 1.00 0.00 TIP3 H +ATOM 74861 H2 TIP3 16865 -24.532 -3.055 -22.385 1.00 0.00 TIP3 H +ATOM 74862 OH2 TIP3 16866 -29.812 -19.017 -20.716 1.00 0.00 TIP3 O +ATOM 74863 H1 TIP3 16866 -30.149 -19.673 -20.117 1.00 0.00 TIP3 H +ATOM 74864 H2 TIP3 16866 -28.987 -19.429 -21.035 1.00 0.00 TIP3 H +ATOM 74865 OH2 TIP3 16867 -37.214 -20.316 -23.298 1.00 0.00 TIP3 O +ATOM 74866 H1 TIP3 16867 -38.150 -20.563 -23.263 1.00 0.00 TIP3 H +ATOM 74867 H2 TIP3 16867 -36.835 -21.085 -22.808 1.00 0.00 TIP3 H +ATOM 74868 OH2 TIP3 16868 -38.273 -20.701 -26.753 1.00 0.00 TIP3 O +ATOM 74869 H1 TIP3 16868 -38.106 -20.181 -27.570 1.00 0.00 TIP3 H +ATOM 74870 H2 TIP3 16868 -39.003 -20.135 -26.404 1.00 0.00 TIP3 H +ATOM 74871 OH2 TIP3 16869 -27.183 -20.410 -21.262 1.00 0.00 TIP3 O +ATOM 74872 H1 TIP3 16869 -27.109 -20.303 -22.213 1.00 0.00 TIP3 H +ATOM 74873 H2 TIP3 16869 -27.483 -21.318 -21.121 1.00 0.00 TIP3 H +ATOM 74874 OH2 TIP3 16870 -25.724 -20.644 -25.458 1.00 0.00 TIP3 O +ATOM 74875 H1 TIP3 16870 -26.245 -19.881 -25.785 1.00 0.00 TIP3 H +ATOM 74876 H2 TIP3 16870 -26.367 -21.373 -25.369 1.00 0.00 TIP3 H +ATOM 74877 OH2 TIP3 16871 -38.495 -4.583 -26.096 1.00 0.00 TIP3 O +ATOM 74878 H1 TIP3 16871 -39.258 -4.661 -26.665 1.00 0.00 TIP3 H +ATOM 74879 H2 TIP3 16871 -38.593 -3.692 -25.729 1.00 0.00 TIP3 H +ATOM 74880 OH2 TIP3 16872 -35.997 -18.111 -28.588 1.00 0.00 TIP3 O +ATOM 74881 H1 TIP3 16872 -36.276 -18.975 -28.928 1.00 0.00 TIP3 H +ATOM 74882 H2 TIP3 16872 -35.842 -18.322 -27.651 1.00 0.00 TIP3 H +ATOM 74883 OH2 TIP3 16873 -31.729 -18.437 -26.045 1.00 0.00 TIP3 O +ATOM 74884 H1 TIP3 16873 -31.358 -18.979 -25.331 1.00 0.00 TIP3 H +ATOM 74885 H2 TIP3 16873 -31.550 -17.553 -25.651 1.00 0.00 TIP3 H +ATOM 74886 OH2 TIP3 16874 -29.709 -3.385 -27.544 1.00 0.00 TIP3 O +ATOM 74887 H1 TIP3 16874 -28.841 -3.071 -27.867 1.00 0.00 TIP3 H +ATOM 74888 H2 TIP3 16874 -29.958 -3.819 -28.389 1.00 0.00 TIP3 H +ATOM 74889 OH2 TIP3 16875 -22.965 -3.860 -24.912 1.00 0.00 TIP3 O +ATOM 74890 H1 TIP3 16875 -23.258 -4.643 -25.434 1.00 0.00 TIP3 H +ATOM 74891 H2 TIP3 16875 -23.176 -3.111 -25.508 1.00 0.00 TIP3 H +ATOM 74892 OH2 TIP3 16876 -36.744 -4.214 -29.132 1.00 0.00 TIP3 O +ATOM 74893 H1 TIP3 16876 -36.815 -3.915 -28.219 1.00 0.00 TIP3 H +ATOM 74894 H2 TIP3 16876 -35.771 -4.425 -29.154 1.00 0.00 TIP3 H +ATOM 74895 OH2 TIP3 16877 -9.436 -11.166 -22.839 1.00 0.00 TIP3 O +ATOM 74896 H1 TIP3 16877 -9.317 -10.212 -22.942 1.00 0.00 TIP3 H +ATOM 74897 H2 TIP3 16877 -10.067 -11.388 -23.547 1.00 0.00 TIP3 H +ATOM 74898 OH2 TIP3 16878 -20.575 -14.299 -23.806 1.00 0.00 TIP3 O +ATOM 74899 H1 TIP3 16878 -20.968 -13.410 -23.885 1.00 0.00 TIP3 H +ATOM 74900 H2 TIP3 16878 -21.140 -14.831 -24.375 1.00 0.00 TIP3 H +ATOM 74901 OH2 TIP3 16879 -19.827 -11.975 -21.659 1.00 0.00 TIP3 O +ATOM 74902 H1 TIP3 16879 -19.657 -12.797 -21.158 1.00 0.00 TIP3 H +ATOM 74903 H2 TIP3 16879 -19.132 -11.972 -22.324 1.00 0.00 TIP3 H +ATOM 74904 OH2 TIP3 16880 -19.169 -14.630 -20.594 1.00 0.00 TIP3 O +ATOM 74905 H1 TIP3 16880 -18.471 -15.144 -20.171 1.00 0.00 TIP3 H +ATOM 74906 H2 TIP3 16880 -19.073 -14.901 -21.531 1.00 0.00 TIP3 H +ATOM 74907 OH2 TIP3 16881 -19.857 -8.840 -25.424 1.00 0.00 TIP3 O +ATOM 74908 H1 TIP3 16881 -20.090 -8.483 -26.293 1.00 0.00 TIP3 H +ATOM 74909 H2 TIP3 16881 -19.791 -8.028 -24.898 1.00 0.00 TIP3 H +ATOM 74910 OH2 TIP3 16882 -10.710 -12.030 -25.321 1.00 0.00 TIP3 O +ATOM 74911 H1 TIP3 16882 -11.360 -11.359 -25.637 1.00 0.00 TIP3 H +ATOM 74912 H2 TIP3 16882 -10.010 -11.890 -25.981 1.00 0.00 TIP3 H +ATOM 74913 OH2 TIP3 16883 -10.603 -13.357 -28.372 1.00 0.00 TIP3 O +ATOM 74914 H1 TIP3 16883 -9.933 -13.354 -27.671 1.00 0.00 TIP3 H +ATOM 74915 H2 TIP3 16883 -10.273 -14.095 -28.896 1.00 0.00 TIP3 H +ATOM 74916 OH2 TIP3 16884 -7.271 -11.723 -24.402 1.00 0.00 TIP3 O +ATOM 74917 H1 TIP3 16884 -8.020 -11.459 -23.825 1.00 0.00 TIP3 H +ATOM 74918 H2 TIP3 16884 -6.876 -12.428 -23.916 1.00 0.00 TIP3 H +ATOM 74919 OH2 TIP3 16885 -8.346 -12.547 -26.756 1.00 0.00 TIP3 O +ATOM 74920 H1 TIP3 16885 -7.821 -12.280 -25.969 1.00 0.00 TIP3 H +ATOM 74921 H2 TIP3 16885 -7.900 -12.083 -27.499 1.00 0.00 TIP3 H +ATOM 74922 OH2 TIP3 16886 -4.618 -20.955 -26.689 1.00 0.00 TIP3 O +ATOM 74923 H1 TIP3 16886 -5.530 -20.786 -26.342 1.00 0.00 TIP3 H +ATOM 74924 H2 TIP3 16886 -4.251 -20.060 -26.789 1.00 0.00 TIP3 H +ATOM 74925 OH2 TIP3 16887 -16.697 -12.067 -24.853 1.00 0.00 TIP3 O +ATOM 74926 H1 TIP3 16887 -16.970 -11.310 -25.411 1.00 0.00 TIP3 H +ATOM 74927 H2 TIP3 16887 -17.284 -12.773 -25.132 1.00 0.00 TIP3 H +ATOM 74928 OH2 TIP3 16888 -6.897 -11.581 -28.915 1.00 0.00 TIP3 O +ATOM 74929 H1 TIP3 16888 -6.956 -11.728 -29.882 1.00 0.00 TIP3 H +ATOM 74930 H2 TIP3 16888 -6.089 -11.056 -28.907 1.00 0.00 TIP3 H +ATOM 74931 OH2 TIP3 16889 -11.319 -17.574 -28.456 1.00 0.00 TIP3 O +ATOM 74932 H1 TIP3 16889 -11.646 -17.655 -27.544 1.00 0.00 TIP3 H +ATOM 74933 H2 TIP3 16889 -11.607 -18.454 -28.763 1.00 0.00 TIP3 H +ATOM 74934 OH2 TIP3 16890 -9.998 -14.236 -24.106 1.00 0.00 TIP3 O +ATOM 74935 H1 TIP3 16890 -10.420 -13.472 -24.556 1.00 0.00 TIP3 H +ATOM 74936 H2 TIP3 16890 -9.402 -14.485 -24.836 1.00 0.00 TIP3 H +ATOM 74937 OH2 TIP3 16891 -14.494 -17.242 -29.284 1.00 0.00 TIP3 O +ATOM 74938 H1 TIP3 16891 -14.979 -17.643 -28.533 1.00 0.00 TIP3 H +ATOM 74939 H2 TIP3 16891 -15.189 -16.779 -29.775 1.00 0.00 TIP3 H +ATOM 74940 OH2 TIP3 16892 -19.963 -16.880 -26.895 1.00 0.00 TIP3 O +ATOM 74941 H1 TIP3 16892 -19.349 -16.296 -27.389 1.00 0.00 TIP3 H +ATOM 74942 H2 TIP3 16892 -20.556 -16.222 -26.486 1.00 0.00 TIP3 H +ATOM 74943 OH2 TIP3 16893 -18.193 -15.672 -23.025 1.00 0.00 TIP3 O +ATOM 74944 H1 TIP3 16893 -19.010 -15.471 -23.508 1.00 0.00 TIP3 H +ATOM 74945 H2 TIP3 16893 -17.840 -16.479 -23.446 1.00 0.00 TIP3 H +ATOM 74946 OH2 TIP3 16894 -14.438 -15.666 -25.506 1.00 0.00 TIP3 O +ATOM 74947 H1 TIP3 16894 -13.551 -15.357 -25.324 1.00 0.00 TIP3 H +ATOM 74948 H2 TIP3 16894 -14.812 -14.947 -26.051 1.00 0.00 TIP3 H +ATOM 74949 OH2 TIP3 16895 -15.819 -14.440 -27.881 1.00 0.00 TIP3 O +ATOM 74950 H1 TIP3 16895 -16.336 -14.848 -28.594 1.00 0.00 TIP3 H +ATOM 74951 H2 TIP3 16895 -15.003 -14.210 -28.357 1.00 0.00 TIP3 H +ATOM 74952 OH2 TIP3 16896 -16.629 -18.307 -23.635 1.00 0.00 TIP3 O +ATOM 74953 H1 TIP3 16896 -17.041 -19.190 -23.600 1.00 0.00 TIP3 H +ATOM 74954 H2 TIP3 16896 -15.898 -18.409 -24.247 1.00 0.00 TIP3 H +ATOM 74955 OH2 TIP3 16897 -12.445 -10.084 -25.887 1.00 0.00 TIP3 O +ATOM 74956 H1 TIP3 16897 -13.293 -10.338 -26.308 1.00 0.00 TIP3 H +ATOM 74957 H2 TIP3 16897 -12.710 -9.698 -25.027 1.00 0.00 TIP3 H +ATOM 74958 OH2 TIP3 16898 -8.676 -17.092 -27.814 1.00 0.00 TIP3 O +ATOM 74959 H1 TIP3 16898 -9.632 -16.936 -27.934 1.00 0.00 TIP3 H +ATOM 74960 H2 TIP3 16898 -8.359 -16.242 -27.427 1.00 0.00 TIP3 H +ATOM 74961 OH2 TIP3 16899 -7.926 -15.121 -26.162 1.00 0.00 TIP3 O +ATOM 74962 H1 TIP3 16899 -7.026 -15.275 -25.851 1.00 0.00 TIP3 H +ATOM 74963 H2 TIP3 16899 -7.806 -14.328 -26.714 1.00 0.00 TIP3 H +ATOM 74964 OH2 TIP3 16900 -14.927 -7.095 -22.790 1.00 0.00 TIP3 O +ATOM 74965 H1 TIP3 16900 -14.418 -6.324 -23.103 1.00 0.00 TIP3 H +ATOM 74966 H2 TIP3 16900 -15.822 -6.868 -23.075 1.00 0.00 TIP3 H +ATOM 74967 OH2 TIP3 16901 -19.248 -12.235 -28.188 1.00 0.00 TIP3 O +ATOM 74968 H1 TIP3 16901 -18.644 -11.592 -27.767 1.00 0.00 TIP3 H +ATOM 74969 H2 TIP3 16901 -20.118 -11.872 -27.979 1.00 0.00 TIP3 H +ATOM 74970 OH2 TIP3 16902 -13.603 -9.478 -23.400 1.00 0.00 TIP3 O +ATOM 74971 H1 TIP3 16902 -13.775 -8.523 -23.252 1.00 0.00 TIP3 H +ATOM 74972 H2 TIP3 16902 -14.292 -9.808 -22.831 1.00 0.00 TIP3 H +ATOM 74973 OH2 TIP3 16903 -14.897 -4.301 -23.828 1.00 0.00 TIP3 O +ATOM 74974 H1 TIP3 16903 -15.828 -4.241 -23.599 1.00 0.00 TIP3 H +ATOM 74975 H2 TIP3 16903 -14.506 -3.570 -23.322 1.00 0.00 TIP3 H +ATOM 74976 OH2 TIP3 16904 -7.250 -8.333 -28.082 1.00 0.00 TIP3 O +ATOM 74977 H1 TIP3 16904 -7.067 -8.605 -27.185 1.00 0.00 TIP3 H +ATOM 74978 H2 TIP3 16904 -8.217 -8.274 -28.098 1.00 0.00 TIP3 H +ATOM 74979 OH2 TIP3 16905 -13.140 -7.040 -29.705 1.00 0.00 TIP3 O +ATOM 74980 H1 TIP3 16905 -13.055 -7.850 -30.231 1.00 0.00 TIP3 H +ATOM 74981 H2 TIP3 16905 -13.505 -7.422 -28.880 1.00 0.00 TIP3 H +ATOM 74982 OH2 TIP3 16906 -14.455 -7.541 -27.163 1.00 0.00 TIP3 O +ATOM 74983 H1 TIP3 16906 -13.982 -8.021 -26.463 1.00 0.00 TIP3 H +ATOM 74984 H2 TIP3 16906 -14.200 -6.623 -26.921 1.00 0.00 TIP3 H +ATOM 74985 OH2 TIP3 16907 -17.806 -10.274 -26.712 1.00 0.00 TIP3 O +ATOM 74986 H1 TIP3 16907 -18.521 -9.873 -26.173 1.00 0.00 TIP3 H +ATOM 74987 H2 TIP3 16907 -17.341 -9.487 -27.051 1.00 0.00 TIP3 H +ATOM 74988 OH2 TIP3 16908 -9.212 -18.062 -25.341 1.00 0.00 TIP3 O +ATOM 74989 H1 TIP3 16908 -9.039 -17.591 -26.181 1.00 0.00 TIP3 H +ATOM 74990 H2 TIP3 16908 -8.653 -17.567 -24.749 1.00 0.00 TIP3 H +ATOM 74991 OH2 TIP3 16909 -14.461 -4.739 -26.575 1.00 0.00 TIP3 O +ATOM 74992 H1 TIP3 16909 -13.978 -4.047 -27.033 1.00 0.00 TIP3 H +ATOM 74993 H2 TIP3 16909 -14.340 -4.550 -25.620 1.00 0.00 TIP3 H +ATOM 74994 OH2 TIP3 16910 -15.503 -18.116 -26.870 1.00 0.00 TIP3 O +ATOM 74995 H1 TIP3 16910 -15.565 -17.213 -26.494 1.00 0.00 TIP3 H +ATOM 74996 H2 TIP3 16910 -14.598 -18.352 -26.622 1.00 0.00 TIP3 H +ATOM 74997 OH2 TIP3 16911 -17.301 -7.681 -27.902 1.00 0.00 TIP3 O +ATOM 74998 H1 TIP3 16911 -16.585 -7.140 -27.513 1.00 0.00 TIP3 H +ATOM 74999 H2 TIP3 16911 -16.746 -8.163 -28.544 1.00 0.00 TIP3 H +ATOM 75000 OH2 TIP3 16912 -18.962 -15.001 -28.679 1.00 0.00 TIP3 O +ATOM 75001 H1 TIP3 16912 -18.877 -14.044 -28.487 1.00 0.00 TIP3 H +ATOM 75002 H2 TIP3 16912 -19.831 -15.122 -29.061 1.00 0.00 TIP3 H +ATOM 75003 OH2 TIP3 16913 -19.218 -6.237 -23.777 1.00 0.00 TIP3 O +ATOM 75004 H1 TIP3 16913 -20.081 -5.869 -23.992 1.00 0.00 TIP3 H +ATOM 75005 H2 TIP3 16913 -18.711 -5.887 -24.526 1.00 0.00 TIP3 H +ATOM 75006 OH2 TIP3 16914 -15.740 -9.571 -29.557 1.00 0.00 TIP3 O +ATOM 75007 H1 TIP3 16914 -15.555 -10.263 -28.899 1.00 0.00 TIP3 H +ATOM 75008 H2 TIP3 16914 -14.942 -9.657 -30.118 1.00 0.00 TIP3 H +ATOM 75009 OH2 TIP3 16915 -14.517 -11.544 -27.070 1.00 0.00 TIP3 O +ATOM 75010 H1 TIP3 16915 -15.066 -12.096 -26.500 1.00 0.00 TIP3 H +ATOM 75011 H2 TIP3 16915 -14.176 -12.179 -27.735 1.00 0.00 TIP3 H +ATOM 75012 OH2 TIP3 16916 -13.414 -13.318 -28.906 1.00 0.00 TIP3 O +ATOM 75013 H1 TIP3 16916 -13.542 -13.321 -29.875 1.00 0.00 TIP3 H +ATOM 75014 H2 TIP3 16916 -12.439 -13.258 -28.816 1.00 0.00 TIP3 H +ATOM 75015 OH2 TIP3 16917 -20.044 -7.973 -28.396 1.00 0.00 TIP3 O +ATOM 75016 H1 TIP3 16917 -19.083 -7.908 -28.155 1.00 0.00 TIP3 H +ATOM 75017 H2 TIP3 16917 -19.969 -8.683 -29.080 1.00 0.00 TIP3 H +ATOM 75018 OH2 TIP3 16918 -21.198 -2.656 -23.391 1.00 0.00 TIP3 O +ATOM 75019 H1 TIP3 16918 -21.942 -3.080 -23.887 1.00 0.00 TIP3 H +ATOM 75020 H2 TIP3 16918 -21.000 -3.312 -22.748 1.00 0.00 TIP3 H +ATOM 75021 OH2 TIP3 16919 -4.599 -14.949 -28.703 1.00 0.00 TIP3 O +ATOM 75022 H1 TIP3 16919 -4.408 -14.255 -29.347 1.00 0.00 TIP3 H +ATOM 75023 H2 TIP3 16919 -4.671 -15.744 -29.244 1.00 0.00 TIP3 H +ATOM 75024 OH2 TIP3 16920 -5.248 -17.549 -29.715 1.00 0.00 TIP3 O +ATOM 75025 H1 TIP3 16920 -4.701 -17.664 -28.916 1.00 0.00 TIP3 H +ATOM 75026 H2 TIP3 16920 -6.176 -17.699 -29.448 1.00 0.00 TIP3 H +ATOM 75027 OH2 TIP3 16921 -5.039 -18.637 -24.529 1.00 0.00 TIP3 O +ATOM 75028 H1 TIP3 16921 -4.864 -19.131 -23.725 1.00 0.00 TIP3 H +ATOM 75029 H2 TIP3 16921 -5.635 -19.229 -25.018 1.00 0.00 TIP3 H +ATOM 75030 OH2 TIP3 16922 -3.174 -18.629 -27.998 1.00 0.00 TIP3 O +ATOM 75031 H1 TIP3 16922 -2.630 -19.269 -28.502 1.00 0.00 TIP3 H +ATOM 75032 H2 TIP3 16922 -2.505 -17.920 -27.901 1.00 0.00 TIP3 H +ATOM 75033 OH2 TIP3 16923 -20.882 -18.497 -24.857 1.00 0.00 TIP3 O +ATOM 75034 H1 TIP3 16923 -21.835 -18.478 -25.060 1.00 0.00 TIP3 H +ATOM 75035 H2 TIP3 16923 -20.480 -18.070 -25.624 1.00 0.00 TIP3 H +ATOM 75036 OH2 TIP3 16924 -18.381 -20.352 -22.713 1.00 0.00 TIP3 O +ATOM 75037 H1 TIP3 16924 -19.179 -20.506 -23.245 1.00 0.00 TIP3 H +ATOM 75038 H2 TIP3 16924 -17.943 -21.214 -22.728 1.00 0.00 TIP3 H +ATOM 75039 OH2 TIP3 16925 -19.657 -20.611 -26.964 1.00 0.00 TIP3 O +ATOM 75040 H1 TIP3 16925 -19.164 -19.950 -27.486 1.00 0.00 TIP3 H +ATOM 75041 H2 TIP3 16925 -20.191 -20.037 -26.399 1.00 0.00 TIP3 H +ATOM 75042 OH2 TIP3 16926 -13.922 -20.522 -22.883 1.00 0.00 TIP3 O +ATOM 75043 H1 TIP3 16926 -13.037 -20.182 -22.977 1.00 0.00 TIP3 H +ATOM 75044 H2 TIP3 16926 -14.072 -20.531 -21.937 1.00 0.00 TIP3 H +ATOM 75045 OH2 TIP3 16927 -6.978 -20.400 -25.677 1.00 0.00 TIP3 O +ATOM 75046 H1 TIP3 16927 -7.730 -19.784 -25.704 1.00 0.00 TIP3 H +ATOM 75047 H2 TIP3 16927 -7.395 -21.219 -25.324 1.00 0.00 TIP3 H +ATOM 75048 OH2 TIP3 16928 -19.792 -4.646 -25.921 1.00 0.00 TIP3 O +ATOM 75049 H1 TIP3 16928 -20.463 -4.651 -26.617 1.00 0.00 TIP3 H +ATOM 75050 H2 TIP3 16928 -19.738 -3.686 -25.776 1.00 0.00 TIP3 H +ATOM 75051 OH2 TIP3 16929 -17.846 -18.635 -28.434 1.00 0.00 TIP3 O +ATOM 75052 H1 TIP3 16929 -17.332 -19.246 -28.992 1.00 0.00 TIP3 H +ATOM 75053 H2 TIP3 16929 -17.162 -18.319 -27.811 1.00 0.00 TIP3 H +ATOM 75054 OH2 TIP3 16930 -12.616 -18.354 -26.026 1.00 0.00 TIP3 O +ATOM 75055 H1 TIP3 16930 -12.626 -19.012 -25.331 1.00 0.00 TIP3 H +ATOM 75056 H2 TIP3 16930 -12.761 -17.504 -25.584 1.00 0.00 TIP3 H +ATOM 75057 OH2 TIP3 16931 -17.998 -3.723 -29.002 1.00 0.00 TIP3 O +ATOM 75058 H1 TIP3 16931 -18.192 -3.370 -28.120 1.00 0.00 TIP3 H +ATOM 75059 H2 TIP3 16931 -17.146 -4.193 -28.857 1.00 0.00 TIP3 H +ATOM 75060 OH2 TIP3 16932 2.989 -17.042 -21.315 1.00 0.00 TIP3 O +ATOM 75061 H1 TIP3 16932 3.136 -16.151 -21.700 1.00 0.00 TIP3 H +ATOM 75062 H2 TIP3 16932 2.627 -17.537 -22.070 1.00 0.00 TIP3 H +ATOM 75063 OH2 TIP3 16933 9.324 -8.590 -23.741 1.00 0.00 TIP3 O +ATOM 75064 H1 TIP3 16933 8.929 -8.977 -24.545 1.00 0.00 TIP3 H +ATOM 75065 H2 TIP3 16933 8.992 -7.690 -23.737 1.00 0.00 TIP3 H +ATOM 75066 OH2 TIP3 16934 8.337 -13.371 -28.485 1.00 0.00 TIP3 O +ATOM 75067 H1 TIP3 16934 8.880 -13.355 -27.676 1.00 0.00 TIP3 H +ATOM 75068 H2 TIP3 16934 8.639 -14.194 -28.895 1.00 0.00 TIP3 H +ATOM 75069 OH2 TIP3 16935 11.705 -11.678 -24.273 1.00 0.00 TIP3 O +ATOM 75070 H1 TIP3 16935 10.833 -11.495 -23.879 1.00 0.00 TIP3 H +ATOM 75071 H2 TIP3 16935 11.927 -12.522 -23.893 1.00 0.00 TIP3 H +ATOM 75072 OH2 TIP3 16936 10.621 -12.665 -26.755 1.00 0.00 TIP3 O +ATOM 75073 H1 TIP3 16936 11.006 -12.276 -25.954 1.00 0.00 TIP3 H +ATOM 75074 H2 TIP3 16936 10.919 -12.046 -27.463 1.00 0.00 TIP3 H +ATOM 75075 OH2 TIP3 16937 14.205 -20.728 -26.894 1.00 0.00 TIP3 O +ATOM 75076 H1 TIP3 16937 13.272 -20.675 -26.585 1.00 0.00 TIP3 H +ATOM 75077 H2 TIP3 16937 14.418 -19.848 -27.224 1.00 0.00 TIP3 H +ATOM 75078 OH2 TIP3 16938 15.385 -6.475 -28.580 1.00 0.00 TIP3 O +ATOM 75079 H1 TIP3 16938 15.525 -5.541 -28.331 1.00 0.00 TIP3 H +ATOM 75080 H2 TIP3 16938 16.289 -6.807 -28.422 1.00 0.00 TIP3 H +ATOM 75081 OH2 TIP3 16939 11.958 -11.499 -28.861 1.00 0.00 TIP3 O +ATOM 75082 H1 TIP3 16939 11.917 -11.732 -29.818 1.00 0.00 TIP3 H +ATOM 75083 H2 TIP3 16939 12.836 -11.075 -28.824 1.00 0.00 TIP3 H +ATOM 75084 OH2 TIP3 16940 7.547 -17.552 -28.417 1.00 0.00 TIP3 O +ATOM 75085 H1 TIP3 16940 7.209 -17.674 -27.513 1.00 0.00 TIP3 H +ATOM 75086 H2 TIP3 16940 7.234 -18.417 -28.759 1.00 0.00 TIP3 H +ATOM 75087 OH2 TIP3 16941 3.335 -14.794 -22.935 1.00 0.00 TIP3 O +ATOM 75088 H1 TIP3 16941 2.396 -14.969 -23.136 1.00 0.00 TIP3 H +ATOM 75089 H2 TIP3 16941 3.769 -14.990 -23.786 1.00 0.00 TIP3 H +ATOM 75090 OH2 TIP3 16942 8.934 -14.156 -24.151 1.00 0.00 TIP3 O +ATOM 75091 H1 TIP3 16942 8.365 -13.490 -24.590 1.00 0.00 TIP3 H +ATOM 75092 H2 TIP3 16942 9.509 -14.412 -24.890 1.00 0.00 TIP3 H +ATOM 75093 OH2 TIP3 16943 9.903 -14.719 -21.448 1.00 0.00 TIP3 O +ATOM 75094 H1 TIP3 16943 9.501 -14.244 -22.190 1.00 0.00 TIP3 H +ATOM 75095 H2 TIP3 16943 9.904 -15.639 -21.731 1.00 0.00 TIP3 H +ATOM 75096 OH2 TIP3 16944 4.301 -17.323 -29.357 1.00 0.00 TIP3 O +ATOM 75097 H1 TIP3 16944 3.884 -17.662 -28.538 1.00 0.00 TIP3 H +ATOM 75098 H2 TIP3 16944 3.625 -16.754 -29.748 1.00 0.00 TIP3 H +ATOM 75099 OH2 TIP3 16945 -1.238 -16.888 -26.860 1.00 0.00 TIP3 O +ATOM 75100 H1 TIP3 16945 -0.627 -16.349 -27.416 1.00 0.00 TIP3 H +ATOM 75101 H2 TIP3 16945 -1.793 -16.176 -26.525 1.00 0.00 TIP3 H +ATOM 75102 OH2 TIP3 16946 5.949 -17.377 -22.041 1.00 0.00 TIP3 O +ATOM 75103 H1 TIP3 16946 5.061 -17.100 -21.745 1.00 0.00 TIP3 H +ATOM 75104 H2 TIP3 16946 6.423 -17.377 -21.198 1.00 0.00 TIP3 H +ATOM 75105 OH2 TIP3 16947 0.820 -15.664 -23.245 1.00 0.00 TIP3 O +ATOM 75106 H1 TIP3 16947 -0.111 -15.599 -23.458 1.00 0.00 TIP3 H +ATOM 75107 H2 TIP3 16947 1.068 -16.558 -23.543 1.00 0.00 TIP3 H +ATOM 75108 OH2 TIP3 16948 4.339 -15.604 -25.456 1.00 0.00 TIP3 O +ATOM 75109 H1 TIP3 16948 5.301 -15.491 -25.339 1.00 0.00 TIP3 H +ATOM 75110 H2 TIP3 16948 4.098 -14.908 -26.099 1.00 0.00 TIP3 H +ATOM 75111 OH2 TIP3 16949 3.097 -14.566 -27.910 1.00 0.00 TIP3 O +ATOM 75112 H1 TIP3 16949 2.536 -14.795 -28.665 1.00 0.00 TIP3 H +ATOM 75113 H2 TIP3 16949 3.871 -14.185 -28.367 1.00 0.00 TIP3 H +ATOM 75114 OH2 TIP3 16950 2.085 -18.354 -23.638 1.00 0.00 TIP3 O +ATOM 75115 H1 TIP3 16950 1.880 -19.291 -23.721 1.00 0.00 TIP3 H +ATOM 75116 H2 TIP3 16950 2.881 -18.273 -24.195 1.00 0.00 TIP3 H +ATOM 75117 OH2 TIP3 16951 10.170 -17.141 -27.771 1.00 0.00 TIP3 O +ATOM 75118 H1 TIP3 16951 9.230 -16.955 -27.959 1.00 0.00 TIP3 H +ATOM 75119 H2 TIP3 16951 10.544 -16.286 -27.455 1.00 0.00 TIP3 H +ATOM 75120 OH2 TIP3 16952 10.974 -15.210 -26.215 1.00 0.00 TIP3 O +ATOM 75121 H1 TIP3 16952 11.842 -15.314 -25.773 1.00 0.00 TIP3 H +ATOM 75122 H2 TIP3 16952 11.049 -14.325 -26.639 1.00 0.00 TIP3 H +ATOM 75123 OH2 TIP3 16953 8.502 -8.431 -26.945 1.00 0.00 TIP3 O +ATOM 75124 H1 TIP3 16953 8.169 -7.603 -26.603 1.00 0.00 TIP3 H +ATOM 75125 H2 TIP3 16953 7.808 -9.082 -26.724 1.00 0.00 TIP3 H +ATOM 75126 OH2 TIP3 16954 15.871 -15.025 -26.389 1.00 0.00 TIP3 O +ATOM 75127 H1 TIP3 16954 15.313 -15.318 -27.144 1.00 0.00 TIP3 H +ATOM 75128 H2 TIP3 16954 15.935 -14.077 -26.627 1.00 0.00 TIP3 H +ATOM 75129 OH2 TIP3 16955 14.180 -6.261 -25.901 1.00 0.00 TIP3 O +ATOM 75130 H1 TIP3 16955 13.763 -7.107 -25.722 1.00 0.00 TIP3 H +ATOM 75131 H2 TIP3 16955 14.501 -6.374 -26.806 1.00 0.00 TIP3 H +ATOM 75132 OH2 TIP3 16956 11.585 -8.162 -28.210 1.00 0.00 TIP3 O +ATOM 75133 H1 TIP3 16956 11.913 -8.564 -27.372 1.00 0.00 TIP3 H +ATOM 75134 H2 TIP3 16956 10.633 -8.365 -28.098 1.00 0.00 TIP3 H +ATOM 75135 OH2 TIP3 16957 16.063 -3.762 -27.851 1.00 0.00 TIP3 O +ATOM 75136 H1 TIP3 16957 16.758 -3.123 -28.098 1.00 0.00 TIP3 H +ATOM 75137 H2 TIP3 16957 15.333 -3.148 -27.650 1.00 0.00 TIP3 H +ATOM 75138 OH2 TIP3 16958 12.421 -9.540 -26.039 1.00 0.00 TIP3 O +ATOM 75139 H1 TIP3 16958 12.103 -10.247 -25.449 1.00 0.00 TIP3 H +ATOM 75140 H2 TIP3 16958 13.348 -9.470 -25.748 1.00 0.00 TIP3 H +ATOM 75141 OH2 TIP3 16959 9.640 -18.019 -25.246 1.00 0.00 TIP3 O +ATOM 75142 H1 TIP3 16959 9.821 -17.635 -26.132 1.00 0.00 TIP3 H +ATOM 75143 H2 TIP3 16959 10.273 -17.580 -24.682 1.00 0.00 TIP3 H +ATOM 75144 OH2 TIP3 16960 6.868 -16.182 -24.432 1.00 0.00 TIP3 O +ATOM 75145 H1 TIP3 16960 7.639 -15.594 -24.364 1.00 0.00 TIP3 H +ATOM 75146 H2 TIP3 16960 6.597 -16.362 -23.505 1.00 0.00 TIP3 H +ATOM 75147 OH2 TIP3 16961 7.647 -19.212 -23.786 1.00 0.00 TIP3 O +ATOM 75148 H1 TIP3 16961 7.350 -18.696 -23.014 1.00 0.00 TIP3 H +ATOM 75149 H2 TIP3 16961 8.399 -18.668 -24.101 1.00 0.00 TIP3 H +ATOM 75150 OH2 TIP3 16962 3.336 -18.113 -26.867 1.00 0.00 TIP3 O +ATOM 75151 H1 TIP3 16962 3.353 -17.218 -26.479 1.00 0.00 TIP3 H +ATOM 75152 H2 TIP3 16962 4.260 -18.403 -26.685 1.00 0.00 TIP3 H +ATOM 75153 OH2 TIP3 16963 -0.147 -15.007 -28.618 1.00 0.00 TIP3 O +ATOM 75154 H1 TIP3 16963 -0.057 -14.045 -28.555 1.00 0.00 TIP3 H +ATOM 75155 H2 TIP3 16963 -1.003 -15.143 -29.033 1.00 0.00 TIP3 H +ATOM 75156 OH2 TIP3 16964 12.234 -5.584 -29.475 1.00 0.00 TIP3 O +ATOM 75157 H1 TIP3 16964 12.588 -6.161 -28.781 1.00 0.00 TIP3 H +ATOM 75158 H2 TIP3 16964 13.023 -5.164 -29.840 1.00 0.00 TIP3 H +ATOM 75159 OH2 TIP3 16965 8.774 -8.454 -29.717 1.00 0.00 TIP3 O +ATOM 75160 H1 TIP3 16965 8.374 -8.347 -28.836 1.00 0.00 TIP3 H +ATOM 75161 H2 TIP3 16965 8.396 -9.339 -29.928 1.00 0.00 TIP3 H +ATOM 75162 OH2 TIP3 16966 5.456 -13.442 -28.921 1.00 0.00 TIP3 O +ATOM 75163 H1 TIP3 16966 5.314 -13.336 -29.879 1.00 0.00 TIP3 H +ATOM 75164 H2 TIP3 16966 6.396 -13.204 -28.785 1.00 0.00 TIP3 H +ATOM 75165 OH2 TIP3 16967 14.689 -11.001 -29.464 1.00 0.00 TIP3 O +ATOM 75166 H1 TIP3 16967 14.623 -11.357 -30.371 1.00 0.00 TIP3 H +ATOM 75167 H2 TIP3 16967 14.874 -10.045 -29.612 1.00 0.00 TIP3 H +ATOM 75168 OH2 TIP3 16968 15.306 -10.005 -25.485 1.00 0.00 TIP3 O +ATOM 75169 H1 TIP3 16968 16.196 -9.633 -25.369 1.00 0.00 TIP3 H +ATOM 75170 H2 TIP3 16968 15.332 -10.746 -24.840 1.00 0.00 TIP3 H +ATOM 75171 OH2 TIP3 16969 15.527 -11.853 -23.582 1.00 0.00 TIP3 O +ATOM 75172 H1 TIP3 16969 14.911 -12.431 -23.127 1.00 0.00 TIP3 H +ATOM 75173 H2 TIP3 16969 16.328 -11.796 -23.010 1.00 0.00 TIP3 H +ATOM 75174 OH2 TIP3 16970 15.993 -12.103 -27.217 1.00 0.00 TIP3 O +ATOM 75175 H1 TIP3 16970 15.402 -11.843 -27.957 1.00 0.00 TIP3 H +ATOM 75176 H2 TIP3 16970 15.828 -11.370 -26.602 1.00 0.00 TIP3 H +ATOM 75177 OH2 TIP3 16971 14.344 -14.915 -28.713 1.00 0.00 TIP3 O +ATOM 75178 H1 TIP3 16971 14.426 -14.283 -29.436 1.00 0.00 TIP3 H +ATOM 75179 H2 TIP3 16971 14.150 -15.755 -29.188 1.00 0.00 TIP3 H +ATOM 75180 OH2 TIP3 16972 13.558 -17.366 -29.525 1.00 0.00 TIP3 O +ATOM 75181 H1 TIP3 16972 14.169 -17.903 -28.988 1.00 0.00 TIP3 H +ATOM 75182 H2 TIP3 16972 12.737 -17.883 -29.510 1.00 0.00 TIP3 H +ATOM 75183 OH2 TIP3 16973 13.157 -15.819 -24.663 1.00 0.00 TIP3 O +ATOM 75184 H1 TIP3 16973 13.385 -16.769 -24.533 1.00 0.00 TIP3 H +ATOM 75185 H2 TIP3 16973 13.995 -15.521 -25.021 1.00 0.00 TIP3 H +ATOM 75186 OH2 TIP3 16974 13.732 -18.566 -24.540 1.00 0.00 TIP3 O +ATOM 75187 H1 TIP3 16974 14.090 -19.055 -23.752 1.00 0.00 TIP3 H +ATOM 75188 H2 TIP3 16974 13.275 -19.291 -25.016 1.00 0.00 TIP3 H +ATOM 75189 OH2 TIP3 16975 15.642 -18.590 -27.958 1.00 0.00 TIP3 O +ATOM 75190 H1 TIP3 16975 16.060 -19.304 -28.497 1.00 0.00 TIP3 H +ATOM 75191 H2 TIP3 16975 16.330 -17.904 -27.936 1.00 0.00 TIP3 H +ATOM 75192 OH2 TIP3 16976 -2.040 -18.626 -24.917 1.00 0.00 TIP3 O +ATOM 75193 H1 TIP3 16976 -2.958 -18.364 -25.035 1.00 0.00 TIP3 H +ATOM 75194 H2 TIP3 16976 -1.608 -18.065 -25.582 1.00 0.00 TIP3 H +ATOM 75195 OH2 TIP3 16977 14.642 -19.394 -22.220 1.00 0.00 TIP3 O +ATOM 75196 H1 TIP3 16977 15.261 -20.140 -22.423 1.00 0.00 TIP3 H +ATOM 75197 H2 TIP3 16977 15.337 -18.722 -22.088 1.00 0.00 TIP3 H +ATOM 75198 OH2 TIP3 16978 -0.895 -20.575 -26.976 1.00 0.00 TIP3 O +ATOM 75199 H1 TIP3 16978 -0.293 -19.972 -27.465 1.00 0.00 TIP3 H +ATOM 75200 H2 TIP3 16978 -1.325 -19.963 -26.357 1.00 0.00 TIP3 H +ATOM 75201 OH2 TIP3 16979 11.859 -20.325 -25.637 1.00 0.00 TIP3 O +ATOM 75202 H1 TIP3 16979 11.052 -19.816 -25.759 1.00 0.00 TIP3 H +ATOM 75203 H2 TIP3 16979 11.522 -21.201 -25.328 1.00 0.00 TIP3 H +ATOM 75204 OH2 TIP3 16980 1.010 -18.660 -28.431 1.00 0.00 TIP3 O +ATOM 75205 H1 TIP3 16980 1.535 -19.260 -28.987 1.00 0.00 TIP3 H +ATOM 75206 H2 TIP3 16980 1.711 -18.326 -27.836 1.00 0.00 TIP3 H +ATOM 75207 OH2 TIP3 16981 6.045 -18.310 -26.028 1.00 0.00 TIP3 O +ATOM 75208 H1 TIP3 16981 6.347 -18.966 -25.366 1.00 0.00 TIP3 H +ATOM 75209 H2 TIP3 16981 6.153 -17.474 -25.533 1.00 0.00 TIP3 H +ATOM 75210 OH2 TIP3 16982 28.363 -11.162 -22.814 1.00 0.00 TIP3 O +ATOM 75211 H1 TIP3 16982 28.294 -10.207 -22.853 1.00 0.00 TIP3 H +ATOM 75212 H2 TIP3 16982 27.636 -11.452 -23.388 1.00 0.00 TIP3 H +ATOM 75213 OH2 TIP3 16983 17.064 -14.217 -23.658 1.00 0.00 TIP3 O +ATOM 75214 H1 TIP3 16983 16.813 -13.350 -23.993 1.00 0.00 TIP3 H +ATOM 75215 H2 TIP3 16983 16.738 -14.822 -24.338 1.00 0.00 TIP3 H +ATOM 75216 OH2 TIP3 16984 27.865 -4.135 -20.843 1.00 0.00 TIP3 O +ATOM 75217 H1 TIP3 16984 28.775 -4.380 -21.034 1.00 0.00 TIP3 H +ATOM 75218 H2 TIP3 16984 27.889 -3.943 -19.900 1.00 0.00 TIP3 H +ATOM 75219 OH2 TIP3 16985 17.863 -8.836 -25.453 1.00 0.00 TIP3 O +ATOM 75220 H1 TIP3 16985 17.622 -8.455 -26.318 1.00 0.00 TIP3 H +ATOM 75221 H2 TIP3 16985 17.993 -8.031 -24.930 1.00 0.00 TIP3 H +ATOM 75222 OH2 TIP3 16986 27.026 -11.980 -25.286 1.00 0.00 TIP3 O +ATOM 75223 H1 TIP3 16986 26.337 -11.391 -25.658 1.00 0.00 TIP3 H +ATOM 75224 H2 TIP3 16986 27.736 -11.934 -25.950 1.00 0.00 TIP3 H +ATOM 75225 OH2 TIP3 16987 27.225 -13.275 -28.421 1.00 0.00 TIP3 O +ATOM 75226 H1 TIP3 16987 27.743 -13.431 -27.613 1.00 0.00 TIP3 H +ATOM 75227 H2 TIP3 16987 27.410 -14.129 -28.838 1.00 0.00 TIP3 H +ATOM 75228 OH2 TIP3 16988 30.500 -11.730 -24.406 1.00 0.00 TIP3 O +ATOM 75229 H1 TIP3 16988 29.763 -11.581 -23.763 1.00 0.00 TIP3 H +ATOM 75230 H2 TIP3 16988 30.990 -12.450 -23.964 1.00 0.00 TIP3 H +ATOM 75231 OH2 TIP3 16989 22.084 -11.168 -22.447 1.00 0.00 TIP3 O +ATOM 75232 H1 TIP3 16989 21.744 -11.493 -23.319 1.00 0.00 TIP3 H +ATOM 75233 H2 TIP3 16989 22.636 -11.921 -22.194 1.00 0.00 TIP3 H +ATOM 75234 OH2 TIP3 16990 29.353 -12.440 -26.762 1.00 0.00 TIP3 O +ATOM 75235 H1 TIP3 16990 29.895 -12.390 -25.933 1.00 0.00 TIP3 H +ATOM 75236 H2 TIP3 16990 29.984 -12.136 -27.446 1.00 0.00 TIP3 H +ATOM 75237 OH2 TIP3 16991 27.087 -5.775 -23.195 1.00 0.00 TIP3 O +ATOM 75238 H1 TIP3 16991 27.378 -5.313 -22.409 1.00 0.00 TIP3 H +ATOM 75239 H2 TIP3 16991 26.523 -5.126 -23.658 1.00 0.00 TIP3 H +ATOM 75240 OH2 TIP3 16992 33.124 -20.828 -26.849 1.00 0.00 TIP3 O +ATOM 75241 H1 TIP3 16992 32.179 -20.746 -26.588 1.00 0.00 TIP3 H +ATOM 75242 H2 TIP3 16992 33.308 -19.962 -27.254 1.00 0.00 TIP3 H +ATOM 75243 OH2 TIP3 16993 21.001 -12.018 -24.833 1.00 0.00 TIP3 O +ATOM 75244 H1 TIP3 16993 20.738 -11.305 -25.451 1.00 0.00 TIP3 H +ATOM 75245 H2 TIP3 16993 20.476 -12.778 -25.114 1.00 0.00 TIP3 H +ATOM 75246 OH2 TIP3 16994 34.236 -6.392 -28.400 1.00 0.00 TIP3 O +ATOM 75247 H1 TIP3 16994 34.471 -5.465 -28.247 1.00 0.00 TIP3 H +ATOM 75248 H2 TIP3 16994 35.121 -6.814 -28.453 1.00 0.00 TIP3 H +ATOM 75249 OH2 TIP3 16995 26.579 -2.962 -24.836 1.00 0.00 TIP3 O +ATOM 75250 H1 TIP3 16995 26.464 -3.077 -25.799 1.00 0.00 TIP3 H +ATOM 75251 H2 TIP3 16995 26.635 -2.002 -24.832 1.00 0.00 TIP3 H +ATOM 75252 OH2 TIP3 16996 29.696 -3.678 -27.920 1.00 0.00 TIP3 O +ATOM 75253 H1 TIP3 16996 30.143 -4.452 -28.307 1.00 0.00 TIP3 H +ATOM 75254 H2 TIP3 16996 29.587 -3.930 -26.978 1.00 0.00 TIP3 H +ATOM 75255 OH2 TIP3 16997 29.329 -3.865 -25.182 1.00 0.00 TIP3 O +ATOM 75256 H1 TIP3 16997 28.401 -3.621 -24.992 1.00 0.00 TIP3 H +ATOM 75257 H2 TIP3 16997 29.517 -4.489 -24.475 1.00 0.00 TIP3 H +ATOM 75258 OH2 TIP3 16998 30.969 -11.614 -28.922 1.00 0.00 TIP3 O +ATOM 75259 H1 TIP3 16998 30.892 -11.736 -29.893 1.00 0.00 TIP3 H +ATOM 75260 H2 TIP3 16998 31.803 -11.097 -28.932 1.00 0.00 TIP3 H +ATOM 75261 OH2 TIP3 16999 26.439 -17.589 -28.418 1.00 0.00 TIP3 O +ATOM 75262 H1 TIP3 16999 26.066 -17.653 -27.520 1.00 0.00 TIP3 H +ATOM 75263 H2 TIP3 16999 26.098 -18.441 -28.751 1.00 0.00 TIP3 H +ATOM 75264 OH2 TIP3 17000 22.123 -14.682 -23.136 1.00 0.00 TIP3 O +ATOM 75265 H1 TIP3 17000 21.278 -15.133 -22.998 1.00 0.00 TIP3 H +ATOM 75266 H2 TIP3 17000 22.513 -15.162 -23.885 1.00 0.00 TIP3 H +ATOM 75267 OH2 TIP3 17001 27.676 -14.281 -24.140 1.00 0.00 TIP3 O +ATOM 75268 H1 TIP3 17001 27.291 -13.469 -24.517 1.00 0.00 TIP3 H +ATOM 75269 H2 TIP3 17001 28.368 -14.469 -24.790 1.00 0.00 TIP3 H +ATOM 75270 OH2 TIP3 17002 23.192 -17.204 -29.320 1.00 0.00 TIP3 O +ATOM 75271 H1 TIP3 17002 22.745 -17.629 -28.557 1.00 0.00 TIP3 H +ATOM 75272 H2 TIP3 17002 22.420 -16.801 -29.765 1.00 0.00 TIP3 H +ATOM 75273 OH2 TIP3 17003 16.511 -17.471 -22.250 1.00 0.00 TIP3 O +ATOM 75274 H1 TIP3 17003 17.171 -17.548 -21.520 1.00 0.00 TIP3 H +ATOM 75275 H2 TIP3 17003 16.958 -17.953 -22.978 1.00 0.00 TIP3 H +ATOM 75276 OH2 TIP3 17004 17.746 -16.856 -26.855 1.00 0.00 TIP3 O +ATOM 75277 H1 TIP3 17004 18.317 -16.278 -27.411 1.00 0.00 TIP3 H +ATOM 75278 H2 TIP3 17004 17.097 -16.196 -26.542 1.00 0.00 TIP3 H +ATOM 75279 OH2 TIP3 17005 24.825 -17.239 -21.976 1.00 0.00 TIP3 O +ATOM 75280 H1 TIP3 17005 23.876 -17.167 -21.755 1.00 0.00 TIP3 H +ATOM 75281 H2 TIP3 17005 25.217 -17.289 -21.108 1.00 0.00 TIP3 H +ATOM 75282 OH2 TIP3 17006 23.198 -15.613 -25.539 1.00 0.00 TIP3 O +ATOM 75283 H1 TIP3 17006 24.145 -15.480 -25.354 1.00 0.00 TIP3 H +ATOM 75284 H2 TIP3 17006 22.939 -14.894 -26.139 1.00 0.00 TIP3 H +ATOM 75285 OH2 TIP3 17007 21.913 -14.426 -27.854 1.00 0.00 TIP3 O +ATOM 75286 H1 TIP3 17007 21.372 -14.842 -28.562 1.00 0.00 TIP3 H +ATOM 75287 H2 TIP3 17007 22.708 -14.217 -28.365 1.00 0.00 TIP3 H +ATOM 75288 OH2 TIP3 17008 21.003 -18.359 -23.697 1.00 0.00 TIP3 O +ATOM 75289 H1 TIP3 17008 20.701 -19.279 -23.658 1.00 0.00 TIP3 H +ATOM 75290 H2 TIP3 17008 21.811 -18.386 -24.204 1.00 0.00 TIP3 H +ATOM 75291 OH2 TIP3 17009 25.281 -10.001 -25.929 1.00 0.00 TIP3 O +ATOM 75292 H1 TIP3 17009 24.440 -10.365 -26.302 1.00 0.00 TIP3 H +ATOM 75293 H2 TIP3 17009 25.003 -9.808 -25.009 1.00 0.00 TIP3 H +ATOM 75294 OH2 TIP3 17010 29.059 -17.095 -27.770 1.00 0.00 TIP3 O +ATOM 75295 H1 TIP3 17010 28.112 -16.929 -27.937 1.00 0.00 TIP3 H +ATOM 75296 H2 TIP3 17010 29.404 -16.241 -27.419 1.00 0.00 TIP3 H +ATOM 75297 OH2 TIP3 17011 29.780 -15.120 -26.214 1.00 0.00 TIP3 O +ATOM 75298 H1 TIP3 17011 30.624 -15.291 -25.731 1.00 0.00 TIP3 H +ATOM 75299 H2 TIP3 17011 29.974 -14.298 -26.669 1.00 0.00 TIP3 H +ATOM 75300 OH2 TIP3 17012 20.323 -10.611 -20.192 1.00 0.00 TIP3 O +ATOM 75301 H1 TIP3 17012 21.005 -10.604 -20.882 1.00 0.00 TIP3 H +ATOM 75302 H2 TIP3 17012 20.447 -11.449 -19.744 1.00 0.00 TIP3 H +ATOM 75303 OH2 TIP3 17013 27.364 -8.512 -26.983 1.00 0.00 TIP3 O +ATOM 75304 H1 TIP3 17013 27.057 -7.639 -26.633 1.00 0.00 TIP3 H +ATOM 75305 H2 TIP3 17013 26.598 -9.052 -26.682 1.00 0.00 TIP3 H +ATOM 75306 OH2 TIP3 17014 34.718 -15.041 -26.378 1.00 0.00 TIP3 O +ATOM 75307 H1 TIP3 17014 34.134 -15.303 -27.114 1.00 0.00 TIP3 H +ATOM 75308 H2 TIP3 17014 34.798 -14.087 -26.598 1.00 0.00 TIP3 H +ATOM 75309 OH2 TIP3 17015 32.912 -6.193 -25.951 1.00 0.00 TIP3 O +ATOM 75310 H1 TIP3 17015 32.678 -7.065 -25.623 1.00 0.00 TIP3 H +ATOM 75311 H2 TIP3 17015 33.351 -6.383 -26.799 1.00 0.00 TIP3 H +ATOM 75312 OH2 TIP3 17016 18.524 -12.173 -28.216 1.00 0.00 TIP3 O +ATOM 75313 H1 TIP3 17016 19.074 -11.538 -27.731 1.00 0.00 TIP3 H +ATOM 75314 H2 TIP3 17016 17.619 -11.942 -27.923 1.00 0.00 TIP3 H +ATOM 75315 OH2 TIP3 17017 24.154 -9.396 -23.243 1.00 0.00 TIP3 O +ATOM 75316 H1 TIP3 17017 23.874 -8.481 -23.192 1.00 0.00 TIP3 H +ATOM 75317 H2 TIP3 17017 23.405 -9.851 -22.812 1.00 0.00 TIP3 H +ATOM 75318 OH2 TIP3 17018 22.581 -4.289 -23.332 1.00 0.00 TIP3 O +ATOM 75319 H1 TIP3 17018 21.770 -4.143 -23.797 1.00 0.00 TIP3 H +ATOM 75320 H2 TIP3 17018 23.155 -3.513 -23.508 1.00 0.00 TIP3 H +ATOM 75321 OH2 TIP3 17019 30.524 -8.087 -28.138 1.00 0.00 TIP3 O +ATOM 75322 H1 TIP3 17019 30.859 -8.499 -27.314 1.00 0.00 TIP3 H +ATOM 75323 H2 TIP3 17019 29.587 -8.023 -27.926 1.00 0.00 TIP3 H +ATOM 75324 OH2 TIP3 17020 34.886 -3.811 -27.773 1.00 0.00 TIP3 O +ATOM 75325 H1 TIP3 17020 35.498 -3.175 -28.193 1.00 0.00 TIP3 H +ATOM 75326 H2 TIP3 17020 34.167 -3.175 -27.570 1.00 0.00 TIP3 H +ATOM 75327 OH2 TIP3 17021 31.211 -9.500 -25.925 1.00 0.00 TIP3 O +ATOM 75328 H1 TIP3 17021 30.974 -10.247 -25.335 1.00 0.00 TIP3 H +ATOM 75329 H2 TIP3 17021 32.173 -9.470 -25.771 1.00 0.00 TIP3 H +ATOM 75330 OH2 TIP3 17022 24.831 -7.444 -29.830 1.00 0.00 TIP3 O +ATOM 75331 H1 TIP3 17022 24.596 -8.231 -30.321 1.00 0.00 TIP3 H +ATOM 75332 H2 TIP3 17022 24.163 -7.400 -29.120 1.00 0.00 TIP3 H +ATOM 75333 OH2 TIP3 17023 23.164 -7.695 -27.031 1.00 0.00 TIP3 O +ATOM 75334 H1 TIP3 17023 23.735 -8.087 -26.363 1.00 0.00 TIP3 H +ATOM 75335 H2 TIP3 17023 23.493 -6.761 -27.047 1.00 0.00 TIP3 H +ATOM 75336 OH2 TIP3 17024 19.918 -10.286 -26.616 1.00 0.00 TIP3 O +ATOM 75337 H1 TIP3 17024 19.153 -9.834 -26.208 1.00 0.00 TIP3 H +ATOM 75338 H2 TIP3 17024 20.408 -9.532 -27.000 1.00 0.00 TIP3 H +ATOM 75339 OH2 TIP3 17025 28.472 -18.031 -25.276 1.00 0.00 TIP3 O +ATOM 75340 H1 TIP3 17025 28.679 -17.595 -26.130 1.00 0.00 TIP3 H +ATOM 75341 H2 TIP3 17025 29.080 -17.605 -24.657 1.00 0.00 TIP3 H +ATOM 75342 OH2 TIP3 17026 26.297 -5.921 -26.391 1.00 0.00 TIP3 O +ATOM 75343 H1 TIP3 17026 25.421 -5.471 -26.397 1.00 0.00 TIP3 H +ATOM 75344 H2 TIP3 17026 26.699 -5.285 -27.014 1.00 0.00 TIP3 H +ATOM 75345 OH2 TIP3 17027 25.681 -16.235 -24.504 1.00 0.00 TIP3 O +ATOM 75346 H1 TIP3 17027 26.484 -15.682 -24.390 1.00 0.00 TIP3 H +ATOM 75347 H2 TIP3 17027 25.434 -16.458 -23.585 1.00 0.00 TIP3 H +ATOM 75348 OH2 TIP3 17028 26.496 -19.198 -23.615 1.00 0.00 TIP3 O +ATOM 75349 H1 TIP3 17028 26.279 -18.505 -22.970 1.00 0.00 TIP3 H +ATOM 75350 H2 TIP3 17028 27.256 -18.749 -24.060 1.00 0.00 TIP3 H +ATOM 75351 OH2 TIP3 17029 23.880 -4.293 -25.542 1.00 0.00 TIP3 O +ATOM 75352 H1 TIP3 17029 23.787 -4.228 -26.530 1.00 0.00 TIP3 H +ATOM 75353 H2 TIP3 17029 22.966 -4.294 -25.264 1.00 0.00 TIP3 H +ATOM 75354 OH2 TIP3 17030 22.215 -18.124 -26.899 1.00 0.00 TIP3 O +ATOM 75355 H1 TIP3 17030 22.141 -17.240 -26.485 1.00 0.00 TIP3 H +ATOM 75356 H2 TIP3 17030 23.121 -18.366 -26.628 1.00 0.00 TIP3 H +ATOM 75357 OH2 TIP3 17031 20.420 -7.688 -27.858 1.00 0.00 TIP3 O +ATOM 75358 H1 TIP3 17031 21.134 -7.112 -27.527 1.00 0.00 TIP3 H +ATOM 75359 H2 TIP3 17031 20.956 -8.151 -28.531 1.00 0.00 TIP3 H +ATOM 75360 OH2 TIP3 17032 18.778 -15.015 -28.663 1.00 0.00 TIP3 O +ATOM 75361 H1 TIP3 17032 18.842 -14.051 -28.534 1.00 0.00 TIP3 H +ATOM 75362 H2 TIP3 17032 17.919 -15.146 -29.079 1.00 0.00 TIP3 H +ATOM 75363 OH2 TIP3 17033 19.493 -20.197 -20.005 1.00 0.00 TIP3 O +ATOM 75364 H1 TIP3 17033 19.380 -20.202 -20.971 1.00 0.00 TIP3 H +ATOM 75365 H2 TIP3 17033 19.259 -21.086 -19.724 1.00 0.00 TIP3 H +ATOM 75366 OH2 TIP3 17034 18.560 -6.249 -23.771 1.00 0.00 TIP3 O +ATOM 75367 H1 TIP3 17034 17.689 -5.887 -23.945 1.00 0.00 TIP3 H +ATOM 75368 H2 TIP3 17034 18.994 -5.875 -24.549 1.00 0.00 TIP3 H +ATOM 75369 OH2 TIP3 17035 26.719 -5.202 -29.634 1.00 0.00 TIP3 O +ATOM 75370 H1 TIP3 17035 25.920 -5.681 -29.310 1.00 0.00 TIP3 H +ATOM 75371 H2 TIP3 17035 27.339 -5.914 -29.750 1.00 0.00 TIP3 H +ATOM 75372 OH2 TIP3 17036 31.120 -5.535 -29.392 1.00 0.00 TIP3 O +ATOM 75373 H1 TIP3 17036 31.452 -6.265 -28.844 1.00 0.00 TIP3 H +ATOM 75374 H2 TIP3 17036 31.910 -5.259 -29.878 1.00 0.00 TIP3 H +ATOM 75375 OH2 TIP3 17037 22.001 -9.528 -29.569 1.00 0.00 TIP3 O +ATOM 75376 H1 TIP3 17037 22.165 -10.235 -28.929 1.00 0.00 TIP3 H +ATOM 75377 H2 TIP3 17037 22.804 -9.606 -30.116 1.00 0.00 TIP3 H +ATOM 75378 OH2 TIP3 17038 27.488 -8.386 -29.758 1.00 0.00 TIP3 O +ATOM 75379 H1 TIP3 17038 27.045 -8.210 -28.903 1.00 0.00 TIP3 H +ATOM 75380 H2 TIP3 17038 27.062 -9.237 -29.998 1.00 0.00 TIP3 H +ATOM 75381 OH2 TIP3 17039 23.205 -11.503 -27.069 1.00 0.00 TIP3 O +ATOM 75382 H1 TIP3 17039 22.682 -12.042 -26.460 1.00 0.00 TIP3 H +ATOM 75383 H2 TIP3 17039 23.525 -12.172 -27.711 1.00 0.00 TIP3 H +ATOM 75384 OH2 TIP3 17040 24.333 -13.310 -28.937 1.00 0.00 TIP3 O +ATOM 75385 H1 TIP3 17040 24.148 -13.335 -29.892 1.00 0.00 TIP3 H +ATOM 75386 H2 TIP3 17040 25.303 -13.239 -28.842 1.00 0.00 TIP3 H +ATOM 75387 OH2 TIP3 17041 33.619 -10.996 -29.476 1.00 0.00 TIP3 O +ATOM 75388 H1 TIP3 17041 33.421 -11.285 -30.375 1.00 0.00 TIP3 H +ATOM 75389 H2 TIP3 17041 33.697 -10.017 -29.631 1.00 0.00 TIP3 H +ATOM 75390 OH2 TIP3 17042 24.161 -2.114 -27.651 1.00 0.00 TIP3 O +ATOM 75391 H1 TIP3 17042 25.029 -2.556 -27.679 1.00 0.00 TIP3 H +ATOM 75392 H2 TIP3 17042 24.043 -2.004 -28.594 1.00 0.00 TIP3 H +ATOM 75393 OH2 TIP3 17043 17.686 -8.069 -28.299 1.00 0.00 TIP3 O +ATOM 75394 H1 TIP3 17043 18.646 -7.902 -28.181 1.00 0.00 TIP3 H +ATOM 75395 H2 TIP3 17043 17.746 -8.676 -29.071 1.00 0.00 TIP3 H +ATOM 75396 OH2 TIP3 17044 34.100 -9.967 -25.449 1.00 0.00 TIP3 O +ATOM 75397 H1 TIP3 17044 35.016 -9.645 -25.358 1.00 0.00 TIP3 H +ATOM 75398 H2 TIP3 17044 34.130 -10.749 -24.859 1.00 0.00 TIP3 H +ATOM 75399 OH2 TIP3 17045 34.421 -11.887 -23.636 1.00 0.00 TIP3 O +ATOM 75400 H1 TIP3 17045 33.763 -12.544 -23.297 1.00 0.00 TIP3 H +ATOM 75401 H2 TIP3 17045 35.067 -11.826 -22.923 1.00 0.00 TIP3 H +ATOM 75402 OH2 TIP3 17046 34.865 -12.122 -27.214 1.00 0.00 TIP3 O +ATOM 75403 H1 TIP3 17046 34.273 -11.827 -27.943 1.00 0.00 TIP3 H +ATOM 75404 H2 TIP3 17046 34.723 -11.399 -26.579 1.00 0.00 TIP3 H +ATOM 75405 OH2 TIP3 17047 33.184 -14.917 -28.729 1.00 0.00 TIP3 O +ATOM 75406 H1 TIP3 17047 33.286 -14.266 -29.438 1.00 0.00 TIP3 H +ATOM 75407 H2 TIP3 17047 33.023 -15.749 -29.226 1.00 0.00 TIP3 H +ATOM 75408 OH2 TIP3 17048 32.362 -13.523 -23.008 1.00 0.00 TIP3 O +ATOM 75409 H1 TIP3 17048 32.170 -14.479 -23.097 1.00 0.00 TIP3 H +ATOM 75410 H2 TIP3 17048 31.923 -13.343 -22.171 1.00 0.00 TIP3 H +ATOM 75411 OH2 TIP3 17049 32.491 -17.479 -29.670 1.00 0.00 TIP3 O +ATOM 75412 H1 TIP3 17049 33.014 -17.877 -28.942 1.00 0.00 TIP3 H +ATOM 75413 H2 TIP3 17049 31.598 -17.820 -29.490 1.00 0.00 TIP3 H +ATOM 75414 OH2 TIP3 17050 32.000 -15.840 -24.794 1.00 0.00 TIP3 O +ATOM 75415 H1 TIP3 17050 32.245 -16.731 -24.467 1.00 0.00 TIP3 H +ATOM 75416 H2 TIP3 17050 32.875 -15.483 -24.964 1.00 0.00 TIP3 H +ATOM 75417 OH2 TIP3 17051 32.710 -18.638 -24.587 1.00 0.00 TIP3 O +ATOM 75418 H1 TIP3 17051 32.869 -19.018 -23.695 1.00 0.00 TIP3 H +ATOM 75419 H2 TIP3 17051 32.071 -19.264 -24.977 1.00 0.00 TIP3 H +ATOM 75420 OH2 TIP3 17052 18.071 -17.837 -20.035 1.00 0.00 TIP3 O +ATOM 75421 H1 TIP3 17052 18.602 -18.628 -19.787 1.00 0.00 TIP3 H +ATOM 75422 H2 TIP3 17052 18.671 -17.169 -19.689 1.00 0.00 TIP3 H +ATOM 75423 OH2 TIP3 17053 34.487 -18.597 -27.992 1.00 0.00 TIP3 O +ATOM 75424 H1 TIP3 17053 34.878 -19.322 -28.526 1.00 0.00 TIP3 H +ATOM 75425 H2 TIP3 17053 35.206 -17.949 -27.933 1.00 0.00 TIP3 H +ATOM 75426 OH2 TIP3 17054 16.766 -18.509 -24.860 1.00 0.00 TIP3 O +ATOM 75427 H1 TIP3 17054 15.838 -18.376 -25.082 1.00 0.00 TIP3 H +ATOM 75428 H2 TIP3 17054 17.222 -18.071 -25.600 1.00 0.00 TIP3 H +ATOM 75429 OH2 TIP3 17055 31.547 -3.703 -22.969 1.00 0.00 TIP3 O +ATOM 75430 H1 TIP3 17055 32.285 -3.855 -23.584 1.00 0.00 TIP3 H +ATOM 75431 H2 TIP3 17055 31.960 -3.145 -22.268 1.00 0.00 TIP3 H +ATOM 75432 OH2 TIP3 17056 33.760 -19.742 -22.215 1.00 0.00 TIP3 O +ATOM 75433 H1 TIP3 17056 34.457 -20.258 -22.661 1.00 0.00 TIP3 H +ATOM 75434 H2 TIP3 17056 34.183 -18.855 -22.128 1.00 0.00 TIP3 H +ATOM 75435 OH2 TIP3 17057 19.304 -20.366 -22.756 1.00 0.00 TIP3 O +ATOM 75436 H1 TIP3 17057 18.495 -20.543 -23.253 1.00 0.00 TIP3 H +ATOM 75437 H2 TIP3 17057 19.742 -21.232 -22.771 1.00 0.00 TIP3 H +ATOM 75438 OH2 TIP3 17058 18.087 -20.561 -27.040 1.00 0.00 TIP3 O +ATOM 75439 H1 TIP3 17058 18.574 -19.883 -27.526 1.00 0.00 TIP3 H +ATOM 75440 H2 TIP3 17058 17.504 -20.065 -26.456 1.00 0.00 TIP3 H +ATOM 75441 OH2 TIP3 17059 23.837 -20.460 -22.980 1.00 0.00 TIP3 O +ATOM 75442 H1 TIP3 17059 24.685 -19.997 -22.991 1.00 0.00 TIP3 H +ATOM 75443 H2 TIP3 17059 23.664 -20.549 -22.042 1.00 0.00 TIP3 H +ATOM 75444 OH2 TIP3 17060 30.737 -20.386 -25.593 1.00 0.00 TIP3 O +ATOM 75445 H1 TIP3 17060 29.996 -19.773 -25.724 1.00 0.00 TIP3 H +ATOM 75446 H2 TIP3 17060 30.284 -21.204 -25.291 1.00 0.00 TIP3 H +ATOM 75447 OH2 TIP3 17061 17.971 -4.649 -25.966 1.00 0.00 TIP3 O +ATOM 75448 H1 TIP3 17061 17.286 -4.679 -26.663 1.00 0.00 TIP3 H +ATOM 75449 H2 TIP3 17061 17.981 -3.686 -25.834 1.00 0.00 TIP3 H +ATOM 75450 OH2 TIP3 17062 19.878 -18.635 -28.474 1.00 0.00 TIP3 O +ATOM 75451 H1 TIP3 17062 20.379 -19.288 -28.986 1.00 0.00 TIP3 H +ATOM 75452 H2 TIP3 17062 20.539 -18.366 -27.807 1.00 0.00 TIP3 H +ATOM 75453 OH2 TIP3 17063 24.968 -18.379 -26.047 1.00 0.00 TIP3 O +ATOM 75454 H1 TIP3 17063 25.212 -18.979 -25.322 1.00 0.00 TIP3 H +ATOM 75455 H2 TIP3 17063 25.034 -17.516 -25.578 1.00 0.00 TIP3 H +ATOM 75456 OH2 TIP3 17064 26.821 -3.433 -27.589 1.00 0.00 TIP3 O +ATOM 75457 H1 TIP3 17064 27.692 -3.035 -27.818 1.00 0.00 TIP3 H +ATOM 75458 H2 TIP3 17064 26.609 -3.890 -28.425 1.00 0.00 TIP3 H +ATOM 75459 OH2 TIP3 17065 33.499 -3.819 -24.898 1.00 0.00 TIP3 O +ATOM 75460 H1 TIP3 17065 33.347 -4.622 -25.448 1.00 0.00 TIP3 H +ATOM 75461 H2 TIP3 17065 33.414 -3.107 -25.570 1.00 0.00 TIP3 H +ATOM 75462 OH2 TIP3 17066 19.673 -3.704 -29.036 1.00 0.00 TIP3 O +ATOM 75463 H1 TIP3 17066 19.521 -3.408 -28.132 1.00 0.00 TIP3 H +ATOM 75464 H2 TIP3 17066 20.522 -4.193 -28.948 1.00 0.00 TIP3 H +ATOM 75465 OH2 TIP3 17067 35.968 -14.257 -23.851 1.00 0.00 TIP3 O +ATOM 75466 H1 TIP3 17067 35.560 -13.387 -23.941 1.00 0.00 TIP3 H +ATOM 75467 H2 TIP3 17067 35.370 -14.834 -24.335 1.00 0.00 TIP3 H +ATOM 75468 OH2 TIP3 17068 36.693 -8.833 -25.438 1.00 0.00 TIP3 O +ATOM 75469 H1 TIP3 17068 36.462 -8.457 -26.304 1.00 0.00 TIP3 H +ATOM 75470 H2 TIP3 17068 36.815 -8.007 -24.931 1.00 0.00 TIP3 H +ATOM 75471 OH2 TIP3 17069 39.922 -12.009 -25.068 1.00 0.00 TIP3 O +ATOM 75472 H1 TIP3 17069 39.551 -11.194 -25.448 1.00 0.00 TIP3 H +ATOM 75473 H2 TIP3 17069 39.181 -12.609 -24.992 1.00 0.00 TIP3 H +ATOM 75474 OH2 TIP3 17070 38.886 -4.447 -23.061 1.00 0.00 TIP3 O +ATOM 75475 H1 TIP3 17070 38.954 -4.502 -22.100 1.00 0.00 TIP3 H +ATOM 75476 H2 TIP3 17070 37.936 -4.496 -23.197 1.00 0.00 TIP3 H +ATOM 75477 OH2 TIP3 17071 35.334 -17.523 -22.218 1.00 0.00 TIP3 O +ATOM 75478 H1 TIP3 17071 35.978 -17.508 -21.486 1.00 0.00 TIP3 H +ATOM 75479 H2 TIP3 17071 35.822 -17.924 -22.954 1.00 0.00 TIP3 H +ATOM 75480 OH2 TIP3 17072 36.674 -16.828 -26.819 1.00 0.00 TIP3 O +ATOM 75481 H1 TIP3 17072 37.168 -16.260 -27.442 1.00 0.00 TIP3 H +ATOM 75482 H2 TIP3 17072 36.001 -16.177 -26.524 1.00 0.00 TIP3 H +ATOM 75483 OH2 TIP3 17073 38.433 -15.566 -23.388 1.00 0.00 TIP3 O +ATOM 75484 H1 TIP3 17073 37.467 -15.508 -23.388 1.00 0.00 TIP3 H +ATOM 75485 H2 TIP3 17073 38.651 -16.503 -23.270 1.00 0.00 TIP3 H +ATOM 75486 OH2 TIP3 17074 -40.762 -18.540 -23.666 1.00 0.00 TIP3 O +ATOM 75487 H1 TIP3 17074 -40.796 -19.494 -23.476 1.00 0.00 TIP3 H +ATOM 75488 H2 TIP3 17074 -39.839 -18.469 -23.960 1.00 0.00 TIP3 H +ATOM 75489 OH2 TIP3 17075 37.397 -12.198 -28.209 1.00 0.00 TIP3 O +ATOM 75490 H1 TIP3 17075 37.939 -11.546 -27.723 1.00 0.00 TIP3 H +ATOM 75491 H2 TIP3 17075 36.482 -11.944 -27.956 1.00 0.00 TIP3 H +ATOM 75492 OH2 TIP3 17076 38.735 -10.281 -26.736 1.00 0.00 TIP3 O +ATOM 75493 H1 TIP3 17076 38.049 -9.904 -26.160 1.00 0.00 TIP3 H +ATOM 75494 H2 TIP3 17076 39.227 -9.481 -26.949 1.00 0.00 TIP3 H +ATOM 75495 OH2 TIP3 17077 39.113 -7.725 -27.822 1.00 0.00 TIP3 O +ATOM 75496 H1 TIP3 17077 39.746 -7.095 -27.444 1.00 0.00 TIP3 H +ATOM 75497 H2 TIP3 17077 39.735 -8.099 -28.469 1.00 0.00 TIP3 H +ATOM 75498 OH2 TIP3 17078 37.604 -14.982 -28.681 1.00 0.00 TIP3 O +ATOM 75499 H1 TIP3 17078 37.634 -14.017 -28.526 1.00 0.00 TIP3 H +ATOM 75500 H2 TIP3 17078 36.716 -15.117 -29.020 1.00 0.00 TIP3 H +ATOM 75501 OH2 TIP3 17079 37.283 -6.467 -23.919 1.00 0.00 TIP3 O +ATOM 75502 H1 TIP3 17079 36.547 -5.846 -23.862 1.00 0.00 TIP3 H +ATOM 75503 H2 TIP3 17079 37.865 -5.949 -24.503 1.00 0.00 TIP3 H +ATOM 75504 OH2 TIP3 17080 36.493 -7.953 -28.353 1.00 0.00 TIP3 O +ATOM 75505 H1 TIP3 17080 37.452 -7.897 -28.143 1.00 0.00 TIP3 H +ATOM 75506 H2 TIP3 17080 36.514 -8.622 -29.079 1.00 0.00 TIP3 H +ATOM 75507 OH2 TIP3 17081 35.342 -2.575 -23.381 1.00 0.00 TIP3 O +ATOM 75508 H1 TIP3 17081 34.663 -3.061 -23.892 1.00 0.00 TIP3 H +ATOM 75509 H2 TIP3 17081 35.630 -3.264 -22.755 1.00 0.00 TIP3 H +ATOM 75510 OH2 TIP3 17082 36.198 -4.496 -21.552 1.00 0.00 TIP3 O +ATOM 75511 H1 TIP3 17082 35.811 -5.345 -21.339 1.00 0.00 TIP3 H +ATOM 75512 H2 TIP3 17082 36.341 -4.172 -20.647 1.00 0.00 TIP3 H +ATOM 75513 OH2 TIP3 17083 36.938 -17.898 -19.835 1.00 0.00 TIP3 O +ATOM 75514 H1 TIP3 17083 37.558 -18.628 -19.844 1.00 0.00 TIP3 H +ATOM 75515 H2 TIP3 17083 37.519 -17.126 -19.735 1.00 0.00 TIP3 H +ATOM 75516 OH2 TIP3 17084 35.688 -18.573 -24.921 1.00 0.00 TIP3 O +ATOM 75517 H1 TIP3 17084 34.746 -18.358 -25.007 1.00 0.00 TIP3 H +ATOM 75518 H2 TIP3 17084 36.109 -18.016 -25.594 1.00 0.00 TIP3 H +ATOM 75519 OH2 TIP3 17085 39.492 -5.324 -20.240 1.00 0.00 TIP3 O +ATOM 75520 H1 TIP3 17085 39.448 -6.279 -20.225 1.00 0.00 TIP3 H +ATOM 75521 H2 TIP3 17085 40.336 -5.087 -19.843 1.00 0.00 TIP3 H +ATOM 75522 OH2 TIP3 17086 37.971 -20.443 -22.506 1.00 0.00 TIP3 O +ATOM 75523 H1 TIP3 17086 37.339 -20.539 -23.241 1.00 0.00 TIP3 H +ATOM 75524 H2 TIP3 17086 38.601 -21.160 -22.669 1.00 0.00 TIP3 H +ATOM 75525 OH2 TIP3 17087 36.866 -20.600 -27.005 1.00 0.00 TIP3 O +ATOM 75526 H1 TIP3 17087 37.411 -19.929 -27.472 1.00 0.00 TIP3 H +ATOM 75527 H2 TIP3 17087 36.312 -20.045 -26.428 1.00 0.00 TIP3 H +ATOM 75528 OH2 TIP3 17088 36.835 -4.605 -25.911 1.00 0.00 TIP3 O +ATOM 75529 H1 TIP3 17088 36.167 -4.673 -26.620 1.00 0.00 TIP3 H +ATOM 75530 H2 TIP3 17088 36.850 -3.632 -25.822 1.00 0.00 TIP3 H +ATOM 75531 OH2 TIP3 17089 38.758 -18.675 -28.442 1.00 0.00 TIP3 O +ATOM 75532 H1 TIP3 17089 39.384 -19.252 -28.919 1.00 0.00 TIP3 H +ATOM 75533 H2 TIP3 17089 39.420 -18.283 -27.844 1.00 0.00 TIP3 H +ATOM 75534 OH2 TIP3 17090 38.575 -3.731 -29.028 1.00 0.00 TIP3 O +ATOM 75535 H1 TIP3 17090 38.289 -3.328 -28.189 1.00 0.00 TIP3 H +ATOM 75536 H2 TIP3 17090 39.384 -4.194 -28.820 1.00 0.00 TIP3 H +ATOM 75537 OH2 TIP3 17091 -39.317 4.505 -23.965 1.00 0.00 TIP3 O +ATOM 75538 H1 TIP3 17091 -39.670 5.417 -23.857 1.00 0.00 TIP3 H +ATOM 75539 H2 TIP3 17091 -40.084 4.034 -24.290 1.00 0.00 TIP3 H +ATOM 75540 OH2 TIP3 17092 -26.498 1.708 -23.026 1.00 0.00 TIP3 O +ATOM 75541 H1 TIP3 17092 -26.098 1.700 -22.157 1.00 0.00 TIP3 H +ATOM 75542 H2 TIP3 17092 -26.338 2.585 -23.389 1.00 0.00 TIP3 H +ATOM 75543 OH2 TIP3 17093 -32.901 5.838 -21.403 1.00 0.00 TIP3 O +ATOM 75544 H1 TIP3 17093 -32.217 5.376 -20.876 1.00 0.00 TIP3 H +ATOM 75545 H2 TIP3 17093 -33.410 5.095 -21.758 1.00 0.00 TIP3 H +ATOM 75546 OH2 TIP3 17094 -38.709 10.079 -25.456 1.00 0.00 TIP3 O +ATOM 75547 H1 TIP3 17094 -39.052 10.405 -26.286 1.00 0.00 TIP3 H +ATOM 75548 H2 TIP3 17094 -38.666 10.869 -24.897 1.00 0.00 TIP3 H +ATOM 75549 OH2 TIP3 17095 -25.804 11.399 -23.580 1.00 0.00 TIP3 O +ATOM 75550 H1 TIP3 17095 -25.864 10.714 -24.267 1.00 0.00 TIP3 H +ATOM 75551 H2 TIP3 17095 -25.468 10.932 -22.808 1.00 0.00 TIP3 H +ATOM 75552 OH2 TIP3 17096 -29.619 6.914 -25.427 1.00 0.00 TIP3 O +ATOM 75553 H1 TIP3 17096 -30.146 7.615 -25.844 1.00 0.00 TIP3 H +ATOM 75554 H2 TIP3 17096 -28.797 6.923 -25.961 1.00 0.00 TIP3 H +ATOM 75555 OH2 TIP3 17097 -29.442 5.472 -28.352 1.00 0.00 TIP3 O +ATOM 75556 H1 TIP3 17097 -28.738 5.481 -27.675 1.00 0.00 TIP3 H +ATOM 75557 H2 TIP3 17097 -29.182 4.681 -28.845 1.00 0.00 TIP3 H +ATOM 75558 OH2 TIP3 17098 -25.999 7.189 -24.328 1.00 0.00 TIP3 O +ATOM 75559 H1 TIP3 17098 -26.849 7.218 -23.859 1.00 0.00 TIP3 H +ATOM 75560 H2 TIP3 17098 -25.590 6.398 -23.917 1.00 0.00 TIP3 H +ATOM 75561 OH2 TIP3 17099 -34.445 7.793 -22.570 1.00 0.00 TIP3 O +ATOM 75562 H1 TIP3 17099 -34.975 7.278 -23.209 1.00 0.00 TIP3 H +ATOM 75563 H2 TIP3 17099 -33.994 7.095 -22.027 1.00 0.00 TIP3 H +ATOM 75564 OH2 TIP3 17100 -27.196 6.354 -26.755 1.00 0.00 TIP3 O +ATOM 75565 H1 TIP3 17100 -26.615 6.504 -25.983 1.00 0.00 TIP3 H +ATOM 75566 H2 TIP3 17100 -26.715 6.798 -27.501 1.00 0.00 TIP3 H +ATOM 75567 OH2 TIP3 17101 -29.613 12.986 -23.099 1.00 0.00 TIP3 O +ATOM 75568 H1 TIP3 17101 -29.009 13.470 -22.546 1.00 0.00 TIP3 H +ATOM 75569 H2 TIP3 17101 -30.022 13.680 -23.638 1.00 0.00 TIP3 H +ATOM 75570 OH2 TIP3 17102 -23.455 -2.011 -26.906 1.00 0.00 TIP3 O +ATOM 75571 H1 TIP3 17102 -24.376 -1.877 -26.574 1.00 0.00 TIP3 H +ATOM 75572 H2 TIP3 17102 -23.253 -1.108 -27.216 1.00 0.00 TIP3 H +ATOM 75573 OH2 TIP3 17103 -35.465 6.801 -24.998 1.00 0.00 TIP3 O +ATOM 75574 H1 TIP3 17103 -35.916 7.575 -25.410 1.00 0.00 TIP3 H +ATOM 75575 H2 TIP3 17103 -36.165 6.145 -25.051 1.00 0.00 TIP3 H +ATOM 75576 OH2 TIP3 17104 -22.351 12.419 -28.393 1.00 0.00 TIP3 O +ATOM 75577 H1 TIP3 17104 -22.146 13.362 -28.305 1.00 0.00 TIP3 H +ATOM 75578 H2 TIP3 17104 -21.454 12.051 -28.466 1.00 0.00 TIP3 H +ATOM 75579 OH2 TIP3 17105 -30.014 15.923 -24.847 1.00 0.00 TIP3 O +ATOM 75580 H1 TIP3 17105 -30.112 15.866 -25.818 1.00 0.00 TIP3 H +ATOM 75581 H2 TIP3 17105 -30.013 16.886 -24.684 1.00 0.00 TIP3 H +ATOM 75582 OH2 TIP3 17106 -26.967 15.148 -27.895 1.00 0.00 TIP3 O +ATOM 75583 H1 TIP3 17106 -26.459 14.403 -28.304 1.00 0.00 TIP3 H +ATOM 75584 H2 TIP3 17106 -26.912 14.916 -26.944 1.00 0.00 TIP3 H +ATOM 75585 OH2 TIP3 17107 -27.265 15.075 -25.128 1.00 0.00 TIP3 O +ATOM 75586 H1 TIP3 17107 -28.220 15.176 -24.976 1.00 0.00 TIP3 H +ATOM 75587 H2 TIP3 17107 -27.018 14.374 -24.500 1.00 0.00 TIP3 H +ATOM 75588 OH2 TIP3 17108 -25.712 7.333 -28.861 1.00 0.00 TIP3 O +ATOM 75589 H1 TIP3 17108 -25.813 7.184 -29.826 1.00 0.00 TIP3 H +ATOM 75590 H2 TIP3 17108 -24.904 7.868 -28.886 1.00 0.00 TIP3 H +ATOM 75591 OH2 TIP3 17109 -30.229 1.376 -28.361 1.00 0.00 TIP3 O +ATOM 75592 H1 TIP3 17109 -30.454 1.136 -27.454 1.00 0.00 TIP3 H +ATOM 75593 H2 TIP3 17109 -30.284 0.471 -28.772 1.00 0.00 TIP3 H +ATOM 75594 OH2 TIP3 17110 -34.432 4.221 -23.009 1.00 0.00 TIP3 O +ATOM 75595 H1 TIP3 17110 -35.274 3.764 -23.044 1.00 0.00 TIP3 H +ATOM 75596 H2 TIP3 17110 -33.924 3.817 -23.741 1.00 0.00 TIP3 H +ATOM 75597 OH2 TIP3 17111 -28.544 5.086 -24.066 1.00 0.00 TIP3 O +ATOM 75598 H1 TIP3 17111 -29.222 5.530 -24.616 1.00 0.00 TIP3 H +ATOM 75599 H2 TIP3 17111 -28.297 4.335 -24.638 1.00 0.00 TIP3 H +ATOM 75600 OH2 TIP3 17112 -33.395 1.787 -29.228 1.00 0.00 TIP3 O +ATOM 75601 H1 TIP3 17112 -33.806 1.148 -28.620 1.00 0.00 TIP3 H +ATOM 75602 H2 TIP3 17112 -34.092 2.020 -29.853 1.00 0.00 TIP3 H +ATOM 75603 OH2 TIP3 17113 -39.586 1.780 -21.894 1.00 0.00 TIP3 O +ATOM 75604 H1 TIP3 17113 -39.212 1.117 -21.327 1.00 0.00 TIP3 H +ATOM 75605 H2 TIP3 17113 -40.000 1.232 -22.578 1.00 0.00 TIP3 H +ATOM 75606 OH2 TIP3 17114 -38.600 2.461 -26.493 1.00 0.00 TIP3 O +ATOM 75607 H1 TIP3 17114 -38.370 2.591 -27.451 1.00 0.00 TIP3 H +ATOM 75608 H2 TIP3 17114 -39.550 2.622 -26.568 1.00 0.00 TIP3 H +ATOM 75609 OH2 TIP3 17115 -31.882 1.513 -21.968 1.00 0.00 TIP3 O +ATOM 75610 H1 TIP3 17115 -32.774 1.666 -21.653 1.00 0.00 TIP3 H +ATOM 75611 H2 TIP3 17115 -31.363 1.597 -21.168 1.00 0.00 TIP3 H +ATOM 75612 OH2 TIP3 17116 -33.657 3.461 -25.649 1.00 0.00 TIP3 O +ATOM 75613 H1 TIP3 17116 -32.716 3.390 -25.324 1.00 0.00 TIP3 H +ATOM 75614 H2 TIP3 17116 -33.575 4.099 -26.378 1.00 0.00 TIP3 H +ATOM 75615 OH2 TIP3 17117 -34.676 4.505 -27.877 1.00 0.00 TIP3 O +ATOM 75616 H1 TIP3 17117 -35.185 4.043 -28.574 1.00 0.00 TIP3 H +ATOM 75617 H2 TIP3 17117 -33.856 4.647 -28.388 1.00 0.00 TIP3 H +ATOM 75618 OH2 TIP3 17118 -30.676 4.277 -20.094 1.00 0.00 TIP3 O +ATOM 75619 H1 TIP3 17118 -29.912 3.922 -20.571 1.00 0.00 TIP3 H +ATOM 75620 H2 TIP3 17118 -30.618 3.880 -19.223 1.00 0.00 TIP3 H +ATOM 75621 OH2 TIP3 17119 -35.518 0.610 -23.825 1.00 0.00 TIP3 O +ATOM 75622 H1 TIP3 17119 -35.871 -0.265 -23.541 1.00 0.00 TIP3 H +ATOM 75623 H2 TIP3 17119 -34.625 0.351 -24.096 1.00 0.00 TIP3 H +ATOM 75624 OH2 TIP3 17120 -31.185 8.933 -25.995 1.00 0.00 TIP3 O +ATOM 75625 H1 TIP3 17120 -31.982 8.750 -26.519 1.00 0.00 TIP3 H +ATOM 75626 H2 TIP3 17120 -31.474 9.297 -25.137 1.00 0.00 TIP3 H +ATOM 75627 OH2 TIP3 17121 -27.529 1.860 -27.908 1.00 0.00 TIP3 O +ATOM 75628 H1 TIP3 17121 -28.491 1.936 -27.893 1.00 0.00 TIP3 H +ATOM 75629 H2 TIP3 17121 -27.201 2.602 -27.347 1.00 0.00 TIP3 H +ATOM 75630 OH2 TIP3 17122 -26.731 3.702 -26.264 1.00 0.00 TIP3 O +ATOM 75631 H1 TIP3 17122 -25.929 3.555 -25.720 1.00 0.00 TIP3 H +ATOM 75632 H2 TIP3 17122 -26.617 4.580 -26.647 1.00 0.00 TIP3 H +ATOM 75633 OH2 TIP3 17123 -29.201 10.431 -26.967 1.00 0.00 TIP3 O +ATOM 75634 H1 TIP3 17123 -29.523 11.277 -26.596 1.00 0.00 TIP3 H +ATOM 75635 H2 TIP3 17123 -29.895 9.802 -26.693 1.00 0.00 TIP3 H +ATOM 75636 OH2 TIP3 17124 -21.884 3.797 -26.407 1.00 0.00 TIP3 O +ATOM 75637 H1 TIP3 17124 -22.436 3.567 -27.190 1.00 0.00 TIP3 H +ATOM 75638 H2 TIP3 17124 -21.778 4.759 -26.592 1.00 0.00 TIP3 H +ATOM 75639 OH2 TIP3 17125 -23.572 12.611 -25.965 1.00 0.00 TIP3 O +ATOM 75640 H1 TIP3 17125 -23.999 11.794 -25.701 1.00 0.00 TIP3 H +ATOM 75641 H2 TIP3 17125 -23.277 12.426 -26.877 1.00 0.00 TIP3 H +ATOM 75642 OH2 TIP3 17126 -33.839 11.828 -22.733 1.00 0.00 TIP3 O +ATOM 75643 H1 TIP3 17126 -33.344 12.627 -23.003 1.00 0.00 TIP3 H +ATOM 75644 H2 TIP3 17126 -34.686 11.983 -23.168 1.00 0.00 TIP3 H +ATOM 75645 OH2 TIP3 17127 -38.109 6.680 -28.203 1.00 0.00 TIP3 O +ATOM 75646 H1 TIP3 17127 -37.512 7.335 -27.794 1.00 0.00 TIP3 H +ATOM 75647 H2 TIP3 17127 -38.969 6.971 -27.887 1.00 0.00 TIP3 H +ATOM 75648 OH2 TIP3 17128 -32.498 9.523 -23.330 1.00 0.00 TIP3 O +ATOM 75649 H1 TIP3 17128 -32.739 10.438 -23.101 1.00 0.00 TIP3 H +ATOM 75650 H2 TIP3 17128 -33.070 9.057 -22.676 1.00 0.00 TIP3 H +ATOM 75651 OH2 TIP3 17129 -33.769 14.482 -23.590 1.00 0.00 TIP3 O +ATOM 75652 H1 TIP3 17129 -34.694 14.684 -23.738 1.00 0.00 TIP3 H +ATOM 75653 H2 TIP3 17129 -33.383 15.367 -23.409 1.00 0.00 TIP3 H +ATOM 75654 OH2 TIP3 17130 -26.085 10.770 -28.112 1.00 0.00 TIP3 O +ATOM 75655 H1 TIP3 17130 -25.789 10.259 -27.341 1.00 0.00 TIP3 H +ATOM 75656 H2 TIP3 17130 -27.025 10.539 -28.102 1.00 0.00 TIP3 H +ATOM 75657 OH2 TIP3 17131 -21.680 15.071 -27.904 1.00 0.00 TIP3 O +ATOM 75658 H1 TIP3 17131 -20.976 15.727 -28.074 1.00 0.00 TIP3 H +ATOM 75659 H2 TIP3 17131 -22.389 15.689 -27.616 1.00 0.00 TIP3 H +ATOM 75660 OH2 TIP3 17132 -25.304 9.453 -25.800 1.00 0.00 TIP3 O +ATOM 75661 H1 TIP3 17132 -25.541 8.608 -25.356 1.00 0.00 TIP3 H +ATOM 75662 H2 TIP3 17132 -24.335 9.398 -25.731 1.00 0.00 TIP3 H +ATOM 75663 OH2 TIP3 17133 -31.991 11.855 -29.651 1.00 0.00 TIP3 O +ATOM 75664 H1 TIP3 17133 -31.891 11.091 -30.245 1.00 0.00 TIP3 H +ATOM 75665 H2 TIP3 17133 -32.457 11.421 -28.911 1.00 0.00 TIP3 H +ATOM 75666 OH2 TIP3 17134 -33.249 11.344 -27.190 1.00 0.00 TIP3 O +ATOM 75667 H1 TIP3 17134 -32.906 10.890 -26.423 1.00 0.00 TIP3 H +ATOM 75668 H2 TIP3 17134 -33.145 12.289 -26.923 1.00 0.00 TIP3 H +ATOM 75669 OH2 TIP3 17135 -36.668 8.580 -26.669 1.00 0.00 TIP3 O +ATOM 75670 H1 TIP3 17135 -37.393 8.952 -26.124 1.00 0.00 TIP3 H +ATOM 75671 H2 TIP3 17135 -36.260 9.390 -27.029 1.00 0.00 TIP3 H +ATOM 75672 OH2 TIP3 17136 -27.361 0.417 -25.613 1.00 0.00 TIP3 O +ATOM 75673 H1 TIP3 17136 -27.752 1.068 -26.218 1.00 0.00 TIP3 H +ATOM 75674 H2 TIP3 17136 -27.528 0.943 -24.785 1.00 0.00 TIP3 H +ATOM 75675 OH2 TIP3 17137 -30.398 12.982 -26.471 1.00 0.00 TIP3 O +ATOM 75676 H1 TIP3 17137 -31.228 13.504 -26.430 1.00 0.00 TIP3 H +ATOM 75677 H2 TIP3 17137 -29.860 13.530 -27.063 1.00 0.00 TIP3 H +ATOM 75678 OH2 TIP3 17138 -31.673 3.216 -24.109 1.00 0.00 TIP3 O +ATOM 75679 H1 TIP3 17138 -30.766 3.372 -24.468 1.00 0.00 TIP3 H +ATOM 75680 H2 TIP3 17138 -31.304 2.476 -23.562 1.00 0.00 TIP3 H +ATOM 75681 OH2 TIP3 17139 -30.108 -0.556 -23.602 1.00 0.00 TIP3 O +ATOM 75682 H1 TIP3 17139 -30.400 0.196 -23.053 1.00 0.00 TIP3 H +ATOM 75683 H2 TIP3 17139 -29.414 0.000 -24.028 1.00 0.00 TIP3 H +ATOM 75684 OH2 TIP3 17140 -33.015 13.977 -26.448 1.00 0.00 TIP3 O +ATOM 75685 H1 TIP3 17140 -32.910 14.776 -27.032 1.00 0.00 TIP3 H +ATOM 75686 H2 TIP3 17140 -33.274 14.397 -25.613 1.00 0.00 TIP3 H +ATOM 75687 OH2 TIP3 17141 -34.329 0.739 -26.859 1.00 0.00 TIP3 O +ATOM 75688 H1 TIP3 17141 -34.174 1.651 -26.584 1.00 0.00 TIP3 H +ATOM 75689 H2 TIP3 17141 -33.415 0.411 -26.676 1.00 0.00 TIP3 H +ATOM 75690 OH2 TIP3 17142 -36.106 11.150 -27.867 1.00 0.00 TIP3 O +ATOM 75691 H1 TIP3 17142 -35.453 11.786 -27.542 1.00 0.00 TIP3 H +ATOM 75692 H2 TIP3 17142 -35.573 10.707 -28.556 1.00 0.00 TIP3 H +ATOM 75693 OH2 TIP3 17143 -37.786 3.876 -28.603 1.00 0.00 TIP3 O +ATOM 75694 H1 TIP3 17143 -37.829 4.840 -28.491 1.00 0.00 TIP3 H +ATOM 75695 H2 TIP3 17143 -38.641 3.633 -29.000 1.00 0.00 TIP3 H +ATOM 75696 OH2 TIP3 17144 -38.016 12.575 -23.786 1.00 0.00 TIP3 O +ATOM 75697 H1 TIP3 17144 -38.862 13.037 -23.857 1.00 0.00 TIP3 H +ATOM 75698 H2 TIP3 17144 -37.564 12.994 -24.531 1.00 0.00 TIP3 H +ATOM 75699 OH2 TIP3 17145 -29.976 13.687 -29.480 1.00 0.00 TIP3 O +ATOM 75700 H1 TIP3 17145 -30.663 13.002 -29.322 1.00 0.00 TIP3 H +ATOM 75701 H2 TIP3 17145 -29.254 13.096 -29.794 1.00 0.00 TIP3 H +ATOM 75702 OH2 TIP3 17146 -25.330 13.447 -29.253 1.00 0.00 TIP3 O +ATOM 75703 H1 TIP3 17146 -25.160 12.565 -28.872 1.00 0.00 TIP3 H +ATOM 75704 H2 TIP3 17146 -24.672 13.502 -29.955 1.00 0.00 TIP3 H +ATOM 75705 OH2 TIP3 17147 -34.528 9.336 -29.508 1.00 0.00 TIP3 O +ATOM 75706 H1 TIP3 17147 -34.421 8.545 -28.966 1.00 0.00 TIP3 H +ATOM 75707 H2 TIP3 17147 -33.790 9.223 -30.137 1.00 0.00 TIP3 H +ATOM 75708 OH2 TIP3 17148 -29.233 10.455 -29.785 1.00 0.00 TIP3 O +ATOM 75709 H1 TIP3 17148 -29.332 10.499 -28.821 1.00 0.00 TIP3 H +ATOM 75710 H2 TIP3 17148 -29.270 9.481 -29.929 1.00 0.00 TIP3 H +ATOM 75711 OH2 TIP3 17149 -33.454 7.281 -27.208 1.00 0.00 TIP3 O +ATOM 75712 H1 TIP3 17149 -34.061 6.689 -26.743 1.00 0.00 TIP3 H +ATOM 75713 H2 TIP3 17149 -33.053 6.674 -27.880 1.00 0.00 TIP3 H +ATOM 75714 OH2 TIP3 17150 -32.257 5.528 -28.841 1.00 0.00 TIP3 O +ATOM 75715 H1 TIP3 17150 -32.444 5.489 -29.810 1.00 0.00 TIP3 H +ATOM 75716 H2 TIP3 17150 -31.279 5.588 -28.840 1.00 0.00 TIP3 H +ATOM 75717 OH2 TIP3 17151 -22.929 7.836 -29.484 1.00 0.00 TIP3 O +ATOM 75718 H1 TIP3 17151 -23.147 7.552 -30.390 1.00 0.00 TIP3 H +ATOM 75719 H2 TIP3 17151 -22.898 8.827 -29.590 1.00 0.00 TIP3 H +ATOM 75720 OH2 TIP3 17152 -32.484 16.170 -27.721 1.00 0.00 TIP3 O +ATOM 75721 H1 TIP3 17152 -31.524 16.318 -27.668 1.00 0.00 TIP3 H +ATOM 75722 H2 TIP3 17152 -32.585 16.788 -28.484 1.00 0.00 TIP3 H +ATOM 75723 OH2 TIP3 17153 -38.649 10.933 -28.472 1.00 0.00 TIP3 O +ATOM 75724 H1 TIP3 17153 -37.703 10.961 -28.199 1.00 0.00 TIP3 H +ATOM 75725 H2 TIP3 17153 -38.655 10.181 -29.097 1.00 0.00 TIP3 H +ATOM 75726 OH2 TIP3 17154 40.660 15.937 -23.846 1.00 0.00 TIP3 O +ATOM 75727 H1 TIP3 17154 39.712 15.756 -23.980 1.00 0.00 TIP3 H +ATOM 75728 H2 TIP3 17154 40.598 15.875 -22.872 1.00 0.00 TIP3 H +ATOM 75729 OH2 TIP3 17155 -22.414 8.823 -25.491 1.00 0.00 TIP3 O +ATOM 75730 H1 TIP3 17155 -21.539 9.201 -25.331 1.00 0.00 TIP3 H +ATOM 75731 H2 TIP3 17155 -22.432 8.090 -24.835 1.00 0.00 TIP3 H +ATOM 75732 OH2 TIP3 17156 -22.044 6.783 -23.638 1.00 0.00 TIP3 O +ATOM 75733 H1 TIP3 17156 -22.838 6.381 -23.204 1.00 0.00 TIP3 H +ATOM 75734 H2 TIP3 17156 -21.558 7.054 -22.843 1.00 0.00 TIP3 H +ATOM 75735 OH2 TIP3 17157 -21.744 6.709 -27.223 1.00 0.00 TIP3 O +ATOM 75736 H1 TIP3 17157 -22.319 7.006 -27.963 1.00 0.00 TIP3 H +ATOM 75737 H2 TIP3 17157 -21.902 7.425 -26.580 1.00 0.00 TIP3 H +ATOM 75738 OH2 TIP3 17158 -23.371 3.923 -28.745 1.00 0.00 TIP3 O +ATOM 75739 H1 TIP3 17158 -23.290 4.572 -29.455 1.00 0.00 TIP3 H +ATOM 75740 H2 TIP3 17158 -23.588 3.091 -29.219 1.00 0.00 TIP3 H +ATOM 75741 OH2 TIP3 17159 -24.301 5.341 -23.059 1.00 0.00 TIP3 O +ATOM 75742 H1 TIP3 17159 -24.464 4.384 -23.125 1.00 0.00 TIP3 H +ATOM 75743 H2 TIP3 17159 -24.454 5.540 -22.124 1.00 0.00 TIP3 H +ATOM 75744 OH2 TIP3 17160 -24.125 1.422 -29.600 1.00 0.00 TIP3 O +ATOM 75745 H1 TIP3 17160 -23.556 0.953 -28.961 1.00 0.00 TIP3 H +ATOM 75746 H2 TIP3 17160 -25.006 1.008 -29.486 1.00 0.00 TIP3 H +ATOM 75747 OH2 TIP3 17161 -24.555 3.019 -24.717 1.00 0.00 TIP3 O +ATOM 75748 H1 TIP3 17161 -24.342 2.075 -24.545 1.00 0.00 TIP3 H +ATOM 75749 H2 TIP3 17161 -23.700 3.374 -24.964 1.00 0.00 TIP3 H +ATOM 75750 OH2 TIP3 17162 -23.855 0.218 -24.608 1.00 0.00 TIP3 O +ATOM 75751 H1 TIP3 17162 -23.774 -0.162 -23.718 1.00 0.00 TIP3 H +ATOM 75752 H2 TIP3 17162 -24.532 -0.364 -25.018 1.00 0.00 TIP3 H +ATOM 75753 OH2 TIP3 17163 -22.095 0.281 -28.000 1.00 0.00 TIP3 O +ATOM 75754 H1 TIP3 17163 -21.653 -0.409 -28.532 1.00 0.00 TIP3 H +ATOM 75755 H2 TIP3 17163 -21.405 0.955 -27.946 1.00 0.00 TIP3 H +ATOM 75756 OH2 TIP3 17164 -39.916 0.319 -25.785 1.00 0.00 TIP3 O +ATOM 75757 H1 TIP3 17164 -40.698 0.537 -25.244 1.00 0.00 TIP3 H +ATOM 75758 H2 TIP3 17164 -39.335 1.105 -25.784 1.00 0.00 TIP3 H +ATOM 75759 OH2 TIP3 17165 -25.034 15.202 -22.926 1.00 0.00 TIP3 O +ATOM 75760 H1 TIP3 17165 -24.398 14.974 -23.629 1.00 0.00 TIP3 H +ATOM 75761 H2 TIP3 17165 -24.514 15.757 -22.344 1.00 0.00 TIP3 H +ATOM 75762 OH2 TIP3 17166 -22.762 -0.887 -22.203 1.00 0.00 TIP3 O +ATOM 75763 H1 TIP3 17166 -22.091 -1.394 -22.709 1.00 0.00 TIP3 H +ATOM 75764 H2 TIP3 17166 -22.414 0.008 -22.119 1.00 0.00 TIP3 H +ATOM 75765 OH2 TIP3 17167 -37.245 -1.386 -22.811 1.00 0.00 TIP3 O +ATOM 75766 H1 TIP3 17167 -38.049 -1.729 -23.230 1.00 0.00 TIP3 H +ATOM 75767 H2 TIP3 17167 -36.769 -2.250 -22.707 1.00 0.00 TIP3 H +ATOM 75768 OH2 TIP3 17168 -38.528 -1.651 -26.508 1.00 0.00 TIP3 O +ATOM 75769 H1 TIP3 17168 -38.133 -0.906 -26.966 1.00 0.00 TIP3 H +ATOM 75770 H2 TIP3 17168 -39.302 -1.112 -26.197 1.00 0.00 TIP3 H +ATOM 75771 OH2 TIP3 17169 -32.814 -1.295 -22.868 1.00 0.00 TIP3 O +ATOM 75772 H1 TIP3 17169 -31.862 -1.267 -23.027 1.00 0.00 TIP3 H +ATOM 75773 H2 TIP3 17169 -32.891 -1.868 -22.102 1.00 0.00 TIP3 H +ATOM 75774 OH2 TIP3 17170 -25.736 -1.593 -25.613 1.00 0.00 TIP3 O +ATOM 75775 H1 TIP3 17170 -26.464 -0.916 -25.715 1.00 0.00 TIP3 H +ATOM 75776 H2 TIP3 17170 -26.273 -2.378 -25.370 1.00 0.00 TIP3 H +ATOM 75777 OH2 TIP3 17171 -38.567 14.239 -26.034 1.00 0.00 TIP3 O +ATOM 75778 H1 TIP3 17171 -39.193 14.243 -26.758 1.00 0.00 TIP3 H +ATOM 75779 H2 TIP3 17171 -38.667 15.153 -25.708 1.00 0.00 TIP3 H +ATOM 75780 OH2 TIP3 17172 -36.614 0.184 -28.388 1.00 0.00 TIP3 O +ATOM 75781 H1 TIP3 17172 -36.104 -0.268 -29.096 1.00 0.00 TIP3 H +ATOM 75782 H2 TIP3 17172 -35.882 0.509 -27.868 1.00 0.00 TIP3 H +ATOM 75783 OH2 TIP3 17173 -31.737 0.465 -25.936 1.00 0.00 TIP3 O +ATOM 75784 H1 TIP3 17173 -31.324 -0.143 -25.300 1.00 0.00 TIP3 H +ATOM 75785 H2 TIP3 17173 -31.486 1.327 -25.570 1.00 0.00 TIP3 H +ATOM 75786 OH2 TIP3 17174 -29.718 15.587 -27.658 1.00 0.00 TIP3 O +ATOM 75787 H1 TIP3 17174 -28.777 15.726 -27.853 1.00 0.00 TIP3 H +ATOM 75788 H2 TIP3 17174 -29.919 14.980 -28.405 1.00 0.00 TIP3 H +ATOM 75789 OH2 TIP3 17175 -22.985 14.989 -24.889 1.00 0.00 TIP3 O +ATOM 75790 H1 TIP3 17175 -23.216 14.211 -25.447 1.00 0.00 TIP3 H +ATOM 75791 H2 TIP3 17175 -23.104 15.732 -25.519 1.00 0.00 TIP3 H +ATOM 75792 OH2 TIP3 17176 -36.826 15.268 -29.039 1.00 0.00 TIP3 O +ATOM 75793 H1 TIP3 17176 -37.078 15.409 -28.115 1.00 0.00 TIP3 H +ATOM 75794 H2 TIP3 17176 -36.044 14.689 -28.913 1.00 0.00 TIP3 H +ATOM 75795 OH2 TIP3 17177 -20.576 4.553 -23.821 1.00 0.00 TIP3 O +ATOM 75796 H1 TIP3 17177 -20.959 5.450 -23.897 1.00 0.00 TIP3 H +ATOM 75797 H2 TIP3 17177 -21.167 4.075 -24.411 1.00 0.00 TIP3 H +ATOM 75798 OH2 TIP3 17178 -9.794 10.214 -23.636 1.00 0.00 TIP3 O +ATOM 75799 H1 TIP3 17178 -9.710 9.923 -24.551 1.00 0.00 TIP3 H +ATOM 75800 H2 TIP3 17178 -9.888 11.175 -23.734 1.00 0.00 TIP3 H +ATOM 75801 OH2 TIP3 17179 -19.826 10.068 -25.469 1.00 0.00 TIP3 O +ATOM 75802 H1 TIP3 17179 -20.076 10.344 -26.374 1.00 0.00 TIP3 H +ATOM 75803 H2 TIP3 17179 -19.905 10.923 -25.037 1.00 0.00 TIP3 H +ATOM 75804 OH2 TIP3 17180 -10.656 6.991 -25.275 1.00 0.00 TIP3 O +ATOM 75805 H1 TIP3 17180 -11.349 7.565 -25.648 1.00 0.00 TIP3 H +ATOM 75806 H2 TIP3 17180 -9.966 7.022 -25.942 1.00 0.00 TIP3 H +ATOM 75807 OH2 TIP3 17181 -10.700 12.978 -23.193 1.00 0.00 TIP3 O +ATOM 75808 H1 TIP3 17181 -10.157 13.379 -22.502 1.00 0.00 TIP3 H +ATOM 75809 H2 TIP3 17181 -11.137 13.742 -23.593 1.00 0.00 TIP3 H +ATOM 75810 OH2 TIP3 17182 -16.718 6.801 -24.785 1.00 0.00 TIP3 O +ATOM 75811 H1 TIP3 17182 -16.933 7.528 -25.406 1.00 0.00 TIP3 H +ATOM 75812 H2 TIP3 17182 -17.260 6.095 -25.151 1.00 0.00 TIP3 H +ATOM 75813 OH2 TIP3 17183 -11.327 15.898 -24.798 1.00 0.00 TIP3 O +ATOM 75814 H1 TIP3 17183 -11.226 15.803 -25.775 1.00 0.00 TIP3 H +ATOM 75815 H2 TIP3 17183 -11.110 16.846 -24.746 1.00 0.00 TIP3 H +ATOM 75816 OH2 TIP3 17184 -7.819 15.011 -28.024 1.00 0.00 TIP3 O +ATOM 75817 H1 TIP3 17184 -7.591 14.129 -28.358 1.00 0.00 TIP3 H +ATOM 75818 H2 TIP3 17184 -8.061 14.898 -27.089 1.00 0.00 TIP3 H +ATOM 75819 OH2 TIP3 17185 -8.257 14.997 -24.808 1.00 0.00 TIP3 O +ATOM 75820 H1 TIP3 17185 -9.205 15.133 -24.983 1.00 0.00 TIP3 H +ATOM 75821 H2 TIP3 17185 -8.222 14.103 -24.439 1.00 0.00 TIP3 H +ATOM 75822 OH2 TIP3 17186 -19.985 2.036 -26.798 1.00 0.00 TIP3 O +ATOM 75823 H1 TIP3 17186 -19.439 2.615 -27.367 1.00 0.00 TIP3 H +ATOM 75824 H2 TIP3 17186 -20.629 2.697 -26.459 1.00 0.00 TIP3 H +ATOM 75825 OH2 TIP3 17187 -18.092 3.239 -23.046 1.00 0.00 TIP3 O +ATOM 75826 H1 TIP3 17187 -18.971 3.442 -23.427 1.00 0.00 TIP3 H +ATOM 75827 H2 TIP3 17187 -17.871 2.389 -23.489 1.00 0.00 TIP3 H +ATOM 75828 OH2 TIP3 17188 -15.867 4.504 -27.886 1.00 0.00 TIP3 O +ATOM 75829 H1 TIP3 17188 -16.372 4.052 -28.584 1.00 0.00 TIP3 H +ATOM 75830 H2 TIP3 17188 -15.019 4.637 -28.330 1.00 0.00 TIP3 H +ATOM 75831 OH2 TIP3 17189 -16.810 0.522 -23.685 1.00 0.00 TIP3 O +ATOM 75832 H1 TIP3 17189 -17.058 -0.406 -23.627 1.00 0.00 TIP3 H +ATOM 75833 H2 TIP3 17189 -15.958 0.499 -24.133 1.00 0.00 TIP3 H +ATOM 75834 OH2 TIP3 17190 -12.461 8.905 -25.921 1.00 0.00 TIP3 O +ATOM 75835 H1 TIP3 17190 -13.279 8.518 -26.312 1.00 0.00 TIP3 H +ATOM 75836 H2 TIP3 17190 -12.692 9.043 -24.998 1.00 0.00 TIP3 H +ATOM 75837 OH2 TIP3 17191 -10.419 10.400 -26.900 1.00 0.00 TIP3 O +ATOM 75838 H1 TIP3 17191 -10.718 11.265 -26.554 1.00 0.00 TIP3 H +ATOM 75839 H2 TIP3 17191 -11.158 9.806 -26.679 1.00 0.00 TIP3 H +ATOM 75840 OH2 TIP3 17192 -19.191 6.624 -28.238 1.00 0.00 TIP3 O +ATOM 75841 H1 TIP3 17192 -18.621 7.250 -27.757 1.00 0.00 TIP3 H +ATOM 75842 H2 TIP3 17192 -20.091 6.916 -27.982 1.00 0.00 TIP3 H +ATOM 75843 OH2 TIP3 17193 -7.316 10.718 -28.134 1.00 0.00 TIP3 O +ATOM 75844 H1 TIP3 17193 -6.976 10.414 -27.282 1.00 0.00 TIP3 H +ATOM 75845 H2 TIP3 17193 -8.259 10.571 -28.017 1.00 0.00 TIP3 H +ATOM 75846 OH2 TIP3 17194 -2.885 15.096 -27.968 1.00 0.00 TIP3 O +ATOM 75847 H1 TIP3 17194 -2.115 15.686 -27.986 1.00 0.00 TIP3 H +ATOM 75848 H2 TIP3 17194 -3.554 15.702 -27.596 1.00 0.00 TIP3 H +ATOM 75849 OH2 TIP3 17195 -13.140 11.800 -29.641 1.00 0.00 TIP3 O +ATOM 75850 H1 TIP3 17195 -13.038 11.046 -30.237 1.00 0.00 TIP3 H +ATOM 75851 H2 TIP3 17195 -13.613 11.387 -28.892 1.00 0.00 TIP3 H +ATOM 75852 OH2 TIP3 17196 -14.383 11.324 -27.186 1.00 0.00 TIP3 O +ATOM 75853 H1 TIP3 17196 -14.035 10.840 -26.430 1.00 0.00 TIP3 H +ATOM 75854 H2 TIP3 17196 -14.204 12.260 -26.923 1.00 0.00 TIP3 H +ATOM 75855 OH2 TIP3 17197 -17.798 8.579 -26.676 1.00 0.00 TIP3 O +ATOM 75856 H1 TIP3 17197 -18.552 9.004 -26.223 1.00 0.00 TIP3 H +ATOM 75857 H2 TIP3 17197 -17.315 9.355 -27.018 1.00 0.00 TIP3 H +ATOM 75858 OH2 TIP3 17198 -11.662 12.832 -26.497 1.00 0.00 TIP3 O +ATOM 75859 H1 TIP3 17198 -12.360 13.515 -26.426 1.00 0.00 TIP3 H +ATOM 75860 H2 TIP3 17198 -11.051 13.419 -27.018 1.00 0.00 TIP3 H +ATOM 75861 OH2 TIP3 17199 -14.119 13.983 -26.416 1.00 0.00 TIP3 O +ATOM 75862 H1 TIP3 17199 -14.027 14.746 -27.039 1.00 0.00 TIP3 H +ATOM 75863 H2 TIP3 17199 -14.398 14.449 -25.622 1.00 0.00 TIP3 H +ATOM 75864 OH2 TIP3 17200 -17.281 11.172 -27.875 1.00 0.00 TIP3 O +ATOM 75865 H1 TIP3 17200 -16.603 11.776 -27.533 1.00 0.00 TIP3 H +ATOM 75866 H2 TIP3 17200 -16.730 10.697 -28.523 1.00 0.00 TIP3 H +ATOM 75867 OH2 TIP3 17201 -18.937 3.856 -28.692 1.00 0.00 TIP3 O +ATOM 75868 H1 TIP3 17201 -18.896 4.813 -28.475 1.00 0.00 TIP3 H +ATOM 75869 H2 TIP3 17201 -19.831 3.728 -29.025 1.00 0.00 TIP3 H +ATOM 75870 OH2 TIP3 17202 -18.042 -1.375 -20.020 1.00 0.00 TIP3 O +ATOM 75871 H1 TIP3 17202 -18.227 -1.293 -20.976 1.00 0.00 TIP3 H +ATOM 75872 H2 TIP3 17202 -18.580 -2.102 -19.721 1.00 0.00 TIP3 H +ATOM 75873 OH2 TIP3 17203 -10.964 13.387 -29.405 1.00 0.00 TIP3 O +ATOM 75874 H1 TIP3 17203 -11.773 12.846 -29.354 1.00 0.00 TIP3 H +ATOM 75875 H2 TIP3 17203 -10.299 12.809 -29.766 1.00 0.00 TIP3 H +ATOM 75876 OH2 TIP3 17204 -6.532 13.155 -29.527 1.00 0.00 TIP3 O +ATOM 75877 H1 TIP3 17204 -6.260 12.597 -28.777 1.00 0.00 TIP3 H +ATOM 75878 H2 TIP3 17204 -5.716 13.568 -29.844 1.00 0.00 TIP3 H +ATOM 75879 OH2 TIP3 17205 -15.709 9.334 -29.552 1.00 0.00 TIP3 O +ATOM 75880 H1 TIP3 17205 -15.586 8.598 -28.932 1.00 0.00 TIP3 H +ATOM 75881 H2 TIP3 17205 -14.930 9.216 -30.130 1.00 0.00 TIP3 H +ATOM 75882 OH2 TIP3 17206 -10.263 10.427 -29.730 1.00 0.00 TIP3 O +ATOM 75883 H1 TIP3 17206 -10.575 10.550 -28.816 1.00 0.00 TIP3 H +ATOM 75884 H2 TIP3 17206 -10.458 9.479 -29.898 1.00 0.00 TIP3 H +ATOM 75885 OH2 TIP3 17207 -14.474 7.354 -27.027 1.00 0.00 TIP3 O +ATOM 75886 H1 TIP3 17207 -15.056 6.782 -26.501 1.00 0.00 TIP3 H +ATOM 75887 H2 TIP3 17207 -14.230 6.730 -27.753 1.00 0.00 TIP3 H +ATOM 75888 OH2 TIP3 17208 -13.431 5.662 -28.936 1.00 0.00 TIP3 O +ATOM 75889 H1 TIP3 17208 -13.619 5.488 -29.875 1.00 0.00 TIP3 H +ATOM 75890 H2 TIP3 17208 -12.476 5.583 -28.890 1.00 0.00 TIP3 H +ATOM 75891 OH2 TIP3 17209 -13.594 16.349 -27.645 1.00 0.00 TIP3 O +ATOM 75892 H1 TIP3 17209 -12.621 16.297 -27.727 1.00 0.00 TIP3 H +ATOM 75893 H2 TIP3 17209 -13.717 16.758 -28.507 1.00 0.00 TIP3 H +ATOM 75894 OH2 TIP3 17210 -20.042 10.806 -28.315 1.00 0.00 TIP3 O +ATOM 75895 H1 TIP3 17210 -19.076 10.929 -28.168 1.00 0.00 TIP3 H +ATOM 75896 H2 TIP3 17210 -20.022 10.207 -29.100 1.00 0.00 TIP3 H +ATOM 75897 OH2 TIP3 17211 -21.260 16.228 -23.287 1.00 0.00 TIP3 O +ATOM 75898 H1 TIP3 17211 -21.948 15.777 -23.827 1.00 0.00 TIP3 H +ATOM 75899 H2 TIP3 17211 -20.947 15.515 -22.720 1.00 0.00 TIP3 H +ATOM 75900 OH2 TIP3 17212 -20.324 14.359 -21.463 1.00 0.00 TIP3 O +ATOM 75901 H1 TIP3 17212 -20.813 13.528 -21.372 1.00 0.00 TIP3 H +ATOM 75902 H2 TIP3 17212 -20.281 14.673 -20.564 1.00 0.00 TIP3 H +ATOM 75903 OH2 TIP3 17213 -20.949 0.242 -24.936 1.00 0.00 TIP3 O +ATOM 75904 H1 TIP3 17213 -21.883 0.481 -25.068 1.00 0.00 TIP3 H +ATOM 75905 H2 TIP3 17213 -20.504 0.813 -25.588 1.00 0.00 TIP3 H +ATOM 75906 OH2 TIP3 17214 -18.491 -1.631 -22.687 1.00 0.00 TIP3 O +ATOM 75907 H1 TIP3 17214 -19.201 -1.688 -23.353 1.00 0.00 TIP3 H +ATOM 75908 H2 TIP3 17214 -17.930 -2.385 -22.851 1.00 0.00 TIP3 H +ATOM 75909 OH2 TIP3 17215 -19.702 -1.765 -27.005 1.00 0.00 TIP3 O +ATOM 75910 H1 TIP3 17215 -19.186 -1.101 -27.506 1.00 0.00 TIP3 H +ATOM 75911 H2 TIP3 17215 -20.255 -1.165 -26.483 1.00 0.00 TIP3 H +ATOM 75912 OH2 TIP3 17216 -14.023 -1.702 -22.788 1.00 0.00 TIP3 O +ATOM 75913 H1 TIP3 17216 -13.144 -1.332 -22.978 1.00 0.00 TIP3 H +ATOM 75914 H2 TIP3 17216 -13.989 -1.790 -21.834 1.00 0.00 TIP3 H +ATOM 75915 OH2 TIP3 17217 -19.752 14.193 -25.940 1.00 0.00 TIP3 O +ATOM 75916 H1 TIP3 17217 -20.425 14.178 -26.640 1.00 0.00 TIP3 H +ATOM 75917 H2 TIP3 17217 -19.748 15.142 -25.759 1.00 0.00 TIP3 H +ATOM 75918 OH2 TIP3 17218 -17.798 0.147 -28.381 1.00 0.00 TIP3 O +ATOM 75919 H1 TIP3 17218 -17.268 -0.365 -29.017 1.00 0.00 TIP3 H +ATOM 75920 H2 TIP3 17218 -17.123 0.623 -27.879 1.00 0.00 TIP3 H +ATOM 75921 OH2 TIP3 17219 -10.856 15.126 -27.398 1.00 0.00 TIP3 O +ATOM 75922 H1 TIP3 17219 -10.108 15.738 -27.607 1.00 0.00 TIP3 H +ATOM 75923 H2 TIP3 17219 -11.129 15.018 -28.348 1.00 0.00 TIP3 H +ATOM 75924 OH2 TIP3 17220 -4.128 14.991 -24.887 1.00 0.00 TIP3 O +ATOM 75925 H1 TIP3 17220 -4.396 14.263 -25.457 1.00 0.00 TIP3 H +ATOM 75926 H2 TIP3 17220 -4.205 15.732 -25.516 1.00 0.00 TIP3 H +ATOM 75927 OH2 TIP3 17221 -17.924 15.247 -29.063 1.00 0.00 TIP3 O +ATOM 75928 H1 TIP3 17221 -18.252 15.440 -28.169 1.00 0.00 TIP3 H +ATOM 75929 H2 TIP3 17221 -17.166 14.652 -28.897 1.00 0.00 TIP3 H +ATOM 75930 OH2 TIP3 17222 9.238 10.328 -23.722 1.00 0.00 TIP3 O +ATOM 75931 H1 TIP3 17222 9.092 9.955 -24.601 1.00 0.00 TIP3 H +ATOM 75932 H2 TIP3 17222 8.905 11.232 -23.765 1.00 0.00 TIP3 H +ATOM 75933 OH2 TIP3 17223 12.056 11.447 -23.619 1.00 0.00 TIP3 O +ATOM 75934 H1 TIP3 17223 11.826 10.750 -24.260 1.00 0.00 TIP3 H +ATOM 75935 H2 TIP3 17223 12.155 10.908 -22.829 1.00 0.00 TIP3 H +ATOM 75936 OH2 TIP3 17224 8.057 13.002 -23.138 1.00 0.00 TIP3 O +ATOM 75937 H1 TIP3 17224 8.678 13.358 -22.495 1.00 0.00 TIP3 H +ATOM 75938 H2 TIP3 17224 7.794 13.774 -23.640 1.00 0.00 TIP3 H +ATOM 75939 OH2 TIP3 17225 15.357 12.399 -28.492 1.00 0.00 TIP3 O +ATOM 75940 H1 TIP3 17225 15.539 13.333 -28.314 1.00 0.00 TIP3 H +ATOM 75941 H2 TIP3 17225 16.269 12.059 -28.446 1.00 0.00 TIP3 H +ATOM 75942 OH2 TIP3 17226 10.813 15.214 -27.896 1.00 0.00 TIP3 O +ATOM 75943 H1 TIP3 17226 11.191 14.389 -28.278 1.00 0.00 TIP3 H +ATOM 75944 H2 TIP3 17226 10.771 14.968 -26.933 1.00 0.00 TIP3 H +ATOM 75945 OH2 TIP3 17227 10.501 15.070 -25.215 1.00 0.00 TIP3 O +ATOM 75946 H1 TIP3 17227 9.568 15.197 -25.023 1.00 0.00 TIP3 H +ATOM 75947 H2 TIP3 17227 10.783 14.424 -24.546 1.00 0.00 TIP3 H +ATOM 75948 OH2 TIP3 17228 11.958 7.475 -28.953 1.00 0.00 TIP3 O +ATOM 75949 H1 TIP3 17228 11.927 7.146 -29.856 1.00 0.00 TIP3 H +ATOM 75950 H2 TIP3 17228 12.881 7.775 -28.893 1.00 0.00 TIP3 H +ATOM 75951 OH2 TIP3 17229 2.054 0.501 -23.621 1.00 0.00 TIP3 O +ATOM 75952 H1 TIP3 17229 1.779 -0.407 -23.727 1.00 0.00 TIP3 H +ATOM 75953 H2 TIP3 17229 2.852 0.535 -24.154 1.00 0.00 TIP3 H +ATOM 75954 OH2 TIP3 17230 8.474 10.478 -26.948 1.00 0.00 TIP3 O +ATOM 75955 H1 TIP3 17230 8.078 11.305 -26.607 1.00 0.00 TIP3 H +ATOM 75956 H2 TIP3 17230 7.826 9.792 -26.741 1.00 0.00 TIP3 H +ATOM 75957 OH2 TIP3 17231 15.913 3.852 -26.420 1.00 0.00 TIP3 O +ATOM 75958 H1 TIP3 17231 15.292 3.604 -27.139 1.00 0.00 TIP3 H +ATOM 75959 H2 TIP3 17231 15.936 4.815 -26.632 1.00 0.00 TIP3 H +ATOM 75960 OH2 TIP3 17232 14.066 12.663 -25.994 1.00 0.00 TIP3 O +ATOM 75961 H1 TIP3 17232 13.739 11.823 -25.635 1.00 0.00 TIP3 H +ATOM 75962 H2 TIP3 17232 14.464 12.392 -26.837 1.00 0.00 TIP3 H +ATOM 75963 OH2 TIP3 17233 11.673 10.718 -28.125 1.00 0.00 TIP3 O +ATOM 75964 H1 TIP3 17233 11.943 10.200 -27.339 1.00 0.00 TIP3 H +ATOM 75965 H2 TIP3 17233 10.725 10.535 -28.049 1.00 0.00 TIP3 H +ATOM 75966 OH2 TIP3 17234 16.038 15.083 -27.913 1.00 0.00 TIP3 O +ATOM 75967 H1 TIP3 17234 16.757 15.730 -28.062 1.00 0.00 TIP3 H +ATOM 75968 H2 TIP3 17234 15.354 15.647 -27.518 1.00 0.00 TIP3 H +ATOM 75969 OH2 TIP3 17235 12.424 9.494 -25.731 1.00 0.00 TIP3 O +ATOM 75970 H1 TIP3 17235 12.118 8.578 -25.518 1.00 0.00 TIP3 H +ATOM 75971 H2 TIP3 17235 13.379 9.322 -25.755 1.00 0.00 TIP3 H +ATOM 75972 OH2 TIP3 17236 5.776 11.706 -29.616 1.00 0.00 TIP3 O +ATOM 75973 H1 TIP3 17236 5.788 10.968 -30.247 1.00 0.00 TIP3 H +ATOM 75974 H2 TIP3 17236 5.259 11.333 -28.901 1.00 0.00 TIP3 H +ATOM 75975 OH2 TIP3 17237 7.339 13.002 -26.491 1.00 0.00 TIP3 O +ATOM 75976 H1 TIP3 17237 6.470 13.468 -26.442 1.00 0.00 TIP3 H +ATOM 75977 H2 TIP3 17237 7.822 13.602 -27.081 1.00 0.00 TIP3 H +ATOM 75978 OH2 TIP3 17238 4.743 13.933 -26.456 1.00 0.00 TIP3 O +ATOM 75979 H1 TIP3 17238 4.819 14.701 -27.073 1.00 0.00 TIP3 H +ATOM 75980 H2 TIP3 17238 4.396 14.427 -25.707 1.00 0.00 TIP3 H +ATOM 75981 OH2 TIP3 17239 7.778 13.643 -29.503 1.00 0.00 TIP3 O +ATOM 75982 H1 TIP3 17239 7.019 13.040 -29.339 1.00 0.00 TIP3 H +ATOM 75983 H2 TIP3 17239 8.464 13.015 -29.795 1.00 0.00 TIP3 H +ATOM 75984 OH2 TIP3 17240 12.348 13.452 -29.287 1.00 0.00 TIP3 O +ATOM 75985 H1 TIP3 17240 12.530 12.593 -28.847 1.00 0.00 TIP3 H +ATOM 75986 H2 TIP3 17240 13.074 13.485 -29.931 1.00 0.00 TIP3 H +ATOM 75987 OH2 TIP3 17241 8.564 10.424 -29.747 1.00 0.00 TIP3 O +ATOM 75988 H1 TIP3 17241 8.373 10.537 -28.803 1.00 0.00 TIP3 H +ATOM 75989 H2 TIP3 17241 8.428 9.479 -29.880 1.00 0.00 TIP3 H +ATOM 75990 OH2 TIP3 17242 14.508 8.326 -29.394 1.00 0.00 TIP3 O +ATOM 75991 H1 TIP3 17242 14.711 7.572 -29.984 1.00 0.00 TIP3 H +ATOM 75992 H2 TIP3 17242 14.881 9.093 -29.833 1.00 0.00 TIP3 H +ATOM 75993 OH2 TIP3 17243 5.651 16.276 -27.218 1.00 0.00 TIP3 O +ATOM 75994 H1 TIP3 17243 6.564 16.285 -27.548 1.00 0.00 TIP3 H +ATOM 75995 H2 TIP3 17243 5.182 16.592 -28.034 1.00 0.00 TIP3 H +ATOM 75996 OH2 TIP3 17244 -2.495 16.334 -23.245 1.00 0.00 TIP3 O +ATOM 75997 H1 TIP3 17244 -3.110 15.829 -23.828 1.00 0.00 TIP3 H +ATOM 75998 H2 TIP3 17244 -2.110 15.611 -22.721 1.00 0.00 TIP3 H +ATOM 75999 OH2 TIP3 17245 -1.547 14.368 -21.511 1.00 0.00 TIP3 O +ATOM 76000 H1 TIP3 17245 -1.896 13.476 -21.387 1.00 0.00 TIP3 H +ATOM 76001 H2 TIP3 17245 -1.313 14.663 -20.628 1.00 0.00 TIP3 H +ATOM 76002 OH2 TIP3 17246 15.250 8.901 -25.454 1.00 0.00 TIP3 O +ATOM 76003 H1 TIP3 17246 16.171 9.190 -25.322 1.00 0.00 TIP3 H +ATOM 76004 H2 TIP3 17246 15.223 8.101 -24.885 1.00 0.00 TIP3 H +ATOM 76005 OH2 TIP3 17247 15.710 6.890 -23.660 1.00 0.00 TIP3 O +ATOM 76006 H1 TIP3 17247 14.916 6.411 -23.299 1.00 0.00 TIP3 H +ATOM 76007 H2 TIP3 17247 16.199 7.065 -22.844 1.00 0.00 TIP3 H +ATOM 76008 OH2 TIP3 17248 16.087 6.838 -26.919 1.00 0.00 TIP3 O +ATOM 76009 H1 TIP3 17248 15.557 6.869 -27.753 1.00 0.00 TIP3 H +ATOM 76010 H2 TIP3 17248 15.733 7.606 -26.442 1.00 0.00 TIP3 H +ATOM 76011 OH2 TIP3 17249 14.078 3.623 -28.572 1.00 0.00 TIP3 O +ATOM 76012 H1 TIP3 17249 14.317 4.464 -29.031 1.00 0.00 TIP3 H +ATOM 76013 H2 TIP3 17249 14.134 2.997 -29.292 1.00 0.00 TIP3 H +ATOM 76014 OH2 TIP3 17250 13.608 5.235 -23.183 1.00 0.00 TIP3 O +ATOM 76015 H1 TIP3 17250 13.193 4.375 -23.393 1.00 0.00 TIP3 H +ATOM 76016 H2 TIP3 17250 13.013 5.660 -22.561 1.00 0.00 TIP3 H +ATOM 76017 OH2 TIP3 17251 13.462 2.968 -24.407 1.00 0.00 TIP3 O +ATOM 76018 H1 TIP3 17251 13.499 2.042 -24.618 1.00 0.00 TIP3 H +ATOM 76019 H2 TIP3 17251 13.972 3.425 -25.093 1.00 0.00 TIP3 H +ATOM 76020 OH2 TIP3 17252 15.740 0.215 -27.847 1.00 0.00 TIP3 O +ATOM 76021 H1 TIP3 17252 16.003 -0.440 -28.520 1.00 0.00 TIP3 H +ATOM 76022 H2 TIP3 17252 16.348 0.947 -28.002 1.00 0.00 TIP3 H +ATOM 76023 OH2 TIP3 17253 12.714 15.160 -22.919 1.00 0.00 TIP3 O +ATOM 76024 H1 TIP3 17253 13.362 14.919 -23.614 1.00 0.00 TIP3 H +ATOM 76025 H2 TIP3 17253 13.214 15.722 -22.332 1.00 0.00 TIP3 H +ATOM 76026 OH2 TIP3 17254 8.104 15.444 -27.617 1.00 0.00 TIP3 O +ATOM 76027 H1 TIP3 17254 8.990 15.732 -27.856 1.00 0.00 TIP3 H +ATOM 76028 H2 TIP3 17254 7.812 14.998 -28.441 1.00 0.00 TIP3 H +ATOM 76029 OH2 TIP3 17255 14.752 14.953 -24.796 1.00 0.00 TIP3 O +ATOM 76030 H1 TIP3 17255 14.487 14.169 -25.339 1.00 0.00 TIP3 H +ATOM 76031 H2 TIP3 17255 14.633 15.681 -25.431 1.00 0.00 TIP3 H +ATOM 76032 OH2 TIP3 17256 28.391 7.658 -22.847 1.00 0.00 TIP3 O +ATOM 76033 H1 TIP3 17256 28.312 8.629 -22.888 1.00 0.00 TIP3 H +ATOM 76034 H2 TIP3 17256 27.673 7.397 -23.456 1.00 0.00 TIP3 H +ATOM 76035 OH2 TIP3 17257 17.102 4.505 -23.766 1.00 0.00 TIP3 O +ATOM 76036 H1 TIP3 17257 16.777 5.413 -23.930 1.00 0.00 TIP3 H +ATOM 76037 H2 TIP3 17257 16.625 4.054 -24.477 1.00 0.00 TIP3 H +ATOM 76038 OH2 TIP3 17258 28.224 14.962 -21.154 1.00 0.00 TIP3 O +ATOM 76039 H1 TIP3 17258 28.776 14.181 -21.155 1.00 0.00 TIP3 H +ATOM 76040 H2 TIP3 17258 27.880 14.878 -20.257 1.00 0.00 TIP3 H +ATOM 76041 OH2 TIP3 17259 21.937 1.852 -21.370 1.00 0.00 TIP3 O +ATOM 76042 H1 TIP3 17259 21.950 2.741 -21.787 1.00 0.00 TIP3 H +ATOM 76043 H2 TIP3 17259 21.449 1.359 -22.066 1.00 0.00 TIP3 H +ATOM 76044 OH2 TIP3 17260 23.689 5.779 -21.352 1.00 0.00 TIP3 O +ATOM 76045 H1 TIP3 17260 24.335 5.238 -20.904 1.00 0.00 TIP3 H +ATOM 76046 H2 TIP3 17260 23.157 5.137 -21.857 1.00 0.00 TIP3 H +ATOM 76047 OH2 TIP3 17261 28.121 10.249 -23.792 1.00 0.00 TIP3 O +ATOM 76048 H1 TIP3 17261 27.866 9.971 -24.688 1.00 0.00 TIP3 H +ATOM 76049 H2 TIP3 17261 27.778 11.174 -23.771 1.00 0.00 TIP3 H +ATOM 76050 OH2 TIP3 17262 17.793 10.002 -25.513 1.00 0.00 TIP3 O +ATOM 76051 H1 TIP3 17262 17.586 10.397 -26.377 1.00 0.00 TIP3 H +ATOM 76052 H2 TIP3 17262 17.938 10.792 -24.958 1.00 0.00 TIP3 H +ATOM 76053 OH2 TIP3 17263 30.987 11.375 -23.628 1.00 0.00 TIP3 O +ATOM 76054 H1 TIP3 17263 30.563 10.777 -24.264 1.00 0.00 TIP3 H +ATOM 76055 H2 TIP3 17263 30.880 10.940 -22.794 1.00 0.00 TIP3 H +ATOM 76056 OH2 TIP3 17264 27.043 6.994 -25.278 1.00 0.00 TIP3 O +ATOM 76057 H1 TIP3 17264 26.346 7.505 -25.723 1.00 0.00 TIP3 H +ATOM 76058 H2 TIP3 17264 27.738 6.927 -25.969 1.00 0.00 TIP3 H +ATOM 76059 OH2 TIP3 17265 27.163 5.449 -28.345 1.00 0.00 TIP3 O +ATOM 76060 H1 TIP3 17265 27.866 5.489 -27.673 1.00 0.00 TIP3 H +ATOM 76061 H2 TIP3 17265 27.465 4.676 -28.843 1.00 0.00 TIP3 H +ATOM 76062 OH2 TIP3 17266 30.554 7.083 -24.389 1.00 0.00 TIP3 O +ATOM 76063 H1 TIP3 17266 29.750 7.288 -23.851 1.00 0.00 TIP3 H +ATOM 76064 H2 TIP3 17266 30.877 6.291 -23.943 1.00 0.00 TIP3 H +ATOM 76065 OH2 TIP3 17267 22.133 7.738 -22.510 1.00 0.00 TIP3 O +ATOM 76066 H1 TIP3 17267 21.763 7.299 -23.305 1.00 0.00 TIP3 H +ATOM 76067 H2 TIP3 17267 22.709 7.051 -22.117 1.00 0.00 TIP3 H +ATOM 76068 OH2 TIP3 17268 29.322 6.362 -26.760 1.00 0.00 TIP3 O +ATOM 76069 H1 TIP3 17268 29.909 6.495 -25.988 1.00 0.00 TIP3 H +ATOM 76070 H2 TIP3 17268 29.844 6.762 -27.497 1.00 0.00 TIP3 H +ATOM 76071 OH2 TIP3 17269 27.137 13.023 -23.267 1.00 0.00 TIP3 O +ATOM 76072 H1 TIP3 17269 27.422 13.381 -22.430 1.00 0.00 TIP3 H +ATOM 76073 H2 TIP3 17269 26.466 13.677 -23.518 1.00 0.00 TIP3 H +ATOM 76074 OH2 TIP3 17270 33.008 -2.028 -26.952 1.00 0.00 TIP3 O +ATOM 76075 H1 TIP3 17270 32.102 -1.887 -26.587 1.00 0.00 TIP3 H +ATOM 76076 H2 TIP3 17270 33.294 -1.122 -27.180 1.00 0.00 TIP3 H +ATOM 76077 OH2 TIP3 17271 21.059 6.713 -24.930 1.00 0.00 TIP3 O +ATOM 76078 H1 TIP3 17271 20.749 7.527 -25.378 1.00 0.00 TIP3 H +ATOM 76079 H2 TIP3 17271 20.388 6.066 -25.153 1.00 0.00 TIP3 H +ATOM 76080 OH2 TIP3 17272 34.380 12.583 -27.642 1.00 0.00 TIP3 O +ATOM 76081 H1 TIP3 17272 34.384 13.392 -28.180 1.00 0.00 TIP3 H +ATOM 76082 H2 TIP3 17272 34.953 12.073 -28.253 1.00 0.00 TIP3 H +ATOM 76083 OH2 TIP3 17273 26.519 15.926 -24.875 1.00 0.00 TIP3 O +ATOM 76084 H1 TIP3 17273 26.489 15.893 -25.849 1.00 0.00 TIP3 H +ATOM 76085 H2 TIP3 17273 26.581 16.879 -24.703 1.00 0.00 TIP3 H +ATOM 76086 OH2 TIP3 17274 20.171 14.794 -23.070 1.00 0.00 TIP3 O +ATOM 76087 H1 TIP3 17274 20.358 14.406 -22.208 1.00 0.00 TIP3 H +ATOM 76088 H2 TIP3 17274 19.360 14.319 -23.309 1.00 0.00 TIP3 H +ATOM 76089 OH2 TIP3 17275 29.256 14.346 -28.118 1.00 0.00 TIP3 O +ATOM 76090 H1 TIP3 17275 30.145 14.127 -28.476 1.00 0.00 TIP3 H +ATOM 76091 H2 TIP3 17275 29.492 14.872 -27.335 1.00 0.00 TIP3 H +ATOM 76092 OH2 TIP3 17276 29.310 15.035 -24.639 1.00 0.00 TIP3 O +ATOM 76093 H1 TIP3 17276 28.374 15.091 -24.911 1.00 0.00 TIP3 H +ATOM 76094 H2 TIP3 17276 29.417 14.112 -24.403 1.00 0.00 TIP3 H +ATOM 76095 OH2 TIP3 17277 30.819 7.409 -28.840 1.00 0.00 TIP3 O +ATOM 76096 H1 TIP3 17277 30.737 7.159 -29.787 1.00 0.00 TIP3 H +ATOM 76097 H2 TIP3 17277 31.678 7.866 -28.873 1.00 0.00 TIP3 H +ATOM 76098 OH2 TIP3 17278 26.307 1.294 -28.453 1.00 0.00 TIP3 O +ATOM 76099 H1 TIP3 17278 26.135 1.164 -27.512 1.00 0.00 TIP3 H +ATOM 76100 H2 TIP3 17278 26.150 0.367 -28.731 1.00 0.00 TIP3 H +ATOM 76101 OH2 TIP3 17279 22.191 4.041 -22.977 1.00 0.00 TIP3 O +ATOM 76102 H1 TIP3 17279 21.234 3.870 -23.108 1.00 0.00 TIP3 H +ATOM 76103 H2 TIP3 17279 22.543 3.827 -23.867 1.00 0.00 TIP3 H +ATOM 76104 OH2 TIP3 17280 27.766 4.677 -24.148 1.00 0.00 TIP3 O +ATOM 76105 H1 TIP3 17280 27.316 5.423 -24.587 1.00 0.00 TIP3 H +ATOM 76106 H2 TIP3 17280 28.343 4.362 -24.864 1.00 0.00 TIP3 H +ATOM 76107 OH2 TIP3 17281 28.792 4.145 -21.400 1.00 0.00 TIP3 O +ATOM 76108 H1 TIP3 17281 28.421 4.608 -22.160 1.00 0.00 TIP3 H +ATOM 76109 H2 TIP3 17281 28.812 3.229 -21.718 1.00 0.00 TIP3 H +ATOM 76110 OH2 TIP3 17282 23.187 1.606 -29.313 1.00 0.00 TIP3 O +ATOM 76111 H1 TIP3 17282 22.727 1.201 -28.548 1.00 0.00 TIP3 H +ATOM 76112 H2 TIP3 17282 22.489 2.083 -29.778 1.00 0.00 TIP3 H +ATOM 76113 OH2 TIP3 17283 17.782 2.015 -26.813 1.00 0.00 TIP3 O +ATOM 76114 H1 TIP3 17283 18.307 2.594 -27.404 1.00 0.00 TIP3 H +ATOM 76115 H2 TIP3 17283 17.095 2.655 -26.520 1.00 0.00 TIP3 H +ATOM 76116 OH2 TIP3 17284 24.616 1.528 -22.085 1.00 0.00 TIP3 O +ATOM 76117 H1 TIP3 17284 23.739 1.689 -21.696 1.00 0.00 TIP3 H +ATOM 76118 H2 TIP3 17284 25.208 1.561 -21.324 1.00 0.00 TIP3 H +ATOM 76119 OH2 TIP3 17285 19.624 3.201 -23.231 1.00 0.00 TIP3 O +ATOM 76120 H1 TIP3 17285 18.698 3.422 -23.452 1.00 0.00 TIP3 H +ATOM 76121 H2 TIP3 17285 19.789 2.299 -23.542 1.00 0.00 TIP3 H +ATOM 76122 OH2 TIP3 17286 23.143 3.291 -25.466 1.00 0.00 TIP3 O +ATOM 76123 H1 TIP3 17286 24.114 3.336 -25.331 1.00 0.00 TIP3 H +ATOM 76124 H2 TIP3 17286 22.937 3.962 -26.137 1.00 0.00 TIP3 H +ATOM 76125 OH2 TIP3 17287 21.911 4.417 -27.881 1.00 0.00 TIP3 O +ATOM 76126 H1 TIP3 17287 21.377 4.015 -28.585 1.00 0.00 TIP3 H +ATOM 76127 H2 TIP3 17287 22.719 4.646 -28.366 1.00 0.00 TIP3 H +ATOM 76128 OH2 TIP3 17288 21.090 0.420 -23.484 1.00 0.00 TIP3 O +ATOM 76129 H1 TIP3 17288 20.704 -0.396 -23.806 1.00 0.00 TIP3 H +ATOM 76130 H2 TIP3 17288 21.783 0.535 -24.159 1.00 0.00 TIP3 H +ATOM 76131 OH2 TIP3 17289 25.236 8.927 -25.934 1.00 0.00 TIP3 O +ATOM 76132 H1 TIP3 17289 24.437 8.483 -26.305 1.00 0.00 TIP3 H +ATOM 76133 H2 TIP3 17289 24.976 9.071 -24.998 1.00 0.00 TIP3 H +ATOM 76134 OH2 TIP3 17290 29.105 2.113 -28.087 1.00 0.00 TIP3 O +ATOM 76135 H1 TIP3 17290 28.184 1.862 -27.873 1.00 0.00 TIP3 H +ATOM 76136 H2 TIP3 17290 29.376 2.652 -27.317 1.00 0.00 TIP3 H +ATOM 76137 OH2 TIP3 17291 29.768 3.762 -26.177 1.00 0.00 TIP3 O +ATOM 76138 H1 TIP3 17291 30.596 3.525 -25.703 1.00 0.00 TIP3 H +ATOM 76139 H2 TIP3 17291 29.983 4.541 -26.700 1.00 0.00 TIP3 H +ATOM 76140 OH2 TIP3 17292 27.297 10.401 -26.930 1.00 0.00 TIP3 O +ATOM 76141 H1 TIP3 17292 26.986 11.272 -26.610 1.00 0.00 TIP3 H +ATOM 76142 H2 TIP3 17292 26.565 9.800 -26.686 1.00 0.00 TIP3 H +ATOM 76143 OH2 TIP3 17293 34.717 3.835 -26.334 1.00 0.00 TIP3 O +ATOM 76144 H1 TIP3 17293 34.130 3.532 -27.061 1.00 0.00 TIP3 H +ATOM 76145 H2 TIP3 17293 34.810 4.751 -26.673 1.00 0.00 TIP3 H +ATOM 76146 OH2 TIP3 17294 32.727 12.601 -25.728 1.00 0.00 TIP3 O +ATOM 76147 H1 TIP3 17294 32.578 11.663 -25.643 1.00 0.00 TIP3 H +ATOM 76148 H2 TIP3 17294 33.287 12.613 -26.540 1.00 0.00 TIP3 H +ATOM 76149 OH2 TIP3 17295 22.774 11.796 -22.903 1.00 0.00 TIP3 O +ATOM 76150 H1 TIP3 17295 23.193 12.673 -22.902 1.00 0.00 TIP3 H +ATOM 76151 H2 TIP3 17295 21.857 11.986 -23.119 1.00 0.00 TIP3 H +ATOM 76152 OH2 TIP3 17296 18.589 6.658 -28.192 1.00 0.00 TIP3 O +ATOM 76153 H1 TIP3 17296 19.081 7.358 -27.734 1.00 0.00 TIP3 H +ATOM 76154 H2 TIP3 17296 17.651 6.883 -28.006 1.00 0.00 TIP3 H +ATOM 76155 OH2 TIP3 17297 24.122 9.464 -23.294 1.00 0.00 TIP3 O +ATOM 76156 H1 TIP3 17297 23.816 10.376 -23.115 1.00 0.00 TIP3 H +ATOM 76157 H2 TIP3 17297 23.410 8.979 -22.817 1.00 0.00 TIP3 H +ATOM 76158 OH2 TIP3 17298 22.806 14.496 -23.774 1.00 0.00 TIP3 O +ATOM 76159 H1 TIP3 17298 21.859 14.642 -23.596 1.00 0.00 TIP3 H +ATOM 76160 H2 TIP3 17298 23.214 15.292 -23.391 1.00 0.00 TIP3 H +ATOM 76161 OH2 TIP3 17299 30.434 10.746 -28.139 1.00 0.00 TIP3 O +ATOM 76162 H1 TIP3 17299 30.761 10.284 -27.344 1.00 0.00 TIP3 H +ATOM 76163 H2 TIP3 17299 29.489 10.552 -28.040 1.00 0.00 TIP3 H +ATOM 76164 OH2 TIP3 17300 34.858 15.191 -27.858 1.00 0.00 TIP3 O +ATOM 76165 H1 TIP3 17300 35.561 15.810 -28.106 1.00 0.00 TIP3 H +ATOM 76166 H2 TIP3 17300 34.162 15.801 -27.545 1.00 0.00 TIP3 H +ATOM 76167 OH2 TIP3 17301 31.217 9.391 -25.829 1.00 0.00 TIP3 O +ATOM 76168 H1 TIP3 17301 30.997 8.560 -25.367 1.00 0.00 TIP3 H +ATOM 76169 H2 TIP3 17301 32.188 9.395 -25.764 1.00 0.00 TIP3 H +ATOM 76170 OH2 TIP3 17302 24.557 11.809 -29.638 1.00 0.00 TIP3 O +ATOM 76171 H1 TIP3 17302 24.671 11.051 -30.229 1.00 0.00 TIP3 H +ATOM 76172 H2 TIP3 17302 24.087 11.377 -28.893 1.00 0.00 TIP3 H +ATOM 76173 OH2 TIP3 17303 23.311 11.334 -27.164 1.00 0.00 TIP3 O +ATOM 76174 H1 TIP3 17303 23.662 10.824 -26.419 1.00 0.00 TIP3 H +ATOM 76175 H2 TIP3 17303 23.455 12.257 -26.853 1.00 0.00 TIP3 H +ATOM 76176 OH2 TIP3 17304 19.911 8.580 -26.684 1.00 0.00 TIP3 O +ATOM 76177 H1 TIP3 17304 19.161 8.965 -26.190 1.00 0.00 TIP3 H +ATOM 76178 H2 TIP3 17304 20.398 9.365 -26.994 1.00 0.00 TIP3 H +ATOM 76179 OH2 TIP3 17305 28.379 1.458 -25.079 1.00 0.00 TIP3 O +ATOM 76180 H1 TIP3 17305 28.593 1.080 -25.956 1.00 0.00 TIP3 H +ATOM 76181 H2 TIP3 17305 29.156 1.275 -24.538 1.00 0.00 TIP3 H +ATOM 76182 OH2 TIP3 17306 26.144 12.948 -26.513 1.00 0.00 TIP3 O +ATOM 76183 H1 TIP3 17306 25.370 13.539 -26.407 1.00 0.00 TIP3 H +ATOM 76184 H2 TIP3 17306 26.720 13.532 -27.040 1.00 0.00 TIP3 H +ATOM 76185 OH2 TIP3 17307 25.630 2.707 -24.461 1.00 0.00 TIP3 O +ATOM 76186 H1 TIP3 17307 26.531 3.086 -24.417 1.00 0.00 TIP3 H +ATOM 76187 H2 TIP3 17307 25.493 2.346 -23.568 1.00 0.00 TIP3 H +ATOM 76188 OH2 TIP3 17308 23.613 14.008 -26.468 1.00 0.00 TIP3 O +ATOM 76189 H1 TIP3 17308 23.700 14.813 -27.037 1.00 0.00 TIP3 H +ATOM 76190 H2 TIP3 17308 23.298 14.394 -25.625 1.00 0.00 TIP3 H +ATOM 76191 OH2 TIP3 17309 22.197 0.719 -26.865 1.00 0.00 TIP3 O +ATOM 76192 H1 TIP3 17309 22.190 1.626 -26.502 1.00 0.00 TIP3 H +ATOM 76193 H2 TIP3 17309 23.133 0.465 -26.663 1.00 0.00 TIP3 H +ATOM 76194 OH2 TIP3 17310 20.423 11.182 -27.876 1.00 0.00 TIP3 O +ATOM 76195 H1 TIP3 17310 21.133 11.743 -27.526 1.00 0.00 TIP3 H +ATOM 76196 H2 TIP3 17310 20.937 10.688 -28.545 1.00 0.00 TIP3 H +ATOM 76197 OH2 TIP3 17311 18.716 3.857 -28.740 1.00 0.00 TIP3 O +ATOM 76198 H1 TIP3 17311 18.784 4.806 -28.490 1.00 0.00 TIP3 H +ATOM 76199 H2 TIP3 17311 17.808 3.785 -29.043 1.00 0.00 TIP3 H +ATOM 76200 OH2 TIP3 17312 18.563 12.658 -23.746 1.00 0.00 TIP3 O +ATOM 76201 H1 TIP3 17312 17.667 12.979 -23.917 1.00 0.00 TIP3 H +ATOM 76202 H2 TIP3 17312 18.979 12.973 -24.566 1.00 0.00 TIP3 H +ATOM 76203 OH2 TIP3 17313 26.550 13.652 -29.596 1.00 0.00 TIP3 O +ATOM 76204 H1 TIP3 17313 25.888 12.978 -29.337 1.00 0.00 TIP3 H +ATOM 76205 H2 TIP3 17313 27.336 13.100 -29.712 1.00 0.00 TIP3 H +ATOM 76206 OH2 TIP3 17314 31.262 13.349 -29.421 1.00 0.00 TIP3 O +ATOM 76207 H1 TIP3 17314 31.493 12.601 -28.842 1.00 0.00 TIP3 H +ATOM 76208 H2 TIP3 17314 32.056 13.484 -29.966 1.00 0.00 TIP3 H +ATOM 76209 OH2 TIP3 17315 22.009 9.323 -29.553 1.00 0.00 TIP3 O +ATOM 76210 H1 TIP3 17315 22.151 8.592 -28.931 1.00 0.00 TIP3 H +ATOM 76211 H2 TIP3 17315 22.791 9.214 -30.126 1.00 0.00 TIP3 H +ATOM 76212 OH2 TIP3 17316 27.460 10.470 -29.751 1.00 0.00 TIP3 O +ATOM 76213 H1 TIP3 17316 27.202 10.517 -28.814 1.00 0.00 TIP3 H +ATOM 76214 H2 TIP3 17316 27.306 9.513 -29.909 1.00 0.00 TIP3 H +ATOM 76215 OH2 TIP3 17317 23.245 7.352 -27.051 1.00 0.00 TIP3 O +ATOM 76216 H1 TIP3 17317 22.692 6.812 -26.459 1.00 0.00 TIP3 H +ATOM 76217 H2 TIP3 17317 23.547 6.694 -27.715 1.00 0.00 TIP3 H +ATOM 76218 OH2 TIP3 17318 24.290 5.600 -28.891 1.00 0.00 TIP3 O +ATOM 76219 H1 TIP3 17318 24.135 5.537 -29.852 1.00 0.00 TIP3 H +ATOM 76220 H2 TIP3 17318 25.270 5.608 -28.823 1.00 0.00 TIP3 H +ATOM 76221 OH2 TIP3 17319 33.664 7.866 -29.467 1.00 0.00 TIP3 O +ATOM 76222 H1 TIP3 17319 33.440 7.569 -30.363 1.00 0.00 TIP3 H +ATOM 76223 H2 TIP3 17319 33.700 8.849 -29.606 1.00 0.00 TIP3 H +ATOM 76224 OH2 TIP3 17320 24.130 16.306 -27.772 1.00 0.00 TIP3 O +ATOM 76225 H1 TIP3 17320 25.109 16.303 -27.714 1.00 0.00 TIP3 H +ATOM 76226 H2 TIP3 17320 24.025 16.856 -28.557 1.00 0.00 TIP3 H +ATOM 76227 OH2 TIP3 17321 17.666 10.854 -28.308 1.00 0.00 TIP3 O +ATOM 76228 H1 TIP3 17321 18.636 10.941 -28.165 1.00 0.00 TIP3 H +ATOM 76229 H2 TIP3 17321 17.682 10.227 -29.072 1.00 0.00 TIP3 H +ATOM 76230 OH2 TIP3 17322 34.122 8.874 -25.369 1.00 0.00 TIP3 O +ATOM 76231 H1 TIP3 17322 35.032 9.243 -25.384 1.00 0.00 TIP3 H +ATOM 76232 H2 TIP3 17322 34.206 8.066 -24.868 1.00 0.00 TIP3 H +ATOM 76233 OH2 TIP3 17323 34.776 6.690 -27.205 1.00 0.00 TIP3 O +ATOM 76234 H1 TIP3 17323 34.267 6.978 -28.001 1.00 0.00 TIP3 H +ATOM 76235 H2 TIP3 17323 34.745 7.509 -26.684 1.00 0.00 TIP3 H +ATOM 76236 OH2 TIP3 17324 33.262 3.993 -28.736 1.00 0.00 TIP3 O +ATOM 76237 H1 TIP3 17324 33.309 4.575 -29.498 1.00 0.00 TIP3 H +ATOM 76238 H2 TIP3 17324 33.001 3.133 -29.147 1.00 0.00 TIP3 H +ATOM 76239 OH2 TIP3 17325 32.045 1.686 -29.331 1.00 0.00 TIP3 O +ATOM 76240 H1 TIP3 17325 32.881 1.176 -29.260 1.00 0.00 TIP3 H +ATOM 76241 H2 TIP3 17325 31.381 0.992 -29.481 1.00 0.00 TIP3 H +ATOM 76242 OH2 TIP3 17326 32.038 3.036 -24.699 1.00 0.00 TIP3 O +ATOM 76243 H1 TIP3 17326 32.212 2.087 -24.520 1.00 0.00 TIP3 H +ATOM 76244 H2 TIP3 17326 32.907 3.296 -25.008 1.00 0.00 TIP3 H +ATOM 76245 OH2 TIP3 17327 32.707 0.218 -24.459 1.00 0.00 TIP3 O +ATOM 76246 H1 TIP3 17327 32.831 -0.317 -23.661 1.00 0.00 TIP3 H +ATOM 76247 H2 TIP3 17327 32.108 -0.353 -24.989 1.00 0.00 TIP3 H +ATOM 76248 OH2 TIP3 17328 34.740 0.131 -27.205 1.00 0.00 TIP3 O +ATOM 76249 H1 TIP3 17328 34.836 -0.384 -28.029 1.00 0.00 TIP3 H +ATOM 76250 H2 TIP3 17328 35.070 0.924 -27.687 1.00 0.00 TIP3 H +ATOM 76251 OH2 TIP3 17329 16.768 0.268 -24.840 1.00 0.00 TIP3 O +ATOM 76252 H1 TIP3 17329 15.871 0.453 -25.111 1.00 0.00 TIP3 H +ATOM 76253 H2 TIP3 17329 17.263 0.741 -25.539 1.00 0.00 TIP3 H +ATOM 76254 OH2 TIP3 17330 31.980 -2.180 -20.783 1.00 0.00 TIP3 O +ATOM 76255 H1 TIP3 17330 32.641 -1.488 -20.997 1.00 0.00 TIP3 H +ATOM 76256 H2 TIP3 17330 31.167 -1.680 -20.639 1.00 0.00 TIP3 H +ATOM 76257 OH2 TIP3 17331 33.857 -0.773 -22.040 1.00 0.00 TIP3 O +ATOM 76258 H1 TIP3 17331 34.375 -1.415 -22.588 1.00 0.00 TIP3 H +ATOM 76259 H2 TIP3 17331 34.239 0.076 -22.285 1.00 0.00 TIP3 H +ATOM 76260 OH2 TIP3 17332 18.107 -1.719 -26.899 1.00 0.00 TIP3 O +ATOM 76261 H1 TIP3 17332 18.548 -1.104 -27.510 1.00 0.00 TIP3 H +ATOM 76262 H2 TIP3 17332 17.492 -1.106 -26.479 1.00 0.00 TIP3 H +ATOM 76263 OH2 TIP3 17333 23.759 -1.707 -22.891 1.00 0.00 TIP3 O +ATOM 76264 H1 TIP3 17333 24.589 -1.224 -23.030 1.00 0.00 TIP3 H +ATOM 76265 H2 TIP3 17333 23.653 -1.637 -21.938 1.00 0.00 TIP3 H +ATOM 76266 OH2 TIP3 17334 30.799 -1.564 -25.472 1.00 0.00 TIP3 O +ATOM 76267 H1 TIP3 17334 30.081 -1.045 -25.897 1.00 0.00 TIP3 H +ATOM 76268 H2 TIP3 17334 30.312 -2.407 -25.375 1.00 0.00 TIP3 H +ATOM 76269 OH2 TIP3 17335 17.989 14.207 -25.908 1.00 0.00 TIP3 O +ATOM 76270 H1 TIP3 17335 17.365 14.147 -26.656 1.00 0.00 TIP3 H +ATOM 76271 H2 TIP3 17335 17.979 15.162 -25.763 1.00 0.00 TIP3 H +ATOM 76272 OH2 TIP3 17336 19.889 0.260 -28.506 1.00 0.00 TIP3 O +ATOM 76273 H1 TIP3 17336 20.408 -0.388 -29.012 1.00 0.00 TIP3 H +ATOM 76274 H2 TIP3 17336 20.546 0.544 -27.845 1.00 0.00 TIP3 H +ATOM 76275 OH2 TIP3 17337 24.760 0.458 -25.976 1.00 0.00 TIP3 O +ATOM 76276 H1 TIP3 17337 25.218 -0.159 -25.394 1.00 0.00 TIP3 H +ATOM 76277 H2 TIP3 17337 25.054 1.309 -25.601 1.00 0.00 TIP3 H +ATOM 76278 OH2 TIP3 17338 26.694 15.439 -27.672 1.00 0.00 TIP3 O +ATOM 76279 H1 TIP3 17338 27.629 15.759 -27.746 1.00 0.00 TIP3 H +ATOM 76280 H2 TIP3 17338 26.651 14.920 -28.501 1.00 0.00 TIP3 H +ATOM 76281 OH2 TIP3 17339 33.609 14.978 -24.898 1.00 0.00 TIP3 O +ATOM 76282 H1 TIP3 17339 33.313 14.205 -25.426 1.00 0.00 TIP3 H +ATOM 76283 H2 TIP3 17339 33.410 15.722 -25.503 1.00 0.00 TIP3 H +ATOM 76284 OH2 TIP3 17340 19.740 15.209 -29.029 1.00 0.00 TIP3 O +ATOM 76285 H1 TIP3 17340 19.494 15.457 -28.126 1.00 0.00 TIP3 H +ATOM 76286 H2 TIP3 17340 20.520 14.638 -28.875 1.00 0.00 TIP3 H +ATOM 76287 OH2 TIP3 17341 35.931 4.571 -23.732 1.00 0.00 TIP3 O +ATOM 76288 H1 TIP3 17341 35.664 5.473 -23.908 1.00 0.00 TIP3 H +ATOM 76289 H2 TIP3 17341 35.403 4.076 -24.379 1.00 0.00 TIP3 H +ATOM 76290 OH2 TIP3 17342 37.316 4.009 -20.617 1.00 0.00 TIP3 O +ATOM 76291 H1 TIP3 17342 38.157 3.836 -20.184 1.00 0.00 TIP3 H +ATOM 76292 H2 TIP3 17342 37.543 4.044 -21.560 1.00 0.00 TIP3 H +ATOM 76293 OH2 TIP3 17343 36.659 10.043 -25.378 1.00 0.00 TIP3 O +ATOM 76294 H1 TIP3 17343 36.475 10.394 -26.283 1.00 0.00 TIP3 H +ATOM 76295 H2 TIP3 17343 36.869 10.873 -24.918 1.00 0.00 TIP3 H +ATOM 76296 OH2 TIP3 17344 39.881 6.914 -24.854 1.00 0.00 TIP3 O +ATOM 76297 H1 TIP3 17344 39.645 7.669 -25.422 1.00 0.00 TIP3 H +ATOM 76298 H2 TIP3 17344 39.224 6.259 -25.097 1.00 0.00 TIP3 H +ATOM 76299 OH2 TIP3 17345 38.726 14.572 -22.968 1.00 0.00 TIP3 O +ATOM 76300 H1 TIP3 17345 39.052 14.210 -22.100 1.00 0.00 TIP3 H +ATOM 76301 H2 TIP3 17345 37.867 14.170 -23.112 1.00 0.00 TIP3 H +ATOM 76302 OH2 TIP3 17346 36.792 2.130 -26.687 1.00 0.00 TIP3 O +ATOM 76303 H1 TIP3 17346 37.159 2.616 -27.449 1.00 0.00 TIP3 H +ATOM 76304 H2 TIP3 17346 35.977 2.648 -26.543 1.00 0.00 TIP3 H +ATOM 76305 OH2 TIP3 17347 38.312 3.175 -23.146 1.00 0.00 TIP3 O +ATOM 76306 H1 TIP3 17347 37.448 3.316 -23.561 1.00 0.00 TIP3 H +ATOM 76307 H2 TIP3 17347 38.605 2.324 -23.486 1.00 0.00 TIP3 H +ATOM 76308 OH2 TIP3 17348 -40.806 0.188 -23.441 1.00 0.00 TIP3 O +ATOM 76309 H1 TIP3 17348 -40.735 -0.777 -23.578 1.00 0.00 TIP3 H +ATOM 76310 H2 TIP3 17348 -39.989 0.407 -23.913 1.00 0.00 TIP3 H +ATOM 76311 OH2 TIP3 17349 39.165 8.226 -20.240 1.00 0.00 TIP3 O +ATOM 76312 H1 TIP3 17349 39.955 8.243 -20.781 1.00 0.00 TIP3 H +ATOM 76313 H2 TIP3 17349 39.285 7.431 -19.707 1.00 0.00 TIP3 H +ATOM 76314 OH2 TIP3 17350 37.387 6.632 -28.151 1.00 0.00 TIP3 O +ATOM 76315 H1 TIP3 17350 37.920 7.350 -27.762 1.00 0.00 TIP3 H +ATOM 76316 H2 TIP3 17350 36.469 6.945 -28.008 1.00 0.00 TIP3 H +ATOM 76317 OH2 TIP3 17351 38.761 8.599 -26.669 1.00 0.00 TIP3 O +ATOM 76318 H1 TIP3 17351 38.004 8.980 -26.191 1.00 0.00 TIP3 H +ATOM 76319 H2 TIP3 17351 39.162 9.425 -26.972 1.00 0.00 TIP3 H +ATOM 76320 OH2 TIP3 17352 39.155 11.199 -27.801 1.00 0.00 TIP3 O +ATOM 76321 H1 TIP3 17352 39.790 11.841 -27.458 1.00 0.00 TIP3 H +ATOM 76322 H2 TIP3 17352 39.740 10.768 -28.451 1.00 0.00 TIP3 H +ATOM 76323 OH2 TIP3 17353 37.590 3.839 -28.692 1.00 0.00 TIP3 O +ATOM 76324 H1 TIP3 17353 37.610 4.802 -28.536 1.00 0.00 TIP3 H +ATOM 76325 H2 TIP3 17353 36.725 3.670 -29.081 1.00 0.00 TIP3 H +ATOM 76326 OH2 TIP3 17354 37.272 12.506 -23.876 1.00 0.00 TIP3 O +ATOM 76327 H1 TIP3 17354 36.477 13.037 -24.015 1.00 0.00 TIP3 H +ATOM 76328 H2 TIP3 17354 37.888 12.926 -24.502 1.00 0.00 TIP3 H +ATOM 76329 OH2 TIP3 17355 36.625 10.584 -28.060 1.00 0.00 TIP3 O +ATOM 76330 H1 TIP3 17355 37.531 10.938 -28.128 1.00 0.00 TIP3 H +ATOM 76331 H2 TIP3 17355 36.469 10.350 -29.008 1.00 0.00 TIP3 H +ATOM 76332 OH2 TIP3 17356 35.314 16.192 -23.407 1.00 0.00 TIP3 O +ATOM 76333 H1 TIP3 17356 34.595 15.696 -23.877 1.00 0.00 TIP3 H +ATOM 76334 H2 TIP3 17356 35.643 15.599 -22.733 1.00 0.00 TIP3 H +ATOM 76335 OH2 TIP3 17357 35.712 0.395 -24.754 1.00 0.00 TIP3 O +ATOM 76336 H1 TIP3 17357 34.797 0.361 -25.080 1.00 0.00 TIP3 H +ATOM 76337 H2 TIP3 17357 36.116 0.709 -25.587 1.00 0.00 TIP3 H +ATOM 76338 OH2 TIP3 17358 39.864 13.801 -20.779 1.00 0.00 TIP3 O +ATOM 76339 H1 TIP3 17358 39.332 13.089 -20.372 1.00 0.00 TIP3 H +ATOM 76340 H2 TIP3 17358 40.453 13.899 -20.010 1.00 0.00 TIP3 H +ATOM 76341 OH2 TIP3 17359 36.883 -1.782 -26.855 1.00 0.00 TIP3 O +ATOM 76342 H1 TIP3 17359 37.427 -1.147 -27.392 1.00 0.00 TIP3 H +ATOM 76343 H2 TIP3 17359 36.266 -1.158 -26.448 1.00 0.00 TIP3 H +ATOM 76344 OH2 TIP3 17360 36.837 14.230 -25.903 1.00 0.00 TIP3 O +ATOM 76345 H1 TIP3 17360 36.172 14.135 -26.613 1.00 0.00 TIP3 H +ATOM 76346 H2 TIP3 17360 36.846 15.198 -25.851 1.00 0.00 TIP3 H +ATOM 76347 OH2 TIP3 17361 38.518 -0.214 -28.139 1.00 0.00 TIP3 O +ATOM 76348 H1 TIP3 17361 38.998 -0.292 -28.976 1.00 0.00 TIP3 H +ATOM 76349 H2 TIP3 17361 39.083 0.510 -27.813 1.00 0.00 TIP3 H +ATOM 76350 OH2 TIP3 17362 38.661 15.303 -29.006 1.00 0.00 TIP3 O +ATOM 76351 H1 TIP3 17362 38.278 15.467 -28.129 1.00 0.00 TIP3 H +ATOM 76352 H2 TIP3 17362 39.360 14.665 -28.841 1.00 0.00 TIP3 H +ATOM 76353 OH2 TIP3 17363 -39.347 23.359 -23.922 1.00 0.00 TIP3 O +ATOM 76354 H1 TIP3 17363 -39.639 24.301 -23.945 1.00 0.00 TIP3 H +ATOM 76355 H2 TIP3 17363 -40.087 22.899 -24.346 1.00 0.00 TIP3 H +ATOM 76356 OH2 TIP3 17364 -38.793 25.522 -21.643 1.00 0.00 TIP3 O +ATOM 76357 H1 TIP3 17364 -38.266 24.911 -21.127 1.00 0.00 TIP3 H +ATOM 76358 H2 TIP3 17364 -38.130 25.873 -22.260 1.00 0.00 TIP3 H +ATOM 76359 OH2 TIP3 17365 -34.654 20.765 -21.303 1.00 0.00 TIP3 O +ATOM 76360 H1 TIP3 17365 -34.563 21.595 -21.798 1.00 0.00 TIP3 H +ATOM 76361 H2 TIP3 17365 -35.179 20.224 -21.913 1.00 0.00 TIP3 H +ATOM 76362 OH2 TIP3 17366 -26.980 20.748 -22.974 1.00 0.00 TIP3 O +ATOM 76363 H1 TIP3 17366 -26.351 20.497 -22.296 1.00 0.00 TIP3 H +ATOM 76364 H2 TIP3 17366 -26.476 21.416 -23.454 1.00 0.00 TIP3 H +ATOM 76365 OH2 TIP3 17367 -32.854 24.697 -21.542 1.00 0.00 TIP3 O +ATOM 76366 H1 TIP3 17367 -32.346 24.220 -20.885 1.00 0.00 TIP3 H +ATOM 76367 H2 TIP3 17367 -33.454 24.002 -21.863 1.00 0.00 TIP3 H +ATOM 76368 OH2 TIP3 17368 -28.442 29.142 -23.763 1.00 0.00 TIP3 O +ATOM 76369 H1 TIP3 17368 -28.735 28.793 -24.615 1.00 0.00 TIP3 H +ATOM 76370 H2 TIP3 17368 -28.811 30.048 -23.749 1.00 0.00 TIP3 H +ATOM 76371 OH2 TIP3 17369 -38.578 28.932 -25.545 1.00 0.00 TIP3 O +ATOM 76372 H1 TIP3 17369 -39.123 29.261 -26.271 1.00 0.00 TIP3 H +ATOM 76373 H2 TIP3 17369 -38.728 29.607 -24.868 1.00 0.00 TIP3 H +ATOM 76374 OH2 TIP3 17370 -25.657 30.280 -23.584 1.00 0.00 TIP3 O +ATOM 76375 H1 TIP3 17370 -25.975 29.594 -24.195 1.00 0.00 TIP3 H +ATOM 76376 H2 TIP3 17370 -25.572 29.801 -22.760 1.00 0.00 TIP3 H +ATOM 76377 OH2 TIP3 17371 -29.552 25.827 -25.295 1.00 0.00 TIP3 O +ATOM 76378 H1 TIP3 17371 -30.254 26.344 -25.718 1.00 0.00 TIP3 H +ATOM 76379 H2 TIP3 17371 -28.844 25.828 -25.965 1.00 0.00 TIP3 H +ATOM 76380 OH2 TIP3 17372 -29.447 24.393 -28.415 1.00 0.00 TIP3 O +ATOM 76381 H1 TIP3 17372 -28.822 24.336 -27.670 1.00 0.00 TIP3 H +ATOM 76382 H2 TIP3 17372 -29.178 23.582 -28.858 1.00 0.00 TIP3 H +ATOM 76383 OH2 TIP3 17373 -26.094 25.965 -24.407 1.00 0.00 TIP3 O +ATOM 76384 H1 TIP3 17373 -26.878 26.138 -23.867 1.00 0.00 TIP3 H +ATOM 76385 H2 TIP3 17373 -25.596 25.259 -23.939 1.00 0.00 TIP3 H +ATOM 76386 OH2 TIP3 17374 -34.472 26.622 -22.548 1.00 0.00 TIP3 O +ATOM 76387 H1 TIP3 17374 -34.822 26.132 -23.319 1.00 0.00 TIP3 H +ATOM 76388 H2 TIP3 17374 -33.916 25.949 -22.084 1.00 0.00 TIP3 H +ATOM 76389 OH2 TIP3 17375 -27.221 25.224 -26.754 1.00 0.00 TIP3 O +ATOM 76390 H1 TIP3 17375 -26.665 25.346 -25.953 1.00 0.00 TIP3 H +ATOM 76391 H2 TIP3 17375 -26.717 25.658 -27.481 1.00 0.00 TIP3 H +ATOM 76392 OH2 TIP3 17376 -29.433 31.847 -23.251 1.00 0.00 TIP3 O +ATOM 76393 H1 TIP3 17376 -29.113 32.218 -22.434 1.00 0.00 TIP3 H +ATOM 76394 H2 TIP3 17376 -30.068 32.505 -23.576 1.00 0.00 TIP3 H +ATOM 76395 OH2 TIP3 17377 -23.479 16.880 -26.867 1.00 0.00 TIP3 O +ATOM 76396 H1 TIP3 17377 -24.425 16.962 -26.604 1.00 0.00 TIP3 H +ATOM 76397 H2 TIP3 17377 -23.264 17.761 -27.240 1.00 0.00 TIP3 H +ATOM 76398 OH2 TIP3 17378 -35.540 25.624 -24.855 1.00 0.00 TIP3 O +ATOM 76399 H1 TIP3 17378 -35.841 26.389 -25.388 1.00 0.00 TIP3 H +ATOM 76400 H2 TIP3 17378 -36.156 24.938 -25.113 1.00 0.00 TIP3 H +ATOM 76401 OH2 TIP3 17379 -22.354 31.234 -28.501 1.00 0.00 TIP3 O +ATOM 76402 H1 TIP3 17379 -22.170 32.172 -28.302 1.00 0.00 TIP3 H +ATOM 76403 H2 TIP3 17379 -21.442 30.892 -28.467 1.00 0.00 TIP3 H +ATOM 76404 OH2 TIP3 17380 -29.945 34.824 -24.844 1.00 0.00 TIP3 O +ATOM 76405 H1 TIP3 17380 -30.124 34.698 -25.800 1.00 0.00 TIP3 H +ATOM 76406 H2 TIP3 17380 -30.040 35.784 -24.731 1.00 0.00 TIP3 H +ATOM 76407 OH2 TIP3 17381 -36.443 33.669 -22.953 1.00 0.00 TIP3 O +ATOM 76408 H1 TIP3 17381 -36.254 33.073 -22.215 1.00 0.00 TIP3 H +ATOM 76409 H2 TIP3 17381 -37.191 33.215 -23.387 1.00 0.00 TIP3 H +ATOM 76410 OH2 TIP3 17382 -26.935 34.013 -27.880 1.00 0.00 TIP3 O +ATOM 76411 H1 TIP3 17382 -26.473 33.251 -28.305 1.00 0.00 TIP3 H +ATOM 76412 H2 TIP3 17382 -26.912 33.762 -26.936 1.00 0.00 TIP3 H +ATOM 76413 OH2 TIP3 17383 -27.249 33.971 -25.070 1.00 0.00 TIP3 O +ATOM 76414 H1 TIP3 17383 -28.224 34.028 -24.979 1.00 0.00 TIP3 H +ATOM 76415 H2 TIP3 17383 -27.056 33.148 -24.597 1.00 0.00 TIP3 H +ATOM 76416 OH2 TIP3 17384 -25.773 26.278 -28.842 1.00 0.00 TIP3 O +ATOM 76417 H1 TIP3 17384 -25.823 26.002 -29.785 1.00 0.00 TIP3 H +ATOM 76418 H2 TIP3 17384 -24.872 26.640 -28.853 1.00 0.00 TIP3 H +ATOM 76419 OH2 TIP3 17385 -30.140 20.007 -28.733 1.00 0.00 TIP3 O +ATOM 76420 H1 TIP3 17385 -30.298 20.224 -27.780 1.00 0.00 TIP3 H +ATOM 76421 H2 TIP3 17385 -30.536 19.128 -28.777 1.00 0.00 TIP3 H +ATOM 76422 OH2 TIP3 17386 -34.372 22.989 -23.038 1.00 0.00 TIP3 O +ATOM 76423 H1 TIP3 17386 -35.315 22.719 -23.071 1.00 0.00 TIP3 H +ATOM 76424 H2 TIP3 17386 -33.987 22.623 -23.864 1.00 0.00 TIP3 H +ATOM 76425 OH2 TIP3 17387 -28.582 23.674 -24.150 1.00 0.00 TIP3 O +ATOM 76426 H1 TIP3 17387 -29.239 24.263 -24.577 1.00 0.00 TIP3 H +ATOM 76427 H2 TIP3 17387 -28.223 23.207 -24.919 1.00 0.00 TIP3 H +ATOM 76428 OH2 TIP3 17388 -33.341 20.566 -29.147 1.00 0.00 TIP3 O +ATOM 76429 H1 TIP3 17388 -33.857 20.035 -28.522 1.00 0.00 TIP3 H +ATOM 76430 H2 TIP3 17388 -33.960 20.897 -29.800 1.00 0.00 TIP3 H +ATOM 76431 OH2 TIP3 17389 -38.816 21.025 -26.794 1.00 0.00 TIP3 O +ATOM 76432 H1 TIP3 17389 -38.303 21.619 -27.387 1.00 0.00 TIP3 H +ATOM 76433 H2 TIP3 17389 -39.505 21.620 -26.485 1.00 0.00 TIP3 H +ATOM 76434 OH2 TIP3 17390 -36.893 22.070 -23.151 1.00 0.00 TIP3 O +ATOM 76435 H1 TIP3 17390 -37.790 22.283 -23.445 1.00 0.00 TIP3 H +ATOM 76436 H2 TIP3 17390 -36.790 21.139 -23.419 1.00 0.00 TIP3 H +ATOM 76437 OH2 TIP3 17391 -33.335 22.090 -25.432 1.00 0.00 TIP3 O +ATOM 76438 H1 TIP3 17391 -32.376 22.223 -25.318 1.00 0.00 TIP3 H +ATOM 76439 H2 TIP3 17391 -33.588 22.768 -26.086 1.00 0.00 TIP3 H +ATOM 76440 OH2 TIP3 17392 -34.680 23.302 -27.945 1.00 0.00 TIP3 O +ATOM 76441 H1 TIP3 17392 -35.166 22.915 -28.686 1.00 0.00 TIP3 H +ATOM 76442 H2 TIP3 17392 -33.823 23.456 -28.376 1.00 0.00 TIP3 H +ATOM 76443 OH2 TIP3 17393 -35.556 19.467 -23.686 1.00 0.00 TIP3 O +ATOM 76444 H1 TIP3 17393 -35.944 18.565 -23.613 1.00 0.00 TIP3 H +ATOM 76445 H2 TIP3 17393 -34.737 19.302 -24.165 1.00 0.00 TIP3 H +ATOM 76446 OH2 TIP3 17394 -31.316 27.737 -25.924 1.00 0.00 TIP3 O +ATOM 76447 H1 TIP3 17394 -32.131 27.334 -26.300 1.00 0.00 TIP3 H +ATOM 76448 H2 TIP3 17394 -31.585 27.876 -24.988 1.00 0.00 TIP3 H +ATOM 76449 OH2 TIP3 17395 -27.496 20.670 -27.877 1.00 0.00 TIP3 O +ATOM 76450 H1 TIP3 17395 -28.469 20.781 -27.846 1.00 0.00 TIP3 H +ATOM 76451 H2 TIP3 17395 -27.195 21.441 -27.346 1.00 0.00 TIP3 H +ATOM 76452 OH2 TIP3 17396 -26.735 22.553 -26.181 1.00 0.00 TIP3 O +ATOM 76453 H1 TIP3 17396 -25.851 22.419 -25.792 1.00 0.00 TIP3 H +ATOM 76454 H2 TIP3 17396 -26.644 23.351 -26.722 1.00 0.00 TIP3 H +ATOM 76455 OH2 TIP3 17397 -29.242 29.245 -26.931 1.00 0.00 TIP3 O +ATOM 76456 H1 TIP3 17397 -29.574 30.102 -26.597 1.00 0.00 TIP3 H +ATOM 76457 H2 TIP3 17397 -29.964 28.637 -26.679 1.00 0.00 TIP3 H +ATOM 76458 OH2 TIP3 17398 -22.182 22.782 -26.052 1.00 0.00 TIP3 O +ATOM 76459 H1 TIP3 17398 -22.382 22.388 -26.927 1.00 0.00 TIP3 H +ATOM 76460 H2 TIP3 17398 -21.800 23.605 -26.422 1.00 0.00 TIP3 H +ATOM 76461 OH2 TIP3 17399 -23.655 31.507 -26.017 1.00 0.00 TIP3 O +ATOM 76462 H1 TIP3 17399 -23.942 30.663 -25.653 1.00 0.00 TIP3 H +ATOM 76463 H2 TIP3 17399 -23.244 31.262 -26.859 1.00 0.00 TIP3 H +ATOM 76464 OH2 TIP3 17400 -33.767 30.664 -22.836 1.00 0.00 TIP3 O +ATOM 76465 H1 TIP3 17400 -33.350 31.515 -23.030 1.00 0.00 TIP3 H +ATOM 76466 H2 TIP3 17400 -34.697 30.827 -23.029 1.00 0.00 TIP3 H +ATOM 76467 OH2 TIP3 17401 -38.105 25.507 -28.170 1.00 0.00 TIP3 O +ATOM 76468 H1 TIP3 17401 -37.483 26.172 -27.804 1.00 0.00 TIP3 H +ATOM 76469 H2 TIP3 17401 -38.941 25.868 -27.865 1.00 0.00 TIP3 H +ATOM 76470 OH2 TIP3 17402 -32.450 28.320 -23.336 1.00 0.00 TIP3 O +ATOM 76471 H1 TIP3 17402 -32.721 29.229 -23.116 1.00 0.00 TIP3 H +ATOM 76472 H2 TIP3 17402 -33.136 27.843 -22.822 1.00 0.00 TIP3 H +ATOM 76473 OH2 TIP3 17403 -33.756 33.355 -23.705 1.00 0.00 TIP3 O +ATOM 76474 H1 TIP3 17403 -34.721 33.468 -23.657 1.00 0.00 TIP3 H +ATOM 76475 H2 TIP3 17403 -33.427 34.207 -23.392 1.00 0.00 TIP3 H +ATOM 76476 OH2 TIP3 17404 -26.093 29.619 -28.146 1.00 0.00 TIP3 O +ATOM 76477 H1 TIP3 17404 -25.787 29.145 -27.346 1.00 0.00 TIP3 H +ATOM 76478 H2 TIP3 17404 -27.039 29.404 -28.054 1.00 0.00 TIP3 H +ATOM 76479 OH2 TIP3 17405 -21.666 33.881 -27.894 1.00 0.00 TIP3 O +ATOM 76480 H1 TIP3 17405 -20.993 34.554 -28.095 1.00 0.00 TIP3 H +ATOM 76481 H2 TIP3 17405 -22.382 34.494 -27.617 1.00 0.00 TIP3 H +ATOM 76482 OH2 TIP3 17406 -25.337 28.258 -25.883 1.00 0.00 TIP3 O +ATOM 76483 H1 TIP3 17406 -25.567 27.427 -25.414 1.00 0.00 TIP3 H +ATOM 76484 H2 TIP3 17406 -24.370 28.245 -25.744 1.00 0.00 TIP3 H +ATOM 76485 OH2 TIP3 17407 -31.954 30.665 -29.602 1.00 0.00 TIP3 O +ATOM 76486 H1 TIP3 17407 -31.915 29.940 -30.257 1.00 0.00 TIP3 H +ATOM 76487 H2 TIP3 17407 -32.473 30.219 -28.901 1.00 0.00 TIP3 H +ATOM 76488 OH2 TIP3 17408 -33.233 30.195 -27.183 1.00 0.00 TIP3 O +ATOM 76489 H1 TIP3 17408 -32.951 29.680 -26.417 1.00 0.00 TIP3 H +ATOM 76490 H2 TIP3 17408 -33.137 31.117 -26.859 1.00 0.00 TIP3 H +ATOM 76491 OH2 TIP3 17409 -36.703 27.417 -26.721 1.00 0.00 TIP3 O +ATOM 76492 H1 TIP3 17409 -37.408 27.830 -26.156 1.00 0.00 TIP3 H +ATOM 76493 H2 TIP3 17409 -36.206 28.207 -27.003 1.00 0.00 TIP3 H +ATOM 76494 OH2 TIP3 17410 -27.688 19.444 -25.325 1.00 0.00 TIP3 O +ATOM 76495 H1 TIP3 17410 -27.918 20.064 -26.047 1.00 0.00 TIP3 H +ATOM 76496 H2 TIP3 17410 -27.600 20.064 -24.569 1.00 0.00 TIP3 H +ATOM 76497 OH2 TIP3 17411 -30.408 31.865 -26.471 1.00 0.00 TIP3 O +ATOM 76498 H1 TIP3 17411 -31.245 32.372 -26.431 1.00 0.00 TIP3 H +ATOM 76499 H2 TIP3 17411 -29.873 32.407 -27.071 1.00 0.00 TIP3 H +ATOM 76500 OH2 TIP3 17412 -30.994 22.157 -23.451 1.00 0.00 TIP3 O +ATOM 76501 H1 TIP3 17412 -30.363 22.189 -24.207 1.00 0.00 TIP3 H +ATOM 76502 H2 TIP3 17412 -31.206 21.223 -23.452 1.00 0.00 TIP3 H +ATOM 76503 OH2 TIP3 17413 -30.049 18.548 -23.680 1.00 0.00 TIP3 O +ATOM 76504 H1 TIP3 17413 -30.210 19.130 -22.913 1.00 0.00 TIP3 H +ATOM 76505 H2 TIP3 17413 -29.295 19.029 -24.087 1.00 0.00 TIP3 H +ATOM 76506 OH2 TIP3 17414 -32.983 32.888 -26.463 1.00 0.00 TIP3 O +ATOM 76507 H1 TIP3 17414 -32.949 33.697 -27.036 1.00 0.00 TIP3 H +ATOM 76508 H2 TIP3 17414 -33.292 33.258 -25.614 1.00 0.00 TIP3 H +ATOM 76509 OH2 TIP3 17415 -34.382 19.621 -26.822 1.00 0.00 TIP3 O +ATOM 76510 H1 TIP3 17415 -34.353 20.525 -26.452 1.00 0.00 TIP3 H +ATOM 76511 H2 TIP3 17415 -33.462 19.334 -26.613 1.00 0.00 TIP3 H +ATOM 76512 OH2 TIP3 17416 -36.014 30.054 -27.891 1.00 0.00 TIP3 O +ATOM 76513 H1 TIP3 17416 -35.360 30.660 -27.532 1.00 0.00 TIP3 H +ATOM 76514 H2 TIP3 17416 -35.491 29.556 -28.548 1.00 0.00 TIP3 H +ATOM 76515 OH2 TIP3 17417 -37.876 22.672 -28.685 1.00 0.00 TIP3 O +ATOM 76516 H1 TIP3 17417 -37.779 23.626 -28.459 1.00 0.00 TIP3 H +ATOM 76517 H2 TIP3 17417 -38.776 22.619 -29.008 1.00 0.00 TIP3 H +ATOM 76518 OH2 TIP3 17418 -36.889 17.368 -20.054 1.00 0.00 TIP3 O +ATOM 76519 H1 TIP3 17418 -37.231 17.685 -20.914 1.00 0.00 TIP3 H +ATOM 76520 H2 TIP3 17418 -37.619 16.818 -19.796 1.00 0.00 TIP3 H +ATOM 76521 OH2 TIP3 17419 -37.988 31.490 -23.762 1.00 0.00 TIP3 O +ATOM 76522 H1 TIP3 17419 -38.909 31.735 -23.929 1.00 0.00 TIP3 H +ATOM 76523 H2 TIP3 17419 -37.591 31.819 -24.580 1.00 0.00 TIP3 H +ATOM 76524 OH2 TIP3 17420 -29.950 32.521 -29.483 1.00 0.00 TIP3 O +ATOM 76525 H1 TIP3 17420 -30.669 31.863 -29.337 1.00 0.00 TIP3 H +ATOM 76526 H2 TIP3 17420 -29.251 31.915 -29.777 1.00 0.00 TIP3 H +ATOM 76527 OH2 TIP3 17421 -25.432 32.218 -29.341 1.00 0.00 TIP3 O +ATOM 76528 H1 TIP3 17421 -25.121 31.466 -28.807 1.00 0.00 TIP3 H +ATOM 76529 H2 TIP3 17421 -24.666 32.446 -29.885 1.00 0.00 TIP3 H +ATOM 76530 OH2 TIP3 17422 -34.548 28.211 -29.533 1.00 0.00 TIP3 O +ATOM 76531 H1 TIP3 17422 -34.422 27.421 -28.989 1.00 0.00 TIP3 H +ATOM 76532 H2 TIP3 17422 -33.816 28.071 -30.170 1.00 0.00 TIP3 H +ATOM 76533 OH2 TIP3 17423 -29.098 29.330 -29.744 1.00 0.00 TIP3 O +ATOM 76534 H1 TIP3 17423 -29.370 29.359 -28.813 1.00 0.00 TIP3 H +ATOM 76535 H2 TIP3 17423 -29.283 28.376 -29.932 1.00 0.00 TIP3 H +ATOM 76536 OH2 TIP3 17424 -33.372 26.222 -27.110 1.00 0.00 TIP3 O +ATOM 76537 H1 TIP3 17424 -33.829 25.648 -26.472 1.00 0.00 TIP3 H +ATOM 76538 H2 TIP3 17424 -32.984 25.557 -27.726 1.00 0.00 TIP3 H +ATOM 76539 OH2 TIP3 17425 -32.252 24.415 -28.874 1.00 0.00 TIP3 O +ATOM 76540 H1 TIP3 17425 -32.407 24.314 -29.847 1.00 0.00 TIP3 H +ATOM 76541 H2 TIP3 17425 -31.279 24.466 -28.827 1.00 0.00 TIP3 H +ATOM 76542 OH2 TIP3 17426 -22.978 26.742 -29.483 1.00 0.00 TIP3 O +ATOM 76543 H1 TIP3 17426 -23.137 26.381 -30.374 1.00 0.00 TIP3 H +ATOM 76544 H2 TIP3 17426 -22.847 27.701 -29.671 1.00 0.00 TIP3 H +ATOM 76545 OH2 TIP3 17427 -32.448 35.102 -27.820 1.00 0.00 TIP3 O +ATOM 76546 H1 TIP3 17427 -31.482 35.197 -27.734 1.00 0.00 TIP3 H +ATOM 76547 H2 TIP3 17427 -32.565 35.698 -28.578 1.00 0.00 TIP3 H +ATOM 76548 OH2 TIP3 17428 -38.485 29.534 -28.254 1.00 0.00 TIP3 O +ATOM 76549 H1 TIP3 17428 -37.522 29.704 -28.174 1.00 0.00 TIP3 H +ATOM 76550 H2 TIP3 17428 -38.550 29.005 -29.067 1.00 0.00 TIP3 H +ATOM 76551 OH2 TIP3 17429 40.436 35.417 -23.410 1.00 0.00 TIP3 O +ATOM 76552 H1 TIP3 17429 39.643 35.011 -23.839 1.00 0.00 TIP3 H +ATOM 76553 H2 TIP3 17429 40.513 34.635 -22.841 1.00 0.00 TIP3 H +ATOM 76554 OH2 TIP3 17430 -22.410 27.682 -25.496 1.00 0.00 TIP3 O +ATOM 76555 H1 TIP3 17430 -21.530 28.068 -25.351 1.00 0.00 TIP3 H +ATOM 76556 H2 TIP3 17430 -22.401 26.965 -24.825 1.00 0.00 TIP3 H +ATOM 76557 OH2 TIP3 17431 -22.053 25.734 -23.614 1.00 0.00 TIP3 O +ATOM 76558 H1 TIP3 17431 -22.786 25.265 -23.168 1.00 0.00 TIP3 H +ATOM 76559 H2 TIP3 17431 -21.472 25.915 -22.840 1.00 0.00 TIP3 H +ATOM 76560 OH2 TIP3 17432 -21.698 25.638 -27.230 1.00 0.00 TIP3 O +ATOM 76561 H1 TIP3 17432 -22.331 25.866 -27.943 1.00 0.00 TIP3 H +ATOM 76562 H2 TIP3 17432 -21.906 26.310 -26.559 1.00 0.00 TIP3 H +ATOM 76563 OH2 TIP3 17433 -24.127 22.920 -28.881 1.00 0.00 TIP3 O +ATOM 76564 H1 TIP3 17433 -23.379 23.456 -29.215 1.00 0.00 TIP3 H +ATOM 76565 H2 TIP3 17433 -23.644 22.078 -29.071 1.00 0.00 TIP3 H +ATOM 76566 OH2 TIP3 17434 -24.335 24.272 -23.029 1.00 0.00 TIP3 O +ATOM 76567 H1 TIP3 17434 -24.329 23.305 -23.107 1.00 0.00 TIP3 H +ATOM 76568 H2 TIP3 17434 -24.408 24.383 -22.072 1.00 0.00 TIP3 H +ATOM 76569 OH2 TIP3 17435 -24.065 20.175 -29.703 1.00 0.00 TIP3 O +ATOM 76570 H1 TIP3 17435 -23.510 19.862 -28.968 1.00 0.00 TIP3 H +ATOM 76571 H2 TIP3 17435 -24.960 19.903 -29.458 1.00 0.00 TIP3 H +ATOM 76572 OH2 TIP3 17436 -24.541 21.833 -24.574 1.00 0.00 TIP3 O +ATOM 76573 H1 TIP3 17436 -24.275 20.891 -24.547 1.00 0.00 TIP3 H +ATOM 76574 H2 TIP3 17436 -23.723 22.215 -24.949 1.00 0.00 TIP3 H +ATOM 76575 OH2 TIP3 17437 -23.886 19.059 -24.567 1.00 0.00 TIP3 O +ATOM 76576 H1 TIP3 17437 -23.672 18.629 -23.728 1.00 0.00 TIP3 H +ATOM 76577 H2 TIP3 17437 -24.495 18.429 -25.007 1.00 0.00 TIP3 H +ATOM 76578 OH2 TIP3 17438 -38.301 19.867 -19.710 1.00 0.00 TIP3 O +ATOM 76579 H1 TIP3 17438 -37.822 19.036 -19.730 1.00 0.00 TIP3 H +ATOM 76580 H2 TIP3 17438 -37.677 20.556 -19.470 1.00 0.00 TIP3 H +ATOM 76581 OH2 TIP3 17439 -22.086 19.067 -27.958 1.00 0.00 TIP3 O +ATOM 76582 H1 TIP3 17439 -21.664 18.436 -28.573 1.00 0.00 TIP3 H +ATOM 76583 H2 TIP3 17439 -21.491 19.836 -28.026 1.00 0.00 TIP3 H +ATOM 76584 OH2 TIP3 17440 -39.810 18.804 -25.820 1.00 0.00 TIP3 O +ATOM 76585 H1 TIP3 17440 -40.499 19.097 -25.182 1.00 0.00 TIP3 H +ATOM 76586 H2 TIP3 17440 -39.243 19.600 -25.861 1.00 0.00 TIP3 H +ATOM 76587 OH2 TIP3 17441 -36.981 17.285 -22.977 1.00 0.00 TIP3 O +ATOM 76588 H1 TIP3 17441 -37.963 17.269 -23.096 1.00 0.00 TIP3 H +ATOM 76589 H2 TIP3 17441 -36.815 16.380 -22.784 1.00 0.00 TIP3 H +ATOM 76590 OH2 TIP3 17442 -38.492 17.083 -27.221 1.00 0.00 TIP3 O +ATOM 76591 H1 TIP3 17442 -37.944 17.835 -27.444 1.00 0.00 TIP3 H +ATOM 76592 H2 TIP3 17442 -39.053 17.535 -26.534 1.00 0.00 TIP3 H +ATOM 76593 OH2 TIP3 17443 -32.730 17.155 -22.848 1.00 0.00 TIP3 O +ATOM 76594 H1 TIP3 17443 -31.936 17.699 -23.001 1.00 0.00 TIP3 H +ATOM 76595 H2 TIP3 17443 -32.846 17.234 -21.905 1.00 0.00 TIP3 H +ATOM 76596 OH2 TIP3 17444 -26.925 17.178 -21.310 1.00 0.00 TIP3 O +ATOM 76597 H1 TIP3 17444 -27.128 17.459 -22.199 1.00 0.00 TIP3 H +ATOM 76598 H2 TIP3 17444 -27.522 16.446 -21.173 1.00 0.00 TIP3 H +ATOM 76599 OH2 TIP3 17445 -25.807 17.308 -25.578 1.00 0.00 TIP3 O +ATOM 76600 H1 TIP3 17445 -26.553 17.935 -25.719 1.00 0.00 TIP3 H +ATOM 76601 H2 TIP3 17445 -26.268 16.470 -25.350 1.00 0.00 TIP3 H +ATOM 76602 OH2 TIP3 17446 -38.566 33.111 -25.962 1.00 0.00 TIP3 O +ATOM 76603 H1 TIP3 17446 -39.190 32.993 -26.691 1.00 0.00 TIP3 H +ATOM 76604 H2 TIP3 17446 -38.610 34.074 -25.872 1.00 0.00 TIP3 H +ATOM 76605 OH2 TIP3 17447 -36.597 19.120 -27.991 1.00 0.00 TIP3 O +ATOM 76606 H1 TIP3 17447 -36.031 18.467 -28.416 1.00 0.00 TIP3 H +ATOM 76607 H2 TIP3 17447 -35.876 19.541 -27.468 1.00 0.00 TIP3 H +ATOM 76608 OH2 TIP3 17448 -31.975 19.049 -25.882 1.00 0.00 TIP3 O +ATOM 76609 H1 TIP3 17448 -31.372 18.651 -25.244 1.00 0.00 TIP3 H +ATOM 76610 H2 TIP3 17448 -31.670 19.985 -25.822 1.00 0.00 TIP3 H +ATOM 76611 OH2 TIP3 17449 -29.691 34.394 -27.606 1.00 0.00 TIP3 O +ATOM 76612 H1 TIP3 17449 -28.766 34.554 -27.863 1.00 0.00 TIP3 H +ATOM 76613 H2 TIP3 17449 -29.944 33.841 -28.378 1.00 0.00 TIP3 H +ATOM 76614 OH2 TIP3 17450 -23.042 33.873 -24.889 1.00 0.00 TIP3 O +ATOM 76615 H1 TIP3 17450 -23.231 33.083 -25.445 1.00 0.00 TIP3 H +ATOM 76616 H2 TIP3 17450 -23.107 34.605 -25.535 1.00 0.00 TIP3 H +ATOM 76617 OH2 TIP3 17451 -36.863 34.030 -29.011 1.00 0.00 TIP3 O +ATOM 76618 H1 TIP3 17451 -37.070 34.354 -28.123 1.00 0.00 TIP3 H +ATOM 76619 H2 TIP3 17451 -36.043 33.521 -28.857 1.00 0.00 TIP3 H +ATOM 76620 OH2 TIP3 17452 -9.326 26.548 -22.787 1.00 0.00 TIP3 O +ATOM 76621 H1 TIP3 17452 -9.389 27.523 -22.876 1.00 0.00 TIP3 H +ATOM 76622 H2 TIP3 17452 -10.046 26.266 -23.371 1.00 0.00 TIP3 H +ATOM 76623 OH2 TIP3 17453 -6.842 28.798 -21.074 1.00 0.00 TIP3 O +ATOM 76624 H1 TIP3 17453 -7.151 28.009 -20.600 1.00 0.00 TIP3 H +ATOM 76625 H2 TIP3 17453 -6.724 29.440 -20.363 1.00 0.00 TIP3 H +ATOM 76626 OH2 TIP3 17454 -20.587 23.401 -23.802 1.00 0.00 TIP3 O +ATOM 76627 H1 TIP3 17454 -20.942 24.305 -23.853 1.00 0.00 TIP3 H +ATOM 76628 H2 TIP3 17454 -21.193 22.927 -24.381 1.00 0.00 TIP3 H +ATOM 76629 OH2 TIP3 17455 -19.844 25.677 -21.673 1.00 0.00 TIP3 O +ATOM 76630 H1 TIP3 17455 -19.644 24.905 -21.140 1.00 0.00 TIP3 H +ATOM 76631 H2 TIP3 17455 -19.142 25.719 -22.315 1.00 0.00 TIP3 H +ATOM 76632 OH2 TIP3 17456 -8.047 20.814 -22.965 1.00 0.00 TIP3 O +ATOM 76633 H1 TIP3 17456 -7.476 20.445 -22.295 1.00 0.00 TIP3 H +ATOM 76634 H2 TIP3 17456 -7.488 21.388 -23.505 1.00 0.00 TIP3 H +ATOM 76635 OH2 TIP3 17457 -9.717 29.073 -23.757 1.00 0.00 TIP3 O +ATOM 76636 H1 TIP3 17457 -9.864 28.848 -24.684 1.00 0.00 TIP3 H +ATOM 76637 H2 TIP3 17457 -9.914 30.033 -23.708 1.00 0.00 TIP3 H +ATOM 76638 OH2 TIP3 17458 -19.821 28.861 -25.498 1.00 0.00 TIP3 O +ATOM 76639 H1 TIP3 17458 -20.081 29.250 -26.356 1.00 0.00 TIP3 H +ATOM 76640 H2 TIP3 17458 -19.761 29.646 -24.917 1.00 0.00 TIP3 H +ATOM 76641 OH2 TIP3 17459 -6.807 30.248 -23.566 1.00 0.00 TIP3 O +ATOM 76642 H1 TIP3 17459 -7.127 29.573 -24.180 1.00 0.00 TIP3 H +ATOM 76643 H2 TIP3 17459 -6.796 29.785 -22.712 1.00 0.00 TIP3 H +ATOM 76644 OH2 TIP3 17460 -10.650 25.770 -25.304 1.00 0.00 TIP3 O +ATOM 76645 H1 TIP3 17460 -11.355 26.330 -25.689 1.00 0.00 TIP3 H +ATOM 76646 H2 TIP3 17460 -9.942 25.833 -25.971 1.00 0.00 TIP3 H +ATOM 76647 OH2 TIP3 17461 -10.592 24.347 -28.349 1.00 0.00 TIP3 O +ATOM 76648 H1 TIP3 17461 -9.895 24.356 -27.673 1.00 0.00 TIP3 H +ATOM 76649 H2 TIP3 17461 -10.305 23.576 -28.853 1.00 0.00 TIP3 H +ATOM 76650 OH2 TIP3 17462 -7.216 25.936 -24.379 1.00 0.00 TIP3 O +ATOM 76651 H1 TIP3 17462 -7.954 26.179 -23.763 1.00 0.00 TIP3 H +ATOM 76652 H2 TIP3 17462 -6.733 25.274 -23.866 1.00 0.00 TIP3 H +ATOM 76653 OH2 TIP3 17463 -15.565 26.562 -22.454 1.00 0.00 TIP3 O +ATOM 76654 H1 TIP3 17463 -15.951 26.228 -23.305 1.00 0.00 TIP3 H +ATOM 76655 H2 TIP3 17463 -15.075 25.769 -22.171 1.00 0.00 TIP3 H +ATOM 76656 OH2 TIP3 17464 -8.343 25.209 -26.772 1.00 0.00 TIP3 O +ATOM 76657 H1 TIP3 17464 -7.792 25.355 -25.968 1.00 0.00 TIP3 H +ATOM 76658 H2 TIP3 17464 -7.847 25.670 -27.490 1.00 0.00 TIP3 H +ATOM 76659 OH2 TIP3 17465 -10.663 31.902 -23.236 1.00 0.00 TIP3 O +ATOM 76660 H1 TIP3 17465 -10.167 32.246 -22.485 1.00 0.00 TIP3 H +ATOM 76661 H2 TIP3 17465 -11.163 32.651 -23.589 1.00 0.00 TIP3 H +ATOM 76662 OH2 TIP3 17466 -4.568 16.911 -26.877 1.00 0.00 TIP3 O +ATOM 76663 H1 TIP3 17466 -5.501 16.984 -26.574 1.00 0.00 TIP3 H +ATOM 76664 H2 TIP3 17466 -4.411 17.775 -27.293 1.00 0.00 TIP3 H +ATOM 76665 OH2 TIP3 17467 -16.639 25.708 -24.900 1.00 0.00 TIP3 O +ATOM 76666 H1 TIP3 17467 -16.997 26.434 -25.444 1.00 0.00 TIP3 H +ATOM 76667 H2 TIP3 17467 -17.242 24.972 -25.081 1.00 0.00 TIP3 H +ATOM 76668 OH2 TIP3 17468 -3.481 31.212 -28.446 1.00 0.00 TIP3 O +ATOM 76669 H1 TIP3 17468 -3.346 32.169 -28.347 1.00 0.00 TIP3 H +ATOM 76670 H2 TIP3 17468 -2.565 30.890 -28.448 1.00 0.00 TIP3 H +ATOM 76671 OH2 TIP3 17469 -11.156 34.784 -24.893 1.00 0.00 TIP3 O +ATOM 76672 H1 TIP3 17469 -11.256 34.704 -25.864 1.00 0.00 TIP3 H +ATOM 76673 H2 TIP3 17469 -11.162 35.744 -24.728 1.00 0.00 TIP3 H +ATOM 76674 OH2 TIP3 17470 -17.474 33.599 -23.054 1.00 0.00 TIP3 O +ATOM 76675 H1 TIP3 17470 -17.439 33.257 -22.164 1.00 0.00 TIP3 H +ATOM 76676 H2 TIP3 17470 -18.376 33.324 -23.300 1.00 0.00 TIP3 H +ATOM 76677 OH2 TIP3 17471 -8.115 34.009 -27.876 1.00 0.00 TIP3 O +ATOM 76678 H1 TIP3 17471 -7.629 33.262 -28.311 1.00 0.00 TIP3 H +ATOM 76679 H2 TIP3 17471 -8.050 33.740 -26.939 1.00 0.00 TIP3 H +ATOM 76680 OH2 TIP3 17472 -8.395 33.953 -25.104 1.00 0.00 TIP3 O +ATOM 76681 H1 TIP3 17472 -9.357 34.015 -24.937 1.00 0.00 TIP3 H +ATOM 76682 H2 TIP3 17472 -8.149 33.235 -24.495 1.00 0.00 TIP3 H +ATOM 76683 OH2 TIP3 17473 -6.845 26.159 -28.822 1.00 0.00 TIP3 O +ATOM 76684 H1 TIP3 17473 -6.970 26.024 -29.789 1.00 0.00 TIP3 H +ATOM 76685 H2 TIP3 17473 -6.048 26.709 -28.866 1.00 0.00 TIP3 H +ATOM 76686 OH2 TIP3 17474 -11.281 20.146 -28.415 1.00 0.00 TIP3 O +ATOM 76687 H1 TIP3 17474 -11.548 20.006 -27.490 1.00 0.00 TIP3 H +ATOM 76688 H2 TIP3 17474 -11.556 19.260 -28.741 1.00 0.00 TIP3 H +ATOM 76689 OH2 TIP3 17475 -15.525 23.069 -23.103 1.00 0.00 TIP3 O +ATOM 76690 H1 TIP3 17475 -16.410 22.664 -22.972 1.00 0.00 TIP3 H +ATOM 76691 H2 TIP3 17475 -15.208 22.575 -23.871 1.00 0.00 TIP3 H +ATOM 76692 OH2 TIP3 17476 -9.966 23.485 -24.155 1.00 0.00 TIP3 O +ATOM 76693 H1 TIP3 17476 -10.381 24.266 -24.590 1.00 0.00 TIP3 H +ATOM 76694 H2 TIP3 17476 -9.327 23.241 -24.849 1.00 0.00 TIP3 H +ATOM 76695 OH2 TIP3 17477 -8.855 22.973 -21.314 1.00 0.00 TIP3 O +ATOM 76696 H1 TIP3 17477 -9.323 23.523 -21.963 1.00 0.00 TIP3 H +ATOM 76697 H2 TIP3 17477 -8.870 22.125 -21.782 1.00 0.00 TIP3 H +ATOM 76698 OH2 TIP3 17478 -14.575 20.627 -29.280 1.00 0.00 TIP3 O +ATOM 76699 H1 TIP3 17478 -14.966 20.096 -28.548 1.00 0.00 TIP3 H +ATOM 76700 H2 TIP3 17478 -15.333 20.993 -29.743 1.00 0.00 TIP3 H +ATOM 76701 OH2 TIP3 17479 -21.235 20.161 -22.407 1.00 0.00 TIP3 O +ATOM 76702 H1 TIP3 17479 -20.603 20.320 -21.688 1.00 0.00 TIP3 H +ATOM 76703 H2 TIP3 17479 -20.724 19.710 -23.091 1.00 0.00 TIP3 H +ATOM 76704 OH2 TIP3 17480 -19.830 20.932 -26.628 1.00 0.00 TIP3 O +ATOM 76705 H1 TIP3 17480 -19.468 21.390 -27.409 1.00 0.00 TIP3 H +ATOM 76706 H2 TIP3 17480 -20.627 21.475 -26.528 1.00 0.00 TIP3 H +ATOM 76707 OH2 TIP3 17481 -12.942 20.411 -21.974 1.00 0.00 TIP3 O +ATOM 76708 H1 TIP3 17481 -13.858 20.571 -21.660 1.00 0.00 TIP3 H +ATOM 76709 H2 TIP3 17481 -12.505 20.395 -21.117 1.00 0.00 TIP3 H +ATOM 76710 OH2 TIP3 17482 -18.130 22.127 -23.283 1.00 0.00 TIP3 O +ATOM 76711 H1 TIP3 17482 -19.087 22.198 -23.468 1.00 0.00 TIP3 H +ATOM 76712 H2 TIP3 17482 -17.879 21.203 -23.471 1.00 0.00 TIP3 H +ATOM 76713 OH2 TIP3 17483 -14.548 22.085 -25.564 1.00 0.00 TIP3 O +ATOM 76714 H1 TIP3 17483 -13.610 22.209 -25.318 1.00 0.00 TIP3 H +ATOM 76715 H2 TIP3 17483 -14.773 22.819 -26.159 1.00 0.00 TIP3 H +ATOM 76716 OH2 TIP3 17484 -15.757 23.342 -27.871 1.00 0.00 TIP3 O +ATOM 76717 H1 TIP3 17484 -16.337 22.918 -28.542 1.00 0.00 TIP3 H +ATOM 76718 H2 TIP3 17484 -14.958 23.495 -28.394 1.00 0.00 TIP3 H +ATOM 76719 OH2 TIP3 17485 -16.724 19.406 -23.660 1.00 0.00 TIP3 O +ATOM 76720 H1 TIP3 17485 -17.012 18.489 -23.651 1.00 0.00 TIP3 H +ATOM 76721 H2 TIP3 17485 -15.905 19.370 -24.163 1.00 0.00 TIP3 H +ATOM 76722 OH2 TIP3 17486 -12.462 27.753 -25.920 1.00 0.00 TIP3 O +ATOM 76723 H1 TIP3 17486 -13.269 27.333 -26.300 1.00 0.00 TIP3 H +ATOM 76724 H2 TIP3 17486 -12.726 27.898 -24.988 1.00 0.00 TIP3 H +ATOM 76725 OH2 TIP3 17487 -8.614 20.675 -27.840 1.00 0.00 TIP3 O +ATOM 76726 H1 TIP3 17487 -9.594 20.696 -27.900 1.00 0.00 TIP3 H +ATOM 76727 H2 TIP3 17487 -8.344 21.480 -27.364 1.00 0.00 TIP3 H +ATOM 76728 OH2 TIP3 17488 -7.922 22.605 -26.189 1.00 0.00 TIP3 O +ATOM 76729 H1 TIP3 17488 -7.052 22.419 -25.783 1.00 0.00 TIP3 H +ATOM 76730 H2 TIP3 17488 -7.761 23.427 -26.679 1.00 0.00 TIP3 H +ATOM 76731 OH2 TIP3 17489 -17.277 27.173 -20.076 1.00 0.00 TIP3 O +ATOM 76732 H1 TIP3 17489 -16.725 27.114 -20.878 1.00 0.00 TIP3 H +ATOM 76733 H2 TIP3 17489 -17.307 26.256 -19.769 1.00 0.00 TIP3 H +ATOM 76734 OH2 TIP3 17490 -10.376 29.241 -26.959 1.00 0.00 TIP3 O +ATOM 76735 H1 TIP3 17490 -10.700 30.104 -26.633 1.00 0.00 TIP3 H +ATOM 76736 H2 TIP3 17490 -11.109 28.639 -26.705 1.00 0.00 TIP3 H +ATOM 76737 OH2 TIP3 17491 -3.033 22.696 -26.371 1.00 0.00 TIP3 O +ATOM 76738 H1 TIP3 17491 -3.560 22.404 -27.146 1.00 0.00 TIP3 H +ATOM 76739 H2 TIP3 17491 -2.930 23.639 -26.631 1.00 0.00 TIP3 H +ATOM 76740 OH2 TIP3 17492 -4.717 31.497 -25.996 1.00 0.00 TIP3 O +ATOM 76741 H1 TIP3 17492 -5.122 30.685 -25.671 1.00 0.00 TIP3 H +ATOM 76742 H2 TIP3 17492 -4.444 31.269 -26.901 1.00 0.00 TIP3 H +ATOM 76743 OH2 TIP3 17493 -19.151 25.514 -28.193 1.00 0.00 TIP3 O +ATOM 76744 H1 TIP3 17493 -18.625 26.218 -27.791 1.00 0.00 TIP3 H +ATOM 76745 H2 TIP3 17493 -20.082 25.757 -28.000 1.00 0.00 TIP3 H +ATOM 76746 OH2 TIP3 17494 -13.577 28.317 -23.313 1.00 0.00 TIP3 O +ATOM 76747 H1 TIP3 17494 -13.840 29.230 -23.200 1.00 0.00 TIP3 H +ATOM 76748 H2 TIP3 17494 -14.276 27.818 -22.850 1.00 0.00 TIP3 H +ATOM 76749 OH2 TIP3 17495 -14.849 33.311 -23.614 1.00 0.00 TIP3 O +ATOM 76750 H1 TIP3 17495 -15.824 33.436 -23.668 1.00 0.00 TIP3 H +ATOM 76751 H2 TIP3 17495 -14.538 34.214 -23.451 1.00 0.00 TIP3 H +ATOM 76752 OH2 TIP3 17496 -7.217 29.605 -28.146 1.00 0.00 TIP3 O +ATOM 76753 H1 TIP3 17496 -6.958 29.121 -27.337 1.00 0.00 TIP3 H +ATOM 76754 H2 TIP3 17496 -8.176 29.466 -28.095 1.00 0.00 TIP3 H +ATOM 76755 OH2 TIP3 17497 -2.806 33.892 -27.884 1.00 0.00 TIP3 O +ATOM 76756 H1 TIP3 17497 -2.141 34.562 -28.131 1.00 0.00 TIP3 H +ATOM 76757 H2 TIP3 17497 -3.541 34.486 -27.620 1.00 0.00 TIP3 H +ATOM 76758 OH2 TIP3 17498 -6.484 28.242 -25.858 1.00 0.00 TIP3 O +ATOM 76759 H1 TIP3 17498 -6.725 27.439 -25.356 1.00 0.00 TIP3 H +ATOM 76760 H2 TIP3 17498 -5.519 28.240 -25.752 1.00 0.00 TIP3 H +ATOM 76761 OH2 TIP3 17499 -13.104 30.646 -29.660 1.00 0.00 TIP3 O +ATOM 76762 H1 TIP3 17499 -13.016 29.883 -30.253 1.00 0.00 TIP3 H +ATOM 76763 H2 TIP3 17499 -13.594 30.236 -28.916 1.00 0.00 TIP3 H +ATOM 76764 OH2 TIP3 17500 -14.366 30.187 -27.171 1.00 0.00 TIP3 O +ATOM 76765 H1 TIP3 17500 -14.045 29.669 -26.425 1.00 0.00 TIP3 H +ATOM 76766 H2 TIP3 17500 -14.250 31.114 -26.860 1.00 0.00 TIP3 H +ATOM 76767 OH2 TIP3 17501 -17.775 27.439 -26.683 1.00 0.00 TIP3 O +ATOM 76768 H1 TIP3 17501 -18.535 27.841 -26.213 1.00 0.00 TIP3 H +ATOM 76769 H2 TIP3 17501 -17.306 28.221 -27.022 1.00 0.00 TIP3 H +ATOM 76770 OH2 TIP3 17502 -9.390 20.049 -25.194 1.00 0.00 TIP3 O +ATOM 76771 H1 TIP3 17502 -9.009 20.015 -26.094 1.00 0.00 TIP3 H +ATOM 76772 H2 TIP3 17502 -8.645 20.227 -24.607 1.00 0.00 TIP3 H +ATOM 76773 OH2 TIP3 17503 -11.553 31.856 -26.460 1.00 0.00 TIP3 O +ATOM 76774 H1 TIP3 17503 -12.384 32.376 -26.437 1.00 0.00 TIP3 H +ATOM 76775 H2 TIP3 17503 -11.008 32.392 -27.053 1.00 0.00 TIP3 H +ATOM 76776 OH2 TIP3 17504 -12.034 21.502 -24.482 1.00 0.00 TIP3 O +ATOM 76777 H1 TIP3 17504 -11.204 22.000 -24.366 1.00 0.00 TIP3 H +ATOM 76778 H2 TIP3 17504 -12.266 21.243 -23.570 1.00 0.00 TIP3 H +ATOM 76779 OH2 TIP3 17505 -11.213 18.513 -23.584 1.00 0.00 TIP3 O +ATOM 76780 H1 TIP3 17505 -11.493 19.230 -22.992 1.00 0.00 TIP3 H +ATOM 76781 H2 TIP3 17505 -10.502 18.975 -24.092 1.00 0.00 TIP3 H +ATOM 76782 OH2 TIP3 17506 -14.090 32.848 -26.451 1.00 0.00 TIP3 O +ATOM 76783 H1 TIP3 17506 -14.049 33.643 -27.038 1.00 0.00 TIP3 H +ATOM 76784 H2 TIP3 17506 -14.423 33.247 -25.625 1.00 0.00 TIP3 H +ATOM 76785 OH2 TIP3 17507 -15.507 19.641 -26.925 1.00 0.00 TIP3 O +ATOM 76786 H1 TIP3 17507 -15.536 20.512 -26.471 1.00 0.00 TIP3 H +ATOM 76787 H2 TIP3 17507 -14.607 19.356 -26.646 1.00 0.00 TIP3 H +ATOM 76788 OH2 TIP3 17508 -17.276 30.026 -27.873 1.00 0.00 TIP3 O +ATOM 76789 H1 TIP3 17508 -16.582 30.611 -27.529 1.00 0.00 TIP3 H +ATOM 76790 H2 TIP3 17508 -16.752 29.542 -28.538 1.00 0.00 TIP3 H +ATOM 76791 OH2 TIP3 17509 -18.488 22.821 -28.791 1.00 0.00 TIP3 O +ATOM 76792 H1 TIP3 17509 -18.733 23.698 -28.454 1.00 0.00 TIP3 H +ATOM 76793 H2 TIP3 17509 -19.375 22.487 -29.036 1.00 0.00 TIP3 H +ATOM 76794 OH2 TIP3 17510 -18.120 17.486 -19.932 1.00 0.00 TIP3 O +ATOM 76795 H1 TIP3 17510 -18.338 17.632 -20.874 1.00 0.00 TIP3 H +ATOM 76796 H2 TIP3 17510 -18.581 16.694 -19.699 1.00 0.00 TIP3 H +ATOM 76797 OH2 TIP3 17511 -19.130 31.404 -23.840 1.00 0.00 TIP3 O +ATOM 76798 H1 TIP3 17511 -20.003 31.824 -23.867 1.00 0.00 TIP3 H +ATOM 76799 H2 TIP3 17511 -18.727 31.858 -24.599 1.00 0.00 TIP3 H +ATOM 76800 OH2 TIP3 17512 -11.350 32.618 -29.515 1.00 0.00 TIP3 O +ATOM 76801 H1 TIP3 17512 -11.904 31.831 -29.332 1.00 0.00 TIP3 H +ATOM 76802 H2 TIP3 17512 -10.507 32.115 -29.673 1.00 0.00 TIP3 H +ATOM 76803 OH2 TIP3 17513 -6.376 32.370 -29.142 1.00 0.00 TIP3 O +ATOM 76804 H1 TIP3 17513 -6.303 31.446 -28.848 1.00 0.00 TIP3 H +ATOM 76805 H2 TIP3 17513 -5.867 32.365 -29.964 1.00 0.00 TIP3 H +ATOM 76806 OH2 TIP3 17514 -15.695 28.171 -29.552 1.00 0.00 TIP3 O +ATOM 76807 H1 TIP3 17514 -15.550 27.441 -28.929 1.00 0.00 TIP3 H +ATOM 76808 H2 TIP3 17514 -14.922 28.056 -30.138 1.00 0.00 TIP3 H +ATOM 76809 OH2 TIP3 17515 -10.442 29.238 -29.788 1.00 0.00 TIP3 O +ATOM 76810 H1 TIP3 17515 -10.492 29.340 -28.826 1.00 0.00 TIP3 H +ATOM 76811 H2 TIP3 17515 -10.448 28.268 -29.895 1.00 0.00 TIP3 H +ATOM 76812 OH2 TIP3 17516 -14.462 26.215 -27.046 1.00 0.00 TIP3 O +ATOM 76813 H1 TIP3 17516 -15.023 25.671 -26.472 1.00 0.00 TIP3 H +ATOM 76814 H2 TIP3 17516 -14.156 25.556 -27.710 1.00 0.00 TIP3 H +ATOM 76815 OH2 TIP3 17517 -13.408 24.472 -28.880 1.00 0.00 TIP3 O +ATOM 76816 H1 TIP3 17517 -13.572 24.355 -29.836 1.00 0.00 TIP3 H +ATOM 76817 H2 TIP3 17517 -12.432 24.466 -28.812 1.00 0.00 TIP3 H +ATOM 76818 OH2 TIP3 17518 -4.091 26.741 -29.511 1.00 0.00 TIP3 O +ATOM 76819 H1 TIP3 17518 -4.292 26.413 -30.406 1.00 0.00 TIP3 H +ATOM 76820 H2 TIP3 17518 -4.049 27.723 -29.650 1.00 0.00 TIP3 H +ATOM 76821 OH2 TIP3 17519 -13.599 35.142 -27.769 1.00 0.00 TIP3 O +ATOM 76822 H1 TIP3 17519 -12.624 35.157 -27.749 1.00 0.00 TIP3 H +ATOM 76823 H2 TIP3 17519 -13.717 35.677 -28.565 1.00 0.00 TIP3 H +ATOM 76824 OH2 TIP3 17520 -20.048 29.676 -28.335 1.00 0.00 TIP3 O +ATOM 76825 H1 TIP3 17520 -19.084 29.777 -28.170 1.00 0.00 TIP3 H +ATOM 76826 H2 TIP3 17520 -20.014 29.061 -29.111 1.00 0.00 TIP3 H +ATOM 76827 OH2 TIP3 17521 -21.144 35.027 -23.441 1.00 0.00 TIP3 O +ATOM 76828 H1 TIP3 17521 -21.952 34.647 -23.855 1.00 0.00 TIP3 H +ATOM 76829 H2 TIP3 17521 -21.013 34.459 -22.668 1.00 0.00 TIP3 H +ATOM 76830 OH2 TIP3 17522 -20.405 33.224 -21.490 1.00 0.00 TIP3 O +ATOM 76831 H1 TIP3 17522 -20.841 32.374 -21.353 1.00 0.00 TIP3 H +ATOM 76832 H2 TIP3 17522 -20.291 33.570 -20.599 1.00 0.00 TIP3 H +ATOM 76833 OH2 TIP3 17523 -3.540 27.690 -25.530 1.00 0.00 TIP3 O +ATOM 76834 H1 TIP3 17523 -2.671 28.076 -25.334 1.00 0.00 TIP3 H +ATOM 76835 H2 TIP3 17523 -3.558 26.965 -24.873 1.00 0.00 TIP3 H +ATOM 76836 OH2 TIP3 17524 -3.160 25.725 -23.681 1.00 0.00 TIP3 O +ATOM 76837 H1 TIP3 17524 -3.946 25.228 -23.348 1.00 0.00 TIP3 H +ATOM 76838 H2 TIP3 17524 -2.615 25.872 -22.890 1.00 0.00 TIP3 H +ATOM 76839 OH2 TIP3 17525 -2.885 25.561 -27.222 1.00 0.00 TIP3 O +ATOM 76840 H1 TIP3 17525 -3.461 25.858 -27.961 1.00 0.00 TIP3 H +ATOM 76841 H2 TIP3 17525 -3.018 26.301 -26.602 1.00 0.00 TIP3 H +ATOM 76842 OH2 TIP3 17526 -4.516 22.792 -28.746 1.00 0.00 TIP3 O +ATOM 76843 H1 TIP3 17526 -4.445 23.454 -29.440 1.00 0.00 TIP3 H +ATOM 76844 H2 TIP3 17526 -4.706 21.974 -29.257 1.00 0.00 TIP3 H +ATOM 76845 OH2 TIP3 17527 -5.328 24.210 -22.994 1.00 0.00 TIP3 O +ATOM 76846 H1 TIP3 17527 -5.531 23.274 -23.148 1.00 0.00 TIP3 H +ATOM 76847 H2 TIP3 17527 -5.852 24.424 -22.217 1.00 0.00 TIP3 H +ATOM 76848 OH2 TIP3 17528 -5.279 20.278 -29.587 1.00 0.00 TIP3 O +ATOM 76849 H1 TIP3 17528 -4.692 19.819 -28.958 1.00 0.00 TIP3 H +ATOM 76850 H2 TIP3 17528 -6.140 19.841 -29.459 1.00 0.00 TIP3 H +ATOM 76851 OH2 TIP3 17529 -5.738 21.868 -24.634 1.00 0.00 TIP3 O +ATOM 76852 H1 TIP3 17529 -5.448 20.924 -24.583 1.00 0.00 TIP3 H +ATOM 76853 H2 TIP3 17529 -4.931 22.242 -25.020 1.00 0.00 TIP3 H +ATOM 76854 OH2 TIP3 17530 -5.032 19.212 -24.496 1.00 0.00 TIP3 O +ATOM 76855 H1 TIP3 17530 -4.732 18.616 -23.796 1.00 0.00 TIP3 H +ATOM 76856 H2 TIP3 17530 -5.589 18.556 -24.996 1.00 0.00 TIP3 H +ATOM 76857 OH2 TIP3 17531 -3.217 19.147 -28.015 1.00 0.00 TIP3 O +ATOM 76858 H1 TIP3 17531 -2.819 18.408 -28.534 1.00 0.00 TIP3 H +ATOM 76859 H2 TIP3 17531 -2.453 19.741 -27.895 1.00 0.00 TIP3 H +ATOM 76860 OH2 TIP3 17532 -20.949 19.088 -24.986 1.00 0.00 TIP3 O +ATOM 76861 H1 TIP3 17532 -21.876 19.365 -25.073 1.00 0.00 TIP3 H +ATOM 76862 H2 TIP3 17532 -20.494 19.676 -25.626 1.00 0.00 TIP3 H +ATOM 76863 OH2 TIP3 17533 -6.144 34.150 -22.899 1.00 0.00 TIP3 O +ATOM 76864 H1 TIP3 17533 -5.543 33.770 -23.563 1.00 0.00 TIP3 H +ATOM 76865 H2 TIP3 17533 -5.544 34.585 -22.288 1.00 0.00 TIP3 H +ATOM 76866 OH2 TIP3 17534 -18.475 17.264 -22.656 1.00 0.00 TIP3 O +ATOM 76867 H1 TIP3 17534 -19.226 17.182 -23.274 1.00 0.00 TIP3 H +ATOM 76868 H2 TIP3 17534 -17.955 16.487 -22.848 1.00 0.00 TIP3 H +ATOM 76869 OH2 TIP3 17535 -19.652 17.130 -27.008 1.00 0.00 TIP3 O +ATOM 76870 H1 TIP3 17535 -19.148 17.781 -27.528 1.00 0.00 TIP3 H +ATOM 76871 H2 TIP3 17535 -20.220 17.727 -26.485 1.00 0.00 TIP3 H +ATOM 76872 OH2 TIP3 17536 -13.884 17.302 -22.919 1.00 0.00 TIP3 O +ATOM 76873 H1 TIP3 17536 -12.989 17.685 -22.986 1.00 0.00 TIP3 H +ATOM 76874 H2 TIP3 17536 -13.922 17.162 -21.974 1.00 0.00 TIP3 H +ATOM 76875 OH2 TIP3 17537 -6.705 17.410 -25.377 1.00 0.00 TIP3 O +ATOM 76876 H1 TIP3 17537 -7.475 17.887 -25.768 1.00 0.00 TIP3 H +ATOM 76877 H2 TIP3 17537 -7.178 16.549 -25.317 1.00 0.00 TIP3 H +ATOM 76878 OH2 TIP3 17538 -19.733 33.059 -25.936 1.00 0.00 TIP3 O +ATOM 76879 H1 TIP3 17538 -20.445 33.050 -26.597 1.00 0.00 TIP3 H +ATOM 76880 H2 TIP3 17538 -19.720 34.014 -25.762 1.00 0.00 TIP3 H +ATOM 76881 OH2 TIP3 17539 -17.883 19.042 -28.411 1.00 0.00 TIP3 O +ATOM 76882 H1 TIP3 17539 -17.348 18.486 -28.992 1.00 0.00 TIP3 H +ATOM 76883 H2 TIP3 17539 -17.182 19.416 -27.839 1.00 0.00 TIP3 H +ATOM 76884 OH2 TIP3 17540 -12.954 19.340 -25.970 1.00 0.00 TIP3 O +ATOM 76885 H1 TIP3 17540 -12.470 18.723 -25.397 1.00 0.00 TIP3 H +ATOM 76886 H2 TIP3 17540 -12.677 20.193 -25.579 1.00 0.00 TIP3 H +ATOM 76887 OH2 TIP3 17541 -10.850 34.395 -27.635 1.00 0.00 TIP3 O +ATOM 76888 H1 TIP3 17541 -9.911 34.549 -27.835 1.00 0.00 TIP3 H +ATOM 76889 H2 TIP3 17541 -11.068 33.829 -28.410 1.00 0.00 TIP3 H +ATOM 76890 OH2 TIP3 17542 -4.141 33.885 -24.836 1.00 0.00 TIP3 O +ATOM 76891 H1 TIP3 17542 -4.332 33.081 -25.379 1.00 0.00 TIP3 H +ATOM 76892 H2 TIP3 17542 -4.262 34.593 -25.503 1.00 0.00 TIP3 H +ATOM 76893 OH2 TIP3 17543 -17.950 34.060 -29.017 1.00 0.00 TIP3 O +ATOM 76894 H1 TIP3 17543 -18.228 34.298 -28.119 1.00 0.00 TIP3 H +ATOM 76895 H2 TIP3 17543 -17.167 33.494 -28.861 1.00 0.00 TIP3 H +ATOM 76896 OH2 TIP3 17544 9.568 26.520 -22.889 1.00 0.00 TIP3 O +ATOM 76897 H1 TIP3 17544 9.423 27.487 -22.784 1.00 0.00 TIP3 H +ATOM 76898 H2 TIP3 17544 8.781 26.283 -23.412 1.00 0.00 TIP3 H +ATOM 76899 OH2 TIP3 17545 -1.866 23.397 -23.639 1.00 0.00 TIP3 O +ATOM 76900 H1 TIP3 17545 -2.095 24.284 -23.973 1.00 0.00 TIP3 H +ATOM 76901 H2 TIP3 17545 -2.170 22.877 -24.396 1.00 0.00 TIP3 H +ATOM 76902 OH2 TIP3 17546 9.296 29.142 -23.777 1.00 0.00 TIP3 O +ATOM 76903 H1 TIP3 17546 8.996 28.837 -24.643 1.00 0.00 TIP3 H +ATOM 76904 H2 TIP3 17546 8.912 30.042 -23.708 1.00 0.00 TIP3 H +ATOM 76905 OH2 TIP3 17547 12.569 20.067 -20.966 1.00 0.00 TIP3 O +ATOM 76906 H1 TIP3 17547 12.321 19.362 -20.361 1.00 0.00 TIP3 H +ATOM 76907 H2 TIP3 17547 13.255 20.549 -20.484 1.00 0.00 TIP3 H +ATOM 76908 OH2 TIP3 17548 -1.004 28.883 -25.439 1.00 0.00 TIP3 O +ATOM 76909 H1 TIP3 17548 -1.222 29.247 -26.319 1.00 0.00 TIP3 H +ATOM 76910 H2 TIP3 17548 -0.905 29.699 -24.922 1.00 0.00 TIP3 H +ATOM 76911 OH2 TIP3 17549 12.258 30.113 -23.661 1.00 0.00 TIP3 O +ATOM 76912 H1 TIP3 17549 11.590 29.588 -24.134 1.00 0.00 TIP3 H +ATOM 76913 H2 TIP3 17549 12.077 29.917 -22.730 1.00 0.00 TIP3 H +ATOM 76914 OH2 TIP3 17550 8.208 25.734 -25.316 1.00 0.00 TIP3 O +ATOM 76915 H1 TIP3 17550 7.523 26.331 -25.674 1.00 0.00 TIP3 H +ATOM 76916 H2 TIP3 17550 8.922 25.841 -25.974 1.00 0.00 TIP3 H +ATOM 76917 OH2 TIP3 17551 8.286 24.349 -28.332 1.00 0.00 TIP3 O +ATOM 76918 H1 TIP3 17551 8.989 24.342 -27.661 1.00 0.00 TIP3 H +ATOM 76919 H2 TIP3 17551 8.532 23.574 -28.846 1.00 0.00 TIP3 H +ATOM 76920 OH2 TIP3 17552 11.713 25.977 -24.379 1.00 0.00 TIP3 O +ATOM 76921 H1 TIP3 17552 10.896 26.191 -23.845 1.00 0.00 TIP3 H +ATOM 76922 H2 TIP3 17552 12.056 25.203 -23.936 1.00 0.00 TIP3 H +ATOM 76923 OH2 TIP3 17553 10.504 25.194 -26.752 1.00 0.00 TIP3 O +ATOM 76924 H1 TIP3 17553 11.061 25.367 -25.970 1.00 0.00 TIP3 H +ATOM 76925 H2 TIP3 17553 10.985 25.642 -27.487 1.00 0.00 TIP3 H +ATOM 76926 OH2 TIP3 17554 8.351 31.990 -23.342 1.00 0.00 TIP3 O +ATOM 76927 H1 TIP3 17554 8.576 32.160 -22.426 1.00 0.00 TIP3 H +ATOM 76928 H2 TIP3 17554 7.648 32.636 -23.516 1.00 0.00 TIP3 H +ATOM 76929 OH2 TIP3 17555 14.226 16.788 -26.635 1.00 0.00 TIP3 O +ATOM 76930 H1 TIP3 17555 13.268 16.823 -26.439 1.00 0.00 TIP3 H +ATOM 76931 H2 TIP3 17555 14.556 17.704 -26.678 1.00 0.00 TIP3 H +ATOM 76932 OH2 TIP3 17556 2.222 25.630 -24.966 1.00 0.00 TIP3 O +ATOM 76933 H1 TIP3 17556 1.854 26.416 -25.404 1.00 0.00 TIP3 H +ATOM 76934 H2 TIP3 17556 1.573 24.941 -25.109 1.00 0.00 TIP3 H +ATOM 76935 OH2 TIP3 17557 15.407 31.382 -28.642 1.00 0.00 TIP3 O +ATOM 76936 H1 TIP3 17557 15.544 32.341 -28.511 1.00 0.00 TIP3 H +ATOM 76937 H2 TIP3 17557 16.343 31.111 -28.679 1.00 0.00 TIP3 H +ATOM 76938 OH2 TIP3 17558 7.653 34.811 -24.841 1.00 0.00 TIP3 O +ATOM 76939 H1 TIP3 17558 7.567 34.692 -25.804 1.00 0.00 TIP3 H +ATOM 76940 H2 TIP3 17558 7.678 35.766 -24.745 1.00 0.00 TIP3 H +ATOM 76941 OH2 TIP3 17559 1.342 33.668 -23.022 1.00 0.00 TIP3 O +ATOM 76942 H1 TIP3 17559 1.455 33.199 -22.177 1.00 0.00 TIP3 H +ATOM 76943 H2 TIP3 17559 0.518 33.220 -23.312 1.00 0.00 TIP3 H +ATOM 76944 OH2 TIP3 17560 10.728 34.004 -27.922 1.00 0.00 TIP3 O +ATOM 76945 H1 TIP3 17560 11.231 33.240 -28.286 1.00 0.00 TIP3 H +ATOM 76946 H2 TIP3 17560 10.787 33.806 -26.961 1.00 0.00 TIP3 H +ATOM 76947 OH2 TIP3 17561 10.474 33.915 -25.149 1.00 0.00 TIP3 O +ATOM 76948 H1 TIP3 17561 9.522 34.027 -24.955 1.00 0.00 TIP3 H +ATOM 76949 H2 TIP3 17561 10.714 33.231 -24.502 1.00 0.00 TIP3 H +ATOM 76950 OH2 TIP3 17562 11.958 26.245 -28.863 1.00 0.00 TIP3 O +ATOM 76951 H1 TIP3 17562 11.837 26.047 -29.822 1.00 0.00 TIP3 H +ATOM 76952 H2 TIP3 17562 12.847 26.620 -28.902 1.00 0.00 TIP3 H +ATOM 76953 OH2 TIP3 17563 7.681 20.140 -28.331 1.00 0.00 TIP3 O +ATOM 76954 H1 TIP3 17563 7.170 20.043 -27.513 1.00 0.00 TIP3 H +ATOM 76955 H2 TIP3 17563 7.306 19.351 -28.786 1.00 0.00 TIP3 H +ATOM 76956 OH2 TIP3 17564 8.873 23.461 -24.171 1.00 0.00 TIP3 O +ATOM 76957 H1 TIP3 17564 8.477 24.278 -24.556 1.00 0.00 TIP3 H +ATOM 76958 H2 TIP3 17564 9.553 23.269 -24.837 1.00 0.00 TIP3 H +ATOM 76959 OH2 TIP3 17565 4.352 20.589 -29.204 1.00 0.00 TIP3 O +ATOM 76960 H1 TIP3 17565 3.889 20.022 -28.552 1.00 0.00 TIP3 H +ATOM 76961 H2 TIP3 17565 3.639 20.831 -29.806 1.00 0.00 TIP3 H +ATOM 76962 OH2 TIP3 17566 -1.164 20.895 -26.912 1.00 0.00 TIP3 O +ATOM 76963 H1 TIP3 17566 -0.551 21.494 -27.384 1.00 0.00 TIP3 H +ATOM 76964 H2 TIP3 17566 -1.778 21.552 -26.529 1.00 0.00 TIP3 H +ATOM 76965 OH2 TIP3 17567 4.383 22.018 -25.580 1.00 0.00 TIP3 O +ATOM 76966 H1 TIP3 17567 5.283 22.243 -25.306 1.00 0.00 TIP3 H +ATOM 76967 H2 TIP3 17567 4.063 22.790 -26.080 1.00 0.00 TIP3 H +ATOM 76968 OH2 TIP3 17568 3.047 23.300 -27.893 1.00 0.00 TIP3 O +ATOM 76969 H1 TIP3 17568 2.516 22.913 -28.606 1.00 0.00 TIP3 H +ATOM 76970 H2 TIP3 17568 3.872 23.493 -28.362 1.00 0.00 TIP3 H +ATOM 76971 OH2 TIP3 17569 2.291 19.327 -23.525 1.00 0.00 TIP3 O +ATOM 76972 H1 TIP3 17569 1.792 18.507 -23.643 1.00 0.00 TIP3 H +ATOM 76973 H2 TIP3 17569 2.880 19.382 -24.281 1.00 0.00 TIP3 H +ATOM 76974 OH2 TIP3 17570 6.401 27.761 -25.952 1.00 0.00 TIP3 O +ATOM 76975 H1 TIP3 17570 5.588 27.349 -26.329 1.00 0.00 TIP3 H +ATOM 76976 H2 TIP3 17570 6.158 27.886 -25.024 1.00 0.00 TIP3 H +ATOM 76977 OH2 TIP3 17571 10.231 20.627 -27.801 1.00 0.00 TIP3 O +ATOM 76978 H1 TIP3 17571 9.258 20.719 -27.922 1.00 0.00 TIP3 H +ATOM 76979 H2 TIP3 17571 10.482 21.478 -27.386 1.00 0.00 TIP3 H +ATOM 76980 OH2 TIP3 17572 10.882 22.572 -26.158 1.00 0.00 TIP3 O +ATOM 76981 H1 TIP3 17572 11.752 22.404 -25.735 1.00 0.00 TIP3 H +ATOM 76982 H2 TIP3 17572 11.054 23.381 -26.671 1.00 0.00 TIP3 H +ATOM 76983 OH2 TIP3 17573 8.469 29.254 -26.934 1.00 0.00 TIP3 O +ATOM 76984 H1 TIP3 17573 8.160 30.111 -26.577 1.00 0.00 TIP3 H +ATOM 76985 H2 TIP3 17573 7.742 28.645 -26.675 1.00 0.00 TIP3 H +ATOM 76986 OH2 TIP3 17574 15.869 22.672 -26.352 1.00 0.00 TIP3 O +ATOM 76987 H1 TIP3 17574 15.296 22.393 -27.093 1.00 0.00 TIP3 H +ATOM 76988 H2 TIP3 17574 15.947 23.611 -26.613 1.00 0.00 TIP3 H +ATOM 76989 OH2 TIP3 17575 13.874 31.737 -25.869 1.00 0.00 TIP3 O +ATOM 76990 H1 TIP3 17575 13.532 30.915 -25.480 1.00 0.00 TIP3 H +ATOM 76991 H2 TIP3 17575 14.098 31.652 -26.792 1.00 0.00 TIP3 H +ATOM 76992 OH2 TIP3 17576 -0.355 25.551 -28.291 1.00 0.00 TIP3 O +ATOM 76993 H1 TIP3 17576 0.216 26.121 -27.740 1.00 0.00 TIP3 H +ATOM 76994 H2 TIP3 17576 -1.250 25.780 -27.963 1.00 0.00 TIP3 H +ATOM 76995 OH2 TIP3 17577 3.934 33.389 -23.830 1.00 0.00 TIP3 O +ATOM 76996 H1 TIP3 17577 2.992 33.436 -23.583 1.00 0.00 TIP3 H +ATOM 76997 H2 TIP3 17577 4.347 34.075 -23.296 1.00 0.00 TIP3 H +ATOM 76998 OH2 TIP3 17578 11.644 29.619 -28.127 1.00 0.00 TIP3 O +ATOM 76999 H1 TIP3 17578 11.869 29.105 -27.327 1.00 0.00 TIP3 H +ATOM 77000 H2 TIP3 17578 10.689 29.430 -28.100 1.00 0.00 TIP3 H +ATOM 77001 OH2 TIP3 17579 16.053 33.919 -27.861 1.00 0.00 TIP3 O +ATOM 77002 H1 TIP3 17579 16.724 34.567 -28.151 1.00 0.00 TIP3 H +ATOM 77003 H2 TIP3 17579 15.335 34.550 -27.619 1.00 0.00 TIP3 H +ATOM 77004 OH2 TIP3 17580 12.379 28.221 -25.881 1.00 0.00 TIP3 O +ATOM 77005 H1 TIP3 17580 12.051 27.446 -25.369 1.00 0.00 TIP3 H +ATOM 77006 H2 TIP3 17580 13.307 28.196 -25.643 1.00 0.00 TIP3 H +ATOM 77007 OH2 TIP3 17581 5.811 30.671 -29.658 1.00 0.00 TIP3 O +ATOM 77008 H1 TIP3 17581 5.821 29.891 -30.234 1.00 0.00 TIP3 H +ATOM 77009 H2 TIP3 17581 5.281 30.281 -28.929 1.00 0.00 TIP3 H +ATOM 77010 OH2 TIP3 17582 4.467 30.198 -27.161 1.00 0.00 TIP3 O +ATOM 77011 H1 TIP3 17582 4.812 29.695 -26.411 1.00 0.00 TIP3 H +ATOM 77012 H2 TIP3 17582 4.594 31.127 -26.851 1.00 0.00 TIP3 H +ATOM 77013 OH2 TIP3 17583 1.051 27.422 -26.677 1.00 0.00 TIP3 O +ATOM 77014 H1 TIP3 17583 0.322 27.841 -26.178 1.00 0.00 TIP3 H +ATOM 77015 H2 TIP3 17583 1.541 28.198 -27.005 1.00 0.00 TIP3 H +ATOM 77016 OH2 TIP3 17584 9.667 19.719 -25.235 1.00 0.00 TIP3 O +ATOM 77017 H1 TIP3 17584 9.815 20.064 -26.138 1.00 0.00 TIP3 H +ATOM 77018 H2 TIP3 17584 10.161 20.345 -24.705 1.00 0.00 TIP3 H +ATOM 77019 OH2 TIP3 17585 7.280 31.801 -26.496 1.00 0.00 TIP3 O +ATOM 77020 H1 TIP3 17585 6.462 32.339 -26.433 1.00 0.00 TIP3 H +ATOM 77021 H2 TIP3 17585 7.845 32.391 -27.018 1.00 0.00 TIP3 H +ATOM 77022 OH2 TIP3 17586 6.886 21.415 -24.435 1.00 0.00 TIP3 O +ATOM 77023 H1 TIP3 17586 7.635 22.047 -24.445 1.00 0.00 TIP3 H +ATOM 77024 H2 TIP3 17586 6.569 21.429 -23.532 1.00 0.00 TIP3 H +ATOM 77025 OH2 TIP3 17587 7.723 18.517 -23.513 1.00 0.00 TIP3 O +ATOM 77026 H1 TIP3 17587 7.440 19.270 -22.999 1.00 0.00 TIP3 H +ATOM 77027 H2 TIP3 17587 8.368 18.954 -24.118 1.00 0.00 TIP3 H +ATOM 77028 OH2 TIP3 17588 4.727 32.835 -26.462 1.00 0.00 TIP3 O +ATOM 77029 H1 TIP3 17588 4.789 33.631 -27.043 1.00 0.00 TIP3 H +ATOM 77030 H2 TIP3 17588 4.440 33.224 -25.605 1.00 0.00 TIP3 H +ATOM 77031 OH2 TIP3 17589 3.283 19.618 -26.804 1.00 0.00 TIP3 O +ATOM 77032 H1 TIP3 17589 3.332 20.517 -26.435 1.00 0.00 TIP3 H +ATOM 77033 H2 TIP3 17589 4.210 19.321 -26.670 1.00 0.00 TIP3 H +ATOM 77034 OH2 TIP3 17590 1.563 30.035 -27.874 1.00 0.00 TIP3 O +ATOM 77035 H1 TIP3 17590 2.253 30.622 -27.522 1.00 0.00 TIP3 H +ATOM 77036 H2 TIP3 17590 2.103 29.540 -28.518 1.00 0.00 TIP3 H +ATOM 77037 OH2 TIP3 17591 -0.076 22.725 -28.701 1.00 0.00 TIP3 O +ATOM 77038 H1 TIP3 17591 -0.037 23.672 -28.458 1.00 0.00 TIP3 H +ATOM 77039 H2 TIP3 17591 -0.976 22.583 -29.005 1.00 0.00 TIP3 H +ATOM 77040 OH2 TIP3 17592 -0.300 31.568 -23.780 1.00 0.00 TIP3 O +ATOM 77041 H1 TIP3 17592 -1.210 31.839 -23.942 1.00 0.00 TIP3 H +ATOM 77042 H2 TIP3 17592 0.126 31.826 -24.609 1.00 0.00 TIP3 H +ATOM 77043 OH2 TIP3 17593 7.768 32.525 -29.567 1.00 0.00 TIP3 O +ATOM 77044 H1 TIP3 17593 7.044 31.898 -29.319 1.00 0.00 TIP3 H +ATOM 77045 H2 TIP3 17593 8.472 31.872 -29.671 1.00 0.00 TIP3 H +ATOM 77046 OH2 TIP3 17594 12.282 32.220 -29.276 1.00 0.00 TIP3 O +ATOM 77047 H1 TIP3 17594 12.591 31.421 -28.832 1.00 0.00 TIP3 H +ATOM 77048 H2 TIP3 17594 13.003 32.459 -29.892 1.00 0.00 TIP3 H +ATOM 77049 OH2 TIP3 17595 3.161 28.179 -29.541 1.00 0.00 TIP3 O +ATOM 77050 H1 TIP3 17595 3.301 27.454 -28.914 1.00 0.00 TIP3 H +ATOM 77051 H2 TIP3 17595 3.940 28.052 -30.113 1.00 0.00 TIP3 H +ATOM 77052 OH2 TIP3 17596 8.636 29.350 -29.752 1.00 0.00 TIP3 O +ATOM 77053 H1 TIP3 17596 8.354 29.365 -28.816 1.00 0.00 TIP3 H +ATOM 77054 H2 TIP3 17596 8.453 28.391 -29.917 1.00 0.00 TIP3 H +ATOM 77055 OH2 TIP3 17597 4.398 26.219 -27.037 1.00 0.00 TIP3 O +ATOM 77056 H1 TIP3 17597 3.817 25.668 -26.485 1.00 0.00 TIP3 H +ATOM 77057 H2 TIP3 17597 4.694 25.568 -27.716 1.00 0.00 TIP3 H +ATOM 77058 OH2 TIP3 17598 5.438 24.485 -28.908 1.00 0.00 TIP3 O +ATOM 77059 H1 TIP3 17598 5.289 24.334 -29.859 1.00 0.00 TIP3 H +ATOM 77060 H2 TIP3 17598 6.413 24.449 -28.811 1.00 0.00 TIP3 H +ATOM 77061 OH2 TIP3 17599 14.782 26.769 -29.440 1.00 0.00 TIP3 O +ATOM 77062 H1 TIP3 17599 14.613 26.383 -30.317 1.00 0.00 TIP3 H +ATOM 77063 H2 TIP3 17599 14.850 27.723 -29.670 1.00 0.00 TIP3 H +ATOM 77064 OH2 TIP3 17600 5.240 35.139 -27.783 1.00 0.00 TIP3 O +ATOM 77065 H1 TIP3 17600 6.210 35.197 -27.714 1.00 0.00 TIP3 H +ATOM 77066 H2 TIP3 17600 5.151 35.645 -28.605 1.00 0.00 TIP3 H +ATOM 77067 OH2 TIP3 17601 -1.177 29.667 -28.300 1.00 0.00 TIP3 O +ATOM 77068 H1 TIP3 17601 -0.209 29.774 -28.167 1.00 0.00 TIP3 H +ATOM 77069 H2 TIP3 17601 -1.167 29.063 -29.082 1.00 0.00 TIP3 H +ATOM 77070 OH2 TIP3 17602 -2.159 34.950 -23.454 1.00 0.00 TIP3 O +ATOM 77071 H1 TIP3 17602 -3.030 34.664 -23.823 1.00 0.00 TIP3 H +ATOM 77072 H2 TIP3 17602 -2.239 34.507 -22.583 1.00 0.00 TIP3 H +ATOM 77073 OH2 TIP3 17603 15.339 27.647 -25.430 1.00 0.00 TIP3 O +ATOM 77074 H1 TIP3 17603 16.246 27.986 -25.237 1.00 0.00 TIP3 H +ATOM 77075 H2 TIP3 17603 15.246 26.926 -24.804 1.00 0.00 TIP3 H +ATOM 77076 OH2 TIP3 17604 15.974 25.561 -27.241 1.00 0.00 TIP3 O +ATOM 77077 H1 TIP3 17604 15.407 25.846 -27.988 1.00 0.00 TIP3 H +ATOM 77078 H2 TIP3 17604 15.861 26.288 -26.617 1.00 0.00 TIP3 H +ATOM 77079 OH2 TIP3 17605 14.366 22.765 -28.697 1.00 0.00 TIP3 O +ATOM 77080 H1 TIP3 17605 14.388 23.505 -29.312 1.00 0.00 TIP3 H +ATOM 77081 H2 TIP3 17605 14.144 22.011 -29.267 1.00 0.00 TIP3 H +ATOM 77082 OH2 TIP3 17606 13.612 20.251 -29.723 1.00 0.00 TIP3 O +ATOM 77083 H1 TIP3 17606 14.166 20.060 -28.940 1.00 0.00 TIP3 H +ATOM 77084 H2 TIP3 17606 12.697 20.025 -29.463 1.00 0.00 TIP3 H +ATOM 77085 OH2 TIP3 17607 13.125 21.870 -24.774 1.00 0.00 TIP3 O +ATOM 77086 H1 TIP3 17607 13.406 20.984 -24.484 1.00 0.00 TIP3 H +ATOM 77087 H2 TIP3 17607 13.988 22.251 -24.955 1.00 0.00 TIP3 H +ATOM 77088 OH2 TIP3 17608 13.874 19.038 -24.617 1.00 0.00 TIP3 O +ATOM 77089 H1 TIP3 17608 14.071 18.670 -23.744 1.00 0.00 TIP3 H +ATOM 77090 H2 TIP3 17608 13.197 18.453 -24.964 1.00 0.00 TIP3 H +ATOM 77091 OH2 TIP3 17609 15.736 19.172 -28.013 1.00 0.00 TIP3 O +ATOM 77092 H1 TIP3 17609 16.259 18.509 -28.506 1.00 0.00 TIP3 H +ATOM 77093 H2 TIP3 17609 16.419 19.875 -27.920 1.00 0.00 TIP3 H +ATOM 77094 OH2 TIP3 17610 -2.067 19.166 -24.933 1.00 0.00 TIP3 O +ATOM 77095 H1 TIP3 17610 -2.996 19.345 -25.109 1.00 0.00 TIP3 H +ATOM 77096 H2 TIP3 17610 -1.605 19.661 -25.627 1.00 0.00 TIP3 H +ATOM 77097 OH2 TIP3 17611 12.724 34.094 -22.951 1.00 0.00 TIP3 O +ATOM 77098 H1 TIP3 17611 13.371 33.789 -23.603 1.00 0.00 TIP3 H +ATOM 77099 H2 TIP3 17611 13.296 34.605 -22.374 1.00 0.00 TIP3 H +ATOM 77100 OH2 TIP3 17612 8.094 18.729 -20.570 1.00 0.00 TIP3 O +ATOM 77101 H1 TIP3 17612 7.485 18.050 -20.296 1.00 0.00 TIP3 H +ATOM 77102 H2 TIP3 17612 8.611 18.327 -21.283 1.00 0.00 TIP3 H +ATOM 77103 OH2 TIP3 17613 0.403 17.325 -22.769 1.00 0.00 TIP3 O +ATOM 77104 H1 TIP3 17613 -0.461 17.201 -23.215 1.00 0.00 TIP3 H +ATOM 77105 H2 TIP3 17613 0.792 16.458 -22.783 1.00 0.00 TIP3 H +ATOM 77106 OH2 TIP3 17614 -0.866 17.137 -27.014 1.00 0.00 TIP3 O +ATOM 77107 H1 TIP3 17614 -0.317 17.795 -27.472 1.00 0.00 TIP3 H +ATOM 77108 H2 TIP3 17614 -1.384 17.669 -26.399 1.00 0.00 TIP3 H +ATOM 77109 OH2 TIP3 17615 -0.851 33.076 -26.036 1.00 0.00 TIP3 O +ATOM 77110 H1 TIP3 17615 -1.573 33.009 -26.695 1.00 0.00 TIP3 H +ATOM 77111 H2 TIP3 17615 -0.987 33.981 -25.737 1.00 0.00 TIP3 H +ATOM 77112 OH2 TIP3 17616 0.992 19.085 -28.475 1.00 0.00 TIP3 O +ATOM 77113 H1 TIP3 17616 1.547 18.445 -28.953 1.00 0.00 TIP3 H +ATOM 77114 H2 TIP3 17616 1.639 19.389 -27.802 1.00 0.00 TIP3 H +ATOM 77115 OH2 TIP3 17617 6.049 19.288 -26.005 1.00 0.00 TIP3 O +ATOM 77116 H1 TIP3 17617 6.365 18.676 -25.327 1.00 0.00 TIP3 H +ATOM 77117 H2 TIP3 17617 6.154 20.157 -25.567 1.00 0.00 TIP3 H +ATOM 77118 OH2 TIP3 17618 7.982 34.378 -27.607 1.00 0.00 TIP3 O +ATOM 77119 H1 TIP3 17618 8.917 34.556 -27.815 1.00 0.00 TIP3 H +ATOM 77120 H2 TIP3 17618 7.764 33.839 -28.393 1.00 0.00 TIP3 H +ATOM 77121 OH2 TIP3 17619 14.749 33.942 -24.861 1.00 0.00 TIP3 O +ATOM 77122 H1 TIP3 17619 14.440 33.147 -25.352 1.00 0.00 TIP3 H +ATOM 77123 H2 TIP3 17619 14.618 34.645 -25.530 1.00 0.00 TIP3 H +ATOM 77124 OH2 TIP3 17620 0.940 34.109 -28.995 1.00 0.00 TIP3 O +ATOM 77125 H1 TIP3 17620 0.611 34.236 -28.101 1.00 0.00 TIP3 H +ATOM 77126 H2 TIP3 17620 1.674 33.474 -28.879 1.00 0.00 TIP3 H +ATOM 77127 OH2 TIP3 17621 28.391 26.510 -22.835 1.00 0.00 TIP3 O +ATOM 77128 H1 TIP3 17621 28.301 27.483 -22.739 1.00 0.00 TIP3 H +ATOM 77129 H2 TIP3 17621 27.615 26.305 -23.376 1.00 0.00 TIP3 H +ATOM 77130 OH2 TIP3 17622 17.114 23.406 -23.773 1.00 0.00 TIP3 O +ATOM 77131 H1 TIP3 17622 16.793 24.306 -23.855 1.00 0.00 TIP3 H +ATOM 77132 H2 TIP3 17622 16.548 22.894 -24.365 1.00 0.00 TIP3 H +ATOM 77133 OH2 TIP3 17623 17.817 25.676 -21.660 1.00 0.00 TIP3 O +ATOM 77134 H1 TIP3 17623 18.107 24.894 -21.151 1.00 0.00 TIP3 H +ATOM 77135 H2 TIP3 17623 18.567 25.806 -22.253 1.00 0.00 TIP3 H +ATOM 77136 OH2 TIP3 17624 29.629 20.797 -22.954 1.00 0.00 TIP3 O +ATOM 77137 H1 TIP3 17624 30.222 20.385 -22.315 1.00 0.00 TIP3 H +ATOM 77138 H2 TIP3 17624 30.229 21.359 -23.460 1.00 0.00 TIP3 H +ATOM 77139 OH2 TIP3 17625 18.695 23.194 -20.646 1.00 0.00 TIP3 O +ATOM 77140 H1 TIP3 17625 18.985 22.446 -20.116 1.00 0.00 TIP3 H +ATOM 77141 H2 TIP3 17625 18.602 22.808 -21.532 1.00 0.00 TIP3 H +ATOM 77142 OH2 TIP3 17626 23.640 24.578 -21.265 1.00 0.00 TIP3 O +ATOM 77143 H1 TIP3 17626 24.397 24.066 -20.918 1.00 0.00 TIP3 H +ATOM 77144 H2 TIP3 17626 23.187 23.964 -21.869 1.00 0.00 TIP3 H +ATOM 77145 OH2 TIP3 17627 28.076 29.042 -23.767 1.00 0.00 TIP3 O +ATOM 77146 H1 TIP3 17627 27.848 28.828 -24.670 1.00 0.00 TIP3 H +ATOM 77147 H2 TIP3 17627 27.837 29.990 -23.692 1.00 0.00 TIP3 H +ATOM 77148 OH2 TIP3 17628 17.723 28.902 -25.494 1.00 0.00 TIP3 O +ATOM 77149 H1 TIP3 17628 17.780 29.298 -26.378 1.00 0.00 TIP3 H +ATOM 77150 H2 TIP3 17628 17.991 29.645 -24.899 1.00 0.00 TIP3 H +ATOM 77151 OH2 TIP3 17629 30.854 30.257 -23.577 1.00 0.00 TIP3 O +ATOM 77152 H1 TIP3 17629 30.636 29.578 -24.229 1.00 0.00 TIP3 H +ATOM 77153 H2 TIP3 17629 31.032 29.730 -22.791 1.00 0.00 TIP3 H +ATOM 77154 OH2 TIP3 17630 27.119 25.840 -25.322 1.00 0.00 TIP3 O +ATOM 77155 H1 TIP3 17630 26.591 26.612 -25.628 1.00 0.00 TIP3 H +ATOM 77156 H2 TIP3 17630 27.909 25.887 -25.915 1.00 0.00 TIP3 H +ATOM 77157 OH2 TIP3 17631 27.084 24.306 -28.230 1.00 0.00 TIP3 O +ATOM 77158 H1 TIP3 17631 27.913 24.365 -27.711 1.00 0.00 TIP3 H +ATOM 77159 H2 TIP3 17631 27.394 23.651 -28.876 1.00 0.00 TIP3 H +ATOM 77160 OH2 TIP3 17632 30.459 25.861 -24.423 1.00 0.00 TIP3 O +ATOM 77161 H1 TIP3 17632 29.770 26.173 -23.784 1.00 0.00 TIP3 H +ATOM 77162 H2 TIP3 17632 31.016 25.284 -23.876 1.00 0.00 TIP3 H +ATOM 77163 OH2 TIP3 17633 22.055 26.580 -22.557 1.00 0.00 TIP3 O +ATOM 77164 H1 TIP3 17633 21.749 26.146 -23.358 1.00 0.00 TIP3 H +ATOM 77165 H2 TIP3 17633 22.683 25.978 -22.119 1.00 0.00 TIP3 H +ATOM 77166 OH2 TIP3 17634 29.345 25.228 -26.781 1.00 0.00 TIP3 O +ATOM 77167 H1 TIP3 17634 29.924 25.337 -25.983 1.00 0.00 TIP3 H +ATOM 77168 H2 TIP3 17634 29.880 25.649 -27.499 1.00 0.00 TIP3 H +ATOM 77169 OH2 TIP3 17635 27.071 31.802 -23.250 1.00 0.00 TIP3 O +ATOM 77170 H1 TIP3 17635 27.409 32.147 -22.425 1.00 0.00 TIP3 H +ATOM 77171 H2 TIP3 17635 26.563 32.554 -23.595 1.00 0.00 TIP3 H +ATOM 77172 OH2 TIP3 17636 33.088 16.897 -26.827 1.00 0.00 TIP3 O +ATOM 77173 H1 TIP3 17636 32.141 16.983 -26.596 1.00 0.00 TIP3 H +ATOM 77174 H2 TIP3 17636 33.265 17.746 -27.262 1.00 0.00 TIP3 H +ATOM 77175 OH2 TIP3 17637 21.152 25.532 -25.139 1.00 0.00 TIP3 O +ATOM 77176 H1 TIP3 17637 20.764 26.410 -25.335 1.00 0.00 TIP3 H +ATOM 77177 H2 TIP3 17637 20.383 24.954 -25.113 1.00 0.00 TIP3 H +ATOM 77178 OH2 TIP3 17638 34.179 31.293 -28.465 1.00 0.00 TIP3 O +ATOM 77179 H1 TIP3 17638 34.399 32.221 -28.275 1.00 0.00 TIP3 H +ATOM 77180 H2 TIP3 17638 35.094 30.946 -28.464 1.00 0.00 TIP3 H +ATOM 77181 OH2 TIP3 17639 26.441 34.749 -24.790 1.00 0.00 TIP3 O +ATOM 77182 H1 TIP3 17639 26.494 34.684 -25.765 1.00 0.00 TIP3 H +ATOM 77183 H2 TIP3 17639 26.597 35.714 -24.716 1.00 0.00 TIP3 H +ATOM 77184 OH2 TIP3 17640 20.200 33.687 -23.004 1.00 0.00 TIP3 O +ATOM 77185 H1 TIP3 17640 20.322 33.169 -22.196 1.00 0.00 TIP3 H +ATOM 77186 H2 TIP3 17640 19.366 33.293 -23.323 1.00 0.00 TIP3 H +ATOM 77187 OH2 TIP3 17641 30.163 33.760 -27.976 1.00 0.00 TIP3 O +ATOM 77188 H1 TIP3 17641 30.022 32.896 -28.385 1.00 0.00 TIP3 H +ATOM 77189 H2 TIP3 17641 29.705 33.773 -27.117 1.00 0.00 TIP3 H +ATOM 77190 OH2 TIP3 17642 29.346 33.838 -25.012 1.00 0.00 TIP3 O +ATOM 77191 H1 TIP3 17642 28.396 34.012 -24.931 1.00 0.00 TIP3 H +ATOM 77192 H2 TIP3 17642 29.527 33.138 -24.372 1.00 0.00 TIP3 H +ATOM 77193 OH2 TIP3 17643 30.815 26.134 -28.840 1.00 0.00 TIP3 O +ATOM 77194 H1 TIP3 17643 30.709 25.979 -29.803 1.00 0.00 TIP3 H +ATOM 77195 H2 TIP3 17643 31.619 26.682 -28.876 1.00 0.00 TIP3 H +ATOM 77196 OH2 TIP3 17644 26.393 20.150 -28.414 1.00 0.00 TIP3 O +ATOM 77197 H1 TIP3 17644 26.150 19.975 -27.494 1.00 0.00 TIP3 H +ATOM 77198 H2 TIP3 17644 26.148 19.265 -28.757 1.00 0.00 TIP3 H +ATOM 77199 OH2 TIP3 17645 22.185 22.999 -23.084 1.00 0.00 TIP3 O +ATOM 77200 H1 TIP3 17645 21.270 22.642 -23.055 1.00 0.00 TIP3 H +ATOM 77201 H2 TIP3 17645 22.523 22.570 -23.892 1.00 0.00 TIP3 H +ATOM 77202 OH2 TIP3 17646 27.692 23.462 -24.219 1.00 0.00 TIP3 O +ATOM 77203 H1 TIP3 17646 27.423 24.343 -24.535 1.00 0.00 TIP3 H +ATOM 77204 H2 TIP3 17646 28.426 23.272 -24.828 1.00 0.00 TIP3 H +ATOM 77205 OH2 TIP3 17647 28.657 22.875 -21.378 1.00 0.00 TIP3 O +ATOM 77206 H1 TIP3 17647 28.422 23.515 -22.064 1.00 0.00 TIP3 H +ATOM 77207 H2 TIP3 17647 28.835 22.077 -21.905 1.00 0.00 TIP3 H +ATOM 77208 OH2 TIP3 17648 23.208 20.542 -29.265 1.00 0.00 TIP3 O +ATOM 77209 H1 TIP3 17648 22.728 20.057 -28.558 1.00 0.00 TIP3 H +ATOM 77210 H2 TIP3 17648 22.490 20.914 -29.798 1.00 0.00 TIP3 H +ATOM 77211 OH2 TIP3 17649 16.460 20.156 -22.206 1.00 0.00 TIP3 O +ATOM 77212 H1 TIP3 17649 17.149 20.360 -21.563 1.00 0.00 TIP3 H +ATOM 77213 H2 TIP3 17649 16.928 19.759 -22.952 1.00 0.00 TIP3 H +ATOM 77214 OH2 TIP3 17650 17.733 20.854 -26.868 1.00 0.00 TIP3 O +ATOM 77215 H1 TIP3 17650 18.317 21.457 -27.372 1.00 0.00 TIP3 H +ATOM 77216 H2 TIP3 17650 17.100 21.512 -26.518 1.00 0.00 TIP3 H +ATOM 77217 OH2 TIP3 17651 19.605 22.026 -23.111 1.00 0.00 TIP3 O +ATOM 77218 H1 TIP3 17651 18.727 22.222 -23.480 1.00 0.00 TIP3 H +ATOM 77219 H2 TIP3 17651 19.863 21.166 -23.490 1.00 0.00 TIP3 H +ATOM 77220 OH2 TIP3 17652 23.179 22.143 -25.408 1.00 0.00 TIP3 O +ATOM 77221 H1 TIP3 17652 24.151 22.118 -25.369 1.00 0.00 TIP3 H +ATOM 77222 H2 TIP3 17652 22.897 22.720 -26.148 1.00 0.00 TIP3 H +ATOM 77223 OH2 TIP3 17653 21.954 23.282 -27.872 1.00 0.00 TIP3 O +ATOM 77224 H1 TIP3 17653 21.358 22.867 -28.526 1.00 0.00 TIP3 H +ATOM 77225 H2 TIP3 17653 22.713 23.468 -28.437 1.00 0.00 TIP3 H +ATOM 77226 OH2 TIP3 17654 25.927 23.110 -20.111 1.00 0.00 TIP3 O +ATOM 77227 H1 TIP3 17654 26.685 22.747 -20.591 1.00 0.00 TIP3 H +ATOM 77228 H2 TIP3 17654 26.044 22.701 -19.254 1.00 0.00 TIP3 H +ATOM 77229 OH2 TIP3 17655 21.007 19.444 -23.724 1.00 0.00 TIP3 O +ATOM 77230 H1 TIP3 17655 20.717 18.531 -23.564 1.00 0.00 TIP3 H +ATOM 77231 H2 TIP3 17655 21.842 19.309 -24.191 1.00 0.00 TIP3 H +ATOM 77232 OH2 TIP3 17656 25.264 27.667 -25.956 1.00 0.00 TIP3 O +ATOM 77233 H1 TIP3 17656 24.382 27.408 -26.290 1.00 0.00 TIP3 H +ATOM 77234 H2 TIP3 17656 25.017 28.027 -25.087 1.00 0.00 TIP3 H +ATOM 77235 OH2 TIP3 17657 29.073 20.654 -27.820 1.00 0.00 TIP3 O +ATOM 77236 H1 TIP3 17657 28.105 20.738 -27.917 1.00 0.00 TIP3 H +ATOM 77237 H2 TIP3 17657 29.393 21.471 -27.398 1.00 0.00 TIP3 H +ATOM 77238 OH2 TIP3 17658 29.761 22.638 -26.155 1.00 0.00 TIP3 O +ATOM 77239 H1 TIP3 17658 30.627 22.400 -25.761 1.00 0.00 TIP3 H +ATOM 77240 H2 TIP3 17658 29.980 23.420 -26.683 1.00 0.00 TIP3 H +ATOM 77241 OH2 TIP3 17659 27.305 29.244 -26.986 1.00 0.00 TIP3 O +ATOM 77242 H1 TIP3 17659 27.030 30.118 -26.628 1.00 0.00 TIP3 H +ATOM 77243 H2 TIP3 17659 26.594 28.658 -26.683 1.00 0.00 TIP3 H +ATOM 77244 OH2 TIP3 17660 34.723 22.665 -26.372 1.00 0.00 TIP3 O +ATOM 77245 H1 TIP3 17660 34.153 22.378 -27.117 1.00 0.00 TIP3 H +ATOM 77246 H2 TIP3 17660 34.760 23.623 -26.563 1.00 0.00 TIP3 H +ATOM 77247 OH2 TIP3 17661 32.789 31.443 -26.018 1.00 0.00 TIP3 O +ATOM 77248 H1 TIP3 17661 32.663 30.567 -25.658 1.00 0.00 TIP3 H +ATOM 77249 H2 TIP3 17661 33.347 31.291 -26.796 1.00 0.00 TIP3 H +ATOM 77250 OH2 TIP3 17662 18.512 25.456 -28.184 1.00 0.00 TIP3 O +ATOM 77251 H1 TIP3 17662 19.080 26.124 -27.762 1.00 0.00 TIP3 H +ATOM 77252 H2 TIP3 17662 17.609 25.741 -27.956 1.00 0.00 TIP3 H +ATOM 77253 OH2 TIP3 17663 22.798 33.380 -23.825 1.00 0.00 TIP3 O +ATOM 77254 H1 TIP3 17663 21.839 33.425 -23.643 1.00 0.00 TIP3 H +ATOM 77255 H2 TIP3 17663 23.167 34.137 -23.375 1.00 0.00 TIP3 H +ATOM 77256 OH2 TIP3 17664 30.461 29.625 -28.109 1.00 0.00 TIP3 O +ATOM 77257 H1 TIP3 17664 30.792 29.170 -27.306 1.00 0.00 TIP3 H +ATOM 77258 H2 TIP3 17664 29.524 29.395 -28.051 1.00 0.00 TIP3 H +ATOM 77259 OH2 TIP3 17665 34.826 33.890 -27.923 1.00 0.00 TIP3 O +ATOM 77260 H1 TIP3 17665 35.555 34.520 -28.072 1.00 0.00 TIP3 H +ATOM 77261 H2 TIP3 17665 34.130 34.518 -27.607 1.00 0.00 TIP3 H +ATOM 77262 OH2 TIP3 17666 31.238 28.214 -25.900 1.00 0.00 TIP3 O +ATOM 77263 H1 TIP3 17666 30.979 27.424 -25.389 1.00 0.00 TIP3 H +ATOM 77264 H2 TIP3 17666 32.192 28.223 -25.708 1.00 0.00 TIP3 H +ATOM 77265 OH2 TIP3 17667 24.730 30.692 -29.517 1.00 0.00 TIP3 O +ATOM 77266 H1 TIP3 17667 25.023 29.941 -30.068 1.00 0.00 TIP3 H +ATOM 77267 H2 TIP3 17667 24.329 30.250 -28.736 1.00 0.00 TIP3 H +ATOM 77268 OH2 TIP3 17668 23.335 30.163 -27.193 1.00 0.00 TIP3 O +ATOM 77269 H1 TIP3 17668 23.655 29.699 -26.409 1.00 0.00 TIP3 H +ATOM 77270 H2 TIP3 17668 23.458 31.092 -26.862 1.00 0.00 TIP3 H +ATOM 77271 OH2 TIP3 17669 19.901 27.464 -26.718 1.00 0.00 TIP3 O +ATOM 77272 H1 TIP3 17669 19.219 27.827 -26.125 1.00 0.00 TIP3 H +ATOM 77273 H2 TIP3 17669 20.406 28.243 -26.991 1.00 0.00 TIP3 H +ATOM 77274 OH2 TIP3 17670 28.387 19.804 -25.248 1.00 0.00 TIP3 O +ATOM 77275 H1 TIP3 17670 28.739 19.959 -26.145 1.00 0.00 TIP3 H +ATOM 77276 H2 TIP3 17670 29.094 20.137 -24.679 1.00 0.00 TIP3 H +ATOM 77277 OH2 TIP3 17671 26.094 31.741 -26.585 1.00 0.00 TIP3 O +ATOM 77278 H1 TIP3 17671 25.366 32.367 -26.372 1.00 0.00 TIP3 H +ATOM 77279 H2 TIP3 17671 26.689 32.398 -27.007 1.00 0.00 TIP3 H +ATOM 77280 OH2 TIP3 17672 25.682 21.518 -24.474 1.00 0.00 TIP3 O +ATOM 77281 H1 TIP3 17672 26.535 21.995 -24.392 1.00 0.00 TIP3 H +ATOM 77282 H2 TIP3 17672 25.466 21.334 -23.549 1.00 0.00 TIP3 H +ATOM 77283 OH2 TIP3 17673 26.443 18.562 -23.611 1.00 0.00 TIP3 O +ATOM 77284 H1 TIP3 17673 26.357 19.149 -22.856 1.00 0.00 TIP3 H +ATOM 77285 H2 TIP3 17673 27.205 18.994 -24.065 1.00 0.00 TIP3 H +ATOM 77286 OH2 TIP3 17674 23.557 32.859 -26.503 1.00 0.00 TIP3 O +ATOM 77287 H1 TIP3 17674 23.700 33.703 -27.011 1.00 0.00 TIP3 H +ATOM 77288 H2 TIP3 17674 23.287 33.201 -25.614 1.00 0.00 TIP3 H +ATOM 77289 OH2 TIP3 17675 22.203 19.602 -26.906 1.00 0.00 TIP3 O +ATOM 77290 H1 TIP3 17675 22.132 20.476 -26.486 1.00 0.00 TIP3 H +ATOM 77291 H2 TIP3 17675 23.105 19.339 -26.629 1.00 0.00 TIP3 H +ATOM 77292 OH2 TIP3 17676 20.363 30.079 -27.900 1.00 0.00 TIP3 O +ATOM 77293 H1 TIP3 17676 21.031 30.659 -27.494 1.00 0.00 TIP3 H +ATOM 77294 H2 TIP3 17676 20.925 29.527 -28.459 1.00 0.00 TIP3 H +ATOM 77295 OH2 TIP3 17677 18.776 22.711 -28.691 1.00 0.00 TIP3 O +ATOM 77296 H1 TIP3 17677 18.832 23.660 -28.455 1.00 0.00 TIP3 H +ATOM 77297 H2 TIP3 17677 17.882 22.601 -29.016 1.00 0.00 TIP3 H +ATOM 77298 OH2 TIP3 17678 18.521 31.349 -23.813 1.00 0.00 TIP3 O +ATOM 77299 H1 TIP3 17678 17.697 31.853 -23.825 1.00 0.00 TIP3 H +ATOM 77300 H2 TIP3 17678 19.018 31.820 -24.496 1.00 0.00 TIP3 H +ATOM 77301 OH2 TIP3 17679 26.628 32.525 -29.681 1.00 0.00 TIP3 O +ATOM 77302 H1 TIP3 17679 25.984 31.886 -29.311 1.00 0.00 TIP3 H +ATOM 77303 H2 TIP3 17679 27.389 31.935 -29.793 1.00 0.00 TIP3 H +ATOM 77304 OH2 TIP3 17680 31.146 31.966 -29.613 1.00 0.00 TIP3 O +ATOM 77305 H1 TIP3 17680 31.439 31.490 -28.817 1.00 0.00 TIP3 H +ATOM 77306 H2 TIP3 17680 31.929 32.478 -29.858 1.00 0.00 TIP3 H +ATOM 77307 OH2 TIP3 17681 21.999 27.933 -29.460 1.00 0.00 TIP3 O +ATOM 77308 H1 TIP3 17681 22.102 27.227 -28.805 1.00 0.00 TIP3 H +ATOM 77309 H2 TIP3 17681 22.758 27.728 -30.052 1.00 0.00 TIP3 H +ATOM 77310 OH2 TIP3 17682 27.383 29.347 -29.779 1.00 0.00 TIP3 O +ATOM 77311 H1 TIP3 17682 27.246 29.377 -28.817 1.00 0.00 TIP3 H +ATOM 77312 H2 TIP3 17682 27.342 28.371 -29.923 1.00 0.00 TIP3 H +ATOM 77313 OH2 TIP3 17683 23.222 26.186 -27.046 1.00 0.00 TIP3 O +ATOM 77314 H1 TIP3 17683 22.545 25.708 -26.514 1.00 0.00 TIP3 H +ATOM 77315 H2 TIP3 17683 23.382 25.570 -27.794 1.00 0.00 TIP3 H +ATOM 77316 OH2 TIP3 17684 24.327 24.429 -28.865 1.00 0.00 TIP3 O +ATOM 77317 H1 TIP3 17684 24.092 24.388 -29.821 1.00 0.00 TIP3 H +ATOM 77318 H2 TIP3 17684 25.301 24.454 -28.924 1.00 0.00 TIP3 H +ATOM 77319 OH2 TIP3 17685 33.303 26.777 -29.546 1.00 0.00 TIP3 O +ATOM 77320 H1 TIP3 17685 33.194 26.463 -30.465 1.00 0.00 TIP3 H +ATOM 77321 H2 TIP3 17685 33.425 27.763 -29.678 1.00 0.00 TIP3 H +ATOM 77322 OH2 TIP3 17686 24.089 35.097 -27.815 1.00 0.00 TIP3 O +ATOM 77323 H1 TIP3 17686 25.068 35.137 -27.722 1.00 0.00 TIP3 H +ATOM 77324 H2 TIP3 17686 24.009 35.691 -28.576 1.00 0.00 TIP3 H +ATOM 77325 OH2 TIP3 17687 17.631 29.648 -28.284 1.00 0.00 TIP3 O +ATOM 77326 H1 TIP3 17687 18.596 29.804 -28.161 1.00 0.00 TIP3 H +ATOM 77327 H2 TIP3 17687 17.685 29.065 -29.084 1.00 0.00 TIP3 H +ATOM 77328 OH2 TIP3 17688 16.560 35.016 -23.264 1.00 0.00 TIP3 O +ATOM 77329 H1 TIP3 17688 15.852 34.670 -23.870 1.00 0.00 TIP3 H +ATOM 77330 H2 TIP3 17688 16.608 34.320 -22.605 1.00 0.00 TIP3 H +ATOM 77331 OH2 TIP3 17689 34.000 27.568 -25.568 1.00 0.00 TIP3 O +ATOM 77332 H1 TIP3 17689 34.836 28.076 -25.366 1.00 0.00 TIP3 H +ATOM 77333 H2 TIP3 17689 34.068 26.976 -24.781 1.00 0.00 TIP3 H +ATOM 77334 OH2 TIP3 17690 34.442 25.771 -23.660 1.00 0.00 TIP3 O +ATOM 77335 H1 TIP3 17690 33.764 25.230 -23.215 1.00 0.00 TIP3 H +ATOM 77336 H2 TIP3 17690 35.122 25.869 -22.948 1.00 0.00 TIP3 H +ATOM 77337 OH2 TIP3 17691 34.769 25.552 -27.173 1.00 0.00 TIP3 O +ATOM 77338 H1 TIP3 17691 33.960 25.795 -27.673 1.00 0.00 TIP3 H +ATOM 77339 H2 TIP3 17691 34.717 26.222 -26.451 1.00 0.00 TIP3 H +ATOM 77340 OH2 TIP3 17692 33.247 22.800 -28.768 1.00 0.00 TIP3 O +ATOM 77341 H1 TIP3 17692 33.205 23.419 -29.499 1.00 0.00 TIP3 H +ATOM 77342 H2 TIP3 17692 33.003 21.951 -29.206 1.00 0.00 TIP3 H +ATOM 77343 OH2 TIP3 17693 32.331 24.173 -23.038 1.00 0.00 TIP3 O +ATOM 77344 H1 TIP3 17693 32.221 23.209 -23.082 1.00 0.00 TIP3 H +ATOM 77345 H2 TIP3 17693 31.977 24.420 -22.179 1.00 0.00 TIP3 H +ATOM 77346 OH2 TIP3 17694 32.470 20.310 -29.614 1.00 0.00 TIP3 O +ATOM 77347 H1 TIP3 17694 33.034 19.834 -28.973 1.00 0.00 TIP3 H +ATOM 77348 H2 TIP3 17694 31.606 19.883 -29.473 1.00 0.00 TIP3 H +ATOM 77349 OH2 TIP3 17695 31.968 21.825 -24.635 1.00 0.00 TIP3 O +ATOM 77350 H1 TIP3 17695 32.278 20.890 -24.536 1.00 0.00 TIP3 H +ATOM 77351 H2 TIP3 17695 32.804 22.231 -24.921 1.00 0.00 TIP3 H +ATOM 77352 OH2 TIP3 17696 32.865 19.229 -24.542 1.00 0.00 TIP3 O +ATOM 77353 H1 TIP3 17696 32.960 18.699 -23.720 1.00 0.00 TIP3 H +ATOM 77354 H2 TIP3 17696 32.186 18.654 -24.975 1.00 0.00 TIP3 H +ATOM 77355 OH2 TIP3 17697 34.493 19.130 -28.013 1.00 0.00 TIP3 O +ATOM 77356 H1 TIP3 17697 34.877 18.401 -28.555 1.00 0.00 TIP3 H +ATOM 77357 H2 TIP3 17697 35.229 19.761 -27.944 1.00 0.00 TIP3 H +ATOM 77358 OH2 TIP3 17698 16.816 19.026 -24.951 1.00 0.00 TIP3 O +ATOM 77359 H1 TIP3 17698 15.904 19.327 -25.046 1.00 0.00 TIP3 H +ATOM 77360 H2 TIP3 17698 17.265 19.641 -25.566 1.00 0.00 TIP3 H +ATOM 77361 OH2 TIP3 17699 31.707 33.969 -22.827 1.00 0.00 TIP3 O +ATOM 77362 H1 TIP3 17699 32.209 33.876 -23.672 1.00 0.00 TIP3 H +ATOM 77363 H2 TIP3 17699 32.120 34.749 -22.459 1.00 0.00 TIP3 H +ATOM 77364 OH2 TIP3 17700 26.872 18.690 -20.681 1.00 0.00 TIP3 O +ATOM 77365 H1 TIP3 17700 26.254 18.070 -20.260 1.00 0.00 TIP3 H +ATOM 77366 H2 TIP3 17700 27.572 18.129 -21.033 1.00 0.00 TIP3 H +ATOM 77367 OH2 TIP3 17701 33.767 18.030 -22.232 1.00 0.00 TIP3 O +ATOM 77368 H1 TIP3 17701 34.429 17.469 -22.680 1.00 0.00 TIP3 H +ATOM 77369 H2 TIP3 17701 34.216 18.891 -22.097 1.00 0.00 TIP3 H +ATOM 77370 OH2 TIP3 17702 19.332 17.371 -22.735 1.00 0.00 TIP3 O +ATOM 77371 H1 TIP3 17702 18.614 17.236 -23.368 1.00 0.00 TIP3 H +ATOM 77372 H2 TIP3 17702 19.817 16.527 -22.796 1.00 0.00 TIP3 H +ATOM 77373 OH2 TIP3 17703 17.991 17.120 -27.072 1.00 0.00 TIP3 O +ATOM 77374 H1 TIP3 17703 18.607 17.740 -27.505 1.00 0.00 TIP3 H +ATOM 77375 H2 TIP3 17703 17.588 17.722 -26.427 1.00 0.00 TIP3 H +ATOM 77376 OH2 TIP3 17704 23.785 17.215 -22.916 1.00 0.00 TIP3 O +ATOM 77377 H1 TIP3 17704 24.650 17.651 -22.977 1.00 0.00 TIP3 H +ATOM 77378 H2 TIP3 17704 23.710 17.093 -21.955 1.00 0.00 TIP3 H +ATOM 77379 OH2 TIP3 17705 29.422 17.351 -21.318 1.00 0.00 TIP3 O +ATOM 77380 H1 TIP3 17705 29.479 17.432 -22.270 1.00 0.00 TIP3 H +ATOM 77381 H2 TIP3 17705 29.091 16.441 -21.204 1.00 0.00 TIP3 H +ATOM 77382 OH2 TIP3 17706 30.920 17.540 -25.013 1.00 0.00 TIP3 O +ATOM 77383 H1 TIP3 17706 30.269 17.927 -25.636 1.00 0.00 TIP3 H +ATOM 77384 H2 TIP3 17706 30.542 16.640 -25.100 1.00 0.00 TIP3 H +ATOM 77385 OH2 TIP3 17707 17.880 33.060 -25.899 1.00 0.00 TIP3 O +ATOM 77386 H1 TIP3 17707 17.325 33.118 -26.695 1.00 0.00 TIP3 H +ATOM 77387 H2 TIP3 17707 18.006 34.015 -25.751 1.00 0.00 TIP3 H +ATOM 77388 OH2 TIP3 17708 19.865 19.068 -28.462 1.00 0.00 TIP3 O +ATOM 77389 H1 TIP3 17708 20.397 18.454 -28.994 1.00 0.00 TIP3 H +ATOM 77390 H2 TIP3 17708 20.531 19.395 -27.830 1.00 0.00 TIP3 H +ATOM 77391 OH2 TIP3 17709 24.792 19.308 -26.018 1.00 0.00 TIP3 O +ATOM 77392 H1 TIP3 17709 25.186 18.710 -25.354 1.00 0.00 TIP3 H +ATOM 77393 H2 TIP3 17709 25.034 20.162 -25.629 1.00 0.00 TIP3 H +ATOM 77394 OH2 TIP3 17710 26.562 34.120 -27.664 1.00 0.00 TIP3 O +ATOM 77395 H1 TIP3 17710 27.392 34.663 -27.702 1.00 0.00 TIP3 H +ATOM 77396 H2 TIP3 17710 26.590 33.760 -28.573 1.00 0.00 TIP3 H +ATOM 77397 OH2 TIP3 17711 33.449 33.711 -24.882 1.00 0.00 TIP3 O +ATOM 77398 H1 TIP3 17711 33.305 33.023 -25.556 1.00 0.00 TIP3 H +ATOM 77399 H2 TIP3 17711 33.485 34.553 -25.392 1.00 0.00 TIP3 H +ATOM 77400 OH2 TIP3 17712 19.790 34.053 -28.979 1.00 0.00 TIP3 O +ATOM 77401 H1 TIP3 17712 19.474 34.317 -28.101 1.00 0.00 TIP3 H +ATOM 77402 H2 TIP3 17712 20.550 33.480 -28.798 1.00 0.00 TIP3 H +ATOM 77403 OH2 TIP3 17713 35.866 23.338 -23.698 1.00 0.00 TIP3 O +ATOM 77404 H1 TIP3 17713 35.628 24.270 -23.852 1.00 0.00 TIP3 H +ATOM 77405 H2 TIP3 17713 35.402 22.925 -24.427 1.00 0.00 TIP3 H +ATOM 77406 OH2 TIP3 17714 36.444 25.312 -21.753 1.00 0.00 TIP3 O +ATOM 77407 H1 TIP3 17714 36.890 24.842 -21.059 1.00 0.00 TIP3 H +ATOM 77408 H2 TIP3 17714 37.121 25.889 -22.195 1.00 0.00 TIP3 H +ATOM 77409 OH2 TIP3 17715 36.624 22.742 -20.680 1.00 0.00 TIP3 O +ATOM 77410 H1 TIP3 17715 37.419 22.367 -20.270 1.00 0.00 TIP3 H +ATOM 77411 H2 TIP3 17715 36.933 22.875 -21.597 1.00 0.00 TIP3 H +ATOM 77412 OH2 TIP3 17716 36.243 28.752 -25.242 1.00 0.00 TIP3 O +ATOM 77413 H1 TIP3 17716 36.484 29.138 -26.096 1.00 0.00 TIP3 H +ATOM 77414 H2 TIP3 17716 36.746 29.424 -24.725 1.00 0.00 TIP3 H +ATOM 77415 OH2 TIP3 17717 39.970 25.642 -25.116 1.00 0.00 TIP3 O +ATOM 77416 H1 TIP3 17717 39.622 26.551 -25.233 1.00 0.00 TIP3 H +ATOM 77417 H2 TIP3 17717 39.172 25.135 -24.959 1.00 0.00 TIP3 H +ATOM 77418 OH2 TIP3 17718 38.940 33.482 -23.106 1.00 0.00 TIP3 O +ATOM 77419 H1 TIP3 17718 39.058 33.002 -22.268 1.00 0.00 TIP3 H +ATOM 77420 H2 TIP3 17718 38.050 33.110 -23.305 1.00 0.00 TIP3 H +ATOM 77421 OH2 TIP3 17719 35.369 20.267 -22.238 1.00 0.00 TIP3 O +ATOM 77422 H1 TIP3 17719 35.955 20.118 -21.469 1.00 0.00 TIP3 H +ATOM 77423 H2 TIP3 17719 35.794 19.788 -22.964 1.00 0.00 TIP3 H +ATOM 77424 OH2 TIP3 17720 36.658 20.861 -26.808 1.00 0.00 TIP3 O +ATOM 77425 H1 TIP3 17720 37.166 21.429 -27.420 1.00 0.00 TIP3 H +ATOM 77426 H2 TIP3 17720 35.997 21.512 -26.481 1.00 0.00 TIP3 H +ATOM 77427 OH2 TIP3 17721 38.279 22.216 -23.972 1.00 0.00 TIP3 O +ATOM 77428 H1 TIP3 17721 37.364 22.316 -23.638 1.00 0.00 TIP3 H +ATOM 77429 H2 TIP3 17721 38.566 21.321 -23.699 1.00 0.00 TIP3 H +ATOM 77430 OH2 TIP3 17722 -40.699 19.804 -23.726 1.00 0.00 TIP3 O +ATOM 77431 H1 TIP3 17722 -40.860 18.915 -23.335 1.00 0.00 TIP3 H +ATOM 77432 H2 TIP3 17722 -39.741 19.670 -23.846 1.00 0.00 TIP3 H +ATOM 77433 OH2 TIP3 17723 39.509 27.122 -19.867 1.00 0.00 TIP3 O +ATOM 77434 H1 TIP3 17723 39.770 27.345 -20.791 1.00 0.00 TIP3 H +ATOM 77435 H2 TIP3 17723 39.101 26.291 -20.076 1.00 0.00 TIP3 H +ATOM 77436 OH2 TIP3 17724 37.494 25.398 -28.053 1.00 0.00 TIP3 O +ATOM 77437 H1 TIP3 17724 38.107 26.064 -27.636 1.00 0.00 TIP3 H +ATOM 77438 H2 TIP3 17724 36.693 25.593 -27.538 1.00 0.00 TIP3 H +ATOM 77439 OH2 TIP3 17725 38.693 27.459 -26.857 1.00 0.00 TIP3 O +ATOM 77440 H1 TIP3 17725 38.153 27.758 -26.094 1.00 0.00 TIP3 H +ATOM 77441 H2 TIP3 17725 39.227 28.270 -26.888 1.00 0.00 TIP3 H +ATOM 77442 OH2 TIP3 17726 39.465 30.425 -28.849 1.00 0.00 TIP3 O +ATOM 77443 H1 TIP3 17726 39.530 30.754 -27.910 1.00 0.00 TIP3 H +ATOM 77444 H2 TIP3 17726 39.961 29.615 -28.655 1.00 0.00 TIP3 H +ATOM 77445 OH2 TIP3 17727 37.610 22.691 -28.679 1.00 0.00 TIP3 O +ATOM 77446 H1 TIP3 17727 37.653 23.645 -28.486 1.00 0.00 TIP3 H +ATOM 77447 H2 TIP3 17727 36.733 22.528 -29.035 1.00 0.00 TIP3 H +ATOM 77448 OH2 TIP3 17728 38.084 17.445 -19.854 1.00 0.00 TIP3 O +ATOM 77449 H1 TIP3 17728 38.423 17.579 -20.773 1.00 0.00 TIP3 H +ATOM 77450 H2 TIP3 17728 38.110 16.500 -19.735 1.00 0.00 TIP3 H +ATOM 77451 OH2 TIP3 17729 37.322 31.561 -23.634 1.00 0.00 TIP3 O +ATOM 77452 H1 TIP3 17729 36.480 31.896 -23.961 1.00 0.00 TIP3 H +ATOM 77453 H2 TIP3 17729 37.811 31.584 -24.495 1.00 0.00 TIP3 H +ATOM 77454 OH2 TIP3 17730 36.447 29.664 -28.500 1.00 0.00 TIP3 O +ATOM 77455 H1 TIP3 17730 37.324 29.899 -28.129 1.00 0.00 TIP3 H +ATOM 77456 H2 TIP3 17730 36.684 29.126 -29.280 1.00 0.00 TIP3 H +ATOM 77457 OH2 TIP3 17731 35.754 34.330 -23.461 1.00 0.00 TIP3 O +ATOM 77458 H1 TIP3 17731 34.883 34.639 -23.800 1.00 0.00 TIP3 H +ATOM 77459 H2 TIP3 17731 35.588 34.233 -22.519 1.00 0.00 TIP3 H +ATOM 77460 OH2 TIP3 17732 36.305 33.095 -21.263 1.00 0.00 TIP3 O +ATOM 77461 H1 TIP3 17732 35.811 32.263 -21.306 1.00 0.00 TIP3 H +ATOM 77462 H2 TIP3 17732 36.203 33.481 -20.401 1.00 0.00 TIP3 H +ATOM 77463 OH2 TIP3 17733 36.877 19.747 -20.045 1.00 0.00 TIP3 O +ATOM 77464 H1 TIP3 17733 37.420 18.950 -19.808 1.00 0.00 TIP3 H +ATOM 77465 H2 TIP3 17733 37.339 20.454 -19.626 1.00 0.00 TIP3 H +ATOM 77466 OH2 TIP3 17734 35.711 19.112 -24.953 1.00 0.00 TIP3 O +ATOM 77467 H1 TIP3 17734 34.765 19.331 -25.038 1.00 0.00 TIP3 H +ATOM 77468 H2 TIP3 17734 36.094 19.707 -25.617 1.00 0.00 TIP3 H +ATOM 77469 OH2 TIP3 17735 39.383 32.594 -20.784 1.00 0.00 TIP3 O +ATOM 77470 H1 TIP3 17735 39.226 31.639 -20.751 1.00 0.00 TIP3 H +ATOM 77471 H2 TIP3 17735 40.255 32.685 -20.348 1.00 0.00 TIP3 H +ATOM 77472 OH2 TIP3 17736 37.781 17.241 -22.641 1.00 0.00 TIP3 O +ATOM 77473 H1 TIP3 17736 37.254 17.058 -23.429 1.00 0.00 TIP3 H +ATOM 77474 H2 TIP3 17736 38.594 16.718 -22.724 1.00 0.00 TIP3 H +ATOM 77475 OH2 TIP3 17737 36.858 17.119 -27.050 1.00 0.00 TIP3 O +ATOM 77476 H1 TIP3 17737 37.404 17.804 -27.481 1.00 0.00 TIP3 H +ATOM 77477 H2 TIP3 17737 36.303 17.664 -26.465 1.00 0.00 TIP3 H +ATOM 77478 OH2 TIP3 17738 36.817 33.081 -25.938 1.00 0.00 TIP3 O +ATOM 77479 H1 TIP3 17738 36.117 33.071 -26.598 1.00 0.00 TIP3 H +ATOM 77480 H2 TIP3 17738 36.836 34.020 -25.699 1.00 0.00 TIP3 H +ATOM 77481 OH2 TIP3 17739 38.787 19.062 -28.421 1.00 0.00 TIP3 O +ATOM 77482 H1 TIP3 17739 39.278 18.394 -28.902 1.00 0.00 TIP3 H +ATOM 77483 H2 TIP3 17739 39.421 19.415 -27.778 1.00 0.00 TIP3 H +ATOM 77484 OH2 TIP3 17740 38.586 34.174 -28.981 1.00 0.00 TIP3 O +ATOM 77485 H1 TIP3 17740 38.304 34.342 -28.065 1.00 0.00 TIP3 H +ATOM 77486 H2 TIP3 17740 39.295 33.526 -28.867 1.00 0.00 TIP3 H +ATOM 77487 OH2 TIP3 17741 -36.140 39.347 -22.065 1.00 0.00 TIP3 O +ATOM 77488 H1 TIP3 17741 -35.346 39.890 -21.964 1.00 0.00 TIP3 H +ATOM 77489 H2 TIP3 17741 -35.617 38.551 -22.122 1.00 0.00 TIP3 H +ATOM 77490 OH2 TIP3 17742 -26.893 39.673 -23.065 1.00 0.00 TIP3 O +ATOM 77491 H1 TIP3 17742 -26.321 39.417 -22.334 1.00 0.00 TIP3 H +ATOM 77492 H2 TIP3 17742 -26.330 40.324 -23.506 1.00 0.00 TIP3 H +ATOM 77493 OH2 TIP3 17743 -23.469 35.711 -26.841 1.00 0.00 TIP3 O +ATOM 77494 H1 TIP3 17743 -24.399 35.873 -26.583 1.00 0.00 TIP3 H +ATOM 77495 H2 TIP3 17743 -23.240 36.547 -27.288 1.00 0.00 TIP3 H +ATOM 77496 OH2 TIP3 17744 -30.070 38.873 -28.328 1.00 0.00 TIP3 O +ATOM 77497 H1 TIP3 17744 -30.544 38.865 -27.483 1.00 0.00 TIP3 H +ATOM 77498 H2 TIP3 17744 -30.515 38.126 -28.771 1.00 0.00 TIP3 H +ATOM 77499 OH2 TIP3 17745 -33.415 39.161 -29.298 1.00 0.00 TIP3 O +ATOM 77500 H1 TIP3 17745 -33.854 38.922 -28.474 1.00 0.00 TIP3 H +ATOM 77501 H2 TIP3 17745 -34.046 39.752 -29.710 1.00 0.00 TIP3 H +ATOM 77502 OH2 TIP3 17746 -39.629 39.675 -21.994 1.00 0.00 TIP3 O +ATOM 77503 H1 TIP3 17746 -39.222 39.224 -21.220 1.00 0.00 TIP3 H +ATOM 77504 H2 TIP3 17746 -39.856 38.931 -22.570 1.00 0.00 TIP3 H +ATOM 77505 OH2 TIP3 17747 -39.153 -40.702 -27.309 1.00 0.00 TIP3 O +ATOM 77506 H1 TIP3 17747 -38.281 -40.269 -27.409 1.00 0.00 TIP3 H +ATOM 77507 H2 TIP3 17747 -39.415 -40.232 -26.502 1.00 0.00 TIP3 H +ATOM 77508 OH2 TIP3 17748 -30.932 39.609 -21.945 1.00 0.00 TIP3 O +ATOM 77509 H1 TIP3 17748 -31.890 39.813 -21.938 1.00 0.00 TIP3 H +ATOM 77510 H2 TIP3 17748 -30.891 39.043 -21.174 1.00 0.00 TIP3 H +ATOM 77511 OH2 TIP3 17749 -35.633 38.027 -24.213 1.00 0.00 TIP3 O +ATOM 77512 H1 TIP3 17749 -35.865 37.188 -23.798 1.00 0.00 TIP3 H +ATOM 77513 H2 TIP3 17749 -34.709 37.997 -24.414 1.00 0.00 TIP3 H +ATOM 77514 OH2 TIP3 17750 -27.491 39.520 -27.662 1.00 0.00 TIP3 O +ATOM 77515 H1 TIP3 17750 -28.430 39.605 -27.950 1.00 0.00 TIP3 H +ATOM 77516 H2 TIP3 17750 -27.196 40.436 -27.594 1.00 0.00 TIP3 H +ATOM 77517 OH2 TIP3 17751 -28.139 38.542 -25.286 1.00 0.00 TIP3 O +ATOM 77518 H1 TIP3 17751 -27.883 38.939 -26.157 1.00 0.00 TIP3 H +ATOM 77519 H2 TIP3 17751 -27.584 39.005 -24.628 1.00 0.00 TIP3 H +ATOM 77520 OH2 TIP3 17752 -30.077 37.435 -23.687 1.00 0.00 TIP3 O +ATOM 77521 H1 TIP3 17752 -30.250 38.096 -23.006 1.00 0.00 TIP3 H +ATOM 77522 H2 TIP3 17752 -29.335 37.909 -24.136 1.00 0.00 TIP3 H +ATOM 77523 OH2 TIP3 17753 -34.316 38.424 -26.857 1.00 0.00 TIP3 O +ATOM 77524 H1 TIP3 17753 -34.406 39.336 -26.542 1.00 0.00 TIP3 H +ATOM 77525 H2 TIP3 17753 -33.389 38.178 -26.665 1.00 0.00 TIP3 H +ATOM 77526 OH2 TIP3 17754 -36.990 36.379 -19.989 1.00 0.00 TIP3 O +ATOM 77527 H1 TIP3 17754 -37.156 36.424 -20.960 1.00 0.00 TIP3 H +ATOM 77528 H2 TIP3 17754 -37.317 35.527 -19.732 1.00 0.00 TIP3 H +ATOM 77529 OH2 TIP3 17755 -24.093 39.059 -29.665 1.00 0.00 TIP3 O +ATOM 77530 H1 TIP3 17755 -23.527 38.740 -28.935 1.00 0.00 TIP3 H +ATOM 77531 H2 TIP3 17755 -24.971 38.727 -29.434 1.00 0.00 TIP3 H +ATOM 77532 OH2 TIP3 17756 -23.898 37.941 -24.514 1.00 0.00 TIP3 O +ATOM 77533 H1 TIP3 17756 -23.623 37.441 -23.734 1.00 0.00 TIP3 H +ATOM 77534 H2 TIP3 17756 -24.462 37.313 -24.993 1.00 0.00 TIP3 H +ATOM 77535 OH2 TIP3 17757 -38.402 38.695 -19.931 1.00 0.00 TIP3 O +ATOM 77536 H1 TIP3 17757 -37.783 37.983 -19.711 1.00 0.00 TIP3 H +ATOM 77537 H2 TIP3 17757 -37.973 39.473 -19.561 1.00 0.00 TIP3 H +ATOM 77538 OH2 TIP3 17758 -22.084 37.882 -28.042 1.00 0.00 TIP3 O +ATOM 77539 H1 TIP3 17758 -21.646 37.215 -28.598 1.00 0.00 TIP3 H +ATOM 77540 H2 TIP3 17758 -21.374 38.554 -27.930 1.00 0.00 TIP3 H +ATOM 77541 OH2 TIP3 17759 -39.846 37.626 -25.719 1.00 0.00 TIP3 O +ATOM 77542 H1 TIP3 17759 -40.629 37.962 -25.243 1.00 0.00 TIP3 H +ATOM 77543 H2 TIP3 17759 -39.306 38.410 -25.938 1.00 0.00 TIP3 H +ATOM 77544 OH2 TIP3 17760 -37.252 36.180 -22.685 1.00 0.00 TIP3 O +ATOM 77545 H1 TIP3 17760 -38.039 36.044 -23.253 1.00 0.00 TIP3 H +ATOM 77546 H2 TIP3 17760 -36.800 35.319 -22.801 1.00 0.00 TIP3 H +ATOM 77547 OH2 TIP3 17761 -38.384 35.927 -27.082 1.00 0.00 TIP3 O +ATOM 77548 H1 TIP3 17761 -37.948 36.644 -27.567 1.00 0.00 TIP3 H +ATOM 77549 H2 TIP3 17761 -39.043 36.448 -26.566 1.00 0.00 TIP3 H +ATOM 77550 OH2 TIP3 17762 -32.765 36.073 -22.879 1.00 0.00 TIP3 O +ATOM 77551 H1 TIP3 17762 -31.844 36.340 -23.045 1.00 0.00 TIP3 H +ATOM 77552 H2 TIP3 17762 -32.776 35.804 -21.961 1.00 0.00 TIP3 H +ATOM 77553 OH2 TIP3 17763 -25.854 36.228 -25.566 1.00 0.00 TIP3 O +ATOM 77554 H1 TIP3 17763 -26.585 36.818 -25.797 1.00 0.00 TIP3 H +ATOM 77555 H2 TIP3 17763 -26.305 35.365 -25.413 1.00 0.00 TIP3 H +ATOM 77556 OH2 TIP3 17764 -36.673 37.922 -28.441 1.00 0.00 TIP3 O +ATOM 77557 H1 TIP3 17764 -36.155 37.305 -28.992 1.00 0.00 TIP3 H +ATOM 77558 H2 TIP3 17764 -35.975 38.222 -27.828 1.00 0.00 TIP3 H +ATOM 77559 OH2 TIP3 17765 -31.643 38.232 -26.021 1.00 0.00 TIP3 O +ATOM 77560 H1 TIP3 17765 -31.331 37.597 -25.358 1.00 0.00 TIP3 H +ATOM 77561 H2 TIP3 17765 -31.586 39.067 -25.549 1.00 0.00 TIP3 H +ATOM 77562 OH2 TIP3 17766 -8.020 39.610 -23.139 1.00 0.00 TIP3 O +ATOM 77563 H1 TIP3 17766 -7.547 39.410 -22.317 1.00 0.00 TIP3 H +ATOM 77564 H2 TIP3 17766 -7.524 40.379 -23.434 1.00 0.00 TIP3 H +ATOM 77565 OH2 TIP3 17767 -4.563 35.694 -26.785 1.00 0.00 TIP3 O +ATOM 77566 H1 TIP3 17767 -5.504 35.830 -26.527 1.00 0.00 TIP3 H +ATOM 77567 H2 TIP3 17767 -4.401 36.525 -27.266 1.00 0.00 TIP3 H +ATOM 77568 OH2 TIP3 17768 -11.263 38.906 -28.366 1.00 0.00 TIP3 O +ATOM 77569 H1 TIP3 17768 -11.705 38.886 -27.490 1.00 0.00 TIP3 H +ATOM 77570 H2 TIP3 17768 -11.666 38.104 -28.749 1.00 0.00 TIP3 H +ATOM 77571 OH2 TIP3 17769 -14.510 39.201 -29.233 1.00 0.00 TIP3 O +ATOM 77572 H1 TIP3 17769 -14.983 38.906 -28.435 1.00 0.00 TIP3 H +ATOM 77573 H2 TIP3 17769 -15.202 39.707 -29.689 1.00 0.00 TIP3 H +ATOM 77574 OH2 TIP3 17770 -21.113 39.225 -22.276 1.00 0.00 TIP3 O +ATOM 77575 H1 TIP3 17770 -20.669 38.947 -21.462 1.00 0.00 TIP3 H +ATOM 77576 H2 TIP3 17770 -20.815 38.554 -22.923 1.00 0.00 TIP3 H +ATOM 77577 OH2 TIP3 17771 -20.187 -40.900 -27.007 1.00 0.00 TIP3 O +ATOM 77578 H1 TIP3 17771 -19.505 -40.336 -27.386 1.00 0.00 TIP3 H +ATOM 77579 H2 TIP3 17771 -20.673 -40.241 -26.483 1.00 0.00 TIP3 H +ATOM 77580 OH2 TIP3 17772 -12.951 38.831 -21.878 1.00 0.00 TIP3 O +ATOM 77581 H1 TIP3 17772 -13.781 39.302 -21.817 1.00 0.00 TIP3 H +ATOM 77582 H2 TIP3 17772 -12.370 39.123 -21.164 1.00 0.00 TIP3 H +ATOM 77583 OH2 TIP3 17773 -16.636 38.327 -23.616 1.00 0.00 TIP3 O +ATOM 77584 H1 TIP3 17773 -17.090 37.455 -23.590 1.00 0.00 TIP3 H +ATOM 77585 H2 TIP3 17773 -15.911 38.179 -24.227 1.00 0.00 TIP3 H +ATOM 77586 OH2 TIP3 17774 -8.632 39.504 -27.752 1.00 0.00 TIP3 O +ATOM 77587 H1 TIP3 17774 -9.601 39.570 -27.946 1.00 0.00 TIP3 H +ATOM 77588 H2 TIP3 17774 -8.367 40.402 -27.512 1.00 0.00 TIP3 H +ATOM 77589 OH2 TIP3 17775 -9.276 38.596 -25.329 1.00 0.00 TIP3 O +ATOM 77590 H1 TIP3 17775 -8.967 38.967 -26.176 1.00 0.00 TIP3 H +ATOM 77591 H2 TIP3 17775 -8.746 39.048 -24.632 1.00 0.00 TIP3 H +ATOM 77592 OH2 TIP3 17776 -11.182 37.437 -23.674 1.00 0.00 TIP3 O +ATOM 77593 H1 TIP3 17776 -11.447 38.028 -22.944 1.00 0.00 TIP3 H +ATOM 77594 H2 TIP3 17776 -10.445 37.942 -24.087 1.00 0.00 TIP3 H +ATOM 77595 OH2 TIP3 17777 -15.498 38.455 -26.900 1.00 0.00 TIP3 O +ATOM 77596 H1 TIP3 17777 -15.553 39.328 -26.483 1.00 0.00 TIP3 H +ATOM 77597 H2 TIP3 17777 -14.590 38.170 -26.672 1.00 0.00 TIP3 H +ATOM 77598 OH2 TIP3 17778 -5.317 39.048 -29.485 1.00 0.00 TIP3 O +ATOM 77599 H1 TIP3 17778 -4.691 38.692 -28.811 1.00 0.00 TIP3 H +ATOM 77600 H2 TIP3 17778 -6.154 38.594 -29.313 1.00 0.00 TIP3 H +ATOM 77601 OH2 TIP3 17779 -4.963 37.919 -24.583 1.00 0.00 TIP3 O +ATOM 77602 H1 TIP3 17779 -4.829 37.471 -23.740 1.00 0.00 TIP3 H +ATOM 77603 H2 TIP3 17779 -5.603 37.333 -25.020 1.00 0.00 TIP3 H +ATOM 77604 OH2 TIP3 17780 -3.230 37.869 -28.010 1.00 0.00 TIP3 O +ATOM 77605 H1 TIP3 17780 -2.806 37.211 -28.590 1.00 0.00 TIP3 H +ATOM 77606 H2 TIP3 17780 -2.543 38.569 -27.924 1.00 0.00 TIP3 H +ATOM 77607 OH2 TIP3 17781 -20.823 38.079 -24.812 1.00 0.00 TIP3 O +ATOM 77608 H1 TIP3 17781 -21.780 38.139 -24.982 1.00 0.00 TIP3 H +ATOM 77609 H2 TIP3 17781 -20.500 38.423 -25.663 1.00 0.00 TIP3 H +ATOM 77610 OH2 TIP3 17782 -10.884 37.587 -20.562 1.00 0.00 TIP3 O +ATOM 77611 H1 TIP3 17782 -11.341 36.825 -20.219 1.00 0.00 TIP3 H +ATOM 77612 H2 TIP3 17782 -10.129 37.185 -21.038 1.00 0.00 TIP3 H +ATOM 77613 OH2 TIP3 17783 -18.353 36.214 -22.884 1.00 0.00 TIP3 O +ATOM 77614 H1 TIP3 17783 -19.245 36.007 -23.227 1.00 0.00 TIP3 H +ATOM 77615 H2 TIP3 17783 -17.980 35.327 -22.788 1.00 0.00 TIP3 H +ATOM 77616 OH2 TIP3 17784 -19.646 35.953 -27.009 1.00 0.00 TIP3 O +ATOM 77617 H1 TIP3 17784 -19.170 36.643 -27.506 1.00 0.00 TIP3 H +ATOM 77618 H2 TIP3 17784 -20.232 36.498 -26.456 1.00 0.00 TIP3 H +ATOM 77619 OH2 TIP3 17785 -13.917 36.101 -22.907 1.00 0.00 TIP3 O +ATOM 77620 H1 TIP3 17785 -13.021 36.468 -23.013 1.00 0.00 TIP3 H +ATOM 77621 H2 TIP3 17785 -13.999 35.959 -21.968 1.00 0.00 TIP3 H +ATOM 77622 OH2 TIP3 17786 -8.417 36.230 -21.344 1.00 0.00 TIP3 O +ATOM 77623 H1 TIP3 17786 -8.228 36.251 -22.285 1.00 0.00 TIP3 H +ATOM 77624 H2 TIP3 17786 -8.505 35.277 -21.158 1.00 0.00 TIP3 H +ATOM 77625 OH2 TIP3 17787 -6.992 36.231 -25.559 1.00 0.00 TIP3 O +ATOM 77626 H1 TIP3 17787 -7.740 36.790 -25.806 1.00 0.00 TIP3 H +ATOM 77627 H2 TIP3 17787 -7.414 35.358 -25.381 1.00 0.00 TIP3 H +ATOM 77628 OH2 TIP3 17788 -17.826 38.003 -28.491 1.00 0.00 TIP3 O +ATOM 77629 H1 TIP3 17788 -17.349 37.338 -29.020 1.00 0.00 TIP3 H +ATOM 77630 H2 TIP3 17788 -17.127 38.230 -27.843 1.00 0.00 TIP3 H +ATOM 77631 OH2 TIP3 17789 -12.667 38.264 -26.087 1.00 0.00 TIP3 O +ATOM 77632 H1 TIP3 17789 -12.484 37.612 -25.384 1.00 0.00 TIP3 H +ATOM 77633 H2 TIP3 17789 -12.749 39.069 -25.566 1.00 0.00 TIP3 H +ATOM 77634 OH2 TIP3 17790 2.787 39.607 -21.340 1.00 0.00 TIP3 O +ATOM 77635 H1 TIP3 17790 3.161 40.372 -21.793 1.00 0.00 TIP3 H +ATOM 77636 H2 TIP3 17790 2.700 38.955 -22.037 1.00 0.00 TIP3 H +ATOM 77637 OH2 TIP3 17791 10.921 39.601 -23.290 1.00 0.00 TIP3 O +ATOM 77638 H1 TIP3 17791 11.397 39.319 -22.476 1.00 0.00 TIP3 H +ATOM 77639 H2 TIP3 17791 11.507 40.306 -23.601 1.00 0.00 TIP3 H +ATOM 77640 OH2 TIP3 17792 12.529 38.870 -21.035 1.00 0.00 TIP3 O +ATOM 77641 H1 TIP3 17792 12.370 38.145 -20.440 1.00 0.00 TIP3 H +ATOM 77642 H2 TIP3 17792 13.139 39.458 -20.556 1.00 0.00 TIP3 H +ATOM 77643 OH2 TIP3 17793 14.263 35.705 -26.860 1.00 0.00 TIP3 O +ATOM 77644 H1 TIP3 17793 13.329 35.854 -26.588 1.00 0.00 TIP3 H +ATOM 77645 H2 TIP3 17793 14.474 36.584 -27.234 1.00 0.00 TIP3 H +ATOM 77646 OH2 TIP3 17794 7.604 38.899 -28.369 1.00 0.00 TIP3 O +ATOM 77647 H1 TIP3 17794 7.185 38.885 -27.488 1.00 0.00 TIP3 H +ATOM 77648 H2 TIP3 17794 7.193 38.100 -28.752 1.00 0.00 TIP3 H +ATOM 77649 OH2 TIP3 17795 4.267 39.136 -29.306 1.00 0.00 TIP3 O +ATOM 77650 H1 TIP3 17795 3.870 38.934 -28.450 1.00 0.00 TIP3 H +ATOM 77651 H2 TIP3 17795 3.649 39.769 -29.676 1.00 0.00 TIP3 H +ATOM 77652 OH2 TIP3 17796 -2.355 39.028 -22.236 1.00 0.00 TIP3 O +ATOM 77653 H1 TIP3 17796 -1.641 39.126 -21.604 1.00 0.00 TIP3 H +ATOM 77654 H2 TIP3 17796 -1.942 38.584 -22.992 1.00 0.00 TIP3 H +ATOM 77655 OH2 TIP3 17797 -1.313 -40.902 -26.987 1.00 0.00 TIP3 O +ATOM 77656 H1 TIP3 17797 -0.655 -40.304 -27.384 1.00 0.00 TIP3 H +ATOM 77657 H2 TIP3 17797 -1.790 -40.244 -26.447 1.00 0.00 TIP3 H +ATOM 77658 OH2 TIP3 17798 2.116 38.300 -23.798 1.00 0.00 TIP3 O +ATOM 77659 H1 TIP3 17798 1.949 37.413 -23.441 1.00 0.00 TIP3 H +ATOM 77660 H2 TIP3 17798 3.046 38.277 -24.066 1.00 0.00 TIP3 H +ATOM 77661 OH2 TIP3 17799 10.209 39.563 -27.680 1.00 0.00 TIP3 O +ATOM 77662 H1 TIP3 17799 9.267 39.614 -27.966 1.00 0.00 TIP3 H +ATOM 77663 H2 TIP3 17799 10.481 40.483 -27.575 1.00 0.00 TIP3 H +ATOM 77664 OH2 TIP3 17800 9.574 38.504 -25.356 1.00 0.00 TIP3 O +ATOM 77665 H1 TIP3 17800 9.890 38.980 -26.144 1.00 0.00 TIP3 H +ATOM 77666 H2 TIP3 17800 10.022 38.930 -24.601 1.00 0.00 TIP3 H +ATOM 77667 OH2 TIP3 17801 3.307 38.426 -26.852 1.00 0.00 TIP3 O +ATOM 77668 H1 TIP3 17801 3.292 39.339 -26.519 1.00 0.00 TIP3 H +ATOM 77669 H2 TIP3 17801 4.239 38.164 -26.667 1.00 0.00 TIP3 H +ATOM 77670 OH2 TIP3 17802 0.777 36.308 -19.962 1.00 0.00 TIP3 O +ATOM 77671 H1 TIP3 17802 0.582 36.420 -20.899 1.00 0.00 TIP3 H +ATOM 77672 H2 TIP3 17802 0.212 35.570 -19.685 1.00 0.00 TIP3 H +ATOM 77673 OH2 TIP3 17803 13.580 39.153 -29.545 1.00 0.00 TIP3 O +ATOM 77674 H1 TIP3 17803 14.200 38.721 -28.920 1.00 0.00 TIP3 H +ATOM 77675 H2 TIP3 17803 12.776 38.618 -29.482 1.00 0.00 TIP3 H +ATOM 77676 OH2 TIP3 17804 13.872 37.877 -24.582 1.00 0.00 TIP3 O +ATOM 77677 H1 TIP3 17804 13.981 37.452 -23.713 1.00 0.00 TIP3 H +ATOM 77678 H2 TIP3 17804 13.261 37.270 -25.034 1.00 0.00 TIP3 H +ATOM 77679 OH2 TIP3 17805 15.524 37.936 -27.940 1.00 0.00 TIP3 O +ATOM 77680 H1 TIP3 17805 16.015 37.308 -28.524 1.00 0.00 TIP3 H +ATOM 77681 H2 TIP3 17805 16.211 38.636 -27.875 1.00 0.00 TIP3 H +ATOM 77682 OH2 TIP3 17806 -1.947 37.998 -24.866 1.00 0.00 TIP3 O +ATOM 77683 H1 TIP3 17806 -2.923 38.076 -24.957 1.00 0.00 TIP3 H +ATOM 77684 H2 TIP3 17806 -1.728 38.477 -25.694 1.00 0.00 TIP3 H +ATOM 77685 OH2 TIP3 17807 14.868 36.841 -22.144 1.00 0.00 TIP3 O +ATOM 77686 H1 TIP3 17807 15.520 36.307 -22.646 1.00 0.00 TIP3 H +ATOM 77687 H2 TIP3 17807 15.331 37.709 -22.185 1.00 0.00 TIP3 H +ATOM 77688 OH2 TIP3 17808 0.449 36.194 -22.904 1.00 0.00 TIP3 O +ATOM 77689 H1 TIP3 17808 -0.467 35.884 -23.081 1.00 0.00 TIP3 H +ATOM 77690 H2 TIP3 17808 0.905 35.343 -22.722 1.00 0.00 TIP3 H +ATOM 77691 OH2 TIP3 17809 -0.885 35.960 -27.180 1.00 0.00 TIP3 O +ATOM 77692 H1 TIP3 17809 -0.442 36.637 -27.731 1.00 0.00 TIP3 H +ATOM 77693 H2 TIP3 17809 -1.575 36.465 -26.710 1.00 0.00 TIP3 H +ATOM 77694 OH2 TIP3 17810 11.881 36.187 -25.657 1.00 0.00 TIP3 O +ATOM 77695 H1 TIP3 17810 11.129 36.769 -25.829 1.00 0.00 TIP3 H +ATOM 77696 H2 TIP3 17810 11.444 35.358 -25.346 1.00 0.00 TIP3 H +ATOM 77697 OH2 TIP3 17811 1.043 37.914 -28.412 1.00 0.00 TIP3 O +ATOM 77698 H1 TIP3 17811 1.499 37.334 -29.055 1.00 0.00 TIP3 H +ATOM 77699 H2 TIP3 17811 1.820 38.253 -27.927 1.00 0.00 TIP3 H +ATOM 77700 OH2 TIP3 17812 6.081 38.235 -25.998 1.00 0.00 TIP3 O +ATOM 77701 H1 TIP3 17812 6.382 37.637 -25.298 1.00 0.00 TIP3 H +ATOM 77702 H2 TIP3 17812 6.121 39.071 -25.522 1.00 0.00 TIP3 H +ATOM 77703 OH2 TIP3 17813 29.701 39.662 -23.129 1.00 0.00 TIP3 O +ATOM 77704 H1 TIP3 17813 30.245 39.386 -22.364 1.00 0.00 TIP3 H +ATOM 77705 H2 TIP3 17813 30.262 40.350 -23.487 1.00 0.00 TIP3 H +ATOM 77706 OH2 TIP3 17814 31.574 38.865 -21.243 1.00 0.00 TIP3 O +ATOM 77707 H1 TIP3 17814 31.204 38.211 -20.635 1.00 0.00 TIP3 H +ATOM 77708 H2 TIP3 17814 32.112 39.412 -20.671 1.00 0.00 TIP3 H +ATOM 77709 OH2 TIP3 17815 32.932 35.657 -27.179 1.00 0.00 TIP3 O +ATOM 77710 H1 TIP3 17815 32.197 35.826 -26.548 1.00 0.00 TIP3 H +ATOM 77711 H2 TIP3 17815 33.329 36.544 -27.198 1.00 0.00 TIP3 H +ATOM 77712 OH2 TIP3 17816 26.591 38.409 -28.375 1.00 0.00 TIP3 O +ATOM 77713 H1 TIP3 17816 26.144 38.818 -27.616 1.00 0.00 TIP3 H +ATOM 77714 H2 TIP3 17816 25.911 37.835 -28.738 1.00 0.00 TIP3 H +ATOM 77715 OH2 TIP3 17817 23.077 39.036 -29.300 1.00 0.00 TIP3 O +ATOM 77716 H1 TIP3 17817 22.698 38.959 -28.411 1.00 0.00 TIP3 H +ATOM 77717 H2 TIP3 17817 22.631 39.809 -29.657 1.00 0.00 TIP3 H +ATOM 77718 OH2 TIP3 17818 16.468 38.987 -22.139 1.00 0.00 TIP3 O +ATOM 77719 H1 TIP3 17818 17.220 39.120 -21.558 1.00 0.00 TIP3 H +ATOM 77720 H2 TIP3 17818 16.913 38.664 -22.954 1.00 0.00 TIP3 H +ATOM 77721 OH2 TIP3 17819 17.503 -40.877 -26.955 1.00 0.00 TIP3 O +ATOM 77722 H1 TIP3 17819 18.176 -40.323 -27.383 1.00 0.00 TIP3 H +ATOM 77723 H2 TIP3 17819 17.029 -40.206 -26.437 1.00 0.00 TIP3 H +ATOM 77724 OH2 TIP3 17820 24.760 38.935 -21.811 1.00 0.00 TIP3 O +ATOM 77725 H1 TIP3 17820 23.939 39.391 -21.639 1.00 0.00 TIP3 H +ATOM 77726 H2 TIP3 17820 25.350 39.276 -21.129 1.00 0.00 TIP3 H +ATOM 77727 OH2 TIP3 17821 21.045 38.287 -23.655 1.00 0.00 TIP3 O +ATOM 77728 H1 TIP3 17821 20.672 37.389 -23.693 1.00 0.00 TIP3 H +ATOM 77729 H2 TIP3 17821 21.802 38.260 -24.241 1.00 0.00 TIP3 H +ATOM 77730 OH2 TIP3 17822 29.093 39.552 -27.729 1.00 0.00 TIP3 O +ATOM 77731 H1 TIP3 17822 28.132 39.617 -27.975 1.00 0.00 TIP3 H +ATOM 77732 H2 TIP3 17822 29.305 40.465 -27.528 1.00 0.00 TIP3 H +ATOM 77733 OH2 TIP3 17823 28.402 38.625 -25.204 1.00 0.00 TIP3 O +ATOM 77734 H1 TIP3 17823 28.699 38.847 -26.106 1.00 0.00 TIP3 H +ATOM 77735 H2 TIP3 17823 29.064 39.005 -24.594 1.00 0.00 TIP3 H +ATOM 77736 OH2 TIP3 17824 26.396 37.449 -23.774 1.00 0.00 TIP3 O +ATOM 77737 H1 TIP3 17824 26.241 37.952 -22.957 1.00 0.00 TIP3 H +ATOM 77738 H2 TIP3 17824 27.212 37.899 -24.127 1.00 0.00 TIP3 H +ATOM 77739 OH2 TIP3 17825 22.190 38.451 -26.845 1.00 0.00 TIP3 O +ATOM 77740 H1 TIP3 17825 22.181 39.375 -26.551 1.00 0.00 TIP3 H +ATOM 77741 H2 TIP3 17825 23.134 38.202 -26.690 1.00 0.00 TIP3 H +ATOM 77742 OH2 TIP3 17826 32.478 39.116 -29.588 1.00 0.00 TIP3 O +ATOM 77743 H1 TIP3 17826 33.043 38.714 -28.883 1.00 0.00 TIP3 H +ATOM 77744 H2 TIP3 17826 31.624 38.686 -29.418 1.00 0.00 TIP3 H +ATOM 77745 OH2 TIP3 17827 32.077 38.269 -24.407 1.00 0.00 TIP3 O +ATOM 77746 H1 TIP3 17827 32.791 37.808 -23.936 1.00 0.00 TIP3 H +ATOM 77747 H2 TIP3 17827 31.938 37.513 -25.017 1.00 0.00 TIP3 H +ATOM 77748 OH2 TIP3 17828 34.429 37.913 -28.044 1.00 0.00 TIP3 O +ATOM 77749 H1 TIP3 17828 34.861 37.174 -28.514 1.00 0.00 TIP3 H +ATOM 77750 H2 TIP3 17828 35.156 38.564 -27.930 1.00 0.00 TIP3 H +ATOM 77751 OH2 TIP3 17829 16.851 38.037 -24.789 1.00 0.00 TIP3 O +ATOM 77752 H1 TIP3 17829 15.902 38.117 -25.010 1.00 0.00 TIP3 H +ATOM 77753 H2 TIP3 17829 17.228 38.404 -25.620 1.00 0.00 TIP3 H +ATOM 77754 OH2 TIP3 17830 33.944 36.752 -21.739 1.00 0.00 TIP3 O +ATOM 77755 H1 TIP3 17830 34.197 36.338 -22.581 1.00 0.00 TIP3 H +ATOM 77756 H2 TIP3 17830 34.098 37.680 -21.968 1.00 0.00 TIP3 H +ATOM 77757 OH2 TIP3 17831 19.339 36.244 -22.734 1.00 0.00 TIP3 O +ATOM 77758 H1 TIP3 17831 18.499 36.064 -23.197 1.00 0.00 TIP3 H +ATOM 77759 H2 TIP3 17831 19.720 35.349 -22.722 1.00 0.00 TIP3 H +ATOM 77760 OH2 TIP3 17832 18.149 35.984 -26.930 1.00 0.00 TIP3 O +ATOM 77761 H1 TIP3 17832 18.527 36.623 -27.568 1.00 0.00 TIP3 H +ATOM 77762 H2 TIP3 17832 17.490 36.556 -26.506 1.00 0.00 TIP3 H +ATOM 77763 OH2 TIP3 17833 30.875 36.144 -25.401 1.00 0.00 TIP3 O +ATOM 77764 H1 TIP3 17833 30.164 36.684 -25.815 1.00 0.00 TIP3 H +ATOM 77765 H2 TIP3 17833 30.361 35.316 -25.356 1.00 0.00 TIP3 H +ATOM 77766 OH2 TIP3 17834 19.857 37.938 -28.463 1.00 0.00 TIP3 O +ATOM 77767 H1 TIP3 17834 20.369 37.329 -29.025 1.00 0.00 TIP3 H +ATOM 77768 H2 TIP3 17834 20.559 38.218 -27.837 1.00 0.00 TIP3 H +ATOM 77769 OH2 TIP3 17835 24.790 38.221 -25.968 1.00 0.00 TIP3 O +ATOM 77770 H1 TIP3 17835 25.309 37.641 -25.378 1.00 0.00 TIP3 H +ATOM 77771 H2 TIP3 17835 25.035 39.082 -25.617 1.00 0.00 TIP3 H +ATOM 77772 OH2 TIP3 17836 36.354 -40.739 -27.362 1.00 0.00 TIP3 O +ATOM 77773 H1 TIP3 17836 37.147 -40.211 -27.434 1.00 0.00 TIP3 H +ATOM 77774 H2 TIP3 17836 35.940 -40.339 -26.564 1.00 0.00 TIP3 H +ATOM 77775 OH2 TIP3 17837 -40.823 37.954 -23.463 1.00 0.00 TIP3 O +ATOM 77776 H1 TIP3 17837 -40.812 36.987 -23.547 1.00 0.00 TIP3 H +ATOM 77777 H2 TIP3 17837 -39.978 38.121 -23.926 1.00 0.00 TIP3 H +ATOM 77778 OH2 TIP3 17838 36.109 38.826 -24.901 1.00 0.00 TIP3 O +ATOM 77779 H1 TIP3 17838 35.247 38.324 -24.802 1.00 0.00 TIP3 H +ATOM 77780 H2 TIP3 17838 36.285 38.510 -25.800 1.00 0.00 TIP3 H +ATOM 77781 OH2 TIP3 17839 36.885 35.972 -26.993 1.00 0.00 TIP3 O +ATOM 77782 H1 TIP3 17839 37.357 36.674 -27.474 1.00 0.00 TIP3 H +ATOM 77783 H2 TIP3 17839 36.249 36.486 -26.462 1.00 0.00 TIP3 H +ATOM 77784 OH2 TIP3 17840 38.784 37.910 -28.473 1.00 0.00 TIP3 O +ATOM 77785 H1 TIP3 17840 39.263 37.251 -28.979 1.00 0.00 TIP3 H +ATOM 77786 H2 TIP3 17840 39.481 38.213 -27.874 1.00 0.00 TIP3 H +TER +ATOM 77787 POT POT 1 -4.362 -12.773 -38.071 1.00 2.00 IONS K +ATOM 77788 POT POT 2 23.385 16.910 62.212 1.00 2.00 IONS K +ATOM 77789 POT POT 3 -9.758 36.605 -55.937 1.00 2.00 IONS K +ATOM 77790 POT POT 4 2.544 -39.488 44.571 1.00 2.00 IONS K +ATOM 77791 POT POT 5 -9.387 -0.692 -46.564 1.00 2.00 IONS K +ATOM 77792 POT POT 6 -37.284 -21.715 32.079 1.00 2.00 IONS K +ATOM 77793 POT POT 7 -22.657 -16.144 -59.267 1.00 2.00 IONS K +ATOM 77794 POT POT 8 -13.598 9.396 58.865 1.00 2.00 IONS K +ATOM 77795 POT POT 9 -19.467 -36.698 31.957 1.00 2.00 IONS K +ATOM 77796 POT POT 10 -32.639 -34.024 53.156 1.00 2.00 IONS K +ATOM 77797 POT POT 11 24.815 -14.257 -33.413 1.00 2.00 IONS K +ATOM 77798 POT POT 12 -17.506 2.927 -46.037 1.00 2.00 IONS K +ATOM 77799 POT POT 13 21.711 9.324 -37.312 1.00 2.00 IONS K +ATOM 77800 POT POT 14 13.764 -9.324 -46.432 1.00 2.00 IONS K +ATOM 77801 POT POT 15 -0.883 -29.838 25.934 1.00 2.00 IONS K +ATOM 77802 POT POT 16 -38.528 8.135 45.094 1.00 2.00 IONS K +ATOM 77803 POT POT 17 18.262 13.820 37.721 1.00 2.00 IONS K +ATOM 77804 POT POT 18 -3.932 -35.885 -58.554 1.00 2.00 IONS K +ATOM 77805 POT POT 19 35.592 -14.574 53.483 1.00 2.00 IONS K +ATOM 77806 POT POT 20 -15.584 29.116 31.568 1.00 2.00 IONS K +ATOM 77807 POT POT 21 -25.022 21.269 -45.971 1.00 2.00 IONS K +ATOM 77808 POT POT 22 7.871 -37.235 -33.294 1.00 2.00 IONS K +ATOM 77809 POT POT 23 7.172 15.308 34.257 1.00 2.00 IONS K +ATOM 77810 POT POT 24 15.582 2.250 -57.934 1.00 2.00 IONS K +ATOM 77811 POT POT 25 -31.138 28.929 -58.192 1.00 2.00 IONS K +ATOM 77812 POT POT 26 -37.849 -1.986 -28.897 1.00 2.00 IONS K +ATOM 77813 POT POT 27 4.952 0.990 30.626 1.00 2.00 IONS K +ATOM 77814 POT POT 28 31.780 -37.472 -50.034 1.00 2.00 IONS K +ATOM 77815 POT POT 29 27.747 -35.747 -38.811 1.00 2.00 IONS K +ATOM 77816 POT POT 30 -0.408 -1.526 57.975 1.00 2.00 IONS K +ATOM 77817 POT POT 31 10.147 -12.479 -39.942 1.00 2.00 IONS K +ATOM 77818 POT POT 32 22.451 30.165 -30.505 1.00 2.00 IONS K +ATOM 77819 POT POT 33 29.004 35.780 -53.472 1.00 2.00 IONS K +ATOM 77820 POT POT 34 -15.643 27.556 -56.705 1.00 2.00 IONS K +ATOM 77821 POT POT 35 -20.562 -19.657 -51.990 1.00 2.00 IONS K +ATOM 77822 POT POT 36 7.303 30.650 56.186 1.00 2.00 IONS K +ATOM 77823 POT POT 37 -39.489 28.079 -55.958 1.00 2.00 IONS K +ATOM 77824 POT POT 38 -15.739 9.217 49.746 1.00 2.00 IONS K +ATOM 77825 POT POT 39 -18.040 -10.395 63.749 1.00 2.00 IONS K +ATOM 77826 POT POT 40 -17.702 34.418 42.710 1.00 2.00 IONS K +ATOM 77827 POT POT 41 8.913 26.416 64.055 1.00 2.00 IONS K +ATOM 77828 POT POT 42 -9.677 40.781 62.579 1.00 2.00 IONS K +ATOM 77829 POT POT 43 -1.505 8.537 41.056 1.00 2.00 IONS K +ATOM 77830 POT POT 44 -30.758 -22.384 -41.170 1.00 2.00 IONS K +ATOM 77831 POT POT 45 26.315 4.478 50.868 1.00 2.00 IONS K +ATOM 77832 POT POT 46 24.937 -4.431 41.013 1.00 2.00 IONS K +ATOM 77833 POT POT 47 -7.149 12.132 61.283 1.00 2.00 IONS K +ATOM 77834 POT POT 48 -30.247 8.947 44.463 1.00 2.00 IONS K +ATOM 77835 POT POT 49 10.250 -30.694 47.839 1.00 2.00 IONS K +ATOM 77836 POT POT 50 13.332 36.001 17.996 1.00 2.00 IONS K +ATOM 77837 POT POT 51 11.404 -22.824 48.749 1.00 2.00 IONS K +ATOM 77838 POT POT 52 -5.793 -7.341 37.268 1.00 2.00 IONS K +ATOM 77839 POT POT 53 10.546 5.657 49.530 1.00 2.00 IONS K +ATOM 77840 POT POT 54 8.438 -0.643 -51.023 1.00 2.00 IONS K +ATOM 77841 POT POT 55 -23.214 -12.892 35.158 1.00 2.00 IONS K +ATOM 77842 POT POT 56 5.123 -24.189 54.250 1.00 2.00 IONS K +ATOM 77843 POT POT 57 -29.611 28.979 28.790 1.00 2.00 IONS K +ATOM 77844 POT POT 58 9.323 32.438 -33.071 1.00 2.00 IONS K +ATOM 77845 POT POT 59 35.579 26.194 -29.403 1.00 2.00 IONS K +ATOM 77846 POT POT 60 -26.608 32.875 49.937 1.00 2.00 IONS K +ATOM 77847 POT POT 61 22.546 -29.640 62.736 1.00 2.00 IONS K +ATOM 77848 POT POT 62 8.886 -16.346 64.575 1.00 2.00 IONS K +ATOM 77849 POT POT 63 16.840 11.649 -40.994 1.00 2.00 IONS K +ATOM 77850 POT POT 64 -2.534 -13.198 57.904 1.00 2.00 IONS K +ATOM 77851 POT POT 65 40.326 38.019 38.550 1.00 2.00 IONS K +ATOM 77852 POT POT 66 -4.416 12.893 -58.308 1.00 2.00 IONS K +ATOM 77853 POT POT 67 7.100 2.649 58.480 1.00 2.00 IONS K +ATOM 77854 POT POT 68 26.289 -10.194 -60.676 1.00 2.00 IONS K +ATOM 77855 POT POT 69 -36.616 10.371 63.882 1.00 2.00 IONS K +ATOM 77856 POT POT 70 17.338 -22.180 52.131 1.00 2.00 IONS K +ATOM 77857 POT POT 71 20.818 -8.335 55.381 1.00 2.00 IONS K +ATOM 77858 POT POT 72 16.505 8.888 40.599 1.00 2.00 IONS K +ATOM 77859 POT POT 73 5.020 32.724 65.803 1.00 2.00 IONS K +ATOM 77860 POT POT 74 -25.644 4.836 59.377 1.00 2.00 IONS K +ATOM 77861 POT POT 75 -6.771 -38.630 40.175 1.00 2.00 IONS K +ATOM 77862 POT POT 76 26.005 26.534 55.665 1.00 2.00 IONS K +ATOM 77863 POT POT 77 -20.669 -14.436 54.092 1.00 2.00 IONS K +ATOM 77864 POT POT 78 29.520 -6.595 62.191 1.00 2.00 IONS K +ATOM 77865 POT POT 79 0.557 36.875 -25.402 1.00 2.00 IONS K +ATOM 77866 POT POT 80 11.509 40.160 -36.327 1.00 2.00 IONS K +ATOM 77867 POT POT 81 -19.774 2.693 31.368 1.00 2.00 IONS K +ATOM 77868 POT POT 82 -17.414 21.770 -46.055 1.00 2.00 IONS K +ATOM 77869 POT POT 83 -13.913 -4.587 -52.233 1.00 2.00 IONS K +ATOM 77870 POT POT 84 6.341 -10.793 65.959 1.00 2.00 IONS K +ATOM 77871 POT POT 85 -34.882 5.053 48.222 1.00 2.00 IONS K +ATOM 77872 POT POT 86 4.161 -29.786 -33.335 1.00 2.00 IONS K +ATOM 77873 POT POT 87 35.818 -16.024 -48.249 1.00 2.00 IONS K +ATOM 77874 POT POT 88 -11.101 -24.129 -56.055 1.00 2.00 IONS K +ATOM 77875 POT POT 89 -8.152 -23.262 30.912 1.00 2.00 IONS K +ATOM 77876 POT POT 90 -29.146 36.687 42.401 1.00 2.00 IONS K +ATOM 77877 POT POT 91 -30.646 -7.783 37.914 1.00 2.00 IONS K +ATOM 77878 POT POT 92 -8.954 -12.575 39.641 1.00 2.00 IONS K +ATOM 77879 POT POT 93 -22.752 12.515 -55.720 1.00 2.00 IONS K +ATOM 77880 POT POT 94 -32.950 7.424 -24.699 1.00 2.00 IONS K +ATOM 77881 POT POT 95 1.756 27.890 -36.567 1.00 2.00 IONS K +ATOM 77882 POT POT 96 34.241 6.057 -38.065 1.00 2.00 IONS K +ATOM 77883 POT POT 97 9.691 36.131 33.360 1.00 2.00 IONS K +ATOM 77884 POT POT 98 -38.011 -37.763 -59.996 1.00 2.00 IONS K +ATOM 77885 POT POT 99 39.856 -26.367 56.741 1.00 2.00 IONS K +ATOM 77886 POT POT 100 7.857 -3.744 45.937 1.00 2.00 IONS K +ATOM 77887 POT POT 101 -30.735 -39.887 -17.469 1.00 2.00 IONS K +ATOM 77888 POT POT 102 20.944 -31.205 -27.538 1.00 2.00 IONS K +ATOM 77889 POT POT 103 15.193 29.530 -26.993 1.00 2.00 IONS K +ATOM 77890 POT POT 104 -1.047 -3.577 33.272 1.00 2.00 IONS K +ATOM 77891 POT POT 105 -10.088 13.719 -56.809 1.00 2.00 IONS K +ATOM 77892 POT POT 106 -12.430 6.929 -37.557 1.00 2.00 IONS K +ATOM 77893 POT POT 107 15.827 -26.959 47.303 1.00 2.00 IONS K +ATOM 77894 POT POT 108 -6.215 27.678 56.889 1.00 2.00 IONS K +ATOM 77895 POT POT 109 -24.672 11.894 35.885 1.00 2.00 IONS K +ATOM 77896 POT POT 110 25.371 -7.301 27.176 1.00 2.00 IONS K +ATOM 77897 POT POT 111 -31.512 18.611 -40.490 1.00 2.00 IONS K +ATOM 77898 POT POT 112 38.010 5.315 45.412 1.00 2.00 IONS K +ATOM 77899 POT POT 113 13.415 -23.176 -45.985 1.00 2.00 IONS K +ATOM 77900 POT POT 114 -35.569 -13.924 47.898 1.00 2.00 IONS K +ATOM 77901 POT POT 115 36.480 -18.341 -15.243 1.00 2.00 IONS K +ATOM 77902 POT POT 116 -0.643 -18.538 60.556 1.00 2.00 IONS K +ATOM 77903 POT POT 117 -16.250 40.668 51.898 1.00 2.00 IONS K +ATOM 77904 POT POT 118 -5.689 -16.241 -41.566 1.00 2.00 IONS K +ATOM 77905 POT POT 119 6.679 27.101 66.169 1.00 2.00 IONS K +ATOM 77906 POT POT 120 37.705 -6.787 -45.011 1.00 2.00 IONS K +ATOM 77907 POT POT 121 10.063 18.035 59.798 1.00 2.00 IONS K +ATOM 77908 POT POT 122 -30.735 -19.545 60.267 1.00 2.00 IONS K +ATOM 77909 POT POT 123 16.425 21.905 -65.605 1.00 2.00 IONS K +ATOM 77910 POT POT 124 -1.486 23.702 -35.655 1.00 2.00 IONS K +ATOM 77911 POT POT 125 11.227 -1.065 49.801 1.00 2.00 IONS K +ATOM 77912 POT POT 126 -34.425 5.659 60.350 1.00 2.00 IONS K +ATOM 77913 POT POT 127 -37.318 18.305 -30.132 1.00 2.00 IONS K +ATOM 77914 POT POT 128 -36.087 2.439 -25.761 1.00 2.00 IONS K +ATOM 77915 POT POT 129 34.146 2.921 28.847 1.00 2.00 IONS K +ATOM 77916 POT POT 130 39.013 -23.867 -44.501 1.00 2.00 IONS K +ATOM 77917 POT POT 131 -13.249 9.414 -65.851 1.00 2.00 IONS K +ATOM 77918 POT POT 132 39.650 25.527 -17.922 1.00 2.00 IONS K +ATOM 77919 POT POT 133 0.119 -10.289 -47.521 1.00 2.00 IONS K +ATOM 77920 POT POT 134 28.438 6.440 39.556 1.00 2.00 IONS K +ATOM 77921 POT POT 135 -30.697 -11.302 27.182 1.00 2.00 IONS K +ATOM 77922 POT POT 136 -35.019 -19.007 35.576 1.00 2.00 IONS K +ATOM 77923 POT POT 137 38.585 24.258 41.465 1.00 2.00 IONS K +ATOM 77924 POT POT 138 11.816 22.613 -60.098 1.00 2.00 IONS K +ATOM 77925 POT POT 139 -1.165 -30.233 61.934 1.00 2.00 IONS K +ATOM 77926 POT POT 140 3.963 1.883 62.679 1.00 2.00 IONS K +ATOM 77927 POT POT 141 6.619 37.153 47.038 1.00 2.00 IONS K +ATOM 77928 POT POT 142 -36.017 5.725 28.000 1.00 2.00 IONS K +ATOM 77929 POT POT 143 29.024 -10.056 -28.745 1.00 2.00 IONS K +ATOM 77930 POT POT 144 -31.027 -29.549 -28.426 1.00 2.00 IONS K +ATOM 77931 POT POT 145 18.996 0.265 61.998 1.00 2.00 IONS K +ATOM 77932 POT POT 146 20.601 13.736 60.969 1.00 2.00 IONS K +ATOM 77933 POT POT 147 2.608 37.017 -59.310 1.00 2.00 IONS K +ATOM 77934 POT POT 148 -4.835 -27.747 -39.158 1.00 2.00 IONS K +ATOM 77935 POT POT 149 17.739 9.150 -59.440 1.00 2.00 IONS K +ATOM 77936 POT POT 150 -2.950 2.498 -43.115 1.00 2.00 IONS K +ATOM 77937 POT POT 151 14.080 22.347 -33.712 1.00 2.00 IONS K +ATOM 77938 POT POT 152 -36.220 24.438 39.317 1.00 2.00 IONS K +ATOM 77939 POT POT 153 -21.404 16.181 61.750 1.00 2.00 IONS K +ATOM 77940 POT POT 154 -35.920 -14.439 -51.835 1.00 2.00 IONS K +ATOM 77941 POT POT 155 -39.298 -25.994 35.083 1.00 2.00 IONS K +ATOM 77942 POT POT 156 -24.430 38.101 60.446 1.00 2.00 IONS K +ATOM 77943 POT POT 157 -0.582 16.692 -48.356 1.00 2.00 IONS K +ATOM 77944 POT POT 158 -20.543 -9.940 -60.745 1.00 2.00 IONS K +ATOM 77945 POT POT 159 -32.736 -24.714 -52.483 1.00 2.00 IONS K +ATOM 77946 POT POT 160 -9.707 -5.234 54.367 1.00 2.00 IONS K +ATOM 77947 POT POT 161 -1.341 34.249 52.156 1.00 2.00 IONS K +ATOM 77948 POT POT 162 11.706 -24.713 42.048 1.00 2.00 IONS K +ATOM 77949 POT POT 163 14.398 0.193 -35.008 1.00 2.00 IONS K +ATOM 77950 POT POT 164 -41.168 2.065 42.780 1.00 2.00 IONS K +ATOM 77951 POT POT 165 -24.135 -13.911 -26.546 1.00 2.00 IONS K +ATOM 77952 POT POT 166 27.042 4.350 31.414 1.00 2.00 IONS K +ATOM 77953 POT POT 167 35.956 37.204 -60.698 1.00 2.00 IONS K +ATOM 77954 POT POT 168 28.079 -29.710 -66.207 1.00 2.00 IONS K +ATOM 77955 POT POT 169 -19.066 30.898 -39.534 1.00 2.00 IONS K +ATOM 77956 POT POT 170 -22.406 -11.074 28.997 1.00 2.00 IONS K +ATOM 77957 POT POT 171 -5.075 35.977 63.574 1.00 2.00 IONS K +ATOM 77958 POT POT 172 3.328 -2.542 -63.752 1.00 2.00 IONS K +ATOM 77959 POT POT 173 -27.804 -19.593 -32.461 1.00 2.00 IONS K +ATOM 77960 POT POT 174 30.163 32.091 -62.011 1.00 2.00 IONS K +ATOM 77961 POT POT 175 -20.595 27.582 64.227 1.00 2.00 IONS K +ATOM 77962 POT POT 176 12.567 -6.914 -51.718 1.00 2.00 IONS K +ATOM 77963 POT POT 177 15.942 -16.666 -43.487 1.00 2.00 IONS K +ATOM 77964 POT POT 178 36.111 -18.570 -33.533 1.00 2.00 IONS K +ATOM 77965 POT POT 179 -7.363 -9.111 -37.369 1.00 2.00 IONS K +ATOM 77966 POT POT 180 22.176 -39.193 51.575 1.00 2.00 IONS K +ATOM 77967 POT POT 181 18.562 -38.797 25.034 1.00 2.00 IONS K +ATOM 77968 POT POT 182 -6.947 -35.220 -50.204 1.00 2.00 IONS K +ATOM 77969 POT POT 183 -16.171 -35.029 33.909 1.00 2.00 IONS K +ATOM 77970 POT POT 184 26.679 24.826 53.504 1.00 2.00 IONS K +ATOM 77971 POT POT 185 20.475 -1.532 -64.053 1.00 2.00 IONS K +ATOM 77972 POT POT 186 -34.752 13.276 31.530 1.00 2.00 IONS K +ATOM 77973 POT POT 187 8.578 -34.697 65.170 1.00 2.00 IONS K +ATOM 77974 POT POT 188 18.131 -35.789 -43.367 1.00 2.00 IONS K +ATOM 77975 POT POT 189 -31.382 37.526 50.839 1.00 2.00 IONS K +ATOM 77976 POT POT 190 3.736 8.618 36.240 1.00 2.00 IONS K +ATOM 77977 POT POT 191 15.469 -39.561 -62.536 1.00 2.00 IONS K +ATOM 77978 POT POT 192 -5.444 28.342 49.602 1.00 2.00 IONS K +ATOM 77979 POT POT 193 21.671 21.919 52.874 1.00 2.00 IONS K +ATOM 77980 POT POT 194 -1.664 -39.403 36.639 1.00 2.00 IONS K +ATOM 77981 POT POT 195 -18.348 -5.893 59.789 1.00 2.00 IONS K +ATOM 77982 POT POT 196 -9.083 -1.363 -36.450 1.00 2.00 IONS K +ATOM 77983 POT POT 197 20.614 -0.070 57.262 1.00 2.00 IONS K +ATOM 77984 POT POT 198 27.218 -35.105 -44.926 1.00 2.00 IONS K +ATOM 77985 POT POT 199 31.618 -28.722 45.927 1.00 2.00 IONS K +ATOM 77986 POT POT 200 26.795 20.957 -39.350 1.00 2.00 IONS K +ATOM 77987 POT POT 201 -31.182 -30.546 29.275 1.00 2.00 IONS K +ATOM 77988 POT POT 202 -27.544 8.769 -45.376 1.00 2.00 IONS K +ATOM 77989 POT POT 203 24.004 -24.108 55.931 1.00 2.00 IONS K +ATOM 77990 POT POT 204 13.341 -2.215 44.224 1.00 2.00 IONS K +ATOM 77991 POT POT 205 -36.631 -31.943 45.922 1.00 2.00 IONS K +ATOM 77992 POT POT 206 21.511 16.122 -39.165 1.00 2.00 IONS K +ATOM 77993 POT POT 207 37.933 -17.808 27.432 1.00 2.00 IONS K +ATOM 77994 POT POT 208 -2.255 -25.583 42.714 1.00 2.00 IONS K +ATOM 77995 POT POT 209 24.741 4.065 -52.054 1.00 2.00 IONS K +ATOM 77996 POT POT 210 -5.256 -20.096 -28.954 1.00 2.00 IONS K +ATOM 77997 POT POT 211 -29.277 21.251 27.223 1.00 2.00 IONS K +ATOM 77998 POT POT 212 39.122 -2.517 61.646 1.00 2.00 IONS K +ATOM 77999 POT POT 213 -16.955 13.304 -46.411 1.00 2.00 IONS K +ATOM 78000 POT POT 214 34.552 -22.636 -51.050 1.00 2.00 IONS K +ATOM 78001 POT POT 215 -15.035 -10.858 -57.812 1.00 2.00 IONS K +ATOM 78002 POT POT 216 -39.717 -12.189 51.855 1.00 2.00 IONS K +ATOM 78003 POT POT 217 -38.739 28.330 49.163 1.00 2.00 IONS K +ATOM 78004 POT POT 218 28.527 -13.367 48.746 1.00 2.00 IONS K +ATOM 78005 POT POT 219 -29.033 10.618 36.212 1.00 2.00 IONS K +ATOM 78006 POT POT 220 37.590 24.731 -45.178 1.00 2.00 IONS K +ATOM 78007 POT POT 221 26.454 10.985 52.337 1.00 2.00 IONS K +ATOM 78008 POT POT 222 32.191 -1.313 -56.634 1.00 2.00 IONS K +ATOM 78009 POT POT 223 39.070 -39.786 60.745 1.00 2.00 IONS K +ATOM 78010 POT POT 224 14.193 -9.118 59.456 1.00 2.00 IONS K +ATOM 78011 POT POT 225 -31.149 -26.313 44.076 1.00 2.00 IONS K +ATOM 78012 POT POT 226 14.927 18.840 42.467 1.00 2.00 IONS K +ATOM 78013 POT POT 227 -15.970 -36.898 -30.250 1.00 2.00 IONS K +ATOM 78014 POT POT 228 -31.551 17.178 62.556 1.00 2.00 IONS K +ATOM 78015 POT POT 229 4.408 1.745 -42.399 1.00 2.00 IONS K +ATOM 78016 POT POT 230 7.408 37.026 -64.439 1.00 2.00 IONS K +ATOM 78017 POT POT 231 -37.243 16.567 -62.563 1.00 2.00 IONS K +ATOM 78018 POT POT 232 -21.922 -6.087 -36.043 1.00 2.00 IONS K +ATOM 78019 POT POT 233 39.994 -32.899 -51.639 1.00 2.00 IONS K +ATOM 78020 POT POT 234 36.754 -24.450 59.857 1.00 2.00 IONS K +ATOM 78021 POT POT 235 9.508 -31.227 -29.068 1.00 2.00 IONS K +ATOM 78022 POT POT 236 11.835 27.386 -60.426 1.00 2.00 IONS K +ATOM 78023 POT POT 237 -5.379 7.325 62.470 1.00 2.00 IONS K +ATOM 78024 POT POT 238 -8.914 -24.929 25.110 1.00 2.00 IONS K +ATOM 78025 POT POT 239 -18.259 -24.619 35.335 1.00 2.00 IONS K +ATOM 78026 POT POT 240 20.836 -32.200 48.577 1.00 2.00 IONS K +ATOM 78027 POT POT 241 -21.566 -13.790 39.720 1.00 2.00 IONS K +ATOM 78028 POT POT 242 -33.594 1.687 49.709 1.00 2.00 IONS K +ATOM 78029 POT POT 243 9.151 17.813 -55.669 1.00 2.00 IONS K +ATOM 78030 POT POT 244 10.680 -36.853 -58.449 1.00 2.00 IONS K +ATOM 78031 POT POT 245 -28.752 -16.842 -38.967 1.00 2.00 IONS K +ATOM 78032 POT POT 246 39.076 -32.311 27.523 1.00 2.00 IONS K +ATOM 78033 POT POT 247 12.413 -7.845 -31.632 1.00 2.00 IONS K +ATOM 78034 POT POT 248 -8.945 -2.300 -61.486 1.00 2.00 IONS K +ATOM 78035 POT POT 249 -29.843 -4.361 52.918 1.00 2.00 IONS K +ATOM 78036 POT POT 250 -12.054 -2.487 -60.454 1.00 2.00 IONS K +ATOM 78037 POT POT 251 16.047 17.347 -64.959 1.00 2.00 IONS K +ATOM 78038 POT POT 252 -4.378 34.130 57.919 1.00 2.00 IONS K +ATOM 78039 POT POT 253 34.444 -1.292 -38.048 1.00 2.00 IONS K +ATOM 78040 POT POT 254 -22.302 2.433 -42.478 1.00 2.00 IONS K +ATOM 78041 POT POT 255 24.521 -29.072 34.896 1.00 2.00 IONS K +ATOM 78042 POT POT 256 32.976 -15.934 -64.042 1.00 2.00 IONS K +ATOM 78043 POT POT 257 -12.073 19.386 -33.225 1.00 2.00 IONS K +ATOM 78044 POT POT 258 -6.295 33.569 24.242 1.00 2.00 IONS K +ATOM 78045 POT POT 259 -7.404 9.518 50.030 1.00 2.00 IONS K +ATOM 78046 POT POT 260 -17.331 -25.859 -35.995 1.00 2.00 IONS K +ATOM 78047 POT POT 261 20.265 -9.943 -54.690 1.00 2.00 IONS K +ATOM 78048 POT POT 262 -13.041 -33.256 -32.449 1.00 2.00 IONS K +ATOM 78049 POT POT 263 -11.665 -31.178 45.718 1.00 2.00 IONS K +ATOM 78050 POT POT 264 -39.753 22.296 46.495 1.00 2.00 IONS K +ATOM 78051 POT POT 265 -30.543 10.134 28.218 1.00 2.00 IONS K +ATOM 78052 POT POT 266 -12.845 5.212 42.453 1.00 2.00 IONS K +ATOM 78053 POT POT 267 -0.135 31.048 23.437 1.00 2.00 IONS K +ATOM 78054 POT POT 268 -28.042 24.550 -51.359 1.00 2.00 IONS K +ATOM 78055 POT POT 269 -4.835 -39.597 -31.305 1.00 2.00 IONS K +ATOM 78056 POT POT 270 22.230 -12.637 57.352 1.00 2.00 IONS K +ATOM 78057 POT POT 271 -10.180 -34.153 -27.776 1.00 2.00 IONS K +ATOM 78058 POT POT 272 34.441 -19.172 25.934 1.00 2.00 IONS K +ATOM 78059 POT POT 273 -25.051 -1.289 45.922 1.00 2.00 IONS K +ATOM 78060 POT POT 274 -33.944 12.448 50.597 1.00 2.00 IONS K +ATOM 78061 POT POT 275 36.697 -37.583 -30.015 1.00 2.00 IONS K +ATOM 78062 POT POT 276 -11.209 -39.609 -59.617 1.00 2.00 IONS K +ATOM 78063 POT POT 277 -21.979 -5.604 -30.267 1.00 2.00 IONS K +ATOM 78064 POT POT 278 -37.936 25.724 24.619 1.00 2.00 IONS K +ATOM 78065 POT POT 279 18.716 28.877 47.352 1.00 2.00 IONS K +ATOM 78066 POT POT 280 25.800 16.963 -64.041 1.00 2.00 IONS K +ATOM 78067 POT POT 281 -8.065 32.986 -56.770 1.00 2.00 IONS K +ATOM 78068 POT POT 282 25.102 24.566 -26.250 1.00 2.00 IONS K +ATOM 78069 POT POT 283 25.483 36.244 -64.234 1.00 2.00 IONS K +ATOM 78070 POT POT 284 14.072 39.058 -53.835 1.00 2.00 IONS K +ATOM 78071 POT POT 285 -20.568 17.453 35.887 1.00 2.00 IONS K +ATOM 78072 POT POT 286 27.159 8.056 -46.290 1.00 2.00 IONS K +ATOM 78073 POT POT 287 5.324 32.580 -50.095 1.00 2.00 IONS K +ATOM 78074 POT POT 288 32.039 32.871 -58.317 1.00 2.00 IONS K +ATOM 78075 POT POT 289 13.638 17.762 -28.905 1.00 2.00 IONS K +ATOM 78076 POT POT 290 22.861 -19.790 -46.730 1.00 2.00 IONS K +ATOM 78077 POT POT 291 -7.872 -25.667 61.695 1.00 2.00 IONS K +ATOM 78078 POT POT 292 -19.970 0.060 59.138 1.00 2.00 IONS K +ATOM 78079 POT POT 293 -21.781 23.152 47.210 1.00 2.00 IONS K +ATOM 78080 POT POT 294 36.906 7.708 51.801 1.00 2.00 IONS K +ATOM 78081 POT POT 295 -13.188 -3.385 57.594 1.00 2.00 IONS K +ATOM 78082 POT POT 296 32.770 -0.777 -48.562 1.00 2.00 IONS K +ATOM 78083 POT POT 297 -7.489 -25.291 -26.473 1.00 2.00 IONS K +ATOM 78084 POT POT 298 2.574 18.948 35.543 1.00 2.00 IONS K +ATOM 78085 POT POT 299 8.355 10.135 47.839 1.00 2.00 IONS K +ATOM 78086 POT POT 300 29.949 25.883 -40.178 1.00 2.00 IONS K +ATOM 78087 POT POT 301 -7.557 -19.052 -51.104 1.00 2.00 IONS K +ATOM 78088 POT POT 302 1.944 -35.416 39.174 1.00 2.00 IONS K +ATOM 78089 POT POT 303 -39.490 17.123 49.704 1.00 2.00 IONS K +ATOM 78090 POT POT 304 -21.623 -8.143 57.237 1.00 2.00 IONS K +ATOM 78091 POT POT 305 -6.647 35.632 35.429 1.00 2.00 IONS K +ATOM 78092 POT POT 306 -1.382 18.237 46.434 1.00 2.00 IONS K +ATOM 78093 POT POT 307 -8.758 -4.324 38.778 1.00 2.00 IONS K +ATOM 78094 POT POT 308 17.052 -7.221 -34.468 1.00 2.00 IONS K +ATOM 78095 POT POT 309 -3.925 -23.719 -60.382 1.00 2.00 IONS K +ATOM 78096 POT POT 310 -6.158 12.067 -50.976 1.00 2.00 IONS K +ATOM 78097 POT POT 311 0.779 10.270 32.314 1.00 2.00 IONS K +ATOM 78098 POT POT 312 -34.048 -10.720 -33.435 1.00 2.00 IONS K +ATOM 78099 POT POT 313 5.270 -34.866 -46.389 1.00 2.00 IONS K +ATOM 78100 POT POT 314 25.994 -32.342 -60.245 1.00 2.00 IONS K +ATOM 78101 POT POT 315 30.237 -14.780 63.881 1.00 2.00 IONS K +ATOM 78102 POT POT 316 -31.500 14.144 -40.739 1.00 2.00 IONS K +ATOM 78103 POT POT 317 -23.427 -24.432 -60.863 1.00 2.00 IONS K +ATOM 78104 POT POT 318 34.036 -5.839 -33.623 1.00 2.00 IONS K +ATOM 78105 POT POT 319 -21.821 32.520 -42.588 1.00 2.00 IONS K +ATOM 78106 POT POT 320 -1.336 37.292 27.206 1.00 2.00 IONS K +ATOM 78107 POT POT 321 13.023 -9.966 63.748 1.00 2.00 IONS K +ATOM 78108 POT POT 322 -12.622 -35.883 -53.325 1.00 2.00 IONS K +ATOM 78109 POT POT 323 -6.182 -28.132 -56.540 1.00 2.00 IONS K +ATOM 78110 POT POT 324 9.594 -1.599 -63.503 1.00 2.00 IONS K +ATOM 78111 POT POT 325 19.192 -24.587 35.130 1.00 2.00 IONS K +ATOM 78112 POT POT 326 -37.243 -8.130 -40.602 1.00 2.00 IONS K +ATOM 78113 POT POT 327 40.040 -37.564 34.950 1.00 2.00 IONS K +ATOM 78114 CLA CLA 328 36.154 -5.545 32.264 1.00 2.00 IONSCl +ATOM 78115 CLA CLA 329 -28.127 9.797 55.278 1.00 2.00 IONSCl +ATOM 78116 CLA CLA 330 4.484 -9.445 -39.777 1.00 2.00 IONSCl +ATOM 78117 CLA CLA 331 -19.545 -30.480 51.626 1.00 2.00 IONSCl +ATOM 78118 CLA CLA 332 32.134 1.778 -64.583 1.00 2.00 IONSCl +ATOM 78119 CLA CLA 333 -28.261 -11.716 34.981 1.00 2.00 IONSCl +ATOM 78120 CLA CLA 334 5.596 -18.054 -47.336 1.00 2.00 IONSCl +ATOM 78121 CLA CLA 335 -29.602 -1.018 -30.097 1.00 2.00 IONSCl +ATOM 78122 CLA CLA 336 26.153 16.148 -40.895 1.00 2.00 IONSCl +ATOM 78123 CLA CLA 337 35.772 17.894 -41.394 1.00 2.00 IONSCl +ATOM 78124 CLA CLA 338 2.625 -39.485 -43.154 1.00 2.00 IONSCl +ATOM 78125 CLA CLA 339 38.183 38.499 -59.407 1.00 2.00 IONSCl +ATOM 78126 CLA CLA 340 -3.582 7.248 -58.740 1.00 2.00 IONSCl +ATOM 78127 CLA CLA 341 -6.171 14.852 -44.536 1.00 2.00 IONSCl +ATOM 78128 CLA CLA 342 0.218 0.112 -43.809 1.00 2.00 IONSCl +ATOM 78129 CLA CLA 343 23.997 -5.071 -28.249 1.00 2.00 IONSCl +ATOM 78130 CLA CLA 344 30.663 -28.340 -31.317 1.00 2.00 IONSCl +ATOM 78131 CLA CLA 345 -30.295 0.398 50.603 1.00 2.00 IONSCl +ATOM 78132 CLA CLA 346 -37.376 -2.082 63.004 1.00 2.00 IONSCl +ATOM 78133 CLA CLA 347 -10.551 39.627 27.649 1.00 2.00 IONSCl +ATOM 78134 CLA CLA 348 27.670 -13.241 -52.309 1.00 2.00 IONSCl +ATOM 78135 CLA CLA 349 -11.797 -33.898 58.027 1.00 2.00 IONSCl +ATOM 78136 CLA CLA 350 -36.190 29.529 38.222 1.00 2.00 IONSCl +ATOM 78137 CLA CLA 351 -19.318 21.758 54.827 1.00 2.00 IONSCl +ATOM 78138 CLA CLA 352 24.710 -6.000 -40.231 1.00 2.00 IONSCl +ATOM 78139 CLA CLA 353 -3.246 31.861 -36.688 1.00 2.00 IONSCl +ATOM 78140 CLA CLA 354 16.364 -31.922 -29.728 1.00 2.00 IONSCl +ATOM 78141 CLA CLA 355 -2.696 13.265 48.761 1.00 2.00 IONSCl +ATOM 78142 CLA CLA 356 39.022 -26.623 -16.500 1.00 2.00 IONSCl +ATOM 78143 CLA CLA 357 19.556 -15.032 -32.786 1.00 2.00 IONSCl +ATOM 78144 CLA CLA 358 -36.825 5.722 -42.274 1.00 2.00 IONSCl +ATOM 78145 CLA CLA 359 -22.395 34.230 55.454 1.00 2.00 IONSCl +ATOM 78146 CLA CLA 360 22.721 1.644 -43.507 1.00 2.00 IONSCl +ATOM 78147 CLA CLA 361 -31.440 24.048 24.601 1.00 2.00 IONSCl +ATOM 78148 CLA CLA 362 -6.844 37.311 59.645 1.00 2.00 IONSCl +ATOM 78149 CLA CLA 363 30.974 -10.040 64.361 1.00 2.00 IONSCl +ATOM 78150 CLA CLA 364 32.921 30.398 28.946 1.00 2.00 IONSCl +ATOM 78151 CLA CLA 365 -21.364 35.515 28.892 1.00 2.00 IONSCl +ATOM 78152 CLA CLA 366 2.510 -12.311 37.131 1.00 2.00 IONSCl +ATOM 78153 CLA CLA 367 -25.458 13.848 -43.672 1.00 2.00 IONSCl +ATOM 78154 CLA CLA 368 19.928 3.540 -63.135 1.00 2.00 IONSCl +ATOM 78155 CLA CLA 369 31.905 15.381 59.036 1.00 2.00 IONSCl +ATOM 78156 CLA CLA 370 40.741 -14.812 52.691 1.00 2.00 IONSCl +ATOM 78157 CLA CLA 371 36.103 -0.633 -40.311 1.00 2.00 IONSCl +ATOM 78158 CLA CLA 372 -20.204 -16.451 -55.499 1.00 2.00 IONSCl +ATOM 78159 CLA CLA 373 20.021 21.539 39.607 1.00 2.00 IONSCl +ATOM 78160 CLA CLA 374 -29.377 5.708 27.091 1.00 2.00 IONSCl +ATOM 78161 CLA CLA 375 9.142 2.156 45.950 1.00 2.00 IONSCl +ATOM 78162 CLA CLA 376 3.419 -30.056 55.255 1.00 2.00 IONSCl +ATOM 78163 CLA CLA 377 26.120 37.348 50.501 1.00 2.00 IONSCl +ATOM 78164 CLA CLA 378 -5.143 -32.127 54.012 1.00 2.00 IONSCl +ATOM 78165 CLA CLA 379 -34.475 -28.760 36.509 1.00 2.00 IONSCl +ATOM 78166 CLA CLA 380 -38.758 -24.544 39.554 1.00 2.00 IONSCl +ATOM 78167 CLA CLA 381 24.710 7.266 63.194 1.00 2.00 IONSCl +ATOM 78168 CLA CLA 382 -5.750 -12.207 -64.556 1.00 2.00 IONSCl +ATOM 78169 CLA CLA 383 -13.413 12.584 -50.473 1.00 2.00 IONSCl +ATOM 78170 CLA CLA 384 6.137 -32.043 45.414 1.00 2.00 IONSCl +ATOM 78171 CLA CLA 385 39.435 -25.968 -54.303 1.00 2.00 IONSCl +ATOM 78172 CLA CLA 386 -25.466 10.943 -31.618 1.00 2.00 IONSCl +ATOM 78173 CLA CLA 387 5.992 19.338 31.672 1.00 2.00 IONSCl +ATOM 78174 CLA CLA 388 -37.919 -12.453 62.094 1.00 2.00 IONSCl +ATOM 78175 CLA CLA 389 5.902 7.980 -57.996 1.00 2.00 IONSCl +ATOM 78176 CLA CLA 390 16.924 -22.905 -24.746 1.00 2.00 IONSCl +ATOM 78177 CLA CLA 391 -10.830 24.851 -60.185 1.00 2.00 IONSCl +ATOM 78178 CLA CLA 392 11.515 -22.799 56.145 1.00 2.00 IONSCl +ATOM 78179 CLA CLA 393 -26.508 19.857 -50.435 1.00 2.00 IONSCl +ATOM 78180 CLA CLA 394 31.898 -13.992 -45.938 1.00 2.00 IONSCl +ATOM 78181 CLA CLA 395 -12.484 -19.477 -59.000 1.00 2.00 IONSCl +ATOM 78182 CLA CLA 396 12.325 -19.339 -34.016 1.00 2.00 IONSCl +ATOM 78183 CLA CLA 397 23.388 24.455 -44.837 1.00 2.00 IONSCl +ATOM 78184 CLA CLA 398 35.464 35.650 54.783 1.00 2.00 IONSCl +ATOM 78185 CLA CLA 399 -0.644 -23.527 40.421 1.00 2.00 IONSCl +ATOM 78186 CLA CLA 400 24.689 -15.113 -59.821 1.00 2.00 IONSCl +ATOM 78187 CLA CLA 401 -29.254 -16.845 -41.657 1.00 2.00 IONSCl +ATOM 78188 CLA CLA 402 -21.356 22.251 -28.853 1.00 2.00 IONSCl +ATOM 78189 CLA CLA 403 -10.119 -35.898 27.801 1.00 2.00 IONSCl +ATOM 78190 CLA CLA 404 11.244 21.188 -50.005 1.00 2.00 IONSCl +ATOM 78191 CLA CLA 405 38.467 16.175 -63.496 1.00 2.00 IONSCl +ATOM 78192 CLA CLA 406 39.221 35.024 42.874 1.00 2.00 IONSCl +ATOM 78193 CLA CLA 407 15.661 34.445 -31.308 1.00 2.00 IONSCl +ATOM 78194 CLA CLA 408 -8.146 9.457 46.076 1.00 2.00 IONSCl +ATOM 78195 CLA CLA 409 31.775 36.081 26.030 1.00 2.00 IONSCl +ATOM 78196 CLA CLA 410 -5.624 24.591 -37.233 1.00 2.00 IONSCl +ATOM 78197 CLA CLA 411 -31.580 -17.171 -52.307 1.00 2.00 IONSCl +ATOM 78198 CLA CLA 412 31.181 -26.135 37.257 1.00 2.00 IONSCl +ATOM 78199 CLA CLA 413 0.819 -38.580 -55.174 1.00 2.00 IONSCl +ATOM 78200 CLA CLA 414 28.460 -22.851 -60.946 1.00 2.00 IONSCl +ATOM 78201 CLA CLA 415 12.317 13.115 48.049 1.00 2.00 IONSCl +ATOM 78202 CLA CLA 416 30.154 -14.101 26.593 1.00 2.00 IONSCl +ATOM 78203 CLA CLA 417 -6.017 -25.037 45.194 1.00 2.00 IONSCl +ATOM 78204 CLA CLA 418 -38.556 29.218 -39.316 1.00 2.00 IONSCl +ATOM 78205 CLA CLA 419 -1.173 12.128 34.872 1.00 2.00 IONSCl +ATOM 78206 CLA CLA 420 -18.821 -21.194 63.117 1.00 2.00 IONSCl +ATOM 78207 CLA CLA 421 25.116 25.746 48.645 1.00 2.00 IONSCl +ATOM 78208 CLA CLA 422 -4.561 9.829 -46.631 1.00 2.00 IONSCl +ATOM 78209 CLA CLA 423 28.886 24.985 -48.213 1.00 2.00 IONSCl +ATOM 78210 CLA CLA 424 -16.019 25.977 -35.457 1.00 2.00 IONSCl +ATOM 78211 CLA CLA 425 -25.581 17.586 36.175 1.00 2.00 IONSCl +ATOM 78212 CLA CLA 426 11.402 10.248 -50.156 1.00 2.00 IONSCl +ATOM 78213 CLA CLA 427 29.132 23.385 55.510 1.00 2.00 IONSCl +ATOM 78214 CLA CLA 428 22.152 15.924 47.048 1.00 2.00 IONSCl +ATOM 78215 CLA CLA 429 30.968 36.707 45.429 1.00 2.00 IONSCl +ATOM 78216 CLA CLA 430 20.431 -13.514 47.355 1.00 2.00 IONSCl +ATOM 78217 CLA CLA 431 21.907 -26.365 -49.007 1.00 2.00 IONSCl +ATOM 78218 CLA CLA 432 28.522 17.139 -55.893 1.00 2.00 IONSCl +ATOM 78219 CLA CLA 433 27.004 -18.019 61.661 1.00 2.00 IONSCl +ATOM 78220 CLA CLA 434 -35.181 6.388 37.917 1.00 2.00 IONSCl +ATOM 78221 CLA CLA 435 1.356 -23.416 -36.605 1.00 2.00 IONSCl +ATOM 78222 CLA CLA 436 9.261 -19.473 -60.302 1.00 2.00 IONSCl +ATOM 78223 CLA CLA 437 -22.205 -1.684 42.860 1.00 2.00 IONSCl +ATOM 78224 CLA CLA 438 -21.038 -6.710 -44.648 1.00 2.00 IONSCl +ATOM 78225 CLA CLA 439 -21.544 1.256 -64.685 1.00 2.00 IONSCl +ATOM 78226 CLA CLA 440 -7.160 30.698 -31.845 1.00 2.00 IONSCl +ATOM 78227 CLA CLA 441 -27.048 -24.814 63.278 1.00 2.00 IONSCl +ATOM 78228 CLA CLA 442 39.242 -29.982 -47.363 1.00 2.00 IONSCl +ATOM 78229 CLA CLA 443 -5.471 -29.423 -60.780 1.00 2.00 IONSCl +ATOM 78230 CLA CLA 444 26.593 -38.790 -28.310 1.00 2.00 IONSCl +ATOM 78231 CLA CLA 445 24.045 15.575 50.854 1.00 2.00 IONSCl +ATOM 78232 CLA CLA 446 -25.391 -25.774 -51.644 1.00 2.00 IONSCl +ATOM 78233 CLA CLA 447 21.661 31.384 -44.128 1.00 2.00 IONSCl +ATOM 78234 CLA CLA 448 38.252 27.469 -22.678 1.00 2.00 IONSCl +ATOM 78235 CLA CLA 449 34.208 -8.631 -47.268 1.00 2.00 IONSCl +ATOM 78236 CLA CLA 450 2.644 -30.837 39.069 1.00 2.00 IONSCl +ATOM 78237 CLA CLA 451 -38.105 -36.612 65.538 1.00 2.00 IONSCl +ATOM 78238 CLA CLA 452 5.456 -5.175 63.276 1.00 2.00 IONSCl +ATOM 78239 CLA CLA 453 34.491 -28.903 -40.606 1.00 2.00 IONSCl +ATOM 78240 CLA CLA 454 -35.654 33.876 42.066 1.00 2.00 IONSCl +ATOM 78241 CLA CLA 455 -22.556 24.820 -52.392 1.00 2.00 IONSCl +ATOM 78242 CLA CLA 456 26.429 -17.289 -43.508 1.00 2.00 IONSCl +ATOM 78243 CLA CLA 457 10.661 -24.885 -64.269 1.00 2.00 IONSCl +ATOM 78244 CLA CLA 458 40.467 17.104 -39.261 1.00 2.00 IONSCl +ATOM 78245 CLA CLA 459 36.994 -31.247 24.123 1.00 2.00 IONSCl +ATOM 78246 CLA CLA 460 -25.785 -17.720 -26.258 1.00 2.00 IONSCl +ATOM 78247 CLA CLA 461 -34.945 -38.240 36.092 1.00 2.00 IONSCl +ATOM 78248 CLA CLA 462 7.879 -15.117 -45.411 1.00 2.00 IONSCl +ATOM 78249 CLA CLA 463 17.599 -25.468 53.612 1.00 2.00 IONSCl +ATOM 78250 CLA CLA 464 1.207 -2.030 -36.857 1.00 2.00 IONSCl +ATOM 78251 CLA CLA 465 -8.098 4.202 55.553 1.00 2.00 IONSCl +ATOM 78252 CLA CLA 466 -9.269 17.504 -26.748 1.00 2.00 IONSCl +ATOM 78253 CLA CLA 467 38.607 16.451 24.364 1.00 2.00 IONSCl +ATOM 78254 CLA CLA 468 -25.816 30.069 52.554 1.00 2.00 IONSCl +ATOM 78255 CLA CLA 469 39.507 -33.217 -59.148 1.00 2.00 IONSCl +ATOM 78256 CLA CLA 470 26.245 -26.174 31.455 1.00 2.00 IONSCl +ATOM 78257 CLA CLA 471 10.789 -33.988 -54.653 1.00 2.00 IONSCl +ATOM 78258 CLA CLA 472 12.253 -37.622 36.629 1.00 2.00 IONSCl +ATOM 78259 CLA CLA 473 -38.093 38.717 26.852 1.00 2.00 IONSCl +ATOM 78260 CLA CLA 474 -32.023 35.838 -44.800 1.00 2.00 IONSCl +ATOM 78261 CLA CLA 475 12.718 10.278 37.189 1.00 2.00 IONSCl +ATOM 78262 CLA CLA 476 -38.094 24.222 -63.789 1.00 2.00 IONSCl +ATOM 78263 CLA CLA 477 27.724 -6.216 48.526 1.00 2.00 IONSCl +ATOM 78264 CLA CLA 478 23.394 -1.675 61.693 1.00 2.00 IONSCl +ATOM 78265 CLA CLA 479 2.748 25.498 55.915 1.00 2.00 IONSCl +ATOM 78266 CLA CLA 480 -20.488 -38.879 47.466 1.00 2.00 IONSCl +ATOM 78267 CLA CLA 481 -30.071 21.415 -26.143 1.00 2.00 IONSCl +ATOM 78268 CLA CLA 482 -6.848 -0.261 -52.808 1.00 2.00 IONSCl +ATOM 78269 CLA CLA 483 -33.470 12.901 -59.290 1.00 2.00 IONSCl +ATOM 78270 CLA CLA 484 -14.483 -39.469 61.699 1.00 2.00 IONSCl +ATOM 78271 CLA CLA 485 -29.177 2.091 -24.253 1.00 2.00 IONSCl +ATOM 78272 CLA CLA 486 -34.546 28.913 59.413 1.00 2.00 IONSCl +ATOM 78273 CLA CLA 487 17.262 16.769 54.279 1.00 2.00 IONSCl +ATOM 78274 CLA CLA 488 -30.995 -0.684 41.528 1.00 2.00 IONSCl +ATOM 78275 CLA CLA 489 35.114 11.754 -30.249 1.00 2.00 IONSCl +ATOM 78276 CLA CLA 490 31.533 -9.846 -31.570 1.00 2.00 IONSCl +ATOM 78277 CLA CLA 491 28.047 15.821 26.489 1.00 2.00 IONSCl +ATOM 78278 CLA CLA 492 -34.438 -38.798 54.536 1.00 2.00 IONSCl +ATOM 78279 CLA CLA 493 -40.115 23.906 28.400 1.00 2.00 IONSCl +ATOM 78280 CLA CLA 494 -1.309 38.915 -55.838 1.00 2.00 IONSCl +ATOM 78281 CLA CLA 495 40.750 1.194 -29.217 1.00 2.00 IONSCl +ATOM 78282 CLA CLA 496 9.345 17.487 24.078 1.00 2.00 IONSCl +ATOM 78283 CLA CLA 497 -30.501 -14.953 27.575 1.00 2.00 IONSCl +ATOM 78284 CLA CLA 498 -4.239 -15.289 -49.583 1.00 2.00 IONSCl +ATOM 78285 CLA CLA 499 -30.957 -7.702 -43.646 1.00 2.00 IONSCl +ATOM 78286 CLA CLA 500 0.356 4.848 42.908 1.00 2.00 IONSCl +ATOM 78287 CLA CLA 501 38.460 30.372 -26.206 1.00 2.00 IONSCl +ATOM 78288 CLA CLA 502 -31.309 5.875 31.310 1.00 2.00 IONSCl +ATOM 78289 CLA CLA 503 -21.530 -38.558 -39.085 1.00 2.00 IONSCl +ATOM 78290 CLA CLA 504 -37.999 -36.394 25.413 1.00 2.00 IONSCl +ATOM 78291 CLA CLA 505 -20.839 -24.884 51.991 1.00 2.00 IONSCl +ATOM 78292 CLA CLA 506 -5.822 0.540 -64.448 1.00 2.00 IONSCl +ATOM 78293 CLA CLA 507 -11.647 32.334 47.772 1.00 2.00 IONSCl +ATOM 78294 CLA CLA 508 34.033 -0.311 42.551 1.00 2.00 IONSCl +ATOM 78295 CLA CLA 509 -31.896 13.861 -46.773 1.00 2.00 IONSCl +ATOM 78296 CLA CLA 510 -16.910 -31.885 60.582 1.00 2.00 IONSCl +ATOM 78297 CLA CLA 511 -32.154 19.328 -32.057 1.00 2.00 IONSCl +ATOM 78298 CLA CLA 512 -27.227 38.483 35.239 1.00 2.00 IONSCl +ATOM 78299 CLA CLA 513 -12.607 -22.653 -48.660 1.00 2.00 IONSCl +ATOM 78300 CLA CLA 514 28.532 36.144 -27.151 1.00 2.00 IONSCl +ATOM 78301 CLA CLA 515 36.448 29.238 -36.422 1.00 2.00 IONSCl +ATOM 78302 CLA CLA 516 -5.913 30.276 41.147 1.00 2.00 IONSCl +ATOM 78303 CLA CLA 517 -15.643 24.247 24.017 1.00 2.00 IONSCl +ATOM 78304 CLA CLA 518 5.930 -23.052 -28.997 1.00 2.00 IONSCl +ATOM 78305 CLA CLA 519 -28.724 -34.092 22.980 1.00 2.00 IONSCl +ATOM 78306 CLA CLA 520 5.310 0.515 64.778 1.00 2.00 IONSCl +ATOM 78307 CLA CLA 521 -16.388 -37.674 -33.087 1.00 2.00 IONSCl +ATOM 78308 CLA CLA 522 -31.715 -34.480 -27.683 1.00 2.00 IONSCl +ATOM 78309 CLA CLA 523 8.286 32.343 33.883 1.00 2.00 IONSCl +ATOM 78310 CLA CLA 524 -33.752 26.943 -33.215 1.00 2.00 IONSCl +ATOM 78311 CLA CLA 525 -15.097 -38.775 -46.964 1.00 2.00 IONSCl +ATOM 78312 CLA CLA 526 34.703 0.664 -29.919 1.00 2.00 IONSCl +ATOM 78313 CLA CLA 527 19.904 10.345 57.822 1.00 2.00 IONSCl +ATOM 78314 CLA CLA 528 38.436 11.632 -56.035 1.00 2.00 IONSCl +ATOM 78315 CLA CLA 529 20.053 -35.458 60.218 1.00 2.00 IONSCl +ATOM 78316 CLA CLA 530 -17.473 -32.195 -51.198 1.00 2.00 IONSCl +ATOM 78317 CLA CLA 531 38.934 10.105 39.290 1.00 2.00 IONSCl +ATOM 78318 CLA CLA 532 -11.598 16.202 -30.055 1.00 2.00 IONSCl +ATOM 78319 CLA CLA 533 17.136 -17.007 57.965 1.00 2.00 IONSCl +ATOM 78320 CLA CLA 534 -36.051 -3.042 -32.580 1.00 2.00 IONSCl +ATOM 78321 CLA CLA 535 0.595 -4.881 54.115 1.00 2.00 IONSCl +ATOM 78322 CLA CLA 536 -12.269 -19.390 49.862 1.00 2.00 IONSCl +ATOM 78323 CLA CLA 537 6.915 26.321 -47.828 1.00 2.00 IONSCl +ATOM 78324 CLA CLA 538 -25.104 -12.505 -53.806 1.00 2.00 IONSCl +ATOM 78325 CLA CLA 539 -1.352 27.721 -41.953 1.00 2.00 IONSCl +ATOM 78326 CLA CLA 540 15.812 5.735 -29.656 1.00 2.00 IONSCl +ATOM 78327 CLA CLA 541 -23.286 -21.611 -55.111 1.00 2.00 IONSCl +ATOM 78328 CLA CLA 542 35.979 39.800 25.651 1.00 2.00 IONSCl +ATOM 78329 CLA CLA 543 28.241 -24.424 59.187 1.00 2.00 IONSCl +ATOM 78330 CLA CLA 544 17.683 18.953 57.735 1.00 2.00 IONSCl +ATOM 78331 CLA CLA 545 -1.327 18.475 -41.120 1.00 2.00 IONSCl +ATOM 78332 CLA CLA 546 5.446 5.723 -62.672 1.00 2.00 IONSCl +ATOM 78333 CLA CLA 547 -35.425 -31.163 -48.168 1.00 2.00 IONSCl +ATOM 78334 CLA CLA 548 3.137 17.073 -63.202 1.00 2.00 IONSCl +ATOM 78335 CLA CLA 549 -13.300 5.469 -56.067 1.00 2.00 IONSCl +ATOM 78336 CLA CLA 550 28.938 -6.339 -47.086 1.00 2.00 IONSCl +ATOM 78337 CLA CLA 551 35.066 -16.303 57.927 1.00 2.00 IONSCl +ATOM 78338 CLA CLA 552 -13.491 14.437 65.415 1.00 2.00 IONSCl +ATOM 78339 CLA CLA 553 31.404 -0.077 36.280 1.00 2.00 IONSCl +ATOM 78340 CLA CLA 554 -9.172 -39.258 44.180 1.00 2.00 IONSCl +ATOM 78341 CLA CLA 555 15.525 -8.117 32.991 1.00 2.00 IONSCl +ATOM 78342 CLA CLA 556 -34.304 34.473 48.480 1.00 2.00 IONSCl +ATOM 78343 CLA CLA 557 28.347 -0.806 -27.149 1.00 2.00 IONSCl +ATOM 78344 CLA CLA 558 27.712 -14.276 -39.032 1.00 2.00 IONSCl +ATOM 78345 CLA CLA 559 8.612 -24.258 -56.603 1.00 2.00 IONSCl +ATOM 78346 CLA CLA 560 29.112 17.169 -27.226 1.00 2.00 IONSCl +ATOM 78347 CLA CLA 561 -29.991 -10.648 65.816 1.00 2.00 IONSCl +ATOM 78348 CLA CLA 562 36.591 -30.476 44.411 1.00 2.00 IONSCl +ATOM 78349 CLA CLA 563 -32.021 5.601 -36.650 1.00 2.00 IONSCl +ATOM 78350 CLA CLA 564 11.009 -4.237 -38.350 1.00 2.00 IONSCl +ATOM 78351 CLA CLA 565 9.814 -9.791 60.982 1.00 2.00 IONSCl +ATOM 78352 CLA CLA 566 20.658 10.031 -43.687 1.00 2.00 IONSCl +ATOM 78353 CLA CLA 567 31.091 2.405 -36.871 1.00 2.00 IONSCl +ATOM 78354 CLA CLA 568 6.785 -3.764 28.689 1.00 2.00 IONSCl +ATOM 78355 CLA CLA 569 -11.354 -6.802 49.931 1.00 2.00 IONSCl +ATOM 78356 CLA CLA 570 -33.030 24.532 51.507 1.00 2.00 IONSCl +ATOM 78357 CLA CLA 571 34.370 36.575 -24.663 1.00 2.00 IONSCl +ATOM 78358 CLA CLA 572 -34.277 7.131 -49.391 1.00 2.00 IONSCl +ATOM 78359 CLA CLA 573 13.270 -4.627 -46.692 1.00 2.00 IONSCl +ATOM 78360 CLA CLA 574 8.538 -39.050 -55.572 1.00 2.00 IONSCl +ATOM 78361 CLA CLA 575 20.079 -25.508 -41.401 1.00 2.00 IONSCl +ATOM 78362 CLA CLA 576 -30.563 -30.514 55.175 1.00 2.00 IONSCl +ATOM 78363 CLA CLA 577 -7.124 20.717 62.252 1.00 2.00 IONSCl +ATOM 78364 CLA CLA 578 36.379 2.400 38.956 1.00 2.00 IONSCl +ATOM 78365 CLA CLA 579 -35.206 -34.997 62.319 1.00 2.00 IONSCl +ATOM 78366 CLA CLA 580 -39.153 -26.892 -50.474 1.00 2.00 IONSCl +ATOM 78367 CLA CLA 581 -30.724 38.375 -33.410 1.00 2.00 IONSCl +ATOM 78368 CLA CLA 582 -26.245 -24.658 51.853 1.00 2.00 IONSCl +ATOM 78369 CLA CLA 583 26.461 11.017 -40.931 1.00 2.00 IONSCl +ATOM 78370 CLA CLA 584 27.732 -6.498 28.736 1.00 2.00 IONSCl +ATOM 78371 CLA CLA 585 -34.574 -10.911 -50.374 1.00 2.00 IONSCl +ATOM 78372 CLA CLA 586 -14.503 -17.555 -57.014 1.00 2.00 IONSCl +ATOM 78373 CLA CLA 587 -31.892 -36.842 64.458 1.00 2.00 IONSCl +ATOM 78374 CLA CLA 588 17.581 -3.598 -54.842 1.00 2.00 IONSCl +ATOM 78375 CLA CLA 589 38.293 25.493 26.064 1.00 2.00 IONSCl +ATOM 78376 CLA CLA 590 -0.019 25.014 25.504 1.00 2.00 IONSCl +ATOM 78377 CLA CLA 591 30.667 18.854 -61.181 1.00 2.00 IONSCl +ATOM 78378 CLA CLA 592 -13.804 3.371 -59.889 1.00 2.00 IONSCl +ATOM 78379 CLA CLA 593 -0.536 -27.791 48.495 1.00 2.00 IONSCl +ATOM 78380 CLA CLA 594 25.579 29.955 -62.320 1.00 2.00 IONSCl +ATOM 78381 CLA CLA 595 -39.578 -4.754 51.424 1.00 2.00 IONSCl +ATOM 78382 CLA CLA 596 14.030 -16.607 -60.239 1.00 2.00 IONSCl +ATOM 78383 CLA CLA 597 -3.400 3.731 -40.577 1.00 2.00 IONSCl +ATOM 78384 CLA CLA 598 40.105 -5.760 -51.878 1.00 2.00 IONSCl +ATOM 78385 CLA CLA 599 -10.810 -19.158 31.810 1.00 2.00 IONSCl +ATOM 78386 CLA CLA 600 25.875 9.834 -59.506 1.00 2.00 IONSCl +ATOM 78387 CLA CLA 601 21.786 -29.090 -44.950 1.00 2.00 IONSCl +ATOM 78388 CLA CLA 602 -2.351 2.613 -66.449 1.00 2.00 IONSCl +ATOM 78389 CLA CLA 603 7.471 -7.098 32.679 1.00 2.00 IONSCl +ATOM 78390 CLA CLA 604 26.008 8.739 28.423 1.00 2.00 IONSCl +ATOM 78391 CLA CLA 605 -39.373 -1.490 57.421 1.00 2.00 IONSCl +ATOM 78392 CLA CLA 606 1.394 12.805 -63.562 1.00 2.00 IONSCl +ATOM 78393 CLA CLA 607 4.006 17.173 -29.330 1.00 2.00 IONSCl +ATOM 78394 CLA CLA 608 25.008 20.944 -52.608 1.00 2.00 IONSCl +ATOM 78395 CLA CLA 609 -22.908 -0.033 52.170 1.00 2.00 IONSCl +ATOM 78396 CLA CLA 610 -33.219 34.821 -40.227 1.00 2.00 IONSCl +ATOM 78397 CLA CLA 611 37.947 -0.088 31.958 1.00 2.00 IONSCl +ATOM 78398 CLA CLA 612 32.678 -6.935 37.395 1.00 2.00 IONSCl +ATOM 78399 CLA CLA 613 -9.029 -19.314 -41.708 1.00 2.00 IONSCl +ATOM 78400 CLA CLA 614 -34.677 -24.399 41.022 1.00 2.00 IONSCl +ATOM 78401 CLA CLA 615 2.054 -30.685 -28.838 1.00 2.00 IONSCl +ATOM 78402 CLA CLA 616 35.127 -23.856 -56.633 1.00 2.00 IONSCl +ATOM 78403 CLA CLA 617 -2.108 -21.089 55.012 1.00 2.00 IONSCl +ATOM 78404 CLA CLA 618 38.420 -19.003 42.517 1.00 2.00 IONSCl +ATOM 78405 CLA CLA 619 -28.635 20.518 -58.970 1.00 2.00 IONSCl +ATOM 78406 CLA CLA 620 -38.494 -11.657 -54.453 1.00 2.00 IONSCl +ATOM 78407 CLA CLA 621 -31.395 -7.664 44.117 1.00 2.00 IONSCl +ATOM 78408 CLA CLA 622 -26.498 -34.217 51.893 1.00 2.00 IONSCl +ATOM 78409 CLA CLA 623 -8.384 -12.775 -47.897 1.00 2.00 IONSCl +ATOM 78410 CLA CLA 624 -23.187 -3.796 -40.035 1.00 2.00 IONSCl +ATOM 78411 CLA CLA 625 -11.947 -10.211 33.505 1.00 2.00 IONSCl +ATOM 78412 CLA CLA 626 16.676 -38.261 49.307 1.00 2.00 IONSCl +ATOM 78413 CLA CLA 627 36.933 23.359 35.886 1.00 2.00 IONSCl +ATOM 78414 CLA CLA 628 8.302 -16.794 29.899 1.00 2.00 IONSCl +ATOM 78415 CLA CLA 629 26.963 29.741 28.677 1.00 2.00 IONSCl +ATOM 78416 CLA CLA 630 23.209 39.398 25.592 1.00 2.00 IONSCl +ATOM 78417 CLA CLA 631 -0.039 -32.661 -45.020 1.00 2.00 IONSCl +ATOM 78418 CLA CLA 632 -20.672 27.853 59.980 1.00 2.00 IONSCl +ATOM 78419 CLA CLA 633 14.554 32.125 64.103 1.00 2.00 IONSCl +ATOM 78420 CLA CLA 634 15.224 10.234 -65.568 1.00 2.00 IONSCl +ATOM 78421 CLA CLA 635 29.819 18.350 41.152 1.00 2.00 IONSCl +ATOM 78422 CLA CLA 636 -30.937 -30.005 -60.027 1.00 2.00 IONSCl +ATOM 78423 CLA CLA 637 32.411 -11.618 43.317 1.00 2.00 IONSCl +ATOM 78424 CLA CLA 638 -17.053 30.690 -63.495 1.00 2.00 IONSCl +ATOM 78425 CLA CLA 639 10.298 1.830 -39.390 1.00 2.00 IONSCl +ATOM 78426 CLA CLA 640 -31.192 -28.573 40.038 1.00 2.00 IONSCl +ATOM 78427 CLA CLA 641 -12.797 31.658 -42.915 1.00 2.00 IONSCl +ATOM 78428 CLA CLA 642 -39.784 -22.116 53.725 1.00 2.00 IONSCl +ATOM 78429 CLA CLA 643 1.226 -1.104 62.037 1.00 2.00 IONSCl +ATOM 78430 CLA CLA 644 -22.483 20.762 43.873 1.00 2.00 IONSCl +ATOM 78431 CLA CLA 645 -14.346 23.276 -49.830 1.00 2.00 IONSCl +ATOM 78432 CLA CLA 646 2.303 7.152 39.883 1.00 2.00 IONSCl +ATOM 78433 CLA CLA 647 -3.268 -27.146 64.113 1.00 2.00 IONSCl +ATOM 78434 CLA CLA 648 21.149 -37.671 37.556 1.00 2.00 IONSCl +ATOM 78435 CLA CLA 649 17.836 -24.138 -29.446 1.00 2.00 IONSCl +ATOM 78436 CLA CLA 650 19.800 37.508 42.987 1.00 2.00 IONSCl +ATOM 78437 CLA CLA 651 -4.083 5.125 46.664 1.00 2.00 IONSCl +ATOM 78438 CLA CLA 652 -30.683 -6.159 -38.858 1.00 2.00 IONSCl +ATOM 78439 CLA CLA 653 25.677 11.257 -47.056 1.00 2.00 IONSCl +ATOM 78440 CLA CLA 654 -38.621 -19.528 -29.503 1.00 2.00 IONSCl +ATOM 78441 CLA CLA 655 -11.165 12.173 59.546 1.00 2.00 IONSCl +ATOM 78442 CLA CLA 656 40.545 17.911 -21.605 1.00 2.00 IONSCl +ATOM 78443 CLA CLA 657 36.804 -21.683 38.827 1.00 2.00 IONSCl +ATOM 78444 CLA CLA 658 -17.362 -16.070 -62.967 1.00 2.00 IONSCl +ATOM 78445 CLA CLA 659 1.110 -35.279 59.261 1.00 2.00 IONSCl +ATOM 78446 CLA CLA 660 7.458 -12.926 -59.972 1.00 2.00 IONSCl +ATOM 78447 CLA CLA 661 -27.116 37.264 64.174 1.00 2.00 IONSCl +ATOM 78448 CLA CLA 662 7.897 -32.129 -41.384 1.00 2.00 IONSCl +ATOM 78449 CLA CLA 663 18.613 -17.982 -63.862 1.00 2.00 IONSCl +ATOM 78450 CLA CLA 664 3.852 -40.466 55.673 1.00 2.00 IONSCl +ATOM 78451 CLA CLA 665 -38.676 -13.734 -60.438 1.00 2.00 IONSCl +ATOM 78452 CLA CLA 666 15.119 -0.778 -42.795 1.00 2.00 IONSCl +TER diff --git a/test/input/Systems/K_CHANNEL_TIP3/Base/step5_input.psf b/test/input/Systems/K_CHANNEL_TIP3/Base/step5_input.psf new file mode 100644 index 000000000..9693af21b --- /dev/null +++ b/test/input/Systems/K_CHANNEL_TIP3/Base/step5_input.psf @@ -0,0 +1,160959 @@ +PSF EXT CMAP XPLOR + + 2 !NTITLE +* GENERATED BY CHARMM-GUI FF-Converter +* DATE: 09/29/21 13:57:29 + + 78452 !NATOM + 1 PROC 22 SER N NH3 -0.300000 14.0070 0 + 2 PROC 22 SER HT1 HC 0.330000 1.00800 0 + 3 PROC 22 SER HT2 HC 0.330000 1.00800 0 + 4 PROC 22 SER HT3 HC 0.330000 1.00800 0 + 5 PROC 22 SER CA CT1 0.210000 12.0110 0 + 6 PROC 22 SER HA HB1 0.100000 1.00800 0 + 7 PROC 22 SER CB CT2 0.500000E-01 12.0110 0 + 8 PROC 22 SER HB1 HA2 0.900000E-01 1.00800 0 + 9 PROC 22 SER HB2 HA2 0.900000E-01 1.00800 0 + 10 PROC 22 SER OG OH1 -0.660000 15.9990 0 + 11 PROC 22 SER HG1 H 0.430000 1.00800 0 + 12 PROC 22 SER C C 0.510000 12.0110 0 + 13 PROC 22 SER O O -0.510000 15.9990 0 + 14 PROC 23 ALA N NH1 -0.470000 14.0070 0 + 15 PROC 23 ALA HN H 0.310000 1.00800 0 + 16 PROC 23 ALA CA CT1 0.700000E-01 12.0110 0 + 17 PROC 23 ALA HA HB1 0.900000E-01 1.00800 0 + 18 PROC 23 ALA CB CT3 -0.270000 12.0110 0 + 19 PROC 23 ALA HB1 HA3 0.900000E-01 1.00800 0 + 20 PROC 23 ALA HB2 HA3 0.900000E-01 1.00800 0 + 21 PROC 23 ALA HB3 HA3 0.900000E-01 1.00800 0 + 22 PROC 23 ALA C C 0.510000 12.0110 0 + 23 PROC 23 ALA O O -0.510000 15.9990 0 + 24 PROC 24 LEU N NH1 -0.470000 14.0070 0 + 25 PROC 24 LEU HN H 0.310000 1.00800 0 + 26 PROC 24 LEU CA CT1 0.700000E-01 12.0110 0 + 27 PROC 24 LEU HA HB1 0.900000E-01 1.00800 0 + 28 PROC 24 LEU CB CT2 -0.180000 12.0110 0 + 29 PROC 24 LEU HB1 HA2 0.900000E-01 1.00800 0 + 30 PROC 24 LEU HB2 HA2 0.900000E-01 1.00800 0 + 31 PROC 24 LEU CG CT1 -0.900000E-01 12.0110 0 + 32 PROC 24 LEU HG HA1 0.900000E-01 1.00800 0 + 33 PROC 24 LEU CD1 CT3 -0.270000 12.0110 0 + 34 PROC 24 LEU HD11 HA3 0.900000E-01 1.00800 0 + 35 PROC 24 LEU HD12 HA3 0.900000E-01 1.00800 0 + 36 PROC 24 LEU HD13 HA3 0.900000E-01 1.00800 0 + 37 PROC 24 LEU CD2 CT3 -0.270000 12.0110 0 + 38 PROC 24 LEU HD21 HA3 0.900000E-01 1.00800 0 + 39 PROC 24 LEU HD22 HA3 0.900000E-01 1.00800 0 + 40 PROC 24 LEU HD23 HA3 0.900000E-01 1.00800 0 + 41 PROC 24 LEU C C 0.510000 12.0110 0 + 42 PROC 24 LEU O O -0.510000 15.9990 0 + 43 PROC 25 HSE N NH1 -0.470000 14.0070 0 + 44 PROC 25 HSE HN H 0.310000 1.00800 0 + 45 PROC 25 HSE CA CT1 0.700000E-01 12.0110 0 + 46 PROC 25 HSE HA HB1 0.900000E-01 1.00800 0 + 47 PROC 25 HSE CB CT2 -0.800000E-01 12.0110 0 + 48 PROC 25 HSE HB1 HA2 0.900000E-01 1.00800 0 + 49 PROC 25 HSE HB2 HA2 0.900000E-01 1.00800 0 + 50 PROC 25 HSE ND1 NR2 -0.700000 14.0070 0 + 51 PROC 25 HSE CG CPH1 0.220000 12.0110 0 + 52 PROC 25 HSE CE1 CPH2 0.250000 12.0110 0 + 53 PROC 25 HSE HE1 HR1 0.130000 1.00800 0 + 54 PROC 25 HSE NE2 NR1 -0.360000 14.0070 0 + 55 PROC 25 HSE HE2 H 0.320000 1.00800 0 + 56 PROC 25 HSE CD2 CPH1 -0.500000E-01 12.0110 0 + 57 PROC 25 HSE HD2 HR3 0.900000E-01 1.00800 0 + 58 PROC 25 HSE C C 0.510000 12.0110 0 + 59 PROC 25 HSE O O -0.510000 15.9990 0 + 60 PROC 26 TRP N NH1 -0.470000 14.0070 0 + 61 PROC 26 TRP HN H 0.310000 1.00800 0 + 62 PROC 26 TRP CA CT1 0.700000E-01 12.0110 0 + 63 PROC 26 TRP HA HB1 0.900000E-01 1.00800 0 + 64 PROC 26 TRP CB CT2 -0.180000 12.0110 0 + 65 PROC 26 TRP HB1 HA2 0.900000E-01 1.00800 0 + 66 PROC 26 TRP HB2 HA2 0.900000E-01 1.00800 0 + 67 PROC 26 TRP CG CY -0.300000E-01 12.0110 0 + 68 PROC 26 TRP CD1 CA -0.150000 12.0110 0 + 69 PROC 26 TRP HD1 HP 0.220000 1.00800 0 + 70 PROC 26 TRP NE1 NY -0.510000 14.0070 0 + 71 PROC 26 TRP HE1 H 0.370000 1.00800 0 + 72 PROC 26 TRP CE2 CPT 0.240000 12.0110 0 + 73 PROC 26 TRP CD2 CPT 0.110000 12.0110 0 + 74 PROC 26 TRP CE3 CAI -0.250000 12.0110 0 + 75 PROC 26 TRP HE3 HP 0.170000 1.00800 0 + 76 PROC 26 TRP CZ3 CA -0.200000 12.0110 0 + 77 PROC 26 TRP HZ3 HP 0.140000 1.00800 0 + 78 PROC 26 TRP CZ2 CAI -0.270000 12.0110 0 + 79 PROC 26 TRP HZ2 HP 0.160000 1.00800 0 + 80 PROC 26 TRP CH2 CA -0.140000 12.0110 0 + 81 PROC 26 TRP HH2 HP 0.140000 1.00800 0 + 82 PROC 26 TRP C C 0.510000 12.0110 0 + 83 PROC 26 TRP O O -0.510000 15.9990 0 + 84 PROC 27 ARG N NH1 -0.470000 14.0070 0 + 85 PROC 27 ARG HN H 0.310000 1.00800 0 + 86 PROC 27 ARG CA CT1 0.700000E-01 12.0110 0 + 87 PROC 27 ARG HA HB1 0.900000E-01 1.00800 0 + 88 PROC 27 ARG CB CT2 -0.180000 12.0110 0 + 89 PROC 27 ARG HB1 HA2 0.900000E-01 1.00800 0 + 90 PROC 27 ARG HB2 HA2 0.900000E-01 1.00800 0 + 91 PROC 27 ARG CG CT2 -0.180000 12.0110 0 + 92 PROC 27 ARG HG1 HA2 0.900000E-01 1.00800 0 + 93 PROC 27 ARG HG2 HA2 0.900000E-01 1.00800 0 + 94 PROC 27 ARG CD CT2 0.200000 12.0110 0 + 95 PROC 27 ARG HD1 HA2 0.900000E-01 1.00800 0 + 96 PROC 27 ARG HD2 HA2 0.900000E-01 1.00800 0 + 97 PROC 27 ARG NE NC2 -0.700000 14.0070 0 + 98 PROC 27 ARG HE HC 0.440000 1.00800 0 + 99 PROC 27 ARG CZ C 0.640000 12.0110 0 + 100 PROC 27 ARG NH1 NC2 -0.800000 14.0070 0 + 101 PROC 27 ARG HH11 HC 0.460000 1.00800 0 + 102 PROC 27 ARG HH12 HC 0.460000 1.00800 0 + 103 PROC 27 ARG NH2 NC2 -0.800000 14.0070 0 + 104 PROC 27 ARG HH21 HC 0.460000 1.00800 0 + 105 PROC 27 ARG HH22 HC 0.460000 1.00800 0 + 106 PROC 27 ARG C C 0.510000 12.0110 0 + 107 PROC 27 ARG O O -0.510000 15.9990 0 + 108 PROC 28 ALA N NH1 -0.470000 14.0070 0 + 109 PROC 28 ALA HN H 0.310000 1.00800 0 + 110 PROC 28 ALA CA CT1 0.700000E-01 12.0110 0 + 111 PROC 28 ALA HA HB1 0.900000E-01 1.00800 0 + 112 PROC 28 ALA CB CT3 -0.270000 12.0110 0 + 113 PROC 28 ALA HB1 HA3 0.900000E-01 1.00800 0 + 114 PROC 28 ALA HB2 HA3 0.900000E-01 1.00800 0 + 115 PROC 28 ALA HB3 HA3 0.900000E-01 1.00800 0 + 116 PROC 28 ALA C C 0.510000 12.0110 0 + 117 PROC 28 ALA O O -0.510000 15.9990 0 + 118 PROC 29 ALA N NH1 -0.470000 14.0070 0 + 119 PROC 29 ALA HN H 0.310000 1.00800 0 + 120 PROC 29 ALA CA CT1 0.700000E-01 12.0110 0 + 121 PROC 29 ALA HA HB1 0.900000E-01 1.00800 0 + 122 PROC 29 ALA CB CT3 -0.270000 12.0110 0 + 123 PROC 29 ALA HB1 HA3 0.900000E-01 1.00800 0 + 124 PROC 29 ALA HB2 HA3 0.900000E-01 1.00800 0 + 125 PROC 29 ALA HB3 HA3 0.900000E-01 1.00800 0 + 126 PROC 29 ALA C C 0.510000 12.0110 0 + 127 PROC 29 ALA O O -0.510000 15.9990 0 + 128 PROC 30 GLY N NH1 -0.470000 14.0070 0 + 129 PROC 30 GLY HN H 0.310000 1.00800 0 + 130 PROC 30 GLY CA CT2 -0.200000E-01 12.0110 0 + 131 PROC 30 GLY HA1 HB2 0.900000E-01 1.00800 0 + 132 PROC 30 GLY HA2 HB2 0.900000E-01 1.00800 0 + 133 PROC 30 GLY C C 0.510000 12.0110 0 + 134 PROC 30 GLY O O -0.510000 15.9990 0 + 135 PROC 31 ALA N NH1 -0.470000 14.0070 0 + 136 PROC 31 ALA HN H 0.310000 1.00800 0 + 137 PROC 31 ALA CA CT1 0.700000E-01 12.0110 0 + 138 PROC 31 ALA HA HB1 0.900000E-01 1.00800 0 + 139 PROC 31 ALA CB CT3 -0.270000 12.0110 0 + 140 PROC 31 ALA HB1 HA3 0.900000E-01 1.00800 0 + 141 PROC 31 ALA HB2 HA3 0.900000E-01 1.00800 0 + 142 PROC 31 ALA HB3 HA3 0.900000E-01 1.00800 0 + 143 PROC 31 ALA C C 0.510000 12.0110 0 + 144 PROC 31 ALA O O -0.510000 15.9990 0 + 145 PROC 32 ALA N NH1 -0.470000 14.0070 0 + 146 PROC 32 ALA HN H 0.310000 1.00800 0 + 147 PROC 32 ALA CA CT1 0.700000E-01 12.0110 0 + 148 PROC 32 ALA HA HB1 0.900000E-01 1.00800 0 + 149 PROC 32 ALA CB CT3 -0.270000 12.0110 0 + 150 PROC 32 ALA HB1 HA3 0.900000E-01 1.00800 0 + 151 PROC 32 ALA HB2 HA3 0.900000E-01 1.00800 0 + 152 PROC 32 ALA HB3 HA3 0.900000E-01 1.00800 0 + 153 PROC 32 ALA C C 0.510000 12.0110 0 + 154 PROC 32 ALA O O -0.510000 15.9990 0 + 155 PROC 33 THR N NH1 -0.470000 14.0070 0 + 156 PROC 33 THR HN H 0.310000 1.00800 0 + 157 PROC 33 THR CA CT1 0.700000E-01 12.0110 0 + 158 PROC 33 THR HA HB1 0.900000E-01 1.00800 0 + 159 PROC 33 THR CB CT1 0.140000 12.0110 0 + 160 PROC 33 THR HB HA1 0.900000E-01 1.00800 0 + 161 PROC 33 THR OG1 OH1 -0.660000 15.9990 0 + 162 PROC 33 THR HG1 H 0.430000 1.00800 0 + 163 PROC 33 THR CG2 CT3 -0.270000 12.0110 0 + 164 PROC 33 THR HG21 HA3 0.900000E-01 1.00800 0 + 165 PROC 33 THR HG22 HA3 0.900000E-01 1.00800 0 + 166 PROC 33 THR HG23 HA3 0.900000E-01 1.00800 0 + 167 PROC 33 THR C C 0.510000 12.0110 0 + 168 PROC 33 THR O O -0.510000 15.9990 0 + 169 PROC 34 VAL N NH1 -0.470000 14.0070 0 + 170 PROC 34 VAL HN H 0.310000 1.00800 0 + 171 PROC 34 VAL CA CT1 0.700000E-01 12.0110 0 + 172 PROC 34 VAL HA HB1 0.900000E-01 1.00800 0 + 173 PROC 34 VAL CB CT1 -0.900000E-01 12.0110 0 + 174 PROC 34 VAL HB HA1 0.900000E-01 1.00800 0 + 175 PROC 34 VAL CG1 CT3 -0.270000 12.0110 0 + 176 PROC 34 VAL HG11 HA3 0.900000E-01 1.00800 0 + 177 PROC 34 VAL HG12 HA3 0.900000E-01 1.00800 0 + 178 PROC 34 VAL HG13 HA3 0.900000E-01 1.00800 0 + 179 PROC 34 VAL CG2 CT3 -0.270000 12.0110 0 + 180 PROC 34 VAL HG21 HA3 0.900000E-01 1.00800 0 + 181 PROC 34 VAL HG22 HA3 0.900000E-01 1.00800 0 + 182 PROC 34 VAL HG23 HA3 0.900000E-01 1.00800 0 + 183 PROC 34 VAL C C 0.510000 12.0110 0 + 184 PROC 34 VAL O O -0.510000 15.9990 0 + 185 PROC 35 LEU N NH1 -0.470000 14.0070 0 + 186 PROC 35 LEU HN H 0.310000 1.00800 0 + 187 PROC 35 LEU CA CT1 0.700000E-01 12.0110 0 + 188 PROC 35 LEU HA HB1 0.900000E-01 1.00800 0 + 189 PROC 35 LEU CB CT2 -0.180000 12.0110 0 + 190 PROC 35 LEU HB1 HA2 0.900000E-01 1.00800 0 + 191 PROC 35 LEU HB2 HA2 0.900000E-01 1.00800 0 + 192 PROC 35 LEU CG CT1 -0.900000E-01 12.0110 0 + 193 PROC 35 LEU HG HA1 0.900000E-01 1.00800 0 + 194 PROC 35 LEU CD1 CT3 -0.270000 12.0110 0 + 195 PROC 35 LEU HD11 HA3 0.900000E-01 1.00800 0 + 196 PROC 35 LEU HD12 HA3 0.900000E-01 1.00800 0 + 197 PROC 35 LEU HD13 HA3 0.900000E-01 1.00800 0 + 198 PROC 35 LEU CD2 CT3 -0.270000 12.0110 0 + 199 PROC 35 LEU HD21 HA3 0.900000E-01 1.00800 0 + 200 PROC 35 LEU HD22 HA3 0.900000E-01 1.00800 0 + 201 PROC 35 LEU HD23 HA3 0.900000E-01 1.00800 0 + 202 PROC 35 LEU C C 0.510000 12.0110 0 + 203 PROC 35 LEU O O -0.510000 15.9990 0 + 204 PROC 36 LEU N NH1 -0.470000 14.0070 0 + 205 PROC 36 LEU HN H 0.310000 1.00800 0 + 206 PROC 36 LEU CA CT1 0.700000E-01 12.0110 0 + 207 PROC 36 LEU HA HB1 0.900000E-01 1.00800 0 + 208 PROC 36 LEU CB CT2 -0.180000 12.0110 0 + 209 PROC 36 LEU HB1 HA2 0.900000E-01 1.00800 0 + 210 PROC 36 LEU HB2 HA2 0.900000E-01 1.00800 0 + 211 PROC 36 LEU CG CT1 -0.900000E-01 12.0110 0 + 212 PROC 36 LEU HG HA1 0.900000E-01 1.00800 0 + 213 PROC 36 LEU CD1 CT3 -0.270000 12.0110 0 + 214 PROC 36 LEU HD11 HA3 0.900000E-01 1.00800 0 + 215 PROC 36 LEU HD12 HA3 0.900000E-01 1.00800 0 + 216 PROC 36 LEU HD13 HA3 0.900000E-01 1.00800 0 + 217 PROC 36 LEU CD2 CT3 -0.270000 12.0110 0 + 218 PROC 36 LEU HD21 HA3 0.900000E-01 1.00800 0 + 219 PROC 36 LEU HD22 HA3 0.900000E-01 1.00800 0 + 220 PROC 36 LEU HD23 HA3 0.900000E-01 1.00800 0 + 221 PROC 36 LEU C C 0.510000 12.0110 0 + 222 PROC 36 LEU O O -0.510000 15.9990 0 + 223 PROC 37 VAL N NH1 -0.470000 14.0070 0 + 224 PROC 37 VAL HN H 0.310000 1.00800 0 + 225 PROC 37 VAL CA CT1 0.700000E-01 12.0110 0 + 226 PROC 37 VAL HA HB1 0.900000E-01 1.00800 0 + 227 PROC 37 VAL CB CT1 -0.900000E-01 12.0110 0 + 228 PROC 37 VAL HB HA1 0.900000E-01 1.00800 0 + 229 PROC 37 VAL CG1 CT3 -0.270000 12.0110 0 + 230 PROC 37 VAL HG11 HA3 0.900000E-01 1.00800 0 + 231 PROC 37 VAL HG12 HA3 0.900000E-01 1.00800 0 + 232 PROC 37 VAL HG13 HA3 0.900000E-01 1.00800 0 + 233 PROC 37 VAL CG2 CT3 -0.270000 12.0110 0 + 234 PROC 37 VAL HG21 HA3 0.900000E-01 1.00800 0 + 235 PROC 37 VAL HG22 HA3 0.900000E-01 1.00800 0 + 236 PROC 37 VAL HG23 HA3 0.900000E-01 1.00800 0 + 237 PROC 37 VAL C C 0.510000 12.0110 0 + 238 PROC 37 VAL O O -0.510000 15.9990 0 + 239 PROC 38 ILE N NH1 -0.470000 14.0070 0 + 240 PROC 38 ILE HN H 0.310000 1.00800 0 + 241 PROC 38 ILE CA CT1 0.700000E-01 12.0110 0 + 242 PROC 38 ILE HA HB1 0.900000E-01 1.00800 0 + 243 PROC 38 ILE CB CT1 -0.900000E-01 12.0110 0 + 244 PROC 38 ILE HB HA1 0.900000E-01 1.00800 0 + 245 PROC 38 ILE CG2 CT3 -0.270000 12.0110 0 + 246 PROC 38 ILE HG21 HA3 0.900000E-01 1.00800 0 + 247 PROC 38 ILE HG22 HA3 0.900000E-01 1.00800 0 + 248 PROC 38 ILE HG23 HA3 0.900000E-01 1.00800 0 + 249 PROC 38 ILE CG1 CT2 -0.180000 12.0110 0 + 250 PROC 38 ILE HG11 HA2 0.900000E-01 1.00800 0 + 251 PROC 38 ILE HG12 HA2 0.900000E-01 1.00800 0 + 252 PROC 38 ILE CD CT3 -0.270000 12.0110 0 + 253 PROC 38 ILE HD1 HA3 0.900000E-01 1.00800 0 + 254 PROC 38 ILE HD2 HA3 0.900000E-01 1.00800 0 + 255 PROC 38 ILE HD3 HA3 0.900000E-01 1.00800 0 + 256 PROC 38 ILE C C 0.510000 12.0110 0 + 257 PROC 38 ILE O O -0.510000 15.9990 0 + 258 PROC 39 VAL N NH1 -0.470000 14.0070 0 + 259 PROC 39 VAL HN H 0.310000 1.00800 0 + 260 PROC 39 VAL CA CT1 0.700000E-01 12.0110 0 + 261 PROC 39 VAL HA HB1 0.900000E-01 1.00800 0 + 262 PROC 39 VAL CB CT1 -0.900000E-01 12.0110 0 + 263 PROC 39 VAL HB HA1 0.900000E-01 1.00800 0 + 264 PROC 39 VAL CG1 CT3 -0.270000 12.0110 0 + 265 PROC 39 VAL HG11 HA3 0.900000E-01 1.00800 0 + 266 PROC 39 VAL HG12 HA3 0.900000E-01 1.00800 0 + 267 PROC 39 VAL HG13 HA3 0.900000E-01 1.00800 0 + 268 PROC 39 VAL CG2 CT3 -0.270000 12.0110 0 + 269 PROC 39 VAL HG21 HA3 0.900000E-01 1.00800 0 + 270 PROC 39 VAL HG22 HA3 0.900000E-01 1.00800 0 + 271 PROC 39 VAL HG23 HA3 0.900000E-01 1.00800 0 + 272 PROC 39 VAL C C 0.510000 12.0110 0 + 273 PROC 39 VAL O O -0.510000 15.9990 0 + 274 PROC 40 LEU N NH1 -0.470000 14.0070 0 + 275 PROC 40 LEU HN H 0.310000 1.00800 0 + 276 PROC 40 LEU CA CT1 0.700000E-01 12.0110 0 + 277 PROC 40 LEU HA HB1 0.900000E-01 1.00800 0 + 278 PROC 40 LEU CB CT2 -0.180000 12.0110 0 + 279 PROC 40 LEU HB1 HA2 0.900000E-01 1.00800 0 + 280 PROC 40 LEU HB2 HA2 0.900000E-01 1.00800 0 + 281 PROC 40 LEU CG CT1 -0.900000E-01 12.0110 0 + 282 PROC 40 LEU HG HA1 0.900000E-01 1.00800 0 + 283 PROC 40 LEU CD1 CT3 -0.270000 12.0110 0 + 284 PROC 40 LEU HD11 HA3 0.900000E-01 1.00800 0 + 285 PROC 40 LEU HD12 HA3 0.900000E-01 1.00800 0 + 286 PROC 40 LEU HD13 HA3 0.900000E-01 1.00800 0 + 287 PROC 40 LEU CD2 CT3 -0.270000 12.0110 0 + 288 PROC 40 LEU HD21 HA3 0.900000E-01 1.00800 0 + 289 PROC 40 LEU HD22 HA3 0.900000E-01 1.00800 0 + 290 PROC 40 LEU HD23 HA3 0.900000E-01 1.00800 0 + 291 PROC 40 LEU C C 0.510000 12.0110 0 + 292 PROC 40 LEU O O -0.510000 15.9990 0 + 293 PROC 41 LEU N NH1 -0.470000 14.0070 0 + 294 PROC 41 LEU HN H 0.310000 1.00800 0 + 295 PROC 41 LEU CA CT1 0.700000E-01 12.0110 0 + 296 PROC 41 LEU HA HB1 0.900000E-01 1.00800 0 + 297 PROC 41 LEU CB CT2 -0.180000 12.0110 0 + 298 PROC 41 LEU HB1 HA2 0.900000E-01 1.00800 0 + 299 PROC 41 LEU HB2 HA2 0.900000E-01 1.00800 0 + 300 PROC 41 LEU CG CT1 -0.900000E-01 12.0110 0 + 301 PROC 41 LEU HG HA1 0.900000E-01 1.00800 0 + 302 PROC 41 LEU CD1 CT3 -0.270000 12.0110 0 + 303 PROC 41 LEU HD11 HA3 0.900000E-01 1.00800 0 + 304 PROC 41 LEU HD12 HA3 0.900000E-01 1.00800 0 + 305 PROC 41 LEU HD13 HA3 0.900000E-01 1.00800 0 + 306 PROC 41 LEU CD2 CT3 -0.270000 12.0110 0 + 307 PROC 41 LEU HD21 HA3 0.900000E-01 1.00800 0 + 308 PROC 41 LEU HD22 HA3 0.900000E-01 1.00800 0 + 309 PROC 41 LEU HD23 HA3 0.900000E-01 1.00800 0 + 310 PROC 41 LEU C C 0.510000 12.0110 0 + 311 PROC 41 LEU O O -0.510000 15.9990 0 + 312 PROC 42 ALA N NH1 -0.470000 14.0070 0 + 313 PROC 42 ALA HN H 0.310000 1.00800 0 + 314 PROC 42 ALA CA CT1 0.700000E-01 12.0110 0 + 315 PROC 42 ALA HA HB1 0.900000E-01 1.00800 0 + 316 PROC 42 ALA CB CT3 -0.270000 12.0110 0 + 317 PROC 42 ALA HB1 HA3 0.900000E-01 1.00800 0 + 318 PROC 42 ALA HB2 HA3 0.900000E-01 1.00800 0 + 319 PROC 42 ALA HB3 HA3 0.900000E-01 1.00800 0 + 320 PROC 42 ALA C C 0.510000 12.0110 0 + 321 PROC 42 ALA O O -0.510000 15.9990 0 + 322 PROC 43 GLY N NH1 -0.470000 14.0070 0 + 323 PROC 43 GLY HN H 0.310000 1.00800 0 + 324 PROC 43 GLY CA CT2 -0.200000E-01 12.0110 0 + 325 PROC 43 GLY HA1 HB2 0.900000E-01 1.00800 0 + 326 PROC 43 GLY HA2 HB2 0.900000E-01 1.00800 0 + 327 PROC 43 GLY C C 0.510000 12.0110 0 + 328 PROC 43 GLY O O -0.510000 15.9990 0 + 329 PROC 44 SER N NH1 -0.470000 14.0070 0 + 330 PROC 44 SER HN H 0.310000 1.00800 0 + 331 PROC 44 SER CA CT1 0.700000E-01 12.0110 0 + 332 PROC 44 SER HA HB1 0.900000E-01 1.00800 0 + 333 PROC 44 SER CB CT2 0.500000E-01 12.0110 0 + 334 PROC 44 SER HB1 HA2 0.900000E-01 1.00800 0 + 335 PROC 44 SER HB2 HA2 0.900000E-01 1.00800 0 + 336 PROC 44 SER OG OH1 -0.660000 15.9990 0 + 337 PROC 44 SER HG1 H 0.430000 1.00800 0 + 338 PROC 44 SER C C 0.510000 12.0110 0 + 339 PROC 44 SER O O -0.510000 15.9990 0 + 340 PROC 45 TYR N NH1 -0.470000 14.0070 0 + 341 PROC 45 TYR HN H 0.310000 1.00800 0 + 342 PROC 45 TYR CA CT1 0.700000E-01 12.0110 0 + 343 PROC 45 TYR HA HB1 0.900000E-01 1.00800 0 + 344 PROC 45 TYR CB CT2 -0.180000 12.0110 0 + 345 PROC 45 TYR HB1 HA2 0.900000E-01 1.00800 0 + 346 PROC 45 TYR HB2 HA2 0.900000E-01 1.00800 0 + 347 PROC 45 TYR CG CA 0.00000 12.0110 0 + 348 PROC 45 TYR CD1 CA -0.115000 12.0110 0 + 349 PROC 45 TYR HD1 HP 0.115000 1.00800 0 + 350 PROC 45 TYR CE1 CA -0.115000 12.0110 0 + 351 PROC 45 TYR HE1 HP 0.115000 1.00800 0 + 352 PROC 45 TYR CZ CA 0.110000 12.0110 0 + 353 PROC 45 TYR OH OH1 -0.540000 15.9990 0 + 354 PROC 45 TYR HH H 0.430000 1.00800 0 + 355 PROC 45 TYR CD2 CA -0.115000 12.0110 0 + 356 PROC 45 TYR HD2 HP 0.115000 1.00800 0 + 357 PROC 45 TYR CE2 CA -0.115000 12.0110 0 + 358 PROC 45 TYR HE2 HP 0.115000 1.00800 0 + 359 PROC 45 TYR C C 0.510000 12.0110 0 + 360 PROC 45 TYR O O -0.510000 15.9990 0 + 361 PROC 46 LEU N NH1 -0.470000 14.0070 0 + 362 PROC 46 LEU HN H 0.310000 1.00800 0 + 363 PROC 46 LEU CA CT1 0.700000E-01 12.0110 0 + 364 PROC 46 LEU HA HB1 0.900000E-01 1.00800 0 + 365 PROC 46 LEU CB CT2 -0.180000 12.0110 0 + 366 PROC 46 LEU HB1 HA2 0.900000E-01 1.00800 0 + 367 PROC 46 LEU HB2 HA2 0.900000E-01 1.00800 0 + 368 PROC 46 LEU CG CT1 -0.900000E-01 12.0110 0 + 369 PROC 46 LEU HG HA1 0.900000E-01 1.00800 0 + 370 PROC 46 LEU CD1 CT3 -0.270000 12.0110 0 + 371 PROC 46 LEU HD11 HA3 0.900000E-01 1.00800 0 + 372 PROC 46 LEU HD12 HA3 0.900000E-01 1.00800 0 + 373 PROC 46 LEU HD13 HA3 0.900000E-01 1.00800 0 + 374 PROC 46 LEU CD2 CT3 -0.270000 12.0110 0 + 375 PROC 46 LEU HD21 HA3 0.900000E-01 1.00800 0 + 376 PROC 46 LEU HD22 HA3 0.900000E-01 1.00800 0 + 377 PROC 46 LEU HD23 HA3 0.900000E-01 1.00800 0 + 378 PROC 46 LEU C C 0.510000 12.0110 0 + 379 PROC 46 LEU O O -0.510000 15.9990 0 + 380 PROC 47 ALA N NH1 -0.470000 14.0070 0 + 381 PROC 47 ALA HN H 0.310000 1.00800 0 + 382 PROC 47 ALA CA CT1 0.700000E-01 12.0110 0 + 383 PROC 47 ALA HA HB1 0.900000E-01 1.00800 0 + 384 PROC 47 ALA CB CT3 -0.270000 12.0110 0 + 385 PROC 47 ALA HB1 HA3 0.900000E-01 1.00800 0 + 386 PROC 47 ALA HB2 HA3 0.900000E-01 1.00800 0 + 387 PROC 47 ALA HB3 HA3 0.900000E-01 1.00800 0 + 388 PROC 47 ALA C C 0.510000 12.0110 0 + 389 PROC 47 ALA O O -0.510000 15.9990 0 + 390 PROC 48 VAL N NH1 -0.470000 14.0070 0 + 391 PROC 48 VAL HN H 0.310000 1.00800 0 + 392 PROC 48 VAL CA CT1 0.700000E-01 12.0110 0 + 393 PROC 48 VAL HA HB1 0.900000E-01 1.00800 0 + 394 PROC 48 VAL CB CT1 -0.900000E-01 12.0110 0 + 395 PROC 48 VAL HB HA1 0.900000E-01 1.00800 0 + 396 PROC 48 VAL CG1 CT3 -0.270000 12.0110 0 + 397 PROC 48 VAL HG11 HA3 0.900000E-01 1.00800 0 + 398 PROC 48 VAL HG12 HA3 0.900000E-01 1.00800 0 + 399 PROC 48 VAL HG13 HA3 0.900000E-01 1.00800 0 + 400 PROC 48 VAL CG2 CT3 -0.270000 12.0110 0 + 401 PROC 48 VAL HG21 HA3 0.900000E-01 1.00800 0 + 402 PROC 48 VAL HG22 HA3 0.900000E-01 1.00800 0 + 403 PROC 48 VAL HG23 HA3 0.900000E-01 1.00800 0 + 404 PROC 48 VAL C C 0.510000 12.0110 0 + 405 PROC 48 VAL O O -0.510000 15.9990 0 + 406 PROC 49 LEU N NH1 -0.470000 14.0070 0 + 407 PROC 49 LEU HN H 0.310000 1.00800 0 + 408 PROC 49 LEU CA CT1 0.700000E-01 12.0110 0 + 409 PROC 49 LEU HA HB1 0.900000E-01 1.00800 0 + 410 PROC 49 LEU CB CT2 -0.180000 12.0110 0 + 411 PROC 49 LEU HB1 HA2 0.900000E-01 1.00800 0 + 412 PROC 49 LEU HB2 HA2 0.900000E-01 1.00800 0 + 413 PROC 49 LEU CG CT1 -0.900000E-01 12.0110 0 + 414 PROC 49 LEU HG HA1 0.900000E-01 1.00800 0 + 415 PROC 49 LEU CD1 CT3 -0.270000 12.0110 0 + 416 PROC 49 LEU HD11 HA3 0.900000E-01 1.00800 0 + 417 PROC 49 LEU HD12 HA3 0.900000E-01 1.00800 0 + 418 PROC 49 LEU HD13 HA3 0.900000E-01 1.00800 0 + 419 PROC 49 LEU CD2 CT3 -0.270000 12.0110 0 + 420 PROC 49 LEU HD21 HA3 0.900000E-01 1.00800 0 + 421 PROC 49 LEU HD22 HA3 0.900000E-01 1.00800 0 + 422 PROC 49 LEU HD23 HA3 0.900000E-01 1.00800 0 + 423 PROC 49 LEU C C 0.510000 12.0110 0 + 424 PROC 49 LEU O O -0.510000 15.9990 0 + 425 PROC 50 ALA N NH1 -0.470000 14.0070 0 + 426 PROC 50 ALA HN H 0.310000 1.00800 0 + 427 PROC 50 ALA CA CT1 0.700000E-01 12.0110 0 + 428 PROC 50 ALA HA HB1 0.900000E-01 1.00800 0 + 429 PROC 50 ALA CB CT3 -0.270000 12.0110 0 + 430 PROC 50 ALA HB1 HA3 0.900000E-01 1.00800 0 + 431 PROC 50 ALA HB2 HA3 0.900000E-01 1.00800 0 + 432 PROC 50 ALA HB3 HA3 0.900000E-01 1.00800 0 + 433 PROC 50 ALA C C 0.510000 12.0110 0 + 434 PROC 50 ALA O O -0.510000 15.9990 0 + 435 PROC 51 GLU N NH1 -0.470000 14.0070 0 + 436 PROC 51 GLU HN H 0.310000 1.00800 0 + 437 PROC 51 GLU CA CT1 0.700000E-01 12.0110 0 + 438 PROC 51 GLU HA HB1 0.900000E-01 1.00800 0 + 439 PROC 51 GLU CB CT2A -0.180000 12.0110 0 + 440 PROC 51 GLU HB1 HA2 0.900000E-01 1.00800 0 + 441 PROC 51 GLU HB2 HA2 0.900000E-01 1.00800 0 + 442 PROC 51 GLU CG CT2 -0.280000 12.0110 0 + 443 PROC 51 GLU HG1 HA2 0.900000E-01 1.00800 0 + 444 PROC 51 GLU HG2 HA2 0.900000E-01 1.00800 0 + 445 PROC 51 GLU CD CC 0.620000 12.0110 0 + 446 PROC 51 GLU OE1 OC -0.760000 15.9990 0 + 447 PROC 51 GLU OE2 OC -0.760000 15.9990 0 + 448 PROC 51 GLU C C 0.510000 12.0110 0 + 449 PROC 51 GLU O O -0.510000 15.9990 0 + 450 PROC 52 ARG N NH1 -0.470000 14.0070 0 + 451 PROC 52 ARG HN H 0.310000 1.00800 0 + 452 PROC 52 ARG CA CT1 0.700000E-01 12.0110 0 + 453 PROC 52 ARG HA HB1 0.900000E-01 1.00800 0 + 454 PROC 52 ARG CB CT2 -0.180000 12.0110 0 + 455 PROC 52 ARG HB1 HA2 0.900000E-01 1.00800 0 + 456 PROC 52 ARG HB2 HA2 0.900000E-01 1.00800 0 + 457 PROC 52 ARG CG CT2 -0.180000 12.0110 0 + 458 PROC 52 ARG HG1 HA2 0.900000E-01 1.00800 0 + 459 PROC 52 ARG HG2 HA2 0.900000E-01 1.00800 0 + 460 PROC 52 ARG CD CT2 0.200000 12.0110 0 + 461 PROC 52 ARG HD1 HA2 0.900000E-01 1.00800 0 + 462 PROC 52 ARG HD2 HA2 0.900000E-01 1.00800 0 + 463 PROC 52 ARG NE NC2 -0.700000 14.0070 0 + 464 PROC 52 ARG HE HC 0.440000 1.00800 0 + 465 PROC 52 ARG CZ C 0.640000 12.0110 0 + 466 PROC 52 ARG NH1 NC2 -0.800000 14.0070 0 + 467 PROC 52 ARG HH11 HC 0.460000 1.00800 0 + 468 PROC 52 ARG HH12 HC 0.460000 1.00800 0 + 469 PROC 52 ARG NH2 NC2 -0.800000 14.0070 0 + 470 PROC 52 ARG HH21 HC 0.460000 1.00800 0 + 471 PROC 52 ARG HH22 HC 0.460000 1.00800 0 + 472 PROC 52 ARG C C 0.510000 12.0110 0 + 473 PROC 52 ARG O O -0.510000 15.9990 0 + 474 PROC 53 GLY N NH1 -0.470000 14.0070 0 + 475 PROC 53 GLY HN H 0.310000 1.00800 0 + 476 PROC 53 GLY CA CT2 -0.200000E-01 12.0110 0 + 477 PROC 53 GLY HA1 HB2 0.900000E-01 1.00800 0 + 478 PROC 53 GLY HA2 HB2 0.900000E-01 1.00800 0 + 479 PROC 53 GLY C C 0.510000 12.0110 0 + 480 PROC 53 GLY O O -0.510000 15.9990 0 + 481 PROC 54 ALA N NH1 -0.470000 14.0070 0 + 482 PROC 54 ALA HN H 0.310000 1.00800 0 + 483 PROC 54 ALA CA CT1 0.700000E-01 12.0110 0 + 484 PROC 54 ALA HA HB1 0.900000E-01 1.00800 0 + 485 PROC 54 ALA CB CT3 -0.270000 12.0110 0 + 486 PROC 54 ALA HB1 HA3 0.900000E-01 1.00800 0 + 487 PROC 54 ALA HB2 HA3 0.900000E-01 1.00800 0 + 488 PROC 54 ALA HB3 HA3 0.900000E-01 1.00800 0 + 489 PROC 54 ALA C C 0.510000 12.0110 0 + 490 PROC 54 ALA O O -0.510000 15.9990 0 + 491 PROC 55 PRO N N -0.290000 14.0070 0 + 492 PROC 55 PRO CD CP3 0.00000 12.0110 0 + 493 PROC 55 PRO HD1 HA2 0.900000E-01 1.00800 0 + 494 PROC 55 PRO HD2 HA2 0.900000E-01 1.00800 0 + 495 PROC 55 PRO CA CP1 0.200000E-01 12.0110 0 + 496 PROC 55 PRO HA HB1 0.900000E-01 1.00800 0 + 497 PROC 55 PRO CB CP2 -0.180000 12.0110 0 + 498 PROC 55 PRO HB1 HA2 0.900000E-01 1.00800 0 + 499 PROC 55 PRO HB2 HA2 0.900000E-01 1.00800 0 + 500 PROC 55 PRO CG CP2 -0.180000 12.0110 0 + 501 PROC 55 PRO HG1 HA2 0.900000E-01 1.00800 0 + 502 PROC 55 PRO HG2 HA2 0.900000E-01 1.00800 0 + 503 PROC 55 PRO C C 0.510000 12.0110 0 + 504 PROC 55 PRO O O -0.510000 15.9990 0 + 505 PROC 56 GLY N NH1 -0.470000 14.0070 0 + 506 PROC 56 GLY HN H 0.310000 1.00800 0 + 507 PROC 56 GLY CA CT2 -0.200000E-01 12.0110 0 + 508 PROC 56 GLY HA1 HB2 0.900000E-01 1.00800 0 + 509 PROC 56 GLY HA2 HB2 0.900000E-01 1.00800 0 + 510 PROC 56 GLY C C 0.510000 12.0110 0 + 511 PROC 56 GLY O O -0.510000 15.9990 0 + 512 PROC 57 ALA N NH1 -0.470000 14.0070 0 + 513 PROC 57 ALA HN H 0.310000 1.00800 0 + 514 PROC 57 ALA CA CT1 0.700000E-01 12.0110 0 + 515 PROC 57 ALA HA HB1 0.900000E-01 1.00800 0 + 516 PROC 57 ALA CB CT3 -0.270000 12.0110 0 + 517 PROC 57 ALA HB1 HA3 0.900000E-01 1.00800 0 + 518 PROC 57 ALA HB2 HA3 0.900000E-01 1.00800 0 + 519 PROC 57 ALA HB3 HA3 0.900000E-01 1.00800 0 + 520 PROC 57 ALA C C 0.510000 12.0110 0 + 521 PROC 57 ALA O O -0.510000 15.9990 0 + 522 PROC 58 GLN N NH1 -0.470000 14.0070 0 + 523 PROC 58 GLN HN H 0.310000 1.00800 0 + 524 PROC 58 GLN CA CT1 0.700000E-01 12.0110 0 + 525 PROC 58 GLN HA HB1 0.900000E-01 1.00800 0 + 526 PROC 58 GLN CB CT2 -0.180000 12.0110 0 + 527 PROC 58 GLN HB1 HA2 0.900000E-01 1.00800 0 + 528 PROC 58 GLN HB2 HA2 0.900000E-01 1.00800 0 + 529 PROC 58 GLN CG CT2 -0.180000 12.0110 0 + 530 PROC 58 GLN HG1 HA2 0.900000E-01 1.00800 0 + 531 PROC 58 GLN HG2 HA2 0.900000E-01 1.00800 0 + 532 PROC 58 GLN CD CC 0.550000 12.0110 0 + 533 PROC 58 GLN OE1 O -0.550000 15.9990 0 + 534 PROC 58 GLN NE2 NH2 -0.620000 14.0070 0 + 535 PROC 58 GLN HE21 H 0.320000 1.00800 0 + 536 PROC 58 GLN HE22 H 0.300000 1.00800 0 + 537 PROC 58 GLN C C 0.510000 12.0110 0 + 538 PROC 58 GLN O O -0.510000 15.9990 0 + 539 PROC 59 LEU N NH1 -0.470000 14.0070 0 + 540 PROC 59 LEU HN H 0.310000 1.00800 0 + 541 PROC 59 LEU CA CT1 0.700000E-01 12.0110 0 + 542 PROC 59 LEU HA HB1 0.900000E-01 1.00800 0 + 543 PROC 59 LEU CB CT2 -0.180000 12.0110 0 + 544 PROC 59 LEU HB1 HA2 0.900000E-01 1.00800 0 + 545 PROC 59 LEU HB2 HA2 0.900000E-01 1.00800 0 + 546 PROC 59 LEU CG CT1 -0.900000E-01 12.0110 0 + 547 PROC 59 LEU HG HA1 0.900000E-01 1.00800 0 + 548 PROC 59 LEU CD1 CT3 -0.270000 12.0110 0 + 549 PROC 59 LEU HD11 HA3 0.900000E-01 1.00800 0 + 550 PROC 59 LEU HD12 HA3 0.900000E-01 1.00800 0 + 551 PROC 59 LEU HD13 HA3 0.900000E-01 1.00800 0 + 552 PROC 59 LEU CD2 CT3 -0.270000 12.0110 0 + 553 PROC 59 LEU HD21 HA3 0.900000E-01 1.00800 0 + 554 PROC 59 LEU HD22 HA3 0.900000E-01 1.00800 0 + 555 PROC 59 LEU HD23 HA3 0.900000E-01 1.00800 0 + 556 PROC 59 LEU C C 0.510000 12.0110 0 + 557 PROC 59 LEU O O -0.510000 15.9990 0 + 558 PROC 60 ILE N NH1 -0.470000 14.0070 0 + 559 PROC 60 ILE HN H 0.310000 1.00800 0 + 560 PROC 60 ILE CA CT1 0.700000E-01 12.0110 0 + 561 PROC 60 ILE HA HB1 0.900000E-01 1.00800 0 + 562 PROC 60 ILE CB CT1 -0.900000E-01 12.0110 0 + 563 PROC 60 ILE HB HA1 0.900000E-01 1.00800 0 + 564 PROC 60 ILE CG2 CT3 -0.270000 12.0110 0 + 565 PROC 60 ILE HG21 HA3 0.900000E-01 1.00800 0 + 566 PROC 60 ILE HG22 HA3 0.900000E-01 1.00800 0 + 567 PROC 60 ILE HG23 HA3 0.900000E-01 1.00800 0 + 568 PROC 60 ILE CG1 CT2 -0.180000 12.0110 0 + 569 PROC 60 ILE HG11 HA2 0.900000E-01 1.00800 0 + 570 PROC 60 ILE HG12 HA2 0.900000E-01 1.00800 0 + 571 PROC 60 ILE CD CT3 -0.270000 12.0110 0 + 572 PROC 60 ILE HD1 HA3 0.900000E-01 1.00800 0 + 573 PROC 60 ILE HD2 HA3 0.900000E-01 1.00800 0 + 574 PROC 60 ILE HD3 HA3 0.900000E-01 1.00800 0 + 575 PROC 60 ILE C C 0.510000 12.0110 0 + 576 PROC 60 ILE O O -0.510000 15.9990 0 + 577 PROC 61 THR N NH1 -0.470000 14.0070 0 + 578 PROC 61 THR HN H 0.310000 1.00800 0 + 579 PROC 61 THR CA CT1 0.700000E-01 12.0110 0 + 580 PROC 61 THR HA HB1 0.900000E-01 1.00800 0 + 581 PROC 61 THR CB CT1 0.140000 12.0110 0 + 582 PROC 61 THR HB HA1 0.900000E-01 1.00800 0 + 583 PROC 61 THR OG1 OH1 -0.660000 15.9990 0 + 584 PROC 61 THR HG1 H 0.430000 1.00800 0 + 585 PROC 61 THR CG2 CT3 -0.270000 12.0110 0 + 586 PROC 61 THR HG21 HA3 0.900000E-01 1.00800 0 + 587 PROC 61 THR HG22 HA3 0.900000E-01 1.00800 0 + 588 PROC 61 THR HG23 HA3 0.900000E-01 1.00800 0 + 589 PROC 61 THR C C 0.510000 12.0110 0 + 590 PROC 61 THR O O -0.510000 15.9990 0 + 591 PROC 62 TYR N NH1 -0.470000 14.0070 0 + 592 PROC 62 TYR HN H 0.310000 1.00800 0 + 593 PROC 62 TYR CA CT1 0.700000E-01 12.0110 0 + 594 PROC 62 TYR HA HB1 0.900000E-01 1.00800 0 + 595 PROC 62 TYR CB CT2 -0.180000 12.0110 0 + 596 PROC 62 TYR HB1 HA2 0.900000E-01 1.00800 0 + 597 PROC 62 TYR HB2 HA2 0.900000E-01 1.00800 0 + 598 PROC 62 TYR CG CA 0.00000 12.0110 0 + 599 PROC 62 TYR CD1 CA -0.115000 12.0110 0 + 600 PROC 62 TYR HD1 HP 0.115000 1.00800 0 + 601 PROC 62 TYR CE1 CA -0.115000 12.0110 0 + 602 PROC 62 TYR HE1 HP 0.115000 1.00800 0 + 603 PROC 62 TYR CZ CA 0.110000 12.0110 0 + 604 PROC 62 TYR OH OH1 -0.540000 15.9990 0 + 605 PROC 62 TYR HH H 0.430000 1.00800 0 + 606 PROC 62 TYR CD2 CA -0.115000 12.0110 0 + 607 PROC 62 TYR HD2 HP 0.115000 1.00800 0 + 608 PROC 62 TYR CE2 CA -0.115000 12.0110 0 + 609 PROC 62 TYR HE2 HP 0.115000 1.00800 0 + 610 PROC 62 TYR C C 0.510000 12.0110 0 + 611 PROC 62 TYR O O -0.510000 15.9990 0 + 612 PROC 63 PRO N N -0.290000 14.0070 0 + 613 PROC 63 PRO CD CP3 0.00000 12.0110 0 + 614 PROC 63 PRO HD1 HA2 0.900000E-01 1.00800 0 + 615 PROC 63 PRO HD2 HA2 0.900000E-01 1.00800 0 + 616 PROC 63 PRO CA CP1 0.200000E-01 12.0110 0 + 617 PROC 63 PRO HA HB1 0.900000E-01 1.00800 0 + 618 PROC 63 PRO CB CP2 -0.180000 12.0110 0 + 619 PROC 63 PRO HB1 HA2 0.900000E-01 1.00800 0 + 620 PROC 63 PRO HB2 HA2 0.900000E-01 1.00800 0 + 621 PROC 63 PRO CG CP2 -0.180000 12.0110 0 + 622 PROC 63 PRO HG1 HA2 0.900000E-01 1.00800 0 + 623 PROC 63 PRO HG2 HA2 0.900000E-01 1.00800 0 + 624 PROC 63 PRO C C 0.510000 12.0110 0 + 625 PROC 63 PRO O O -0.510000 15.9990 0 + 626 PROC 64 ARG N NH1 -0.470000 14.0070 0 + 627 PROC 64 ARG HN H 0.310000 1.00800 0 + 628 PROC 64 ARG CA CT1 0.700000E-01 12.0110 0 + 629 PROC 64 ARG HA HB1 0.900000E-01 1.00800 0 + 630 PROC 64 ARG CB CT2 -0.180000 12.0110 0 + 631 PROC 64 ARG HB1 HA2 0.900000E-01 1.00800 0 + 632 PROC 64 ARG HB2 HA2 0.900000E-01 1.00800 0 + 633 PROC 64 ARG CG CT2 -0.180000 12.0110 0 + 634 PROC 64 ARG HG1 HA2 0.900000E-01 1.00800 0 + 635 PROC 64 ARG HG2 HA2 0.900000E-01 1.00800 0 + 636 PROC 64 ARG CD CT2 0.200000 12.0110 0 + 637 PROC 64 ARG HD1 HA2 0.900000E-01 1.00800 0 + 638 PROC 64 ARG HD2 HA2 0.900000E-01 1.00800 0 + 639 PROC 64 ARG NE NC2 -0.700000 14.0070 0 + 640 PROC 64 ARG HE HC 0.440000 1.00800 0 + 641 PROC 64 ARG CZ C 0.640000 12.0110 0 + 642 PROC 64 ARG NH1 NC2 -0.800000 14.0070 0 + 643 PROC 64 ARG HH11 HC 0.460000 1.00800 0 + 644 PROC 64 ARG HH12 HC 0.460000 1.00800 0 + 645 PROC 64 ARG NH2 NC2 -0.800000 14.0070 0 + 646 PROC 64 ARG HH21 HC 0.460000 1.00800 0 + 647 PROC 64 ARG HH22 HC 0.460000 1.00800 0 + 648 PROC 64 ARG C C 0.510000 12.0110 0 + 649 PROC 64 ARG O O -0.510000 15.9990 0 + 650 PROC 65 ALA N NH1 -0.470000 14.0070 0 + 651 PROC 65 ALA HN H 0.310000 1.00800 0 + 652 PROC 65 ALA CA CT1 0.700000E-01 12.0110 0 + 653 PROC 65 ALA HA HB1 0.900000E-01 1.00800 0 + 654 PROC 65 ALA CB CT3 -0.270000 12.0110 0 + 655 PROC 65 ALA HB1 HA3 0.900000E-01 1.00800 0 + 656 PROC 65 ALA HB2 HA3 0.900000E-01 1.00800 0 + 657 PROC 65 ALA HB3 HA3 0.900000E-01 1.00800 0 + 658 PROC 65 ALA C C 0.510000 12.0110 0 + 659 PROC 65 ALA O O -0.510000 15.9990 0 + 660 PROC 66 LEU N NH1 -0.470000 14.0070 0 + 661 PROC 66 LEU HN H 0.310000 1.00800 0 + 662 PROC 66 LEU CA CT1 0.700000E-01 12.0110 0 + 663 PROC 66 LEU HA HB1 0.900000E-01 1.00800 0 + 664 PROC 66 LEU CB CT2 -0.180000 12.0110 0 + 665 PROC 66 LEU HB1 HA2 0.900000E-01 1.00800 0 + 666 PROC 66 LEU HB2 HA2 0.900000E-01 1.00800 0 + 667 PROC 66 LEU CG CT1 -0.900000E-01 12.0110 0 + 668 PROC 66 LEU HG HA1 0.900000E-01 1.00800 0 + 669 PROC 66 LEU CD1 CT3 -0.270000 12.0110 0 + 670 PROC 66 LEU HD11 HA3 0.900000E-01 1.00800 0 + 671 PROC 66 LEU HD12 HA3 0.900000E-01 1.00800 0 + 672 PROC 66 LEU HD13 HA3 0.900000E-01 1.00800 0 + 673 PROC 66 LEU CD2 CT3 -0.270000 12.0110 0 + 674 PROC 66 LEU HD21 HA3 0.900000E-01 1.00800 0 + 675 PROC 66 LEU HD22 HA3 0.900000E-01 1.00800 0 + 676 PROC 66 LEU HD23 HA3 0.900000E-01 1.00800 0 + 677 PROC 66 LEU C C 0.510000 12.0110 0 + 678 PROC 66 LEU O O -0.510000 15.9990 0 + 679 PROC 67 TRP N NH1 -0.470000 14.0070 0 + 680 PROC 67 TRP HN H 0.310000 1.00800 0 + 681 PROC 67 TRP CA CT1 0.700000E-01 12.0110 0 + 682 PROC 67 TRP HA HB1 0.900000E-01 1.00800 0 + 683 PROC 67 TRP CB CT2 -0.180000 12.0110 0 + 684 PROC 67 TRP HB1 HA2 0.900000E-01 1.00800 0 + 685 PROC 67 TRP HB2 HA2 0.900000E-01 1.00800 0 + 686 PROC 67 TRP CG CY -0.300000E-01 12.0110 0 + 687 PROC 67 TRP CD1 CA -0.150000 12.0110 0 + 688 PROC 67 TRP HD1 HP 0.220000 1.00800 0 + 689 PROC 67 TRP NE1 NY -0.510000 14.0070 0 + 690 PROC 67 TRP HE1 H 0.370000 1.00800 0 + 691 PROC 67 TRP CE2 CPT 0.240000 12.0110 0 + 692 PROC 67 TRP CD2 CPT 0.110000 12.0110 0 + 693 PROC 67 TRP CE3 CAI -0.250000 12.0110 0 + 694 PROC 67 TRP HE3 HP 0.170000 1.00800 0 + 695 PROC 67 TRP CZ3 CA -0.200000 12.0110 0 + 696 PROC 67 TRP HZ3 HP 0.140000 1.00800 0 + 697 PROC 67 TRP CZ2 CAI -0.270000 12.0110 0 + 698 PROC 67 TRP HZ2 HP 0.160000 1.00800 0 + 699 PROC 67 TRP CH2 CA -0.140000 12.0110 0 + 700 PROC 67 TRP HH2 HP 0.140000 1.00800 0 + 701 PROC 67 TRP C C 0.510000 12.0110 0 + 702 PROC 67 TRP O O -0.510000 15.9990 0 + 703 PROC 68 TRP N NH1 -0.470000 14.0070 0 + 704 PROC 68 TRP HN H 0.310000 1.00800 0 + 705 PROC 68 TRP CA CT1 0.700000E-01 12.0110 0 + 706 PROC 68 TRP HA HB1 0.900000E-01 1.00800 0 + 707 PROC 68 TRP CB CT2 -0.180000 12.0110 0 + 708 PROC 68 TRP HB1 HA2 0.900000E-01 1.00800 0 + 709 PROC 68 TRP HB2 HA2 0.900000E-01 1.00800 0 + 710 PROC 68 TRP CG CY -0.300000E-01 12.0110 0 + 711 PROC 68 TRP CD1 CA -0.150000 12.0110 0 + 712 PROC 68 TRP HD1 HP 0.220000 1.00800 0 + 713 PROC 68 TRP NE1 NY -0.510000 14.0070 0 + 714 PROC 68 TRP HE1 H 0.370000 1.00800 0 + 715 PROC 68 TRP CE2 CPT 0.240000 12.0110 0 + 716 PROC 68 TRP CD2 CPT 0.110000 12.0110 0 + 717 PROC 68 TRP CE3 CAI -0.250000 12.0110 0 + 718 PROC 68 TRP HE3 HP 0.170000 1.00800 0 + 719 PROC 68 TRP CZ3 CA -0.200000 12.0110 0 + 720 PROC 68 TRP HZ3 HP 0.140000 1.00800 0 + 721 PROC 68 TRP CZ2 CAI -0.270000 12.0110 0 + 722 PROC 68 TRP HZ2 HP 0.160000 1.00800 0 + 723 PROC 68 TRP CH2 CA -0.140000 12.0110 0 + 724 PROC 68 TRP HH2 HP 0.140000 1.00800 0 + 725 PROC 68 TRP C C 0.510000 12.0110 0 + 726 PROC 68 TRP O O -0.510000 15.9990 0 + 727 PROC 69 SER N NH1 -0.470000 14.0070 0 + 728 PROC 69 SER HN H 0.310000 1.00800 0 + 729 PROC 69 SER CA CT1 0.700000E-01 12.0110 0 + 730 PROC 69 SER HA HB1 0.900000E-01 1.00800 0 + 731 PROC 69 SER CB CT2 0.500000E-01 12.0110 0 + 732 PROC 69 SER HB1 HA2 0.900000E-01 1.00800 0 + 733 PROC 69 SER HB2 HA2 0.900000E-01 1.00800 0 + 734 PROC 69 SER OG OH1 -0.660000 15.9990 0 + 735 PROC 69 SER HG1 H 0.430000 1.00800 0 + 736 PROC 69 SER C C 0.510000 12.0110 0 + 737 PROC 69 SER O O -0.510000 15.9990 0 + 738 PROC 70 VAL N NH1 -0.470000 14.0070 0 + 739 PROC 70 VAL HN H 0.310000 1.00800 0 + 740 PROC 70 VAL CA CT1 0.700000E-01 12.0110 0 + 741 PROC 70 VAL HA HB1 0.900000E-01 1.00800 0 + 742 PROC 70 VAL CB CT1 -0.900000E-01 12.0110 0 + 743 PROC 70 VAL HB HA1 0.900000E-01 1.00800 0 + 744 PROC 70 VAL CG1 CT3 -0.270000 12.0110 0 + 745 PROC 70 VAL HG11 HA3 0.900000E-01 1.00800 0 + 746 PROC 70 VAL HG12 HA3 0.900000E-01 1.00800 0 + 747 PROC 70 VAL HG13 HA3 0.900000E-01 1.00800 0 + 748 PROC 70 VAL CG2 CT3 -0.270000 12.0110 0 + 749 PROC 70 VAL HG21 HA3 0.900000E-01 1.00800 0 + 750 PROC 70 VAL HG22 HA3 0.900000E-01 1.00800 0 + 751 PROC 70 VAL HG23 HA3 0.900000E-01 1.00800 0 + 752 PROC 70 VAL C C 0.510000 12.0110 0 + 753 PROC 70 VAL O O -0.510000 15.9990 0 + 754 PROC 71 GLU N NH1 -0.470000 14.0070 0 + 755 PROC 71 GLU HN H 0.310000 1.00800 0 + 756 PROC 71 GLU CA CT1 0.700000E-01 12.0110 0 + 757 PROC 71 GLU HA HB1 0.900000E-01 1.00800 0 + 758 PROC 71 GLU CB CT2A -0.180000 12.0110 0 + 759 PROC 71 GLU HB1 HA2 0.900000E-01 1.00800 0 + 760 PROC 71 GLU HB2 HA2 0.900000E-01 1.00800 0 + 761 PROC 71 GLU CG CT2 -0.210000 12.0110 0 + 762 PROC 71 GLU HG1 HA2 0.900000E-01 1.00800 0 + 763 PROC 71 GLU HG2 HA2 0.900000E-01 1.00800 0 + 764 PROC 71 GLU CD CD 0.750000 12.0110 0 + 765 PROC 71 GLU OE1 OB -0.550000 15.9990 0 + 766 PROC 71 GLU OE2 OH1 -0.610000 15.9990 0 + 767 PROC 71 GLU HE2 H 0.440000 1.00800 0 + 768 PROC 71 GLU C C 0.510000 12.0110 0 + 769 PROC 71 GLU O O -0.510000 15.9990 0 + 770 PROC 72 THR N NH1 -0.470000 14.0070 0 + 771 PROC 72 THR HN H 0.310000 1.00800 0 + 772 PROC 72 THR CA CT1 0.700000E-01 12.0110 0 + 773 PROC 72 THR HA HB1 0.900000E-01 1.00800 0 + 774 PROC 72 THR CB CT1 0.140000 12.0110 0 + 775 PROC 72 THR HB HA1 0.900000E-01 1.00800 0 + 776 PROC 72 THR OG1 OH1 -0.660000 15.9990 0 + 777 PROC 72 THR HG1 H 0.430000 1.00800 0 + 778 PROC 72 THR CG2 CT3 -0.270000 12.0110 0 + 779 PROC 72 THR HG21 HA3 0.900000E-01 1.00800 0 + 780 PROC 72 THR HG22 HA3 0.900000E-01 1.00800 0 + 781 PROC 72 THR HG23 HA3 0.900000E-01 1.00800 0 + 782 PROC 72 THR C C 0.510000 12.0110 0 + 783 PROC 72 THR O O -0.510000 15.9990 0 + 784 PROC 73 ALA N NH1 -0.470000 14.0070 0 + 785 PROC 73 ALA HN H 0.310000 1.00800 0 + 786 PROC 73 ALA CA CT1 0.700000E-01 12.0110 0 + 787 PROC 73 ALA HA HB1 0.900000E-01 1.00800 0 + 788 PROC 73 ALA CB CT3 -0.270000 12.0110 0 + 789 PROC 73 ALA HB1 HA3 0.900000E-01 1.00800 0 + 790 PROC 73 ALA HB2 HA3 0.900000E-01 1.00800 0 + 791 PROC 73 ALA HB3 HA3 0.900000E-01 1.00800 0 + 792 PROC 73 ALA C C 0.510000 12.0110 0 + 793 PROC 73 ALA O O -0.510000 15.9990 0 + 794 PROC 74 THR N NH1 -0.470000 14.0070 0 + 795 PROC 74 THR HN H 0.310000 1.00800 0 + 796 PROC 74 THR CA CT1 0.700000E-01 12.0110 0 + 797 PROC 74 THR HA HB1 0.900000E-01 1.00800 0 + 798 PROC 74 THR CB CT1 0.140000 12.0110 0 + 799 PROC 74 THR HB HA1 0.900000E-01 1.00800 0 + 800 PROC 74 THR OG1 OH1 -0.660000 15.9990 0 + 801 PROC 74 THR HG1 H 0.430000 1.00800 0 + 802 PROC 74 THR CG2 CT3 -0.270000 12.0110 0 + 803 PROC 74 THR HG21 HA3 0.900000E-01 1.00800 0 + 804 PROC 74 THR HG22 HA3 0.900000E-01 1.00800 0 + 805 PROC 74 THR HG23 HA3 0.900000E-01 1.00800 0 + 806 PROC 74 THR C C 0.510000 12.0110 0 + 807 PROC 74 THR O O -0.510000 15.9990 0 + 808 PROC 75 THR N NH1 -0.470000 14.0070 0 + 809 PROC 75 THR HN H 0.310000 1.00800 0 + 810 PROC 75 THR CA CT1 0.700000E-01 12.0110 0 + 811 PROC 75 THR HA HB1 0.900000E-01 1.00800 0 + 812 PROC 75 THR CB CT1 0.140000 12.0110 0 + 813 PROC 75 THR HB HA1 0.900000E-01 1.00800 0 + 814 PROC 75 THR OG1 OH1 -0.660000 15.9990 0 + 815 PROC 75 THR HG1 H 0.430000 1.00800 0 + 816 PROC 75 THR CG2 CT3 -0.270000 12.0110 0 + 817 PROC 75 THR HG21 HA3 0.900000E-01 1.00800 0 + 818 PROC 75 THR HG22 HA3 0.900000E-01 1.00800 0 + 819 PROC 75 THR HG23 HA3 0.900000E-01 1.00800 0 + 820 PROC 75 THR C C 0.510000 12.0110 0 + 821 PROC 75 THR O O -0.510000 15.9990 0 + 822 PROC 76 VAL N NH1 -0.470000 14.0070 0 + 823 PROC 76 VAL HN H 0.310000 1.00800 0 + 824 PROC 76 VAL CA CT1 0.700000E-01 12.0110 0 + 825 PROC 76 VAL HA HB1 0.900000E-01 1.00800 0 + 826 PROC 76 VAL CB CT1 -0.900000E-01 12.0110 0 + 827 PROC 76 VAL HB HA1 0.900000E-01 1.00800 0 + 828 PROC 76 VAL CG1 CT3 -0.270000 12.0110 0 + 829 PROC 76 VAL HG11 HA3 0.900000E-01 1.00800 0 + 830 PROC 76 VAL HG12 HA3 0.900000E-01 1.00800 0 + 831 PROC 76 VAL HG13 HA3 0.900000E-01 1.00800 0 + 832 PROC 76 VAL CG2 CT3 -0.270000 12.0110 0 + 833 PROC 76 VAL HG21 HA3 0.900000E-01 1.00800 0 + 834 PROC 76 VAL HG22 HA3 0.900000E-01 1.00800 0 + 835 PROC 76 VAL HG23 HA3 0.900000E-01 1.00800 0 + 836 PROC 76 VAL C C 0.510000 12.0110 0 + 837 PROC 76 VAL O O -0.510000 15.9990 0 + 838 PROC 77 GLY N NH1 -0.470000 14.0070 0 + 839 PROC 77 GLY HN H 0.310000 1.00800 0 + 840 PROC 77 GLY CA CT2 -0.200000E-01 12.0110 0 + 841 PROC 77 GLY HA1 HB2 0.900000E-01 1.00800 0 + 842 PROC 77 GLY HA2 HB2 0.900000E-01 1.00800 0 + 843 PROC 77 GLY C C 0.510000 12.0110 0 + 844 PROC 77 GLY O O -0.510000 15.9990 0 + 845 PROC 78 TYR N NH1 -0.470000 14.0070 0 + 846 PROC 78 TYR HN H 0.310000 1.00800 0 + 847 PROC 78 TYR CA CT1 0.700000E-01 12.0110 0 + 848 PROC 78 TYR HA HB1 0.900000E-01 1.00800 0 + 849 PROC 78 TYR CB CT2 -0.180000 12.0110 0 + 850 PROC 78 TYR HB1 HA2 0.900000E-01 1.00800 0 + 851 PROC 78 TYR HB2 HA2 0.900000E-01 1.00800 0 + 852 PROC 78 TYR CG CA 0.00000 12.0110 0 + 853 PROC 78 TYR CD1 CA -0.115000 12.0110 0 + 854 PROC 78 TYR HD1 HP 0.115000 1.00800 0 + 855 PROC 78 TYR CE1 CA -0.115000 12.0110 0 + 856 PROC 78 TYR HE1 HP 0.115000 1.00800 0 + 857 PROC 78 TYR CZ CA 0.110000 12.0110 0 + 858 PROC 78 TYR OH OH1 -0.540000 15.9990 0 + 859 PROC 78 TYR HH H 0.430000 1.00800 0 + 860 PROC 78 TYR CD2 CA -0.115000 12.0110 0 + 861 PROC 78 TYR HD2 HP 0.115000 1.00800 0 + 862 PROC 78 TYR CE2 CA -0.115000 12.0110 0 + 863 PROC 78 TYR HE2 HP 0.115000 1.00800 0 + 864 PROC 78 TYR C C 0.510000 12.0110 0 + 865 PROC 78 TYR O O -0.510000 15.9990 0 + 866 PROC 79 GLY N NH1 -0.470000 14.0070 0 + 867 PROC 79 GLY HN H 0.310000 1.00800 0 + 868 PROC 79 GLY CA CT2 -0.200000E-01 12.0110 0 + 869 PROC 79 GLY HA1 HB2 0.900000E-01 1.00800 0 + 870 PROC 79 GLY HA2 HB2 0.900000E-01 1.00800 0 + 871 PROC 79 GLY C C 0.510000 12.0110 0 + 872 PROC 79 GLY O O -0.510000 15.9990 0 + 873 PROC 80 ASP N NH1 -0.470000 14.0070 0 + 874 PROC 80 ASP HN H 0.310000 1.00800 0 + 875 PROC 80 ASP CA CT1 0.700000E-01 12.0110 0 + 876 PROC 80 ASP HA HB1 0.900000E-01 1.00800 0 + 877 PROC 80 ASP CB CT2A -0.280000 12.0110 0 + 878 PROC 80 ASP HB1 HA2 0.900000E-01 1.00800 0 + 879 PROC 80 ASP HB2 HA2 0.900000E-01 1.00800 0 + 880 PROC 80 ASP CG CC 0.620000 12.0110 0 + 881 PROC 80 ASP OD1 OC -0.760000 15.9990 0 + 882 PROC 80 ASP OD2 OC -0.760000 15.9990 0 + 883 PROC 80 ASP C C 0.510000 12.0110 0 + 884 PROC 80 ASP O O -0.510000 15.9990 0 + 885 PROC 81 LEU N NH1 -0.470000 14.0070 0 + 886 PROC 81 LEU HN H 0.310000 1.00800 0 + 887 PROC 81 LEU CA CT1 0.700000E-01 12.0110 0 + 888 PROC 81 LEU HA HB1 0.900000E-01 1.00800 0 + 889 PROC 81 LEU CB CT2 -0.180000 12.0110 0 + 890 PROC 81 LEU HB1 HA2 0.900000E-01 1.00800 0 + 891 PROC 81 LEU HB2 HA2 0.900000E-01 1.00800 0 + 892 PROC 81 LEU CG CT1 -0.900000E-01 12.0110 0 + 893 PROC 81 LEU HG HA1 0.900000E-01 1.00800 0 + 894 PROC 81 LEU CD1 CT3 -0.270000 12.0110 0 + 895 PROC 81 LEU HD11 HA3 0.900000E-01 1.00800 0 + 896 PROC 81 LEU HD12 HA3 0.900000E-01 1.00800 0 + 897 PROC 81 LEU HD13 HA3 0.900000E-01 1.00800 0 + 898 PROC 81 LEU CD2 CT3 -0.270000 12.0110 0 + 899 PROC 81 LEU HD21 HA3 0.900000E-01 1.00800 0 + 900 PROC 81 LEU HD22 HA3 0.900000E-01 1.00800 0 + 901 PROC 81 LEU HD23 HA3 0.900000E-01 1.00800 0 + 902 PROC 81 LEU C C 0.510000 12.0110 0 + 903 PROC 81 LEU O O -0.510000 15.9990 0 + 904 PROC 82 TYR N NH1 -0.470000 14.0070 0 + 905 PROC 82 TYR HN H 0.310000 1.00800 0 + 906 PROC 82 TYR CA CT1 0.700000E-01 12.0110 0 + 907 PROC 82 TYR HA HB1 0.900000E-01 1.00800 0 + 908 PROC 82 TYR CB CT2 -0.180000 12.0110 0 + 909 PROC 82 TYR HB1 HA2 0.900000E-01 1.00800 0 + 910 PROC 82 TYR HB2 HA2 0.900000E-01 1.00800 0 + 911 PROC 82 TYR CG CA 0.00000 12.0110 0 + 912 PROC 82 TYR CD1 CA -0.115000 12.0110 0 + 913 PROC 82 TYR HD1 HP 0.115000 1.00800 0 + 914 PROC 82 TYR CE1 CA -0.115000 12.0110 0 + 915 PROC 82 TYR HE1 HP 0.115000 1.00800 0 + 916 PROC 82 TYR CZ CA 0.110000 12.0110 0 + 917 PROC 82 TYR OH OH1 -0.540000 15.9990 0 + 918 PROC 82 TYR HH H 0.430000 1.00800 0 + 919 PROC 82 TYR CD2 CA -0.115000 12.0110 0 + 920 PROC 82 TYR HD2 HP 0.115000 1.00800 0 + 921 PROC 82 TYR CE2 CA -0.115000 12.0110 0 + 922 PROC 82 TYR HE2 HP 0.115000 1.00800 0 + 923 PROC 82 TYR C C 0.510000 12.0110 0 + 924 PROC 82 TYR O O -0.510000 15.9990 0 + 925 PROC 83 PRO N N -0.290000 14.0070 0 + 926 PROC 83 PRO CD CP3 0.00000 12.0110 0 + 927 PROC 83 PRO HD1 HA2 0.900000E-01 1.00800 0 + 928 PROC 83 PRO HD2 HA2 0.900000E-01 1.00800 0 + 929 PROC 83 PRO CA CP1 0.200000E-01 12.0110 0 + 930 PROC 83 PRO HA HB1 0.900000E-01 1.00800 0 + 931 PROC 83 PRO CB CP2 -0.180000 12.0110 0 + 932 PROC 83 PRO HB1 HA2 0.900000E-01 1.00800 0 + 933 PROC 83 PRO HB2 HA2 0.900000E-01 1.00800 0 + 934 PROC 83 PRO CG CP2 -0.180000 12.0110 0 + 935 PROC 83 PRO HG1 HA2 0.900000E-01 1.00800 0 + 936 PROC 83 PRO HG2 HA2 0.900000E-01 1.00800 0 + 937 PROC 83 PRO C C 0.510000 12.0110 0 + 938 PROC 83 PRO O O -0.510000 15.9990 0 + 939 PROC 84 VAL N NH1 -0.470000 14.0070 0 + 940 PROC 84 VAL HN H 0.310000 1.00800 0 + 941 PROC 84 VAL CA CT1 0.700000E-01 12.0110 0 + 942 PROC 84 VAL HA HB1 0.900000E-01 1.00800 0 + 943 PROC 84 VAL CB CT1 -0.900000E-01 12.0110 0 + 944 PROC 84 VAL HB HA1 0.900000E-01 1.00800 0 + 945 PROC 84 VAL CG1 CT3 -0.270000 12.0110 0 + 946 PROC 84 VAL HG11 HA3 0.900000E-01 1.00800 0 + 947 PROC 84 VAL HG12 HA3 0.900000E-01 1.00800 0 + 948 PROC 84 VAL HG13 HA3 0.900000E-01 1.00800 0 + 949 PROC 84 VAL CG2 CT3 -0.270000 12.0110 0 + 950 PROC 84 VAL HG21 HA3 0.900000E-01 1.00800 0 + 951 PROC 84 VAL HG22 HA3 0.900000E-01 1.00800 0 + 952 PROC 84 VAL HG23 HA3 0.900000E-01 1.00800 0 + 953 PROC 84 VAL C C 0.510000 12.0110 0 + 954 PROC 84 VAL O O -0.510000 15.9990 0 + 955 PROC 85 THR N NH1 -0.470000 14.0070 0 + 956 PROC 85 THR HN H 0.310000 1.00800 0 + 957 PROC 85 THR CA CT1 0.700000E-01 12.0110 0 + 958 PROC 85 THR HA HB1 0.900000E-01 1.00800 0 + 959 PROC 85 THR CB CT1 0.140000 12.0110 0 + 960 PROC 85 THR HB HA1 0.900000E-01 1.00800 0 + 961 PROC 85 THR OG1 OH1 -0.660000 15.9990 0 + 962 PROC 85 THR HG1 H 0.430000 1.00800 0 + 963 PROC 85 THR CG2 CT3 -0.270000 12.0110 0 + 964 PROC 85 THR HG21 HA3 0.900000E-01 1.00800 0 + 965 PROC 85 THR HG22 HA3 0.900000E-01 1.00800 0 + 966 PROC 85 THR HG23 HA3 0.900000E-01 1.00800 0 + 967 PROC 85 THR C C 0.510000 12.0110 0 + 968 PROC 85 THR O O -0.510000 15.9990 0 + 969 PROC 86 LEU N NH1 -0.470000 14.0070 0 + 970 PROC 86 LEU HN H 0.310000 1.00800 0 + 971 PROC 86 LEU CA CT1 0.700000E-01 12.0110 0 + 972 PROC 86 LEU HA HB1 0.900000E-01 1.00800 0 + 973 PROC 86 LEU CB CT2 -0.180000 12.0110 0 + 974 PROC 86 LEU HB1 HA2 0.900000E-01 1.00800 0 + 975 PROC 86 LEU HB2 HA2 0.900000E-01 1.00800 0 + 976 PROC 86 LEU CG CT1 -0.900000E-01 12.0110 0 + 977 PROC 86 LEU HG HA1 0.900000E-01 1.00800 0 + 978 PROC 86 LEU CD1 CT3 -0.270000 12.0110 0 + 979 PROC 86 LEU HD11 HA3 0.900000E-01 1.00800 0 + 980 PROC 86 LEU HD12 HA3 0.900000E-01 1.00800 0 + 981 PROC 86 LEU HD13 HA3 0.900000E-01 1.00800 0 + 982 PROC 86 LEU CD2 CT3 -0.270000 12.0110 0 + 983 PROC 86 LEU HD21 HA3 0.900000E-01 1.00800 0 + 984 PROC 86 LEU HD22 HA3 0.900000E-01 1.00800 0 + 985 PROC 86 LEU HD23 HA3 0.900000E-01 1.00800 0 + 986 PROC 86 LEU C C 0.510000 12.0110 0 + 987 PROC 86 LEU O O -0.510000 15.9990 0 + 988 PROC 87 TRP N NH1 -0.470000 14.0070 0 + 989 PROC 87 TRP HN H 0.310000 1.00800 0 + 990 PROC 87 TRP CA CT1 0.700000E-01 12.0110 0 + 991 PROC 87 TRP HA HB1 0.900000E-01 1.00800 0 + 992 PROC 87 TRP CB CT2 -0.180000 12.0110 0 + 993 PROC 87 TRP HB1 HA2 0.900000E-01 1.00800 0 + 994 PROC 87 TRP HB2 HA2 0.900000E-01 1.00800 0 + 995 PROC 87 TRP CG CY -0.300000E-01 12.0110 0 + 996 PROC 87 TRP CD1 CA -0.150000 12.0110 0 + 997 PROC 87 TRP HD1 HP 0.220000 1.00800 0 + 998 PROC 87 TRP NE1 NY -0.510000 14.0070 0 + 999 PROC 87 TRP HE1 H 0.370000 1.00800 0 + 1000 PROC 87 TRP CE2 CPT 0.240000 12.0110 0 + 1001 PROC 87 TRP CD2 CPT 0.110000 12.0110 0 + 1002 PROC 87 TRP CE3 CAI -0.250000 12.0110 0 + 1003 PROC 87 TRP HE3 HP 0.170000 1.00800 0 + 1004 PROC 87 TRP CZ3 CA -0.200000 12.0110 0 + 1005 PROC 87 TRP HZ3 HP 0.140000 1.00800 0 + 1006 PROC 87 TRP CZ2 CAI -0.270000 12.0110 0 + 1007 PROC 87 TRP HZ2 HP 0.160000 1.00800 0 + 1008 PROC 87 TRP CH2 CA -0.140000 12.0110 0 + 1009 PROC 87 TRP HH2 HP 0.140000 1.00800 0 + 1010 PROC 87 TRP C C 0.510000 12.0110 0 + 1011 PROC 87 TRP O O -0.510000 15.9990 0 + 1012 PROC 88 GLY N NH1 -0.470000 14.0070 0 + 1013 PROC 88 GLY HN H 0.310000 1.00800 0 + 1014 PROC 88 GLY CA CT2 -0.200000E-01 12.0110 0 + 1015 PROC 88 GLY HA1 HB2 0.900000E-01 1.00800 0 + 1016 PROC 88 GLY HA2 HB2 0.900000E-01 1.00800 0 + 1017 PROC 88 GLY C C 0.510000 12.0110 0 + 1018 PROC 88 GLY O O -0.510000 15.9990 0 + 1019 PROC 89 ARG N NH1 -0.470000 14.0070 0 + 1020 PROC 89 ARG HN H 0.310000 1.00800 0 + 1021 PROC 89 ARG CA CT1 0.700000E-01 12.0110 0 + 1022 PROC 89 ARG HA HB1 0.900000E-01 1.00800 0 + 1023 PROC 89 ARG CB CT2 -0.180000 12.0110 0 + 1024 PROC 89 ARG HB1 HA2 0.900000E-01 1.00800 0 + 1025 PROC 89 ARG HB2 HA2 0.900000E-01 1.00800 0 + 1026 PROC 89 ARG CG CT2 -0.180000 12.0110 0 + 1027 PROC 89 ARG HG1 HA2 0.900000E-01 1.00800 0 + 1028 PROC 89 ARG HG2 HA2 0.900000E-01 1.00800 0 + 1029 PROC 89 ARG CD CT2 0.200000 12.0110 0 + 1030 PROC 89 ARG HD1 HA2 0.900000E-01 1.00800 0 + 1031 PROC 89 ARG HD2 HA2 0.900000E-01 1.00800 0 + 1032 PROC 89 ARG NE NC2 -0.700000 14.0070 0 + 1033 PROC 89 ARG HE HC 0.440000 1.00800 0 + 1034 PROC 89 ARG CZ C 0.640000 12.0110 0 + 1035 PROC 89 ARG NH1 NC2 -0.800000 14.0070 0 + 1036 PROC 89 ARG HH11 HC 0.460000 1.00800 0 + 1037 PROC 89 ARG HH12 HC 0.460000 1.00800 0 + 1038 PROC 89 ARG NH2 NC2 -0.800000 14.0070 0 + 1039 PROC 89 ARG HH21 HC 0.460000 1.00800 0 + 1040 PROC 89 ARG HH22 HC 0.460000 1.00800 0 + 1041 PROC 89 ARG C C 0.510000 12.0110 0 + 1042 PROC 89 ARG O O -0.510000 15.9990 0 + 1043 PROC 90 CYS N NH1 -0.470000 14.0070 0 + 1044 PROC 90 CYS HN H 0.310000 1.00800 0 + 1045 PROC 90 CYS CA CT1 0.700000E-01 12.0110 0 + 1046 PROC 90 CYS HA HB1 0.900000E-01 1.00800 0 + 1047 PROC 90 CYS CB CT2 -0.110000 12.0110 0 + 1048 PROC 90 CYS HB1 HA2 0.900000E-01 1.00800 0 + 1049 PROC 90 CYS HB2 HA2 0.900000E-01 1.00800 0 + 1050 PROC 90 CYS SG S -0.230000 32.0600 0 + 1051 PROC 90 CYS HG1 HS 0.160000 1.00800 0 + 1052 PROC 90 CYS C C 0.510000 12.0110 0 + 1053 PROC 90 CYS O O -0.510000 15.9990 0 + 1054 PROC 91 VAL N NH1 -0.470000 14.0070 0 + 1055 PROC 91 VAL HN H 0.310000 1.00800 0 + 1056 PROC 91 VAL CA CT1 0.700000E-01 12.0110 0 + 1057 PROC 91 VAL HA HB1 0.900000E-01 1.00800 0 + 1058 PROC 91 VAL CB CT1 -0.900000E-01 12.0110 0 + 1059 PROC 91 VAL HB HA1 0.900000E-01 1.00800 0 + 1060 PROC 91 VAL CG1 CT3 -0.270000 12.0110 0 + 1061 PROC 91 VAL HG11 HA3 0.900000E-01 1.00800 0 + 1062 PROC 91 VAL HG12 HA3 0.900000E-01 1.00800 0 + 1063 PROC 91 VAL HG13 HA3 0.900000E-01 1.00800 0 + 1064 PROC 91 VAL CG2 CT3 -0.270000 12.0110 0 + 1065 PROC 91 VAL HG21 HA3 0.900000E-01 1.00800 0 + 1066 PROC 91 VAL HG22 HA3 0.900000E-01 1.00800 0 + 1067 PROC 91 VAL HG23 HA3 0.900000E-01 1.00800 0 + 1068 PROC 91 VAL C C 0.510000 12.0110 0 + 1069 PROC 91 VAL O O -0.510000 15.9990 0 + 1070 PROC 92 ALA N NH1 -0.470000 14.0070 0 + 1071 PROC 92 ALA HN H 0.310000 1.00800 0 + 1072 PROC 92 ALA CA CT1 0.700000E-01 12.0110 0 + 1073 PROC 92 ALA HA HB1 0.900000E-01 1.00800 0 + 1074 PROC 92 ALA CB CT3 -0.270000 12.0110 0 + 1075 PROC 92 ALA HB1 HA3 0.900000E-01 1.00800 0 + 1076 PROC 92 ALA HB2 HA3 0.900000E-01 1.00800 0 + 1077 PROC 92 ALA HB3 HA3 0.900000E-01 1.00800 0 + 1078 PROC 92 ALA C C 0.510000 12.0110 0 + 1079 PROC 92 ALA O O -0.510000 15.9990 0 + 1080 PROC 93 VAL N NH1 -0.470000 14.0070 0 + 1081 PROC 93 VAL HN H 0.310000 1.00800 0 + 1082 PROC 93 VAL CA CT1 0.700000E-01 12.0110 0 + 1083 PROC 93 VAL HA HB1 0.900000E-01 1.00800 0 + 1084 PROC 93 VAL CB CT1 -0.900000E-01 12.0110 0 + 1085 PROC 93 VAL HB HA1 0.900000E-01 1.00800 0 + 1086 PROC 93 VAL CG1 CT3 -0.270000 12.0110 0 + 1087 PROC 93 VAL HG11 HA3 0.900000E-01 1.00800 0 + 1088 PROC 93 VAL HG12 HA3 0.900000E-01 1.00800 0 + 1089 PROC 93 VAL HG13 HA3 0.900000E-01 1.00800 0 + 1090 PROC 93 VAL CG2 CT3 -0.270000 12.0110 0 + 1091 PROC 93 VAL HG21 HA3 0.900000E-01 1.00800 0 + 1092 PROC 93 VAL HG22 HA3 0.900000E-01 1.00800 0 + 1093 PROC 93 VAL HG23 HA3 0.900000E-01 1.00800 0 + 1094 PROC 93 VAL C C 0.510000 12.0110 0 + 1095 PROC 93 VAL O O -0.510000 15.9990 0 + 1096 PROC 94 VAL N NH1 -0.470000 14.0070 0 + 1097 PROC 94 VAL HN H 0.310000 1.00800 0 + 1098 PROC 94 VAL CA CT1 0.700000E-01 12.0110 0 + 1099 PROC 94 VAL HA HB1 0.900000E-01 1.00800 0 + 1100 PROC 94 VAL CB CT1 -0.900000E-01 12.0110 0 + 1101 PROC 94 VAL HB HA1 0.900000E-01 1.00800 0 + 1102 PROC 94 VAL CG1 CT3 -0.270000 12.0110 0 + 1103 PROC 94 VAL HG11 HA3 0.900000E-01 1.00800 0 + 1104 PROC 94 VAL HG12 HA3 0.900000E-01 1.00800 0 + 1105 PROC 94 VAL HG13 HA3 0.900000E-01 1.00800 0 + 1106 PROC 94 VAL CG2 CT3 -0.270000 12.0110 0 + 1107 PROC 94 VAL HG21 HA3 0.900000E-01 1.00800 0 + 1108 PROC 94 VAL HG22 HA3 0.900000E-01 1.00800 0 + 1109 PROC 94 VAL HG23 HA3 0.900000E-01 1.00800 0 + 1110 PROC 94 VAL C C 0.510000 12.0110 0 + 1111 PROC 94 VAL O O -0.510000 15.9990 0 + 1112 PROC 95 VAL N NH1 -0.470000 14.0070 0 + 1113 PROC 95 VAL HN H 0.310000 1.00800 0 + 1114 PROC 95 VAL CA CT1 0.700000E-01 12.0110 0 + 1115 PROC 95 VAL HA HB1 0.900000E-01 1.00800 0 + 1116 PROC 95 VAL CB CT1 -0.900000E-01 12.0110 0 + 1117 PROC 95 VAL HB HA1 0.900000E-01 1.00800 0 + 1118 PROC 95 VAL CG1 CT3 -0.270000 12.0110 0 + 1119 PROC 95 VAL HG11 HA3 0.900000E-01 1.00800 0 + 1120 PROC 95 VAL HG12 HA3 0.900000E-01 1.00800 0 + 1121 PROC 95 VAL HG13 HA3 0.900000E-01 1.00800 0 + 1122 PROC 95 VAL CG2 CT3 -0.270000 12.0110 0 + 1123 PROC 95 VAL HG21 HA3 0.900000E-01 1.00800 0 + 1124 PROC 95 VAL HG22 HA3 0.900000E-01 1.00800 0 + 1125 PROC 95 VAL HG23 HA3 0.900000E-01 1.00800 0 + 1126 PROC 95 VAL C C 0.510000 12.0110 0 + 1127 PROC 95 VAL O O -0.510000 15.9990 0 + 1128 PROC 96 MET N NH1 -0.470000 14.0070 0 + 1129 PROC 96 MET HN H 0.310000 1.00800 0 + 1130 PROC 96 MET CA CT1 0.700000E-01 12.0110 0 + 1131 PROC 96 MET HA HB1 0.900000E-01 1.00800 0 + 1132 PROC 96 MET CB CT2 -0.180000 12.0110 0 + 1133 PROC 96 MET HB1 HA2 0.900000E-01 1.00800 0 + 1134 PROC 96 MET HB2 HA2 0.900000E-01 1.00800 0 + 1135 PROC 96 MET CG CT2 -0.140000 12.0110 0 + 1136 PROC 96 MET HG1 HA2 0.900000E-01 1.00800 0 + 1137 PROC 96 MET HG2 HA2 0.900000E-01 1.00800 0 + 1138 PROC 96 MET SD S -0.900000E-01 32.0600 0 + 1139 PROC 96 MET CE CT3 -0.220000 12.0110 0 + 1140 PROC 96 MET HE1 HA3 0.900000E-01 1.00800 0 + 1141 PROC 96 MET HE2 HA3 0.900000E-01 1.00800 0 + 1142 PROC 96 MET HE3 HA3 0.900000E-01 1.00800 0 + 1143 PROC 96 MET C C 0.510000 12.0110 0 + 1144 PROC 96 MET O O -0.510000 15.9990 0 + 1145 PROC 97 VAL N NH1 -0.470000 14.0070 0 + 1146 PROC 97 VAL HN H 0.310000 1.00800 0 + 1147 PROC 97 VAL CA CT1 0.700000E-01 12.0110 0 + 1148 PROC 97 VAL HA HB1 0.900000E-01 1.00800 0 + 1149 PROC 97 VAL CB CT1 -0.900000E-01 12.0110 0 + 1150 PROC 97 VAL HB HA1 0.900000E-01 1.00800 0 + 1151 PROC 97 VAL CG1 CT3 -0.270000 12.0110 0 + 1152 PROC 97 VAL HG11 HA3 0.900000E-01 1.00800 0 + 1153 PROC 97 VAL HG12 HA3 0.900000E-01 1.00800 0 + 1154 PROC 97 VAL HG13 HA3 0.900000E-01 1.00800 0 + 1155 PROC 97 VAL CG2 CT3 -0.270000 12.0110 0 + 1156 PROC 97 VAL HG21 HA3 0.900000E-01 1.00800 0 + 1157 PROC 97 VAL HG22 HA3 0.900000E-01 1.00800 0 + 1158 PROC 97 VAL HG23 HA3 0.900000E-01 1.00800 0 + 1159 PROC 97 VAL C C 0.510000 12.0110 0 + 1160 PROC 97 VAL O O -0.510000 15.9990 0 + 1161 PROC 98 ALA N NH1 -0.470000 14.0070 0 + 1162 PROC 98 ALA HN H 0.310000 1.00800 0 + 1163 PROC 98 ALA CA CT1 0.700000E-01 12.0110 0 + 1164 PROC 98 ALA HA HB1 0.900000E-01 1.00800 0 + 1165 PROC 98 ALA CB CT3 -0.270000 12.0110 0 + 1166 PROC 98 ALA HB1 HA3 0.900000E-01 1.00800 0 + 1167 PROC 98 ALA HB2 HA3 0.900000E-01 1.00800 0 + 1168 PROC 98 ALA HB3 HA3 0.900000E-01 1.00800 0 + 1169 PROC 98 ALA C C 0.510000 12.0110 0 + 1170 PROC 98 ALA O O -0.510000 15.9990 0 + 1171 PROC 99 GLY N NH1 -0.470000 14.0070 0 + 1172 PROC 99 GLY HN H 0.310000 1.00800 0 + 1173 PROC 99 GLY CA CT2 -0.200000E-01 12.0110 0 + 1174 PROC 99 GLY HA1 HB2 0.900000E-01 1.00800 0 + 1175 PROC 99 GLY HA2 HB2 0.900000E-01 1.00800 0 + 1176 PROC 99 GLY C C 0.510000 12.0110 0 + 1177 PROC 99 GLY O O -0.510000 15.9990 0 + 1178 PROC 100 ILE N NH1 -0.470000 14.0070 0 + 1179 PROC 100 ILE HN H 0.310000 1.00800 0 + 1180 PROC 100 ILE CA CT1 0.700000E-01 12.0110 0 + 1181 PROC 100 ILE HA HB1 0.900000E-01 1.00800 0 + 1182 PROC 100 ILE CB CT1 -0.900000E-01 12.0110 0 + 1183 PROC 100 ILE HB HA1 0.900000E-01 1.00800 0 + 1184 PROC 100 ILE CG2 CT3 -0.270000 12.0110 0 + 1185 PROC 100 ILE HG21 HA3 0.900000E-01 1.00800 0 + 1186 PROC 100 ILE HG22 HA3 0.900000E-01 1.00800 0 + 1187 PROC 100 ILE HG23 HA3 0.900000E-01 1.00800 0 + 1188 PROC 100 ILE CG1 CT2 -0.180000 12.0110 0 + 1189 PROC 100 ILE HG11 HA2 0.900000E-01 1.00800 0 + 1190 PROC 100 ILE HG12 HA2 0.900000E-01 1.00800 0 + 1191 PROC 100 ILE CD CT3 -0.270000 12.0110 0 + 1192 PROC 100 ILE HD1 HA3 0.900000E-01 1.00800 0 + 1193 PROC 100 ILE HD2 HA3 0.900000E-01 1.00800 0 + 1194 PROC 100 ILE HD3 HA3 0.900000E-01 1.00800 0 + 1195 PROC 100 ILE C C 0.510000 12.0110 0 + 1196 PROC 100 ILE O O -0.510000 15.9990 0 + 1197 PROC 101 THR N NH1 -0.470000 14.0070 0 + 1198 PROC 101 THR HN H 0.310000 1.00800 0 + 1199 PROC 101 THR CA CT1 0.700000E-01 12.0110 0 + 1200 PROC 101 THR HA HB1 0.900000E-01 1.00800 0 + 1201 PROC 101 THR CB CT1 0.140000 12.0110 0 + 1202 PROC 101 THR HB HA1 0.900000E-01 1.00800 0 + 1203 PROC 101 THR OG1 OH1 -0.660000 15.9990 0 + 1204 PROC 101 THR HG1 H 0.430000 1.00800 0 + 1205 PROC 101 THR CG2 CT3 -0.270000 12.0110 0 + 1206 PROC 101 THR HG21 HA3 0.900000E-01 1.00800 0 + 1207 PROC 101 THR HG22 HA3 0.900000E-01 1.00800 0 + 1208 PROC 101 THR HG23 HA3 0.900000E-01 1.00800 0 + 1209 PROC 101 THR C C 0.510000 12.0110 0 + 1210 PROC 101 THR O O -0.510000 15.9990 0 + 1211 PROC 102 SER N NH1 -0.470000 14.0070 0 + 1212 PROC 102 SER HN H 0.310000 1.00800 0 + 1213 PROC 102 SER CA CT1 0.700000E-01 12.0110 0 + 1214 PROC 102 SER HA HB1 0.900000E-01 1.00800 0 + 1215 PROC 102 SER CB CT2 0.500000E-01 12.0110 0 + 1216 PROC 102 SER HB1 HA2 0.900000E-01 1.00800 0 + 1217 PROC 102 SER HB2 HA2 0.900000E-01 1.00800 0 + 1218 PROC 102 SER OG OH1 -0.660000 15.9990 0 + 1219 PROC 102 SER HG1 H 0.430000 1.00800 0 + 1220 PROC 102 SER C C 0.510000 12.0110 0 + 1221 PROC 102 SER O O -0.510000 15.9990 0 + 1222 PROC 103 PHE N NH1 -0.470000 14.0070 0 + 1223 PROC 103 PHE HN H 0.310000 1.00800 0 + 1224 PROC 103 PHE CA CT1 0.700000E-01 12.0110 0 + 1225 PROC 103 PHE HA HB1 0.900000E-01 1.00800 0 + 1226 PROC 103 PHE CB CT2 -0.180000 12.0110 0 + 1227 PROC 103 PHE HB1 HA2 0.900000E-01 1.00800 0 + 1228 PROC 103 PHE HB2 HA2 0.900000E-01 1.00800 0 + 1229 PROC 103 PHE CG CA 0.00000 12.0110 0 + 1230 PROC 103 PHE CD1 CA -0.115000 12.0110 0 + 1231 PROC 103 PHE HD1 HP 0.115000 1.00800 0 + 1232 PROC 103 PHE CE1 CA -0.115000 12.0110 0 + 1233 PROC 103 PHE HE1 HP 0.115000 1.00800 0 + 1234 PROC 103 PHE CZ CA -0.115000 12.0110 0 + 1235 PROC 103 PHE HZ HP 0.115000 1.00800 0 + 1236 PROC 103 PHE CD2 CA -0.115000 12.0110 0 + 1237 PROC 103 PHE HD2 HP 0.115000 1.00800 0 + 1238 PROC 103 PHE CE2 CA -0.115000 12.0110 0 + 1239 PROC 103 PHE HE2 HP 0.115000 1.00800 0 + 1240 PROC 103 PHE C C 0.510000 12.0110 0 + 1241 PROC 103 PHE O O -0.510000 15.9990 0 + 1242 PROC 104 GLY N NH1 -0.470000 14.0070 0 + 1243 PROC 104 GLY HN H 0.310000 1.00800 0 + 1244 PROC 104 GLY CA CT2 -0.200000E-01 12.0110 0 + 1245 PROC 104 GLY HA1 HB2 0.900000E-01 1.00800 0 + 1246 PROC 104 GLY HA2 HB2 0.900000E-01 1.00800 0 + 1247 PROC 104 GLY C C 0.510000 12.0110 0 + 1248 PROC 104 GLY O O -0.510000 15.9990 0 + 1249 PROC 105 LEU N NH1 -0.470000 14.0070 0 + 1250 PROC 105 LEU HN H 0.310000 1.00800 0 + 1251 PROC 105 LEU CA CT1 0.700000E-01 12.0110 0 + 1252 PROC 105 LEU HA HB1 0.900000E-01 1.00800 0 + 1253 PROC 105 LEU CB CT2 -0.180000 12.0110 0 + 1254 PROC 105 LEU HB1 HA2 0.900000E-01 1.00800 0 + 1255 PROC 105 LEU HB2 HA2 0.900000E-01 1.00800 0 + 1256 PROC 105 LEU CG CT1 -0.900000E-01 12.0110 0 + 1257 PROC 105 LEU HG HA1 0.900000E-01 1.00800 0 + 1258 PROC 105 LEU CD1 CT3 -0.270000 12.0110 0 + 1259 PROC 105 LEU HD11 HA3 0.900000E-01 1.00800 0 + 1260 PROC 105 LEU HD12 HA3 0.900000E-01 1.00800 0 + 1261 PROC 105 LEU HD13 HA3 0.900000E-01 1.00800 0 + 1262 PROC 105 LEU CD2 CT3 -0.270000 12.0110 0 + 1263 PROC 105 LEU HD21 HA3 0.900000E-01 1.00800 0 + 1264 PROC 105 LEU HD22 HA3 0.900000E-01 1.00800 0 + 1265 PROC 105 LEU HD23 HA3 0.900000E-01 1.00800 0 + 1266 PROC 105 LEU C C 0.510000 12.0110 0 + 1267 PROC 105 LEU O O -0.510000 15.9990 0 + 1268 PROC 106 VAL N NH1 -0.470000 14.0070 0 + 1269 PROC 106 VAL HN H 0.310000 1.00800 0 + 1270 PROC 106 VAL CA CT1 0.700000E-01 12.0110 0 + 1271 PROC 106 VAL HA HB1 0.900000E-01 1.00800 0 + 1272 PROC 106 VAL CB CT1 -0.900000E-01 12.0110 0 + 1273 PROC 106 VAL HB HA1 0.900000E-01 1.00800 0 + 1274 PROC 106 VAL CG1 CT3 -0.270000 12.0110 0 + 1275 PROC 106 VAL HG11 HA3 0.900000E-01 1.00800 0 + 1276 PROC 106 VAL HG12 HA3 0.900000E-01 1.00800 0 + 1277 PROC 106 VAL HG13 HA3 0.900000E-01 1.00800 0 + 1278 PROC 106 VAL CG2 CT3 -0.270000 12.0110 0 + 1279 PROC 106 VAL HG21 HA3 0.900000E-01 1.00800 0 + 1280 PROC 106 VAL HG22 HA3 0.900000E-01 1.00800 0 + 1281 PROC 106 VAL HG23 HA3 0.900000E-01 1.00800 0 + 1282 PROC 106 VAL C C 0.510000 12.0110 0 + 1283 PROC 106 VAL O O -0.510000 15.9990 0 + 1284 PROC 107 THR N NH1 -0.470000 14.0070 0 + 1285 PROC 107 THR HN H 0.310000 1.00800 0 + 1286 PROC 107 THR CA CT1 0.700000E-01 12.0110 0 + 1287 PROC 107 THR HA HB1 0.900000E-01 1.00800 0 + 1288 PROC 107 THR CB CT1 0.140000 12.0110 0 + 1289 PROC 107 THR HB HA1 0.900000E-01 1.00800 0 + 1290 PROC 107 THR OG1 OH1 -0.660000 15.9990 0 + 1291 PROC 107 THR HG1 H 0.430000 1.00800 0 + 1292 PROC 107 THR CG2 CT3 -0.270000 12.0110 0 + 1293 PROC 107 THR HG21 HA3 0.900000E-01 1.00800 0 + 1294 PROC 107 THR HG22 HA3 0.900000E-01 1.00800 0 + 1295 PROC 107 THR HG23 HA3 0.900000E-01 1.00800 0 + 1296 PROC 107 THR C C 0.510000 12.0110 0 + 1297 PROC 107 THR O O -0.510000 15.9990 0 + 1298 PROC 108 ALA N NH1 -0.470000 14.0070 0 + 1299 PROC 108 ALA HN H 0.310000 1.00800 0 + 1300 PROC 108 ALA CA CT1 0.700000E-01 12.0110 0 + 1301 PROC 108 ALA HA HB1 0.900000E-01 1.00800 0 + 1302 PROC 108 ALA CB CT3 -0.270000 12.0110 0 + 1303 PROC 108 ALA HB1 HA3 0.900000E-01 1.00800 0 + 1304 PROC 108 ALA HB2 HA3 0.900000E-01 1.00800 0 + 1305 PROC 108 ALA HB3 HA3 0.900000E-01 1.00800 0 + 1306 PROC 108 ALA C C 0.510000 12.0110 0 + 1307 PROC 108 ALA O O -0.510000 15.9990 0 + 1308 PROC 109 ALA N NH1 -0.470000 14.0070 0 + 1309 PROC 109 ALA HN H 0.310000 1.00800 0 + 1310 PROC 109 ALA CA CT1 0.700000E-01 12.0110 0 + 1311 PROC 109 ALA HA HB1 0.900000E-01 1.00800 0 + 1312 PROC 109 ALA CB CT3 -0.270000 12.0110 0 + 1313 PROC 109 ALA HB1 HA3 0.900000E-01 1.00800 0 + 1314 PROC 109 ALA HB2 HA3 0.900000E-01 1.00800 0 + 1315 PROC 109 ALA HB3 HA3 0.900000E-01 1.00800 0 + 1316 PROC 109 ALA C C 0.510000 12.0110 0 + 1317 PROC 109 ALA O O -0.510000 15.9990 0 + 1318 PROC 110 LEU N NH1 -0.470000 14.0070 0 + 1319 PROC 110 LEU HN H 0.310000 1.00800 0 + 1320 PROC 110 LEU CA CT1 0.700000E-01 12.0110 0 + 1321 PROC 110 LEU HA HB1 0.900000E-01 1.00800 0 + 1322 PROC 110 LEU CB CT2 -0.180000 12.0110 0 + 1323 PROC 110 LEU HB1 HA2 0.900000E-01 1.00800 0 + 1324 PROC 110 LEU HB2 HA2 0.900000E-01 1.00800 0 + 1325 PROC 110 LEU CG CT1 -0.900000E-01 12.0110 0 + 1326 PROC 110 LEU HG HA1 0.900000E-01 1.00800 0 + 1327 PROC 110 LEU CD1 CT3 -0.270000 12.0110 0 + 1328 PROC 110 LEU HD11 HA3 0.900000E-01 1.00800 0 + 1329 PROC 110 LEU HD12 HA3 0.900000E-01 1.00800 0 + 1330 PROC 110 LEU HD13 HA3 0.900000E-01 1.00800 0 + 1331 PROC 110 LEU CD2 CT3 -0.270000 12.0110 0 + 1332 PROC 110 LEU HD21 HA3 0.900000E-01 1.00800 0 + 1333 PROC 110 LEU HD22 HA3 0.900000E-01 1.00800 0 + 1334 PROC 110 LEU HD23 HA3 0.900000E-01 1.00800 0 + 1335 PROC 110 LEU C C 0.510000 12.0110 0 + 1336 PROC 110 LEU O O -0.510000 15.9990 0 + 1337 PROC 111 ALA N NH1 -0.470000 14.0070 0 + 1338 PROC 111 ALA HN H 0.310000 1.00800 0 + 1339 PROC 111 ALA CA CT1 0.700000E-01 12.0110 0 + 1340 PROC 111 ALA HA HB1 0.900000E-01 1.00800 0 + 1341 PROC 111 ALA CB CT3 -0.270000 12.0110 0 + 1342 PROC 111 ALA HB1 HA3 0.900000E-01 1.00800 0 + 1343 PROC 111 ALA HB2 HA3 0.900000E-01 1.00800 0 + 1344 PROC 111 ALA HB3 HA3 0.900000E-01 1.00800 0 + 1345 PROC 111 ALA C C 0.510000 12.0110 0 + 1346 PROC 111 ALA O O -0.510000 15.9990 0 + 1347 PROC 112 THR N NH1 -0.470000 14.0070 0 + 1348 PROC 112 THR HN H 0.310000 1.00800 0 + 1349 PROC 112 THR CA CT1 0.700000E-01 12.0110 0 + 1350 PROC 112 THR HA HB1 0.900000E-01 1.00800 0 + 1351 PROC 112 THR CB CT1 0.140000 12.0110 0 + 1352 PROC 112 THR HB HA1 0.900000E-01 1.00800 0 + 1353 PROC 112 THR OG1 OH1 -0.660000 15.9990 0 + 1354 PROC 112 THR HG1 H 0.430000 1.00800 0 + 1355 PROC 112 THR CG2 CT3 -0.270000 12.0110 0 + 1356 PROC 112 THR HG21 HA3 0.900000E-01 1.00800 0 + 1357 PROC 112 THR HG22 HA3 0.900000E-01 1.00800 0 + 1358 PROC 112 THR HG23 HA3 0.900000E-01 1.00800 0 + 1359 PROC 112 THR C C 0.510000 12.0110 0 + 1360 PROC 112 THR O O -0.510000 15.9990 0 + 1361 PROC 113 TRP N NH1 -0.470000 14.0070 0 + 1362 PROC 113 TRP HN H 0.310000 1.00800 0 + 1363 PROC 113 TRP CA CT1 0.700000E-01 12.0110 0 + 1364 PROC 113 TRP HA HB1 0.900000E-01 1.00800 0 + 1365 PROC 113 TRP CB CT2 -0.180000 12.0110 0 + 1366 PROC 113 TRP HB1 HA2 0.900000E-01 1.00800 0 + 1367 PROC 113 TRP HB2 HA2 0.900000E-01 1.00800 0 + 1368 PROC 113 TRP CG CY -0.300000E-01 12.0110 0 + 1369 PROC 113 TRP CD1 CA -0.150000 12.0110 0 + 1370 PROC 113 TRP HD1 HP 0.220000 1.00800 0 + 1371 PROC 113 TRP NE1 NY -0.510000 14.0070 0 + 1372 PROC 113 TRP HE1 H 0.370000 1.00800 0 + 1373 PROC 113 TRP CE2 CPT 0.240000 12.0110 0 + 1374 PROC 113 TRP CD2 CPT 0.110000 12.0110 0 + 1375 PROC 113 TRP CE3 CAI -0.250000 12.0110 0 + 1376 PROC 113 TRP HE3 HP 0.170000 1.00800 0 + 1377 PROC 113 TRP CZ3 CA -0.200000 12.0110 0 + 1378 PROC 113 TRP HZ3 HP 0.140000 1.00800 0 + 1379 PROC 113 TRP CZ2 CAI -0.270000 12.0110 0 + 1380 PROC 113 TRP HZ2 HP 0.160000 1.00800 0 + 1381 PROC 113 TRP CH2 CA -0.140000 12.0110 0 + 1382 PROC 113 TRP HH2 HP 0.140000 1.00800 0 + 1383 PROC 113 TRP C C 0.510000 12.0110 0 + 1384 PROC 113 TRP O O -0.510000 15.9990 0 + 1385 PROC 114 PHE N NH1 -0.470000 14.0070 0 + 1386 PROC 114 PHE HN H 0.310000 1.00800 0 + 1387 PROC 114 PHE CA CT1 0.700000E-01 12.0110 0 + 1388 PROC 114 PHE HA HB1 0.900000E-01 1.00800 0 + 1389 PROC 114 PHE CB CT2 -0.180000 12.0110 0 + 1390 PROC 114 PHE HB1 HA2 0.900000E-01 1.00800 0 + 1391 PROC 114 PHE HB2 HA2 0.900000E-01 1.00800 0 + 1392 PROC 114 PHE CG CA 0.00000 12.0110 0 + 1393 PROC 114 PHE CD1 CA -0.115000 12.0110 0 + 1394 PROC 114 PHE HD1 HP 0.115000 1.00800 0 + 1395 PROC 114 PHE CE1 CA -0.115000 12.0110 0 + 1396 PROC 114 PHE HE1 HP 0.115000 1.00800 0 + 1397 PROC 114 PHE CZ CA -0.115000 12.0110 0 + 1398 PROC 114 PHE HZ HP 0.115000 1.00800 0 + 1399 PROC 114 PHE CD2 CA -0.115000 12.0110 0 + 1400 PROC 114 PHE HD2 HP 0.115000 1.00800 0 + 1401 PROC 114 PHE CE2 CA -0.115000 12.0110 0 + 1402 PROC 114 PHE HE2 HP 0.115000 1.00800 0 + 1403 PROC 114 PHE C C 0.510000 12.0110 0 + 1404 PROC 114 PHE O O -0.510000 15.9990 0 + 1405 PROC 115 VAL N NH1 -0.470000 14.0070 0 + 1406 PROC 115 VAL HN H 0.310000 1.00800 0 + 1407 PROC 115 VAL CA CT1 0.700000E-01 12.0110 0 + 1408 PROC 115 VAL HA HB1 0.900000E-01 1.00800 0 + 1409 PROC 115 VAL CB CT1 -0.900000E-01 12.0110 0 + 1410 PROC 115 VAL HB HA1 0.900000E-01 1.00800 0 + 1411 PROC 115 VAL CG1 CT3 -0.270000 12.0110 0 + 1412 PROC 115 VAL HG11 HA3 0.900000E-01 1.00800 0 + 1413 PROC 115 VAL HG12 HA3 0.900000E-01 1.00800 0 + 1414 PROC 115 VAL HG13 HA3 0.900000E-01 1.00800 0 + 1415 PROC 115 VAL CG2 CT3 -0.270000 12.0110 0 + 1416 PROC 115 VAL HG21 HA3 0.900000E-01 1.00800 0 + 1417 PROC 115 VAL HG22 HA3 0.900000E-01 1.00800 0 + 1418 PROC 115 VAL HG23 HA3 0.900000E-01 1.00800 0 + 1419 PROC 115 VAL C C 0.510000 12.0110 0 + 1420 PROC 115 VAL O O -0.510000 15.9990 0 + 1421 PROC 116 GLY N NH1 -0.470000 14.0070 0 + 1422 PROC 116 GLY HN H 0.310000 1.00800 0 + 1423 PROC 116 GLY CA CT2 -0.200000E-01 12.0110 0 + 1424 PROC 116 GLY HA1 HB2 0.900000E-01 1.00800 0 + 1425 PROC 116 GLY HA2 HB2 0.900000E-01 1.00800 0 + 1426 PROC 116 GLY C C 0.510000 12.0110 0 + 1427 PROC 116 GLY O O -0.510000 15.9990 0 + 1428 PROC 117 ARG N NH1 -0.470000 14.0070 0 + 1429 PROC 117 ARG HN H 0.310000 1.00800 0 + 1430 PROC 117 ARG CA CT1 0.700000E-01 12.0110 0 + 1431 PROC 117 ARG HA HB1 0.900000E-01 1.00800 0 + 1432 PROC 117 ARG CB CT2 -0.180000 12.0110 0 + 1433 PROC 117 ARG HB1 HA2 0.900000E-01 1.00800 0 + 1434 PROC 117 ARG HB2 HA2 0.900000E-01 1.00800 0 + 1435 PROC 117 ARG CG CT2 -0.180000 12.0110 0 + 1436 PROC 117 ARG HG1 HA2 0.900000E-01 1.00800 0 + 1437 PROC 117 ARG HG2 HA2 0.900000E-01 1.00800 0 + 1438 PROC 117 ARG CD CT2 0.200000 12.0110 0 + 1439 PROC 117 ARG HD1 HA2 0.900000E-01 1.00800 0 + 1440 PROC 117 ARG HD2 HA2 0.900000E-01 1.00800 0 + 1441 PROC 117 ARG NE NC2 -0.700000 14.0070 0 + 1442 PROC 117 ARG HE HC 0.440000 1.00800 0 + 1443 PROC 117 ARG CZ C 0.640000 12.0110 0 + 1444 PROC 117 ARG NH1 NC2 -0.800000 14.0070 0 + 1445 PROC 117 ARG HH11 HC 0.460000 1.00800 0 + 1446 PROC 117 ARG HH12 HC 0.460000 1.00800 0 + 1447 PROC 117 ARG NH2 NC2 -0.800000 14.0070 0 + 1448 PROC 117 ARG HH21 HC 0.460000 1.00800 0 + 1449 PROC 117 ARG HH22 HC 0.460000 1.00800 0 + 1450 PROC 117 ARG C C 0.510000 12.0110 0 + 1451 PROC 117 ARG O O -0.510000 15.9990 0 + 1452 PROC 118 GLU N NH1 -0.470000 14.0070 0 + 1453 PROC 118 GLU HN H 0.310000 1.00800 0 + 1454 PROC 118 GLU CA CT1 0.700000E-01 12.0110 0 + 1455 PROC 118 GLU HA HB1 0.900000E-01 1.00800 0 + 1456 PROC 118 GLU CB CT2A -0.180000 12.0110 0 + 1457 PROC 118 GLU HB1 HA2 0.900000E-01 1.00800 0 + 1458 PROC 118 GLU HB2 HA2 0.900000E-01 1.00800 0 + 1459 PROC 118 GLU CG CT2 -0.280000 12.0110 0 + 1460 PROC 118 GLU HG1 HA2 0.900000E-01 1.00800 0 + 1461 PROC 118 GLU HG2 HA2 0.900000E-01 1.00800 0 + 1462 PROC 118 GLU CD CC 0.620000 12.0110 0 + 1463 PROC 118 GLU OE1 OC -0.760000 15.9990 0 + 1464 PROC 118 GLU OE2 OC -0.760000 15.9990 0 + 1465 PROC 118 GLU C C 0.510000 12.0110 0 + 1466 PROC 118 GLU O O -0.510000 15.9990 0 + 1467 PROC 119 GLN N NH1 -0.470000 14.0070 0 + 1468 PROC 119 GLN HN H 0.310000 1.00800 0 + 1469 PROC 119 GLN CA CT1 0.700000E-01 12.0110 0 + 1470 PROC 119 GLN HA HB1 0.900000E-01 1.00800 0 + 1471 PROC 119 GLN CB CT2 -0.180000 12.0110 0 + 1472 PROC 119 GLN HB1 HA2 0.900000E-01 1.00800 0 + 1473 PROC 119 GLN HB2 HA2 0.900000E-01 1.00800 0 + 1474 PROC 119 GLN CG CT2 -0.180000 12.0110 0 + 1475 PROC 119 GLN HG1 HA2 0.900000E-01 1.00800 0 + 1476 PROC 119 GLN HG2 HA2 0.900000E-01 1.00800 0 + 1477 PROC 119 GLN CD CC 0.550000 12.0110 0 + 1478 PROC 119 GLN OE1 O -0.550000 15.9990 0 + 1479 PROC 119 GLN NE2 NH2 -0.620000 14.0070 0 + 1480 PROC 119 GLN HE21 H 0.320000 1.00800 0 + 1481 PROC 119 GLN HE22 H 0.300000 1.00800 0 + 1482 PROC 119 GLN C C 0.510000 12.0110 0 + 1483 PROC 119 GLN O O -0.510000 15.9990 0 + 1484 PROC 120 GLU N NH1 -0.470000 14.0070 0 + 1485 PROC 120 GLU HN H 0.310000 1.00800 0 + 1486 PROC 120 GLU CA CT1 0.700000E-01 12.0110 0 + 1487 PROC 120 GLU HA HB1 0.900000E-01 1.00800 0 + 1488 PROC 120 GLU CB CT2A -0.180000 12.0110 0 + 1489 PROC 120 GLU HB1 HA2 0.900000E-01 1.00800 0 + 1490 PROC 120 GLU HB2 HA2 0.900000E-01 1.00800 0 + 1491 PROC 120 GLU CG CT2 -0.280000 12.0110 0 + 1492 PROC 120 GLU HG1 HA2 0.900000E-01 1.00800 0 + 1493 PROC 120 GLU HG2 HA2 0.900000E-01 1.00800 0 + 1494 PROC 120 GLU CD CC 0.620000 12.0110 0 + 1495 PROC 120 GLU OE1 OC -0.760000 15.9990 0 + 1496 PROC 120 GLU OE2 OC -0.760000 15.9990 0 + 1497 PROC 120 GLU C C 0.510000 12.0110 0 + 1498 PROC 120 GLU O O -0.510000 15.9990 0 + 1499 PROC 121 ARG N NH1 -0.470000 14.0070 0 + 1500 PROC 121 ARG HN H 0.310000 1.00800 0 + 1501 PROC 121 ARG CA CT1 0.700000E-01 12.0110 0 + 1502 PROC 121 ARG HA HB1 0.900000E-01 1.00800 0 + 1503 PROC 121 ARG CB CT2 -0.180000 12.0110 0 + 1504 PROC 121 ARG HB1 HA2 0.900000E-01 1.00800 0 + 1505 PROC 121 ARG HB2 HA2 0.900000E-01 1.00800 0 + 1506 PROC 121 ARG CG CT2 -0.180000 12.0110 0 + 1507 PROC 121 ARG HG1 HA2 0.900000E-01 1.00800 0 + 1508 PROC 121 ARG HG2 HA2 0.900000E-01 1.00800 0 + 1509 PROC 121 ARG CD CT2 0.200000 12.0110 0 + 1510 PROC 121 ARG HD1 HA2 0.900000E-01 1.00800 0 + 1511 PROC 121 ARG HD2 HA2 0.900000E-01 1.00800 0 + 1512 PROC 121 ARG NE NC2 -0.700000 14.0070 0 + 1513 PROC 121 ARG HE HC 0.440000 1.00800 0 + 1514 PROC 121 ARG CZ C 0.640000 12.0110 0 + 1515 PROC 121 ARG NH1 NC2 -0.800000 14.0070 0 + 1516 PROC 121 ARG HH11 HC 0.460000 1.00800 0 + 1517 PROC 121 ARG HH12 HC 0.460000 1.00800 0 + 1518 PROC 121 ARG NH2 NC2 -0.800000 14.0070 0 + 1519 PROC 121 ARG HH21 HC 0.460000 1.00800 0 + 1520 PROC 121 ARG HH22 HC 0.460000 1.00800 0 + 1521 PROC 121 ARG C C 0.510000 12.0110 0 + 1522 PROC 121 ARG O O -0.510000 15.9990 0 + 1523 PROC 122 ARG N NH1 -0.470000 14.0070 0 + 1524 PROC 122 ARG HN H 0.310000 1.00800 0 + 1525 PROC 122 ARG CA CT1 0.700000E-01 12.0110 0 + 1526 PROC 122 ARG HA HB1 0.900000E-01 1.00800 0 + 1527 PROC 122 ARG CB CT2 -0.180000 12.0110 0 + 1528 PROC 122 ARG HB1 HA2 0.900000E-01 1.00800 0 + 1529 PROC 122 ARG HB2 HA2 0.900000E-01 1.00800 0 + 1530 PROC 122 ARG CG CT2 -0.180000 12.0110 0 + 1531 PROC 122 ARG HG1 HA2 0.900000E-01 1.00800 0 + 1532 PROC 122 ARG HG2 HA2 0.900000E-01 1.00800 0 + 1533 PROC 122 ARG CD CT2 0.200000 12.0110 0 + 1534 PROC 122 ARG HD1 HA2 0.900000E-01 1.00800 0 + 1535 PROC 122 ARG HD2 HA2 0.900000E-01 1.00800 0 + 1536 PROC 122 ARG NE NC2 -0.700000 14.0070 0 + 1537 PROC 122 ARG HE HC 0.440000 1.00800 0 + 1538 PROC 122 ARG CZ C 0.640000 12.0110 0 + 1539 PROC 122 ARG NH1 NC2 -0.800000 14.0070 0 + 1540 PROC 122 ARG HH11 HC 0.460000 1.00800 0 + 1541 PROC 122 ARG HH12 HC 0.460000 1.00800 0 + 1542 PROC 122 ARG NH2 NC2 -0.800000 14.0070 0 + 1543 PROC 122 ARG HH21 HC 0.460000 1.00800 0 + 1544 PROC 122 ARG HH22 HC 0.460000 1.00800 0 + 1545 PROC 122 ARG C C 0.510000 12.0110 0 + 1546 PROC 122 ARG O O -0.510000 15.9990 0 + 1547 PROC 123 GLY N NH1 -0.470000 14.0070 0 + 1548 PROC 123 GLY HN H 0.310000 1.00800 0 + 1549 PROC 123 GLY CA CT2 -0.200000E-01 12.0110 0 + 1550 PROC 123 GLY HA1 HB2 0.900000E-01 1.00800 0 + 1551 PROC 123 GLY HA2 HB2 0.900000E-01 1.00800 0 + 1552 PROC 123 GLY C C 0.510000 12.0110 0 + 1553 PROC 123 GLY O O -0.510000 15.9990 0 + 1554 PROC 124 HSE N NH1 -0.470000 14.0070 0 + 1555 PROC 124 HSE HN H 0.310000 1.00800 0 + 1556 PROC 124 HSE CA CT1 0.700000E-01 12.0110 0 + 1557 PROC 124 HSE HA HB1 0.900000E-01 1.00800 0 + 1558 PROC 124 HSE CB CT2 -0.800000E-01 12.0110 0 + 1559 PROC 124 HSE HB1 HA2 0.900000E-01 1.00800 0 + 1560 PROC 124 HSE HB2 HA2 0.900000E-01 1.00800 0 + 1561 PROC 124 HSE ND1 NR2 -0.700000 14.0070 0 + 1562 PROC 124 HSE CG CPH1 0.220000 12.0110 0 + 1563 PROC 124 HSE CE1 CPH2 0.250000 12.0110 0 + 1564 PROC 124 HSE HE1 HR1 0.130000 1.00800 0 + 1565 PROC 124 HSE NE2 NR1 -0.360000 14.0070 0 + 1566 PROC 124 HSE HE2 H 0.320000 1.00800 0 + 1567 PROC 124 HSE CD2 CPH1 -0.500000E-01 12.0110 0 + 1568 PROC 124 HSE HD2 HR3 0.900000E-01 1.00800 0 + 1569 PROC 124 HSE C CC 0.340000 12.0110 0 + 1570 PROC 124 HSE OT1 OC -0.670000 15.9990 0 + 1571 PROC 124 HSE OT2 OC -0.670000 15.9990 0 + 1572 PROF 22 SER N NH3 -0.300000 14.0070 0 + 1573 PROF 22 SER HT1 HC 0.330000 1.00800 0 + 1574 PROF 22 SER HT2 HC 0.330000 1.00800 0 + 1575 PROF 22 SER HT3 HC 0.330000 1.00800 0 + 1576 PROF 22 SER CA CT1 0.210000 12.0110 0 + 1577 PROF 22 SER HA HB1 0.100000 1.00800 0 + 1578 PROF 22 SER CB CT2 0.500000E-01 12.0110 0 + 1579 PROF 22 SER HB1 HA2 0.900000E-01 1.00800 0 + 1580 PROF 22 SER HB2 HA2 0.900000E-01 1.00800 0 + 1581 PROF 22 SER OG OH1 -0.660000 15.9990 0 + 1582 PROF 22 SER HG1 H 0.430000 1.00800 0 + 1583 PROF 22 SER C C 0.510000 12.0110 0 + 1584 PROF 22 SER O O -0.510000 15.9990 0 + 1585 PROF 23 ALA N NH1 -0.470000 14.0070 0 + 1586 PROF 23 ALA HN H 0.310000 1.00800 0 + 1587 PROF 23 ALA CA CT1 0.700000E-01 12.0110 0 + 1588 PROF 23 ALA HA HB1 0.900000E-01 1.00800 0 + 1589 PROF 23 ALA CB CT3 -0.270000 12.0110 0 + 1590 PROF 23 ALA HB1 HA3 0.900000E-01 1.00800 0 + 1591 PROF 23 ALA HB2 HA3 0.900000E-01 1.00800 0 + 1592 PROF 23 ALA HB3 HA3 0.900000E-01 1.00800 0 + 1593 PROF 23 ALA C C 0.510000 12.0110 0 + 1594 PROF 23 ALA O O -0.510000 15.9990 0 + 1595 PROF 24 LEU N NH1 -0.470000 14.0070 0 + 1596 PROF 24 LEU HN H 0.310000 1.00800 0 + 1597 PROF 24 LEU CA CT1 0.700000E-01 12.0110 0 + 1598 PROF 24 LEU HA HB1 0.900000E-01 1.00800 0 + 1599 PROF 24 LEU CB CT2 -0.180000 12.0110 0 + 1600 PROF 24 LEU HB1 HA2 0.900000E-01 1.00800 0 + 1601 PROF 24 LEU HB2 HA2 0.900000E-01 1.00800 0 + 1602 PROF 24 LEU CG CT1 -0.900000E-01 12.0110 0 + 1603 PROF 24 LEU HG HA1 0.900000E-01 1.00800 0 + 1604 PROF 24 LEU CD1 CT3 -0.270000 12.0110 0 + 1605 PROF 24 LEU HD11 HA3 0.900000E-01 1.00800 0 + 1606 PROF 24 LEU HD12 HA3 0.900000E-01 1.00800 0 + 1607 PROF 24 LEU HD13 HA3 0.900000E-01 1.00800 0 + 1608 PROF 24 LEU CD2 CT3 -0.270000 12.0110 0 + 1609 PROF 24 LEU HD21 HA3 0.900000E-01 1.00800 0 + 1610 PROF 24 LEU HD22 HA3 0.900000E-01 1.00800 0 + 1611 PROF 24 LEU HD23 HA3 0.900000E-01 1.00800 0 + 1612 PROF 24 LEU C C 0.510000 12.0110 0 + 1613 PROF 24 LEU O O -0.510000 15.9990 0 + 1614 PROF 25 HSE N NH1 -0.470000 14.0070 0 + 1615 PROF 25 HSE HN H 0.310000 1.00800 0 + 1616 PROF 25 HSE CA CT1 0.700000E-01 12.0110 0 + 1617 PROF 25 HSE HA HB1 0.900000E-01 1.00800 0 + 1618 PROF 25 HSE CB CT2 -0.800000E-01 12.0110 0 + 1619 PROF 25 HSE HB1 HA2 0.900000E-01 1.00800 0 + 1620 PROF 25 HSE HB2 HA2 0.900000E-01 1.00800 0 + 1621 PROF 25 HSE ND1 NR2 -0.700000 14.0070 0 + 1622 PROF 25 HSE CG CPH1 0.220000 12.0110 0 + 1623 PROF 25 HSE CE1 CPH2 0.250000 12.0110 0 + 1624 PROF 25 HSE HE1 HR1 0.130000 1.00800 0 + 1625 PROF 25 HSE NE2 NR1 -0.360000 14.0070 0 + 1626 PROF 25 HSE HE2 H 0.320000 1.00800 0 + 1627 PROF 25 HSE CD2 CPH1 -0.500000E-01 12.0110 0 + 1628 PROF 25 HSE HD2 HR3 0.900000E-01 1.00800 0 + 1629 PROF 25 HSE C C 0.510000 12.0110 0 + 1630 PROF 25 HSE O O -0.510000 15.9990 0 + 1631 PROF 26 TRP N NH1 -0.470000 14.0070 0 + 1632 PROF 26 TRP HN H 0.310000 1.00800 0 + 1633 PROF 26 TRP CA CT1 0.700000E-01 12.0110 0 + 1634 PROF 26 TRP HA HB1 0.900000E-01 1.00800 0 + 1635 PROF 26 TRP CB CT2 -0.180000 12.0110 0 + 1636 PROF 26 TRP HB1 HA2 0.900000E-01 1.00800 0 + 1637 PROF 26 TRP HB2 HA2 0.900000E-01 1.00800 0 + 1638 PROF 26 TRP CG CY -0.300000E-01 12.0110 0 + 1639 PROF 26 TRP CD1 CA -0.150000 12.0110 0 + 1640 PROF 26 TRP HD1 HP 0.220000 1.00800 0 + 1641 PROF 26 TRP NE1 NY -0.510000 14.0070 0 + 1642 PROF 26 TRP HE1 H 0.370000 1.00800 0 + 1643 PROF 26 TRP CE2 CPT 0.240000 12.0110 0 + 1644 PROF 26 TRP CD2 CPT 0.110000 12.0110 0 + 1645 PROF 26 TRP CE3 CAI -0.250000 12.0110 0 + 1646 PROF 26 TRP HE3 HP 0.170000 1.00800 0 + 1647 PROF 26 TRP CZ3 CA -0.200000 12.0110 0 + 1648 PROF 26 TRP HZ3 HP 0.140000 1.00800 0 + 1649 PROF 26 TRP CZ2 CAI -0.270000 12.0110 0 + 1650 PROF 26 TRP HZ2 HP 0.160000 1.00800 0 + 1651 PROF 26 TRP CH2 CA -0.140000 12.0110 0 + 1652 PROF 26 TRP HH2 HP 0.140000 1.00800 0 + 1653 PROF 26 TRP C C 0.510000 12.0110 0 + 1654 PROF 26 TRP O O -0.510000 15.9990 0 + 1655 PROF 27 ARG N NH1 -0.470000 14.0070 0 + 1656 PROF 27 ARG HN H 0.310000 1.00800 0 + 1657 PROF 27 ARG CA CT1 0.700000E-01 12.0110 0 + 1658 PROF 27 ARG HA HB1 0.900000E-01 1.00800 0 + 1659 PROF 27 ARG CB CT2 -0.180000 12.0110 0 + 1660 PROF 27 ARG HB1 HA2 0.900000E-01 1.00800 0 + 1661 PROF 27 ARG HB2 HA2 0.900000E-01 1.00800 0 + 1662 PROF 27 ARG CG CT2 -0.180000 12.0110 0 + 1663 PROF 27 ARG HG1 HA2 0.900000E-01 1.00800 0 + 1664 PROF 27 ARG HG2 HA2 0.900000E-01 1.00800 0 + 1665 PROF 27 ARG CD CT2 0.200000 12.0110 0 + 1666 PROF 27 ARG HD1 HA2 0.900000E-01 1.00800 0 + 1667 PROF 27 ARG HD2 HA2 0.900000E-01 1.00800 0 + 1668 PROF 27 ARG NE NC2 -0.700000 14.0070 0 + 1669 PROF 27 ARG HE HC 0.440000 1.00800 0 + 1670 PROF 27 ARG CZ C 0.640000 12.0110 0 + 1671 PROF 27 ARG NH1 NC2 -0.800000 14.0070 0 + 1672 PROF 27 ARG HH11 HC 0.460000 1.00800 0 + 1673 PROF 27 ARG HH12 HC 0.460000 1.00800 0 + 1674 PROF 27 ARG NH2 NC2 -0.800000 14.0070 0 + 1675 PROF 27 ARG HH21 HC 0.460000 1.00800 0 + 1676 PROF 27 ARG HH22 HC 0.460000 1.00800 0 + 1677 PROF 27 ARG C C 0.510000 12.0110 0 + 1678 PROF 27 ARG O O -0.510000 15.9990 0 + 1679 PROF 28 ALA N NH1 -0.470000 14.0070 0 + 1680 PROF 28 ALA HN H 0.310000 1.00800 0 + 1681 PROF 28 ALA CA CT1 0.700000E-01 12.0110 0 + 1682 PROF 28 ALA HA HB1 0.900000E-01 1.00800 0 + 1683 PROF 28 ALA CB CT3 -0.270000 12.0110 0 + 1684 PROF 28 ALA HB1 HA3 0.900000E-01 1.00800 0 + 1685 PROF 28 ALA HB2 HA3 0.900000E-01 1.00800 0 + 1686 PROF 28 ALA HB3 HA3 0.900000E-01 1.00800 0 + 1687 PROF 28 ALA C C 0.510000 12.0110 0 + 1688 PROF 28 ALA O O -0.510000 15.9990 0 + 1689 PROF 29 ALA N NH1 -0.470000 14.0070 0 + 1690 PROF 29 ALA HN H 0.310000 1.00800 0 + 1691 PROF 29 ALA CA CT1 0.700000E-01 12.0110 0 + 1692 PROF 29 ALA HA HB1 0.900000E-01 1.00800 0 + 1693 PROF 29 ALA CB CT3 -0.270000 12.0110 0 + 1694 PROF 29 ALA HB1 HA3 0.900000E-01 1.00800 0 + 1695 PROF 29 ALA HB2 HA3 0.900000E-01 1.00800 0 + 1696 PROF 29 ALA HB3 HA3 0.900000E-01 1.00800 0 + 1697 PROF 29 ALA C C 0.510000 12.0110 0 + 1698 PROF 29 ALA O O -0.510000 15.9990 0 + 1699 PROF 30 GLY N NH1 -0.470000 14.0070 0 + 1700 PROF 30 GLY HN H 0.310000 1.00800 0 + 1701 PROF 30 GLY CA CT2 -0.200000E-01 12.0110 0 + 1702 PROF 30 GLY HA1 HB2 0.900000E-01 1.00800 0 + 1703 PROF 30 GLY HA2 HB2 0.900000E-01 1.00800 0 + 1704 PROF 30 GLY C C 0.510000 12.0110 0 + 1705 PROF 30 GLY O O -0.510000 15.9990 0 + 1706 PROF 31 ALA N NH1 -0.470000 14.0070 0 + 1707 PROF 31 ALA HN H 0.310000 1.00800 0 + 1708 PROF 31 ALA CA CT1 0.700000E-01 12.0110 0 + 1709 PROF 31 ALA HA HB1 0.900000E-01 1.00800 0 + 1710 PROF 31 ALA CB CT3 -0.270000 12.0110 0 + 1711 PROF 31 ALA HB1 HA3 0.900000E-01 1.00800 0 + 1712 PROF 31 ALA HB2 HA3 0.900000E-01 1.00800 0 + 1713 PROF 31 ALA HB3 HA3 0.900000E-01 1.00800 0 + 1714 PROF 31 ALA C C 0.510000 12.0110 0 + 1715 PROF 31 ALA O O -0.510000 15.9990 0 + 1716 PROF 32 ALA N NH1 -0.470000 14.0070 0 + 1717 PROF 32 ALA HN H 0.310000 1.00800 0 + 1718 PROF 32 ALA CA CT1 0.700000E-01 12.0110 0 + 1719 PROF 32 ALA HA HB1 0.900000E-01 1.00800 0 + 1720 PROF 32 ALA CB CT3 -0.270000 12.0110 0 + 1721 PROF 32 ALA HB1 HA3 0.900000E-01 1.00800 0 + 1722 PROF 32 ALA HB2 HA3 0.900000E-01 1.00800 0 + 1723 PROF 32 ALA HB3 HA3 0.900000E-01 1.00800 0 + 1724 PROF 32 ALA C C 0.510000 12.0110 0 + 1725 PROF 32 ALA O O -0.510000 15.9990 0 + 1726 PROF 33 THR N NH1 -0.470000 14.0070 0 + 1727 PROF 33 THR HN H 0.310000 1.00800 0 + 1728 PROF 33 THR CA CT1 0.700000E-01 12.0110 0 + 1729 PROF 33 THR HA HB1 0.900000E-01 1.00800 0 + 1730 PROF 33 THR CB CT1 0.140000 12.0110 0 + 1731 PROF 33 THR HB HA1 0.900000E-01 1.00800 0 + 1732 PROF 33 THR OG1 OH1 -0.660000 15.9990 0 + 1733 PROF 33 THR HG1 H 0.430000 1.00800 0 + 1734 PROF 33 THR CG2 CT3 -0.270000 12.0110 0 + 1735 PROF 33 THR HG21 HA3 0.900000E-01 1.00800 0 + 1736 PROF 33 THR HG22 HA3 0.900000E-01 1.00800 0 + 1737 PROF 33 THR HG23 HA3 0.900000E-01 1.00800 0 + 1738 PROF 33 THR C C 0.510000 12.0110 0 + 1739 PROF 33 THR O O -0.510000 15.9990 0 + 1740 PROF 34 VAL N NH1 -0.470000 14.0070 0 + 1741 PROF 34 VAL HN H 0.310000 1.00800 0 + 1742 PROF 34 VAL CA CT1 0.700000E-01 12.0110 0 + 1743 PROF 34 VAL HA HB1 0.900000E-01 1.00800 0 + 1744 PROF 34 VAL CB CT1 -0.900000E-01 12.0110 0 + 1745 PROF 34 VAL HB HA1 0.900000E-01 1.00800 0 + 1746 PROF 34 VAL CG1 CT3 -0.270000 12.0110 0 + 1747 PROF 34 VAL HG11 HA3 0.900000E-01 1.00800 0 + 1748 PROF 34 VAL HG12 HA3 0.900000E-01 1.00800 0 + 1749 PROF 34 VAL HG13 HA3 0.900000E-01 1.00800 0 + 1750 PROF 34 VAL CG2 CT3 -0.270000 12.0110 0 + 1751 PROF 34 VAL HG21 HA3 0.900000E-01 1.00800 0 + 1752 PROF 34 VAL HG22 HA3 0.900000E-01 1.00800 0 + 1753 PROF 34 VAL HG23 HA3 0.900000E-01 1.00800 0 + 1754 PROF 34 VAL C C 0.510000 12.0110 0 + 1755 PROF 34 VAL O O -0.510000 15.9990 0 + 1756 PROF 35 LEU N NH1 -0.470000 14.0070 0 + 1757 PROF 35 LEU HN H 0.310000 1.00800 0 + 1758 PROF 35 LEU CA CT1 0.700000E-01 12.0110 0 + 1759 PROF 35 LEU HA HB1 0.900000E-01 1.00800 0 + 1760 PROF 35 LEU CB CT2 -0.180000 12.0110 0 + 1761 PROF 35 LEU HB1 HA2 0.900000E-01 1.00800 0 + 1762 PROF 35 LEU HB2 HA2 0.900000E-01 1.00800 0 + 1763 PROF 35 LEU CG CT1 -0.900000E-01 12.0110 0 + 1764 PROF 35 LEU HG HA1 0.900000E-01 1.00800 0 + 1765 PROF 35 LEU CD1 CT3 -0.270000 12.0110 0 + 1766 PROF 35 LEU HD11 HA3 0.900000E-01 1.00800 0 + 1767 PROF 35 LEU HD12 HA3 0.900000E-01 1.00800 0 + 1768 PROF 35 LEU HD13 HA3 0.900000E-01 1.00800 0 + 1769 PROF 35 LEU CD2 CT3 -0.270000 12.0110 0 + 1770 PROF 35 LEU HD21 HA3 0.900000E-01 1.00800 0 + 1771 PROF 35 LEU HD22 HA3 0.900000E-01 1.00800 0 + 1772 PROF 35 LEU HD23 HA3 0.900000E-01 1.00800 0 + 1773 PROF 35 LEU C C 0.510000 12.0110 0 + 1774 PROF 35 LEU O O -0.510000 15.9990 0 + 1775 PROF 36 LEU N NH1 -0.470000 14.0070 0 + 1776 PROF 36 LEU HN H 0.310000 1.00800 0 + 1777 PROF 36 LEU CA CT1 0.700000E-01 12.0110 0 + 1778 PROF 36 LEU HA HB1 0.900000E-01 1.00800 0 + 1779 PROF 36 LEU CB CT2 -0.180000 12.0110 0 + 1780 PROF 36 LEU HB1 HA2 0.900000E-01 1.00800 0 + 1781 PROF 36 LEU HB2 HA2 0.900000E-01 1.00800 0 + 1782 PROF 36 LEU CG CT1 -0.900000E-01 12.0110 0 + 1783 PROF 36 LEU HG HA1 0.900000E-01 1.00800 0 + 1784 PROF 36 LEU CD1 CT3 -0.270000 12.0110 0 + 1785 PROF 36 LEU HD11 HA3 0.900000E-01 1.00800 0 + 1786 PROF 36 LEU HD12 HA3 0.900000E-01 1.00800 0 + 1787 PROF 36 LEU HD13 HA3 0.900000E-01 1.00800 0 + 1788 PROF 36 LEU CD2 CT3 -0.270000 12.0110 0 + 1789 PROF 36 LEU HD21 HA3 0.900000E-01 1.00800 0 + 1790 PROF 36 LEU HD22 HA3 0.900000E-01 1.00800 0 + 1791 PROF 36 LEU HD23 HA3 0.900000E-01 1.00800 0 + 1792 PROF 36 LEU C C 0.510000 12.0110 0 + 1793 PROF 36 LEU O O -0.510000 15.9990 0 + 1794 PROF 37 VAL N NH1 -0.470000 14.0070 0 + 1795 PROF 37 VAL HN H 0.310000 1.00800 0 + 1796 PROF 37 VAL CA CT1 0.700000E-01 12.0110 0 + 1797 PROF 37 VAL HA HB1 0.900000E-01 1.00800 0 + 1798 PROF 37 VAL CB CT1 -0.900000E-01 12.0110 0 + 1799 PROF 37 VAL HB HA1 0.900000E-01 1.00800 0 + 1800 PROF 37 VAL CG1 CT3 -0.270000 12.0110 0 + 1801 PROF 37 VAL HG11 HA3 0.900000E-01 1.00800 0 + 1802 PROF 37 VAL HG12 HA3 0.900000E-01 1.00800 0 + 1803 PROF 37 VAL HG13 HA3 0.900000E-01 1.00800 0 + 1804 PROF 37 VAL CG2 CT3 -0.270000 12.0110 0 + 1805 PROF 37 VAL HG21 HA3 0.900000E-01 1.00800 0 + 1806 PROF 37 VAL HG22 HA3 0.900000E-01 1.00800 0 + 1807 PROF 37 VAL HG23 HA3 0.900000E-01 1.00800 0 + 1808 PROF 37 VAL C C 0.510000 12.0110 0 + 1809 PROF 37 VAL O O -0.510000 15.9990 0 + 1810 PROF 38 ILE N NH1 -0.470000 14.0070 0 + 1811 PROF 38 ILE HN H 0.310000 1.00800 0 + 1812 PROF 38 ILE CA CT1 0.700000E-01 12.0110 0 + 1813 PROF 38 ILE HA HB1 0.900000E-01 1.00800 0 + 1814 PROF 38 ILE CB CT1 -0.900000E-01 12.0110 0 + 1815 PROF 38 ILE HB HA1 0.900000E-01 1.00800 0 + 1816 PROF 38 ILE CG2 CT3 -0.270000 12.0110 0 + 1817 PROF 38 ILE HG21 HA3 0.900000E-01 1.00800 0 + 1818 PROF 38 ILE HG22 HA3 0.900000E-01 1.00800 0 + 1819 PROF 38 ILE HG23 HA3 0.900000E-01 1.00800 0 + 1820 PROF 38 ILE CG1 CT2 -0.180000 12.0110 0 + 1821 PROF 38 ILE HG11 HA2 0.900000E-01 1.00800 0 + 1822 PROF 38 ILE HG12 HA2 0.900000E-01 1.00800 0 + 1823 PROF 38 ILE CD CT3 -0.270000 12.0110 0 + 1824 PROF 38 ILE HD1 HA3 0.900000E-01 1.00800 0 + 1825 PROF 38 ILE HD2 HA3 0.900000E-01 1.00800 0 + 1826 PROF 38 ILE HD3 HA3 0.900000E-01 1.00800 0 + 1827 PROF 38 ILE C C 0.510000 12.0110 0 + 1828 PROF 38 ILE O O -0.510000 15.9990 0 + 1829 PROF 39 VAL N NH1 -0.470000 14.0070 0 + 1830 PROF 39 VAL HN H 0.310000 1.00800 0 + 1831 PROF 39 VAL CA CT1 0.700000E-01 12.0110 0 + 1832 PROF 39 VAL HA HB1 0.900000E-01 1.00800 0 + 1833 PROF 39 VAL CB CT1 -0.900000E-01 12.0110 0 + 1834 PROF 39 VAL HB HA1 0.900000E-01 1.00800 0 + 1835 PROF 39 VAL CG1 CT3 -0.270000 12.0110 0 + 1836 PROF 39 VAL HG11 HA3 0.900000E-01 1.00800 0 + 1837 PROF 39 VAL HG12 HA3 0.900000E-01 1.00800 0 + 1838 PROF 39 VAL HG13 HA3 0.900000E-01 1.00800 0 + 1839 PROF 39 VAL CG2 CT3 -0.270000 12.0110 0 + 1840 PROF 39 VAL HG21 HA3 0.900000E-01 1.00800 0 + 1841 PROF 39 VAL HG22 HA3 0.900000E-01 1.00800 0 + 1842 PROF 39 VAL HG23 HA3 0.900000E-01 1.00800 0 + 1843 PROF 39 VAL C C 0.510000 12.0110 0 + 1844 PROF 39 VAL O O -0.510000 15.9990 0 + 1845 PROF 40 LEU N NH1 -0.470000 14.0070 0 + 1846 PROF 40 LEU HN H 0.310000 1.00800 0 + 1847 PROF 40 LEU CA CT1 0.700000E-01 12.0110 0 + 1848 PROF 40 LEU HA HB1 0.900000E-01 1.00800 0 + 1849 PROF 40 LEU CB CT2 -0.180000 12.0110 0 + 1850 PROF 40 LEU HB1 HA2 0.900000E-01 1.00800 0 + 1851 PROF 40 LEU HB2 HA2 0.900000E-01 1.00800 0 + 1852 PROF 40 LEU CG CT1 -0.900000E-01 12.0110 0 + 1853 PROF 40 LEU HG HA1 0.900000E-01 1.00800 0 + 1854 PROF 40 LEU CD1 CT3 -0.270000 12.0110 0 + 1855 PROF 40 LEU HD11 HA3 0.900000E-01 1.00800 0 + 1856 PROF 40 LEU HD12 HA3 0.900000E-01 1.00800 0 + 1857 PROF 40 LEU HD13 HA3 0.900000E-01 1.00800 0 + 1858 PROF 40 LEU CD2 CT3 -0.270000 12.0110 0 + 1859 PROF 40 LEU HD21 HA3 0.900000E-01 1.00800 0 + 1860 PROF 40 LEU HD22 HA3 0.900000E-01 1.00800 0 + 1861 PROF 40 LEU HD23 HA3 0.900000E-01 1.00800 0 + 1862 PROF 40 LEU C C 0.510000 12.0110 0 + 1863 PROF 40 LEU O O -0.510000 15.9990 0 + 1864 PROF 41 LEU N NH1 -0.470000 14.0070 0 + 1865 PROF 41 LEU HN H 0.310000 1.00800 0 + 1866 PROF 41 LEU CA CT1 0.700000E-01 12.0110 0 + 1867 PROF 41 LEU HA HB1 0.900000E-01 1.00800 0 + 1868 PROF 41 LEU CB CT2 -0.180000 12.0110 0 + 1869 PROF 41 LEU HB1 HA2 0.900000E-01 1.00800 0 + 1870 PROF 41 LEU HB2 HA2 0.900000E-01 1.00800 0 + 1871 PROF 41 LEU CG CT1 -0.900000E-01 12.0110 0 + 1872 PROF 41 LEU HG HA1 0.900000E-01 1.00800 0 + 1873 PROF 41 LEU CD1 CT3 -0.270000 12.0110 0 + 1874 PROF 41 LEU HD11 HA3 0.900000E-01 1.00800 0 + 1875 PROF 41 LEU HD12 HA3 0.900000E-01 1.00800 0 + 1876 PROF 41 LEU HD13 HA3 0.900000E-01 1.00800 0 + 1877 PROF 41 LEU CD2 CT3 -0.270000 12.0110 0 + 1878 PROF 41 LEU HD21 HA3 0.900000E-01 1.00800 0 + 1879 PROF 41 LEU HD22 HA3 0.900000E-01 1.00800 0 + 1880 PROF 41 LEU HD23 HA3 0.900000E-01 1.00800 0 + 1881 PROF 41 LEU C C 0.510000 12.0110 0 + 1882 PROF 41 LEU O O -0.510000 15.9990 0 + 1883 PROF 42 ALA N NH1 -0.470000 14.0070 0 + 1884 PROF 42 ALA HN H 0.310000 1.00800 0 + 1885 PROF 42 ALA CA CT1 0.700000E-01 12.0110 0 + 1886 PROF 42 ALA HA HB1 0.900000E-01 1.00800 0 + 1887 PROF 42 ALA CB CT3 -0.270000 12.0110 0 + 1888 PROF 42 ALA HB1 HA3 0.900000E-01 1.00800 0 + 1889 PROF 42 ALA HB2 HA3 0.900000E-01 1.00800 0 + 1890 PROF 42 ALA HB3 HA3 0.900000E-01 1.00800 0 + 1891 PROF 42 ALA C C 0.510000 12.0110 0 + 1892 PROF 42 ALA O O -0.510000 15.9990 0 + 1893 PROF 43 GLY N NH1 -0.470000 14.0070 0 + 1894 PROF 43 GLY HN H 0.310000 1.00800 0 + 1895 PROF 43 GLY CA CT2 -0.200000E-01 12.0110 0 + 1896 PROF 43 GLY HA1 HB2 0.900000E-01 1.00800 0 + 1897 PROF 43 GLY HA2 HB2 0.900000E-01 1.00800 0 + 1898 PROF 43 GLY C C 0.510000 12.0110 0 + 1899 PROF 43 GLY O O -0.510000 15.9990 0 + 1900 PROF 44 SER N NH1 -0.470000 14.0070 0 + 1901 PROF 44 SER HN H 0.310000 1.00800 0 + 1902 PROF 44 SER CA CT1 0.700000E-01 12.0110 0 + 1903 PROF 44 SER HA HB1 0.900000E-01 1.00800 0 + 1904 PROF 44 SER CB CT2 0.500000E-01 12.0110 0 + 1905 PROF 44 SER HB1 HA2 0.900000E-01 1.00800 0 + 1906 PROF 44 SER HB2 HA2 0.900000E-01 1.00800 0 + 1907 PROF 44 SER OG OH1 -0.660000 15.9990 0 + 1908 PROF 44 SER HG1 H 0.430000 1.00800 0 + 1909 PROF 44 SER C C 0.510000 12.0110 0 + 1910 PROF 44 SER O O -0.510000 15.9990 0 + 1911 PROF 45 TYR N NH1 -0.470000 14.0070 0 + 1912 PROF 45 TYR HN H 0.310000 1.00800 0 + 1913 PROF 45 TYR CA CT1 0.700000E-01 12.0110 0 + 1914 PROF 45 TYR HA HB1 0.900000E-01 1.00800 0 + 1915 PROF 45 TYR CB CT2 -0.180000 12.0110 0 + 1916 PROF 45 TYR HB1 HA2 0.900000E-01 1.00800 0 + 1917 PROF 45 TYR HB2 HA2 0.900000E-01 1.00800 0 + 1918 PROF 45 TYR CG CA 0.00000 12.0110 0 + 1919 PROF 45 TYR CD1 CA -0.115000 12.0110 0 + 1920 PROF 45 TYR HD1 HP 0.115000 1.00800 0 + 1921 PROF 45 TYR CE1 CA -0.115000 12.0110 0 + 1922 PROF 45 TYR HE1 HP 0.115000 1.00800 0 + 1923 PROF 45 TYR CZ CA 0.110000 12.0110 0 + 1924 PROF 45 TYR OH OH1 -0.540000 15.9990 0 + 1925 PROF 45 TYR HH H 0.430000 1.00800 0 + 1926 PROF 45 TYR CD2 CA -0.115000 12.0110 0 + 1927 PROF 45 TYR HD2 HP 0.115000 1.00800 0 + 1928 PROF 45 TYR CE2 CA -0.115000 12.0110 0 + 1929 PROF 45 TYR HE2 HP 0.115000 1.00800 0 + 1930 PROF 45 TYR C C 0.510000 12.0110 0 + 1931 PROF 45 TYR O O -0.510000 15.9990 0 + 1932 PROF 46 LEU N NH1 -0.470000 14.0070 0 + 1933 PROF 46 LEU HN H 0.310000 1.00800 0 + 1934 PROF 46 LEU CA CT1 0.700000E-01 12.0110 0 + 1935 PROF 46 LEU HA HB1 0.900000E-01 1.00800 0 + 1936 PROF 46 LEU CB CT2 -0.180000 12.0110 0 + 1937 PROF 46 LEU HB1 HA2 0.900000E-01 1.00800 0 + 1938 PROF 46 LEU HB2 HA2 0.900000E-01 1.00800 0 + 1939 PROF 46 LEU CG CT1 -0.900000E-01 12.0110 0 + 1940 PROF 46 LEU HG HA1 0.900000E-01 1.00800 0 + 1941 PROF 46 LEU CD1 CT3 -0.270000 12.0110 0 + 1942 PROF 46 LEU HD11 HA3 0.900000E-01 1.00800 0 + 1943 PROF 46 LEU HD12 HA3 0.900000E-01 1.00800 0 + 1944 PROF 46 LEU HD13 HA3 0.900000E-01 1.00800 0 + 1945 PROF 46 LEU CD2 CT3 -0.270000 12.0110 0 + 1946 PROF 46 LEU HD21 HA3 0.900000E-01 1.00800 0 + 1947 PROF 46 LEU HD22 HA3 0.900000E-01 1.00800 0 + 1948 PROF 46 LEU HD23 HA3 0.900000E-01 1.00800 0 + 1949 PROF 46 LEU C C 0.510000 12.0110 0 + 1950 PROF 46 LEU O O -0.510000 15.9990 0 + 1951 PROF 47 ALA N NH1 -0.470000 14.0070 0 + 1952 PROF 47 ALA HN H 0.310000 1.00800 0 + 1953 PROF 47 ALA CA CT1 0.700000E-01 12.0110 0 + 1954 PROF 47 ALA HA HB1 0.900000E-01 1.00800 0 + 1955 PROF 47 ALA CB CT3 -0.270000 12.0110 0 + 1956 PROF 47 ALA HB1 HA3 0.900000E-01 1.00800 0 + 1957 PROF 47 ALA HB2 HA3 0.900000E-01 1.00800 0 + 1958 PROF 47 ALA HB3 HA3 0.900000E-01 1.00800 0 + 1959 PROF 47 ALA C C 0.510000 12.0110 0 + 1960 PROF 47 ALA O O -0.510000 15.9990 0 + 1961 PROF 48 VAL N NH1 -0.470000 14.0070 0 + 1962 PROF 48 VAL HN H 0.310000 1.00800 0 + 1963 PROF 48 VAL CA CT1 0.700000E-01 12.0110 0 + 1964 PROF 48 VAL HA HB1 0.900000E-01 1.00800 0 + 1965 PROF 48 VAL CB CT1 -0.900000E-01 12.0110 0 + 1966 PROF 48 VAL HB HA1 0.900000E-01 1.00800 0 + 1967 PROF 48 VAL CG1 CT3 -0.270000 12.0110 0 + 1968 PROF 48 VAL HG11 HA3 0.900000E-01 1.00800 0 + 1969 PROF 48 VAL HG12 HA3 0.900000E-01 1.00800 0 + 1970 PROF 48 VAL HG13 HA3 0.900000E-01 1.00800 0 + 1971 PROF 48 VAL CG2 CT3 -0.270000 12.0110 0 + 1972 PROF 48 VAL HG21 HA3 0.900000E-01 1.00800 0 + 1973 PROF 48 VAL HG22 HA3 0.900000E-01 1.00800 0 + 1974 PROF 48 VAL HG23 HA3 0.900000E-01 1.00800 0 + 1975 PROF 48 VAL C C 0.510000 12.0110 0 + 1976 PROF 48 VAL O O -0.510000 15.9990 0 + 1977 PROF 49 LEU N NH1 -0.470000 14.0070 0 + 1978 PROF 49 LEU HN H 0.310000 1.00800 0 + 1979 PROF 49 LEU CA CT1 0.700000E-01 12.0110 0 + 1980 PROF 49 LEU HA HB1 0.900000E-01 1.00800 0 + 1981 PROF 49 LEU CB CT2 -0.180000 12.0110 0 + 1982 PROF 49 LEU HB1 HA2 0.900000E-01 1.00800 0 + 1983 PROF 49 LEU HB2 HA2 0.900000E-01 1.00800 0 + 1984 PROF 49 LEU CG CT1 -0.900000E-01 12.0110 0 + 1985 PROF 49 LEU HG HA1 0.900000E-01 1.00800 0 + 1986 PROF 49 LEU CD1 CT3 -0.270000 12.0110 0 + 1987 PROF 49 LEU HD11 HA3 0.900000E-01 1.00800 0 + 1988 PROF 49 LEU HD12 HA3 0.900000E-01 1.00800 0 + 1989 PROF 49 LEU HD13 HA3 0.900000E-01 1.00800 0 + 1990 PROF 49 LEU CD2 CT3 -0.270000 12.0110 0 + 1991 PROF 49 LEU HD21 HA3 0.900000E-01 1.00800 0 + 1992 PROF 49 LEU HD22 HA3 0.900000E-01 1.00800 0 + 1993 PROF 49 LEU HD23 HA3 0.900000E-01 1.00800 0 + 1994 PROF 49 LEU C C 0.510000 12.0110 0 + 1995 PROF 49 LEU O O -0.510000 15.9990 0 + 1996 PROF 50 ALA N NH1 -0.470000 14.0070 0 + 1997 PROF 50 ALA HN H 0.310000 1.00800 0 + 1998 PROF 50 ALA CA CT1 0.700000E-01 12.0110 0 + 1999 PROF 50 ALA HA HB1 0.900000E-01 1.00800 0 + 2000 PROF 50 ALA CB CT3 -0.270000 12.0110 0 + 2001 PROF 50 ALA HB1 HA3 0.900000E-01 1.00800 0 + 2002 PROF 50 ALA HB2 HA3 0.900000E-01 1.00800 0 + 2003 PROF 50 ALA HB3 HA3 0.900000E-01 1.00800 0 + 2004 PROF 50 ALA C C 0.510000 12.0110 0 + 2005 PROF 50 ALA O O -0.510000 15.9990 0 + 2006 PROF 51 GLU N NH1 -0.470000 14.0070 0 + 2007 PROF 51 GLU HN H 0.310000 1.00800 0 + 2008 PROF 51 GLU CA CT1 0.700000E-01 12.0110 0 + 2009 PROF 51 GLU HA HB1 0.900000E-01 1.00800 0 + 2010 PROF 51 GLU CB CT2A -0.180000 12.0110 0 + 2011 PROF 51 GLU HB1 HA2 0.900000E-01 1.00800 0 + 2012 PROF 51 GLU HB2 HA2 0.900000E-01 1.00800 0 + 2013 PROF 51 GLU CG CT2 -0.280000 12.0110 0 + 2014 PROF 51 GLU HG1 HA2 0.900000E-01 1.00800 0 + 2015 PROF 51 GLU HG2 HA2 0.900000E-01 1.00800 0 + 2016 PROF 51 GLU CD CC 0.620000 12.0110 0 + 2017 PROF 51 GLU OE1 OC -0.760000 15.9990 0 + 2018 PROF 51 GLU OE2 OC -0.760000 15.9990 0 + 2019 PROF 51 GLU C C 0.510000 12.0110 0 + 2020 PROF 51 GLU O O -0.510000 15.9990 0 + 2021 PROF 52 ARG N NH1 -0.470000 14.0070 0 + 2022 PROF 52 ARG HN H 0.310000 1.00800 0 + 2023 PROF 52 ARG CA CT1 0.700000E-01 12.0110 0 + 2024 PROF 52 ARG HA HB1 0.900000E-01 1.00800 0 + 2025 PROF 52 ARG CB CT2 -0.180000 12.0110 0 + 2026 PROF 52 ARG HB1 HA2 0.900000E-01 1.00800 0 + 2027 PROF 52 ARG HB2 HA2 0.900000E-01 1.00800 0 + 2028 PROF 52 ARG CG CT2 -0.180000 12.0110 0 + 2029 PROF 52 ARG HG1 HA2 0.900000E-01 1.00800 0 + 2030 PROF 52 ARG HG2 HA2 0.900000E-01 1.00800 0 + 2031 PROF 52 ARG CD CT2 0.200000 12.0110 0 + 2032 PROF 52 ARG HD1 HA2 0.900000E-01 1.00800 0 + 2033 PROF 52 ARG HD2 HA2 0.900000E-01 1.00800 0 + 2034 PROF 52 ARG NE NC2 -0.700000 14.0070 0 + 2035 PROF 52 ARG HE HC 0.440000 1.00800 0 + 2036 PROF 52 ARG CZ C 0.640000 12.0110 0 + 2037 PROF 52 ARG NH1 NC2 -0.800000 14.0070 0 + 2038 PROF 52 ARG HH11 HC 0.460000 1.00800 0 + 2039 PROF 52 ARG HH12 HC 0.460000 1.00800 0 + 2040 PROF 52 ARG NH2 NC2 -0.800000 14.0070 0 + 2041 PROF 52 ARG HH21 HC 0.460000 1.00800 0 + 2042 PROF 52 ARG HH22 HC 0.460000 1.00800 0 + 2043 PROF 52 ARG C C 0.510000 12.0110 0 + 2044 PROF 52 ARG O O -0.510000 15.9990 0 + 2045 PROF 53 GLY N NH1 -0.470000 14.0070 0 + 2046 PROF 53 GLY HN H 0.310000 1.00800 0 + 2047 PROF 53 GLY CA CT2 -0.200000E-01 12.0110 0 + 2048 PROF 53 GLY HA1 HB2 0.900000E-01 1.00800 0 + 2049 PROF 53 GLY HA2 HB2 0.900000E-01 1.00800 0 + 2050 PROF 53 GLY C C 0.510000 12.0110 0 + 2051 PROF 53 GLY O O -0.510000 15.9990 0 + 2052 PROF 54 ALA N NH1 -0.470000 14.0070 0 + 2053 PROF 54 ALA HN H 0.310000 1.00800 0 + 2054 PROF 54 ALA CA CT1 0.700000E-01 12.0110 0 + 2055 PROF 54 ALA HA HB1 0.900000E-01 1.00800 0 + 2056 PROF 54 ALA CB CT3 -0.270000 12.0110 0 + 2057 PROF 54 ALA HB1 HA3 0.900000E-01 1.00800 0 + 2058 PROF 54 ALA HB2 HA3 0.900000E-01 1.00800 0 + 2059 PROF 54 ALA HB3 HA3 0.900000E-01 1.00800 0 + 2060 PROF 54 ALA C C 0.510000 12.0110 0 + 2061 PROF 54 ALA O O -0.510000 15.9990 0 + 2062 PROF 55 PRO N N -0.290000 14.0070 0 + 2063 PROF 55 PRO CD CP3 0.00000 12.0110 0 + 2064 PROF 55 PRO HD1 HA2 0.900000E-01 1.00800 0 + 2065 PROF 55 PRO HD2 HA2 0.900000E-01 1.00800 0 + 2066 PROF 55 PRO CA CP1 0.200000E-01 12.0110 0 + 2067 PROF 55 PRO HA HB1 0.900000E-01 1.00800 0 + 2068 PROF 55 PRO CB CP2 -0.180000 12.0110 0 + 2069 PROF 55 PRO HB1 HA2 0.900000E-01 1.00800 0 + 2070 PROF 55 PRO HB2 HA2 0.900000E-01 1.00800 0 + 2071 PROF 55 PRO CG CP2 -0.180000 12.0110 0 + 2072 PROF 55 PRO HG1 HA2 0.900000E-01 1.00800 0 + 2073 PROF 55 PRO HG2 HA2 0.900000E-01 1.00800 0 + 2074 PROF 55 PRO C C 0.510000 12.0110 0 + 2075 PROF 55 PRO O O -0.510000 15.9990 0 + 2076 PROF 56 GLY N NH1 -0.470000 14.0070 0 + 2077 PROF 56 GLY HN H 0.310000 1.00800 0 + 2078 PROF 56 GLY CA CT2 -0.200000E-01 12.0110 0 + 2079 PROF 56 GLY HA1 HB2 0.900000E-01 1.00800 0 + 2080 PROF 56 GLY HA2 HB2 0.900000E-01 1.00800 0 + 2081 PROF 56 GLY C C 0.510000 12.0110 0 + 2082 PROF 56 GLY O O -0.510000 15.9990 0 + 2083 PROF 57 ALA N NH1 -0.470000 14.0070 0 + 2084 PROF 57 ALA HN H 0.310000 1.00800 0 + 2085 PROF 57 ALA CA CT1 0.700000E-01 12.0110 0 + 2086 PROF 57 ALA HA HB1 0.900000E-01 1.00800 0 + 2087 PROF 57 ALA CB CT3 -0.270000 12.0110 0 + 2088 PROF 57 ALA HB1 HA3 0.900000E-01 1.00800 0 + 2089 PROF 57 ALA HB2 HA3 0.900000E-01 1.00800 0 + 2090 PROF 57 ALA HB3 HA3 0.900000E-01 1.00800 0 + 2091 PROF 57 ALA C C 0.510000 12.0110 0 + 2092 PROF 57 ALA O O -0.510000 15.9990 0 + 2093 PROF 58 GLN N NH1 -0.470000 14.0070 0 + 2094 PROF 58 GLN HN H 0.310000 1.00800 0 + 2095 PROF 58 GLN CA CT1 0.700000E-01 12.0110 0 + 2096 PROF 58 GLN HA HB1 0.900000E-01 1.00800 0 + 2097 PROF 58 GLN CB CT2 -0.180000 12.0110 0 + 2098 PROF 58 GLN HB1 HA2 0.900000E-01 1.00800 0 + 2099 PROF 58 GLN HB2 HA2 0.900000E-01 1.00800 0 + 2100 PROF 58 GLN CG CT2 -0.180000 12.0110 0 + 2101 PROF 58 GLN HG1 HA2 0.900000E-01 1.00800 0 + 2102 PROF 58 GLN HG2 HA2 0.900000E-01 1.00800 0 + 2103 PROF 58 GLN CD CC 0.550000 12.0110 0 + 2104 PROF 58 GLN OE1 O -0.550000 15.9990 0 + 2105 PROF 58 GLN NE2 NH2 -0.620000 14.0070 0 + 2106 PROF 58 GLN HE21 H 0.320000 1.00800 0 + 2107 PROF 58 GLN HE22 H 0.300000 1.00800 0 + 2108 PROF 58 GLN C C 0.510000 12.0110 0 + 2109 PROF 58 GLN O O -0.510000 15.9990 0 + 2110 PROF 59 LEU N NH1 -0.470000 14.0070 0 + 2111 PROF 59 LEU HN H 0.310000 1.00800 0 + 2112 PROF 59 LEU CA CT1 0.700000E-01 12.0110 0 + 2113 PROF 59 LEU HA HB1 0.900000E-01 1.00800 0 + 2114 PROF 59 LEU CB CT2 -0.180000 12.0110 0 + 2115 PROF 59 LEU HB1 HA2 0.900000E-01 1.00800 0 + 2116 PROF 59 LEU HB2 HA2 0.900000E-01 1.00800 0 + 2117 PROF 59 LEU CG CT1 -0.900000E-01 12.0110 0 + 2118 PROF 59 LEU HG HA1 0.900000E-01 1.00800 0 + 2119 PROF 59 LEU CD1 CT3 -0.270000 12.0110 0 + 2120 PROF 59 LEU HD11 HA3 0.900000E-01 1.00800 0 + 2121 PROF 59 LEU HD12 HA3 0.900000E-01 1.00800 0 + 2122 PROF 59 LEU HD13 HA3 0.900000E-01 1.00800 0 + 2123 PROF 59 LEU CD2 CT3 -0.270000 12.0110 0 + 2124 PROF 59 LEU HD21 HA3 0.900000E-01 1.00800 0 + 2125 PROF 59 LEU HD22 HA3 0.900000E-01 1.00800 0 + 2126 PROF 59 LEU HD23 HA3 0.900000E-01 1.00800 0 + 2127 PROF 59 LEU C C 0.510000 12.0110 0 + 2128 PROF 59 LEU O O -0.510000 15.9990 0 + 2129 PROF 60 ILE N NH1 -0.470000 14.0070 0 + 2130 PROF 60 ILE HN H 0.310000 1.00800 0 + 2131 PROF 60 ILE CA CT1 0.700000E-01 12.0110 0 + 2132 PROF 60 ILE HA HB1 0.900000E-01 1.00800 0 + 2133 PROF 60 ILE CB CT1 -0.900000E-01 12.0110 0 + 2134 PROF 60 ILE HB HA1 0.900000E-01 1.00800 0 + 2135 PROF 60 ILE CG2 CT3 -0.270000 12.0110 0 + 2136 PROF 60 ILE HG21 HA3 0.900000E-01 1.00800 0 + 2137 PROF 60 ILE HG22 HA3 0.900000E-01 1.00800 0 + 2138 PROF 60 ILE HG23 HA3 0.900000E-01 1.00800 0 + 2139 PROF 60 ILE CG1 CT2 -0.180000 12.0110 0 + 2140 PROF 60 ILE HG11 HA2 0.900000E-01 1.00800 0 + 2141 PROF 60 ILE HG12 HA2 0.900000E-01 1.00800 0 + 2142 PROF 60 ILE CD CT3 -0.270000 12.0110 0 + 2143 PROF 60 ILE HD1 HA3 0.900000E-01 1.00800 0 + 2144 PROF 60 ILE HD2 HA3 0.900000E-01 1.00800 0 + 2145 PROF 60 ILE HD3 HA3 0.900000E-01 1.00800 0 + 2146 PROF 60 ILE C C 0.510000 12.0110 0 + 2147 PROF 60 ILE O O -0.510000 15.9990 0 + 2148 PROF 61 THR N NH1 -0.470000 14.0070 0 + 2149 PROF 61 THR HN H 0.310000 1.00800 0 + 2150 PROF 61 THR CA CT1 0.700000E-01 12.0110 0 + 2151 PROF 61 THR HA HB1 0.900000E-01 1.00800 0 + 2152 PROF 61 THR CB CT1 0.140000 12.0110 0 + 2153 PROF 61 THR HB HA1 0.900000E-01 1.00800 0 + 2154 PROF 61 THR OG1 OH1 -0.660000 15.9990 0 + 2155 PROF 61 THR HG1 H 0.430000 1.00800 0 + 2156 PROF 61 THR CG2 CT3 -0.270000 12.0110 0 + 2157 PROF 61 THR HG21 HA3 0.900000E-01 1.00800 0 + 2158 PROF 61 THR HG22 HA3 0.900000E-01 1.00800 0 + 2159 PROF 61 THR HG23 HA3 0.900000E-01 1.00800 0 + 2160 PROF 61 THR C C 0.510000 12.0110 0 + 2161 PROF 61 THR O O -0.510000 15.9990 0 + 2162 PROF 62 TYR N NH1 -0.470000 14.0070 0 + 2163 PROF 62 TYR HN H 0.310000 1.00800 0 + 2164 PROF 62 TYR CA CT1 0.700000E-01 12.0110 0 + 2165 PROF 62 TYR HA HB1 0.900000E-01 1.00800 0 + 2166 PROF 62 TYR CB CT2 -0.180000 12.0110 0 + 2167 PROF 62 TYR HB1 HA2 0.900000E-01 1.00800 0 + 2168 PROF 62 TYR HB2 HA2 0.900000E-01 1.00800 0 + 2169 PROF 62 TYR CG CA 0.00000 12.0110 0 + 2170 PROF 62 TYR CD1 CA -0.115000 12.0110 0 + 2171 PROF 62 TYR HD1 HP 0.115000 1.00800 0 + 2172 PROF 62 TYR CE1 CA -0.115000 12.0110 0 + 2173 PROF 62 TYR HE1 HP 0.115000 1.00800 0 + 2174 PROF 62 TYR CZ CA 0.110000 12.0110 0 + 2175 PROF 62 TYR OH OH1 -0.540000 15.9990 0 + 2176 PROF 62 TYR HH H 0.430000 1.00800 0 + 2177 PROF 62 TYR CD2 CA -0.115000 12.0110 0 + 2178 PROF 62 TYR HD2 HP 0.115000 1.00800 0 + 2179 PROF 62 TYR CE2 CA -0.115000 12.0110 0 + 2180 PROF 62 TYR HE2 HP 0.115000 1.00800 0 + 2181 PROF 62 TYR C C 0.510000 12.0110 0 + 2182 PROF 62 TYR O O -0.510000 15.9990 0 + 2183 PROF 63 PRO N N -0.290000 14.0070 0 + 2184 PROF 63 PRO CD CP3 0.00000 12.0110 0 + 2185 PROF 63 PRO HD1 HA2 0.900000E-01 1.00800 0 + 2186 PROF 63 PRO HD2 HA2 0.900000E-01 1.00800 0 + 2187 PROF 63 PRO CA CP1 0.200000E-01 12.0110 0 + 2188 PROF 63 PRO HA HB1 0.900000E-01 1.00800 0 + 2189 PROF 63 PRO CB CP2 -0.180000 12.0110 0 + 2190 PROF 63 PRO HB1 HA2 0.900000E-01 1.00800 0 + 2191 PROF 63 PRO HB2 HA2 0.900000E-01 1.00800 0 + 2192 PROF 63 PRO CG CP2 -0.180000 12.0110 0 + 2193 PROF 63 PRO HG1 HA2 0.900000E-01 1.00800 0 + 2194 PROF 63 PRO HG2 HA2 0.900000E-01 1.00800 0 + 2195 PROF 63 PRO C C 0.510000 12.0110 0 + 2196 PROF 63 PRO O O -0.510000 15.9990 0 + 2197 PROF 64 ARG N NH1 -0.470000 14.0070 0 + 2198 PROF 64 ARG HN H 0.310000 1.00800 0 + 2199 PROF 64 ARG CA CT1 0.700000E-01 12.0110 0 + 2200 PROF 64 ARG HA HB1 0.900000E-01 1.00800 0 + 2201 PROF 64 ARG CB CT2 -0.180000 12.0110 0 + 2202 PROF 64 ARG HB1 HA2 0.900000E-01 1.00800 0 + 2203 PROF 64 ARG HB2 HA2 0.900000E-01 1.00800 0 + 2204 PROF 64 ARG CG CT2 -0.180000 12.0110 0 + 2205 PROF 64 ARG HG1 HA2 0.900000E-01 1.00800 0 + 2206 PROF 64 ARG HG2 HA2 0.900000E-01 1.00800 0 + 2207 PROF 64 ARG CD CT2 0.200000 12.0110 0 + 2208 PROF 64 ARG HD1 HA2 0.900000E-01 1.00800 0 + 2209 PROF 64 ARG HD2 HA2 0.900000E-01 1.00800 0 + 2210 PROF 64 ARG NE NC2 -0.700000 14.0070 0 + 2211 PROF 64 ARG HE HC 0.440000 1.00800 0 + 2212 PROF 64 ARG CZ C 0.640000 12.0110 0 + 2213 PROF 64 ARG NH1 NC2 -0.800000 14.0070 0 + 2214 PROF 64 ARG HH11 HC 0.460000 1.00800 0 + 2215 PROF 64 ARG HH12 HC 0.460000 1.00800 0 + 2216 PROF 64 ARG NH2 NC2 -0.800000 14.0070 0 + 2217 PROF 64 ARG HH21 HC 0.460000 1.00800 0 + 2218 PROF 64 ARG HH22 HC 0.460000 1.00800 0 + 2219 PROF 64 ARG C C 0.510000 12.0110 0 + 2220 PROF 64 ARG O O -0.510000 15.9990 0 + 2221 PROF 65 ALA N NH1 -0.470000 14.0070 0 + 2222 PROF 65 ALA HN H 0.310000 1.00800 0 + 2223 PROF 65 ALA CA CT1 0.700000E-01 12.0110 0 + 2224 PROF 65 ALA HA HB1 0.900000E-01 1.00800 0 + 2225 PROF 65 ALA CB CT3 -0.270000 12.0110 0 + 2226 PROF 65 ALA HB1 HA3 0.900000E-01 1.00800 0 + 2227 PROF 65 ALA HB2 HA3 0.900000E-01 1.00800 0 + 2228 PROF 65 ALA HB3 HA3 0.900000E-01 1.00800 0 + 2229 PROF 65 ALA C C 0.510000 12.0110 0 + 2230 PROF 65 ALA O O -0.510000 15.9990 0 + 2231 PROF 66 LEU N NH1 -0.470000 14.0070 0 + 2232 PROF 66 LEU HN H 0.310000 1.00800 0 + 2233 PROF 66 LEU CA CT1 0.700000E-01 12.0110 0 + 2234 PROF 66 LEU HA HB1 0.900000E-01 1.00800 0 + 2235 PROF 66 LEU CB CT2 -0.180000 12.0110 0 + 2236 PROF 66 LEU HB1 HA2 0.900000E-01 1.00800 0 + 2237 PROF 66 LEU HB2 HA2 0.900000E-01 1.00800 0 + 2238 PROF 66 LEU CG CT1 -0.900000E-01 12.0110 0 + 2239 PROF 66 LEU HG HA1 0.900000E-01 1.00800 0 + 2240 PROF 66 LEU CD1 CT3 -0.270000 12.0110 0 + 2241 PROF 66 LEU HD11 HA3 0.900000E-01 1.00800 0 + 2242 PROF 66 LEU HD12 HA3 0.900000E-01 1.00800 0 + 2243 PROF 66 LEU HD13 HA3 0.900000E-01 1.00800 0 + 2244 PROF 66 LEU CD2 CT3 -0.270000 12.0110 0 + 2245 PROF 66 LEU HD21 HA3 0.900000E-01 1.00800 0 + 2246 PROF 66 LEU HD22 HA3 0.900000E-01 1.00800 0 + 2247 PROF 66 LEU HD23 HA3 0.900000E-01 1.00800 0 + 2248 PROF 66 LEU C C 0.510000 12.0110 0 + 2249 PROF 66 LEU O O -0.510000 15.9990 0 + 2250 PROF 67 TRP N NH1 -0.470000 14.0070 0 + 2251 PROF 67 TRP HN H 0.310000 1.00800 0 + 2252 PROF 67 TRP CA CT1 0.700000E-01 12.0110 0 + 2253 PROF 67 TRP HA HB1 0.900000E-01 1.00800 0 + 2254 PROF 67 TRP CB CT2 -0.180000 12.0110 0 + 2255 PROF 67 TRP HB1 HA2 0.900000E-01 1.00800 0 + 2256 PROF 67 TRP HB2 HA2 0.900000E-01 1.00800 0 + 2257 PROF 67 TRP CG CY -0.300000E-01 12.0110 0 + 2258 PROF 67 TRP CD1 CA -0.150000 12.0110 0 + 2259 PROF 67 TRP HD1 HP 0.220000 1.00800 0 + 2260 PROF 67 TRP NE1 NY -0.510000 14.0070 0 + 2261 PROF 67 TRP HE1 H 0.370000 1.00800 0 + 2262 PROF 67 TRP CE2 CPT 0.240000 12.0110 0 + 2263 PROF 67 TRP CD2 CPT 0.110000 12.0110 0 + 2264 PROF 67 TRP CE3 CAI -0.250000 12.0110 0 + 2265 PROF 67 TRP HE3 HP 0.170000 1.00800 0 + 2266 PROF 67 TRP CZ3 CA -0.200000 12.0110 0 + 2267 PROF 67 TRP HZ3 HP 0.140000 1.00800 0 + 2268 PROF 67 TRP CZ2 CAI -0.270000 12.0110 0 + 2269 PROF 67 TRP HZ2 HP 0.160000 1.00800 0 + 2270 PROF 67 TRP CH2 CA -0.140000 12.0110 0 + 2271 PROF 67 TRP HH2 HP 0.140000 1.00800 0 + 2272 PROF 67 TRP C C 0.510000 12.0110 0 + 2273 PROF 67 TRP O O -0.510000 15.9990 0 + 2274 PROF 68 TRP N NH1 -0.470000 14.0070 0 + 2275 PROF 68 TRP HN H 0.310000 1.00800 0 + 2276 PROF 68 TRP CA CT1 0.700000E-01 12.0110 0 + 2277 PROF 68 TRP HA HB1 0.900000E-01 1.00800 0 + 2278 PROF 68 TRP CB CT2 -0.180000 12.0110 0 + 2279 PROF 68 TRP HB1 HA2 0.900000E-01 1.00800 0 + 2280 PROF 68 TRP HB2 HA2 0.900000E-01 1.00800 0 + 2281 PROF 68 TRP CG CY -0.300000E-01 12.0110 0 + 2282 PROF 68 TRP CD1 CA -0.150000 12.0110 0 + 2283 PROF 68 TRP HD1 HP 0.220000 1.00800 0 + 2284 PROF 68 TRP NE1 NY -0.510000 14.0070 0 + 2285 PROF 68 TRP HE1 H 0.370000 1.00800 0 + 2286 PROF 68 TRP CE2 CPT 0.240000 12.0110 0 + 2287 PROF 68 TRP CD2 CPT 0.110000 12.0110 0 + 2288 PROF 68 TRP CE3 CAI -0.250000 12.0110 0 + 2289 PROF 68 TRP HE3 HP 0.170000 1.00800 0 + 2290 PROF 68 TRP CZ3 CA -0.200000 12.0110 0 + 2291 PROF 68 TRP HZ3 HP 0.140000 1.00800 0 + 2292 PROF 68 TRP CZ2 CAI -0.270000 12.0110 0 + 2293 PROF 68 TRP HZ2 HP 0.160000 1.00800 0 + 2294 PROF 68 TRP CH2 CA -0.140000 12.0110 0 + 2295 PROF 68 TRP HH2 HP 0.140000 1.00800 0 + 2296 PROF 68 TRP C C 0.510000 12.0110 0 + 2297 PROF 68 TRP O O -0.510000 15.9990 0 + 2298 PROF 69 SER N NH1 -0.470000 14.0070 0 + 2299 PROF 69 SER HN H 0.310000 1.00800 0 + 2300 PROF 69 SER CA CT1 0.700000E-01 12.0110 0 + 2301 PROF 69 SER HA HB1 0.900000E-01 1.00800 0 + 2302 PROF 69 SER CB CT2 0.500000E-01 12.0110 0 + 2303 PROF 69 SER HB1 HA2 0.900000E-01 1.00800 0 + 2304 PROF 69 SER HB2 HA2 0.900000E-01 1.00800 0 + 2305 PROF 69 SER OG OH1 -0.660000 15.9990 0 + 2306 PROF 69 SER HG1 H 0.430000 1.00800 0 + 2307 PROF 69 SER C C 0.510000 12.0110 0 + 2308 PROF 69 SER O O -0.510000 15.9990 0 + 2309 PROF 70 VAL N NH1 -0.470000 14.0070 0 + 2310 PROF 70 VAL HN H 0.310000 1.00800 0 + 2311 PROF 70 VAL CA CT1 0.700000E-01 12.0110 0 + 2312 PROF 70 VAL HA HB1 0.900000E-01 1.00800 0 + 2313 PROF 70 VAL CB CT1 -0.900000E-01 12.0110 0 + 2314 PROF 70 VAL HB HA1 0.900000E-01 1.00800 0 + 2315 PROF 70 VAL CG1 CT3 -0.270000 12.0110 0 + 2316 PROF 70 VAL HG11 HA3 0.900000E-01 1.00800 0 + 2317 PROF 70 VAL HG12 HA3 0.900000E-01 1.00800 0 + 2318 PROF 70 VAL HG13 HA3 0.900000E-01 1.00800 0 + 2319 PROF 70 VAL CG2 CT3 -0.270000 12.0110 0 + 2320 PROF 70 VAL HG21 HA3 0.900000E-01 1.00800 0 + 2321 PROF 70 VAL HG22 HA3 0.900000E-01 1.00800 0 + 2322 PROF 70 VAL HG23 HA3 0.900000E-01 1.00800 0 + 2323 PROF 70 VAL C C 0.510000 12.0110 0 + 2324 PROF 70 VAL O O -0.510000 15.9990 0 + 2325 PROF 71 GLU N NH1 -0.470000 14.0070 0 + 2326 PROF 71 GLU HN H 0.310000 1.00800 0 + 2327 PROF 71 GLU CA CT1 0.700000E-01 12.0110 0 + 2328 PROF 71 GLU HA HB1 0.900000E-01 1.00800 0 + 2329 PROF 71 GLU CB CT2A -0.180000 12.0110 0 + 2330 PROF 71 GLU HB1 HA2 0.900000E-01 1.00800 0 + 2331 PROF 71 GLU HB2 HA2 0.900000E-01 1.00800 0 + 2332 PROF 71 GLU CG CT2 -0.210000 12.0110 0 + 2333 PROF 71 GLU HG1 HA2 0.900000E-01 1.00800 0 + 2334 PROF 71 GLU HG2 HA2 0.900000E-01 1.00800 0 + 2335 PROF 71 GLU CD CD 0.750000 12.0110 0 + 2336 PROF 71 GLU OE1 OB -0.550000 15.9990 0 + 2337 PROF 71 GLU OE2 OH1 -0.610000 15.9990 0 + 2338 PROF 71 GLU HE2 H 0.440000 1.00800 0 + 2339 PROF 71 GLU C C 0.510000 12.0110 0 + 2340 PROF 71 GLU O O -0.510000 15.9990 0 + 2341 PROF 72 THR N NH1 -0.470000 14.0070 0 + 2342 PROF 72 THR HN H 0.310000 1.00800 0 + 2343 PROF 72 THR CA CT1 0.700000E-01 12.0110 0 + 2344 PROF 72 THR HA HB1 0.900000E-01 1.00800 0 + 2345 PROF 72 THR CB CT1 0.140000 12.0110 0 + 2346 PROF 72 THR HB HA1 0.900000E-01 1.00800 0 + 2347 PROF 72 THR OG1 OH1 -0.660000 15.9990 0 + 2348 PROF 72 THR HG1 H 0.430000 1.00800 0 + 2349 PROF 72 THR CG2 CT3 -0.270000 12.0110 0 + 2350 PROF 72 THR HG21 HA3 0.900000E-01 1.00800 0 + 2351 PROF 72 THR HG22 HA3 0.900000E-01 1.00800 0 + 2352 PROF 72 THR HG23 HA3 0.900000E-01 1.00800 0 + 2353 PROF 72 THR C C 0.510000 12.0110 0 + 2354 PROF 72 THR O O -0.510000 15.9990 0 + 2355 PROF 73 ALA N NH1 -0.470000 14.0070 0 + 2356 PROF 73 ALA HN H 0.310000 1.00800 0 + 2357 PROF 73 ALA CA CT1 0.700000E-01 12.0110 0 + 2358 PROF 73 ALA HA HB1 0.900000E-01 1.00800 0 + 2359 PROF 73 ALA CB CT3 -0.270000 12.0110 0 + 2360 PROF 73 ALA HB1 HA3 0.900000E-01 1.00800 0 + 2361 PROF 73 ALA HB2 HA3 0.900000E-01 1.00800 0 + 2362 PROF 73 ALA HB3 HA3 0.900000E-01 1.00800 0 + 2363 PROF 73 ALA C C 0.510000 12.0110 0 + 2364 PROF 73 ALA O O -0.510000 15.9990 0 + 2365 PROF 74 THR N NH1 -0.470000 14.0070 0 + 2366 PROF 74 THR HN H 0.310000 1.00800 0 + 2367 PROF 74 THR CA CT1 0.700000E-01 12.0110 0 + 2368 PROF 74 THR HA HB1 0.900000E-01 1.00800 0 + 2369 PROF 74 THR CB CT1 0.140000 12.0110 0 + 2370 PROF 74 THR HB HA1 0.900000E-01 1.00800 0 + 2371 PROF 74 THR OG1 OH1 -0.660000 15.9990 0 + 2372 PROF 74 THR HG1 H 0.430000 1.00800 0 + 2373 PROF 74 THR CG2 CT3 -0.270000 12.0110 0 + 2374 PROF 74 THR HG21 HA3 0.900000E-01 1.00800 0 + 2375 PROF 74 THR HG22 HA3 0.900000E-01 1.00800 0 + 2376 PROF 74 THR HG23 HA3 0.900000E-01 1.00800 0 + 2377 PROF 74 THR C C 0.510000 12.0110 0 + 2378 PROF 74 THR O O -0.510000 15.9990 0 + 2379 PROF 75 THR N NH1 -0.470000 14.0070 0 + 2380 PROF 75 THR HN H 0.310000 1.00800 0 + 2381 PROF 75 THR CA CT1 0.700000E-01 12.0110 0 + 2382 PROF 75 THR HA HB1 0.900000E-01 1.00800 0 + 2383 PROF 75 THR CB CT1 0.140000 12.0110 0 + 2384 PROF 75 THR HB HA1 0.900000E-01 1.00800 0 + 2385 PROF 75 THR OG1 OH1 -0.660000 15.9990 0 + 2386 PROF 75 THR HG1 H 0.430000 1.00800 0 + 2387 PROF 75 THR CG2 CT3 -0.270000 12.0110 0 + 2388 PROF 75 THR HG21 HA3 0.900000E-01 1.00800 0 + 2389 PROF 75 THR HG22 HA3 0.900000E-01 1.00800 0 + 2390 PROF 75 THR HG23 HA3 0.900000E-01 1.00800 0 + 2391 PROF 75 THR C C 0.510000 12.0110 0 + 2392 PROF 75 THR O O -0.510000 15.9990 0 + 2393 PROF 76 VAL N NH1 -0.470000 14.0070 0 + 2394 PROF 76 VAL HN H 0.310000 1.00800 0 + 2395 PROF 76 VAL CA CT1 0.700000E-01 12.0110 0 + 2396 PROF 76 VAL HA HB1 0.900000E-01 1.00800 0 + 2397 PROF 76 VAL CB CT1 -0.900000E-01 12.0110 0 + 2398 PROF 76 VAL HB HA1 0.900000E-01 1.00800 0 + 2399 PROF 76 VAL CG1 CT3 -0.270000 12.0110 0 + 2400 PROF 76 VAL HG11 HA3 0.900000E-01 1.00800 0 + 2401 PROF 76 VAL HG12 HA3 0.900000E-01 1.00800 0 + 2402 PROF 76 VAL HG13 HA3 0.900000E-01 1.00800 0 + 2403 PROF 76 VAL CG2 CT3 -0.270000 12.0110 0 + 2404 PROF 76 VAL HG21 HA3 0.900000E-01 1.00800 0 + 2405 PROF 76 VAL HG22 HA3 0.900000E-01 1.00800 0 + 2406 PROF 76 VAL HG23 HA3 0.900000E-01 1.00800 0 + 2407 PROF 76 VAL C C 0.510000 12.0110 0 + 2408 PROF 76 VAL O O -0.510000 15.9990 0 + 2409 PROF 77 GLY N NH1 -0.470000 14.0070 0 + 2410 PROF 77 GLY HN H 0.310000 1.00800 0 + 2411 PROF 77 GLY CA CT2 -0.200000E-01 12.0110 0 + 2412 PROF 77 GLY HA1 HB2 0.900000E-01 1.00800 0 + 2413 PROF 77 GLY HA2 HB2 0.900000E-01 1.00800 0 + 2414 PROF 77 GLY C C 0.510000 12.0110 0 + 2415 PROF 77 GLY O O -0.510000 15.9990 0 + 2416 PROF 78 TYR N NH1 -0.470000 14.0070 0 + 2417 PROF 78 TYR HN H 0.310000 1.00800 0 + 2418 PROF 78 TYR CA CT1 0.700000E-01 12.0110 0 + 2419 PROF 78 TYR HA HB1 0.900000E-01 1.00800 0 + 2420 PROF 78 TYR CB CT2 -0.180000 12.0110 0 + 2421 PROF 78 TYR HB1 HA2 0.900000E-01 1.00800 0 + 2422 PROF 78 TYR HB2 HA2 0.900000E-01 1.00800 0 + 2423 PROF 78 TYR CG CA 0.00000 12.0110 0 + 2424 PROF 78 TYR CD1 CA -0.115000 12.0110 0 + 2425 PROF 78 TYR HD1 HP 0.115000 1.00800 0 + 2426 PROF 78 TYR CE1 CA -0.115000 12.0110 0 + 2427 PROF 78 TYR HE1 HP 0.115000 1.00800 0 + 2428 PROF 78 TYR CZ CA 0.110000 12.0110 0 + 2429 PROF 78 TYR OH OH1 -0.540000 15.9990 0 + 2430 PROF 78 TYR HH H 0.430000 1.00800 0 + 2431 PROF 78 TYR CD2 CA -0.115000 12.0110 0 + 2432 PROF 78 TYR HD2 HP 0.115000 1.00800 0 + 2433 PROF 78 TYR CE2 CA -0.115000 12.0110 0 + 2434 PROF 78 TYR HE2 HP 0.115000 1.00800 0 + 2435 PROF 78 TYR C C 0.510000 12.0110 0 + 2436 PROF 78 TYR O O -0.510000 15.9990 0 + 2437 PROF 79 GLY N NH1 -0.470000 14.0070 0 + 2438 PROF 79 GLY HN H 0.310000 1.00800 0 + 2439 PROF 79 GLY CA CT2 -0.200000E-01 12.0110 0 + 2440 PROF 79 GLY HA1 HB2 0.900000E-01 1.00800 0 + 2441 PROF 79 GLY HA2 HB2 0.900000E-01 1.00800 0 + 2442 PROF 79 GLY C C 0.510000 12.0110 0 + 2443 PROF 79 GLY O O -0.510000 15.9990 0 + 2444 PROF 80 ASP N NH1 -0.470000 14.0070 0 + 2445 PROF 80 ASP HN H 0.310000 1.00800 0 + 2446 PROF 80 ASP CA CT1 0.700000E-01 12.0110 0 + 2447 PROF 80 ASP HA HB1 0.900000E-01 1.00800 0 + 2448 PROF 80 ASP CB CT2A -0.280000 12.0110 0 + 2449 PROF 80 ASP HB1 HA2 0.900000E-01 1.00800 0 + 2450 PROF 80 ASP HB2 HA2 0.900000E-01 1.00800 0 + 2451 PROF 80 ASP CG CC 0.620000 12.0110 0 + 2452 PROF 80 ASP OD1 OC -0.760000 15.9990 0 + 2453 PROF 80 ASP OD2 OC -0.760000 15.9990 0 + 2454 PROF 80 ASP C C 0.510000 12.0110 0 + 2455 PROF 80 ASP O O -0.510000 15.9990 0 + 2456 PROF 81 LEU N NH1 -0.470000 14.0070 0 + 2457 PROF 81 LEU HN H 0.310000 1.00800 0 + 2458 PROF 81 LEU CA CT1 0.700000E-01 12.0110 0 + 2459 PROF 81 LEU HA HB1 0.900000E-01 1.00800 0 + 2460 PROF 81 LEU CB CT2 -0.180000 12.0110 0 + 2461 PROF 81 LEU HB1 HA2 0.900000E-01 1.00800 0 + 2462 PROF 81 LEU HB2 HA2 0.900000E-01 1.00800 0 + 2463 PROF 81 LEU CG CT1 -0.900000E-01 12.0110 0 + 2464 PROF 81 LEU HG HA1 0.900000E-01 1.00800 0 + 2465 PROF 81 LEU CD1 CT3 -0.270000 12.0110 0 + 2466 PROF 81 LEU HD11 HA3 0.900000E-01 1.00800 0 + 2467 PROF 81 LEU HD12 HA3 0.900000E-01 1.00800 0 + 2468 PROF 81 LEU HD13 HA3 0.900000E-01 1.00800 0 + 2469 PROF 81 LEU CD2 CT3 -0.270000 12.0110 0 + 2470 PROF 81 LEU HD21 HA3 0.900000E-01 1.00800 0 + 2471 PROF 81 LEU HD22 HA3 0.900000E-01 1.00800 0 + 2472 PROF 81 LEU HD23 HA3 0.900000E-01 1.00800 0 + 2473 PROF 81 LEU C C 0.510000 12.0110 0 + 2474 PROF 81 LEU O O -0.510000 15.9990 0 + 2475 PROF 82 TYR N NH1 -0.470000 14.0070 0 + 2476 PROF 82 TYR HN H 0.310000 1.00800 0 + 2477 PROF 82 TYR CA CT1 0.700000E-01 12.0110 0 + 2478 PROF 82 TYR HA HB1 0.900000E-01 1.00800 0 + 2479 PROF 82 TYR CB CT2 -0.180000 12.0110 0 + 2480 PROF 82 TYR HB1 HA2 0.900000E-01 1.00800 0 + 2481 PROF 82 TYR HB2 HA2 0.900000E-01 1.00800 0 + 2482 PROF 82 TYR CG CA 0.00000 12.0110 0 + 2483 PROF 82 TYR CD1 CA -0.115000 12.0110 0 + 2484 PROF 82 TYR HD1 HP 0.115000 1.00800 0 + 2485 PROF 82 TYR CE1 CA -0.115000 12.0110 0 + 2486 PROF 82 TYR HE1 HP 0.115000 1.00800 0 + 2487 PROF 82 TYR CZ CA 0.110000 12.0110 0 + 2488 PROF 82 TYR OH OH1 -0.540000 15.9990 0 + 2489 PROF 82 TYR HH H 0.430000 1.00800 0 + 2490 PROF 82 TYR CD2 CA -0.115000 12.0110 0 + 2491 PROF 82 TYR HD2 HP 0.115000 1.00800 0 + 2492 PROF 82 TYR CE2 CA -0.115000 12.0110 0 + 2493 PROF 82 TYR HE2 HP 0.115000 1.00800 0 + 2494 PROF 82 TYR C C 0.510000 12.0110 0 + 2495 PROF 82 TYR O O -0.510000 15.9990 0 + 2496 PROF 83 PRO N N -0.290000 14.0070 0 + 2497 PROF 83 PRO CD CP3 0.00000 12.0110 0 + 2498 PROF 83 PRO HD1 HA2 0.900000E-01 1.00800 0 + 2499 PROF 83 PRO HD2 HA2 0.900000E-01 1.00800 0 + 2500 PROF 83 PRO CA CP1 0.200000E-01 12.0110 0 + 2501 PROF 83 PRO HA HB1 0.900000E-01 1.00800 0 + 2502 PROF 83 PRO CB CP2 -0.180000 12.0110 0 + 2503 PROF 83 PRO HB1 HA2 0.900000E-01 1.00800 0 + 2504 PROF 83 PRO HB2 HA2 0.900000E-01 1.00800 0 + 2505 PROF 83 PRO CG CP2 -0.180000 12.0110 0 + 2506 PROF 83 PRO HG1 HA2 0.900000E-01 1.00800 0 + 2507 PROF 83 PRO HG2 HA2 0.900000E-01 1.00800 0 + 2508 PROF 83 PRO C C 0.510000 12.0110 0 + 2509 PROF 83 PRO O O -0.510000 15.9990 0 + 2510 PROF 84 VAL N NH1 -0.470000 14.0070 0 + 2511 PROF 84 VAL HN H 0.310000 1.00800 0 + 2512 PROF 84 VAL CA CT1 0.700000E-01 12.0110 0 + 2513 PROF 84 VAL HA HB1 0.900000E-01 1.00800 0 + 2514 PROF 84 VAL CB CT1 -0.900000E-01 12.0110 0 + 2515 PROF 84 VAL HB HA1 0.900000E-01 1.00800 0 + 2516 PROF 84 VAL CG1 CT3 -0.270000 12.0110 0 + 2517 PROF 84 VAL HG11 HA3 0.900000E-01 1.00800 0 + 2518 PROF 84 VAL HG12 HA3 0.900000E-01 1.00800 0 + 2519 PROF 84 VAL HG13 HA3 0.900000E-01 1.00800 0 + 2520 PROF 84 VAL CG2 CT3 -0.270000 12.0110 0 + 2521 PROF 84 VAL HG21 HA3 0.900000E-01 1.00800 0 + 2522 PROF 84 VAL HG22 HA3 0.900000E-01 1.00800 0 + 2523 PROF 84 VAL HG23 HA3 0.900000E-01 1.00800 0 + 2524 PROF 84 VAL C C 0.510000 12.0110 0 + 2525 PROF 84 VAL O O -0.510000 15.9990 0 + 2526 PROF 85 THR N NH1 -0.470000 14.0070 0 + 2527 PROF 85 THR HN H 0.310000 1.00800 0 + 2528 PROF 85 THR CA CT1 0.700000E-01 12.0110 0 + 2529 PROF 85 THR HA HB1 0.900000E-01 1.00800 0 + 2530 PROF 85 THR CB CT1 0.140000 12.0110 0 + 2531 PROF 85 THR HB HA1 0.900000E-01 1.00800 0 + 2532 PROF 85 THR OG1 OH1 -0.660000 15.9990 0 + 2533 PROF 85 THR HG1 H 0.430000 1.00800 0 + 2534 PROF 85 THR CG2 CT3 -0.270000 12.0110 0 + 2535 PROF 85 THR HG21 HA3 0.900000E-01 1.00800 0 + 2536 PROF 85 THR HG22 HA3 0.900000E-01 1.00800 0 + 2537 PROF 85 THR HG23 HA3 0.900000E-01 1.00800 0 + 2538 PROF 85 THR C C 0.510000 12.0110 0 + 2539 PROF 85 THR O O -0.510000 15.9990 0 + 2540 PROF 86 LEU N NH1 -0.470000 14.0070 0 + 2541 PROF 86 LEU HN H 0.310000 1.00800 0 + 2542 PROF 86 LEU CA CT1 0.700000E-01 12.0110 0 + 2543 PROF 86 LEU HA HB1 0.900000E-01 1.00800 0 + 2544 PROF 86 LEU CB CT2 -0.180000 12.0110 0 + 2545 PROF 86 LEU HB1 HA2 0.900000E-01 1.00800 0 + 2546 PROF 86 LEU HB2 HA2 0.900000E-01 1.00800 0 + 2547 PROF 86 LEU CG CT1 -0.900000E-01 12.0110 0 + 2548 PROF 86 LEU HG HA1 0.900000E-01 1.00800 0 + 2549 PROF 86 LEU CD1 CT3 -0.270000 12.0110 0 + 2550 PROF 86 LEU HD11 HA3 0.900000E-01 1.00800 0 + 2551 PROF 86 LEU HD12 HA3 0.900000E-01 1.00800 0 + 2552 PROF 86 LEU HD13 HA3 0.900000E-01 1.00800 0 + 2553 PROF 86 LEU CD2 CT3 -0.270000 12.0110 0 + 2554 PROF 86 LEU HD21 HA3 0.900000E-01 1.00800 0 + 2555 PROF 86 LEU HD22 HA3 0.900000E-01 1.00800 0 + 2556 PROF 86 LEU HD23 HA3 0.900000E-01 1.00800 0 + 2557 PROF 86 LEU C C 0.510000 12.0110 0 + 2558 PROF 86 LEU O O -0.510000 15.9990 0 + 2559 PROF 87 TRP N NH1 -0.470000 14.0070 0 + 2560 PROF 87 TRP HN H 0.310000 1.00800 0 + 2561 PROF 87 TRP CA CT1 0.700000E-01 12.0110 0 + 2562 PROF 87 TRP HA HB1 0.900000E-01 1.00800 0 + 2563 PROF 87 TRP CB CT2 -0.180000 12.0110 0 + 2564 PROF 87 TRP HB1 HA2 0.900000E-01 1.00800 0 + 2565 PROF 87 TRP HB2 HA2 0.900000E-01 1.00800 0 + 2566 PROF 87 TRP CG CY -0.300000E-01 12.0110 0 + 2567 PROF 87 TRP CD1 CA -0.150000 12.0110 0 + 2568 PROF 87 TRP HD1 HP 0.220000 1.00800 0 + 2569 PROF 87 TRP NE1 NY -0.510000 14.0070 0 + 2570 PROF 87 TRP HE1 H 0.370000 1.00800 0 + 2571 PROF 87 TRP CE2 CPT 0.240000 12.0110 0 + 2572 PROF 87 TRP CD2 CPT 0.110000 12.0110 0 + 2573 PROF 87 TRP CE3 CAI -0.250000 12.0110 0 + 2574 PROF 87 TRP HE3 HP 0.170000 1.00800 0 + 2575 PROF 87 TRP CZ3 CA -0.200000 12.0110 0 + 2576 PROF 87 TRP HZ3 HP 0.140000 1.00800 0 + 2577 PROF 87 TRP CZ2 CAI -0.270000 12.0110 0 + 2578 PROF 87 TRP HZ2 HP 0.160000 1.00800 0 + 2579 PROF 87 TRP CH2 CA -0.140000 12.0110 0 + 2580 PROF 87 TRP HH2 HP 0.140000 1.00800 0 + 2581 PROF 87 TRP C C 0.510000 12.0110 0 + 2582 PROF 87 TRP O O -0.510000 15.9990 0 + 2583 PROF 88 GLY N NH1 -0.470000 14.0070 0 + 2584 PROF 88 GLY HN H 0.310000 1.00800 0 + 2585 PROF 88 GLY CA CT2 -0.200000E-01 12.0110 0 + 2586 PROF 88 GLY HA1 HB2 0.900000E-01 1.00800 0 + 2587 PROF 88 GLY HA2 HB2 0.900000E-01 1.00800 0 + 2588 PROF 88 GLY C C 0.510000 12.0110 0 + 2589 PROF 88 GLY O O -0.510000 15.9990 0 + 2590 PROF 89 ARG N NH1 -0.470000 14.0070 0 + 2591 PROF 89 ARG HN H 0.310000 1.00800 0 + 2592 PROF 89 ARG CA CT1 0.700000E-01 12.0110 0 + 2593 PROF 89 ARG HA HB1 0.900000E-01 1.00800 0 + 2594 PROF 89 ARG CB CT2 -0.180000 12.0110 0 + 2595 PROF 89 ARG HB1 HA2 0.900000E-01 1.00800 0 + 2596 PROF 89 ARG HB2 HA2 0.900000E-01 1.00800 0 + 2597 PROF 89 ARG CG CT2 -0.180000 12.0110 0 + 2598 PROF 89 ARG HG1 HA2 0.900000E-01 1.00800 0 + 2599 PROF 89 ARG HG2 HA2 0.900000E-01 1.00800 0 + 2600 PROF 89 ARG CD CT2 0.200000 12.0110 0 + 2601 PROF 89 ARG HD1 HA2 0.900000E-01 1.00800 0 + 2602 PROF 89 ARG HD2 HA2 0.900000E-01 1.00800 0 + 2603 PROF 89 ARG NE NC2 -0.700000 14.0070 0 + 2604 PROF 89 ARG HE HC 0.440000 1.00800 0 + 2605 PROF 89 ARG CZ C 0.640000 12.0110 0 + 2606 PROF 89 ARG NH1 NC2 -0.800000 14.0070 0 + 2607 PROF 89 ARG HH11 HC 0.460000 1.00800 0 + 2608 PROF 89 ARG HH12 HC 0.460000 1.00800 0 + 2609 PROF 89 ARG NH2 NC2 -0.800000 14.0070 0 + 2610 PROF 89 ARG HH21 HC 0.460000 1.00800 0 + 2611 PROF 89 ARG HH22 HC 0.460000 1.00800 0 + 2612 PROF 89 ARG C C 0.510000 12.0110 0 + 2613 PROF 89 ARG O O -0.510000 15.9990 0 + 2614 PROF 90 CYS N NH1 -0.470000 14.0070 0 + 2615 PROF 90 CYS HN H 0.310000 1.00800 0 + 2616 PROF 90 CYS CA CT1 0.700000E-01 12.0110 0 + 2617 PROF 90 CYS HA HB1 0.900000E-01 1.00800 0 + 2618 PROF 90 CYS CB CT2 -0.110000 12.0110 0 + 2619 PROF 90 CYS HB1 HA2 0.900000E-01 1.00800 0 + 2620 PROF 90 CYS HB2 HA2 0.900000E-01 1.00800 0 + 2621 PROF 90 CYS SG S -0.230000 32.0600 0 + 2622 PROF 90 CYS HG1 HS 0.160000 1.00800 0 + 2623 PROF 90 CYS C C 0.510000 12.0110 0 + 2624 PROF 90 CYS O O -0.510000 15.9990 0 + 2625 PROF 91 VAL N NH1 -0.470000 14.0070 0 + 2626 PROF 91 VAL HN H 0.310000 1.00800 0 + 2627 PROF 91 VAL CA CT1 0.700000E-01 12.0110 0 + 2628 PROF 91 VAL HA HB1 0.900000E-01 1.00800 0 + 2629 PROF 91 VAL CB CT1 -0.900000E-01 12.0110 0 + 2630 PROF 91 VAL HB HA1 0.900000E-01 1.00800 0 + 2631 PROF 91 VAL CG1 CT3 -0.270000 12.0110 0 + 2632 PROF 91 VAL HG11 HA3 0.900000E-01 1.00800 0 + 2633 PROF 91 VAL HG12 HA3 0.900000E-01 1.00800 0 + 2634 PROF 91 VAL HG13 HA3 0.900000E-01 1.00800 0 + 2635 PROF 91 VAL CG2 CT3 -0.270000 12.0110 0 + 2636 PROF 91 VAL HG21 HA3 0.900000E-01 1.00800 0 + 2637 PROF 91 VAL HG22 HA3 0.900000E-01 1.00800 0 + 2638 PROF 91 VAL HG23 HA3 0.900000E-01 1.00800 0 + 2639 PROF 91 VAL C C 0.510000 12.0110 0 + 2640 PROF 91 VAL O O -0.510000 15.9990 0 + 2641 PROF 92 ALA N NH1 -0.470000 14.0070 0 + 2642 PROF 92 ALA HN H 0.310000 1.00800 0 + 2643 PROF 92 ALA CA CT1 0.700000E-01 12.0110 0 + 2644 PROF 92 ALA HA HB1 0.900000E-01 1.00800 0 + 2645 PROF 92 ALA CB CT3 -0.270000 12.0110 0 + 2646 PROF 92 ALA HB1 HA3 0.900000E-01 1.00800 0 + 2647 PROF 92 ALA HB2 HA3 0.900000E-01 1.00800 0 + 2648 PROF 92 ALA HB3 HA3 0.900000E-01 1.00800 0 + 2649 PROF 92 ALA C C 0.510000 12.0110 0 + 2650 PROF 92 ALA O O -0.510000 15.9990 0 + 2651 PROF 93 VAL N NH1 -0.470000 14.0070 0 + 2652 PROF 93 VAL HN H 0.310000 1.00800 0 + 2653 PROF 93 VAL CA CT1 0.700000E-01 12.0110 0 + 2654 PROF 93 VAL HA HB1 0.900000E-01 1.00800 0 + 2655 PROF 93 VAL CB CT1 -0.900000E-01 12.0110 0 + 2656 PROF 93 VAL HB HA1 0.900000E-01 1.00800 0 + 2657 PROF 93 VAL CG1 CT3 -0.270000 12.0110 0 + 2658 PROF 93 VAL HG11 HA3 0.900000E-01 1.00800 0 + 2659 PROF 93 VAL HG12 HA3 0.900000E-01 1.00800 0 + 2660 PROF 93 VAL HG13 HA3 0.900000E-01 1.00800 0 + 2661 PROF 93 VAL CG2 CT3 -0.270000 12.0110 0 + 2662 PROF 93 VAL HG21 HA3 0.900000E-01 1.00800 0 + 2663 PROF 93 VAL HG22 HA3 0.900000E-01 1.00800 0 + 2664 PROF 93 VAL HG23 HA3 0.900000E-01 1.00800 0 + 2665 PROF 93 VAL C C 0.510000 12.0110 0 + 2666 PROF 93 VAL O O -0.510000 15.9990 0 + 2667 PROF 94 VAL N NH1 -0.470000 14.0070 0 + 2668 PROF 94 VAL HN H 0.310000 1.00800 0 + 2669 PROF 94 VAL CA CT1 0.700000E-01 12.0110 0 + 2670 PROF 94 VAL HA HB1 0.900000E-01 1.00800 0 + 2671 PROF 94 VAL CB CT1 -0.900000E-01 12.0110 0 + 2672 PROF 94 VAL HB HA1 0.900000E-01 1.00800 0 + 2673 PROF 94 VAL CG1 CT3 -0.270000 12.0110 0 + 2674 PROF 94 VAL HG11 HA3 0.900000E-01 1.00800 0 + 2675 PROF 94 VAL HG12 HA3 0.900000E-01 1.00800 0 + 2676 PROF 94 VAL HG13 HA3 0.900000E-01 1.00800 0 + 2677 PROF 94 VAL CG2 CT3 -0.270000 12.0110 0 + 2678 PROF 94 VAL HG21 HA3 0.900000E-01 1.00800 0 + 2679 PROF 94 VAL HG22 HA3 0.900000E-01 1.00800 0 + 2680 PROF 94 VAL HG23 HA3 0.900000E-01 1.00800 0 + 2681 PROF 94 VAL C C 0.510000 12.0110 0 + 2682 PROF 94 VAL O O -0.510000 15.9990 0 + 2683 PROF 95 VAL N NH1 -0.470000 14.0070 0 + 2684 PROF 95 VAL HN H 0.310000 1.00800 0 + 2685 PROF 95 VAL CA CT1 0.700000E-01 12.0110 0 + 2686 PROF 95 VAL HA HB1 0.900000E-01 1.00800 0 + 2687 PROF 95 VAL CB CT1 -0.900000E-01 12.0110 0 + 2688 PROF 95 VAL HB HA1 0.900000E-01 1.00800 0 + 2689 PROF 95 VAL CG1 CT3 -0.270000 12.0110 0 + 2690 PROF 95 VAL HG11 HA3 0.900000E-01 1.00800 0 + 2691 PROF 95 VAL HG12 HA3 0.900000E-01 1.00800 0 + 2692 PROF 95 VAL HG13 HA3 0.900000E-01 1.00800 0 + 2693 PROF 95 VAL CG2 CT3 -0.270000 12.0110 0 + 2694 PROF 95 VAL HG21 HA3 0.900000E-01 1.00800 0 + 2695 PROF 95 VAL HG22 HA3 0.900000E-01 1.00800 0 + 2696 PROF 95 VAL HG23 HA3 0.900000E-01 1.00800 0 + 2697 PROF 95 VAL C C 0.510000 12.0110 0 + 2698 PROF 95 VAL O O -0.510000 15.9990 0 + 2699 PROF 96 MET N NH1 -0.470000 14.0070 0 + 2700 PROF 96 MET HN H 0.310000 1.00800 0 + 2701 PROF 96 MET CA CT1 0.700000E-01 12.0110 0 + 2702 PROF 96 MET HA HB1 0.900000E-01 1.00800 0 + 2703 PROF 96 MET CB CT2 -0.180000 12.0110 0 + 2704 PROF 96 MET HB1 HA2 0.900000E-01 1.00800 0 + 2705 PROF 96 MET HB2 HA2 0.900000E-01 1.00800 0 + 2706 PROF 96 MET CG CT2 -0.140000 12.0110 0 + 2707 PROF 96 MET HG1 HA2 0.900000E-01 1.00800 0 + 2708 PROF 96 MET HG2 HA2 0.900000E-01 1.00800 0 + 2709 PROF 96 MET SD S -0.900000E-01 32.0600 0 + 2710 PROF 96 MET CE CT3 -0.220000 12.0110 0 + 2711 PROF 96 MET HE1 HA3 0.900000E-01 1.00800 0 + 2712 PROF 96 MET HE2 HA3 0.900000E-01 1.00800 0 + 2713 PROF 96 MET HE3 HA3 0.900000E-01 1.00800 0 + 2714 PROF 96 MET C C 0.510000 12.0110 0 + 2715 PROF 96 MET O O -0.510000 15.9990 0 + 2716 PROF 97 VAL N NH1 -0.470000 14.0070 0 + 2717 PROF 97 VAL HN H 0.310000 1.00800 0 + 2718 PROF 97 VAL CA CT1 0.700000E-01 12.0110 0 + 2719 PROF 97 VAL HA HB1 0.900000E-01 1.00800 0 + 2720 PROF 97 VAL CB CT1 -0.900000E-01 12.0110 0 + 2721 PROF 97 VAL HB HA1 0.900000E-01 1.00800 0 + 2722 PROF 97 VAL CG1 CT3 -0.270000 12.0110 0 + 2723 PROF 97 VAL HG11 HA3 0.900000E-01 1.00800 0 + 2724 PROF 97 VAL HG12 HA3 0.900000E-01 1.00800 0 + 2725 PROF 97 VAL HG13 HA3 0.900000E-01 1.00800 0 + 2726 PROF 97 VAL CG2 CT3 -0.270000 12.0110 0 + 2727 PROF 97 VAL HG21 HA3 0.900000E-01 1.00800 0 + 2728 PROF 97 VAL HG22 HA3 0.900000E-01 1.00800 0 + 2729 PROF 97 VAL HG23 HA3 0.900000E-01 1.00800 0 + 2730 PROF 97 VAL C C 0.510000 12.0110 0 + 2731 PROF 97 VAL O O -0.510000 15.9990 0 + 2732 PROF 98 ALA N NH1 -0.470000 14.0070 0 + 2733 PROF 98 ALA HN H 0.310000 1.00800 0 + 2734 PROF 98 ALA CA CT1 0.700000E-01 12.0110 0 + 2735 PROF 98 ALA HA HB1 0.900000E-01 1.00800 0 + 2736 PROF 98 ALA CB CT3 -0.270000 12.0110 0 + 2737 PROF 98 ALA HB1 HA3 0.900000E-01 1.00800 0 + 2738 PROF 98 ALA HB2 HA3 0.900000E-01 1.00800 0 + 2739 PROF 98 ALA HB3 HA3 0.900000E-01 1.00800 0 + 2740 PROF 98 ALA C C 0.510000 12.0110 0 + 2741 PROF 98 ALA O O -0.510000 15.9990 0 + 2742 PROF 99 GLY N NH1 -0.470000 14.0070 0 + 2743 PROF 99 GLY HN H 0.310000 1.00800 0 + 2744 PROF 99 GLY CA CT2 -0.200000E-01 12.0110 0 + 2745 PROF 99 GLY HA1 HB2 0.900000E-01 1.00800 0 + 2746 PROF 99 GLY HA2 HB2 0.900000E-01 1.00800 0 + 2747 PROF 99 GLY C C 0.510000 12.0110 0 + 2748 PROF 99 GLY O O -0.510000 15.9990 0 + 2749 PROF 100 ILE N NH1 -0.470000 14.0070 0 + 2750 PROF 100 ILE HN H 0.310000 1.00800 0 + 2751 PROF 100 ILE CA CT1 0.700000E-01 12.0110 0 + 2752 PROF 100 ILE HA HB1 0.900000E-01 1.00800 0 + 2753 PROF 100 ILE CB CT1 -0.900000E-01 12.0110 0 + 2754 PROF 100 ILE HB HA1 0.900000E-01 1.00800 0 + 2755 PROF 100 ILE CG2 CT3 -0.270000 12.0110 0 + 2756 PROF 100 ILE HG21 HA3 0.900000E-01 1.00800 0 + 2757 PROF 100 ILE HG22 HA3 0.900000E-01 1.00800 0 + 2758 PROF 100 ILE HG23 HA3 0.900000E-01 1.00800 0 + 2759 PROF 100 ILE CG1 CT2 -0.180000 12.0110 0 + 2760 PROF 100 ILE HG11 HA2 0.900000E-01 1.00800 0 + 2761 PROF 100 ILE HG12 HA2 0.900000E-01 1.00800 0 + 2762 PROF 100 ILE CD CT3 -0.270000 12.0110 0 + 2763 PROF 100 ILE HD1 HA3 0.900000E-01 1.00800 0 + 2764 PROF 100 ILE HD2 HA3 0.900000E-01 1.00800 0 + 2765 PROF 100 ILE HD3 HA3 0.900000E-01 1.00800 0 + 2766 PROF 100 ILE C C 0.510000 12.0110 0 + 2767 PROF 100 ILE O O -0.510000 15.9990 0 + 2768 PROF 101 THR N NH1 -0.470000 14.0070 0 + 2769 PROF 101 THR HN H 0.310000 1.00800 0 + 2770 PROF 101 THR CA CT1 0.700000E-01 12.0110 0 + 2771 PROF 101 THR HA HB1 0.900000E-01 1.00800 0 + 2772 PROF 101 THR CB CT1 0.140000 12.0110 0 + 2773 PROF 101 THR HB HA1 0.900000E-01 1.00800 0 + 2774 PROF 101 THR OG1 OH1 -0.660000 15.9990 0 + 2775 PROF 101 THR HG1 H 0.430000 1.00800 0 + 2776 PROF 101 THR CG2 CT3 -0.270000 12.0110 0 + 2777 PROF 101 THR HG21 HA3 0.900000E-01 1.00800 0 + 2778 PROF 101 THR HG22 HA3 0.900000E-01 1.00800 0 + 2779 PROF 101 THR HG23 HA3 0.900000E-01 1.00800 0 + 2780 PROF 101 THR C C 0.510000 12.0110 0 + 2781 PROF 101 THR O O -0.510000 15.9990 0 + 2782 PROF 102 SER N NH1 -0.470000 14.0070 0 + 2783 PROF 102 SER HN H 0.310000 1.00800 0 + 2784 PROF 102 SER CA CT1 0.700000E-01 12.0110 0 + 2785 PROF 102 SER HA HB1 0.900000E-01 1.00800 0 + 2786 PROF 102 SER CB CT2 0.500000E-01 12.0110 0 + 2787 PROF 102 SER HB1 HA2 0.900000E-01 1.00800 0 + 2788 PROF 102 SER HB2 HA2 0.900000E-01 1.00800 0 + 2789 PROF 102 SER OG OH1 -0.660000 15.9990 0 + 2790 PROF 102 SER HG1 H 0.430000 1.00800 0 + 2791 PROF 102 SER C C 0.510000 12.0110 0 + 2792 PROF 102 SER O O -0.510000 15.9990 0 + 2793 PROF 103 PHE N NH1 -0.470000 14.0070 0 + 2794 PROF 103 PHE HN H 0.310000 1.00800 0 + 2795 PROF 103 PHE CA CT1 0.700000E-01 12.0110 0 + 2796 PROF 103 PHE HA HB1 0.900000E-01 1.00800 0 + 2797 PROF 103 PHE CB CT2 -0.180000 12.0110 0 + 2798 PROF 103 PHE HB1 HA2 0.900000E-01 1.00800 0 + 2799 PROF 103 PHE HB2 HA2 0.900000E-01 1.00800 0 + 2800 PROF 103 PHE CG CA 0.00000 12.0110 0 + 2801 PROF 103 PHE CD1 CA -0.115000 12.0110 0 + 2802 PROF 103 PHE HD1 HP 0.115000 1.00800 0 + 2803 PROF 103 PHE CE1 CA -0.115000 12.0110 0 + 2804 PROF 103 PHE HE1 HP 0.115000 1.00800 0 + 2805 PROF 103 PHE CZ CA -0.115000 12.0110 0 + 2806 PROF 103 PHE HZ HP 0.115000 1.00800 0 + 2807 PROF 103 PHE CD2 CA -0.115000 12.0110 0 + 2808 PROF 103 PHE HD2 HP 0.115000 1.00800 0 + 2809 PROF 103 PHE CE2 CA -0.115000 12.0110 0 + 2810 PROF 103 PHE HE2 HP 0.115000 1.00800 0 + 2811 PROF 103 PHE C C 0.510000 12.0110 0 + 2812 PROF 103 PHE O O -0.510000 15.9990 0 + 2813 PROF 104 GLY N NH1 -0.470000 14.0070 0 + 2814 PROF 104 GLY HN H 0.310000 1.00800 0 + 2815 PROF 104 GLY CA CT2 -0.200000E-01 12.0110 0 + 2816 PROF 104 GLY HA1 HB2 0.900000E-01 1.00800 0 + 2817 PROF 104 GLY HA2 HB2 0.900000E-01 1.00800 0 + 2818 PROF 104 GLY C C 0.510000 12.0110 0 + 2819 PROF 104 GLY O O -0.510000 15.9990 0 + 2820 PROF 105 LEU N NH1 -0.470000 14.0070 0 + 2821 PROF 105 LEU HN H 0.310000 1.00800 0 + 2822 PROF 105 LEU CA CT1 0.700000E-01 12.0110 0 + 2823 PROF 105 LEU HA HB1 0.900000E-01 1.00800 0 + 2824 PROF 105 LEU CB CT2 -0.180000 12.0110 0 + 2825 PROF 105 LEU HB1 HA2 0.900000E-01 1.00800 0 + 2826 PROF 105 LEU HB2 HA2 0.900000E-01 1.00800 0 + 2827 PROF 105 LEU CG CT1 -0.900000E-01 12.0110 0 + 2828 PROF 105 LEU HG HA1 0.900000E-01 1.00800 0 + 2829 PROF 105 LEU CD1 CT3 -0.270000 12.0110 0 + 2830 PROF 105 LEU HD11 HA3 0.900000E-01 1.00800 0 + 2831 PROF 105 LEU HD12 HA3 0.900000E-01 1.00800 0 + 2832 PROF 105 LEU HD13 HA3 0.900000E-01 1.00800 0 + 2833 PROF 105 LEU CD2 CT3 -0.270000 12.0110 0 + 2834 PROF 105 LEU HD21 HA3 0.900000E-01 1.00800 0 + 2835 PROF 105 LEU HD22 HA3 0.900000E-01 1.00800 0 + 2836 PROF 105 LEU HD23 HA3 0.900000E-01 1.00800 0 + 2837 PROF 105 LEU C C 0.510000 12.0110 0 + 2838 PROF 105 LEU O O -0.510000 15.9990 0 + 2839 PROF 106 VAL N NH1 -0.470000 14.0070 0 + 2840 PROF 106 VAL HN H 0.310000 1.00800 0 + 2841 PROF 106 VAL CA CT1 0.700000E-01 12.0110 0 + 2842 PROF 106 VAL HA HB1 0.900000E-01 1.00800 0 + 2843 PROF 106 VAL CB CT1 -0.900000E-01 12.0110 0 + 2844 PROF 106 VAL HB HA1 0.900000E-01 1.00800 0 + 2845 PROF 106 VAL CG1 CT3 -0.270000 12.0110 0 + 2846 PROF 106 VAL HG11 HA3 0.900000E-01 1.00800 0 + 2847 PROF 106 VAL HG12 HA3 0.900000E-01 1.00800 0 + 2848 PROF 106 VAL HG13 HA3 0.900000E-01 1.00800 0 + 2849 PROF 106 VAL CG2 CT3 -0.270000 12.0110 0 + 2850 PROF 106 VAL HG21 HA3 0.900000E-01 1.00800 0 + 2851 PROF 106 VAL HG22 HA3 0.900000E-01 1.00800 0 + 2852 PROF 106 VAL HG23 HA3 0.900000E-01 1.00800 0 + 2853 PROF 106 VAL C C 0.510000 12.0110 0 + 2854 PROF 106 VAL O O -0.510000 15.9990 0 + 2855 PROF 107 THR N NH1 -0.470000 14.0070 0 + 2856 PROF 107 THR HN H 0.310000 1.00800 0 + 2857 PROF 107 THR CA CT1 0.700000E-01 12.0110 0 + 2858 PROF 107 THR HA HB1 0.900000E-01 1.00800 0 + 2859 PROF 107 THR CB CT1 0.140000 12.0110 0 + 2860 PROF 107 THR HB HA1 0.900000E-01 1.00800 0 + 2861 PROF 107 THR OG1 OH1 -0.660000 15.9990 0 + 2862 PROF 107 THR HG1 H 0.430000 1.00800 0 + 2863 PROF 107 THR CG2 CT3 -0.270000 12.0110 0 + 2864 PROF 107 THR HG21 HA3 0.900000E-01 1.00800 0 + 2865 PROF 107 THR HG22 HA3 0.900000E-01 1.00800 0 + 2866 PROF 107 THR HG23 HA3 0.900000E-01 1.00800 0 + 2867 PROF 107 THR C C 0.510000 12.0110 0 + 2868 PROF 107 THR O O -0.510000 15.9990 0 + 2869 PROF 108 ALA N NH1 -0.470000 14.0070 0 + 2870 PROF 108 ALA HN H 0.310000 1.00800 0 + 2871 PROF 108 ALA CA CT1 0.700000E-01 12.0110 0 + 2872 PROF 108 ALA HA HB1 0.900000E-01 1.00800 0 + 2873 PROF 108 ALA CB CT3 -0.270000 12.0110 0 + 2874 PROF 108 ALA HB1 HA3 0.900000E-01 1.00800 0 + 2875 PROF 108 ALA HB2 HA3 0.900000E-01 1.00800 0 + 2876 PROF 108 ALA HB3 HA3 0.900000E-01 1.00800 0 + 2877 PROF 108 ALA C C 0.510000 12.0110 0 + 2878 PROF 108 ALA O O -0.510000 15.9990 0 + 2879 PROF 109 ALA N NH1 -0.470000 14.0070 0 + 2880 PROF 109 ALA HN H 0.310000 1.00800 0 + 2881 PROF 109 ALA CA CT1 0.700000E-01 12.0110 0 + 2882 PROF 109 ALA HA HB1 0.900000E-01 1.00800 0 + 2883 PROF 109 ALA CB CT3 -0.270000 12.0110 0 + 2884 PROF 109 ALA HB1 HA3 0.900000E-01 1.00800 0 + 2885 PROF 109 ALA HB2 HA3 0.900000E-01 1.00800 0 + 2886 PROF 109 ALA HB3 HA3 0.900000E-01 1.00800 0 + 2887 PROF 109 ALA C C 0.510000 12.0110 0 + 2888 PROF 109 ALA O O -0.510000 15.9990 0 + 2889 PROF 110 LEU N NH1 -0.470000 14.0070 0 + 2890 PROF 110 LEU HN H 0.310000 1.00800 0 + 2891 PROF 110 LEU CA CT1 0.700000E-01 12.0110 0 + 2892 PROF 110 LEU HA HB1 0.900000E-01 1.00800 0 + 2893 PROF 110 LEU CB CT2 -0.180000 12.0110 0 + 2894 PROF 110 LEU HB1 HA2 0.900000E-01 1.00800 0 + 2895 PROF 110 LEU HB2 HA2 0.900000E-01 1.00800 0 + 2896 PROF 110 LEU CG CT1 -0.900000E-01 12.0110 0 + 2897 PROF 110 LEU HG HA1 0.900000E-01 1.00800 0 + 2898 PROF 110 LEU CD1 CT3 -0.270000 12.0110 0 + 2899 PROF 110 LEU HD11 HA3 0.900000E-01 1.00800 0 + 2900 PROF 110 LEU HD12 HA3 0.900000E-01 1.00800 0 + 2901 PROF 110 LEU HD13 HA3 0.900000E-01 1.00800 0 + 2902 PROF 110 LEU CD2 CT3 -0.270000 12.0110 0 + 2903 PROF 110 LEU HD21 HA3 0.900000E-01 1.00800 0 + 2904 PROF 110 LEU HD22 HA3 0.900000E-01 1.00800 0 + 2905 PROF 110 LEU HD23 HA3 0.900000E-01 1.00800 0 + 2906 PROF 110 LEU C C 0.510000 12.0110 0 + 2907 PROF 110 LEU O O -0.510000 15.9990 0 + 2908 PROF 111 ALA N NH1 -0.470000 14.0070 0 + 2909 PROF 111 ALA HN H 0.310000 1.00800 0 + 2910 PROF 111 ALA CA CT1 0.700000E-01 12.0110 0 + 2911 PROF 111 ALA HA HB1 0.900000E-01 1.00800 0 + 2912 PROF 111 ALA CB CT3 -0.270000 12.0110 0 + 2913 PROF 111 ALA HB1 HA3 0.900000E-01 1.00800 0 + 2914 PROF 111 ALA HB2 HA3 0.900000E-01 1.00800 0 + 2915 PROF 111 ALA HB3 HA3 0.900000E-01 1.00800 0 + 2916 PROF 111 ALA C C 0.510000 12.0110 0 + 2917 PROF 111 ALA O O -0.510000 15.9990 0 + 2918 PROF 112 THR N NH1 -0.470000 14.0070 0 + 2919 PROF 112 THR HN H 0.310000 1.00800 0 + 2920 PROF 112 THR CA CT1 0.700000E-01 12.0110 0 + 2921 PROF 112 THR HA HB1 0.900000E-01 1.00800 0 + 2922 PROF 112 THR CB CT1 0.140000 12.0110 0 + 2923 PROF 112 THR HB HA1 0.900000E-01 1.00800 0 + 2924 PROF 112 THR OG1 OH1 -0.660000 15.9990 0 + 2925 PROF 112 THR HG1 H 0.430000 1.00800 0 + 2926 PROF 112 THR CG2 CT3 -0.270000 12.0110 0 + 2927 PROF 112 THR HG21 HA3 0.900000E-01 1.00800 0 + 2928 PROF 112 THR HG22 HA3 0.900000E-01 1.00800 0 + 2929 PROF 112 THR HG23 HA3 0.900000E-01 1.00800 0 + 2930 PROF 112 THR C C 0.510000 12.0110 0 + 2931 PROF 112 THR O O -0.510000 15.9990 0 + 2932 PROF 113 TRP N NH1 -0.470000 14.0070 0 + 2933 PROF 113 TRP HN H 0.310000 1.00800 0 + 2934 PROF 113 TRP CA CT1 0.700000E-01 12.0110 0 + 2935 PROF 113 TRP HA HB1 0.900000E-01 1.00800 0 + 2936 PROF 113 TRP CB CT2 -0.180000 12.0110 0 + 2937 PROF 113 TRP HB1 HA2 0.900000E-01 1.00800 0 + 2938 PROF 113 TRP HB2 HA2 0.900000E-01 1.00800 0 + 2939 PROF 113 TRP CG CY -0.300000E-01 12.0110 0 + 2940 PROF 113 TRP CD1 CA -0.150000 12.0110 0 + 2941 PROF 113 TRP HD1 HP 0.220000 1.00800 0 + 2942 PROF 113 TRP NE1 NY -0.510000 14.0070 0 + 2943 PROF 113 TRP HE1 H 0.370000 1.00800 0 + 2944 PROF 113 TRP CE2 CPT 0.240000 12.0110 0 + 2945 PROF 113 TRP CD2 CPT 0.110000 12.0110 0 + 2946 PROF 113 TRP CE3 CAI -0.250000 12.0110 0 + 2947 PROF 113 TRP HE3 HP 0.170000 1.00800 0 + 2948 PROF 113 TRP CZ3 CA -0.200000 12.0110 0 + 2949 PROF 113 TRP HZ3 HP 0.140000 1.00800 0 + 2950 PROF 113 TRP CZ2 CAI -0.270000 12.0110 0 + 2951 PROF 113 TRP HZ2 HP 0.160000 1.00800 0 + 2952 PROF 113 TRP CH2 CA -0.140000 12.0110 0 + 2953 PROF 113 TRP HH2 HP 0.140000 1.00800 0 + 2954 PROF 113 TRP C C 0.510000 12.0110 0 + 2955 PROF 113 TRP O O -0.510000 15.9990 0 + 2956 PROF 114 PHE N NH1 -0.470000 14.0070 0 + 2957 PROF 114 PHE HN H 0.310000 1.00800 0 + 2958 PROF 114 PHE CA CT1 0.700000E-01 12.0110 0 + 2959 PROF 114 PHE HA HB1 0.900000E-01 1.00800 0 + 2960 PROF 114 PHE CB CT2 -0.180000 12.0110 0 + 2961 PROF 114 PHE HB1 HA2 0.900000E-01 1.00800 0 + 2962 PROF 114 PHE HB2 HA2 0.900000E-01 1.00800 0 + 2963 PROF 114 PHE CG CA 0.00000 12.0110 0 + 2964 PROF 114 PHE CD1 CA -0.115000 12.0110 0 + 2965 PROF 114 PHE HD1 HP 0.115000 1.00800 0 + 2966 PROF 114 PHE CE1 CA -0.115000 12.0110 0 + 2967 PROF 114 PHE HE1 HP 0.115000 1.00800 0 + 2968 PROF 114 PHE CZ CA -0.115000 12.0110 0 + 2969 PROF 114 PHE HZ HP 0.115000 1.00800 0 + 2970 PROF 114 PHE CD2 CA -0.115000 12.0110 0 + 2971 PROF 114 PHE HD2 HP 0.115000 1.00800 0 + 2972 PROF 114 PHE CE2 CA -0.115000 12.0110 0 + 2973 PROF 114 PHE HE2 HP 0.115000 1.00800 0 + 2974 PROF 114 PHE C C 0.510000 12.0110 0 + 2975 PROF 114 PHE O O -0.510000 15.9990 0 + 2976 PROF 115 VAL N NH1 -0.470000 14.0070 0 + 2977 PROF 115 VAL HN H 0.310000 1.00800 0 + 2978 PROF 115 VAL CA CT1 0.700000E-01 12.0110 0 + 2979 PROF 115 VAL HA HB1 0.900000E-01 1.00800 0 + 2980 PROF 115 VAL CB CT1 -0.900000E-01 12.0110 0 + 2981 PROF 115 VAL HB HA1 0.900000E-01 1.00800 0 + 2982 PROF 115 VAL CG1 CT3 -0.270000 12.0110 0 + 2983 PROF 115 VAL HG11 HA3 0.900000E-01 1.00800 0 + 2984 PROF 115 VAL HG12 HA3 0.900000E-01 1.00800 0 + 2985 PROF 115 VAL HG13 HA3 0.900000E-01 1.00800 0 + 2986 PROF 115 VAL CG2 CT3 -0.270000 12.0110 0 + 2987 PROF 115 VAL HG21 HA3 0.900000E-01 1.00800 0 + 2988 PROF 115 VAL HG22 HA3 0.900000E-01 1.00800 0 + 2989 PROF 115 VAL HG23 HA3 0.900000E-01 1.00800 0 + 2990 PROF 115 VAL C C 0.510000 12.0110 0 + 2991 PROF 115 VAL O O -0.510000 15.9990 0 + 2992 PROF 116 GLY N NH1 -0.470000 14.0070 0 + 2993 PROF 116 GLY HN H 0.310000 1.00800 0 + 2994 PROF 116 GLY CA CT2 -0.200000E-01 12.0110 0 + 2995 PROF 116 GLY HA1 HB2 0.900000E-01 1.00800 0 + 2996 PROF 116 GLY HA2 HB2 0.900000E-01 1.00800 0 + 2997 PROF 116 GLY C C 0.510000 12.0110 0 + 2998 PROF 116 GLY O O -0.510000 15.9990 0 + 2999 PROF 117 ARG N NH1 -0.470000 14.0070 0 + 3000 PROF 117 ARG HN H 0.310000 1.00800 0 + 3001 PROF 117 ARG CA CT1 0.700000E-01 12.0110 0 + 3002 PROF 117 ARG HA HB1 0.900000E-01 1.00800 0 + 3003 PROF 117 ARG CB CT2 -0.180000 12.0110 0 + 3004 PROF 117 ARG HB1 HA2 0.900000E-01 1.00800 0 + 3005 PROF 117 ARG HB2 HA2 0.900000E-01 1.00800 0 + 3006 PROF 117 ARG CG CT2 -0.180000 12.0110 0 + 3007 PROF 117 ARG HG1 HA2 0.900000E-01 1.00800 0 + 3008 PROF 117 ARG HG2 HA2 0.900000E-01 1.00800 0 + 3009 PROF 117 ARG CD CT2 0.200000 12.0110 0 + 3010 PROF 117 ARG HD1 HA2 0.900000E-01 1.00800 0 + 3011 PROF 117 ARG HD2 HA2 0.900000E-01 1.00800 0 + 3012 PROF 117 ARG NE NC2 -0.700000 14.0070 0 + 3013 PROF 117 ARG HE HC 0.440000 1.00800 0 + 3014 PROF 117 ARG CZ C 0.640000 12.0110 0 + 3015 PROF 117 ARG NH1 NC2 -0.800000 14.0070 0 + 3016 PROF 117 ARG HH11 HC 0.460000 1.00800 0 + 3017 PROF 117 ARG HH12 HC 0.460000 1.00800 0 + 3018 PROF 117 ARG NH2 NC2 -0.800000 14.0070 0 + 3019 PROF 117 ARG HH21 HC 0.460000 1.00800 0 + 3020 PROF 117 ARG HH22 HC 0.460000 1.00800 0 + 3021 PROF 117 ARG C C 0.510000 12.0110 0 + 3022 PROF 117 ARG O O -0.510000 15.9990 0 + 3023 PROF 118 GLU N NH1 -0.470000 14.0070 0 + 3024 PROF 118 GLU HN H 0.310000 1.00800 0 + 3025 PROF 118 GLU CA CT1 0.700000E-01 12.0110 0 + 3026 PROF 118 GLU HA HB1 0.900000E-01 1.00800 0 + 3027 PROF 118 GLU CB CT2A -0.180000 12.0110 0 + 3028 PROF 118 GLU HB1 HA2 0.900000E-01 1.00800 0 + 3029 PROF 118 GLU HB2 HA2 0.900000E-01 1.00800 0 + 3030 PROF 118 GLU CG CT2 -0.280000 12.0110 0 + 3031 PROF 118 GLU HG1 HA2 0.900000E-01 1.00800 0 + 3032 PROF 118 GLU HG2 HA2 0.900000E-01 1.00800 0 + 3033 PROF 118 GLU CD CC 0.620000 12.0110 0 + 3034 PROF 118 GLU OE1 OC -0.760000 15.9990 0 + 3035 PROF 118 GLU OE2 OC -0.760000 15.9990 0 + 3036 PROF 118 GLU C C 0.510000 12.0110 0 + 3037 PROF 118 GLU O O -0.510000 15.9990 0 + 3038 PROF 119 GLN N NH1 -0.470000 14.0070 0 + 3039 PROF 119 GLN HN H 0.310000 1.00800 0 + 3040 PROF 119 GLN CA CT1 0.700000E-01 12.0110 0 + 3041 PROF 119 GLN HA HB1 0.900000E-01 1.00800 0 + 3042 PROF 119 GLN CB CT2 -0.180000 12.0110 0 + 3043 PROF 119 GLN HB1 HA2 0.900000E-01 1.00800 0 + 3044 PROF 119 GLN HB2 HA2 0.900000E-01 1.00800 0 + 3045 PROF 119 GLN CG CT2 -0.180000 12.0110 0 + 3046 PROF 119 GLN HG1 HA2 0.900000E-01 1.00800 0 + 3047 PROF 119 GLN HG2 HA2 0.900000E-01 1.00800 0 + 3048 PROF 119 GLN CD CC 0.550000 12.0110 0 + 3049 PROF 119 GLN OE1 O -0.550000 15.9990 0 + 3050 PROF 119 GLN NE2 NH2 -0.620000 14.0070 0 + 3051 PROF 119 GLN HE21 H 0.320000 1.00800 0 + 3052 PROF 119 GLN HE22 H 0.300000 1.00800 0 + 3053 PROF 119 GLN C C 0.510000 12.0110 0 + 3054 PROF 119 GLN O O -0.510000 15.9990 0 + 3055 PROF 120 GLU N NH1 -0.470000 14.0070 0 + 3056 PROF 120 GLU HN H 0.310000 1.00800 0 + 3057 PROF 120 GLU CA CT1 0.700000E-01 12.0110 0 + 3058 PROF 120 GLU HA HB1 0.900000E-01 1.00800 0 + 3059 PROF 120 GLU CB CT2A -0.180000 12.0110 0 + 3060 PROF 120 GLU HB1 HA2 0.900000E-01 1.00800 0 + 3061 PROF 120 GLU HB2 HA2 0.900000E-01 1.00800 0 + 3062 PROF 120 GLU CG CT2 -0.280000 12.0110 0 + 3063 PROF 120 GLU HG1 HA2 0.900000E-01 1.00800 0 + 3064 PROF 120 GLU HG2 HA2 0.900000E-01 1.00800 0 + 3065 PROF 120 GLU CD CC 0.620000 12.0110 0 + 3066 PROF 120 GLU OE1 OC -0.760000 15.9990 0 + 3067 PROF 120 GLU OE2 OC -0.760000 15.9990 0 + 3068 PROF 120 GLU C C 0.510000 12.0110 0 + 3069 PROF 120 GLU O O -0.510000 15.9990 0 + 3070 PROF 121 ARG N NH1 -0.470000 14.0070 0 + 3071 PROF 121 ARG HN H 0.310000 1.00800 0 + 3072 PROF 121 ARG CA CT1 0.700000E-01 12.0110 0 + 3073 PROF 121 ARG HA HB1 0.900000E-01 1.00800 0 + 3074 PROF 121 ARG CB CT2 -0.180000 12.0110 0 + 3075 PROF 121 ARG HB1 HA2 0.900000E-01 1.00800 0 + 3076 PROF 121 ARG HB2 HA2 0.900000E-01 1.00800 0 + 3077 PROF 121 ARG CG CT2 -0.180000 12.0110 0 + 3078 PROF 121 ARG HG1 HA2 0.900000E-01 1.00800 0 + 3079 PROF 121 ARG HG2 HA2 0.900000E-01 1.00800 0 + 3080 PROF 121 ARG CD CT2 0.200000 12.0110 0 + 3081 PROF 121 ARG HD1 HA2 0.900000E-01 1.00800 0 + 3082 PROF 121 ARG HD2 HA2 0.900000E-01 1.00800 0 + 3083 PROF 121 ARG NE NC2 -0.700000 14.0070 0 + 3084 PROF 121 ARG HE HC 0.440000 1.00800 0 + 3085 PROF 121 ARG CZ C 0.640000 12.0110 0 + 3086 PROF 121 ARG NH1 NC2 -0.800000 14.0070 0 + 3087 PROF 121 ARG HH11 HC 0.460000 1.00800 0 + 3088 PROF 121 ARG HH12 HC 0.460000 1.00800 0 + 3089 PROF 121 ARG NH2 NC2 -0.800000 14.0070 0 + 3090 PROF 121 ARG HH21 HC 0.460000 1.00800 0 + 3091 PROF 121 ARG HH22 HC 0.460000 1.00800 0 + 3092 PROF 121 ARG C C 0.510000 12.0110 0 + 3093 PROF 121 ARG O O -0.510000 15.9990 0 + 3094 PROF 122 ARG N NH1 -0.470000 14.0070 0 + 3095 PROF 122 ARG HN H 0.310000 1.00800 0 + 3096 PROF 122 ARG CA CT1 0.700000E-01 12.0110 0 + 3097 PROF 122 ARG HA HB1 0.900000E-01 1.00800 0 + 3098 PROF 122 ARG CB CT2 -0.180000 12.0110 0 + 3099 PROF 122 ARG HB1 HA2 0.900000E-01 1.00800 0 + 3100 PROF 122 ARG HB2 HA2 0.900000E-01 1.00800 0 + 3101 PROF 122 ARG CG CT2 -0.180000 12.0110 0 + 3102 PROF 122 ARG HG1 HA2 0.900000E-01 1.00800 0 + 3103 PROF 122 ARG HG2 HA2 0.900000E-01 1.00800 0 + 3104 PROF 122 ARG CD CT2 0.200000 12.0110 0 + 3105 PROF 122 ARG HD1 HA2 0.900000E-01 1.00800 0 + 3106 PROF 122 ARG HD2 HA2 0.900000E-01 1.00800 0 + 3107 PROF 122 ARG NE NC2 -0.700000 14.0070 0 + 3108 PROF 122 ARG HE HC 0.440000 1.00800 0 + 3109 PROF 122 ARG CZ C 0.640000 12.0110 0 + 3110 PROF 122 ARG NH1 NC2 -0.800000 14.0070 0 + 3111 PROF 122 ARG HH11 HC 0.460000 1.00800 0 + 3112 PROF 122 ARG HH12 HC 0.460000 1.00800 0 + 3113 PROF 122 ARG NH2 NC2 -0.800000 14.0070 0 + 3114 PROF 122 ARG HH21 HC 0.460000 1.00800 0 + 3115 PROF 122 ARG HH22 HC 0.460000 1.00800 0 + 3116 PROF 122 ARG C C 0.510000 12.0110 0 + 3117 PROF 122 ARG O O -0.510000 15.9990 0 + 3118 PROF 123 GLY N NH1 -0.470000 14.0070 0 + 3119 PROF 123 GLY HN H 0.310000 1.00800 0 + 3120 PROF 123 GLY CA CT2 -0.200000E-01 12.0110 0 + 3121 PROF 123 GLY HA1 HB2 0.900000E-01 1.00800 0 + 3122 PROF 123 GLY HA2 HB2 0.900000E-01 1.00800 0 + 3123 PROF 123 GLY C C 0.510000 12.0110 0 + 3124 PROF 123 GLY O O -0.510000 15.9990 0 + 3125 PROF 124 HSE N NH1 -0.470000 14.0070 0 + 3126 PROF 124 HSE HN H 0.310000 1.00800 0 + 3127 PROF 124 HSE CA CT1 0.700000E-01 12.0110 0 + 3128 PROF 124 HSE HA HB1 0.900000E-01 1.00800 0 + 3129 PROF 124 HSE CB CT2 -0.800000E-01 12.0110 0 + 3130 PROF 124 HSE HB1 HA2 0.900000E-01 1.00800 0 + 3131 PROF 124 HSE HB2 HA2 0.900000E-01 1.00800 0 + 3132 PROF 124 HSE ND1 NR2 -0.700000 14.0070 0 + 3133 PROF 124 HSE CG CPH1 0.220000 12.0110 0 + 3134 PROF 124 HSE CE1 CPH2 0.250000 12.0110 0 + 3135 PROF 124 HSE HE1 HR1 0.130000 1.00800 0 + 3136 PROF 124 HSE NE2 NR1 -0.360000 14.0070 0 + 3137 PROF 124 HSE HE2 H 0.320000 1.00800 0 + 3138 PROF 124 HSE CD2 CPH1 -0.500000E-01 12.0110 0 + 3139 PROF 124 HSE HD2 HR3 0.900000E-01 1.00800 0 + 3140 PROF 124 HSE C CC 0.340000 12.0110 0 + 3141 PROF 124 HSE OT1 OC -0.670000 15.9990 0 + 3142 PROF 124 HSE OT2 OC -0.670000 15.9990 0 + 3143 PROI 22 SER N NH3 -0.300000 14.0070 0 + 3144 PROI 22 SER HT1 HC 0.330000 1.00800 0 + 3145 PROI 22 SER HT2 HC 0.330000 1.00800 0 + 3146 PROI 22 SER HT3 HC 0.330000 1.00800 0 + 3147 PROI 22 SER CA CT1 0.210000 12.0110 0 + 3148 PROI 22 SER HA HB1 0.100000 1.00800 0 + 3149 PROI 22 SER CB CT2 0.500000E-01 12.0110 0 + 3150 PROI 22 SER HB1 HA2 0.900000E-01 1.00800 0 + 3151 PROI 22 SER HB2 HA2 0.900000E-01 1.00800 0 + 3152 PROI 22 SER OG OH1 -0.660000 15.9990 0 + 3153 PROI 22 SER HG1 H 0.430000 1.00800 0 + 3154 PROI 22 SER C C 0.510000 12.0110 0 + 3155 PROI 22 SER O O -0.510000 15.9990 0 + 3156 PROI 23 ALA N NH1 -0.470000 14.0070 0 + 3157 PROI 23 ALA HN H 0.310000 1.00800 0 + 3158 PROI 23 ALA CA CT1 0.700000E-01 12.0110 0 + 3159 PROI 23 ALA HA HB1 0.900000E-01 1.00800 0 + 3160 PROI 23 ALA CB CT3 -0.270000 12.0110 0 + 3161 PROI 23 ALA HB1 HA3 0.900000E-01 1.00800 0 + 3162 PROI 23 ALA HB2 HA3 0.900000E-01 1.00800 0 + 3163 PROI 23 ALA HB3 HA3 0.900000E-01 1.00800 0 + 3164 PROI 23 ALA C C 0.510000 12.0110 0 + 3165 PROI 23 ALA O O -0.510000 15.9990 0 + 3166 PROI 24 LEU N NH1 -0.470000 14.0070 0 + 3167 PROI 24 LEU HN H 0.310000 1.00800 0 + 3168 PROI 24 LEU CA CT1 0.700000E-01 12.0110 0 + 3169 PROI 24 LEU HA HB1 0.900000E-01 1.00800 0 + 3170 PROI 24 LEU CB CT2 -0.180000 12.0110 0 + 3171 PROI 24 LEU HB1 HA2 0.900000E-01 1.00800 0 + 3172 PROI 24 LEU HB2 HA2 0.900000E-01 1.00800 0 + 3173 PROI 24 LEU CG CT1 -0.900000E-01 12.0110 0 + 3174 PROI 24 LEU HG HA1 0.900000E-01 1.00800 0 + 3175 PROI 24 LEU CD1 CT3 -0.270000 12.0110 0 + 3176 PROI 24 LEU HD11 HA3 0.900000E-01 1.00800 0 + 3177 PROI 24 LEU HD12 HA3 0.900000E-01 1.00800 0 + 3178 PROI 24 LEU HD13 HA3 0.900000E-01 1.00800 0 + 3179 PROI 24 LEU CD2 CT3 -0.270000 12.0110 0 + 3180 PROI 24 LEU HD21 HA3 0.900000E-01 1.00800 0 + 3181 PROI 24 LEU HD22 HA3 0.900000E-01 1.00800 0 + 3182 PROI 24 LEU HD23 HA3 0.900000E-01 1.00800 0 + 3183 PROI 24 LEU C C 0.510000 12.0110 0 + 3184 PROI 24 LEU O O -0.510000 15.9990 0 + 3185 PROI 25 HSE N NH1 -0.470000 14.0070 0 + 3186 PROI 25 HSE HN H 0.310000 1.00800 0 + 3187 PROI 25 HSE CA CT1 0.700000E-01 12.0110 0 + 3188 PROI 25 HSE HA HB1 0.900000E-01 1.00800 0 + 3189 PROI 25 HSE CB CT2 -0.800000E-01 12.0110 0 + 3190 PROI 25 HSE HB1 HA2 0.900000E-01 1.00800 0 + 3191 PROI 25 HSE HB2 HA2 0.900000E-01 1.00800 0 + 3192 PROI 25 HSE ND1 NR2 -0.700000 14.0070 0 + 3193 PROI 25 HSE CG CPH1 0.220000 12.0110 0 + 3194 PROI 25 HSE CE1 CPH2 0.250000 12.0110 0 + 3195 PROI 25 HSE HE1 HR1 0.130000 1.00800 0 + 3196 PROI 25 HSE NE2 NR1 -0.360000 14.0070 0 + 3197 PROI 25 HSE HE2 H 0.320000 1.00800 0 + 3198 PROI 25 HSE CD2 CPH1 -0.500000E-01 12.0110 0 + 3199 PROI 25 HSE HD2 HR3 0.900000E-01 1.00800 0 + 3200 PROI 25 HSE C C 0.510000 12.0110 0 + 3201 PROI 25 HSE O O -0.510000 15.9990 0 + 3202 PROI 26 TRP N NH1 -0.470000 14.0070 0 + 3203 PROI 26 TRP HN H 0.310000 1.00800 0 + 3204 PROI 26 TRP CA CT1 0.700000E-01 12.0110 0 + 3205 PROI 26 TRP HA HB1 0.900000E-01 1.00800 0 + 3206 PROI 26 TRP CB CT2 -0.180000 12.0110 0 + 3207 PROI 26 TRP HB1 HA2 0.900000E-01 1.00800 0 + 3208 PROI 26 TRP HB2 HA2 0.900000E-01 1.00800 0 + 3209 PROI 26 TRP CG CY -0.300000E-01 12.0110 0 + 3210 PROI 26 TRP CD1 CA -0.150000 12.0110 0 + 3211 PROI 26 TRP HD1 HP 0.220000 1.00800 0 + 3212 PROI 26 TRP NE1 NY -0.510000 14.0070 0 + 3213 PROI 26 TRP HE1 H 0.370000 1.00800 0 + 3214 PROI 26 TRP CE2 CPT 0.240000 12.0110 0 + 3215 PROI 26 TRP CD2 CPT 0.110000 12.0110 0 + 3216 PROI 26 TRP CE3 CAI -0.250000 12.0110 0 + 3217 PROI 26 TRP HE3 HP 0.170000 1.00800 0 + 3218 PROI 26 TRP CZ3 CA -0.200000 12.0110 0 + 3219 PROI 26 TRP HZ3 HP 0.140000 1.00800 0 + 3220 PROI 26 TRP CZ2 CAI -0.270000 12.0110 0 + 3221 PROI 26 TRP HZ2 HP 0.160000 1.00800 0 + 3222 PROI 26 TRP CH2 CA -0.140000 12.0110 0 + 3223 PROI 26 TRP HH2 HP 0.140000 1.00800 0 + 3224 PROI 26 TRP C C 0.510000 12.0110 0 + 3225 PROI 26 TRP O O -0.510000 15.9990 0 + 3226 PROI 27 ARG N NH1 -0.470000 14.0070 0 + 3227 PROI 27 ARG HN H 0.310000 1.00800 0 + 3228 PROI 27 ARG CA CT1 0.700000E-01 12.0110 0 + 3229 PROI 27 ARG HA HB1 0.900000E-01 1.00800 0 + 3230 PROI 27 ARG CB CT2 -0.180000 12.0110 0 + 3231 PROI 27 ARG HB1 HA2 0.900000E-01 1.00800 0 + 3232 PROI 27 ARG HB2 HA2 0.900000E-01 1.00800 0 + 3233 PROI 27 ARG CG CT2 -0.180000 12.0110 0 + 3234 PROI 27 ARG HG1 HA2 0.900000E-01 1.00800 0 + 3235 PROI 27 ARG HG2 HA2 0.900000E-01 1.00800 0 + 3236 PROI 27 ARG CD CT2 0.200000 12.0110 0 + 3237 PROI 27 ARG HD1 HA2 0.900000E-01 1.00800 0 + 3238 PROI 27 ARG HD2 HA2 0.900000E-01 1.00800 0 + 3239 PROI 27 ARG NE NC2 -0.700000 14.0070 0 + 3240 PROI 27 ARG HE HC 0.440000 1.00800 0 + 3241 PROI 27 ARG CZ C 0.640000 12.0110 0 + 3242 PROI 27 ARG NH1 NC2 -0.800000 14.0070 0 + 3243 PROI 27 ARG HH11 HC 0.460000 1.00800 0 + 3244 PROI 27 ARG HH12 HC 0.460000 1.00800 0 + 3245 PROI 27 ARG NH2 NC2 -0.800000 14.0070 0 + 3246 PROI 27 ARG HH21 HC 0.460000 1.00800 0 + 3247 PROI 27 ARG HH22 HC 0.460000 1.00800 0 + 3248 PROI 27 ARG C C 0.510000 12.0110 0 + 3249 PROI 27 ARG O O -0.510000 15.9990 0 + 3250 PROI 28 ALA N NH1 -0.470000 14.0070 0 + 3251 PROI 28 ALA HN H 0.310000 1.00800 0 + 3252 PROI 28 ALA CA CT1 0.700000E-01 12.0110 0 + 3253 PROI 28 ALA HA HB1 0.900000E-01 1.00800 0 + 3254 PROI 28 ALA CB CT3 -0.270000 12.0110 0 + 3255 PROI 28 ALA HB1 HA3 0.900000E-01 1.00800 0 + 3256 PROI 28 ALA HB2 HA3 0.900000E-01 1.00800 0 + 3257 PROI 28 ALA HB3 HA3 0.900000E-01 1.00800 0 + 3258 PROI 28 ALA C C 0.510000 12.0110 0 + 3259 PROI 28 ALA O O -0.510000 15.9990 0 + 3260 PROI 29 ALA N NH1 -0.470000 14.0070 0 + 3261 PROI 29 ALA HN H 0.310000 1.00800 0 + 3262 PROI 29 ALA CA CT1 0.700000E-01 12.0110 0 + 3263 PROI 29 ALA HA HB1 0.900000E-01 1.00800 0 + 3264 PROI 29 ALA CB CT3 -0.270000 12.0110 0 + 3265 PROI 29 ALA HB1 HA3 0.900000E-01 1.00800 0 + 3266 PROI 29 ALA HB2 HA3 0.900000E-01 1.00800 0 + 3267 PROI 29 ALA HB3 HA3 0.900000E-01 1.00800 0 + 3268 PROI 29 ALA C C 0.510000 12.0110 0 + 3269 PROI 29 ALA O O -0.510000 15.9990 0 + 3270 PROI 30 GLY N NH1 -0.470000 14.0070 0 + 3271 PROI 30 GLY HN H 0.310000 1.00800 0 + 3272 PROI 30 GLY CA CT2 -0.200000E-01 12.0110 0 + 3273 PROI 30 GLY HA1 HB2 0.900000E-01 1.00800 0 + 3274 PROI 30 GLY HA2 HB2 0.900000E-01 1.00800 0 + 3275 PROI 30 GLY C C 0.510000 12.0110 0 + 3276 PROI 30 GLY O O -0.510000 15.9990 0 + 3277 PROI 31 ALA N NH1 -0.470000 14.0070 0 + 3278 PROI 31 ALA HN H 0.310000 1.00800 0 + 3279 PROI 31 ALA CA CT1 0.700000E-01 12.0110 0 + 3280 PROI 31 ALA HA HB1 0.900000E-01 1.00800 0 + 3281 PROI 31 ALA CB CT3 -0.270000 12.0110 0 + 3282 PROI 31 ALA HB1 HA3 0.900000E-01 1.00800 0 + 3283 PROI 31 ALA HB2 HA3 0.900000E-01 1.00800 0 + 3284 PROI 31 ALA HB3 HA3 0.900000E-01 1.00800 0 + 3285 PROI 31 ALA C C 0.510000 12.0110 0 + 3286 PROI 31 ALA O O -0.510000 15.9990 0 + 3287 PROI 32 ALA N NH1 -0.470000 14.0070 0 + 3288 PROI 32 ALA HN H 0.310000 1.00800 0 + 3289 PROI 32 ALA CA CT1 0.700000E-01 12.0110 0 + 3290 PROI 32 ALA HA HB1 0.900000E-01 1.00800 0 + 3291 PROI 32 ALA CB CT3 -0.270000 12.0110 0 + 3292 PROI 32 ALA HB1 HA3 0.900000E-01 1.00800 0 + 3293 PROI 32 ALA HB2 HA3 0.900000E-01 1.00800 0 + 3294 PROI 32 ALA HB3 HA3 0.900000E-01 1.00800 0 + 3295 PROI 32 ALA C C 0.510000 12.0110 0 + 3296 PROI 32 ALA O O -0.510000 15.9990 0 + 3297 PROI 33 THR N NH1 -0.470000 14.0070 0 + 3298 PROI 33 THR HN H 0.310000 1.00800 0 + 3299 PROI 33 THR CA CT1 0.700000E-01 12.0110 0 + 3300 PROI 33 THR HA HB1 0.900000E-01 1.00800 0 + 3301 PROI 33 THR CB CT1 0.140000 12.0110 0 + 3302 PROI 33 THR HB HA1 0.900000E-01 1.00800 0 + 3303 PROI 33 THR OG1 OH1 -0.660000 15.9990 0 + 3304 PROI 33 THR HG1 H 0.430000 1.00800 0 + 3305 PROI 33 THR CG2 CT3 -0.270000 12.0110 0 + 3306 PROI 33 THR HG21 HA3 0.900000E-01 1.00800 0 + 3307 PROI 33 THR HG22 HA3 0.900000E-01 1.00800 0 + 3308 PROI 33 THR HG23 HA3 0.900000E-01 1.00800 0 + 3309 PROI 33 THR C C 0.510000 12.0110 0 + 3310 PROI 33 THR O O -0.510000 15.9990 0 + 3311 PROI 34 VAL N NH1 -0.470000 14.0070 0 + 3312 PROI 34 VAL HN H 0.310000 1.00800 0 + 3313 PROI 34 VAL CA CT1 0.700000E-01 12.0110 0 + 3314 PROI 34 VAL HA HB1 0.900000E-01 1.00800 0 + 3315 PROI 34 VAL CB CT1 -0.900000E-01 12.0110 0 + 3316 PROI 34 VAL HB HA1 0.900000E-01 1.00800 0 + 3317 PROI 34 VAL CG1 CT3 -0.270000 12.0110 0 + 3318 PROI 34 VAL HG11 HA3 0.900000E-01 1.00800 0 + 3319 PROI 34 VAL HG12 HA3 0.900000E-01 1.00800 0 + 3320 PROI 34 VAL HG13 HA3 0.900000E-01 1.00800 0 + 3321 PROI 34 VAL CG2 CT3 -0.270000 12.0110 0 + 3322 PROI 34 VAL HG21 HA3 0.900000E-01 1.00800 0 + 3323 PROI 34 VAL HG22 HA3 0.900000E-01 1.00800 0 + 3324 PROI 34 VAL HG23 HA3 0.900000E-01 1.00800 0 + 3325 PROI 34 VAL C C 0.510000 12.0110 0 + 3326 PROI 34 VAL O O -0.510000 15.9990 0 + 3327 PROI 35 LEU N NH1 -0.470000 14.0070 0 + 3328 PROI 35 LEU HN H 0.310000 1.00800 0 + 3329 PROI 35 LEU CA CT1 0.700000E-01 12.0110 0 + 3330 PROI 35 LEU HA HB1 0.900000E-01 1.00800 0 + 3331 PROI 35 LEU CB CT2 -0.180000 12.0110 0 + 3332 PROI 35 LEU HB1 HA2 0.900000E-01 1.00800 0 + 3333 PROI 35 LEU HB2 HA2 0.900000E-01 1.00800 0 + 3334 PROI 35 LEU CG CT1 -0.900000E-01 12.0110 0 + 3335 PROI 35 LEU HG HA1 0.900000E-01 1.00800 0 + 3336 PROI 35 LEU CD1 CT3 -0.270000 12.0110 0 + 3337 PROI 35 LEU HD11 HA3 0.900000E-01 1.00800 0 + 3338 PROI 35 LEU HD12 HA3 0.900000E-01 1.00800 0 + 3339 PROI 35 LEU HD13 HA3 0.900000E-01 1.00800 0 + 3340 PROI 35 LEU CD2 CT3 -0.270000 12.0110 0 + 3341 PROI 35 LEU HD21 HA3 0.900000E-01 1.00800 0 + 3342 PROI 35 LEU HD22 HA3 0.900000E-01 1.00800 0 + 3343 PROI 35 LEU HD23 HA3 0.900000E-01 1.00800 0 + 3344 PROI 35 LEU C C 0.510000 12.0110 0 + 3345 PROI 35 LEU O O -0.510000 15.9990 0 + 3346 PROI 36 LEU N NH1 -0.470000 14.0070 0 + 3347 PROI 36 LEU HN H 0.310000 1.00800 0 + 3348 PROI 36 LEU CA CT1 0.700000E-01 12.0110 0 + 3349 PROI 36 LEU HA HB1 0.900000E-01 1.00800 0 + 3350 PROI 36 LEU CB CT2 -0.180000 12.0110 0 + 3351 PROI 36 LEU HB1 HA2 0.900000E-01 1.00800 0 + 3352 PROI 36 LEU HB2 HA2 0.900000E-01 1.00800 0 + 3353 PROI 36 LEU CG CT1 -0.900000E-01 12.0110 0 + 3354 PROI 36 LEU HG HA1 0.900000E-01 1.00800 0 + 3355 PROI 36 LEU CD1 CT3 -0.270000 12.0110 0 + 3356 PROI 36 LEU HD11 HA3 0.900000E-01 1.00800 0 + 3357 PROI 36 LEU HD12 HA3 0.900000E-01 1.00800 0 + 3358 PROI 36 LEU HD13 HA3 0.900000E-01 1.00800 0 + 3359 PROI 36 LEU CD2 CT3 -0.270000 12.0110 0 + 3360 PROI 36 LEU HD21 HA3 0.900000E-01 1.00800 0 + 3361 PROI 36 LEU HD22 HA3 0.900000E-01 1.00800 0 + 3362 PROI 36 LEU HD23 HA3 0.900000E-01 1.00800 0 + 3363 PROI 36 LEU C C 0.510000 12.0110 0 + 3364 PROI 36 LEU O O -0.510000 15.9990 0 + 3365 PROI 37 VAL N NH1 -0.470000 14.0070 0 + 3366 PROI 37 VAL HN H 0.310000 1.00800 0 + 3367 PROI 37 VAL CA CT1 0.700000E-01 12.0110 0 + 3368 PROI 37 VAL HA HB1 0.900000E-01 1.00800 0 + 3369 PROI 37 VAL CB CT1 -0.900000E-01 12.0110 0 + 3370 PROI 37 VAL HB HA1 0.900000E-01 1.00800 0 + 3371 PROI 37 VAL CG1 CT3 -0.270000 12.0110 0 + 3372 PROI 37 VAL HG11 HA3 0.900000E-01 1.00800 0 + 3373 PROI 37 VAL HG12 HA3 0.900000E-01 1.00800 0 + 3374 PROI 37 VAL HG13 HA3 0.900000E-01 1.00800 0 + 3375 PROI 37 VAL CG2 CT3 -0.270000 12.0110 0 + 3376 PROI 37 VAL HG21 HA3 0.900000E-01 1.00800 0 + 3377 PROI 37 VAL HG22 HA3 0.900000E-01 1.00800 0 + 3378 PROI 37 VAL HG23 HA3 0.900000E-01 1.00800 0 + 3379 PROI 37 VAL C C 0.510000 12.0110 0 + 3380 PROI 37 VAL O O -0.510000 15.9990 0 + 3381 PROI 38 ILE N NH1 -0.470000 14.0070 0 + 3382 PROI 38 ILE HN H 0.310000 1.00800 0 + 3383 PROI 38 ILE CA CT1 0.700000E-01 12.0110 0 + 3384 PROI 38 ILE HA HB1 0.900000E-01 1.00800 0 + 3385 PROI 38 ILE CB CT1 -0.900000E-01 12.0110 0 + 3386 PROI 38 ILE HB HA1 0.900000E-01 1.00800 0 + 3387 PROI 38 ILE CG2 CT3 -0.270000 12.0110 0 + 3388 PROI 38 ILE HG21 HA3 0.900000E-01 1.00800 0 + 3389 PROI 38 ILE HG22 HA3 0.900000E-01 1.00800 0 + 3390 PROI 38 ILE HG23 HA3 0.900000E-01 1.00800 0 + 3391 PROI 38 ILE CG1 CT2 -0.180000 12.0110 0 + 3392 PROI 38 ILE HG11 HA2 0.900000E-01 1.00800 0 + 3393 PROI 38 ILE HG12 HA2 0.900000E-01 1.00800 0 + 3394 PROI 38 ILE CD CT3 -0.270000 12.0110 0 + 3395 PROI 38 ILE HD1 HA3 0.900000E-01 1.00800 0 + 3396 PROI 38 ILE HD2 HA3 0.900000E-01 1.00800 0 + 3397 PROI 38 ILE HD3 HA3 0.900000E-01 1.00800 0 + 3398 PROI 38 ILE C C 0.510000 12.0110 0 + 3399 PROI 38 ILE O O -0.510000 15.9990 0 + 3400 PROI 39 VAL N NH1 -0.470000 14.0070 0 + 3401 PROI 39 VAL HN H 0.310000 1.00800 0 + 3402 PROI 39 VAL CA CT1 0.700000E-01 12.0110 0 + 3403 PROI 39 VAL HA HB1 0.900000E-01 1.00800 0 + 3404 PROI 39 VAL CB CT1 -0.900000E-01 12.0110 0 + 3405 PROI 39 VAL HB HA1 0.900000E-01 1.00800 0 + 3406 PROI 39 VAL CG1 CT3 -0.270000 12.0110 0 + 3407 PROI 39 VAL HG11 HA3 0.900000E-01 1.00800 0 + 3408 PROI 39 VAL HG12 HA3 0.900000E-01 1.00800 0 + 3409 PROI 39 VAL HG13 HA3 0.900000E-01 1.00800 0 + 3410 PROI 39 VAL CG2 CT3 -0.270000 12.0110 0 + 3411 PROI 39 VAL HG21 HA3 0.900000E-01 1.00800 0 + 3412 PROI 39 VAL HG22 HA3 0.900000E-01 1.00800 0 + 3413 PROI 39 VAL HG23 HA3 0.900000E-01 1.00800 0 + 3414 PROI 39 VAL C C 0.510000 12.0110 0 + 3415 PROI 39 VAL O O -0.510000 15.9990 0 + 3416 PROI 40 LEU N NH1 -0.470000 14.0070 0 + 3417 PROI 40 LEU HN H 0.310000 1.00800 0 + 3418 PROI 40 LEU CA CT1 0.700000E-01 12.0110 0 + 3419 PROI 40 LEU HA HB1 0.900000E-01 1.00800 0 + 3420 PROI 40 LEU CB CT2 -0.180000 12.0110 0 + 3421 PROI 40 LEU HB1 HA2 0.900000E-01 1.00800 0 + 3422 PROI 40 LEU HB2 HA2 0.900000E-01 1.00800 0 + 3423 PROI 40 LEU CG CT1 -0.900000E-01 12.0110 0 + 3424 PROI 40 LEU HG HA1 0.900000E-01 1.00800 0 + 3425 PROI 40 LEU CD1 CT3 -0.270000 12.0110 0 + 3426 PROI 40 LEU HD11 HA3 0.900000E-01 1.00800 0 + 3427 PROI 40 LEU HD12 HA3 0.900000E-01 1.00800 0 + 3428 PROI 40 LEU HD13 HA3 0.900000E-01 1.00800 0 + 3429 PROI 40 LEU CD2 CT3 -0.270000 12.0110 0 + 3430 PROI 40 LEU HD21 HA3 0.900000E-01 1.00800 0 + 3431 PROI 40 LEU HD22 HA3 0.900000E-01 1.00800 0 + 3432 PROI 40 LEU HD23 HA3 0.900000E-01 1.00800 0 + 3433 PROI 40 LEU C C 0.510000 12.0110 0 + 3434 PROI 40 LEU O O -0.510000 15.9990 0 + 3435 PROI 41 LEU N NH1 -0.470000 14.0070 0 + 3436 PROI 41 LEU HN H 0.310000 1.00800 0 + 3437 PROI 41 LEU CA CT1 0.700000E-01 12.0110 0 + 3438 PROI 41 LEU HA HB1 0.900000E-01 1.00800 0 + 3439 PROI 41 LEU CB CT2 -0.180000 12.0110 0 + 3440 PROI 41 LEU HB1 HA2 0.900000E-01 1.00800 0 + 3441 PROI 41 LEU HB2 HA2 0.900000E-01 1.00800 0 + 3442 PROI 41 LEU CG CT1 -0.900000E-01 12.0110 0 + 3443 PROI 41 LEU HG HA1 0.900000E-01 1.00800 0 + 3444 PROI 41 LEU CD1 CT3 -0.270000 12.0110 0 + 3445 PROI 41 LEU HD11 HA3 0.900000E-01 1.00800 0 + 3446 PROI 41 LEU HD12 HA3 0.900000E-01 1.00800 0 + 3447 PROI 41 LEU HD13 HA3 0.900000E-01 1.00800 0 + 3448 PROI 41 LEU CD2 CT3 -0.270000 12.0110 0 + 3449 PROI 41 LEU HD21 HA3 0.900000E-01 1.00800 0 + 3450 PROI 41 LEU HD22 HA3 0.900000E-01 1.00800 0 + 3451 PROI 41 LEU HD23 HA3 0.900000E-01 1.00800 0 + 3452 PROI 41 LEU C C 0.510000 12.0110 0 + 3453 PROI 41 LEU O O -0.510000 15.9990 0 + 3454 PROI 42 ALA N NH1 -0.470000 14.0070 0 + 3455 PROI 42 ALA HN H 0.310000 1.00800 0 + 3456 PROI 42 ALA CA CT1 0.700000E-01 12.0110 0 + 3457 PROI 42 ALA HA HB1 0.900000E-01 1.00800 0 + 3458 PROI 42 ALA CB CT3 -0.270000 12.0110 0 + 3459 PROI 42 ALA HB1 HA3 0.900000E-01 1.00800 0 + 3460 PROI 42 ALA HB2 HA3 0.900000E-01 1.00800 0 + 3461 PROI 42 ALA HB3 HA3 0.900000E-01 1.00800 0 + 3462 PROI 42 ALA C C 0.510000 12.0110 0 + 3463 PROI 42 ALA O O -0.510000 15.9990 0 + 3464 PROI 43 GLY N NH1 -0.470000 14.0070 0 + 3465 PROI 43 GLY HN H 0.310000 1.00800 0 + 3466 PROI 43 GLY CA CT2 -0.200000E-01 12.0110 0 + 3467 PROI 43 GLY HA1 HB2 0.900000E-01 1.00800 0 + 3468 PROI 43 GLY HA2 HB2 0.900000E-01 1.00800 0 + 3469 PROI 43 GLY C C 0.510000 12.0110 0 + 3470 PROI 43 GLY O O -0.510000 15.9990 0 + 3471 PROI 44 SER N NH1 -0.470000 14.0070 0 + 3472 PROI 44 SER HN H 0.310000 1.00800 0 + 3473 PROI 44 SER CA CT1 0.700000E-01 12.0110 0 + 3474 PROI 44 SER HA HB1 0.900000E-01 1.00800 0 + 3475 PROI 44 SER CB CT2 0.500000E-01 12.0110 0 + 3476 PROI 44 SER HB1 HA2 0.900000E-01 1.00800 0 + 3477 PROI 44 SER HB2 HA2 0.900000E-01 1.00800 0 + 3478 PROI 44 SER OG OH1 -0.660000 15.9990 0 + 3479 PROI 44 SER HG1 H 0.430000 1.00800 0 + 3480 PROI 44 SER C C 0.510000 12.0110 0 + 3481 PROI 44 SER O O -0.510000 15.9990 0 + 3482 PROI 45 TYR N NH1 -0.470000 14.0070 0 + 3483 PROI 45 TYR HN H 0.310000 1.00800 0 + 3484 PROI 45 TYR CA CT1 0.700000E-01 12.0110 0 + 3485 PROI 45 TYR HA HB1 0.900000E-01 1.00800 0 + 3486 PROI 45 TYR CB CT2 -0.180000 12.0110 0 + 3487 PROI 45 TYR HB1 HA2 0.900000E-01 1.00800 0 + 3488 PROI 45 TYR HB2 HA2 0.900000E-01 1.00800 0 + 3489 PROI 45 TYR CG CA 0.00000 12.0110 0 + 3490 PROI 45 TYR CD1 CA -0.115000 12.0110 0 + 3491 PROI 45 TYR HD1 HP 0.115000 1.00800 0 + 3492 PROI 45 TYR CE1 CA -0.115000 12.0110 0 + 3493 PROI 45 TYR HE1 HP 0.115000 1.00800 0 + 3494 PROI 45 TYR CZ CA 0.110000 12.0110 0 + 3495 PROI 45 TYR OH OH1 -0.540000 15.9990 0 + 3496 PROI 45 TYR HH H 0.430000 1.00800 0 + 3497 PROI 45 TYR CD2 CA -0.115000 12.0110 0 + 3498 PROI 45 TYR HD2 HP 0.115000 1.00800 0 + 3499 PROI 45 TYR CE2 CA -0.115000 12.0110 0 + 3500 PROI 45 TYR HE2 HP 0.115000 1.00800 0 + 3501 PROI 45 TYR C C 0.510000 12.0110 0 + 3502 PROI 45 TYR O O -0.510000 15.9990 0 + 3503 PROI 46 LEU N NH1 -0.470000 14.0070 0 + 3504 PROI 46 LEU HN H 0.310000 1.00800 0 + 3505 PROI 46 LEU CA CT1 0.700000E-01 12.0110 0 + 3506 PROI 46 LEU HA HB1 0.900000E-01 1.00800 0 + 3507 PROI 46 LEU CB CT2 -0.180000 12.0110 0 + 3508 PROI 46 LEU HB1 HA2 0.900000E-01 1.00800 0 + 3509 PROI 46 LEU HB2 HA2 0.900000E-01 1.00800 0 + 3510 PROI 46 LEU CG CT1 -0.900000E-01 12.0110 0 + 3511 PROI 46 LEU HG HA1 0.900000E-01 1.00800 0 + 3512 PROI 46 LEU CD1 CT3 -0.270000 12.0110 0 + 3513 PROI 46 LEU HD11 HA3 0.900000E-01 1.00800 0 + 3514 PROI 46 LEU HD12 HA3 0.900000E-01 1.00800 0 + 3515 PROI 46 LEU HD13 HA3 0.900000E-01 1.00800 0 + 3516 PROI 46 LEU CD2 CT3 -0.270000 12.0110 0 + 3517 PROI 46 LEU HD21 HA3 0.900000E-01 1.00800 0 + 3518 PROI 46 LEU HD22 HA3 0.900000E-01 1.00800 0 + 3519 PROI 46 LEU HD23 HA3 0.900000E-01 1.00800 0 + 3520 PROI 46 LEU C C 0.510000 12.0110 0 + 3521 PROI 46 LEU O O -0.510000 15.9990 0 + 3522 PROI 47 ALA N NH1 -0.470000 14.0070 0 + 3523 PROI 47 ALA HN H 0.310000 1.00800 0 + 3524 PROI 47 ALA CA CT1 0.700000E-01 12.0110 0 + 3525 PROI 47 ALA HA HB1 0.900000E-01 1.00800 0 + 3526 PROI 47 ALA CB CT3 -0.270000 12.0110 0 + 3527 PROI 47 ALA HB1 HA3 0.900000E-01 1.00800 0 + 3528 PROI 47 ALA HB2 HA3 0.900000E-01 1.00800 0 + 3529 PROI 47 ALA HB3 HA3 0.900000E-01 1.00800 0 + 3530 PROI 47 ALA C C 0.510000 12.0110 0 + 3531 PROI 47 ALA O O -0.510000 15.9990 0 + 3532 PROI 48 VAL N NH1 -0.470000 14.0070 0 + 3533 PROI 48 VAL HN H 0.310000 1.00800 0 + 3534 PROI 48 VAL CA CT1 0.700000E-01 12.0110 0 + 3535 PROI 48 VAL HA HB1 0.900000E-01 1.00800 0 + 3536 PROI 48 VAL CB CT1 -0.900000E-01 12.0110 0 + 3537 PROI 48 VAL HB HA1 0.900000E-01 1.00800 0 + 3538 PROI 48 VAL CG1 CT3 -0.270000 12.0110 0 + 3539 PROI 48 VAL HG11 HA3 0.900000E-01 1.00800 0 + 3540 PROI 48 VAL HG12 HA3 0.900000E-01 1.00800 0 + 3541 PROI 48 VAL HG13 HA3 0.900000E-01 1.00800 0 + 3542 PROI 48 VAL CG2 CT3 -0.270000 12.0110 0 + 3543 PROI 48 VAL HG21 HA3 0.900000E-01 1.00800 0 + 3544 PROI 48 VAL HG22 HA3 0.900000E-01 1.00800 0 + 3545 PROI 48 VAL HG23 HA3 0.900000E-01 1.00800 0 + 3546 PROI 48 VAL C C 0.510000 12.0110 0 + 3547 PROI 48 VAL O O -0.510000 15.9990 0 + 3548 PROI 49 LEU N NH1 -0.470000 14.0070 0 + 3549 PROI 49 LEU HN H 0.310000 1.00800 0 + 3550 PROI 49 LEU CA CT1 0.700000E-01 12.0110 0 + 3551 PROI 49 LEU HA HB1 0.900000E-01 1.00800 0 + 3552 PROI 49 LEU CB CT2 -0.180000 12.0110 0 + 3553 PROI 49 LEU HB1 HA2 0.900000E-01 1.00800 0 + 3554 PROI 49 LEU HB2 HA2 0.900000E-01 1.00800 0 + 3555 PROI 49 LEU CG CT1 -0.900000E-01 12.0110 0 + 3556 PROI 49 LEU HG HA1 0.900000E-01 1.00800 0 + 3557 PROI 49 LEU CD1 CT3 -0.270000 12.0110 0 + 3558 PROI 49 LEU HD11 HA3 0.900000E-01 1.00800 0 + 3559 PROI 49 LEU HD12 HA3 0.900000E-01 1.00800 0 + 3560 PROI 49 LEU HD13 HA3 0.900000E-01 1.00800 0 + 3561 PROI 49 LEU CD2 CT3 -0.270000 12.0110 0 + 3562 PROI 49 LEU HD21 HA3 0.900000E-01 1.00800 0 + 3563 PROI 49 LEU HD22 HA3 0.900000E-01 1.00800 0 + 3564 PROI 49 LEU HD23 HA3 0.900000E-01 1.00800 0 + 3565 PROI 49 LEU C C 0.510000 12.0110 0 + 3566 PROI 49 LEU O O -0.510000 15.9990 0 + 3567 PROI 50 ALA N NH1 -0.470000 14.0070 0 + 3568 PROI 50 ALA HN H 0.310000 1.00800 0 + 3569 PROI 50 ALA CA CT1 0.700000E-01 12.0110 0 + 3570 PROI 50 ALA HA HB1 0.900000E-01 1.00800 0 + 3571 PROI 50 ALA CB CT3 -0.270000 12.0110 0 + 3572 PROI 50 ALA HB1 HA3 0.900000E-01 1.00800 0 + 3573 PROI 50 ALA HB2 HA3 0.900000E-01 1.00800 0 + 3574 PROI 50 ALA HB3 HA3 0.900000E-01 1.00800 0 + 3575 PROI 50 ALA C C 0.510000 12.0110 0 + 3576 PROI 50 ALA O O -0.510000 15.9990 0 + 3577 PROI 51 GLU N NH1 -0.470000 14.0070 0 + 3578 PROI 51 GLU HN H 0.310000 1.00800 0 + 3579 PROI 51 GLU CA CT1 0.700000E-01 12.0110 0 + 3580 PROI 51 GLU HA HB1 0.900000E-01 1.00800 0 + 3581 PROI 51 GLU CB CT2A -0.180000 12.0110 0 + 3582 PROI 51 GLU HB1 HA2 0.900000E-01 1.00800 0 + 3583 PROI 51 GLU HB2 HA2 0.900000E-01 1.00800 0 + 3584 PROI 51 GLU CG CT2 -0.280000 12.0110 0 + 3585 PROI 51 GLU HG1 HA2 0.900000E-01 1.00800 0 + 3586 PROI 51 GLU HG2 HA2 0.900000E-01 1.00800 0 + 3587 PROI 51 GLU CD CC 0.620000 12.0110 0 + 3588 PROI 51 GLU OE1 OC -0.760000 15.9990 0 + 3589 PROI 51 GLU OE2 OC -0.760000 15.9990 0 + 3590 PROI 51 GLU C C 0.510000 12.0110 0 + 3591 PROI 51 GLU O O -0.510000 15.9990 0 + 3592 PROI 52 ARG N NH1 -0.470000 14.0070 0 + 3593 PROI 52 ARG HN H 0.310000 1.00800 0 + 3594 PROI 52 ARG CA CT1 0.700000E-01 12.0110 0 + 3595 PROI 52 ARG HA HB1 0.900000E-01 1.00800 0 + 3596 PROI 52 ARG CB CT2 -0.180000 12.0110 0 + 3597 PROI 52 ARG HB1 HA2 0.900000E-01 1.00800 0 + 3598 PROI 52 ARG HB2 HA2 0.900000E-01 1.00800 0 + 3599 PROI 52 ARG CG CT2 -0.180000 12.0110 0 + 3600 PROI 52 ARG HG1 HA2 0.900000E-01 1.00800 0 + 3601 PROI 52 ARG HG2 HA2 0.900000E-01 1.00800 0 + 3602 PROI 52 ARG CD CT2 0.200000 12.0110 0 + 3603 PROI 52 ARG HD1 HA2 0.900000E-01 1.00800 0 + 3604 PROI 52 ARG HD2 HA2 0.900000E-01 1.00800 0 + 3605 PROI 52 ARG NE NC2 -0.700000 14.0070 0 + 3606 PROI 52 ARG HE HC 0.440000 1.00800 0 + 3607 PROI 52 ARG CZ C 0.640000 12.0110 0 + 3608 PROI 52 ARG NH1 NC2 -0.800000 14.0070 0 + 3609 PROI 52 ARG HH11 HC 0.460000 1.00800 0 + 3610 PROI 52 ARG HH12 HC 0.460000 1.00800 0 + 3611 PROI 52 ARG NH2 NC2 -0.800000 14.0070 0 + 3612 PROI 52 ARG HH21 HC 0.460000 1.00800 0 + 3613 PROI 52 ARG HH22 HC 0.460000 1.00800 0 + 3614 PROI 52 ARG C C 0.510000 12.0110 0 + 3615 PROI 52 ARG O O -0.510000 15.9990 0 + 3616 PROI 53 GLY N NH1 -0.470000 14.0070 0 + 3617 PROI 53 GLY HN H 0.310000 1.00800 0 + 3618 PROI 53 GLY CA CT2 -0.200000E-01 12.0110 0 + 3619 PROI 53 GLY HA1 HB2 0.900000E-01 1.00800 0 + 3620 PROI 53 GLY HA2 HB2 0.900000E-01 1.00800 0 + 3621 PROI 53 GLY C C 0.510000 12.0110 0 + 3622 PROI 53 GLY O O -0.510000 15.9990 0 + 3623 PROI 54 ALA N NH1 -0.470000 14.0070 0 + 3624 PROI 54 ALA HN H 0.310000 1.00800 0 + 3625 PROI 54 ALA CA CT1 0.700000E-01 12.0110 0 + 3626 PROI 54 ALA HA HB1 0.900000E-01 1.00800 0 + 3627 PROI 54 ALA CB CT3 -0.270000 12.0110 0 + 3628 PROI 54 ALA HB1 HA3 0.900000E-01 1.00800 0 + 3629 PROI 54 ALA HB2 HA3 0.900000E-01 1.00800 0 + 3630 PROI 54 ALA HB3 HA3 0.900000E-01 1.00800 0 + 3631 PROI 54 ALA C C 0.510000 12.0110 0 + 3632 PROI 54 ALA O O -0.510000 15.9990 0 + 3633 PROI 55 PRO N N -0.290000 14.0070 0 + 3634 PROI 55 PRO CD CP3 0.00000 12.0110 0 + 3635 PROI 55 PRO HD1 HA2 0.900000E-01 1.00800 0 + 3636 PROI 55 PRO HD2 HA2 0.900000E-01 1.00800 0 + 3637 PROI 55 PRO CA CP1 0.200000E-01 12.0110 0 + 3638 PROI 55 PRO HA HB1 0.900000E-01 1.00800 0 + 3639 PROI 55 PRO CB CP2 -0.180000 12.0110 0 + 3640 PROI 55 PRO HB1 HA2 0.900000E-01 1.00800 0 + 3641 PROI 55 PRO HB2 HA2 0.900000E-01 1.00800 0 + 3642 PROI 55 PRO CG CP2 -0.180000 12.0110 0 + 3643 PROI 55 PRO HG1 HA2 0.900000E-01 1.00800 0 + 3644 PROI 55 PRO HG2 HA2 0.900000E-01 1.00800 0 + 3645 PROI 55 PRO C C 0.510000 12.0110 0 + 3646 PROI 55 PRO O O -0.510000 15.9990 0 + 3647 PROI 56 GLY N NH1 -0.470000 14.0070 0 + 3648 PROI 56 GLY HN H 0.310000 1.00800 0 + 3649 PROI 56 GLY CA CT2 -0.200000E-01 12.0110 0 + 3650 PROI 56 GLY HA1 HB2 0.900000E-01 1.00800 0 + 3651 PROI 56 GLY HA2 HB2 0.900000E-01 1.00800 0 + 3652 PROI 56 GLY C C 0.510000 12.0110 0 + 3653 PROI 56 GLY O O -0.510000 15.9990 0 + 3654 PROI 57 ALA N NH1 -0.470000 14.0070 0 + 3655 PROI 57 ALA HN H 0.310000 1.00800 0 + 3656 PROI 57 ALA CA CT1 0.700000E-01 12.0110 0 + 3657 PROI 57 ALA HA HB1 0.900000E-01 1.00800 0 + 3658 PROI 57 ALA CB CT3 -0.270000 12.0110 0 + 3659 PROI 57 ALA HB1 HA3 0.900000E-01 1.00800 0 + 3660 PROI 57 ALA HB2 HA3 0.900000E-01 1.00800 0 + 3661 PROI 57 ALA HB3 HA3 0.900000E-01 1.00800 0 + 3662 PROI 57 ALA C C 0.510000 12.0110 0 + 3663 PROI 57 ALA O O -0.510000 15.9990 0 + 3664 PROI 58 GLN N NH1 -0.470000 14.0070 0 + 3665 PROI 58 GLN HN H 0.310000 1.00800 0 + 3666 PROI 58 GLN CA CT1 0.700000E-01 12.0110 0 + 3667 PROI 58 GLN HA HB1 0.900000E-01 1.00800 0 + 3668 PROI 58 GLN CB CT2 -0.180000 12.0110 0 + 3669 PROI 58 GLN HB1 HA2 0.900000E-01 1.00800 0 + 3670 PROI 58 GLN HB2 HA2 0.900000E-01 1.00800 0 + 3671 PROI 58 GLN CG CT2 -0.180000 12.0110 0 + 3672 PROI 58 GLN HG1 HA2 0.900000E-01 1.00800 0 + 3673 PROI 58 GLN HG2 HA2 0.900000E-01 1.00800 0 + 3674 PROI 58 GLN CD CC 0.550000 12.0110 0 + 3675 PROI 58 GLN OE1 O -0.550000 15.9990 0 + 3676 PROI 58 GLN NE2 NH2 -0.620000 14.0070 0 + 3677 PROI 58 GLN HE21 H 0.320000 1.00800 0 + 3678 PROI 58 GLN HE22 H 0.300000 1.00800 0 + 3679 PROI 58 GLN C C 0.510000 12.0110 0 + 3680 PROI 58 GLN O O -0.510000 15.9990 0 + 3681 PROI 59 LEU N NH1 -0.470000 14.0070 0 + 3682 PROI 59 LEU HN H 0.310000 1.00800 0 + 3683 PROI 59 LEU CA CT1 0.700000E-01 12.0110 0 + 3684 PROI 59 LEU HA HB1 0.900000E-01 1.00800 0 + 3685 PROI 59 LEU CB CT2 -0.180000 12.0110 0 + 3686 PROI 59 LEU HB1 HA2 0.900000E-01 1.00800 0 + 3687 PROI 59 LEU HB2 HA2 0.900000E-01 1.00800 0 + 3688 PROI 59 LEU CG CT1 -0.900000E-01 12.0110 0 + 3689 PROI 59 LEU HG HA1 0.900000E-01 1.00800 0 + 3690 PROI 59 LEU CD1 CT3 -0.270000 12.0110 0 + 3691 PROI 59 LEU HD11 HA3 0.900000E-01 1.00800 0 + 3692 PROI 59 LEU HD12 HA3 0.900000E-01 1.00800 0 + 3693 PROI 59 LEU HD13 HA3 0.900000E-01 1.00800 0 + 3694 PROI 59 LEU CD2 CT3 -0.270000 12.0110 0 + 3695 PROI 59 LEU HD21 HA3 0.900000E-01 1.00800 0 + 3696 PROI 59 LEU HD22 HA3 0.900000E-01 1.00800 0 + 3697 PROI 59 LEU HD23 HA3 0.900000E-01 1.00800 0 + 3698 PROI 59 LEU C C 0.510000 12.0110 0 + 3699 PROI 59 LEU O O -0.510000 15.9990 0 + 3700 PROI 60 ILE N NH1 -0.470000 14.0070 0 + 3701 PROI 60 ILE HN H 0.310000 1.00800 0 + 3702 PROI 60 ILE CA CT1 0.700000E-01 12.0110 0 + 3703 PROI 60 ILE HA HB1 0.900000E-01 1.00800 0 + 3704 PROI 60 ILE CB CT1 -0.900000E-01 12.0110 0 + 3705 PROI 60 ILE HB HA1 0.900000E-01 1.00800 0 + 3706 PROI 60 ILE CG2 CT3 -0.270000 12.0110 0 + 3707 PROI 60 ILE HG21 HA3 0.900000E-01 1.00800 0 + 3708 PROI 60 ILE HG22 HA3 0.900000E-01 1.00800 0 + 3709 PROI 60 ILE HG23 HA3 0.900000E-01 1.00800 0 + 3710 PROI 60 ILE CG1 CT2 -0.180000 12.0110 0 + 3711 PROI 60 ILE HG11 HA2 0.900000E-01 1.00800 0 + 3712 PROI 60 ILE HG12 HA2 0.900000E-01 1.00800 0 + 3713 PROI 60 ILE CD CT3 -0.270000 12.0110 0 + 3714 PROI 60 ILE HD1 HA3 0.900000E-01 1.00800 0 + 3715 PROI 60 ILE HD2 HA3 0.900000E-01 1.00800 0 + 3716 PROI 60 ILE HD3 HA3 0.900000E-01 1.00800 0 + 3717 PROI 60 ILE C C 0.510000 12.0110 0 + 3718 PROI 60 ILE O O -0.510000 15.9990 0 + 3719 PROI 61 THR N NH1 -0.470000 14.0070 0 + 3720 PROI 61 THR HN H 0.310000 1.00800 0 + 3721 PROI 61 THR CA CT1 0.700000E-01 12.0110 0 + 3722 PROI 61 THR HA HB1 0.900000E-01 1.00800 0 + 3723 PROI 61 THR CB CT1 0.140000 12.0110 0 + 3724 PROI 61 THR HB HA1 0.900000E-01 1.00800 0 + 3725 PROI 61 THR OG1 OH1 -0.660000 15.9990 0 + 3726 PROI 61 THR HG1 H 0.430000 1.00800 0 + 3727 PROI 61 THR CG2 CT3 -0.270000 12.0110 0 + 3728 PROI 61 THR HG21 HA3 0.900000E-01 1.00800 0 + 3729 PROI 61 THR HG22 HA3 0.900000E-01 1.00800 0 + 3730 PROI 61 THR HG23 HA3 0.900000E-01 1.00800 0 + 3731 PROI 61 THR C C 0.510000 12.0110 0 + 3732 PROI 61 THR O O -0.510000 15.9990 0 + 3733 PROI 62 TYR N NH1 -0.470000 14.0070 0 + 3734 PROI 62 TYR HN H 0.310000 1.00800 0 + 3735 PROI 62 TYR CA CT1 0.700000E-01 12.0110 0 + 3736 PROI 62 TYR HA HB1 0.900000E-01 1.00800 0 + 3737 PROI 62 TYR CB CT2 -0.180000 12.0110 0 + 3738 PROI 62 TYR HB1 HA2 0.900000E-01 1.00800 0 + 3739 PROI 62 TYR HB2 HA2 0.900000E-01 1.00800 0 + 3740 PROI 62 TYR CG CA 0.00000 12.0110 0 + 3741 PROI 62 TYR CD1 CA -0.115000 12.0110 0 + 3742 PROI 62 TYR HD1 HP 0.115000 1.00800 0 + 3743 PROI 62 TYR CE1 CA -0.115000 12.0110 0 + 3744 PROI 62 TYR HE1 HP 0.115000 1.00800 0 + 3745 PROI 62 TYR CZ CA 0.110000 12.0110 0 + 3746 PROI 62 TYR OH OH1 -0.540000 15.9990 0 + 3747 PROI 62 TYR HH H 0.430000 1.00800 0 + 3748 PROI 62 TYR CD2 CA -0.115000 12.0110 0 + 3749 PROI 62 TYR HD2 HP 0.115000 1.00800 0 + 3750 PROI 62 TYR CE2 CA -0.115000 12.0110 0 + 3751 PROI 62 TYR HE2 HP 0.115000 1.00800 0 + 3752 PROI 62 TYR C C 0.510000 12.0110 0 + 3753 PROI 62 TYR O O -0.510000 15.9990 0 + 3754 PROI 63 PRO N N -0.290000 14.0070 0 + 3755 PROI 63 PRO CD CP3 0.00000 12.0110 0 + 3756 PROI 63 PRO HD1 HA2 0.900000E-01 1.00800 0 + 3757 PROI 63 PRO HD2 HA2 0.900000E-01 1.00800 0 + 3758 PROI 63 PRO CA CP1 0.200000E-01 12.0110 0 + 3759 PROI 63 PRO HA HB1 0.900000E-01 1.00800 0 + 3760 PROI 63 PRO CB CP2 -0.180000 12.0110 0 + 3761 PROI 63 PRO HB1 HA2 0.900000E-01 1.00800 0 + 3762 PROI 63 PRO HB2 HA2 0.900000E-01 1.00800 0 + 3763 PROI 63 PRO CG CP2 -0.180000 12.0110 0 + 3764 PROI 63 PRO HG1 HA2 0.900000E-01 1.00800 0 + 3765 PROI 63 PRO HG2 HA2 0.900000E-01 1.00800 0 + 3766 PROI 63 PRO C C 0.510000 12.0110 0 + 3767 PROI 63 PRO O O -0.510000 15.9990 0 + 3768 PROI 64 ARG N NH1 -0.470000 14.0070 0 + 3769 PROI 64 ARG HN H 0.310000 1.00800 0 + 3770 PROI 64 ARG CA CT1 0.700000E-01 12.0110 0 + 3771 PROI 64 ARG HA HB1 0.900000E-01 1.00800 0 + 3772 PROI 64 ARG CB CT2 -0.180000 12.0110 0 + 3773 PROI 64 ARG HB1 HA2 0.900000E-01 1.00800 0 + 3774 PROI 64 ARG HB2 HA2 0.900000E-01 1.00800 0 + 3775 PROI 64 ARG CG CT2 -0.180000 12.0110 0 + 3776 PROI 64 ARG HG1 HA2 0.900000E-01 1.00800 0 + 3777 PROI 64 ARG HG2 HA2 0.900000E-01 1.00800 0 + 3778 PROI 64 ARG CD CT2 0.200000 12.0110 0 + 3779 PROI 64 ARG HD1 HA2 0.900000E-01 1.00800 0 + 3780 PROI 64 ARG HD2 HA2 0.900000E-01 1.00800 0 + 3781 PROI 64 ARG NE NC2 -0.700000 14.0070 0 + 3782 PROI 64 ARG HE HC 0.440000 1.00800 0 + 3783 PROI 64 ARG CZ C 0.640000 12.0110 0 + 3784 PROI 64 ARG NH1 NC2 -0.800000 14.0070 0 + 3785 PROI 64 ARG HH11 HC 0.460000 1.00800 0 + 3786 PROI 64 ARG HH12 HC 0.460000 1.00800 0 + 3787 PROI 64 ARG NH2 NC2 -0.800000 14.0070 0 + 3788 PROI 64 ARG HH21 HC 0.460000 1.00800 0 + 3789 PROI 64 ARG HH22 HC 0.460000 1.00800 0 + 3790 PROI 64 ARG C C 0.510000 12.0110 0 + 3791 PROI 64 ARG O O -0.510000 15.9990 0 + 3792 PROI 65 ALA N NH1 -0.470000 14.0070 0 + 3793 PROI 65 ALA HN H 0.310000 1.00800 0 + 3794 PROI 65 ALA CA CT1 0.700000E-01 12.0110 0 + 3795 PROI 65 ALA HA HB1 0.900000E-01 1.00800 0 + 3796 PROI 65 ALA CB CT3 -0.270000 12.0110 0 + 3797 PROI 65 ALA HB1 HA3 0.900000E-01 1.00800 0 + 3798 PROI 65 ALA HB2 HA3 0.900000E-01 1.00800 0 + 3799 PROI 65 ALA HB3 HA3 0.900000E-01 1.00800 0 + 3800 PROI 65 ALA C C 0.510000 12.0110 0 + 3801 PROI 65 ALA O O -0.510000 15.9990 0 + 3802 PROI 66 LEU N NH1 -0.470000 14.0070 0 + 3803 PROI 66 LEU HN H 0.310000 1.00800 0 + 3804 PROI 66 LEU CA CT1 0.700000E-01 12.0110 0 + 3805 PROI 66 LEU HA HB1 0.900000E-01 1.00800 0 + 3806 PROI 66 LEU CB CT2 -0.180000 12.0110 0 + 3807 PROI 66 LEU HB1 HA2 0.900000E-01 1.00800 0 + 3808 PROI 66 LEU HB2 HA2 0.900000E-01 1.00800 0 + 3809 PROI 66 LEU CG CT1 -0.900000E-01 12.0110 0 + 3810 PROI 66 LEU HG HA1 0.900000E-01 1.00800 0 + 3811 PROI 66 LEU CD1 CT3 -0.270000 12.0110 0 + 3812 PROI 66 LEU HD11 HA3 0.900000E-01 1.00800 0 + 3813 PROI 66 LEU HD12 HA3 0.900000E-01 1.00800 0 + 3814 PROI 66 LEU HD13 HA3 0.900000E-01 1.00800 0 + 3815 PROI 66 LEU CD2 CT3 -0.270000 12.0110 0 + 3816 PROI 66 LEU HD21 HA3 0.900000E-01 1.00800 0 + 3817 PROI 66 LEU HD22 HA3 0.900000E-01 1.00800 0 + 3818 PROI 66 LEU HD23 HA3 0.900000E-01 1.00800 0 + 3819 PROI 66 LEU C C 0.510000 12.0110 0 + 3820 PROI 66 LEU O O -0.510000 15.9990 0 + 3821 PROI 67 TRP N NH1 -0.470000 14.0070 0 + 3822 PROI 67 TRP HN H 0.310000 1.00800 0 + 3823 PROI 67 TRP CA CT1 0.700000E-01 12.0110 0 + 3824 PROI 67 TRP HA HB1 0.900000E-01 1.00800 0 + 3825 PROI 67 TRP CB CT2 -0.180000 12.0110 0 + 3826 PROI 67 TRP HB1 HA2 0.900000E-01 1.00800 0 + 3827 PROI 67 TRP HB2 HA2 0.900000E-01 1.00800 0 + 3828 PROI 67 TRP CG CY -0.300000E-01 12.0110 0 + 3829 PROI 67 TRP CD1 CA -0.150000 12.0110 0 + 3830 PROI 67 TRP HD1 HP 0.220000 1.00800 0 + 3831 PROI 67 TRP NE1 NY -0.510000 14.0070 0 + 3832 PROI 67 TRP HE1 H 0.370000 1.00800 0 + 3833 PROI 67 TRP CE2 CPT 0.240000 12.0110 0 + 3834 PROI 67 TRP CD2 CPT 0.110000 12.0110 0 + 3835 PROI 67 TRP CE3 CAI -0.250000 12.0110 0 + 3836 PROI 67 TRP HE3 HP 0.170000 1.00800 0 + 3837 PROI 67 TRP CZ3 CA -0.200000 12.0110 0 + 3838 PROI 67 TRP HZ3 HP 0.140000 1.00800 0 + 3839 PROI 67 TRP CZ2 CAI -0.270000 12.0110 0 + 3840 PROI 67 TRP HZ2 HP 0.160000 1.00800 0 + 3841 PROI 67 TRP CH2 CA -0.140000 12.0110 0 + 3842 PROI 67 TRP HH2 HP 0.140000 1.00800 0 + 3843 PROI 67 TRP C C 0.510000 12.0110 0 + 3844 PROI 67 TRP O O -0.510000 15.9990 0 + 3845 PROI 68 TRP N NH1 -0.470000 14.0070 0 + 3846 PROI 68 TRP HN H 0.310000 1.00800 0 + 3847 PROI 68 TRP CA CT1 0.700000E-01 12.0110 0 + 3848 PROI 68 TRP HA HB1 0.900000E-01 1.00800 0 + 3849 PROI 68 TRP CB CT2 -0.180000 12.0110 0 + 3850 PROI 68 TRP HB1 HA2 0.900000E-01 1.00800 0 + 3851 PROI 68 TRP HB2 HA2 0.900000E-01 1.00800 0 + 3852 PROI 68 TRP CG CY -0.300000E-01 12.0110 0 + 3853 PROI 68 TRP CD1 CA -0.150000 12.0110 0 + 3854 PROI 68 TRP HD1 HP 0.220000 1.00800 0 + 3855 PROI 68 TRP NE1 NY -0.510000 14.0070 0 + 3856 PROI 68 TRP HE1 H 0.370000 1.00800 0 + 3857 PROI 68 TRP CE2 CPT 0.240000 12.0110 0 + 3858 PROI 68 TRP CD2 CPT 0.110000 12.0110 0 + 3859 PROI 68 TRP CE3 CAI -0.250000 12.0110 0 + 3860 PROI 68 TRP HE3 HP 0.170000 1.00800 0 + 3861 PROI 68 TRP CZ3 CA -0.200000 12.0110 0 + 3862 PROI 68 TRP HZ3 HP 0.140000 1.00800 0 + 3863 PROI 68 TRP CZ2 CAI -0.270000 12.0110 0 + 3864 PROI 68 TRP HZ2 HP 0.160000 1.00800 0 + 3865 PROI 68 TRP CH2 CA -0.140000 12.0110 0 + 3866 PROI 68 TRP HH2 HP 0.140000 1.00800 0 + 3867 PROI 68 TRP C C 0.510000 12.0110 0 + 3868 PROI 68 TRP O O -0.510000 15.9990 0 + 3869 PROI 69 SER N NH1 -0.470000 14.0070 0 + 3870 PROI 69 SER HN H 0.310000 1.00800 0 + 3871 PROI 69 SER CA CT1 0.700000E-01 12.0110 0 + 3872 PROI 69 SER HA HB1 0.900000E-01 1.00800 0 + 3873 PROI 69 SER CB CT2 0.500000E-01 12.0110 0 + 3874 PROI 69 SER HB1 HA2 0.900000E-01 1.00800 0 + 3875 PROI 69 SER HB2 HA2 0.900000E-01 1.00800 0 + 3876 PROI 69 SER OG OH1 -0.660000 15.9990 0 + 3877 PROI 69 SER HG1 H 0.430000 1.00800 0 + 3878 PROI 69 SER C C 0.510000 12.0110 0 + 3879 PROI 69 SER O O -0.510000 15.9990 0 + 3880 PROI 70 VAL N NH1 -0.470000 14.0070 0 + 3881 PROI 70 VAL HN H 0.310000 1.00800 0 + 3882 PROI 70 VAL CA CT1 0.700000E-01 12.0110 0 + 3883 PROI 70 VAL HA HB1 0.900000E-01 1.00800 0 + 3884 PROI 70 VAL CB CT1 -0.900000E-01 12.0110 0 + 3885 PROI 70 VAL HB HA1 0.900000E-01 1.00800 0 + 3886 PROI 70 VAL CG1 CT3 -0.270000 12.0110 0 + 3887 PROI 70 VAL HG11 HA3 0.900000E-01 1.00800 0 + 3888 PROI 70 VAL HG12 HA3 0.900000E-01 1.00800 0 + 3889 PROI 70 VAL HG13 HA3 0.900000E-01 1.00800 0 + 3890 PROI 70 VAL CG2 CT3 -0.270000 12.0110 0 + 3891 PROI 70 VAL HG21 HA3 0.900000E-01 1.00800 0 + 3892 PROI 70 VAL HG22 HA3 0.900000E-01 1.00800 0 + 3893 PROI 70 VAL HG23 HA3 0.900000E-01 1.00800 0 + 3894 PROI 70 VAL C C 0.510000 12.0110 0 + 3895 PROI 70 VAL O O -0.510000 15.9990 0 + 3896 PROI 71 GLU N NH1 -0.470000 14.0070 0 + 3897 PROI 71 GLU HN H 0.310000 1.00800 0 + 3898 PROI 71 GLU CA CT1 0.700000E-01 12.0110 0 + 3899 PROI 71 GLU HA HB1 0.900000E-01 1.00800 0 + 3900 PROI 71 GLU CB CT2A -0.180000 12.0110 0 + 3901 PROI 71 GLU HB1 HA2 0.900000E-01 1.00800 0 + 3902 PROI 71 GLU HB2 HA2 0.900000E-01 1.00800 0 + 3903 PROI 71 GLU CG CT2 -0.210000 12.0110 0 + 3904 PROI 71 GLU HG1 HA2 0.900000E-01 1.00800 0 + 3905 PROI 71 GLU HG2 HA2 0.900000E-01 1.00800 0 + 3906 PROI 71 GLU CD CD 0.750000 12.0110 0 + 3907 PROI 71 GLU OE1 OB -0.550000 15.9990 0 + 3908 PROI 71 GLU OE2 OH1 -0.610000 15.9990 0 + 3909 PROI 71 GLU HE2 H 0.440000 1.00800 0 + 3910 PROI 71 GLU C C 0.510000 12.0110 0 + 3911 PROI 71 GLU O O -0.510000 15.9990 0 + 3912 PROI 72 THR N NH1 -0.470000 14.0070 0 + 3913 PROI 72 THR HN H 0.310000 1.00800 0 + 3914 PROI 72 THR CA CT1 0.700000E-01 12.0110 0 + 3915 PROI 72 THR HA HB1 0.900000E-01 1.00800 0 + 3916 PROI 72 THR CB CT1 0.140000 12.0110 0 + 3917 PROI 72 THR HB HA1 0.900000E-01 1.00800 0 + 3918 PROI 72 THR OG1 OH1 -0.660000 15.9990 0 + 3919 PROI 72 THR HG1 H 0.430000 1.00800 0 + 3920 PROI 72 THR CG2 CT3 -0.270000 12.0110 0 + 3921 PROI 72 THR HG21 HA3 0.900000E-01 1.00800 0 + 3922 PROI 72 THR HG22 HA3 0.900000E-01 1.00800 0 + 3923 PROI 72 THR HG23 HA3 0.900000E-01 1.00800 0 + 3924 PROI 72 THR C C 0.510000 12.0110 0 + 3925 PROI 72 THR O O -0.510000 15.9990 0 + 3926 PROI 73 ALA N NH1 -0.470000 14.0070 0 + 3927 PROI 73 ALA HN H 0.310000 1.00800 0 + 3928 PROI 73 ALA CA CT1 0.700000E-01 12.0110 0 + 3929 PROI 73 ALA HA HB1 0.900000E-01 1.00800 0 + 3930 PROI 73 ALA CB CT3 -0.270000 12.0110 0 + 3931 PROI 73 ALA HB1 HA3 0.900000E-01 1.00800 0 + 3932 PROI 73 ALA HB2 HA3 0.900000E-01 1.00800 0 + 3933 PROI 73 ALA HB3 HA3 0.900000E-01 1.00800 0 + 3934 PROI 73 ALA C C 0.510000 12.0110 0 + 3935 PROI 73 ALA O O -0.510000 15.9990 0 + 3936 PROI 74 THR N NH1 -0.470000 14.0070 0 + 3937 PROI 74 THR HN H 0.310000 1.00800 0 + 3938 PROI 74 THR CA CT1 0.700000E-01 12.0110 0 + 3939 PROI 74 THR HA HB1 0.900000E-01 1.00800 0 + 3940 PROI 74 THR CB CT1 0.140000 12.0110 0 + 3941 PROI 74 THR HB HA1 0.900000E-01 1.00800 0 + 3942 PROI 74 THR OG1 OH1 -0.660000 15.9990 0 + 3943 PROI 74 THR HG1 H 0.430000 1.00800 0 + 3944 PROI 74 THR CG2 CT3 -0.270000 12.0110 0 + 3945 PROI 74 THR HG21 HA3 0.900000E-01 1.00800 0 + 3946 PROI 74 THR HG22 HA3 0.900000E-01 1.00800 0 + 3947 PROI 74 THR HG23 HA3 0.900000E-01 1.00800 0 + 3948 PROI 74 THR C C 0.510000 12.0110 0 + 3949 PROI 74 THR O O -0.510000 15.9990 0 + 3950 PROI 75 THR N NH1 -0.470000 14.0070 0 + 3951 PROI 75 THR HN H 0.310000 1.00800 0 + 3952 PROI 75 THR CA CT1 0.700000E-01 12.0110 0 + 3953 PROI 75 THR HA HB1 0.900000E-01 1.00800 0 + 3954 PROI 75 THR CB CT1 0.140000 12.0110 0 + 3955 PROI 75 THR HB HA1 0.900000E-01 1.00800 0 + 3956 PROI 75 THR OG1 OH1 -0.660000 15.9990 0 + 3957 PROI 75 THR HG1 H 0.430000 1.00800 0 + 3958 PROI 75 THR CG2 CT3 -0.270000 12.0110 0 + 3959 PROI 75 THR HG21 HA3 0.900000E-01 1.00800 0 + 3960 PROI 75 THR HG22 HA3 0.900000E-01 1.00800 0 + 3961 PROI 75 THR HG23 HA3 0.900000E-01 1.00800 0 + 3962 PROI 75 THR C C 0.510000 12.0110 0 + 3963 PROI 75 THR O O -0.510000 15.9990 0 + 3964 PROI 76 VAL N NH1 -0.470000 14.0070 0 + 3965 PROI 76 VAL HN H 0.310000 1.00800 0 + 3966 PROI 76 VAL CA CT1 0.700000E-01 12.0110 0 + 3967 PROI 76 VAL HA HB1 0.900000E-01 1.00800 0 + 3968 PROI 76 VAL CB CT1 -0.900000E-01 12.0110 0 + 3969 PROI 76 VAL HB HA1 0.900000E-01 1.00800 0 + 3970 PROI 76 VAL CG1 CT3 -0.270000 12.0110 0 + 3971 PROI 76 VAL HG11 HA3 0.900000E-01 1.00800 0 + 3972 PROI 76 VAL HG12 HA3 0.900000E-01 1.00800 0 + 3973 PROI 76 VAL HG13 HA3 0.900000E-01 1.00800 0 + 3974 PROI 76 VAL CG2 CT3 -0.270000 12.0110 0 + 3975 PROI 76 VAL HG21 HA3 0.900000E-01 1.00800 0 + 3976 PROI 76 VAL HG22 HA3 0.900000E-01 1.00800 0 + 3977 PROI 76 VAL HG23 HA3 0.900000E-01 1.00800 0 + 3978 PROI 76 VAL C C 0.510000 12.0110 0 + 3979 PROI 76 VAL O O -0.510000 15.9990 0 + 3980 PROI 77 GLY N NH1 -0.470000 14.0070 0 + 3981 PROI 77 GLY HN H 0.310000 1.00800 0 + 3982 PROI 77 GLY CA CT2 -0.200000E-01 12.0110 0 + 3983 PROI 77 GLY HA1 HB2 0.900000E-01 1.00800 0 + 3984 PROI 77 GLY HA2 HB2 0.900000E-01 1.00800 0 + 3985 PROI 77 GLY C C 0.510000 12.0110 0 + 3986 PROI 77 GLY O O -0.510000 15.9990 0 + 3987 PROI 78 TYR N NH1 -0.470000 14.0070 0 + 3988 PROI 78 TYR HN H 0.310000 1.00800 0 + 3989 PROI 78 TYR CA CT1 0.700000E-01 12.0110 0 + 3990 PROI 78 TYR HA HB1 0.900000E-01 1.00800 0 + 3991 PROI 78 TYR CB CT2 -0.180000 12.0110 0 + 3992 PROI 78 TYR HB1 HA2 0.900000E-01 1.00800 0 + 3993 PROI 78 TYR HB2 HA2 0.900000E-01 1.00800 0 + 3994 PROI 78 TYR CG CA 0.00000 12.0110 0 + 3995 PROI 78 TYR CD1 CA -0.115000 12.0110 0 + 3996 PROI 78 TYR HD1 HP 0.115000 1.00800 0 + 3997 PROI 78 TYR CE1 CA -0.115000 12.0110 0 + 3998 PROI 78 TYR HE1 HP 0.115000 1.00800 0 + 3999 PROI 78 TYR CZ CA 0.110000 12.0110 0 + 4000 PROI 78 TYR OH OH1 -0.540000 15.9990 0 + 4001 PROI 78 TYR HH H 0.430000 1.00800 0 + 4002 PROI 78 TYR CD2 CA -0.115000 12.0110 0 + 4003 PROI 78 TYR HD2 HP 0.115000 1.00800 0 + 4004 PROI 78 TYR CE2 CA -0.115000 12.0110 0 + 4005 PROI 78 TYR HE2 HP 0.115000 1.00800 0 + 4006 PROI 78 TYR C C 0.510000 12.0110 0 + 4007 PROI 78 TYR O O -0.510000 15.9990 0 + 4008 PROI 79 GLY N NH1 -0.470000 14.0070 0 + 4009 PROI 79 GLY HN H 0.310000 1.00800 0 + 4010 PROI 79 GLY CA CT2 -0.200000E-01 12.0110 0 + 4011 PROI 79 GLY HA1 HB2 0.900000E-01 1.00800 0 + 4012 PROI 79 GLY HA2 HB2 0.900000E-01 1.00800 0 + 4013 PROI 79 GLY C C 0.510000 12.0110 0 + 4014 PROI 79 GLY O O -0.510000 15.9990 0 + 4015 PROI 80 ASP N NH1 -0.470000 14.0070 0 + 4016 PROI 80 ASP HN H 0.310000 1.00800 0 + 4017 PROI 80 ASP CA CT1 0.700000E-01 12.0110 0 + 4018 PROI 80 ASP HA HB1 0.900000E-01 1.00800 0 + 4019 PROI 80 ASP CB CT2A -0.280000 12.0110 0 + 4020 PROI 80 ASP HB1 HA2 0.900000E-01 1.00800 0 + 4021 PROI 80 ASP HB2 HA2 0.900000E-01 1.00800 0 + 4022 PROI 80 ASP CG CC 0.620000 12.0110 0 + 4023 PROI 80 ASP OD1 OC -0.760000 15.9990 0 + 4024 PROI 80 ASP OD2 OC -0.760000 15.9990 0 + 4025 PROI 80 ASP C C 0.510000 12.0110 0 + 4026 PROI 80 ASP O O -0.510000 15.9990 0 + 4027 PROI 81 LEU N NH1 -0.470000 14.0070 0 + 4028 PROI 81 LEU HN H 0.310000 1.00800 0 + 4029 PROI 81 LEU CA CT1 0.700000E-01 12.0110 0 + 4030 PROI 81 LEU HA HB1 0.900000E-01 1.00800 0 + 4031 PROI 81 LEU CB CT2 -0.180000 12.0110 0 + 4032 PROI 81 LEU HB1 HA2 0.900000E-01 1.00800 0 + 4033 PROI 81 LEU HB2 HA2 0.900000E-01 1.00800 0 + 4034 PROI 81 LEU CG CT1 -0.900000E-01 12.0110 0 + 4035 PROI 81 LEU HG HA1 0.900000E-01 1.00800 0 + 4036 PROI 81 LEU CD1 CT3 -0.270000 12.0110 0 + 4037 PROI 81 LEU HD11 HA3 0.900000E-01 1.00800 0 + 4038 PROI 81 LEU HD12 HA3 0.900000E-01 1.00800 0 + 4039 PROI 81 LEU HD13 HA3 0.900000E-01 1.00800 0 + 4040 PROI 81 LEU CD2 CT3 -0.270000 12.0110 0 + 4041 PROI 81 LEU HD21 HA3 0.900000E-01 1.00800 0 + 4042 PROI 81 LEU HD22 HA3 0.900000E-01 1.00800 0 + 4043 PROI 81 LEU HD23 HA3 0.900000E-01 1.00800 0 + 4044 PROI 81 LEU C C 0.510000 12.0110 0 + 4045 PROI 81 LEU O O -0.510000 15.9990 0 + 4046 PROI 82 TYR N NH1 -0.470000 14.0070 0 + 4047 PROI 82 TYR HN H 0.310000 1.00800 0 + 4048 PROI 82 TYR CA CT1 0.700000E-01 12.0110 0 + 4049 PROI 82 TYR HA HB1 0.900000E-01 1.00800 0 + 4050 PROI 82 TYR CB CT2 -0.180000 12.0110 0 + 4051 PROI 82 TYR HB1 HA2 0.900000E-01 1.00800 0 + 4052 PROI 82 TYR HB2 HA2 0.900000E-01 1.00800 0 + 4053 PROI 82 TYR CG CA 0.00000 12.0110 0 + 4054 PROI 82 TYR CD1 CA -0.115000 12.0110 0 + 4055 PROI 82 TYR HD1 HP 0.115000 1.00800 0 + 4056 PROI 82 TYR CE1 CA -0.115000 12.0110 0 + 4057 PROI 82 TYR HE1 HP 0.115000 1.00800 0 + 4058 PROI 82 TYR CZ CA 0.110000 12.0110 0 + 4059 PROI 82 TYR OH OH1 -0.540000 15.9990 0 + 4060 PROI 82 TYR HH H 0.430000 1.00800 0 + 4061 PROI 82 TYR CD2 CA -0.115000 12.0110 0 + 4062 PROI 82 TYR HD2 HP 0.115000 1.00800 0 + 4063 PROI 82 TYR CE2 CA -0.115000 12.0110 0 + 4064 PROI 82 TYR HE2 HP 0.115000 1.00800 0 + 4065 PROI 82 TYR C C 0.510000 12.0110 0 + 4066 PROI 82 TYR O O -0.510000 15.9990 0 + 4067 PROI 83 PRO N N -0.290000 14.0070 0 + 4068 PROI 83 PRO CD CP3 0.00000 12.0110 0 + 4069 PROI 83 PRO HD1 HA2 0.900000E-01 1.00800 0 + 4070 PROI 83 PRO HD2 HA2 0.900000E-01 1.00800 0 + 4071 PROI 83 PRO CA CP1 0.200000E-01 12.0110 0 + 4072 PROI 83 PRO HA HB1 0.900000E-01 1.00800 0 + 4073 PROI 83 PRO CB CP2 -0.180000 12.0110 0 + 4074 PROI 83 PRO HB1 HA2 0.900000E-01 1.00800 0 + 4075 PROI 83 PRO HB2 HA2 0.900000E-01 1.00800 0 + 4076 PROI 83 PRO CG CP2 -0.180000 12.0110 0 + 4077 PROI 83 PRO HG1 HA2 0.900000E-01 1.00800 0 + 4078 PROI 83 PRO HG2 HA2 0.900000E-01 1.00800 0 + 4079 PROI 83 PRO C C 0.510000 12.0110 0 + 4080 PROI 83 PRO O O -0.510000 15.9990 0 + 4081 PROI 84 VAL N NH1 -0.470000 14.0070 0 + 4082 PROI 84 VAL HN H 0.310000 1.00800 0 + 4083 PROI 84 VAL CA CT1 0.700000E-01 12.0110 0 + 4084 PROI 84 VAL HA HB1 0.900000E-01 1.00800 0 + 4085 PROI 84 VAL CB CT1 -0.900000E-01 12.0110 0 + 4086 PROI 84 VAL HB HA1 0.900000E-01 1.00800 0 + 4087 PROI 84 VAL CG1 CT3 -0.270000 12.0110 0 + 4088 PROI 84 VAL HG11 HA3 0.900000E-01 1.00800 0 + 4089 PROI 84 VAL HG12 HA3 0.900000E-01 1.00800 0 + 4090 PROI 84 VAL HG13 HA3 0.900000E-01 1.00800 0 + 4091 PROI 84 VAL CG2 CT3 -0.270000 12.0110 0 + 4092 PROI 84 VAL HG21 HA3 0.900000E-01 1.00800 0 + 4093 PROI 84 VAL HG22 HA3 0.900000E-01 1.00800 0 + 4094 PROI 84 VAL HG23 HA3 0.900000E-01 1.00800 0 + 4095 PROI 84 VAL C C 0.510000 12.0110 0 + 4096 PROI 84 VAL O O -0.510000 15.9990 0 + 4097 PROI 85 THR N NH1 -0.470000 14.0070 0 + 4098 PROI 85 THR HN H 0.310000 1.00800 0 + 4099 PROI 85 THR CA CT1 0.700000E-01 12.0110 0 + 4100 PROI 85 THR HA HB1 0.900000E-01 1.00800 0 + 4101 PROI 85 THR CB CT1 0.140000 12.0110 0 + 4102 PROI 85 THR HB HA1 0.900000E-01 1.00800 0 + 4103 PROI 85 THR OG1 OH1 -0.660000 15.9990 0 + 4104 PROI 85 THR HG1 H 0.430000 1.00800 0 + 4105 PROI 85 THR CG2 CT3 -0.270000 12.0110 0 + 4106 PROI 85 THR HG21 HA3 0.900000E-01 1.00800 0 + 4107 PROI 85 THR HG22 HA3 0.900000E-01 1.00800 0 + 4108 PROI 85 THR HG23 HA3 0.900000E-01 1.00800 0 + 4109 PROI 85 THR C C 0.510000 12.0110 0 + 4110 PROI 85 THR O O -0.510000 15.9990 0 + 4111 PROI 86 LEU N NH1 -0.470000 14.0070 0 + 4112 PROI 86 LEU HN H 0.310000 1.00800 0 + 4113 PROI 86 LEU CA CT1 0.700000E-01 12.0110 0 + 4114 PROI 86 LEU HA HB1 0.900000E-01 1.00800 0 + 4115 PROI 86 LEU CB CT2 -0.180000 12.0110 0 + 4116 PROI 86 LEU HB1 HA2 0.900000E-01 1.00800 0 + 4117 PROI 86 LEU HB2 HA2 0.900000E-01 1.00800 0 + 4118 PROI 86 LEU CG CT1 -0.900000E-01 12.0110 0 + 4119 PROI 86 LEU HG HA1 0.900000E-01 1.00800 0 + 4120 PROI 86 LEU CD1 CT3 -0.270000 12.0110 0 + 4121 PROI 86 LEU HD11 HA3 0.900000E-01 1.00800 0 + 4122 PROI 86 LEU HD12 HA3 0.900000E-01 1.00800 0 + 4123 PROI 86 LEU HD13 HA3 0.900000E-01 1.00800 0 + 4124 PROI 86 LEU CD2 CT3 -0.270000 12.0110 0 + 4125 PROI 86 LEU HD21 HA3 0.900000E-01 1.00800 0 + 4126 PROI 86 LEU HD22 HA3 0.900000E-01 1.00800 0 + 4127 PROI 86 LEU HD23 HA3 0.900000E-01 1.00800 0 + 4128 PROI 86 LEU C C 0.510000 12.0110 0 + 4129 PROI 86 LEU O O -0.510000 15.9990 0 + 4130 PROI 87 TRP N NH1 -0.470000 14.0070 0 + 4131 PROI 87 TRP HN H 0.310000 1.00800 0 + 4132 PROI 87 TRP CA CT1 0.700000E-01 12.0110 0 + 4133 PROI 87 TRP HA HB1 0.900000E-01 1.00800 0 + 4134 PROI 87 TRP CB CT2 -0.180000 12.0110 0 + 4135 PROI 87 TRP HB1 HA2 0.900000E-01 1.00800 0 + 4136 PROI 87 TRP HB2 HA2 0.900000E-01 1.00800 0 + 4137 PROI 87 TRP CG CY -0.300000E-01 12.0110 0 + 4138 PROI 87 TRP CD1 CA -0.150000 12.0110 0 + 4139 PROI 87 TRP HD1 HP 0.220000 1.00800 0 + 4140 PROI 87 TRP NE1 NY -0.510000 14.0070 0 + 4141 PROI 87 TRP HE1 H 0.370000 1.00800 0 + 4142 PROI 87 TRP CE2 CPT 0.240000 12.0110 0 + 4143 PROI 87 TRP CD2 CPT 0.110000 12.0110 0 + 4144 PROI 87 TRP CE3 CAI -0.250000 12.0110 0 + 4145 PROI 87 TRP HE3 HP 0.170000 1.00800 0 + 4146 PROI 87 TRP CZ3 CA -0.200000 12.0110 0 + 4147 PROI 87 TRP HZ3 HP 0.140000 1.00800 0 + 4148 PROI 87 TRP CZ2 CAI -0.270000 12.0110 0 + 4149 PROI 87 TRP HZ2 HP 0.160000 1.00800 0 + 4150 PROI 87 TRP CH2 CA -0.140000 12.0110 0 + 4151 PROI 87 TRP HH2 HP 0.140000 1.00800 0 + 4152 PROI 87 TRP C C 0.510000 12.0110 0 + 4153 PROI 87 TRP O O -0.510000 15.9990 0 + 4154 PROI 88 GLY N NH1 -0.470000 14.0070 0 + 4155 PROI 88 GLY HN H 0.310000 1.00800 0 + 4156 PROI 88 GLY CA CT2 -0.200000E-01 12.0110 0 + 4157 PROI 88 GLY HA1 HB2 0.900000E-01 1.00800 0 + 4158 PROI 88 GLY HA2 HB2 0.900000E-01 1.00800 0 + 4159 PROI 88 GLY C C 0.510000 12.0110 0 + 4160 PROI 88 GLY O O -0.510000 15.9990 0 + 4161 PROI 89 ARG N NH1 -0.470000 14.0070 0 + 4162 PROI 89 ARG HN H 0.310000 1.00800 0 + 4163 PROI 89 ARG CA CT1 0.700000E-01 12.0110 0 + 4164 PROI 89 ARG HA HB1 0.900000E-01 1.00800 0 + 4165 PROI 89 ARG CB CT2 -0.180000 12.0110 0 + 4166 PROI 89 ARG HB1 HA2 0.900000E-01 1.00800 0 + 4167 PROI 89 ARG HB2 HA2 0.900000E-01 1.00800 0 + 4168 PROI 89 ARG CG CT2 -0.180000 12.0110 0 + 4169 PROI 89 ARG HG1 HA2 0.900000E-01 1.00800 0 + 4170 PROI 89 ARG HG2 HA2 0.900000E-01 1.00800 0 + 4171 PROI 89 ARG CD CT2 0.200000 12.0110 0 + 4172 PROI 89 ARG HD1 HA2 0.900000E-01 1.00800 0 + 4173 PROI 89 ARG HD2 HA2 0.900000E-01 1.00800 0 + 4174 PROI 89 ARG NE NC2 -0.700000 14.0070 0 + 4175 PROI 89 ARG HE HC 0.440000 1.00800 0 + 4176 PROI 89 ARG CZ C 0.640000 12.0110 0 + 4177 PROI 89 ARG NH1 NC2 -0.800000 14.0070 0 + 4178 PROI 89 ARG HH11 HC 0.460000 1.00800 0 + 4179 PROI 89 ARG HH12 HC 0.460000 1.00800 0 + 4180 PROI 89 ARG NH2 NC2 -0.800000 14.0070 0 + 4181 PROI 89 ARG HH21 HC 0.460000 1.00800 0 + 4182 PROI 89 ARG HH22 HC 0.460000 1.00800 0 + 4183 PROI 89 ARG C C 0.510000 12.0110 0 + 4184 PROI 89 ARG O O -0.510000 15.9990 0 + 4185 PROI 90 CYS N NH1 -0.470000 14.0070 0 + 4186 PROI 90 CYS HN H 0.310000 1.00800 0 + 4187 PROI 90 CYS CA CT1 0.700000E-01 12.0110 0 + 4188 PROI 90 CYS HA HB1 0.900000E-01 1.00800 0 + 4189 PROI 90 CYS CB CT2 -0.110000 12.0110 0 + 4190 PROI 90 CYS HB1 HA2 0.900000E-01 1.00800 0 + 4191 PROI 90 CYS HB2 HA2 0.900000E-01 1.00800 0 + 4192 PROI 90 CYS SG S -0.230000 32.0600 0 + 4193 PROI 90 CYS HG1 HS 0.160000 1.00800 0 + 4194 PROI 90 CYS C C 0.510000 12.0110 0 + 4195 PROI 90 CYS O O -0.510000 15.9990 0 + 4196 PROI 91 VAL N NH1 -0.470000 14.0070 0 + 4197 PROI 91 VAL HN H 0.310000 1.00800 0 + 4198 PROI 91 VAL CA CT1 0.700000E-01 12.0110 0 + 4199 PROI 91 VAL HA HB1 0.900000E-01 1.00800 0 + 4200 PROI 91 VAL CB CT1 -0.900000E-01 12.0110 0 + 4201 PROI 91 VAL HB HA1 0.900000E-01 1.00800 0 + 4202 PROI 91 VAL CG1 CT3 -0.270000 12.0110 0 + 4203 PROI 91 VAL HG11 HA3 0.900000E-01 1.00800 0 + 4204 PROI 91 VAL HG12 HA3 0.900000E-01 1.00800 0 + 4205 PROI 91 VAL HG13 HA3 0.900000E-01 1.00800 0 + 4206 PROI 91 VAL CG2 CT3 -0.270000 12.0110 0 + 4207 PROI 91 VAL HG21 HA3 0.900000E-01 1.00800 0 + 4208 PROI 91 VAL HG22 HA3 0.900000E-01 1.00800 0 + 4209 PROI 91 VAL HG23 HA3 0.900000E-01 1.00800 0 + 4210 PROI 91 VAL C C 0.510000 12.0110 0 + 4211 PROI 91 VAL O O -0.510000 15.9990 0 + 4212 PROI 92 ALA N NH1 -0.470000 14.0070 0 + 4213 PROI 92 ALA HN H 0.310000 1.00800 0 + 4214 PROI 92 ALA CA CT1 0.700000E-01 12.0110 0 + 4215 PROI 92 ALA HA HB1 0.900000E-01 1.00800 0 + 4216 PROI 92 ALA CB CT3 -0.270000 12.0110 0 + 4217 PROI 92 ALA HB1 HA3 0.900000E-01 1.00800 0 + 4218 PROI 92 ALA HB2 HA3 0.900000E-01 1.00800 0 + 4219 PROI 92 ALA HB3 HA3 0.900000E-01 1.00800 0 + 4220 PROI 92 ALA C C 0.510000 12.0110 0 + 4221 PROI 92 ALA O O -0.510000 15.9990 0 + 4222 PROI 93 VAL N NH1 -0.470000 14.0070 0 + 4223 PROI 93 VAL HN H 0.310000 1.00800 0 + 4224 PROI 93 VAL CA CT1 0.700000E-01 12.0110 0 + 4225 PROI 93 VAL HA HB1 0.900000E-01 1.00800 0 + 4226 PROI 93 VAL CB CT1 -0.900000E-01 12.0110 0 + 4227 PROI 93 VAL HB HA1 0.900000E-01 1.00800 0 + 4228 PROI 93 VAL CG1 CT3 -0.270000 12.0110 0 + 4229 PROI 93 VAL HG11 HA3 0.900000E-01 1.00800 0 + 4230 PROI 93 VAL HG12 HA3 0.900000E-01 1.00800 0 + 4231 PROI 93 VAL HG13 HA3 0.900000E-01 1.00800 0 + 4232 PROI 93 VAL CG2 CT3 -0.270000 12.0110 0 + 4233 PROI 93 VAL HG21 HA3 0.900000E-01 1.00800 0 + 4234 PROI 93 VAL HG22 HA3 0.900000E-01 1.00800 0 + 4235 PROI 93 VAL HG23 HA3 0.900000E-01 1.00800 0 + 4236 PROI 93 VAL C C 0.510000 12.0110 0 + 4237 PROI 93 VAL O O -0.510000 15.9990 0 + 4238 PROI 94 VAL N NH1 -0.470000 14.0070 0 + 4239 PROI 94 VAL HN H 0.310000 1.00800 0 + 4240 PROI 94 VAL CA CT1 0.700000E-01 12.0110 0 + 4241 PROI 94 VAL HA HB1 0.900000E-01 1.00800 0 + 4242 PROI 94 VAL CB CT1 -0.900000E-01 12.0110 0 + 4243 PROI 94 VAL HB HA1 0.900000E-01 1.00800 0 + 4244 PROI 94 VAL CG1 CT3 -0.270000 12.0110 0 + 4245 PROI 94 VAL HG11 HA3 0.900000E-01 1.00800 0 + 4246 PROI 94 VAL HG12 HA3 0.900000E-01 1.00800 0 + 4247 PROI 94 VAL HG13 HA3 0.900000E-01 1.00800 0 + 4248 PROI 94 VAL CG2 CT3 -0.270000 12.0110 0 + 4249 PROI 94 VAL HG21 HA3 0.900000E-01 1.00800 0 + 4250 PROI 94 VAL HG22 HA3 0.900000E-01 1.00800 0 + 4251 PROI 94 VAL HG23 HA3 0.900000E-01 1.00800 0 + 4252 PROI 94 VAL C C 0.510000 12.0110 0 + 4253 PROI 94 VAL O O -0.510000 15.9990 0 + 4254 PROI 95 VAL N NH1 -0.470000 14.0070 0 + 4255 PROI 95 VAL HN H 0.310000 1.00800 0 + 4256 PROI 95 VAL CA CT1 0.700000E-01 12.0110 0 + 4257 PROI 95 VAL HA HB1 0.900000E-01 1.00800 0 + 4258 PROI 95 VAL CB CT1 -0.900000E-01 12.0110 0 + 4259 PROI 95 VAL HB HA1 0.900000E-01 1.00800 0 + 4260 PROI 95 VAL CG1 CT3 -0.270000 12.0110 0 + 4261 PROI 95 VAL HG11 HA3 0.900000E-01 1.00800 0 + 4262 PROI 95 VAL HG12 HA3 0.900000E-01 1.00800 0 + 4263 PROI 95 VAL HG13 HA3 0.900000E-01 1.00800 0 + 4264 PROI 95 VAL CG2 CT3 -0.270000 12.0110 0 + 4265 PROI 95 VAL HG21 HA3 0.900000E-01 1.00800 0 + 4266 PROI 95 VAL HG22 HA3 0.900000E-01 1.00800 0 + 4267 PROI 95 VAL HG23 HA3 0.900000E-01 1.00800 0 + 4268 PROI 95 VAL C C 0.510000 12.0110 0 + 4269 PROI 95 VAL O O -0.510000 15.9990 0 + 4270 PROI 96 MET N NH1 -0.470000 14.0070 0 + 4271 PROI 96 MET HN H 0.310000 1.00800 0 + 4272 PROI 96 MET CA CT1 0.700000E-01 12.0110 0 + 4273 PROI 96 MET HA HB1 0.900000E-01 1.00800 0 + 4274 PROI 96 MET CB CT2 -0.180000 12.0110 0 + 4275 PROI 96 MET HB1 HA2 0.900000E-01 1.00800 0 + 4276 PROI 96 MET HB2 HA2 0.900000E-01 1.00800 0 + 4277 PROI 96 MET CG CT2 -0.140000 12.0110 0 + 4278 PROI 96 MET HG1 HA2 0.900000E-01 1.00800 0 + 4279 PROI 96 MET HG2 HA2 0.900000E-01 1.00800 0 + 4280 PROI 96 MET SD S -0.900000E-01 32.0600 0 + 4281 PROI 96 MET CE CT3 -0.220000 12.0110 0 + 4282 PROI 96 MET HE1 HA3 0.900000E-01 1.00800 0 + 4283 PROI 96 MET HE2 HA3 0.900000E-01 1.00800 0 + 4284 PROI 96 MET HE3 HA3 0.900000E-01 1.00800 0 + 4285 PROI 96 MET C C 0.510000 12.0110 0 + 4286 PROI 96 MET O O -0.510000 15.9990 0 + 4287 PROI 97 VAL N NH1 -0.470000 14.0070 0 + 4288 PROI 97 VAL HN H 0.310000 1.00800 0 + 4289 PROI 97 VAL CA CT1 0.700000E-01 12.0110 0 + 4290 PROI 97 VAL HA HB1 0.900000E-01 1.00800 0 + 4291 PROI 97 VAL CB CT1 -0.900000E-01 12.0110 0 + 4292 PROI 97 VAL HB HA1 0.900000E-01 1.00800 0 + 4293 PROI 97 VAL CG1 CT3 -0.270000 12.0110 0 + 4294 PROI 97 VAL HG11 HA3 0.900000E-01 1.00800 0 + 4295 PROI 97 VAL HG12 HA3 0.900000E-01 1.00800 0 + 4296 PROI 97 VAL HG13 HA3 0.900000E-01 1.00800 0 + 4297 PROI 97 VAL CG2 CT3 -0.270000 12.0110 0 + 4298 PROI 97 VAL HG21 HA3 0.900000E-01 1.00800 0 + 4299 PROI 97 VAL HG22 HA3 0.900000E-01 1.00800 0 + 4300 PROI 97 VAL HG23 HA3 0.900000E-01 1.00800 0 + 4301 PROI 97 VAL C C 0.510000 12.0110 0 + 4302 PROI 97 VAL O O -0.510000 15.9990 0 + 4303 PROI 98 ALA N NH1 -0.470000 14.0070 0 + 4304 PROI 98 ALA HN H 0.310000 1.00800 0 + 4305 PROI 98 ALA CA CT1 0.700000E-01 12.0110 0 + 4306 PROI 98 ALA HA HB1 0.900000E-01 1.00800 0 + 4307 PROI 98 ALA CB CT3 -0.270000 12.0110 0 + 4308 PROI 98 ALA HB1 HA3 0.900000E-01 1.00800 0 + 4309 PROI 98 ALA HB2 HA3 0.900000E-01 1.00800 0 + 4310 PROI 98 ALA HB3 HA3 0.900000E-01 1.00800 0 + 4311 PROI 98 ALA C C 0.510000 12.0110 0 + 4312 PROI 98 ALA O O -0.510000 15.9990 0 + 4313 PROI 99 GLY N NH1 -0.470000 14.0070 0 + 4314 PROI 99 GLY HN H 0.310000 1.00800 0 + 4315 PROI 99 GLY CA CT2 -0.200000E-01 12.0110 0 + 4316 PROI 99 GLY HA1 HB2 0.900000E-01 1.00800 0 + 4317 PROI 99 GLY HA2 HB2 0.900000E-01 1.00800 0 + 4318 PROI 99 GLY C C 0.510000 12.0110 0 + 4319 PROI 99 GLY O O -0.510000 15.9990 0 + 4320 PROI 100 ILE N NH1 -0.470000 14.0070 0 + 4321 PROI 100 ILE HN H 0.310000 1.00800 0 + 4322 PROI 100 ILE CA CT1 0.700000E-01 12.0110 0 + 4323 PROI 100 ILE HA HB1 0.900000E-01 1.00800 0 + 4324 PROI 100 ILE CB CT1 -0.900000E-01 12.0110 0 + 4325 PROI 100 ILE HB HA1 0.900000E-01 1.00800 0 + 4326 PROI 100 ILE CG2 CT3 -0.270000 12.0110 0 + 4327 PROI 100 ILE HG21 HA3 0.900000E-01 1.00800 0 + 4328 PROI 100 ILE HG22 HA3 0.900000E-01 1.00800 0 + 4329 PROI 100 ILE HG23 HA3 0.900000E-01 1.00800 0 + 4330 PROI 100 ILE CG1 CT2 -0.180000 12.0110 0 + 4331 PROI 100 ILE HG11 HA2 0.900000E-01 1.00800 0 + 4332 PROI 100 ILE HG12 HA2 0.900000E-01 1.00800 0 + 4333 PROI 100 ILE CD CT3 -0.270000 12.0110 0 + 4334 PROI 100 ILE HD1 HA3 0.900000E-01 1.00800 0 + 4335 PROI 100 ILE HD2 HA3 0.900000E-01 1.00800 0 + 4336 PROI 100 ILE HD3 HA3 0.900000E-01 1.00800 0 + 4337 PROI 100 ILE C C 0.510000 12.0110 0 + 4338 PROI 100 ILE O O -0.510000 15.9990 0 + 4339 PROI 101 THR N NH1 -0.470000 14.0070 0 + 4340 PROI 101 THR HN H 0.310000 1.00800 0 + 4341 PROI 101 THR CA CT1 0.700000E-01 12.0110 0 + 4342 PROI 101 THR HA HB1 0.900000E-01 1.00800 0 + 4343 PROI 101 THR CB CT1 0.140000 12.0110 0 + 4344 PROI 101 THR HB HA1 0.900000E-01 1.00800 0 + 4345 PROI 101 THR OG1 OH1 -0.660000 15.9990 0 + 4346 PROI 101 THR HG1 H 0.430000 1.00800 0 + 4347 PROI 101 THR CG2 CT3 -0.270000 12.0110 0 + 4348 PROI 101 THR HG21 HA3 0.900000E-01 1.00800 0 + 4349 PROI 101 THR HG22 HA3 0.900000E-01 1.00800 0 + 4350 PROI 101 THR HG23 HA3 0.900000E-01 1.00800 0 + 4351 PROI 101 THR C C 0.510000 12.0110 0 + 4352 PROI 101 THR O O -0.510000 15.9990 0 + 4353 PROI 102 SER N NH1 -0.470000 14.0070 0 + 4354 PROI 102 SER HN H 0.310000 1.00800 0 + 4355 PROI 102 SER CA CT1 0.700000E-01 12.0110 0 + 4356 PROI 102 SER HA HB1 0.900000E-01 1.00800 0 + 4357 PROI 102 SER CB CT2 0.500000E-01 12.0110 0 + 4358 PROI 102 SER HB1 HA2 0.900000E-01 1.00800 0 + 4359 PROI 102 SER HB2 HA2 0.900000E-01 1.00800 0 + 4360 PROI 102 SER OG OH1 -0.660000 15.9990 0 + 4361 PROI 102 SER HG1 H 0.430000 1.00800 0 + 4362 PROI 102 SER C C 0.510000 12.0110 0 + 4363 PROI 102 SER O O -0.510000 15.9990 0 + 4364 PROI 103 PHE N NH1 -0.470000 14.0070 0 + 4365 PROI 103 PHE HN H 0.310000 1.00800 0 + 4366 PROI 103 PHE CA CT1 0.700000E-01 12.0110 0 + 4367 PROI 103 PHE HA HB1 0.900000E-01 1.00800 0 + 4368 PROI 103 PHE CB CT2 -0.180000 12.0110 0 + 4369 PROI 103 PHE HB1 HA2 0.900000E-01 1.00800 0 + 4370 PROI 103 PHE HB2 HA2 0.900000E-01 1.00800 0 + 4371 PROI 103 PHE CG CA 0.00000 12.0110 0 + 4372 PROI 103 PHE CD1 CA -0.115000 12.0110 0 + 4373 PROI 103 PHE HD1 HP 0.115000 1.00800 0 + 4374 PROI 103 PHE CE1 CA -0.115000 12.0110 0 + 4375 PROI 103 PHE HE1 HP 0.115000 1.00800 0 + 4376 PROI 103 PHE CZ CA -0.115000 12.0110 0 + 4377 PROI 103 PHE HZ HP 0.115000 1.00800 0 + 4378 PROI 103 PHE CD2 CA -0.115000 12.0110 0 + 4379 PROI 103 PHE HD2 HP 0.115000 1.00800 0 + 4380 PROI 103 PHE CE2 CA -0.115000 12.0110 0 + 4381 PROI 103 PHE HE2 HP 0.115000 1.00800 0 + 4382 PROI 103 PHE C C 0.510000 12.0110 0 + 4383 PROI 103 PHE O O -0.510000 15.9990 0 + 4384 PROI 104 GLY N NH1 -0.470000 14.0070 0 + 4385 PROI 104 GLY HN H 0.310000 1.00800 0 + 4386 PROI 104 GLY CA CT2 -0.200000E-01 12.0110 0 + 4387 PROI 104 GLY HA1 HB2 0.900000E-01 1.00800 0 + 4388 PROI 104 GLY HA2 HB2 0.900000E-01 1.00800 0 + 4389 PROI 104 GLY C C 0.510000 12.0110 0 + 4390 PROI 104 GLY O O -0.510000 15.9990 0 + 4391 PROI 105 LEU N NH1 -0.470000 14.0070 0 + 4392 PROI 105 LEU HN H 0.310000 1.00800 0 + 4393 PROI 105 LEU CA CT1 0.700000E-01 12.0110 0 + 4394 PROI 105 LEU HA HB1 0.900000E-01 1.00800 0 + 4395 PROI 105 LEU CB CT2 -0.180000 12.0110 0 + 4396 PROI 105 LEU HB1 HA2 0.900000E-01 1.00800 0 + 4397 PROI 105 LEU HB2 HA2 0.900000E-01 1.00800 0 + 4398 PROI 105 LEU CG CT1 -0.900000E-01 12.0110 0 + 4399 PROI 105 LEU HG HA1 0.900000E-01 1.00800 0 + 4400 PROI 105 LEU CD1 CT3 -0.270000 12.0110 0 + 4401 PROI 105 LEU HD11 HA3 0.900000E-01 1.00800 0 + 4402 PROI 105 LEU HD12 HA3 0.900000E-01 1.00800 0 + 4403 PROI 105 LEU HD13 HA3 0.900000E-01 1.00800 0 + 4404 PROI 105 LEU CD2 CT3 -0.270000 12.0110 0 + 4405 PROI 105 LEU HD21 HA3 0.900000E-01 1.00800 0 + 4406 PROI 105 LEU HD22 HA3 0.900000E-01 1.00800 0 + 4407 PROI 105 LEU HD23 HA3 0.900000E-01 1.00800 0 + 4408 PROI 105 LEU C C 0.510000 12.0110 0 + 4409 PROI 105 LEU O O -0.510000 15.9990 0 + 4410 PROI 106 VAL N NH1 -0.470000 14.0070 0 + 4411 PROI 106 VAL HN H 0.310000 1.00800 0 + 4412 PROI 106 VAL CA CT1 0.700000E-01 12.0110 0 + 4413 PROI 106 VAL HA HB1 0.900000E-01 1.00800 0 + 4414 PROI 106 VAL CB CT1 -0.900000E-01 12.0110 0 + 4415 PROI 106 VAL HB HA1 0.900000E-01 1.00800 0 + 4416 PROI 106 VAL CG1 CT3 -0.270000 12.0110 0 + 4417 PROI 106 VAL HG11 HA3 0.900000E-01 1.00800 0 + 4418 PROI 106 VAL HG12 HA3 0.900000E-01 1.00800 0 + 4419 PROI 106 VAL HG13 HA3 0.900000E-01 1.00800 0 + 4420 PROI 106 VAL CG2 CT3 -0.270000 12.0110 0 + 4421 PROI 106 VAL HG21 HA3 0.900000E-01 1.00800 0 + 4422 PROI 106 VAL HG22 HA3 0.900000E-01 1.00800 0 + 4423 PROI 106 VAL HG23 HA3 0.900000E-01 1.00800 0 + 4424 PROI 106 VAL C C 0.510000 12.0110 0 + 4425 PROI 106 VAL O O -0.510000 15.9990 0 + 4426 PROI 107 THR N NH1 -0.470000 14.0070 0 + 4427 PROI 107 THR HN H 0.310000 1.00800 0 + 4428 PROI 107 THR CA CT1 0.700000E-01 12.0110 0 + 4429 PROI 107 THR HA HB1 0.900000E-01 1.00800 0 + 4430 PROI 107 THR CB CT1 0.140000 12.0110 0 + 4431 PROI 107 THR HB HA1 0.900000E-01 1.00800 0 + 4432 PROI 107 THR OG1 OH1 -0.660000 15.9990 0 + 4433 PROI 107 THR HG1 H 0.430000 1.00800 0 + 4434 PROI 107 THR CG2 CT3 -0.270000 12.0110 0 + 4435 PROI 107 THR HG21 HA3 0.900000E-01 1.00800 0 + 4436 PROI 107 THR HG22 HA3 0.900000E-01 1.00800 0 + 4437 PROI 107 THR HG23 HA3 0.900000E-01 1.00800 0 + 4438 PROI 107 THR C C 0.510000 12.0110 0 + 4439 PROI 107 THR O O -0.510000 15.9990 0 + 4440 PROI 108 ALA N NH1 -0.470000 14.0070 0 + 4441 PROI 108 ALA HN H 0.310000 1.00800 0 + 4442 PROI 108 ALA CA CT1 0.700000E-01 12.0110 0 + 4443 PROI 108 ALA HA HB1 0.900000E-01 1.00800 0 + 4444 PROI 108 ALA CB CT3 -0.270000 12.0110 0 + 4445 PROI 108 ALA HB1 HA3 0.900000E-01 1.00800 0 + 4446 PROI 108 ALA HB2 HA3 0.900000E-01 1.00800 0 + 4447 PROI 108 ALA HB3 HA3 0.900000E-01 1.00800 0 + 4448 PROI 108 ALA C C 0.510000 12.0110 0 + 4449 PROI 108 ALA O O -0.510000 15.9990 0 + 4450 PROI 109 ALA N NH1 -0.470000 14.0070 0 + 4451 PROI 109 ALA HN H 0.310000 1.00800 0 + 4452 PROI 109 ALA CA CT1 0.700000E-01 12.0110 0 + 4453 PROI 109 ALA HA HB1 0.900000E-01 1.00800 0 + 4454 PROI 109 ALA CB CT3 -0.270000 12.0110 0 + 4455 PROI 109 ALA HB1 HA3 0.900000E-01 1.00800 0 + 4456 PROI 109 ALA HB2 HA3 0.900000E-01 1.00800 0 + 4457 PROI 109 ALA HB3 HA3 0.900000E-01 1.00800 0 + 4458 PROI 109 ALA C C 0.510000 12.0110 0 + 4459 PROI 109 ALA O O -0.510000 15.9990 0 + 4460 PROI 110 LEU N NH1 -0.470000 14.0070 0 + 4461 PROI 110 LEU HN H 0.310000 1.00800 0 + 4462 PROI 110 LEU CA CT1 0.700000E-01 12.0110 0 + 4463 PROI 110 LEU HA HB1 0.900000E-01 1.00800 0 + 4464 PROI 110 LEU CB CT2 -0.180000 12.0110 0 + 4465 PROI 110 LEU HB1 HA2 0.900000E-01 1.00800 0 + 4466 PROI 110 LEU HB2 HA2 0.900000E-01 1.00800 0 + 4467 PROI 110 LEU CG CT1 -0.900000E-01 12.0110 0 + 4468 PROI 110 LEU HG HA1 0.900000E-01 1.00800 0 + 4469 PROI 110 LEU CD1 CT3 -0.270000 12.0110 0 + 4470 PROI 110 LEU HD11 HA3 0.900000E-01 1.00800 0 + 4471 PROI 110 LEU HD12 HA3 0.900000E-01 1.00800 0 + 4472 PROI 110 LEU HD13 HA3 0.900000E-01 1.00800 0 + 4473 PROI 110 LEU CD2 CT3 -0.270000 12.0110 0 + 4474 PROI 110 LEU HD21 HA3 0.900000E-01 1.00800 0 + 4475 PROI 110 LEU HD22 HA3 0.900000E-01 1.00800 0 + 4476 PROI 110 LEU HD23 HA3 0.900000E-01 1.00800 0 + 4477 PROI 110 LEU C C 0.510000 12.0110 0 + 4478 PROI 110 LEU O O -0.510000 15.9990 0 + 4479 PROI 111 ALA N NH1 -0.470000 14.0070 0 + 4480 PROI 111 ALA HN H 0.310000 1.00800 0 + 4481 PROI 111 ALA CA CT1 0.700000E-01 12.0110 0 + 4482 PROI 111 ALA HA HB1 0.900000E-01 1.00800 0 + 4483 PROI 111 ALA CB CT3 -0.270000 12.0110 0 + 4484 PROI 111 ALA HB1 HA3 0.900000E-01 1.00800 0 + 4485 PROI 111 ALA HB2 HA3 0.900000E-01 1.00800 0 + 4486 PROI 111 ALA HB3 HA3 0.900000E-01 1.00800 0 + 4487 PROI 111 ALA C C 0.510000 12.0110 0 + 4488 PROI 111 ALA O O -0.510000 15.9990 0 + 4489 PROI 112 THR N NH1 -0.470000 14.0070 0 + 4490 PROI 112 THR HN H 0.310000 1.00800 0 + 4491 PROI 112 THR CA CT1 0.700000E-01 12.0110 0 + 4492 PROI 112 THR HA HB1 0.900000E-01 1.00800 0 + 4493 PROI 112 THR CB CT1 0.140000 12.0110 0 + 4494 PROI 112 THR HB HA1 0.900000E-01 1.00800 0 + 4495 PROI 112 THR OG1 OH1 -0.660000 15.9990 0 + 4496 PROI 112 THR HG1 H 0.430000 1.00800 0 + 4497 PROI 112 THR CG2 CT3 -0.270000 12.0110 0 + 4498 PROI 112 THR HG21 HA3 0.900000E-01 1.00800 0 + 4499 PROI 112 THR HG22 HA3 0.900000E-01 1.00800 0 + 4500 PROI 112 THR HG23 HA3 0.900000E-01 1.00800 0 + 4501 PROI 112 THR C C 0.510000 12.0110 0 + 4502 PROI 112 THR O O -0.510000 15.9990 0 + 4503 PROI 113 TRP N NH1 -0.470000 14.0070 0 + 4504 PROI 113 TRP HN H 0.310000 1.00800 0 + 4505 PROI 113 TRP CA CT1 0.700000E-01 12.0110 0 + 4506 PROI 113 TRP HA HB1 0.900000E-01 1.00800 0 + 4507 PROI 113 TRP CB CT2 -0.180000 12.0110 0 + 4508 PROI 113 TRP HB1 HA2 0.900000E-01 1.00800 0 + 4509 PROI 113 TRP HB2 HA2 0.900000E-01 1.00800 0 + 4510 PROI 113 TRP CG CY -0.300000E-01 12.0110 0 + 4511 PROI 113 TRP CD1 CA -0.150000 12.0110 0 + 4512 PROI 113 TRP HD1 HP 0.220000 1.00800 0 + 4513 PROI 113 TRP NE1 NY -0.510000 14.0070 0 + 4514 PROI 113 TRP HE1 H 0.370000 1.00800 0 + 4515 PROI 113 TRP CE2 CPT 0.240000 12.0110 0 + 4516 PROI 113 TRP CD2 CPT 0.110000 12.0110 0 + 4517 PROI 113 TRP CE3 CAI -0.250000 12.0110 0 + 4518 PROI 113 TRP HE3 HP 0.170000 1.00800 0 + 4519 PROI 113 TRP CZ3 CA -0.200000 12.0110 0 + 4520 PROI 113 TRP HZ3 HP 0.140000 1.00800 0 + 4521 PROI 113 TRP CZ2 CAI -0.270000 12.0110 0 + 4522 PROI 113 TRP HZ2 HP 0.160000 1.00800 0 + 4523 PROI 113 TRP CH2 CA -0.140000 12.0110 0 + 4524 PROI 113 TRP HH2 HP 0.140000 1.00800 0 + 4525 PROI 113 TRP C C 0.510000 12.0110 0 + 4526 PROI 113 TRP O O -0.510000 15.9990 0 + 4527 PROI 114 PHE N NH1 -0.470000 14.0070 0 + 4528 PROI 114 PHE HN H 0.310000 1.00800 0 + 4529 PROI 114 PHE CA CT1 0.700000E-01 12.0110 0 + 4530 PROI 114 PHE HA HB1 0.900000E-01 1.00800 0 + 4531 PROI 114 PHE CB CT2 -0.180000 12.0110 0 + 4532 PROI 114 PHE HB1 HA2 0.900000E-01 1.00800 0 + 4533 PROI 114 PHE HB2 HA2 0.900000E-01 1.00800 0 + 4534 PROI 114 PHE CG CA 0.00000 12.0110 0 + 4535 PROI 114 PHE CD1 CA -0.115000 12.0110 0 + 4536 PROI 114 PHE HD1 HP 0.115000 1.00800 0 + 4537 PROI 114 PHE CE1 CA -0.115000 12.0110 0 + 4538 PROI 114 PHE HE1 HP 0.115000 1.00800 0 + 4539 PROI 114 PHE CZ CA -0.115000 12.0110 0 + 4540 PROI 114 PHE HZ HP 0.115000 1.00800 0 + 4541 PROI 114 PHE CD2 CA -0.115000 12.0110 0 + 4542 PROI 114 PHE HD2 HP 0.115000 1.00800 0 + 4543 PROI 114 PHE CE2 CA -0.115000 12.0110 0 + 4544 PROI 114 PHE HE2 HP 0.115000 1.00800 0 + 4545 PROI 114 PHE C C 0.510000 12.0110 0 + 4546 PROI 114 PHE O O -0.510000 15.9990 0 + 4547 PROI 115 VAL N NH1 -0.470000 14.0070 0 + 4548 PROI 115 VAL HN H 0.310000 1.00800 0 + 4549 PROI 115 VAL CA CT1 0.700000E-01 12.0110 0 + 4550 PROI 115 VAL HA HB1 0.900000E-01 1.00800 0 + 4551 PROI 115 VAL CB CT1 -0.900000E-01 12.0110 0 + 4552 PROI 115 VAL HB HA1 0.900000E-01 1.00800 0 + 4553 PROI 115 VAL CG1 CT3 -0.270000 12.0110 0 + 4554 PROI 115 VAL HG11 HA3 0.900000E-01 1.00800 0 + 4555 PROI 115 VAL HG12 HA3 0.900000E-01 1.00800 0 + 4556 PROI 115 VAL HG13 HA3 0.900000E-01 1.00800 0 + 4557 PROI 115 VAL CG2 CT3 -0.270000 12.0110 0 + 4558 PROI 115 VAL HG21 HA3 0.900000E-01 1.00800 0 + 4559 PROI 115 VAL HG22 HA3 0.900000E-01 1.00800 0 + 4560 PROI 115 VAL HG23 HA3 0.900000E-01 1.00800 0 + 4561 PROI 115 VAL C C 0.510000 12.0110 0 + 4562 PROI 115 VAL O O -0.510000 15.9990 0 + 4563 PROI 116 GLY N NH1 -0.470000 14.0070 0 + 4564 PROI 116 GLY HN H 0.310000 1.00800 0 + 4565 PROI 116 GLY CA CT2 -0.200000E-01 12.0110 0 + 4566 PROI 116 GLY HA1 HB2 0.900000E-01 1.00800 0 + 4567 PROI 116 GLY HA2 HB2 0.900000E-01 1.00800 0 + 4568 PROI 116 GLY C C 0.510000 12.0110 0 + 4569 PROI 116 GLY O O -0.510000 15.9990 0 + 4570 PROI 117 ARG N NH1 -0.470000 14.0070 0 + 4571 PROI 117 ARG HN H 0.310000 1.00800 0 + 4572 PROI 117 ARG CA CT1 0.700000E-01 12.0110 0 + 4573 PROI 117 ARG HA HB1 0.900000E-01 1.00800 0 + 4574 PROI 117 ARG CB CT2 -0.180000 12.0110 0 + 4575 PROI 117 ARG HB1 HA2 0.900000E-01 1.00800 0 + 4576 PROI 117 ARG HB2 HA2 0.900000E-01 1.00800 0 + 4577 PROI 117 ARG CG CT2 -0.180000 12.0110 0 + 4578 PROI 117 ARG HG1 HA2 0.900000E-01 1.00800 0 + 4579 PROI 117 ARG HG2 HA2 0.900000E-01 1.00800 0 + 4580 PROI 117 ARG CD CT2 0.200000 12.0110 0 + 4581 PROI 117 ARG HD1 HA2 0.900000E-01 1.00800 0 + 4582 PROI 117 ARG HD2 HA2 0.900000E-01 1.00800 0 + 4583 PROI 117 ARG NE NC2 -0.700000 14.0070 0 + 4584 PROI 117 ARG HE HC 0.440000 1.00800 0 + 4585 PROI 117 ARG CZ C 0.640000 12.0110 0 + 4586 PROI 117 ARG NH1 NC2 -0.800000 14.0070 0 + 4587 PROI 117 ARG HH11 HC 0.460000 1.00800 0 + 4588 PROI 117 ARG HH12 HC 0.460000 1.00800 0 + 4589 PROI 117 ARG NH2 NC2 -0.800000 14.0070 0 + 4590 PROI 117 ARG HH21 HC 0.460000 1.00800 0 + 4591 PROI 117 ARG HH22 HC 0.460000 1.00800 0 + 4592 PROI 117 ARG C C 0.510000 12.0110 0 + 4593 PROI 117 ARG O O -0.510000 15.9990 0 + 4594 PROI 118 GLU N NH1 -0.470000 14.0070 0 + 4595 PROI 118 GLU HN H 0.310000 1.00800 0 + 4596 PROI 118 GLU CA CT1 0.700000E-01 12.0110 0 + 4597 PROI 118 GLU HA HB1 0.900000E-01 1.00800 0 + 4598 PROI 118 GLU CB CT2A -0.180000 12.0110 0 + 4599 PROI 118 GLU HB1 HA2 0.900000E-01 1.00800 0 + 4600 PROI 118 GLU HB2 HA2 0.900000E-01 1.00800 0 + 4601 PROI 118 GLU CG CT2 -0.280000 12.0110 0 + 4602 PROI 118 GLU HG1 HA2 0.900000E-01 1.00800 0 + 4603 PROI 118 GLU HG2 HA2 0.900000E-01 1.00800 0 + 4604 PROI 118 GLU CD CC 0.620000 12.0110 0 + 4605 PROI 118 GLU OE1 OC -0.760000 15.9990 0 + 4606 PROI 118 GLU OE2 OC -0.760000 15.9990 0 + 4607 PROI 118 GLU C C 0.510000 12.0110 0 + 4608 PROI 118 GLU O O -0.510000 15.9990 0 + 4609 PROI 119 GLN N NH1 -0.470000 14.0070 0 + 4610 PROI 119 GLN HN H 0.310000 1.00800 0 + 4611 PROI 119 GLN CA CT1 0.700000E-01 12.0110 0 + 4612 PROI 119 GLN HA HB1 0.900000E-01 1.00800 0 + 4613 PROI 119 GLN CB CT2 -0.180000 12.0110 0 + 4614 PROI 119 GLN HB1 HA2 0.900000E-01 1.00800 0 + 4615 PROI 119 GLN HB2 HA2 0.900000E-01 1.00800 0 + 4616 PROI 119 GLN CG CT2 -0.180000 12.0110 0 + 4617 PROI 119 GLN HG1 HA2 0.900000E-01 1.00800 0 + 4618 PROI 119 GLN HG2 HA2 0.900000E-01 1.00800 0 + 4619 PROI 119 GLN CD CC 0.550000 12.0110 0 + 4620 PROI 119 GLN OE1 O -0.550000 15.9990 0 + 4621 PROI 119 GLN NE2 NH2 -0.620000 14.0070 0 + 4622 PROI 119 GLN HE21 H 0.320000 1.00800 0 + 4623 PROI 119 GLN HE22 H 0.300000 1.00800 0 + 4624 PROI 119 GLN C C 0.510000 12.0110 0 + 4625 PROI 119 GLN O O -0.510000 15.9990 0 + 4626 PROI 120 GLU N NH1 -0.470000 14.0070 0 + 4627 PROI 120 GLU HN H 0.310000 1.00800 0 + 4628 PROI 120 GLU CA CT1 0.700000E-01 12.0110 0 + 4629 PROI 120 GLU HA HB1 0.900000E-01 1.00800 0 + 4630 PROI 120 GLU CB CT2A -0.180000 12.0110 0 + 4631 PROI 120 GLU HB1 HA2 0.900000E-01 1.00800 0 + 4632 PROI 120 GLU HB2 HA2 0.900000E-01 1.00800 0 + 4633 PROI 120 GLU CG CT2 -0.280000 12.0110 0 + 4634 PROI 120 GLU HG1 HA2 0.900000E-01 1.00800 0 + 4635 PROI 120 GLU HG2 HA2 0.900000E-01 1.00800 0 + 4636 PROI 120 GLU CD CC 0.620000 12.0110 0 + 4637 PROI 120 GLU OE1 OC -0.760000 15.9990 0 + 4638 PROI 120 GLU OE2 OC -0.760000 15.9990 0 + 4639 PROI 120 GLU C C 0.510000 12.0110 0 + 4640 PROI 120 GLU O O -0.510000 15.9990 0 + 4641 PROI 121 ARG N NH1 -0.470000 14.0070 0 + 4642 PROI 121 ARG HN H 0.310000 1.00800 0 + 4643 PROI 121 ARG CA CT1 0.700000E-01 12.0110 0 + 4644 PROI 121 ARG HA HB1 0.900000E-01 1.00800 0 + 4645 PROI 121 ARG CB CT2 -0.180000 12.0110 0 + 4646 PROI 121 ARG HB1 HA2 0.900000E-01 1.00800 0 + 4647 PROI 121 ARG HB2 HA2 0.900000E-01 1.00800 0 + 4648 PROI 121 ARG CG CT2 -0.180000 12.0110 0 + 4649 PROI 121 ARG HG1 HA2 0.900000E-01 1.00800 0 + 4650 PROI 121 ARG HG2 HA2 0.900000E-01 1.00800 0 + 4651 PROI 121 ARG CD CT2 0.200000 12.0110 0 + 4652 PROI 121 ARG HD1 HA2 0.900000E-01 1.00800 0 + 4653 PROI 121 ARG HD2 HA2 0.900000E-01 1.00800 0 + 4654 PROI 121 ARG NE NC2 -0.700000 14.0070 0 + 4655 PROI 121 ARG HE HC 0.440000 1.00800 0 + 4656 PROI 121 ARG CZ C 0.640000 12.0110 0 + 4657 PROI 121 ARG NH1 NC2 -0.800000 14.0070 0 + 4658 PROI 121 ARG HH11 HC 0.460000 1.00800 0 + 4659 PROI 121 ARG HH12 HC 0.460000 1.00800 0 + 4660 PROI 121 ARG NH2 NC2 -0.800000 14.0070 0 + 4661 PROI 121 ARG HH21 HC 0.460000 1.00800 0 + 4662 PROI 121 ARG HH22 HC 0.460000 1.00800 0 + 4663 PROI 121 ARG C C 0.510000 12.0110 0 + 4664 PROI 121 ARG O O -0.510000 15.9990 0 + 4665 PROI 122 ARG N NH1 -0.470000 14.0070 0 + 4666 PROI 122 ARG HN H 0.310000 1.00800 0 + 4667 PROI 122 ARG CA CT1 0.700000E-01 12.0110 0 + 4668 PROI 122 ARG HA HB1 0.900000E-01 1.00800 0 + 4669 PROI 122 ARG CB CT2 -0.180000 12.0110 0 + 4670 PROI 122 ARG HB1 HA2 0.900000E-01 1.00800 0 + 4671 PROI 122 ARG HB2 HA2 0.900000E-01 1.00800 0 + 4672 PROI 122 ARG CG CT2 -0.180000 12.0110 0 + 4673 PROI 122 ARG HG1 HA2 0.900000E-01 1.00800 0 + 4674 PROI 122 ARG HG2 HA2 0.900000E-01 1.00800 0 + 4675 PROI 122 ARG CD CT2 0.200000 12.0110 0 + 4676 PROI 122 ARG HD1 HA2 0.900000E-01 1.00800 0 + 4677 PROI 122 ARG HD2 HA2 0.900000E-01 1.00800 0 + 4678 PROI 122 ARG NE NC2 -0.700000 14.0070 0 + 4679 PROI 122 ARG HE HC 0.440000 1.00800 0 + 4680 PROI 122 ARG CZ C 0.640000 12.0110 0 + 4681 PROI 122 ARG NH1 NC2 -0.800000 14.0070 0 + 4682 PROI 122 ARG HH11 HC 0.460000 1.00800 0 + 4683 PROI 122 ARG HH12 HC 0.460000 1.00800 0 + 4684 PROI 122 ARG NH2 NC2 -0.800000 14.0070 0 + 4685 PROI 122 ARG HH21 HC 0.460000 1.00800 0 + 4686 PROI 122 ARG HH22 HC 0.460000 1.00800 0 + 4687 PROI 122 ARG C C 0.510000 12.0110 0 + 4688 PROI 122 ARG O O -0.510000 15.9990 0 + 4689 PROI 123 GLY N NH1 -0.470000 14.0070 0 + 4690 PROI 123 GLY HN H 0.310000 1.00800 0 + 4691 PROI 123 GLY CA CT2 -0.200000E-01 12.0110 0 + 4692 PROI 123 GLY HA1 HB2 0.900000E-01 1.00800 0 + 4693 PROI 123 GLY HA2 HB2 0.900000E-01 1.00800 0 + 4694 PROI 123 GLY C C 0.510000 12.0110 0 + 4695 PROI 123 GLY O O -0.510000 15.9990 0 + 4696 PROI 124 HSE N NH1 -0.470000 14.0070 0 + 4697 PROI 124 HSE HN H 0.310000 1.00800 0 + 4698 PROI 124 HSE CA CT1 0.700000E-01 12.0110 0 + 4699 PROI 124 HSE HA HB1 0.900000E-01 1.00800 0 + 4700 PROI 124 HSE CB CT2 -0.800000E-01 12.0110 0 + 4701 PROI 124 HSE HB1 HA2 0.900000E-01 1.00800 0 + 4702 PROI 124 HSE HB2 HA2 0.900000E-01 1.00800 0 + 4703 PROI 124 HSE ND1 NR2 -0.700000 14.0070 0 + 4704 PROI 124 HSE CG CPH1 0.220000 12.0110 0 + 4705 PROI 124 HSE CE1 CPH2 0.250000 12.0110 0 + 4706 PROI 124 HSE HE1 HR1 0.130000 1.00800 0 + 4707 PROI 124 HSE NE2 NR1 -0.360000 14.0070 0 + 4708 PROI 124 HSE HE2 H 0.320000 1.00800 0 + 4709 PROI 124 HSE CD2 CPH1 -0.500000E-01 12.0110 0 + 4710 PROI 124 HSE HD2 HR3 0.900000E-01 1.00800 0 + 4711 PROI 124 HSE C CC 0.340000 12.0110 0 + 4712 PROI 124 HSE OT1 OC -0.670000 15.9990 0 + 4713 PROI 124 HSE OT2 OC -0.670000 15.9990 0 + 4714 PROL 22 SER N NH3 -0.300000 14.0070 0 + 4715 PROL 22 SER HT1 HC 0.330000 1.00800 0 + 4716 PROL 22 SER HT2 HC 0.330000 1.00800 0 + 4717 PROL 22 SER HT3 HC 0.330000 1.00800 0 + 4718 PROL 22 SER CA CT1 0.210000 12.0110 0 + 4719 PROL 22 SER HA HB1 0.100000 1.00800 0 + 4720 PROL 22 SER CB CT2 0.500000E-01 12.0110 0 + 4721 PROL 22 SER HB1 HA2 0.900000E-01 1.00800 0 + 4722 PROL 22 SER HB2 HA2 0.900000E-01 1.00800 0 + 4723 PROL 22 SER OG OH1 -0.660000 15.9990 0 + 4724 PROL 22 SER HG1 H 0.430000 1.00800 0 + 4725 PROL 22 SER C C 0.510000 12.0110 0 + 4726 PROL 22 SER O O -0.510000 15.9990 0 + 4727 PROL 23 ALA N NH1 -0.470000 14.0070 0 + 4728 PROL 23 ALA HN H 0.310000 1.00800 0 + 4729 PROL 23 ALA CA CT1 0.700000E-01 12.0110 0 + 4730 PROL 23 ALA HA HB1 0.900000E-01 1.00800 0 + 4731 PROL 23 ALA CB CT3 -0.270000 12.0110 0 + 4732 PROL 23 ALA HB1 HA3 0.900000E-01 1.00800 0 + 4733 PROL 23 ALA HB2 HA3 0.900000E-01 1.00800 0 + 4734 PROL 23 ALA HB3 HA3 0.900000E-01 1.00800 0 + 4735 PROL 23 ALA C C 0.510000 12.0110 0 + 4736 PROL 23 ALA O O -0.510000 15.9990 0 + 4737 PROL 24 LEU N NH1 -0.470000 14.0070 0 + 4738 PROL 24 LEU HN H 0.310000 1.00800 0 + 4739 PROL 24 LEU CA CT1 0.700000E-01 12.0110 0 + 4740 PROL 24 LEU HA HB1 0.900000E-01 1.00800 0 + 4741 PROL 24 LEU CB CT2 -0.180000 12.0110 0 + 4742 PROL 24 LEU HB1 HA2 0.900000E-01 1.00800 0 + 4743 PROL 24 LEU HB2 HA2 0.900000E-01 1.00800 0 + 4744 PROL 24 LEU CG CT1 -0.900000E-01 12.0110 0 + 4745 PROL 24 LEU HG HA1 0.900000E-01 1.00800 0 + 4746 PROL 24 LEU CD1 CT3 -0.270000 12.0110 0 + 4747 PROL 24 LEU HD11 HA3 0.900000E-01 1.00800 0 + 4748 PROL 24 LEU HD12 HA3 0.900000E-01 1.00800 0 + 4749 PROL 24 LEU HD13 HA3 0.900000E-01 1.00800 0 + 4750 PROL 24 LEU CD2 CT3 -0.270000 12.0110 0 + 4751 PROL 24 LEU HD21 HA3 0.900000E-01 1.00800 0 + 4752 PROL 24 LEU HD22 HA3 0.900000E-01 1.00800 0 + 4753 PROL 24 LEU HD23 HA3 0.900000E-01 1.00800 0 + 4754 PROL 24 LEU C C 0.510000 12.0110 0 + 4755 PROL 24 LEU O O -0.510000 15.9990 0 + 4756 PROL 25 HSE N NH1 -0.470000 14.0070 0 + 4757 PROL 25 HSE HN H 0.310000 1.00800 0 + 4758 PROL 25 HSE CA CT1 0.700000E-01 12.0110 0 + 4759 PROL 25 HSE HA HB1 0.900000E-01 1.00800 0 + 4760 PROL 25 HSE CB CT2 -0.800000E-01 12.0110 0 + 4761 PROL 25 HSE HB1 HA2 0.900000E-01 1.00800 0 + 4762 PROL 25 HSE HB2 HA2 0.900000E-01 1.00800 0 + 4763 PROL 25 HSE ND1 NR2 -0.700000 14.0070 0 + 4764 PROL 25 HSE CG CPH1 0.220000 12.0110 0 + 4765 PROL 25 HSE CE1 CPH2 0.250000 12.0110 0 + 4766 PROL 25 HSE HE1 HR1 0.130000 1.00800 0 + 4767 PROL 25 HSE NE2 NR1 -0.360000 14.0070 0 + 4768 PROL 25 HSE HE2 H 0.320000 1.00800 0 + 4769 PROL 25 HSE CD2 CPH1 -0.500000E-01 12.0110 0 + 4770 PROL 25 HSE HD2 HR3 0.900000E-01 1.00800 0 + 4771 PROL 25 HSE C C 0.510000 12.0110 0 + 4772 PROL 25 HSE O O -0.510000 15.9990 0 + 4773 PROL 26 TRP N NH1 -0.470000 14.0070 0 + 4774 PROL 26 TRP HN H 0.310000 1.00800 0 + 4775 PROL 26 TRP CA CT1 0.700000E-01 12.0110 0 + 4776 PROL 26 TRP HA HB1 0.900000E-01 1.00800 0 + 4777 PROL 26 TRP CB CT2 -0.180000 12.0110 0 + 4778 PROL 26 TRP HB1 HA2 0.900000E-01 1.00800 0 + 4779 PROL 26 TRP HB2 HA2 0.900000E-01 1.00800 0 + 4780 PROL 26 TRP CG CY -0.300000E-01 12.0110 0 + 4781 PROL 26 TRP CD1 CA -0.150000 12.0110 0 + 4782 PROL 26 TRP HD1 HP 0.220000 1.00800 0 + 4783 PROL 26 TRP NE1 NY -0.510000 14.0070 0 + 4784 PROL 26 TRP HE1 H 0.370000 1.00800 0 + 4785 PROL 26 TRP CE2 CPT 0.240000 12.0110 0 + 4786 PROL 26 TRP CD2 CPT 0.110000 12.0110 0 + 4787 PROL 26 TRP CE3 CAI -0.250000 12.0110 0 + 4788 PROL 26 TRP HE3 HP 0.170000 1.00800 0 + 4789 PROL 26 TRP CZ3 CA -0.200000 12.0110 0 + 4790 PROL 26 TRP HZ3 HP 0.140000 1.00800 0 + 4791 PROL 26 TRP CZ2 CAI -0.270000 12.0110 0 + 4792 PROL 26 TRP HZ2 HP 0.160000 1.00800 0 + 4793 PROL 26 TRP CH2 CA -0.140000 12.0110 0 + 4794 PROL 26 TRP HH2 HP 0.140000 1.00800 0 + 4795 PROL 26 TRP C C 0.510000 12.0110 0 + 4796 PROL 26 TRP O O -0.510000 15.9990 0 + 4797 PROL 27 ARG N NH1 -0.470000 14.0070 0 + 4798 PROL 27 ARG HN H 0.310000 1.00800 0 + 4799 PROL 27 ARG CA CT1 0.700000E-01 12.0110 0 + 4800 PROL 27 ARG HA HB1 0.900000E-01 1.00800 0 + 4801 PROL 27 ARG CB CT2 -0.180000 12.0110 0 + 4802 PROL 27 ARG HB1 HA2 0.900000E-01 1.00800 0 + 4803 PROL 27 ARG HB2 HA2 0.900000E-01 1.00800 0 + 4804 PROL 27 ARG CG CT2 -0.180000 12.0110 0 + 4805 PROL 27 ARG HG1 HA2 0.900000E-01 1.00800 0 + 4806 PROL 27 ARG HG2 HA2 0.900000E-01 1.00800 0 + 4807 PROL 27 ARG CD CT2 0.200000 12.0110 0 + 4808 PROL 27 ARG HD1 HA2 0.900000E-01 1.00800 0 + 4809 PROL 27 ARG HD2 HA2 0.900000E-01 1.00800 0 + 4810 PROL 27 ARG NE NC2 -0.700000 14.0070 0 + 4811 PROL 27 ARG HE HC 0.440000 1.00800 0 + 4812 PROL 27 ARG CZ C 0.640000 12.0110 0 + 4813 PROL 27 ARG NH1 NC2 -0.800000 14.0070 0 + 4814 PROL 27 ARG HH11 HC 0.460000 1.00800 0 + 4815 PROL 27 ARG HH12 HC 0.460000 1.00800 0 + 4816 PROL 27 ARG NH2 NC2 -0.800000 14.0070 0 + 4817 PROL 27 ARG HH21 HC 0.460000 1.00800 0 + 4818 PROL 27 ARG HH22 HC 0.460000 1.00800 0 + 4819 PROL 27 ARG C C 0.510000 12.0110 0 + 4820 PROL 27 ARG O O -0.510000 15.9990 0 + 4821 PROL 28 ALA N NH1 -0.470000 14.0070 0 + 4822 PROL 28 ALA HN H 0.310000 1.00800 0 + 4823 PROL 28 ALA CA CT1 0.700000E-01 12.0110 0 + 4824 PROL 28 ALA HA HB1 0.900000E-01 1.00800 0 + 4825 PROL 28 ALA CB CT3 -0.270000 12.0110 0 + 4826 PROL 28 ALA HB1 HA3 0.900000E-01 1.00800 0 + 4827 PROL 28 ALA HB2 HA3 0.900000E-01 1.00800 0 + 4828 PROL 28 ALA HB3 HA3 0.900000E-01 1.00800 0 + 4829 PROL 28 ALA C C 0.510000 12.0110 0 + 4830 PROL 28 ALA O O -0.510000 15.9990 0 + 4831 PROL 29 ALA N NH1 -0.470000 14.0070 0 + 4832 PROL 29 ALA HN H 0.310000 1.00800 0 + 4833 PROL 29 ALA CA CT1 0.700000E-01 12.0110 0 + 4834 PROL 29 ALA HA HB1 0.900000E-01 1.00800 0 + 4835 PROL 29 ALA CB CT3 -0.270000 12.0110 0 + 4836 PROL 29 ALA HB1 HA3 0.900000E-01 1.00800 0 + 4837 PROL 29 ALA HB2 HA3 0.900000E-01 1.00800 0 + 4838 PROL 29 ALA HB3 HA3 0.900000E-01 1.00800 0 + 4839 PROL 29 ALA C C 0.510000 12.0110 0 + 4840 PROL 29 ALA O O -0.510000 15.9990 0 + 4841 PROL 30 GLY N NH1 -0.470000 14.0070 0 + 4842 PROL 30 GLY HN H 0.310000 1.00800 0 + 4843 PROL 30 GLY CA CT2 -0.200000E-01 12.0110 0 + 4844 PROL 30 GLY HA1 HB2 0.900000E-01 1.00800 0 + 4845 PROL 30 GLY HA2 HB2 0.900000E-01 1.00800 0 + 4846 PROL 30 GLY C C 0.510000 12.0110 0 + 4847 PROL 30 GLY O O -0.510000 15.9990 0 + 4848 PROL 31 ALA N NH1 -0.470000 14.0070 0 + 4849 PROL 31 ALA HN H 0.310000 1.00800 0 + 4850 PROL 31 ALA CA CT1 0.700000E-01 12.0110 0 + 4851 PROL 31 ALA HA HB1 0.900000E-01 1.00800 0 + 4852 PROL 31 ALA CB CT3 -0.270000 12.0110 0 + 4853 PROL 31 ALA HB1 HA3 0.900000E-01 1.00800 0 + 4854 PROL 31 ALA HB2 HA3 0.900000E-01 1.00800 0 + 4855 PROL 31 ALA HB3 HA3 0.900000E-01 1.00800 0 + 4856 PROL 31 ALA C C 0.510000 12.0110 0 + 4857 PROL 31 ALA O O -0.510000 15.9990 0 + 4858 PROL 32 ALA N NH1 -0.470000 14.0070 0 + 4859 PROL 32 ALA HN H 0.310000 1.00800 0 + 4860 PROL 32 ALA CA CT1 0.700000E-01 12.0110 0 + 4861 PROL 32 ALA HA HB1 0.900000E-01 1.00800 0 + 4862 PROL 32 ALA CB CT3 -0.270000 12.0110 0 + 4863 PROL 32 ALA HB1 HA3 0.900000E-01 1.00800 0 + 4864 PROL 32 ALA HB2 HA3 0.900000E-01 1.00800 0 + 4865 PROL 32 ALA HB3 HA3 0.900000E-01 1.00800 0 + 4866 PROL 32 ALA C C 0.510000 12.0110 0 + 4867 PROL 32 ALA O O -0.510000 15.9990 0 + 4868 PROL 33 THR N NH1 -0.470000 14.0070 0 + 4869 PROL 33 THR HN H 0.310000 1.00800 0 + 4870 PROL 33 THR CA CT1 0.700000E-01 12.0110 0 + 4871 PROL 33 THR HA HB1 0.900000E-01 1.00800 0 + 4872 PROL 33 THR CB CT1 0.140000 12.0110 0 + 4873 PROL 33 THR HB HA1 0.900000E-01 1.00800 0 + 4874 PROL 33 THR OG1 OH1 -0.660000 15.9990 0 + 4875 PROL 33 THR HG1 H 0.430000 1.00800 0 + 4876 PROL 33 THR CG2 CT3 -0.270000 12.0110 0 + 4877 PROL 33 THR HG21 HA3 0.900000E-01 1.00800 0 + 4878 PROL 33 THR HG22 HA3 0.900000E-01 1.00800 0 + 4879 PROL 33 THR HG23 HA3 0.900000E-01 1.00800 0 + 4880 PROL 33 THR C C 0.510000 12.0110 0 + 4881 PROL 33 THR O O -0.510000 15.9990 0 + 4882 PROL 34 VAL N NH1 -0.470000 14.0070 0 + 4883 PROL 34 VAL HN H 0.310000 1.00800 0 + 4884 PROL 34 VAL CA CT1 0.700000E-01 12.0110 0 + 4885 PROL 34 VAL HA HB1 0.900000E-01 1.00800 0 + 4886 PROL 34 VAL CB CT1 -0.900000E-01 12.0110 0 + 4887 PROL 34 VAL HB HA1 0.900000E-01 1.00800 0 + 4888 PROL 34 VAL CG1 CT3 -0.270000 12.0110 0 + 4889 PROL 34 VAL HG11 HA3 0.900000E-01 1.00800 0 + 4890 PROL 34 VAL HG12 HA3 0.900000E-01 1.00800 0 + 4891 PROL 34 VAL HG13 HA3 0.900000E-01 1.00800 0 + 4892 PROL 34 VAL CG2 CT3 -0.270000 12.0110 0 + 4893 PROL 34 VAL HG21 HA3 0.900000E-01 1.00800 0 + 4894 PROL 34 VAL HG22 HA3 0.900000E-01 1.00800 0 + 4895 PROL 34 VAL HG23 HA3 0.900000E-01 1.00800 0 + 4896 PROL 34 VAL C C 0.510000 12.0110 0 + 4897 PROL 34 VAL O O -0.510000 15.9990 0 + 4898 PROL 35 LEU N NH1 -0.470000 14.0070 0 + 4899 PROL 35 LEU HN H 0.310000 1.00800 0 + 4900 PROL 35 LEU CA CT1 0.700000E-01 12.0110 0 + 4901 PROL 35 LEU HA HB1 0.900000E-01 1.00800 0 + 4902 PROL 35 LEU CB CT2 -0.180000 12.0110 0 + 4903 PROL 35 LEU HB1 HA2 0.900000E-01 1.00800 0 + 4904 PROL 35 LEU HB2 HA2 0.900000E-01 1.00800 0 + 4905 PROL 35 LEU CG CT1 -0.900000E-01 12.0110 0 + 4906 PROL 35 LEU HG HA1 0.900000E-01 1.00800 0 + 4907 PROL 35 LEU CD1 CT3 -0.270000 12.0110 0 + 4908 PROL 35 LEU HD11 HA3 0.900000E-01 1.00800 0 + 4909 PROL 35 LEU HD12 HA3 0.900000E-01 1.00800 0 + 4910 PROL 35 LEU HD13 HA3 0.900000E-01 1.00800 0 + 4911 PROL 35 LEU CD2 CT3 -0.270000 12.0110 0 + 4912 PROL 35 LEU HD21 HA3 0.900000E-01 1.00800 0 + 4913 PROL 35 LEU HD22 HA3 0.900000E-01 1.00800 0 + 4914 PROL 35 LEU HD23 HA3 0.900000E-01 1.00800 0 + 4915 PROL 35 LEU C C 0.510000 12.0110 0 + 4916 PROL 35 LEU O O -0.510000 15.9990 0 + 4917 PROL 36 LEU N NH1 -0.470000 14.0070 0 + 4918 PROL 36 LEU HN H 0.310000 1.00800 0 + 4919 PROL 36 LEU CA CT1 0.700000E-01 12.0110 0 + 4920 PROL 36 LEU HA HB1 0.900000E-01 1.00800 0 + 4921 PROL 36 LEU CB CT2 -0.180000 12.0110 0 + 4922 PROL 36 LEU HB1 HA2 0.900000E-01 1.00800 0 + 4923 PROL 36 LEU HB2 HA2 0.900000E-01 1.00800 0 + 4924 PROL 36 LEU CG CT1 -0.900000E-01 12.0110 0 + 4925 PROL 36 LEU HG HA1 0.900000E-01 1.00800 0 + 4926 PROL 36 LEU CD1 CT3 -0.270000 12.0110 0 + 4927 PROL 36 LEU HD11 HA3 0.900000E-01 1.00800 0 + 4928 PROL 36 LEU HD12 HA3 0.900000E-01 1.00800 0 + 4929 PROL 36 LEU HD13 HA3 0.900000E-01 1.00800 0 + 4930 PROL 36 LEU CD2 CT3 -0.270000 12.0110 0 + 4931 PROL 36 LEU HD21 HA3 0.900000E-01 1.00800 0 + 4932 PROL 36 LEU HD22 HA3 0.900000E-01 1.00800 0 + 4933 PROL 36 LEU HD23 HA3 0.900000E-01 1.00800 0 + 4934 PROL 36 LEU C C 0.510000 12.0110 0 + 4935 PROL 36 LEU O O -0.510000 15.9990 0 + 4936 PROL 37 VAL N NH1 -0.470000 14.0070 0 + 4937 PROL 37 VAL HN H 0.310000 1.00800 0 + 4938 PROL 37 VAL CA CT1 0.700000E-01 12.0110 0 + 4939 PROL 37 VAL HA HB1 0.900000E-01 1.00800 0 + 4940 PROL 37 VAL CB CT1 -0.900000E-01 12.0110 0 + 4941 PROL 37 VAL HB HA1 0.900000E-01 1.00800 0 + 4942 PROL 37 VAL CG1 CT3 -0.270000 12.0110 0 + 4943 PROL 37 VAL HG11 HA3 0.900000E-01 1.00800 0 + 4944 PROL 37 VAL HG12 HA3 0.900000E-01 1.00800 0 + 4945 PROL 37 VAL HG13 HA3 0.900000E-01 1.00800 0 + 4946 PROL 37 VAL CG2 CT3 -0.270000 12.0110 0 + 4947 PROL 37 VAL HG21 HA3 0.900000E-01 1.00800 0 + 4948 PROL 37 VAL HG22 HA3 0.900000E-01 1.00800 0 + 4949 PROL 37 VAL HG23 HA3 0.900000E-01 1.00800 0 + 4950 PROL 37 VAL C C 0.510000 12.0110 0 + 4951 PROL 37 VAL O O -0.510000 15.9990 0 + 4952 PROL 38 ILE N NH1 -0.470000 14.0070 0 + 4953 PROL 38 ILE HN H 0.310000 1.00800 0 + 4954 PROL 38 ILE CA CT1 0.700000E-01 12.0110 0 + 4955 PROL 38 ILE HA HB1 0.900000E-01 1.00800 0 + 4956 PROL 38 ILE CB CT1 -0.900000E-01 12.0110 0 + 4957 PROL 38 ILE HB HA1 0.900000E-01 1.00800 0 + 4958 PROL 38 ILE CG2 CT3 -0.270000 12.0110 0 + 4959 PROL 38 ILE HG21 HA3 0.900000E-01 1.00800 0 + 4960 PROL 38 ILE HG22 HA3 0.900000E-01 1.00800 0 + 4961 PROL 38 ILE HG23 HA3 0.900000E-01 1.00800 0 + 4962 PROL 38 ILE CG1 CT2 -0.180000 12.0110 0 + 4963 PROL 38 ILE HG11 HA2 0.900000E-01 1.00800 0 + 4964 PROL 38 ILE HG12 HA2 0.900000E-01 1.00800 0 + 4965 PROL 38 ILE CD CT3 -0.270000 12.0110 0 + 4966 PROL 38 ILE HD1 HA3 0.900000E-01 1.00800 0 + 4967 PROL 38 ILE HD2 HA3 0.900000E-01 1.00800 0 + 4968 PROL 38 ILE HD3 HA3 0.900000E-01 1.00800 0 + 4969 PROL 38 ILE C C 0.510000 12.0110 0 + 4970 PROL 38 ILE O O -0.510000 15.9990 0 + 4971 PROL 39 VAL N NH1 -0.470000 14.0070 0 + 4972 PROL 39 VAL HN H 0.310000 1.00800 0 + 4973 PROL 39 VAL CA CT1 0.700000E-01 12.0110 0 + 4974 PROL 39 VAL HA HB1 0.900000E-01 1.00800 0 + 4975 PROL 39 VAL CB CT1 -0.900000E-01 12.0110 0 + 4976 PROL 39 VAL HB HA1 0.900000E-01 1.00800 0 + 4977 PROL 39 VAL CG1 CT3 -0.270000 12.0110 0 + 4978 PROL 39 VAL HG11 HA3 0.900000E-01 1.00800 0 + 4979 PROL 39 VAL HG12 HA3 0.900000E-01 1.00800 0 + 4980 PROL 39 VAL HG13 HA3 0.900000E-01 1.00800 0 + 4981 PROL 39 VAL CG2 CT3 -0.270000 12.0110 0 + 4982 PROL 39 VAL HG21 HA3 0.900000E-01 1.00800 0 + 4983 PROL 39 VAL HG22 HA3 0.900000E-01 1.00800 0 + 4984 PROL 39 VAL HG23 HA3 0.900000E-01 1.00800 0 + 4985 PROL 39 VAL C C 0.510000 12.0110 0 + 4986 PROL 39 VAL O O -0.510000 15.9990 0 + 4987 PROL 40 LEU N NH1 -0.470000 14.0070 0 + 4988 PROL 40 LEU HN H 0.310000 1.00800 0 + 4989 PROL 40 LEU CA CT1 0.700000E-01 12.0110 0 + 4990 PROL 40 LEU HA HB1 0.900000E-01 1.00800 0 + 4991 PROL 40 LEU CB CT2 -0.180000 12.0110 0 + 4992 PROL 40 LEU HB1 HA2 0.900000E-01 1.00800 0 + 4993 PROL 40 LEU HB2 HA2 0.900000E-01 1.00800 0 + 4994 PROL 40 LEU CG CT1 -0.900000E-01 12.0110 0 + 4995 PROL 40 LEU HG HA1 0.900000E-01 1.00800 0 + 4996 PROL 40 LEU CD1 CT3 -0.270000 12.0110 0 + 4997 PROL 40 LEU HD11 HA3 0.900000E-01 1.00800 0 + 4998 PROL 40 LEU HD12 HA3 0.900000E-01 1.00800 0 + 4999 PROL 40 LEU HD13 HA3 0.900000E-01 1.00800 0 + 5000 PROL 40 LEU CD2 CT3 -0.270000 12.0110 0 + 5001 PROL 40 LEU HD21 HA3 0.900000E-01 1.00800 0 + 5002 PROL 40 LEU HD22 HA3 0.900000E-01 1.00800 0 + 5003 PROL 40 LEU HD23 HA3 0.900000E-01 1.00800 0 + 5004 PROL 40 LEU C C 0.510000 12.0110 0 + 5005 PROL 40 LEU O O -0.510000 15.9990 0 + 5006 PROL 41 LEU N NH1 -0.470000 14.0070 0 + 5007 PROL 41 LEU HN H 0.310000 1.00800 0 + 5008 PROL 41 LEU CA CT1 0.700000E-01 12.0110 0 + 5009 PROL 41 LEU HA HB1 0.900000E-01 1.00800 0 + 5010 PROL 41 LEU CB CT2 -0.180000 12.0110 0 + 5011 PROL 41 LEU HB1 HA2 0.900000E-01 1.00800 0 + 5012 PROL 41 LEU HB2 HA2 0.900000E-01 1.00800 0 + 5013 PROL 41 LEU CG CT1 -0.900000E-01 12.0110 0 + 5014 PROL 41 LEU HG HA1 0.900000E-01 1.00800 0 + 5015 PROL 41 LEU CD1 CT3 -0.270000 12.0110 0 + 5016 PROL 41 LEU HD11 HA3 0.900000E-01 1.00800 0 + 5017 PROL 41 LEU HD12 HA3 0.900000E-01 1.00800 0 + 5018 PROL 41 LEU HD13 HA3 0.900000E-01 1.00800 0 + 5019 PROL 41 LEU CD2 CT3 -0.270000 12.0110 0 + 5020 PROL 41 LEU HD21 HA3 0.900000E-01 1.00800 0 + 5021 PROL 41 LEU HD22 HA3 0.900000E-01 1.00800 0 + 5022 PROL 41 LEU HD23 HA3 0.900000E-01 1.00800 0 + 5023 PROL 41 LEU C C 0.510000 12.0110 0 + 5024 PROL 41 LEU O O -0.510000 15.9990 0 + 5025 PROL 42 ALA N NH1 -0.470000 14.0070 0 + 5026 PROL 42 ALA HN H 0.310000 1.00800 0 + 5027 PROL 42 ALA CA CT1 0.700000E-01 12.0110 0 + 5028 PROL 42 ALA HA HB1 0.900000E-01 1.00800 0 + 5029 PROL 42 ALA CB CT3 -0.270000 12.0110 0 + 5030 PROL 42 ALA HB1 HA3 0.900000E-01 1.00800 0 + 5031 PROL 42 ALA HB2 HA3 0.900000E-01 1.00800 0 + 5032 PROL 42 ALA HB3 HA3 0.900000E-01 1.00800 0 + 5033 PROL 42 ALA C C 0.510000 12.0110 0 + 5034 PROL 42 ALA O O -0.510000 15.9990 0 + 5035 PROL 43 GLY N NH1 -0.470000 14.0070 0 + 5036 PROL 43 GLY HN H 0.310000 1.00800 0 + 5037 PROL 43 GLY CA CT2 -0.200000E-01 12.0110 0 + 5038 PROL 43 GLY HA1 HB2 0.900000E-01 1.00800 0 + 5039 PROL 43 GLY HA2 HB2 0.900000E-01 1.00800 0 + 5040 PROL 43 GLY C C 0.510000 12.0110 0 + 5041 PROL 43 GLY O O -0.510000 15.9990 0 + 5042 PROL 44 SER N NH1 -0.470000 14.0070 0 + 5043 PROL 44 SER HN H 0.310000 1.00800 0 + 5044 PROL 44 SER CA CT1 0.700000E-01 12.0110 0 + 5045 PROL 44 SER HA HB1 0.900000E-01 1.00800 0 + 5046 PROL 44 SER CB CT2 0.500000E-01 12.0110 0 + 5047 PROL 44 SER HB1 HA2 0.900000E-01 1.00800 0 + 5048 PROL 44 SER HB2 HA2 0.900000E-01 1.00800 0 + 5049 PROL 44 SER OG OH1 -0.660000 15.9990 0 + 5050 PROL 44 SER HG1 H 0.430000 1.00800 0 + 5051 PROL 44 SER C C 0.510000 12.0110 0 + 5052 PROL 44 SER O O -0.510000 15.9990 0 + 5053 PROL 45 TYR N NH1 -0.470000 14.0070 0 + 5054 PROL 45 TYR HN H 0.310000 1.00800 0 + 5055 PROL 45 TYR CA CT1 0.700000E-01 12.0110 0 + 5056 PROL 45 TYR HA HB1 0.900000E-01 1.00800 0 + 5057 PROL 45 TYR CB CT2 -0.180000 12.0110 0 + 5058 PROL 45 TYR HB1 HA2 0.900000E-01 1.00800 0 + 5059 PROL 45 TYR HB2 HA2 0.900000E-01 1.00800 0 + 5060 PROL 45 TYR CG CA 0.00000 12.0110 0 + 5061 PROL 45 TYR CD1 CA -0.115000 12.0110 0 + 5062 PROL 45 TYR HD1 HP 0.115000 1.00800 0 + 5063 PROL 45 TYR CE1 CA -0.115000 12.0110 0 + 5064 PROL 45 TYR HE1 HP 0.115000 1.00800 0 + 5065 PROL 45 TYR CZ CA 0.110000 12.0110 0 + 5066 PROL 45 TYR OH OH1 -0.540000 15.9990 0 + 5067 PROL 45 TYR HH H 0.430000 1.00800 0 + 5068 PROL 45 TYR CD2 CA -0.115000 12.0110 0 + 5069 PROL 45 TYR HD2 HP 0.115000 1.00800 0 + 5070 PROL 45 TYR CE2 CA -0.115000 12.0110 0 + 5071 PROL 45 TYR HE2 HP 0.115000 1.00800 0 + 5072 PROL 45 TYR C C 0.510000 12.0110 0 + 5073 PROL 45 TYR O O -0.510000 15.9990 0 + 5074 PROL 46 LEU N NH1 -0.470000 14.0070 0 + 5075 PROL 46 LEU HN H 0.310000 1.00800 0 + 5076 PROL 46 LEU CA CT1 0.700000E-01 12.0110 0 + 5077 PROL 46 LEU HA HB1 0.900000E-01 1.00800 0 + 5078 PROL 46 LEU CB CT2 -0.180000 12.0110 0 + 5079 PROL 46 LEU HB1 HA2 0.900000E-01 1.00800 0 + 5080 PROL 46 LEU HB2 HA2 0.900000E-01 1.00800 0 + 5081 PROL 46 LEU CG CT1 -0.900000E-01 12.0110 0 + 5082 PROL 46 LEU HG HA1 0.900000E-01 1.00800 0 + 5083 PROL 46 LEU CD1 CT3 -0.270000 12.0110 0 + 5084 PROL 46 LEU HD11 HA3 0.900000E-01 1.00800 0 + 5085 PROL 46 LEU HD12 HA3 0.900000E-01 1.00800 0 + 5086 PROL 46 LEU HD13 HA3 0.900000E-01 1.00800 0 + 5087 PROL 46 LEU CD2 CT3 -0.270000 12.0110 0 + 5088 PROL 46 LEU HD21 HA3 0.900000E-01 1.00800 0 + 5089 PROL 46 LEU HD22 HA3 0.900000E-01 1.00800 0 + 5090 PROL 46 LEU HD23 HA3 0.900000E-01 1.00800 0 + 5091 PROL 46 LEU C C 0.510000 12.0110 0 + 5092 PROL 46 LEU O O -0.510000 15.9990 0 + 5093 PROL 47 ALA N NH1 -0.470000 14.0070 0 + 5094 PROL 47 ALA HN H 0.310000 1.00800 0 + 5095 PROL 47 ALA CA CT1 0.700000E-01 12.0110 0 + 5096 PROL 47 ALA HA HB1 0.900000E-01 1.00800 0 + 5097 PROL 47 ALA CB CT3 -0.270000 12.0110 0 + 5098 PROL 47 ALA HB1 HA3 0.900000E-01 1.00800 0 + 5099 PROL 47 ALA HB2 HA3 0.900000E-01 1.00800 0 + 5100 PROL 47 ALA HB3 HA3 0.900000E-01 1.00800 0 + 5101 PROL 47 ALA C C 0.510000 12.0110 0 + 5102 PROL 47 ALA O O -0.510000 15.9990 0 + 5103 PROL 48 VAL N NH1 -0.470000 14.0070 0 + 5104 PROL 48 VAL HN H 0.310000 1.00800 0 + 5105 PROL 48 VAL CA CT1 0.700000E-01 12.0110 0 + 5106 PROL 48 VAL HA HB1 0.900000E-01 1.00800 0 + 5107 PROL 48 VAL CB CT1 -0.900000E-01 12.0110 0 + 5108 PROL 48 VAL HB HA1 0.900000E-01 1.00800 0 + 5109 PROL 48 VAL CG1 CT3 -0.270000 12.0110 0 + 5110 PROL 48 VAL HG11 HA3 0.900000E-01 1.00800 0 + 5111 PROL 48 VAL HG12 HA3 0.900000E-01 1.00800 0 + 5112 PROL 48 VAL HG13 HA3 0.900000E-01 1.00800 0 + 5113 PROL 48 VAL CG2 CT3 -0.270000 12.0110 0 + 5114 PROL 48 VAL HG21 HA3 0.900000E-01 1.00800 0 + 5115 PROL 48 VAL HG22 HA3 0.900000E-01 1.00800 0 + 5116 PROL 48 VAL HG23 HA3 0.900000E-01 1.00800 0 + 5117 PROL 48 VAL C C 0.510000 12.0110 0 + 5118 PROL 48 VAL O O -0.510000 15.9990 0 + 5119 PROL 49 LEU N NH1 -0.470000 14.0070 0 + 5120 PROL 49 LEU HN H 0.310000 1.00800 0 + 5121 PROL 49 LEU CA CT1 0.700000E-01 12.0110 0 + 5122 PROL 49 LEU HA HB1 0.900000E-01 1.00800 0 + 5123 PROL 49 LEU CB CT2 -0.180000 12.0110 0 + 5124 PROL 49 LEU HB1 HA2 0.900000E-01 1.00800 0 + 5125 PROL 49 LEU HB2 HA2 0.900000E-01 1.00800 0 + 5126 PROL 49 LEU CG CT1 -0.900000E-01 12.0110 0 + 5127 PROL 49 LEU HG HA1 0.900000E-01 1.00800 0 + 5128 PROL 49 LEU CD1 CT3 -0.270000 12.0110 0 + 5129 PROL 49 LEU HD11 HA3 0.900000E-01 1.00800 0 + 5130 PROL 49 LEU HD12 HA3 0.900000E-01 1.00800 0 + 5131 PROL 49 LEU HD13 HA3 0.900000E-01 1.00800 0 + 5132 PROL 49 LEU CD2 CT3 -0.270000 12.0110 0 + 5133 PROL 49 LEU HD21 HA3 0.900000E-01 1.00800 0 + 5134 PROL 49 LEU HD22 HA3 0.900000E-01 1.00800 0 + 5135 PROL 49 LEU HD23 HA3 0.900000E-01 1.00800 0 + 5136 PROL 49 LEU C C 0.510000 12.0110 0 + 5137 PROL 49 LEU O O -0.510000 15.9990 0 + 5138 PROL 50 ALA N NH1 -0.470000 14.0070 0 + 5139 PROL 50 ALA HN H 0.310000 1.00800 0 + 5140 PROL 50 ALA CA CT1 0.700000E-01 12.0110 0 + 5141 PROL 50 ALA HA HB1 0.900000E-01 1.00800 0 + 5142 PROL 50 ALA CB CT3 -0.270000 12.0110 0 + 5143 PROL 50 ALA HB1 HA3 0.900000E-01 1.00800 0 + 5144 PROL 50 ALA HB2 HA3 0.900000E-01 1.00800 0 + 5145 PROL 50 ALA HB3 HA3 0.900000E-01 1.00800 0 + 5146 PROL 50 ALA C C 0.510000 12.0110 0 + 5147 PROL 50 ALA O O -0.510000 15.9990 0 + 5148 PROL 51 GLU N NH1 -0.470000 14.0070 0 + 5149 PROL 51 GLU HN H 0.310000 1.00800 0 + 5150 PROL 51 GLU CA CT1 0.700000E-01 12.0110 0 + 5151 PROL 51 GLU HA HB1 0.900000E-01 1.00800 0 + 5152 PROL 51 GLU CB CT2A -0.180000 12.0110 0 + 5153 PROL 51 GLU HB1 HA2 0.900000E-01 1.00800 0 + 5154 PROL 51 GLU HB2 HA2 0.900000E-01 1.00800 0 + 5155 PROL 51 GLU CG CT2 -0.280000 12.0110 0 + 5156 PROL 51 GLU HG1 HA2 0.900000E-01 1.00800 0 + 5157 PROL 51 GLU HG2 HA2 0.900000E-01 1.00800 0 + 5158 PROL 51 GLU CD CC 0.620000 12.0110 0 + 5159 PROL 51 GLU OE1 OC -0.760000 15.9990 0 + 5160 PROL 51 GLU OE2 OC -0.760000 15.9990 0 + 5161 PROL 51 GLU C C 0.510000 12.0110 0 + 5162 PROL 51 GLU O O -0.510000 15.9990 0 + 5163 PROL 52 ARG N NH1 -0.470000 14.0070 0 + 5164 PROL 52 ARG HN H 0.310000 1.00800 0 + 5165 PROL 52 ARG CA CT1 0.700000E-01 12.0110 0 + 5166 PROL 52 ARG HA HB1 0.900000E-01 1.00800 0 + 5167 PROL 52 ARG CB CT2 -0.180000 12.0110 0 + 5168 PROL 52 ARG HB1 HA2 0.900000E-01 1.00800 0 + 5169 PROL 52 ARG HB2 HA2 0.900000E-01 1.00800 0 + 5170 PROL 52 ARG CG CT2 -0.180000 12.0110 0 + 5171 PROL 52 ARG HG1 HA2 0.900000E-01 1.00800 0 + 5172 PROL 52 ARG HG2 HA2 0.900000E-01 1.00800 0 + 5173 PROL 52 ARG CD CT2 0.200000 12.0110 0 + 5174 PROL 52 ARG HD1 HA2 0.900000E-01 1.00800 0 + 5175 PROL 52 ARG HD2 HA2 0.900000E-01 1.00800 0 + 5176 PROL 52 ARG NE NC2 -0.700000 14.0070 0 + 5177 PROL 52 ARG HE HC 0.440000 1.00800 0 + 5178 PROL 52 ARG CZ C 0.640000 12.0110 0 + 5179 PROL 52 ARG NH1 NC2 -0.800000 14.0070 0 + 5180 PROL 52 ARG HH11 HC 0.460000 1.00800 0 + 5181 PROL 52 ARG HH12 HC 0.460000 1.00800 0 + 5182 PROL 52 ARG NH2 NC2 -0.800000 14.0070 0 + 5183 PROL 52 ARG HH21 HC 0.460000 1.00800 0 + 5184 PROL 52 ARG HH22 HC 0.460000 1.00800 0 + 5185 PROL 52 ARG C C 0.510000 12.0110 0 + 5186 PROL 52 ARG O O -0.510000 15.9990 0 + 5187 PROL 53 GLY N NH1 -0.470000 14.0070 0 + 5188 PROL 53 GLY HN H 0.310000 1.00800 0 + 5189 PROL 53 GLY CA CT2 -0.200000E-01 12.0110 0 + 5190 PROL 53 GLY HA1 HB2 0.900000E-01 1.00800 0 + 5191 PROL 53 GLY HA2 HB2 0.900000E-01 1.00800 0 + 5192 PROL 53 GLY C C 0.510000 12.0110 0 + 5193 PROL 53 GLY O O -0.510000 15.9990 0 + 5194 PROL 54 ALA N NH1 -0.470000 14.0070 0 + 5195 PROL 54 ALA HN H 0.310000 1.00800 0 + 5196 PROL 54 ALA CA CT1 0.700000E-01 12.0110 0 + 5197 PROL 54 ALA HA HB1 0.900000E-01 1.00800 0 + 5198 PROL 54 ALA CB CT3 -0.270000 12.0110 0 + 5199 PROL 54 ALA HB1 HA3 0.900000E-01 1.00800 0 + 5200 PROL 54 ALA HB2 HA3 0.900000E-01 1.00800 0 + 5201 PROL 54 ALA HB3 HA3 0.900000E-01 1.00800 0 + 5202 PROL 54 ALA C C 0.510000 12.0110 0 + 5203 PROL 54 ALA O O -0.510000 15.9990 0 + 5204 PROL 55 PRO N N -0.290000 14.0070 0 + 5205 PROL 55 PRO CD CP3 0.00000 12.0110 0 + 5206 PROL 55 PRO HD1 HA2 0.900000E-01 1.00800 0 + 5207 PROL 55 PRO HD2 HA2 0.900000E-01 1.00800 0 + 5208 PROL 55 PRO CA CP1 0.200000E-01 12.0110 0 + 5209 PROL 55 PRO HA HB1 0.900000E-01 1.00800 0 + 5210 PROL 55 PRO CB CP2 -0.180000 12.0110 0 + 5211 PROL 55 PRO HB1 HA2 0.900000E-01 1.00800 0 + 5212 PROL 55 PRO HB2 HA2 0.900000E-01 1.00800 0 + 5213 PROL 55 PRO CG CP2 -0.180000 12.0110 0 + 5214 PROL 55 PRO HG1 HA2 0.900000E-01 1.00800 0 + 5215 PROL 55 PRO HG2 HA2 0.900000E-01 1.00800 0 + 5216 PROL 55 PRO C C 0.510000 12.0110 0 + 5217 PROL 55 PRO O O -0.510000 15.9990 0 + 5218 PROL 56 GLY N NH1 -0.470000 14.0070 0 + 5219 PROL 56 GLY HN H 0.310000 1.00800 0 + 5220 PROL 56 GLY CA CT2 -0.200000E-01 12.0110 0 + 5221 PROL 56 GLY HA1 HB2 0.900000E-01 1.00800 0 + 5222 PROL 56 GLY HA2 HB2 0.900000E-01 1.00800 0 + 5223 PROL 56 GLY C C 0.510000 12.0110 0 + 5224 PROL 56 GLY O O -0.510000 15.9990 0 + 5225 PROL 57 ALA N NH1 -0.470000 14.0070 0 + 5226 PROL 57 ALA HN H 0.310000 1.00800 0 + 5227 PROL 57 ALA CA CT1 0.700000E-01 12.0110 0 + 5228 PROL 57 ALA HA HB1 0.900000E-01 1.00800 0 + 5229 PROL 57 ALA CB CT3 -0.270000 12.0110 0 + 5230 PROL 57 ALA HB1 HA3 0.900000E-01 1.00800 0 + 5231 PROL 57 ALA HB2 HA3 0.900000E-01 1.00800 0 + 5232 PROL 57 ALA HB3 HA3 0.900000E-01 1.00800 0 + 5233 PROL 57 ALA C C 0.510000 12.0110 0 + 5234 PROL 57 ALA O O -0.510000 15.9990 0 + 5235 PROL 58 GLN N NH1 -0.470000 14.0070 0 + 5236 PROL 58 GLN HN H 0.310000 1.00800 0 + 5237 PROL 58 GLN CA CT1 0.700000E-01 12.0110 0 + 5238 PROL 58 GLN HA HB1 0.900000E-01 1.00800 0 + 5239 PROL 58 GLN CB CT2 -0.180000 12.0110 0 + 5240 PROL 58 GLN HB1 HA2 0.900000E-01 1.00800 0 + 5241 PROL 58 GLN HB2 HA2 0.900000E-01 1.00800 0 + 5242 PROL 58 GLN CG CT2 -0.180000 12.0110 0 + 5243 PROL 58 GLN HG1 HA2 0.900000E-01 1.00800 0 + 5244 PROL 58 GLN HG2 HA2 0.900000E-01 1.00800 0 + 5245 PROL 58 GLN CD CC 0.550000 12.0110 0 + 5246 PROL 58 GLN OE1 O -0.550000 15.9990 0 + 5247 PROL 58 GLN NE2 NH2 -0.620000 14.0070 0 + 5248 PROL 58 GLN HE21 H 0.320000 1.00800 0 + 5249 PROL 58 GLN HE22 H 0.300000 1.00800 0 + 5250 PROL 58 GLN C C 0.510000 12.0110 0 + 5251 PROL 58 GLN O O -0.510000 15.9990 0 + 5252 PROL 59 LEU N NH1 -0.470000 14.0070 0 + 5253 PROL 59 LEU HN H 0.310000 1.00800 0 + 5254 PROL 59 LEU CA CT1 0.700000E-01 12.0110 0 + 5255 PROL 59 LEU HA HB1 0.900000E-01 1.00800 0 + 5256 PROL 59 LEU CB CT2 -0.180000 12.0110 0 + 5257 PROL 59 LEU HB1 HA2 0.900000E-01 1.00800 0 + 5258 PROL 59 LEU HB2 HA2 0.900000E-01 1.00800 0 + 5259 PROL 59 LEU CG CT1 -0.900000E-01 12.0110 0 + 5260 PROL 59 LEU HG HA1 0.900000E-01 1.00800 0 + 5261 PROL 59 LEU CD1 CT3 -0.270000 12.0110 0 + 5262 PROL 59 LEU HD11 HA3 0.900000E-01 1.00800 0 + 5263 PROL 59 LEU HD12 HA3 0.900000E-01 1.00800 0 + 5264 PROL 59 LEU HD13 HA3 0.900000E-01 1.00800 0 + 5265 PROL 59 LEU CD2 CT3 -0.270000 12.0110 0 + 5266 PROL 59 LEU HD21 HA3 0.900000E-01 1.00800 0 + 5267 PROL 59 LEU HD22 HA3 0.900000E-01 1.00800 0 + 5268 PROL 59 LEU HD23 HA3 0.900000E-01 1.00800 0 + 5269 PROL 59 LEU C C 0.510000 12.0110 0 + 5270 PROL 59 LEU O O -0.510000 15.9990 0 + 5271 PROL 60 ILE N NH1 -0.470000 14.0070 0 + 5272 PROL 60 ILE HN H 0.310000 1.00800 0 + 5273 PROL 60 ILE CA CT1 0.700000E-01 12.0110 0 + 5274 PROL 60 ILE HA HB1 0.900000E-01 1.00800 0 + 5275 PROL 60 ILE CB CT1 -0.900000E-01 12.0110 0 + 5276 PROL 60 ILE HB HA1 0.900000E-01 1.00800 0 + 5277 PROL 60 ILE CG2 CT3 -0.270000 12.0110 0 + 5278 PROL 60 ILE HG21 HA3 0.900000E-01 1.00800 0 + 5279 PROL 60 ILE HG22 HA3 0.900000E-01 1.00800 0 + 5280 PROL 60 ILE HG23 HA3 0.900000E-01 1.00800 0 + 5281 PROL 60 ILE CG1 CT2 -0.180000 12.0110 0 + 5282 PROL 60 ILE HG11 HA2 0.900000E-01 1.00800 0 + 5283 PROL 60 ILE HG12 HA2 0.900000E-01 1.00800 0 + 5284 PROL 60 ILE CD CT3 -0.270000 12.0110 0 + 5285 PROL 60 ILE HD1 HA3 0.900000E-01 1.00800 0 + 5286 PROL 60 ILE HD2 HA3 0.900000E-01 1.00800 0 + 5287 PROL 60 ILE HD3 HA3 0.900000E-01 1.00800 0 + 5288 PROL 60 ILE C C 0.510000 12.0110 0 + 5289 PROL 60 ILE O O -0.510000 15.9990 0 + 5290 PROL 61 THR N NH1 -0.470000 14.0070 0 + 5291 PROL 61 THR HN H 0.310000 1.00800 0 + 5292 PROL 61 THR CA CT1 0.700000E-01 12.0110 0 + 5293 PROL 61 THR HA HB1 0.900000E-01 1.00800 0 + 5294 PROL 61 THR CB CT1 0.140000 12.0110 0 + 5295 PROL 61 THR HB HA1 0.900000E-01 1.00800 0 + 5296 PROL 61 THR OG1 OH1 -0.660000 15.9990 0 + 5297 PROL 61 THR HG1 H 0.430000 1.00800 0 + 5298 PROL 61 THR CG2 CT3 -0.270000 12.0110 0 + 5299 PROL 61 THR HG21 HA3 0.900000E-01 1.00800 0 + 5300 PROL 61 THR HG22 HA3 0.900000E-01 1.00800 0 + 5301 PROL 61 THR HG23 HA3 0.900000E-01 1.00800 0 + 5302 PROL 61 THR C C 0.510000 12.0110 0 + 5303 PROL 61 THR O O -0.510000 15.9990 0 + 5304 PROL 62 TYR N NH1 -0.470000 14.0070 0 + 5305 PROL 62 TYR HN H 0.310000 1.00800 0 + 5306 PROL 62 TYR CA CT1 0.700000E-01 12.0110 0 + 5307 PROL 62 TYR HA HB1 0.900000E-01 1.00800 0 + 5308 PROL 62 TYR CB CT2 -0.180000 12.0110 0 + 5309 PROL 62 TYR HB1 HA2 0.900000E-01 1.00800 0 + 5310 PROL 62 TYR HB2 HA2 0.900000E-01 1.00800 0 + 5311 PROL 62 TYR CG CA 0.00000 12.0110 0 + 5312 PROL 62 TYR CD1 CA -0.115000 12.0110 0 + 5313 PROL 62 TYR HD1 HP 0.115000 1.00800 0 + 5314 PROL 62 TYR CE1 CA -0.115000 12.0110 0 + 5315 PROL 62 TYR HE1 HP 0.115000 1.00800 0 + 5316 PROL 62 TYR CZ CA 0.110000 12.0110 0 + 5317 PROL 62 TYR OH OH1 -0.540000 15.9990 0 + 5318 PROL 62 TYR HH H 0.430000 1.00800 0 + 5319 PROL 62 TYR CD2 CA -0.115000 12.0110 0 + 5320 PROL 62 TYR HD2 HP 0.115000 1.00800 0 + 5321 PROL 62 TYR CE2 CA -0.115000 12.0110 0 + 5322 PROL 62 TYR HE2 HP 0.115000 1.00800 0 + 5323 PROL 62 TYR C C 0.510000 12.0110 0 + 5324 PROL 62 TYR O O -0.510000 15.9990 0 + 5325 PROL 63 PRO N N -0.290000 14.0070 0 + 5326 PROL 63 PRO CD CP3 0.00000 12.0110 0 + 5327 PROL 63 PRO HD1 HA2 0.900000E-01 1.00800 0 + 5328 PROL 63 PRO HD2 HA2 0.900000E-01 1.00800 0 + 5329 PROL 63 PRO CA CP1 0.200000E-01 12.0110 0 + 5330 PROL 63 PRO HA HB1 0.900000E-01 1.00800 0 + 5331 PROL 63 PRO CB CP2 -0.180000 12.0110 0 + 5332 PROL 63 PRO HB1 HA2 0.900000E-01 1.00800 0 + 5333 PROL 63 PRO HB2 HA2 0.900000E-01 1.00800 0 + 5334 PROL 63 PRO CG CP2 -0.180000 12.0110 0 + 5335 PROL 63 PRO HG1 HA2 0.900000E-01 1.00800 0 + 5336 PROL 63 PRO HG2 HA2 0.900000E-01 1.00800 0 + 5337 PROL 63 PRO C C 0.510000 12.0110 0 + 5338 PROL 63 PRO O O -0.510000 15.9990 0 + 5339 PROL 64 ARG N NH1 -0.470000 14.0070 0 + 5340 PROL 64 ARG HN H 0.310000 1.00800 0 + 5341 PROL 64 ARG CA CT1 0.700000E-01 12.0110 0 + 5342 PROL 64 ARG HA HB1 0.900000E-01 1.00800 0 + 5343 PROL 64 ARG CB CT2 -0.180000 12.0110 0 + 5344 PROL 64 ARG HB1 HA2 0.900000E-01 1.00800 0 + 5345 PROL 64 ARG HB2 HA2 0.900000E-01 1.00800 0 + 5346 PROL 64 ARG CG CT2 -0.180000 12.0110 0 + 5347 PROL 64 ARG HG1 HA2 0.900000E-01 1.00800 0 + 5348 PROL 64 ARG HG2 HA2 0.900000E-01 1.00800 0 + 5349 PROL 64 ARG CD CT2 0.200000 12.0110 0 + 5350 PROL 64 ARG HD1 HA2 0.900000E-01 1.00800 0 + 5351 PROL 64 ARG HD2 HA2 0.900000E-01 1.00800 0 + 5352 PROL 64 ARG NE NC2 -0.700000 14.0070 0 + 5353 PROL 64 ARG HE HC 0.440000 1.00800 0 + 5354 PROL 64 ARG CZ C 0.640000 12.0110 0 + 5355 PROL 64 ARG NH1 NC2 -0.800000 14.0070 0 + 5356 PROL 64 ARG HH11 HC 0.460000 1.00800 0 + 5357 PROL 64 ARG HH12 HC 0.460000 1.00800 0 + 5358 PROL 64 ARG NH2 NC2 -0.800000 14.0070 0 + 5359 PROL 64 ARG HH21 HC 0.460000 1.00800 0 + 5360 PROL 64 ARG HH22 HC 0.460000 1.00800 0 + 5361 PROL 64 ARG C C 0.510000 12.0110 0 + 5362 PROL 64 ARG O O -0.510000 15.9990 0 + 5363 PROL 65 ALA N NH1 -0.470000 14.0070 0 + 5364 PROL 65 ALA HN H 0.310000 1.00800 0 + 5365 PROL 65 ALA CA CT1 0.700000E-01 12.0110 0 + 5366 PROL 65 ALA HA HB1 0.900000E-01 1.00800 0 + 5367 PROL 65 ALA CB CT3 -0.270000 12.0110 0 + 5368 PROL 65 ALA HB1 HA3 0.900000E-01 1.00800 0 + 5369 PROL 65 ALA HB2 HA3 0.900000E-01 1.00800 0 + 5370 PROL 65 ALA HB3 HA3 0.900000E-01 1.00800 0 + 5371 PROL 65 ALA C C 0.510000 12.0110 0 + 5372 PROL 65 ALA O O -0.510000 15.9990 0 + 5373 PROL 66 LEU N NH1 -0.470000 14.0070 0 + 5374 PROL 66 LEU HN H 0.310000 1.00800 0 + 5375 PROL 66 LEU CA CT1 0.700000E-01 12.0110 0 + 5376 PROL 66 LEU HA HB1 0.900000E-01 1.00800 0 + 5377 PROL 66 LEU CB CT2 -0.180000 12.0110 0 + 5378 PROL 66 LEU HB1 HA2 0.900000E-01 1.00800 0 + 5379 PROL 66 LEU HB2 HA2 0.900000E-01 1.00800 0 + 5380 PROL 66 LEU CG CT1 -0.900000E-01 12.0110 0 + 5381 PROL 66 LEU HG HA1 0.900000E-01 1.00800 0 + 5382 PROL 66 LEU CD1 CT3 -0.270000 12.0110 0 + 5383 PROL 66 LEU HD11 HA3 0.900000E-01 1.00800 0 + 5384 PROL 66 LEU HD12 HA3 0.900000E-01 1.00800 0 + 5385 PROL 66 LEU HD13 HA3 0.900000E-01 1.00800 0 + 5386 PROL 66 LEU CD2 CT3 -0.270000 12.0110 0 + 5387 PROL 66 LEU HD21 HA3 0.900000E-01 1.00800 0 + 5388 PROL 66 LEU HD22 HA3 0.900000E-01 1.00800 0 + 5389 PROL 66 LEU HD23 HA3 0.900000E-01 1.00800 0 + 5390 PROL 66 LEU C C 0.510000 12.0110 0 + 5391 PROL 66 LEU O O -0.510000 15.9990 0 + 5392 PROL 67 TRP N NH1 -0.470000 14.0070 0 + 5393 PROL 67 TRP HN H 0.310000 1.00800 0 + 5394 PROL 67 TRP CA CT1 0.700000E-01 12.0110 0 + 5395 PROL 67 TRP HA HB1 0.900000E-01 1.00800 0 + 5396 PROL 67 TRP CB CT2 -0.180000 12.0110 0 + 5397 PROL 67 TRP HB1 HA2 0.900000E-01 1.00800 0 + 5398 PROL 67 TRP HB2 HA2 0.900000E-01 1.00800 0 + 5399 PROL 67 TRP CG CY -0.300000E-01 12.0110 0 + 5400 PROL 67 TRP CD1 CA -0.150000 12.0110 0 + 5401 PROL 67 TRP HD1 HP 0.220000 1.00800 0 + 5402 PROL 67 TRP NE1 NY -0.510000 14.0070 0 + 5403 PROL 67 TRP HE1 H 0.370000 1.00800 0 + 5404 PROL 67 TRP CE2 CPT 0.240000 12.0110 0 + 5405 PROL 67 TRP CD2 CPT 0.110000 12.0110 0 + 5406 PROL 67 TRP CE3 CAI -0.250000 12.0110 0 + 5407 PROL 67 TRP HE3 HP 0.170000 1.00800 0 + 5408 PROL 67 TRP CZ3 CA -0.200000 12.0110 0 + 5409 PROL 67 TRP HZ3 HP 0.140000 1.00800 0 + 5410 PROL 67 TRP CZ2 CAI -0.270000 12.0110 0 + 5411 PROL 67 TRP HZ2 HP 0.160000 1.00800 0 + 5412 PROL 67 TRP CH2 CA -0.140000 12.0110 0 + 5413 PROL 67 TRP HH2 HP 0.140000 1.00800 0 + 5414 PROL 67 TRP C C 0.510000 12.0110 0 + 5415 PROL 67 TRP O O -0.510000 15.9990 0 + 5416 PROL 68 TRP N NH1 -0.470000 14.0070 0 + 5417 PROL 68 TRP HN H 0.310000 1.00800 0 + 5418 PROL 68 TRP CA CT1 0.700000E-01 12.0110 0 + 5419 PROL 68 TRP HA HB1 0.900000E-01 1.00800 0 + 5420 PROL 68 TRP CB CT2 -0.180000 12.0110 0 + 5421 PROL 68 TRP HB1 HA2 0.900000E-01 1.00800 0 + 5422 PROL 68 TRP HB2 HA2 0.900000E-01 1.00800 0 + 5423 PROL 68 TRP CG CY -0.300000E-01 12.0110 0 + 5424 PROL 68 TRP CD1 CA -0.150000 12.0110 0 + 5425 PROL 68 TRP HD1 HP 0.220000 1.00800 0 + 5426 PROL 68 TRP NE1 NY -0.510000 14.0070 0 + 5427 PROL 68 TRP HE1 H 0.370000 1.00800 0 + 5428 PROL 68 TRP CE2 CPT 0.240000 12.0110 0 + 5429 PROL 68 TRP CD2 CPT 0.110000 12.0110 0 + 5430 PROL 68 TRP CE3 CAI -0.250000 12.0110 0 + 5431 PROL 68 TRP HE3 HP 0.170000 1.00800 0 + 5432 PROL 68 TRP CZ3 CA -0.200000 12.0110 0 + 5433 PROL 68 TRP HZ3 HP 0.140000 1.00800 0 + 5434 PROL 68 TRP CZ2 CAI -0.270000 12.0110 0 + 5435 PROL 68 TRP HZ2 HP 0.160000 1.00800 0 + 5436 PROL 68 TRP CH2 CA -0.140000 12.0110 0 + 5437 PROL 68 TRP HH2 HP 0.140000 1.00800 0 + 5438 PROL 68 TRP C C 0.510000 12.0110 0 + 5439 PROL 68 TRP O O -0.510000 15.9990 0 + 5440 PROL 69 SER N NH1 -0.470000 14.0070 0 + 5441 PROL 69 SER HN H 0.310000 1.00800 0 + 5442 PROL 69 SER CA CT1 0.700000E-01 12.0110 0 + 5443 PROL 69 SER HA HB1 0.900000E-01 1.00800 0 + 5444 PROL 69 SER CB CT2 0.500000E-01 12.0110 0 + 5445 PROL 69 SER HB1 HA2 0.900000E-01 1.00800 0 + 5446 PROL 69 SER HB2 HA2 0.900000E-01 1.00800 0 + 5447 PROL 69 SER OG OH1 -0.660000 15.9990 0 + 5448 PROL 69 SER HG1 H 0.430000 1.00800 0 + 5449 PROL 69 SER C C 0.510000 12.0110 0 + 5450 PROL 69 SER O O -0.510000 15.9990 0 + 5451 PROL 70 VAL N NH1 -0.470000 14.0070 0 + 5452 PROL 70 VAL HN H 0.310000 1.00800 0 + 5453 PROL 70 VAL CA CT1 0.700000E-01 12.0110 0 + 5454 PROL 70 VAL HA HB1 0.900000E-01 1.00800 0 + 5455 PROL 70 VAL CB CT1 -0.900000E-01 12.0110 0 + 5456 PROL 70 VAL HB HA1 0.900000E-01 1.00800 0 + 5457 PROL 70 VAL CG1 CT3 -0.270000 12.0110 0 + 5458 PROL 70 VAL HG11 HA3 0.900000E-01 1.00800 0 + 5459 PROL 70 VAL HG12 HA3 0.900000E-01 1.00800 0 + 5460 PROL 70 VAL HG13 HA3 0.900000E-01 1.00800 0 + 5461 PROL 70 VAL CG2 CT3 -0.270000 12.0110 0 + 5462 PROL 70 VAL HG21 HA3 0.900000E-01 1.00800 0 + 5463 PROL 70 VAL HG22 HA3 0.900000E-01 1.00800 0 + 5464 PROL 70 VAL HG23 HA3 0.900000E-01 1.00800 0 + 5465 PROL 70 VAL C C 0.510000 12.0110 0 + 5466 PROL 70 VAL O O -0.510000 15.9990 0 + 5467 PROL 71 GLU N NH1 -0.470000 14.0070 0 + 5468 PROL 71 GLU HN H 0.310000 1.00800 0 + 5469 PROL 71 GLU CA CT1 0.700000E-01 12.0110 0 + 5470 PROL 71 GLU HA HB1 0.900000E-01 1.00800 0 + 5471 PROL 71 GLU CB CT2A -0.180000 12.0110 0 + 5472 PROL 71 GLU HB1 HA2 0.900000E-01 1.00800 0 + 5473 PROL 71 GLU HB2 HA2 0.900000E-01 1.00800 0 + 5474 PROL 71 GLU CG CT2 -0.210000 12.0110 0 + 5475 PROL 71 GLU HG1 HA2 0.900000E-01 1.00800 0 + 5476 PROL 71 GLU HG2 HA2 0.900000E-01 1.00800 0 + 5477 PROL 71 GLU CD CD 0.750000 12.0110 0 + 5478 PROL 71 GLU OE1 OB -0.550000 15.9990 0 + 5479 PROL 71 GLU OE2 OH1 -0.610000 15.9990 0 + 5480 PROL 71 GLU HE2 H 0.440000 1.00800 0 + 5481 PROL 71 GLU C C 0.510000 12.0110 0 + 5482 PROL 71 GLU O O -0.510000 15.9990 0 + 5483 PROL 72 THR N NH1 -0.470000 14.0070 0 + 5484 PROL 72 THR HN H 0.310000 1.00800 0 + 5485 PROL 72 THR CA CT1 0.700000E-01 12.0110 0 + 5486 PROL 72 THR HA HB1 0.900000E-01 1.00800 0 + 5487 PROL 72 THR CB CT1 0.140000 12.0110 0 + 5488 PROL 72 THR HB HA1 0.900000E-01 1.00800 0 + 5489 PROL 72 THR OG1 OH1 -0.660000 15.9990 0 + 5490 PROL 72 THR HG1 H 0.430000 1.00800 0 + 5491 PROL 72 THR CG2 CT3 -0.270000 12.0110 0 + 5492 PROL 72 THR HG21 HA3 0.900000E-01 1.00800 0 + 5493 PROL 72 THR HG22 HA3 0.900000E-01 1.00800 0 + 5494 PROL 72 THR HG23 HA3 0.900000E-01 1.00800 0 + 5495 PROL 72 THR C C 0.510000 12.0110 0 + 5496 PROL 72 THR O O -0.510000 15.9990 0 + 5497 PROL 73 ALA N NH1 -0.470000 14.0070 0 + 5498 PROL 73 ALA HN H 0.310000 1.00800 0 + 5499 PROL 73 ALA CA CT1 0.700000E-01 12.0110 0 + 5500 PROL 73 ALA HA HB1 0.900000E-01 1.00800 0 + 5501 PROL 73 ALA CB CT3 -0.270000 12.0110 0 + 5502 PROL 73 ALA HB1 HA3 0.900000E-01 1.00800 0 + 5503 PROL 73 ALA HB2 HA3 0.900000E-01 1.00800 0 + 5504 PROL 73 ALA HB3 HA3 0.900000E-01 1.00800 0 + 5505 PROL 73 ALA C C 0.510000 12.0110 0 + 5506 PROL 73 ALA O O -0.510000 15.9990 0 + 5507 PROL 74 THR N NH1 -0.470000 14.0070 0 + 5508 PROL 74 THR HN H 0.310000 1.00800 0 + 5509 PROL 74 THR CA CT1 0.700000E-01 12.0110 0 + 5510 PROL 74 THR HA HB1 0.900000E-01 1.00800 0 + 5511 PROL 74 THR CB CT1 0.140000 12.0110 0 + 5512 PROL 74 THR HB HA1 0.900000E-01 1.00800 0 + 5513 PROL 74 THR OG1 OH1 -0.660000 15.9990 0 + 5514 PROL 74 THR HG1 H 0.430000 1.00800 0 + 5515 PROL 74 THR CG2 CT3 -0.270000 12.0110 0 + 5516 PROL 74 THR HG21 HA3 0.900000E-01 1.00800 0 + 5517 PROL 74 THR HG22 HA3 0.900000E-01 1.00800 0 + 5518 PROL 74 THR HG23 HA3 0.900000E-01 1.00800 0 + 5519 PROL 74 THR C C 0.510000 12.0110 0 + 5520 PROL 74 THR O O -0.510000 15.9990 0 + 5521 PROL 75 THR N NH1 -0.470000 14.0070 0 + 5522 PROL 75 THR HN H 0.310000 1.00800 0 + 5523 PROL 75 THR CA CT1 0.700000E-01 12.0110 0 + 5524 PROL 75 THR HA HB1 0.900000E-01 1.00800 0 + 5525 PROL 75 THR CB CT1 0.140000 12.0110 0 + 5526 PROL 75 THR HB HA1 0.900000E-01 1.00800 0 + 5527 PROL 75 THR OG1 OH1 -0.660000 15.9990 0 + 5528 PROL 75 THR HG1 H 0.430000 1.00800 0 + 5529 PROL 75 THR CG2 CT3 -0.270000 12.0110 0 + 5530 PROL 75 THR HG21 HA3 0.900000E-01 1.00800 0 + 5531 PROL 75 THR HG22 HA3 0.900000E-01 1.00800 0 + 5532 PROL 75 THR HG23 HA3 0.900000E-01 1.00800 0 + 5533 PROL 75 THR C C 0.510000 12.0110 0 + 5534 PROL 75 THR O O -0.510000 15.9990 0 + 5535 PROL 76 VAL N NH1 -0.470000 14.0070 0 + 5536 PROL 76 VAL HN H 0.310000 1.00800 0 + 5537 PROL 76 VAL CA CT1 0.700000E-01 12.0110 0 + 5538 PROL 76 VAL HA HB1 0.900000E-01 1.00800 0 + 5539 PROL 76 VAL CB CT1 -0.900000E-01 12.0110 0 + 5540 PROL 76 VAL HB HA1 0.900000E-01 1.00800 0 + 5541 PROL 76 VAL CG1 CT3 -0.270000 12.0110 0 + 5542 PROL 76 VAL HG11 HA3 0.900000E-01 1.00800 0 + 5543 PROL 76 VAL HG12 HA3 0.900000E-01 1.00800 0 + 5544 PROL 76 VAL HG13 HA3 0.900000E-01 1.00800 0 + 5545 PROL 76 VAL CG2 CT3 -0.270000 12.0110 0 + 5546 PROL 76 VAL HG21 HA3 0.900000E-01 1.00800 0 + 5547 PROL 76 VAL HG22 HA3 0.900000E-01 1.00800 0 + 5548 PROL 76 VAL HG23 HA3 0.900000E-01 1.00800 0 + 5549 PROL 76 VAL C C 0.510000 12.0110 0 + 5550 PROL 76 VAL O O -0.510000 15.9990 0 + 5551 PROL 77 GLY N NH1 -0.470000 14.0070 0 + 5552 PROL 77 GLY HN H 0.310000 1.00800 0 + 5553 PROL 77 GLY CA CT2 -0.200000E-01 12.0110 0 + 5554 PROL 77 GLY HA1 HB2 0.900000E-01 1.00800 0 + 5555 PROL 77 GLY HA2 HB2 0.900000E-01 1.00800 0 + 5556 PROL 77 GLY C C 0.510000 12.0110 0 + 5557 PROL 77 GLY O O -0.510000 15.9990 0 + 5558 PROL 78 TYR N NH1 -0.470000 14.0070 0 + 5559 PROL 78 TYR HN H 0.310000 1.00800 0 + 5560 PROL 78 TYR CA CT1 0.700000E-01 12.0110 0 + 5561 PROL 78 TYR HA HB1 0.900000E-01 1.00800 0 + 5562 PROL 78 TYR CB CT2 -0.180000 12.0110 0 + 5563 PROL 78 TYR HB1 HA2 0.900000E-01 1.00800 0 + 5564 PROL 78 TYR HB2 HA2 0.900000E-01 1.00800 0 + 5565 PROL 78 TYR CG CA 0.00000 12.0110 0 + 5566 PROL 78 TYR CD1 CA -0.115000 12.0110 0 + 5567 PROL 78 TYR HD1 HP 0.115000 1.00800 0 + 5568 PROL 78 TYR CE1 CA -0.115000 12.0110 0 + 5569 PROL 78 TYR HE1 HP 0.115000 1.00800 0 + 5570 PROL 78 TYR CZ CA 0.110000 12.0110 0 + 5571 PROL 78 TYR OH OH1 -0.540000 15.9990 0 + 5572 PROL 78 TYR HH H 0.430000 1.00800 0 + 5573 PROL 78 TYR CD2 CA -0.115000 12.0110 0 + 5574 PROL 78 TYR HD2 HP 0.115000 1.00800 0 + 5575 PROL 78 TYR CE2 CA -0.115000 12.0110 0 + 5576 PROL 78 TYR HE2 HP 0.115000 1.00800 0 + 5577 PROL 78 TYR C C 0.510000 12.0110 0 + 5578 PROL 78 TYR O O -0.510000 15.9990 0 + 5579 PROL 79 GLY N NH1 -0.470000 14.0070 0 + 5580 PROL 79 GLY HN H 0.310000 1.00800 0 + 5581 PROL 79 GLY CA CT2 -0.200000E-01 12.0110 0 + 5582 PROL 79 GLY HA1 HB2 0.900000E-01 1.00800 0 + 5583 PROL 79 GLY HA2 HB2 0.900000E-01 1.00800 0 + 5584 PROL 79 GLY C C 0.510000 12.0110 0 + 5585 PROL 79 GLY O O -0.510000 15.9990 0 + 5586 PROL 80 ASP N NH1 -0.470000 14.0070 0 + 5587 PROL 80 ASP HN H 0.310000 1.00800 0 + 5588 PROL 80 ASP CA CT1 0.700000E-01 12.0110 0 + 5589 PROL 80 ASP HA HB1 0.900000E-01 1.00800 0 + 5590 PROL 80 ASP CB CT2A -0.280000 12.0110 0 + 5591 PROL 80 ASP HB1 HA2 0.900000E-01 1.00800 0 + 5592 PROL 80 ASP HB2 HA2 0.900000E-01 1.00800 0 + 5593 PROL 80 ASP CG CC 0.620000 12.0110 0 + 5594 PROL 80 ASP OD1 OC -0.760000 15.9990 0 + 5595 PROL 80 ASP OD2 OC -0.760000 15.9990 0 + 5596 PROL 80 ASP C C 0.510000 12.0110 0 + 5597 PROL 80 ASP O O -0.510000 15.9990 0 + 5598 PROL 81 LEU N NH1 -0.470000 14.0070 0 + 5599 PROL 81 LEU HN H 0.310000 1.00800 0 + 5600 PROL 81 LEU CA CT1 0.700000E-01 12.0110 0 + 5601 PROL 81 LEU HA HB1 0.900000E-01 1.00800 0 + 5602 PROL 81 LEU CB CT2 -0.180000 12.0110 0 + 5603 PROL 81 LEU HB1 HA2 0.900000E-01 1.00800 0 + 5604 PROL 81 LEU HB2 HA2 0.900000E-01 1.00800 0 + 5605 PROL 81 LEU CG CT1 -0.900000E-01 12.0110 0 + 5606 PROL 81 LEU HG HA1 0.900000E-01 1.00800 0 + 5607 PROL 81 LEU CD1 CT3 -0.270000 12.0110 0 + 5608 PROL 81 LEU HD11 HA3 0.900000E-01 1.00800 0 + 5609 PROL 81 LEU HD12 HA3 0.900000E-01 1.00800 0 + 5610 PROL 81 LEU HD13 HA3 0.900000E-01 1.00800 0 + 5611 PROL 81 LEU CD2 CT3 -0.270000 12.0110 0 + 5612 PROL 81 LEU HD21 HA3 0.900000E-01 1.00800 0 + 5613 PROL 81 LEU HD22 HA3 0.900000E-01 1.00800 0 + 5614 PROL 81 LEU HD23 HA3 0.900000E-01 1.00800 0 + 5615 PROL 81 LEU C C 0.510000 12.0110 0 + 5616 PROL 81 LEU O O -0.510000 15.9990 0 + 5617 PROL 82 TYR N NH1 -0.470000 14.0070 0 + 5618 PROL 82 TYR HN H 0.310000 1.00800 0 + 5619 PROL 82 TYR CA CT1 0.700000E-01 12.0110 0 + 5620 PROL 82 TYR HA HB1 0.900000E-01 1.00800 0 + 5621 PROL 82 TYR CB CT2 -0.180000 12.0110 0 + 5622 PROL 82 TYR HB1 HA2 0.900000E-01 1.00800 0 + 5623 PROL 82 TYR HB2 HA2 0.900000E-01 1.00800 0 + 5624 PROL 82 TYR CG CA 0.00000 12.0110 0 + 5625 PROL 82 TYR CD1 CA -0.115000 12.0110 0 + 5626 PROL 82 TYR HD1 HP 0.115000 1.00800 0 + 5627 PROL 82 TYR CE1 CA -0.115000 12.0110 0 + 5628 PROL 82 TYR HE1 HP 0.115000 1.00800 0 + 5629 PROL 82 TYR CZ CA 0.110000 12.0110 0 + 5630 PROL 82 TYR OH OH1 -0.540000 15.9990 0 + 5631 PROL 82 TYR HH H 0.430000 1.00800 0 + 5632 PROL 82 TYR CD2 CA -0.115000 12.0110 0 + 5633 PROL 82 TYR HD2 HP 0.115000 1.00800 0 + 5634 PROL 82 TYR CE2 CA -0.115000 12.0110 0 + 5635 PROL 82 TYR HE2 HP 0.115000 1.00800 0 + 5636 PROL 82 TYR C C 0.510000 12.0110 0 + 5637 PROL 82 TYR O O -0.510000 15.9990 0 + 5638 PROL 83 PRO N N -0.290000 14.0070 0 + 5639 PROL 83 PRO CD CP3 0.00000 12.0110 0 + 5640 PROL 83 PRO HD1 HA2 0.900000E-01 1.00800 0 + 5641 PROL 83 PRO HD2 HA2 0.900000E-01 1.00800 0 + 5642 PROL 83 PRO CA CP1 0.200000E-01 12.0110 0 + 5643 PROL 83 PRO HA HB1 0.900000E-01 1.00800 0 + 5644 PROL 83 PRO CB CP2 -0.180000 12.0110 0 + 5645 PROL 83 PRO HB1 HA2 0.900000E-01 1.00800 0 + 5646 PROL 83 PRO HB2 HA2 0.900000E-01 1.00800 0 + 5647 PROL 83 PRO CG CP2 -0.180000 12.0110 0 + 5648 PROL 83 PRO HG1 HA2 0.900000E-01 1.00800 0 + 5649 PROL 83 PRO HG2 HA2 0.900000E-01 1.00800 0 + 5650 PROL 83 PRO C C 0.510000 12.0110 0 + 5651 PROL 83 PRO O O -0.510000 15.9990 0 + 5652 PROL 84 VAL N NH1 -0.470000 14.0070 0 + 5653 PROL 84 VAL HN H 0.310000 1.00800 0 + 5654 PROL 84 VAL CA CT1 0.700000E-01 12.0110 0 + 5655 PROL 84 VAL HA HB1 0.900000E-01 1.00800 0 + 5656 PROL 84 VAL CB CT1 -0.900000E-01 12.0110 0 + 5657 PROL 84 VAL HB HA1 0.900000E-01 1.00800 0 + 5658 PROL 84 VAL CG1 CT3 -0.270000 12.0110 0 + 5659 PROL 84 VAL HG11 HA3 0.900000E-01 1.00800 0 + 5660 PROL 84 VAL HG12 HA3 0.900000E-01 1.00800 0 + 5661 PROL 84 VAL HG13 HA3 0.900000E-01 1.00800 0 + 5662 PROL 84 VAL CG2 CT3 -0.270000 12.0110 0 + 5663 PROL 84 VAL HG21 HA3 0.900000E-01 1.00800 0 + 5664 PROL 84 VAL HG22 HA3 0.900000E-01 1.00800 0 + 5665 PROL 84 VAL HG23 HA3 0.900000E-01 1.00800 0 + 5666 PROL 84 VAL C C 0.510000 12.0110 0 + 5667 PROL 84 VAL O O -0.510000 15.9990 0 + 5668 PROL 85 THR N NH1 -0.470000 14.0070 0 + 5669 PROL 85 THR HN H 0.310000 1.00800 0 + 5670 PROL 85 THR CA CT1 0.700000E-01 12.0110 0 + 5671 PROL 85 THR HA HB1 0.900000E-01 1.00800 0 + 5672 PROL 85 THR CB CT1 0.140000 12.0110 0 + 5673 PROL 85 THR HB HA1 0.900000E-01 1.00800 0 + 5674 PROL 85 THR OG1 OH1 -0.660000 15.9990 0 + 5675 PROL 85 THR HG1 H 0.430000 1.00800 0 + 5676 PROL 85 THR CG2 CT3 -0.270000 12.0110 0 + 5677 PROL 85 THR HG21 HA3 0.900000E-01 1.00800 0 + 5678 PROL 85 THR HG22 HA3 0.900000E-01 1.00800 0 + 5679 PROL 85 THR HG23 HA3 0.900000E-01 1.00800 0 + 5680 PROL 85 THR C C 0.510000 12.0110 0 + 5681 PROL 85 THR O O -0.510000 15.9990 0 + 5682 PROL 86 LEU N NH1 -0.470000 14.0070 0 + 5683 PROL 86 LEU HN H 0.310000 1.00800 0 + 5684 PROL 86 LEU CA CT1 0.700000E-01 12.0110 0 + 5685 PROL 86 LEU HA HB1 0.900000E-01 1.00800 0 + 5686 PROL 86 LEU CB CT2 -0.180000 12.0110 0 + 5687 PROL 86 LEU HB1 HA2 0.900000E-01 1.00800 0 + 5688 PROL 86 LEU HB2 HA2 0.900000E-01 1.00800 0 + 5689 PROL 86 LEU CG CT1 -0.900000E-01 12.0110 0 + 5690 PROL 86 LEU HG HA1 0.900000E-01 1.00800 0 + 5691 PROL 86 LEU CD1 CT3 -0.270000 12.0110 0 + 5692 PROL 86 LEU HD11 HA3 0.900000E-01 1.00800 0 + 5693 PROL 86 LEU HD12 HA3 0.900000E-01 1.00800 0 + 5694 PROL 86 LEU HD13 HA3 0.900000E-01 1.00800 0 + 5695 PROL 86 LEU CD2 CT3 -0.270000 12.0110 0 + 5696 PROL 86 LEU HD21 HA3 0.900000E-01 1.00800 0 + 5697 PROL 86 LEU HD22 HA3 0.900000E-01 1.00800 0 + 5698 PROL 86 LEU HD23 HA3 0.900000E-01 1.00800 0 + 5699 PROL 86 LEU C C 0.510000 12.0110 0 + 5700 PROL 86 LEU O O -0.510000 15.9990 0 + 5701 PROL 87 TRP N NH1 -0.470000 14.0070 0 + 5702 PROL 87 TRP HN H 0.310000 1.00800 0 + 5703 PROL 87 TRP CA CT1 0.700000E-01 12.0110 0 + 5704 PROL 87 TRP HA HB1 0.900000E-01 1.00800 0 + 5705 PROL 87 TRP CB CT2 -0.180000 12.0110 0 + 5706 PROL 87 TRP HB1 HA2 0.900000E-01 1.00800 0 + 5707 PROL 87 TRP HB2 HA2 0.900000E-01 1.00800 0 + 5708 PROL 87 TRP CG CY -0.300000E-01 12.0110 0 + 5709 PROL 87 TRP CD1 CA -0.150000 12.0110 0 + 5710 PROL 87 TRP HD1 HP 0.220000 1.00800 0 + 5711 PROL 87 TRP NE1 NY -0.510000 14.0070 0 + 5712 PROL 87 TRP HE1 H 0.370000 1.00800 0 + 5713 PROL 87 TRP CE2 CPT 0.240000 12.0110 0 + 5714 PROL 87 TRP CD2 CPT 0.110000 12.0110 0 + 5715 PROL 87 TRP CE3 CAI -0.250000 12.0110 0 + 5716 PROL 87 TRP HE3 HP 0.170000 1.00800 0 + 5717 PROL 87 TRP CZ3 CA -0.200000 12.0110 0 + 5718 PROL 87 TRP HZ3 HP 0.140000 1.00800 0 + 5719 PROL 87 TRP CZ2 CAI -0.270000 12.0110 0 + 5720 PROL 87 TRP HZ2 HP 0.160000 1.00800 0 + 5721 PROL 87 TRP CH2 CA -0.140000 12.0110 0 + 5722 PROL 87 TRP HH2 HP 0.140000 1.00800 0 + 5723 PROL 87 TRP C C 0.510000 12.0110 0 + 5724 PROL 87 TRP O O -0.510000 15.9990 0 + 5725 PROL 88 GLY N NH1 -0.470000 14.0070 0 + 5726 PROL 88 GLY HN H 0.310000 1.00800 0 + 5727 PROL 88 GLY CA CT2 -0.200000E-01 12.0110 0 + 5728 PROL 88 GLY HA1 HB2 0.900000E-01 1.00800 0 + 5729 PROL 88 GLY HA2 HB2 0.900000E-01 1.00800 0 + 5730 PROL 88 GLY C C 0.510000 12.0110 0 + 5731 PROL 88 GLY O O -0.510000 15.9990 0 + 5732 PROL 89 ARG N NH1 -0.470000 14.0070 0 + 5733 PROL 89 ARG HN H 0.310000 1.00800 0 + 5734 PROL 89 ARG CA CT1 0.700000E-01 12.0110 0 + 5735 PROL 89 ARG HA HB1 0.900000E-01 1.00800 0 + 5736 PROL 89 ARG CB CT2 -0.180000 12.0110 0 + 5737 PROL 89 ARG HB1 HA2 0.900000E-01 1.00800 0 + 5738 PROL 89 ARG HB2 HA2 0.900000E-01 1.00800 0 + 5739 PROL 89 ARG CG CT2 -0.180000 12.0110 0 + 5740 PROL 89 ARG HG1 HA2 0.900000E-01 1.00800 0 + 5741 PROL 89 ARG HG2 HA2 0.900000E-01 1.00800 0 + 5742 PROL 89 ARG CD CT2 0.200000 12.0110 0 + 5743 PROL 89 ARG HD1 HA2 0.900000E-01 1.00800 0 + 5744 PROL 89 ARG HD2 HA2 0.900000E-01 1.00800 0 + 5745 PROL 89 ARG NE NC2 -0.700000 14.0070 0 + 5746 PROL 89 ARG HE HC 0.440000 1.00800 0 + 5747 PROL 89 ARG CZ C 0.640000 12.0110 0 + 5748 PROL 89 ARG NH1 NC2 -0.800000 14.0070 0 + 5749 PROL 89 ARG HH11 HC 0.460000 1.00800 0 + 5750 PROL 89 ARG HH12 HC 0.460000 1.00800 0 + 5751 PROL 89 ARG NH2 NC2 -0.800000 14.0070 0 + 5752 PROL 89 ARG HH21 HC 0.460000 1.00800 0 + 5753 PROL 89 ARG HH22 HC 0.460000 1.00800 0 + 5754 PROL 89 ARG C C 0.510000 12.0110 0 + 5755 PROL 89 ARG O O -0.510000 15.9990 0 + 5756 PROL 90 CYS N NH1 -0.470000 14.0070 0 + 5757 PROL 90 CYS HN H 0.310000 1.00800 0 + 5758 PROL 90 CYS CA CT1 0.700000E-01 12.0110 0 + 5759 PROL 90 CYS HA HB1 0.900000E-01 1.00800 0 + 5760 PROL 90 CYS CB CT2 -0.110000 12.0110 0 + 5761 PROL 90 CYS HB1 HA2 0.900000E-01 1.00800 0 + 5762 PROL 90 CYS HB2 HA2 0.900000E-01 1.00800 0 + 5763 PROL 90 CYS SG S -0.230000 32.0600 0 + 5764 PROL 90 CYS HG1 HS 0.160000 1.00800 0 + 5765 PROL 90 CYS C C 0.510000 12.0110 0 + 5766 PROL 90 CYS O O -0.510000 15.9990 0 + 5767 PROL 91 VAL N NH1 -0.470000 14.0070 0 + 5768 PROL 91 VAL HN H 0.310000 1.00800 0 + 5769 PROL 91 VAL CA CT1 0.700000E-01 12.0110 0 + 5770 PROL 91 VAL HA HB1 0.900000E-01 1.00800 0 + 5771 PROL 91 VAL CB CT1 -0.900000E-01 12.0110 0 + 5772 PROL 91 VAL HB HA1 0.900000E-01 1.00800 0 + 5773 PROL 91 VAL CG1 CT3 -0.270000 12.0110 0 + 5774 PROL 91 VAL HG11 HA3 0.900000E-01 1.00800 0 + 5775 PROL 91 VAL HG12 HA3 0.900000E-01 1.00800 0 + 5776 PROL 91 VAL HG13 HA3 0.900000E-01 1.00800 0 + 5777 PROL 91 VAL CG2 CT3 -0.270000 12.0110 0 + 5778 PROL 91 VAL HG21 HA3 0.900000E-01 1.00800 0 + 5779 PROL 91 VAL HG22 HA3 0.900000E-01 1.00800 0 + 5780 PROL 91 VAL HG23 HA3 0.900000E-01 1.00800 0 + 5781 PROL 91 VAL C C 0.510000 12.0110 0 + 5782 PROL 91 VAL O O -0.510000 15.9990 0 + 5783 PROL 92 ALA N NH1 -0.470000 14.0070 0 + 5784 PROL 92 ALA HN H 0.310000 1.00800 0 + 5785 PROL 92 ALA CA CT1 0.700000E-01 12.0110 0 + 5786 PROL 92 ALA HA HB1 0.900000E-01 1.00800 0 + 5787 PROL 92 ALA CB CT3 -0.270000 12.0110 0 + 5788 PROL 92 ALA HB1 HA3 0.900000E-01 1.00800 0 + 5789 PROL 92 ALA HB2 HA3 0.900000E-01 1.00800 0 + 5790 PROL 92 ALA HB3 HA3 0.900000E-01 1.00800 0 + 5791 PROL 92 ALA C C 0.510000 12.0110 0 + 5792 PROL 92 ALA O O -0.510000 15.9990 0 + 5793 PROL 93 VAL N NH1 -0.470000 14.0070 0 + 5794 PROL 93 VAL HN H 0.310000 1.00800 0 + 5795 PROL 93 VAL CA CT1 0.700000E-01 12.0110 0 + 5796 PROL 93 VAL HA HB1 0.900000E-01 1.00800 0 + 5797 PROL 93 VAL CB CT1 -0.900000E-01 12.0110 0 + 5798 PROL 93 VAL HB HA1 0.900000E-01 1.00800 0 + 5799 PROL 93 VAL CG1 CT3 -0.270000 12.0110 0 + 5800 PROL 93 VAL HG11 HA3 0.900000E-01 1.00800 0 + 5801 PROL 93 VAL HG12 HA3 0.900000E-01 1.00800 0 + 5802 PROL 93 VAL HG13 HA3 0.900000E-01 1.00800 0 + 5803 PROL 93 VAL CG2 CT3 -0.270000 12.0110 0 + 5804 PROL 93 VAL HG21 HA3 0.900000E-01 1.00800 0 + 5805 PROL 93 VAL HG22 HA3 0.900000E-01 1.00800 0 + 5806 PROL 93 VAL HG23 HA3 0.900000E-01 1.00800 0 + 5807 PROL 93 VAL C C 0.510000 12.0110 0 + 5808 PROL 93 VAL O O -0.510000 15.9990 0 + 5809 PROL 94 VAL N NH1 -0.470000 14.0070 0 + 5810 PROL 94 VAL HN H 0.310000 1.00800 0 + 5811 PROL 94 VAL CA CT1 0.700000E-01 12.0110 0 + 5812 PROL 94 VAL HA HB1 0.900000E-01 1.00800 0 + 5813 PROL 94 VAL CB CT1 -0.900000E-01 12.0110 0 + 5814 PROL 94 VAL HB HA1 0.900000E-01 1.00800 0 + 5815 PROL 94 VAL CG1 CT3 -0.270000 12.0110 0 + 5816 PROL 94 VAL HG11 HA3 0.900000E-01 1.00800 0 + 5817 PROL 94 VAL HG12 HA3 0.900000E-01 1.00800 0 + 5818 PROL 94 VAL HG13 HA3 0.900000E-01 1.00800 0 + 5819 PROL 94 VAL CG2 CT3 -0.270000 12.0110 0 + 5820 PROL 94 VAL HG21 HA3 0.900000E-01 1.00800 0 + 5821 PROL 94 VAL HG22 HA3 0.900000E-01 1.00800 0 + 5822 PROL 94 VAL HG23 HA3 0.900000E-01 1.00800 0 + 5823 PROL 94 VAL C C 0.510000 12.0110 0 + 5824 PROL 94 VAL O O -0.510000 15.9990 0 + 5825 PROL 95 VAL N NH1 -0.470000 14.0070 0 + 5826 PROL 95 VAL HN H 0.310000 1.00800 0 + 5827 PROL 95 VAL CA CT1 0.700000E-01 12.0110 0 + 5828 PROL 95 VAL HA HB1 0.900000E-01 1.00800 0 + 5829 PROL 95 VAL CB CT1 -0.900000E-01 12.0110 0 + 5830 PROL 95 VAL HB HA1 0.900000E-01 1.00800 0 + 5831 PROL 95 VAL CG1 CT3 -0.270000 12.0110 0 + 5832 PROL 95 VAL HG11 HA3 0.900000E-01 1.00800 0 + 5833 PROL 95 VAL HG12 HA3 0.900000E-01 1.00800 0 + 5834 PROL 95 VAL HG13 HA3 0.900000E-01 1.00800 0 + 5835 PROL 95 VAL CG2 CT3 -0.270000 12.0110 0 + 5836 PROL 95 VAL HG21 HA3 0.900000E-01 1.00800 0 + 5837 PROL 95 VAL HG22 HA3 0.900000E-01 1.00800 0 + 5838 PROL 95 VAL HG23 HA3 0.900000E-01 1.00800 0 + 5839 PROL 95 VAL C C 0.510000 12.0110 0 + 5840 PROL 95 VAL O O -0.510000 15.9990 0 + 5841 PROL 96 MET N NH1 -0.470000 14.0070 0 + 5842 PROL 96 MET HN H 0.310000 1.00800 0 + 5843 PROL 96 MET CA CT1 0.700000E-01 12.0110 0 + 5844 PROL 96 MET HA HB1 0.900000E-01 1.00800 0 + 5845 PROL 96 MET CB CT2 -0.180000 12.0110 0 + 5846 PROL 96 MET HB1 HA2 0.900000E-01 1.00800 0 + 5847 PROL 96 MET HB2 HA2 0.900000E-01 1.00800 0 + 5848 PROL 96 MET CG CT2 -0.140000 12.0110 0 + 5849 PROL 96 MET HG1 HA2 0.900000E-01 1.00800 0 + 5850 PROL 96 MET HG2 HA2 0.900000E-01 1.00800 0 + 5851 PROL 96 MET SD S -0.900000E-01 32.0600 0 + 5852 PROL 96 MET CE CT3 -0.220000 12.0110 0 + 5853 PROL 96 MET HE1 HA3 0.900000E-01 1.00800 0 + 5854 PROL 96 MET HE2 HA3 0.900000E-01 1.00800 0 + 5855 PROL 96 MET HE3 HA3 0.900000E-01 1.00800 0 + 5856 PROL 96 MET C C 0.510000 12.0110 0 + 5857 PROL 96 MET O O -0.510000 15.9990 0 + 5858 PROL 97 VAL N NH1 -0.470000 14.0070 0 + 5859 PROL 97 VAL HN H 0.310000 1.00800 0 + 5860 PROL 97 VAL CA CT1 0.700000E-01 12.0110 0 + 5861 PROL 97 VAL HA HB1 0.900000E-01 1.00800 0 + 5862 PROL 97 VAL CB CT1 -0.900000E-01 12.0110 0 + 5863 PROL 97 VAL HB HA1 0.900000E-01 1.00800 0 + 5864 PROL 97 VAL CG1 CT3 -0.270000 12.0110 0 + 5865 PROL 97 VAL HG11 HA3 0.900000E-01 1.00800 0 + 5866 PROL 97 VAL HG12 HA3 0.900000E-01 1.00800 0 + 5867 PROL 97 VAL HG13 HA3 0.900000E-01 1.00800 0 + 5868 PROL 97 VAL CG2 CT3 -0.270000 12.0110 0 + 5869 PROL 97 VAL HG21 HA3 0.900000E-01 1.00800 0 + 5870 PROL 97 VAL HG22 HA3 0.900000E-01 1.00800 0 + 5871 PROL 97 VAL HG23 HA3 0.900000E-01 1.00800 0 + 5872 PROL 97 VAL C C 0.510000 12.0110 0 + 5873 PROL 97 VAL O O -0.510000 15.9990 0 + 5874 PROL 98 ALA N NH1 -0.470000 14.0070 0 + 5875 PROL 98 ALA HN H 0.310000 1.00800 0 + 5876 PROL 98 ALA CA CT1 0.700000E-01 12.0110 0 + 5877 PROL 98 ALA HA HB1 0.900000E-01 1.00800 0 + 5878 PROL 98 ALA CB CT3 -0.270000 12.0110 0 + 5879 PROL 98 ALA HB1 HA3 0.900000E-01 1.00800 0 + 5880 PROL 98 ALA HB2 HA3 0.900000E-01 1.00800 0 + 5881 PROL 98 ALA HB3 HA3 0.900000E-01 1.00800 0 + 5882 PROL 98 ALA C C 0.510000 12.0110 0 + 5883 PROL 98 ALA O O -0.510000 15.9990 0 + 5884 PROL 99 GLY N NH1 -0.470000 14.0070 0 + 5885 PROL 99 GLY HN H 0.310000 1.00800 0 + 5886 PROL 99 GLY CA CT2 -0.200000E-01 12.0110 0 + 5887 PROL 99 GLY HA1 HB2 0.900000E-01 1.00800 0 + 5888 PROL 99 GLY HA2 HB2 0.900000E-01 1.00800 0 + 5889 PROL 99 GLY C C 0.510000 12.0110 0 + 5890 PROL 99 GLY O O -0.510000 15.9990 0 + 5891 PROL 100 ILE N NH1 -0.470000 14.0070 0 + 5892 PROL 100 ILE HN H 0.310000 1.00800 0 + 5893 PROL 100 ILE CA CT1 0.700000E-01 12.0110 0 + 5894 PROL 100 ILE HA HB1 0.900000E-01 1.00800 0 + 5895 PROL 100 ILE CB CT1 -0.900000E-01 12.0110 0 + 5896 PROL 100 ILE HB HA1 0.900000E-01 1.00800 0 + 5897 PROL 100 ILE CG2 CT3 -0.270000 12.0110 0 + 5898 PROL 100 ILE HG21 HA3 0.900000E-01 1.00800 0 + 5899 PROL 100 ILE HG22 HA3 0.900000E-01 1.00800 0 + 5900 PROL 100 ILE HG23 HA3 0.900000E-01 1.00800 0 + 5901 PROL 100 ILE CG1 CT2 -0.180000 12.0110 0 + 5902 PROL 100 ILE HG11 HA2 0.900000E-01 1.00800 0 + 5903 PROL 100 ILE HG12 HA2 0.900000E-01 1.00800 0 + 5904 PROL 100 ILE CD CT3 -0.270000 12.0110 0 + 5905 PROL 100 ILE HD1 HA3 0.900000E-01 1.00800 0 + 5906 PROL 100 ILE HD2 HA3 0.900000E-01 1.00800 0 + 5907 PROL 100 ILE HD3 HA3 0.900000E-01 1.00800 0 + 5908 PROL 100 ILE C C 0.510000 12.0110 0 + 5909 PROL 100 ILE O O -0.510000 15.9990 0 + 5910 PROL 101 THR N NH1 -0.470000 14.0070 0 + 5911 PROL 101 THR HN H 0.310000 1.00800 0 + 5912 PROL 101 THR CA CT1 0.700000E-01 12.0110 0 + 5913 PROL 101 THR HA HB1 0.900000E-01 1.00800 0 + 5914 PROL 101 THR CB CT1 0.140000 12.0110 0 + 5915 PROL 101 THR HB HA1 0.900000E-01 1.00800 0 + 5916 PROL 101 THR OG1 OH1 -0.660000 15.9990 0 + 5917 PROL 101 THR HG1 H 0.430000 1.00800 0 + 5918 PROL 101 THR CG2 CT3 -0.270000 12.0110 0 + 5919 PROL 101 THR HG21 HA3 0.900000E-01 1.00800 0 + 5920 PROL 101 THR HG22 HA3 0.900000E-01 1.00800 0 + 5921 PROL 101 THR HG23 HA3 0.900000E-01 1.00800 0 + 5922 PROL 101 THR C C 0.510000 12.0110 0 + 5923 PROL 101 THR O O -0.510000 15.9990 0 + 5924 PROL 102 SER N NH1 -0.470000 14.0070 0 + 5925 PROL 102 SER HN H 0.310000 1.00800 0 + 5926 PROL 102 SER CA CT1 0.700000E-01 12.0110 0 + 5927 PROL 102 SER HA HB1 0.900000E-01 1.00800 0 + 5928 PROL 102 SER CB CT2 0.500000E-01 12.0110 0 + 5929 PROL 102 SER HB1 HA2 0.900000E-01 1.00800 0 + 5930 PROL 102 SER HB2 HA2 0.900000E-01 1.00800 0 + 5931 PROL 102 SER OG OH1 -0.660000 15.9990 0 + 5932 PROL 102 SER HG1 H 0.430000 1.00800 0 + 5933 PROL 102 SER C C 0.510000 12.0110 0 + 5934 PROL 102 SER O O -0.510000 15.9990 0 + 5935 PROL 103 PHE N NH1 -0.470000 14.0070 0 + 5936 PROL 103 PHE HN H 0.310000 1.00800 0 + 5937 PROL 103 PHE CA CT1 0.700000E-01 12.0110 0 + 5938 PROL 103 PHE HA HB1 0.900000E-01 1.00800 0 + 5939 PROL 103 PHE CB CT2 -0.180000 12.0110 0 + 5940 PROL 103 PHE HB1 HA2 0.900000E-01 1.00800 0 + 5941 PROL 103 PHE HB2 HA2 0.900000E-01 1.00800 0 + 5942 PROL 103 PHE CG CA 0.00000 12.0110 0 + 5943 PROL 103 PHE CD1 CA -0.115000 12.0110 0 + 5944 PROL 103 PHE HD1 HP 0.115000 1.00800 0 + 5945 PROL 103 PHE CE1 CA -0.115000 12.0110 0 + 5946 PROL 103 PHE HE1 HP 0.115000 1.00800 0 + 5947 PROL 103 PHE CZ CA -0.115000 12.0110 0 + 5948 PROL 103 PHE HZ HP 0.115000 1.00800 0 + 5949 PROL 103 PHE CD2 CA -0.115000 12.0110 0 + 5950 PROL 103 PHE HD2 HP 0.115000 1.00800 0 + 5951 PROL 103 PHE CE2 CA -0.115000 12.0110 0 + 5952 PROL 103 PHE HE2 HP 0.115000 1.00800 0 + 5953 PROL 103 PHE C C 0.510000 12.0110 0 + 5954 PROL 103 PHE O O -0.510000 15.9990 0 + 5955 PROL 104 GLY N NH1 -0.470000 14.0070 0 + 5956 PROL 104 GLY HN H 0.310000 1.00800 0 + 5957 PROL 104 GLY CA CT2 -0.200000E-01 12.0110 0 + 5958 PROL 104 GLY HA1 HB2 0.900000E-01 1.00800 0 + 5959 PROL 104 GLY HA2 HB2 0.900000E-01 1.00800 0 + 5960 PROL 104 GLY C C 0.510000 12.0110 0 + 5961 PROL 104 GLY O O -0.510000 15.9990 0 + 5962 PROL 105 LEU N NH1 -0.470000 14.0070 0 + 5963 PROL 105 LEU HN H 0.310000 1.00800 0 + 5964 PROL 105 LEU CA CT1 0.700000E-01 12.0110 0 + 5965 PROL 105 LEU HA HB1 0.900000E-01 1.00800 0 + 5966 PROL 105 LEU CB CT2 -0.180000 12.0110 0 + 5967 PROL 105 LEU HB1 HA2 0.900000E-01 1.00800 0 + 5968 PROL 105 LEU HB2 HA2 0.900000E-01 1.00800 0 + 5969 PROL 105 LEU CG CT1 -0.900000E-01 12.0110 0 + 5970 PROL 105 LEU HG HA1 0.900000E-01 1.00800 0 + 5971 PROL 105 LEU CD1 CT3 -0.270000 12.0110 0 + 5972 PROL 105 LEU HD11 HA3 0.900000E-01 1.00800 0 + 5973 PROL 105 LEU HD12 HA3 0.900000E-01 1.00800 0 + 5974 PROL 105 LEU HD13 HA3 0.900000E-01 1.00800 0 + 5975 PROL 105 LEU CD2 CT3 -0.270000 12.0110 0 + 5976 PROL 105 LEU HD21 HA3 0.900000E-01 1.00800 0 + 5977 PROL 105 LEU HD22 HA3 0.900000E-01 1.00800 0 + 5978 PROL 105 LEU HD23 HA3 0.900000E-01 1.00800 0 + 5979 PROL 105 LEU C C 0.510000 12.0110 0 + 5980 PROL 105 LEU O O -0.510000 15.9990 0 + 5981 PROL 106 VAL N NH1 -0.470000 14.0070 0 + 5982 PROL 106 VAL HN H 0.310000 1.00800 0 + 5983 PROL 106 VAL CA CT1 0.700000E-01 12.0110 0 + 5984 PROL 106 VAL HA HB1 0.900000E-01 1.00800 0 + 5985 PROL 106 VAL CB CT1 -0.900000E-01 12.0110 0 + 5986 PROL 106 VAL HB HA1 0.900000E-01 1.00800 0 + 5987 PROL 106 VAL CG1 CT3 -0.270000 12.0110 0 + 5988 PROL 106 VAL HG11 HA3 0.900000E-01 1.00800 0 + 5989 PROL 106 VAL HG12 HA3 0.900000E-01 1.00800 0 + 5990 PROL 106 VAL HG13 HA3 0.900000E-01 1.00800 0 + 5991 PROL 106 VAL CG2 CT3 -0.270000 12.0110 0 + 5992 PROL 106 VAL HG21 HA3 0.900000E-01 1.00800 0 + 5993 PROL 106 VAL HG22 HA3 0.900000E-01 1.00800 0 + 5994 PROL 106 VAL HG23 HA3 0.900000E-01 1.00800 0 + 5995 PROL 106 VAL C C 0.510000 12.0110 0 + 5996 PROL 106 VAL O O -0.510000 15.9990 0 + 5997 PROL 107 THR N NH1 -0.470000 14.0070 0 + 5998 PROL 107 THR HN H 0.310000 1.00800 0 + 5999 PROL 107 THR CA CT1 0.700000E-01 12.0110 0 + 6000 PROL 107 THR HA HB1 0.900000E-01 1.00800 0 + 6001 PROL 107 THR CB CT1 0.140000 12.0110 0 + 6002 PROL 107 THR HB HA1 0.900000E-01 1.00800 0 + 6003 PROL 107 THR OG1 OH1 -0.660000 15.9990 0 + 6004 PROL 107 THR HG1 H 0.430000 1.00800 0 + 6005 PROL 107 THR CG2 CT3 -0.270000 12.0110 0 + 6006 PROL 107 THR HG21 HA3 0.900000E-01 1.00800 0 + 6007 PROL 107 THR HG22 HA3 0.900000E-01 1.00800 0 + 6008 PROL 107 THR HG23 HA3 0.900000E-01 1.00800 0 + 6009 PROL 107 THR C C 0.510000 12.0110 0 + 6010 PROL 107 THR O O -0.510000 15.9990 0 + 6011 PROL 108 ALA N NH1 -0.470000 14.0070 0 + 6012 PROL 108 ALA HN H 0.310000 1.00800 0 + 6013 PROL 108 ALA CA CT1 0.700000E-01 12.0110 0 + 6014 PROL 108 ALA HA HB1 0.900000E-01 1.00800 0 + 6015 PROL 108 ALA CB CT3 -0.270000 12.0110 0 + 6016 PROL 108 ALA HB1 HA3 0.900000E-01 1.00800 0 + 6017 PROL 108 ALA HB2 HA3 0.900000E-01 1.00800 0 + 6018 PROL 108 ALA HB3 HA3 0.900000E-01 1.00800 0 + 6019 PROL 108 ALA C C 0.510000 12.0110 0 + 6020 PROL 108 ALA O O -0.510000 15.9990 0 + 6021 PROL 109 ALA N NH1 -0.470000 14.0070 0 + 6022 PROL 109 ALA HN H 0.310000 1.00800 0 + 6023 PROL 109 ALA CA CT1 0.700000E-01 12.0110 0 + 6024 PROL 109 ALA HA HB1 0.900000E-01 1.00800 0 + 6025 PROL 109 ALA CB CT3 -0.270000 12.0110 0 + 6026 PROL 109 ALA HB1 HA3 0.900000E-01 1.00800 0 + 6027 PROL 109 ALA HB2 HA3 0.900000E-01 1.00800 0 + 6028 PROL 109 ALA HB3 HA3 0.900000E-01 1.00800 0 + 6029 PROL 109 ALA C C 0.510000 12.0110 0 + 6030 PROL 109 ALA O O -0.510000 15.9990 0 + 6031 PROL 110 LEU N NH1 -0.470000 14.0070 0 + 6032 PROL 110 LEU HN H 0.310000 1.00800 0 + 6033 PROL 110 LEU CA CT1 0.700000E-01 12.0110 0 + 6034 PROL 110 LEU HA HB1 0.900000E-01 1.00800 0 + 6035 PROL 110 LEU CB CT2 -0.180000 12.0110 0 + 6036 PROL 110 LEU HB1 HA2 0.900000E-01 1.00800 0 + 6037 PROL 110 LEU HB2 HA2 0.900000E-01 1.00800 0 + 6038 PROL 110 LEU CG CT1 -0.900000E-01 12.0110 0 + 6039 PROL 110 LEU HG HA1 0.900000E-01 1.00800 0 + 6040 PROL 110 LEU CD1 CT3 -0.270000 12.0110 0 + 6041 PROL 110 LEU HD11 HA3 0.900000E-01 1.00800 0 + 6042 PROL 110 LEU HD12 HA3 0.900000E-01 1.00800 0 + 6043 PROL 110 LEU HD13 HA3 0.900000E-01 1.00800 0 + 6044 PROL 110 LEU CD2 CT3 -0.270000 12.0110 0 + 6045 PROL 110 LEU HD21 HA3 0.900000E-01 1.00800 0 + 6046 PROL 110 LEU HD22 HA3 0.900000E-01 1.00800 0 + 6047 PROL 110 LEU HD23 HA3 0.900000E-01 1.00800 0 + 6048 PROL 110 LEU C C 0.510000 12.0110 0 + 6049 PROL 110 LEU O O -0.510000 15.9990 0 + 6050 PROL 111 ALA N NH1 -0.470000 14.0070 0 + 6051 PROL 111 ALA HN H 0.310000 1.00800 0 + 6052 PROL 111 ALA CA CT1 0.700000E-01 12.0110 0 + 6053 PROL 111 ALA HA HB1 0.900000E-01 1.00800 0 + 6054 PROL 111 ALA CB CT3 -0.270000 12.0110 0 + 6055 PROL 111 ALA HB1 HA3 0.900000E-01 1.00800 0 + 6056 PROL 111 ALA HB2 HA3 0.900000E-01 1.00800 0 + 6057 PROL 111 ALA HB3 HA3 0.900000E-01 1.00800 0 + 6058 PROL 111 ALA C C 0.510000 12.0110 0 + 6059 PROL 111 ALA O O -0.510000 15.9990 0 + 6060 PROL 112 THR N NH1 -0.470000 14.0070 0 + 6061 PROL 112 THR HN H 0.310000 1.00800 0 + 6062 PROL 112 THR CA CT1 0.700000E-01 12.0110 0 + 6063 PROL 112 THR HA HB1 0.900000E-01 1.00800 0 + 6064 PROL 112 THR CB CT1 0.140000 12.0110 0 + 6065 PROL 112 THR HB HA1 0.900000E-01 1.00800 0 + 6066 PROL 112 THR OG1 OH1 -0.660000 15.9990 0 + 6067 PROL 112 THR HG1 H 0.430000 1.00800 0 + 6068 PROL 112 THR CG2 CT3 -0.270000 12.0110 0 + 6069 PROL 112 THR HG21 HA3 0.900000E-01 1.00800 0 + 6070 PROL 112 THR HG22 HA3 0.900000E-01 1.00800 0 + 6071 PROL 112 THR HG23 HA3 0.900000E-01 1.00800 0 + 6072 PROL 112 THR C C 0.510000 12.0110 0 + 6073 PROL 112 THR O O -0.510000 15.9990 0 + 6074 PROL 113 TRP N NH1 -0.470000 14.0070 0 + 6075 PROL 113 TRP HN H 0.310000 1.00800 0 + 6076 PROL 113 TRP CA CT1 0.700000E-01 12.0110 0 + 6077 PROL 113 TRP HA HB1 0.900000E-01 1.00800 0 + 6078 PROL 113 TRP CB CT2 -0.180000 12.0110 0 + 6079 PROL 113 TRP HB1 HA2 0.900000E-01 1.00800 0 + 6080 PROL 113 TRP HB2 HA2 0.900000E-01 1.00800 0 + 6081 PROL 113 TRP CG CY -0.300000E-01 12.0110 0 + 6082 PROL 113 TRP CD1 CA -0.150000 12.0110 0 + 6083 PROL 113 TRP HD1 HP 0.220000 1.00800 0 + 6084 PROL 113 TRP NE1 NY -0.510000 14.0070 0 + 6085 PROL 113 TRP HE1 H 0.370000 1.00800 0 + 6086 PROL 113 TRP CE2 CPT 0.240000 12.0110 0 + 6087 PROL 113 TRP CD2 CPT 0.110000 12.0110 0 + 6088 PROL 113 TRP CE3 CAI -0.250000 12.0110 0 + 6089 PROL 113 TRP HE3 HP 0.170000 1.00800 0 + 6090 PROL 113 TRP CZ3 CA -0.200000 12.0110 0 + 6091 PROL 113 TRP HZ3 HP 0.140000 1.00800 0 + 6092 PROL 113 TRP CZ2 CAI -0.270000 12.0110 0 + 6093 PROL 113 TRP HZ2 HP 0.160000 1.00800 0 + 6094 PROL 113 TRP CH2 CA -0.140000 12.0110 0 + 6095 PROL 113 TRP HH2 HP 0.140000 1.00800 0 + 6096 PROL 113 TRP C C 0.510000 12.0110 0 + 6097 PROL 113 TRP O O -0.510000 15.9990 0 + 6098 PROL 114 PHE N NH1 -0.470000 14.0070 0 + 6099 PROL 114 PHE HN H 0.310000 1.00800 0 + 6100 PROL 114 PHE CA CT1 0.700000E-01 12.0110 0 + 6101 PROL 114 PHE HA HB1 0.900000E-01 1.00800 0 + 6102 PROL 114 PHE CB CT2 -0.180000 12.0110 0 + 6103 PROL 114 PHE HB1 HA2 0.900000E-01 1.00800 0 + 6104 PROL 114 PHE HB2 HA2 0.900000E-01 1.00800 0 + 6105 PROL 114 PHE CG CA 0.00000 12.0110 0 + 6106 PROL 114 PHE CD1 CA -0.115000 12.0110 0 + 6107 PROL 114 PHE HD1 HP 0.115000 1.00800 0 + 6108 PROL 114 PHE CE1 CA -0.115000 12.0110 0 + 6109 PROL 114 PHE HE1 HP 0.115000 1.00800 0 + 6110 PROL 114 PHE CZ CA -0.115000 12.0110 0 + 6111 PROL 114 PHE HZ HP 0.115000 1.00800 0 + 6112 PROL 114 PHE CD2 CA -0.115000 12.0110 0 + 6113 PROL 114 PHE HD2 HP 0.115000 1.00800 0 + 6114 PROL 114 PHE CE2 CA -0.115000 12.0110 0 + 6115 PROL 114 PHE HE2 HP 0.115000 1.00800 0 + 6116 PROL 114 PHE C C 0.510000 12.0110 0 + 6117 PROL 114 PHE O O -0.510000 15.9990 0 + 6118 PROL 115 VAL N NH1 -0.470000 14.0070 0 + 6119 PROL 115 VAL HN H 0.310000 1.00800 0 + 6120 PROL 115 VAL CA CT1 0.700000E-01 12.0110 0 + 6121 PROL 115 VAL HA HB1 0.900000E-01 1.00800 0 + 6122 PROL 115 VAL CB CT1 -0.900000E-01 12.0110 0 + 6123 PROL 115 VAL HB HA1 0.900000E-01 1.00800 0 + 6124 PROL 115 VAL CG1 CT3 -0.270000 12.0110 0 + 6125 PROL 115 VAL HG11 HA3 0.900000E-01 1.00800 0 + 6126 PROL 115 VAL HG12 HA3 0.900000E-01 1.00800 0 + 6127 PROL 115 VAL HG13 HA3 0.900000E-01 1.00800 0 + 6128 PROL 115 VAL CG2 CT3 -0.270000 12.0110 0 + 6129 PROL 115 VAL HG21 HA3 0.900000E-01 1.00800 0 + 6130 PROL 115 VAL HG22 HA3 0.900000E-01 1.00800 0 + 6131 PROL 115 VAL HG23 HA3 0.900000E-01 1.00800 0 + 6132 PROL 115 VAL C C 0.510000 12.0110 0 + 6133 PROL 115 VAL O O -0.510000 15.9990 0 + 6134 PROL 116 GLY N NH1 -0.470000 14.0070 0 + 6135 PROL 116 GLY HN H 0.310000 1.00800 0 + 6136 PROL 116 GLY CA CT2 -0.200000E-01 12.0110 0 + 6137 PROL 116 GLY HA1 HB2 0.900000E-01 1.00800 0 + 6138 PROL 116 GLY HA2 HB2 0.900000E-01 1.00800 0 + 6139 PROL 116 GLY C C 0.510000 12.0110 0 + 6140 PROL 116 GLY O O -0.510000 15.9990 0 + 6141 PROL 117 ARG N NH1 -0.470000 14.0070 0 + 6142 PROL 117 ARG HN H 0.310000 1.00800 0 + 6143 PROL 117 ARG CA CT1 0.700000E-01 12.0110 0 + 6144 PROL 117 ARG HA HB1 0.900000E-01 1.00800 0 + 6145 PROL 117 ARG CB CT2 -0.180000 12.0110 0 + 6146 PROL 117 ARG HB1 HA2 0.900000E-01 1.00800 0 + 6147 PROL 117 ARG HB2 HA2 0.900000E-01 1.00800 0 + 6148 PROL 117 ARG CG CT2 -0.180000 12.0110 0 + 6149 PROL 117 ARG HG1 HA2 0.900000E-01 1.00800 0 + 6150 PROL 117 ARG HG2 HA2 0.900000E-01 1.00800 0 + 6151 PROL 117 ARG CD CT2 0.200000 12.0110 0 + 6152 PROL 117 ARG HD1 HA2 0.900000E-01 1.00800 0 + 6153 PROL 117 ARG HD2 HA2 0.900000E-01 1.00800 0 + 6154 PROL 117 ARG NE NC2 -0.700000 14.0070 0 + 6155 PROL 117 ARG HE HC 0.440000 1.00800 0 + 6156 PROL 117 ARG CZ C 0.640000 12.0110 0 + 6157 PROL 117 ARG NH1 NC2 -0.800000 14.0070 0 + 6158 PROL 117 ARG HH11 HC 0.460000 1.00800 0 + 6159 PROL 117 ARG HH12 HC 0.460000 1.00800 0 + 6160 PROL 117 ARG NH2 NC2 -0.800000 14.0070 0 + 6161 PROL 117 ARG HH21 HC 0.460000 1.00800 0 + 6162 PROL 117 ARG HH22 HC 0.460000 1.00800 0 + 6163 PROL 117 ARG C C 0.510000 12.0110 0 + 6164 PROL 117 ARG O O -0.510000 15.9990 0 + 6165 PROL 118 GLU N NH1 -0.470000 14.0070 0 + 6166 PROL 118 GLU HN H 0.310000 1.00800 0 + 6167 PROL 118 GLU CA CT1 0.700000E-01 12.0110 0 + 6168 PROL 118 GLU HA HB1 0.900000E-01 1.00800 0 + 6169 PROL 118 GLU CB CT2A -0.180000 12.0110 0 + 6170 PROL 118 GLU HB1 HA2 0.900000E-01 1.00800 0 + 6171 PROL 118 GLU HB2 HA2 0.900000E-01 1.00800 0 + 6172 PROL 118 GLU CG CT2 -0.280000 12.0110 0 + 6173 PROL 118 GLU HG1 HA2 0.900000E-01 1.00800 0 + 6174 PROL 118 GLU HG2 HA2 0.900000E-01 1.00800 0 + 6175 PROL 118 GLU CD CC 0.620000 12.0110 0 + 6176 PROL 118 GLU OE1 OC -0.760000 15.9990 0 + 6177 PROL 118 GLU OE2 OC -0.760000 15.9990 0 + 6178 PROL 118 GLU C C 0.510000 12.0110 0 + 6179 PROL 118 GLU O O -0.510000 15.9990 0 + 6180 PROL 119 GLN N NH1 -0.470000 14.0070 0 + 6181 PROL 119 GLN HN H 0.310000 1.00800 0 + 6182 PROL 119 GLN CA CT1 0.700000E-01 12.0110 0 + 6183 PROL 119 GLN HA HB1 0.900000E-01 1.00800 0 + 6184 PROL 119 GLN CB CT2 -0.180000 12.0110 0 + 6185 PROL 119 GLN HB1 HA2 0.900000E-01 1.00800 0 + 6186 PROL 119 GLN HB2 HA2 0.900000E-01 1.00800 0 + 6187 PROL 119 GLN CG CT2 -0.180000 12.0110 0 + 6188 PROL 119 GLN HG1 HA2 0.900000E-01 1.00800 0 + 6189 PROL 119 GLN HG2 HA2 0.900000E-01 1.00800 0 + 6190 PROL 119 GLN CD CC 0.550000 12.0110 0 + 6191 PROL 119 GLN OE1 O -0.550000 15.9990 0 + 6192 PROL 119 GLN NE2 NH2 -0.620000 14.0070 0 + 6193 PROL 119 GLN HE21 H 0.320000 1.00800 0 + 6194 PROL 119 GLN HE22 H 0.300000 1.00800 0 + 6195 PROL 119 GLN C C 0.510000 12.0110 0 + 6196 PROL 119 GLN O O -0.510000 15.9990 0 + 6197 PROL 120 GLU N NH1 -0.470000 14.0070 0 + 6198 PROL 120 GLU HN H 0.310000 1.00800 0 + 6199 PROL 120 GLU CA CT1 0.700000E-01 12.0110 0 + 6200 PROL 120 GLU HA HB1 0.900000E-01 1.00800 0 + 6201 PROL 120 GLU CB CT2A -0.180000 12.0110 0 + 6202 PROL 120 GLU HB1 HA2 0.900000E-01 1.00800 0 + 6203 PROL 120 GLU HB2 HA2 0.900000E-01 1.00800 0 + 6204 PROL 120 GLU CG CT2 -0.280000 12.0110 0 + 6205 PROL 120 GLU HG1 HA2 0.900000E-01 1.00800 0 + 6206 PROL 120 GLU HG2 HA2 0.900000E-01 1.00800 0 + 6207 PROL 120 GLU CD CC 0.620000 12.0110 0 + 6208 PROL 120 GLU OE1 OC -0.760000 15.9990 0 + 6209 PROL 120 GLU OE2 OC -0.760000 15.9990 0 + 6210 PROL 120 GLU C C 0.510000 12.0110 0 + 6211 PROL 120 GLU O O -0.510000 15.9990 0 + 6212 PROL 121 ARG N NH1 -0.470000 14.0070 0 + 6213 PROL 121 ARG HN H 0.310000 1.00800 0 + 6214 PROL 121 ARG CA CT1 0.700000E-01 12.0110 0 + 6215 PROL 121 ARG HA HB1 0.900000E-01 1.00800 0 + 6216 PROL 121 ARG CB CT2 -0.180000 12.0110 0 + 6217 PROL 121 ARG HB1 HA2 0.900000E-01 1.00800 0 + 6218 PROL 121 ARG HB2 HA2 0.900000E-01 1.00800 0 + 6219 PROL 121 ARG CG CT2 -0.180000 12.0110 0 + 6220 PROL 121 ARG HG1 HA2 0.900000E-01 1.00800 0 + 6221 PROL 121 ARG HG2 HA2 0.900000E-01 1.00800 0 + 6222 PROL 121 ARG CD CT2 0.200000 12.0110 0 + 6223 PROL 121 ARG HD1 HA2 0.900000E-01 1.00800 0 + 6224 PROL 121 ARG HD2 HA2 0.900000E-01 1.00800 0 + 6225 PROL 121 ARG NE NC2 -0.700000 14.0070 0 + 6226 PROL 121 ARG HE HC 0.440000 1.00800 0 + 6227 PROL 121 ARG CZ C 0.640000 12.0110 0 + 6228 PROL 121 ARG NH1 NC2 -0.800000 14.0070 0 + 6229 PROL 121 ARG HH11 HC 0.460000 1.00800 0 + 6230 PROL 121 ARG HH12 HC 0.460000 1.00800 0 + 6231 PROL 121 ARG NH2 NC2 -0.800000 14.0070 0 + 6232 PROL 121 ARG HH21 HC 0.460000 1.00800 0 + 6233 PROL 121 ARG HH22 HC 0.460000 1.00800 0 + 6234 PROL 121 ARG C C 0.510000 12.0110 0 + 6235 PROL 121 ARG O O -0.510000 15.9990 0 + 6236 PROL 122 ARG N NH1 -0.470000 14.0070 0 + 6237 PROL 122 ARG HN H 0.310000 1.00800 0 + 6238 PROL 122 ARG CA CT1 0.700000E-01 12.0110 0 + 6239 PROL 122 ARG HA HB1 0.900000E-01 1.00800 0 + 6240 PROL 122 ARG CB CT2 -0.180000 12.0110 0 + 6241 PROL 122 ARG HB1 HA2 0.900000E-01 1.00800 0 + 6242 PROL 122 ARG HB2 HA2 0.900000E-01 1.00800 0 + 6243 PROL 122 ARG CG CT2 -0.180000 12.0110 0 + 6244 PROL 122 ARG HG1 HA2 0.900000E-01 1.00800 0 + 6245 PROL 122 ARG HG2 HA2 0.900000E-01 1.00800 0 + 6246 PROL 122 ARG CD CT2 0.200000 12.0110 0 + 6247 PROL 122 ARG HD1 HA2 0.900000E-01 1.00800 0 + 6248 PROL 122 ARG HD2 HA2 0.900000E-01 1.00800 0 + 6249 PROL 122 ARG NE NC2 -0.700000 14.0070 0 + 6250 PROL 122 ARG HE HC 0.440000 1.00800 0 + 6251 PROL 122 ARG CZ C 0.640000 12.0110 0 + 6252 PROL 122 ARG NH1 NC2 -0.800000 14.0070 0 + 6253 PROL 122 ARG HH11 HC 0.460000 1.00800 0 + 6254 PROL 122 ARG HH12 HC 0.460000 1.00800 0 + 6255 PROL 122 ARG NH2 NC2 -0.800000 14.0070 0 + 6256 PROL 122 ARG HH21 HC 0.460000 1.00800 0 + 6257 PROL 122 ARG HH22 HC 0.460000 1.00800 0 + 6258 PROL 122 ARG C C 0.510000 12.0110 0 + 6259 PROL 122 ARG O O -0.510000 15.9990 0 + 6260 PROL 123 GLY N NH1 -0.470000 14.0070 0 + 6261 PROL 123 GLY HN H 0.310000 1.00800 0 + 6262 PROL 123 GLY CA CT2 -0.200000E-01 12.0110 0 + 6263 PROL 123 GLY HA1 HB2 0.900000E-01 1.00800 0 + 6264 PROL 123 GLY HA2 HB2 0.900000E-01 1.00800 0 + 6265 PROL 123 GLY C C 0.510000 12.0110 0 + 6266 PROL 123 GLY O O -0.510000 15.9990 0 + 6267 PROL 124 HSE N NH1 -0.470000 14.0070 0 + 6268 PROL 124 HSE HN H 0.310000 1.00800 0 + 6269 PROL 124 HSE CA CT1 0.700000E-01 12.0110 0 + 6270 PROL 124 HSE HA HB1 0.900000E-01 1.00800 0 + 6271 PROL 124 HSE CB CT2 -0.800000E-01 12.0110 0 + 6272 PROL 124 HSE HB1 HA2 0.900000E-01 1.00800 0 + 6273 PROL 124 HSE HB2 HA2 0.900000E-01 1.00800 0 + 6274 PROL 124 HSE ND1 NR2 -0.700000 14.0070 0 + 6275 PROL 124 HSE CG CPH1 0.220000 12.0110 0 + 6276 PROL 124 HSE CE1 CPH2 0.250000 12.0110 0 + 6277 PROL 124 HSE HE1 HR1 0.130000 1.00800 0 + 6278 PROL 124 HSE NE2 NR1 -0.360000 14.0070 0 + 6279 PROL 124 HSE HE2 H 0.320000 1.00800 0 + 6280 PROL 124 HSE CD2 CPH1 -0.500000E-01 12.0110 0 + 6281 PROL 124 HSE HD2 HR3 0.900000E-01 1.00800 0 + 6282 PROL 124 HSE C CC 0.340000 12.0110 0 + 6283 PROL 124 HSE OT1 OC -0.670000 15.9990 0 + 6284 PROL 124 HSE OT2 OC -0.670000 15.9990 0 + 6285 WATC 3008 TIP3 OH2 OT -0.834000 15.9994 0 + 6286 WATC 3008 TIP3 H1 HT 0.417000 1.00800 0 + 6287 WATC 3008 TIP3 H2 HT 0.417000 1.00800 0 + 6288 WATC 3009 TIP3 OH2 OT -0.834000 15.9994 0 + 6289 WATC 3009 TIP3 H1 HT 0.417000 1.00800 0 + 6290 WATC 3009 TIP3 H2 HT 0.417000 1.00800 0 + 6291 WATC 3010 TIP3 OH2 OT -0.834000 15.9994 0 + 6292 WATC 3010 TIP3 H1 HT 0.417000 1.00800 0 + 6293 WATC 3010 TIP3 H2 HT 0.417000 1.00800 0 + 6294 WATC 3011 TIP3 OH2 OT -0.834000 15.9994 0 + 6295 WATC 3011 TIP3 H1 HT 0.417000 1.00800 0 + 6296 WATC 3011 TIP3 H2 HT 0.417000 1.00800 0 + 6297 WATC 3012 TIP3 OH2 OT -0.834000 15.9994 0 + 6298 WATC 3012 TIP3 H1 HT 0.417000 1.00800 0 + 6299 WATC 3012 TIP3 H2 HT 0.417000 1.00800 0 + 6300 WATC 3013 TIP3 OH2 OT -0.834000 15.9994 0 + 6301 WATC 3013 TIP3 H1 HT 0.417000 1.00800 0 + 6302 WATC 3013 TIP3 H2 HT 0.417000 1.00800 0 + 6303 WATC 3014 TIP3 OH2 OT -0.834000 15.9994 0 + 6304 WATC 3014 TIP3 H1 HT 0.417000 1.00800 0 + 6305 WATC 3014 TIP3 H2 HT 0.417000 1.00800 0 + 6306 WATC 3015 TIP3 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OH2 OT -0.834000 15.9994 0 + 6895 WATL 3037 TIP3 H1 HT 0.417000 1.00800 0 + 6896 WATL 3037 TIP3 H2 HT 0.417000 1.00800 0 + 6897 WATL 3038 TIP3 OH2 OT -0.834000 15.9994 0 + 6898 WATL 3038 TIP3 H1 HT 0.417000 1.00800 0 + 6899 WATL 3038 TIP3 H2 HT 0.417000 1.00800 0 + 6900 WATL 3039 TIP3 OH2 OT -0.834000 15.9994 0 + 6901 WATL 3039 TIP3 H1 HT 0.417000 1.00800 0 + 6902 WATL 3039 TIP3 H2 HT 0.417000 1.00800 0 + 6903 WATL 3040 TIP3 OH2 OT -0.834000 15.9994 0 + 6904 WATL 3040 TIP3 H1 HT 0.417000 1.00800 0 + 6905 WATL 3040 TIP3 H2 HT 0.417000 1.00800 0 + 6906 WATL 3041 TIP3 OH2 OT -0.834000 15.9994 0 + 6907 WATL 3041 TIP3 H1 HT 0.417000 1.00800 0 + 6908 WATL 3041 TIP3 H2 HT 0.417000 1.00800 0 + 6909 WATL 3042 TIP3 OH2 OT -0.834000 15.9994 0 + 6910 WATL 3042 TIP3 H1 HT 0.417000 1.00800 0 + 6911 WATL 3042 TIP3 H2 HT 0.417000 1.00800 0 + 6912 WATL 3043 TIP3 OH2 OT -0.834000 15.9994 0 + 6913 WATL 3043 TIP3 H1 HT 0.417000 1.00800 0 + 6914 WATL 3043 TIP3 H2 HT 0.417000 1.00800 0 + 6915 WATL 3044 TIP3 OH2 OT -0.834000 15.9994 0 + 6916 WATL 3044 TIP3 H1 HT 0.417000 1.00800 0 + 6917 WATL 3044 TIP3 H2 HT 0.417000 1.00800 0 + 6918 WATL 3045 TIP3 OH2 OT -0.834000 15.9994 0 + 6919 WATL 3045 TIP3 H1 HT 0.417000 1.00800 0 + 6920 WATL 3045 TIP3 H2 HT 0.417000 1.00800 0 + 6921 WATL 3046 TIP3 OH2 OT -0.834000 15.9994 0 + 6922 WATL 3046 TIP3 H1 HT 0.417000 1.00800 0 + 6923 WATL 3046 TIP3 H2 HT 0.417000 1.00800 0 + 6924 WATL 3047 TIP3 OH2 OT -0.834000 15.9994 0 + 6925 WATL 3047 TIP3 H1 HT 0.417000 1.00800 0 + 6926 WATL 3047 TIP3 H2 HT 0.417000 1.00800 0 + 6927 WATL 3048 TIP3 OH2 OT -0.834000 15.9994 0 + 6928 WATL 3048 TIP3 H1 HT 0.417000 1.00800 0 + 6929 WATL 3048 TIP3 H2 HT 0.417000 1.00800 0 + 6930 WATL 3049 TIP3 OH2 OT -0.834000 15.9994 0 + 6931 WATL 3049 TIP3 H1 HT 0.417000 1.00800 0 + 6932 WATL 3049 TIP3 H2 HT 0.417000 1.00800 0 + 6933 WATL 3050 TIP3 OH2 OT -0.834000 15.9994 0 + 6934 WATL 3050 TIP3 H1 HT 0.417000 1.00800 0 + 6935 WATL 3050 TIP3 H2 HT 0.417000 1.00800 0 + 6936 WATL 3051 TIP3 OH2 OT -0.834000 15.9994 0 + 6937 WATL 3051 TIP3 H1 HT 0.417000 1.00800 0 + 6938 WATL 3051 TIP3 H2 HT 0.417000 1.00800 0 + 6939 WATL 3052 TIP3 OH2 OT -0.834000 15.9994 0 + 6940 WATL 3052 TIP3 H1 HT 0.417000 1.00800 0 + 6941 WATL 3052 TIP3 H2 HT 0.417000 1.00800 0 + 6942 WATL 3053 TIP3 OH2 OT -0.834000 15.9994 0 + 6943 WATL 3053 TIP3 H1 HT 0.417000 1.00800 0 + 6944 WATL 3053 TIP3 H2 HT 0.417000 1.00800 0 + 6945 WATL 3054 TIP3 OH2 OT -0.834000 15.9994 0 + 6946 WATL 3054 TIP3 H1 HT 0.417000 1.00800 0 + 6947 WATL 3054 TIP3 H2 HT 0.417000 1.00800 0 + 6948 WATL 3055 TIP3 OH2 OT -0.834000 15.9994 0 + 6949 WATL 3055 TIP3 H1 HT 0.417000 1.00800 0 + 6950 WATL 3055 TIP3 H2 HT 0.417000 1.00800 0 + 6951 WATL 3056 TIP3 OH2 OT -0.834000 15.9994 0 + 6952 WATL 3056 TIP3 H1 HT 0.417000 1.00800 0 + 6953 WATL 3056 TIP3 H2 HT 0.417000 1.00800 0 + 6954 WATL 3057 TIP3 OH2 OT -0.834000 15.9994 0 + 6955 WATL 3057 TIP3 H1 HT 0.417000 1.00800 0 + 6956 WATL 3057 TIP3 H2 HT 0.417000 1.00800 0 + 6957 WATL 3058 TIP3 OH2 OT -0.834000 15.9994 0 + 6958 WATL 3058 TIP3 H1 HT 0.417000 1.00800 0 + 6959 WATL 3058 TIP3 H2 HT 0.417000 1.00800 0 + 6960 WATL 3059 TIP3 OH2 OT -0.834000 15.9994 0 + 6961 WATL 3059 TIP3 H1 HT 0.417000 1.00800 0 + 6962 WATL 3059 TIP3 H2 HT 0.417000 1.00800 0 + 6963 WATL 3060 TIP3 OH2 OT -0.834000 15.9994 0 + 6964 WATL 3060 TIP3 H1 HT 0.417000 1.00800 0 + 6965 WATL 3060 TIP3 H2 HT 0.417000 1.00800 0 + 6966 WATL 3061 TIP3 OH2 OT -0.834000 15.9994 0 + 6967 WATL 3061 TIP3 H1 HT 0.417000 1.00800 0 + 6968 WATL 3061 TIP3 H2 HT 0.417000 1.00800 0 + 6969 WATL 3062 TIP3 OH2 OT -0.834000 15.9994 0 + 6970 WATL 3062 TIP3 H1 HT 0.417000 1.00800 0 + 6971 WATL 3062 TIP3 H2 HT 0.417000 1.00800 0 + 6972 WATL 3063 TIP3 OH2 OT -0.834000 15.9994 0 + 6973 WATL 3063 TIP3 H1 HT 0.417000 1.00800 0 + 6974 WATL 3063 TIP3 H2 HT 0.417000 1.00800 0 + 6975 WATL 3064 TIP3 OH2 OT -0.834000 15.9994 0 + 6976 WATL 3064 TIP3 H1 HT 0.417000 1.00800 0 + 6977 WATL 3064 TIP3 H2 HT 0.417000 1.00800 0 + 6978 WATL 3065 TIP3 OH2 OT -0.834000 15.9994 0 + 6979 WATL 3065 TIP3 H1 HT 0.417000 1.00800 0 + 6980 WATL 3065 TIP3 H2 HT 0.417000 1.00800 0 + 6981 MEMB 1 POPC N NTL -0.600000 14.0070 0 + 6982 MEMB 1 POPC C12 CTL2 -0.100000 12.0110 0 + 6983 MEMB 1 POPC H12A HL 0.250000 1.00800 0 + 6984 MEMB 1 POPC H12B HL 0.250000 1.00800 0 + 6985 MEMB 1 POPC C13 CTL5 -0.350000 12.0110 0 + 6986 MEMB 1 POPC H13A HL 0.250000 1.00800 0 + 6987 MEMB 1 POPC H13B HL 0.250000 1.00800 0 + 6988 MEMB 1 POPC H13C HL 0.250000 1.00800 0 + 6989 MEMB 1 POPC C14 CTL5 -0.350000 12.0110 0 + 6990 MEMB 1 POPC H14A HL 0.250000 1.00800 0 + 6991 MEMB 1 POPC H14B HL 0.250000 1.00800 0 + 6992 MEMB 1 POPC H14C HL 0.250000 1.00800 0 + 6993 MEMB 1 POPC C15 CTL5 -0.350000 12.0110 0 + 6994 MEMB 1 POPC H15A HL 0.250000 1.00800 0 + 6995 MEMB 1 POPC H15B HL 0.250000 1.00800 0 + 6996 MEMB 1 POPC H15C HL 0.250000 1.00800 0 + 6997 MEMB 1 POPC C11 CTL2 -0.800000E-01 12.0110 0 + 6998 MEMB 1 POPC H11A HAL2 0.900000E-01 1.00800 0 + 6999 MEMB 1 POPC H11B HAL2 0.900000E-01 1.00800 0 + 7000 MEMB 1 POPC P PL 1.50000 30.9740 0 + 7001 MEMB 1 POPC O13 O2L -0.780000 15.9994 0 + 7002 MEMB 1 POPC O14 O2L -0.780000 15.9994 0 + 7003 MEMB 1 POPC O12 OSLP -0.570000 15.9994 0 + 7004 MEMB 1 POPC O11 OSLP -0.570000 15.9994 0 + 7005 MEMB 1 POPC C1 CTL2 -0.800000E-01 12.0110 0 + 7006 MEMB 1 POPC HA HAL2 0.900000E-01 1.00800 0 + 7007 MEMB 1 POPC HB HAL2 0.900000E-01 1.00800 0 + 7008 MEMB 1 POPC C2 CTL1 0.170000 12.0110 0 + 7009 MEMB 1 POPC HS HAL1 0.900000E-01 1.00800 0 + 7010 MEMB 1 POPC O21 OSL -0.490000 15.9994 0 + 7011 MEMB 1 POPC C21 CL 0.900000 12.0110 0 + 7012 MEMB 1 POPC O22 OBL -0.630000 15.9994 0 + 7013 MEMB 1 POPC C22 CTL2 -0.220000 12.0110 0 + 7014 MEMB 1 POPC H2R HAL2 0.900000E-01 1.00800 0 + 7015 MEMB 1 POPC H2S HAL2 0.900000E-01 1.00800 0 + 7016 MEMB 1 POPC C3 CTL2 0.800000E-01 12.0110 0 + 7017 MEMB 1 POPC HX HAL2 0.900000E-01 1.00800 0 + 7018 MEMB 1 POPC HY HAL2 0.900000E-01 1.00800 0 + 7019 MEMB 1 POPC O31 OSL -0.490000 15.9994 0 + 7020 MEMB 1 POPC C31 CL 0.900000 12.0110 0 + 7021 MEMB 1 POPC O32 OBL -0.630000 15.9994 0 + 7022 MEMB 1 POPC C32 CTL2 -0.220000 12.0110 0 + 7023 MEMB 1 POPC H2X HAL2 0.900000E-01 1.00800 0 + 7024 MEMB 1 POPC H2Y HAL2 0.900000E-01 1.00800 0 + 7025 MEMB 1 POPC C23 CTL2 -0.180000 12.0110 0 + 7026 MEMB 1 POPC H3R HAL2 0.900000E-01 1.00800 0 + 7027 MEMB 1 POPC H3S HAL2 0.900000E-01 1.00800 0 + 7028 MEMB 1 POPC C24 CTL2 -0.180000 12.0110 0 + 7029 MEMB 1 POPC H4R HAL2 0.900000E-01 1.00800 0 + 7030 MEMB 1 POPC H4S HAL2 0.900000E-01 1.00800 0 + 7031 MEMB 1 POPC C25 CTL2 -0.180000 12.0110 0 + 7032 MEMB 1 POPC H5R HAL2 0.900000E-01 1.00800 0 + 7033 MEMB 1 POPC H5S HAL2 0.900000E-01 1.00800 0 + 7034 MEMB 1 POPC C26 CTL2 -0.180000 12.0110 0 + 7035 MEMB 1 POPC H6R HAL2 0.900000E-01 1.00800 0 + 7036 MEMB 1 POPC H6S HAL2 0.900000E-01 1.00800 0 + 7037 MEMB 1 POPC C27 CTL2 -0.180000 12.0110 0 + 7038 MEMB 1 POPC H7R HAL2 0.900000E-01 1.00800 0 + 7039 MEMB 1 POPC H7S HAL2 0.900000E-01 1.00800 0 + 7040 MEMB 1 POPC C28 CTL2 -0.180000 12.0110 0 + 7041 MEMB 1 POPC H8R HAL2 0.900000E-01 1.00800 0 + 7042 MEMB 1 POPC H8S HAL2 0.900000E-01 1.00800 0 + 7043 MEMB 1 POPC C29 CEL1 -0.150000 12.0110 0 + 7044 MEMB 1 POPC H91 HEL1 0.150000 1.00800 0 + 7045 MEMB 1 POPC C210 CEL1 -0.150000 12.0110 0 + 7046 MEMB 1 POPC H101 HEL1 0.150000 1.00800 0 + 7047 MEMB 1 POPC C211 CTL2 -0.180000 12.0110 0 + 7048 MEMB 1 POPC H11R HAL2 0.900000E-01 1.00800 0 + 7049 MEMB 1 POPC H11S HAL2 0.900000E-01 1.00800 0 + 7050 MEMB 1 POPC C212 CTL2 -0.180000 12.0110 0 + 7051 MEMB 1 POPC H12R HAL2 0.900000E-01 1.00800 0 + 7052 MEMB 1 POPC H12S HAL2 0.900000E-01 1.00800 0 + 7053 MEMB 1 POPC C213 CTL2 -0.180000 12.0110 0 + 7054 MEMB 1 POPC H13R HAL2 0.900000E-01 1.00800 0 + 7055 MEMB 1 POPC H13S HAL2 0.900000E-01 1.00800 0 + 7056 MEMB 1 POPC C214 CTL2 -0.180000 12.0110 0 + 7057 MEMB 1 POPC H14R HAL2 0.900000E-01 1.00800 0 + 7058 MEMB 1 POPC H14S HAL2 0.900000E-01 1.00800 0 + 7059 MEMB 1 POPC C215 CTL2 -0.180000 12.0110 0 + 7060 MEMB 1 POPC H15R HAL2 0.900000E-01 1.00800 0 + 7061 MEMB 1 POPC H15S HAL2 0.900000E-01 1.00800 0 + 7062 MEMB 1 POPC C216 CTL2 -0.180000 12.0110 0 + 7063 MEMB 1 POPC H16R HAL2 0.900000E-01 1.00800 0 + 7064 MEMB 1 POPC H16S HAL2 0.900000E-01 1.00800 0 + 7065 MEMB 1 POPC C217 CTL2 -0.180000 12.0110 0 + 7066 MEMB 1 POPC H17R HAL2 0.900000E-01 1.00800 0 + 7067 MEMB 1 POPC H17S HAL2 0.900000E-01 1.00800 0 + 7068 MEMB 1 POPC C218 CTL3 -0.270000 12.0110 0 + 7069 MEMB 1 POPC H18R HAL3 0.900000E-01 1.00800 0 + 7070 MEMB 1 POPC H18S HAL3 0.900000E-01 1.00800 0 + 7071 MEMB 1 POPC H18T HAL3 0.900000E-01 1.00800 0 + 7072 MEMB 1 POPC C33 CTL2 -0.180000 12.0110 0 + 7073 MEMB 1 POPC H3X HAL2 0.900000E-01 1.00800 0 + 7074 MEMB 1 POPC H3Y HAL2 0.900000E-01 1.00800 0 + 7075 MEMB 1 POPC C34 CTL2 -0.180000 12.0110 0 + 7076 MEMB 1 POPC H4X HAL2 0.900000E-01 1.00800 0 + 7077 MEMB 1 POPC H4Y HAL2 0.900000E-01 1.00800 0 + 7078 MEMB 1 POPC C35 CTL2 -0.180000 12.0110 0 + 7079 MEMB 1 POPC H5X HAL2 0.900000E-01 1.00800 0 + 7080 MEMB 1 POPC H5Y HAL2 0.900000E-01 1.00800 0 + 7081 MEMB 1 POPC C36 CTL2 -0.180000 12.0110 0 + 7082 MEMB 1 POPC H6X HAL2 0.900000E-01 1.00800 0 + 7083 MEMB 1 POPC H6Y HAL2 0.900000E-01 1.00800 0 + 7084 MEMB 1 POPC C37 CTL2 -0.180000 12.0110 0 + 7085 MEMB 1 POPC H7X HAL2 0.900000E-01 1.00800 0 + 7086 MEMB 1 POPC H7Y HAL2 0.900000E-01 1.00800 0 + 7087 MEMB 1 POPC C38 CTL2 -0.180000 12.0110 0 + 7088 MEMB 1 POPC H8X HAL2 0.900000E-01 1.00800 0 + 7089 MEMB 1 POPC H8Y HAL2 0.900000E-01 1.00800 0 + 7090 MEMB 1 POPC C39 CTL2 -0.180000 12.0110 0 + 7091 MEMB 1 POPC H9X HAL2 0.900000E-01 1.00800 0 + 7092 MEMB 1 POPC H9Y HAL2 0.900000E-01 1.00800 0 + 7093 MEMB 1 POPC C310 CTL2 -0.180000 12.0110 0 + 7094 MEMB 1 POPC H10X HAL2 0.900000E-01 1.00800 0 + 7095 MEMB 1 POPC H10Y HAL2 0.900000E-01 1.00800 0 + 7096 MEMB 1 POPC C311 CTL2 -0.180000 12.0110 0 + 7097 MEMB 1 POPC H11X HAL2 0.900000E-01 1.00800 0 + 7098 MEMB 1 POPC H11Y HAL2 0.900000E-01 1.00800 0 + 7099 MEMB 1 POPC C312 CTL2 -0.180000 12.0110 0 + 7100 MEMB 1 POPC H12X HAL2 0.900000E-01 1.00800 0 + 7101 MEMB 1 POPC H12Y HAL2 0.900000E-01 1.00800 0 + 7102 MEMB 1 POPC C313 CTL2 -0.180000 12.0110 0 + 7103 MEMB 1 POPC H13X HAL2 0.900000E-01 1.00800 0 + 7104 MEMB 1 POPC H13Y HAL2 0.900000E-01 1.00800 0 + 7105 MEMB 1 POPC C314 CTL2 -0.180000 12.0110 0 + 7106 MEMB 1 POPC H14X HAL2 0.900000E-01 1.00800 0 + 7107 MEMB 1 POPC H14Y HAL2 0.900000E-01 1.00800 0 + 7108 MEMB 1 POPC C315 CTL2 -0.180000 12.0110 0 + 7109 MEMB 1 POPC H15X HAL2 0.900000E-01 1.00800 0 + 7110 MEMB 1 POPC H15Y HAL2 0.900000E-01 1.00800 0 + 7111 MEMB 1 POPC C316 CTL3 -0.270000 12.0110 0 + 7112 MEMB 1 POPC H16X HAL3 0.900000E-01 1.00800 0 + 7113 MEMB 1 POPC H16Y HAL3 0.900000E-01 1.00800 0 + 7114 MEMB 1 POPC H16Z HAL3 0.900000E-01 1.00800 0 + 7115 MEMB 2 POPC N NTL -0.600000 14.0070 0 + 7116 MEMB 2 POPC C12 CTL2 -0.100000 12.0110 0 + 7117 MEMB 2 POPC H12A HL 0.250000 1.00800 0 + 7118 MEMB 2 POPC H12B HL 0.250000 1.00800 0 + 7119 MEMB 2 POPC C13 CTL5 -0.350000 12.0110 0 + 7120 MEMB 2 POPC H13A HL 0.250000 1.00800 0 + 7121 MEMB 2 POPC H13B HL 0.250000 1.00800 0 + 7122 MEMB 2 POPC H13C HL 0.250000 1.00800 0 + 7123 MEMB 2 POPC C14 CTL5 -0.350000 12.0110 0 + 7124 MEMB 2 POPC H14A HL 0.250000 1.00800 0 + 7125 MEMB 2 POPC H14B HL 0.250000 1.00800 0 + 7126 MEMB 2 POPC H14C HL 0.250000 1.00800 0 + 7127 MEMB 2 POPC C15 CTL5 -0.350000 12.0110 0 + 7128 MEMB 2 POPC H15A HL 0.250000 1.00800 0 + 7129 MEMB 2 POPC H15B HL 0.250000 1.00800 0 + 7130 MEMB 2 POPC H15C HL 0.250000 1.00800 0 + 7131 MEMB 2 POPC C11 CTL2 -0.800000E-01 12.0110 0 + 7132 MEMB 2 POPC H11A HAL2 0.900000E-01 1.00800 0 + 7133 MEMB 2 POPC H11B HAL2 0.900000E-01 1.00800 0 + 7134 MEMB 2 POPC P PL 1.50000 30.9740 0 + 7135 MEMB 2 POPC O13 O2L -0.780000 15.9994 0 + 7136 MEMB 2 POPC O14 O2L -0.780000 15.9994 0 + 7137 MEMB 2 POPC O12 OSLP -0.570000 15.9994 0 + 7138 MEMB 2 POPC O11 OSLP -0.570000 15.9994 0 + 7139 MEMB 2 POPC C1 CTL2 -0.800000E-01 12.0110 0 + 7140 MEMB 2 POPC HA HAL2 0.900000E-01 1.00800 0 + 7141 MEMB 2 POPC HB HAL2 0.900000E-01 1.00800 0 + 7142 MEMB 2 POPC C2 CTL1 0.170000 12.0110 0 + 7143 MEMB 2 POPC HS HAL1 0.900000E-01 1.00800 0 + 7144 MEMB 2 POPC O21 OSL -0.490000 15.9994 0 + 7145 MEMB 2 POPC C21 CL 0.900000 12.0110 0 + 7146 MEMB 2 POPC O22 OBL -0.630000 15.9994 0 + 7147 MEMB 2 POPC C22 CTL2 -0.220000 12.0110 0 + 7148 MEMB 2 POPC H2R HAL2 0.900000E-01 1.00800 0 + 7149 MEMB 2 POPC H2S HAL2 0.900000E-01 1.00800 0 + 7150 MEMB 2 POPC C3 CTL2 0.800000E-01 12.0110 0 + 7151 MEMB 2 POPC HX HAL2 0.900000E-01 1.00800 0 + 7152 MEMB 2 POPC HY HAL2 0.900000E-01 1.00800 0 + 7153 MEMB 2 POPC O31 OSL -0.490000 15.9994 0 + 7154 MEMB 2 POPC C31 CL 0.900000 12.0110 0 + 7155 MEMB 2 POPC O32 OBL -0.630000 15.9994 0 + 7156 MEMB 2 POPC C32 CTL2 -0.220000 12.0110 0 + 7157 MEMB 2 POPC H2X HAL2 0.900000E-01 1.00800 0 + 7158 MEMB 2 POPC H2Y HAL2 0.900000E-01 1.00800 0 + 7159 MEMB 2 POPC C23 CTL2 -0.180000 12.0110 0 + 7160 MEMB 2 POPC H3R HAL2 0.900000E-01 1.00800 0 + 7161 MEMB 2 POPC H3S HAL2 0.900000E-01 1.00800 0 + 7162 MEMB 2 POPC C24 CTL2 -0.180000 12.0110 0 + 7163 MEMB 2 POPC H4R HAL2 0.900000E-01 1.00800 0 + 7164 MEMB 2 POPC H4S HAL2 0.900000E-01 1.00800 0 + 7165 MEMB 2 POPC C25 CTL2 -0.180000 12.0110 0 + 7166 MEMB 2 POPC H5R HAL2 0.900000E-01 1.00800 0 + 7167 MEMB 2 POPC H5S HAL2 0.900000E-01 1.00800 0 + 7168 MEMB 2 POPC C26 CTL2 -0.180000 12.0110 0 + 7169 MEMB 2 POPC H6R HAL2 0.900000E-01 1.00800 0 + 7170 MEMB 2 POPC H6S HAL2 0.900000E-01 1.00800 0 + 7171 MEMB 2 POPC C27 CTL2 -0.180000 12.0110 0 + 7172 MEMB 2 POPC H7R HAL2 0.900000E-01 1.00800 0 + 7173 MEMB 2 POPC H7S HAL2 0.900000E-01 1.00800 0 + 7174 MEMB 2 POPC C28 CTL2 -0.180000 12.0110 0 + 7175 MEMB 2 POPC H8R HAL2 0.900000E-01 1.00800 0 + 7176 MEMB 2 POPC H8S HAL2 0.900000E-01 1.00800 0 + 7177 MEMB 2 POPC C29 CEL1 -0.150000 12.0110 0 + 7178 MEMB 2 POPC H91 HEL1 0.150000 1.00800 0 + 7179 MEMB 2 POPC C210 CEL1 -0.150000 12.0110 0 + 7180 MEMB 2 POPC H101 HEL1 0.150000 1.00800 0 + 7181 MEMB 2 POPC C211 CTL2 -0.180000 12.0110 0 + 7182 MEMB 2 POPC H11R HAL2 0.900000E-01 1.00800 0 + 7183 MEMB 2 POPC H11S HAL2 0.900000E-01 1.00800 0 + 7184 MEMB 2 POPC C212 CTL2 -0.180000 12.0110 0 + 7185 MEMB 2 POPC H12R HAL2 0.900000E-01 1.00800 0 + 7186 MEMB 2 POPC H12S HAL2 0.900000E-01 1.00800 0 + 7187 MEMB 2 POPC C213 CTL2 -0.180000 12.0110 0 + 7188 MEMB 2 POPC H13R HAL2 0.900000E-01 1.00800 0 + 7189 MEMB 2 POPC H13S HAL2 0.900000E-01 1.00800 0 + 7190 MEMB 2 POPC C214 CTL2 -0.180000 12.0110 0 + 7191 MEMB 2 POPC H14R HAL2 0.900000E-01 1.00800 0 + 7192 MEMB 2 POPC H14S HAL2 0.900000E-01 1.00800 0 + 7193 MEMB 2 POPC C215 CTL2 -0.180000 12.0110 0 + 7194 MEMB 2 POPC H15R HAL2 0.900000E-01 1.00800 0 + 7195 MEMB 2 POPC H15S HAL2 0.900000E-01 1.00800 0 + 7196 MEMB 2 POPC C216 CTL2 -0.180000 12.0110 0 + 7197 MEMB 2 POPC H16R HAL2 0.900000E-01 1.00800 0 + 7198 MEMB 2 POPC H16S HAL2 0.900000E-01 1.00800 0 + 7199 MEMB 2 POPC C217 CTL2 -0.180000 12.0110 0 + 7200 MEMB 2 POPC H17R HAL2 0.900000E-01 1.00800 0 + 7201 MEMB 2 POPC H17S HAL2 0.900000E-01 1.00800 0 + 7202 MEMB 2 POPC C218 CTL3 -0.270000 12.0110 0 + 7203 MEMB 2 POPC H18R HAL3 0.900000E-01 1.00800 0 + 7204 MEMB 2 POPC H18S HAL3 0.900000E-01 1.00800 0 + 7205 MEMB 2 POPC H18T HAL3 0.900000E-01 1.00800 0 + 7206 MEMB 2 POPC C33 CTL2 -0.180000 12.0110 0 + 7207 MEMB 2 POPC H3X HAL2 0.900000E-01 1.00800 0 + 7208 MEMB 2 POPC H3Y HAL2 0.900000E-01 1.00800 0 + 7209 MEMB 2 POPC C34 CTL2 -0.180000 12.0110 0 + 7210 MEMB 2 POPC H4X HAL2 0.900000E-01 1.00800 0 + 7211 MEMB 2 POPC H4Y HAL2 0.900000E-01 1.00800 0 + 7212 MEMB 2 POPC C35 CTL2 -0.180000 12.0110 0 + 7213 MEMB 2 POPC H5X HAL2 0.900000E-01 1.00800 0 + 7214 MEMB 2 POPC H5Y HAL2 0.900000E-01 1.00800 0 + 7215 MEMB 2 POPC C36 CTL2 -0.180000 12.0110 0 + 7216 MEMB 2 POPC H6X HAL2 0.900000E-01 1.00800 0 + 7217 MEMB 2 POPC H6Y HAL2 0.900000E-01 1.00800 0 + 7218 MEMB 2 POPC C37 CTL2 -0.180000 12.0110 0 + 7219 MEMB 2 POPC H7X HAL2 0.900000E-01 1.00800 0 + 7220 MEMB 2 POPC H7Y HAL2 0.900000E-01 1.00800 0 + 7221 MEMB 2 POPC C38 CTL2 -0.180000 12.0110 0 + 7222 MEMB 2 POPC H8X HAL2 0.900000E-01 1.00800 0 + 7223 MEMB 2 POPC H8Y HAL2 0.900000E-01 1.00800 0 + 7224 MEMB 2 POPC C39 CTL2 -0.180000 12.0110 0 + 7225 MEMB 2 POPC H9X HAL2 0.900000E-01 1.00800 0 + 7226 MEMB 2 POPC H9Y HAL2 0.900000E-01 1.00800 0 + 7227 MEMB 2 POPC C310 CTL2 -0.180000 12.0110 0 + 7228 MEMB 2 POPC H10X HAL2 0.900000E-01 1.00800 0 + 7229 MEMB 2 POPC H10Y HAL2 0.900000E-01 1.00800 0 + 7230 MEMB 2 POPC C311 CTL2 -0.180000 12.0110 0 + 7231 MEMB 2 POPC H11X HAL2 0.900000E-01 1.00800 0 + 7232 MEMB 2 POPC H11Y HAL2 0.900000E-01 1.00800 0 + 7233 MEMB 2 POPC C312 CTL2 -0.180000 12.0110 0 + 7234 MEMB 2 POPC H12X HAL2 0.900000E-01 1.00800 0 + 7235 MEMB 2 POPC H12Y HAL2 0.900000E-01 1.00800 0 + 7236 MEMB 2 POPC C313 CTL2 -0.180000 12.0110 0 + 7237 MEMB 2 POPC H13X HAL2 0.900000E-01 1.00800 0 + 7238 MEMB 2 POPC H13Y HAL2 0.900000E-01 1.00800 0 + 7239 MEMB 2 POPC C314 CTL2 -0.180000 12.0110 0 + 7240 MEMB 2 POPC H14X HAL2 0.900000E-01 1.00800 0 + 7241 MEMB 2 POPC H14Y HAL2 0.900000E-01 1.00800 0 + 7242 MEMB 2 POPC C315 CTL2 -0.180000 12.0110 0 + 7243 MEMB 2 POPC H15X HAL2 0.900000E-01 1.00800 0 + 7244 MEMB 2 POPC H15Y HAL2 0.900000E-01 1.00800 0 + 7245 MEMB 2 POPC C316 CTL3 -0.270000 12.0110 0 + 7246 MEMB 2 POPC H16X HAL3 0.900000E-01 1.00800 0 + 7247 MEMB 2 POPC H16Y HAL3 0.900000E-01 1.00800 0 + 7248 MEMB 2 POPC H16Z HAL3 0.900000E-01 1.00800 0 + 7249 MEMB 3 POPC N NTL -0.600000 14.0070 0 + 7250 MEMB 3 POPC C12 CTL2 -0.100000 12.0110 0 + 7251 MEMB 3 POPC H12A HL 0.250000 1.00800 0 + 7252 MEMB 3 POPC H12B HL 0.250000 1.00800 0 + 7253 MEMB 3 POPC C13 CTL5 -0.350000 12.0110 0 + 7254 MEMB 3 POPC H13A HL 0.250000 1.00800 0 + 7255 MEMB 3 POPC H13B HL 0.250000 1.00800 0 + 7256 MEMB 3 POPC H13C HL 0.250000 1.00800 0 + 7257 MEMB 3 POPC C14 CTL5 -0.350000 12.0110 0 + 7258 MEMB 3 POPC H14A HL 0.250000 1.00800 0 + 7259 MEMB 3 POPC H14B HL 0.250000 1.00800 0 + 7260 MEMB 3 POPC H14C HL 0.250000 1.00800 0 + 7261 MEMB 3 POPC C15 CTL5 -0.350000 12.0110 0 + 7262 MEMB 3 POPC H15A HL 0.250000 1.00800 0 + 7263 MEMB 3 POPC H15B HL 0.250000 1.00800 0 + 7264 MEMB 3 POPC H15C HL 0.250000 1.00800 0 + 7265 MEMB 3 POPC C11 CTL2 -0.800000E-01 12.0110 0 + 7266 MEMB 3 POPC H11A HAL2 0.900000E-01 1.00800 0 + 7267 MEMB 3 POPC H11B HAL2 0.900000E-01 1.00800 0 + 7268 MEMB 3 POPC P PL 1.50000 30.9740 0 + 7269 MEMB 3 POPC O13 O2L -0.780000 15.9994 0 + 7270 MEMB 3 POPC O14 O2L -0.780000 15.9994 0 + 7271 MEMB 3 POPC O12 OSLP -0.570000 15.9994 0 + 7272 MEMB 3 POPC O11 OSLP -0.570000 15.9994 0 + 7273 MEMB 3 POPC C1 CTL2 -0.800000E-01 12.0110 0 + 7274 MEMB 3 POPC HA HAL2 0.900000E-01 1.00800 0 + 7275 MEMB 3 POPC HB HAL2 0.900000E-01 1.00800 0 + 7276 MEMB 3 POPC C2 CTL1 0.170000 12.0110 0 + 7277 MEMB 3 POPC HS HAL1 0.900000E-01 1.00800 0 + 7278 MEMB 3 POPC O21 OSL -0.490000 15.9994 0 + 7279 MEMB 3 POPC C21 CL 0.900000 12.0110 0 + 7280 MEMB 3 POPC O22 OBL -0.630000 15.9994 0 + 7281 MEMB 3 POPC C22 CTL2 -0.220000 12.0110 0 + 7282 MEMB 3 POPC H2R HAL2 0.900000E-01 1.00800 0 + 7283 MEMB 3 POPC H2S HAL2 0.900000E-01 1.00800 0 + 7284 MEMB 3 POPC C3 CTL2 0.800000E-01 12.0110 0 + 7285 MEMB 3 POPC HX HAL2 0.900000E-01 1.00800 0 + 7286 MEMB 3 POPC HY HAL2 0.900000E-01 1.00800 0 + 7287 MEMB 3 POPC O31 OSL -0.490000 15.9994 0 + 7288 MEMB 3 POPC C31 CL 0.900000 12.0110 0 + 7289 MEMB 3 POPC O32 OBL -0.630000 15.9994 0 + 7290 MEMB 3 POPC C32 CTL2 -0.220000 12.0110 0 + 7291 MEMB 3 POPC H2X HAL2 0.900000E-01 1.00800 0 + 7292 MEMB 3 POPC H2Y HAL2 0.900000E-01 1.00800 0 + 7293 MEMB 3 POPC C23 CTL2 -0.180000 12.0110 0 + 7294 MEMB 3 POPC H3R HAL2 0.900000E-01 1.00800 0 + 7295 MEMB 3 POPC H3S HAL2 0.900000E-01 1.00800 0 + 7296 MEMB 3 POPC C24 CTL2 -0.180000 12.0110 0 + 7297 MEMB 3 POPC H4R HAL2 0.900000E-01 1.00800 0 + 7298 MEMB 3 POPC H4S HAL2 0.900000E-01 1.00800 0 + 7299 MEMB 3 POPC C25 CTL2 -0.180000 12.0110 0 + 7300 MEMB 3 POPC H5R HAL2 0.900000E-01 1.00800 0 + 7301 MEMB 3 POPC H5S HAL2 0.900000E-01 1.00800 0 + 7302 MEMB 3 POPC C26 CTL2 -0.180000 12.0110 0 + 7303 MEMB 3 POPC H6R HAL2 0.900000E-01 1.00800 0 + 7304 MEMB 3 POPC H6S HAL2 0.900000E-01 1.00800 0 + 7305 MEMB 3 POPC C27 CTL2 -0.180000 12.0110 0 + 7306 MEMB 3 POPC H7R HAL2 0.900000E-01 1.00800 0 + 7307 MEMB 3 POPC H7S HAL2 0.900000E-01 1.00800 0 + 7308 MEMB 3 POPC C28 CTL2 -0.180000 12.0110 0 + 7309 MEMB 3 POPC H8R HAL2 0.900000E-01 1.00800 0 + 7310 MEMB 3 POPC H8S HAL2 0.900000E-01 1.00800 0 + 7311 MEMB 3 POPC C29 CEL1 -0.150000 12.0110 0 + 7312 MEMB 3 POPC H91 HEL1 0.150000 1.00800 0 + 7313 MEMB 3 POPC C210 CEL1 -0.150000 12.0110 0 + 7314 MEMB 3 POPC H101 HEL1 0.150000 1.00800 0 + 7315 MEMB 3 POPC C211 CTL2 -0.180000 12.0110 0 + 7316 MEMB 3 POPC H11R HAL2 0.900000E-01 1.00800 0 + 7317 MEMB 3 POPC H11S HAL2 0.900000E-01 1.00800 0 + 7318 MEMB 3 POPC C212 CTL2 -0.180000 12.0110 0 + 7319 MEMB 3 POPC H12R HAL2 0.900000E-01 1.00800 0 + 7320 MEMB 3 POPC H12S HAL2 0.900000E-01 1.00800 0 + 7321 MEMB 3 POPC C213 CTL2 -0.180000 12.0110 0 + 7322 MEMB 3 POPC H13R HAL2 0.900000E-01 1.00800 0 + 7323 MEMB 3 POPC H13S HAL2 0.900000E-01 1.00800 0 + 7324 MEMB 3 POPC C214 CTL2 -0.180000 12.0110 0 + 7325 MEMB 3 POPC H14R HAL2 0.900000E-01 1.00800 0 + 7326 MEMB 3 POPC H14S HAL2 0.900000E-01 1.00800 0 + 7327 MEMB 3 POPC C215 CTL2 -0.180000 12.0110 0 + 7328 MEMB 3 POPC H15R HAL2 0.900000E-01 1.00800 0 + 7329 MEMB 3 POPC H15S HAL2 0.900000E-01 1.00800 0 + 7330 MEMB 3 POPC C216 CTL2 -0.180000 12.0110 0 + 7331 MEMB 3 POPC H16R HAL2 0.900000E-01 1.00800 0 + 7332 MEMB 3 POPC H16S HAL2 0.900000E-01 1.00800 0 + 7333 MEMB 3 POPC C217 CTL2 -0.180000 12.0110 0 + 7334 MEMB 3 POPC H17R HAL2 0.900000E-01 1.00800 0 + 7335 MEMB 3 POPC H17S HAL2 0.900000E-01 1.00800 0 + 7336 MEMB 3 POPC C218 CTL3 -0.270000 12.0110 0 + 7337 MEMB 3 POPC H18R HAL3 0.900000E-01 1.00800 0 + 7338 MEMB 3 POPC H18S HAL3 0.900000E-01 1.00800 0 + 7339 MEMB 3 POPC H18T HAL3 0.900000E-01 1.00800 0 + 7340 MEMB 3 POPC C33 CTL2 -0.180000 12.0110 0 + 7341 MEMB 3 POPC H3X HAL2 0.900000E-01 1.00800 0 + 7342 MEMB 3 POPC H3Y HAL2 0.900000E-01 1.00800 0 + 7343 MEMB 3 POPC C34 CTL2 -0.180000 12.0110 0 + 7344 MEMB 3 POPC H4X HAL2 0.900000E-01 1.00800 0 + 7345 MEMB 3 POPC H4Y HAL2 0.900000E-01 1.00800 0 + 7346 MEMB 3 POPC C35 CTL2 -0.180000 12.0110 0 + 7347 MEMB 3 POPC H5X HAL2 0.900000E-01 1.00800 0 + 7348 MEMB 3 POPC H5Y HAL2 0.900000E-01 1.00800 0 + 7349 MEMB 3 POPC C36 CTL2 -0.180000 12.0110 0 + 7350 MEMB 3 POPC H6X HAL2 0.900000E-01 1.00800 0 + 7351 MEMB 3 POPC H6Y HAL2 0.900000E-01 1.00800 0 + 7352 MEMB 3 POPC C37 CTL2 -0.180000 12.0110 0 + 7353 MEMB 3 POPC H7X HAL2 0.900000E-01 1.00800 0 + 7354 MEMB 3 POPC H7Y HAL2 0.900000E-01 1.00800 0 + 7355 MEMB 3 POPC C38 CTL2 -0.180000 12.0110 0 + 7356 MEMB 3 POPC H8X HAL2 0.900000E-01 1.00800 0 + 7357 MEMB 3 POPC H8Y HAL2 0.900000E-01 1.00800 0 + 7358 MEMB 3 POPC C39 CTL2 -0.180000 12.0110 0 + 7359 MEMB 3 POPC H9X HAL2 0.900000E-01 1.00800 0 + 7360 MEMB 3 POPC H9Y HAL2 0.900000E-01 1.00800 0 + 7361 MEMB 3 POPC C310 CTL2 -0.180000 12.0110 0 + 7362 MEMB 3 POPC H10X HAL2 0.900000E-01 1.00800 0 + 7363 MEMB 3 POPC H10Y HAL2 0.900000E-01 1.00800 0 + 7364 MEMB 3 POPC C311 CTL2 -0.180000 12.0110 0 + 7365 MEMB 3 POPC H11X HAL2 0.900000E-01 1.00800 0 + 7366 MEMB 3 POPC H11Y HAL2 0.900000E-01 1.00800 0 + 7367 MEMB 3 POPC C312 CTL2 -0.180000 12.0110 0 + 7368 MEMB 3 POPC H12X HAL2 0.900000E-01 1.00800 0 + 7369 MEMB 3 POPC H12Y HAL2 0.900000E-01 1.00800 0 + 7370 MEMB 3 POPC C313 CTL2 -0.180000 12.0110 0 + 7371 MEMB 3 POPC H13X HAL2 0.900000E-01 1.00800 0 + 7372 MEMB 3 POPC H13Y HAL2 0.900000E-01 1.00800 0 + 7373 MEMB 3 POPC C314 CTL2 -0.180000 12.0110 0 + 7374 MEMB 3 POPC H14X HAL2 0.900000E-01 1.00800 0 + 7375 MEMB 3 POPC H14Y HAL2 0.900000E-01 1.00800 0 + 7376 MEMB 3 POPC C315 CTL2 -0.180000 12.0110 0 + 7377 MEMB 3 POPC H15X HAL2 0.900000E-01 1.00800 0 + 7378 MEMB 3 POPC H15Y HAL2 0.900000E-01 1.00800 0 + 7379 MEMB 3 POPC C316 CTL3 -0.270000 12.0110 0 + 7380 MEMB 3 POPC H16X HAL3 0.900000E-01 1.00800 0 + 7381 MEMB 3 POPC H16Y HAL3 0.900000E-01 1.00800 0 + 7382 MEMB 3 POPC H16Z HAL3 0.900000E-01 1.00800 0 + 7383 MEMB 4 POPC N NTL -0.600000 14.0070 0 + 7384 MEMB 4 POPC C12 CTL2 -0.100000 12.0110 0 + 7385 MEMB 4 POPC H12A HL 0.250000 1.00800 0 + 7386 MEMB 4 POPC H12B HL 0.250000 1.00800 0 + 7387 MEMB 4 POPC C13 CTL5 -0.350000 12.0110 0 + 7388 MEMB 4 POPC H13A HL 0.250000 1.00800 0 + 7389 MEMB 4 POPC H13B HL 0.250000 1.00800 0 + 7390 MEMB 4 POPC H13C HL 0.250000 1.00800 0 + 7391 MEMB 4 POPC C14 CTL5 -0.350000 12.0110 0 + 7392 MEMB 4 POPC H14A HL 0.250000 1.00800 0 + 7393 MEMB 4 POPC H14B HL 0.250000 1.00800 0 + 7394 MEMB 4 POPC H14C HL 0.250000 1.00800 0 + 7395 MEMB 4 POPC C15 CTL5 -0.350000 12.0110 0 + 7396 MEMB 4 POPC H15A HL 0.250000 1.00800 0 + 7397 MEMB 4 POPC H15B HL 0.250000 1.00800 0 + 7398 MEMB 4 POPC H15C HL 0.250000 1.00800 0 + 7399 MEMB 4 POPC C11 CTL2 -0.800000E-01 12.0110 0 + 7400 MEMB 4 POPC H11A HAL2 0.900000E-01 1.00800 0 + 7401 MEMB 4 POPC H11B HAL2 0.900000E-01 1.00800 0 + 7402 MEMB 4 POPC P PL 1.50000 30.9740 0 + 7403 MEMB 4 POPC O13 O2L -0.780000 15.9994 0 + 7404 MEMB 4 POPC O14 O2L -0.780000 15.9994 0 + 7405 MEMB 4 POPC O12 OSLP -0.570000 15.9994 0 + 7406 MEMB 4 POPC O11 OSLP -0.570000 15.9994 0 + 7407 MEMB 4 POPC C1 CTL2 -0.800000E-01 12.0110 0 + 7408 MEMB 4 POPC HA HAL2 0.900000E-01 1.00800 0 + 7409 MEMB 4 POPC HB HAL2 0.900000E-01 1.00800 0 + 7410 MEMB 4 POPC C2 CTL1 0.170000 12.0110 0 + 7411 MEMB 4 POPC HS HAL1 0.900000E-01 1.00800 0 + 7412 MEMB 4 POPC O21 OSL -0.490000 15.9994 0 + 7413 MEMB 4 POPC C21 CL 0.900000 12.0110 0 + 7414 MEMB 4 POPC O22 OBL -0.630000 15.9994 0 + 7415 MEMB 4 POPC C22 CTL2 -0.220000 12.0110 0 + 7416 MEMB 4 POPC H2R HAL2 0.900000E-01 1.00800 0 + 7417 MEMB 4 POPC H2S HAL2 0.900000E-01 1.00800 0 + 7418 MEMB 4 POPC C3 CTL2 0.800000E-01 12.0110 0 + 7419 MEMB 4 POPC HX HAL2 0.900000E-01 1.00800 0 + 7420 MEMB 4 POPC HY HAL2 0.900000E-01 1.00800 0 + 7421 MEMB 4 POPC O31 OSL -0.490000 15.9994 0 + 7422 MEMB 4 POPC C31 CL 0.900000 12.0110 0 + 7423 MEMB 4 POPC O32 OBL -0.630000 15.9994 0 + 7424 MEMB 4 POPC C32 CTL2 -0.220000 12.0110 0 + 7425 MEMB 4 POPC H2X HAL2 0.900000E-01 1.00800 0 + 7426 MEMB 4 POPC H2Y HAL2 0.900000E-01 1.00800 0 + 7427 MEMB 4 POPC C23 CTL2 -0.180000 12.0110 0 + 7428 MEMB 4 POPC H3R HAL2 0.900000E-01 1.00800 0 + 7429 MEMB 4 POPC H3S HAL2 0.900000E-01 1.00800 0 + 7430 MEMB 4 POPC C24 CTL2 -0.180000 12.0110 0 + 7431 MEMB 4 POPC H4R HAL2 0.900000E-01 1.00800 0 + 7432 MEMB 4 POPC H4S HAL2 0.900000E-01 1.00800 0 + 7433 MEMB 4 POPC C25 CTL2 -0.180000 12.0110 0 + 7434 MEMB 4 POPC H5R HAL2 0.900000E-01 1.00800 0 + 7435 MEMB 4 POPC H5S HAL2 0.900000E-01 1.00800 0 + 7436 MEMB 4 POPC C26 CTL2 -0.180000 12.0110 0 + 7437 MEMB 4 POPC H6R HAL2 0.900000E-01 1.00800 0 + 7438 MEMB 4 POPC H6S HAL2 0.900000E-01 1.00800 0 + 7439 MEMB 4 POPC C27 CTL2 -0.180000 12.0110 0 + 7440 MEMB 4 POPC H7R HAL2 0.900000E-01 1.00800 0 + 7441 MEMB 4 POPC H7S HAL2 0.900000E-01 1.00800 0 + 7442 MEMB 4 POPC C28 CTL2 -0.180000 12.0110 0 + 7443 MEMB 4 POPC H8R HAL2 0.900000E-01 1.00800 0 + 7444 MEMB 4 POPC H8S HAL2 0.900000E-01 1.00800 0 + 7445 MEMB 4 POPC C29 CEL1 -0.150000 12.0110 0 + 7446 MEMB 4 POPC H91 HEL1 0.150000 1.00800 0 + 7447 MEMB 4 POPC C210 CEL1 -0.150000 12.0110 0 + 7448 MEMB 4 POPC H101 HEL1 0.150000 1.00800 0 + 7449 MEMB 4 POPC C211 CTL2 -0.180000 12.0110 0 + 7450 MEMB 4 POPC H11R HAL2 0.900000E-01 1.00800 0 + 7451 MEMB 4 POPC H11S HAL2 0.900000E-01 1.00800 0 + 7452 MEMB 4 POPC C212 CTL2 -0.180000 12.0110 0 + 7453 MEMB 4 POPC H12R HAL2 0.900000E-01 1.00800 0 + 7454 MEMB 4 POPC H12S HAL2 0.900000E-01 1.00800 0 + 7455 MEMB 4 POPC C213 CTL2 -0.180000 12.0110 0 + 7456 MEMB 4 POPC H13R HAL2 0.900000E-01 1.00800 0 + 7457 MEMB 4 POPC H13S HAL2 0.900000E-01 1.00800 0 + 7458 MEMB 4 POPC C214 CTL2 -0.180000 12.0110 0 + 7459 MEMB 4 POPC H14R HAL2 0.900000E-01 1.00800 0 + 7460 MEMB 4 POPC H14S HAL2 0.900000E-01 1.00800 0 + 7461 MEMB 4 POPC C215 CTL2 -0.180000 12.0110 0 + 7462 MEMB 4 POPC H15R HAL2 0.900000E-01 1.00800 0 + 7463 MEMB 4 POPC H15S HAL2 0.900000E-01 1.00800 0 + 7464 MEMB 4 POPC C216 CTL2 -0.180000 12.0110 0 + 7465 MEMB 4 POPC H16R HAL2 0.900000E-01 1.00800 0 + 7466 MEMB 4 POPC H16S HAL2 0.900000E-01 1.00800 0 + 7467 MEMB 4 POPC C217 CTL2 -0.180000 12.0110 0 + 7468 MEMB 4 POPC H17R HAL2 0.900000E-01 1.00800 0 + 7469 MEMB 4 POPC H17S HAL2 0.900000E-01 1.00800 0 + 7470 MEMB 4 POPC C218 CTL3 -0.270000 12.0110 0 + 7471 MEMB 4 POPC H18R HAL3 0.900000E-01 1.00800 0 + 7472 MEMB 4 POPC H18S HAL3 0.900000E-01 1.00800 0 + 7473 MEMB 4 POPC H18T HAL3 0.900000E-01 1.00800 0 + 7474 MEMB 4 POPC C33 CTL2 -0.180000 12.0110 0 + 7475 MEMB 4 POPC H3X HAL2 0.900000E-01 1.00800 0 + 7476 MEMB 4 POPC H3Y HAL2 0.900000E-01 1.00800 0 + 7477 MEMB 4 POPC C34 CTL2 -0.180000 12.0110 0 + 7478 MEMB 4 POPC H4X HAL2 0.900000E-01 1.00800 0 + 7479 MEMB 4 POPC H4Y HAL2 0.900000E-01 1.00800 0 + 7480 MEMB 4 POPC C35 CTL2 -0.180000 12.0110 0 + 7481 MEMB 4 POPC H5X HAL2 0.900000E-01 1.00800 0 + 7482 MEMB 4 POPC H5Y HAL2 0.900000E-01 1.00800 0 + 7483 MEMB 4 POPC C36 CTL2 -0.180000 12.0110 0 + 7484 MEMB 4 POPC H6X HAL2 0.900000E-01 1.00800 0 + 7485 MEMB 4 POPC H6Y HAL2 0.900000E-01 1.00800 0 + 7486 MEMB 4 POPC C37 CTL2 -0.180000 12.0110 0 + 7487 MEMB 4 POPC H7X HAL2 0.900000E-01 1.00800 0 + 7488 MEMB 4 POPC H7Y HAL2 0.900000E-01 1.00800 0 + 7489 MEMB 4 POPC C38 CTL2 -0.180000 12.0110 0 + 7490 MEMB 4 POPC H8X HAL2 0.900000E-01 1.00800 0 + 7491 MEMB 4 POPC H8Y HAL2 0.900000E-01 1.00800 0 + 7492 MEMB 4 POPC C39 CTL2 -0.180000 12.0110 0 + 7493 MEMB 4 POPC H9X HAL2 0.900000E-01 1.00800 0 + 7494 MEMB 4 POPC H9Y HAL2 0.900000E-01 1.00800 0 + 7495 MEMB 4 POPC C310 CTL2 -0.180000 12.0110 0 + 7496 MEMB 4 POPC H10X HAL2 0.900000E-01 1.00800 0 + 7497 MEMB 4 POPC H10Y HAL2 0.900000E-01 1.00800 0 + 7498 MEMB 4 POPC C311 CTL2 -0.180000 12.0110 0 + 7499 MEMB 4 POPC H11X HAL2 0.900000E-01 1.00800 0 + 7500 MEMB 4 POPC H11Y HAL2 0.900000E-01 1.00800 0 + 7501 MEMB 4 POPC C312 CTL2 -0.180000 12.0110 0 + 7502 MEMB 4 POPC H12X HAL2 0.900000E-01 1.00800 0 + 7503 MEMB 4 POPC H12Y HAL2 0.900000E-01 1.00800 0 + 7504 MEMB 4 POPC C313 CTL2 -0.180000 12.0110 0 + 7505 MEMB 4 POPC H13X HAL2 0.900000E-01 1.00800 0 + 7506 MEMB 4 POPC H13Y HAL2 0.900000E-01 1.00800 0 + 7507 MEMB 4 POPC C314 CTL2 -0.180000 12.0110 0 + 7508 MEMB 4 POPC H14X HAL2 0.900000E-01 1.00800 0 + 7509 MEMB 4 POPC H14Y HAL2 0.900000E-01 1.00800 0 + 7510 MEMB 4 POPC C315 CTL2 -0.180000 12.0110 0 + 7511 MEMB 4 POPC H15X HAL2 0.900000E-01 1.00800 0 + 7512 MEMB 4 POPC H15Y HAL2 0.900000E-01 1.00800 0 + 7513 MEMB 4 POPC C316 CTL3 -0.270000 12.0110 0 + 7514 MEMB 4 POPC H16X HAL3 0.900000E-01 1.00800 0 + 7515 MEMB 4 POPC H16Y HAL3 0.900000E-01 1.00800 0 + 7516 MEMB 4 POPC H16Z HAL3 0.900000E-01 1.00800 0 + 7517 MEMB 5 POPC N NTL -0.600000 14.0070 0 + 7518 MEMB 5 POPC C12 CTL2 -0.100000 12.0110 0 + 7519 MEMB 5 POPC H12A HL 0.250000 1.00800 0 + 7520 MEMB 5 POPC H12B HL 0.250000 1.00800 0 + 7521 MEMB 5 POPC C13 CTL5 -0.350000 12.0110 0 + 7522 MEMB 5 POPC H13A HL 0.250000 1.00800 0 + 7523 MEMB 5 POPC H13B HL 0.250000 1.00800 0 + 7524 MEMB 5 POPC H13C HL 0.250000 1.00800 0 + 7525 MEMB 5 POPC C14 CTL5 -0.350000 12.0110 0 + 7526 MEMB 5 POPC H14A HL 0.250000 1.00800 0 + 7527 MEMB 5 POPC H14B HL 0.250000 1.00800 0 + 7528 MEMB 5 POPC H14C HL 0.250000 1.00800 0 + 7529 MEMB 5 POPC C15 CTL5 -0.350000 12.0110 0 + 7530 MEMB 5 POPC H15A HL 0.250000 1.00800 0 + 7531 MEMB 5 POPC H15B HL 0.250000 1.00800 0 + 7532 MEMB 5 POPC H15C HL 0.250000 1.00800 0 + 7533 MEMB 5 POPC C11 CTL2 -0.800000E-01 12.0110 0 + 7534 MEMB 5 POPC H11A HAL2 0.900000E-01 1.00800 0 + 7535 MEMB 5 POPC H11B HAL2 0.900000E-01 1.00800 0 + 7536 MEMB 5 POPC P PL 1.50000 30.9740 0 + 7537 MEMB 5 POPC O13 O2L -0.780000 15.9994 0 + 7538 MEMB 5 POPC O14 O2L -0.780000 15.9994 0 + 7539 MEMB 5 POPC O12 OSLP -0.570000 15.9994 0 + 7540 MEMB 5 POPC O11 OSLP -0.570000 15.9994 0 + 7541 MEMB 5 POPC C1 CTL2 -0.800000E-01 12.0110 0 + 7542 MEMB 5 POPC HA HAL2 0.900000E-01 1.00800 0 + 7543 MEMB 5 POPC HB HAL2 0.900000E-01 1.00800 0 + 7544 MEMB 5 POPC C2 CTL1 0.170000 12.0110 0 + 7545 MEMB 5 POPC HS HAL1 0.900000E-01 1.00800 0 + 7546 MEMB 5 POPC O21 OSL -0.490000 15.9994 0 + 7547 MEMB 5 POPC C21 CL 0.900000 12.0110 0 + 7548 MEMB 5 POPC O22 OBL -0.630000 15.9994 0 + 7549 MEMB 5 POPC C22 CTL2 -0.220000 12.0110 0 + 7550 MEMB 5 POPC H2R HAL2 0.900000E-01 1.00800 0 + 7551 MEMB 5 POPC H2S HAL2 0.900000E-01 1.00800 0 + 7552 MEMB 5 POPC C3 CTL2 0.800000E-01 12.0110 0 + 7553 MEMB 5 POPC HX HAL2 0.900000E-01 1.00800 0 + 7554 MEMB 5 POPC HY HAL2 0.900000E-01 1.00800 0 + 7555 MEMB 5 POPC O31 OSL -0.490000 15.9994 0 + 7556 MEMB 5 POPC C31 CL 0.900000 12.0110 0 + 7557 MEMB 5 POPC O32 OBL -0.630000 15.9994 0 + 7558 MEMB 5 POPC C32 CTL2 -0.220000 12.0110 0 + 7559 MEMB 5 POPC H2X HAL2 0.900000E-01 1.00800 0 + 7560 MEMB 5 POPC H2Y HAL2 0.900000E-01 1.00800 0 + 7561 MEMB 5 POPC C23 CTL2 -0.180000 12.0110 0 + 7562 MEMB 5 POPC H3R HAL2 0.900000E-01 1.00800 0 + 7563 MEMB 5 POPC H3S HAL2 0.900000E-01 1.00800 0 + 7564 MEMB 5 POPC C24 CTL2 -0.180000 12.0110 0 + 7565 MEMB 5 POPC H4R HAL2 0.900000E-01 1.00800 0 + 7566 MEMB 5 POPC H4S HAL2 0.900000E-01 1.00800 0 + 7567 MEMB 5 POPC C25 CTL2 -0.180000 12.0110 0 + 7568 MEMB 5 POPC H5R HAL2 0.900000E-01 1.00800 0 + 7569 MEMB 5 POPC H5S HAL2 0.900000E-01 1.00800 0 + 7570 MEMB 5 POPC C26 CTL2 -0.180000 12.0110 0 + 7571 MEMB 5 POPC H6R HAL2 0.900000E-01 1.00800 0 + 7572 MEMB 5 POPC H6S HAL2 0.900000E-01 1.00800 0 + 7573 MEMB 5 POPC C27 CTL2 -0.180000 12.0110 0 + 7574 MEMB 5 POPC H7R HAL2 0.900000E-01 1.00800 0 + 7575 MEMB 5 POPC H7S HAL2 0.900000E-01 1.00800 0 + 7576 MEMB 5 POPC C28 CTL2 -0.180000 12.0110 0 + 7577 MEMB 5 POPC H8R HAL2 0.900000E-01 1.00800 0 + 7578 MEMB 5 POPC H8S HAL2 0.900000E-01 1.00800 0 + 7579 MEMB 5 POPC C29 CEL1 -0.150000 12.0110 0 + 7580 MEMB 5 POPC H91 HEL1 0.150000 1.00800 0 + 7581 MEMB 5 POPC C210 CEL1 -0.150000 12.0110 0 + 7582 MEMB 5 POPC H101 HEL1 0.150000 1.00800 0 + 7583 MEMB 5 POPC C211 CTL2 -0.180000 12.0110 0 + 7584 MEMB 5 POPC H11R HAL2 0.900000E-01 1.00800 0 + 7585 MEMB 5 POPC H11S HAL2 0.900000E-01 1.00800 0 + 7586 MEMB 5 POPC C212 CTL2 -0.180000 12.0110 0 + 7587 MEMB 5 POPC H12R HAL2 0.900000E-01 1.00800 0 + 7588 MEMB 5 POPC H12S HAL2 0.900000E-01 1.00800 0 + 7589 MEMB 5 POPC C213 CTL2 -0.180000 12.0110 0 + 7590 MEMB 5 POPC H13R HAL2 0.900000E-01 1.00800 0 + 7591 MEMB 5 POPC H13S HAL2 0.900000E-01 1.00800 0 + 7592 MEMB 5 POPC C214 CTL2 -0.180000 12.0110 0 + 7593 MEMB 5 POPC H14R HAL2 0.900000E-01 1.00800 0 + 7594 MEMB 5 POPC H14S HAL2 0.900000E-01 1.00800 0 + 7595 MEMB 5 POPC C215 CTL2 -0.180000 12.0110 0 + 7596 MEMB 5 POPC H15R HAL2 0.900000E-01 1.00800 0 + 7597 MEMB 5 POPC H15S HAL2 0.900000E-01 1.00800 0 + 7598 MEMB 5 POPC C216 CTL2 -0.180000 12.0110 0 + 7599 MEMB 5 POPC H16R HAL2 0.900000E-01 1.00800 0 + 7600 MEMB 5 POPC H16S HAL2 0.900000E-01 1.00800 0 + 7601 MEMB 5 POPC C217 CTL2 -0.180000 12.0110 0 + 7602 MEMB 5 POPC H17R HAL2 0.900000E-01 1.00800 0 + 7603 MEMB 5 POPC H17S HAL2 0.900000E-01 1.00800 0 + 7604 MEMB 5 POPC C218 CTL3 -0.270000 12.0110 0 + 7605 MEMB 5 POPC H18R HAL3 0.900000E-01 1.00800 0 + 7606 MEMB 5 POPC H18S HAL3 0.900000E-01 1.00800 0 + 7607 MEMB 5 POPC H18T HAL3 0.900000E-01 1.00800 0 + 7608 MEMB 5 POPC C33 CTL2 -0.180000 12.0110 0 + 7609 MEMB 5 POPC H3X HAL2 0.900000E-01 1.00800 0 + 7610 MEMB 5 POPC H3Y HAL2 0.900000E-01 1.00800 0 + 7611 MEMB 5 POPC C34 CTL2 -0.180000 12.0110 0 + 7612 MEMB 5 POPC H4X HAL2 0.900000E-01 1.00800 0 + 7613 MEMB 5 POPC H4Y HAL2 0.900000E-01 1.00800 0 + 7614 MEMB 5 POPC C35 CTL2 -0.180000 12.0110 0 + 7615 MEMB 5 POPC H5X HAL2 0.900000E-01 1.00800 0 + 7616 MEMB 5 POPC H5Y HAL2 0.900000E-01 1.00800 0 + 7617 MEMB 5 POPC C36 CTL2 -0.180000 12.0110 0 + 7618 MEMB 5 POPC H6X HAL2 0.900000E-01 1.00800 0 + 7619 MEMB 5 POPC H6Y HAL2 0.900000E-01 1.00800 0 + 7620 MEMB 5 POPC C37 CTL2 -0.180000 12.0110 0 + 7621 MEMB 5 POPC H7X HAL2 0.900000E-01 1.00800 0 + 7622 MEMB 5 POPC H7Y HAL2 0.900000E-01 1.00800 0 + 7623 MEMB 5 POPC C38 CTL2 -0.180000 12.0110 0 + 7624 MEMB 5 POPC H8X HAL2 0.900000E-01 1.00800 0 + 7625 MEMB 5 POPC H8Y HAL2 0.900000E-01 1.00800 0 + 7626 MEMB 5 POPC C39 CTL2 -0.180000 12.0110 0 + 7627 MEMB 5 POPC H9X HAL2 0.900000E-01 1.00800 0 + 7628 MEMB 5 POPC H9Y HAL2 0.900000E-01 1.00800 0 + 7629 MEMB 5 POPC C310 CTL2 -0.180000 12.0110 0 + 7630 MEMB 5 POPC H10X HAL2 0.900000E-01 1.00800 0 + 7631 MEMB 5 POPC H10Y HAL2 0.900000E-01 1.00800 0 + 7632 MEMB 5 POPC C311 CTL2 -0.180000 12.0110 0 + 7633 MEMB 5 POPC H11X HAL2 0.900000E-01 1.00800 0 + 7634 MEMB 5 POPC H11Y HAL2 0.900000E-01 1.00800 0 + 7635 MEMB 5 POPC C312 CTL2 -0.180000 12.0110 0 + 7636 MEMB 5 POPC H12X HAL2 0.900000E-01 1.00800 0 + 7637 MEMB 5 POPC H12Y HAL2 0.900000E-01 1.00800 0 + 7638 MEMB 5 POPC C313 CTL2 -0.180000 12.0110 0 + 7639 MEMB 5 POPC H13X HAL2 0.900000E-01 1.00800 0 + 7640 MEMB 5 POPC H13Y HAL2 0.900000E-01 1.00800 0 + 7641 MEMB 5 POPC C314 CTL2 -0.180000 12.0110 0 + 7642 MEMB 5 POPC H14X HAL2 0.900000E-01 1.00800 0 + 7643 MEMB 5 POPC H14Y HAL2 0.900000E-01 1.00800 0 + 7644 MEMB 5 POPC C315 CTL2 -0.180000 12.0110 0 + 7645 MEMB 5 POPC H15X HAL2 0.900000E-01 1.00800 0 + 7646 MEMB 5 POPC H15Y HAL2 0.900000E-01 1.00800 0 + 7647 MEMB 5 POPC C316 CTL3 -0.270000 12.0110 0 + 7648 MEMB 5 POPC H16X HAL3 0.900000E-01 1.00800 0 + 7649 MEMB 5 POPC H16Y HAL3 0.900000E-01 1.00800 0 + 7650 MEMB 5 POPC H16Z HAL3 0.900000E-01 1.00800 0 + 7651 MEMB 6 POPC N NTL -0.600000 14.0070 0 + 7652 MEMB 6 POPC C12 CTL2 -0.100000 12.0110 0 + 7653 MEMB 6 POPC H12A HL 0.250000 1.00800 0 + 7654 MEMB 6 POPC H12B HL 0.250000 1.00800 0 + 7655 MEMB 6 POPC C13 CTL5 -0.350000 12.0110 0 + 7656 MEMB 6 POPC H13A HL 0.250000 1.00800 0 + 7657 MEMB 6 POPC H13B HL 0.250000 1.00800 0 + 7658 MEMB 6 POPC H13C HL 0.250000 1.00800 0 + 7659 MEMB 6 POPC C14 CTL5 -0.350000 12.0110 0 + 7660 MEMB 6 POPC H14A HL 0.250000 1.00800 0 + 7661 MEMB 6 POPC H14B HL 0.250000 1.00800 0 + 7662 MEMB 6 POPC H14C HL 0.250000 1.00800 0 + 7663 MEMB 6 POPC C15 CTL5 -0.350000 12.0110 0 + 7664 MEMB 6 POPC H15A HL 0.250000 1.00800 0 + 7665 MEMB 6 POPC H15B HL 0.250000 1.00800 0 + 7666 MEMB 6 POPC H15C HL 0.250000 1.00800 0 + 7667 MEMB 6 POPC C11 CTL2 -0.800000E-01 12.0110 0 + 7668 MEMB 6 POPC H11A HAL2 0.900000E-01 1.00800 0 + 7669 MEMB 6 POPC H11B HAL2 0.900000E-01 1.00800 0 + 7670 MEMB 6 POPC P PL 1.50000 30.9740 0 + 7671 MEMB 6 POPC O13 O2L -0.780000 15.9994 0 + 7672 MEMB 6 POPC O14 O2L -0.780000 15.9994 0 + 7673 MEMB 6 POPC O12 OSLP -0.570000 15.9994 0 + 7674 MEMB 6 POPC O11 OSLP -0.570000 15.9994 0 + 7675 MEMB 6 POPC C1 CTL2 -0.800000E-01 12.0110 0 + 7676 MEMB 6 POPC HA HAL2 0.900000E-01 1.00800 0 + 7677 MEMB 6 POPC HB HAL2 0.900000E-01 1.00800 0 + 7678 MEMB 6 POPC C2 CTL1 0.170000 12.0110 0 + 7679 MEMB 6 POPC HS HAL1 0.900000E-01 1.00800 0 + 7680 MEMB 6 POPC O21 OSL -0.490000 15.9994 0 + 7681 MEMB 6 POPC C21 CL 0.900000 12.0110 0 + 7682 MEMB 6 POPC O22 OBL -0.630000 15.9994 0 + 7683 MEMB 6 POPC C22 CTL2 -0.220000 12.0110 0 + 7684 MEMB 6 POPC H2R HAL2 0.900000E-01 1.00800 0 + 7685 MEMB 6 POPC H2S HAL2 0.900000E-01 1.00800 0 + 7686 MEMB 6 POPC C3 CTL2 0.800000E-01 12.0110 0 + 7687 MEMB 6 POPC HX HAL2 0.900000E-01 1.00800 0 + 7688 MEMB 6 POPC HY HAL2 0.900000E-01 1.00800 0 + 7689 MEMB 6 POPC O31 OSL -0.490000 15.9994 0 + 7690 MEMB 6 POPC C31 CL 0.900000 12.0110 0 + 7691 MEMB 6 POPC O32 OBL -0.630000 15.9994 0 + 7692 MEMB 6 POPC C32 CTL2 -0.220000 12.0110 0 + 7693 MEMB 6 POPC H2X HAL2 0.900000E-01 1.00800 0 + 7694 MEMB 6 POPC H2Y HAL2 0.900000E-01 1.00800 0 + 7695 MEMB 6 POPC C23 CTL2 -0.180000 12.0110 0 + 7696 MEMB 6 POPC H3R HAL2 0.900000E-01 1.00800 0 + 7697 MEMB 6 POPC H3S HAL2 0.900000E-01 1.00800 0 + 7698 MEMB 6 POPC C24 CTL2 -0.180000 12.0110 0 + 7699 MEMB 6 POPC H4R HAL2 0.900000E-01 1.00800 0 + 7700 MEMB 6 POPC H4S HAL2 0.900000E-01 1.00800 0 + 7701 MEMB 6 POPC C25 CTL2 -0.180000 12.0110 0 + 7702 MEMB 6 POPC H5R HAL2 0.900000E-01 1.00800 0 + 7703 MEMB 6 POPC H5S HAL2 0.900000E-01 1.00800 0 + 7704 MEMB 6 POPC C26 CTL2 -0.180000 12.0110 0 + 7705 MEMB 6 POPC H6R HAL2 0.900000E-01 1.00800 0 + 7706 MEMB 6 POPC H6S HAL2 0.900000E-01 1.00800 0 + 7707 MEMB 6 POPC C27 CTL2 -0.180000 12.0110 0 + 7708 MEMB 6 POPC H7R HAL2 0.900000E-01 1.00800 0 + 7709 MEMB 6 POPC H7S HAL2 0.900000E-01 1.00800 0 + 7710 MEMB 6 POPC C28 CTL2 -0.180000 12.0110 0 + 7711 MEMB 6 POPC H8R HAL2 0.900000E-01 1.00800 0 + 7712 MEMB 6 POPC H8S HAL2 0.900000E-01 1.00800 0 + 7713 MEMB 6 POPC C29 CEL1 -0.150000 12.0110 0 + 7714 MEMB 6 POPC H91 HEL1 0.150000 1.00800 0 + 7715 MEMB 6 POPC C210 CEL1 -0.150000 12.0110 0 + 7716 MEMB 6 POPC H101 HEL1 0.150000 1.00800 0 + 7717 MEMB 6 POPC C211 CTL2 -0.180000 12.0110 0 + 7718 MEMB 6 POPC H11R HAL2 0.900000E-01 1.00800 0 + 7719 MEMB 6 POPC H11S HAL2 0.900000E-01 1.00800 0 + 7720 MEMB 6 POPC C212 CTL2 -0.180000 12.0110 0 + 7721 MEMB 6 POPC H12R HAL2 0.900000E-01 1.00800 0 + 7722 MEMB 6 POPC H12S HAL2 0.900000E-01 1.00800 0 + 7723 MEMB 6 POPC C213 CTL2 -0.180000 12.0110 0 + 7724 MEMB 6 POPC H13R HAL2 0.900000E-01 1.00800 0 + 7725 MEMB 6 POPC H13S HAL2 0.900000E-01 1.00800 0 + 7726 MEMB 6 POPC C214 CTL2 -0.180000 12.0110 0 + 7727 MEMB 6 POPC H14R HAL2 0.900000E-01 1.00800 0 + 7728 MEMB 6 POPC H14S HAL2 0.900000E-01 1.00800 0 + 7729 MEMB 6 POPC C215 CTL2 -0.180000 12.0110 0 + 7730 MEMB 6 POPC H15R HAL2 0.900000E-01 1.00800 0 + 7731 MEMB 6 POPC H15S HAL2 0.900000E-01 1.00800 0 + 7732 MEMB 6 POPC C216 CTL2 -0.180000 12.0110 0 + 7733 MEMB 6 POPC H16R HAL2 0.900000E-01 1.00800 0 + 7734 MEMB 6 POPC H16S HAL2 0.900000E-01 1.00800 0 + 7735 MEMB 6 POPC C217 CTL2 -0.180000 12.0110 0 + 7736 MEMB 6 POPC H17R HAL2 0.900000E-01 1.00800 0 + 7737 MEMB 6 POPC H17S HAL2 0.900000E-01 1.00800 0 + 7738 MEMB 6 POPC C218 CTL3 -0.270000 12.0110 0 + 7739 MEMB 6 POPC H18R HAL3 0.900000E-01 1.00800 0 + 7740 MEMB 6 POPC H18S HAL3 0.900000E-01 1.00800 0 + 7741 MEMB 6 POPC H18T HAL3 0.900000E-01 1.00800 0 + 7742 MEMB 6 POPC C33 CTL2 -0.180000 12.0110 0 + 7743 MEMB 6 POPC H3X HAL2 0.900000E-01 1.00800 0 + 7744 MEMB 6 POPC H3Y HAL2 0.900000E-01 1.00800 0 + 7745 MEMB 6 POPC C34 CTL2 -0.180000 12.0110 0 + 7746 MEMB 6 POPC H4X HAL2 0.900000E-01 1.00800 0 + 7747 MEMB 6 POPC H4Y HAL2 0.900000E-01 1.00800 0 + 7748 MEMB 6 POPC C35 CTL2 -0.180000 12.0110 0 + 7749 MEMB 6 POPC H5X HAL2 0.900000E-01 1.00800 0 + 7750 MEMB 6 POPC H5Y HAL2 0.900000E-01 1.00800 0 + 7751 MEMB 6 POPC C36 CTL2 -0.180000 12.0110 0 + 7752 MEMB 6 POPC H6X HAL2 0.900000E-01 1.00800 0 + 7753 MEMB 6 POPC H6Y HAL2 0.900000E-01 1.00800 0 + 7754 MEMB 6 POPC C37 CTL2 -0.180000 12.0110 0 + 7755 MEMB 6 POPC H7X HAL2 0.900000E-01 1.00800 0 + 7756 MEMB 6 POPC H7Y HAL2 0.900000E-01 1.00800 0 + 7757 MEMB 6 POPC C38 CTL2 -0.180000 12.0110 0 + 7758 MEMB 6 POPC H8X HAL2 0.900000E-01 1.00800 0 + 7759 MEMB 6 POPC H8Y HAL2 0.900000E-01 1.00800 0 + 7760 MEMB 6 POPC C39 CTL2 -0.180000 12.0110 0 + 7761 MEMB 6 POPC H9X HAL2 0.900000E-01 1.00800 0 + 7762 MEMB 6 POPC H9Y HAL2 0.900000E-01 1.00800 0 + 7763 MEMB 6 POPC C310 CTL2 -0.180000 12.0110 0 + 7764 MEMB 6 POPC H10X HAL2 0.900000E-01 1.00800 0 + 7765 MEMB 6 POPC H10Y HAL2 0.900000E-01 1.00800 0 + 7766 MEMB 6 POPC C311 CTL2 -0.180000 12.0110 0 + 7767 MEMB 6 POPC H11X HAL2 0.900000E-01 1.00800 0 + 7768 MEMB 6 POPC H11Y HAL2 0.900000E-01 1.00800 0 + 7769 MEMB 6 POPC C312 CTL2 -0.180000 12.0110 0 + 7770 MEMB 6 POPC H12X HAL2 0.900000E-01 1.00800 0 + 7771 MEMB 6 POPC H12Y HAL2 0.900000E-01 1.00800 0 + 7772 MEMB 6 POPC C313 CTL2 -0.180000 12.0110 0 + 7773 MEMB 6 POPC H13X HAL2 0.900000E-01 1.00800 0 + 7774 MEMB 6 POPC H13Y HAL2 0.900000E-01 1.00800 0 + 7775 MEMB 6 POPC C314 CTL2 -0.180000 12.0110 0 + 7776 MEMB 6 POPC H14X HAL2 0.900000E-01 1.00800 0 + 7777 MEMB 6 POPC H14Y HAL2 0.900000E-01 1.00800 0 + 7778 MEMB 6 POPC C315 CTL2 -0.180000 12.0110 0 + 7779 MEMB 6 POPC H15X HAL2 0.900000E-01 1.00800 0 + 7780 MEMB 6 POPC H15Y HAL2 0.900000E-01 1.00800 0 + 7781 MEMB 6 POPC C316 CTL3 -0.270000 12.0110 0 + 7782 MEMB 6 POPC H16X HAL3 0.900000E-01 1.00800 0 + 7783 MEMB 6 POPC H16Y HAL3 0.900000E-01 1.00800 0 + 7784 MEMB 6 POPC H16Z HAL3 0.900000E-01 1.00800 0 + 7785 MEMB 7 POPC N NTL -0.600000 14.0070 0 + 7786 MEMB 7 POPC C12 CTL2 -0.100000 12.0110 0 + 7787 MEMB 7 POPC H12A HL 0.250000 1.00800 0 + 7788 MEMB 7 POPC H12B HL 0.250000 1.00800 0 + 7789 MEMB 7 POPC C13 CTL5 -0.350000 12.0110 0 + 7790 MEMB 7 POPC H13A HL 0.250000 1.00800 0 + 7791 MEMB 7 POPC H13B HL 0.250000 1.00800 0 + 7792 MEMB 7 POPC H13C HL 0.250000 1.00800 0 + 7793 MEMB 7 POPC C14 CTL5 -0.350000 12.0110 0 + 7794 MEMB 7 POPC H14A HL 0.250000 1.00800 0 + 7795 MEMB 7 POPC H14B HL 0.250000 1.00800 0 + 7796 MEMB 7 POPC H14C HL 0.250000 1.00800 0 + 7797 MEMB 7 POPC C15 CTL5 -0.350000 12.0110 0 + 7798 MEMB 7 POPC H15A HL 0.250000 1.00800 0 + 7799 MEMB 7 POPC H15B HL 0.250000 1.00800 0 + 7800 MEMB 7 POPC H15C HL 0.250000 1.00800 0 + 7801 MEMB 7 POPC C11 CTL2 -0.800000E-01 12.0110 0 + 7802 MEMB 7 POPC H11A HAL2 0.900000E-01 1.00800 0 + 7803 MEMB 7 POPC H11B HAL2 0.900000E-01 1.00800 0 + 7804 MEMB 7 POPC P PL 1.50000 30.9740 0 + 7805 MEMB 7 POPC O13 O2L -0.780000 15.9994 0 + 7806 MEMB 7 POPC O14 O2L -0.780000 15.9994 0 + 7807 MEMB 7 POPC O12 OSLP -0.570000 15.9994 0 + 7808 MEMB 7 POPC O11 OSLP -0.570000 15.9994 0 + 7809 MEMB 7 POPC C1 CTL2 -0.800000E-01 12.0110 0 + 7810 MEMB 7 POPC HA HAL2 0.900000E-01 1.00800 0 + 7811 MEMB 7 POPC HB HAL2 0.900000E-01 1.00800 0 + 7812 MEMB 7 POPC C2 CTL1 0.170000 12.0110 0 + 7813 MEMB 7 POPC HS HAL1 0.900000E-01 1.00800 0 + 7814 MEMB 7 POPC O21 OSL -0.490000 15.9994 0 + 7815 MEMB 7 POPC C21 CL 0.900000 12.0110 0 + 7816 MEMB 7 POPC O22 OBL -0.630000 15.9994 0 + 7817 MEMB 7 POPC C22 CTL2 -0.220000 12.0110 0 + 7818 MEMB 7 POPC H2R HAL2 0.900000E-01 1.00800 0 + 7819 MEMB 7 POPC H2S HAL2 0.900000E-01 1.00800 0 + 7820 MEMB 7 POPC C3 CTL2 0.800000E-01 12.0110 0 + 7821 MEMB 7 POPC HX HAL2 0.900000E-01 1.00800 0 + 7822 MEMB 7 POPC HY HAL2 0.900000E-01 1.00800 0 + 7823 MEMB 7 POPC O31 OSL -0.490000 15.9994 0 + 7824 MEMB 7 POPC C31 CL 0.900000 12.0110 0 + 7825 MEMB 7 POPC O32 OBL -0.630000 15.9994 0 + 7826 MEMB 7 POPC C32 CTL2 -0.220000 12.0110 0 + 7827 MEMB 7 POPC H2X HAL2 0.900000E-01 1.00800 0 + 7828 MEMB 7 POPC H2Y HAL2 0.900000E-01 1.00800 0 + 7829 MEMB 7 POPC C23 CTL2 -0.180000 12.0110 0 + 7830 MEMB 7 POPC H3R HAL2 0.900000E-01 1.00800 0 + 7831 MEMB 7 POPC H3S HAL2 0.900000E-01 1.00800 0 + 7832 MEMB 7 POPC C24 CTL2 -0.180000 12.0110 0 + 7833 MEMB 7 POPC H4R HAL2 0.900000E-01 1.00800 0 + 7834 MEMB 7 POPC H4S HAL2 0.900000E-01 1.00800 0 + 7835 MEMB 7 POPC C25 CTL2 -0.180000 12.0110 0 + 7836 MEMB 7 POPC H5R HAL2 0.900000E-01 1.00800 0 + 7837 MEMB 7 POPC H5S HAL2 0.900000E-01 1.00800 0 + 7838 MEMB 7 POPC C26 CTL2 -0.180000 12.0110 0 + 7839 MEMB 7 POPC H6R HAL2 0.900000E-01 1.00800 0 + 7840 MEMB 7 POPC H6S HAL2 0.900000E-01 1.00800 0 + 7841 MEMB 7 POPC C27 CTL2 -0.180000 12.0110 0 + 7842 MEMB 7 POPC H7R HAL2 0.900000E-01 1.00800 0 + 7843 MEMB 7 POPC H7S HAL2 0.900000E-01 1.00800 0 + 7844 MEMB 7 POPC C28 CTL2 -0.180000 12.0110 0 + 7845 MEMB 7 POPC H8R HAL2 0.900000E-01 1.00800 0 + 7846 MEMB 7 POPC H8S HAL2 0.900000E-01 1.00800 0 + 7847 MEMB 7 POPC C29 CEL1 -0.150000 12.0110 0 + 7848 MEMB 7 POPC H91 HEL1 0.150000 1.00800 0 + 7849 MEMB 7 POPC C210 CEL1 -0.150000 12.0110 0 + 7850 MEMB 7 POPC H101 HEL1 0.150000 1.00800 0 + 7851 MEMB 7 POPC C211 CTL2 -0.180000 12.0110 0 + 7852 MEMB 7 POPC H11R HAL2 0.900000E-01 1.00800 0 + 7853 MEMB 7 POPC H11S HAL2 0.900000E-01 1.00800 0 + 7854 MEMB 7 POPC C212 CTL2 -0.180000 12.0110 0 + 7855 MEMB 7 POPC H12R HAL2 0.900000E-01 1.00800 0 + 7856 MEMB 7 POPC H12S HAL2 0.900000E-01 1.00800 0 + 7857 MEMB 7 POPC C213 CTL2 -0.180000 12.0110 0 + 7858 MEMB 7 POPC H13R HAL2 0.900000E-01 1.00800 0 + 7859 MEMB 7 POPC H13S HAL2 0.900000E-01 1.00800 0 + 7860 MEMB 7 POPC C214 CTL2 -0.180000 12.0110 0 + 7861 MEMB 7 POPC H14R HAL2 0.900000E-01 1.00800 0 + 7862 MEMB 7 POPC H14S HAL2 0.900000E-01 1.00800 0 + 7863 MEMB 7 POPC C215 CTL2 -0.180000 12.0110 0 + 7864 MEMB 7 POPC H15R HAL2 0.900000E-01 1.00800 0 + 7865 MEMB 7 POPC H15S HAL2 0.900000E-01 1.00800 0 + 7866 MEMB 7 POPC C216 CTL2 -0.180000 12.0110 0 + 7867 MEMB 7 POPC H16R HAL2 0.900000E-01 1.00800 0 + 7868 MEMB 7 POPC H16S HAL2 0.900000E-01 1.00800 0 + 7869 MEMB 7 POPC C217 CTL2 -0.180000 12.0110 0 + 7870 MEMB 7 POPC H17R HAL2 0.900000E-01 1.00800 0 + 7871 MEMB 7 POPC H17S HAL2 0.900000E-01 1.00800 0 + 7872 MEMB 7 POPC C218 CTL3 -0.270000 12.0110 0 + 7873 MEMB 7 POPC H18R HAL3 0.900000E-01 1.00800 0 + 7874 MEMB 7 POPC H18S HAL3 0.900000E-01 1.00800 0 + 7875 MEMB 7 POPC H18T HAL3 0.900000E-01 1.00800 0 + 7876 MEMB 7 POPC C33 CTL2 -0.180000 12.0110 0 + 7877 MEMB 7 POPC H3X HAL2 0.900000E-01 1.00800 0 + 7878 MEMB 7 POPC H3Y HAL2 0.900000E-01 1.00800 0 + 7879 MEMB 7 POPC C34 CTL2 -0.180000 12.0110 0 + 7880 MEMB 7 POPC H4X HAL2 0.900000E-01 1.00800 0 + 7881 MEMB 7 POPC H4Y HAL2 0.900000E-01 1.00800 0 + 7882 MEMB 7 POPC C35 CTL2 -0.180000 12.0110 0 + 7883 MEMB 7 POPC H5X HAL2 0.900000E-01 1.00800 0 + 7884 MEMB 7 POPC H5Y HAL2 0.900000E-01 1.00800 0 + 7885 MEMB 7 POPC C36 CTL2 -0.180000 12.0110 0 + 7886 MEMB 7 POPC H6X HAL2 0.900000E-01 1.00800 0 + 7887 MEMB 7 POPC H6Y HAL2 0.900000E-01 1.00800 0 + 7888 MEMB 7 POPC C37 CTL2 -0.180000 12.0110 0 + 7889 MEMB 7 POPC H7X HAL2 0.900000E-01 1.00800 0 + 7890 MEMB 7 POPC H7Y HAL2 0.900000E-01 1.00800 0 + 7891 MEMB 7 POPC C38 CTL2 -0.180000 12.0110 0 + 7892 MEMB 7 POPC H8X HAL2 0.900000E-01 1.00800 0 + 7893 MEMB 7 POPC H8Y HAL2 0.900000E-01 1.00800 0 + 7894 MEMB 7 POPC C39 CTL2 -0.180000 12.0110 0 + 7895 MEMB 7 POPC H9X HAL2 0.900000E-01 1.00800 0 + 7896 MEMB 7 POPC H9Y HAL2 0.900000E-01 1.00800 0 + 7897 MEMB 7 POPC C310 CTL2 -0.180000 12.0110 0 + 7898 MEMB 7 POPC H10X HAL2 0.900000E-01 1.00800 0 + 7899 MEMB 7 POPC H10Y HAL2 0.900000E-01 1.00800 0 + 7900 MEMB 7 POPC C311 CTL2 -0.180000 12.0110 0 + 7901 MEMB 7 POPC H11X HAL2 0.900000E-01 1.00800 0 + 7902 MEMB 7 POPC H11Y HAL2 0.900000E-01 1.00800 0 + 7903 MEMB 7 POPC C312 CTL2 -0.180000 12.0110 0 + 7904 MEMB 7 POPC H12X HAL2 0.900000E-01 1.00800 0 + 7905 MEMB 7 POPC H12Y HAL2 0.900000E-01 1.00800 0 + 7906 MEMB 7 POPC C313 CTL2 -0.180000 12.0110 0 + 7907 MEMB 7 POPC H13X HAL2 0.900000E-01 1.00800 0 + 7908 MEMB 7 POPC H13Y HAL2 0.900000E-01 1.00800 0 + 7909 MEMB 7 POPC C314 CTL2 -0.180000 12.0110 0 + 7910 MEMB 7 POPC H14X HAL2 0.900000E-01 1.00800 0 + 7911 MEMB 7 POPC H14Y HAL2 0.900000E-01 1.00800 0 + 7912 MEMB 7 POPC C315 CTL2 -0.180000 12.0110 0 + 7913 MEMB 7 POPC H15X HAL2 0.900000E-01 1.00800 0 + 7914 MEMB 7 POPC H15Y HAL2 0.900000E-01 1.00800 0 + 7915 MEMB 7 POPC C316 CTL3 -0.270000 12.0110 0 + 7916 MEMB 7 POPC H16X HAL3 0.900000E-01 1.00800 0 + 7917 MEMB 7 POPC H16Y HAL3 0.900000E-01 1.00800 0 + 7918 MEMB 7 POPC H16Z HAL3 0.900000E-01 1.00800 0 + 7919 MEMB 8 POPC N NTL -0.600000 14.0070 0 + 7920 MEMB 8 POPC C12 CTL2 -0.100000 12.0110 0 + 7921 MEMB 8 POPC H12A HL 0.250000 1.00800 0 + 7922 MEMB 8 POPC H12B HL 0.250000 1.00800 0 + 7923 MEMB 8 POPC C13 CTL5 -0.350000 12.0110 0 + 7924 MEMB 8 POPC H13A HL 0.250000 1.00800 0 + 7925 MEMB 8 POPC H13B HL 0.250000 1.00800 0 + 7926 MEMB 8 POPC H13C HL 0.250000 1.00800 0 + 7927 MEMB 8 POPC C14 CTL5 -0.350000 12.0110 0 + 7928 MEMB 8 POPC H14A HL 0.250000 1.00800 0 + 7929 MEMB 8 POPC H14B HL 0.250000 1.00800 0 + 7930 MEMB 8 POPC H14C HL 0.250000 1.00800 0 + 7931 MEMB 8 POPC C15 CTL5 -0.350000 12.0110 0 + 7932 MEMB 8 POPC H15A HL 0.250000 1.00800 0 + 7933 MEMB 8 POPC H15B HL 0.250000 1.00800 0 + 7934 MEMB 8 POPC H15C HL 0.250000 1.00800 0 + 7935 MEMB 8 POPC C11 CTL2 -0.800000E-01 12.0110 0 + 7936 MEMB 8 POPC H11A HAL2 0.900000E-01 1.00800 0 + 7937 MEMB 8 POPC H11B HAL2 0.900000E-01 1.00800 0 + 7938 MEMB 8 POPC P PL 1.50000 30.9740 0 + 7939 MEMB 8 POPC O13 O2L -0.780000 15.9994 0 + 7940 MEMB 8 POPC O14 O2L -0.780000 15.9994 0 + 7941 MEMB 8 POPC O12 OSLP -0.570000 15.9994 0 + 7942 MEMB 8 POPC O11 OSLP -0.570000 15.9994 0 + 7943 MEMB 8 POPC C1 CTL2 -0.800000E-01 12.0110 0 + 7944 MEMB 8 POPC HA HAL2 0.900000E-01 1.00800 0 + 7945 MEMB 8 POPC HB HAL2 0.900000E-01 1.00800 0 + 7946 MEMB 8 POPC C2 CTL1 0.170000 12.0110 0 + 7947 MEMB 8 POPC HS HAL1 0.900000E-01 1.00800 0 + 7948 MEMB 8 POPC O21 OSL -0.490000 15.9994 0 + 7949 MEMB 8 POPC C21 CL 0.900000 12.0110 0 + 7950 MEMB 8 POPC O22 OBL -0.630000 15.9994 0 + 7951 MEMB 8 POPC C22 CTL2 -0.220000 12.0110 0 + 7952 MEMB 8 POPC H2R HAL2 0.900000E-01 1.00800 0 + 7953 MEMB 8 POPC H2S HAL2 0.900000E-01 1.00800 0 + 7954 MEMB 8 POPC C3 CTL2 0.800000E-01 12.0110 0 + 7955 MEMB 8 POPC HX HAL2 0.900000E-01 1.00800 0 + 7956 MEMB 8 POPC HY HAL2 0.900000E-01 1.00800 0 + 7957 MEMB 8 POPC O31 OSL -0.490000 15.9994 0 + 7958 MEMB 8 POPC C31 CL 0.900000 12.0110 0 + 7959 MEMB 8 POPC O32 OBL -0.630000 15.9994 0 + 7960 MEMB 8 POPC C32 CTL2 -0.220000 12.0110 0 + 7961 MEMB 8 POPC H2X HAL2 0.900000E-01 1.00800 0 + 7962 MEMB 8 POPC H2Y HAL2 0.900000E-01 1.00800 0 + 7963 MEMB 8 POPC C23 CTL2 -0.180000 12.0110 0 + 7964 MEMB 8 POPC H3R HAL2 0.900000E-01 1.00800 0 + 7965 MEMB 8 POPC H3S HAL2 0.900000E-01 1.00800 0 + 7966 MEMB 8 POPC C24 CTL2 -0.180000 12.0110 0 + 7967 MEMB 8 POPC H4R HAL2 0.900000E-01 1.00800 0 + 7968 MEMB 8 POPC H4S HAL2 0.900000E-01 1.00800 0 + 7969 MEMB 8 POPC C25 CTL2 -0.180000 12.0110 0 + 7970 MEMB 8 POPC H5R HAL2 0.900000E-01 1.00800 0 + 7971 MEMB 8 POPC H5S HAL2 0.900000E-01 1.00800 0 + 7972 MEMB 8 POPC C26 CTL2 -0.180000 12.0110 0 + 7973 MEMB 8 POPC H6R HAL2 0.900000E-01 1.00800 0 + 7974 MEMB 8 POPC H6S HAL2 0.900000E-01 1.00800 0 + 7975 MEMB 8 POPC C27 CTL2 -0.180000 12.0110 0 + 7976 MEMB 8 POPC H7R HAL2 0.900000E-01 1.00800 0 + 7977 MEMB 8 POPC H7S HAL2 0.900000E-01 1.00800 0 + 7978 MEMB 8 POPC C28 CTL2 -0.180000 12.0110 0 + 7979 MEMB 8 POPC H8R HAL2 0.900000E-01 1.00800 0 + 7980 MEMB 8 POPC H8S HAL2 0.900000E-01 1.00800 0 + 7981 MEMB 8 POPC C29 CEL1 -0.150000 12.0110 0 + 7982 MEMB 8 POPC H91 HEL1 0.150000 1.00800 0 + 7983 MEMB 8 POPC C210 CEL1 -0.150000 12.0110 0 + 7984 MEMB 8 POPC H101 HEL1 0.150000 1.00800 0 + 7985 MEMB 8 POPC C211 CTL2 -0.180000 12.0110 0 + 7986 MEMB 8 POPC H11R HAL2 0.900000E-01 1.00800 0 + 7987 MEMB 8 POPC H11S HAL2 0.900000E-01 1.00800 0 + 7988 MEMB 8 POPC C212 CTL2 -0.180000 12.0110 0 + 7989 MEMB 8 POPC H12R HAL2 0.900000E-01 1.00800 0 + 7990 MEMB 8 POPC H12S HAL2 0.900000E-01 1.00800 0 + 7991 MEMB 8 POPC C213 CTL2 -0.180000 12.0110 0 + 7992 MEMB 8 POPC H13R HAL2 0.900000E-01 1.00800 0 + 7993 MEMB 8 POPC H13S HAL2 0.900000E-01 1.00800 0 + 7994 MEMB 8 POPC C214 CTL2 -0.180000 12.0110 0 + 7995 MEMB 8 POPC H14R HAL2 0.900000E-01 1.00800 0 + 7996 MEMB 8 POPC H14S HAL2 0.900000E-01 1.00800 0 + 7997 MEMB 8 POPC C215 CTL2 -0.180000 12.0110 0 + 7998 MEMB 8 POPC H15R HAL2 0.900000E-01 1.00800 0 + 7999 MEMB 8 POPC H15S HAL2 0.900000E-01 1.00800 0 + 8000 MEMB 8 POPC C216 CTL2 -0.180000 12.0110 0 + 8001 MEMB 8 POPC H16R HAL2 0.900000E-01 1.00800 0 + 8002 MEMB 8 POPC H16S HAL2 0.900000E-01 1.00800 0 + 8003 MEMB 8 POPC C217 CTL2 -0.180000 12.0110 0 + 8004 MEMB 8 POPC H17R HAL2 0.900000E-01 1.00800 0 + 8005 MEMB 8 POPC H17S HAL2 0.900000E-01 1.00800 0 + 8006 MEMB 8 POPC C218 CTL3 -0.270000 12.0110 0 + 8007 MEMB 8 POPC H18R HAL3 0.900000E-01 1.00800 0 + 8008 MEMB 8 POPC H18S HAL3 0.900000E-01 1.00800 0 + 8009 MEMB 8 POPC H18T HAL3 0.900000E-01 1.00800 0 + 8010 MEMB 8 POPC C33 CTL2 -0.180000 12.0110 0 + 8011 MEMB 8 POPC H3X HAL2 0.900000E-01 1.00800 0 + 8012 MEMB 8 POPC H3Y HAL2 0.900000E-01 1.00800 0 + 8013 MEMB 8 POPC C34 CTL2 -0.180000 12.0110 0 + 8014 MEMB 8 POPC H4X HAL2 0.900000E-01 1.00800 0 + 8015 MEMB 8 POPC H4Y HAL2 0.900000E-01 1.00800 0 + 8016 MEMB 8 POPC C35 CTL2 -0.180000 12.0110 0 + 8017 MEMB 8 POPC H5X HAL2 0.900000E-01 1.00800 0 + 8018 MEMB 8 POPC H5Y HAL2 0.900000E-01 1.00800 0 + 8019 MEMB 8 POPC C36 CTL2 -0.180000 12.0110 0 + 8020 MEMB 8 POPC H6X HAL2 0.900000E-01 1.00800 0 + 8021 MEMB 8 POPC H6Y HAL2 0.900000E-01 1.00800 0 + 8022 MEMB 8 POPC C37 CTL2 -0.180000 12.0110 0 + 8023 MEMB 8 POPC H7X HAL2 0.900000E-01 1.00800 0 + 8024 MEMB 8 POPC H7Y HAL2 0.900000E-01 1.00800 0 + 8025 MEMB 8 POPC C38 CTL2 -0.180000 12.0110 0 + 8026 MEMB 8 POPC H8X HAL2 0.900000E-01 1.00800 0 + 8027 MEMB 8 POPC H8Y HAL2 0.900000E-01 1.00800 0 + 8028 MEMB 8 POPC C39 CTL2 -0.180000 12.0110 0 + 8029 MEMB 8 POPC H9X HAL2 0.900000E-01 1.00800 0 + 8030 MEMB 8 POPC H9Y HAL2 0.900000E-01 1.00800 0 + 8031 MEMB 8 POPC C310 CTL2 -0.180000 12.0110 0 + 8032 MEMB 8 POPC H10X HAL2 0.900000E-01 1.00800 0 + 8033 MEMB 8 POPC H10Y HAL2 0.900000E-01 1.00800 0 + 8034 MEMB 8 POPC C311 CTL2 -0.180000 12.0110 0 + 8035 MEMB 8 POPC H11X HAL2 0.900000E-01 1.00800 0 + 8036 MEMB 8 POPC H11Y HAL2 0.900000E-01 1.00800 0 + 8037 MEMB 8 POPC C312 CTL2 -0.180000 12.0110 0 + 8038 MEMB 8 POPC H12X HAL2 0.900000E-01 1.00800 0 + 8039 MEMB 8 POPC H12Y HAL2 0.900000E-01 1.00800 0 + 8040 MEMB 8 POPC C313 CTL2 -0.180000 12.0110 0 + 8041 MEMB 8 POPC H13X HAL2 0.900000E-01 1.00800 0 + 8042 MEMB 8 POPC H13Y HAL2 0.900000E-01 1.00800 0 + 8043 MEMB 8 POPC C314 CTL2 -0.180000 12.0110 0 + 8044 MEMB 8 POPC H14X HAL2 0.900000E-01 1.00800 0 + 8045 MEMB 8 POPC H14Y HAL2 0.900000E-01 1.00800 0 + 8046 MEMB 8 POPC C315 CTL2 -0.180000 12.0110 0 + 8047 MEMB 8 POPC H15X HAL2 0.900000E-01 1.00800 0 + 8048 MEMB 8 POPC H15Y HAL2 0.900000E-01 1.00800 0 + 8049 MEMB 8 POPC C316 CTL3 -0.270000 12.0110 0 + 8050 MEMB 8 POPC H16X HAL3 0.900000E-01 1.00800 0 + 8051 MEMB 8 POPC H16Y HAL3 0.900000E-01 1.00800 0 + 8052 MEMB 8 POPC H16Z HAL3 0.900000E-01 1.00800 0 + 8053 MEMB 9 POPC N NTL -0.600000 14.0070 0 + 8054 MEMB 9 POPC C12 CTL2 -0.100000 12.0110 0 + 8055 MEMB 9 POPC H12A HL 0.250000 1.00800 0 + 8056 MEMB 9 POPC H12B HL 0.250000 1.00800 0 + 8057 MEMB 9 POPC C13 CTL5 -0.350000 12.0110 0 + 8058 MEMB 9 POPC H13A HL 0.250000 1.00800 0 + 8059 MEMB 9 POPC H13B HL 0.250000 1.00800 0 + 8060 MEMB 9 POPC H13C HL 0.250000 1.00800 0 + 8061 MEMB 9 POPC C14 CTL5 -0.350000 12.0110 0 + 8062 MEMB 9 POPC H14A HL 0.250000 1.00800 0 + 8063 MEMB 9 POPC H14B HL 0.250000 1.00800 0 + 8064 MEMB 9 POPC H14C HL 0.250000 1.00800 0 + 8065 MEMB 9 POPC C15 CTL5 -0.350000 12.0110 0 + 8066 MEMB 9 POPC H15A HL 0.250000 1.00800 0 + 8067 MEMB 9 POPC H15B HL 0.250000 1.00800 0 + 8068 MEMB 9 POPC H15C HL 0.250000 1.00800 0 + 8069 MEMB 9 POPC C11 CTL2 -0.800000E-01 12.0110 0 + 8070 MEMB 9 POPC H11A HAL2 0.900000E-01 1.00800 0 + 8071 MEMB 9 POPC H11B HAL2 0.900000E-01 1.00800 0 + 8072 MEMB 9 POPC P PL 1.50000 30.9740 0 + 8073 MEMB 9 POPC O13 O2L -0.780000 15.9994 0 + 8074 MEMB 9 POPC O14 O2L -0.780000 15.9994 0 + 8075 MEMB 9 POPC O12 OSLP -0.570000 15.9994 0 + 8076 MEMB 9 POPC O11 OSLP -0.570000 15.9994 0 + 8077 MEMB 9 POPC C1 CTL2 -0.800000E-01 12.0110 0 + 8078 MEMB 9 POPC HA HAL2 0.900000E-01 1.00800 0 + 8079 MEMB 9 POPC HB HAL2 0.900000E-01 1.00800 0 + 8080 MEMB 9 POPC C2 CTL1 0.170000 12.0110 0 + 8081 MEMB 9 POPC HS HAL1 0.900000E-01 1.00800 0 + 8082 MEMB 9 POPC O21 OSL -0.490000 15.9994 0 + 8083 MEMB 9 POPC C21 CL 0.900000 12.0110 0 + 8084 MEMB 9 POPC O22 OBL -0.630000 15.9994 0 + 8085 MEMB 9 POPC C22 CTL2 -0.220000 12.0110 0 + 8086 MEMB 9 POPC H2R HAL2 0.900000E-01 1.00800 0 + 8087 MEMB 9 POPC H2S HAL2 0.900000E-01 1.00800 0 + 8088 MEMB 9 POPC C3 CTL2 0.800000E-01 12.0110 0 + 8089 MEMB 9 POPC HX HAL2 0.900000E-01 1.00800 0 + 8090 MEMB 9 POPC HY HAL2 0.900000E-01 1.00800 0 + 8091 MEMB 9 POPC O31 OSL -0.490000 15.9994 0 + 8092 MEMB 9 POPC C31 CL 0.900000 12.0110 0 + 8093 MEMB 9 POPC O32 OBL -0.630000 15.9994 0 + 8094 MEMB 9 POPC C32 CTL2 -0.220000 12.0110 0 + 8095 MEMB 9 POPC H2X HAL2 0.900000E-01 1.00800 0 + 8096 MEMB 9 POPC H2Y HAL2 0.900000E-01 1.00800 0 + 8097 MEMB 9 POPC C23 CTL2 -0.180000 12.0110 0 + 8098 MEMB 9 POPC H3R HAL2 0.900000E-01 1.00800 0 + 8099 MEMB 9 POPC H3S HAL2 0.900000E-01 1.00800 0 + 8100 MEMB 9 POPC C24 CTL2 -0.180000 12.0110 0 + 8101 MEMB 9 POPC H4R HAL2 0.900000E-01 1.00800 0 + 8102 MEMB 9 POPC H4S HAL2 0.900000E-01 1.00800 0 + 8103 MEMB 9 POPC C25 CTL2 -0.180000 12.0110 0 + 8104 MEMB 9 POPC H5R HAL2 0.900000E-01 1.00800 0 + 8105 MEMB 9 POPC H5S HAL2 0.900000E-01 1.00800 0 + 8106 MEMB 9 POPC C26 CTL2 -0.180000 12.0110 0 + 8107 MEMB 9 POPC H6R HAL2 0.900000E-01 1.00800 0 + 8108 MEMB 9 POPC H6S HAL2 0.900000E-01 1.00800 0 + 8109 MEMB 9 POPC C27 CTL2 -0.180000 12.0110 0 + 8110 MEMB 9 POPC H7R HAL2 0.900000E-01 1.00800 0 + 8111 MEMB 9 POPC H7S HAL2 0.900000E-01 1.00800 0 + 8112 MEMB 9 POPC C28 CTL2 -0.180000 12.0110 0 + 8113 MEMB 9 POPC H8R HAL2 0.900000E-01 1.00800 0 + 8114 MEMB 9 POPC H8S HAL2 0.900000E-01 1.00800 0 + 8115 MEMB 9 POPC C29 CEL1 -0.150000 12.0110 0 + 8116 MEMB 9 POPC H91 HEL1 0.150000 1.00800 0 + 8117 MEMB 9 POPC C210 CEL1 -0.150000 12.0110 0 + 8118 MEMB 9 POPC H101 HEL1 0.150000 1.00800 0 + 8119 MEMB 9 POPC C211 CTL2 -0.180000 12.0110 0 + 8120 MEMB 9 POPC H11R HAL2 0.900000E-01 1.00800 0 + 8121 MEMB 9 POPC H11S HAL2 0.900000E-01 1.00800 0 + 8122 MEMB 9 POPC C212 CTL2 -0.180000 12.0110 0 + 8123 MEMB 9 POPC H12R HAL2 0.900000E-01 1.00800 0 + 8124 MEMB 9 POPC H12S HAL2 0.900000E-01 1.00800 0 + 8125 MEMB 9 POPC C213 CTL2 -0.180000 12.0110 0 + 8126 MEMB 9 POPC H13R HAL2 0.900000E-01 1.00800 0 + 8127 MEMB 9 POPC H13S HAL2 0.900000E-01 1.00800 0 + 8128 MEMB 9 POPC C214 CTL2 -0.180000 12.0110 0 + 8129 MEMB 9 POPC H14R HAL2 0.900000E-01 1.00800 0 + 8130 MEMB 9 POPC H14S HAL2 0.900000E-01 1.00800 0 + 8131 MEMB 9 POPC C215 CTL2 -0.180000 12.0110 0 + 8132 MEMB 9 POPC H15R HAL2 0.900000E-01 1.00800 0 + 8133 MEMB 9 POPC H15S HAL2 0.900000E-01 1.00800 0 + 8134 MEMB 9 POPC C216 CTL2 -0.180000 12.0110 0 + 8135 MEMB 9 POPC H16R HAL2 0.900000E-01 1.00800 0 + 8136 MEMB 9 POPC H16S HAL2 0.900000E-01 1.00800 0 + 8137 MEMB 9 POPC C217 CTL2 -0.180000 12.0110 0 + 8138 MEMB 9 POPC H17R HAL2 0.900000E-01 1.00800 0 + 8139 MEMB 9 POPC H17S HAL2 0.900000E-01 1.00800 0 + 8140 MEMB 9 POPC C218 CTL3 -0.270000 12.0110 0 + 8141 MEMB 9 POPC H18R HAL3 0.900000E-01 1.00800 0 + 8142 MEMB 9 POPC H18S HAL3 0.900000E-01 1.00800 0 + 8143 MEMB 9 POPC H18T HAL3 0.900000E-01 1.00800 0 + 8144 MEMB 9 POPC C33 CTL2 -0.180000 12.0110 0 + 8145 MEMB 9 POPC H3X HAL2 0.900000E-01 1.00800 0 + 8146 MEMB 9 POPC H3Y HAL2 0.900000E-01 1.00800 0 + 8147 MEMB 9 POPC C34 CTL2 -0.180000 12.0110 0 + 8148 MEMB 9 POPC H4X HAL2 0.900000E-01 1.00800 0 + 8149 MEMB 9 POPC H4Y HAL2 0.900000E-01 1.00800 0 + 8150 MEMB 9 POPC C35 CTL2 -0.180000 12.0110 0 + 8151 MEMB 9 POPC H5X HAL2 0.900000E-01 1.00800 0 + 8152 MEMB 9 POPC H5Y HAL2 0.900000E-01 1.00800 0 + 8153 MEMB 9 POPC C36 CTL2 -0.180000 12.0110 0 + 8154 MEMB 9 POPC H6X HAL2 0.900000E-01 1.00800 0 + 8155 MEMB 9 POPC H6Y HAL2 0.900000E-01 1.00800 0 + 8156 MEMB 9 POPC C37 CTL2 -0.180000 12.0110 0 + 8157 MEMB 9 POPC H7X HAL2 0.900000E-01 1.00800 0 + 8158 MEMB 9 POPC H7Y HAL2 0.900000E-01 1.00800 0 + 8159 MEMB 9 POPC C38 CTL2 -0.180000 12.0110 0 + 8160 MEMB 9 POPC H8X HAL2 0.900000E-01 1.00800 0 + 8161 MEMB 9 POPC H8Y HAL2 0.900000E-01 1.00800 0 + 8162 MEMB 9 POPC C39 CTL2 -0.180000 12.0110 0 + 8163 MEMB 9 POPC H9X HAL2 0.900000E-01 1.00800 0 + 8164 MEMB 9 POPC H9Y HAL2 0.900000E-01 1.00800 0 + 8165 MEMB 9 POPC C310 CTL2 -0.180000 12.0110 0 + 8166 MEMB 9 POPC H10X HAL2 0.900000E-01 1.00800 0 + 8167 MEMB 9 POPC H10Y HAL2 0.900000E-01 1.00800 0 + 8168 MEMB 9 POPC C311 CTL2 -0.180000 12.0110 0 + 8169 MEMB 9 POPC H11X HAL2 0.900000E-01 1.00800 0 + 8170 MEMB 9 POPC H11Y HAL2 0.900000E-01 1.00800 0 + 8171 MEMB 9 POPC C312 CTL2 -0.180000 12.0110 0 + 8172 MEMB 9 POPC H12X HAL2 0.900000E-01 1.00800 0 + 8173 MEMB 9 POPC H12Y HAL2 0.900000E-01 1.00800 0 + 8174 MEMB 9 POPC C313 CTL2 -0.180000 12.0110 0 + 8175 MEMB 9 POPC H13X HAL2 0.900000E-01 1.00800 0 + 8176 MEMB 9 POPC H13Y HAL2 0.900000E-01 1.00800 0 + 8177 MEMB 9 POPC C314 CTL2 -0.180000 12.0110 0 + 8178 MEMB 9 POPC H14X HAL2 0.900000E-01 1.00800 0 + 8179 MEMB 9 POPC H14Y HAL2 0.900000E-01 1.00800 0 + 8180 MEMB 9 POPC C315 CTL2 -0.180000 12.0110 0 + 8181 MEMB 9 POPC H15X HAL2 0.900000E-01 1.00800 0 + 8182 MEMB 9 POPC H15Y HAL2 0.900000E-01 1.00800 0 + 8183 MEMB 9 POPC C316 CTL3 -0.270000 12.0110 0 + 8184 MEMB 9 POPC H16X HAL3 0.900000E-01 1.00800 0 + 8185 MEMB 9 POPC H16Y HAL3 0.900000E-01 1.00800 0 + 8186 MEMB 9 POPC H16Z HAL3 0.900000E-01 1.00800 0 + 8187 MEMB 10 POPC N NTL -0.600000 14.0070 0 + 8188 MEMB 10 POPC C12 CTL2 -0.100000 12.0110 0 + 8189 MEMB 10 POPC H12A HL 0.250000 1.00800 0 + 8190 MEMB 10 POPC H12B HL 0.250000 1.00800 0 + 8191 MEMB 10 POPC C13 CTL5 -0.350000 12.0110 0 + 8192 MEMB 10 POPC H13A HL 0.250000 1.00800 0 + 8193 MEMB 10 POPC H13B HL 0.250000 1.00800 0 + 8194 MEMB 10 POPC H13C HL 0.250000 1.00800 0 + 8195 MEMB 10 POPC C14 CTL5 -0.350000 12.0110 0 + 8196 MEMB 10 POPC H14A HL 0.250000 1.00800 0 + 8197 MEMB 10 POPC H14B HL 0.250000 1.00800 0 + 8198 MEMB 10 POPC H14C HL 0.250000 1.00800 0 + 8199 MEMB 10 POPC C15 CTL5 -0.350000 12.0110 0 + 8200 MEMB 10 POPC H15A HL 0.250000 1.00800 0 + 8201 MEMB 10 POPC H15B HL 0.250000 1.00800 0 + 8202 MEMB 10 POPC H15C HL 0.250000 1.00800 0 + 8203 MEMB 10 POPC C11 CTL2 -0.800000E-01 12.0110 0 + 8204 MEMB 10 POPC H11A HAL2 0.900000E-01 1.00800 0 + 8205 MEMB 10 POPC H11B HAL2 0.900000E-01 1.00800 0 + 8206 MEMB 10 POPC P PL 1.50000 30.9740 0 + 8207 MEMB 10 POPC O13 O2L -0.780000 15.9994 0 + 8208 MEMB 10 POPC O14 O2L -0.780000 15.9994 0 + 8209 MEMB 10 POPC O12 OSLP -0.570000 15.9994 0 + 8210 MEMB 10 POPC O11 OSLP -0.570000 15.9994 0 + 8211 MEMB 10 POPC C1 CTL2 -0.800000E-01 12.0110 0 + 8212 MEMB 10 POPC HA HAL2 0.900000E-01 1.00800 0 + 8213 MEMB 10 POPC HB HAL2 0.900000E-01 1.00800 0 + 8214 MEMB 10 POPC C2 CTL1 0.170000 12.0110 0 + 8215 MEMB 10 POPC HS HAL1 0.900000E-01 1.00800 0 + 8216 MEMB 10 POPC O21 OSL -0.490000 15.9994 0 + 8217 MEMB 10 POPC C21 CL 0.900000 12.0110 0 + 8218 MEMB 10 POPC O22 OBL -0.630000 15.9994 0 + 8219 MEMB 10 POPC C22 CTL2 -0.220000 12.0110 0 + 8220 MEMB 10 POPC H2R HAL2 0.900000E-01 1.00800 0 + 8221 MEMB 10 POPC H2S HAL2 0.900000E-01 1.00800 0 + 8222 MEMB 10 POPC C3 CTL2 0.800000E-01 12.0110 0 + 8223 MEMB 10 POPC HX HAL2 0.900000E-01 1.00800 0 + 8224 MEMB 10 POPC HY HAL2 0.900000E-01 1.00800 0 + 8225 MEMB 10 POPC O31 OSL -0.490000 15.9994 0 + 8226 MEMB 10 POPC C31 CL 0.900000 12.0110 0 + 8227 MEMB 10 POPC O32 OBL -0.630000 15.9994 0 + 8228 MEMB 10 POPC C32 CTL2 -0.220000 12.0110 0 + 8229 MEMB 10 POPC H2X HAL2 0.900000E-01 1.00800 0 + 8230 MEMB 10 POPC H2Y HAL2 0.900000E-01 1.00800 0 + 8231 MEMB 10 POPC C23 CTL2 -0.180000 12.0110 0 + 8232 MEMB 10 POPC H3R HAL2 0.900000E-01 1.00800 0 + 8233 MEMB 10 POPC H3S HAL2 0.900000E-01 1.00800 0 + 8234 MEMB 10 POPC C24 CTL2 -0.180000 12.0110 0 + 8235 MEMB 10 POPC H4R HAL2 0.900000E-01 1.00800 0 + 8236 MEMB 10 POPC H4S HAL2 0.900000E-01 1.00800 0 + 8237 MEMB 10 POPC C25 CTL2 -0.180000 12.0110 0 + 8238 MEMB 10 POPC H5R HAL2 0.900000E-01 1.00800 0 + 8239 MEMB 10 POPC H5S HAL2 0.900000E-01 1.00800 0 + 8240 MEMB 10 POPC C26 CTL2 -0.180000 12.0110 0 + 8241 MEMB 10 POPC H6R HAL2 0.900000E-01 1.00800 0 + 8242 MEMB 10 POPC H6S HAL2 0.900000E-01 1.00800 0 + 8243 MEMB 10 POPC C27 CTL2 -0.180000 12.0110 0 + 8244 MEMB 10 POPC H7R HAL2 0.900000E-01 1.00800 0 + 8245 MEMB 10 POPC H7S HAL2 0.900000E-01 1.00800 0 + 8246 MEMB 10 POPC C28 CTL2 -0.180000 12.0110 0 + 8247 MEMB 10 POPC H8R HAL2 0.900000E-01 1.00800 0 + 8248 MEMB 10 POPC H8S HAL2 0.900000E-01 1.00800 0 + 8249 MEMB 10 POPC C29 CEL1 -0.150000 12.0110 0 + 8250 MEMB 10 POPC H91 HEL1 0.150000 1.00800 0 + 8251 MEMB 10 POPC C210 CEL1 -0.150000 12.0110 0 + 8252 MEMB 10 POPC H101 HEL1 0.150000 1.00800 0 + 8253 MEMB 10 POPC C211 CTL2 -0.180000 12.0110 0 + 8254 MEMB 10 POPC H11R HAL2 0.900000E-01 1.00800 0 + 8255 MEMB 10 POPC H11S HAL2 0.900000E-01 1.00800 0 + 8256 MEMB 10 POPC C212 CTL2 -0.180000 12.0110 0 + 8257 MEMB 10 POPC H12R HAL2 0.900000E-01 1.00800 0 + 8258 MEMB 10 POPC H12S HAL2 0.900000E-01 1.00800 0 + 8259 MEMB 10 POPC C213 CTL2 -0.180000 12.0110 0 + 8260 MEMB 10 POPC H13R HAL2 0.900000E-01 1.00800 0 + 8261 MEMB 10 POPC H13S HAL2 0.900000E-01 1.00800 0 + 8262 MEMB 10 POPC C214 CTL2 -0.180000 12.0110 0 + 8263 MEMB 10 POPC H14R HAL2 0.900000E-01 1.00800 0 + 8264 MEMB 10 POPC H14S HAL2 0.900000E-01 1.00800 0 + 8265 MEMB 10 POPC C215 CTL2 -0.180000 12.0110 0 + 8266 MEMB 10 POPC H15R HAL2 0.900000E-01 1.00800 0 + 8267 MEMB 10 POPC H15S HAL2 0.900000E-01 1.00800 0 + 8268 MEMB 10 POPC C216 CTL2 -0.180000 12.0110 0 + 8269 MEMB 10 POPC H16R HAL2 0.900000E-01 1.00800 0 + 8270 MEMB 10 POPC H16S HAL2 0.900000E-01 1.00800 0 + 8271 MEMB 10 POPC C217 CTL2 -0.180000 12.0110 0 + 8272 MEMB 10 POPC H17R HAL2 0.900000E-01 1.00800 0 + 8273 MEMB 10 POPC H17S HAL2 0.900000E-01 1.00800 0 + 8274 MEMB 10 POPC C218 CTL3 -0.270000 12.0110 0 + 8275 MEMB 10 POPC H18R HAL3 0.900000E-01 1.00800 0 + 8276 MEMB 10 POPC H18S HAL3 0.900000E-01 1.00800 0 + 8277 MEMB 10 POPC H18T HAL3 0.900000E-01 1.00800 0 + 8278 MEMB 10 POPC C33 CTL2 -0.180000 12.0110 0 + 8279 MEMB 10 POPC H3X HAL2 0.900000E-01 1.00800 0 + 8280 MEMB 10 POPC H3Y HAL2 0.900000E-01 1.00800 0 + 8281 MEMB 10 POPC C34 CTL2 -0.180000 12.0110 0 + 8282 MEMB 10 POPC H4X HAL2 0.900000E-01 1.00800 0 + 8283 MEMB 10 POPC H4Y HAL2 0.900000E-01 1.00800 0 + 8284 MEMB 10 POPC C35 CTL2 -0.180000 12.0110 0 + 8285 MEMB 10 POPC H5X HAL2 0.900000E-01 1.00800 0 + 8286 MEMB 10 POPC H5Y HAL2 0.900000E-01 1.00800 0 + 8287 MEMB 10 POPC C36 CTL2 -0.180000 12.0110 0 + 8288 MEMB 10 POPC H6X HAL2 0.900000E-01 1.00800 0 + 8289 MEMB 10 POPC H6Y HAL2 0.900000E-01 1.00800 0 + 8290 MEMB 10 POPC C37 CTL2 -0.180000 12.0110 0 + 8291 MEMB 10 POPC H7X HAL2 0.900000E-01 1.00800 0 + 8292 MEMB 10 POPC H7Y HAL2 0.900000E-01 1.00800 0 + 8293 MEMB 10 POPC C38 CTL2 -0.180000 12.0110 0 + 8294 MEMB 10 POPC H8X HAL2 0.900000E-01 1.00800 0 + 8295 MEMB 10 POPC H8Y HAL2 0.900000E-01 1.00800 0 + 8296 MEMB 10 POPC C39 CTL2 -0.180000 12.0110 0 + 8297 MEMB 10 POPC H9X HAL2 0.900000E-01 1.00800 0 + 8298 MEMB 10 POPC H9Y HAL2 0.900000E-01 1.00800 0 + 8299 MEMB 10 POPC C310 CTL2 -0.180000 12.0110 0 + 8300 MEMB 10 POPC H10X HAL2 0.900000E-01 1.00800 0 + 8301 MEMB 10 POPC H10Y HAL2 0.900000E-01 1.00800 0 + 8302 MEMB 10 POPC C311 CTL2 -0.180000 12.0110 0 + 8303 MEMB 10 POPC H11X HAL2 0.900000E-01 1.00800 0 + 8304 MEMB 10 POPC H11Y HAL2 0.900000E-01 1.00800 0 + 8305 MEMB 10 POPC C312 CTL2 -0.180000 12.0110 0 + 8306 MEMB 10 POPC H12X HAL2 0.900000E-01 1.00800 0 + 8307 MEMB 10 POPC H12Y HAL2 0.900000E-01 1.00800 0 + 8308 MEMB 10 POPC C313 CTL2 -0.180000 12.0110 0 + 8309 MEMB 10 POPC H13X HAL2 0.900000E-01 1.00800 0 + 8310 MEMB 10 POPC H13Y HAL2 0.900000E-01 1.00800 0 + 8311 MEMB 10 POPC C314 CTL2 -0.180000 12.0110 0 + 8312 MEMB 10 POPC H14X HAL2 0.900000E-01 1.00800 0 + 8313 MEMB 10 POPC H14Y HAL2 0.900000E-01 1.00800 0 + 8314 MEMB 10 POPC C315 CTL2 -0.180000 12.0110 0 + 8315 MEMB 10 POPC H15X HAL2 0.900000E-01 1.00800 0 + 8316 MEMB 10 POPC H15Y HAL2 0.900000E-01 1.00800 0 + 8317 MEMB 10 POPC C316 CTL3 -0.270000 12.0110 0 + 8318 MEMB 10 POPC H16X HAL3 0.900000E-01 1.00800 0 + 8319 MEMB 10 POPC H16Y HAL3 0.900000E-01 1.00800 0 + 8320 MEMB 10 POPC H16Z HAL3 0.900000E-01 1.00800 0 + 8321 MEMB 11 POPC N NTL -0.600000 14.0070 0 + 8322 MEMB 11 POPC C12 CTL2 -0.100000 12.0110 0 + 8323 MEMB 11 POPC H12A HL 0.250000 1.00800 0 + 8324 MEMB 11 POPC H12B HL 0.250000 1.00800 0 + 8325 MEMB 11 POPC C13 CTL5 -0.350000 12.0110 0 + 8326 MEMB 11 POPC H13A HL 0.250000 1.00800 0 + 8327 MEMB 11 POPC H13B HL 0.250000 1.00800 0 + 8328 MEMB 11 POPC H13C HL 0.250000 1.00800 0 + 8329 MEMB 11 POPC C14 CTL5 -0.350000 12.0110 0 + 8330 MEMB 11 POPC H14A HL 0.250000 1.00800 0 + 8331 MEMB 11 POPC H14B HL 0.250000 1.00800 0 + 8332 MEMB 11 POPC H14C HL 0.250000 1.00800 0 + 8333 MEMB 11 POPC C15 CTL5 -0.350000 12.0110 0 + 8334 MEMB 11 POPC H15A HL 0.250000 1.00800 0 + 8335 MEMB 11 POPC H15B HL 0.250000 1.00800 0 + 8336 MEMB 11 POPC H15C HL 0.250000 1.00800 0 + 8337 MEMB 11 POPC C11 CTL2 -0.800000E-01 12.0110 0 + 8338 MEMB 11 POPC H11A HAL2 0.900000E-01 1.00800 0 + 8339 MEMB 11 POPC H11B HAL2 0.900000E-01 1.00800 0 + 8340 MEMB 11 POPC P PL 1.50000 30.9740 0 + 8341 MEMB 11 POPC O13 O2L -0.780000 15.9994 0 + 8342 MEMB 11 POPC O14 O2L -0.780000 15.9994 0 + 8343 MEMB 11 POPC O12 OSLP -0.570000 15.9994 0 + 8344 MEMB 11 POPC O11 OSLP -0.570000 15.9994 0 + 8345 MEMB 11 POPC C1 CTL2 -0.800000E-01 12.0110 0 + 8346 MEMB 11 POPC HA HAL2 0.900000E-01 1.00800 0 + 8347 MEMB 11 POPC HB HAL2 0.900000E-01 1.00800 0 + 8348 MEMB 11 POPC C2 CTL1 0.170000 12.0110 0 + 8349 MEMB 11 POPC HS HAL1 0.900000E-01 1.00800 0 + 8350 MEMB 11 POPC O21 OSL -0.490000 15.9994 0 + 8351 MEMB 11 POPC C21 CL 0.900000 12.0110 0 + 8352 MEMB 11 POPC O22 OBL -0.630000 15.9994 0 + 8353 MEMB 11 POPC C22 CTL2 -0.220000 12.0110 0 + 8354 MEMB 11 POPC H2R HAL2 0.900000E-01 1.00800 0 + 8355 MEMB 11 POPC H2S HAL2 0.900000E-01 1.00800 0 + 8356 MEMB 11 POPC C3 CTL2 0.800000E-01 12.0110 0 + 8357 MEMB 11 POPC HX HAL2 0.900000E-01 1.00800 0 + 8358 MEMB 11 POPC HY HAL2 0.900000E-01 1.00800 0 + 8359 MEMB 11 POPC O31 OSL -0.490000 15.9994 0 + 8360 MEMB 11 POPC C31 CL 0.900000 12.0110 0 + 8361 MEMB 11 POPC O32 OBL -0.630000 15.9994 0 + 8362 MEMB 11 POPC C32 CTL2 -0.220000 12.0110 0 + 8363 MEMB 11 POPC H2X HAL2 0.900000E-01 1.00800 0 + 8364 MEMB 11 POPC H2Y HAL2 0.900000E-01 1.00800 0 + 8365 MEMB 11 POPC C23 CTL2 -0.180000 12.0110 0 + 8366 MEMB 11 POPC H3R HAL2 0.900000E-01 1.00800 0 + 8367 MEMB 11 POPC H3S HAL2 0.900000E-01 1.00800 0 + 8368 MEMB 11 POPC C24 CTL2 -0.180000 12.0110 0 + 8369 MEMB 11 POPC H4R HAL2 0.900000E-01 1.00800 0 + 8370 MEMB 11 POPC H4S HAL2 0.900000E-01 1.00800 0 + 8371 MEMB 11 POPC C25 CTL2 -0.180000 12.0110 0 + 8372 MEMB 11 POPC H5R HAL2 0.900000E-01 1.00800 0 + 8373 MEMB 11 POPC H5S HAL2 0.900000E-01 1.00800 0 + 8374 MEMB 11 POPC C26 CTL2 -0.180000 12.0110 0 + 8375 MEMB 11 POPC H6R HAL2 0.900000E-01 1.00800 0 + 8376 MEMB 11 POPC H6S HAL2 0.900000E-01 1.00800 0 + 8377 MEMB 11 POPC C27 CTL2 -0.180000 12.0110 0 + 8378 MEMB 11 POPC H7R HAL2 0.900000E-01 1.00800 0 + 8379 MEMB 11 POPC H7S HAL2 0.900000E-01 1.00800 0 + 8380 MEMB 11 POPC C28 CTL2 -0.180000 12.0110 0 + 8381 MEMB 11 POPC H8R HAL2 0.900000E-01 1.00800 0 + 8382 MEMB 11 POPC H8S HAL2 0.900000E-01 1.00800 0 + 8383 MEMB 11 POPC C29 CEL1 -0.150000 12.0110 0 + 8384 MEMB 11 POPC H91 HEL1 0.150000 1.00800 0 + 8385 MEMB 11 POPC C210 CEL1 -0.150000 12.0110 0 + 8386 MEMB 11 POPC H101 HEL1 0.150000 1.00800 0 + 8387 MEMB 11 POPC C211 CTL2 -0.180000 12.0110 0 + 8388 MEMB 11 POPC H11R HAL2 0.900000E-01 1.00800 0 + 8389 MEMB 11 POPC H11S HAL2 0.900000E-01 1.00800 0 + 8390 MEMB 11 POPC C212 CTL2 -0.180000 12.0110 0 + 8391 MEMB 11 POPC H12R HAL2 0.900000E-01 1.00800 0 + 8392 MEMB 11 POPC H12S HAL2 0.900000E-01 1.00800 0 + 8393 MEMB 11 POPC C213 CTL2 -0.180000 12.0110 0 + 8394 MEMB 11 POPC H13R HAL2 0.900000E-01 1.00800 0 + 8395 MEMB 11 POPC H13S HAL2 0.900000E-01 1.00800 0 + 8396 MEMB 11 POPC C214 CTL2 -0.180000 12.0110 0 + 8397 MEMB 11 POPC H14R HAL2 0.900000E-01 1.00800 0 + 8398 MEMB 11 POPC H14S HAL2 0.900000E-01 1.00800 0 + 8399 MEMB 11 POPC C215 CTL2 -0.180000 12.0110 0 + 8400 MEMB 11 POPC H15R HAL2 0.900000E-01 1.00800 0 + 8401 MEMB 11 POPC H15S HAL2 0.900000E-01 1.00800 0 + 8402 MEMB 11 POPC C216 CTL2 -0.180000 12.0110 0 + 8403 MEMB 11 POPC H16R HAL2 0.900000E-01 1.00800 0 + 8404 MEMB 11 POPC H16S HAL2 0.900000E-01 1.00800 0 + 8405 MEMB 11 POPC C217 CTL2 -0.180000 12.0110 0 + 8406 MEMB 11 POPC H17R HAL2 0.900000E-01 1.00800 0 + 8407 MEMB 11 POPC H17S HAL2 0.900000E-01 1.00800 0 + 8408 MEMB 11 POPC C218 CTL3 -0.270000 12.0110 0 + 8409 MEMB 11 POPC H18R HAL3 0.900000E-01 1.00800 0 + 8410 MEMB 11 POPC H18S HAL3 0.900000E-01 1.00800 0 + 8411 MEMB 11 POPC H18T HAL3 0.900000E-01 1.00800 0 + 8412 MEMB 11 POPC C33 CTL2 -0.180000 12.0110 0 + 8413 MEMB 11 POPC H3X HAL2 0.900000E-01 1.00800 0 + 8414 MEMB 11 POPC H3Y HAL2 0.900000E-01 1.00800 0 + 8415 MEMB 11 POPC C34 CTL2 -0.180000 12.0110 0 + 8416 MEMB 11 POPC H4X HAL2 0.900000E-01 1.00800 0 + 8417 MEMB 11 POPC H4Y HAL2 0.900000E-01 1.00800 0 + 8418 MEMB 11 POPC C35 CTL2 -0.180000 12.0110 0 + 8419 MEMB 11 POPC H5X HAL2 0.900000E-01 1.00800 0 + 8420 MEMB 11 POPC H5Y HAL2 0.900000E-01 1.00800 0 + 8421 MEMB 11 POPC C36 CTL2 -0.180000 12.0110 0 + 8422 MEMB 11 POPC H6X HAL2 0.900000E-01 1.00800 0 + 8423 MEMB 11 POPC H6Y HAL2 0.900000E-01 1.00800 0 + 8424 MEMB 11 POPC C37 CTL2 -0.180000 12.0110 0 + 8425 MEMB 11 POPC H7X HAL2 0.900000E-01 1.00800 0 + 8426 MEMB 11 POPC H7Y HAL2 0.900000E-01 1.00800 0 + 8427 MEMB 11 POPC C38 CTL2 -0.180000 12.0110 0 + 8428 MEMB 11 POPC H8X HAL2 0.900000E-01 1.00800 0 + 8429 MEMB 11 POPC H8Y HAL2 0.900000E-01 1.00800 0 + 8430 MEMB 11 POPC C39 CTL2 -0.180000 12.0110 0 + 8431 MEMB 11 POPC H9X HAL2 0.900000E-01 1.00800 0 + 8432 MEMB 11 POPC H9Y HAL2 0.900000E-01 1.00800 0 + 8433 MEMB 11 POPC C310 CTL2 -0.180000 12.0110 0 + 8434 MEMB 11 POPC H10X HAL2 0.900000E-01 1.00800 0 + 8435 MEMB 11 POPC H10Y HAL2 0.900000E-01 1.00800 0 + 8436 MEMB 11 POPC C311 CTL2 -0.180000 12.0110 0 + 8437 MEMB 11 POPC H11X HAL2 0.900000E-01 1.00800 0 + 8438 MEMB 11 POPC H11Y HAL2 0.900000E-01 1.00800 0 + 8439 MEMB 11 POPC C312 CTL2 -0.180000 12.0110 0 + 8440 MEMB 11 POPC H12X HAL2 0.900000E-01 1.00800 0 + 8441 MEMB 11 POPC H12Y HAL2 0.900000E-01 1.00800 0 + 8442 MEMB 11 POPC C313 CTL2 -0.180000 12.0110 0 + 8443 MEMB 11 POPC H13X HAL2 0.900000E-01 1.00800 0 + 8444 MEMB 11 POPC H13Y HAL2 0.900000E-01 1.00800 0 + 8445 MEMB 11 POPC C314 CTL2 -0.180000 12.0110 0 + 8446 MEMB 11 POPC H14X HAL2 0.900000E-01 1.00800 0 + 8447 MEMB 11 POPC H14Y HAL2 0.900000E-01 1.00800 0 + 8448 MEMB 11 POPC C315 CTL2 -0.180000 12.0110 0 + 8449 MEMB 11 POPC H15X HAL2 0.900000E-01 1.00800 0 + 8450 MEMB 11 POPC H15Y HAL2 0.900000E-01 1.00800 0 + 8451 MEMB 11 POPC C316 CTL3 -0.270000 12.0110 0 + 8452 MEMB 11 POPC H16X HAL3 0.900000E-01 1.00800 0 + 8453 MEMB 11 POPC H16Y HAL3 0.900000E-01 1.00800 0 + 8454 MEMB 11 POPC H16Z HAL3 0.900000E-01 1.00800 0 + 8455 MEMB 12 POPC N NTL -0.600000 14.0070 0 + 8456 MEMB 12 POPC C12 CTL2 -0.100000 12.0110 0 + 8457 MEMB 12 POPC H12A HL 0.250000 1.00800 0 + 8458 MEMB 12 POPC H12B HL 0.250000 1.00800 0 + 8459 MEMB 12 POPC C13 CTL5 -0.350000 12.0110 0 + 8460 MEMB 12 POPC H13A HL 0.250000 1.00800 0 + 8461 MEMB 12 POPC H13B HL 0.250000 1.00800 0 + 8462 MEMB 12 POPC H13C HL 0.250000 1.00800 0 + 8463 MEMB 12 POPC C14 CTL5 -0.350000 12.0110 0 + 8464 MEMB 12 POPC H14A HL 0.250000 1.00800 0 + 8465 MEMB 12 POPC H14B HL 0.250000 1.00800 0 + 8466 MEMB 12 POPC H14C HL 0.250000 1.00800 0 + 8467 MEMB 12 POPC C15 CTL5 -0.350000 12.0110 0 + 8468 MEMB 12 POPC H15A HL 0.250000 1.00800 0 + 8469 MEMB 12 POPC H15B HL 0.250000 1.00800 0 + 8470 MEMB 12 POPC H15C HL 0.250000 1.00800 0 + 8471 MEMB 12 POPC C11 CTL2 -0.800000E-01 12.0110 0 + 8472 MEMB 12 POPC H11A HAL2 0.900000E-01 1.00800 0 + 8473 MEMB 12 POPC H11B HAL2 0.900000E-01 1.00800 0 + 8474 MEMB 12 POPC P PL 1.50000 30.9740 0 + 8475 MEMB 12 POPC O13 O2L -0.780000 15.9994 0 + 8476 MEMB 12 POPC O14 O2L -0.780000 15.9994 0 + 8477 MEMB 12 POPC O12 OSLP -0.570000 15.9994 0 + 8478 MEMB 12 POPC O11 OSLP -0.570000 15.9994 0 + 8479 MEMB 12 POPC C1 CTL2 -0.800000E-01 12.0110 0 + 8480 MEMB 12 POPC HA HAL2 0.900000E-01 1.00800 0 + 8481 MEMB 12 POPC HB HAL2 0.900000E-01 1.00800 0 + 8482 MEMB 12 POPC C2 CTL1 0.170000 12.0110 0 + 8483 MEMB 12 POPC HS HAL1 0.900000E-01 1.00800 0 + 8484 MEMB 12 POPC O21 OSL -0.490000 15.9994 0 + 8485 MEMB 12 POPC C21 CL 0.900000 12.0110 0 + 8486 MEMB 12 POPC O22 OBL -0.630000 15.9994 0 + 8487 MEMB 12 POPC C22 CTL2 -0.220000 12.0110 0 + 8488 MEMB 12 POPC H2R HAL2 0.900000E-01 1.00800 0 + 8489 MEMB 12 POPC H2S HAL2 0.900000E-01 1.00800 0 + 8490 MEMB 12 POPC C3 CTL2 0.800000E-01 12.0110 0 + 8491 MEMB 12 POPC HX HAL2 0.900000E-01 1.00800 0 + 8492 MEMB 12 POPC HY HAL2 0.900000E-01 1.00800 0 + 8493 MEMB 12 POPC O31 OSL -0.490000 15.9994 0 + 8494 MEMB 12 POPC C31 CL 0.900000 12.0110 0 + 8495 MEMB 12 POPC O32 OBL -0.630000 15.9994 0 + 8496 MEMB 12 POPC C32 CTL2 -0.220000 12.0110 0 + 8497 MEMB 12 POPC H2X HAL2 0.900000E-01 1.00800 0 + 8498 MEMB 12 POPC H2Y HAL2 0.900000E-01 1.00800 0 + 8499 MEMB 12 POPC C23 CTL2 -0.180000 12.0110 0 + 8500 MEMB 12 POPC H3R HAL2 0.900000E-01 1.00800 0 + 8501 MEMB 12 POPC H3S HAL2 0.900000E-01 1.00800 0 + 8502 MEMB 12 POPC C24 CTL2 -0.180000 12.0110 0 + 8503 MEMB 12 POPC H4R HAL2 0.900000E-01 1.00800 0 + 8504 MEMB 12 POPC H4S HAL2 0.900000E-01 1.00800 0 + 8505 MEMB 12 POPC C25 CTL2 -0.180000 12.0110 0 + 8506 MEMB 12 POPC H5R HAL2 0.900000E-01 1.00800 0 + 8507 MEMB 12 POPC H5S HAL2 0.900000E-01 1.00800 0 + 8508 MEMB 12 POPC C26 CTL2 -0.180000 12.0110 0 + 8509 MEMB 12 POPC H6R HAL2 0.900000E-01 1.00800 0 + 8510 MEMB 12 POPC H6S HAL2 0.900000E-01 1.00800 0 + 8511 MEMB 12 POPC C27 CTL2 -0.180000 12.0110 0 + 8512 MEMB 12 POPC H7R HAL2 0.900000E-01 1.00800 0 + 8513 MEMB 12 POPC H7S HAL2 0.900000E-01 1.00800 0 + 8514 MEMB 12 POPC C28 CTL2 -0.180000 12.0110 0 + 8515 MEMB 12 POPC H8R HAL2 0.900000E-01 1.00800 0 + 8516 MEMB 12 POPC H8S HAL2 0.900000E-01 1.00800 0 + 8517 MEMB 12 POPC C29 CEL1 -0.150000 12.0110 0 + 8518 MEMB 12 POPC H91 HEL1 0.150000 1.00800 0 + 8519 MEMB 12 POPC C210 CEL1 -0.150000 12.0110 0 + 8520 MEMB 12 POPC H101 HEL1 0.150000 1.00800 0 + 8521 MEMB 12 POPC C211 CTL2 -0.180000 12.0110 0 + 8522 MEMB 12 POPC H11R HAL2 0.900000E-01 1.00800 0 + 8523 MEMB 12 POPC H11S HAL2 0.900000E-01 1.00800 0 + 8524 MEMB 12 POPC C212 CTL2 -0.180000 12.0110 0 + 8525 MEMB 12 POPC H12R HAL2 0.900000E-01 1.00800 0 + 8526 MEMB 12 POPC H12S HAL2 0.900000E-01 1.00800 0 + 8527 MEMB 12 POPC C213 CTL2 -0.180000 12.0110 0 + 8528 MEMB 12 POPC H13R HAL2 0.900000E-01 1.00800 0 + 8529 MEMB 12 POPC H13S HAL2 0.900000E-01 1.00800 0 + 8530 MEMB 12 POPC C214 CTL2 -0.180000 12.0110 0 + 8531 MEMB 12 POPC H14R HAL2 0.900000E-01 1.00800 0 + 8532 MEMB 12 POPC H14S HAL2 0.900000E-01 1.00800 0 + 8533 MEMB 12 POPC C215 CTL2 -0.180000 12.0110 0 + 8534 MEMB 12 POPC H15R HAL2 0.900000E-01 1.00800 0 + 8535 MEMB 12 POPC H15S HAL2 0.900000E-01 1.00800 0 + 8536 MEMB 12 POPC C216 CTL2 -0.180000 12.0110 0 + 8537 MEMB 12 POPC H16R HAL2 0.900000E-01 1.00800 0 + 8538 MEMB 12 POPC H16S HAL2 0.900000E-01 1.00800 0 + 8539 MEMB 12 POPC C217 CTL2 -0.180000 12.0110 0 + 8540 MEMB 12 POPC H17R HAL2 0.900000E-01 1.00800 0 + 8541 MEMB 12 POPC H17S HAL2 0.900000E-01 1.00800 0 + 8542 MEMB 12 POPC C218 CTL3 -0.270000 12.0110 0 + 8543 MEMB 12 POPC H18R HAL3 0.900000E-01 1.00800 0 + 8544 MEMB 12 POPC H18S HAL3 0.900000E-01 1.00800 0 + 8545 MEMB 12 POPC H18T HAL3 0.900000E-01 1.00800 0 + 8546 MEMB 12 POPC C33 CTL2 -0.180000 12.0110 0 + 8547 MEMB 12 POPC H3X HAL2 0.900000E-01 1.00800 0 + 8548 MEMB 12 POPC H3Y HAL2 0.900000E-01 1.00800 0 + 8549 MEMB 12 POPC C34 CTL2 -0.180000 12.0110 0 + 8550 MEMB 12 POPC H4X HAL2 0.900000E-01 1.00800 0 + 8551 MEMB 12 POPC H4Y HAL2 0.900000E-01 1.00800 0 + 8552 MEMB 12 POPC C35 CTL2 -0.180000 12.0110 0 + 8553 MEMB 12 POPC H5X HAL2 0.900000E-01 1.00800 0 + 8554 MEMB 12 POPC H5Y HAL2 0.900000E-01 1.00800 0 + 8555 MEMB 12 POPC C36 CTL2 -0.180000 12.0110 0 + 8556 MEMB 12 POPC H6X HAL2 0.900000E-01 1.00800 0 + 8557 MEMB 12 POPC H6Y HAL2 0.900000E-01 1.00800 0 + 8558 MEMB 12 POPC C37 CTL2 -0.180000 12.0110 0 + 8559 MEMB 12 POPC H7X HAL2 0.900000E-01 1.00800 0 + 8560 MEMB 12 POPC H7Y HAL2 0.900000E-01 1.00800 0 + 8561 MEMB 12 POPC C38 CTL2 -0.180000 12.0110 0 + 8562 MEMB 12 POPC H8X HAL2 0.900000E-01 1.00800 0 + 8563 MEMB 12 POPC H8Y HAL2 0.900000E-01 1.00800 0 + 8564 MEMB 12 POPC C39 CTL2 -0.180000 12.0110 0 + 8565 MEMB 12 POPC H9X HAL2 0.900000E-01 1.00800 0 + 8566 MEMB 12 POPC H9Y HAL2 0.900000E-01 1.00800 0 + 8567 MEMB 12 POPC C310 CTL2 -0.180000 12.0110 0 + 8568 MEMB 12 POPC H10X HAL2 0.900000E-01 1.00800 0 + 8569 MEMB 12 POPC H10Y HAL2 0.900000E-01 1.00800 0 + 8570 MEMB 12 POPC C311 CTL2 -0.180000 12.0110 0 + 8571 MEMB 12 POPC H11X HAL2 0.900000E-01 1.00800 0 + 8572 MEMB 12 POPC H11Y HAL2 0.900000E-01 1.00800 0 + 8573 MEMB 12 POPC C312 CTL2 -0.180000 12.0110 0 + 8574 MEMB 12 POPC H12X HAL2 0.900000E-01 1.00800 0 + 8575 MEMB 12 POPC H12Y HAL2 0.900000E-01 1.00800 0 + 8576 MEMB 12 POPC C313 CTL2 -0.180000 12.0110 0 + 8577 MEMB 12 POPC H13X HAL2 0.900000E-01 1.00800 0 + 8578 MEMB 12 POPC H13Y HAL2 0.900000E-01 1.00800 0 + 8579 MEMB 12 POPC C314 CTL2 -0.180000 12.0110 0 + 8580 MEMB 12 POPC H14X HAL2 0.900000E-01 1.00800 0 + 8581 MEMB 12 POPC H14Y HAL2 0.900000E-01 1.00800 0 + 8582 MEMB 12 POPC C315 CTL2 -0.180000 12.0110 0 + 8583 MEMB 12 POPC H15X HAL2 0.900000E-01 1.00800 0 + 8584 MEMB 12 POPC H15Y HAL2 0.900000E-01 1.00800 0 + 8585 MEMB 12 POPC C316 CTL3 -0.270000 12.0110 0 + 8586 MEMB 12 POPC H16X HAL3 0.900000E-01 1.00800 0 + 8587 MEMB 12 POPC H16Y HAL3 0.900000E-01 1.00800 0 + 8588 MEMB 12 POPC H16Z HAL3 0.900000E-01 1.00800 0 + 8589 MEMB 13 POPC N NTL -0.600000 14.0070 0 + 8590 MEMB 13 POPC C12 CTL2 -0.100000 12.0110 0 + 8591 MEMB 13 POPC H12A HL 0.250000 1.00800 0 + 8592 MEMB 13 POPC H12B HL 0.250000 1.00800 0 + 8593 MEMB 13 POPC C13 CTL5 -0.350000 12.0110 0 + 8594 MEMB 13 POPC H13A HL 0.250000 1.00800 0 + 8595 MEMB 13 POPC H13B HL 0.250000 1.00800 0 + 8596 MEMB 13 POPC H13C HL 0.250000 1.00800 0 + 8597 MEMB 13 POPC C14 CTL5 -0.350000 12.0110 0 + 8598 MEMB 13 POPC H14A HL 0.250000 1.00800 0 + 8599 MEMB 13 POPC H14B HL 0.250000 1.00800 0 + 8600 MEMB 13 POPC H14C HL 0.250000 1.00800 0 + 8601 MEMB 13 POPC C15 CTL5 -0.350000 12.0110 0 + 8602 MEMB 13 POPC H15A HL 0.250000 1.00800 0 + 8603 MEMB 13 POPC H15B HL 0.250000 1.00800 0 + 8604 MEMB 13 POPC H15C HL 0.250000 1.00800 0 + 8605 MEMB 13 POPC C11 CTL2 -0.800000E-01 12.0110 0 + 8606 MEMB 13 POPC H11A HAL2 0.900000E-01 1.00800 0 + 8607 MEMB 13 POPC H11B HAL2 0.900000E-01 1.00800 0 + 8608 MEMB 13 POPC P PL 1.50000 30.9740 0 + 8609 MEMB 13 POPC O13 O2L -0.780000 15.9994 0 + 8610 MEMB 13 POPC O14 O2L -0.780000 15.9994 0 + 8611 MEMB 13 POPC O12 OSLP -0.570000 15.9994 0 + 8612 MEMB 13 POPC O11 OSLP -0.570000 15.9994 0 + 8613 MEMB 13 POPC C1 CTL2 -0.800000E-01 12.0110 0 + 8614 MEMB 13 POPC HA HAL2 0.900000E-01 1.00800 0 + 8615 MEMB 13 POPC HB HAL2 0.900000E-01 1.00800 0 + 8616 MEMB 13 POPC C2 CTL1 0.170000 12.0110 0 + 8617 MEMB 13 POPC HS HAL1 0.900000E-01 1.00800 0 + 8618 MEMB 13 POPC O21 OSL -0.490000 15.9994 0 + 8619 MEMB 13 POPC C21 CL 0.900000 12.0110 0 + 8620 MEMB 13 POPC O22 OBL -0.630000 15.9994 0 + 8621 MEMB 13 POPC C22 CTL2 -0.220000 12.0110 0 + 8622 MEMB 13 POPC H2R HAL2 0.900000E-01 1.00800 0 + 8623 MEMB 13 POPC H2S HAL2 0.900000E-01 1.00800 0 + 8624 MEMB 13 POPC C3 CTL2 0.800000E-01 12.0110 0 + 8625 MEMB 13 POPC HX HAL2 0.900000E-01 1.00800 0 + 8626 MEMB 13 POPC HY HAL2 0.900000E-01 1.00800 0 + 8627 MEMB 13 POPC O31 OSL -0.490000 15.9994 0 + 8628 MEMB 13 POPC C31 CL 0.900000 12.0110 0 + 8629 MEMB 13 POPC O32 OBL -0.630000 15.9994 0 + 8630 MEMB 13 POPC C32 CTL2 -0.220000 12.0110 0 + 8631 MEMB 13 POPC H2X HAL2 0.900000E-01 1.00800 0 + 8632 MEMB 13 POPC H2Y HAL2 0.900000E-01 1.00800 0 + 8633 MEMB 13 POPC C23 CTL2 -0.180000 12.0110 0 + 8634 MEMB 13 POPC H3R HAL2 0.900000E-01 1.00800 0 + 8635 MEMB 13 POPC H3S HAL2 0.900000E-01 1.00800 0 + 8636 MEMB 13 POPC C24 CTL2 -0.180000 12.0110 0 + 8637 MEMB 13 POPC H4R HAL2 0.900000E-01 1.00800 0 + 8638 MEMB 13 POPC H4S HAL2 0.900000E-01 1.00800 0 + 8639 MEMB 13 POPC C25 CTL2 -0.180000 12.0110 0 + 8640 MEMB 13 POPC H5R HAL2 0.900000E-01 1.00800 0 + 8641 MEMB 13 POPC H5S HAL2 0.900000E-01 1.00800 0 + 8642 MEMB 13 POPC C26 CTL2 -0.180000 12.0110 0 + 8643 MEMB 13 POPC H6R HAL2 0.900000E-01 1.00800 0 + 8644 MEMB 13 POPC H6S HAL2 0.900000E-01 1.00800 0 + 8645 MEMB 13 POPC C27 CTL2 -0.180000 12.0110 0 + 8646 MEMB 13 POPC H7R HAL2 0.900000E-01 1.00800 0 + 8647 MEMB 13 POPC H7S HAL2 0.900000E-01 1.00800 0 + 8648 MEMB 13 POPC C28 CTL2 -0.180000 12.0110 0 + 8649 MEMB 13 POPC H8R HAL2 0.900000E-01 1.00800 0 + 8650 MEMB 13 POPC H8S HAL2 0.900000E-01 1.00800 0 + 8651 MEMB 13 POPC C29 CEL1 -0.150000 12.0110 0 + 8652 MEMB 13 POPC H91 HEL1 0.150000 1.00800 0 + 8653 MEMB 13 POPC C210 CEL1 -0.150000 12.0110 0 + 8654 MEMB 13 POPC H101 HEL1 0.150000 1.00800 0 + 8655 MEMB 13 POPC C211 CTL2 -0.180000 12.0110 0 + 8656 MEMB 13 POPC H11R HAL2 0.900000E-01 1.00800 0 + 8657 MEMB 13 POPC H11S HAL2 0.900000E-01 1.00800 0 + 8658 MEMB 13 POPC C212 CTL2 -0.180000 12.0110 0 + 8659 MEMB 13 POPC H12R HAL2 0.900000E-01 1.00800 0 + 8660 MEMB 13 POPC H12S HAL2 0.900000E-01 1.00800 0 + 8661 MEMB 13 POPC C213 CTL2 -0.180000 12.0110 0 + 8662 MEMB 13 POPC H13R HAL2 0.900000E-01 1.00800 0 + 8663 MEMB 13 POPC H13S HAL2 0.900000E-01 1.00800 0 + 8664 MEMB 13 POPC C214 CTL2 -0.180000 12.0110 0 + 8665 MEMB 13 POPC H14R HAL2 0.900000E-01 1.00800 0 + 8666 MEMB 13 POPC H14S HAL2 0.900000E-01 1.00800 0 + 8667 MEMB 13 POPC C215 CTL2 -0.180000 12.0110 0 + 8668 MEMB 13 POPC H15R HAL2 0.900000E-01 1.00800 0 + 8669 MEMB 13 POPC H15S HAL2 0.900000E-01 1.00800 0 + 8670 MEMB 13 POPC C216 CTL2 -0.180000 12.0110 0 + 8671 MEMB 13 POPC H16R HAL2 0.900000E-01 1.00800 0 + 8672 MEMB 13 POPC H16S HAL2 0.900000E-01 1.00800 0 + 8673 MEMB 13 POPC C217 CTL2 -0.180000 12.0110 0 + 8674 MEMB 13 POPC H17R HAL2 0.900000E-01 1.00800 0 + 8675 MEMB 13 POPC H17S HAL2 0.900000E-01 1.00800 0 + 8676 MEMB 13 POPC C218 CTL3 -0.270000 12.0110 0 + 8677 MEMB 13 POPC H18R HAL3 0.900000E-01 1.00800 0 + 8678 MEMB 13 POPC H18S HAL3 0.900000E-01 1.00800 0 + 8679 MEMB 13 POPC H18T HAL3 0.900000E-01 1.00800 0 + 8680 MEMB 13 POPC C33 CTL2 -0.180000 12.0110 0 + 8681 MEMB 13 POPC H3X HAL2 0.900000E-01 1.00800 0 + 8682 MEMB 13 POPC H3Y HAL2 0.900000E-01 1.00800 0 + 8683 MEMB 13 POPC C34 CTL2 -0.180000 12.0110 0 + 8684 MEMB 13 POPC H4X HAL2 0.900000E-01 1.00800 0 + 8685 MEMB 13 POPC H4Y HAL2 0.900000E-01 1.00800 0 + 8686 MEMB 13 POPC C35 CTL2 -0.180000 12.0110 0 + 8687 MEMB 13 POPC H5X HAL2 0.900000E-01 1.00800 0 + 8688 MEMB 13 POPC H5Y HAL2 0.900000E-01 1.00800 0 + 8689 MEMB 13 POPC C36 CTL2 -0.180000 12.0110 0 + 8690 MEMB 13 POPC H6X HAL2 0.900000E-01 1.00800 0 + 8691 MEMB 13 POPC H6Y HAL2 0.900000E-01 1.00800 0 + 8692 MEMB 13 POPC C37 CTL2 -0.180000 12.0110 0 + 8693 MEMB 13 POPC H7X HAL2 0.900000E-01 1.00800 0 + 8694 MEMB 13 POPC H7Y HAL2 0.900000E-01 1.00800 0 + 8695 MEMB 13 POPC C38 CTL2 -0.180000 12.0110 0 + 8696 MEMB 13 POPC H8X HAL2 0.900000E-01 1.00800 0 + 8697 MEMB 13 POPC H8Y HAL2 0.900000E-01 1.00800 0 + 8698 MEMB 13 POPC C39 CTL2 -0.180000 12.0110 0 + 8699 MEMB 13 POPC H9X HAL2 0.900000E-01 1.00800 0 + 8700 MEMB 13 POPC H9Y HAL2 0.900000E-01 1.00800 0 + 8701 MEMB 13 POPC C310 CTL2 -0.180000 12.0110 0 + 8702 MEMB 13 POPC H10X HAL2 0.900000E-01 1.00800 0 + 8703 MEMB 13 POPC H10Y HAL2 0.900000E-01 1.00800 0 + 8704 MEMB 13 POPC C311 CTL2 -0.180000 12.0110 0 + 8705 MEMB 13 POPC H11X HAL2 0.900000E-01 1.00800 0 + 8706 MEMB 13 POPC H11Y HAL2 0.900000E-01 1.00800 0 + 8707 MEMB 13 POPC C312 CTL2 -0.180000 12.0110 0 + 8708 MEMB 13 POPC H12X HAL2 0.900000E-01 1.00800 0 + 8709 MEMB 13 POPC H12Y HAL2 0.900000E-01 1.00800 0 + 8710 MEMB 13 POPC C313 CTL2 -0.180000 12.0110 0 + 8711 MEMB 13 POPC H13X HAL2 0.900000E-01 1.00800 0 + 8712 MEMB 13 POPC H13Y HAL2 0.900000E-01 1.00800 0 + 8713 MEMB 13 POPC C314 CTL2 -0.180000 12.0110 0 + 8714 MEMB 13 POPC H14X HAL2 0.900000E-01 1.00800 0 + 8715 MEMB 13 POPC H14Y HAL2 0.900000E-01 1.00800 0 + 8716 MEMB 13 POPC C315 CTL2 -0.180000 12.0110 0 + 8717 MEMB 13 POPC H15X HAL2 0.900000E-01 1.00800 0 + 8718 MEMB 13 POPC H15Y HAL2 0.900000E-01 1.00800 0 + 8719 MEMB 13 POPC C316 CTL3 -0.270000 12.0110 0 + 8720 MEMB 13 POPC H16X HAL3 0.900000E-01 1.00800 0 + 8721 MEMB 13 POPC H16Y HAL3 0.900000E-01 1.00800 0 + 8722 MEMB 13 POPC H16Z HAL3 0.900000E-01 1.00800 0 + 8723 MEMB 14 POPC N NTL -0.600000 14.0070 0 + 8724 MEMB 14 POPC C12 CTL2 -0.100000 12.0110 0 + 8725 MEMB 14 POPC H12A HL 0.250000 1.00800 0 + 8726 MEMB 14 POPC H12B HL 0.250000 1.00800 0 + 8727 MEMB 14 POPC C13 CTL5 -0.350000 12.0110 0 + 8728 MEMB 14 POPC H13A HL 0.250000 1.00800 0 + 8729 MEMB 14 POPC H13B HL 0.250000 1.00800 0 + 8730 MEMB 14 POPC H13C HL 0.250000 1.00800 0 + 8731 MEMB 14 POPC C14 CTL5 -0.350000 12.0110 0 + 8732 MEMB 14 POPC H14A HL 0.250000 1.00800 0 + 8733 MEMB 14 POPC H14B HL 0.250000 1.00800 0 + 8734 MEMB 14 POPC H14C HL 0.250000 1.00800 0 + 8735 MEMB 14 POPC C15 CTL5 -0.350000 12.0110 0 + 8736 MEMB 14 POPC H15A HL 0.250000 1.00800 0 + 8737 MEMB 14 POPC H15B HL 0.250000 1.00800 0 + 8738 MEMB 14 POPC H15C HL 0.250000 1.00800 0 + 8739 MEMB 14 POPC C11 CTL2 -0.800000E-01 12.0110 0 + 8740 MEMB 14 POPC H11A HAL2 0.900000E-01 1.00800 0 + 8741 MEMB 14 POPC H11B HAL2 0.900000E-01 1.00800 0 + 8742 MEMB 14 POPC P PL 1.50000 30.9740 0 + 8743 MEMB 14 POPC O13 O2L -0.780000 15.9994 0 + 8744 MEMB 14 POPC O14 O2L -0.780000 15.9994 0 + 8745 MEMB 14 POPC O12 OSLP -0.570000 15.9994 0 + 8746 MEMB 14 POPC O11 OSLP -0.570000 15.9994 0 + 8747 MEMB 14 POPC C1 CTL2 -0.800000E-01 12.0110 0 + 8748 MEMB 14 POPC HA HAL2 0.900000E-01 1.00800 0 + 8749 MEMB 14 POPC HB HAL2 0.900000E-01 1.00800 0 + 8750 MEMB 14 POPC C2 CTL1 0.170000 12.0110 0 + 8751 MEMB 14 POPC HS HAL1 0.900000E-01 1.00800 0 + 8752 MEMB 14 POPC O21 OSL -0.490000 15.9994 0 + 8753 MEMB 14 POPC C21 CL 0.900000 12.0110 0 + 8754 MEMB 14 POPC O22 OBL -0.630000 15.9994 0 + 8755 MEMB 14 POPC C22 CTL2 -0.220000 12.0110 0 + 8756 MEMB 14 POPC H2R HAL2 0.900000E-01 1.00800 0 + 8757 MEMB 14 POPC H2S HAL2 0.900000E-01 1.00800 0 + 8758 MEMB 14 POPC C3 CTL2 0.800000E-01 12.0110 0 + 8759 MEMB 14 POPC HX HAL2 0.900000E-01 1.00800 0 + 8760 MEMB 14 POPC HY HAL2 0.900000E-01 1.00800 0 + 8761 MEMB 14 POPC O31 OSL -0.490000 15.9994 0 + 8762 MEMB 14 POPC C31 CL 0.900000 12.0110 0 + 8763 MEMB 14 POPC O32 OBL -0.630000 15.9994 0 + 8764 MEMB 14 POPC C32 CTL2 -0.220000 12.0110 0 + 8765 MEMB 14 POPC H2X HAL2 0.900000E-01 1.00800 0 + 8766 MEMB 14 POPC H2Y HAL2 0.900000E-01 1.00800 0 + 8767 MEMB 14 POPC C23 CTL2 -0.180000 12.0110 0 + 8768 MEMB 14 POPC H3R HAL2 0.900000E-01 1.00800 0 + 8769 MEMB 14 POPC H3S HAL2 0.900000E-01 1.00800 0 + 8770 MEMB 14 POPC C24 CTL2 -0.180000 12.0110 0 + 8771 MEMB 14 POPC H4R HAL2 0.900000E-01 1.00800 0 + 8772 MEMB 14 POPC H4S HAL2 0.900000E-01 1.00800 0 + 8773 MEMB 14 POPC C25 CTL2 -0.180000 12.0110 0 + 8774 MEMB 14 POPC H5R HAL2 0.900000E-01 1.00800 0 + 8775 MEMB 14 POPC H5S HAL2 0.900000E-01 1.00800 0 + 8776 MEMB 14 POPC C26 CTL2 -0.180000 12.0110 0 + 8777 MEMB 14 POPC H6R HAL2 0.900000E-01 1.00800 0 + 8778 MEMB 14 POPC H6S HAL2 0.900000E-01 1.00800 0 + 8779 MEMB 14 POPC C27 CTL2 -0.180000 12.0110 0 + 8780 MEMB 14 POPC H7R HAL2 0.900000E-01 1.00800 0 + 8781 MEMB 14 POPC H7S HAL2 0.900000E-01 1.00800 0 + 8782 MEMB 14 POPC C28 CTL2 -0.180000 12.0110 0 + 8783 MEMB 14 POPC H8R HAL2 0.900000E-01 1.00800 0 + 8784 MEMB 14 POPC H8S HAL2 0.900000E-01 1.00800 0 + 8785 MEMB 14 POPC C29 CEL1 -0.150000 12.0110 0 + 8786 MEMB 14 POPC H91 HEL1 0.150000 1.00800 0 + 8787 MEMB 14 POPC C210 CEL1 -0.150000 12.0110 0 + 8788 MEMB 14 POPC H101 HEL1 0.150000 1.00800 0 + 8789 MEMB 14 POPC C211 CTL2 -0.180000 12.0110 0 + 8790 MEMB 14 POPC H11R HAL2 0.900000E-01 1.00800 0 + 8791 MEMB 14 POPC H11S HAL2 0.900000E-01 1.00800 0 + 8792 MEMB 14 POPC C212 CTL2 -0.180000 12.0110 0 + 8793 MEMB 14 POPC H12R HAL2 0.900000E-01 1.00800 0 + 8794 MEMB 14 POPC H12S HAL2 0.900000E-01 1.00800 0 + 8795 MEMB 14 POPC C213 CTL2 -0.180000 12.0110 0 + 8796 MEMB 14 POPC H13R HAL2 0.900000E-01 1.00800 0 + 8797 MEMB 14 POPC H13S HAL2 0.900000E-01 1.00800 0 + 8798 MEMB 14 POPC C214 CTL2 -0.180000 12.0110 0 + 8799 MEMB 14 POPC H14R HAL2 0.900000E-01 1.00800 0 + 8800 MEMB 14 POPC H14S HAL2 0.900000E-01 1.00800 0 + 8801 MEMB 14 POPC C215 CTL2 -0.180000 12.0110 0 + 8802 MEMB 14 POPC H15R HAL2 0.900000E-01 1.00800 0 + 8803 MEMB 14 POPC H15S HAL2 0.900000E-01 1.00800 0 + 8804 MEMB 14 POPC C216 CTL2 -0.180000 12.0110 0 + 8805 MEMB 14 POPC H16R HAL2 0.900000E-01 1.00800 0 + 8806 MEMB 14 POPC H16S HAL2 0.900000E-01 1.00800 0 + 8807 MEMB 14 POPC C217 CTL2 -0.180000 12.0110 0 + 8808 MEMB 14 POPC H17R HAL2 0.900000E-01 1.00800 0 + 8809 MEMB 14 POPC H17S HAL2 0.900000E-01 1.00800 0 + 8810 MEMB 14 POPC C218 CTL3 -0.270000 12.0110 0 + 8811 MEMB 14 POPC H18R HAL3 0.900000E-01 1.00800 0 + 8812 MEMB 14 POPC H18S HAL3 0.900000E-01 1.00800 0 + 8813 MEMB 14 POPC H18T HAL3 0.900000E-01 1.00800 0 + 8814 MEMB 14 POPC C33 CTL2 -0.180000 12.0110 0 + 8815 MEMB 14 POPC H3X HAL2 0.900000E-01 1.00800 0 + 8816 MEMB 14 POPC H3Y HAL2 0.900000E-01 1.00800 0 + 8817 MEMB 14 POPC C34 CTL2 -0.180000 12.0110 0 + 8818 MEMB 14 POPC H4X HAL2 0.900000E-01 1.00800 0 + 8819 MEMB 14 POPC H4Y HAL2 0.900000E-01 1.00800 0 + 8820 MEMB 14 POPC C35 CTL2 -0.180000 12.0110 0 + 8821 MEMB 14 POPC H5X HAL2 0.900000E-01 1.00800 0 + 8822 MEMB 14 POPC H5Y HAL2 0.900000E-01 1.00800 0 + 8823 MEMB 14 POPC C36 CTL2 -0.180000 12.0110 0 + 8824 MEMB 14 POPC H6X HAL2 0.900000E-01 1.00800 0 + 8825 MEMB 14 POPC H6Y HAL2 0.900000E-01 1.00800 0 + 8826 MEMB 14 POPC C37 CTL2 -0.180000 12.0110 0 + 8827 MEMB 14 POPC H7X HAL2 0.900000E-01 1.00800 0 + 8828 MEMB 14 POPC H7Y HAL2 0.900000E-01 1.00800 0 + 8829 MEMB 14 POPC C38 CTL2 -0.180000 12.0110 0 + 8830 MEMB 14 POPC H8X HAL2 0.900000E-01 1.00800 0 + 8831 MEMB 14 POPC H8Y HAL2 0.900000E-01 1.00800 0 + 8832 MEMB 14 POPC C39 CTL2 -0.180000 12.0110 0 + 8833 MEMB 14 POPC H9X HAL2 0.900000E-01 1.00800 0 + 8834 MEMB 14 POPC H9Y HAL2 0.900000E-01 1.00800 0 + 8835 MEMB 14 POPC C310 CTL2 -0.180000 12.0110 0 + 8836 MEMB 14 POPC H10X HAL2 0.900000E-01 1.00800 0 + 8837 MEMB 14 POPC H10Y HAL2 0.900000E-01 1.00800 0 + 8838 MEMB 14 POPC C311 CTL2 -0.180000 12.0110 0 + 8839 MEMB 14 POPC H11X HAL2 0.900000E-01 1.00800 0 + 8840 MEMB 14 POPC H11Y HAL2 0.900000E-01 1.00800 0 + 8841 MEMB 14 POPC C312 CTL2 -0.180000 12.0110 0 + 8842 MEMB 14 POPC H12X HAL2 0.900000E-01 1.00800 0 + 8843 MEMB 14 POPC H12Y HAL2 0.900000E-01 1.00800 0 + 8844 MEMB 14 POPC C313 CTL2 -0.180000 12.0110 0 + 8845 MEMB 14 POPC H13X HAL2 0.900000E-01 1.00800 0 + 8846 MEMB 14 POPC H13Y HAL2 0.900000E-01 1.00800 0 + 8847 MEMB 14 POPC C314 CTL2 -0.180000 12.0110 0 + 8848 MEMB 14 POPC H14X HAL2 0.900000E-01 1.00800 0 + 8849 MEMB 14 POPC H14Y HAL2 0.900000E-01 1.00800 0 + 8850 MEMB 14 POPC C315 CTL2 -0.180000 12.0110 0 + 8851 MEMB 14 POPC H15X HAL2 0.900000E-01 1.00800 0 + 8852 MEMB 14 POPC H15Y HAL2 0.900000E-01 1.00800 0 + 8853 MEMB 14 POPC C316 CTL3 -0.270000 12.0110 0 + 8854 MEMB 14 POPC H16X HAL3 0.900000E-01 1.00800 0 + 8855 MEMB 14 POPC H16Y HAL3 0.900000E-01 1.00800 0 + 8856 MEMB 14 POPC H16Z HAL3 0.900000E-01 1.00800 0 + 8857 MEMB 15 POPC N NTL -0.600000 14.0070 0 + 8858 MEMB 15 POPC C12 CTL2 -0.100000 12.0110 0 + 8859 MEMB 15 POPC H12A HL 0.250000 1.00800 0 + 8860 MEMB 15 POPC H12B HL 0.250000 1.00800 0 + 8861 MEMB 15 POPC C13 CTL5 -0.350000 12.0110 0 + 8862 MEMB 15 POPC H13A HL 0.250000 1.00800 0 + 8863 MEMB 15 POPC H13B HL 0.250000 1.00800 0 + 8864 MEMB 15 POPC H13C HL 0.250000 1.00800 0 + 8865 MEMB 15 POPC C14 CTL5 -0.350000 12.0110 0 + 8866 MEMB 15 POPC H14A HL 0.250000 1.00800 0 + 8867 MEMB 15 POPC H14B HL 0.250000 1.00800 0 + 8868 MEMB 15 POPC H14C HL 0.250000 1.00800 0 + 8869 MEMB 15 POPC C15 CTL5 -0.350000 12.0110 0 + 8870 MEMB 15 POPC H15A HL 0.250000 1.00800 0 + 8871 MEMB 15 POPC H15B HL 0.250000 1.00800 0 + 8872 MEMB 15 POPC H15C HL 0.250000 1.00800 0 + 8873 MEMB 15 POPC C11 CTL2 -0.800000E-01 12.0110 0 + 8874 MEMB 15 POPC H11A HAL2 0.900000E-01 1.00800 0 + 8875 MEMB 15 POPC H11B HAL2 0.900000E-01 1.00800 0 + 8876 MEMB 15 POPC P PL 1.50000 30.9740 0 + 8877 MEMB 15 POPC O13 O2L -0.780000 15.9994 0 + 8878 MEMB 15 POPC O14 O2L -0.780000 15.9994 0 + 8879 MEMB 15 POPC O12 OSLP -0.570000 15.9994 0 + 8880 MEMB 15 POPC O11 OSLP -0.570000 15.9994 0 + 8881 MEMB 15 POPC C1 CTL2 -0.800000E-01 12.0110 0 + 8882 MEMB 15 POPC HA HAL2 0.900000E-01 1.00800 0 + 8883 MEMB 15 POPC HB HAL2 0.900000E-01 1.00800 0 + 8884 MEMB 15 POPC C2 CTL1 0.170000 12.0110 0 + 8885 MEMB 15 POPC HS HAL1 0.900000E-01 1.00800 0 + 8886 MEMB 15 POPC O21 OSL -0.490000 15.9994 0 + 8887 MEMB 15 POPC C21 CL 0.900000 12.0110 0 + 8888 MEMB 15 POPC O22 OBL -0.630000 15.9994 0 + 8889 MEMB 15 POPC C22 CTL2 -0.220000 12.0110 0 + 8890 MEMB 15 POPC H2R HAL2 0.900000E-01 1.00800 0 + 8891 MEMB 15 POPC H2S HAL2 0.900000E-01 1.00800 0 + 8892 MEMB 15 POPC C3 CTL2 0.800000E-01 12.0110 0 + 8893 MEMB 15 POPC HX HAL2 0.900000E-01 1.00800 0 + 8894 MEMB 15 POPC HY HAL2 0.900000E-01 1.00800 0 + 8895 MEMB 15 POPC O31 OSL -0.490000 15.9994 0 + 8896 MEMB 15 POPC C31 CL 0.900000 12.0110 0 + 8897 MEMB 15 POPC O32 OBL -0.630000 15.9994 0 + 8898 MEMB 15 POPC C32 CTL2 -0.220000 12.0110 0 + 8899 MEMB 15 POPC H2X HAL2 0.900000E-01 1.00800 0 + 8900 MEMB 15 POPC H2Y HAL2 0.900000E-01 1.00800 0 + 8901 MEMB 15 POPC C23 CTL2 -0.180000 12.0110 0 + 8902 MEMB 15 POPC H3R HAL2 0.900000E-01 1.00800 0 + 8903 MEMB 15 POPC H3S HAL2 0.900000E-01 1.00800 0 + 8904 MEMB 15 POPC C24 CTL2 -0.180000 12.0110 0 + 8905 MEMB 15 POPC H4R HAL2 0.900000E-01 1.00800 0 + 8906 MEMB 15 POPC H4S HAL2 0.900000E-01 1.00800 0 + 8907 MEMB 15 POPC C25 CTL2 -0.180000 12.0110 0 + 8908 MEMB 15 POPC H5R HAL2 0.900000E-01 1.00800 0 + 8909 MEMB 15 POPC H5S HAL2 0.900000E-01 1.00800 0 + 8910 MEMB 15 POPC C26 CTL2 -0.180000 12.0110 0 + 8911 MEMB 15 POPC H6R HAL2 0.900000E-01 1.00800 0 + 8912 MEMB 15 POPC H6S HAL2 0.900000E-01 1.00800 0 + 8913 MEMB 15 POPC C27 CTL2 -0.180000 12.0110 0 + 8914 MEMB 15 POPC H7R HAL2 0.900000E-01 1.00800 0 + 8915 MEMB 15 POPC H7S HAL2 0.900000E-01 1.00800 0 + 8916 MEMB 15 POPC C28 CTL2 -0.180000 12.0110 0 + 8917 MEMB 15 POPC H8R HAL2 0.900000E-01 1.00800 0 + 8918 MEMB 15 POPC H8S HAL2 0.900000E-01 1.00800 0 + 8919 MEMB 15 POPC C29 CEL1 -0.150000 12.0110 0 + 8920 MEMB 15 POPC H91 HEL1 0.150000 1.00800 0 + 8921 MEMB 15 POPC C210 CEL1 -0.150000 12.0110 0 + 8922 MEMB 15 POPC H101 HEL1 0.150000 1.00800 0 + 8923 MEMB 15 POPC C211 CTL2 -0.180000 12.0110 0 + 8924 MEMB 15 POPC H11R HAL2 0.900000E-01 1.00800 0 + 8925 MEMB 15 POPC H11S HAL2 0.900000E-01 1.00800 0 + 8926 MEMB 15 POPC C212 CTL2 -0.180000 12.0110 0 + 8927 MEMB 15 POPC H12R HAL2 0.900000E-01 1.00800 0 + 8928 MEMB 15 POPC H12S HAL2 0.900000E-01 1.00800 0 + 8929 MEMB 15 POPC C213 CTL2 -0.180000 12.0110 0 + 8930 MEMB 15 POPC H13R HAL2 0.900000E-01 1.00800 0 + 8931 MEMB 15 POPC H13S HAL2 0.900000E-01 1.00800 0 + 8932 MEMB 15 POPC C214 CTL2 -0.180000 12.0110 0 + 8933 MEMB 15 POPC H14R HAL2 0.900000E-01 1.00800 0 + 8934 MEMB 15 POPC H14S HAL2 0.900000E-01 1.00800 0 + 8935 MEMB 15 POPC C215 CTL2 -0.180000 12.0110 0 + 8936 MEMB 15 POPC H15R HAL2 0.900000E-01 1.00800 0 + 8937 MEMB 15 POPC H15S HAL2 0.900000E-01 1.00800 0 + 8938 MEMB 15 POPC C216 CTL2 -0.180000 12.0110 0 + 8939 MEMB 15 POPC H16R HAL2 0.900000E-01 1.00800 0 + 8940 MEMB 15 POPC H16S HAL2 0.900000E-01 1.00800 0 + 8941 MEMB 15 POPC C217 CTL2 -0.180000 12.0110 0 + 8942 MEMB 15 POPC H17R HAL2 0.900000E-01 1.00800 0 + 8943 MEMB 15 POPC H17S HAL2 0.900000E-01 1.00800 0 + 8944 MEMB 15 POPC C218 CTL3 -0.270000 12.0110 0 + 8945 MEMB 15 POPC H18R HAL3 0.900000E-01 1.00800 0 + 8946 MEMB 15 POPC H18S HAL3 0.900000E-01 1.00800 0 + 8947 MEMB 15 POPC H18T HAL3 0.900000E-01 1.00800 0 + 8948 MEMB 15 POPC C33 CTL2 -0.180000 12.0110 0 + 8949 MEMB 15 POPC H3X HAL2 0.900000E-01 1.00800 0 + 8950 MEMB 15 POPC H3Y HAL2 0.900000E-01 1.00800 0 + 8951 MEMB 15 POPC C34 CTL2 -0.180000 12.0110 0 + 8952 MEMB 15 POPC H4X HAL2 0.900000E-01 1.00800 0 + 8953 MEMB 15 POPC H4Y HAL2 0.900000E-01 1.00800 0 + 8954 MEMB 15 POPC C35 CTL2 -0.180000 12.0110 0 + 8955 MEMB 15 POPC H5X HAL2 0.900000E-01 1.00800 0 + 8956 MEMB 15 POPC H5Y HAL2 0.900000E-01 1.00800 0 + 8957 MEMB 15 POPC C36 CTL2 -0.180000 12.0110 0 + 8958 MEMB 15 POPC H6X HAL2 0.900000E-01 1.00800 0 + 8959 MEMB 15 POPC H6Y HAL2 0.900000E-01 1.00800 0 + 8960 MEMB 15 POPC C37 CTL2 -0.180000 12.0110 0 + 8961 MEMB 15 POPC H7X HAL2 0.900000E-01 1.00800 0 + 8962 MEMB 15 POPC H7Y HAL2 0.900000E-01 1.00800 0 + 8963 MEMB 15 POPC C38 CTL2 -0.180000 12.0110 0 + 8964 MEMB 15 POPC H8X HAL2 0.900000E-01 1.00800 0 + 8965 MEMB 15 POPC H8Y HAL2 0.900000E-01 1.00800 0 + 8966 MEMB 15 POPC C39 CTL2 -0.180000 12.0110 0 + 8967 MEMB 15 POPC H9X HAL2 0.900000E-01 1.00800 0 + 8968 MEMB 15 POPC H9Y HAL2 0.900000E-01 1.00800 0 + 8969 MEMB 15 POPC C310 CTL2 -0.180000 12.0110 0 + 8970 MEMB 15 POPC H10X HAL2 0.900000E-01 1.00800 0 + 8971 MEMB 15 POPC H10Y HAL2 0.900000E-01 1.00800 0 + 8972 MEMB 15 POPC C311 CTL2 -0.180000 12.0110 0 + 8973 MEMB 15 POPC H11X HAL2 0.900000E-01 1.00800 0 + 8974 MEMB 15 POPC H11Y HAL2 0.900000E-01 1.00800 0 + 8975 MEMB 15 POPC C312 CTL2 -0.180000 12.0110 0 + 8976 MEMB 15 POPC H12X HAL2 0.900000E-01 1.00800 0 + 8977 MEMB 15 POPC H12Y HAL2 0.900000E-01 1.00800 0 + 8978 MEMB 15 POPC C313 CTL2 -0.180000 12.0110 0 + 8979 MEMB 15 POPC H13X HAL2 0.900000E-01 1.00800 0 + 8980 MEMB 15 POPC H13Y HAL2 0.900000E-01 1.00800 0 + 8981 MEMB 15 POPC C314 CTL2 -0.180000 12.0110 0 + 8982 MEMB 15 POPC H14X HAL2 0.900000E-01 1.00800 0 + 8983 MEMB 15 POPC H14Y HAL2 0.900000E-01 1.00800 0 + 8984 MEMB 15 POPC C315 CTL2 -0.180000 12.0110 0 + 8985 MEMB 15 POPC H15X HAL2 0.900000E-01 1.00800 0 + 8986 MEMB 15 POPC H15Y HAL2 0.900000E-01 1.00800 0 + 8987 MEMB 15 POPC C316 CTL3 -0.270000 12.0110 0 + 8988 MEMB 15 POPC H16X HAL3 0.900000E-01 1.00800 0 + 8989 MEMB 15 POPC H16Y HAL3 0.900000E-01 1.00800 0 + 8990 MEMB 15 POPC H16Z HAL3 0.900000E-01 1.00800 0 + 8991 MEMB 16 POPC N NTL -0.600000 14.0070 0 + 8992 MEMB 16 POPC C12 CTL2 -0.100000 12.0110 0 + 8993 MEMB 16 POPC H12A HL 0.250000 1.00800 0 + 8994 MEMB 16 POPC H12B HL 0.250000 1.00800 0 + 8995 MEMB 16 POPC C13 CTL5 -0.350000 12.0110 0 + 8996 MEMB 16 POPC H13A HL 0.250000 1.00800 0 + 8997 MEMB 16 POPC H13B HL 0.250000 1.00800 0 + 8998 MEMB 16 POPC H13C HL 0.250000 1.00800 0 + 8999 MEMB 16 POPC C14 CTL5 -0.350000 12.0110 0 + 9000 MEMB 16 POPC H14A HL 0.250000 1.00800 0 + 9001 MEMB 16 POPC H14B HL 0.250000 1.00800 0 + 9002 MEMB 16 POPC H14C HL 0.250000 1.00800 0 + 9003 MEMB 16 POPC C15 CTL5 -0.350000 12.0110 0 + 9004 MEMB 16 POPC H15A HL 0.250000 1.00800 0 + 9005 MEMB 16 POPC H15B HL 0.250000 1.00800 0 + 9006 MEMB 16 POPC H15C HL 0.250000 1.00800 0 + 9007 MEMB 16 POPC C11 CTL2 -0.800000E-01 12.0110 0 + 9008 MEMB 16 POPC H11A HAL2 0.900000E-01 1.00800 0 + 9009 MEMB 16 POPC H11B HAL2 0.900000E-01 1.00800 0 + 9010 MEMB 16 POPC P PL 1.50000 30.9740 0 + 9011 MEMB 16 POPC O13 O2L -0.780000 15.9994 0 + 9012 MEMB 16 POPC O14 O2L -0.780000 15.9994 0 + 9013 MEMB 16 POPC O12 OSLP -0.570000 15.9994 0 + 9014 MEMB 16 POPC O11 OSLP -0.570000 15.9994 0 + 9015 MEMB 16 POPC C1 CTL2 -0.800000E-01 12.0110 0 + 9016 MEMB 16 POPC HA HAL2 0.900000E-01 1.00800 0 + 9017 MEMB 16 POPC HB HAL2 0.900000E-01 1.00800 0 + 9018 MEMB 16 POPC C2 CTL1 0.170000 12.0110 0 + 9019 MEMB 16 POPC HS HAL1 0.900000E-01 1.00800 0 + 9020 MEMB 16 POPC O21 OSL -0.490000 15.9994 0 + 9021 MEMB 16 POPC C21 CL 0.900000 12.0110 0 + 9022 MEMB 16 POPC O22 OBL -0.630000 15.9994 0 + 9023 MEMB 16 POPC C22 CTL2 -0.220000 12.0110 0 + 9024 MEMB 16 POPC H2R HAL2 0.900000E-01 1.00800 0 + 9025 MEMB 16 POPC H2S HAL2 0.900000E-01 1.00800 0 + 9026 MEMB 16 POPC C3 CTL2 0.800000E-01 12.0110 0 + 9027 MEMB 16 POPC HX HAL2 0.900000E-01 1.00800 0 + 9028 MEMB 16 POPC HY HAL2 0.900000E-01 1.00800 0 + 9029 MEMB 16 POPC O31 OSL -0.490000 15.9994 0 + 9030 MEMB 16 POPC C31 CL 0.900000 12.0110 0 + 9031 MEMB 16 POPC O32 OBL -0.630000 15.9994 0 + 9032 MEMB 16 POPC C32 CTL2 -0.220000 12.0110 0 + 9033 MEMB 16 POPC H2X HAL2 0.900000E-01 1.00800 0 + 9034 MEMB 16 POPC H2Y HAL2 0.900000E-01 1.00800 0 + 9035 MEMB 16 POPC C23 CTL2 -0.180000 12.0110 0 + 9036 MEMB 16 POPC H3R HAL2 0.900000E-01 1.00800 0 + 9037 MEMB 16 POPC H3S HAL2 0.900000E-01 1.00800 0 + 9038 MEMB 16 POPC C24 CTL2 -0.180000 12.0110 0 + 9039 MEMB 16 POPC H4R HAL2 0.900000E-01 1.00800 0 + 9040 MEMB 16 POPC H4S HAL2 0.900000E-01 1.00800 0 + 9041 MEMB 16 POPC C25 CTL2 -0.180000 12.0110 0 + 9042 MEMB 16 POPC H5R HAL2 0.900000E-01 1.00800 0 + 9043 MEMB 16 POPC H5S HAL2 0.900000E-01 1.00800 0 + 9044 MEMB 16 POPC C26 CTL2 -0.180000 12.0110 0 + 9045 MEMB 16 POPC H6R HAL2 0.900000E-01 1.00800 0 + 9046 MEMB 16 POPC H6S HAL2 0.900000E-01 1.00800 0 + 9047 MEMB 16 POPC C27 CTL2 -0.180000 12.0110 0 + 9048 MEMB 16 POPC H7R HAL2 0.900000E-01 1.00800 0 + 9049 MEMB 16 POPC H7S HAL2 0.900000E-01 1.00800 0 + 9050 MEMB 16 POPC C28 CTL2 -0.180000 12.0110 0 + 9051 MEMB 16 POPC H8R HAL2 0.900000E-01 1.00800 0 + 9052 MEMB 16 POPC H8S HAL2 0.900000E-01 1.00800 0 + 9053 MEMB 16 POPC C29 CEL1 -0.150000 12.0110 0 + 9054 MEMB 16 POPC H91 HEL1 0.150000 1.00800 0 + 9055 MEMB 16 POPC C210 CEL1 -0.150000 12.0110 0 + 9056 MEMB 16 POPC H101 HEL1 0.150000 1.00800 0 + 9057 MEMB 16 POPC C211 CTL2 -0.180000 12.0110 0 + 9058 MEMB 16 POPC H11R HAL2 0.900000E-01 1.00800 0 + 9059 MEMB 16 POPC H11S HAL2 0.900000E-01 1.00800 0 + 9060 MEMB 16 POPC C212 CTL2 -0.180000 12.0110 0 + 9061 MEMB 16 POPC H12R HAL2 0.900000E-01 1.00800 0 + 9062 MEMB 16 POPC H12S HAL2 0.900000E-01 1.00800 0 + 9063 MEMB 16 POPC C213 CTL2 -0.180000 12.0110 0 + 9064 MEMB 16 POPC H13R HAL2 0.900000E-01 1.00800 0 + 9065 MEMB 16 POPC H13S HAL2 0.900000E-01 1.00800 0 + 9066 MEMB 16 POPC C214 CTL2 -0.180000 12.0110 0 + 9067 MEMB 16 POPC H14R HAL2 0.900000E-01 1.00800 0 + 9068 MEMB 16 POPC H14S HAL2 0.900000E-01 1.00800 0 + 9069 MEMB 16 POPC C215 CTL2 -0.180000 12.0110 0 + 9070 MEMB 16 POPC H15R HAL2 0.900000E-01 1.00800 0 + 9071 MEMB 16 POPC H15S HAL2 0.900000E-01 1.00800 0 + 9072 MEMB 16 POPC C216 CTL2 -0.180000 12.0110 0 + 9073 MEMB 16 POPC H16R HAL2 0.900000E-01 1.00800 0 + 9074 MEMB 16 POPC H16S HAL2 0.900000E-01 1.00800 0 + 9075 MEMB 16 POPC C217 CTL2 -0.180000 12.0110 0 + 9076 MEMB 16 POPC H17R HAL2 0.900000E-01 1.00800 0 + 9077 MEMB 16 POPC H17S HAL2 0.900000E-01 1.00800 0 + 9078 MEMB 16 POPC C218 CTL3 -0.270000 12.0110 0 + 9079 MEMB 16 POPC H18R HAL3 0.900000E-01 1.00800 0 + 9080 MEMB 16 POPC H18S HAL3 0.900000E-01 1.00800 0 + 9081 MEMB 16 POPC H18T HAL3 0.900000E-01 1.00800 0 + 9082 MEMB 16 POPC C33 CTL2 -0.180000 12.0110 0 + 9083 MEMB 16 POPC H3X HAL2 0.900000E-01 1.00800 0 + 9084 MEMB 16 POPC H3Y HAL2 0.900000E-01 1.00800 0 + 9085 MEMB 16 POPC C34 CTL2 -0.180000 12.0110 0 + 9086 MEMB 16 POPC H4X HAL2 0.900000E-01 1.00800 0 + 9087 MEMB 16 POPC H4Y HAL2 0.900000E-01 1.00800 0 + 9088 MEMB 16 POPC C35 CTL2 -0.180000 12.0110 0 + 9089 MEMB 16 POPC H5X HAL2 0.900000E-01 1.00800 0 + 9090 MEMB 16 POPC H5Y HAL2 0.900000E-01 1.00800 0 + 9091 MEMB 16 POPC C36 CTL2 -0.180000 12.0110 0 + 9092 MEMB 16 POPC H6X HAL2 0.900000E-01 1.00800 0 + 9093 MEMB 16 POPC H6Y HAL2 0.900000E-01 1.00800 0 + 9094 MEMB 16 POPC C37 CTL2 -0.180000 12.0110 0 + 9095 MEMB 16 POPC H7X HAL2 0.900000E-01 1.00800 0 + 9096 MEMB 16 POPC H7Y HAL2 0.900000E-01 1.00800 0 + 9097 MEMB 16 POPC C38 CTL2 -0.180000 12.0110 0 + 9098 MEMB 16 POPC H8X HAL2 0.900000E-01 1.00800 0 + 9099 MEMB 16 POPC H8Y HAL2 0.900000E-01 1.00800 0 + 9100 MEMB 16 POPC C39 CTL2 -0.180000 12.0110 0 + 9101 MEMB 16 POPC H9X HAL2 0.900000E-01 1.00800 0 + 9102 MEMB 16 POPC H9Y HAL2 0.900000E-01 1.00800 0 + 9103 MEMB 16 POPC C310 CTL2 -0.180000 12.0110 0 + 9104 MEMB 16 POPC H10X HAL2 0.900000E-01 1.00800 0 + 9105 MEMB 16 POPC H10Y HAL2 0.900000E-01 1.00800 0 + 9106 MEMB 16 POPC C311 CTL2 -0.180000 12.0110 0 + 9107 MEMB 16 POPC H11X HAL2 0.900000E-01 1.00800 0 + 9108 MEMB 16 POPC H11Y HAL2 0.900000E-01 1.00800 0 + 9109 MEMB 16 POPC C312 CTL2 -0.180000 12.0110 0 + 9110 MEMB 16 POPC H12X HAL2 0.900000E-01 1.00800 0 + 9111 MEMB 16 POPC H12Y HAL2 0.900000E-01 1.00800 0 + 9112 MEMB 16 POPC C313 CTL2 -0.180000 12.0110 0 + 9113 MEMB 16 POPC H13X HAL2 0.900000E-01 1.00800 0 + 9114 MEMB 16 POPC H13Y HAL2 0.900000E-01 1.00800 0 + 9115 MEMB 16 POPC C314 CTL2 -0.180000 12.0110 0 + 9116 MEMB 16 POPC H14X HAL2 0.900000E-01 1.00800 0 + 9117 MEMB 16 POPC H14Y HAL2 0.900000E-01 1.00800 0 + 9118 MEMB 16 POPC C315 CTL2 -0.180000 12.0110 0 + 9119 MEMB 16 POPC H15X HAL2 0.900000E-01 1.00800 0 + 9120 MEMB 16 POPC H15Y HAL2 0.900000E-01 1.00800 0 + 9121 MEMB 16 POPC C316 CTL3 -0.270000 12.0110 0 + 9122 MEMB 16 POPC H16X HAL3 0.900000E-01 1.00800 0 + 9123 MEMB 16 POPC H16Y HAL3 0.900000E-01 1.00800 0 + 9124 MEMB 16 POPC H16Z HAL3 0.900000E-01 1.00800 0 + 9125 MEMB 17 POPC N NTL -0.600000 14.0070 0 + 9126 MEMB 17 POPC C12 CTL2 -0.100000 12.0110 0 + 9127 MEMB 17 POPC H12A HL 0.250000 1.00800 0 + 9128 MEMB 17 POPC H12B HL 0.250000 1.00800 0 + 9129 MEMB 17 POPC C13 CTL5 -0.350000 12.0110 0 + 9130 MEMB 17 POPC H13A HL 0.250000 1.00800 0 + 9131 MEMB 17 POPC H13B HL 0.250000 1.00800 0 + 9132 MEMB 17 POPC H13C HL 0.250000 1.00800 0 + 9133 MEMB 17 POPC C14 CTL5 -0.350000 12.0110 0 + 9134 MEMB 17 POPC H14A HL 0.250000 1.00800 0 + 9135 MEMB 17 POPC H14B HL 0.250000 1.00800 0 + 9136 MEMB 17 POPC H14C HL 0.250000 1.00800 0 + 9137 MEMB 17 POPC C15 CTL5 -0.350000 12.0110 0 + 9138 MEMB 17 POPC H15A HL 0.250000 1.00800 0 + 9139 MEMB 17 POPC H15B HL 0.250000 1.00800 0 + 9140 MEMB 17 POPC H15C HL 0.250000 1.00800 0 + 9141 MEMB 17 POPC C11 CTL2 -0.800000E-01 12.0110 0 + 9142 MEMB 17 POPC H11A HAL2 0.900000E-01 1.00800 0 + 9143 MEMB 17 POPC H11B HAL2 0.900000E-01 1.00800 0 + 9144 MEMB 17 POPC P PL 1.50000 30.9740 0 + 9145 MEMB 17 POPC O13 O2L -0.780000 15.9994 0 + 9146 MEMB 17 POPC O14 O2L -0.780000 15.9994 0 + 9147 MEMB 17 POPC O12 OSLP -0.570000 15.9994 0 + 9148 MEMB 17 POPC O11 OSLP -0.570000 15.9994 0 + 9149 MEMB 17 POPC C1 CTL2 -0.800000E-01 12.0110 0 + 9150 MEMB 17 POPC HA HAL2 0.900000E-01 1.00800 0 + 9151 MEMB 17 POPC HB HAL2 0.900000E-01 1.00800 0 + 9152 MEMB 17 POPC C2 CTL1 0.170000 12.0110 0 + 9153 MEMB 17 POPC HS HAL1 0.900000E-01 1.00800 0 + 9154 MEMB 17 POPC O21 OSL -0.490000 15.9994 0 + 9155 MEMB 17 POPC C21 CL 0.900000 12.0110 0 + 9156 MEMB 17 POPC O22 OBL -0.630000 15.9994 0 + 9157 MEMB 17 POPC C22 CTL2 -0.220000 12.0110 0 + 9158 MEMB 17 POPC H2R HAL2 0.900000E-01 1.00800 0 + 9159 MEMB 17 POPC H2S HAL2 0.900000E-01 1.00800 0 + 9160 MEMB 17 POPC C3 CTL2 0.800000E-01 12.0110 0 + 9161 MEMB 17 POPC HX HAL2 0.900000E-01 1.00800 0 + 9162 MEMB 17 POPC HY HAL2 0.900000E-01 1.00800 0 + 9163 MEMB 17 POPC O31 OSL -0.490000 15.9994 0 + 9164 MEMB 17 POPC C31 CL 0.900000 12.0110 0 + 9165 MEMB 17 POPC O32 OBL -0.630000 15.9994 0 + 9166 MEMB 17 POPC C32 CTL2 -0.220000 12.0110 0 + 9167 MEMB 17 POPC H2X HAL2 0.900000E-01 1.00800 0 + 9168 MEMB 17 POPC H2Y HAL2 0.900000E-01 1.00800 0 + 9169 MEMB 17 POPC C23 CTL2 -0.180000 12.0110 0 + 9170 MEMB 17 POPC H3R HAL2 0.900000E-01 1.00800 0 + 9171 MEMB 17 POPC H3S HAL2 0.900000E-01 1.00800 0 + 9172 MEMB 17 POPC C24 CTL2 -0.180000 12.0110 0 + 9173 MEMB 17 POPC H4R HAL2 0.900000E-01 1.00800 0 + 9174 MEMB 17 POPC H4S HAL2 0.900000E-01 1.00800 0 + 9175 MEMB 17 POPC C25 CTL2 -0.180000 12.0110 0 + 9176 MEMB 17 POPC H5R HAL2 0.900000E-01 1.00800 0 + 9177 MEMB 17 POPC H5S HAL2 0.900000E-01 1.00800 0 + 9178 MEMB 17 POPC C26 CTL2 -0.180000 12.0110 0 + 9179 MEMB 17 POPC H6R HAL2 0.900000E-01 1.00800 0 + 9180 MEMB 17 POPC H6S HAL2 0.900000E-01 1.00800 0 + 9181 MEMB 17 POPC C27 CTL2 -0.180000 12.0110 0 + 9182 MEMB 17 POPC H7R HAL2 0.900000E-01 1.00800 0 + 9183 MEMB 17 POPC H7S HAL2 0.900000E-01 1.00800 0 + 9184 MEMB 17 POPC C28 CTL2 -0.180000 12.0110 0 + 9185 MEMB 17 POPC H8R HAL2 0.900000E-01 1.00800 0 + 9186 MEMB 17 POPC H8S HAL2 0.900000E-01 1.00800 0 + 9187 MEMB 17 POPC C29 CEL1 -0.150000 12.0110 0 + 9188 MEMB 17 POPC H91 HEL1 0.150000 1.00800 0 + 9189 MEMB 17 POPC C210 CEL1 -0.150000 12.0110 0 + 9190 MEMB 17 POPC H101 HEL1 0.150000 1.00800 0 + 9191 MEMB 17 POPC C211 CTL2 -0.180000 12.0110 0 + 9192 MEMB 17 POPC H11R HAL2 0.900000E-01 1.00800 0 + 9193 MEMB 17 POPC H11S HAL2 0.900000E-01 1.00800 0 + 9194 MEMB 17 POPC C212 CTL2 -0.180000 12.0110 0 + 9195 MEMB 17 POPC H12R HAL2 0.900000E-01 1.00800 0 + 9196 MEMB 17 POPC H12S HAL2 0.900000E-01 1.00800 0 + 9197 MEMB 17 POPC C213 CTL2 -0.180000 12.0110 0 + 9198 MEMB 17 POPC H13R HAL2 0.900000E-01 1.00800 0 + 9199 MEMB 17 POPC H13S HAL2 0.900000E-01 1.00800 0 + 9200 MEMB 17 POPC C214 CTL2 -0.180000 12.0110 0 + 9201 MEMB 17 POPC H14R HAL2 0.900000E-01 1.00800 0 + 9202 MEMB 17 POPC H14S HAL2 0.900000E-01 1.00800 0 + 9203 MEMB 17 POPC C215 CTL2 -0.180000 12.0110 0 + 9204 MEMB 17 POPC H15R HAL2 0.900000E-01 1.00800 0 + 9205 MEMB 17 POPC H15S HAL2 0.900000E-01 1.00800 0 + 9206 MEMB 17 POPC C216 CTL2 -0.180000 12.0110 0 + 9207 MEMB 17 POPC H16R HAL2 0.900000E-01 1.00800 0 + 9208 MEMB 17 POPC H16S HAL2 0.900000E-01 1.00800 0 + 9209 MEMB 17 POPC C217 CTL2 -0.180000 12.0110 0 + 9210 MEMB 17 POPC H17R HAL2 0.900000E-01 1.00800 0 + 9211 MEMB 17 POPC H17S HAL2 0.900000E-01 1.00800 0 + 9212 MEMB 17 POPC C218 CTL3 -0.270000 12.0110 0 + 9213 MEMB 17 POPC H18R HAL3 0.900000E-01 1.00800 0 + 9214 MEMB 17 POPC H18S HAL3 0.900000E-01 1.00800 0 + 9215 MEMB 17 POPC H18T HAL3 0.900000E-01 1.00800 0 + 9216 MEMB 17 POPC C33 CTL2 -0.180000 12.0110 0 + 9217 MEMB 17 POPC H3X HAL2 0.900000E-01 1.00800 0 + 9218 MEMB 17 POPC H3Y HAL2 0.900000E-01 1.00800 0 + 9219 MEMB 17 POPC C34 CTL2 -0.180000 12.0110 0 + 9220 MEMB 17 POPC H4X HAL2 0.900000E-01 1.00800 0 + 9221 MEMB 17 POPC H4Y HAL2 0.900000E-01 1.00800 0 + 9222 MEMB 17 POPC C35 CTL2 -0.180000 12.0110 0 + 9223 MEMB 17 POPC H5X HAL2 0.900000E-01 1.00800 0 + 9224 MEMB 17 POPC H5Y HAL2 0.900000E-01 1.00800 0 + 9225 MEMB 17 POPC C36 CTL2 -0.180000 12.0110 0 + 9226 MEMB 17 POPC H6X HAL2 0.900000E-01 1.00800 0 + 9227 MEMB 17 POPC H6Y HAL2 0.900000E-01 1.00800 0 + 9228 MEMB 17 POPC C37 CTL2 -0.180000 12.0110 0 + 9229 MEMB 17 POPC H7X HAL2 0.900000E-01 1.00800 0 + 9230 MEMB 17 POPC H7Y HAL2 0.900000E-01 1.00800 0 + 9231 MEMB 17 POPC C38 CTL2 -0.180000 12.0110 0 + 9232 MEMB 17 POPC H8X HAL2 0.900000E-01 1.00800 0 + 9233 MEMB 17 POPC H8Y HAL2 0.900000E-01 1.00800 0 + 9234 MEMB 17 POPC C39 CTL2 -0.180000 12.0110 0 + 9235 MEMB 17 POPC H9X HAL2 0.900000E-01 1.00800 0 + 9236 MEMB 17 POPC H9Y HAL2 0.900000E-01 1.00800 0 + 9237 MEMB 17 POPC C310 CTL2 -0.180000 12.0110 0 + 9238 MEMB 17 POPC H10X HAL2 0.900000E-01 1.00800 0 + 9239 MEMB 17 POPC H10Y HAL2 0.900000E-01 1.00800 0 + 9240 MEMB 17 POPC C311 CTL2 -0.180000 12.0110 0 + 9241 MEMB 17 POPC H11X HAL2 0.900000E-01 1.00800 0 + 9242 MEMB 17 POPC H11Y HAL2 0.900000E-01 1.00800 0 + 9243 MEMB 17 POPC C312 CTL2 -0.180000 12.0110 0 + 9244 MEMB 17 POPC H12X HAL2 0.900000E-01 1.00800 0 + 9245 MEMB 17 POPC H12Y HAL2 0.900000E-01 1.00800 0 + 9246 MEMB 17 POPC C313 CTL2 -0.180000 12.0110 0 + 9247 MEMB 17 POPC H13X HAL2 0.900000E-01 1.00800 0 + 9248 MEMB 17 POPC H13Y HAL2 0.900000E-01 1.00800 0 + 9249 MEMB 17 POPC C314 CTL2 -0.180000 12.0110 0 + 9250 MEMB 17 POPC H14X HAL2 0.900000E-01 1.00800 0 + 9251 MEMB 17 POPC H14Y HAL2 0.900000E-01 1.00800 0 + 9252 MEMB 17 POPC C315 CTL2 -0.180000 12.0110 0 + 9253 MEMB 17 POPC H15X HAL2 0.900000E-01 1.00800 0 + 9254 MEMB 17 POPC H15Y HAL2 0.900000E-01 1.00800 0 + 9255 MEMB 17 POPC C316 CTL3 -0.270000 12.0110 0 + 9256 MEMB 17 POPC H16X HAL3 0.900000E-01 1.00800 0 + 9257 MEMB 17 POPC H16Y HAL3 0.900000E-01 1.00800 0 + 9258 MEMB 17 POPC H16Z HAL3 0.900000E-01 1.00800 0 + 9259 MEMB 18 POPC N NTL -0.600000 14.0070 0 + 9260 MEMB 18 POPC C12 CTL2 -0.100000 12.0110 0 + 9261 MEMB 18 POPC H12A HL 0.250000 1.00800 0 + 9262 MEMB 18 POPC H12B HL 0.250000 1.00800 0 + 9263 MEMB 18 POPC C13 CTL5 -0.350000 12.0110 0 + 9264 MEMB 18 POPC H13A HL 0.250000 1.00800 0 + 9265 MEMB 18 POPC H13B HL 0.250000 1.00800 0 + 9266 MEMB 18 POPC H13C HL 0.250000 1.00800 0 + 9267 MEMB 18 POPC C14 CTL5 -0.350000 12.0110 0 + 9268 MEMB 18 POPC H14A HL 0.250000 1.00800 0 + 9269 MEMB 18 POPC H14B HL 0.250000 1.00800 0 + 9270 MEMB 18 POPC H14C HL 0.250000 1.00800 0 + 9271 MEMB 18 POPC C15 CTL5 -0.350000 12.0110 0 + 9272 MEMB 18 POPC H15A HL 0.250000 1.00800 0 + 9273 MEMB 18 POPC H15B HL 0.250000 1.00800 0 + 9274 MEMB 18 POPC H15C HL 0.250000 1.00800 0 + 9275 MEMB 18 POPC C11 CTL2 -0.800000E-01 12.0110 0 + 9276 MEMB 18 POPC H11A HAL2 0.900000E-01 1.00800 0 + 9277 MEMB 18 POPC H11B HAL2 0.900000E-01 1.00800 0 + 9278 MEMB 18 POPC P PL 1.50000 30.9740 0 + 9279 MEMB 18 POPC O13 O2L -0.780000 15.9994 0 + 9280 MEMB 18 POPC O14 O2L -0.780000 15.9994 0 + 9281 MEMB 18 POPC O12 OSLP -0.570000 15.9994 0 + 9282 MEMB 18 POPC O11 OSLP -0.570000 15.9994 0 + 9283 MEMB 18 POPC C1 CTL2 -0.800000E-01 12.0110 0 + 9284 MEMB 18 POPC HA HAL2 0.900000E-01 1.00800 0 + 9285 MEMB 18 POPC HB HAL2 0.900000E-01 1.00800 0 + 9286 MEMB 18 POPC C2 CTL1 0.170000 12.0110 0 + 9287 MEMB 18 POPC HS HAL1 0.900000E-01 1.00800 0 + 9288 MEMB 18 POPC O21 OSL -0.490000 15.9994 0 + 9289 MEMB 18 POPC C21 CL 0.900000 12.0110 0 + 9290 MEMB 18 POPC O22 OBL -0.630000 15.9994 0 + 9291 MEMB 18 POPC C22 CTL2 -0.220000 12.0110 0 + 9292 MEMB 18 POPC H2R HAL2 0.900000E-01 1.00800 0 + 9293 MEMB 18 POPC H2S HAL2 0.900000E-01 1.00800 0 + 9294 MEMB 18 POPC C3 CTL2 0.800000E-01 12.0110 0 + 9295 MEMB 18 POPC HX HAL2 0.900000E-01 1.00800 0 + 9296 MEMB 18 POPC HY HAL2 0.900000E-01 1.00800 0 + 9297 MEMB 18 POPC O31 OSL -0.490000 15.9994 0 + 9298 MEMB 18 POPC C31 CL 0.900000 12.0110 0 + 9299 MEMB 18 POPC O32 OBL -0.630000 15.9994 0 + 9300 MEMB 18 POPC C32 CTL2 -0.220000 12.0110 0 + 9301 MEMB 18 POPC H2X HAL2 0.900000E-01 1.00800 0 + 9302 MEMB 18 POPC H2Y HAL2 0.900000E-01 1.00800 0 + 9303 MEMB 18 POPC C23 CTL2 -0.180000 12.0110 0 + 9304 MEMB 18 POPC H3R HAL2 0.900000E-01 1.00800 0 + 9305 MEMB 18 POPC H3S HAL2 0.900000E-01 1.00800 0 + 9306 MEMB 18 POPC C24 CTL2 -0.180000 12.0110 0 + 9307 MEMB 18 POPC H4R HAL2 0.900000E-01 1.00800 0 + 9308 MEMB 18 POPC H4S HAL2 0.900000E-01 1.00800 0 + 9309 MEMB 18 POPC C25 CTL2 -0.180000 12.0110 0 + 9310 MEMB 18 POPC H5R HAL2 0.900000E-01 1.00800 0 + 9311 MEMB 18 POPC H5S HAL2 0.900000E-01 1.00800 0 + 9312 MEMB 18 POPC C26 CTL2 -0.180000 12.0110 0 + 9313 MEMB 18 POPC H6R HAL2 0.900000E-01 1.00800 0 + 9314 MEMB 18 POPC H6S HAL2 0.900000E-01 1.00800 0 + 9315 MEMB 18 POPC C27 CTL2 -0.180000 12.0110 0 + 9316 MEMB 18 POPC H7R HAL2 0.900000E-01 1.00800 0 + 9317 MEMB 18 POPC H7S HAL2 0.900000E-01 1.00800 0 + 9318 MEMB 18 POPC C28 CTL2 -0.180000 12.0110 0 + 9319 MEMB 18 POPC H8R HAL2 0.900000E-01 1.00800 0 + 9320 MEMB 18 POPC H8S HAL2 0.900000E-01 1.00800 0 + 9321 MEMB 18 POPC C29 CEL1 -0.150000 12.0110 0 + 9322 MEMB 18 POPC H91 HEL1 0.150000 1.00800 0 + 9323 MEMB 18 POPC C210 CEL1 -0.150000 12.0110 0 + 9324 MEMB 18 POPC H101 HEL1 0.150000 1.00800 0 + 9325 MEMB 18 POPC C211 CTL2 -0.180000 12.0110 0 + 9326 MEMB 18 POPC H11R HAL2 0.900000E-01 1.00800 0 + 9327 MEMB 18 POPC H11S HAL2 0.900000E-01 1.00800 0 + 9328 MEMB 18 POPC C212 CTL2 -0.180000 12.0110 0 + 9329 MEMB 18 POPC H12R HAL2 0.900000E-01 1.00800 0 + 9330 MEMB 18 POPC H12S HAL2 0.900000E-01 1.00800 0 + 9331 MEMB 18 POPC C213 CTL2 -0.180000 12.0110 0 + 9332 MEMB 18 POPC H13R HAL2 0.900000E-01 1.00800 0 + 9333 MEMB 18 POPC H13S HAL2 0.900000E-01 1.00800 0 + 9334 MEMB 18 POPC C214 CTL2 -0.180000 12.0110 0 + 9335 MEMB 18 POPC H14R HAL2 0.900000E-01 1.00800 0 + 9336 MEMB 18 POPC H14S HAL2 0.900000E-01 1.00800 0 + 9337 MEMB 18 POPC C215 CTL2 -0.180000 12.0110 0 + 9338 MEMB 18 POPC H15R HAL2 0.900000E-01 1.00800 0 + 9339 MEMB 18 POPC H15S HAL2 0.900000E-01 1.00800 0 + 9340 MEMB 18 POPC C216 CTL2 -0.180000 12.0110 0 + 9341 MEMB 18 POPC H16R HAL2 0.900000E-01 1.00800 0 + 9342 MEMB 18 POPC H16S HAL2 0.900000E-01 1.00800 0 + 9343 MEMB 18 POPC C217 CTL2 -0.180000 12.0110 0 + 9344 MEMB 18 POPC H17R HAL2 0.900000E-01 1.00800 0 + 9345 MEMB 18 POPC H17S HAL2 0.900000E-01 1.00800 0 + 9346 MEMB 18 POPC C218 CTL3 -0.270000 12.0110 0 + 9347 MEMB 18 POPC H18R HAL3 0.900000E-01 1.00800 0 + 9348 MEMB 18 POPC H18S HAL3 0.900000E-01 1.00800 0 + 9349 MEMB 18 POPC H18T HAL3 0.900000E-01 1.00800 0 + 9350 MEMB 18 POPC C33 CTL2 -0.180000 12.0110 0 + 9351 MEMB 18 POPC H3X HAL2 0.900000E-01 1.00800 0 + 9352 MEMB 18 POPC H3Y HAL2 0.900000E-01 1.00800 0 + 9353 MEMB 18 POPC C34 CTL2 -0.180000 12.0110 0 + 9354 MEMB 18 POPC H4X HAL2 0.900000E-01 1.00800 0 + 9355 MEMB 18 POPC H4Y HAL2 0.900000E-01 1.00800 0 + 9356 MEMB 18 POPC C35 CTL2 -0.180000 12.0110 0 + 9357 MEMB 18 POPC H5X HAL2 0.900000E-01 1.00800 0 + 9358 MEMB 18 POPC H5Y HAL2 0.900000E-01 1.00800 0 + 9359 MEMB 18 POPC C36 CTL2 -0.180000 12.0110 0 + 9360 MEMB 18 POPC H6X HAL2 0.900000E-01 1.00800 0 + 9361 MEMB 18 POPC H6Y HAL2 0.900000E-01 1.00800 0 + 9362 MEMB 18 POPC C37 CTL2 -0.180000 12.0110 0 + 9363 MEMB 18 POPC H7X HAL2 0.900000E-01 1.00800 0 + 9364 MEMB 18 POPC H7Y HAL2 0.900000E-01 1.00800 0 + 9365 MEMB 18 POPC C38 CTL2 -0.180000 12.0110 0 + 9366 MEMB 18 POPC H8X HAL2 0.900000E-01 1.00800 0 + 9367 MEMB 18 POPC H8Y HAL2 0.900000E-01 1.00800 0 + 9368 MEMB 18 POPC C39 CTL2 -0.180000 12.0110 0 + 9369 MEMB 18 POPC H9X HAL2 0.900000E-01 1.00800 0 + 9370 MEMB 18 POPC H9Y HAL2 0.900000E-01 1.00800 0 + 9371 MEMB 18 POPC C310 CTL2 -0.180000 12.0110 0 + 9372 MEMB 18 POPC H10X HAL2 0.900000E-01 1.00800 0 + 9373 MEMB 18 POPC H10Y HAL2 0.900000E-01 1.00800 0 + 9374 MEMB 18 POPC C311 CTL2 -0.180000 12.0110 0 + 9375 MEMB 18 POPC H11X HAL2 0.900000E-01 1.00800 0 + 9376 MEMB 18 POPC H11Y HAL2 0.900000E-01 1.00800 0 + 9377 MEMB 18 POPC C312 CTL2 -0.180000 12.0110 0 + 9378 MEMB 18 POPC H12X HAL2 0.900000E-01 1.00800 0 + 9379 MEMB 18 POPC H12Y HAL2 0.900000E-01 1.00800 0 + 9380 MEMB 18 POPC C313 CTL2 -0.180000 12.0110 0 + 9381 MEMB 18 POPC H13X HAL2 0.900000E-01 1.00800 0 + 9382 MEMB 18 POPC H13Y HAL2 0.900000E-01 1.00800 0 + 9383 MEMB 18 POPC C314 CTL2 -0.180000 12.0110 0 + 9384 MEMB 18 POPC H14X HAL2 0.900000E-01 1.00800 0 + 9385 MEMB 18 POPC H14Y HAL2 0.900000E-01 1.00800 0 + 9386 MEMB 18 POPC C315 CTL2 -0.180000 12.0110 0 + 9387 MEMB 18 POPC H15X HAL2 0.900000E-01 1.00800 0 + 9388 MEMB 18 POPC H15Y HAL2 0.900000E-01 1.00800 0 + 9389 MEMB 18 POPC C316 CTL3 -0.270000 12.0110 0 + 9390 MEMB 18 POPC H16X HAL3 0.900000E-01 1.00800 0 + 9391 MEMB 18 POPC H16Y HAL3 0.900000E-01 1.00800 0 + 9392 MEMB 18 POPC H16Z HAL3 0.900000E-01 1.00800 0 + 9393 MEMB 19 POPC N NTL -0.600000 14.0070 0 + 9394 MEMB 19 POPC C12 CTL2 -0.100000 12.0110 0 + 9395 MEMB 19 POPC H12A HL 0.250000 1.00800 0 + 9396 MEMB 19 POPC H12B HL 0.250000 1.00800 0 + 9397 MEMB 19 POPC C13 CTL5 -0.350000 12.0110 0 + 9398 MEMB 19 POPC H13A HL 0.250000 1.00800 0 + 9399 MEMB 19 POPC H13B HL 0.250000 1.00800 0 + 9400 MEMB 19 POPC H13C HL 0.250000 1.00800 0 + 9401 MEMB 19 POPC C14 CTL5 -0.350000 12.0110 0 + 9402 MEMB 19 POPC H14A HL 0.250000 1.00800 0 + 9403 MEMB 19 POPC H14B HL 0.250000 1.00800 0 + 9404 MEMB 19 POPC H14C HL 0.250000 1.00800 0 + 9405 MEMB 19 POPC C15 CTL5 -0.350000 12.0110 0 + 9406 MEMB 19 POPC H15A HL 0.250000 1.00800 0 + 9407 MEMB 19 POPC H15B HL 0.250000 1.00800 0 + 9408 MEMB 19 POPC H15C HL 0.250000 1.00800 0 + 9409 MEMB 19 POPC C11 CTL2 -0.800000E-01 12.0110 0 + 9410 MEMB 19 POPC H11A HAL2 0.900000E-01 1.00800 0 + 9411 MEMB 19 POPC H11B HAL2 0.900000E-01 1.00800 0 + 9412 MEMB 19 POPC P PL 1.50000 30.9740 0 + 9413 MEMB 19 POPC O13 O2L -0.780000 15.9994 0 + 9414 MEMB 19 POPC O14 O2L -0.780000 15.9994 0 + 9415 MEMB 19 POPC O12 OSLP -0.570000 15.9994 0 + 9416 MEMB 19 POPC O11 OSLP -0.570000 15.9994 0 + 9417 MEMB 19 POPC C1 CTL2 -0.800000E-01 12.0110 0 + 9418 MEMB 19 POPC HA HAL2 0.900000E-01 1.00800 0 + 9419 MEMB 19 POPC HB HAL2 0.900000E-01 1.00800 0 + 9420 MEMB 19 POPC C2 CTL1 0.170000 12.0110 0 + 9421 MEMB 19 POPC HS HAL1 0.900000E-01 1.00800 0 + 9422 MEMB 19 POPC O21 OSL -0.490000 15.9994 0 + 9423 MEMB 19 POPC C21 CL 0.900000 12.0110 0 + 9424 MEMB 19 POPC O22 OBL -0.630000 15.9994 0 + 9425 MEMB 19 POPC C22 CTL2 -0.220000 12.0110 0 + 9426 MEMB 19 POPC H2R HAL2 0.900000E-01 1.00800 0 + 9427 MEMB 19 POPC H2S HAL2 0.900000E-01 1.00800 0 + 9428 MEMB 19 POPC C3 CTL2 0.800000E-01 12.0110 0 + 9429 MEMB 19 POPC HX HAL2 0.900000E-01 1.00800 0 + 9430 MEMB 19 POPC HY HAL2 0.900000E-01 1.00800 0 + 9431 MEMB 19 POPC O31 OSL -0.490000 15.9994 0 + 9432 MEMB 19 POPC C31 CL 0.900000 12.0110 0 + 9433 MEMB 19 POPC O32 OBL -0.630000 15.9994 0 + 9434 MEMB 19 POPC C32 CTL2 -0.220000 12.0110 0 + 9435 MEMB 19 POPC H2X HAL2 0.900000E-01 1.00800 0 + 9436 MEMB 19 POPC H2Y HAL2 0.900000E-01 1.00800 0 + 9437 MEMB 19 POPC C23 CTL2 -0.180000 12.0110 0 + 9438 MEMB 19 POPC H3R HAL2 0.900000E-01 1.00800 0 + 9439 MEMB 19 POPC H3S HAL2 0.900000E-01 1.00800 0 + 9440 MEMB 19 POPC C24 CTL2 -0.180000 12.0110 0 + 9441 MEMB 19 POPC H4R HAL2 0.900000E-01 1.00800 0 + 9442 MEMB 19 POPC H4S HAL2 0.900000E-01 1.00800 0 + 9443 MEMB 19 POPC C25 CTL2 -0.180000 12.0110 0 + 9444 MEMB 19 POPC H5R HAL2 0.900000E-01 1.00800 0 + 9445 MEMB 19 POPC H5S HAL2 0.900000E-01 1.00800 0 + 9446 MEMB 19 POPC C26 CTL2 -0.180000 12.0110 0 + 9447 MEMB 19 POPC H6R HAL2 0.900000E-01 1.00800 0 + 9448 MEMB 19 POPC H6S HAL2 0.900000E-01 1.00800 0 + 9449 MEMB 19 POPC C27 CTL2 -0.180000 12.0110 0 + 9450 MEMB 19 POPC H7R HAL2 0.900000E-01 1.00800 0 + 9451 MEMB 19 POPC H7S HAL2 0.900000E-01 1.00800 0 + 9452 MEMB 19 POPC C28 CTL2 -0.180000 12.0110 0 + 9453 MEMB 19 POPC H8R HAL2 0.900000E-01 1.00800 0 + 9454 MEMB 19 POPC H8S HAL2 0.900000E-01 1.00800 0 + 9455 MEMB 19 POPC C29 CEL1 -0.150000 12.0110 0 + 9456 MEMB 19 POPC H91 HEL1 0.150000 1.00800 0 + 9457 MEMB 19 POPC C210 CEL1 -0.150000 12.0110 0 + 9458 MEMB 19 POPC H101 HEL1 0.150000 1.00800 0 + 9459 MEMB 19 POPC C211 CTL2 -0.180000 12.0110 0 + 9460 MEMB 19 POPC H11R HAL2 0.900000E-01 1.00800 0 + 9461 MEMB 19 POPC H11S HAL2 0.900000E-01 1.00800 0 + 9462 MEMB 19 POPC C212 CTL2 -0.180000 12.0110 0 + 9463 MEMB 19 POPC H12R HAL2 0.900000E-01 1.00800 0 + 9464 MEMB 19 POPC H12S HAL2 0.900000E-01 1.00800 0 + 9465 MEMB 19 POPC C213 CTL2 -0.180000 12.0110 0 + 9466 MEMB 19 POPC H13R HAL2 0.900000E-01 1.00800 0 + 9467 MEMB 19 POPC H13S HAL2 0.900000E-01 1.00800 0 + 9468 MEMB 19 POPC C214 CTL2 -0.180000 12.0110 0 + 9469 MEMB 19 POPC H14R HAL2 0.900000E-01 1.00800 0 + 9470 MEMB 19 POPC H14S HAL2 0.900000E-01 1.00800 0 + 9471 MEMB 19 POPC C215 CTL2 -0.180000 12.0110 0 + 9472 MEMB 19 POPC H15R HAL2 0.900000E-01 1.00800 0 + 9473 MEMB 19 POPC H15S HAL2 0.900000E-01 1.00800 0 + 9474 MEMB 19 POPC C216 CTL2 -0.180000 12.0110 0 + 9475 MEMB 19 POPC H16R HAL2 0.900000E-01 1.00800 0 + 9476 MEMB 19 POPC H16S HAL2 0.900000E-01 1.00800 0 + 9477 MEMB 19 POPC C217 CTL2 -0.180000 12.0110 0 + 9478 MEMB 19 POPC H17R HAL2 0.900000E-01 1.00800 0 + 9479 MEMB 19 POPC H17S HAL2 0.900000E-01 1.00800 0 + 9480 MEMB 19 POPC C218 CTL3 -0.270000 12.0110 0 + 9481 MEMB 19 POPC H18R HAL3 0.900000E-01 1.00800 0 + 9482 MEMB 19 POPC H18S HAL3 0.900000E-01 1.00800 0 + 9483 MEMB 19 POPC H18T HAL3 0.900000E-01 1.00800 0 + 9484 MEMB 19 POPC C33 CTL2 -0.180000 12.0110 0 + 9485 MEMB 19 POPC H3X HAL2 0.900000E-01 1.00800 0 + 9486 MEMB 19 POPC H3Y HAL2 0.900000E-01 1.00800 0 + 9487 MEMB 19 POPC C34 CTL2 -0.180000 12.0110 0 + 9488 MEMB 19 POPC H4X HAL2 0.900000E-01 1.00800 0 + 9489 MEMB 19 POPC H4Y HAL2 0.900000E-01 1.00800 0 + 9490 MEMB 19 POPC C35 CTL2 -0.180000 12.0110 0 + 9491 MEMB 19 POPC H5X HAL2 0.900000E-01 1.00800 0 + 9492 MEMB 19 POPC H5Y HAL2 0.900000E-01 1.00800 0 + 9493 MEMB 19 POPC C36 CTL2 -0.180000 12.0110 0 + 9494 MEMB 19 POPC H6X HAL2 0.900000E-01 1.00800 0 + 9495 MEMB 19 POPC H6Y HAL2 0.900000E-01 1.00800 0 + 9496 MEMB 19 POPC C37 CTL2 -0.180000 12.0110 0 + 9497 MEMB 19 POPC H7X HAL2 0.900000E-01 1.00800 0 + 9498 MEMB 19 POPC H7Y HAL2 0.900000E-01 1.00800 0 + 9499 MEMB 19 POPC C38 CTL2 -0.180000 12.0110 0 + 9500 MEMB 19 POPC H8X HAL2 0.900000E-01 1.00800 0 + 9501 MEMB 19 POPC H8Y HAL2 0.900000E-01 1.00800 0 + 9502 MEMB 19 POPC C39 CTL2 -0.180000 12.0110 0 + 9503 MEMB 19 POPC H9X HAL2 0.900000E-01 1.00800 0 + 9504 MEMB 19 POPC H9Y HAL2 0.900000E-01 1.00800 0 + 9505 MEMB 19 POPC C310 CTL2 -0.180000 12.0110 0 + 9506 MEMB 19 POPC H10X HAL2 0.900000E-01 1.00800 0 + 9507 MEMB 19 POPC H10Y HAL2 0.900000E-01 1.00800 0 + 9508 MEMB 19 POPC C311 CTL2 -0.180000 12.0110 0 + 9509 MEMB 19 POPC H11X HAL2 0.900000E-01 1.00800 0 + 9510 MEMB 19 POPC H11Y HAL2 0.900000E-01 1.00800 0 + 9511 MEMB 19 POPC C312 CTL2 -0.180000 12.0110 0 + 9512 MEMB 19 POPC H12X HAL2 0.900000E-01 1.00800 0 + 9513 MEMB 19 POPC H12Y HAL2 0.900000E-01 1.00800 0 + 9514 MEMB 19 POPC C313 CTL2 -0.180000 12.0110 0 + 9515 MEMB 19 POPC H13X HAL2 0.900000E-01 1.00800 0 + 9516 MEMB 19 POPC H13Y HAL2 0.900000E-01 1.00800 0 + 9517 MEMB 19 POPC C314 CTL2 -0.180000 12.0110 0 + 9518 MEMB 19 POPC H14X HAL2 0.900000E-01 1.00800 0 + 9519 MEMB 19 POPC H14Y HAL2 0.900000E-01 1.00800 0 + 9520 MEMB 19 POPC C315 CTL2 -0.180000 12.0110 0 + 9521 MEMB 19 POPC H15X HAL2 0.900000E-01 1.00800 0 + 9522 MEMB 19 POPC H15Y HAL2 0.900000E-01 1.00800 0 + 9523 MEMB 19 POPC C316 CTL3 -0.270000 12.0110 0 + 9524 MEMB 19 POPC H16X HAL3 0.900000E-01 1.00800 0 + 9525 MEMB 19 POPC H16Y HAL3 0.900000E-01 1.00800 0 + 9526 MEMB 19 POPC H16Z HAL3 0.900000E-01 1.00800 0 + 9527 MEMB 20 POPC N NTL -0.600000 14.0070 0 + 9528 MEMB 20 POPC C12 CTL2 -0.100000 12.0110 0 + 9529 MEMB 20 POPC H12A HL 0.250000 1.00800 0 + 9530 MEMB 20 POPC H12B HL 0.250000 1.00800 0 + 9531 MEMB 20 POPC C13 CTL5 -0.350000 12.0110 0 + 9532 MEMB 20 POPC H13A HL 0.250000 1.00800 0 + 9533 MEMB 20 POPC H13B HL 0.250000 1.00800 0 + 9534 MEMB 20 POPC H13C HL 0.250000 1.00800 0 + 9535 MEMB 20 POPC C14 CTL5 -0.350000 12.0110 0 + 9536 MEMB 20 POPC H14A HL 0.250000 1.00800 0 + 9537 MEMB 20 POPC H14B HL 0.250000 1.00800 0 + 9538 MEMB 20 POPC H14C HL 0.250000 1.00800 0 + 9539 MEMB 20 POPC C15 CTL5 -0.350000 12.0110 0 + 9540 MEMB 20 POPC H15A HL 0.250000 1.00800 0 + 9541 MEMB 20 POPC H15B HL 0.250000 1.00800 0 + 9542 MEMB 20 POPC H15C HL 0.250000 1.00800 0 + 9543 MEMB 20 POPC C11 CTL2 -0.800000E-01 12.0110 0 + 9544 MEMB 20 POPC H11A HAL2 0.900000E-01 1.00800 0 + 9545 MEMB 20 POPC H11B HAL2 0.900000E-01 1.00800 0 + 9546 MEMB 20 POPC P PL 1.50000 30.9740 0 + 9547 MEMB 20 POPC O13 O2L -0.780000 15.9994 0 + 9548 MEMB 20 POPC O14 O2L -0.780000 15.9994 0 + 9549 MEMB 20 POPC O12 OSLP -0.570000 15.9994 0 + 9550 MEMB 20 POPC O11 OSLP -0.570000 15.9994 0 + 9551 MEMB 20 POPC C1 CTL2 -0.800000E-01 12.0110 0 + 9552 MEMB 20 POPC HA HAL2 0.900000E-01 1.00800 0 + 9553 MEMB 20 POPC HB HAL2 0.900000E-01 1.00800 0 + 9554 MEMB 20 POPC C2 CTL1 0.170000 12.0110 0 + 9555 MEMB 20 POPC HS HAL1 0.900000E-01 1.00800 0 + 9556 MEMB 20 POPC O21 OSL -0.490000 15.9994 0 + 9557 MEMB 20 POPC C21 CL 0.900000 12.0110 0 + 9558 MEMB 20 POPC O22 OBL -0.630000 15.9994 0 + 9559 MEMB 20 POPC C22 CTL2 -0.220000 12.0110 0 + 9560 MEMB 20 POPC H2R HAL2 0.900000E-01 1.00800 0 + 9561 MEMB 20 POPC H2S HAL2 0.900000E-01 1.00800 0 + 9562 MEMB 20 POPC C3 CTL2 0.800000E-01 12.0110 0 + 9563 MEMB 20 POPC HX HAL2 0.900000E-01 1.00800 0 + 9564 MEMB 20 POPC HY HAL2 0.900000E-01 1.00800 0 + 9565 MEMB 20 POPC O31 OSL -0.490000 15.9994 0 + 9566 MEMB 20 POPC C31 CL 0.900000 12.0110 0 + 9567 MEMB 20 POPC O32 OBL -0.630000 15.9994 0 + 9568 MEMB 20 POPC C32 CTL2 -0.220000 12.0110 0 + 9569 MEMB 20 POPC H2X HAL2 0.900000E-01 1.00800 0 + 9570 MEMB 20 POPC H2Y HAL2 0.900000E-01 1.00800 0 + 9571 MEMB 20 POPC C23 CTL2 -0.180000 12.0110 0 + 9572 MEMB 20 POPC H3R HAL2 0.900000E-01 1.00800 0 + 9573 MEMB 20 POPC H3S HAL2 0.900000E-01 1.00800 0 + 9574 MEMB 20 POPC C24 CTL2 -0.180000 12.0110 0 + 9575 MEMB 20 POPC H4R HAL2 0.900000E-01 1.00800 0 + 9576 MEMB 20 POPC H4S HAL2 0.900000E-01 1.00800 0 + 9577 MEMB 20 POPC C25 CTL2 -0.180000 12.0110 0 + 9578 MEMB 20 POPC H5R HAL2 0.900000E-01 1.00800 0 + 9579 MEMB 20 POPC H5S HAL2 0.900000E-01 1.00800 0 + 9580 MEMB 20 POPC C26 CTL2 -0.180000 12.0110 0 + 9581 MEMB 20 POPC H6R HAL2 0.900000E-01 1.00800 0 + 9582 MEMB 20 POPC H6S HAL2 0.900000E-01 1.00800 0 + 9583 MEMB 20 POPC C27 CTL2 -0.180000 12.0110 0 + 9584 MEMB 20 POPC H7R HAL2 0.900000E-01 1.00800 0 + 9585 MEMB 20 POPC H7S HAL2 0.900000E-01 1.00800 0 + 9586 MEMB 20 POPC C28 CTL2 -0.180000 12.0110 0 + 9587 MEMB 20 POPC H8R HAL2 0.900000E-01 1.00800 0 + 9588 MEMB 20 POPC H8S HAL2 0.900000E-01 1.00800 0 + 9589 MEMB 20 POPC C29 CEL1 -0.150000 12.0110 0 + 9590 MEMB 20 POPC H91 HEL1 0.150000 1.00800 0 + 9591 MEMB 20 POPC C210 CEL1 -0.150000 12.0110 0 + 9592 MEMB 20 POPC H101 HEL1 0.150000 1.00800 0 + 9593 MEMB 20 POPC C211 CTL2 -0.180000 12.0110 0 + 9594 MEMB 20 POPC H11R HAL2 0.900000E-01 1.00800 0 + 9595 MEMB 20 POPC H11S HAL2 0.900000E-01 1.00800 0 + 9596 MEMB 20 POPC C212 CTL2 -0.180000 12.0110 0 + 9597 MEMB 20 POPC H12R HAL2 0.900000E-01 1.00800 0 + 9598 MEMB 20 POPC H12S HAL2 0.900000E-01 1.00800 0 + 9599 MEMB 20 POPC C213 CTL2 -0.180000 12.0110 0 + 9600 MEMB 20 POPC H13R HAL2 0.900000E-01 1.00800 0 + 9601 MEMB 20 POPC H13S HAL2 0.900000E-01 1.00800 0 + 9602 MEMB 20 POPC C214 CTL2 -0.180000 12.0110 0 + 9603 MEMB 20 POPC H14R HAL2 0.900000E-01 1.00800 0 + 9604 MEMB 20 POPC H14S HAL2 0.900000E-01 1.00800 0 + 9605 MEMB 20 POPC C215 CTL2 -0.180000 12.0110 0 + 9606 MEMB 20 POPC H15R HAL2 0.900000E-01 1.00800 0 + 9607 MEMB 20 POPC H15S HAL2 0.900000E-01 1.00800 0 + 9608 MEMB 20 POPC C216 CTL2 -0.180000 12.0110 0 + 9609 MEMB 20 POPC H16R HAL2 0.900000E-01 1.00800 0 + 9610 MEMB 20 POPC H16S HAL2 0.900000E-01 1.00800 0 + 9611 MEMB 20 POPC C217 CTL2 -0.180000 12.0110 0 + 9612 MEMB 20 POPC H17R HAL2 0.900000E-01 1.00800 0 + 9613 MEMB 20 POPC H17S HAL2 0.900000E-01 1.00800 0 + 9614 MEMB 20 POPC C218 CTL3 -0.270000 12.0110 0 + 9615 MEMB 20 POPC H18R HAL3 0.900000E-01 1.00800 0 + 9616 MEMB 20 POPC H18S HAL3 0.900000E-01 1.00800 0 + 9617 MEMB 20 POPC H18T HAL3 0.900000E-01 1.00800 0 + 9618 MEMB 20 POPC C33 CTL2 -0.180000 12.0110 0 + 9619 MEMB 20 POPC H3X HAL2 0.900000E-01 1.00800 0 + 9620 MEMB 20 POPC H3Y HAL2 0.900000E-01 1.00800 0 + 9621 MEMB 20 POPC C34 CTL2 -0.180000 12.0110 0 + 9622 MEMB 20 POPC H4X HAL2 0.900000E-01 1.00800 0 + 9623 MEMB 20 POPC H4Y HAL2 0.900000E-01 1.00800 0 + 9624 MEMB 20 POPC C35 CTL2 -0.180000 12.0110 0 + 9625 MEMB 20 POPC H5X HAL2 0.900000E-01 1.00800 0 + 9626 MEMB 20 POPC H5Y HAL2 0.900000E-01 1.00800 0 + 9627 MEMB 20 POPC C36 CTL2 -0.180000 12.0110 0 + 9628 MEMB 20 POPC H6X HAL2 0.900000E-01 1.00800 0 + 9629 MEMB 20 POPC H6Y HAL2 0.900000E-01 1.00800 0 + 9630 MEMB 20 POPC C37 CTL2 -0.180000 12.0110 0 + 9631 MEMB 20 POPC H7X HAL2 0.900000E-01 1.00800 0 + 9632 MEMB 20 POPC H7Y HAL2 0.900000E-01 1.00800 0 + 9633 MEMB 20 POPC C38 CTL2 -0.180000 12.0110 0 + 9634 MEMB 20 POPC H8X HAL2 0.900000E-01 1.00800 0 + 9635 MEMB 20 POPC H8Y HAL2 0.900000E-01 1.00800 0 + 9636 MEMB 20 POPC C39 CTL2 -0.180000 12.0110 0 + 9637 MEMB 20 POPC H9X HAL2 0.900000E-01 1.00800 0 + 9638 MEMB 20 POPC H9Y HAL2 0.900000E-01 1.00800 0 + 9639 MEMB 20 POPC C310 CTL2 -0.180000 12.0110 0 + 9640 MEMB 20 POPC H10X HAL2 0.900000E-01 1.00800 0 + 9641 MEMB 20 POPC H10Y HAL2 0.900000E-01 1.00800 0 + 9642 MEMB 20 POPC C311 CTL2 -0.180000 12.0110 0 + 9643 MEMB 20 POPC H11X HAL2 0.900000E-01 1.00800 0 + 9644 MEMB 20 POPC H11Y HAL2 0.900000E-01 1.00800 0 + 9645 MEMB 20 POPC C312 CTL2 -0.180000 12.0110 0 + 9646 MEMB 20 POPC H12X HAL2 0.900000E-01 1.00800 0 + 9647 MEMB 20 POPC H12Y HAL2 0.900000E-01 1.00800 0 + 9648 MEMB 20 POPC C313 CTL2 -0.180000 12.0110 0 + 9649 MEMB 20 POPC H13X HAL2 0.900000E-01 1.00800 0 + 9650 MEMB 20 POPC H13Y HAL2 0.900000E-01 1.00800 0 + 9651 MEMB 20 POPC C314 CTL2 -0.180000 12.0110 0 + 9652 MEMB 20 POPC H14X HAL2 0.900000E-01 1.00800 0 + 9653 MEMB 20 POPC H14Y HAL2 0.900000E-01 1.00800 0 + 9654 MEMB 20 POPC C315 CTL2 -0.180000 12.0110 0 + 9655 MEMB 20 POPC H15X HAL2 0.900000E-01 1.00800 0 + 9656 MEMB 20 POPC H15Y HAL2 0.900000E-01 1.00800 0 + 9657 MEMB 20 POPC C316 CTL3 -0.270000 12.0110 0 + 9658 MEMB 20 POPC H16X HAL3 0.900000E-01 1.00800 0 + 9659 MEMB 20 POPC H16Y HAL3 0.900000E-01 1.00800 0 + 9660 MEMB 20 POPC H16Z HAL3 0.900000E-01 1.00800 0 + 9661 MEMB 21 POPC N NTL -0.600000 14.0070 0 + 9662 MEMB 21 POPC C12 CTL2 -0.100000 12.0110 0 + 9663 MEMB 21 POPC H12A HL 0.250000 1.00800 0 + 9664 MEMB 21 POPC H12B HL 0.250000 1.00800 0 + 9665 MEMB 21 POPC C13 CTL5 -0.350000 12.0110 0 + 9666 MEMB 21 POPC H13A HL 0.250000 1.00800 0 + 9667 MEMB 21 POPC H13B HL 0.250000 1.00800 0 + 9668 MEMB 21 POPC H13C HL 0.250000 1.00800 0 + 9669 MEMB 21 POPC C14 CTL5 -0.350000 12.0110 0 + 9670 MEMB 21 POPC H14A HL 0.250000 1.00800 0 + 9671 MEMB 21 POPC H14B HL 0.250000 1.00800 0 + 9672 MEMB 21 POPC H14C HL 0.250000 1.00800 0 + 9673 MEMB 21 POPC C15 CTL5 -0.350000 12.0110 0 + 9674 MEMB 21 POPC H15A HL 0.250000 1.00800 0 + 9675 MEMB 21 POPC H15B HL 0.250000 1.00800 0 + 9676 MEMB 21 POPC H15C HL 0.250000 1.00800 0 + 9677 MEMB 21 POPC C11 CTL2 -0.800000E-01 12.0110 0 + 9678 MEMB 21 POPC H11A HAL2 0.900000E-01 1.00800 0 + 9679 MEMB 21 POPC H11B HAL2 0.900000E-01 1.00800 0 + 9680 MEMB 21 POPC P PL 1.50000 30.9740 0 + 9681 MEMB 21 POPC O13 O2L -0.780000 15.9994 0 + 9682 MEMB 21 POPC O14 O2L -0.780000 15.9994 0 + 9683 MEMB 21 POPC O12 OSLP -0.570000 15.9994 0 + 9684 MEMB 21 POPC O11 OSLP -0.570000 15.9994 0 + 9685 MEMB 21 POPC C1 CTL2 -0.800000E-01 12.0110 0 + 9686 MEMB 21 POPC HA HAL2 0.900000E-01 1.00800 0 + 9687 MEMB 21 POPC HB HAL2 0.900000E-01 1.00800 0 + 9688 MEMB 21 POPC C2 CTL1 0.170000 12.0110 0 + 9689 MEMB 21 POPC HS HAL1 0.900000E-01 1.00800 0 + 9690 MEMB 21 POPC O21 OSL -0.490000 15.9994 0 + 9691 MEMB 21 POPC C21 CL 0.900000 12.0110 0 + 9692 MEMB 21 POPC O22 OBL -0.630000 15.9994 0 + 9693 MEMB 21 POPC C22 CTL2 -0.220000 12.0110 0 + 9694 MEMB 21 POPC H2R HAL2 0.900000E-01 1.00800 0 + 9695 MEMB 21 POPC H2S HAL2 0.900000E-01 1.00800 0 + 9696 MEMB 21 POPC C3 CTL2 0.800000E-01 12.0110 0 + 9697 MEMB 21 POPC HX HAL2 0.900000E-01 1.00800 0 + 9698 MEMB 21 POPC HY HAL2 0.900000E-01 1.00800 0 + 9699 MEMB 21 POPC O31 OSL -0.490000 15.9994 0 + 9700 MEMB 21 POPC C31 CL 0.900000 12.0110 0 + 9701 MEMB 21 POPC O32 OBL -0.630000 15.9994 0 + 9702 MEMB 21 POPC C32 CTL2 -0.220000 12.0110 0 + 9703 MEMB 21 POPC H2X HAL2 0.900000E-01 1.00800 0 + 9704 MEMB 21 POPC H2Y HAL2 0.900000E-01 1.00800 0 + 9705 MEMB 21 POPC C23 CTL2 -0.180000 12.0110 0 + 9706 MEMB 21 POPC H3R HAL2 0.900000E-01 1.00800 0 + 9707 MEMB 21 POPC H3S HAL2 0.900000E-01 1.00800 0 + 9708 MEMB 21 POPC C24 CTL2 -0.180000 12.0110 0 + 9709 MEMB 21 POPC H4R HAL2 0.900000E-01 1.00800 0 + 9710 MEMB 21 POPC H4S HAL2 0.900000E-01 1.00800 0 + 9711 MEMB 21 POPC C25 CTL2 -0.180000 12.0110 0 + 9712 MEMB 21 POPC H5R HAL2 0.900000E-01 1.00800 0 + 9713 MEMB 21 POPC H5S HAL2 0.900000E-01 1.00800 0 + 9714 MEMB 21 POPC C26 CTL2 -0.180000 12.0110 0 + 9715 MEMB 21 POPC H6R HAL2 0.900000E-01 1.00800 0 + 9716 MEMB 21 POPC H6S HAL2 0.900000E-01 1.00800 0 + 9717 MEMB 21 POPC C27 CTL2 -0.180000 12.0110 0 + 9718 MEMB 21 POPC H7R HAL2 0.900000E-01 1.00800 0 + 9719 MEMB 21 POPC H7S HAL2 0.900000E-01 1.00800 0 + 9720 MEMB 21 POPC C28 CTL2 -0.180000 12.0110 0 + 9721 MEMB 21 POPC H8R HAL2 0.900000E-01 1.00800 0 + 9722 MEMB 21 POPC H8S HAL2 0.900000E-01 1.00800 0 + 9723 MEMB 21 POPC C29 CEL1 -0.150000 12.0110 0 + 9724 MEMB 21 POPC H91 HEL1 0.150000 1.00800 0 + 9725 MEMB 21 POPC C210 CEL1 -0.150000 12.0110 0 + 9726 MEMB 21 POPC H101 HEL1 0.150000 1.00800 0 + 9727 MEMB 21 POPC C211 CTL2 -0.180000 12.0110 0 + 9728 MEMB 21 POPC H11R HAL2 0.900000E-01 1.00800 0 + 9729 MEMB 21 POPC H11S HAL2 0.900000E-01 1.00800 0 + 9730 MEMB 21 POPC C212 CTL2 -0.180000 12.0110 0 + 9731 MEMB 21 POPC H12R HAL2 0.900000E-01 1.00800 0 + 9732 MEMB 21 POPC H12S HAL2 0.900000E-01 1.00800 0 + 9733 MEMB 21 POPC C213 CTL2 -0.180000 12.0110 0 + 9734 MEMB 21 POPC H13R HAL2 0.900000E-01 1.00800 0 + 9735 MEMB 21 POPC H13S HAL2 0.900000E-01 1.00800 0 + 9736 MEMB 21 POPC C214 CTL2 -0.180000 12.0110 0 + 9737 MEMB 21 POPC H14R HAL2 0.900000E-01 1.00800 0 + 9738 MEMB 21 POPC H14S HAL2 0.900000E-01 1.00800 0 + 9739 MEMB 21 POPC C215 CTL2 -0.180000 12.0110 0 + 9740 MEMB 21 POPC H15R HAL2 0.900000E-01 1.00800 0 + 9741 MEMB 21 POPC H15S HAL2 0.900000E-01 1.00800 0 + 9742 MEMB 21 POPC C216 CTL2 -0.180000 12.0110 0 + 9743 MEMB 21 POPC H16R HAL2 0.900000E-01 1.00800 0 + 9744 MEMB 21 POPC H16S HAL2 0.900000E-01 1.00800 0 + 9745 MEMB 21 POPC C217 CTL2 -0.180000 12.0110 0 + 9746 MEMB 21 POPC H17R HAL2 0.900000E-01 1.00800 0 + 9747 MEMB 21 POPC H17S HAL2 0.900000E-01 1.00800 0 + 9748 MEMB 21 POPC C218 CTL3 -0.270000 12.0110 0 + 9749 MEMB 21 POPC H18R HAL3 0.900000E-01 1.00800 0 + 9750 MEMB 21 POPC H18S HAL3 0.900000E-01 1.00800 0 + 9751 MEMB 21 POPC H18T HAL3 0.900000E-01 1.00800 0 + 9752 MEMB 21 POPC C33 CTL2 -0.180000 12.0110 0 + 9753 MEMB 21 POPC H3X HAL2 0.900000E-01 1.00800 0 + 9754 MEMB 21 POPC H3Y HAL2 0.900000E-01 1.00800 0 + 9755 MEMB 21 POPC C34 CTL2 -0.180000 12.0110 0 + 9756 MEMB 21 POPC H4X HAL2 0.900000E-01 1.00800 0 + 9757 MEMB 21 POPC H4Y HAL2 0.900000E-01 1.00800 0 + 9758 MEMB 21 POPC C35 CTL2 -0.180000 12.0110 0 + 9759 MEMB 21 POPC H5X HAL2 0.900000E-01 1.00800 0 + 9760 MEMB 21 POPC H5Y HAL2 0.900000E-01 1.00800 0 + 9761 MEMB 21 POPC C36 CTL2 -0.180000 12.0110 0 + 9762 MEMB 21 POPC H6X HAL2 0.900000E-01 1.00800 0 + 9763 MEMB 21 POPC H6Y HAL2 0.900000E-01 1.00800 0 + 9764 MEMB 21 POPC C37 CTL2 -0.180000 12.0110 0 + 9765 MEMB 21 POPC H7X HAL2 0.900000E-01 1.00800 0 + 9766 MEMB 21 POPC H7Y HAL2 0.900000E-01 1.00800 0 + 9767 MEMB 21 POPC C38 CTL2 -0.180000 12.0110 0 + 9768 MEMB 21 POPC H8X HAL2 0.900000E-01 1.00800 0 + 9769 MEMB 21 POPC H8Y HAL2 0.900000E-01 1.00800 0 + 9770 MEMB 21 POPC C39 CTL2 -0.180000 12.0110 0 + 9771 MEMB 21 POPC H9X HAL2 0.900000E-01 1.00800 0 + 9772 MEMB 21 POPC H9Y HAL2 0.900000E-01 1.00800 0 + 9773 MEMB 21 POPC C310 CTL2 -0.180000 12.0110 0 + 9774 MEMB 21 POPC H10X HAL2 0.900000E-01 1.00800 0 + 9775 MEMB 21 POPC H10Y HAL2 0.900000E-01 1.00800 0 + 9776 MEMB 21 POPC C311 CTL2 -0.180000 12.0110 0 + 9777 MEMB 21 POPC H11X HAL2 0.900000E-01 1.00800 0 + 9778 MEMB 21 POPC H11Y HAL2 0.900000E-01 1.00800 0 + 9779 MEMB 21 POPC C312 CTL2 -0.180000 12.0110 0 + 9780 MEMB 21 POPC H12X HAL2 0.900000E-01 1.00800 0 + 9781 MEMB 21 POPC H12Y HAL2 0.900000E-01 1.00800 0 + 9782 MEMB 21 POPC C313 CTL2 -0.180000 12.0110 0 + 9783 MEMB 21 POPC H13X HAL2 0.900000E-01 1.00800 0 + 9784 MEMB 21 POPC H13Y HAL2 0.900000E-01 1.00800 0 + 9785 MEMB 21 POPC C314 CTL2 -0.180000 12.0110 0 + 9786 MEMB 21 POPC H14X HAL2 0.900000E-01 1.00800 0 + 9787 MEMB 21 POPC H14Y HAL2 0.900000E-01 1.00800 0 + 9788 MEMB 21 POPC C315 CTL2 -0.180000 12.0110 0 + 9789 MEMB 21 POPC H15X HAL2 0.900000E-01 1.00800 0 + 9790 MEMB 21 POPC H15Y HAL2 0.900000E-01 1.00800 0 + 9791 MEMB 21 POPC C316 CTL3 -0.270000 12.0110 0 + 9792 MEMB 21 POPC H16X HAL3 0.900000E-01 1.00800 0 + 9793 MEMB 21 POPC H16Y HAL3 0.900000E-01 1.00800 0 + 9794 MEMB 21 POPC H16Z HAL3 0.900000E-01 1.00800 0 + 9795 MEMB 22 POPC N NTL -0.600000 14.0070 0 + 9796 MEMB 22 POPC C12 CTL2 -0.100000 12.0110 0 + 9797 MEMB 22 POPC H12A HL 0.250000 1.00800 0 + 9798 MEMB 22 POPC H12B HL 0.250000 1.00800 0 + 9799 MEMB 22 POPC C13 CTL5 -0.350000 12.0110 0 + 9800 MEMB 22 POPC H13A HL 0.250000 1.00800 0 + 9801 MEMB 22 POPC H13B HL 0.250000 1.00800 0 + 9802 MEMB 22 POPC H13C HL 0.250000 1.00800 0 + 9803 MEMB 22 POPC C14 CTL5 -0.350000 12.0110 0 + 9804 MEMB 22 POPC H14A HL 0.250000 1.00800 0 + 9805 MEMB 22 POPC H14B HL 0.250000 1.00800 0 + 9806 MEMB 22 POPC H14C HL 0.250000 1.00800 0 + 9807 MEMB 22 POPC C15 CTL5 -0.350000 12.0110 0 + 9808 MEMB 22 POPC H15A HL 0.250000 1.00800 0 + 9809 MEMB 22 POPC H15B HL 0.250000 1.00800 0 + 9810 MEMB 22 POPC H15C HL 0.250000 1.00800 0 + 9811 MEMB 22 POPC C11 CTL2 -0.800000E-01 12.0110 0 + 9812 MEMB 22 POPC H11A HAL2 0.900000E-01 1.00800 0 + 9813 MEMB 22 POPC H11B HAL2 0.900000E-01 1.00800 0 + 9814 MEMB 22 POPC P PL 1.50000 30.9740 0 + 9815 MEMB 22 POPC O13 O2L -0.780000 15.9994 0 + 9816 MEMB 22 POPC O14 O2L -0.780000 15.9994 0 + 9817 MEMB 22 POPC O12 OSLP -0.570000 15.9994 0 + 9818 MEMB 22 POPC O11 OSLP -0.570000 15.9994 0 + 9819 MEMB 22 POPC C1 CTL2 -0.800000E-01 12.0110 0 + 9820 MEMB 22 POPC HA HAL2 0.900000E-01 1.00800 0 + 9821 MEMB 22 POPC HB HAL2 0.900000E-01 1.00800 0 + 9822 MEMB 22 POPC C2 CTL1 0.170000 12.0110 0 + 9823 MEMB 22 POPC HS HAL1 0.900000E-01 1.00800 0 + 9824 MEMB 22 POPC O21 OSL -0.490000 15.9994 0 + 9825 MEMB 22 POPC C21 CL 0.900000 12.0110 0 + 9826 MEMB 22 POPC O22 OBL -0.630000 15.9994 0 + 9827 MEMB 22 POPC C22 CTL2 -0.220000 12.0110 0 + 9828 MEMB 22 POPC H2R HAL2 0.900000E-01 1.00800 0 + 9829 MEMB 22 POPC H2S HAL2 0.900000E-01 1.00800 0 + 9830 MEMB 22 POPC C3 CTL2 0.800000E-01 12.0110 0 + 9831 MEMB 22 POPC HX HAL2 0.900000E-01 1.00800 0 + 9832 MEMB 22 POPC HY HAL2 0.900000E-01 1.00800 0 + 9833 MEMB 22 POPC O31 OSL -0.490000 15.9994 0 + 9834 MEMB 22 POPC C31 CL 0.900000 12.0110 0 + 9835 MEMB 22 POPC O32 OBL -0.630000 15.9994 0 + 9836 MEMB 22 POPC C32 CTL2 -0.220000 12.0110 0 + 9837 MEMB 22 POPC H2X HAL2 0.900000E-01 1.00800 0 + 9838 MEMB 22 POPC H2Y HAL2 0.900000E-01 1.00800 0 + 9839 MEMB 22 POPC C23 CTL2 -0.180000 12.0110 0 + 9840 MEMB 22 POPC H3R HAL2 0.900000E-01 1.00800 0 + 9841 MEMB 22 POPC H3S HAL2 0.900000E-01 1.00800 0 + 9842 MEMB 22 POPC C24 CTL2 -0.180000 12.0110 0 + 9843 MEMB 22 POPC H4R HAL2 0.900000E-01 1.00800 0 + 9844 MEMB 22 POPC H4S HAL2 0.900000E-01 1.00800 0 + 9845 MEMB 22 POPC C25 CTL2 -0.180000 12.0110 0 + 9846 MEMB 22 POPC H5R HAL2 0.900000E-01 1.00800 0 + 9847 MEMB 22 POPC H5S HAL2 0.900000E-01 1.00800 0 + 9848 MEMB 22 POPC C26 CTL2 -0.180000 12.0110 0 + 9849 MEMB 22 POPC H6R HAL2 0.900000E-01 1.00800 0 + 9850 MEMB 22 POPC H6S HAL2 0.900000E-01 1.00800 0 + 9851 MEMB 22 POPC C27 CTL2 -0.180000 12.0110 0 + 9852 MEMB 22 POPC H7R HAL2 0.900000E-01 1.00800 0 + 9853 MEMB 22 POPC H7S HAL2 0.900000E-01 1.00800 0 + 9854 MEMB 22 POPC C28 CTL2 -0.180000 12.0110 0 + 9855 MEMB 22 POPC H8R HAL2 0.900000E-01 1.00800 0 + 9856 MEMB 22 POPC H8S HAL2 0.900000E-01 1.00800 0 + 9857 MEMB 22 POPC C29 CEL1 -0.150000 12.0110 0 + 9858 MEMB 22 POPC H91 HEL1 0.150000 1.00800 0 + 9859 MEMB 22 POPC C210 CEL1 -0.150000 12.0110 0 + 9860 MEMB 22 POPC H101 HEL1 0.150000 1.00800 0 + 9861 MEMB 22 POPC C211 CTL2 -0.180000 12.0110 0 + 9862 MEMB 22 POPC H11R HAL2 0.900000E-01 1.00800 0 + 9863 MEMB 22 POPC H11S HAL2 0.900000E-01 1.00800 0 + 9864 MEMB 22 POPC C212 CTL2 -0.180000 12.0110 0 + 9865 MEMB 22 POPC H12R HAL2 0.900000E-01 1.00800 0 + 9866 MEMB 22 POPC H12S HAL2 0.900000E-01 1.00800 0 + 9867 MEMB 22 POPC C213 CTL2 -0.180000 12.0110 0 + 9868 MEMB 22 POPC H13R HAL2 0.900000E-01 1.00800 0 + 9869 MEMB 22 POPC H13S HAL2 0.900000E-01 1.00800 0 + 9870 MEMB 22 POPC C214 CTL2 -0.180000 12.0110 0 + 9871 MEMB 22 POPC H14R HAL2 0.900000E-01 1.00800 0 + 9872 MEMB 22 POPC H14S HAL2 0.900000E-01 1.00800 0 + 9873 MEMB 22 POPC C215 CTL2 -0.180000 12.0110 0 + 9874 MEMB 22 POPC H15R HAL2 0.900000E-01 1.00800 0 + 9875 MEMB 22 POPC H15S HAL2 0.900000E-01 1.00800 0 + 9876 MEMB 22 POPC C216 CTL2 -0.180000 12.0110 0 + 9877 MEMB 22 POPC H16R HAL2 0.900000E-01 1.00800 0 + 9878 MEMB 22 POPC H16S HAL2 0.900000E-01 1.00800 0 + 9879 MEMB 22 POPC C217 CTL2 -0.180000 12.0110 0 + 9880 MEMB 22 POPC H17R HAL2 0.900000E-01 1.00800 0 + 9881 MEMB 22 POPC H17S HAL2 0.900000E-01 1.00800 0 + 9882 MEMB 22 POPC C218 CTL3 -0.270000 12.0110 0 + 9883 MEMB 22 POPC H18R HAL3 0.900000E-01 1.00800 0 + 9884 MEMB 22 POPC H18S HAL3 0.900000E-01 1.00800 0 + 9885 MEMB 22 POPC H18T HAL3 0.900000E-01 1.00800 0 + 9886 MEMB 22 POPC C33 CTL2 -0.180000 12.0110 0 + 9887 MEMB 22 POPC H3X HAL2 0.900000E-01 1.00800 0 + 9888 MEMB 22 POPC H3Y HAL2 0.900000E-01 1.00800 0 + 9889 MEMB 22 POPC C34 CTL2 -0.180000 12.0110 0 + 9890 MEMB 22 POPC H4X HAL2 0.900000E-01 1.00800 0 + 9891 MEMB 22 POPC H4Y HAL2 0.900000E-01 1.00800 0 + 9892 MEMB 22 POPC C35 CTL2 -0.180000 12.0110 0 + 9893 MEMB 22 POPC H5X HAL2 0.900000E-01 1.00800 0 + 9894 MEMB 22 POPC H5Y HAL2 0.900000E-01 1.00800 0 + 9895 MEMB 22 POPC C36 CTL2 -0.180000 12.0110 0 + 9896 MEMB 22 POPC H6X HAL2 0.900000E-01 1.00800 0 + 9897 MEMB 22 POPC H6Y HAL2 0.900000E-01 1.00800 0 + 9898 MEMB 22 POPC C37 CTL2 -0.180000 12.0110 0 + 9899 MEMB 22 POPC H7X HAL2 0.900000E-01 1.00800 0 + 9900 MEMB 22 POPC H7Y HAL2 0.900000E-01 1.00800 0 + 9901 MEMB 22 POPC C38 CTL2 -0.180000 12.0110 0 + 9902 MEMB 22 POPC H8X HAL2 0.900000E-01 1.00800 0 + 9903 MEMB 22 POPC H8Y HAL2 0.900000E-01 1.00800 0 + 9904 MEMB 22 POPC C39 CTL2 -0.180000 12.0110 0 + 9905 MEMB 22 POPC H9X HAL2 0.900000E-01 1.00800 0 + 9906 MEMB 22 POPC H9Y HAL2 0.900000E-01 1.00800 0 + 9907 MEMB 22 POPC C310 CTL2 -0.180000 12.0110 0 + 9908 MEMB 22 POPC H10X HAL2 0.900000E-01 1.00800 0 + 9909 MEMB 22 POPC H10Y HAL2 0.900000E-01 1.00800 0 + 9910 MEMB 22 POPC C311 CTL2 -0.180000 12.0110 0 + 9911 MEMB 22 POPC H11X HAL2 0.900000E-01 1.00800 0 + 9912 MEMB 22 POPC H11Y HAL2 0.900000E-01 1.00800 0 + 9913 MEMB 22 POPC C312 CTL2 -0.180000 12.0110 0 + 9914 MEMB 22 POPC H12X HAL2 0.900000E-01 1.00800 0 + 9915 MEMB 22 POPC H12Y HAL2 0.900000E-01 1.00800 0 + 9916 MEMB 22 POPC C313 CTL2 -0.180000 12.0110 0 + 9917 MEMB 22 POPC H13X HAL2 0.900000E-01 1.00800 0 + 9918 MEMB 22 POPC H13Y HAL2 0.900000E-01 1.00800 0 + 9919 MEMB 22 POPC C314 CTL2 -0.180000 12.0110 0 + 9920 MEMB 22 POPC H14X HAL2 0.900000E-01 1.00800 0 + 9921 MEMB 22 POPC H14Y HAL2 0.900000E-01 1.00800 0 + 9922 MEMB 22 POPC C315 CTL2 -0.180000 12.0110 0 + 9923 MEMB 22 POPC H15X HAL2 0.900000E-01 1.00800 0 + 9924 MEMB 22 POPC H15Y HAL2 0.900000E-01 1.00800 0 + 9925 MEMB 22 POPC C316 CTL3 -0.270000 12.0110 0 + 9926 MEMB 22 POPC H16X HAL3 0.900000E-01 1.00800 0 + 9927 MEMB 22 POPC H16Y HAL3 0.900000E-01 1.00800 0 + 9928 MEMB 22 POPC H16Z HAL3 0.900000E-01 1.00800 0 + 9929 MEMB 23 POPC N NTL -0.600000 14.0070 0 + 9930 MEMB 23 POPC C12 CTL2 -0.100000 12.0110 0 + 9931 MEMB 23 POPC H12A HL 0.250000 1.00800 0 + 9932 MEMB 23 POPC H12B HL 0.250000 1.00800 0 + 9933 MEMB 23 POPC C13 CTL5 -0.350000 12.0110 0 + 9934 MEMB 23 POPC H13A HL 0.250000 1.00800 0 + 9935 MEMB 23 POPC H13B HL 0.250000 1.00800 0 + 9936 MEMB 23 POPC H13C HL 0.250000 1.00800 0 + 9937 MEMB 23 POPC C14 CTL5 -0.350000 12.0110 0 + 9938 MEMB 23 POPC H14A HL 0.250000 1.00800 0 + 9939 MEMB 23 POPC H14B HL 0.250000 1.00800 0 + 9940 MEMB 23 POPC H14C HL 0.250000 1.00800 0 + 9941 MEMB 23 POPC C15 CTL5 -0.350000 12.0110 0 + 9942 MEMB 23 POPC H15A HL 0.250000 1.00800 0 + 9943 MEMB 23 POPC H15B HL 0.250000 1.00800 0 + 9944 MEMB 23 POPC H15C HL 0.250000 1.00800 0 + 9945 MEMB 23 POPC C11 CTL2 -0.800000E-01 12.0110 0 + 9946 MEMB 23 POPC H11A HAL2 0.900000E-01 1.00800 0 + 9947 MEMB 23 POPC H11B HAL2 0.900000E-01 1.00800 0 + 9948 MEMB 23 POPC P PL 1.50000 30.9740 0 + 9949 MEMB 23 POPC O13 O2L -0.780000 15.9994 0 + 9950 MEMB 23 POPC O14 O2L -0.780000 15.9994 0 + 9951 MEMB 23 POPC O12 OSLP -0.570000 15.9994 0 + 9952 MEMB 23 POPC O11 OSLP -0.570000 15.9994 0 + 9953 MEMB 23 POPC C1 CTL2 -0.800000E-01 12.0110 0 + 9954 MEMB 23 POPC HA HAL2 0.900000E-01 1.00800 0 + 9955 MEMB 23 POPC HB HAL2 0.900000E-01 1.00800 0 + 9956 MEMB 23 POPC C2 CTL1 0.170000 12.0110 0 + 9957 MEMB 23 POPC HS HAL1 0.900000E-01 1.00800 0 + 9958 MEMB 23 POPC O21 OSL -0.490000 15.9994 0 + 9959 MEMB 23 POPC C21 CL 0.900000 12.0110 0 + 9960 MEMB 23 POPC O22 OBL -0.630000 15.9994 0 + 9961 MEMB 23 POPC C22 CTL2 -0.220000 12.0110 0 + 9962 MEMB 23 POPC H2R HAL2 0.900000E-01 1.00800 0 + 9963 MEMB 23 POPC H2S HAL2 0.900000E-01 1.00800 0 + 9964 MEMB 23 POPC C3 CTL2 0.800000E-01 12.0110 0 + 9965 MEMB 23 POPC HX HAL2 0.900000E-01 1.00800 0 + 9966 MEMB 23 POPC HY HAL2 0.900000E-01 1.00800 0 + 9967 MEMB 23 POPC O31 OSL -0.490000 15.9994 0 + 9968 MEMB 23 POPC C31 CL 0.900000 12.0110 0 + 9969 MEMB 23 POPC O32 OBL -0.630000 15.9994 0 + 9970 MEMB 23 POPC C32 CTL2 -0.220000 12.0110 0 + 9971 MEMB 23 POPC H2X HAL2 0.900000E-01 1.00800 0 + 9972 MEMB 23 POPC H2Y HAL2 0.900000E-01 1.00800 0 + 9973 MEMB 23 POPC C23 CTL2 -0.180000 12.0110 0 + 9974 MEMB 23 POPC H3R HAL2 0.900000E-01 1.00800 0 + 9975 MEMB 23 POPC H3S HAL2 0.900000E-01 1.00800 0 + 9976 MEMB 23 POPC C24 CTL2 -0.180000 12.0110 0 + 9977 MEMB 23 POPC H4R HAL2 0.900000E-01 1.00800 0 + 9978 MEMB 23 POPC H4S HAL2 0.900000E-01 1.00800 0 + 9979 MEMB 23 POPC C25 CTL2 -0.180000 12.0110 0 + 9980 MEMB 23 POPC H5R HAL2 0.900000E-01 1.00800 0 + 9981 MEMB 23 POPC H5S HAL2 0.900000E-01 1.00800 0 + 9982 MEMB 23 POPC C26 CTL2 -0.180000 12.0110 0 + 9983 MEMB 23 POPC H6R HAL2 0.900000E-01 1.00800 0 + 9984 MEMB 23 POPC H6S HAL2 0.900000E-01 1.00800 0 + 9985 MEMB 23 POPC C27 CTL2 -0.180000 12.0110 0 + 9986 MEMB 23 POPC H7R HAL2 0.900000E-01 1.00800 0 + 9987 MEMB 23 POPC H7S HAL2 0.900000E-01 1.00800 0 + 9988 MEMB 23 POPC C28 CTL2 -0.180000 12.0110 0 + 9989 MEMB 23 POPC H8R HAL2 0.900000E-01 1.00800 0 + 9990 MEMB 23 POPC H8S HAL2 0.900000E-01 1.00800 0 + 9991 MEMB 23 POPC C29 CEL1 -0.150000 12.0110 0 + 9992 MEMB 23 POPC H91 HEL1 0.150000 1.00800 0 + 9993 MEMB 23 POPC C210 CEL1 -0.150000 12.0110 0 + 9994 MEMB 23 POPC H101 HEL1 0.150000 1.00800 0 + 9995 MEMB 23 POPC C211 CTL2 -0.180000 12.0110 0 + 9996 MEMB 23 POPC H11R HAL2 0.900000E-01 1.00800 0 + 9997 MEMB 23 POPC H11S HAL2 0.900000E-01 1.00800 0 + 9998 MEMB 23 POPC C212 CTL2 -0.180000 12.0110 0 + 9999 MEMB 23 POPC H12R HAL2 0.900000E-01 1.00800 0 + 10000 MEMB 23 POPC H12S HAL2 0.900000E-01 1.00800 0 + 10001 MEMB 23 POPC C213 CTL2 -0.180000 12.0110 0 + 10002 MEMB 23 POPC H13R HAL2 0.900000E-01 1.00800 0 + 10003 MEMB 23 POPC H13S HAL2 0.900000E-01 1.00800 0 + 10004 MEMB 23 POPC C214 CTL2 -0.180000 12.0110 0 + 10005 MEMB 23 POPC H14R HAL2 0.900000E-01 1.00800 0 + 10006 MEMB 23 POPC H14S HAL2 0.900000E-01 1.00800 0 + 10007 MEMB 23 POPC C215 CTL2 -0.180000 12.0110 0 + 10008 MEMB 23 POPC H15R HAL2 0.900000E-01 1.00800 0 + 10009 MEMB 23 POPC H15S HAL2 0.900000E-01 1.00800 0 + 10010 MEMB 23 POPC C216 CTL2 -0.180000 12.0110 0 + 10011 MEMB 23 POPC H16R HAL2 0.900000E-01 1.00800 0 + 10012 MEMB 23 POPC H16S HAL2 0.900000E-01 1.00800 0 + 10013 MEMB 23 POPC C217 CTL2 -0.180000 12.0110 0 + 10014 MEMB 23 POPC H17R HAL2 0.900000E-01 1.00800 0 + 10015 MEMB 23 POPC H17S HAL2 0.900000E-01 1.00800 0 + 10016 MEMB 23 POPC C218 CTL3 -0.270000 12.0110 0 + 10017 MEMB 23 POPC H18R HAL3 0.900000E-01 1.00800 0 + 10018 MEMB 23 POPC H18S HAL3 0.900000E-01 1.00800 0 + 10019 MEMB 23 POPC H18T HAL3 0.900000E-01 1.00800 0 + 10020 MEMB 23 POPC C33 CTL2 -0.180000 12.0110 0 + 10021 MEMB 23 POPC H3X HAL2 0.900000E-01 1.00800 0 + 10022 MEMB 23 POPC H3Y HAL2 0.900000E-01 1.00800 0 + 10023 MEMB 23 POPC C34 CTL2 -0.180000 12.0110 0 + 10024 MEMB 23 POPC H4X HAL2 0.900000E-01 1.00800 0 + 10025 MEMB 23 POPC H4Y HAL2 0.900000E-01 1.00800 0 + 10026 MEMB 23 POPC C35 CTL2 -0.180000 12.0110 0 + 10027 MEMB 23 POPC H5X HAL2 0.900000E-01 1.00800 0 + 10028 MEMB 23 POPC H5Y HAL2 0.900000E-01 1.00800 0 + 10029 MEMB 23 POPC C36 CTL2 -0.180000 12.0110 0 + 10030 MEMB 23 POPC H6X HAL2 0.900000E-01 1.00800 0 + 10031 MEMB 23 POPC H6Y HAL2 0.900000E-01 1.00800 0 + 10032 MEMB 23 POPC C37 CTL2 -0.180000 12.0110 0 + 10033 MEMB 23 POPC H7X HAL2 0.900000E-01 1.00800 0 + 10034 MEMB 23 POPC H7Y HAL2 0.900000E-01 1.00800 0 + 10035 MEMB 23 POPC C38 CTL2 -0.180000 12.0110 0 + 10036 MEMB 23 POPC H8X HAL2 0.900000E-01 1.00800 0 + 10037 MEMB 23 POPC H8Y HAL2 0.900000E-01 1.00800 0 + 10038 MEMB 23 POPC C39 CTL2 -0.180000 12.0110 0 + 10039 MEMB 23 POPC H9X HAL2 0.900000E-01 1.00800 0 + 10040 MEMB 23 POPC H9Y HAL2 0.900000E-01 1.00800 0 + 10041 MEMB 23 POPC C310 CTL2 -0.180000 12.0110 0 + 10042 MEMB 23 POPC H10X HAL2 0.900000E-01 1.00800 0 + 10043 MEMB 23 POPC H10Y HAL2 0.900000E-01 1.00800 0 + 10044 MEMB 23 POPC C311 CTL2 -0.180000 12.0110 0 + 10045 MEMB 23 POPC H11X HAL2 0.900000E-01 1.00800 0 + 10046 MEMB 23 POPC H11Y HAL2 0.900000E-01 1.00800 0 + 10047 MEMB 23 POPC C312 CTL2 -0.180000 12.0110 0 + 10048 MEMB 23 POPC H12X HAL2 0.900000E-01 1.00800 0 + 10049 MEMB 23 POPC H12Y HAL2 0.900000E-01 1.00800 0 + 10050 MEMB 23 POPC C313 CTL2 -0.180000 12.0110 0 + 10051 MEMB 23 POPC H13X HAL2 0.900000E-01 1.00800 0 + 10052 MEMB 23 POPC H13Y HAL2 0.900000E-01 1.00800 0 + 10053 MEMB 23 POPC C314 CTL2 -0.180000 12.0110 0 + 10054 MEMB 23 POPC H14X HAL2 0.900000E-01 1.00800 0 + 10055 MEMB 23 POPC H14Y HAL2 0.900000E-01 1.00800 0 + 10056 MEMB 23 POPC C315 CTL2 -0.180000 12.0110 0 + 10057 MEMB 23 POPC H15X HAL2 0.900000E-01 1.00800 0 + 10058 MEMB 23 POPC H15Y HAL2 0.900000E-01 1.00800 0 + 10059 MEMB 23 POPC C316 CTL3 -0.270000 12.0110 0 + 10060 MEMB 23 POPC H16X HAL3 0.900000E-01 1.00800 0 + 10061 MEMB 23 POPC H16Y HAL3 0.900000E-01 1.00800 0 + 10062 MEMB 23 POPC H16Z HAL3 0.900000E-01 1.00800 0 + 10063 MEMB 24 POPC N NTL -0.600000 14.0070 0 + 10064 MEMB 24 POPC C12 CTL2 -0.100000 12.0110 0 + 10065 MEMB 24 POPC H12A HL 0.250000 1.00800 0 + 10066 MEMB 24 POPC H12B HL 0.250000 1.00800 0 + 10067 MEMB 24 POPC C13 CTL5 -0.350000 12.0110 0 + 10068 MEMB 24 POPC H13A HL 0.250000 1.00800 0 + 10069 MEMB 24 POPC H13B HL 0.250000 1.00800 0 + 10070 MEMB 24 POPC H13C HL 0.250000 1.00800 0 + 10071 MEMB 24 POPC C14 CTL5 -0.350000 12.0110 0 + 10072 MEMB 24 POPC H14A HL 0.250000 1.00800 0 + 10073 MEMB 24 POPC H14B HL 0.250000 1.00800 0 + 10074 MEMB 24 POPC H14C HL 0.250000 1.00800 0 + 10075 MEMB 24 POPC C15 CTL5 -0.350000 12.0110 0 + 10076 MEMB 24 POPC H15A HL 0.250000 1.00800 0 + 10077 MEMB 24 POPC H15B HL 0.250000 1.00800 0 + 10078 MEMB 24 POPC H15C HL 0.250000 1.00800 0 + 10079 MEMB 24 POPC C11 CTL2 -0.800000E-01 12.0110 0 + 10080 MEMB 24 POPC H11A HAL2 0.900000E-01 1.00800 0 + 10081 MEMB 24 POPC H11B HAL2 0.900000E-01 1.00800 0 + 10082 MEMB 24 POPC P PL 1.50000 30.9740 0 + 10083 MEMB 24 POPC O13 O2L -0.780000 15.9994 0 + 10084 MEMB 24 POPC O14 O2L -0.780000 15.9994 0 + 10085 MEMB 24 POPC O12 OSLP -0.570000 15.9994 0 + 10086 MEMB 24 POPC O11 OSLP -0.570000 15.9994 0 + 10087 MEMB 24 POPC C1 CTL2 -0.800000E-01 12.0110 0 + 10088 MEMB 24 POPC HA HAL2 0.900000E-01 1.00800 0 + 10089 MEMB 24 POPC HB HAL2 0.900000E-01 1.00800 0 + 10090 MEMB 24 POPC C2 CTL1 0.170000 12.0110 0 + 10091 MEMB 24 POPC HS HAL1 0.900000E-01 1.00800 0 + 10092 MEMB 24 POPC O21 OSL -0.490000 15.9994 0 + 10093 MEMB 24 POPC C21 CL 0.900000 12.0110 0 + 10094 MEMB 24 POPC O22 OBL -0.630000 15.9994 0 + 10095 MEMB 24 POPC C22 CTL2 -0.220000 12.0110 0 + 10096 MEMB 24 POPC H2R HAL2 0.900000E-01 1.00800 0 + 10097 MEMB 24 POPC H2S HAL2 0.900000E-01 1.00800 0 + 10098 MEMB 24 POPC C3 CTL2 0.800000E-01 12.0110 0 + 10099 MEMB 24 POPC HX HAL2 0.900000E-01 1.00800 0 + 10100 MEMB 24 POPC HY HAL2 0.900000E-01 1.00800 0 + 10101 MEMB 24 POPC O31 OSL -0.490000 15.9994 0 + 10102 MEMB 24 POPC C31 CL 0.900000 12.0110 0 + 10103 MEMB 24 POPC O32 OBL -0.630000 15.9994 0 + 10104 MEMB 24 POPC C32 CTL2 -0.220000 12.0110 0 + 10105 MEMB 24 POPC H2X HAL2 0.900000E-01 1.00800 0 + 10106 MEMB 24 POPC H2Y HAL2 0.900000E-01 1.00800 0 + 10107 MEMB 24 POPC C23 CTL2 -0.180000 12.0110 0 + 10108 MEMB 24 POPC H3R HAL2 0.900000E-01 1.00800 0 + 10109 MEMB 24 POPC H3S HAL2 0.900000E-01 1.00800 0 + 10110 MEMB 24 POPC C24 CTL2 -0.180000 12.0110 0 + 10111 MEMB 24 POPC H4R HAL2 0.900000E-01 1.00800 0 + 10112 MEMB 24 POPC H4S HAL2 0.900000E-01 1.00800 0 + 10113 MEMB 24 POPC C25 CTL2 -0.180000 12.0110 0 + 10114 MEMB 24 POPC H5R HAL2 0.900000E-01 1.00800 0 + 10115 MEMB 24 POPC H5S HAL2 0.900000E-01 1.00800 0 + 10116 MEMB 24 POPC C26 CTL2 -0.180000 12.0110 0 + 10117 MEMB 24 POPC H6R HAL2 0.900000E-01 1.00800 0 + 10118 MEMB 24 POPC H6S HAL2 0.900000E-01 1.00800 0 + 10119 MEMB 24 POPC C27 CTL2 -0.180000 12.0110 0 + 10120 MEMB 24 POPC H7R HAL2 0.900000E-01 1.00800 0 + 10121 MEMB 24 POPC H7S HAL2 0.900000E-01 1.00800 0 + 10122 MEMB 24 POPC C28 CTL2 -0.180000 12.0110 0 + 10123 MEMB 24 POPC H8R HAL2 0.900000E-01 1.00800 0 + 10124 MEMB 24 POPC H8S HAL2 0.900000E-01 1.00800 0 + 10125 MEMB 24 POPC C29 CEL1 -0.150000 12.0110 0 + 10126 MEMB 24 POPC H91 HEL1 0.150000 1.00800 0 + 10127 MEMB 24 POPC C210 CEL1 -0.150000 12.0110 0 + 10128 MEMB 24 POPC H101 HEL1 0.150000 1.00800 0 + 10129 MEMB 24 POPC C211 CTL2 -0.180000 12.0110 0 + 10130 MEMB 24 POPC H11R HAL2 0.900000E-01 1.00800 0 + 10131 MEMB 24 POPC H11S HAL2 0.900000E-01 1.00800 0 + 10132 MEMB 24 POPC C212 CTL2 -0.180000 12.0110 0 + 10133 MEMB 24 POPC H12R HAL2 0.900000E-01 1.00800 0 + 10134 MEMB 24 POPC H12S HAL2 0.900000E-01 1.00800 0 + 10135 MEMB 24 POPC C213 CTL2 -0.180000 12.0110 0 + 10136 MEMB 24 POPC H13R HAL2 0.900000E-01 1.00800 0 + 10137 MEMB 24 POPC H13S HAL2 0.900000E-01 1.00800 0 + 10138 MEMB 24 POPC C214 CTL2 -0.180000 12.0110 0 + 10139 MEMB 24 POPC H14R HAL2 0.900000E-01 1.00800 0 + 10140 MEMB 24 POPC H14S HAL2 0.900000E-01 1.00800 0 + 10141 MEMB 24 POPC C215 CTL2 -0.180000 12.0110 0 + 10142 MEMB 24 POPC H15R HAL2 0.900000E-01 1.00800 0 + 10143 MEMB 24 POPC H15S HAL2 0.900000E-01 1.00800 0 + 10144 MEMB 24 POPC C216 CTL2 -0.180000 12.0110 0 + 10145 MEMB 24 POPC H16R HAL2 0.900000E-01 1.00800 0 + 10146 MEMB 24 POPC H16S HAL2 0.900000E-01 1.00800 0 + 10147 MEMB 24 POPC C217 CTL2 -0.180000 12.0110 0 + 10148 MEMB 24 POPC H17R HAL2 0.900000E-01 1.00800 0 + 10149 MEMB 24 POPC H17S HAL2 0.900000E-01 1.00800 0 + 10150 MEMB 24 POPC C218 CTL3 -0.270000 12.0110 0 + 10151 MEMB 24 POPC H18R HAL3 0.900000E-01 1.00800 0 + 10152 MEMB 24 POPC H18S HAL3 0.900000E-01 1.00800 0 + 10153 MEMB 24 POPC H18T HAL3 0.900000E-01 1.00800 0 + 10154 MEMB 24 POPC C33 CTL2 -0.180000 12.0110 0 + 10155 MEMB 24 POPC H3X HAL2 0.900000E-01 1.00800 0 + 10156 MEMB 24 POPC H3Y HAL2 0.900000E-01 1.00800 0 + 10157 MEMB 24 POPC C34 CTL2 -0.180000 12.0110 0 + 10158 MEMB 24 POPC H4X HAL2 0.900000E-01 1.00800 0 + 10159 MEMB 24 POPC H4Y HAL2 0.900000E-01 1.00800 0 + 10160 MEMB 24 POPC C35 CTL2 -0.180000 12.0110 0 + 10161 MEMB 24 POPC H5X HAL2 0.900000E-01 1.00800 0 + 10162 MEMB 24 POPC H5Y HAL2 0.900000E-01 1.00800 0 + 10163 MEMB 24 POPC C36 CTL2 -0.180000 12.0110 0 + 10164 MEMB 24 POPC H6X HAL2 0.900000E-01 1.00800 0 + 10165 MEMB 24 POPC H6Y HAL2 0.900000E-01 1.00800 0 + 10166 MEMB 24 POPC C37 CTL2 -0.180000 12.0110 0 + 10167 MEMB 24 POPC H7X HAL2 0.900000E-01 1.00800 0 + 10168 MEMB 24 POPC H7Y HAL2 0.900000E-01 1.00800 0 + 10169 MEMB 24 POPC C38 CTL2 -0.180000 12.0110 0 + 10170 MEMB 24 POPC H8X HAL2 0.900000E-01 1.00800 0 + 10171 MEMB 24 POPC H8Y HAL2 0.900000E-01 1.00800 0 + 10172 MEMB 24 POPC C39 CTL2 -0.180000 12.0110 0 + 10173 MEMB 24 POPC H9X HAL2 0.900000E-01 1.00800 0 + 10174 MEMB 24 POPC H9Y HAL2 0.900000E-01 1.00800 0 + 10175 MEMB 24 POPC C310 CTL2 -0.180000 12.0110 0 + 10176 MEMB 24 POPC H10X HAL2 0.900000E-01 1.00800 0 + 10177 MEMB 24 POPC H10Y HAL2 0.900000E-01 1.00800 0 + 10178 MEMB 24 POPC C311 CTL2 -0.180000 12.0110 0 + 10179 MEMB 24 POPC H11X HAL2 0.900000E-01 1.00800 0 + 10180 MEMB 24 POPC H11Y HAL2 0.900000E-01 1.00800 0 + 10181 MEMB 24 POPC C312 CTL2 -0.180000 12.0110 0 + 10182 MEMB 24 POPC H12X HAL2 0.900000E-01 1.00800 0 + 10183 MEMB 24 POPC H12Y HAL2 0.900000E-01 1.00800 0 + 10184 MEMB 24 POPC C313 CTL2 -0.180000 12.0110 0 + 10185 MEMB 24 POPC H13X HAL2 0.900000E-01 1.00800 0 + 10186 MEMB 24 POPC H13Y HAL2 0.900000E-01 1.00800 0 + 10187 MEMB 24 POPC C314 CTL2 -0.180000 12.0110 0 + 10188 MEMB 24 POPC H14X HAL2 0.900000E-01 1.00800 0 + 10189 MEMB 24 POPC H14Y HAL2 0.900000E-01 1.00800 0 + 10190 MEMB 24 POPC C315 CTL2 -0.180000 12.0110 0 + 10191 MEMB 24 POPC H15X HAL2 0.900000E-01 1.00800 0 + 10192 MEMB 24 POPC H15Y HAL2 0.900000E-01 1.00800 0 + 10193 MEMB 24 POPC C316 CTL3 -0.270000 12.0110 0 + 10194 MEMB 24 POPC H16X HAL3 0.900000E-01 1.00800 0 + 10195 MEMB 24 POPC H16Y HAL3 0.900000E-01 1.00800 0 + 10196 MEMB 24 POPC H16Z HAL3 0.900000E-01 1.00800 0 + 10197 MEMB 25 POPC N NTL -0.600000 14.0070 0 + 10198 MEMB 25 POPC C12 CTL2 -0.100000 12.0110 0 + 10199 MEMB 25 POPC H12A HL 0.250000 1.00800 0 + 10200 MEMB 25 POPC H12B HL 0.250000 1.00800 0 + 10201 MEMB 25 POPC C13 CTL5 -0.350000 12.0110 0 + 10202 MEMB 25 POPC H13A HL 0.250000 1.00800 0 + 10203 MEMB 25 POPC H13B HL 0.250000 1.00800 0 + 10204 MEMB 25 POPC H13C HL 0.250000 1.00800 0 + 10205 MEMB 25 POPC C14 CTL5 -0.350000 12.0110 0 + 10206 MEMB 25 POPC H14A HL 0.250000 1.00800 0 + 10207 MEMB 25 POPC H14B HL 0.250000 1.00800 0 + 10208 MEMB 25 POPC H14C HL 0.250000 1.00800 0 + 10209 MEMB 25 POPC C15 CTL5 -0.350000 12.0110 0 + 10210 MEMB 25 POPC H15A HL 0.250000 1.00800 0 + 10211 MEMB 25 POPC H15B HL 0.250000 1.00800 0 + 10212 MEMB 25 POPC H15C HL 0.250000 1.00800 0 + 10213 MEMB 25 POPC C11 CTL2 -0.800000E-01 12.0110 0 + 10214 MEMB 25 POPC H11A HAL2 0.900000E-01 1.00800 0 + 10215 MEMB 25 POPC H11B HAL2 0.900000E-01 1.00800 0 + 10216 MEMB 25 POPC P PL 1.50000 30.9740 0 + 10217 MEMB 25 POPC O13 O2L -0.780000 15.9994 0 + 10218 MEMB 25 POPC O14 O2L -0.780000 15.9994 0 + 10219 MEMB 25 POPC O12 OSLP -0.570000 15.9994 0 + 10220 MEMB 25 POPC O11 OSLP -0.570000 15.9994 0 + 10221 MEMB 25 POPC C1 CTL2 -0.800000E-01 12.0110 0 + 10222 MEMB 25 POPC HA HAL2 0.900000E-01 1.00800 0 + 10223 MEMB 25 POPC HB HAL2 0.900000E-01 1.00800 0 + 10224 MEMB 25 POPC C2 CTL1 0.170000 12.0110 0 + 10225 MEMB 25 POPC HS HAL1 0.900000E-01 1.00800 0 + 10226 MEMB 25 POPC O21 OSL -0.490000 15.9994 0 + 10227 MEMB 25 POPC C21 CL 0.900000 12.0110 0 + 10228 MEMB 25 POPC O22 OBL -0.630000 15.9994 0 + 10229 MEMB 25 POPC C22 CTL2 -0.220000 12.0110 0 + 10230 MEMB 25 POPC H2R HAL2 0.900000E-01 1.00800 0 + 10231 MEMB 25 POPC H2S HAL2 0.900000E-01 1.00800 0 + 10232 MEMB 25 POPC C3 CTL2 0.800000E-01 12.0110 0 + 10233 MEMB 25 POPC HX HAL2 0.900000E-01 1.00800 0 + 10234 MEMB 25 POPC HY HAL2 0.900000E-01 1.00800 0 + 10235 MEMB 25 POPC O31 OSL -0.490000 15.9994 0 + 10236 MEMB 25 POPC C31 CL 0.900000 12.0110 0 + 10237 MEMB 25 POPC O32 OBL -0.630000 15.9994 0 + 10238 MEMB 25 POPC C32 CTL2 -0.220000 12.0110 0 + 10239 MEMB 25 POPC H2X HAL2 0.900000E-01 1.00800 0 + 10240 MEMB 25 POPC H2Y HAL2 0.900000E-01 1.00800 0 + 10241 MEMB 25 POPC C23 CTL2 -0.180000 12.0110 0 + 10242 MEMB 25 POPC H3R HAL2 0.900000E-01 1.00800 0 + 10243 MEMB 25 POPC H3S HAL2 0.900000E-01 1.00800 0 + 10244 MEMB 25 POPC C24 CTL2 -0.180000 12.0110 0 + 10245 MEMB 25 POPC H4R HAL2 0.900000E-01 1.00800 0 + 10246 MEMB 25 POPC H4S HAL2 0.900000E-01 1.00800 0 + 10247 MEMB 25 POPC C25 CTL2 -0.180000 12.0110 0 + 10248 MEMB 25 POPC H5R HAL2 0.900000E-01 1.00800 0 + 10249 MEMB 25 POPC H5S HAL2 0.900000E-01 1.00800 0 + 10250 MEMB 25 POPC C26 CTL2 -0.180000 12.0110 0 + 10251 MEMB 25 POPC H6R HAL2 0.900000E-01 1.00800 0 + 10252 MEMB 25 POPC H6S HAL2 0.900000E-01 1.00800 0 + 10253 MEMB 25 POPC C27 CTL2 -0.180000 12.0110 0 + 10254 MEMB 25 POPC H7R HAL2 0.900000E-01 1.00800 0 + 10255 MEMB 25 POPC H7S HAL2 0.900000E-01 1.00800 0 + 10256 MEMB 25 POPC C28 CTL2 -0.180000 12.0110 0 + 10257 MEMB 25 POPC H8R HAL2 0.900000E-01 1.00800 0 + 10258 MEMB 25 POPC H8S HAL2 0.900000E-01 1.00800 0 + 10259 MEMB 25 POPC C29 CEL1 -0.150000 12.0110 0 + 10260 MEMB 25 POPC H91 HEL1 0.150000 1.00800 0 + 10261 MEMB 25 POPC C210 CEL1 -0.150000 12.0110 0 + 10262 MEMB 25 POPC H101 HEL1 0.150000 1.00800 0 + 10263 MEMB 25 POPC C211 CTL2 -0.180000 12.0110 0 + 10264 MEMB 25 POPC H11R HAL2 0.900000E-01 1.00800 0 + 10265 MEMB 25 POPC H11S HAL2 0.900000E-01 1.00800 0 + 10266 MEMB 25 POPC C212 CTL2 -0.180000 12.0110 0 + 10267 MEMB 25 POPC H12R HAL2 0.900000E-01 1.00800 0 + 10268 MEMB 25 POPC H12S HAL2 0.900000E-01 1.00800 0 + 10269 MEMB 25 POPC C213 CTL2 -0.180000 12.0110 0 + 10270 MEMB 25 POPC H13R HAL2 0.900000E-01 1.00800 0 + 10271 MEMB 25 POPC H13S HAL2 0.900000E-01 1.00800 0 + 10272 MEMB 25 POPC C214 CTL2 -0.180000 12.0110 0 + 10273 MEMB 25 POPC H14R HAL2 0.900000E-01 1.00800 0 + 10274 MEMB 25 POPC H14S HAL2 0.900000E-01 1.00800 0 + 10275 MEMB 25 POPC C215 CTL2 -0.180000 12.0110 0 + 10276 MEMB 25 POPC H15R HAL2 0.900000E-01 1.00800 0 + 10277 MEMB 25 POPC H15S HAL2 0.900000E-01 1.00800 0 + 10278 MEMB 25 POPC C216 CTL2 -0.180000 12.0110 0 + 10279 MEMB 25 POPC H16R HAL2 0.900000E-01 1.00800 0 + 10280 MEMB 25 POPC H16S HAL2 0.900000E-01 1.00800 0 + 10281 MEMB 25 POPC C217 CTL2 -0.180000 12.0110 0 + 10282 MEMB 25 POPC H17R HAL2 0.900000E-01 1.00800 0 + 10283 MEMB 25 POPC H17S HAL2 0.900000E-01 1.00800 0 + 10284 MEMB 25 POPC C218 CTL3 -0.270000 12.0110 0 + 10285 MEMB 25 POPC H18R HAL3 0.900000E-01 1.00800 0 + 10286 MEMB 25 POPC H18S HAL3 0.900000E-01 1.00800 0 + 10287 MEMB 25 POPC H18T HAL3 0.900000E-01 1.00800 0 + 10288 MEMB 25 POPC C33 CTL2 -0.180000 12.0110 0 + 10289 MEMB 25 POPC H3X HAL2 0.900000E-01 1.00800 0 + 10290 MEMB 25 POPC H3Y HAL2 0.900000E-01 1.00800 0 + 10291 MEMB 25 POPC C34 CTL2 -0.180000 12.0110 0 + 10292 MEMB 25 POPC H4X HAL2 0.900000E-01 1.00800 0 + 10293 MEMB 25 POPC H4Y HAL2 0.900000E-01 1.00800 0 + 10294 MEMB 25 POPC C35 CTL2 -0.180000 12.0110 0 + 10295 MEMB 25 POPC H5X HAL2 0.900000E-01 1.00800 0 + 10296 MEMB 25 POPC H5Y HAL2 0.900000E-01 1.00800 0 + 10297 MEMB 25 POPC C36 CTL2 -0.180000 12.0110 0 + 10298 MEMB 25 POPC H6X HAL2 0.900000E-01 1.00800 0 + 10299 MEMB 25 POPC H6Y HAL2 0.900000E-01 1.00800 0 + 10300 MEMB 25 POPC C37 CTL2 -0.180000 12.0110 0 + 10301 MEMB 25 POPC H7X HAL2 0.900000E-01 1.00800 0 + 10302 MEMB 25 POPC H7Y HAL2 0.900000E-01 1.00800 0 + 10303 MEMB 25 POPC C38 CTL2 -0.180000 12.0110 0 + 10304 MEMB 25 POPC H8X HAL2 0.900000E-01 1.00800 0 + 10305 MEMB 25 POPC H8Y HAL2 0.900000E-01 1.00800 0 + 10306 MEMB 25 POPC C39 CTL2 -0.180000 12.0110 0 + 10307 MEMB 25 POPC H9X HAL2 0.900000E-01 1.00800 0 + 10308 MEMB 25 POPC H9Y HAL2 0.900000E-01 1.00800 0 + 10309 MEMB 25 POPC C310 CTL2 -0.180000 12.0110 0 + 10310 MEMB 25 POPC H10X HAL2 0.900000E-01 1.00800 0 + 10311 MEMB 25 POPC H10Y HAL2 0.900000E-01 1.00800 0 + 10312 MEMB 25 POPC C311 CTL2 -0.180000 12.0110 0 + 10313 MEMB 25 POPC H11X HAL2 0.900000E-01 1.00800 0 + 10314 MEMB 25 POPC H11Y HAL2 0.900000E-01 1.00800 0 + 10315 MEMB 25 POPC C312 CTL2 -0.180000 12.0110 0 + 10316 MEMB 25 POPC H12X HAL2 0.900000E-01 1.00800 0 + 10317 MEMB 25 POPC H12Y HAL2 0.900000E-01 1.00800 0 + 10318 MEMB 25 POPC C313 CTL2 -0.180000 12.0110 0 + 10319 MEMB 25 POPC H13X HAL2 0.900000E-01 1.00800 0 + 10320 MEMB 25 POPC H13Y HAL2 0.900000E-01 1.00800 0 + 10321 MEMB 25 POPC C314 CTL2 -0.180000 12.0110 0 + 10322 MEMB 25 POPC H14X HAL2 0.900000E-01 1.00800 0 + 10323 MEMB 25 POPC H14Y HAL2 0.900000E-01 1.00800 0 + 10324 MEMB 25 POPC C315 CTL2 -0.180000 12.0110 0 + 10325 MEMB 25 POPC H15X HAL2 0.900000E-01 1.00800 0 + 10326 MEMB 25 POPC H15Y HAL2 0.900000E-01 1.00800 0 + 10327 MEMB 25 POPC C316 CTL3 -0.270000 12.0110 0 + 10328 MEMB 25 POPC H16X HAL3 0.900000E-01 1.00800 0 + 10329 MEMB 25 POPC H16Y HAL3 0.900000E-01 1.00800 0 + 10330 MEMB 25 POPC H16Z HAL3 0.900000E-01 1.00800 0 + 10331 MEMB 26 POPC N NTL -0.600000 14.0070 0 + 10332 MEMB 26 POPC C12 CTL2 -0.100000 12.0110 0 + 10333 MEMB 26 POPC H12A HL 0.250000 1.00800 0 + 10334 MEMB 26 POPC H12B HL 0.250000 1.00800 0 + 10335 MEMB 26 POPC C13 CTL5 -0.350000 12.0110 0 + 10336 MEMB 26 POPC H13A HL 0.250000 1.00800 0 + 10337 MEMB 26 POPC H13B HL 0.250000 1.00800 0 + 10338 MEMB 26 POPC H13C HL 0.250000 1.00800 0 + 10339 MEMB 26 POPC C14 CTL5 -0.350000 12.0110 0 + 10340 MEMB 26 POPC H14A HL 0.250000 1.00800 0 + 10341 MEMB 26 POPC H14B HL 0.250000 1.00800 0 + 10342 MEMB 26 POPC H14C HL 0.250000 1.00800 0 + 10343 MEMB 26 POPC C15 CTL5 -0.350000 12.0110 0 + 10344 MEMB 26 POPC H15A HL 0.250000 1.00800 0 + 10345 MEMB 26 POPC H15B HL 0.250000 1.00800 0 + 10346 MEMB 26 POPC H15C HL 0.250000 1.00800 0 + 10347 MEMB 26 POPC C11 CTL2 -0.800000E-01 12.0110 0 + 10348 MEMB 26 POPC H11A HAL2 0.900000E-01 1.00800 0 + 10349 MEMB 26 POPC H11B HAL2 0.900000E-01 1.00800 0 + 10350 MEMB 26 POPC P PL 1.50000 30.9740 0 + 10351 MEMB 26 POPC O13 O2L -0.780000 15.9994 0 + 10352 MEMB 26 POPC O14 O2L -0.780000 15.9994 0 + 10353 MEMB 26 POPC O12 OSLP -0.570000 15.9994 0 + 10354 MEMB 26 POPC O11 OSLP -0.570000 15.9994 0 + 10355 MEMB 26 POPC C1 CTL2 -0.800000E-01 12.0110 0 + 10356 MEMB 26 POPC HA HAL2 0.900000E-01 1.00800 0 + 10357 MEMB 26 POPC HB HAL2 0.900000E-01 1.00800 0 + 10358 MEMB 26 POPC C2 CTL1 0.170000 12.0110 0 + 10359 MEMB 26 POPC HS HAL1 0.900000E-01 1.00800 0 + 10360 MEMB 26 POPC O21 OSL -0.490000 15.9994 0 + 10361 MEMB 26 POPC C21 CL 0.900000 12.0110 0 + 10362 MEMB 26 POPC O22 OBL -0.630000 15.9994 0 + 10363 MEMB 26 POPC C22 CTL2 -0.220000 12.0110 0 + 10364 MEMB 26 POPC H2R HAL2 0.900000E-01 1.00800 0 + 10365 MEMB 26 POPC H2S HAL2 0.900000E-01 1.00800 0 + 10366 MEMB 26 POPC C3 CTL2 0.800000E-01 12.0110 0 + 10367 MEMB 26 POPC HX HAL2 0.900000E-01 1.00800 0 + 10368 MEMB 26 POPC HY HAL2 0.900000E-01 1.00800 0 + 10369 MEMB 26 POPC O31 OSL -0.490000 15.9994 0 + 10370 MEMB 26 POPC C31 CL 0.900000 12.0110 0 + 10371 MEMB 26 POPC O32 OBL -0.630000 15.9994 0 + 10372 MEMB 26 POPC C32 CTL2 -0.220000 12.0110 0 + 10373 MEMB 26 POPC H2X HAL2 0.900000E-01 1.00800 0 + 10374 MEMB 26 POPC H2Y HAL2 0.900000E-01 1.00800 0 + 10375 MEMB 26 POPC C23 CTL2 -0.180000 12.0110 0 + 10376 MEMB 26 POPC H3R HAL2 0.900000E-01 1.00800 0 + 10377 MEMB 26 POPC H3S HAL2 0.900000E-01 1.00800 0 + 10378 MEMB 26 POPC C24 CTL2 -0.180000 12.0110 0 + 10379 MEMB 26 POPC H4R HAL2 0.900000E-01 1.00800 0 + 10380 MEMB 26 POPC H4S HAL2 0.900000E-01 1.00800 0 + 10381 MEMB 26 POPC C25 CTL2 -0.180000 12.0110 0 + 10382 MEMB 26 POPC H5R HAL2 0.900000E-01 1.00800 0 + 10383 MEMB 26 POPC H5S HAL2 0.900000E-01 1.00800 0 + 10384 MEMB 26 POPC C26 CTL2 -0.180000 12.0110 0 + 10385 MEMB 26 POPC H6R HAL2 0.900000E-01 1.00800 0 + 10386 MEMB 26 POPC H6S HAL2 0.900000E-01 1.00800 0 + 10387 MEMB 26 POPC C27 CTL2 -0.180000 12.0110 0 + 10388 MEMB 26 POPC H7R HAL2 0.900000E-01 1.00800 0 + 10389 MEMB 26 POPC H7S HAL2 0.900000E-01 1.00800 0 + 10390 MEMB 26 POPC C28 CTL2 -0.180000 12.0110 0 + 10391 MEMB 26 POPC H8R HAL2 0.900000E-01 1.00800 0 + 10392 MEMB 26 POPC H8S HAL2 0.900000E-01 1.00800 0 + 10393 MEMB 26 POPC C29 CEL1 -0.150000 12.0110 0 + 10394 MEMB 26 POPC H91 HEL1 0.150000 1.00800 0 + 10395 MEMB 26 POPC C210 CEL1 -0.150000 12.0110 0 + 10396 MEMB 26 POPC H101 HEL1 0.150000 1.00800 0 + 10397 MEMB 26 POPC C211 CTL2 -0.180000 12.0110 0 + 10398 MEMB 26 POPC H11R HAL2 0.900000E-01 1.00800 0 + 10399 MEMB 26 POPC H11S HAL2 0.900000E-01 1.00800 0 + 10400 MEMB 26 POPC C212 CTL2 -0.180000 12.0110 0 + 10401 MEMB 26 POPC H12R HAL2 0.900000E-01 1.00800 0 + 10402 MEMB 26 POPC H12S HAL2 0.900000E-01 1.00800 0 + 10403 MEMB 26 POPC C213 CTL2 -0.180000 12.0110 0 + 10404 MEMB 26 POPC H13R HAL2 0.900000E-01 1.00800 0 + 10405 MEMB 26 POPC H13S HAL2 0.900000E-01 1.00800 0 + 10406 MEMB 26 POPC C214 CTL2 -0.180000 12.0110 0 + 10407 MEMB 26 POPC H14R HAL2 0.900000E-01 1.00800 0 + 10408 MEMB 26 POPC H14S HAL2 0.900000E-01 1.00800 0 + 10409 MEMB 26 POPC C215 CTL2 -0.180000 12.0110 0 + 10410 MEMB 26 POPC H15R HAL2 0.900000E-01 1.00800 0 + 10411 MEMB 26 POPC H15S HAL2 0.900000E-01 1.00800 0 + 10412 MEMB 26 POPC C216 CTL2 -0.180000 12.0110 0 + 10413 MEMB 26 POPC H16R HAL2 0.900000E-01 1.00800 0 + 10414 MEMB 26 POPC H16S HAL2 0.900000E-01 1.00800 0 + 10415 MEMB 26 POPC C217 CTL2 -0.180000 12.0110 0 + 10416 MEMB 26 POPC H17R HAL2 0.900000E-01 1.00800 0 + 10417 MEMB 26 POPC H17S HAL2 0.900000E-01 1.00800 0 + 10418 MEMB 26 POPC C218 CTL3 -0.270000 12.0110 0 + 10419 MEMB 26 POPC H18R HAL3 0.900000E-01 1.00800 0 + 10420 MEMB 26 POPC H18S HAL3 0.900000E-01 1.00800 0 + 10421 MEMB 26 POPC H18T HAL3 0.900000E-01 1.00800 0 + 10422 MEMB 26 POPC C33 CTL2 -0.180000 12.0110 0 + 10423 MEMB 26 POPC H3X HAL2 0.900000E-01 1.00800 0 + 10424 MEMB 26 POPC H3Y HAL2 0.900000E-01 1.00800 0 + 10425 MEMB 26 POPC C34 CTL2 -0.180000 12.0110 0 + 10426 MEMB 26 POPC H4X HAL2 0.900000E-01 1.00800 0 + 10427 MEMB 26 POPC H4Y HAL2 0.900000E-01 1.00800 0 + 10428 MEMB 26 POPC C35 CTL2 -0.180000 12.0110 0 + 10429 MEMB 26 POPC H5X HAL2 0.900000E-01 1.00800 0 + 10430 MEMB 26 POPC H5Y HAL2 0.900000E-01 1.00800 0 + 10431 MEMB 26 POPC C36 CTL2 -0.180000 12.0110 0 + 10432 MEMB 26 POPC H6X HAL2 0.900000E-01 1.00800 0 + 10433 MEMB 26 POPC H6Y HAL2 0.900000E-01 1.00800 0 + 10434 MEMB 26 POPC C37 CTL2 -0.180000 12.0110 0 + 10435 MEMB 26 POPC H7X HAL2 0.900000E-01 1.00800 0 + 10436 MEMB 26 POPC H7Y HAL2 0.900000E-01 1.00800 0 + 10437 MEMB 26 POPC C38 CTL2 -0.180000 12.0110 0 + 10438 MEMB 26 POPC H8X HAL2 0.900000E-01 1.00800 0 + 10439 MEMB 26 POPC H8Y HAL2 0.900000E-01 1.00800 0 + 10440 MEMB 26 POPC C39 CTL2 -0.180000 12.0110 0 + 10441 MEMB 26 POPC H9X HAL2 0.900000E-01 1.00800 0 + 10442 MEMB 26 POPC H9Y HAL2 0.900000E-01 1.00800 0 + 10443 MEMB 26 POPC C310 CTL2 -0.180000 12.0110 0 + 10444 MEMB 26 POPC H10X HAL2 0.900000E-01 1.00800 0 + 10445 MEMB 26 POPC H10Y HAL2 0.900000E-01 1.00800 0 + 10446 MEMB 26 POPC C311 CTL2 -0.180000 12.0110 0 + 10447 MEMB 26 POPC H11X HAL2 0.900000E-01 1.00800 0 + 10448 MEMB 26 POPC H11Y HAL2 0.900000E-01 1.00800 0 + 10449 MEMB 26 POPC C312 CTL2 -0.180000 12.0110 0 + 10450 MEMB 26 POPC H12X HAL2 0.900000E-01 1.00800 0 + 10451 MEMB 26 POPC H12Y HAL2 0.900000E-01 1.00800 0 + 10452 MEMB 26 POPC C313 CTL2 -0.180000 12.0110 0 + 10453 MEMB 26 POPC H13X HAL2 0.900000E-01 1.00800 0 + 10454 MEMB 26 POPC H13Y HAL2 0.900000E-01 1.00800 0 + 10455 MEMB 26 POPC C314 CTL2 -0.180000 12.0110 0 + 10456 MEMB 26 POPC H14X HAL2 0.900000E-01 1.00800 0 + 10457 MEMB 26 POPC H14Y HAL2 0.900000E-01 1.00800 0 + 10458 MEMB 26 POPC C315 CTL2 -0.180000 12.0110 0 + 10459 MEMB 26 POPC H15X HAL2 0.900000E-01 1.00800 0 + 10460 MEMB 26 POPC H15Y HAL2 0.900000E-01 1.00800 0 + 10461 MEMB 26 POPC C316 CTL3 -0.270000 12.0110 0 + 10462 MEMB 26 POPC H16X HAL3 0.900000E-01 1.00800 0 + 10463 MEMB 26 POPC H16Y HAL3 0.900000E-01 1.00800 0 + 10464 MEMB 26 POPC H16Z HAL3 0.900000E-01 1.00800 0 + 10465 MEMB 27 POPC N NTL -0.600000 14.0070 0 + 10466 MEMB 27 POPC C12 CTL2 -0.100000 12.0110 0 + 10467 MEMB 27 POPC H12A HL 0.250000 1.00800 0 + 10468 MEMB 27 POPC H12B HL 0.250000 1.00800 0 + 10469 MEMB 27 POPC C13 CTL5 -0.350000 12.0110 0 + 10470 MEMB 27 POPC H13A HL 0.250000 1.00800 0 + 10471 MEMB 27 POPC H13B HL 0.250000 1.00800 0 + 10472 MEMB 27 POPC H13C HL 0.250000 1.00800 0 + 10473 MEMB 27 POPC C14 CTL5 -0.350000 12.0110 0 + 10474 MEMB 27 POPC H14A HL 0.250000 1.00800 0 + 10475 MEMB 27 POPC H14B HL 0.250000 1.00800 0 + 10476 MEMB 27 POPC H14C HL 0.250000 1.00800 0 + 10477 MEMB 27 POPC C15 CTL5 -0.350000 12.0110 0 + 10478 MEMB 27 POPC H15A HL 0.250000 1.00800 0 + 10479 MEMB 27 POPC H15B HL 0.250000 1.00800 0 + 10480 MEMB 27 POPC H15C HL 0.250000 1.00800 0 + 10481 MEMB 27 POPC C11 CTL2 -0.800000E-01 12.0110 0 + 10482 MEMB 27 POPC H11A HAL2 0.900000E-01 1.00800 0 + 10483 MEMB 27 POPC H11B HAL2 0.900000E-01 1.00800 0 + 10484 MEMB 27 POPC P PL 1.50000 30.9740 0 + 10485 MEMB 27 POPC O13 O2L -0.780000 15.9994 0 + 10486 MEMB 27 POPC O14 O2L -0.780000 15.9994 0 + 10487 MEMB 27 POPC O12 OSLP -0.570000 15.9994 0 + 10488 MEMB 27 POPC O11 OSLP -0.570000 15.9994 0 + 10489 MEMB 27 POPC C1 CTL2 -0.800000E-01 12.0110 0 + 10490 MEMB 27 POPC HA HAL2 0.900000E-01 1.00800 0 + 10491 MEMB 27 POPC HB HAL2 0.900000E-01 1.00800 0 + 10492 MEMB 27 POPC C2 CTL1 0.170000 12.0110 0 + 10493 MEMB 27 POPC HS HAL1 0.900000E-01 1.00800 0 + 10494 MEMB 27 POPC O21 OSL -0.490000 15.9994 0 + 10495 MEMB 27 POPC C21 CL 0.900000 12.0110 0 + 10496 MEMB 27 POPC O22 OBL -0.630000 15.9994 0 + 10497 MEMB 27 POPC C22 CTL2 -0.220000 12.0110 0 + 10498 MEMB 27 POPC H2R HAL2 0.900000E-01 1.00800 0 + 10499 MEMB 27 POPC H2S HAL2 0.900000E-01 1.00800 0 + 10500 MEMB 27 POPC C3 CTL2 0.800000E-01 12.0110 0 + 10501 MEMB 27 POPC HX HAL2 0.900000E-01 1.00800 0 + 10502 MEMB 27 POPC HY HAL2 0.900000E-01 1.00800 0 + 10503 MEMB 27 POPC O31 OSL -0.490000 15.9994 0 + 10504 MEMB 27 POPC C31 CL 0.900000 12.0110 0 + 10505 MEMB 27 POPC O32 OBL -0.630000 15.9994 0 + 10506 MEMB 27 POPC C32 CTL2 -0.220000 12.0110 0 + 10507 MEMB 27 POPC H2X HAL2 0.900000E-01 1.00800 0 + 10508 MEMB 27 POPC H2Y HAL2 0.900000E-01 1.00800 0 + 10509 MEMB 27 POPC C23 CTL2 -0.180000 12.0110 0 + 10510 MEMB 27 POPC H3R HAL2 0.900000E-01 1.00800 0 + 10511 MEMB 27 POPC H3S HAL2 0.900000E-01 1.00800 0 + 10512 MEMB 27 POPC C24 CTL2 -0.180000 12.0110 0 + 10513 MEMB 27 POPC H4R HAL2 0.900000E-01 1.00800 0 + 10514 MEMB 27 POPC H4S HAL2 0.900000E-01 1.00800 0 + 10515 MEMB 27 POPC C25 CTL2 -0.180000 12.0110 0 + 10516 MEMB 27 POPC H5R HAL2 0.900000E-01 1.00800 0 + 10517 MEMB 27 POPC H5S HAL2 0.900000E-01 1.00800 0 + 10518 MEMB 27 POPC C26 CTL2 -0.180000 12.0110 0 + 10519 MEMB 27 POPC H6R HAL2 0.900000E-01 1.00800 0 + 10520 MEMB 27 POPC H6S HAL2 0.900000E-01 1.00800 0 + 10521 MEMB 27 POPC C27 CTL2 -0.180000 12.0110 0 + 10522 MEMB 27 POPC H7R HAL2 0.900000E-01 1.00800 0 + 10523 MEMB 27 POPC H7S HAL2 0.900000E-01 1.00800 0 + 10524 MEMB 27 POPC C28 CTL2 -0.180000 12.0110 0 + 10525 MEMB 27 POPC H8R HAL2 0.900000E-01 1.00800 0 + 10526 MEMB 27 POPC H8S HAL2 0.900000E-01 1.00800 0 + 10527 MEMB 27 POPC C29 CEL1 -0.150000 12.0110 0 + 10528 MEMB 27 POPC H91 HEL1 0.150000 1.00800 0 + 10529 MEMB 27 POPC C210 CEL1 -0.150000 12.0110 0 + 10530 MEMB 27 POPC H101 HEL1 0.150000 1.00800 0 + 10531 MEMB 27 POPC C211 CTL2 -0.180000 12.0110 0 + 10532 MEMB 27 POPC H11R HAL2 0.900000E-01 1.00800 0 + 10533 MEMB 27 POPC H11S HAL2 0.900000E-01 1.00800 0 + 10534 MEMB 27 POPC C212 CTL2 -0.180000 12.0110 0 + 10535 MEMB 27 POPC H12R HAL2 0.900000E-01 1.00800 0 + 10536 MEMB 27 POPC H12S HAL2 0.900000E-01 1.00800 0 + 10537 MEMB 27 POPC C213 CTL2 -0.180000 12.0110 0 + 10538 MEMB 27 POPC H13R HAL2 0.900000E-01 1.00800 0 + 10539 MEMB 27 POPC H13S HAL2 0.900000E-01 1.00800 0 + 10540 MEMB 27 POPC C214 CTL2 -0.180000 12.0110 0 + 10541 MEMB 27 POPC H14R HAL2 0.900000E-01 1.00800 0 + 10542 MEMB 27 POPC H14S HAL2 0.900000E-01 1.00800 0 + 10543 MEMB 27 POPC C215 CTL2 -0.180000 12.0110 0 + 10544 MEMB 27 POPC H15R HAL2 0.900000E-01 1.00800 0 + 10545 MEMB 27 POPC H15S HAL2 0.900000E-01 1.00800 0 + 10546 MEMB 27 POPC C216 CTL2 -0.180000 12.0110 0 + 10547 MEMB 27 POPC H16R HAL2 0.900000E-01 1.00800 0 + 10548 MEMB 27 POPC H16S HAL2 0.900000E-01 1.00800 0 + 10549 MEMB 27 POPC C217 CTL2 -0.180000 12.0110 0 + 10550 MEMB 27 POPC H17R HAL2 0.900000E-01 1.00800 0 + 10551 MEMB 27 POPC H17S HAL2 0.900000E-01 1.00800 0 + 10552 MEMB 27 POPC C218 CTL3 -0.270000 12.0110 0 + 10553 MEMB 27 POPC H18R HAL3 0.900000E-01 1.00800 0 + 10554 MEMB 27 POPC H18S HAL3 0.900000E-01 1.00800 0 + 10555 MEMB 27 POPC H18T HAL3 0.900000E-01 1.00800 0 + 10556 MEMB 27 POPC C33 CTL2 -0.180000 12.0110 0 + 10557 MEMB 27 POPC H3X HAL2 0.900000E-01 1.00800 0 + 10558 MEMB 27 POPC H3Y HAL2 0.900000E-01 1.00800 0 + 10559 MEMB 27 POPC C34 CTL2 -0.180000 12.0110 0 + 10560 MEMB 27 POPC H4X HAL2 0.900000E-01 1.00800 0 + 10561 MEMB 27 POPC H4Y HAL2 0.900000E-01 1.00800 0 + 10562 MEMB 27 POPC C35 CTL2 -0.180000 12.0110 0 + 10563 MEMB 27 POPC H5X HAL2 0.900000E-01 1.00800 0 + 10564 MEMB 27 POPC H5Y HAL2 0.900000E-01 1.00800 0 + 10565 MEMB 27 POPC C36 CTL2 -0.180000 12.0110 0 + 10566 MEMB 27 POPC H6X HAL2 0.900000E-01 1.00800 0 + 10567 MEMB 27 POPC H6Y HAL2 0.900000E-01 1.00800 0 + 10568 MEMB 27 POPC C37 CTL2 -0.180000 12.0110 0 + 10569 MEMB 27 POPC H7X HAL2 0.900000E-01 1.00800 0 + 10570 MEMB 27 POPC H7Y HAL2 0.900000E-01 1.00800 0 + 10571 MEMB 27 POPC C38 CTL2 -0.180000 12.0110 0 + 10572 MEMB 27 POPC H8X HAL2 0.900000E-01 1.00800 0 + 10573 MEMB 27 POPC H8Y HAL2 0.900000E-01 1.00800 0 + 10574 MEMB 27 POPC C39 CTL2 -0.180000 12.0110 0 + 10575 MEMB 27 POPC H9X HAL2 0.900000E-01 1.00800 0 + 10576 MEMB 27 POPC H9Y HAL2 0.900000E-01 1.00800 0 + 10577 MEMB 27 POPC C310 CTL2 -0.180000 12.0110 0 + 10578 MEMB 27 POPC H10X HAL2 0.900000E-01 1.00800 0 + 10579 MEMB 27 POPC H10Y HAL2 0.900000E-01 1.00800 0 + 10580 MEMB 27 POPC C311 CTL2 -0.180000 12.0110 0 + 10581 MEMB 27 POPC H11X HAL2 0.900000E-01 1.00800 0 + 10582 MEMB 27 POPC H11Y HAL2 0.900000E-01 1.00800 0 + 10583 MEMB 27 POPC C312 CTL2 -0.180000 12.0110 0 + 10584 MEMB 27 POPC H12X HAL2 0.900000E-01 1.00800 0 + 10585 MEMB 27 POPC H12Y HAL2 0.900000E-01 1.00800 0 + 10586 MEMB 27 POPC C313 CTL2 -0.180000 12.0110 0 + 10587 MEMB 27 POPC H13X HAL2 0.900000E-01 1.00800 0 + 10588 MEMB 27 POPC H13Y HAL2 0.900000E-01 1.00800 0 + 10589 MEMB 27 POPC C314 CTL2 -0.180000 12.0110 0 + 10590 MEMB 27 POPC H14X HAL2 0.900000E-01 1.00800 0 + 10591 MEMB 27 POPC H14Y HAL2 0.900000E-01 1.00800 0 + 10592 MEMB 27 POPC C315 CTL2 -0.180000 12.0110 0 + 10593 MEMB 27 POPC H15X HAL2 0.900000E-01 1.00800 0 + 10594 MEMB 27 POPC H15Y HAL2 0.900000E-01 1.00800 0 + 10595 MEMB 27 POPC C316 CTL3 -0.270000 12.0110 0 + 10596 MEMB 27 POPC H16X HAL3 0.900000E-01 1.00800 0 + 10597 MEMB 27 POPC H16Y HAL3 0.900000E-01 1.00800 0 + 10598 MEMB 27 POPC H16Z HAL3 0.900000E-01 1.00800 0 + 10599 MEMB 28 POPC N NTL -0.600000 14.0070 0 + 10600 MEMB 28 POPC C12 CTL2 -0.100000 12.0110 0 + 10601 MEMB 28 POPC H12A HL 0.250000 1.00800 0 + 10602 MEMB 28 POPC H12B HL 0.250000 1.00800 0 + 10603 MEMB 28 POPC C13 CTL5 -0.350000 12.0110 0 + 10604 MEMB 28 POPC H13A HL 0.250000 1.00800 0 + 10605 MEMB 28 POPC H13B HL 0.250000 1.00800 0 + 10606 MEMB 28 POPC H13C HL 0.250000 1.00800 0 + 10607 MEMB 28 POPC C14 CTL5 -0.350000 12.0110 0 + 10608 MEMB 28 POPC H14A HL 0.250000 1.00800 0 + 10609 MEMB 28 POPC H14B HL 0.250000 1.00800 0 + 10610 MEMB 28 POPC H14C HL 0.250000 1.00800 0 + 10611 MEMB 28 POPC C15 CTL5 -0.350000 12.0110 0 + 10612 MEMB 28 POPC H15A HL 0.250000 1.00800 0 + 10613 MEMB 28 POPC H15B HL 0.250000 1.00800 0 + 10614 MEMB 28 POPC H15C HL 0.250000 1.00800 0 + 10615 MEMB 28 POPC C11 CTL2 -0.800000E-01 12.0110 0 + 10616 MEMB 28 POPC H11A HAL2 0.900000E-01 1.00800 0 + 10617 MEMB 28 POPC H11B HAL2 0.900000E-01 1.00800 0 + 10618 MEMB 28 POPC P PL 1.50000 30.9740 0 + 10619 MEMB 28 POPC O13 O2L -0.780000 15.9994 0 + 10620 MEMB 28 POPC O14 O2L -0.780000 15.9994 0 + 10621 MEMB 28 POPC O12 OSLP -0.570000 15.9994 0 + 10622 MEMB 28 POPC O11 OSLP -0.570000 15.9994 0 + 10623 MEMB 28 POPC C1 CTL2 -0.800000E-01 12.0110 0 + 10624 MEMB 28 POPC HA HAL2 0.900000E-01 1.00800 0 + 10625 MEMB 28 POPC HB HAL2 0.900000E-01 1.00800 0 + 10626 MEMB 28 POPC C2 CTL1 0.170000 12.0110 0 + 10627 MEMB 28 POPC HS HAL1 0.900000E-01 1.00800 0 + 10628 MEMB 28 POPC O21 OSL -0.490000 15.9994 0 + 10629 MEMB 28 POPC C21 CL 0.900000 12.0110 0 + 10630 MEMB 28 POPC O22 OBL -0.630000 15.9994 0 + 10631 MEMB 28 POPC C22 CTL2 -0.220000 12.0110 0 + 10632 MEMB 28 POPC H2R HAL2 0.900000E-01 1.00800 0 + 10633 MEMB 28 POPC H2S HAL2 0.900000E-01 1.00800 0 + 10634 MEMB 28 POPC C3 CTL2 0.800000E-01 12.0110 0 + 10635 MEMB 28 POPC HX HAL2 0.900000E-01 1.00800 0 + 10636 MEMB 28 POPC HY HAL2 0.900000E-01 1.00800 0 + 10637 MEMB 28 POPC O31 OSL -0.490000 15.9994 0 + 10638 MEMB 28 POPC C31 CL 0.900000 12.0110 0 + 10639 MEMB 28 POPC O32 OBL -0.630000 15.9994 0 + 10640 MEMB 28 POPC C32 CTL2 -0.220000 12.0110 0 + 10641 MEMB 28 POPC H2X HAL2 0.900000E-01 1.00800 0 + 10642 MEMB 28 POPC H2Y HAL2 0.900000E-01 1.00800 0 + 10643 MEMB 28 POPC C23 CTL2 -0.180000 12.0110 0 + 10644 MEMB 28 POPC H3R HAL2 0.900000E-01 1.00800 0 + 10645 MEMB 28 POPC H3S HAL2 0.900000E-01 1.00800 0 + 10646 MEMB 28 POPC C24 CTL2 -0.180000 12.0110 0 + 10647 MEMB 28 POPC H4R HAL2 0.900000E-01 1.00800 0 + 10648 MEMB 28 POPC H4S HAL2 0.900000E-01 1.00800 0 + 10649 MEMB 28 POPC C25 CTL2 -0.180000 12.0110 0 + 10650 MEMB 28 POPC H5R HAL2 0.900000E-01 1.00800 0 + 10651 MEMB 28 POPC H5S HAL2 0.900000E-01 1.00800 0 + 10652 MEMB 28 POPC C26 CTL2 -0.180000 12.0110 0 + 10653 MEMB 28 POPC H6R HAL2 0.900000E-01 1.00800 0 + 10654 MEMB 28 POPC H6S HAL2 0.900000E-01 1.00800 0 + 10655 MEMB 28 POPC C27 CTL2 -0.180000 12.0110 0 + 10656 MEMB 28 POPC H7R HAL2 0.900000E-01 1.00800 0 + 10657 MEMB 28 POPC H7S HAL2 0.900000E-01 1.00800 0 + 10658 MEMB 28 POPC C28 CTL2 -0.180000 12.0110 0 + 10659 MEMB 28 POPC H8R HAL2 0.900000E-01 1.00800 0 + 10660 MEMB 28 POPC H8S HAL2 0.900000E-01 1.00800 0 + 10661 MEMB 28 POPC C29 CEL1 -0.150000 12.0110 0 + 10662 MEMB 28 POPC H91 HEL1 0.150000 1.00800 0 + 10663 MEMB 28 POPC C210 CEL1 -0.150000 12.0110 0 + 10664 MEMB 28 POPC H101 HEL1 0.150000 1.00800 0 + 10665 MEMB 28 POPC C211 CTL2 -0.180000 12.0110 0 + 10666 MEMB 28 POPC H11R HAL2 0.900000E-01 1.00800 0 + 10667 MEMB 28 POPC H11S HAL2 0.900000E-01 1.00800 0 + 10668 MEMB 28 POPC C212 CTL2 -0.180000 12.0110 0 + 10669 MEMB 28 POPC H12R HAL2 0.900000E-01 1.00800 0 + 10670 MEMB 28 POPC H12S HAL2 0.900000E-01 1.00800 0 + 10671 MEMB 28 POPC C213 CTL2 -0.180000 12.0110 0 + 10672 MEMB 28 POPC H13R HAL2 0.900000E-01 1.00800 0 + 10673 MEMB 28 POPC H13S HAL2 0.900000E-01 1.00800 0 + 10674 MEMB 28 POPC C214 CTL2 -0.180000 12.0110 0 + 10675 MEMB 28 POPC H14R HAL2 0.900000E-01 1.00800 0 + 10676 MEMB 28 POPC H14S HAL2 0.900000E-01 1.00800 0 + 10677 MEMB 28 POPC C215 CTL2 -0.180000 12.0110 0 + 10678 MEMB 28 POPC H15R HAL2 0.900000E-01 1.00800 0 + 10679 MEMB 28 POPC H15S HAL2 0.900000E-01 1.00800 0 + 10680 MEMB 28 POPC C216 CTL2 -0.180000 12.0110 0 + 10681 MEMB 28 POPC H16R HAL2 0.900000E-01 1.00800 0 + 10682 MEMB 28 POPC H16S HAL2 0.900000E-01 1.00800 0 + 10683 MEMB 28 POPC C217 CTL2 -0.180000 12.0110 0 + 10684 MEMB 28 POPC H17R HAL2 0.900000E-01 1.00800 0 + 10685 MEMB 28 POPC H17S HAL2 0.900000E-01 1.00800 0 + 10686 MEMB 28 POPC C218 CTL3 -0.270000 12.0110 0 + 10687 MEMB 28 POPC H18R HAL3 0.900000E-01 1.00800 0 + 10688 MEMB 28 POPC H18S HAL3 0.900000E-01 1.00800 0 + 10689 MEMB 28 POPC H18T HAL3 0.900000E-01 1.00800 0 + 10690 MEMB 28 POPC C33 CTL2 -0.180000 12.0110 0 + 10691 MEMB 28 POPC H3X HAL2 0.900000E-01 1.00800 0 + 10692 MEMB 28 POPC H3Y HAL2 0.900000E-01 1.00800 0 + 10693 MEMB 28 POPC C34 CTL2 -0.180000 12.0110 0 + 10694 MEMB 28 POPC H4X HAL2 0.900000E-01 1.00800 0 + 10695 MEMB 28 POPC H4Y HAL2 0.900000E-01 1.00800 0 + 10696 MEMB 28 POPC C35 CTL2 -0.180000 12.0110 0 + 10697 MEMB 28 POPC H5X HAL2 0.900000E-01 1.00800 0 + 10698 MEMB 28 POPC H5Y HAL2 0.900000E-01 1.00800 0 + 10699 MEMB 28 POPC C36 CTL2 -0.180000 12.0110 0 + 10700 MEMB 28 POPC H6X HAL2 0.900000E-01 1.00800 0 + 10701 MEMB 28 POPC H6Y HAL2 0.900000E-01 1.00800 0 + 10702 MEMB 28 POPC C37 CTL2 -0.180000 12.0110 0 + 10703 MEMB 28 POPC H7X HAL2 0.900000E-01 1.00800 0 + 10704 MEMB 28 POPC H7Y HAL2 0.900000E-01 1.00800 0 + 10705 MEMB 28 POPC C38 CTL2 -0.180000 12.0110 0 + 10706 MEMB 28 POPC H8X HAL2 0.900000E-01 1.00800 0 + 10707 MEMB 28 POPC H8Y HAL2 0.900000E-01 1.00800 0 + 10708 MEMB 28 POPC C39 CTL2 -0.180000 12.0110 0 + 10709 MEMB 28 POPC H9X HAL2 0.900000E-01 1.00800 0 + 10710 MEMB 28 POPC H9Y HAL2 0.900000E-01 1.00800 0 + 10711 MEMB 28 POPC C310 CTL2 -0.180000 12.0110 0 + 10712 MEMB 28 POPC H10X HAL2 0.900000E-01 1.00800 0 + 10713 MEMB 28 POPC H10Y HAL2 0.900000E-01 1.00800 0 + 10714 MEMB 28 POPC C311 CTL2 -0.180000 12.0110 0 + 10715 MEMB 28 POPC H11X HAL2 0.900000E-01 1.00800 0 + 10716 MEMB 28 POPC H11Y HAL2 0.900000E-01 1.00800 0 + 10717 MEMB 28 POPC C312 CTL2 -0.180000 12.0110 0 + 10718 MEMB 28 POPC H12X HAL2 0.900000E-01 1.00800 0 + 10719 MEMB 28 POPC H12Y HAL2 0.900000E-01 1.00800 0 + 10720 MEMB 28 POPC C313 CTL2 -0.180000 12.0110 0 + 10721 MEMB 28 POPC H13X HAL2 0.900000E-01 1.00800 0 + 10722 MEMB 28 POPC H13Y HAL2 0.900000E-01 1.00800 0 + 10723 MEMB 28 POPC C314 CTL2 -0.180000 12.0110 0 + 10724 MEMB 28 POPC H14X HAL2 0.900000E-01 1.00800 0 + 10725 MEMB 28 POPC H14Y HAL2 0.900000E-01 1.00800 0 + 10726 MEMB 28 POPC C315 CTL2 -0.180000 12.0110 0 + 10727 MEMB 28 POPC H15X HAL2 0.900000E-01 1.00800 0 + 10728 MEMB 28 POPC H15Y HAL2 0.900000E-01 1.00800 0 + 10729 MEMB 28 POPC C316 CTL3 -0.270000 12.0110 0 + 10730 MEMB 28 POPC H16X HAL3 0.900000E-01 1.00800 0 + 10731 MEMB 28 POPC H16Y HAL3 0.900000E-01 1.00800 0 + 10732 MEMB 28 POPC H16Z HAL3 0.900000E-01 1.00800 0 + 10733 MEMB 29 POPC N NTL -0.600000 14.0070 0 + 10734 MEMB 29 POPC C12 CTL2 -0.100000 12.0110 0 + 10735 MEMB 29 POPC H12A HL 0.250000 1.00800 0 + 10736 MEMB 29 POPC H12B HL 0.250000 1.00800 0 + 10737 MEMB 29 POPC C13 CTL5 -0.350000 12.0110 0 + 10738 MEMB 29 POPC H13A HL 0.250000 1.00800 0 + 10739 MEMB 29 POPC H13B HL 0.250000 1.00800 0 + 10740 MEMB 29 POPC H13C HL 0.250000 1.00800 0 + 10741 MEMB 29 POPC C14 CTL5 -0.350000 12.0110 0 + 10742 MEMB 29 POPC H14A HL 0.250000 1.00800 0 + 10743 MEMB 29 POPC H14B HL 0.250000 1.00800 0 + 10744 MEMB 29 POPC H14C HL 0.250000 1.00800 0 + 10745 MEMB 29 POPC C15 CTL5 -0.350000 12.0110 0 + 10746 MEMB 29 POPC H15A HL 0.250000 1.00800 0 + 10747 MEMB 29 POPC H15B HL 0.250000 1.00800 0 + 10748 MEMB 29 POPC H15C HL 0.250000 1.00800 0 + 10749 MEMB 29 POPC C11 CTL2 -0.800000E-01 12.0110 0 + 10750 MEMB 29 POPC H11A HAL2 0.900000E-01 1.00800 0 + 10751 MEMB 29 POPC H11B HAL2 0.900000E-01 1.00800 0 + 10752 MEMB 29 POPC P PL 1.50000 30.9740 0 + 10753 MEMB 29 POPC O13 O2L -0.780000 15.9994 0 + 10754 MEMB 29 POPC O14 O2L -0.780000 15.9994 0 + 10755 MEMB 29 POPC O12 OSLP -0.570000 15.9994 0 + 10756 MEMB 29 POPC O11 OSLP -0.570000 15.9994 0 + 10757 MEMB 29 POPC C1 CTL2 -0.800000E-01 12.0110 0 + 10758 MEMB 29 POPC HA HAL2 0.900000E-01 1.00800 0 + 10759 MEMB 29 POPC HB HAL2 0.900000E-01 1.00800 0 + 10760 MEMB 29 POPC C2 CTL1 0.170000 12.0110 0 + 10761 MEMB 29 POPC HS HAL1 0.900000E-01 1.00800 0 + 10762 MEMB 29 POPC O21 OSL -0.490000 15.9994 0 + 10763 MEMB 29 POPC C21 CL 0.900000 12.0110 0 + 10764 MEMB 29 POPC O22 OBL -0.630000 15.9994 0 + 10765 MEMB 29 POPC C22 CTL2 -0.220000 12.0110 0 + 10766 MEMB 29 POPC H2R HAL2 0.900000E-01 1.00800 0 + 10767 MEMB 29 POPC H2S HAL2 0.900000E-01 1.00800 0 + 10768 MEMB 29 POPC C3 CTL2 0.800000E-01 12.0110 0 + 10769 MEMB 29 POPC HX HAL2 0.900000E-01 1.00800 0 + 10770 MEMB 29 POPC HY HAL2 0.900000E-01 1.00800 0 + 10771 MEMB 29 POPC O31 OSL -0.490000 15.9994 0 + 10772 MEMB 29 POPC C31 CL 0.900000 12.0110 0 + 10773 MEMB 29 POPC O32 OBL -0.630000 15.9994 0 + 10774 MEMB 29 POPC C32 CTL2 -0.220000 12.0110 0 + 10775 MEMB 29 POPC H2X HAL2 0.900000E-01 1.00800 0 + 10776 MEMB 29 POPC H2Y HAL2 0.900000E-01 1.00800 0 + 10777 MEMB 29 POPC C23 CTL2 -0.180000 12.0110 0 + 10778 MEMB 29 POPC H3R HAL2 0.900000E-01 1.00800 0 + 10779 MEMB 29 POPC H3S HAL2 0.900000E-01 1.00800 0 + 10780 MEMB 29 POPC C24 CTL2 -0.180000 12.0110 0 + 10781 MEMB 29 POPC H4R HAL2 0.900000E-01 1.00800 0 + 10782 MEMB 29 POPC H4S HAL2 0.900000E-01 1.00800 0 + 10783 MEMB 29 POPC C25 CTL2 -0.180000 12.0110 0 + 10784 MEMB 29 POPC H5R HAL2 0.900000E-01 1.00800 0 + 10785 MEMB 29 POPC H5S HAL2 0.900000E-01 1.00800 0 + 10786 MEMB 29 POPC C26 CTL2 -0.180000 12.0110 0 + 10787 MEMB 29 POPC H6R HAL2 0.900000E-01 1.00800 0 + 10788 MEMB 29 POPC H6S HAL2 0.900000E-01 1.00800 0 + 10789 MEMB 29 POPC C27 CTL2 -0.180000 12.0110 0 + 10790 MEMB 29 POPC H7R HAL2 0.900000E-01 1.00800 0 + 10791 MEMB 29 POPC H7S HAL2 0.900000E-01 1.00800 0 + 10792 MEMB 29 POPC C28 CTL2 -0.180000 12.0110 0 + 10793 MEMB 29 POPC H8R HAL2 0.900000E-01 1.00800 0 + 10794 MEMB 29 POPC H8S HAL2 0.900000E-01 1.00800 0 + 10795 MEMB 29 POPC C29 CEL1 -0.150000 12.0110 0 + 10796 MEMB 29 POPC H91 HEL1 0.150000 1.00800 0 + 10797 MEMB 29 POPC C210 CEL1 -0.150000 12.0110 0 + 10798 MEMB 29 POPC H101 HEL1 0.150000 1.00800 0 + 10799 MEMB 29 POPC C211 CTL2 -0.180000 12.0110 0 + 10800 MEMB 29 POPC H11R HAL2 0.900000E-01 1.00800 0 + 10801 MEMB 29 POPC H11S HAL2 0.900000E-01 1.00800 0 + 10802 MEMB 29 POPC C212 CTL2 -0.180000 12.0110 0 + 10803 MEMB 29 POPC H12R HAL2 0.900000E-01 1.00800 0 + 10804 MEMB 29 POPC H12S HAL2 0.900000E-01 1.00800 0 + 10805 MEMB 29 POPC C213 CTL2 -0.180000 12.0110 0 + 10806 MEMB 29 POPC H13R HAL2 0.900000E-01 1.00800 0 + 10807 MEMB 29 POPC H13S HAL2 0.900000E-01 1.00800 0 + 10808 MEMB 29 POPC C214 CTL2 -0.180000 12.0110 0 + 10809 MEMB 29 POPC H14R HAL2 0.900000E-01 1.00800 0 + 10810 MEMB 29 POPC H14S HAL2 0.900000E-01 1.00800 0 + 10811 MEMB 29 POPC C215 CTL2 -0.180000 12.0110 0 + 10812 MEMB 29 POPC H15R HAL2 0.900000E-01 1.00800 0 + 10813 MEMB 29 POPC H15S HAL2 0.900000E-01 1.00800 0 + 10814 MEMB 29 POPC C216 CTL2 -0.180000 12.0110 0 + 10815 MEMB 29 POPC H16R HAL2 0.900000E-01 1.00800 0 + 10816 MEMB 29 POPC H16S HAL2 0.900000E-01 1.00800 0 + 10817 MEMB 29 POPC C217 CTL2 -0.180000 12.0110 0 + 10818 MEMB 29 POPC H17R HAL2 0.900000E-01 1.00800 0 + 10819 MEMB 29 POPC H17S HAL2 0.900000E-01 1.00800 0 + 10820 MEMB 29 POPC C218 CTL3 -0.270000 12.0110 0 + 10821 MEMB 29 POPC H18R HAL3 0.900000E-01 1.00800 0 + 10822 MEMB 29 POPC H18S HAL3 0.900000E-01 1.00800 0 + 10823 MEMB 29 POPC H18T HAL3 0.900000E-01 1.00800 0 + 10824 MEMB 29 POPC C33 CTL2 -0.180000 12.0110 0 + 10825 MEMB 29 POPC H3X HAL2 0.900000E-01 1.00800 0 + 10826 MEMB 29 POPC H3Y HAL2 0.900000E-01 1.00800 0 + 10827 MEMB 29 POPC C34 CTL2 -0.180000 12.0110 0 + 10828 MEMB 29 POPC H4X HAL2 0.900000E-01 1.00800 0 + 10829 MEMB 29 POPC H4Y HAL2 0.900000E-01 1.00800 0 + 10830 MEMB 29 POPC C35 CTL2 -0.180000 12.0110 0 + 10831 MEMB 29 POPC H5X HAL2 0.900000E-01 1.00800 0 + 10832 MEMB 29 POPC H5Y HAL2 0.900000E-01 1.00800 0 + 10833 MEMB 29 POPC C36 CTL2 -0.180000 12.0110 0 + 10834 MEMB 29 POPC H6X HAL2 0.900000E-01 1.00800 0 + 10835 MEMB 29 POPC H6Y HAL2 0.900000E-01 1.00800 0 + 10836 MEMB 29 POPC C37 CTL2 -0.180000 12.0110 0 + 10837 MEMB 29 POPC H7X HAL2 0.900000E-01 1.00800 0 + 10838 MEMB 29 POPC H7Y HAL2 0.900000E-01 1.00800 0 + 10839 MEMB 29 POPC C38 CTL2 -0.180000 12.0110 0 + 10840 MEMB 29 POPC H8X HAL2 0.900000E-01 1.00800 0 + 10841 MEMB 29 POPC H8Y HAL2 0.900000E-01 1.00800 0 + 10842 MEMB 29 POPC C39 CTL2 -0.180000 12.0110 0 + 10843 MEMB 29 POPC H9X HAL2 0.900000E-01 1.00800 0 + 10844 MEMB 29 POPC H9Y HAL2 0.900000E-01 1.00800 0 + 10845 MEMB 29 POPC C310 CTL2 -0.180000 12.0110 0 + 10846 MEMB 29 POPC H10X HAL2 0.900000E-01 1.00800 0 + 10847 MEMB 29 POPC H10Y HAL2 0.900000E-01 1.00800 0 + 10848 MEMB 29 POPC C311 CTL2 -0.180000 12.0110 0 + 10849 MEMB 29 POPC H11X HAL2 0.900000E-01 1.00800 0 + 10850 MEMB 29 POPC H11Y HAL2 0.900000E-01 1.00800 0 + 10851 MEMB 29 POPC C312 CTL2 -0.180000 12.0110 0 + 10852 MEMB 29 POPC H12X HAL2 0.900000E-01 1.00800 0 + 10853 MEMB 29 POPC H12Y HAL2 0.900000E-01 1.00800 0 + 10854 MEMB 29 POPC C313 CTL2 -0.180000 12.0110 0 + 10855 MEMB 29 POPC H13X HAL2 0.900000E-01 1.00800 0 + 10856 MEMB 29 POPC H13Y HAL2 0.900000E-01 1.00800 0 + 10857 MEMB 29 POPC C314 CTL2 -0.180000 12.0110 0 + 10858 MEMB 29 POPC H14X HAL2 0.900000E-01 1.00800 0 + 10859 MEMB 29 POPC H14Y HAL2 0.900000E-01 1.00800 0 + 10860 MEMB 29 POPC C315 CTL2 -0.180000 12.0110 0 + 10861 MEMB 29 POPC H15X HAL2 0.900000E-01 1.00800 0 + 10862 MEMB 29 POPC H15Y HAL2 0.900000E-01 1.00800 0 + 10863 MEMB 29 POPC C316 CTL3 -0.270000 12.0110 0 + 10864 MEMB 29 POPC H16X HAL3 0.900000E-01 1.00800 0 + 10865 MEMB 29 POPC H16Y HAL3 0.900000E-01 1.00800 0 + 10866 MEMB 29 POPC H16Z HAL3 0.900000E-01 1.00800 0 + 10867 MEMB 30 POPC N NTL -0.600000 14.0070 0 + 10868 MEMB 30 POPC C12 CTL2 -0.100000 12.0110 0 + 10869 MEMB 30 POPC H12A HL 0.250000 1.00800 0 + 10870 MEMB 30 POPC H12B HL 0.250000 1.00800 0 + 10871 MEMB 30 POPC C13 CTL5 -0.350000 12.0110 0 + 10872 MEMB 30 POPC H13A HL 0.250000 1.00800 0 + 10873 MEMB 30 POPC H13B HL 0.250000 1.00800 0 + 10874 MEMB 30 POPC H13C HL 0.250000 1.00800 0 + 10875 MEMB 30 POPC C14 CTL5 -0.350000 12.0110 0 + 10876 MEMB 30 POPC H14A HL 0.250000 1.00800 0 + 10877 MEMB 30 POPC H14B HL 0.250000 1.00800 0 + 10878 MEMB 30 POPC H14C HL 0.250000 1.00800 0 + 10879 MEMB 30 POPC C15 CTL5 -0.350000 12.0110 0 + 10880 MEMB 30 POPC H15A HL 0.250000 1.00800 0 + 10881 MEMB 30 POPC H15B HL 0.250000 1.00800 0 + 10882 MEMB 30 POPC H15C HL 0.250000 1.00800 0 + 10883 MEMB 30 POPC C11 CTL2 -0.800000E-01 12.0110 0 + 10884 MEMB 30 POPC H11A HAL2 0.900000E-01 1.00800 0 + 10885 MEMB 30 POPC H11B HAL2 0.900000E-01 1.00800 0 + 10886 MEMB 30 POPC P PL 1.50000 30.9740 0 + 10887 MEMB 30 POPC O13 O2L -0.780000 15.9994 0 + 10888 MEMB 30 POPC O14 O2L -0.780000 15.9994 0 + 10889 MEMB 30 POPC O12 OSLP -0.570000 15.9994 0 + 10890 MEMB 30 POPC O11 OSLP -0.570000 15.9994 0 + 10891 MEMB 30 POPC C1 CTL2 -0.800000E-01 12.0110 0 + 10892 MEMB 30 POPC HA HAL2 0.900000E-01 1.00800 0 + 10893 MEMB 30 POPC HB HAL2 0.900000E-01 1.00800 0 + 10894 MEMB 30 POPC C2 CTL1 0.170000 12.0110 0 + 10895 MEMB 30 POPC HS HAL1 0.900000E-01 1.00800 0 + 10896 MEMB 30 POPC O21 OSL -0.490000 15.9994 0 + 10897 MEMB 30 POPC C21 CL 0.900000 12.0110 0 + 10898 MEMB 30 POPC O22 OBL -0.630000 15.9994 0 + 10899 MEMB 30 POPC C22 CTL2 -0.220000 12.0110 0 + 10900 MEMB 30 POPC H2R HAL2 0.900000E-01 1.00800 0 + 10901 MEMB 30 POPC H2S HAL2 0.900000E-01 1.00800 0 + 10902 MEMB 30 POPC C3 CTL2 0.800000E-01 12.0110 0 + 10903 MEMB 30 POPC HX HAL2 0.900000E-01 1.00800 0 + 10904 MEMB 30 POPC HY HAL2 0.900000E-01 1.00800 0 + 10905 MEMB 30 POPC O31 OSL -0.490000 15.9994 0 + 10906 MEMB 30 POPC C31 CL 0.900000 12.0110 0 + 10907 MEMB 30 POPC O32 OBL -0.630000 15.9994 0 + 10908 MEMB 30 POPC C32 CTL2 -0.220000 12.0110 0 + 10909 MEMB 30 POPC H2X HAL2 0.900000E-01 1.00800 0 + 10910 MEMB 30 POPC H2Y HAL2 0.900000E-01 1.00800 0 + 10911 MEMB 30 POPC C23 CTL2 -0.180000 12.0110 0 + 10912 MEMB 30 POPC H3R HAL2 0.900000E-01 1.00800 0 + 10913 MEMB 30 POPC H3S HAL2 0.900000E-01 1.00800 0 + 10914 MEMB 30 POPC C24 CTL2 -0.180000 12.0110 0 + 10915 MEMB 30 POPC H4R HAL2 0.900000E-01 1.00800 0 + 10916 MEMB 30 POPC H4S HAL2 0.900000E-01 1.00800 0 + 10917 MEMB 30 POPC C25 CTL2 -0.180000 12.0110 0 + 10918 MEMB 30 POPC H5R HAL2 0.900000E-01 1.00800 0 + 10919 MEMB 30 POPC H5S HAL2 0.900000E-01 1.00800 0 + 10920 MEMB 30 POPC C26 CTL2 -0.180000 12.0110 0 + 10921 MEMB 30 POPC H6R HAL2 0.900000E-01 1.00800 0 + 10922 MEMB 30 POPC H6S HAL2 0.900000E-01 1.00800 0 + 10923 MEMB 30 POPC C27 CTL2 -0.180000 12.0110 0 + 10924 MEMB 30 POPC H7R HAL2 0.900000E-01 1.00800 0 + 10925 MEMB 30 POPC H7S HAL2 0.900000E-01 1.00800 0 + 10926 MEMB 30 POPC C28 CTL2 -0.180000 12.0110 0 + 10927 MEMB 30 POPC H8R HAL2 0.900000E-01 1.00800 0 + 10928 MEMB 30 POPC H8S HAL2 0.900000E-01 1.00800 0 + 10929 MEMB 30 POPC C29 CEL1 -0.150000 12.0110 0 + 10930 MEMB 30 POPC H91 HEL1 0.150000 1.00800 0 + 10931 MEMB 30 POPC C210 CEL1 -0.150000 12.0110 0 + 10932 MEMB 30 POPC H101 HEL1 0.150000 1.00800 0 + 10933 MEMB 30 POPC C211 CTL2 -0.180000 12.0110 0 + 10934 MEMB 30 POPC H11R HAL2 0.900000E-01 1.00800 0 + 10935 MEMB 30 POPC H11S HAL2 0.900000E-01 1.00800 0 + 10936 MEMB 30 POPC C212 CTL2 -0.180000 12.0110 0 + 10937 MEMB 30 POPC H12R HAL2 0.900000E-01 1.00800 0 + 10938 MEMB 30 POPC H12S HAL2 0.900000E-01 1.00800 0 + 10939 MEMB 30 POPC C213 CTL2 -0.180000 12.0110 0 + 10940 MEMB 30 POPC H13R HAL2 0.900000E-01 1.00800 0 + 10941 MEMB 30 POPC H13S HAL2 0.900000E-01 1.00800 0 + 10942 MEMB 30 POPC C214 CTL2 -0.180000 12.0110 0 + 10943 MEMB 30 POPC H14R HAL2 0.900000E-01 1.00800 0 + 10944 MEMB 30 POPC H14S HAL2 0.900000E-01 1.00800 0 + 10945 MEMB 30 POPC C215 CTL2 -0.180000 12.0110 0 + 10946 MEMB 30 POPC H15R HAL2 0.900000E-01 1.00800 0 + 10947 MEMB 30 POPC H15S HAL2 0.900000E-01 1.00800 0 + 10948 MEMB 30 POPC C216 CTL2 -0.180000 12.0110 0 + 10949 MEMB 30 POPC H16R HAL2 0.900000E-01 1.00800 0 + 10950 MEMB 30 POPC H16S HAL2 0.900000E-01 1.00800 0 + 10951 MEMB 30 POPC C217 CTL2 -0.180000 12.0110 0 + 10952 MEMB 30 POPC H17R HAL2 0.900000E-01 1.00800 0 + 10953 MEMB 30 POPC H17S HAL2 0.900000E-01 1.00800 0 + 10954 MEMB 30 POPC C218 CTL3 -0.270000 12.0110 0 + 10955 MEMB 30 POPC H18R HAL3 0.900000E-01 1.00800 0 + 10956 MEMB 30 POPC H18S HAL3 0.900000E-01 1.00800 0 + 10957 MEMB 30 POPC H18T HAL3 0.900000E-01 1.00800 0 + 10958 MEMB 30 POPC C33 CTL2 -0.180000 12.0110 0 + 10959 MEMB 30 POPC H3X HAL2 0.900000E-01 1.00800 0 + 10960 MEMB 30 POPC H3Y HAL2 0.900000E-01 1.00800 0 + 10961 MEMB 30 POPC C34 CTL2 -0.180000 12.0110 0 + 10962 MEMB 30 POPC H4X HAL2 0.900000E-01 1.00800 0 + 10963 MEMB 30 POPC H4Y HAL2 0.900000E-01 1.00800 0 + 10964 MEMB 30 POPC C35 CTL2 -0.180000 12.0110 0 + 10965 MEMB 30 POPC H5X HAL2 0.900000E-01 1.00800 0 + 10966 MEMB 30 POPC H5Y HAL2 0.900000E-01 1.00800 0 + 10967 MEMB 30 POPC C36 CTL2 -0.180000 12.0110 0 + 10968 MEMB 30 POPC H6X HAL2 0.900000E-01 1.00800 0 + 10969 MEMB 30 POPC H6Y HAL2 0.900000E-01 1.00800 0 + 10970 MEMB 30 POPC C37 CTL2 -0.180000 12.0110 0 + 10971 MEMB 30 POPC H7X HAL2 0.900000E-01 1.00800 0 + 10972 MEMB 30 POPC H7Y HAL2 0.900000E-01 1.00800 0 + 10973 MEMB 30 POPC C38 CTL2 -0.180000 12.0110 0 + 10974 MEMB 30 POPC H8X HAL2 0.900000E-01 1.00800 0 + 10975 MEMB 30 POPC H8Y HAL2 0.900000E-01 1.00800 0 + 10976 MEMB 30 POPC C39 CTL2 -0.180000 12.0110 0 + 10977 MEMB 30 POPC H9X HAL2 0.900000E-01 1.00800 0 + 10978 MEMB 30 POPC H9Y HAL2 0.900000E-01 1.00800 0 + 10979 MEMB 30 POPC C310 CTL2 -0.180000 12.0110 0 + 10980 MEMB 30 POPC H10X HAL2 0.900000E-01 1.00800 0 + 10981 MEMB 30 POPC H10Y HAL2 0.900000E-01 1.00800 0 + 10982 MEMB 30 POPC C311 CTL2 -0.180000 12.0110 0 + 10983 MEMB 30 POPC H11X HAL2 0.900000E-01 1.00800 0 + 10984 MEMB 30 POPC H11Y HAL2 0.900000E-01 1.00800 0 + 10985 MEMB 30 POPC C312 CTL2 -0.180000 12.0110 0 + 10986 MEMB 30 POPC H12X HAL2 0.900000E-01 1.00800 0 + 10987 MEMB 30 POPC H12Y HAL2 0.900000E-01 1.00800 0 + 10988 MEMB 30 POPC C313 CTL2 -0.180000 12.0110 0 + 10989 MEMB 30 POPC H13X HAL2 0.900000E-01 1.00800 0 + 10990 MEMB 30 POPC H13Y HAL2 0.900000E-01 1.00800 0 + 10991 MEMB 30 POPC C314 CTL2 -0.180000 12.0110 0 + 10992 MEMB 30 POPC H14X HAL2 0.900000E-01 1.00800 0 + 10993 MEMB 30 POPC H14Y HAL2 0.900000E-01 1.00800 0 + 10994 MEMB 30 POPC C315 CTL2 -0.180000 12.0110 0 + 10995 MEMB 30 POPC H15X HAL2 0.900000E-01 1.00800 0 + 10996 MEMB 30 POPC H15Y HAL2 0.900000E-01 1.00800 0 + 10997 MEMB 30 POPC C316 CTL3 -0.270000 12.0110 0 + 10998 MEMB 30 POPC H16X HAL3 0.900000E-01 1.00800 0 + 10999 MEMB 30 POPC H16Y HAL3 0.900000E-01 1.00800 0 + 11000 MEMB 30 POPC H16Z HAL3 0.900000E-01 1.00800 0 + 11001 MEMB 31 POPC N NTL -0.600000 14.0070 0 + 11002 MEMB 31 POPC C12 CTL2 -0.100000 12.0110 0 + 11003 MEMB 31 POPC H12A HL 0.250000 1.00800 0 + 11004 MEMB 31 POPC H12B HL 0.250000 1.00800 0 + 11005 MEMB 31 POPC C13 CTL5 -0.350000 12.0110 0 + 11006 MEMB 31 POPC H13A HL 0.250000 1.00800 0 + 11007 MEMB 31 POPC H13B HL 0.250000 1.00800 0 + 11008 MEMB 31 POPC H13C HL 0.250000 1.00800 0 + 11009 MEMB 31 POPC C14 CTL5 -0.350000 12.0110 0 + 11010 MEMB 31 POPC H14A HL 0.250000 1.00800 0 + 11011 MEMB 31 POPC H14B HL 0.250000 1.00800 0 + 11012 MEMB 31 POPC H14C HL 0.250000 1.00800 0 + 11013 MEMB 31 POPC C15 CTL5 -0.350000 12.0110 0 + 11014 MEMB 31 POPC H15A HL 0.250000 1.00800 0 + 11015 MEMB 31 POPC H15B HL 0.250000 1.00800 0 + 11016 MEMB 31 POPC H15C HL 0.250000 1.00800 0 + 11017 MEMB 31 POPC C11 CTL2 -0.800000E-01 12.0110 0 + 11018 MEMB 31 POPC H11A HAL2 0.900000E-01 1.00800 0 + 11019 MEMB 31 POPC H11B HAL2 0.900000E-01 1.00800 0 + 11020 MEMB 31 POPC P PL 1.50000 30.9740 0 + 11021 MEMB 31 POPC O13 O2L -0.780000 15.9994 0 + 11022 MEMB 31 POPC O14 O2L -0.780000 15.9994 0 + 11023 MEMB 31 POPC O12 OSLP -0.570000 15.9994 0 + 11024 MEMB 31 POPC O11 OSLP -0.570000 15.9994 0 + 11025 MEMB 31 POPC C1 CTL2 -0.800000E-01 12.0110 0 + 11026 MEMB 31 POPC HA HAL2 0.900000E-01 1.00800 0 + 11027 MEMB 31 POPC HB HAL2 0.900000E-01 1.00800 0 + 11028 MEMB 31 POPC C2 CTL1 0.170000 12.0110 0 + 11029 MEMB 31 POPC HS HAL1 0.900000E-01 1.00800 0 + 11030 MEMB 31 POPC O21 OSL -0.490000 15.9994 0 + 11031 MEMB 31 POPC C21 CL 0.900000 12.0110 0 + 11032 MEMB 31 POPC O22 OBL -0.630000 15.9994 0 + 11033 MEMB 31 POPC C22 CTL2 -0.220000 12.0110 0 + 11034 MEMB 31 POPC H2R HAL2 0.900000E-01 1.00800 0 + 11035 MEMB 31 POPC H2S HAL2 0.900000E-01 1.00800 0 + 11036 MEMB 31 POPC C3 CTL2 0.800000E-01 12.0110 0 + 11037 MEMB 31 POPC HX HAL2 0.900000E-01 1.00800 0 + 11038 MEMB 31 POPC HY HAL2 0.900000E-01 1.00800 0 + 11039 MEMB 31 POPC O31 OSL -0.490000 15.9994 0 + 11040 MEMB 31 POPC C31 CL 0.900000 12.0110 0 + 11041 MEMB 31 POPC O32 OBL -0.630000 15.9994 0 + 11042 MEMB 31 POPC C32 CTL2 -0.220000 12.0110 0 + 11043 MEMB 31 POPC H2X HAL2 0.900000E-01 1.00800 0 + 11044 MEMB 31 POPC H2Y HAL2 0.900000E-01 1.00800 0 + 11045 MEMB 31 POPC C23 CTL2 -0.180000 12.0110 0 + 11046 MEMB 31 POPC H3R HAL2 0.900000E-01 1.00800 0 + 11047 MEMB 31 POPC H3S HAL2 0.900000E-01 1.00800 0 + 11048 MEMB 31 POPC C24 CTL2 -0.180000 12.0110 0 + 11049 MEMB 31 POPC H4R HAL2 0.900000E-01 1.00800 0 + 11050 MEMB 31 POPC H4S HAL2 0.900000E-01 1.00800 0 + 11051 MEMB 31 POPC C25 CTL2 -0.180000 12.0110 0 + 11052 MEMB 31 POPC H5R HAL2 0.900000E-01 1.00800 0 + 11053 MEMB 31 POPC H5S HAL2 0.900000E-01 1.00800 0 + 11054 MEMB 31 POPC C26 CTL2 -0.180000 12.0110 0 + 11055 MEMB 31 POPC H6R HAL2 0.900000E-01 1.00800 0 + 11056 MEMB 31 POPC H6S HAL2 0.900000E-01 1.00800 0 + 11057 MEMB 31 POPC C27 CTL2 -0.180000 12.0110 0 + 11058 MEMB 31 POPC H7R HAL2 0.900000E-01 1.00800 0 + 11059 MEMB 31 POPC H7S HAL2 0.900000E-01 1.00800 0 + 11060 MEMB 31 POPC C28 CTL2 -0.180000 12.0110 0 + 11061 MEMB 31 POPC H8R HAL2 0.900000E-01 1.00800 0 + 11062 MEMB 31 POPC H8S HAL2 0.900000E-01 1.00800 0 + 11063 MEMB 31 POPC C29 CEL1 -0.150000 12.0110 0 + 11064 MEMB 31 POPC H91 HEL1 0.150000 1.00800 0 + 11065 MEMB 31 POPC C210 CEL1 -0.150000 12.0110 0 + 11066 MEMB 31 POPC H101 HEL1 0.150000 1.00800 0 + 11067 MEMB 31 POPC C211 CTL2 -0.180000 12.0110 0 + 11068 MEMB 31 POPC H11R HAL2 0.900000E-01 1.00800 0 + 11069 MEMB 31 POPC H11S HAL2 0.900000E-01 1.00800 0 + 11070 MEMB 31 POPC C212 CTL2 -0.180000 12.0110 0 + 11071 MEMB 31 POPC H12R HAL2 0.900000E-01 1.00800 0 + 11072 MEMB 31 POPC H12S HAL2 0.900000E-01 1.00800 0 + 11073 MEMB 31 POPC C213 CTL2 -0.180000 12.0110 0 + 11074 MEMB 31 POPC H13R HAL2 0.900000E-01 1.00800 0 + 11075 MEMB 31 POPC H13S HAL2 0.900000E-01 1.00800 0 + 11076 MEMB 31 POPC C214 CTL2 -0.180000 12.0110 0 + 11077 MEMB 31 POPC H14R HAL2 0.900000E-01 1.00800 0 + 11078 MEMB 31 POPC H14S HAL2 0.900000E-01 1.00800 0 + 11079 MEMB 31 POPC C215 CTL2 -0.180000 12.0110 0 + 11080 MEMB 31 POPC H15R HAL2 0.900000E-01 1.00800 0 + 11081 MEMB 31 POPC H15S HAL2 0.900000E-01 1.00800 0 + 11082 MEMB 31 POPC C216 CTL2 -0.180000 12.0110 0 + 11083 MEMB 31 POPC H16R HAL2 0.900000E-01 1.00800 0 + 11084 MEMB 31 POPC H16S HAL2 0.900000E-01 1.00800 0 + 11085 MEMB 31 POPC C217 CTL2 -0.180000 12.0110 0 + 11086 MEMB 31 POPC H17R HAL2 0.900000E-01 1.00800 0 + 11087 MEMB 31 POPC H17S HAL2 0.900000E-01 1.00800 0 + 11088 MEMB 31 POPC C218 CTL3 -0.270000 12.0110 0 + 11089 MEMB 31 POPC H18R HAL3 0.900000E-01 1.00800 0 + 11090 MEMB 31 POPC H18S HAL3 0.900000E-01 1.00800 0 + 11091 MEMB 31 POPC H18T HAL3 0.900000E-01 1.00800 0 + 11092 MEMB 31 POPC C33 CTL2 -0.180000 12.0110 0 + 11093 MEMB 31 POPC H3X HAL2 0.900000E-01 1.00800 0 + 11094 MEMB 31 POPC H3Y HAL2 0.900000E-01 1.00800 0 + 11095 MEMB 31 POPC C34 CTL2 -0.180000 12.0110 0 + 11096 MEMB 31 POPC H4X HAL2 0.900000E-01 1.00800 0 + 11097 MEMB 31 POPC H4Y HAL2 0.900000E-01 1.00800 0 + 11098 MEMB 31 POPC C35 CTL2 -0.180000 12.0110 0 + 11099 MEMB 31 POPC H5X HAL2 0.900000E-01 1.00800 0 + 11100 MEMB 31 POPC H5Y HAL2 0.900000E-01 1.00800 0 + 11101 MEMB 31 POPC C36 CTL2 -0.180000 12.0110 0 + 11102 MEMB 31 POPC H6X HAL2 0.900000E-01 1.00800 0 + 11103 MEMB 31 POPC H6Y HAL2 0.900000E-01 1.00800 0 + 11104 MEMB 31 POPC C37 CTL2 -0.180000 12.0110 0 + 11105 MEMB 31 POPC H7X HAL2 0.900000E-01 1.00800 0 + 11106 MEMB 31 POPC H7Y HAL2 0.900000E-01 1.00800 0 + 11107 MEMB 31 POPC C38 CTL2 -0.180000 12.0110 0 + 11108 MEMB 31 POPC H8X HAL2 0.900000E-01 1.00800 0 + 11109 MEMB 31 POPC H8Y HAL2 0.900000E-01 1.00800 0 + 11110 MEMB 31 POPC C39 CTL2 -0.180000 12.0110 0 + 11111 MEMB 31 POPC H9X HAL2 0.900000E-01 1.00800 0 + 11112 MEMB 31 POPC H9Y HAL2 0.900000E-01 1.00800 0 + 11113 MEMB 31 POPC C310 CTL2 -0.180000 12.0110 0 + 11114 MEMB 31 POPC H10X HAL2 0.900000E-01 1.00800 0 + 11115 MEMB 31 POPC H10Y HAL2 0.900000E-01 1.00800 0 + 11116 MEMB 31 POPC C311 CTL2 -0.180000 12.0110 0 + 11117 MEMB 31 POPC H11X HAL2 0.900000E-01 1.00800 0 + 11118 MEMB 31 POPC H11Y HAL2 0.900000E-01 1.00800 0 + 11119 MEMB 31 POPC C312 CTL2 -0.180000 12.0110 0 + 11120 MEMB 31 POPC H12X HAL2 0.900000E-01 1.00800 0 + 11121 MEMB 31 POPC H12Y HAL2 0.900000E-01 1.00800 0 + 11122 MEMB 31 POPC C313 CTL2 -0.180000 12.0110 0 + 11123 MEMB 31 POPC H13X HAL2 0.900000E-01 1.00800 0 + 11124 MEMB 31 POPC H13Y HAL2 0.900000E-01 1.00800 0 + 11125 MEMB 31 POPC C314 CTL2 -0.180000 12.0110 0 + 11126 MEMB 31 POPC H14X HAL2 0.900000E-01 1.00800 0 + 11127 MEMB 31 POPC H14Y HAL2 0.900000E-01 1.00800 0 + 11128 MEMB 31 POPC C315 CTL2 -0.180000 12.0110 0 + 11129 MEMB 31 POPC H15X HAL2 0.900000E-01 1.00800 0 + 11130 MEMB 31 POPC H15Y HAL2 0.900000E-01 1.00800 0 + 11131 MEMB 31 POPC C316 CTL3 -0.270000 12.0110 0 + 11132 MEMB 31 POPC H16X HAL3 0.900000E-01 1.00800 0 + 11133 MEMB 31 POPC H16Y HAL3 0.900000E-01 1.00800 0 + 11134 MEMB 31 POPC H16Z HAL3 0.900000E-01 1.00800 0 + 11135 MEMB 32 POPC N NTL -0.600000 14.0070 0 + 11136 MEMB 32 POPC C12 CTL2 -0.100000 12.0110 0 + 11137 MEMB 32 POPC H12A HL 0.250000 1.00800 0 + 11138 MEMB 32 POPC H12B HL 0.250000 1.00800 0 + 11139 MEMB 32 POPC C13 CTL5 -0.350000 12.0110 0 + 11140 MEMB 32 POPC H13A HL 0.250000 1.00800 0 + 11141 MEMB 32 POPC H13B HL 0.250000 1.00800 0 + 11142 MEMB 32 POPC H13C HL 0.250000 1.00800 0 + 11143 MEMB 32 POPC C14 CTL5 -0.350000 12.0110 0 + 11144 MEMB 32 POPC H14A HL 0.250000 1.00800 0 + 11145 MEMB 32 POPC H14B HL 0.250000 1.00800 0 + 11146 MEMB 32 POPC H14C HL 0.250000 1.00800 0 + 11147 MEMB 32 POPC C15 CTL5 -0.350000 12.0110 0 + 11148 MEMB 32 POPC H15A HL 0.250000 1.00800 0 + 11149 MEMB 32 POPC H15B HL 0.250000 1.00800 0 + 11150 MEMB 32 POPC H15C HL 0.250000 1.00800 0 + 11151 MEMB 32 POPC C11 CTL2 -0.800000E-01 12.0110 0 + 11152 MEMB 32 POPC H11A HAL2 0.900000E-01 1.00800 0 + 11153 MEMB 32 POPC H11B HAL2 0.900000E-01 1.00800 0 + 11154 MEMB 32 POPC P PL 1.50000 30.9740 0 + 11155 MEMB 32 POPC O13 O2L -0.780000 15.9994 0 + 11156 MEMB 32 POPC O14 O2L -0.780000 15.9994 0 + 11157 MEMB 32 POPC O12 OSLP -0.570000 15.9994 0 + 11158 MEMB 32 POPC O11 OSLP -0.570000 15.9994 0 + 11159 MEMB 32 POPC C1 CTL2 -0.800000E-01 12.0110 0 + 11160 MEMB 32 POPC HA HAL2 0.900000E-01 1.00800 0 + 11161 MEMB 32 POPC HB HAL2 0.900000E-01 1.00800 0 + 11162 MEMB 32 POPC C2 CTL1 0.170000 12.0110 0 + 11163 MEMB 32 POPC HS HAL1 0.900000E-01 1.00800 0 + 11164 MEMB 32 POPC O21 OSL -0.490000 15.9994 0 + 11165 MEMB 32 POPC C21 CL 0.900000 12.0110 0 + 11166 MEMB 32 POPC O22 OBL -0.630000 15.9994 0 + 11167 MEMB 32 POPC C22 CTL2 -0.220000 12.0110 0 + 11168 MEMB 32 POPC H2R HAL2 0.900000E-01 1.00800 0 + 11169 MEMB 32 POPC H2S HAL2 0.900000E-01 1.00800 0 + 11170 MEMB 32 POPC C3 CTL2 0.800000E-01 12.0110 0 + 11171 MEMB 32 POPC HX HAL2 0.900000E-01 1.00800 0 + 11172 MEMB 32 POPC HY HAL2 0.900000E-01 1.00800 0 + 11173 MEMB 32 POPC O31 OSL -0.490000 15.9994 0 + 11174 MEMB 32 POPC C31 CL 0.900000 12.0110 0 + 11175 MEMB 32 POPC O32 OBL -0.630000 15.9994 0 + 11176 MEMB 32 POPC C32 CTL2 -0.220000 12.0110 0 + 11177 MEMB 32 POPC H2X HAL2 0.900000E-01 1.00800 0 + 11178 MEMB 32 POPC H2Y HAL2 0.900000E-01 1.00800 0 + 11179 MEMB 32 POPC C23 CTL2 -0.180000 12.0110 0 + 11180 MEMB 32 POPC H3R HAL2 0.900000E-01 1.00800 0 + 11181 MEMB 32 POPC H3S HAL2 0.900000E-01 1.00800 0 + 11182 MEMB 32 POPC C24 CTL2 -0.180000 12.0110 0 + 11183 MEMB 32 POPC H4R HAL2 0.900000E-01 1.00800 0 + 11184 MEMB 32 POPC H4S HAL2 0.900000E-01 1.00800 0 + 11185 MEMB 32 POPC C25 CTL2 -0.180000 12.0110 0 + 11186 MEMB 32 POPC H5R HAL2 0.900000E-01 1.00800 0 + 11187 MEMB 32 POPC H5S HAL2 0.900000E-01 1.00800 0 + 11188 MEMB 32 POPC C26 CTL2 -0.180000 12.0110 0 + 11189 MEMB 32 POPC H6R HAL2 0.900000E-01 1.00800 0 + 11190 MEMB 32 POPC H6S HAL2 0.900000E-01 1.00800 0 + 11191 MEMB 32 POPC C27 CTL2 -0.180000 12.0110 0 + 11192 MEMB 32 POPC H7R HAL2 0.900000E-01 1.00800 0 + 11193 MEMB 32 POPC H7S HAL2 0.900000E-01 1.00800 0 + 11194 MEMB 32 POPC C28 CTL2 -0.180000 12.0110 0 + 11195 MEMB 32 POPC H8R HAL2 0.900000E-01 1.00800 0 + 11196 MEMB 32 POPC H8S HAL2 0.900000E-01 1.00800 0 + 11197 MEMB 32 POPC C29 CEL1 -0.150000 12.0110 0 + 11198 MEMB 32 POPC H91 HEL1 0.150000 1.00800 0 + 11199 MEMB 32 POPC C210 CEL1 -0.150000 12.0110 0 + 11200 MEMB 32 POPC H101 HEL1 0.150000 1.00800 0 + 11201 MEMB 32 POPC C211 CTL2 -0.180000 12.0110 0 + 11202 MEMB 32 POPC H11R HAL2 0.900000E-01 1.00800 0 + 11203 MEMB 32 POPC H11S HAL2 0.900000E-01 1.00800 0 + 11204 MEMB 32 POPC C212 CTL2 -0.180000 12.0110 0 + 11205 MEMB 32 POPC H12R HAL2 0.900000E-01 1.00800 0 + 11206 MEMB 32 POPC H12S HAL2 0.900000E-01 1.00800 0 + 11207 MEMB 32 POPC C213 CTL2 -0.180000 12.0110 0 + 11208 MEMB 32 POPC H13R HAL2 0.900000E-01 1.00800 0 + 11209 MEMB 32 POPC H13S HAL2 0.900000E-01 1.00800 0 + 11210 MEMB 32 POPC C214 CTL2 -0.180000 12.0110 0 + 11211 MEMB 32 POPC H14R HAL2 0.900000E-01 1.00800 0 + 11212 MEMB 32 POPC H14S HAL2 0.900000E-01 1.00800 0 + 11213 MEMB 32 POPC C215 CTL2 -0.180000 12.0110 0 + 11214 MEMB 32 POPC H15R HAL2 0.900000E-01 1.00800 0 + 11215 MEMB 32 POPC H15S HAL2 0.900000E-01 1.00800 0 + 11216 MEMB 32 POPC C216 CTL2 -0.180000 12.0110 0 + 11217 MEMB 32 POPC H16R HAL2 0.900000E-01 1.00800 0 + 11218 MEMB 32 POPC H16S HAL2 0.900000E-01 1.00800 0 + 11219 MEMB 32 POPC C217 CTL2 -0.180000 12.0110 0 + 11220 MEMB 32 POPC H17R HAL2 0.900000E-01 1.00800 0 + 11221 MEMB 32 POPC H17S HAL2 0.900000E-01 1.00800 0 + 11222 MEMB 32 POPC C218 CTL3 -0.270000 12.0110 0 + 11223 MEMB 32 POPC H18R HAL3 0.900000E-01 1.00800 0 + 11224 MEMB 32 POPC H18S HAL3 0.900000E-01 1.00800 0 + 11225 MEMB 32 POPC H18T HAL3 0.900000E-01 1.00800 0 + 11226 MEMB 32 POPC C33 CTL2 -0.180000 12.0110 0 + 11227 MEMB 32 POPC H3X HAL2 0.900000E-01 1.00800 0 + 11228 MEMB 32 POPC H3Y HAL2 0.900000E-01 1.00800 0 + 11229 MEMB 32 POPC C34 CTL2 -0.180000 12.0110 0 + 11230 MEMB 32 POPC H4X HAL2 0.900000E-01 1.00800 0 + 11231 MEMB 32 POPC H4Y HAL2 0.900000E-01 1.00800 0 + 11232 MEMB 32 POPC C35 CTL2 -0.180000 12.0110 0 + 11233 MEMB 32 POPC H5X HAL2 0.900000E-01 1.00800 0 + 11234 MEMB 32 POPC H5Y HAL2 0.900000E-01 1.00800 0 + 11235 MEMB 32 POPC C36 CTL2 -0.180000 12.0110 0 + 11236 MEMB 32 POPC H6X HAL2 0.900000E-01 1.00800 0 + 11237 MEMB 32 POPC H6Y HAL2 0.900000E-01 1.00800 0 + 11238 MEMB 32 POPC C37 CTL2 -0.180000 12.0110 0 + 11239 MEMB 32 POPC H7X HAL2 0.900000E-01 1.00800 0 + 11240 MEMB 32 POPC H7Y HAL2 0.900000E-01 1.00800 0 + 11241 MEMB 32 POPC C38 CTL2 -0.180000 12.0110 0 + 11242 MEMB 32 POPC H8X HAL2 0.900000E-01 1.00800 0 + 11243 MEMB 32 POPC H8Y HAL2 0.900000E-01 1.00800 0 + 11244 MEMB 32 POPC C39 CTL2 -0.180000 12.0110 0 + 11245 MEMB 32 POPC H9X HAL2 0.900000E-01 1.00800 0 + 11246 MEMB 32 POPC H9Y HAL2 0.900000E-01 1.00800 0 + 11247 MEMB 32 POPC C310 CTL2 -0.180000 12.0110 0 + 11248 MEMB 32 POPC H10X HAL2 0.900000E-01 1.00800 0 + 11249 MEMB 32 POPC H10Y HAL2 0.900000E-01 1.00800 0 + 11250 MEMB 32 POPC C311 CTL2 -0.180000 12.0110 0 + 11251 MEMB 32 POPC H11X HAL2 0.900000E-01 1.00800 0 + 11252 MEMB 32 POPC H11Y HAL2 0.900000E-01 1.00800 0 + 11253 MEMB 32 POPC C312 CTL2 -0.180000 12.0110 0 + 11254 MEMB 32 POPC H12X HAL2 0.900000E-01 1.00800 0 + 11255 MEMB 32 POPC H12Y HAL2 0.900000E-01 1.00800 0 + 11256 MEMB 32 POPC C313 CTL2 -0.180000 12.0110 0 + 11257 MEMB 32 POPC H13X HAL2 0.900000E-01 1.00800 0 + 11258 MEMB 32 POPC H13Y HAL2 0.900000E-01 1.00800 0 + 11259 MEMB 32 POPC C314 CTL2 -0.180000 12.0110 0 + 11260 MEMB 32 POPC H14X HAL2 0.900000E-01 1.00800 0 + 11261 MEMB 32 POPC H14Y HAL2 0.900000E-01 1.00800 0 + 11262 MEMB 32 POPC C315 CTL2 -0.180000 12.0110 0 + 11263 MEMB 32 POPC H15X HAL2 0.900000E-01 1.00800 0 + 11264 MEMB 32 POPC H15Y HAL2 0.900000E-01 1.00800 0 + 11265 MEMB 32 POPC C316 CTL3 -0.270000 12.0110 0 + 11266 MEMB 32 POPC H16X HAL3 0.900000E-01 1.00800 0 + 11267 MEMB 32 POPC H16Y HAL3 0.900000E-01 1.00800 0 + 11268 MEMB 32 POPC H16Z HAL3 0.900000E-01 1.00800 0 + 11269 MEMB 33 POPC N NTL -0.600000 14.0070 0 + 11270 MEMB 33 POPC C12 CTL2 -0.100000 12.0110 0 + 11271 MEMB 33 POPC H12A HL 0.250000 1.00800 0 + 11272 MEMB 33 POPC H12B HL 0.250000 1.00800 0 + 11273 MEMB 33 POPC C13 CTL5 -0.350000 12.0110 0 + 11274 MEMB 33 POPC H13A HL 0.250000 1.00800 0 + 11275 MEMB 33 POPC H13B HL 0.250000 1.00800 0 + 11276 MEMB 33 POPC H13C HL 0.250000 1.00800 0 + 11277 MEMB 33 POPC C14 CTL5 -0.350000 12.0110 0 + 11278 MEMB 33 POPC H14A HL 0.250000 1.00800 0 + 11279 MEMB 33 POPC H14B HL 0.250000 1.00800 0 + 11280 MEMB 33 POPC H14C HL 0.250000 1.00800 0 + 11281 MEMB 33 POPC C15 CTL5 -0.350000 12.0110 0 + 11282 MEMB 33 POPC H15A HL 0.250000 1.00800 0 + 11283 MEMB 33 POPC H15B HL 0.250000 1.00800 0 + 11284 MEMB 33 POPC H15C HL 0.250000 1.00800 0 + 11285 MEMB 33 POPC C11 CTL2 -0.800000E-01 12.0110 0 + 11286 MEMB 33 POPC H11A HAL2 0.900000E-01 1.00800 0 + 11287 MEMB 33 POPC H11B HAL2 0.900000E-01 1.00800 0 + 11288 MEMB 33 POPC P PL 1.50000 30.9740 0 + 11289 MEMB 33 POPC O13 O2L -0.780000 15.9994 0 + 11290 MEMB 33 POPC O14 O2L -0.780000 15.9994 0 + 11291 MEMB 33 POPC O12 OSLP -0.570000 15.9994 0 + 11292 MEMB 33 POPC O11 OSLP -0.570000 15.9994 0 + 11293 MEMB 33 POPC C1 CTL2 -0.800000E-01 12.0110 0 + 11294 MEMB 33 POPC HA HAL2 0.900000E-01 1.00800 0 + 11295 MEMB 33 POPC HB HAL2 0.900000E-01 1.00800 0 + 11296 MEMB 33 POPC C2 CTL1 0.170000 12.0110 0 + 11297 MEMB 33 POPC HS HAL1 0.900000E-01 1.00800 0 + 11298 MEMB 33 POPC O21 OSL -0.490000 15.9994 0 + 11299 MEMB 33 POPC C21 CL 0.900000 12.0110 0 + 11300 MEMB 33 POPC O22 OBL -0.630000 15.9994 0 + 11301 MEMB 33 POPC C22 CTL2 -0.220000 12.0110 0 + 11302 MEMB 33 POPC H2R HAL2 0.900000E-01 1.00800 0 + 11303 MEMB 33 POPC H2S HAL2 0.900000E-01 1.00800 0 + 11304 MEMB 33 POPC C3 CTL2 0.800000E-01 12.0110 0 + 11305 MEMB 33 POPC HX HAL2 0.900000E-01 1.00800 0 + 11306 MEMB 33 POPC HY HAL2 0.900000E-01 1.00800 0 + 11307 MEMB 33 POPC O31 OSL -0.490000 15.9994 0 + 11308 MEMB 33 POPC C31 CL 0.900000 12.0110 0 + 11309 MEMB 33 POPC O32 OBL -0.630000 15.9994 0 + 11310 MEMB 33 POPC C32 CTL2 -0.220000 12.0110 0 + 11311 MEMB 33 POPC H2X HAL2 0.900000E-01 1.00800 0 + 11312 MEMB 33 POPC H2Y HAL2 0.900000E-01 1.00800 0 + 11313 MEMB 33 POPC C23 CTL2 -0.180000 12.0110 0 + 11314 MEMB 33 POPC H3R HAL2 0.900000E-01 1.00800 0 + 11315 MEMB 33 POPC H3S HAL2 0.900000E-01 1.00800 0 + 11316 MEMB 33 POPC C24 CTL2 -0.180000 12.0110 0 + 11317 MEMB 33 POPC H4R HAL2 0.900000E-01 1.00800 0 + 11318 MEMB 33 POPC H4S HAL2 0.900000E-01 1.00800 0 + 11319 MEMB 33 POPC C25 CTL2 -0.180000 12.0110 0 + 11320 MEMB 33 POPC H5R HAL2 0.900000E-01 1.00800 0 + 11321 MEMB 33 POPC H5S HAL2 0.900000E-01 1.00800 0 + 11322 MEMB 33 POPC C26 CTL2 -0.180000 12.0110 0 + 11323 MEMB 33 POPC H6R HAL2 0.900000E-01 1.00800 0 + 11324 MEMB 33 POPC H6S HAL2 0.900000E-01 1.00800 0 + 11325 MEMB 33 POPC C27 CTL2 -0.180000 12.0110 0 + 11326 MEMB 33 POPC H7R HAL2 0.900000E-01 1.00800 0 + 11327 MEMB 33 POPC H7S HAL2 0.900000E-01 1.00800 0 + 11328 MEMB 33 POPC C28 CTL2 -0.180000 12.0110 0 + 11329 MEMB 33 POPC H8R HAL2 0.900000E-01 1.00800 0 + 11330 MEMB 33 POPC H8S HAL2 0.900000E-01 1.00800 0 + 11331 MEMB 33 POPC C29 CEL1 -0.150000 12.0110 0 + 11332 MEMB 33 POPC H91 HEL1 0.150000 1.00800 0 + 11333 MEMB 33 POPC C210 CEL1 -0.150000 12.0110 0 + 11334 MEMB 33 POPC H101 HEL1 0.150000 1.00800 0 + 11335 MEMB 33 POPC C211 CTL2 -0.180000 12.0110 0 + 11336 MEMB 33 POPC H11R HAL2 0.900000E-01 1.00800 0 + 11337 MEMB 33 POPC H11S HAL2 0.900000E-01 1.00800 0 + 11338 MEMB 33 POPC C212 CTL2 -0.180000 12.0110 0 + 11339 MEMB 33 POPC H12R HAL2 0.900000E-01 1.00800 0 + 11340 MEMB 33 POPC H12S HAL2 0.900000E-01 1.00800 0 + 11341 MEMB 33 POPC C213 CTL2 -0.180000 12.0110 0 + 11342 MEMB 33 POPC H13R HAL2 0.900000E-01 1.00800 0 + 11343 MEMB 33 POPC H13S HAL2 0.900000E-01 1.00800 0 + 11344 MEMB 33 POPC C214 CTL2 -0.180000 12.0110 0 + 11345 MEMB 33 POPC H14R HAL2 0.900000E-01 1.00800 0 + 11346 MEMB 33 POPC H14S HAL2 0.900000E-01 1.00800 0 + 11347 MEMB 33 POPC C215 CTL2 -0.180000 12.0110 0 + 11348 MEMB 33 POPC H15R HAL2 0.900000E-01 1.00800 0 + 11349 MEMB 33 POPC H15S HAL2 0.900000E-01 1.00800 0 + 11350 MEMB 33 POPC C216 CTL2 -0.180000 12.0110 0 + 11351 MEMB 33 POPC H16R HAL2 0.900000E-01 1.00800 0 + 11352 MEMB 33 POPC H16S HAL2 0.900000E-01 1.00800 0 + 11353 MEMB 33 POPC C217 CTL2 -0.180000 12.0110 0 + 11354 MEMB 33 POPC H17R HAL2 0.900000E-01 1.00800 0 + 11355 MEMB 33 POPC H17S HAL2 0.900000E-01 1.00800 0 + 11356 MEMB 33 POPC C218 CTL3 -0.270000 12.0110 0 + 11357 MEMB 33 POPC H18R HAL3 0.900000E-01 1.00800 0 + 11358 MEMB 33 POPC H18S HAL3 0.900000E-01 1.00800 0 + 11359 MEMB 33 POPC H18T HAL3 0.900000E-01 1.00800 0 + 11360 MEMB 33 POPC C33 CTL2 -0.180000 12.0110 0 + 11361 MEMB 33 POPC H3X HAL2 0.900000E-01 1.00800 0 + 11362 MEMB 33 POPC H3Y HAL2 0.900000E-01 1.00800 0 + 11363 MEMB 33 POPC C34 CTL2 -0.180000 12.0110 0 + 11364 MEMB 33 POPC H4X HAL2 0.900000E-01 1.00800 0 + 11365 MEMB 33 POPC H4Y HAL2 0.900000E-01 1.00800 0 + 11366 MEMB 33 POPC C35 CTL2 -0.180000 12.0110 0 + 11367 MEMB 33 POPC H5X HAL2 0.900000E-01 1.00800 0 + 11368 MEMB 33 POPC H5Y HAL2 0.900000E-01 1.00800 0 + 11369 MEMB 33 POPC C36 CTL2 -0.180000 12.0110 0 + 11370 MEMB 33 POPC H6X HAL2 0.900000E-01 1.00800 0 + 11371 MEMB 33 POPC H6Y HAL2 0.900000E-01 1.00800 0 + 11372 MEMB 33 POPC C37 CTL2 -0.180000 12.0110 0 + 11373 MEMB 33 POPC H7X HAL2 0.900000E-01 1.00800 0 + 11374 MEMB 33 POPC H7Y HAL2 0.900000E-01 1.00800 0 + 11375 MEMB 33 POPC C38 CTL2 -0.180000 12.0110 0 + 11376 MEMB 33 POPC H8X HAL2 0.900000E-01 1.00800 0 + 11377 MEMB 33 POPC H8Y HAL2 0.900000E-01 1.00800 0 + 11378 MEMB 33 POPC C39 CTL2 -0.180000 12.0110 0 + 11379 MEMB 33 POPC H9X HAL2 0.900000E-01 1.00800 0 + 11380 MEMB 33 POPC H9Y HAL2 0.900000E-01 1.00800 0 + 11381 MEMB 33 POPC C310 CTL2 -0.180000 12.0110 0 + 11382 MEMB 33 POPC H10X HAL2 0.900000E-01 1.00800 0 + 11383 MEMB 33 POPC H10Y HAL2 0.900000E-01 1.00800 0 + 11384 MEMB 33 POPC C311 CTL2 -0.180000 12.0110 0 + 11385 MEMB 33 POPC H11X HAL2 0.900000E-01 1.00800 0 + 11386 MEMB 33 POPC H11Y HAL2 0.900000E-01 1.00800 0 + 11387 MEMB 33 POPC C312 CTL2 -0.180000 12.0110 0 + 11388 MEMB 33 POPC H12X HAL2 0.900000E-01 1.00800 0 + 11389 MEMB 33 POPC H12Y HAL2 0.900000E-01 1.00800 0 + 11390 MEMB 33 POPC C313 CTL2 -0.180000 12.0110 0 + 11391 MEMB 33 POPC H13X HAL2 0.900000E-01 1.00800 0 + 11392 MEMB 33 POPC H13Y HAL2 0.900000E-01 1.00800 0 + 11393 MEMB 33 POPC C314 CTL2 -0.180000 12.0110 0 + 11394 MEMB 33 POPC H14X HAL2 0.900000E-01 1.00800 0 + 11395 MEMB 33 POPC H14Y HAL2 0.900000E-01 1.00800 0 + 11396 MEMB 33 POPC C315 CTL2 -0.180000 12.0110 0 + 11397 MEMB 33 POPC H15X HAL2 0.900000E-01 1.00800 0 + 11398 MEMB 33 POPC H15Y HAL2 0.900000E-01 1.00800 0 + 11399 MEMB 33 POPC C316 CTL3 -0.270000 12.0110 0 + 11400 MEMB 33 POPC H16X HAL3 0.900000E-01 1.00800 0 + 11401 MEMB 33 POPC H16Y HAL3 0.900000E-01 1.00800 0 + 11402 MEMB 33 POPC H16Z HAL3 0.900000E-01 1.00800 0 + 11403 MEMB 34 POPC N NTL -0.600000 14.0070 0 + 11404 MEMB 34 POPC C12 CTL2 -0.100000 12.0110 0 + 11405 MEMB 34 POPC H12A HL 0.250000 1.00800 0 + 11406 MEMB 34 POPC H12B HL 0.250000 1.00800 0 + 11407 MEMB 34 POPC C13 CTL5 -0.350000 12.0110 0 + 11408 MEMB 34 POPC H13A HL 0.250000 1.00800 0 + 11409 MEMB 34 POPC H13B HL 0.250000 1.00800 0 + 11410 MEMB 34 POPC H13C HL 0.250000 1.00800 0 + 11411 MEMB 34 POPC C14 CTL5 -0.350000 12.0110 0 + 11412 MEMB 34 POPC H14A HL 0.250000 1.00800 0 + 11413 MEMB 34 POPC H14B HL 0.250000 1.00800 0 + 11414 MEMB 34 POPC H14C HL 0.250000 1.00800 0 + 11415 MEMB 34 POPC C15 CTL5 -0.350000 12.0110 0 + 11416 MEMB 34 POPC H15A HL 0.250000 1.00800 0 + 11417 MEMB 34 POPC H15B HL 0.250000 1.00800 0 + 11418 MEMB 34 POPC H15C HL 0.250000 1.00800 0 + 11419 MEMB 34 POPC C11 CTL2 -0.800000E-01 12.0110 0 + 11420 MEMB 34 POPC H11A HAL2 0.900000E-01 1.00800 0 + 11421 MEMB 34 POPC H11B HAL2 0.900000E-01 1.00800 0 + 11422 MEMB 34 POPC P PL 1.50000 30.9740 0 + 11423 MEMB 34 POPC O13 O2L -0.780000 15.9994 0 + 11424 MEMB 34 POPC O14 O2L -0.780000 15.9994 0 + 11425 MEMB 34 POPC O12 OSLP -0.570000 15.9994 0 + 11426 MEMB 34 POPC O11 OSLP -0.570000 15.9994 0 + 11427 MEMB 34 POPC C1 CTL2 -0.800000E-01 12.0110 0 + 11428 MEMB 34 POPC HA HAL2 0.900000E-01 1.00800 0 + 11429 MEMB 34 POPC HB HAL2 0.900000E-01 1.00800 0 + 11430 MEMB 34 POPC C2 CTL1 0.170000 12.0110 0 + 11431 MEMB 34 POPC HS HAL1 0.900000E-01 1.00800 0 + 11432 MEMB 34 POPC O21 OSL -0.490000 15.9994 0 + 11433 MEMB 34 POPC C21 CL 0.900000 12.0110 0 + 11434 MEMB 34 POPC O22 OBL -0.630000 15.9994 0 + 11435 MEMB 34 POPC C22 CTL2 -0.220000 12.0110 0 + 11436 MEMB 34 POPC H2R HAL2 0.900000E-01 1.00800 0 + 11437 MEMB 34 POPC H2S HAL2 0.900000E-01 1.00800 0 + 11438 MEMB 34 POPC C3 CTL2 0.800000E-01 12.0110 0 + 11439 MEMB 34 POPC HX HAL2 0.900000E-01 1.00800 0 + 11440 MEMB 34 POPC HY HAL2 0.900000E-01 1.00800 0 + 11441 MEMB 34 POPC O31 OSL -0.490000 15.9994 0 + 11442 MEMB 34 POPC C31 CL 0.900000 12.0110 0 + 11443 MEMB 34 POPC O32 OBL -0.630000 15.9994 0 + 11444 MEMB 34 POPC C32 CTL2 -0.220000 12.0110 0 + 11445 MEMB 34 POPC H2X HAL2 0.900000E-01 1.00800 0 + 11446 MEMB 34 POPC H2Y HAL2 0.900000E-01 1.00800 0 + 11447 MEMB 34 POPC C23 CTL2 -0.180000 12.0110 0 + 11448 MEMB 34 POPC H3R HAL2 0.900000E-01 1.00800 0 + 11449 MEMB 34 POPC H3S HAL2 0.900000E-01 1.00800 0 + 11450 MEMB 34 POPC C24 CTL2 -0.180000 12.0110 0 + 11451 MEMB 34 POPC H4R HAL2 0.900000E-01 1.00800 0 + 11452 MEMB 34 POPC H4S HAL2 0.900000E-01 1.00800 0 + 11453 MEMB 34 POPC C25 CTL2 -0.180000 12.0110 0 + 11454 MEMB 34 POPC H5R HAL2 0.900000E-01 1.00800 0 + 11455 MEMB 34 POPC H5S HAL2 0.900000E-01 1.00800 0 + 11456 MEMB 34 POPC C26 CTL2 -0.180000 12.0110 0 + 11457 MEMB 34 POPC H6R HAL2 0.900000E-01 1.00800 0 + 11458 MEMB 34 POPC H6S HAL2 0.900000E-01 1.00800 0 + 11459 MEMB 34 POPC C27 CTL2 -0.180000 12.0110 0 + 11460 MEMB 34 POPC H7R HAL2 0.900000E-01 1.00800 0 + 11461 MEMB 34 POPC H7S HAL2 0.900000E-01 1.00800 0 + 11462 MEMB 34 POPC C28 CTL2 -0.180000 12.0110 0 + 11463 MEMB 34 POPC H8R HAL2 0.900000E-01 1.00800 0 + 11464 MEMB 34 POPC H8S HAL2 0.900000E-01 1.00800 0 + 11465 MEMB 34 POPC C29 CEL1 -0.150000 12.0110 0 + 11466 MEMB 34 POPC H91 HEL1 0.150000 1.00800 0 + 11467 MEMB 34 POPC C210 CEL1 -0.150000 12.0110 0 + 11468 MEMB 34 POPC H101 HEL1 0.150000 1.00800 0 + 11469 MEMB 34 POPC C211 CTL2 -0.180000 12.0110 0 + 11470 MEMB 34 POPC H11R HAL2 0.900000E-01 1.00800 0 + 11471 MEMB 34 POPC H11S HAL2 0.900000E-01 1.00800 0 + 11472 MEMB 34 POPC C212 CTL2 -0.180000 12.0110 0 + 11473 MEMB 34 POPC H12R HAL2 0.900000E-01 1.00800 0 + 11474 MEMB 34 POPC H12S HAL2 0.900000E-01 1.00800 0 + 11475 MEMB 34 POPC C213 CTL2 -0.180000 12.0110 0 + 11476 MEMB 34 POPC H13R HAL2 0.900000E-01 1.00800 0 + 11477 MEMB 34 POPC H13S HAL2 0.900000E-01 1.00800 0 + 11478 MEMB 34 POPC C214 CTL2 -0.180000 12.0110 0 + 11479 MEMB 34 POPC H14R HAL2 0.900000E-01 1.00800 0 + 11480 MEMB 34 POPC H14S HAL2 0.900000E-01 1.00800 0 + 11481 MEMB 34 POPC C215 CTL2 -0.180000 12.0110 0 + 11482 MEMB 34 POPC H15R HAL2 0.900000E-01 1.00800 0 + 11483 MEMB 34 POPC H15S HAL2 0.900000E-01 1.00800 0 + 11484 MEMB 34 POPC C216 CTL2 -0.180000 12.0110 0 + 11485 MEMB 34 POPC H16R HAL2 0.900000E-01 1.00800 0 + 11486 MEMB 34 POPC H16S HAL2 0.900000E-01 1.00800 0 + 11487 MEMB 34 POPC C217 CTL2 -0.180000 12.0110 0 + 11488 MEMB 34 POPC H17R HAL2 0.900000E-01 1.00800 0 + 11489 MEMB 34 POPC H17S HAL2 0.900000E-01 1.00800 0 + 11490 MEMB 34 POPC C218 CTL3 -0.270000 12.0110 0 + 11491 MEMB 34 POPC H18R HAL3 0.900000E-01 1.00800 0 + 11492 MEMB 34 POPC H18S HAL3 0.900000E-01 1.00800 0 + 11493 MEMB 34 POPC H18T HAL3 0.900000E-01 1.00800 0 + 11494 MEMB 34 POPC C33 CTL2 -0.180000 12.0110 0 + 11495 MEMB 34 POPC H3X HAL2 0.900000E-01 1.00800 0 + 11496 MEMB 34 POPC H3Y HAL2 0.900000E-01 1.00800 0 + 11497 MEMB 34 POPC C34 CTL2 -0.180000 12.0110 0 + 11498 MEMB 34 POPC H4X HAL2 0.900000E-01 1.00800 0 + 11499 MEMB 34 POPC H4Y HAL2 0.900000E-01 1.00800 0 + 11500 MEMB 34 POPC C35 CTL2 -0.180000 12.0110 0 + 11501 MEMB 34 POPC H5X HAL2 0.900000E-01 1.00800 0 + 11502 MEMB 34 POPC H5Y HAL2 0.900000E-01 1.00800 0 + 11503 MEMB 34 POPC C36 CTL2 -0.180000 12.0110 0 + 11504 MEMB 34 POPC H6X HAL2 0.900000E-01 1.00800 0 + 11505 MEMB 34 POPC H6Y HAL2 0.900000E-01 1.00800 0 + 11506 MEMB 34 POPC C37 CTL2 -0.180000 12.0110 0 + 11507 MEMB 34 POPC H7X HAL2 0.900000E-01 1.00800 0 + 11508 MEMB 34 POPC H7Y HAL2 0.900000E-01 1.00800 0 + 11509 MEMB 34 POPC C38 CTL2 -0.180000 12.0110 0 + 11510 MEMB 34 POPC H8X HAL2 0.900000E-01 1.00800 0 + 11511 MEMB 34 POPC H8Y HAL2 0.900000E-01 1.00800 0 + 11512 MEMB 34 POPC C39 CTL2 -0.180000 12.0110 0 + 11513 MEMB 34 POPC H9X HAL2 0.900000E-01 1.00800 0 + 11514 MEMB 34 POPC H9Y HAL2 0.900000E-01 1.00800 0 + 11515 MEMB 34 POPC C310 CTL2 -0.180000 12.0110 0 + 11516 MEMB 34 POPC H10X HAL2 0.900000E-01 1.00800 0 + 11517 MEMB 34 POPC H10Y HAL2 0.900000E-01 1.00800 0 + 11518 MEMB 34 POPC C311 CTL2 -0.180000 12.0110 0 + 11519 MEMB 34 POPC H11X HAL2 0.900000E-01 1.00800 0 + 11520 MEMB 34 POPC H11Y HAL2 0.900000E-01 1.00800 0 + 11521 MEMB 34 POPC C312 CTL2 -0.180000 12.0110 0 + 11522 MEMB 34 POPC H12X HAL2 0.900000E-01 1.00800 0 + 11523 MEMB 34 POPC H12Y HAL2 0.900000E-01 1.00800 0 + 11524 MEMB 34 POPC C313 CTL2 -0.180000 12.0110 0 + 11525 MEMB 34 POPC H13X HAL2 0.900000E-01 1.00800 0 + 11526 MEMB 34 POPC H13Y HAL2 0.900000E-01 1.00800 0 + 11527 MEMB 34 POPC C314 CTL2 -0.180000 12.0110 0 + 11528 MEMB 34 POPC H14X HAL2 0.900000E-01 1.00800 0 + 11529 MEMB 34 POPC H14Y HAL2 0.900000E-01 1.00800 0 + 11530 MEMB 34 POPC C315 CTL2 -0.180000 12.0110 0 + 11531 MEMB 34 POPC H15X HAL2 0.900000E-01 1.00800 0 + 11532 MEMB 34 POPC H15Y HAL2 0.900000E-01 1.00800 0 + 11533 MEMB 34 POPC C316 CTL3 -0.270000 12.0110 0 + 11534 MEMB 34 POPC H16X HAL3 0.900000E-01 1.00800 0 + 11535 MEMB 34 POPC H16Y HAL3 0.900000E-01 1.00800 0 + 11536 MEMB 34 POPC H16Z HAL3 0.900000E-01 1.00800 0 + 11537 MEMB 35 POPC N NTL -0.600000 14.0070 0 + 11538 MEMB 35 POPC C12 CTL2 -0.100000 12.0110 0 + 11539 MEMB 35 POPC H12A HL 0.250000 1.00800 0 + 11540 MEMB 35 POPC H12B HL 0.250000 1.00800 0 + 11541 MEMB 35 POPC C13 CTL5 -0.350000 12.0110 0 + 11542 MEMB 35 POPC H13A HL 0.250000 1.00800 0 + 11543 MEMB 35 POPC H13B HL 0.250000 1.00800 0 + 11544 MEMB 35 POPC H13C HL 0.250000 1.00800 0 + 11545 MEMB 35 POPC C14 CTL5 -0.350000 12.0110 0 + 11546 MEMB 35 POPC H14A HL 0.250000 1.00800 0 + 11547 MEMB 35 POPC H14B HL 0.250000 1.00800 0 + 11548 MEMB 35 POPC H14C HL 0.250000 1.00800 0 + 11549 MEMB 35 POPC C15 CTL5 -0.350000 12.0110 0 + 11550 MEMB 35 POPC H15A HL 0.250000 1.00800 0 + 11551 MEMB 35 POPC H15B HL 0.250000 1.00800 0 + 11552 MEMB 35 POPC H15C HL 0.250000 1.00800 0 + 11553 MEMB 35 POPC C11 CTL2 -0.800000E-01 12.0110 0 + 11554 MEMB 35 POPC H11A HAL2 0.900000E-01 1.00800 0 + 11555 MEMB 35 POPC H11B HAL2 0.900000E-01 1.00800 0 + 11556 MEMB 35 POPC P PL 1.50000 30.9740 0 + 11557 MEMB 35 POPC O13 O2L -0.780000 15.9994 0 + 11558 MEMB 35 POPC O14 O2L -0.780000 15.9994 0 + 11559 MEMB 35 POPC O12 OSLP -0.570000 15.9994 0 + 11560 MEMB 35 POPC O11 OSLP -0.570000 15.9994 0 + 11561 MEMB 35 POPC C1 CTL2 -0.800000E-01 12.0110 0 + 11562 MEMB 35 POPC HA HAL2 0.900000E-01 1.00800 0 + 11563 MEMB 35 POPC HB HAL2 0.900000E-01 1.00800 0 + 11564 MEMB 35 POPC C2 CTL1 0.170000 12.0110 0 + 11565 MEMB 35 POPC HS HAL1 0.900000E-01 1.00800 0 + 11566 MEMB 35 POPC O21 OSL -0.490000 15.9994 0 + 11567 MEMB 35 POPC C21 CL 0.900000 12.0110 0 + 11568 MEMB 35 POPC O22 OBL -0.630000 15.9994 0 + 11569 MEMB 35 POPC C22 CTL2 -0.220000 12.0110 0 + 11570 MEMB 35 POPC H2R HAL2 0.900000E-01 1.00800 0 + 11571 MEMB 35 POPC H2S HAL2 0.900000E-01 1.00800 0 + 11572 MEMB 35 POPC C3 CTL2 0.800000E-01 12.0110 0 + 11573 MEMB 35 POPC HX HAL2 0.900000E-01 1.00800 0 + 11574 MEMB 35 POPC HY HAL2 0.900000E-01 1.00800 0 + 11575 MEMB 35 POPC O31 OSL -0.490000 15.9994 0 + 11576 MEMB 35 POPC C31 CL 0.900000 12.0110 0 + 11577 MEMB 35 POPC O32 OBL -0.630000 15.9994 0 + 11578 MEMB 35 POPC C32 CTL2 -0.220000 12.0110 0 + 11579 MEMB 35 POPC H2X HAL2 0.900000E-01 1.00800 0 + 11580 MEMB 35 POPC H2Y HAL2 0.900000E-01 1.00800 0 + 11581 MEMB 35 POPC C23 CTL2 -0.180000 12.0110 0 + 11582 MEMB 35 POPC H3R HAL2 0.900000E-01 1.00800 0 + 11583 MEMB 35 POPC H3S HAL2 0.900000E-01 1.00800 0 + 11584 MEMB 35 POPC C24 CTL2 -0.180000 12.0110 0 + 11585 MEMB 35 POPC H4R HAL2 0.900000E-01 1.00800 0 + 11586 MEMB 35 POPC H4S HAL2 0.900000E-01 1.00800 0 + 11587 MEMB 35 POPC C25 CTL2 -0.180000 12.0110 0 + 11588 MEMB 35 POPC H5R HAL2 0.900000E-01 1.00800 0 + 11589 MEMB 35 POPC H5S HAL2 0.900000E-01 1.00800 0 + 11590 MEMB 35 POPC C26 CTL2 -0.180000 12.0110 0 + 11591 MEMB 35 POPC H6R HAL2 0.900000E-01 1.00800 0 + 11592 MEMB 35 POPC H6S HAL2 0.900000E-01 1.00800 0 + 11593 MEMB 35 POPC C27 CTL2 -0.180000 12.0110 0 + 11594 MEMB 35 POPC H7R HAL2 0.900000E-01 1.00800 0 + 11595 MEMB 35 POPC H7S HAL2 0.900000E-01 1.00800 0 + 11596 MEMB 35 POPC C28 CTL2 -0.180000 12.0110 0 + 11597 MEMB 35 POPC H8R HAL2 0.900000E-01 1.00800 0 + 11598 MEMB 35 POPC H8S HAL2 0.900000E-01 1.00800 0 + 11599 MEMB 35 POPC C29 CEL1 -0.150000 12.0110 0 + 11600 MEMB 35 POPC H91 HEL1 0.150000 1.00800 0 + 11601 MEMB 35 POPC C210 CEL1 -0.150000 12.0110 0 + 11602 MEMB 35 POPC H101 HEL1 0.150000 1.00800 0 + 11603 MEMB 35 POPC C211 CTL2 -0.180000 12.0110 0 + 11604 MEMB 35 POPC H11R HAL2 0.900000E-01 1.00800 0 + 11605 MEMB 35 POPC H11S HAL2 0.900000E-01 1.00800 0 + 11606 MEMB 35 POPC C212 CTL2 -0.180000 12.0110 0 + 11607 MEMB 35 POPC H12R HAL2 0.900000E-01 1.00800 0 + 11608 MEMB 35 POPC H12S HAL2 0.900000E-01 1.00800 0 + 11609 MEMB 35 POPC C213 CTL2 -0.180000 12.0110 0 + 11610 MEMB 35 POPC H13R HAL2 0.900000E-01 1.00800 0 + 11611 MEMB 35 POPC H13S HAL2 0.900000E-01 1.00800 0 + 11612 MEMB 35 POPC C214 CTL2 -0.180000 12.0110 0 + 11613 MEMB 35 POPC H14R HAL2 0.900000E-01 1.00800 0 + 11614 MEMB 35 POPC H14S HAL2 0.900000E-01 1.00800 0 + 11615 MEMB 35 POPC C215 CTL2 -0.180000 12.0110 0 + 11616 MEMB 35 POPC H15R HAL2 0.900000E-01 1.00800 0 + 11617 MEMB 35 POPC H15S HAL2 0.900000E-01 1.00800 0 + 11618 MEMB 35 POPC C216 CTL2 -0.180000 12.0110 0 + 11619 MEMB 35 POPC H16R HAL2 0.900000E-01 1.00800 0 + 11620 MEMB 35 POPC H16S HAL2 0.900000E-01 1.00800 0 + 11621 MEMB 35 POPC C217 CTL2 -0.180000 12.0110 0 + 11622 MEMB 35 POPC H17R HAL2 0.900000E-01 1.00800 0 + 11623 MEMB 35 POPC H17S HAL2 0.900000E-01 1.00800 0 + 11624 MEMB 35 POPC C218 CTL3 -0.270000 12.0110 0 + 11625 MEMB 35 POPC H18R HAL3 0.900000E-01 1.00800 0 + 11626 MEMB 35 POPC H18S HAL3 0.900000E-01 1.00800 0 + 11627 MEMB 35 POPC H18T HAL3 0.900000E-01 1.00800 0 + 11628 MEMB 35 POPC C33 CTL2 -0.180000 12.0110 0 + 11629 MEMB 35 POPC H3X HAL2 0.900000E-01 1.00800 0 + 11630 MEMB 35 POPC H3Y HAL2 0.900000E-01 1.00800 0 + 11631 MEMB 35 POPC C34 CTL2 -0.180000 12.0110 0 + 11632 MEMB 35 POPC H4X HAL2 0.900000E-01 1.00800 0 + 11633 MEMB 35 POPC H4Y HAL2 0.900000E-01 1.00800 0 + 11634 MEMB 35 POPC C35 CTL2 -0.180000 12.0110 0 + 11635 MEMB 35 POPC H5X HAL2 0.900000E-01 1.00800 0 + 11636 MEMB 35 POPC H5Y HAL2 0.900000E-01 1.00800 0 + 11637 MEMB 35 POPC C36 CTL2 -0.180000 12.0110 0 + 11638 MEMB 35 POPC H6X HAL2 0.900000E-01 1.00800 0 + 11639 MEMB 35 POPC H6Y HAL2 0.900000E-01 1.00800 0 + 11640 MEMB 35 POPC C37 CTL2 -0.180000 12.0110 0 + 11641 MEMB 35 POPC H7X HAL2 0.900000E-01 1.00800 0 + 11642 MEMB 35 POPC H7Y HAL2 0.900000E-01 1.00800 0 + 11643 MEMB 35 POPC C38 CTL2 -0.180000 12.0110 0 + 11644 MEMB 35 POPC H8X HAL2 0.900000E-01 1.00800 0 + 11645 MEMB 35 POPC H8Y HAL2 0.900000E-01 1.00800 0 + 11646 MEMB 35 POPC C39 CTL2 -0.180000 12.0110 0 + 11647 MEMB 35 POPC H9X HAL2 0.900000E-01 1.00800 0 + 11648 MEMB 35 POPC H9Y HAL2 0.900000E-01 1.00800 0 + 11649 MEMB 35 POPC C310 CTL2 -0.180000 12.0110 0 + 11650 MEMB 35 POPC H10X HAL2 0.900000E-01 1.00800 0 + 11651 MEMB 35 POPC H10Y HAL2 0.900000E-01 1.00800 0 + 11652 MEMB 35 POPC C311 CTL2 -0.180000 12.0110 0 + 11653 MEMB 35 POPC H11X HAL2 0.900000E-01 1.00800 0 + 11654 MEMB 35 POPC H11Y HAL2 0.900000E-01 1.00800 0 + 11655 MEMB 35 POPC C312 CTL2 -0.180000 12.0110 0 + 11656 MEMB 35 POPC H12X HAL2 0.900000E-01 1.00800 0 + 11657 MEMB 35 POPC H12Y HAL2 0.900000E-01 1.00800 0 + 11658 MEMB 35 POPC C313 CTL2 -0.180000 12.0110 0 + 11659 MEMB 35 POPC H13X HAL2 0.900000E-01 1.00800 0 + 11660 MEMB 35 POPC H13Y HAL2 0.900000E-01 1.00800 0 + 11661 MEMB 35 POPC C314 CTL2 -0.180000 12.0110 0 + 11662 MEMB 35 POPC H14X HAL2 0.900000E-01 1.00800 0 + 11663 MEMB 35 POPC H14Y HAL2 0.900000E-01 1.00800 0 + 11664 MEMB 35 POPC C315 CTL2 -0.180000 12.0110 0 + 11665 MEMB 35 POPC H15X HAL2 0.900000E-01 1.00800 0 + 11666 MEMB 35 POPC H15Y HAL2 0.900000E-01 1.00800 0 + 11667 MEMB 35 POPC C316 CTL3 -0.270000 12.0110 0 + 11668 MEMB 35 POPC H16X HAL3 0.900000E-01 1.00800 0 + 11669 MEMB 35 POPC H16Y HAL3 0.900000E-01 1.00800 0 + 11670 MEMB 35 POPC H16Z HAL3 0.900000E-01 1.00800 0 + 11671 MEMB 36 POPC N NTL -0.600000 14.0070 0 + 11672 MEMB 36 POPC C12 CTL2 -0.100000 12.0110 0 + 11673 MEMB 36 POPC H12A HL 0.250000 1.00800 0 + 11674 MEMB 36 POPC H12B HL 0.250000 1.00800 0 + 11675 MEMB 36 POPC C13 CTL5 -0.350000 12.0110 0 + 11676 MEMB 36 POPC H13A HL 0.250000 1.00800 0 + 11677 MEMB 36 POPC H13B HL 0.250000 1.00800 0 + 11678 MEMB 36 POPC H13C HL 0.250000 1.00800 0 + 11679 MEMB 36 POPC C14 CTL5 -0.350000 12.0110 0 + 11680 MEMB 36 POPC H14A HL 0.250000 1.00800 0 + 11681 MEMB 36 POPC H14B HL 0.250000 1.00800 0 + 11682 MEMB 36 POPC H14C HL 0.250000 1.00800 0 + 11683 MEMB 36 POPC C15 CTL5 -0.350000 12.0110 0 + 11684 MEMB 36 POPC H15A HL 0.250000 1.00800 0 + 11685 MEMB 36 POPC H15B HL 0.250000 1.00800 0 + 11686 MEMB 36 POPC H15C HL 0.250000 1.00800 0 + 11687 MEMB 36 POPC C11 CTL2 -0.800000E-01 12.0110 0 + 11688 MEMB 36 POPC H11A HAL2 0.900000E-01 1.00800 0 + 11689 MEMB 36 POPC H11B HAL2 0.900000E-01 1.00800 0 + 11690 MEMB 36 POPC P PL 1.50000 30.9740 0 + 11691 MEMB 36 POPC O13 O2L -0.780000 15.9994 0 + 11692 MEMB 36 POPC O14 O2L -0.780000 15.9994 0 + 11693 MEMB 36 POPC O12 OSLP -0.570000 15.9994 0 + 11694 MEMB 36 POPC O11 OSLP -0.570000 15.9994 0 + 11695 MEMB 36 POPC C1 CTL2 -0.800000E-01 12.0110 0 + 11696 MEMB 36 POPC HA HAL2 0.900000E-01 1.00800 0 + 11697 MEMB 36 POPC HB HAL2 0.900000E-01 1.00800 0 + 11698 MEMB 36 POPC C2 CTL1 0.170000 12.0110 0 + 11699 MEMB 36 POPC HS HAL1 0.900000E-01 1.00800 0 + 11700 MEMB 36 POPC O21 OSL -0.490000 15.9994 0 + 11701 MEMB 36 POPC C21 CL 0.900000 12.0110 0 + 11702 MEMB 36 POPC O22 OBL -0.630000 15.9994 0 + 11703 MEMB 36 POPC C22 CTL2 -0.220000 12.0110 0 + 11704 MEMB 36 POPC H2R HAL2 0.900000E-01 1.00800 0 + 11705 MEMB 36 POPC H2S HAL2 0.900000E-01 1.00800 0 + 11706 MEMB 36 POPC C3 CTL2 0.800000E-01 12.0110 0 + 11707 MEMB 36 POPC HX HAL2 0.900000E-01 1.00800 0 + 11708 MEMB 36 POPC HY HAL2 0.900000E-01 1.00800 0 + 11709 MEMB 36 POPC O31 OSL -0.490000 15.9994 0 + 11710 MEMB 36 POPC C31 CL 0.900000 12.0110 0 + 11711 MEMB 36 POPC O32 OBL -0.630000 15.9994 0 + 11712 MEMB 36 POPC C32 CTL2 -0.220000 12.0110 0 + 11713 MEMB 36 POPC H2X HAL2 0.900000E-01 1.00800 0 + 11714 MEMB 36 POPC H2Y HAL2 0.900000E-01 1.00800 0 + 11715 MEMB 36 POPC C23 CTL2 -0.180000 12.0110 0 + 11716 MEMB 36 POPC H3R HAL2 0.900000E-01 1.00800 0 + 11717 MEMB 36 POPC H3S HAL2 0.900000E-01 1.00800 0 + 11718 MEMB 36 POPC C24 CTL2 -0.180000 12.0110 0 + 11719 MEMB 36 POPC H4R HAL2 0.900000E-01 1.00800 0 + 11720 MEMB 36 POPC H4S HAL2 0.900000E-01 1.00800 0 + 11721 MEMB 36 POPC C25 CTL2 -0.180000 12.0110 0 + 11722 MEMB 36 POPC H5R HAL2 0.900000E-01 1.00800 0 + 11723 MEMB 36 POPC H5S HAL2 0.900000E-01 1.00800 0 + 11724 MEMB 36 POPC C26 CTL2 -0.180000 12.0110 0 + 11725 MEMB 36 POPC H6R HAL2 0.900000E-01 1.00800 0 + 11726 MEMB 36 POPC H6S HAL2 0.900000E-01 1.00800 0 + 11727 MEMB 36 POPC C27 CTL2 -0.180000 12.0110 0 + 11728 MEMB 36 POPC H7R HAL2 0.900000E-01 1.00800 0 + 11729 MEMB 36 POPC H7S HAL2 0.900000E-01 1.00800 0 + 11730 MEMB 36 POPC C28 CTL2 -0.180000 12.0110 0 + 11731 MEMB 36 POPC H8R HAL2 0.900000E-01 1.00800 0 + 11732 MEMB 36 POPC H8S HAL2 0.900000E-01 1.00800 0 + 11733 MEMB 36 POPC C29 CEL1 -0.150000 12.0110 0 + 11734 MEMB 36 POPC H91 HEL1 0.150000 1.00800 0 + 11735 MEMB 36 POPC C210 CEL1 -0.150000 12.0110 0 + 11736 MEMB 36 POPC H101 HEL1 0.150000 1.00800 0 + 11737 MEMB 36 POPC C211 CTL2 -0.180000 12.0110 0 + 11738 MEMB 36 POPC H11R HAL2 0.900000E-01 1.00800 0 + 11739 MEMB 36 POPC H11S HAL2 0.900000E-01 1.00800 0 + 11740 MEMB 36 POPC C212 CTL2 -0.180000 12.0110 0 + 11741 MEMB 36 POPC H12R HAL2 0.900000E-01 1.00800 0 + 11742 MEMB 36 POPC H12S HAL2 0.900000E-01 1.00800 0 + 11743 MEMB 36 POPC C213 CTL2 -0.180000 12.0110 0 + 11744 MEMB 36 POPC H13R HAL2 0.900000E-01 1.00800 0 + 11745 MEMB 36 POPC H13S HAL2 0.900000E-01 1.00800 0 + 11746 MEMB 36 POPC C214 CTL2 -0.180000 12.0110 0 + 11747 MEMB 36 POPC H14R HAL2 0.900000E-01 1.00800 0 + 11748 MEMB 36 POPC H14S HAL2 0.900000E-01 1.00800 0 + 11749 MEMB 36 POPC C215 CTL2 -0.180000 12.0110 0 + 11750 MEMB 36 POPC H15R HAL2 0.900000E-01 1.00800 0 + 11751 MEMB 36 POPC H15S HAL2 0.900000E-01 1.00800 0 + 11752 MEMB 36 POPC C216 CTL2 -0.180000 12.0110 0 + 11753 MEMB 36 POPC H16R HAL2 0.900000E-01 1.00800 0 + 11754 MEMB 36 POPC H16S HAL2 0.900000E-01 1.00800 0 + 11755 MEMB 36 POPC C217 CTL2 -0.180000 12.0110 0 + 11756 MEMB 36 POPC H17R HAL2 0.900000E-01 1.00800 0 + 11757 MEMB 36 POPC H17S HAL2 0.900000E-01 1.00800 0 + 11758 MEMB 36 POPC C218 CTL3 -0.270000 12.0110 0 + 11759 MEMB 36 POPC H18R HAL3 0.900000E-01 1.00800 0 + 11760 MEMB 36 POPC H18S HAL3 0.900000E-01 1.00800 0 + 11761 MEMB 36 POPC H18T HAL3 0.900000E-01 1.00800 0 + 11762 MEMB 36 POPC C33 CTL2 -0.180000 12.0110 0 + 11763 MEMB 36 POPC H3X HAL2 0.900000E-01 1.00800 0 + 11764 MEMB 36 POPC H3Y HAL2 0.900000E-01 1.00800 0 + 11765 MEMB 36 POPC C34 CTL2 -0.180000 12.0110 0 + 11766 MEMB 36 POPC H4X HAL2 0.900000E-01 1.00800 0 + 11767 MEMB 36 POPC H4Y HAL2 0.900000E-01 1.00800 0 + 11768 MEMB 36 POPC C35 CTL2 -0.180000 12.0110 0 + 11769 MEMB 36 POPC H5X HAL2 0.900000E-01 1.00800 0 + 11770 MEMB 36 POPC H5Y HAL2 0.900000E-01 1.00800 0 + 11771 MEMB 36 POPC C36 CTL2 -0.180000 12.0110 0 + 11772 MEMB 36 POPC H6X HAL2 0.900000E-01 1.00800 0 + 11773 MEMB 36 POPC H6Y HAL2 0.900000E-01 1.00800 0 + 11774 MEMB 36 POPC C37 CTL2 -0.180000 12.0110 0 + 11775 MEMB 36 POPC H7X HAL2 0.900000E-01 1.00800 0 + 11776 MEMB 36 POPC H7Y HAL2 0.900000E-01 1.00800 0 + 11777 MEMB 36 POPC C38 CTL2 -0.180000 12.0110 0 + 11778 MEMB 36 POPC H8X HAL2 0.900000E-01 1.00800 0 + 11779 MEMB 36 POPC H8Y HAL2 0.900000E-01 1.00800 0 + 11780 MEMB 36 POPC C39 CTL2 -0.180000 12.0110 0 + 11781 MEMB 36 POPC H9X HAL2 0.900000E-01 1.00800 0 + 11782 MEMB 36 POPC H9Y HAL2 0.900000E-01 1.00800 0 + 11783 MEMB 36 POPC C310 CTL2 -0.180000 12.0110 0 + 11784 MEMB 36 POPC H10X HAL2 0.900000E-01 1.00800 0 + 11785 MEMB 36 POPC H10Y HAL2 0.900000E-01 1.00800 0 + 11786 MEMB 36 POPC C311 CTL2 -0.180000 12.0110 0 + 11787 MEMB 36 POPC H11X HAL2 0.900000E-01 1.00800 0 + 11788 MEMB 36 POPC H11Y HAL2 0.900000E-01 1.00800 0 + 11789 MEMB 36 POPC C312 CTL2 -0.180000 12.0110 0 + 11790 MEMB 36 POPC H12X HAL2 0.900000E-01 1.00800 0 + 11791 MEMB 36 POPC H12Y HAL2 0.900000E-01 1.00800 0 + 11792 MEMB 36 POPC C313 CTL2 -0.180000 12.0110 0 + 11793 MEMB 36 POPC H13X HAL2 0.900000E-01 1.00800 0 + 11794 MEMB 36 POPC H13Y HAL2 0.900000E-01 1.00800 0 + 11795 MEMB 36 POPC C314 CTL2 -0.180000 12.0110 0 + 11796 MEMB 36 POPC H14X HAL2 0.900000E-01 1.00800 0 + 11797 MEMB 36 POPC H14Y HAL2 0.900000E-01 1.00800 0 + 11798 MEMB 36 POPC C315 CTL2 -0.180000 12.0110 0 + 11799 MEMB 36 POPC H15X HAL2 0.900000E-01 1.00800 0 + 11800 MEMB 36 POPC H15Y HAL2 0.900000E-01 1.00800 0 + 11801 MEMB 36 POPC C316 CTL3 -0.270000 12.0110 0 + 11802 MEMB 36 POPC H16X HAL3 0.900000E-01 1.00800 0 + 11803 MEMB 36 POPC H16Y HAL3 0.900000E-01 1.00800 0 + 11804 MEMB 36 POPC H16Z HAL3 0.900000E-01 1.00800 0 + 11805 MEMB 37 POPC N NTL -0.600000 14.0070 0 + 11806 MEMB 37 POPC C12 CTL2 -0.100000 12.0110 0 + 11807 MEMB 37 POPC H12A HL 0.250000 1.00800 0 + 11808 MEMB 37 POPC H12B HL 0.250000 1.00800 0 + 11809 MEMB 37 POPC C13 CTL5 -0.350000 12.0110 0 + 11810 MEMB 37 POPC H13A HL 0.250000 1.00800 0 + 11811 MEMB 37 POPC H13B HL 0.250000 1.00800 0 + 11812 MEMB 37 POPC H13C HL 0.250000 1.00800 0 + 11813 MEMB 37 POPC C14 CTL5 -0.350000 12.0110 0 + 11814 MEMB 37 POPC H14A HL 0.250000 1.00800 0 + 11815 MEMB 37 POPC H14B HL 0.250000 1.00800 0 + 11816 MEMB 37 POPC H14C HL 0.250000 1.00800 0 + 11817 MEMB 37 POPC C15 CTL5 -0.350000 12.0110 0 + 11818 MEMB 37 POPC H15A HL 0.250000 1.00800 0 + 11819 MEMB 37 POPC H15B HL 0.250000 1.00800 0 + 11820 MEMB 37 POPC H15C HL 0.250000 1.00800 0 + 11821 MEMB 37 POPC C11 CTL2 -0.800000E-01 12.0110 0 + 11822 MEMB 37 POPC H11A HAL2 0.900000E-01 1.00800 0 + 11823 MEMB 37 POPC H11B HAL2 0.900000E-01 1.00800 0 + 11824 MEMB 37 POPC P PL 1.50000 30.9740 0 + 11825 MEMB 37 POPC O13 O2L -0.780000 15.9994 0 + 11826 MEMB 37 POPC O14 O2L -0.780000 15.9994 0 + 11827 MEMB 37 POPC O12 OSLP -0.570000 15.9994 0 + 11828 MEMB 37 POPC O11 OSLP -0.570000 15.9994 0 + 11829 MEMB 37 POPC C1 CTL2 -0.800000E-01 12.0110 0 + 11830 MEMB 37 POPC HA HAL2 0.900000E-01 1.00800 0 + 11831 MEMB 37 POPC HB HAL2 0.900000E-01 1.00800 0 + 11832 MEMB 37 POPC C2 CTL1 0.170000 12.0110 0 + 11833 MEMB 37 POPC HS HAL1 0.900000E-01 1.00800 0 + 11834 MEMB 37 POPC O21 OSL -0.490000 15.9994 0 + 11835 MEMB 37 POPC C21 CL 0.900000 12.0110 0 + 11836 MEMB 37 POPC O22 OBL -0.630000 15.9994 0 + 11837 MEMB 37 POPC C22 CTL2 -0.220000 12.0110 0 + 11838 MEMB 37 POPC H2R HAL2 0.900000E-01 1.00800 0 + 11839 MEMB 37 POPC H2S HAL2 0.900000E-01 1.00800 0 + 11840 MEMB 37 POPC C3 CTL2 0.800000E-01 12.0110 0 + 11841 MEMB 37 POPC HX HAL2 0.900000E-01 1.00800 0 + 11842 MEMB 37 POPC HY HAL2 0.900000E-01 1.00800 0 + 11843 MEMB 37 POPC O31 OSL -0.490000 15.9994 0 + 11844 MEMB 37 POPC C31 CL 0.900000 12.0110 0 + 11845 MEMB 37 POPC O32 OBL -0.630000 15.9994 0 + 11846 MEMB 37 POPC C32 CTL2 -0.220000 12.0110 0 + 11847 MEMB 37 POPC H2X HAL2 0.900000E-01 1.00800 0 + 11848 MEMB 37 POPC H2Y HAL2 0.900000E-01 1.00800 0 + 11849 MEMB 37 POPC C23 CTL2 -0.180000 12.0110 0 + 11850 MEMB 37 POPC H3R HAL2 0.900000E-01 1.00800 0 + 11851 MEMB 37 POPC H3S HAL2 0.900000E-01 1.00800 0 + 11852 MEMB 37 POPC C24 CTL2 -0.180000 12.0110 0 + 11853 MEMB 37 POPC H4R HAL2 0.900000E-01 1.00800 0 + 11854 MEMB 37 POPC H4S HAL2 0.900000E-01 1.00800 0 + 11855 MEMB 37 POPC C25 CTL2 -0.180000 12.0110 0 + 11856 MEMB 37 POPC H5R HAL2 0.900000E-01 1.00800 0 + 11857 MEMB 37 POPC H5S HAL2 0.900000E-01 1.00800 0 + 11858 MEMB 37 POPC C26 CTL2 -0.180000 12.0110 0 + 11859 MEMB 37 POPC H6R HAL2 0.900000E-01 1.00800 0 + 11860 MEMB 37 POPC H6S HAL2 0.900000E-01 1.00800 0 + 11861 MEMB 37 POPC C27 CTL2 -0.180000 12.0110 0 + 11862 MEMB 37 POPC H7R HAL2 0.900000E-01 1.00800 0 + 11863 MEMB 37 POPC H7S HAL2 0.900000E-01 1.00800 0 + 11864 MEMB 37 POPC C28 CTL2 -0.180000 12.0110 0 + 11865 MEMB 37 POPC H8R HAL2 0.900000E-01 1.00800 0 + 11866 MEMB 37 POPC H8S HAL2 0.900000E-01 1.00800 0 + 11867 MEMB 37 POPC C29 CEL1 -0.150000 12.0110 0 + 11868 MEMB 37 POPC H91 HEL1 0.150000 1.00800 0 + 11869 MEMB 37 POPC C210 CEL1 -0.150000 12.0110 0 + 11870 MEMB 37 POPC H101 HEL1 0.150000 1.00800 0 + 11871 MEMB 37 POPC C211 CTL2 -0.180000 12.0110 0 + 11872 MEMB 37 POPC H11R HAL2 0.900000E-01 1.00800 0 + 11873 MEMB 37 POPC H11S HAL2 0.900000E-01 1.00800 0 + 11874 MEMB 37 POPC C212 CTL2 -0.180000 12.0110 0 + 11875 MEMB 37 POPC H12R HAL2 0.900000E-01 1.00800 0 + 11876 MEMB 37 POPC H12S HAL2 0.900000E-01 1.00800 0 + 11877 MEMB 37 POPC C213 CTL2 -0.180000 12.0110 0 + 11878 MEMB 37 POPC H13R HAL2 0.900000E-01 1.00800 0 + 11879 MEMB 37 POPC H13S HAL2 0.900000E-01 1.00800 0 + 11880 MEMB 37 POPC C214 CTL2 -0.180000 12.0110 0 + 11881 MEMB 37 POPC H14R HAL2 0.900000E-01 1.00800 0 + 11882 MEMB 37 POPC H14S HAL2 0.900000E-01 1.00800 0 + 11883 MEMB 37 POPC C215 CTL2 -0.180000 12.0110 0 + 11884 MEMB 37 POPC H15R HAL2 0.900000E-01 1.00800 0 + 11885 MEMB 37 POPC H15S HAL2 0.900000E-01 1.00800 0 + 11886 MEMB 37 POPC C216 CTL2 -0.180000 12.0110 0 + 11887 MEMB 37 POPC H16R HAL2 0.900000E-01 1.00800 0 + 11888 MEMB 37 POPC H16S HAL2 0.900000E-01 1.00800 0 + 11889 MEMB 37 POPC C217 CTL2 -0.180000 12.0110 0 + 11890 MEMB 37 POPC H17R HAL2 0.900000E-01 1.00800 0 + 11891 MEMB 37 POPC H17S HAL2 0.900000E-01 1.00800 0 + 11892 MEMB 37 POPC C218 CTL3 -0.270000 12.0110 0 + 11893 MEMB 37 POPC H18R HAL3 0.900000E-01 1.00800 0 + 11894 MEMB 37 POPC H18S HAL3 0.900000E-01 1.00800 0 + 11895 MEMB 37 POPC H18T HAL3 0.900000E-01 1.00800 0 + 11896 MEMB 37 POPC C33 CTL2 -0.180000 12.0110 0 + 11897 MEMB 37 POPC H3X HAL2 0.900000E-01 1.00800 0 + 11898 MEMB 37 POPC H3Y HAL2 0.900000E-01 1.00800 0 + 11899 MEMB 37 POPC C34 CTL2 -0.180000 12.0110 0 + 11900 MEMB 37 POPC H4X HAL2 0.900000E-01 1.00800 0 + 11901 MEMB 37 POPC H4Y HAL2 0.900000E-01 1.00800 0 + 11902 MEMB 37 POPC C35 CTL2 -0.180000 12.0110 0 + 11903 MEMB 37 POPC H5X HAL2 0.900000E-01 1.00800 0 + 11904 MEMB 37 POPC H5Y HAL2 0.900000E-01 1.00800 0 + 11905 MEMB 37 POPC C36 CTL2 -0.180000 12.0110 0 + 11906 MEMB 37 POPC H6X HAL2 0.900000E-01 1.00800 0 + 11907 MEMB 37 POPC H6Y HAL2 0.900000E-01 1.00800 0 + 11908 MEMB 37 POPC C37 CTL2 -0.180000 12.0110 0 + 11909 MEMB 37 POPC H7X HAL2 0.900000E-01 1.00800 0 + 11910 MEMB 37 POPC H7Y HAL2 0.900000E-01 1.00800 0 + 11911 MEMB 37 POPC C38 CTL2 -0.180000 12.0110 0 + 11912 MEMB 37 POPC H8X HAL2 0.900000E-01 1.00800 0 + 11913 MEMB 37 POPC H8Y HAL2 0.900000E-01 1.00800 0 + 11914 MEMB 37 POPC C39 CTL2 -0.180000 12.0110 0 + 11915 MEMB 37 POPC H9X HAL2 0.900000E-01 1.00800 0 + 11916 MEMB 37 POPC H9Y HAL2 0.900000E-01 1.00800 0 + 11917 MEMB 37 POPC C310 CTL2 -0.180000 12.0110 0 + 11918 MEMB 37 POPC H10X HAL2 0.900000E-01 1.00800 0 + 11919 MEMB 37 POPC H10Y HAL2 0.900000E-01 1.00800 0 + 11920 MEMB 37 POPC C311 CTL2 -0.180000 12.0110 0 + 11921 MEMB 37 POPC H11X HAL2 0.900000E-01 1.00800 0 + 11922 MEMB 37 POPC H11Y HAL2 0.900000E-01 1.00800 0 + 11923 MEMB 37 POPC C312 CTL2 -0.180000 12.0110 0 + 11924 MEMB 37 POPC H12X HAL2 0.900000E-01 1.00800 0 + 11925 MEMB 37 POPC H12Y HAL2 0.900000E-01 1.00800 0 + 11926 MEMB 37 POPC C313 CTL2 -0.180000 12.0110 0 + 11927 MEMB 37 POPC H13X HAL2 0.900000E-01 1.00800 0 + 11928 MEMB 37 POPC H13Y HAL2 0.900000E-01 1.00800 0 + 11929 MEMB 37 POPC C314 CTL2 -0.180000 12.0110 0 + 11930 MEMB 37 POPC H14X HAL2 0.900000E-01 1.00800 0 + 11931 MEMB 37 POPC H14Y HAL2 0.900000E-01 1.00800 0 + 11932 MEMB 37 POPC C315 CTL2 -0.180000 12.0110 0 + 11933 MEMB 37 POPC H15X HAL2 0.900000E-01 1.00800 0 + 11934 MEMB 37 POPC H15Y HAL2 0.900000E-01 1.00800 0 + 11935 MEMB 37 POPC C316 CTL3 -0.270000 12.0110 0 + 11936 MEMB 37 POPC H16X HAL3 0.900000E-01 1.00800 0 + 11937 MEMB 37 POPC H16Y HAL3 0.900000E-01 1.00800 0 + 11938 MEMB 37 POPC H16Z HAL3 0.900000E-01 1.00800 0 + 11939 MEMB 38 POPC N NTL -0.600000 14.0070 0 + 11940 MEMB 38 POPC C12 CTL2 -0.100000 12.0110 0 + 11941 MEMB 38 POPC H12A HL 0.250000 1.00800 0 + 11942 MEMB 38 POPC H12B HL 0.250000 1.00800 0 + 11943 MEMB 38 POPC C13 CTL5 -0.350000 12.0110 0 + 11944 MEMB 38 POPC H13A HL 0.250000 1.00800 0 + 11945 MEMB 38 POPC H13B HL 0.250000 1.00800 0 + 11946 MEMB 38 POPC H13C HL 0.250000 1.00800 0 + 11947 MEMB 38 POPC C14 CTL5 -0.350000 12.0110 0 + 11948 MEMB 38 POPC H14A HL 0.250000 1.00800 0 + 11949 MEMB 38 POPC H14B HL 0.250000 1.00800 0 + 11950 MEMB 38 POPC H14C HL 0.250000 1.00800 0 + 11951 MEMB 38 POPC C15 CTL5 -0.350000 12.0110 0 + 11952 MEMB 38 POPC H15A HL 0.250000 1.00800 0 + 11953 MEMB 38 POPC H15B HL 0.250000 1.00800 0 + 11954 MEMB 38 POPC H15C HL 0.250000 1.00800 0 + 11955 MEMB 38 POPC C11 CTL2 -0.800000E-01 12.0110 0 + 11956 MEMB 38 POPC H11A HAL2 0.900000E-01 1.00800 0 + 11957 MEMB 38 POPC H11B HAL2 0.900000E-01 1.00800 0 + 11958 MEMB 38 POPC P PL 1.50000 30.9740 0 + 11959 MEMB 38 POPC O13 O2L -0.780000 15.9994 0 + 11960 MEMB 38 POPC O14 O2L -0.780000 15.9994 0 + 11961 MEMB 38 POPC O12 OSLP -0.570000 15.9994 0 + 11962 MEMB 38 POPC O11 OSLP -0.570000 15.9994 0 + 11963 MEMB 38 POPC C1 CTL2 -0.800000E-01 12.0110 0 + 11964 MEMB 38 POPC HA HAL2 0.900000E-01 1.00800 0 + 11965 MEMB 38 POPC HB HAL2 0.900000E-01 1.00800 0 + 11966 MEMB 38 POPC C2 CTL1 0.170000 12.0110 0 + 11967 MEMB 38 POPC HS HAL1 0.900000E-01 1.00800 0 + 11968 MEMB 38 POPC O21 OSL -0.490000 15.9994 0 + 11969 MEMB 38 POPC C21 CL 0.900000 12.0110 0 + 11970 MEMB 38 POPC O22 OBL -0.630000 15.9994 0 + 11971 MEMB 38 POPC C22 CTL2 -0.220000 12.0110 0 + 11972 MEMB 38 POPC H2R HAL2 0.900000E-01 1.00800 0 + 11973 MEMB 38 POPC H2S HAL2 0.900000E-01 1.00800 0 + 11974 MEMB 38 POPC C3 CTL2 0.800000E-01 12.0110 0 + 11975 MEMB 38 POPC HX HAL2 0.900000E-01 1.00800 0 + 11976 MEMB 38 POPC HY HAL2 0.900000E-01 1.00800 0 + 11977 MEMB 38 POPC O31 OSL -0.490000 15.9994 0 + 11978 MEMB 38 POPC C31 CL 0.900000 12.0110 0 + 11979 MEMB 38 POPC O32 OBL -0.630000 15.9994 0 + 11980 MEMB 38 POPC C32 CTL2 -0.220000 12.0110 0 + 11981 MEMB 38 POPC H2X HAL2 0.900000E-01 1.00800 0 + 11982 MEMB 38 POPC H2Y HAL2 0.900000E-01 1.00800 0 + 11983 MEMB 38 POPC C23 CTL2 -0.180000 12.0110 0 + 11984 MEMB 38 POPC H3R HAL2 0.900000E-01 1.00800 0 + 11985 MEMB 38 POPC H3S HAL2 0.900000E-01 1.00800 0 + 11986 MEMB 38 POPC C24 CTL2 -0.180000 12.0110 0 + 11987 MEMB 38 POPC H4R HAL2 0.900000E-01 1.00800 0 + 11988 MEMB 38 POPC H4S HAL2 0.900000E-01 1.00800 0 + 11989 MEMB 38 POPC C25 CTL2 -0.180000 12.0110 0 + 11990 MEMB 38 POPC H5R HAL2 0.900000E-01 1.00800 0 + 11991 MEMB 38 POPC H5S HAL2 0.900000E-01 1.00800 0 + 11992 MEMB 38 POPC C26 CTL2 -0.180000 12.0110 0 + 11993 MEMB 38 POPC H6R HAL2 0.900000E-01 1.00800 0 + 11994 MEMB 38 POPC H6S HAL2 0.900000E-01 1.00800 0 + 11995 MEMB 38 POPC C27 CTL2 -0.180000 12.0110 0 + 11996 MEMB 38 POPC H7R HAL2 0.900000E-01 1.00800 0 + 11997 MEMB 38 POPC H7S HAL2 0.900000E-01 1.00800 0 + 11998 MEMB 38 POPC C28 CTL2 -0.180000 12.0110 0 + 11999 MEMB 38 POPC H8R HAL2 0.900000E-01 1.00800 0 + 12000 MEMB 38 POPC H8S HAL2 0.900000E-01 1.00800 0 + 12001 MEMB 38 POPC C29 CEL1 -0.150000 12.0110 0 + 12002 MEMB 38 POPC H91 HEL1 0.150000 1.00800 0 + 12003 MEMB 38 POPC C210 CEL1 -0.150000 12.0110 0 + 12004 MEMB 38 POPC H101 HEL1 0.150000 1.00800 0 + 12005 MEMB 38 POPC C211 CTL2 -0.180000 12.0110 0 + 12006 MEMB 38 POPC H11R HAL2 0.900000E-01 1.00800 0 + 12007 MEMB 38 POPC H11S HAL2 0.900000E-01 1.00800 0 + 12008 MEMB 38 POPC C212 CTL2 -0.180000 12.0110 0 + 12009 MEMB 38 POPC H12R HAL2 0.900000E-01 1.00800 0 + 12010 MEMB 38 POPC H12S HAL2 0.900000E-01 1.00800 0 + 12011 MEMB 38 POPC C213 CTL2 -0.180000 12.0110 0 + 12012 MEMB 38 POPC H13R HAL2 0.900000E-01 1.00800 0 + 12013 MEMB 38 POPC H13S HAL2 0.900000E-01 1.00800 0 + 12014 MEMB 38 POPC C214 CTL2 -0.180000 12.0110 0 + 12015 MEMB 38 POPC H14R HAL2 0.900000E-01 1.00800 0 + 12016 MEMB 38 POPC H14S HAL2 0.900000E-01 1.00800 0 + 12017 MEMB 38 POPC C215 CTL2 -0.180000 12.0110 0 + 12018 MEMB 38 POPC H15R HAL2 0.900000E-01 1.00800 0 + 12019 MEMB 38 POPC H15S HAL2 0.900000E-01 1.00800 0 + 12020 MEMB 38 POPC C216 CTL2 -0.180000 12.0110 0 + 12021 MEMB 38 POPC H16R HAL2 0.900000E-01 1.00800 0 + 12022 MEMB 38 POPC H16S HAL2 0.900000E-01 1.00800 0 + 12023 MEMB 38 POPC C217 CTL2 -0.180000 12.0110 0 + 12024 MEMB 38 POPC H17R HAL2 0.900000E-01 1.00800 0 + 12025 MEMB 38 POPC H17S HAL2 0.900000E-01 1.00800 0 + 12026 MEMB 38 POPC C218 CTL3 -0.270000 12.0110 0 + 12027 MEMB 38 POPC H18R HAL3 0.900000E-01 1.00800 0 + 12028 MEMB 38 POPC H18S HAL3 0.900000E-01 1.00800 0 + 12029 MEMB 38 POPC H18T HAL3 0.900000E-01 1.00800 0 + 12030 MEMB 38 POPC C33 CTL2 -0.180000 12.0110 0 + 12031 MEMB 38 POPC H3X HAL2 0.900000E-01 1.00800 0 + 12032 MEMB 38 POPC H3Y HAL2 0.900000E-01 1.00800 0 + 12033 MEMB 38 POPC C34 CTL2 -0.180000 12.0110 0 + 12034 MEMB 38 POPC H4X HAL2 0.900000E-01 1.00800 0 + 12035 MEMB 38 POPC H4Y HAL2 0.900000E-01 1.00800 0 + 12036 MEMB 38 POPC C35 CTL2 -0.180000 12.0110 0 + 12037 MEMB 38 POPC H5X HAL2 0.900000E-01 1.00800 0 + 12038 MEMB 38 POPC H5Y HAL2 0.900000E-01 1.00800 0 + 12039 MEMB 38 POPC C36 CTL2 -0.180000 12.0110 0 + 12040 MEMB 38 POPC H6X HAL2 0.900000E-01 1.00800 0 + 12041 MEMB 38 POPC H6Y HAL2 0.900000E-01 1.00800 0 + 12042 MEMB 38 POPC C37 CTL2 -0.180000 12.0110 0 + 12043 MEMB 38 POPC H7X HAL2 0.900000E-01 1.00800 0 + 12044 MEMB 38 POPC H7Y HAL2 0.900000E-01 1.00800 0 + 12045 MEMB 38 POPC C38 CTL2 -0.180000 12.0110 0 + 12046 MEMB 38 POPC H8X HAL2 0.900000E-01 1.00800 0 + 12047 MEMB 38 POPC H8Y HAL2 0.900000E-01 1.00800 0 + 12048 MEMB 38 POPC C39 CTL2 -0.180000 12.0110 0 + 12049 MEMB 38 POPC H9X HAL2 0.900000E-01 1.00800 0 + 12050 MEMB 38 POPC H9Y HAL2 0.900000E-01 1.00800 0 + 12051 MEMB 38 POPC C310 CTL2 -0.180000 12.0110 0 + 12052 MEMB 38 POPC H10X HAL2 0.900000E-01 1.00800 0 + 12053 MEMB 38 POPC H10Y HAL2 0.900000E-01 1.00800 0 + 12054 MEMB 38 POPC C311 CTL2 -0.180000 12.0110 0 + 12055 MEMB 38 POPC H11X HAL2 0.900000E-01 1.00800 0 + 12056 MEMB 38 POPC H11Y HAL2 0.900000E-01 1.00800 0 + 12057 MEMB 38 POPC C312 CTL2 -0.180000 12.0110 0 + 12058 MEMB 38 POPC H12X HAL2 0.900000E-01 1.00800 0 + 12059 MEMB 38 POPC H12Y HAL2 0.900000E-01 1.00800 0 + 12060 MEMB 38 POPC C313 CTL2 -0.180000 12.0110 0 + 12061 MEMB 38 POPC H13X HAL2 0.900000E-01 1.00800 0 + 12062 MEMB 38 POPC H13Y HAL2 0.900000E-01 1.00800 0 + 12063 MEMB 38 POPC C314 CTL2 -0.180000 12.0110 0 + 12064 MEMB 38 POPC H14X HAL2 0.900000E-01 1.00800 0 + 12065 MEMB 38 POPC H14Y HAL2 0.900000E-01 1.00800 0 + 12066 MEMB 38 POPC C315 CTL2 -0.180000 12.0110 0 + 12067 MEMB 38 POPC H15X HAL2 0.900000E-01 1.00800 0 + 12068 MEMB 38 POPC H15Y HAL2 0.900000E-01 1.00800 0 + 12069 MEMB 38 POPC C316 CTL3 -0.270000 12.0110 0 + 12070 MEMB 38 POPC H16X HAL3 0.900000E-01 1.00800 0 + 12071 MEMB 38 POPC H16Y HAL3 0.900000E-01 1.00800 0 + 12072 MEMB 38 POPC H16Z HAL3 0.900000E-01 1.00800 0 + 12073 MEMB 39 POPC N NTL -0.600000 14.0070 0 + 12074 MEMB 39 POPC C12 CTL2 -0.100000 12.0110 0 + 12075 MEMB 39 POPC H12A HL 0.250000 1.00800 0 + 12076 MEMB 39 POPC H12B HL 0.250000 1.00800 0 + 12077 MEMB 39 POPC C13 CTL5 -0.350000 12.0110 0 + 12078 MEMB 39 POPC H13A HL 0.250000 1.00800 0 + 12079 MEMB 39 POPC H13B HL 0.250000 1.00800 0 + 12080 MEMB 39 POPC H13C HL 0.250000 1.00800 0 + 12081 MEMB 39 POPC C14 CTL5 -0.350000 12.0110 0 + 12082 MEMB 39 POPC H14A HL 0.250000 1.00800 0 + 12083 MEMB 39 POPC H14B HL 0.250000 1.00800 0 + 12084 MEMB 39 POPC H14C HL 0.250000 1.00800 0 + 12085 MEMB 39 POPC C15 CTL5 -0.350000 12.0110 0 + 12086 MEMB 39 POPC H15A HL 0.250000 1.00800 0 + 12087 MEMB 39 POPC H15B HL 0.250000 1.00800 0 + 12088 MEMB 39 POPC H15C HL 0.250000 1.00800 0 + 12089 MEMB 39 POPC C11 CTL2 -0.800000E-01 12.0110 0 + 12090 MEMB 39 POPC H11A HAL2 0.900000E-01 1.00800 0 + 12091 MEMB 39 POPC H11B HAL2 0.900000E-01 1.00800 0 + 12092 MEMB 39 POPC P PL 1.50000 30.9740 0 + 12093 MEMB 39 POPC O13 O2L -0.780000 15.9994 0 + 12094 MEMB 39 POPC O14 O2L -0.780000 15.9994 0 + 12095 MEMB 39 POPC O12 OSLP -0.570000 15.9994 0 + 12096 MEMB 39 POPC O11 OSLP -0.570000 15.9994 0 + 12097 MEMB 39 POPC C1 CTL2 -0.800000E-01 12.0110 0 + 12098 MEMB 39 POPC HA HAL2 0.900000E-01 1.00800 0 + 12099 MEMB 39 POPC HB HAL2 0.900000E-01 1.00800 0 + 12100 MEMB 39 POPC C2 CTL1 0.170000 12.0110 0 + 12101 MEMB 39 POPC HS HAL1 0.900000E-01 1.00800 0 + 12102 MEMB 39 POPC O21 OSL -0.490000 15.9994 0 + 12103 MEMB 39 POPC C21 CL 0.900000 12.0110 0 + 12104 MEMB 39 POPC O22 OBL -0.630000 15.9994 0 + 12105 MEMB 39 POPC C22 CTL2 -0.220000 12.0110 0 + 12106 MEMB 39 POPC H2R HAL2 0.900000E-01 1.00800 0 + 12107 MEMB 39 POPC H2S HAL2 0.900000E-01 1.00800 0 + 12108 MEMB 39 POPC C3 CTL2 0.800000E-01 12.0110 0 + 12109 MEMB 39 POPC HX HAL2 0.900000E-01 1.00800 0 + 12110 MEMB 39 POPC HY HAL2 0.900000E-01 1.00800 0 + 12111 MEMB 39 POPC O31 OSL -0.490000 15.9994 0 + 12112 MEMB 39 POPC C31 CL 0.900000 12.0110 0 + 12113 MEMB 39 POPC O32 OBL -0.630000 15.9994 0 + 12114 MEMB 39 POPC C32 CTL2 -0.220000 12.0110 0 + 12115 MEMB 39 POPC H2X HAL2 0.900000E-01 1.00800 0 + 12116 MEMB 39 POPC H2Y HAL2 0.900000E-01 1.00800 0 + 12117 MEMB 39 POPC C23 CTL2 -0.180000 12.0110 0 + 12118 MEMB 39 POPC H3R HAL2 0.900000E-01 1.00800 0 + 12119 MEMB 39 POPC H3S HAL2 0.900000E-01 1.00800 0 + 12120 MEMB 39 POPC C24 CTL2 -0.180000 12.0110 0 + 12121 MEMB 39 POPC H4R HAL2 0.900000E-01 1.00800 0 + 12122 MEMB 39 POPC H4S HAL2 0.900000E-01 1.00800 0 + 12123 MEMB 39 POPC C25 CTL2 -0.180000 12.0110 0 + 12124 MEMB 39 POPC H5R HAL2 0.900000E-01 1.00800 0 + 12125 MEMB 39 POPC H5S HAL2 0.900000E-01 1.00800 0 + 12126 MEMB 39 POPC C26 CTL2 -0.180000 12.0110 0 + 12127 MEMB 39 POPC H6R HAL2 0.900000E-01 1.00800 0 + 12128 MEMB 39 POPC H6S HAL2 0.900000E-01 1.00800 0 + 12129 MEMB 39 POPC C27 CTL2 -0.180000 12.0110 0 + 12130 MEMB 39 POPC H7R HAL2 0.900000E-01 1.00800 0 + 12131 MEMB 39 POPC H7S HAL2 0.900000E-01 1.00800 0 + 12132 MEMB 39 POPC C28 CTL2 -0.180000 12.0110 0 + 12133 MEMB 39 POPC H8R HAL2 0.900000E-01 1.00800 0 + 12134 MEMB 39 POPC H8S HAL2 0.900000E-01 1.00800 0 + 12135 MEMB 39 POPC C29 CEL1 -0.150000 12.0110 0 + 12136 MEMB 39 POPC H91 HEL1 0.150000 1.00800 0 + 12137 MEMB 39 POPC C210 CEL1 -0.150000 12.0110 0 + 12138 MEMB 39 POPC H101 HEL1 0.150000 1.00800 0 + 12139 MEMB 39 POPC C211 CTL2 -0.180000 12.0110 0 + 12140 MEMB 39 POPC H11R HAL2 0.900000E-01 1.00800 0 + 12141 MEMB 39 POPC H11S HAL2 0.900000E-01 1.00800 0 + 12142 MEMB 39 POPC C212 CTL2 -0.180000 12.0110 0 + 12143 MEMB 39 POPC H12R HAL2 0.900000E-01 1.00800 0 + 12144 MEMB 39 POPC H12S HAL2 0.900000E-01 1.00800 0 + 12145 MEMB 39 POPC C213 CTL2 -0.180000 12.0110 0 + 12146 MEMB 39 POPC H13R HAL2 0.900000E-01 1.00800 0 + 12147 MEMB 39 POPC H13S HAL2 0.900000E-01 1.00800 0 + 12148 MEMB 39 POPC C214 CTL2 -0.180000 12.0110 0 + 12149 MEMB 39 POPC H14R HAL2 0.900000E-01 1.00800 0 + 12150 MEMB 39 POPC H14S HAL2 0.900000E-01 1.00800 0 + 12151 MEMB 39 POPC C215 CTL2 -0.180000 12.0110 0 + 12152 MEMB 39 POPC H15R HAL2 0.900000E-01 1.00800 0 + 12153 MEMB 39 POPC H15S HAL2 0.900000E-01 1.00800 0 + 12154 MEMB 39 POPC C216 CTL2 -0.180000 12.0110 0 + 12155 MEMB 39 POPC H16R HAL2 0.900000E-01 1.00800 0 + 12156 MEMB 39 POPC H16S HAL2 0.900000E-01 1.00800 0 + 12157 MEMB 39 POPC C217 CTL2 -0.180000 12.0110 0 + 12158 MEMB 39 POPC H17R HAL2 0.900000E-01 1.00800 0 + 12159 MEMB 39 POPC H17S HAL2 0.900000E-01 1.00800 0 + 12160 MEMB 39 POPC C218 CTL3 -0.270000 12.0110 0 + 12161 MEMB 39 POPC H18R HAL3 0.900000E-01 1.00800 0 + 12162 MEMB 39 POPC H18S HAL3 0.900000E-01 1.00800 0 + 12163 MEMB 39 POPC H18T HAL3 0.900000E-01 1.00800 0 + 12164 MEMB 39 POPC C33 CTL2 -0.180000 12.0110 0 + 12165 MEMB 39 POPC H3X HAL2 0.900000E-01 1.00800 0 + 12166 MEMB 39 POPC H3Y HAL2 0.900000E-01 1.00800 0 + 12167 MEMB 39 POPC C34 CTL2 -0.180000 12.0110 0 + 12168 MEMB 39 POPC H4X HAL2 0.900000E-01 1.00800 0 + 12169 MEMB 39 POPC H4Y HAL2 0.900000E-01 1.00800 0 + 12170 MEMB 39 POPC C35 CTL2 -0.180000 12.0110 0 + 12171 MEMB 39 POPC H5X HAL2 0.900000E-01 1.00800 0 + 12172 MEMB 39 POPC H5Y HAL2 0.900000E-01 1.00800 0 + 12173 MEMB 39 POPC C36 CTL2 -0.180000 12.0110 0 + 12174 MEMB 39 POPC H6X HAL2 0.900000E-01 1.00800 0 + 12175 MEMB 39 POPC H6Y HAL2 0.900000E-01 1.00800 0 + 12176 MEMB 39 POPC C37 CTL2 -0.180000 12.0110 0 + 12177 MEMB 39 POPC H7X HAL2 0.900000E-01 1.00800 0 + 12178 MEMB 39 POPC H7Y HAL2 0.900000E-01 1.00800 0 + 12179 MEMB 39 POPC C38 CTL2 -0.180000 12.0110 0 + 12180 MEMB 39 POPC H8X HAL2 0.900000E-01 1.00800 0 + 12181 MEMB 39 POPC H8Y HAL2 0.900000E-01 1.00800 0 + 12182 MEMB 39 POPC C39 CTL2 -0.180000 12.0110 0 + 12183 MEMB 39 POPC H9X HAL2 0.900000E-01 1.00800 0 + 12184 MEMB 39 POPC H9Y HAL2 0.900000E-01 1.00800 0 + 12185 MEMB 39 POPC C310 CTL2 -0.180000 12.0110 0 + 12186 MEMB 39 POPC H10X HAL2 0.900000E-01 1.00800 0 + 12187 MEMB 39 POPC H10Y HAL2 0.900000E-01 1.00800 0 + 12188 MEMB 39 POPC C311 CTL2 -0.180000 12.0110 0 + 12189 MEMB 39 POPC H11X HAL2 0.900000E-01 1.00800 0 + 12190 MEMB 39 POPC H11Y HAL2 0.900000E-01 1.00800 0 + 12191 MEMB 39 POPC C312 CTL2 -0.180000 12.0110 0 + 12192 MEMB 39 POPC H12X HAL2 0.900000E-01 1.00800 0 + 12193 MEMB 39 POPC H12Y HAL2 0.900000E-01 1.00800 0 + 12194 MEMB 39 POPC C313 CTL2 -0.180000 12.0110 0 + 12195 MEMB 39 POPC H13X HAL2 0.900000E-01 1.00800 0 + 12196 MEMB 39 POPC H13Y HAL2 0.900000E-01 1.00800 0 + 12197 MEMB 39 POPC C314 CTL2 -0.180000 12.0110 0 + 12198 MEMB 39 POPC H14X HAL2 0.900000E-01 1.00800 0 + 12199 MEMB 39 POPC H14Y HAL2 0.900000E-01 1.00800 0 + 12200 MEMB 39 POPC C315 CTL2 -0.180000 12.0110 0 + 12201 MEMB 39 POPC H15X HAL2 0.900000E-01 1.00800 0 + 12202 MEMB 39 POPC H15Y HAL2 0.900000E-01 1.00800 0 + 12203 MEMB 39 POPC C316 CTL3 -0.270000 12.0110 0 + 12204 MEMB 39 POPC H16X HAL3 0.900000E-01 1.00800 0 + 12205 MEMB 39 POPC H16Y HAL3 0.900000E-01 1.00800 0 + 12206 MEMB 39 POPC H16Z HAL3 0.900000E-01 1.00800 0 + 12207 MEMB 40 POPC N NTL -0.600000 14.0070 0 + 12208 MEMB 40 POPC C12 CTL2 -0.100000 12.0110 0 + 12209 MEMB 40 POPC H12A HL 0.250000 1.00800 0 + 12210 MEMB 40 POPC H12B HL 0.250000 1.00800 0 + 12211 MEMB 40 POPC C13 CTL5 -0.350000 12.0110 0 + 12212 MEMB 40 POPC H13A HL 0.250000 1.00800 0 + 12213 MEMB 40 POPC H13B HL 0.250000 1.00800 0 + 12214 MEMB 40 POPC H13C HL 0.250000 1.00800 0 + 12215 MEMB 40 POPC C14 CTL5 -0.350000 12.0110 0 + 12216 MEMB 40 POPC H14A HL 0.250000 1.00800 0 + 12217 MEMB 40 POPC H14B HL 0.250000 1.00800 0 + 12218 MEMB 40 POPC H14C HL 0.250000 1.00800 0 + 12219 MEMB 40 POPC C15 CTL5 -0.350000 12.0110 0 + 12220 MEMB 40 POPC H15A HL 0.250000 1.00800 0 + 12221 MEMB 40 POPC H15B HL 0.250000 1.00800 0 + 12222 MEMB 40 POPC H15C HL 0.250000 1.00800 0 + 12223 MEMB 40 POPC C11 CTL2 -0.800000E-01 12.0110 0 + 12224 MEMB 40 POPC H11A HAL2 0.900000E-01 1.00800 0 + 12225 MEMB 40 POPC H11B HAL2 0.900000E-01 1.00800 0 + 12226 MEMB 40 POPC P PL 1.50000 30.9740 0 + 12227 MEMB 40 POPC O13 O2L -0.780000 15.9994 0 + 12228 MEMB 40 POPC O14 O2L -0.780000 15.9994 0 + 12229 MEMB 40 POPC O12 OSLP -0.570000 15.9994 0 + 12230 MEMB 40 POPC O11 OSLP -0.570000 15.9994 0 + 12231 MEMB 40 POPC C1 CTL2 -0.800000E-01 12.0110 0 + 12232 MEMB 40 POPC HA HAL2 0.900000E-01 1.00800 0 + 12233 MEMB 40 POPC HB HAL2 0.900000E-01 1.00800 0 + 12234 MEMB 40 POPC C2 CTL1 0.170000 12.0110 0 + 12235 MEMB 40 POPC HS HAL1 0.900000E-01 1.00800 0 + 12236 MEMB 40 POPC O21 OSL -0.490000 15.9994 0 + 12237 MEMB 40 POPC C21 CL 0.900000 12.0110 0 + 12238 MEMB 40 POPC O22 OBL -0.630000 15.9994 0 + 12239 MEMB 40 POPC C22 CTL2 -0.220000 12.0110 0 + 12240 MEMB 40 POPC H2R HAL2 0.900000E-01 1.00800 0 + 12241 MEMB 40 POPC H2S HAL2 0.900000E-01 1.00800 0 + 12242 MEMB 40 POPC C3 CTL2 0.800000E-01 12.0110 0 + 12243 MEMB 40 POPC HX HAL2 0.900000E-01 1.00800 0 + 12244 MEMB 40 POPC HY HAL2 0.900000E-01 1.00800 0 + 12245 MEMB 40 POPC O31 OSL -0.490000 15.9994 0 + 12246 MEMB 40 POPC C31 CL 0.900000 12.0110 0 + 12247 MEMB 40 POPC O32 OBL -0.630000 15.9994 0 + 12248 MEMB 40 POPC C32 CTL2 -0.220000 12.0110 0 + 12249 MEMB 40 POPC H2X HAL2 0.900000E-01 1.00800 0 + 12250 MEMB 40 POPC H2Y HAL2 0.900000E-01 1.00800 0 + 12251 MEMB 40 POPC C23 CTL2 -0.180000 12.0110 0 + 12252 MEMB 40 POPC H3R HAL2 0.900000E-01 1.00800 0 + 12253 MEMB 40 POPC H3S HAL2 0.900000E-01 1.00800 0 + 12254 MEMB 40 POPC C24 CTL2 -0.180000 12.0110 0 + 12255 MEMB 40 POPC H4R HAL2 0.900000E-01 1.00800 0 + 12256 MEMB 40 POPC H4S HAL2 0.900000E-01 1.00800 0 + 12257 MEMB 40 POPC C25 CTL2 -0.180000 12.0110 0 + 12258 MEMB 40 POPC H5R HAL2 0.900000E-01 1.00800 0 + 12259 MEMB 40 POPC H5S HAL2 0.900000E-01 1.00800 0 + 12260 MEMB 40 POPC C26 CTL2 -0.180000 12.0110 0 + 12261 MEMB 40 POPC H6R HAL2 0.900000E-01 1.00800 0 + 12262 MEMB 40 POPC H6S HAL2 0.900000E-01 1.00800 0 + 12263 MEMB 40 POPC C27 CTL2 -0.180000 12.0110 0 + 12264 MEMB 40 POPC H7R HAL2 0.900000E-01 1.00800 0 + 12265 MEMB 40 POPC H7S HAL2 0.900000E-01 1.00800 0 + 12266 MEMB 40 POPC C28 CTL2 -0.180000 12.0110 0 + 12267 MEMB 40 POPC H8R HAL2 0.900000E-01 1.00800 0 + 12268 MEMB 40 POPC H8S HAL2 0.900000E-01 1.00800 0 + 12269 MEMB 40 POPC C29 CEL1 -0.150000 12.0110 0 + 12270 MEMB 40 POPC H91 HEL1 0.150000 1.00800 0 + 12271 MEMB 40 POPC C210 CEL1 -0.150000 12.0110 0 + 12272 MEMB 40 POPC H101 HEL1 0.150000 1.00800 0 + 12273 MEMB 40 POPC C211 CTL2 -0.180000 12.0110 0 + 12274 MEMB 40 POPC H11R HAL2 0.900000E-01 1.00800 0 + 12275 MEMB 40 POPC H11S HAL2 0.900000E-01 1.00800 0 + 12276 MEMB 40 POPC C212 CTL2 -0.180000 12.0110 0 + 12277 MEMB 40 POPC H12R HAL2 0.900000E-01 1.00800 0 + 12278 MEMB 40 POPC H12S HAL2 0.900000E-01 1.00800 0 + 12279 MEMB 40 POPC C213 CTL2 -0.180000 12.0110 0 + 12280 MEMB 40 POPC H13R HAL2 0.900000E-01 1.00800 0 + 12281 MEMB 40 POPC H13S HAL2 0.900000E-01 1.00800 0 + 12282 MEMB 40 POPC C214 CTL2 -0.180000 12.0110 0 + 12283 MEMB 40 POPC H14R HAL2 0.900000E-01 1.00800 0 + 12284 MEMB 40 POPC H14S HAL2 0.900000E-01 1.00800 0 + 12285 MEMB 40 POPC C215 CTL2 -0.180000 12.0110 0 + 12286 MEMB 40 POPC H15R HAL2 0.900000E-01 1.00800 0 + 12287 MEMB 40 POPC H15S HAL2 0.900000E-01 1.00800 0 + 12288 MEMB 40 POPC C216 CTL2 -0.180000 12.0110 0 + 12289 MEMB 40 POPC H16R HAL2 0.900000E-01 1.00800 0 + 12290 MEMB 40 POPC H16S HAL2 0.900000E-01 1.00800 0 + 12291 MEMB 40 POPC C217 CTL2 -0.180000 12.0110 0 + 12292 MEMB 40 POPC H17R HAL2 0.900000E-01 1.00800 0 + 12293 MEMB 40 POPC H17S HAL2 0.900000E-01 1.00800 0 + 12294 MEMB 40 POPC C218 CTL3 -0.270000 12.0110 0 + 12295 MEMB 40 POPC H18R HAL3 0.900000E-01 1.00800 0 + 12296 MEMB 40 POPC H18S HAL3 0.900000E-01 1.00800 0 + 12297 MEMB 40 POPC H18T HAL3 0.900000E-01 1.00800 0 + 12298 MEMB 40 POPC C33 CTL2 -0.180000 12.0110 0 + 12299 MEMB 40 POPC H3X HAL2 0.900000E-01 1.00800 0 + 12300 MEMB 40 POPC H3Y HAL2 0.900000E-01 1.00800 0 + 12301 MEMB 40 POPC C34 CTL2 -0.180000 12.0110 0 + 12302 MEMB 40 POPC H4X HAL2 0.900000E-01 1.00800 0 + 12303 MEMB 40 POPC H4Y HAL2 0.900000E-01 1.00800 0 + 12304 MEMB 40 POPC C35 CTL2 -0.180000 12.0110 0 + 12305 MEMB 40 POPC H5X HAL2 0.900000E-01 1.00800 0 + 12306 MEMB 40 POPC H5Y HAL2 0.900000E-01 1.00800 0 + 12307 MEMB 40 POPC C36 CTL2 -0.180000 12.0110 0 + 12308 MEMB 40 POPC H6X HAL2 0.900000E-01 1.00800 0 + 12309 MEMB 40 POPC H6Y HAL2 0.900000E-01 1.00800 0 + 12310 MEMB 40 POPC C37 CTL2 -0.180000 12.0110 0 + 12311 MEMB 40 POPC H7X HAL2 0.900000E-01 1.00800 0 + 12312 MEMB 40 POPC H7Y HAL2 0.900000E-01 1.00800 0 + 12313 MEMB 40 POPC C38 CTL2 -0.180000 12.0110 0 + 12314 MEMB 40 POPC H8X HAL2 0.900000E-01 1.00800 0 + 12315 MEMB 40 POPC H8Y HAL2 0.900000E-01 1.00800 0 + 12316 MEMB 40 POPC C39 CTL2 -0.180000 12.0110 0 + 12317 MEMB 40 POPC H9X HAL2 0.900000E-01 1.00800 0 + 12318 MEMB 40 POPC H9Y HAL2 0.900000E-01 1.00800 0 + 12319 MEMB 40 POPC C310 CTL2 -0.180000 12.0110 0 + 12320 MEMB 40 POPC H10X HAL2 0.900000E-01 1.00800 0 + 12321 MEMB 40 POPC H10Y HAL2 0.900000E-01 1.00800 0 + 12322 MEMB 40 POPC C311 CTL2 -0.180000 12.0110 0 + 12323 MEMB 40 POPC H11X HAL2 0.900000E-01 1.00800 0 + 12324 MEMB 40 POPC H11Y HAL2 0.900000E-01 1.00800 0 + 12325 MEMB 40 POPC C312 CTL2 -0.180000 12.0110 0 + 12326 MEMB 40 POPC H12X HAL2 0.900000E-01 1.00800 0 + 12327 MEMB 40 POPC H12Y HAL2 0.900000E-01 1.00800 0 + 12328 MEMB 40 POPC C313 CTL2 -0.180000 12.0110 0 + 12329 MEMB 40 POPC H13X HAL2 0.900000E-01 1.00800 0 + 12330 MEMB 40 POPC H13Y HAL2 0.900000E-01 1.00800 0 + 12331 MEMB 40 POPC C314 CTL2 -0.180000 12.0110 0 + 12332 MEMB 40 POPC H14X HAL2 0.900000E-01 1.00800 0 + 12333 MEMB 40 POPC H14Y HAL2 0.900000E-01 1.00800 0 + 12334 MEMB 40 POPC C315 CTL2 -0.180000 12.0110 0 + 12335 MEMB 40 POPC H15X HAL2 0.900000E-01 1.00800 0 + 12336 MEMB 40 POPC H15Y HAL2 0.900000E-01 1.00800 0 + 12337 MEMB 40 POPC C316 CTL3 -0.270000 12.0110 0 + 12338 MEMB 40 POPC H16X HAL3 0.900000E-01 1.00800 0 + 12339 MEMB 40 POPC H16Y HAL3 0.900000E-01 1.00800 0 + 12340 MEMB 40 POPC H16Z HAL3 0.900000E-01 1.00800 0 + 12341 MEMB 41 POPC N NTL -0.600000 14.0070 0 + 12342 MEMB 41 POPC C12 CTL2 -0.100000 12.0110 0 + 12343 MEMB 41 POPC H12A HL 0.250000 1.00800 0 + 12344 MEMB 41 POPC H12B HL 0.250000 1.00800 0 + 12345 MEMB 41 POPC C13 CTL5 -0.350000 12.0110 0 + 12346 MEMB 41 POPC H13A HL 0.250000 1.00800 0 + 12347 MEMB 41 POPC H13B HL 0.250000 1.00800 0 + 12348 MEMB 41 POPC H13C HL 0.250000 1.00800 0 + 12349 MEMB 41 POPC C14 CTL5 -0.350000 12.0110 0 + 12350 MEMB 41 POPC H14A HL 0.250000 1.00800 0 + 12351 MEMB 41 POPC H14B HL 0.250000 1.00800 0 + 12352 MEMB 41 POPC H14C HL 0.250000 1.00800 0 + 12353 MEMB 41 POPC C15 CTL5 -0.350000 12.0110 0 + 12354 MEMB 41 POPC H15A HL 0.250000 1.00800 0 + 12355 MEMB 41 POPC H15B HL 0.250000 1.00800 0 + 12356 MEMB 41 POPC H15C HL 0.250000 1.00800 0 + 12357 MEMB 41 POPC C11 CTL2 -0.800000E-01 12.0110 0 + 12358 MEMB 41 POPC H11A HAL2 0.900000E-01 1.00800 0 + 12359 MEMB 41 POPC H11B HAL2 0.900000E-01 1.00800 0 + 12360 MEMB 41 POPC P PL 1.50000 30.9740 0 + 12361 MEMB 41 POPC O13 O2L -0.780000 15.9994 0 + 12362 MEMB 41 POPC O14 O2L -0.780000 15.9994 0 + 12363 MEMB 41 POPC O12 OSLP -0.570000 15.9994 0 + 12364 MEMB 41 POPC O11 OSLP -0.570000 15.9994 0 + 12365 MEMB 41 POPC C1 CTL2 -0.800000E-01 12.0110 0 + 12366 MEMB 41 POPC HA HAL2 0.900000E-01 1.00800 0 + 12367 MEMB 41 POPC HB HAL2 0.900000E-01 1.00800 0 + 12368 MEMB 41 POPC C2 CTL1 0.170000 12.0110 0 + 12369 MEMB 41 POPC HS HAL1 0.900000E-01 1.00800 0 + 12370 MEMB 41 POPC O21 OSL -0.490000 15.9994 0 + 12371 MEMB 41 POPC C21 CL 0.900000 12.0110 0 + 12372 MEMB 41 POPC O22 OBL -0.630000 15.9994 0 + 12373 MEMB 41 POPC C22 CTL2 -0.220000 12.0110 0 + 12374 MEMB 41 POPC H2R HAL2 0.900000E-01 1.00800 0 + 12375 MEMB 41 POPC H2S HAL2 0.900000E-01 1.00800 0 + 12376 MEMB 41 POPC C3 CTL2 0.800000E-01 12.0110 0 + 12377 MEMB 41 POPC HX HAL2 0.900000E-01 1.00800 0 + 12378 MEMB 41 POPC HY HAL2 0.900000E-01 1.00800 0 + 12379 MEMB 41 POPC O31 OSL -0.490000 15.9994 0 + 12380 MEMB 41 POPC C31 CL 0.900000 12.0110 0 + 12381 MEMB 41 POPC O32 OBL -0.630000 15.9994 0 + 12382 MEMB 41 POPC C32 CTL2 -0.220000 12.0110 0 + 12383 MEMB 41 POPC H2X HAL2 0.900000E-01 1.00800 0 + 12384 MEMB 41 POPC H2Y HAL2 0.900000E-01 1.00800 0 + 12385 MEMB 41 POPC C23 CTL2 -0.180000 12.0110 0 + 12386 MEMB 41 POPC H3R HAL2 0.900000E-01 1.00800 0 + 12387 MEMB 41 POPC H3S HAL2 0.900000E-01 1.00800 0 + 12388 MEMB 41 POPC C24 CTL2 -0.180000 12.0110 0 + 12389 MEMB 41 POPC H4R HAL2 0.900000E-01 1.00800 0 + 12390 MEMB 41 POPC H4S HAL2 0.900000E-01 1.00800 0 + 12391 MEMB 41 POPC C25 CTL2 -0.180000 12.0110 0 + 12392 MEMB 41 POPC H5R HAL2 0.900000E-01 1.00800 0 + 12393 MEMB 41 POPC H5S HAL2 0.900000E-01 1.00800 0 + 12394 MEMB 41 POPC C26 CTL2 -0.180000 12.0110 0 + 12395 MEMB 41 POPC H6R HAL2 0.900000E-01 1.00800 0 + 12396 MEMB 41 POPC H6S HAL2 0.900000E-01 1.00800 0 + 12397 MEMB 41 POPC C27 CTL2 -0.180000 12.0110 0 + 12398 MEMB 41 POPC H7R HAL2 0.900000E-01 1.00800 0 + 12399 MEMB 41 POPC H7S HAL2 0.900000E-01 1.00800 0 + 12400 MEMB 41 POPC C28 CTL2 -0.180000 12.0110 0 + 12401 MEMB 41 POPC H8R HAL2 0.900000E-01 1.00800 0 + 12402 MEMB 41 POPC H8S HAL2 0.900000E-01 1.00800 0 + 12403 MEMB 41 POPC C29 CEL1 -0.150000 12.0110 0 + 12404 MEMB 41 POPC H91 HEL1 0.150000 1.00800 0 + 12405 MEMB 41 POPC C210 CEL1 -0.150000 12.0110 0 + 12406 MEMB 41 POPC H101 HEL1 0.150000 1.00800 0 + 12407 MEMB 41 POPC C211 CTL2 -0.180000 12.0110 0 + 12408 MEMB 41 POPC H11R HAL2 0.900000E-01 1.00800 0 + 12409 MEMB 41 POPC H11S HAL2 0.900000E-01 1.00800 0 + 12410 MEMB 41 POPC C212 CTL2 -0.180000 12.0110 0 + 12411 MEMB 41 POPC H12R HAL2 0.900000E-01 1.00800 0 + 12412 MEMB 41 POPC H12S HAL2 0.900000E-01 1.00800 0 + 12413 MEMB 41 POPC C213 CTL2 -0.180000 12.0110 0 + 12414 MEMB 41 POPC H13R HAL2 0.900000E-01 1.00800 0 + 12415 MEMB 41 POPC H13S HAL2 0.900000E-01 1.00800 0 + 12416 MEMB 41 POPC C214 CTL2 -0.180000 12.0110 0 + 12417 MEMB 41 POPC H14R HAL2 0.900000E-01 1.00800 0 + 12418 MEMB 41 POPC H14S HAL2 0.900000E-01 1.00800 0 + 12419 MEMB 41 POPC C215 CTL2 -0.180000 12.0110 0 + 12420 MEMB 41 POPC H15R HAL2 0.900000E-01 1.00800 0 + 12421 MEMB 41 POPC H15S HAL2 0.900000E-01 1.00800 0 + 12422 MEMB 41 POPC C216 CTL2 -0.180000 12.0110 0 + 12423 MEMB 41 POPC H16R HAL2 0.900000E-01 1.00800 0 + 12424 MEMB 41 POPC H16S HAL2 0.900000E-01 1.00800 0 + 12425 MEMB 41 POPC C217 CTL2 -0.180000 12.0110 0 + 12426 MEMB 41 POPC H17R HAL2 0.900000E-01 1.00800 0 + 12427 MEMB 41 POPC H17S HAL2 0.900000E-01 1.00800 0 + 12428 MEMB 41 POPC C218 CTL3 -0.270000 12.0110 0 + 12429 MEMB 41 POPC H18R HAL3 0.900000E-01 1.00800 0 + 12430 MEMB 41 POPC H18S HAL3 0.900000E-01 1.00800 0 + 12431 MEMB 41 POPC H18T HAL3 0.900000E-01 1.00800 0 + 12432 MEMB 41 POPC C33 CTL2 -0.180000 12.0110 0 + 12433 MEMB 41 POPC H3X HAL2 0.900000E-01 1.00800 0 + 12434 MEMB 41 POPC H3Y HAL2 0.900000E-01 1.00800 0 + 12435 MEMB 41 POPC C34 CTL2 -0.180000 12.0110 0 + 12436 MEMB 41 POPC H4X HAL2 0.900000E-01 1.00800 0 + 12437 MEMB 41 POPC H4Y HAL2 0.900000E-01 1.00800 0 + 12438 MEMB 41 POPC C35 CTL2 -0.180000 12.0110 0 + 12439 MEMB 41 POPC H5X HAL2 0.900000E-01 1.00800 0 + 12440 MEMB 41 POPC H5Y HAL2 0.900000E-01 1.00800 0 + 12441 MEMB 41 POPC C36 CTL2 -0.180000 12.0110 0 + 12442 MEMB 41 POPC H6X HAL2 0.900000E-01 1.00800 0 + 12443 MEMB 41 POPC H6Y HAL2 0.900000E-01 1.00800 0 + 12444 MEMB 41 POPC C37 CTL2 -0.180000 12.0110 0 + 12445 MEMB 41 POPC H7X HAL2 0.900000E-01 1.00800 0 + 12446 MEMB 41 POPC H7Y HAL2 0.900000E-01 1.00800 0 + 12447 MEMB 41 POPC C38 CTL2 -0.180000 12.0110 0 + 12448 MEMB 41 POPC H8X HAL2 0.900000E-01 1.00800 0 + 12449 MEMB 41 POPC H8Y HAL2 0.900000E-01 1.00800 0 + 12450 MEMB 41 POPC C39 CTL2 -0.180000 12.0110 0 + 12451 MEMB 41 POPC H9X HAL2 0.900000E-01 1.00800 0 + 12452 MEMB 41 POPC H9Y HAL2 0.900000E-01 1.00800 0 + 12453 MEMB 41 POPC C310 CTL2 -0.180000 12.0110 0 + 12454 MEMB 41 POPC H10X HAL2 0.900000E-01 1.00800 0 + 12455 MEMB 41 POPC H10Y HAL2 0.900000E-01 1.00800 0 + 12456 MEMB 41 POPC C311 CTL2 -0.180000 12.0110 0 + 12457 MEMB 41 POPC H11X HAL2 0.900000E-01 1.00800 0 + 12458 MEMB 41 POPC H11Y HAL2 0.900000E-01 1.00800 0 + 12459 MEMB 41 POPC C312 CTL2 -0.180000 12.0110 0 + 12460 MEMB 41 POPC H12X HAL2 0.900000E-01 1.00800 0 + 12461 MEMB 41 POPC H12Y HAL2 0.900000E-01 1.00800 0 + 12462 MEMB 41 POPC C313 CTL2 -0.180000 12.0110 0 + 12463 MEMB 41 POPC H13X HAL2 0.900000E-01 1.00800 0 + 12464 MEMB 41 POPC H13Y HAL2 0.900000E-01 1.00800 0 + 12465 MEMB 41 POPC C314 CTL2 -0.180000 12.0110 0 + 12466 MEMB 41 POPC H14X HAL2 0.900000E-01 1.00800 0 + 12467 MEMB 41 POPC H14Y HAL2 0.900000E-01 1.00800 0 + 12468 MEMB 41 POPC C315 CTL2 -0.180000 12.0110 0 + 12469 MEMB 41 POPC H15X HAL2 0.900000E-01 1.00800 0 + 12470 MEMB 41 POPC H15Y HAL2 0.900000E-01 1.00800 0 + 12471 MEMB 41 POPC C316 CTL3 -0.270000 12.0110 0 + 12472 MEMB 41 POPC H16X HAL3 0.900000E-01 1.00800 0 + 12473 MEMB 41 POPC H16Y HAL3 0.900000E-01 1.00800 0 + 12474 MEMB 41 POPC H16Z HAL3 0.900000E-01 1.00800 0 + 12475 MEMB 42 POPC N NTL -0.600000 14.0070 0 + 12476 MEMB 42 POPC C12 CTL2 -0.100000 12.0110 0 + 12477 MEMB 42 POPC H12A HL 0.250000 1.00800 0 + 12478 MEMB 42 POPC H12B HL 0.250000 1.00800 0 + 12479 MEMB 42 POPC C13 CTL5 -0.350000 12.0110 0 + 12480 MEMB 42 POPC H13A HL 0.250000 1.00800 0 + 12481 MEMB 42 POPC H13B HL 0.250000 1.00800 0 + 12482 MEMB 42 POPC H13C HL 0.250000 1.00800 0 + 12483 MEMB 42 POPC C14 CTL5 -0.350000 12.0110 0 + 12484 MEMB 42 POPC H14A HL 0.250000 1.00800 0 + 12485 MEMB 42 POPC H14B HL 0.250000 1.00800 0 + 12486 MEMB 42 POPC H14C HL 0.250000 1.00800 0 + 12487 MEMB 42 POPC C15 CTL5 -0.350000 12.0110 0 + 12488 MEMB 42 POPC H15A HL 0.250000 1.00800 0 + 12489 MEMB 42 POPC H15B HL 0.250000 1.00800 0 + 12490 MEMB 42 POPC H15C HL 0.250000 1.00800 0 + 12491 MEMB 42 POPC C11 CTL2 -0.800000E-01 12.0110 0 + 12492 MEMB 42 POPC H11A HAL2 0.900000E-01 1.00800 0 + 12493 MEMB 42 POPC H11B HAL2 0.900000E-01 1.00800 0 + 12494 MEMB 42 POPC P PL 1.50000 30.9740 0 + 12495 MEMB 42 POPC O13 O2L -0.780000 15.9994 0 + 12496 MEMB 42 POPC O14 O2L -0.780000 15.9994 0 + 12497 MEMB 42 POPC O12 OSLP -0.570000 15.9994 0 + 12498 MEMB 42 POPC O11 OSLP -0.570000 15.9994 0 + 12499 MEMB 42 POPC C1 CTL2 -0.800000E-01 12.0110 0 + 12500 MEMB 42 POPC HA HAL2 0.900000E-01 1.00800 0 + 12501 MEMB 42 POPC HB HAL2 0.900000E-01 1.00800 0 + 12502 MEMB 42 POPC C2 CTL1 0.170000 12.0110 0 + 12503 MEMB 42 POPC HS HAL1 0.900000E-01 1.00800 0 + 12504 MEMB 42 POPC O21 OSL -0.490000 15.9994 0 + 12505 MEMB 42 POPC C21 CL 0.900000 12.0110 0 + 12506 MEMB 42 POPC O22 OBL -0.630000 15.9994 0 + 12507 MEMB 42 POPC C22 CTL2 -0.220000 12.0110 0 + 12508 MEMB 42 POPC H2R HAL2 0.900000E-01 1.00800 0 + 12509 MEMB 42 POPC H2S HAL2 0.900000E-01 1.00800 0 + 12510 MEMB 42 POPC C3 CTL2 0.800000E-01 12.0110 0 + 12511 MEMB 42 POPC HX HAL2 0.900000E-01 1.00800 0 + 12512 MEMB 42 POPC HY HAL2 0.900000E-01 1.00800 0 + 12513 MEMB 42 POPC O31 OSL -0.490000 15.9994 0 + 12514 MEMB 42 POPC C31 CL 0.900000 12.0110 0 + 12515 MEMB 42 POPC O32 OBL -0.630000 15.9994 0 + 12516 MEMB 42 POPC C32 CTL2 -0.220000 12.0110 0 + 12517 MEMB 42 POPC H2X HAL2 0.900000E-01 1.00800 0 + 12518 MEMB 42 POPC H2Y HAL2 0.900000E-01 1.00800 0 + 12519 MEMB 42 POPC C23 CTL2 -0.180000 12.0110 0 + 12520 MEMB 42 POPC H3R HAL2 0.900000E-01 1.00800 0 + 12521 MEMB 42 POPC H3S HAL2 0.900000E-01 1.00800 0 + 12522 MEMB 42 POPC C24 CTL2 -0.180000 12.0110 0 + 12523 MEMB 42 POPC H4R HAL2 0.900000E-01 1.00800 0 + 12524 MEMB 42 POPC H4S HAL2 0.900000E-01 1.00800 0 + 12525 MEMB 42 POPC C25 CTL2 -0.180000 12.0110 0 + 12526 MEMB 42 POPC H5R HAL2 0.900000E-01 1.00800 0 + 12527 MEMB 42 POPC H5S HAL2 0.900000E-01 1.00800 0 + 12528 MEMB 42 POPC C26 CTL2 -0.180000 12.0110 0 + 12529 MEMB 42 POPC H6R HAL2 0.900000E-01 1.00800 0 + 12530 MEMB 42 POPC H6S HAL2 0.900000E-01 1.00800 0 + 12531 MEMB 42 POPC C27 CTL2 -0.180000 12.0110 0 + 12532 MEMB 42 POPC H7R HAL2 0.900000E-01 1.00800 0 + 12533 MEMB 42 POPC H7S HAL2 0.900000E-01 1.00800 0 + 12534 MEMB 42 POPC C28 CTL2 -0.180000 12.0110 0 + 12535 MEMB 42 POPC H8R HAL2 0.900000E-01 1.00800 0 + 12536 MEMB 42 POPC H8S HAL2 0.900000E-01 1.00800 0 + 12537 MEMB 42 POPC C29 CEL1 -0.150000 12.0110 0 + 12538 MEMB 42 POPC H91 HEL1 0.150000 1.00800 0 + 12539 MEMB 42 POPC C210 CEL1 -0.150000 12.0110 0 + 12540 MEMB 42 POPC H101 HEL1 0.150000 1.00800 0 + 12541 MEMB 42 POPC C211 CTL2 -0.180000 12.0110 0 + 12542 MEMB 42 POPC H11R HAL2 0.900000E-01 1.00800 0 + 12543 MEMB 42 POPC H11S HAL2 0.900000E-01 1.00800 0 + 12544 MEMB 42 POPC C212 CTL2 -0.180000 12.0110 0 + 12545 MEMB 42 POPC H12R HAL2 0.900000E-01 1.00800 0 + 12546 MEMB 42 POPC H12S HAL2 0.900000E-01 1.00800 0 + 12547 MEMB 42 POPC C213 CTL2 -0.180000 12.0110 0 + 12548 MEMB 42 POPC H13R HAL2 0.900000E-01 1.00800 0 + 12549 MEMB 42 POPC H13S HAL2 0.900000E-01 1.00800 0 + 12550 MEMB 42 POPC C214 CTL2 -0.180000 12.0110 0 + 12551 MEMB 42 POPC H14R HAL2 0.900000E-01 1.00800 0 + 12552 MEMB 42 POPC H14S HAL2 0.900000E-01 1.00800 0 + 12553 MEMB 42 POPC C215 CTL2 -0.180000 12.0110 0 + 12554 MEMB 42 POPC H15R HAL2 0.900000E-01 1.00800 0 + 12555 MEMB 42 POPC H15S HAL2 0.900000E-01 1.00800 0 + 12556 MEMB 42 POPC C216 CTL2 -0.180000 12.0110 0 + 12557 MEMB 42 POPC H16R HAL2 0.900000E-01 1.00800 0 + 12558 MEMB 42 POPC H16S HAL2 0.900000E-01 1.00800 0 + 12559 MEMB 42 POPC C217 CTL2 -0.180000 12.0110 0 + 12560 MEMB 42 POPC H17R HAL2 0.900000E-01 1.00800 0 + 12561 MEMB 42 POPC H17S HAL2 0.900000E-01 1.00800 0 + 12562 MEMB 42 POPC C218 CTL3 -0.270000 12.0110 0 + 12563 MEMB 42 POPC H18R HAL3 0.900000E-01 1.00800 0 + 12564 MEMB 42 POPC H18S HAL3 0.900000E-01 1.00800 0 + 12565 MEMB 42 POPC H18T HAL3 0.900000E-01 1.00800 0 + 12566 MEMB 42 POPC C33 CTL2 -0.180000 12.0110 0 + 12567 MEMB 42 POPC H3X HAL2 0.900000E-01 1.00800 0 + 12568 MEMB 42 POPC H3Y HAL2 0.900000E-01 1.00800 0 + 12569 MEMB 42 POPC C34 CTL2 -0.180000 12.0110 0 + 12570 MEMB 42 POPC H4X HAL2 0.900000E-01 1.00800 0 + 12571 MEMB 42 POPC H4Y HAL2 0.900000E-01 1.00800 0 + 12572 MEMB 42 POPC C35 CTL2 -0.180000 12.0110 0 + 12573 MEMB 42 POPC H5X HAL2 0.900000E-01 1.00800 0 + 12574 MEMB 42 POPC H5Y HAL2 0.900000E-01 1.00800 0 + 12575 MEMB 42 POPC C36 CTL2 -0.180000 12.0110 0 + 12576 MEMB 42 POPC H6X HAL2 0.900000E-01 1.00800 0 + 12577 MEMB 42 POPC H6Y HAL2 0.900000E-01 1.00800 0 + 12578 MEMB 42 POPC C37 CTL2 -0.180000 12.0110 0 + 12579 MEMB 42 POPC H7X HAL2 0.900000E-01 1.00800 0 + 12580 MEMB 42 POPC H7Y HAL2 0.900000E-01 1.00800 0 + 12581 MEMB 42 POPC C38 CTL2 -0.180000 12.0110 0 + 12582 MEMB 42 POPC H8X HAL2 0.900000E-01 1.00800 0 + 12583 MEMB 42 POPC H8Y HAL2 0.900000E-01 1.00800 0 + 12584 MEMB 42 POPC C39 CTL2 -0.180000 12.0110 0 + 12585 MEMB 42 POPC H9X HAL2 0.900000E-01 1.00800 0 + 12586 MEMB 42 POPC H9Y HAL2 0.900000E-01 1.00800 0 + 12587 MEMB 42 POPC C310 CTL2 -0.180000 12.0110 0 + 12588 MEMB 42 POPC H10X HAL2 0.900000E-01 1.00800 0 + 12589 MEMB 42 POPC H10Y HAL2 0.900000E-01 1.00800 0 + 12590 MEMB 42 POPC C311 CTL2 -0.180000 12.0110 0 + 12591 MEMB 42 POPC H11X HAL2 0.900000E-01 1.00800 0 + 12592 MEMB 42 POPC H11Y HAL2 0.900000E-01 1.00800 0 + 12593 MEMB 42 POPC C312 CTL2 -0.180000 12.0110 0 + 12594 MEMB 42 POPC H12X HAL2 0.900000E-01 1.00800 0 + 12595 MEMB 42 POPC H12Y HAL2 0.900000E-01 1.00800 0 + 12596 MEMB 42 POPC C313 CTL2 -0.180000 12.0110 0 + 12597 MEMB 42 POPC H13X HAL2 0.900000E-01 1.00800 0 + 12598 MEMB 42 POPC H13Y HAL2 0.900000E-01 1.00800 0 + 12599 MEMB 42 POPC C314 CTL2 -0.180000 12.0110 0 + 12600 MEMB 42 POPC H14X HAL2 0.900000E-01 1.00800 0 + 12601 MEMB 42 POPC H14Y HAL2 0.900000E-01 1.00800 0 + 12602 MEMB 42 POPC C315 CTL2 -0.180000 12.0110 0 + 12603 MEMB 42 POPC H15X HAL2 0.900000E-01 1.00800 0 + 12604 MEMB 42 POPC H15Y HAL2 0.900000E-01 1.00800 0 + 12605 MEMB 42 POPC C316 CTL3 -0.270000 12.0110 0 + 12606 MEMB 42 POPC H16X HAL3 0.900000E-01 1.00800 0 + 12607 MEMB 42 POPC H16Y HAL3 0.900000E-01 1.00800 0 + 12608 MEMB 42 POPC H16Z HAL3 0.900000E-01 1.00800 0 + 12609 MEMB 43 POPC N NTL -0.600000 14.0070 0 + 12610 MEMB 43 POPC C12 CTL2 -0.100000 12.0110 0 + 12611 MEMB 43 POPC H12A HL 0.250000 1.00800 0 + 12612 MEMB 43 POPC H12B HL 0.250000 1.00800 0 + 12613 MEMB 43 POPC C13 CTL5 -0.350000 12.0110 0 + 12614 MEMB 43 POPC H13A HL 0.250000 1.00800 0 + 12615 MEMB 43 POPC H13B HL 0.250000 1.00800 0 + 12616 MEMB 43 POPC H13C HL 0.250000 1.00800 0 + 12617 MEMB 43 POPC C14 CTL5 -0.350000 12.0110 0 + 12618 MEMB 43 POPC H14A HL 0.250000 1.00800 0 + 12619 MEMB 43 POPC H14B HL 0.250000 1.00800 0 + 12620 MEMB 43 POPC H14C HL 0.250000 1.00800 0 + 12621 MEMB 43 POPC C15 CTL5 -0.350000 12.0110 0 + 12622 MEMB 43 POPC H15A HL 0.250000 1.00800 0 + 12623 MEMB 43 POPC H15B HL 0.250000 1.00800 0 + 12624 MEMB 43 POPC H15C HL 0.250000 1.00800 0 + 12625 MEMB 43 POPC C11 CTL2 -0.800000E-01 12.0110 0 + 12626 MEMB 43 POPC H11A HAL2 0.900000E-01 1.00800 0 + 12627 MEMB 43 POPC H11B HAL2 0.900000E-01 1.00800 0 + 12628 MEMB 43 POPC P PL 1.50000 30.9740 0 + 12629 MEMB 43 POPC O13 O2L -0.780000 15.9994 0 + 12630 MEMB 43 POPC O14 O2L -0.780000 15.9994 0 + 12631 MEMB 43 POPC O12 OSLP -0.570000 15.9994 0 + 12632 MEMB 43 POPC O11 OSLP -0.570000 15.9994 0 + 12633 MEMB 43 POPC C1 CTL2 -0.800000E-01 12.0110 0 + 12634 MEMB 43 POPC HA HAL2 0.900000E-01 1.00800 0 + 12635 MEMB 43 POPC HB HAL2 0.900000E-01 1.00800 0 + 12636 MEMB 43 POPC C2 CTL1 0.170000 12.0110 0 + 12637 MEMB 43 POPC HS HAL1 0.900000E-01 1.00800 0 + 12638 MEMB 43 POPC O21 OSL -0.490000 15.9994 0 + 12639 MEMB 43 POPC C21 CL 0.900000 12.0110 0 + 12640 MEMB 43 POPC O22 OBL -0.630000 15.9994 0 + 12641 MEMB 43 POPC C22 CTL2 -0.220000 12.0110 0 + 12642 MEMB 43 POPC H2R HAL2 0.900000E-01 1.00800 0 + 12643 MEMB 43 POPC H2S HAL2 0.900000E-01 1.00800 0 + 12644 MEMB 43 POPC C3 CTL2 0.800000E-01 12.0110 0 + 12645 MEMB 43 POPC HX HAL2 0.900000E-01 1.00800 0 + 12646 MEMB 43 POPC HY HAL2 0.900000E-01 1.00800 0 + 12647 MEMB 43 POPC O31 OSL -0.490000 15.9994 0 + 12648 MEMB 43 POPC C31 CL 0.900000 12.0110 0 + 12649 MEMB 43 POPC O32 OBL -0.630000 15.9994 0 + 12650 MEMB 43 POPC C32 CTL2 -0.220000 12.0110 0 + 12651 MEMB 43 POPC H2X HAL2 0.900000E-01 1.00800 0 + 12652 MEMB 43 POPC H2Y HAL2 0.900000E-01 1.00800 0 + 12653 MEMB 43 POPC C23 CTL2 -0.180000 12.0110 0 + 12654 MEMB 43 POPC H3R HAL2 0.900000E-01 1.00800 0 + 12655 MEMB 43 POPC H3S HAL2 0.900000E-01 1.00800 0 + 12656 MEMB 43 POPC C24 CTL2 -0.180000 12.0110 0 + 12657 MEMB 43 POPC H4R HAL2 0.900000E-01 1.00800 0 + 12658 MEMB 43 POPC H4S HAL2 0.900000E-01 1.00800 0 + 12659 MEMB 43 POPC C25 CTL2 -0.180000 12.0110 0 + 12660 MEMB 43 POPC H5R HAL2 0.900000E-01 1.00800 0 + 12661 MEMB 43 POPC H5S HAL2 0.900000E-01 1.00800 0 + 12662 MEMB 43 POPC C26 CTL2 -0.180000 12.0110 0 + 12663 MEMB 43 POPC H6R HAL2 0.900000E-01 1.00800 0 + 12664 MEMB 43 POPC H6S HAL2 0.900000E-01 1.00800 0 + 12665 MEMB 43 POPC C27 CTL2 -0.180000 12.0110 0 + 12666 MEMB 43 POPC H7R HAL2 0.900000E-01 1.00800 0 + 12667 MEMB 43 POPC H7S HAL2 0.900000E-01 1.00800 0 + 12668 MEMB 43 POPC C28 CTL2 -0.180000 12.0110 0 + 12669 MEMB 43 POPC H8R HAL2 0.900000E-01 1.00800 0 + 12670 MEMB 43 POPC H8S HAL2 0.900000E-01 1.00800 0 + 12671 MEMB 43 POPC C29 CEL1 -0.150000 12.0110 0 + 12672 MEMB 43 POPC H91 HEL1 0.150000 1.00800 0 + 12673 MEMB 43 POPC C210 CEL1 -0.150000 12.0110 0 + 12674 MEMB 43 POPC H101 HEL1 0.150000 1.00800 0 + 12675 MEMB 43 POPC C211 CTL2 -0.180000 12.0110 0 + 12676 MEMB 43 POPC H11R HAL2 0.900000E-01 1.00800 0 + 12677 MEMB 43 POPC H11S HAL2 0.900000E-01 1.00800 0 + 12678 MEMB 43 POPC C212 CTL2 -0.180000 12.0110 0 + 12679 MEMB 43 POPC H12R HAL2 0.900000E-01 1.00800 0 + 12680 MEMB 43 POPC H12S HAL2 0.900000E-01 1.00800 0 + 12681 MEMB 43 POPC C213 CTL2 -0.180000 12.0110 0 + 12682 MEMB 43 POPC H13R HAL2 0.900000E-01 1.00800 0 + 12683 MEMB 43 POPC H13S HAL2 0.900000E-01 1.00800 0 + 12684 MEMB 43 POPC C214 CTL2 -0.180000 12.0110 0 + 12685 MEMB 43 POPC H14R HAL2 0.900000E-01 1.00800 0 + 12686 MEMB 43 POPC H14S HAL2 0.900000E-01 1.00800 0 + 12687 MEMB 43 POPC C215 CTL2 -0.180000 12.0110 0 + 12688 MEMB 43 POPC H15R HAL2 0.900000E-01 1.00800 0 + 12689 MEMB 43 POPC H15S HAL2 0.900000E-01 1.00800 0 + 12690 MEMB 43 POPC C216 CTL2 -0.180000 12.0110 0 + 12691 MEMB 43 POPC H16R HAL2 0.900000E-01 1.00800 0 + 12692 MEMB 43 POPC H16S HAL2 0.900000E-01 1.00800 0 + 12693 MEMB 43 POPC C217 CTL2 -0.180000 12.0110 0 + 12694 MEMB 43 POPC H17R HAL2 0.900000E-01 1.00800 0 + 12695 MEMB 43 POPC H17S HAL2 0.900000E-01 1.00800 0 + 12696 MEMB 43 POPC C218 CTL3 -0.270000 12.0110 0 + 12697 MEMB 43 POPC H18R HAL3 0.900000E-01 1.00800 0 + 12698 MEMB 43 POPC H18S HAL3 0.900000E-01 1.00800 0 + 12699 MEMB 43 POPC H18T HAL3 0.900000E-01 1.00800 0 + 12700 MEMB 43 POPC C33 CTL2 -0.180000 12.0110 0 + 12701 MEMB 43 POPC H3X HAL2 0.900000E-01 1.00800 0 + 12702 MEMB 43 POPC H3Y HAL2 0.900000E-01 1.00800 0 + 12703 MEMB 43 POPC C34 CTL2 -0.180000 12.0110 0 + 12704 MEMB 43 POPC H4X HAL2 0.900000E-01 1.00800 0 + 12705 MEMB 43 POPC H4Y HAL2 0.900000E-01 1.00800 0 + 12706 MEMB 43 POPC C35 CTL2 -0.180000 12.0110 0 + 12707 MEMB 43 POPC H5X HAL2 0.900000E-01 1.00800 0 + 12708 MEMB 43 POPC H5Y HAL2 0.900000E-01 1.00800 0 + 12709 MEMB 43 POPC C36 CTL2 -0.180000 12.0110 0 + 12710 MEMB 43 POPC H6X HAL2 0.900000E-01 1.00800 0 + 12711 MEMB 43 POPC H6Y HAL2 0.900000E-01 1.00800 0 + 12712 MEMB 43 POPC C37 CTL2 -0.180000 12.0110 0 + 12713 MEMB 43 POPC H7X HAL2 0.900000E-01 1.00800 0 + 12714 MEMB 43 POPC H7Y HAL2 0.900000E-01 1.00800 0 + 12715 MEMB 43 POPC C38 CTL2 -0.180000 12.0110 0 + 12716 MEMB 43 POPC H8X HAL2 0.900000E-01 1.00800 0 + 12717 MEMB 43 POPC H8Y HAL2 0.900000E-01 1.00800 0 + 12718 MEMB 43 POPC C39 CTL2 -0.180000 12.0110 0 + 12719 MEMB 43 POPC H9X HAL2 0.900000E-01 1.00800 0 + 12720 MEMB 43 POPC H9Y HAL2 0.900000E-01 1.00800 0 + 12721 MEMB 43 POPC C310 CTL2 -0.180000 12.0110 0 + 12722 MEMB 43 POPC H10X HAL2 0.900000E-01 1.00800 0 + 12723 MEMB 43 POPC H10Y HAL2 0.900000E-01 1.00800 0 + 12724 MEMB 43 POPC C311 CTL2 -0.180000 12.0110 0 + 12725 MEMB 43 POPC H11X HAL2 0.900000E-01 1.00800 0 + 12726 MEMB 43 POPC H11Y HAL2 0.900000E-01 1.00800 0 + 12727 MEMB 43 POPC C312 CTL2 -0.180000 12.0110 0 + 12728 MEMB 43 POPC H12X HAL2 0.900000E-01 1.00800 0 + 12729 MEMB 43 POPC H12Y HAL2 0.900000E-01 1.00800 0 + 12730 MEMB 43 POPC C313 CTL2 -0.180000 12.0110 0 + 12731 MEMB 43 POPC H13X HAL2 0.900000E-01 1.00800 0 + 12732 MEMB 43 POPC H13Y HAL2 0.900000E-01 1.00800 0 + 12733 MEMB 43 POPC C314 CTL2 -0.180000 12.0110 0 + 12734 MEMB 43 POPC H14X HAL2 0.900000E-01 1.00800 0 + 12735 MEMB 43 POPC H14Y HAL2 0.900000E-01 1.00800 0 + 12736 MEMB 43 POPC C315 CTL2 -0.180000 12.0110 0 + 12737 MEMB 43 POPC H15X HAL2 0.900000E-01 1.00800 0 + 12738 MEMB 43 POPC H15Y HAL2 0.900000E-01 1.00800 0 + 12739 MEMB 43 POPC C316 CTL3 -0.270000 12.0110 0 + 12740 MEMB 43 POPC H16X HAL3 0.900000E-01 1.00800 0 + 12741 MEMB 43 POPC H16Y HAL3 0.900000E-01 1.00800 0 + 12742 MEMB 43 POPC H16Z HAL3 0.900000E-01 1.00800 0 + 12743 MEMB 44 POPC N NTL -0.600000 14.0070 0 + 12744 MEMB 44 POPC C12 CTL2 -0.100000 12.0110 0 + 12745 MEMB 44 POPC H12A HL 0.250000 1.00800 0 + 12746 MEMB 44 POPC H12B HL 0.250000 1.00800 0 + 12747 MEMB 44 POPC C13 CTL5 -0.350000 12.0110 0 + 12748 MEMB 44 POPC H13A HL 0.250000 1.00800 0 + 12749 MEMB 44 POPC H13B HL 0.250000 1.00800 0 + 12750 MEMB 44 POPC H13C HL 0.250000 1.00800 0 + 12751 MEMB 44 POPC C14 CTL5 -0.350000 12.0110 0 + 12752 MEMB 44 POPC H14A HL 0.250000 1.00800 0 + 12753 MEMB 44 POPC H14B HL 0.250000 1.00800 0 + 12754 MEMB 44 POPC H14C HL 0.250000 1.00800 0 + 12755 MEMB 44 POPC C15 CTL5 -0.350000 12.0110 0 + 12756 MEMB 44 POPC H15A HL 0.250000 1.00800 0 + 12757 MEMB 44 POPC H15B HL 0.250000 1.00800 0 + 12758 MEMB 44 POPC H15C HL 0.250000 1.00800 0 + 12759 MEMB 44 POPC C11 CTL2 -0.800000E-01 12.0110 0 + 12760 MEMB 44 POPC H11A HAL2 0.900000E-01 1.00800 0 + 12761 MEMB 44 POPC H11B HAL2 0.900000E-01 1.00800 0 + 12762 MEMB 44 POPC P PL 1.50000 30.9740 0 + 12763 MEMB 44 POPC O13 O2L -0.780000 15.9994 0 + 12764 MEMB 44 POPC O14 O2L -0.780000 15.9994 0 + 12765 MEMB 44 POPC O12 OSLP -0.570000 15.9994 0 + 12766 MEMB 44 POPC O11 OSLP -0.570000 15.9994 0 + 12767 MEMB 44 POPC C1 CTL2 -0.800000E-01 12.0110 0 + 12768 MEMB 44 POPC HA HAL2 0.900000E-01 1.00800 0 + 12769 MEMB 44 POPC HB HAL2 0.900000E-01 1.00800 0 + 12770 MEMB 44 POPC C2 CTL1 0.170000 12.0110 0 + 12771 MEMB 44 POPC HS HAL1 0.900000E-01 1.00800 0 + 12772 MEMB 44 POPC O21 OSL -0.490000 15.9994 0 + 12773 MEMB 44 POPC C21 CL 0.900000 12.0110 0 + 12774 MEMB 44 POPC O22 OBL -0.630000 15.9994 0 + 12775 MEMB 44 POPC C22 CTL2 -0.220000 12.0110 0 + 12776 MEMB 44 POPC H2R HAL2 0.900000E-01 1.00800 0 + 12777 MEMB 44 POPC H2S HAL2 0.900000E-01 1.00800 0 + 12778 MEMB 44 POPC C3 CTL2 0.800000E-01 12.0110 0 + 12779 MEMB 44 POPC HX HAL2 0.900000E-01 1.00800 0 + 12780 MEMB 44 POPC HY HAL2 0.900000E-01 1.00800 0 + 12781 MEMB 44 POPC O31 OSL -0.490000 15.9994 0 + 12782 MEMB 44 POPC C31 CL 0.900000 12.0110 0 + 12783 MEMB 44 POPC O32 OBL -0.630000 15.9994 0 + 12784 MEMB 44 POPC C32 CTL2 -0.220000 12.0110 0 + 12785 MEMB 44 POPC H2X HAL2 0.900000E-01 1.00800 0 + 12786 MEMB 44 POPC H2Y HAL2 0.900000E-01 1.00800 0 + 12787 MEMB 44 POPC C23 CTL2 -0.180000 12.0110 0 + 12788 MEMB 44 POPC H3R HAL2 0.900000E-01 1.00800 0 + 12789 MEMB 44 POPC H3S HAL2 0.900000E-01 1.00800 0 + 12790 MEMB 44 POPC C24 CTL2 -0.180000 12.0110 0 + 12791 MEMB 44 POPC H4R HAL2 0.900000E-01 1.00800 0 + 12792 MEMB 44 POPC H4S HAL2 0.900000E-01 1.00800 0 + 12793 MEMB 44 POPC C25 CTL2 -0.180000 12.0110 0 + 12794 MEMB 44 POPC H5R HAL2 0.900000E-01 1.00800 0 + 12795 MEMB 44 POPC H5S HAL2 0.900000E-01 1.00800 0 + 12796 MEMB 44 POPC C26 CTL2 -0.180000 12.0110 0 + 12797 MEMB 44 POPC H6R HAL2 0.900000E-01 1.00800 0 + 12798 MEMB 44 POPC H6S HAL2 0.900000E-01 1.00800 0 + 12799 MEMB 44 POPC C27 CTL2 -0.180000 12.0110 0 + 12800 MEMB 44 POPC H7R HAL2 0.900000E-01 1.00800 0 + 12801 MEMB 44 POPC H7S HAL2 0.900000E-01 1.00800 0 + 12802 MEMB 44 POPC C28 CTL2 -0.180000 12.0110 0 + 12803 MEMB 44 POPC H8R HAL2 0.900000E-01 1.00800 0 + 12804 MEMB 44 POPC H8S HAL2 0.900000E-01 1.00800 0 + 12805 MEMB 44 POPC C29 CEL1 -0.150000 12.0110 0 + 12806 MEMB 44 POPC H91 HEL1 0.150000 1.00800 0 + 12807 MEMB 44 POPC C210 CEL1 -0.150000 12.0110 0 + 12808 MEMB 44 POPC H101 HEL1 0.150000 1.00800 0 + 12809 MEMB 44 POPC C211 CTL2 -0.180000 12.0110 0 + 12810 MEMB 44 POPC H11R HAL2 0.900000E-01 1.00800 0 + 12811 MEMB 44 POPC H11S HAL2 0.900000E-01 1.00800 0 + 12812 MEMB 44 POPC C212 CTL2 -0.180000 12.0110 0 + 12813 MEMB 44 POPC H12R HAL2 0.900000E-01 1.00800 0 + 12814 MEMB 44 POPC H12S HAL2 0.900000E-01 1.00800 0 + 12815 MEMB 44 POPC C213 CTL2 -0.180000 12.0110 0 + 12816 MEMB 44 POPC H13R HAL2 0.900000E-01 1.00800 0 + 12817 MEMB 44 POPC H13S HAL2 0.900000E-01 1.00800 0 + 12818 MEMB 44 POPC C214 CTL2 -0.180000 12.0110 0 + 12819 MEMB 44 POPC H14R HAL2 0.900000E-01 1.00800 0 + 12820 MEMB 44 POPC H14S HAL2 0.900000E-01 1.00800 0 + 12821 MEMB 44 POPC C215 CTL2 -0.180000 12.0110 0 + 12822 MEMB 44 POPC H15R HAL2 0.900000E-01 1.00800 0 + 12823 MEMB 44 POPC H15S HAL2 0.900000E-01 1.00800 0 + 12824 MEMB 44 POPC C216 CTL2 -0.180000 12.0110 0 + 12825 MEMB 44 POPC H16R HAL2 0.900000E-01 1.00800 0 + 12826 MEMB 44 POPC H16S HAL2 0.900000E-01 1.00800 0 + 12827 MEMB 44 POPC C217 CTL2 -0.180000 12.0110 0 + 12828 MEMB 44 POPC H17R HAL2 0.900000E-01 1.00800 0 + 12829 MEMB 44 POPC H17S HAL2 0.900000E-01 1.00800 0 + 12830 MEMB 44 POPC C218 CTL3 -0.270000 12.0110 0 + 12831 MEMB 44 POPC H18R HAL3 0.900000E-01 1.00800 0 + 12832 MEMB 44 POPC H18S HAL3 0.900000E-01 1.00800 0 + 12833 MEMB 44 POPC H18T HAL3 0.900000E-01 1.00800 0 + 12834 MEMB 44 POPC C33 CTL2 -0.180000 12.0110 0 + 12835 MEMB 44 POPC H3X HAL2 0.900000E-01 1.00800 0 + 12836 MEMB 44 POPC H3Y HAL2 0.900000E-01 1.00800 0 + 12837 MEMB 44 POPC C34 CTL2 -0.180000 12.0110 0 + 12838 MEMB 44 POPC H4X HAL2 0.900000E-01 1.00800 0 + 12839 MEMB 44 POPC H4Y HAL2 0.900000E-01 1.00800 0 + 12840 MEMB 44 POPC C35 CTL2 -0.180000 12.0110 0 + 12841 MEMB 44 POPC H5X HAL2 0.900000E-01 1.00800 0 + 12842 MEMB 44 POPC H5Y HAL2 0.900000E-01 1.00800 0 + 12843 MEMB 44 POPC C36 CTL2 -0.180000 12.0110 0 + 12844 MEMB 44 POPC H6X HAL2 0.900000E-01 1.00800 0 + 12845 MEMB 44 POPC H6Y HAL2 0.900000E-01 1.00800 0 + 12846 MEMB 44 POPC C37 CTL2 -0.180000 12.0110 0 + 12847 MEMB 44 POPC H7X HAL2 0.900000E-01 1.00800 0 + 12848 MEMB 44 POPC H7Y HAL2 0.900000E-01 1.00800 0 + 12849 MEMB 44 POPC C38 CTL2 -0.180000 12.0110 0 + 12850 MEMB 44 POPC H8X HAL2 0.900000E-01 1.00800 0 + 12851 MEMB 44 POPC H8Y HAL2 0.900000E-01 1.00800 0 + 12852 MEMB 44 POPC C39 CTL2 -0.180000 12.0110 0 + 12853 MEMB 44 POPC H9X HAL2 0.900000E-01 1.00800 0 + 12854 MEMB 44 POPC H9Y HAL2 0.900000E-01 1.00800 0 + 12855 MEMB 44 POPC C310 CTL2 -0.180000 12.0110 0 + 12856 MEMB 44 POPC H10X HAL2 0.900000E-01 1.00800 0 + 12857 MEMB 44 POPC H10Y HAL2 0.900000E-01 1.00800 0 + 12858 MEMB 44 POPC C311 CTL2 -0.180000 12.0110 0 + 12859 MEMB 44 POPC H11X HAL2 0.900000E-01 1.00800 0 + 12860 MEMB 44 POPC H11Y HAL2 0.900000E-01 1.00800 0 + 12861 MEMB 44 POPC C312 CTL2 -0.180000 12.0110 0 + 12862 MEMB 44 POPC H12X HAL2 0.900000E-01 1.00800 0 + 12863 MEMB 44 POPC H12Y HAL2 0.900000E-01 1.00800 0 + 12864 MEMB 44 POPC C313 CTL2 -0.180000 12.0110 0 + 12865 MEMB 44 POPC H13X HAL2 0.900000E-01 1.00800 0 + 12866 MEMB 44 POPC H13Y HAL2 0.900000E-01 1.00800 0 + 12867 MEMB 44 POPC C314 CTL2 -0.180000 12.0110 0 + 12868 MEMB 44 POPC H14X HAL2 0.900000E-01 1.00800 0 + 12869 MEMB 44 POPC H14Y HAL2 0.900000E-01 1.00800 0 + 12870 MEMB 44 POPC C315 CTL2 -0.180000 12.0110 0 + 12871 MEMB 44 POPC H15X HAL2 0.900000E-01 1.00800 0 + 12872 MEMB 44 POPC H15Y HAL2 0.900000E-01 1.00800 0 + 12873 MEMB 44 POPC C316 CTL3 -0.270000 12.0110 0 + 12874 MEMB 44 POPC H16X HAL3 0.900000E-01 1.00800 0 + 12875 MEMB 44 POPC H16Y HAL3 0.900000E-01 1.00800 0 + 12876 MEMB 44 POPC H16Z HAL3 0.900000E-01 1.00800 0 + 12877 MEMB 45 POPC N NTL -0.600000 14.0070 0 + 12878 MEMB 45 POPC C12 CTL2 -0.100000 12.0110 0 + 12879 MEMB 45 POPC H12A HL 0.250000 1.00800 0 + 12880 MEMB 45 POPC H12B HL 0.250000 1.00800 0 + 12881 MEMB 45 POPC C13 CTL5 -0.350000 12.0110 0 + 12882 MEMB 45 POPC H13A HL 0.250000 1.00800 0 + 12883 MEMB 45 POPC H13B HL 0.250000 1.00800 0 + 12884 MEMB 45 POPC H13C HL 0.250000 1.00800 0 + 12885 MEMB 45 POPC C14 CTL5 -0.350000 12.0110 0 + 12886 MEMB 45 POPC H14A HL 0.250000 1.00800 0 + 12887 MEMB 45 POPC H14B HL 0.250000 1.00800 0 + 12888 MEMB 45 POPC H14C HL 0.250000 1.00800 0 + 12889 MEMB 45 POPC C15 CTL5 -0.350000 12.0110 0 + 12890 MEMB 45 POPC H15A HL 0.250000 1.00800 0 + 12891 MEMB 45 POPC H15B HL 0.250000 1.00800 0 + 12892 MEMB 45 POPC H15C HL 0.250000 1.00800 0 + 12893 MEMB 45 POPC C11 CTL2 -0.800000E-01 12.0110 0 + 12894 MEMB 45 POPC H11A HAL2 0.900000E-01 1.00800 0 + 12895 MEMB 45 POPC H11B HAL2 0.900000E-01 1.00800 0 + 12896 MEMB 45 POPC P PL 1.50000 30.9740 0 + 12897 MEMB 45 POPC O13 O2L -0.780000 15.9994 0 + 12898 MEMB 45 POPC O14 O2L -0.780000 15.9994 0 + 12899 MEMB 45 POPC O12 OSLP -0.570000 15.9994 0 + 12900 MEMB 45 POPC O11 OSLP -0.570000 15.9994 0 + 12901 MEMB 45 POPC C1 CTL2 -0.800000E-01 12.0110 0 + 12902 MEMB 45 POPC HA HAL2 0.900000E-01 1.00800 0 + 12903 MEMB 45 POPC HB HAL2 0.900000E-01 1.00800 0 + 12904 MEMB 45 POPC C2 CTL1 0.170000 12.0110 0 + 12905 MEMB 45 POPC HS HAL1 0.900000E-01 1.00800 0 + 12906 MEMB 45 POPC O21 OSL -0.490000 15.9994 0 + 12907 MEMB 45 POPC C21 CL 0.900000 12.0110 0 + 12908 MEMB 45 POPC O22 OBL -0.630000 15.9994 0 + 12909 MEMB 45 POPC C22 CTL2 -0.220000 12.0110 0 + 12910 MEMB 45 POPC H2R HAL2 0.900000E-01 1.00800 0 + 12911 MEMB 45 POPC H2S HAL2 0.900000E-01 1.00800 0 + 12912 MEMB 45 POPC C3 CTL2 0.800000E-01 12.0110 0 + 12913 MEMB 45 POPC HX HAL2 0.900000E-01 1.00800 0 + 12914 MEMB 45 POPC HY HAL2 0.900000E-01 1.00800 0 + 12915 MEMB 45 POPC O31 OSL -0.490000 15.9994 0 + 12916 MEMB 45 POPC C31 CL 0.900000 12.0110 0 + 12917 MEMB 45 POPC O32 OBL -0.630000 15.9994 0 + 12918 MEMB 45 POPC C32 CTL2 -0.220000 12.0110 0 + 12919 MEMB 45 POPC H2X HAL2 0.900000E-01 1.00800 0 + 12920 MEMB 45 POPC H2Y HAL2 0.900000E-01 1.00800 0 + 12921 MEMB 45 POPC C23 CTL2 -0.180000 12.0110 0 + 12922 MEMB 45 POPC H3R HAL2 0.900000E-01 1.00800 0 + 12923 MEMB 45 POPC H3S HAL2 0.900000E-01 1.00800 0 + 12924 MEMB 45 POPC C24 CTL2 -0.180000 12.0110 0 + 12925 MEMB 45 POPC H4R HAL2 0.900000E-01 1.00800 0 + 12926 MEMB 45 POPC H4S HAL2 0.900000E-01 1.00800 0 + 12927 MEMB 45 POPC C25 CTL2 -0.180000 12.0110 0 + 12928 MEMB 45 POPC H5R HAL2 0.900000E-01 1.00800 0 + 12929 MEMB 45 POPC H5S HAL2 0.900000E-01 1.00800 0 + 12930 MEMB 45 POPC C26 CTL2 -0.180000 12.0110 0 + 12931 MEMB 45 POPC H6R HAL2 0.900000E-01 1.00800 0 + 12932 MEMB 45 POPC H6S HAL2 0.900000E-01 1.00800 0 + 12933 MEMB 45 POPC C27 CTL2 -0.180000 12.0110 0 + 12934 MEMB 45 POPC H7R HAL2 0.900000E-01 1.00800 0 + 12935 MEMB 45 POPC H7S HAL2 0.900000E-01 1.00800 0 + 12936 MEMB 45 POPC C28 CTL2 -0.180000 12.0110 0 + 12937 MEMB 45 POPC H8R HAL2 0.900000E-01 1.00800 0 + 12938 MEMB 45 POPC H8S HAL2 0.900000E-01 1.00800 0 + 12939 MEMB 45 POPC C29 CEL1 -0.150000 12.0110 0 + 12940 MEMB 45 POPC H91 HEL1 0.150000 1.00800 0 + 12941 MEMB 45 POPC C210 CEL1 -0.150000 12.0110 0 + 12942 MEMB 45 POPC H101 HEL1 0.150000 1.00800 0 + 12943 MEMB 45 POPC C211 CTL2 -0.180000 12.0110 0 + 12944 MEMB 45 POPC H11R HAL2 0.900000E-01 1.00800 0 + 12945 MEMB 45 POPC H11S HAL2 0.900000E-01 1.00800 0 + 12946 MEMB 45 POPC C212 CTL2 -0.180000 12.0110 0 + 12947 MEMB 45 POPC H12R HAL2 0.900000E-01 1.00800 0 + 12948 MEMB 45 POPC H12S HAL2 0.900000E-01 1.00800 0 + 12949 MEMB 45 POPC C213 CTL2 -0.180000 12.0110 0 + 12950 MEMB 45 POPC H13R HAL2 0.900000E-01 1.00800 0 + 12951 MEMB 45 POPC H13S HAL2 0.900000E-01 1.00800 0 + 12952 MEMB 45 POPC C214 CTL2 -0.180000 12.0110 0 + 12953 MEMB 45 POPC H14R HAL2 0.900000E-01 1.00800 0 + 12954 MEMB 45 POPC H14S HAL2 0.900000E-01 1.00800 0 + 12955 MEMB 45 POPC C215 CTL2 -0.180000 12.0110 0 + 12956 MEMB 45 POPC H15R HAL2 0.900000E-01 1.00800 0 + 12957 MEMB 45 POPC H15S HAL2 0.900000E-01 1.00800 0 + 12958 MEMB 45 POPC C216 CTL2 -0.180000 12.0110 0 + 12959 MEMB 45 POPC H16R HAL2 0.900000E-01 1.00800 0 + 12960 MEMB 45 POPC H16S HAL2 0.900000E-01 1.00800 0 + 12961 MEMB 45 POPC C217 CTL2 -0.180000 12.0110 0 + 12962 MEMB 45 POPC H17R HAL2 0.900000E-01 1.00800 0 + 12963 MEMB 45 POPC H17S HAL2 0.900000E-01 1.00800 0 + 12964 MEMB 45 POPC C218 CTL3 -0.270000 12.0110 0 + 12965 MEMB 45 POPC H18R HAL3 0.900000E-01 1.00800 0 + 12966 MEMB 45 POPC H18S HAL3 0.900000E-01 1.00800 0 + 12967 MEMB 45 POPC H18T HAL3 0.900000E-01 1.00800 0 + 12968 MEMB 45 POPC C33 CTL2 -0.180000 12.0110 0 + 12969 MEMB 45 POPC H3X HAL2 0.900000E-01 1.00800 0 + 12970 MEMB 45 POPC H3Y HAL2 0.900000E-01 1.00800 0 + 12971 MEMB 45 POPC C34 CTL2 -0.180000 12.0110 0 + 12972 MEMB 45 POPC H4X HAL2 0.900000E-01 1.00800 0 + 12973 MEMB 45 POPC H4Y HAL2 0.900000E-01 1.00800 0 + 12974 MEMB 45 POPC C35 CTL2 -0.180000 12.0110 0 + 12975 MEMB 45 POPC H5X HAL2 0.900000E-01 1.00800 0 + 12976 MEMB 45 POPC H5Y HAL2 0.900000E-01 1.00800 0 + 12977 MEMB 45 POPC C36 CTL2 -0.180000 12.0110 0 + 12978 MEMB 45 POPC H6X HAL2 0.900000E-01 1.00800 0 + 12979 MEMB 45 POPC H6Y HAL2 0.900000E-01 1.00800 0 + 12980 MEMB 45 POPC C37 CTL2 -0.180000 12.0110 0 + 12981 MEMB 45 POPC H7X HAL2 0.900000E-01 1.00800 0 + 12982 MEMB 45 POPC H7Y HAL2 0.900000E-01 1.00800 0 + 12983 MEMB 45 POPC C38 CTL2 -0.180000 12.0110 0 + 12984 MEMB 45 POPC H8X HAL2 0.900000E-01 1.00800 0 + 12985 MEMB 45 POPC H8Y HAL2 0.900000E-01 1.00800 0 + 12986 MEMB 45 POPC C39 CTL2 -0.180000 12.0110 0 + 12987 MEMB 45 POPC H9X HAL2 0.900000E-01 1.00800 0 + 12988 MEMB 45 POPC H9Y HAL2 0.900000E-01 1.00800 0 + 12989 MEMB 45 POPC C310 CTL2 -0.180000 12.0110 0 + 12990 MEMB 45 POPC H10X HAL2 0.900000E-01 1.00800 0 + 12991 MEMB 45 POPC H10Y HAL2 0.900000E-01 1.00800 0 + 12992 MEMB 45 POPC C311 CTL2 -0.180000 12.0110 0 + 12993 MEMB 45 POPC H11X HAL2 0.900000E-01 1.00800 0 + 12994 MEMB 45 POPC H11Y HAL2 0.900000E-01 1.00800 0 + 12995 MEMB 45 POPC C312 CTL2 -0.180000 12.0110 0 + 12996 MEMB 45 POPC H12X HAL2 0.900000E-01 1.00800 0 + 12997 MEMB 45 POPC H12Y HAL2 0.900000E-01 1.00800 0 + 12998 MEMB 45 POPC C313 CTL2 -0.180000 12.0110 0 + 12999 MEMB 45 POPC H13X HAL2 0.900000E-01 1.00800 0 + 13000 MEMB 45 POPC H13Y HAL2 0.900000E-01 1.00800 0 + 13001 MEMB 45 POPC C314 CTL2 -0.180000 12.0110 0 + 13002 MEMB 45 POPC H14X HAL2 0.900000E-01 1.00800 0 + 13003 MEMB 45 POPC H14Y HAL2 0.900000E-01 1.00800 0 + 13004 MEMB 45 POPC C315 CTL2 -0.180000 12.0110 0 + 13005 MEMB 45 POPC H15X HAL2 0.900000E-01 1.00800 0 + 13006 MEMB 45 POPC H15Y HAL2 0.900000E-01 1.00800 0 + 13007 MEMB 45 POPC C316 CTL3 -0.270000 12.0110 0 + 13008 MEMB 45 POPC H16X HAL3 0.900000E-01 1.00800 0 + 13009 MEMB 45 POPC H16Y HAL3 0.900000E-01 1.00800 0 + 13010 MEMB 45 POPC H16Z HAL3 0.900000E-01 1.00800 0 + 13011 MEMB 46 POPC N NTL -0.600000 14.0070 0 + 13012 MEMB 46 POPC C12 CTL2 -0.100000 12.0110 0 + 13013 MEMB 46 POPC H12A HL 0.250000 1.00800 0 + 13014 MEMB 46 POPC H12B HL 0.250000 1.00800 0 + 13015 MEMB 46 POPC C13 CTL5 -0.350000 12.0110 0 + 13016 MEMB 46 POPC H13A HL 0.250000 1.00800 0 + 13017 MEMB 46 POPC H13B HL 0.250000 1.00800 0 + 13018 MEMB 46 POPC H13C HL 0.250000 1.00800 0 + 13019 MEMB 46 POPC C14 CTL5 -0.350000 12.0110 0 + 13020 MEMB 46 POPC H14A HL 0.250000 1.00800 0 + 13021 MEMB 46 POPC H14B HL 0.250000 1.00800 0 + 13022 MEMB 46 POPC H14C HL 0.250000 1.00800 0 + 13023 MEMB 46 POPC C15 CTL5 -0.350000 12.0110 0 + 13024 MEMB 46 POPC H15A HL 0.250000 1.00800 0 + 13025 MEMB 46 POPC H15B HL 0.250000 1.00800 0 + 13026 MEMB 46 POPC H15C HL 0.250000 1.00800 0 + 13027 MEMB 46 POPC C11 CTL2 -0.800000E-01 12.0110 0 + 13028 MEMB 46 POPC H11A HAL2 0.900000E-01 1.00800 0 + 13029 MEMB 46 POPC H11B HAL2 0.900000E-01 1.00800 0 + 13030 MEMB 46 POPC P PL 1.50000 30.9740 0 + 13031 MEMB 46 POPC O13 O2L -0.780000 15.9994 0 + 13032 MEMB 46 POPC O14 O2L -0.780000 15.9994 0 + 13033 MEMB 46 POPC O12 OSLP -0.570000 15.9994 0 + 13034 MEMB 46 POPC O11 OSLP -0.570000 15.9994 0 + 13035 MEMB 46 POPC C1 CTL2 -0.800000E-01 12.0110 0 + 13036 MEMB 46 POPC HA HAL2 0.900000E-01 1.00800 0 + 13037 MEMB 46 POPC HB HAL2 0.900000E-01 1.00800 0 + 13038 MEMB 46 POPC C2 CTL1 0.170000 12.0110 0 + 13039 MEMB 46 POPC HS HAL1 0.900000E-01 1.00800 0 + 13040 MEMB 46 POPC O21 OSL -0.490000 15.9994 0 + 13041 MEMB 46 POPC C21 CL 0.900000 12.0110 0 + 13042 MEMB 46 POPC O22 OBL -0.630000 15.9994 0 + 13043 MEMB 46 POPC C22 CTL2 -0.220000 12.0110 0 + 13044 MEMB 46 POPC H2R HAL2 0.900000E-01 1.00800 0 + 13045 MEMB 46 POPC H2S HAL2 0.900000E-01 1.00800 0 + 13046 MEMB 46 POPC C3 CTL2 0.800000E-01 12.0110 0 + 13047 MEMB 46 POPC HX HAL2 0.900000E-01 1.00800 0 + 13048 MEMB 46 POPC HY HAL2 0.900000E-01 1.00800 0 + 13049 MEMB 46 POPC O31 OSL -0.490000 15.9994 0 + 13050 MEMB 46 POPC C31 CL 0.900000 12.0110 0 + 13051 MEMB 46 POPC O32 OBL -0.630000 15.9994 0 + 13052 MEMB 46 POPC C32 CTL2 -0.220000 12.0110 0 + 13053 MEMB 46 POPC H2X HAL2 0.900000E-01 1.00800 0 + 13054 MEMB 46 POPC H2Y HAL2 0.900000E-01 1.00800 0 + 13055 MEMB 46 POPC C23 CTL2 -0.180000 12.0110 0 + 13056 MEMB 46 POPC H3R HAL2 0.900000E-01 1.00800 0 + 13057 MEMB 46 POPC H3S HAL2 0.900000E-01 1.00800 0 + 13058 MEMB 46 POPC C24 CTL2 -0.180000 12.0110 0 + 13059 MEMB 46 POPC H4R HAL2 0.900000E-01 1.00800 0 + 13060 MEMB 46 POPC H4S HAL2 0.900000E-01 1.00800 0 + 13061 MEMB 46 POPC C25 CTL2 -0.180000 12.0110 0 + 13062 MEMB 46 POPC H5R HAL2 0.900000E-01 1.00800 0 + 13063 MEMB 46 POPC H5S HAL2 0.900000E-01 1.00800 0 + 13064 MEMB 46 POPC C26 CTL2 -0.180000 12.0110 0 + 13065 MEMB 46 POPC H6R HAL2 0.900000E-01 1.00800 0 + 13066 MEMB 46 POPC H6S HAL2 0.900000E-01 1.00800 0 + 13067 MEMB 46 POPC C27 CTL2 -0.180000 12.0110 0 + 13068 MEMB 46 POPC H7R HAL2 0.900000E-01 1.00800 0 + 13069 MEMB 46 POPC H7S HAL2 0.900000E-01 1.00800 0 + 13070 MEMB 46 POPC C28 CTL2 -0.180000 12.0110 0 + 13071 MEMB 46 POPC H8R HAL2 0.900000E-01 1.00800 0 + 13072 MEMB 46 POPC H8S HAL2 0.900000E-01 1.00800 0 + 13073 MEMB 46 POPC C29 CEL1 -0.150000 12.0110 0 + 13074 MEMB 46 POPC H91 HEL1 0.150000 1.00800 0 + 13075 MEMB 46 POPC C210 CEL1 -0.150000 12.0110 0 + 13076 MEMB 46 POPC H101 HEL1 0.150000 1.00800 0 + 13077 MEMB 46 POPC C211 CTL2 -0.180000 12.0110 0 + 13078 MEMB 46 POPC H11R HAL2 0.900000E-01 1.00800 0 + 13079 MEMB 46 POPC H11S HAL2 0.900000E-01 1.00800 0 + 13080 MEMB 46 POPC C212 CTL2 -0.180000 12.0110 0 + 13081 MEMB 46 POPC H12R HAL2 0.900000E-01 1.00800 0 + 13082 MEMB 46 POPC H12S HAL2 0.900000E-01 1.00800 0 + 13083 MEMB 46 POPC C213 CTL2 -0.180000 12.0110 0 + 13084 MEMB 46 POPC H13R HAL2 0.900000E-01 1.00800 0 + 13085 MEMB 46 POPC H13S HAL2 0.900000E-01 1.00800 0 + 13086 MEMB 46 POPC C214 CTL2 -0.180000 12.0110 0 + 13087 MEMB 46 POPC H14R HAL2 0.900000E-01 1.00800 0 + 13088 MEMB 46 POPC H14S HAL2 0.900000E-01 1.00800 0 + 13089 MEMB 46 POPC C215 CTL2 -0.180000 12.0110 0 + 13090 MEMB 46 POPC H15R HAL2 0.900000E-01 1.00800 0 + 13091 MEMB 46 POPC H15S HAL2 0.900000E-01 1.00800 0 + 13092 MEMB 46 POPC C216 CTL2 -0.180000 12.0110 0 + 13093 MEMB 46 POPC H16R HAL2 0.900000E-01 1.00800 0 + 13094 MEMB 46 POPC H16S HAL2 0.900000E-01 1.00800 0 + 13095 MEMB 46 POPC C217 CTL2 -0.180000 12.0110 0 + 13096 MEMB 46 POPC H17R HAL2 0.900000E-01 1.00800 0 + 13097 MEMB 46 POPC H17S HAL2 0.900000E-01 1.00800 0 + 13098 MEMB 46 POPC C218 CTL3 -0.270000 12.0110 0 + 13099 MEMB 46 POPC H18R HAL3 0.900000E-01 1.00800 0 + 13100 MEMB 46 POPC H18S HAL3 0.900000E-01 1.00800 0 + 13101 MEMB 46 POPC H18T HAL3 0.900000E-01 1.00800 0 + 13102 MEMB 46 POPC C33 CTL2 -0.180000 12.0110 0 + 13103 MEMB 46 POPC H3X HAL2 0.900000E-01 1.00800 0 + 13104 MEMB 46 POPC H3Y HAL2 0.900000E-01 1.00800 0 + 13105 MEMB 46 POPC C34 CTL2 -0.180000 12.0110 0 + 13106 MEMB 46 POPC H4X HAL2 0.900000E-01 1.00800 0 + 13107 MEMB 46 POPC H4Y HAL2 0.900000E-01 1.00800 0 + 13108 MEMB 46 POPC C35 CTL2 -0.180000 12.0110 0 + 13109 MEMB 46 POPC H5X HAL2 0.900000E-01 1.00800 0 + 13110 MEMB 46 POPC H5Y HAL2 0.900000E-01 1.00800 0 + 13111 MEMB 46 POPC C36 CTL2 -0.180000 12.0110 0 + 13112 MEMB 46 POPC H6X HAL2 0.900000E-01 1.00800 0 + 13113 MEMB 46 POPC H6Y HAL2 0.900000E-01 1.00800 0 + 13114 MEMB 46 POPC C37 CTL2 -0.180000 12.0110 0 + 13115 MEMB 46 POPC H7X HAL2 0.900000E-01 1.00800 0 + 13116 MEMB 46 POPC H7Y HAL2 0.900000E-01 1.00800 0 + 13117 MEMB 46 POPC C38 CTL2 -0.180000 12.0110 0 + 13118 MEMB 46 POPC H8X HAL2 0.900000E-01 1.00800 0 + 13119 MEMB 46 POPC H8Y HAL2 0.900000E-01 1.00800 0 + 13120 MEMB 46 POPC C39 CTL2 -0.180000 12.0110 0 + 13121 MEMB 46 POPC H9X HAL2 0.900000E-01 1.00800 0 + 13122 MEMB 46 POPC H9Y HAL2 0.900000E-01 1.00800 0 + 13123 MEMB 46 POPC C310 CTL2 -0.180000 12.0110 0 + 13124 MEMB 46 POPC H10X HAL2 0.900000E-01 1.00800 0 + 13125 MEMB 46 POPC H10Y HAL2 0.900000E-01 1.00800 0 + 13126 MEMB 46 POPC C311 CTL2 -0.180000 12.0110 0 + 13127 MEMB 46 POPC H11X HAL2 0.900000E-01 1.00800 0 + 13128 MEMB 46 POPC H11Y HAL2 0.900000E-01 1.00800 0 + 13129 MEMB 46 POPC C312 CTL2 -0.180000 12.0110 0 + 13130 MEMB 46 POPC H12X HAL2 0.900000E-01 1.00800 0 + 13131 MEMB 46 POPC H12Y HAL2 0.900000E-01 1.00800 0 + 13132 MEMB 46 POPC C313 CTL2 -0.180000 12.0110 0 + 13133 MEMB 46 POPC H13X HAL2 0.900000E-01 1.00800 0 + 13134 MEMB 46 POPC H13Y HAL2 0.900000E-01 1.00800 0 + 13135 MEMB 46 POPC C314 CTL2 -0.180000 12.0110 0 + 13136 MEMB 46 POPC H14X HAL2 0.900000E-01 1.00800 0 + 13137 MEMB 46 POPC H14Y HAL2 0.900000E-01 1.00800 0 + 13138 MEMB 46 POPC C315 CTL2 -0.180000 12.0110 0 + 13139 MEMB 46 POPC H15X HAL2 0.900000E-01 1.00800 0 + 13140 MEMB 46 POPC H15Y HAL2 0.900000E-01 1.00800 0 + 13141 MEMB 46 POPC C316 CTL3 -0.270000 12.0110 0 + 13142 MEMB 46 POPC H16X HAL3 0.900000E-01 1.00800 0 + 13143 MEMB 46 POPC H16Y HAL3 0.900000E-01 1.00800 0 + 13144 MEMB 46 POPC H16Z HAL3 0.900000E-01 1.00800 0 + 13145 MEMB 47 POPC N NTL -0.600000 14.0070 0 + 13146 MEMB 47 POPC C12 CTL2 -0.100000 12.0110 0 + 13147 MEMB 47 POPC H12A HL 0.250000 1.00800 0 + 13148 MEMB 47 POPC H12B HL 0.250000 1.00800 0 + 13149 MEMB 47 POPC C13 CTL5 -0.350000 12.0110 0 + 13150 MEMB 47 POPC H13A HL 0.250000 1.00800 0 + 13151 MEMB 47 POPC H13B HL 0.250000 1.00800 0 + 13152 MEMB 47 POPC H13C HL 0.250000 1.00800 0 + 13153 MEMB 47 POPC C14 CTL5 -0.350000 12.0110 0 + 13154 MEMB 47 POPC H14A HL 0.250000 1.00800 0 + 13155 MEMB 47 POPC H14B HL 0.250000 1.00800 0 + 13156 MEMB 47 POPC H14C HL 0.250000 1.00800 0 + 13157 MEMB 47 POPC C15 CTL5 -0.350000 12.0110 0 + 13158 MEMB 47 POPC H15A HL 0.250000 1.00800 0 + 13159 MEMB 47 POPC H15B HL 0.250000 1.00800 0 + 13160 MEMB 47 POPC H15C HL 0.250000 1.00800 0 + 13161 MEMB 47 POPC C11 CTL2 -0.800000E-01 12.0110 0 + 13162 MEMB 47 POPC H11A HAL2 0.900000E-01 1.00800 0 + 13163 MEMB 47 POPC H11B HAL2 0.900000E-01 1.00800 0 + 13164 MEMB 47 POPC P PL 1.50000 30.9740 0 + 13165 MEMB 47 POPC O13 O2L -0.780000 15.9994 0 + 13166 MEMB 47 POPC O14 O2L -0.780000 15.9994 0 + 13167 MEMB 47 POPC O12 OSLP -0.570000 15.9994 0 + 13168 MEMB 47 POPC O11 OSLP -0.570000 15.9994 0 + 13169 MEMB 47 POPC C1 CTL2 -0.800000E-01 12.0110 0 + 13170 MEMB 47 POPC HA HAL2 0.900000E-01 1.00800 0 + 13171 MEMB 47 POPC HB HAL2 0.900000E-01 1.00800 0 + 13172 MEMB 47 POPC C2 CTL1 0.170000 12.0110 0 + 13173 MEMB 47 POPC HS HAL1 0.900000E-01 1.00800 0 + 13174 MEMB 47 POPC O21 OSL -0.490000 15.9994 0 + 13175 MEMB 47 POPC C21 CL 0.900000 12.0110 0 + 13176 MEMB 47 POPC O22 OBL -0.630000 15.9994 0 + 13177 MEMB 47 POPC C22 CTL2 -0.220000 12.0110 0 + 13178 MEMB 47 POPC H2R HAL2 0.900000E-01 1.00800 0 + 13179 MEMB 47 POPC H2S HAL2 0.900000E-01 1.00800 0 + 13180 MEMB 47 POPC C3 CTL2 0.800000E-01 12.0110 0 + 13181 MEMB 47 POPC HX HAL2 0.900000E-01 1.00800 0 + 13182 MEMB 47 POPC HY HAL2 0.900000E-01 1.00800 0 + 13183 MEMB 47 POPC O31 OSL -0.490000 15.9994 0 + 13184 MEMB 47 POPC C31 CL 0.900000 12.0110 0 + 13185 MEMB 47 POPC O32 OBL -0.630000 15.9994 0 + 13186 MEMB 47 POPC C32 CTL2 -0.220000 12.0110 0 + 13187 MEMB 47 POPC H2X HAL2 0.900000E-01 1.00800 0 + 13188 MEMB 47 POPC H2Y HAL2 0.900000E-01 1.00800 0 + 13189 MEMB 47 POPC C23 CTL2 -0.180000 12.0110 0 + 13190 MEMB 47 POPC H3R HAL2 0.900000E-01 1.00800 0 + 13191 MEMB 47 POPC H3S HAL2 0.900000E-01 1.00800 0 + 13192 MEMB 47 POPC C24 CTL2 -0.180000 12.0110 0 + 13193 MEMB 47 POPC H4R HAL2 0.900000E-01 1.00800 0 + 13194 MEMB 47 POPC H4S HAL2 0.900000E-01 1.00800 0 + 13195 MEMB 47 POPC C25 CTL2 -0.180000 12.0110 0 + 13196 MEMB 47 POPC H5R HAL2 0.900000E-01 1.00800 0 + 13197 MEMB 47 POPC H5S HAL2 0.900000E-01 1.00800 0 + 13198 MEMB 47 POPC C26 CTL2 -0.180000 12.0110 0 + 13199 MEMB 47 POPC H6R HAL2 0.900000E-01 1.00800 0 + 13200 MEMB 47 POPC H6S HAL2 0.900000E-01 1.00800 0 + 13201 MEMB 47 POPC C27 CTL2 -0.180000 12.0110 0 + 13202 MEMB 47 POPC H7R HAL2 0.900000E-01 1.00800 0 + 13203 MEMB 47 POPC H7S HAL2 0.900000E-01 1.00800 0 + 13204 MEMB 47 POPC C28 CTL2 -0.180000 12.0110 0 + 13205 MEMB 47 POPC H8R HAL2 0.900000E-01 1.00800 0 + 13206 MEMB 47 POPC H8S HAL2 0.900000E-01 1.00800 0 + 13207 MEMB 47 POPC C29 CEL1 -0.150000 12.0110 0 + 13208 MEMB 47 POPC H91 HEL1 0.150000 1.00800 0 + 13209 MEMB 47 POPC C210 CEL1 -0.150000 12.0110 0 + 13210 MEMB 47 POPC H101 HEL1 0.150000 1.00800 0 + 13211 MEMB 47 POPC C211 CTL2 -0.180000 12.0110 0 + 13212 MEMB 47 POPC H11R HAL2 0.900000E-01 1.00800 0 + 13213 MEMB 47 POPC H11S HAL2 0.900000E-01 1.00800 0 + 13214 MEMB 47 POPC C212 CTL2 -0.180000 12.0110 0 + 13215 MEMB 47 POPC H12R HAL2 0.900000E-01 1.00800 0 + 13216 MEMB 47 POPC H12S HAL2 0.900000E-01 1.00800 0 + 13217 MEMB 47 POPC C213 CTL2 -0.180000 12.0110 0 + 13218 MEMB 47 POPC H13R HAL2 0.900000E-01 1.00800 0 + 13219 MEMB 47 POPC H13S HAL2 0.900000E-01 1.00800 0 + 13220 MEMB 47 POPC C214 CTL2 -0.180000 12.0110 0 + 13221 MEMB 47 POPC H14R HAL2 0.900000E-01 1.00800 0 + 13222 MEMB 47 POPC H14S HAL2 0.900000E-01 1.00800 0 + 13223 MEMB 47 POPC C215 CTL2 -0.180000 12.0110 0 + 13224 MEMB 47 POPC H15R HAL2 0.900000E-01 1.00800 0 + 13225 MEMB 47 POPC H15S HAL2 0.900000E-01 1.00800 0 + 13226 MEMB 47 POPC C216 CTL2 -0.180000 12.0110 0 + 13227 MEMB 47 POPC H16R HAL2 0.900000E-01 1.00800 0 + 13228 MEMB 47 POPC H16S HAL2 0.900000E-01 1.00800 0 + 13229 MEMB 47 POPC C217 CTL2 -0.180000 12.0110 0 + 13230 MEMB 47 POPC H17R HAL2 0.900000E-01 1.00800 0 + 13231 MEMB 47 POPC H17S HAL2 0.900000E-01 1.00800 0 + 13232 MEMB 47 POPC C218 CTL3 -0.270000 12.0110 0 + 13233 MEMB 47 POPC H18R HAL3 0.900000E-01 1.00800 0 + 13234 MEMB 47 POPC H18S HAL3 0.900000E-01 1.00800 0 + 13235 MEMB 47 POPC H18T HAL3 0.900000E-01 1.00800 0 + 13236 MEMB 47 POPC C33 CTL2 -0.180000 12.0110 0 + 13237 MEMB 47 POPC H3X HAL2 0.900000E-01 1.00800 0 + 13238 MEMB 47 POPC H3Y HAL2 0.900000E-01 1.00800 0 + 13239 MEMB 47 POPC C34 CTL2 -0.180000 12.0110 0 + 13240 MEMB 47 POPC H4X HAL2 0.900000E-01 1.00800 0 + 13241 MEMB 47 POPC H4Y HAL2 0.900000E-01 1.00800 0 + 13242 MEMB 47 POPC C35 CTL2 -0.180000 12.0110 0 + 13243 MEMB 47 POPC H5X HAL2 0.900000E-01 1.00800 0 + 13244 MEMB 47 POPC H5Y HAL2 0.900000E-01 1.00800 0 + 13245 MEMB 47 POPC C36 CTL2 -0.180000 12.0110 0 + 13246 MEMB 47 POPC H6X HAL2 0.900000E-01 1.00800 0 + 13247 MEMB 47 POPC H6Y HAL2 0.900000E-01 1.00800 0 + 13248 MEMB 47 POPC C37 CTL2 -0.180000 12.0110 0 + 13249 MEMB 47 POPC H7X HAL2 0.900000E-01 1.00800 0 + 13250 MEMB 47 POPC H7Y HAL2 0.900000E-01 1.00800 0 + 13251 MEMB 47 POPC C38 CTL2 -0.180000 12.0110 0 + 13252 MEMB 47 POPC H8X HAL2 0.900000E-01 1.00800 0 + 13253 MEMB 47 POPC H8Y HAL2 0.900000E-01 1.00800 0 + 13254 MEMB 47 POPC C39 CTL2 -0.180000 12.0110 0 + 13255 MEMB 47 POPC H9X HAL2 0.900000E-01 1.00800 0 + 13256 MEMB 47 POPC H9Y HAL2 0.900000E-01 1.00800 0 + 13257 MEMB 47 POPC C310 CTL2 -0.180000 12.0110 0 + 13258 MEMB 47 POPC H10X HAL2 0.900000E-01 1.00800 0 + 13259 MEMB 47 POPC H10Y HAL2 0.900000E-01 1.00800 0 + 13260 MEMB 47 POPC C311 CTL2 -0.180000 12.0110 0 + 13261 MEMB 47 POPC H11X HAL2 0.900000E-01 1.00800 0 + 13262 MEMB 47 POPC H11Y HAL2 0.900000E-01 1.00800 0 + 13263 MEMB 47 POPC C312 CTL2 -0.180000 12.0110 0 + 13264 MEMB 47 POPC H12X HAL2 0.900000E-01 1.00800 0 + 13265 MEMB 47 POPC H12Y HAL2 0.900000E-01 1.00800 0 + 13266 MEMB 47 POPC C313 CTL2 -0.180000 12.0110 0 + 13267 MEMB 47 POPC H13X HAL2 0.900000E-01 1.00800 0 + 13268 MEMB 47 POPC H13Y HAL2 0.900000E-01 1.00800 0 + 13269 MEMB 47 POPC C314 CTL2 -0.180000 12.0110 0 + 13270 MEMB 47 POPC H14X HAL2 0.900000E-01 1.00800 0 + 13271 MEMB 47 POPC H14Y HAL2 0.900000E-01 1.00800 0 + 13272 MEMB 47 POPC C315 CTL2 -0.180000 12.0110 0 + 13273 MEMB 47 POPC H15X HAL2 0.900000E-01 1.00800 0 + 13274 MEMB 47 POPC H15Y HAL2 0.900000E-01 1.00800 0 + 13275 MEMB 47 POPC C316 CTL3 -0.270000 12.0110 0 + 13276 MEMB 47 POPC H16X HAL3 0.900000E-01 1.00800 0 + 13277 MEMB 47 POPC H16Y HAL3 0.900000E-01 1.00800 0 + 13278 MEMB 47 POPC H16Z HAL3 0.900000E-01 1.00800 0 + 13279 MEMB 48 POPC N NTL -0.600000 14.0070 0 + 13280 MEMB 48 POPC C12 CTL2 -0.100000 12.0110 0 + 13281 MEMB 48 POPC H12A HL 0.250000 1.00800 0 + 13282 MEMB 48 POPC H12B HL 0.250000 1.00800 0 + 13283 MEMB 48 POPC C13 CTL5 -0.350000 12.0110 0 + 13284 MEMB 48 POPC H13A HL 0.250000 1.00800 0 + 13285 MEMB 48 POPC H13B HL 0.250000 1.00800 0 + 13286 MEMB 48 POPC H13C HL 0.250000 1.00800 0 + 13287 MEMB 48 POPC C14 CTL5 -0.350000 12.0110 0 + 13288 MEMB 48 POPC H14A HL 0.250000 1.00800 0 + 13289 MEMB 48 POPC H14B HL 0.250000 1.00800 0 + 13290 MEMB 48 POPC H14C HL 0.250000 1.00800 0 + 13291 MEMB 48 POPC C15 CTL5 -0.350000 12.0110 0 + 13292 MEMB 48 POPC H15A HL 0.250000 1.00800 0 + 13293 MEMB 48 POPC H15B HL 0.250000 1.00800 0 + 13294 MEMB 48 POPC H15C HL 0.250000 1.00800 0 + 13295 MEMB 48 POPC C11 CTL2 -0.800000E-01 12.0110 0 + 13296 MEMB 48 POPC H11A HAL2 0.900000E-01 1.00800 0 + 13297 MEMB 48 POPC H11B HAL2 0.900000E-01 1.00800 0 + 13298 MEMB 48 POPC P PL 1.50000 30.9740 0 + 13299 MEMB 48 POPC O13 O2L -0.780000 15.9994 0 + 13300 MEMB 48 POPC O14 O2L -0.780000 15.9994 0 + 13301 MEMB 48 POPC O12 OSLP -0.570000 15.9994 0 + 13302 MEMB 48 POPC O11 OSLP -0.570000 15.9994 0 + 13303 MEMB 48 POPC C1 CTL2 -0.800000E-01 12.0110 0 + 13304 MEMB 48 POPC HA HAL2 0.900000E-01 1.00800 0 + 13305 MEMB 48 POPC HB HAL2 0.900000E-01 1.00800 0 + 13306 MEMB 48 POPC C2 CTL1 0.170000 12.0110 0 + 13307 MEMB 48 POPC HS HAL1 0.900000E-01 1.00800 0 + 13308 MEMB 48 POPC O21 OSL -0.490000 15.9994 0 + 13309 MEMB 48 POPC C21 CL 0.900000 12.0110 0 + 13310 MEMB 48 POPC O22 OBL -0.630000 15.9994 0 + 13311 MEMB 48 POPC C22 CTL2 -0.220000 12.0110 0 + 13312 MEMB 48 POPC H2R HAL2 0.900000E-01 1.00800 0 + 13313 MEMB 48 POPC H2S HAL2 0.900000E-01 1.00800 0 + 13314 MEMB 48 POPC C3 CTL2 0.800000E-01 12.0110 0 + 13315 MEMB 48 POPC HX HAL2 0.900000E-01 1.00800 0 + 13316 MEMB 48 POPC HY HAL2 0.900000E-01 1.00800 0 + 13317 MEMB 48 POPC O31 OSL -0.490000 15.9994 0 + 13318 MEMB 48 POPC C31 CL 0.900000 12.0110 0 + 13319 MEMB 48 POPC O32 OBL -0.630000 15.9994 0 + 13320 MEMB 48 POPC C32 CTL2 -0.220000 12.0110 0 + 13321 MEMB 48 POPC H2X HAL2 0.900000E-01 1.00800 0 + 13322 MEMB 48 POPC H2Y HAL2 0.900000E-01 1.00800 0 + 13323 MEMB 48 POPC C23 CTL2 -0.180000 12.0110 0 + 13324 MEMB 48 POPC H3R HAL2 0.900000E-01 1.00800 0 + 13325 MEMB 48 POPC H3S HAL2 0.900000E-01 1.00800 0 + 13326 MEMB 48 POPC C24 CTL2 -0.180000 12.0110 0 + 13327 MEMB 48 POPC H4R HAL2 0.900000E-01 1.00800 0 + 13328 MEMB 48 POPC H4S HAL2 0.900000E-01 1.00800 0 + 13329 MEMB 48 POPC C25 CTL2 -0.180000 12.0110 0 + 13330 MEMB 48 POPC H5R HAL2 0.900000E-01 1.00800 0 + 13331 MEMB 48 POPC H5S HAL2 0.900000E-01 1.00800 0 + 13332 MEMB 48 POPC C26 CTL2 -0.180000 12.0110 0 + 13333 MEMB 48 POPC H6R HAL2 0.900000E-01 1.00800 0 + 13334 MEMB 48 POPC H6S HAL2 0.900000E-01 1.00800 0 + 13335 MEMB 48 POPC C27 CTL2 -0.180000 12.0110 0 + 13336 MEMB 48 POPC H7R HAL2 0.900000E-01 1.00800 0 + 13337 MEMB 48 POPC H7S HAL2 0.900000E-01 1.00800 0 + 13338 MEMB 48 POPC C28 CTL2 -0.180000 12.0110 0 + 13339 MEMB 48 POPC H8R HAL2 0.900000E-01 1.00800 0 + 13340 MEMB 48 POPC H8S HAL2 0.900000E-01 1.00800 0 + 13341 MEMB 48 POPC C29 CEL1 -0.150000 12.0110 0 + 13342 MEMB 48 POPC H91 HEL1 0.150000 1.00800 0 + 13343 MEMB 48 POPC C210 CEL1 -0.150000 12.0110 0 + 13344 MEMB 48 POPC H101 HEL1 0.150000 1.00800 0 + 13345 MEMB 48 POPC C211 CTL2 -0.180000 12.0110 0 + 13346 MEMB 48 POPC H11R HAL2 0.900000E-01 1.00800 0 + 13347 MEMB 48 POPC H11S HAL2 0.900000E-01 1.00800 0 + 13348 MEMB 48 POPC C212 CTL2 -0.180000 12.0110 0 + 13349 MEMB 48 POPC H12R HAL2 0.900000E-01 1.00800 0 + 13350 MEMB 48 POPC H12S HAL2 0.900000E-01 1.00800 0 + 13351 MEMB 48 POPC C213 CTL2 -0.180000 12.0110 0 + 13352 MEMB 48 POPC H13R HAL2 0.900000E-01 1.00800 0 + 13353 MEMB 48 POPC H13S HAL2 0.900000E-01 1.00800 0 + 13354 MEMB 48 POPC C214 CTL2 -0.180000 12.0110 0 + 13355 MEMB 48 POPC H14R HAL2 0.900000E-01 1.00800 0 + 13356 MEMB 48 POPC H14S HAL2 0.900000E-01 1.00800 0 + 13357 MEMB 48 POPC C215 CTL2 -0.180000 12.0110 0 + 13358 MEMB 48 POPC H15R HAL2 0.900000E-01 1.00800 0 + 13359 MEMB 48 POPC H15S HAL2 0.900000E-01 1.00800 0 + 13360 MEMB 48 POPC C216 CTL2 -0.180000 12.0110 0 + 13361 MEMB 48 POPC H16R HAL2 0.900000E-01 1.00800 0 + 13362 MEMB 48 POPC H16S HAL2 0.900000E-01 1.00800 0 + 13363 MEMB 48 POPC C217 CTL2 -0.180000 12.0110 0 + 13364 MEMB 48 POPC H17R HAL2 0.900000E-01 1.00800 0 + 13365 MEMB 48 POPC H17S HAL2 0.900000E-01 1.00800 0 + 13366 MEMB 48 POPC C218 CTL3 -0.270000 12.0110 0 + 13367 MEMB 48 POPC H18R HAL3 0.900000E-01 1.00800 0 + 13368 MEMB 48 POPC H18S HAL3 0.900000E-01 1.00800 0 + 13369 MEMB 48 POPC H18T HAL3 0.900000E-01 1.00800 0 + 13370 MEMB 48 POPC C33 CTL2 -0.180000 12.0110 0 + 13371 MEMB 48 POPC H3X HAL2 0.900000E-01 1.00800 0 + 13372 MEMB 48 POPC H3Y HAL2 0.900000E-01 1.00800 0 + 13373 MEMB 48 POPC C34 CTL2 -0.180000 12.0110 0 + 13374 MEMB 48 POPC H4X HAL2 0.900000E-01 1.00800 0 + 13375 MEMB 48 POPC H4Y HAL2 0.900000E-01 1.00800 0 + 13376 MEMB 48 POPC C35 CTL2 -0.180000 12.0110 0 + 13377 MEMB 48 POPC H5X HAL2 0.900000E-01 1.00800 0 + 13378 MEMB 48 POPC H5Y HAL2 0.900000E-01 1.00800 0 + 13379 MEMB 48 POPC C36 CTL2 -0.180000 12.0110 0 + 13380 MEMB 48 POPC H6X HAL2 0.900000E-01 1.00800 0 + 13381 MEMB 48 POPC H6Y HAL2 0.900000E-01 1.00800 0 + 13382 MEMB 48 POPC C37 CTL2 -0.180000 12.0110 0 + 13383 MEMB 48 POPC H7X HAL2 0.900000E-01 1.00800 0 + 13384 MEMB 48 POPC H7Y HAL2 0.900000E-01 1.00800 0 + 13385 MEMB 48 POPC C38 CTL2 -0.180000 12.0110 0 + 13386 MEMB 48 POPC H8X HAL2 0.900000E-01 1.00800 0 + 13387 MEMB 48 POPC H8Y HAL2 0.900000E-01 1.00800 0 + 13388 MEMB 48 POPC C39 CTL2 -0.180000 12.0110 0 + 13389 MEMB 48 POPC H9X HAL2 0.900000E-01 1.00800 0 + 13390 MEMB 48 POPC H9Y HAL2 0.900000E-01 1.00800 0 + 13391 MEMB 48 POPC C310 CTL2 -0.180000 12.0110 0 + 13392 MEMB 48 POPC H10X HAL2 0.900000E-01 1.00800 0 + 13393 MEMB 48 POPC H10Y HAL2 0.900000E-01 1.00800 0 + 13394 MEMB 48 POPC C311 CTL2 -0.180000 12.0110 0 + 13395 MEMB 48 POPC H11X HAL2 0.900000E-01 1.00800 0 + 13396 MEMB 48 POPC H11Y HAL2 0.900000E-01 1.00800 0 + 13397 MEMB 48 POPC C312 CTL2 -0.180000 12.0110 0 + 13398 MEMB 48 POPC H12X HAL2 0.900000E-01 1.00800 0 + 13399 MEMB 48 POPC H12Y HAL2 0.900000E-01 1.00800 0 + 13400 MEMB 48 POPC C313 CTL2 -0.180000 12.0110 0 + 13401 MEMB 48 POPC H13X HAL2 0.900000E-01 1.00800 0 + 13402 MEMB 48 POPC H13Y HAL2 0.900000E-01 1.00800 0 + 13403 MEMB 48 POPC C314 CTL2 -0.180000 12.0110 0 + 13404 MEMB 48 POPC H14X HAL2 0.900000E-01 1.00800 0 + 13405 MEMB 48 POPC H14Y HAL2 0.900000E-01 1.00800 0 + 13406 MEMB 48 POPC C315 CTL2 -0.180000 12.0110 0 + 13407 MEMB 48 POPC H15X HAL2 0.900000E-01 1.00800 0 + 13408 MEMB 48 POPC H15Y HAL2 0.900000E-01 1.00800 0 + 13409 MEMB 48 POPC C316 CTL3 -0.270000 12.0110 0 + 13410 MEMB 48 POPC H16X HAL3 0.900000E-01 1.00800 0 + 13411 MEMB 48 POPC H16Y HAL3 0.900000E-01 1.00800 0 + 13412 MEMB 48 POPC H16Z HAL3 0.900000E-01 1.00800 0 + 13413 MEMB 49 POPC N NTL -0.600000 14.0070 0 + 13414 MEMB 49 POPC C12 CTL2 -0.100000 12.0110 0 + 13415 MEMB 49 POPC H12A HL 0.250000 1.00800 0 + 13416 MEMB 49 POPC H12B HL 0.250000 1.00800 0 + 13417 MEMB 49 POPC C13 CTL5 -0.350000 12.0110 0 + 13418 MEMB 49 POPC H13A HL 0.250000 1.00800 0 + 13419 MEMB 49 POPC H13B HL 0.250000 1.00800 0 + 13420 MEMB 49 POPC H13C HL 0.250000 1.00800 0 + 13421 MEMB 49 POPC C14 CTL5 -0.350000 12.0110 0 + 13422 MEMB 49 POPC H14A HL 0.250000 1.00800 0 + 13423 MEMB 49 POPC H14B HL 0.250000 1.00800 0 + 13424 MEMB 49 POPC H14C HL 0.250000 1.00800 0 + 13425 MEMB 49 POPC C15 CTL5 -0.350000 12.0110 0 + 13426 MEMB 49 POPC H15A HL 0.250000 1.00800 0 + 13427 MEMB 49 POPC H15B HL 0.250000 1.00800 0 + 13428 MEMB 49 POPC H15C HL 0.250000 1.00800 0 + 13429 MEMB 49 POPC C11 CTL2 -0.800000E-01 12.0110 0 + 13430 MEMB 49 POPC H11A HAL2 0.900000E-01 1.00800 0 + 13431 MEMB 49 POPC H11B HAL2 0.900000E-01 1.00800 0 + 13432 MEMB 49 POPC P PL 1.50000 30.9740 0 + 13433 MEMB 49 POPC O13 O2L -0.780000 15.9994 0 + 13434 MEMB 49 POPC O14 O2L -0.780000 15.9994 0 + 13435 MEMB 49 POPC O12 OSLP -0.570000 15.9994 0 + 13436 MEMB 49 POPC O11 OSLP -0.570000 15.9994 0 + 13437 MEMB 49 POPC C1 CTL2 -0.800000E-01 12.0110 0 + 13438 MEMB 49 POPC HA HAL2 0.900000E-01 1.00800 0 + 13439 MEMB 49 POPC HB HAL2 0.900000E-01 1.00800 0 + 13440 MEMB 49 POPC C2 CTL1 0.170000 12.0110 0 + 13441 MEMB 49 POPC HS HAL1 0.900000E-01 1.00800 0 + 13442 MEMB 49 POPC O21 OSL -0.490000 15.9994 0 + 13443 MEMB 49 POPC C21 CL 0.900000 12.0110 0 + 13444 MEMB 49 POPC O22 OBL -0.630000 15.9994 0 + 13445 MEMB 49 POPC C22 CTL2 -0.220000 12.0110 0 + 13446 MEMB 49 POPC H2R HAL2 0.900000E-01 1.00800 0 + 13447 MEMB 49 POPC H2S HAL2 0.900000E-01 1.00800 0 + 13448 MEMB 49 POPC C3 CTL2 0.800000E-01 12.0110 0 + 13449 MEMB 49 POPC HX HAL2 0.900000E-01 1.00800 0 + 13450 MEMB 49 POPC HY HAL2 0.900000E-01 1.00800 0 + 13451 MEMB 49 POPC O31 OSL -0.490000 15.9994 0 + 13452 MEMB 49 POPC C31 CL 0.900000 12.0110 0 + 13453 MEMB 49 POPC O32 OBL -0.630000 15.9994 0 + 13454 MEMB 49 POPC C32 CTL2 -0.220000 12.0110 0 + 13455 MEMB 49 POPC H2X HAL2 0.900000E-01 1.00800 0 + 13456 MEMB 49 POPC H2Y HAL2 0.900000E-01 1.00800 0 + 13457 MEMB 49 POPC C23 CTL2 -0.180000 12.0110 0 + 13458 MEMB 49 POPC H3R HAL2 0.900000E-01 1.00800 0 + 13459 MEMB 49 POPC H3S HAL2 0.900000E-01 1.00800 0 + 13460 MEMB 49 POPC C24 CTL2 -0.180000 12.0110 0 + 13461 MEMB 49 POPC H4R HAL2 0.900000E-01 1.00800 0 + 13462 MEMB 49 POPC H4S HAL2 0.900000E-01 1.00800 0 + 13463 MEMB 49 POPC C25 CTL2 -0.180000 12.0110 0 + 13464 MEMB 49 POPC H5R HAL2 0.900000E-01 1.00800 0 + 13465 MEMB 49 POPC H5S HAL2 0.900000E-01 1.00800 0 + 13466 MEMB 49 POPC C26 CTL2 -0.180000 12.0110 0 + 13467 MEMB 49 POPC H6R HAL2 0.900000E-01 1.00800 0 + 13468 MEMB 49 POPC H6S HAL2 0.900000E-01 1.00800 0 + 13469 MEMB 49 POPC C27 CTL2 -0.180000 12.0110 0 + 13470 MEMB 49 POPC H7R HAL2 0.900000E-01 1.00800 0 + 13471 MEMB 49 POPC H7S HAL2 0.900000E-01 1.00800 0 + 13472 MEMB 49 POPC C28 CTL2 -0.180000 12.0110 0 + 13473 MEMB 49 POPC H8R HAL2 0.900000E-01 1.00800 0 + 13474 MEMB 49 POPC H8S HAL2 0.900000E-01 1.00800 0 + 13475 MEMB 49 POPC C29 CEL1 -0.150000 12.0110 0 + 13476 MEMB 49 POPC H91 HEL1 0.150000 1.00800 0 + 13477 MEMB 49 POPC C210 CEL1 -0.150000 12.0110 0 + 13478 MEMB 49 POPC H101 HEL1 0.150000 1.00800 0 + 13479 MEMB 49 POPC C211 CTL2 -0.180000 12.0110 0 + 13480 MEMB 49 POPC H11R HAL2 0.900000E-01 1.00800 0 + 13481 MEMB 49 POPC H11S HAL2 0.900000E-01 1.00800 0 + 13482 MEMB 49 POPC C212 CTL2 -0.180000 12.0110 0 + 13483 MEMB 49 POPC H12R HAL2 0.900000E-01 1.00800 0 + 13484 MEMB 49 POPC H12S HAL2 0.900000E-01 1.00800 0 + 13485 MEMB 49 POPC C213 CTL2 -0.180000 12.0110 0 + 13486 MEMB 49 POPC H13R HAL2 0.900000E-01 1.00800 0 + 13487 MEMB 49 POPC H13S HAL2 0.900000E-01 1.00800 0 + 13488 MEMB 49 POPC C214 CTL2 -0.180000 12.0110 0 + 13489 MEMB 49 POPC H14R HAL2 0.900000E-01 1.00800 0 + 13490 MEMB 49 POPC H14S HAL2 0.900000E-01 1.00800 0 + 13491 MEMB 49 POPC C215 CTL2 -0.180000 12.0110 0 + 13492 MEMB 49 POPC H15R HAL2 0.900000E-01 1.00800 0 + 13493 MEMB 49 POPC H15S HAL2 0.900000E-01 1.00800 0 + 13494 MEMB 49 POPC C216 CTL2 -0.180000 12.0110 0 + 13495 MEMB 49 POPC H16R HAL2 0.900000E-01 1.00800 0 + 13496 MEMB 49 POPC H16S HAL2 0.900000E-01 1.00800 0 + 13497 MEMB 49 POPC C217 CTL2 -0.180000 12.0110 0 + 13498 MEMB 49 POPC H17R HAL2 0.900000E-01 1.00800 0 + 13499 MEMB 49 POPC H17S HAL2 0.900000E-01 1.00800 0 + 13500 MEMB 49 POPC C218 CTL3 -0.270000 12.0110 0 + 13501 MEMB 49 POPC H18R HAL3 0.900000E-01 1.00800 0 + 13502 MEMB 49 POPC H18S HAL3 0.900000E-01 1.00800 0 + 13503 MEMB 49 POPC H18T HAL3 0.900000E-01 1.00800 0 + 13504 MEMB 49 POPC C33 CTL2 -0.180000 12.0110 0 + 13505 MEMB 49 POPC H3X HAL2 0.900000E-01 1.00800 0 + 13506 MEMB 49 POPC H3Y HAL2 0.900000E-01 1.00800 0 + 13507 MEMB 49 POPC C34 CTL2 -0.180000 12.0110 0 + 13508 MEMB 49 POPC H4X HAL2 0.900000E-01 1.00800 0 + 13509 MEMB 49 POPC H4Y HAL2 0.900000E-01 1.00800 0 + 13510 MEMB 49 POPC C35 CTL2 -0.180000 12.0110 0 + 13511 MEMB 49 POPC H5X HAL2 0.900000E-01 1.00800 0 + 13512 MEMB 49 POPC H5Y HAL2 0.900000E-01 1.00800 0 + 13513 MEMB 49 POPC C36 CTL2 -0.180000 12.0110 0 + 13514 MEMB 49 POPC H6X HAL2 0.900000E-01 1.00800 0 + 13515 MEMB 49 POPC H6Y HAL2 0.900000E-01 1.00800 0 + 13516 MEMB 49 POPC C37 CTL2 -0.180000 12.0110 0 + 13517 MEMB 49 POPC H7X HAL2 0.900000E-01 1.00800 0 + 13518 MEMB 49 POPC H7Y HAL2 0.900000E-01 1.00800 0 + 13519 MEMB 49 POPC C38 CTL2 -0.180000 12.0110 0 + 13520 MEMB 49 POPC H8X HAL2 0.900000E-01 1.00800 0 + 13521 MEMB 49 POPC H8Y HAL2 0.900000E-01 1.00800 0 + 13522 MEMB 49 POPC C39 CTL2 -0.180000 12.0110 0 + 13523 MEMB 49 POPC H9X HAL2 0.900000E-01 1.00800 0 + 13524 MEMB 49 POPC H9Y HAL2 0.900000E-01 1.00800 0 + 13525 MEMB 49 POPC C310 CTL2 -0.180000 12.0110 0 + 13526 MEMB 49 POPC H10X HAL2 0.900000E-01 1.00800 0 + 13527 MEMB 49 POPC H10Y HAL2 0.900000E-01 1.00800 0 + 13528 MEMB 49 POPC C311 CTL2 -0.180000 12.0110 0 + 13529 MEMB 49 POPC H11X HAL2 0.900000E-01 1.00800 0 + 13530 MEMB 49 POPC H11Y HAL2 0.900000E-01 1.00800 0 + 13531 MEMB 49 POPC C312 CTL2 -0.180000 12.0110 0 + 13532 MEMB 49 POPC H12X HAL2 0.900000E-01 1.00800 0 + 13533 MEMB 49 POPC H12Y HAL2 0.900000E-01 1.00800 0 + 13534 MEMB 49 POPC C313 CTL2 -0.180000 12.0110 0 + 13535 MEMB 49 POPC H13X HAL2 0.900000E-01 1.00800 0 + 13536 MEMB 49 POPC H13Y HAL2 0.900000E-01 1.00800 0 + 13537 MEMB 49 POPC C314 CTL2 -0.180000 12.0110 0 + 13538 MEMB 49 POPC H14X HAL2 0.900000E-01 1.00800 0 + 13539 MEMB 49 POPC H14Y HAL2 0.900000E-01 1.00800 0 + 13540 MEMB 49 POPC C315 CTL2 -0.180000 12.0110 0 + 13541 MEMB 49 POPC H15X HAL2 0.900000E-01 1.00800 0 + 13542 MEMB 49 POPC H15Y HAL2 0.900000E-01 1.00800 0 + 13543 MEMB 49 POPC C316 CTL3 -0.270000 12.0110 0 + 13544 MEMB 49 POPC H16X HAL3 0.900000E-01 1.00800 0 + 13545 MEMB 49 POPC H16Y HAL3 0.900000E-01 1.00800 0 + 13546 MEMB 49 POPC H16Z HAL3 0.900000E-01 1.00800 0 + 13547 MEMB 50 POPC N NTL -0.600000 14.0070 0 + 13548 MEMB 50 POPC C12 CTL2 -0.100000 12.0110 0 + 13549 MEMB 50 POPC H12A HL 0.250000 1.00800 0 + 13550 MEMB 50 POPC H12B HL 0.250000 1.00800 0 + 13551 MEMB 50 POPC C13 CTL5 -0.350000 12.0110 0 + 13552 MEMB 50 POPC H13A HL 0.250000 1.00800 0 + 13553 MEMB 50 POPC H13B HL 0.250000 1.00800 0 + 13554 MEMB 50 POPC H13C HL 0.250000 1.00800 0 + 13555 MEMB 50 POPC C14 CTL5 -0.350000 12.0110 0 + 13556 MEMB 50 POPC H14A HL 0.250000 1.00800 0 + 13557 MEMB 50 POPC H14B HL 0.250000 1.00800 0 + 13558 MEMB 50 POPC H14C HL 0.250000 1.00800 0 + 13559 MEMB 50 POPC C15 CTL5 -0.350000 12.0110 0 + 13560 MEMB 50 POPC H15A HL 0.250000 1.00800 0 + 13561 MEMB 50 POPC H15B HL 0.250000 1.00800 0 + 13562 MEMB 50 POPC H15C HL 0.250000 1.00800 0 + 13563 MEMB 50 POPC C11 CTL2 -0.800000E-01 12.0110 0 + 13564 MEMB 50 POPC H11A HAL2 0.900000E-01 1.00800 0 + 13565 MEMB 50 POPC H11B HAL2 0.900000E-01 1.00800 0 + 13566 MEMB 50 POPC P PL 1.50000 30.9740 0 + 13567 MEMB 50 POPC O13 O2L -0.780000 15.9994 0 + 13568 MEMB 50 POPC O14 O2L -0.780000 15.9994 0 + 13569 MEMB 50 POPC O12 OSLP -0.570000 15.9994 0 + 13570 MEMB 50 POPC O11 OSLP -0.570000 15.9994 0 + 13571 MEMB 50 POPC C1 CTL2 -0.800000E-01 12.0110 0 + 13572 MEMB 50 POPC HA HAL2 0.900000E-01 1.00800 0 + 13573 MEMB 50 POPC HB HAL2 0.900000E-01 1.00800 0 + 13574 MEMB 50 POPC C2 CTL1 0.170000 12.0110 0 + 13575 MEMB 50 POPC HS HAL1 0.900000E-01 1.00800 0 + 13576 MEMB 50 POPC O21 OSL -0.490000 15.9994 0 + 13577 MEMB 50 POPC C21 CL 0.900000 12.0110 0 + 13578 MEMB 50 POPC O22 OBL -0.630000 15.9994 0 + 13579 MEMB 50 POPC C22 CTL2 -0.220000 12.0110 0 + 13580 MEMB 50 POPC H2R HAL2 0.900000E-01 1.00800 0 + 13581 MEMB 50 POPC H2S HAL2 0.900000E-01 1.00800 0 + 13582 MEMB 50 POPC C3 CTL2 0.800000E-01 12.0110 0 + 13583 MEMB 50 POPC HX HAL2 0.900000E-01 1.00800 0 + 13584 MEMB 50 POPC HY HAL2 0.900000E-01 1.00800 0 + 13585 MEMB 50 POPC O31 OSL -0.490000 15.9994 0 + 13586 MEMB 50 POPC C31 CL 0.900000 12.0110 0 + 13587 MEMB 50 POPC O32 OBL -0.630000 15.9994 0 + 13588 MEMB 50 POPC C32 CTL2 -0.220000 12.0110 0 + 13589 MEMB 50 POPC H2X HAL2 0.900000E-01 1.00800 0 + 13590 MEMB 50 POPC H2Y HAL2 0.900000E-01 1.00800 0 + 13591 MEMB 50 POPC C23 CTL2 -0.180000 12.0110 0 + 13592 MEMB 50 POPC H3R HAL2 0.900000E-01 1.00800 0 + 13593 MEMB 50 POPC H3S HAL2 0.900000E-01 1.00800 0 + 13594 MEMB 50 POPC C24 CTL2 -0.180000 12.0110 0 + 13595 MEMB 50 POPC H4R HAL2 0.900000E-01 1.00800 0 + 13596 MEMB 50 POPC H4S HAL2 0.900000E-01 1.00800 0 + 13597 MEMB 50 POPC C25 CTL2 -0.180000 12.0110 0 + 13598 MEMB 50 POPC H5R HAL2 0.900000E-01 1.00800 0 + 13599 MEMB 50 POPC H5S HAL2 0.900000E-01 1.00800 0 + 13600 MEMB 50 POPC C26 CTL2 -0.180000 12.0110 0 + 13601 MEMB 50 POPC H6R HAL2 0.900000E-01 1.00800 0 + 13602 MEMB 50 POPC H6S HAL2 0.900000E-01 1.00800 0 + 13603 MEMB 50 POPC C27 CTL2 -0.180000 12.0110 0 + 13604 MEMB 50 POPC H7R HAL2 0.900000E-01 1.00800 0 + 13605 MEMB 50 POPC H7S HAL2 0.900000E-01 1.00800 0 + 13606 MEMB 50 POPC C28 CTL2 -0.180000 12.0110 0 + 13607 MEMB 50 POPC H8R HAL2 0.900000E-01 1.00800 0 + 13608 MEMB 50 POPC H8S HAL2 0.900000E-01 1.00800 0 + 13609 MEMB 50 POPC C29 CEL1 -0.150000 12.0110 0 + 13610 MEMB 50 POPC H91 HEL1 0.150000 1.00800 0 + 13611 MEMB 50 POPC C210 CEL1 -0.150000 12.0110 0 + 13612 MEMB 50 POPC H101 HEL1 0.150000 1.00800 0 + 13613 MEMB 50 POPC C211 CTL2 -0.180000 12.0110 0 + 13614 MEMB 50 POPC H11R HAL2 0.900000E-01 1.00800 0 + 13615 MEMB 50 POPC H11S HAL2 0.900000E-01 1.00800 0 + 13616 MEMB 50 POPC C212 CTL2 -0.180000 12.0110 0 + 13617 MEMB 50 POPC H12R HAL2 0.900000E-01 1.00800 0 + 13618 MEMB 50 POPC H12S HAL2 0.900000E-01 1.00800 0 + 13619 MEMB 50 POPC C213 CTL2 -0.180000 12.0110 0 + 13620 MEMB 50 POPC H13R HAL2 0.900000E-01 1.00800 0 + 13621 MEMB 50 POPC H13S HAL2 0.900000E-01 1.00800 0 + 13622 MEMB 50 POPC C214 CTL2 -0.180000 12.0110 0 + 13623 MEMB 50 POPC H14R HAL2 0.900000E-01 1.00800 0 + 13624 MEMB 50 POPC H14S HAL2 0.900000E-01 1.00800 0 + 13625 MEMB 50 POPC C215 CTL2 -0.180000 12.0110 0 + 13626 MEMB 50 POPC H15R HAL2 0.900000E-01 1.00800 0 + 13627 MEMB 50 POPC H15S HAL2 0.900000E-01 1.00800 0 + 13628 MEMB 50 POPC C216 CTL2 -0.180000 12.0110 0 + 13629 MEMB 50 POPC H16R HAL2 0.900000E-01 1.00800 0 + 13630 MEMB 50 POPC H16S HAL2 0.900000E-01 1.00800 0 + 13631 MEMB 50 POPC C217 CTL2 -0.180000 12.0110 0 + 13632 MEMB 50 POPC H17R HAL2 0.900000E-01 1.00800 0 + 13633 MEMB 50 POPC H17S HAL2 0.900000E-01 1.00800 0 + 13634 MEMB 50 POPC C218 CTL3 -0.270000 12.0110 0 + 13635 MEMB 50 POPC H18R HAL3 0.900000E-01 1.00800 0 + 13636 MEMB 50 POPC H18S HAL3 0.900000E-01 1.00800 0 + 13637 MEMB 50 POPC H18T HAL3 0.900000E-01 1.00800 0 + 13638 MEMB 50 POPC C33 CTL2 -0.180000 12.0110 0 + 13639 MEMB 50 POPC H3X HAL2 0.900000E-01 1.00800 0 + 13640 MEMB 50 POPC H3Y HAL2 0.900000E-01 1.00800 0 + 13641 MEMB 50 POPC C34 CTL2 -0.180000 12.0110 0 + 13642 MEMB 50 POPC H4X HAL2 0.900000E-01 1.00800 0 + 13643 MEMB 50 POPC H4Y HAL2 0.900000E-01 1.00800 0 + 13644 MEMB 50 POPC C35 CTL2 -0.180000 12.0110 0 + 13645 MEMB 50 POPC H5X HAL2 0.900000E-01 1.00800 0 + 13646 MEMB 50 POPC H5Y HAL2 0.900000E-01 1.00800 0 + 13647 MEMB 50 POPC C36 CTL2 -0.180000 12.0110 0 + 13648 MEMB 50 POPC H6X HAL2 0.900000E-01 1.00800 0 + 13649 MEMB 50 POPC H6Y HAL2 0.900000E-01 1.00800 0 + 13650 MEMB 50 POPC C37 CTL2 -0.180000 12.0110 0 + 13651 MEMB 50 POPC H7X HAL2 0.900000E-01 1.00800 0 + 13652 MEMB 50 POPC H7Y HAL2 0.900000E-01 1.00800 0 + 13653 MEMB 50 POPC C38 CTL2 -0.180000 12.0110 0 + 13654 MEMB 50 POPC H8X HAL2 0.900000E-01 1.00800 0 + 13655 MEMB 50 POPC H8Y HAL2 0.900000E-01 1.00800 0 + 13656 MEMB 50 POPC C39 CTL2 -0.180000 12.0110 0 + 13657 MEMB 50 POPC H9X HAL2 0.900000E-01 1.00800 0 + 13658 MEMB 50 POPC H9Y HAL2 0.900000E-01 1.00800 0 + 13659 MEMB 50 POPC C310 CTL2 -0.180000 12.0110 0 + 13660 MEMB 50 POPC H10X HAL2 0.900000E-01 1.00800 0 + 13661 MEMB 50 POPC H10Y HAL2 0.900000E-01 1.00800 0 + 13662 MEMB 50 POPC C311 CTL2 -0.180000 12.0110 0 + 13663 MEMB 50 POPC H11X HAL2 0.900000E-01 1.00800 0 + 13664 MEMB 50 POPC H11Y HAL2 0.900000E-01 1.00800 0 + 13665 MEMB 50 POPC C312 CTL2 -0.180000 12.0110 0 + 13666 MEMB 50 POPC H12X HAL2 0.900000E-01 1.00800 0 + 13667 MEMB 50 POPC H12Y HAL2 0.900000E-01 1.00800 0 + 13668 MEMB 50 POPC C313 CTL2 -0.180000 12.0110 0 + 13669 MEMB 50 POPC H13X HAL2 0.900000E-01 1.00800 0 + 13670 MEMB 50 POPC H13Y HAL2 0.900000E-01 1.00800 0 + 13671 MEMB 50 POPC C314 CTL2 -0.180000 12.0110 0 + 13672 MEMB 50 POPC H14X HAL2 0.900000E-01 1.00800 0 + 13673 MEMB 50 POPC H14Y HAL2 0.900000E-01 1.00800 0 + 13674 MEMB 50 POPC C315 CTL2 -0.180000 12.0110 0 + 13675 MEMB 50 POPC H15X HAL2 0.900000E-01 1.00800 0 + 13676 MEMB 50 POPC H15Y HAL2 0.900000E-01 1.00800 0 + 13677 MEMB 50 POPC C316 CTL3 -0.270000 12.0110 0 + 13678 MEMB 50 POPC H16X HAL3 0.900000E-01 1.00800 0 + 13679 MEMB 50 POPC H16Y HAL3 0.900000E-01 1.00800 0 + 13680 MEMB 50 POPC H16Z HAL3 0.900000E-01 1.00800 0 + 13681 MEMB 51 POPC N NTL -0.600000 14.0070 0 + 13682 MEMB 51 POPC C12 CTL2 -0.100000 12.0110 0 + 13683 MEMB 51 POPC H12A HL 0.250000 1.00800 0 + 13684 MEMB 51 POPC H12B HL 0.250000 1.00800 0 + 13685 MEMB 51 POPC C13 CTL5 -0.350000 12.0110 0 + 13686 MEMB 51 POPC H13A HL 0.250000 1.00800 0 + 13687 MEMB 51 POPC H13B HL 0.250000 1.00800 0 + 13688 MEMB 51 POPC H13C HL 0.250000 1.00800 0 + 13689 MEMB 51 POPC C14 CTL5 -0.350000 12.0110 0 + 13690 MEMB 51 POPC H14A HL 0.250000 1.00800 0 + 13691 MEMB 51 POPC H14B HL 0.250000 1.00800 0 + 13692 MEMB 51 POPC H14C HL 0.250000 1.00800 0 + 13693 MEMB 51 POPC C15 CTL5 -0.350000 12.0110 0 + 13694 MEMB 51 POPC H15A HL 0.250000 1.00800 0 + 13695 MEMB 51 POPC H15B HL 0.250000 1.00800 0 + 13696 MEMB 51 POPC H15C HL 0.250000 1.00800 0 + 13697 MEMB 51 POPC C11 CTL2 -0.800000E-01 12.0110 0 + 13698 MEMB 51 POPC H11A HAL2 0.900000E-01 1.00800 0 + 13699 MEMB 51 POPC H11B HAL2 0.900000E-01 1.00800 0 + 13700 MEMB 51 POPC P PL 1.50000 30.9740 0 + 13701 MEMB 51 POPC O13 O2L -0.780000 15.9994 0 + 13702 MEMB 51 POPC O14 O2L -0.780000 15.9994 0 + 13703 MEMB 51 POPC O12 OSLP -0.570000 15.9994 0 + 13704 MEMB 51 POPC O11 OSLP -0.570000 15.9994 0 + 13705 MEMB 51 POPC C1 CTL2 -0.800000E-01 12.0110 0 + 13706 MEMB 51 POPC HA HAL2 0.900000E-01 1.00800 0 + 13707 MEMB 51 POPC HB HAL2 0.900000E-01 1.00800 0 + 13708 MEMB 51 POPC C2 CTL1 0.170000 12.0110 0 + 13709 MEMB 51 POPC HS HAL1 0.900000E-01 1.00800 0 + 13710 MEMB 51 POPC O21 OSL -0.490000 15.9994 0 + 13711 MEMB 51 POPC C21 CL 0.900000 12.0110 0 + 13712 MEMB 51 POPC O22 OBL -0.630000 15.9994 0 + 13713 MEMB 51 POPC C22 CTL2 -0.220000 12.0110 0 + 13714 MEMB 51 POPC H2R HAL2 0.900000E-01 1.00800 0 + 13715 MEMB 51 POPC H2S HAL2 0.900000E-01 1.00800 0 + 13716 MEMB 51 POPC C3 CTL2 0.800000E-01 12.0110 0 + 13717 MEMB 51 POPC HX HAL2 0.900000E-01 1.00800 0 + 13718 MEMB 51 POPC HY HAL2 0.900000E-01 1.00800 0 + 13719 MEMB 51 POPC O31 OSL -0.490000 15.9994 0 + 13720 MEMB 51 POPC C31 CL 0.900000 12.0110 0 + 13721 MEMB 51 POPC O32 OBL -0.630000 15.9994 0 + 13722 MEMB 51 POPC C32 CTL2 -0.220000 12.0110 0 + 13723 MEMB 51 POPC H2X HAL2 0.900000E-01 1.00800 0 + 13724 MEMB 51 POPC H2Y HAL2 0.900000E-01 1.00800 0 + 13725 MEMB 51 POPC C23 CTL2 -0.180000 12.0110 0 + 13726 MEMB 51 POPC H3R HAL2 0.900000E-01 1.00800 0 + 13727 MEMB 51 POPC H3S HAL2 0.900000E-01 1.00800 0 + 13728 MEMB 51 POPC C24 CTL2 -0.180000 12.0110 0 + 13729 MEMB 51 POPC H4R HAL2 0.900000E-01 1.00800 0 + 13730 MEMB 51 POPC H4S HAL2 0.900000E-01 1.00800 0 + 13731 MEMB 51 POPC C25 CTL2 -0.180000 12.0110 0 + 13732 MEMB 51 POPC H5R HAL2 0.900000E-01 1.00800 0 + 13733 MEMB 51 POPC H5S HAL2 0.900000E-01 1.00800 0 + 13734 MEMB 51 POPC C26 CTL2 -0.180000 12.0110 0 + 13735 MEMB 51 POPC H6R HAL2 0.900000E-01 1.00800 0 + 13736 MEMB 51 POPC H6S HAL2 0.900000E-01 1.00800 0 + 13737 MEMB 51 POPC C27 CTL2 -0.180000 12.0110 0 + 13738 MEMB 51 POPC H7R HAL2 0.900000E-01 1.00800 0 + 13739 MEMB 51 POPC H7S HAL2 0.900000E-01 1.00800 0 + 13740 MEMB 51 POPC C28 CTL2 -0.180000 12.0110 0 + 13741 MEMB 51 POPC H8R HAL2 0.900000E-01 1.00800 0 + 13742 MEMB 51 POPC H8S HAL2 0.900000E-01 1.00800 0 + 13743 MEMB 51 POPC C29 CEL1 -0.150000 12.0110 0 + 13744 MEMB 51 POPC H91 HEL1 0.150000 1.00800 0 + 13745 MEMB 51 POPC C210 CEL1 -0.150000 12.0110 0 + 13746 MEMB 51 POPC H101 HEL1 0.150000 1.00800 0 + 13747 MEMB 51 POPC C211 CTL2 -0.180000 12.0110 0 + 13748 MEMB 51 POPC H11R HAL2 0.900000E-01 1.00800 0 + 13749 MEMB 51 POPC H11S HAL2 0.900000E-01 1.00800 0 + 13750 MEMB 51 POPC C212 CTL2 -0.180000 12.0110 0 + 13751 MEMB 51 POPC H12R HAL2 0.900000E-01 1.00800 0 + 13752 MEMB 51 POPC H12S HAL2 0.900000E-01 1.00800 0 + 13753 MEMB 51 POPC C213 CTL2 -0.180000 12.0110 0 + 13754 MEMB 51 POPC H13R HAL2 0.900000E-01 1.00800 0 + 13755 MEMB 51 POPC H13S HAL2 0.900000E-01 1.00800 0 + 13756 MEMB 51 POPC C214 CTL2 -0.180000 12.0110 0 + 13757 MEMB 51 POPC H14R HAL2 0.900000E-01 1.00800 0 + 13758 MEMB 51 POPC H14S HAL2 0.900000E-01 1.00800 0 + 13759 MEMB 51 POPC C215 CTL2 -0.180000 12.0110 0 + 13760 MEMB 51 POPC H15R HAL2 0.900000E-01 1.00800 0 + 13761 MEMB 51 POPC H15S HAL2 0.900000E-01 1.00800 0 + 13762 MEMB 51 POPC C216 CTL2 -0.180000 12.0110 0 + 13763 MEMB 51 POPC H16R HAL2 0.900000E-01 1.00800 0 + 13764 MEMB 51 POPC H16S HAL2 0.900000E-01 1.00800 0 + 13765 MEMB 51 POPC C217 CTL2 -0.180000 12.0110 0 + 13766 MEMB 51 POPC H17R HAL2 0.900000E-01 1.00800 0 + 13767 MEMB 51 POPC H17S HAL2 0.900000E-01 1.00800 0 + 13768 MEMB 51 POPC C218 CTL3 -0.270000 12.0110 0 + 13769 MEMB 51 POPC H18R HAL3 0.900000E-01 1.00800 0 + 13770 MEMB 51 POPC H18S HAL3 0.900000E-01 1.00800 0 + 13771 MEMB 51 POPC H18T HAL3 0.900000E-01 1.00800 0 + 13772 MEMB 51 POPC C33 CTL2 -0.180000 12.0110 0 + 13773 MEMB 51 POPC H3X HAL2 0.900000E-01 1.00800 0 + 13774 MEMB 51 POPC H3Y HAL2 0.900000E-01 1.00800 0 + 13775 MEMB 51 POPC C34 CTL2 -0.180000 12.0110 0 + 13776 MEMB 51 POPC H4X HAL2 0.900000E-01 1.00800 0 + 13777 MEMB 51 POPC H4Y HAL2 0.900000E-01 1.00800 0 + 13778 MEMB 51 POPC C35 CTL2 -0.180000 12.0110 0 + 13779 MEMB 51 POPC H5X HAL2 0.900000E-01 1.00800 0 + 13780 MEMB 51 POPC H5Y HAL2 0.900000E-01 1.00800 0 + 13781 MEMB 51 POPC C36 CTL2 -0.180000 12.0110 0 + 13782 MEMB 51 POPC H6X HAL2 0.900000E-01 1.00800 0 + 13783 MEMB 51 POPC H6Y HAL2 0.900000E-01 1.00800 0 + 13784 MEMB 51 POPC C37 CTL2 -0.180000 12.0110 0 + 13785 MEMB 51 POPC H7X HAL2 0.900000E-01 1.00800 0 + 13786 MEMB 51 POPC H7Y HAL2 0.900000E-01 1.00800 0 + 13787 MEMB 51 POPC C38 CTL2 -0.180000 12.0110 0 + 13788 MEMB 51 POPC H8X HAL2 0.900000E-01 1.00800 0 + 13789 MEMB 51 POPC H8Y HAL2 0.900000E-01 1.00800 0 + 13790 MEMB 51 POPC C39 CTL2 -0.180000 12.0110 0 + 13791 MEMB 51 POPC H9X HAL2 0.900000E-01 1.00800 0 + 13792 MEMB 51 POPC H9Y HAL2 0.900000E-01 1.00800 0 + 13793 MEMB 51 POPC C310 CTL2 -0.180000 12.0110 0 + 13794 MEMB 51 POPC H10X HAL2 0.900000E-01 1.00800 0 + 13795 MEMB 51 POPC H10Y HAL2 0.900000E-01 1.00800 0 + 13796 MEMB 51 POPC C311 CTL2 -0.180000 12.0110 0 + 13797 MEMB 51 POPC H11X HAL2 0.900000E-01 1.00800 0 + 13798 MEMB 51 POPC H11Y HAL2 0.900000E-01 1.00800 0 + 13799 MEMB 51 POPC C312 CTL2 -0.180000 12.0110 0 + 13800 MEMB 51 POPC H12X HAL2 0.900000E-01 1.00800 0 + 13801 MEMB 51 POPC H12Y HAL2 0.900000E-01 1.00800 0 + 13802 MEMB 51 POPC C313 CTL2 -0.180000 12.0110 0 + 13803 MEMB 51 POPC H13X HAL2 0.900000E-01 1.00800 0 + 13804 MEMB 51 POPC H13Y HAL2 0.900000E-01 1.00800 0 + 13805 MEMB 51 POPC C314 CTL2 -0.180000 12.0110 0 + 13806 MEMB 51 POPC H14X HAL2 0.900000E-01 1.00800 0 + 13807 MEMB 51 POPC H14Y HAL2 0.900000E-01 1.00800 0 + 13808 MEMB 51 POPC C315 CTL2 -0.180000 12.0110 0 + 13809 MEMB 51 POPC H15X HAL2 0.900000E-01 1.00800 0 + 13810 MEMB 51 POPC H15Y HAL2 0.900000E-01 1.00800 0 + 13811 MEMB 51 POPC C316 CTL3 -0.270000 12.0110 0 + 13812 MEMB 51 POPC H16X HAL3 0.900000E-01 1.00800 0 + 13813 MEMB 51 POPC H16Y HAL3 0.900000E-01 1.00800 0 + 13814 MEMB 51 POPC H16Z HAL3 0.900000E-01 1.00800 0 + 13815 MEMB 52 POPC N NTL -0.600000 14.0070 0 + 13816 MEMB 52 POPC C12 CTL2 -0.100000 12.0110 0 + 13817 MEMB 52 POPC H12A HL 0.250000 1.00800 0 + 13818 MEMB 52 POPC H12B HL 0.250000 1.00800 0 + 13819 MEMB 52 POPC C13 CTL5 -0.350000 12.0110 0 + 13820 MEMB 52 POPC H13A HL 0.250000 1.00800 0 + 13821 MEMB 52 POPC H13B HL 0.250000 1.00800 0 + 13822 MEMB 52 POPC H13C HL 0.250000 1.00800 0 + 13823 MEMB 52 POPC C14 CTL5 -0.350000 12.0110 0 + 13824 MEMB 52 POPC H14A HL 0.250000 1.00800 0 + 13825 MEMB 52 POPC H14B HL 0.250000 1.00800 0 + 13826 MEMB 52 POPC H14C HL 0.250000 1.00800 0 + 13827 MEMB 52 POPC C15 CTL5 -0.350000 12.0110 0 + 13828 MEMB 52 POPC H15A HL 0.250000 1.00800 0 + 13829 MEMB 52 POPC H15B HL 0.250000 1.00800 0 + 13830 MEMB 52 POPC H15C HL 0.250000 1.00800 0 + 13831 MEMB 52 POPC C11 CTL2 -0.800000E-01 12.0110 0 + 13832 MEMB 52 POPC H11A HAL2 0.900000E-01 1.00800 0 + 13833 MEMB 52 POPC H11B HAL2 0.900000E-01 1.00800 0 + 13834 MEMB 52 POPC P PL 1.50000 30.9740 0 + 13835 MEMB 52 POPC O13 O2L -0.780000 15.9994 0 + 13836 MEMB 52 POPC O14 O2L -0.780000 15.9994 0 + 13837 MEMB 52 POPC O12 OSLP -0.570000 15.9994 0 + 13838 MEMB 52 POPC O11 OSLP -0.570000 15.9994 0 + 13839 MEMB 52 POPC C1 CTL2 -0.800000E-01 12.0110 0 + 13840 MEMB 52 POPC HA HAL2 0.900000E-01 1.00800 0 + 13841 MEMB 52 POPC HB HAL2 0.900000E-01 1.00800 0 + 13842 MEMB 52 POPC C2 CTL1 0.170000 12.0110 0 + 13843 MEMB 52 POPC HS HAL1 0.900000E-01 1.00800 0 + 13844 MEMB 52 POPC O21 OSL -0.490000 15.9994 0 + 13845 MEMB 52 POPC C21 CL 0.900000 12.0110 0 + 13846 MEMB 52 POPC O22 OBL -0.630000 15.9994 0 + 13847 MEMB 52 POPC C22 CTL2 -0.220000 12.0110 0 + 13848 MEMB 52 POPC H2R HAL2 0.900000E-01 1.00800 0 + 13849 MEMB 52 POPC H2S HAL2 0.900000E-01 1.00800 0 + 13850 MEMB 52 POPC C3 CTL2 0.800000E-01 12.0110 0 + 13851 MEMB 52 POPC HX HAL2 0.900000E-01 1.00800 0 + 13852 MEMB 52 POPC HY HAL2 0.900000E-01 1.00800 0 + 13853 MEMB 52 POPC O31 OSL -0.490000 15.9994 0 + 13854 MEMB 52 POPC C31 CL 0.900000 12.0110 0 + 13855 MEMB 52 POPC O32 OBL -0.630000 15.9994 0 + 13856 MEMB 52 POPC C32 CTL2 -0.220000 12.0110 0 + 13857 MEMB 52 POPC H2X HAL2 0.900000E-01 1.00800 0 + 13858 MEMB 52 POPC H2Y HAL2 0.900000E-01 1.00800 0 + 13859 MEMB 52 POPC C23 CTL2 -0.180000 12.0110 0 + 13860 MEMB 52 POPC H3R HAL2 0.900000E-01 1.00800 0 + 13861 MEMB 52 POPC H3S HAL2 0.900000E-01 1.00800 0 + 13862 MEMB 52 POPC C24 CTL2 -0.180000 12.0110 0 + 13863 MEMB 52 POPC H4R HAL2 0.900000E-01 1.00800 0 + 13864 MEMB 52 POPC H4S HAL2 0.900000E-01 1.00800 0 + 13865 MEMB 52 POPC C25 CTL2 -0.180000 12.0110 0 + 13866 MEMB 52 POPC H5R HAL2 0.900000E-01 1.00800 0 + 13867 MEMB 52 POPC H5S HAL2 0.900000E-01 1.00800 0 + 13868 MEMB 52 POPC C26 CTL2 -0.180000 12.0110 0 + 13869 MEMB 52 POPC H6R HAL2 0.900000E-01 1.00800 0 + 13870 MEMB 52 POPC H6S HAL2 0.900000E-01 1.00800 0 + 13871 MEMB 52 POPC C27 CTL2 -0.180000 12.0110 0 + 13872 MEMB 52 POPC H7R HAL2 0.900000E-01 1.00800 0 + 13873 MEMB 52 POPC H7S HAL2 0.900000E-01 1.00800 0 + 13874 MEMB 52 POPC C28 CTL2 -0.180000 12.0110 0 + 13875 MEMB 52 POPC H8R HAL2 0.900000E-01 1.00800 0 + 13876 MEMB 52 POPC H8S HAL2 0.900000E-01 1.00800 0 + 13877 MEMB 52 POPC C29 CEL1 -0.150000 12.0110 0 + 13878 MEMB 52 POPC H91 HEL1 0.150000 1.00800 0 + 13879 MEMB 52 POPC C210 CEL1 -0.150000 12.0110 0 + 13880 MEMB 52 POPC H101 HEL1 0.150000 1.00800 0 + 13881 MEMB 52 POPC C211 CTL2 -0.180000 12.0110 0 + 13882 MEMB 52 POPC H11R HAL2 0.900000E-01 1.00800 0 + 13883 MEMB 52 POPC H11S HAL2 0.900000E-01 1.00800 0 + 13884 MEMB 52 POPC C212 CTL2 -0.180000 12.0110 0 + 13885 MEMB 52 POPC H12R HAL2 0.900000E-01 1.00800 0 + 13886 MEMB 52 POPC H12S HAL2 0.900000E-01 1.00800 0 + 13887 MEMB 52 POPC C213 CTL2 -0.180000 12.0110 0 + 13888 MEMB 52 POPC H13R HAL2 0.900000E-01 1.00800 0 + 13889 MEMB 52 POPC H13S HAL2 0.900000E-01 1.00800 0 + 13890 MEMB 52 POPC C214 CTL2 -0.180000 12.0110 0 + 13891 MEMB 52 POPC H14R HAL2 0.900000E-01 1.00800 0 + 13892 MEMB 52 POPC H14S HAL2 0.900000E-01 1.00800 0 + 13893 MEMB 52 POPC C215 CTL2 -0.180000 12.0110 0 + 13894 MEMB 52 POPC H15R HAL2 0.900000E-01 1.00800 0 + 13895 MEMB 52 POPC H15S HAL2 0.900000E-01 1.00800 0 + 13896 MEMB 52 POPC C216 CTL2 -0.180000 12.0110 0 + 13897 MEMB 52 POPC H16R HAL2 0.900000E-01 1.00800 0 + 13898 MEMB 52 POPC H16S HAL2 0.900000E-01 1.00800 0 + 13899 MEMB 52 POPC C217 CTL2 -0.180000 12.0110 0 + 13900 MEMB 52 POPC H17R HAL2 0.900000E-01 1.00800 0 + 13901 MEMB 52 POPC H17S HAL2 0.900000E-01 1.00800 0 + 13902 MEMB 52 POPC C218 CTL3 -0.270000 12.0110 0 + 13903 MEMB 52 POPC H18R HAL3 0.900000E-01 1.00800 0 + 13904 MEMB 52 POPC H18S HAL3 0.900000E-01 1.00800 0 + 13905 MEMB 52 POPC H18T HAL3 0.900000E-01 1.00800 0 + 13906 MEMB 52 POPC C33 CTL2 -0.180000 12.0110 0 + 13907 MEMB 52 POPC H3X HAL2 0.900000E-01 1.00800 0 + 13908 MEMB 52 POPC H3Y HAL2 0.900000E-01 1.00800 0 + 13909 MEMB 52 POPC C34 CTL2 -0.180000 12.0110 0 + 13910 MEMB 52 POPC H4X HAL2 0.900000E-01 1.00800 0 + 13911 MEMB 52 POPC H4Y HAL2 0.900000E-01 1.00800 0 + 13912 MEMB 52 POPC C35 CTL2 -0.180000 12.0110 0 + 13913 MEMB 52 POPC H5X HAL2 0.900000E-01 1.00800 0 + 13914 MEMB 52 POPC H5Y HAL2 0.900000E-01 1.00800 0 + 13915 MEMB 52 POPC C36 CTL2 -0.180000 12.0110 0 + 13916 MEMB 52 POPC H6X HAL2 0.900000E-01 1.00800 0 + 13917 MEMB 52 POPC H6Y HAL2 0.900000E-01 1.00800 0 + 13918 MEMB 52 POPC C37 CTL2 -0.180000 12.0110 0 + 13919 MEMB 52 POPC H7X HAL2 0.900000E-01 1.00800 0 + 13920 MEMB 52 POPC H7Y HAL2 0.900000E-01 1.00800 0 + 13921 MEMB 52 POPC C38 CTL2 -0.180000 12.0110 0 + 13922 MEMB 52 POPC H8X HAL2 0.900000E-01 1.00800 0 + 13923 MEMB 52 POPC H8Y HAL2 0.900000E-01 1.00800 0 + 13924 MEMB 52 POPC C39 CTL2 -0.180000 12.0110 0 + 13925 MEMB 52 POPC H9X HAL2 0.900000E-01 1.00800 0 + 13926 MEMB 52 POPC H9Y HAL2 0.900000E-01 1.00800 0 + 13927 MEMB 52 POPC C310 CTL2 -0.180000 12.0110 0 + 13928 MEMB 52 POPC H10X HAL2 0.900000E-01 1.00800 0 + 13929 MEMB 52 POPC H10Y HAL2 0.900000E-01 1.00800 0 + 13930 MEMB 52 POPC C311 CTL2 -0.180000 12.0110 0 + 13931 MEMB 52 POPC H11X HAL2 0.900000E-01 1.00800 0 + 13932 MEMB 52 POPC H11Y HAL2 0.900000E-01 1.00800 0 + 13933 MEMB 52 POPC C312 CTL2 -0.180000 12.0110 0 + 13934 MEMB 52 POPC H12X HAL2 0.900000E-01 1.00800 0 + 13935 MEMB 52 POPC H12Y HAL2 0.900000E-01 1.00800 0 + 13936 MEMB 52 POPC C313 CTL2 -0.180000 12.0110 0 + 13937 MEMB 52 POPC H13X HAL2 0.900000E-01 1.00800 0 + 13938 MEMB 52 POPC H13Y HAL2 0.900000E-01 1.00800 0 + 13939 MEMB 52 POPC C314 CTL2 -0.180000 12.0110 0 + 13940 MEMB 52 POPC H14X HAL2 0.900000E-01 1.00800 0 + 13941 MEMB 52 POPC H14Y HAL2 0.900000E-01 1.00800 0 + 13942 MEMB 52 POPC C315 CTL2 -0.180000 12.0110 0 + 13943 MEMB 52 POPC H15X HAL2 0.900000E-01 1.00800 0 + 13944 MEMB 52 POPC H15Y HAL2 0.900000E-01 1.00800 0 + 13945 MEMB 52 POPC C316 CTL3 -0.270000 12.0110 0 + 13946 MEMB 52 POPC H16X HAL3 0.900000E-01 1.00800 0 + 13947 MEMB 52 POPC H16Y HAL3 0.900000E-01 1.00800 0 + 13948 MEMB 52 POPC H16Z HAL3 0.900000E-01 1.00800 0 + 13949 MEMB 53 POPC N NTL -0.600000 14.0070 0 + 13950 MEMB 53 POPC C12 CTL2 -0.100000 12.0110 0 + 13951 MEMB 53 POPC H12A HL 0.250000 1.00800 0 + 13952 MEMB 53 POPC H12B HL 0.250000 1.00800 0 + 13953 MEMB 53 POPC C13 CTL5 -0.350000 12.0110 0 + 13954 MEMB 53 POPC H13A HL 0.250000 1.00800 0 + 13955 MEMB 53 POPC H13B HL 0.250000 1.00800 0 + 13956 MEMB 53 POPC H13C HL 0.250000 1.00800 0 + 13957 MEMB 53 POPC C14 CTL5 -0.350000 12.0110 0 + 13958 MEMB 53 POPC H14A HL 0.250000 1.00800 0 + 13959 MEMB 53 POPC H14B HL 0.250000 1.00800 0 + 13960 MEMB 53 POPC H14C HL 0.250000 1.00800 0 + 13961 MEMB 53 POPC C15 CTL5 -0.350000 12.0110 0 + 13962 MEMB 53 POPC H15A HL 0.250000 1.00800 0 + 13963 MEMB 53 POPC H15B HL 0.250000 1.00800 0 + 13964 MEMB 53 POPC H15C HL 0.250000 1.00800 0 + 13965 MEMB 53 POPC C11 CTL2 -0.800000E-01 12.0110 0 + 13966 MEMB 53 POPC H11A HAL2 0.900000E-01 1.00800 0 + 13967 MEMB 53 POPC H11B HAL2 0.900000E-01 1.00800 0 + 13968 MEMB 53 POPC P PL 1.50000 30.9740 0 + 13969 MEMB 53 POPC O13 O2L -0.780000 15.9994 0 + 13970 MEMB 53 POPC O14 O2L -0.780000 15.9994 0 + 13971 MEMB 53 POPC O12 OSLP -0.570000 15.9994 0 + 13972 MEMB 53 POPC O11 OSLP -0.570000 15.9994 0 + 13973 MEMB 53 POPC C1 CTL2 -0.800000E-01 12.0110 0 + 13974 MEMB 53 POPC HA HAL2 0.900000E-01 1.00800 0 + 13975 MEMB 53 POPC HB HAL2 0.900000E-01 1.00800 0 + 13976 MEMB 53 POPC C2 CTL1 0.170000 12.0110 0 + 13977 MEMB 53 POPC HS HAL1 0.900000E-01 1.00800 0 + 13978 MEMB 53 POPC O21 OSL -0.490000 15.9994 0 + 13979 MEMB 53 POPC C21 CL 0.900000 12.0110 0 + 13980 MEMB 53 POPC O22 OBL -0.630000 15.9994 0 + 13981 MEMB 53 POPC C22 CTL2 -0.220000 12.0110 0 + 13982 MEMB 53 POPC H2R HAL2 0.900000E-01 1.00800 0 + 13983 MEMB 53 POPC H2S HAL2 0.900000E-01 1.00800 0 + 13984 MEMB 53 POPC C3 CTL2 0.800000E-01 12.0110 0 + 13985 MEMB 53 POPC HX HAL2 0.900000E-01 1.00800 0 + 13986 MEMB 53 POPC HY HAL2 0.900000E-01 1.00800 0 + 13987 MEMB 53 POPC O31 OSL -0.490000 15.9994 0 + 13988 MEMB 53 POPC C31 CL 0.900000 12.0110 0 + 13989 MEMB 53 POPC O32 OBL -0.630000 15.9994 0 + 13990 MEMB 53 POPC C32 CTL2 -0.220000 12.0110 0 + 13991 MEMB 53 POPC H2X HAL2 0.900000E-01 1.00800 0 + 13992 MEMB 53 POPC H2Y HAL2 0.900000E-01 1.00800 0 + 13993 MEMB 53 POPC C23 CTL2 -0.180000 12.0110 0 + 13994 MEMB 53 POPC H3R HAL2 0.900000E-01 1.00800 0 + 13995 MEMB 53 POPC H3S HAL2 0.900000E-01 1.00800 0 + 13996 MEMB 53 POPC C24 CTL2 -0.180000 12.0110 0 + 13997 MEMB 53 POPC H4R HAL2 0.900000E-01 1.00800 0 + 13998 MEMB 53 POPC H4S HAL2 0.900000E-01 1.00800 0 + 13999 MEMB 53 POPC C25 CTL2 -0.180000 12.0110 0 + 14000 MEMB 53 POPC H5R HAL2 0.900000E-01 1.00800 0 + 14001 MEMB 53 POPC H5S HAL2 0.900000E-01 1.00800 0 + 14002 MEMB 53 POPC C26 CTL2 -0.180000 12.0110 0 + 14003 MEMB 53 POPC H6R HAL2 0.900000E-01 1.00800 0 + 14004 MEMB 53 POPC H6S HAL2 0.900000E-01 1.00800 0 + 14005 MEMB 53 POPC C27 CTL2 -0.180000 12.0110 0 + 14006 MEMB 53 POPC H7R HAL2 0.900000E-01 1.00800 0 + 14007 MEMB 53 POPC H7S HAL2 0.900000E-01 1.00800 0 + 14008 MEMB 53 POPC C28 CTL2 -0.180000 12.0110 0 + 14009 MEMB 53 POPC H8R HAL2 0.900000E-01 1.00800 0 + 14010 MEMB 53 POPC H8S HAL2 0.900000E-01 1.00800 0 + 14011 MEMB 53 POPC C29 CEL1 -0.150000 12.0110 0 + 14012 MEMB 53 POPC H91 HEL1 0.150000 1.00800 0 + 14013 MEMB 53 POPC C210 CEL1 -0.150000 12.0110 0 + 14014 MEMB 53 POPC H101 HEL1 0.150000 1.00800 0 + 14015 MEMB 53 POPC C211 CTL2 -0.180000 12.0110 0 + 14016 MEMB 53 POPC H11R HAL2 0.900000E-01 1.00800 0 + 14017 MEMB 53 POPC H11S HAL2 0.900000E-01 1.00800 0 + 14018 MEMB 53 POPC C212 CTL2 -0.180000 12.0110 0 + 14019 MEMB 53 POPC H12R HAL2 0.900000E-01 1.00800 0 + 14020 MEMB 53 POPC H12S HAL2 0.900000E-01 1.00800 0 + 14021 MEMB 53 POPC C213 CTL2 -0.180000 12.0110 0 + 14022 MEMB 53 POPC H13R HAL2 0.900000E-01 1.00800 0 + 14023 MEMB 53 POPC H13S HAL2 0.900000E-01 1.00800 0 + 14024 MEMB 53 POPC C214 CTL2 -0.180000 12.0110 0 + 14025 MEMB 53 POPC H14R HAL2 0.900000E-01 1.00800 0 + 14026 MEMB 53 POPC H14S HAL2 0.900000E-01 1.00800 0 + 14027 MEMB 53 POPC C215 CTL2 -0.180000 12.0110 0 + 14028 MEMB 53 POPC H15R HAL2 0.900000E-01 1.00800 0 + 14029 MEMB 53 POPC H15S HAL2 0.900000E-01 1.00800 0 + 14030 MEMB 53 POPC C216 CTL2 -0.180000 12.0110 0 + 14031 MEMB 53 POPC H16R HAL2 0.900000E-01 1.00800 0 + 14032 MEMB 53 POPC H16S HAL2 0.900000E-01 1.00800 0 + 14033 MEMB 53 POPC C217 CTL2 -0.180000 12.0110 0 + 14034 MEMB 53 POPC H17R HAL2 0.900000E-01 1.00800 0 + 14035 MEMB 53 POPC H17S HAL2 0.900000E-01 1.00800 0 + 14036 MEMB 53 POPC C218 CTL3 -0.270000 12.0110 0 + 14037 MEMB 53 POPC H18R HAL3 0.900000E-01 1.00800 0 + 14038 MEMB 53 POPC H18S HAL3 0.900000E-01 1.00800 0 + 14039 MEMB 53 POPC H18T HAL3 0.900000E-01 1.00800 0 + 14040 MEMB 53 POPC C33 CTL2 -0.180000 12.0110 0 + 14041 MEMB 53 POPC H3X HAL2 0.900000E-01 1.00800 0 + 14042 MEMB 53 POPC H3Y HAL2 0.900000E-01 1.00800 0 + 14043 MEMB 53 POPC C34 CTL2 -0.180000 12.0110 0 + 14044 MEMB 53 POPC H4X HAL2 0.900000E-01 1.00800 0 + 14045 MEMB 53 POPC H4Y HAL2 0.900000E-01 1.00800 0 + 14046 MEMB 53 POPC C35 CTL2 -0.180000 12.0110 0 + 14047 MEMB 53 POPC H5X HAL2 0.900000E-01 1.00800 0 + 14048 MEMB 53 POPC H5Y HAL2 0.900000E-01 1.00800 0 + 14049 MEMB 53 POPC C36 CTL2 -0.180000 12.0110 0 + 14050 MEMB 53 POPC H6X HAL2 0.900000E-01 1.00800 0 + 14051 MEMB 53 POPC H6Y HAL2 0.900000E-01 1.00800 0 + 14052 MEMB 53 POPC C37 CTL2 -0.180000 12.0110 0 + 14053 MEMB 53 POPC H7X HAL2 0.900000E-01 1.00800 0 + 14054 MEMB 53 POPC H7Y HAL2 0.900000E-01 1.00800 0 + 14055 MEMB 53 POPC C38 CTL2 -0.180000 12.0110 0 + 14056 MEMB 53 POPC H8X HAL2 0.900000E-01 1.00800 0 + 14057 MEMB 53 POPC H8Y HAL2 0.900000E-01 1.00800 0 + 14058 MEMB 53 POPC C39 CTL2 -0.180000 12.0110 0 + 14059 MEMB 53 POPC H9X HAL2 0.900000E-01 1.00800 0 + 14060 MEMB 53 POPC H9Y HAL2 0.900000E-01 1.00800 0 + 14061 MEMB 53 POPC C310 CTL2 -0.180000 12.0110 0 + 14062 MEMB 53 POPC H10X HAL2 0.900000E-01 1.00800 0 + 14063 MEMB 53 POPC H10Y HAL2 0.900000E-01 1.00800 0 + 14064 MEMB 53 POPC C311 CTL2 -0.180000 12.0110 0 + 14065 MEMB 53 POPC H11X HAL2 0.900000E-01 1.00800 0 + 14066 MEMB 53 POPC H11Y HAL2 0.900000E-01 1.00800 0 + 14067 MEMB 53 POPC C312 CTL2 -0.180000 12.0110 0 + 14068 MEMB 53 POPC H12X HAL2 0.900000E-01 1.00800 0 + 14069 MEMB 53 POPC H12Y HAL2 0.900000E-01 1.00800 0 + 14070 MEMB 53 POPC C313 CTL2 -0.180000 12.0110 0 + 14071 MEMB 53 POPC H13X HAL2 0.900000E-01 1.00800 0 + 14072 MEMB 53 POPC H13Y HAL2 0.900000E-01 1.00800 0 + 14073 MEMB 53 POPC C314 CTL2 -0.180000 12.0110 0 + 14074 MEMB 53 POPC H14X HAL2 0.900000E-01 1.00800 0 + 14075 MEMB 53 POPC H14Y HAL2 0.900000E-01 1.00800 0 + 14076 MEMB 53 POPC C315 CTL2 -0.180000 12.0110 0 + 14077 MEMB 53 POPC H15X HAL2 0.900000E-01 1.00800 0 + 14078 MEMB 53 POPC H15Y HAL2 0.900000E-01 1.00800 0 + 14079 MEMB 53 POPC C316 CTL3 -0.270000 12.0110 0 + 14080 MEMB 53 POPC H16X HAL3 0.900000E-01 1.00800 0 + 14081 MEMB 53 POPC H16Y HAL3 0.900000E-01 1.00800 0 + 14082 MEMB 53 POPC H16Z HAL3 0.900000E-01 1.00800 0 + 14083 MEMB 54 POPC N NTL -0.600000 14.0070 0 + 14084 MEMB 54 POPC C12 CTL2 -0.100000 12.0110 0 + 14085 MEMB 54 POPC H12A HL 0.250000 1.00800 0 + 14086 MEMB 54 POPC H12B HL 0.250000 1.00800 0 + 14087 MEMB 54 POPC C13 CTL5 -0.350000 12.0110 0 + 14088 MEMB 54 POPC H13A HL 0.250000 1.00800 0 + 14089 MEMB 54 POPC H13B HL 0.250000 1.00800 0 + 14090 MEMB 54 POPC H13C HL 0.250000 1.00800 0 + 14091 MEMB 54 POPC C14 CTL5 -0.350000 12.0110 0 + 14092 MEMB 54 POPC H14A HL 0.250000 1.00800 0 + 14093 MEMB 54 POPC H14B HL 0.250000 1.00800 0 + 14094 MEMB 54 POPC H14C HL 0.250000 1.00800 0 + 14095 MEMB 54 POPC C15 CTL5 -0.350000 12.0110 0 + 14096 MEMB 54 POPC H15A HL 0.250000 1.00800 0 + 14097 MEMB 54 POPC H15B HL 0.250000 1.00800 0 + 14098 MEMB 54 POPC H15C HL 0.250000 1.00800 0 + 14099 MEMB 54 POPC C11 CTL2 -0.800000E-01 12.0110 0 + 14100 MEMB 54 POPC H11A HAL2 0.900000E-01 1.00800 0 + 14101 MEMB 54 POPC H11B HAL2 0.900000E-01 1.00800 0 + 14102 MEMB 54 POPC P PL 1.50000 30.9740 0 + 14103 MEMB 54 POPC O13 O2L -0.780000 15.9994 0 + 14104 MEMB 54 POPC O14 O2L -0.780000 15.9994 0 + 14105 MEMB 54 POPC O12 OSLP -0.570000 15.9994 0 + 14106 MEMB 54 POPC O11 OSLP -0.570000 15.9994 0 + 14107 MEMB 54 POPC C1 CTL2 -0.800000E-01 12.0110 0 + 14108 MEMB 54 POPC HA HAL2 0.900000E-01 1.00800 0 + 14109 MEMB 54 POPC HB HAL2 0.900000E-01 1.00800 0 + 14110 MEMB 54 POPC C2 CTL1 0.170000 12.0110 0 + 14111 MEMB 54 POPC HS HAL1 0.900000E-01 1.00800 0 + 14112 MEMB 54 POPC O21 OSL -0.490000 15.9994 0 + 14113 MEMB 54 POPC C21 CL 0.900000 12.0110 0 + 14114 MEMB 54 POPC O22 OBL -0.630000 15.9994 0 + 14115 MEMB 54 POPC C22 CTL2 -0.220000 12.0110 0 + 14116 MEMB 54 POPC H2R HAL2 0.900000E-01 1.00800 0 + 14117 MEMB 54 POPC H2S HAL2 0.900000E-01 1.00800 0 + 14118 MEMB 54 POPC C3 CTL2 0.800000E-01 12.0110 0 + 14119 MEMB 54 POPC HX HAL2 0.900000E-01 1.00800 0 + 14120 MEMB 54 POPC HY HAL2 0.900000E-01 1.00800 0 + 14121 MEMB 54 POPC O31 OSL -0.490000 15.9994 0 + 14122 MEMB 54 POPC C31 CL 0.900000 12.0110 0 + 14123 MEMB 54 POPC O32 OBL -0.630000 15.9994 0 + 14124 MEMB 54 POPC C32 CTL2 -0.220000 12.0110 0 + 14125 MEMB 54 POPC H2X HAL2 0.900000E-01 1.00800 0 + 14126 MEMB 54 POPC H2Y HAL2 0.900000E-01 1.00800 0 + 14127 MEMB 54 POPC C23 CTL2 -0.180000 12.0110 0 + 14128 MEMB 54 POPC H3R HAL2 0.900000E-01 1.00800 0 + 14129 MEMB 54 POPC H3S HAL2 0.900000E-01 1.00800 0 + 14130 MEMB 54 POPC C24 CTL2 -0.180000 12.0110 0 + 14131 MEMB 54 POPC H4R HAL2 0.900000E-01 1.00800 0 + 14132 MEMB 54 POPC H4S HAL2 0.900000E-01 1.00800 0 + 14133 MEMB 54 POPC C25 CTL2 -0.180000 12.0110 0 + 14134 MEMB 54 POPC H5R HAL2 0.900000E-01 1.00800 0 + 14135 MEMB 54 POPC H5S HAL2 0.900000E-01 1.00800 0 + 14136 MEMB 54 POPC C26 CTL2 -0.180000 12.0110 0 + 14137 MEMB 54 POPC H6R HAL2 0.900000E-01 1.00800 0 + 14138 MEMB 54 POPC H6S HAL2 0.900000E-01 1.00800 0 + 14139 MEMB 54 POPC C27 CTL2 -0.180000 12.0110 0 + 14140 MEMB 54 POPC H7R HAL2 0.900000E-01 1.00800 0 + 14141 MEMB 54 POPC H7S HAL2 0.900000E-01 1.00800 0 + 14142 MEMB 54 POPC C28 CTL2 -0.180000 12.0110 0 + 14143 MEMB 54 POPC H8R HAL2 0.900000E-01 1.00800 0 + 14144 MEMB 54 POPC H8S HAL2 0.900000E-01 1.00800 0 + 14145 MEMB 54 POPC C29 CEL1 -0.150000 12.0110 0 + 14146 MEMB 54 POPC H91 HEL1 0.150000 1.00800 0 + 14147 MEMB 54 POPC C210 CEL1 -0.150000 12.0110 0 + 14148 MEMB 54 POPC H101 HEL1 0.150000 1.00800 0 + 14149 MEMB 54 POPC C211 CTL2 -0.180000 12.0110 0 + 14150 MEMB 54 POPC H11R HAL2 0.900000E-01 1.00800 0 + 14151 MEMB 54 POPC H11S HAL2 0.900000E-01 1.00800 0 + 14152 MEMB 54 POPC C212 CTL2 -0.180000 12.0110 0 + 14153 MEMB 54 POPC H12R HAL2 0.900000E-01 1.00800 0 + 14154 MEMB 54 POPC H12S HAL2 0.900000E-01 1.00800 0 + 14155 MEMB 54 POPC C213 CTL2 -0.180000 12.0110 0 + 14156 MEMB 54 POPC H13R HAL2 0.900000E-01 1.00800 0 + 14157 MEMB 54 POPC H13S HAL2 0.900000E-01 1.00800 0 + 14158 MEMB 54 POPC C214 CTL2 -0.180000 12.0110 0 + 14159 MEMB 54 POPC H14R HAL2 0.900000E-01 1.00800 0 + 14160 MEMB 54 POPC H14S HAL2 0.900000E-01 1.00800 0 + 14161 MEMB 54 POPC C215 CTL2 -0.180000 12.0110 0 + 14162 MEMB 54 POPC H15R HAL2 0.900000E-01 1.00800 0 + 14163 MEMB 54 POPC H15S HAL2 0.900000E-01 1.00800 0 + 14164 MEMB 54 POPC C216 CTL2 -0.180000 12.0110 0 + 14165 MEMB 54 POPC H16R HAL2 0.900000E-01 1.00800 0 + 14166 MEMB 54 POPC H16S HAL2 0.900000E-01 1.00800 0 + 14167 MEMB 54 POPC C217 CTL2 -0.180000 12.0110 0 + 14168 MEMB 54 POPC H17R HAL2 0.900000E-01 1.00800 0 + 14169 MEMB 54 POPC H17S HAL2 0.900000E-01 1.00800 0 + 14170 MEMB 54 POPC C218 CTL3 -0.270000 12.0110 0 + 14171 MEMB 54 POPC H18R HAL3 0.900000E-01 1.00800 0 + 14172 MEMB 54 POPC H18S HAL3 0.900000E-01 1.00800 0 + 14173 MEMB 54 POPC H18T HAL3 0.900000E-01 1.00800 0 + 14174 MEMB 54 POPC C33 CTL2 -0.180000 12.0110 0 + 14175 MEMB 54 POPC H3X HAL2 0.900000E-01 1.00800 0 + 14176 MEMB 54 POPC H3Y HAL2 0.900000E-01 1.00800 0 + 14177 MEMB 54 POPC C34 CTL2 -0.180000 12.0110 0 + 14178 MEMB 54 POPC H4X HAL2 0.900000E-01 1.00800 0 + 14179 MEMB 54 POPC H4Y HAL2 0.900000E-01 1.00800 0 + 14180 MEMB 54 POPC C35 CTL2 -0.180000 12.0110 0 + 14181 MEMB 54 POPC H5X HAL2 0.900000E-01 1.00800 0 + 14182 MEMB 54 POPC H5Y HAL2 0.900000E-01 1.00800 0 + 14183 MEMB 54 POPC C36 CTL2 -0.180000 12.0110 0 + 14184 MEMB 54 POPC H6X HAL2 0.900000E-01 1.00800 0 + 14185 MEMB 54 POPC H6Y HAL2 0.900000E-01 1.00800 0 + 14186 MEMB 54 POPC C37 CTL2 -0.180000 12.0110 0 + 14187 MEMB 54 POPC H7X HAL2 0.900000E-01 1.00800 0 + 14188 MEMB 54 POPC H7Y HAL2 0.900000E-01 1.00800 0 + 14189 MEMB 54 POPC C38 CTL2 -0.180000 12.0110 0 + 14190 MEMB 54 POPC H8X HAL2 0.900000E-01 1.00800 0 + 14191 MEMB 54 POPC H8Y HAL2 0.900000E-01 1.00800 0 + 14192 MEMB 54 POPC C39 CTL2 -0.180000 12.0110 0 + 14193 MEMB 54 POPC H9X HAL2 0.900000E-01 1.00800 0 + 14194 MEMB 54 POPC H9Y HAL2 0.900000E-01 1.00800 0 + 14195 MEMB 54 POPC C310 CTL2 -0.180000 12.0110 0 + 14196 MEMB 54 POPC H10X HAL2 0.900000E-01 1.00800 0 + 14197 MEMB 54 POPC H10Y HAL2 0.900000E-01 1.00800 0 + 14198 MEMB 54 POPC C311 CTL2 -0.180000 12.0110 0 + 14199 MEMB 54 POPC H11X HAL2 0.900000E-01 1.00800 0 + 14200 MEMB 54 POPC H11Y HAL2 0.900000E-01 1.00800 0 + 14201 MEMB 54 POPC C312 CTL2 -0.180000 12.0110 0 + 14202 MEMB 54 POPC H12X HAL2 0.900000E-01 1.00800 0 + 14203 MEMB 54 POPC H12Y HAL2 0.900000E-01 1.00800 0 + 14204 MEMB 54 POPC C313 CTL2 -0.180000 12.0110 0 + 14205 MEMB 54 POPC H13X HAL2 0.900000E-01 1.00800 0 + 14206 MEMB 54 POPC H13Y HAL2 0.900000E-01 1.00800 0 + 14207 MEMB 54 POPC C314 CTL2 -0.180000 12.0110 0 + 14208 MEMB 54 POPC H14X HAL2 0.900000E-01 1.00800 0 + 14209 MEMB 54 POPC H14Y HAL2 0.900000E-01 1.00800 0 + 14210 MEMB 54 POPC C315 CTL2 -0.180000 12.0110 0 + 14211 MEMB 54 POPC H15X HAL2 0.900000E-01 1.00800 0 + 14212 MEMB 54 POPC H15Y HAL2 0.900000E-01 1.00800 0 + 14213 MEMB 54 POPC C316 CTL3 -0.270000 12.0110 0 + 14214 MEMB 54 POPC H16X HAL3 0.900000E-01 1.00800 0 + 14215 MEMB 54 POPC H16Y HAL3 0.900000E-01 1.00800 0 + 14216 MEMB 54 POPC H16Z HAL3 0.900000E-01 1.00800 0 + 14217 MEMB 55 POPC N NTL -0.600000 14.0070 0 + 14218 MEMB 55 POPC C12 CTL2 -0.100000 12.0110 0 + 14219 MEMB 55 POPC H12A HL 0.250000 1.00800 0 + 14220 MEMB 55 POPC H12B HL 0.250000 1.00800 0 + 14221 MEMB 55 POPC C13 CTL5 -0.350000 12.0110 0 + 14222 MEMB 55 POPC H13A HL 0.250000 1.00800 0 + 14223 MEMB 55 POPC H13B HL 0.250000 1.00800 0 + 14224 MEMB 55 POPC H13C HL 0.250000 1.00800 0 + 14225 MEMB 55 POPC C14 CTL5 -0.350000 12.0110 0 + 14226 MEMB 55 POPC H14A HL 0.250000 1.00800 0 + 14227 MEMB 55 POPC H14B HL 0.250000 1.00800 0 + 14228 MEMB 55 POPC H14C HL 0.250000 1.00800 0 + 14229 MEMB 55 POPC C15 CTL5 -0.350000 12.0110 0 + 14230 MEMB 55 POPC H15A HL 0.250000 1.00800 0 + 14231 MEMB 55 POPC H15B HL 0.250000 1.00800 0 + 14232 MEMB 55 POPC H15C HL 0.250000 1.00800 0 + 14233 MEMB 55 POPC C11 CTL2 -0.800000E-01 12.0110 0 + 14234 MEMB 55 POPC H11A HAL2 0.900000E-01 1.00800 0 + 14235 MEMB 55 POPC H11B HAL2 0.900000E-01 1.00800 0 + 14236 MEMB 55 POPC P PL 1.50000 30.9740 0 + 14237 MEMB 55 POPC O13 O2L -0.780000 15.9994 0 + 14238 MEMB 55 POPC O14 O2L -0.780000 15.9994 0 + 14239 MEMB 55 POPC O12 OSLP -0.570000 15.9994 0 + 14240 MEMB 55 POPC O11 OSLP -0.570000 15.9994 0 + 14241 MEMB 55 POPC C1 CTL2 -0.800000E-01 12.0110 0 + 14242 MEMB 55 POPC HA HAL2 0.900000E-01 1.00800 0 + 14243 MEMB 55 POPC HB HAL2 0.900000E-01 1.00800 0 + 14244 MEMB 55 POPC C2 CTL1 0.170000 12.0110 0 + 14245 MEMB 55 POPC HS HAL1 0.900000E-01 1.00800 0 + 14246 MEMB 55 POPC O21 OSL -0.490000 15.9994 0 + 14247 MEMB 55 POPC C21 CL 0.900000 12.0110 0 + 14248 MEMB 55 POPC O22 OBL -0.630000 15.9994 0 + 14249 MEMB 55 POPC C22 CTL2 -0.220000 12.0110 0 + 14250 MEMB 55 POPC H2R HAL2 0.900000E-01 1.00800 0 + 14251 MEMB 55 POPC H2S HAL2 0.900000E-01 1.00800 0 + 14252 MEMB 55 POPC C3 CTL2 0.800000E-01 12.0110 0 + 14253 MEMB 55 POPC HX HAL2 0.900000E-01 1.00800 0 + 14254 MEMB 55 POPC HY HAL2 0.900000E-01 1.00800 0 + 14255 MEMB 55 POPC O31 OSL -0.490000 15.9994 0 + 14256 MEMB 55 POPC C31 CL 0.900000 12.0110 0 + 14257 MEMB 55 POPC O32 OBL -0.630000 15.9994 0 + 14258 MEMB 55 POPC C32 CTL2 -0.220000 12.0110 0 + 14259 MEMB 55 POPC H2X HAL2 0.900000E-01 1.00800 0 + 14260 MEMB 55 POPC H2Y HAL2 0.900000E-01 1.00800 0 + 14261 MEMB 55 POPC C23 CTL2 -0.180000 12.0110 0 + 14262 MEMB 55 POPC H3R HAL2 0.900000E-01 1.00800 0 + 14263 MEMB 55 POPC H3S HAL2 0.900000E-01 1.00800 0 + 14264 MEMB 55 POPC C24 CTL2 -0.180000 12.0110 0 + 14265 MEMB 55 POPC H4R HAL2 0.900000E-01 1.00800 0 + 14266 MEMB 55 POPC H4S HAL2 0.900000E-01 1.00800 0 + 14267 MEMB 55 POPC C25 CTL2 -0.180000 12.0110 0 + 14268 MEMB 55 POPC H5R HAL2 0.900000E-01 1.00800 0 + 14269 MEMB 55 POPC H5S HAL2 0.900000E-01 1.00800 0 + 14270 MEMB 55 POPC C26 CTL2 -0.180000 12.0110 0 + 14271 MEMB 55 POPC H6R HAL2 0.900000E-01 1.00800 0 + 14272 MEMB 55 POPC H6S HAL2 0.900000E-01 1.00800 0 + 14273 MEMB 55 POPC C27 CTL2 -0.180000 12.0110 0 + 14274 MEMB 55 POPC H7R HAL2 0.900000E-01 1.00800 0 + 14275 MEMB 55 POPC H7S HAL2 0.900000E-01 1.00800 0 + 14276 MEMB 55 POPC C28 CTL2 -0.180000 12.0110 0 + 14277 MEMB 55 POPC H8R HAL2 0.900000E-01 1.00800 0 + 14278 MEMB 55 POPC H8S HAL2 0.900000E-01 1.00800 0 + 14279 MEMB 55 POPC C29 CEL1 -0.150000 12.0110 0 + 14280 MEMB 55 POPC H91 HEL1 0.150000 1.00800 0 + 14281 MEMB 55 POPC C210 CEL1 -0.150000 12.0110 0 + 14282 MEMB 55 POPC H101 HEL1 0.150000 1.00800 0 + 14283 MEMB 55 POPC C211 CTL2 -0.180000 12.0110 0 + 14284 MEMB 55 POPC H11R HAL2 0.900000E-01 1.00800 0 + 14285 MEMB 55 POPC H11S HAL2 0.900000E-01 1.00800 0 + 14286 MEMB 55 POPC C212 CTL2 -0.180000 12.0110 0 + 14287 MEMB 55 POPC H12R HAL2 0.900000E-01 1.00800 0 + 14288 MEMB 55 POPC H12S HAL2 0.900000E-01 1.00800 0 + 14289 MEMB 55 POPC C213 CTL2 -0.180000 12.0110 0 + 14290 MEMB 55 POPC H13R HAL2 0.900000E-01 1.00800 0 + 14291 MEMB 55 POPC H13S HAL2 0.900000E-01 1.00800 0 + 14292 MEMB 55 POPC C214 CTL2 -0.180000 12.0110 0 + 14293 MEMB 55 POPC H14R HAL2 0.900000E-01 1.00800 0 + 14294 MEMB 55 POPC H14S HAL2 0.900000E-01 1.00800 0 + 14295 MEMB 55 POPC C215 CTL2 -0.180000 12.0110 0 + 14296 MEMB 55 POPC H15R HAL2 0.900000E-01 1.00800 0 + 14297 MEMB 55 POPC H15S HAL2 0.900000E-01 1.00800 0 + 14298 MEMB 55 POPC C216 CTL2 -0.180000 12.0110 0 + 14299 MEMB 55 POPC H16R HAL2 0.900000E-01 1.00800 0 + 14300 MEMB 55 POPC H16S HAL2 0.900000E-01 1.00800 0 + 14301 MEMB 55 POPC C217 CTL2 -0.180000 12.0110 0 + 14302 MEMB 55 POPC H17R HAL2 0.900000E-01 1.00800 0 + 14303 MEMB 55 POPC H17S HAL2 0.900000E-01 1.00800 0 + 14304 MEMB 55 POPC C218 CTL3 -0.270000 12.0110 0 + 14305 MEMB 55 POPC H18R HAL3 0.900000E-01 1.00800 0 + 14306 MEMB 55 POPC H18S HAL3 0.900000E-01 1.00800 0 + 14307 MEMB 55 POPC H18T HAL3 0.900000E-01 1.00800 0 + 14308 MEMB 55 POPC C33 CTL2 -0.180000 12.0110 0 + 14309 MEMB 55 POPC H3X HAL2 0.900000E-01 1.00800 0 + 14310 MEMB 55 POPC H3Y HAL2 0.900000E-01 1.00800 0 + 14311 MEMB 55 POPC C34 CTL2 -0.180000 12.0110 0 + 14312 MEMB 55 POPC H4X HAL2 0.900000E-01 1.00800 0 + 14313 MEMB 55 POPC H4Y HAL2 0.900000E-01 1.00800 0 + 14314 MEMB 55 POPC C35 CTL2 -0.180000 12.0110 0 + 14315 MEMB 55 POPC H5X HAL2 0.900000E-01 1.00800 0 + 14316 MEMB 55 POPC H5Y HAL2 0.900000E-01 1.00800 0 + 14317 MEMB 55 POPC C36 CTL2 -0.180000 12.0110 0 + 14318 MEMB 55 POPC H6X HAL2 0.900000E-01 1.00800 0 + 14319 MEMB 55 POPC H6Y HAL2 0.900000E-01 1.00800 0 + 14320 MEMB 55 POPC C37 CTL2 -0.180000 12.0110 0 + 14321 MEMB 55 POPC H7X HAL2 0.900000E-01 1.00800 0 + 14322 MEMB 55 POPC H7Y HAL2 0.900000E-01 1.00800 0 + 14323 MEMB 55 POPC C38 CTL2 -0.180000 12.0110 0 + 14324 MEMB 55 POPC H8X HAL2 0.900000E-01 1.00800 0 + 14325 MEMB 55 POPC H8Y HAL2 0.900000E-01 1.00800 0 + 14326 MEMB 55 POPC C39 CTL2 -0.180000 12.0110 0 + 14327 MEMB 55 POPC H9X HAL2 0.900000E-01 1.00800 0 + 14328 MEMB 55 POPC H9Y HAL2 0.900000E-01 1.00800 0 + 14329 MEMB 55 POPC C310 CTL2 -0.180000 12.0110 0 + 14330 MEMB 55 POPC H10X HAL2 0.900000E-01 1.00800 0 + 14331 MEMB 55 POPC H10Y HAL2 0.900000E-01 1.00800 0 + 14332 MEMB 55 POPC C311 CTL2 -0.180000 12.0110 0 + 14333 MEMB 55 POPC H11X HAL2 0.900000E-01 1.00800 0 + 14334 MEMB 55 POPC H11Y HAL2 0.900000E-01 1.00800 0 + 14335 MEMB 55 POPC C312 CTL2 -0.180000 12.0110 0 + 14336 MEMB 55 POPC H12X HAL2 0.900000E-01 1.00800 0 + 14337 MEMB 55 POPC H12Y HAL2 0.900000E-01 1.00800 0 + 14338 MEMB 55 POPC C313 CTL2 -0.180000 12.0110 0 + 14339 MEMB 55 POPC H13X HAL2 0.900000E-01 1.00800 0 + 14340 MEMB 55 POPC H13Y HAL2 0.900000E-01 1.00800 0 + 14341 MEMB 55 POPC C314 CTL2 -0.180000 12.0110 0 + 14342 MEMB 55 POPC H14X HAL2 0.900000E-01 1.00800 0 + 14343 MEMB 55 POPC H14Y HAL2 0.900000E-01 1.00800 0 + 14344 MEMB 55 POPC C315 CTL2 -0.180000 12.0110 0 + 14345 MEMB 55 POPC H15X HAL2 0.900000E-01 1.00800 0 + 14346 MEMB 55 POPC H15Y HAL2 0.900000E-01 1.00800 0 + 14347 MEMB 55 POPC C316 CTL3 -0.270000 12.0110 0 + 14348 MEMB 55 POPC H16X HAL3 0.900000E-01 1.00800 0 + 14349 MEMB 55 POPC H16Y HAL3 0.900000E-01 1.00800 0 + 14350 MEMB 55 POPC H16Z HAL3 0.900000E-01 1.00800 0 + 14351 MEMB 56 POPC N NTL -0.600000 14.0070 0 + 14352 MEMB 56 POPC C12 CTL2 -0.100000 12.0110 0 + 14353 MEMB 56 POPC H12A HL 0.250000 1.00800 0 + 14354 MEMB 56 POPC H12B HL 0.250000 1.00800 0 + 14355 MEMB 56 POPC C13 CTL5 -0.350000 12.0110 0 + 14356 MEMB 56 POPC H13A HL 0.250000 1.00800 0 + 14357 MEMB 56 POPC H13B HL 0.250000 1.00800 0 + 14358 MEMB 56 POPC H13C HL 0.250000 1.00800 0 + 14359 MEMB 56 POPC C14 CTL5 -0.350000 12.0110 0 + 14360 MEMB 56 POPC H14A HL 0.250000 1.00800 0 + 14361 MEMB 56 POPC H14B HL 0.250000 1.00800 0 + 14362 MEMB 56 POPC H14C HL 0.250000 1.00800 0 + 14363 MEMB 56 POPC C15 CTL5 -0.350000 12.0110 0 + 14364 MEMB 56 POPC H15A HL 0.250000 1.00800 0 + 14365 MEMB 56 POPC H15B HL 0.250000 1.00800 0 + 14366 MEMB 56 POPC H15C HL 0.250000 1.00800 0 + 14367 MEMB 56 POPC C11 CTL2 -0.800000E-01 12.0110 0 + 14368 MEMB 56 POPC H11A HAL2 0.900000E-01 1.00800 0 + 14369 MEMB 56 POPC H11B HAL2 0.900000E-01 1.00800 0 + 14370 MEMB 56 POPC P PL 1.50000 30.9740 0 + 14371 MEMB 56 POPC O13 O2L -0.780000 15.9994 0 + 14372 MEMB 56 POPC O14 O2L -0.780000 15.9994 0 + 14373 MEMB 56 POPC O12 OSLP -0.570000 15.9994 0 + 14374 MEMB 56 POPC O11 OSLP -0.570000 15.9994 0 + 14375 MEMB 56 POPC C1 CTL2 -0.800000E-01 12.0110 0 + 14376 MEMB 56 POPC HA HAL2 0.900000E-01 1.00800 0 + 14377 MEMB 56 POPC HB HAL2 0.900000E-01 1.00800 0 + 14378 MEMB 56 POPC C2 CTL1 0.170000 12.0110 0 + 14379 MEMB 56 POPC HS HAL1 0.900000E-01 1.00800 0 + 14380 MEMB 56 POPC O21 OSL -0.490000 15.9994 0 + 14381 MEMB 56 POPC C21 CL 0.900000 12.0110 0 + 14382 MEMB 56 POPC O22 OBL -0.630000 15.9994 0 + 14383 MEMB 56 POPC C22 CTL2 -0.220000 12.0110 0 + 14384 MEMB 56 POPC H2R HAL2 0.900000E-01 1.00800 0 + 14385 MEMB 56 POPC H2S HAL2 0.900000E-01 1.00800 0 + 14386 MEMB 56 POPC C3 CTL2 0.800000E-01 12.0110 0 + 14387 MEMB 56 POPC HX HAL2 0.900000E-01 1.00800 0 + 14388 MEMB 56 POPC HY HAL2 0.900000E-01 1.00800 0 + 14389 MEMB 56 POPC O31 OSL -0.490000 15.9994 0 + 14390 MEMB 56 POPC C31 CL 0.900000 12.0110 0 + 14391 MEMB 56 POPC O32 OBL -0.630000 15.9994 0 + 14392 MEMB 56 POPC C32 CTL2 -0.220000 12.0110 0 + 14393 MEMB 56 POPC H2X HAL2 0.900000E-01 1.00800 0 + 14394 MEMB 56 POPC H2Y HAL2 0.900000E-01 1.00800 0 + 14395 MEMB 56 POPC C23 CTL2 -0.180000 12.0110 0 + 14396 MEMB 56 POPC H3R HAL2 0.900000E-01 1.00800 0 + 14397 MEMB 56 POPC H3S HAL2 0.900000E-01 1.00800 0 + 14398 MEMB 56 POPC C24 CTL2 -0.180000 12.0110 0 + 14399 MEMB 56 POPC H4R HAL2 0.900000E-01 1.00800 0 + 14400 MEMB 56 POPC H4S HAL2 0.900000E-01 1.00800 0 + 14401 MEMB 56 POPC C25 CTL2 -0.180000 12.0110 0 + 14402 MEMB 56 POPC H5R HAL2 0.900000E-01 1.00800 0 + 14403 MEMB 56 POPC H5S HAL2 0.900000E-01 1.00800 0 + 14404 MEMB 56 POPC C26 CTL2 -0.180000 12.0110 0 + 14405 MEMB 56 POPC H6R HAL2 0.900000E-01 1.00800 0 + 14406 MEMB 56 POPC H6S HAL2 0.900000E-01 1.00800 0 + 14407 MEMB 56 POPC C27 CTL2 -0.180000 12.0110 0 + 14408 MEMB 56 POPC H7R HAL2 0.900000E-01 1.00800 0 + 14409 MEMB 56 POPC H7S HAL2 0.900000E-01 1.00800 0 + 14410 MEMB 56 POPC C28 CTL2 -0.180000 12.0110 0 + 14411 MEMB 56 POPC H8R HAL2 0.900000E-01 1.00800 0 + 14412 MEMB 56 POPC H8S HAL2 0.900000E-01 1.00800 0 + 14413 MEMB 56 POPC C29 CEL1 -0.150000 12.0110 0 + 14414 MEMB 56 POPC H91 HEL1 0.150000 1.00800 0 + 14415 MEMB 56 POPC C210 CEL1 -0.150000 12.0110 0 + 14416 MEMB 56 POPC H101 HEL1 0.150000 1.00800 0 + 14417 MEMB 56 POPC C211 CTL2 -0.180000 12.0110 0 + 14418 MEMB 56 POPC H11R HAL2 0.900000E-01 1.00800 0 + 14419 MEMB 56 POPC H11S HAL2 0.900000E-01 1.00800 0 + 14420 MEMB 56 POPC C212 CTL2 -0.180000 12.0110 0 + 14421 MEMB 56 POPC H12R HAL2 0.900000E-01 1.00800 0 + 14422 MEMB 56 POPC H12S HAL2 0.900000E-01 1.00800 0 + 14423 MEMB 56 POPC C213 CTL2 -0.180000 12.0110 0 + 14424 MEMB 56 POPC H13R HAL2 0.900000E-01 1.00800 0 + 14425 MEMB 56 POPC H13S HAL2 0.900000E-01 1.00800 0 + 14426 MEMB 56 POPC C214 CTL2 -0.180000 12.0110 0 + 14427 MEMB 56 POPC H14R HAL2 0.900000E-01 1.00800 0 + 14428 MEMB 56 POPC H14S HAL2 0.900000E-01 1.00800 0 + 14429 MEMB 56 POPC C215 CTL2 -0.180000 12.0110 0 + 14430 MEMB 56 POPC H15R HAL2 0.900000E-01 1.00800 0 + 14431 MEMB 56 POPC H15S HAL2 0.900000E-01 1.00800 0 + 14432 MEMB 56 POPC C216 CTL2 -0.180000 12.0110 0 + 14433 MEMB 56 POPC H16R HAL2 0.900000E-01 1.00800 0 + 14434 MEMB 56 POPC H16S HAL2 0.900000E-01 1.00800 0 + 14435 MEMB 56 POPC C217 CTL2 -0.180000 12.0110 0 + 14436 MEMB 56 POPC H17R HAL2 0.900000E-01 1.00800 0 + 14437 MEMB 56 POPC H17S HAL2 0.900000E-01 1.00800 0 + 14438 MEMB 56 POPC C218 CTL3 -0.270000 12.0110 0 + 14439 MEMB 56 POPC H18R HAL3 0.900000E-01 1.00800 0 + 14440 MEMB 56 POPC H18S HAL3 0.900000E-01 1.00800 0 + 14441 MEMB 56 POPC H18T HAL3 0.900000E-01 1.00800 0 + 14442 MEMB 56 POPC C33 CTL2 -0.180000 12.0110 0 + 14443 MEMB 56 POPC H3X HAL2 0.900000E-01 1.00800 0 + 14444 MEMB 56 POPC H3Y HAL2 0.900000E-01 1.00800 0 + 14445 MEMB 56 POPC C34 CTL2 -0.180000 12.0110 0 + 14446 MEMB 56 POPC H4X HAL2 0.900000E-01 1.00800 0 + 14447 MEMB 56 POPC H4Y HAL2 0.900000E-01 1.00800 0 + 14448 MEMB 56 POPC C35 CTL2 -0.180000 12.0110 0 + 14449 MEMB 56 POPC H5X HAL2 0.900000E-01 1.00800 0 + 14450 MEMB 56 POPC H5Y HAL2 0.900000E-01 1.00800 0 + 14451 MEMB 56 POPC C36 CTL2 -0.180000 12.0110 0 + 14452 MEMB 56 POPC H6X HAL2 0.900000E-01 1.00800 0 + 14453 MEMB 56 POPC H6Y HAL2 0.900000E-01 1.00800 0 + 14454 MEMB 56 POPC C37 CTL2 -0.180000 12.0110 0 + 14455 MEMB 56 POPC H7X HAL2 0.900000E-01 1.00800 0 + 14456 MEMB 56 POPC H7Y HAL2 0.900000E-01 1.00800 0 + 14457 MEMB 56 POPC C38 CTL2 -0.180000 12.0110 0 + 14458 MEMB 56 POPC H8X HAL2 0.900000E-01 1.00800 0 + 14459 MEMB 56 POPC H8Y HAL2 0.900000E-01 1.00800 0 + 14460 MEMB 56 POPC C39 CTL2 -0.180000 12.0110 0 + 14461 MEMB 56 POPC H9X HAL2 0.900000E-01 1.00800 0 + 14462 MEMB 56 POPC H9Y HAL2 0.900000E-01 1.00800 0 + 14463 MEMB 56 POPC C310 CTL2 -0.180000 12.0110 0 + 14464 MEMB 56 POPC H10X HAL2 0.900000E-01 1.00800 0 + 14465 MEMB 56 POPC H10Y HAL2 0.900000E-01 1.00800 0 + 14466 MEMB 56 POPC C311 CTL2 -0.180000 12.0110 0 + 14467 MEMB 56 POPC H11X HAL2 0.900000E-01 1.00800 0 + 14468 MEMB 56 POPC H11Y HAL2 0.900000E-01 1.00800 0 + 14469 MEMB 56 POPC C312 CTL2 -0.180000 12.0110 0 + 14470 MEMB 56 POPC H12X HAL2 0.900000E-01 1.00800 0 + 14471 MEMB 56 POPC H12Y HAL2 0.900000E-01 1.00800 0 + 14472 MEMB 56 POPC C313 CTL2 -0.180000 12.0110 0 + 14473 MEMB 56 POPC H13X HAL2 0.900000E-01 1.00800 0 + 14474 MEMB 56 POPC H13Y HAL2 0.900000E-01 1.00800 0 + 14475 MEMB 56 POPC C314 CTL2 -0.180000 12.0110 0 + 14476 MEMB 56 POPC H14X HAL2 0.900000E-01 1.00800 0 + 14477 MEMB 56 POPC H14Y HAL2 0.900000E-01 1.00800 0 + 14478 MEMB 56 POPC C315 CTL2 -0.180000 12.0110 0 + 14479 MEMB 56 POPC H15X HAL2 0.900000E-01 1.00800 0 + 14480 MEMB 56 POPC H15Y HAL2 0.900000E-01 1.00800 0 + 14481 MEMB 56 POPC C316 CTL3 -0.270000 12.0110 0 + 14482 MEMB 56 POPC H16X HAL3 0.900000E-01 1.00800 0 + 14483 MEMB 56 POPC H16Y HAL3 0.900000E-01 1.00800 0 + 14484 MEMB 56 POPC H16Z HAL3 0.900000E-01 1.00800 0 + 14485 MEMB 57 POPC N NTL -0.600000 14.0070 0 + 14486 MEMB 57 POPC C12 CTL2 -0.100000 12.0110 0 + 14487 MEMB 57 POPC H12A HL 0.250000 1.00800 0 + 14488 MEMB 57 POPC H12B HL 0.250000 1.00800 0 + 14489 MEMB 57 POPC C13 CTL5 -0.350000 12.0110 0 + 14490 MEMB 57 POPC H13A HL 0.250000 1.00800 0 + 14491 MEMB 57 POPC H13B HL 0.250000 1.00800 0 + 14492 MEMB 57 POPC H13C HL 0.250000 1.00800 0 + 14493 MEMB 57 POPC C14 CTL5 -0.350000 12.0110 0 + 14494 MEMB 57 POPC H14A HL 0.250000 1.00800 0 + 14495 MEMB 57 POPC H14B HL 0.250000 1.00800 0 + 14496 MEMB 57 POPC H14C HL 0.250000 1.00800 0 + 14497 MEMB 57 POPC C15 CTL5 -0.350000 12.0110 0 + 14498 MEMB 57 POPC H15A HL 0.250000 1.00800 0 + 14499 MEMB 57 POPC H15B HL 0.250000 1.00800 0 + 14500 MEMB 57 POPC H15C HL 0.250000 1.00800 0 + 14501 MEMB 57 POPC C11 CTL2 -0.800000E-01 12.0110 0 + 14502 MEMB 57 POPC H11A HAL2 0.900000E-01 1.00800 0 + 14503 MEMB 57 POPC H11B HAL2 0.900000E-01 1.00800 0 + 14504 MEMB 57 POPC P PL 1.50000 30.9740 0 + 14505 MEMB 57 POPC O13 O2L -0.780000 15.9994 0 + 14506 MEMB 57 POPC O14 O2L -0.780000 15.9994 0 + 14507 MEMB 57 POPC O12 OSLP -0.570000 15.9994 0 + 14508 MEMB 57 POPC O11 OSLP -0.570000 15.9994 0 + 14509 MEMB 57 POPC C1 CTL2 -0.800000E-01 12.0110 0 + 14510 MEMB 57 POPC HA HAL2 0.900000E-01 1.00800 0 + 14511 MEMB 57 POPC HB HAL2 0.900000E-01 1.00800 0 + 14512 MEMB 57 POPC C2 CTL1 0.170000 12.0110 0 + 14513 MEMB 57 POPC HS HAL1 0.900000E-01 1.00800 0 + 14514 MEMB 57 POPC O21 OSL -0.490000 15.9994 0 + 14515 MEMB 57 POPC C21 CL 0.900000 12.0110 0 + 14516 MEMB 57 POPC O22 OBL -0.630000 15.9994 0 + 14517 MEMB 57 POPC C22 CTL2 -0.220000 12.0110 0 + 14518 MEMB 57 POPC H2R HAL2 0.900000E-01 1.00800 0 + 14519 MEMB 57 POPC H2S HAL2 0.900000E-01 1.00800 0 + 14520 MEMB 57 POPC C3 CTL2 0.800000E-01 12.0110 0 + 14521 MEMB 57 POPC HX HAL2 0.900000E-01 1.00800 0 + 14522 MEMB 57 POPC HY HAL2 0.900000E-01 1.00800 0 + 14523 MEMB 57 POPC O31 OSL -0.490000 15.9994 0 + 14524 MEMB 57 POPC C31 CL 0.900000 12.0110 0 + 14525 MEMB 57 POPC O32 OBL -0.630000 15.9994 0 + 14526 MEMB 57 POPC C32 CTL2 -0.220000 12.0110 0 + 14527 MEMB 57 POPC H2X HAL2 0.900000E-01 1.00800 0 + 14528 MEMB 57 POPC H2Y HAL2 0.900000E-01 1.00800 0 + 14529 MEMB 57 POPC C23 CTL2 -0.180000 12.0110 0 + 14530 MEMB 57 POPC H3R HAL2 0.900000E-01 1.00800 0 + 14531 MEMB 57 POPC H3S HAL2 0.900000E-01 1.00800 0 + 14532 MEMB 57 POPC C24 CTL2 -0.180000 12.0110 0 + 14533 MEMB 57 POPC H4R HAL2 0.900000E-01 1.00800 0 + 14534 MEMB 57 POPC H4S HAL2 0.900000E-01 1.00800 0 + 14535 MEMB 57 POPC C25 CTL2 -0.180000 12.0110 0 + 14536 MEMB 57 POPC H5R HAL2 0.900000E-01 1.00800 0 + 14537 MEMB 57 POPC H5S HAL2 0.900000E-01 1.00800 0 + 14538 MEMB 57 POPC C26 CTL2 -0.180000 12.0110 0 + 14539 MEMB 57 POPC H6R HAL2 0.900000E-01 1.00800 0 + 14540 MEMB 57 POPC H6S HAL2 0.900000E-01 1.00800 0 + 14541 MEMB 57 POPC C27 CTL2 -0.180000 12.0110 0 + 14542 MEMB 57 POPC H7R HAL2 0.900000E-01 1.00800 0 + 14543 MEMB 57 POPC H7S HAL2 0.900000E-01 1.00800 0 + 14544 MEMB 57 POPC C28 CTL2 -0.180000 12.0110 0 + 14545 MEMB 57 POPC H8R HAL2 0.900000E-01 1.00800 0 + 14546 MEMB 57 POPC H8S HAL2 0.900000E-01 1.00800 0 + 14547 MEMB 57 POPC C29 CEL1 -0.150000 12.0110 0 + 14548 MEMB 57 POPC H91 HEL1 0.150000 1.00800 0 + 14549 MEMB 57 POPC C210 CEL1 -0.150000 12.0110 0 + 14550 MEMB 57 POPC H101 HEL1 0.150000 1.00800 0 + 14551 MEMB 57 POPC C211 CTL2 -0.180000 12.0110 0 + 14552 MEMB 57 POPC H11R HAL2 0.900000E-01 1.00800 0 + 14553 MEMB 57 POPC H11S HAL2 0.900000E-01 1.00800 0 + 14554 MEMB 57 POPC C212 CTL2 -0.180000 12.0110 0 + 14555 MEMB 57 POPC H12R HAL2 0.900000E-01 1.00800 0 + 14556 MEMB 57 POPC H12S HAL2 0.900000E-01 1.00800 0 + 14557 MEMB 57 POPC C213 CTL2 -0.180000 12.0110 0 + 14558 MEMB 57 POPC H13R HAL2 0.900000E-01 1.00800 0 + 14559 MEMB 57 POPC H13S HAL2 0.900000E-01 1.00800 0 + 14560 MEMB 57 POPC C214 CTL2 -0.180000 12.0110 0 + 14561 MEMB 57 POPC H14R HAL2 0.900000E-01 1.00800 0 + 14562 MEMB 57 POPC H14S HAL2 0.900000E-01 1.00800 0 + 14563 MEMB 57 POPC C215 CTL2 -0.180000 12.0110 0 + 14564 MEMB 57 POPC H15R HAL2 0.900000E-01 1.00800 0 + 14565 MEMB 57 POPC H15S HAL2 0.900000E-01 1.00800 0 + 14566 MEMB 57 POPC C216 CTL2 -0.180000 12.0110 0 + 14567 MEMB 57 POPC H16R HAL2 0.900000E-01 1.00800 0 + 14568 MEMB 57 POPC H16S HAL2 0.900000E-01 1.00800 0 + 14569 MEMB 57 POPC C217 CTL2 -0.180000 12.0110 0 + 14570 MEMB 57 POPC H17R HAL2 0.900000E-01 1.00800 0 + 14571 MEMB 57 POPC H17S HAL2 0.900000E-01 1.00800 0 + 14572 MEMB 57 POPC C218 CTL3 -0.270000 12.0110 0 + 14573 MEMB 57 POPC H18R HAL3 0.900000E-01 1.00800 0 + 14574 MEMB 57 POPC H18S HAL3 0.900000E-01 1.00800 0 + 14575 MEMB 57 POPC H18T HAL3 0.900000E-01 1.00800 0 + 14576 MEMB 57 POPC C33 CTL2 -0.180000 12.0110 0 + 14577 MEMB 57 POPC H3X HAL2 0.900000E-01 1.00800 0 + 14578 MEMB 57 POPC H3Y HAL2 0.900000E-01 1.00800 0 + 14579 MEMB 57 POPC C34 CTL2 -0.180000 12.0110 0 + 14580 MEMB 57 POPC H4X HAL2 0.900000E-01 1.00800 0 + 14581 MEMB 57 POPC H4Y HAL2 0.900000E-01 1.00800 0 + 14582 MEMB 57 POPC C35 CTL2 -0.180000 12.0110 0 + 14583 MEMB 57 POPC H5X HAL2 0.900000E-01 1.00800 0 + 14584 MEMB 57 POPC H5Y HAL2 0.900000E-01 1.00800 0 + 14585 MEMB 57 POPC C36 CTL2 -0.180000 12.0110 0 + 14586 MEMB 57 POPC H6X HAL2 0.900000E-01 1.00800 0 + 14587 MEMB 57 POPC H6Y HAL2 0.900000E-01 1.00800 0 + 14588 MEMB 57 POPC C37 CTL2 -0.180000 12.0110 0 + 14589 MEMB 57 POPC H7X HAL2 0.900000E-01 1.00800 0 + 14590 MEMB 57 POPC H7Y HAL2 0.900000E-01 1.00800 0 + 14591 MEMB 57 POPC C38 CTL2 -0.180000 12.0110 0 + 14592 MEMB 57 POPC H8X HAL2 0.900000E-01 1.00800 0 + 14593 MEMB 57 POPC H8Y HAL2 0.900000E-01 1.00800 0 + 14594 MEMB 57 POPC C39 CTL2 -0.180000 12.0110 0 + 14595 MEMB 57 POPC H9X HAL2 0.900000E-01 1.00800 0 + 14596 MEMB 57 POPC H9Y HAL2 0.900000E-01 1.00800 0 + 14597 MEMB 57 POPC C310 CTL2 -0.180000 12.0110 0 + 14598 MEMB 57 POPC H10X HAL2 0.900000E-01 1.00800 0 + 14599 MEMB 57 POPC H10Y HAL2 0.900000E-01 1.00800 0 + 14600 MEMB 57 POPC C311 CTL2 -0.180000 12.0110 0 + 14601 MEMB 57 POPC H11X HAL2 0.900000E-01 1.00800 0 + 14602 MEMB 57 POPC H11Y HAL2 0.900000E-01 1.00800 0 + 14603 MEMB 57 POPC C312 CTL2 -0.180000 12.0110 0 + 14604 MEMB 57 POPC H12X HAL2 0.900000E-01 1.00800 0 + 14605 MEMB 57 POPC H12Y HAL2 0.900000E-01 1.00800 0 + 14606 MEMB 57 POPC C313 CTL2 -0.180000 12.0110 0 + 14607 MEMB 57 POPC H13X HAL2 0.900000E-01 1.00800 0 + 14608 MEMB 57 POPC H13Y HAL2 0.900000E-01 1.00800 0 + 14609 MEMB 57 POPC C314 CTL2 -0.180000 12.0110 0 + 14610 MEMB 57 POPC H14X HAL2 0.900000E-01 1.00800 0 + 14611 MEMB 57 POPC H14Y HAL2 0.900000E-01 1.00800 0 + 14612 MEMB 57 POPC C315 CTL2 -0.180000 12.0110 0 + 14613 MEMB 57 POPC H15X HAL2 0.900000E-01 1.00800 0 + 14614 MEMB 57 POPC H15Y HAL2 0.900000E-01 1.00800 0 + 14615 MEMB 57 POPC C316 CTL3 -0.270000 12.0110 0 + 14616 MEMB 57 POPC H16X HAL3 0.900000E-01 1.00800 0 + 14617 MEMB 57 POPC H16Y HAL3 0.900000E-01 1.00800 0 + 14618 MEMB 57 POPC H16Z HAL3 0.900000E-01 1.00800 0 + 14619 MEMB 58 POPC N NTL -0.600000 14.0070 0 + 14620 MEMB 58 POPC C12 CTL2 -0.100000 12.0110 0 + 14621 MEMB 58 POPC H12A HL 0.250000 1.00800 0 + 14622 MEMB 58 POPC H12B HL 0.250000 1.00800 0 + 14623 MEMB 58 POPC C13 CTL5 -0.350000 12.0110 0 + 14624 MEMB 58 POPC H13A HL 0.250000 1.00800 0 + 14625 MEMB 58 POPC H13B HL 0.250000 1.00800 0 + 14626 MEMB 58 POPC H13C HL 0.250000 1.00800 0 + 14627 MEMB 58 POPC C14 CTL5 -0.350000 12.0110 0 + 14628 MEMB 58 POPC H14A HL 0.250000 1.00800 0 + 14629 MEMB 58 POPC H14B HL 0.250000 1.00800 0 + 14630 MEMB 58 POPC H14C HL 0.250000 1.00800 0 + 14631 MEMB 58 POPC C15 CTL5 -0.350000 12.0110 0 + 14632 MEMB 58 POPC H15A HL 0.250000 1.00800 0 + 14633 MEMB 58 POPC H15B HL 0.250000 1.00800 0 + 14634 MEMB 58 POPC H15C HL 0.250000 1.00800 0 + 14635 MEMB 58 POPC C11 CTL2 -0.800000E-01 12.0110 0 + 14636 MEMB 58 POPC H11A HAL2 0.900000E-01 1.00800 0 + 14637 MEMB 58 POPC H11B HAL2 0.900000E-01 1.00800 0 + 14638 MEMB 58 POPC P PL 1.50000 30.9740 0 + 14639 MEMB 58 POPC O13 O2L -0.780000 15.9994 0 + 14640 MEMB 58 POPC O14 O2L -0.780000 15.9994 0 + 14641 MEMB 58 POPC O12 OSLP -0.570000 15.9994 0 + 14642 MEMB 58 POPC O11 OSLP -0.570000 15.9994 0 + 14643 MEMB 58 POPC C1 CTL2 -0.800000E-01 12.0110 0 + 14644 MEMB 58 POPC HA HAL2 0.900000E-01 1.00800 0 + 14645 MEMB 58 POPC HB HAL2 0.900000E-01 1.00800 0 + 14646 MEMB 58 POPC C2 CTL1 0.170000 12.0110 0 + 14647 MEMB 58 POPC HS HAL1 0.900000E-01 1.00800 0 + 14648 MEMB 58 POPC O21 OSL -0.490000 15.9994 0 + 14649 MEMB 58 POPC C21 CL 0.900000 12.0110 0 + 14650 MEMB 58 POPC O22 OBL -0.630000 15.9994 0 + 14651 MEMB 58 POPC C22 CTL2 -0.220000 12.0110 0 + 14652 MEMB 58 POPC H2R HAL2 0.900000E-01 1.00800 0 + 14653 MEMB 58 POPC H2S HAL2 0.900000E-01 1.00800 0 + 14654 MEMB 58 POPC C3 CTL2 0.800000E-01 12.0110 0 + 14655 MEMB 58 POPC HX HAL2 0.900000E-01 1.00800 0 + 14656 MEMB 58 POPC HY HAL2 0.900000E-01 1.00800 0 + 14657 MEMB 58 POPC O31 OSL -0.490000 15.9994 0 + 14658 MEMB 58 POPC C31 CL 0.900000 12.0110 0 + 14659 MEMB 58 POPC O32 OBL -0.630000 15.9994 0 + 14660 MEMB 58 POPC C32 CTL2 -0.220000 12.0110 0 + 14661 MEMB 58 POPC H2X HAL2 0.900000E-01 1.00800 0 + 14662 MEMB 58 POPC H2Y HAL2 0.900000E-01 1.00800 0 + 14663 MEMB 58 POPC C23 CTL2 -0.180000 12.0110 0 + 14664 MEMB 58 POPC H3R HAL2 0.900000E-01 1.00800 0 + 14665 MEMB 58 POPC H3S HAL2 0.900000E-01 1.00800 0 + 14666 MEMB 58 POPC C24 CTL2 -0.180000 12.0110 0 + 14667 MEMB 58 POPC H4R HAL2 0.900000E-01 1.00800 0 + 14668 MEMB 58 POPC H4S HAL2 0.900000E-01 1.00800 0 + 14669 MEMB 58 POPC C25 CTL2 -0.180000 12.0110 0 + 14670 MEMB 58 POPC H5R HAL2 0.900000E-01 1.00800 0 + 14671 MEMB 58 POPC H5S HAL2 0.900000E-01 1.00800 0 + 14672 MEMB 58 POPC C26 CTL2 -0.180000 12.0110 0 + 14673 MEMB 58 POPC H6R HAL2 0.900000E-01 1.00800 0 + 14674 MEMB 58 POPC H6S HAL2 0.900000E-01 1.00800 0 + 14675 MEMB 58 POPC C27 CTL2 -0.180000 12.0110 0 + 14676 MEMB 58 POPC H7R HAL2 0.900000E-01 1.00800 0 + 14677 MEMB 58 POPC H7S HAL2 0.900000E-01 1.00800 0 + 14678 MEMB 58 POPC C28 CTL2 -0.180000 12.0110 0 + 14679 MEMB 58 POPC H8R HAL2 0.900000E-01 1.00800 0 + 14680 MEMB 58 POPC H8S HAL2 0.900000E-01 1.00800 0 + 14681 MEMB 58 POPC C29 CEL1 -0.150000 12.0110 0 + 14682 MEMB 58 POPC H91 HEL1 0.150000 1.00800 0 + 14683 MEMB 58 POPC C210 CEL1 -0.150000 12.0110 0 + 14684 MEMB 58 POPC H101 HEL1 0.150000 1.00800 0 + 14685 MEMB 58 POPC C211 CTL2 -0.180000 12.0110 0 + 14686 MEMB 58 POPC H11R HAL2 0.900000E-01 1.00800 0 + 14687 MEMB 58 POPC H11S HAL2 0.900000E-01 1.00800 0 + 14688 MEMB 58 POPC C212 CTL2 -0.180000 12.0110 0 + 14689 MEMB 58 POPC H12R HAL2 0.900000E-01 1.00800 0 + 14690 MEMB 58 POPC H12S HAL2 0.900000E-01 1.00800 0 + 14691 MEMB 58 POPC C213 CTL2 -0.180000 12.0110 0 + 14692 MEMB 58 POPC H13R HAL2 0.900000E-01 1.00800 0 + 14693 MEMB 58 POPC H13S HAL2 0.900000E-01 1.00800 0 + 14694 MEMB 58 POPC C214 CTL2 -0.180000 12.0110 0 + 14695 MEMB 58 POPC H14R HAL2 0.900000E-01 1.00800 0 + 14696 MEMB 58 POPC H14S HAL2 0.900000E-01 1.00800 0 + 14697 MEMB 58 POPC C215 CTL2 -0.180000 12.0110 0 + 14698 MEMB 58 POPC H15R HAL2 0.900000E-01 1.00800 0 + 14699 MEMB 58 POPC H15S HAL2 0.900000E-01 1.00800 0 + 14700 MEMB 58 POPC C216 CTL2 -0.180000 12.0110 0 + 14701 MEMB 58 POPC H16R HAL2 0.900000E-01 1.00800 0 + 14702 MEMB 58 POPC H16S HAL2 0.900000E-01 1.00800 0 + 14703 MEMB 58 POPC C217 CTL2 -0.180000 12.0110 0 + 14704 MEMB 58 POPC H17R HAL2 0.900000E-01 1.00800 0 + 14705 MEMB 58 POPC H17S HAL2 0.900000E-01 1.00800 0 + 14706 MEMB 58 POPC C218 CTL3 -0.270000 12.0110 0 + 14707 MEMB 58 POPC H18R HAL3 0.900000E-01 1.00800 0 + 14708 MEMB 58 POPC H18S HAL3 0.900000E-01 1.00800 0 + 14709 MEMB 58 POPC H18T HAL3 0.900000E-01 1.00800 0 + 14710 MEMB 58 POPC C33 CTL2 -0.180000 12.0110 0 + 14711 MEMB 58 POPC H3X HAL2 0.900000E-01 1.00800 0 + 14712 MEMB 58 POPC H3Y HAL2 0.900000E-01 1.00800 0 + 14713 MEMB 58 POPC C34 CTL2 -0.180000 12.0110 0 + 14714 MEMB 58 POPC H4X HAL2 0.900000E-01 1.00800 0 + 14715 MEMB 58 POPC H4Y HAL2 0.900000E-01 1.00800 0 + 14716 MEMB 58 POPC C35 CTL2 -0.180000 12.0110 0 + 14717 MEMB 58 POPC H5X HAL2 0.900000E-01 1.00800 0 + 14718 MEMB 58 POPC H5Y HAL2 0.900000E-01 1.00800 0 + 14719 MEMB 58 POPC C36 CTL2 -0.180000 12.0110 0 + 14720 MEMB 58 POPC H6X HAL2 0.900000E-01 1.00800 0 + 14721 MEMB 58 POPC H6Y HAL2 0.900000E-01 1.00800 0 + 14722 MEMB 58 POPC C37 CTL2 -0.180000 12.0110 0 + 14723 MEMB 58 POPC H7X HAL2 0.900000E-01 1.00800 0 + 14724 MEMB 58 POPC H7Y HAL2 0.900000E-01 1.00800 0 + 14725 MEMB 58 POPC C38 CTL2 -0.180000 12.0110 0 + 14726 MEMB 58 POPC H8X HAL2 0.900000E-01 1.00800 0 + 14727 MEMB 58 POPC H8Y HAL2 0.900000E-01 1.00800 0 + 14728 MEMB 58 POPC C39 CTL2 -0.180000 12.0110 0 + 14729 MEMB 58 POPC H9X HAL2 0.900000E-01 1.00800 0 + 14730 MEMB 58 POPC H9Y HAL2 0.900000E-01 1.00800 0 + 14731 MEMB 58 POPC C310 CTL2 -0.180000 12.0110 0 + 14732 MEMB 58 POPC H10X HAL2 0.900000E-01 1.00800 0 + 14733 MEMB 58 POPC H10Y HAL2 0.900000E-01 1.00800 0 + 14734 MEMB 58 POPC C311 CTL2 -0.180000 12.0110 0 + 14735 MEMB 58 POPC H11X HAL2 0.900000E-01 1.00800 0 + 14736 MEMB 58 POPC H11Y HAL2 0.900000E-01 1.00800 0 + 14737 MEMB 58 POPC C312 CTL2 -0.180000 12.0110 0 + 14738 MEMB 58 POPC H12X HAL2 0.900000E-01 1.00800 0 + 14739 MEMB 58 POPC H12Y HAL2 0.900000E-01 1.00800 0 + 14740 MEMB 58 POPC C313 CTL2 -0.180000 12.0110 0 + 14741 MEMB 58 POPC H13X HAL2 0.900000E-01 1.00800 0 + 14742 MEMB 58 POPC H13Y HAL2 0.900000E-01 1.00800 0 + 14743 MEMB 58 POPC C314 CTL2 -0.180000 12.0110 0 + 14744 MEMB 58 POPC H14X HAL2 0.900000E-01 1.00800 0 + 14745 MEMB 58 POPC H14Y HAL2 0.900000E-01 1.00800 0 + 14746 MEMB 58 POPC C315 CTL2 -0.180000 12.0110 0 + 14747 MEMB 58 POPC H15X HAL2 0.900000E-01 1.00800 0 + 14748 MEMB 58 POPC H15Y HAL2 0.900000E-01 1.00800 0 + 14749 MEMB 58 POPC C316 CTL3 -0.270000 12.0110 0 + 14750 MEMB 58 POPC H16X HAL3 0.900000E-01 1.00800 0 + 14751 MEMB 58 POPC H16Y HAL3 0.900000E-01 1.00800 0 + 14752 MEMB 58 POPC H16Z HAL3 0.900000E-01 1.00800 0 + 14753 MEMB 59 POPC N NTL -0.600000 14.0070 0 + 14754 MEMB 59 POPC C12 CTL2 -0.100000 12.0110 0 + 14755 MEMB 59 POPC H12A HL 0.250000 1.00800 0 + 14756 MEMB 59 POPC H12B HL 0.250000 1.00800 0 + 14757 MEMB 59 POPC C13 CTL5 -0.350000 12.0110 0 + 14758 MEMB 59 POPC H13A HL 0.250000 1.00800 0 + 14759 MEMB 59 POPC H13B HL 0.250000 1.00800 0 + 14760 MEMB 59 POPC H13C HL 0.250000 1.00800 0 + 14761 MEMB 59 POPC C14 CTL5 -0.350000 12.0110 0 + 14762 MEMB 59 POPC H14A HL 0.250000 1.00800 0 + 14763 MEMB 59 POPC H14B HL 0.250000 1.00800 0 + 14764 MEMB 59 POPC H14C HL 0.250000 1.00800 0 + 14765 MEMB 59 POPC C15 CTL5 -0.350000 12.0110 0 + 14766 MEMB 59 POPC H15A HL 0.250000 1.00800 0 + 14767 MEMB 59 POPC H15B HL 0.250000 1.00800 0 + 14768 MEMB 59 POPC H15C HL 0.250000 1.00800 0 + 14769 MEMB 59 POPC C11 CTL2 -0.800000E-01 12.0110 0 + 14770 MEMB 59 POPC H11A HAL2 0.900000E-01 1.00800 0 + 14771 MEMB 59 POPC H11B HAL2 0.900000E-01 1.00800 0 + 14772 MEMB 59 POPC P PL 1.50000 30.9740 0 + 14773 MEMB 59 POPC O13 O2L -0.780000 15.9994 0 + 14774 MEMB 59 POPC O14 O2L -0.780000 15.9994 0 + 14775 MEMB 59 POPC O12 OSLP -0.570000 15.9994 0 + 14776 MEMB 59 POPC O11 OSLP -0.570000 15.9994 0 + 14777 MEMB 59 POPC C1 CTL2 -0.800000E-01 12.0110 0 + 14778 MEMB 59 POPC HA HAL2 0.900000E-01 1.00800 0 + 14779 MEMB 59 POPC HB HAL2 0.900000E-01 1.00800 0 + 14780 MEMB 59 POPC C2 CTL1 0.170000 12.0110 0 + 14781 MEMB 59 POPC HS HAL1 0.900000E-01 1.00800 0 + 14782 MEMB 59 POPC O21 OSL -0.490000 15.9994 0 + 14783 MEMB 59 POPC C21 CL 0.900000 12.0110 0 + 14784 MEMB 59 POPC O22 OBL -0.630000 15.9994 0 + 14785 MEMB 59 POPC C22 CTL2 -0.220000 12.0110 0 + 14786 MEMB 59 POPC H2R HAL2 0.900000E-01 1.00800 0 + 14787 MEMB 59 POPC H2S HAL2 0.900000E-01 1.00800 0 + 14788 MEMB 59 POPC C3 CTL2 0.800000E-01 12.0110 0 + 14789 MEMB 59 POPC HX HAL2 0.900000E-01 1.00800 0 + 14790 MEMB 59 POPC HY HAL2 0.900000E-01 1.00800 0 + 14791 MEMB 59 POPC O31 OSL -0.490000 15.9994 0 + 14792 MEMB 59 POPC C31 CL 0.900000 12.0110 0 + 14793 MEMB 59 POPC O32 OBL -0.630000 15.9994 0 + 14794 MEMB 59 POPC C32 CTL2 -0.220000 12.0110 0 + 14795 MEMB 59 POPC H2X HAL2 0.900000E-01 1.00800 0 + 14796 MEMB 59 POPC H2Y HAL2 0.900000E-01 1.00800 0 + 14797 MEMB 59 POPC C23 CTL2 -0.180000 12.0110 0 + 14798 MEMB 59 POPC H3R HAL2 0.900000E-01 1.00800 0 + 14799 MEMB 59 POPC H3S HAL2 0.900000E-01 1.00800 0 + 14800 MEMB 59 POPC C24 CTL2 -0.180000 12.0110 0 + 14801 MEMB 59 POPC H4R HAL2 0.900000E-01 1.00800 0 + 14802 MEMB 59 POPC H4S HAL2 0.900000E-01 1.00800 0 + 14803 MEMB 59 POPC C25 CTL2 -0.180000 12.0110 0 + 14804 MEMB 59 POPC H5R HAL2 0.900000E-01 1.00800 0 + 14805 MEMB 59 POPC H5S HAL2 0.900000E-01 1.00800 0 + 14806 MEMB 59 POPC C26 CTL2 -0.180000 12.0110 0 + 14807 MEMB 59 POPC H6R HAL2 0.900000E-01 1.00800 0 + 14808 MEMB 59 POPC H6S HAL2 0.900000E-01 1.00800 0 + 14809 MEMB 59 POPC C27 CTL2 -0.180000 12.0110 0 + 14810 MEMB 59 POPC H7R HAL2 0.900000E-01 1.00800 0 + 14811 MEMB 59 POPC H7S HAL2 0.900000E-01 1.00800 0 + 14812 MEMB 59 POPC C28 CTL2 -0.180000 12.0110 0 + 14813 MEMB 59 POPC H8R HAL2 0.900000E-01 1.00800 0 + 14814 MEMB 59 POPC H8S HAL2 0.900000E-01 1.00800 0 + 14815 MEMB 59 POPC C29 CEL1 -0.150000 12.0110 0 + 14816 MEMB 59 POPC H91 HEL1 0.150000 1.00800 0 + 14817 MEMB 59 POPC C210 CEL1 -0.150000 12.0110 0 + 14818 MEMB 59 POPC H101 HEL1 0.150000 1.00800 0 + 14819 MEMB 59 POPC C211 CTL2 -0.180000 12.0110 0 + 14820 MEMB 59 POPC H11R HAL2 0.900000E-01 1.00800 0 + 14821 MEMB 59 POPC H11S HAL2 0.900000E-01 1.00800 0 + 14822 MEMB 59 POPC C212 CTL2 -0.180000 12.0110 0 + 14823 MEMB 59 POPC H12R HAL2 0.900000E-01 1.00800 0 + 14824 MEMB 59 POPC H12S HAL2 0.900000E-01 1.00800 0 + 14825 MEMB 59 POPC C213 CTL2 -0.180000 12.0110 0 + 14826 MEMB 59 POPC H13R HAL2 0.900000E-01 1.00800 0 + 14827 MEMB 59 POPC H13S HAL2 0.900000E-01 1.00800 0 + 14828 MEMB 59 POPC C214 CTL2 -0.180000 12.0110 0 + 14829 MEMB 59 POPC H14R HAL2 0.900000E-01 1.00800 0 + 14830 MEMB 59 POPC H14S HAL2 0.900000E-01 1.00800 0 + 14831 MEMB 59 POPC C215 CTL2 -0.180000 12.0110 0 + 14832 MEMB 59 POPC H15R HAL2 0.900000E-01 1.00800 0 + 14833 MEMB 59 POPC H15S HAL2 0.900000E-01 1.00800 0 + 14834 MEMB 59 POPC C216 CTL2 -0.180000 12.0110 0 + 14835 MEMB 59 POPC H16R HAL2 0.900000E-01 1.00800 0 + 14836 MEMB 59 POPC H16S HAL2 0.900000E-01 1.00800 0 + 14837 MEMB 59 POPC C217 CTL2 -0.180000 12.0110 0 + 14838 MEMB 59 POPC H17R HAL2 0.900000E-01 1.00800 0 + 14839 MEMB 59 POPC H17S HAL2 0.900000E-01 1.00800 0 + 14840 MEMB 59 POPC C218 CTL3 -0.270000 12.0110 0 + 14841 MEMB 59 POPC H18R HAL3 0.900000E-01 1.00800 0 + 14842 MEMB 59 POPC H18S HAL3 0.900000E-01 1.00800 0 + 14843 MEMB 59 POPC H18T HAL3 0.900000E-01 1.00800 0 + 14844 MEMB 59 POPC C33 CTL2 -0.180000 12.0110 0 + 14845 MEMB 59 POPC H3X HAL2 0.900000E-01 1.00800 0 + 14846 MEMB 59 POPC H3Y HAL2 0.900000E-01 1.00800 0 + 14847 MEMB 59 POPC C34 CTL2 -0.180000 12.0110 0 + 14848 MEMB 59 POPC H4X HAL2 0.900000E-01 1.00800 0 + 14849 MEMB 59 POPC H4Y HAL2 0.900000E-01 1.00800 0 + 14850 MEMB 59 POPC C35 CTL2 -0.180000 12.0110 0 + 14851 MEMB 59 POPC H5X HAL2 0.900000E-01 1.00800 0 + 14852 MEMB 59 POPC H5Y HAL2 0.900000E-01 1.00800 0 + 14853 MEMB 59 POPC C36 CTL2 -0.180000 12.0110 0 + 14854 MEMB 59 POPC H6X HAL2 0.900000E-01 1.00800 0 + 14855 MEMB 59 POPC H6Y HAL2 0.900000E-01 1.00800 0 + 14856 MEMB 59 POPC C37 CTL2 -0.180000 12.0110 0 + 14857 MEMB 59 POPC H7X HAL2 0.900000E-01 1.00800 0 + 14858 MEMB 59 POPC H7Y HAL2 0.900000E-01 1.00800 0 + 14859 MEMB 59 POPC C38 CTL2 -0.180000 12.0110 0 + 14860 MEMB 59 POPC H8X HAL2 0.900000E-01 1.00800 0 + 14861 MEMB 59 POPC H8Y HAL2 0.900000E-01 1.00800 0 + 14862 MEMB 59 POPC C39 CTL2 -0.180000 12.0110 0 + 14863 MEMB 59 POPC H9X HAL2 0.900000E-01 1.00800 0 + 14864 MEMB 59 POPC H9Y HAL2 0.900000E-01 1.00800 0 + 14865 MEMB 59 POPC C310 CTL2 -0.180000 12.0110 0 + 14866 MEMB 59 POPC H10X HAL2 0.900000E-01 1.00800 0 + 14867 MEMB 59 POPC H10Y HAL2 0.900000E-01 1.00800 0 + 14868 MEMB 59 POPC C311 CTL2 -0.180000 12.0110 0 + 14869 MEMB 59 POPC H11X HAL2 0.900000E-01 1.00800 0 + 14870 MEMB 59 POPC H11Y HAL2 0.900000E-01 1.00800 0 + 14871 MEMB 59 POPC C312 CTL2 -0.180000 12.0110 0 + 14872 MEMB 59 POPC H12X HAL2 0.900000E-01 1.00800 0 + 14873 MEMB 59 POPC H12Y HAL2 0.900000E-01 1.00800 0 + 14874 MEMB 59 POPC C313 CTL2 -0.180000 12.0110 0 + 14875 MEMB 59 POPC H13X HAL2 0.900000E-01 1.00800 0 + 14876 MEMB 59 POPC H13Y HAL2 0.900000E-01 1.00800 0 + 14877 MEMB 59 POPC C314 CTL2 -0.180000 12.0110 0 + 14878 MEMB 59 POPC H14X HAL2 0.900000E-01 1.00800 0 + 14879 MEMB 59 POPC H14Y HAL2 0.900000E-01 1.00800 0 + 14880 MEMB 59 POPC C315 CTL2 -0.180000 12.0110 0 + 14881 MEMB 59 POPC H15X HAL2 0.900000E-01 1.00800 0 + 14882 MEMB 59 POPC H15Y HAL2 0.900000E-01 1.00800 0 + 14883 MEMB 59 POPC C316 CTL3 -0.270000 12.0110 0 + 14884 MEMB 59 POPC H16X HAL3 0.900000E-01 1.00800 0 + 14885 MEMB 59 POPC H16Y HAL3 0.900000E-01 1.00800 0 + 14886 MEMB 59 POPC H16Z HAL3 0.900000E-01 1.00800 0 + 14887 MEMB 60 POPC N NTL -0.600000 14.0070 0 + 14888 MEMB 60 POPC C12 CTL2 -0.100000 12.0110 0 + 14889 MEMB 60 POPC H12A HL 0.250000 1.00800 0 + 14890 MEMB 60 POPC H12B HL 0.250000 1.00800 0 + 14891 MEMB 60 POPC C13 CTL5 -0.350000 12.0110 0 + 14892 MEMB 60 POPC H13A HL 0.250000 1.00800 0 + 14893 MEMB 60 POPC H13B HL 0.250000 1.00800 0 + 14894 MEMB 60 POPC H13C HL 0.250000 1.00800 0 + 14895 MEMB 60 POPC C14 CTL5 -0.350000 12.0110 0 + 14896 MEMB 60 POPC H14A HL 0.250000 1.00800 0 + 14897 MEMB 60 POPC H14B HL 0.250000 1.00800 0 + 14898 MEMB 60 POPC H14C HL 0.250000 1.00800 0 + 14899 MEMB 60 POPC C15 CTL5 -0.350000 12.0110 0 + 14900 MEMB 60 POPC H15A HL 0.250000 1.00800 0 + 14901 MEMB 60 POPC H15B HL 0.250000 1.00800 0 + 14902 MEMB 60 POPC H15C HL 0.250000 1.00800 0 + 14903 MEMB 60 POPC C11 CTL2 -0.800000E-01 12.0110 0 + 14904 MEMB 60 POPC H11A HAL2 0.900000E-01 1.00800 0 + 14905 MEMB 60 POPC H11B HAL2 0.900000E-01 1.00800 0 + 14906 MEMB 60 POPC P PL 1.50000 30.9740 0 + 14907 MEMB 60 POPC O13 O2L -0.780000 15.9994 0 + 14908 MEMB 60 POPC O14 O2L -0.780000 15.9994 0 + 14909 MEMB 60 POPC O12 OSLP -0.570000 15.9994 0 + 14910 MEMB 60 POPC O11 OSLP -0.570000 15.9994 0 + 14911 MEMB 60 POPC C1 CTL2 -0.800000E-01 12.0110 0 + 14912 MEMB 60 POPC HA HAL2 0.900000E-01 1.00800 0 + 14913 MEMB 60 POPC HB HAL2 0.900000E-01 1.00800 0 + 14914 MEMB 60 POPC C2 CTL1 0.170000 12.0110 0 + 14915 MEMB 60 POPC HS HAL1 0.900000E-01 1.00800 0 + 14916 MEMB 60 POPC O21 OSL -0.490000 15.9994 0 + 14917 MEMB 60 POPC C21 CL 0.900000 12.0110 0 + 14918 MEMB 60 POPC O22 OBL -0.630000 15.9994 0 + 14919 MEMB 60 POPC C22 CTL2 -0.220000 12.0110 0 + 14920 MEMB 60 POPC H2R HAL2 0.900000E-01 1.00800 0 + 14921 MEMB 60 POPC H2S HAL2 0.900000E-01 1.00800 0 + 14922 MEMB 60 POPC C3 CTL2 0.800000E-01 12.0110 0 + 14923 MEMB 60 POPC HX HAL2 0.900000E-01 1.00800 0 + 14924 MEMB 60 POPC HY HAL2 0.900000E-01 1.00800 0 + 14925 MEMB 60 POPC O31 OSL -0.490000 15.9994 0 + 14926 MEMB 60 POPC C31 CL 0.900000 12.0110 0 + 14927 MEMB 60 POPC O32 OBL -0.630000 15.9994 0 + 14928 MEMB 60 POPC C32 CTL2 -0.220000 12.0110 0 + 14929 MEMB 60 POPC H2X HAL2 0.900000E-01 1.00800 0 + 14930 MEMB 60 POPC H2Y HAL2 0.900000E-01 1.00800 0 + 14931 MEMB 60 POPC C23 CTL2 -0.180000 12.0110 0 + 14932 MEMB 60 POPC H3R HAL2 0.900000E-01 1.00800 0 + 14933 MEMB 60 POPC H3S HAL2 0.900000E-01 1.00800 0 + 14934 MEMB 60 POPC C24 CTL2 -0.180000 12.0110 0 + 14935 MEMB 60 POPC H4R HAL2 0.900000E-01 1.00800 0 + 14936 MEMB 60 POPC H4S HAL2 0.900000E-01 1.00800 0 + 14937 MEMB 60 POPC C25 CTL2 -0.180000 12.0110 0 + 14938 MEMB 60 POPC H5R HAL2 0.900000E-01 1.00800 0 + 14939 MEMB 60 POPC H5S HAL2 0.900000E-01 1.00800 0 + 14940 MEMB 60 POPC C26 CTL2 -0.180000 12.0110 0 + 14941 MEMB 60 POPC H6R HAL2 0.900000E-01 1.00800 0 + 14942 MEMB 60 POPC H6S HAL2 0.900000E-01 1.00800 0 + 14943 MEMB 60 POPC C27 CTL2 -0.180000 12.0110 0 + 14944 MEMB 60 POPC H7R HAL2 0.900000E-01 1.00800 0 + 14945 MEMB 60 POPC H7S HAL2 0.900000E-01 1.00800 0 + 14946 MEMB 60 POPC C28 CTL2 -0.180000 12.0110 0 + 14947 MEMB 60 POPC H8R HAL2 0.900000E-01 1.00800 0 + 14948 MEMB 60 POPC H8S HAL2 0.900000E-01 1.00800 0 + 14949 MEMB 60 POPC C29 CEL1 -0.150000 12.0110 0 + 14950 MEMB 60 POPC H91 HEL1 0.150000 1.00800 0 + 14951 MEMB 60 POPC C210 CEL1 -0.150000 12.0110 0 + 14952 MEMB 60 POPC H101 HEL1 0.150000 1.00800 0 + 14953 MEMB 60 POPC C211 CTL2 -0.180000 12.0110 0 + 14954 MEMB 60 POPC H11R HAL2 0.900000E-01 1.00800 0 + 14955 MEMB 60 POPC H11S HAL2 0.900000E-01 1.00800 0 + 14956 MEMB 60 POPC C212 CTL2 -0.180000 12.0110 0 + 14957 MEMB 60 POPC H12R HAL2 0.900000E-01 1.00800 0 + 14958 MEMB 60 POPC H12S HAL2 0.900000E-01 1.00800 0 + 14959 MEMB 60 POPC C213 CTL2 -0.180000 12.0110 0 + 14960 MEMB 60 POPC H13R HAL2 0.900000E-01 1.00800 0 + 14961 MEMB 60 POPC H13S HAL2 0.900000E-01 1.00800 0 + 14962 MEMB 60 POPC C214 CTL2 -0.180000 12.0110 0 + 14963 MEMB 60 POPC H14R HAL2 0.900000E-01 1.00800 0 + 14964 MEMB 60 POPC H14S HAL2 0.900000E-01 1.00800 0 + 14965 MEMB 60 POPC C215 CTL2 -0.180000 12.0110 0 + 14966 MEMB 60 POPC H15R HAL2 0.900000E-01 1.00800 0 + 14967 MEMB 60 POPC H15S HAL2 0.900000E-01 1.00800 0 + 14968 MEMB 60 POPC C216 CTL2 -0.180000 12.0110 0 + 14969 MEMB 60 POPC H16R HAL2 0.900000E-01 1.00800 0 + 14970 MEMB 60 POPC H16S HAL2 0.900000E-01 1.00800 0 + 14971 MEMB 60 POPC C217 CTL2 -0.180000 12.0110 0 + 14972 MEMB 60 POPC H17R HAL2 0.900000E-01 1.00800 0 + 14973 MEMB 60 POPC H17S HAL2 0.900000E-01 1.00800 0 + 14974 MEMB 60 POPC C218 CTL3 -0.270000 12.0110 0 + 14975 MEMB 60 POPC H18R HAL3 0.900000E-01 1.00800 0 + 14976 MEMB 60 POPC H18S HAL3 0.900000E-01 1.00800 0 + 14977 MEMB 60 POPC H18T HAL3 0.900000E-01 1.00800 0 + 14978 MEMB 60 POPC C33 CTL2 -0.180000 12.0110 0 + 14979 MEMB 60 POPC H3X HAL2 0.900000E-01 1.00800 0 + 14980 MEMB 60 POPC H3Y HAL2 0.900000E-01 1.00800 0 + 14981 MEMB 60 POPC C34 CTL2 -0.180000 12.0110 0 + 14982 MEMB 60 POPC H4X HAL2 0.900000E-01 1.00800 0 + 14983 MEMB 60 POPC H4Y HAL2 0.900000E-01 1.00800 0 + 14984 MEMB 60 POPC C35 CTL2 -0.180000 12.0110 0 + 14985 MEMB 60 POPC H5X HAL2 0.900000E-01 1.00800 0 + 14986 MEMB 60 POPC H5Y HAL2 0.900000E-01 1.00800 0 + 14987 MEMB 60 POPC C36 CTL2 -0.180000 12.0110 0 + 14988 MEMB 60 POPC H6X HAL2 0.900000E-01 1.00800 0 + 14989 MEMB 60 POPC H6Y HAL2 0.900000E-01 1.00800 0 + 14990 MEMB 60 POPC C37 CTL2 -0.180000 12.0110 0 + 14991 MEMB 60 POPC H7X HAL2 0.900000E-01 1.00800 0 + 14992 MEMB 60 POPC H7Y HAL2 0.900000E-01 1.00800 0 + 14993 MEMB 60 POPC C38 CTL2 -0.180000 12.0110 0 + 14994 MEMB 60 POPC H8X HAL2 0.900000E-01 1.00800 0 + 14995 MEMB 60 POPC H8Y HAL2 0.900000E-01 1.00800 0 + 14996 MEMB 60 POPC C39 CTL2 -0.180000 12.0110 0 + 14997 MEMB 60 POPC H9X HAL2 0.900000E-01 1.00800 0 + 14998 MEMB 60 POPC H9Y HAL2 0.900000E-01 1.00800 0 + 14999 MEMB 60 POPC C310 CTL2 -0.180000 12.0110 0 + 15000 MEMB 60 POPC H10X HAL2 0.900000E-01 1.00800 0 + 15001 MEMB 60 POPC H10Y HAL2 0.900000E-01 1.00800 0 + 15002 MEMB 60 POPC C311 CTL2 -0.180000 12.0110 0 + 15003 MEMB 60 POPC H11X HAL2 0.900000E-01 1.00800 0 + 15004 MEMB 60 POPC H11Y HAL2 0.900000E-01 1.00800 0 + 15005 MEMB 60 POPC C312 CTL2 -0.180000 12.0110 0 + 15006 MEMB 60 POPC H12X HAL2 0.900000E-01 1.00800 0 + 15007 MEMB 60 POPC H12Y HAL2 0.900000E-01 1.00800 0 + 15008 MEMB 60 POPC C313 CTL2 -0.180000 12.0110 0 + 15009 MEMB 60 POPC H13X HAL2 0.900000E-01 1.00800 0 + 15010 MEMB 60 POPC H13Y HAL2 0.900000E-01 1.00800 0 + 15011 MEMB 60 POPC C314 CTL2 -0.180000 12.0110 0 + 15012 MEMB 60 POPC H14X HAL2 0.900000E-01 1.00800 0 + 15013 MEMB 60 POPC H14Y HAL2 0.900000E-01 1.00800 0 + 15014 MEMB 60 POPC C315 CTL2 -0.180000 12.0110 0 + 15015 MEMB 60 POPC H15X HAL2 0.900000E-01 1.00800 0 + 15016 MEMB 60 POPC H15Y HAL2 0.900000E-01 1.00800 0 + 15017 MEMB 60 POPC C316 CTL3 -0.270000 12.0110 0 + 15018 MEMB 60 POPC H16X HAL3 0.900000E-01 1.00800 0 + 15019 MEMB 60 POPC H16Y HAL3 0.900000E-01 1.00800 0 + 15020 MEMB 60 POPC H16Z HAL3 0.900000E-01 1.00800 0 + 15021 MEMB 61 POPC N NTL -0.600000 14.0070 0 + 15022 MEMB 61 POPC C12 CTL2 -0.100000 12.0110 0 + 15023 MEMB 61 POPC H12A HL 0.250000 1.00800 0 + 15024 MEMB 61 POPC H12B HL 0.250000 1.00800 0 + 15025 MEMB 61 POPC C13 CTL5 -0.350000 12.0110 0 + 15026 MEMB 61 POPC H13A HL 0.250000 1.00800 0 + 15027 MEMB 61 POPC H13B HL 0.250000 1.00800 0 + 15028 MEMB 61 POPC H13C HL 0.250000 1.00800 0 + 15029 MEMB 61 POPC C14 CTL5 -0.350000 12.0110 0 + 15030 MEMB 61 POPC H14A HL 0.250000 1.00800 0 + 15031 MEMB 61 POPC H14B HL 0.250000 1.00800 0 + 15032 MEMB 61 POPC H14C HL 0.250000 1.00800 0 + 15033 MEMB 61 POPC C15 CTL5 -0.350000 12.0110 0 + 15034 MEMB 61 POPC H15A HL 0.250000 1.00800 0 + 15035 MEMB 61 POPC H15B HL 0.250000 1.00800 0 + 15036 MEMB 61 POPC H15C HL 0.250000 1.00800 0 + 15037 MEMB 61 POPC C11 CTL2 -0.800000E-01 12.0110 0 + 15038 MEMB 61 POPC H11A HAL2 0.900000E-01 1.00800 0 + 15039 MEMB 61 POPC H11B HAL2 0.900000E-01 1.00800 0 + 15040 MEMB 61 POPC P PL 1.50000 30.9740 0 + 15041 MEMB 61 POPC O13 O2L -0.780000 15.9994 0 + 15042 MEMB 61 POPC O14 O2L -0.780000 15.9994 0 + 15043 MEMB 61 POPC O12 OSLP -0.570000 15.9994 0 + 15044 MEMB 61 POPC O11 OSLP -0.570000 15.9994 0 + 15045 MEMB 61 POPC C1 CTL2 -0.800000E-01 12.0110 0 + 15046 MEMB 61 POPC HA HAL2 0.900000E-01 1.00800 0 + 15047 MEMB 61 POPC HB HAL2 0.900000E-01 1.00800 0 + 15048 MEMB 61 POPC C2 CTL1 0.170000 12.0110 0 + 15049 MEMB 61 POPC HS HAL1 0.900000E-01 1.00800 0 + 15050 MEMB 61 POPC O21 OSL -0.490000 15.9994 0 + 15051 MEMB 61 POPC C21 CL 0.900000 12.0110 0 + 15052 MEMB 61 POPC O22 OBL -0.630000 15.9994 0 + 15053 MEMB 61 POPC C22 CTL2 -0.220000 12.0110 0 + 15054 MEMB 61 POPC H2R HAL2 0.900000E-01 1.00800 0 + 15055 MEMB 61 POPC H2S HAL2 0.900000E-01 1.00800 0 + 15056 MEMB 61 POPC C3 CTL2 0.800000E-01 12.0110 0 + 15057 MEMB 61 POPC HX HAL2 0.900000E-01 1.00800 0 + 15058 MEMB 61 POPC HY HAL2 0.900000E-01 1.00800 0 + 15059 MEMB 61 POPC O31 OSL -0.490000 15.9994 0 + 15060 MEMB 61 POPC C31 CL 0.900000 12.0110 0 + 15061 MEMB 61 POPC O32 OBL -0.630000 15.9994 0 + 15062 MEMB 61 POPC C32 CTL2 -0.220000 12.0110 0 + 15063 MEMB 61 POPC H2X HAL2 0.900000E-01 1.00800 0 + 15064 MEMB 61 POPC H2Y HAL2 0.900000E-01 1.00800 0 + 15065 MEMB 61 POPC C23 CTL2 -0.180000 12.0110 0 + 15066 MEMB 61 POPC H3R HAL2 0.900000E-01 1.00800 0 + 15067 MEMB 61 POPC H3S HAL2 0.900000E-01 1.00800 0 + 15068 MEMB 61 POPC C24 CTL2 -0.180000 12.0110 0 + 15069 MEMB 61 POPC H4R HAL2 0.900000E-01 1.00800 0 + 15070 MEMB 61 POPC H4S HAL2 0.900000E-01 1.00800 0 + 15071 MEMB 61 POPC C25 CTL2 -0.180000 12.0110 0 + 15072 MEMB 61 POPC H5R HAL2 0.900000E-01 1.00800 0 + 15073 MEMB 61 POPC H5S HAL2 0.900000E-01 1.00800 0 + 15074 MEMB 61 POPC C26 CTL2 -0.180000 12.0110 0 + 15075 MEMB 61 POPC H6R HAL2 0.900000E-01 1.00800 0 + 15076 MEMB 61 POPC H6S HAL2 0.900000E-01 1.00800 0 + 15077 MEMB 61 POPC C27 CTL2 -0.180000 12.0110 0 + 15078 MEMB 61 POPC H7R HAL2 0.900000E-01 1.00800 0 + 15079 MEMB 61 POPC H7S HAL2 0.900000E-01 1.00800 0 + 15080 MEMB 61 POPC C28 CTL2 -0.180000 12.0110 0 + 15081 MEMB 61 POPC H8R HAL2 0.900000E-01 1.00800 0 + 15082 MEMB 61 POPC H8S HAL2 0.900000E-01 1.00800 0 + 15083 MEMB 61 POPC C29 CEL1 -0.150000 12.0110 0 + 15084 MEMB 61 POPC H91 HEL1 0.150000 1.00800 0 + 15085 MEMB 61 POPC C210 CEL1 -0.150000 12.0110 0 + 15086 MEMB 61 POPC H101 HEL1 0.150000 1.00800 0 + 15087 MEMB 61 POPC C211 CTL2 -0.180000 12.0110 0 + 15088 MEMB 61 POPC H11R HAL2 0.900000E-01 1.00800 0 + 15089 MEMB 61 POPC H11S HAL2 0.900000E-01 1.00800 0 + 15090 MEMB 61 POPC C212 CTL2 -0.180000 12.0110 0 + 15091 MEMB 61 POPC H12R HAL2 0.900000E-01 1.00800 0 + 15092 MEMB 61 POPC H12S HAL2 0.900000E-01 1.00800 0 + 15093 MEMB 61 POPC C213 CTL2 -0.180000 12.0110 0 + 15094 MEMB 61 POPC H13R HAL2 0.900000E-01 1.00800 0 + 15095 MEMB 61 POPC H13S HAL2 0.900000E-01 1.00800 0 + 15096 MEMB 61 POPC C214 CTL2 -0.180000 12.0110 0 + 15097 MEMB 61 POPC H14R HAL2 0.900000E-01 1.00800 0 + 15098 MEMB 61 POPC H14S HAL2 0.900000E-01 1.00800 0 + 15099 MEMB 61 POPC C215 CTL2 -0.180000 12.0110 0 + 15100 MEMB 61 POPC H15R HAL2 0.900000E-01 1.00800 0 + 15101 MEMB 61 POPC H15S HAL2 0.900000E-01 1.00800 0 + 15102 MEMB 61 POPC C216 CTL2 -0.180000 12.0110 0 + 15103 MEMB 61 POPC H16R HAL2 0.900000E-01 1.00800 0 + 15104 MEMB 61 POPC H16S HAL2 0.900000E-01 1.00800 0 + 15105 MEMB 61 POPC C217 CTL2 -0.180000 12.0110 0 + 15106 MEMB 61 POPC H17R HAL2 0.900000E-01 1.00800 0 + 15107 MEMB 61 POPC H17S HAL2 0.900000E-01 1.00800 0 + 15108 MEMB 61 POPC C218 CTL3 -0.270000 12.0110 0 + 15109 MEMB 61 POPC H18R HAL3 0.900000E-01 1.00800 0 + 15110 MEMB 61 POPC H18S HAL3 0.900000E-01 1.00800 0 + 15111 MEMB 61 POPC H18T HAL3 0.900000E-01 1.00800 0 + 15112 MEMB 61 POPC C33 CTL2 -0.180000 12.0110 0 + 15113 MEMB 61 POPC H3X HAL2 0.900000E-01 1.00800 0 + 15114 MEMB 61 POPC H3Y HAL2 0.900000E-01 1.00800 0 + 15115 MEMB 61 POPC C34 CTL2 -0.180000 12.0110 0 + 15116 MEMB 61 POPC H4X HAL2 0.900000E-01 1.00800 0 + 15117 MEMB 61 POPC H4Y HAL2 0.900000E-01 1.00800 0 + 15118 MEMB 61 POPC C35 CTL2 -0.180000 12.0110 0 + 15119 MEMB 61 POPC H5X HAL2 0.900000E-01 1.00800 0 + 15120 MEMB 61 POPC H5Y HAL2 0.900000E-01 1.00800 0 + 15121 MEMB 61 POPC C36 CTL2 -0.180000 12.0110 0 + 15122 MEMB 61 POPC H6X HAL2 0.900000E-01 1.00800 0 + 15123 MEMB 61 POPC H6Y HAL2 0.900000E-01 1.00800 0 + 15124 MEMB 61 POPC C37 CTL2 -0.180000 12.0110 0 + 15125 MEMB 61 POPC H7X HAL2 0.900000E-01 1.00800 0 + 15126 MEMB 61 POPC H7Y HAL2 0.900000E-01 1.00800 0 + 15127 MEMB 61 POPC C38 CTL2 -0.180000 12.0110 0 + 15128 MEMB 61 POPC H8X HAL2 0.900000E-01 1.00800 0 + 15129 MEMB 61 POPC H8Y HAL2 0.900000E-01 1.00800 0 + 15130 MEMB 61 POPC C39 CTL2 -0.180000 12.0110 0 + 15131 MEMB 61 POPC H9X HAL2 0.900000E-01 1.00800 0 + 15132 MEMB 61 POPC H9Y HAL2 0.900000E-01 1.00800 0 + 15133 MEMB 61 POPC C310 CTL2 -0.180000 12.0110 0 + 15134 MEMB 61 POPC H10X HAL2 0.900000E-01 1.00800 0 + 15135 MEMB 61 POPC H10Y HAL2 0.900000E-01 1.00800 0 + 15136 MEMB 61 POPC C311 CTL2 -0.180000 12.0110 0 + 15137 MEMB 61 POPC H11X HAL2 0.900000E-01 1.00800 0 + 15138 MEMB 61 POPC H11Y HAL2 0.900000E-01 1.00800 0 + 15139 MEMB 61 POPC C312 CTL2 -0.180000 12.0110 0 + 15140 MEMB 61 POPC H12X HAL2 0.900000E-01 1.00800 0 + 15141 MEMB 61 POPC H12Y HAL2 0.900000E-01 1.00800 0 + 15142 MEMB 61 POPC C313 CTL2 -0.180000 12.0110 0 + 15143 MEMB 61 POPC H13X HAL2 0.900000E-01 1.00800 0 + 15144 MEMB 61 POPC H13Y HAL2 0.900000E-01 1.00800 0 + 15145 MEMB 61 POPC C314 CTL2 -0.180000 12.0110 0 + 15146 MEMB 61 POPC H14X HAL2 0.900000E-01 1.00800 0 + 15147 MEMB 61 POPC H14Y HAL2 0.900000E-01 1.00800 0 + 15148 MEMB 61 POPC C315 CTL2 -0.180000 12.0110 0 + 15149 MEMB 61 POPC H15X HAL2 0.900000E-01 1.00800 0 + 15150 MEMB 61 POPC H15Y HAL2 0.900000E-01 1.00800 0 + 15151 MEMB 61 POPC C316 CTL3 -0.270000 12.0110 0 + 15152 MEMB 61 POPC H16X HAL3 0.900000E-01 1.00800 0 + 15153 MEMB 61 POPC H16Y HAL3 0.900000E-01 1.00800 0 + 15154 MEMB 61 POPC H16Z HAL3 0.900000E-01 1.00800 0 + 15155 MEMB 62 POPC N NTL -0.600000 14.0070 0 + 15156 MEMB 62 POPC C12 CTL2 -0.100000 12.0110 0 + 15157 MEMB 62 POPC H12A HL 0.250000 1.00800 0 + 15158 MEMB 62 POPC H12B HL 0.250000 1.00800 0 + 15159 MEMB 62 POPC C13 CTL5 -0.350000 12.0110 0 + 15160 MEMB 62 POPC H13A HL 0.250000 1.00800 0 + 15161 MEMB 62 POPC H13B HL 0.250000 1.00800 0 + 15162 MEMB 62 POPC H13C HL 0.250000 1.00800 0 + 15163 MEMB 62 POPC C14 CTL5 -0.350000 12.0110 0 + 15164 MEMB 62 POPC H14A HL 0.250000 1.00800 0 + 15165 MEMB 62 POPC H14B HL 0.250000 1.00800 0 + 15166 MEMB 62 POPC H14C HL 0.250000 1.00800 0 + 15167 MEMB 62 POPC C15 CTL5 -0.350000 12.0110 0 + 15168 MEMB 62 POPC H15A HL 0.250000 1.00800 0 + 15169 MEMB 62 POPC H15B HL 0.250000 1.00800 0 + 15170 MEMB 62 POPC H15C HL 0.250000 1.00800 0 + 15171 MEMB 62 POPC C11 CTL2 -0.800000E-01 12.0110 0 + 15172 MEMB 62 POPC H11A HAL2 0.900000E-01 1.00800 0 + 15173 MEMB 62 POPC H11B HAL2 0.900000E-01 1.00800 0 + 15174 MEMB 62 POPC P PL 1.50000 30.9740 0 + 15175 MEMB 62 POPC O13 O2L -0.780000 15.9994 0 + 15176 MEMB 62 POPC O14 O2L -0.780000 15.9994 0 + 15177 MEMB 62 POPC O12 OSLP -0.570000 15.9994 0 + 15178 MEMB 62 POPC O11 OSLP -0.570000 15.9994 0 + 15179 MEMB 62 POPC C1 CTL2 -0.800000E-01 12.0110 0 + 15180 MEMB 62 POPC HA HAL2 0.900000E-01 1.00800 0 + 15181 MEMB 62 POPC HB HAL2 0.900000E-01 1.00800 0 + 15182 MEMB 62 POPC C2 CTL1 0.170000 12.0110 0 + 15183 MEMB 62 POPC HS HAL1 0.900000E-01 1.00800 0 + 15184 MEMB 62 POPC O21 OSL -0.490000 15.9994 0 + 15185 MEMB 62 POPC C21 CL 0.900000 12.0110 0 + 15186 MEMB 62 POPC O22 OBL -0.630000 15.9994 0 + 15187 MEMB 62 POPC C22 CTL2 -0.220000 12.0110 0 + 15188 MEMB 62 POPC H2R HAL2 0.900000E-01 1.00800 0 + 15189 MEMB 62 POPC H2S HAL2 0.900000E-01 1.00800 0 + 15190 MEMB 62 POPC C3 CTL2 0.800000E-01 12.0110 0 + 15191 MEMB 62 POPC HX HAL2 0.900000E-01 1.00800 0 + 15192 MEMB 62 POPC HY HAL2 0.900000E-01 1.00800 0 + 15193 MEMB 62 POPC O31 OSL -0.490000 15.9994 0 + 15194 MEMB 62 POPC C31 CL 0.900000 12.0110 0 + 15195 MEMB 62 POPC O32 OBL -0.630000 15.9994 0 + 15196 MEMB 62 POPC C32 CTL2 -0.220000 12.0110 0 + 15197 MEMB 62 POPC H2X HAL2 0.900000E-01 1.00800 0 + 15198 MEMB 62 POPC H2Y HAL2 0.900000E-01 1.00800 0 + 15199 MEMB 62 POPC C23 CTL2 -0.180000 12.0110 0 + 15200 MEMB 62 POPC H3R HAL2 0.900000E-01 1.00800 0 + 15201 MEMB 62 POPC H3S HAL2 0.900000E-01 1.00800 0 + 15202 MEMB 62 POPC C24 CTL2 -0.180000 12.0110 0 + 15203 MEMB 62 POPC H4R HAL2 0.900000E-01 1.00800 0 + 15204 MEMB 62 POPC H4S HAL2 0.900000E-01 1.00800 0 + 15205 MEMB 62 POPC C25 CTL2 -0.180000 12.0110 0 + 15206 MEMB 62 POPC H5R HAL2 0.900000E-01 1.00800 0 + 15207 MEMB 62 POPC H5S HAL2 0.900000E-01 1.00800 0 + 15208 MEMB 62 POPC C26 CTL2 -0.180000 12.0110 0 + 15209 MEMB 62 POPC H6R HAL2 0.900000E-01 1.00800 0 + 15210 MEMB 62 POPC H6S HAL2 0.900000E-01 1.00800 0 + 15211 MEMB 62 POPC C27 CTL2 -0.180000 12.0110 0 + 15212 MEMB 62 POPC H7R HAL2 0.900000E-01 1.00800 0 + 15213 MEMB 62 POPC H7S HAL2 0.900000E-01 1.00800 0 + 15214 MEMB 62 POPC C28 CTL2 -0.180000 12.0110 0 + 15215 MEMB 62 POPC H8R HAL2 0.900000E-01 1.00800 0 + 15216 MEMB 62 POPC H8S HAL2 0.900000E-01 1.00800 0 + 15217 MEMB 62 POPC C29 CEL1 -0.150000 12.0110 0 + 15218 MEMB 62 POPC H91 HEL1 0.150000 1.00800 0 + 15219 MEMB 62 POPC C210 CEL1 -0.150000 12.0110 0 + 15220 MEMB 62 POPC H101 HEL1 0.150000 1.00800 0 + 15221 MEMB 62 POPC C211 CTL2 -0.180000 12.0110 0 + 15222 MEMB 62 POPC H11R HAL2 0.900000E-01 1.00800 0 + 15223 MEMB 62 POPC H11S HAL2 0.900000E-01 1.00800 0 + 15224 MEMB 62 POPC C212 CTL2 -0.180000 12.0110 0 + 15225 MEMB 62 POPC H12R HAL2 0.900000E-01 1.00800 0 + 15226 MEMB 62 POPC H12S HAL2 0.900000E-01 1.00800 0 + 15227 MEMB 62 POPC C213 CTL2 -0.180000 12.0110 0 + 15228 MEMB 62 POPC H13R HAL2 0.900000E-01 1.00800 0 + 15229 MEMB 62 POPC H13S HAL2 0.900000E-01 1.00800 0 + 15230 MEMB 62 POPC C214 CTL2 -0.180000 12.0110 0 + 15231 MEMB 62 POPC H14R HAL2 0.900000E-01 1.00800 0 + 15232 MEMB 62 POPC H14S HAL2 0.900000E-01 1.00800 0 + 15233 MEMB 62 POPC C215 CTL2 -0.180000 12.0110 0 + 15234 MEMB 62 POPC H15R HAL2 0.900000E-01 1.00800 0 + 15235 MEMB 62 POPC H15S HAL2 0.900000E-01 1.00800 0 + 15236 MEMB 62 POPC C216 CTL2 -0.180000 12.0110 0 + 15237 MEMB 62 POPC H16R HAL2 0.900000E-01 1.00800 0 + 15238 MEMB 62 POPC H16S HAL2 0.900000E-01 1.00800 0 + 15239 MEMB 62 POPC C217 CTL2 -0.180000 12.0110 0 + 15240 MEMB 62 POPC H17R HAL2 0.900000E-01 1.00800 0 + 15241 MEMB 62 POPC H17S HAL2 0.900000E-01 1.00800 0 + 15242 MEMB 62 POPC C218 CTL3 -0.270000 12.0110 0 + 15243 MEMB 62 POPC H18R HAL3 0.900000E-01 1.00800 0 + 15244 MEMB 62 POPC H18S HAL3 0.900000E-01 1.00800 0 + 15245 MEMB 62 POPC H18T HAL3 0.900000E-01 1.00800 0 + 15246 MEMB 62 POPC C33 CTL2 -0.180000 12.0110 0 + 15247 MEMB 62 POPC H3X HAL2 0.900000E-01 1.00800 0 + 15248 MEMB 62 POPC H3Y HAL2 0.900000E-01 1.00800 0 + 15249 MEMB 62 POPC C34 CTL2 -0.180000 12.0110 0 + 15250 MEMB 62 POPC H4X HAL2 0.900000E-01 1.00800 0 + 15251 MEMB 62 POPC H4Y HAL2 0.900000E-01 1.00800 0 + 15252 MEMB 62 POPC C35 CTL2 -0.180000 12.0110 0 + 15253 MEMB 62 POPC H5X HAL2 0.900000E-01 1.00800 0 + 15254 MEMB 62 POPC H5Y HAL2 0.900000E-01 1.00800 0 + 15255 MEMB 62 POPC C36 CTL2 -0.180000 12.0110 0 + 15256 MEMB 62 POPC H6X HAL2 0.900000E-01 1.00800 0 + 15257 MEMB 62 POPC H6Y HAL2 0.900000E-01 1.00800 0 + 15258 MEMB 62 POPC C37 CTL2 -0.180000 12.0110 0 + 15259 MEMB 62 POPC H7X HAL2 0.900000E-01 1.00800 0 + 15260 MEMB 62 POPC H7Y HAL2 0.900000E-01 1.00800 0 + 15261 MEMB 62 POPC C38 CTL2 -0.180000 12.0110 0 + 15262 MEMB 62 POPC H8X HAL2 0.900000E-01 1.00800 0 + 15263 MEMB 62 POPC H8Y HAL2 0.900000E-01 1.00800 0 + 15264 MEMB 62 POPC C39 CTL2 -0.180000 12.0110 0 + 15265 MEMB 62 POPC H9X HAL2 0.900000E-01 1.00800 0 + 15266 MEMB 62 POPC H9Y HAL2 0.900000E-01 1.00800 0 + 15267 MEMB 62 POPC C310 CTL2 -0.180000 12.0110 0 + 15268 MEMB 62 POPC H10X HAL2 0.900000E-01 1.00800 0 + 15269 MEMB 62 POPC H10Y HAL2 0.900000E-01 1.00800 0 + 15270 MEMB 62 POPC C311 CTL2 -0.180000 12.0110 0 + 15271 MEMB 62 POPC H11X HAL2 0.900000E-01 1.00800 0 + 15272 MEMB 62 POPC H11Y HAL2 0.900000E-01 1.00800 0 + 15273 MEMB 62 POPC C312 CTL2 -0.180000 12.0110 0 + 15274 MEMB 62 POPC H12X HAL2 0.900000E-01 1.00800 0 + 15275 MEMB 62 POPC H12Y HAL2 0.900000E-01 1.00800 0 + 15276 MEMB 62 POPC C313 CTL2 -0.180000 12.0110 0 + 15277 MEMB 62 POPC H13X HAL2 0.900000E-01 1.00800 0 + 15278 MEMB 62 POPC H13Y HAL2 0.900000E-01 1.00800 0 + 15279 MEMB 62 POPC C314 CTL2 -0.180000 12.0110 0 + 15280 MEMB 62 POPC H14X HAL2 0.900000E-01 1.00800 0 + 15281 MEMB 62 POPC H14Y HAL2 0.900000E-01 1.00800 0 + 15282 MEMB 62 POPC C315 CTL2 -0.180000 12.0110 0 + 15283 MEMB 62 POPC H15X HAL2 0.900000E-01 1.00800 0 + 15284 MEMB 62 POPC H15Y HAL2 0.900000E-01 1.00800 0 + 15285 MEMB 62 POPC C316 CTL3 -0.270000 12.0110 0 + 15286 MEMB 62 POPC H16X HAL3 0.900000E-01 1.00800 0 + 15287 MEMB 62 POPC H16Y HAL3 0.900000E-01 1.00800 0 + 15288 MEMB 62 POPC H16Z HAL3 0.900000E-01 1.00800 0 + 15289 MEMB 63 POPC N NTL -0.600000 14.0070 0 + 15290 MEMB 63 POPC C12 CTL2 -0.100000 12.0110 0 + 15291 MEMB 63 POPC H12A HL 0.250000 1.00800 0 + 15292 MEMB 63 POPC H12B HL 0.250000 1.00800 0 + 15293 MEMB 63 POPC C13 CTL5 -0.350000 12.0110 0 + 15294 MEMB 63 POPC H13A HL 0.250000 1.00800 0 + 15295 MEMB 63 POPC H13B HL 0.250000 1.00800 0 + 15296 MEMB 63 POPC H13C HL 0.250000 1.00800 0 + 15297 MEMB 63 POPC C14 CTL5 -0.350000 12.0110 0 + 15298 MEMB 63 POPC H14A HL 0.250000 1.00800 0 + 15299 MEMB 63 POPC H14B HL 0.250000 1.00800 0 + 15300 MEMB 63 POPC H14C HL 0.250000 1.00800 0 + 15301 MEMB 63 POPC C15 CTL5 -0.350000 12.0110 0 + 15302 MEMB 63 POPC H15A HL 0.250000 1.00800 0 + 15303 MEMB 63 POPC H15B HL 0.250000 1.00800 0 + 15304 MEMB 63 POPC H15C HL 0.250000 1.00800 0 + 15305 MEMB 63 POPC C11 CTL2 -0.800000E-01 12.0110 0 + 15306 MEMB 63 POPC H11A HAL2 0.900000E-01 1.00800 0 + 15307 MEMB 63 POPC H11B HAL2 0.900000E-01 1.00800 0 + 15308 MEMB 63 POPC P PL 1.50000 30.9740 0 + 15309 MEMB 63 POPC O13 O2L -0.780000 15.9994 0 + 15310 MEMB 63 POPC O14 O2L -0.780000 15.9994 0 + 15311 MEMB 63 POPC O12 OSLP -0.570000 15.9994 0 + 15312 MEMB 63 POPC O11 OSLP -0.570000 15.9994 0 + 15313 MEMB 63 POPC C1 CTL2 -0.800000E-01 12.0110 0 + 15314 MEMB 63 POPC HA HAL2 0.900000E-01 1.00800 0 + 15315 MEMB 63 POPC HB HAL2 0.900000E-01 1.00800 0 + 15316 MEMB 63 POPC C2 CTL1 0.170000 12.0110 0 + 15317 MEMB 63 POPC HS HAL1 0.900000E-01 1.00800 0 + 15318 MEMB 63 POPC O21 OSL -0.490000 15.9994 0 + 15319 MEMB 63 POPC C21 CL 0.900000 12.0110 0 + 15320 MEMB 63 POPC O22 OBL -0.630000 15.9994 0 + 15321 MEMB 63 POPC C22 CTL2 -0.220000 12.0110 0 + 15322 MEMB 63 POPC H2R HAL2 0.900000E-01 1.00800 0 + 15323 MEMB 63 POPC H2S HAL2 0.900000E-01 1.00800 0 + 15324 MEMB 63 POPC C3 CTL2 0.800000E-01 12.0110 0 + 15325 MEMB 63 POPC HX HAL2 0.900000E-01 1.00800 0 + 15326 MEMB 63 POPC HY HAL2 0.900000E-01 1.00800 0 + 15327 MEMB 63 POPC O31 OSL -0.490000 15.9994 0 + 15328 MEMB 63 POPC C31 CL 0.900000 12.0110 0 + 15329 MEMB 63 POPC O32 OBL -0.630000 15.9994 0 + 15330 MEMB 63 POPC C32 CTL2 -0.220000 12.0110 0 + 15331 MEMB 63 POPC H2X HAL2 0.900000E-01 1.00800 0 + 15332 MEMB 63 POPC H2Y HAL2 0.900000E-01 1.00800 0 + 15333 MEMB 63 POPC C23 CTL2 -0.180000 12.0110 0 + 15334 MEMB 63 POPC H3R HAL2 0.900000E-01 1.00800 0 + 15335 MEMB 63 POPC H3S HAL2 0.900000E-01 1.00800 0 + 15336 MEMB 63 POPC C24 CTL2 -0.180000 12.0110 0 + 15337 MEMB 63 POPC H4R HAL2 0.900000E-01 1.00800 0 + 15338 MEMB 63 POPC H4S HAL2 0.900000E-01 1.00800 0 + 15339 MEMB 63 POPC C25 CTL2 -0.180000 12.0110 0 + 15340 MEMB 63 POPC H5R HAL2 0.900000E-01 1.00800 0 + 15341 MEMB 63 POPC H5S HAL2 0.900000E-01 1.00800 0 + 15342 MEMB 63 POPC C26 CTL2 -0.180000 12.0110 0 + 15343 MEMB 63 POPC H6R HAL2 0.900000E-01 1.00800 0 + 15344 MEMB 63 POPC H6S HAL2 0.900000E-01 1.00800 0 + 15345 MEMB 63 POPC C27 CTL2 -0.180000 12.0110 0 + 15346 MEMB 63 POPC H7R HAL2 0.900000E-01 1.00800 0 + 15347 MEMB 63 POPC H7S HAL2 0.900000E-01 1.00800 0 + 15348 MEMB 63 POPC C28 CTL2 -0.180000 12.0110 0 + 15349 MEMB 63 POPC H8R HAL2 0.900000E-01 1.00800 0 + 15350 MEMB 63 POPC H8S HAL2 0.900000E-01 1.00800 0 + 15351 MEMB 63 POPC C29 CEL1 -0.150000 12.0110 0 + 15352 MEMB 63 POPC H91 HEL1 0.150000 1.00800 0 + 15353 MEMB 63 POPC C210 CEL1 -0.150000 12.0110 0 + 15354 MEMB 63 POPC H101 HEL1 0.150000 1.00800 0 + 15355 MEMB 63 POPC C211 CTL2 -0.180000 12.0110 0 + 15356 MEMB 63 POPC H11R HAL2 0.900000E-01 1.00800 0 + 15357 MEMB 63 POPC H11S HAL2 0.900000E-01 1.00800 0 + 15358 MEMB 63 POPC C212 CTL2 -0.180000 12.0110 0 + 15359 MEMB 63 POPC H12R HAL2 0.900000E-01 1.00800 0 + 15360 MEMB 63 POPC H12S HAL2 0.900000E-01 1.00800 0 + 15361 MEMB 63 POPC C213 CTL2 -0.180000 12.0110 0 + 15362 MEMB 63 POPC H13R HAL2 0.900000E-01 1.00800 0 + 15363 MEMB 63 POPC H13S HAL2 0.900000E-01 1.00800 0 + 15364 MEMB 63 POPC C214 CTL2 -0.180000 12.0110 0 + 15365 MEMB 63 POPC H14R HAL2 0.900000E-01 1.00800 0 + 15366 MEMB 63 POPC H14S HAL2 0.900000E-01 1.00800 0 + 15367 MEMB 63 POPC C215 CTL2 -0.180000 12.0110 0 + 15368 MEMB 63 POPC H15R HAL2 0.900000E-01 1.00800 0 + 15369 MEMB 63 POPC H15S HAL2 0.900000E-01 1.00800 0 + 15370 MEMB 63 POPC C216 CTL2 -0.180000 12.0110 0 + 15371 MEMB 63 POPC H16R HAL2 0.900000E-01 1.00800 0 + 15372 MEMB 63 POPC H16S HAL2 0.900000E-01 1.00800 0 + 15373 MEMB 63 POPC C217 CTL2 -0.180000 12.0110 0 + 15374 MEMB 63 POPC H17R HAL2 0.900000E-01 1.00800 0 + 15375 MEMB 63 POPC H17S HAL2 0.900000E-01 1.00800 0 + 15376 MEMB 63 POPC C218 CTL3 -0.270000 12.0110 0 + 15377 MEMB 63 POPC H18R HAL3 0.900000E-01 1.00800 0 + 15378 MEMB 63 POPC H18S HAL3 0.900000E-01 1.00800 0 + 15379 MEMB 63 POPC H18T HAL3 0.900000E-01 1.00800 0 + 15380 MEMB 63 POPC C33 CTL2 -0.180000 12.0110 0 + 15381 MEMB 63 POPC H3X HAL2 0.900000E-01 1.00800 0 + 15382 MEMB 63 POPC H3Y HAL2 0.900000E-01 1.00800 0 + 15383 MEMB 63 POPC C34 CTL2 -0.180000 12.0110 0 + 15384 MEMB 63 POPC H4X HAL2 0.900000E-01 1.00800 0 + 15385 MEMB 63 POPC H4Y HAL2 0.900000E-01 1.00800 0 + 15386 MEMB 63 POPC C35 CTL2 -0.180000 12.0110 0 + 15387 MEMB 63 POPC H5X HAL2 0.900000E-01 1.00800 0 + 15388 MEMB 63 POPC H5Y HAL2 0.900000E-01 1.00800 0 + 15389 MEMB 63 POPC C36 CTL2 -0.180000 12.0110 0 + 15390 MEMB 63 POPC H6X HAL2 0.900000E-01 1.00800 0 + 15391 MEMB 63 POPC H6Y HAL2 0.900000E-01 1.00800 0 + 15392 MEMB 63 POPC C37 CTL2 -0.180000 12.0110 0 + 15393 MEMB 63 POPC H7X HAL2 0.900000E-01 1.00800 0 + 15394 MEMB 63 POPC H7Y HAL2 0.900000E-01 1.00800 0 + 15395 MEMB 63 POPC C38 CTL2 -0.180000 12.0110 0 + 15396 MEMB 63 POPC H8X HAL2 0.900000E-01 1.00800 0 + 15397 MEMB 63 POPC H8Y HAL2 0.900000E-01 1.00800 0 + 15398 MEMB 63 POPC C39 CTL2 -0.180000 12.0110 0 + 15399 MEMB 63 POPC H9X HAL2 0.900000E-01 1.00800 0 + 15400 MEMB 63 POPC H9Y HAL2 0.900000E-01 1.00800 0 + 15401 MEMB 63 POPC C310 CTL2 -0.180000 12.0110 0 + 15402 MEMB 63 POPC H10X HAL2 0.900000E-01 1.00800 0 + 15403 MEMB 63 POPC H10Y HAL2 0.900000E-01 1.00800 0 + 15404 MEMB 63 POPC C311 CTL2 -0.180000 12.0110 0 + 15405 MEMB 63 POPC H11X HAL2 0.900000E-01 1.00800 0 + 15406 MEMB 63 POPC H11Y HAL2 0.900000E-01 1.00800 0 + 15407 MEMB 63 POPC C312 CTL2 -0.180000 12.0110 0 + 15408 MEMB 63 POPC H12X HAL2 0.900000E-01 1.00800 0 + 15409 MEMB 63 POPC H12Y HAL2 0.900000E-01 1.00800 0 + 15410 MEMB 63 POPC C313 CTL2 -0.180000 12.0110 0 + 15411 MEMB 63 POPC H13X HAL2 0.900000E-01 1.00800 0 + 15412 MEMB 63 POPC H13Y HAL2 0.900000E-01 1.00800 0 + 15413 MEMB 63 POPC C314 CTL2 -0.180000 12.0110 0 + 15414 MEMB 63 POPC H14X HAL2 0.900000E-01 1.00800 0 + 15415 MEMB 63 POPC H14Y HAL2 0.900000E-01 1.00800 0 + 15416 MEMB 63 POPC C315 CTL2 -0.180000 12.0110 0 + 15417 MEMB 63 POPC H15X HAL2 0.900000E-01 1.00800 0 + 15418 MEMB 63 POPC H15Y HAL2 0.900000E-01 1.00800 0 + 15419 MEMB 63 POPC C316 CTL3 -0.270000 12.0110 0 + 15420 MEMB 63 POPC H16X HAL3 0.900000E-01 1.00800 0 + 15421 MEMB 63 POPC H16Y HAL3 0.900000E-01 1.00800 0 + 15422 MEMB 63 POPC H16Z HAL3 0.900000E-01 1.00800 0 + 15423 MEMB 64 POPC N NTL -0.600000 14.0070 0 + 15424 MEMB 64 POPC C12 CTL2 -0.100000 12.0110 0 + 15425 MEMB 64 POPC H12A HL 0.250000 1.00800 0 + 15426 MEMB 64 POPC H12B HL 0.250000 1.00800 0 + 15427 MEMB 64 POPC C13 CTL5 -0.350000 12.0110 0 + 15428 MEMB 64 POPC H13A HL 0.250000 1.00800 0 + 15429 MEMB 64 POPC H13B HL 0.250000 1.00800 0 + 15430 MEMB 64 POPC H13C HL 0.250000 1.00800 0 + 15431 MEMB 64 POPC C14 CTL5 -0.350000 12.0110 0 + 15432 MEMB 64 POPC H14A HL 0.250000 1.00800 0 + 15433 MEMB 64 POPC H14B HL 0.250000 1.00800 0 + 15434 MEMB 64 POPC H14C HL 0.250000 1.00800 0 + 15435 MEMB 64 POPC C15 CTL5 -0.350000 12.0110 0 + 15436 MEMB 64 POPC H15A HL 0.250000 1.00800 0 + 15437 MEMB 64 POPC H15B HL 0.250000 1.00800 0 + 15438 MEMB 64 POPC H15C HL 0.250000 1.00800 0 + 15439 MEMB 64 POPC C11 CTL2 -0.800000E-01 12.0110 0 + 15440 MEMB 64 POPC H11A HAL2 0.900000E-01 1.00800 0 + 15441 MEMB 64 POPC H11B HAL2 0.900000E-01 1.00800 0 + 15442 MEMB 64 POPC P PL 1.50000 30.9740 0 + 15443 MEMB 64 POPC O13 O2L -0.780000 15.9994 0 + 15444 MEMB 64 POPC O14 O2L -0.780000 15.9994 0 + 15445 MEMB 64 POPC O12 OSLP -0.570000 15.9994 0 + 15446 MEMB 64 POPC O11 OSLP -0.570000 15.9994 0 + 15447 MEMB 64 POPC C1 CTL2 -0.800000E-01 12.0110 0 + 15448 MEMB 64 POPC HA HAL2 0.900000E-01 1.00800 0 + 15449 MEMB 64 POPC HB HAL2 0.900000E-01 1.00800 0 + 15450 MEMB 64 POPC C2 CTL1 0.170000 12.0110 0 + 15451 MEMB 64 POPC HS HAL1 0.900000E-01 1.00800 0 + 15452 MEMB 64 POPC O21 OSL -0.490000 15.9994 0 + 15453 MEMB 64 POPC C21 CL 0.900000 12.0110 0 + 15454 MEMB 64 POPC O22 OBL -0.630000 15.9994 0 + 15455 MEMB 64 POPC C22 CTL2 -0.220000 12.0110 0 + 15456 MEMB 64 POPC H2R HAL2 0.900000E-01 1.00800 0 + 15457 MEMB 64 POPC H2S HAL2 0.900000E-01 1.00800 0 + 15458 MEMB 64 POPC C3 CTL2 0.800000E-01 12.0110 0 + 15459 MEMB 64 POPC HX HAL2 0.900000E-01 1.00800 0 + 15460 MEMB 64 POPC HY HAL2 0.900000E-01 1.00800 0 + 15461 MEMB 64 POPC O31 OSL -0.490000 15.9994 0 + 15462 MEMB 64 POPC C31 CL 0.900000 12.0110 0 + 15463 MEMB 64 POPC O32 OBL -0.630000 15.9994 0 + 15464 MEMB 64 POPC C32 CTL2 -0.220000 12.0110 0 + 15465 MEMB 64 POPC H2X HAL2 0.900000E-01 1.00800 0 + 15466 MEMB 64 POPC H2Y HAL2 0.900000E-01 1.00800 0 + 15467 MEMB 64 POPC C23 CTL2 -0.180000 12.0110 0 + 15468 MEMB 64 POPC H3R HAL2 0.900000E-01 1.00800 0 + 15469 MEMB 64 POPC H3S HAL2 0.900000E-01 1.00800 0 + 15470 MEMB 64 POPC C24 CTL2 -0.180000 12.0110 0 + 15471 MEMB 64 POPC H4R HAL2 0.900000E-01 1.00800 0 + 15472 MEMB 64 POPC H4S HAL2 0.900000E-01 1.00800 0 + 15473 MEMB 64 POPC C25 CTL2 -0.180000 12.0110 0 + 15474 MEMB 64 POPC H5R HAL2 0.900000E-01 1.00800 0 + 15475 MEMB 64 POPC H5S HAL2 0.900000E-01 1.00800 0 + 15476 MEMB 64 POPC C26 CTL2 -0.180000 12.0110 0 + 15477 MEMB 64 POPC H6R HAL2 0.900000E-01 1.00800 0 + 15478 MEMB 64 POPC H6S HAL2 0.900000E-01 1.00800 0 + 15479 MEMB 64 POPC C27 CTL2 -0.180000 12.0110 0 + 15480 MEMB 64 POPC H7R HAL2 0.900000E-01 1.00800 0 + 15481 MEMB 64 POPC H7S HAL2 0.900000E-01 1.00800 0 + 15482 MEMB 64 POPC C28 CTL2 -0.180000 12.0110 0 + 15483 MEMB 64 POPC H8R HAL2 0.900000E-01 1.00800 0 + 15484 MEMB 64 POPC H8S HAL2 0.900000E-01 1.00800 0 + 15485 MEMB 64 POPC C29 CEL1 -0.150000 12.0110 0 + 15486 MEMB 64 POPC H91 HEL1 0.150000 1.00800 0 + 15487 MEMB 64 POPC C210 CEL1 -0.150000 12.0110 0 + 15488 MEMB 64 POPC H101 HEL1 0.150000 1.00800 0 + 15489 MEMB 64 POPC C211 CTL2 -0.180000 12.0110 0 + 15490 MEMB 64 POPC H11R HAL2 0.900000E-01 1.00800 0 + 15491 MEMB 64 POPC H11S HAL2 0.900000E-01 1.00800 0 + 15492 MEMB 64 POPC C212 CTL2 -0.180000 12.0110 0 + 15493 MEMB 64 POPC H12R HAL2 0.900000E-01 1.00800 0 + 15494 MEMB 64 POPC H12S HAL2 0.900000E-01 1.00800 0 + 15495 MEMB 64 POPC C213 CTL2 -0.180000 12.0110 0 + 15496 MEMB 64 POPC H13R HAL2 0.900000E-01 1.00800 0 + 15497 MEMB 64 POPC H13S HAL2 0.900000E-01 1.00800 0 + 15498 MEMB 64 POPC C214 CTL2 -0.180000 12.0110 0 + 15499 MEMB 64 POPC H14R HAL2 0.900000E-01 1.00800 0 + 15500 MEMB 64 POPC H14S HAL2 0.900000E-01 1.00800 0 + 15501 MEMB 64 POPC C215 CTL2 -0.180000 12.0110 0 + 15502 MEMB 64 POPC H15R HAL2 0.900000E-01 1.00800 0 + 15503 MEMB 64 POPC H15S HAL2 0.900000E-01 1.00800 0 + 15504 MEMB 64 POPC C216 CTL2 -0.180000 12.0110 0 + 15505 MEMB 64 POPC H16R HAL2 0.900000E-01 1.00800 0 + 15506 MEMB 64 POPC H16S HAL2 0.900000E-01 1.00800 0 + 15507 MEMB 64 POPC C217 CTL2 -0.180000 12.0110 0 + 15508 MEMB 64 POPC H17R HAL2 0.900000E-01 1.00800 0 + 15509 MEMB 64 POPC H17S HAL2 0.900000E-01 1.00800 0 + 15510 MEMB 64 POPC C218 CTL3 -0.270000 12.0110 0 + 15511 MEMB 64 POPC H18R HAL3 0.900000E-01 1.00800 0 + 15512 MEMB 64 POPC H18S HAL3 0.900000E-01 1.00800 0 + 15513 MEMB 64 POPC H18T HAL3 0.900000E-01 1.00800 0 + 15514 MEMB 64 POPC C33 CTL2 -0.180000 12.0110 0 + 15515 MEMB 64 POPC H3X HAL2 0.900000E-01 1.00800 0 + 15516 MEMB 64 POPC H3Y HAL2 0.900000E-01 1.00800 0 + 15517 MEMB 64 POPC C34 CTL2 -0.180000 12.0110 0 + 15518 MEMB 64 POPC H4X HAL2 0.900000E-01 1.00800 0 + 15519 MEMB 64 POPC H4Y HAL2 0.900000E-01 1.00800 0 + 15520 MEMB 64 POPC C35 CTL2 -0.180000 12.0110 0 + 15521 MEMB 64 POPC H5X HAL2 0.900000E-01 1.00800 0 + 15522 MEMB 64 POPC H5Y HAL2 0.900000E-01 1.00800 0 + 15523 MEMB 64 POPC C36 CTL2 -0.180000 12.0110 0 + 15524 MEMB 64 POPC H6X HAL2 0.900000E-01 1.00800 0 + 15525 MEMB 64 POPC H6Y HAL2 0.900000E-01 1.00800 0 + 15526 MEMB 64 POPC C37 CTL2 -0.180000 12.0110 0 + 15527 MEMB 64 POPC H7X HAL2 0.900000E-01 1.00800 0 + 15528 MEMB 64 POPC H7Y HAL2 0.900000E-01 1.00800 0 + 15529 MEMB 64 POPC C38 CTL2 -0.180000 12.0110 0 + 15530 MEMB 64 POPC H8X HAL2 0.900000E-01 1.00800 0 + 15531 MEMB 64 POPC H8Y HAL2 0.900000E-01 1.00800 0 + 15532 MEMB 64 POPC C39 CTL2 -0.180000 12.0110 0 + 15533 MEMB 64 POPC H9X HAL2 0.900000E-01 1.00800 0 + 15534 MEMB 64 POPC H9Y HAL2 0.900000E-01 1.00800 0 + 15535 MEMB 64 POPC C310 CTL2 -0.180000 12.0110 0 + 15536 MEMB 64 POPC H10X HAL2 0.900000E-01 1.00800 0 + 15537 MEMB 64 POPC H10Y HAL2 0.900000E-01 1.00800 0 + 15538 MEMB 64 POPC C311 CTL2 -0.180000 12.0110 0 + 15539 MEMB 64 POPC H11X HAL2 0.900000E-01 1.00800 0 + 15540 MEMB 64 POPC H11Y HAL2 0.900000E-01 1.00800 0 + 15541 MEMB 64 POPC C312 CTL2 -0.180000 12.0110 0 + 15542 MEMB 64 POPC H12X HAL2 0.900000E-01 1.00800 0 + 15543 MEMB 64 POPC H12Y HAL2 0.900000E-01 1.00800 0 + 15544 MEMB 64 POPC C313 CTL2 -0.180000 12.0110 0 + 15545 MEMB 64 POPC H13X HAL2 0.900000E-01 1.00800 0 + 15546 MEMB 64 POPC H13Y HAL2 0.900000E-01 1.00800 0 + 15547 MEMB 64 POPC C314 CTL2 -0.180000 12.0110 0 + 15548 MEMB 64 POPC H14X HAL2 0.900000E-01 1.00800 0 + 15549 MEMB 64 POPC H14Y HAL2 0.900000E-01 1.00800 0 + 15550 MEMB 64 POPC C315 CTL2 -0.180000 12.0110 0 + 15551 MEMB 64 POPC H15X HAL2 0.900000E-01 1.00800 0 + 15552 MEMB 64 POPC H15Y HAL2 0.900000E-01 1.00800 0 + 15553 MEMB 64 POPC C316 CTL3 -0.270000 12.0110 0 + 15554 MEMB 64 POPC H16X HAL3 0.900000E-01 1.00800 0 + 15555 MEMB 64 POPC H16Y HAL3 0.900000E-01 1.00800 0 + 15556 MEMB 64 POPC H16Z HAL3 0.900000E-01 1.00800 0 + 15557 MEMB 65 POPC N NTL -0.600000 14.0070 0 + 15558 MEMB 65 POPC C12 CTL2 -0.100000 12.0110 0 + 15559 MEMB 65 POPC H12A HL 0.250000 1.00800 0 + 15560 MEMB 65 POPC H12B HL 0.250000 1.00800 0 + 15561 MEMB 65 POPC C13 CTL5 -0.350000 12.0110 0 + 15562 MEMB 65 POPC H13A HL 0.250000 1.00800 0 + 15563 MEMB 65 POPC H13B HL 0.250000 1.00800 0 + 15564 MEMB 65 POPC H13C HL 0.250000 1.00800 0 + 15565 MEMB 65 POPC C14 CTL5 -0.350000 12.0110 0 + 15566 MEMB 65 POPC H14A HL 0.250000 1.00800 0 + 15567 MEMB 65 POPC H14B HL 0.250000 1.00800 0 + 15568 MEMB 65 POPC H14C HL 0.250000 1.00800 0 + 15569 MEMB 65 POPC C15 CTL5 -0.350000 12.0110 0 + 15570 MEMB 65 POPC H15A HL 0.250000 1.00800 0 + 15571 MEMB 65 POPC H15B HL 0.250000 1.00800 0 + 15572 MEMB 65 POPC H15C HL 0.250000 1.00800 0 + 15573 MEMB 65 POPC C11 CTL2 -0.800000E-01 12.0110 0 + 15574 MEMB 65 POPC H11A HAL2 0.900000E-01 1.00800 0 + 15575 MEMB 65 POPC H11B HAL2 0.900000E-01 1.00800 0 + 15576 MEMB 65 POPC P PL 1.50000 30.9740 0 + 15577 MEMB 65 POPC O13 O2L -0.780000 15.9994 0 + 15578 MEMB 65 POPC O14 O2L -0.780000 15.9994 0 + 15579 MEMB 65 POPC O12 OSLP -0.570000 15.9994 0 + 15580 MEMB 65 POPC O11 OSLP -0.570000 15.9994 0 + 15581 MEMB 65 POPC C1 CTL2 -0.800000E-01 12.0110 0 + 15582 MEMB 65 POPC HA HAL2 0.900000E-01 1.00800 0 + 15583 MEMB 65 POPC HB HAL2 0.900000E-01 1.00800 0 + 15584 MEMB 65 POPC C2 CTL1 0.170000 12.0110 0 + 15585 MEMB 65 POPC HS HAL1 0.900000E-01 1.00800 0 + 15586 MEMB 65 POPC O21 OSL -0.490000 15.9994 0 + 15587 MEMB 65 POPC C21 CL 0.900000 12.0110 0 + 15588 MEMB 65 POPC O22 OBL -0.630000 15.9994 0 + 15589 MEMB 65 POPC C22 CTL2 -0.220000 12.0110 0 + 15590 MEMB 65 POPC H2R HAL2 0.900000E-01 1.00800 0 + 15591 MEMB 65 POPC H2S HAL2 0.900000E-01 1.00800 0 + 15592 MEMB 65 POPC C3 CTL2 0.800000E-01 12.0110 0 + 15593 MEMB 65 POPC HX HAL2 0.900000E-01 1.00800 0 + 15594 MEMB 65 POPC HY HAL2 0.900000E-01 1.00800 0 + 15595 MEMB 65 POPC O31 OSL -0.490000 15.9994 0 + 15596 MEMB 65 POPC C31 CL 0.900000 12.0110 0 + 15597 MEMB 65 POPC O32 OBL -0.630000 15.9994 0 + 15598 MEMB 65 POPC C32 CTL2 -0.220000 12.0110 0 + 15599 MEMB 65 POPC H2X HAL2 0.900000E-01 1.00800 0 + 15600 MEMB 65 POPC H2Y HAL2 0.900000E-01 1.00800 0 + 15601 MEMB 65 POPC C23 CTL2 -0.180000 12.0110 0 + 15602 MEMB 65 POPC H3R HAL2 0.900000E-01 1.00800 0 + 15603 MEMB 65 POPC H3S HAL2 0.900000E-01 1.00800 0 + 15604 MEMB 65 POPC C24 CTL2 -0.180000 12.0110 0 + 15605 MEMB 65 POPC H4R HAL2 0.900000E-01 1.00800 0 + 15606 MEMB 65 POPC H4S HAL2 0.900000E-01 1.00800 0 + 15607 MEMB 65 POPC C25 CTL2 -0.180000 12.0110 0 + 15608 MEMB 65 POPC H5R HAL2 0.900000E-01 1.00800 0 + 15609 MEMB 65 POPC H5S HAL2 0.900000E-01 1.00800 0 + 15610 MEMB 65 POPC C26 CTL2 -0.180000 12.0110 0 + 15611 MEMB 65 POPC H6R HAL2 0.900000E-01 1.00800 0 + 15612 MEMB 65 POPC H6S HAL2 0.900000E-01 1.00800 0 + 15613 MEMB 65 POPC C27 CTL2 -0.180000 12.0110 0 + 15614 MEMB 65 POPC H7R HAL2 0.900000E-01 1.00800 0 + 15615 MEMB 65 POPC H7S HAL2 0.900000E-01 1.00800 0 + 15616 MEMB 65 POPC C28 CTL2 -0.180000 12.0110 0 + 15617 MEMB 65 POPC H8R HAL2 0.900000E-01 1.00800 0 + 15618 MEMB 65 POPC H8S HAL2 0.900000E-01 1.00800 0 + 15619 MEMB 65 POPC C29 CEL1 -0.150000 12.0110 0 + 15620 MEMB 65 POPC H91 HEL1 0.150000 1.00800 0 + 15621 MEMB 65 POPC C210 CEL1 -0.150000 12.0110 0 + 15622 MEMB 65 POPC H101 HEL1 0.150000 1.00800 0 + 15623 MEMB 65 POPC C211 CTL2 -0.180000 12.0110 0 + 15624 MEMB 65 POPC H11R HAL2 0.900000E-01 1.00800 0 + 15625 MEMB 65 POPC H11S HAL2 0.900000E-01 1.00800 0 + 15626 MEMB 65 POPC C212 CTL2 -0.180000 12.0110 0 + 15627 MEMB 65 POPC H12R HAL2 0.900000E-01 1.00800 0 + 15628 MEMB 65 POPC H12S HAL2 0.900000E-01 1.00800 0 + 15629 MEMB 65 POPC C213 CTL2 -0.180000 12.0110 0 + 15630 MEMB 65 POPC H13R HAL2 0.900000E-01 1.00800 0 + 15631 MEMB 65 POPC H13S HAL2 0.900000E-01 1.00800 0 + 15632 MEMB 65 POPC C214 CTL2 -0.180000 12.0110 0 + 15633 MEMB 65 POPC H14R HAL2 0.900000E-01 1.00800 0 + 15634 MEMB 65 POPC H14S HAL2 0.900000E-01 1.00800 0 + 15635 MEMB 65 POPC C215 CTL2 -0.180000 12.0110 0 + 15636 MEMB 65 POPC H15R HAL2 0.900000E-01 1.00800 0 + 15637 MEMB 65 POPC H15S HAL2 0.900000E-01 1.00800 0 + 15638 MEMB 65 POPC C216 CTL2 -0.180000 12.0110 0 + 15639 MEMB 65 POPC H16R HAL2 0.900000E-01 1.00800 0 + 15640 MEMB 65 POPC H16S HAL2 0.900000E-01 1.00800 0 + 15641 MEMB 65 POPC C217 CTL2 -0.180000 12.0110 0 + 15642 MEMB 65 POPC H17R HAL2 0.900000E-01 1.00800 0 + 15643 MEMB 65 POPC H17S HAL2 0.900000E-01 1.00800 0 + 15644 MEMB 65 POPC C218 CTL3 -0.270000 12.0110 0 + 15645 MEMB 65 POPC H18R HAL3 0.900000E-01 1.00800 0 + 15646 MEMB 65 POPC H18S HAL3 0.900000E-01 1.00800 0 + 15647 MEMB 65 POPC H18T HAL3 0.900000E-01 1.00800 0 + 15648 MEMB 65 POPC C33 CTL2 -0.180000 12.0110 0 + 15649 MEMB 65 POPC H3X HAL2 0.900000E-01 1.00800 0 + 15650 MEMB 65 POPC H3Y HAL2 0.900000E-01 1.00800 0 + 15651 MEMB 65 POPC C34 CTL2 -0.180000 12.0110 0 + 15652 MEMB 65 POPC H4X HAL2 0.900000E-01 1.00800 0 + 15653 MEMB 65 POPC H4Y HAL2 0.900000E-01 1.00800 0 + 15654 MEMB 65 POPC C35 CTL2 -0.180000 12.0110 0 + 15655 MEMB 65 POPC H5X HAL2 0.900000E-01 1.00800 0 + 15656 MEMB 65 POPC H5Y HAL2 0.900000E-01 1.00800 0 + 15657 MEMB 65 POPC C36 CTL2 -0.180000 12.0110 0 + 15658 MEMB 65 POPC H6X HAL2 0.900000E-01 1.00800 0 + 15659 MEMB 65 POPC H6Y HAL2 0.900000E-01 1.00800 0 + 15660 MEMB 65 POPC C37 CTL2 -0.180000 12.0110 0 + 15661 MEMB 65 POPC H7X HAL2 0.900000E-01 1.00800 0 + 15662 MEMB 65 POPC H7Y HAL2 0.900000E-01 1.00800 0 + 15663 MEMB 65 POPC C38 CTL2 -0.180000 12.0110 0 + 15664 MEMB 65 POPC H8X HAL2 0.900000E-01 1.00800 0 + 15665 MEMB 65 POPC H8Y HAL2 0.900000E-01 1.00800 0 + 15666 MEMB 65 POPC C39 CTL2 -0.180000 12.0110 0 + 15667 MEMB 65 POPC H9X HAL2 0.900000E-01 1.00800 0 + 15668 MEMB 65 POPC H9Y HAL2 0.900000E-01 1.00800 0 + 15669 MEMB 65 POPC C310 CTL2 -0.180000 12.0110 0 + 15670 MEMB 65 POPC H10X HAL2 0.900000E-01 1.00800 0 + 15671 MEMB 65 POPC H10Y HAL2 0.900000E-01 1.00800 0 + 15672 MEMB 65 POPC C311 CTL2 -0.180000 12.0110 0 + 15673 MEMB 65 POPC H11X HAL2 0.900000E-01 1.00800 0 + 15674 MEMB 65 POPC H11Y HAL2 0.900000E-01 1.00800 0 + 15675 MEMB 65 POPC C312 CTL2 -0.180000 12.0110 0 + 15676 MEMB 65 POPC H12X HAL2 0.900000E-01 1.00800 0 + 15677 MEMB 65 POPC H12Y HAL2 0.900000E-01 1.00800 0 + 15678 MEMB 65 POPC C313 CTL2 -0.180000 12.0110 0 + 15679 MEMB 65 POPC H13X HAL2 0.900000E-01 1.00800 0 + 15680 MEMB 65 POPC H13Y HAL2 0.900000E-01 1.00800 0 + 15681 MEMB 65 POPC C314 CTL2 -0.180000 12.0110 0 + 15682 MEMB 65 POPC H14X HAL2 0.900000E-01 1.00800 0 + 15683 MEMB 65 POPC H14Y HAL2 0.900000E-01 1.00800 0 + 15684 MEMB 65 POPC C315 CTL2 -0.180000 12.0110 0 + 15685 MEMB 65 POPC H15X HAL2 0.900000E-01 1.00800 0 + 15686 MEMB 65 POPC H15Y HAL2 0.900000E-01 1.00800 0 + 15687 MEMB 65 POPC C316 CTL3 -0.270000 12.0110 0 + 15688 MEMB 65 POPC H16X HAL3 0.900000E-01 1.00800 0 + 15689 MEMB 65 POPC H16Y HAL3 0.900000E-01 1.00800 0 + 15690 MEMB 65 POPC H16Z HAL3 0.900000E-01 1.00800 0 + 15691 MEMB 66 POPC N NTL -0.600000 14.0070 0 + 15692 MEMB 66 POPC C12 CTL2 -0.100000 12.0110 0 + 15693 MEMB 66 POPC H12A HL 0.250000 1.00800 0 + 15694 MEMB 66 POPC H12B HL 0.250000 1.00800 0 + 15695 MEMB 66 POPC C13 CTL5 -0.350000 12.0110 0 + 15696 MEMB 66 POPC H13A HL 0.250000 1.00800 0 + 15697 MEMB 66 POPC H13B HL 0.250000 1.00800 0 + 15698 MEMB 66 POPC H13C HL 0.250000 1.00800 0 + 15699 MEMB 66 POPC C14 CTL5 -0.350000 12.0110 0 + 15700 MEMB 66 POPC H14A HL 0.250000 1.00800 0 + 15701 MEMB 66 POPC H14B HL 0.250000 1.00800 0 + 15702 MEMB 66 POPC H14C HL 0.250000 1.00800 0 + 15703 MEMB 66 POPC C15 CTL5 -0.350000 12.0110 0 + 15704 MEMB 66 POPC H15A HL 0.250000 1.00800 0 + 15705 MEMB 66 POPC H15B HL 0.250000 1.00800 0 + 15706 MEMB 66 POPC H15C HL 0.250000 1.00800 0 + 15707 MEMB 66 POPC C11 CTL2 -0.800000E-01 12.0110 0 + 15708 MEMB 66 POPC H11A HAL2 0.900000E-01 1.00800 0 + 15709 MEMB 66 POPC H11B HAL2 0.900000E-01 1.00800 0 + 15710 MEMB 66 POPC P PL 1.50000 30.9740 0 + 15711 MEMB 66 POPC O13 O2L -0.780000 15.9994 0 + 15712 MEMB 66 POPC O14 O2L -0.780000 15.9994 0 + 15713 MEMB 66 POPC O12 OSLP -0.570000 15.9994 0 + 15714 MEMB 66 POPC O11 OSLP -0.570000 15.9994 0 + 15715 MEMB 66 POPC C1 CTL2 -0.800000E-01 12.0110 0 + 15716 MEMB 66 POPC HA HAL2 0.900000E-01 1.00800 0 + 15717 MEMB 66 POPC HB HAL2 0.900000E-01 1.00800 0 + 15718 MEMB 66 POPC C2 CTL1 0.170000 12.0110 0 + 15719 MEMB 66 POPC HS HAL1 0.900000E-01 1.00800 0 + 15720 MEMB 66 POPC O21 OSL -0.490000 15.9994 0 + 15721 MEMB 66 POPC C21 CL 0.900000 12.0110 0 + 15722 MEMB 66 POPC O22 OBL -0.630000 15.9994 0 + 15723 MEMB 66 POPC C22 CTL2 -0.220000 12.0110 0 + 15724 MEMB 66 POPC H2R HAL2 0.900000E-01 1.00800 0 + 15725 MEMB 66 POPC H2S HAL2 0.900000E-01 1.00800 0 + 15726 MEMB 66 POPC C3 CTL2 0.800000E-01 12.0110 0 + 15727 MEMB 66 POPC HX HAL2 0.900000E-01 1.00800 0 + 15728 MEMB 66 POPC HY HAL2 0.900000E-01 1.00800 0 + 15729 MEMB 66 POPC O31 OSL -0.490000 15.9994 0 + 15730 MEMB 66 POPC C31 CL 0.900000 12.0110 0 + 15731 MEMB 66 POPC O32 OBL -0.630000 15.9994 0 + 15732 MEMB 66 POPC C32 CTL2 -0.220000 12.0110 0 + 15733 MEMB 66 POPC H2X HAL2 0.900000E-01 1.00800 0 + 15734 MEMB 66 POPC H2Y HAL2 0.900000E-01 1.00800 0 + 15735 MEMB 66 POPC C23 CTL2 -0.180000 12.0110 0 + 15736 MEMB 66 POPC H3R HAL2 0.900000E-01 1.00800 0 + 15737 MEMB 66 POPC H3S HAL2 0.900000E-01 1.00800 0 + 15738 MEMB 66 POPC C24 CTL2 -0.180000 12.0110 0 + 15739 MEMB 66 POPC H4R HAL2 0.900000E-01 1.00800 0 + 15740 MEMB 66 POPC H4S HAL2 0.900000E-01 1.00800 0 + 15741 MEMB 66 POPC C25 CTL2 -0.180000 12.0110 0 + 15742 MEMB 66 POPC H5R HAL2 0.900000E-01 1.00800 0 + 15743 MEMB 66 POPC H5S HAL2 0.900000E-01 1.00800 0 + 15744 MEMB 66 POPC C26 CTL2 -0.180000 12.0110 0 + 15745 MEMB 66 POPC H6R HAL2 0.900000E-01 1.00800 0 + 15746 MEMB 66 POPC H6S HAL2 0.900000E-01 1.00800 0 + 15747 MEMB 66 POPC C27 CTL2 -0.180000 12.0110 0 + 15748 MEMB 66 POPC H7R HAL2 0.900000E-01 1.00800 0 + 15749 MEMB 66 POPC H7S HAL2 0.900000E-01 1.00800 0 + 15750 MEMB 66 POPC C28 CTL2 -0.180000 12.0110 0 + 15751 MEMB 66 POPC H8R HAL2 0.900000E-01 1.00800 0 + 15752 MEMB 66 POPC H8S HAL2 0.900000E-01 1.00800 0 + 15753 MEMB 66 POPC C29 CEL1 -0.150000 12.0110 0 + 15754 MEMB 66 POPC H91 HEL1 0.150000 1.00800 0 + 15755 MEMB 66 POPC C210 CEL1 -0.150000 12.0110 0 + 15756 MEMB 66 POPC H101 HEL1 0.150000 1.00800 0 + 15757 MEMB 66 POPC C211 CTL2 -0.180000 12.0110 0 + 15758 MEMB 66 POPC H11R HAL2 0.900000E-01 1.00800 0 + 15759 MEMB 66 POPC H11S HAL2 0.900000E-01 1.00800 0 + 15760 MEMB 66 POPC C212 CTL2 -0.180000 12.0110 0 + 15761 MEMB 66 POPC H12R HAL2 0.900000E-01 1.00800 0 + 15762 MEMB 66 POPC H12S HAL2 0.900000E-01 1.00800 0 + 15763 MEMB 66 POPC C213 CTL2 -0.180000 12.0110 0 + 15764 MEMB 66 POPC H13R HAL2 0.900000E-01 1.00800 0 + 15765 MEMB 66 POPC H13S HAL2 0.900000E-01 1.00800 0 + 15766 MEMB 66 POPC C214 CTL2 -0.180000 12.0110 0 + 15767 MEMB 66 POPC H14R HAL2 0.900000E-01 1.00800 0 + 15768 MEMB 66 POPC H14S HAL2 0.900000E-01 1.00800 0 + 15769 MEMB 66 POPC C215 CTL2 -0.180000 12.0110 0 + 15770 MEMB 66 POPC H15R HAL2 0.900000E-01 1.00800 0 + 15771 MEMB 66 POPC H15S HAL2 0.900000E-01 1.00800 0 + 15772 MEMB 66 POPC C216 CTL2 -0.180000 12.0110 0 + 15773 MEMB 66 POPC H16R HAL2 0.900000E-01 1.00800 0 + 15774 MEMB 66 POPC H16S HAL2 0.900000E-01 1.00800 0 + 15775 MEMB 66 POPC C217 CTL2 -0.180000 12.0110 0 + 15776 MEMB 66 POPC H17R HAL2 0.900000E-01 1.00800 0 + 15777 MEMB 66 POPC H17S HAL2 0.900000E-01 1.00800 0 + 15778 MEMB 66 POPC C218 CTL3 -0.270000 12.0110 0 + 15779 MEMB 66 POPC H18R HAL3 0.900000E-01 1.00800 0 + 15780 MEMB 66 POPC H18S HAL3 0.900000E-01 1.00800 0 + 15781 MEMB 66 POPC H18T HAL3 0.900000E-01 1.00800 0 + 15782 MEMB 66 POPC C33 CTL2 -0.180000 12.0110 0 + 15783 MEMB 66 POPC H3X HAL2 0.900000E-01 1.00800 0 + 15784 MEMB 66 POPC H3Y HAL2 0.900000E-01 1.00800 0 + 15785 MEMB 66 POPC C34 CTL2 -0.180000 12.0110 0 + 15786 MEMB 66 POPC H4X HAL2 0.900000E-01 1.00800 0 + 15787 MEMB 66 POPC H4Y HAL2 0.900000E-01 1.00800 0 + 15788 MEMB 66 POPC C35 CTL2 -0.180000 12.0110 0 + 15789 MEMB 66 POPC H5X HAL2 0.900000E-01 1.00800 0 + 15790 MEMB 66 POPC H5Y HAL2 0.900000E-01 1.00800 0 + 15791 MEMB 66 POPC C36 CTL2 -0.180000 12.0110 0 + 15792 MEMB 66 POPC H6X HAL2 0.900000E-01 1.00800 0 + 15793 MEMB 66 POPC H6Y HAL2 0.900000E-01 1.00800 0 + 15794 MEMB 66 POPC C37 CTL2 -0.180000 12.0110 0 + 15795 MEMB 66 POPC H7X HAL2 0.900000E-01 1.00800 0 + 15796 MEMB 66 POPC H7Y HAL2 0.900000E-01 1.00800 0 + 15797 MEMB 66 POPC C38 CTL2 -0.180000 12.0110 0 + 15798 MEMB 66 POPC H8X HAL2 0.900000E-01 1.00800 0 + 15799 MEMB 66 POPC H8Y HAL2 0.900000E-01 1.00800 0 + 15800 MEMB 66 POPC C39 CTL2 -0.180000 12.0110 0 + 15801 MEMB 66 POPC H9X HAL2 0.900000E-01 1.00800 0 + 15802 MEMB 66 POPC H9Y HAL2 0.900000E-01 1.00800 0 + 15803 MEMB 66 POPC C310 CTL2 -0.180000 12.0110 0 + 15804 MEMB 66 POPC H10X HAL2 0.900000E-01 1.00800 0 + 15805 MEMB 66 POPC H10Y HAL2 0.900000E-01 1.00800 0 + 15806 MEMB 66 POPC C311 CTL2 -0.180000 12.0110 0 + 15807 MEMB 66 POPC H11X HAL2 0.900000E-01 1.00800 0 + 15808 MEMB 66 POPC H11Y HAL2 0.900000E-01 1.00800 0 + 15809 MEMB 66 POPC C312 CTL2 -0.180000 12.0110 0 + 15810 MEMB 66 POPC H12X HAL2 0.900000E-01 1.00800 0 + 15811 MEMB 66 POPC H12Y HAL2 0.900000E-01 1.00800 0 + 15812 MEMB 66 POPC C313 CTL2 -0.180000 12.0110 0 + 15813 MEMB 66 POPC H13X HAL2 0.900000E-01 1.00800 0 + 15814 MEMB 66 POPC H13Y HAL2 0.900000E-01 1.00800 0 + 15815 MEMB 66 POPC C314 CTL2 -0.180000 12.0110 0 + 15816 MEMB 66 POPC H14X HAL2 0.900000E-01 1.00800 0 + 15817 MEMB 66 POPC H14Y HAL2 0.900000E-01 1.00800 0 + 15818 MEMB 66 POPC C315 CTL2 -0.180000 12.0110 0 + 15819 MEMB 66 POPC H15X HAL2 0.900000E-01 1.00800 0 + 15820 MEMB 66 POPC H15Y HAL2 0.900000E-01 1.00800 0 + 15821 MEMB 66 POPC C316 CTL3 -0.270000 12.0110 0 + 15822 MEMB 66 POPC H16X HAL3 0.900000E-01 1.00800 0 + 15823 MEMB 66 POPC H16Y HAL3 0.900000E-01 1.00800 0 + 15824 MEMB 66 POPC H16Z HAL3 0.900000E-01 1.00800 0 + 15825 MEMB 67 POPC N NTL -0.600000 14.0070 0 + 15826 MEMB 67 POPC C12 CTL2 -0.100000 12.0110 0 + 15827 MEMB 67 POPC H12A HL 0.250000 1.00800 0 + 15828 MEMB 67 POPC H12B HL 0.250000 1.00800 0 + 15829 MEMB 67 POPC C13 CTL5 -0.350000 12.0110 0 + 15830 MEMB 67 POPC H13A HL 0.250000 1.00800 0 + 15831 MEMB 67 POPC H13B HL 0.250000 1.00800 0 + 15832 MEMB 67 POPC H13C HL 0.250000 1.00800 0 + 15833 MEMB 67 POPC C14 CTL5 -0.350000 12.0110 0 + 15834 MEMB 67 POPC H14A HL 0.250000 1.00800 0 + 15835 MEMB 67 POPC H14B HL 0.250000 1.00800 0 + 15836 MEMB 67 POPC H14C HL 0.250000 1.00800 0 + 15837 MEMB 67 POPC C15 CTL5 -0.350000 12.0110 0 + 15838 MEMB 67 POPC H15A HL 0.250000 1.00800 0 + 15839 MEMB 67 POPC H15B HL 0.250000 1.00800 0 + 15840 MEMB 67 POPC H15C HL 0.250000 1.00800 0 + 15841 MEMB 67 POPC C11 CTL2 -0.800000E-01 12.0110 0 + 15842 MEMB 67 POPC H11A HAL2 0.900000E-01 1.00800 0 + 15843 MEMB 67 POPC H11B HAL2 0.900000E-01 1.00800 0 + 15844 MEMB 67 POPC P PL 1.50000 30.9740 0 + 15845 MEMB 67 POPC O13 O2L -0.780000 15.9994 0 + 15846 MEMB 67 POPC O14 O2L -0.780000 15.9994 0 + 15847 MEMB 67 POPC O12 OSLP -0.570000 15.9994 0 + 15848 MEMB 67 POPC O11 OSLP -0.570000 15.9994 0 + 15849 MEMB 67 POPC C1 CTL2 -0.800000E-01 12.0110 0 + 15850 MEMB 67 POPC HA HAL2 0.900000E-01 1.00800 0 + 15851 MEMB 67 POPC HB HAL2 0.900000E-01 1.00800 0 + 15852 MEMB 67 POPC C2 CTL1 0.170000 12.0110 0 + 15853 MEMB 67 POPC HS HAL1 0.900000E-01 1.00800 0 + 15854 MEMB 67 POPC O21 OSL -0.490000 15.9994 0 + 15855 MEMB 67 POPC C21 CL 0.900000 12.0110 0 + 15856 MEMB 67 POPC O22 OBL -0.630000 15.9994 0 + 15857 MEMB 67 POPC C22 CTL2 -0.220000 12.0110 0 + 15858 MEMB 67 POPC H2R HAL2 0.900000E-01 1.00800 0 + 15859 MEMB 67 POPC H2S HAL2 0.900000E-01 1.00800 0 + 15860 MEMB 67 POPC C3 CTL2 0.800000E-01 12.0110 0 + 15861 MEMB 67 POPC HX HAL2 0.900000E-01 1.00800 0 + 15862 MEMB 67 POPC HY HAL2 0.900000E-01 1.00800 0 + 15863 MEMB 67 POPC O31 OSL -0.490000 15.9994 0 + 15864 MEMB 67 POPC C31 CL 0.900000 12.0110 0 + 15865 MEMB 67 POPC O32 OBL -0.630000 15.9994 0 + 15866 MEMB 67 POPC C32 CTL2 -0.220000 12.0110 0 + 15867 MEMB 67 POPC H2X HAL2 0.900000E-01 1.00800 0 + 15868 MEMB 67 POPC H2Y HAL2 0.900000E-01 1.00800 0 + 15869 MEMB 67 POPC C23 CTL2 -0.180000 12.0110 0 + 15870 MEMB 67 POPC H3R HAL2 0.900000E-01 1.00800 0 + 15871 MEMB 67 POPC H3S HAL2 0.900000E-01 1.00800 0 + 15872 MEMB 67 POPC C24 CTL2 -0.180000 12.0110 0 + 15873 MEMB 67 POPC H4R HAL2 0.900000E-01 1.00800 0 + 15874 MEMB 67 POPC H4S HAL2 0.900000E-01 1.00800 0 + 15875 MEMB 67 POPC C25 CTL2 -0.180000 12.0110 0 + 15876 MEMB 67 POPC H5R HAL2 0.900000E-01 1.00800 0 + 15877 MEMB 67 POPC H5S HAL2 0.900000E-01 1.00800 0 + 15878 MEMB 67 POPC C26 CTL2 -0.180000 12.0110 0 + 15879 MEMB 67 POPC H6R HAL2 0.900000E-01 1.00800 0 + 15880 MEMB 67 POPC H6S HAL2 0.900000E-01 1.00800 0 + 15881 MEMB 67 POPC C27 CTL2 -0.180000 12.0110 0 + 15882 MEMB 67 POPC H7R HAL2 0.900000E-01 1.00800 0 + 15883 MEMB 67 POPC H7S HAL2 0.900000E-01 1.00800 0 + 15884 MEMB 67 POPC C28 CTL2 -0.180000 12.0110 0 + 15885 MEMB 67 POPC H8R HAL2 0.900000E-01 1.00800 0 + 15886 MEMB 67 POPC H8S HAL2 0.900000E-01 1.00800 0 + 15887 MEMB 67 POPC C29 CEL1 -0.150000 12.0110 0 + 15888 MEMB 67 POPC H91 HEL1 0.150000 1.00800 0 + 15889 MEMB 67 POPC C210 CEL1 -0.150000 12.0110 0 + 15890 MEMB 67 POPC H101 HEL1 0.150000 1.00800 0 + 15891 MEMB 67 POPC C211 CTL2 -0.180000 12.0110 0 + 15892 MEMB 67 POPC H11R HAL2 0.900000E-01 1.00800 0 + 15893 MEMB 67 POPC H11S HAL2 0.900000E-01 1.00800 0 + 15894 MEMB 67 POPC C212 CTL2 -0.180000 12.0110 0 + 15895 MEMB 67 POPC H12R HAL2 0.900000E-01 1.00800 0 + 15896 MEMB 67 POPC H12S HAL2 0.900000E-01 1.00800 0 + 15897 MEMB 67 POPC C213 CTL2 -0.180000 12.0110 0 + 15898 MEMB 67 POPC H13R HAL2 0.900000E-01 1.00800 0 + 15899 MEMB 67 POPC H13S HAL2 0.900000E-01 1.00800 0 + 15900 MEMB 67 POPC C214 CTL2 -0.180000 12.0110 0 + 15901 MEMB 67 POPC H14R HAL2 0.900000E-01 1.00800 0 + 15902 MEMB 67 POPC H14S HAL2 0.900000E-01 1.00800 0 + 15903 MEMB 67 POPC C215 CTL2 -0.180000 12.0110 0 + 15904 MEMB 67 POPC H15R HAL2 0.900000E-01 1.00800 0 + 15905 MEMB 67 POPC H15S HAL2 0.900000E-01 1.00800 0 + 15906 MEMB 67 POPC C216 CTL2 -0.180000 12.0110 0 + 15907 MEMB 67 POPC H16R HAL2 0.900000E-01 1.00800 0 + 15908 MEMB 67 POPC H16S HAL2 0.900000E-01 1.00800 0 + 15909 MEMB 67 POPC C217 CTL2 -0.180000 12.0110 0 + 15910 MEMB 67 POPC H17R HAL2 0.900000E-01 1.00800 0 + 15911 MEMB 67 POPC H17S HAL2 0.900000E-01 1.00800 0 + 15912 MEMB 67 POPC C218 CTL3 -0.270000 12.0110 0 + 15913 MEMB 67 POPC H18R HAL3 0.900000E-01 1.00800 0 + 15914 MEMB 67 POPC H18S HAL3 0.900000E-01 1.00800 0 + 15915 MEMB 67 POPC H18T HAL3 0.900000E-01 1.00800 0 + 15916 MEMB 67 POPC C33 CTL2 -0.180000 12.0110 0 + 15917 MEMB 67 POPC H3X HAL2 0.900000E-01 1.00800 0 + 15918 MEMB 67 POPC H3Y HAL2 0.900000E-01 1.00800 0 + 15919 MEMB 67 POPC C34 CTL2 -0.180000 12.0110 0 + 15920 MEMB 67 POPC H4X HAL2 0.900000E-01 1.00800 0 + 15921 MEMB 67 POPC H4Y HAL2 0.900000E-01 1.00800 0 + 15922 MEMB 67 POPC C35 CTL2 -0.180000 12.0110 0 + 15923 MEMB 67 POPC H5X HAL2 0.900000E-01 1.00800 0 + 15924 MEMB 67 POPC H5Y HAL2 0.900000E-01 1.00800 0 + 15925 MEMB 67 POPC C36 CTL2 -0.180000 12.0110 0 + 15926 MEMB 67 POPC H6X HAL2 0.900000E-01 1.00800 0 + 15927 MEMB 67 POPC H6Y HAL2 0.900000E-01 1.00800 0 + 15928 MEMB 67 POPC C37 CTL2 -0.180000 12.0110 0 + 15929 MEMB 67 POPC H7X HAL2 0.900000E-01 1.00800 0 + 15930 MEMB 67 POPC H7Y HAL2 0.900000E-01 1.00800 0 + 15931 MEMB 67 POPC C38 CTL2 -0.180000 12.0110 0 + 15932 MEMB 67 POPC H8X HAL2 0.900000E-01 1.00800 0 + 15933 MEMB 67 POPC H8Y HAL2 0.900000E-01 1.00800 0 + 15934 MEMB 67 POPC C39 CTL2 -0.180000 12.0110 0 + 15935 MEMB 67 POPC H9X HAL2 0.900000E-01 1.00800 0 + 15936 MEMB 67 POPC H9Y HAL2 0.900000E-01 1.00800 0 + 15937 MEMB 67 POPC C310 CTL2 -0.180000 12.0110 0 + 15938 MEMB 67 POPC H10X HAL2 0.900000E-01 1.00800 0 + 15939 MEMB 67 POPC H10Y HAL2 0.900000E-01 1.00800 0 + 15940 MEMB 67 POPC C311 CTL2 -0.180000 12.0110 0 + 15941 MEMB 67 POPC H11X HAL2 0.900000E-01 1.00800 0 + 15942 MEMB 67 POPC H11Y HAL2 0.900000E-01 1.00800 0 + 15943 MEMB 67 POPC C312 CTL2 -0.180000 12.0110 0 + 15944 MEMB 67 POPC H12X HAL2 0.900000E-01 1.00800 0 + 15945 MEMB 67 POPC H12Y HAL2 0.900000E-01 1.00800 0 + 15946 MEMB 67 POPC C313 CTL2 -0.180000 12.0110 0 + 15947 MEMB 67 POPC H13X HAL2 0.900000E-01 1.00800 0 + 15948 MEMB 67 POPC H13Y HAL2 0.900000E-01 1.00800 0 + 15949 MEMB 67 POPC C314 CTL2 -0.180000 12.0110 0 + 15950 MEMB 67 POPC H14X HAL2 0.900000E-01 1.00800 0 + 15951 MEMB 67 POPC H14Y HAL2 0.900000E-01 1.00800 0 + 15952 MEMB 67 POPC C315 CTL2 -0.180000 12.0110 0 + 15953 MEMB 67 POPC H15X HAL2 0.900000E-01 1.00800 0 + 15954 MEMB 67 POPC H15Y HAL2 0.900000E-01 1.00800 0 + 15955 MEMB 67 POPC C316 CTL3 -0.270000 12.0110 0 + 15956 MEMB 67 POPC H16X HAL3 0.900000E-01 1.00800 0 + 15957 MEMB 67 POPC H16Y HAL3 0.900000E-01 1.00800 0 + 15958 MEMB 67 POPC H16Z HAL3 0.900000E-01 1.00800 0 + 15959 MEMB 68 POPC N NTL -0.600000 14.0070 0 + 15960 MEMB 68 POPC C12 CTL2 -0.100000 12.0110 0 + 15961 MEMB 68 POPC H12A HL 0.250000 1.00800 0 + 15962 MEMB 68 POPC H12B HL 0.250000 1.00800 0 + 15963 MEMB 68 POPC C13 CTL5 -0.350000 12.0110 0 + 15964 MEMB 68 POPC H13A HL 0.250000 1.00800 0 + 15965 MEMB 68 POPC H13B HL 0.250000 1.00800 0 + 15966 MEMB 68 POPC H13C HL 0.250000 1.00800 0 + 15967 MEMB 68 POPC C14 CTL5 -0.350000 12.0110 0 + 15968 MEMB 68 POPC H14A HL 0.250000 1.00800 0 + 15969 MEMB 68 POPC H14B HL 0.250000 1.00800 0 + 15970 MEMB 68 POPC H14C HL 0.250000 1.00800 0 + 15971 MEMB 68 POPC C15 CTL5 -0.350000 12.0110 0 + 15972 MEMB 68 POPC H15A HL 0.250000 1.00800 0 + 15973 MEMB 68 POPC H15B HL 0.250000 1.00800 0 + 15974 MEMB 68 POPC H15C HL 0.250000 1.00800 0 + 15975 MEMB 68 POPC C11 CTL2 -0.800000E-01 12.0110 0 + 15976 MEMB 68 POPC H11A HAL2 0.900000E-01 1.00800 0 + 15977 MEMB 68 POPC H11B HAL2 0.900000E-01 1.00800 0 + 15978 MEMB 68 POPC P PL 1.50000 30.9740 0 + 15979 MEMB 68 POPC O13 O2L -0.780000 15.9994 0 + 15980 MEMB 68 POPC O14 O2L -0.780000 15.9994 0 + 15981 MEMB 68 POPC O12 OSLP -0.570000 15.9994 0 + 15982 MEMB 68 POPC O11 OSLP -0.570000 15.9994 0 + 15983 MEMB 68 POPC C1 CTL2 -0.800000E-01 12.0110 0 + 15984 MEMB 68 POPC HA HAL2 0.900000E-01 1.00800 0 + 15985 MEMB 68 POPC HB HAL2 0.900000E-01 1.00800 0 + 15986 MEMB 68 POPC C2 CTL1 0.170000 12.0110 0 + 15987 MEMB 68 POPC HS HAL1 0.900000E-01 1.00800 0 + 15988 MEMB 68 POPC O21 OSL -0.490000 15.9994 0 + 15989 MEMB 68 POPC C21 CL 0.900000 12.0110 0 + 15990 MEMB 68 POPC O22 OBL -0.630000 15.9994 0 + 15991 MEMB 68 POPC C22 CTL2 -0.220000 12.0110 0 + 15992 MEMB 68 POPC H2R HAL2 0.900000E-01 1.00800 0 + 15993 MEMB 68 POPC H2S HAL2 0.900000E-01 1.00800 0 + 15994 MEMB 68 POPC C3 CTL2 0.800000E-01 12.0110 0 + 15995 MEMB 68 POPC HX HAL2 0.900000E-01 1.00800 0 + 15996 MEMB 68 POPC HY HAL2 0.900000E-01 1.00800 0 + 15997 MEMB 68 POPC O31 OSL -0.490000 15.9994 0 + 15998 MEMB 68 POPC C31 CL 0.900000 12.0110 0 + 15999 MEMB 68 POPC O32 OBL -0.630000 15.9994 0 + 16000 MEMB 68 POPC C32 CTL2 -0.220000 12.0110 0 + 16001 MEMB 68 POPC H2X HAL2 0.900000E-01 1.00800 0 + 16002 MEMB 68 POPC H2Y HAL2 0.900000E-01 1.00800 0 + 16003 MEMB 68 POPC C23 CTL2 -0.180000 12.0110 0 + 16004 MEMB 68 POPC H3R HAL2 0.900000E-01 1.00800 0 + 16005 MEMB 68 POPC H3S HAL2 0.900000E-01 1.00800 0 + 16006 MEMB 68 POPC C24 CTL2 -0.180000 12.0110 0 + 16007 MEMB 68 POPC H4R HAL2 0.900000E-01 1.00800 0 + 16008 MEMB 68 POPC H4S HAL2 0.900000E-01 1.00800 0 + 16009 MEMB 68 POPC C25 CTL2 -0.180000 12.0110 0 + 16010 MEMB 68 POPC H5R HAL2 0.900000E-01 1.00800 0 + 16011 MEMB 68 POPC H5S HAL2 0.900000E-01 1.00800 0 + 16012 MEMB 68 POPC C26 CTL2 -0.180000 12.0110 0 + 16013 MEMB 68 POPC H6R HAL2 0.900000E-01 1.00800 0 + 16014 MEMB 68 POPC H6S HAL2 0.900000E-01 1.00800 0 + 16015 MEMB 68 POPC C27 CTL2 -0.180000 12.0110 0 + 16016 MEMB 68 POPC H7R HAL2 0.900000E-01 1.00800 0 + 16017 MEMB 68 POPC H7S HAL2 0.900000E-01 1.00800 0 + 16018 MEMB 68 POPC C28 CTL2 -0.180000 12.0110 0 + 16019 MEMB 68 POPC H8R HAL2 0.900000E-01 1.00800 0 + 16020 MEMB 68 POPC H8S HAL2 0.900000E-01 1.00800 0 + 16021 MEMB 68 POPC C29 CEL1 -0.150000 12.0110 0 + 16022 MEMB 68 POPC H91 HEL1 0.150000 1.00800 0 + 16023 MEMB 68 POPC C210 CEL1 -0.150000 12.0110 0 + 16024 MEMB 68 POPC H101 HEL1 0.150000 1.00800 0 + 16025 MEMB 68 POPC C211 CTL2 -0.180000 12.0110 0 + 16026 MEMB 68 POPC H11R HAL2 0.900000E-01 1.00800 0 + 16027 MEMB 68 POPC H11S HAL2 0.900000E-01 1.00800 0 + 16028 MEMB 68 POPC C212 CTL2 -0.180000 12.0110 0 + 16029 MEMB 68 POPC H12R HAL2 0.900000E-01 1.00800 0 + 16030 MEMB 68 POPC H12S HAL2 0.900000E-01 1.00800 0 + 16031 MEMB 68 POPC C213 CTL2 -0.180000 12.0110 0 + 16032 MEMB 68 POPC H13R HAL2 0.900000E-01 1.00800 0 + 16033 MEMB 68 POPC H13S HAL2 0.900000E-01 1.00800 0 + 16034 MEMB 68 POPC C214 CTL2 -0.180000 12.0110 0 + 16035 MEMB 68 POPC H14R HAL2 0.900000E-01 1.00800 0 + 16036 MEMB 68 POPC H14S HAL2 0.900000E-01 1.00800 0 + 16037 MEMB 68 POPC C215 CTL2 -0.180000 12.0110 0 + 16038 MEMB 68 POPC H15R HAL2 0.900000E-01 1.00800 0 + 16039 MEMB 68 POPC H15S HAL2 0.900000E-01 1.00800 0 + 16040 MEMB 68 POPC C216 CTL2 -0.180000 12.0110 0 + 16041 MEMB 68 POPC H16R HAL2 0.900000E-01 1.00800 0 + 16042 MEMB 68 POPC H16S HAL2 0.900000E-01 1.00800 0 + 16043 MEMB 68 POPC C217 CTL2 -0.180000 12.0110 0 + 16044 MEMB 68 POPC H17R HAL2 0.900000E-01 1.00800 0 + 16045 MEMB 68 POPC H17S HAL2 0.900000E-01 1.00800 0 + 16046 MEMB 68 POPC C218 CTL3 -0.270000 12.0110 0 + 16047 MEMB 68 POPC H18R HAL3 0.900000E-01 1.00800 0 + 16048 MEMB 68 POPC H18S HAL3 0.900000E-01 1.00800 0 + 16049 MEMB 68 POPC H18T HAL3 0.900000E-01 1.00800 0 + 16050 MEMB 68 POPC C33 CTL2 -0.180000 12.0110 0 + 16051 MEMB 68 POPC H3X HAL2 0.900000E-01 1.00800 0 + 16052 MEMB 68 POPC H3Y HAL2 0.900000E-01 1.00800 0 + 16053 MEMB 68 POPC C34 CTL2 -0.180000 12.0110 0 + 16054 MEMB 68 POPC H4X HAL2 0.900000E-01 1.00800 0 + 16055 MEMB 68 POPC H4Y HAL2 0.900000E-01 1.00800 0 + 16056 MEMB 68 POPC C35 CTL2 -0.180000 12.0110 0 + 16057 MEMB 68 POPC H5X HAL2 0.900000E-01 1.00800 0 + 16058 MEMB 68 POPC H5Y HAL2 0.900000E-01 1.00800 0 + 16059 MEMB 68 POPC C36 CTL2 -0.180000 12.0110 0 + 16060 MEMB 68 POPC H6X HAL2 0.900000E-01 1.00800 0 + 16061 MEMB 68 POPC H6Y HAL2 0.900000E-01 1.00800 0 + 16062 MEMB 68 POPC C37 CTL2 -0.180000 12.0110 0 + 16063 MEMB 68 POPC H7X HAL2 0.900000E-01 1.00800 0 + 16064 MEMB 68 POPC H7Y HAL2 0.900000E-01 1.00800 0 + 16065 MEMB 68 POPC C38 CTL2 -0.180000 12.0110 0 + 16066 MEMB 68 POPC H8X HAL2 0.900000E-01 1.00800 0 + 16067 MEMB 68 POPC H8Y HAL2 0.900000E-01 1.00800 0 + 16068 MEMB 68 POPC C39 CTL2 -0.180000 12.0110 0 + 16069 MEMB 68 POPC H9X HAL2 0.900000E-01 1.00800 0 + 16070 MEMB 68 POPC H9Y HAL2 0.900000E-01 1.00800 0 + 16071 MEMB 68 POPC C310 CTL2 -0.180000 12.0110 0 + 16072 MEMB 68 POPC H10X HAL2 0.900000E-01 1.00800 0 + 16073 MEMB 68 POPC H10Y HAL2 0.900000E-01 1.00800 0 + 16074 MEMB 68 POPC C311 CTL2 -0.180000 12.0110 0 + 16075 MEMB 68 POPC H11X HAL2 0.900000E-01 1.00800 0 + 16076 MEMB 68 POPC H11Y HAL2 0.900000E-01 1.00800 0 + 16077 MEMB 68 POPC C312 CTL2 -0.180000 12.0110 0 + 16078 MEMB 68 POPC H12X HAL2 0.900000E-01 1.00800 0 + 16079 MEMB 68 POPC H12Y HAL2 0.900000E-01 1.00800 0 + 16080 MEMB 68 POPC C313 CTL2 -0.180000 12.0110 0 + 16081 MEMB 68 POPC H13X HAL2 0.900000E-01 1.00800 0 + 16082 MEMB 68 POPC H13Y HAL2 0.900000E-01 1.00800 0 + 16083 MEMB 68 POPC C314 CTL2 -0.180000 12.0110 0 + 16084 MEMB 68 POPC H14X HAL2 0.900000E-01 1.00800 0 + 16085 MEMB 68 POPC H14Y HAL2 0.900000E-01 1.00800 0 + 16086 MEMB 68 POPC C315 CTL2 -0.180000 12.0110 0 + 16087 MEMB 68 POPC H15X HAL2 0.900000E-01 1.00800 0 + 16088 MEMB 68 POPC H15Y HAL2 0.900000E-01 1.00800 0 + 16089 MEMB 68 POPC C316 CTL3 -0.270000 12.0110 0 + 16090 MEMB 68 POPC H16X HAL3 0.900000E-01 1.00800 0 + 16091 MEMB 68 POPC H16Y HAL3 0.900000E-01 1.00800 0 + 16092 MEMB 68 POPC H16Z HAL3 0.900000E-01 1.00800 0 + 16093 MEMB 69 POPC N NTL -0.600000 14.0070 0 + 16094 MEMB 69 POPC C12 CTL2 -0.100000 12.0110 0 + 16095 MEMB 69 POPC H12A HL 0.250000 1.00800 0 + 16096 MEMB 69 POPC H12B HL 0.250000 1.00800 0 + 16097 MEMB 69 POPC C13 CTL5 -0.350000 12.0110 0 + 16098 MEMB 69 POPC H13A HL 0.250000 1.00800 0 + 16099 MEMB 69 POPC H13B HL 0.250000 1.00800 0 + 16100 MEMB 69 POPC H13C HL 0.250000 1.00800 0 + 16101 MEMB 69 POPC C14 CTL5 -0.350000 12.0110 0 + 16102 MEMB 69 POPC H14A HL 0.250000 1.00800 0 + 16103 MEMB 69 POPC H14B HL 0.250000 1.00800 0 + 16104 MEMB 69 POPC H14C HL 0.250000 1.00800 0 + 16105 MEMB 69 POPC C15 CTL5 -0.350000 12.0110 0 + 16106 MEMB 69 POPC H15A HL 0.250000 1.00800 0 + 16107 MEMB 69 POPC H15B HL 0.250000 1.00800 0 + 16108 MEMB 69 POPC H15C HL 0.250000 1.00800 0 + 16109 MEMB 69 POPC C11 CTL2 -0.800000E-01 12.0110 0 + 16110 MEMB 69 POPC H11A HAL2 0.900000E-01 1.00800 0 + 16111 MEMB 69 POPC H11B HAL2 0.900000E-01 1.00800 0 + 16112 MEMB 69 POPC P PL 1.50000 30.9740 0 + 16113 MEMB 69 POPC O13 O2L -0.780000 15.9994 0 + 16114 MEMB 69 POPC O14 O2L -0.780000 15.9994 0 + 16115 MEMB 69 POPC O12 OSLP -0.570000 15.9994 0 + 16116 MEMB 69 POPC O11 OSLP -0.570000 15.9994 0 + 16117 MEMB 69 POPC C1 CTL2 -0.800000E-01 12.0110 0 + 16118 MEMB 69 POPC HA HAL2 0.900000E-01 1.00800 0 + 16119 MEMB 69 POPC HB HAL2 0.900000E-01 1.00800 0 + 16120 MEMB 69 POPC C2 CTL1 0.170000 12.0110 0 + 16121 MEMB 69 POPC HS HAL1 0.900000E-01 1.00800 0 + 16122 MEMB 69 POPC O21 OSL -0.490000 15.9994 0 + 16123 MEMB 69 POPC C21 CL 0.900000 12.0110 0 + 16124 MEMB 69 POPC O22 OBL -0.630000 15.9994 0 + 16125 MEMB 69 POPC C22 CTL2 -0.220000 12.0110 0 + 16126 MEMB 69 POPC H2R HAL2 0.900000E-01 1.00800 0 + 16127 MEMB 69 POPC H2S HAL2 0.900000E-01 1.00800 0 + 16128 MEMB 69 POPC C3 CTL2 0.800000E-01 12.0110 0 + 16129 MEMB 69 POPC HX HAL2 0.900000E-01 1.00800 0 + 16130 MEMB 69 POPC HY HAL2 0.900000E-01 1.00800 0 + 16131 MEMB 69 POPC O31 OSL -0.490000 15.9994 0 + 16132 MEMB 69 POPC C31 CL 0.900000 12.0110 0 + 16133 MEMB 69 POPC O32 OBL -0.630000 15.9994 0 + 16134 MEMB 69 POPC C32 CTL2 -0.220000 12.0110 0 + 16135 MEMB 69 POPC H2X HAL2 0.900000E-01 1.00800 0 + 16136 MEMB 69 POPC H2Y HAL2 0.900000E-01 1.00800 0 + 16137 MEMB 69 POPC C23 CTL2 -0.180000 12.0110 0 + 16138 MEMB 69 POPC H3R HAL2 0.900000E-01 1.00800 0 + 16139 MEMB 69 POPC H3S HAL2 0.900000E-01 1.00800 0 + 16140 MEMB 69 POPC C24 CTL2 -0.180000 12.0110 0 + 16141 MEMB 69 POPC H4R HAL2 0.900000E-01 1.00800 0 + 16142 MEMB 69 POPC H4S HAL2 0.900000E-01 1.00800 0 + 16143 MEMB 69 POPC C25 CTL2 -0.180000 12.0110 0 + 16144 MEMB 69 POPC H5R HAL2 0.900000E-01 1.00800 0 + 16145 MEMB 69 POPC H5S HAL2 0.900000E-01 1.00800 0 + 16146 MEMB 69 POPC C26 CTL2 -0.180000 12.0110 0 + 16147 MEMB 69 POPC H6R HAL2 0.900000E-01 1.00800 0 + 16148 MEMB 69 POPC H6S HAL2 0.900000E-01 1.00800 0 + 16149 MEMB 69 POPC C27 CTL2 -0.180000 12.0110 0 + 16150 MEMB 69 POPC H7R HAL2 0.900000E-01 1.00800 0 + 16151 MEMB 69 POPC H7S HAL2 0.900000E-01 1.00800 0 + 16152 MEMB 69 POPC C28 CTL2 -0.180000 12.0110 0 + 16153 MEMB 69 POPC H8R HAL2 0.900000E-01 1.00800 0 + 16154 MEMB 69 POPC H8S HAL2 0.900000E-01 1.00800 0 + 16155 MEMB 69 POPC C29 CEL1 -0.150000 12.0110 0 + 16156 MEMB 69 POPC H91 HEL1 0.150000 1.00800 0 + 16157 MEMB 69 POPC C210 CEL1 -0.150000 12.0110 0 + 16158 MEMB 69 POPC H101 HEL1 0.150000 1.00800 0 + 16159 MEMB 69 POPC C211 CTL2 -0.180000 12.0110 0 + 16160 MEMB 69 POPC H11R HAL2 0.900000E-01 1.00800 0 + 16161 MEMB 69 POPC H11S HAL2 0.900000E-01 1.00800 0 + 16162 MEMB 69 POPC C212 CTL2 -0.180000 12.0110 0 + 16163 MEMB 69 POPC H12R HAL2 0.900000E-01 1.00800 0 + 16164 MEMB 69 POPC H12S HAL2 0.900000E-01 1.00800 0 + 16165 MEMB 69 POPC C213 CTL2 -0.180000 12.0110 0 + 16166 MEMB 69 POPC H13R HAL2 0.900000E-01 1.00800 0 + 16167 MEMB 69 POPC H13S HAL2 0.900000E-01 1.00800 0 + 16168 MEMB 69 POPC C214 CTL2 -0.180000 12.0110 0 + 16169 MEMB 69 POPC H14R HAL2 0.900000E-01 1.00800 0 + 16170 MEMB 69 POPC H14S HAL2 0.900000E-01 1.00800 0 + 16171 MEMB 69 POPC C215 CTL2 -0.180000 12.0110 0 + 16172 MEMB 69 POPC H15R HAL2 0.900000E-01 1.00800 0 + 16173 MEMB 69 POPC H15S HAL2 0.900000E-01 1.00800 0 + 16174 MEMB 69 POPC C216 CTL2 -0.180000 12.0110 0 + 16175 MEMB 69 POPC H16R HAL2 0.900000E-01 1.00800 0 + 16176 MEMB 69 POPC H16S HAL2 0.900000E-01 1.00800 0 + 16177 MEMB 69 POPC C217 CTL2 -0.180000 12.0110 0 + 16178 MEMB 69 POPC H17R HAL2 0.900000E-01 1.00800 0 + 16179 MEMB 69 POPC H17S HAL2 0.900000E-01 1.00800 0 + 16180 MEMB 69 POPC C218 CTL3 -0.270000 12.0110 0 + 16181 MEMB 69 POPC H18R HAL3 0.900000E-01 1.00800 0 + 16182 MEMB 69 POPC H18S HAL3 0.900000E-01 1.00800 0 + 16183 MEMB 69 POPC H18T HAL3 0.900000E-01 1.00800 0 + 16184 MEMB 69 POPC C33 CTL2 -0.180000 12.0110 0 + 16185 MEMB 69 POPC H3X HAL2 0.900000E-01 1.00800 0 + 16186 MEMB 69 POPC H3Y HAL2 0.900000E-01 1.00800 0 + 16187 MEMB 69 POPC C34 CTL2 -0.180000 12.0110 0 + 16188 MEMB 69 POPC H4X HAL2 0.900000E-01 1.00800 0 + 16189 MEMB 69 POPC H4Y HAL2 0.900000E-01 1.00800 0 + 16190 MEMB 69 POPC C35 CTL2 -0.180000 12.0110 0 + 16191 MEMB 69 POPC H5X HAL2 0.900000E-01 1.00800 0 + 16192 MEMB 69 POPC H5Y HAL2 0.900000E-01 1.00800 0 + 16193 MEMB 69 POPC C36 CTL2 -0.180000 12.0110 0 + 16194 MEMB 69 POPC H6X HAL2 0.900000E-01 1.00800 0 + 16195 MEMB 69 POPC H6Y HAL2 0.900000E-01 1.00800 0 + 16196 MEMB 69 POPC C37 CTL2 -0.180000 12.0110 0 + 16197 MEMB 69 POPC H7X HAL2 0.900000E-01 1.00800 0 + 16198 MEMB 69 POPC H7Y HAL2 0.900000E-01 1.00800 0 + 16199 MEMB 69 POPC C38 CTL2 -0.180000 12.0110 0 + 16200 MEMB 69 POPC H8X HAL2 0.900000E-01 1.00800 0 + 16201 MEMB 69 POPC H8Y HAL2 0.900000E-01 1.00800 0 + 16202 MEMB 69 POPC C39 CTL2 -0.180000 12.0110 0 + 16203 MEMB 69 POPC H9X HAL2 0.900000E-01 1.00800 0 + 16204 MEMB 69 POPC H9Y HAL2 0.900000E-01 1.00800 0 + 16205 MEMB 69 POPC C310 CTL2 -0.180000 12.0110 0 + 16206 MEMB 69 POPC H10X HAL2 0.900000E-01 1.00800 0 + 16207 MEMB 69 POPC H10Y HAL2 0.900000E-01 1.00800 0 + 16208 MEMB 69 POPC C311 CTL2 -0.180000 12.0110 0 + 16209 MEMB 69 POPC H11X HAL2 0.900000E-01 1.00800 0 + 16210 MEMB 69 POPC H11Y HAL2 0.900000E-01 1.00800 0 + 16211 MEMB 69 POPC C312 CTL2 -0.180000 12.0110 0 + 16212 MEMB 69 POPC H12X HAL2 0.900000E-01 1.00800 0 + 16213 MEMB 69 POPC H12Y HAL2 0.900000E-01 1.00800 0 + 16214 MEMB 69 POPC C313 CTL2 -0.180000 12.0110 0 + 16215 MEMB 69 POPC H13X HAL2 0.900000E-01 1.00800 0 + 16216 MEMB 69 POPC H13Y HAL2 0.900000E-01 1.00800 0 + 16217 MEMB 69 POPC C314 CTL2 -0.180000 12.0110 0 + 16218 MEMB 69 POPC H14X HAL2 0.900000E-01 1.00800 0 + 16219 MEMB 69 POPC H14Y HAL2 0.900000E-01 1.00800 0 + 16220 MEMB 69 POPC C315 CTL2 -0.180000 12.0110 0 + 16221 MEMB 69 POPC H15X HAL2 0.900000E-01 1.00800 0 + 16222 MEMB 69 POPC H15Y HAL2 0.900000E-01 1.00800 0 + 16223 MEMB 69 POPC C316 CTL3 -0.270000 12.0110 0 + 16224 MEMB 69 POPC H16X HAL3 0.900000E-01 1.00800 0 + 16225 MEMB 69 POPC H16Y HAL3 0.900000E-01 1.00800 0 + 16226 MEMB 69 POPC H16Z HAL3 0.900000E-01 1.00800 0 + 16227 MEMB 70 POPC N NTL -0.600000 14.0070 0 + 16228 MEMB 70 POPC C12 CTL2 -0.100000 12.0110 0 + 16229 MEMB 70 POPC H12A HL 0.250000 1.00800 0 + 16230 MEMB 70 POPC H12B HL 0.250000 1.00800 0 + 16231 MEMB 70 POPC C13 CTL5 -0.350000 12.0110 0 + 16232 MEMB 70 POPC H13A HL 0.250000 1.00800 0 + 16233 MEMB 70 POPC H13B HL 0.250000 1.00800 0 + 16234 MEMB 70 POPC H13C HL 0.250000 1.00800 0 + 16235 MEMB 70 POPC C14 CTL5 -0.350000 12.0110 0 + 16236 MEMB 70 POPC H14A HL 0.250000 1.00800 0 + 16237 MEMB 70 POPC H14B HL 0.250000 1.00800 0 + 16238 MEMB 70 POPC H14C HL 0.250000 1.00800 0 + 16239 MEMB 70 POPC C15 CTL5 -0.350000 12.0110 0 + 16240 MEMB 70 POPC H15A HL 0.250000 1.00800 0 + 16241 MEMB 70 POPC H15B HL 0.250000 1.00800 0 + 16242 MEMB 70 POPC H15C HL 0.250000 1.00800 0 + 16243 MEMB 70 POPC C11 CTL2 -0.800000E-01 12.0110 0 + 16244 MEMB 70 POPC H11A HAL2 0.900000E-01 1.00800 0 + 16245 MEMB 70 POPC H11B HAL2 0.900000E-01 1.00800 0 + 16246 MEMB 70 POPC P PL 1.50000 30.9740 0 + 16247 MEMB 70 POPC O13 O2L -0.780000 15.9994 0 + 16248 MEMB 70 POPC O14 O2L -0.780000 15.9994 0 + 16249 MEMB 70 POPC O12 OSLP -0.570000 15.9994 0 + 16250 MEMB 70 POPC O11 OSLP -0.570000 15.9994 0 + 16251 MEMB 70 POPC C1 CTL2 -0.800000E-01 12.0110 0 + 16252 MEMB 70 POPC HA HAL2 0.900000E-01 1.00800 0 + 16253 MEMB 70 POPC HB HAL2 0.900000E-01 1.00800 0 + 16254 MEMB 70 POPC C2 CTL1 0.170000 12.0110 0 + 16255 MEMB 70 POPC HS HAL1 0.900000E-01 1.00800 0 + 16256 MEMB 70 POPC O21 OSL -0.490000 15.9994 0 + 16257 MEMB 70 POPC C21 CL 0.900000 12.0110 0 + 16258 MEMB 70 POPC O22 OBL -0.630000 15.9994 0 + 16259 MEMB 70 POPC C22 CTL2 -0.220000 12.0110 0 + 16260 MEMB 70 POPC H2R HAL2 0.900000E-01 1.00800 0 + 16261 MEMB 70 POPC H2S HAL2 0.900000E-01 1.00800 0 + 16262 MEMB 70 POPC C3 CTL2 0.800000E-01 12.0110 0 + 16263 MEMB 70 POPC HX HAL2 0.900000E-01 1.00800 0 + 16264 MEMB 70 POPC HY HAL2 0.900000E-01 1.00800 0 + 16265 MEMB 70 POPC O31 OSL -0.490000 15.9994 0 + 16266 MEMB 70 POPC C31 CL 0.900000 12.0110 0 + 16267 MEMB 70 POPC O32 OBL -0.630000 15.9994 0 + 16268 MEMB 70 POPC C32 CTL2 -0.220000 12.0110 0 + 16269 MEMB 70 POPC H2X HAL2 0.900000E-01 1.00800 0 + 16270 MEMB 70 POPC H2Y HAL2 0.900000E-01 1.00800 0 + 16271 MEMB 70 POPC C23 CTL2 -0.180000 12.0110 0 + 16272 MEMB 70 POPC H3R HAL2 0.900000E-01 1.00800 0 + 16273 MEMB 70 POPC H3S HAL2 0.900000E-01 1.00800 0 + 16274 MEMB 70 POPC C24 CTL2 -0.180000 12.0110 0 + 16275 MEMB 70 POPC H4R HAL2 0.900000E-01 1.00800 0 + 16276 MEMB 70 POPC H4S HAL2 0.900000E-01 1.00800 0 + 16277 MEMB 70 POPC C25 CTL2 -0.180000 12.0110 0 + 16278 MEMB 70 POPC H5R HAL2 0.900000E-01 1.00800 0 + 16279 MEMB 70 POPC H5S HAL2 0.900000E-01 1.00800 0 + 16280 MEMB 70 POPC C26 CTL2 -0.180000 12.0110 0 + 16281 MEMB 70 POPC H6R HAL2 0.900000E-01 1.00800 0 + 16282 MEMB 70 POPC H6S HAL2 0.900000E-01 1.00800 0 + 16283 MEMB 70 POPC C27 CTL2 -0.180000 12.0110 0 + 16284 MEMB 70 POPC H7R HAL2 0.900000E-01 1.00800 0 + 16285 MEMB 70 POPC H7S HAL2 0.900000E-01 1.00800 0 + 16286 MEMB 70 POPC C28 CTL2 -0.180000 12.0110 0 + 16287 MEMB 70 POPC H8R HAL2 0.900000E-01 1.00800 0 + 16288 MEMB 70 POPC H8S HAL2 0.900000E-01 1.00800 0 + 16289 MEMB 70 POPC C29 CEL1 -0.150000 12.0110 0 + 16290 MEMB 70 POPC H91 HEL1 0.150000 1.00800 0 + 16291 MEMB 70 POPC C210 CEL1 -0.150000 12.0110 0 + 16292 MEMB 70 POPC H101 HEL1 0.150000 1.00800 0 + 16293 MEMB 70 POPC C211 CTL2 -0.180000 12.0110 0 + 16294 MEMB 70 POPC H11R HAL2 0.900000E-01 1.00800 0 + 16295 MEMB 70 POPC H11S HAL2 0.900000E-01 1.00800 0 + 16296 MEMB 70 POPC C212 CTL2 -0.180000 12.0110 0 + 16297 MEMB 70 POPC H12R HAL2 0.900000E-01 1.00800 0 + 16298 MEMB 70 POPC H12S HAL2 0.900000E-01 1.00800 0 + 16299 MEMB 70 POPC C213 CTL2 -0.180000 12.0110 0 + 16300 MEMB 70 POPC H13R HAL2 0.900000E-01 1.00800 0 + 16301 MEMB 70 POPC H13S HAL2 0.900000E-01 1.00800 0 + 16302 MEMB 70 POPC C214 CTL2 -0.180000 12.0110 0 + 16303 MEMB 70 POPC H14R HAL2 0.900000E-01 1.00800 0 + 16304 MEMB 70 POPC H14S HAL2 0.900000E-01 1.00800 0 + 16305 MEMB 70 POPC C215 CTL2 -0.180000 12.0110 0 + 16306 MEMB 70 POPC H15R HAL2 0.900000E-01 1.00800 0 + 16307 MEMB 70 POPC H15S HAL2 0.900000E-01 1.00800 0 + 16308 MEMB 70 POPC C216 CTL2 -0.180000 12.0110 0 + 16309 MEMB 70 POPC H16R HAL2 0.900000E-01 1.00800 0 + 16310 MEMB 70 POPC H16S HAL2 0.900000E-01 1.00800 0 + 16311 MEMB 70 POPC C217 CTL2 -0.180000 12.0110 0 + 16312 MEMB 70 POPC H17R HAL2 0.900000E-01 1.00800 0 + 16313 MEMB 70 POPC H17S HAL2 0.900000E-01 1.00800 0 + 16314 MEMB 70 POPC C218 CTL3 -0.270000 12.0110 0 + 16315 MEMB 70 POPC H18R HAL3 0.900000E-01 1.00800 0 + 16316 MEMB 70 POPC H18S HAL3 0.900000E-01 1.00800 0 + 16317 MEMB 70 POPC H18T HAL3 0.900000E-01 1.00800 0 + 16318 MEMB 70 POPC C33 CTL2 -0.180000 12.0110 0 + 16319 MEMB 70 POPC H3X HAL2 0.900000E-01 1.00800 0 + 16320 MEMB 70 POPC H3Y HAL2 0.900000E-01 1.00800 0 + 16321 MEMB 70 POPC C34 CTL2 -0.180000 12.0110 0 + 16322 MEMB 70 POPC H4X HAL2 0.900000E-01 1.00800 0 + 16323 MEMB 70 POPC H4Y HAL2 0.900000E-01 1.00800 0 + 16324 MEMB 70 POPC C35 CTL2 -0.180000 12.0110 0 + 16325 MEMB 70 POPC H5X HAL2 0.900000E-01 1.00800 0 + 16326 MEMB 70 POPC H5Y HAL2 0.900000E-01 1.00800 0 + 16327 MEMB 70 POPC C36 CTL2 -0.180000 12.0110 0 + 16328 MEMB 70 POPC H6X HAL2 0.900000E-01 1.00800 0 + 16329 MEMB 70 POPC H6Y HAL2 0.900000E-01 1.00800 0 + 16330 MEMB 70 POPC C37 CTL2 -0.180000 12.0110 0 + 16331 MEMB 70 POPC H7X HAL2 0.900000E-01 1.00800 0 + 16332 MEMB 70 POPC H7Y HAL2 0.900000E-01 1.00800 0 + 16333 MEMB 70 POPC C38 CTL2 -0.180000 12.0110 0 + 16334 MEMB 70 POPC H8X HAL2 0.900000E-01 1.00800 0 + 16335 MEMB 70 POPC H8Y HAL2 0.900000E-01 1.00800 0 + 16336 MEMB 70 POPC C39 CTL2 -0.180000 12.0110 0 + 16337 MEMB 70 POPC H9X HAL2 0.900000E-01 1.00800 0 + 16338 MEMB 70 POPC H9Y HAL2 0.900000E-01 1.00800 0 + 16339 MEMB 70 POPC C310 CTL2 -0.180000 12.0110 0 + 16340 MEMB 70 POPC H10X HAL2 0.900000E-01 1.00800 0 + 16341 MEMB 70 POPC H10Y HAL2 0.900000E-01 1.00800 0 + 16342 MEMB 70 POPC C311 CTL2 -0.180000 12.0110 0 + 16343 MEMB 70 POPC H11X HAL2 0.900000E-01 1.00800 0 + 16344 MEMB 70 POPC H11Y HAL2 0.900000E-01 1.00800 0 + 16345 MEMB 70 POPC C312 CTL2 -0.180000 12.0110 0 + 16346 MEMB 70 POPC H12X HAL2 0.900000E-01 1.00800 0 + 16347 MEMB 70 POPC H12Y HAL2 0.900000E-01 1.00800 0 + 16348 MEMB 70 POPC C313 CTL2 -0.180000 12.0110 0 + 16349 MEMB 70 POPC H13X HAL2 0.900000E-01 1.00800 0 + 16350 MEMB 70 POPC H13Y HAL2 0.900000E-01 1.00800 0 + 16351 MEMB 70 POPC C314 CTL2 -0.180000 12.0110 0 + 16352 MEMB 70 POPC H14X HAL2 0.900000E-01 1.00800 0 + 16353 MEMB 70 POPC H14Y HAL2 0.900000E-01 1.00800 0 + 16354 MEMB 70 POPC C315 CTL2 -0.180000 12.0110 0 + 16355 MEMB 70 POPC H15X HAL2 0.900000E-01 1.00800 0 + 16356 MEMB 70 POPC H15Y HAL2 0.900000E-01 1.00800 0 + 16357 MEMB 70 POPC C316 CTL3 -0.270000 12.0110 0 + 16358 MEMB 70 POPC H16X HAL3 0.900000E-01 1.00800 0 + 16359 MEMB 70 POPC H16Y HAL3 0.900000E-01 1.00800 0 + 16360 MEMB 70 POPC H16Z HAL3 0.900000E-01 1.00800 0 + 16361 MEMB 71 POPC N NTL -0.600000 14.0070 0 + 16362 MEMB 71 POPC C12 CTL2 -0.100000 12.0110 0 + 16363 MEMB 71 POPC H12A HL 0.250000 1.00800 0 + 16364 MEMB 71 POPC H12B HL 0.250000 1.00800 0 + 16365 MEMB 71 POPC C13 CTL5 -0.350000 12.0110 0 + 16366 MEMB 71 POPC H13A HL 0.250000 1.00800 0 + 16367 MEMB 71 POPC H13B HL 0.250000 1.00800 0 + 16368 MEMB 71 POPC H13C HL 0.250000 1.00800 0 + 16369 MEMB 71 POPC C14 CTL5 -0.350000 12.0110 0 + 16370 MEMB 71 POPC H14A HL 0.250000 1.00800 0 + 16371 MEMB 71 POPC H14B HL 0.250000 1.00800 0 + 16372 MEMB 71 POPC H14C HL 0.250000 1.00800 0 + 16373 MEMB 71 POPC C15 CTL5 -0.350000 12.0110 0 + 16374 MEMB 71 POPC H15A HL 0.250000 1.00800 0 + 16375 MEMB 71 POPC H15B HL 0.250000 1.00800 0 + 16376 MEMB 71 POPC H15C HL 0.250000 1.00800 0 + 16377 MEMB 71 POPC C11 CTL2 -0.800000E-01 12.0110 0 + 16378 MEMB 71 POPC H11A HAL2 0.900000E-01 1.00800 0 + 16379 MEMB 71 POPC H11B HAL2 0.900000E-01 1.00800 0 + 16380 MEMB 71 POPC P PL 1.50000 30.9740 0 + 16381 MEMB 71 POPC O13 O2L -0.780000 15.9994 0 + 16382 MEMB 71 POPC O14 O2L -0.780000 15.9994 0 + 16383 MEMB 71 POPC O12 OSLP -0.570000 15.9994 0 + 16384 MEMB 71 POPC O11 OSLP -0.570000 15.9994 0 + 16385 MEMB 71 POPC C1 CTL2 -0.800000E-01 12.0110 0 + 16386 MEMB 71 POPC HA HAL2 0.900000E-01 1.00800 0 + 16387 MEMB 71 POPC HB HAL2 0.900000E-01 1.00800 0 + 16388 MEMB 71 POPC C2 CTL1 0.170000 12.0110 0 + 16389 MEMB 71 POPC HS HAL1 0.900000E-01 1.00800 0 + 16390 MEMB 71 POPC O21 OSL -0.490000 15.9994 0 + 16391 MEMB 71 POPC C21 CL 0.900000 12.0110 0 + 16392 MEMB 71 POPC O22 OBL -0.630000 15.9994 0 + 16393 MEMB 71 POPC C22 CTL2 -0.220000 12.0110 0 + 16394 MEMB 71 POPC H2R HAL2 0.900000E-01 1.00800 0 + 16395 MEMB 71 POPC H2S HAL2 0.900000E-01 1.00800 0 + 16396 MEMB 71 POPC C3 CTL2 0.800000E-01 12.0110 0 + 16397 MEMB 71 POPC HX HAL2 0.900000E-01 1.00800 0 + 16398 MEMB 71 POPC HY HAL2 0.900000E-01 1.00800 0 + 16399 MEMB 71 POPC O31 OSL -0.490000 15.9994 0 + 16400 MEMB 71 POPC C31 CL 0.900000 12.0110 0 + 16401 MEMB 71 POPC O32 OBL -0.630000 15.9994 0 + 16402 MEMB 71 POPC C32 CTL2 -0.220000 12.0110 0 + 16403 MEMB 71 POPC H2X HAL2 0.900000E-01 1.00800 0 + 16404 MEMB 71 POPC H2Y HAL2 0.900000E-01 1.00800 0 + 16405 MEMB 71 POPC C23 CTL2 -0.180000 12.0110 0 + 16406 MEMB 71 POPC H3R HAL2 0.900000E-01 1.00800 0 + 16407 MEMB 71 POPC H3S HAL2 0.900000E-01 1.00800 0 + 16408 MEMB 71 POPC C24 CTL2 -0.180000 12.0110 0 + 16409 MEMB 71 POPC H4R HAL2 0.900000E-01 1.00800 0 + 16410 MEMB 71 POPC H4S HAL2 0.900000E-01 1.00800 0 + 16411 MEMB 71 POPC C25 CTL2 -0.180000 12.0110 0 + 16412 MEMB 71 POPC H5R HAL2 0.900000E-01 1.00800 0 + 16413 MEMB 71 POPC H5S HAL2 0.900000E-01 1.00800 0 + 16414 MEMB 71 POPC C26 CTL2 -0.180000 12.0110 0 + 16415 MEMB 71 POPC H6R HAL2 0.900000E-01 1.00800 0 + 16416 MEMB 71 POPC H6S HAL2 0.900000E-01 1.00800 0 + 16417 MEMB 71 POPC C27 CTL2 -0.180000 12.0110 0 + 16418 MEMB 71 POPC H7R HAL2 0.900000E-01 1.00800 0 + 16419 MEMB 71 POPC H7S HAL2 0.900000E-01 1.00800 0 + 16420 MEMB 71 POPC C28 CTL2 -0.180000 12.0110 0 + 16421 MEMB 71 POPC H8R HAL2 0.900000E-01 1.00800 0 + 16422 MEMB 71 POPC H8S HAL2 0.900000E-01 1.00800 0 + 16423 MEMB 71 POPC C29 CEL1 -0.150000 12.0110 0 + 16424 MEMB 71 POPC H91 HEL1 0.150000 1.00800 0 + 16425 MEMB 71 POPC C210 CEL1 -0.150000 12.0110 0 + 16426 MEMB 71 POPC H101 HEL1 0.150000 1.00800 0 + 16427 MEMB 71 POPC C211 CTL2 -0.180000 12.0110 0 + 16428 MEMB 71 POPC H11R HAL2 0.900000E-01 1.00800 0 + 16429 MEMB 71 POPC H11S HAL2 0.900000E-01 1.00800 0 + 16430 MEMB 71 POPC C212 CTL2 -0.180000 12.0110 0 + 16431 MEMB 71 POPC H12R HAL2 0.900000E-01 1.00800 0 + 16432 MEMB 71 POPC H12S HAL2 0.900000E-01 1.00800 0 + 16433 MEMB 71 POPC C213 CTL2 -0.180000 12.0110 0 + 16434 MEMB 71 POPC H13R HAL2 0.900000E-01 1.00800 0 + 16435 MEMB 71 POPC H13S HAL2 0.900000E-01 1.00800 0 + 16436 MEMB 71 POPC C214 CTL2 -0.180000 12.0110 0 + 16437 MEMB 71 POPC H14R HAL2 0.900000E-01 1.00800 0 + 16438 MEMB 71 POPC H14S HAL2 0.900000E-01 1.00800 0 + 16439 MEMB 71 POPC C215 CTL2 -0.180000 12.0110 0 + 16440 MEMB 71 POPC H15R HAL2 0.900000E-01 1.00800 0 + 16441 MEMB 71 POPC H15S HAL2 0.900000E-01 1.00800 0 + 16442 MEMB 71 POPC C216 CTL2 -0.180000 12.0110 0 + 16443 MEMB 71 POPC H16R HAL2 0.900000E-01 1.00800 0 + 16444 MEMB 71 POPC H16S HAL2 0.900000E-01 1.00800 0 + 16445 MEMB 71 POPC C217 CTL2 -0.180000 12.0110 0 + 16446 MEMB 71 POPC H17R HAL2 0.900000E-01 1.00800 0 + 16447 MEMB 71 POPC H17S HAL2 0.900000E-01 1.00800 0 + 16448 MEMB 71 POPC C218 CTL3 -0.270000 12.0110 0 + 16449 MEMB 71 POPC H18R HAL3 0.900000E-01 1.00800 0 + 16450 MEMB 71 POPC H18S HAL3 0.900000E-01 1.00800 0 + 16451 MEMB 71 POPC H18T HAL3 0.900000E-01 1.00800 0 + 16452 MEMB 71 POPC C33 CTL2 -0.180000 12.0110 0 + 16453 MEMB 71 POPC H3X HAL2 0.900000E-01 1.00800 0 + 16454 MEMB 71 POPC H3Y HAL2 0.900000E-01 1.00800 0 + 16455 MEMB 71 POPC C34 CTL2 -0.180000 12.0110 0 + 16456 MEMB 71 POPC H4X HAL2 0.900000E-01 1.00800 0 + 16457 MEMB 71 POPC H4Y HAL2 0.900000E-01 1.00800 0 + 16458 MEMB 71 POPC C35 CTL2 -0.180000 12.0110 0 + 16459 MEMB 71 POPC H5X HAL2 0.900000E-01 1.00800 0 + 16460 MEMB 71 POPC H5Y HAL2 0.900000E-01 1.00800 0 + 16461 MEMB 71 POPC C36 CTL2 -0.180000 12.0110 0 + 16462 MEMB 71 POPC H6X HAL2 0.900000E-01 1.00800 0 + 16463 MEMB 71 POPC H6Y HAL2 0.900000E-01 1.00800 0 + 16464 MEMB 71 POPC C37 CTL2 -0.180000 12.0110 0 + 16465 MEMB 71 POPC H7X HAL2 0.900000E-01 1.00800 0 + 16466 MEMB 71 POPC H7Y HAL2 0.900000E-01 1.00800 0 + 16467 MEMB 71 POPC C38 CTL2 -0.180000 12.0110 0 + 16468 MEMB 71 POPC H8X HAL2 0.900000E-01 1.00800 0 + 16469 MEMB 71 POPC H8Y HAL2 0.900000E-01 1.00800 0 + 16470 MEMB 71 POPC C39 CTL2 -0.180000 12.0110 0 + 16471 MEMB 71 POPC H9X HAL2 0.900000E-01 1.00800 0 + 16472 MEMB 71 POPC H9Y HAL2 0.900000E-01 1.00800 0 + 16473 MEMB 71 POPC C310 CTL2 -0.180000 12.0110 0 + 16474 MEMB 71 POPC H10X HAL2 0.900000E-01 1.00800 0 + 16475 MEMB 71 POPC H10Y HAL2 0.900000E-01 1.00800 0 + 16476 MEMB 71 POPC C311 CTL2 -0.180000 12.0110 0 + 16477 MEMB 71 POPC H11X HAL2 0.900000E-01 1.00800 0 + 16478 MEMB 71 POPC H11Y HAL2 0.900000E-01 1.00800 0 + 16479 MEMB 71 POPC C312 CTL2 -0.180000 12.0110 0 + 16480 MEMB 71 POPC H12X HAL2 0.900000E-01 1.00800 0 + 16481 MEMB 71 POPC H12Y HAL2 0.900000E-01 1.00800 0 + 16482 MEMB 71 POPC C313 CTL2 -0.180000 12.0110 0 + 16483 MEMB 71 POPC H13X HAL2 0.900000E-01 1.00800 0 + 16484 MEMB 71 POPC H13Y HAL2 0.900000E-01 1.00800 0 + 16485 MEMB 71 POPC C314 CTL2 -0.180000 12.0110 0 + 16486 MEMB 71 POPC H14X HAL2 0.900000E-01 1.00800 0 + 16487 MEMB 71 POPC H14Y HAL2 0.900000E-01 1.00800 0 + 16488 MEMB 71 POPC C315 CTL2 -0.180000 12.0110 0 + 16489 MEMB 71 POPC H15X HAL2 0.900000E-01 1.00800 0 + 16490 MEMB 71 POPC H15Y HAL2 0.900000E-01 1.00800 0 + 16491 MEMB 71 POPC C316 CTL3 -0.270000 12.0110 0 + 16492 MEMB 71 POPC H16X HAL3 0.900000E-01 1.00800 0 + 16493 MEMB 71 POPC H16Y HAL3 0.900000E-01 1.00800 0 + 16494 MEMB 71 POPC H16Z HAL3 0.900000E-01 1.00800 0 + 16495 MEMB 72 POPC N NTL -0.600000 14.0070 0 + 16496 MEMB 72 POPC C12 CTL2 -0.100000 12.0110 0 + 16497 MEMB 72 POPC H12A HL 0.250000 1.00800 0 + 16498 MEMB 72 POPC H12B HL 0.250000 1.00800 0 + 16499 MEMB 72 POPC C13 CTL5 -0.350000 12.0110 0 + 16500 MEMB 72 POPC H13A HL 0.250000 1.00800 0 + 16501 MEMB 72 POPC H13B HL 0.250000 1.00800 0 + 16502 MEMB 72 POPC H13C HL 0.250000 1.00800 0 + 16503 MEMB 72 POPC C14 CTL5 -0.350000 12.0110 0 + 16504 MEMB 72 POPC H14A HL 0.250000 1.00800 0 + 16505 MEMB 72 POPC H14B HL 0.250000 1.00800 0 + 16506 MEMB 72 POPC H14C HL 0.250000 1.00800 0 + 16507 MEMB 72 POPC C15 CTL5 -0.350000 12.0110 0 + 16508 MEMB 72 POPC H15A HL 0.250000 1.00800 0 + 16509 MEMB 72 POPC H15B HL 0.250000 1.00800 0 + 16510 MEMB 72 POPC H15C HL 0.250000 1.00800 0 + 16511 MEMB 72 POPC C11 CTL2 -0.800000E-01 12.0110 0 + 16512 MEMB 72 POPC H11A HAL2 0.900000E-01 1.00800 0 + 16513 MEMB 72 POPC H11B HAL2 0.900000E-01 1.00800 0 + 16514 MEMB 72 POPC P PL 1.50000 30.9740 0 + 16515 MEMB 72 POPC O13 O2L -0.780000 15.9994 0 + 16516 MEMB 72 POPC O14 O2L -0.780000 15.9994 0 + 16517 MEMB 72 POPC O12 OSLP -0.570000 15.9994 0 + 16518 MEMB 72 POPC O11 OSLP -0.570000 15.9994 0 + 16519 MEMB 72 POPC C1 CTL2 -0.800000E-01 12.0110 0 + 16520 MEMB 72 POPC HA HAL2 0.900000E-01 1.00800 0 + 16521 MEMB 72 POPC HB HAL2 0.900000E-01 1.00800 0 + 16522 MEMB 72 POPC C2 CTL1 0.170000 12.0110 0 + 16523 MEMB 72 POPC HS HAL1 0.900000E-01 1.00800 0 + 16524 MEMB 72 POPC O21 OSL -0.490000 15.9994 0 + 16525 MEMB 72 POPC C21 CL 0.900000 12.0110 0 + 16526 MEMB 72 POPC O22 OBL -0.630000 15.9994 0 + 16527 MEMB 72 POPC C22 CTL2 -0.220000 12.0110 0 + 16528 MEMB 72 POPC H2R HAL2 0.900000E-01 1.00800 0 + 16529 MEMB 72 POPC H2S HAL2 0.900000E-01 1.00800 0 + 16530 MEMB 72 POPC C3 CTL2 0.800000E-01 12.0110 0 + 16531 MEMB 72 POPC HX HAL2 0.900000E-01 1.00800 0 + 16532 MEMB 72 POPC HY HAL2 0.900000E-01 1.00800 0 + 16533 MEMB 72 POPC O31 OSL -0.490000 15.9994 0 + 16534 MEMB 72 POPC C31 CL 0.900000 12.0110 0 + 16535 MEMB 72 POPC O32 OBL -0.630000 15.9994 0 + 16536 MEMB 72 POPC C32 CTL2 -0.220000 12.0110 0 + 16537 MEMB 72 POPC H2X HAL2 0.900000E-01 1.00800 0 + 16538 MEMB 72 POPC H2Y HAL2 0.900000E-01 1.00800 0 + 16539 MEMB 72 POPC C23 CTL2 -0.180000 12.0110 0 + 16540 MEMB 72 POPC H3R HAL2 0.900000E-01 1.00800 0 + 16541 MEMB 72 POPC H3S HAL2 0.900000E-01 1.00800 0 + 16542 MEMB 72 POPC C24 CTL2 -0.180000 12.0110 0 + 16543 MEMB 72 POPC H4R HAL2 0.900000E-01 1.00800 0 + 16544 MEMB 72 POPC H4S HAL2 0.900000E-01 1.00800 0 + 16545 MEMB 72 POPC C25 CTL2 -0.180000 12.0110 0 + 16546 MEMB 72 POPC H5R HAL2 0.900000E-01 1.00800 0 + 16547 MEMB 72 POPC H5S HAL2 0.900000E-01 1.00800 0 + 16548 MEMB 72 POPC C26 CTL2 -0.180000 12.0110 0 + 16549 MEMB 72 POPC H6R HAL2 0.900000E-01 1.00800 0 + 16550 MEMB 72 POPC H6S HAL2 0.900000E-01 1.00800 0 + 16551 MEMB 72 POPC C27 CTL2 -0.180000 12.0110 0 + 16552 MEMB 72 POPC H7R HAL2 0.900000E-01 1.00800 0 + 16553 MEMB 72 POPC H7S HAL2 0.900000E-01 1.00800 0 + 16554 MEMB 72 POPC C28 CTL2 -0.180000 12.0110 0 + 16555 MEMB 72 POPC H8R HAL2 0.900000E-01 1.00800 0 + 16556 MEMB 72 POPC H8S HAL2 0.900000E-01 1.00800 0 + 16557 MEMB 72 POPC C29 CEL1 -0.150000 12.0110 0 + 16558 MEMB 72 POPC H91 HEL1 0.150000 1.00800 0 + 16559 MEMB 72 POPC C210 CEL1 -0.150000 12.0110 0 + 16560 MEMB 72 POPC H101 HEL1 0.150000 1.00800 0 + 16561 MEMB 72 POPC C211 CTL2 -0.180000 12.0110 0 + 16562 MEMB 72 POPC H11R HAL2 0.900000E-01 1.00800 0 + 16563 MEMB 72 POPC H11S HAL2 0.900000E-01 1.00800 0 + 16564 MEMB 72 POPC C212 CTL2 -0.180000 12.0110 0 + 16565 MEMB 72 POPC H12R HAL2 0.900000E-01 1.00800 0 + 16566 MEMB 72 POPC H12S HAL2 0.900000E-01 1.00800 0 + 16567 MEMB 72 POPC C213 CTL2 -0.180000 12.0110 0 + 16568 MEMB 72 POPC H13R HAL2 0.900000E-01 1.00800 0 + 16569 MEMB 72 POPC H13S HAL2 0.900000E-01 1.00800 0 + 16570 MEMB 72 POPC C214 CTL2 -0.180000 12.0110 0 + 16571 MEMB 72 POPC H14R HAL2 0.900000E-01 1.00800 0 + 16572 MEMB 72 POPC H14S HAL2 0.900000E-01 1.00800 0 + 16573 MEMB 72 POPC C215 CTL2 -0.180000 12.0110 0 + 16574 MEMB 72 POPC H15R HAL2 0.900000E-01 1.00800 0 + 16575 MEMB 72 POPC H15S HAL2 0.900000E-01 1.00800 0 + 16576 MEMB 72 POPC C216 CTL2 -0.180000 12.0110 0 + 16577 MEMB 72 POPC H16R HAL2 0.900000E-01 1.00800 0 + 16578 MEMB 72 POPC H16S HAL2 0.900000E-01 1.00800 0 + 16579 MEMB 72 POPC C217 CTL2 -0.180000 12.0110 0 + 16580 MEMB 72 POPC H17R HAL2 0.900000E-01 1.00800 0 + 16581 MEMB 72 POPC H17S HAL2 0.900000E-01 1.00800 0 + 16582 MEMB 72 POPC C218 CTL3 -0.270000 12.0110 0 + 16583 MEMB 72 POPC H18R HAL3 0.900000E-01 1.00800 0 + 16584 MEMB 72 POPC H18S HAL3 0.900000E-01 1.00800 0 + 16585 MEMB 72 POPC H18T HAL3 0.900000E-01 1.00800 0 + 16586 MEMB 72 POPC C33 CTL2 -0.180000 12.0110 0 + 16587 MEMB 72 POPC H3X HAL2 0.900000E-01 1.00800 0 + 16588 MEMB 72 POPC H3Y HAL2 0.900000E-01 1.00800 0 + 16589 MEMB 72 POPC C34 CTL2 -0.180000 12.0110 0 + 16590 MEMB 72 POPC H4X HAL2 0.900000E-01 1.00800 0 + 16591 MEMB 72 POPC H4Y HAL2 0.900000E-01 1.00800 0 + 16592 MEMB 72 POPC C35 CTL2 -0.180000 12.0110 0 + 16593 MEMB 72 POPC H5X HAL2 0.900000E-01 1.00800 0 + 16594 MEMB 72 POPC H5Y HAL2 0.900000E-01 1.00800 0 + 16595 MEMB 72 POPC C36 CTL2 -0.180000 12.0110 0 + 16596 MEMB 72 POPC H6X HAL2 0.900000E-01 1.00800 0 + 16597 MEMB 72 POPC H6Y HAL2 0.900000E-01 1.00800 0 + 16598 MEMB 72 POPC C37 CTL2 -0.180000 12.0110 0 + 16599 MEMB 72 POPC H7X HAL2 0.900000E-01 1.00800 0 + 16600 MEMB 72 POPC H7Y HAL2 0.900000E-01 1.00800 0 + 16601 MEMB 72 POPC C38 CTL2 -0.180000 12.0110 0 + 16602 MEMB 72 POPC H8X HAL2 0.900000E-01 1.00800 0 + 16603 MEMB 72 POPC H8Y HAL2 0.900000E-01 1.00800 0 + 16604 MEMB 72 POPC C39 CTL2 -0.180000 12.0110 0 + 16605 MEMB 72 POPC H9X HAL2 0.900000E-01 1.00800 0 + 16606 MEMB 72 POPC H9Y HAL2 0.900000E-01 1.00800 0 + 16607 MEMB 72 POPC C310 CTL2 -0.180000 12.0110 0 + 16608 MEMB 72 POPC H10X HAL2 0.900000E-01 1.00800 0 + 16609 MEMB 72 POPC H10Y HAL2 0.900000E-01 1.00800 0 + 16610 MEMB 72 POPC C311 CTL2 -0.180000 12.0110 0 + 16611 MEMB 72 POPC H11X HAL2 0.900000E-01 1.00800 0 + 16612 MEMB 72 POPC H11Y HAL2 0.900000E-01 1.00800 0 + 16613 MEMB 72 POPC C312 CTL2 -0.180000 12.0110 0 + 16614 MEMB 72 POPC H12X HAL2 0.900000E-01 1.00800 0 + 16615 MEMB 72 POPC H12Y HAL2 0.900000E-01 1.00800 0 + 16616 MEMB 72 POPC C313 CTL2 -0.180000 12.0110 0 + 16617 MEMB 72 POPC H13X HAL2 0.900000E-01 1.00800 0 + 16618 MEMB 72 POPC H13Y HAL2 0.900000E-01 1.00800 0 + 16619 MEMB 72 POPC C314 CTL2 -0.180000 12.0110 0 + 16620 MEMB 72 POPC H14X HAL2 0.900000E-01 1.00800 0 + 16621 MEMB 72 POPC H14Y HAL2 0.900000E-01 1.00800 0 + 16622 MEMB 72 POPC C315 CTL2 -0.180000 12.0110 0 + 16623 MEMB 72 POPC H15X HAL2 0.900000E-01 1.00800 0 + 16624 MEMB 72 POPC H15Y HAL2 0.900000E-01 1.00800 0 + 16625 MEMB 72 POPC C316 CTL3 -0.270000 12.0110 0 + 16626 MEMB 72 POPC H16X HAL3 0.900000E-01 1.00800 0 + 16627 MEMB 72 POPC H16Y HAL3 0.900000E-01 1.00800 0 + 16628 MEMB 72 POPC H16Z HAL3 0.900000E-01 1.00800 0 + 16629 MEMB 73 POPC N NTL -0.600000 14.0070 0 + 16630 MEMB 73 POPC C12 CTL2 -0.100000 12.0110 0 + 16631 MEMB 73 POPC H12A HL 0.250000 1.00800 0 + 16632 MEMB 73 POPC H12B HL 0.250000 1.00800 0 + 16633 MEMB 73 POPC C13 CTL5 -0.350000 12.0110 0 + 16634 MEMB 73 POPC H13A HL 0.250000 1.00800 0 + 16635 MEMB 73 POPC H13B HL 0.250000 1.00800 0 + 16636 MEMB 73 POPC H13C HL 0.250000 1.00800 0 + 16637 MEMB 73 POPC C14 CTL5 -0.350000 12.0110 0 + 16638 MEMB 73 POPC H14A HL 0.250000 1.00800 0 + 16639 MEMB 73 POPC H14B HL 0.250000 1.00800 0 + 16640 MEMB 73 POPC H14C HL 0.250000 1.00800 0 + 16641 MEMB 73 POPC C15 CTL5 -0.350000 12.0110 0 + 16642 MEMB 73 POPC H15A HL 0.250000 1.00800 0 + 16643 MEMB 73 POPC H15B HL 0.250000 1.00800 0 + 16644 MEMB 73 POPC H15C HL 0.250000 1.00800 0 + 16645 MEMB 73 POPC C11 CTL2 -0.800000E-01 12.0110 0 + 16646 MEMB 73 POPC H11A HAL2 0.900000E-01 1.00800 0 + 16647 MEMB 73 POPC H11B HAL2 0.900000E-01 1.00800 0 + 16648 MEMB 73 POPC P PL 1.50000 30.9740 0 + 16649 MEMB 73 POPC O13 O2L -0.780000 15.9994 0 + 16650 MEMB 73 POPC O14 O2L -0.780000 15.9994 0 + 16651 MEMB 73 POPC O12 OSLP -0.570000 15.9994 0 + 16652 MEMB 73 POPC O11 OSLP -0.570000 15.9994 0 + 16653 MEMB 73 POPC C1 CTL2 -0.800000E-01 12.0110 0 + 16654 MEMB 73 POPC HA HAL2 0.900000E-01 1.00800 0 + 16655 MEMB 73 POPC HB HAL2 0.900000E-01 1.00800 0 + 16656 MEMB 73 POPC C2 CTL1 0.170000 12.0110 0 + 16657 MEMB 73 POPC HS HAL1 0.900000E-01 1.00800 0 + 16658 MEMB 73 POPC O21 OSL -0.490000 15.9994 0 + 16659 MEMB 73 POPC C21 CL 0.900000 12.0110 0 + 16660 MEMB 73 POPC O22 OBL -0.630000 15.9994 0 + 16661 MEMB 73 POPC C22 CTL2 -0.220000 12.0110 0 + 16662 MEMB 73 POPC H2R HAL2 0.900000E-01 1.00800 0 + 16663 MEMB 73 POPC H2S HAL2 0.900000E-01 1.00800 0 + 16664 MEMB 73 POPC C3 CTL2 0.800000E-01 12.0110 0 + 16665 MEMB 73 POPC HX HAL2 0.900000E-01 1.00800 0 + 16666 MEMB 73 POPC HY HAL2 0.900000E-01 1.00800 0 + 16667 MEMB 73 POPC O31 OSL -0.490000 15.9994 0 + 16668 MEMB 73 POPC C31 CL 0.900000 12.0110 0 + 16669 MEMB 73 POPC O32 OBL -0.630000 15.9994 0 + 16670 MEMB 73 POPC C32 CTL2 -0.220000 12.0110 0 + 16671 MEMB 73 POPC H2X HAL2 0.900000E-01 1.00800 0 + 16672 MEMB 73 POPC H2Y HAL2 0.900000E-01 1.00800 0 + 16673 MEMB 73 POPC C23 CTL2 -0.180000 12.0110 0 + 16674 MEMB 73 POPC H3R HAL2 0.900000E-01 1.00800 0 + 16675 MEMB 73 POPC H3S HAL2 0.900000E-01 1.00800 0 + 16676 MEMB 73 POPC C24 CTL2 -0.180000 12.0110 0 + 16677 MEMB 73 POPC H4R HAL2 0.900000E-01 1.00800 0 + 16678 MEMB 73 POPC H4S HAL2 0.900000E-01 1.00800 0 + 16679 MEMB 73 POPC C25 CTL2 -0.180000 12.0110 0 + 16680 MEMB 73 POPC H5R HAL2 0.900000E-01 1.00800 0 + 16681 MEMB 73 POPC H5S HAL2 0.900000E-01 1.00800 0 + 16682 MEMB 73 POPC C26 CTL2 -0.180000 12.0110 0 + 16683 MEMB 73 POPC H6R HAL2 0.900000E-01 1.00800 0 + 16684 MEMB 73 POPC H6S HAL2 0.900000E-01 1.00800 0 + 16685 MEMB 73 POPC C27 CTL2 -0.180000 12.0110 0 + 16686 MEMB 73 POPC H7R HAL2 0.900000E-01 1.00800 0 + 16687 MEMB 73 POPC H7S HAL2 0.900000E-01 1.00800 0 + 16688 MEMB 73 POPC C28 CTL2 -0.180000 12.0110 0 + 16689 MEMB 73 POPC H8R HAL2 0.900000E-01 1.00800 0 + 16690 MEMB 73 POPC H8S HAL2 0.900000E-01 1.00800 0 + 16691 MEMB 73 POPC C29 CEL1 -0.150000 12.0110 0 + 16692 MEMB 73 POPC H91 HEL1 0.150000 1.00800 0 + 16693 MEMB 73 POPC C210 CEL1 -0.150000 12.0110 0 + 16694 MEMB 73 POPC H101 HEL1 0.150000 1.00800 0 + 16695 MEMB 73 POPC C211 CTL2 -0.180000 12.0110 0 + 16696 MEMB 73 POPC H11R HAL2 0.900000E-01 1.00800 0 + 16697 MEMB 73 POPC H11S HAL2 0.900000E-01 1.00800 0 + 16698 MEMB 73 POPC C212 CTL2 -0.180000 12.0110 0 + 16699 MEMB 73 POPC H12R HAL2 0.900000E-01 1.00800 0 + 16700 MEMB 73 POPC H12S HAL2 0.900000E-01 1.00800 0 + 16701 MEMB 73 POPC C213 CTL2 -0.180000 12.0110 0 + 16702 MEMB 73 POPC H13R HAL2 0.900000E-01 1.00800 0 + 16703 MEMB 73 POPC H13S HAL2 0.900000E-01 1.00800 0 + 16704 MEMB 73 POPC C214 CTL2 -0.180000 12.0110 0 + 16705 MEMB 73 POPC H14R HAL2 0.900000E-01 1.00800 0 + 16706 MEMB 73 POPC H14S HAL2 0.900000E-01 1.00800 0 + 16707 MEMB 73 POPC C215 CTL2 -0.180000 12.0110 0 + 16708 MEMB 73 POPC H15R HAL2 0.900000E-01 1.00800 0 + 16709 MEMB 73 POPC H15S HAL2 0.900000E-01 1.00800 0 + 16710 MEMB 73 POPC C216 CTL2 -0.180000 12.0110 0 + 16711 MEMB 73 POPC H16R HAL2 0.900000E-01 1.00800 0 + 16712 MEMB 73 POPC H16S HAL2 0.900000E-01 1.00800 0 + 16713 MEMB 73 POPC C217 CTL2 -0.180000 12.0110 0 + 16714 MEMB 73 POPC H17R HAL2 0.900000E-01 1.00800 0 + 16715 MEMB 73 POPC H17S HAL2 0.900000E-01 1.00800 0 + 16716 MEMB 73 POPC C218 CTL3 -0.270000 12.0110 0 + 16717 MEMB 73 POPC H18R HAL3 0.900000E-01 1.00800 0 + 16718 MEMB 73 POPC H18S HAL3 0.900000E-01 1.00800 0 + 16719 MEMB 73 POPC H18T HAL3 0.900000E-01 1.00800 0 + 16720 MEMB 73 POPC C33 CTL2 -0.180000 12.0110 0 + 16721 MEMB 73 POPC H3X HAL2 0.900000E-01 1.00800 0 + 16722 MEMB 73 POPC H3Y HAL2 0.900000E-01 1.00800 0 + 16723 MEMB 73 POPC C34 CTL2 -0.180000 12.0110 0 + 16724 MEMB 73 POPC H4X HAL2 0.900000E-01 1.00800 0 + 16725 MEMB 73 POPC H4Y HAL2 0.900000E-01 1.00800 0 + 16726 MEMB 73 POPC C35 CTL2 -0.180000 12.0110 0 + 16727 MEMB 73 POPC H5X HAL2 0.900000E-01 1.00800 0 + 16728 MEMB 73 POPC H5Y HAL2 0.900000E-01 1.00800 0 + 16729 MEMB 73 POPC C36 CTL2 -0.180000 12.0110 0 + 16730 MEMB 73 POPC H6X HAL2 0.900000E-01 1.00800 0 + 16731 MEMB 73 POPC H6Y HAL2 0.900000E-01 1.00800 0 + 16732 MEMB 73 POPC C37 CTL2 -0.180000 12.0110 0 + 16733 MEMB 73 POPC H7X HAL2 0.900000E-01 1.00800 0 + 16734 MEMB 73 POPC H7Y HAL2 0.900000E-01 1.00800 0 + 16735 MEMB 73 POPC C38 CTL2 -0.180000 12.0110 0 + 16736 MEMB 73 POPC H8X HAL2 0.900000E-01 1.00800 0 + 16737 MEMB 73 POPC H8Y HAL2 0.900000E-01 1.00800 0 + 16738 MEMB 73 POPC C39 CTL2 -0.180000 12.0110 0 + 16739 MEMB 73 POPC H9X HAL2 0.900000E-01 1.00800 0 + 16740 MEMB 73 POPC H9Y HAL2 0.900000E-01 1.00800 0 + 16741 MEMB 73 POPC C310 CTL2 -0.180000 12.0110 0 + 16742 MEMB 73 POPC H10X HAL2 0.900000E-01 1.00800 0 + 16743 MEMB 73 POPC H10Y HAL2 0.900000E-01 1.00800 0 + 16744 MEMB 73 POPC C311 CTL2 -0.180000 12.0110 0 + 16745 MEMB 73 POPC H11X HAL2 0.900000E-01 1.00800 0 + 16746 MEMB 73 POPC H11Y HAL2 0.900000E-01 1.00800 0 + 16747 MEMB 73 POPC C312 CTL2 -0.180000 12.0110 0 + 16748 MEMB 73 POPC H12X HAL2 0.900000E-01 1.00800 0 + 16749 MEMB 73 POPC H12Y HAL2 0.900000E-01 1.00800 0 + 16750 MEMB 73 POPC C313 CTL2 -0.180000 12.0110 0 + 16751 MEMB 73 POPC H13X HAL2 0.900000E-01 1.00800 0 + 16752 MEMB 73 POPC H13Y HAL2 0.900000E-01 1.00800 0 + 16753 MEMB 73 POPC C314 CTL2 -0.180000 12.0110 0 + 16754 MEMB 73 POPC H14X HAL2 0.900000E-01 1.00800 0 + 16755 MEMB 73 POPC H14Y HAL2 0.900000E-01 1.00800 0 + 16756 MEMB 73 POPC C315 CTL2 -0.180000 12.0110 0 + 16757 MEMB 73 POPC H15X HAL2 0.900000E-01 1.00800 0 + 16758 MEMB 73 POPC H15Y HAL2 0.900000E-01 1.00800 0 + 16759 MEMB 73 POPC C316 CTL3 -0.270000 12.0110 0 + 16760 MEMB 73 POPC H16X HAL3 0.900000E-01 1.00800 0 + 16761 MEMB 73 POPC H16Y HAL3 0.900000E-01 1.00800 0 + 16762 MEMB 73 POPC H16Z HAL3 0.900000E-01 1.00800 0 + 16763 MEMB 74 POPC N NTL -0.600000 14.0070 0 + 16764 MEMB 74 POPC C12 CTL2 -0.100000 12.0110 0 + 16765 MEMB 74 POPC H12A HL 0.250000 1.00800 0 + 16766 MEMB 74 POPC H12B HL 0.250000 1.00800 0 + 16767 MEMB 74 POPC C13 CTL5 -0.350000 12.0110 0 + 16768 MEMB 74 POPC H13A HL 0.250000 1.00800 0 + 16769 MEMB 74 POPC H13B HL 0.250000 1.00800 0 + 16770 MEMB 74 POPC H13C HL 0.250000 1.00800 0 + 16771 MEMB 74 POPC C14 CTL5 -0.350000 12.0110 0 + 16772 MEMB 74 POPC H14A HL 0.250000 1.00800 0 + 16773 MEMB 74 POPC H14B HL 0.250000 1.00800 0 + 16774 MEMB 74 POPC H14C HL 0.250000 1.00800 0 + 16775 MEMB 74 POPC C15 CTL5 -0.350000 12.0110 0 + 16776 MEMB 74 POPC H15A HL 0.250000 1.00800 0 + 16777 MEMB 74 POPC H15B HL 0.250000 1.00800 0 + 16778 MEMB 74 POPC H15C HL 0.250000 1.00800 0 + 16779 MEMB 74 POPC C11 CTL2 -0.800000E-01 12.0110 0 + 16780 MEMB 74 POPC H11A HAL2 0.900000E-01 1.00800 0 + 16781 MEMB 74 POPC H11B HAL2 0.900000E-01 1.00800 0 + 16782 MEMB 74 POPC P PL 1.50000 30.9740 0 + 16783 MEMB 74 POPC O13 O2L -0.780000 15.9994 0 + 16784 MEMB 74 POPC O14 O2L -0.780000 15.9994 0 + 16785 MEMB 74 POPC O12 OSLP -0.570000 15.9994 0 + 16786 MEMB 74 POPC O11 OSLP -0.570000 15.9994 0 + 16787 MEMB 74 POPC C1 CTL2 -0.800000E-01 12.0110 0 + 16788 MEMB 74 POPC HA HAL2 0.900000E-01 1.00800 0 + 16789 MEMB 74 POPC HB HAL2 0.900000E-01 1.00800 0 + 16790 MEMB 74 POPC C2 CTL1 0.170000 12.0110 0 + 16791 MEMB 74 POPC HS HAL1 0.900000E-01 1.00800 0 + 16792 MEMB 74 POPC O21 OSL -0.490000 15.9994 0 + 16793 MEMB 74 POPC C21 CL 0.900000 12.0110 0 + 16794 MEMB 74 POPC O22 OBL -0.630000 15.9994 0 + 16795 MEMB 74 POPC C22 CTL2 -0.220000 12.0110 0 + 16796 MEMB 74 POPC H2R HAL2 0.900000E-01 1.00800 0 + 16797 MEMB 74 POPC H2S HAL2 0.900000E-01 1.00800 0 + 16798 MEMB 74 POPC C3 CTL2 0.800000E-01 12.0110 0 + 16799 MEMB 74 POPC HX HAL2 0.900000E-01 1.00800 0 + 16800 MEMB 74 POPC HY HAL2 0.900000E-01 1.00800 0 + 16801 MEMB 74 POPC O31 OSL -0.490000 15.9994 0 + 16802 MEMB 74 POPC C31 CL 0.900000 12.0110 0 + 16803 MEMB 74 POPC O32 OBL -0.630000 15.9994 0 + 16804 MEMB 74 POPC C32 CTL2 -0.220000 12.0110 0 + 16805 MEMB 74 POPC H2X HAL2 0.900000E-01 1.00800 0 + 16806 MEMB 74 POPC H2Y HAL2 0.900000E-01 1.00800 0 + 16807 MEMB 74 POPC C23 CTL2 -0.180000 12.0110 0 + 16808 MEMB 74 POPC H3R HAL2 0.900000E-01 1.00800 0 + 16809 MEMB 74 POPC H3S HAL2 0.900000E-01 1.00800 0 + 16810 MEMB 74 POPC C24 CTL2 -0.180000 12.0110 0 + 16811 MEMB 74 POPC H4R HAL2 0.900000E-01 1.00800 0 + 16812 MEMB 74 POPC H4S HAL2 0.900000E-01 1.00800 0 + 16813 MEMB 74 POPC C25 CTL2 -0.180000 12.0110 0 + 16814 MEMB 74 POPC H5R HAL2 0.900000E-01 1.00800 0 + 16815 MEMB 74 POPC H5S HAL2 0.900000E-01 1.00800 0 + 16816 MEMB 74 POPC C26 CTL2 -0.180000 12.0110 0 + 16817 MEMB 74 POPC H6R HAL2 0.900000E-01 1.00800 0 + 16818 MEMB 74 POPC H6S HAL2 0.900000E-01 1.00800 0 + 16819 MEMB 74 POPC C27 CTL2 -0.180000 12.0110 0 + 16820 MEMB 74 POPC H7R HAL2 0.900000E-01 1.00800 0 + 16821 MEMB 74 POPC H7S HAL2 0.900000E-01 1.00800 0 + 16822 MEMB 74 POPC C28 CTL2 -0.180000 12.0110 0 + 16823 MEMB 74 POPC H8R HAL2 0.900000E-01 1.00800 0 + 16824 MEMB 74 POPC H8S HAL2 0.900000E-01 1.00800 0 + 16825 MEMB 74 POPC C29 CEL1 -0.150000 12.0110 0 + 16826 MEMB 74 POPC H91 HEL1 0.150000 1.00800 0 + 16827 MEMB 74 POPC C210 CEL1 -0.150000 12.0110 0 + 16828 MEMB 74 POPC H101 HEL1 0.150000 1.00800 0 + 16829 MEMB 74 POPC C211 CTL2 -0.180000 12.0110 0 + 16830 MEMB 74 POPC H11R HAL2 0.900000E-01 1.00800 0 + 16831 MEMB 74 POPC H11S HAL2 0.900000E-01 1.00800 0 + 16832 MEMB 74 POPC C212 CTL2 -0.180000 12.0110 0 + 16833 MEMB 74 POPC H12R HAL2 0.900000E-01 1.00800 0 + 16834 MEMB 74 POPC H12S HAL2 0.900000E-01 1.00800 0 + 16835 MEMB 74 POPC C213 CTL2 -0.180000 12.0110 0 + 16836 MEMB 74 POPC H13R HAL2 0.900000E-01 1.00800 0 + 16837 MEMB 74 POPC H13S HAL2 0.900000E-01 1.00800 0 + 16838 MEMB 74 POPC C214 CTL2 -0.180000 12.0110 0 + 16839 MEMB 74 POPC H14R HAL2 0.900000E-01 1.00800 0 + 16840 MEMB 74 POPC H14S HAL2 0.900000E-01 1.00800 0 + 16841 MEMB 74 POPC C215 CTL2 -0.180000 12.0110 0 + 16842 MEMB 74 POPC H15R HAL2 0.900000E-01 1.00800 0 + 16843 MEMB 74 POPC H15S HAL2 0.900000E-01 1.00800 0 + 16844 MEMB 74 POPC C216 CTL2 -0.180000 12.0110 0 + 16845 MEMB 74 POPC H16R HAL2 0.900000E-01 1.00800 0 + 16846 MEMB 74 POPC H16S HAL2 0.900000E-01 1.00800 0 + 16847 MEMB 74 POPC C217 CTL2 -0.180000 12.0110 0 + 16848 MEMB 74 POPC H17R HAL2 0.900000E-01 1.00800 0 + 16849 MEMB 74 POPC H17S HAL2 0.900000E-01 1.00800 0 + 16850 MEMB 74 POPC C218 CTL3 -0.270000 12.0110 0 + 16851 MEMB 74 POPC H18R HAL3 0.900000E-01 1.00800 0 + 16852 MEMB 74 POPC H18S HAL3 0.900000E-01 1.00800 0 + 16853 MEMB 74 POPC H18T HAL3 0.900000E-01 1.00800 0 + 16854 MEMB 74 POPC C33 CTL2 -0.180000 12.0110 0 + 16855 MEMB 74 POPC H3X HAL2 0.900000E-01 1.00800 0 + 16856 MEMB 74 POPC H3Y HAL2 0.900000E-01 1.00800 0 + 16857 MEMB 74 POPC C34 CTL2 -0.180000 12.0110 0 + 16858 MEMB 74 POPC H4X HAL2 0.900000E-01 1.00800 0 + 16859 MEMB 74 POPC H4Y HAL2 0.900000E-01 1.00800 0 + 16860 MEMB 74 POPC C35 CTL2 -0.180000 12.0110 0 + 16861 MEMB 74 POPC H5X HAL2 0.900000E-01 1.00800 0 + 16862 MEMB 74 POPC H5Y HAL2 0.900000E-01 1.00800 0 + 16863 MEMB 74 POPC C36 CTL2 -0.180000 12.0110 0 + 16864 MEMB 74 POPC H6X HAL2 0.900000E-01 1.00800 0 + 16865 MEMB 74 POPC H6Y HAL2 0.900000E-01 1.00800 0 + 16866 MEMB 74 POPC C37 CTL2 -0.180000 12.0110 0 + 16867 MEMB 74 POPC H7X HAL2 0.900000E-01 1.00800 0 + 16868 MEMB 74 POPC H7Y HAL2 0.900000E-01 1.00800 0 + 16869 MEMB 74 POPC C38 CTL2 -0.180000 12.0110 0 + 16870 MEMB 74 POPC H8X HAL2 0.900000E-01 1.00800 0 + 16871 MEMB 74 POPC H8Y HAL2 0.900000E-01 1.00800 0 + 16872 MEMB 74 POPC C39 CTL2 -0.180000 12.0110 0 + 16873 MEMB 74 POPC H9X HAL2 0.900000E-01 1.00800 0 + 16874 MEMB 74 POPC H9Y HAL2 0.900000E-01 1.00800 0 + 16875 MEMB 74 POPC C310 CTL2 -0.180000 12.0110 0 + 16876 MEMB 74 POPC H10X HAL2 0.900000E-01 1.00800 0 + 16877 MEMB 74 POPC H10Y HAL2 0.900000E-01 1.00800 0 + 16878 MEMB 74 POPC C311 CTL2 -0.180000 12.0110 0 + 16879 MEMB 74 POPC H11X HAL2 0.900000E-01 1.00800 0 + 16880 MEMB 74 POPC H11Y HAL2 0.900000E-01 1.00800 0 + 16881 MEMB 74 POPC C312 CTL2 -0.180000 12.0110 0 + 16882 MEMB 74 POPC H12X HAL2 0.900000E-01 1.00800 0 + 16883 MEMB 74 POPC H12Y HAL2 0.900000E-01 1.00800 0 + 16884 MEMB 74 POPC C313 CTL2 -0.180000 12.0110 0 + 16885 MEMB 74 POPC H13X HAL2 0.900000E-01 1.00800 0 + 16886 MEMB 74 POPC H13Y HAL2 0.900000E-01 1.00800 0 + 16887 MEMB 74 POPC C314 CTL2 -0.180000 12.0110 0 + 16888 MEMB 74 POPC H14X HAL2 0.900000E-01 1.00800 0 + 16889 MEMB 74 POPC H14Y HAL2 0.900000E-01 1.00800 0 + 16890 MEMB 74 POPC C315 CTL2 -0.180000 12.0110 0 + 16891 MEMB 74 POPC H15X HAL2 0.900000E-01 1.00800 0 + 16892 MEMB 74 POPC H15Y HAL2 0.900000E-01 1.00800 0 + 16893 MEMB 74 POPC C316 CTL3 -0.270000 12.0110 0 + 16894 MEMB 74 POPC H16X HAL3 0.900000E-01 1.00800 0 + 16895 MEMB 74 POPC H16Y HAL3 0.900000E-01 1.00800 0 + 16896 MEMB 74 POPC H16Z HAL3 0.900000E-01 1.00800 0 + 16897 MEMB 75 POPC N NTL -0.600000 14.0070 0 + 16898 MEMB 75 POPC C12 CTL2 -0.100000 12.0110 0 + 16899 MEMB 75 POPC H12A HL 0.250000 1.00800 0 + 16900 MEMB 75 POPC H12B HL 0.250000 1.00800 0 + 16901 MEMB 75 POPC C13 CTL5 -0.350000 12.0110 0 + 16902 MEMB 75 POPC H13A HL 0.250000 1.00800 0 + 16903 MEMB 75 POPC H13B HL 0.250000 1.00800 0 + 16904 MEMB 75 POPC H13C HL 0.250000 1.00800 0 + 16905 MEMB 75 POPC C14 CTL5 -0.350000 12.0110 0 + 16906 MEMB 75 POPC H14A HL 0.250000 1.00800 0 + 16907 MEMB 75 POPC H14B HL 0.250000 1.00800 0 + 16908 MEMB 75 POPC H14C HL 0.250000 1.00800 0 + 16909 MEMB 75 POPC C15 CTL5 -0.350000 12.0110 0 + 16910 MEMB 75 POPC H15A HL 0.250000 1.00800 0 + 16911 MEMB 75 POPC H15B HL 0.250000 1.00800 0 + 16912 MEMB 75 POPC H15C HL 0.250000 1.00800 0 + 16913 MEMB 75 POPC C11 CTL2 -0.800000E-01 12.0110 0 + 16914 MEMB 75 POPC H11A HAL2 0.900000E-01 1.00800 0 + 16915 MEMB 75 POPC H11B HAL2 0.900000E-01 1.00800 0 + 16916 MEMB 75 POPC P PL 1.50000 30.9740 0 + 16917 MEMB 75 POPC O13 O2L -0.780000 15.9994 0 + 16918 MEMB 75 POPC O14 O2L -0.780000 15.9994 0 + 16919 MEMB 75 POPC O12 OSLP -0.570000 15.9994 0 + 16920 MEMB 75 POPC O11 OSLP -0.570000 15.9994 0 + 16921 MEMB 75 POPC C1 CTL2 -0.800000E-01 12.0110 0 + 16922 MEMB 75 POPC HA HAL2 0.900000E-01 1.00800 0 + 16923 MEMB 75 POPC HB HAL2 0.900000E-01 1.00800 0 + 16924 MEMB 75 POPC C2 CTL1 0.170000 12.0110 0 + 16925 MEMB 75 POPC HS HAL1 0.900000E-01 1.00800 0 + 16926 MEMB 75 POPC O21 OSL -0.490000 15.9994 0 + 16927 MEMB 75 POPC C21 CL 0.900000 12.0110 0 + 16928 MEMB 75 POPC O22 OBL -0.630000 15.9994 0 + 16929 MEMB 75 POPC C22 CTL2 -0.220000 12.0110 0 + 16930 MEMB 75 POPC H2R HAL2 0.900000E-01 1.00800 0 + 16931 MEMB 75 POPC H2S HAL2 0.900000E-01 1.00800 0 + 16932 MEMB 75 POPC C3 CTL2 0.800000E-01 12.0110 0 + 16933 MEMB 75 POPC HX HAL2 0.900000E-01 1.00800 0 + 16934 MEMB 75 POPC HY HAL2 0.900000E-01 1.00800 0 + 16935 MEMB 75 POPC O31 OSL -0.490000 15.9994 0 + 16936 MEMB 75 POPC C31 CL 0.900000 12.0110 0 + 16937 MEMB 75 POPC O32 OBL -0.630000 15.9994 0 + 16938 MEMB 75 POPC C32 CTL2 -0.220000 12.0110 0 + 16939 MEMB 75 POPC H2X HAL2 0.900000E-01 1.00800 0 + 16940 MEMB 75 POPC H2Y HAL2 0.900000E-01 1.00800 0 + 16941 MEMB 75 POPC C23 CTL2 -0.180000 12.0110 0 + 16942 MEMB 75 POPC H3R HAL2 0.900000E-01 1.00800 0 + 16943 MEMB 75 POPC H3S HAL2 0.900000E-01 1.00800 0 + 16944 MEMB 75 POPC C24 CTL2 -0.180000 12.0110 0 + 16945 MEMB 75 POPC H4R HAL2 0.900000E-01 1.00800 0 + 16946 MEMB 75 POPC H4S HAL2 0.900000E-01 1.00800 0 + 16947 MEMB 75 POPC C25 CTL2 -0.180000 12.0110 0 + 16948 MEMB 75 POPC H5R HAL2 0.900000E-01 1.00800 0 + 16949 MEMB 75 POPC H5S HAL2 0.900000E-01 1.00800 0 + 16950 MEMB 75 POPC C26 CTL2 -0.180000 12.0110 0 + 16951 MEMB 75 POPC H6R HAL2 0.900000E-01 1.00800 0 + 16952 MEMB 75 POPC H6S HAL2 0.900000E-01 1.00800 0 + 16953 MEMB 75 POPC C27 CTL2 -0.180000 12.0110 0 + 16954 MEMB 75 POPC H7R HAL2 0.900000E-01 1.00800 0 + 16955 MEMB 75 POPC H7S HAL2 0.900000E-01 1.00800 0 + 16956 MEMB 75 POPC C28 CTL2 -0.180000 12.0110 0 + 16957 MEMB 75 POPC H8R HAL2 0.900000E-01 1.00800 0 + 16958 MEMB 75 POPC H8S HAL2 0.900000E-01 1.00800 0 + 16959 MEMB 75 POPC C29 CEL1 -0.150000 12.0110 0 + 16960 MEMB 75 POPC H91 HEL1 0.150000 1.00800 0 + 16961 MEMB 75 POPC C210 CEL1 -0.150000 12.0110 0 + 16962 MEMB 75 POPC H101 HEL1 0.150000 1.00800 0 + 16963 MEMB 75 POPC C211 CTL2 -0.180000 12.0110 0 + 16964 MEMB 75 POPC H11R HAL2 0.900000E-01 1.00800 0 + 16965 MEMB 75 POPC H11S HAL2 0.900000E-01 1.00800 0 + 16966 MEMB 75 POPC C212 CTL2 -0.180000 12.0110 0 + 16967 MEMB 75 POPC H12R HAL2 0.900000E-01 1.00800 0 + 16968 MEMB 75 POPC H12S HAL2 0.900000E-01 1.00800 0 + 16969 MEMB 75 POPC C213 CTL2 -0.180000 12.0110 0 + 16970 MEMB 75 POPC H13R HAL2 0.900000E-01 1.00800 0 + 16971 MEMB 75 POPC H13S HAL2 0.900000E-01 1.00800 0 + 16972 MEMB 75 POPC C214 CTL2 -0.180000 12.0110 0 + 16973 MEMB 75 POPC H14R HAL2 0.900000E-01 1.00800 0 + 16974 MEMB 75 POPC H14S HAL2 0.900000E-01 1.00800 0 + 16975 MEMB 75 POPC C215 CTL2 -0.180000 12.0110 0 + 16976 MEMB 75 POPC H15R HAL2 0.900000E-01 1.00800 0 + 16977 MEMB 75 POPC H15S HAL2 0.900000E-01 1.00800 0 + 16978 MEMB 75 POPC C216 CTL2 -0.180000 12.0110 0 + 16979 MEMB 75 POPC H16R HAL2 0.900000E-01 1.00800 0 + 16980 MEMB 75 POPC H16S HAL2 0.900000E-01 1.00800 0 + 16981 MEMB 75 POPC C217 CTL2 -0.180000 12.0110 0 + 16982 MEMB 75 POPC H17R HAL2 0.900000E-01 1.00800 0 + 16983 MEMB 75 POPC H17S HAL2 0.900000E-01 1.00800 0 + 16984 MEMB 75 POPC C218 CTL3 -0.270000 12.0110 0 + 16985 MEMB 75 POPC H18R HAL3 0.900000E-01 1.00800 0 + 16986 MEMB 75 POPC H18S HAL3 0.900000E-01 1.00800 0 + 16987 MEMB 75 POPC H18T HAL3 0.900000E-01 1.00800 0 + 16988 MEMB 75 POPC C33 CTL2 -0.180000 12.0110 0 + 16989 MEMB 75 POPC H3X HAL2 0.900000E-01 1.00800 0 + 16990 MEMB 75 POPC H3Y HAL2 0.900000E-01 1.00800 0 + 16991 MEMB 75 POPC C34 CTL2 -0.180000 12.0110 0 + 16992 MEMB 75 POPC H4X HAL2 0.900000E-01 1.00800 0 + 16993 MEMB 75 POPC H4Y HAL2 0.900000E-01 1.00800 0 + 16994 MEMB 75 POPC C35 CTL2 -0.180000 12.0110 0 + 16995 MEMB 75 POPC H5X HAL2 0.900000E-01 1.00800 0 + 16996 MEMB 75 POPC H5Y HAL2 0.900000E-01 1.00800 0 + 16997 MEMB 75 POPC C36 CTL2 -0.180000 12.0110 0 + 16998 MEMB 75 POPC H6X HAL2 0.900000E-01 1.00800 0 + 16999 MEMB 75 POPC H6Y HAL2 0.900000E-01 1.00800 0 + 17000 MEMB 75 POPC C37 CTL2 -0.180000 12.0110 0 + 17001 MEMB 75 POPC H7X HAL2 0.900000E-01 1.00800 0 + 17002 MEMB 75 POPC H7Y HAL2 0.900000E-01 1.00800 0 + 17003 MEMB 75 POPC C38 CTL2 -0.180000 12.0110 0 + 17004 MEMB 75 POPC H8X HAL2 0.900000E-01 1.00800 0 + 17005 MEMB 75 POPC H8Y HAL2 0.900000E-01 1.00800 0 + 17006 MEMB 75 POPC C39 CTL2 -0.180000 12.0110 0 + 17007 MEMB 75 POPC H9X HAL2 0.900000E-01 1.00800 0 + 17008 MEMB 75 POPC H9Y HAL2 0.900000E-01 1.00800 0 + 17009 MEMB 75 POPC C310 CTL2 -0.180000 12.0110 0 + 17010 MEMB 75 POPC H10X HAL2 0.900000E-01 1.00800 0 + 17011 MEMB 75 POPC H10Y HAL2 0.900000E-01 1.00800 0 + 17012 MEMB 75 POPC C311 CTL2 -0.180000 12.0110 0 + 17013 MEMB 75 POPC H11X HAL2 0.900000E-01 1.00800 0 + 17014 MEMB 75 POPC H11Y HAL2 0.900000E-01 1.00800 0 + 17015 MEMB 75 POPC C312 CTL2 -0.180000 12.0110 0 + 17016 MEMB 75 POPC H12X HAL2 0.900000E-01 1.00800 0 + 17017 MEMB 75 POPC H12Y HAL2 0.900000E-01 1.00800 0 + 17018 MEMB 75 POPC C313 CTL2 -0.180000 12.0110 0 + 17019 MEMB 75 POPC H13X HAL2 0.900000E-01 1.00800 0 + 17020 MEMB 75 POPC H13Y HAL2 0.900000E-01 1.00800 0 + 17021 MEMB 75 POPC C314 CTL2 -0.180000 12.0110 0 + 17022 MEMB 75 POPC H14X HAL2 0.900000E-01 1.00800 0 + 17023 MEMB 75 POPC H14Y HAL2 0.900000E-01 1.00800 0 + 17024 MEMB 75 POPC C315 CTL2 -0.180000 12.0110 0 + 17025 MEMB 75 POPC H15X HAL2 0.900000E-01 1.00800 0 + 17026 MEMB 75 POPC H15Y HAL2 0.900000E-01 1.00800 0 + 17027 MEMB 75 POPC C316 CTL3 -0.270000 12.0110 0 + 17028 MEMB 75 POPC H16X HAL3 0.900000E-01 1.00800 0 + 17029 MEMB 75 POPC H16Y HAL3 0.900000E-01 1.00800 0 + 17030 MEMB 75 POPC H16Z HAL3 0.900000E-01 1.00800 0 + 17031 MEMB 76 POPC N NTL -0.600000 14.0070 0 + 17032 MEMB 76 POPC C12 CTL2 -0.100000 12.0110 0 + 17033 MEMB 76 POPC H12A HL 0.250000 1.00800 0 + 17034 MEMB 76 POPC H12B HL 0.250000 1.00800 0 + 17035 MEMB 76 POPC C13 CTL5 -0.350000 12.0110 0 + 17036 MEMB 76 POPC H13A HL 0.250000 1.00800 0 + 17037 MEMB 76 POPC H13B HL 0.250000 1.00800 0 + 17038 MEMB 76 POPC H13C HL 0.250000 1.00800 0 + 17039 MEMB 76 POPC C14 CTL5 -0.350000 12.0110 0 + 17040 MEMB 76 POPC H14A HL 0.250000 1.00800 0 + 17041 MEMB 76 POPC H14B HL 0.250000 1.00800 0 + 17042 MEMB 76 POPC H14C HL 0.250000 1.00800 0 + 17043 MEMB 76 POPC C15 CTL5 -0.350000 12.0110 0 + 17044 MEMB 76 POPC H15A HL 0.250000 1.00800 0 + 17045 MEMB 76 POPC H15B HL 0.250000 1.00800 0 + 17046 MEMB 76 POPC H15C HL 0.250000 1.00800 0 + 17047 MEMB 76 POPC C11 CTL2 -0.800000E-01 12.0110 0 + 17048 MEMB 76 POPC H11A HAL2 0.900000E-01 1.00800 0 + 17049 MEMB 76 POPC H11B HAL2 0.900000E-01 1.00800 0 + 17050 MEMB 76 POPC P PL 1.50000 30.9740 0 + 17051 MEMB 76 POPC O13 O2L -0.780000 15.9994 0 + 17052 MEMB 76 POPC O14 O2L -0.780000 15.9994 0 + 17053 MEMB 76 POPC O12 OSLP -0.570000 15.9994 0 + 17054 MEMB 76 POPC O11 OSLP -0.570000 15.9994 0 + 17055 MEMB 76 POPC C1 CTL2 -0.800000E-01 12.0110 0 + 17056 MEMB 76 POPC HA HAL2 0.900000E-01 1.00800 0 + 17057 MEMB 76 POPC HB HAL2 0.900000E-01 1.00800 0 + 17058 MEMB 76 POPC C2 CTL1 0.170000 12.0110 0 + 17059 MEMB 76 POPC HS HAL1 0.900000E-01 1.00800 0 + 17060 MEMB 76 POPC O21 OSL -0.490000 15.9994 0 + 17061 MEMB 76 POPC C21 CL 0.900000 12.0110 0 + 17062 MEMB 76 POPC O22 OBL -0.630000 15.9994 0 + 17063 MEMB 76 POPC C22 CTL2 -0.220000 12.0110 0 + 17064 MEMB 76 POPC H2R HAL2 0.900000E-01 1.00800 0 + 17065 MEMB 76 POPC H2S HAL2 0.900000E-01 1.00800 0 + 17066 MEMB 76 POPC C3 CTL2 0.800000E-01 12.0110 0 + 17067 MEMB 76 POPC HX HAL2 0.900000E-01 1.00800 0 + 17068 MEMB 76 POPC HY HAL2 0.900000E-01 1.00800 0 + 17069 MEMB 76 POPC O31 OSL -0.490000 15.9994 0 + 17070 MEMB 76 POPC C31 CL 0.900000 12.0110 0 + 17071 MEMB 76 POPC O32 OBL -0.630000 15.9994 0 + 17072 MEMB 76 POPC C32 CTL2 -0.220000 12.0110 0 + 17073 MEMB 76 POPC H2X HAL2 0.900000E-01 1.00800 0 + 17074 MEMB 76 POPC H2Y HAL2 0.900000E-01 1.00800 0 + 17075 MEMB 76 POPC C23 CTL2 -0.180000 12.0110 0 + 17076 MEMB 76 POPC H3R HAL2 0.900000E-01 1.00800 0 + 17077 MEMB 76 POPC H3S HAL2 0.900000E-01 1.00800 0 + 17078 MEMB 76 POPC C24 CTL2 -0.180000 12.0110 0 + 17079 MEMB 76 POPC H4R HAL2 0.900000E-01 1.00800 0 + 17080 MEMB 76 POPC H4S HAL2 0.900000E-01 1.00800 0 + 17081 MEMB 76 POPC C25 CTL2 -0.180000 12.0110 0 + 17082 MEMB 76 POPC H5R HAL2 0.900000E-01 1.00800 0 + 17083 MEMB 76 POPC H5S HAL2 0.900000E-01 1.00800 0 + 17084 MEMB 76 POPC C26 CTL2 -0.180000 12.0110 0 + 17085 MEMB 76 POPC H6R HAL2 0.900000E-01 1.00800 0 + 17086 MEMB 76 POPC H6S HAL2 0.900000E-01 1.00800 0 + 17087 MEMB 76 POPC C27 CTL2 -0.180000 12.0110 0 + 17088 MEMB 76 POPC H7R HAL2 0.900000E-01 1.00800 0 + 17089 MEMB 76 POPC H7S HAL2 0.900000E-01 1.00800 0 + 17090 MEMB 76 POPC C28 CTL2 -0.180000 12.0110 0 + 17091 MEMB 76 POPC H8R HAL2 0.900000E-01 1.00800 0 + 17092 MEMB 76 POPC H8S HAL2 0.900000E-01 1.00800 0 + 17093 MEMB 76 POPC C29 CEL1 -0.150000 12.0110 0 + 17094 MEMB 76 POPC H91 HEL1 0.150000 1.00800 0 + 17095 MEMB 76 POPC C210 CEL1 -0.150000 12.0110 0 + 17096 MEMB 76 POPC H101 HEL1 0.150000 1.00800 0 + 17097 MEMB 76 POPC C211 CTL2 -0.180000 12.0110 0 + 17098 MEMB 76 POPC H11R HAL2 0.900000E-01 1.00800 0 + 17099 MEMB 76 POPC H11S HAL2 0.900000E-01 1.00800 0 + 17100 MEMB 76 POPC C212 CTL2 -0.180000 12.0110 0 + 17101 MEMB 76 POPC H12R HAL2 0.900000E-01 1.00800 0 + 17102 MEMB 76 POPC H12S HAL2 0.900000E-01 1.00800 0 + 17103 MEMB 76 POPC C213 CTL2 -0.180000 12.0110 0 + 17104 MEMB 76 POPC H13R HAL2 0.900000E-01 1.00800 0 + 17105 MEMB 76 POPC H13S HAL2 0.900000E-01 1.00800 0 + 17106 MEMB 76 POPC C214 CTL2 -0.180000 12.0110 0 + 17107 MEMB 76 POPC H14R HAL2 0.900000E-01 1.00800 0 + 17108 MEMB 76 POPC H14S HAL2 0.900000E-01 1.00800 0 + 17109 MEMB 76 POPC C215 CTL2 -0.180000 12.0110 0 + 17110 MEMB 76 POPC H15R HAL2 0.900000E-01 1.00800 0 + 17111 MEMB 76 POPC H15S HAL2 0.900000E-01 1.00800 0 + 17112 MEMB 76 POPC C216 CTL2 -0.180000 12.0110 0 + 17113 MEMB 76 POPC H16R HAL2 0.900000E-01 1.00800 0 + 17114 MEMB 76 POPC H16S HAL2 0.900000E-01 1.00800 0 + 17115 MEMB 76 POPC C217 CTL2 -0.180000 12.0110 0 + 17116 MEMB 76 POPC H17R HAL2 0.900000E-01 1.00800 0 + 17117 MEMB 76 POPC H17S HAL2 0.900000E-01 1.00800 0 + 17118 MEMB 76 POPC C218 CTL3 -0.270000 12.0110 0 + 17119 MEMB 76 POPC H18R HAL3 0.900000E-01 1.00800 0 + 17120 MEMB 76 POPC H18S HAL3 0.900000E-01 1.00800 0 + 17121 MEMB 76 POPC H18T HAL3 0.900000E-01 1.00800 0 + 17122 MEMB 76 POPC C33 CTL2 -0.180000 12.0110 0 + 17123 MEMB 76 POPC H3X HAL2 0.900000E-01 1.00800 0 + 17124 MEMB 76 POPC H3Y HAL2 0.900000E-01 1.00800 0 + 17125 MEMB 76 POPC C34 CTL2 -0.180000 12.0110 0 + 17126 MEMB 76 POPC H4X HAL2 0.900000E-01 1.00800 0 + 17127 MEMB 76 POPC H4Y HAL2 0.900000E-01 1.00800 0 + 17128 MEMB 76 POPC C35 CTL2 -0.180000 12.0110 0 + 17129 MEMB 76 POPC H5X HAL2 0.900000E-01 1.00800 0 + 17130 MEMB 76 POPC H5Y HAL2 0.900000E-01 1.00800 0 + 17131 MEMB 76 POPC C36 CTL2 -0.180000 12.0110 0 + 17132 MEMB 76 POPC H6X HAL2 0.900000E-01 1.00800 0 + 17133 MEMB 76 POPC H6Y HAL2 0.900000E-01 1.00800 0 + 17134 MEMB 76 POPC C37 CTL2 -0.180000 12.0110 0 + 17135 MEMB 76 POPC H7X HAL2 0.900000E-01 1.00800 0 + 17136 MEMB 76 POPC H7Y HAL2 0.900000E-01 1.00800 0 + 17137 MEMB 76 POPC C38 CTL2 -0.180000 12.0110 0 + 17138 MEMB 76 POPC H8X HAL2 0.900000E-01 1.00800 0 + 17139 MEMB 76 POPC H8Y HAL2 0.900000E-01 1.00800 0 + 17140 MEMB 76 POPC C39 CTL2 -0.180000 12.0110 0 + 17141 MEMB 76 POPC H9X HAL2 0.900000E-01 1.00800 0 + 17142 MEMB 76 POPC H9Y HAL2 0.900000E-01 1.00800 0 + 17143 MEMB 76 POPC C310 CTL2 -0.180000 12.0110 0 + 17144 MEMB 76 POPC H10X HAL2 0.900000E-01 1.00800 0 + 17145 MEMB 76 POPC H10Y HAL2 0.900000E-01 1.00800 0 + 17146 MEMB 76 POPC C311 CTL2 -0.180000 12.0110 0 + 17147 MEMB 76 POPC H11X HAL2 0.900000E-01 1.00800 0 + 17148 MEMB 76 POPC H11Y HAL2 0.900000E-01 1.00800 0 + 17149 MEMB 76 POPC C312 CTL2 -0.180000 12.0110 0 + 17150 MEMB 76 POPC H12X HAL2 0.900000E-01 1.00800 0 + 17151 MEMB 76 POPC H12Y HAL2 0.900000E-01 1.00800 0 + 17152 MEMB 76 POPC C313 CTL2 -0.180000 12.0110 0 + 17153 MEMB 76 POPC H13X HAL2 0.900000E-01 1.00800 0 + 17154 MEMB 76 POPC H13Y HAL2 0.900000E-01 1.00800 0 + 17155 MEMB 76 POPC C314 CTL2 -0.180000 12.0110 0 + 17156 MEMB 76 POPC H14X HAL2 0.900000E-01 1.00800 0 + 17157 MEMB 76 POPC H14Y HAL2 0.900000E-01 1.00800 0 + 17158 MEMB 76 POPC C315 CTL2 -0.180000 12.0110 0 + 17159 MEMB 76 POPC H15X HAL2 0.900000E-01 1.00800 0 + 17160 MEMB 76 POPC H15Y HAL2 0.900000E-01 1.00800 0 + 17161 MEMB 76 POPC C316 CTL3 -0.270000 12.0110 0 + 17162 MEMB 76 POPC H16X HAL3 0.900000E-01 1.00800 0 + 17163 MEMB 76 POPC H16Y HAL3 0.900000E-01 1.00800 0 + 17164 MEMB 76 POPC H16Z HAL3 0.900000E-01 1.00800 0 + 17165 MEMB 77 POPC N NTL -0.600000 14.0070 0 + 17166 MEMB 77 POPC C12 CTL2 -0.100000 12.0110 0 + 17167 MEMB 77 POPC H12A HL 0.250000 1.00800 0 + 17168 MEMB 77 POPC H12B HL 0.250000 1.00800 0 + 17169 MEMB 77 POPC C13 CTL5 -0.350000 12.0110 0 + 17170 MEMB 77 POPC H13A HL 0.250000 1.00800 0 + 17171 MEMB 77 POPC H13B HL 0.250000 1.00800 0 + 17172 MEMB 77 POPC H13C HL 0.250000 1.00800 0 + 17173 MEMB 77 POPC C14 CTL5 -0.350000 12.0110 0 + 17174 MEMB 77 POPC H14A HL 0.250000 1.00800 0 + 17175 MEMB 77 POPC H14B HL 0.250000 1.00800 0 + 17176 MEMB 77 POPC H14C HL 0.250000 1.00800 0 + 17177 MEMB 77 POPC C15 CTL5 -0.350000 12.0110 0 + 17178 MEMB 77 POPC H15A HL 0.250000 1.00800 0 + 17179 MEMB 77 POPC H15B HL 0.250000 1.00800 0 + 17180 MEMB 77 POPC H15C HL 0.250000 1.00800 0 + 17181 MEMB 77 POPC C11 CTL2 -0.800000E-01 12.0110 0 + 17182 MEMB 77 POPC H11A HAL2 0.900000E-01 1.00800 0 + 17183 MEMB 77 POPC H11B HAL2 0.900000E-01 1.00800 0 + 17184 MEMB 77 POPC P PL 1.50000 30.9740 0 + 17185 MEMB 77 POPC O13 O2L -0.780000 15.9994 0 + 17186 MEMB 77 POPC O14 O2L -0.780000 15.9994 0 + 17187 MEMB 77 POPC O12 OSLP -0.570000 15.9994 0 + 17188 MEMB 77 POPC O11 OSLP -0.570000 15.9994 0 + 17189 MEMB 77 POPC C1 CTL2 -0.800000E-01 12.0110 0 + 17190 MEMB 77 POPC HA HAL2 0.900000E-01 1.00800 0 + 17191 MEMB 77 POPC HB HAL2 0.900000E-01 1.00800 0 + 17192 MEMB 77 POPC C2 CTL1 0.170000 12.0110 0 + 17193 MEMB 77 POPC HS HAL1 0.900000E-01 1.00800 0 + 17194 MEMB 77 POPC O21 OSL -0.490000 15.9994 0 + 17195 MEMB 77 POPC C21 CL 0.900000 12.0110 0 + 17196 MEMB 77 POPC O22 OBL -0.630000 15.9994 0 + 17197 MEMB 77 POPC C22 CTL2 -0.220000 12.0110 0 + 17198 MEMB 77 POPC H2R HAL2 0.900000E-01 1.00800 0 + 17199 MEMB 77 POPC H2S HAL2 0.900000E-01 1.00800 0 + 17200 MEMB 77 POPC C3 CTL2 0.800000E-01 12.0110 0 + 17201 MEMB 77 POPC HX HAL2 0.900000E-01 1.00800 0 + 17202 MEMB 77 POPC HY HAL2 0.900000E-01 1.00800 0 + 17203 MEMB 77 POPC O31 OSL -0.490000 15.9994 0 + 17204 MEMB 77 POPC C31 CL 0.900000 12.0110 0 + 17205 MEMB 77 POPC O32 OBL -0.630000 15.9994 0 + 17206 MEMB 77 POPC C32 CTL2 -0.220000 12.0110 0 + 17207 MEMB 77 POPC H2X HAL2 0.900000E-01 1.00800 0 + 17208 MEMB 77 POPC H2Y HAL2 0.900000E-01 1.00800 0 + 17209 MEMB 77 POPC C23 CTL2 -0.180000 12.0110 0 + 17210 MEMB 77 POPC H3R HAL2 0.900000E-01 1.00800 0 + 17211 MEMB 77 POPC H3S HAL2 0.900000E-01 1.00800 0 + 17212 MEMB 77 POPC C24 CTL2 -0.180000 12.0110 0 + 17213 MEMB 77 POPC H4R HAL2 0.900000E-01 1.00800 0 + 17214 MEMB 77 POPC H4S HAL2 0.900000E-01 1.00800 0 + 17215 MEMB 77 POPC C25 CTL2 -0.180000 12.0110 0 + 17216 MEMB 77 POPC H5R HAL2 0.900000E-01 1.00800 0 + 17217 MEMB 77 POPC H5S HAL2 0.900000E-01 1.00800 0 + 17218 MEMB 77 POPC C26 CTL2 -0.180000 12.0110 0 + 17219 MEMB 77 POPC H6R HAL2 0.900000E-01 1.00800 0 + 17220 MEMB 77 POPC H6S HAL2 0.900000E-01 1.00800 0 + 17221 MEMB 77 POPC C27 CTL2 -0.180000 12.0110 0 + 17222 MEMB 77 POPC H7R HAL2 0.900000E-01 1.00800 0 + 17223 MEMB 77 POPC H7S HAL2 0.900000E-01 1.00800 0 + 17224 MEMB 77 POPC C28 CTL2 -0.180000 12.0110 0 + 17225 MEMB 77 POPC H8R HAL2 0.900000E-01 1.00800 0 + 17226 MEMB 77 POPC H8S HAL2 0.900000E-01 1.00800 0 + 17227 MEMB 77 POPC C29 CEL1 -0.150000 12.0110 0 + 17228 MEMB 77 POPC H91 HEL1 0.150000 1.00800 0 + 17229 MEMB 77 POPC C210 CEL1 -0.150000 12.0110 0 + 17230 MEMB 77 POPC H101 HEL1 0.150000 1.00800 0 + 17231 MEMB 77 POPC C211 CTL2 -0.180000 12.0110 0 + 17232 MEMB 77 POPC H11R HAL2 0.900000E-01 1.00800 0 + 17233 MEMB 77 POPC H11S HAL2 0.900000E-01 1.00800 0 + 17234 MEMB 77 POPC C212 CTL2 -0.180000 12.0110 0 + 17235 MEMB 77 POPC H12R HAL2 0.900000E-01 1.00800 0 + 17236 MEMB 77 POPC H12S HAL2 0.900000E-01 1.00800 0 + 17237 MEMB 77 POPC C213 CTL2 -0.180000 12.0110 0 + 17238 MEMB 77 POPC H13R HAL2 0.900000E-01 1.00800 0 + 17239 MEMB 77 POPC H13S HAL2 0.900000E-01 1.00800 0 + 17240 MEMB 77 POPC C214 CTL2 -0.180000 12.0110 0 + 17241 MEMB 77 POPC H14R HAL2 0.900000E-01 1.00800 0 + 17242 MEMB 77 POPC H14S HAL2 0.900000E-01 1.00800 0 + 17243 MEMB 77 POPC C215 CTL2 -0.180000 12.0110 0 + 17244 MEMB 77 POPC H15R HAL2 0.900000E-01 1.00800 0 + 17245 MEMB 77 POPC H15S HAL2 0.900000E-01 1.00800 0 + 17246 MEMB 77 POPC C216 CTL2 -0.180000 12.0110 0 + 17247 MEMB 77 POPC H16R HAL2 0.900000E-01 1.00800 0 + 17248 MEMB 77 POPC H16S HAL2 0.900000E-01 1.00800 0 + 17249 MEMB 77 POPC C217 CTL2 -0.180000 12.0110 0 + 17250 MEMB 77 POPC H17R HAL2 0.900000E-01 1.00800 0 + 17251 MEMB 77 POPC H17S HAL2 0.900000E-01 1.00800 0 + 17252 MEMB 77 POPC C218 CTL3 -0.270000 12.0110 0 + 17253 MEMB 77 POPC H18R HAL3 0.900000E-01 1.00800 0 + 17254 MEMB 77 POPC H18S HAL3 0.900000E-01 1.00800 0 + 17255 MEMB 77 POPC H18T HAL3 0.900000E-01 1.00800 0 + 17256 MEMB 77 POPC C33 CTL2 -0.180000 12.0110 0 + 17257 MEMB 77 POPC H3X HAL2 0.900000E-01 1.00800 0 + 17258 MEMB 77 POPC H3Y HAL2 0.900000E-01 1.00800 0 + 17259 MEMB 77 POPC C34 CTL2 -0.180000 12.0110 0 + 17260 MEMB 77 POPC H4X HAL2 0.900000E-01 1.00800 0 + 17261 MEMB 77 POPC H4Y HAL2 0.900000E-01 1.00800 0 + 17262 MEMB 77 POPC C35 CTL2 -0.180000 12.0110 0 + 17263 MEMB 77 POPC H5X HAL2 0.900000E-01 1.00800 0 + 17264 MEMB 77 POPC H5Y HAL2 0.900000E-01 1.00800 0 + 17265 MEMB 77 POPC C36 CTL2 -0.180000 12.0110 0 + 17266 MEMB 77 POPC H6X HAL2 0.900000E-01 1.00800 0 + 17267 MEMB 77 POPC H6Y HAL2 0.900000E-01 1.00800 0 + 17268 MEMB 77 POPC C37 CTL2 -0.180000 12.0110 0 + 17269 MEMB 77 POPC H7X HAL2 0.900000E-01 1.00800 0 + 17270 MEMB 77 POPC H7Y HAL2 0.900000E-01 1.00800 0 + 17271 MEMB 77 POPC C38 CTL2 -0.180000 12.0110 0 + 17272 MEMB 77 POPC H8X HAL2 0.900000E-01 1.00800 0 + 17273 MEMB 77 POPC H8Y HAL2 0.900000E-01 1.00800 0 + 17274 MEMB 77 POPC C39 CTL2 -0.180000 12.0110 0 + 17275 MEMB 77 POPC H9X HAL2 0.900000E-01 1.00800 0 + 17276 MEMB 77 POPC H9Y HAL2 0.900000E-01 1.00800 0 + 17277 MEMB 77 POPC C310 CTL2 -0.180000 12.0110 0 + 17278 MEMB 77 POPC H10X HAL2 0.900000E-01 1.00800 0 + 17279 MEMB 77 POPC H10Y HAL2 0.900000E-01 1.00800 0 + 17280 MEMB 77 POPC C311 CTL2 -0.180000 12.0110 0 + 17281 MEMB 77 POPC H11X HAL2 0.900000E-01 1.00800 0 + 17282 MEMB 77 POPC H11Y HAL2 0.900000E-01 1.00800 0 + 17283 MEMB 77 POPC C312 CTL2 -0.180000 12.0110 0 + 17284 MEMB 77 POPC H12X HAL2 0.900000E-01 1.00800 0 + 17285 MEMB 77 POPC H12Y HAL2 0.900000E-01 1.00800 0 + 17286 MEMB 77 POPC C313 CTL2 -0.180000 12.0110 0 + 17287 MEMB 77 POPC H13X HAL2 0.900000E-01 1.00800 0 + 17288 MEMB 77 POPC H13Y HAL2 0.900000E-01 1.00800 0 + 17289 MEMB 77 POPC C314 CTL2 -0.180000 12.0110 0 + 17290 MEMB 77 POPC H14X HAL2 0.900000E-01 1.00800 0 + 17291 MEMB 77 POPC H14Y HAL2 0.900000E-01 1.00800 0 + 17292 MEMB 77 POPC C315 CTL2 -0.180000 12.0110 0 + 17293 MEMB 77 POPC H15X HAL2 0.900000E-01 1.00800 0 + 17294 MEMB 77 POPC H15Y HAL2 0.900000E-01 1.00800 0 + 17295 MEMB 77 POPC C316 CTL3 -0.270000 12.0110 0 + 17296 MEMB 77 POPC H16X HAL3 0.900000E-01 1.00800 0 + 17297 MEMB 77 POPC H16Y HAL3 0.900000E-01 1.00800 0 + 17298 MEMB 77 POPC H16Z HAL3 0.900000E-01 1.00800 0 + 17299 MEMB 78 POPC N NTL -0.600000 14.0070 0 + 17300 MEMB 78 POPC C12 CTL2 -0.100000 12.0110 0 + 17301 MEMB 78 POPC H12A HL 0.250000 1.00800 0 + 17302 MEMB 78 POPC H12B HL 0.250000 1.00800 0 + 17303 MEMB 78 POPC C13 CTL5 -0.350000 12.0110 0 + 17304 MEMB 78 POPC H13A HL 0.250000 1.00800 0 + 17305 MEMB 78 POPC H13B HL 0.250000 1.00800 0 + 17306 MEMB 78 POPC H13C HL 0.250000 1.00800 0 + 17307 MEMB 78 POPC C14 CTL5 -0.350000 12.0110 0 + 17308 MEMB 78 POPC H14A HL 0.250000 1.00800 0 + 17309 MEMB 78 POPC H14B HL 0.250000 1.00800 0 + 17310 MEMB 78 POPC H14C HL 0.250000 1.00800 0 + 17311 MEMB 78 POPC C15 CTL5 -0.350000 12.0110 0 + 17312 MEMB 78 POPC H15A HL 0.250000 1.00800 0 + 17313 MEMB 78 POPC H15B HL 0.250000 1.00800 0 + 17314 MEMB 78 POPC H15C HL 0.250000 1.00800 0 + 17315 MEMB 78 POPC C11 CTL2 -0.800000E-01 12.0110 0 + 17316 MEMB 78 POPC H11A HAL2 0.900000E-01 1.00800 0 + 17317 MEMB 78 POPC H11B HAL2 0.900000E-01 1.00800 0 + 17318 MEMB 78 POPC P PL 1.50000 30.9740 0 + 17319 MEMB 78 POPC O13 O2L -0.780000 15.9994 0 + 17320 MEMB 78 POPC O14 O2L -0.780000 15.9994 0 + 17321 MEMB 78 POPC O12 OSLP -0.570000 15.9994 0 + 17322 MEMB 78 POPC O11 OSLP -0.570000 15.9994 0 + 17323 MEMB 78 POPC C1 CTL2 -0.800000E-01 12.0110 0 + 17324 MEMB 78 POPC HA HAL2 0.900000E-01 1.00800 0 + 17325 MEMB 78 POPC HB HAL2 0.900000E-01 1.00800 0 + 17326 MEMB 78 POPC C2 CTL1 0.170000 12.0110 0 + 17327 MEMB 78 POPC HS HAL1 0.900000E-01 1.00800 0 + 17328 MEMB 78 POPC O21 OSL -0.490000 15.9994 0 + 17329 MEMB 78 POPC C21 CL 0.900000 12.0110 0 + 17330 MEMB 78 POPC O22 OBL -0.630000 15.9994 0 + 17331 MEMB 78 POPC C22 CTL2 -0.220000 12.0110 0 + 17332 MEMB 78 POPC H2R HAL2 0.900000E-01 1.00800 0 + 17333 MEMB 78 POPC H2S HAL2 0.900000E-01 1.00800 0 + 17334 MEMB 78 POPC C3 CTL2 0.800000E-01 12.0110 0 + 17335 MEMB 78 POPC HX HAL2 0.900000E-01 1.00800 0 + 17336 MEMB 78 POPC HY HAL2 0.900000E-01 1.00800 0 + 17337 MEMB 78 POPC O31 OSL -0.490000 15.9994 0 + 17338 MEMB 78 POPC C31 CL 0.900000 12.0110 0 + 17339 MEMB 78 POPC O32 OBL -0.630000 15.9994 0 + 17340 MEMB 78 POPC C32 CTL2 -0.220000 12.0110 0 + 17341 MEMB 78 POPC H2X HAL2 0.900000E-01 1.00800 0 + 17342 MEMB 78 POPC H2Y HAL2 0.900000E-01 1.00800 0 + 17343 MEMB 78 POPC C23 CTL2 -0.180000 12.0110 0 + 17344 MEMB 78 POPC H3R HAL2 0.900000E-01 1.00800 0 + 17345 MEMB 78 POPC H3S HAL2 0.900000E-01 1.00800 0 + 17346 MEMB 78 POPC C24 CTL2 -0.180000 12.0110 0 + 17347 MEMB 78 POPC H4R HAL2 0.900000E-01 1.00800 0 + 17348 MEMB 78 POPC H4S HAL2 0.900000E-01 1.00800 0 + 17349 MEMB 78 POPC C25 CTL2 -0.180000 12.0110 0 + 17350 MEMB 78 POPC H5R HAL2 0.900000E-01 1.00800 0 + 17351 MEMB 78 POPC H5S HAL2 0.900000E-01 1.00800 0 + 17352 MEMB 78 POPC C26 CTL2 -0.180000 12.0110 0 + 17353 MEMB 78 POPC H6R HAL2 0.900000E-01 1.00800 0 + 17354 MEMB 78 POPC H6S HAL2 0.900000E-01 1.00800 0 + 17355 MEMB 78 POPC C27 CTL2 -0.180000 12.0110 0 + 17356 MEMB 78 POPC H7R HAL2 0.900000E-01 1.00800 0 + 17357 MEMB 78 POPC H7S HAL2 0.900000E-01 1.00800 0 + 17358 MEMB 78 POPC C28 CTL2 -0.180000 12.0110 0 + 17359 MEMB 78 POPC H8R HAL2 0.900000E-01 1.00800 0 + 17360 MEMB 78 POPC H8S HAL2 0.900000E-01 1.00800 0 + 17361 MEMB 78 POPC C29 CEL1 -0.150000 12.0110 0 + 17362 MEMB 78 POPC H91 HEL1 0.150000 1.00800 0 + 17363 MEMB 78 POPC C210 CEL1 -0.150000 12.0110 0 + 17364 MEMB 78 POPC H101 HEL1 0.150000 1.00800 0 + 17365 MEMB 78 POPC C211 CTL2 -0.180000 12.0110 0 + 17366 MEMB 78 POPC H11R HAL2 0.900000E-01 1.00800 0 + 17367 MEMB 78 POPC H11S HAL2 0.900000E-01 1.00800 0 + 17368 MEMB 78 POPC C212 CTL2 -0.180000 12.0110 0 + 17369 MEMB 78 POPC H12R HAL2 0.900000E-01 1.00800 0 + 17370 MEMB 78 POPC H12S HAL2 0.900000E-01 1.00800 0 + 17371 MEMB 78 POPC C213 CTL2 -0.180000 12.0110 0 + 17372 MEMB 78 POPC H13R HAL2 0.900000E-01 1.00800 0 + 17373 MEMB 78 POPC H13S HAL2 0.900000E-01 1.00800 0 + 17374 MEMB 78 POPC C214 CTL2 -0.180000 12.0110 0 + 17375 MEMB 78 POPC H14R HAL2 0.900000E-01 1.00800 0 + 17376 MEMB 78 POPC H14S HAL2 0.900000E-01 1.00800 0 + 17377 MEMB 78 POPC C215 CTL2 -0.180000 12.0110 0 + 17378 MEMB 78 POPC H15R HAL2 0.900000E-01 1.00800 0 + 17379 MEMB 78 POPC H15S HAL2 0.900000E-01 1.00800 0 + 17380 MEMB 78 POPC C216 CTL2 -0.180000 12.0110 0 + 17381 MEMB 78 POPC H16R HAL2 0.900000E-01 1.00800 0 + 17382 MEMB 78 POPC H16S HAL2 0.900000E-01 1.00800 0 + 17383 MEMB 78 POPC C217 CTL2 -0.180000 12.0110 0 + 17384 MEMB 78 POPC H17R HAL2 0.900000E-01 1.00800 0 + 17385 MEMB 78 POPC H17S HAL2 0.900000E-01 1.00800 0 + 17386 MEMB 78 POPC C218 CTL3 -0.270000 12.0110 0 + 17387 MEMB 78 POPC H18R HAL3 0.900000E-01 1.00800 0 + 17388 MEMB 78 POPC H18S HAL3 0.900000E-01 1.00800 0 + 17389 MEMB 78 POPC H18T HAL3 0.900000E-01 1.00800 0 + 17390 MEMB 78 POPC C33 CTL2 -0.180000 12.0110 0 + 17391 MEMB 78 POPC H3X HAL2 0.900000E-01 1.00800 0 + 17392 MEMB 78 POPC H3Y HAL2 0.900000E-01 1.00800 0 + 17393 MEMB 78 POPC C34 CTL2 -0.180000 12.0110 0 + 17394 MEMB 78 POPC H4X HAL2 0.900000E-01 1.00800 0 + 17395 MEMB 78 POPC H4Y HAL2 0.900000E-01 1.00800 0 + 17396 MEMB 78 POPC C35 CTL2 -0.180000 12.0110 0 + 17397 MEMB 78 POPC H5X HAL2 0.900000E-01 1.00800 0 + 17398 MEMB 78 POPC H5Y HAL2 0.900000E-01 1.00800 0 + 17399 MEMB 78 POPC C36 CTL2 -0.180000 12.0110 0 + 17400 MEMB 78 POPC H6X HAL2 0.900000E-01 1.00800 0 + 17401 MEMB 78 POPC H6Y HAL2 0.900000E-01 1.00800 0 + 17402 MEMB 78 POPC C37 CTL2 -0.180000 12.0110 0 + 17403 MEMB 78 POPC H7X HAL2 0.900000E-01 1.00800 0 + 17404 MEMB 78 POPC H7Y HAL2 0.900000E-01 1.00800 0 + 17405 MEMB 78 POPC C38 CTL2 -0.180000 12.0110 0 + 17406 MEMB 78 POPC H8X HAL2 0.900000E-01 1.00800 0 + 17407 MEMB 78 POPC H8Y HAL2 0.900000E-01 1.00800 0 + 17408 MEMB 78 POPC C39 CTL2 -0.180000 12.0110 0 + 17409 MEMB 78 POPC H9X HAL2 0.900000E-01 1.00800 0 + 17410 MEMB 78 POPC H9Y HAL2 0.900000E-01 1.00800 0 + 17411 MEMB 78 POPC C310 CTL2 -0.180000 12.0110 0 + 17412 MEMB 78 POPC H10X HAL2 0.900000E-01 1.00800 0 + 17413 MEMB 78 POPC H10Y HAL2 0.900000E-01 1.00800 0 + 17414 MEMB 78 POPC C311 CTL2 -0.180000 12.0110 0 + 17415 MEMB 78 POPC H11X HAL2 0.900000E-01 1.00800 0 + 17416 MEMB 78 POPC H11Y HAL2 0.900000E-01 1.00800 0 + 17417 MEMB 78 POPC C312 CTL2 -0.180000 12.0110 0 + 17418 MEMB 78 POPC H12X HAL2 0.900000E-01 1.00800 0 + 17419 MEMB 78 POPC H12Y HAL2 0.900000E-01 1.00800 0 + 17420 MEMB 78 POPC C313 CTL2 -0.180000 12.0110 0 + 17421 MEMB 78 POPC H13X HAL2 0.900000E-01 1.00800 0 + 17422 MEMB 78 POPC H13Y HAL2 0.900000E-01 1.00800 0 + 17423 MEMB 78 POPC C314 CTL2 -0.180000 12.0110 0 + 17424 MEMB 78 POPC H14X HAL2 0.900000E-01 1.00800 0 + 17425 MEMB 78 POPC H14Y HAL2 0.900000E-01 1.00800 0 + 17426 MEMB 78 POPC C315 CTL2 -0.180000 12.0110 0 + 17427 MEMB 78 POPC H15X HAL2 0.900000E-01 1.00800 0 + 17428 MEMB 78 POPC H15Y HAL2 0.900000E-01 1.00800 0 + 17429 MEMB 78 POPC C316 CTL3 -0.270000 12.0110 0 + 17430 MEMB 78 POPC H16X HAL3 0.900000E-01 1.00800 0 + 17431 MEMB 78 POPC H16Y HAL3 0.900000E-01 1.00800 0 + 17432 MEMB 78 POPC H16Z HAL3 0.900000E-01 1.00800 0 + 17433 MEMB 79 POPC N NTL -0.600000 14.0070 0 + 17434 MEMB 79 POPC C12 CTL2 -0.100000 12.0110 0 + 17435 MEMB 79 POPC H12A HL 0.250000 1.00800 0 + 17436 MEMB 79 POPC H12B HL 0.250000 1.00800 0 + 17437 MEMB 79 POPC C13 CTL5 -0.350000 12.0110 0 + 17438 MEMB 79 POPC H13A HL 0.250000 1.00800 0 + 17439 MEMB 79 POPC H13B HL 0.250000 1.00800 0 + 17440 MEMB 79 POPC H13C HL 0.250000 1.00800 0 + 17441 MEMB 79 POPC C14 CTL5 -0.350000 12.0110 0 + 17442 MEMB 79 POPC H14A HL 0.250000 1.00800 0 + 17443 MEMB 79 POPC H14B HL 0.250000 1.00800 0 + 17444 MEMB 79 POPC H14C HL 0.250000 1.00800 0 + 17445 MEMB 79 POPC C15 CTL5 -0.350000 12.0110 0 + 17446 MEMB 79 POPC H15A HL 0.250000 1.00800 0 + 17447 MEMB 79 POPC H15B HL 0.250000 1.00800 0 + 17448 MEMB 79 POPC H15C HL 0.250000 1.00800 0 + 17449 MEMB 79 POPC C11 CTL2 -0.800000E-01 12.0110 0 + 17450 MEMB 79 POPC H11A HAL2 0.900000E-01 1.00800 0 + 17451 MEMB 79 POPC H11B HAL2 0.900000E-01 1.00800 0 + 17452 MEMB 79 POPC P PL 1.50000 30.9740 0 + 17453 MEMB 79 POPC O13 O2L -0.780000 15.9994 0 + 17454 MEMB 79 POPC O14 O2L -0.780000 15.9994 0 + 17455 MEMB 79 POPC O12 OSLP -0.570000 15.9994 0 + 17456 MEMB 79 POPC O11 OSLP -0.570000 15.9994 0 + 17457 MEMB 79 POPC C1 CTL2 -0.800000E-01 12.0110 0 + 17458 MEMB 79 POPC HA HAL2 0.900000E-01 1.00800 0 + 17459 MEMB 79 POPC HB HAL2 0.900000E-01 1.00800 0 + 17460 MEMB 79 POPC C2 CTL1 0.170000 12.0110 0 + 17461 MEMB 79 POPC HS HAL1 0.900000E-01 1.00800 0 + 17462 MEMB 79 POPC O21 OSL -0.490000 15.9994 0 + 17463 MEMB 79 POPC C21 CL 0.900000 12.0110 0 + 17464 MEMB 79 POPC O22 OBL -0.630000 15.9994 0 + 17465 MEMB 79 POPC C22 CTL2 -0.220000 12.0110 0 + 17466 MEMB 79 POPC H2R HAL2 0.900000E-01 1.00800 0 + 17467 MEMB 79 POPC H2S HAL2 0.900000E-01 1.00800 0 + 17468 MEMB 79 POPC C3 CTL2 0.800000E-01 12.0110 0 + 17469 MEMB 79 POPC HX HAL2 0.900000E-01 1.00800 0 + 17470 MEMB 79 POPC HY HAL2 0.900000E-01 1.00800 0 + 17471 MEMB 79 POPC O31 OSL -0.490000 15.9994 0 + 17472 MEMB 79 POPC C31 CL 0.900000 12.0110 0 + 17473 MEMB 79 POPC O32 OBL -0.630000 15.9994 0 + 17474 MEMB 79 POPC C32 CTL2 -0.220000 12.0110 0 + 17475 MEMB 79 POPC H2X HAL2 0.900000E-01 1.00800 0 + 17476 MEMB 79 POPC H2Y HAL2 0.900000E-01 1.00800 0 + 17477 MEMB 79 POPC C23 CTL2 -0.180000 12.0110 0 + 17478 MEMB 79 POPC H3R HAL2 0.900000E-01 1.00800 0 + 17479 MEMB 79 POPC H3S HAL2 0.900000E-01 1.00800 0 + 17480 MEMB 79 POPC C24 CTL2 -0.180000 12.0110 0 + 17481 MEMB 79 POPC H4R HAL2 0.900000E-01 1.00800 0 + 17482 MEMB 79 POPC H4S HAL2 0.900000E-01 1.00800 0 + 17483 MEMB 79 POPC C25 CTL2 -0.180000 12.0110 0 + 17484 MEMB 79 POPC H5R HAL2 0.900000E-01 1.00800 0 + 17485 MEMB 79 POPC H5S HAL2 0.900000E-01 1.00800 0 + 17486 MEMB 79 POPC C26 CTL2 -0.180000 12.0110 0 + 17487 MEMB 79 POPC H6R HAL2 0.900000E-01 1.00800 0 + 17488 MEMB 79 POPC H6S HAL2 0.900000E-01 1.00800 0 + 17489 MEMB 79 POPC C27 CTL2 -0.180000 12.0110 0 + 17490 MEMB 79 POPC H7R HAL2 0.900000E-01 1.00800 0 + 17491 MEMB 79 POPC H7S HAL2 0.900000E-01 1.00800 0 + 17492 MEMB 79 POPC C28 CTL2 -0.180000 12.0110 0 + 17493 MEMB 79 POPC H8R HAL2 0.900000E-01 1.00800 0 + 17494 MEMB 79 POPC H8S HAL2 0.900000E-01 1.00800 0 + 17495 MEMB 79 POPC C29 CEL1 -0.150000 12.0110 0 + 17496 MEMB 79 POPC H91 HEL1 0.150000 1.00800 0 + 17497 MEMB 79 POPC C210 CEL1 -0.150000 12.0110 0 + 17498 MEMB 79 POPC H101 HEL1 0.150000 1.00800 0 + 17499 MEMB 79 POPC C211 CTL2 -0.180000 12.0110 0 + 17500 MEMB 79 POPC H11R HAL2 0.900000E-01 1.00800 0 + 17501 MEMB 79 POPC H11S HAL2 0.900000E-01 1.00800 0 + 17502 MEMB 79 POPC C212 CTL2 -0.180000 12.0110 0 + 17503 MEMB 79 POPC H12R HAL2 0.900000E-01 1.00800 0 + 17504 MEMB 79 POPC H12S HAL2 0.900000E-01 1.00800 0 + 17505 MEMB 79 POPC C213 CTL2 -0.180000 12.0110 0 + 17506 MEMB 79 POPC H13R HAL2 0.900000E-01 1.00800 0 + 17507 MEMB 79 POPC H13S HAL2 0.900000E-01 1.00800 0 + 17508 MEMB 79 POPC C214 CTL2 -0.180000 12.0110 0 + 17509 MEMB 79 POPC H14R HAL2 0.900000E-01 1.00800 0 + 17510 MEMB 79 POPC H14S HAL2 0.900000E-01 1.00800 0 + 17511 MEMB 79 POPC C215 CTL2 -0.180000 12.0110 0 + 17512 MEMB 79 POPC H15R HAL2 0.900000E-01 1.00800 0 + 17513 MEMB 79 POPC H15S HAL2 0.900000E-01 1.00800 0 + 17514 MEMB 79 POPC C216 CTL2 -0.180000 12.0110 0 + 17515 MEMB 79 POPC H16R HAL2 0.900000E-01 1.00800 0 + 17516 MEMB 79 POPC H16S HAL2 0.900000E-01 1.00800 0 + 17517 MEMB 79 POPC C217 CTL2 -0.180000 12.0110 0 + 17518 MEMB 79 POPC H17R HAL2 0.900000E-01 1.00800 0 + 17519 MEMB 79 POPC H17S HAL2 0.900000E-01 1.00800 0 + 17520 MEMB 79 POPC C218 CTL3 -0.270000 12.0110 0 + 17521 MEMB 79 POPC H18R HAL3 0.900000E-01 1.00800 0 + 17522 MEMB 79 POPC H18S HAL3 0.900000E-01 1.00800 0 + 17523 MEMB 79 POPC H18T HAL3 0.900000E-01 1.00800 0 + 17524 MEMB 79 POPC C33 CTL2 -0.180000 12.0110 0 + 17525 MEMB 79 POPC H3X HAL2 0.900000E-01 1.00800 0 + 17526 MEMB 79 POPC H3Y HAL2 0.900000E-01 1.00800 0 + 17527 MEMB 79 POPC C34 CTL2 -0.180000 12.0110 0 + 17528 MEMB 79 POPC H4X HAL2 0.900000E-01 1.00800 0 + 17529 MEMB 79 POPC H4Y HAL2 0.900000E-01 1.00800 0 + 17530 MEMB 79 POPC C35 CTL2 -0.180000 12.0110 0 + 17531 MEMB 79 POPC H5X HAL2 0.900000E-01 1.00800 0 + 17532 MEMB 79 POPC H5Y HAL2 0.900000E-01 1.00800 0 + 17533 MEMB 79 POPC C36 CTL2 -0.180000 12.0110 0 + 17534 MEMB 79 POPC H6X HAL2 0.900000E-01 1.00800 0 + 17535 MEMB 79 POPC H6Y HAL2 0.900000E-01 1.00800 0 + 17536 MEMB 79 POPC C37 CTL2 -0.180000 12.0110 0 + 17537 MEMB 79 POPC H7X HAL2 0.900000E-01 1.00800 0 + 17538 MEMB 79 POPC H7Y HAL2 0.900000E-01 1.00800 0 + 17539 MEMB 79 POPC C38 CTL2 -0.180000 12.0110 0 + 17540 MEMB 79 POPC H8X HAL2 0.900000E-01 1.00800 0 + 17541 MEMB 79 POPC H8Y HAL2 0.900000E-01 1.00800 0 + 17542 MEMB 79 POPC C39 CTL2 -0.180000 12.0110 0 + 17543 MEMB 79 POPC H9X HAL2 0.900000E-01 1.00800 0 + 17544 MEMB 79 POPC H9Y HAL2 0.900000E-01 1.00800 0 + 17545 MEMB 79 POPC C310 CTL2 -0.180000 12.0110 0 + 17546 MEMB 79 POPC H10X HAL2 0.900000E-01 1.00800 0 + 17547 MEMB 79 POPC H10Y HAL2 0.900000E-01 1.00800 0 + 17548 MEMB 79 POPC C311 CTL2 -0.180000 12.0110 0 + 17549 MEMB 79 POPC H11X HAL2 0.900000E-01 1.00800 0 + 17550 MEMB 79 POPC H11Y HAL2 0.900000E-01 1.00800 0 + 17551 MEMB 79 POPC C312 CTL2 -0.180000 12.0110 0 + 17552 MEMB 79 POPC H12X HAL2 0.900000E-01 1.00800 0 + 17553 MEMB 79 POPC H12Y HAL2 0.900000E-01 1.00800 0 + 17554 MEMB 79 POPC C313 CTL2 -0.180000 12.0110 0 + 17555 MEMB 79 POPC H13X HAL2 0.900000E-01 1.00800 0 + 17556 MEMB 79 POPC H13Y HAL2 0.900000E-01 1.00800 0 + 17557 MEMB 79 POPC C314 CTL2 -0.180000 12.0110 0 + 17558 MEMB 79 POPC H14X HAL2 0.900000E-01 1.00800 0 + 17559 MEMB 79 POPC H14Y HAL2 0.900000E-01 1.00800 0 + 17560 MEMB 79 POPC C315 CTL2 -0.180000 12.0110 0 + 17561 MEMB 79 POPC H15X HAL2 0.900000E-01 1.00800 0 + 17562 MEMB 79 POPC H15Y HAL2 0.900000E-01 1.00800 0 + 17563 MEMB 79 POPC C316 CTL3 -0.270000 12.0110 0 + 17564 MEMB 79 POPC H16X HAL3 0.900000E-01 1.00800 0 + 17565 MEMB 79 POPC H16Y HAL3 0.900000E-01 1.00800 0 + 17566 MEMB 79 POPC H16Z HAL3 0.900000E-01 1.00800 0 + 17567 MEMB 80 POPC N NTL -0.600000 14.0070 0 + 17568 MEMB 80 POPC C12 CTL2 -0.100000 12.0110 0 + 17569 MEMB 80 POPC H12A HL 0.250000 1.00800 0 + 17570 MEMB 80 POPC H12B HL 0.250000 1.00800 0 + 17571 MEMB 80 POPC C13 CTL5 -0.350000 12.0110 0 + 17572 MEMB 80 POPC H13A HL 0.250000 1.00800 0 + 17573 MEMB 80 POPC H13B HL 0.250000 1.00800 0 + 17574 MEMB 80 POPC H13C HL 0.250000 1.00800 0 + 17575 MEMB 80 POPC C14 CTL5 -0.350000 12.0110 0 + 17576 MEMB 80 POPC H14A HL 0.250000 1.00800 0 + 17577 MEMB 80 POPC H14B HL 0.250000 1.00800 0 + 17578 MEMB 80 POPC H14C HL 0.250000 1.00800 0 + 17579 MEMB 80 POPC C15 CTL5 -0.350000 12.0110 0 + 17580 MEMB 80 POPC H15A HL 0.250000 1.00800 0 + 17581 MEMB 80 POPC H15B HL 0.250000 1.00800 0 + 17582 MEMB 80 POPC H15C HL 0.250000 1.00800 0 + 17583 MEMB 80 POPC C11 CTL2 -0.800000E-01 12.0110 0 + 17584 MEMB 80 POPC H11A HAL2 0.900000E-01 1.00800 0 + 17585 MEMB 80 POPC H11B HAL2 0.900000E-01 1.00800 0 + 17586 MEMB 80 POPC P PL 1.50000 30.9740 0 + 17587 MEMB 80 POPC O13 O2L -0.780000 15.9994 0 + 17588 MEMB 80 POPC O14 O2L -0.780000 15.9994 0 + 17589 MEMB 80 POPC O12 OSLP -0.570000 15.9994 0 + 17590 MEMB 80 POPC O11 OSLP -0.570000 15.9994 0 + 17591 MEMB 80 POPC C1 CTL2 -0.800000E-01 12.0110 0 + 17592 MEMB 80 POPC HA HAL2 0.900000E-01 1.00800 0 + 17593 MEMB 80 POPC HB HAL2 0.900000E-01 1.00800 0 + 17594 MEMB 80 POPC C2 CTL1 0.170000 12.0110 0 + 17595 MEMB 80 POPC HS HAL1 0.900000E-01 1.00800 0 + 17596 MEMB 80 POPC O21 OSL -0.490000 15.9994 0 + 17597 MEMB 80 POPC C21 CL 0.900000 12.0110 0 + 17598 MEMB 80 POPC O22 OBL -0.630000 15.9994 0 + 17599 MEMB 80 POPC C22 CTL2 -0.220000 12.0110 0 + 17600 MEMB 80 POPC H2R HAL2 0.900000E-01 1.00800 0 + 17601 MEMB 80 POPC H2S HAL2 0.900000E-01 1.00800 0 + 17602 MEMB 80 POPC C3 CTL2 0.800000E-01 12.0110 0 + 17603 MEMB 80 POPC HX HAL2 0.900000E-01 1.00800 0 + 17604 MEMB 80 POPC HY HAL2 0.900000E-01 1.00800 0 + 17605 MEMB 80 POPC O31 OSL -0.490000 15.9994 0 + 17606 MEMB 80 POPC C31 CL 0.900000 12.0110 0 + 17607 MEMB 80 POPC O32 OBL -0.630000 15.9994 0 + 17608 MEMB 80 POPC C32 CTL2 -0.220000 12.0110 0 + 17609 MEMB 80 POPC H2X HAL2 0.900000E-01 1.00800 0 + 17610 MEMB 80 POPC H2Y HAL2 0.900000E-01 1.00800 0 + 17611 MEMB 80 POPC C23 CTL2 -0.180000 12.0110 0 + 17612 MEMB 80 POPC H3R HAL2 0.900000E-01 1.00800 0 + 17613 MEMB 80 POPC H3S HAL2 0.900000E-01 1.00800 0 + 17614 MEMB 80 POPC C24 CTL2 -0.180000 12.0110 0 + 17615 MEMB 80 POPC H4R HAL2 0.900000E-01 1.00800 0 + 17616 MEMB 80 POPC H4S HAL2 0.900000E-01 1.00800 0 + 17617 MEMB 80 POPC C25 CTL2 -0.180000 12.0110 0 + 17618 MEMB 80 POPC H5R HAL2 0.900000E-01 1.00800 0 + 17619 MEMB 80 POPC H5S HAL2 0.900000E-01 1.00800 0 + 17620 MEMB 80 POPC C26 CTL2 -0.180000 12.0110 0 + 17621 MEMB 80 POPC H6R HAL2 0.900000E-01 1.00800 0 + 17622 MEMB 80 POPC H6S HAL2 0.900000E-01 1.00800 0 + 17623 MEMB 80 POPC C27 CTL2 -0.180000 12.0110 0 + 17624 MEMB 80 POPC H7R HAL2 0.900000E-01 1.00800 0 + 17625 MEMB 80 POPC H7S HAL2 0.900000E-01 1.00800 0 + 17626 MEMB 80 POPC C28 CTL2 -0.180000 12.0110 0 + 17627 MEMB 80 POPC H8R HAL2 0.900000E-01 1.00800 0 + 17628 MEMB 80 POPC H8S HAL2 0.900000E-01 1.00800 0 + 17629 MEMB 80 POPC C29 CEL1 -0.150000 12.0110 0 + 17630 MEMB 80 POPC H91 HEL1 0.150000 1.00800 0 + 17631 MEMB 80 POPC C210 CEL1 -0.150000 12.0110 0 + 17632 MEMB 80 POPC H101 HEL1 0.150000 1.00800 0 + 17633 MEMB 80 POPC C211 CTL2 -0.180000 12.0110 0 + 17634 MEMB 80 POPC H11R HAL2 0.900000E-01 1.00800 0 + 17635 MEMB 80 POPC H11S HAL2 0.900000E-01 1.00800 0 + 17636 MEMB 80 POPC C212 CTL2 -0.180000 12.0110 0 + 17637 MEMB 80 POPC H12R HAL2 0.900000E-01 1.00800 0 + 17638 MEMB 80 POPC H12S HAL2 0.900000E-01 1.00800 0 + 17639 MEMB 80 POPC C213 CTL2 -0.180000 12.0110 0 + 17640 MEMB 80 POPC H13R HAL2 0.900000E-01 1.00800 0 + 17641 MEMB 80 POPC H13S HAL2 0.900000E-01 1.00800 0 + 17642 MEMB 80 POPC C214 CTL2 -0.180000 12.0110 0 + 17643 MEMB 80 POPC H14R HAL2 0.900000E-01 1.00800 0 + 17644 MEMB 80 POPC H14S HAL2 0.900000E-01 1.00800 0 + 17645 MEMB 80 POPC C215 CTL2 -0.180000 12.0110 0 + 17646 MEMB 80 POPC H15R HAL2 0.900000E-01 1.00800 0 + 17647 MEMB 80 POPC H15S HAL2 0.900000E-01 1.00800 0 + 17648 MEMB 80 POPC C216 CTL2 -0.180000 12.0110 0 + 17649 MEMB 80 POPC H16R HAL2 0.900000E-01 1.00800 0 + 17650 MEMB 80 POPC H16S HAL2 0.900000E-01 1.00800 0 + 17651 MEMB 80 POPC C217 CTL2 -0.180000 12.0110 0 + 17652 MEMB 80 POPC H17R HAL2 0.900000E-01 1.00800 0 + 17653 MEMB 80 POPC H17S HAL2 0.900000E-01 1.00800 0 + 17654 MEMB 80 POPC C218 CTL3 -0.270000 12.0110 0 + 17655 MEMB 80 POPC H18R HAL3 0.900000E-01 1.00800 0 + 17656 MEMB 80 POPC H18S HAL3 0.900000E-01 1.00800 0 + 17657 MEMB 80 POPC H18T HAL3 0.900000E-01 1.00800 0 + 17658 MEMB 80 POPC C33 CTL2 -0.180000 12.0110 0 + 17659 MEMB 80 POPC H3X HAL2 0.900000E-01 1.00800 0 + 17660 MEMB 80 POPC H3Y HAL2 0.900000E-01 1.00800 0 + 17661 MEMB 80 POPC C34 CTL2 -0.180000 12.0110 0 + 17662 MEMB 80 POPC H4X HAL2 0.900000E-01 1.00800 0 + 17663 MEMB 80 POPC H4Y HAL2 0.900000E-01 1.00800 0 + 17664 MEMB 80 POPC C35 CTL2 -0.180000 12.0110 0 + 17665 MEMB 80 POPC H5X HAL2 0.900000E-01 1.00800 0 + 17666 MEMB 80 POPC H5Y HAL2 0.900000E-01 1.00800 0 + 17667 MEMB 80 POPC C36 CTL2 -0.180000 12.0110 0 + 17668 MEMB 80 POPC H6X HAL2 0.900000E-01 1.00800 0 + 17669 MEMB 80 POPC H6Y HAL2 0.900000E-01 1.00800 0 + 17670 MEMB 80 POPC C37 CTL2 -0.180000 12.0110 0 + 17671 MEMB 80 POPC H7X HAL2 0.900000E-01 1.00800 0 + 17672 MEMB 80 POPC H7Y HAL2 0.900000E-01 1.00800 0 + 17673 MEMB 80 POPC C38 CTL2 -0.180000 12.0110 0 + 17674 MEMB 80 POPC H8X HAL2 0.900000E-01 1.00800 0 + 17675 MEMB 80 POPC H8Y HAL2 0.900000E-01 1.00800 0 + 17676 MEMB 80 POPC C39 CTL2 -0.180000 12.0110 0 + 17677 MEMB 80 POPC H9X HAL2 0.900000E-01 1.00800 0 + 17678 MEMB 80 POPC H9Y HAL2 0.900000E-01 1.00800 0 + 17679 MEMB 80 POPC C310 CTL2 -0.180000 12.0110 0 + 17680 MEMB 80 POPC H10X HAL2 0.900000E-01 1.00800 0 + 17681 MEMB 80 POPC H10Y HAL2 0.900000E-01 1.00800 0 + 17682 MEMB 80 POPC C311 CTL2 -0.180000 12.0110 0 + 17683 MEMB 80 POPC H11X HAL2 0.900000E-01 1.00800 0 + 17684 MEMB 80 POPC H11Y HAL2 0.900000E-01 1.00800 0 + 17685 MEMB 80 POPC C312 CTL2 -0.180000 12.0110 0 + 17686 MEMB 80 POPC H12X HAL2 0.900000E-01 1.00800 0 + 17687 MEMB 80 POPC H12Y HAL2 0.900000E-01 1.00800 0 + 17688 MEMB 80 POPC C313 CTL2 -0.180000 12.0110 0 + 17689 MEMB 80 POPC H13X HAL2 0.900000E-01 1.00800 0 + 17690 MEMB 80 POPC H13Y HAL2 0.900000E-01 1.00800 0 + 17691 MEMB 80 POPC C314 CTL2 -0.180000 12.0110 0 + 17692 MEMB 80 POPC H14X HAL2 0.900000E-01 1.00800 0 + 17693 MEMB 80 POPC H14Y HAL2 0.900000E-01 1.00800 0 + 17694 MEMB 80 POPC C315 CTL2 -0.180000 12.0110 0 + 17695 MEMB 80 POPC H15X HAL2 0.900000E-01 1.00800 0 + 17696 MEMB 80 POPC H15Y HAL2 0.900000E-01 1.00800 0 + 17697 MEMB 80 POPC C316 CTL3 -0.270000 12.0110 0 + 17698 MEMB 80 POPC H16X HAL3 0.900000E-01 1.00800 0 + 17699 MEMB 80 POPC H16Y HAL3 0.900000E-01 1.00800 0 + 17700 MEMB 80 POPC H16Z HAL3 0.900000E-01 1.00800 0 + 17701 MEMB 81 POPC N NTL -0.600000 14.0070 0 + 17702 MEMB 81 POPC C12 CTL2 -0.100000 12.0110 0 + 17703 MEMB 81 POPC H12A HL 0.250000 1.00800 0 + 17704 MEMB 81 POPC H12B HL 0.250000 1.00800 0 + 17705 MEMB 81 POPC C13 CTL5 -0.350000 12.0110 0 + 17706 MEMB 81 POPC H13A HL 0.250000 1.00800 0 + 17707 MEMB 81 POPC H13B HL 0.250000 1.00800 0 + 17708 MEMB 81 POPC H13C HL 0.250000 1.00800 0 + 17709 MEMB 81 POPC C14 CTL5 -0.350000 12.0110 0 + 17710 MEMB 81 POPC H14A HL 0.250000 1.00800 0 + 17711 MEMB 81 POPC H14B HL 0.250000 1.00800 0 + 17712 MEMB 81 POPC H14C HL 0.250000 1.00800 0 + 17713 MEMB 81 POPC C15 CTL5 -0.350000 12.0110 0 + 17714 MEMB 81 POPC H15A HL 0.250000 1.00800 0 + 17715 MEMB 81 POPC H15B HL 0.250000 1.00800 0 + 17716 MEMB 81 POPC H15C HL 0.250000 1.00800 0 + 17717 MEMB 81 POPC C11 CTL2 -0.800000E-01 12.0110 0 + 17718 MEMB 81 POPC H11A HAL2 0.900000E-01 1.00800 0 + 17719 MEMB 81 POPC H11B HAL2 0.900000E-01 1.00800 0 + 17720 MEMB 81 POPC P PL 1.50000 30.9740 0 + 17721 MEMB 81 POPC O13 O2L -0.780000 15.9994 0 + 17722 MEMB 81 POPC O14 O2L -0.780000 15.9994 0 + 17723 MEMB 81 POPC O12 OSLP -0.570000 15.9994 0 + 17724 MEMB 81 POPC O11 OSLP -0.570000 15.9994 0 + 17725 MEMB 81 POPC C1 CTL2 -0.800000E-01 12.0110 0 + 17726 MEMB 81 POPC HA HAL2 0.900000E-01 1.00800 0 + 17727 MEMB 81 POPC HB HAL2 0.900000E-01 1.00800 0 + 17728 MEMB 81 POPC C2 CTL1 0.170000 12.0110 0 + 17729 MEMB 81 POPC HS HAL1 0.900000E-01 1.00800 0 + 17730 MEMB 81 POPC O21 OSL -0.490000 15.9994 0 + 17731 MEMB 81 POPC C21 CL 0.900000 12.0110 0 + 17732 MEMB 81 POPC O22 OBL -0.630000 15.9994 0 + 17733 MEMB 81 POPC C22 CTL2 -0.220000 12.0110 0 + 17734 MEMB 81 POPC H2R HAL2 0.900000E-01 1.00800 0 + 17735 MEMB 81 POPC H2S HAL2 0.900000E-01 1.00800 0 + 17736 MEMB 81 POPC C3 CTL2 0.800000E-01 12.0110 0 + 17737 MEMB 81 POPC HX HAL2 0.900000E-01 1.00800 0 + 17738 MEMB 81 POPC HY HAL2 0.900000E-01 1.00800 0 + 17739 MEMB 81 POPC O31 OSL -0.490000 15.9994 0 + 17740 MEMB 81 POPC C31 CL 0.900000 12.0110 0 + 17741 MEMB 81 POPC O32 OBL -0.630000 15.9994 0 + 17742 MEMB 81 POPC C32 CTL2 -0.220000 12.0110 0 + 17743 MEMB 81 POPC H2X HAL2 0.900000E-01 1.00800 0 + 17744 MEMB 81 POPC H2Y HAL2 0.900000E-01 1.00800 0 + 17745 MEMB 81 POPC C23 CTL2 -0.180000 12.0110 0 + 17746 MEMB 81 POPC H3R HAL2 0.900000E-01 1.00800 0 + 17747 MEMB 81 POPC H3S HAL2 0.900000E-01 1.00800 0 + 17748 MEMB 81 POPC C24 CTL2 -0.180000 12.0110 0 + 17749 MEMB 81 POPC H4R HAL2 0.900000E-01 1.00800 0 + 17750 MEMB 81 POPC H4S HAL2 0.900000E-01 1.00800 0 + 17751 MEMB 81 POPC C25 CTL2 -0.180000 12.0110 0 + 17752 MEMB 81 POPC H5R HAL2 0.900000E-01 1.00800 0 + 17753 MEMB 81 POPC H5S HAL2 0.900000E-01 1.00800 0 + 17754 MEMB 81 POPC C26 CTL2 -0.180000 12.0110 0 + 17755 MEMB 81 POPC H6R HAL2 0.900000E-01 1.00800 0 + 17756 MEMB 81 POPC H6S HAL2 0.900000E-01 1.00800 0 + 17757 MEMB 81 POPC C27 CTL2 -0.180000 12.0110 0 + 17758 MEMB 81 POPC H7R HAL2 0.900000E-01 1.00800 0 + 17759 MEMB 81 POPC H7S HAL2 0.900000E-01 1.00800 0 + 17760 MEMB 81 POPC C28 CTL2 -0.180000 12.0110 0 + 17761 MEMB 81 POPC H8R HAL2 0.900000E-01 1.00800 0 + 17762 MEMB 81 POPC H8S HAL2 0.900000E-01 1.00800 0 + 17763 MEMB 81 POPC C29 CEL1 -0.150000 12.0110 0 + 17764 MEMB 81 POPC H91 HEL1 0.150000 1.00800 0 + 17765 MEMB 81 POPC C210 CEL1 -0.150000 12.0110 0 + 17766 MEMB 81 POPC H101 HEL1 0.150000 1.00800 0 + 17767 MEMB 81 POPC C211 CTL2 -0.180000 12.0110 0 + 17768 MEMB 81 POPC H11R HAL2 0.900000E-01 1.00800 0 + 17769 MEMB 81 POPC H11S HAL2 0.900000E-01 1.00800 0 + 17770 MEMB 81 POPC C212 CTL2 -0.180000 12.0110 0 + 17771 MEMB 81 POPC H12R HAL2 0.900000E-01 1.00800 0 + 17772 MEMB 81 POPC H12S HAL2 0.900000E-01 1.00800 0 + 17773 MEMB 81 POPC C213 CTL2 -0.180000 12.0110 0 + 17774 MEMB 81 POPC H13R HAL2 0.900000E-01 1.00800 0 + 17775 MEMB 81 POPC H13S HAL2 0.900000E-01 1.00800 0 + 17776 MEMB 81 POPC C214 CTL2 -0.180000 12.0110 0 + 17777 MEMB 81 POPC H14R HAL2 0.900000E-01 1.00800 0 + 17778 MEMB 81 POPC H14S HAL2 0.900000E-01 1.00800 0 + 17779 MEMB 81 POPC C215 CTL2 -0.180000 12.0110 0 + 17780 MEMB 81 POPC H15R HAL2 0.900000E-01 1.00800 0 + 17781 MEMB 81 POPC H15S HAL2 0.900000E-01 1.00800 0 + 17782 MEMB 81 POPC C216 CTL2 -0.180000 12.0110 0 + 17783 MEMB 81 POPC H16R HAL2 0.900000E-01 1.00800 0 + 17784 MEMB 81 POPC H16S HAL2 0.900000E-01 1.00800 0 + 17785 MEMB 81 POPC C217 CTL2 -0.180000 12.0110 0 + 17786 MEMB 81 POPC H17R HAL2 0.900000E-01 1.00800 0 + 17787 MEMB 81 POPC H17S HAL2 0.900000E-01 1.00800 0 + 17788 MEMB 81 POPC C218 CTL3 -0.270000 12.0110 0 + 17789 MEMB 81 POPC H18R HAL3 0.900000E-01 1.00800 0 + 17790 MEMB 81 POPC H18S HAL3 0.900000E-01 1.00800 0 + 17791 MEMB 81 POPC H18T HAL3 0.900000E-01 1.00800 0 + 17792 MEMB 81 POPC C33 CTL2 -0.180000 12.0110 0 + 17793 MEMB 81 POPC H3X HAL2 0.900000E-01 1.00800 0 + 17794 MEMB 81 POPC H3Y HAL2 0.900000E-01 1.00800 0 + 17795 MEMB 81 POPC C34 CTL2 -0.180000 12.0110 0 + 17796 MEMB 81 POPC H4X HAL2 0.900000E-01 1.00800 0 + 17797 MEMB 81 POPC H4Y HAL2 0.900000E-01 1.00800 0 + 17798 MEMB 81 POPC C35 CTL2 -0.180000 12.0110 0 + 17799 MEMB 81 POPC H5X HAL2 0.900000E-01 1.00800 0 + 17800 MEMB 81 POPC H5Y HAL2 0.900000E-01 1.00800 0 + 17801 MEMB 81 POPC C36 CTL2 -0.180000 12.0110 0 + 17802 MEMB 81 POPC H6X HAL2 0.900000E-01 1.00800 0 + 17803 MEMB 81 POPC H6Y HAL2 0.900000E-01 1.00800 0 + 17804 MEMB 81 POPC C37 CTL2 -0.180000 12.0110 0 + 17805 MEMB 81 POPC H7X HAL2 0.900000E-01 1.00800 0 + 17806 MEMB 81 POPC H7Y HAL2 0.900000E-01 1.00800 0 + 17807 MEMB 81 POPC C38 CTL2 -0.180000 12.0110 0 + 17808 MEMB 81 POPC H8X HAL2 0.900000E-01 1.00800 0 + 17809 MEMB 81 POPC H8Y HAL2 0.900000E-01 1.00800 0 + 17810 MEMB 81 POPC C39 CTL2 -0.180000 12.0110 0 + 17811 MEMB 81 POPC H9X HAL2 0.900000E-01 1.00800 0 + 17812 MEMB 81 POPC H9Y HAL2 0.900000E-01 1.00800 0 + 17813 MEMB 81 POPC C310 CTL2 -0.180000 12.0110 0 + 17814 MEMB 81 POPC H10X HAL2 0.900000E-01 1.00800 0 + 17815 MEMB 81 POPC H10Y HAL2 0.900000E-01 1.00800 0 + 17816 MEMB 81 POPC C311 CTL2 -0.180000 12.0110 0 + 17817 MEMB 81 POPC H11X HAL2 0.900000E-01 1.00800 0 + 17818 MEMB 81 POPC H11Y HAL2 0.900000E-01 1.00800 0 + 17819 MEMB 81 POPC C312 CTL2 -0.180000 12.0110 0 + 17820 MEMB 81 POPC H12X HAL2 0.900000E-01 1.00800 0 + 17821 MEMB 81 POPC H12Y HAL2 0.900000E-01 1.00800 0 + 17822 MEMB 81 POPC C313 CTL2 -0.180000 12.0110 0 + 17823 MEMB 81 POPC H13X HAL2 0.900000E-01 1.00800 0 + 17824 MEMB 81 POPC H13Y HAL2 0.900000E-01 1.00800 0 + 17825 MEMB 81 POPC C314 CTL2 -0.180000 12.0110 0 + 17826 MEMB 81 POPC H14X HAL2 0.900000E-01 1.00800 0 + 17827 MEMB 81 POPC H14Y HAL2 0.900000E-01 1.00800 0 + 17828 MEMB 81 POPC C315 CTL2 -0.180000 12.0110 0 + 17829 MEMB 81 POPC H15X HAL2 0.900000E-01 1.00800 0 + 17830 MEMB 81 POPC H15Y HAL2 0.900000E-01 1.00800 0 + 17831 MEMB 81 POPC C316 CTL3 -0.270000 12.0110 0 + 17832 MEMB 81 POPC H16X HAL3 0.900000E-01 1.00800 0 + 17833 MEMB 81 POPC H16Y HAL3 0.900000E-01 1.00800 0 + 17834 MEMB 81 POPC H16Z HAL3 0.900000E-01 1.00800 0 + 17835 MEMB 82 POPC N NTL -0.600000 14.0070 0 + 17836 MEMB 82 POPC C12 CTL2 -0.100000 12.0110 0 + 17837 MEMB 82 POPC H12A HL 0.250000 1.00800 0 + 17838 MEMB 82 POPC H12B HL 0.250000 1.00800 0 + 17839 MEMB 82 POPC C13 CTL5 -0.350000 12.0110 0 + 17840 MEMB 82 POPC H13A HL 0.250000 1.00800 0 + 17841 MEMB 82 POPC H13B HL 0.250000 1.00800 0 + 17842 MEMB 82 POPC H13C HL 0.250000 1.00800 0 + 17843 MEMB 82 POPC C14 CTL5 -0.350000 12.0110 0 + 17844 MEMB 82 POPC H14A HL 0.250000 1.00800 0 + 17845 MEMB 82 POPC H14B HL 0.250000 1.00800 0 + 17846 MEMB 82 POPC H14C HL 0.250000 1.00800 0 + 17847 MEMB 82 POPC C15 CTL5 -0.350000 12.0110 0 + 17848 MEMB 82 POPC H15A HL 0.250000 1.00800 0 + 17849 MEMB 82 POPC H15B HL 0.250000 1.00800 0 + 17850 MEMB 82 POPC H15C HL 0.250000 1.00800 0 + 17851 MEMB 82 POPC C11 CTL2 -0.800000E-01 12.0110 0 + 17852 MEMB 82 POPC H11A HAL2 0.900000E-01 1.00800 0 + 17853 MEMB 82 POPC H11B HAL2 0.900000E-01 1.00800 0 + 17854 MEMB 82 POPC P PL 1.50000 30.9740 0 + 17855 MEMB 82 POPC O13 O2L -0.780000 15.9994 0 + 17856 MEMB 82 POPC O14 O2L -0.780000 15.9994 0 + 17857 MEMB 82 POPC O12 OSLP -0.570000 15.9994 0 + 17858 MEMB 82 POPC O11 OSLP -0.570000 15.9994 0 + 17859 MEMB 82 POPC C1 CTL2 -0.800000E-01 12.0110 0 + 17860 MEMB 82 POPC HA HAL2 0.900000E-01 1.00800 0 + 17861 MEMB 82 POPC HB HAL2 0.900000E-01 1.00800 0 + 17862 MEMB 82 POPC C2 CTL1 0.170000 12.0110 0 + 17863 MEMB 82 POPC HS HAL1 0.900000E-01 1.00800 0 + 17864 MEMB 82 POPC O21 OSL -0.490000 15.9994 0 + 17865 MEMB 82 POPC C21 CL 0.900000 12.0110 0 + 17866 MEMB 82 POPC O22 OBL -0.630000 15.9994 0 + 17867 MEMB 82 POPC C22 CTL2 -0.220000 12.0110 0 + 17868 MEMB 82 POPC H2R HAL2 0.900000E-01 1.00800 0 + 17869 MEMB 82 POPC H2S HAL2 0.900000E-01 1.00800 0 + 17870 MEMB 82 POPC C3 CTL2 0.800000E-01 12.0110 0 + 17871 MEMB 82 POPC HX HAL2 0.900000E-01 1.00800 0 + 17872 MEMB 82 POPC HY HAL2 0.900000E-01 1.00800 0 + 17873 MEMB 82 POPC O31 OSL -0.490000 15.9994 0 + 17874 MEMB 82 POPC C31 CL 0.900000 12.0110 0 + 17875 MEMB 82 POPC O32 OBL -0.630000 15.9994 0 + 17876 MEMB 82 POPC C32 CTL2 -0.220000 12.0110 0 + 17877 MEMB 82 POPC H2X HAL2 0.900000E-01 1.00800 0 + 17878 MEMB 82 POPC H2Y HAL2 0.900000E-01 1.00800 0 + 17879 MEMB 82 POPC C23 CTL2 -0.180000 12.0110 0 + 17880 MEMB 82 POPC H3R HAL2 0.900000E-01 1.00800 0 + 17881 MEMB 82 POPC H3S HAL2 0.900000E-01 1.00800 0 + 17882 MEMB 82 POPC C24 CTL2 -0.180000 12.0110 0 + 17883 MEMB 82 POPC H4R HAL2 0.900000E-01 1.00800 0 + 17884 MEMB 82 POPC H4S HAL2 0.900000E-01 1.00800 0 + 17885 MEMB 82 POPC C25 CTL2 -0.180000 12.0110 0 + 17886 MEMB 82 POPC H5R HAL2 0.900000E-01 1.00800 0 + 17887 MEMB 82 POPC H5S HAL2 0.900000E-01 1.00800 0 + 17888 MEMB 82 POPC C26 CTL2 -0.180000 12.0110 0 + 17889 MEMB 82 POPC H6R HAL2 0.900000E-01 1.00800 0 + 17890 MEMB 82 POPC H6S HAL2 0.900000E-01 1.00800 0 + 17891 MEMB 82 POPC C27 CTL2 -0.180000 12.0110 0 + 17892 MEMB 82 POPC H7R HAL2 0.900000E-01 1.00800 0 + 17893 MEMB 82 POPC H7S HAL2 0.900000E-01 1.00800 0 + 17894 MEMB 82 POPC C28 CTL2 -0.180000 12.0110 0 + 17895 MEMB 82 POPC H8R HAL2 0.900000E-01 1.00800 0 + 17896 MEMB 82 POPC H8S HAL2 0.900000E-01 1.00800 0 + 17897 MEMB 82 POPC C29 CEL1 -0.150000 12.0110 0 + 17898 MEMB 82 POPC H91 HEL1 0.150000 1.00800 0 + 17899 MEMB 82 POPC C210 CEL1 -0.150000 12.0110 0 + 17900 MEMB 82 POPC H101 HEL1 0.150000 1.00800 0 + 17901 MEMB 82 POPC C211 CTL2 -0.180000 12.0110 0 + 17902 MEMB 82 POPC H11R HAL2 0.900000E-01 1.00800 0 + 17903 MEMB 82 POPC H11S HAL2 0.900000E-01 1.00800 0 + 17904 MEMB 82 POPC C212 CTL2 -0.180000 12.0110 0 + 17905 MEMB 82 POPC H12R HAL2 0.900000E-01 1.00800 0 + 17906 MEMB 82 POPC H12S HAL2 0.900000E-01 1.00800 0 + 17907 MEMB 82 POPC C213 CTL2 -0.180000 12.0110 0 + 17908 MEMB 82 POPC H13R HAL2 0.900000E-01 1.00800 0 + 17909 MEMB 82 POPC H13S HAL2 0.900000E-01 1.00800 0 + 17910 MEMB 82 POPC C214 CTL2 -0.180000 12.0110 0 + 17911 MEMB 82 POPC H14R HAL2 0.900000E-01 1.00800 0 + 17912 MEMB 82 POPC H14S HAL2 0.900000E-01 1.00800 0 + 17913 MEMB 82 POPC C215 CTL2 -0.180000 12.0110 0 + 17914 MEMB 82 POPC H15R HAL2 0.900000E-01 1.00800 0 + 17915 MEMB 82 POPC H15S HAL2 0.900000E-01 1.00800 0 + 17916 MEMB 82 POPC C216 CTL2 -0.180000 12.0110 0 + 17917 MEMB 82 POPC H16R HAL2 0.900000E-01 1.00800 0 + 17918 MEMB 82 POPC H16S HAL2 0.900000E-01 1.00800 0 + 17919 MEMB 82 POPC C217 CTL2 -0.180000 12.0110 0 + 17920 MEMB 82 POPC H17R HAL2 0.900000E-01 1.00800 0 + 17921 MEMB 82 POPC H17S HAL2 0.900000E-01 1.00800 0 + 17922 MEMB 82 POPC C218 CTL3 -0.270000 12.0110 0 + 17923 MEMB 82 POPC H18R HAL3 0.900000E-01 1.00800 0 + 17924 MEMB 82 POPC H18S HAL3 0.900000E-01 1.00800 0 + 17925 MEMB 82 POPC H18T HAL3 0.900000E-01 1.00800 0 + 17926 MEMB 82 POPC C33 CTL2 -0.180000 12.0110 0 + 17927 MEMB 82 POPC H3X HAL2 0.900000E-01 1.00800 0 + 17928 MEMB 82 POPC H3Y HAL2 0.900000E-01 1.00800 0 + 17929 MEMB 82 POPC C34 CTL2 -0.180000 12.0110 0 + 17930 MEMB 82 POPC H4X HAL2 0.900000E-01 1.00800 0 + 17931 MEMB 82 POPC H4Y HAL2 0.900000E-01 1.00800 0 + 17932 MEMB 82 POPC C35 CTL2 -0.180000 12.0110 0 + 17933 MEMB 82 POPC H5X HAL2 0.900000E-01 1.00800 0 + 17934 MEMB 82 POPC H5Y HAL2 0.900000E-01 1.00800 0 + 17935 MEMB 82 POPC C36 CTL2 -0.180000 12.0110 0 + 17936 MEMB 82 POPC H6X HAL2 0.900000E-01 1.00800 0 + 17937 MEMB 82 POPC H6Y HAL2 0.900000E-01 1.00800 0 + 17938 MEMB 82 POPC C37 CTL2 -0.180000 12.0110 0 + 17939 MEMB 82 POPC H7X HAL2 0.900000E-01 1.00800 0 + 17940 MEMB 82 POPC H7Y HAL2 0.900000E-01 1.00800 0 + 17941 MEMB 82 POPC C38 CTL2 -0.180000 12.0110 0 + 17942 MEMB 82 POPC H8X HAL2 0.900000E-01 1.00800 0 + 17943 MEMB 82 POPC H8Y HAL2 0.900000E-01 1.00800 0 + 17944 MEMB 82 POPC C39 CTL2 -0.180000 12.0110 0 + 17945 MEMB 82 POPC H9X HAL2 0.900000E-01 1.00800 0 + 17946 MEMB 82 POPC H9Y HAL2 0.900000E-01 1.00800 0 + 17947 MEMB 82 POPC C310 CTL2 -0.180000 12.0110 0 + 17948 MEMB 82 POPC H10X HAL2 0.900000E-01 1.00800 0 + 17949 MEMB 82 POPC H10Y HAL2 0.900000E-01 1.00800 0 + 17950 MEMB 82 POPC C311 CTL2 -0.180000 12.0110 0 + 17951 MEMB 82 POPC H11X HAL2 0.900000E-01 1.00800 0 + 17952 MEMB 82 POPC H11Y HAL2 0.900000E-01 1.00800 0 + 17953 MEMB 82 POPC C312 CTL2 -0.180000 12.0110 0 + 17954 MEMB 82 POPC H12X HAL2 0.900000E-01 1.00800 0 + 17955 MEMB 82 POPC H12Y HAL2 0.900000E-01 1.00800 0 + 17956 MEMB 82 POPC C313 CTL2 -0.180000 12.0110 0 + 17957 MEMB 82 POPC H13X HAL2 0.900000E-01 1.00800 0 + 17958 MEMB 82 POPC H13Y HAL2 0.900000E-01 1.00800 0 + 17959 MEMB 82 POPC C314 CTL2 -0.180000 12.0110 0 + 17960 MEMB 82 POPC H14X HAL2 0.900000E-01 1.00800 0 + 17961 MEMB 82 POPC H14Y HAL2 0.900000E-01 1.00800 0 + 17962 MEMB 82 POPC C315 CTL2 -0.180000 12.0110 0 + 17963 MEMB 82 POPC H15X HAL2 0.900000E-01 1.00800 0 + 17964 MEMB 82 POPC H15Y HAL2 0.900000E-01 1.00800 0 + 17965 MEMB 82 POPC C316 CTL3 -0.270000 12.0110 0 + 17966 MEMB 82 POPC H16X HAL3 0.900000E-01 1.00800 0 + 17967 MEMB 82 POPC H16Y HAL3 0.900000E-01 1.00800 0 + 17968 MEMB 82 POPC H16Z HAL3 0.900000E-01 1.00800 0 + 17969 MEMB 83 POPC N NTL -0.600000 14.0070 0 + 17970 MEMB 83 POPC C12 CTL2 -0.100000 12.0110 0 + 17971 MEMB 83 POPC H12A HL 0.250000 1.00800 0 + 17972 MEMB 83 POPC H12B HL 0.250000 1.00800 0 + 17973 MEMB 83 POPC C13 CTL5 -0.350000 12.0110 0 + 17974 MEMB 83 POPC H13A HL 0.250000 1.00800 0 + 17975 MEMB 83 POPC H13B HL 0.250000 1.00800 0 + 17976 MEMB 83 POPC H13C HL 0.250000 1.00800 0 + 17977 MEMB 83 POPC C14 CTL5 -0.350000 12.0110 0 + 17978 MEMB 83 POPC H14A HL 0.250000 1.00800 0 + 17979 MEMB 83 POPC H14B HL 0.250000 1.00800 0 + 17980 MEMB 83 POPC H14C HL 0.250000 1.00800 0 + 17981 MEMB 83 POPC C15 CTL5 -0.350000 12.0110 0 + 17982 MEMB 83 POPC H15A HL 0.250000 1.00800 0 + 17983 MEMB 83 POPC H15B HL 0.250000 1.00800 0 + 17984 MEMB 83 POPC H15C HL 0.250000 1.00800 0 + 17985 MEMB 83 POPC C11 CTL2 -0.800000E-01 12.0110 0 + 17986 MEMB 83 POPC H11A HAL2 0.900000E-01 1.00800 0 + 17987 MEMB 83 POPC H11B HAL2 0.900000E-01 1.00800 0 + 17988 MEMB 83 POPC P PL 1.50000 30.9740 0 + 17989 MEMB 83 POPC O13 O2L -0.780000 15.9994 0 + 17990 MEMB 83 POPC O14 O2L -0.780000 15.9994 0 + 17991 MEMB 83 POPC O12 OSLP -0.570000 15.9994 0 + 17992 MEMB 83 POPC O11 OSLP -0.570000 15.9994 0 + 17993 MEMB 83 POPC C1 CTL2 -0.800000E-01 12.0110 0 + 17994 MEMB 83 POPC HA HAL2 0.900000E-01 1.00800 0 + 17995 MEMB 83 POPC HB HAL2 0.900000E-01 1.00800 0 + 17996 MEMB 83 POPC C2 CTL1 0.170000 12.0110 0 + 17997 MEMB 83 POPC HS HAL1 0.900000E-01 1.00800 0 + 17998 MEMB 83 POPC O21 OSL -0.490000 15.9994 0 + 17999 MEMB 83 POPC C21 CL 0.900000 12.0110 0 + 18000 MEMB 83 POPC O22 OBL -0.630000 15.9994 0 + 18001 MEMB 83 POPC C22 CTL2 -0.220000 12.0110 0 + 18002 MEMB 83 POPC H2R HAL2 0.900000E-01 1.00800 0 + 18003 MEMB 83 POPC H2S HAL2 0.900000E-01 1.00800 0 + 18004 MEMB 83 POPC C3 CTL2 0.800000E-01 12.0110 0 + 18005 MEMB 83 POPC HX HAL2 0.900000E-01 1.00800 0 + 18006 MEMB 83 POPC HY HAL2 0.900000E-01 1.00800 0 + 18007 MEMB 83 POPC O31 OSL -0.490000 15.9994 0 + 18008 MEMB 83 POPC C31 CL 0.900000 12.0110 0 + 18009 MEMB 83 POPC O32 OBL -0.630000 15.9994 0 + 18010 MEMB 83 POPC C32 CTL2 -0.220000 12.0110 0 + 18011 MEMB 83 POPC H2X HAL2 0.900000E-01 1.00800 0 + 18012 MEMB 83 POPC H2Y HAL2 0.900000E-01 1.00800 0 + 18013 MEMB 83 POPC C23 CTL2 -0.180000 12.0110 0 + 18014 MEMB 83 POPC H3R HAL2 0.900000E-01 1.00800 0 + 18015 MEMB 83 POPC H3S HAL2 0.900000E-01 1.00800 0 + 18016 MEMB 83 POPC C24 CTL2 -0.180000 12.0110 0 + 18017 MEMB 83 POPC H4R HAL2 0.900000E-01 1.00800 0 + 18018 MEMB 83 POPC H4S HAL2 0.900000E-01 1.00800 0 + 18019 MEMB 83 POPC C25 CTL2 -0.180000 12.0110 0 + 18020 MEMB 83 POPC H5R HAL2 0.900000E-01 1.00800 0 + 18021 MEMB 83 POPC H5S HAL2 0.900000E-01 1.00800 0 + 18022 MEMB 83 POPC C26 CTL2 -0.180000 12.0110 0 + 18023 MEMB 83 POPC H6R HAL2 0.900000E-01 1.00800 0 + 18024 MEMB 83 POPC H6S HAL2 0.900000E-01 1.00800 0 + 18025 MEMB 83 POPC C27 CTL2 -0.180000 12.0110 0 + 18026 MEMB 83 POPC H7R HAL2 0.900000E-01 1.00800 0 + 18027 MEMB 83 POPC H7S HAL2 0.900000E-01 1.00800 0 + 18028 MEMB 83 POPC C28 CTL2 -0.180000 12.0110 0 + 18029 MEMB 83 POPC H8R HAL2 0.900000E-01 1.00800 0 + 18030 MEMB 83 POPC H8S HAL2 0.900000E-01 1.00800 0 + 18031 MEMB 83 POPC C29 CEL1 -0.150000 12.0110 0 + 18032 MEMB 83 POPC H91 HEL1 0.150000 1.00800 0 + 18033 MEMB 83 POPC C210 CEL1 -0.150000 12.0110 0 + 18034 MEMB 83 POPC H101 HEL1 0.150000 1.00800 0 + 18035 MEMB 83 POPC C211 CTL2 -0.180000 12.0110 0 + 18036 MEMB 83 POPC H11R HAL2 0.900000E-01 1.00800 0 + 18037 MEMB 83 POPC H11S HAL2 0.900000E-01 1.00800 0 + 18038 MEMB 83 POPC C212 CTL2 -0.180000 12.0110 0 + 18039 MEMB 83 POPC H12R HAL2 0.900000E-01 1.00800 0 + 18040 MEMB 83 POPC H12S HAL2 0.900000E-01 1.00800 0 + 18041 MEMB 83 POPC C213 CTL2 -0.180000 12.0110 0 + 18042 MEMB 83 POPC H13R HAL2 0.900000E-01 1.00800 0 + 18043 MEMB 83 POPC H13S HAL2 0.900000E-01 1.00800 0 + 18044 MEMB 83 POPC C214 CTL2 -0.180000 12.0110 0 + 18045 MEMB 83 POPC H14R HAL2 0.900000E-01 1.00800 0 + 18046 MEMB 83 POPC H14S HAL2 0.900000E-01 1.00800 0 + 18047 MEMB 83 POPC C215 CTL2 -0.180000 12.0110 0 + 18048 MEMB 83 POPC H15R HAL2 0.900000E-01 1.00800 0 + 18049 MEMB 83 POPC H15S HAL2 0.900000E-01 1.00800 0 + 18050 MEMB 83 POPC C216 CTL2 -0.180000 12.0110 0 + 18051 MEMB 83 POPC H16R HAL2 0.900000E-01 1.00800 0 + 18052 MEMB 83 POPC H16S HAL2 0.900000E-01 1.00800 0 + 18053 MEMB 83 POPC C217 CTL2 -0.180000 12.0110 0 + 18054 MEMB 83 POPC H17R HAL2 0.900000E-01 1.00800 0 + 18055 MEMB 83 POPC H17S HAL2 0.900000E-01 1.00800 0 + 18056 MEMB 83 POPC C218 CTL3 -0.270000 12.0110 0 + 18057 MEMB 83 POPC H18R HAL3 0.900000E-01 1.00800 0 + 18058 MEMB 83 POPC H18S HAL3 0.900000E-01 1.00800 0 + 18059 MEMB 83 POPC H18T HAL3 0.900000E-01 1.00800 0 + 18060 MEMB 83 POPC C33 CTL2 -0.180000 12.0110 0 + 18061 MEMB 83 POPC H3X HAL2 0.900000E-01 1.00800 0 + 18062 MEMB 83 POPC H3Y HAL2 0.900000E-01 1.00800 0 + 18063 MEMB 83 POPC C34 CTL2 -0.180000 12.0110 0 + 18064 MEMB 83 POPC H4X HAL2 0.900000E-01 1.00800 0 + 18065 MEMB 83 POPC H4Y HAL2 0.900000E-01 1.00800 0 + 18066 MEMB 83 POPC C35 CTL2 -0.180000 12.0110 0 + 18067 MEMB 83 POPC H5X HAL2 0.900000E-01 1.00800 0 + 18068 MEMB 83 POPC H5Y HAL2 0.900000E-01 1.00800 0 + 18069 MEMB 83 POPC C36 CTL2 -0.180000 12.0110 0 + 18070 MEMB 83 POPC H6X HAL2 0.900000E-01 1.00800 0 + 18071 MEMB 83 POPC H6Y HAL2 0.900000E-01 1.00800 0 + 18072 MEMB 83 POPC C37 CTL2 -0.180000 12.0110 0 + 18073 MEMB 83 POPC H7X HAL2 0.900000E-01 1.00800 0 + 18074 MEMB 83 POPC H7Y HAL2 0.900000E-01 1.00800 0 + 18075 MEMB 83 POPC C38 CTL2 -0.180000 12.0110 0 + 18076 MEMB 83 POPC H8X HAL2 0.900000E-01 1.00800 0 + 18077 MEMB 83 POPC H8Y HAL2 0.900000E-01 1.00800 0 + 18078 MEMB 83 POPC C39 CTL2 -0.180000 12.0110 0 + 18079 MEMB 83 POPC H9X HAL2 0.900000E-01 1.00800 0 + 18080 MEMB 83 POPC H9Y HAL2 0.900000E-01 1.00800 0 + 18081 MEMB 83 POPC C310 CTL2 -0.180000 12.0110 0 + 18082 MEMB 83 POPC H10X HAL2 0.900000E-01 1.00800 0 + 18083 MEMB 83 POPC H10Y HAL2 0.900000E-01 1.00800 0 + 18084 MEMB 83 POPC C311 CTL2 -0.180000 12.0110 0 + 18085 MEMB 83 POPC H11X HAL2 0.900000E-01 1.00800 0 + 18086 MEMB 83 POPC H11Y HAL2 0.900000E-01 1.00800 0 + 18087 MEMB 83 POPC C312 CTL2 -0.180000 12.0110 0 + 18088 MEMB 83 POPC H12X HAL2 0.900000E-01 1.00800 0 + 18089 MEMB 83 POPC H12Y HAL2 0.900000E-01 1.00800 0 + 18090 MEMB 83 POPC C313 CTL2 -0.180000 12.0110 0 + 18091 MEMB 83 POPC H13X HAL2 0.900000E-01 1.00800 0 + 18092 MEMB 83 POPC H13Y HAL2 0.900000E-01 1.00800 0 + 18093 MEMB 83 POPC C314 CTL2 -0.180000 12.0110 0 + 18094 MEMB 83 POPC H14X HAL2 0.900000E-01 1.00800 0 + 18095 MEMB 83 POPC H14Y HAL2 0.900000E-01 1.00800 0 + 18096 MEMB 83 POPC C315 CTL2 -0.180000 12.0110 0 + 18097 MEMB 83 POPC H15X HAL2 0.900000E-01 1.00800 0 + 18098 MEMB 83 POPC H15Y HAL2 0.900000E-01 1.00800 0 + 18099 MEMB 83 POPC C316 CTL3 -0.270000 12.0110 0 + 18100 MEMB 83 POPC H16X HAL3 0.900000E-01 1.00800 0 + 18101 MEMB 83 POPC H16Y HAL3 0.900000E-01 1.00800 0 + 18102 MEMB 83 POPC H16Z HAL3 0.900000E-01 1.00800 0 + 18103 MEMB 84 POPC N NTL -0.600000 14.0070 0 + 18104 MEMB 84 POPC C12 CTL2 -0.100000 12.0110 0 + 18105 MEMB 84 POPC H12A HL 0.250000 1.00800 0 + 18106 MEMB 84 POPC H12B HL 0.250000 1.00800 0 + 18107 MEMB 84 POPC C13 CTL5 -0.350000 12.0110 0 + 18108 MEMB 84 POPC H13A HL 0.250000 1.00800 0 + 18109 MEMB 84 POPC H13B HL 0.250000 1.00800 0 + 18110 MEMB 84 POPC H13C HL 0.250000 1.00800 0 + 18111 MEMB 84 POPC C14 CTL5 -0.350000 12.0110 0 + 18112 MEMB 84 POPC H14A HL 0.250000 1.00800 0 + 18113 MEMB 84 POPC H14B HL 0.250000 1.00800 0 + 18114 MEMB 84 POPC H14C HL 0.250000 1.00800 0 + 18115 MEMB 84 POPC C15 CTL5 -0.350000 12.0110 0 + 18116 MEMB 84 POPC H15A HL 0.250000 1.00800 0 + 18117 MEMB 84 POPC H15B HL 0.250000 1.00800 0 + 18118 MEMB 84 POPC H15C HL 0.250000 1.00800 0 + 18119 MEMB 84 POPC C11 CTL2 -0.800000E-01 12.0110 0 + 18120 MEMB 84 POPC H11A HAL2 0.900000E-01 1.00800 0 + 18121 MEMB 84 POPC H11B HAL2 0.900000E-01 1.00800 0 + 18122 MEMB 84 POPC P PL 1.50000 30.9740 0 + 18123 MEMB 84 POPC O13 O2L -0.780000 15.9994 0 + 18124 MEMB 84 POPC O14 O2L -0.780000 15.9994 0 + 18125 MEMB 84 POPC O12 OSLP -0.570000 15.9994 0 + 18126 MEMB 84 POPC O11 OSLP -0.570000 15.9994 0 + 18127 MEMB 84 POPC C1 CTL2 -0.800000E-01 12.0110 0 + 18128 MEMB 84 POPC HA HAL2 0.900000E-01 1.00800 0 + 18129 MEMB 84 POPC HB HAL2 0.900000E-01 1.00800 0 + 18130 MEMB 84 POPC C2 CTL1 0.170000 12.0110 0 + 18131 MEMB 84 POPC HS HAL1 0.900000E-01 1.00800 0 + 18132 MEMB 84 POPC O21 OSL -0.490000 15.9994 0 + 18133 MEMB 84 POPC C21 CL 0.900000 12.0110 0 + 18134 MEMB 84 POPC O22 OBL -0.630000 15.9994 0 + 18135 MEMB 84 POPC C22 CTL2 -0.220000 12.0110 0 + 18136 MEMB 84 POPC H2R HAL2 0.900000E-01 1.00800 0 + 18137 MEMB 84 POPC H2S HAL2 0.900000E-01 1.00800 0 + 18138 MEMB 84 POPC C3 CTL2 0.800000E-01 12.0110 0 + 18139 MEMB 84 POPC HX HAL2 0.900000E-01 1.00800 0 + 18140 MEMB 84 POPC HY HAL2 0.900000E-01 1.00800 0 + 18141 MEMB 84 POPC O31 OSL -0.490000 15.9994 0 + 18142 MEMB 84 POPC C31 CL 0.900000 12.0110 0 + 18143 MEMB 84 POPC O32 OBL -0.630000 15.9994 0 + 18144 MEMB 84 POPC C32 CTL2 -0.220000 12.0110 0 + 18145 MEMB 84 POPC H2X HAL2 0.900000E-01 1.00800 0 + 18146 MEMB 84 POPC H2Y HAL2 0.900000E-01 1.00800 0 + 18147 MEMB 84 POPC C23 CTL2 -0.180000 12.0110 0 + 18148 MEMB 84 POPC H3R HAL2 0.900000E-01 1.00800 0 + 18149 MEMB 84 POPC H3S HAL2 0.900000E-01 1.00800 0 + 18150 MEMB 84 POPC C24 CTL2 -0.180000 12.0110 0 + 18151 MEMB 84 POPC H4R HAL2 0.900000E-01 1.00800 0 + 18152 MEMB 84 POPC H4S HAL2 0.900000E-01 1.00800 0 + 18153 MEMB 84 POPC C25 CTL2 -0.180000 12.0110 0 + 18154 MEMB 84 POPC H5R HAL2 0.900000E-01 1.00800 0 + 18155 MEMB 84 POPC H5S HAL2 0.900000E-01 1.00800 0 + 18156 MEMB 84 POPC C26 CTL2 -0.180000 12.0110 0 + 18157 MEMB 84 POPC H6R HAL2 0.900000E-01 1.00800 0 + 18158 MEMB 84 POPC H6S HAL2 0.900000E-01 1.00800 0 + 18159 MEMB 84 POPC C27 CTL2 -0.180000 12.0110 0 + 18160 MEMB 84 POPC H7R HAL2 0.900000E-01 1.00800 0 + 18161 MEMB 84 POPC H7S HAL2 0.900000E-01 1.00800 0 + 18162 MEMB 84 POPC C28 CTL2 -0.180000 12.0110 0 + 18163 MEMB 84 POPC H8R HAL2 0.900000E-01 1.00800 0 + 18164 MEMB 84 POPC H8S HAL2 0.900000E-01 1.00800 0 + 18165 MEMB 84 POPC C29 CEL1 -0.150000 12.0110 0 + 18166 MEMB 84 POPC H91 HEL1 0.150000 1.00800 0 + 18167 MEMB 84 POPC C210 CEL1 -0.150000 12.0110 0 + 18168 MEMB 84 POPC H101 HEL1 0.150000 1.00800 0 + 18169 MEMB 84 POPC C211 CTL2 -0.180000 12.0110 0 + 18170 MEMB 84 POPC H11R HAL2 0.900000E-01 1.00800 0 + 18171 MEMB 84 POPC H11S HAL2 0.900000E-01 1.00800 0 + 18172 MEMB 84 POPC C212 CTL2 -0.180000 12.0110 0 + 18173 MEMB 84 POPC H12R HAL2 0.900000E-01 1.00800 0 + 18174 MEMB 84 POPC H12S HAL2 0.900000E-01 1.00800 0 + 18175 MEMB 84 POPC C213 CTL2 -0.180000 12.0110 0 + 18176 MEMB 84 POPC H13R HAL2 0.900000E-01 1.00800 0 + 18177 MEMB 84 POPC H13S HAL2 0.900000E-01 1.00800 0 + 18178 MEMB 84 POPC C214 CTL2 -0.180000 12.0110 0 + 18179 MEMB 84 POPC H14R HAL2 0.900000E-01 1.00800 0 + 18180 MEMB 84 POPC H14S HAL2 0.900000E-01 1.00800 0 + 18181 MEMB 84 POPC C215 CTL2 -0.180000 12.0110 0 + 18182 MEMB 84 POPC H15R HAL2 0.900000E-01 1.00800 0 + 18183 MEMB 84 POPC H15S HAL2 0.900000E-01 1.00800 0 + 18184 MEMB 84 POPC C216 CTL2 -0.180000 12.0110 0 + 18185 MEMB 84 POPC H16R HAL2 0.900000E-01 1.00800 0 + 18186 MEMB 84 POPC H16S HAL2 0.900000E-01 1.00800 0 + 18187 MEMB 84 POPC C217 CTL2 -0.180000 12.0110 0 + 18188 MEMB 84 POPC H17R HAL2 0.900000E-01 1.00800 0 + 18189 MEMB 84 POPC H17S HAL2 0.900000E-01 1.00800 0 + 18190 MEMB 84 POPC C218 CTL3 -0.270000 12.0110 0 + 18191 MEMB 84 POPC H18R HAL3 0.900000E-01 1.00800 0 + 18192 MEMB 84 POPC H18S HAL3 0.900000E-01 1.00800 0 + 18193 MEMB 84 POPC H18T HAL3 0.900000E-01 1.00800 0 + 18194 MEMB 84 POPC C33 CTL2 -0.180000 12.0110 0 + 18195 MEMB 84 POPC H3X HAL2 0.900000E-01 1.00800 0 + 18196 MEMB 84 POPC H3Y HAL2 0.900000E-01 1.00800 0 + 18197 MEMB 84 POPC C34 CTL2 -0.180000 12.0110 0 + 18198 MEMB 84 POPC H4X HAL2 0.900000E-01 1.00800 0 + 18199 MEMB 84 POPC H4Y HAL2 0.900000E-01 1.00800 0 + 18200 MEMB 84 POPC C35 CTL2 -0.180000 12.0110 0 + 18201 MEMB 84 POPC H5X HAL2 0.900000E-01 1.00800 0 + 18202 MEMB 84 POPC H5Y HAL2 0.900000E-01 1.00800 0 + 18203 MEMB 84 POPC C36 CTL2 -0.180000 12.0110 0 + 18204 MEMB 84 POPC H6X HAL2 0.900000E-01 1.00800 0 + 18205 MEMB 84 POPC H6Y HAL2 0.900000E-01 1.00800 0 + 18206 MEMB 84 POPC C37 CTL2 -0.180000 12.0110 0 + 18207 MEMB 84 POPC H7X HAL2 0.900000E-01 1.00800 0 + 18208 MEMB 84 POPC H7Y HAL2 0.900000E-01 1.00800 0 + 18209 MEMB 84 POPC C38 CTL2 -0.180000 12.0110 0 + 18210 MEMB 84 POPC H8X HAL2 0.900000E-01 1.00800 0 + 18211 MEMB 84 POPC H8Y HAL2 0.900000E-01 1.00800 0 + 18212 MEMB 84 POPC C39 CTL2 -0.180000 12.0110 0 + 18213 MEMB 84 POPC H9X HAL2 0.900000E-01 1.00800 0 + 18214 MEMB 84 POPC H9Y HAL2 0.900000E-01 1.00800 0 + 18215 MEMB 84 POPC C310 CTL2 -0.180000 12.0110 0 + 18216 MEMB 84 POPC H10X HAL2 0.900000E-01 1.00800 0 + 18217 MEMB 84 POPC H10Y HAL2 0.900000E-01 1.00800 0 + 18218 MEMB 84 POPC C311 CTL2 -0.180000 12.0110 0 + 18219 MEMB 84 POPC H11X HAL2 0.900000E-01 1.00800 0 + 18220 MEMB 84 POPC H11Y HAL2 0.900000E-01 1.00800 0 + 18221 MEMB 84 POPC C312 CTL2 -0.180000 12.0110 0 + 18222 MEMB 84 POPC H12X HAL2 0.900000E-01 1.00800 0 + 18223 MEMB 84 POPC H12Y HAL2 0.900000E-01 1.00800 0 + 18224 MEMB 84 POPC C313 CTL2 -0.180000 12.0110 0 + 18225 MEMB 84 POPC H13X HAL2 0.900000E-01 1.00800 0 + 18226 MEMB 84 POPC H13Y HAL2 0.900000E-01 1.00800 0 + 18227 MEMB 84 POPC C314 CTL2 -0.180000 12.0110 0 + 18228 MEMB 84 POPC H14X HAL2 0.900000E-01 1.00800 0 + 18229 MEMB 84 POPC H14Y HAL2 0.900000E-01 1.00800 0 + 18230 MEMB 84 POPC C315 CTL2 -0.180000 12.0110 0 + 18231 MEMB 84 POPC H15X HAL2 0.900000E-01 1.00800 0 + 18232 MEMB 84 POPC H15Y HAL2 0.900000E-01 1.00800 0 + 18233 MEMB 84 POPC C316 CTL3 -0.270000 12.0110 0 + 18234 MEMB 84 POPC H16X HAL3 0.900000E-01 1.00800 0 + 18235 MEMB 84 POPC H16Y HAL3 0.900000E-01 1.00800 0 + 18236 MEMB 84 POPC H16Z HAL3 0.900000E-01 1.00800 0 + 18237 MEMB 85 POPC N NTL -0.600000 14.0070 0 + 18238 MEMB 85 POPC C12 CTL2 -0.100000 12.0110 0 + 18239 MEMB 85 POPC H12A HL 0.250000 1.00800 0 + 18240 MEMB 85 POPC H12B HL 0.250000 1.00800 0 + 18241 MEMB 85 POPC C13 CTL5 -0.350000 12.0110 0 + 18242 MEMB 85 POPC H13A HL 0.250000 1.00800 0 + 18243 MEMB 85 POPC H13B HL 0.250000 1.00800 0 + 18244 MEMB 85 POPC H13C HL 0.250000 1.00800 0 + 18245 MEMB 85 POPC C14 CTL5 -0.350000 12.0110 0 + 18246 MEMB 85 POPC H14A HL 0.250000 1.00800 0 + 18247 MEMB 85 POPC H14B HL 0.250000 1.00800 0 + 18248 MEMB 85 POPC H14C HL 0.250000 1.00800 0 + 18249 MEMB 85 POPC C15 CTL5 -0.350000 12.0110 0 + 18250 MEMB 85 POPC H15A HL 0.250000 1.00800 0 + 18251 MEMB 85 POPC H15B HL 0.250000 1.00800 0 + 18252 MEMB 85 POPC H15C HL 0.250000 1.00800 0 + 18253 MEMB 85 POPC C11 CTL2 -0.800000E-01 12.0110 0 + 18254 MEMB 85 POPC H11A HAL2 0.900000E-01 1.00800 0 + 18255 MEMB 85 POPC H11B HAL2 0.900000E-01 1.00800 0 + 18256 MEMB 85 POPC P PL 1.50000 30.9740 0 + 18257 MEMB 85 POPC O13 O2L -0.780000 15.9994 0 + 18258 MEMB 85 POPC O14 O2L -0.780000 15.9994 0 + 18259 MEMB 85 POPC O12 OSLP -0.570000 15.9994 0 + 18260 MEMB 85 POPC O11 OSLP -0.570000 15.9994 0 + 18261 MEMB 85 POPC C1 CTL2 -0.800000E-01 12.0110 0 + 18262 MEMB 85 POPC HA HAL2 0.900000E-01 1.00800 0 + 18263 MEMB 85 POPC HB HAL2 0.900000E-01 1.00800 0 + 18264 MEMB 85 POPC C2 CTL1 0.170000 12.0110 0 + 18265 MEMB 85 POPC HS HAL1 0.900000E-01 1.00800 0 + 18266 MEMB 85 POPC O21 OSL -0.490000 15.9994 0 + 18267 MEMB 85 POPC C21 CL 0.900000 12.0110 0 + 18268 MEMB 85 POPC O22 OBL -0.630000 15.9994 0 + 18269 MEMB 85 POPC C22 CTL2 -0.220000 12.0110 0 + 18270 MEMB 85 POPC H2R HAL2 0.900000E-01 1.00800 0 + 18271 MEMB 85 POPC H2S HAL2 0.900000E-01 1.00800 0 + 18272 MEMB 85 POPC C3 CTL2 0.800000E-01 12.0110 0 + 18273 MEMB 85 POPC HX HAL2 0.900000E-01 1.00800 0 + 18274 MEMB 85 POPC HY HAL2 0.900000E-01 1.00800 0 + 18275 MEMB 85 POPC O31 OSL -0.490000 15.9994 0 + 18276 MEMB 85 POPC C31 CL 0.900000 12.0110 0 + 18277 MEMB 85 POPC O32 OBL -0.630000 15.9994 0 + 18278 MEMB 85 POPC C32 CTL2 -0.220000 12.0110 0 + 18279 MEMB 85 POPC H2X HAL2 0.900000E-01 1.00800 0 + 18280 MEMB 85 POPC H2Y HAL2 0.900000E-01 1.00800 0 + 18281 MEMB 85 POPC C23 CTL2 -0.180000 12.0110 0 + 18282 MEMB 85 POPC H3R HAL2 0.900000E-01 1.00800 0 + 18283 MEMB 85 POPC H3S HAL2 0.900000E-01 1.00800 0 + 18284 MEMB 85 POPC C24 CTL2 -0.180000 12.0110 0 + 18285 MEMB 85 POPC H4R HAL2 0.900000E-01 1.00800 0 + 18286 MEMB 85 POPC H4S HAL2 0.900000E-01 1.00800 0 + 18287 MEMB 85 POPC C25 CTL2 -0.180000 12.0110 0 + 18288 MEMB 85 POPC H5R HAL2 0.900000E-01 1.00800 0 + 18289 MEMB 85 POPC H5S HAL2 0.900000E-01 1.00800 0 + 18290 MEMB 85 POPC C26 CTL2 -0.180000 12.0110 0 + 18291 MEMB 85 POPC H6R HAL2 0.900000E-01 1.00800 0 + 18292 MEMB 85 POPC H6S HAL2 0.900000E-01 1.00800 0 + 18293 MEMB 85 POPC C27 CTL2 -0.180000 12.0110 0 + 18294 MEMB 85 POPC H7R HAL2 0.900000E-01 1.00800 0 + 18295 MEMB 85 POPC H7S HAL2 0.900000E-01 1.00800 0 + 18296 MEMB 85 POPC C28 CTL2 -0.180000 12.0110 0 + 18297 MEMB 85 POPC H8R HAL2 0.900000E-01 1.00800 0 + 18298 MEMB 85 POPC H8S HAL2 0.900000E-01 1.00800 0 + 18299 MEMB 85 POPC C29 CEL1 -0.150000 12.0110 0 + 18300 MEMB 85 POPC H91 HEL1 0.150000 1.00800 0 + 18301 MEMB 85 POPC C210 CEL1 -0.150000 12.0110 0 + 18302 MEMB 85 POPC H101 HEL1 0.150000 1.00800 0 + 18303 MEMB 85 POPC C211 CTL2 -0.180000 12.0110 0 + 18304 MEMB 85 POPC H11R HAL2 0.900000E-01 1.00800 0 + 18305 MEMB 85 POPC H11S HAL2 0.900000E-01 1.00800 0 + 18306 MEMB 85 POPC C212 CTL2 -0.180000 12.0110 0 + 18307 MEMB 85 POPC H12R HAL2 0.900000E-01 1.00800 0 + 18308 MEMB 85 POPC H12S HAL2 0.900000E-01 1.00800 0 + 18309 MEMB 85 POPC C213 CTL2 -0.180000 12.0110 0 + 18310 MEMB 85 POPC H13R HAL2 0.900000E-01 1.00800 0 + 18311 MEMB 85 POPC H13S HAL2 0.900000E-01 1.00800 0 + 18312 MEMB 85 POPC C214 CTL2 -0.180000 12.0110 0 + 18313 MEMB 85 POPC H14R HAL2 0.900000E-01 1.00800 0 + 18314 MEMB 85 POPC H14S HAL2 0.900000E-01 1.00800 0 + 18315 MEMB 85 POPC C215 CTL2 -0.180000 12.0110 0 + 18316 MEMB 85 POPC H15R HAL2 0.900000E-01 1.00800 0 + 18317 MEMB 85 POPC H15S HAL2 0.900000E-01 1.00800 0 + 18318 MEMB 85 POPC C216 CTL2 -0.180000 12.0110 0 + 18319 MEMB 85 POPC H16R HAL2 0.900000E-01 1.00800 0 + 18320 MEMB 85 POPC H16S HAL2 0.900000E-01 1.00800 0 + 18321 MEMB 85 POPC C217 CTL2 -0.180000 12.0110 0 + 18322 MEMB 85 POPC H17R HAL2 0.900000E-01 1.00800 0 + 18323 MEMB 85 POPC H17S HAL2 0.900000E-01 1.00800 0 + 18324 MEMB 85 POPC C218 CTL3 -0.270000 12.0110 0 + 18325 MEMB 85 POPC H18R HAL3 0.900000E-01 1.00800 0 + 18326 MEMB 85 POPC H18S HAL3 0.900000E-01 1.00800 0 + 18327 MEMB 85 POPC H18T HAL3 0.900000E-01 1.00800 0 + 18328 MEMB 85 POPC C33 CTL2 -0.180000 12.0110 0 + 18329 MEMB 85 POPC H3X HAL2 0.900000E-01 1.00800 0 + 18330 MEMB 85 POPC H3Y HAL2 0.900000E-01 1.00800 0 + 18331 MEMB 85 POPC C34 CTL2 -0.180000 12.0110 0 + 18332 MEMB 85 POPC H4X HAL2 0.900000E-01 1.00800 0 + 18333 MEMB 85 POPC H4Y HAL2 0.900000E-01 1.00800 0 + 18334 MEMB 85 POPC C35 CTL2 -0.180000 12.0110 0 + 18335 MEMB 85 POPC H5X HAL2 0.900000E-01 1.00800 0 + 18336 MEMB 85 POPC H5Y HAL2 0.900000E-01 1.00800 0 + 18337 MEMB 85 POPC C36 CTL2 -0.180000 12.0110 0 + 18338 MEMB 85 POPC H6X HAL2 0.900000E-01 1.00800 0 + 18339 MEMB 85 POPC H6Y HAL2 0.900000E-01 1.00800 0 + 18340 MEMB 85 POPC C37 CTL2 -0.180000 12.0110 0 + 18341 MEMB 85 POPC H7X HAL2 0.900000E-01 1.00800 0 + 18342 MEMB 85 POPC H7Y HAL2 0.900000E-01 1.00800 0 + 18343 MEMB 85 POPC C38 CTL2 -0.180000 12.0110 0 + 18344 MEMB 85 POPC H8X HAL2 0.900000E-01 1.00800 0 + 18345 MEMB 85 POPC H8Y HAL2 0.900000E-01 1.00800 0 + 18346 MEMB 85 POPC C39 CTL2 -0.180000 12.0110 0 + 18347 MEMB 85 POPC H9X HAL2 0.900000E-01 1.00800 0 + 18348 MEMB 85 POPC H9Y HAL2 0.900000E-01 1.00800 0 + 18349 MEMB 85 POPC C310 CTL2 -0.180000 12.0110 0 + 18350 MEMB 85 POPC H10X HAL2 0.900000E-01 1.00800 0 + 18351 MEMB 85 POPC H10Y HAL2 0.900000E-01 1.00800 0 + 18352 MEMB 85 POPC C311 CTL2 -0.180000 12.0110 0 + 18353 MEMB 85 POPC H11X HAL2 0.900000E-01 1.00800 0 + 18354 MEMB 85 POPC H11Y HAL2 0.900000E-01 1.00800 0 + 18355 MEMB 85 POPC C312 CTL2 -0.180000 12.0110 0 + 18356 MEMB 85 POPC H12X HAL2 0.900000E-01 1.00800 0 + 18357 MEMB 85 POPC H12Y HAL2 0.900000E-01 1.00800 0 + 18358 MEMB 85 POPC C313 CTL2 -0.180000 12.0110 0 + 18359 MEMB 85 POPC H13X HAL2 0.900000E-01 1.00800 0 + 18360 MEMB 85 POPC H13Y HAL2 0.900000E-01 1.00800 0 + 18361 MEMB 85 POPC C314 CTL2 -0.180000 12.0110 0 + 18362 MEMB 85 POPC H14X HAL2 0.900000E-01 1.00800 0 + 18363 MEMB 85 POPC H14Y HAL2 0.900000E-01 1.00800 0 + 18364 MEMB 85 POPC C315 CTL2 -0.180000 12.0110 0 + 18365 MEMB 85 POPC H15X HAL2 0.900000E-01 1.00800 0 + 18366 MEMB 85 POPC H15Y HAL2 0.900000E-01 1.00800 0 + 18367 MEMB 85 POPC C316 CTL3 -0.270000 12.0110 0 + 18368 MEMB 85 POPC H16X HAL3 0.900000E-01 1.00800 0 + 18369 MEMB 85 POPC H16Y HAL3 0.900000E-01 1.00800 0 + 18370 MEMB 85 POPC H16Z HAL3 0.900000E-01 1.00800 0 + 18371 MEMB 86 POPC N NTL -0.600000 14.0070 0 + 18372 MEMB 86 POPC C12 CTL2 -0.100000 12.0110 0 + 18373 MEMB 86 POPC H12A HL 0.250000 1.00800 0 + 18374 MEMB 86 POPC H12B HL 0.250000 1.00800 0 + 18375 MEMB 86 POPC C13 CTL5 -0.350000 12.0110 0 + 18376 MEMB 86 POPC H13A HL 0.250000 1.00800 0 + 18377 MEMB 86 POPC H13B HL 0.250000 1.00800 0 + 18378 MEMB 86 POPC H13C HL 0.250000 1.00800 0 + 18379 MEMB 86 POPC C14 CTL5 -0.350000 12.0110 0 + 18380 MEMB 86 POPC H14A HL 0.250000 1.00800 0 + 18381 MEMB 86 POPC H14B HL 0.250000 1.00800 0 + 18382 MEMB 86 POPC H14C HL 0.250000 1.00800 0 + 18383 MEMB 86 POPC C15 CTL5 -0.350000 12.0110 0 + 18384 MEMB 86 POPC H15A HL 0.250000 1.00800 0 + 18385 MEMB 86 POPC H15B HL 0.250000 1.00800 0 + 18386 MEMB 86 POPC H15C HL 0.250000 1.00800 0 + 18387 MEMB 86 POPC C11 CTL2 -0.800000E-01 12.0110 0 + 18388 MEMB 86 POPC H11A HAL2 0.900000E-01 1.00800 0 + 18389 MEMB 86 POPC H11B HAL2 0.900000E-01 1.00800 0 + 18390 MEMB 86 POPC P PL 1.50000 30.9740 0 + 18391 MEMB 86 POPC O13 O2L -0.780000 15.9994 0 + 18392 MEMB 86 POPC O14 O2L -0.780000 15.9994 0 + 18393 MEMB 86 POPC O12 OSLP -0.570000 15.9994 0 + 18394 MEMB 86 POPC O11 OSLP -0.570000 15.9994 0 + 18395 MEMB 86 POPC C1 CTL2 -0.800000E-01 12.0110 0 + 18396 MEMB 86 POPC HA HAL2 0.900000E-01 1.00800 0 + 18397 MEMB 86 POPC HB HAL2 0.900000E-01 1.00800 0 + 18398 MEMB 86 POPC C2 CTL1 0.170000 12.0110 0 + 18399 MEMB 86 POPC HS HAL1 0.900000E-01 1.00800 0 + 18400 MEMB 86 POPC O21 OSL -0.490000 15.9994 0 + 18401 MEMB 86 POPC C21 CL 0.900000 12.0110 0 + 18402 MEMB 86 POPC O22 OBL -0.630000 15.9994 0 + 18403 MEMB 86 POPC C22 CTL2 -0.220000 12.0110 0 + 18404 MEMB 86 POPC H2R HAL2 0.900000E-01 1.00800 0 + 18405 MEMB 86 POPC H2S HAL2 0.900000E-01 1.00800 0 + 18406 MEMB 86 POPC C3 CTL2 0.800000E-01 12.0110 0 + 18407 MEMB 86 POPC HX HAL2 0.900000E-01 1.00800 0 + 18408 MEMB 86 POPC HY HAL2 0.900000E-01 1.00800 0 + 18409 MEMB 86 POPC O31 OSL -0.490000 15.9994 0 + 18410 MEMB 86 POPC C31 CL 0.900000 12.0110 0 + 18411 MEMB 86 POPC O32 OBL -0.630000 15.9994 0 + 18412 MEMB 86 POPC C32 CTL2 -0.220000 12.0110 0 + 18413 MEMB 86 POPC H2X HAL2 0.900000E-01 1.00800 0 + 18414 MEMB 86 POPC H2Y HAL2 0.900000E-01 1.00800 0 + 18415 MEMB 86 POPC C23 CTL2 -0.180000 12.0110 0 + 18416 MEMB 86 POPC H3R HAL2 0.900000E-01 1.00800 0 + 18417 MEMB 86 POPC H3S HAL2 0.900000E-01 1.00800 0 + 18418 MEMB 86 POPC C24 CTL2 -0.180000 12.0110 0 + 18419 MEMB 86 POPC H4R HAL2 0.900000E-01 1.00800 0 + 18420 MEMB 86 POPC H4S HAL2 0.900000E-01 1.00800 0 + 18421 MEMB 86 POPC C25 CTL2 -0.180000 12.0110 0 + 18422 MEMB 86 POPC H5R HAL2 0.900000E-01 1.00800 0 + 18423 MEMB 86 POPC H5S HAL2 0.900000E-01 1.00800 0 + 18424 MEMB 86 POPC C26 CTL2 -0.180000 12.0110 0 + 18425 MEMB 86 POPC H6R HAL2 0.900000E-01 1.00800 0 + 18426 MEMB 86 POPC H6S HAL2 0.900000E-01 1.00800 0 + 18427 MEMB 86 POPC C27 CTL2 -0.180000 12.0110 0 + 18428 MEMB 86 POPC H7R HAL2 0.900000E-01 1.00800 0 + 18429 MEMB 86 POPC H7S HAL2 0.900000E-01 1.00800 0 + 18430 MEMB 86 POPC C28 CTL2 -0.180000 12.0110 0 + 18431 MEMB 86 POPC H8R HAL2 0.900000E-01 1.00800 0 + 18432 MEMB 86 POPC H8S HAL2 0.900000E-01 1.00800 0 + 18433 MEMB 86 POPC C29 CEL1 -0.150000 12.0110 0 + 18434 MEMB 86 POPC H91 HEL1 0.150000 1.00800 0 + 18435 MEMB 86 POPC C210 CEL1 -0.150000 12.0110 0 + 18436 MEMB 86 POPC H101 HEL1 0.150000 1.00800 0 + 18437 MEMB 86 POPC C211 CTL2 -0.180000 12.0110 0 + 18438 MEMB 86 POPC H11R HAL2 0.900000E-01 1.00800 0 + 18439 MEMB 86 POPC H11S HAL2 0.900000E-01 1.00800 0 + 18440 MEMB 86 POPC C212 CTL2 -0.180000 12.0110 0 + 18441 MEMB 86 POPC H12R HAL2 0.900000E-01 1.00800 0 + 18442 MEMB 86 POPC H12S HAL2 0.900000E-01 1.00800 0 + 18443 MEMB 86 POPC C213 CTL2 -0.180000 12.0110 0 + 18444 MEMB 86 POPC H13R HAL2 0.900000E-01 1.00800 0 + 18445 MEMB 86 POPC H13S HAL2 0.900000E-01 1.00800 0 + 18446 MEMB 86 POPC C214 CTL2 -0.180000 12.0110 0 + 18447 MEMB 86 POPC H14R HAL2 0.900000E-01 1.00800 0 + 18448 MEMB 86 POPC H14S HAL2 0.900000E-01 1.00800 0 + 18449 MEMB 86 POPC C215 CTL2 -0.180000 12.0110 0 + 18450 MEMB 86 POPC H15R HAL2 0.900000E-01 1.00800 0 + 18451 MEMB 86 POPC H15S HAL2 0.900000E-01 1.00800 0 + 18452 MEMB 86 POPC C216 CTL2 -0.180000 12.0110 0 + 18453 MEMB 86 POPC H16R HAL2 0.900000E-01 1.00800 0 + 18454 MEMB 86 POPC H16S HAL2 0.900000E-01 1.00800 0 + 18455 MEMB 86 POPC C217 CTL2 -0.180000 12.0110 0 + 18456 MEMB 86 POPC H17R HAL2 0.900000E-01 1.00800 0 + 18457 MEMB 86 POPC H17S HAL2 0.900000E-01 1.00800 0 + 18458 MEMB 86 POPC C218 CTL3 -0.270000 12.0110 0 + 18459 MEMB 86 POPC H18R HAL3 0.900000E-01 1.00800 0 + 18460 MEMB 86 POPC H18S HAL3 0.900000E-01 1.00800 0 + 18461 MEMB 86 POPC H18T HAL3 0.900000E-01 1.00800 0 + 18462 MEMB 86 POPC C33 CTL2 -0.180000 12.0110 0 + 18463 MEMB 86 POPC H3X HAL2 0.900000E-01 1.00800 0 + 18464 MEMB 86 POPC H3Y HAL2 0.900000E-01 1.00800 0 + 18465 MEMB 86 POPC C34 CTL2 -0.180000 12.0110 0 + 18466 MEMB 86 POPC H4X HAL2 0.900000E-01 1.00800 0 + 18467 MEMB 86 POPC H4Y HAL2 0.900000E-01 1.00800 0 + 18468 MEMB 86 POPC C35 CTL2 -0.180000 12.0110 0 + 18469 MEMB 86 POPC H5X HAL2 0.900000E-01 1.00800 0 + 18470 MEMB 86 POPC H5Y HAL2 0.900000E-01 1.00800 0 + 18471 MEMB 86 POPC C36 CTL2 -0.180000 12.0110 0 + 18472 MEMB 86 POPC H6X HAL2 0.900000E-01 1.00800 0 + 18473 MEMB 86 POPC H6Y HAL2 0.900000E-01 1.00800 0 + 18474 MEMB 86 POPC C37 CTL2 -0.180000 12.0110 0 + 18475 MEMB 86 POPC H7X HAL2 0.900000E-01 1.00800 0 + 18476 MEMB 86 POPC H7Y HAL2 0.900000E-01 1.00800 0 + 18477 MEMB 86 POPC C38 CTL2 -0.180000 12.0110 0 + 18478 MEMB 86 POPC H8X HAL2 0.900000E-01 1.00800 0 + 18479 MEMB 86 POPC H8Y HAL2 0.900000E-01 1.00800 0 + 18480 MEMB 86 POPC C39 CTL2 -0.180000 12.0110 0 + 18481 MEMB 86 POPC H9X HAL2 0.900000E-01 1.00800 0 + 18482 MEMB 86 POPC H9Y HAL2 0.900000E-01 1.00800 0 + 18483 MEMB 86 POPC C310 CTL2 -0.180000 12.0110 0 + 18484 MEMB 86 POPC H10X HAL2 0.900000E-01 1.00800 0 + 18485 MEMB 86 POPC H10Y HAL2 0.900000E-01 1.00800 0 + 18486 MEMB 86 POPC C311 CTL2 -0.180000 12.0110 0 + 18487 MEMB 86 POPC H11X HAL2 0.900000E-01 1.00800 0 + 18488 MEMB 86 POPC H11Y HAL2 0.900000E-01 1.00800 0 + 18489 MEMB 86 POPC C312 CTL2 -0.180000 12.0110 0 + 18490 MEMB 86 POPC H12X HAL2 0.900000E-01 1.00800 0 + 18491 MEMB 86 POPC H12Y HAL2 0.900000E-01 1.00800 0 + 18492 MEMB 86 POPC C313 CTL2 -0.180000 12.0110 0 + 18493 MEMB 86 POPC H13X HAL2 0.900000E-01 1.00800 0 + 18494 MEMB 86 POPC H13Y HAL2 0.900000E-01 1.00800 0 + 18495 MEMB 86 POPC C314 CTL2 -0.180000 12.0110 0 + 18496 MEMB 86 POPC H14X HAL2 0.900000E-01 1.00800 0 + 18497 MEMB 86 POPC H14Y HAL2 0.900000E-01 1.00800 0 + 18498 MEMB 86 POPC C315 CTL2 -0.180000 12.0110 0 + 18499 MEMB 86 POPC H15X HAL2 0.900000E-01 1.00800 0 + 18500 MEMB 86 POPC H15Y HAL2 0.900000E-01 1.00800 0 + 18501 MEMB 86 POPC C316 CTL3 -0.270000 12.0110 0 + 18502 MEMB 86 POPC H16X HAL3 0.900000E-01 1.00800 0 + 18503 MEMB 86 POPC H16Y HAL3 0.900000E-01 1.00800 0 + 18504 MEMB 86 POPC H16Z HAL3 0.900000E-01 1.00800 0 + 18505 MEMB 87 POPC N NTL -0.600000 14.0070 0 + 18506 MEMB 87 POPC C12 CTL2 -0.100000 12.0110 0 + 18507 MEMB 87 POPC H12A HL 0.250000 1.00800 0 + 18508 MEMB 87 POPC H12B HL 0.250000 1.00800 0 + 18509 MEMB 87 POPC C13 CTL5 -0.350000 12.0110 0 + 18510 MEMB 87 POPC H13A HL 0.250000 1.00800 0 + 18511 MEMB 87 POPC H13B HL 0.250000 1.00800 0 + 18512 MEMB 87 POPC H13C HL 0.250000 1.00800 0 + 18513 MEMB 87 POPC C14 CTL5 -0.350000 12.0110 0 + 18514 MEMB 87 POPC H14A HL 0.250000 1.00800 0 + 18515 MEMB 87 POPC H14B HL 0.250000 1.00800 0 + 18516 MEMB 87 POPC H14C HL 0.250000 1.00800 0 + 18517 MEMB 87 POPC C15 CTL5 -0.350000 12.0110 0 + 18518 MEMB 87 POPC H15A HL 0.250000 1.00800 0 + 18519 MEMB 87 POPC H15B HL 0.250000 1.00800 0 + 18520 MEMB 87 POPC H15C HL 0.250000 1.00800 0 + 18521 MEMB 87 POPC C11 CTL2 -0.800000E-01 12.0110 0 + 18522 MEMB 87 POPC H11A HAL2 0.900000E-01 1.00800 0 + 18523 MEMB 87 POPC H11B HAL2 0.900000E-01 1.00800 0 + 18524 MEMB 87 POPC P PL 1.50000 30.9740 0 + 18525 MEMB 87 POPC O13 O2L -0.780000 15.9994 0 + 18526 MEMB 87 POPC O14 O2L -0.780000 15.9994 0 + 18527 MEMB 87 POPC O12 OSLP -0.570000 15.9994 0 + 18528 MEMB 87 POPC O11 OSLP -0.570000 15.9994 0 + 18529 MEMB 87 POPC C1 CTL2 -0.800000E-01 12.0110 0 + 18530 MEMB 87 POPC HA HAL2 0.900000E-01 1.00800 0 + 18531 MEMB 87 POPC HB HAL2 0.900000E-01 1.00800 0 + 18532 MEMB 87 POPC C2 CTL1 0.170000 12.0110 0 + 18533 MEMB 87 POPC HS HAL1 0.900000E-01 1.00800 0 + 18534 MEMB 87 POPC O21 OSL -0.490000 15.9994 0 + 18535 MEMB 87 POPC C21 CL 0.900000 12.0110 0 + 18536 MEMB 87 POPC O22 OBL -0.630000 15.9994 0 + 18537 MEMB 87 POPC C22 CTL2 -0.220000 12.0110 0 + 18538 MEMB 87 POPC H2R HAL2 0.900000E-01 1.00800 0 + 18539 MEMB 87 POPC H2S HAL2 0.900000E-01 1.00800 0 + 18540 MEMB 87 POPC C3 CTL2 0.800000E-01 12.0110 0 + 18541 MEMB 87 POPC HX HAL2 0.900000E-01 1.00800 0 + 18542 MEMB 87 POPC HY HAL2 0.900000E-01 1.00800 0 + 18543 MEMB 87 POPC O31 OSL -0.490000 15.9994 0 + 18544 MEMB 87 POPC C31 CL 0.900000 12.0110 0 + 18545 MEMB 87 POPC O32 OBL -0.630000 15.9994 0 + 18546 MEMB 87 POPC C32 CTL2 -0.220000 12.0110 0 + 18547 MEMB 87 POPC H2X HAL2 0.900000E-01 1.00800 0 + 18548 MEMB 87 POPC H2Y HAL2 0.900000E-01 1.00800 0 + 18549 MEMB 87 POPC C23 CTL2 -0.180000 12.0110 0 + 18550 MEMB 87 POPC H3R HAL2 0.900000E-01 1.00800 0 + 18551 MEMB 87 POPC H3S HAL2 0.900000E-01 1.00800 0 + 18552 MEMB 87 POPC C24 CTL2 -0.180000 12.0110 0 + 18553 MEMB 87 POPC H4R HAL2 0.900000E-01 1.00800 0 + 18554 MEMB 87 POPC H4S HAL2 0.900000E-01 1.00800 0 + 18555 MEMB 87 POPC C25 CTL2 -0.180000 12.0110 0 + 18556 MEMB 87 POPC H5R HAL2 0.900000E-01 1.00800 0 + 18557 MEMB 87 POPC H5S HAL2 0.900000E-01 1.00800 0 + 18558 MEMB 87 POPC C26 CTL2 -0.180000 12.0110 0 + 18559 MEMB 87 POPC H6R HAL2 0.900000E-01 1.00800 0 + 18560 MEMB 87 POPC H6S HAL2 0.900000E-01 1.00800 0 + 18561 MEMB 87 POPC C27 CTL2 -0.180000 12.0110 0 + 18562 MEMB 87 POPC H7R HAL2 0.900000E-01 1.00800 0 + 18563 MEMB 87 POPC H7S HAL2 0.900000E-01 1.00800 0 + 18564 MEMB 87 POPC C28 CTL2 -0.180000 12.0110 0 + 18565 MEMB 87 POPC H8R HAL2 0.900000E-01 1.00800 0 + 18566 MEMB 87 POPC H8S HAL2 0.900000E-01 1.00800 0 + 18567 MEMB 87 POPC C29 CEL1 -0.150000 12.0110 0 + 18568 MEMB 87 POPC H91 HEL1 0.150000 1.00800 0 + 18569 MEMB 87 POPC C210 CEL1 -0.150000 12.0110 0 + 18570 MEMB 87 POPC H101 HEL1 0.150000 1.00800 0 + 18571 MEMB 87 POPC C211 CTL2 -0.180000 12.0110 0 + 18572 MEMB 87 POPC H11R HAL2 0.900000E-01 1.00800 0 + 18573 MEMB 87 POPC H11S HAL2 0.900000E-01 1.00800 0 + 18574 MEMB 87 POPC C212 CTL2 -0.180000 12.0110 0 + 18575 MEMB 87 POPC H12R HAL2 0.900000E-01 1.00800 0 + 18576 MEMB 87 POPC H12S HAL2 0.900000E-01 1.00800 0 + 18577 MEMB 87 POPC C213 CTL2 -0.180000 12.0110 0 + 18578 MEMB 87 POPC H13R HAL2 0.900000E-01 1.00800 0 + 18579 MEMB 87 POPC H13S HAL2 0.900000E-01 1.00800 0 + 18580 MEMB 87 POPC C214 CTL2 -0.180000 12.0110 0 + 18581 MEMB 87 POPC H14R HAL2 0.900000E-01 1.00800 0 + 18582 MEMB 87 POPC H14S HAL2 0.900000E-01 1.00800 0 + 18583 MEMB 87 POPC C215 CTL2 -0.180000 12.0110 0 + 18584 MEMB 87 POPC H15R HAL2 0.900000E-01 1.00800 0 + 18585 MEMB 87 POPC H15S HAL2 0.900000E-01 1.00800 0 + 18586 MEMB 87 POPC C216 CTL2 -0.180000 12.0110 0 + 18587 MEMB 87 POPC H16R HAL2 0.900000E-01 1.00800 0 + 18588 MEMB 87 POPC H16S HAL2 0.900000E-01 1.00800 0 + 18589 MEMB 87 POPC C217 CTL2 -0.180000 12.0110 0 + 18590 MEMB 87 POPC H17R HAL2 0.900000E-01 1.00800 0 + 18591 MEMB 87 POPC H17S HAL2 0.900000E-01 1.00800 0 + 18592 MEMB 87 POPC C218 CTL3 -0.270000 12.0110 0 + 18593 MEMB 87 POPC H18R HAL3 0.900000E-01 1.00800 0 + 18594 MEMB 87 POPC H18S HAL3 0.900000E-01 1.00800 0 + 18595 MEMB 87 POPC H18T HAL3 0.900000E-01 1.00800 0 + 18596 MEMB 87 POPC C33 CTL2 -0.180000 12.0110 0 + 18597 MEMB 87 POPC H3X HAL2 0.900000E-01 1.00800 0 + 18598 MEMB 87 POPC H3Y HAL2 0.900000E-01 1.00800 0 + 18599 MEMB 87 POPC C34 CTL2 -0.180000 12.0110 0 + 18600 MEMB 87 POPC H4X HAL2 0.900000E-01 1.00800 0 + 18601 MEMB 87 POPC H4Y HAL2 0.900000E-01 1.00800 0 + 18602 MEMB 87 POPC C35 CTL2 -0.180000 12.0110 0 + 18603 MEMB 87 POPC H5X HAL2 0.900000E-01 1.00800 0 + 18604 MEMB 87 POPC H5Y HAL2 0.900000E-01 1.00800 0 + 18605 MEMB 87 POPC C36 CTL2 -0.180000 12.0110 0 + 18606 MEMB 87 POPC H6X HAL2 0.900000E-01 1.00800 0 + 18607 MEMB 87 POPC H6Y HAL2 0.900000E-01 1.00800 0 + 18608 MEMB 87 POPC C37 CTL2 -0.180000 12.0110 0 + 18609 MEMB 87 POPC H7X HAL2 0.900000E-01 1.00800 0 + 18610 MEMB 87 POPC H7Y HAL2 0.900000E-01 1.00800 0 + 18611 MEMB 87 POPC C38 CTL2 -0.180000 12.0110 0 + 18612 MEMB 87 POPC H8X HAL2 0.900000E-01 1.00800 0 + 18613 MEMB 87 POPC H8Y HAL2 0.900000E-01 1.00800 0 + 18614 MEMB 87 POPC C39 CTL2 -0.180000 12.0110 0 + 18615 MEMB 87 POPC H9X HAL2 0.900000E-01 1.00800 0 + 18616 MEMB 87 POPC H9Y HAL2 0.900000E-01 1.00800 0 + 18617 MEMB 87 POPC C310 CTL2 -0.180000 12.0110 0 + 18618 MEMB 87 POPC H10X HAL2 0.900000E-01 1.00800 0 + 18619 MEMB 87 POPC H10Y HAL2 0.900000E-01 1.00800 0 + 18620 MEMB 87 POPC C311 CTL2 -0.180000 12.0110 0 + 18621 MEMB 87 POPC H11X HAL2 0.900000E-01 1.00800 0 + 18622 MEMB 87 POPC H11Y HAL2 0.900000E-01 1.00800 0 + 18623 MEMB 87 POPC C312 CTL2 -0.180000 12.0110 0 + 18624 MEMB 87 POPC H12X HAL2 0.900000E-01 1.00800 0 + 18625 MEMB 87 POPC H12Y HAL2 0.900000E-01 1.00800 0 + 18626 MEMB 87 POPC C313 CTL2 -0.180000 12.0110 0 + 18627 MEMB 87 POPC H13X HAL2 0.900000E-01 1.00800 0 + 18628 MEMB 87 POPC H13Y HAL2 0.900000E-01 1.00800 0 + 18629 MEMB 87 POPC C314 CTL2 -0.180000 12.0110 0 + 18630 MEMB 87 POPC H14X HAL2 0.900000E-01 1.00800 0 + 18631 MEMB 87 POPC H14Y HAL2 0.900000E-01 1.00800 0 + 18632 MEMB 87 POPC C315 CTL2 -0.180000 12.0110 0 + 18633 MEMB 87 POPC H15X HAL2 0.900000E-01 1.00800 0 + 18634 MEMB 87 POPC H15Y HAL2 0.900000E-01 1.00800 0 + 18635 MEMB 87 POPC C316 CTL3 -0.270000 12.0110 0 + 18636 MEMB 87 POPC H16X HAL3 0.900000E-01 1.00800 0 + 18637 MEMB 87 POPC H16Y HAL3 0.900000E-01 1.00800 0 + 18638 MEMB 87 POPC H16Z HAL3 0.900000E-01 1.00800 0 + 18639 MEMB 88 POPC N NTL -0.600000 14.0070 0 + 18640 MEMB 88 POPC C12 CTL2 -0.100000 12.0110 0 + 18641 MEMB 88 POPC H12A HL 0.250000 1.00800 0 + 18642 MEMB 88 POPC H12B HL 0.250000 1.00800 0 + 18643 MEMB 88 POPC C13 CTL5 -0.350000 12.0110 0 + 18644 MEMB 88 POPC H13A HL 0.250000 1.00800 0 + 18645 MEMB 88 POPC H13B HL 0.250000 1.00800 0 + 18646 MEMB 88 POPC H13C HL 0.250000 1.00800 0 + 18647 MEMB 88 POPC C14 CTL5 -0.350000 12.0110 0 + 18648 MEMB 88 POPC H14A HL 0.250000 1.00800 0 + 18649 MEMB 88 POPC H14B HL 0.250000 1.00800 0 + 18650 MEMB 88 POPC H14C HL 0.250000 1.00800 0 + 18651 MEMB 88 POPC C15 CTL5 -0.350000 12.0110 0 + 18652 MEMB 88 POPC H15A HL 0.250000 1.00800 0 + 18653 MEMB 88 POPC H15B HL 0.250000 1.00800 0 + 18654 MEMB 88 POPC H15C HL 0.250000 1.00800 0 + 18655 MEMB 88 POPC C11 CTL2 -0.800000E-01 12.0110 0 + 18656 MEMB 88 POPC H11A HAL2 0.900000E-01 1.00800 0 + 18657 MEMB 88 POPC H11B HAL2 0.900000E-01 1.00800 0 + 18658 MEMB 88 POPC P PL 1.50000 30.9740 0 + 18659 MEMB 88 POPC O13 O2L -0.780000 15.9994 0 + 18660 MEMB 88 POPC O14 O2L -0.780000 15.9994 0 + 18661 MEMB 88 POPC O12 OSLP -0.570000 15.9994 0 + 18662 MEMB 88 POPC O11 OSLP -0.570000 15.9994 0 + 18663 MEMB 88 POPC C1 CTL2 -0.800000E-01 12.0110 0 + 18664 MEMB 88 POPC HA HAL2 0.900000E-01 1.00800 0 + 18665 MEMB 88 POPC HB HAL2 0.900000E-01 1.00800 0 + 18666 MEMB 88 POPC C2 CTL1 0.170000 12.0110 0 + 18667 MEMB 88 POPC HS HAL1 0.900000E-01 1.00800 0 + 18668 MEMB 88 POPC O21 OSL -0.490000 15.9994 0 + 18669 MEMB 88 POPC C21 CL 0.900000 12.0110 0 + 18670 MEMB 88 POPC O22 OBL -0.630000 15.9994 0 + 18671 MEMB 88 POPC C22 CTL2 -0.220000 12.0110 0 + 18672 MEMB 88 POPC H2R HAL2 0.900000E-01 1.00800 0 + 18673 MEMB 88 POPC H2S HAL2 0.900000E-01 1.00800 0 + 18674 MEMB 88 POPC C3 CTL2 0.800000E-01 12.0110 0 + 18675 MEMB 88 POPC HX HAL2 0.900000E-01 1.00800 0 + 18676 MEMB 88 POPC HY HAL2 0.900000E-01 1.00800 0 + 18677 MEMB 88 POPC O31 OSL -0.490000 15.9994 0 + 18678 MEMB 88 POPC C31 CL 0.900000 12.0110 0 + 18679 MEMB 88 POPC O32 OBL -0.630000 15.9994 0 + 18680 MEMB 88 POPC C32 CTL2 -0.220000 12.0110 0 + 18681 MEMB 88 POPC H2X HAL2 0.900000E-01 1.00800 0 + 18682 MEMB 88 POPC H2Y HAL2 0.900000E-01 1.00800 0 + 18683 MEMB 88 POPC C23 CTL2 -0.180000 12.0110 0 + 18684 MEMB 88 POPC H3R HAL2 0.900000E-01 1.00800 0 + 18685 MEMB 88 POPC H3S HAL2 0.900000E-01 1.00800 0 + 18686 MEMB 88 POPC C24 CTL2 -0.180000 12.0110 0 + 18687 MEMB 88 POPC H4R HAL2 0.900000E-01 1.00800 0 + 18688 MEMB 88 POPC H4S HAL2 0.900000E-01 1.00800 0 + 18689 MEMB 88 POPC C25 CTL2 -0.180000 12.0110 0 + 18690 MEMB 88 POPC H5R HAL2 0.900000E-01 1.00800 0 + 18691 MEMB 88 POPC H5S HAL2 0.900000E-01 1.00800 0 + 18692 MEMB 88 POPC C26 CTL2 -0.180000 12.0110 0 + 18693 MEMB 88 POPC H6R HAL2 0.900000E-01 1.00800 0 + 18694 MEMB 88 POPC H6S HAL2 0.900000E-01 1.00800 0 + 18695 MEMB 88 POPC C27 CTL2 -0.180000 12.0110 0 + 18696 MEMB 88 POPC H7R HAL2 0.900000E-01 1.00800 0 + 18697 MEMB 88 POPC H7S HAL2 0.900000E-01 1.00800 0 + 18698 MEMB 88 POPC C28 CTL2 -0.180000 12.0110 0 + 18699 MEMB 88 POPC H8R HAL2 0.900000E-01 1.00800 0 + 18700 MEMB 88 POPC H8S HAL2 0.900000E-01 1.00800 0 + 18701 MEMB 88 POPC C29 CEL1 -0.150000 12.0110 0 + 18702 MEMB 88 POPC H91 HEL1 0.150000 1.00800 0 + 18703 MEMB 88 POPC C210 CEL1 -0.150000 12.0110 0 + 18704 MEMB 88 POPC H101 HEL1 0.150000 1.00800 0 + 18705 MEMB 88 POPC C211 CTL2 -0.180000 12.0110 0 + 18706 MEMB 88 POPC H11R HAL2 0.900000E-01 1.00800 0 + 18707 MEMB 88 POPC H11S HAL2 0.900000E-01 1.00800 0 + 18708 MEMB 88 POPC C212 CTL2 -0.180000 12.0110 0 + 18709 MEMB 88 POPC H12R HAL2 0.900000E-01 1.00800 0 + 18710 MEMB 88 POPC H12S HAL2 0.900000E-01 1.00800 0 + 18711 MEMB 88 POPC C213 CTL2 -0.180000 12.0110 0 + 18712 MEMB 88 POPC H13R HAL2 0.900000E-01 1.00800 0 + 18713 MEMB 88 POPC H13S HAL2 0.900000E-01 1.00800 0 + 18714 MEMB 88 POPC C214 CTL2 -0.180000 12.0110 0 + 18715 MEMB 88 POPC H14R HAL2 0.900000E-01 1.00800 0 + 18716 MEMB 88 POPC H14S HAL2 0.900000E-01 1.00800 0 + 18717 MEMB 88 POPC C215 CTL2 -0.180000 12.0110 0 + 18718 MEMB 88 POPC H15R HAL2 0.900000E-01 1.00800 0 + 18719 MEMB 88 POPC H15S HAL2 0.900000E-01 1.00800 0 + 18720 MEMB 88 POPC C216 CTL2 -0.180000 12.0110 0 + 18721 MEMB 88 POPC H16R HAL2 0.900000E-01 1.00800 0 + 18722 MEMB 88 POPC H16S HAL2 0.900000E-01 1.00800 0 + 18723 MEMB 88 POPC C217 CTL2 -0.180000 12.0110 0 + 18724 MEMB 88 POPC H17R HAL2 0.900000E-01 1.00800 0 + 18725 MEMB 88 POPC H17S HAL2 0.900000E-01 1.00800 0 + 18726 MEMB 88 POPC C218 CTL3 -0.270000 12.0110 0 + 18727 MEMB 88 POPC H18R HAL3 0.900000E-01 1.00800 0 + 18728 MEMB 88 POPC H18S HAL3 0.900000E-01 1.00800 0 + 18729 MEMB 88 POPC H18T HAL3 0.900000E-01 1.00800 0 + 18730 MEMB 88 POPC C33 CTL2 -0.180000 12.0110 0 + 18731 MEMB 88 POPC H3X HAL2 0.900000E-01 1.00800 0 + 18732 MEMB 88 POPC H3Y HAL2 0.900000E-01 1.00800 0 + 18733 MEMB 88 POPC C34 CTL2 -0.180000 12.0110 0 + 18734 MEMB 88 POPC H4X HAL2 0.900000E-01 1.00800 0 + 18735 MEMB 88 POPC H4Y HAL2 0.900000E-01 1.00800 0 + 18736 MEMB 88 POPC C35 CTL2 -0.180000 12.0110 0 + 18737 MEMB 88 POPC H5X HAL2 0.900000E-01 1.00800 0 + 18738 MEMB 88 POPC H5Y HAL2 0.900000E-01 1.00800 0 + 18739 MEMB 88 POPC C36 CTL2 -0.180000 12.0110 0 + 18740 MEMB 88 POPC H6X HAL2 0.900000E-01 1.00800 0 + 18741 MEMB 88 POPC H6Y HAL2 0.900000E-01 1.00800 0 + 18742 MEMB 88 POPC C37 CTL2 -0.180000 12.0110 0 + 18743 MEMB 88 POPC H7X HAL2 0.900000E-01 1.00800 0 + 18744 MEMB 88 POPC H7Y HAL2 0.900000E-01 1.00800 0 + 18745 MEMB 88 POPC C38 CTL2 -0.180000 12.0110 0 + 18746 MEMB 88 POPC H8X HAL2 0.900000E-01 1.00800 0 + 18747 MEMB 88 POPC H8Y HAL2 0.900000E-01 1.00800 0 + 18748 MEMB 88 POPC C39 CTL2 -0.180000 12.0110 0 + 18749 MEMB 88 POPC H9X HAL2 0.900000E-01 1.00800 0 + 18750 MEMB 88 POPC H9Y HAL2 0.900000E-01 1.00800 0 + 18751 MEMB 88 POPC C310 CTL2 -0.180000 12.0110 0 + 18752 MEMB 88 POPC H10X HAL2 0.900000E-01 1.00800 0 + 18753 MEMB 88 POPC H10Y HAL2 0.900000E-01 1.00800 0 + 18754 MEMB 88 POPC C311 CTL2 -0.180000 12.0110 0 + 18755 MEMB 88 POPC H11X HAL2 0.900000E-01 1.00800 0 + 18756 MEMB 88 POPC H11Y HAL2 0.900000E-01 1.00800 0 + 18757 MEMB 88 POPC C312 CTL2 -0.180000 12.0110 0 + 18758 MEMB 88 POPC H12X HAL2 0.900000E-01 1.00800 0 + 18759 MEMB 88 POPC H12Y HAL2 0.900000E-01 1.00800 0 + 18760 MEMB 88 POPC C313 CTL2 -0.180000 12.0110 0 + 18761 MEMB 88 POPC H13X HAL2 0.900000E-01 1.00800 0 + 18762 MEMB 88 POPC H13Y HAL2 0.900000E-01 1.00800 0 + 18763 MEMB 88 POPC C314 CTL2 -0.180000 12.0110 0 + 18764 MEMB 88 POPC H14X HAL2 0.900000E-01 1.00800 0 + 18765 MEMB 88 POPC H14Y HAL2 0.900000E-01 1.00800 0 + 18766 MEMB 88 POPC C315 CTL2 -0.180000 12.0110 0 + 18767 MEMB 88 POPC H15X HAL2 0.900000E-01 1.00800 0 + 18768 MEMB 88 POPC H15Y HAL2 0.900000E-01 1.00800 0 + 18769 MEMB 88 POPC C316 CTL3 -0.270000 12.0110 0 + 18770 MEMB 88 POPC H16X HAL3 0.900000E-01 1.00800 0 + 18771 MEMB 88 POPC H16Y HAL3 0.900000E-01 1.00800 0 + 18772 MEMB 88 POPC H16Z HAL3 0.900000E-01 1.00800 0 + 18773 MEMB 89 POPC N NTL -0.600000 14.0070 0 + 18774 MEMB 89 POPC C12 CTL2 -0.100000 12.0110 0 + 18775 MEMB 89 POPC H12A HL 0.250000 1.00800 0 + 18776 MEMB 89 POPC H12B HL 0.250000 1.00800 0 + 18777 MEMB 89 POPC C13 CTL5 -0.350000 12.0110 0 + 18778 MEMB 89 POPC H13A HL 0.250000 1.00800 0 + 18779 MEMB 89 POPC H13B HL 0.250000 1.00800 0 + 18780 MEMB 89 POPC H13C HL 0.250000 1.00800 0 + 18781 MEMB 89 POPC C14 CTL5 -0.350000 12.0110 0 + 18782 MEMB 89 POPC H14A HL 0.250000 1.00800 0 + 18783 MEMB 89 POPC H14B HL 0.250000 1.00800 0 + 18784 MEMB 89 POPC H14C HL 0.250000 1.00800 0 + 18785 MEMB 89 POPC C15 CTL5 -0.350000 12.0110 0 + 18786 MEMB 89 POPC H15A HL 0.250000 1.00800 0 + 18787 MEMB 89 POPC H15B HL 0.250000 1.00800 0 + 18788 MEMB 89 POPC H15C HL 0.250000 1.00800 0 + 18789 MEMB 89 POPC C11 CTL2 -0.800000E-01 12.0110 0 + 18790 MEMB 89 POPC H11A HAL2 0.900000E-01 1.00800 0 + 18791 MEMB 89 POPC H11B HAL2 0.900000E-01 1.00800 0 + 18792 MEMB 89 POPC P PL 1.50000 30.9740 0 + 18793 MEMB 89 POPC O13 O2L -0.780000 15.9994 0 + 18794 MEMB 89 POPC O14 O2L -0.780000 15.9994 0 + 18795 MEMB 89 POPC O12 OSLP -0.570000 15.9994 0 + 18796 MEMB 89 POPC O11 OSLP -0.570000 15.9994 0 + 18797 MEMB 89 POPC C1 CTL2 -0.800000E-01 12.0110 0 + 18798 MEMB 89 POPC HA HAL2 0.900000E-01 1.00800 0 + 18799 MEMB 89 POPC HB HAL2 0.900000E-01 1.00800 0 + 18800 MEMB 89 POPC C2 CTL1 0.170000 12.0110 0 + 18801 MEMB 89 POPC HS HAL1 0.900000E-01 1.00800 0 + 18802 MEMB 89 POPC O21 OSL -0.490000 15.9994 0 + 18803 MEMB 89 POPC C21 CL 0.900000 12.0110 0 + 18804 MEMB 89 POPC O22 OBL -0.630000 15.9994 0 + 18805 MEMB 89 POPC C22 CTL2 -0.220000 12.0110 0 + 18806 MEMB 89 POPC H2R HAL2 0.900000E-01 1.00800 0 + 18807 MEMB 89 POPC H2S HAL2 0.900000E-01 1.00800 0 + 18808 MEMB 89 POPC C3 CTL2 0.800000E-01 12.0110 0 + 18809 MEMB 89 POPC HX HAL2 0.900000E-01 1.00800 0 + 18810 MEMB 89 POPC HY HAL2 0.900000E-01 1.00800 0 + 18811 MEMB 89 POPC O31 OSL -0.490000 15.9994 0 + 18812 MEMB 89 POPC C31 CL 0.900000 12.0110 0 + 18813 MEMB 89 POPC O32 OBL -0.630000 15.9994 0 + 18814 MEMB 89 POPC C32 CTL2 -0.220000 12.0110 0 + 18815 MEMB 89 POPC H2X HAL2 0.900000E-01 1.00800 0 + 18816 MEMB 89 POPC H2Y HAL2 0.900000E-01 1.00800 0 + 18817 MEMB 89 POPC C23 CTL2 -0.180000 12.0110 0 + 18818 MEMB 89 POPC H3R HAL2 0.900000E-01 1.00800 0 + 18819 MEMB 89 POPC H3S HAL2 0.900000E-01 1.00800 0 + 18820 MEMB 89 POPC C24 CTL2 -0.180000 12.0110 0 + 18821 MEMB 89 POPC H4R HAL2 0.900000E-01 1.00800 0 + 18822 MEMB 89 POPC H4S HAL2 0.900000E-01 1.00800 0 + 18823 MEMB 89 POPC C25 CTL2 -0.180000 12.0110 0 + 18824 MEMB 89 POPC H5R HAL2 0.900000E-01 1.00800 0 + 18825 MEMB 89 POPC H5S HAL2 0.900000E-01 1.00800 0 + 18826 MEMB 89 POPC C26 CTL2 -0.180000 12.0110 0 + 18827 MEMB 89 POPC H6R HAL2 0.900000E-01 1.00800 0 + 18828 MEMB 89 POPC H6S HAL2 0.900000E-01 1.00800 0 + 18829 MEMB 89 POPC C27 CTL2 -0.180000 12.0110 0 + 18830 MEMB 89 POPC H7R HAL2 0.900000E-01 1.00800 0 + 18831 MEMB 89 POPC H7S HAL2 0.900000E-01 1.00800 0 + 18832 MEMB 89 POPC C28 CTL2 -0.180000 12.0110 0 + 18833 MEMB 89 POPC H8R HAL2 0.900000E-01 1.00800 0 + 18834 MEMB 89 POPC H8S HAL2 0.900000E-01 1.00800 0 + 18835 MEMB 89 POPC C29 CEL1 -0.150000 12.0110 0 + 18836 MEMB 89 POPC H91 HEL1 0.150000 1.00800 0 + 18837 MEMB 89 POPC C210 CEL1 -0.150000 12.0110 0 + 18838 MEMB 89 POPC H101 HEL1 0.150000 1.00800 0 + 18839 MEMB 89 POPC C211 CTL2 -0.180000 12.0110 0 + 18840 MEMB 89 POPC H11R HAL2 0.900000E-01 1.00800 0 + 18841 MEMB 89 POPC H11S HAL2 0.900000E-01 1.00800 0 + 18842 MEMB 89 POPC C212 CTL2 -0.180000 12.0110 0 + 18843 MEMB 89 POPC H12R HAL2 0.900000E-01 1.00800 0 + 18844 MEMB 89 POPC H12S HAL2 0.900000E-01 1.00800 0 + 18845 MEMB 89 POPC C213 CTL2 -0.180000 12.0110 0 + 18846 MEMB 89 POPC H13R HAL2 0.900000E-01 1.00800 0 + 18847 MEMB 89 POPC H13S HAL2 0.900000E-01 1.00800 0 + 18848 MEMB 89 POPC C214 CTL2 -0.180000 12.0110 0 + 18849 MEMB 89 POPC H14R HAL2 0.900000E-01 1.00800 0 + 18850 MEMB 89 POPC H14S HAL2 0.900000E-01 1.00800 0 + 18851 MEMB 89 POPC C215 CTL2 -0.180000 12.0110 0 + 18852 MEMB 89 POPC H15R HAL2 0.900000E-01 1.00800 0 + 18853 MEMB 89 POPC H15S HAL2 0.900000E-01 1.00800 0 + 18854 MEMB 89 POPC C216 CTL2 -0.180000 12.0110 0 + 18855 MEMB 89 POPC H16R HAL2 0.900000E-01 1.00800 0 + 18856 MEMB 89 POPC H16S HAL2 0.900000E-01 1.00800 0 + 18857 MEMB 89 POPC C217 CTL2 -0.180000 12.0110 0 + 18858 MEMB 89 POPC H17R HAL2 0.900000E-01 1.00800 0 + 18859 MEMB 89 POPC H17S HAL2 0.900000E-01 1.00800 0 + 18860 MEMB 89 POPC C218 CTL3 -0.270000 12.0110 0 + 18861 MEMB 89 POPC H18R HAL3 0.900000E-01 1.00800 0 + 18862 MEMB 89 POPC H18S HAL3 0.900000E-01 1.00800 0 + 18863 MEMB 89 POPC H18T HAL3 0.900000E-01 1.00800 0 + 18864 MEMB 89 POPC C33 CTL2 -0.180000 12.0110 0 + 18865 MEMB 89 POPC H3X HAL2 0.900000E-01 1.00800 0 + 18866 MEMB 89 POPC H3Y HAL2 0.900000E-01 1.00800 0 + 18867 MEMB 89 POPC C34 CTL2 -0.180000 12.0110 0 + 18868 MEMB 89 POPC H4X HAL2 0.900000E-01 1.00800 0 + 18869 MEMB 89 POPC H4Y HAL2 0.900000E-01 1.00800 0 + 18870 MEMB 89 POPC C35 CTL2 -0.180000 12.0110 0 + 18871 MEMB 89 POPC H5X HAL2 0.900000E-01 1.00800 0 + 18872 MEMB 89 POPC H5Y HAL2 0.900000E-01 1.00800 0 + 18873 MEMB 89 POPC C36 CTL2 -0.180000 12.0110 0 + 18874 MEMB 89 POPC H6X HAL2 0.900000E-01 1.00800 0 + 18875 MEMB 89 POPC H6Y HAL2 0.900000E-01 1.00800 0 + 18876 MEMB 89 POPC C37 CTL2 -0.180000 12.0110 0 + 18877 MEMB 89 POPC H7X HAL2 0.900000E-01 1.00800 0 + 18878 MEMB 89 POPC H7Y HAL2 0.900000E-01 1.00800 0 + 18879 MEMB 89 POPC C38 CTL2 -0.180000 12.0110 0 + 18880 MEMB 89 POPC H8X HAL2 0.900000E-01 1.00800 0 + 18881 MEMB 89 POPC H8Y HAL2 0.900000E-01 1.00800 0 + 18882 MEMB 89 POPC C39 CTL2 -0.180000 12.0110 0 + 18883 MEMB 89 POPC H9X HAL2 0.900000E-01 1.00800 0 + 18884 MEMB 89 POPC H9Y HAL2 0.900000E-01 1.00800 0 + 18885 MEMB 89 POPC C310 CTL2 -0.180000 12.0110 0 + 18886 MEMB 89 POPC H10X HAL2 0.900000E-01 1.00800 0 + 18887 MEMB 89 POPC H10Y HAL2 0.900000E-01 1.00800 0 + 18888 MEMB 89 POPC C311 CTL2 -0.180000 12.0110 0 + 18889 MEMB 89 POPC H11X HAL2 0.900000E-01 1.00800 0 + 18890 MEMB 89 POPC H11Y HAL2 0.900000E-01 1.00800 0 + 18891 MEMB 89 POPC C312 CTL2 -0.180000 12.0110 0 + 18892 MEMB 89 POPC H12X HAL2 0.900000E-01 1.00800 0 + 18893 MEMB 89 POPC H12Y HAL2 0.900000E-01 1.00800 0 + 18894 MEMB 89 POPC C313 CTL2 -0.180000 12.0110 0 + 18895 MEMB 89 POPC H13X HAL2 0.900000E-01 1.00800 0 + 18896 MEMB 89 POPC H13Y HAL2 0.900000E-01 1.00800 0 + 18897 MEMB 89 POPC C314 CTL2 -0.180000 12.0110 0 + 18898 MEMB 89 POPC H14X HAL2 0.900000E-01 1.00800 0 + 18899 MEMB 89 POPC H14Y HAL2 0.900000E-01 1.00800 0 + 18900 MEMB 89 POPC C315 CTL2 -0.180000 12.0110 0 + 18901 MEMB 89 POPC H15X HAL2 0.900000E-01 1.00800 0 + 18902 MEMB 89 POPC H15Y HAL2 0.900000E-01 1.00800 0 + 18903 MEMB 89 POPC C316 CTL3 -0.270000 12.0110 0 + 18904 MEMB 89 POPC H16X HAL3 0.900000E-01 1.00800 0 + 18905 MEMB 89 POPC H16Y HAL3 0.900000E-01 1.00800 0 + 18906 MEMB 89 POPC H16Z HAL3 0.900000E-01 1.00800 0 + 18907 MEMB 90 POPC N NTL -0.600000 14.0070 0 + 18908 MEMB 90 POPC C12 CTL2 -0.100000 12.0110 0 + 18909 MEMB 90 POPC H12A HL 0.250000 1.00800 0 + 18910 MEMB 90 POPC H12B HL 0.250000 1.00800 0 + 18911 MEMB 90 POPC C13 CTL5 -0.350000 12.0110 0 + 18912 MEMB 90 POPC H13A HL 0.250000 1.00800 0 + 18913 MEMB 90 POPC H13B HL 0.250000 1.00800 0 + 18914 MEMB 90 POPC H13C HL 0.250000 1.00800 0 + 18915 MEMB 90 POPC C14 CTL5 -0.350000 12.0110 0 + 18916 MEMB 90 POPC H14A HL 0.250000 1.00800 0 + 18917 MEMB 90 POPC H14B HL 0.250000 1.00800 0 + 18918 MEMB 90 POPC H14C HL 0.250000 1.00800 0 + 18919 MEMB 90 POPC C15 CTL5 -0.350000 12.0110 0 + 18920 MEMB 90 POPC H15A HL 0.250000 1.00800 0 + 18921 MEMB 90 POPC H15B HL 0.250000 1.00800 0 + 18922 MEMB 90 POPC H15C HL 0.250000 1.00800 0 + 18923 MEMB 90 POPC C11 CTL2 -0.800000E-01 12.0110 0 + 18924 MEMB 90 POPC H11A HAL2 0.900000E-01 1.00800 0 + 18925 MEMB 90 POPC H11B HAL2 0.900000E-01 1.00800 0 + 18926 MEMB 90 POPC P PL 1.50000 30.9740 0 + 18927 MEMB 90 POPC O13 O2L -0.780000 15.9994 0 + 18928 MEMB 90 POPC O14 O2L -0.780000 15.9994 0 + 18929 MEMB 90 POPC O12 OSLP -0.570000 15.9994 0 + 18930 MEMB 90 POPC O11 OSLP -0.570000 15.9994 0 + 18931 MEMB 90 POPC C1 CTL2 -0.800000E-01 12.0110 0 + 18932 MEMB 90 POPC HA HAL2 0.900000E-01 1.00800 0 + 18933 MEMB 90 POPC HB HAL2 0.900000E-01 1.00800 0 + 18934 MEMB 90 POPC C2 CTL1 0.170000 12.0110 0 + 18935 MEMB 90 POPC HS HAL1 0.900000E-01 1.00800 0 + 18936 MEMB 90 POPC O21 OSL -0.490000 15.9994 0 + 18937 MEMB 90 POPC C21 CL 0.900000 12.0110 0 + 18938 MEMB 90 POPC O22 OBL -0.630000 15.9994 0 + 18939 MEMB 90 POPC C22 CTL2 -0.220000 12.0110 0 + 18940 MEMB 90 POPC H2R HAL2 0.900000E-01 1.00800 0 + 18941 MEMB 90 POPC H2S HAL2 0.900000E-01 1.00800 0 + 18942 MEMB 90 POPC C3 CTL2 0.800000E-01 12.0110 0 + 18943 MEMB 90 POPC HX HAL2 0.900000E-01 1.00800 0 + 18944 MEMB 90 POPC HY HAL2 0.900000E-01 1.00800 0 + 18945 MEMB 90 POPC O31 OSL -0.490000 15.9994 0 + 18946 MEMB 90 POPC C31 CL 0.900000 12.0110 0 + 18947 MEMB 90 POPC O32 OBL -0.630000 15.9994 0 + 18948 MEMB 90 POPC C32 CTL2 -0.220000 12.0110 0 + 18949 MEMB 90 POPC H2X HAL2 0.900000E-01 1.00800 0 + 18950 MEMB 90 POPC H2Y HAL2 0.900000E-01 1.00800 0 + 18951 MEMB 90 POPC C23 CTL2 -0.180000 12.0110 0 + 18952 MEMB 90 POPC H3R HAL2 0.900000E-01 1.00800 0 + 18953 MEMB 90 POPC H3S HAL2 0.900000E-01 1.00800 0 + 18954 MEMB 90 POPC C24 CTL2 -0.180000 12.0110 0 + 18955 MEMB 90 POPC H4R HAL2 0.900000E-01 1.00800 0 + 18956 MEMB 90 POPC H4S HAL2 0.900000E-01 1.00800 0 + 18957 MEMB 90 POPC C25 CTL2 -0.180000 12.0110 0 + 18958 MEMB 90 POPC H5R HAL2 0.900000E-01 1.00800 0 + 18959 MEMB 90 POPC H5S HAL2 0.900000E-01 1.00800 0 + 18960 MEMB 90 POPC C26 CTL2 -0.180000 12.0110 0 + 18961 MEMB 90 POPC H6R HAL2 0.900000E-01 1.00800 0 + 18962 MEMB 90 POPC H6S HAL2 0.900000E-01 1.00800 0 + 18963 MEMB 90 POPC C27 CTL2 -0.180000 12.0110 0 + 18964 MEMB 90 POPC H7R HAL2 0.900000E-01 1.00800 0 + 18965 MEMB 90 POPC H7S HAL2 0.900000E-01 1.00800 0 + 18966 MEMB 90 POPC C28 CTL2 -0.180000 12.0110 0 + 18967 MEMB 90 POPC H8R HAL2 0.900000E-01 1.00800 0 + 18968 MEMB 90 POPC H8S HAL2 0.900000E-01 1.00800 0 + 18969 MEMB 90 POPC C29 CEL1 -0.150000 12.0110 0 + 18970 MEMB 90 POPC H91 HEL1 0.150000 1.00800 0 + 18971 MEMB 90 POPC C210 CEL1 -0.150000 12.0110 0 + 18972 MEMB 90 POPC H101 HEL1 0.150000 1.00800 0 + 18973 MEMB 90 POPC C211 CTL2 -0.180000 12.0110 0 + 18974 MEMB 90 POPC H11R HAL2 0.900000E-01 1.00800 0 + 18975 MEMB 90 POPC H11S HAL2 0.900000E-01 1.00800 0 + 18976 MEMB 90 POPC C212 CTL2 -0.180000 12.0110 0 + 18977 MEMB 90 POPC H12R HAL2 0.900000E-01 1.00800 0 + 18978 MEMB 90 POPC H12S HAL2 0.900000E-01 1.00800 0 + 18979 MEMB 90 POPC C213 CTL2 -0.180000 12.0110 0 + 18980 MEMB 90 POPC H13R HAL2 0.900000E-01 1.00800 0 + 18981 MEMB 90 POPC H13S HAL2 0.900000E-01 1.00800 0 + 18982 MEMB 90 POPC C214 CTL2 -0.180000 12.0110 0 + 18983 MEMB 90 POPC H14R HAL2 0.900000E-01 1.00800 0 + 18984 MEMB 90 POPC H14S HAL2 0.900000E-01 1.00800 0 + 18985 MEMB 90 POPC C215 CTL2 -0.180000 12.0110 0 + 18986 MEMB 90 POPC H15R HAL2 0.900000E-01 1.00800 0 + 18987 MEMB 90 POPC H15S HAL2 0.900000E-01 1.00800 0 + 18988 MEMB 90 POPC C216 CTL2 -0.180000 12.0110 0 + 18989 MEMB 90 POPC H16R HAL2 0.900000E-01 1.00800 0 + 18990 MEMB 90 POPC H16S HAL2 0.900000E-01 1.00800 0 + 18991 MEMB 90 POPC C217 CTL2 -0.180000 12.0110 0 + 18992 MEMB 90 POPC H17R HAL2 0.900000E-01 1.00800 0 + 18993 MEMB 90 POPC H17S HAL2 0.900000E-01 1.00800 0 + 18994 MEMB 90 POPC C218 CTL3 -0.270000 12.0110 0 + 18995 MEMB 90 POPC H18R HAL3 0.900000E-01 1.00800 0 + 18996 MEMB 90 POPC H18S HAL3 0.900000E-01 1.00800 0 + 18997 MEMB 90 POPC H18T HAL3 0.900000E-01 1.00800 0 + 18998 MEMB 90 POPC C33 CTL2 -0.180000 12.0110 0 + 18999 MEMB 90 POPC H3X HAL2 0.900000E-01 1.00800 0 + 19000 MEMB 90 POPC H3Y HAL2 0.900000E-01 1.00800 0 + 19001 MEMB 90 POPC C34 CTL2 -0.180000 12.0110 0 + 19002 MEMB 90 POPC H4X HAL2 0.900000E-01 1.00800 0 + 19003 MEMB 90 POPC H4Y HAL2 0.900000E-01 1.00800 0 + 19004 MEMB 90 POPC C35 CTL2 -0.180000 12.0110 0 + 19005 MEMB 90 POPC H5X HAL2 0.900000E-01 1.00800 0 + 19006 MEMB 90 POPC H5Y HAL2 0.900000E-01 1.00800 0 + 19007 MEMB 90 POPC C36 CTL2 -0.180000 12.0110 0 + 19008 MEMB 90 POPC H6X HAL2 0.900000E-01 1.00800 0 + 19009 MEMB 90 POPC H6Y HAL2 0.900000E-01 1.00800 0 + 19010 MEMB 90 POPC C37 CTL2 -0.180000 12.0110 0 + 19011 MEMB 90 POPC H7X HAL2 0.900000E-01 1.00800 0 + 19012 MEMB 90 POPC H7Y HAL2 0.900000E-01 1.00800 0 + 19013 MEMB 90 POPC C38 CTL2 -0.180000 12.0110 0 + 19014 MEMB 90 POPC H8X HAL2 0.900000E-01 1.00800 0 + 19015 MEMB 90 POPC H8Y HAL2 0.900000E-01 1.00800 0 + 19016 MEMB 90 POPC C39 CTL2 -0.180000 12.0110 0 + 19017 MEMB 90 POPC H9X HAL2 0.900000E-01 1.00800 0 + 19018 MEMB 90 POPC H9Y HAL2 0.900000E-01 1.00800 0 + 19019 MEMB 90 POPC C310 CTL2 -0.180000 12.0110 0 + 19020 MEMB 90 POPC H10X HAL2 0.900000E-01 1.00800 0 + 19021 MEMB 90 POPC H10Y HAL2 0.900000E-01 1.00800 0 + 19022 MEMB 90 POPC C311 CTL2 -0.180000 12.0110 0 + 19023 MEMB 90 POPC H11X HAL2 0.900000E-01 1.00800 0 + 19024 MEMB 90 POPC H11Y HAL2 0.900000E-01 1.00800 0 + 19025 MEMB 90 POPC C312 CTL2 -0.180000 12.0110 0 + 19026 MEMB 90 POPC H12X HAL2 0.900000E-01 1.00800 0 + 19027 MEMB 90 POPC H12Y HAL2 0.900000E-01 1.00800 0 + 19028 MEMB 90 POPC C313 CTL2 -0.180000 12.0110 0 + 19029 MEMB 90 POPC H13X HAL2 0.900000E-01 1.00800 0 + 19030 MEMB 90 POPC H13Y HAL2 0.900000E-01 1.00800 0 + 19031 MEMB 90 POPC C314 CTL2 -0.180000 12.0110 0 + 19032 MEMB 90 POPC H14X HAL2 0.900000E-01 1.00800 0 + 19033 MEMB 90 POPC H14Y HAL2 0.900000E-01 1.00800 0 + 19034 MEMB 90 POPC C315 CTL2 -0.180000 12.0110 0 + 19035 MEMB 90 POPC H15X HAL2 0.900000E-01 1.00800 0 + 19036 MEMB 90 POPC H15Y HAL2 0.900000E-01 1.00800 0 + 19037 MEMB 90 POPC C316 CTL3 -0.270000 12.0110 0 + 19038 MEMB 90 POPC H16X HAL3 0.900000E-01 1.00800 0 + 19039 MEMB 90 POPC H16Y HAL3 0.900000E-01 1.00800 0 + 19040 MEMB 90 POPC H16Z HAL3 0.900000E-01 1.00800 0 + 19041 MEMB 91 POPC N NTL -0.600000 14.0070 0 + 19042 MEMB 91 POPC C12 CTL2 -0.100000 12.0110 0 + 19043 MEMB 91 POPC H12A HL 0.250000 1.00800 0 + 19044 MEMB 91 POPC H12B HL 0.250000 1.00800 0 + 19045 MEMB 91 POPC C13 CTL5 -0.350000 12.0110 0 + 19046 MEMB 91 POPC H13A HL 0.250000 1.00800 0 + 19047 MEMB 91 POPC H13B HL 0.250000 1.00800 0 + 19048 MEMB 91 POPC H13C HL 0.250000 1.00800 0 + 19049 MEMB 91 POPC C14 CTL5 -0.350000 12.0110 0 + 19050 MEMB 91 POPC H14A HL 0.250000 1.00800 0 + 19051 MEMB 91 POPC H14B HL 0.250000 1.00800 0 + 19052 MEMB 91 POPC H14C HL 0.250000 1.00800 0 + 19053 MEMB 91 POPC C15 CTL5 -0.350000 12.0110 0 + 19054 MEMB 91 POPC H15A HL 0.250000 1.00800 0 + 19055 MEMB 91 POPC H15B HL 0.250000 1.00800 0 + 19056 MEMB 91 POPC H15C HL 0.250000 1.00800 0 + 19057 MEMB 91 POPC C11 CTL2 -0.800000E-01 12.0110 0 + 19058 MEMB 91 POPC H11A HAL2 0.900000E-01 1.00800 0 + 19059 MEMB 91 POPC H11B HAL2 0.900000E-01 1.00800 0 + 19060 MEMB 91 POPC P PL 1.50000 30.9740 0 + 19061 MEMB 91 POPC O13 O2L -0.780000 15.9994 0 + 19062 MEMB 91 POPC O14 O2L -0.780000 15.9994 0 + 19063 MEMB 91 POPC O12 OSLP -0.570000 15.9994 0 + 19064 MEMB 91 POPC O11 OSLP -0.570000 15.9994 0 + 19065 MEMB 91 POPC C1 CTL2 -0.800000E-01 12.0110 0 + 19066 MEMB 91 POPC HA HAL2 0.900000E-01 1.00800 0 + 19067 MEMB 91 POPC HB HAL2 0.900000E-01 1.00800 0 + 19068 MEMB 91 POPC C2 CTL1 0.170000 12.0110 0 + 19069 MEMB 91 POPC HS HAL1 0.900000E-01 1.00800 0 + 19070 MEMB 91 POPC O21 OSL -0.490000 15.9994 0 + 19071 MEMB 91 POPC C21 CL 0.900000 12.0110 0 + 19072 MEMB 91 POPC O22 OBL -0.630000 15.9994 0 + 19073 MEMB 91 POPC C22 CTL2 -0.220000 12.0110 0 + 19074 MEMB 91 POPC H2R HAL2 0.900000E-01 1.00800 0 + 19075 MEMB 91 POPC H2S HAL2 0.900000E-01 1.00800 0 + 19076 MEMB 91 POPC C3 CTL2 0.800000E-01 12.0110 0 + 19077 MEMB 91 POPC HX HAL2 0.900000E-01 1.00800 0 + 19078 MEMB 91 POPC HY HAL2 0.900000E-01 1.00800 0 + 19079 MEMB 91 POPC O31 OSL -0.490000 15.9994 0 + 19080 MEMB 91 POPC C31 CL 0.900000 12.0110 0 + 19081 MEMB 91 POPC O32 OBL -0.630000 15.9994 0 + 19082 MEMB 91 POPC C32 CTL2 -0.220000 12.0110 0 + 19083 MEMB 91 POPC H2X HAL2 0.900000E-01 1.00800 0 + 19084 MEMB 91 POPC H2Y HAL2 0.900000E-01 1.00800 0 + 19085 MEMB 91 POPC C23 CTL2 -0.180000 12.0110 0 + 19086 MEMB 91 POPC H3R HAL2 0.900000E-01 1.00800 0 + 19087 MEMB 91 POPC H3S HAL2 0.900000E-01 1.00800 0 + 19088 MEMB 91 POPC C24 CTL2 -0.180000 12.0110 0 + 19089 MEMB 91 POPC H4R HAL2 0.900000E-01 1.00800 0 + 19090 MEMB 91 POPC H4S HAL2 0.900000E-01 1.00800 0 + 19091 MEMB 91 POPC C25 CTL2 -0.180000 12.0110 0 + 19092 MEMB 91 POPC H5R HAL2 0.900000E-01 1.00800 0 + 19093 MEMB 91 POPC H5S HAL2 0.900000E-01 1.00800 0 + 19094 MEMB 91 POPC C26 CTL2 -0.180000 12.0110 0 + 19095 MEMB 91 POPC H6R HAL2 0.900000E-01 1.00800 0 + 19096 MEMB 91 POPC H6S HAL2 0.900000E-01 1.00800 0 + 19097 MEMB 91 POPC C27 CTL2 -0.180000 12.0110 0 + 19098 MEMB 91 POPC H7R HAL2 0.900000E-01 1.00800 0 + 19099 MEMB 91 POPC H7S HAL2 0.900000E-01 1.00800 0 + 19100 MEMB 91 POPC C28 CTL2 -0.180000 12.0110 0 + 19101 MEMB 91 POPC H8R HAL2 0.900000E-01 1.00800 0 + 19102 MEMB 91 POPC H8S HAL2 0.900000E-01 1.00800 0 + 19103 MEMB 91 POPC C29 CEL1 -0.150000 12.0110 0 + 19104 MEMB 91 POPC H91 HEL1 0.150000 1.00800 0 + 19105 MEMB 91 POPC C210 CEL1 -0.150000 12.0110 0 + 19106 MEMB 91 POPC H101 HEL1 0.150000 1.00800 0 + 19107 MEMB 91 POPC C211 CTL2 -0.180000 12.0110 0 + 19108 MEMB 91 POPC H11R HAL2 0.900000E-01 1.00800 0 + 19109 MEMB 91 POPC H11S HAL2 0.900000E-01 1.00800 0 + 19110 MEMB 91 POPC C212 CTL2 -0.180000 12.0110 0 + 19111 MEMB 91 POPC H12R HAL2 0.900000E-01 1.00800 0 + 19112 MEMB 91 POPC H12S HAL2 0.900000E-01 1.00800 0 + 19113 MEMB 91 POPC C213 CTL2 -0.180000 12.0110 0 + 19114 MEMB 91 POPC H13R HAL2 0.900000E-01 1.00800 0 + 19115 MEMB 91 POPC H13S HAL2 0.900000E-01 1.00800 0 + 19116 MEMB 91 POPC C214 CTL2 -0.180000 12.0110 0 + 19117 MEMB 91 POPC H14R HAL2 0.900000E-01 1.00800 0 + 19118 MEMB 91 POPC H14S HAL2 0.900000E-01 1.00800 0 + 19119 MEMB 91 POPC C215 CTL2 -0.180000 12.0110 0 + 19120 MEMB 91 POPC H15R HAL2 0.900000E-01 1.00800 0 + 19121 MEMB 91 POPC H15S HAL2 0.900000E-01 1.00800 0 + 19122 MEMB 91 POPC C216 CTL2 -0.180000 12.0110 0 + 19123 MEMB 91 POPC H16R HAL2 0.900000E-01 1.00800 0 + 19124 MEMB 91 POPC H16S HAL2 0.900000E-01 1.00800 0 + 19125 MEMB 91 POPC C217 CTL2 -0.180000 12.0110 0 + 19126 MEMB 91 POPC H17R HAL2 0.900000E-01 1.00800 0 + 19127 MEMB 91 POPC H17S HAL2 0.900000E-01 1.00800 0 + 19128 MEMB 91 POPC C218 CTL3 -0.270000 12.0110 0 + 19129 MEMB 91 POPC H18R HAL3 0.900000E-01 1.00800 0 + 19130 MEMB 91 POPC H18S HAL3 0.900000E-01 1.00800 0 + 19131 MEMB 91 POPC H18T HAL3 0.900000E-01 1.00800 0 + 19132 MEMB 91 POPC C33 CTL2 -0.180000 12.0110 0 + 19133 MEMB 91 POPC H3X HAL2 0.900000E-01 1.00800 0 + 19134 MEMB 91 POPC H3Y HAL2 0.900000E-01 1.00800 0 + 19135 MEMB 91 POPC C34 CTL2 -0.180000 12.0110 0 + 19136 MEMB 91 POPC H4X HAL2 0.900000E-01 1.00800 0 + 19137 MEMB 91 POPC H4Y HAL2 0.900000E-01 1.00800 0 + 19138 MEMB 91 POPC C35 CTL2 -0.180000 12.0110 0 + 19139 MEMB 91 POPC H5X HAL2 0.900000E-01 1.00800 0 + 19140 MEMB 91 POPC H5Y HAL2 0.900000E-01 1.00800 0 + 19141 MEMB 91 POPC C36 CTL2 -0.180000 12.0110 0 + 19142 MEMB 91 POPC H6X HAL2 0.900000E-01 1.00800 0 + 19143 MEMB 91 POPC H6Y HAL2 0.900000E-01 1.00800 0 + 19144 MEMB 91 POPC C37 CTL2 -0.180000 12.0110 0 + 19145 MEMB 91 POPC H7X HAL2 0.900000E-01 1.00800 0 + 19146 MEMB 91 POPC H7Y HAL2 0.900000E-01 1.00800 0 + 19147 MEMB 91 POPC C38 CTL2 -0.180000 12.0110 0 + 19148 MEMB 91 POPC H8X HAL2 0.900000E-01 1.00800 0 + 19149 MEMB 91 POPC H8Y HAL2 0.900000E-01 1.00800 0 + 19150 MEMB 91 POPC C39 CTL2 -0.180000 12.0110 0 + 19151 MEMB 91 POPC H9X HAL2 0.900000E-01 1.00800 0 + 19152 MEMB 91 POPC H9Y HAL2 0.900000E-01 1.00800 0 + 19153 MEMB 91 POPC C310 CTL2 -0.180000 12.0110 0 + 19154 MEMB 91 POPC H10X HAL2 0.900000E-01 1.00800 0 + 19155 MEMB 91 POPC H10Y HAL2 0.900000E-01 1.00800 0 + 19156 MEMB 91 POPC C311 CTL2 -0.180000 12.0110 0 + 19157 MEMB 91 POPC H11X HAL2 0.900000E-01 1.00800 0 + 19158 MEMB 91 POPC H11Y HAL2 0.900000E-01 1.00800 0 + 19159 MEMB 91 POPC C312 CTL2 -0.180000 12.0110 0 + 19160 MEMB 91 POPC H12X HAL2 0.900000E-01 1.00800 0 + 19161 MEMB 91 POPC H12Y HAL2 0.900000E-01 1.00800 0 + 19162 MEMB 91 POPC C313 CTL2 -0.180000 12.0110 0 + 19163 MEMB 91 POPC H13X HAL2 0.900000E-01 1.00800 0 + 19164 MEMB 91 POPC H13Y HAL2 0.900000E-01 1.00800 0 + 19165 MEMB 91 POPC C314 CTL2 -0.180000 12.0110 0 + 19166 MEMB 91 POPC H14X HAL2 0.900000E-01 1.00800 0 + 19167 MEMB 91 POPC H14Y HAL2 0.900000E-01 1.00800 0 + 19168 MEMB 91 POPC C315 CTL2 -0.180000 12.0110 0 + 19169 MEMB 91 POPC H15X HAL2 0.900000E-01 1.00800 0 + 19170 MEMB 91 POPC H15Y HAL2 0.900000E-01 1.00800 0 + 19171 MEMB 91 POPC C316 CTL3 -0.270000 12.0110 0 + 19172 MEMB 91 POPC H16X HAL3 0.900000E-01 1.00800 0 + 19173 MEMB 91 POPC H16Y HAL3 0.900000E-01 1.00800 0 + 19174 MEMB 91 POPC H16Z HAL3 0.900000E-01 1.00800 0 + 19175 MEMB 92 POPC N NTL -0.600000 14.0070 0 + 19176 MEMB 92 POPC C12 CTL2 -0.100000 12.0110 0 + 19177 MEMB 92 POPC H12A HL 0.250000 1.00800 0 + 19178 MEMB 92 POPC H12B HL 0.250000 1.00800 0 + 19179 MEMB 92 POPC C13 CTL5 -0.350000 12.0110 0 + 19180 MEMB 92 POPC H13A HL 0.250000 1.00800 0 + 19181 MEMB 92 POPC H13B HL 0.250000 1.00800 0 + 19182 MEMB 92 POPC H13C HL 0.250000 1.00800 0 + 19183 MEMB 92 POPC C14 CTL5 -0.350000 12.0110 0 + 19184 MEMB 92 POPC H14A HL 0.250000 1.00800 0 + 19185 MEMB 92 POPC H14B HL 0.250000 1.00800 0 + 19186 MEMB 92 POPC H14C HL 0.250000 1.00800 0 + 19187 MEMB 92 POPC C15 CTL5 -0.350000 12.0110 0 + 19188 MEMB 92 POPC H15A HL 0.250000 1.00800 0 + 19189 MEMB 92 POPC H15B HL 0.250000 1.00800 0 + 19190 MEMB 92 POPC H15C HL 0.250000 1.00800 0 + 19191 MEMB 92 POPC C11 CTL2 -0.800000E-01 12.0110 0 + 19192 MEMB 92 POPC H11A HAL2 0.900000E-01 1.00800 0 + 19193 MEMB 92 POPC H11B HAL2 0.900000E-01 1.00800 0 + 19194 MEMB 92 POPC P PL 1.50000 30.9740 0 + 19195 MEMB 92 POPC O13 O2L -0.780000 15.9994 0 + 19196 MEMB 92 POPC O14 O2L -0.780000 15.9994 0 + 19197 MEMB 92 POPC O12 OSLP -0.570000 15.9994 0 + 19198 MEMB 92 POPC O11 OSLP -0.570000 15.9994 0 + 19199 MEMB 92 POPC C1 CTL2 -0.800000E-01 12.0110 0 + 19200 MEMB 92 POPC HA HAL2 0.900000E-01 1.00800 0 + 19201 MEMB 92 POPC HB HAL2 0.900000E-01 1.00800 0 + 19202 MEMB 92 POPC C2 CTL1 0.170000 12.0110 0 + 19203 MEMB 92 POPC HS HAL1 0.900000E-01 1.00800 0 + 19204 MEMB 92 POPC O21 OSL -0.490000 15.9994 0 + 19205 MEMB 92 POPC C21 CL 0.900000 12.0110 0 + 19206 MEMB 92 POPC O22 OBL -0.630000 15.9994 0 + 19207 MEMB 92 POPC C22 CTL2 -0.220000 12.0110 0 + 19208 MEMB 92 POPC H2R HAL2 0.900000E-01 1.00800 0 + 19209 MEMB 92 POPC H2S HAL2 0.900000E-01 1.00800 0 + 19210 MEMB 92 POPC C3 CTL2 0.800000E-01 12.0110 0 + 19211 MEMB 92 POPC HX HAL2 0.900000E-01 1.00800 0 + 19212 MEMB 92 POPC HY HAL2 0.900000E-01 1.00800 0 + 19213 MEMB 92 POPC O31 OSL -0.490000 15.9994 0 + 19214 MEMB 92 POPC C31 CL 0.900000 12.0110 0 + 19215 MEMB 92 POPC O32 OBL -0.630000 15.9994 0 + 19216 MEMB 92 POPC C32 CTL2 -0.220000 12.0110 0 + 19217 MEMB 92 POPC H2X HAL2 0.900000E-01 1.00800 0 + 19218 MEMB 92 POPC H2Y HAL2 0.900000E-01 1.00800 0 + 19219 MEMB 92 POPC C23 CTL2 -0.180000 12.0110 0 + 19220 MEMB 92 POPC H3R HAL2 0.900000E-01 1.00800 0 + 19221 MEMB 92 POPC H3S HAL2 0.900000E-01 1.00800 0 + 19222 MEMB 92 POPC C24 CTL2 -0.180000 12.0110 0 + 19223 MEMB 92 POPC H4R HAL2 0.900000E-01 1.00800 0 + 19224 MEMB 92 POPC H4S HAL2 0.900000E-01 1.00800 0 + 19225 MEMB 92 POPC C25 CTL2 -0.180000 12.0110 0 + 19226 MEMB 92 POPC H5R HAL2 0.900000E-01 1.00800 0 + 19227 MEMB 92 POPC H5S HAL2 0.900000E-01 1.00800 0 + 19228 MEMB 92 POPC C26 CTL2 -0.180000 12.0110 0 + 19229 MEMB 92 POPC H6R HAL2 0.900000E-01 1.00800 0 + 19230 MEMB 92 POPC H6S HAL2 0.900000E-01 1.00800 0 + 19231 MEMB 92 POPC C27 CTL2 -0.180000 12.0110 0 + 19232 MEMB 92 POPC H7R HAL2 0.900000E-01 1.00800 0 + 19233 MEMB 92 POPC H7S HAL2 0.900000E-01 1.00800 0 + 19234 MEMB 92 POPC C28 CTL2 -0.180000 12.0110 0 + 19235 MEMB 92 POPC H8R HAL2 0.900000E-01 1.00800 0 + 19236 MEMB 92 POPC H8S HAL2 0.900000E-01 1.00800 0 + 19237 MEMB 92 POPC C29 CEL1 -0.150000 12.0110 0 + 19238 MEMB 92 POPC H91 HEL1 0.150000 1.00800 0 + 19239 MEMB 92 POPC C210 CEL1 -0.150000 12.0110 0 + 19240 MEMB 92 POPC H101 HEL1 0.150000 1.00800 0 + 19241 MEMB 92 POPC C211 CTL2 -0.180000 12.0110 0 + 19242 MEMB 92 POPC H11R HAL2 0.900000E-01 1.00800 0 + 19243 MEMB 92 POPC H11S HAL2 0.900000E-01 1.00800 0 + 19244 MEMB 92 POPC C212 CTL2 -0.180000 12.0110 0 + 19245 MEMB 92 POPC H12R HAL2 0.900000E-01 1.00800 0 + 19246 MEMB 92 POPC H12S HAL2 0.900000E-01 1.00800 0 + 19247 MEMB 92 POPC C213 CTL2 -0.180000 12.0110 0 + 19248 MEMB 92 POPC H13R HAL2 0.900000E-01 1.00800 0 + 19249 MEMB 92 POPC H13S HAL2 0.900000E-01 1.00800 0 + 19250 MEMB 92 POPC C214 CTL2 -0.180000 12.0110 0 + 19251 MEMB 92 POPC H14R HAL2 0.900000E-01 1.00800 0 + 19252 MEMB 92 POPC H14S HAL2 0.900000E-01 1.00800 0 + 19253 MEMB 92 POPC C215 CTL2 -0.180000 12.0110 0 + 19254 MEMB 92 POPC H15R HAL2 0.900000E-01 1.00800 0 + 19255 MEMB 92 POPC H15S HAL2 0.900000E-01 1.00800 0 + 19256 MEMB 92 POPC C216 CTL2 -0.180000 12.0110 0 + 19257 MEMB 92 POPC H16R HAL2 0.900000E-01 1.00800 0 + 19258 MEMB 92 POPC H16S HAL2 0.900000E-01 1.00800 0 + 19259 MEMB 92 POPC C217 CTL2 -0.180000 12.0110 0 + 19260 MEMB 92 POPC H17R HAL2 0.900000E-01 1.00800 0 + 19261 MEMB 92 POPC H17S HAL2 0.900000E-01 1.00800 0 + 19262 MEMB 92 POPC C218 CTL3 -0.270000 12.0110 0 + 19263 MEMB 92 POPC H18R HAL3 0.900000E-01 1.00800 0 + 19264 MEMB 92 POPC H18S HAL3 0.900000E-01 1.00800 0 + 19265 MEMB 92 POPC H18T HAL3 0.900000E-01 1.00800 0 + 19266 MEMB 92 POPC C33 CTL2 -0.180000 12.0110 0 + 19267 MEMB 92 POPC H3X HAL2 0.900000E-01 1.00800 0 + 19268 MEMB 92 POPC H3Y HAL2 0.900000E-01 1.00800 0 + 19269 MEMB 92 POPC C34 CTL2 -0.180000 12.0110 0 + 19270 MEMB 92 POPC H4X HAL2 0.900000E-01 1.00800 0 + 19271 MEMB 92 POPC H4Y HAL2 0.900000E-01 1.00800 0 + 19272 MEMB 92 POPC C35 CTL2 -0.180000 12.0110 0 + 19273 MEMB 92 POPC H5X HAL2 0.900000E-01 1.00800 0 + 19274 MEMB 92 POPC H5Y HAL2 0.900000E-01 1.00800 0 + 19275 MEMB 92 POPC C36 CTL2 -0.180000 12.0110 0 + 19276 MEMB 92 POPC H6X HAL2 0.900000E-01 1.00800 0 + 19277 MEMB 92 POPC H6Y HAL2 0.900000E-01 1.00800 0 + 19278 MEMB 92 POPC C37 CTL2 -0.180000 12.0110 0 + 19279 MEMB 92 POPC H7X HAL2 0.900000E-01 1.00800 0 + 19280 MEMB 92 POPC H7Y HAL2 0.900000E-01 1.00800 0 + 19281 MEMB 92 POPC C38 CTL2 -0.180000 12.0110 0 + 19282 MEMB 92 POPC H8X HAL2 0.900000E-01 1.00800 0 + 19283 MEMB 92 POPC H8Y HAL2 0.900000E-01 1.00800 0 + 19284 MEMB 92 POPC C39 CTL2 -0.180000 12.0110 0 + 19285 MEMB 92 POPC H9X HAL2 0.900000E-01 1.00800 0 + 19286 MEMB 92 POPC H9Y HAL2 0.900000E-01 1.00800 0 + 19287 MEMB 92 POPC C310 CTL2 -0.180000 12.0110 0 + 19288 MEMB 92 POPC H10X HAL2 0.900000E-01 1.00800 0 + 19289 MEMB 92 POPC H10Y HAL2 0.900000E-01 1.00800 0 + 19290 MEMB 92 POPC C311 CTL2 -0.180000 12.0110 0 + 19291 MEMB 92 POPC H11X HAL2 0.900000E-01 1.00800 0 + 19292 MEMB 92 POPC H11Y HAL2 0.900000E-01 1.00800 0 + 19293 MEMB 92 POPC C312 CTL2 -0.180000 12.0110 0 + 19294 MEMB 92 POPC H12X HAL2 0.900000E-01 1.00800 0 + 19295 MEMB 92 POPC H12Y HAL2 0.900000E-01 1.00800 0 + 19296 MEMB 92 POPC C313 CTL2 -0.180000 12.0110 0 + 19297 MEMB 92 POPC H13X HAL2 0.900000E-01 1.00800 0 + 19298 MEMB 92 POPC H13Y HAL2 0.900000E-01 1.00800 0 + 19299 MEMB 92 POPC C314 CTL2 -0.180000 12.0110 0 + 19300 MEMB 92 POPC H14X HAL2 0.900000E-01 1.00800 0 + 19301 MEMB 92 POPC H14Y HAL2 0.900000E-01 1.00800 0 + 19302 MEMB 92 POPC C315 CTL2 -0.180000 12.0110 0 + 19303 MEMB 92 POPC H15X HAL2 0.900000E-01 1.00800 0 + 19304 MEMB 92 POPC H15Y HAL2 0.900000E-01 1.00800 0 + 19305 MEMB 92 POPC C316 CTL3 -0.270000 12.0110 0 + 19306 MEMB 92 POPC H16X HAL3 0.900000E-01 1.00800 0 + 19307 MEMB 92 POPC H16Y HAL3 0.900000E-01 1.00800 0 + 19308 MEMB 92 POPC H16Z HAL3 0.900000E-01 1.00800 0 + 19309 MEMB 93 POPC N NTL -0.600000 14.0070 0 + 19310 MEMB 93 POPC C12 CTL2 -0.100000 12.0110 0 + 19311 MEMB 93 POPC H12A HL 0.250000 1.00800 0 + 19312 MEMB 93 POPC H12B HL 0.250000 1.00800 0 + 19313 MEMB 93 POPC C13 CTL5 -0.350000 12.0110 0 + 19314 MEMB 93 POPC H13A HL 0.250000 1.00800 0 + 19315 MEMB 93 POPC H13B HL 0.250000 1.00800 0 + 19316 MEMB 93 POPC H13C HL 0.250000 1.00800 0 + 19317 MEMB 93 POPC C14 CTL5 -0.350000 12.0110 0 + 19318 MEMB 93 POPC H14A HL 0.250000 1.00800 0 + 19319 MEMB 93 POPC H14B HL 0.250000 1.00800 0 + 19320 MEMB 93 POPC H14C HL 0.250000 1.00800 0 + 19321 MEMB 93 POPC C15 CTL5 -0.350000 12.0110 0 + 19322 MEMB 93 POPC H15A HL 0.250000 1.00800 0 + 19323 MEMB 93 POPC H15B HL 0.250000 1.00800 0 + 19324 MEMB 93 POPC H15C HL 0.250000 1.00800 0 + 19325 MEMB 93 POPC C11 CTL2 -0.800000E-01 12.0110 0 + 19326 MEMB 93 POPC H11A HAL2 0.900000E-01 1.00800 0 + 19327 MEMB 93 POPC H11B HAL2 0.900000E-01 1.00800 0 + 19328 MEMB 93 POPC P PL 1.50000 30.9740 0 + 19329 MEMB 93 POPC O13 O2L -0.780000 15.9994 0 + 19330 MEMB 93 POPC O14 O2L -0.780000 15.9994 0 + 19331 MEMB 93 POPC O12 OSLP -0.570000 15.9994 0 + 19332 MEMB 93 POPC O11 OSLP -0.570000 15.9994 0 + 19333 MEMB 93 POPC C1 CTL2 -0.800000E-01 12.0110 0 + 19334 MEMB 93 POPC HA HAL2 0.900000E-01 1.00800 0 + 19335 MEMB 93 POPC HB HAL2 0.900000E-01 1.00800 0 + 19336 MEMB 93 POPC C2 CTL1 0.170000 12.0110 0 + 19337 MEMB 93 POPC HS HAL1 0.900000E-01 1.00800 0 + 19338 MEMB 93 POPC O21 OSL -0.490000 15.9994 0 + 19339 MEMB 93 POPC C21 CL 0.900000 12.0110 0 + 19340 MEMB 93 POPC O22 OBL -0.630000 15.9994 0 + 19341 MEMB 93 POPC C22 CTL2 -0.220000 12.0110 0 + 19342 MEMB 93 POPC H2R HAL2 0.900000E-01 1.00800 0 + 19343 MEMB 93 POPC H2S HAL2 0.900000E-01 1.00800 0 + 19344 MEMB 93 POPC C3 CTL2 0.800000E-01 12.0110 0 + 19345 MEMB 93 POPC HX HAL2 0.900000E-01 1.00800 0 + 19346 MEMB 93 POPC HY HAL2 0.900000E-01 1.00800 0 + 19347 MEMB 93 POPC O31 OSL -0.490000 15.9994 0 + 19348 MEMB 93 POPC C31 CL 0.900000 12.0110 0 + 19349 MEMB 93 POPC O32 OBL -0.630000 15.9994 0 + 19350 MEMB 93 POPC C32 CTL2 -0.220000 12.0110 0 + 19351 MEMB 93 POPC H2X HAL2 0.900000E-01 1.00800 0 + 19352 MEMB 93 POPC H2Y HAL2 0.900000E-01 1.00800 0 + 19353 MEMB 93 POPC C23 CTL2 -0.180000 12.0110 0 + 19354 MEMB 93 POPC H3R HAL2 0.900000E-01 1.00800 0 + 19355 MEMB 93 POPC H3S HAL2 0.900000E-01 1.00800 0 + 19356 MEMB 93 POPC C24 CTL2 -0.180000 12.0110 0 + 19357 MEMB 93 POPC H4R HAL2 0.900000E-01 1.00800 0 + 19358 MEMB 93 POPC H4S HAL2 0.900000E-01 1.00800 0 + 19359 MEMB 93 POPC C25 CTL2 -0.180000 12.0110 0 + 19360 MEMB 93 POPC H5R HAL2 0.900000E-01 1.00800 0 + 19361 MEMB 93 POPC H5S HAL2 0.900000E-01 1.00800 0 + 19362 MEMB 93 POPC C26 CTL2 -0.180000 12.0110 0 + 19363 MEMB 93 POPC H6R HAL2 0.900000E-01 1.00800 0 + 19364 MEMB 93 POPC H6S HAL2 0.900000E-01 1.00800 0 + 19365 MEMB 93 POPC C27 CTL2 -0.180000 12.0110 0 + 19366 MEMB 93 POPC H7R HAL2 0.900000E-01 1.00800 0 + 19367 MEMB 93 POPC H7S HAL2 0.900000E-01 1.00800 0 + 19368 MEMB 93 POPC C28 CTL2 -0.180000 12.0110 0 + 19369 MEMB 93 POPC H8R HAL2 0.900000E-01 1.00800 0 + 19370 MEMB 93 POPC H8S HAL2 0.900000E-01 1.00800 0 + 19371 MEMB 93 POPC C29 CEL1 -0.150000 12.0110 0 + 19372 MEMB 93 POPC H91 HEL1 0.150000 1.00800 0 + 19373 MEMB 93 POPC C210 CEL1 -0.150000 12.0110 0 + 19374 MEMB 93 POPC H101 HEL1 0.150000 1.00800 0 + 19375 MEMB 93 POPC C211 CTL2 -0.180000 12.0110 0 + 19376 MEMB 93 POPC H11R HAL2 0.900000E-01 1.00800 0 + 19377 MEMB 93 POPC H11S HAL2 0.900000E-01 1.00800 0 + 19378 MEMB 93 POPC C212 CTL2 -0.180000 12.0110 0 + 19379 MEMB 93 POPC H12R HAL2 0.900000E-01 1.00800 0 + 19380 MEMB 93 POPC H12S HAL2 0.900000E-01 1.00800 0 + 19381 MEMB 93 POPC C213 CTL2 -0.180000 12.0110 0 + 19382 MEMB 93 POPC H13R HAL2 0.900000E-01 1.00800 0 + 19383 MEMB 93 POPC H13S HAL2 0.900000E-01 1.00800 0 + 19384 MEMB 93 POPC C214 CTL2 -0.180000 12.0110 0 + 19385 MEMB 93 POPC H14R HAL2 0.900000E-01 1.00800 0 + 19386 MEMB 93 POPC H14S HAL2 0.900000E-01 1.00800 0 + 19387 MEMB 93 POPC C215 CTL2 -0.180000 12.0110 0 + 19388 MEMB 93 POPC H15R HAL2 0.900000E-01 1.00800 0 + 19389 MEMB 93 POPC H15S HAL2 0.900000E-01 1.00800 0 + 19390 MEMB 93 POPC C216 CTL2 -0.180000 12.0110 0 + 19391 MEMB 93 POPC H16R HAL2 0.900000E-01 1.00800 0 + 19392 MEMB 93 POPC H16S HAL2 0.900000E-01 1.00800 0 + 19393 MEMB 93 POPC C217 CTL2 -0.180000 12.0110 0 + 19394 MEMB 93 POPC H17R HAL2 0.900000E-01 1.00800 0 + 19395 MEMB 93 POPC H17S HAL2 0.900000E-01 1.00800 0 + 19396 MEMB 93 POPC C218 CTL3 -0.270000 12.0110 0 + 19397 MEMB 93 POPC H18R HAL3 0.900000E-01 1.00800 0 + 19398 MEMB 93 POPC H18S HAL3 0.900000E-01 1.00800 0 + 19399 MEMB 93 POPC H18T HAL3 0.900000E-01 1.00800 0 + 19400 MEMB 93 POPC C33 CTL2 -0.180000 12.0110 0 + 19401 MEMB 93 POPC H3X HAL2 0.900000E-01 1.00800 0 + 19402 MEMB 93 POPC H3Y HAL2 0.900000E-01 1.00800 0 + 19403 MEMB 93 POPC C34 CTL2 -0.180000 12.0110 0 + 19404 MEMB 93 POPC H4X HAL2 0.900000E-01 1.00800 0 + 19405 MEMB 93 POPC H4Y HAL2 0.900000E-01 1.00800 0 + 19406 MEMB 93 POPC C35 CTL2 -0.180000 12.0110 0 + 19407 MEMB 93 POPC H5X HAL2 0.900000E-01 1.00800 0 + 19408 MEMB 93 POPC H5Y HAL2 0.900000E-01 1.00800 0 + 19409 MEMB 93 POPC C36 CTL2 -0.180000 12.0110 0 + 19410 MEMB 93 POPC H6X HAL2 0.900000E-01 1.00800 0 + 19411 MEMB 93 POPC H6Y HAL2 0.900000E-01 1.00800 0 + 19412 MEMB 93 POPC C37 CTL2 -0.180000 12.0110 0 + 19413 MEMB 93 POPC H7X HAL2 0.900000E-01 1.00800 0 + 19414 MEMB 93 POPC H7Y HAL2 0.900000E-01 1.00800 0 + 19415 MEMB 93 POPC C38 CTL2 -0.180000 12.0110 0 + 19416 MEMB 93 POPC H8X HAL2 0.900000E-01 1.00800 0 + 19417 MEMB 93 POPC H8Y HAL2 0.900000E-01 1.00800 0 + 19418 MEMB 93 POPC C39 CTL2 -0.180000 12.0110 0 + 19419 MEMB 93 POPC H9X HAL2 0.900000E-01 1.00800 0 + 19420 MEMB 93 POPC H9Y HAL2 0.900000E-01 1.00800 0 + 19421 MEMB 93 POPC C310 CTL2 -0.180000 12.0110 0 + 19422 MEMB 93 POPC H10X HAL2 0.900000E-01 1.00800 0 + 19423 MEMB 93 POPC H10Y HAL2 0.900000E-01 1.00800 0 + 19424 MEMB 93 POPC C311 CTL2 -0.180000 12.0110 0 + 19425 MEMB 93 POPC H11X HAL2 0.900000E-01 1.00800 0 + 19426 MEMB 93 POPC H11Y HAL2 0.900000E-01 1.00800 0 + 19427 MEMB 93 POPC C312 CTL2 -0.180000 12.0110 0 + 19428 MEMB 93 POPC H12X HAL2 0.900000E-01 1.00800 0 + 19429 MEMB 93 POPC H12Y HAL2 0.900000E-01 1.00800 0 + 19430 MEMB 93 POPC C313 CTL2 -0.180000 12.0110 0 + 19431 MEMB 93 POPC H13X HAL2 0.900000E-01 1.00800 0 + 19432 MEMB 93 POPC H13Y HAL2 0.900000E-01 1.00800 0 + 19433 MEMB 93 POPC C314 CTL2 -0.180000 12.0110 0 + 19434 MEMB 93 POPC H14X HAL2 0.900000E-01 1.00800 0 + 19435 MEMB 93 POPC H14Y HAL2 0.900000E-01 1.00800 0 + 19436 MEMB 93 POPC C315 CTL2 -0.180000 12.0110 0 + 19437 MEMB 93 POPC H15X HAL2 0.900000E-01 1.00800 0 + 19438 MEMB 93 POPC H15Y HAL2 0.900000E-01 1.00800 0 + 19439 MEMB 93 POPC C316 CTL3 -0.270000 12.0110 0 + 19440 MEMB 93 POPC H16X HAL3 0.900000E-01 1.00800 0 + 19441 MEMB 93 POPC H16Y HAL3 0.900000E-01 1.00800 0 + 19442 MEMB 93 POPC H16Z HAL3 0.900000E-01 1.00800 0 + 19443 MEMB 94 POPC N NTL -0.600000 14.0070 0 + 19444 MEMB 94 POPC C12 CTL2 -0.100000 12.0110 0 + 19445 MEMB 94 POPC H12A HL 0.250000 1.00800 0 + 19446 MEMB 94 POPC H12B HL 0.250000 1.00800 0 + 19447 MEMB 94 POPC C13 CTL5 -0.350000 12.0110 0 + 19448 MEMB 94 POPC H13A HL 0.250000 1.00800 0 + 19449 MEMB 94 POPC H13B HL 0.250000 1.00800 0 + 19450 MEMB 94 POPC H13C HL 0.250000 1.00800 0 + 19451 MEMB 94 POPC C14 CTL5 -0.350000 12.0110 0 + 19452 MEMB 94 POPC H14A HL 0.250000 1.00800 0 + 19453 MEMB 94 POPC H14B HL 0.250000 1.00800 0 + 19454 MEMB 94 POPC H14C HL 0.250000 1.00800 0 + 19455 MEMB 94 POPC C15 CTL5 -0.350000 12.0110 0 + 19456 MEMB 94 POPC H15A HL 0.250000 1.00800 0 + 19457 MEMB 94 POPC H15B HL 0.250000 1.00800 0 + 19458 MEMB 94 POPC H15C HL 0.250000 1.00800 0 + 19459 MEMB 94 POPC C11 CTL2 -0.800000E-01 12.0110 0 + 19460 MEMB 94 POPC H11A HAL2 0.900000E-01 1.00800 0 + 19461 MEMB 94 POPC H11B HAL2 0.900000E-01 1.00800 0 + 19462 MEMB 94 POPC P PL 1.50000 30.9740 0 + 19463 MEMB 94 POPC O13 O2L -0.780000 15.9994 0 + 19464 MEMB 94 POPC O14 O2L -0.780000 15.9994 0 + 19465 MEMB 94 POPC O12 OSLP -0.570000 15.9994 0 + 19466 MEMB 94 POPC O11 OSLP -0.570000 15.9994 0 + 19467 MEMB 94 POPC C1 CTL2 -0.800000E-01 12.0110 0 + 19468 MEMB 94 POPC HA HAL2 0.900000E-01 1.00800 0 + 19469 MEMB 94 POPC HB HAL2 0.900000E-01 1.00800 0 + 19470 MEMB 94 POPC C2 CTL1 0.170000 12.0110 0 + 19471 MEMB 94 POPC HS HAL1 0.900000E-01 1.00800 0 + 19472 MEMB 94 POPC O21 OSL -0.490000 15.9994 0 + 19473 MEMB 94 POPC C21 CL 0.900000 12.0110 0 + 19474 MEMB 94 POPC O22 OBL -0.630000 15.9994 0 + 19475 MEMB 94 POPC C22 CTL2 -0.220000 12.0110 0 + 19476 MEMB 94 POPC H2R HAL2 0.900000E-01 1.00800 0 + 19477 MEMB 94 POPC H2S HAL2 0.900000E-01 1.00800 0 + 19478 MEMB 94 POPC C3 CTL2 0.800000E-01 12.0110 0 + 19479 MEMB 94 POPC HX HAL2 0.900000E-01 1.00800 0 + 19480 MEMB 94 POPC HY HAL2 0.900000E-01 1.00800 0 + 19481 MEMB 94 POPC O31 OSL -0.490000 15.9994 0 + 19482 MEMB 94 POPC C31 CL 0.900000 12.0110 0 + 19483 MEMB 94 POPC O32 OBL -0.630000 15.9994 0 + 19484 MEMB 94 POPC C32 CTL2 -0.220000 12.0110 0 + 19485 MEMB 94 POPC H2X HAL2 0.900000E-01 1.00800 0 + 19486 MEMB 94 POPC H2Y HAL2 0.900000E-01 1.00800 0 + 19487 MEMB 94 POPC C23 CTL2 -0.180000 12.0110 0 + 19488 MEMB 94 POPC H3R HAL2 0.900000E-01 1.00800 0 + 19489 MEMB 94 POPC H3S HAL2 0.900000E-01 1.00800 0 + 19490 MEMB 94 POPC C24 CTL2 -0.180000 12.0110 0 + 19491 MEMB 94 POPC H4R HAL2 0.900000E-01 1.00800 0 + 19492 MEMB 94 POPC H4S HAL2 0.900000E-01 1.00800 0 + 19493 MEMB 94 POPC C25 CTL2 -0.180000 12.0110 0 + 19494 MEMB 94 POPC H5R HAL2 0.900000E-01 1.00800 0 + 19495 MEMB 94 POPC H5S HAL2 0.900000E-01 1.00800 0 + 19496 MEMB 94 POPC C26 CTL2 -0.180000 12.0110 0 + 19497 MEMB 94 POPC H6R HAL2 0.900000E-01 1.00800 0 + 19498 MEMB 94 POPC H6S HAL2 0.900000E-01 1.00800 0 + 19499 MEMB 94 POPC C27 CTL2 -0.180000 12.0110 0 + 19500 MEMB 94 POPC H7R HAL2 0.900000E-01 1.00800 0 + 19501 MEMB 94 POPC H7S HAL2 0.900000E-01 1.00800 0 + 19502 MEMB 94 POPC C28 CTL2 -0.180000 12.0110 0 + 19503 MEMB 94 POPC H8R HAL2 0.900000E-01 1.00800 0 + 19504 MEMB 94 POPC H8S HAL2 0.900000E-01 1.00800 0 + 19505 MEMB 94 POPC C29 CEL1 -0.150000 12.0110 0 + 19506 MEMB 94 POPC H91 HEL1 0.150000 1.00800 0 + 19507 MEMB 94 POPC C210 CEL1 -0.150000 12.0110 0 + 19508 MEMB 94 POPC H101 HEL1 0.150000 1.00800 0 + 19509 MEMB 94 POPC C211 CTL2 -0.180000 12.0110 0 + 19510 MEMB 94 POPC H11R HAL2 0.900000E-01 1.00800 0 + 19511 MEMB 94 POPC H11S HAL2 0.900000E-01 1.00800 0 + 19512 MEMB 94 POPC C212 CTL2 -0.180000 12.0110 0 + 19513 MEMB 94 POPC H12R HAL2 0.900000E-01 1.00800 0 + 19514 MEMB 94 POPC H12S HAL2 0.900000E-01 1.00800 0 + 19515 MEMB 94 POPC C213 CTL2 -0.180000 12.0110 0 + 19516 MEMB 94 POPC H13R HAL2 0.900000E-01 1.00800 0 + 19517 MEMB 94 POPC H13S HAL2 0.900000E-01 1.00800 0 + 19518 MEMB 94 POPC C214 CTL2 -0.180000 12.0110 0 + 19519 MEMB 94 POPC H14R HAL2 0.900000E-01 1.00800 0 + 19520 MEMB 94 POPC H14S HAL2 0.900000E-01 1.00800 0 + 19521 MEMB 94 POPC C215 CTL2 -0.180000 12.0110 0 + 19522 MEMB 94 POPC H15R HAL2 0.900000E-01 1.00800 0 + 19523 MEMB 94 POPC H15S HAL2 0.900000E-01 1.00800 0 + 19524 MEMB 94 POPC C216 CTL2 -0.180000 12.0110 0 + 19525 MEMB 94 POPC H16R HAL2 0.900000E-01 1.00800 0 + 19526 MEMB 94 POPC H16S HAL2 0.900000E-01 1.00800 0 + 19527 MEMB 94 POPC C217 CTL2 -0.180000 12.0110 0 + 19528 MEMB 94 POPC H17R HAL2 0.900000E-01 1.00800 0 + 19529 MEMB 94 POPC H17S HAL2 0.900000E-01 1.00800 0 + 19530 MEMB 94 POPC C218 CTL3 -0.270000 12.0110 0 + 19531 MEMB 94 POPC H18R HAL3 0.900000E-01 1.00800 0 + 19532 MEMB 94 POPC H18S HAL3 0.900000E-01 1.00800 0 + 19533 MEMB 94 POPC H18T HAL3 0.900000E-01 1.00800 0 + 19534 MEMB 94 POPC C33 CTL2 -0.180000 12.0110 0 + 19535 MEMB 94 POPC H3X HAL2 0.900000E-01 1.00800 0 + 19536 MEMB 94 POPC H3Y HAL2 0.900000E-01 1.00800 0 + 19537 MEMB 94 POPC C34 CTL2 -0.180000 12.0110 0 + 19538 MEMB 94 POPC H4X HAL2 0.900000E-01 1.00800 0 + 19539 MEMB 94 POPC H4Y HAL2 0.900000E-01 1.00800 0 + 19540 MEMB 94 POPC C35 CTL2 -0.180000 12.0110 0 + 19541 MEMB 94 POPC H5X HAL2 0.900000E-01 1.00800 0 + 19542 MEMB 94 POPC H5Y HAL2 0.900000E-01 1.00800 0 + 19543 MEMB 94 POPC C36 CTL2 -0.180000 12.0110 0 + 19544 MEMB 94 POPC H6X HAL2 0.900000E-01 1.00800 0 + 19545 MEMB 94 POPC H6Y HAL2 0.900000E-01 1.00800 0 + 19546 MEMB 94 POPC C37 CTL2 -0.180000 12.0110 0 + 19547 MEMB 94 POPC H7X HAL2 0.900000E-01 1.00800 0 + 19548 MEMB 94 POPC H7Y HAL2 0.900000E-01 1.00800 0 + 19549 MEMB 94 POPC C38 CTL2 -0.180000 12.0110 0 + 19550 MEMB 94 POPC H8X HAL2 0.900000E-01 1.00800 0 + 19551 MEMB 94 POPC H8Y HAL2 0.900000E-01 1.00800 0 + 19552 MEMB 94 POPC C39 CTL2 -0.180000 12.0110 0 + 19553 MEMB 94 POPC H9X HAL2 0.900000E-01 1.00800 0 + 19554 MEMB 94 POPC H9Y HAL2 0.900000E-01 1.00800 0 + 19555 MEMB 94 POPC C310 CTL2 -0.180000 12.0110 0 + 19556 MEMB 94 POPC H10X HAL2 0.900000E-01 1.00800 0 + 19557 MEMB 94 POPC H10Y HAL2 0.900000E-01 1.00800 0 + 19558 MEMB 94 POPC C311 CTL2 -0.180000 12.0110 0 + 19559 MEMB 94 POPC H11X HAL2 0.900000E-01 1.00800 0 + 19560 MEMB 94 POPC H11Y HAL2 0.900000E-01 1.00800 0 + 19561 MEMB 94 POPC C312 CTL2 -0.180000 12.0110 0 + 19562 MEMB 94 POPC H12X HAL2 0.900000E-01 1.00800 0 + 19563 MEMB 94 POPC H12Y HAL2 0.900000E-01 1.00800 0 + 19564 MEMB 94 POPC C313 CTL2 -0.180000 12.0110 0 + 19565 MEMB 94 POPC H13X HAL2 0.900000E-01 1.00800 0 + 19566 MEMB 94 POPC H13Y HAL2 0.900000E-01 1.00800 0 + 19567 MEMB 94 POPC C314 CTL2 -0.180000 12.0110 0 + 19568 MEMB 94 POPC H14X HAL2 0.900000E-01 1.00800 0 + 19569 MEMB 94 POPC H14Y HAL2 0.900000E-01 1.00800 0 + 19570 MEMB 94 POPC C315 CTL2 -0.180000 12.0110 0 + 19571 MEMB 94 POPC H15X HAL2 0.900000E-01 1.00800 0 + 19572 MEMB 94 POPC H15Y HAL2 0.900000E-01 1.00800 0 + 19573 MEMB 94 POPC C316 CTL3 -0.270000 12.0110 0 + 19574 MEMB 94 POPC H16X HAL3 0.900000E-01 1.00800 0 + 19575 MEMB 94 POPC H16Y HAL3 0.900000E-01 1.00800 0 + 19576 MEMB 94 POPC H16Z HAL3 0.900000E-01 1.00800 0 + 19577 MEMB 95 POPC N NTL -0.600000 14.0070 0 + 19578 MEMB 95 POPC C12 CTL2 -0.100000 12.0110 0 + 19579 MEMB 95 POPC H12A HL 0.250000 1.00800 0 + 19580 MEMB 95 POPC H12B HL 0.250000 1.00800 0 + 19581 MEMB 95 POPC C13 CTL5 -0.350000 12.0110 0 + 19582 MEMB 95 POPC H13A HL 0.250000 1.00800 0 + 19583 MEMB 95 POPC H13B HL 0.250000 1.00800 0 + 19584 MEMB 95 POPC H13C HL 0.250000 1.00800 0 + 19585 MEMB 95 POPC C14 CTL5 -0.350000 12.0110 0 + 19586 MEMB 95 POPC H14A HL 0.250000 1.00800 0 + 19587 MEMB 95 POPC H14B HL 0.250000 1.00800 0 + 19588 MEMB 95 POPC H14C HL 0.250000 1.00800 0 + 19589 MEMB 95 POPC C15 CTL5 -0.350000 12.0110 0 + 19590 MEMB 95 POPC H15A HL 0.250000 1.00800 0 + 19591 MEMB 95 POPC H15B HL 0.250000 1.00800 0 + 19592 MEMB 95 POPC H15C HL 0.250000 1.00800 0 + 19593 MEMB 95 POPC C11 CTL2 -0.800000E-01 12.0110 0 + 19594 MEMB 95 POPC H11A HAL2 0.900000E-01 1.00800 0 + 19595 MEMB 95 POPC H11B HAL2 0.900000E-01 1.00800 0 + 19596 MEMB 95 POPC P PL 1.50000 30.9740 0 + 19597 MEMB 95 POPC O13 O2L -0.780000 15.9994 0 + 19598 MEMB 95 POPC O14 O2L -0.780000 15.9994 0 + 19599 MEMB 95 POPC O12 OSLP -0.570000 15.9994 0 + 19600 MEMB 95 POPC O11 OSLP -0.570000 15.9994 0 + 19601 MEMB 95 POPC C1 CTL2 -0.800000E-01 12.0110 0 + 19602 MEMB 95 POPC HA HAL2 0.900000E-01 1.00800 0 + 19603 MEMB 95 POPC HB HAL2 0.900000E-01 1.00800 0 + 19604 MEMB 95 POPC C2 CTL1 0.170000 12.0110 0 + 19605 MEMB 95 POPC HS HAL1 0.900000E-01 1.00800 0 + 19606 MEMB 95 POPC O21 OSL -0.490000 15.9994 0 + 19607 MEMB 95 POPC C21 CL 0.900000 12.0110 0 + 19608 MEMB 95 POPC O22 OBL -0.630000 15.9994 0 + 19609 MEMB 95 POPC C22 CTL2 -0.220000 12.0110 0 + 19610 MEMB 95 POPC H2R HAL2 0.900000E-01 1.00800 0 + 19611 MEMB 95 POPC H2S HAL2 0.900000E-01 1.00800 0 + 19612 MEMB 95 POPC C3 CTL2 0.800000E-01 12.0110 0 + 19613 MEMB 95 POPC HX HAL2 0.900000E-01 1.00800 0 + 19614 MEMB 95 POPC HY HAL2 0.900000E-01 1.00800 0 + 19615 MEMB 95 POPC O31 OSL -0.490000 15.9994 0 + 19616 MEMB 95 POPC C31 CL 0.900000 12.0110 0 + 19617 MEMB 95 POPC O32 OBL -0.630000 15.9994 0 + 19618 MEMB 95 POPC C32 CTL2 -0.220000 12.0110 0 + 19619 MEMB 95 POPC H2X HAL2 0.900000E-01 1.00800 0 + 19620 MEMB 95 POPC H2Y HAL2 0.900000E-01 1.00800 0 + 19621 MEMB 95 POPC C23 CTL2 -0.180000 12.0110 0 + 19622 MEMB 95 POPC H3R HAL2 0.900000E-01 1.00800 0 + 19623 MEMB 95 POPC H3S HAL2 0.900000E-01 1.00800 0 + 19624 MEMB 95 POPC C24 CTL2 -0.180000 12.0110 0 + 19625 MEMB 95 POPC H4R HAL2 0.900000E-01 1.00800 0 + 19626 MEMB 95 POPC H4S HAL2 0.900000E-01 1.00800 0 + 19627 MEMB 95 POPC C25 CTL2 -0.180000 12.0110 0 + 19628 MEMB 95 POPC H5R HAL2 0.900000E-01 1.00800 0 + 19629 MEMB 95 POPC H5S HAL2 0.900000E-01 1.00800 0 + 19630 MEMB 95 POPC C26 CTL2 -0.180000 12.0110 0 + 19631 MEMB 95 POPC H6R HAL2 0.900000E-01 1.00800 0 + 19632 MEMB 95 POPC H6S HAL2 0.900000E-01 1.00800 0 + 19633 MEMB 95 POPC C27 CTL2 -0.180000 12.0110 0 + 19634 MEMB 95 POPC H7R HAL2 0.900000E-01 1.00800 0 + 19635 MEMB 95 POPC H7S HAL2 0.900000E-01 1.00800 0 + 19636 MEMB 95 POPC C28 CTL2 -0.180000 12.0110 0 + 19637 MEMB 95 POPC H8R HAL2 0.900000E-01 1.00800 0 + 19638 MEMB 95 POPC H8S HAL2 0.900000E-01 1.00800 0 + 19639 MEMB 95 POPC C29 CEL1 -0.150000 12.0110 0 + 19640 MEMB 95 POPC H91 HEL1 0.150000 1.00800 0 + 19641 MEMB 95 POPC C210 CEL1 -0.150000 12.0110 0 + 19642 MEMB 95 POPC H101 HEL1 0.150000 1.00800 0 + 19643 MEMB 95 POPC C211 CTL2 -0.180000 12.0110 0 + 19644 MEMB 95 POPC H11R HAL2 0.900000E-01 1.00800 0 + 19645 MEMB 95 POPC H11S HAL2 0.900000E-01 1.00800 0 + 19646 MEMB 95 POPC C212 CTL2 -0.180000 12.0110 0 + 19647 MEMB 95 POPC H12R HAL2 0.900000E-01 1.00800 0 + 19648 MEMB 95 POPC H12S HAL2 0.900000E-01 1.00800 0 + 19649 MEMB 95 POPC C213 CTL2 -0.180000 12.0110 0 + 19650 MEMB 95 POPC H13R HAL2 0.900000E-01 1.00800 0 + 19651 MEMB 95 POPC H13S HAL2 0.900000E-01 1.00800 0 + 19652 MEMB 95 POPC C214 CTL2 -0.180000 12.0110 0 + 19653 MEMB 95 POPC H14R HAL2 0.900000E-01 1.00800 0 + 19654 MEMB 95 POPC H14S HAL2 0.900000E-01 1.00800 0 + 19655 MEMB 95 POPC C215 CTL2 -0.180000 12.0110 0 + 19656 MEMB 95 POPC H15R HAL2 0.900000E-01 1.00800 0 + 19657 MEMB 95 POPC H15S HAL2 0.900000E-01 1.00800 0 + 19658 MEMB 95 POPC C216 CTL2 -0.180000 12.0110 0 + 19659 MEMB 95 POPC H16R HAL2 0.900000E-01 1.00800 0 + 19660 MEMB 95 POPC H16S HAL2 0.900000E-01 1.00800 0 + 19661 MEMB 95 POPC C217 CTL2 -0.180000 12.0110 0 + 19662 MEMB 95 POPC H17R HAL2 0.900000E-01 1.00800 0 + 19663 MEMB 95 POPC H17S HAL2 0.900000E-01 1.00800 0 + 19664 MEMB 95 POPC C218 CTL3 -0.270000 12.0110 0 + 19665 MEMB 95 POPC H18R HAL3 0.900000E-01 1.00800 0 + 19666 MEMB 95 POPC H18S HAL3 0.900000E-01 1.00800 0 + 19667 MEMB 95 POPC H18T HAL3 0.900000E-01 1.00800 0 + 19668 MEMB 95 POPC C33 CTL2 -0.180000 12.0110 0 + 19669 MEMB 95 POPC H3X HAL2 0.900000E-01 1.00800 0 + 19670 MEMB 95 POPC H3Y HAL2 0.900000E-01 1.00800 0 + 19671 MEMB 95 POPC C34 CTL2 -0.180000 12.0110 0 + 19672 MEMB 95 POPC H4X HAL2 0.900000E-01 1.00800 0 + 19673 MEMB 95 POPC H4Y HAL2 0.900000E-01 1.00800 0 + 19674 MEMB 95 POPC C35 CTL2 -0.180000 12.0110 0 + 19675 MEMB 95 POPC H5X HAL2 0.900000E-01 1.00800 0 + 19676 MEMB 95 POPC H5Y HAL2 0.900000E-01 1.00800 0 + 19677 MEMB 95 POPC C36 CTL2 -0.180000 12.0110 0 + 19678 MEMB 95 POPC H6X HAL2 0.900000E-01 1.00800 0 + 19679 MEMB 95 POPC H6Y HAL2 0.900000E-01 1.00800 0 + 19680 MEMB 95 POPC C37 CTL2 -0.180000 12.0110 0 + 19681 MEMB 95 POPC H7X HAL2 0.900000E-01 1.00800 0 + 19682 MEMB 95 POPC H7Y HAL2 0.900000E-01 1.00800 0 + 19683 MEMB 95 POPC C38 CTL2 -0.180000 12.0110 0 + 19684 MEMB 95 POPC H8X HAL2 0.900000E-01 1.00800 0 + 19685 MEMB 95 POPC H8Y HAL2 0.900000E-01 1.00800 0 + 19686 MEMB 95 POPC C39 CTL2 -0.180000 12.0110 0 + 19687 MEMB 95 POPC H9X HAL2 0.900000E-01 1.00800 0 + 19688 MEMB 95 POPC H9Y HAL2 0.900000E-01 1.00800 0 + 19689 MEMB 95 POPC C310 CTL2 -0.180000 12.0110 0 + 19690 MEMB 95 POPC H10X HAL2 0.900000E-01 1.00800 0 + 19691 MEMB 95 POPC H10Y HAL2 0.900000E-01 1.00800 0 + 19692 MEMB 95 POPC C311 CTL2 -0.180000 12.0110 0 + 19693 MEMB 95 POPC H11X HAL2 0.900000E-01 1.00800 0 + 19694 MEMB 95 POPC H11Y HAL2 0.900000E-01 1.00800 0 + 19695 MEMB 95 POPC C312 CTL2 -0.180000 12.0110 0 + 19696 MEMB 95 POPC H12X HAL2 0.900000E-01 1.00800 0 + 19697 MEMB 95 POPC H12Y HAL2 0.900000E-01 1.00800 0 + 19698 MEMB 95 POPC C313 CTL2 -0.180000 12.0110 0 + 19699 MEMB 95 POPC H13X HAL2 0.900000E-01 1.00800 0 + 19700 MEMB 95 POPC H13Y HAL2 0.900000E-01 1.00800 0 + 19701 MEMB 95 POPC C314 CTL2 -0.180000 12.0110 0 + 19702 MEMB 95 POPC H14X HAL2 0.900000E-01 1.00800 0 + 19703 MEMB 95 POPC H14Y HAL2 0.900000E-01 1.00800 0 + 19704 MEMB 95 POPC C315 CTL2 -0.180000 12.0110 0 + 19705 MEMB 95 POPC H15X HAL2 0.900000E-01 1.00800 0 + 19706 MEMB 95 POPC H15Y HAL2 0.900000E-01 1.00800 0 + 19707 MEMB 95 POPC C316 CTL3 -0.270000 12.0110 0 + 19708 MEMB 95 POPC H16X HAL3 0.900000E-01 1.00800 0 + 19709 MEMB 95 POPC H16Y HAL3 0.900000E-01 1.00800 0 + 19710 MEMB 95 POPC H16Z HAL3 0.900000E-01 1.00800 0 + 19711 MEMB 96 POPC N NTL -0.600000 14.0070 0 + 19712 MEMB 96 POPC C12 CTL2 -0.100000 12.0110 0 + 19713 MEMB 96 POPC H12A HL 0.250000 1.00800 0 + 19714 MEMB 96 POPC H12B HL 0.250000 1.00800 0 + 19715 MEMB 96 POPC C13 CTL5 -0.350000 12.0110 0 + 19716 MEMB 96 POPC H13A HL 0.250000 1.00800 0 + 19717 MEMB 96 POPC H13B HL 0.250000 1.00800 0 + 19718 MEMB 96 POPC H13C HL 0.250000 1.00800 0 + 19719 MEMB 96 POPC C14 CTL5 -0.350000 12.0110 0 + 19720 MEMB 96 POPC H14A HL 0.250000 1.00800 0 + 19721 MEMB 96 POPC H14B HL 0.250000 1.00800 0 + 19722 MEMB 96 POPC H14C HL 0.250000 1.00800 0 + 19723 MEMB 96 POPC C15 CTL5 -0.350000 12.0110 0 + 19724 MEMB 96 POPC H15A HL 0.250000 1.00800 0 + 19725 MEMB 96 POPC H15B HL 0.250000 1.00800 0 + 19726 MEMB 96 POPC H15C HL 0.250000 1.00800 0 + 19727 MEMB 96 POPC C11 CTL2 -0.800000E-01 12.0110 0 + 19728 MEMB 96 POPC H11A HAL2 0.900000E-01 1.00800 0 + 19729 MEMB 96 POPC H11B HAL2 0.900000E-01 1.00800 0 + 19730 MEMB 96 POPC P PL 1.50000 30.9740 0 + 19731 MEMB 96 POPC O13 O2L -0.780000 15.9994 0 + 19732 MEMB 96 POPC O14 O2L -0.780000 15.9994 0 + 19733 MEMB 96 POPC O12 OSLP -0.570000 15.9994 0 + 19734 MEMB 96 POPC O11 OSLP -0.570000 15.9994 0 + 19735 MEMB 96 POPC C1 CTL2 -0.800000E-01 12.0110 0 + 19736 MEMB 96 POPC HA HAL2 0.900000E-01 1.00800 0 + 19737 MEMB 96 POPC HB HAL2 0.900000E-01 1.00800 0 + 19738 MEMB 96 POPC C2 CTL1 0.170000 12.0110 0 + 19739 MEMB 96 POPC HS HAL1 0.900000E-01 1.00800 0 + 19740 MEMB 96 POPC O21 OSL -0.490000 15.9994 0 + 19741 MEMB 96 POPC C21 CL 0.900000 12.0110 0 + 19742 MEMB 96 POPC O22 OBL -0.630000 15.9994 0 + 19743 MEMB 96 POPC C22 CTL2 -0.220000 12.0110 0 + 19744 MEMB 96 POPC H2R HAL2 0.900000E-01 1.00800 0 + 19745 MEMB 96 POPC H2S HAL2 0.900000E-01 1.00800 0 + 19746 MEMB 96 POPC C3 CTL2 0.800000E-01 12.0110 0 + 19747 MEMB 96 POPC HX HAL2 0.900000E-01 1.00800 0 + 19748 MEMB 96 POPC HY HAL2 0.900000E-01 1.00800 0 + 19749 MEMB 96 POPC O31 OSL -0.490000 15.9994 0 + 19750 MEMB 96 POPC C31 CL 0.900000 12.0110 0 + 19751 MEMB 96 POPC O32 OBL -0.630000 15.9994 0 + 19752 MEMB 96 POPC C32 CTL2 -0.220000 12.0110 0 + 19753 MEMB 96 POPC H2X HAL2 0.900000E-01 1.00800 0 + 19754 MEMB 96 POPC H2Y HAL2 0.900000E-01 1.00800 0 + 19755 MEMB 96 POPC C23 CTL2 -0.180000 12.0110 0 + 19756 MEMB 96 POPC H3R HAL2 0.900000E-01 1.00800 0 + 19757 MEMB 96 POPC H3S HAL2 0.900000E-01 1.00800 0 + 19758 MEMB 96 POPC C24 CTL2 -0.180000 12.0110 0 + 19759 MEMB 96 POPC H4R HAL2 0.900000E-01 1.00800 0 + 19760 MEMB 96 POPC H4S HAL2 0.900000E-01 1.00800 0 + 19761 MEMB 96 POPC C25 CTL2 -0.180000 12.0110 0 + 19762 MEMB 96 POPC H5R HAL2 0.900000E-01 1.00800 0 + 19763 MEMB 96 POPC H5S HAL2 0.900000E-01 1.00800 0 + 19764 MEMB 96 POPC C26 CTL2 -0.180000 12.0110 0 + 19765 MEMB 96 POPC H6R HAL2 0.900000E-01 1.00800 0 + 19766 MEMB 96 POPC H6S HAL2 0.900000E-01 1.00800 0 + 19767 MEMB 96 POPC C27 CTL2 -0.180000 12.0110 0 + 19768 MEMB 96 POPC H7R HAL2 0.900000E-01 1.00800 0 + 19769 MEMB 96 POPC H7S HAL2 0.900000E-01 1.00800 0 + 19770 MEMB 96 POPC C28 CTL2 -0.180000 12.0110 0 + 19771 MEMB 96 POPC H8R HAL2 0.900000E-01 1.00800 0 + 19772 MEMB 96 POPC H8S HAL2 0.900000E-01 1.00800 0 + 19773 MEMB 96 POPC C29 CEL1 -0.150000 12.0110 0 + 19774 MEMB 96 POPC H91 HEL1 0.150000 1.00800 0 + 19775 MEMB 96 POPC C210 CEL1 -0.150000 12.0110 0 + 19776 MEMB 96 POPC H101 HEL1 0.150000 1.00800 0 + 19777 MEMB 96 POPC C211 CTL2 -0.180000 12.0110 0 + 19778 MEMB 96 POPC H11R HAL2 0.900000E-01 1.00800 0 + 19779 MEMB 96 POPC H11S HAL2 0.900000E-01 1.00800 0 + 19780 MEMB 96 POPC C212 CTL2 -0.180000 12.0110 0 + 19781 MEMB 96 POPC H12R HAL2 0.900000E-01 1.00800 0 + 19782 MEMB 96 POPC H12S HAL2 0.900000E-01 1.00800 0 + 19783 MEMB 96 POPC C213 CTL2 -0.180000 12.0110 0 + 19784 MEMB 96 POPC H13R HAL2 0.900000E-01 1.00800 0 + 19785 MEMB 96 POPC H13S HAL2 0.900000E-01 1.00800 0 + 19786 MEMB 96 POPC C214 CTL2 -0.180000 12.0110 0 + 19787 MEMB 96 POPC H14R HAL2 0.900000E-01 1.00800 0 + 19788 MEMB 96 POPC H14S HAL2 0.900000E-01 1.00800 0 + 19789 MEMB 96 POPC C215 CTL2 -0.180000 12.0110 0 + 19790 MEMB 96 POPC H15R HAL2 0.900000E-01 1.00800 0 + 19791 MEMB 96 POPC H15S HAL2 0.900000E-01 1.00800 0 + 19792 MEMB 96 POPC C216 CTL2 -0.180000 12.0110 0 + 19793 MEMB 96 POPC H16R HAL2 0.900000E-01 1.00800 0 + 19794 MEMB 96 POPC H16S HAL2 0.900000E-01 1.00800 0 + 19795 MEMB 96 POPC C217 CTL2 -0.180000 12.0110 0 + 19796 MEMB 96 POPC H17R HAL2 0.900000E-01 1.00800 0 + 19797 MEMB 96 POPC H17S HAL2 0.900000E-01 1.00800 0 + 19798 MEMB 96 POPC C218 CTL3 -0.270000 12.0110 0 + 19799 MEMB 96 POPC H18R HAL3 0.900000E-01 1.00800 0 + 19800 MEMB 96 POPC H18S HAL3 0.900000E-01 1.00800 0 + 19801 MEMB 96 POPC H18T HAL3 0.900000E-01 1.00800 0 + 19802 MEMB 96 POPC C33 CTL2 -0.180000 12.0110 0 + 19803 MEMB 96 POPC H3X HAL2 0.900000E-01 1.00800 0 + 19804 MEMB 96 POPC H3Y HAL2 0.900000E-01 1.00800 0 + 19805 MEMB 96 POPC C34 CTL2 -0.180000 12.0110 0 + 19806 MEMB 96 POPC H4X HAL2 0.900000E-01 1.00800 0 + 19807 MEMB 96 POPC H4Y HAL2 0.900000E-01 1.00800 0 + 19808 MEMB 96 POPC C35 CTL2 -0.180000 12.0110 0 + 19809 MEMB 96 POPC H5X HAL2 0.900000E-01 1.00800 0 + 19810 MEMB 96 POPC H5Y HAL2 0.900000E-01 1.00800 0 + 19811 MEMB 96 POPC C36 CTL2 -0.180000 12.0110 0 + 19812 MEMB 96 POPC H6X HAL2 0.900000E-01 1.00800 0 + 19813 MEMB 96 POPC H6Y HAL2 0.900000E-01 1.00800 0 + 19814 MEMB 96 POPC C37 CTL2 -0.180000 12.0110 0 + 19815 MEMB 96 POPC H7X HAL2 0.900000E-01 1.00800 0 + 19816 MEMB 96 POPC H7Y HAL2 0.900000E-01 1.00800 0 + 19817 MEMB 96 POPC C38 CTL2 -0.180000 12.0110 0 + 19818 MEMB 96 POPC H8X HAL2 0.900000E-01 1.00800 0 + 19819 MEMB 96 POPC H8Y HAL2 0.900000E-01 1.00800 0 + 19820 MEMB 96 POPC C39 CTL2 -0.180000 12.0110 0 + 19821 MEMB 96 POPC H9X HAL2 0.900000E-01 1.00800 0 + 19822 MEMB 96 POPC H9Y HAL2 0.900000E-01 1.00800 0 + 19823 MEMB 96 POPC C310 CTL2 -0.180000 12.0110 0 + 19824 MEMB 96 POPC H10X HAL2 0.900000E-01 1.00800 0 + 19825 MEMB 96 POPC H10Y HAL2 0.900000E-01 1.00800 0 + 19826 MEMB 96 POPC C311 CTL2 -0.180000 12.0110 0 + 19827 MEMB 96 POPC H11X HAL2 0.900000E-01 1.00800 0 + 19828 MEMB 96 POPC H11Y HAL2 0.900000E-01 1.00800 0 + 19829 MEMB 96 POPC C312 CTL2 -0.180000 12.0110 0 + 19830 MEMB 96 POPC H12X HAL2 0.900000E-01 1.00800 0 + 19831 MEMB 96 POPC H12Y HAL2 0.900000E-01 1.00800 0 + 19832 MEMB 96 POPC C313 CTL2 -0.180000 12.0110 0 + 19833 MEMB 96 POPC H13X HAL2 0.900000E-01 1.00800 0 + 19834 MEMB 96 POPC H13Y HAL2 0.900000E-01 1.00800 0 + 19835 MEMB 96 POPC C314 CTL2 -0.180000 12.0110 0 + 19836 MEMB 96 POPC H14X HAL2 0.900000E-01 1.00800 0 + 19837 MEMB 96 POPC H14Y HAL2 0.900000E-01 1.00800 0 + 19838 MEMB 96 POPC C315 CTL2 -0.180000 12.0110 0 + 19839 MEMB 96 POPC H15X HAL2 0.900000E-01 1.00800 0 + 19840 MEMB 96 POPC H15Y HAL2 0.900000E-01 1.00800 0 + 19841 MEMB 96 POPC C316 CTL3 -0.270000 12.0110 0 + 19842 MEMB 96 POPC H16X HAL3 0.900000E-01 1.00800 0 + 19843 MEMB 96 POPC H16Y HAL3 0.900000E-01 1.00800 0 + 19844 MEMB 96 POPC H16Z HAL3 0.900000E-01 1.00800 0 + 19845 MEMB 97 POPC N NTL -0.600000 14.0070 0 + 19846 MEMB 97 POPC C12 CTL2 -0.100000 12.0110 0 + 19847 MEMB 97 POPC H12A HL 0.250000 1.00800 0 + 19848 MEMB 97 POPC H12B HL 0.250000 1.00800 0 + 19849 MEMB 97 POPC C13 CTL5 -0.350000 12.0110 0 + 19850 MEMB 97 POPC H13A HL 0.250000 1.00800 0 + 19851 MEMB 97 POPC H13B HL 0.250000 1.00800 0 + 19852 MEMB 97 POPC H13C HL 0.250000 1.00800 0 + 19853 MEMB 97 POPC C14 CTL5 -0.350000 12.0110 0 + 19854 MEMB 97 POPC H14A HL 0.250000 1.00800 0 + 19855 MEMB 97 POPC H14B HL 0.250000 1.00800 0 + 19856 MEMB 97 POPC H14C HL 0.250000 1.00800 0 + 19857 MEMB 97 POPC C15 CTL5 -0.350000 12.0110 0 + 19858 MEMB 97 POPC H15A HL 0.250000 1.00800 0 + 19859 MEMB 97 POPC H15B HL 0.250000 1.00800 0 + 19860 MEMB 97 POPC H15C HL 0.250000 1.00800 0 + 19861 MEMB 97 POPC C11 CTL2 -0.800000E-01 12.0110 0 + 19862 MEMB 97 POPC H11A HAL2 0.900000E-01 1.00800 0 + 19863 MEMB 97 POPC H11B HAL2 0.900000E-01 1.00800 0 + 19864 MEMB 97 POPC P PL 1.50000 30.9740 0 + 19865 MEMB 97 POPC O13 O2L -0.780000 15.9994 0 + 19866 MEMB 97 POPC O14 O2L -0.780000 15.9994 0 + 19867 MEMB 97 POPC O12 OSLP -0.570000 15.9994 0 + 19868 MEMB 97 POPC O11 OSLP -0.570000 15.9994 0 + 19869 MEMB 97 POPC C1 CTL2 -0.800000E-01 12.0110 0 + 19870 MEMB 97 POPC HA HAL2 0.900000E-01 1.00800 0 + 19871 MEMB 97 POPC HB HAL2 0.900000E-01 1.00800 0 + 19872 MEMB 97 POPC C2 CTL1 0.170000 12.0110 0 + 19873 MEMB 97 POPC HS HAL1 0.900000E-01 1.00800 0 + 19874 MEMB 97 POPC O21 OSL -0.490000 15.9994 0 + 19875 MEMB 97 POPC C21 CL 0.900000 12.0110 0 + 19876 MEMB 97 POPC O22 OBL -0.630000 15.9994 0 + 19877 MEMB 97 POPC C22 CTL2 -0.220000 12.0110 0 + 19878 MEMB 97 POPC H2R HAL2 0.900000E-01 1.00800 0 + 19879 MEMB 97 POPC H2S HAL2 0.900000E-01 1.00800 0 + 19880 MEMB 97 POPC C3 CTL2 0.800000E-01 12.0110 0 + 19881 MEMB 97 POPC HX HAL2 0.900000E-01 1.00800 0 + 19882 MEMB 97 POPC HY HAL2 0.900000E-01 1.00800 0 + 19883 MEMB 97 POPC O31 OSL -0.490000 15.9994 0 + 19884 MEMB 97 POPC C31 CL 0.900000 12.0110 0 + 19885 MEMB 97 POPC O32 OBL -0.630000 15.9994 0 + 19886 MEMB 97 POPC C32 CTL2 -0.220000 12.0110 0 + 19887 MEMB 97 POPC H2X HAL2 0.900000E-01 1.00800 0 + 19888 MEMB 97 POPC H2Y HAL2 0.900000E-01 1.00800 0 + 19889 MEMB 97 POPC C23 CTL2 -0.180000 12.0110 0 + 19890 MEMB 97 POPC H3R HAL2 0.900000E-01 1.00800 0 + 19891 MEMB 97 POPC H3S HAL2 0.900000E-01 1.00800 0 + 19892 MEMB 97 POPC C24 CTL2 -0.180000 12.0110 0 + 19893 MEMB 97 POPC H4R HAL2 0.900000E-01 1.00800 0 + 19894 MEMB 97 POPC H4S HAL2 0.900000E-01 1.00800 0 + 19895 MEMB 97 POPC C25 CTL2 -0.180000 12.0110 0 + 19896 MEMB 97 POPC H5R HAL2 0.900000E-01 1.00800 0 + 19897 MEMB 97 POPC H5S HAL2 0.900000E-01 1.00800 0 + 19898 MEMB 97 POPC C26 CTL2 -0.180000 12.0110 0 + 19899 MEMB 97 POPC H6R HAL2 0.900000E-01 1.00800 0 + 19900 MEMB 97 POPC H6S HAL2 0.900000E-01 1.00800 0 + 19901 MEMB 97 POPC C27 CTL2 -0.180000 12.0110 0 + 19902 MEMB 97 POPC H7R HAL2 0.900000E-01 1.00800 0 + 19903 MEMB 97 POPC H7S HAL2 0.900000E-01 1.00800 0 + 19904 MEMB 97 POPC C28 CTL2 -0.180000 12.0110 0 + 19905 MEMB 97 POPC H8R HAL2 0.900000E-01 1.00800 0 + 19906 MEMB 97 POPC H8S HAL2 0.900000E-01 1.00800 0 + 19907 MEMB 97 POPC C29 CEL1 -0.150000 12.0110 0 + 19908 MEMB 97 POPC H91 HEL1 0.150000 1.00800 0 + 19909 MEMB 97 POPC C210 CEL1 -0.150000 12.0110 0 + 19910 MEMB 97 POPC H101 HEL1 0.150000 1.00800 0 + 19911 MEMB 97 POPC C211 CTL2 -0.180000 12.0110 0 + 19912 MEMB 97 POPC H11R HAL2 0.900000E-01 1.00800 0 + 19913 MEMB 97 POPC H11S HAL2 0.900000E-01 1.00800 0 + 19914 MEMB 97 POPC C212 CTL2 -0.180000 12.0110 0 + 19915 MEMB 97 POPC H12R HAL2 0.900000E-01 1.00800 0 + 19916 MEMB 97 POPC H12S HAL2 0.900000E-01 1.00800 0 + 19917 MEMB 97 POPC C213 CTL2 -0.180000 12.0110 0 + 19918 MEMB 97 POPC H13R HAL2 0.900000E-01 1.00800 0 + 19919 MEMB 97 POPC H13S HAL2 0.900000E-01 1.00800 0 + 19920 MEMB 97 POPC C214 CTL2 -0.180000 12.0110 0 + 19921 MEMB 97 POPC H14R HAL2 0.900000E-01 1.00800 0 + 19922 MEMB 97 POPC H14S HAL2 0.900000E-01 1.00800 0 + 19923 MEMB 97 POPC C215 CTL2 -0.180000 12.0110 0 + 19924 MEMB 97 POPC H15R HAL2 0.900000E-01 1.00800 0 + 19925 MEMB 97 POPC H15S HAL2 0.900000E-01 1.00800 0 + 19926 MEMB 97 POPC C216 CTL2 -0.180000 12.0110 0 + 19927 MEMB 97 POPC H16R HAL2 0.900000E-01 1.00800 0 + 19928 MEMB 97 POPC H16S HAL2 0.900000E-01 1.00800 0 + 19929 MEMB 97 POPC C217 CTL2 -0.180000 12.0110 0 + 19930 MEMB 97 POPC H17R HAL2 0.900000E-01 1.00800 0 + 19931 MEMB 97 POPC H17S HAL2 0.900000E-01 1.00800 0 + 19932 MEMB 97 POPC C218 CTL3 -0.270000 12.0110 0 + 19933 MEMB 97 POPC H18R HAL3 0.900000E-01 1.00800 0 + 19934 MEMB 97 POPC H18S HAL3 0.900000E-01 1.00800 0 + 19935 MEMB 97 POPC H18T HAL3 0.900000E-01 1.00800 0 + 19936 MEMB 97 POPC C33 CTL2 -0.180000 12.0110 0 + 19937 MEMB 97 POPC H3X HAL2 0.900000E-01 1.00800 0 + 19938 MEMB 97 POPC H3Y HAL2 0.900000E-01 1.00800 0 + 19939 MEMB 97 POPC C34 CTL2 -0.180000 12.0110 0 + 19940 MEMB 97 POPC H4X HAL2 0.900000E-01 1.00800 0 + 19941 MEMB 97 POPC H4Y HAL2 0.900000E-01 1.00800 0 + 19942 MEMB 97 POPC C35 CTL2 -0.180000 12.0110 0 + 19943 MEMB 97 POPC H5X HAL2 0.900000E-01 1.00800 0 + 19944 MEMB 97 POPC H5Y HAL2 0.900000E-01 1.00800 0 + 19945 MEMB 97 POPC C36 CTL2 -0.180000 12.0110 0 + 19946 MEMB 97 POPC H6X HAL2 0.900000E-01 1.00800 0 + 19947 MEMB 97 POPC H6Y HAL2 0.900000E-01 1.00800 0 + 19948 MEMB 97 POPC C37 CTL2 -0.180000 12.0110 0 + 19949 MEMB 97 POPC H7X HAL2 0.900000E-01 1.00800 0 + 19950 MEMB 97 POPC H7Y HAL2 0.900000E-01 1.00800 0 + 19951 MEMB 97 POPC C38 CTL2 -0.180000 12.0110 0 + 19952 MEMB 97 POPC H8X HAL2 0.900000E-01 1.00800 0 + 19953 MEMB 97 POPC H8Y HAL2 0.900000E-01 1.00800 0 + 19954 MEMB 97 POPC C39 CTL2 -0.180000 12.0110 0 + 19955 MEMB 97 POPC H9X HAL2 0.900000E-01 1.00800 0 + 19956 MEMB 97 POPC H9Y HAL2 0.900000E-01 1.00800 0 + 19957 MEMB 97 POPC C310 CTL2 -0.180000 12.0110 0 + 19958 MEMB 97 POPC H10X HAL2 0.900000E-01 1.00800 0 + 19959 MEMB 97 POPC H10Y HAL2 0.900000E-01 1.00800 0 + 19960 MEMB 97 POPC C311 CTL2 -0.180000 12.0110 0 + 19961 MEMB 97 POPC H11X HAL2 0.900000E-01 1.00800 0 + 19962 MEMB 97 POPC H11Y HAL2 0.900000E-01 1.00800 0 + 19963 MEMB 97 POPC C312 CTL2 -0.180000 12.0110 0 + 19964 MEMB 97 POPC H12X HAL2 0.900000E-01 1.00800 0 + 19965 MEMB 97 POPC H12Y HAL2 0.900000E-01 1.00800 0 + 19966 MEMB 97 POPC C313 CTL2 -0.180000 12.0110 0 + 19967 MEMB 97 POPC H13X HAL2 0.900000E-01 1.00800 0 + 19968 MEMB 97 POPC H13Y HAL2 0.900000E-01 1.00800 0 + 19969 MEMB 97 POPC C314 CTL2 -0.180000 12.0110 0 + 19970 MEMB 97 POPC H14X HAL2 0.900000E-01 1.00800 0 + 19971 MEMB 97 POPC H14Y HAL2 0.900000E-01 1.00800 0 + 19972 MEMB 97 POPC C315 CTL2 -0.180000 12.0110 0 + 19973 MEMB 97 POPC H15X HAL2 0.900000E-01 1.00800 0 + 19974 MEMB 97 POPC H15Y HAL2 0.900000E-01 1.00800 0 + 19975 MEMB 97 POPC C316 CTL3 -0.270000 12.0110 0 + 19976 MEMB 97 POPC H16X HAL3 0.900000E-01 1.00800 0 + 19977 MEMB 97 POPC H16Y HAL3 0.900000E-01 1.00800 0 + 19978 MEMB 97 POPC H16Z HAL3 0.900000E-01 1.00800 0 + 19979 MEMB 98 POPC N NTL -0.600000 14.0070 0 + 19980 MEMB 98 POPC C12 CTL2 -0.100000 12.0110 0 + 19981 MEMB 98 POPC H12A HL 0.250000 1.00800 0 + 19982 MEMB 98 POPC H12B HL 0.250000 1.00800 0 + 19983 MEMB 98 POPC C13 CTL5 -0.350000 12.0110 0 + 19984 MEMB 98 POPC H13A HL 0.250000 1.00800 0 + 19985 MEMB 98 POPC H13B HL 0.250000 1.00800 0 + 19986 MEMB 98 POPC H13C HL 0.250000 1.00800 0 + 19987 MEMB 98 POPC C14 CTL5 -0.350000 12.0110 0 + 19988 MEMB 98 POPC H14A HL 0.250000 1.00800 0 + 19989 MEMB 98 POPC H14B HL 0.250000 1.00800 0 + 19990 MEMB 98 POPC H14C HL 0.250000 1.00800 0 + 19991 MEMB 98 POPC C15 CTL5 -0.350000 12.0110 0 + 19992 MEMB 98 POPC H15A HL 0.250000 1.00800 0 + 19993 MEMB 98 POPC H15B HL 0.250000 1.00800 0 + 19994 MEMB 98 POPC H15C HL 0.250000 1.00800 0 + 19995 MEMB 98 POPC C11 CTL2 -0.800000E-01 12.0110 0 + 19996 MEMB 98 POPC H11A HAL2 0.900000E-01 1.00800 0 + 19997 MEMB 98 POPC H11B HAL2 0.900000E-01 1.00800 0 + 19998 MEMB 98 POPC P PL 1.50000 30.9740 0 + 19999 MEMB 98 POPC O13 O2L -0.780000 15.9994 0 + 20000 MEMB 98 POPC O14 O2L -0.780000 15.9994 0 + 20001 MEMB 98 POPC O12 OSLP -0.570000 15.9994 0 + 20002 MEMB 98 POPC O11 OSLP -0.570000 15.9994 0 + 20003 MEMB 98 POPC C1 CTL2 -0.800000E-01 12.0110 0 + 20004 MEMB 98 POPC HA HAL2 0.900000E-01 1.00800 0 + 20005 MEMB 98 POPC HB HAL2 0.900000E-01 1.00800 0 + 20006 MEMB 98 POPC C2 CTL1 0.170000 12.0110 0 + 20007 MEMB 98 POPC HS HAL1 0.900000E-01 1.00800 0 + 20008 MEMB 98 POPC O21 OSL -0.490000 15.9994 0 + 20009 MEMB 98 POPC C21 CL 0.900000 12.0110 0 + 20010 MEMB 98 POPC O22 OBL -0.630000 15.9994 0 + 20011 MEMB 98 POPC C22 CTL2 -0.220000 12.0110 0 + 20012 MEMB 98 POPC H2R HAL2 0.900000E-01 1.00800 0 + 20013 MEMB 98 POPC H2S HAL2 0.900000E-01 1.00800 0 + 20014 MEMB 98 POPC C3 CTL2 0.800000E-01 12.0110 0 + 20015 MEMB 98 POPC HX HAL2 0.900000E-01 1.00800 0 + 20016 MEMB 98 POPC HY HAL2 0.900000E-01 1.00800 0 + 20017 MEMB 98 POPC O31 OSL -0.490000 15.9994 0 + 20018 MEMB 98 POPC C31 CL 0.900000 12.0110 0 + 20019 MEMB 98 POPC O32 OBL -0.630000 15.9994 0 + 20020 MEMB 98 POPC C32 CTL2 -0.220000 12.0110 0 + 20021 MEMB 98 POPC H2X HAL2 0.900000E-01 1.00800 0 + 20022 MEMB 98 POPC H2Y HAL2 0.900000E-01 1.00800 0 + 20023 MEMB 98 POPC C23 CTL2 -0.180000 12.0110 0 + 20024 MEMB 98 POPC H3R HAL2 0.900000E-01 1.00800 0 + 20025 MEMB 98 POPC H3S HAL2 0.900000E-01 1.00800 0 + 20026 MEMB 98 POPC C24 CTL2 -0.180000 12.0110 0 + 20027 MEMB 98 POPC H4R HAL2 0.900000E-01 1.00800 0 + 20028 MEMB 98 POPC H4S HAL2 0.900000E-01 1.00800 0 + 20029 MEMB 98 POPC C25 CTL2 -0.180000 12.0110 0 + 20030 MEMB 98 POPC H5R HAL2 0.900000E-01 1.00800 0 + 20031 MEMB 98 POPC H5S HAL2 0.900000E-01 1.00800 0 + 20032 MEMB 98 POPC C26 CTL2 -0.180000 12.0110 0 + 20033 MEMB 98 POPC H6R HAL2 0.900000E-01 1.00800 0 + 20034 MEMB 98 POPC H6S HAL2 0.900000E-01 1.00800 0 + 20035 MEMB 98 POPC C27 CTL2 -0.180000 12.0110 0 + 20036 MEMB 98 POPC H7R HAL2 0.900000E-01 1.00800 0 + 20037 MEMB 98 POPC H7S HAL2 0.900000E-01 1.00800 0 + 20038 MEMB 98 POPC C28 CTL2 -0.180000 12.0110 0 + 20039 MEMB 98 POPC H8R HAL2 0.900000E-01 1.00800 0 + 20040 MEMB 98 POPC H8S HAL2 0.900000E-01 1.00800 0 + 20041 MEMB 98 POPC C29 CEL1 -0.150000 12.0110 0 + 20042 MEMB 98 POPC H91 HEL1 0.150000 1.00800 0 + 20043 MEMB 98 POPC C210 CEL1 -0.150000 12.0110 0 + 20044 MEMB 98 POPC H101 HEL1 0.150000 1.00800 0 + 20045 MEMB 98 POPC C211 CTL2 -0.180000 12.0110 0 + 20046 MEMB 98 POPC H11R HAL2 0.900000E-01 1.00800 0 + 20047 MEMB 98 POPC H11S HAL2 0.900000E-01 1.00800 0 + 20048 MEMB 98 POPC C212 CTL2 -0.180000 12.0110 0 + 20049 MEMB 98 POPC H12R HAL2 0.900000E-01 1.00800 0 + 20050 MEMB 98 POPC H12S HAL2 0.900000E-01 1.00800 0 + 20051 MEMB 98 POPC C213 CTL2 -0.180000 12.0110 0 + 20052 MEMB 98 POPC H13R HAL2 0.900000E-01 1.00800 0 + 20053 MEMB 98 POPC H13S HAL2 0.900000E-01 1.00800 0 + 20054 MEMB 98 POPC C214 CTL2 -0.180000 12.0110 0 + 20055 MEMB 98 POPC H14R HAL2 0.900000E-01 1.00800 0 + 20056 MEMB 98 POPC H14S HAL2 0.900000E-01 1.00800 0 + 20057 MEMB 98 POPC C215 CTL2 -0.180000 12.0110 0 + 20058 MEMB 98 POPC H15R HAL2 0.900000E-01 1.00800 0 + 20059 MEMB 98 POPC H15S HAL2 0.900000E-01 1.00800 0 + 20060 MEMB 98 POPC C216 CTL2 -0.180000 12.0110 0 + 20061 MEMB 98 POPC H16R HAL2 0.900000E-01 1.00800 0 + 20062 MEMB 98 POPC H16S HAL2 0.900000E-01 1.00800 0 + 20063 MEMB 98 POPC C217 CTL2 -0.180000 12.0110 0 + 20064 MEMB 98 POPC H17R HAL2 0.900000E-01 1.00800 0 + 20065 MEMB 98 POPC H17S HAL2 0.900000E-01 1.00800 0 + 20066 MEMB 98 POPC C218 CTL3 -0.270000 12.0110 0 + 20067 MEMB 98 POPC H18R HAL3 0.900000E-01 1.00800 0 + 20068 MEMB 98 POPC H18S HAL3 0.900000E-01 1.00800 0 + 20069 MEMB 98 POPC H18T HAL3 0.900000E-01 1.00800 0 + 20070 MEMB 98 POPC C33 CTL2 -0.180000 12.0110 0 + 20071 MEMB 98 POPC H3X HAL2 0.900000E-01 1.00800 0 + 20072 MEMB 98 POPC H3Y HAL2 0.900000E-01 1.00800 0 + 20073 MEMB 98 POPC C34 CTL2 -0.180000 12.0110 0 + 20074 MEMB 98 POPC H4X HAL2 0.900000E-01 1.00800 0 + 20075 MEMB 98 POPC H4Y HAL2 0.900000E-01 1.00800 0 + 20076 MEMB 98 POPC C35 CTL2 -0.180000 12.0110 0 + 20077 MEMB 98 POPC H5X HAL2 0.900000E-01 1.00800 0 + 20078 MEMB 98 POPC H5Y HAL2 0.900000E-01 1.00800 0 + 20079 MEMB 98 POPC C36 CTL2 -0.180000 12.0110 0 + 20080 MEMB 98 POPC H6X HAL2 0.900000E-01 1.00800 0 + 20081 MEMB 98 POPC H6Y HAL2 0.900000E-01 1.00800 0 + 20082 MEMB 98 POPC C37 CTL2 -0.180000 12.0110 0 + 20083 MEMB 98 POPC H7X HAL2 0.900000E-01 1.00800 0 + 20084 MEMB 98 POPC H7Y HAL2 0.900000E-01 1.00800 0 + 20085 MEMB 98 POPC C38 CTL2 -0.180000 12.0110 0 + 20086 MEMB 98 POPC H8X HAL2 0.900000E-01 1.00800 0 + 20087 MEMB 98 POPC H8Y HAL2 0.900000E-01 1.00800 0 + 20088 MEMB 98 POPC C39 CTL2 -0.180000 12.0110 0 + 20089 MEMB 98 POPC H9X HAL2 0.900000E-01 1.00800 0 + 20090 MEMB 98 POPC H9Y HAL2 0.900000E-01 1.00800 0 + 20091 MEMB 98 POPC C310 CTL2 -0.180000 12.0110 0 + 20092 MEMB 98 POPC H10X HAL2 0.900000E-01 1.00800 0 + 20093 MEMB 98 POPC H10Y HAL2 0.900000E-01 1.00800 0 + 20094 MEMB 98 POPC C311 CTL2 -0.180000 12.0110 0 + 20095 MEMB 98 POPC H11X HAL2 0.900000E-01 1.00800 0 + 20096 MEMB 98 POPC H11Y HAL2 0.900000E-01 1.00800 0 + 20097 MEMB 98 POPC C312 CTL2 -0.180000 12.0110 0 + 20098 MEMB 98 POPC H12X HAL2 0.900000E-01 1.00800 0 + 20099 MEMB 98 POPC H12Y HAL2 0.900000E-01 1.00800 0 + 20100 MEMB 98 POPC C313 CTL2 -0.180000 12.0110 0 + 20101 MEMB 98 POPC H13X HAL2 0.900000E-01 1.00800 0 + 20102 MEMB 98 POPC H13Y HAL2 0.900000E-01 1.00800 0 + 20103 MEMB 98 POPC C314 CTL2 -0.180000 12.0110 0 + 20104 MEMB 98 POPC H14X HAL2 0.900000E-01 1.00800 0 + 20105 MEMB 98 POPC H14Y HAL2 0.900000E-01 1.00800 0 + 20106 MEMB 98 POPC C315 CTL2 -0.180000 12.0110 0 + 20107 MEMB 98 POPC H15X HAL2 0.900000E-01 1.00800 0 + 20108 MEMB 98 POPC H15Y HAL2 0.900000E-01 1.00800 0 + 20109 MEMB 98 POPC C316 CTL3 -0.270000 12.0110 0 + 20110 MEMB 98 POPC H16X HAL3 0.900000E-01 1.00800 0 + 20111 MEMB 98 POPC H16Y HAL3 0.900000E-01 1.00800 0 + 20112 MEMB 98 POPC H16Z HAL3 0.900000E-01 1.00800 0 + 20113 MEMB 99 POPC N NTL -0.600000 14.0070 0 + 20114 MEMB 99 POPC C12 CTL2 -0.100000 12.0110 0 + 20115 MEMB 99 POPC H12A HL 0.250000 1.00800 0 + 20116 MEMB 99 POPC H12B HL 0.250000 1.00800 0 + 20117 MEMB 99 POPC C13 CTL5 -0.350000 12.0110 0 + 20118 MEMB 99 POPC H13A HL 0.250000 1.00800 0 + 20119 MEMB 99 POPC H13B HL 0.250000 1.00800 0 + 20120 MEMB 99 POPC H13C HL 0.250000 1.00800 0 + 20121 MEMB 99 POPC C14 CTL5 -0.350000 12.0110 0 + 20122 MEMB 99 POPC H14A HL 0.250000 1.00800 0 + 20123 MEMB 99 POPC H14B HL 0.250000 1.00800 0 + 20124 MEMB 99 POPC H14C HL 0.250000 1.00800 0 + 20125 MEMB 99 POPC C15 CTL5 -0.350000 12.0110 0 + 20126 MEMB 99 POPC H15A HL 0.250000 1.00800 0 + 20127 MEMB 99 POPC H15B HL 0.250000 1.00800 0 + 20128 MEMB 99 POPC H15C HL 0.250000 1.00800 0 + 20129 MEMB 99 POPC C11 CTL2 -0.800000E-01 12.0110 0 + 20130 MEMB 99 POPC H11A HAL2 0.900000E-01 1.00800 0 + 20131 MEMB 99 POPC H11B HAL2 0.900000E-01 1.00800 0 + 20132 MEMB 99 POPC P PL 1.50000 30.9740 0 + 20133 MEMB 99 POPC O13 O2L -0.780000 15.9994 0 + 20134 MEMB 99 POPC O14 O2L -0.780000 15.9994 0 + 20135 MEMB 99 POPC O12 OSLP -0.570000 15.9994 0 + 20136 MEMB 99 POPC O11 OSLP -0.570000 15.9994 0 + 20137 MEMB 99 POPC C1 CTL2 -0.800000E-01 12.0110 0 + 20138 MEMB 99 POPC HA HAL2 0.900000E-01 1.00800 0 + 20139 MEMB 99 POPC HB HAL2 0.900000E-01 1.00800 0 + 20140 MEMB 99 POPC C2 CTL1 0.170000 12.0110 0 + 20141 MEMB 99 POPC HS HAL1 0.900000E-01 1.00800 0 + 20142 MEMB 99 POPC O21 OSL -0.490000 15.9994 0 + 20143 MEMB 99 POPC C21 CL 0.900000 12.0110 0 + 20144 MEMB 99 POPC O22 OBL -0.630000 15.9994 0 + 20145 MEMB 99 POPC C22 CTL2 -0.220000 12.0110 0 + 20146 MEMB 99 POPC H2R HAL2 0.900000E-01 1.00800 0 + 20147 MEMB 99 POPC H2S HAL2 0.900000E-01 1.00800 0 + 20148 MEMB 99 POPC C3 CTL2 0.800000E-01 12.0110 0 + 20149 MEMB 99 POPC HX HAL2 0.900000E-01 1.00800 0 + 20150 MEMB 99 POPC HY HAL2 0.900000E-01 1.00800 0 + 20151 MEMB 99 POPC O31 OSL -0.490000 15.9994 0 + 20152 MEMB 99 POPC C31 CL 0.900000 12.0110 0 + 20153 MEMB 99 POPC O32 OBL -0.630000 15.9994 0 + 20154 MEMB 99 POPC C32 CTL2 -0.220000 12.0110 0 + 20155 MEMB 99 POPC H2X HAL2 0.900000E-01 1.00800 0 + 20156 MEMB 99 POPC H2Y HAL2 0.900000E-01 1.00800 0 + 20157 MEMB 99 POPC C23 CTL2 -0.180000 12.0110 0 + 20158 MEMB 99 POPC H3R HAL2 0.900000E-01 1.00800 0 + 20159 MEMB 99 POPC H3S HAL2 0.900000E-01 1.00800 0 + 20160 MEMB 99 POPC C24 CTL2 -0.180000 12.0110 0 + 20161 MEMB 99 POPC H4R HAL2 0.900000E-01 1.00800 0 + 20162 MEMB 99 POPC H4S HAL2 0.900000E-01 1.00800 0 + 20163 MEMB 99 POPC C25 CTL2 -0.180000 12.0110 0 + 20164 MEMB 99 POPC H5R HAL2 0.900000E-01 1.00800 0 + 20165 MEMB 99 POPC H5S HAL2 0.900000E-01 1.00800 0 + 20166 MEMB 99 POPC C26 CTL2 -0.180000 12.0110 0 + 20167 MEMB 99 POPC H6R HAL2 0.900000E-01 1.00800 0 + 20168 MEMB 99 POPC H6S HAL2 0.900000E-01 1.00800 0 + 20169 MEMB 99 POPC C27 CTL2 -0.180000 12.0110 0 + 20170 MEMB 99 POPC H7R HAL2 0.900000E-01 1.00800 0 + 20171 MEMB 99 POPC H7S HAL2 0.900000E-01 1.00800 0 + 20172 MEMB 99 POPC C28 CTL2 -0.180000 12.0110 0 + 20173 MEMB 99 POPC H8R HAL2 0.900000E-01 1.00800 0 + 20174 MEMB 99 POPC H8S HAL2 0.900000E-01 1.00800 0 + 20175 MEMB 99 POPC C29 CEL1 -0.150000 12.0110 0 + 20176 MEMB 99 POPC H91 HEL1 0.150000 1.00800 0 + 20177 MEMB 99 POPC C210 CEL1 -0.150000 12.0110 0 + 20178 MEMB 99 POPC H101 HEL1 0.150000 1.00800 0 + 20179 MEMB 99 POPC C211 CTL2 -0.180000 12.0110 0 + 20180 MEMB 99 POPC H11R HAL2 0.900000E-01 1.00800 0 + 20181 MEMB 99 POPC H11S HAL2 0.900000E-01 1.00800 0 + 20182 MEMB 99 POPC C212 CTL2 -0.180000 12.0110 0 + 20183 MEMB 99 POPC H12R HAL2 0.900000E-01 1.00800 0 + 20184 MEMB 99 POPC H12S HAL2 0.900000E-01 1.00800 0 + 20185 MEMB 99 POPC C213 CTL2 -0.180000 12.0110 0 + 20186 MEMB 99 POPC H13R HAL2 0.900000E-01 1.00800 0 + 20187 MEMB 99 POPC H13S HAL2 0.900000E-01 1.00800 0 + 20188 MEMB 99 POPC C214 CTL2 -0.180000 12.0110 0 + 20189 MEMB 99 POPC H14R HAL2 0.900000E-01 1.00800 0 + 20190 MEMB 99 POPC H14S HAL2 0.900000E-01 1.00800 0 + 20191 MEMB 99 POPC C215 CTL2 -0.180000 12.0110 0 + 20192 MEMB 99 POPC H15R HAL2 0.900000E-01 1.00800 0 + 20193 MEMB 99 POPC H15S HAL2 0.900000E-01 1.00800 0 + 20194 MEMB 99 POPC C216 CTL2 -0.180000 12.0110 0 + 20195 MEMB 99 POPC H16R HAL2 0.900000E-01 1.00800 0 + 20196 MEMB 99 POPC H16S HAL2 0.900000E-01 1.00800 0 + 20197 MEMB 99 POPC C217 CTL2 -0.180000 12.0110 0 + 20198 MEMB 99 POPC H17R HAL2 0.900000E-01 1.00800 0 + 20199 MEMB 99 POPC H17S HAL2 0.900000E-01 1.00800 0 + 20200 MEMB 99 POPC C218 CTL3 -0.270000 12.0110 0 + 20201 MEMB 99 POPC H18R HAL3 0.900000E-01 1.00800 0 + 20202 MEMB 99 POPC H18S HAL3 0.900000E-01 1.00800 0 + 20203 MEMB 99 POPC H18T HAL3 0.900000E-01 1.00800 0 + 20204 MEMB 99 POPC C33 CTL2 -0.180000 12.0110 0 + 20205 MEMB 99 POPC H3X HAL2 0.900000E-01 1.00800 0 + 20206 MEMB 99 POPC H3Y HAL2 0.900000E-01 1.00800 0 + 20207 MEMB 99 POPC C34 CTL2 -0.180000 12.0110 0 + 20208 MEMB 99 POPC H4X HAL2 0.900000E-01 1.00800 0 + 20209 MEMB 99 POPC H4Y HAL2 0.900000E-01 1.00800 0 + 20210 MEMB 99 POPC C35 CTL2 -0.180000 12.0110 0 + 20211 MEMB 99 POPC H5X HAL2 0.900000E-01 1.00800 0 + 20212 MEMB 99 POPC H5Y HAL2 0.900000E-01 1.00800 0 + 20213 MEMB 99 POPC C36 CTL2 -0.180000 12.0110 0 + 20214 MEMB 99 POPC H6X HAL2 0.900000E-01 1.00800 0 + 20215 MEMB 99 POPC H6Y HAL2 0.900000E-01 1.00800 0 + 20216 MEMB 99 POPC C37 CTL2 -0.180000 12.0110 0 + 20217 MEMB 99 POPC H7X HAL2 0.900000E-01 1.00800 0 + 20218 MEMB 99 POPC H7Y HAL2 0.900000E-01 1.00800 0 + 20219 MEMB 99 POPC C38 CTL2 -0.180000 12.0110 0 + 20220 MEMB 99 POPC H8X HAL2 0.900000E-01 1.00800 0 + 20221 MEMB 99 POPC H8Y HAL2 0.900000E-01 1.00800 0 + 20222 MEMB 99 POPC C39 CTL2 -0.180000 12.0110 0 + 20223 MEMB 99 POPC H9X HAL2 0.900000E-01 1.00800 0 + 20224 MEMB 99 POPC H9Y HAL2 0.900000E-01 1.00800 0 + 20225 MEMB 99 POPC C310 CTL2 -0.180000 12.0110 0 + 20226 MEMB 99 POPC H10X HAL2 0.900000E-01 1.00800 0 + 20227 MEMB 99 POPC H10Y HAL2 0.900000E-01 1.00800 0 + 20228 MEMB 99 POPC C311 CTL2 -0.180000 12.0110 0 + 20229 MEMB 99 POPC H11X HAL2 0.900000E-01 1.00800 0 + 20230 MEMB 99 POPC H11Y HAL2 0.900000E-01 1.00800 0 + 20231 MEMB 99 POPC C312 CTL2 -0.180000 12.0110 0 + 20232 MEMB 99 POPC H12X HAL2 0.900000E-01 1.00800 0 + 20233 MEMB 99 POPC H12Y HAL2 0.900000E-01 1.00800 0 + 20234 MEMB 99 POPC C313 CTL2 -0.180000 12.0110 0 + 20235 MEMB 99 POPC H13X HAL2 0.900000E-01 1.00800 0 + 20236 MEMB 99 POPC H13Y HAL2 0.900000E-01 1.00800 0 + 20237 MEMB 99 POPC C314 CTL2 -0.180000 12.0110 0 + 20238 MEMB 99 POPC H14X HAL2 0.900000E-01 1.00800 0 + 20239 MEMB 99 POPC H14Y HAL2 0.900000E-01 1.00800 0 + 20240 MEMB 99 POPC C315 CTL2 -0.180000 12.0110 0 + 20241 MEMB 99 POPC H15X HAL2 0.900000E-01 1.00800 0 + 20242 MEMB 99 POPC H15Y HAL2 0.900000E-01 1.00800 0 + 20243 MEMB 99 POPC C316 CTL3 -0.270000 12.0110 0 + 20244 MEMB 99 POPC H16X HAL3 0.900000E-01 1.00800 0 + 20245 MEMB 99 POPC H16Y HAL3 0.900000E-01 1.00800 0 + 20246 MEMB 99 POPC H16Z HAL3 0.900000E-01 1.00800 0 + 20247 MEMB 100 POPC N NTL -0.600000 14.0070 0 + 20248 MEMB 100 POPC C12 CTL2 -0.100000 12.0110 0 + 20249 MEMB 100 POPC H12A HL 0.250000 1.00800 0 + 20250 MEMB 100 POPC H12B HL 0.250000 1.00800 0 + 20251 MEMB 100 POPC C13 CTL5 -0.350000 12.0110 0 + 20252 MEMB 100 POPC H13A HL 0.250000 1.00800 0 + 20253 MEMB 100 POPC H13B HL 0.250000 1.00800 0 + 20254 MEMB 100 POPC H13C HL 0.250000 1.00800 0 + 20255 MEMB 100 POPC C14 CTL5 -0.350000 12.0110 0 + 20256 MEMB 100 POPC H14A HL 0.250000 1.00800 0 + 20257 MEMB 100 POPC H14B HL 0.250000 1.00800 0 + 20258 MEMB 100 POPC H14C HL 0.250000 1.00800 0 + 20259 MEMB 100 POPC C15 CTL5 -0.350000 12.0110 0 + 20260 MEMB 100 POPC H15A HL 0.250000 1.00800 0 + 20261 MEMB 100 POPC H15B HL 0.250000 1.00800 0 + 20262 MEMB 100 POPC H15C HL 0.250000 1.00800 0 + 20263 MEMB 100 POPC C11 CTL2 -0.800000E-01 12.0110 0 + 20264 MEMB 100 POPC H11A HAL2 0.900000E-01 1.00800 0 + 20265 MEMB 100 POPC H11B HAL2 0.900000E-01 1.00800 0 + 20266 MEMB 100 POPC P PL 1.50000 30.9740 0 + 20267 MEMB 100 POPC O13 O2L -0.780000 15.9994 0 + 20268 MEMB 100 POPC O14 O2L -0.780000 15.9994 0 + 20269 MEMB 100 POPC O12 OSLP -0.570000 15.9994 0 + 20270 MEMB 100 POPC O11 OSLP -0.570000 15.9994 0 + 20271 MEMB 100 POPC C1 CTL2 -0.800000E-01 12.0110 0 + 20272 MEMB 100 POPC HA HAL2 0.900000E-01 1.00800 0 + 20273 MEMB 100 POPC HB HAL2 0.900000E-01 1.00800 0 + 20274 MEMB 100 POPC C2 CTL1 0.170000 12.0110 0 + 20275 MEMB 100 POPC HS HAL1 0.900000E-01 1.00800 0 + 20276 MEMB 100 POPC O21 OSL -0.490000 15.9994 0 + 20277 MEMB 100 POPC C21 CL 0.900000 12.0110 0 + 20278 MEMB 100 POPC O22 OBL -0.630000 15.9994 0 + 20279 MEMB 100 POPC C22 CTL2 -0.220000 12.0110 0 + 20280 MEMB 100 POPC H2R HAL2 0.900000E-01 1.00800 0 + 20281 MEMB 100 POPC H2S HAL2 0.900000E-01 1.00800 0 + 20282 MEMB 100 POPC C3 CTL2 0.800000E-01 12.0110 0 + 20283 MEMB 100 POPC HX HAL2 0.900000E-01 1.00800 0 + 20284 MEMB 100 POPC HY HAL2 0.900000E-01 1.00800 0 + 20285 MEMB 100 POPC O31 OSL -0.490000 15.9994 0 + 20286 MEMB 100 POPC C31 CL 0.900000 12.0110 0 + 20287 MEMB 100 POPC O32 OBL -0.630000 15.9994 0 + 20288 MEMB 100 POPC C32 CTL2 -0.220000 12.0110 0 + 20289 MEMB 100 POPC H2X HAL2 0.900000E-01 1.00800 0 + 20290 MEMB 100 POPC H2Y HAL2 0.900000E-01 1.00800 0 + 20291 MEMB 100 POPC C23 CTL2 -0.180000 12.0110 0 + 20292 MEMB 100 POPC H3R HAL2 0.900000E-01 1.00800 0 + 20293 MEMB 100 POPC H3S HAL2 0.900000E-01 1.00800 0 + 20294 MEMB 100 POPC C24 CTL2 -0.180000 12.0110 0 + 20295 MEMB 100 POPC H4R HAL2 0.900000E-01 1.00800 0 + 20296 MEMB 100 POPC H4S HAL2 0.900000E-01 1.00800 0 + 20297 MEMB 100 POPC C25 CTL2 -0.180000 12.0110 0 + 20298 MEMB 100 POPC H5R HAL2 0.900000E-01 1.00800 0 + 20299 MEMB 100 POPC H5S HAL2 0.900000E-01 1.00800 0 + 20300 MEMB 100 POPC C26 CTL2 -0.180000 12.0110 0 + 20301 MEMB 100 POPC H6R HAL2 0.900000E-01 1.00800 0 + 20302 MEMB 100 POPC H6S HAL2 0.900000E-01 1.00800 0 + 20303 MEMB 100 POPC C27 CTL2 -0.180000 12.0110 0 + 20304 MEMB 100 POPC H7R HAL2 0.900000E-01 1.00800 0 + 20305 MEMB 100 POPC H7S HAL2 0.900000E-01 1.00800 0 + 20306 MEMB 100 POPC C28 CTL2 -0.180000 12.0110 0 + 20307 MEMB 100 POPC H8R HAL2 0.900000E-01 1.00800 0 + 20308 MEMB 100 POPC H8S HAL2 0.900000E-01 1.00800 0 + 20309 MEMB 100 POPC C29 CEL1 -0.150000 12.0110 0 + 20310 MEMB 100 POPC H91 HEL1 0.150000 1.00800 0 + 20311 MEMB 100 POPC C210 CEL1 -0.150000 12.0110 0 + 20312 MEMB 100 POPC H101 HEL1 0.150000 1.00800 0 + 20313 MEMB 100 POPC C211 CTL2 -0.180000 12.0110 0 + 20314 MEMB 100 POPC H11R HAL2 0.900000E-01 1.00800 0 + 20315 MEMB 100 POPC H11S HAL2 0.900000E-01 1.00800 0 + 20316 MEMB 100 POPC C212 CTL2 -0.180000 12.0110 0 + 20317 MEMB 100 POPC H12R HAL2 0.900000E-01 1.00800 0 + 20318 MEMB 100 POPC H12S HAL2 0.900000E-01 1.00800 0 + 20319 MEMB 100 POPC C213 CTL2 -0.180000 12.0110 0 + 20320 MEMB 100 POPC H13R HAL2 0.900000E-01 1.00800 0 + 20321 MEMB 100 POPC H13S HAL2 0.900000E-01 1.00800 0 + 20322 MEMB 100 POPC C214 CTL2 -0.180000 12.0110 0 + 20323 MEMB 100 POPC H14R HAL2 0.900000E-01 1.00800 0 + 20324 MEMB 100 POPC H14S HAL2 0.900000E-01 1.00800 0 + 20325 MEMB 100 POPC C215 CTL2 -0.180000 12.0110 0 + 20326 MEMB 100 POPC H15R HAL2 0.900000E-01 1.00800 0 + 20327 MEMB 100 POPC H15S HAL2 0.900000E-01 1.00800 0 + 20328 MEMB 100 POPC C216 CTL2 -0.180000 12.0110 0 + 20329 MEMB 100 POPC H16R HAL2 0.900000E-01 1.00800 0 + 20330 MEMB 100 POPC H16S HAL2 0.900000E-01 1.00800 0 + 20331 MEMB 100 POPC C217 CTL2 -0.180000 12.0110 0 + 20332 MEMB 100 POPC H17R HAL2 0.900000E-01 1.00800 0 + 20333 MEMB 100 POPC H17S HAL2 0.900000E-01 1.00800 0 + 20334 MEMB 100 POPC C218 CTL3 -0.270000 12.0110 0 + 20335 MEMB 100 POPC H18R HAL3 0.900000E-01 1.00800 0 + 20336 MEMB 100 POPC H18S HAL3 0.900000E-01 1.00800 0 + 20337 MEMB 100 POPC H18T HAL3 0.900000E-01 1.00800 0 + 20338 MEMB 100 POPC C33 CTL2 -0.180000 12.0110 0 + 20339 MEMB 100 POPC H3X HAL2 0.900000E-01 1.00800 0 + 20340 MEMB 100 POPC H3Y HAL2 0.900000E-01 1.00800 0 + 20341 MEMB 100 POPC C34 CTL2 -0.180000 12.0110 0 + 20342 MEMB 100 POPC H4X HAL2 0.900000E-01 1.00800 0 + 20343 MEMB 100 POPC H4Y HAL2 0.900000E-01 1.00800 0 + 20344 MEMB 100 POPC C35 CTL2 -0.180000 12.0110 0 + 20345 MEMB 100 POPC H5X HAL2 0.900000E-01 1.00800 0 + 20346 MEMB 100 POPC H5Y HAL2 0.900000E-01 1.00800 0 + 20347 MEMB 100 POPC C36 CTL2 -0.180000 12.0110 0 + 20348 MEMB 100 POPC H6X HAL2 0.900000E-01 1.00800 0 + 20349 MEMB 100 POPC H6Y HAL2 0.900000E-01 1.00800 0 + 20350 MEMB 100 POPC C37 CTL2 -0.180000 12.0110 0 + 20351 MEMB 100 POPC H7X HAL2 0.900000E-01 1.00800 0 + 20352 MEMB 100 POPC H7Y HAL2 0.900000E-01 1.00800 0 + 20353 MEMB 100 POPC C38 CTL2 -0.180000 12.0110 0 + 20354 MEMB 100 POPC H8X HAL2 0.900000E-01 1.00800 0 + 20355 MEMB 100 POPC H8Y HAL2 0.900000E-01 1.00800 0 + 20356 MEMB 100 POPC C39 CTL2 -0.180000 12.0110 0 + 20357 MEMB 100 POPC H9X HAL2 0.900000E-01 1.00800 0 + 20358 MEMB 100 POPC H9Y HAL2 0.900000E-01 1.00800 0 + 20359 MEMB 100 POPC C310 CTL2 -0.180000 12.0110 0 + 20360 MEMB 100 POPC H10X HAL2 0.900000E-01 1.00800 0 + 20361 MEMB 100 POPC H10Y HAL2 0.900000E-01 1.00800 0 + 20362 MEMB 100 POPC C311 CTL2 -0.180000 12.0110 0 + 20363 MEMB 100 POPC H11X HAL2 0.900000E-01 1.00800 0 + 20364 MEMB 100 POPC H11Y HAL2 0.900000E-01 1.00800 0 + 20365 MEMB 100 POPC C312 CTL2 -0.180000 12.0110 0 + 20366 MEMB 100 POPC H12X HAL2 0.900000E-01 1.00800 0 + 20367 MEMB 100 POPC H12Y HAL2 0.900000E-01 1.00800 0 + 20368 MEMB 100 POPC C313 CTL2 -0.180000 12.0110 0 + 20369 MEMB 100 POPC H13X HAL2 0.900000E-01 1.00800 0 + 20370 MEMB 100 POPC H13Y HAL2 0.900000E-01 1.00800 0 + 20371 MEMB 100 POPC C314 CTL2 -0.180000 12.0110 0 + 20372 MEMB 100 POPC H14X HAL2 0.900000E-01 1.00800 0 + 20373 MEMB 100 POPC H14Y HAL2 0.900000E-01 1.00800 0 + 20374 MEMB 100 POPC C315 CTL2 -0.180000 12.0110 0 + 20375 MEMB 100 POPC H15X HAL2 0.900000E-01 1.00800 0 + 20376 MEMB 100 POPC H15Y HAL2 0.900000E-01 1.00800 0 + 20377 MEMB 100 POPC C316 CTL3 -0.270000 12.0110 0 + 20378 MEMB 100 POPC H16X HAL3 0.900000E-01 1.00800 0 + 20379 MEMB 100 POPC H16Y HAL3 0.900000E-01 1.00800 0 + 20380 MEMB 100 POPC H16Z HAL3 0.900000E-01 1.00800 0 + 20381 MEMB 101 POPC N NTL -0.600000 14.0070 0 + 20382 MEMB 101 POPC C12 CTL2 -0.100000 12.0110 0 + 20383 MEMB 101 POPC H12A HL 0.250000 1.00800 0 + 20384 MEMB 101 POPC H12B HL 0.250000 1.00800 0 + 20385 MEMB 101 POPC C13 CTL5 -0.350000 12.0110 0 + 20386 MEMB 101 POPC H13A HL 0.250000 1.00800 0 + 20387 MEMB 101 POPC H13B HL 0.250000 1.00800 0 + 20388 MEMB 101 POPC H13C HL 0.250000 1.00800 0 + 20389 MEMB 101 POPC C14 CTL5 -0.350000 12.0110 0 + 20390 MEMB 101 POPC H14A HL 0.250000 1.00800 0 + 20391 MEMB 101 POPC H14B HL 0.250000 1.00800 0 + 20392 MEMB 101 POPC H14C HL 0.250000 1.00800 0 + 20393 MEMB 101 POPC C15 CTL5 -0.350000 12.0110 0 + 20394 MEMB 101 POPC H15A HL 0.250000 1.00800 0 + 20395 MEMB 101 POPC H15B HL 0.250000 1.00800 0 + 20396 MEMB 101 POPC H15C HL 0.250000 1.00800 0 + 20397 MEMB 101 POPC C11 CTL2 -0.800000E-01 12.0110 0 + 20398 MEMB 101 POPC H11A HAL2 0.900000E-01 1.00800 0 + 20399 MEMB 101 POPC H11B HAL2 0.900000E-01 1.00800 0 + 20400 MEMB 101 POPC P PL 1.50000 30.9740 0 + 20401 MEMB 101 POPC O13 O2L -0.780000 15.9994 0 + 20402 MEMB 101 POPC O14 O2L -0.780000 15.9994 0 + 20403 MEMB 101 POPC O12 OSLP -0.570000 15.9994 0 + 20404 MEMB 101 POPC O11 OSLP -0.570000 15.9994 0 + 20405 MEMB 101 POPC C1 CTL2 -0.800000E-01 12.0110 0 + 20406 MEMB 101 POPC HA HAL2 0.900000E-01 1.00800 0 + 20407 MEMB 101 POPC HB HAL2 0.900000E-01 1.00800 0 + 20408 MEMB 101 POPC C2 CTL1 0.170000 12.0110 0 + 20409 MEMB 101 POPC HS HAL1 0.900000E-01 1.00800 0 + 20410 MEMB 101 POPC O21 OSL -0.490000 15.9994 0 + 20411 MEMB 101 POPC C21 CL 0.900000 12.0110 0 + 20412 MEMB 101 POPC O22 OBL -0.630000 15.9994 0 + 20413 MEMB 101 POPC C22 CTL2 -0.220000 12.0110 0 + 20414 MEMB 101 POPC H2R HAL2 0.900000E-01 1.00800 0 + 20415 MEMB 101 POPC H2S HAL2 0.900000E-01 1.00800 0 + 20416 MEMB 101 POPC C3 CTL2 0.800000E-01 12.0110 0 + 20417 MEMB 101 POPC HX HAL2 0.900000E-01 1.00800 0 + 20418 MEMB 101 POPC HY HAL2 0.900000E-01 1.00800 0 + 20419 MEMB 101 POPC O31 OSL -0.490000 15.9994 0 + 20420 MEMB 101 POPC C31 CL 0.900000 12.0110 0 + 20421 MEMB 101 POPC O32 OBL -0.630000 15.9994 0 + 20422 MEMB 101 POPC C32 CTL2 -0.220000 12.0110 0 + 20423 MEMB 101 POPC H2X HAL2 0.900000E-01 1.00800 0 + 20424 MEMB 101 POPC H2Y HAL2 0.900000E-01 1.00800 0 + 20425 MEMB 101 POPC C23 CTL2 -0.180000 12.0110 0 + 20426 MEMB 101 POPC H3R HAL2 0.900000E-01 1.00800 0 + 20427 MEMB 101 POPC H3S HAL2 0.900000E-01 1.00800 0 + 20428 MEMB 101 POPC C24 CTL2 -0.180000 12.0110 0 + 20429 MEMB 101 POPC H4R HAL2 0.900000E-01 1.00800 0 + 20430 MEMB 101 POPC H4S HAL2 0.900000E-01 1.00800 0 + 20431 MEMB 101 POPC C25 CTL2 -0.180000 12.0110 0 + 20432 MEMB 101 POPC H5R HAL2 0.900000E-01 1.00800 0 + 20433 MEMB 101 POPC H5S HAL2 0.900000E-01 1.00800 0 + 20434 MEMB 101 POPC C26 CTL2 -0.180000 12.0110 0 + 20435 MEMB 101 POPC H6R HAL2 0.900000E-01 1.00800 0 + 20436 MEMB 101 POPC H6S HAL2 0.900000E-01 1.00800 0 + 20437 MEMB 101 POPC C27 CTL2 -0.180000 12.0110 0 + 20438 MEMB 101 POPC H7R HAL2 0.900000E-01 1.00800 0 + 20439 MEMB 101 POPC H7S HAL2 0.900000E-01 1.00800 0 + 20440 MEMB 101 POPC C28 CTL2 -0.180000 12.0110 0 + 20441 MEMB 101 POPC H8R HAL2 0.900000E-01 1.00800 0 + 20442 MEMB 101 POPC H8S HAL2 0.900000E-01 1.00800 0 + 20443 MEMB 101 POPC C29 CEL1 -0.150000 12.0110 0 + 20444 MEMB 101 POPC H91 HEL1 0.150000 1.00800 0 + 20445 MEMB 101 POPC C210 CEL1 -0.150000 12.0110 0 + 20446 MEMB 101 POPC H101 HEL1 0.150000 1.00800 0 + 20447 MEMB 101 POPC C211 CTL2 -0.180000 12.0110 0 + 20448 MEMB 101 POPC H11R HAL2 0.900000E-01 1.00800 0 + 20449 MEMB 101 POPC H11S HAL2 0.900000E-01 1.00800 0 + 20450 MEMB 101 POPC C212 CTL2 -0.180000 12.0110 0 + 20451 MEMB 101 POPC H12R HAL2 0.900000E-01 1.00800 0 + 20452 MEMB 101 POPC H12S HAL2 0.900000E-01 1.00800 0 + 20453 MEMB 101 POPC C213 CTL2 -0.180000 12.0110 0 + 20454 MEMB 101 POPC H13R HAL2 0.900000E-01 1.00800 0 + 20455 MEMB 101 POPC H13S HAL2 0.900000E-01 1.00800 0 + 20456 MEMB 101 POPC C214 CTL2 -0.180000 12.0110 0 + 20457 MEMB 101 POPC H14R HAL2 0.900000E-01 1.00800 0 + 20458 MEMB 101 POPC H14S HAL2 0.900000E-01 1.00800 0 + 20459 MEMB 101 POPC C215 CTL2 -0.180000 12.0110 0 + 20460 MEMB 101 POPC H15R HAL2 0.900000E-01 1.00800 0 + 20461 MEMB 101 POPC H15S HAL2 0.900000E-01 1.00800 0 + 20462 MEMB 101 POPC C216 CTL2 -0.180000 12.0110 0 + 20463 MEMB 101 POPC H16R HAL2 0.900000E-01 1.00800 0 + 20464 MEMB 101 POPC H16S HAL2 0.900000E-01 1.00800 0 + 20465 MEMB 101 POPC C217 CTL2 -0.180000 12.0110 0 + 20466 MEMB 101 POPC H17R HAL2 0.900000E-01 1.00800 0 + 20467 MEMB 101 POPC H17S HAL2 0.900000E-01 1.00800 0 + 20468 MEMB 101 POPC C218 CTL3 -0.270000 12.0110 0 + 20469 MEMB 101 POPC H18R HAL3 0.900000E-01 1.00800 0 + 20470 MEMB 101 POPC H18S HAL3 0.900000E-01 1.00800 0 + 20471 MEMB 101 POPC H18T HAL3 0.900000E-01 1.00800 0 + 20472 MEMB 101 POPC C33 CTL2 -0.180000 12.0110 0 + 20473 MEMB 101 POPC H3X HAL2 0.900000E-01 1.00800 0 + 20474 MEMB 101 POPC H3Y HAL2 0.900000E-01 1.00800 0 + 20475 MEMB 101 POPC C34 CTL2 -0.180000 12.0110 0 + 20476 MEMB 101 POPC H4X HAL2 0.900000E-01 1.00800 0 + 20477 MEMB 101 POPC H4Y HAL2 0.900000E-01 1.00800 0 + 20478 MEMB 101 POPC C35 CTL2 -0.180000 12.0110 0 + 20479 MEMB 101 POPC H5X HAL2 0.900000E-01 1.00800 0 + 20480 MEMB 101 POPC H5Y HAL2 0.900000E-01 1.00800 0 + 20481 MEMB 101 POPC C36 CTL2 -0.180000 12.0110 0 + 20482 MEMB 101 POPC H6X HAL2 0.900000E-01 1.00800 0 + 20483 MEMB 101 POPC H6Y HAL2 0.900000E-01 1.00800 0 + 20484 MEMB 101 POPC C37 CTL2 -0.180000 12.0110 0 + 20485 MEMB 101 POPC H7X HAL2 0.900000E-01 1.00800 0 + 20486 MEMB 101 POPC H7Y HAL2 0.900000E-01 1.00800 0 + 20487 MEMB 101 POPC C38 CTL2 -0.180000 12.0110 0 + 20488 MEMB 101 POPC H8X HAL2 0.900000E-01 1.00800 0 + 20489 MEMB 101 POPC H8Y HAL2 0.900000E-01 1.00800 0 + 20490 MEMB 101 POPC C39 CTL2 -0.180000 12.0110 0 + 20491 MEMB 101 POPC H9X HAL2 0.900000E-01 1.00800 0 + 20492 MEMB 101 POPC H9Y HAL2 0.900000E-01 1.00800 0 + 20493 MEMB 101 POPC C310 CTL2 -0.180000 12.0110 0 + 20494 MEMB 101 POPC H10X HAL2 0.900000E-01 1.00800 0 + 20495 MEMB 101 POPC H10Y HAL2 0.900000E-01 1.00800 0 + 20496 MEMB 101 POPC C311 CTL2 -0.180000 12.0110 0 + 20497 MEMB 101 POPC H11X HAL2 0.900000E-01 1.00800 0 + 20498 MEMB 101 POPC H11Y HAL2 0.900000E-01 1.00800 0 + 20499 MEMB 101 POPC C312 CTL2 -0.180000 12.0110 0 + 20500 MEMB 101 POPC H12X HAL2 0.900000E-01 1.00800 0 + 20501 MEMB 101 POPC H12Y HAL2 0.900000E-01 1.00800 0 + 20502 MEMB 101 POPC C313 CTL2 -0.180000 12.0110 0 + 20503 MEMB 101 POPC H13X HAL2 0.900000E-01 1.00800 0 + 20504 MEMB 101 POPC H13Y HAL2 0.900000E-01 1.00800 0 + 20505 MEMB 101 POPC C314 CTL2 -0.180000 12.0110 0 + 20506 MEMB 101 POPC H14X HAL2 0.900000E-01 1.00800 0 + 20507 MEMB 101 POPC H14Y HAL2 0.900000E-01 1.00800 0 + 20508 MEMB 101 POPC C315 CTL2 -0.180000 12.0110 0 + 20509 MEMB 101 POPC H15X HAL2 0.900000E-01 1.00800 0 + 20510 MEMB 101 POPC H15Y HAL2 0.900000E-01 1.00800 0 + 20511 MEMB 101 POPC C316 CTL3 -0.270000 12.0110 0 + 20512 MEMB 101 POPC H16X HAL3 0.900000E-01 1.00800 0 + 20513 MEMB 101 POPC H16Y HAL3 0.900000E-01 1.00800 0 + 20514 MEMB 101 POPC H16Z HAL3 0.900000E-01 1.00800 0 + 20515 MEMB 102 POPC N NTL -0.600000 14.0070 0 + 20516 MEMB 102 POPC C12 CTL2 -0.100000 12.0110 0 + 20517 MEMB 102 POPC H12A HL 0.250000 1.00800 0 + 20518 MEMB 102 POPC H12B HL 0.250000 1.00800 0 + 20519 MEMB 102 POPC C13 CTL5 -0.350000 12.0110 0 + 20520 MEMB 102 POPC H13A HL 0.250000 1.00800 0 + 20521 MEMB 102 POPC H13B HL 0.250000 1.00800 0 + 20522 MEMB 102 POPC H13C HL 0.250000 1.00800 0 + 20523 MEMB 102 POPC C14 CTL5 -0.350000 12.0110 0 + 20524 MEMB 102 POPC H14A HL 0.250000 1.00800 0 + 20525 MEMB 102 POPC H14B HL 0.250000 1.00800 0 + 20526 MEMB 102 POPC H14C HL 0.250000 1.00800 0 + 20527 MEMB 102 POPC C15 CTL5 -0.350000 12.0110 0 + 20528 MEMB 102 POPC H15A HL 0.250000 1.00800 0 + 20529 MEMB 102 POPC H15B HL 0.250000 1.00800 0 + 20530 MEMB 102 POPC H15C HL 0.250000 1.00800 0 + 20531 MEMB 102 POPC C11 CTL2 -0.800000E-01 12.0110 0 + 20532 MEMB 102 POPC H11A HAL2 0.900000E-01 1.00800 0 + 20533 MEMB 102 POPC H11B HAL2 0.900000E-01 1.00800 0 + 20534 MEMB 102 POPC P PL 1.50000 30.9740 0 + 20535 MEMB 102 POPC O13 O2L -0.780000 15.9994 0 + 20536 MEMB 102 POPC O14 O2L -0.780000 15.9994 0 + 20537 MEMB 102 POPC O12 OSLP -0.570000 15.9994 0 + 20538 MEMB 102 POPC O11 OSLP -0.570000 15.9994 0 + 20539 MEMB 102 POPC C1 CTL2 -0.800000E-01 12.0110 0 + 20540 MEMB 102 POPC HA HAL2 0.900000E-01 1.00800 0 + 20541 MEMB 102 POPC HB HAL2 0.900000E-01 1.00800 0 + 20542 MEMB 102 POPC C2 CTL1 0.170000 12.0110 0 + 20543 MEMB 102 POPC HS HAL1 0.900000E-01 1.00800 0 + 20544 MEMB 102 POPC O21 OSL -0.490000 15.9994 0 + 20545 MEMB 102 POPC C21 CL 0.900000 12.0110 0 + 20546 MEMB 102 POPC O22 OBL -0.630000 15.9994 0 + 20547 MEMB 102 POPC C22 CTL2 -0.220000 12.0110 0 + 20548 MEMB 102 POPC H2R HAL2 0.900000E-01 1.00800 0 + 20549 MEMB 102 POPC H2S HAL2 0.900000E-01 1.00800 0 + 20550 MEMB 102 POPC C3 CTL2 0.800000E-01 12.0110 0 + 20551 MEMB 102 POPC HX HAL2 0.900000E-01 1.00800 0 + 20552 MEMB 102 POPC HY HAL2 0.900000E-01 1.00800 0 + 20553 MEMB 102 POPC O31 OSL -0.490000 15.9994 0 + 20554 MEMB 102 POPC C31 CL 0.900000 12.0110 0 + 20555 MEMB 102 POPC O32 OBL -0.630000 15.9994 0 + 20556 MEMB 102 POPC C32 CTL2 -0.220000 12.0110 0 + 20557 MEMB 102 POPC H2X HAL2 0.900000E-01 1.00800 0 + 20558 MEMB 102 POPC H2Y HAL2 0.900000E-01 1.00800 0 + 20559 MEMB 102 POPC C23 CTL2 -0.180000 12.0110 0 + 20560 MEMB 102 POPC H3R HAL2 0.900000E-01 1.00800 0 + 20561 MEMB 102 POPC H3S HAL2 0.900000E-01 1.00800 0 + 20562 MEMB 102 POPC C24 CTL2 -0.180000 12.0110 0 + 20563 MEMB 102 POPC H4R HAL2 0.900000E-01 1.00800 0 + 20564 MEMB 102 POPC H4S HAL2 0.900000E-01 1.00800 0 + 20565 MEMB 102 POPC C25 CTL2 -0.180000 12.0110 0 + 20566 MEMB 102 POPC H5R HAL2 0.900000E-01 1.00800 0 + 20567 MEMB 102 POPC H5S HAL2 0.900000E-01 1.00800 0 + 20568 MEMB 102 POPC C26 CTL2 -0.180000 12.0110 0 + 20569 MEMB 102 POPC H6R HAL2 0.900000E-01 1.00800 0 + 20570 MEMB 102 POPC H6S HAL2 0.900000E-01 1.00800 0 + 20571 MEMB 102 POPC C27 CTL2 -0.180000 12.0110 0 + 20572 MEMB 102 POPC H7R HAL2 0.900000E-01 1.00800 0 + 20573 MEMB 102 POPC H7S HAL2 0.900000E-01 1.00800 0 + 20574 MEMB 102 POPC C28 CTL2 -0.180000 12.0110 0 + 20575 MEMB 102 POPC H8R HAL2 0.900000E-01 1.00800 0 + 20576 MEMB 102 POPC H8S HAL2 0.900000E-01 1.00800 0 + 20577 MEMB 102 POPC C29 CEL1 -0.150000 12.0110 0 + 20578 MEMB 102 POPC H91 HEL1 0.150000 1.00800 0 + 20579 MEMB 102 POPC C210 CEL1 -0.150000 12.0110 0 + 20580 MEMB 102 POPC H101 HEL1 0.150000 1.00800 0 + 20581 MEMB 102 POPC C211 CTL2 -0.180000 12.0110 0 + 20582 MEMB 102 POPC H11R HAL2 0.900000E-01 1.00800 0 + 20583 MEMB 102 POPC H11S HAL2 0.900000E-01 1.00800 0 + 20584 MEMB 102 POPC C212 CTL2 -0.180000 12.0110 0 + 20585 MEMB 102 POPC H12R HAL2 0.900000E-01 1.00800 0 + 20586 MEMB 102 POPC H12S HAL2 0.900000E-01 1.00800 0 + 20587 MEMB 102 POPC C213 CTL2 -0.180000 12.0110 0 + 20588 MEMB 102 POPC H13R HAL2 0.900000E-01 1.00800 0 + 20589 MEMB 102 POPC H13S HAL2 0.900000E-01 1.00800 0 + 20590 MEMB 102 POPC C214 CTL2 -0.180000 12.0110 0 + 20591 MEMB 102 POPC H14R HAL2 0.900000E-01 1.00800 0 + 20592 MEMB 102 POPC H14S HAL2 0.900000E-01 1.00800 0 + 20593 MEMB 102 POPC C215 CTL2 -0.180000 12.0110 0 + 20594 MEMB 102 POPC H15R HAL2 0.900000E-01 1.00800 0 + 20595 MEMB 102 POPC H15S HAL2 0.900000E-01 1.00800 0 + 20596 MEMB 102 POPC C216 CTL2 -0.180000 12.0110 0 + 20597 MEMB 102 POPC H16R HAL2 0.900000E-01 1.00800 0 + 20598 MEMB 102 POPC H16S HAL2 0.900000E-01 1.00800 0 + 20599 MEMB 102 POPC C217 CTL2 -0.180000 12.0110 0 + 20600 MEMB 102 POPC H17R HAL2 0.900000E-01 1.00800 0 + 20601 MEMB 102 POPC H17S HAL2 0.900000E-01 1.00800 0 + 20602 MEMB 102 POPC C218 CTL3 -0.270000 12.0110 0 + 20603 MEMB 102 POPC H18R HAL3 0.900000E-01 1.00800 0 + 20604 MEMB 102 POPC H18S HAL3 0.900000E-01 1.00800 0 + 20605 MEMB 102 POPC H18T HAL3 0.900000E-01 1.00800 0 + 20606 MEMB 102 POPC C33 CTL2 -0.180000 12.0110 0 + 20607 MEMB 102 POPC H3X HAL2 0.900000E-01 1.00800 0 + 20608 MEMB 102 POPC H3Y HAL2 0.900000E-01 1.00800 0 + 20609 MEMB 102 POPC C34 CTL2 -0.180000 12.0110 0 + 20610 MEMB 102 POPC H4X HAL2 0.900000E-01 1.00800 0 + 20611 MEMB 102 POPC H4Y HAL2 0.900000E-01 1.00800 0 + 20612 MEMB 102 POPC C35 CTL2 -0.180000 12.0110 0 + 20613 MEMB 102 POPC H5X HAL2 0.900000E-01 1.00800 0 + 20614 MEMB 102 POPC H5Y HAL2 0.900000E-01 1.00800 0 + 20615 MEMB 102 POPC C36 CTL2 -0.180000 12.0110 0 + 20616 MEMB 102 POPC H6X HAL2 0.900000E-01 1.00800 0 + 20617 MEMB 102 POPC H6Y HAL2 0.900000E-01 1.00800 0 + 20618 MEMB 102 POPC C37 CTL2 -0.180000 12.0110 0 + 20619 MEMB 102 POPC H7X HAL2 0.900000E-01 1.00800 0 + 20620 MEMB 102 POPC H7Y HAL2 0.900000E-01 1.00800 0 + 20621 MEMB 102 POPC C38 CTL2 -0.180000 12.0110 0 + 20622 MEMB 102 POPC H8X HAL2 0.900000E-01 1.00800 0 + 20623 MEMB 102 POPC H8Y HAL2 0.900000E-01 1.00800 0 + 20624 MEMB 102 POPC C39 CTL2 -0.180000 12.0110 0 + 20625 MEMB 102 POPC H9X HAL2 0.900000E-01 1.00800 0 + 20626 MEMB 102 POPC H9Y HAL2 0.900000E-01 1.00800 0 + 20627 MEMB 102 POPC C310 CTL2 -0.180000 12.0110 0 + 20628 MEMB 102 POPC H10X HAL2 0.900000E-01 1.00800 0 + 20629 MEMB 102 POPC H10Y HAL2 0.900000E-01 1.00800 0 + 20630 MEMB 102 POPC C311 CTL2 -0.180000 12.0110 0 + 20631 MEMB 102 POPC H11X HAL2 0.900000E-01 1.00800 0 + 20632 MEMB 102 POPC H11Y HAL2 0.900000E-01 1.00800 0 + 20633 MEMB 102 POPC C312 CTL2 -0.180000 12.0110 0 + 20634 MEMB 102 POPC H12X HAL2 0.900000E-01 1.00800 0 + 20635 MEMB 102 POPC H12Y HAL2 0.900000E-01 1.00800 0 + 20636 MEMB 102 POPC C313 CTL2 -0.180000 12.0110 0 + 20637 MEMB 102 POPC H13X HAL2 0.900000E-01 1.00800 0 + 20638 MEMB 102 POPC H13Y HAL2 0.900000E-01 1.00800 0 + 20639 MEMB 102 POPC C314 CTL2 -0.180000 12.0110 0 + 20640 MEMB 102 POPC H14X HAL2 0.900000E-01 1.00800 0 + 20641 MEMB 102 POPC H14Y HAL2 0.900000E-01 1.00800 0 + 20642 MEMB 102 POPC C315 CTL2 -0.180000 12.0110 0 + 20643 MEMB 102 POPC H15X HAL2 0.900000E-01 1.00800 0 + 20644 MEMB 102 POPC H15Y HAL2 0.900000E-01 1.00800 0 + 20645 MEMB 102 POPC C316 CTL3 -0.270000 12.0110 0 + 20646 MEMB 102 POPC H16X HAL3 0.900000E-01 1.00800 0 + 20647 MEMB 102 POPC H16Y HAL3 0.900000E-01 1.00800 0 + 20648 MEMB 102 POPC H16Z HAL3 0.900000E-01 1.00800 0 + 20649 MEMB 103 POPC N NTL -0.600000 14.0070 0 + 20650 MEMB 103 POPC C12 CTL2 -0.100000 12.0110 0 + 20651 MEMB 103 POPC H12A HL 0.250000 1.00800 0 + 20652 MEMB 103 POPC H12B HL 0.250000 1.00800 0 + 20653 MEMB 103 POPC C13 CTL5 -0.350000 12.0110 0 + 20654 MEMB 103 POPC H13A HL 0.250000 1.00800 0 + 20655 MEMB 103 POPC H13B HL 0.250000 1.00800 0 + 20656 MEMB 103 POPC H13C HL 0.250000 1.00800 0 + 20657 MEMB 103 POPC C14 CTL5 -0.350000 12.0110 0 + 20658 MEMB 103 POPC H14A HL 0.250000 1.00800 0 + 20659 MEMB 103 POPC H14B HL 0.250000 1.00800 0 + 20660 MEMB 103 POPC H14C HL 0.250000 1.00800 0 + 20661 MEMB 103 POPC C15 CTL5 -0.350000 12.0110 0 + 20662 MEMB 103 POPC H15A HL 0.250000 1.00800 0 + 20663 MEMB 103 POPC H15B HL 0.250000 1.00800 0 + 20664 MEMB 103 POPC H15C HL 0.250000 1.00800 0 + 20665 MEMB 103 POPC C11 CTL2 -0.800000E-01 12.0110 0 + 20666 MEMB 103 POPC H11A HAL2 0.900000E-01 1.00800 0 + 20667 MEMB 103 POPC H11B HAL2 0.900000E-01 1.00800 0 + 20668 MEMB 103 POPC P PL 1.50000 30.9740 0 + 20669 MEMB 103 POPC O13 O2L -0.780000 15.9994 0 + 20670 MEMB 103 POPC O14 O2L -0.780000 15.9994 0 + 20671 MEMB 103 POPC O12 OSLP -0.570000 15.9994 0 + 20672 MEMB 103 POPC O11 OSLP -0.570000 15.9994 0 + 20673 MEMB 103 POPC C1 CTL2 -0.800000E-01 12.0110 0 + 20674 MEMB 103 POPC HA HAL2 0.900000E-01 1.00800 0 + 20675 MEMB 103 POPC HB HAL2 0.900000E-01 1.00800 0 + 20676 MEMB 103 POPC C2 CTL1 0.170000 12.0110 0 + 20677 MEMB 103 POPC HS HAL1 0.900000E-01 1.00800 0 + 20678 MEMB 103 POPC O21 OSL -0.490000 15.9994 0 + 20679 MEMB 103 POPC C21 CL 0.900000 12.0110 0 + 20680 MEMB 103 POPC O22 OBL -0.630000 15.9994 0 + 20681 MEMB 103 POPC C22 CTL2 -0.220000 12.0110 0 + 20682 MEMB 103 POPC H2R HAL2 0.900000E-01 1.00800 0 + 20683 MEMB 103 POPC H2S HAL2 0.900000E-01 1.00800 0 + 20684 MEMB 103 POPC C3 CTL2 0.800000E-01 12.0110 0 + 20685 MEMB 103 POPC HX HAL2 0.900000E-01 1.00800 0 + 20686 MEMB 103 POPC HY HAL2 0.900000E-01 1.00800 0 + 20687 MEMB 103 POPC O31 OSL -0.490000 15.9994 0 + 20688 MEMB 103 POPC C31 CL 0.900000 12.0110 0 + 20689 MEMB 103 POPC O32 OBL -0.630000 15.9994 0 + 20690 MEMB 103 POPC C32 CTL2 -0.220000 12.0110 0 + 20691 MEMB 103 POPC H2X HAL2 0.900000E-01 1.00800 0 + 20692 MEMB 103 POPC H2Y HAL2 0.900000E-01 1.00800 0 + 20693 MEMB 103 POPC C23 CTL2 -0.180000 12.0110 0 + 20694 MEMB 103 POPC H3R HAL2 0.900000E-01 1.00800 0 + 20695 MEMB 103 POPC H3S HAL2 0.900000E-01 1.00800 0 + 20696 MEMB 103 POPC C24 CTL2 -0.180000 12.0110 0 + 20697 MEMB 103 POPC H4R HAL2 0.900000E-01 1.00800 0 + 20698 MEMB 103 POPC H4S HAL2 0.900000E-01 1.00800 0 + 20699 MEMB 103 POPC C25 CTL2 -0.180000 12.0110 0 + 20700 MEMB 103 POPC H5R HAL2 0.900000E-01 1.00800 0 + 20701 MEMB 103 POPC H5S HAL2 0.900000E-01 1.00800 0 + 20702 MEMB 103 POPC C26 CTL2 -0.180000 12.0110 0 + 20703 MEMB 103 POPC H6R HAL2 0.900000E-01 1.00800 0 + 20704 MEMB 103 POPC H6S HAL2 0.900000E-01 1.00800 0 + 20705 MEMB 103 POPC C27 CTL2 -0.180000 12.0110 0 + 20706 MEMB 103 POPC H7R HAL2 0.900000E-01 1.00800 0 + 20707 MEMB 103 POPC H7S HAL2 0.900000E-01 1.00800 0 + 20708 MEMB 103 POPC C28 CTL2 -0.180000 12.0110 0 + 20709 MEMB 103 POPC H8R HAL2 0.900000E-01 1.00800 0 + 20710 MEMB 103 POPC H8S HAL2 0.900000E-01 1.00800 0 + 20711 MEMB 103 POPC C29 CEL1 -0.150000 12.0110 0 + 20712 MEMB 103 POPC H91 HEL1 0.150000 1.00800 0 + 20713 MEMB 103 POPC C210 CEL1 -0.150000 12.0110 0 + 20714 MEMB 103 POPC H101 HEL1 0.150000 1.00800 0 + 20715 MEMB 103 POPC C211 CTL2 -0.180000 12.0110 0 + 20716 MEMB 103 POPC H11R HAL2 0.900000E-01 1.00800 0 + 20717 MEMB 103 POPC H11S HAL2 0.900000E-01 1.00800 0 + 20718 MEMB 103 POPC C212 CTL2 -0.180000 12.0110 0 + 20719 MEMB 103 POPC H12R HAL2 0.900000E-01 1.00800 0 + 20720 MEMB 103 POPC H12S HAL2 0.900000E-01 1.00800 0 + 20721 MEMB 103 POPC C213 CTL2 -0.180000 12.0110 0 + 20722 MEMB 103 POPC H13R HAL2 0.900000E-01 1.00800 0 + 20723 MEMB 103 POPC H13S HAL2 0.900000E-01 1.00800 0 + 20724 MEMB 103 POPC C214 CTL2 -0.180000 12.0110 0 + 20725 MEMB 103 POPC H14R HAL2 0.900000E-01 1.00800 0 + 20726 MEMB 103 POPC H14S HAL2 0.900000E-01 1.00800 0 + 20727 MEMB 103 POPC C215 CTL2 -0.180000 12.0110 0 + 20728 MEMB 103 POPC H15R HAL2 0.900000E-01 1.00800 0 + 20729 MEMB 103 POPC H15S HAL2 0.900000E-01 1.00800 0 + 20730 MEMB 103 POPC C216 CTL2 -0.180000 12.0110 0 + 20731 MEMB 103 POPC H16R HAL2 0.900000E-01 1.00800 0 + 20732 MEMB 103 POPC H16S HAL2 0.900000E-01 1.00800 0 + 20733 MEMB 103 POPC C217 CTL2 -0.180000 12.0110 0 + 20734 MEMB 103 POPC H17R HAL2 0.900000E-01 1.00800 0 + 20735 MEMB 103 POPC H17S HAL2 0.900000E-01 1.00800 0 + 20736 MEMB 103 POPC C218 CTL3 -0.270000 12.0110 0 + 20737 MEMB 103 POPC H18R HAL3 0.900000E-01 1.00800 0 + 20738 MEMB 103 POPC H18S HAL3 0.900000E-01 1.00800 0 + 20739 MEMB 103 POPC H18T HAL3 0.900000E-01 1.00800 0 + 20740 MEMB 103 POPC C33 CTL2 -0.180000 12.0110 0 + 20741 MEMB 103 POPC H3X HAL2 0.900000E-01 1.00800 0 + 20742 MEMB 103 POPC H3Y HAL2 0.900000E-01 1.00800 0 + 20743 MEMB 103 POPC C34 CTL2 -0.180000 12.0110 0 + 20744 MEMB 103 POPC H4X HAL2 0.900000E-01 1.00800 0 + 20745 MEMB 103 POPC H4Y HAL2 0.900000E-01 1.00800 0 + 20746 MEMB 103 POPC C35 CTL2 -0.180000 12.0110 0 + 20747 MEMB 103 POPC H5X HAL2 0.900000E-01 1.00800 0 + 20748 MEMB 103 POPC H5Y HAL2 0.900000E-01 1.00800 0 + 20749 MEMB 103 POPC C36 CTL2 -0.180000 12.0110 0 + 20750 MEMB 103 POPC H6X HAL2 0.900000E-01 1.00800 0 + 20751 MEMB 103 POPC H6Y HAL2 0.900000E-01 1.00800 0 + 20752 MEMB 103 POPC C37 CTL2 -0.180000 12.0110 0 + 20753 MEMB 103 POPC H7X HAL2 0.900000E-01 1.00800 0 + 20754 MEMB 103 POPC H7Y HAL2 0.900000E-01 1.00800 0 + 20755 MEMB 103 POPC C38 CTL2 -0.180000 12.0110 0 + 20756 MEMB 103 POPC H8X HAL2 0.900000E-01 1.00800 0 + 20757 MEMB 103 POPC H8Y HAL2 0.900000E-01 1.00800 0 + 20758 MEMB 103 POPC C39 CTL2 -0.180000 12.0110 0 + 20759 MEMB 103 POPC H9X HAL2 0.900000E-01 1.00800 0 + 20760 MEMB 103 POPC H9Y HAL2 0.900000E-01 1.00800 0 + 20761 MEMB 103 POPC C310 CTL2 -0.180000 12.0110 0 + 20762 MEMB 103 POPC H10X HAL2 0.900000E-01 1.00800 0 + 20763 MEMB 103 POPC H10Y HAL2 0.900000E-01 1.00800 0 + 20764 MEMB 103 POPC C311 CTL2 -0.180000 12.0110 0 + 20765 MEMB 103 POPC H11X HAL2 0.900000E-01 1.00800 0 + 20766 MEMB 103 POPC H11Y HAL2 0.900000E-01 1.00800 0 + 20767 MEMB 103 POPC C312 CTL2 -0.180000 12.0110 0 + 20768 MEMB 103 POPC H12X HAL2 0.900000E-01 1.00800 0 + 20769 MEMB 103 POPC H12Y HAL2 0.900000E-01 1.00800 0 + 20770 MEMB 103 POPC C313 CTL2 -0.180000 12.0110 0 + 20771 MEMB 103 POPC H13X HAL2 0.900000E-01 1.00800 0 + 20772 MEMB 103 POPC H13Y HAL2 0.900000E-01 1.00800 0 + 20773 MEMB 103 POPC C314 CTL2 -0.180000 12.0110 0 + 20774 MEMB 103 POPC H14X HAL2 0.900000E-01 1.00800 0 + 20775 MEMB 103 POPC H14Y HAL2 0.900000E-01 1.00800 0 + 20776 MEMB 103 POPC C315 CTL2 -0.180000 12.0110 0 + 20777 MEMB 103 POPC H15X HAL2 0.900000E-01 1.00800 0 + 20778 MEMB 103 POPC H15Y HAL2 0.900000E-01 1.00800 0 + 20779 MEMB 103 POPC C316 CTL3 -0.270000 12.0110 0 + 20780 MEMB 103 POPC H16X HAL3 0.900000E-01 1.00800 0 + 20781 MEMB 103 POPC H16Y HAL3 0.900000E-01 1.00800 0 + 20782 MEMB 103 POPC H16Z HAL3 0.900000E-01 1.00800 0 + 20783 MEMB 104 POPC N NTL -0.600000 14.0070 0 + 20784 MEMB 104 POPC C12 CTL2 -0.100000 12.0110 0 + 20785 MEMB 104 POPC H12A HL 0.250000 1.00800 0 + 20786 MEMB 104 POPC H12B HL 0.250000 1.00800 0 + 20787 MEMB 104 POPC C13 CTL5 -0.350000 12.0110 0 + 20788 MEMB 104 POPC H13A HL 0.250000 1.00800 0 + 20789 MEMB 104 POPC H13B HL 0.250000 1.00800 0 + 20790 MEMB 104 POPC H13C HL 0.250000 1.00800 0 + 20791 MEMB 104 POPC C14 CTL5 -0.350000 12.0110 0 + 20792 MEMB 104 POPC H14A HL 0.250000 1.00800 0 + 20793 MEMB 104 POPC H14B HL 0.250000 1.00800 0 + 20794 MEMB 104 POPC H14C HL 0.250000 1.00800 0 + 20795 MEMB 104 POPC C15 CTL5 -0.350000 12.0110 0 + 20796 MEMB 104 POPC H15A HL 0.250000 1.00800 0 + 20797 MEMB 104 POPC H15B HL 0.250000 1.00800 0 + 20798 MEMB 104 POPC H15C HL 0.250000 1.00800 0 + 20799 MEMB 104 POPC C11 CTL2 -0.800000E-01 12.0110 0 + 20800 MEMB 104 POPC H11A HAL2 0.900000E-01 1.00800 0 + 20801 MEMB 104 POPC H11B HAL2 0.900000E-01 1.00800 0 + 20802 MEMB 104 POPC P PL 1.50000 30.9740 0 + 20803 MEMB 104 POPC O13 O2L -0.780000 15.9994 0 + 20804 MEMB 104 POPC O14 O2L -0.780000 15.9994 0 + 20805 MEMB 104 POPC O12 OSLP -0.570000 15.9994 0 + 20806 MEMB 104 POPC O11 OSLP -0.570000 15.9994 0 + 20807 MEMB 104 POPC C1 CTL2 -0.800000E-01 12.0110 0 + 20808 MEMB 104 POPC HA HAL2 0.900000E-01 1.00800 0 + 20809 MEMB 104 POPC HB HAL2 0.900000E-01 1.00800 0 + 20810 MEMB 104 POPC C2 CTL1 0.170000 12.0110 0 + 20811 MEMB 104 POPC HS HAL1 0.900000E-01 1.00800 0 + 20812 MEMB 104 POPC O21 OSL -0.490000 15.9994 0 + 20813 MEMB 104 POPC C21 CL 0.900000 12.0110 0 + 20814 MEMB 104 POPC O22 OBL -0.630000 15.9994 0 + 20815 MEMB 104 POPC C22 CTL2 -0.220000 12.0110 0 + 20816 MEMB 104 POPC H2R HAL2 0.900000E-01 1.00800 0 + 20817 MEMB 104 POPC H2S HAL2 0.900000E-01 1.00800 0 + 20818 MEMB 104 POPC C3 CTL2 0.800000E-01 12.0110 0 + 20819 MEMB 104 POPC HX HAL2 0.900000E-01 1.00800 0 + 20820 MEMB 104 POPC HY HAL2 0.900000E-01 1.00800 0 + 20821 MEMB 104 POPC O31 OSL -0.490000 15.9994 0 + 20822 MEMB 104 POPC C31 CL 0.900000 12.0110 0 + 20823 MEMB 104 POPC O32 OBL -0.630000 15.9994 0 + 20824 MEMB 104 POPC C32 CTL2 -0.220000 12.0110 0 + 20825 MEMB 104 POPC H2X HAL2 0.900000E-01 1.00800 0 + 20826 MEMB 104 POPC H2Y HAL2 0.900000E-01 1.00800 0 + 20827 MEMB 104 POPC C23 CTL2 -0.180000 12.0110 0 + 20828 MEMB 104 POPC H3R HAL2 0.900000E-01 1.00800 0 + 20829 MEMB 104 POPC H3S HAL2 0.900000E-01 1.00800 0 + 20830 MEMB 104 POPC C24 CTL2 -0.180000 12.0110 0 + 20831 MEMB 104 POPC H4R HAL2 0.900000E-01 1.00800 0 + 20832 MEMB 104 POPC H4S HAL2 0.900000E-01 1.00800 0 + 20833 MEMB 104 POPC C25 CTL2 -0.180000 12.0110 0 + 20834 MEMB 104 POPC H5R HAL2 0.900000E-01 1.00800 0 + 20835 MEMB 104 POPC H5S HAL2 0.900000E-01 1.00800 0 + 20836 MEMB 104 POPC C26 CTL2 -0.180000 12.0110 0 + 20837 MEMB 104 POPC H6R HAL2 0.900000E-01 1.00800 0 + 20838 MEMB 104 POPC H6S HAL2 0.900000E-01 1.00800 0 + 20839 MEMB 104 POPC C27 CTL2 -0.180000 12.0110 0 + 20840 MEMB 104 POPC H7R HAL2 0.900000E-01 1.00800 0 + 20841 MEMB 104 POPC H7S HAL2 0.900000E-01 1.00800 0 + 20842 MEMB 104 POPC C28 CTL2 -0.180000 12.0110 0 + 20843 MEMB 104 POPC H8R HAL2 0.900000E-01 1.00800 0 + 20844 MEMB 104 POPC H8S HAL2 0.900000E-01 1.00800 0 + 20845 MEMB 104 POPC C29 CEL1 -0.150000 12.0110 0 + 20846 MEMB 104 POPC H91 HEL1 0.150000 1.00800 0 + 20847 MEMB 104 POPC C210 CEL1 -0.150000 12.0110 0 + 20848 MEMB 104 POPC H101 HEL1 0.150000 1.00800 0 + 20849 MEMB 104 POPC C211 CTL2 -0.180000 12.0110 0 + 20850 MEMB 104 POPC H11R HAL2 0.900000E-01 1.00800 0 + 20851 MEMB 104 POPC H11S HAL2 0.900000E-01 1.00800 0 + 20852 MEMB 104 POPC C212 CTL2 -0.180000 12.0110 0 + 20853 MEMB 104 POPC H12R HAL2 0.900000E-01 1.00800 0 + 20854 MEMB 104 POPC H12S HAL2 0.900000E-01 1.00800 0 + 20855 MEMB 104 POPC C213 CTL2 -0.180000 12.0110 0 + 20856 MEMB 104 POPC H13R HAL2 0.900000E-01 1.00800 0 + 20857 MEMB 104 POPC H13S HAL2 0.900000E-01 1.00800 0 + 20858 MEMB 104 POPC C214 CTL2 -0.180000 12.0110 0 + 20859 MEMB 104 POPC H14R HAL2 0.900000E-01 1.00800 0 + 20860 MEMB 104 POPC H14S HAL2 0.900000E-01 1.00800 0 + 20861 MEMB 104 POPC C215 CTL2 -0.180000 12.0110 0 + 20862 MEMB 104 POPC H15R HAL2 0.900000E-01 1.00800 0 + 20863 MEMB 104 POPC H15S HAL2 0.900000E-01 1.00800 0 + 20864 MEMB 104 POPC C216 CTL2 -0.180000 12.0110 0 + 20865 MEMB 104 POPC H16R HAL2 0.900000E-01 1.00800 0 + 20866 MEMB 104 POPC H16S HAL2 0.900000E-01 1.00800 0 + 20867 MEMB 104 POPC C217 CTL2 -0.180000 12.0110 0 + 20868 MEMB 104 POPC H17R HAL2 0.900000E-01 1.00800 0 + 20869 MEMB 104 POPC H17S HAL2 0.900000E-01 1.00800 0 + 20870 MEMB 104 POPC C218 CTL3 -0.270000 12.0110 0 + 20871 MEMB 104 POPC H18R HAL3 0.900000E-01 1.00800 0 + 20872 MEMB 104 POPC H18S HAL3 0.900000E-01 1.00800 0 + 20873 MEMB 104 POPC H18T HAL3 0.900000E-01 1.00800 0 + 20874 MEMB 104 POPC C33 CTL2 -0.180000 12.0110 0 + 20875 MEMB 104 POPC H3X HAL2 0.900000E-01 1.00800 0 + 20876 MEMB 104 POPC H3Y HAL2 0.900000E-01 1.00800 0 + 20877 MEMB 104 POPC C34 CTL2 -0.180000 12.0110 0 + 20878 MEMB 104 POPC H4X HAL2 0.900000E-01 1.00800 0 + 20879 MEMB 104 POPC H4Y HAL2 0.900000E-01 1.00800 0 + 20880 MEMB 104 POPC C35 CTL2 -0.180000 12.0110 0 + 20881 MEMB 104 POPC H5X HAL2 0.900000E-01 1.00800 0 + 20882 MEMB 104 POPC H5Y HAL2 0.900000E-01 1.00800 0 + 20883 MEMB 104 POPC C36 CTL2 -0.180000 12.0110 0 + 20884 MEMB 104 POPC H6X HAL2 0.900000E-01 1.00800 0 + 20885 MEMB 104 POPC H6Y HAL2 0.900000E-01 1.00800 0 + 20886 MEMB 104 POPC C37 CTL2 -0.180000 12.0110 0 + 20887 MEMB 104 POPC H7X HAL2 0.900000E-01 1.00800 0 + 20888 MEMB 104 POPC H7Y HAL2 0.900000E-01 1.00800 0 + 20889 MEMB 104 POPC C38 CTL2 -0.180000 12.0110 0 + 20890 MEMB 104 POPC H8X HAL2 0.900000E-01 1.00800 0 + 20891 MEMB 104 POPC H8Y HAL2 0.900000E-01 1.00800 0 + 20892 MEMB 104 POPC C39 CTL2 -0.180000 12.0110 0 + 20893 MEMB 104 POPC H9X HAL2 0.900000E-01 1.00800 0 + 20894 MEMB 104 POPC H9Y HAL2 0.900000E-01 1.00800 0 + 20895 MEMB 104 POPC C310 CTL2 -0.180000 12.0110 0 + 20896 MEMB 104 POPC H10X HAL2 0.900000E-01 1.00800 0 + 20897 MEMB 104 POPC H10Y HAL2 0.900000E-01 1.00800 0 + 20898 MEMB 104 POPC C311 CTL2 -0.180000 12.0110 0 + 20899 MEMB 104 POPC H11X HAL2 0.900000E-01 1.00800 0 + 20900 MEMB 104 POPC H11Y HAL2 0.900000E-01 1.00800 0 + 20901 MEMB 104 POPC C312 CTL2 -0.180000 12.0110 0 + 20902 MEMB 104 POPC H12X HAL2 0.900000E-01 1.00800 0 + 20903 MEMB 104 POPC H12Y HAL2 0.900000E-01 1.00800 0 + 20904 MEMB 104 POPC C313 CTL2 -0.180000 12.0110 0 + 20905 MEMB 104 POPC H13X HAL2 0.900000E-01 1.00800 0 + 20906 MEMB 104 POPC H13Y HAL2 0.900000E-01 1.00800 0 + 20907 MEMB 104 POPC C314 CTL2 -0.180000 12.0110 0 + 20908 MEMB 104 POPC H14X HAL2 0.900000E-01 1.00800 0 + 20909 MEMB 104 POPC H14Y HAL2 0.900000E-01 1.00800 0 + 20910 MEMB 104 POPC C315 CTL2 -0.180000 12.0110 0 + 20911 MEMB 104 POPC H15X HAL2 0.900000E-01 1.00800 0 + 20912 MEMB 104 POPC H15Y HAL2 0.900000E-01 1.00800 0 + 20913 MEMB 104 POPC C316 CTL3 -0.270000 12.0110 0 + 20914 MEMB 104 POPC H16X HAL3 0.900000E-01 1.00800 0 + 20915 MEMB 104 POPC H16Y HAL3 0.900000E-01 1.00800 0 + 20916 MEMB 104 POPC H16Z HAL3 0.900000E-01 1.00800 0 + 20917 MEMB 105 POPC N NTL -0.600000 14.0070 0 + 20918 MEMB 105 POPC C12 CTL2 -0.100000 12.0110 0 + 20919 MEMB 105 POPC H12A HL 0.250000 1.00800 0 + 20920 MEMB 105 POPC H12B HL 0.250000 1.00800 0 + 20921 MEMB 105 POPC C13 CTL5 -0.350000 12.0110 0 + 20922 MEMB 105 POPC H13A HL 0.250000 1.00800 0 + 20923 MEMB 105 POPC H13B HL 0.250000 1.00800 0 + 20924 MEMB 105 POPC H13C HL 0.250000 1.00800 0 + 20925 MEMB 105 POPC C14 CTL5 -0.350000 12.0110 0 + 20926 MEMB 105 POPC H14A HL 0.250000 1.00800 0 + 20927 MEMB 105 POPC H14B HL 0.250000 1.00800 0 + 20928 MEMB 105 POPC H14C HL 0.250000 1.00800 0 + 20929 MEMB 105 POPC C15 CTL5 -0.350000 12.0110 0 + 20930 MEMB 105 POPC H15A HL 0.250000 1.00800 0 + 20931 MEMB 105 POPC H15B HL 0.250000 1.00800 0 + 20932 MEMB 105 POPC H15C HL 0.250000 1.00800 0 + 20933 MEMB 105 POPC C11 CTL2 -0.800000E-01 12.0110 0 + 20934 MEMB 105 POPC H11A HAL2 0.900000E-01 1.00800 0 + 20935 MEMB 105 POPC H11B HAL2 0.900000E-01 1.00800 0 + 20936 MEMB 105 POPC P PL 1.50000 30.9740 0 + 20937 MEMB 105 POPC O13 O2L -0.780000 15.9994 0 + 20938 MEMB 105 POPC O14 O2L -0.780000 15.9994 0 + 20939 MEMB 105 POPC O12 OSLP -0.570000 15.9994 0 + 20940 MEMB 105 POPC O11 OSLP -0.570000 15.9994 0 + 20941 MEMB 105 POPC C1 CTL2 -0.800000E-01 12.0110 0 + 20942 MEMB 105 POPC HA HAL2 0.900000E-01 1.00800 0 + 20943 MEMB 105 POPC HB HAL2 0.900000E-01 1.00800 0 + 20944 MEMB 105 POPC C2 CTL1 0.170000 12.0110 0 + 20945 MEMB 105 POPC HS HAL1 0.900000E-01 1.00800 0 + 20946 MEMB 105 POPC O21 OSL -0.490000 15.9994 0 + 20947 MEMB 105 POPC C21 CL 0.900000 12.0110 0 + 20948 MEMB 105 POPC O22 OBL -0.630000 15.9994 0 + 20949 MEMB 105 POPC C22 CTL2 -0.220000 12.0110 0 + 20950 MEMB 105 POPC H2R HAL2 0.900000E-01 1.00800 0 + 20951 MEMB 105 POPC H2S HAL2 0.900000E-01 1.00800 0 + 20952 MEMB 105 POPC C3 CTL2 0.800000E-01 12.0110 0 + 20953 MEMB 105 POPC HX HAL2 0.900000E-01 1.00800 0 + 20954 MEMB 105 POPC HY HAL2 0.900000E-01 1.00800 0 + 20955 MEMB 105 POPC O31 OSL -0.490000 15.9994 0 + 20956 MEMB 105 POPC C31 CL 0.900000 12.0110 0 + 20957 MEMB 105 POPC O32 OBL -0.630000 15.9994 0 + 20958 MEMB 105 POPC C32 CTL2 -0.220000 12.0110 0 + 20959 MEMB 105 POPC H2X HAL2 0.900000E-01 1.00800 0 + 20960 MEMB 105 POPC H2Y HAL2 0.900000E-01 1.00800 0 + 20961 MEMB 105 POPC C23 CTL2 -0.180000 12.0110 0 + 20962 MEMB 105 POPC H3R HAL2 0.900000E-01 1.00800 0 + 20963 MEMB 105 POPC H3S HAL2 0.900000E-01 1.00800 0 + 20964 MEMB 105 POPC C24 CTL2 -0.180000 12.0110 0 + 20965 MEMB 105 POPC H4R HAL2 0.900000E-01 1.00800 0 + 20966 MEMB 105 POPC H4S HAL2 0.900000E-01 1.00800 0 + 20967 MEMB 105 POPC C25 CTL2 -0.180000 12.0110 0 + 20968 MEMB 105 POPC H5R HAL2 0.900000E-01 1.00800 0 + 20969 MEMB 105 POPC H5S HAL2 0.900000E-01 1.00800 0 + 20970 MEMB 105 POPC C26 CTL2 -0.180000 12.0110 0 + 20971 MEMB 105 POPC H6R HAL2 0.900000E-01 1.00800 0 + 20972 MEMB 105 POPC H6S HAL2 0.900000E-01 1.00800 0 + 20973 MEMB 105 POPC C27 CTL2 -0.180000 12.0110 0 + 20974 MEMB 105 POPC H7R HAL2 0.900000E-01 1.00800 0 + 20975 MEMB 105 POPC H7S HAL2 0.900000E-01 1.00800 0 + 20976 MEMB 105 POPC C28 CTL2 -0.180000 12.0110 0 + 20977 MEMB 105 POPC H8R HAL2 0.900000E-01 1.00800 0 + 20978 MEMB 105 POPC H8S HAL2 0.900000E-01 1.00800 0 + 20979 MEMB 105 POPC C29 CEL1 -0.150000 12.0110 0 + 20980 MEMB 105 POPC H91 HEL1 0.150000 1.00800 0 + 20981 MEMB 105 POPC C210 CEL1 -0.150000 12.0110 0 + 20982 MEMB 105 POPC H101 HEL1 0.150000 1.00800 0 + 20983 MEMB 105 POPC C211 CTL2 -0.180000 12.0110 0 + 20984 MEMB 105 POPC H11R HAL2 0.900000E-01 1.00800 0 + 20985 MEMB 105 POPC H11S HAL2 0.900000E-01 1.00800 0 + 20986 MEMB 105 POPC C212 CTL2 -0.180000 12.0110 0 + 20987 MEMB 105 POPC H12R HAL2 0.900000E-01 1.00800 0 + 20988 MEMB 105 POPC H12S HAL2 0.900000E-01 1.00800 0 + 20989 MEMB 105 POPC C213 CTL2 -0.180000 12.0110 0 + 20990 MEMB 105 POPC H13R HAL2 0.900000E-01 1.00800 0 + 20991 MEMB 105 POPC H13S HAL2 0.900000E-01 1.00800 0 + 20992 MEMB 105 POPC C214 CTL2 -0.180000 12.0110 0 + 20993 MEMB 105 POPC H14R HAL2 0.900000E-01 1.00800 0 + 20994 MEMB 105 POPC H14S HAL2 0.900000E-01 1.00800 0 + 20995 MEMB 105 POPC C215 CTL2 -0.180000 12.0110 0 + 20996 MEMB 105 POPC H15R HAL2 0.900000E-01 1.00800 0 + 20997 MEMB 105 POPC H15S HAL2 0.900000E-01 1.00800 0 + 20998 MEMB 105 POPC C216 CTL2 -0.180000 12.0110 0 + 20999 MEMB 105 POPC H16R HAL2 0.900000E-01 1.00800 0 + 21000 MEMB 105 POPC H16S HAL2 0.900000E-01 1.00800 0 + 21001 MEMB 105 POPC C217 CTL2 -0.180000 12.0110 0 + 21002 MEMB 105 POPC H17R HAL2 0.900000E-01 1.00800 0 + 21003 MEMB 105 POPC H17S HAL2 0.900000E-01 1.00800 0 + 21004 MEMB 105 POPC C218 CTL3 -0.270000 12.0110 0 + 21005 MEMB 105 POPC H18R HAL3 0.900000E-01 1.00800 0 + 21006 MEMB 105 POPC H18S HAL3 0.900000E-01 1.00800 0 + 21007 MEMB 105 POPC H18T HAL3 0.900000E-01 1.00800 0 + 21008 MEMB 105 POPC C33 CTL2 -0.180000 12.0110 0 + 21009 MEMB 105 POPC H3X HAL2 0.900000E-01 1.00800 0 + 21010 MEMB 105 POPC H3Y HAL2 0.900000E-01 1.00800 0 + 21011 MEMB 105 POPC C34 CTL2 -0.180000 12.0110 0 + 21012 MEMB 105 POPC H4X HAL2 0.900000E-01 1.00800 0 + 21013 MEMB 105 POPC H4Y HAL2 0.900000E-01 1.00800 0 + 21014 MEMB 105 POPC C35 CTL2 -0.180000 12.0110 0 + 21015 MEMB 105 POPC H5X HAL2 0.900000E-01 1.00800 0 + 21016 MEMB 105 POPC H5Y HAL2 0.900000E-01 1.00800 0 + 21017 MEMB 105 POPC C36 CTL2 -0.180000 12.0110 0 + 21018 MEMB 105 POPC H6X HAL2 0.900000E-01 1.00800 0 + 21019 MEMB 105 POPC H6Y HAL2 0.900000E-01 1.00800 0 + 21020 MEMB 105 POPC C37 CTL2 -0.180000 12.0110 0 + 21021 MEMB 105 POPC H7X HAL2 0.900000E-01 1.00800 0 + 21022 MEMB 105 POPC H7Y HAL2 0.900000E-01 1.00800 0 + 21023 MEMB 105 POPC C38 CTL2 -0.180000 12.0110 0 + 21024 MEMB 105 POPC H8X HAL2 0.900000E-01 1.00800 0 + 21025 MEMB 105 POPC H8Y HAL2 0.900000E-01 1.00800 0 + 21026 MEMB 105 POPC C39 CTL2 -0.180000 12.0110 0 + 21027 MEMB 105 POPC H9X HAL2 0.900000E-01 1.00800 0 + 21028 MEMB 105 POPC H9Y HAL2 0.900000E-01 1.00800 0 + 21029 MEMB 105 POPC C310 CTL2 -0.180000 12.0110 0 + 21030 MEMB 105 POPC H10X HAL2 0.900000E-01 1.00800 0 + 21031 MEMB 105 POPC H10Y HAL2 0.900000E-01 1.00800 0 + 21032 MEMB 105 POPC C311 CTL2 -0.180000 12.0110 0 + 21033 MEMB 105 POPC H11X HAL2 0.900000E-01 1.00800 0 + 21034 MEMB 105 POPC H11Y HAL2 0.900000E-01 1.00800 0 + 21035 MEMB 105 POPC C312 CTL2 -0.180000 12.0110 0 + 21036 MEMB 105 POPC H12X HAL2 0.900000E-01 1.00800 0 + 21037 MEMB 105 POPC H12Y HAL2 0.900000E-01 1.00800 0 + 21038 MEMB 105 POPC C313 CTL2 -0.180000 12.0110 0 + 21039 MEMB 105 POPC H13X HAL2 0.900000E-01 1.00800 0 + 21040 MEMB 105 POPC H13Y HAL2 0.900000E-01 1.00800 0 + 21041 MEMB 105 POPC C314 CTL2 -0.180000 12.0110 0 + 21042 MEMB 105 POPC H14X HAL2 0.900000E-01 1.00800 0 + 21043 MEMB 105 POPC H14Y HAL2 0.900000E-01 1.00800 0 + 21044 MEMB 105 POPC C315 CTL2 -0.180000 12.0110 0 + 21045 MEMB 105 POPC H15X HAL2 0.900000E-01 1.00800 0 + 21046 MEMB 105 POPC H15Y HAL2 0.900000E-01 1.00800 0 + 21047 MEMB 105 POPC C316 CTL3 -0.270000 12.0110 0 + 21048 MEMB 105 POPC H16X HAL3 0.900000E-01 1.00800 0 + 21049 MEMB 105 POPC H16Y HAL3 0.900000E-01 1.00800 0 + 21050 MEMB 105 POPC H16Z HAL3 0.900000E-01 1.00800 0 + 21051 MEMB 106 POPC N NTL -0.600000 14.0070 0 + 21052 MEMB 106 POPC C12 CTL2 -0.100000 12.0110 0 + 21053 MEMB 106 POPC H12A HL 0.250000 1.00800 0 + 21054 MEMB 106 POPC H12B HL 0.250000 1.00800 0 + 21055 MEMB 106 POPC C13 CTL5 -0.350000 12.0110 0 + 21056 MEMB 106 POPC H13A HL 0.250000 1.00800 0 + 21057 MEMB 106 POPC H13B HL 0.250000 1.00800 0 + 21058 MEMB 106 POPC H13C HL 0.250000 1.00800 0 + 21059 MEMB 106 POPC C14 CTL5 -0.350000 12.0110 0 + 21060 MEMB 106 POPC H14A HL 0.250000 1.00800 0 + 21061 MEMB 106 POPC H14B HL 0.250000 1.00800 0 + 21062 MEMB 106 POPC H14C HL 0.250000 1.00800 0 + 21063 MEMB 106 POPC C15 CTL5 -0.350000 12.0110 0 + 21064 MEMB 106 POPC H15A HL 0.250000 1.00800 0 + 21065 MEMB 106 POPC H15B HL 0.250000 1.00800 0 + 21066 MEMB 106 POPC H15C HL 0.250000 1.00800 0 + 21067 MEMB 106 POPC C11 CTL2 -0.800000E-01 12.0110 0 + 21068 MEMB 106 POPC H11A HAL2 0.900000E-01 1.00800 0 + 21069 MEMB 106 POPC H11B HAL2 0.900000E-01 1.00800 0 + 21070 MEMB 106 POPC P PL 1.50000 30.9740 0 + 21071 MEMB 106 POPC O13 O2L -0.780000 15.9994 0 + 21072 MEMB 106 POPC O14 O2L -0.780000 15.9994 0 + 21073 MEMB 106 POPC O12 OSLP -0.570000 15.9994 0 + 21074 MEMB 106 POPC O11 OSLP -0.570000 15.9994 0 + 21075 MEMB 106 POPC C1 CTL2 -0.800000E-01 12.0110 0 + 21076 MEMB 106 POPC HA HAL2 0.900000E-01 1.00800 0 + 21077 MEMB 106 POPC HB HAL2 0.900000E-01 1.00800 0 + 21078 MEMB 106 POPC C2 CTL1 0.170000 12.0110 0 + 21079 MEMB 106 POPC HS HAL1 0.900000E-01 1.00800 0 + 21080 MEMB 106 POPC O21 OSL -0.490000 15.9994 0 + 21081 MEMB 106 POPC C21 CL 0.900000 12.0110 0 + 21082 MEMB 106 POPC O22 OBL -0.630000 15.9994 0 + 21083 MEMB 106 POPC C22 CTL2 -0.220000 12.0110 0 + 21084 MEMB 106 POPC H2R HAL2 0.900000E-01 1.00800 0 + 21085 MEMB 106 POPC H2S HAL2 0.900000E-01 1.00800 0 + 21086 MEMB 106 POPC C3 CTL2 0.800000E-01 12.0110 0 + 21087 MEMB 106 POPC HX HAL2 0.900000E-01 1.00800 0 + 21088 MEMB 106 POPC HY HAL2 0.900000E-01 1.00800 0 + 21089 MEMB 106 POPC O31 OSL -0.490000 15.9994 0 + 21090 MEMB 106 POPC C31 CL 0.900000 12.0110 0 + 21091 MEMB 106 POPC O32 OBL -0.630000 15.9994 0 + 21092 MEMB 106 POPC C32 CTL2 -0.220000 12.0110 0 + 21093 MEMB 106 POPC H2X HAL2 0.900000E-01 1.00800 0 + 21094 MEMB 106 POPC H2Y HAL2 0.900000E-01 1.00800 0 + 21095 MEMB 106 POPC C23 CTL2 -0.180000 12.0110 0 + 21096 MEMB 106 POPC H3R HAL2 0.900000E-01 1.00800 0 + 21097 MEMB 106 POPC H3S HAL2 0.900000E-01 1.00800 0 + 21098 MEMB 106 POPC C24 CTL2 -0.180000 12.0110 0 + 21099 MEMB 106 POPC H4R HAL2 0.900000E-01 1.00800 0 + 21100 MEMB 106 POPC H4S HAL2 0.900000E-01 1.00800 0 + 21101 MEMB 106 POPC C25 CTL2 -0.180000 12.0110 0 + 21102 MEMB 106 POPC H5R HAL2 0.900000E-01 1.00800 0 + 21103 MEMB 106 POPC H5S HAL2 0.900000E-01 1.00800 0 + 21104 MEMB 106 POPC C26 CTL2 -0.180000 12.0110 0 + 21105 MEMB 106 POPC H6R HAL2 0.900000E-01 1.00800 0 + 21106 MEMB 106 POPC H6S HAL2 0.900000E-01 1.00800 0 + 21107 MEMB 106 POPC C27 CTL2 -0.180000 12.0110 0 + 21108 MEMB 106 POPC H7R HAL2 0.900000E-01 1.00800 0 + 21109 MEMB 106 POPC H7S HAL2 0.900000E-01 1.00800 0 + 21110 MEMB 106 POPC C28 CTL2 -0.180000 12.0110 0 + 21111 MEMB 106 POPC H8R HAL2 0.900000E-01 1.00800 0 + 21112 MEMB 106 POPC H8S HAL2 0.900000E-01 1.00800 0 + 21113 MEMB 106 POPC C29 CEL1 -0.150000 12.0110 0 + 21114 MEMB 106 POPC H91 HEL1 0.150000 1.00800 0 + 21115 MEMB 106 POPC C210 CEL1 -0.150000 12.0110 0 + 21116 MEMB 106 POPC H101 HEL1 0.150000 1.00800 0 + 21117 MEMB 106 POPC C211 CTL2 -0.180000 12.0110 0 + 21118 MEMB 106 POPC H11R HAL2 0.900000E-01 1.00800 0 + 21119 MEMB 106 POPC H11S HAL2 0.900000E-01 1.00800 0 + 21120 MEMB 106 POPC C212 CTL2 -0.180000 12.0110 0 + 21121 MEMB 106 POPC H12R HAL2 0.900000E-01 1.00800 0 + 21122 MEMB 106 POPC H12S HAL2 0.900000E-01 1.00800 0 + 21123 MEMB 106 POPC C213 CTL2 -0.180000 12.0110 0 + 21124 MEMB 106 POPC H13R HAL2 0.900000E-01 1.00800 0 + 21125 MEMB 106 POPC H13S HAL2 0.900000E-01 1.00800 0 + 21126 MEMB 106 POPC C214 CTL2 -0.180000 12.0110 0 + 21127 MEMB 106 POPC H14R HAL2 0.900000E-01 1.00800 0 + 21128 MEMB 106 POPC H14S HAL2 0.900000E-01 1.00800 0 + 21129 MEMB 106 POPC C215 CTL2 -0.180000 12.0110 0 + 21130 MEMB 106 POPC H15R HAL2 0.900000E-01 1.00800 0 + 21131 MEMB 106 POPC H15S HAL2 0.900000E-01 1.00800 0 + 21132 MEMB 106 POPC C216 CTL2 -0.180000 12.0110 0 + 21133 MEMB 106 POPC H16R HAL2 0.900000E-01 1.00800 0 + 21134 MEMB 106 POPC H16S HAL2 0.900000E-01 1.00800 0 + 21135 MEMB 106 POPC C217 CTL2 -0.180000 12.0110 0 + 21136 MEMB 106 POPC H17R HAL2 0.900000E-01 1.00800 0 + 21137 MEMB 106 POPC H17S HAL2 0.900000E-01 1.00800 0 + 21138 MEMB 106 POPC C218 CTL3 -0.270000 12.0110 0 + 21139 MEMB 106 POPC H18R HAL3 0.900000E-01 1.00800 0 + 21140 MEMB 106 POPC H18S HAL3 0.900000E-01 1.00800 0 + 21141 MEMB 106 POPC H18T HAL3 0.900000E-01 1.00800 0 + 21142 MEMB 106 POPC C33 CTL2 -0.180000 12.0110 0 + 21143 MEMB 106 POPC H3X HAL2 0.900000E-01 1.00800 0 + 21144 MEMB 106 POPC H3Y HAL2 0.900000E-01 1.00800 0 + 21145 MEMB 106 POPC C34 CTL2 -0.180000 12.0110 0 + 21146 MEMB 106 POPC H4X HAL2 0.900000E-01 1.00800 0 + 21147 MEMB 106 POPC H4Y HAL2 0.900000E-01 1.00800 0 + 21148 MEMB 106 POPC C35 CTL2 -0.180000 12.0110 0 + 21149 MEMB 106 POPC H5X HAL2 0.900000E-01 1.00800 0 + 21150 MEMB 106 POPC H5Y HAL2 0.900000E-01 1.00800 0 + 21151 MEMB 106 POPC C36 CTL2 -0.180000 12.0110 0 + 21152 MEMB 106 POPC H6X HAL2 0.900000E-01 1.00800 0 + 21153 MEMB 106 POPC H6Y HAL2 0.900000E-01 1.00800 0 + 21154 MEMB 106 POPC C37 CTL2 -0.180000 12.0110 0 + 21155 MEMB 106 POPC H7X HAL2 0.900000E-01 1.00800 0 + 21156 MEMB 106 POPC H7Y HAL2 0.900000E-01 1.00800 0 + 21157 MEMB 106 POPC C38 CTL2 -0.180000 12.0110 0 + 21158 MEMB 106 POPC H8X HAL2 0.900000E-01 1.00800 0 + 21159 MEMB 106 POPC H8Y HAL2 0.900000E-01 1.00800 0 + 21160 MEMB 106 POPC C39 CTL2 -0.180000 12.0110 0 + 21161 MEMB 106 POPC H9X HAL2 0.900000E-01 1.00800 0 + 21162 MEMB 106 POPC H9Y HAL2 0.900000E-01 1.00800 0 + 21163 MEMB 106 POPC C310 CTL2 -0.180000 12.0110 0 + 21164 MEMB 106 POPC H10X HAL2 0.900000E-01 1.00800 0 + 21165 MEMB 106 POPC H10Y HAL2 0.900000E-01 1.00800 0 + 21166 MEMB 106 POPC C311 CTL2 -0.180000 12.0110 0 + 21167 MEMB 106 POPC H11X HAL2 0.900000E-01 1.00800 0 + 21168 MEMB 106 POPC H11Y HAL2 0.900000E-01 1.00800 0 + 21169 MEMB 106 POPC C312 CTL2 -0.180000 12.0110 0 + 21170 MEMB 106 POPC H12X HAL2 0.900000E-01 1.00800 0 + 21171 MEMB 106 POPC H12Y HAL2 0.900000E-01 1.00800 0 + 21172 MEMB 106 POPC C313 CTL2 -0.180000 12.0110 0 + 21173 MEMB 106 POPC H13X HAL2 0.900000E-01 1.00800 0 + 21174 MEMB 106 POPC H13Y HAL2 0.900000E-01 1.00800 0 + 21175 MEMB 106 POPC C314 CTL2 -0.180000 12.0110 0 + 21176 MEMB 106 POPC H14X HAL2 0.900000E-01 1.00800 0 + 21177 MEMB 106 POPC H14Y HAL2 0.900000E-01 1.00800 0 + 21178 MEMB 106 POPC C315 CTL2 -0.180000 12.0110 0 + 21179 MEMB 106 POPC H15X HAL2 0.900000E-01 1.00800 0 + 21180 MEMB 106 POPC H15Y HAL2 0.900000E-01 1.00800 0 + 21181 MEMB 106 POPC C316 CTL3 -0.270000 12.0110 0 + 21182 MEMB 106 POPC H16X HAL3 0.900000E-01 1.00800 0 + 21183 MEMB 106 POPC H16Y HAL3 0.900000E-01 1.00800 0 + 21184 MEMB 106 POPC H16Z HAL3 0.900000E-01 1.00800 0 + 21185 MEMB 107 POPC N NTL -0.600000 14.0070 0 + 21186 MEMB 107 POPC C12 CTL2 -0.100000 12.0110 0 + 21187 MEMB 107 POPC H12A HL 0.250000 1.00800 0 + 21188 MEMB 107 POPC H12B HL 0.250000 1.00800 0 + 21189 MEMB 107 POPC C13 CTL5 -0.350000 12.0110 0 + 21190 MEMB 107 POPC H13A HL 0.250000 1.00800 0 + 21191 MEMB 107 POPC H13B HL 0.250000 1.00800 0 + 21192 MEMB 107 POPC H13C HL 0.250000 1.00800 0 + 21193 MEMB 107 POPC C14 CTL5 -0.350000 12.0110 0 + 21194 MEMB 107 POPC H14A HL 0.250000 1.00800 0 + 21195 MEMB 107 POPC H14B HL 0.250000 1.00800 0 + 21196 MEMB 107 POPC H14C HL 0.250000 1.00800 0 + 21197 MEMB 107 POPC C15 CTL5 -0.350000 12.0110 0 + 21198 MEMB 107 POPC H15A HL 0.250000 1.00800 0 + 21199 MEMB 107 POPC H15B HL 0.250000 1.00800 0 + 21200 MEMB 107 POPC H15C HL 0.250000 1.00800 0 + 21201 MEMB 107 POPC C11 CTL2 -0.800000E-01 12.0110 0 + 21202 MEMB 107 POPC H11A HAL2 0.900000E-01 1.00800 0 + 21203 MEMB 107 POPC H11B HAL2 0.900000E-01 1.00800 0 + 21204 MEMB 107 POPC P PL 1.50000 30.9740 0 + 21205 MEMB 107 POPC O13 O2L -0.780000 15.9994 0 + 21206 MEMB 107 POPC O14 O2L -0.780000 15.9994 0 + 21207 MEMB 107 POPC O12 OSLP -0.570000 15.9994 0 + 21208 MEMB 107 POPC O11 OSLP -0.570000 15.9994 0 + 21209 MEMB 107 POPC C1 CTL2 -0.800000E-01 12.0110 0 + 21210 MEMB 107 POPC HA HAL2 0.900000E-01 1.00800 0 + 21211 MEMB 107 POPC HB HAL2 0.900000E-01 1.00800 0 + 21212 MEMB 107 POPC C2 CTL1 0.170000 12.0110 0 + 21213 MEMB 107 POPC HS HAL1 0.900000E-01 1.00800 0 + 21214 MEMB 107 POPC O21 OSL -0.490000 15.9994 0 + 21215 MEMB 107 POPC C21 CL 0.900000 12.0110 0 + 21216 MEMB 107 POPC O22 OBL -0.630000 15.9994 0 + 21217 MEMB 107 POPC C22 CTL2 -0.220000 12.0110 0 + 21218 MEMB 107 POPC H2R HAL2 0.900000E-01 1.00800 0 + 21219 MEMB 107 POPC H2S HAL2 0.900000E-01 1.00800 0 + 21220 MEMB 107 POPC C3 CTL2 0.800000E-01 12.0110 0 + 21221 MEMB 107 POPC HX HAL2 0.900000E-01 1.00800 0 + 21222 MEMB 107 POPC HY HAL2 0.900000E-01 1.00800 0 + 21223 MEMB 107 POPC O31 OSL -0.490000 15.9994 0 + 21224 MEMB 107 POPC C31 CL 0.900000 12.0110 0 + 21225 MEMB 107 POPC O32 OBL -0.630000 15.9994 0 + 21226 MEMB 107 POPC C32 CTL2 -0.220000 12.0110 0 + 21227 MEMB 107 POPC H2X HAL2 0.900000E-01 1.00800 0 + 21228 MEMB 107 POPC H2Y HAL2 0.900000E-01 1.00800 0 + 21229 MEMB 107 POPC C23 CTL2 -0.180000 12.0110 0 + 21230 MEMB 107 POPC H3R HAL2 0.900000E-01 1.00800 0 + 21231 MEMB 107 POPC H3S HAL2 0.900000E-01 1.00800 0 + 21232 MEMB 107 POPC C24 CTL2 -0.180000 12.0110 0 + 21233 MEMB 107 POPC H4R HAL2 0.900000E-01 1.00800 0 + 21234 MEMB 107 POPC H4S HAL2 0.900000E-01 1.00800 0 + 21235 MEMB 107 POPC C25 CTL2 -0.180000 12.0110 0 + 21236 MEMB 107 POPC H5R HAL2 0.900000E-01 1.00800 0 + 21237 MEMB 107 POPC H5S HAL2 0.900000E-01 1.00800 0 + 21238 MEMB 107 POPC C26 CTL2 -0.180000 12.0110 0 + 21239 MEMB 107 POPC H6R HAL2 0.900000E-01 1.00800 0 + 21240 MEMB 107 POPC H6S HAL2 0.900000E-01 1.00800 0 + 21241 MEMB 107 POPC C27 CTL2 -0.180000 12.0110 0 + 21242 MEMB 107 POPC H7R HAL2 0.900000E-01 1.00800 0 + 21243 MEMB 107 POPC H7S HAL2 0.900000E-01 1.00800 0 + 21244 MEMB 107 POPC C28 CTL2 -0.180000 12.0110 0 + 21245 MEMB 107 POPC H8R HAL2 0.900000E-01 1.00800 0 + 21246 MEMB 107 POPC H8S HAL2 0.900000E-01 1.00800 0 + 21247 MEMB 107 POPC C29 CEL1 -0.150000 12.0110 0 + 21248 MEMB 107 POPC H91 HEL1 0.150000 1.00800 0 + 21249 MEMB 107 POPC C210 CEL1 -0.150000 12.0110 0 + 21250 MEMB 107 POPC H101 HEL1 0.150000 1.00800 0 + 21251 MEMB 107 POPC C211 CTL2 -0.180000 12.0110 0 + 21252 MEMB 107 POPC H11R HAL2 0.900000E-01 1.00800 0 + 21253 MEMB 107 POPC H11S HAL2 0.900000E-01 1.00800 0 + 21254 MEMB 107 POPC C212 CTL2 -0.180000 12.0110 0 + 21255 MEMB 107 POPC H12R HAL2 0.900000E-01 1.00800 0 + 21256 MEMB 107 POPC H12S HAL2 0.900000E-01 1.00800 0 + 21257 MEMB 107 POPC C213 CTL2 -0.180000 12.0110 0 + 21258 MEMB 107 POPC H13R HAL2 0.900000E-01 1.00800 0 + 21259 MEMB 107 POPC H13S HAL2 0.900000E-01 1.00800 0 + 21260 MEMB 107 POPC C214 CTL2 -0.180000 12.0110 0 + 21261 MEMB 107 POPC H14R HAL2 0.900000E-01 1.00800 0 + 21262 MEMB 107 POPC H14S HAL2 0.900000E-01 1.00800 0 + 21263 MEMB 107 POPC C215 CTL2 -0.180000 12.0110 0 + 21264 MEMB 107 POPC H15R HAL2 0.900000E-01 1.00800 0 + 21265 MEMB 107 POPC H15S HAL2 0.900000E-01 1.00800 0 + 21266 MEMB 107 POPC C216 CTL2 -0.180000 12.0110 0 + 21267 MEMB 107 POPC H16R HAL2 0.900000E-01 1.00800 0 + 21268 MEMB 107 POPC H16S HAL2 0.900000E-01 1.00800 0 + 21269 MEMB 107 POPC C217 CTL2 -0.180000 12.0110 0 + 21270 MEMB 107 POPC H17R HAL2 0.900000E-01 1.00800 0 + 21271 MEMB 107 POPC H17S HAL2 0.900000E-01 1.00800 0 + 21272 MEMB 107 POPC C218 CTL3 -0.270000 12.0110 0 + 21273 MEMB 107 POPC H18R HAL3 0.900000E-01 1.00800 0 + 21274 MEMB 107 POPC H18S HAL3 0.900000E-01 1.00800 0 + 21275 MEMB 107 POPC H18T HAL3 0.900000E-01 1.00800 0 + 21276 MEMB 107 POPC C33 CTL2 -0.180000 12.0110 0 + 21277 MEMB 107 POPC H3X HAL2 0.900000E-01 1.00800 0 + 21278 MEMB 107 POPC H3Y HAL2 0.900000E-01 1.00800 0 + 21279 MEMB 107 POPC C34 CTL2 -0.180000 12.0110 0 + 21280 MEMB 107 POPC H4X HAL2 0.900000E-01 1.00800 0 + 21281 MEMB 107 POPC H4Y HAL2 0.900000E-01 1.00800 0 + 21282 MEMB 107 POPC C35 CTL2 -0.180000 12.0110 0 + 21283 MEMB 107 POPC H5X HAL2 0.900000E-01 1.00800 0 + 21284 MEMB 107 POPC H5Y HAL2 0.900000E-01 1.00800 0 + 21285 MEMB 107 POPC C36 CTL2 -0.180000 12.0110 0 + 21286 MEMB 107 POPC H6X HAL2 0.900000E-01 1.00800 0 + 21287 MEMB 107 POPC H6Y HAL2 0.900000E-01 1.00800 0 + 21288 MEMB 107 POPC C37 CTL2 -0.180000 12.0110 0 + 21289 MEMB 107 POPC H7X HAL2 0.900000E-01 1.00800 0 + 21290 MEMB 107 POPC H7Y HAL2 0.900000E-01 1.00800 0 + 21291 MEMB 107 POPC C38 CTL2 -0.180000 12.0110 0 + 21292 MEMB 107 POPC H8X HAL2 0.900000E-01 1.00800 0 + 21293 MEMB 107 POPC H8Y HAL2 0.900000E-01 1.00800 0 + 21294 MEMB 107 POPC C39 CTL2 -0.180000 12.0110 0 + 21295 MEMB 107 POPC H9X HAL2 0.900000E-01 1.00800 0 + 21296 MEMB 107 POPC H9Y HAL2 0.900000E-01 1.00800 0 + 21297 MEMB 107 POPC C310 CTL2 -0.180000 12.0110 0 + 21298 MEMB 107 POPC H10X HAL2 0.900000E-01 1.00800 0 + 21299 MEMB 107 POPC H10Y HAL2 0.900000E-01 1.00800 0 + 21300 MEMB 107 POPC C311 CTL2 -0.180000 12.0110 0 + 21301 MEMB 107 POPC H11X HAL2 0.900000E-01 1.00800 0 + 21302 MEMB 107 POPC H11Y HAL2 0.900000E-01 1.00800 0 + 21303 MEMB 107 POPC C312 CTL2 -0.180000 12.0110 0 + 21304 MEMB 107 POPC H12X HAL2 0.900000E-01 1.00800 0 + 21305 MEMB 107 POPC H12Y HAL2 0.900000E-01 1.00800 0 + 21306 MEMB 107 POPC C313 CTL2 -0.180000 12.0110 0 + 21307 MEMB 107 POPC H13X HAL2 0.900000E-01 1.00800 0 + 21308 MEMB 107 POPC H13Y HAL2 0.900000E-01 1.00800 0 + 21309 MEMB 107 POPC C314 CTL2 -0.180000 12.0110 0 + 21310 MEMB 107 POPC H14X HAL2 0.900000E-01 1.00800 0 + 21311 MEMB 107 POPC H14Y HAL2 0.900000E-01 1.00800 0 + 21312 MEMB 107 POPC C315 CTL2 -0.180000 12.0110 0 + 21313 MEMB 107 POPC H15X HAL2 0.900000E-01 1.00800 0 + 21314 MEMB 107 POPC H15Y HAL2 0.900000E-01 1.00800 0 + 21315 MEMB 107 POPC C316 CTL3 -0.270000 12.0110 0 + 21316 MEMB 107 POPC H16X HAL3 0.900000E-01 1.00800 0 + 21317 MEMB 107 POPC H16Y HAL3 0.900000E-01 1.00800 0 + 21318 MEMB 107 POPC H16Z HAL3 0.900000E-01 1.00800 0 + 21319 MEMB 108 POPC N NTL -0.600000 14.0070 0 + 21320 MEMB 108 POPC C12 CTL2 -0.100000 12.0110 0 + 21321 MEMB 108 POPC H12A HL 0.250000 1.00800 0 + 21322 MEMB 108 POPC H12B HL 0.250000 1.00800 0 + 21323 MEMB 108 POPC C13 CTL5 -0.350000 12.0110 0 + 21324 MEMB 108 POPC H13A HL 0.250000 1.00800 0 + 21325 MEMB 108 POPC H13B HL 0.250000 1.00800 0 + 21326 MEMB 108 POPC H13C HL 0.250000 1.00800 0 + 21327 MEMB 108 POPC C14 CTL5 -0.350000 12.0110 0 + 21328 MEMB 108 POPC H14A HL 0.250000 1.00800 0 + 21329 MEMB 108 POPC H14B HL 0.250000 1.00800 0 + 21330 MEMB 108 POPC H14C HL 0.250000 1.00800 0 + 21331 MEMB 108 POPC C15 CTL5 -0.350000 12.0110 0 + 21332 MEMB 108 POPC H15A HL 0.250000 1.00800 0 + 21333 MEMB 108 POPC H15B HL 0.250000 1.00800 0 + 21334 MEMB 108 POPC H15C HL 0.250000 1.00800 0 + 21335 MEMB 108 POPC C11 CTL2 -0.800000E-01 12.0110 0 + 21336 MEMB 108 POPC H11A HAL2 0.900000E-01 1.00800 0 + 21337 MEMB 108 POPC H11B HAL2 0.900000E-01 1.00800 0 + 21338 MEMB 108 POPC P PL 1.50000 30.9740 0 + 21339 MEMB 108 POPC O13 O2L -0.780000 15.9994 0 + 21340 MEMB 108 POPC O14 O2L -0.780000 15.9994 0 + 21341 MEMB 108 POPC O12 OSLP -0.570000 15.9994 0 + 21342 MEMB 108 POPC O11 OSLP -0.570000 15.9994 0 + 21343 MEMB 108 POPC C1 CTL2 -0.800000E-01 12.0110 0 + 21344 MEMB 108 POPC HA HAL2 0.900000E-01 1.00800 0 + 21345 MEMB 108 POPC HB HAL2 0.900000E-01 1.00800 0 + 21346 MEMB 108 POPC C2 CTL1 0.170000 12.0110 0 + 21347 MEMB 108 POPC HS HAL1 0.900000E-01 1.00800 0 + 21348 MEMB 108 POPC O21 OSL -0.490000 15.9994 0 + 21349 MEMB 108 POPC C21 CL 0.900000 12.0110 0 + 21350 MEMB 108 POPC O22 OBL -0.630000 15.9994 0 + 21351 MEMB 108 POPC C22 CTL2 -0.220000 12.0110 0 + 21352 MEMB 108 POPC H2R HAL2 0.900000E-01 1.00800 0 + 21353 MEMB 108 POPC H2S HAL2 0.900000E-01 1.00800 0 + 21354 MEMB 108 POPC C3 CTL2 0.800000E-01 12.0110 0 + 21355 MEMB 108 POPC HX HAL2 0.900000E-01 1.00800 0 + 21356 MEMB 108 POPC HY HAL2 0.900000E-01 1.00800 0 + 21357 MEMB 108 POPC O31 OSL -0.490000 15.9994 0 + 21358 MEMB 108 POPC C31 CL 0.900000 12.0110 0 + 21359 MEMB 108 POPC O32 OBL -0.630000 15.9994 0 + 21360 MEMB 108 POPC C32 CTL2 -0.220000 12.0110 0 + 21361 MEMB 108 POPC H2X HAL2 0.900000E-01 1.00800 0 + 21362 MEMB 108 POPC H2Y HAL2 0.900000E-01 1.00800 0 + 21363 MEMB 108 POPC C23 CTL2 -0.180000 12.0110 0 + 21364 MEMB 108 POPC H3R HAL2 0.900000E-01 1.00800 0 + 21365 MEMB 108 POPC H3S HAL2 0.900000E-01 1.00800 0 + 21366 MEMB 108 POPC C24 CTL2 -0.180000 12.0110 0 + 21367 MEMB 108 POPC H4R HAL2 0.900000E-01 1.00800 0 + 21368 MEMB 108 POPC H4S HAL2 0.900000E-01 1.00800 0 + 21369 MEMB 108 POPC C25 CTL2 -0.180000 12.0110 0 + 21370 MEMB 108 POPC H5R HAL2 0.900000E-01 1.00800 0 + 21371 MEMB 108 POPC H5S HAL2 0.900000E-01 1.00800 0 + 21372 MEMB 108 POPC C26 CTL2 -0.180000 12.0110 0 + 21373 MEMB 108 POPC H6R HAL2 0.900000E-01 1.00800 0 + 21374 MEMB 108 POPC H6S HAL2 0.900000E-01 1.00800 0 + 21375 MEMB 108 POPC C27 CTL2 -0.180000 12.0110 0 + 21376 MEMB 108 POPC H7R HAL2 0.900000E-01 1.00800 0 + 21377 MEMB 108 POPC H7S HAL2 0.900000E-01 1.00800 0 + 21378 MEMB 108 POPC C28 CTL2 -0.180000 12.0110 0 + 21379 MEMB 108 POPC H8R HAL2 0.900000E-01 1.00800 0 + 21380 MEMB 108 POPC H8S HAL2 0.900000E-01 1.00800 0 + 21381 MEMB 108 POPC C29 CEL1 -0.150000 12.0110 0 + 21382 MEMB 108 POPC H91 HEL1 0.150000 1.00800 0 + 21383 MEMB 108 POPC C210 CEL1 -0.150000 12.0110 0 + 21384 MEMB 108 POPC H101 HEL1 0.150000 1.00800 0 + 21385 MEMB 108 POPC C211 CTL2 -0.180000 12.0110 0 + 21386 MEMB 108 POPC H11R HAL2 0.900000E-01 1.00800 0 + 21387 MEMB 108 POPC H11S HAL2 0.900000E-01 1.00800 0 + 21388 MEMB 108 POPC C212 CTL2 -0.180000 12.0110 0 + 21389 MEMB 108 POPC H12R HAL2 0.900000E-01 1.00800 0 + 21390 MEMB 108 POPC H12S HAL2 0.900000E-01 1.00800 0 + 21391 MEMB 108 POPC C213 CTL2 -0.180000 12.0110 0 + 21392 MEMB 108 POPC H13R HAL2 0.900000E-01 1.00800 0 + 21393 MEMB 108 POPC H13S HAL2 0.900000E-01 1.00800 0 + 21394 MEMB 108 POPC C214 CTL2 -0.180000 12.0110 0 + 21395 MEMB 108 POPC H14R HAL2 0.900000E-01 1.00800 0 + 21396 MEMB 108 POPC H14S HAL2 0.900000E-01 1.00800 0 + 21397 MEMB 108 POPC C215 CTL2 -0.180000 12.0110 0 + 21398 MEMB 108 POPC H15R HAL2 0.900000E-01 1.00800 0 + 21399 MEMB 108 POPC H15S HAL2 0.900000E-01 1.00800 0 + 21400 MEMB 108 POPC C216 CTL2 -0.180000 12.0110 0 + 21401 MEMB 108 POPC H16R HAL2 0.900000E-01 1.00800 0 + 21402 MEMB 108 POPC H16S HAL2 0.900000E-01 1.00800 0 + 21403 MEMB 108 POPC C217 CTL2 -0.180000 12.0110 0 + 21404 MEMB 108 POPC H17R HAL2 0.900000E-01 1.00800 0 + 21405 MEMB 108 POPC H17S HAL2 0.900000E-01 1.00800 0 + 21406 MEMB 108 POPC C218 CTL3 -0.270000 12.0110 0 + 21407 MEMB 108 POPC H18R HAL3 0.900000E-01 1.00800 0 + 21408 MEMB 108 POPC H18S HAL3 0.900000E-01 1.00800 0 + 21409 MEMB 108 POPC H18T HAL3 0.900000E-01 1.00800 0 + 21410 MEMB 108 POPC C33 CTL2 -0.180000 12.0110 0 + 21411 MEMB 108 POPC H3X HAL2 0.900000E-01 1.00800 0 + 21412 MEMB 108 POPC H3Y HAL2 0.900000E-01 1.00800 0 + 21413 MEMB 108 POPC C34 CTL2 -0.180000 12.0110 0 + 21414 MEMB 108 POPC H4X HAL2 0.900000E-01 1.00800 0 + 21415 MEMB 108 POPC H4Y HAL2 0.900000E-01 1.00800 0 + 21416 MEMB 108 POPC C35 CTL2 -0.180000 12.0110 0 + 21417 MEMB 108 POPC H5X HAL2 0.900000E-01 1.00800 0 + 21418 MEMB 108 POPC H5Y HAL2 0.900000E-01 1.00800 0 + 21419 MEMB 108 POPC C36 CTL2 -0.180000 12.0110 0 + 21420 MEMB 108 POPC H6X HAL2 0.900000E-01 1.00800 0 + 21421 MEMB 108 POPC H6Y HAL2 0.900000E-01 1.00800 0 + 21422 MEMB 108 POPC C37 CTL2 -0.180000 12.0110 0 + 21423 MEMB 108 POPC H7X HAL2 0.900000E-01 1.00800 0 + 21424 MEMB 108 POPC H7Y HAL2 0.900000E-01 1.00800 0 + 21425 MEMB 108 POPC C38 CTL2 -0.180000 12.0110 0 + 21426 MEMB 108 POPC H8X HAL2 0.900000E-01 1.00800 0 + 21427 MEMB 108 POPC H8Y HAL2 0.900000E-01 1.00800 0 + 21428 MEMB 108 POPC C39 CTL2 -0.180000 12.0110 0 + 21429 MEMB 108 POPC H9X HAL2 0.900000E-01 1.00800 0 + 21430 MEMB 108 POPC H9Y HAL2 0.900000E-01 1.00800 0 + 21431 MEMB 108 POPC C310 CTL2 -0.180000 12.0110 0 + 21432 MEMB 108 POPC H10X HAL2 0.900000E-01 1.00800 0 + 21433 MEMB 108 POPC H10Y HAL2 0.900000E-01 1.00800 0 + 21434 MEMB 108 POPC C311 CTL2 -0.180000 12.0110 0 + 21435 MEMB 108 POPC H11X HAL2 0.900000E-01 1.00800 0 + 21436 MEMB 108 POPC H11Y HAL2 0.900000E-01 1.00800 0 + 21437 MEMB 108 POPC C312 CTL2 -0.180000 12.0110 0 + 21438 MEMB 108 POPC H12X HAL2 0.900000E-01 1.00800 0 + 21439 MEMB 108 POPC H12Y HAL2 0.900000E-01 1.00800 0 + 21440 MEMB 108 POPC C313 CTL2 -0.180000 12.0110 0 + 21441 MEMB 108 POPC H13X HAL2 0.900000E-01 1.00800 0 + 21442 MEMB 108 POPC H13Y HAL2 0.900000E-01 1.00800 0 + 21443 MEMB 108 POPC C314 CTL2 -0.180000 12.0110 0 + 21444 MEMB 108 POPC H14X HAL2 0.900000E-01 1.00800 0 + 21445 MEMB 108 POPC H14Y HAL2 0.900000E-01 1.00800 0 + 21446 MEMB 108 POPC C315 CTL2 -0.180000 12.0110 0 + 21447 MEMB 108 POPC H15X HAL2 0.900000E-01 1.00800 0 + 21448 MEMB 108 POPC H15Y HAL2 0.900000E-01 1.00800 0 + 21449 MEMB 108 POPC C316 CTL3 -0.270000 12.0110 0 + 21450 MEMB 108 POPC H16X HAL3 0.900000E-01 1.00800 0 + 21451 MEMB 108 POPC H16Y HAL3 0.900000E-01 1.00800 0 + 21452 MEMB 108 POPC H16Z HAL3 0.900000E-01 1.00800 0 + 21453 MEMB 109 POPC N NTL -0.600000 14.0070 0 + 21454 MEMB 109 POPC C12 CTL2 -0.100000 12.0110 0 + 21455 MEMB 109 POPC H12A HL 0.250000 1.00800 0 + 21456 MEMB 109 POPC H12B HL 0.250000 1.00800 0 + 21457 MEMB 109 POPC C13 CTL5 -0.350000 12.0110 0 + 21458 MEMB 109 POPC H13A HL 0.250000 1.00800 0 + 21459 MEMB 109 POPC H13B HL 0.250000 1.00800 0 + 21460 MEMB 109 POPC H13C HL 0.250000 1.00800 0 + 21461 MEMB 109 POPC C14 CTL5 -0.350000 12.0110 0 + 21462 MEMB 109 POPC H14A HL 0.250000 1.00800 0 + 21463 MEMB 109 POPC H14B HL 0.250000 1.00800 0 + 21464 MEMB 109 POPC H14C HL 0.250000 1.00800 0 + 21465 MEMB 109 POPC C15 CTL5 -0.350000 12.0110 0 + 21466 MEMB 109 POPC H15A HL 0.250000 1.00800 0 + 21467 MEMB 109 POPC H15B HL 0.250000 1.00800 0 + 21468 MEMB 109 POPC H15C HL 0.250000 1.00800 0 + 21469 MEMB 109 POPC C11 CTL2 -0.800000E-01 12.0110 0 + 21470 MEMB 109 POPC H11A HAL2 0.900000E-01 1.00800 0 + 21471 MEMB 109 POPC H11B HAL2 0.900000E-01 1.00800 0 + 21472 MEMB 109 POPC P PL 1.50000 30.9740 0 + 21473 MEMB 109 POPC O13 O2L -0.780000 15.9994 0 + 21474 MEMB 109 POPC O14 O2L -0.780000 15.9994 0 + 21475 MEMB 109 POPC O12 OSLP -0.570000 15.9994 0 + 21476 MEMB 109 POPC O11 OSLP -0.570000 15.9994 0 + 21477 MEMB 109 POPC C1 CTL2 -0.800000E-01 12.0110 0 + 21478 MEMB 109 POPC HA HAL2 0.900000E-01 1.00800 0 + 21479 MEMB 109 POPC HB HAL2 0.900000E-01 1.00800 0 + 21480 MEMB 109 POPC C2 CTL1 0.170000 12.0110 0 + 21481 MEMB 109 POPC HS HAL1 0.900000E-01 1.00800 0 + 21482 MEMB 109 POPC O21 OSL -0.490000 15.9994 0 + 21483 MEMB 109 POPC C21 CL 0.900000 12.0110 0 + 21484 MEMB 109 POPC O22 OBL -0.630000 15.9994 0 + 21485 MEMB 109 POPC C22 CTL2 -0.220000 12.0110 0 + 21486 MEMB 109 POPC H2R HAL2 0.900000E-01 1.00800 0 + 21487 MEMB 109 POPC H2S HAL2 0.900000E-01 1.00800 0 + 21488 MEMB 109 POPC C3 CTL2 0.800000E-01 12.0110 0 + 21489 MEMB 109 POPC HX HAL2 0.900000E-01 1.00800 0 + 21490 MEMB 109 POPC HY HAL2 0.900000E-01 1.00800 0 + 21491 MEMB 109 POPC O31 OSL -0.490000 15.9994 0 + 21492 MEMB 109 POPC C31 CL 0.900000 12.0110 0 + 21493 MEMB 109 POPC O32 OBL -0.630000 15.9994 0 + 21494 MEMB 109 POPC C32 CTL2 -0.220000 12.0110 0 + 21495 MEMB 109 POPC H2X HAL2 0.900000E-01 1.00800 0 + 21496 MEMB 109 POPC H2Y HAL2 0.900000E-01 1.00800 0 + 21497 MEMB 109 POPC C23 CTL2 -0.180000 12.0110 0 + 21498 MEMB 109 POPC H3R HAL2 0.900000E-01 1.00800 0 + 21499 MEMB 109 POPC H3S HAL2 0.900000E-01 1.00800 0 + 21500 MEMB 109 POPC C24 CTL2 -0.180000 12.0110 0 + 21501 MEMB 109 POPC H4R HAL2 0.900000E-01 1.00800 0 + 21502 MEMB 109 POPC H4S HAL2 0.900000E-01 1.00800 0 + 21503 MEMB 109 POPC C25 CTL2 -0.180000 12.0110 0 + 21504 MEMB 109 POPC H5R HAL2 0.900000E-01 1.00800 0 + 21505 MEMB 109 POPC H5S HAL2 0.900000E-01 1.00800 0 + 21506 MEMB 109 POPC C26 CTL2 -0.180000 12.0110 0 + 21507 MEMB 109 POPC H6R HAL2 0.900000E-01 1.00800 0 + 21508 MEMB 109 POPC H6S HAL2 0.900000E-01 1.00800 0 + 21509 MEMB 109 POPC C27 CTL2 -0.180000 12.0110 0 + 21510 MEMB 109 POPC H7R HAL2 0.900000E-01 1.00800 0 + 21511 MEMB 109 POPC H7S HAL2 0.900000E-01 1.00800 0 + 21512 MEMB 109 POPC C28 CTL2 -0.180000 12.0110 0 + 21513 MEMB 109 POPC H8R HAL2 0.900000E-01 1.00800 0 + 21514 MEMB 109 POPC H8S HAL2 0.900000E-01 1.00800 0 + 21515 MEMB 109 POPC C29 CEL1 -0.150000 12.0110 0 + 21516 MEMB 109 POPC H91 HEL1 0.150000 1.00800 0 + 21517 MEMB 109 POPC C210 CEL1 -0.150000 12.0110 0 + 21518 MEMB 109 POPC H101 HEL1 0.150000 1.00800 0 + 21519 MEMB 109 POPC C211 CTL2 -0.180000 12.0110 0 + 21520 MEMB 109 POPC H11R HAL2 0.900000E-01 1.00800 0 + 21521 MEMB 109 POPC H11S HAL2 0.900000E-01 1.00800 0 + 21522 MEMB 109 POPC C212 CTL2 -0.180000 12.0110 0 + 21523 MEMB 109 POPC H12R HAL2 0.900000E-01 1.00800 0 + 21524 MEMB 109 POPC H12S HAL2 0.900000E-01 1.00800 0 + 21525 MEMB 109 POPC C213 CTL2 -0.180000 12.0110 0 + 21526 MEMB 109 POPC H13R HAL2 0.900000E-01 1.00800 0 + 21527 MEMB 109 POPC H13S HAL2 0.900000E-01 1.00800 0 + 21528 MEMB 109 POPC C214 CTL2 -0.180000 12.0110 0 + 21529 MEMB 109 POPC H14R HAL2 0.900000E-01 1.00800 0 + 21530 MEMB 109 POPC H14S HAL2 0.900000E-01 1.00800 0 + 21531 MEMB 109 POPC C215 CTL2 -0.180000 12.0110 0 + 21532 MEMB 109 POPC H15R HAL2 0.900000E-01 1.00800 0 + 21533 MEMB 109 POPC H15S HAL2 0.900000E-01 1.00800 0 + 21534 MEMB 109 POPC C216 CTL2 -0.180000 12.0110 0 + 21535 MEMB 109 POPC H16R HAL2 0.900000E-01 1.00800 0 + 21536 MEMB 109 POPC H16S HAL2 0.900000E-01 1.00800 0 + 21537 MEMB 109 POPC C217 CTL2 -0.180000 12.0110 0 + 21538 MEMB 109 POPC H17R HAL2 0.900000E-01 1.00800 0 + 21539 MEMB 109 POPC H17S HAL2 0.900000E-01 1.00800 0 + 21540 MEMB 109 POPC C218 CTL3 -0.270000 12.0110 0 + 21541 MEMB 109 POPC H18R HAL3 0.900000E-01 1.00800 0 + 21542 MEMB 109 POPC H18S HAL3 0.900000E-01 1.00800 0 + 21543 MEMB 109 POPC H18T HAL3 0.900000E-01 1.00800 0 + 21544 MEMB 109 POPC C33 CTL2 -0.180000 12.0110 0 + 21545 MEMB 109 POPC H3X HAL2 0.900000E-01 1.00800 0 + 21546 MEMB 109 POPC H3Y HAL2 0.900000E-01 1.00800 0 + 21547 MEMB 109 POPC C34 CTL2 -0.180000 12.0110 0 + 21548 MEMB 109 POPC H4X HAL2 0.900000E-01 1.00800 0 + 21549 MEMB 109 POPC H4Y HAL2 0.900000E-01 1.00800 0 + 21550 MEMB 109 POPC C35 CTL2 -0.180000 12.0110 0 + 21551 MEMB 109 POPC H5X HAL2 0.900000E-01 1.00800 0 + 21552 MEMB 109 POPC H5Y HAL2 0.900000E-01 1.00800 0 + 21553 MEMB 109 POPC C36 CTL2 -0.180000 12.0110 0 + 21554 MEMB 109 POPC H6X HAL2 0.900000E-01 1.00800 0 + 21555 MEMB 109 POPC H6Y HAL2 0.900000E-01 1.00800 0 + 21556 MEMB 109 POPC C37 CTL2 -0.180000 12.0110 0 + 21557 MEMB 109 POPC H7X HAL2 0.900000E-01 1.00800 0 + 21558 MEMB 109 POPC H7Y HAL2 0.900000E-01 1.00800 0 + 21559 MEMB 109 POPC C38 CTL2 -0.180000 12.0110 0 + 21560 MEMB 109 POPC H8X HAL2 0.900000E-01 1.00800 0 + 21561 MEMB 109 POPC H8Y HAL2 0.900000E-01 1.00800 0 + 21562 MEMB 109 POPC C39 CTL2 -0.180000 12.0110 0 + 21563 MEMB 109 POPC H9X HAL2 0.900000E-01 1.00800 0 + 21564 MEMB 109 POPC H9Y HAL2 0.900000E-01 1.00800 0 + 21565 MEMB 109 POPC C310 CTL2 -0.180000 12.0110 0 + 21566 MEMB 109 POPC H10X HAL2 0.900000E-01 1.00800 0 + 21567 MEMB 109 POPC H10Y HAL2 0.900000E-01 1.00800 0 + 21568 MEMB 109 POPC C311 CTL2 -0.180000 12.0110 0 + 21569 MEMB 109 POPC H11X HAL2 0.900000E-01 1.00800 0 + 21570 MEMB 109 POPC H11Y HAL2 0.900000E-01 1.00800 0 + 21571 MEMB 109 POPC C312 CTL2 -0.180000 12.0110 0 + 21572 MEMB 109 POPC H12X HAL2 0.900000E-01 1.00800 0 + 21573 MEMB 109 POPC H12Y HAL2 0.900000E-01 1.00800 0 + 21574 MEMB 109 POPC C313 CTL2 -0.180000 12.0110 0 + 21575 MEMB 109 POPC H13X HAL2 0.900000E-01 1.00800 0 + 21576 MEMB 109 POPC H13Y HAL2 0.900000E-01 1.00800 0 + 21577 MEMB 109 POPC C314 CTL2 -0.180000 12.0110 0 + 21578 MEMB 109 POPC H14X HAL2 0.900000E-01 1.00800 0 + 21579 MEMB 109 POPC H14Y HAL2 0.900000E-01 1.00800 0 + 21580 MEMB 109 POPC C315 CTL2 -0.180000 12.0110 0 + 21581 MEMB 109 POPC H15X HAL2 0.900000E-01 1.00800 0 + 21582 MEMB 109 POPC H15Y HAL2 0.900000E-01 1.00800 0 + 21583 MEMB 109 POPC C316 CTL3 -0.270000 12.0110 0 + 21584 MEMB 109 POPC H16X HAL3 0.900000E-01 1.00800 0 + 21585 MEMB 109 POPC H16Y HAL3 0.900000E-01 1.00800 0 + 21586 MEMB 109 POPC H16Z HAL3 0.900000E-01 1.00800 0 + 21587 MEMB 110 POPC N NTL -0.600000 14.0070 0 + 21588 MEMB 110 POPC C12 CTL2 -0.100000 12.0110 0 + 21589 MEMB 110 POPC H12A HL 0.250000 1.00800 0 + 21590 MEMB 110 POPC H12B HL 0.250000 1.00800 0 + 21591 MEMB 110 POPC C13 CTL5 -0.350000 12.0110 0 + 21592 MEMB 110 POPC H13A HL 0.250000 1.00800 0 + 21593 MEMB 110 POPC H13B HL 0.250000 1.00800 0 + 21594 MEMB 110 POPC H13C HL 0.250000 1.00800 0 + 21595 MEMB 110 POPC C14 CTL5 -0.350000 12.0110 0 + 21596 MEMB 110 POPC H14A HL 0.250000 1.00800 0 + 21597 MEMB 110 POPC H14B HL 0.250000 1.00800 0 + 21598 MEMB 110 POPC H14C HL 0.250000 1.00800 0 + 21599 MEMB 110 POPC C15 CTL5 -0.350000 12.0110 0 + 21600 MEMB 110 POPC H15A HL 0.250000 1.00800 0 + 21601 MEMB 110 POPC H15B HL 0.250000 1.00800 0 + 21602 MEMB 110 POPC H15C HL 0.250000 1.00800 0 + 21603 MEMB 110 POPC C11 CTL2 -0.800000E-01 12.0110 0 + 21604 MEMB 110 POPC H11A HAL2 0.900000E-01 1.00800 0 + 21605 MEMB 110 POPC H11B HAL2 0.900000E-01 1.00800 0 + 21606 MEMB 110 POPC P PL 1.50000 30.9740 0 + 21607 MEMB 110 POPC O13 O2L -0.780000 15.9994 0 + 21608 MEMB 110 POPC O14 O2L -0.780000 15.9994 0 + 21609 MEMB 110 POPC O12 OSLP -0.570000 15.9994 0 + 21610 MEMB 110 POPC O11 OSLP -0.570000 15.9994 0 + 21611 MEMB 110 POPC C1 CTL2 -0.800000E-01 12.0110 0 + 21612 MEMB 110 POPC HA HAL2 0.900000E-01 1.00800 0 + 21613 MEMB 110 POPC HB HAL2 0.900000E-01 1.00800 0 + 21614 MEMB 110 POPC C2 CTL1 0.170000 12.0110 0 + 21615 MEMB 110 POPC HS HAL1 0.900000E-01 1.00800 0 + 21616 MEMB 110 POPC O21 OSL -0.490000 15.9994 0 + 21617 MEMB 110 POPC C21 CL 0.900000 12.0110 0 + 21618 MEMB 110 POPC O22 OBL -0.630000 15.9994 0 + 21619 MEMB 110 POPC C22 CTL2 -0.220000 12.0110 0 + 21620 MEMB 110 POPC H2R HAL2 0.900000E-01 1.00800 0 + 21621 MEMB 110 POPC H2S HAL2 0.900000E-01 1.00800 0 + 21622 MEMB 110 POPC C3 CTL2 0.800000E-01 12.0110 0 + 21623 MEMB 110 POPC HX HAL2 0.900000E-01 1.00800 0 + 21624 MEMB 110 POPC HY HAL2 0.900000E-01 1.00800 0 + 21625 MEMB 110 POPC O31 OSL -0.490000 15.9994 0 + 21626 MEMB 110 POPC C31 CL 0.900000 12.0110 0 + 21627 MEMB 110 POPC O32 OBL -0.630000 15.9994 0 + 21628 MEMB 110 POPC C32 CTL2 -0.220000 12.0110 0 + 21629 MEMB 110 POPC H2X HAL2 0.900000E-01 1.00800 0 + 21630 MEMB 110 POPC H2Y HAL2 0.900000E-01 1.00800 0 + 21631 MEMB 110 POPC C23 CTL2 -0.180000 12.0110 0 + 21632 MEMB 110 POPC H3R HAL2 0.900000E-01 1.00800 0 + 21633 MEMB 110 POPC H3S HAL2 0.900000E-01 1.00800 0 + 21634 MEMB 110 POPC C24 CTL2 -0.180000 12.0110 0 + 21635 MEMB 110 POPC H4R HAL2 0.900000E-01 1.00800 0 + 21636 MEMB 110 POPC H4S HAL2 0.900000E-01 1.00800 0 + 21637 MEMB 110 POPC C25 CTL2 -0.180000 12.0110 0 + 21638 MEMB 110 POPC H5R HAL2 0.900000E-01 1.00800 0 + 21639 MEMB 110 POPC H5S HAL2 0.900000E-01 1.00800 0 + 21640 MEMB 110 POPC C26 CTL2 -0.180000 12.0110 0 + 21641 MEMB 110 POPC H6R HAL2 0.900000E-01 1.00800 0 + 21642 MEMB 110 POPC H6S HAL2 0.900000E-01 1.00800 0 + 21643 MEMB 110 POPC C27 CTL2 -0.180000 12.0110 0 + 21644 MEMB 110 POPC H7R HAL2 0.900000E-01 1.00800 0 + 21645 MEMB 110 POPC H7S HAL2 0.900000E-01 1.00800 0 + 21646 MEMB 110 POPC C28 CTL2 -0.180000 12.0110 0 + 21647 MEMB 110 POPC H8R HAL2 0.900000E-01 1.00800 0 + 21648 MEMB 110 POPC H8S HAL2 0.900000E-01 1.00800 0 + 21649 MEMB 110 POPC C29 CEL1 -0.150000 12.0110 0 + 21650 MEMB 110 POPC H91 HEL1 0.150000 1.00800 0 + 21651 MEMB 110 POPC C210 CEL1 -0.150000 12.0110 0 + 21652 MEMB 110 POPC H101 HEL1 0.150000 1.00800 0 + 21653 MEMB 110 POPC C211 CTL2 -0.180000 12.0110 0 + 21654 MEMB 110 POPC H11R HAL2 0.900000E-01 1.00800 0 + 21655 MEMB 110 POPC H11S HAL2 0.900000E-01 1.00800 0 + 21656 MEMB 110 POPC C212 CTL2 -0.180000 12.0110 0 + 21657 MEMB 110 POPC H12R HAL2 0.900000E-01 1.00800 0 + 21658 MEMB 110 POPC H12S HAL2 0.900000E-01 1.00800 0 + 21659 MEMB 110 POPC C213 CTL2 -0.180000 12.0110 0 + 21660 MEMB 110 POPC H13R HAL2 0.900000E-01 1.00800 0 + 21661 MEMB 110 POPC H13S HAL2 0.900000E-01 1.00800 0 + 21662 MEMB 110 POPC C214 CTL2 -0.180000 12.0110 0 + 21663 MEMB 110 POPC H14R HAL2 0.900000E-01 1.00800 0 + 21664 MEMB 110 POPC H14S HAL2 0.900000E-01 1.00800 0 + 21665 MEMB 110 POPC C215 CTL2 -0.180000 12.0110 0 + 21666 MEMB 110 POPC H15R HAL2 0.900000E-01 1.00800 0 + 21667 MEMB 110 POPC H15S HAL2 0.900000E-01 1.00800 0 + 21668 MEMB 110 POPC C216 CTL2 -0.180000 12.0110 0 + 21669 MEMB 110 POPC H16R HAL2 0.900000E-01 1.00800 0 + 21670 MEMB 110 POPC H16S HAL2 0.900000E-01 1.00800 0 + 21671 MEMB 110 POPC C217 CTL2 -0.180000 12.0110 0 + 21672 MEMB 110 POPC H17R HAL2 0.900000E-01 1.00800 0 + 21673 MEMB 110 POPC H17S HAL2 0.900000E-01 1.00800 0 + 21674 MEMB 110 POPC C218 CTL3 -0.270000 12.0110 0 + 21675 MEMB 110 POPC H18R HAL3 0.900000E-01 1.00800 0 + 21676 MEMB 110 POPC H18S HAL3 0.900000E-01 1.00800 0 + 21677 MEMB 110 POPC H18T HAL3 0.900000E-01 1.00800 0 + 21678 MEMB 110 POPC C33 CTL2 -0.180000 12.0110 0 + 21679 MEMB 110 POPC H3X HAL2 0.900000E-01 1.00800 0 + 21680 MEMB 110 POPC H3Y HAL2 0.900000E-01 1.00800 0 + 21681 MEMB 110 POPC C34 CTL2 -0.180000 12.0110 0 + 21682 MEMB 110 POPC H4X HAL2 0.900000E-01 1.00800 0 + 21683 MEMB 110 POPC H4Y HAL2 0.900000E-01 1.00800 0 + 21684 MEMB 110 POPC C35 CTL2 -0.180000 12.0110 0 + 21685 MEMB 110 POPC H5X HAL2 0.900000E-01 1.00800 0 + 21686 MEMB 110 POPC H5Y HAL2 0.900000E-01 1.00800 0 + 21687 MEMB 110 POPC C36 CTL2 -0.180000 12.0110 0 + 21688 MEMB 110 POPC H6X HAL2 0.900000E-01 1.00800 0 + 21689 MEMB 110 POPC H6Y HAL2 0.900000E-01 1.00800 0 + 21690 MEMB 110 POPC C37 CTL2 -0.180000 12.0110 0 + 21691 MEMB 110 POPC H7X HAL2 0.900000E-01 1.00800 0 + 21692 MEMB 110 POPC H7Y HAL2 0.900000E-01 1.00800 0 + 21693 MEMB 110 POPC C38 CTL2 -0.180000 12.0110 0 + 21694 MEMB 110 POPC H8X HAL2 0.900000E-01 1.00800 0 + 21695 MEMB 110 POPC H8Y HAL2 0.900000E-01 1.00800 0 + 21696 MEMB 110 POPC C39 CTL2 -0.180000 12.0110 0 + 21697 MEMB 110 POPC H9X HAL2 0.900000E-01 1.00800 0 + 21698 MEMB 110 POPC H9Y HAL2 0.900000E-01 1.00800 0 + 21699 MEMB 110 POPC C310 CTL2 -0.180000 12.0110 0 + 21700 MEMB 110 POPC H10X HAL2 0.900000E-01 1.00800 0 + 21701 MEMB 110 POPC H10Y HAL2 0.900000E-01 1.00800 0 + 21702 MEMB 110 POPC C311 CTL2 -0.180000 12.0110 0 + 21703 MEMB 110 POPC H11X HAL2 0.900000E-01 1.00800 0 + 21704 MEMB 110 POPC H11Y HAL2 0.900000E-01 1.00800 0 + 21705 MEMB 110 POPC C312 CTL2 -0.180000 12.0110 0 + 21706 MEMB 110 POPC H12X HAL2 0.900000E-01 1.00800 0 + 21707 MEMB 110 POPC H12Y HAL2 0.900000E-01 1.00800 0 + 21708 MEMB 110 POPC C313 CTL2 -0.180000 12.0110 0 + 21709 MEMB 110 POPC H13X HAL2 0.900000E-01 1.00800 0 + 21710 MEMB 110 POPC H13Y HAL2 0.900000E-01 1.00800 0 + 21711 MEMB 110 POPC C314 CTL2 -0.180000 12.0110 0 + 21712 MEMB 110 POPC H14X HAL2 0.900000E-01 1.00800 0 + 21713 MEMB 110 POPC H14Y HAL2 0.900000E-01 1.00800 0 + 21714 MEMB 110 POPC C315 CTL2 -0.180000 12.0110 0 + 21715 MEMB 110 POPC H15X HAL2 0.900000E-01 1.00800 0 + 21716 MEMB 110 POPC H15Y HAL2 0.900000E-01 1.00800 0 + 21717 MEMB 110 POPC C316 CTL3 -0.270000 12.0110 0 + 21718 MEMB 110 POPC H16X HAL3 0.900000E-01 1.00800 0 + 21719 MEMB 110 POPC H16Y HAL3 0.900000E-01 1.00800 0 + 21720 MEMB 110 POPC H16Z HAL3 0.900000E-01 1.00800 0 + 21721 MEMB 111 POPC N NTL -0.600000 14.0070 0 + 21722 MEMB 111 POPC C12 CTL2 -0.100000 12.0110 0 + 21723 MEMB 111 POPC H12A HL 0.250000 1.00800 0 + 21724 MEMB 111 POPC H12B HL 0.250000 1.00800 0 + 21725 MEMB 111 POPC C13 CTL5 -0.350000 12.0110 0 + 21726 MEMB 111 POPC H13A HL 0.250000 1.00800 0 + 21727 MEMB 111 POPC H13B HL 0.250000 1.00800 0 + 21728 MEMB 111 POPC H13C HL 0.250000 1.00800 0 + 21729 MEMB 111 POPC C14 CTL5 -0.350000 12.0110 0 + 21730 MEMB 111 POPC H14A HL 0.250000 1.00800 0 + 21731 MEMB 111 POPC H14B HL 0.250000 1.00800 0 + 21732 MEMB 111 POPC H14C HL 0.250000 1.00800 0 + 21733 MEMB 111 POPC C15 CTL5 -0.350000 12.0110 0 + 21734 MEMB 111 POPC H15A HL 0.250000 1.00800 0 + 21735 MEMB 111 POPC H15B HL 0.250000 1.00800 0 + 21736 MEMB 111 POPC H15C HL 0.250000 1.00800 0 + 21737 MEMB 111 POPC C11 CTL2 -0.800000E-01 12.0110 0 + 21738 MEMB 111 POPC H11A HAL2 0.900000E-01 1.00800 0 + 21739 MEMB 111 POPC H11B HAL2 0.900000E-01 1.00800 0 + 21740 MEMB 111 POPC P PL 1.50000 30.9740 0 + 21741 MEMB 111 POPC O13 O2L -0.780000 15.9994 0 + 21742 MEMB 111 POPC O14 O2L -0.780000 15.9994 0 + 21743 MEMB 111 POPC O12 OSLP -0.570000 15.9994 0 + 21744 MEMB 111 POPC O11 OSLP -0.570000 15.9994 0 + 21745 MEMB 111 POPC C1 CTL2 -0.800000E-01 12.0110 0 + 21746 MEMB 111 POPC HA HAL2 0.900000E-01 1.00800 0 + 21747 MEMB 111 POPC HB HAL2 0.900000E-01 1.00800 0 + 21748 MEMB 111 POPC C2 CTL1 0.170000 12.0110 0 + 21749 MEMB 111 POPC HS HAL1 0.900000E-01 1.00800 0 + 21750 MEMB 111 POPC O21 OSL -0.490000 15.9994 0 + 21751 MEMB 111 POPC C21 CL 0.900000 12.0110 0 + 21752 MEMB 111 POPC O22 OBL -0.630000 15.9994 0 + 21753 MEMB 111 POPC C22 CTL2 -0.220000 12.0110 0 + 21754 MEMB 111 POPC H2R HAL2 0.900000E-01 1.00800 0 + 21755 MEMB 111 POPC H2S HAL2 0.900000E-01 1.00800 0 + 21756 MEMB 111 POPC C3 CTL2 0.800000E-01 12.0110 0 + 21757 MEMB 111 POPC HX HAL2 0.900000E-01 1.00800 0 + 21758 MEMB 111 POPC HY HAL2 0.900000E-01 1.00800 0 + 21759 MEMB 111 POPC O31 OSL -0.490000 15.9994 0 + 21760 MEMB 111 POPC C31 CL 0.900000 12.0110 0 + 21761 MEMB 111 POPC O32 OBL -0.630000 15.9994 0 + 21762 MEMB 111 POPC C32 CTL2 -0.220000 12.0110 0 + 21763 MEMB 111 POPC H2X HAL2 0.900000E-01 1.00800 0 + 21764 MEMB 111 POPC H2Y HAL2 0.900000E-01 1.00800 0 + 21765 MEMB 111 POPC C23 CTL2 -0.180000 12.0110 0 + 21766 MEMB 111 POPC H3R HAL2 0.900000E-01 1.00800 0 + 21767 MEMB 111 POPC H3S HAL2 0.900000E-01 1.00800 0 + 21768 MEMB 111 POPC C24 CTL2 -0.180000 12.0110 0 + 21769 MEMB 111 POPC H4R HAL2 0.900000E-01 1.00800 0 + 21770 MEMB 111 POPC H4S HAL2 0.900000E-01 1.00800 0 + 21771 MEMB 111 POPC C25 CTL2 -0.180000 12.0110 0 + 21772 MEMB 111 POPC H5R HAL2 0.900000E-01 1.00800 0 + 21773 MEMB 111 POPC H5S HAL2 0.900000E-01 1.00800 0 + 21774 MEMB 111 POPC C26 CTL2 -0.180000 12.0110 0 + 21775 MEMB 111 POPC H6R HAL2 0.900000E-01 1.00800 0 + 21776 MEMB 111 POPC H6S HAL2 0.900000E-01 1.00800 0 + 21777 MEMB 111 POPC C27 CTL2 -0.180000 12.0110 0 + 21778 MEMB 111 POPC H7R HAL2 0.900000E-01 1.00800 0 + 21779 MEMB 111 POPC H7S HAL2 0.900000E-01 1.00800 0 + 21780 MEMB 111 POPC C28 CTL2 -0.180000 12.0110 0 + 21781 MEMB 111 POPC H8R HAL2 0.900000E-01 1.00800 0 + 21782 MEMB 111 POPC H8S HAL2 0.900000E-01 1.00800 0 + 21783 MEMB 111 POPC C29 CEL1 -0.150000 12.0110 0 + 21784 MEMB 111 POPC H91 HEL1 0.150000 1.00800 0 + 21785 MEMB 111 POPC C210 CEL1 -0.150000 12.0110 0 + 21786 MEMB 111 POPC H101 HEL1 0.150000 1.00800 0 + 21787 MEMB 111 POPC C211 CTL2 -0.180000 12.0110 0 + 21788 MEMB 111 POPC H11R HAL2 0.900000E-01 1.00800 0 + 21789 MEMB 111 POPC H11S HAL2 0.900000E-01 1.00800 0 + 21790 MEMB 111 POPC C212 CTL2 -0.180000 12.0110 0 + 21791 MEMB 111 POPC H12R HAL2 0.900000E-01 1.00800 0 + 21792 MEMB 111 POPC H12S HAL2 0.900000E-01 1.00800 0 + 21793 MEMB 111 POPC C213 CTL2 -0.180000 12.0110 0 + 21794 MEMB 111 POPC H13R HAL2 0.900000E-01 1.00800 0 + 21795 MEMB 111 POPC H13S HAL2 0.900000E-01 1.00800 0 + 21796 MEMB 111 POPC C214 CTL2 -0.180000 12.0110 0 + 21797 MEMB 111 POPC H14R HAL2 0.900000E-01 1.00800 0 + 21798 MEMB 111 POPC H14S HAL2 0.900000E-01 1.00800 0 + 21799 MEMB 111 POPC C215 CTL2 -0.180000 12.0110 0 + 21800 MEMB 111 POPC H15R HAL2 0.900000E-01 1.00800 0 + 21801 MEMB 111 POPC H15S HAL2 0.900000E-01 1.00800 0 + 21802 MEMB 111 POPC C216 CTL2 -0.180000 12.0110 0 + 21803 MEMB 111 POPC H16R HAL2 0.900000E-01 1.00800 0 + 21804 MEMB 111 POPC H16S HAL2 0.900000E-01 1.00800 0 + 21805 MEMB 111 POPC C217 CTL2 -0.180000 12.0110 0 + 21806 MEMB 111 POPC H17R HAL2 0.900000E-01 1.00800 0 + 21807 MEMB 111 POPC H17S HAL2 0.900000E-01 1.00800 0 + 21808 MEMB 111 POPC C218 CTL3 -0.270000 12.0110 0 + 21809 MEMB 111 POPC H18R HAL3 0.900000E-01 1.00800 0 + 21810 MEMB 111 POPC H18S HAL3 0.900000E-01 1.00800 0 + 21811 MEMB 111 POPC H18T HAL3 0.900000E-01 1.00800 0 + 21812 MEMB 111 POPC C33 CTL2 -0.180000 12.0110 0 + 21813 MEMB 111 POPC H3X HAL2 0.900000E-01 1.00800 0 + 21814 MEMB 111 POPC H3Y HAL2 0.900000E-01 1.00800 0 + 21815 MEMB 111 POPC C34 CTL2 -0.180000 12.0110 0 + 21816 MEMB 111 POPC H4X HAL2 0.900000E-01 1.00800 0 + 21817 MEMB 111 POPC H4Y HAL2 0.900000E-01 1.00800 0 + 21818 MEMB 111 POPC C35 CTL2 -0.180000 12.0110 0 + 21819 MEMB 111 POPC H5X HAL2 0.900000E-01 1.00800 0 + 21820 MEMB 111 POPC H5Y HAL2 0.900000E-01 1.00800 0 + 21821 MEMB 111 POPC C36 CTL2 -0.180000 12.0110 0 + 21822 MEMB 111 POPC H6X HAL2 0.900000E-01 1.00800 0 + 21823 MEMB 111 POPC H6Y HAL2 0.900000E-01 1.00800 0 + 21824 MEMB 111 POPC C37 CTL2 -0.180000 12.0110 0 + 21825 MEMB 111 POPC H7X HAL2 0.900000E-01 1.00800 0 + 21826 MEMB 111 POPC H7Y HAL2 0.900000E-01 1.00800 0 + 21827 MEMB 111 POPC C38 CTL2 -0.180000 12.0110 0 + 21828 MEMB 111 POPC H8X HAL2 0.900000E-01 1.00800 0 + 21829 MEMB 111 POPC H8Y HAL2 0.900000E-01 1.00800 0 + 21830 MEMB 111 POPC C39 CTL2 -0.180000 12.0110 0 + 21831 MEMB 111 POPC H9X HAL2 0.900000E-01 1.00800 0 + 21832 MEMB 111 POPC H9Y HAL2 0.900000E-01 1.00800 0 + 21833 MEMB 111 POPC C310 CTL2 -0.180000 12.0110 0 + 21834 MEMB 111 POPC H10X HAL2 0.900000E-01 1.00800 0 + 21835 MEMB 111 POPC H10Y HAL2 0.900000E-01 1.00800 0 + 21836 MEMB 111 POPC C311 CTL2 -0.180000 12.0110 0 + 21837 MEMB 111 POPC H11X HAL2 0.900000E-01 1.00800 0 + 21838 MEMB 111 POPC H11Y HAL2 0.900000E-01 1.00800 0 + 21839 MEMB 111 POPC C312 CTL2 -0.180000 12.0110 0 + 21840 MEMB 111 POPC H12X HAL2 0.900000E-01 1.00800 0 + 21841 MEMB 111 POPC H12Y HAL2 0.900000E-01 1.00800 0 + 21842 MEMB 111 POPC C313 CTL2 -0.180000 12.0110 0 + 21843 MEMB 111 POPC H13X HAL2 0.900000E-01 1.00800 0 + 21844 MEMB 111 POPC H13Y HAL2 0.900000E-01 1.00800 0 + 21845 MEMB 111 POPC C314 CTL2 -0.180000 12.0110 0 + 21846 MEMB 111 POPC H14X HAL2 0.900000E-01 1.00800 0 + 21847 MEMB 111 POPC H14Y HAL2 0.900000E-01 1.00800 0 + 21848 MEMB 111 POPC C315 CTL2 -0.180000 12.0110 0 + 21849 MEMB 111 POPC H15X HAL2 0.900000E-01 1.00800 0 + 21850 MEMB 111 POPC H15Y HAL2 0.900000E-01 1.00800 0 + 21851 MEMB 111 POPC C316 CTL3 -0.270000 12.0110 0 + 21852 MEMB 111 POPC H16X HAL3 0.900000E-01 1.00800 0 + 21853 MEMB 111 POPC H16Y HAL3 0.900000E-01 1.00800 0 + 21854 MEMB 111 POPC H16Z HAL3 0.900000E-01 1.00800 0 + 21855 MEMB 112 POPC N NTL -0.600000 14.0070 0 + 21856 MEMB 112 POPC C12 CTL2 -0.100000 12.0110 0 + 21857 MEMB 112 POPC H12A HL 0.250000 1.00800 0 + 21858 MEMB 112 POPC H12B HL 0.250000 1.00800 0 + 21859 MEMB 112 POPC C13 CTL5 -0.350000 12.0110 0 + 21860 MEMB 112 POPC H13A HL 0.250000 1.00800 0 + 21861 MEMB 112 POPC H13B HL 0.250000 1.00800 0 + 21862 MEMB 112 POPC H13C HL 0.250000 1.00800 0 + 21863 MEMB 112 POPC C14 CTL5 -0.350000 12.0110 0 + 21864 MEMB 112 POPC H14A HL 0.250000 1.00800 0 + 21865 MEMB 112 POPC H14B HL 0.250000 1.00800 0 + 21866 MEMB 112 POPC H14C HL 0.250000 1.00800 0 + 21867 MEMB 112 POPC C15 CTL5 -0.350000 12.0110 0 + 21868 MEMB 112 POPC H15A HL 0.250000 1.00800 0 + 21869 MEMB 112 POPC H15B HL 0.250000 1.00800 0 + 21870 MEMB 112 POPC H15C HL 0.250000 1.00800 0 + 21871 MEMB 112 POPC C11 CTL2 -0.800000E-01 12.0110 0 + 21872 MEMB 112 POPC H11A HAL2 0.900000E-01 1.00800 0 + 21873 MEMB 112 POPC H11B HAL2 0.900000E-01 1.00800 0 + 21874 MEMB 112 POPC P PL 1.50000 30.9740 0 + 21875 MEMB 112 POPC O13 O2L -0.780000 15.9994 0 + 21876 MEMB 112 POPC O14 O2L -0.780000 15.9994 0 + 21877 MEMB 112 POPC O12 OSLP -0.570000 15.9994 0 + 21878 MEMB 112 POPC O11 OSLP -0.570000 15.9994 0 + 21879 MEMB 112 POPC C1 CTL2 -0.800000E-01 12.0110 0 + 21880 MEMB 112 POPC HA HAL2 0.900000E-01 1.00800 0 + 21881 MEMB 112 POPC HB HAL2 0.900000E-01 1.00800 0 + 21882 MEMB 112 POPC C2 CTL1 0.170000 12.0110 0 + 21883 MEMB 112 POPC HS HAL1 0.900000E-01 1.00800 0 + 21884 MEMB 112 POPC O21 OSL -0.490000 15.9994 0 + 21885 MEMB 112 POPC C21 CL 0.900000 12.0110 0 + 21886 MEMB 112 POPC O22 OBL -0.630000 15.9994 0 + 21887 MEMB 112 POPC C22 CTL2 -0.220000 12.0110 0 + 21888 MEMB 112 POPC H2R HAL2 0.900000E-01 1.00800 0 + 21889 MEMB 112 POPC H2S HAL2 0.900000E-01 1.00800 0 + 21890 MEMB 112 POPC C3 CTL2 0.800000E-01 12.0110 0 + 21891 MEMB 112 POPC HX HAL2 0.900000E-01 1.00800 0 + 21892 MEMB 112 POPC HY HAL2 0.900000E-01 1.00800 0 + 21893 MEMB 112 POPC O31 OSL -0.490000 15.9994 0 + 21894 MEMB 112 POPC C31 CL 0.900000 12.0110 0 + 21895 MEMB 112 POPC O32 OBL -0.630000 15.9994 0 + 21896 MEMB 112 POPC C32 CTL2 -0.220000 12.0110 0 + 21897 MEMB 112 POPC H2X HAL2 0.900000E-01 1.00800 0 + 21898 MEMB 112 POPC H2Y HAL2 0.900000E-01 1.00800 0 + 21899 MEMB 112 POPC C23 CTL2 -0.180000 12.0110 0 + 21900 MEMB 112 POPC H3R HAL2 0.900000E-01 1.00800 0 + 21901 MEMB 112 POPC H3S HAL2 0.900000E-01 1.00800 0 + 21902 MEMB 112 POPC C24 CTL2 -0.180000 12.0110 0 + 21903 MEMB 112 POPC H4R HAL2 0.900000E-01 1.00800 0 + 21904 MEMB 112 POPC H4S HAL2 0.900000E-01 1.00800 0 + 21905 MEMB 112 POPC C25 CTL2 -0.180000 12.0110 0 + 21906 MEMB 112 POPC H5R HAL2 0.900000E-01 1.00800 0 + 21907 MEMB 112 POPC H5S HAL2 0.900000E-01 1.00800 0 + 21908 MEMB 112 POPC C26 CTL2 -0.180000 12.0110 0 + 21909 MEMB 112 POPC H6R HAL2 0.900000E-01 1.00800 0 + 21910 MEMB 112 POPC H6S HAL2 0.900000E-01 1.00800 0 + 21911 MEMB 112 POPC C27 CTL2 -0.180000 12.0110 0 + 21912 MEMB 112 POPC H7R HAL2 0.900000E-01 1.00800 0 + 21913 MEMB 112 POPC H7S HAL2 0.900000E-01 1.00800 0 + 21914 MEMB 112 POPC C28 CTL2 -0.180000 12.0110 0 + 21915 MEMB 112 POPC H8R HAL2 0.900000E-01 1.00800 0 + 21916 MEMB 112 POPC H8S HAL2 0.900000E-01 1.00800 0 + 21917 MEMB 112 POPC C29 CEL1 -0.150000 12.0110 0 + 21918 MEMB 112 POPC H91 HEL1 0.150000 1.00800 0 + 21919 MEMB 112 POPC C210 CEL1 -0.150000 12.0110 0 + 21920 MEMB 112 POPC H101 HEL1 0.150000 1.00800 0 + 21921 MEMB 112 POPC C211 CTL2 -0.180000 12.0110 0 + 21922 MEMB 112 POPC H11R HAL2 0.900000E-01 1.00800 0 + 21923 MEMB 112 POPC H11S HAL2 0.900000E-01 1.00800 0 + 21924 MEMB 112 POPC C212 CTL2 -0.180000 12.0110 0 + 21925 MEMB 112 POPC H12R HAL2 0.900000E-01 1.00800 0 + 21926 MEMB 112 POPC H12S HAL2 0.900000E-01 1.00800 0 + 21927 MEMB 112 POPC C213 CTL2 -0.180000 12.0110 0 + 21928 MEMB 112 POPC H13R HAL2 0.900000E-01 1.00800 0 + 21929 MEMB 112 POPC H13S HAL2 0.900000E-01 1.00800 0 + 21930 MEMB 112 POPC C214 CTL2 -0.180000 12.0110 0 + 21931 MEMB 112 POPC H14R HAL2 0.900000E-01 1.00800 0 + 21932 MEMB 112 POPC H14S HAL2 0.900000E-01 1.00800 0 + 21933 MEMB 112 POPC C215 CTL2 -0.180000 12.0110 0 + 21934 MEMB 112 POPC H15R HAL2 0.900000E-01 1.00800 0 + 21935 MEMB 112 POPC H15S HAL2 0.900000E-01 1.00800 0 + 21936 MEMB 112 POPC C216 CTL2 -0.180000 12.0110 0 + 21937 MEMB 112 POPC H16R HAL2 0.900000E-01 1.00800 0 + 21938 MEMB 112 POPC H16S HAL2 0.900000E-01 1.00800 0 + 21939 MEMB 112 POPC C217 CTL2 -0.180000 12.0110 0 + 21940 MEMB 112 POPC H17R HAL2 0.900000E-01 1.00800 0 + 21941 MEMB 112 POPC H17S HAL2 0.900000E-01 1.00800 0 + 21942 MEMB 112 POPC C218 CTL3 -0.270000 12.0110 0 + 21943 MEMB 112 POPC H18R HAL3 0.900000E-01 1.00800 0 + 21944 MEMB 112 POPC H18S HAL3 0.900000E-01 1.00800 0 + 21945 MEMB 112 POPC H18T HAL3 0.900000E-01 1.00800 0 + 21946 MEMB 112 POPC C33 CTL2 -0.180000 12.0110 0 + 21947 MEMB 112 POPC H3X HAL2 0.900000E-01 1.00800 0 + 21948 MEMB 112 POPC H3Y HAL2 0.900000E-01 1.00800 0 + 21949 MEMB 112 POPC C34 CTL2 -0.180000 12.0110 0 + 21950 MEMB 112 POPC H4X HAL2 0.900000E-01 1.00800 0 + 21951 MEMB 112 POPC H4Y HAL2 0.900000E-01 1.00800 0 + 21952 MEMB 112 POPC C35 CTL2 -0.180000 12.0110 0 + 21953 MEMB 112 POPC H5X HAL2 0.900000E-01 1.00800 0 + 21954 MEMB 112 POPC H5Y HAL2 0.900000E-01 1.00800 0 + 21955 MEMB 112 POPC C36 CTL2 -0.180000 12.0110 0 + 21956 MEMB 112 POPC H6X HAL2 0.900000E-01 1.00800 0 + 21957 MEMB 112 POPC H6Y HAL2 0.900000E-01 1.00800 0 + 21958 MEMB 112 POPC C37 CTL2 -0.180000 12.0110 0 + 21959 MEMB 112 POPC H7X HAL2 0.900000E-01 1.00800 0 + 21960 MEMB 112 POPC H7Y HAL2 0.900000E-01 1.00800 0 + 21961 MEMB 112 POPC C38 CTL2 -0.180000 12.0110 0 + 21962 MEMB 112 POPC H8X HAL2 0.900000E-01 1.00800 0 + 21963 MEMB 112 POPC H8Y HAL2 0.900000E-01 1.00800 0 + 21964 MEMB 112 POPC C39 CTL2 -0.180000 12.0110 0 + 21965 MEMB 112 POPC H9X HAL2 0.900000E-01 1.00800 0 + 21966 MEMB 112 POPC H9Y HAL2 0.900000E-01 1.00800 0 + 21967 MEMB 112 POPC C310 CTL2 -0.180000 12.0110 0 + 21968 MEMB 112 POPC H10X HAL2 0.900000E-01 1.00800 0 + 21969 MEMB 112 POPC H10Y HAL2 0.900000E-01 1.00800 0 + 21970 MEMB 112 POPC C311 CTL2 -0.180000 12.0110 0 + 21971 MEMB 112 POPC H11X HAL2 0.900000E-01 1.00800 0 + 21972 MEMB 112 POPC H11Y HAL2 0.900000E-01 1.00800 0 + 21973 MEMB 112 POPC C312 CTL2 -0.180000 12.0110 0 + 21974 MEMB 112 POPC H12X HAL2 0.900000E-01 1.00800 0 + 21975 MEMB 112 POPC H12Y HAL2 0.900000E-01 1.00800 0 + 21976 MEMB 112 POPC C313 CTL2 -0.180000 12.0110 0 + 21977 MEMB 112 POPC H13X HAL2 0.900000E-01 1.00800 0 + 21978 MEMB 112 POPC H13Y HAL2 0.900000E-01 1.00800 0 + 21979 MEMB 112 POPC C314 CTL2 -0.180000 12.0110 0 + 21980 MEMB 112 POPC H14X HAL2 0.900000E-01 1.00800 0 + 21981 MEMB 112 POPC H14Y HAL2 0.900000E-01 1.00800 0 + 21982 MEMB 112 POPC C315 CTL2 -0.180000 12.0110 0 + 21983 MEMB 112 POPC H15X HAL2 0.900000E-01 1.00800 0 + 21984 MEMB 112 POPC H15Y HAL2 0.900000E-01 1.00800 0 + 21985 MEMB 112 POPC C316 CTL3 -0.270000 12.0110 0 + 21986 MEMB 112 POPC H16X HAL3 0.900000E-01 1.00800 0 + 21987 MEMB 112 POPC H16Y HAL3 0.900000E-01 1.00800 0 + 21988 MEMB 112 POPC H16Z HAL3 0.900000E-01 1.00800 0 + 21989 MEMB 113 POPC N NTL -0.600000 14.0070 0 + 21990 MEMB 113 POPC C12 CTL2 -0.100000 12.0110 0 + 21991 MEMB 113 POPC H12A HL 0.250000 1.00800 0 + 21992 MEMB 113 POPC H12B HL 0.250000 1.00800 0 + 21993 MEMB 113 POPC C13 CTL5 -0.350000 12.0110 0 + 21994 MEMB 113 POPC H13A HL 0.250000 1.00800 0 + 21995 MEMB 113 POPC H13B HL 0.250000 1.00800 0 + 21996 MEMB 113 POPC H13C HL 0.250000 1.00800 0 + 21997 MEMB 113 POPC C14 CTL5 -0.350000 12.0110 0 + 21998 MEMB 113 POPC H14A HL 0.250000 1.00800 0 + 21999 MEMB 113 POPC H14B HL 0.250000 1.00800 0 + 22000 MEMB 113 POPC H14C HL 0.250000 1.00800 0 + 22001 MEMB 113 POPC C15 CTL5 -0.350000 12.0110 0 + 22002 MEMB 113 POPC H15A HL 0.250000 1.00800 0 + 22003 MEMB 113 POPC H15B HL 0.250000 1.00800 0 + 22004 MEMB 113 POPC H15C HL 0.250000 1.00800 0 + 22005 MEMB 113 POPC C11 CTL2 -0.800000E-01 12.0110 0 + 22006 MEMB 113 POPC H11A HAL2 0.900000E-01 1.00800 0 + 22007 MEMB 113 POPC H11B HAL2 0.900000E-01 1.00800 0 + 22008 MEMB 113 POPC P PL 1.50000 30.9740 0 + 22009 MEMB 113 POPC O13 O2L -0.780000 15.9994 0 + 22010 MEMB 113 POPC O14 O2L -0.780000 15.9994 0 + 22011 MEMB 113 POPC O12 OSLP -0.570000 15.9994 0 + 22012 MEMB 113 POPC O11 OSLP -0.570000 15.9994 0 + 22013 MEMB 113 POPC C1 CTL2 -0.800000E-01 12.0110 0 + 22014 MEMB 113 POPC HA HAL2 0.900000E-01 1.00800 0 + 22015 MEMB 113 POPC HB HAL2 0.900000E-01 1.00800 0 + 22016 MEMB 113 POPC C2 CTL1 0.170000 12.0110 0 + 22017 MEMB 113 POPC HS HAL1 0.900000E-01 1.00800 0 + 22018 MEMB 113 POPC O21 OSL -0.490000 15.9994 0 + 22019 MEMB 113 POPC C21 CL 0.900000 12.0110 0 + 22020 MEMB 113 POPC O22 OBL -0.630000 15.9994 0 + 22021 MEMB 113 POPC C22 CTL2 -0.220000 12.0110 0 + 22022 MEMB 113 POPC H2R HAL2 0.900000E-01 1.00800 0 + 22023 MEMB 113 POPC H2S HAL2 0.900000E-01 1.00800 0 + 22024 MEMB 113 POPC C3 CTL2 0.800000E-01 12.0110 0 + 22025 MEMB 113 POPC HX HAL2 0.900000E-01 1.00800 0 + 22026 MEMB 113 POPC HY HAL2 0.900000E-01 1.00800 0 + 22027 MEMB 113 POPC O31 OSL -0.490000 15.9994 0 + 22028 MEMB 113 POPC C31 CL 0.900000 12.0110 0 + 22029 MEMB 113 POPC O32 OBL -0.630000 15.9994 0 + 22030 MEMB 113 POPC C32 CTL2 -0.220000 12.0110 0 + 22031 MEMB 113 POPC H2X HAL2 0.900000E-01 1.00800 0 + 22032 MEMB 113 POPC H2Y HAL2 0.900000E-01 1.00800 0 + 22033 MEMB 113 POPC C23 CTL2 -0.180000 12.0110 0 + 22034 MEMB 113 POPC H3R HAL2 0.900000E-01 1.00800 0 + 22035 MEMB 113 POPC H3S HAL2 0.900000E-01 1.00800 0 + 22036 MEMB 113 POPC C24 CTL2 -0.180000 12.0110 0 + 22037 MEMB 113 POPC H4R HAL2 0.900000E-01 1.00800 0 + 22038 MEMB 113 POPC H4S HAL2 0.900000E-01 1.00800 0 + 22039 MEMB 113 POPC C25 CTL2 -0.180000 12.0110 0 + 22040 MEMB 113 POPC H5R HAL2 0.900000E-01 1.00800 0 + 22041 MEMB 113 POPC H5S HAL2 0.900000E-01 1.00800 0 + 22042 MEMB 113 POPC C26 CTL2 -0.180000 12.0110 0 + 22043 MEMB 113 POPC H6R HAL2 0.900000E-01 1.00800 0 + 22044 MEMB 113 POPC H6S HAL2 0.900000E-01 1.00800 0 + 22045 MEMB 113 POPC C27 CTL2 -0.180000 12.0110 0 + 22046 MEMB 113 POPC H7R HAL2 0.900000E-01 1.00800 0 + 22047 MEMB 113 POPC H7S HAL2 0.900000E-01 1.00800 0 + 22048 MEMB 113 POPC C28 CTL2 -0.180000 12.0110 0 + 22049 MEMB 113 POPC H8R HAL2 0.900000E-01 1.00800 0 + 22050 MEMB 113 POPC H8S HAL2 0.900000E-01 1.00800 0 + 22051 MEMB 113 POPC C29 CEL1 -0.150000 12.0110 0 + 22052 MEMB 113 POPC H91 HEL1 0.150000 1.00800 0 + 22053 MEMB 113 POPC C210 CEL1 -0.150000 12.0110 0 + 22054 MEMB 113 POPC H101 HEL1 0.150000 1.00800 0 + 22055 MEMB 113 POPC C211 CTL2 -0.180000 12.0110 0 + 22056 MEMB 113 POPC H11R HAL2 0.900000E-01 1.00800 0 + 22057 MEMB 113 POPC H11S HAL2 0.900000E-01 1.00800 0 + 22058 MEMB 113 POPC C212 CTL2 -0.180000 12.0110 0 + 22059 MEMB 113 POPC H12R HAL2 0.900000E-01 1.00800 0 + 22060 MEMB 113 POPC H12S HAL2 0.900000E-01 1.00800 0 + 22061 MEMB 113 POPC C213 CTL2 -0.180000 12.0110 0 + 22062 MEMB 113 POPC H13R HAL2 0.900000E-01 1.00800 0 + 22063 MEMB 113 POPC H13S HAL2 0.900000E-01 1.00800 0 + 22064 MEMB 113 POPC C214 CTL2 -0.180000 12.0110 0 + 22065 MEMB 113 POPC H14R HAL2 0.900000E-01 1.00800 0 + 22066 MEMB 113 POPC H14S HAL2 0.900000E-01 1.00800 0 + 22067 MEMB 113 POPC C215 CTL2 -0.180000 12.0110 0 + 22068 MEMB 113 POPC H15R HAL2 0.900000E-01 1.00800 0 + 22069 MEMB 113 POPC H15S HAL2 0.900000E-01 1.00800 0 + 22070 MEMB 113 POPC C216 CTL2 -0.180000 12.0110 0 + 22071 MEMB 113 POPC H16R HAL2 0.900000E-01 1.00800 0 + 22072 MEMB 113 POPC H16S HAL2 0.900000E-01 1.00800 0 + 22073 MEMB 113 POPC C217 CTL2 -0.180000 12.0110 0 + 22074 MEMB 113 POPC H17R HAL2 0.900000E-01 1.00800 0 + 22075 MEMB 113 POPC H17S HAL2 0.900000E-01 1.00800 0 + 22076 MEMB 113 POPC C218 CTL3 -0.270000 12.0110 0 + 22077 MEMB 113 POPC H18R HAL3 0.900000E-01 1.00800 0 + 22078 MEMB 113 POPC H18S HAL3 0.900000E-01 1.00800 0 + 22079 MEMB 113 POPC H18T HAL3 0.900000E-01 1.00800 0 + 22080 MEMB 113 POPC C33 CTL2 -0.180000 12.0110 0 + 22081 MEMB 113 POPC H3X HAL2 0.900000E-01 1.00800 0 + 22082 MEMB 113 POPC H3Y HAL2 0.900000E-01 1.00800 0 + 22083 MEMB 113 POPC C34 CTL2 -0.180000 12.0110 0 + 22084 MEMB 113 POPC H4X HAL2 0.900000E-01 1.00800 0 + 22085 MEMB 113 POPC H4Y HAL2 0.900000E-01 1.00800 0 + 22086 MEMB 113 POPC C35 CTL2 -0.180000 12.0110 0 + 22087 MEMB 113 POPC H5X HAL2 0.900000E-01 1.00800 0 + 22088 MEMB 113 POPC H5Y HAL2 0.900000E-01 1.00800 0 + 22089 MEMB 113 POPC C36 CTL2 -0.180000 12.0110 0 + 22090 MEMB 113 POPC H6X HAL2 0.900000E-01 1.00800 0 + 22091 MEMB 113 POPC H6Y HAL2 0.900000E-01 1.00800 0 + 22092 MEMB 113 POPC C37 CTL2 -0.180000 12.0110 0 + 22093 MEMB 113 POPC H7X HAL2 0.900000E-01 1.00800 0 + 22094 MEMB 113 POPC H7Y HAL2 0.900000E-01 1.00800 0 + 22095 MEMB 113 POPC C38 CTL2 -0.180000 12.0110 0 + 22096 MEMB 113 POPC H8X HAL2 0.900000E-01 1.00800 0 + 22097 MEMB 113 POPC H8Y HAL2 0.900000E-01 1.00800 0 + 22098 MEMB 113 POPC C39 CTL2 -0.180000 12.0110 0 + 22099 MEMB 113 POPC H9X HAL2 0.900000E-01 1.00800 0 + 22100 MEMB 113 POPC H9Y HAL2 0.900000E-01 1.00800 0 + 22101 MEMB 113 POPC C310 CTL2 -0.180000 12.0110 0 + 22102 MEMB 113 POPC H10X HAL2 0.900000E-01 1.00800 0 + 22103 MEMB 113 POPC H10Y HAL2 0.900000E-01 1.00800 0 + 22104 MEMB 113 POPC C311 CTL2 -0.180000 12.0110 0 + 22105 MEMB 113 POPC H11X HAL2 0.900000E-01 1.00800 0 + 22106 MEMB 113 POPC H11Y HAL2 0.900000E-01 1.00800 0 + 22107 MEMB 113 POPC C312 CTL2 -0.180000 12.0110 0 + 22108 MEMB 113 POPC H12X HAL2 0.900000E-01 1.00800 0 + 22109 MEMB 113 POPC H12Y HAL2 0.900000E-01 1.00800 0 + 22110 MEMB 113 POPC C313 CTL2 -0.180000 12.0110 0 + 22111 MEMB 113 POPC H13X HAL2 0.900000E-01 1.00800 0 + 22112 MEMB 113 POPC H13Y HAL2 0.900000E-01 1.00800 0 + 22113 MEMB 113 POPC C314 CTL2 -0.180000 12.0110 0 + 22114 MEMB 113 POPC H14X HAL2 0.900000E-01 1.00800 0 + 22115 MEMB 113 POPC H14Y HAL2 0.900000E-01 1.00800 0 + 22116 MEMB 113 POPC C315 CTL2 -0.180000 12.0110 0 + 22117 MEMB 113 POPC H15X HAL2 0.900000E-01 1.00800 0 + 22118 MEMB 113 POPC H15Y HAL2 0.900000E-01 1.00800 0 + 22119 MEMB 113 POPC C316 CTL3 -0.270000 12.0110 0 + 22120 MEMB 113 POPC H16X HAL3 0.900000E-01 1.00800 0 + 22121 MEMB 113 POPC H16Y HAL3 0.900000E-01 1.00800 0 + 22122 MEMB 113 POPC H16Z HAL3 0.900000E-01 1.00800 0 + 22123 MEMB 114 POPC N NTL -0.600000 14.0070 0 + 22124 MEMB 114 POPC C12 CTL2 -0.100000 12.0110 0 + 22125 MEMB 114 POPC H12A HL 0.250000 1.00800 0 + 22126 MEMB 114 POPC H12B HL 0.250000 1.00800 0 + 22127 MEMB 114 POPC C13 CTL5 -0.350000 12.0110 0 + 22128 MEMB 114 POPC H13A HL 0.250000 1.00800 0 + 22129 MEMB 114 POPC H13B HL 0.250000 1.00800 0 + 22130 MEMB 114 POPC H13C HL 0.250000 1.00800 0 + 22131 MEMB 114 POPC C14 CTL5 -0.350000 12.0110 0 + 22132 MEMB 114 POPC H14A HL 0.250000 1.00800 0 + 22133 MEMB 114 POPC H14B HL 0.250000 1.00800 0 + 22134 MEMB 114 POPC H14C HL 0.250000 1.00800 0 + 22135 MEMB 114 POPC C15 CTL5 -0.350000 12.0110 0 + 22136 MEMB 114 POPC H15A HL 0.250000 1.00800 0 + 22137 MEMB 114 POPC H15B HL 0.250000 1.00800 0 + 22138 MEMB 114 POPC H15C HL 0.250000 1.00800 0 + 22139 MEMB 114 POPC C11 CTL2 -0.800000E-01 12.0110 0 + 22140 MEMB 114 POPC H11A HAL2 0.900000E-01 1.00800 0 + 22141 MEMB 114 POPC H11B HAL2 0.900000E-01 1.00800 0 + 22142 MEMB 114 POPC P PL 1.50000 30.9740 0 + 22143 MEMB 114 POPC O13 O2L -0.780000 15.9994 0 + 22144 MEMB 114 POPC O14 O2L -0.780000 15.9994 0 + 22145 MEMB 114 POPC O12 OSLP -0.570000 15.9994 0 + 22146 MEMB 114 POPC O11 OSLP -0.570000 15.9994 0 + 22147 MEMB 114 POPC C1 CTL2 -0.800000E-01 12.0110 0 + 22148 MEMB 114 POPC HA HAL2 0.900000E-01 1.00800 0 + 22149 MEMB 114 POPC HB HAL2 0.900000E-01 1.00800 0 + 22150 MEMB 114 POPC C2 CTL1 0.170000 12.0110 0 + 22151 MEMB 114 POPC HS HAL1 0.900000E-01 1.00800 0 + 22152 MEMB 114 POPC O21 OSL -0.490000 15.9994 0 + 22153 MEMB 114 POPC C21 CL 0.900000 12.0110 0 + 22154 MEMB 114 POPC O22 OBL -0.630000 15.9994 0 + 22155 MEMB 114 POPC C22 CTL2 -0.220000 12.0110 0 + 22156 MEMB 114 POPC H2R HAL2 0.900000E-01 1.00800 0 + 22157 MEMB 114 POPC H2S HAL2 0.900000E-01 1.00800 0 + 22158 MEMB 114 POPC C3 CTL2 0.800000E-01 12.0110 0 + 22159 MEMB 114 POPC HX HAL2 0.900000E-01 1.00800 0 + 22160 MEMB 114 POPC HY HAL2 0.900000E-01 1.00800 0 + 22161 MEMB 114 POPC O31 OSL -0.490000 15.9994 0 + 22162 MEMB 114 POPC C31 CL 0.900000 12.0110 0 + 22163 MEMB 114 POPC O32 OBL -0.630000 15.9994 0 + 22164 MEMB 114 POPC C32 CTL2 -0.220000 12.0110 0 + 22165 MEMB 114 POPC H2X HAL2 0.900000E-01 1.00800 0 + 22166 MEMB 114 POPC H2Y HAL2 0.900000E-01 1.00800 0 + 22167 MEMB 114 POPC C23 CTL2 -0.180000 12.0110 0 + 22168 MEMB 114 POPC H3R HAL2 0.900000E-01 1.00800 0 + 22169 MEMB 114 POPC H3S HAL2 0.900000E-01 1.00800 0 + 22170 MEMB 114 POPC C24 CTL2 -0.180000 12.0110 0 + 22171 MEMB 114 POPC H4R HAL2 0.900000E-01 1.00800 0 + 22172 MEMB 114 POPC H4S HAL2 0.900000E-01 1.00800 0 + 22173 MEMB 114 POPC C25 CTL2 -0.180000 12.0110 0 + 22174 MEMB 114 POPC H5R HAL2 0.900000E-01 1.00800 0 + 22175 MEMB 114 POPC H5S HAL2 0.900000E-01 1.00800 0 + 22176 MEMB 114 POPC C26 CTL2 -0.180000 12.0110 0 + 22177 MEMB 114 POPC H6R HAL2 0.900000E-01 1.00800 0 + 22178 MEMB 114 POPC H6S HAL2 0.900000E-01 1.00800 0 + 22179 MEMB 114 POPC C27 CTL2 -0.180000 12.0110 0 + 22180 MEMB 114 POPC H7R HAL2 0.900000E-01 1.00800 0 + 22181 MEMB 114 POPC H7S HAL2 0.900000E-01 1.00800 0 + 22182 MEMB 114 POPC C28 CTL2 -0.180000 12.0110 0 + 22183 MEMB 114 POPC H8R HAL2 0.900000E-01 1.00800 0 + 22184 MEMB 114 POPC H8S HAL2 0.900000E-01 1.00800 0 + 22185 MEMB 114 POPC C29 CEL1 -0.150000 12.0110 0 + 22186 MEMB 114 POPC H91 HEL1 0.150000 1.00800 0 + 22187 MEMB 114 POPC C210 CEL1 -0.150000 12.0110 0 + 22188 MEMB 114 POPC H101 HEL1 0.150000 1.00800 0 + 22189 MEMB 114 POPC C211 CTL2 -0.180000 12.0110 0 + 22190 MEMB 114 POPC H11R HAL2 0.900000E-01 1.00800 0 + 22191 MEMB 114 POPC H11S HAL2 0.900000E-01 1.00800 0 + 22192 MEMB 114 POPC C212 CTL2 -0.180000 12.0110 0 + 22193 MEMB 114 POPC H12R HAL2 0.900000E-01 1.00800 0 + 22194 MEMB 114 POPC H12S HAL2 0.900000E-01 1.00800 0 + 22195 MEMB 114 POPC C213 CTL2 -0.180000 12.0110 0 + 22196 MEMB 114 POPC H13R HAL2 0.900000E-01 1.00800 0 + 22197 MEMB 114 POPC H13S HAL2 0.900000E-01 1.00800 0 + 22198 MEMB 114 POPC C214 CTL2 -0.180000 12.0110 0 + 22199 MEMB 114 POPC H14R HAL2 0.900000E-01 1.00800 0 + 22200 MEMB 114 POPC H14S HAL2 0.900000E-01 1.00800 0 + 22201 MEMB 114 POPC C215 CTL2 -0.180000 12.0110 0 + 22202 MEMB 114 POPC H15R HAL2 0.900000E-01 1.00800 0 + 22203 MEMB 114 POPC H15S HAL2 0.900000E-01 1.00800 0 + 22204 MEMB 114 POPC C216 CTL2 -0.180000 12.0110 0 + 22205 MEMB 114 POPC H16R HAL2 0.900000E-01 1.00800 0 + 22206 MEMB 114 POPC H16S HAL2 0.900000E-01 1.00800 0 + 22207 MEMB 114 POPC C217 CTL2 -0.180000 12.0110 0 + 22208 MEMB 114 POPC H17R HAL2 0.900000E-01 1.00800 0 + 22209 MEMB 114 POPC H17S HAL2 0.900000E-01 1.00800 0 + 22210 MEMB 114 POPC C218 CTL3 -0.270000 12.0110 0 + 22211 MEMB 114 POPC H18R HAL3 0.900000E-01 1.00800 0 + 22212 MEMB 114 POPC H18S HAL3 0.900000E-01 1.00800 0 + 22213 MEMB 114 POPC H18T HAL3 0.900000E-01 1.00800 0 + 22214 MEMB 114 POPC C33 CTL2 -0.180000 12.0110 0 + 22215 MEMB 114 POPC H3X HAL2 0.900000E-01 1.00800 0 + 22216 MEMB 114 POPC H3Y HAL2 0.900000E-01 1.00800 0 + 22217 MEMB 114 POPC C34 CTL2 -0.180000 12.0110 0 + 22218 MEMB 114 POPC H4X HAL2 0.900000E-01 1.00800 0 + 22219 MEMB 114 POPC H4Y HAL2 0.900000E-01 1.00800 0 + 22220 MEMB 114 POPC C35 CTL2 -0.180000 12.0110 0 + 22221 MEMB 114 POPC H5X HAL2 0.900000E-01 1.00800 0 + 22222 MEMB 114 POPC H5Y HAL2 0.900000E-01 1.00800 0 + 22223 MEMB 114 POPC C36 CTL2 -0.180000 12.0110 0 + 22224 MEMB 114 POPC H6X HAL2 0.900000E-01 1.00800 0 + 22225 MEMB 114 POPC H6Y HAL2 0.900000E-01 1.00800 0 + 22226 MEMB 114 POPC C37 CTL2 -0.180000 12.0110 0 + 22227 MEMB 114 POPC H7X HAL2 0.900000E-01 1.00800 0 + 22228 MEMB 114 POPC H7Y HAL2 0.900000E-01 1.00800 0 + 22229 MEMB 114 POPC C38 CTL2 -0.180000 12.0110 0 + 22230 MEMB 114 POPC H8X HAL2 0.900000E-01 1.00800 0 + 22231 MEMB 114 POPC H8Y HAL2 0.900000E-01 1.00800 0 + 22232 MEMB 114 POPC C39 CTL2 -0.180000 12.0110 0 + 22233 MEMB 114 POPC H9X HAL2 0.900000E-01 1.00800 0 + 22234 MEMB 114 POPC H9Y HAL2 0.900000E-01 1.00800 0 + 22235 MEMB 114 POPC C310 CTL2 -0.180000 12.0110 0 + 22236 MEMB 114 POPC H10X HAL2 0.900000E-01 1.00800 0 + 22237 MEMB 114 POPC H10Y HAL2 0.900000E-01 1.00800 0 + 22238 MEMB 114 POPC C311 CTL2 -0.180000 12.0110 0 + 22239 MEMB 114 POPC H11X HAL2 0.900000E-01 1.00800 0 + 22240 MEMB 114 POPC H11Y HAL2 0.900000E-01 1.00800 0 + 22241 MEMB 114 POPC C312 CTL2 -0.180000 12.0110 0 + 22242 MEMB 114 POPC H12X HAL2 0.900000E-01 1.00800 0 + 22243 MEMB 114 POPC H12Y HAL2 0.900000E-01 1.00800 0 + 22244 MEMB 114 POPC C313 CTL2 -0.180000 12.0110 0 + 22245 MEMB 114 POPC H13X HAL2 0.900000E-01 1.00800 0 + 22246 MEMB 114 POPC H13Y HAL2 0.900000E-01 1.00800 0 + 22247 MEMB 114 POPC C314 CTL2 -0.180000 12.0110 0 + 22248 MEMB 114 POPC H14X HAL2 0.900000E-01 1.00800 0 + 22249 MEMB 114 POPC H14Y HAL2 0.900000E-01 1.00800 0 + 22250 MEMB 114 POPC C315 CTL2 -0.180000 12.0110 0 + 22251 MEMB 114 POPC H15X HAL2 0.900000E-01 1.00800 0 + 22252 MEMB 114 POPC H15Y HAL2 0.900000E-01 1.00800 0 + 22253 MEMB 114 POPC C316 CTL3 -0.270000 12.0110 0 + 22254 MEMB 114 POPC H16X HAL3 0.900000E-01 1.00800 0 + 22255 MEMB 114 POPC H16Y HAL3 0.900000E-01 1.00800 0 + 22256 MEMB 114 POPC H16Z HAL3 0.900000E-01 1.00800 0 + 22257 MEMB 115 POPC N NTL -0.600000 14.0070 0 + 22258 MEMB 115 POPC C12 CTL2 -0.100000 12.0110 0 + 22259 MEMB 115 POPC H12A HL 0.250000 1.00800 0 + 22260 MEMB 115 POPC H12B HL 0.250000 1.00800 0 + 22261 MEMB 115 POPC C13 CTL5 -0.350000 12.0110 0 + 22262 MEMB 115 POPC H13A HL 0.250000 1.00800 0 + 22263 MEMB 115 POPC H13B HL 0.250000 1.00800 0 + 22264 MEMB 115 POPC H13C HL 0.250000 1.00800 0 + 22265 MEMB 115 POPC C14 CTL5 -0.350000 12.0110 0 + 22266 MEMB 115 POPC H14A HL 0.250000 1.00800 0 + 22267 MEMB 115 POPC H14B HL 0.250000 1.00800 0 + 22268 MEMB 115 POPC H14C HL 0.250000 1.00800 0 + 22269 MEMB 115 POPC C15 CTL5 -0.350000 12.0110 0 + 22270 MEMB 115 POPC H15A HL 0.250000 1.00800 0 + 22271 MEMB 115 POPC H15B HL 0.250000 1.00800 0 + 22272 MEMB 115 POPC H15C HL 0.250000 1.00800 0 + 22273 MEMB 115 POPC C11 CTL2 -0.800000E-01 12.0110 0 + 22274 MEMB 115 POPC H11A HAL2 0.900000E-01 1.00800 0 + 22275 MEMB 115 POPC H11B HAL2 0.900000E-01 1.00800 0 + 22276 MEMB 115 POPC P PL 1.50000 30.9740 0 + 22277 MEMB 115 POPC O13 O2L -0.780000 15.9994 0 + 22278 MEMB 115 POPC O14 O2L -0.780000 15.9994 0 + 22279 MEMB 115 POPC O12 OSLP -0.570000 15.9994 0 + 22280 MEMB 115 POPC O11 OSLP -0.570000 15.9994 0 + 22281 MEMB 115 POPC C1 CTL2 -0.800000E-01 12.0110 0 + 22282 MEMB 115 POPC HA HAL2 0.900000E-01 1.00800 0 + 22283 MEMB 115 POPC HB HAL2 0.900000E-01 1.00800 0 + 22284 MEMB 115 POPC C2 CTL1 0.170000 12.0110 0 + 22285 MEMB 115 POPC HS HAL1 0.900000E-01 1.00800 0 + 22286 MEMB 115 POPC O21 OSL -0.490000 15.9994 0 + 22287 MEMB 115 POPC C21 CL 0.900000 12.0110 0 + 22288 MEMB 115 POPC O22 OBL -0.630000 15.9994 0 + 22289 MEMB 115 POPC C22 CTL2 -0.220000 12.0110 0 + 22290 MEMB 115 POPC H2R HAL2 0.900000E-01 1.00800 0 + 22291 MEMB 115 POPC H2S HAL2 0.900000E-01 1.00800 0 + 22292 MEMB 115 POPC C3 CTL2 0.800000E-01 12.0110 0 + 22293 MEMB 115 POPC HX HAL2 0.900000E-01 1.00800 0 + 22294 MEMB 115 POPC HY HAL2 0.900000E-01 1.00800 0 + 22295 MEMB 115 POPC O31 OSL -0.490000 15.9994 0 + 22296 MEMB 115 POPC C31 CL 0.900000 12.0110 0 + 22297 MEMB 115 POPC O32 OBL -0.630000 15.9994 0 + 22298 MEMB 115 POPC C32 CTL2 -0.220000 12.0110 0 + 22299 MEMB 115 POPC H2X HAL2 0.900000E-01 1.00800 0 + 22300 MEMB 115 POPC H2Y HAL2 0.900000E-01 1.00800 0 + 22301 MEMB 115 POPC C23 CTL2 -0.180000 12.0110 0 + 22302 MEMB 115 POPC H3R HAL2 0.900000E-01 1.00800 0 + 22303 MEMB 115 POPC H3S HAL2 0.900000E-01 1.00800 0 + 22304 MEMB 115 POPC C24 CTL2 -0.180000 12.0110 0 + 22305 MEMB 115 POPC H4R HAL2 0.900000E-01 1.00800 0 + 22306 MEMB 115 POPC H4S HAL2 0.900000E-01 1.00800 0 + 22307 MEMB 115 POPC C25 CTL2 -0.180000 12.0110 0 + 22308 MEMB 115 POPC H5R HAL2 0.900000E-01 1.00800 0 + 22309 MEMB 115 POPC H5S HAL2 0.900000E-01 1.00800 0 + 22310 MEMB 115 POPC C26 CTL2 -0.180000 12.0110 0 + 22311 MEMB 115 POPC H6R HAL2 0.900000E-01 1.00800 0 + 22312 MEMB 115 POPC H6S HAL2 0.900000E-01 1.00800 0 + 22313 MEMB 115 POPC C27 CTL2 -0.180000 12.0110 0 + 22314 MEMB 115 POPC H7R HAL2 0.900000E-01 1.00800 0 + 22315 MEMB 115 POPC H7S HAL2 0.900000E-01 1.00800 0 + 22316 MEMB 115 POPC C28 CTL2 -0.180000 12.0110 0 + 22317 MEMB 115 POPC H8R HAL2 0.900000E-01 1.00800 0 + 22318 MEMB 115 POPC H8S HAL2 0.900000E-01 1.00800 0 + 22319 MEMB 115 POPC C29 CEL1 -0.150000 12.0110 0 + 22320 MEMB 115 POPC H91 HEL1 0.150000 1.00800 0 + 22321 MEMB 115 POPC C210 CEL1 -0.150000 12.0110 0 + 22322 MEMB 115 POPC H101 HEL1 0.150000 1.00800 0 + 22323 MEMB 115 POPC C211 CTL2 -0.180000 12.0110 0 + 22324 MEMB 115 POPC H11R HAL2 0.900000E-01 1.00800 0 + 22325 MEMB 115 POPC H11S HAL2 0.900000E-01 1.00800 0 + 22326 MEMB 115 POPC C212 CTL2 -0.180000 12.0110 0 + 22327 MEMB 115 POPC H12R HAL2 0.900000E-01 1.00800 0 + 22328 MEMB 115 POPC H12S HAL2 0.900000E-01 1.00800 0 + 22329 MEMB 115 POPC C213 CTL2 -0.180000 12.0110 0 + 22330 MEMB 115 POPC H13R HAL2 0.900000E-01 1.00800 0 + 22331 MEMB 115 POPC H13S HAL2 0.900000E-01 1.00800 0 + 22332 MEMB 115 POPC C214 CTL2 -0.180000 12.0110 0 + 22333 MEMB 115 POPC H14R HAL2 0.900000E-01 1.00800 0 + 22334 MEMB 115 POPC H14S HAL2 0.900000E-01 1.00800 0 + 22335 MEMB 115 POPC C215 CTL2 -0.180000 12.0110 0 + 22336 MEMB 115 POPC H15R HAL2 0.900000E-01 1.00800 0 + 22337 MEMB 115 POPC H15S HAL2 0.900000E-01 1.00800 0 + 22338 MEMB 115 POPC C216 CTL2 -0.180000 12.0110 0 + 22339 MEMB 115 POPC H16R HAL2 0.900000E-01 1.00800 0 + 22340 MEMB 115 POPC H16S HAL2 0.900000E-01 1.00800 0 + 22341 MEMB 115 POPC C217 CTL2 -0.180000 12.0110 0 + 22342 MEMB 115 POPC H17R HAL2 0.900000E-01 1.00800 0 + 22343 MEMB 115 POPC H17S HAL2 0.900000E-01 1.00800 0 + 22344 MEMB 115 POPC C218 CTL3 -0.270000 12.0110 0 + 22345 MEMB 115 POPC H18R HAL3 0.900000E-01 1.00800 0 + 22346 MEMB 115 POPC H18S HAL3 0.900000E-01 1.00800 0 + 22347 MEMB 115 POPC H18T HAL3 0.900000E-01 1.00800 0 + 22348 MEMB 115 POPC C33 CTL2 -0.180000 12.0110 0 + 22349 MEMB 115 POPC H3X HAL2 0.900000E-01 1.00800 0 + 22350 MEMB 115 POPC H3Y HAL2 0.900000E-01 1.00800 0 + 22351 MEMB 115 POPC C34 CTL2 -0.180000 12.0110 0 + 22352 MEMB 115 POPC H4X HAL2 0.900000E-01 1.00800 0 + 22353 MEMB 115 POPC H4Y HAL2 0.900000E-01 1.00800 0 + 22354 MEMB 115 POPC C35 CTL2 -0.180000 12.0110 0 + 22355 MEMB 115 POPC H5X HAL2 0.900000E-01 1.00800 0 + 22356 MEMB 115 POPC H5Y HAL2 0.900000E-01 1.00800 0 + 22357 MEMB 115 POPC C36 CTL2 -0.180000 12.0110 0 + 22358 MEMB 115 POPC H6X HAL2 0.900000E-01 1.00800 0 + 22359 MEMB 115 POPC H6Y HAL2 0.900000E-01 1.00800 0 + 22360 MEMB 115 POPC C37 CTL2 -0.180000 12.0110 0 + 22361 MEMB 115 POPC H7X HAL2 0.900000E-01 1.00800 0 + 22362 MEMB 115 POPC H7Y HAL2 0.900000E-01 1.00800 0 + 22363 MEMB 115 POPC C38 CTL2 -0.180000 12.0110 0 + 22364 MEMB 115 POPC H8X HAL2 0.900000E-01 1.00800 0 + 22365 MEMB 115 POPC H8Y HAL2 0.900000E-01 1.00800 0 + 22366 MEMB 115 POPC C39 CTL2 -0.180000 12.0110 0 + 22367 MEMB 115 POPC H9X HAL2 0.900000E-01 1.00800 0 + 22368 MEMB 115 POPC H9Y HAL2 0.900000E-01 1.00800 0 + 22369 MEMB 115 POPC C310 CTL2 -0.180000 12.0110 0 + 22370 MEMB 115 POPC H10X HAL2 0.900000E-01 1.00800 0 + 22371 MEMB 115 POPC H10Y HAL2 0.900000E-01 1.00800 0 + 22372 MEMB 115 POPC C311 CTL2 -0.180000 12.0110 0 + 22373 MEMB 115 POPC H11X HAL2 0.900000E-01 1.00800 0 + 22374 MEMB 115 POPC H11Y HAL2 0.900000E-01 1.00800 0 + 22375 MEMB 115 POPC C312 CTL2 -0.180000 12.0110 0 + 22376 MEMB 115 POPC H12X HAL2 0.900000E-01 1.00800 0 + 22377 MEMB 115 POPC H12Y HAL2 0.900000E-01 1.00800 0 + 22378 MEMB 115 POPC C313 CTL2 -0.180000 12.0110 0 + 22379 MEMB 115 POPC H13X HAL2 0.900000E-01 1.00800 0 + 22380 MEMB 115 POPC H13Y HAL2 0.900000E-01 1.00800 0 + 22381 MEMB 115 POPC C314 CTL2 -0.180000 12.0110 0 + 22382 MEMB 115 POPC H14X HAL2 0.900000E-01 1.00800 0 + 22383 MEMB 115 POPC H14Y HAL2 0.900000E-01 1.00800 0 + 22384 MEMB 115 POPC C315 CTL2 -0.180000 12.0110 0 + 22385 MEMB 115 POPC H15X HAL2 0.900000E-01 1.00800 0 + 22386 MEMB 115 POPC H15Y HAL2 0.900000E-01 1.00800 0 + 22387 MEMB 115 POPC C316 CTL3 -0.270000 12.0110 0 + 22388 MEMB 115 POPC H16X HAL3 0.900000E-01 1.00800 0 + 22389 MEMB 115 POPC H16Y HAL3 0.900000E-01 1.00800 0 + 22390 MEMB 115 POPC H16Z HAL3 0.900000E-01 1.00800 0 + 22391 MEMB 116 POPC N NTL -0.600000 14.0070 0 + 22392 MEMB 116 POPC C12 CTL2 -0.100000 12.0110 0 + 22393 MEMB 116 POPC H12A HL 0.250000 1.00800 0 + 22394 MEMB 116 POPC H12B HL 0.250000 1.00800 0 + 22395 MEMB 116 POPC C13 CTL5 -0.350000 12.0110 0 + 22396 MEMB 116 POPC H13A HL 0.250000 1.00800 0 + 22397 MEMB 116 POPC H13B HL 0.250000 1.00800 0 + 22398 MEMB 116 POPC H13C HL 0.250000 1.00800 0 + 22399 MEMB 116 POPC C14 CTL5 -0.350000 12.0110 0 + 22400 MEMB 116 POPC H14A HL 0.250000 1.00800 0 + 22401 MEMB 116 POPC H14B HL 0.250000 1.00800 0 + 22402 MEMB 116 POPC H14C HL 0.250000 1.00800 0 + 22403 MEMB 116 POPC C15 CTL5 -0.350000 12.0110 0 + 22404 MEMB 116 POPC H15A HL 0.250000 1.00800 0 + 22405 MEMB 116 POPC H15B HL 0.250000 1.00800 0 + 22406 MEMB 116 POPC H15C HL 0.250000 1.00800 0 + 22407 MEMB 116 POPC C11 CTL2 -0.800000E-01 12.0110 0 + 22408 MEMB 116 POPC H11A HAL2 0.900000E-01 1.00800 0 + 22409 MEMB 116 POPC H11B HAL2 0.900000E-01 1.00800 0 + 22410 MEMB 116 POPC P PL 1.50000 30.9740 0 + 22411 MEMB 116 POPC O13 O2L -0.780000 15.9994 0 + 22412 MEMB 116 POPC O14 O2L -0.780000 15.9994 0 + 22413 MEMB 116 POPC O12 OSLP -0.570000 15.9994 0 + 22414 MEMB 116 POPC O11 OSLP -0.570000 15.9994 0 + 22415 MEMB 116 POPC C1 CTL2 -0.800000E-01 12.0110 0 + 22416 MEMB 116 POPC HA HAL2 0.900000E-01 1.00800 0 + 22417 MEMB 116 POPC HB HAL2 0.900000E-01 1.00800 0 + 22418 MEMB 116 POPC C2 CTL1 0.170000 12.0110 0 + 22419 MEMB 116 POPC HS HAL1 0.900000E-01 1.00800 0 + 22420 MEMB 116 POPC O21 OSL -0.490000 15.9994 0 + 22421 MEMB 116 POPC C21 CL 0.900000 12.0110 0 + 22422 MEMB 116 POPC O22 OBL -0.630000 15.9994 0 + 22423 MEMB 116 POPC C22 CTL2 -0.220000 12.0110 0 + 22424 MEMB 116 POPC H2R HAL2 0.900000E-01 1.00800 0 + 22425 MEMB 116 POPC H2S HAL2 0.900000E-01 1.00800 0 + 22426 MEMB 116 POPC C3 CTL2 0.800000E-01 12.0110 0 + 22427 MEMB 116 POPC HX HAL2 0.900000E-01 1.00800 0 + 22428 MEMB 116 POPC HY HAL2 0.900000E-01 1.00800 0 + 22429 MEMB 116 POPC O31 OSL -0.490000 15.9994 0 + 22430 MEMB 116 POPC C31 CL 0.900000 12.0110 0 + 22431 MEMB 116 POPC O32 OBL -0.630000 15.9994 0 + 22432 MEMB 116 POPC C32 CTL2 -0.220000 12.0110 0 + 22433 MEMB 116 POPC H2X HAL2 0.900000E-01 1.00800 0 + 22434 MEMB 116 POPC H2Y HAL2 0.900000E-01 1.00800 0 + 22435 MEMB 116 POPC C23 CTL2 -0.180000 12.0110 0 + 22436 MEMB 116 POPC H3R HAL2 0.900000E-01 1.00800 0 + 22437 MEMB 116 POPC H3S HAL2 0.900000E-01 1.00800 0 + 22438 MEMB 116 POPC C24 CTL2 -0.180000 12.0110 0 + 22439 MEMB 116 POPC H4R HAL2 0.900000E-01 1.00800 0 + 22440 MEMB 116 POPC H4S HAL2 0.900000E-01 1.00800 0 + 22441 MEMB 116 POPC C25 CTL2 -0.180000 12.0110 0 + 22442 MEMB 116 POPC H5R HAL2 0.900000E-01 1.00800 0 + 22443 MEMB 116 POPC H5S HAL2 0.900000E-01 1.00800 0 + 22444 MEMB 116 POPC C26 CTL2 -0.180000 12.0110 0 + 22445 MEMB 116 POPC H6R HAL2 0.900000E-01 1.00800 0 + 22446 MEMB 116 POPC H6S HAL2 0.900000E-01 1.00800 0 + 22447 MEMB 116 POPC C27 CTL2 -0.180000 12.0110 0 + 22448 MEMB 116 POPC H7R HAL2 0.900000E-01 1.00800 0 + 22449 MEMB 116 POPC H7S HAL2 0.900000E-01 1.00800 0 + 22450 MEMB 116 POPC C28 CTL2 -0.180000 12.0110 0 + 22451 MEMB 116 POPC H8R HAL2 0.900000E-01 1.00800 0 + 22452 MEMB 116 POPC H8S HAL2 0.900000E-01 1.00800 0 + 22453 MEMB 116 POPC C29 CEL1 -0.150000 12.0110 0 + 22454 MEMB 116 POPC H91 HEL1 0.150000 1.00800 0 + 22455 MEMB 116 POPC C210 CEL1 -0.150000 12.0110 0 + 22456 MEMB 116 POPC H101 HEL1 0.150000 1.00800 0 + 22457 MEMB 116 POPC C211 CTL2 -0.180000 12.0110 0 + 22458 MEMB 116 POPC H11R HAL2 0.900000E-01 1.00800 0 + 22459 MEMB 116 POPC H11S HAL2 0.900000E-01 1.00800 0 + 22460 MEMB 116 POPC C212 CTL2 -0.180000 12.0110 0 + 22461 MEMB 116 POPC H12R HAL2 0.900000E-01 1.00800 0 + 22462 MEMB 116 POPC H12S HAL2 0.900000E-01 1.00800 0 + 22463 MEMB 116 POPC C213 CTL2 -0.180000 12.0110 0 + 22464 MEMB 116 POPC H13R HAL2 0.900000E-01 1.00800 0 + 22465 MEMB 116 POPC H13S HAL2 0.900000E-01 1.00800 0 + 22466 MEMB 116 POPC C214 CTL2 -0.180000 12.0110 0 + 22467 MEMB 116 POPC H14R HAL2 0.900000E-01 1.00800 0 + 22468 MEMB 116 POPC H14S HAL2 0.900000E-01 1.00800 0 + 22469 MEMB 116 POPC C215 CTL2 -0.180000 12.0110 0 + 22470 MEMB 116 POPC H15R HAL2 0.900000E-01 1.00800 0 + 22471 MEMB 116 POPC H15S HAL2 0.900000E-01 1.00800 0 + 22472 MEMB 116 POPC C216 CTL2 -0.180000 12.0110 0 + 22473 MEMB 116 POPC H16R HAL2 0.900000E-01 1.00800 0 + 22474 MEMB 116 POPC H16S HAL2 0.900000E-01 1.00800 0 + 22475 MEMB 116 POPC C217 CTL2 -0.180000 12.0110 0 + 22476 MEMB 116 POPC H17R HAL2 0.900000E-01 1.00800 0 + 22477 MEMB 116 POPC H17S HAL2 0.900000E-01 1.00800 0 + 22478 MEMB 116 POPC C218 CTL3 -0.270000 12.0110 0 + 22479 MEMB 116 POPC H18R HAL3 0.900000E-01 1.00800 0 + 22480 MEMB 116 POPC H18S HAL3 0.900000E-01 1.00800 0 + 22481 MEMB 116 POPC H18T HAL3 0.900000E-01 1.00800 0 + 22482 MEMB 116 POPC C33 CTL2 -0.180000 12.0110 0 + 22483 MEMB 116 POPC H3X HAL2 0.900000E-01 1.00800 0 + 22484 MEMB 116 POPC H3Y HAL2 0.900000E-01 1.00800 0 + 22485 MEMB 116 POPC C34 CTL2 -0.180000 12.0110 0 + 22486 MEMB 116 POPC H4X HAL2 0.900000E-01 1.00800 0 + 22487 MEMB 116 POPC H4Y HAL2 0.900000E-01 1.00800 0 + 22488 MEMB 116 POPC C35 CTL2 -0.180000 12.0110 0 + 22489 MEMB 116 POPC H5X HAL2 0.900000E-01 1.00800 0 + 22490 MEMB 116 POPC H5Y HAL2 0.900000E-01 1.00800 0 + 22491 MEMB 116 POPC C36 CTL2 -0.180000 12.0110 0 + 22492 MEMB 116 POPC H6X HAL2 0.900000E-01 1.00800 0 + 22493 MEMB 116 POPC H6Y HAL2 0.900000E-01 1.00800 0 + 22494 MEMB 116 POPC C37 CTL2 -0.180000 12.0110 0 + 22495 MEMB 116 POPC H7X HAL2 0.900000E-01 1.00800 0 + 22496 MEMB 116 POPC H7Y HAL2 0.900000E-01 1.00800 0 + 22497 MEMB 116 POPC C38 CTL2 -0.180000 12.0110 0 + 22498 MEMB 116 POPC H8X HAL2 0.900000E-01 1.00800 0 + 22499 MEMB 116 POPC H8Y HAL2 0.900000E-01 1.00800 0 + 22500 MEMB 116 POPC C39 CTL2 -0.180000 12.0110 0 + 22501 MEMB 116 POPC H9X HAL2 0.900000E-01 1.00800 0 + 22502 MEMB 116 POPC H9Y HAL2 0.900000E-01 1.00800 0 + 22503 MEMB 116 POPC C310 CTL2 -0.180000 12.0110 0 + 22504 MEMB 116 POPC H10X HAL2 0.900000E-01 1.00800 0 + 22505 MEMB 116 POPC H10Y HAL2 0.900000E-01 1.00800 0 + 22506 MEMB 116 POPC C311 CTL2 -0.180000 12.0110 0 + 22507 MEMB 116 POPC H11X HAL2 0.900000E-01 1.00800 0 + 22508 MEMB 116 POPC H11Y HAL2 0.900000E-01 1.00800 0 + 22509 MEMB 116 POPC C312 CTL2 -0.180000 12.0110 0 + 22510 MEMB 116 POPC H12X HAL2 0.900000E-01 1.00800 0 + 22511 MEMB 116 POPC H12Y HAL2 0.900000E-01 1.00800 0 + 22512 MEMB 116 POPC C313 CTL2 -0.180000 12.0110 0 + 22513 MEMB 116 POPC H13X HAL2 0.900000E-01 1.00800 0 + 22514 MEMB 116 POPC H13Y HAL2 0.900000E-01 1.00800 0 + 22515 MEMB 116 POPC C314 CTL2 -0.180000 12.0110 0 + 22516 MEMB 116 POPC H14X HAL2 0.900000E-01 1.00800 0 + 22517 MEMB 116 POPC H14Y HAL2 0.900000E-01 1.00800 0 + 22518 MEMB 116 POPC C315 CTL2 -0.180000 12.0110 0 + 22519 MEMB 116 POPC H15X HAL2 0.900000E-01 1.00800 0 + 22520 MEMB 116 POPC H15Y HAL2 0.900000E-01 1.00800 0 + 22521 MEMB 116 POPC C316 CTL3 -0.270000 12.0110 0 + 22522 MEMB 116 POPC H16X HAL3 0.900000E-01 1.00800 0 + 22523 MEMB 116 POPC H16Y HAL3 0.900000E-01 1.00800 0 + 22524 MEMB 116 POPC H16Z HAL3 0.900000E-01 1.00800 0 + 22525 MEMB 117 POPC N NTL -0.600000 14.0070 0 + 22526 MEMB 117 POPC C12 CTL2 -0.100000 12.0110 0 + 22527 MEMB 117 POPC H12A HL 0.250000 1.00800 0 + 22528 MEMB 117 POPC H12B HL 0.250000 1.00800 0 + 22529 MEMB 117 POPC C13 CTL5 -0.350000 12.0110 0 + 22530 MEMB 117 POPC H13A HL 0.250000 1.00800 0 + 22531 MEMB 117 POPC H13B HL 0.250000 1.00800 0 + 22532 MEMB 117 POPC H13C HL 0.250000 1.00800 0 + 22533 MEMB 117 POPC C14 CTL5 -0.350000 12.0110 0 + 22534 MEMB 117 POPC H14A HL 0.250000 1.00800 0 + 22535 MEMB 117 POPC H14B HL 0.250000 1.00800 0 + 22536 MEMB 117 POPC H14C HL 0.250000 1.00800 0 + 22537 MEMB 117 POPC C15 CTL5 -0.350000 12.0110 0 + 22538 MEMB 117 POPC H15A HL 0.250000 1.00800 0 + 22539 MEMB 117 POPC H15B HL 0.250000 1.00800 0 + 22540 MEMB 117 POPC H15C HL 0.250000 1.00800 0 + 22541 MEMB 117 POPC C11 CTL2 -0.800000E-01 12.0110 0 + 22542 MEMB 117 POPC H11A HAL2 0.900000E-01 1.00800 0 + 22543 MEMB 117 POPC H11B HAL2 0.900000E-01 1.00800 0 + 22544 MEMB 117 POPC P PL 1.50000 30.9740 0 + 22545 MEMB 117 POPC O13 O2L -0.780000 15.9994 0 + 22546 MEMB 117 POPC O14 O2L -0.780000 15.9994 0 + 22547 MEMB 117 POPC O12 OSLP -0.570000 15.9994 0 + 22548 MEMB 117 POPC O11 OSLP -0.570000 15.9994 0 + 22549 MEMB 117 POPC C1 CTL2 -0.800000E-01 12.0110 0 + 22550 MEMB 117 POPC HA HAL2 0.900000E-01 1.00800 0 + 22551 MEMB 117 POPC HB HAL2 0.900000E-01 1.00800 0 + 22552 MEMB 117 POPC C2 CTL1 0.170000 12.0110 0 + 22553 MEMB 117 POPC HS HAL1 0.900000E-01 1.00800 0 + 22554 MEMB 117 POPC O21 OSL -0.490000 15.9994 0 + 22555 MEMB 117 POPC C21 CL 0.900000 12.0110 0 + 22556 MEMB 117 POPC O22 OBL -0.630000 15.9994 0 + 22557 MEMB 117 POPC C22 CTL2 -0.220000 12.0110 0 + 22558 MEMB 117 POPC H2R HAL2 0.900000E-01 1.00800 0 + 22559 MEMB 117 POPC H2S HAL2 0.900000E-01 1.00800 0 + 22560 MEMB 117 POPC C3 CTL2 0.800000E-01 12.0110 0 + 22561 MEMB 117 POPC HX HAL2 0.900000E-01 1.00800 0 + 22562 MEMB 117 POPC HY HAL2 0.900000E-01 1.00800 0 + 22563 MEMB 117 POPC O31 OSL -0.490000 15.9994 0 + 22564 MEMB 117 POPC C31 CL 0.900000 12.0110 0 + 22565 MEMB 117 POPC O32 OBL -0.630000 15.9994 0 + 22566 MEMB 117 POPC C32 CTL2 -0.220000 12.0110 0 + 22567 MEMB 117 POPC H2X HAL2 0.900000E-01 1.00800 0 + 22568 MEMB 117 POPC H2Y HAL2 0.900000E-01 1.00800 0 + 22569 MEMB 117 POPC C23 CTL2 -0.180000 12.0110 0 + 22570 MEMB 117 POPC H3R HAL2 0.900000E-01 1.00800 0 + 22571 MEMB 117 POPC H3S HAL2 0.900000E-01 1.00800 0 + 22572 MEMB 117 POPC C24 CTL2 -0.180000 12.0110 0 + 22573 MEMB 117 POPC H4R HAL2 0.900000E-01 1.00800 0 + 22574 MEMB 117 POPC H4S HAL2 0.900000E-01 1.00800 0 + 22575 MEMB 117 POPC C25 CTL2 -0.180000 12.0110 0 + 22576 MEMB 117 POPC H5R HAL2 0.900000E-01 1.00800 0 + 22577 MEMB 117 POPC H5S HAL2 0.900000E-01 1.00800 0 + 22578 MEMB 117 POPC C26 CTL2 -0.180000 12.0110 0 + 22579 MEMB 117 POPC H6R HAL2 0.900000E-01 1.00800 0 + 22580 MEMB 117 POPC H6S HAL2 0.900000E-01 1.00800 0 + 22581 MEMB 117 POPC C27 CTL2 -0.180000 12.0110 0 + 22582 MEMB 117 POPC H7R HAL2 0.900000E-01 1.00800 0 + 22583 MEMB 117 POPC H7S HAL2 0.900000E-01 1.00800 0 + 22584 MEMB 117 POPC C28 CTL2 -0.180000 12.0110 0 + 22585 MEMB 117 POPC H8R HAL2 0.900000E-01 1.00800 0 + 22586 MEMB 117 POPC H8S HAL2 0.900000E-01 1.00800 0 + 22587 MEMB 117 POPC C29 CEL1 -0.150000 12.0110 0 + 22588 MEMB 117 POPC H91 HEL1 0.150000 1.00800 0 + 22589 MEMB 117 POPC C210 CEL1 -0.150000 12.0110 0 + 22590 MEMB 117 POPC H101 HEL1 0.150000 1.00800 0 + 22591 MEMB 117 POPC C211 CTL2 -0.180000 12.0110 0 + 22592 MEMB 117 POPC H11R HAL2 0.900000E-01 1.00800 0 + 22593 MEMB 117 POPC H11S HAL2 0.900000E-01 1.00800 0 + 22594 MEMB 117 POPC C212 CTL2 -0.180000 12.0110 0 + 22595 MEMB 117 POPC H12R HAL2 0.900000E-01 1.00800 0 + 22596 MEMB 117 POPC H12S HAL2 0.900000E-01 1.00800 0 + 22597 MEMB 117 POPC C213 CTL2 -0.180000 12.0110 0 + 22598 MEMB 117 POPC H13R HAL2 0.900000E-01 1.00800 0 + 22599 MEMB 117 POPC H13S HAL2 0.900000E-01 1.00800 0 + 22600 MEMB 117 POPC C214 CTL2 -0.180000 12.0110 0 + 22601 MEMB 117 POPC H14R HAL2 0.900000E-01 1.00800 0 + 22602 MEMB 117 POPC H14S HAL2 0.900000E-01 1.00800 0 + 22603 MEMB 117 POPC C215 CTL2 -0.180000 12.0110 0 + 22604 MEMB 117 POPC H15R HAL2 0.900000E-01 1.00800 0 + 22605 MEMB 117 POPC H15S HAL2 0.900000E-01 1.00800 0 + 22606 MEMB 117 POPC C216 CTL2 -0.180000 12.0110 0 + 22607 MEMB 117 POPC H16R HAL2 0.900000E-01 1.00800 0 + 22608 MEMB 117 POPC H16S HAL2 0.900000E-01 1.00800 0 + 22609 MEMB 117 POPC C217 CTL2 -0.180000 12.0110 0 + 22610 MEMB 117 POPC H17R HAL2 0.900000E-01 1.00800 0 + 22611 MEMB 117 POPC H17S HAL2 0.900000E-01 1.00800 0 + 22612 MEMB 117 POPC C218 CTL3 -0.270000 12.0110 0 + 22613 MEMB 117 POPC H18R HAL3 0.900000E-01 1.00800 0 + 22614 MEMB 117 POPC H18S HAL3 0.900000E-01 1.00800 0 + 22615 MEMB 117 POPC H18T HAL3 0.900000E-01 1.00800 0 + 22616 MEMB 117 POPC C33 CTL2 -0.180000 12.0110 0 + 22617 MEMB 117 POPC H3X HAL2 0.900000E-01 1.00800 0 + 22618 MEMB 117 POPC H3Y HAL2 0.900000E-01 1.00800 0 + 22619 MEMB 117 POPC C34 CTL2 -0.180000 12.0110 0 + 22620 MEMB 117 POPC H4X HAL2 0.900000E-01 1.00800 0 + 22621 MEMB 117 POPC H4Y HAL2 0.900000E-01 1.00800 0 + 22622 MEMB 117 POPC C35 CTL2 -0.180000 12.0110 0 + 22623 MEMB 117 POPC H5X HAL2 0.900000E-01 1.00800 0 + 22624 MEMB 117 POPC H5Y HAL2 0.900000E-01 1.00800 0 + 22625 MEMB 117 POPC C36 CTL2 -0.180000 12.0110 0 + 22626 MEMB 117 POPC H6X HAL2 0.900000E-01 1.00800 0 + 22627 MEMB 117 POPC H6Y HAL2 0.900000E-01 1.00800 0 + 22628 MEMB 117 POPC C37 CTL2 -0.180000 12.0110 0 + 22629 MEMB 117 POPC H7X HAL2 0.900000E-01 1.00800 0 + 22630 MEMB 117 POPC H7Y HAL2 0.900000E-01 1.00800 0 + 22631 MEMB 117 POPC C38 CTL2 -0.180000 12.0110 0 + 22632 MEMB 117 POPC H8X HAL2 0.900000E-01 1.00800 0 + 22633 MEMB 117 POPC H8Y HAL2 0.900000E-01 1.00800 0 + 22634 MEMB 117 POPC C39 CTL2 -0.180000 12.0110 0 + 22635 MEMB 117 POPC H9X HAL2 0.900000E-01 1.00800 0 + 22636 MEMB 117 POPC H9Y HAL2 0.900000E-01 1.00800 0 + 22637 MEMB 117 POPC C310 CTL2 -0.180000 12.0110 0 + 22638 MEMB 117 POPC H10X HAL2 0.900000E-01 1.00800 0 + 22639 MEMB 117 POPC H10Y HAL2 0.900000E-01 1.00800 0 + 22640 MEMB 117 POPC C311 CTL2 -0.180000 12.0110 0 + 22641 MEMB 117 POPC H11X HAL2 0.900000E-01 1.00800 0 + 22642 MEMB 117 POPC H11Y HAL2 0.900000E-01 1.00800 0 + 22643 MEMB 117 POPC C312 CTL2 -0.180000 12.0110 0 + 22644 MEMB 117 POPC H12X HAL2 0.900000E-01 1.00800 0 + 22645 MEMB 117 POPC H12Y HAL2 0.900000E-01 1.00800 0 + 22646 MEMB 117 POPC C313 CTL2 -0.180000 12.0110 0 + 22647 MEMB 117 POPC H13X HAL2 0.900000E-01 1.00800 0 + 22648 MEMB 117 POPC H13Y HAL2 0.900000E-01 1.00800 0 + 22649 MEMB 117 POPC C314 CTL2 -0.180000 12.0110 0 + 22650 MEMB 117 POPC H14X HAL2 0.900000E-01 1.00800 0 + 22651 MEMB 117 POPC H14Y HAL2 0.900000E-01 1.00800 0 + 22652 MEMB 117 POPC C315 CTL2 -0.180000 12.0110 0 + 22653 MEMB 117 POPC H15X HAL2 0.900000E-01 1.00800 0 + 22654 MEMB 117 POPC H15Y HAL2 0.900000E-01 1.00800 0 + 22655 MEMB 117 POPC C316 CTL3 -0.270000 12.0110 0 + 22656 MEMB 117 POPC H16X HAL3 0.900000E-01 1.00800 0 + 22657 MEMB 117 POPC H16Y HAL3 0.900000E-01 1.00800 0 + 22658 MEMB 117 POPC H16Z HAL3 0.900000E-01 1.00800 0 + 22659 MEMB 118 POPC N NTL -0.600000 14.0070 0 + 22660 MEMB 118 POPC C12 CTL2 -0.100000 12.0110 0 + 22661 MEMB 118 POPC H12A HL 0.250000 1.00800 0 + 22662 MEMB 118 POPC H12B HL 0.250000 1.00800 0 + 22663 MEMB 118 POPC C13 CTL5 -0.350000 12.0110 0 + 22664 MEMB 118 POPC H13A HL 0.250000 1.00800 0 + 22665 MEMB 118 POPC H13B HL 0.250000 1.00800 0 + 22666 MEMB 118 POPC H13C HL 0.250000 1.00800 0 + 22667 MEMB 118 POPC C14 CTL5 -0.350000 12.0110 0 + 22668 MEMB 118 POPC H14A HL 0.250000 1.00800 0 + 22669 MEMB 118 POPC H14B HL 0.250000 1.00800 0 + 22670 MEMB 118 POPC H14C HL 0.250000 1.00800 0 + 22671 MEMB 118 POPC C15 CTL5 -0.350000 12.0110 0 + 22672 MEMB 118 POPC H15A HL 0.250000 1.00800 0 + 22673 MEMB 118 POPC H15B HL 0.250000 1.00800 0 + 22674 MEMB 118 POPC H15C HL 0.250000 1.00800 0 + 22675 MEMB 118 POPC C11 CTL2 -0.800000E-01 12.0110 0 + 22676 MEMB 118 POPC H11A HAL2 0.900000E-01 1.00800 0 + 22677 MEMB 118 POPC H11B HAL2 0.900000E-01 1.00800 0 + 22678 MEMB 118 POPC P PL 1.50000 30.9740 0 + 22679 MEMB 118 POPC O13 O2L -0.780000 15.9994 0 + 22680 MEMB 118 POPC O14 O2L -0.780000 15.9994 0 + 22681 MEMB 118 POPC O12 OSLP -0.570000 15.9994 0 + 22682 MEMB 118 POPC O11 OSLP -0.570000 15.9994 0 + 22683 MEMB 118 POPC C1 CTL2 -0.800000E-01 12.0110 0 + 22684 MEMB 118 POPC HA HAL2 0.900000E-01 1.00800 0 + 22685 MEMB 118 POPC HB HAL2 0.900000E-01 1.00800 0 + 22686 MEMB 118 POPC C2 CTL1 0.170000 12.0110 0 + 22687 MEMB 118 POPC HS HAL1 0.900000E-01 1.00800 0 + 22688 MEMB 118 POPC O21 OSL -0.490000 15.9994 0 + 22689 MEMB 118 POPC C21 CL 0.900000 12.0110 0 + 22690 MEMB 118 POPC O22 OBL -0.630000 15.9994 0 + 22691 MEMB 118 POPC C22 CTL2 -0.220000 12.0110 0 + 22692 MEMB 118 POPC H2R HAL2 0.900000E-01 1.00800 0 + 22693 MEMB 118 POPC H2S HAL2 0.900000E-01 1.00800 0 + 22694 MEMB 118 POPC C3 CTL2 0.800000E-01 12.0110 0 + 22695 MEMB 118 POPC HX HAL2 0.900000E-01 1.00800 0 + 22696 MEMB 118 POPC HY HAL2 0.900000E-01 1.00800 0 + 22697 MEMB 118 POPC O31 OSL -0.490000 15.9994 0 + 22698 MEMB 118 POPC C31 CL 0.900000 12.0110 0 + 22699 MEMB 118 POPC O32 OBL -0.630000 15.9994 0 + 22700 MEMB 118 POPC C32 CTL2 -0.220000 12.0110 0 + 22701 MEMB 118 POPC H2X HAL2 0.900000E-01 1.00800 0 + 22702 MEMB 118 POPC H2Y HAL2 0.900000E-01 1.00800 0 + 22703 MEMB 118 POPC C23 CTL2 -0.180000 12.0110 0 + 22704 MEMB 118 POPC H3R HAL2 0.900000E-01 1.00800 0 + 22705 MEMB 118 POPC H3S HAL2 0.900000E-01 1.00800 0 + 22706 MEMB 118 POPC C24 CTL2 -0.180000 12.0110 0 + 22707 MEMB 118 POPC H4R HAL2 0.900000E-01 1.00800 0 + 22708 MEMB 118 POPC H4S HAL2 0.900000E-01 1.00800 0 + 22709 MEMB 118 POPC C25 CTL2 -0.180000 12.0110 0 + 22710 MEMB 118 POPC H5R HAL2 0.900000E-01 1.00800 0 + 22711 MEMB 118 POPC H5S HAL2 0.900000E-01 1.00800 0 + 22712 MEMB 118 POPC C26 CTL2 -0.180000 12.0110 0 + 22713 MEMB 118 POPC H6R HAL2 0.900000E-01 1.00800 0 + 22714 MEMB 118 POPC H6S HAL2 0.900000E-01 1.00800 0 + 22715 MEMB 118 POPC C27 CTL2 -0.180000 12.0110 0 + 22716 MEMB 118 POPC H7R HAL2 0.900000E-01 1.00800 0 + 22717 MEMB 118 POPC H7S HAL2 0.900000E-01 1.00800 0 + 22718 MEMB 118 POPC C28 CTL2 -0.180000 12.0110 0 + 22719 MEMB 118 POPC H8R HAL2 0.900000E-01 1.00800 0 + 22720 MEMB 118 POPC H8S HAL2 0.900000E-01 1.00800 0 + 22721 MEMB 118 POPC C29 CEL1 -0.150000 12.0110 0 + 22722 MEMB 118 POPC H91 HEL1 0.150000 1.00800 0 + 22723 MEMB 118 POPC C210 CEL1 -0.150000 12.0110 0 + 22724 MEMB 118 POPC H101 HEL1 0.150000 1.00800 0 + 22725 MEMB 118 POPC C211 CTL2 -0.180000 12.0110 0 + 22726 MEMB 118 POPC H11R HAL2 0.900000E-01 1.00800 0 + 22727 MEMB 118 POPC H11S HAL2 0.900000E-01 1.00800 0 + 22728 MEMB 118 POPC C212 CTL2 -0.180000 12.0110 0 + 22729 MEMB 118 POPC H12R HAL2 0.900000E-01 1.00800 0 + 22730 MEMB 118 POPC H12S HAL2 0.900000E-01 1.00800 0 + 22731 MEMB 118 POPC C213 CTL2 -0.180000 12.0110 0 + 22732 MEMB 118 POPC H13R HAL2 0.900000E-01 1.00800 0 + 22733 MEMB 118 POPC H13S HAL2 0.900000E-01 1.00800 0 + 22734 MEMB 118 POPC C214 CTL2 -0.180000 12.0110 0 + 22735 MEMB 118 POPC H14R HAL2 0.900000E-01 1.00800 0 + 22736 MEMB 118 POPC H14S HAL2 0.900000E-01 1.00800 0 + 22737 MEMB 118 POPC C215 CTL2 -0.180000 12.0110 0 + 22738 MEMB 118 POPC H15R HAL2 0.900000E-01 1.00800 0 + 22739 MEMB 118 POPC H15S HAL2 0.900000E-01 1.00800 0 + 22740 MEMB 118 POPC C216 CTL2 -0.180000 12.0110 0 + 22741 MEMB 118 POPC H16R HAL2 0.900000E-01 1.00800 0 + 22742 MEMB 118 POPC H16S HAL2 0.900000E-01 1.00800 0 + 22743 MEMB 118 POPC C217 CTL2 -0.180000 12.0110 0 + 22744 MEMB 118 POPC H17R HAL2 0.900000E-01 1.00800 0 + 22745 MEMB 118 POPC H17S HAL2 0.900000E-01 1.00800 0 + 22746 MEMB 118 POPC C218 CTL3 -0.270000 12.0110 0 + 22747 MEMB 118 POPC H18R HAL3 0.900000E-01 1.00800 0 + 22748 MEMB 118 POPC H18S HAL3 0.900000E-01 1.00800 0 + 22749 MEMB 118 POPC H18T HAL3 0.900000E-01 1.00800 0 + 22750 MEMB 118 POPC C33 CTL2 -0.180000 12.0110 0 + 22751 MEMB 118 POPC H3X HAL2 0.900000E-01 1.00800 0 + 22752 MEMB 118 POPC H3Y HAL2 0.900000E-01 1.00800 0 + 22753 MEMB 118 POPC C34 CTL2 -0.180000 12.0110 0 + 22754 MEMB 118 POPC H4X HAL2 0.900000E-01 1.00800 0 + 22755 MEMB 118 POPC H4Y HAL2 0.900000E-01 1.00800 0 + 22756 MEMB 118 POPC C35 CTL2 -0.180000 12.0110 0 + 22757 MEMB 118 POPC H5X HAL2 0.900000E-01 1.00800 0 + 22758 MEMB 118 POPC H5Y HAL2 0.900000E-01 1.00800 0 + 22759 MEMB 118 POPC C36 CTL2 -0.180000 12.0110 0 + 22760 MEMB 118 POPC H6X HAL2 0.900000E-01 1.00800 0 + 22761 MEMB 118 POPC H6Y HAL2 0.900000E-01 1.00800 0 + 22762 MEMB 118 POPC C37 CTL2 -0.180000 12.0110 0 + 22763 MEMB 118 POPC H7X HAL2 0.900000E-01 1.00800 0 + 22764 MEMB 118 POPC H7Y HAL2 0.900000E-01 1.00800 0 + 22765 MEMB 118 POPC C38 CTL2 -0.180000 12.0110 0 + 22766 MEMB 118 POPC H8X HAL2 0.900000E-01 1.00800 0 + 22767 MEMB 118 POPC H8Y HAL2 0.900000E-01 1.00800 0 + 22768 MEMB 118 POPC C39 CTL2 -0.180000 12.0110 0 + 22769 MEMB 118 POPC H9X HAL2 0.900000E-01 1.00800 0 + 22770 MEMB 118 POPC H9Y HAL2 0.900000E-01 1.00800 0 + 22771 MEMB 118 POPC C310 CTL2 -0.180000 12.0110 0 + 22772 MEMB 118 POPC H10X HAL2 0.900000E-01 1.00800 0 + 22773 MEMB 118 POPC H10Y HAL2 0.900000E-01 1.00800 0 + 22774 MEMB 118 POPC C311 CTL2 -0.180000 12.0110 0 + 22775 MEMB 118 POPC H11X HAL2 0.900000E-01 1.00800 0 + 22776 MEMB 118 POPC H11Y HAL2 0.900000E-01 1.00800 0 + 22777 MEMB 118 POPC C312 CTL2 -0.180000 12.0110 0 + 22778 MEMB 118 POPC H12X HAL2 0.900000E-01 1.00800 0 + 22779 MEMB 118 POPC H12Y HAL2 0.900000E-01 1.00800 0 + 22780 MEMB 118 POPC C313 CTL2 -0.180000 12.0110 0 + 22781 MEMB 118 POPC H13X HAL2 0.900000E-01 1.00800 0 + 22782 MEMB 118 POPC H13Y HAL2 0.900000E-01 1.00800 0 + 22783 MEMB 118 POPC C314 CTL2 -0.180000 12.0110 0 + 22784 MEMB 118 POPC H14X HAL2 0.900000E-01 1.00800 0 + 22785 MEMB 118 POPC H14Y HAL2 0.900000E-01 1.00800 0 + 22786 MEMB 118 POPC C315 CTL2 -0.180000 12.0110 0 + 22787 MEMB 118 POPC H15X HAL2 0.900000E-01 1.00800 0 + 22788 MEMB 118 POPC H15Y HAL2 0.900000E-01 1.00800 0 + 22789 MEMB 118 POPC C316 CTL3 -0.270000 12.0110 0 + 22790 MEMB 118 POPC H16X HAL3 0.900000E-01 1.00800 0 + 22791 MEMB 118 POPC H16Y HAL3 0.900000E-01 1.00800 0 + 22792 MEMB 118 POPC H16Z HAL3 0.900000E-01 1.00800 0 + 22793 MEMB 119 POPC N NTL -0.600000 14.0070 0 + 22794 MEMB 119 POPC C12 CTL2 -0.100000 12.0110 0 + 22795 MEMB 119 POPC H12A HL 0.250000 1.00800 0 + 22796 MEMB 119 POPC H12B HL 0.250000 1.00800 0 + 22797 MEMB 119 POPC C13 CTL5 -0.350000 12.0110 0 + 22798 MEMB 119 POPC H13A HL 0.250000 1.00800 0 + 22799 MEMB 119 POPC H13B HL 0.250000 1.00800 0 + 22800 MEMB 119 POPC H13C HL 0.250000 1.00800 0 + 22801 MEMB 119 POPC C14 CTL5 -0.350000 12.0110 0 + 22802 MEMB 119 POPC H14A HL 0.250000 1.00800 0 + 22803 MEMB 119 POPC H14B HL 0.250000 1.00800 0 + 22804 MEMB 119 POPC H14C HL 0.250000 1.00800 0 + 22805 MEMB 119 POPC C15 CTL5 -0.350000 12.0110 0 + 22806 MEMB 119 POPC H15A HL 0.250000 1.00800 0 + 22807 MEMB 119 POPC H15B HL 0.250000 1.00800 0 + 22808 MEMB 119 POPC H15C HL 0.250000 1.00800 0 + 22809 MEMB 119 POPC C11 CTL2 -0.800000E-01 12.0110 0 + 22810 MEMB 119 POPC H11A HAL2 0.900000E-01 1.00800 0 + 22811 MEMB 119 POPC H11B HAL2 0.900000E-01 1.00800 0 + 22812 MEMB 119 POPC P PL 1.50000 30.9740 0 + 22813 MEMB 119 POPC O13 O2L -0.780000 15.9994 0 + 22814 MEMB 119 POPC O14 O2L -0.780000 15.9994 0 + 22815 MEMB 119 POPC O12 OSLP -0.570000 15.9994 0 + 22816 MEMB 119 POPC O11 OSLP -0.570000 15.9994 0 + 22817 MEMB 119 POPC C1 CTL2 -0.800000E-01 12.0110 0 + 22818 MEMB 119 POPC HA HAL2 0.900000E-01 1.00800 0 + 22819 MEMB 119 POPC HB HAL2 0.900000E-01 1.00800 0 + 22820 MEMB 119 POPC C2 CTL1 0.170000 12.0110 0 + 22821 MEMB 119 POPC HS HAL1 0.900000E-01 1.00800 0 + 22822 MEMB 119 POPC O21 OSL -0.490000 15.9994 0 + 22823 MEMB 119 POPC C21 CL 0.900000 12.0110 0 + 22824 MEMB 119 POPC O22 OBL -0.630000 15.9994 0 + 22825 MEMB 119 POPC C22 CTL2 -0.220000 12.0110 0 + 22826 MEMB 119 POPC H2R HAL2 0.900000E-01 1.00800 0 + 22827 MEMB 119 POPC H2S HAL2 0.900000E-01 1.00800 0 + 22828 MEMB 119 POPC C3 CTL2 0.800000E-01 12.0110 0 + 22829 MEMB 119 POPC HX HAL2 0.900000E-01 1.00800 0 + 22830 MEMB 119 POPC HY HAL2 0.900000E-01 1.00800 0 + 22831 MEMB 119 POPC O31 OSL -0.490000 15.9994 0 + 22832 MEMB 119 POPC C31 CL 0.900000 12.0110 0 + 22833 MEMB 119 POPC O32 OBL -0.630000 15.9994 0 + 22834 MEMB 119 POPC C32 CTL2 -0.220000 12.0110 0 + 22835 MEMB 119 POPC H2X HAL2 0.900000E-01 1.00800 0 + 22836 MEMB 119 POPC H2Y HAL2 0.900000E-01 1.00800 0 + 22837 MEMB 119 POPC C23 CTL2 -0.180000 12.0110 0 + 22838 MEMB 119 POPC H3R HAL2 0.900000E-01 1.00800 0 + 22839 MEMB 119 POPC H3S HAL2 0.900000E-01 1.00800 0 + 22840 MEMB 119 POPC C24 CTL2 -0.180000 12.0110 0 + 22841 MEMB 119 POPC H4R HAL2 0.900000E-01 1.00800 0 + 22842 MEMB 119 POPC H4S HAL2 0.900000E-01 1.00800 0 + 22843 MEMB 119 POPC C25 CTL2 -0.180000 12.0110 0 + 22844 MEMB 119 POPC H5R HAL2 0.900000E-01 1.00800 0 + 22845 MEMB 119 POPC H5S HAL2 0.900000E-01 1.00800 0 + 22846 MEMB 119 POPC C26 CTL2 -0.180000 12.0110 0 + 22847 MEMB 119 POPC H6R HAL2 0.900000E-01 1.00800 0 + 22848 MEMB 119 POPC H6S HAL2 0.900000E-01 1.00800 0 + 22849 MEMB 119 POPC C27 CTL2 -0.180000 12.0110 0 + 22850 MEMB 119 POPC H7R HAL2 0.900000E-01 1.00800 0 + 22851 MEMB 119 POPC H7S HAL2 0.900000E-01 1.00800 0 + 22852 MEMB 119 POPC C28 CTL2 -0.180000 12.0110 0 + 22853 MEMB 119 POPC H8R HAL2 0.900000E-01 1.00800 0 + 22854 MEMB 119 POPC H8S HAL2 0.900000E-01 1.00800 0 + 22855 MEMB 119 POPC C29 CEL1 -0.150000 12.0110 0 + 22856 MEMB 119 POPC H91 HEL1 0.150000 1.00800 0 + 22857 MEMB 119 POPC C210 CEL1 -0.150000 12.0110 0 + 22858 MEMB 119 POPC H101 HEL1 0.150000 1.00800 0 + 22859 MEMB 119 POPC C211 CTL2 -0.180000 12.0110 0 + 22860 MEMB 119 POPC H11R HAL2 0.900000E-01 1.00800 0 + 22861 MEMB 119 POPC H11S HAL2 0.900000E-01 1.00800 0 + 22862 MEMB 119 POPC C212 CTL2 -0.180000 12.0110 0 + 22863 MEMB 119 POPC H12R HAL2 0.900000E-01 1.00800 0 + 22864 MEMB 119 POPC H12S HAL2 0.900000E-01 1.00800 0 + 22865 MEMB 119 POPC C213 CTL2 -0.180000 12.0110 0 + 22866 MEMB 119 POPC H13R HAL2 0.900000E-01 1.00800 0 + 22867 MEMB 119 POPC H13S HAL2 0.900000E-01 1.00800 0 + 22868 MEMB 119 POPC C214 CTL2 -0.180000 12.0110 0 + 22869 MEMB 119 POPC H14R HAL2 0.900000E-01 1.00800 0 + 22870 MEMB 119 POPC H14S HAL2 0.900000E-01 1.00800 0 + 22871 MEMB 119 POPC C215 CTL2 -0.180000 12.0110 0 + 22872 MEMB 119 POPC H15R HAL2 0.900000E-01 1.00800 0 + 22873 MEMB 119 POPC H15S HAL2 0.900000E-01 1.00800 0 + 22874 MEMB 119 POPC C216 CTL2 -0.180000 12.0110 0 + 22875 MEMB 119 POPC H16R HAL2 0.900000E-01 1.00800 0 + 22876 MEMB 119 POPC H16S HAL2 0.900000E-01 1.00800 0 + 22877 MEMB 119 POPC C217 CTL2 -0.180000 12.0110 0 + 22878 MEMB 119 POPC H17R HAL2 0.900000E-01 1.00800 0 + 22879 MEMB 119 POPC H17S HAL2 0.900000E-01 1.00800 0 + 22880 MEMB 119 POPC C218 CTL3 -0.270000 12.0110 0 + 22881 MEMB 119 POPC H18R HAL3 0.900000E-01 1.00800 0 + 22882 MEMB 119 POPC H18S HAL3 0.900000E-01 1.00800 0 + 22883 MEMB 119 POPC H18T HAL3 0.900000E-01 1.00800 0 + 22884 MEMB 119 POPC C33 CTL2 -0.180000 12.0110 0 + 22885 MEMB 119 POPC H3X HAL2 0.900000E-01 1.00800 0 + 22886 MEMB 119 POPC H3Y HAL2 0.900000E-01 1.00800 0 + 22887 MEMB 119 POPC C34 CTL2 -0.180000 12.0110 0 + 22888 MEMB 119 POPC H4X HAL2 0.900000E-01 1.00800 0 + 22889 MEMB 119 POPC H4Y HAL2 0.900000E-01 1.00800 0 + 22890 MEMB 119 POPC C35 CTL2 -0.180000 12.0110 0 + 22891 MEMB 119 POPC H5X HAL2 0.900000E-01 1.00800 0 + 22892 MEMB 119 POPC H5Y HAL2 0.900000E-01 1.00800 0 + 22893 MEMB 119 POPC C36 CTL2 -0.180000 12.0110 0 + 22894 MEMB 119 POPC H6X HAL2 0.900000E-01 1.00800 0 + 22895 MEMB 119 POPC H6Y HAL2 0.900000E-01 1.00800 0 + 22896 MEMB 119 POPC C37 CTL2 -0.180000 12.0110 0 + 22897 MEMB 119 POPC H7X HAL2 0.900000E-01 1.00800 0 + 22898 MEMB 119 POPC H7Y HAL2 0.900000E-01 1.00800 0 + 22899 MEMB 119 POPC C38 CTL2 -0.180000 12.0110 0 + 22900 MEMB 119 POPC H8X HAL2 0.900000E-01 1.00800 0 + 22901 MEMB 119 POPC H8Y HAL2 0.900000E-01 1.00800 0 + 22902 MEMB 119 POPC C39 CTL2 -0.180000 12.0110 0 + 22903 MEMB 119 POPC H9X HAL2 0.900000E-01 1.00800 0 + 22904 MEMB 119 POPC H9Y HAL2 0.900000E-01 1.00800 0 + 22905 MEMB 119 POPC C310 CTL2 -0.180000 12.0110 0 + 22906 MEMB 119 POPC H10X HAL2 0.900000E-01 1.00800 0 + 22907 MEMB 119 POPC H10Y HAL2 0.900000E-01 1.00800 0 + 22908 MEMB 119 POPC C311 CTL2 -0.180000 12.0110 0 + 22909 MEMB 119 POPC H11X HAL2 0.900000E-01 1.00800 0 + 22910 MEMB 119 POPC H11Y HAL2 0.900000E-01 1.00800 0 + 22911 MEMB 119 POPC C312 CTL2 -0.180000 12.0110 0 + 22912 MEMB 119 POPC H12X HAL2 0.900000E-01 1.00800 0 + 22913 MEMB 119 POPC H12Y HAL2 0.900000E-01 1.00800 0 + 22914 MEMB 119 POPC C313 CTL2 -0.180000 12.0110 0 + 22915 MEMB 119 POPC H13X HAL2 0.900000E-01 1.00800 0 + 22916 MEMB 119 POPC H13Y HAL2 0.900000E-01 1.00800 0 + 22917 MEMB 119 POPC C314 CTL2 -0.180000 12.0110 0 + 22918 MEMB 119 POPC H14X HAL2 0.900000E-01 1.00800 0 + 22919 MEMB 119 POPC H14Y HAL2 0.900000E-01 1.00800 0 + 22920 MEMB 119 POPC C315 CTL2 -0.180000 12.0110 0 + 22921 MEMB 119 POPC H15X HAL2 0.900000E-01 1.00800 0 + 22922 MEMB 119 POPC H15Y HAL2 0.900000E-01 1.00800 0 + 22923 MEMB 119 POPC C316 CTL3 -0.270000 12.0110 0 + 22924 MEMB 119 POPC H16X HAL3 0.900000E-01 1.00800 0 + 22925 MEMB 119 POPC H16Y HAL3 0.900000E-01 1.00800 0 + 22926 MEMB 119 POPC H16Z HAL3 0.900000E-01 1.00800 0 + 22927 MEMB 120 POPC N NTL -0.600000 14.0070 0 + 22928 MEMB 120 POPC C12 CTL2 -0.100000 12.0110 0 + 22929 MEMB 120 POPC H12A HL 0.250000 1.00800 0 + 22930 MEMB 120 POPC H12B HL 0.250000 1.00800 0 + 22931 MEMB 120 POPC C13 CTL5 -0.350000 12.0110 0 + 22932 MEMB 120 POPC H13A HL 0.250000 1.00800 0 + 22933 MEMB 120 POPC H13B HL 0.250000 1.00800 0 + 22934 MEMB 120 POPC H13C HL 0.250000 1.00800 0 + 22935 MEMB 120 POPC C14 CTL5 -0.350000 12.0110 0 + 22936 MEMB 120 POPC H14A HL 0.250000 1.00800 0 + 22937 MEMB 120 POPC H14B HL 0.250000 1.00800 0 + 22938 MEMB 120 POPC H14C HL 0.250000 1.00800 0 + 22939 MEMB 120 POPC C15 CTL5 -0.350000 12.0110 0 + 22940 MEMB 120 POPC H15A HL 0.250000 1.00800 0 + 22941 MEMB 120 POPC H15B HL 0.250000 1.00800 0 + 22942 MEMB 120 POPC H15C HL 0.250000 1.00800 0 + 22943 MEMB 120 POPC C11 CTL2 -0.800000E-01 12.0110 0 + 22944 MEMB 120 POPC H11A HAL2 0.900000E-01 1.00800 0 + 22945 MEMB 120 POPC H11B HAL2 0.900000E-01 1.00800 0 + 22946 MEMB 120 POPC P PL 1.50000 30.9740 0 + 22947 MEMB 120 POPC O13 O2L -0.780000 15.9994 0 + 22948 MEMB 120 POPC O14 O2L -0.780000 15.9994 0 + 22949 MEMB 120 POPC O12 OSLP -0.570000 15.9994 0 + 22950 MEMB 120 POPC O11 OSLP -0.570000 15.9994 0 + 22951 MEMB 120 POPC C1 CTL2 -0.800000E-01 12.0110 0 + 22952 MEMB 120 POPC HA HAL2 0.900000E-01 1.00800 0 + 22953 MEMB 120 POPC HB HAL2 0.900000E-01 1.00800 0 + 22954 MEMB 120 POPC C2 CTL1 0.170000 12.0110 0 + 22955 MEMB 120 POPC HS HAL1 0.900000E-01 1.00800 0 + 22956 MEMB 120 POPC O21 OSL -0.490000 15.9994 0 + 22957 MEMB 120 POPC C21 CL 0.900000 12.0110 0 + 22958 MEMB 120 POPC O22 OBL -0.630000 15.9994 0 + 22959 MEMB 120 POPC C22 CTL2 -0.220000 12.0110 0 + 22960 MEMB 120 POPC H2R HAL2 0.900000E-01 1.00800 0 + 22961 MEMB 120 POPC H2S HAL2 0.900000E-01 1.00800 0 + 22962 MEMB 120 POPC C3 CTL2 0.800000E-01 12.0110 0 + 22963 MEMB 120 POPC HX HAL2 0.900000E-01 1.00800 0 + 22964 MEMB 120 POPC HY HAL2 0.900000E-01 1.00800 0 + 22965 MEMB 120 POPC O31 OSL -0.490000 15.9994 0 + 22966 MEMB 120 POPC C31 CL 0.900000 12.0110 0 + 22967 MEMB 120 POPC O32 OBL -0.630000 15.9994 0 + 22968 MEMB 120 POPC C32 CTL2 -0.220000 12.0110 0 + 22969 MEMB 120 POPC H2X HAL2 0.900000E-01 1.00800 0 + 22970 MEMB 120 POPC H2Y HAL2 0.900000E-01 1.00800 0 + 22971 MEMB 120 POPC C23 CTL2 -0.180000 12.0110 0 + 22972 MEMB 120 POPC H3R HAL2 0.900000E-01 1.00800 0 + 22973 MEMB 120 POPC H3S HAL2 0.900000E-01 1.00800 0 + 22974 MEMB 120 POPC C24 CTL2 -0.180000 12.0110 0 + 22975 MEMB 120 POPC H4R HAL2 0.900000E-01 1.00800 0 + 22976 MEMB 120 POPC H4S HAL2 0.900000E-01 1.00800 0 + 22977 MEMB 120 POPC C25 CTL2 -0.180000 12.0110 0 + 22978 MEMB 120 POPC H5R HAL2 0.900000E-01 1.00800 0 + 22979 MEMB 120 POPC H5S HAL2 0.900000E-01 1.00800 0 + 22980 MEMB 120 POPC C26 CTL2 -0.180000 12.0110 0 + 22981 MEMB 120 POPC H6R HAL2 0.900000E-01 1.00800 0 + 22982 MEMB 120 POPC H6S HAL2 0.900000E-01 1.00800 0 + 22983 MEMB 120 POPC C27 CTL2 -0.180000 12.0110 0 + 22984 MEMB 120 POPC H7R HAL2 0.900000E-01 1.00800 0 + 22985 MEMB 120 POPC H7S HAL2 0.900000E-01 1.00800 0 + 22986 MEMB 120 POPC C28 CTL2 -0.180000 12.0110 0 + 22987 MEMB 120 POPC H8R HAL2 0.900000E-01 1.00800 0 + 22988 MEMB 120 POPC H8S HAL2 0.900000E-01 1.00800 0 + 22989 MEMB 120 POPC C29 CEL1 -0.150000 12.0110 0 + 22990 MEMB 120 POPC H91 HEL1 0.150000 1.00800 0 + 22991 MEMB 120 POPC C210 CEL1 -0.150000 12.0110 0 + 22992 MEMB 120 POPC H101 HEL1 0.150000 1.00800 0 + 22993 MEMB 120 POPC C211 CTL2 -0.180000 12.0110 0 + 22994 MEMB 120 POPC H11R HAL2 0.900000E-01 1.00800 0 + 22995 MEMB 120 POPC H11S HAL2 0.900000E-01 1.00800 0 + 22996 MEMB 120 POPC C212 CTL2 -0.180000 12.0110 0 + 22997 MEMB 120 POPC H12R HAL2 0.900000E-01 1.00800 0 + 22998 MEMB 120 POPC H12S HAL2 0.900000E-01 1.00800 0 + 22999 MEMB 120 POPC C213 CTL2 -0.180000 12.0110 0 + 23000 MEMB 120 POPC H13R HAL2 0.900000E-01 1.00800 0 + 23001 MEMB 120 POPC H13S HAL2 0.900000E-01 1.00800 0 + 23002 MEMB 120 POPC C214 CTL2 -0.180000 12.0110 0 + 23003 MEMB 120 POPC H14R HAL2 0.900000E-01 1.00800 0 + 23004 MEMB 120 POPC H14S HAL2 0.900000E-01 1.00800 0 + 23005 MEMB 120 POPC C215 CTL2 -0.180000 12.0110 0 + 23006 MEMB 120 POPC H15R HAL2 0.900000E-01 1.00800 0 + 23007 MEMB 120 POPC H15S HAL2 0.900000E-01 1.00800 0 + 23008 MEMB 120 POPC C216 CTL2 -0.180000 12.0110 0 + 23009 MEMB 120 POPC H16R HAL2 0.900000E-01 1.00800 0 + 23010 MEMB 120 POPC H16S HAL2 0.900000E-01 1.00800 0 + 23011 MEMB 120 POPC C217 CTL2 -0.180000 12.0110 0 + 23012 MEMB 120 POPC H17R HAL2 0.900000E-01 1.00800 0 + 23013 MEMB 120 POPC H17S HAL2 0.900000E-01 1.00800 0 + 23014 MEMB 120 POPC C218 CTL3 -0.270000 12.0110 0 + 23015 MEMB 120 POPC H18R HAL3 0.900000E-01 1.00800 0 + 23016 MEMB 120 POPC H18S HAL3 0.900000E-01 1.00800 0 + 23017 MEMB 120 POPC H18T HAL3 0.900000E-01 1.00800 0 + 23018 MEMB 120 POPC C33 CTL2 -0.180000 12.0110 0 + 23019 MEMB 120 POPC H3X HAL2 0.900000E-01 1.00800 0 + 23020 MEMB 120 POPC H3Y HAL2 0.900000E-01 1.00800 0 + 23021 MEMB 120 POPC C34 CTL2 -0.180000 12.0110 0 + 23022 MEMB 120 POPC H4X HAL2 0.900000E-01 1.00800 0 + 23023 MEMB 120 POPC H4Y HAL2 0.900000E-01 1.00800 0 + 23024 MEMB 120 POPC C35 CTL2 -0.180000 12.0110 0 + 23025 MEMB 120 POPC H5X HAL2 0.900000E-01 1.00800 0 + 23026 MEMB 120 POPC H5Y HAL2 0.900000E-01 1.00800 0 + 23027 MEMB 120 POPC C36 CTL2 -0.180000 12.0110 0 + 23028 MEMB 120 POPC H6X HAL2 0.900000E-01 1.00800 0 + 23029 MEMB 120 POPC H6Y HAL2 0.900000E-01 1.00800 0 + 23030 MEMB 120 POPC C37 CTL2 -0.180000 12.0110 0 + 23031 MEMB 120 POPC H7X HAL2 0.900000E-01 1.00800 0 + 23032 MEMB 120 POPC H7Y HAL2 0.900000E-01 1.00800 0 + 23033 MEMB 120 POPC C38 CTL2 -0.180000 12.0110 0 + 23034 MEMB 120 POPC H8X HAL2 0.900000E-01 1.00800 0 + 23035 MEMB 120 POPC H8Y HAL2 0.900000E-01 1.00800 0 + 23036 MEMB 120 POPC C39 CTL2 -0.180000 12.0110 0 + 23037 MEMB 120 POPC H9X HAL2 0.900000E-01 1.00800 0 + 23038 MEMB 120 POPC H9Y HAL2 0.900000E-01 1.00800 0 + 23039 MEMB 120 POPC C310 CTL2 -0.180000 12.0110 0 + 23040 MEMB 120 POPC H10X HAL2 0.900000E-01 1.00800 0 + 23041 MEMB 120 POPC H10Y HAL2 0.900000E-01 1.00800 0 + 23042 MEMB 120 POPC C311 CTL2 -0.180000 12.0110 0 + 23043 MEMB 120 POPC H11X HAL2 0.900000E-01 1.00800 0 + 23044 MEMB 120 POPC H11Y HAL2 0.900000E-01 1.00800 0 + 23045 MEMB 120 POPC C312 CTL2 -0.180000 12.0110 0 + 23046 MEMB 120 POPC H12X HAL2 0.900000E-01 1.00800 0 + 23047 MEMB 120 POPC H12Y HAL2 0.900000E-01 1.00800 0 + 23048 MEMB 120 POPC C313 CTL2 -0.180000 12.0110 0 + 23049 MEMB 120 POPC H13X HAL2 0.900000E-01 1.00800 0 + 23050 MEMB 120 POPC H13Y HAL2 0.900000E-01 1.00800 0 + 23051 MEMB 120 POPC C314 CTL2 -0.180000 12.0110 0 + 23052 MEMB 120 POPC H14X HAL2 0.900000E-01 1.00800 0 + 23053 MEMB 120 POPC H14Y HAL2 0.900000E-01 1.00800 0 + 23054 MEMB 120 POPC C315 CTL2 -0.180000 12.0110 0 + 23055 MEMB 120 POPC H15X HAL2 0.900000E-01 1.00800 0 + 23056 MEMB 120 POPC H15Y HAL2 0.900000E-01 1.00800 0 + 23057 MEMB 120 POPC C316 CTL3 -0.270000 12.0110 0 + 23058 MEMB 120 POPC H16X HAL3 0.900000E-01 1.00800 0 + 23059 MEMB 120 POPC H16Y HAL3 0.900000E-01 1.00800 0 + 23060 MEMB 120 POPC H16Z HAL3 0.900000E-01 1.00800 0 + 23061 MEMB 121 POPC N NTL -0.600000 14.0070 0 + 23062 MEMB 121 POPC C12 CTL2 -0.100000 12.0110 0 + 23063 MEMB 121 POPC H12A HL 0.250000 1.00800 0 + 23064 MEMB 121 POPC H12B HL 0.250000 1.00800 0 + 23065 MEMB 121 POPC C13 CTL5 -0.350000 12.0110 0 + 23066 MEMB 121 POPC H13A HL 0.250000 1.00800 0 + 23067 MEMB 121 POPC H13B HL 0.250000 1.00800 0 + 23068 MEMB 121 POPC H13C HL 0.250000 1.00800 0 + 23069 MEMB 121 POPC C14 CTL5 -0.350000 12.0110 0 + 23070 MEMB 121 POPC H14A HL 0.250000 1.00800 0 + 23071 MEMB 121 POPC H14B HL 0.250000 1.00800 0 + 23072 MEMB 121 POPC H14C HL 0.250000 1.00800 0 + 23073 MEMB 121 POPC C15 CTL5 -0.350000 12.0110 0 + 23074 MEMB 121 POPC H15A HL 0.250000 1.00800 0 + 23075 MEMB 121 POPC H15B HL 0.250000 1.00800 0 + 23076 MEMB 121 POPC H15C HL 0.250000 1.00800 0 + 23077 MEMB 121 POPC C11 CTL2 -0.800000E-01 12.0110 0 + 23078 MEMB 121 POPC H11A HAL2 0.900000E-01 1.00800 0 + 23079 MEMB 121 POPC H11B HAL2 0.900000E-01 1.00800 0 + 23080 MEMB 121 POPC P PL 1.50000 30.9740 0 + 23081 MEMB 121 POPC O13 O2L -0.780000 15.9994 0 + 23082 MEMB 121 POPC O14 O2L -0.780000 15.9994 0 + 23083 MEMB 121 POPC O12 OSLP -0.570000 15.9994 0 + 23084 MEMB 121 POPC O11 OSLP -0.570000 15.9994 0 + 23085 MEMB 121 POPC C1 CTL2 -0.800000E-01 12.0110 0 + 23086 MEMB 121 POPC HA HAL2 0.900000E-01 1.00800 0 + 23087 MEMB 121 POPC HB HAL2 0.900000E-01 1.00800 0 + 23088 MEMB 121 POPC C2 CTL1 0.170000 12.0110 0 + 23089 MEMB 121 POPC HS HAL1 0.900000E-01 1.00800 0 + 23090 MEMB 121 POPC O21 OSL -0.490000 15.9994 0 + 23091 MEMB 121 POPC C21 CL 0.900000 12.0110 0 + 23092 MEMB 121 POPC O22 OBL -0.630000 15.9994 0 + 23093 MEMB 121 POPC C22 CTL2 -0.220000 12.0110 0 + 23094 MEMB 121 POPC H2R HAL2 0.900000E-01 1.00800 0 + 23095 MEMB 121 POPC H2S HAL2 0.900000E-01 1.00800 0 + 23096 MEMB 121 POPC C3 CTL2 0.800000E-01 12.0110 0 + 23097 MEMB 121 POPC HX HAL2 0.900000E-01 1.00800 0 + 23098 MEMB 121 POPC HY HAL2 0.900000E-01 1.00800 0 + 23099 MEMB 121 POPC O31 OSL -0.490000 15.9994 0 + 23100 MEMB 121 POPC C31 CL 0.900000 12.0110 0 + 23101 MEMB 121 POPC O32 OBL -0.630000 15.9994 0 + 23102 MEMB 121 POPC C32 CTL2 -0.220000 12.0110 0 + 23103 MEMB 121 POPC H2X HAL2 0.900000E-01 1.00800 0 + 23104 MEMB 121 POPC H2Y HAL2 0.900000E-01 1.00800 0 + 23105 MEMB 121 POPC C23 CTL2 -0.180000 12.0110 0 + 23106 MEMB 121 POPC H3R HAL2 0.900000E-01 1.00800 0 + 23107 MEMB 121 POPC H3S HAL2 0.900000E-01 1.00800 0 + 23108 MEMB 121 POPC C24 CTL2 -0.180000 12.0110 0 + 23109 MEMB 121 POPC H4R HAL2 0.900000E-01 1.00800 0 + 23110 MEMB 121 POPC H4S HAL2 0.900000E-01 1.00800 0 + 23111 MEMB 121 POPC C25 CTL2 -0.180000 12.0110 0 + 23112 MEMB 121 POPC H5R HAL2 0.900000E-01 1.00800 0 + 23113 MEMB 121 POPC H5S HAL2 0.900000E-01 1.00800 0 + 23114 MEMB 121 POPC C26 CTL2 -0.180000 12.0110 0 + 23115 MEMB 121 POPC H6R HAL2 0.900000E-01 1.00800 0 + 23116 MEMB 121 POPC H6S HAL2 0.900000E-01 1.00800 0 + 23117 MEMB 121 POPC C27 CTL2 -0.180000 12.0110 0 + 23118 MEMB 121 POPC H7R HAL2 0.900000E-01 1.00800 0 + 23119 MEMB 121 POPC H7S HAL2 0.900000E-01 1.00800 0 + 23120 MEMB 121 POPC C28 CTL2 -0.180000 12.0110 0 + 23121 MEMB 121 POPC H8R HAL2 0.900000E-01 1.00800 0 + 23122 MEMB 121 POPC H8S HAL2 0.900000E-01 1.00800 0 + 23123 MEMB 121 POPC C29 CEL1 -0.150000 12.0110 0 + 23124 MEMB 121 POPC H91 HEL1 0.150000 1.00800 0 + 23125 MEMB 121 POPC C210 CEL1 -0.150000 12.0110 0 + 23126 MEMB 121 POPC H101 HEL1 0.150000 1.00800 0 + 23127 MEMB 121 POPC C211 CTL2 -0.180000 12.0110 0 + 23128 MEMB 121 POPC H11R HAL2 0.900000E-01 1.00800 0 + 23129 MEMB 121 POPC H11S HAL2 0.900000E-01 1.00800 0 + 23130 MEMB 121 POPC C212 CTL2 -0.180000 12.0110 0 + 23131 MEMB 121 POPC H12R HAL2 0.900000E-01 1.00800 0 + 23132 MEMB 121 POPC H12S HAL2 0.900000E-01 1.00800 0 + 23133 MEMB 121 POPC C213 CTL2 -0.180000 12.0110 0 + 23134 MEMB 121 POPC H13R HAL2 0.900000E-01 1.00800 0 + 23135 MEMB 121 POPC H13S HAL2 0.900000E-01 1.00800 0 + 23136 MEMB 121 POPC C214 CTL2 -0.180000 12.0110 0 + 23137 MEMB 121 POPC H14R HAL2 0.900000E-01 1.00800 0 + 23138 MEMB 121 POPC H14S HAL2 0.900000E-01 1.00800 0 + 23139 MEMB 121 POPC C215 CTL2 -0.180000 12.0110 0 + 23140 MEMB 121 POPC H15R HAL2 0.900000E-01 1.00800 0 + 23141 MEMB 121 POPC H15S HAL2 0.900000E-01 1.00800 0 + 23142 MEMB 121 POPC C216 CTL2 -0.180000 12.0110 0 + 23143 MEMB 121 POPC H16R HAL2 0.900000E-01 1.00800 0 + 23144 MEMB 121 POPC H16S HAL2 0.900000E-01 1.00800 0 + 23145 MEMB 121 POPC C217 CTL2 -0.180000 12.0110 0 + 23146 MEMB 121 POPC H17R HAL2 0.900000E-01 1.00800 0 + 23147 MEMB 121 POPC H17S HAL2 0.900000E-01 1.00800 0 + 23148 MEMB 121 POPC C218 CTL3 -0.270000 12.0110 0 + 23149 MEMB 121 POPC H18R HAL3 0.900000E-01 1.00800 0 + 23150 MEMB 121 POPC H18S HAL3 0.900000E-01 1.00800 0 + 23151 MEMB 121 POPC H18T HAL3 0.900000E-01 1.00800 0 + 23152 MEMB 121 POPC C33 CTL2 -0.180000 12.0110 0 + 23153 MEMB 121 POPC H3X HAL2 0.900000E-01 1.00800 0 + 23154 MEMB 121 POPC H3Y HAL2 0.900000E-01 1.00800 0 + 23155 MEMB 121 POPC C34 CTL2 -0.180000 12.0110 0 + 23156 MEMB 121 POPC H4X HAL2 0.900000E-01 1.00800 0 + 23157 MEMB 121 POPC H4Y HAL2 0.900000E-01 1.00800 0 + 23158 MEMB 121 POPC C35 CTL2 -0.180000 12.0110 0 + 23159 MEMB 121 POPC H5X HAL2 0.900000E-01 1.00800 0 + 23160 MEMB 121 POPC H5Y HAL2 0.900000E-01 1.00800 0 + 23161 MEMB 121 POPC C36 CTL2 -0.180000 12.0110 0 + 23162 MEMB 121 POPC H6X HAL2 0.900000E-01 1.00800 0 + 23163 MEMB 121 POPC H6Y HAL2 0.900000E-01 1.00800 0 + 23164 MEMB 121 POPC C37 CTL2 -0.180000 12.0110 0 + 23165 MEMB 121 POPC H7X HAL2 0.900000E-01 1.00800 0 + 23166 MEMB 121 POPC H7Y HAL2 0.900000E-01 1.00800 0 + 23167 MEMB 121 POPC C38 CTL2 -0.180000 12.0110 0 + 23168 MEMB 121 POPC H8X HAL2 0.900000E-01 1.00800 0 + 23169 MEMB 121 POPC H8Y HAL2 0.900000E-01 1.00800 0 + 23170 MEMB 121 POPC C39 CTL2 -0.180000 12.0110 0 + 23171 MEMB 121 POPC H9X HAL2 0.900000E-01 1.00800 0 + 23172 MEMB 121 POPC H9Y HAL2 0.900000E-01 1.00800 0 + 23173 MEMB 121 POPC C310 CTL2 -0.180000 12.0110 0 + 23174 MEMB 121 POPC H10X HAL2 0.900000E-01 1.00800 0 + 23175 MEMB 121 POPC H10Y HAL2 0.900000E-01 1.00800 0 + 23176 MEMB 121 POPC C311 CTL2 -0.180000 12.0110 0 + 23177 MEMB 121 POPC H11X HAL2 0.900000E-01 1.00800 0 + 23178 MEMB 121 POPC H11Y HAL2 0.900000E-01 1.00800 0 + 23179 MEMB 121 POPC C312 CTL2 -0.180000 12.0110 0 + 23180 MEMB 121 POPC H12X HAL2 0.900000E-01 1.00800 0 + 23181 MEMB 121 POPC H12Y HAL2 0.900000E-01 1.00800 0 + 23182 MEMB 121 POPC C313 CTL2 -0.180000 12.0110 0 + 23183 MEMB 121 POPC H13X HAL2 0.900000E-01 1.00800 0 + 23184 MEMB 121 POPC H13Y HAL2 0.900000E-01 1.00800 0 + 23185 MEMB 121 POPC C314 CTL2 -0.180000 12.0110 0 + 23186 MEMB 121 POPC H14X HAL2 0.900000E-01 1.00800 0 + 23187 MEMB 121 POPC H14Y HAL2 0.900000E-01 1.00800 0 + 23188 MEMB 121 POPC C315 CTL2 -0.180000 12.0110 0 + 23189 MEMB 121 POPC H15X HAL2 0.900000E-01 1.00800 0 + 23190 MEMB 121 POPC H15Y HAL2 0.900000E-01 1.00800 0 + 23191 MEMB 121 POPC C316 CTL3 -0.270000 12.0110 0 + 23192 MEMB 121 POPC H16X HAL3 0.900000E-01 1.00800 0 + 23193 MEMB 121 POPC H16Y HAL3 0.900000E-01 1.00800 0 + 23194 MEMB 121 POPC H16Z HAL3 0.900000E-01 1.00800 0 + 23195 MEMB 122 POPC N NTL -0.600000 14.0070 0 + 23196 MEMB 122 POPC C12 CTL2 -0.100000 12.0110 0 + 23197 MEMB 122 POPC H12A HL 0.250000 1.00800 0 + 23198 MEMB 122 POPC H12B HL 0.250000 1.00800 0 + 23199 MEMB 122 POPC C13 CTL5 -0.350000 12.0110 0 + 23200 MEMB 122 POPC H13A HL 0.250000 1.00800 0 + 23201 MEMB 122 POPC H13B HL 0.250000 1.00800 0 + 23202 MEMB 122 POPC H13C HL 0.250000 1.00800 0 + 23203 MEMB 122 POPC C14 CTL5 -0.350000 12.0110 0 + 23204 MEMB 122 POPC H14A HL 0.250000 1.00800 0 + 23205 MEMB 122 POPC H14B HL 0.250000 1.00800 0 + 23206 MEMB 122 POPC H14C HL 0.250000 1.00800 0 + 23207 MEMB 122 POPC C15 CTL5 -0.350000 12.0110 0 + 23208 MEMB 122 POPC H15A HL 0.250000 1.00800 0 + 23209 MEMB 122 POPC H15B HL 0.250000 1.00800 0 + 23210 MEMB 122 POPC H15C HL 0.250000 1.00800 0 + 23211 MEMB 122 POPC C11 CTL2 -0.800000E-01 12.0110 0 + 23212 MEMB 122 POPC H11A HAL2 0.900000E-01 1.00800 0 + 23213 MEMB 122 POPC H11B HAL2 0.900000E-01 1.00800 0 + 23214 MEMB 122 POPC P PL 1.50000 30.9740 0 + 23215 MEMB 122 POPC O13 O2L -0.780000 15.9994 0 + 23216 MEMB 122 POPC O14 O2L -0.780000 15.9994 0 + 23217 MEMB 122 POPC O12 OSLP -0.570000 15.9994 0 + 23218 MEMB 122 POPC O11 OSLP -0.570000 15.9994 0 + 23219 MEMB 122 POPC C1 CTL2 -0.800000E-01 12.0110 0 + 23220 MEMB 122 POPC HA HAL2 0.900000E-01 1.00800 0 + 23221 MEMB 122 POPC HB HAL2 0.900000E-01 1.00800 0 + 23222 MEMB 122 POPC C2 CTL1 0.170000 12.0110 0 + 23223 MEMB 122 POPC HS HAL1 0.900000E-01 1.00800 0 + 23224 MEMB 122 POPC O21 OSL -0.490000 15.9994 0 + 23225 MEMB 122 POPC C21 CL 0.900000 12.0110 0 + 23226 MEMB 122 POPC O22 OBL -0.630000 15.9994 0 + 23227 MEMB 122 POPC C22 CTL2 -0.220000 12.0110 0 + 23228 MEMB 122 POPC H2R HAL2 0.900000E-01 1.00800 0 + 23229 MEMB 122 POPC H2S HAL2 0.900000E-01 1.00800 0 + 23230 MEMB 122 POPC C3 CTL2 0.800000E-01 12.0110 0 + 23231 MEMB 122 POPC HX HAL2 0.900000E-01 1.00800 0 + 23232 MEMB 122 POPC HY HAL2 0.900000E-01 1.00800 0 + 23233 MEMB 122 POPC O31 OSL -0.490000 15.9994 0 + 23234 MEMB 122 POPC C31 CL 0.900000 12.0110 0 + 23235 MEMB 122 POPC O32 OBL -0.630000 15.9994 0 + 23236 MEMB 122 POPC C32 CTL2 -0.220000 12.0110 0 + 23237 MEMB 122 POPC H2X HAL2 0.900000E-01 1.00800 0 + 23238 MEMB 122 POPC H2Y HAL2 0.900000E-01 1.00800 0 + 23239 MEMB 122 POPC C23 CTL2 -0.180000 12.0110 0 + 23240 MEMB 122 POPC H3R HAL2 0.900000E-01 1.00800 0 + 23241 MEMB 122 POPC H3S HAL2 0.900000E-01 1.00800 0 + 23242 MEMB 122 POPC C24 CTL2 -0.180000 12.0110 0 + 23243 MEMB 122 POPC H4R HAL2 0.900000E-01 1.00800 0 + 23244 MEMB 122 POPC H4S HAL2 0.900000E-01 1.00800 0 + 23245 MEMB 122 POPC C25 CTL2 -0.180000 12.0110 0 + 23246 MEMB 122 POPC H5R HAL2 0.900000E-01 1.00800 0 + 23247 MEMB 122 POPC H5S HAL2 0.900000E-01 1.00800 0 + 23248 MEMB 122 POPC C26 CTL2 -0.180000 12.0110 0 + 23249 MEMB 122 POPC H6R HAL2 0.900000E-01 1.00800 0 + 23250 MEMB 122 POPC H6S HAL2 0.900000E-01 1.00800 0 + 23251 MEMB 122 POPC C27 CTL2 -0.180000 12.0110 0 + 23252 MEMB 122 POPC H7R HAL2 0.900000E-01 1.00800 0 + 23253 MEMB 122 POPC H7S HAL2 0.900000E-01 1.00800 0 + 23254 MEMB 122 POPC C28 CTL2 -0.180000 12.0110 0 + 23255 MEMB 122 POPC H8R HAL2 0.900000E-01 1.00800 0 + 23256 MEMB 122 POPC H8S HAL2 0.900000E-01 1.00800 0 + 23257 MEMB 122 POPC C29 CEL1 -0.150000 12.0110 0 + 23258 MEMB 122 POPC H91 HEL1 0.150000 1.00800 0 + 23259 MEMB 122 POPC C210 CEL1 -0.150000 12.0110 0 + 23260 MEMB 122 POPC H101 HEL1 0.150000 1.00800 0 + 23261 MEMB 122 POPC C211 CTL2 -0.180000 12.0110 0 + 23262 MEMB 122 POPC H11R HAL2 0.900000E-01 1.00800 0 + 23263 MEMB 122 POPC H11S HAL2 0.900000E-01 1.00800 0 + 23264 MEMB 122 POPC C212 CTL2 -0.180000 12.0110 0 + 23265 MEMB 122 POPC H12R HAL2 0.900000E-01 1.00800 0 + 23266 MEMB 122 POPC H12S HAL2 0.900000E-01 1.00800 0 + 23267 MEMB 122 POPC C213 CTL2 -0.180000 12.0110 0 + 23268 MEMB 122 POPC H13R HAL2 0.900000E-01 1.00800 0 + 23269 MEMB 122 POPC H13S HAL2 0.900000E-01 1.00800 0 + 23270 MEMB 122 POPC C214 CTL2 -0.180000 12.0110 0 + 23271 MEMB 122 POPC H14R HAL2 0.900000E-01 1.00800 0 + 23272 MEMB 122 POPC H14S HAL2 0.900000E-01 1.00800 0 + 23273 MEMB 122 POPC C215 CTL2 -0.180000 12.0110 0 + 23274 MEMB 122 POPC H15R HAL2 0.900000E-01 1.00800 0 + 23275 MEMB 122 POPC H15S HAL2 0.900000E-01 1.00800 0 + 23276 MEMB 122 POPC C216 CTL2 -0.180000 12.0110 0 + 23277 MEMB 122 POPC H16R HAL2 0.900000E-01 1.00800 0 + 23278 MEMB 122 POPC H16S HAL2 0.900000E-01 1.00800 0 + 23279 MEMB 122 POPC C217 CTL2 -0.180000 12.0110 0 + 23280 MEMB 122 POPC H17R HAL2 0.900000E-01 1.00800 0 + 23281 MEMB 122 POPC H17S HAL2 0.900000E-01 1.00800 0 + 23282 MEMB 122 POPC C218 CTL3 -0.270000 12.0110 0 + 23283 MEMB 122 POPC H18R HAL3 0.900000E-01 1.00800 0 + 23284 MEMB 122 POPC H18S HAL3 0.900000E-01 1.00800 0 + 23285 MEMB 122 POPC H18T HAL3 0.900000E-01 1.00800 0 + 23286 MEMB 122 POPC C33 CTL2 -0.180000 12.0110 0 + 23287 MEMB 122 POPC H3X HAL2 0.900000E-01 1.00800 0 + 23288 MEMB 122 POPC H3Y HAL2 0.900000E-01 1.00800 0 + 23289 MEMB 122 POPC C34 CTL2 -0.180000 12.0110 0 + 23290 MEMB 122 POPC H4X HAL2 0.900000E-01 1.00800 0 + 23291 MEMB 122 POPC H4Y HAL2 0.900000E-01 1.00800 0 + 23292 MEMB 122 POPC C35 CTL2 -0.180000 12.0110 0 + 23293 MEMB 122 POPC H5X HAL2 0.900000E-01 1.00800 0 + 23294 MEMB 122 POPC H5Y HAL2 0.900000E-01 1.00800 0 + 23295 MEMB 122 POPC C36 CTL2 -0.180000 12.0110 0 + 23296 MEMB 122 POPC H6X HAL2 0.900000E-01 1.00800 0 + 23297 MEMB 122 POPC H6Y HAL2 0.900000E-01 1.00800 0 + 23298 MEMB 122 POPC C37 CTL2 -0.180000 12.0110 0 + 23299 MEMB 122 POPC H7X HAL2 0.900000E-01 1.00800 0 + 23300 MEMB 122 POPC H7Y HAL2 0.900000E-01 1.00800 0 + 23301 MEMB 122 POPC C38 CTL2 -0.180000 12.0110 0 + 23302 MEMB 122 POPC H8X HAL2 0.900000E-01 1.00800 0 + 23303 MEMB 122 POPC H8Y HAL2 0.900000E-01 1.00800 0 + 23304 MEMB 122 POPC C39 CTL2 -0.180000 12.0110 0 + 23305 MEMB 122 POPC H9X HAL2 0.900000E-01 1.00800 0 + 23306 MEMB 122 POPC H9Y HAL2 0.900000E-01 1.00800 0 + 23307 MEMB 122 POPC C310 CTL2 -0.180000 12.0110 0 + 23308 MEMB 122 POPC H10X HAL2 0.900000E-01 1.00800 0 + 23309 MEMB 122 POPC H10Y HAL2 0.900000E-01 1.00800 0 + 23310 MEMB 122 POPC C311 CTL2 -0.180000 12.0110 0 + 23311 MEMB 122 POPC H11X HAL2 0.900000E-01 1.00800 0 + 23312 MEMB 122 POPC H11Y HAL2 0.900000E-01 1.00800 0 + 23313 MEMB 122 POPC C312 CTL2 -0.180000 12.0110 0 + 23314 MEMB 122 POPC H12X HAL2 0.900000E-01 1.00800 0 + 23315 MEMB 122 POPC H12Y HAL2 0.900000E-01 1.00800 0 + 23316 MEMB 122 POPC C313 CTL2 -0.180000 12.0110 0 + 23317 MEMB 122 POPC H13X HAL2 0.900000E-01 1.00800 0 + 23318 MEMB 122 POPC H13Y HAL2 0.900000E-01 1.00800 0 + 23319 MEMB 122 POPC C314 CTL2 -0.180000 12.0110 0 + 23320 MEMB 122 POPC H14X HAL2 0.900000E-01 1.00800 0 + 23321 MEMB 122 POPC H14Y HAL2 0.900000E-01 1.00800 0 + 23322 MEMB 122 POPC C315 CTL2 -0.180000 12.0110 0 + 23323 MEMB 122 POPC H15X HAL2 0.900000E-01 1.00800 0 + 23324 MEMB 122 POPC H15Y HAL2 0.900000E-01 1.00800 0 + 23325 MEMB 122 POPC C316 CTL3 -0.270000 12.0110 0 + 23326 MEMB 122 POPC H16X HAL3 0.900000E-01 1.00800 0 + 23327 MEMB 122 POPC H16Y HAL3 0.900000E-01 1.00800 0 + 23328 MEMB 122 POPC H16Z HAL3 0.900000E-01 1.00800 0 + 23329 MEMB 123 POPC N NTL -0.600000 14.0070 0 + 23330 MEMB 123 POPC C12 CTL2 -0.100000 12.0110 0 + 23331 MEMB 123 POPC H12A HL 0.250000 1.00800 0 + 23332 MEMB 123 POPC H12B HL 0.250000 1.00800 0 + 23333 MEMB 123 POPC C13 CTL5 -0.350000 12.0110 0 + 23334 MEMB 123 POPC H13A HL 0.250000 1.00800 0 + 23335 MEMB 123 POPC H13B HL 0.250000 1.00800 0 + 23336 MEMB 123 POPC H13C HL 0.250000 1.00800 0 + 23337 MEMB 123 POPC C14 CTL5 -0.350000 12.0110 0 + 23338 MEMB 123 POPC H14A HL 0.250000 1.00800 0 + 23339 MEMB 123 POPC H14B HL 0.250000 1.00800 0 + 23340 MEMB 123 POPC H14C HL 0.250000 1.00800 0 + 23341 MEMB 123 POPC C15 CTL5 -0.350000 12.0110 0 + 23342 MEMB 123 POPC H15A HL 0.250000 1.00800 0 + 23343 MEMB 123 POPC H15B HL 0.250000 1.00800 0 + 23344 MEMB 123 POPC H15C HL 0.250000 1.00800 0 + 23345 MEMB 123 POPC C11 CTL2 -0.800000E-01 12.0110 0 + 23346 MEMB 123 POPC H11A HAL2 0.900000E-01 1.00800 0 + 23347 MEMB 123 POPC H11B HAL2 0.900000E-01 1.00800 0 + 23348 MEMB 123 POPC P PL 1.50000 30.9740 0 + 23349 MEMB 123 POPC O13 O2L -0.780000 15.9994 0 + 23350 MEMB 123 POPC O14 O2L -0.780000 15.9994 0 + 23351 MEMB 123 POPC O12 OSLP -0.570000 15.9994 0 + 23352 MEMB 123 POPC O11 OSLP -0.570000 15.9994 0 + 23353 MEMB 123 POPC C1 CTL2 -0.800000E-01 12.0110 0 + 23354 MEMB 123 POPC HA HAL2 0.900000E-01 1.00800 0 + 23355 MEMB 123 POPC HB HAL2 0.900000E-01 1.00800 0 + 23356 MEMB 123 POPC C2 CTL1 0.170000 12.0110 0 + 23357 MEMB 123 POPC HS HAL1 0.900000E-01 1.00800 0 + 23358 MEMB 123 POPC O21 OSL -0.490000 15.9994 0 + 23359 MEMB 123 POPC C21 CL 0.900000 12.0110 0 + 23360 MEMB 123 POPC O22 OBL -0.630000 15.9994 0 + 23361 MEMB 123 POPC C22 CTL2 -0.220000 12.0110 0 + 23362 MEMB 123 POPC H2R HAL2 0.900000E-01 1.00800 0 + 23363 MEMB 123 POPC H2S HAL2 0.900000E-01 1.00800 0 + 23364 MEMB 123 POPC C3 CTL2 0.800000E-01 12.0110 0 + 23365 MEMB 123 POPC HX HAL2 0.900000E-01 1.00800 0 + 23366 MEMB 123 POPC HY HAL2 0.900000E-01 1.00800 0 + 23367 MEMB 123 POPC O31 OSL -0.490000 15.9994 0 + 23368 MEMB 123 POPC C31 CL 0.900000 12.0110 0 + 23369 MEMB 123 POPC O32 OBL -0.630000 15.9994 0 + 23370 MEMB 123 POPC C32 CTL2 -0.220000 12.0110 0 + 23371 MEMB 123 POPC H2X HAL2 0.900000E-01 1.00800 0 + 23372 MEMB 123 POPC H2Y HAL2 0.900000E-01 1.00800 0 + 23373 MEMB 123 POPC C23 CTL2 -0.180000 12.0110 0 + 23374 MEMB 123 POPC H3R HAL2 0.900000E-01 1.00800 0 + 23375 MEMB 123 POPC H3S HAL2 0.900000E-01 1.00800 0 + 23376 MEMB 123 POPC C24 CTL2 -0.180000 12.0110 0 + 23377 MEMB 123 POPC H4R HAL2 0.900000E-01 1.00800 0 + 23378 MEMB 123 POPC H4S HAL2 0.900000E-01 1.00800 0 + 23379 MEMB 123 POPC C25 CTL2 -0.180000 12.0110 0 + 23380 MEMB 123 POPC H5R HAL2 0.900000E-01 1.00800 0 + 23381 MEMB 123 POPC H5S HAL2 0.900000E-01 1.00800 0 + 23382 MEMB 123 POPC C26 CTL2 -0.180000 12.0110 0 + 23383 MEMB 123 POPC H6R HAL2 0.900000E-01 1.00800 0 + 23384 MEMB 123 POPC H6S HAL2 0.900000E-01 1.00800 0 + 23385 MEMB 123 POPC C27 CTL2 -0.180000 12.0110 0 + 23386 MEMB 123 POPC H7R HAL2 0.900000E-01 1.00800 0 + 23387 MEMB 123 POPC H7S HAL2 0.900000E-01 1.00800 0 + 23388 MEMB 123 POPC C28 CTL2 -0.180000 12.0110 0 + 23389 MEMB 123 POPC H8R HAL2 0.900000E-01 1.00800 0 + 23390 MEMB 123 POPC H8S HAL2 0.900000E-01 1.00800 0 + 23391 MEMB 123 POPC C29 CEL1 -0.150000 12.0110 0 + 23392 MEMB 123 POPC H91 HEL1 0.150000 1.00800 0 + 23393 MEMB 123 POPC C210 CEL1 -0.150000 12.0110 0 + 23394 MEMB 123 POPC H101 HEL1 0.150000 1.00800 0 + 23395 MEMB 123 POPC C211 CTL2 -0.180000 12.0110 0 + 23396 MEMB 123 POPC H11R HAL2 0.900000E-01 1.00800 0 + 23397 MEMB 123 POPC H11S HAL2 0.900000E-01 1.00800 0 + 23398 MEMB 123 POPC C212 CTL2 -0.180000 12.0110 0 + 23399 MEMB 123 POPC H12R HAL2 0.900000E-01 1.00800 0 + 23400 MEMB 123 POPC H12S HAL2 0.900000E-01 1.00800 0 + 23401 MEMB 123 POPC C213 CTL2 -0.180000 12.0110 0 + 23402 MEMB 123 POPC H13R HAL2 0.900000E-01 1.00800 0 + 23403 MEMB 123 POPC H13S HAL2 0.900000E-01 1.00800 0 + 23404 MEMB 123 POPC C214 CTL2 -0.180000 12.0110 0 + 23405 MEMB 123 POPC H14R HAL2 0.900000E-01 1.00800 0 + 23406 MEMB 123 POPC H14S HAL2 0.900000E-01 1.00800 0 + 23407 MEMB 123 POPC C215 CTL2 -0.180000 12.0110 0 + 23408 MEMB 123 POPC H15R HAL2 0.900000E-01 1.00800 0 + 23409 MEMB 123 POPC H15S HAL2 0.900000E-01 1.00800 0 + 23410 MEMB 123 POPC C216 CTL2 -0.180000 12.0110 0 + 23411 MEMB 123 POPC H16R HAL2 0.900000E-01 1.00800 0 + 23412 MEMB 123 POPC H16S HAL2 0.900000E-01 1.00800 0 + 23413 MEMB 123 POPC C217 CTL2 -0.180000 12.0110 0 + 23414 MEMB 123 POPC H17R HAL2 0.900000E-01 1.00800 0 + 23415 MEMB 123 POPC H17S HAL2 0.900000E-01 1.00800 0 + 23416 MEMB 123 POPC C218 CTL3 -0.270000 12.0110 0 + 23417 MEMB 123 POPC H18R HAL3 0.900000E-01 1.00800 0 + 23418 MEMB 123 POPC H18S HAL3 0.900000E-01 1.00800 0 + 23419 MEMB 123 POPC H18T HAL3 0.900000E-01 1.00800 0 + 23420 MEMB 123 POPC C33 CTL2 -0.180000 12.0110 0 + 23421 MEMB 123 POPC H3X HAL2 0.900000E-01 1.00800 0 + 23422 MEMB 123 POPC H3Y HAL2 0.900000E-01 1.00800 0 + 23423 MEMB 123 POPC C34 CTL2 -0.180000 12.0110 0 + 23424 MEMB 123 POPC H4X HAL2 0.900000E-01 1.00800 0 + 23425 MEMB 123 POPC H4Y HAL2 0.900000E-01 1.00800 0 + 23426 MEMB 123 POPC C35 CTL2 -0.180000 12.0110 0 + 23427 MEMB 123 POPC H5X HAL2 0.900000E-01 1.00800 0 + 23428 MEMB 123 POPC H5Y HAL2 0.900000E-01 1.00800 0 + 23429 MEMB 123 POPC C36 CTL2 -0.180000 12.0110 0 + 23430 MEMB 123 POPC H6X HAL2 0.900000E-01 1.00800 0 + 23431 MEMB 123 POPC H6Y HAL2 0.900000E-01 1.00800 0 + 23432 MEMB 123 POPC C37 CTL2 -0.180000 12.0110 0 + 23433 MEMB 123 POPC H7X HAL2 0.900000E-01 1.00800 0 + 23434 MEMB 123 POPC H7Y HAL2 0.900000E-01 1.00800 0 + 23435 MEMB 123 POPC C38 CTL2 -0.180000 12.0110 0 + 23436 MEMB 123 POPC H8X HAL2 0.900000E-01 1.00800 0 + 23437 MEMB 123 POPC H8Y HAL2 0.900000E-01 1.00800 0 + 23438 MEMB 123 POPC C39 CTL2 -0.180000 12.0110 0 + 23439 MEMB 123 POPC H9X HAL2 0.900000E-01 1.00800 0 + 23440 MEMB 123 POPC H9Y HAL2 0.900000E-01 1.00800 0 + 23441 MEMB 123 POPC C310 CTL2 -0.180000 12.0110 0 + 23442 MEMB 123 POPC H10X HAL2 0.900000E-01 1.00800 0 + 23443 MEMB 123 POPC H10Y HAL2 0.900000E-01 1.00800 0 + 23444 MEMB 123 POPC C311 CTL2 -0.180000 12.0110 0 + 23445 MEMB 123 POPC H11X HAL2 0.900000E-01 1.00800 0 + 23446 MEMB 123 POPC H11Y HAL2 0.900000E-01 1.00800 0 + 23447 MEMB 123 POPC C312 CTL2 -0.180000 12.0110 0 + 23448 MEMB 123 POPC H12X HAL2 0.900000E-01 1.00800 0 + 23449 MEMB 123 POPC H12Y HAL2 0.900000E-01 1.00800 0 + 23450 MEMB 123 POPC C313 CTL2 -0.180000 12.0110 0 + 23451 MEMB 123 POPC H13X HAL2 0.900000E-01 1.00800 0 + 23452 MEMB 123 POPC H13Y HAL2 0.900000E-01 1.00800 0 + 23453 MEMB 123 POPC C314 CTL2 -0.180000 12.0110 0 + 23454 MEMB 123 POPC H14X HAL2 0.900000E-01 1.00800 0 + 23455 MEMB 123 POPC H14Y HAL2 0.900000E-01 1.00800 0 + 23456 MEMB 123 POPC C315 CTL2 -0.180000 12.0110 0 + 23457 MEMB 123 POPC H15X HAL2 0.900000E-01 1.00800 0 + 23458 MEMB 123 POPC H15Y HAL2 0.900000E-01 1.00800 0 + 23459 MEMB 123 POPC C316 CTL3 -0.270000 12.0110 0 + 23460 MEMB 123 POPC H16X HAL3 0.900000E-01 1.00800 0 + 23461 MEMB 123 POPC H16Y HAL3 0.900000E-01 1.00800 0 + 23462 MEMB 123 POPC H16Z HAL3 0.900000E-01 1.00800 0 + 23463 MEMB 124 POPC N NTL -0.600000 14.0070 0 + 23464 MEMB 124 POPC C12 CTL2 -0.100000 12.0110 0 + 23465 MEMB 124 POPC H12A HL 0.250000 1.00800 0 + 23466 MEMB 124 POPC H12B HL 0.250000 1.00800 0 + 23467 MEMB 124 POPC C13 CTL5 -0.350000 12.0110 0 + 23468 MEMB 124 POPC H13A HL 0.250000 1.00800 0 + 23469 MEMB 124 POPC H13B HL 0.250000 1.00800 0 + 23470 MEMB 124 POPC H13C HL 0.250000 1.00800 0 + 23471 MEMB 124 POPC C14 CTL5 -0.350000 12.0110 0 + 23472 MEMB 124 POPC H14A HL 0.250000 1.00800 0 + 23473 MEMB 124 POPC H14B HL 0.250000 1.00800 0 + 23474 MEMB 124 POPC H14C HL 0.250000 1.00800 0 + 23475 MEMB 124 POPC C15 CTL5 -0.350000 12.0110 0 + 23476 MEMB 124 POPC H15A HL 0.250000 1.00800 0 + 23477 MEMB 124 POPC H15B HL 0.250000 1.00800 0 + 23478 MEMB 124 POPC H15C HL 0.250000 1.00800 0 + 23479 MEMB 124 POPC C11 CTL2 -0.800000E-01 12.0110 0 + 23480 MEMB 124 POPC H11A HAL2 0.900000E-01 1.00800 0 + 23481 MEMB 124 POPC H11B HAL2 0.900000E-01 1.00800 0 + 23482 MEMB 124 POPC P PL 1.50000 30.9740 0 + 23483 MEMB 124 POPC O13 O2L -0.780000 15.9994 0 + 23484 MEMB 124 POPC O14 O2L -0.780000 15.9994 0 + 23485 MEMB 124 POPC O12 OSLP -0.570000 15.9994 0 + 23486 MEMB 124 POPC O11 OSLP -0.570000 15.9994 0 + 23487 MEMB 124 POPC C1 CTL2 -0.800000E-01 12.0110 0 + 23488 MEMB 124 POPC HA HAL2 0.900000E-01 1.00800 0 + 23489 MEMB 124 POPC HB HAL2 0.900000E-01 1.00800 0 + 23490 MEMB 124 POPC C2 CTL1 0.170000 12.0110 0 + 23491 MEMB 124 POPC HS HAL1 0.900000E-01 1.00800 0 + 23492 MEMB 124 POPC O21 OSL -0.490000 15.9994 0 + 23493 MEMB 124 POPC C21 CL 0.900000 12.0110 0 + 23494 MEMB 124 POPC O22 OBL -0.630000 15.9994 0 + 23495 MEMB 124 POPC C22 CTL2 -0.220000 12.0110 0 + 23496 MEMB 124 POPC H2R HAL2 0.900000E-01 1.00800 0 + 23497 MEMB 124 POPC H2S HAL2 0.900000E-01 1.00800 0 + 23498 MEMB 124 POPC C3 CTL2 0.800000E-01 12.0110 0 + 23499 MEMB 124 POPC HX HAL2 0.900000E-01 1.00800 0 + 23500 MEMB 124 POPC HY HAL2 0.900000E-01 1.00800 0 + 23501 MEMB 124 POPC O31 OSL -0.490000 15.9994 0 + 23502 MEMB 124 POPC C31 CL 0.900000 12.0110 0 + 23503 MEMB 124 POPC O32 OBL -0.630000 15.9994 0 + 23504 MEMB 124 POPC C32 CTL2 -0.220000 12.0110 0 + 23505 MEMB 124 POPC H2X HAL2 0.900000E-01 1.00800 0 + 23506 MEMB 124 POPC H2Y HAL2 0.900000E-01 1.00800 0 + 23507 MEMB 124 POPC C23 CTL2 -0.180000 12.0110 0 + 23508 MEMB 124 POPC H3R HAL2 0.900000E-01 1.00800 0 + 23509 MEMB 124 POPC H3S HAL2 0.900000E-01 1.00800 0 + 23510 MEMB 124 POPC C24 CTL2 -0.180000 12.0110 0 + 23511 MEMB 124 POPC H4R HAL2 0.900000E-01 1.00800 0 + 23512 MEMB 124 POPC H4S HAL2 0.900000E-01 1.00800 0 + 23513 MEMB 124 POPC C25 CTL2 -0.180000 12.0110 0 + 23514 MEMB 124 POPC H5R HAL2 0.900000E-01 1.00800 0 + 23515 MEMB 124 POPC H5S HAL2 0.900000E-01 1.00800 0 + 23516 MEMB 124 POPC C26 CTL2 -0.180000 12.0110 0 + 23517 MEMB 124 POPC H6R HAL2 0.900000E-01 1.00800 0 + 23518 MEMB 124 POPC H6S HAL2 0.900000E-01 1.00800 0 + 23519 MEMB 124 POPC C27 CTL2 -0.180000 12.0110 0 + 23520 MEMB 124 POPC H7R HAL2 0.900000E-01 1.00800 0 + 23521 MEMB 124 POPC H7S HAL2 0.900000E-01 1.00800 0 + 23522 MEMB 124 POPC C28 CTL2 -0.180000 12.0110 0 + 23523 MEMB 124 POPC H8R HAL2 0.900000E-01 1.00800 0 + 23524 MEMB 124 POPC H8S HAL2 0.900000E-01 1.00800 0 + 23525 MEMB 124 POPC C29 CEL1 -0.150000 12.0110 0 + 23526 MEMB 124 POPC H91 HEL1 0.150000 1.00800 0 + 23527 MEMB 124 POPC C210 CEL1 -0.150000 12.0110 0 + 23528 MEMB 124 POPC H101 HEL1 0.150000 1.00800 0 + 23529 MEMB 124 POPC C211 CTL2 -0.180000 12.0110 0 + 23530 MEMB 124 POPC H11R HAL2 0.900000E-01 1.00800 0 + 23531 MEMB 124 POPC H11S HAL2 0.900000E-01 1.00800 0 + 23532 MEMB 124 POPC C212 CTL2 -0.180000 12.0110 0 + 23533 MEMB 124 POPC H12R HAL2 0.900000E-01 1.00800 0 + 23534 MEMB 124 POPC H12S HAL2 0.900000E-01 1.00800 0 + 23535 MEMB 124 POPC C213 CTL2 -0.180000 12.0110 0 + 23536 MEMB 124 POPC H13R HAL2 0.900000E-01 1.00800 0 + 23537 MEMB 124 POPC H13S HAL2 0.900000E-01 1.00800 0 + 23538 MEMB 124 POPC C214 CTL2 -0.180000 12.0110 0 + 23539 MEMB 124 POPC H14R HAL2 0.900000E-01 1.00800 0 + 23540 MEMB 124 POPC H14S HAL2 0.900000E-01 1.00800 0 + 23541 MEMB 124 POPC C215 CTL2 -0.180000 12.0110 0 + 23542 MEMB 124 POPC H15R HAL2 0.900000E-01 1.00800 0 + 23543 MEMB 124 POPC H15S HAL2 0.900000E-01 1.00800 0 + 23544 MEMB 124 POPC C216 CTL2 -0.180000 12.0110 0 + 23545 MEMB 124 POPC H16R HAL2 0.900000E-01 1.00800 0 + 23546 MEMB 124 POPC H16S HAL2 0.900000E-01 1.00800 0 + 23547 MEMB 124 POPC C217 CTL2 -0.180000 12.0110 0 + 23548 MEMB 124 POPC H17R HAL2 0.900000E-01 1.00800 0 + 23549 MEMB 124 POPC H17S HAL2 0.900000E-01 1.00800 0 + 23550 MEMB 124 POPC C218 CTL3 -0.270000 12.0110 0 + 23551 MEMB 124 POPC H18R HAL3 0.900000E-01 1.00800 0 + 23552 MEMB 124 POPC H18S HAL3 0.900000E-01 1.00800 0 + 23553 MEMB 124 POPC H18T HAL3 0.900000E-01 1.00800 0 + 23554 MEMB 124 POPC C33 CTL2 -0.180000 12.0110 0 + 23555 MEMB 124 POPC H3X HAL2 0.900000E-01 1.00800 0 + 23556 MEMB 124 POPC H3Y HAL2 0.900000E-01 1.00800 0 + 23557 MEMB 124 POPC C34 CTL2 -0.180000 12.0110 0 + 23558 MEMB 124 POPC H4X HAL2 0.900000E-01 1.00800 0 + 23559 MEMB 124 POPC H4Y HAL2 0.900000E-01 1.00800 0 + 23560 MEMB 124 POPC C35 CTL2 -0.180000 12.0110 0 + 23561 MEMB 124 POPC H5X HAL2 0.900000E-01 1.00800 0 + 23562 MEMB 124 POPC H5Y HAL2 0.900000E-01 1.00800 0 + 23563 MEMB 124 POPC C36 CTL2 -0.180000 12.0110 0 + 23564 MEMB 124 POPC H6X HAL2 0.900000E-01 1.00800 0 + 23565 MEMB 124 POPC H6Y HAL2 0.900000E-01 1.00800 0 + 23566 MEMB 124 POPC C37 CTL2 -0.180000 12.0110 0 + 23567 MEMB 124 POPC H7X HAL2 0.900000E-01 1.00800 0 + 23568 MEMB 124 POPC H7Y HAL2 0.900000E-01 1.00800 0 + 23569 MEMB 124 POPC C38 CTL2 -0.180000 12.0110 0 + 23570 MEMB 124 POPC H8X HAL2 0.900000E-01 1.00800 0 + 23571 MEMB 124 POPC H8Y HAL2 0.900000E-01 1.00800 0 + 23572 MEMB 124 POPC C39 CTL2 -0.180000 12.0110 0 + 23573 MEMB 124 POPC H9X HAL2 0.900000E-01 1.00800 0 + 23574 MEMB 124 POPC H9Y HAL2 0.900000E-01 1.00800 0 + 23575 MEMB 124 POPC C310 CTL2 -0.180000 12.0110 0 + 23576 MEMB 124 POPC H10X HAL2 0.900000E-01 1.00800 0 + 23577 MEMB 124 POPC H10Y HAL2 0.900000E-01 1.00800 0 + 23578 MEMB 124 POPC C311 CTL2 -0.180000 12.0110 0 + 23579 MEMB 124 POPC H11X HAL2 0.900000E-01 1.00800 0 + 23580 MEMB 124 POPC H11Y HAL2 0.900000E-01 1.00800 0 + 23581 MEMB 124 POPC C312 CTL2 -0.180000 12.0110 0 + 23582 MEMB 124 POPC H12X HAL2 0.900000E-01 1.00800 0 + 23583 MEMB 124 POPC H12Y HAL2 0.900000E-01 1.00800 0 + 23584 MEMB 124 POPC C313 CTL2 -0.180000 12.0110 0 + 23585 MEMB 124 POPC H13X HAL2 0.900000E-01 1.00800 0 + 23586 MEMB 124 POPC H13Y HAL2 0.900000E-01 1.00800 0 + 23587 MEMB 124 POPC C314 CTL2 -0.180000 12.0110 0 + 23588 MEMB 124 POPC H14X HAL2 0.900000E-01 1.00800 0 + 23589 MEMB 124 POPC H14Y HAL2 0.900000E-01 1.00800 0 + 23590 MEMB 124 POPC C315 CTL2 -0.180000 12.0110 0 + 23591 MEMB 124 POPC H15X HAL2 0.900000E-01 1.00800 0 + 23592 MEMB 124 POPC H15Y HAL2 0.900000E-01 1.00800 0 + 23593 MEMB 124 POPC C316 CTL3 -0.270000 12.0110 0 + 23594 MEMB 124 POPC H16X HAL3 0.900000E-01 1.00800 0 + 23595 MEMB 124 POPC H16Y HAL3 0.900000E-01 1.00800 0 + 23596 MEMB 124 POPC H16Z HAL3 0.900000E-01 1.00800 0 + 23597 MEMB 125 POPC N NTL -0.600000 14.0070 0 + 23598 MEMB 125 POPC C12 CTL2 -0.100000 12.0110 0 + 23599 MEMB 125 POPC H12A HL 0.250000 1.00800 0 + 23600 MEMB 125 POPC H12B HL 0.250000 1.00800 0 + 23601 MEMB 125 POPC C13 CTL5 -0.350000 12.0110 0 + 23602 MEMB 125 POPC H13A HL 0.250000 1.00800 0 + 23603 MEMB 125 POPC H13B HL 0.250000 1.00800 0 + 23604 MEMB 125 POPC H13C HL 0.250000 1.00800 0 + 23605 MEMB 125 POPC C14 CTL5 -0.350000 12.0110 0 + 23606 MEMB 125 POPC H14A HL 0.250000 1.00800 0 + 23607 MEMB 125 POPC H14B HL 0.250000 1.00800 0 + 23608 MEMB 125 POPC H14C HL 0.250000 1.00800 0 + 23609 MEMB 125 POPC C15 CTL5 -0.350000 12.0110 0 + 23610 MEMB 125 POPC H15A HL 0.250000 1.00800 0 + 23611 MEMB 125 POPC H15B HL 0.250000 1.00800 0 + 23612 MEMB 125 POPC H15C HL 0.250000 1.00800 0 + 23613 MEMB 125 POPC C11 CTL2 -0.800000E-01 12.0110 0 + 23614 MEMB 125 POPC H11A HAL2 0.900000E-01 1.00800 0 + 23615 MEMB 125 POPC H11B HAL2 0.900000E-01 1.00800 0 + 23616 MEMB 125 POPC P PL 1.50000 30.9740 0 + 23617 MEMB 125 POPC O13 O2L -0.780000 15.9994 0 + 23618 MEMB 125 POPC O14 O2L -0.780000 15.9994 0 + 23619 MEMB 125 POPC O12 OSLP -0.570000 15.9994 0 + 23620 MEMB 125 POPC O11 OSLP -0.570000 15.9994 0 + 23621 MEMB 125 POPC C1 CTL2 -0.800000E-01 12.0110 0 + 23622 MEMB 125 POPC HA HAL2 0.900000E-01 1.00800 0 + 23623 MEMB 125 POPC HB HAL2 0.900000E-01 1.00800 0 + 23624 MEMB 125 POPC C2 CTL1 0.170000 12.0110 0 + 23625 MEMB 125 POPC HS HAL1 0.900000E-01 1.00800 0 + 23626 MEMB 125 POPC O21 OSL -0.490000 15.9994 0 + 23627 MEMB 125 POPC C21 CL 0.900000 12.0110 0 + 23628 MEMB 125 POPC O22 OBL -0.630000 15.9994 0 + 23629 MEMB 125 POPC C22 CTL2 -0.220000 12.0110 0 + 23630 MEMB 125 POPC H2R HAL2 0.900000E-01 1.00800 0 + 23631 MEMB 125 POPC H2S HAL2 0.900000E-01 1.00800 0 + 23632 MEMB 125 POPC C3 CTL2 0.800000E-01 12.0110 0 + 23633 MEMB 125 POPC HX HAL2 0.900000E-01 1.00800 0 + 23634 MEMB 125 POPC HY HAL2 0.900000E-01 1.00800 0 + 23635 MEMB 125 POPC O31 OSL -0.490000 15.9994 0 + 23636 MEMB 125 POPC C31 CL 0.900000 12.0110 0 + 23637 MEMB 125 POPC O32 OBL -0.630000 15.9994 0 + 23638 MEMB 125 POPC C32 CTL2 -0.220000 12.0110 0 + 23639 MEMB 125 POPC H2X HAL2 0.900000E-01 1.00800 0 + 23640 MEMB 125 POPC H2Y HAL2 0.900000E-01 1.00800 0 + 23641 MEMB 125 POPC C23 CTL2 -0.180000 12.0110 0 + 23642 MEMB 125 POPC H3R HAL2 0.900000E-01 1.00800 0 + 23643 MEMB 125 POPC H3S HAL2 0.900000E-01 1.00800 0 + 23644 MEMB 125 POPC C24 CTL2 -0.180000 12.0110 0 + 23645 MEMB 125 POPC H4R HAL2 0.900000E-01 1.00800 0 + 23646 MEMB 125 POPC H4S HAL2 0.900000E-01 1.00800 0 + 23647 MEMB 125 POPC C25 CTL2 -0.180000 12.0110 0 + 23648 MEMB 125 POPC H5R HAL2 0.900000E-01 1.00800 0 + 23649 MEMB 125 POPC H5S HAL2 0.900000E-01 1.00800 0 + 23650 MEMB 125 POPC C26 CTL2 -0.180000 12.0110 0 + 23651 MEMB 125 POPC H6R HAL2 0.900000E-01 1.00800 0 + 23652 MEMB 125 POPC H6S HAL2 0.900000E-01 1.00800 0 + 23653 MEMB 125 POPC C27 CTL2 -0.180000 12.0110 0 + 23654 MEMB 125 POPC H7R HAL2 0.900000E-01 1.00800 0 + 23655 MEMB 125 POPC H7S HAL2 0.900000E-01 1.00800 0 + 23656 MEMB 125 POPC C28 CTL2 -0.180000 12.0110 0 + 23657 MEMB 125 POPC H8R HAL2 0.900000E-01 1.00800 0 + 23658 MEMB 125 POPC H8S HAL2 0.900000E-01 1.00800 0 + 23659 MEMB 125 POPC C29 CEL1 -0.150000 12.0110 0 + 23660 MEMB 125 POPC H91 HEL1 0.150000 1.00800 0 + 23661 MEMB 125 POPC C210 CEL1 -0.150000 12.0110 0 + 23662 MEMB 125 POPC H101 HEL1 0.150000 1.00800 0 + 23663 MEMB 125 POPC C211 CTL2 -0.180000 12.0110 0 + 23664 MEMB 125 POPC H11R HAL2 0.900000E-01 1.00800 0 + 23665 MEMB 125 POPC H11S HAL2 0.900000E-01 1.00800 0 + 23666 MEMB 125 POPC C212 CTL2 -0.180000 12.0110 0 + 23667 MEMB 125 POPC H12R HAL2 0.900000E-01 1.00800 0 + 23668 MEMB 125 POPC H12S HAL2 0.900000E-01 1.00800 0 + 23669 MEMB 125 POPC C213 CTL2 -0.180000 12.0110 0 + 23670 MEMB 125 POPC H13R HAL2 0.900000E-01 1.00800 0 + 23671 MEMB 125 POPC H13S HAL2 0.900000E-01 1.00800 0 + 23672 MEMB 125 POPC C214 CTL2 -0.180000 12.0110 0 + 23673 MEMB 125 POPC H14R HAL2 0.900000E-01 1.00800 0 + 23674 MEMB 125 POPC H14S HAL2 0.900000E-01 1.00800 0 + 23675 MEMB 125 POPC C215 CTL2 -0.180000 12.0110 0 + 23676 MEMB 125 POPC H15R HAL2 0.900000E-01 1.00800 0 + 23677 MEMB 125 POPC H15S HAL2 0.900000E-01 1.00800 0 + 23678 MEMB 125 POPC C216 CTL2 -0.180000 12.0110 0 + 23679 MEMB 125 POPC H16R HAL2 0.900000E-01 1.00800 0 + 23680 MEMB 125 POPC H16S HAL2 0.900000E-01 1.00800 0 + 23681 MEMB 125 POPC C217 CTL2 -0.180000 12.0110 0 + 23682 MEMB 125 POPC H17R HAL2 0.900000E-01 1.00800 0 + 23683 MEMB 125 POPC H17S HAL2 0.900000E-01 1.00800 0 + 23684 MEMB 125 POPC C218 CTL3 -0.270000 12.0110 0 + 23685 MEMB 125 POPC H18R HAL3 0.900000E-01 1.00800 0 + 23686 MEMB 125 POPC H18S HAL3 0.900000E-01 1.00800 0 + 23687 MEMB 125 POPC H18T HAL3 0.900000E-01 1.00800 0 + 23688 MEMB 125 POPC C33 CTL2 -0.180000 12.0110 0 + 23689 MEMB 125 POPC H3X HAL2 0.900000E-01 1.00800 0 + 23690 MEMB 125 POPC H3Y HAL2 0.900000E-01 1.00800 0 + 23691 MEMB 125 POPC C34 CTL2 -0.180000 12.0110 0 + 23692 MEMB 125 POPC H4X HAL2 0.900000E-01 1.00800 0 + 23693 MEMB 125 POPC H4Y HAL2 0.900000E-01 1.00800 0 + 23694 MEMB 125 POPC C35 CTL2 -0.180000 12.0110 0 + 23695 MEMB 125 POPC H5X HAL2 0.900000E-01 1.00800 0 + 23696 MEMB 125 POPC H5Y HAL2 0.900000E-01 1.00800 0 + 23697 MEMB 125 POPC C36 CTL2 -0.180000 12.0110 0 + 23698 MEMB 125 POPC H6X HAL2 0.900000E-01 1.00800 0 + 23699 MEMB 125 POPC H6Y HAL2 0.900000E-01 1.00800 0 + 23700 MEMB 125 POPC C37 CTL2 -0.180000 12.0110 0 + 23701 MEMB 125 POPC H7X HAL2 0.900000E-01 1.00800 0 + 23702 MEMB 125 POPC H7Y HAL2 0.900000E-01 1.00800 0 + 23703 MEMB 125 POPC C38 CTL2 -0.180000 12.0110 0 + 23704 MEMB 125 POPC H8X HAL2 0.900000E-01 1.00800 0 + 23705 MEMB 125 POPC H8Y HAL2 0.900000E-01 1.00800 0 + 23706 MEMB 125 POPC C39 CTL2 -0.180000 12.0110 0 + 23707 MEMB 125 POPC H9X HAL2 0.900000E-01 1.00800 0 + 23708 MEMB 125 POPC H9Y HAL2 0.900000E-01 1.00800 0 + 23709 MEMB 125 POPC C310 CTL2 -0.180000 12.0110 0 + 23710 MEMB 125 POPC H10X HAL2 0.900000E-01 1.00800 0 + 23711 MEMB 125 POPC H10Y HAL2 0.900000E-01 1.00800 0 + 23712 MEMB 125 POPC C311 CTL2 -0.180000 12.0110 0 + 23713 MEMB 125 POPC H11X HAL2 0.900000E-01 1.00800 0 + 23714 MEMB 125 POPC H11Y HAL2 0.900000E-01 1.00800 0 + 23715 MEMB 125 POPC C312 CTL2 -0.180000 12.0110 0 + 23716 MEMB 125 POPC H12X HAL2 0.900000E-01 1.00800 0 + 23717 MEMB 125 POPC H12Y HAL2 0.900000E-01 1.00800 0 + 23718 MEMB 125 POPC C313 CTL2 -0.180000 12.0110 0 + 23719 MEMB 125 POPC H13X HAL2 0.900000E-01 1.00800 0 + 23720 MEMB 125 POPC H13Y HAL2 0.900000E-01 1.00800 0 + 23721 MEMB 125 POPC C314 CTL2 -0.180000 12.0110 0 + 23722 MEMB 125 POPC H14X HAL2 0.900000E-01 1.00800 0 + 23723 MEMB 125 POPC H14Y HAL2 0.900000E-01 1.00800 0 + 23724 MEMB 125 POPC C315 CTL2 -0.180000 12.0110 0 + 23725 MEMB 125 POPC H15X HAL2 0.900000E-01 1.00800 0 + 23726 MEMB 125 POPC H15Y HAL2 0.900000E-01 1.00800 0 + 23727 MEMB 125 POPC C316 CTL3 -0.270000 12.0110 0 + 23728 MEMB 125 POPC H16X HAL3 0.900000E-01 1.00800 0 + 23729 MEMB 125 POPC H16Y HAL3 0.900000E-01 1.00800 0 + 23730 MEMB 125 POPC H16Z HAL3 0.900000E-01 1.00800 0 + 23731 MEMB 126 POPC N NTL -0.600000 14.0070 0 + 23732 MEMB 126 POPC C12 CTL2 -0.100000 12.0110 0 + 23733 MEMB 126 POPC H12A HL 0.250000 1.00800 0 + 23734 MEMB 126 POPC H12B HL 0.250000 1.00800 0 + 23735 MEMB 126 POPC C13 CTL5 -0.350000 12.0110 0 + 23736 MEMB 126 POPC H13A HL 0.250000 1.00800 0 + 23737 MEMB 126 POPC H13B HL 0.250000 1.00800 0 + 23738 MEMB 126 POPC H13C HL 0.250000 1.00800 0 + 23739 MEMB 126 POPC C14 CTL5 -0.350000 12.0110 0 + 23740 MEMB 126 POPC H14A HL 0.250000 1.00800 0 + 23741 MEMB 126 POPC H14B HL 0.250000 1.00800 0 + 23742 MEMB 126 POPC H14C HL 0.250000 1.00800 0 + 23743 MEMB 126 POPC C15 CTL5 -0.350000 12.0110 0 + 23744 MEMB 126 POPC H15A HL 0.250000 1.00800 0 + 23745 MEMB 126 POPC H15B HL 0.250000 1.00800 0 + 23746 MEMB 126 POPC H15C HL 0.250000 1.00800 0 + 23747 MEMB 126 POPC C11 CTL2 -0.800000E-01 12.0110 0 + 23748 MEMB 126 POPC H11A HAL2 0.900000E-01 1.00800 0 + 23749 MEMB 126 POPC H11B HAL2 0.900000E-01 1.00800 0 + 23750 MEMB 126 POPC P PL 1.50000 30.9740 0 + 23751 MEMB 126 POPC O13 O2L -0.780000 15.9994 0 + 23752 MEMB 126 POPC O14 O2L -0.780000 15.9994 0 + 23753 MEMB 126 POPC O12 OSLP -0.570000 15.9994 0 + 23754 MEMB 126 POPC O11 OSLP -0.570000 15.9994 0 + 23755 MEMB 126 POPC C1 CTL2 -0.800000E-01 12.0110 0 + 23756 MEMB 126 POPC HA HAL2 0.900000E-01 1.00800 0 + 23757 MEMB 126 POPC HB HAL2 0.900000E-01 1.00800 0 + 23758 MEMB 126 POPC C2 CTL1 0.170000 12.0110 0 + 23759 MEMB 126 POPC HS HAL1 0.900000E-01 1.00800 0 + 23760 MEMB 126 POPC O21 OSL -0.490000 15.9994 0 + 23761 MEMB 126 POPC C21 CL 0.900000 12.0110 0 + 23762 MEMB 126 POPC O22 OBL -0.630000 15.9994 0 + 23763 MEMB 126 POPC C22 CTL2 -0.220000 12.0110 0 + 23764 MEMB 126 POPC H2R HAL2 0.900000E-01 1.00800 0 + 23765 MEMB 126 POPC H2S HAL2 0.900000E-01 1.00800 0 + 23766 MEMB 126 POPC C3 CTL2 0.800000E-01 12.0110 0 + 23767 MEMB 126 POPC HX HAL2 0.900000E-01 1.00800 0 + 23768 MEMB 126 POPC HY HAL2 0.900000E-01 1.00800 0 + 23769 MEMB 126 POPC O31 OSL -0.490000 15.9994 0 + 23770 MEMB 126 POPC C31 CL 0.900000 12.0110 0 + 23771 MEMB 126 POPC O32 OBL -0.630000 15.9994 0 + 23772 MEMB 126 POPC C32 CTL2 -0.220000 12.0110 0 + 23773 MEMB 126 POPC H2X HAL2 0.900000E-01 1.00800 0 + 23774 MEMB 126 POPC H2Y HAL2 0.900000E-01 1.00800 0 + 23775 MEMB 126 POPC C23 CTL2 -0.180000 12.0110 0 + 23776 MEMB 126 POPC H3R HAL2 0.900000E-01 1.00800 0 + 23777 MEMB 126 POPC H3S HAL2 0.900000E-01 1.00800 0 + 23778 MEMB 126 POPC C24 CTL2 -0.180000 12.0110 0 + 23779 MEMB 126 POPC H4R HAL2 0.900000E-01 1.00800 0 + 23780 MEMB 126 POPC H4S HAL2 0.900000E-01 1.00800 0 + 23781 MEMB 126 POPC C25 CTL2 -0.180000 12.0110 0 + 23782 MEMB 126 POPC H5R HAL2 0.900000E-01 1.00800 0 + 23783 MEMB 126 POPC H5S HAL2 0.900000E-01 1.00800 0 + 23784 MEMB 126 POPC C26 CTL2 -0.180000 12.0110 0 + 23785 MEMB 126 POPC H6R HAL2 0.900000E-01 1.00800 0 + 23786 MEMB 126 POPC H6S HAL2 0.900000E-01 1.00800 0 + 23787 MEMB 126 POPC C27 CTL2 -0.180000 12.0110 0 + 23788 MEMB 126 POPC H7R HAL2 0.900000E-01 1.00800 0 + 23789 MEMB 126 POPC H7S HAL2 0.900000E-01 1.00800 0 + 23790 MEMB 126 POPC C28 CTL2 -0.180000 12.0110 0 + 23791 MEMB 126 POPC H8R HAL2 0.900000E-01 1.00800 0 + 23792 MEMB 126 POPC H8S HAL2 0.900000E-01 1.00800 0 + 23793 MEMB 126 POPC C29 CEL1 -0.150000 12.0110 0 + 23794 MEMB 126 POPC H91 HEL1 0.150000 1.00800 0 + 23795 MEMB 126 POPC C210 CEL1 -0.150000 12.0110 0 + 23796 MEMB 126 POPC H101 HEL1 0.150000 1.00800 0 + 23797 MEMB 126 POPC C211 CTL2 -0.180000 12.0110 0 + 23798 MEMB 126 POPC H11R HAL2 0.900000E-01 1.00800 0 + 23799 MEMB 126 POPC H11S HAL2 0.900000E-01 1.00800 0 + 23800 MEMB 126 POPC C212 CTL2 -0.180000 12.0110 0 + 23801 MEMB 126 POPC H12R HAL2 0.900000E-01 1.00800 0 + 23802 MEMB 126 POPC H12S HAL2 0.900000E-01 1.00800 0 + 23803 MEMB 126 POPC C213 CTL2 -0.180000 12.0110 0 + 23804 MEMB 126 POPC H13R HAL2 0.900000E-01 1.00800 0 + 23805 MEMB 126 POPC H13S HAL2 0.900000E-01 1.00800 0 + 23806 MEMB 126 POPC C214 CTL2 -0.180000 12.0110 0 + 23807 MEMB 126 POPC H14R HAL2 0.900000E-01 1.00800 0 + 23808 MEMB 126 POPC H14S HAL2 0.900000E-01 1.00800 0 + 23809 MEMB 126 POPC C215 CTL2 -0.180000 12.0110 0 + 23810 MEMB 126 POPC H15R HAL2 0.900000E-01 1.00800 0 + 23811 MEMB 126 POPC H15S HAL2 0.900000E-01 1.00800 0 + 23812 MEMB 126 POPC C216 CTL2 -0.180000 12.0110 0 + 23813 MEMB 126 POPC H16R HAL2 0.900000E-01 1.00800 0 + 23814 MEMB 126 POPC H16S HAL2 0.900000E-01 1.00800 0 + 23815 MEMB 126 POPC C217 CTL2 -0.180000 12.0110 0 + 23816 MEMB 126 POPC H17R HAL2 0.900000E-01 1.00800 0 + 23817 MEMB 126 POPC H17S HAL2 0.900000E-01 1.00800 0 + 23818 MEMB 126 POPC C218 CTL3 -0.270000 12.0110 0 + 23819 MEMB 126 POPC H18R HAL3 0.900000E-01 1.00800 0 + 23820 MEMB 126 POPC H18S HAL3 0.900000E-01 1.00800 0 + 23821 MEMB 126 POPC H18T HAL3 0.900000E-01 1.00800 0 + 23822 MEMB 126 POPC C33 CTL2 -0.180000 12.0110 0 + 23823 MEMB 126 POPC H3X HAL2 0.900000E-01 1.00800 0 + 23824 MEMB 126 POPC H3Y HAL2 0.900000E-01 1.00800 0 + 23825 MEMB 126 POPC C34 CTL2 -0.180000 12.0110 0 + 23826 MEMB 126 POPC H4X HAL2 0.900000E-01 1.00800 0 + 23827 MEMB 126 POPC H4Y HAL2 0.900000E-01 1.00800 0 + 23828 MEMB 126 POPC C35 CTL2 -0.180000 12.0110 0 + 23829 MEMB 126 POPC H5X HAL2 0.900000E-01 1.00800 0 + 23830 MEMB 126 POPC H5Y HAL2 0.900000E-01 1.00800 0 + 23831 MEMB 126 POPC C36 CTL2 -0.180000 12.0110 0 + 23832 MEMB 126 POPC H6X HAL2 0.900000E-01 1.00800 0 + 23833 MEMB 126 POPC H6Y HAL2 0.900000E-01 1.00800 0 + 23834 MEMB 126 POPC C37 CTL2 -0.180000 12.0110 0 + 23835 MEMB 126 POPC H7X HAL2 0.900000E-01 1.00800 0 + 23836 MEMB 126 POPC H7Y HAL2 0.900000E-01 1.00800 0 + 23837 MEMB 126 POPC C38 CTL2 -0.180000 12.0110 0 + 23838 MEMB 126 POPC H8X HAL2 0.900000E-01 1.00800 0 + 23839 MEMB 126 POPC H8Y HAL2 0.900000E-01 1.00800 0 + 23840 MEMB 126 POPC C39 CTL2 -0.180000 12.0110 0 + 23841 MEMB 126 POPC H9X HAL2 0.900000E-01 1.00800 0 + 23842 MEMB 126 POPC H9Y HAL2 0.900000E-01 1.00800 0 + 23843 MEMB 126 POPC C310 CTL2 -0.180000 12.0110 0 + 23844 MEMB 126 POPC H10X HAL2 0.900000E-01 1.00800 0 + 23845 MEMB 126 POPC H10Y HAL2 0.900000E-01 1.00800 0 + 23846 MEMB 126 POPC C311 CTL2 -0.180000 12.0110 0 + 23847 MEMB 126 POPC H11X HAL2 0.900000E-01 1.00800 0 + 23848 MEMB 126 POPC H11Y HAL2 0.900000E-01 1.00800 0 + 23849 MEMB 126 POPC C312 CTL2 -0.180000 12.0110 0 + 23850 MEMB 126 POPC H12X HAL2 0.900000E-01 1.00800 0 + 23851 MEMB 126 POPC H12Y HAL2 0.900000E-01 1.00800 0 + 23852 MEMB 126 POPC C313 CTL2 -0.180000 12.0110 0 + 23853 MEMB 126 POPC H13X HAL2 0.900000E-01 1.00800 0 + 23854 MEMB 126 POPC H13Y HAL2 0.900000E-01 1.00800 0 + 23855 MEMB 126 POPC C314 CTL2 -0.180000 12.0110 0 + 23856 MEMB 126 POPC H14X HAL2 0.900000E-01 1.00800 0 + 23857 MEMB 126 POPC H14Y HAL2 0.900000E-01 1.00800 0 + 23858 MEMB 126 POPC C315 CTL2 -0.180000 12.0110 0 + 23859 MEMB 126 POPC H15X HAL2 0.900000E-01 1.00800 0 + 23860 MEMB 126 POPC H15Y HAL2 0.900000E-01 1.00800 0 + 23861 MEMB 126 POPC C316 CTL3 -0.270000 12.0110 0 + 23862 MEMB 126 POPC H16X HAL3 0.900000E-01 1.00800 0 + 23863 MEMB 126 POPC H16Y HAL3 0.900000E-01 1.00800 0 + 23864 MEMB 126 POPC H16Z HAL3 0.900000E-01 1.00800 0 + 23865 MEMB 127 POPC N NTL -0.600000 14.0070 0 + 23866 MEMB 127 POPC C12 CTL2 -0.100000 12.0110 0 + 23867 MEMB 127 POPC H12A HL 0.250000 1.00800 0 + 23868 MEMB 127 POPC H12B HL 0.250000 1.00800 0 + 23869 MEMB 127 POPC C13 CTL5 -0.350000 12.0110 0 + 23870 MEMB 127 POPC H13A HL 0.250000 1.00800 0 + 23871 MEMB 127 POPC H13B HL 0.250000 1.00800 0 + 23872 MEMB 127 POPC H13C HL 0.250000 1.00800 0 + 23873 MEMB 127 POPC C14 CTL5 -0.350000 12.0110 0 + 23874 MEMB 127 POPC H14A HL 0.250000 1.00800 0 + 23875 MEMB 127 POPC H14B HL 0.250000 1.00800 0 + 23876 MEMB 127 POPC H14C HL 0.250000 1.00800 0 + 23877 MEMB 127 POPC C15 CTL5 -0.350000 12.0110 0 + 23878 MEMB 127 POPC H15A HL 0.250000 1.00800 0 + 23879 MEMB 127 POPC H15B HL 0.250000 1.00800 0 + 23880 MEMB 127 POPC H15C HL 0.250000 1.00800 0 + 23881 MEMB 127 POPC C11 CTL2 -0.800000E-01 12.0110 0 + 23882 MEMB 127 POPC H11A HAL2 0.900000E-01 1.00800 0 + 23883 MEMB 127 POPC H11B HAL2 0.900000E-01 1.00800 0 + 23884 MEMB 127 POPC P PL 1.50000 30.9740 0 + 23885 MEMB 127 POPC O13 O2L -0.780000 15.9994 0 + 23886 MEMB 127 POPC O14 O2L -0.780000 15.9994 0 + 23887 MEMB 127 POPC O12 OSLP -0.570000 15.9994 0 + 23888 MEMB 127 POPC O11 OSLP -0.570000 15.9994 0 + 23889 MEMB 127 POPC C1 CTL2 -0.800000E-01 12.0110 0 + 23890 MEMB 127 POPC HA HAL2 0.900000E-01 1.00800 0 + 23891 MEMB 127 POPC HB HAL2 0.900000E-01 1.00800 0 + 23892 MEMB 127 POPC C2 CTL1 0.170000 12.0110 0 + 23893 MEMB 127 POPC HS HAL1 0.900000E-01 1.00800 0 + 23894 MEMB 127 POPC O21 OSL -0.490000 15.9994 0 + 23895 MEMB 127 POPC C21 CL 0.900000 12.0110 0 + 23896 MEMB 127 POPC O22 OBL -0.630000 15.9994 0 + 23897 MEMB 127 POPC C22 CTL2 -0.220000 12.0110 0 + 23898 MEMB 127 POPC H2R HAL2 0.900000E-01 1.00800 0 + 23899 MEMB 127 POPC H2S HAL2 0.900000E-01 1.00800 0 + 23900 MEMB 127 POPC C3 CTL2 0.800000E-01 12.0110 0 + 23901 MEMB 127 POPC HX HAL2 0.900000E-01 1.00800 0 + 23902 MEMB 127 POPC HY HAL2 0.900000E-01 1.00800 0 + 23903 MEMB 127 POPC O31 OSL -0.490000 15.9994 0 + 23904 MEMB 127 POPC C31 CL 0.900000 12.0110 0 + 23905 MEMB 127 POPC O32 OBL -0.630000 15.9994 0 + 23906 MEMB 127 POPC C32 CTL2 -0.220000 12.0110 0 + 23907 MEMB 127 POPC H2X HAL2 0.900000E-01 1.00800 0 + 23908 MEMB 127 POPC H2Y HAL2 0.900000E-01 1.00800 0 + 23909 MEMB 127 POPC C23 CTL2 -0.180000 12.0110 0 + 23910 MEMB 127 POPC H3R HAL2 0.900000E-01 1.00800 0 + 23911 MEMB 127 POPC H3S HAL2 0.900000E-01 1.00800 0 + 23912 MEMB 127 POPC C24 CTL2 -0.180000 12.0110 0 + 23913 MEMB 127 POPC H4R HAL2 0.900000E-01 1.00800 0 + 23914 MEMB 127 POPC H4S HAL2 0.900000E-01 1.00800 0 + 23915 MEMB 127 POPC C25 CTL2 -0.180000 12.0110 0 + 23916 MEMB 127 POPC H5R HAL2 0.900000E-01 1.00800 0 + 23917 MEMB 127 POPC H5S HAL2 0.900000E-01 1.00800 0 + 23918 MEMB 127 POPC C26 CTL2 -0.180000 12.0110 0 + 23919 MEMB 127 POPC H6R HAL2 0.900000E-01 1.00800 0 + 23920 MEMB 127 POPC H6S HAL2 0.900000E-01 1.00800 0 + 23921 MEMB 127 POPC C27 CTL2 -0.180000 12.0110 0 + 23922 MEMB 127 POPC H7R HAL2 0.900000E-01 1.00800 0 + 23923 MEMB 127 POPC H7S HAL2 0.900000E-01 1.00800 0 + 23924 MEMB 127 POPC C28 CTL2 -0.180000 12.0110 0 + 23925 MEMB 127 POPC H8R HAL2 0.900000E-01 1.00800 0 + 23926 MEMB 127 POPC H8S HAL2 0.900000E-01 1.00800 0 + 23927 MEMB 127 POPC C29 CEL1 -0.150000 12.0110 0 + 23928 MEMB 127 POPC H91 HEL1 0.150000 1.00800 0 + 23929 MEMB 127 POPC C210 CEL1 -0.150000 12.0110 0 + 23930 MEMB 127 POPC H101 HEL1 0.150000 1.00800 0 + 23931 MEMB 127 POPC C211 CTL2 -0.180000 12.0110 0 + 23932 MEMB 127 POPC H11R HAL2 0.900000E-01 1.00800 0 + 23933 MEMB 127 POPC H11S HAL2 0.900000E-01 1.00800 0 + 23934 MEMB 127 POPC C212 CTL2 -0.180000 12.0110 0 + 23935 MEMB 127 POPC H12R HAL2 0.900000E-01 1.00800 0 + 23936 MEMB 127 POPC H12S HAL2 0.900000E-01 1.00800 0 + 23937 MEMB 127 POPC C213 CTL2 -0.180000 12.0110 0 + 23938 MEMB 127 POPC H13R HAL2 0.900000E-01 1.00800 0 + 23939 MEMB 127 POPC H13S HAL2 0.900000E-01 1.00800 0 + 23940 MEMB 127 POPC C214 CTL2 -0.180000 12.0110 0 + 23941 MEMB 127 POPC H14R HAL2 0.900000E-01 1.00800 0 + 23942 MEMB 127 POPC H14S HAL2 0.900000E-01 1.00800 0 + 23943 MEMB 127 POPC C215 CTL2 -0.180000 12.0110 0 + 23944 MEMB 127 POPC H15R HAL2 0.900000E-01 1.00800 0 + 23945 MEMB 127 POPC H15S HAL2 0.900000E-01 1.00800 0 + 23946 MEMB 127 POPC C216 CTL2 -0.180000 12.0110 0 + 23947 MEMB 127 POPC H16R HAL2 0.900000E-01 1.00800 0 + 23948 MEMB 127 POPC H16S HAL2 0.900000E-01 1.00800 0 + 23949 MEMB 127 POPC C217 CTL2 -0.180000 12.0110 0 + 23950 MEMB 127 POPC H17R HAL2 0.900000E-01 1.00800 0 + 23951 MEMB 127 POPC H17S HAL2 0.900000E-01 1.00800 0 + 23952 MEMB 127 POPC C218 CTL3 -0.270000 12.0110 0 + 23953 MEMB 127 POPC H18R HAL3 0.900000E-01 1.00800 0 + 23954 MEMB 127 POPC H18S HAL3 0.900000E-01 1.00800 0 + 23955 MEMB 127 POPC H18T HAL3 0.900000E-01 1.00800 0 + 23956 MEMB 127 POPC C33 CTL2 -0.180000 12.0110 0 + 23957 MEMB 127 POPC H3X HAL2 0.900000E-01 1.00800 0 + 23958 MEMB 127 POPC H3Y HAL2 0.900000E-01 1.00800 0 + 23959 MEMB 127 POPC C34 CTL2 -0.180000 12.0110 0 + 23960 MEMB 127 POPC H4X HAL2 0.900000E-01 1.00800 0 + 23961 MEMB 127 POPC H4Y HAL2 0.900000E-01 1.00800 0 + 23962 MEMB 127 POPC C35 CTL2 -0.180000 12.0110 0 + 23963 MEMB 127 POPC H5X HAL2 0.900000E-01 1.00800 0 + 23964 MEMB 127 POPC H5Y HAL2 0.900000E-01 1.00800 0 + 23965 MEMB 127 POPC C36 CTL2 -0.180000 12.0110 0 + 23966 MEMB 127 POPC H6X HAL2 0.900000E-01 1.00800 0 + 23967 MEMB 127 POPC H6Y HAL2 0.900000E-01 1.00800 0 + 23968 MEMB 127 POPC C37 CTL2 -0.180000 12.0110 0 + 23969 MEMB 127 POPC H7X HAL2 0.900000E-01 1.00800 0 + 23970 MEMB 127 POPC H7Y HAL2 0.900000E-01 1.00800 0 + 23971 MEMB 127 POPC C38 CTL2 -0.180000 12.0110 0 + 23972 MEMB 127 POPC H8X HAL2 0.900000E-01 1.00800 0 + 23973 MEMB 127 POPC H8Y HAL2 0.900000E-01 1.00800 0 + 23974 MEMB 127 POPC C39 CTL2 -0.180000 12.0110 0 + 23975 MEMB 127 POPC H9X HAL2 0.900000E-01 1.00800 0 + 23976 MEMB 127 POPC H9Y HAL2 0.900000E-01 1.00800 0 + 23977 MEMB 127 POPC C310 CTL2 -0.180000 12.0110 0 + 23978 MEMB 127 POPC H10X HAL2 0.900000E-01 1.00800 0 + 23979 MEMB 127 POPC H10Y HAL2 0.900000E-01 1.00800 0 + 23980 MEMB 127 POPC C311 CTL2 -0.180000 12.0110 0 + 23981 MEMB 127 POPC H11X HAL2 0.900000E-01 1.00800 0 + 23982 MEMB 127 POPC H11Y HAL2 0.900000E-01 1.00800 0 + 23983 MEMB 127 POPC C312 CTL2 -0.180000 12.0110 0 + 23984 MEMB 127 POPC H12X HAL2 0.900000E-01 1.00800 0 + 23985 MEMB 127 POPC H12Y HAL2 0.900000E-01 1.00800 0 + 23986 MEMB 127 POPC C313 CTL2 -0.180000 12.0110 0 + 23987 MEMB 127 POPC H13X HAL2 0.900000E-01 1.00800 0 + 23988 MEMB 127 POPC H13Y HAL2 0.900000E-01 1.00800 0 + 23989 MEMB 127 POPC C314 CTL2 -0.180000 12.0110 0 + 23990 MEMB 127 POPC H14X HAL2 0.900000E-01 1.00800 0 + 23991 MEMB 127 POPC H14Y HAL2 0.900000E-01 1.00800 0 + 23992 MEMB 127 POPC C315 CTL2 -0.180000 12.0110 0 + 23993 MEMB 127 POPC H15X HAL2 0.900000E-01 1.00800 0 + 23994 MEMB 127 POPC H15Y HAL2 0.900000E-01 1.00800 0 + 23995 MEMB 127 POPC C316 CTL3 -0.270000 12.0110 0 + 23996 MEMB 127 POPC H16X HAL3 0.900000E-01 1.00800 0 + 23997 MEMB 127 POPC H16Y HAL3 0.900000E-01 1.00800 0 + 23998 MEMB 127 POPC H16Z HAL3 0.900000E-01 1.00800 0 + 23999 MEMB 128 POPC N NTL -0.600000 14.0070 0 + 24000 MEMB 128 POPC C12 CTL2 -0.100000 12.0110 0 + 24001 MEMB 128 POPC H12A HL 0.250000 1.00800 0 + 24002 MEMB 128 POPC H12B HL 0.250000 1.00800 0 + 24003 MEMB 128 POPC C13 CTL5 -0.350000 12.0110 0 + 24004 MEMB 128 POPC H13A HL 0.250000 1.00800 0 + 24005 MEMB 128 POPC H13B HL 0.250000 1.00800 0 + 24006 MEMB 128 POPC H13C HL 0.250000 1.00800 0 + 24007 MEMB 128 POPC C14 CTL5 -0.350000 12.0110 0 + 24008 MEMB 128 POPC H14A HL 0.250000 1.00800 0 + 24009 MEMB 128 POPC H14B HL 0.250000 1.00800 0 + 24010 MEMB 128 POPC H14C HL 0.250000 1.00800 0 + 24011 MEMB 128 POPC C15 CTL5 -0.350000 12.0110 0 + 24012 MEMB 128 POPC H15A HL 0.250000 1.00800 0 + 24013 MEMB 128 POPC H15B HL 0.250000 1.00800 0 + 24014 MEMB 128 POPC H15C HL 0.250000 1.00800 0 + 24015 MEMB 128 POPC C11 CTL2 -0.800000E-01 12.0110 0 + 24016 MEMB 128 POPC H11A HAL2 0.900000E-01 1.00800 0 + 24017 MEMB 128 POPC H11B HAL2 0.900000E-01 1.00800 0 + 24018 MEMB 128 POPC P PL 1.50000 30.9740 0 + 24019 MEMB 128 POPC O13 O2L -0.780000 15.9994 0 + 24020 MEMB 128 POPC O14 O2L -0.780000 15.9994 0 + 24021 MEMB 128 POPC O12 OSLP -0.570000 15.9994 0 + 24022 MEMB 128 POPC O11 OSLP -0.570000 15.9994 0 + 24023 MEMB 128 POPC C1 CTL2 -0.800000E-01 12.0110 0 + 24024 MEMB 128 POPC HA HAL2 0.900000E-01 1.00800 0 + 24025 MEMB 128 POPC HB HAL2 0.900000E-01 1.00800 0 + 24026 MEMB 128 POPC C2 CTL1 0.170000 12.0110 0 + 24027 MEMB 128 POPC HS HAL1 0.900000E-01 1.00800 0 + 24028 MEMB 128 POPC O21 OSL -0.490000 15.9994 0 + 24029 MEMB 128 POPC C21 CL 0.900000 12.0110 0 + 24030 MEMB 128 POPC O22 OBL -0.630000 15.9994 0 + 24031 MEMB 128 POPC C22 CTL2 -0.220000 12.0110 0 + 24032 MEMB 128 POPC H2R HAL2 0.900000E-01 1.00800 0 + 24033 MEMB 128 POPC H2S HAL2 0.900000E-01 1.00800 0 + 24034 MEMB 128 POPC C3 CTL2 0.800000E-01 12.0110 0 + 24035 MEMB 128 POPC HX HAL2 0.900000E-01 1.00800 0 + 24036 MEMB 128 POPC HY HAL2 0.900000E-01 1.00800 0 + 24037 MEMB 128 POPC O31 OSL -0.490000 15.9994 0 + 24038 MEMB 128 POPC C31 CL 0.900000 12.0110 0 + 24039 MEMB 128 POPC O32 OBL -0.630000 15.9994 0 + 24040 MEMB 128 POPC C32 CTL2 -0.220000 12.0110 0 + 24041 MEMB 128 POPC H2X HAL2 0.900000E-01 1.00800 0 + 24042 MEMB 128 POPC H2Y HAL2 0.900000E-01 1.00800 0 + 24043 MEMB 128 POPC C23 CTL2 -0.180000 12.0110 0 + 24044 MEMB 128 POPC H3R HAL2 0.900000E-01 1.00800 0 + 24045 MEMB 128 POPC H3S HAL2 0.900000E-01 1.00800 0 + 24046 MEMB 128 POPC C24 CTL2 -0.180000 12.0110 0 + 24047 MEMB 128 POPC H4R HAL2 0.900000E-01 1.00800 0 + 24048 MEMB 128 POPC H4S HAL2 0.900000E-01 1.00800 0 + 24049 MEMB 128 POPC C25 CTL2 -0.180000 12.0110 0 + 24050 MEMB 128 POPC H5R HAL2 0.900000E-01 1.00800 0 + 24051 MEMB 128 POPC H5S HAL2 0.900000E-01 1.00800 0 + 24052 MEMB 128 POPC C26 CTL2 -0.180000 12.0110 0 + 24053 MEMB 128 POPC H6R HAL2 0.900000E-01 1.00800 0 + 24054 MEMB 128 POPC H6S HAL2 0.900000E-01 1.00800 0 + 24055 MEMB 128 POPC C27 CTL2 -0.180000 12.0110 0 + 24056 MEMB 128 POPC H7R HAL2 0.900000E-01 1.00800 0 + 24057 MEMB 128 POPC H7S HAL2 0.900000E-01 1.00800 0 + 24058 MEMB 128 POPC C28 CTL2 -0.180000 12.0110 0 + 24059 MEMB 128 POPC H8R HAL2 0.900000E-01 1.00800 0 + 24060 MEMB 128 POPC H8S HAL2 0.900000E-01 1.00800 0 + 24061 MEMB 128 POPC C29 CEL1 -0.150000 12.0110 0 + 24062 MEMB 128 POPC H91 HEL1 0.150000 1.00800 0 + 24063 MEMB 128 POPC C210 CEL1 -0.150000 12.0110 0 + 24064 MEMB 128 POPC H101 HEL1 0.150000 1.00800 0 + 24065 MEMB 128 POPC C211 CTL2 -0.180000 12.0110 0 + 24066 MEMB 128 POPC H11R HAL2 0.900000E-01 1.00800 0 + 24067 MEMB 128 POPC H11S HAL2 0.900000E-01 1.00800 0 + 24068 MEMB 128 POPC C212 CTL2 -0.180000 12.0110 0 + 24069 MEMB 128 POPC H12R HAL2 0.900000E-01 1.00800 0 + 24070 MEMB 128 POPC H12S HAL2 0.900000E-01 1.00800 0 + 24071 MEMB 128 POPC C213 CTL2 -0.180000 12.0110 0 + 24072 MEMB 128 POPC H13R HAL2 0.900000E-01 1.00800 0 + 24073 MEMB 128 POPC H13S HAL2 0.900000E-01 1.00800 0 + 24074 MEMB 128 POPC C214 CTL2 -0.180000 12.0110 0 + 24075 MEMB 128 POPC H14R HAL2 0.900000E-01 1.00800 0 + 24076 MEMB 128 POPC H14S HAL2 0.900000E-01 1.00800 0 + 24077 MEMB 128 POPC C215 CTL2 -0.180000 12.0110 0 + 24078 MEMB 128 POPC H15R HAL2 0.900000E-01 1.00800 0 + 24079 MEMB 128 POPC H15S HAL2 0.900000E-01 1.00800 0 + 24080 MEMB 128 POPC C216 CTL2 -0.180000 12.0110 0 + 24081 MEMB 128 POPC H16R HAL2 0.900000E-01 1.00800 0 + 24082 MEMB 128 POPC H16S HAL2 0.900000E-01 1.00800 0 + 24083 MEMB 128 POPC C217 CTL2 -0.180000 12.0110 0 + 24084 MEMB 128 POPC H17R HAL2 0.900000E-01 1.00800 0 + 24085 MEMB 128 POPC H17S HAL2 0.900000E-01 1.00800 0 + 24086 MEMB 128 POPC C218 CTL3 -0.270000 12.0110 0 + 24087 MEMB 128 POPC H18R HAL3 0.900000E-01 1.00800 0 + 24088 MEMB 128 POPC H18S HAL3 0.900000E-01 1.00800 0 + 24089 MEMB 128 POPC H18T HAL3 0.900000E-01 1.00800 0 + 24090 MEMB 128 POPC C33 CTL2 -0.180000 12.0110 0 + 24091 MEMB 128 POPC H3X HAL2 0.900000E-01 1.00800 0 + 24092 MEMB 128 POPC H3Y HAL2 0.900000E-01 1.00800 0 + 24093 MEMB 128 POPC C34 CTL2 -0.180000 12.0110 0 + 24094 MEMB 128 POPC H4X HAL2 0.900000E-01 1.00800 0 + 24095 MEMB 128 POPC H4Y HAL2 0.900000E-01 1.00800 0 + 24096 MEMB 128 POPC C35 CTL2 -0.180000 12.0110 0 + 24097 MEMB 128 POPC H5X HAL2 0.900000E-01 1.00800 0 + 24098 MEMB 128 POPC H5Y HAL2 0.900000E-01 1.00800 0 + 24099 MEMB 128 POPC C36 CTL2 -0.180000 12.0110 0 + 24100 MEMB 128 POPC H6X HAL2 0.900000E-01 1.00800 0 + 24101 MEMB 128 POPC H6Y HAL2 0.900000E-01 1.00800 0 + 24102 MEMB 128 POPC C37 CTL2 -0.180000 12.0110 0 + 24103 MEMB 128 POPC H7X HAL2 0.900000E-01 1.00800 0 + 24104 MEMB 128 POPC H7Y HAL2 0.900000E-01 1.00800 0 + 24105 MEMB 128 POPC C38 CTL2 -0.180000 12.0110 0 + 24106 MEMB 128 POPC H8X HAL2 0.900000E-01 1.00800 0 + 24107 MEMB 128 POPC H8Y HAL2 0.900000E-01 1.00800 0 + 24108 MEMB 128 POPC C39 CTL2 -0.180000 12.0110 0 + 24109 MEMB 128 POPC H9X HAL2 0.900000E-01 1.00800 0 + 24110 MEMB 128 POPC H9Y HAL2 0.900000E-01 1.00800 0 + 24111 MEMB 128 POPC C310 CTL2 -0.180000 12.0110 0 + 24112 MEMB 128 POPC H10X HAL2 0.900000E-01 1.00800 0 + 24113 MEMB 128 POPC H10Y HAL2 0.900000E-01 1.00800 0 + 24114 MEMB 128 POPC C311 CTL2 -0.180000 12.0110 0 + 24115 MEMB 128 POPC H11X HAL2 0.900000E-01 1.00800 0 + 24116 MEMB 128 POPC H11Y HAL2 0.900000E-01 1.00800 0 + 24117 MEMB 128 POPC C312 CTL2 -0.180000 12.0110 0 + 24118 MEMB 128 POPC H12X HAL2 0.900000E-01 1.00800 0 + 24119 MEMB 128 POPC H12Y HAL2 0.900000E-01 1.00800 0 + 24120 MEMB 128 POPC C313 CTL2 -0.180000 12.0110 0 + 24121 MEMB 128 POPC H13X HAL2 0.900000E-01 1.00800 0 + 24122 MEMB 128 POPC H13Y HAL2 0.900000E-01 1.00800 0 + 24123 MEMB 128 POPC C314 CTL2 -0.180000 12.0110 0 + 24124 MEMB 128 POPC H14X HAL2 0.900000E-01 1.00800 0 + 24125 MEMB 128 POPC H14Y HAL2 0.900000E-01 1.00800 0 + 24126 MEMB 128 POPC C315 CTL2 -0.180000 12.0110 0 + 24127 MEMB 128 POPC H15X HAL2 0.900000E-01 1.00800 0 + 24128 MEMB 128 POPC H15Y HAL2 0.900000E-01 1.00800 0 + 24129 MEMB 128 POPC C316 CTL3 -0.270000 12.0110 0 + 24130 MEMB 128 POPC H16X HAL3 0.900000E-01 1.00800 0 + 24131 MEMB 128 POPC H16Y HAL3 0.900000E-01 1.00800 0 + 24132 MEMB 128 POPC H16Z HAL3 0.900000E-01 1.00800 0 + 24133 MEMB 129 POPC N NTL -0.600000 14.0070 0 + 24134 MEMB 129 POPC C12 CTL2 -0.100000 12.0110 0 + 24135 MEMB 129 POPC H12A HL 0.250000 1.00800 0 + 24136 MEMB 129 POPC H12B HL 0.250000 1.00800 0 + 24137 MEMB 129 POPC C13 CTL5 -0.350000 12.0110 0 + 24138 MEMB 129 POPC H13A HL 0.250000 1.00800 0 + 24139 MEMB 129 POPC H13B HL 0.250000 1.00800 0 + 24140 MEMB 129 POPC H13C HL 0.250000 1.00800 0 + 24141 MEMB 129 POPC C14 CTL5 -0.350000 12.0110 0 + 24142 MEMB 129 POPC H14A HL 0.250000 1.00800 0 + 24143 MEMB 129 POPC H14B HL 0.250000 1.00800 0 + 24144 MEMB 129 POPC H14C HL 0.250000 1.00800 0 + 24145 MEMB 129 POPC C15 CTL5 -0.350000 12.0110 0 + 24146 MEMB 129 POPC H15A HL 0.250000 1.00800 0 + 24147 MEMB 129 POPC H15B HL 0.250000 1.00800 0 + 24148 MEMB 129 POPC H15C HL 0.250000 1.00800 0 + 24149 MEMB 129 POPC C11 CTL2 -0.800000E-01 12.0110 0 + 24150 MEMB 129 POPC H11A HAL2 0.900000E-01 1.00800 0 + 24151 MEMB 129 POPC H11B HAL2 0.900000E-01 1.00800 0 + 24152 MEMB 129 POPC P PL 1.50000 30.9740 0 + 24153 MEMB 129 POPC O13 O2L -0.780000 15.9994 0 + 24154 MEMB 129 POPC O14 O2L -0.780000 15.9994 0 + 24155 MEMB 129 POPC O12 OSLP -0.570000 15.9994 0 + 24156 MEMB 129 POPC O11 OSLP -0.570000 15.9994 0 + 24157 MEMB 129 POPC C1 CTL2 -0.800000E-01 12.0110 0 + 24158 MEMB 129 POPC HA HAL2 0.900000E-01 1.00800 0 + 24159 MEMB 129 POPC HB HAL2 0.900000E-01 1.00800 0 + 24160 MEMB 129 POPC C2 CTL1 0.170000 12.0110 0 + 24161 MEMB 129 POPC HS HAL1 0.900000E-01 1.00800 0 + 24162 MEMB 129 POPC O21 OSL -0.490000 15.9994 0 + 24163 MEMB 129 POPC C21 CL 0.900000 12.0110 0 + 24164 MEMB 129 POPC O22 OBL -0.630000 15.9994 0 + 24165 MEMB 129 POPC C22 CTL2 -0.220000 12.0110 0 + 24166 MEMB 129 POPC H2R HAL2 0.900000E-01 1.00800 0 + 24167 MEMB 129 POPC H2S HAL2 0.900000E-01 1.00800 0 + 24168 MEMB 129 POPC C3 CTL2 0.800000E-01 12.0110 0 + 24169 MEMB 129 POPC HX HAL2 0.900000E-01 1.00800 0 + 24170 MEMB 129 POPC HY HAL2 0.900000E-01 1.00800 0 + 24171 MEMB 129 POPC O31 OSL -0.490000 15.9994 0 + 24172 MEMB 129 POPC C31 CL 0.900000 12.0110 0 + 24173 MEMB 129 POPC O32 OBL -0.630000 15.9994 0 + 24174 MEMB 129 POPC C32 CTL2 -0.220000 12.0110 0 + 24175 MEMB 129 POPC H2X HAL2 0.900000E-01 1.00800 0 + 24176 MEMB 129 POPC H2Y HAL2 0.900000E-01 1.00800 0 + 24177 MEMB 129 POPC C23 CTL2 -0.180000 12.0110 0 + 24178 MEMB 129 POPC H3R HAL2 0.900000E-01 1.00800 0 + 24179 MEMB 129 POPC H3S HAL2 0.900000E-01 1.00800 0 + 24180 MEMB 129 POPC C24 CTL2 -0.180000 12.0110 0 + 24181 MEMB 129 POPC H4R HAL2 0.900000E-01 1.00800 0 + 24182 MEMB 129 POPC H4S HAL2 0.900000E-01 1.00800 0 + 24183 MEMB 129 POPC C25 CTL2 -0.180000 12.0110 0 + 24184 MEMB 129 POPC H5R HAL2 0.900000E-01 1.00800 0 + 24185 MEMB 129 POPC H5S HAL2 0.900000E-01 1.00800 0 + 24186 MEMB 129 POPC C26 CTL2 -0.180000 12.0110 0 + 24187 MEMB 129 POPC H6R HAL2 0.900000E-01 1.00800 0 + 24188 MEMB 129 POPC H6S HAL2 0.900000E-01 1.00800 0 + 24189 MEMB 129 POPC C27 CTL2 -0.180000 12.0110 0 + 24190 MEMB 129 POPC H7R HAL2 0.900000E-01 1.00800 0 + 24191 MEMB 129 POPC H7S HAL2 0.900000E-01 1.00800 0 + 24192 MEMB 129 POPC C28 CTL2 -0.180000 12.0110 0 + 24193 MEMB 129 POPC H8R HAL2 0.900000E-01 1.00800 0 + 24194 MEMB 129 POPC H8S HAL2 0.900000E-01 1.00800 0 + 24195 MEMB 129 POPC C29 CEL1 -0.150000 12.0110 0 + 24196 MEMB 129 POPC H91 HEL1 0.150000 1.00800 0 + 24197 MEMB 129 POPC C210 CEL1 -0.150000 12.0110 0 + 24198 MEMB 129 POPC H101 HEL1 0.150000 1.00800 0 + 24199 MEMB 129 POPC C211 CTL2 -0.180000 12.0110 0 + 24200 MEMB 129 POPC H11R HAL2 0.900000E-01 1.00800 0 + 24201 MEMB 129 POPC H11S HAL2 0.900000E-01 1.00800 0 + 24202 MEMB 129 POPC C212 CTL2 -0.180000 12.0110 0 + 24203 MEMB 129 POPC H12R HAL2 0.900000E-01 1.00800 0 + 24204 MEMB 129 POPC H12S HAL2 0.900000E-01 1.00800 0 + 24205 MEMB 129 POPC C213 CTL2 -0.180000 12.0110 0 + 24206 MEMB 129 POPC H13R HAL2 0.900000E-01 1.00800 0 + 24207 MEMB 129 POPC H13S HAL2 0.900000E-01 1.00800 0 + 24208 MEMB 129 POPC C214 CTL2 -0.180000 12.0110 0 + 24209 MEMB 129 POPC H14R HAL2 0.900000E-01 1.00800 0 + 24210 MEMB 129 POPC H14S HAL2 0.900000E-01 1.00800 0 + 24211 MEMB 129 POPC C215 CTL2 -0.180000 12.0110 0 + 24212 MEMB 129 POPC H15R HAL2 0.900000E-01 1.00800 0 + 24213 MEMB 129 POPC H15S HAL2 0.900000E-01 1.00800 0 + 24214 MEMB 129 POPC C216 CTL2 -0.180000 12.0110 0 + 24215 MEMB 129 POPC H16R HAL2 0.900000E-01 1.00800 0 + 24216 MEMB 129 POPC H16S HAL2 0.900000E-01 1.00800 0 + 24217 MEMB 129 POPC C217 CTL2 -0.180000 12.0110 0 + 24218 MEMB 129 POPC H17R HAL2 0.900000E-01 1.00800 0 + 24219 MEMB 129 POPC H17S HAL2 0.900000E-01 1.00800 0 + 24220 MEMB 129 POPC C218 CTL3 -0.270000 12.0110 0 + 24221 MEMB 129 POPC H18R HAL3 0.900000E-01 1.00800 0 + 24222 MEMB 129 POPC H18S HAL3 0.900000E-01 1.00800 0 + 24223 MEMB 129 POPC H18T HAL3 0.900000E-01 1.00800 0 + 24224 MEMB 129 POPC C33 CTL2 -0.180000 12.0110 0 + 24225 MEMB 129 POPC H3X HAL2 0.900000E-01 1.00800 0 + 24226 MEMB 129 POPC H3Y HAL2 0.900000E-01 1.00800 0 + 24227 MEMB 129 POPC C34 CTL2 -0.180000 12.0110 0 + 24228 MEMB 129 POPC H4X HAL2 0.900000E-01 1.00800 0 + 24229 MEMB 129 POPC H4Y HAL2 0.900000E-01 1.00800 0 + 24230 MEMB 129 POPC C35 CTL2 -0.180000 12.0110 0 + 24231 MEMB 129 POPC H5X HAL2 0.900000E-01 1.00800 0 + 24232 MEMB 129 POPC H5Y HAL2 0.900000E-01 1.00800 0 + 24233 MEMB 129 POPC C36 CTL2 -0.180000 12.0110 0 + 24234 MEMB 129 POPC H6X HAL2 0.900000E-01 1.00800 0 + 24235 MEMB 129 POPC H6Y HAL2 0.900000E-01 1.00800 0 + 24236 MEMB 129 POPC C37 CTL2 -0.180000 12.0110 0 + 24237 MEMB 129 POPC H7X HAL2 0.900000E-01 1.00800 0 + 24238 MEMB 129 POPC H7Y HAL2 0.900000E-01 1.00800 0 + 24239 MEMB 129 POPC C38 CTL2 -0.180000 12.0110 0 + 24240 MEMB 129 POPC H8X HAL2 0.900000E-01 1.00800 0 + 24241 MEMB 129 POPC H8Y HAL2 0.900000E-01 1.00800 0 + 24242 MEMB 129 POPC C39 CTL2 -0.180000 12.0110 0 + 24243 MEMB 129 POPC H9X HAL2 0.900000E-01 1.00800 0 + 24244 MEMB 129 POPC H9Y HAL2 0.900000E-01 1.00800 0 + 24245 MEMB 129 POPC C310 CTL2 -0.180000 12.0110 0 + 24246 MEMB 129 POPC H10X HAL2 0.900000E-01 1.00800 0 + 24247 MEMB 129 POPC H10Y HAL2 0.900000E-01 1.00800 0 + 24248 MEMB 129 POPC C311 CTL2 -0.180000 12.0110 0 + 24249 MEMB 129 POPC H11X HAL2 0.900000E-01 1.00800 0 + 24250 MEMB 129 POPC H11Y HAL2 0.900000E-01 1.00800 0 + 24251 MEMB 129 POPC C312 CTL2 -0.180000 12.0110 0 + 24252 MEMB 129 POPC H12X HAL2 0.900000E-01 1.00800 0 + 24253 MEMB 129 POPC H12Y HAL2 0.900000E-01 1.00800 0 + 24254 MEMB 129 POPC C313 CTL2 -0.180000 12.0110 0 + 24255 MEMB 129 POPC H13X HAL2 0.900000E-01 1.00800 0 + 24256 MEMB 129 POPC H13Y HAL2 0.900000E-01 1.00800 0 + 24257 MEMB 129 POPC C314 CTL2 -0.180000 12.0110 0 + 24258 MEMB 129 POPC H14X HAL2 0.900000E-01 1.00800 0 + 24259 MEMB 129 POPC H14Y HAL2 0.900000E-01 1.00800 0 + 24260 MEMB 129 POPC C315 CTL2 -0.180000 12.0110 0 + 24261 MEMB 129 POPC H15X HAL2 0.900000E-01 1.00800 0 + 24262 MEMB 129 POPC H15Y HAL2 0.900000E-01 1.00800 0 + 24263 MEMB 129 POPC C316 CTL3 -0.270000 12.0110 0 + 24264 MEMB 129 POPC H16X HAL3 0.900000E-01 1.00800 0 + 24265 MEMB 129 POPC H16Y HAL3 0.900000E-01 1.00800 0 + 24266 MEMB 129 POPC H16Z HAL3 0.900000E-01 1.00800 0 + 24267 TIP3 1 TIP3 OH2 OT -0.834000 15.9994 0 + 24268 TIP3 1 TIP3 H1 HT 0.417000 1.00800 0 + 24269 TIP3 1 TIP3 H2 HT 0.417000 1.00800 0 + 24270 TIP3 2 TIP3 OH2 OT -0.834000 15.9994 0 + 24271 TIP3 2 TIP3 H1 HT 0.417000 1.00800 0 + 24272 TIP3 2 TIP3 H2 HT 0.417000 1.00800 0 + 24273 TIP3 3 TIP3 OH2 OT -0.834000 15.9994 0 + 24274 TIP3 3 TIP3 H1 HT 0.417000 1.00800 0 + 24275 TIP3 3 TIP3 H2 HT 0.417000 1.00800 0 + 24276 TIP3 4 TIP3 OH2 OT -0.834000 15.9994 0 + 24277 TIP3 4 TIP3 H1 HT 0.417000 1.00800 0 + 24278 TIP3 4 TIP3 H2 HT 0.417000 1.00800 0 + 24279 TIP3 5 TIP3 OH2 OT -0.834000 15.9994 0 + 24280 TIP3 5 TIP3 H1 HT 0.417000 1.00800 0 + 24281 TIP3 5 TIP3 H2 HT 0.417000 1.00800 0 + 24282 TIP3 6 TIP3 OH2 OT -0.834000 15.9994 0 + 24283 TIP3 6 TIP3 H1 HT 0.417000 1.00800 0 + 24284 TIP3 6 TIP3 H2 HT 0.417000 1.00800 0 + 24285 TIP3 7 TIP3 OH2 OT -0.834000 15.9994 0 + 24286 TIP3 7 TIP3 H1 HT 0.417000 1.00800 0 + 24287 TIP3 7 TIP3 H2 HT 0.417000 1.00800 0 + 24288 TIP3 8 TIP3 OH2 OT -0.834000 15.9994 0 + 24289 TIP3 8 TIP3 H1 HT 0.417000 1.00800 0 + 24290 TIP3 8 TIP3 H2 HT 0.417000 1.00800 0 + 24291 TIP3 9 TIP3 OH2 OT -0.834000 15.9994 0 + 24292 TIP3 9 TIP3 H1 HT 0.417000 1.00800 0 + 24293 TIP3 9 TIP3 H2 HT 0.417000 1.00800 0 + 24294 TIP3 10 TIP3 OH2 OT -0.834000 15.9994 0 + 24295 TIP3 10 TIP3 H1 HT 0.417000 1.00800 0 + 24296 TIP3 10 TIP3 H2 HT 0.417000 1.00800 0 + 24297 TIP3 11 TIP3 OH2 OT -0.834000 15.9994 0 + 24298 TIP3 11 TIP3 H1 HT 0.417000 1.00800 0 + 24299 TIP3 11 TIP3 H2 HT 0.417000 1.00800 0 + 24300 TIP3 12 TIP3 OH2 OT -0.834000 15.9994 0 + 24301 TIP3 12 TIP3 H1 HT 0.417000 1.00800 0 + 24302 TIP3 12 TIP3 H2 HT 0.417000 1.00800 0 + 24303 TIP3 13 TIP3 OH2 OT -0.834000 15.9994 0 + 24304 TIP3 13 TIP3 H1 HT 0.417000 1.00800 0 + 24305 TIP3 13 TIP3 H2 HT 0.417000 1.00800 0 + 24306 TIP3 14 TIP3 OH2 OT -0.834000 15.9994 0 + 24307 TIP3 14 TIP3 H1 HT 0.417000 1.00800 0 + 24308 TIP3 14 TIP3 H2 HT 0.417000 1.00800 0 + 24309 TIP3 15 TIP3 OH2 OT -0.834000 15.9994 0 + 24310 TIP3 15 TIP3 H1 HT 0.417000 1.00800 0 + 24311 TIP3 15 TIP3 H2 HT 0.417000 1.00800 0 + 24312 TIP3 16 TIP3 OH2 OT -0.834000 15.9994 0 + 24313 TIP3 16 TIP3 H1 HT 0.417000 1.00800 0 + 24314 TIP3 16 TIP3 H2 HT 0.417000 1.00800 0 + 24315 TIP3 17 TIP3 OH2 OT -0.834000 15.9994 0 + 24316 TIP3 17 TIP3 H1 HT 0.417000 1.00800 0 + 24317 TIP3 17 TIP3 H2 HT 0.417000 1.00800 0 + 24318 TIP3 18 TIP3 OH2 OT -0.834000 15.9994 0 + 24319 TIP3 18 TIP3 H1 HT 0.417000 1.00800 0 + 24320 TIP3 18 TIP3 H2 HT 0.417000 1.00800 0 + 24321 TIP3 19 TIP3 OH2 OT -0.834000 15.9994 0 + 24322 TIP3 19 TIP3 H1 HT 0.417000 1.00800 0 + 24323 TIP3 19 TIP3 H2 HT 0.417000 1.00800 0 + 24324 TIP3 20 TIP3 OH2 OT -0.834000 15.9994 0 + 24325 TIP3 20 TIP3 H1 HT 0.417000 1.00800 0 + 24326 TIP3 20 TIP3 H2 HT 0.417000 1.00800 0 + 24327 TIP3 21 TIP3 OH2 OT -0.834000 15.9994 0 + 24328 TIP3 21 TIP3 H1 HT 0.417000 1.00800 0 + 24329 TIP3 21 TIP3 H2 HT 0.417000 1.00800 0 + 24330 TIP3 22 TIP3 OH2 OT -0.834000 15.9994 0 + 24331 TIP3 22 TIP3 H1 HT 0.417000 1.00800 0 + 24332 TIP3 22 TIP3 H2 HT 0.417000 1.00800 0 + 24333 TIP3 23 TIP3 OH2 OT -0.834000 15.9994 0 + 24334 TIP3 23 TIP3 H1 HT 0.417000 1.00800 0 + 24335 TIP3 23 TIP3 H2 HT 0.417000 1.00800 0 + 24336 TIP3 24 TIP3 OH2 OT -0.834000 15.9994 0 + 24337 TIP3 24 TIP3 H1 HT 0.417000 1.00800 0 + 24338 TIP3 24 TIP3 H2 HT 0.417000 1.00800 0 + 24339 TIP3 25 TIP3 OH2 OT -0.834000 15.9994 0 + 24340 TIP3 25 TIP3 H1 HT 0.417000 1.00800 0 + 24341 TIP3 25 TIP3 H2 HT 0.417000 1.00800 0 + 24342 TIP3 26 TIP3 OH2 OT -0.834000 15.9994 0 + 24343 TIP3 26 TIP3 H1 HT 0.417000 1.00800 0 + 24344 TIP3 26 TIP3 H2 HT 0.417000 1.00800 0 + 24345 TIP3 27 TIP3 OH2 OT -0.834000 15.9994 0 + 24346 TIP3 27 TIP3 H1 HT 0.417000 1.00800 0 + 24347 TIP3 27 TIP3 H2 HT 0.417000 1.00800 0 + 24348 TIP3 28 TIP3 OH2 OT -0.834000 15.9994 0 + 24349 TIP3 28 TIP3 H1 HT 0.417000 1.00800 0 + 24350 TIP3 28 TIP3 H2 HT 0.417000 1.00800 0 + 24351 TIP3 29 TIP3 OH2 OT -0.834000 15.9994 0 + 24352 TIP3 29 TIP3 H1 HT 0.417000 1.00800 0 + 24353 TIP3 29 TIP3 H2 HT 0.417000 1.00800 0 + 24354 TIP3 30 TIP3 OH2 OT -0.834000 15.9994 0 + 24355 TIP3 30 TIP3 H1 HT 0.417000 1.00800 0 + 24356 TIP3 30 TIP3 H2 HT 0.417000 1.00800 0 + 24357 TIP3 31 TIP3 OH2 OT -0.834000 15.9994 0 + 24358 TIP3 31 TIP3 H1 HT 0.417000 1.00800 0 + 24359 TIP3 31 TIP3 H2 HT 0.417000 1.00800 0 + 24360 TIP3 32 TIP3 OH2 OT -0.834000 15.9994 0 + 24361 TIP3 32 TIP3 H1 HT 0.417000 1.00800 0 + 24362 TIP3 32 TIP3 H2 HT 0.417000 1.00800 0 + 24363 TIP3 33 TIP3 OH2 OT -0.834000 15.9994 0 + 24364 TIP3 33 TIP3 H1 HT 0.417000 1.00800 0 + 24365 TIP3 33 TIP3 H2 HT 0.417000 1.00800 0 + 24366 TIP3 34 TIP3 OH2 OT -0.834000 15.9994 0 + 24367 TIP3 34 TIP3 H1 HT 0.417000 1.00800 0 + 24368 TIP3 34 TIP3 H2 HT 0.417000 1.00800 0 + 24369 TIP3 35 TIP3 OH2 OT -0.834000 15.9994 0 + 24370 TIP3 35 TIP3 H1 HT 0.417000 1.00800 0 + 24371 TIP3 35 TIP3 H2 HT 0.417000 1.00800 0 + 24372 TIP3 36 TIP3 OH2 OT -0.834000 15.9994 0 + 24373 TIP3 36 TIP3 H1 HT 0.417000 1.00800 0 + 24374 TIP3 36 TIP3 H2 HT 0.417000 1.00800 0 + 24375 TIP3 37 TIP3 OH2 OT -0.834000 15.9994 0 + 24376 TIP3 37 TIP3 H1 HT 0.417000 1.00800 0 + 24377 TIP3 37 TIP3 H2 HT 0.417000 1.00800 0 + 24378 TIP3 38 TIP3 OH2 OT -0.834000 15.9994 0 + 24379 TIP3 38 TIP3 H1 HT 0.417000 1.00800 0 + 24380 TIP3 38 TIP3 H2 HT 0.417000 1.00800 0 + 24381 TIP3 39 TIP3 OH2 OT -0.834000 15.9994 0 + 24382 TIP3 39 TIP3 H1 HT 0.417000 1.00800 0 + 24383 TIP3 39 TIP3 H2 HT 0.417000 1.00800 0 + 24384 TIP3 40 TIP3 OH2 OT -0.834000 15.9994 0 + 24385 TIP3 40 TIP3 H1 HT 0.417000 1.00800 0 + 24386 TIP3 40 TIP3 H2 HT 0.417000 1.00800 0 + 24387 TIP3 41 TIP3 OH2 OT -0.834000 15.9994 0 + 24388 TIP3 41 TIP3 H1 HT 0.417000 1.00800 0 + 24389 TIP3 41 TIP3 H2 HT 0.417000 1.00800 0 + 24390 TIP3 42 TIP3 OH2 OT -0.834000 15.9994 0 + 24391 TIP3 42 TIP3 H1 HT 0.417000 1.00800 0 + 24392 TIP3 42 TIP3 H2 HT 0.417000 1.00800 0 + 24393 TIP3 43 TIP3 OH2 OT -0.834000 15.9994 0 + 24394 TIP3 43 TIP3 H1 HT 0.417000 1.00800 0 + 24395 TIP3 43 TIP3 H2 HT 0.417000 1.00800 0 + 24396 TIP3 44 TIP3 OH2 OT -0.834000 15.9994 0 + 24397 TIP3 44 TIP3 H1 HT 0.417000 1.00800 0 + 24398 TIP3 44 TIP3 H2 HT 0.417000 1.00800 0 + 24399 TIP3 45 TIP3 OH2 OT -0.834000 15.9994 0 + 24400 TIP3 45 TIP3 H1 HT 0.417000 1.00800 0 + 24401 TIP3 45 TIP3 H2 HT 0.417000 1.00800 0 + 24402 TIP3 46 TIP3 OH2 OT -0.834000 15.9994 0 + 24403 TIP3 46 TIP3 H1 HT 0.417000 1.00800 0 + 24404 TIP3 46 TIP3 H2 HT 0.417000 1.00800 0 + 24405 TIP3 47 TIP3 OH2 OT -0.834000 15.9994 0 + 24406 TIP3 47 TIP3 H1 HT 0.417000 1.00800 0 + 24407 TIP3 47 TIP3 H2 HT 0.417000 1.00800 0 + 24408 TIP3 48 TIP3 OH2 OT -0.834000 15.9994 0 + 24409 TIP3 48 TIP3 H1 HT 0.417000 1.00800 0 + 24410 TIP3 48 TIP3 H2 HT 0.417000 1.00800 0 + 24411 TIP3 49 TIP3 OH2 OT -0.834000 15.9994 0 + 24412 TIP3 49 TIP3 H1 HT 0.417000 1.00800 0 + 24413 TIP3 49 TIP3 H2 HT 0.417000 1.00800 0 + 24414 TIP3 50 TIP3 OH2 OT -0.834000 15.9994 0 + 24415 TIP3 50 TIP3 H1 HT 0.417000 1.00800 0 + 24416 TIP3 50 TIP3 H2 HT 0.417000 1.00800 0 + 24417 TIP3 51 TIP3 OH2 OT -0.834000 15.9994 0 + 24418 TIP3 51 TIP3 H1 HT 0.417000 1.00800 0 + 24419 TIP3 51 TIP3 H2 HT 0.417000 1.00800 0 + 24420 TIP3 52 TIP3 OH2 OT -0.834000 15.9994 0 + 24421 TIP3 52 TIP3 H1 HT 0.417000 1.00800 0 + 24422 TIP3 52 TIP3 H2 HT 0.417000 1.00800 0 + 24423 TIP3 53 TIP3 OH2 OT -0.834000 15.9994 0 + 24424 TIP3 53 TIP3 H1 HT 0.417000 1.00800 0 + 24425 TIP3 53 TIP3 H2 HT 0.417000 1.00800 0 + 24426 TIP3 54 TIP3 OH2 OT -0.834000 15.9994 0 + 24427 TIP3 54 TIP3 H1 HT 0.417000 1.00800 0 + 24428 TIP3 54 TIP3 H2 HT 0.417000 1.00800 0 + 24429 TIP3 55 TIP3 OH2 OT -0.834000 15.9994 0 + 24430 TIP3 55 TIP3 H1 HT 0.417000 1.00800 0 + 24431 TIP3 55 TIP3 H2 HT 0.417000 1.00800 0 + 24432 TIP3 56 TIP3 OH2 OT -0.834000 15.9994 0 + 24433 TIP3 56 TIP3 H1 HT 0.417000 1.00800 0 + 24434 TIP3 56 TIP3 H2 HT 0.417000 1.00800 0 + 24435 TIP3 57 TIP3 OH2 OT -0.834000 15.9994 0 + 24436 TIP3 57 TIP3 H1 HT 0.417000 1.00800 0 + 24437 TIP3 57 TIP3 H2 HT 0.417000 1.00800 0 + 24438 TIP3 58 TIP3 OH2 OT -0.834000 15.9994 0 + 24439 TIP3 58 TIP3 H1 HT 0.417000 1.00800 0 + 24440 TIP3 58 TIP3 H2 HT 0.417000 1.00800 0 + 24441 TIP3 59 TIP3 OH2 OT -0.834000 15.9994 0 + 24442 TIP3 59 TIP3 H1 HT 0.417000 1.00800 0 + 24443 TIP3 59 TIP3 H2 HT 0.417000 1.00800 0 + 24444 TIP3 60 TIP3 OH2 OT -0.834000 15.9994 0 + 24445 TIP3 60 TIP3 H1 HT 0.417000 1.00800 0 + 24446 TIP3 60 TIP3 H2 HT 0.417000 1.00800 0 + 24447 TIP3 61 TIP3 OH2 OT -0.834000 15.9994 0 + 24448 TIP3 61 TIP3 H1 HT 0.417000 1.00800 0 + 24449 TIP3 61 TIP3 H2 HT 0.417000 1.00800 0 + 24450 TIP3 62 TIP3 OH2 OT -0.834000 15.9994 0 + 24451 TIP3 62 TIP3 H1 HT 0.417000 1.00800 0 + 24452 TIP3 62 TIP3 H2 HT 0.417000 1.00800 0 + 24453 TIP3 63 TIP3 OH2 OT -0.834000 15.9994 0 + 24454 TIP3 63 TIP3 H1 HT 0.417000 1.00800 0 + 24455 TIP3 63 TIP3 H2 HT 0.417000 1.00800 0 + 24456 TIP3 64 TIP3 OH2 OT -0.834000 15.9994 0 + 24457 TIP3 64 TIP3 H1 HT 0.417000 1.00800 0 + 24458 TIP3 64 TIP3 H2 HT 0.417000 1.00800 0 + 24459 TIP3 65 TIP3 OH2 OT -0.834000 15.9994 0 + 24460 TIP3 65 TIP3 H1 HT 0.417000 1.00800 0 + 24461 TIP3 65 TIP3 H2 HT 0.417000 1.00800 0 + 24462 TIP3 66 TIP3 OH2 OT -0.834000 15.9994 0 + 24463 TIP3 66 TIP3 H1 HT 0.417000 1.00800 0 + 24464 TIP3 66 TIP3 H2 HT 0.417000 1.00800 0 + 24465 TIP3 67 TIP3 OH2 OT -0.834000 15.9994 0 + 24466 TIP3 67 TIP3 H1 HT 0.417000 1.00800 0 + 24467 TIP3 67 TIP3 H2 HT 0.417000 1.00800 0 + 24468 TIP3 68 TIP3 OH2 OT -0.834000 15.9994 0 + 24469 TIP3 68 TIP3 H1 HT 0.417000 1.00800 0 + 24470 TIP3 68 TIP3 H2 HT 0.417000 1.00800 0 + 24471 TIP3 69 TIP3 OH2 OT -0.834000 15.9994 0 + 24472 TIP3 69 TIP3 H1 HT 0.417000 1.00800 0 + 24473 TIP3 69 TIP3 H2 HT 0.417000 1.00800 0 + 24474 TIP3 70 TIP3 OH2 OT -0.834000 15.9994 0 + 24475 TIP3 70 TIP3 H1 HT 0.417000 1.00800 0 + 24476 TIP3 70 TIP3 H2 HT 0.417000 1.00800 0 + 24477 TIP3 71 TIP3 OH2 OT -0.834000 15.9994 0 + 24478 TIP3 71 TIP3 H1 HT 0.417000 1.00800 0 + 24479 TIP3 71 TIP3 H2 HT 0.417000 1.00800 0 + 24480 TIP3 72 TIP3 OH2 OT -0.834000 15.9994 0 + 24481 TIP3 72 TIP3 H1 HT 0.417000 1.00800 0 + 24482 TIP3 72 TIP3 H2 HT 0.417000 1.00800 0 + 24483 TIP3 73 TIP3 OH2 OT -0.834000 15.9994 0 + 24484 TIP3 73 TIP3 H1 HT 0.417000 1.00800 0 + 24485 TIP3 73 TIP3 H2 HT 0.417000 1.00800 0 + 24486 TIP3 74 TIP3 OH2 OT -0.834000 15.9994 0 + 24487 TIP3 74 TIP3 H1 HT 0.417000 1.00800 0 + 24488 TIP3 74 TIP3 H2 HT 0.417000 1.00800 0 + 24489 TIP3 75 TIP3 OH2 OT -0.834000 15.9994 0 + 24490 TIP3 75 TIP3 H1 HT 0.417000 1.00800 0 + 24491 TIP3 75 TIP3 H2 HT 0.417000 1.00800 0 + 24492 TIP3 76 TIP3 OH2 OT -0.834000 15.9994 0 + 24493 TIP3 76 TIP3 H1 HT 0.417000 1.00800 0 + 24494 TIP3 76 TIP3 H2 HT 0.417000 1.00800 0 + 24495 TIP3 77 TIP3 OH2 OT -0.834000 15.9994 0 + 24496 TIP3 77 TIP3 H1 HT 0.417000 1.00800 0 + 24497 TIP3 77 TIP3 H2 HT 0.417000 1.00800 0 + 24498 TIP3 78 TIP3 OH2 OT -0.834000 15.9994 0 + 24499 TIP3 78 TIP3 H1 HT 0.417000 1.00800 0 + 24500 TIP3 78 TIP3 H2 HT 0.417000 1.00800 0 + 24501 TIP3 79 TIP3 OH2 OT -0.834000 15.9994 0 + 24502 TIP3 79 TIP3 H1 HT 0.417000 1.00800 0 + 24503 TIP3 79 TIP3 H2 HT 0.417000 1.00800 0 + 24504 TIP3 80 TIP3 OH2 OT -0.834000 15.9994 0 + 24505 TIP3 80 TIP3 H1 HT 0.417000 1.00800 0 + 24506 TIP3 80 TIP3 H2 HT 0.417000 1.00800 0 + 24507 TIP3 81 TIP3 OH2 OT -0.834000 15.9994 0 + 24508 TIP3 81 TIP3 H1 HT 0.417000 1.00800 0 + 24509 TIP3 81 TIP3 H2 HT 0.417000 1.00800 0 + 24510 TIP3 82 TIP3 OH2 OT -0.834000 15.9994 0 + 24511 TIP3 82 TIP3 H1 HT 0.417000 1.00800 0 + 24512 TIP3 82 TIP3 H2 HT 0.417000 1.00800 0 + 24513 TIP3 83 TIP3 OH2 OT -0.834000 15.9994 0 + 24514 TIP3 83 TIP3 H1 HT 0.417000 1.00800 0 + 24515 TIP3 83 TIP3 H2 HT 0.417000 1.00800 0 + 24516 TIP3 84 TIP3 OH2 OT -0.834000 15.9994 0 + 24517 TIP3 84 TIP3 H1 HT 0.417000 1.00800 0 + 24518 TIP3 84 TIP3 H2 HT 0.417000 1.00800 0 + 24519 TIP3 85 TIP3 OH2 OT -0.834000 15.9994 0 + 24520 TIP3 85 TIP3 H1 HT 0.417000 1.00800 0 + 24521 TIP3 85 TIP3 H2 HT 0.417000 1.00800 0 + 24522 TIP3 86 TIP3 OH2 OT -0.834000 15.9994 0 + 24523 TIP3 86 TIP3 H1 HT 0.417000 1.00800 0 + 24524 TIP3 86 TIP3 H2 HT 0.417000 1.00800 0 + 24525 TIP3 87 TIP3 OH2 OT -0.834000 15.9994 0 + 24526 TIP3 87 TIP3 H1 HT 0.417000 1.00800 0 + 24527 TIP3 87 TIP3 H2 HT 0.417000 1.00800 0 + 24528 TIP3 88 TIP3 OH2 OT -0.834000 15.9994 0 + 24529 TIP3 88 TIP3 H1 HT 0.417000 1.00800 0 + 24530 TIP3 88 TIP3 H2 HT 0.417000 1.00800 0 + 24531 TIP3 89 TIP3 OH2 OT -0.834000 15.9994 0 + 24532 TIP3 89 TIP3 H1 HT 0.417000 1.00800 0 + 24533 TIP3 89 TIP3 H2 HT 0.417000 1.00800 0 + 24534 TIP3 90 TIP3 OH2 OT -0.834000 15.9994 0 + 24535 TIP3 90 TIP3 H1 HT 0.417000 1.00800 0 + 24536 TIP3 90 TIP3 H2 HT 0.417000 1.00800 0 + 24537 TIP3 91 TIP3 OH2 OT -0.834000 15.9994 0 + 24538 TIP3 91 TIP3 H1 HT 0.417000 1.00800 0 + 24539 TIP3 91 TIP3 H2 HT 0.417000 1.00800 0 + 24540 TIP3 92 TIP3 OH2 OT -0.834000 15.9994 0 + 24541 TIP3 92 TIP3 H1 HT 0.417000 1.00800 0 + 24542 TIP3 92 TIP3 H2 HT 0.417000 1.00800 0 + 24543 TIP3 93 TIP3 OH2 OT -0.834000 15.9994 0 + 24544 TIP3 93 TIP3 H1 HT 0.417000 1.00800 0 + 24545 TIP3 93 TIP3 H2 HT 0.417000 1.00800 0 + 24546 TIP3 94 TIP3 OH2 OT -0.834000 15.9994 0 + 24547 TIP3 94 TIP3 H1 HT 0.417000 1.00800 0 + 24548 TIP3 94 TIP3 H2 HT 0.417000 1.00800 0 + 24549 TIP3 95 TIP3 OH2 OT -0.834000 15.9994 0 + 24550 TIP3 95 TIP3 H1 HT 0.417000 1.00800 0 + 24551 TIP3 95 TIP3 H2 HT 0.417000 1.00800 0 + 24552 TIP3 96 TIP3 OH2 OT -0.834000 15.9994 0 + 24553 TIP3 96 TIP3 H1 HT 0.417000 1.00800 0 + 24554 TIP3 96 TIP3 H2 HT 0.417000 1.00800 0 + 24555 TIP3 97 TIP3 OH2 OT -0.834000 15.9994 0 + 24556 TIP3 97 TIP3 H1 HT 0.417000 1.00800 0 + 24557 TIP3 97 TIP3 H2 HT 0.417000 1.00800 0 + 24558 TIP3 98 TIP3 OH2 OT -0.834000 15.9994 0 + 24559 TIP3 98 TIP3 H1 HT 0.417000 1.00800 0 + 24560 TIP3 98 TIP3 H2 HT 0.417000 1.00800 0 + 24561 TIP3 99 TIP3 OH2 OT -0.834000 15.9994 0 + 24562 TIP3 99 TIP3 H1 HT 0.417000 1.00800 0 + 24563 TIP3 99 TIP3 H2 HT 0.417000 1.00800 0 + 24564 TIP3 100 TIP3 OH2 OT -0.834000 15.9994 0 + 24565 TIP3 100 TIP3 H1 HT 0.417000 1.00800 0 + 24566 TIP3 100 TIP3 H2 HT 0.417000 1.00800 0 + 24567 TIP3 101 TIP3 OH2 OT -0.834000 15.9994 0 + 24568 TIP3 101 TIP3 H1 HT 0.417000 1.00800 0 + 24569 TIP3 101 TIP3 H2 HT 0.417000 1.00800 0 + 24570 TIP3 102 TIP3 OH2 OT -0.834000 15.9994 0 + 24571 TIP3 102 TIP3 H1 HT 0.417000 1.00800 0 + 24572 TIP3 102 TIP3 H2 HT 0.417000 1.00800 0 + 24573 TIP3 103 TIP3 OH2 OT -0.834000 15.9994 0 + 24574 TIP3 103 TIP3 H1 HT 0.417000 1.00800 0 + 24575 TIP3 103 TIP3 H2 HT 0.417000 1.00800 0 + 24576 TIP3 104 TIP3 OH2 OT -0.834000 15.9994 0 + 24577 TIP3 104 TIP3 H1 HT 0.417000 1.00800 0 + 24578 TIP3 104 TIP3 H2 HT 0.417000 1.00800 0 + 24579 TIP3 105 TIP3 OH2 OT -0.834000 15.9994 0 + 24580 TIP3 105 TIP3 H1 HT 0.417000 1.00800 0 + 24581 TIP3 105 TIP3 H2 HT 0.417000 1.00800 0 + 24582 TIP3 106 TIP3 OH2 OT -0.834000 15.9994 0 + 24583 TIP3 106 TIP3 H1 HT 0.417000 1.00800 0 + 24584 TIP3 106 TIP3 H2 HT 0.417000 1.00800 0 + 24585 TIP3 107 TIP3 OH2 OT -0.834000 15.9994 0 + 24586 TIP3 107 TIP3 H1 HT 0.417000 1.00800 0 + 24587 TIP3 107 TIP3 H2 HT 0.417000 1.00800 0 + 24588 TIP3 108 TIP3 OH2 OT -0.834000 15.9994 0 + 24589 TIP3 108 TIP3 H1 HT 0.417000 1.00800 0 + 24590 TIP3 108 TIP3 H2 HT 0.417000 1.00800 0 + 24591 TIP3 109 TIP3 OH2 OT -0.834000 15.9994 0 + 24592 TIP3 109 TIP3 H1 HT 0.417000 1.00800 0 + 24593 TIP3 109 TIP3 H2 HT 0.417000 1.00800 0 + 24594 TIP3 110 TIP3 OH2 OT -0.834000 15.9994 0 + 24595 TIP3 110 TIP3 H1 HT 0.417000 1.00800 0 + 24596 TIP3 110 TIP3 H2 HT 0.417000 1.00800 0 + 24597 TIP3 111 TIP3 OH2 OT -0.834000 15.9994 0 + 24598 TIP3 111 TIP3 H1 HT 0.417000 1.00800 0 + 24599 TIP3 111 TIP3 H2 HT 0.417000 1.00800 0 + 24600 TIP3 112 TIP3 OH2 OT -0.834000 15.9994 0 + 24601 TIP3 112 TIP3 H1 HT 0.417000 1.00800 0 + 24602 TIP3 112 TIP3 H2 HT 0.417000 1.00800 0 + 24603 TIP3 113 TIP3 OH2 OT -0.834000 15.9994 0 + 24604 TIP3 113 TIP3 H1 HT 0.417000 1.00800 0 + 24605 TIP3 113 TIP3 H2 HT 0.417000 1.00800 0 + 24606 TIP3 114 TIP3 OH2 OT -0.834000 15.9994 0 + 24607 TIP3 114 TIP3 H1 HT 0.417000 1.00800 0 + 24608 TIP3 114 TIP3 H2 HT 0.417000 1.00800 0 + 24609 TIP3 115 TIP3 OH2 OT -0.834000 15.9994 0 + 24610 TIP3 115 TIP3 H1 HT 0.417000 1.00800 0 + 24611 TIP3 115 TIP3 H2 HT 0.417000 1.00800 0 + 24612 TIP3 116 TIP3 OH2 OT -0.834000 15.9994 0 + 24613 TIP3 116 TIP3 H1 HT 0.417000 1.00800 0 + 24614 TIP3 116 TIP3 H2 HT 0.417000 1.00800 0 + 24615 TIP3 117 TIP3 OH2 OT -0.834000 15.9994 0 + 24616 TIP3 117 TIP3 H1 HT 0.417000 1.00800 0 + 24617 TIP3 117 TIP3 H2 HT 0.417000 1.00800 0 + 24618 TIP3 118 TIP3 OH2 OT -0.834000 15.9994 0 + 24619 TIP3 118 TIP3 H1 HT 0.417000 1.00800 0 + 24620 TIP3 118 TIP3 H2 HT 0.417000 1.00800 0 + 24621 TIP3 119 TIP3 OH2 OT -0.834000 15.9994 0 + 24622 TIP3 119 TIP3 H1 HT 0.417000 1.00800 0 + 24623 TIP3 119 TIP3 H2 HT 0.417000 1.00800 0 + 24624 TIP3 120 TIP3 OH2 OT -0.834000 15.9994 0 + 24625 TIP3 120 TIP3 H1 HT 0.417000 1.00800 0 + 24626 TIP3 120 TIP3 H2 HT 0.417000 1.00800 0 + 24627 TIP3 121 TIP3 OH2 OT -0.834000 15.9994 0 + 24628 TIP3 121 TIP3 H1 HT 0.417000 1.00800 0 + 24629 TIP3 121 TIP3 H2 HT 0.417000 1.00800 0 + 24630 TIP3 122 TIP3 OH2 OT -0.834000 15.9994 0 + 24631 TIP3 122 TIP3 H1 HT 0.417000 1.00800 0 + 24632 TIP3 122 TIP3 H2 HT 0.417000 1.00800 0 + 24633 TIP3 123 TIP3 OH2 OT -0.834000 15.9994 0 + 24634 TIP3 123 TIP3 H1 HT 0.417000 1.00800 0 + 24635 TIP3 123 TIP3 H2 HT 0.417000 1.00800 0 + 24636 TIP3 124 TIP3 OH2 OT -0.834000 15.9994 0 + 24637 TIP3 124 TIP3 H1 HT 0.417000 1.00800 0 + 24638 TIP3 124 TIP3 H2 HT 0.417000 1.00800 0 + 24639 TIP3 125 TIP3 OH2 OT -0.834000 15.9994 0 + 24640 TIP3 125 TIP3 H1 HT 0.417000 1.00800 0 + 24641 TIP3 125 TIP3 H2 HT 0.417000 1.00800 0 + 24642 TIP3 126 TIP3 OH2 OT -0.834000 15.9994 0 + 24643 TIP3 126 TIP3 H1 HT 0.417000 1.00800 0 + 24644 TIP3 126 TIP3 H2 HT 0.417000 1.00800 0 + 24645 TIP3 127 TIP3 OH2 OT -0.834000 15.9994 0 + 24646 TIP3 127 TIP3 H1 HT 0.417000 1.00800 0 + 24647 TIP3 127 TIP3 H2 HT 0.417000 1.00800 0 + 24648 TIP3 128 TIP3 OH2 OT -0.834000 15.9994 0 + 24649 TIP3 128 TIP3 H1 HT 0.417000 1.00800 0 + 24650 TIP3 128 TIP3 H2 HT 0.417000 1.00800 0 + 24651 TIP3 129 TIP3 OH2 OT -0.834000 15.9994 0 + 24652 TIP3 129 TIP3 H1 HT 0.417000 1.00800 0 + 24653 TIP3 129 TIP3 H2 HT 0.417000 1.00800 0 + 24654 TIP3 130 TIP3 OH2 OT -0.834000 15.9994 0 + 24655 TIP3 130 TIP3 H1 HT 0.417000 1.00800 0 + 24656 TIP3 130 TIP3 H2 HT 0.417000 1.00800 0 + 24657 TIP3 131 TIP3 OH2 OT -0.834000 15.9994 0 + 24658 TIP3 131 TIP3 H1 HT 0.417000 1.00800 0 + 24659 TIP3 131 TIP3 H2 HT 0.417000 1.00800 0 + 24660 TIP3 132 TIP3 OH2 OT -0.834000 15.9994 0 + 24661 TIP3 132 TIP3 H1 HT 0.417000 1.00800 0 + 24662 TIP3 132 TIP3 H2 HT 0.417000 1.00800 0 + 24663 TIP3 133 TIP3 OH2 OT -0.834000 15.9994 0 + 24664 TIP3 133 TIP3 H1 HT 0.417000 1.00800 0 + 24665 TIP3 133 TIP3 H2 HT 0.417000 1.00800 0 + 24666 TIP3 134 TIP3 OH2 OT -0.834000 15.9994 0 + 24667 TIP3 134 TIP3 H1 HT 0.417000 1.00800 0 + 24668 TIP3 134 TIP3 H2 HT 0.417000 1.00800 0 + 24669 TIP3 135 TIP3 OH2 OT -0.834000 15.9994 0 + 24670 TIP3 135 TIP3 H1 HT 0.417000 1.00800 0 + 24671 TIP3 135 TIP3 H2 HT 0.417000 1.00800 0 + 24672 TIP3 136 TIP3 OH2 OT -0.834000 15.9994 0 + 24673 TIP3 136 TIP3 H1 HT 0.417000 1.00800 0 + 24674 TIP3 136 TIP3 H2 HT 0.417000 1.00800 0 + 24675 TIP3 137 TIP3 OH2 OT -0.834000 15.9994 0 + 24676 TIP3 137 TIP3 H1 HT 0.417000 1.00800 0 + 24677 TIP3 137 TIP3 H2 HT 0.417000 1.00800 0 + 24678 TIP3 138 TIP3 OH2 OT -0.834000 15.9994 0 + 24679 TIP3 138 TIP3 H1 HT 0.417000 1.00800 0 + 24680 TIP3 138 TIP3 H2 HT 0.417000 1.00800 0 + 24681 TIP3 139 TIP3 OH2 OT -0.834000 15.9994 0 + 24682 TIP3 139 TIP3 H1 HT 0.417000 1.00800 0 + 24683 TIP3 139 TIP3 H2 HT 0.417000 1.00800 0 + 24684 TIP3 140 TIP3 OH2 OT -0.834000 15.9994 0 + 24685 TIP3 140 TIP3 H1 HT 0.417000 1.00800 0 + 24686 TIP3 140 TIP3 H2 HT 0.417000 1.00800 0 + 24687 TIP3 141 TIP3 OH2 OT -0.834000 15.9994 0 + 24688 TIP3 141 TIP3 H1 HT 0.417000 1.00800 0 + 24689 TIP3 141 TIP3 H2 HT 0.417000 1.00800 0 + 24690 TIP3 142 TIP3 OH2 OT -0.834000 15.9994 0 + 24691 TIP3 142 TIP3 H1 HT 0.417000 1.00800 0 + 24692 TIP3 142 TIP3 H2 HT 0.417000 1.00800 0 + 24693 TIP3 143 TIP3 OH2 OT -0.834000 15.9994 0 + 24694 TIP3 143 TIP3 H1 HT 0.417000 1.00800 0 + 24695 TIP3 143 TIP3 H2 HT 0.417000 1.00800 0 + 24696 TIP3 144 TIP3 OH2 OT -0.834000 15.9994 0 + 24697 TIP3 144 TIP3 H1 HT 0.417000 1.00800 0 + 24698 TIP3 144 TIP3 H2 HT 0.417000 1.00800 0 + 24699 TIP3 145 TIP3 OH2 OT -0.834000 15.9994 0 + 24700 TIP3 145 TIP3 H1 HT 0.417000 1.00800 0 + 24701 TIP3 145 TIP3 H2 HT 0.417000 1.00800 0 + 24702 TIP3 146 TIP3 OH2 OT -0.834000 15.9994 0 + 24703 TIP3 146 TIP3 H1 HT 0.417000 1.00800 0 + 24704 TIP3 146 TIP3 H2 HT 0.417000 1.00800 0 + 24705 TIP3 147 TIP3 OH2 OT -0.834000 15.9994 0 + 24706 TIP3 147 TIP3 H1 HT 0.417000 1.00800 0 + 24707 TIP3 147 TIP3 H2 HT 0.417000 1.00800 0 + 24708 TIP3 148 TIP3 OH2 OT -0.834000 15.9994 0 + 24709 TIP3 148 TIP3 H1 HT 0.417000 1.00800 0 + 24710 TIP3 148 TIP3 H2 HT 0.417000 1.00800 0 + 24711 TIP3 149 TIP3 OH2 OT -0.834000 15.9994 0 + 24712 TIP3 149 TIP3 H1 HT 0.417000 1.00800 0 + 24713 TIP3 149 TIP3 H2 HT 0.417000 1.00800 0 + 24714 TIP3 150 TIP3 OH2 OT -0.834000 15.9994 0 + 24715 TIP3 150 TIP3 H1 HT 0.417000 1.00800 0 + 24716 TIP3 150 TIP3 H2 HT 0.417000 1.00800 0 + 24717 TIP3 151 TIP3 OH2 OT -0.834000 15.9994 0 + 24718 TIP3 151 TIP3 H1 HT 0.417000 1.00800 0 + 24719 TIP3 151 TIP3 H2 HT 0.417000 1.00800 0 + 24720 TIP3 152 TIP3 OH2 OT -0.834000 15.9994 0 + 24721 TIP3 152 TIP3 H1 HT 0.417000 1.00800 0 + 24722 TIP3 152 TIP3 H2 HT 0.417000 1.00800 0 + 24723 TIP3 153 TIP3 OH2 OT -0.834000 15.9994 0 + 24724 TIP3 153 TIP3 H1 HT 0.417000 1.00800 0 + 24725 TIP3 153 TIP3 H2 HT 0.417000 1.00800 0 + 24726 TIP3 154 TIP3 OH2 OT -0.834000 15.9994 0 + 24727 TIP3 154 TIP3 H1 HT 0.417000 1.00800 0 + 24728 TIP3 154 TIP3 H2 HT 0.417000 1.00800 0 + 24729 TIP3 155 TIP3 OH2 OT -0.834000 15.9994 0 + 24730 TIP3 155 TIP3 H1 HT 0.417000 1.00800 0 + 24731 TIP3 155 TIP3 H2 HT 0.417000 1.00800 0 + 24732 TIP3 156 TIP3 OH2 OT -0.834000 15.9994 0 + 24733 TIP3 156 TIP3 H1 HT 0.417000 1.00800 0 + 24734 TIP3 156 TIP3 H2 HT 0.417000 1.00800 0 + 24735 TIP3 157 TIP3 OH2 OT -0.834000 15.9994 0 + 24736 TIP3 157 TIP3 H1 HT 0.417000 1.00800 0 + 24737 TIP3 157 TIP3 H2 HT 0.417000 1.00800 0 + 24738 TIP3 158 TIP3 OH2 OT -0.834000 15.9994 0 + 24739 TIP3 158 TIP3 H1 HT 0.417000 1.00800 0 + 24740 TIP3 158 TIP3 H2 HT 0.417000 1.00800 0 + 24741 TIP3 159 TIP3 OH2 OT -0.834000 15.9994 0 + 24742 TIP3 159 TIP3 H1 HT 0.417000 1.00800 0 + 24743 TIP3 159 TIP3 H2 HT 0.417000 1.00800 0 + 24744 TIP3 160 TIP3 OH2 OT -0.834000 15.9994 0 + 24745 TIP3 160 TIP3 H1 HT 0.417000 1.00800 0 + 24746 TIP3 160 TIP3 H2 HT 0.417000 1.00800 0 + 24747 TIP3 161 TIP3 OH2 OT -0.834000 15.9994 0 + 24748 TIP3 161 TIP3 H1 HT 0.417000 1.00800 0 + 24749 TIP3 161 TIP3 H2 HT 0.417000 1.00800 0 + 24750 TIP3 162 TIP3 OH2 OT -0.834000 15.9994 0 + 24751 TIP3 162 TIP3 H1 HT 0.417000 1.00800 0 + 24752 TIP3 162 TIP3 H2 HT 0.417000 1.00800 0 + 24753 TIP3 163 TIP3 OH2 OT -0.834000 15.9994 0 + 24754 TIP3 163 TIP3 H1 HT 0.417000 1.00800 0 + 24755 TIP3 163 TIP3 H2 HT 0.417000 1.00800 0 + 24756 TIP3 164 TIP3 OH2 OT -0.834000 15.9994 0 + 24757 TIP3 164 TIP3 H1 HT 0.417000 1.00800 0 + 24758 TIP3 164 TIP3 H2 HT 0.417000 1.00800 0 + 24759 TIP3 165 TIP3 OH2 OT -0.834000 15.9994 0 + 24760 TIP3 165 TIP3 H1 HT 0.417000 1.00800 0 + 24761 TIP3 165 TIP3 H2 HT 0.417000 1.00800 0 + 24762 TIP3 166 TIP3 OH2 OT -0.834000 15.9994 0 + 24763 TIP3 166 TIP3 H1 HT 0.417000 1.00800 0 + 24764 TIP3 166 TIP3 H2 HT 0.417000 1.00800 0 + 24765 TIP3 167 TIP3 OH2 OT -0.834000 15.9994 0 + 24766 TIP3 167 TIP3 H1 HT 0.417000 1.00800 0 + 24767 TIP3 167 TIP3 H2 HT 0.417000 1.00800 0 + 24768 TIP3 168 TIP3 OH2 OT -0.834000 15.9994 0 + 24769 TIP3 168 TIP3 H1 HT 0.417000 1.00800 0 + 24770 TIP3 168 TIP3 H2 HT 0.417000 1.00800 0 + 24771 TIP3 169 TIP3 OH2 OT -0.834000 15.9994 0 + 24772 TIP3 169 TIP3 H1 HT 0.417000 1.00800 0 + 24773 TIP3 169 TIP3 H2 HT 0.417000 1.00800 0 + 24774 TIP3 170 TIP3 OH2 OT -0.834000 15.9994 0 + 24775 TIP3 170 TIP3 H1 HT 0.417000 1.00800 0 + 24776 TIP3 170 TIP3 H2 HT 0.417000 1.00800 0 + 24777 TIP3 171 TIP3 OH2 OT -0.834000 15.9994 0 + 24778 TIP3 171 TIP3 H1 HT 0.417000 1.00800 0 + 24779 TIP3 171 TIP3 H2 HT 0.417000 1.00800 0 + 24780 TIP3 172 TIP3 OH2 OT -0.834000 15.9994 0 + 24781 TIP3 172 TIP3 H1 HT 0.417000 1.00800 0 + 24782 TIP3 172 TIP3 H2 HT 0.417000 1.00800 0 + 24783 TIP3 173 TIP3 OH2 OT -0.834000 15.9994 0 + 24784 TIP3 173 TIP3 H1 HT 0.417000 1.00800 0 + 24785 TIP3 173 TIP3 H2 HT 0.417000 1.00800 0 + 24786 TIP3 174 TIP3 OH2 OT -0.834000 15.9994 0 + 24787 TIP3 174 TIP3 H1 HT 0.417000 1.00800 0 + 24788 TIP3 174 TIP3 H2 HT 0.417000 1.00800 0 + 24789 TIP3 175 TIP3 OH2 OT -0.834000 15.9994 0 + 24790 TIP3 175 TIP3 H1 HT 0.417000 1.00800 0 + 24791 TIP3 175 TIP3 H2 HT 0.417000 1.00800 0 + 24792 TIP3 176 TIP3 OH2 OT -0.834000 15.9994 0 + 24793 TIP3 176 TIP3 H1 HT 0.417000 1.00800 0 + 24794 TIP3 176 TIP3 H2 HT 0.417000 1.00800 0 + 24795 TIP3 177 TIP3 OH2 OT -0.834000 15.9994 0 + 24796 TIP3 177 TIP3 H1 HT 0.417000 1.00800 0 + 24797 TIP3 177 TIP3 H2 HT 0.417000 1.00800 0 + 24798 TIP3 178 TIP3 OH2 OT -0.834000 15.9994 0 + 24799 TIP3 178 TIP3 H1 HT 0.417000 1.00800 0 + 24800 TIP3 178 TIP3 H2 HT 0.417000 1.00800 0 + 24801 TIP3 179 TIP3 OH2 OT -0.834000 15.9994 0 + 24802 TIP3 179 TIP3 H1 HT 0.417000 1.00800 0 + 24803 TIP3 179 TIP3 H2 HT 0.417000 1.00800 0 + 24804 TIP3 180 TIP3 OH2 OT -0.834000 15.9994 0 + 24805 TIP3 180 TIP3 H1 HT 0.417000 1.00800 0 + 24806 TIP3 180 TIP3 H2 HT 0.417000 1.00800 0 + 24807 TIP3 181 TIP3 OH2 OT -0.834000 15.9994 0 + 24808 TIP3 181 TIP3 H1 HT 0.417000 1.00800 0 + 24809 TIP3 181 TIP3 H2 HT 0.417000 1.00800 0 + 24810 TIP3 182 TIP3 OH2 OT -0.834000 15.9994 0 + 24811 TIP3 182 TIP3 H1 HT 0.417000 1.00800 0 + 24812 TIP3 182 TIP3 H2 HT 0.417000 1.00800 0 + 24813 TIP3 183 TIP3 OH2 OT -0.834000 15.9994 0 + 24814 TIP3 183 TIP3 H1 HT 0.417000 1.00800 0 + 24815 TIP3 183 TIP3 H2 HT 0.417000 1.00800 0 + 24816 TIP3 184 TIP3 OH2 OT -0.834000 15.9994 0 + 24817 TIP3 184 TIP3 H1 HT 0.417000 1.00800 0 + 24818 TIP3 184 TIP3 H2 HT 0.417000 1.00800 0 + 24819 TIP3 185 TIP3 OH2 OT -0.834000 15.9994 0 + 24820 TIP3 185 TIP3 H1 HT 0.417000 1.00800 0 + 24821 TIP3 185 TIP3 H2 HT 0.417000 1.00800 0 + 24822 TIP3 186 TIP3 OH2 OT -0.834000 15.9994 0 + 24823 TIP3 186 TIP3 H1 HT 0.417000 1.00800 0 + 24824 TIP3 186 TIP3 H2 HT 0.417000 1.00800 0 + 24825 TIP3 187 TIP3 OH2 OT -0.834000 15.9994 0 + 24826 TIP3 187 TIP3 H1 HT 0.417000 1.00800 0 + 24827 TIP3 187 TIP3 H2 HT 0.417000 1.00800 0 + 24828 TIP3 188 TIP3 OH2 OT -0.834000 15.9994 0 + 24829 TIP3 188 TIP3 H1 HT 0.417000 1.00800 0 + 24830 TIP3 188 TIP3 H2 HT 0.417000 1.00800 0 + 24831 TIP3 189 TIP3 OH2 OT -0.834000 15.9994 0 + 24832 TIP3 189 TIP3 H1 HT 0.417000 1.00800 0 + 24833 TIP3 189 TIP3 H2 HT 0.417000 1.00800 0 + 24834 TIP3 190 TIP3 OH2 OT -0.834000 15.9994 0 + 24835 TIP3 190 TIP3 H1 HT 0.417000 1.00800 0 + 24836 TIP3 190 TIP3 H2 HT 0.417000 1.00800 0 + 24837 TIP3 191 TIP3 OH2 OT -0.834000 15.9994 0 + 24838 TIP3 191 TIP3 H1 HT 0.417000 1.00800 0 + 24839 TIP3 191 TIP3 H2 HT 0.417000 1.00800 0 + 24840 TIP3 192 TIP3 OH2 OT -0.834000 15.9994 0 + 24841 TIP3 192 TIP3 H1 HT 0.417000 1.00800 0 + 24842 TIP3 192 TIP3 H2 HT 0.417000 1.00800 0 + 24843 TIP3 193 TIP3 OH2 OT -0.834000 15.9994 0 + 24844 TIP3 193 TIP3 H1 HT 0.417000 1.00800 0 + 24845 TIP3 193 TIP3 H2 HT 0.417000 1.00800 0 + 24846 TIP3 194 TIP3 OH2 OT -0.834000 15.9994 0 + 24847 TIP3 194 TIP3 H1 HT 0.417000 1.00800 0 + 24848 TIP3 194 TIP3 H2 HT 0.417000 1.00800 0 + 24849 TIP3 195 TIP3 OH2 OT -0.834000 15.9994 0 + 24850 TIP3 195 TIP3 H1 HT 0.417000 1.00800 0 + 24851 TIP3 195 TIP3 H2 HT 0.417000 1.00800 0 + 24852 TIP3 196 TIP3 OH2 OT -0.834000 15.9994 0 + 24853 TIP3 196 TIP3 H1 HT 0.417000 1.00800 0 + 24854 TIP3 196 TIP3 H2 HT 0.417000 1.00800 0 + 24855 TIP3 197 TIP3 OH2 OT -0.834000 15.9994 0 + 24856 TIP3 197 TIP3 H1 HT 0.417000 1.00800 0 + 24857 TIP3 197 TIP3 H2 HT 0.417000 1.00800 0 + 24858 TIP3 198 TIP3 OH2 OT -0.834000 15.9994 0 + 24859 TIP3 198 TIP3 H1 HT 0.417000 1.00800 0 + 24860 TIP3 198 TIP3 H2 HT 0.417000 1.00800 0 + 24861 TIP3 199 TIP3 OH2 OT -0.834000 15.9994 0 + 24862 TIP3 199 TIP3 H1 HT 0.417000 1.00800 0 + 24863 TIP3 199 TIP3 H2 HT 0.417000 1.00800 0 + 24864 TIP3 200 TIP3 OH2 OT -0.834000 15.9994 0 + 24865 TIP3 200 TIP3 H1 HT 0.417000 1.00800 0 + 24866 TIP3 200 TIP3 H2 HT 0.417000 1.00800 0 + 24867 TIP3 201 TIP3 OH2 OT -0.834000 15.9994 0 + 24868 TIP3 201 TIP3 H1 HT 0.417000 1.00800 0 + 24869 TIP3 201 TIP3 H2 HT 0.417000 1.00800 0 + 24870 TIP3 202 TIP3 OH2 OT -0.834000 15.9994 0 + 24871 TIP3 202 TIP3 H1 HT 0.417000 1.00800 0 + 24872 TIP3 202 TIP3 H2 HT 0.417000 1.00800 0 + 24873 TIP3 203 TIP3 OH2 OT -0.834000 15.9994 0 + 24874 TIP3 203 TIP3 H1 HT 0.417000 1.00800 0 + 24875 TIP3 203 TIP3 H2 HT 0.417000 1.00800 0 + 24876 TIP3 204 TIP3 OH2 OT -0.834000 15.9994 0 + 24877 TIP3 204 TIP3 H1 HT 0.417000 1.00800 0 + 24878 TIP3 204 TIP3 H2 HT 0.417000 1.00800 0 + 24879 TIP3 205 TIP3 OH2 OT -0.834000 15.9994 0 + 24880 TIP3 205 TIP3 H1 HT 0.417000 1.00800 0 + 24881 TIP3 205 TIP3 H2 HT 0.417000 1.00800 0 + 24882 TIP3 206 TIP3 OH2 OT -0.834000 15.9994 0 + 24883 TIP3 206 TIP3 H1 HT 0.417000 1.00800 0 + 24884 TIP3 206 TIP3 H2 HT 0.417000 1.00800 0 + 24885 TIP3 207 TIP3 OH2 OT -0.834000 15.9994 0 + 24886 TIP3 207 TIP3 H1 HT 0.417000 1.00800 0 + 24887 TIP3 207 TIP3 H2 HT 0.417000 1.00800 0 + 24888 TIP3 208 TIP3 OH2 OT -0.834000 15.9994 0 + 24889 TIP3 208 TIP3 H1 HT 0.417000 1.00800 0 + 24890 TIP3 208 TIP3 H2 HT 0.417000 1.00800 0 + 24891 TIP3 209 TIP3 OH2 OT -0.834000 15.9994 0 + 24892 TIP3 209 TIP3 H1 HT 0.417000 1.00800 0 + 24893 TIP3 209 TIP3 H2 HT 0.417000 1.00800 0 + 24894 TIP3 210 TIP3 OH2 OT -0.834000 15.9994 0 + 24895 TIP3 210 TIP3 H1 HT 0.417000 1.00800 0 + 24896 TIP3 210 TIP3 H2 HT 0.417000 1.00800 0 + 24897 TIP3 211 TIP3 OH2 OT -0.834000 15.9994 0 + 24898 TIP3 211 TIP3 H1 HT 0.417000 1.00800 0 + 24899 TIP3 211 TIP3 H2 HT 0.417000 1.00800 0 + 24900 TIP3 212 TIP3 OH2 OT -0.834000 15.9994 0 + 24901 TIP3 212 TIP3 H1 HT 0.417000 1.00800 0 + 24902 TIP3 212 TIP3 H2 HT 0.417000 1.00800 0 + 24903 TIP3 213 TIP3 OH2 OT -0.834000 15.9994 0 + 24904 TIP3 213 TIP3 H1 HT 0.417000 1.00800 0 + 24905 TIP3 213 TIP3 H2 HT 0.417000 1.00800 0 + 24906 TIP3 214 TIP3 OH2 OT -0.834000 15.9994 0 + 24907 TIP3 214 TIP3 H1 HT 0.417000 1.00800 0 + 24908 TIP3 214 TIP3 H2 HT 0.417000 1.00800 0 + 24909 TIP3 215 TIP3 OH2 OT -0.834000 15.9994 0 + 24910 TIP3 215 TIP3 H1 HT 0.417000 1.00800 0 + 24911 TIP3 215 TIP3 H2 HT 0.417000 1.00800 0 + 24912 TIP3 216 TIP3 OH2 OT -0.834000 15.9994 0 + 24913 TIP3 216 TIP3 H1 HT 0.417000 1.00800 0 + 24914 TIP3 216 TIP3 H2 HT 0.417000 1.00800 0 + 24915 TIP3 217 TIP3 OH2 OT -0.834000 15.9994 0 + 24916 TIP3 217 TIP3 H1 HT 0.417000 1.00800 0 + 24917 TIP3 217 TIP3 H2 HT 0.417000 1.00800 0 + 24918 TIP3 218 TIP3 OH2 OT -0.834000 15.9994 0 + 24919 TIP3 218 TIP3 H1 HT 0.417000 1.00800 0 + 24920 TIP3 218 TIP3 H2 HT 0.417000 1.00800 0 + 24921 TIP3 219 TIP3 OH2 OT -0.834000 15.9994 0 + 24922 TIP3 219 TIP3 H1 HT 0.417000 1.00800 0 + 24923 TIP3 219 TIP3 H2 HT 0.417000 1.00800 0 + 24924 TIP3 220 TIP3 OH2 OT -0.834000 15.9994 0 + 24925 TIP3 220 TIP3 H1 HT 0.417000 1.00800 0 + 24926 TIP3 220 TIP3 H2 HT 0.417000 1.00800 0 + 24927 TIP3 221 TIP3 OH2 OT -0.834000 15.9994 0 + 24928 TIP3 221 TIP3 H1 HT 0.417000 1.00800 0 + 24929 TIP3 221 TIP3 H2 HT 0.417000 1.00800 0 + 24930 TIP3 222 TIP3 OH2 OT -0.834000 15.9994 0 + 24931 TIP3 222 TIP3 H1 HT 0.417000 1.00800 0 + 24932 TIP3 222 TIP3 H2 HT 0.417000 1.00800 0 + 24933 TIP3 223 TIP3 OH2 OT -0.834000 15.9994 0 + 24934 TIP3 223 TIP3 H1 HT 0.417000 1.00800 0 + 24935 TIP3 223 TIP3 H2 HT 0.417000 1.00800 0 + 24936 TIP3 224 TIP3 OH2 OT -0.834000 15.9994 0 + 24937 TIP3 224 TIP3 H1 HT 0.417000 1.00800 0 + 24938 TIP3 224 TIP3 H2 HT 0.417000 1.00800 0 + 24939 TIP3 225 TIP3 OH2 OT -0.834000 15.9994 0 + 24940 TIP3 225 TIP3 H1 HT 0.417000 1.00800 0 + 24941 TIP3 225 TIP3 H2 HT 0.417000 1.00800 0 + 24942 TIP3 226 TIP3 OH2 OT -0.834000 15.9994 0 + 24943 TIP3 226 TIP3 H1 HT 0.417000 1.00800 0 + 24944 TIP3 226 TIP3 H2 HT 0.417000 1.00800 0 + 24945 TIP3 227 TIP3 OH2 OT -0.834000 15.9994 0 + 24946 TIP3 227 TIP3 H1 HT 0.417000 1.00800 0 + 24947 TIP3 227 TIP3 H2 HT 0.417000 1.00800 0 + 24948 TIP3 228 TIP3 OH2 OT -0.834000 15.9994 0 + 24949 TIP3 228 TIP3 H1 HT 0.417000 1.00800 0 + 24950 TIP3 228 TIP3 H2 HT 0.417000 1.00800 0 + 24951 TIP3 229 TIP3 OH2 OT -0.834000 15.9994 0 + 24952 TIP3 229 TIP3 H1 HT 0.417000 1.00800 0 + 24953 TIP3 229 TIP3 H2 HT 0.417000 1.00800 0 + 24954 TIP3 230 TIP3 OH2 OT -0.834000 15.9994 0 + 24955 TIP3 230 TIP3 H1 HT 0.417000 1.00800 0 + 24956 TIP3 230 TIP3 H2 HT 0.417000 1.00800 0 + 24957 TIP3 231 TIP3 OH2 OT -0.834000 15.9994 0 + 24958 TIP3 231 TIP3 H1 HT 0.417000 1.00800 0 + 24959 TIP3 231 TIP3 H2 HT 0.417000 1.00800 0 + 24960 TIP3 232 TIP3 OH2 OT -0.834000 15.9994 0 + 24961 TIP3 232 TIP3 H1 HT 0.417000 1.00800 0 + 24962 TIP3 232 TIP3 H2 HT 0.417000 1.00800 0 + 24963 TIP3 233 TIP3 OH2 OT -0.834000 15.9994 0 + 24964 TIP3 233 TIP3 H1 HT 0.417000 1.00800 0 + 24965 TIP3 233 TIP3 H2 HT 0.417000 1.00800 0 + 24966 TIP3 234 TIP3 OH2 OT -0.834000 15.9994 0 + 24967 TIP3 234 TIP3 H1 HT 0.417000 1.00800 0 + 24968 TIP3 234 TIP3 H2 HT 0.417000 1.00800 0 + 24969 TIP3 235 TIP3 OH2 OT -0.834000 15.9994 0 + 24970 TIP3 235 TIP3 H1 HT 0.417000 1.00800 0 + 24971 TIP3 235 TIP3 H2 HT 0.417000 1.00800 0 + 24972 TIP3 236 TIP3 OH2 OT -0.834000 15.9994 0 + 24973 TIP3 236 TIP3 H1 HT 0.417000 1.00800 0 + 24974 TIP3 236 TIP3 H2 HT 0.417000 1.00800 0 + 24975 TIP3 237 TIP3 OH2 OT -0.834000 15.9994 0 + 24976 TIP3 237 TIP3 H1 HT 0.417000 1.00800 0 + 24977 TIP3 237 TIP3 H2 HT 0.417000 1.00800 0 + 24978 TIP3 238 TIP3 OH2 OT -0.834000 15.9994 0 + 24979 TIP3 238 TIP3 H1 HT 0.417000 1.00800 0 + 24980 TIP3 238 TIP3 H2 HT 0.417000 1.00800 0 + 24981 TIP3 239 TIP3 OH2 OT -0.834000 15.9994 0 + 24982 TIP3 239 TIP3 H1 HT 0.417000 1.00800 0 + 24983 TIP3 239 TIP3 H2 HT 0.417000 1.00800 0 + 24984 TIP3 240 TIP3 OH2 OT -0.834000 15.9994 0 + 24985 TIP3 240 TIP3 H1 HT 0.417000 1.00800 0 + 24986 TIP3 240 TIP3 H2 HT 0.417000 1.00800 0 + 24987 TIP3 241 TIP3 OH2 OT -0.834000 15.9994 0 + 24988 TIP3 241 TIP3 H1 HT 0.417000 1.00800 0 + 24989 TIP3 241 TIP3 H2 HT 0.417000 1.00800 0 + 24990 TIP3 242 TIP3 OH2 OT -0.834000 15.9994 0 + 24991 TIP3 242 TIP3 H1 HT 0.417000 1.00800 0 + 24992 TIP3 242 TIP3 H2 HT 0.417000 1.00800 0 + 24993 TIP3 243 TIP3 OH2 OT -0.834000 15.9994 0 + 24994 TIP3 243 TIP3 H1 HT 0.417000 1.00800 0 + 24995 TIP3 243 TIP3 H2 HT 0.417000 1.00800 0 + 24996 TIP3 244 TIP3 OH2 OT -0.834000 15.9994 0 + 24997 TIP3 244 TIP3 H1 HT 0.417000 1.00800 0 + 24998 TIP3 244 TIP3 H2 HT 0.417000 1.00800 0 + 24999 TIP3 245 TIP3 OH2 OT -0.834000 15.9994 0 + 25000 TIP3 245 TIP3 H1 HT 0.417000 1.00800 0 + 25001 TIP3 245 TIP3 H2 HT 0.417000 1.00800 0 + 25002 TIP3 246 TIP3 OH2 OT -0.834000 15.9994 0 + 25003 TIP3 246 TIP3 H1 HT 0.417000 1.00800 0 + 25004 TIP3 246 TIP3 H2 HT 0.417000 1.00800 0 + 25005 TIP3 247 TIP3 OH2 OT -0.834000 15.9994 0 + 25006 TIP3 247 TIP3 H1 HT 0.417000 1.00800 0 + 25007 TIP3 247 TIP3 H2 HT 0.417000 1.00800 0 + 25008 TIP3 248 TIP3 OH2 OT -0.834000 15.9994 0 + 25009 TIP3 248 TIP3 H1 HT 0.417000 1.00800 0 + 25010 TIP3 248 TIP3 H2 HT 0.417000 1.00800 0 + 25011 TIP3 249 TIP3 OH2 OT -0.834000 15.9994 0 + 25012 TIP3 249 TIP3 H1 HT 0.417000 1.00800 0 + 25013 TIP3 249 TIP3 H2 HT 0.417000 1.00800 0 + 25014 TIP3 250 TIP3 OH2 OT -0.834000 15.9994 0 + 25015 TIP3 250 TIP3 H1 HT 0.417000 1.00800 0 + 25016 TIP3 250 TIP3 H2 HT 0.417000 1.00800 0 + 25017 TIP3 251 TIP3 OH2 OT -0.834000 15.9994 0 + 25018 TIP3 251 TIP3 H1 HT 0.417000 1.00800 0 + 25019 TIP3 251 TIP3 H2 HT 0.417000 1.00800 0 + 25020 TIP3 252 TIP3 OH2 OT -0.834000 15.9994 0 + 25021 TIP3 252 TIP3 H1 HT 0.417000 1.00800 0 + 25022 TIP3 252 TIP3 H2 HT 0.417000 1.00800 0 + 25023 TIP3 253 TIP3 OH2 OT -0.834000 15.9994 0 + 25024 TIP3 253 TIP3 H1 HT 0.417000 1.00800 0 + 25025 TIP3 253 TIP3 H2 HT 0.417000 1.00800 0 + 25026 TIP3 254 TIP3 OH2 OT -0.834000 15.9994 0 + 25027 TIP3 254 TIP3 H1 HT 0.417000 1.00800 0 + 25028 TIP3 254 TIP3 H2 HT 0.417000 1.00800 0 + 25029 TIP3 255 TIP3 OH2 OT -0.834000 15.9994 0 + 25030 TIP3 255 TIP3 H1 HT 0.417000 1.00800 0 + 25031 TIP3 255 TIP3 H2 HT 0.417000 1.00800 0 + 25032 TIP3 256 TIP3 OH2 OT -0.834000 15.9994 0 + 25033 TIP3 256 TIP3 H1 HT 0.417000 1.00800 0 + 25034 TIP3 256 TIP3 H2 HT 0.417000 1.00800 0 + 25035 TIP3 257 TIP3 OH2 OT -0.834000 15.9994 0 + 25036 TIP3 257 TIP3 H1 HT 0.417000 1.00800 0 + 25037 TIP3 257 TIP3 H2 HT 0.417000 1.00800 0 + 25038 TIP3 258 TIP3 OH2 OT -0.834000 15.9994 0 + 25039 TIP3 258 TIP3 H1 HT 0.417000 1.00800 0 + 25040 TIP3 258 TIP3 H2 HT 0.417000 1.00800 0 + 25041 TIP3 259 TIP3 OH2 OT -0.834000 15.9994 0 + 25042 TIP3 259 TIP3 H1 HT 0.417000 1.00800 0 + 25043 TIP3 259 TIP3 H2 HT 0.417000 1.00800 0 + 25044 TIP3 260 TIP3 OH2 OT -0.834000 15.9994 0 + 25045 TIP3 260 TIP3 H1 HT 0.417000 1.00800 0 + 25046 TIP3 260 TIP3 H2 HT 0.417000 1.00800 0 + 25047 TIP3 261 TIP3 OH2 OT -0.834000 15.9994 0 + 25048 TIP3 261 TIP3 H1 HT 0.417000 1.00800 0 + 25049 TIP3 261 TIP3 H2 HT 0.417000 1.00800 0 + 25050 TIP3 262 TIP3 OH2 OT -0.834000 15.9994 0 + 25051 TIP3 262 TIP3 H1 HT 0.417000 1.00800 0 + 25052 TIP3 262 TIP3 H2 HT 0.417000 1.00800 0 + 25053 TIP3 263 TIP3 OH2 OT -0.834000 15.9994 0 + 25054 TIP3 263 TIP3 H1 HT 0.417000 1.00800 0 + 25055 TIP3 263 TIP3 H2 HT 0.417000 1.00800 0 + 25056 TIP3 264 TIP3 OH2 OT -0.834000 15.9994 0 + 25057 TIP3 264 TIP3 H1 HT 0.417000 1.00800 0 + 25058 TIP3 264 TIP3 H2 HT 0.417000 1.00800 0 + 25059 TIP3 265 TIP3 OH2 OT -0.834000 15.9994 0 + 25060 TIP3 265 TIP3 H1 HT 0.417000 1.00800 0 + 25061 TIP3 265 TIP3 H2 HT 0.417000 1.00800 0 + 25062 TIP3 266 TIP3 OH2 OT -0.834000 15.9994 0 + 25063 TIP3 266 TIP3 H1 HT 0.417000 1.00800 0 + 25064 TIP3 266 TIP3 H2 HT 0.417000 1.00800 0 + 25065 TIP3 267 TIP3 OH2 OT -0.834000 15.9994 0 + 25066 TIP3 267 TIP3 H1 HT 0.417000 1.00800 0 + 25067 TIP3 267 TIP3 H2 HT 0.417000 1.00800 0 + 25068 TIP3 268 TIP3 OH2 OT -0.834000 15.9994 0 + 25069 TIP3 268 TIP3 H1 HT 0.417000 1.00800 0 + 25070 TIP3 268 TIP3 H2 HT 0.417000 1.00800 0 + 25071 TIP3 269 TIP3 OH2 OT -0.834000 15.9994 0 + 25072 TIP3 269 TIP3 H1 HT 0.417000 1.00800 0 + 25073 TIP3 269 TIP3 H2 HT 0.417000 1.00800 0 + 25074 TIP3 270 TIP3 OH2 OT -0.834000 15.9994 0 + 25075 TIP3 270 TIP3 H1 HT 0.417000 1.00800 0 + 25076 TIP3 270 TIP3 H2 HT 0.417000 1.00800 0 + 25077 TIP3 271 TIP3 OH2 OT -0.834000 15.9994 0 + 25078 TIP3 271 TIP3 H1 HT 0.417000 1.00800 0 + 25079 TIP3 271 TIP3 H2 HT 0.417000 1.00800 0 + 25080 TIP3 272 TIP3 OH2 OT -0.834000 15.9994 0 + 25081 TIP3 272 TIP3 H1 HT 0.417000 1.00800 0 + 25082 TIP3 272 TIP3 H2 HT 0.417000 1.00800 0 + 25083 TIP3 273 TIP3 OH2 OT -0.834000 15.9994 0 + 25084 TIP3 273 TIP3 H1 HT 0.417000 1.00800 0 + 25085 TIP3 273 TIP3 H2 HT 0.417000 1.00800 0 + 25086 TIP3 274 TIP3 OH2 OT -0.834000 15.9994 0 + 25087 TIP3 274 TIP3 H1 HT 0.417000 1.00800 0 + 25088 TIP3 274 TIP3 H2 HT 0.417000 1.00800 0 + 25089 TIP3 275 TIP3 OH2 OT -0.834000 15.9994 0 + 25090 TIP3 275 TIP3 H1 HT 0.417000 1.00800 0 + 25091 TIP3 275 TIP3 H2 HT 0.417000 1.00800 0 + 25092 TIP3 276 TIP3 OH2 OT -0.834000 15.9994 0 + 25093 TIP3 276 TIP3 H1 HT 0.417000 1.00800 0 + 25094 TIP3 276 TIP3 H2 HT 0.417000 1.00800 0 + 25095 TIP3 277 TIP3 OH2 OT -0.834000 15.9994 0 + 25096 TIP3 277 TIP3 H1 HT 0.417000 1.00800 0 + 25097 TIP3 277 TIP3 H2 HT 0.417000 1.00800 0 + 25098 TIP3 278 TIP3 OH2 OT -0.834000 15.9994 0 + 25099 TIP3 278 TIP3 H1 HT 0.417000 1.00800 0 + 25100 TIP3 278 TIP3 H2 HT 0.417000 1.00800 0 + 25101 TIP3 279 TIP3 OH2 OT -0.834000 15.9994 0 + 25102 TIP3 279 TIP3 H1 HT 0.417000 1.00800 0 + 25103 TIP3 279 TIP3 H2 HT 0.417000 1.00800 0 + 25104 TIP3 280 TIP3 OH2 OT -0.834000 15.9994 0 + 25105 TIP3 280 TIP3 H1 HT 0.417000 1.00800 0 + 25106 TIP3 280 TIP3 H2 HT 0.417000 1.00800 0 + 25107 TIP3 281 TIP3 OH2 OT -0.834000 15.9994 0 + 25108 TIP3 281 TIP3 H1 HT 0.417000 1.00800 0 + 25109 TIP3 281 TIP3 H2 HT 0.417000 1.00800 0 + 25110 TIP3 282 TIP3 OH2 OT -0.834000 15.9994 0 + 25111 TIP3 282 TIP3 H1 HT 0.417000 1.00800 0 + 25112 TIP3 282 TIP3 H2 HT 0.417000 1.00800 0 + 25113 TIP3 283 TIP3 OH2 OT -0.834000 15.9994 0 + 25114 TIP3 283 TIP3 H1 HT 0.417000 1.00800 0 + 25115 TIP3 283 TIP3 H2 HT 0.417000 1.00800 0 + 25116 TIP3 284 TIP3 OH2 OT -0.834000 15.9994 0 + 25117 TIP3 284 TIP3 H1 HT 0.417000 1.00800 0 + 25118 TIP3 284 TIP3 H2 HT 0.417000 1.00800 0 + 25119 TIP3 285 TIP3 OH2 OT -0.834000 15.9994 0 + 25120 TIP3 285 TIP3 H1 HT 0.417000 1.00800 0 + 25121 TIP3 285 TIP3 H2 HT 0.417000 1.00800 0 + 25122 TIP3 286 TIP3 OH2 OT -0.834000 15.9994 0 + 25123 TIP3 286 TIP3 H1 HT 0.417000 1.00800 0 + 25124 TIP3 286 TIP3 H2 HT 0.417000 1.00800 0 + 25125 TIP3 287 TIP3 OH2 OT -0.834000 15.9994 0 + 25126 TIP3 287 TIP3 H1 HT 0.417000 1.00800 0 + 25127 TIP3 287 TIP3 H2 HT 0.417000 1.00800 0 + 25128 TIP3 288 TIP3 OH2 OT -0.834000 15.9994 0 + 25129 TIP3 288 TIP3 H1 HT 0.417000 1.00800 0 + 25130 TIP3 288 TIP3 H2 HT 0.417000 1.00800 0 + 25131 TIP3 289 TIP3 OH2 OT -0.834000 15.9994 0 + 25132 TIP3 289 TIP3 H1 HT 0.417000 1.00800 0 + 25133 TIP3 289 TIP3 H2 HT 0.417000 1.00800 0 + 25134 TIP3 290 TIP3 OH2 OT -0.834000 15.9994 0 + 25135 TIP3 290 TIP3 H1 HT 0.417000 1.00800 0 + 25136 TIP3 290 TIP3 H2 HT 0.417000 1.00800 0 + 25137 TIP3 291 TIP3 OH2 OT -0.834000 15.9994 0 + 25138 TIP3 291 TIP3 H1 HT 0.417000 1.00800 0 + 25139 TIP3 291 TIP3 H2 HT 0.417000 1.00800 0 + 25140 TIP3 292 TIP3 OH2 OT -0.834000 15.9994 0 + 25141 TIP3 292 TIP3 H1 HT 0.417000 1.00800 0 + 25142 TIP3 292 TIP3 H2 HT 0.417000 1.00800 0 + 25143 TIP3 293 TIP3 OH2 OT -0.834000 15.9994 0 + 25144 TIP3 293 TIP3 H1 HT 0.417000 1.00800 0 + 25145 TIP3 293 TIP3 H2 HT 0.417000 1.00800 0 + 25146 TIP3 294 TIP3 OH2 OT -0.834000 15.9994 0 + 25147 TIP3 294 TIP3 H1 HT 0.417000 1.00800 0 + 25148 TIP3 294 TIP3 H2 HT 0.417000 1.00800 0 + 25149 TIP3 295 TIP3 OH2 OT -0.834000 15.9994 0 + 25150 TIP3 295 TIP3 H1 HT 0.417000 1.00800 0 + 25151 TIP3 295 TIP3 H2 HT 0.417000 1.00800 0 + 25152 TIP3 296 TIP3 OH2 OT -0.834000 15.9994 0 + 25153 TIP3 296 TIP3 H1 HT 0.417000 1.00800 0 + 25154 TIP3 296 TIP3 H2 HT 0.417000 1.00800 0 + 25155 TIP3 297 TIP3 OH2 OT -0.834000 15.9994 0 + 25156 TIP3 297 TIP3 H1 HT 0.417000 1.00800 0 + 25157 TIP3 297 TIP3 H2 HT 0.417000 1.00800 0 + 25158 TIP3 298 TIP3 OH2 OT -0.834000 15.9994 0 + 25159 TIP3 298 TIP3 H1 HT 0.417000 1.00800 0 + 25160 TIP3 298 TIP3 H2 HT 0.417000 1.00800 0 + 25161 TIP3 299 TIP3 OH2 OT -0.834000 15.9994 0 + 25162 TIP3 299 TIP3 H1 HT 0.417000 1.00800 0 + 25163 TIP3 299 TIP3 H2 HT 0.417000 1.00800 0 + 25164 TIP3 300 TIP3 OH2 OT -0.834000 15.9994 0 + 25165 TIP3 300 TIP3 H1 HT 0.417000 1.00800 0 + 25166 TIP3 300 TIP3 H2 HT 0.417000 1.00800 0 + 25167 TIP3 301 TIP3 OH2 OT -0.834000 15.9994 0 + 25168 TIP3 301 TIP3 H1 HT 0.417000 1.00800 0 + 25169 TIP3 301 TIP3 H2 HT 0.417000 1.00800 0 + 25170 TIP3 302 TIP3 OH2 OT -0.834000 15.9994 0 + 25171 TIP3 302 TIP3 H1 HT 0.417000 1.00800 0 + 25172 TIP3 302 TIP3 H2 HT 0.417000 1.00800 0 + 25173 TIP3 303 TIP3 OH2 OT -0.834000 15.9994 0 + 25174 TIP3 303 TIP3 H1 HT 0.417000 1.00800 0 + 25175 TIP3 303 TIP3 H2 HT 0.417000 1.00800 0 + 25176 TIP3 304 TIP3 OH2 OT -0.834000 15.9994 0 + 25177 TIP3 304 TIP3 H1 HT 0.417000 1.00800 0 + 25178 TIP3 304 TIP3 H2 HT 0.417000 1.00800 0 + 25179 TIP3 305 TIP3 OH2 OT -0.834000 15.9994 0 + 25180 TIP3 305 TIP3 H1 HT 0.417000 1.00800 0 + 25181 TIP3 305 TIP3 H2 HT 0.417000 1.00800 0 + 25182 TIP3 306 TIP3 OH2 OT -0.834000 15.9994 0 + 25183 TIP3 306 TIP3 H1 HT 0.417000 1.00800 0 + 25184 TIP3 306 TIP3 H2 HT 0.417000 1.00800 0 + 25185 TIP3 307 TIP3 OH2 OT -0.834000 15.9994 0 + 25186 TIP3 307 TIP3 H1 HT 0.417000 1.00800 0 + 25187 TIP3 307 TIP3 H2 HT 0.417000 1.00800 0 + 25188 TIP3 308 TIP3 OH2 OT -0.834000 15.9994 0 + 25189 TIP3 308 TIP3 H1 HT 0.417000 1.00800 0 + 25190 TIP3 308 TIP3 H2 HT 0.417000 1.00800 0 + 25191 TIP3 309 TIP3 OH2 OT -0.834000 15.9994 0 + 25192 TIP3 309 TIP3 H1 HT 0.417000 1.00800 0 + 25193 TIP3 309 TIP3 H2 HT 0.417000 1.00800 0 + 25194 TIP3 310 TIP3 OH2 OT -0.834000 15.9994 0 + 25195 TIP3 310 TIP3 H1 HT 0.417000 1.00800 0 + 25196 TIP3 310 TIP3 H2 HT 0.417000 1.00800 0 + 25197 TIP3 311 TIP3 OH2 OT -0.834000 15.9994 0 + 25198 TIP3 311 TIP3 H1 HT 0.417000 1.00800 0 + 25199 TIP3 311 TIP3 H2 HT 0.417000 1.00800 0 + 25200 TIP3 312 TIP3 OH2 OT -0.834000 15.9994 0 + 25201 TIP3 312 TIP3 H1 HT 0.417000 1.00800 0 + 25202 TIP3 312 TIP3 H2 HT 0.417000 1.00800 0 + 25203 TIP3 313 TIP3 OH2 OT -0.834000 15.9994 0 + 25204 TIP3 313 TIP3 H1 HT 0.417000 1.00800 0 + 25205 TIP3 313 TIP3 H2 HT 0.417000 1.00800 0 + 25206 TIP3 314 TIP3 OH2 OT -0.834000 15.9994 0 + 25207 TIP3 314 TIP3 H1 HT 0.417000 1.00800 0 + 25208 TIP3 314 TIP3 H2 HT 0.417000 1.00800 0 + 25209 TIP3 315 TIP3 OH2 OT -0.834000 15.9994 0 + 25210 TIP3 315 TIP3 H1 HT 0.417000 1.00800 0 + 25211 TIP3 315 TIP3 H2 HT 0.417000 1.00800 0 + 25212 TIP3 316 TIP3 OH2 OT -0.834000 15.9994 0 + 25213 TIP3 316 TIP3 H1 HT 0.417000 1.00800 0 + 25214 TIP3 316 TIP3 H2 HT 0.417000 1.00800 0 + 25215 TIP3 317 TIP3 OH2 OT -0.834000 15.9994 0 + 25216 TIP3 317 TIP3 H1 HT 0.417000 1.00800 0 + 25217 TIP3 317 TIP3 H2 HT 0.417000 1.00800 0 + 25218 TIP3 318 TIP3 OH2 OT -0.834000 15.9994 0 + 25219 TIP3 318 TIP3 H1 HT 0.417000 1.00800 0 + 25220 TIP3 318 TIP3 H2 HT 0.417000 1.00800 0 + 25221 TIP3 319 TIP3 OH2 OT -0.834000 15.9994 0 + 25222 TIP3 319 TIP3 H1 HT 0.417000 1.00800 0 + 25223 TIP3 319 TIP3 H2 HT 0.417000 1.00800 0 + 25224 TIP3 320 TIP3 OH2 OT -0.834000 15.9994 0 + 25225 TIP3 320 TIP3 H1 HT 0.417000 1.00800 0 + 25226 TIP3 320 TIP3 H2 HT 0.417000 1.00800 0 + 25227 TIP3 321 TIP3 OH2 OT -0.834000 15.9994 0 + 25228 TIP3 321 TIP3 H1 HT 0.417000 1.00800 0 + 25229 TIP3 321 TIP3 H2 HT 0.417000 1.00800 0 + 25230 TIP3 322 TIP3 OH2 OT -0.834000 15.9994 0 + 25231 TIP3 322 TIP3 H1 HT 0.417000 1.00800 0 + 25232 TIP3 322 TIP3 H2 HT 0.417000 1.00800 0 + 25233 TIP3 323 TIP3 OH2 OT -0.834000 15.9994 0 + 25234 TIP3 323 TIP3 H1 HT 0.417000 1.00800 0 + 25235 TIP3 323 TIP3 H2 HT 0.417000 1.00800 0 + 25236 TIP3 324 TIP3 OH2 OT -0.834000 15.9994 0 + 25237 TIP3 324 TIP3 H1 HT 0.417000 1.00800 0 + 25238 TIP3 324 TIP3 H2 HT 0.417000 1.00800 0 + 25239 TIP3 325 TIP3 OH2 OT -0.834000 15.9994 0 + 25240 TIP3 325 TIP3 H1 HT 0.417000 1.00800 0 + 25241 TIP3 325 TIP3 H2 HT 0.417000 1.00800 0 + 25242 TIP3 326 TIP3 OH2 OT -0.834000 15.9994 0 + 25243 TIP3 326 TIP3 H1 HT 0.417000 1.00800 0 + 25244 TIP3 326 TIP3 H2 HT 0.417000 1.00800 0 + 25245 TIP3 327 TIP3 OH2 OT -0.834000 15.9994 0 + 25246 TIP3 327 TIP3 H1 HT 0.417000 1.00800 0 + 25247 TIP3 327 TIP3 H2 HT 0.417000 1.00800 0 + 25248 TIP3 328 TIP3 OH2 OT -0.834000 15.9994 0 + 25249 TIP3 328 TIP3 H1 HT 0.417000 1.00800 0 + 25250 TIP3 328 TIP3 H2 HT 0.417000 1.00800 0 + 25251 TIP3 329 TIP3 OH2 OT -0.834000 15.9994 0 + 25252 TIP3 329 TIP3 H1 HT 0.417000 1.00800 0 + 25253 TIP3 329 TIP3 H2 HT 0.417000 1.00800 0 + 25254 TIP3 330 TIP3 OH2 OT -0.834000 15.9994 0 + 25255 TIP3 330 TIP3 H1 HT 0.417000 1.00800 0 + 25256 TIP3 330 TIP3 H2 HT 0.417000 1.00800 0 + 25257 TIP3 331 TIP3 OH2 OT -0.834000 15.9994 0 + 25258 TIP3 331 TIP3 H1 HT 0.417000 1.00800 0 + 25259 TIP3 331 TIP3 H2 HT 0.417000 1.00800 0 + 25260 TIP3 332 TIP3 OH2 OT -0.834000 15.9994 0 + 25261 TIP3 332 TIP3 H1 HT 0.417000 1.00800 0 + 25262 TIP3 332 TIP3 H2 HT 0.417000 1.00800 0 + 25263 TIP3 333 TIP3 OH2 OT -0.834000 15.9994 0 + 25264 TIP3 333 TIP3 H1 HT 0.417000 1.00800 0 + 25265 TIP3 333 TIP3 H2 HT 0.417000 1.00800 0 + 25266 TIP3 334 TIP3 OH2 OT -0.834000 15.9994 0 + 25267 TIP3 334 TIP3 H1 HT 0.417000 1.00800 0 + 25268 TIP3 334 TIP3 H2 HT 0.417000 1.00800 0 + 25269 TIP3 335 TIP3 OH2 OT -0.834000 15.9994 0 + 25270 TIP3 335 TIP3 H1 HT 0.417000 1.00800 0 + 25271 TIP3 335 TIP3 H2 HT 0.417000 1.00800 0 + 25272 TIP3 336 TIP3 OH2 OT -0.834000 15.9994 0 + 25273 TIP3 336 TIP3 H1 HT 0.417000 1.00800 0 + 25274 TIP3 336 TIP3 H2 HT 0.417000 1.00800 0 + 25275 TIP3 337 TIP3 OH2 OT -0.834000 15.9994 0 + 25276 TIP3 337 TIP3 H1 HT 0.417000 1.00800 0 + 25277 TIP3 337 TIP3 H2 HT 0.417000 1.00800 0 + 25278 TIP3 338 TIP3 OH2 OT -0.834000 15.9994 0 + 25279 TIP3 338 TIP3 H1 HT 0.417000 1.00800 0 + 25280 TIP3 338 TIP3 H2 HT 0.417000 1.00800 0 + 25281 TIP3 339 TIP3 OH2 OT -0.834000 15.9994 0 + 25282 TIP3 339 TIP3 H1 HT 0.417000 1.00800 0 + 25283 TIP3 339 TIP3 H2 HT 0.417000 1.00800 0 + 25284 TIP3 340 TIP3 OH2 OT -0.834000 15.9994 0 + 25285 TIP3 340 TIP3 H1 HT 0.417000 1.00800 0 + 25286 TIP3 340 TIP3 H2 HT 0.417000 1.00800 0 + 25287 TIP3 341 TIP3 OH2 OT -0.834000 15.9994 0 + 25288 TIP3 341 TIP3 H1 HT 0.417000 1.00800 0 + 25289 TIP3 341 TIP3 H2 HT 0.417000 1.00800 0 + 25290 TIP3 342 TIP3 OH2 OT -0.834000 15.9994 0 + 25291 TIP3 342 TIP3 H1 HT 0.417000 1.00800 0 + 25292 TIP3 342 TIP3 H2 HT 0.417000 1.00800 0 + 25293 TIP3 343 TIP3 OH2 OT -0.834000 15.9994 0 + 25294 TIP3 343 TIP3 H1 HT 0.417000 1.00800 0 + 25295 TIP3 343 TIP3 H2 HT 0.417000 1.00800 0 + 25296 TIP3 344 TIP3 OH2 OT -0.834000 15.9994 0 + 25297 TIP3 344 TIP3 H1 HT 0.417000 1.00800 0 + 25298 TIP3 344 TIP3 H2 HT 0.417000 1.00800 0 + 25299 TIP3 345 TIP3 OH2 OT -0.834000 15.9994 0 + 25300 TIP3 345 TIP3 H1 HT 0.417000 1.00800 0 + 25301 TIP3 345 TIP3 H2 HT 0.417000 1.00800 0 + 25302 TIP3 346 TIP3 OH2 OT -0.834000 15.9994 0 + 25303 TIP3 346 TIP3 H1 HT 0.417000 1.00800 0 + 25304 TIP3 346 TIP3 H2 HT 0.417000 1.00800 0 + 25305 TIP3 347 TIP3 OH2 OT -0.834000 15.9994 0 + 25306 TIP3 347 TIP3 H1 HT 0.417000 1.00800 0 + 25307 TIP3 347 TIP3 H2 HT 0.417000 1.00800 0 + 25308 TIP3 348 TIP3 OH2 OT -0.834000 15.9994 0 + 25309 TIP3 348 TIP3 H1 HT 0.417000 1.00800 0 + 25310 TIP3 348 TIP3 H2 HT 0.417000 1.00800 0 + 25311 TIP3 349 TIP3 OH2 OT -0.834000 15.9994 0 + 25312 TIP3 349 TIP3 H1 HT 0.417000 1.00800 0 + 25313 TIP3 349 TIP3 H2 HT 0.417000 1.00800 0 + 25314 TIP3 350 TIP3 OH2 OT -0.834000 15.9994 0 + 25315 TIP3 350 TIP3 H1 HT 0.417000 1.00800 0 + 25316 TIP3 350 TIP3 H2 HT 0.417000 1.00800 0 + 25317 TIP3 351 TIP3 OH2 OT -0.834000 15.9994 0 + 25318 TIP3 351 TIP3 H1 HT 0.417000 1.00800 0 + 25319 TIP3 351 TIP3 H2 HT 0.417000 1.00800 0 + 25320 TIP3 352 TIP3 OH2 OT -0.834000 15.9994 0 + 25321 TIP3 352 TIP3 H1 HT 0.417000 1.00800 0 + 25322 TIP3 352 TIP3 H2 HT 0.417000 1.00800 0 + 25323 TIP3 353 TIP3 OH2 OT -0.834000 15.9994 0 + 25324 TIP3 353 TIP3 H1 HT 0.417000 1.00800 0 + 25325 TIP3 353 TIP3 H2 HT 0.417000 1.00800 0 + 25326 TIP3 354 TIP3 OH2 OT -0.834000 15.9994 0 + 25327 TIP3 354 TIP3 H1 HT 0.417000 1.00800 0 + 25328 TIP3 354 TIP3 H2 HT 0.417000 1.00800 0 + 25329 TIP3 355 TIP3 OH2 OT -0.834000 15.9994 0 + 25330 TIP3 355 TIP3 H1 HT 0.417000 1.00800 0 + 25331 TIP3 355 TIP3 H2 HT 0.417000 1.00800 0 + 25332 TIP3 356 TIP3 OH2 OT -0.834000 15.9994 0 + 25333 TIP3 356 TIP3 H1 HT 0.417000 1.00800 0 + 25334 TIP3 356 TIP3 H2 HT 0.417000 1.00800 0 + 25335 TIP3 357 TIP3 OH2 OT -0.834000 15.9994 0 + 25336 TIP3 357 TIP3 H1 HT 0.417000 1.00800 0 + 25337 TIP3 357 TIP3 H2 HT 0.417000 1.00800 0 + 25338 TIP3 358 TIP3 OH2 OT -0.834000 15.9994 0 + 25339 TIP3 358 TIP3 H1 HT 0.417000 1.00800 0 + 25340 TIP3 358 TIP3 H2 HT 0.417000 1.00800 0 + 25341 TIP3 359 TIP3 OH2 OT -0.834000 15.9994 0 + 25342 TIP3 359 TIP3 H1 HT 0.417000 1.00800 0 + 25343 TIP3 359 TIP3 H2 HT 0.417000 1.00800 0 + 25344 TIP3 360 TIP3 OH2 OT -0.834000 15.9994 0 + 25345 TIP3 360 TIP3 H1 HT 0.417000 1.00800 0 + 25346 TIP3 360 TIP3 H2 HT 0.417000 1.00800 0 + 25347 TIP3 361 TIP3 OH2 OT -0.834000 15.9994 0 + 25348 TIP3 361 TIP3 H1 HT 0.417000 1.00800 0 + 25349 TIP3 361 TIP3 H2 HT 0.417000 1.00800 0 + 25350 TIP3 362 TIP3 OH2 OT -0.834000 15.9994 0 + 25351 TIP3 362 TIP3 H1 HT 0.417000 1.00800 0 + 25352 TIP3 362 TIP3 H2 HT 0.417000 1.00800 0 + 25353 TIP3 363 TIP3 OH2 OT -0.834000 15.9994 0 + 25354 TIP3 363 TIP3 H1 HT 0.417000 1.00800 0 + 25355 TIP3 363 TIP3 H2 HT 0.417000 1.00800 0 + 25356 TIP3 364 TIP3 OH2 OT -0.834000 15.9994 0 + 25357 TIP3 364 TIP3 H1 HT 0.417000 1.00800 0 + 25358 TIP3 364 TIP3 H2 HT 0.417000 1.00800 0 + 25359 TIP3 365 TIP3 OH2 OT -0.834000 15.9994 0 + 25360 TIP3 365 TIP3 H1 HT 0.417000 1.00800 0 + 25361 TIP3 365 TIP3 H2 HT 0.417000 1.00800 0 + 25362 TIP3 366 TIP3 OH2 OT -0.834000 15.9994 0 + 25363 TIP3 366 TIP3 H1 HT 0.417000 1.00800 0 + 25364 TIP3 366 TIP3 H2 HT 0.417000 1.00800 0 + 25365 TIP3 367 TIP3 OH2 OT -0.834000 15.9994 0 + 25366 TIP3 367 TIP3 H1 HT 0.417000 1.00800 0 + 25367 TIP3 367 TIP3 H2 HT 0.417000 1.00800 0 + 25368 TIP3 368 TIP3 OH2 OT -0.834000 15.9994 0 + 25369 TIP3 368 TIP3 H1 HT 0.417000 1.00800 0 + 25370 TIP3 368 TIP3 H2 HT 0.417000 1.00800 0 + 25371 TIP3 369 TIP3 OH2 OT -0.834000 15.9994 0 + 25372 TIP3 369 TIP3 H1 HT 0.417000 1.00800 0 + 25373 TIP3 369 TIP3 H2 HT 0.417000 1.00800 0 + 25374 TIP3 370 TIP3 OH2 OT -0.834000 15.9994 0 + 25375 TIP3 370 TIP3 H1 HT 0.417000 1.00800 0 + 25376 TIP3 370 TIP3 H2 HT 0.417000 1.00800 0 + 25377 TIP3 371 TIP3 OH2 OT -0.834000 15.9994 0 + 25378 TIP3 371 TIP3 H1 HT 0.417000 1.00800 0 + 25379 TIP3 371 TIP3 H2 HT 0.417000 1.00800 0 + 25380 TIP3 372 TIP3 OH2 OT -0.834000 15.9994 0 + 25381 TIP3 372 TIP3 H1 HT 0.417000 1.00800 0 + 25382 TIP3 372 TIP3 H2 HT 0.417000 1.00800 0 + 25383 TIP3 373 TIP3 OH2 OT -0.834000 15.9994 0 + 25384 TIP3 373 TIP3 H1 HT 0.417000 1.00800 0 + 25385 TIP3 373 TIP3 H2 HT 0.417000 1.00800 0 + 25386 TIP3 374 TIP3 OH2 OT -0.834000 15.9994 0 + 25387 TIP3 374 TIP3 H1 HT 0.417000 1.00800 0 + 25388 TIP3 374 TIP3 H2 HT 0.417000 1.00800 0 + 25389 TIP3 375 TIP3 OH2 OT -0.834000 15.9994 0 + 25390 TIP3 375 TIP3 H1 HT 0.417000 1.00800 0 + 25391 TIP3 375 TIP3 H2 HT 0.417000 1.00800 0 + 25392 TIP3 376 TIP3 OH2 OT -0.834000 15.9994 0 + 25393 TIP3 376 TIP3 H1 HT 0.417000 1.00800 0 + 25394 TIP3 376 TIP3 H2 HT 0.417000 1.00800 0 + 25395 TIP3 377 TIP3 OH2 OT -0.834000 15.9994 0 + 25396 TIP3 377 TIP3 H1 HT 0.417000 1.00800 0 + 25397 TIP3 377 TIP3 H2 HT 0.417000 1.00800 0 + 25398 TIP3 378 TIP3 OH2 OT -0.834000 15.9994 0 + 25399 TIP3 378 TIP3 H1 HT 0.417000 1.00800 0 + 25400 TIP3 378 TIP3 H2 HT 0.417000 1.00800 0 + 25401 TIP3 379 TIP3 OH2 OT -0.834000 15.9994 0 + 25402 TIP3 379 TIP3 H1 HT 0.417000 1.00800 0 + 25403 TIP3 379 TIP3 H2 HT 0.417000 1.00800 0 + 25404 TIP3 380 TIP3 OH2 OT -0.834000 15.9994 0 + 25405 TIP3 380 TIP3 H1 HT 0.417000 1.00800 0 + 25406 TIP3 380 TIP3 H2 HT 0.417000 1.00800 0 + 25407 TIP3 381 TIP3 OH2 OT -0.834000 15.9994 0 + 25408 TIP3 381 TIP3 H1 HT 0.417000 1.00800 0 + 25409 TIP3 381 TIP3 H2 HT 0.417000 1.00800 0 + 25410 TIP3 382 TIP3 OH2 OT -0.834000 15.9994 0 + 25411 TIP3 382 TIP3 H1 HT 0.417000 1.00800 0 + 25412 TIP3 382 TIP3 H2 HT 0.417000 1.00800 0 + 25413 TIP3 383 TIP3 OH2 OT -0.834000 15.9994 0 + 25414 TIP3 383 TIP3 H1 HT 0.417000 1.00800 0 + 25415 TIP3 383 TIP3 H2 HT 0.417000 1.00800 0 + 25416 TIP3 384 TIP3 OH2 OT -0.834000 15.9994 0 + 25417 TIP3 384 TIP3 H1 HT 0.417000 1.00800 0 + 25418 TIP3 384 TIP3 H2 HT 0.417000 1.00800 0 + 25419 TIP3 385 TIP3 OH2 OT -0.834000 15.9994 0 + 25420 TIP3 385 TIP3 H1 HT 0.417000 1.00800 0 + 25421 TIP3 385 TIP3 H2 HT 0.417000 1.00800 0 + 25422 TIP3 386 TIP3 OH2 OT -0.834000 15.9994 0 + 25423 TIP3 386 TIP3 H1 HT 0.417000 1.00800 0 + 25424 TIP3 386 TIP3 H2 HT 0.417000 1.00800 0 + 25425 TIP3 387 TIP3 OH2 OT -0.834000 15.9994 0 + 25426 TIP3 387 TIP3 H1 HT 0.417000 1.00800 0 + 25427 TIP3 387 TIP3 H2 HT 0.417000 1.00800 0 + 25428 TIP3 388 TIP3 OH2 OT -0.834000 15.9994 0 + 25429 TIP3 388 TIP3 H1 HT 0.417000 1.00800 0 + 25430 TIP3 388 TIP3 H2 HT 0.417000 1.00800 0 + 25431 TIP3 389 TIP3 OH2 OT -0.834000 15.9994 0 + 25432 TIP3 389 TIP3 H1 HT 0.417000 1.00800 0 + 25433 TIP3 389 TIP3 H2 HT 0.417000 1.00800 0 + 25434 TIP3 390 TIP3 OH2 OT -0.834000 15.9994 0 + 25435 TIP3 390 TIP3 H1 HT 0.417000 1.00800 0 + 25436 TIP3 390 TIP3 H2 HT 0.417000 1.00800 0 + 25437 TIP3 391 TIP3 OH2 OT -0.834000 15.9994 0 + 25438 TIP3 391 TIP3 H1 HT 0.417000 1.00800 0 + 25439 TIP3 391 TIP3 H2 HT 0.417000 1.00800 0 + 25440 TIP3 392 TIP3 OH2 OT -0.834000 15.9994 0 + 25441 TIP3 392 TIP3 H1 HT 0.417000 1.00800 0 + 25442 TIP3 392 TIP3 H2 HT 0.417000 1.00800 0 + 25443 TIP3 393 TIP3 OH2 OT -0.834000 15.9994 0 + 25444 TIP3 393 TIP3 H1 HT 0.417000 1.00800 0 + 25445 TIP3 393 TIP3 H2 HT 0.417000 1.00800 0 + 25446 TIP3 394 TIP3 OH2 OT -0.834000 15.9994 0 + 25447 TIP3 394 TIP3 H1 HT 0.417000 1.00800 0 + 25448 TIP3 394 TIP3 H2 HT 0.417000 1.00800 0 + 25449 TIP3 395 TIP3 OH2 OT -0.834000 15.9994 0 + 25450 TIP3 395 TIP3 H1 HT 0.417000 1.00800 0 + 25451 TIP3 395 TIP3 H2 HT 0.417000 1.00800 0 + 25452 TIP3 396 TIP3 OH2 OT -0.834000 15.9994 0 + 25453 TIP3 396 TIP3 H1 HT 0.417000 1.00800 0 + 25454 TIP3 396 TIP3 H2 HT 0.417000 1.00800 0 + 25455 TIP3 397 TIP3 OH2 OT -0.834000 15.9994 0 + 25456 TIP3 397 TIP3 H1 HT 0.417000 1.00800 0 + 25457 TIP3 397 TIP3 H2 HT 0.417000 1.00800 0 + 25458 TIP3 398 TIP3 OH2 OT -0.834000 15.9994 0 + 25459 TIP3 398 TIP3 H1 HT 0.417000 1.00800 0 + 25460 TIP3 398 TIP3 H2 HT 0.417000 1.00800 0 + 25461 TIP3 399 TIP3 OH2 OT -0.834000 15.9994 0 + 25462 TIP3 399 TIP3 H1 HT 0.417000 1.00800 0 + 25463 TIP3 399 TIP3 H2 HT 0.417000 1.00800 0 + 25464 TIP3 400 TIP3 OH2 OT -0.834000 15.9994 0 + 25465 TIP3 400 TIP3 H1 HT 0.417000 1.00800 0 + 25466 TIP3 400 TIP3 H2 HT 0.417000 1.00800 0 + 25467 TIP3 401 TIP3 OH2 OT -0.834000 15.9994 0 + 25468 TIP3 401 TIP3 H1 HT 0.417000 1.00800 0 + 25469 TIP3 401 TIP3 H2 HT 0.417000 1.00800 0 + 25470 TIP3 402 TIP3 OH2 OT -0.834000 15.9994 0 + 25471 TIP3 402 TIP3 H1 HT 0.417000 1.00800 0 + 25472 TIP3 402 TIP3 H2 HT 0.417000 1.00800 0 + 25473 TIP3 403 TIP3 OH2 OT -0.834000 15.9994 0 + 25474 TIP3 403 TIP3 H1 HT 0.417000 1.00800 0 + 25475 TIP3 403 TIP3 H2 HT 0.417000 1.00800 0 + 25476 TIP3 404 TIP3 OH2 OT -0.834000 15.9994 0 + 25477 TIP3 404 TIP3 H1 HT 0.417000 1.00800 0 + 25478 TIP3 404 TIP3 H2 HT 0.417000 1.00800 0 + 25479 TIP3 405 TIP3 OH2 OT -0.834000 15.9994 0 + 25480 TIP3 405 TIP3 H1 HT 0.417000 1.00800 0 + 25481 TIP3 405 TIP3 H2 HT 0.417000 1.00800 0 + 25482 TIP3 406 TIP3 OH2 OT -0.834000 15.9994 0 + 25483 TIP3 406 TIP3 H1 HT 0.417000 1.00800 0 + 25484 TIP3 406 TIP3 H2 HT 0.417000 1.00800 0 + 25485 TIP3 407 TIP3 OH2 OT -0.834000 15.9994 0 + 25486 TIP3 407 TIP3 H1 HT 0.417000 1.00800 0 + 25487 TIP3 407 TIP3 H2 HT 0.417000 1.00800 0 + 25488 TIP3 408 TIP3 OH2 OT -0.834000 15.9994 0 + 25489 TIP3 408 TIP3 H1 HT 0.417000 1.00800 0 + 25490 TIP3 408 TIP3 H2 HT 0.417000 1.00800 0 + 25491 TIP3 409 TIP3 OH2 OT -0.834000 15.9994 0 + 25492 TIP3 409 TIP3 H1 HT 0.417000 1.00800 0 + 25493 TIP3 409 TIP3 H2 HT 0.417000 1.00800 0 + 25494 TIP3 410 TIP3 OH2 OT -0.834000 15.9994 0 + 25495 TIP3 410 TIP3 H1 HT 0.417000 1.00800 0 + 25496 TIP3 410 TIP3 H2 HT 0.417000 1.00800 0 + 25497 TIP3 411 TIP3 OH2 OT -0.834000 15.9994 0 + 25498 TIP3 411 TIP3 H1 HT 0.417000 1.00800 0 + 25499 TIP3 411 TIP3 H2 HT 0.417000 1.00800 0 + 25500 TIP3 412 TIP3 OH2 OT -0.834000 15.9994 0 + 25501 TIP3 412 TIP3 H1 HT 0.417000 1.00800 0 + 25502 TIP3 412 TIP3 H2 HT 0.417000 1.00800 0 + 25503 TIP3 413 TIP3 OH2 OT -0.834000 15.9994 0 + 25504 TIP3 413 TIP3 H1 HT 0.417000 1.00800 0 + 25505 TIP3 413 TIP3 H2 HT 0.417000 1.00800 0 + 25506 TIP3 414 TIP3 OH2 OT -0.834000 15.9994 0 + 25507 TIP3 414 TIP3 H1 HT 0.417000 1.00800 0 + 25508 TIP3 414 TIP3 H2 HT 0.417000 1.00800 0 + 25509 TIP3 415 TIP3 OH2 OT -0.834000 15.9994 0 + 25510 TIP3 415 TIP3 H1 HT 0.417000 1.00800 0 + 25511 TIP3 415 TIP3 H2 HT 0.417000 1.00800 0 + 25512 TIP3 416 TIP3 OH2 OT -0.834000 15.9994 0 + 25513 TIP3 416 TIP3 H1 HT 0.417000 1.00800 0 + 25514 TIP3 416 TIP3 H2 HT 0.417000 1.00800 0 + 25515 TIP3 417 TIP3 OH2 OT -0.834000 15.9994 0 + 25516 TIP3 417 TIP3 H1 HT 0.417000 1.00800 0 + 25517 TIP3 417 TIP3 H2 HT 0.417000 1.00800 0 + 25518 TIP3 418 TIP3 OH2 OT -0.834000 15.9994 0 + 25519 TIP3 418 TIP3 H1 HT 0.417000 1.00800 0 + 25520 TIP3 418 TIP3 H2 HT 0.417000 1.00800 0 + 25521 TIP3 419 TIP3 OH2 OT -0.834000 15.9994 0 + 25522 TIP3 419 TIP3 H1 HT 0.417000 1.00800 0 + 25523 TIP3 419 TIP3 H2 HT 0.417000 1.00800 0 + 25524 TIP3 420 TIP3 OH2 OT -0.834000 15.9994 0 + 25525 TIP3 420 TIP3 H1 HT 0.417000 1.00800 0 + 25526 TIP3 420 TIP3 H2 HT 0.417000 1.00800 0 + 25527 TIP3 421 TIP3 OH2 OT -0.834000 15.9994 0 + 25528 TIP3 421 TIP3 H1 HT 0.417000 1.00800 0 + 25529 TIP3 421 TIP3 H2 HT 0.417000 1.00800 0 + 25530 TIP3 422 TIP3 OH2 OT -0.834000 15.9994 0 + 25531 TIP3 422 TIP3 H1 HT 0.417000 1.00800 0 + 25532 TIP3 422 TIP3 H2 HT 0.417000 1.00800 0 + 25533 TIP3 423 TIP3 OH2 OT -0.834000 15.9994 0 + 25534 TIP3 423 TIP3 H1 HT 0.417000 1.00800 0 + 25535 TIP3 423 TIP3 H2 HT 0.417000 1.00800 0 + 25536 TIP3 424 TIP3 OH2 OT -0.834000 15.9994 0 + 25537 TIP3 424 TIP3 H1 HT 0.417000 1.00800 0 + 25538 TIP3 424 TIP3 H2 HT 0.417000 1.00800 0 + 25539 TIP3 425 TIP3 OH2 OT -0.834000 15.9994 0 + 25540 TIP3 425 TIP3 H1 HT 0.417000 1.00800 0 + 25541 TIP3 425 TIP3 H2 HT 0.417000 1.00800 0 + 25542 TIP3 426 TIP3 OH2 OT -0.834000 15.9994 0 + 25543 TIP3 426 TIP3 H1 HT 0.417000 1.00800 0 + 25544 TIP3 426 TIP3 H2 HT 0.417000 1.00800 0 + 25545 TIP3 427 TIP3 OH2 OT -0.834000 15.9994 0 + 25546 TIP3 427 TIP3 H1 HT 0.417000 1.00800 0 + 25547 TIP3 427 TIP3 H2 HT 0.417000 1.00800 0 + 25548 TIP3 428 TIP3 OH2 OT -0.834000 15.9994 0 + 25549 TIP3 428 TIP3 H1 HT 0.417000 1.00800 0 + 25550 TIP3 428 TIP3 H2 HT 0.417000 1.00800 0 + 25551 TIP3 429 TIP3 OH2 OT -0.834000 15.9994 0 + 25552 TIP3 429 TIP3 H1 HT 0.417000 1.00800 0 + 25553 TIP3 429 TIP3 H2 HT 0.417000 1.00800 0 + 25554 TIP3 430 TIP3 OH2 OT -0.834000 15.9994 0 + 25555 TIP3 430 TIP3 H1 HT 0.417000 1.00800 0 + 25556 TIP3 430 TIP3 H2 HT 0.417000 1.00800 0 + 25557 TIP3 431 TIP3 OH2 OT -0.834000 15.9994 0 + 25558 TIP3 431 TIP3 H1 HT 0.417000 1.00800 0 + 25559 TIP3 431 TIP3 H2 HT 0.417000 1.00800 0 + 25560 TIP3 432 TIP3 OH2 OT -0.834000 15.9994 0 + 25561 TIP3 432 TIP3 H1 HT 0.417000 1.00800 0 + 25562 TIP3 432 TIP3 H2 HT 0.417000 1.00800 0 + 25563 TIP3 433 TIP3 OH2 OT -0.834000 15.9994 0 + 25564 TIP3 433 TIP3 H1 HT 0.417000 1.00800 0 + 25565 TIP3 433 TIP3 H2 HT 0.417000 1.00800 0 + 25566 TIP3 434 TIP3 OH2 OT -0.834000 15.9994 0 + 25567 TIP3 434 TIP3 H1 HT 0.417000 1.00800 0 + 25568 TIP3 434 TIP3 H2 HT 0.417000 1.00800 0 + 25569 TIP3 435 TIP3 OH2 OT -0.834000 15.9994 0 + 25570 TIP3 435 TIP3 H1 HT 0.417000 1.00800 0 + 25571 TIP3 435 TIP3 H2 HT 0.417000 1.00800 0 + 25572 TIP3 436 TIP3 OH2 OT -0.834000 15.9994 0 + 25573 TIP3 436 TIP3 H1 HT 0.417000 1.00800 0 + 25574 TIP3 436 TIP3 H2 HT 0.417000 1.00800 0 + 25575 TIP3 437 TIP3 OH2 OT -0.834000 15.9994 0 + 25576 TIP3 437 TIP3 H1 HT 0.417000 1.00800 0 + 25577 TIP3 437 TIP3 H2 HT 0.417000 1.00800 0 + 25578 TIP3 438 TIP3 OH2 OT -0.834000 15.9994 0 + 25579 TIP3 438 TIP3 H1 HT 0.417000 1.00800 0 + 25580 TIP3 438 TIP3 H2 HT 0.417000 1.00800 0 + 25581 TIP3 439 TIP3 OH2 OT -0.834000 15.9994 0 + 25582 TIP3 439 TIP3 H1 HT 0.417000 1.00800 0 + 25583 TIP3 439 TIP3 H2 HT 0.417000 1.00800 0 + 25584 TIP3 440 TIP3 OH2 OT -0.834000 15.9994 0 + 25585 TIP3 440 TIP3 H1 HT 0.417000 1.00800 0 + 25586 TIP3 440 TIP3 H2 HT 0.417000 1.00800 0 + 25587 TIP3 441 TIP3 OH2 OT -0.834000 15.9994 0 + 25588 TIP3 441 TIP3 H1 HT 0.417000 1.00800 0 + 25589 TIP3 441 TIP3 H2 HT 0.417000 1.00800 0 + 25590 TIP3 442 TIP3 OH2 OT -0.834000 15.9994 0 + 25591 TIP3 442 TIP3 H1 HT 0.417000 1.00800 0 + 25592 TIP3 442 TIP3 H2 HT 0.417000 1.00800 0 + 25593 TIP3 443 TIP3 OH2 OT -0.834000 15.9994 0 + 25594 TIP3 443 TIP3 H1 HT 0.417000 1.00800 0 + 25595 TIP3 443 TIP3 H2 HT 0.417000 1.00800 0 + 25596 TIP3 444 TIP3 OH2 OT -0.834000 15.9994 0 + 25597 TIP3 444 TIP3 H1 HT 0.417000 1.00800 0 + 25598 TIP3 444 TIP3 H2 HT 0.417000 1.00800 0 + 25599 TIP3 445 TIP3 OH2 OT -0.834000 15.9994 0 + 25600 TIP3 445 TIP3 H1 HT 0.417000 1.00800 0 + 25601 TIP3 445 TIP3 H2 HT 0.417000 1.00800 0 + 25602 TIP3 446 TIP3 OH2 OT -0.834000 15.9994 0 + 25603 TIP3 446 TIP3 H1 HT 0.417000 1.00800 0 + 25604 TIP3 446 TIP3 H2 HT 0.417000 1.00800 0 + 25605 TIP3 447 TIP3 OH2 OT -0.834000 15.9994 0 + 25606 TIP3 447 TIP3 H1 HT 0.417000 1.00800 0 + 25607 TIP3 447 TIP3 H2 HT 0.417000 1.00800 0 + 25608 TIP3 448 TIP3 OH2 OT -0.834000 15.9994 0 + 25609 TIP3 448 TIP3 H1 HT 0.417000 1.00800 0 + 25610 TIP3 448 TIP3 H2 HT 0.417000 1.00800 0 + 25611 TIP3 449 TIP3 OH2 OT -0.834000 15.9994 0 + 25612 TIP3 449 TIP3 H1 HT 0.417000 1.00800 0 + 25613 TIP3 449 TIP3 H2 HT 0.417000 1.00800 0 + 25614 TIP3 450 TIP3 OH2 OT -0.834000 15.9994 0 + 25615 TIP3 450 TIP3 H1 HT 0.417000 1.00800 0 + 25616 TIP3 450 TIP3 H2 HT 0.417000 1.00800 0 + 25617 TIP3 451 TIP3 OH2 OT -0.834000 15.9994 0 + 25618 TIP3 451 TIP3 H1 HT 0.417000 1.00800 0 + 25619 TIP3 451 TIP3 H2 HT 0.417000 1.00800 0 + 25620 TIP3 452 TIP3 OH2 OT -0.834000 15.9994 0 + 25621 TIP3 452 TIP3 H1 HT 0.417000 1.00800 0 + 25622 TIP3 452 TIP3 H2 HT 0.417000 1.00800 0 + 25623 TIP3 453 TIP3 OH2 OT -0.834000 15.9994 0 + 25624 TIP3 453 TIP3 H1 HT 0.417000 1.00800 0 + 25625 TIP3 453 TIP3 H2 HT 0.417000 1.00800 0 + 25626 TIP3 454 TIP3 OH2 OT -0.834000 15.9994 0 + 25627 TIP3 454 TIP3 H1 HT 0.417000 1.00800 0 + 25628 TIP3 454 TIP3 H2 HT 0.417000 1.00800 0 + 25629 TIP3 455 TIP3 OH2 OT -0.834000 15.9994 0 + 25630 TIP3 455 TIP3 H1 HT 0.417000 1.00800 0 + 25631 TIP3 455 TIP3 H2 HT 0.417000 1.00800 0 + 25632 TIP3 456 TIP3 OH2 OT -0.834000 15.9994 0 + 25633 TIP3 456 TIP3 H1 HT 0.417000 1.00800 0 + 25634 TIP3 456 TIP3 H2 HT 0.417000 1.00800 0 + 25635 TIP3 457 TIP3 OH2 OT -0.834000 15.9994 0 + 25636 TIP3 457 TIP3 H1 HT 0.417000 1.00800 0 + 25637 TIP3 457 TIP3 H2 HT 0.417000 1.00800 0 + 25638 TIP3 458 TIP3 OH2 OT -0.834000 15.9994 0 + 25639 TIP3 458 TIP3 H1 HT 0.417000 1.00800 0 + 25640 TIP3 458 TIP3 H2 HT 0.417000 1.00800 0 + 25641 TIP3 459 TIP3 OH2 OT -0.834000 15.9994 0 + 25642 TIP3 459 TIP3 H1 HT 0.417000 1.00800 0 + 25643 TIP3 459 TIP3 H2 HT 0.417000 1.00800 0 + 25644 TIP3 460 TIP3 OH2 OT -0.834000 15.9994 0 + 25645 TIP3 460 TIP3 H1 HT 0.417000 1.00800 0 + 25646 TIP3 460 TIP3 H2 HT 0.417000 1.00800 0 + 25647 TIP3 461 TIP3 OH2 OT -0.834000 15.9994 0 + 25648 TIP3 461 TIP3 H1 HT 0.417000 1.00800 0 + 25649 TIP3 461 TIP3 H2 HT 0.417000 1.00800 0 + 25650 TIP3 462 TIP3 OH2 OT -0.834000 15.9994 0 + 25651 TIP3 462 TIP3 H1 HT 0.417000 1.00800 0 + 25652 TIP3 462 TIP3 H2 HT 0.417000 1.00800 0 + 25653 TIP3 463 TIP3 OH2 OT -0.834000 15.9994 0 + 25654 TIP3 463 TIP3 H1 HT 0.417000 1.00800 0 + 25655 TIP3 463 TIP3 H2 HT 0.417000 1.00800 0 + 25656 TIP3 464 TIP3 OH2 OT -0.834000 15.9994 0 + 25657 TIP3 464 TIP3 H1 HT 0.417000 1.00800 0 + 25658 TIP3 464 TIP3 H2 HT 0.417000 1.00800 0 + 25659 TIP3 465 TIP3 OH2 OT -0.834000 15.9994 0 + 25660 TIP3 465 TIP3 H1 HT 0.417000 1.00800 0 + 25661 TIP3 465 TIP3 H2 HT 0.417000 1.00800 0 + 25662 TIP3 466 TIP3 OH2 OT -0.834000 15.9994 0 + 25663 TIP3 466 TIP3 H1 HT 0.417000 1.00800 0 + 25664 TIP3 466 TIP3 H2 HT 0.417000 1.00800 0 + 25665 TIP3 467 TIP3 OH2 OT -0.834000 15.9994 0 + 25666 TIP3 467 TIP3 H1 HT 0.417000 1.00800 0 + 25667 TIP3 467 TIP3 H2 HT 0.417000 1.00800 0 + 25668 TIP3 468 TIP3 OH2 OT -0.834000 15.9994 0 + 25669 TIP3 468 TIP3 H1 HT 0.417000 1.00800 0 + 25670 TIP3 468 TIP3 H2 HT 0.417000 1.00800 0 + 25671 TIP3 469 TIP3 OH2 OT -0.834000 15.9994 0 + 25672 TIP3 469 TIP3 H1 HT 0.417000 1.00800 0 + 25673 TIP3 469 TIP3 H2 HT 0.417000 1.00800 0 + 25674 TIP3 470 TIP3 OH2 OT -0.834000 15.9994 0 + 25675 TIP3 470 TIP3 H1 HT 0.417000 1.00800 0 + 25676 TIP3 470 TIP3 H2 HT 0.417000 1.00800 0 + 25677 TIP3 471 TIP3 OH2 OT -0.834000 15.9994 0 + 25678 TIP3 471 TIP3 H1 HT 0.417000 1.00800 0 + 25679 TIP3 471 TIP3 H2 HT 0.417000 1.00800 0 + 25680 TIP3 472 TIP3 OH2 OT -0.834000 15.9994 0 + 25681 TIP3 472 TIP3 H1 HT 0.417000 1.00800 0 + 25682 TIP3 472 TIP3 H2 HT 0.417000 1.00800 0 + 25683 TIP3 473 TIP3 OH2 OT -0.834000 15.9994 0 + 25684 TIP3 473 TIP3 H1 HT 0.417000 1.00800 0 + 25685 TIP3 473 TIP3 H2 HT 0.417000 1.00800 0 + 25686 TIP3 474 TIP3 OH2 OT -0.834000 15.9994 0 + 25687 TIP3 474 TIP3 H1 HT 0.417000 1.00800 0 + 25688 TIP3 474 TIP3 H2 HT 0.417000 1.00800 0 + 25689 TIP3 475 TIP3 OH2 OT -0.834000 15.9994 0 + 25690 TIP3 475 TIP3 H1 HT 0.417000 1.00800 0 + 25691 TIP3 475 TIP3 H2 HT 0.417000 1.00800 0 + 25692 TIP3 476 TIP3 OH2 OT -0.834000 15.9994 0 + 25693 TIP3 476 TIP3 H1 HT 0.417000 1.00800 0 + 25694 TIP3 476 TIP3 H2 HT 0.417000 1.00800 0 + 25695 TIP3 477 TIP3 OH2 OT -0.834000 15.9994 0 + 25696 TIP3 477 TIP3 H1 HT 0.417000 1.00800 0 + 25697 TIP3 477 TIP3 H2 HT 0.417000 1.00800 0 + 25698 TIP3 478 TIP3 OH2 OT -0.834000 15.9994 0 + 25699 TIP3 478 TIP3 H1 HT 0.417000 1.00800 0 + 25700 TIP3 478 TIP3 H2 HT 0.417000 1.00800 0 + 25701 TIP3 479 TIP3 OH2 OT -0.834000 15.9994 0 + 25702 TIP3 479 TIP3 H1 HT 0.417000 1.00800 0 + 25703 TIP3 479 TIP3 H2 HT 0.417000 1.00800 0 + 25704 TIP3 480 TIP3 OH2 OT -0.834000 15.9994 0 + 25705 TIP3 480 TIP3 H1 HT 0.417000 1.00800 0 + 25706 TIP3 480 TIP3 H2 HT 0.417000 1.00800 0 + 25707 TIP3 481 TIP3 OH2 OT -0.834000 15.9994 0 + 25708 TIP3 481 TIP3 H1 HT 0.417000 1.00800 0 + 25709 TIP3 481 TIP3 H2 HT 0.417000 1.00800 0 + 25710 TIP3 482 TIP3 OH2 OT -0.834000 15.9994 0 + 25711 TIP3 482 TIP3 H1 HT 0.417000 1.00800 0 + 25712 TIP3 482 TIP3 H2 HT 0.417000 1.00800 0 + 25713 TIP3 483 TIP3 OH2 OT -0.834000 15.9994 0 + 25714 TIP3 483 TIP3 H1 HT 0.417000 1.00800 0 + 25715 TIP3 483 TIP3 H2 HT 0.417000 1.00800 0 + 25716 TIP3 484 TIP3 OH2 OT -0.834000 15.9994 0 + 25717 TIP3 484 TIP3 H1 HT 0.417000 1.00800 0 + 25718 TIP3 484 TIP3 H2 HT 0.417000 1.00800 0 + 25719 TIP3 485 TIP3 OH2 OT -0.834000 15.9994 0 + 25720 TIP3 485 TIP3 H1 HT 0.417000 1.00800 0 + 25721 TIP3 485 TIP3 H2 HT 0.417000 1.00800 0 + 25722 TIP3 486 TIP3 OH2 OT -0.834000 15.9994 0 + 25723 TIP3 486 TIP3 H1 HT 0.417000 1.00800 0 + 25724 TIP3 486 TIP3 H2 HT 0.417000 1.00800 0 + 25725 TIP3 487 TIP3 OH2 OT -0.834000 15.9994 0 + 25726 TIP3 487 TIP3 H1 HT 0.417000 1.00800 0 + 25727 TIP3 487 TIP3 H2 HT 0.417000 1.00800 0 + 25728 TIP3 488 TIP3 OH2 OT -0.834000 15.9994 0 + 25729 TIP3 488 TIP3 H1 HT 0.417000 1.00800 0 + 25730 TIP3 488 TIP3 H2 HT 0.417000 1.00800 0 + 25731 TIP3 489 TIP3 OH2 OT -0.834000 15.9994 0 + 25732 TIP3 489 TIP3 H1 HT 0.417000 1.00800 0 + 25733 TIP3 489 TIP3 H2 HT 0.417000 1.00800 0 + 25734 TIP3 490 TIP3 OH2 OT -0.834000 15.9994 0 + 25735 TIP3 490 TIP3 H1 HT 0.417000 1.00800 0 + 25736 TIP3 490 TIP3 H2 HT 0.417000 1.00800 0 + 25737 TIP3 491 TIP3 OH2 OT -0.834000 15.9994 0 + 25738 TIP3 491 TIP3 H1 HT 0.417000 1.00800 0 + 25739 TIP3 491 TIP3 H2 HT 0.417000 1.00800 0 + 25740 TIP3 492 TIP3 OH2 OT -0.834000 15.9994 0 + 25741 TIP3 492 TIP3 H1 HT 0.417000 1.00800 0 + 25742 TIP3 492 TIP3 H2 HT 0.417000 1.00800 0 + 25743 TIP3 493 TIP3 OH2 OT -0.834000 15.9994 0 + 25744 TIP3 493 TIP3 H1 HT 0.417000 1.00800 0 + 25745 TIP3 493 TIP3 H2 HT 0.417000 1.00800 0 + 25746 TIP3 494 TIP3 OH2 OT -0.834000 15.9994 0 + 25747 TIP3 494 TIP3 H1 HT 0.417000 1.00800 0 + 25748 TIP3 494 TIP3 H2 HT 0.417000 1.00800 0 + 25749 TIP3 495 TIP3 OH2 OT -0.834000 15.9994 0 + 25750 TIP3 495 TIP3 H1 HT 0.417000 1.00800 0 + 25751 TIP3 495 TIP3 H2 HT 0.417000 1.00800 0 + 25752 TIP3 496 TIP3 OH2 OT -0.834000 15.9994 0 + 25753 TIP3 496 TIP3 H1 HT 0.417000 1.00800 0 + 25754 TIP3 496 TIP3 H2 HT 0.417000 1.00800 0 + 25755 TIP3 497 TIP3 OH2 OT -0.834000 15.9994 0 + 25756 TIP3 497 TIP3 H1 HT 0.417000 1.00800 0 + 25757 TIP3 497 TIP3 H2 HT 0.417000 1.00800 0 + 25758 TIP3 498 TIP3 OH2 OT -0.834000 15.9994 0 + 25759 TIP3 498 TIP3 H1 HT 0.417000 1.00800 0 + 25760 TIP3 498 TIP3 H2 HT 0.417000 1.00800 0 + 25761 TIP3 499 TIP3 OH2 OT -0.834000 15.9994 0 + 25762 TIP3 499 TIP3 H1 HT 0.417000 1.00800 0 + 25763 TIP3 499 TIP3 H2 HT 0.417000 1.00800 0 + 25764 TIP3 500 TIP3 OH2 OT -0.834000 15.9994 0 + 25765 TIP3 500 TIP3 H1 HT 0.417000 1.00800 0 + 25766 TIP3 500 TIP3 H2 HT 0.417000 1.00800 0 + 25767 TIP3 501 TIP3 OH2 OT -0.834000 15.9994 0 + 25768 TIP3 501 TIP3 H1 HT 0.417000 1.00800 0 + 25769 TIP3 501 TIP3 H2 HT 0.417000 1.00800 0 + 25770 TIP3 502 TIP3 OH2 OT -0.834000 15.9994 0 + 25771 TIP3 502 TIP3 H1 HT 0.417000 1.00800 0 + 25772 TIP3 502 TIP3 H2 HT 0.417000 1.00800 0 + 25773 TIP3 503 TIP3 OH2 OT -0.834000 15.9994 0 + 25774 TIP3 503 TIP3 H1 HT 0.417000 1.00800 0 + 25775 TIP3 503 TIP3 H2 HT 0.417000 1.00800 0 + 25776 TIP3 504 TIP3 OH2 OT -0.834000 15.9994 0 + 25777 TIP3 504 TIP3 H1 HT 0.417000 1.00800 0 + 25778 TIP3 504 TIP3 H2 HT 0.417000 1.00800 0 + 25779 TIP3 505 TIP3 OH2 OT -0.834000 15.9994 0 + 25780 TIP3 505 TIP3 H1 HT 0.417000 1.00800 0 + 25781 TIP3 505 TIP3 H2 HT 0.417000 1.00800 0 + 25782 TIP3 506 TIP3 OH2 OT -0.834000 15.9994 0 + 25783 TIP3 506 TIP3 H1 HT 0.417000 1.00800 0 + 25784 TIP3 506 TIP3 H2 HT 0.417000 1.00800 0 + 25785 TIP3 507 TIP3 OH2 OT -0.834000 15.9994 0 + 25786 TIP3 507 TIP3 H1 HT 0.417000 1.00800 0 + 25787 TIP3 507 TIP3 H2 HT 0.417000 1.00800 0 + 25788 TIP3 508 TIP3 OH2 OT -0.834000 15.9994 0 + 25789 TIP3 508 TIP3 H1 HT 0.417000 1.00800 0 + 25790 TIP3 508 TIP3 H2 HT 0.417000 1.00800 0 + 25791 TIP3 509 TIP3 OH2 OT -0.834000 15.9994 0 + 25792 TIP3 509 TIP3 H1 HT 0.417000 1.00800 0 + 25793 TIP3 509 TIP3 H2 HT 0.417000 1.00800 0 + 25794 TIP3 510 TIP3 OH2 OT -0.834000 15.9994 0 + 25795 TIP3 510 TIP3 H1 HT 0.417000 1.00800 0 + 25796 TIP3 510 TIP3 H2 HT 0.417000 1.00800 0 + 25797 TIP3 511 TIP3 OH2 OT -0.834000 15.9994 0 + 25798 TIP3 511 TIP3 H1 HT 0.417000 1.00800 0 + 25799 TIP3 511 TIP3 H2 HT 0.417000 1.00800 0 + 25800 TIP3 512 TIP3 OH2 OT -0.834000 15.9994 0 + 25801 TIP3 512 TIP3 H1 HT 0.417000 1.00800 0 + 25802 TIP3 512 TIP3 H2 HT 0.417000 1.00800 0 + 25803 TIP3 513 TIP3 OH2 OT -0.834000 15.9994 0 + 25804 TIP3 513 TIP3 H1 HT 0.417000 1.00800 0 + 25805 TIP3 513 TIP3 H2 HT 0.417000 1.00800 0 + 25806 TIP3 514 TIP3 OH2 OT -0.834000 15.9994 0 + 25807 TIP3 514 TIP3 H1 HT 0.417000 1.00800 0 + 25808 TIP3 514 TIP3 H2 HT 0.417000 1.00800 0 + 25809 TIP3 515 TIP3 OH2 OT -0.834000 15.9994 0 + 25810 TIP3 515 TIP3 H1 HT 0.417000 1.00800 0 + 25811 TIP3 515 TIP3 H2 HT 0.417000 1.00800 0 + 25812 TIP3 516 TIP3 OH2 OT -0.834000 15.9994 0 + 25813 TIP3 516 TIP3 H1 HT 0.417000 1.00800 0 + 25814 TIP3 516 TIP3 H2 HT 0.417000 1.00800 0 + 25815 TIP3 517 TIP3 OH2 OT -0.834000 15.9994 0 + 25816 TIP3 517 TIP3 H1 HT 0.417000 1.00800 0 + 25817 TIP3 517 TIP3 H2 HT 0.417000 1.00800 0 + 25818 TIP3 518 TIP3 OH2 OT -0.834000 15.9994 0 + 25819 TIP3 518 TIP3 H1 HT 0.417000 1.00800 0 + 25820 TIP3 518 TIP3 H2 HT 0.417000 1.00800 0 + 25821 TIP3 519 TIP3 OH2 OT -0.834000 15.9994 0 + 25822 TIP3 519 TIP3 H1 HT 0.417000 1.00800 0 + 25823 TIP3 519 TIP3 H2 HT 0.417000 1.00800 0 + 25824 TIP3 520 TIP3 OH2 OT -0.834000 15.9994 0 + 25825 TIP3 520 TIP3 H1 HT 0.417000 1.00800 0 + 25826 TIP3 520 TIP3 H2 HT 0.417000 1.00800 0 + 25827 TIP3 521 TIP3 OH2 OT -0.834000 15.9994 0 + 25828 TIP3 521 TIP3 H1 HT 0.417000 1.00800 0 + 25829 TIP3 521 TIP3 H2 HT 0.417000 1.00800 0 + 25830 TIP3 522 TIP3 OH2 OT -0.834000 15.9994 0 + 25831 TIP3 522 TIP3 H1 HT 0.417000 1.00800 0 + 25832 TIP3 522 TIP3 H2 HT 0.417000 1.00800 0 + 25833 TIP3 523 TIP3 OH2 OT -0.834000 15.9994 0 + 25834 TIP3 523 TIP3 H1 HT 0.417000 1.00800 0 + 25835 TIP3 523 TIP3 H2 HT 0.417000 1.00800 0 + 25836 TIP3 524 TIP3 OH2 OT -0.834000 15.9994 0 + 25837 TIP3 524 TIP3 H1 HT 0.417000 1.00800 0 + 25838 TIP3 524 TIP3 H2 HT 0.417000 1.00800 0 + 25839 TIP3 525 TIP3 OH2 OT -0.834000 15.9994 0 + 25840 TIP3 525 TIP3 H1 HT 0.417000 1.00800 0 + 25841 TIP3 525 TIP3 H2 HT 0.417000 1.00800 0 + 25842 TIP3 526 TIP3 OH2 OT -0.834000 15.9994 0 + 25843 TIP3 526 TIP3 H1 HT 0.417000 1.00800 0 + 25844 TIP3 526 TIP3 H2 HT 0.417000 1.00800 0 + 25845 TIP3 527 TIP3 OH2 OT -0.834000 15.9994 0 + 25846 TIP3 527 TIP3 H1 HT 0.417000 1.00800 0 + 25847 TIP3 527 TIP3 H2 HT 0.417000 1.00800 0 + 25848 TIP3 528 TIP3 OH2 OT -0.834000 15.9994 0 + 25849 TIP3 528 TIP3 H1 HT 0.417000 1.00800 0 + 25850 TIP3 528 TIP3 H2 HT 0.417000 1.00800 0 + 25851 TIP3 529 TIP3 OH2 OT -0.834000 15.9994 0 + 25852 TIP3 529 TIP3 H1 HT 0.417000 1.00800 0 + 25853 TIP3 529 TIP3 H2 HT 0.417000 1.00800 0 + 25854 TIP3 530 TIP3 OH2 OT -0.834000 15.9994 0 + 25855 TIP3 530 TIP3 H1 HT 0.417000 1.00800 0 + 25856 TIP3 530 TIP3 H2 HT 0.417000 1.00800 0 + 25857 TIP3 531 TIP3 OH2 OT -0.834000 15.9994 0 + 25858 TIP3 531 TIP3 H1 HT 0.417000 1.00800 0 + 25859 TIP3 531 TIP3 H2 HT 0.417000 1.00800 0 + 25860 TIP3 532 TIP3 OH2 OT -0.834000 15.9994 0 + 25861 TIP3 532 TIP3 H1 HT 0.417000 1.00800 0 + 25862 TIP3 532 TIP3 H2 HT 0.417000 1.00800 0 + 25863 TIP3 533 TIP3 OH2 OT -0.834000 15.9994 0 + 25864 TIP3 533 TIP3 H1 HT 0.417000 1.00800 0 + 25865 TIP3 533 TIP3 H2 HT 0.417000 1.00800 0 + 25866 TIP3 534 TIP3 OH2 OT -0.834000 15.9994 0 + 25867 TIP3 534 TIP3 H1 HT 0.417000 1.00800 0 + 25868 TIP3 534 TIP3 H2 HT 0.417000 1.00800 0 + 25869 TIP3 535 TIP3 OH2 OT -0.834000 15.9994 0 + 25870 TIP3 535 TIP3 H1 HT 0.417000 1.00800 0 + 25871 TIP3 535 TIP3 H2 HT 0.417000 1.00800 0 + 25872 TIP3 536 TIP3 OH2 OT -0.834000 15.9994 0 + 25873 TIP3 536 TIP3 H1 HT 0.417000 1.00800 0 + 25874 TIP3 536 TIP3 H2 HT 0.417000 1.00800 0 + 25875 TIP3 537 TIP3 OH2 OT -0.834000 15.9994 0 + 25876 TIP3 537 TIP3 H1 HT 0.417000 1.00800 0 + 25877 TIP3 537 TIP3 H2 HT 0.417000 1.00800 0 + 25878 TIP3 538 TIP3 OH2 OT -0.834000 15.9994 0 + 25879 TIP3 538 TIP3 H1 HT 0.417000 1.00800 0 + 25880 TIP3 538 TIP3 H2 HT 0.417000 1.00800 0 + 25881 TIP3 539 TIP3 OH2 OT -0.834000 15.9994 0 + 25882 TIP3 539 TIP3 H1 HT 0.417000 1.00800 0 + 25883 TIP3 539 TIP3 H2 HT 0.417000 1.00800 0 + 25884 TIP3 540 TIP3 OH2 OT -0.834000 15.9994 0 + 25885 TIP3 540 TIP3 H1 HT 0.417000 1.00800 0 + 25886 TIP3 540 TIP3 H2 HT 0.417000 1.00800 0 + 25887 TIP3 541 TIP3 OH2 OT -0.834000 15.9994 0 + 25888 TIP3 541 TIP3 H1 HT 0.417000 1.00800 0 + 25889 TIP3 541 TIP3 H2 HT 0.417000 1.00800 0 + 25890 TIP3 542 TIP3 OH2 OT -0.834000 15.9994 0 + 25891 TIP3 542 TIP3 H1 HT 0.417000 1.00800 0 + 25892 TIP3 542 TIP3 H2 HT 0.417000 1.00800 0 + 25893 TIP3 543 TIP3 OH2 OT -0.834000 15.9994 0 + 25894 TIP3 543 TIP3 H1 HT 0.417000 1.00800 0 + 25895 TIP3 543 TIP3 H2 HT 0.417000 1.00800 0 + 25896 TIP3 544 TIP3 OH2 OT -0.834000 15.9994 0 + 25897 TIP3 544 TIP3 H1 HT 0.417000 1.00800 0 + 25898 TIP3 544 TIP3 H2 HT 0.417000 1.00800 0 + 25899 TIP3 545 TIP3 OH2 OT -0.834000 15.9994 0 + 25900 TIP3 545 TIP3 H1 HT 0.417000 1.00800 0 + 25901 TIP3 545 TIP3 H2 HT 0.417000 1.00800 0 + 25902 TIP3 546 TIP3 OH2 OT -0.834000 15.9994 0 + 25903 TIP3 546 TIP3 H1 HT 0.417000 1.00800 0 + 25904 TIP3 546 TIP3 H2 HT 0.417000 1.00800 0 + 25905 TIP3 547 TIP3 OH2 OT -0.834000 15.9994 0 + 25906 TIP3 547 TIP3 H1 HT 0.417000 1.00800 0 + 25907 TIP3 547 TIP3 H2 HT 0.417000 1.00800 0 + 25908 TIP3 548 TIP3 OH2 OT -0.834000 15.9994 0 + 25909 TIP3 548 TIP3 H1 HT 0.417000 1.00800 0 + 25910 TIP3 548 TIP3 H2 HT 0.417000 1.00800 0 + 25911 TIP3 549 TIP3 OH2 OT -0.834000 15.9994 0 + 25912 TIP3 549 TIP3 H1 HT 0.417000 1.00800 0 + 25913 TIP3 549 TIP3 H2 HT 0.417000 1.00800 0 + 25914 TIP3 550 TIP3 OH2 OT -0.834000 15.9994 0 + 25915 TIP3 550 TIP3 H1 HT 0.417000 1.00800 0 + 25916 TIP3 550 TIP3 H2 HT 0.417000 1.00800 0 + 25917 TIP3 551 TIP3 OH2 OT -0.834000 15.9994 0 + 25918 TIP3 551 TIP3 H1 HT 0.417000 1.00800 0 + 25919 TIP3 551 TIP3 H2 HT 0.417000 1.00800 0 + 25920 TIP3 552 TIP3 OH2 OT -0.834000 15.9994 0 + 25921 TIP3 552 TIP3 H1 HT 0.417000 1.00800 0 + 25922 TIP3 552 TIP3 H2 HT 0.417000 1.00800 0 + 25923 TIP3 553 TIP3 OH2 OT -0.834000 15.9994 0 + 25924 TIP3 553 TIP3 H1 HT 0.417000 1.00800 0 + 25925 TIP3 553 TIP3 H2 HT 0.417000 1.00800 0 + 25926 TIP3 554 TIP3 OH2 OT -0.834000 15.9994 0 + 25927 TIP3 554 TIP3 H1 HT 0.417000 1.00800 0 + 25928 TIP3 554 TIP3 H2 HT 0.417000 1.00800 0 + 25929 TIP3 555 TIP3 OH2 OT -0.834000 15.9994 0 + 25930 TIP3 555 TIP3 H1 HT 0.417000 1.00800 0 + 25931 TIP3 555 TIP3 H2 HT 0.417000 1.00800 0 + 25932 TIP3 556 TIP3 OH2 OT -0.834000 15.9994 0 + 25933 TIP3 556 TIP3 H1 HT 0.417000 1.00800 0 + 25934 TIP3 556 TIP3 H2 HT 0.417000 1.00800 0 + 25935 TIP3 557 TIP3 OH2 OT -0.834000 15.9994 0 + 25936 TIP3 557 TIP3 H1 HT 0.417000 1.00800 0 + 25937 TIP3 557 TIP3 H2 HT 0.417000 1.00800 0 + 25938 TIP3 558 TIP3 OH2 OT -0.834000 15.9994 0 + 25939 TIP3 558 TIP3 H1 HT 0.417000 1.00800 0 + 25940 TIP3 558 TIP3 H2 HT 0.417000 1.00800 0 + 25941 TIP3 559 TIP3 OH2 OT -0.834000 15.9994 0 + 25942 TIP3 559 TIP3 H1 HT 0.417000 1.00800 0 + 25943 TIP3 559 TIP3 H2 HT 0.417000 1.00800 0 + 25944 TIP3 560 TIP3 OH2 OT -0.834000 15.9994 0 + 25945 TIP3 560 TIP3 H1 HT 0.417000 1.00800 0 + 25946 TIP3 560 TIP3 H2 HT 0.417000 1.00800 0 + 25947 TIP3 561 TIP3 OH2 OT -0.834000 15.9994 0 + 25948 TIP3 561 TIP3 H1 HT 0.417000 1.00800 0 + 25949 TIP3 561 TIP3 H2 HT 0.417000 1.00800 0 + 25950 TIP3 562 TIP3 OH2 OT -0.834000 15.9994 0 + 25951 TIP3 562 TIP3 H1 HT 0.417000 1.00800 0 + 25952 TIP3 562 TIP3 H2 HT 0.417000 1.00800 0 + 25953 TIP3 563 TIP3 OH2 OT -0.834000 15.9994 0 + 25954 TIP3 563 TIP3 H1 HT 0.417000 1.00800 0 + 25955 TIP3 563 TIP3 H2 HT 0.417000 1.00800 0 + 25956 TIP3 564 TIP3 OH2 OT -0.834000 15.9994 0 + 25957 TIP3 564 TIP3 H1 HT 0.417000 1.00800 0 + 25958 TIP3 564 TIP3 H2 HT 0.417000 1.00800 0 + 25959 TIP3 565 TIP3 OH2 OT -0.834000 15.9994 0 + 25960 TIP3 565 TIP3 H1 HT 0.417000 1.00800 0 + 25961 TIP3 565 TIP3 H2 HT 0.417000 1.00800 0 + 25962 TIP3 566 TIP3 OH2 OT -0.834000 15.9994 0 + 25963 TIP3 566 TIP3 H1 HT 0.417000 1.00800 0 + 25964 TIP3 566 TIP3 H2 HT 0.417000 1.00800 0 + 25965 TIP3 567 TIP3 OH2 OT -0.834000 15.9994 0 + 25966 TIP3 567 TIP3 H1 HT 0.417000 1.00800 0 + 25967 TIP3 567 TIP3 H2 HT 0.417000 1.00800 0 + 25968 TIP3 568 TIP3 OH2 OT -0.834000 15.9994 0 + 25969 TIP3 568 TIP3 H1 HT 0.417000 1.00800 0 + 25970 TIP3 568 TIP3 H2 HT 0.417000 1.00800 0 + 25971 TIP3 569 TIP3 OH2 OT -0.834000 15.9994 0 + 25972 TIP3 569 TIP3 H1 HT 0.417000 1.00800 0 + 25973 TIP3 569 TIP3 H2 HT 0.417000 1.00800 0 + 25974 TIP3 570 TIP3 OH2 OT -0.834000 15.9994 0 + 25975 TIP3 570 TIP3 H1 HT 0.417000 1.00800 0 + 25976 TIP3 570 TIP3 H2 HT 0.417000 1.00800 0 + 25977 TIP3 571 TIP3 OH2 OT -0.834000 15.9994 0 + 25978 TIP3 571 TIP3 H1 HT 0.417000 1.00800 0 + 25979 TIP3 571 TIP3 H2 HT 0.417000 1.00800 0 + 25980 TIP3 572 TIP3 OH2 OT -0.834000 15.9994 0 + 25981 TIP3 572 TIP3 H1 HT 0.417000 1.00800 0 + 25982 TIP3 572 TIP3 H2 HT 0.417000 1.00800 0 + 25983 TIP3 573 TIP3 OH2 OT -0.834000 15.9994 0 + 25984 TIP3 573 TIP3 H1 HT 0.417000 1.00800 0 + 25985 TIP3 573 TIP3 H2 HT 0.417000 1.00800 0 + 25986 TIP3 574 TIP3 OH2 OT -0.834000 15.9994 0 + 25987 TIP3 574 TIP3 H1 HT 0.417000 1.00800 0 + 25988 TIP3 574 TIP3 H2 HT 0.417000 1.00800 0 + 25989 TIP3 575 TIP3 OH2 OT -0.834000 15.9994 0 + 25990 TIP3 575 TIP3 H1 HT 0.417000 1.00800 0 + 25991 TIP3 575 TIP3 H2 HT 0.417000 1.00800 0 + 25992 TIP3 576 TIP3 OH2 OT -0.834000 15.9994 0 + 25993 TIP3 576 TIP3 H1 HT 0.417000 1.00800 0 + 25994 TIP3 576 TIP3 H2 HT 0.417000 1.00800 0 + 25995 TIP3 577 TIP3 OH2 OT -0.834000 15.9994 0 + 25996 TIP3 577 TIP3 H1 HT 0.417000 1.00800 0 + 25997 TIP3 577 TIP3 H2 HT 0.417000 1.00800 0 + 25998 TIP3 578 TIP3 OH2 OT -0.834000 15.9994 0 + 25999 TIP3 578 TIP3 H1 HT 0.417000 1.00800 0 + 26000 TIP3 578 TIP3 H2 HT 0.417000 1.00800 0 + 26001 TIP3 579 TIP3 OH2 OT -0.834000 15.9994 0 + 26002 TIP3 579 TIP3 H1 HT 0.417000 1.00800 0 + 26003 TIP3 579 TIP3 H2 HT 0.417000 1.00800 0 + 26004 TIP3 580 TIP3 OH2 OT -0.834000 15.9994 0 + 26005 TIP3 580 TIP3 H1 HT 0.417000 1.00800 0 + 26006 TIP3 580 TIP3 H2 HT 0.417000 1.00800 0 + 26007 TIP3 581 TIP3 OH2 OT -0.834000 15.9994 0 + 26008 TIP3 581 TIP3 H1 HT 0.417000 1.00800 0 + 26009 TIP3 581 TIP3 H2 HT 0.417000 1.00800 0 + 26010 TIP3 582 TIP3 OH2 OT -0.834000 15.9994 0 + 26011 TIP3 582 TIP3 H1 HT 0.417000 1.00800 0 + 26012 TIP3 582 TIP3 H2 HT 0.417000 1.00800 0 + 26013 TIP3 583 TIP3 OH2 OT -0.834000 15.9994 0 + 26014 TIP3 583 TIP3 H1 HT 0.417000 1.00800 0 + 26015 TIP3 583 TIP3 H2 HT 0.417000 1.00800 0 + 26016 TIP3 584 TIP3 OH2 OT -0.834000 15.9994 0 + 26017 TIP3 584 TIP3 H1 HT 0.417000 1.00800 0 + 26018 TIP3 584 TIP3 H2 HT 0.417000 1.00800 0 + 26019 TIP3 585 TIP3 OH2 OT -0.834000 15.9994 0 + 26020 TIP3 585 TIP3 H1 HT 0.417000 1.00800 0 + 26021 TIP3 585 TIP3 H2 HT 0.417000 1.00800 0 + 26022 TIP3 586 TIP3 OH2 OT -0.834000 15.9994 0 + 26023 TIP3 586 TIP3 H1 HT 0.417000 1.00800 0 + 26024 TIP3 586 TIP3 H2 HT 0.417000 1.00800 0 + 26025 TIP3 587 TIP3 OH2 OT -0.834000 15.9994 0 + 26026 TIP3 587 TIP3 H1 HT 0.417000 1.00800 0 + 26027 TIP3 587 TIP3 H2 HT 0.417000 1.00800 0 + 26028 TIP3 588 TIP3 OH2 OT -0.834000 15.9994 0 + 26029 TIP3 588 TIP3 H1 HT 0.417000 1.00800 0 + 26030 TIP3 588 TIP3 H2 HT 0.417000 1.00800 0 + 26031 TIP3 589 TIP3 OH2 OT -0.834000 15.9994 0 + 26032 TIP3 589 TIP3 H1 HT 0.417000 1.00800 0 + 26033 TIP3 589 TIP3 H2 HT 0.417000 1.00800 0 + 26034 TIP3 590 TIP3 OH2 OT -0.834000 15.9994 0 + 26035 TIP3 590 TIP3 H1 HT 0.417000 1.00800 0 + 26036 TIP3 590 TIP3 H2 HT 0.417000 1.00800 0 + 26037 TIP3 591 TIP3 OH2 OT -0.834000 15.9994 0 + 26038 TIP3 591 TIP3 H1 HT 0.417000 1.00800 0 + 26039 TIP3 591 TIP3 H2 HT 0.417000 1.00800 0 + 26040 TIP3 592 TIP3 OH2 OT -0.834000 15.9994 0 + 26041 TIP3 592 TIP3 H1 HT 0.417000 1.00800 0 + 26042 TIP3 592 TIP3 H2 HT 0.417000 1.00800 0 + 26043 TIP3 593 TIP3 OH2 OT -0.834000 15.9994 0 + 26044 TIP3 593 TIP3 H1 HT 0.417000 1.00800 0 + 26045 TIP3 593 TIP3 H2 HT 0.417000 1.00800 0 + 26046 TIP3 594 TIP3 OH2 OT -0.834000 15.9994 0 + 26047 TIP3 594 TIP3 H1 HT 0.417000 1.00800 0 + 26048 TIP3 594 TIP3 H2 HT 0.417000 1.00800 0 + 26049 TIP3 595 TIP3 OH2 OT -0.834000 15.9994 0 + 26050 TIP3 595 TIP3 H1 HT 0.417000 1.00800 0 + 26051 TIP3 595 TIP3 H2 HT 0.417000 1.00800 0 + 26052 TIP3 596 TIP3 OH2 OT -0.834000 15.9994 0 + 26053 TIP3 596 TIP3 H1 HT 0.417000 1.00800 0 + 26054 TIP3 596 TIP3 H2 HT 0.417000 1.00800 0 + 26055 TIP3 597 TIP3 OH2 OT -0.834000 15.9994 0 + 26056 TIP3 597 TIP3 H1 HT 0.417000 1.00800 0 + 26057 TIP3 597 TIP3 H2 HT 0.417000 1.00800 0 + 26058 TIP3 598 TIP3 OH2 OT -0.834000 15.9994 0 + 26059 TIP3 598 TIP3 H1 HT 0.417000 1.00800 0 + 26060 TIP3 598 TIP3 H2 HT 0.417000 1.00800 0 + 26061 TIP3 599 TIP3 OH2 OT -0.834000 15.9994 0 + 26062 TIP3 599 TIP3 H1 HT 0.417000 1.00800 0 + 26063 TIP3 599 TIP3 H2 HT 0.417000 1.00800 0 + 26064 TIP3 600 TIP3 OH2 OT -0.834000 15.9994 0 + 26065 TIP3 600 TIP3 H1 HT 0.417000 1.00800 0 + 26066 TIP3 600 TIP3 H2 HT 0.417000 1.00800 0 + 26067 TIP3 601 TIP3 OH2 OT -0.834000 15.9994 0 + 26068 TIP3 601 TIP3 H1 HT 0.417000 1.00800 0 + 26069 TIP3 601 TIP3 H2 HT 0.417000 1.00800 0 + 26070 TIP3 602 TIP3 OH2 OT -0.834000 15.9994 0 + 26071 TIP3 602 TIP3 H1 HT 0.417000 1.00800 0 + 26072 TIP3 602 TIP3 H2 HT 0.417000 1.00800 0 + 26073 TIP3 603 TIP3 OH2 OT -0.834000 15.9994 0 + 26074 TIP3 603 TIP3 H1 HT 0.417000 1.00800 0 + 26075 TIP3 603 TIP3 H2 HT 0.417000 1.00800 0 + 26076 TIP3 604 TIP3 OH2 OT -0.834000 15.9994 0 + 26077 TIP3 604 TIP3 H1 HT 0.417000 1.00800 0 + 26078 TIP3 604 TIP3 H2 HT 0.417000 1.00800 0 + 26079 TIP3 605 TIP3 OH2 OT -0.834000 15.9994 0 + 26080 TIP3 605 TIP3 H1 HT 0.417000 1.00800 0 + 26081 TIP3 605 TIP3 H2 HT 0.417000 1.00800 0 + 26082 TIP3 606 TIP3 OH2 OT -0.834000 15.9994 0 + 26083 TIP3 606 TIP3 H1 HT 0.417000 1.00800 0 + 26084 TIP3 606 TIP3 H2 HT 0.417000 1.00800 0 + 26085 TIP3 607 TIP3 OH2 OT -0.834000 15.9994 0 + 26086 TIP3 607 TIP3 H1 HT 0.417000 1.00800 0 + 26087 TIP3 607 TIP3 H2 HT 0.417000 1.00800 0 + 26088 TIP3 608 TIP3 OH2 OT -0.834000 15.9994 0 + 26089 TIP3 608 TIP3 H1 HT 0.417000 1.00800 0 + 26090 TIP3 608 TIP3 H2 HT 0.417000 1.00800 0 + 26091 TIP3 609 TIP3 OH2 OT -0.834000 15.9994 0 + 26092 TIP3 609 TIP3 H1 HT 0.417000 1.00800 0 + 26093 TIP3 609 TIP3 H2 HT 0.417000 1.00800 0 + 26094 TIP3 610 TIP3 OH2 OT -0.834000 15.9994 0 + 26095 TIP3 610 TIP3 H1 HT 0.417000 1.00800 0 + 26096 TIP3 610 TIP3 H2 HT 0.417000 1.00800 0 + 26097 TIP3 611 TIP3 OH2 OT -0.834000 15.9994 0 + 26098 TIP3 611 TIP3 H1 HT 0.417000 1.00800 0 + 26099 TIP3 611 TIP3 H2 HT 0.417000 1.00800 0 + 26100 TIP3 612 TIP3 OH2 OT -0.834000 15.9994 0 + 26101 TIP3 612 TIP3 H1 HT 0.417000 1.00800 0 + 26102 TIP3 612 TIP3 H2 HT 0.417000 1.00800 0 + 26103 TIP3 613 TIP3 OH2 OT -0.834000 15.9994 0 + 26104 TIP3 613 TIP3 H1 HT 0.417000 1.00800 0 + 26105 TIP3 613 TIP3 H2 HT 0.417000 1.00800 0 + 26106 TIP3 614 TIP3 OH2 OT -0.834000 15.9994 0 + 26107 TIP3 614 TIP3 H1 HT 0.417000 1.00800 0 + 26108 TIP3 614 TIP3 H2 HT 0.417000 1.00800 0 + 26109 TIP3 615 TIP3 OH2 OT -0.834000 15.9994 0 + 26110 TIP3 615 TIP3 H1 HT 0.417000 1.00800 0 + 26111 TIP3 615 TIP3 H2 HT 0.417000 1.00800 0 + 26112 TIP3 616 TIP3 OH2 OT -0.834000 15.9994 0 + 26113 TIP3 616 TIP3 H1 HT 0.417000 1.00800 0 + 26114 TIP3 616 TIP3 H2 HT 0.417000 1.00800 0 + 26115 TIP3 617 TIP3 OH2 OT -0.834000 15.9994 0 + 26116 TIP3 617 TIP3 H1 HT 0.417000 1.00800 0 + 26117 TIP3 617 TIP3 H2 HT 0.417000 1.00800 0 + 26118 TIP3 618 TIP3 OH2 OT -0.834000 15.9994 0 + 26119 TIP3 618 TIP3 H1 HT 0.417000 1.00800 0 + 26120 TIP3 618 TIP3 H2 HT 0.417000 1.00800 0 + 26121 TIP3 619 TIP3 OH2 OT -0.834000 15.9994 0 + 26122 TIP3 619 TIP3 H1 HT 0.417000 1.00800 0 + 26123 TIP3 619 TIP3 H2 HT 0.417000 1.00800 0 + 26124 TIP3 620 TIP3 OH2 OT -0.834000 15.9994 0 + 26125 TIP3 620 TIP3 H1 HT 0.417000 1.00800 0 + 26126 TIP3 620 TIP3 H2 HT 0.417000 1.00800 0 + 26127 TIP3 621 TIP3 OH2 OT -0.834000 15.9994 0 + 26128 TIP3 621 TIP3 H1 HT 0.417000 1.00800 0 + 26129 TIP3 621 TIP3 H2 HT 0.417000 1.00800 0 + 26130 TIP3 622 TIP3 OH2 OT -0.834000 15.9994 0 + 26131 TIP3 622 TIP3 H1 HT 0.417000 1.00800 0 + 26132 TIP3 622 TIP3 H2 HT 0.417000 1.00800 0 + 26133 TIP3 623 TIP3 OH2 OT -0.834000 15.9994 0 + 26134 TIP3 623 TIP3 H1 HT 0.417000 1.00800 0 + 26135 TIP3 623 TIP3 H2 HT 0.417000 1.00800 0 + 26136 TIP3 624 TIP3 OH2 OT -0.834000 15.9994 0 + 26137 TIP3 624 TIP3 H1 HT 0.417000 1.00800 0 + 26138 TIP3 624 TIP3 H2 HT 0.417000 1.00800 0 + 26139 TIP3 625 TIP3 OH2 OT -0.834000 15.9994 0 + 26140 TIP3 625 TIP3 H1 HT 0.417000 1.00800 0 + 26141 TIP3 625 TIP3 H2 HT 0.417000 1.00800 0 + 26142 TIP3 626 TIP3 OH2 OT -0.834000 15.9994 0 + 26143 TIP3 626 TIP3 H1 HT 0.417000 1.00800 0 + 26144 TIP3 626 TIP3 H2 HT 0.417000 1.00800 0 + 26145 TIP3 627 TIP3 OH2 OT -0.834000 15.9994 0 + 26146 TIP3 627 TIP3 H1 HT 0.417000 1.00800 0 + 26147 TIP3 627 TIP3 H2 HT 0.417000 1.00800 0 + 26148 TIP3 628 TIP3 OH2 OT -0.834000 15.9994 0 + 26149 TIP3 628 TIP3 H1 HT 0.417000 1.00800 0 + 26150 TIP3 628 TIP3 H2 HT 0.417000 1.00800 0 + 26151 TIP3 629 TIP3 OH2 OT -0.834000 15.9994 0 + 26152 TIP3 629 TIP3 H1 HT 0.417000 1.00800 0 + 26153 TIP3 629 TIP3 H2 HT 0.417000 1.00800 0 + 26154 TIP3 630 TIP3 OH2 OT -0.834000 15.9994 0 + 26155 TIP3 630 TIP3 H1 HT 0.417000 1.00800 0 + 26156 TIP3 630 TIP3 H2 HT 0.417000 1.00800 0 + 26157 TIP3 631 TIP3 OH2 OT -0.834000 15.9994 0 + 26158 TIP3 631 TIP3 H1 HT 0.417000 1.00800 0 + 26159 TIP3 631 TIP3 H2 HT 0.417000 1.00800 0 + 26160 TIP3 632 TIP3 OH2 OT -0.834000 15.9994 0 + 26161 TIP3 632 TIP3 H1 HT 0.417000 1.00800 0 + 26162 TIP3 632 TIP3 H2 HT 0.417000 1.00800 0 + 26163 TIP3 633 TIP3 OH2 OT -0.834000 15.9994 0 + 26164 TIP3 633 TIP3 H1 HT 0.417000 1.00800 0 + 26165 TIP3 633 TIP3 H2 HT 0.417000 1.00800 0 + 26166 TIP3 634 TIP3 OH2 OT -0.834000 15.9994 0 + 26167 TIP3 634 TIP3 H1 HT 0.417000 1.00800 0 + 26168 TIP3 634 TIP3 H2 HT 0.417000 1.00800 0 + 26169 TIP3 635 TIP3 OH2 OT -0.834000 15.9994 0 + 26170 TIP3 635 TIP3 H1 HT 0.417000 1.00800 0 + 26171 TIP3 635 TIP3 H2 HT 0.417000 1.00800 0 + 26172 TIP3 636 TIP3 OH2 OT -0.834000 15.9994 0 + 26173 TIP3 636 TIP3 H1 HT 0.417000 1.00800 0 + 26174 TIP3 636 TIP3 H2 HT 0.417000 1.00800 0 + 26175 TIP3 637 TIP3 OH2 OT -0.834000 15.9994 0 + 26176 TIP3 637 TIP3 H1 HT 0.417000 1.00800 0 + 26177 TIP3 637 TIP3 H2 HT 0.417000 1.00800 0 + 26178 TIP3 638 TIP3 OH2 OT -0.834000 15.9994 0 + 26179 TIP3 638 TIP3 H1 HT 0.417000 1.00800 0 + 26180 TIP3 638 TIP3 H2 HT 0.417000 1.00800 0 + 26181 TIP3 639 TIP3 OH2 OT -0.834000 15.9994 0 + 26182 TIP3 639 TIP3 H1 HT 0.417000 1.00800 0 + 26183 TIP3 639 TIP3 H2 HT 0.417000 1.00800 0 + 26184 TIP3 640 TIP3 OH2 OT -0.834000 15.9994 0 + 26185 TIP3 640 TIP3 H1 HT 0.417000 1.00800 0 + 26186 TIP3 640 TIP3 H2 HT 0.417000 1.00800 0 + 26187 TIP3 641 TIP3 OH2 OT -0.834000 15.9994 0 + 26188 TIP3 641 TIP3 H1 HT 0.417000 1.00800 0 + 26189 TIP3 641 TIP3 H2 HT 0.417000 1.00800 0 + 26190 TIP3 642 TIP3 OH2 OT -0.834000 15.9994 0 + 26191 TIP3 642 TIP3 H1 HT 0.417000 1.00800 0 + 26192 TIP3 642 TIP3 H2 HT 0.417000 1.00800 0 + 26193 TIP3 643 TIP3 OH2 OT -0.834000 15.9994 0 + 26194 TIP3 643 TIP3 H1 HT 0.417000 1.00800 0 + 26195 TIP3 643 TIP3 H2 HT 0.417000 1.00800 0 + 26196 TIP3 644 TIP3 OH2 OT -0.834000 15.9994 0 + 26197 TIP3 644 TIP3 H1 HT 0.417000 1.00800 0 + 26198 TIP3 644 TIP3 H2 HT 0.417000 1.00800 0 + 26199 TIP3 645 TIP3 OH2 OT -0.834000 15.9994 0 + 26200 TIP3 645 TIP3 H1 HT 0.417000 1.00800 0 + 26201 TIP3 645 TIP3 H2 HT 0.417000 1.00800 0 + 26202 TIP3 646 TIP3 OH2 OT -0.834000 15.9994 0 + 26203 TIP3 646 TIP3 H1 HT 0.417000 1.00800 0 + 26204 TIP3 646 TIP3 H2 HT 0.417000 1.00800 0 + 26205 TIP3 647 TIP3 OH2 OT -0.834000 15.9994 0 + 26206 TIP3 647 TIP3 H1 HT 0.417000 1.00800 0 + 26207 TIP3 647 TIP3 H2 HT 0.417000 1.00800 0 + 26208 TIP3 648 TIP3 OH2 OT -0.834000 15.9994 0 + 26209 TIP3 648 TIP3 H1 HT 0.417000 1.00800 0 + 26210 TIP3 648 TIP3 H2 HT 0.417000 1.00800 0 + 26211 TIP3 649 TIP3 OH2 OT -0.834000 15.9994 0 + 26212 TIP3 649 TIP3 H1 HT 0.417000 1.00800 0 + 26213 TIP3 649 TIP3 H2 HT 0.417000 1.00800 0 + 26214 TIP3 650 TIP3 OH2 OT -0.834000 15.9994 0 + 26215 TIP3 650 TIP3 H1 HT 0.417000 1.00800 0 + 26216 TIP3 650 TIP3 H2 HT 0.417000 1.00800 0 + 26217 TIP3 651 TIP3 OH2 OT -0.834000 15.9994 0 + 26218 TIP3 651 TIP3 H1 HT 0.417000 1.00800 0 + 26219 TIP3 651 TIP3 H2 HT 0.417000 1.00800 0 + 26220 TIP3 652 TIP3 OH2 OT -0.834000 15.9994 0 + 26221 TIP3 652 TIP3 H1 HT 0.417000 1.00800 0 + 26222 TIP3 652 TIP3 H2 HT 0.417000 1.00800 0 + 26223 TIP3 653 TIP3 OH2 OT -0.834000 15.9994 0 + 26224 TIP3 653 TIP3 H1 HT 0.417000 1.00800 0 + 26225 TIP3 653 TIP3 H2 HT 0.417000 1.00800 0 + 26226 TIP3 654 TIP3 OH2 OT -0.834000 15.9994 0 + 26227 TIP3 654 TIP3 H1 HT 0.417000 1.00800 0 + 26228 TIP3 654 TIP3 H2 HT 0.417000 1.00800 0 + 26229 TIP3 655 TIP3 OH2 OT -0.834000 15.9994 0 + 26230 TIP3 655 TIP3 H1 HT 0.417000 1.00800 0 + 26231 TIP3 655 TIP3 H2 HT 0.417000 1.00800 0 + 26232 TIP3 656 TIP3 OH2 OT -0.834000 15.9994 0 + 26233 TIP3 656 TIP3 H1 HT 0.417000 1.00800 0 + 26234 TIP3 656 TIP3 H2 HT 0.417000 1.00800 0 + 26235 TIP3 657 TIP3 OH2 OT -0.834000 15.9994 0 + 26236 TIP3 657 TIP3 H1 HT 0.417000 1.00800 0 + 26237 TIP3 657 TIP3 H2 HT 0.417000 1.00800 0 + 26238 TIP3 658 TIP3 OH2 OT -0.834000 15.9994 0 + 26239 TIP3 658 TIP3 H1 HT 0.417000 1.00800 0 + 26240 TIP3 658 TIP3 H2 HT 0.417000 1.00800 0 + 26241 TIP3 659 TIP3 OH2 OT -0.834000 15.9994 0 + 26242 TIP3 659 TIP3 H1 HT 0.417000 1.00800 0 + 26243 TIP3 659 TIP3 H2 HT 0.417000 1.00800 0 + 26244 TIP3 660 TIP3 OH2 OT -0.834000 15.9994 0 + 26245 TIP3 660 TIP3 H1 HT 0.417000 1.00800 0 + 26246 TIP3 660 TIP3 H2 HT 0.417000 1.00800 0 + 26247 TIP3 661 TIP3 OH2 OT -0.834000 15.9994 0 + 26248 TIP3 661 TIP3 H1 HT 0.417000 1.00800 0 + 26249 TIP3 661 TIP3 H2 HT 0.417000 1.00800 0 + 26250 TIP3 662 TIP3 OH2 OT -0.834000 15.9994 0 + 26251 TIP3 662 TIP3 H1 HT 0.417000 1.00800 0 + 26252 TIP3 662 TIP3 H2 HT 0.417000 1.00800 0 + 26253 TIP3 663 TIP3 OH2 OT -0.834000 15.9994 0 + 26254 TIP3 663 TIP3 H1 HT 0.417000 1.00800 0 + 26255 TIP3 663 TIP3 H2 HT 0.417000 1.00800 0 + 26256 TIP3 664 TIP3 OH2 OT -0.834000 15.9994 0 + 26257 TIP3 664 TIP3 H1 HT 0.417000 1.00800 0 + 26258 TIP3 664 TIP3 H2 HT 0.417000 1.00800 0 + 26259 TIP3 665 TIP3 OH2 OT -0.834000 15.9994 0 + 26260 TIP3 665 TIP3 H1 HT 0.417000 1.00800 0 + 26261 TIP3 665 TIP3 H2 HT 0.417000 1.00800 0 + 26262 TIP3 666 TIP3 OH2 OT -0.834000 15.9994 0 + 26263 TIP3 666 TIP3 H1 HT 0.417000 1.00800 0 + 26264 TIP3 666 TIP3 H2 HT 0.417000 1.00800 0 + 26265 TIP3 667 TIP3 OH2 OT -0.834000 15.9994 0 + 26266 TIP3 667 TIP3 H1 HT 0.417000 1.00800 0 + 26267 TIP3 667 TIP3 H2 HT 0.417000 1.00800 0 + 26268 TIP3 668 TIP3 OH2 OT -0.834000 15.9994 0 + 26269 TIP3 668 TIP3 H1 HT 0.417000 1.00800 0 + 26270 TIP3 668 TIP3 H2 HT 0.417000 1.00800 0 + 26271 TIP3 669 TIP3 OH2 OT -0.834000 15.9994 0 + 26272 TIP3 669 TIP3 H1 HT 0.417000 1.00800 0 + 26273 TIP3 669 TIP3 H2 HT 0.417000 1.00800 0 + 26274 TIP3 670 TIP3 OH2 OT -0.834000 15.9994 0 + 26275 TIP3 670 TIP3 H1 HT 0.417000 1.00800 0 + 26276 TIP3 670 TIP3 H2 HT 0.417000 1.00800 0 + 26277 TIP3 671 TIP3 OH2 OT -0.834000 15.9994 0 + 26278 TIP3 671 TIP3 H1 HT 0.417000 1.00800 0 + 26279 TIP3 671 TIP3 H2 HT 0.417000 1.00800 0 + 26280 TIP3 672 TIP3 OH2 OT -0.834000 15.9994 0 + 26281 TIP3 672 TIP3 H1 HT 0.417000 1.00800 0 + 26282 TIP3 672 TIP3 H2 HT 0.417000 1.00800 0 + 26283 TIP3 673 TIP3 OH2 OT -0.834000 15.9994 0 + 26284 TIP3 673 TIP3 H1 HT 0.417000 1.00800 0 + 26285 TIP3 673 TIP3 H2 HT 0.417000 1.00800 0 + 26286 TIP3 674 TIP3 OH2 OT -0.834000 15.9994 0 + 26287 TIP3 674 TIP3 H1 HT 0.417000 1.00800 0 + 26288 TIP3 674 TIP3 H2 HT 0.417000 1.00800 0 + 26289 TIP3 675 TIP3 OH2 OT -0.834000 15.9994 0 + 26290 TIP3 675 TIP3 H1 HT 0.417000 1.00800 0 + 26291 TIP3 675 TIP3 H2 HT 0.417000 1.00800 0 + 26292 TIP3 676 TIP3 OH2 OT -0.834000 15.9994 0 + 26293 TIP3 676 TIP3 H1 HT 0.417000 1.00800 0 + 26294 TIP3 676 TIP3 H2 HT 0.417000 1.00800 0 + 26295 TIP3 677 TIP3 OH2 OT -0.834000 15.9994 0 + 26296 TIP3 677 TIP3 H1 HT 0.417000 1.00800 0 + 26297 TIP3 677 TIP3 H2 HT 0.417000 1.00800 0 + 26298 TIP3 678 TIP3 OH2 OT -0.834000 15.9994 0 + 26299 TIP3 678 TIP3 H1 HT 0.417000 1.00800 0 + 26300 TIP3 678 TIP3 H2 HT 0.417000 1.00800 0 + 26301 TIP3 679 TIP3 OH2 OT -0.834000 15.9994 0 + 26302 TIP3 679 TIP3 H1 HT 0.417000 1.00800 0 + 26303 TIP3 679 TIP3 H2 HT 0.417000 1.00800 0 + 26304 TIP3 680 TIP3 OH2 OT -0.834000 15.9994 0 + 26305 TIP3 680 TIP3 H1 HT 0.417000 1.00800 0 + 26306 TIP3 680 TIP3 H2 HT 0.417000 1.00800 0 + 26307 TIP3 681 TIP3 OH2 OT -0.834000 15.9994 0 + 26308 TIP3 681 TIP3 H1 HT 0.417000 1.00800 0 + 26309 TIP3 681 TIP3 H2 HT 0.417000 1.00800 0 + 26310 TIP3 682 TIP3 OH2 OT -0.834000 15.9994 0 + 26311 TIP3 682 TIP3 H1 HT 0.417000 1.00800 0 + 26312 TIP3 682 TIP3 H2 HT 0.417000 1.00800 0 + 26313 TIP3 683 TIP3 OH2 OT -0.834000 15.9994 0 + 26314 TIP3 683 TIP3 H1 HT 0.417000 1.00800 0 + 26315 TIP3 683 TIP3 H2 HT 0.417000 1.00800 0 + 26316 TIP3 684 TIP3 OH2 OT -0.834000 15.9994 0 + 26317 TIP3 684 TIP3 H1 HT 0.417000 1.00800 0 + 26318 TIP3 684 TIP3 H2 HT 0.417000 1.00800 0 + 26319 TIP3 685 TIP3 OH2 OT -0.834000 15.9994 0 + 26320 TIP3 685 TIP3 H1 HT 0.417000 1.00800 0 + 26321 TIP3 685 TIP3 H2 HT 0.417000 1.00800 0 + 26322 TIP3 686 TIP3 OH2 OT -0.834000 15.9994 0 + 26323 TIP3 686 TIP3 H1 HT 0.417000 1.00800 0 + 26324 TIP3 686 TIP3 H2 HT 0.417000 1.00800 0 + 26325 TIP3 687 TIP3 OH2 OT -0.834000 15.9994 0 + 26326 TIP3 687 TIP3 H1 HT 0.417000 1.00800 0 + 26327 TIP3 687 TIP3 H2 HT 0.417000 1.00800 0 + 26328 TIP3 688 TIP3 OH2 OT -0.834000 15.9994 0 + 26329 TIP3 688 TIP3 H1 HT 0.417000 1.00800 0 + 26330 TIP3 688 TIP3 H2 HT 0.417000 1.00800 0 + 26331 TIP3 689 TIP3 OH2 OT -0.834000 15.9994 0 + 26332 TIP3 689 TIP3 H1 HT 0.417000 1.00800 0 + 26333 TIP3 689 TIP3 H2 HT 0.417000 1.00800 0 + 26334 TIP3 690 TIP3 OH2 OT -0.834000 15.9994 0 + 26335 TIP3 690 TIP3 H1 HT 0.417000 1.00800 0 + 26336 TIP3 690 TIP3 H2 HT 0.417000 1.00800 0 + 26337 TIP3 691 TIP3 OH2 OT -0.834000 15.9994 0 + 26338 TIP3 691 TIP3 H1 HT 0.417000 1.00800 0 + 26339 TIP3 691 TIP3 H2 HT 0.417000 1.00800 0 + 26340 TIP3 692 TIP3 OH2 OT -0.834000 15.9994 0 + 26341 TIP3 692 TIP3 H1 HT 0.417000 1.00800 0 + 26342 TIP3 692 TIP3 H2 HT 0.417000 1.00800 0 + 26343 TIP3 693 TIP3 OH2 OT -0.834000 15.9994 0 + 26344 TIP3 693 TIP3 H1 HT 0.417000 1.00800 0 + 26345 TIP3 693 TIP3 H2 HT 0.417000 1.00800 0 + 26346 TIP3 694 TIP3 OH2 OT -0.834000 15.9994 0 + 26347 TIP3 694 TIP3 H1 HT 0.417000 1.00800 0 + 26348 TIP3 694 TIP3 H2 HT 0.417000 1.00800 0 + 26349 TIP3 695 TIP3 OH2 OT -0.834000 15.9994 0 + 26350 TIP3 695 TIP3 H1 HT 0.417000 1.00800 0 + 26351 TIP3 695 TIP3 H2 HT 0.417000 1.00800 0 + 26352 TIP3 696 TIP3 OH2 OT -0.834000 15.9994 0 + 26353 TIP3 696 TIP3 H1 HT 0.417000 1.00800 0 + 26354 TIP3 696 TIP3 H2 HT 0.417000 1.00800 0 + 26355 TIP3 697 TIP3 OH2 OT -0.834000 15.9994 0 + 26356 TIP3 697 TIP3 H1 HT 0.417000 1.00800 0 + 26357 TIP3 697 TIP3 H2 HT 0.417000 1.00800 0 + 26358 TIP3 698 TIP3 OH2 OT -0.834000 15.9994 0 + 26359 TIP3 698 TIP3 H1 HT 0.417000 1.00800 0 + 26360 TIP3 698 TIP3 H2 HT 0.417000 1.00800 0 + 26361 TIP3 699 TIP3 OH2 OT -0.834000 15.9994 0 + 26362 TIP3 699 TIP3 H1 HT 0.417000 1.00800 0 + 26363 TIP3 699 TIP3 H2 HT 0.417000 1.00800 0 + 26364 TIP3 700 TIP3 OH2 OT -0.834000 15.9994 0 + 26365 TIP3 700 TIP3 H1 HT 0.417000 1.00800 0 + 26366 TIP3 700 TIP3 H2 HT 0.417000 1.00800 0 + 26367 TIP3 701 TIP3 OH2 OT -0.834000 15.9994 0 + 26368 TIP3 701 TIP3 H1 HT 0.417000 1.00800 0 + 26369 TIP3 701 TIP3 H2 HT 0.417000 1.00800 0 + 26370 TIP3 702 TIP3 OH2 OT -0.834000 15.9994 0 + 26371 TIP3 702 TIP3 H1 HT 0.417000 1.00800 0 + 26372 TIP3 702 TIP3 H2 HT 0.417000 1.00800 0 + 26373 TIP3 703 TIP3 OH2 OT -0.834000 15.9994 0 + 26374 TIP3 703 TIP3 H1 HT 0.417000 1.00800 0 + 26375 TIP3 703 TIP3 H2 HT 0.417000 1.00800 0 + 26376 TIP3 704 TIP3 OH2 OT -0.834000 15.9994 0 + 26377 TIP3 704 TIP3 H1 HT 0.417000 1.00800 0 + 26378 TIP3 704 TIP3 H2 HT 0.417000 1.00800 0 + 26379 TIP3 705 TIP3 OH2 OT -0.834000 15.9994 0 + 26380 TIP3 705 TIP3 H1 HT 0.417000 1.00800 0 + 26381 TIP3 705 TIP3 H2 HT 0.417000 1.00800 0 + 26382 TIP3 706 TIP3 OH2 OT -0.834000 15.9994 0 + 26383 TIP3 706 TIP3 H1 HT 0.417000 1.00800 0 + 26384 TIP3 706 TIP3 H2 HT 0.417000 1.00800 0 + 26385 TIP3 707 TIP3 OH2 OT -0.834000 15.9994 0 + 26386 TIP3 707 TIP3 H1 HT 0.417000 1.00800 0 + 26387 TIP3 707 TIP3 H2 HT 0.417000 1.00800 0 + 26388 TIP3 708 TIP3 OH2 OT -0.834000 15.9994 0 + 26389 TIP3 708 TIP3 H1 HT 0.417000 1.00800 0 + 26390 TIP3 708 TIP3 H2 HT 0.417000 1.00800 0 + 26391 TIP3 709 TIP3 OH2 OT -0.834000 15.9994 0 + 26392 TIP3 709 TIP3 H1 HT 0.417000 1.00800 0 + 26393 TIP3 709 TIP3 H2 HT 0.417000 1.00800 0 + 26394 TIP3 710 TIP3 OH2 OT -0.834000 15.9994 0 + 26395 TIP3 710 TIP3 H1 HT 0.417000 1.00800 0 + 26396 TIP3 710 TIP3 H2 HT 0.417000 1.00800 0 + 26397 TIP3 711 TIP3 OH2 OT -0.834000 15.9994 0 + 26398 TIP3 711 TIP3 H1 HT 0.417000 1.00800 0 + 26399 TIP3 711 TIP3 H2 HT 0.417000 1.00800 0 + 26400 TIP3 712 TIP3 OH2 OT -0.834000 15.9994 0 + 26401 TIP3 712 TIP3 H1 HT 0.417000 1.00800 0 + 26402 TIP3 712 TIP3 H2 HT 0.417000 1.00800 0 + 26403 TIP3 713 TIP3 OH2 OT -0.834000 15.9994 0 + 26404 TIP3 713 TIP3 H1 HT 0.417000 1.00800 0 + 26405 TIP3 713 TIP3 H2 HT 0.417000 1.00800 0 + 26406 TIP3 714 TIP3 OH2 OT -0.834000 15.9994 0 + 26407 TIP3 714 TIP3 H1 HT 0.417000 1.00800 0 + 26408 TIP3 714 TIP3 H2 HT 0.417000 1.00800 0 + 26409 TIP3 715 TIP3 OH2 OT -0.834000 15.9994 0 + 26410 TIP3 715 TIP3 H1 HT 0.417000 1.00800 0 + 26411 TIP3 715 TIP3 H2 HT 0.417000 1.00800 0 + 26412 TIP3 716 TIP3 OH2 OT -0.834000 15.9994 0 + 26413 TIP3 716 TIP3 H1 HT 0.417000 1.00800 0 + 26414 TIP3 716 TIP3 H2 HT 0.417000 1.00800 0 + 26415 TIP3 717 TIP3 OH2 OT -0.834000 15.9994 0 + 26416 TIP3 717 TIP3 H1 HT 0.417000 1.00800 0 + 26417 TIP3 717 TIP3 H2 HT 0.417000 1.00800 0 + 26418 TIP3 718 TIP3 OH2 OT -0.834000 15.9994 0 + 26419 TIP3 718 TIP3 H1 HT 0.417000 1.00800 0 + 26420 TIP3 718 TIP3 H2 HT 0.417000 1.00800 0 + 26421 TIP3 719 TIP3 OH2 OT -0.834000 15.9994 0 + 26422 TIP3 719 TIP3 H1 HT 0.417000 1.00800 0 + 26423 TIP3 719 TIP3 H2 HT 0.417000 1.00800 0 + 26424 TIP3 720 TIP3 OH2 OT -0.834000 15.9994 0 + 26425 TIP3 720 TIP3 H1 HT 0.417000 1.00800 0 + 26426 TIP3 720 TIP3 H2 HT 0.417000 1.00800 0 + 26427 TIP3 721 TIP3 OH2 OT -0.834000 15.9994 0 + 26428 TIP3 721 TIP3 H1 HT 0.417000 1.00800 0 + 26429 TIP3 721 TIP3 H2 HT 0.417000 1.00800 0 + 26430 TIP3 722 TIP3 OH2 OT -0.834000 15.9994 0 + 26431 TIP3 722 TIP3 H1 HT 0.417000 1.00800 0 + 26432 TIP3 722 TIP3 H2 HT 0.417000 1.00800 0 + 26433 TIP3 723 TIP3 OH2 OT -0.834000 15.9994 0 + 26434 TIP3 723 TIP3 H1 HT 0.417000 1.00800 0 + 26435 TIP3 723 TIP3 H2 HT 0.417000 1.00800 0 + 26436 TIP3 724 TIP3 OH2 OT -0.834000 15.9994 0 + 26437 TIP3 724 TIP3 H1 HT 0.417000 1.00800 0 + 26438 TIP3 724 TIP3 H2 HT 0.417000 1.00800 0 + 26439 TIP3 725 TIP3 OH2 OT -0.834000 15.9994 0 + 26440 TIP3 725 TIP3 H1 HT 0.417000 1.00800 0 + 26441 TIP3 725 TIP3 H2 HT 0.417000 1.00800 0 + 26442 TIP3 726 TIP3 OH2 OT -0.834000 15.9994 0 + 26443 TIP3 726 TIP3 H1 HT 0.417000 1.00800 0 + 26444 TIP3 726 TIP3 H2 HT 0.417000 1.00800 0 + 26445 TIP3 727 TIP3 OH2 OT -0.834000 15.9994 0 + 26446 TIP3 727 TIP3 H1 HT 0.417000 1.00800 0 + 26447 TIP3 727 TIP3 H2 HT 0.417000 1.00800 0 + 26448 TIP3 728 TIP3 OH2 OT -0.834000 15.9994 0 + 26449 TIP3 728 TIP3 H1 HT 0.417000 1.00800 0 + 26450 TIP3 728 TIP3 H2 HT 0.417000 1.00800 0 + 26451 TIP3 729 TIP3 OH2 OT -0.834000 15.9994 0 + 26452 TIP3 729 TIP3 H1 HT 0.417000 1.00800 0 + 26453 TIP3 729 TIP3 H2 HT 0.417000 1.00800 0 + 26454 TIP3 730 TIP3 OH2 OT -0.834000 15.9994 0 + 26455 TIP3 730 TIP3 H1 HT 0.417000 1.00800 0 + 26456 TIP3 730 TIP3 H2 HT 0.417000 1.00800 0 + 26457 TIP3 731 TIP3 OH2 OT -0.834000 15.9994 0 + 26458 TIP3 731 TIP3 H1 HT 0.417000 1.00800 0 + 26459 TIP3 731 TIP3 H2 HT 0.417000 1.00800 0 + 26460 TIP3 732 TIP3 OH2 OT -0.834000 15.9994 0 + 26461 TIP3 732 TIP3 H1 HT 0.417000 1.00800 0 + 26462 TIP3 732 TIP3 H2 HT 0.417000 1.00800 0 + 26463 TIP3 733 TIP3 OH2 OT -0.834000 15.9994 0 + 26464 TIP3 733 TIP3 H1 HT 0.417000 1.00800 0 + 26465 TIP3 733 TIP3 H2 HT 0.417000 1.00800 0 + 26466 TIP3 734 TIP3 OH2 OT -0.834000 15.9994 0 + 26467 TIP3 734 TIP3 H1 HT 0.417000 1.00800 0 + 26468 TIP3 734 TIP3 H2 HT 0.417000 1.00800 0 + 26469 TIP3 735 TIP3 OH2 OT -0.834000 15.9994 0 + 26470 TIP3 735 TIP3 H1 HT 0.417000 1.00800 0 + 26471 TIP3 735 TIP3 H2 HT 0.417000 1.00800 0 + 26472 TIP3 736 TIP3 OH2 OT -0.834000 15.9994 0 + 26473 TIP3 736 TIP3 H1 HT 0.417000 1.00800 0 + 26474 TIP3 736 TIP3 H2 HT 0.417000 1.00800 0 + 26475 TIP3 737 TIP3 OH2 OT -0.834000 15.9994 0 + 26476 TIP3 737 TIP3 H1 HT 0.417000 1.00800 0 + 26477 TIP3 737 TIP3 H2 HT 0.417000 1.00800 0 + 26478 TIP3 738 TIP3 OH2 OT -0.834000 15.9994 0 + 26479 TIP3 738 TIP3 H1 HT 0.417000 1.00800 0 + 26480 TIP3 738 TIP3 H2 HT 0.417000 1.00800 0 + 26481 TIP3 739 TIP3 OH2 OT -0.834000 15.9994 0 + 26482 TIP3 739 TIP3 H1 HT 0.417000 1.00800 0 + 26483 TIP3 739 TIP3 H2 HT 0.417000 1.00800 0 + 26484 TIP3 740 TIP3 OH2 OT -0.834000 15.9994 0 + 26485 TIP3 740 TIP3 H1 HT 0.417000 1.00800 0 + 26486 TIP3 740 TIP3 H2 HT 0.417000 1.00800 0 + 26487 TIP3 741 TIP3 OH2 OT -0.834000 15.9994 0 + 26488 TIP3 741 TIP3 H1 HT 0.417000 1.00800 0 + 26489 TIP3 741 TIP3 H2 HT 0.417000 1.00800 0 + 26490 TIP3 742 TIP3 OH2 OT -0.834000 15.9994 0 + 26491 TIP3 742 TIP3 H1 HT 0.417000 1.00800 0 + 26492 TIP3 742 TIP3 H2 HT 0.417000 1.00800 0 + 26493 TIP3 743 TIP3 OH2 OT -0.834000 15.9994 0 + 26494 TIP3 743 TIP3 H1 HT 0.417000 1.00800 0 + 26495 TIP3 743 TIP3 H2 HT 0.417000 1.00800 0 + 26496 TIP3 744 TIP3 OH2 OT -0.834000 15.9994 0 + 26497 TIP3 744 TIP3 H1 HT 0.417000 1.00800 0 + 26498 TIP3 744 TIP3 H2 HT 0.417000 1.00800 0 + 26499 TIP3 745 TIP3 OH2 OT -0.834000 15.9994 0 + 26500 TIP3 745 TIP3 H1 HT 0.417000 1.00800 0 + 26501 TIP3 745 TIP3 H2 HT 0.417000 1.00800 0 + 26502 TIP3 746 TIP3 OH2 OT -0.834000 15.9994 0 + 26503 TIP3 746 TIP3 H1 HT 0.417000 1.00800 0 + 26504 TIP3 746 TIP3 H2 HT 0.417000 1.00800 0 + 26505 TIP3 747 TIP3 OH2 OT -0.834000 15.9994 0 + 26506 TIP3 747 TIP3 H1 HT 0.417000 1.00800 0 + 26507 TIP3 747 TIP3 H2 HT 0.417000 1.00800 0 + 26508 TIP3 748 TIP3 OH2 OT -0.834000 15.9994 0 + 26509 TIP3 748 TIP3 H1 HT 0.417000 1.00800 0 + 26510 TIP3 748 TIP3 H2 HT 0.417000 1.00800 0 + 26511 TIP3 749 TIP3 OH2 OT -0.834000 15.9994 0 + 26512 TIP3 749 TIP3 H1 HT 0.417000 1.00800 0 + 26513 TIP3 749 TIP3 H2 HT 0.417000 1.00800 0 + 26514 TIP3 750 TIP3 OH2 OT -0.834000 15.9994 0 + 26515 TIP3 750 TIP3 H1 HT 0.417000 1.00800 0 + 26516 TIP3 750 TIP3 H2 HT 0.417000 1.00800 0 + 26517 TIP3 751 TIP3 OH2 OT -0.834000 15.9994 0 + 26518 TIP3 751 TIP3 H1 HT 0.417000 1.00800 0 + 26519 TIP3 751 TIP3 H2 HT 0.417000 1.00800 0 + 26520 TIP3 752 TIP3 OH2 OT -0.834000 15.9994 0 + 26521 TIP3 752 TIP3 H1 HT 0.417000 1.00800 0 + 26522 TIP3 752 TIP3 H2 HT 0.417000 1.00800 0 + 26523 TIP3 753 TIP3 OH2 OT -0.834000 15.9994 0 + 26524 TIP3 753 TIP3 H1 HT 0.417000 1.00800 0 + 26525 TIP3 753 TIP3 H2 HT 0.417000 1.00800 0 + 26526 TIP3 754 TIP3 OH2 OT -0.834000 15.9994 0 + 26527 TIP3 754 TIP3 H1 HT 0.417000 1.00800 0 + 26528 TIP3 754 TIP3 H2 HT 0.417000 1.00800 0 + 26529 TIP3 755 TIP3 OH2 OT -0.834000 15.9994 0 + 26530 TIP3 755 TIP3 H1 HT 0.417000 1.00800 0 + 26531 TIP3 755 TIP3 H2 HT 0.417000 1.00800 0 + 26532 TIP3 756 TIP3 OH2 OT -0.834000 15.9994 0 + 26533 TIP3 756 TIP3 H1 HT 0.417000 1.00800 0 + 26534 TIP3 756 TIP3 H2 HT 0.417000 1.00800 0 + 26535 TIP3 757 TIP3 OH2 OT -0.834000 15.9994 0 + 26536 TIP3 757 TIP3 H1 HT 0.417000 1.00800 0 + 26537 TIP3 757 TIP3 H2 HT 0.417000 1.00800 0 + 26538 TIP3 758 TIP3 OH2 OT -0.834000 15.9994 0 + 26539 TIP3 758 TIP3 H1 HT 0.417000 1.00800 0 + 26540 TIP3 758 TIP3 H2 HT 0.417000 1.00800 0 + 26541 TIP3 759 TIP3 OH2 OT -0.834000 15.9994 0 + 26542 TIP3 759 TIP3 H1 HT 0.417000 1.00800 0 + 26543 TIP3 759 TIP3 H2 HT 0.417000 1.00800 0 + 26544 TIP3 760 TIP3 OH2 OT -0.834000 15.9994 0 + 26545 TIP3 760 TIP3 H1 HT 0.417000 1.00800 0 + 26546 TIP3 760 TIP3 H2 HT 0.417000 1.00800 0 + 26547 TIP3 761 TIP3 OH2 OT -0.834000 15.9994 0 + 26548 TIP3 761 TIP3 H1 HT 0.417000 1.00800 0 + 26549 TIP3 761 TIP3 H2 HT 0.417000 1.00800 0 + 26550 TIP3 762 TIP3 OH2 OT -0.834000 15.9994 0 + 26551 TIP3 762 TIP3 H1 HT 0.417000 1.00800 0 + 26552 TIP3 762 TIP3 H2 HT 0.417000 1.00800 0 + 26553 TIP3 763 TIP3 OH2 OT -0.834000 15.9994 0 + 26554 TIP3 763 TIP3 H1 HT 0.417000 1.00800 0 + 26555 TIP3 763 TIP3 H2 HT 0.417000 1.00800 0 + 26556 TIP3 764 TIP3 OH2 OT -0.834000 15.9994 0 + 26557 TIP3 764 TIP3 H1 HT 0.417000 1.00800 0 + 26558 TIP3 764 TIP3 H2 HT 0.417000 1.00800 0 + 26559 TIP3 765 TIP3 OH2 OT -0.834000 15.9994 0 + 26560 TIP3 765 TIP3 H1 HT 0.417000 1.00800 0 + 26561 TIP3 765 TIP3 H2 HT 0.417000 1.00800 0 + 26562 TIP3 766 TIP3 OH2 OT -0.834000 15.9994 0 + 26563 TIP3 766 TIP3 H1 HT 0.417000 1.00800 0 + 26564 TIP3 766 TIP3 H2 HT 0.417000 1.00800 0 + 26565 TIP3 767 TIP3 OH2 OT -0.834000 15.9994 0 + 26566 TIP3 767 TIP3 H1 HT 0.417000 1.00800 0 + 26567 TIP3 767 TIP3 H2 HT 0.417000 1.00800 0 + 26568 TIP3 768 TIP3 OH2 OT -0.834000 15.9994 0 + 26569 TIP3 768 TIP3 H1 HT 0.417000 1.00800 0 + 26570 TIP3 768 TIP3 H2 HT 0.417000 1.00800 0 + 26571 TIP3 769 TIP3 OH2 OT -0.834000 15.9994 0 + 26572 TIP3 769 TIP3 H1 HT 0.417000 1.00800 0 + 26573 TIP3 769 TIP3 H2 HT 0.417000 1.00800 0 + 26574 TIP3 770 TIP3 OH2 OT -0.834000 15.9994 0 + 26575 TIP3 770 TIP3 H1 HT 0.417000 1.00800 0 + 26576 TIP3 770 TIP3 H2 HT 0.417000 1.00800 0 + 26577 TIP3 771 TIP3 OH2 OT -0.834000 15.9994 0 + 26578 TIP3 771 TIP3 H1 HT 0.417000 1.00800 0 + 26579 TIP3 771 TIP3 H2 HT 0.417000 1.00800 0 + 26580 TIP3 772 TIP3 OH2 OT -0.834000 15.9994 0 + 26581 TIP3 772 TIP3 H1 HT 0.417000 1.00800 0 + 26582 TIP3 772 TIP3 H2 HT 0.417000 1.00800 0 + 26583 TIP3 773 TIP3 OH2 OT -0.834000 15.9994 0 + 26584 TIP3 773 TIP3 H1 HT 0.417000 1.00800 0 + 26585 TIP3 773 TIP3 H2 HT 0.417000 1.00800 0 + 26586 TIP3 774 TIP3 OH2 OT -0.834000 15.9994 0 + 26587 TIP3 774 TIP3 H1 HT 0.417000 1.00800 0 + 26588 TIP3 774 TIP3 H2 HT 0.417000 1.00800 0 + 26589 TIP3 775 TIP3 OH2 OT -0.834000 15.9994 0 + 26590 TIP3 775 TIP3 H1 HT 0.417000 1.00800 0 + 26591 TIP3 775 TIP3 H2 HT 0.417000 1.00800 0 + 26592 TIP3 776 TIP3 OH2 OT -0.834000 15.9994 0 + 26593 TIP3 776 TIP3 H1 HT 0.417000 1.00800 0 + 26594 TIP3 776 TIP3 H2 HT 0.417000 1.00800 0 + 26595 TIP3 777 TIP3 OH2 OT -0.834000 15.9994 0 + 26596 TIP3 777 TIP3 H1 HT 0.417000 1.00800 0 + 26597 TIP3 777 TIP3 H2 HT 0.417000 1.00800 0 + 26598 TIP3 778 TIP3 OH2 OT -0.834000 15.9994 0 + 26599 TIP3 778 TIP3 H1 HT 0.417000 1.00800 0 + 26600 TIP3 778 TIP3 H2 HT 0.417000 1.00800 0 + 26601 TIP3 779 TIP3 OH2 OT -0.834000 15.9994 0 + 26602 TIP3 779 TIP3 H1 HT 0.417000 1.00800 0 + 26603 TIP3 779 TIP3 H2 HT 0.417000 1.00800 0 + 26604 TIP3 780 TIP3 OH2 OT -0.834000 15.9994 0 + 26605 TIP3 780 TIP3 H1 HT 0.417000 1.00800 0 + 26606 TIP3 780 TIP3 H2 HT 0.417000 1.00800 0 + 26607 TIP3 781 TIP3 OH2 OT -0.834000 15.9994 0 + 26608 TIP3 781 TIP3 H1 HT 0.417000 1.00800 0 + 26609 TIP3 781 TIP3 H2 HT 0.417000 1.00800 0 + 26610 TIP3 782 TIP3 OH2 OT -0.834000 15.9994 0 + 26611 TIP3 782 TIP3 H1 HT 0.417000 1.00800 0 + 26612 TIP3 782 TIP3 H2 HT 0.417000 1.00800 0 + 26613 TIP3 783 TIP3 OH2 OT -0.834000 15.9994 0 + 26614 TIP3 783 TIP3 H1 HT 0.417000 1.00800 0 + 26615 TIP3 783 TIP3 H2 HT 0.417000 1.00800 0 + 26616 TIP3 784 TIP3 OH2 OT -0.834000 15.9994 0 + 26617 TIP3 784 TIP3 H1 HT 0.417000 1.00800 0 + 26618 TIP3 784 TIP3 H2 HT 0.417000 1.00800 0 + 26619 TIP3 785 TIP3 OH2 OT -0.834000 15.9994 0 + 26620 TIP3 785 TIP3 H1 HT 0.417000 1.00800 0 + 26621 TIP3 785 TIP3 H2 HT 0.417000 1.00800 0 + 26622 TIP3 786 TIP3 OH2 OT -0.834000 15.9994 0 + 26623 TIP3 786 TIP3 H1 HT 0.417000 1.00800 0 + 26624 TIP3 786 TIP3 H2 HT 0.417000 1.00800 0 + 26625 TIP3 787 TIP3 OH2 OT -0.834000 15.9994 0 + 26626 TIP3 787 TIP3 H1 HT 0.417000 1.00800 0 + 26627 TIP3 787 TIP3 H2 HT 0.417000 1.00800 0 + 26628 TIP3 788 TIP3 OH2 OT -0.834000 15.9994 0 + 26629 TIP3 788 TIP3 H1 HT 0.417000 1.00800 0 + 26630 TIP3 788 TIP3 H2 HT 0.417000 1.00800 0 + 26631 TIP3 789 TIP3 OH2 OT -0.834000 15.9994 0 + 26632 TIP3 789 TIP3 H1 HT 0.417000 1.00800 0 + 26633 TIP3 789 TIP3 H2 HT 0.417000 1.00800 0 + 26634 TIP3 790 TIP3 OH2 OT -0.834000 15.9994 0 + 26635 TIP3 790 TIP3 H1 HT 0.417000 1.00800 0 + 26636 TIP3 790 TIP3 H2 HT 0.417000 1.00800 0 + 26637 TIP3 791 TIP3 OH2 OT -0.834000 15.9994 0 + 26638 TIP3 791 TIP3 H1 HT 0.417000 1.00800 0 + 26639 TIP3 791 TIP3 H2 HT 0.417000 1.00800 0 + 26640 TIP3 792 TIP3 OH2 OT -0.834000 15.9994 0 + 26641 TIP3 792 TIP3 H1 HT 0.417000 1.00800 0 + 26642 TIP3 792 TIP3 H2 HT 0.417000 1.00800 0 + 26643 TIP3 793 TIP3 OH2 OT -0.834000 15.9994 0 + 26644 TIP3 793 TIP3 H1 HT 0.417000 1.00800 0 + 26645 TIP3 793 TIP3 H2 HT 0.417000 1.00800 0 + 26646 TIP3 794 TIP3 OH2 OT -0.834000 15.9994 0 + 26647 TIP3 794 TIP3 H1 HT 0.417000 1.00800 0 + 26648 TIP3 794 TIP3 H2 HT 0.417000 1.00800 0 + 26649 TIP3 795 TIP3 OH2 OT -0.834000 15.9994 0 + 26650 TIP3 795 TIP3 H1 HT 0.417000 1.00800 0 + 26651 TIP3 795 TIP3 H2 HT 0.417000 1.00800 0 + 26652 TIP3 796 TIP3 OH2 OT -0.834000 15.9994 0 + 26653 TIP3 796 TIP3 H1 HT 0.417000 1.00800 0 + 26654 TIP3 796 TIP3 H2 HT 0.417000 1.00800 0 + 26655 TIP3 797 TIP3 OH2 OT -0.834000 15.9994 0 + 26656 TIP3 797 TIP3 H1 HT 0.417000 1.00800 0 + 26657 TIP3 797 TIP3 H2 HT 0.417000 1.00800 0 + 26658 TIP3 798 TIP3 OH2 OT -0.834000 15.9994 0 + 26659 TIP3 798 TIP3 H1 HT 0.417000 1.00800 0 + 26660 TIP3 798 TIP3 H2 HT 0.417000 1.00800 0 + 26661 TIP3 799 TIP3 OH2 OT -0.834000 15.9994 0 + 26662 TIP3 799 TIP3 H1 HT 0.417000 1.00800 0 + 26663 TIP3 799 TIP3 H2 HT 0.417000 1.00800 0 + 26664 TIP3 800 TIP3 OH2 OT -0.834000 15.9994 0 + 26665 TIP3 800 TIP3 H1 HT 0.417000 1.00800 0 + 26666 TIP3 800 TIP3 H2 HT 0.417000 1.00800 0 + 26667 TIP3 801 TIP3 OH2 OT -0.834000 15.9994 0 + 26668 TIP3 801 TIP3 H1 HT 0.417000 1.00800 0 + 26669 TIP3 801 TIP3 H2 HT 0.417000 1.00800 0 + 26670 TIP3 802 TIP3 OH2 OT -0.834000 15.9994 0 + 26671 TIP3 802 TIP3 H1 HT 0.417000 1.00800 0 + 26672 TIP3 802 TIP3 H2 HT 0.417000 1.00800 0 + 26673 TIP3 803 TIP3 OH2 OT -0.834000 15.9994 0 + 26674 TIP3 803 TIP3 H1 HT 0.417000 1.00800 0 + 26675 TIP3 803 TIP3 H2 HT 0.417000 1.00800 0 + 26676 TIP3 804 TIP3 OH2 OT -0.834000 15.9994 0 + 26677 TIP3 804 TIP3 H1 HT 0.417000 1.00800 0 + 26678 TIP3 804 TIP3 H2 HT 0.417000 1.00800 0 + 26679 TIP3 805 TIP3 OH2 OT -0.834000 15.9994 0 + 26680 TIP3 805 TIP3 H1 HT 0.417000 1.00800 0 + 26681 TIP3 805 TIP3 H2 HT 0.417000 1.00800 0 + 26682 TIP3 806 TIP3 OH2 OT -0.834000 15.9994 0 + 26683 TIP3 806 TIP3 H1 HT 0.417000 1.00800 0 + 26684 TIP3 806 TIP3 H2 HT 0.417000 1.00800 0 + 26685 TIP3 807 TIP3 OH2 OT -0.834000 15.9994 0 + 26686 TIP3 807 TIP3 H1 HT 0.417000 1.00800 0 + 26687 TIP3 807 TIP3 H2 HT 0.417000 1.00800 0 + 26688 TIP3 808 TIP3 OH2 OT -0.834000 15.9994 0 + 26689 TIP3 808 TIP3 H1 HT 0.417000 1.00800 0 + 26690 TIP3 808 TIP3 H2 HT 0.417000 1.00800 0 + 26691 TIP3 809 TIP3 OH2 OT -0.834000 15.9994 0 + 26692 TIP3 809 TIP3 H1 HT 0.417000 1.00800 0 + 26693 TIP3 809 TIP3 H2 HT 0.417000 1.00800 0 + 26694 TIP3 810 TIP3 OH2 OT -0.834000 15.9994 0 + 26695 TIP3 810 TIP3 H1 HT 0.417000 1.00800 0 + 26696 TIP3 810 TIP3 H2 HT 0.417000 1.00800 0 + 26697 TIP3 811 TIP3 OH2 OT -0.834000 15.9994 0 + 26698 TIP3 811 TIP3 H1 HT 0.417000 1.00800 0 + 26699 TIP3 811 TIP3 H2 HT 0.417000 1.00800 0 + 26700 TIP3 812 TIP3 OH2 OT -0.834000 15.9994 0 + 26701 TIP3 812 TIP3 H1 HT 0.417000 1.00800 0 + 26702 TIP3 812 TIP3 H2 HT 0.417000 1.00800 0 + 26703 TIP3 813 TIP3 OH2 OT -0.834000 15.9994 0 + 26704 TIP3 813 TIP3 H1 HT 0.417000 1.00800 0 + 26705 TIP3 813 TIP3 H2 HT 0.417000 1.00800 0 + 26706 TIP3 814 TIP3 OH2 OT -0.834000 15.9994 0 + 26707 TIP3 814 TIP3 H1 HT 0.417000 1.00800 0 + 26708 TIP3 814 TIP3 H2 HT 0.417000 1.00800 0 + 26709 TIP3 815 TIP3 OH2 OT -0.834000 15.9994 0 + 26710 TIP3 815 TIP3 H1 HT 0.417000 1.00800 0 + 26711 TIP3 815 TIP3 H2 HT 0.417000 1.00800 0 + 26712 TIP3 816 TIP3 OH2 OT -0.834000 15.9994 0 + 26713 TIP3 816 TIP3 H1 HT 0.417000 1.00800 0 + 26714 TIP3 816 TIP3 H2 HT 0.417000 1.00800 0 + 26715 TIP3 817 TIP3 OH2 OT -0.834000 15.9994 0 + 26716 TIP3 817 TIP3 H1 HT 0.417000 1.00800 0 + 26717 TIP3 817 TIP3 H2 HT 0.417000 1.00800 0 + 26718 TIP3 818 TIP3 OH2 OT -0.834000 15.9994 0 + 26719 TIP3 818 TIP3 H1 HT 0.417000 1.00800 0 + 26720 TIP3 818 TIP3 H2 HT 0.417000 1.00800 0 + 26721 TIP3 819 TIP3 OH2 OT -0.834000 15.9994 0 + 26722 TIP3 819 TIP3 H1 HT 0.417000 1.00800 0 + 26723 TIP3 819 TIP3 H2 HT 0.417000 1.00800 0 + 26724 TIP3 820 TIP3 OH2 OT -0.834000 15.9994 0 + 26725 TIP3 820 TIP3 H1 HT 0.417000 1.00800 0 + 26726 TIP3 820 TIP3 H2 HT 0.417000 1.00800 0 + 26727 TIP3 821 TIP3 OH2 OT -0.834000 15.9994 0 + 26728 TIP3 821 TIP3 H1 HT 0.417000 1.00800 0 + 26729 TIP3 821 TIP3 H2 HT 0.417000 1.00800 0 + 26730 TIP3 822 TIP3 OH2 OT -0.834000 15.9994 0 + 26731 TIP3 822 TIP3 H1 HT 0.417000 1.00800 0 + 26732 TIP3 822 TIP3 H2 HT 0.417000 1.00800 0 + 26733 TIP3 823 TIP3 OH2 OT -0.834000 15.9994 0 + 26734 TIP3 823 TIP3 H1 HT 0.417000 1.00800 0 + 26735 TIP3 823 TIP3 H2 HT 0.417000 1.00800 0 + 26736 TIP3 824 TIP3 OH2 OT -0.834000 15.9994 0 + 26737 TIP3 824 TIP3 H1 HT 0.417000 1.00800 0 + 26738 TIP3 824 TIP3 H2 HT 0.417000 1.00800 0 + 26739 TIP3 825 TIP3 OH2 OT -0.834000 15.9994 0 + 26740 TIP3 825 TIP3 H1 HT 0.417000 1.00800 0 + 26741 TIP3 825 TIP3 H2 HT 0.417000 1.00800 0 + 26742 TIP3 826 TIP3 OH2 OT -0.834000 15.9994 0 + 26743 TIP3 826 TIP3 H1 HT 0.417000 1.00800 0 + 26744 TIP3 826 TIP3 H2 HT 0.417000 1.00800 0 + 26745 TIP3 827 TIP3 OH2 OT -0.834000 15.9994 0 + 26746 TIP3 827 TIP3 H1 HT 0.417000 1.00800 0 + 26747 TIP3 827 TIP3 H2 HT 0.417000 1.00800 0 + 26748 TIP3 828 TIP3 OH2 OT -0.834000 15.9994 0 + 26749 TIP3 828 TIP3 H1 HT 0.417000 1.00800 0 + 26750 TIP3 828 TIP3 H2 HT 0.417000 1.00800 0 + 26751 TIP3 829 TIP3 OH2 OT -0.834000 15.9994 0 + 26752 TIP3 829 TIP3 H1 HT 0.417000 1.00800 0 + 26753 TIP3 829 TIP3 H2 HT 0.417000 1.00800 0 + 26754 TIP3 830 TIP3 OH2 OT -0.834000 15.9994 0 + 26755 TIP3 830 TIP3 H1 HT 0.417000 1.00800 0 + 26756 TIP3 830 TIP3 H2 HT 0.417000 1.00800 0 + 26757 TIP3 831 TIP3 OH2 OT -0.834000 15.9994 0 + 26758 TIP3 831 TIP3 H1 HT 0.417000 1.00800 0 + 26759 TIP3 831 TIP3 H2 HT 0.417000 1.00800 0 + 26760 TIP3 832 TIP3 OH2 OT -0.834000 15.9994 0 + 26761 TIP3 832 TIP3 H1 HT 0.417000 1.00800 0 + 26762 TIP3 832 TIP3 H2 HT 0.417000 1.00800 0 + 26763 TIP3 833 TIP3 OH2 OT -0.834000 15.9994 0 + 26764 TIP3 833 TIP3 H1 HT 0.417000 1.00800 0 + 26765 TIP3 833 TIP3 H2 HT 0.417000 1.00800 0 + 26766 TIP3 834 TIP3 OH2 OT -0.834000 15.9994 0 + 26767 TIP3 834 TIP3 H1 HT 0.417000 1.00800 0 + 26768 TIP3 834 TIP3 H2 HT 0.417000 1.00800 0 + 26769 TIP3 835 TIP3 OH2 OT -0.834000 15.9994 0 + 26770 TIP3 835 TIP3 H1 HT 0.417000 1.00800 0 + 26771 TIP3 835 TIP3 H2 HT 0.417000 1.00800 0 + 26772 TIP3 836 TIP3 OH2 OT -0.834000 15.9994 0 + 26773 TIP3 836 TIP3 H1 HT 0.417000 1.00800 0 + 26774 TIP3 836 TIP3 H2 HT 0.417000 1.00800 0 + 26775 TIP3 837 TIP3 OH2 OT -0.834000 15.9994 0 + 26776 TIP3 837 TIP3 H1 HT 0.417000 1.00800 0 + 26777 TIP3 837 TIP3 H2 HT 0.417000 1.00800 0 + 26778 TIP3 838 TIP3 OH2 OT -0.834000 15.9994 0 + 26779 TIP3 838 TIP3 H1 HT 0.417000 1.00800 0 + 26780 TIP3 838 TIP3 H2 HT 0.417000 1.00800 0 + 26781 TIP3 839 TIP3 OH2 OT -0.834000 15.9994 0 + 26782 TIP3 839 TIP3 H1 HT 0.417000 1.00800 0 + 26783 TIP3 839 TIP3 H2 HT 0.417000 1.00800 0 + 26784 TIP3 840 TIP3 OH2 OT -0.834000 15.9994 0 + 26785 TIP3 840 TIP3 H1 HT 0.417000 1.00800 0 + 26786 TIP3 840 TIP3 H2 HT 0.417000 1.00800 0 + 26787 TIP3 841 TIP3 OH2 OT -0.834000 15.9994 0 + 26788 TIP3 841 TIP3 H1 HT 0.417000 1.00800 0 + 26789 TIP3 841 TIP3 H2 HT 0.417000 1.00800 0 + 26790 TIP3 842 TIP3 OH2 OT -0.834000 15.9994 0 + 26791 TIP3 842 TIP3 H1 HT 0.417000 1.00800 0 + 26792 TIP3 842 TIP3 H2 HT 0.417000 1.00800 0 + 26793 TIP3 843 TIP3 OH2 OT -0.834000 15.9994 0 + 26794 TIP3 843 TIP3 H1 HT 0.417000 1.00800 0 + 26795 TIP3 843 TIP3 H2 HT 0.417000 1.00800 0 + 26796 TIP3 844 TIP3 OH2 OT -0.834000 15.9994 0 + 26797 TIP3 844 TIP3 H1 HT 0.417000 1.00800 0 + 26798 TIP3 844 TIP3 H2 HT 0.417000 1.00800 0 + 26799 TIP3 845 TIP3 OH2 OT -0.834000 15.9994 0 + 26800 TIP3 845 TIP3 H1 HT 0.417000 1.00800 0 + 26801 TIP3 845 TIP3 H2 HT 0.417000 1.00800 0 + 26802 TIP3 846 TIP3 OH2 OT -0.834000 15.9994 0 + 26803 TIP3 846 TIP3 H1 HT 0.417000 1.00800 0 + 26804 TIP3 846 TIP3 H2 HT 0.417000 1.00800 0 + 26805 TIP3 847 TIP3 OH2 OT -0.834000 15.9994 0 + 26806 TIP3 847 TIP3 H1 HT 0.417000 1.00800 0 + 26807 TIP3 847 TIP3 H2 HT 0.417000 1.00800 0 + 26808 TIP3 848 TIP3 OH2 OT -0.834000 15.9994 0 + 26809 TIP3 848 TIP3 H1 HT 0.417000 1.00800 0 + 26810 TIP3 848 TIP3 H2 HT 0.417000 1.00800 0 + 26811 TIP3 849 TIP3 OH2 OT -0.834000 15.9994 0 + 26812 TIP3 849 TIP3 H1 HT 0.417000 1.00800 0 + 26813 TIP3 849 TIP3 H2 HT 0.417000 1.00800 0 + 26814 TIP3 850 TIP3 OH2 OT -0.834000 15.9994 0 + 26815 TIP3 850 TIP3 H1 HT 0.417000 1.00800 0 + 26816 TIP3 850 TIP3 H2 HT 0.417000 1.00800 0 + 26817 TIP3 851 TIP3 OH2 OT -0.834000 15.9994 0 + 26818 TIP3 851 TIP3 H1 HT 0.417000 1.00800 0 + 26819 TIP3 851 TIP3 H2 HT 0.417000 1.00800 0 + 26820 TIP3 852 TIP3 OH2 OT -0.834000 15.9994 0 + 26821 TIP3 852 TIP3 H1 HT 0.417000 1.00800 0 + 26822 TIP3 852 TIP3 H2 HT 0.417000 1.00800 0 + 26823 TIP3 853 TIP3 OH2 OT -0.834000 15.9994 0 + 26824 TIP3 853 TIP3 H1 HT 0.417000 1.00800 0 + 26825 TIP3 853 TIP3 H2 HT 0.417000 1.00800 0 + 26826 TIP3 854 TIP3 OH2 OT -0.834000 15.9994 0 + 26827 TIP3 854 TIP3 H1 HT 0.417000 1.00800 0 + 26828 TIP3 854 TIP3 H2 HT 0.417000 1.00800 0 + 26829 TIP3 855 TIP3 OH2 OT -0.834000 15.9994 0 + 26830 TIP3 855 TIP3 H1 HT 0.417000 1.00800 0 + 26831 TIP3 855 TIP3 H2 HT 0.417000 1.00800 0 + 26832 TIP3 856 TIP3 OH2 OT -0.834000 15.9994 0 + 26833 TIP3 856 TIP3 H1 HT 0.417000 1.00800 0 + 26834 TIP3 856 TIP3 H2 HT 0.417000 1.00800 0 + 26835 TIP3 857 TIP3 OH2 OT -0.834000 15.9994 0 + 26836 TIP3 857 TIP3 H1 HT 0.417000 1.00800 0 + 26837 TIP3 857 TIP3 H2 HT 0.417000 1.00800 0 + 26838 TIP3 858 TIP3 OH2 OT -0.834000 15.9994 0 + 26839 TIP3 858 TIP3 H1 HT 0.417000 1.00800 0 + 26840 TIP3 858 TIP3 H2 HT 0.417000 1.00800 0 + 26841 TIP3 859 TIP3 OH2 OT -0.834000 15.9994 0 + 26842 TIP3 859 TIP3 H1 HT 0.417000 1.00800 0 + 26843 TIP3 859 TIP3 H2 HT 0.417000 1.00800 0 + 26844 TIP3 860 TIP3 OH2 OT -0.834000 15.9994 0 + 26845 TIP3 860 TIP3 H1 HT 0.417000 1.00800 0 + 26846 TIP3 860 TIP3 H2 HT 0.417000 1.00800 0 + 26847 TIP3 861 TIP3 OH2 OT -0.834000 15.9994 0 + 26848 TIP3 861 TIP3 H1 HT 0.417000 1.00800 0 + 26849 TIP3 861 TIP3 H2 HT 0.417000 1.00800 0 + 26850 TIP3 862 TIP3 OH2 OT -0.834000 15.9994 0 + 26851 TIP3 862 TIP3 H1 HT 0.417000 1.00800 0 + 26852 TIP3 862 TIP3 H2 HT 0.417000 1.00800 0 + 26853 TIP3 863 TIP3 OH2 OT -0.834000 15.9994 0 + 26854 TIP3 863 TIP3 H1 HT 0.417000 1.00800 0 + 26855 TIP3 863 TIP3 H2 HT 0.417000 1.00800 0 + 26856 TIP3 864 TIP3 OH2 OT -0.834000 15.9994 0 + 26857 TIP3 864 TIP3 H1 HT 0.417000 1.00800 0 + 26858 TIP3 864 TIP3 H2 HT 0.417000 1.00800 0 + 26859 TIP3 865 TIP3 OH2 OT -0.834000 15.9994 0 + 26860 TIP3 865 TIP3 H1 HT 0.417000 1.00800 0 + 26861 TIP3 865 TIP3 H2 HT 0.417000 1.00800 0 + 26862 TIP3 866 TIP3 OH2 OT -0.834000 15.9994 0 + 26863 TIP3 866 TIP3 H1 HT 0.417000 1.00800 0 + 26864 TIP3 866 TIP3 H2 HT 0.417000 1.00800 0 + 26865 TIP3 867 TIP3 OH2 OT -0.834000 15.9994 0 + 26866 TIP3 867 TIP3 H1 HT 0.417000 1.00800 0 + 26867 TIP3 867 TIP3 H2 HT 0.417000 1.00800 0 + 26868 TIP3 868 TIP3 OH2 OT -0.834000 15.9994 0 + 26869 TIP3 868 TIP3 H1 HT 0.417000 1.00800 0 + 26870 TIP3 868 TIP3 H2 HT 0.417000 1.00800 0 + 26871 TIP3 869 TIP3 OH2 OT -0.834000 15.9994 0 + 26872 TIP3 869 TIP3 H1 HT 0.417000 1.00800 0 + 26873 TIP3 869 TIP3 H2 HT 0.417000 1.00800 0 + 26874 TIP3 870 TIP3 OH2 OT -0.834000 15.9994 0 + 26875 TIP3 870 TIP3 H1 HT 0.417000 1.00800 0 + 26876 TIP3 870 TIP3 H2 HT 0.417000 1.00800 0 + 26877 TIP3 871 TIP3 OH2 OT -0.834000 15.9994 0 + 26878 TIP3 871 TIP3 H1 HT 0.417000 1.00800 0 + 26879 TIP3 871 TIP3 H2 HT 0.417000 1.00800 0 + 26880 TIP3 872 TIP3 OH2 OT -0.834000 15.9994 0 + 26881 TIP3 872 TIP3 H1 HT 0.417000 1.00800 0 + 26882 TIP3 872 TIP3 H2 HT 0.417000 1.00800 0 + 26883 TIP3 873 TIP3 OH2 OT -0.834000 15.9994 0 + 26884 TIP3 873 TIP3 H1 HT 0.417000 1.00800 0 + 26885 TIP3 873 TIP3 H2 HT 0.417000 1.00800 0 + 26886 TIP3 874 TIP3 OH2 OT -0.834000 15.9994 0 + 26887 TIP3 874 TIP3 H1 HT 0.417000 1.00800 0 + 26888 TIP3 874 TIP3 H2 HT 0.417000 1.00800 0 + 26889 TIP3 875 TIP3 OH2 OT -0.834000 15.9994 0 + 26890 TIP3 875 TIP3 H1 HT 0.417000 1.00800 0 + 26891 TIP3 875 TIP3 H2 HT 0.417000 1.00800 0 + 26892 TIP3 876 TIP3 OH2 OT -0.834000 15.9994 0 + 26893 TIP3 876 TIP3 H1 HT 0.417000 1.00800 0 + 26894 TIP3 876 TIP3 H2 HT 0.417000 1.00800 0 + 26895 TIP3 877 TIP3 OH2 OT -0.834000 15.9994 0 + 26896 TIP3 877 TIP3 H1 HT 0.417000 1.00800 0 + 26897 TIP3 877 TIP3 H2 HT 0.417000 1.00800 0 + 26898 TIP3 878 TIP3 OH2 OT -0.834000 15.9994 0 + 26899 TIP3 878 TIP3 H1 HT 0.417000 1.00800 0 + 26900 TIP3 878 TIP3 H2 HT 0.417000 1.00800 0 + 26901 TIP3 879 TIP3 OH2 OT -0.834000 15.9994 0 + 26902 TIP3 879 TIP3 H1 HT 0.417000 1.00800 0 + 26903 TIP3 879 TIP3 H2 HT 0.417000 1.00800 0 + 26904 TIP3 880 TIP3 OH2 OT -0.834000 15.9994 0 + 26905 TIP3 880 TIP3 H1 HT 0.417000 1.00800 0 + 26906 TIP3 880 TIP3 H2 HT 0.417000 1.00800 0 + 26907 TIP3 881 TIP3 OH2 OT -0.834000 15.9994 0 + 26908 TIP3 881 TIP3 H1 HT 0.417000 1.00800 0 + 26909 TIP3 881 TIP3 H2 HT 0.417000 1.00800 0 + 26910 TIP3 882 TIP3 OH2 OT -0.834000 15.9994 0 + 26911 TIP3 882 TIP3 H1 HT 0.417000 1.00800 0 + 26912 TIP3 882 TIP3 H2 HT 0.417000 1.00800 0 + 26913 TIP3 883 TIP3 OH2 OT -0.834000 15.9994 0 + 26914 TIP3 883 TIP3 H1 HT 0.417000 1.00800 0 + 26915 TIP3 883 TIP3 H2 HT 0.417000 1.00800 0 + 26916 TIP3 884 TIP3 OH2 OT -0.834000 15.9994 0 + 26917 TIP3 884 TIP3 H1 HT 0.417000 1.00800 0 + 26918 TIP3 884 TIP3 H2 HT 0.417000 1.00800 0 + 26919 TIP3 885 TIP3 OH2 OT -0.834000 15.9994 0 + 26920 TIP3 885 TIP3 H1 HT 0.417000 1.00800 0 + 26921 TIP3 885 TIP3 H2 HT 0.417000 1.00800 0 + 26922 TIP3 886 TIP3 OH2 OT -0.834000 15.9994 0 + 26923 TIP3 886 TIP3 H1 HT 0.417000 1.00800 0 + 26924 TIP3 886 TIP3 H2 HT 0.417000 1.00800 0 + 26925 TIP3 887 TIP3 OH2 OT -0.834000 15.9994 0 + 26926 TIP3 887 TIP3 H1 HT 0.417000 1.00800 0 + 26927 TIP3 887 TIP3 H2 HT 0.417000 1.00800 0 + 26928 TIP3 888 TIP3 OH2 OT -0.834000 15.9994 0 + 26929 TIP3 888 TIP3 H1 HT 0.417000 1.00800 0 + 26930 TIP3 888 TIP3 H2 HT 0.417000 1.00800 0 + 26931 TIP3 889 TIP3 OH2 OT -0.834000 15.9994 0 + 26932 TIP3 889 TIP3 H1 HT 0.417000 1.00800 0 + 26933 TIP3 889 TIP3 H2 HT 0.417000 1.00800 0 + 26934 TIP3 890 TIP3 OH2 OT -0.834000 15.9994 0 + 26935 TIP3 890 TIP3 H1 HT 0.417000 1.00800 0 + 26936 TIP3 890 TIP3 H2 HT 0.417000 1.00800 0 + 26937 TIP3 891 TIP3 OH2 OT -0.834000 15.9994 0 + 26938 TIP3 891 TIP3 H1 HT 0.417000 1.00800 0 + 26939 TIP3 891 TIP3 H2 HT 0.417000 1.00800 0 + 26940 TIP3 892 TIP3 OH2 OT -0.834000 15.9994 0 + 26941 TIP3 892 TIP3 H1 HT 0.417000 1.00800 0 + 26942 TIP3 892 TIP3 H2 HT 0.417000 1.00800 0 + 26943 TIP3 893 TIP3 OH2 OT -0.834000 15.9994 0 + 26944 TIP3 893 TIP3 H1 HT 0.417000 1.00800 0 + 26945 TIP3 893 TIP3 H2 HT 0.417000 1.00800 0 + 26946 TIP3 894 TIP3 OH2 OT -0.834000 15.9994 0 + 26947 TIP3 894 TIP3 H1 HT 0.417000 1.00800 0 + 26948 TIP3 894 TIP3 H2 HT 0.417000 1.00800 0 + 26949 TIP3 895 TIP3 OH2 OT -0.834000 15.9994 0 + 26950 TIP3 895 TIP3 H1 HT 0.417000 1.00800 0 + 26951 TIP3 895 TIP3 H2 HT 0.417000 1.00800 0 + 26952 TIP3 896 TIP3 OH2 OT -0.834000 15.9994 0 + 26953 TIP3 896 TIP3 H1 HT 0.417000 1.00800 0 + 26954 TIP3 896 TIP3 H2 HT 0.417000 1.00800 0 + 26955 TIP3 897 TIP3 OH2 OT -0.834000 15.9994 0 + 26956 TIP3 897 TIP3 H1 HT 0.417000 1.00800 0 + 26957 TIP3 897 TIP3 H2 HT 0.417000 1.00800 0 + 26958 TIP3 898 TIP3 OH2 OT -0.834000 15.9994 0 + 26959 TIP3 898 TIP3 H1 HT 0.417000 1.00800 0 + 26960 TIP3 898 TIP3 H2 HT 0.417000 1.00800 0 + 26961 TIP3 899 TIP3 OH2 OT -0.834000 15.9994 0 + 26962 TIP3 899 TIP3 H1 HT 0.417000 1.00800 0 + 26963 TIP3 899 TIP3 H2 HT 0.417000 1.00800 0 + 26964 TIP3 900 TIP3 OH2 OT -0.834000 15.9994 0 + 26965 TIP3 900 TIP3 H1 HT 0.417000 1.00800 0 + 26966 TIP3 900 TIP3 H2 HT 0.417000 1.00800 0 + 26967 TIP3 901 TIP3 OH2 OT -0.834000 15.9994 0 + 26968 TIP3 901 TIP3 H1 HT 0.417000 1.00800 0 + 26969 TIP3 901 TIP3 H2 HT 0.417000 1.00800 0 + 26970 TIP3 902 TIP3 OH2 OT -0.834000 15.9994 0 + 26971 TIP3 902 TIP3 H1 HT 0.417000 1.00800 0 + 26972 TIP3 902 TIP3 H2 HT 0.417000 1.00800 0 + 26973 TIP3 903 TIP3 OH2 OT -0.834000 15.9994 0 + 26974 TIP3 903 TIP3 H1 HT 0.417000 1.00800 0 + 26975 TIP3 903 TIP3 H2 HT 0.417000 1.00800 0 + 26976 TIP3 904 TIP3 OH2 OT -0.834000 15.9994 0 + 26977 TIP3 904 TIP3 H1 HT 0.417000 1.00800 0 + 26978 TIP3 904 TIP3 H2 HT 0.417000 1.00800 0 + 26979 TIP3 905 TIP3 OH2 OT -0.834000 15.9994 0 + 26980 TIP3 905 TIP3 H1 HT 0.417000 1.00800 0 + 26981 TIP3 905 TIP3 H2 HT 0.417000 1.00800 0 + 26982 TIP3 906 TIP3 OH2 OT -0.834000 15.9994 0 + 26983 TIP3 906 TIP3 H1 HT 0.417000 1.00800 0 + 26984 TIP3 906 TIP3 H2 HT 0.417000 1.00800 0 + 26985 TIP3 907 TIP3 OH2 OT -0.834000 15.9994 0 + 26986 TIP3 907 TIP3 H1 HT 0.417000 1.00800 0 + 26987 TIP3 907 TIP3 H2 HT 0.417000 1.00800 0 + 26988 TIP3 908 TIP3 OH2 OT -0.834000 15.9994 0 + 26989 TIP3 908 TIP3 H1 HT 0.417000 1.00800 0 + 26990 TIP3 908 TIP3 H2 HT 0.417000 1.00800 0 + 26991 TIP3 909 TIP3 OH2 OT -0.834000 15.9994 0 + 26992 TIP3 909 TIP3 H1 HT 0.417000 1.00800 0 + 26993 TIP3 909 TIP3 H2 HT 0.417000 1.00800 0 + 26994 TIP3 910 TIP3 OH2 OT -0.834000 15.9994 0 + 26995 TIP3 910 TIP3 H1 HT 0.417000 1.00800 0 + 26996 TIP3 910 TIP3 H2 HT 0.417000 1.00800 0 + 26997 TIP3 911 TIP3 OH2 OT -0.834000 15.9994 0 + 26998 TIP3 911 TIP3 H1 HT 0.417000 1.00800 0 + 26999 TIP3 911 TIP3 H2 HT 0.417000 1.00800 0 + 27000 TIP3 912 TIP3 OH2 OT -0.834000 15.9994 0 + 27001 TIP3 912 TIP3 H1 HT 0.417000 1.00800 0 + 27002 TIP3 912 TIP3 H2 HT 0.417000 1.00800 0 + 27003 TIP3 913 TIP3 OH2 OT -0.834000 15.9994 0 + 27004 TIP3 913 TIP3 H1 HT 0.417000 1.00800 0 + 27005 TIP3 913 TIP3 H2 HT 0.417000 1.00800 0 + 27006 TIP3 914 TIP3 OH2 OT -0.834000 15.9994 0 + 27007 TIP3 914 TIP3 H1 HT 0.417000 1.00800 0 + 27008 TIP3 914 TIP3 H2 HT 0.417000 1.00800 0 + 27009 TIP3 915 TIP3 OH2 OT -0.834000 15.9994 0 + 27010 TIP3 915 TIP3 H1 HT 0.417000 1.00800 0 + 27011 TIP3 915 TIP3 H2 HT 0.417000 1.00800 0 + 27012 TIP3 916 TIP3 OH2 OT -0.834000 15.9994 0 + 27013 TIP3 916 TIP3 H1 HT 0.417000 1.00800 0 + 27014 TIP3 916 TIP3 H2 HT 0.417000 1.00800 0 + 27015 TIP3 917 TIP3 OH2 OT -0.834000 15.9994 0 + 27016 TIP3 917 TIP3 H1 HT 0.417000 1.00800 0 + 27017 TIP3 917 TIP3 H2 HT 0.417000 1.00800 0 + 27018 TIP3 918 TIP3 OH2 OT -0.834000 15.9994 0 + 27019 TIP3 918 TIP3 H1 HT 0.417000 1.00800 0 + 27020 TIP3 918 TIP3 H2 HT 0.417000 1.00800 0 + 27021 TIP3 919 TIP3 OH2 OT -0.834000 15.9994 0 + 27022 TIP3 919 TIP3 H1 HT 0.417000 1.00800 0 + 27023 TIP3 919 TIP3 H2 HT 0.417000 1.00800 0 + 27024 TIP3 920 TIP3 OH2 OT -0.834000 15.9994 0 + 27025 TIP3 920 TIP3 H1 HT 0.417000 1.00800 0 + 27026 TIP3 920 TIP3 H2 HT 0.417000 1.00800 0 + 27027 TIP3 921 TIP3 OH2 OT -0.834000 15.9994 0 + 27028 TIP3 921 TIP3 H1 HT 0.417000 1.00800 0 + 27029 TIP3 921 TIP3 H2 HT 0.417000 1.00800 0 + 27030 TIP3 922 TIP3 OH2 OT -0.834000 15.9994 0 + 27031 TIP3 922 TIP3 H1 HT 0.417000 1.00800 0 + 27032 TIP3 922 TIP3 H2 HT 0.417000 1.00800 0 + 27033 TIP3 923 TIP3 OH2 OT -0.834000 15.9994 0 + 27034 TIP3 923 TIP3 H1 HT 0.417000 1.00800 0 + 27035 TIP3 923 TIP3 H2 HT 0.417000 1.00800 0 + 27036 TIP3 924 TIP3 OH2 OT -0.834000 15.9994 0 + 27037 TIP3 924 TIP3 H1 HT 0.417000 1.00800 0 + 27038 TIP3 924 TIP3 H2 HT 0.417000 1.00800 0 + 27039 TIP3 925 TIP3 OH2 OT -0.834000 15.9994 0 + 27040 TIP3 925 TIP3 H1 HT 0.417000 1.00800 0 + 27041 TIP3 925 TIP3 H2 HT 0.417000 1.00800 0 + 27042 TIP3 926 TIP3 OH2 OT -0.834000 15.9994 0 + 27043 TIP3 926 TIP3 H1 HT 0.417000 1.00800 0 + 27044 TIP3 926 TIP3 H2 HT 0.417000 1.00800 0 + 27045 TIP3 927 TIP3 OH2 OT -0.834000 15.9994 0 + 27046 TIP3 927 TIP3 H1 HT 0.417000 1.00800 0 + 27047 TIP3 927 TIP3 H2 HT 0.417000 1.00800 0 + 27048 TIP3 928 TIP3 OH2 OT -0.834000 15.9994 0 + 27049 TIP3 928 TIP3 H1 HT 0.417000 1.00800 0 + 27050 TIP3 928 TIP3 H2 HT 0.417000 1.00800 0 + 27051 TIP3 929 TIP3 OH2 OT -0.834000 15.9994 0 + 27052 TIP3 929 TIP3 H1 HT 0.417000 1.00800 0 + 27053 TIP3 929 TIP3 H2 HT 0.417000 1.00800 0 + 27054 TIP3 930 TIP3 OH2 OT -0.834000 15.9994 0 + 27055 TIP3 930 TIP3 H1 HT 0.417000 1.00800 0 + 27056 TIP3 930 TIP3 H2 HT 0.417000 1.00800 0 + 27057 TIP3 931 TIP3 OH2 OT -0.834000 15.9994 0 + 27058 TIP3 931 TIP3 H1 HT 0.417000 1.00800 0 + 27059 TIP3 931 TIP3 H2 HT 0.417000 1.00800 0 + 27060 TIP3 932 TIP3 OH2 OT -0.834000 15.9994 0 + 27061 TIP3 932 TIP3 H1 HT 0.417000 1.00800 0 + 27062 TIP3 932 TIP3 H2 HT 0.417000 1.00800 0 + 27063 TIP3 933 TIP3 OH2 OT -0.834000 15.9994 0 + 27064 TIP3 933 TIP3 H1 HT 0.417000 1.00800 0 + 27065 TIP3 933 TIP3 H2 HT 0.417000 1.00800 0 + 27066 TIP3 934 TIP3 OH2 OT -0.834000 15.9994 0 + 27067 TIP3 934 TIP3 H1 HT 0.417000 1.00800 0 + 27068 TIP3 934 TIP3 H2 HT 0.417000 1.00800 0 + 27069 TIP3 935 TIP3 OH2 OT -0.834000 15.9994 0 + 27070 TIP3 935 TIP3 H1 HT 0.417000 1.00800 0 + 27071 TIP3 935 TIP3 H2 HT 0.417000 1.00800 0 + 27072 TIP3 936 TIP3 OH2 OT -0.834000 15.9994 0 + 27073 TIP3 936 TIP3 H1 HT 0.417000 1.00800 0 + 27074 TIP3 936 TIP3 H2 HT 0.417000 1.00800 0 + 27075 TIP3 937 TIP3 OH2 OT -0.834000 15.9994 0 + 27076 TIP3 937 TIP3 H1 HT 0.417000 1.00800 0 + 27077 TIP3 937 TIP3 H2 HT 0.417000 1.00800 0 + 27078 TIP3 938 TIP3 OH2 OT -0.834000 15.9994 0 + 27079 TIP3 938 TIP3 H1 HT 0.417000 1.00800 0 + 27080 TIP3 938 TIP3 H2 HT 0.417000 1.00800 0 + 27081 TIP3 939 TIP3 OH2 OT -0.834000 15.9994 0 + 27082 TIP3 939 TIP3 H1 HT 0.417000 1.00800 0 + 27083 TIP3 939 TIP3 H2 HT 0.417000 1.00800 0 + 27084 TIP3 940 TIP3 OH2 OT -0.834000 15.9994 0 + 27085 TIP3 940 TIP3 H1 HT 0.417000 1.00800 0 + 27086 TIP3 940 TIP3 H2 HT 0.417000 1.00800 0 + 27087 TIP3 941 TIP3 OH2 OT -0.834000 15.9994 0 + 27088 TIP3 941 TIP3 H1 HT 0.417000 1.00800 0 + 27089 TIP3 941 TIP3 H2 HT 0.417000 1.00800 0 + 27090 TIP3 942 TIP3 OH2 OT -0.834000 15.9994 0 + 27091 TIP3 942 TIP3 H1 HT 0.417000 1.00800 0 + 27092 TIP3 942 TIP3 H2 HT 0.417000 1.00800 0 + 27093 TIP3 943 TIP3 OH2 OT -0.834000 15.9994 0 + 27094 TIP3 943 TIP3 H1 HT 0.417000 1.00800 0 + 27095 TIP3 943 TIP3 H2 HT 0.417000 1.00800 0 + 27096 TIP3 944 TIP3 OH2 OT -0.834000 15.9994 0 + 27097 TIP3 944 TIP3 H1 HT 0.417000 1.00800 0 + 27098 TIP3 944 TIP3 H2 HT 0.417000 1.00800 0 + 27099 TIP3 945 TIP3 OH2 OT -0.834000 15.9994 0 + 27100 TIP3 945 TIP3 H1 HT 0.417000 1.00800 0 + 27101 TIP3 945 TIP3 H2 HT 0.417000 1.00800 0 + 27102 TIP3 946 TIP3 OH2 OT -0.834000 15.9994 0 + 27103 TIP3 946 TIP3 H1 HT 0.417000 1.00800 0 + 27104 TIP3 946 TIP3 H2 HT 0.417000 1.00800 0 + 27105 TIP3 947 TIP3 OH2 OT -0.834000 15.9994 0 + 27106 TIP3 947 TIP3 H1 HT 0.417000 1.00800 0 + 27107 TIP3 947 TIP3 H2 HT 0.417000 1.00800 0 + 27108 TIP3 948 TIP3 OH2 OT -0.834000 15.9994 0 + 27109 TIP3 948 TIP3 H1 HT 0.417000 1.00800 0 + 27110 TIP3 948 TIP3 H2 HT 0.417000 1.00800 0 + 27111 TIP3 949 TIP3 OH2 OT -0.834000 15.9994 0 + 27112 TIP3 949 TIP3 H1 HT 0.417000 1.00800 0 + 27113 TIP3 949 TIP3 H2 HT 0.417000 1.00800 0 + 27114 TIP3 950 TIP3 OH2 OT -0.834000 15.9994 0 + 27115 TIP3 950 TIP3 H1 HT 0.417000 1.00800 0 + 27116 TIP3 950 TIP3 H2 HT 0.417000 1.00800 0 + 27117 TIP3 951 TIP3 OH2 OT -0.834000 15.9994 0 + 27118 TIP3 951 TIP3 H1 HT 0.417000 1.00800 0 + 27119 TIP3 951 TIP3 H2 HT 0.417000 1.00800 0 + 27120 TIP3 952 TIP3 OH2 OT -0.834000 15.9994 0 + 27121 TIP3 952 TIP3 H1 HT 0.417000 1.00800 0 + 27122 TIP3 952 TIP3 H2 HT 0.417000 1.00800 0 + 27123 TIP3 953 TIP3 OH2 OT -0.834000 15.9994 0 + 27124 TIP3 953 TIP3 H1 HT 0.417000 1.00800 0 + 27125 TIP3 953 TIP3 H2 HT 0.417000 1.00800 0 + 27126 TIP3 954 TIP3 OH2 OT -0.834000 15.9994 0 + 27127 TIP3 954 TIP3 H1 HT 0.417000 1.00800 0 + 27128 TIP3 954 TIP3 H2 HT 0.417000 1.00800 0 + 27129 TIP3 955 TIP3 OH2 OT -0.834000 15.9994 0 + 27130 TIP3 955 TIP3 H1 HT 0.417000 1.00800 0 + 27131 TIP3 955 TIP3 H2 HT 0.417000 1.00800 0 + 27132 TIP3 956 TIP3 OH2 OT -0.834000 15.9994 0 + 27133 TIP3 956 TIP3 H1 HT 0.417000 1.00800 0 + 27134 TIP3 956 TIP3 H2 HT 0.417000 1.00800 0 + 27135 TIP3 957 TIP3 OH2 OT -0.834000 15.9994 0 + 27136 TIP3 957 TIP3 H1 HT 0.417000 1.00800 0 + 27137 TIP3 957 TIP3 H2 HT 0.417000 1.00800 0 + 27138 TIP3 958 TIP3 OH2 OT -0.834000 15.9994 0 + 27139 TIP3 958 TIP3 H1 HT 0.417000 1.00800 0 + 27140 TIP3 958 TIP3 H2 HT 0.417000 1.00800 0 + 27141 TIP3 959 TIP3 OH2 OT -0.834000 15.9994 0 + 27142 TIP3 959 TIP3 H1 HT 0.417000 1.00800 0 + 27143 TIP3 959 TIP3 H2 HT 0.417000 1.00800 0 + 27144 TIP3 960 TIP3 OH2 OT -0.834000 15.9994 0 + 27145 TIP3 960 TIP3 H1 HT 0.417000 1.00800 0 + 27146 TIP3 960 TIP3 H2 HT 0.417000 1.00800 0 + 27147 TIP3 961 TIP3 OH2 OT -0.834000 15.9994 0 + 27148 TIP3 961 TIP3 H1 HT 0.417000 1.00800 0 + 27149 TIP3 961 TIP3 H2 HT 0.417000 1.00800 0 + 27150 TIP3 962 TIP3 OH2 OT -0.834000 15.9994 0 + 27151 TIP3 962 TIP3 H1 HT 0.417000 1.00800 0 + 27152 TIP3 962 TIP3 H2 HT 0.417000 1.00800 0 + 27153 TIP3 963 TIP3 OH2 OT -0.834000 15.9994 0 + 27154 TIP3 963 TIP3 H1 HT 0.417000 1.00800 0 + 27155 TIP3 963 TIP3 H2 HT 0.417000 1.00800 0 + 27156 TIP3 964 TIP3 OH2 OT -0.834000 15.9994 0 + 27157 TIP3 964 TIP3 H1 HT 0.417000 1.00800 0 + 27158 TIP3 964 TIP3 H2 HT 0.417000 1.00800 0 + 27159 TIP3 965 TIP3 OH2 OT -0.834000 15.9994 0 + 27160 TIP3 965 TIP3 H1 HT 0.417000 1.00800 0 + 27161 TIP3 965 TIP3 H2 HT 0.417000 1.00800 0 + 27162 TIP3 966 TIP3 OH2 OT -0.834000 15.9994 0 + 27163 TIP3 966 TIP3 H1 HT 0.417000 1.00800 0 + 27164 TIP3 966 TIP3 H2 HT 0.417000 1.00800 0 + 27165 TIP3 967 TIP3 OH2 OT -0.834000 15.9994 0 + 27166 TIP3 967 TIP3 H1 HT 0.417000 1.00800 0 + 27167 TIP3 967 TIP3 H2 HT 0.417000 1.00800 0 + 27168 TIP3 968 TIP3 OH2 OT -0.834000 15.9994 0 + 27169 TIP3 968 TIP3 H1 HT 0.417000 1.00800 0 + 27170 TIP3 968 TIP3 H2 HT 0.417000 1.00800 0 + 27171 TIP3 969 TIP3 OH2 OT -0.834000 15.9994 0 + 27172 TIP3 969 TIP3 H1 HT 0.417000 1.00800 0 + 27173 TIP3 969 TIP3 H2 HT 0.417000 1.00800 0 + 27174 TIP3 970 TIP3 OH2 OT -0.834000 15.9994 0 + 27175 TIP3 970 TIP3 H1 HT 0.417000 1.00800 0 + 27176 TIP3 970 TIP3 H2 HT 0.417000 1.00800 0 + 27177 TIP3 971 TIP3 OH2 OT -0.834000 15.9994 0 + 27178 TIP3 971 TIP3 H1 HT 0.417000 1.00800 0 + 27179 TIP3 971 TIP3 H2 HT 0.417000 1.00800 0 + 27180 TIP3 972 TIP3 OH2 OT -0.834000 15.9994 0 + 27181 TIP3 972 TIP3 H1 HT 0.417000 1.00800 0 + 27182 TIP3 972 TIP3 H2 HT 0.417000 1.00800 0 + 27183 TIP3 973 TIP3 OH2 OT -0.834000 15.9994 0 + 27184 TIP3 973 TIP3 H1 HT 0.417000 1.00800 0 + 27185 TIP3 973 TIP3 H2 HT 0.417000 1.00800 0 + 27186 TIP3 974 TIP3 OH2 OT -0.834000 15.9994 0 + 27187 TIP3 974 TIP3 H1 HT 0.417000 1.00800 0 + 27188 TIP3 974 TIP3 H2 HT 0.417000 1.00800 0 + 27189 TIP3 975 TIP3 OH2 OT -0.834000 15.9994 0 + 27190 TIP3 975 TIP3 H1 HT 0.417000 1.00800 0 + 27191 TIP3 975 TIP3 H2 HT 0.417000 1.00800 0 + 27192 TIP3 976 TIP3 OH2 OT -0.834000 15.9994 0 + 27193 TIP3 976 TIP3 H1 HT 0.417000 1.00800 0 + 27194 TIP3 976 TIP3 H2 HT 0.417000 1.00800 0 + 27195 TIP3 977 TIP3 OH2 OT -0.834000 15.9994 0 + 27196 TIP3 977 TIP3 H1 HT 0.417000 1.00800 0 + 27197 TIP3 977 TIP3 H2 HT 0.417000 1.00800 0 + 27198 TIP3 978 TIP3 OH2 OT -0.834000 15.9994 0 + 27199 TIP3 978 TIP3 H1 HT 0.417000 1.00800 0 + 27200 TIP3 978 TIP3 H2 HT 0.417000 1.00800 0 + 27201 TIP3 979 TIP3 OH2 OT -0.834000 15.9994 0 + 27202 TIP3 979 TIP3 H1 HT 0.417000 1.00800 0 + 27203 TIP3 979 TIP3 H2 HT 0.417000 1.00800 0 + 27204 TIP3 980 TIP3 OH2 OT -0.834000 15.9994 0 + 27205 TIP3 980 TIP3 H1 HT 0.417000 1.00800 0 + 27206 TIP3 980 TIP3 H2 HT 0.417000 1.00800 0 + 27207 TIP3 981 TIP3 OH2 OT -0.834000 15.9994 0 + 27208 TIP3 981 TIP3 H1 HT 0.417000 1.00800 0 + 27209 TIP3 981 TIP3 H2 HT 0.417000 1.00800 0 + 27210 TIP3 982 TIP3 OH2 OT -0.834000 15.9994 0 + 27211 TIP3 982 TIP3 H1 HT 0.417000 1.00800 0 + 27212 TIP3 982 TIP3 H2 HT 0.417000 1.00800 0 + 27213 TIP3 983 TIP3 OH2 OT -0.834000 15.9994 0 + 27214 TIP3 983 TIP3 H1 HT 0.417000 1.00800 0 + 27215 TIP3 983 TIP3 H2 HT 0.417000 1.00800 0 + 27216 TIP3 984 TIP3 OH2 OT -0.834000 15.9994 0 + 27217 TIP3 984 TIP3 H1 HT 0.417000 1.00800 0 + 27218 TIP3 984 TIP3 H2 HT 0.417000 1.00800 0 + 27219 TIP3 985 TIP3 OH2 OT -0.834000 15.9994 0 + 27220 TIP3 985 TIP3 H1 HT 0.417000 1.00800 0 + 27221 TIP3 985 TIP3 H2 HT 0.417000 1.00800 0 + 27222 TIP3 986 TIP3 OH2 OT -0.834000 15.9994 0 + 27223 TIP3 986 TIP3 H1 HT 0.417000 1.00800 0 + 27224 TIP3 986 TIP3 H2 HT 0.417000 1.00800 0 + 27225 TIP3 987 TIP3 OH2 OT -0.834000 15.9994 0 + 27226 TIP3 987 TIP3 H1 HT 0.417000 1.00800 0 + 27227 TIP3 987 TIP3 H2 HT 0.417000 1.00800 0 + 27228 TIP3 988 TIP3 OH2 OT -0.834000 15.9994 0 + 27229 TIP3 988 TIP3 H1 HT 0.417000 1.00800 0 + 27230 TIP3 988 TIP3 H2 HT 0.417000 1.00800 0 + 27231 TIP3 989 TIP3 OH2 OT -0.834000 15.9994 0 + 27232 TIP3 989 TIP3 H1 HT 0.417000 1.00800 0 + 27233 TIP3 989 TIP3 H2 HT 0.417000 1.00800 0 + 27234 TIP3 990 TIP3 OH2 OT -0.834000 15.9994 0 + 27235 TIP3 990 TIP3 H1 HT 0.417000 1.00800 0 + 27236 TIP3 990 TIP3 H2 HT 0.417000 1.00800 0 + 27237 TIP3 991 TIP3 OH2 OT -0.834000 15.9994 0 + 27238 TIP3 991 TIP3 H1 HT 0.417000 1.00800 0 + 27239 TIP3 991 TIP3 H2 HT 0.417000 1.00800 0 + 27240 TIP3 992 TIP3 OH2 OT -0.834000 15.9994 0 + 27241 TIP3 992 TIP3 H1 HT 0.417000 1.00800 0 + 27242 TIP3 992 TIP3 H2 HT 0.417000 1.00800 0 + 27243 TIP3 993 TIP3 OH2 OT -0.834000 15.9994 0 + 27244 TIP3 993 TIP3 H1 HT 0.417000 1.00800 0 + 27245 TIP3 993 TIP3 H2 HT 0.417000 1.00800 0 + 27246 TIP3 994 TIP3 OH2 OT -0.834000 15.9994 0 + 27247 TIP3 994 TIP3 H1 HT 0.417000 1.00800 0 + 27248 TIP3 994 TIP3 H2 HT 0.417000 1.00800 0 + 27249 TIP3 995 TIP3 OH2 OT -0.834000 15.9994 0 + 27250 TIP3 995 TIP3 H1 HT 0.417000 1.00800 0 + 27251 TIP3 995 TIP3 H2 HT 0.417000 1.00800 0 + 27252 TIP3 996 TIP3 OH2 OT -0.834000 15.9994 0 + 27253 TIP3 996 TIP3 H1 HT 0.417000 1.00800 0 + 27254 TIP3 996 TIP3 H2 HT 0.417000 1.00800 0 + 27255 TIP3 997 TIP3 OH2 OT -0.834000 15.9994 0 + 27256 TIP3 997 TIP3 H1 HT 0.417000 1.00800 0 + 27257 TIP3 997 TIP3 H2 HT 0.417000 1.00800 0 + 27258 TIP3 998 TIP3 OH2 OT -0.834000 15.9994 0 + 27259 TIP3 998 TIP3 H1 HT 0.417000 1.00800 0 + 27260 TIP3 998 TIP3 H2 HT 0.417000 1.00800 0 + 27261 TIP3 999 TIP3 OH2 OT -0.834000 15.9994 0 + 27262 TIP3 999 TIP3 H1 HT 0.417000 1.00800 0 + 27263 TIP3 999 TIP3 H2 HT 0.417000 1.00800 0 + 27264 TIP3 1000 TIP3 OH2 OT -0.834000 15.9994 0 + 27265 TIP3 1000 TIP3 H1 HT 0.417000 1.00800 0 + 27266 TIP3 1000 TIP3 H2 HT 0.417000 1.00800 0 + 27267 TIP3 1001 TIP3 OH2 OT -0.834000 15.9994 0 + 27268 TIP3 1001 TIP3 H1 HT 0.417000 1.00800 0 + 27269 TIP3 1001 TIP3 H2 HT 0.417000 1.00800 0 + 27270 TIP3 1002 TIP3 OH2 OT -0.834000 15.9994 0 + 27271 TIP3 1002 TIP3 H1 HT 0.417000 1.00800 0 + 27272 TIP3 1002 TIP3 H2 HT 0.417000 1.00800 0 + 27273 TIP3 1003 TIP3 OH2 OT -0.834000 15.9994 0 + 27274 TIP3 1003 TIP3 H1 HT 0.417000 1.00800 0 + 27275 TIP3 1003 TIP3 H2 HT 0.417000 1.00800 0 + 27276 TIP3 1004 TIP3 OH2 OT -0.834000 15.9994 0 + 27277 TIP3 1004 TIP3 H1 HT 0.417000 1.00800 0 + 27278 TIP3 1004 TIP3 H2 HT 0.417000 1.00800 0 + 27279 TIP3 1005 TIP3 OH2 OT -0.834000 15.9994 0 + 27280 TIP3 1005 TIP3 H1 HT 0.417000 1.00800 0 + 27281 TIP3 1005 TIP3 H2 HT 0.417000 1.00800 0 + 27282 TIP3 1006 TIP3 OH2 OT -0.834000 15.9994 0 + 27283 TIP3 1006 TIP3 H1 HT 0.417000 1.00800 0 + 27284 TIP3 1006 TIP3 H2 HT 0.417000 1.00800 0 + 27285 TIP3 1007 TIP3 OH2 OT -0.834000 15.9994 0 + 27286 TIP3 1007 TIP3 H1 HT 0.417000 1.00800 0 + 27287 TIP3 1007 TIP3 H2 HT 0.417000 1.00800 0 + 27288 TIP3 1008 TIP3 OH2 OT -0.834000 15.9994 0 + 27289 TIP3 1008 TIP3 H1 HT 0.417000 1.00800 0 + 27290 TIP3 1008 TIP3 H2 HT 0.417000 1.00800 0 + 27291 TIP3 1009 TIP3 OH2 OT -0.834000 15.9994 0 + 27292 TIP3 1009 TIP3 H1 HT 0.417000 1.00800 0 + 27293 TIP3 1009 TIP3 H2 HT 0.417000 1.00800 0 + 27294 TIP3 1010 TIP3 OH2 OT -0.834000 15.9994 0 + 27295 TIP3 1010 TIP3 H1 HT 0.417000 1.00800 0 + 27296 TIP3 1010 TIP3 H2 HT 0.417000 1.00800 0 + 27297 TIP3 1011 TIP3 OH2 OT -0.834000 15.9994 0 + 27298 TIP3 1011 TIP3 H1 HT 0.417000 1.00800 0 + 27299 TIP3 1011 TIP3 H2 HT 0.417000 1.00800 0 + 27300 TIP3 1012 TIP3 OH2 OT -0.834000 15.9994 0 + 27301 TIP3 1012 TIP3 H1 HT 0.417000 1.00800 0 + 27302 TIP3 1012 TIP3 H2 HT 0.417000 1.00800 0 + 27303 TIP3 1013 TIP3 OH2 OT -0.834000 15.9994 0 + 27304 TIP3 1013 TIP3 H1 HT 0.417000 1.00800 0 + 27305 TIP3 1013 TIP3 H2 HT 0.417000 1.00800 0 + 27306 TIP3 1014 TIP3 OH2 OT -0.834000 15.9994 0 + 27307 TIP3 1014 TIP3 H1 HT 0.417000 1.00800 0 + 27308 TIP3 1014 TIP3 H2 HT 0.417000 1.00800 0 + 27309 TIP3 1015 TIP3 OH2 OT -0.834000 15.9994 0 + 27310 TIP3 1015 TIP3 H1 HT 0.417000 1.00800 0 + 27311 TIP3 1015 TIP3 H2 HT 0.417000 1.00800 0 + 27312 TIP3 1016 TIP3 OH2 OT -0.834000 15.9994 0 + 27313 TIP3 1016 TIP3 H1 HT 0.417000 1.00800 0 + 27314 TIP3 1016 TIP3 H2 HT 0.417000 1.00800 0 + 27315 TIP3 1017 TIP3 OH2 OT -0.834000 15.9994 0 + 27316 TIP3 1017 TIP3 H1 HT 0.417000 1.00800 0 + 27317 TIP3 1017 TIP3 H2 HT 0.417000 1.00800 0 + 27318 TIP3 1018 TIP3 OH2 OT -0.834000 15.9994 0 + 27319 TIP3 1018 TIP3 H1 HT 0.417000 1.00800 0 + 27320 TIP3 1018 TIP3 H2 HT 0.417000 1.00800 0 + 27321 TIP3 1019 TIP3 OH2 OT -0.834000 15.9994 0 + 27322 TIP3 1019 TIP3 H1 HT 0.417000 1.00800 0 + 27323 TIP3 1019 TIP3 H2 HT 0.417000 1.00800 0 + 27324 TIP3 1020 TIP3 OH2 OT -0.834000 15.9994 0 + 27325 TIP3 1020 TIP3 H1 HT 0.417000 1.00800 0 + 27326 TIP3 1020 TIP3 H2 HT 0.417000 1.00800 0 + 27327 TIP3 1021 TIP3 OH2 OT -0.834000 15.9994 0 + 27328 TIP3 1021 TIP3 H1 HT 0.417000 1.00800 0 + 27329 TIP3 1021 TIP3 H2 HT 0.417000 1.00800 0 + 27330 TIP3 1022 TIP3 OH2 OT -0.834000 15.9994 0 + 27331 TIP3 1022 TIP3 H1 HT 0.417000 1.00800 0 + 27332 TIP3 1022 TIP3 H2 HT 0.417000 1.00800 0 + 27333 TIP3 1023 TIP3 OH2 OT -0.834000 15.9994 0 + 27334 TIP3 1023 TIP3 H1 HT 0.417000 1.00800 0 + 27335 TIP3 1023 TIP3 H2 HT 0.417000 1.00800 0 + 27336 TIP3 1024 TIP3 OH2 OT -0.834000 15.9994 0 + 27337 TIP3 1024 TIP3 H1 HT 0.417000 1.00800 0 + 27338 TIP3 1024 TIP3 H2 HT 0.417000 1.00800 0 + 27339 TIP3 1025 TIP3 OH2 OT -0.834000 15.9994 0 + 27340 TIP3 1025 TIP3 H1 HT 0.417000 1.00800 0 + 27341 TIP3 1025 TIP3 H2 HT 0.417000 1.00800 0 + 27342 TIP3 1026 TIP3 OH2 OT -0.834000 15.9994 0 + 27343 TIP3 1026 TIP3 H1 HT 0.417000 1.00800 0 + 27344 TIP3 1026 TIP3 H2 HT 0.417000 1.00800 0 + 27345 TIP3 1027 TIP3 OH2 OT -0.834000 15.9994 0 + 27346 TIP3 1027 TIP3 H1 HT 0.417000 1.00800 0 + 27347 TIP3 1027 TIP3 H2 HT 0.417000 1.00800 0 + 27348 TIP3 1028 TIP3 OH2 OT -0.834000 15.9994 0 + 27349 TIP3 1028 TIP3 H1 HT 0.417000 1.00800 0 + 27350 TIP3 1028 TIP3 H2 HT 0.417000 1.00800 0 + 27351 TIP3 1029 TIP3 OH2 OT -0.834000 15.9994 0 + 27352 TIP3 1029 TIP3 H1 HT 0.417000 1.00800 0 + 27353 TIP3 1029 TIP3 H2 HT 0.417000 1.00800 0 + 27354 TIP3 1030 TIP3 OH2 OT -0.834000 15.9994 0 + 27355 TIP3 1030 TIP3 H1 HT 0.417000 1.00800 0 + 27356 TIP3 1030 TIP3 H2 HT 0.417000 1.00800 0 + 27357 TIP3 1031 TIP3 OH2 OT -0.834000 15.9994 0 + 27358 TIP3 1031 TIP3 H1 HT 0.417000 1.00800 0 + 27359 TIP3 1031 TIP3 H2 HT 0.417000 1.00800 0 + 27360 TIP3 1032 TIP3 OH2 OT -0.834000 15.9994 0 + 27361 TIP3 1032 TIP3 H1 HT 0.417000 1.00800 0 + 27362 TIP3 1032 TIP3 H2 HT 0.417000 1.00800 0 + 27363 TIP3 1033 TIP3 OH2 OT -0.834000 15.9994 0 + 27364 TIP3 1033 TIP3 H1 HT 0.417000 1.00800 0 + 27365 TIP3 1033 TIP3 H2 HT 0.417000 1.00800 0 + 27366 TIP3 1034 TIP3 OH2 OT -0.834000 15.9994 0 + 27367 TIP3 1034 TIP3 H1 HT 0.417000 1.00800 0 + 27368 TIP3 1034 TIP3 H2 HT 0.417000 1.00800 0 + 27369 TIP3 1035 TIP3 OH2 OT -0.834000 15.9994 0 + 27370 TIP3 1035 TIP3 H1 HT 0.417000 1.00800 0 + 27371 TIP3 1035 TIP3 H2 HT 0.417000 1.00800 0 + 27372 TIP3 1036 TIP3 OH2 OT -0.834000 15.9994 0 + 27373 TIP3 1036 TIP3 H1 HT 0.417000 1.00800 0 + 27374 TIP3 1036 TIP3 H2 HT 0.417000 1.00800 0 + 27375 TIP3 1037 TIP3 OH2 OT -0.834000 15.9994 0 + 27376 TIP3 1037 TIP3 H1 HT 0.417000 1.00800 0 + 27377 TIP3 1037 TIP3 H2 HT 0.417000 1.00800 0 + 27378 TIP3 1038 TIP3 OH2 OT -0.834000 15.9994 0 + 27379 TIP3 1038 TIP3 H1 HT 0.417000 1.00800 0 + 27380 TIP3 1038 TIP3 H2 HT 0.417000 1.00800 0 + 27381 TIP3 1039 TIP3 OH2 OT -0.834000 15.9994 0 + 27382 TIP3 1039 TIP3 H1 HT 0.417000 1.00800 0 + 27383 TIP3 1039 TIP3 H2 HT 0.417000 1.00800 0 + 27384 TIP3 1040 TIP3 OH2 OT -0.834000 15.9994 0 + 27385 TIP3 1040 TIP3 H1 HT 0.417000 1.00800 0 + 27386 TIP3 1040 TIP3 H2 HT 0.417000 1.00800 0 + 27387 TIP3 1041 TIP3 OH2 OT -0.834000 15.9994 0 + 27388 TIP3 1041 TIP3 H1 HT 0.417000 1.00800 0 + 27389 TIP3 1041 TIP3 H2 HT 0.417000 1.00800 0 + 27390 TIP3 1042 TIP3 OH2 OT -0.834000 15.9994 0 + 27391 TIP3 1042 TIP3 H1 HT 0.417000 1.00800 0 + 27392 TIP3 1042 TIP3 H2 HT 0.417000 1.00800 0 + 27393 TIP3 1043 TIP3 OH2 OT -0.834000 15.9994 0 + 27394 TIP3 1043 TIP3 H1 HT 0.417000 1.00800 0 + 27395 TIP3 1043 TIP3 H2 HT 0.417000 1.00800 0 + 27396 TIP3 1044 TIP3 OH2 OT -0.834000 15.9994 0 + 27397 TIP3 1044 TIP3 H1 HT 0.417000 1.00800 0 + 27398 TIP3 1044 TIP3 H2 HT 0.417000 1.00800 0 + 27399 TIP3 1045 TIP3 OH2 OT -0.834000 15.9994 0 + 27400 TIP3 1045 TIP3 H1 HT 0.417000 1.00800 0 + 27401 TIP3 1045 TIP3 H2 HT 0.417000 1.00800 0 + 27402 TIP3 1046 TIP3 OH2 OT -0.834000 15.9994 0 + 27403 TIP3 1046 TIP3 H1 HT 0.417000 1.00800 0 + 27404 TIP3 1046 TIP3 H2 HT 0.417000 1.00800 0 + 27405 TIP3 1047 TIP3 OH2 OT -0.834000 15.9994 0 + 27406 TIP3 1047 TIP3 H1 HT 0.417000 1.00800 0 + 27407 TIP3 1047 TIP3 H2 HT 0.417000 1.00800 0 + 27408 TIP3 1048 TIP3 OH2 OT -0.834000 15.9994 0 + 27409 TIP3 1048 TIP3 H1 HT 0.417000 1.00800 0 + 27410 TIP3 1048 TIP3 H2 HT 0.417000 1.00800 0 + 27411 TIP3 1049 TIP3 OH2 OT -0.834000 15.9994 0 + 27412 TIP3 1049 TIP3 H1 HT 0.417000 1.00800 0 + 27413 TIP3 1049 TIP3 H2 HT 0.417000 1.00800 0 + 27414 TIP3 1050 TIP3 OH2 OT -0.834000 15.9994 0 + 27415 TIP3 1050 TIP3 H1 HT 0.417000 1.00800 0 + 27416 TIP3 1050 TIP3 H2 HT 0.417000 1.00800 0 + 27417 TIP3 1051 TIP3 OH2 OT -0.834000 15.9994 0 + 27418 TIP3 1051 TIP3 H1 HT 0.417000 1.00800 0 + 27419 TIP3 1051 TIP3 H2 HT 0.417000 1.00800 0 + 27420 TIP3 1052 TIP3 OH2 OT -0.834000 15.9994 0 + 27421 TIP3 1052 TIP3 H1 HT 0.417000 1.00800 0 + 27422 TIP3 1052 TIP3 H2 HT 0.417000 1.00800 0 + 27423 TIP3 1053 TIP3 OH2 OT -0.834000 15.9994 0 + 27424 TIP3 1053 TIP3 H1 HT 0.417000 1.00800 0 + 27425 TIP3 1053 TIP3 H2 HT 0.417000 1.00800 0 + 27426 TIP3 1054 TIP3 OH2 OT -0.834000 15.9994 0 + 27427 TIP3 1054 TIP3 H1 HT 0.417000 1.00800 0 + 27428 TIP3 1054 TIP3 H2 HT 0.417000 1.00800 0 + 27429 TIP3 1055 TIP3 OH2 OT -0.834000 15.9994 0 + 27430 TIP3 1055 TIP3 H1 HT 0.417000 1.00800 0 + 27431 TIP3 1055 TIP3 H2 HT 0.417000 1.00800 0 + 27432 TIP3 1056 TIP3 OH2 OT -0.834000 15.9994 0 + 27433 TIP3 1056 TIP3 H1 HT 0.417000 1.00800 0 + 27434 TIP3 1056 TIP3 H2 HT 0.417000 1.00800 0 + 27435 TIP3 1057 TIP3 OH2 OT -0.834000 15.9994 0 + 27436 TIP3 1057 TIP3 H1 HT 0.417000 1.00800 0 + 27437 TIP3 1057 TIP3 H2 HT 0.417000 1.00800 0 + 27438 TIP3 1058 TIP3 OH2 OT -0.834000 15.9994 0 + 27439 TIP3 1058 TIP3 H1 HT 0.417000 1.00800 0 + 27440 TIP3 1058 TIP3 H2 HT 0.417000 1.00800 0 + 27441 TIP3 1059 TIP3 OH2 OT -0.834000 15.9994 0 + 27442 TIP3 1059 TIP3 H1 HT 0.417000 1.00800 0 + 27443 TIP3 1059 TIP3 H2 HT 0.417000 1.00800 0 + 27444 TIP3 1060 TIP3 OH2 OT -0.834000 15.9994 0 + 27445 TIP3 1060 TIP3 H1 HT 0.417000 1.00800 0 + 27446 TIP3 1060 TIP3 H2 HT 0.417000 1.00800 0 + 27447 TIP3 1061 TIP3 OH2 OT -0.834000 15.9994 0 + 27448 TIP3 1061 TIP3 H1 HT 0.417000 1.00800 0 + 27449 TIP3 1061 TIP3 H2 HT 0.417000 1.00800 0 + 27450 TIP3 1062 TIP3 OH2 OT -0.834000 15.9994 0 + 27451 TIP3 1062 TIP3 H1 HT 0.417000 1.00800 0 + 27452 TIP3 1062 TIP3 H2 HT 0.417000 1.00800 0 + 27453 TIP3 1063 TIP3 OH2 OT -0.834000 15.9994 0 + 27454 TIP3 1063 TIP3 H1 HT 0.417000 1.00800 0 + 27455 TIP3 1063 TIP3 H2 HT 0.417000 1.00800 0 + 27456 TIP3 1064 TIP3 OH2 OT -0.834000 15.9994 0 + 27457 TIP3 1064 TIP3 H1 HT 0.417000 1.00800 0 + 27458 TIP3 1064 TIP3 H2 HT 0.417000 1.00800 0 + 27459 TIP3 1065 TIP3 OH2 OT -0.834000 15.9994 0 + 27460 TIP3 1065 TIP3 H1 HT 0.417000 1.00800 0 + 27461 TIP3 1065 TIP3 H2 HT 0.417000 1.00800 0 + 27462 TIP3 1066 TIP3 OH2 OT -0.834000 15.9994 0 + 27463 TIP3 1066 TIP3 H1 HT 0.417000 1.00800 0 + 27464 TIP3 1066 TIP3 H2 HT 0.417000 1.00800 0 + 27465 TIP3 1067 TIP3 OH2 OT -0.834000 15.9994 0 + 27466 TIP3 1067 TIP3 H1 HT 0.417000 1.00800 0 + 27467 TIP3 1067 TIP3 H2 HT 0.417000 1.00800 0 + 27468 TIP3 1068 TIP3 OH2 OT -0.834000 15.9994 0 + 27469 TIP3 1068 TIP3 H1 HT 0.417000 1.00800 0 + 27470 TIP3 1068 TIP3 H2 HT 0.417000 1.00800 0 + 27471 TIP3 1069 TIP3 OH2 OT -0.834000 15.9994 0 + 27472 TIP3 1069 TIP3 H1 HT 0.417000 1.00800 0 + 27473 TIP3 1069 TIP3 H2 HT 0.417000 1.00800 0 + 27474 TIP3 1070 TIP3 OH2 OT -0.834000 15.9994 0 + 27475 TIP3 1070 TIP3 H1 HT 0.417000 1.00800 0 + 27476 TIP3 1070 TIP3 H2 HT 0.417000 1.00800 0 + 27477 TIP3 1071 TIP3 OH2 OT -0.834000 15.9994 0 + 27478 TIP3 1071 TIP3 H1 HT 0.417000 1.00800 0 + 27479 TIP3 1071 TIP3 H2 HT 0.417000 1.00800 0 + 27480 TIP3 1072 TIP3 OH2 OT -0.834000 15.9994 0 + 27481 TIP3 1072 TIP3 H1 HT 0.417000 1.00800 0 + 27482 TIP3 1072 TIP3 H2 HT 0.417000 1.00800 0 + 27483 TIP3 1073 TIP3 OH2 OT -0.834000 15.9994 0 + 27484 TIP3 1073 TIP3 H1 HT 0.417000 1.00800 0 + 27485 TIP3 1073 TIP3 H2 HT 0.417000 1.00800 0 + 27486 TIP3 1074 TIP3 OH2 OT -0.834000 15.9994 0 + 27487 TIP3 1074 TIP3 H1 HT 0.417000 1.00800 0 + 27488 TIP3 1074 TIP3 H2 HT 0.417000 1.00800 0 + 27489 TIP3 1075 TIP3 OH2 OT -0.834000 15.9994 0 + 27490 TIP3 1075 TIP3 H1 HT 0.417000 1.00800 0 + 27491 TIP3 1075 TIP3 H2 HT 0.417000 1.00800 0 + 27492 TIP3 1076 TIP3 OH2 OT -0.834000 15.9994 0 + 27493 TIP3 1076 TIP3 H1 HT 0.417000 1.00800 0 + 27494 TIP3 1076 TIP3 H2 HT 0.417000 1.00800 0 + 27495 TIP3 1077 TIP3 OH2 OT -0.834000 15.9994 0 + 27496 TIP3 1077 TIP3 H1 HT 0.417000 1.00800 0 + 27497 TIP3 1077 TIP3 H2 HT 0.417000 1.00800 0 + 27498 TIP3 1078 TIP3 OH2 OT -0.834000 15.9994 0 + 27499 TIP3 1078 TIP3 H1 HT 0.417000 1.00800 0 + 27500 TIP3 1078 TIP3 H2 HT 0.417000 1.00800 0 + 27501 TIP3 1079 TIP3 OH2 OT -0.834000 15.9994 0 + 27502 TIP3 1079 TIP3 H1 HT 0.417000 1.00800 0 + 27503 TIP3 1079 TIP3 H2 HT 0.417000 1.00800 0 + 27504 TIP3 1080 TIP3 OH2 OT -0.834000 15.9994 0 + 27505 TIP3 1080 TIP3 H1 HT 0.417000 1.00800 0 + 27506 TIP3 1080 TIP3 H2 HT 0.417000 1.00800 0 + 27507 TIP3 1081 TIP3 OH2 OT -0.834000 15.9994 0 + 27508 TIP3 1081 TIP3 H1 HT 0.417000 1.00800 0 + 27509 TIP3 1081 TIP3 H2 HT 0.417000 1.00800 0 + 27510 TIP3 1082 TIP3 OH2 OT -0.834000 15.9994 0 + 27511 TIP3 1082 TIP3 H1 HT 0.417000 1.00800 0 + 27512 TIP3 1082 TIP3 H2 HT 0.417000 1.00800 0 + 27513 TIP3 1083 TIP3 OH2 OT -0.834000 15.9994 0 + 27514 TIP3 1083 TIP3 H1 HT 0.417000 1.00800 0 + 27515 TIP3 1083 TIP3 H2 HT 0.417000 1.00800 0 + 27516 TIP3 1084 TIP3 OH2 OT -0.834000 15.9994 0 + 27517 TIP3 1084 TIP3 H1 HT 0.417000 1.00800 0 + 27518 TIP3 1084 TIP3 H2 HT 0.417000 1.00800 0 + 27519 TIP3 1085 TIP3 OH2 OT -0.834000 15.9994 0 + 27520 TIP3 1085 TIP3 H1 HT 0.417000 1.00800 0 + 27521 TIP3 1085 TIP3 H2 HT 0.417000 1.00800 0 + 27522 TIP3 1086 TIP3 OH2 OT -0.834000 15.9994 0 + 27523 TIP3 1086 TIP3 H1 HT 0.417000 1.00800 0 + 27524 TIP3 1086 TIP3 H2 HT 0.417000 1.00800 0 + 27525 TIP3 1087 TIP3 OH2 OT -0.834000 15.9994 0 + 27526 TIP3 1087 TIP3 H1 HT 0.417000 1.00800 0 + 27527 TIP3 1087 TIP3 H2 HT 0.417000 1.00800 0 + 27528 TIP3 1088 TIP3 OH2 OT -0.834000 15.9994 0 + 27529 TIP3 1088 TIP3 H1 HT 0.417000 1.00800 0 + 27530 TIP3 1088 TIP3 H2 HT 0.417000 1.00800 0 + 27531 TIP3 1089 TIP3 OH2 OT -0.834000 15.9994 0 + 27532 TIP3 1089 TIP3 H1 HT 0.417000 1.00800 0 + 27533 TIP3 1089 TIP3 H2 HT 0.417000 1.00800 0 + 27534 TIP3 1090 TIP3 OH2 OT -0.834000 15.9994 0 + 27535 TIP3 1090 TIP3 H1 HT 0.417000 1.00800 0 + 27536 TIP3 1090 TIP3 H2 HT 0.417000 1.00800 0 + 27537 TIP3 1091 TIP3 OH2 OT -0.834000 15.9994 0 + 27538 TIP3 1091 TIP3 H1 HT 0.417000 1.00800 0 + 27539 TIP3 1091 TIP3 H2 HT 0.417000 1.00800 0 + 27540 TIP3 1092 TIP3 OH2 OT -0.834000 15.9994 0 + 27541 TIP3 1092 TIP3 H1 HT 0.417000 1.00800 0 + 27542 TIP3 1092 TIP3 H2 HT 0.417000 1.00800 0 + 27543 TIP3 1093 TIP3 OH2 OT -0.834000 15.9994 0 + 27544 TIP3 1093 TIP3 H1 HT 0.417000 1.00800 0 + 27545 TIP3 1093 TIP3 H2 HT 0.417000 1.00800 0 + 27546 TIP3 1094 TIP3 OH2 OT -0.834000 15.9994 0 + 27547 TIP3 1094 TIP3 H1 HT 0.417000 1.00800 0 + 27548 TIP3 1094 TIP3 H2 HT 0.417000 1.00800 0 + 27549 TIP3 1095 TIP3 OH2 OT -0.834000 15.9994 0 + 27550 TIP3 1095 TIP3 H1 HT 0.417000 1.00800 0 + 27551 TIP3 1095 TIP3 H2 HT 0.417000 1.00800 0 + 27552 TIP3 1096 TIP3 OH2 OT -0.834000 15.9994 0 + 27553 TIP3 1096 TIP3 H1 HT 0.417000 1.00800 0 + 27554 TIP3 1096 TIP3 H2 HT 0.417000 1.00800 0 + 27555 TIP3 1097 TIP3 OH2 OT -0.834000 15.9994 0 + 27556 TIP3 1097 TIP3 H1 HT 0.417000 1.00800 0 + 27557 TIP3 1097 TIP3 H2 HT 0.417000 1.00800 0 + 27558 TIP3 1098 TIP3 OH2 OT -0.834000 15.9994 0 + 27559 TIP3 1098 TIP3 H1 HT 0.417000 1.00800 0 + 27560 TIP3 1098 TIP3 H2 HT 0.417000 1.00800 0 + 27561 TIP3 1099 TIP3 OH2 OT -0.834000 15.9994 0 + 27562 TIP3 1099 TIP3 H1 HT 0.417000 1.00800 0 + 27563 TIP3 1099 TIP3 H2 HT 0.417000 1.00800 0 + 27564 TIP3 1100 TIP3 OH2 OT -0.834000 15.9994 0 + 27565 TIP3 1100 TIP3 H1 HT 0.417000 1.00800 0 + 27566 TIP3 1100 TIP3 H2 HT 0.417000 1.00800 0 + 27567 TIP3 1101 TIP3 OH2 OT -0.834000 15.9994 0 + 27568 TIP3 1101 TIP3 H1 HT 0.417000 1.00800 0 + 27569 TIP3 1101 TIP3 H2 HT 0.417000 1.00800 0 + 27570 TIP3 1102 TIP3 OH2 OT -0.834000 15.9994 0 + 27571 TIP3 1102 TIP3 H1 HT 0.417000 1.00800 0 + 27572 TIP3 1102 TIP3 H2 HT 0.417000 1.00800 0 + 27573 TIP3 1103 TIP3 OH2 OT -0.834000 15.9994 0 + 27574 TIP3 1103 TIP3 H1 HT 0.417000 1.00800 0 + 27575 TIP3 1103 TIP3 H2 HT 0.417000 1.00800 0 + 27576 TIP3 1104 TIP3 OH2 OT -0.834000 15.9994 0 + 27577 TIP3 1104 TIP3 H1 HT 0.417000 1.00800 0 + 27578 TIP3 1104 TIP3 H2 HT 0.417000 1.00800 0 + 27579 TIP3 1105 TIP3 OH2 OT -0.834000 15.9994 0 + 27580 TIP3 1105 TIP3 H1 HT 0.417000 1.00800 0 + 27581 TIP3 1105 TIP3 H2 HT 0.417000 1.00800 0 + 27582 TIP3 1106 TIP3 OH2 OT -0.834000 15.9994 0 + 27583 TIP3 1106 TIP3 H1 HT 0.417000 1.00800 0 + 27584 TIP3 1106 TIP3 H2 HT 0.417000 1.00800 0 + 27585 TIP3 1107 TIP3 OH2 OT -0.834000 15.9994 0 + 27586 TIP3 1107 TIP3 H1 HT 0.417000 1.00800 0 + 27587 TIP3 1107 TIP3 H2 HT 0.417000 1.00800 0 + 27588 TIP3 1108 TIP3 OH2 OT -0.834000 15.9994 0 + 27589 TIP3 1108 TIP3 H1 HT 0.417000 1.00800 0 + 27590 TIP3 1108 TIP3 H2 HT 0.417000 1.00800 0 + 27591 TIP3 1109 TIP3 OH2 OT -0.834000 15.9994 0 + 27592 TIP3 1109 TIP3 H1 HT 0.417000 1.00800 0 + 27593 TIP3 1109 TIP3 H2 HT 0.417000 1.00800 0 + 27594 TIP3 1110 TIP3 OH2 OT -0.834000 15.9994 0 + 27595 TIP3 1110 TIP3 H1 HT 0.417000 1.00800 0 + 27596 TIP3 1110 TIP3 H2 HT 0.417000 1.00800 0 + 27597 TIP3 1111 TIP3 OH2 OT -0.834000 15.9994 0 + 27598 TIP3 1111 TIP3 H1 HT 0.417000 1.00800 0 + 27599 TIP3 1111 TIP3 H2 HT 0.417000 1.00800 0 + 27600 TIP3 1112 TIP3 OH2 OT -0.834000 15.9994 0 + 27601 TIP3 1112 TIP3 H1 HT 0.417000 1.00800 0 + 27602 TIP3 1112 TIP3 H2 HT 0.417000 1.00800 0 + 27603 TIP3 1113 TIP3 OH2 OT -0.834000 15.9994 0 + 27604 TIP3 1113 TIP3 H1 HT 0.417000 1.00800 0 + 27605 TIP3 1113 TIP3 H2 HT 0.417000 1.00800 0 + 27606 TIP3 1114 TIP3 OH2 OT -0.834000 15.9994 0 + 27607 TIP3 1114 TIP3 H1 HT 0.417000 1.00800 0 + 27608 TIP3 1114 TIP3 H2 HT 0.417000 1.00800 0 + 27609 TIP3 1115 TIP3 OH2 OT -0.834000 15.9994 0 + 27610 TIP3 1115 TIP3 H1 HT 0.417000 1.00800 0 + 27611 TIP3 1115 TIP3 H2 HT 0.417000 1.00800 0 + 27612 TIP3 1116 TIP3 OH2 OT -0.834000 15.9994 0 + 27613 TIP3 1116 TIP3 H1 HT 0.417000 1.00800 0 + 27614 TIP3 1116 TIP3 H2 HT 0.417000 1.00800 0 + 27615 TIP3 1117 TIP3 OH2 OT -0.834000 15.9994 0 + 27616 TIP3 1117 TIP3 H1 HT 0.417000 1.00800 0 + 27617 TIP3 1117 TIP3 H2 HT 0.417000 1.00800 0 + 27618 TIP3 1118 TIP3 OH2 OT -0.834000 15.9994 0 + 27619 TIP3 1118 TIP3 H1 HT 0.417000 1.00800 0 + 27620 TIP3 1118 TIP3 H2 HT 0.417000 1.00800 0 + 27621 TIP3 1119 TIP3 OH2 OT -0.834000 15.9994 0 + 27622 TIP3 1119 TIP3 H1 HT 0.417000 1.00800 0 + 27623 TIP3 1119 TIP3 H2 HT 0.417000 1.00800 0 + 27624 TIP3 1120 TIP3 OH2 OT -0.834000 15.9994 0 + 27625 TIP3 1120 TIP3 H1 HT 0.417000 1.00800 0 + 27626 TIP3 1120 TIP3 H2 HT 0.417000 1.00800 0 + 27627 TIP3 1121 TIP3 OH2 OT -0.834000 15.9994 0 + 27628 TIP3 1121 TIP3 H1 HT 0.417000 1.00800 0 + 27629 TIP3 1121 TIP3 H2 HT 0.417000 1.00800 0 + 27630 TIP3 1122 TIP3 OH2 OT -0.834000 15.9994 0 + 27631 TIP3 1122 TIP3 H1 HT 0.417000 1.00800 0 + 27632 TIP3 1122 TIP3 H2 HT 0.417000 1.00800 0 + 27633 TIP3 1123 TIP3 OH2 OT -0.834000 15.9994 0 + 27634 TIP3 1123 TIP3 H1 HT 0.417000 1.00800 0 + 27635 TIP3 1123 TIP3 H2 HT 0.417000 1.00800 0 + 27636 TIP3 1124 TIP3 OH2 OT -0.834000 15.9994 0 + 27637 TIP3 1124 TIP3 H1 HT 0.417000 1.00800 0 + 27638 TIP3 1124 TIP3 H2 HT 0.417000 1.00800 0 + 27639 TIP3 1125 TIP3 OH2 OT -0.834000 15.9994 0 + 27640 TIP3 1125 TIP3 H1 HT 0.417000 1.00800 0 + 27641 TIP3 1125 TIP3 H2 HT 0.417000 1.00800 0 + 27642 TIP3 1126 TIP3 OH2 OT -0.834000 15.9994 0 + 27643 TIP3 1126 TIP3 H1 HT 0.417000 1.00800 0 + 27644 TIP3 1126 TIP3 H2 HT 0.417000 1.00800 0 + 27645 TIP3 1127 TIP3 OH2 OT -0.834000 15.9994 0 + 27646 TIP3 1127 TIP3 H1 HT 0.417000 1.00800 0 + 27647 TIP3 1127 TIP3 H2 HT 0.417000 1.00800 0 + 27648 TIP3 1128 TIP3 OH2 OT -0.834000 15.9994 0 + 27649 TIP3 1128 TIP3 H1 HT 0.417000 1.00800 0 + 27650 TIP3 1128 TIP3 H2 HT 0.417000 1.00800 0 + 27651 TIP3 1129 TIP3 OH2 OT -0.834000 15.9994 0 + 27652 TIP3 1129 TIP3 H1 HT 0.417000 1.00800 0 + 27653 TIP3 1129 TIP3 H2 HT 0.417000 1.00800 0 + 27654 TIP3 1130 TIP3 OH2 OT -0.834000 15.9994 0 + 27655 TIP3 1130 TIP3 H1 HT 0.417000 1.00800 0 + 27656 TIP3 1130 TIP3 H2 HT 0.417000 1.00800 0 + 27657 TIP3 1131 TIP3 OH2 OT -0.834000 15.9994 0 + 27658 TIP3 1131 TIP3 H1 HT 0.417000 1.00800 0 + 27659 TIP3 1131 TIP3 H2 HT 0.417000 1.00800 0 + 27660 TIP3 1132 TIP3 OH2 OT -0.834000 15.9994 0 + 27661 TIP3 1132 TIP3 H1 HT 0.417000 1.00800 0 + 27662 TIP3 1132 TIP3 H2 HT 0.417000 1.00800 0 + 27663 TIP3 1133 TIP3 OH2 OT -0.834000 15.9994 0 + 27664 TIP3 1133 TIP3 H1 HT 0.417000 1.00800 0 + 27665 TIP3 1133 TIP3 H2 HT 0.417000 1.00800 0 + 27666 TIP3 1134 TIP3 OH2 OT -0.834000 15.9994 0 + 27667 TIP3 1134 TIP3 H1 HT 0.417000 1.00800 0 + 27668 TIP3 1134 TIP3 H2 HT 0.417000 1.00800 0 + 27669 TIP3 1135 TIP3 OH2 OT -0.834000 15.9994 0 + 27670 TIP3 1135 TIP3 H1 HT 0.417000 1.00800 0 + 27671 TIP3 1135 TIP3 H2 HT 0.417000 1.00800 0 + 27672 TIP3 1136 TIP3 OH2 OT -0.834000 15.9994 0 + 27673 TIP3 1136 TIP3 H1 HT 0.417000 1.00800 0 + 27674 TIP3 1136 TIP3 H2 HT 0.417000 1.00800 0 + 27675 TIP3 1137 TIP3 OH2 OT -0.834000 15.9994 0 + 27676 TIP3 1137 TIP3 H1 HT 0.417000 1.00800 0 + 27677 TIP3 1137 TIP3 H2 HT 0.417000 1.00800 0 + 27678 TIP3 1138 TIP3 OH2 OT -0.834000 15.9994 0 + 27679 TIP3 1138 TIP3 H1 HT 0.417000 1.00800 0 + 27680 TIP3 1138 TIP3 H2 HT 0.417000 1.00800 0 + 27681 TIP3 1139 TIP3 OH2 OT -0.834000 15.9994 0 + 27682 TIP3 1139 TIP3 H1 HT 0.417000 1.00800 0 + 27683 TIP3 1139 TIP3 H2 HT 0.417000 1.00800 0 + 27684 TIP3 1140 TIP3 OH2 OT -0.834000 15.9994 0 + 27685 TIP3 1140 TIP3 H1 HT 0.417000 1.00800 0 + 27686 TIP3 1140 TIP3 H2 HT 0.417000 1.00800 0 + 27687 TIP3 1141 TIP3 OH2 OT -0.834000 15.9994 0 + 27688 TIP3 1141 TIP3 H1 HT 0.417000 1.00800 0 + 27689 TIP3 1141 TIP3 H2 HT 0.417000 1.00800 0 + 27690 TIP3 1142 TIP3 OH2 OT -0.834000 15.9994 0 + 27691 TIP3 1142 TIP3 H1 HT 0.417000 1.00800 0 + 27692 TIP3 1142 TIP3 H2 HT 0.417000 1.00800 0 + 27693 TIP3 1143 TIP3 OH2 OT -0.834000 15.9994 0 + 27694 TIP3 1143 TIP3 H1 HT 0.417000 1.00800 0 + 27695 TIP3 1143 TIP3 H2 HT 0.417000 1.00800 0 + 27696 TIP3 1144 TIP3 OH2 OT -0.834000 15.9994 0 + 27697 TIP3 1144 TIP3 H1 HT 0.417000 1.00800 0 + 27698 TIP3 1144 TIP3 H2 HT 0.417000 1.00800 0 + 27699 TIP3 1145 TIP3 OH2 OT -0.834000 15.9994 0 + 27700 TIP3 1145 TIP3 H1 HT 0.417000 1.00800 0 + 27701 TIP3 1145 TIP3 H2 HT 0.417000 1.00800 0 + 27702 TIP3 1146 TIP3 OH2 OT -0.834000 15.9994 0 + 27703 TIP3 1146 TIP3 H1 HT 0.417000 1.00800 0 + 27704 TIP3 1146 TIP3 H2 HT 0.417000 1.00800 0 + 27705 TIP3 1147 TIP3 OH2 OT -0.834000 15.9994 0 + 27706 TIP3 1147 TIP3 H1 HT 0.417000 1.00800 0 + 27707 TIP3 1147 TIP3 H2 HT 0.417000 1.00800 0 + 27708 TIP3 1148 TIP3 OH2 OT -0.834000 15.9994 0 + 27709 TIP3 1148 TIP3 H1 HT 0.417000 1.00800 0 + 27710 TIP3 1148 TIP3 H2 HT 0.417000 1.00800 0 + 27711 TIP3 1149 TIP3 OH2 OT -0.834000 15.9994 0 + 27712 TIP3 1149 TIP3 H1 HT 0.417000 1.00800 0 + 27713 TIP3 1149 TIP3 H2 HT 0.417000 1.00800 0 + 27714 TIP3 1150 TIP3 OH2 OT -0.834000 15.9994 0 + 27715 TIP3 1150 TIP3 H1 HT 0.417000 1.00800 0 + 27716 TIP3 1150 TIP3 H2 HT 0.417000 1.00800 0 + 27717 TIP3 1151 TIP3 OH2 OT -0.834000 15.9994 0 + 27718 TIP3 1151 TIP3 H1 HT 0.417000 1.00800 0 + 27719 TIP3 1151 TIP3 H2 HT 0.417000 1.00800 0 + 27720 TIP3 1152 TIP3 OH2 OT -0.834000 15.9994 0 + 27721 TIP3 1152 TIP3 H1 HT 0.417000 1.00800 0 + 27722 TIP3 1152 TIP3 H2 HT 0.417000 1.00800 0 + 27723 TIP3 1153 TIP3 OH2 OT -0.834000 15.9994 0 + 27724 TIP3 1153 TIP3 H1 HT 0.417000 1.00800 0 + 27725 TIP3 1153 TIP3 H2 HT 0.417000 1.00800 0 + 27726 TIP3 1154 TIP3 OH2 OT -0.834000 15.9994 0 + 27727 TIP3 1154 TIP3 H1 HT 0.417000 1.00800 0 + 27728 TIP3 1154 TIP3 H2 HT 0.417000 1.00800 0 + 27729 TIP3 1155 TIP3 OH2 OT -0.834000 15.9994 0 + 27730 TIP3 1155 TIP3 H1 HT 0.417000 1.00800 0 + 27731 TIP3 1155 TIP3 H2 HT 0.417000 1.00800 0 + 27732 TIP3 1156 TIP3 OH2 OT -0.834000 15.9994 0 + 27733 TIP3 1156 TIP3 H1 HT 0.417000 1.00800 0 + 27734 TIP3 1156 TIP3 H2 HT 0.417000 1.00800 0 + 27735 TIP3 1157 TIP3 OH2 OT -0.834000 15.9994 0 + 27736 TIP3 1157 TIP3 H1 HT 0.417000 1.00800 0 + 27737 TIP3 1157 TIP3 H2 HT 0.417000 1.00800 0 + 27738 TIP3 1158 TIP3 OH2 OT -0.834000 15.9994 0 + 27739 TIP3 1158 TIP3 H1 HT 0.417000 1.00800 0 + 27740 TIP3 1158 TIP3 H2 HT 0.417000 1.00800 0 + 27741 TIP3 1159 TIP3 OH2 OT -0.834000 15.9994 0 + 27742 TIP3 1159 TIP3 H1 HT 0.417000 1.00800 0 + 27743 TIP3 1159 TIP3 H2 HT 0.417000 1.00800 0 + 27744 TIP3 1160 TIP3 OH2 OT -0.834000 15.9994 0 + 27745 TIP3 1160 TIP3 H1 HT 0.417000 1.00800 0 + 27746 TIP3 1160 TIP3 H2 HT 0.417000 1.00800 0 + 27747 TIP3 1161 TIP3 OH2 OT -0.834000 15.9994 0 + 27748 TIP3 1161 TIP3 H1 HT 0.417000 1.00800 0 + 27749 TIP3 1161 TIP3 H2 HT 0.417000 1.00800 0 + 27750 TIP3 1162 TIP3 OH2 OT -0.834000 15.9994 0 + 27751 TIP3 1162 TIP3 H1 HT 0.417000 1.00800 0 + 27752 TIP3 1162 TIP3 H2 HT 0.417000 1.00800 0 + 27753 TIP3 1163 TIP3 OH2 OT -0.834000 15.9994 0 + 27754 TIP3 1163 TIP3 H1 HT 0.417000 1.00800 0 + 27755 TIP3 1163 TIP3 H2 HT 0.417000 1.00800 0 + 27756 TIP3 1164 TIP3 OH2 OT -0.834000 15.9994 0 + 27757 TIP3 1164 TIP3 H1 HT 0.417000 1.00800 0 + 27758 TIP3 1164 TIP3 H2 HT 0.417000 1.00800 0 + 27759 TIP3 1165 TIP3 OH2 OT -0.834000 15.9994 0 + 27760 TIP3 1165 TIP3 H1 HT 0.417000 1.00800 0 + 27761 TIP3 1165 TIP3 H2 HT 0.417000 1.00800 0 + 27762 TIP3 1166 TIP3 OH2 OT -0.834000 15.9994 0 + 27763 TIP3 1166 TIP3 H1 HT 0.417000 1.00800 0 + 27764 TIP3 1166 TIP3 H2 HT 0.417000 1.00800 0 + 27765 TIP3 1167 TIP3 OH2 OT -0.834000 15.9994 0 + 27766 TIP3 1167 TIP3 H1 HT 0.417000 1.00800 0 + 27767 TIP3 1167 TIP3 H2 HT 0.417000 1.00800 0 + 27768 TIP3 1168 TIP3 OH2 OT -0.834000 15.9994 0 + 27769 TIP3 1168 TIP3 H1 HT 0.417000 1.00800 0 + 27770 TIP3 1168 TIP3 H2 HT 0.417000 1.00800 0 + 27771 TIP3 1169 TIP3 OH2 OT -0.834000 15.9994 0 + 27772 TIP3 1169 TIP3 H1 HT 0.417000 1.00800 0 + 27773 TIP3 1169 TIP3 H2 HT 0.417000 1.00800 0 + 27774 TIP3 1170 TIP3 OH2 OT -0.834000 15.9994 0 + 27775 TIP3 1170 TIP3 H1 HT 0.417000 1.00800 0 + 27776 TIP3 1170 TIP3 H2 HT 0.417000 1.00800 0 + 27777 TIP3 1171 TIP3 OH2 OT -0.834000 15.9994 0 + 27778 TIP3 1171 TIP3 H1 HT 0.417000 1.00800 0 + 27779 TIP3 1171 TIP3 H2 HT 0.417000 1.00800 0 + 27780 TIP3 1172 TIP3 OH2 OT -0.834000 15.9994 0 + 27781 TIP3 1172 TIP3 H1 HT 0.417000 1.00800 0 + 27782 TIP3 1172 TIP3 H2 HT 0.417000 1.00800 0 + 27783 TIP3 1173 TIP3 OH2 OT -0.834000 15.9994 0 + 27784 TIP3 1173 TIP3 H1 HT 0.417000 1.00800 0 + 27785 TIP3 1173 TIP3 H2 HT 0.417000 1.00800 0 + 27786 TIP3 1174 TIP3 OH2 OT -0.834000 15.9994 0 + 27787 TIP3 1174 TIP3 H1 HT 0.417000 1.00800 0 + 27788 TIP3 1174 TIP3 H2 HT 0.417000 1.00800 0 + 27789 TIP3 1175 TIP3 OH2 OT -0.834000 15.9994 0 + 27790 TIP3 1175 TIP3 H1 HT 0.417000 1.00800 0 + 27791 TIP3 1175 TIP3 H2 HT 0.417000 1.00800 0 + 27792 TIP3 1176 TIP3 OH2 OT -0.834000 15.9994 0 + 27793 TIP3 1176 TIP3 H1 HT 0.417000 1.00800 0 + 27794 TIP3 1176 TIP3 H2 HT 0.417000 1.00800 0 + 27795 TIP3 1177 TIP3 OH2 OT -0.834000 15.9994 0 + 27796 TIP3 1177 TIP3 H1 HT 0.417000 1.00800 0 + 27797 TIP3 1177 TIP3 H2 HT 0.417000 1.00800 0 + 27798 TIP3 1178 TIP3 OH2 OT -0.834000 15.9994 0 + 27799 TIP3 1178 TIP3 H1 HT 0.417000 1.00800 0 + 27800 TIP3 1178 TIP3 H2 HT 0.417000 1.00800 0 + 27801 TIP3 1179 TIP3 OH2 OT -0.834000 15.9994 0 + 27802 TIP3 1179 TIP3 H1 HT 0.417000 1.00800 0 + 27803 TIP3 1179 TIP3 H2 HT 0.417000 1.00800 0 + 27804 TIP3 1180 TIP3 OH2 OT -0.834000 15.9994 0 + 27805 TIP3 1180 TIP3 H1 HT 0.417000 1.00800 0 + 27806 TIP3 1180 TIP3 H2 HT 0.417000 1.00800 0 + 27807 TIP3 1181 TIP3 OH2 OT -0.834000 15.9994 0 + 27808 TIP3 1181 TIP3 H1 HT 0.417000 1.00800 0 + 27809 TIP3 1181 TIP3 H2 HT 0.417000 1.00800 0 + 27810 TIP3 1182 TIP3 OH2 OT -0.834000 15.9994 0 + 27811 TIP3 1182 TIP3 H1 HT 0.417000 1.00800 0 + 27812 TIP3 1182 TIP3 H2 HT 0.417000 1.00800 0 + 27813 TIP3 1183 TIP3 OH2 OT -0.834000 15.9994 0 + 27814 TIP3 1183 TIP3 H1 HT 0.417000 1.00800 0 + 27815 TIP3 1183 TIP3 H2 HT 0.417000 1.00800 0 + 27816 TIP3 1184 TIP3 OH2 OT -0.834000 15.9994 0 + 27817 TIP3 1184 TIP3 H1 HT 0.417000 1.00800 0 + 27818 TIP3 1184 TIP3 H2 HT 0.417000 1.00800 0 + 27819 TIP3 1185 TIP3 OH2 OT -0.834000 15.9994 0 + 27820 TIP3 1185 TIP3 H1 HT 0.417000 1.00800 0 + 27821 TIP3 1185 TIP3 H2 HT 0.417000 1.00800 0 + 27822 TIP3 1186 TIP3 OH2 OT -0.834000 15.9994 0 + 27823 TIP3 1186 TIP3 H1 HT 0.417000 1.00800 0 + 27824 TIP3 1186 TIP3 H2 HT 0.417000 1.00800 0 + 27825 TIP3 1187 TIP3 OH2 OT -0.834000 15.9994 0 + 27826 TIP3 1187 TIP3 H1 HT 0.417000 1.00800 0 + 27827 TIP3 1187 TIP3 H2 HT 0.417000 1.00800 0 + 27828 TIP3 1188 TIP3 OH2 OT -0.834000 15.9994 0 + 27829 TIP3 1188 TIP3 H1 HT 0.417000 1.00800 0 + 27830 TIP3 1188 TIP3 H2 HT 0.417000 1.00800 0 + 27831 TIP3 1189 TIP3 OH2 OT -0.834000 15.9994 0 + 27832 TIP3 1189 TIP3 H1 HT 0.417000 1.00800 0 + 27833 TIP3 1189 TIP3 H2 HT 0.417000 1.00800 0 + 27834 TIP3 1190 TIP3 OH2 OT -0.834000 15.9994 0 + 27835 TIP3 1190 TIP3 H1 HT 0.417000 1.00800 0 + 27836 TIP3 1190 TIP3 H2 HT 0.417000 1.00800 0 + 27837 TIP3 1191 TIP3 OH2 OT -0.834000 15.9994 0 + 27838 TIP3 1191 TIP3 H1 HT 0.417000 1.00800 0 + 27839 TIP3 1191 TIP3 H2 HT 0.417000 1.00800 0 + 27840 TIP3 1192 TIP3 OH2 OT -0.834000 15.9994 0 + 27841 TIP3 1192 TIP3 H1 HT 0.417000 1.00800 0 + 27842 TIP3 1192 TIP3 H2 HT 0.417000 1.00800 0 + 27843 TIP3 1193 TIP3 OH2 OT -0.834000 15.9994 0 + 27844 TIP3 1193 TIP3 H1 HT 0.417000 1.00800 0 + 27845 TIP3 1193 TIP3 H2 HT 0.417000 1.00800 0 + 27846 TIP3 1194 TIP3 OH2 OT -0.834000 15.9994 0 + 27847 TIP3 1194 TIP3 H1 HT 0.417000 1.00800 0 + 27848 TIP3 1194 TIP3 H2 HT 0.417000 1.00800 0 + 27849 TIP3 1195 TIP3 OH2 OT -0.834000 15.9994 0 + 27850 TIP3 1195 TIP3 H1 HT 0.417000 1.00800 0 + 27851 TIP3 1195 TIP3 H2 HT 0.417000 1.00800 0 + 27852 TIP3 1196 TIP3 OH2 OT -0.834000 15.9994 0 + 27853 TIP3 1196 TIP3 H1 HT 0.417000 1.00800 0 + 27854 TIP3 1196 TIP3 H2 HT 0.417000 1.00800 0 + 27855 TIP3 1197 TIP3 OH2 OT -0.834000 15.9994 0 + 27856 TIP3 1197 TIP3 H1 HT 0.417000 1.00800 0 + 27857 TIP3 1197 TIP3 H2 HT 0.417000 1.00800 0 + 27858 TIP3 1198 TIP3 OH2 OT -0.834000 15.9994 0 + 27859 TIP3 1198 TIP3 H1 HT 0.417000 1.00800 0 + 27860 TIP3 1198 TIP3 H2 HT 0.417000 1.00800 0 + 27861 TIP3 1199 TIP3 OH2 OT -0.834000 15.9994 0 + 27862 TIP3 1199 TIP3 H1 HT 0.417000 1.00800 0 + 27863 TIP3 1199 TIP3 H2 HT 0.417000 1.00800 0 + 27864 TIP3 1200 TIP3 OH2 OT -0.834000 15.9994 0 + 27865 TIP3 1200 TIP3 H1 HT 0.417000 1.00800 0 + 27866 TIP3 1200 TIP3 H2 HT 0.417000 1.00800 0 + 27867 TIP3 1201 TIP3 OH2 OT -0.834000 15.9994 0 + 27868 TIP3 1201 TIP3 H1 HT 0.417000 1.00800 0 + 27869 TIP3 1201 TIP3 H2 HT 0.417000 1.00800 0 + 27870 TIP3 1202 TIP3 OH2 OT -0.834000 15.9994 0 + 27871 TIP3 1202 TIP3 H1 HT 0.417000 1.00800 0 + 27872 TIP3 1202 TIP3 H2 HT 0.417000 1.00800 0 + 27873 TIP3 1203 TIP3 OH2 OT -0.834000 15.9994 0 + 27874 TIP3 1203 TIP3 H1 HT 0.417000 1.00800 0 + 27875 TIP3 1203 TIP3 H2 HT 0.417000 1.00800 0 + 27876 TIP3 1204 TIP3 OH2 OT -0.834000 15.9994 0 + 27877 TIP3 1204 TIP3 H1 HT 0.417000 1.00800 0 + 27878 TIP3 1204 TIP3 H2 HT 0.417000 1.00800 0 + 27879 TIP3 1205 TIP3 OH2 OT -0.834000 15.9994 0 + 27880 TIP3 1205 TIP3 H1 HT 0.417000 1.00800 0 + 27881 TIP3 1205 TIP3 H2 HT 0.417000 1.00800 0 + 27882 TIP3 1206 TIP3 OH2 OT -0.834000 15.9994 0 + 27883 TIP3 1206 TIP3 H1 HT 0.417000 1.00800 0 + 27884 TIP3 1206 TIP3 H2 HT 0.417000 1.00800 0 + 27885 TIP3 1207 TIP3 OH2 OT -0.834000 15.9994 0 + 27886 TIP3 1207 TIP3 H1 HT 0.417000 1.00800 0 + 27887 TIP3 1207 TIP3 H2 HT 0.417000 1.00800 0 + 27888 TIP3 1208 TIP3 OH2 OT -0.834000 15.9994 0 + 27889 TIP3 1208 TIP3 H1 HT 0.417000 1.00800 0 + 27890 TIP3 1208 TIP3 H2 HT 0.417000 1.00800 0 + 27891 TIP3 1209 TIP3 OH2 OT -0.834000 15.9994 0 + 27892 TIP3 1209 TIP3 H1 HT 0.417000 1.00800 0 + 27893 TIP3 1209 TIP3 H2 HT 0.417000 1.00800 0 + 27894 TIP3 1210 TIP3 OH2 OT -0.834000 15.9994 0 + 27895 TIP3 1210 TIP3 H1 HT 0.417000 1.00800 0 + 27896 TIP3 1210 TIP3 H2 HT 0.417000 1.00800 0 + 27897 TIP3 1211 TIP3 OH2 OT -0.834000 15.9994 0 + 27898 TIP3 1211 TIP3 H1 HT 0.417000 1.00800 0 + 27899 TIP3 1211 TIP3 H2 HT 0.417000 1.00800 0 + 27900 TIP3 1212 TIP3 OH2 OT -0.834000 15.9994 0 + 27901 TIP3 1212 TIP3 H1 HT 0.417000 1.00800 0 + 27902 TIP3 1212 TIP3 H2 HT 0.417000 1.00800 0 + 27903 TIP3 1213 TIP3 OH2 OT -0.834000 15.9994 0 + 27904 TIP3 1213 TIP3 H1 HT 0.417000 1.00800 0 + 27905 TIP3 1213 TIP3 H2 HT 0.417000 1.00800 0 + 27906 TIP3 1214 TIP3 OH2 OT -0.834000 15.9994 0 + 27907 TIP3 1214 TIP3 H1 HT 0.417000 1.00800 0 + 27908 TIP3 1214 TIP3 H2 HT 0.417000 1.00800 0 + 27909 TIP3 1215 TIP3 OH2 OT -0.834000 15.9994 0 + 27910 TIP3 1215 TIP3 H1 HT 0.417000 1.00800 0 + 27911 TIP3 1215 TIP3 H2 HT 0.417000 1.00800 0 + 27912 TIP3 1216 TIP3 OH2 OT -0.834000 15.9994 0 + 27913 TIP3 1216 TIP3 H1 HT 0.417000 1.00800 0 + 27914 TIP3 1216 TIP3 H2 HT 0.417000 1.00800 0 + 27915 TIP3 1217 TIP3 OH2 OT -0.834000 15.9994 0 + 27916 TIP3 1217 TIP3 H1 HT 0.417000 1.00800 0 + 27917 TIP3 1217 TIP3 H2 HT 0.417000 1.00800 0 + 27918 TIP3 1218 TIP3 OH2 OT -0.834000 15.9994 0 + 27919 TIP3 1218 TIP3 H1 HT 0.417000 1.00800 0 + 27920 TIP3 1218 TIP3 H2 HT 0.417000 1.00800 0 + 27921 TIP3 1219 TIP3 OH2 OT -0.834000 15.9994 0 + 27922 TIP3 1219 TIP3 H1 HT 0.417000 1.00800 0 + 27923 TIP3 1219 TIP3 H2 HT 0.417000 1.00800 0 + 27924 TIP3 1220 TIP3 OH2 OT -0.834000 15.9994 0 + 27925 TIP3 1220 TIP3 H1 HT 0.417000 1.00800 0 + 27926 TIP3 1220 TIP3 H2 HT 0.417000 1.00800 0 + 27927 TIP3 1221 TIP3 OH2 OT -0.834000 15.9994 0 + 27928 TIP3 1221 TIP3 H1 HT 0.417000 1.00800 0 + 27929 TIP3 1221 TIP3 H2 HT 0.417000 1.00800 0 + 27930 TIP3 1222 TIP3 OH2 OT -0.834000 15.9994 0 + 27931 TIP3 1222 TIP3 H1 HT 0.417000 1.00800 0 + 27932 TIP3 1222 TIP3 H2 HT 0.417000 1.00800 0 + 27933 TIP3 1223 TIP3 OH2 OT -0.834000 15.9994 0 + 27934 TIP3 1223 TIP3 H1 HT 0.417000 1.00800 0 + 27935 TIP3 1223 TIP3 H2 HT 0.417000 1.00800 0 + 27936 TIP3 1224 TIP3 OH2 OT -0.834000 15.9994 0 + 27937 TIP3 1224 TIP3 H1 HT 0.417000 1.00800 0 + 27938 TIP3 1224 TIP3 H2 HT 0.417000 1.00800 0 + 27939 TIP3 1225 TIP3 OH2 OT -0.834000 15.9994 0 + 27940 TIP3 1225 TIP3 H1 HT 0.417000 1.00800 0 + 27941 TIP3 1225 TIP3 H2 HT 0.417000 1.00800 0 + 27942 TIP3 1226 TIP3 OH2 OT -0.834000 15.9994 0 + 27943 TIP3 1226 TIP3 H1 HT 0.417000 1.00800 0 + 27944 TIP3 1226 TIP3 H2 HT 0.417000 1.00800 0 + 27945 TIP3 1227 TIP3 OH2 OT -0.834000 15.9994 0 + 27946 TIP3 1227 TIP3 H1 HT 0.417000 1.00800 0 + 27947 TIP3 1227 TIP3 H2 HT 0.417000 1.00800 0 + 27948 TIP3 1228 TIP3 OH2 OT -0.834000 15.9994 0 + 27949 TIP3 1228 TIP3 H1 HT 0.417000 1.00800 0 + 27950 TIP3 1228 TIP3 H2 HT 0.417000 1.00800 0 + 27951 TIP3 1229 TIP3 OH2 OT -0.834000 15.9994 0 + 27952 TIP3 1229 TIP3 H1 HT 0.417000 1.00800 0 + 27953 TIP3 1229 TIP3 H2 HT 0.417000 1.00800 0 + 27954 TIP3 1230 TIP3 OH2 OT -0.834000 15.9994 0 + 27955 TIP3 1230 TIP3 H1 HT 0.417000 1.00800 0 + 27956 TIP3 1230 TIP3 H2 HT 0.417000 1.00800 0 + 27957 TIP3 1231 TIP3 OH2 OT -0.834000 15.9994 0 + 27958 TIP3 1231 TIP3 H1 HT 0.417000 1.00800 0 + 27959 TIP3 1231 TIP3 H2 HT 0.417000 1.00800 0 + 27960 TIP3 1232 TIP3 OH2 OT -0.834000 15.9994 0 + 27961 TIP3 1232 TIP3 H1 HT 0.417000 1.00800 0 + 27962 TIP3 1232 TIP3 H2 HT 0.417000 1.00800 0 + 27963 TIP3 1233 TIP3 OH2 OT -0.834000 15.9994 0 + 27964 TIP3 1233 TIP3 H1 HT 0.417000 1.00800 0 + 27965 TIP3 1233 TIP3 H2 HT 0.417000 1.00800 0 + 27966 TIP3 1234 TIP3 OH2 OT -0.834000 15.9994 0 + 27967 TIP3 1234 TIP3 H1 HT 0.417000 1.00800 0 + 27968 TIP3 1234 TIP3 H2 HT 0.417000 1.00800 0 + 27969 TIP3 1235 TIP3 OH2 OT -0.834000 15.9994 0 + 27970 TIP3 1235 TIP3 H1 HT 0.417000 1.00800 0 + 27971 TIP3 1235 TIP3 H2 HT 0.417000 1.00800 0 + 27972 TIP3 1236 TIP3 OH2 OT -0.834000 15.9994 0 + 27973 TIP3 1236 TIP3 H1 HT 0.417000 1.00800 0 + 27974 TIP3 1236 TIP3 H2 HT 0.417000 1.00800 0 + 27975 TIP3 1237 TIP3 OH2 OT -0.834000 15.9994 0 + 27976 TIP3 1237 TIP3 H1 HT 0.417000 1.00800 0 + 27977 TIP3 1237 TIP3 H2 HT 0.417000 1.00800 0 + 27978 TIP3 1238 TIP3 OH2 OT -0.834000 15.9994 0 + 27979 TIP3 1238 TIP3 H1 HT 0.417000 1.00800 0 + 27980 TIP3 1238 TIP3 H2 HT 0.417000 1.00800 0 + 27981 TIP3 1239 TIP3 OH2 OT -0.834000 15.9994 0 + 27982 TIP3 1239 TIP3 H1 HT 0.417000 1.00800 0 + 27983 TIP3 1239 TIP3 H2 HT 0.417000 1.00800 0 + 27984 TIP3 1240 TIP3 OH2 OT -0.834000 15.9994 0 + 27985 TIP3 1240 TIP3 H1 HT 0.417000 1.00800 0 + 27986 TIP3 1240 TIP3 H2 HT 0.417000 1.00800 0 + 27987 TIP3 1241 TIP3 OH2 OT -0.834000 15.9994 0 + 27988 TIP3 1241 TIP3 H1 HT 0.417000 1.00800 0 + 27989 TIP3 1241 TIP3 H2 HT 0.417000 1.00800 0 + 27990 TIP3 1242 TIP3 OH2 OT -0.834000 15.9994 0 + 27991 TIP3 1242 TIP3 H1 HT 0.417000 1.00800 0 + 27992 TIP3 1242 TIP3 H2 HT 0.417000 1.00800 0 + 27993 TIP3 1243 TIP3 OH2 OT -0.834000 15.9994 0 + 27994 TIP3 1243 TIP3 H1 HT 0.417000 1.00800 0 + 27995 TIP3 1243 TIP3 H2 HT 0.417000 1.00800 0 + 27996 TIP3 1244 TIP3 OH2 OT -0.834000 15.9994 0 + 27997 TIP3 1244 TIP3 H1 HT 0.417000 1.00800 0 + 27998 TIP3 1244 TIP3 H2 HT 0.417000 1.00800 0 + 27999 TIP3 1245 TIP3 OH2 OT -0.834000 15.9994 0 + 28000 TIP3 1245 TIP3 H1 HT 0.417000 1.00800 0 + 28001 TIP3 1245 TIP3 H2 HT 0.417000 1.00800 0 + 28002 TIP3 1246 TIP3 OH2 OT -0.834000 15.9994 0 + 28003 TIP3 1246 TIP3 H1 HT 0.417000 1.00800 0 + 28004 TIP3 1246 TIP3 H2 HT 0.417000 1.00800 0 + 28005 TIP3 1247 TIP3 OH2 OT -0.834000 15.9994 0 + 28006 TIP3 1247 TIP3 H1 HT 0.417000 1.00800 0 + 28007 TIP3 1247 TIP3 H2 HT 0.417000 1.00800 0 + 28008 TIP3 1248 TIP3 OH2 OT -0.834000 15.9994 0 + 28009 TIP3 1248 TIP3 H1 HT 0.417000 1.00800 0 + 28010 TIP3 1248 TIP3 H2 HT 0.417000 1.00800 0 + 28011 TIP3 1249 TIP3 OH2 OT -0.834000 15.9994 0 + 28012 TIP3 1249 TIP3 H1 HT 0.417000 1.00800 0 + 28013 TIP3 1249 TIP3 H2 HT 0.417000 1.00800 0 + 28014 TIP3 1250 TIP3 OH2 OT -0.834000 15.9994 0 + 28015 TIP3 1250 TIP3 H1 HT 0.417000 1.00800 0 + 28016 TIP3 1250 TIP3 H2 HT 0.417000 1.00800 0 + 28017 TIP3 1251 TIP3 OH2 OT -0.834000 15.9994 0 + 28018 TIP3 1251 TIP3 H1 HT 0.417000 1.00800 0 + 28019 TIP3 1251 TIP3 H2 HT 0.417000 1.00800 0 + 28020 TIP3 1252 TIP3 OH2 OT -0.834000 15.9994 0 + 28021 TIP3 1252 TIP3 H1 HT 0.417000 1.00800 0 + 28022 TIP3 1252 TIP3 H2 HT 0.417000 1.00800 0 + 28023 TIP3 1253 TIP3 OH2 OT -0.834000 15.9994 0 + 28024 TIP3 1253 TIP3 H1 HT 0.417000 1.00800 0 + 28025 TIP3 1253 TIP3 H2 HT 0.417000 1.00800 0 + 28026 TIP3 1254 TIP3 OH2 OT -0.834000 15.9994 0 + 28027 TIP3 1254 TIP3 H1 HT 0.417000 1.00800 0 + 28028 TIP3 1254 TIP3 H2 HT 0.417000 1.00800 0 + 28029 TIP3 1255 TIP3 OH2 OT -0.834000 15.9994 0 + 28030 TIP3 1255 TIP3 H1 HT 0.417000 1.00800 0 + 28031 TIP3 1255 TIP3 H2 HT 0.417000 1.00800 0 + 28032 TIP3 1256 TIP3 OH2 OT -0.834000 15.9994 0 + 28033 TIP3 1256 TIP3 H1 HT 0.417000 1.00800 0 + 28034 TIP3 1256 TIP3 H2 HT 0.417000 1.00800 0 + 28035 TIP3 1257 TIP3 OH2 OT -0.834000 15.9994 0 + 28036 TIP3 1257 TIP3 H1 HT 0.417000 1.00800 0 + 28037 TIP3 1257 TIP3 H2 HT 0.417000 1.00800 0 + 28038 TIP3 1258 TIP3 OH2 OT -0.834000 15.9994 0 + 28039 TIP3 1258 TIP3 H1 HT 0.417000 1.00800 0 + 28040 TIP3 1258 TIP3 H2 HT 0.417000 1.00800 0 + 28041 TIP3 1259 TIP3 OH2 OT -0.834000 15.9994 0 + 28042 TIP3 1259 TIP3 H1 HT 0.417000 1.00800 0 + 28043 TIP3 1259 TIP3 H2 HT 0.417000 1.00800 0 + 28044 TIP3 1260 TIP3 OH2 OT -0.834000 15.9994 0 + 28045 TIP3 1260 TIP3 H1 HT 0.417000 1.00800 0 + 28046 TIP3 1260 TIP3 H2 HT 0.417000 1.00800 0 + 28047 TIP3 1261 TIP3 OH2 OT -0.834000 15.9994 0 + 28048 TIP3 1261 TIP3 H1 HT 0.417000 1.00800 0 + 28049 TIP3 1261 TIP3 H2 HT 0.417000 1.00800 0 + 28050 TIP3 1262 TIP3 OH2 OT -0.834000 15.9994 0 + 28051 TIP3 1262 TIP3 H1 HT 0.417000 1.00800 0 + 28052 TIP3 1262 TIP3 H2 HT 0.417000 1.00800 0 + 28053 TIP3 1263 TIP3 OH2 OT -0.834000 15.9994 0 + 28054 TIP3 1263 TIP3 H1 HT 0.417000 1.00800 0 + 28055 TIP3 1263 TIP3 H2 HT 0.417000 1.00800 0 + 28056 TIP3 1264 TIP3 OH2 OT -0.834000 15.9994 0 + 28057 TIP3 1264 TIP3 H1 HT 0.417000 1.00800 0 + 28058 TIP3 1264 TIP3 H2 HT 0.417000 1.00800 0 + 28059 TIP3 1265 TIP3 OH2 OT -0.834000 15.9994 0 + 28060 TIP3 1265 TIP3 H1 HT 0.417000 1.00800 0 + 28061 TIP3 1265 TIP3 H2 HT 0.417000 1.00800 0 + 28062 TIP3 1266 TIP3 OH2 OT -0.834000 15.9994 0 + 28063 TIP3 1266 TIP3 H1 HT 0.417000 1.00800 0 + 28064 TIP3 1266 TIP3 H2 HT 0.417000 1.00800 0 + 28065 TIP3 1267 TIP3 OH2 OT -0.834000 15.9994 0 + 28066 TIP3 1267 TIP3 H1 HT 0.417000 1.00800 0 + 28067 TIP3 1267 TIP3 H2 HT 0.417000 1.00800 0 + 28068 TIP3 1268 TIP3 OH2 OT -0.834000 15.9994 0 + 28069 TIP3 1268 TIP3 H1 HT 0.417000 1.00800 0 + 28070 TIP3 1268 TIP3 H2 HT 0.417000 1.00800 0 + 28071 TIP3 1269 TIP3 OH2 OT -0.834000 15.9994 0 + 28072 TIP3 1269 TIP3 H1 HT 0.417000 1.00800 0 + 28073 TIP3 1269 TIP3 H2 HT 0.417000 1.00800 0 + 28074 TIP3 1270 TIP3 OH2 OT -0.834000 15.9994 0 + 28075 TIP3 1270 TIP3 H1 HT 0.417000 1.00800 0 + 28076 TIP3 1270 TIP3 H2 HT 0.417000 1.00800 0 + 28077 TIP3 1271 TIP3 OH2 OT -0.834000 15.9994 0 + 28078 TIP3 1271 TIP3 H1 HT 0.417000 1.00800 0 + 28079 TIP3 1271 TIP3 H2 HT 0.417000 1.00800 0 + 28080 TIP3 1272 TIP3 OH2 OT -0.834000 15.9994 0 + 28081 TIP3 1272 TIP3 H1 HT 0.417000 1.00800 0 + 28082 TIP3 1272 TIP3 H2 HT 0.417000 1.00800 0 + 28083 TIP3 1273 TIP3 OH2 OT -0.834000 15.9994 0 + 28084 TIP3 1273 TIP3 H1 HT 0.417000 1.00800 0 + 28085 TIP3 1273 TIP3 H2 HT 0.417000 1.00800 0 + 28086 TIP3 1274 TIP3 OH2 OT -0.834000 15.9994 0 + 28087 TIP3 1274 TIP3 H1 HT 0.417000 1.00800 0 + 28088 TIP3 1274 TIP3 H2 HT 0.417000 1.00800 0 + 28089 TIP3 1275 TIP3 OH2 OT -0.834000 15.9994 0 + 28090 TIP3 1275 TIP3 H1 HT 0.417000 1.00800 0 + 28091 TIP3 1275 TIP3 H2 HT 0.417000 1.00800 0 + 28092 TIP3 1276 TIP3 OH2 OT -0.834000 15.9994 0 + 28093 TIP3 1276 TIP3 H1 HT 0.417000 1.00800 0 + 28094 TIP3 1276 TIP3 H2 HT 0.417000 1.00800 0 + 28095 TIP3 1277 TIP3 OH2 OT -0.834000 15.9994 0 + 28096 TIP3 1277 TIP3 H1 HT 0.417000 1.00800 0 + 28097 TIP3 1277 TIP3 H2 HT 0.417000 1.00800 0 + 28098 TIP3 1278 TIP3 OH2 OT -0.834000 15.9994 0 + 28099 TIP3 1278 TIP3 H1 HT 0.417000 1.00800 0 + 28100 TIP3 1278 TIP3 H2 HT 0.417000 1.00800 0 + 28101 TIP3 1279 TIP3 OH2 OT -0.834000 15.9994 0 + 28102 TIP3 1279 TIP3 H1 HT 0.417000 1.00800 0 + 28103 TIP3 1279 TIP3 H2 HT 0.417000 1.00800 0 + 28104 TIP3 1280 TIP3 OH2 OT -0.834000 15.9994 0 + 28105 TIP3 1280 TIP3 H1 HT 0.417000 1.00800 0 + 28106 TIP3 1280 TIP3 H2 HT 0.417000 1.00800 0 + 28107 TIP3 1281 TIP3 OH2 OT -0.834000 15.9994 0 + 28108 TIP3 1281 TIP3 H1 HT 0.417000 1.00800 0 + 28109 TIP3 1281 TIP3 H2 HT 0.417000 1.00800 0 + 28110 TIP3 1282 TIP3 OH2 OT -0.834000 15.9994 0 + 28111 TIP3 1282 TIP3 H1 HT 0.417000 1.00800 0 + 28112 TIP3 1282 TIP3 H2 HT 0.417000 1.00800 0 + 28113 TIP3 1283 TIP3 OH2 OT -0.834000 15.9994 0 + 28114 TIP3 1283 TIP3 H1 HT 0.417000 1.00800 0 + 28115 TIP3 1283 TIP3 H2 HT 0.417000 1.00800 0 + 28116 TIP3 1284 TIP3 OH2 OT -0.834000 15.9994 0 + 28117 TIP3 1284 TIP3 H1 HT 0.417000 1.00800 0 + 28118 TIP3 1284 TIP3 H2 HT 0.417000 1.00800 0 + 28119 TIP3 1285 TIP3 OH2 OT -0.834000 15.9994 0 + 28120 TIP3 1285 TIP3 H1 HT 0.417000 1.00800 0 + 28121 TIP3 1285 TIP3 H2 HT 0.417000 1.00800 0 + 28122 TIP3 1286 TIP3 OH2 OT -0.834000 15.9994 0 + 28123 TIP3 1286 TIP3 H1 HT 0.417000 1.00800 0 + 28124 TIP3 1286 TIP3 H2 HT 0.417000 1.00800 0 + 28125 TIP3 1287 TIP3 OH2 OT -0.834000 15.9994 0 + 28126 TIP3 1287 TIP3 H1 HT 0.417000 1.00800 0 + 28127 TIP3 1287 TIP3 H2 HT 0.417000 1.00800 0 + 28128 TIP3 1288 TIP3 OH2 OT -0.834000 15.9994 0 + 28129 TIP3 1288 TIP3 H1 HT 0.417000 1.00800 0 + 28130 TIP3 1288 TIP3 H2 HT 0.417000 1.00800 0 + 28131 TIP3 1289 TIP3 OH2 OT -0.834000 15.9994 0 + 28132 TIP3 1289 TIP3 H1 HT 0.417000 1.00800 0 + 28133 TIP3 1289 TIP3 H2 HT 0.417000 1.00800 0 + 28134 TIP3 1290 TIP3 OH2 OT -0.834000 15.9994 0 + 28135 TIP3 1290 TIP3 H1 HT 0.417000 1.00800 0 + 28136 TIP3 1290 TIP3 H2 HT 0.417000 1.00800 0 + 28137 TIP3 1291 TIP3 OH2 OT -0.834000 15.9994 0 + 28138 TIP3 1291 TIP3 H1 HT 0.417000 1.00800 0 + 28139 TIP3 1291 TIP3 H2 HT 0.417000 1.00800 0 + 28140 TIP3 1292 TIP3 OH2 OT -0.834000 15.9994 0 + 28141 TIP3 1292 TIP3 H1 HT 0.417000 1.00800 0 + 28142 TIP3 1292 TIP3 H2 HT 0.417000 1.00800 0 + 28143 TIP3 1293 TIP3 OH2 OT -0.834000 15.9994 0 + 28144 TIP3 1293 TIP3 H1 HT 0.417000 1.00800 0 + 28145 TIP3 1293 TIP3 H2 HT 0.417000 1.00800 0 + 28146 TIP3 1294 TIP3 OH2 OT -0.834000 15.9994 0 + 28147 TIP3 1294 TIP3 H1 HT 0.417000 1.00800 0 + 28148 TIP3 1294 TIP3 H2 HT 0.417000 1.00800 0 + 28149 TIP3 1295 TIP3 OH2 OT -0.834000 15.9994 0 + 28150 TIP3 1295 TIP3 H1 HT 0.417000 1.00800 0 + 28151 TIP3 1295 TIP3 H2 HT 0.417000 1.00800 0 + 28152 TIP3 1296 TIP3 OH2 OT -0.834000 15.9994 0 + 28153 TIP3 1296 TIP3 H1 HT 0.417000 1.00800 0 + 28154 TIP3 1296 TIP3 H2 HT 0.417000 1.00800 0 + 28155 TIP3 1297 TIP3 OH2 OT -0.834000 15.9994 0 + 28156 TIP3 1297 TIP3 H1 HT 0.417000 1.00800 0 + 28157 TIP3 1297 TIP3 H2 HT 0.417000 1.00800 0 + 28158 TIP3 1298 TIP3 OH2 OT -0.834000 15.9994 0 + 28159 TIP3 1298 TIP3 H1 HT 0.417000 1.00800 0 + 28160 TIP3 1298 TIP3 H2 HT 0.417000 1.00800 0 + 28161 TIP3 1299 TIP3 OH2 OT -0.834000 15.9994 0 + 28162 TIP3 1299 TIP3 H1 HT 0.417000 1.00800 0 + 28163 TIP3 1299 TIP3 H2 HT 0.417000 1.00800 0 + 28164 TIP3 1300 TIP3 OH2 OT -0.834000 15.9994 0 + 28165 TIP3 1300 TIP3 H1 HT 0.417000 1.00800 0 + 28166 TIP3 1300 TIP3 H2 HT 0.417000 1.00800 0 + 28167 TIP3 1301 TIP3 OH2 OT -0.834000 15.9994 0 + 28168 TIP3 1301 TIP3 H1 HT 0.417000 1.00800 0 + 28169 TIP3 1301 TIP3 H2 HT 0.417000 1.00800 0 + 28170 TIP3 1302 TIP3 OH2 OT -0.834000 15.9994 0 + 28171 TIP3 1302 TIP3 H1 HT 0.417000 1.00800 0 + 28172 TIP3 1302 TIP3 H2 HT 0.417000 1.00800 0 + 28173 TIP3 1303 TIP3 OH2 OT -0.834000 15.9994 0 + 28174 TIP3 1303 TIP3 H1 HT 0.417000 1.00800 0 + 28175 TIP3 1303 TIP3 H2 HT 0.417000 1.00800 0 + 28176 TIP3 1304 TIP3 OH2 OT -0.834000 15.9994 0 + 28177 TIP3 1304 TIP3 H1 HT 0.417000 1.00800 0 + 28178 TIP3 1304 TIP3 H2 HT 0.417000 1.00800 0 + 28179 TIP3 1305 TIP3 OH2 OT -0.834000 15.9994 0 + 28180 TIP3 1305 TIP3 H1 HT 0.417000 1.00800 0 + 28181 TIP3 1305 TIP3 H2 HT 0.417000 1.00800 0 + 28182 TIP3 1306 TIP3 OH2 OT -0.834000 15.9994 0 + 28183 TIP3 1306 TIP3 H1 HT 0.417000 1.00800 0 + 28184 TIP3 1306 TIP3 H2 HT 0.417000 1.00800 0 + 28185 TIP3 1307 TIP3 OH2 OT -0.834000 15.9994 0 + 28186 TIP3 1307 TIP3 H1 HT 0.417000 1.00800 0 + 28187 TIP3 1307 TIP3 H2 HT 0.417000 1.00800 0 + 28188 TIP3 1308 TIP3 OH2 OT -0.834000 15.9994 0 + 28189 TIP3 1308 TIP3 H1 HT 0.417000 1.00800 0 + 28190 TIP3 1308 TIP3 H2 HT 0.417000 1.00800 0 + 28191 TIP3 1309 TIP3 OH2 OT -0.834000 15.9994 0 + 28192 TIP3 1309 TIP3 H1 HT 0.417000 1.00800 0 + 28193 TIP3 1309 TIP3 H2 HT 0.417000 1.00800 0 + 28194 TIP3 1310 TIP3 OH2 OT -0.834000 15.9994 0 + 28195 TIP3 1310 TIP3 H1 HT 0.417000 1.00800 0 + 28196 TIP3 1310 TIP3 H2 HT 0.417000 1.00800 0 + 28197 TIP3 1311 TIP3 OH2 OT -0.834000 15.9994 0 + 28198 TIP3 1311 TIP3 H1 HT 0.417000 1.00800 0 + 28199 TIP3 1311 TIP3 H2 HT 0.417000 1.00800 0 + 28200 TIP3 1312 TIP3 OH2 OT -0.834000 15.9994 0 + 28201 TIP3 1312 TIP3 H1 HT 0.417000 1.00800 0 + 28202 TIP3 1312 TIP3 H2 HT 0.417000 1.00800 0 + 28203 TIP3 1313 TIP3 OH2 OT -0.834000 15.9994 0 + 28204 TIP3 1313 TIP3 H1 HT 0.417000 1.00800 0 + 28205 TIP3 1313 TIP3 H2 HT 0.417000 1.00800 0 + 28206 TIP3 1314 TIP3 OH2 OT -0.834000 15.9994 0 + 28207 TIP3 1314 TIP3 H1 HT 0.417000 1.00800 0 + 28208 TIP3 1314 TIP3 H2 HT 0.417000 1.00800 0 + 28209 TIP3 1315 TIP3 OH2 OT -0.834000 15.9994 0 + 28210 TIP3 1315 TIP3 H1 HT 0.417000 1.00800 0 + 28211 TIP3 1315 TIP3 H2 HT 0.417000 1.00800 0 + 28212 TIP3 1316 TIP3 OH2 OT -0.834000 15.9994 0 + 28213 TIP3 1316 TIP3 H1 HT 0.417000 1.00800 0 + 28214 TIP3 1316 TIP3 H2 HT 0.417000 1.00800 0 + 28215 TIP3 1317 TIP3 OH2 OT -0.834000 15.9994 0 + 28216 TIP3 1317 TIP3 H1 HT 0.417000 1.00800 0 + 28217 TIP3 1317 TIP3 H2 HT 0.417000 1.00800 0 + 28218 TIP3 1318 TIP3 OH2 OT -0.834000 15.9994 0 + 28219 TIP3 1318 TIP3 H1 HT 0.417000 1.00800 0 + 28220 TIP3 1318 TIP3 H2 HT 0.417000 1.00800 0 + 28221 TIP3 1319 TIP3 OH2 OT -0.834000 15.9994 0 + 28222 TIP3 1319 TIP3 H1 HT 0.417000 1.00800 0 + 28223 TIP3 1319 TIP3 H2 HT 0.417000 1.00800 0 + 28224 TIP3 1320 TIP3 OH2 OT -0.834000 15.9994 0 + 28225 TIP3 1320 TIP3 H1 HT 0.417000 1.00800 0 + 28226 TIP3 1320 TIP3 H2 HT 0.417000 1.00800 0 + 28227 TIP3 1321 TIP3 OH2 OT -0.834000 15.9994 0 + 28228 TIP3 1321 TIP3 H1 HT 0.417000 1.00800 0 + 28229 TIP3 1321 TIP3 H2 HT 0.417000 1.00800 0 + 28230 TIP3 1322 TIP3 OH2 OT -0.834000 15.9994 0 + 28231 TIP3 1322 TIP3 H1 HT 0.417000 1.00800 0 + 28232 TIP3 1322 TIP3 H2 HT 0.417000 1.00800 0 + 28233 TIP3 1323 TIP3 OH2 OT -0.834000 15.9994 0 + 28234 TIP3 1323 TIP3 H1 HT 0.417000 1.00800 0 + 28235 TIP3 1323 TIP3 H2 HT 0.417000 1.00800 0 + 28236 TIP3 1324 TIP3 OH2 OT -0.834000 15.9994 0 + 28237 TIP3 1324 TIP3 H1 HT 0.417000 1.00800 0 + 28238 TIP3 1324 TIP3 H2 HT 0.417000 1.00800 0 + 28239 TIP3 1325 TIP3 OH2 OT -0.834000 15.9994 0 + 28240 TIP3 1325 TIP3 H1 HT 0.417000 1.00800 0 + 28241 TIP3 1325 TIP3 H2 HT 0.417000 1.00800 0 + 28242 TIP3 1326 TIP3 OH2 OT -0.834000 15.9994 0 + 28243 TIP3 1326 TIP3 H1 HT 0.417000 1.00800 0 + 28244 TIP3 1326 TIP3 H2 HT 0.417000 1.00800 0 + 28245 TIP3 1327 TIP3 OH2 OT -0.834000 15.9994 0 + 28246 TIP3 1327 TIP3 H1 HT 0.417000 1.00800 0 + 28247 TIP3 1327 TIP3 H2 HT 0.417000 1.00800 0 + 28248 TIP3 1328 TIP3 OH2 OT -0.834000 15.9994 0 + 28249 TIP3 1328 TIP3 H1 HT 0.417000 1.00800 0 + 28250 TIP3 1328 TIP3 H2 HT 0.417000 1.00800 0 + 28251 TIP3 1329 TIP3 OH2 OT -0.834000 15.9994 0 + 28252 TIP3 1329 TIP3 H1 HT 0.417000 1.00800 0 + 28253 TIP3 1329 TIP3 H2 HT 0.417000 1.00800 0 + 28254 TIP3 1330 TIP3 OH2 OT -0.834000 15.9994 0 + 28255 TIP3 1330 TIP3 H1 HT 0.417000 1.00800 0 + 28256 TIP3 1330 TIP3 H2 HT 0.417000 1.00800 0 + 28257 TIP3 1331 TIP3 OH2 OT -0.834000 15.9994 0 + 28258 TIP3 1331 TIP3 H1 HT 0.417000 1.00800 0 + 28259 TIP3 1331 TIP3 H2 HT 0.417000 1.00800 0 + 28260 TIP3 1332 TIP3 OH2 OT -0.834000 15.9994 0 + 28261 TIP3 1332 TIP3 H1 HT 0.417000 1.00800 0 + 28262 TIP3 1332 TIP3 H2 HT 0.417000 1.00800 0 + 28263 TIP3 1333 TIP3 OH2 OT -0.834000 15.9994 0 + 28264 TIP3 1333 TIP3 H1 HT 0.417000 1.00800 0 + 28265 TIP3 1333 TIP3 H2 HT 0.417000 1.00800 0 + 28266 TIP3 1334 TIP3 OH2 OT -0.834000 15.9994 0 + 28267 TIP3 1334 TIP3 H1 HT 0.417000 1.00800 0 + 28268 TIP3 1334 TIP3 H2 HT 0.417000 1.00800 0 + 28269 TIP3 1335 TIP3 OH2 OT -0.834000 15.9994 0 + 28270 TIP3 1335 TIP3 H1 HT 0.417000 1.00800 0 + 28271 TIP3 1335 TIP3 H2 HT 0.417000 1.00800 0 + 28272 TIP3 1336 TIP3 OH2 OT -0.834000 15.9994 0 + 28273 TIP3 1336 TIP3 H1 HT 0.417000 1.00800 0 + 28274 TIP3 1336 TIP3 H2 HT 0.417000 1.00800 0 + 28275 TIP3 1337 TIP3 OH2 OT -0.834000 15.9994 0 + 28276 TIP3 1337 TIP3 H1 HT 0.417000 1.00800 0 + 28277 TIP3 1337 TIP3 H2 HT 0.417000 1.00800 0 + 28278 TIP3 1338 TIP3 OH2 OT -0.834000 15.9994 0 + 28279 TIP3 1338 TIP3 H1 HT 0.417000 1.00800 0 + 28280 TIP3 1338 TIP3 H2 HT 0.417000 1.00800 0 + 28281 TIP3 1339 TIP3 OH2 OT -0.834000 15.9994 0 + 28282 TIP3 1339 TIP3 H1 HT 0.417000 1.00800 0 + 28283 TIP3 1339 TIP3 H2 HT 0.417000 1.00800 0 + 28284 TIP3 1340 TIP3 OH2 OT -0.834000 15.9994 0 + 28285 TIP3 1340 TIP3 H1 HT 0.417000 1.00800 0 + 28286 TIP3 1340 TIP3 H2 HT 0.417000 1.00800 0 + 28287 TIP3 1341 TIP3 OH2 OT -0.834000 15.9994 0 + 28288 TIP3 1341 TIP3 H1 HT 0.417000 1.00800 0 + 28289 TIP3 1341 TIP3 H2 HT 0.417000 1.00800 0 + 28290 TIP3 1342 TIP3 OH2 OT -0.834000 15.9994 0 + 28291 TIP3 1342 TIP3 H1 HT 0.417000 1.00800 0 + 28292 TIP3 1342 TIP3 H2 HT 0.417000 1.00800 0 + 28293 TIP3 1343 TIP3 OH2 OT -0.834000 15.9994 0 + 28294 TIP3 1343 TIP3 H1 HT 0.417000 1.00800 0 + 28295 TIP3 1343 TIP3 H2 HT 0.417000 1.00800 0 + 28296 TIP3 1344 TIP3 OH2 OT -0.834000 15.9994 0 + 28297 TIP3 1344 TIP3 H1 HT 0.417000 1.00800 0 + 28298 TIP3 1344 TIP3 H2 HT 0.417000 1.00800 0 + 28299 TIP3 1345 TIP3 OH2 OT -0.834000 15.9994 0 + 28300 TIP3 1345 TIP3 H1 HT 0.417000 1.00800 0 + 28301 TIP3 1345 TIP3 H2 HT 0.417000 1.00800 0 + 28302 TIP3 1346 TIP3 OH2 OT -0.834000 15.9994 0 + 28303 TIP3 1346 TIP3 H1 HT 0.417000 1.00800 0 + 28304 TIP3 1346 TIP3 H2 HT 0.417000 1.00800 0 + 28305 TIP3 1347 TIP3 OH2 OT -0.834000 15.9994 0 + 28306 TIP3 1347 TIP3 H1 HT 0.417000 1.00800 0 + 28307 TIP3 1347 TIP3 H2 HT 0.417000 1.00800 0 + 28308 TIP3 1348 TIP3 OH2 OT -0.834000 15.9994 0 + 28309 TIP3 1348 TIP3 H1 HT 0.417000 1.00800 0 + 28310 TIP3 1348 TIP3 H2 HT 0.417000 1.00800 0 + 28311 TIP3 1349 TIP3 OH2 OT -0.834000 15.9994 0 + 28312 TIP3 1349 TIP3 H1 HT 0.417000 1.00800 0 + 28313 TIP3 1349 TIP3 H2 HT 0.417000 1.00800 0 + 28314 TIP3 1350 TIP3 OH2 OT -0.834000 15.9994 0 + 28315 TIP3 1350 TIP3 H1 HT 0.417000 1.00800 0 + 28316 TIP3 1350 TIP3 H2 HT 0.417000 1.00800 0 + 28317 TIP3 1351 TIP3 OH2 OT -0.834000 15.9994 0 + 28318 TIP3 1351 TIP3 H1 HT 0.417000 1.00800 0 + 28319 TIP3 1351 TIP3 H2 HT 0.417000 1.00800 0 + 28320 TIP3 1352 TIP3 OH2 OT -0.834000 15.9994 0 + 28321 TIP3 1352 TIP3 H1 HT 0.417000 1.00800 0 + 28322 TIP3 1352 TIP3 H2 HT 0.417000 1.00800 0 + 28323 TIP3 1353 TIP3 OH2 OT -0.834000 15.9994 0 + 28324 TIP3 1353 TIP3 H1 HT 0.417000 1.00800 0 + 28325 TIP3 1353 TIP3 H2 HT 0.417000 1.00800 0 + 28326 TIP3 1354 TIP3 OH2 OT -0.834000 15.9994 0 + 28327 TIP3 1354 TIP3 H1 HT 0.417000 1.00800 0 + 28328 TIP3 1354 TIP3 H2 HT 0.417000 1.00800 0 + 28329 TIP3 1355 TIP3 OH2 OT -0.834000 15.9994 0 + 28330 TIP3 1355 TIP3 H1 HT 0.417000 1.00800 0 + 28331 TIP3 1355 TIP3 H2 HT 0.417000 1.00800 0 + 28332 TIP3 1356 TIP3 OH2 OT -0.834000 15.9994 0 + 28333 TIP3 1356 TIP3 H1 HT 0.417000 1.00800 0 + 28334 TIP3 1356 TIP3 H2 HT 0.417000 1.00800 0 + 28335 TIP3 1357 TIP3 OH2 OT -0.834000 15.9994 0 + 28336 TIP3 1357 TIP3 H1 HT 0.417000 1.00800 0 + 28337 TIP3 1357 TIP3 H2 HT 0.417000 1.00800 0 + 28338 TIP3 1358 TIP3 OH2 OT -0.834000 15.9994 0 + 28339 TIP3 1358 TIP3 H1 HT 0.417000 1.00800 0 + 28340 TIP3 1358 TIP3 H2 HT 0.417000 1.00800 0 + 28341 TIP3 1359 TIP3 OH2 OT -0.834000 15.9994 0 + 28342 TIP3 1359 TIP3 H1 HT 0.417000 1.00800 0 + 28343 TIP3 1359 TIP3 H2 HT 0.417000 1.00800 0 + 28344 TIP3 1360 TIP3 OH2 OT -0.834000 15.9994 0 + 28345 TIP3 1360 TIP3 H1 HT 0.417000 1.00800 0 + 28346 TIP3 1360 TIP3 H2 HT 0.417000 1.00800 0 + 28347 TIP3 1361 TIP3 OH2 OT -0.834000 15.9994 0 + 28348 TIP3 1361 TIP3 H1 HT 0.417000 1.00800 0 + 28349 TIP3 1361 TIP3 H2 HT 0.417000 1.00800 0 + 28350 TIP3 1362 TIP3 OH2 OT -0.834000 15.9994 0 + 28351 TIP3 1362 TIP3 H1 HT 0.417000 1.00800 0 + 28352 TIP3 1362 TIP3 H2 HT 0.417000 1.00800 0 + 28353 TIP3 1363 TIP3 OH2 OT -0.834000 15.9994 0 + 28354 TIP3 1363 TIP3 H1 HT 0.417000 1.00800 0 + 28355 TIP3 1363 TIP3 H2 HT 0.417000 1.00800 0 + 28356 TIP3 1364 TIP3 OH2 OT -0.834000 15.9994 0 + 28357 TIP3 1364 TIP3 H1 HT 0.417000 1.00800 0 + 28358 TIP3 1364 TIP3 H2 HT 0.417000 1.00800 0 + 28359 TIP3 1365 TIP3 OH2 OT -0.834000 15.9994 0 + 28360 TIP3 1365 TIP3 H1 HT 0.417000 1.00800 0 + 28361 TIP3 1365 TIP3 H2 HT 0.417000 1.00800 0 + 28362 TIP3 1366 TIP3 OH2 OT -0.834000 15.9994 0 + 28363 TIP3 1366 TIP3 H1 HT 0.417000 1.00800 0 + 28364 TIP3 1366 TIP3 H2 HT 0.417000 1.00800 0 + 28365 TIP3 1367 TIP3 OH2 OT -0.834000 15.9994 0 + 28366 TIP3 1367 TIP3 H1 HT 0.417000 1.00800 0 + 28367 TIP3 1367 TIP3 H2 HT 0.417000 1.00800 0 + 28368 TIP3 1368 TIP3 OH2 OT -0.834000 15.9994 0 + 28369 TIP3 1368 TIP3 H1 HT 0.417000 1.00800 0 + 28370 TIP3 1368 TIP3 H2 HT 0.417000 1.00800 0 + 28371 TIP3 1369 TIP3 OH2 OT -0.834000 15.9994 0 + 28372 TIP3 1369 TIP3 H1 HT 0.417000 1.00800 0 + 28373 TIP3 1369 TIP3 H2 HT 0.417000 1.00800 0 + 28374 TIP3 1370 TIP3 OH2 OT -0.834000 15.9994 0 + 28375 TIP3 1370 TIP3 H1 HT 0.417000 1.00800 0 + 28376 TIP3 1370 TIP3 H2 HT 0.417000 1.00800 0 + 28377 TIP3 1371 TIP3 OH2 OT -0.834000 15.9994 0 + 28378 TIP3 1371 TIP3 H1 HT 0.417000 1.00800 0 + 28379 TIP3 1371 TIP3 H2 HT 0.417000 1.00800 0 + 28380 TIP3 1372 TIP3 OH2 OT -0.834000 15.9994 0 + 28381 TIP3 1372 TIP3 H1 HT 0.417000 1.00800 0 + 28382 TIP3 1372 TIP3 H2 HT 0.417000 1.00800 0 + 28383 TIP3 1373 TIP3 OH2 OT -0.834000 15.9994 0 + 28384 TIP3 1373 TIP3 H1 HT 0.417000 1.00800 0 + 28385 TIP3 1373 TIP3 H2 HT 0.417000 1.00800 0 + 28386 TIP3 1374 TIP3 OH2 OT -0.834000 15.9994 0 + 28387 TIP3 1374 TIP3 H1 HT 0.417000 1.00800 0 + 28388 TIP3 1374 TIP3 H2 HT 0.417000 1.00800 0 + 28389 TIP3 1375 TIP3 OH2 OT -0.834000 15.9994 0 + 28390 TIP3 1375 TIP3 H1 HT 0.417000 1.00800 0 + 28391 TIP3 1375 TIP3 H2 HT 0.417000 1.00800 0 + 28392 TIP3 1376 TIP3 OH2 OT -0.834000 15.9994 0 + 28393 TIP3 1376 TIP3 H1 HT 0.417000 1.00800 0 + 28394 TIP3 1376 TIP3 H2 HT 0.417000 1.00800 0 + 28395 TIP3 1377 TIP3 OH2 OT -0.834000 15.9994 0 + 28396 TIP3 1377 TIP3 H1 HT 0.417000 1.00800 0 + 28397 TIP3 1377 TIP3 H2 HT 0.417000 1.00800 0 + 28398 TIP3 1378 TIP3 OH2 OT -0.834000 15.9994 0 + 28399 TIP3 1378 TIP3 H1 HT 0.417000 1.00800 0 + 28400 TIP3 1378 TIP3 H2 HT 0.417000 1.00800 0 + 28401 TIP3 1379 TIP3 OH2 OT -0.834000 15.9994 0 + 28402 TIP3 1379 TIP3 H1 HT 0.417000 1.00800 0 + 28403 TIP3 1379 TIP3 H2 HT 0.417000 1.00800 0 + 28404 TIP3 1380 TIP3 OH2 OT -0.834000 15.9994 0 + 28405 TIP3 1380 TIP3 H1 HT 0.417000 1.00800 0 + 28406 TIP3 1380 TIP3 H2 HT 0.417000 1.00800 0 + 28407 TIP3 1381 TIP3 OH2 OT -0.834000 15.9994 0 + 28408 TIP3 1381 TIP3 H1 HT 0.417000 1.00800 0 + 28409 TIP3 1381 TIP3 H2 HT 0.417000 1.00800 0 + 28410 TIP3 1382 TIP3 OH2 OT -0.834000 15.9994 0 + 28411 TIP3 1382 TIP3 H1 HT 0.417000 1.00800 0 + 28412 TIP3 1382 TIP3 H2 HT 0.417000 1.00800 0 + 28413 TIP3 1383 TIP3 OH2 OT -0.834000 15.9994 0 + 28414 TIP3 1383 TIP3 H1 HT 0.417000 1.00800 0 + 28415 TIP3 1383 TIP3 H2 HT 0.417000 1.00800 0 + 28416 TIP3 1384 TIP3 OH2 OT -0.834000 15.9994 0 + 28417 TIP3 1384 TIP3 H1 HT 0.417000 1.00800 0 + 28418 TIP3 1384 TIP3 H2 HT 0.417000 1.00800 0 + 28419 TIP3 1385 TIP3 OH2 OT -0.834000 15.9994 0 + 28420 TIP3 1385 TIP3 H1 HT 0.417000 1.00800 0 + 28421 TIP3 1385 TIP3 H2 HT 0.417000 1.00800 0 + 28422 TIP3 1386 TIP3 OH2 OT -0.834000 15.9994 0 + 28423 TIP3 1386 TIP3 H1 HT 0.417000 1.00800 0 + 28424 TIP3 1386 TIP3 H2 HT 0.417000 1.00800 0 + 28425 TIP3 1387 TIP3 OH2 OT -0.834000 15.9994 0 + 28426 TIP3 1387 TIP3 H1 HT 0.417000 1.00800 0 + 28427 TIP3 1387 TIP3 H2 HT 0.417000 1.00800 0 + 28428 TIP3 1388 TIP3 OH2 OT -0.834000 15.9994 0 + 28429 TIP3 1388 TIP3 H1 HT 0.417000 1.00800 0 + 28430 TIP3 1388 TIP3 H2 HT 0.417000 1.00800 0 + 28431 TIP3 1389 TIP3 OH2 OT -0.834000 15.9994 0 + 28432 TIP3 1389 TIP3 H1 HT 0.417000 1.00800 0 + 28433 TIP3 1389 TIP3 H2 HT 0.417000 1.00800 0 + 28434 TIP3 1390 TIP3 OH2 OT -0.834000 15.9994 0 + 28435 TIP3 1390 TIP3 H1 HT 0.417000 1.00800 0 + 28436 TIP3 1390 TIP3 H2 HT 0.417000 1.00800 0 + 28437 TIP3 1391 TIP3 OH2 OT -0.834000 15.9994 0 + 28438 TIP3 1391 TIP3 H1 HT 0.417000 1.00800 0 + 28439 TIP3 1391 TIP3 H2 HT 0.417000 1.00800 0 + 28440 TIP3 1392 TIP3 OH2 OT -0.834000 15.9994 0 + 28441 TIP3 1392 TIP3 H1 HT 0.417000 1.00800 0 + 28442 TIP3 1392 TIP3 H2 HT 0.417000 1.00800 0 + 28443 TIP3 1393 TIP3 OH2 OT -0.834000 15.9994 0 + 28444 TIP3 1393 TIP3 H1 HT 0.417000 1.00800 0 + 28445 TIP3 1393 TIP3 H2 HT 0.417000 1.00800 0 + 28446 TIP3 1394 TIP3 OH2 OT -0.834000 15.9994 0 + 28447 TIP3 1394 TIP3 H1 HT 0.417000 1.00800 0 + 28448 TIP3 1394 TIP3 H2 HT 0.417000 1.00800 0 + 28449 TIP3 1395 TIP3 OH2 OT -0.834000 15.9994 0 + 28450 TIP3 1395 TIP3 H1 HT 0.417000 1.00800 0 + 28451 TIP3 1395 TIP3 H2 HT 0.417000 1.00800 0 + 28452 TIP3 1396 TIP3 OH2 OT -0.834000 15.9994 0 + 28453 TIP3 1396 TIP3 H1 HT 0.417000 1.00800 0 + 28454 TIP3 1396 TIP3 H2 HT 0.417000 1.00800 0 + 28455 TIP3 1397 TIP3 OH2 OT -0.834000 15.9994 0 + 28456 TIP3 1397 TIP3 H1 HT 0.417000 1.00800 0 + 28457 TIP3 1397 TIP3 H2 HT 0.417000 1.00800 0 + 28458 TIP3 1398 TIP3 OH2 OT -0.834000 15.9994 0 + 28459 TIP3 1398 TIP3 H1 HT 0.417000 1.00800 0 + 28460 TIP3 1398 TIP3 H2 HT 0.417000 1.00800 0 + 28461 TIP3 1399 TIP3 OH2 OT -0.834000 15.9994 0 + 28462 TIP3 1399 TIP3 H1 HT 0.417000 1.00800 0 + 28463 TIP3 1399 TIP3 H2 HT 0.417000 1.00800 0 + 28464 TIP3 1400 TIP3 OH2 OT -0.834000 15.9994 0 + 28465 TIP3 1400 TIP3 H1 HT 0.417000 1.00800 0 + 28466 TIP3 1400 TIP3 H2 HT 0.417000 1.00800 0 + 28467 TIP3 1401 TIP3 OH2 OT -0.834000 15.9994 0 + 28468 TIP3 1401 TIP3 H1 HT 0.417000 1.00800 0 + 28469 TIP3 1401 TIP3 H2 HT 0.417000 1.00800 0 + 28470 TIP3 1402 TIP3 OH2 OT -0.834000 15.9994 0 + 28471 TIP3 1402 TIP3 H1 HT 0.417000 1.00800 0 + 28472 TIP3 1402 TIP3 H2 HT 0.417000 1.00800 0 + 28473 TIP3 1403 TIP3 OH2 OT -0.834000 15.9994 0 + 28474 TIP3 1403 TIP3 H1 HT 0.417000 1.00800 0 + 28475 TIP3 1403 TIP3 H2 HT 0.417000 1.00800 0 + 28476 TIP3 1404 TIP3 OH2 OT -0.834000 15.9994 0 + 28477 TIP3 1404 TIP3 H1 HT 0.417000 1.00800 0 + 28478 TIP3 1404 TIP3 H2 HT 0.417000 1.00800 0 + 28479 TIP3 1405 TIP3 OH2 OT -0.834000 15.9994 0 + 28480 TIP3 1405 TIP3 H1 HT 0.417000 1.00800 0 + 28481 TIP3 1405 TIP3 H2 HT 0.417000 1.00800 0 + 28482 TIP3 1406 TIP3 OH2 OT -0.834000 15.9994 0 + 28483 TIP3 1406 TIP3 H1 HT 0.417000 1.00800 0 + 28484 TIP3 1406 TIP3 H2 HT 0.417000 1.00800 0 + 28485 TIP3 1407 TIP3 OH2 OT -0.834000 15.9994 0 + 28486 TIP3 1407 TIP3 H1 HT 0.417000 1.00800 0 + 28487 TIP3 1407 TIP3 H2 HT 0.417000 1.00800 0 + 28488 TIP3 1408 TIP3 OH2 OT -0.834000 15.9994 0 + 28489 TIP3 1408 TIP3 H1 HT 0.417000 1.00800 0 + 28490 TIP3 1408 TIP3 H2 HT 0.417000 1.00800 0 + 28491 TIP3 1409 TIP3 OH2 OT -0.834000 15.9994 0 + 28492 TIP3 1409 TIP3 H1 HT 0.417000 1.00800 0 + 28493 TIP3 1409 TIP3 H2 HT 0.417000 1.00800 0 + 28494 TIP3 1410 TIP3 OH2 OT -0.834000 15.9994 0 + 28495 TIP3 1410 TIP3 H1 HT 0.417000 1.00800 0 + 28496 TIP3 1410 TIP3 H2 HT 0.417000 1.00800 0 + 28497 TIP3 1411 TIP3 OH2 OT -0.834000 15.9994 0 + 28498 TIP3 1411 TIP3 H1 HT 0.417000 1.00800 0 + 28499 TIP3 1411 TIP3 H2 HT 0.417000 1.00800 0 + 28500 TIP3 1412 TIP3 OH2 OT -0.834000 15.9994 0 + 28501 TIP3 1412 TIP3 H1 HT 0.417000 1.00800 0 + 28502 TIP3 1412 TIP3 H2 HT 0.417000 1.00800 0 + 28503 TIP3 1413 TIP3 OH2 OT -0.834000 15.9994 0 + 28504 TIP3 1413 TIP3 H1 HT 0.417000 1.00800 0 + 28505 TIP3 1413 TIP3 H2 HT 0.417000 1.00800 0 + 28506 TIP3 1414 TIP3 OH2 OT -0.834000 15.9994 0 + 28507 TIP3 1414 TIP3 H1 HT 0.417000 1.00800 0 + 28508 TIP3 1414 TIP3 H2 HT 0.417000 1.00800 0 + 28509 TIP3 1415 TIP3 OH2 OT -0.834000 15.9994 0 + 28510 TIP3 1415 TIP3 H1 HT 0.417000 1.00800 0 + 28511 TIP3 1415 TIP3 H2 HT 0.417000 1.00800 0 + 28512 TIP3 1416 TIP3 OH2 OT -0.834000 15.9994 0 + 28513 TIP3 1416 TIP3 H1 HT 0.417000 1.00800 0 + 28514 TIP3 1416 TIP3 H2 HT 0.417000 1.00800 0 + 28515 TIP3 1417 TIP3 OH2 OT -0.834000 15.9994 0 + 28516 TIP3 1417 TIP3 H1 HT 0.417000 1.00800 0 + 28517 TIP3 1417 TIP3 H2 HT 0.417000 1.00800 0 + 28518 TIP3 1418 TIP3 OH2 OT -0.834000 15.9994 0 + 28519 TIP3 1418 TIP3 H1 HT 0.417000 1.00800 0 + 28520 TIP3 1418 TIP3 H2 HT 0.417000 1.00800 0 + 28521 TIP3 1419 TIP3 OH2 OT -0.834000 15.9994 0 + 28522 TIP3 1419 TIP3 H1 HT 0.417000 1.00800 0 + 28523 TIP3 1419 TIP3 H2 HT 0.417000 1.00800 0 + 28524 TIP3 1420 TIP3 OH2 OT -0.834000 15.9994 0 + 28525 TIP3 1420 TIP3 H1 HT 0.417000 1.00800 0 + 28526 TIP3 1420 TIP3 H2 HT 0.417000 1.00800 0 + 28527 TIP3 1421 TIP3 OH2 OT -0.834000 15.9994 0 + 28528 TIP3 1421 TIP3 H1 HT 0.417000 1.00800 0 + 28529 TIP3 1421 TIP3 H2 HT 0.417000 1.00800 0 + 28530 TIP3 1422 TIP3 OH2 OT -0.834000 15.9994 0 + 28531 TIP3 1422 TIP3 H1 HT 0.417000 1.00800 0 + 28532 TIP3 1422 TIP3 H2 HT 0.417000 1.00800 0 + 28533 TIP3 1423 TIP3 OH2 OT -0.834000 15.9994 0 + 28534 TIP3 1423 TIP3 H1 HT 0.417000 1.00800 0 + 28535 TIP3 1423 TIP3 H2 HT 0.417000 1.00800 0 + 28536 TIP3 1424 TIP3 OH2 OT -0.834000 15.9994 0 + 28537 TIP3 1424 TIP3 H1 HT 0.417000 1.00800 0 + 28538 TIP3 1424 TIP3 H2 HT 0.417000 1.00800 0 + 28539 TIP3 1425 TIP3 OH2 OT -0.834000 15.9994 0 + 28540 TIP3 1425 TIP3 H1 HT 0.417000 1.00800 0 + 28541 TIP3 1425 TIP3 H2 HT 0.417000 1.00800 0 + 28542 TIP3 1426 TIP3 OH2 OT -0.834000 15.9994 0 + 28543 TIP3 1426 TIP3 H1 HT 0.417000 1.00800 0 + 28544 TIP3 1426 TIP3 H2 HT 0.417000 1.00800 0 + 28545 TIP3 1427 TIP3 OH2 OT -0.834000 15.9994 0 + 28546 TIP3 1427 TIP3 H1 HT 0.417000 1.00800 0 + 28547 TIP3 1427 TIP3 H2 HT 0.417000 1.00800 0 + 28548 TIP3 1428 TIP3 OH2 OT -0.834000 15.9994 0 + 28549 TIP3 1428 TIP3 H1 HT 0.417000 1.00800 0 + 28550 TIP3 1428 TIP3 H2 HT 0.417000 1.00800 0 + 28551 TIP3 1429 TIP3 OH2 OT -0.834000 15.9994 0 + 28552 TIP3 1429 TIP3 H1 HT 0.417000 1.00800 0 + 28553 TIP3 1429 TIP3 H2 HT 0.417000 1.00800 0 + 28554 TIP3 1430 TIP3 OH2 OT -0.834000 15.9994 0 + 28555 TIP3 1430 TIP3 H1 HT 0.417000 1.00800 0 + 28556 TIP3 1430 TIP3 H2 HT 0.417000 1.00800 0 + 28557 TIP3 1431 TIP3 OH2 OT -0.834000 15.9994 0 + 28558 TIP3 1431 TIP3 H1 HT 0.417000 1.00800 0 + 28559 TIP3 1431 TIP3 H2 HT 0.417000 1.00800 0 + 28560 TIP3 1432 TIP3 OH2 OT -0.834000 15.9994 0 + 28561 TIP3 1432 TIP3 H1 HT 0.417000 1.00800 0 + 28562 TIP3 1432 TIP3 H2 HT 0.417000 1.00800 0 + 28563 TIP3 1433 TIP3 OH2 OT -0.834000 15.9994 0 + 28564 TIP3 1433 TIP3 H1 HT 0.417000 1.00800 0 + 28565 TIP3 1433 TIP3 H2 HT 0.417000 1.00800 0 + 28566 TIP3 1434 TIP3 OH2 OT -0.834000 15.9994 0 + 28567 TIP3 1434 TIP3 H1 HT 0.417000 1.00800 0 + 28568 TIP3 1434 TIP3 H2 HT 0.417000 1.00800 0 + 28569 TIP3 1435 TIP3 OH2 OT -0.834000 15.9994 0 + 28570 TIP3 1435 TIP3 H1 HT 0.417000 1.00800 0 + 28571 TIP3 1435 TIP3 H2 HT 0.417000 1.00800 0 + 28572 TIP3 1436 TIP3 OH2 OT -0.834000 15.9994 0 + 28573 TIP3 1436 TIP3 H1 HT 0.417000 1.00800 0 + 28574 TIP3 1436 TIP3 H2 HT 0.417000 1.00800 0 + 28575 TIP3 1437 TIP3 OH2 OT -0.834000 15.9994 0 + 28576 TIP3 1437 TIP3 H1 HT 0.417000 1.00800 0 + 28577 TIP3 1437 TIP3 H2 HT 0.417000 1.00800 0 + 28578 TIP3 1438 TIP3 OH2 OT -0.834000 15.9994 0 + 28579 TIP3 1438 TIP3 H1 HT 0.417000 1.00800 0 + 28580 TIP3 1438 TIP3 H2 HT 0.417000 1.00800 0 + 28581 TIP3 1439 TIP3 OH2 OT -0.834000 15.9994 0 + 28582 TIP3 1439 TIP3 H1 HT 0.417000 1.00800 0 + 28583 TIP3 1439 TIP3 H2 HT 0.417000 1.00800 0 + 28584 TIP3 1440 TIP3 OH2 OT -0.834000 15.9994 0 + 28585 TIP3 1440 TIP3 H1 HT 0.417000 1.00800 0 + 28586 TIP3 1440 TIP3 H2 HT 0.417000 1.00800 0 + 28587 TIP3 1441 TIP3 OH2 OT -0.834000 15.9994 0 + 28588 TIP3 1441 TIP3 H1 HT 0.417000 1.00800 0 + 28589 TIP3 1441 TIP3 H2 HT 0.417000 1.00800 0 + 28590 TIP3 1442 TIP3 OH2 OT -0.834000 15.9994 0 + 28591 TIP3 1442 TIP3 H1 HT 0.417000 1.00800 0 + 28592 TIP3 1442 TIP3 H2 HT 0.417000 1.00800 0 + 28593 TIP3 1443 TIP3 OH2 OT -0.834000 15.9994 0 + 28594 TIP3 1443 TIP3 H1 HT 0.417000 1.00800 0 + 28595 TIP3 1443 TIP3 H2 HT 0.417000 1.00800 0 + 28596 TIP3 1444 TIP3 OH2 OT -0.834000 15.9994 0 + 28597 TIP3 1444 TIP3 H1 HT 0.417000 1.00800 0 + 28598 TIP3 1444 TIP3 H2 HT 0.417000 1.00800 0 + 28599 TIP3 1445 TIP3 OH2 OT -0.834000 15.9994 0 + 28600 TIP3 1445 TIP3 H1 HT 0.417000 1.00800 0 + 28601 TIP3 1445 TIP3 H2 HT 0.417000 1.00800 0 + 28602 TIP3 1446 TIP3 OH2 OT -0.834000 15.9994 0 + 28603 TIP3 1446 TIP3 H1 HT 0.417000 1.00800 0 + 28604 TIP3 1446 TIP3 H2 HT 0.417000 1.00800 0 + 28605 TIP3 1447 TIP3 OH2 OT -0.834000 15.9994 0 + 28606 TIP3 1447 TIP3 H1 HT 0.417000 1.00800 0 + 28607 TIP3 1447 TIP3 H2 HT 0.417000 1.00800 0 + 28608 TIP3 1448 TIP3 OH2 OT -0.834000 15.9994 0 + 28609 TIP3 1448 TIP3 H1 HT 0.417000 1.00800 0 + 28610 TIP3 1448 TIP3 H2 HT 0.417000 1.00800 0 + 28611 TIP3 1449 TIP3 OH2 OT -0.834000 15.9994 0 + 28612 TIP3 1449 TIP3 H1 HT 0.417000 1.00800 0 + 28613 TIP3 1449 TIP3 H2 HT 0.417000 1.00800 0 + 28614 TIP3 1450 TIP3 OH2 OT -0.834000 15.9994 0 + 28615 TIP3 1450 TIP3 H1 HT 0.417000 1.00800 0 + 28616 TIP3 1450 TIP3 H2 HT 0.417000 1.00800 0 + 28617 TIP3 1451 TIP3 OH2 OT -0.834000 15.9994 0 + 28618 TIP3 1451 TIP3 H1 HT 0.417000 1.00800 0 + 28619 TIP3 1451 TIP3 H2 HT 0.417000 1.00800 0 + 28620 TIP3 1452 TIP3 OH2 OT -0.834000 15.9994 0 + 28621 TIP3 1452 TIP3 H1 HT 0.417000 1.00800 0 + 28622 TIP3 1452 TIP3 H2 HT 0.417000 1.00800 0 + 28623 TIP3 1453 TIP3 OH2 OT -0.834000 15.9994 0 + 28624 TIP3 1453 TIP3 H1 HT 0.417000 1.00800 0 + 28625 TIP3 1453 TIP3 H2 HT 0.417000 1.00800 0 + 28626 TIP3 1454 TIP3 OH2 OT -0.834000 15.9994 0 + 28627 TIP3 1454 TIP3 H1 HT 0.417000 1.00800 0 + 28628 TIP3 1454 TIP3 H2 HT 0.417000 1.00800 0 + 28629 TIP3 1455 TIP3 OH2 OT -0.834000 15.9994 0 + 28630 TIP3 1455 TIP3 H1 HT 0.417000 1.00800 0 + 28631 TIP3 1455 TIP3 H2 HT 0.417000 1.00800 0 + 28632 TIP3 1456 TIP3 OH2 OT -0.834000 15.9994 0 + 28633 TIP3 1456 TIP3 H1 HT 0.417000 1.00800 0 + 28634 TIP3 1456 TIP3 H2 HT 0.417000 1.00800 0 + 28635 TIP3 1457 TIP3 OH2 OT -0.834000 15.9994 0 + 28636 TIP3 1457 TIP3 H1 HT 0.417000 1.00800 0 + 28637 TIP3 1457 TIP3 H2 HT 0.417000 1.00800 0 + 28638 TIP3 1458 TIP3 OH2 OT -0.834000 15.9994 0 + 28639 TIP3 1458 TIP3 H1 HT 0.417000 1.00800 0 + 28640 TIP3 1458 TIP3 H2 HT 0.417000 1.00800 0 + 28641 TIP3 1459 TIP3 OH2 OT -0.834000 15.9994 0 + 28642 TIP3 1459 TIP3 H1 HT 0.417000 1.00800 0 + 28643 TIP3 1459 TIP3 H2 HT 0.417000 1.00800 0 + 28644 TIP3 1460 TIP3 OH2 OT -0.834000 15.9994 0 + 28645 TIP3 1460 TIP3 H1 HT 0.417000 1.00800 0 + 28646 TIP3 1460 TIP3 H2 HT 0.417000 1.00800 0 + 28647 TIP3 1461 TIP3 OH2 OT -0.834000 15.9994 0 + 28648 TIP3 1461 TIP3 H1 HT 0.417000 1.00800 0 + 28649 TIP3 1461 TIP3 H2 HT 0.417000 1.00800 0 + 28650 TIP3 1462 TIP3 OH2 OT -0.834000 15.9994 0 + 28651 TIP3 1462 TIP3 H1 HT 0.417000 1.00800 0 + 28652 TIP3 1462 TIP3 H2 HT 0.417000 1.00800 0 + 28653 TIP3 1463 TIP3 OH2 OT -0.834000 15.9994 0 + 28654 TIP3 1463 TIP3 H1 HT 0.417000 1.00800 0 + 28655 TIP3 1463 TIP3 H2 HT 0.417000 1.00800 0 + 28656 TIP3 1464 TIP3 OH2 OT -0.834000 15.9994 0 + 28657 TIP3 1464 TIP3 H1 HT 0.417000 1.00800 0 + 28658 TIP3 1464 TIP3 H2 HT 0.417000 1.00800 0 + 28659 TIP3 1465 TIP3 OH2 OT -0.834000 15.9994 0 + 28660 TIP3 1465 TIP3 H1 HT 0.417000 1.00800 0 + 28661 TIP3 1465 TIP3 H2 HT 0.417000 1.00800 0 + 28662 TIP3 1466 TIP3 OH2 OT -0.834000 15.9994 0 + 28663 TIP3 1466 TIP3 H1 HT 0.417000 1.00800 0 + 28664 TIP3 1466 TIP3 H2 HT 0.417000 1.00800 0 + 28665 TIP3 1467 TIP3 OH2 OT -0.834000 15.9994 0 + 28666 TIP3 1467 TIP3 H1 HT 0.417000 1.00800 0 + 28667 TIP3 1467 TIP3 H2 HT 0.417000 1.00800 0 + 28668 TIP3 1468 TIP3 OH2 OT -0.834000 15.9994 0 + 28669 TIP3 1468 TIP3 H1 HT 0.417000 1.00800 0 + 28670 TIP3 1468 TIP3 H2 HT 0.417000 1.00800 0 + 28671 TIP3 1469 TIP3 OH2 OT -0.834000 15.9994 0 + 28672 TIP3 1469 TIP3 H1 HT 0.417000 1.00800 0 + 28673 TIP3 1469 TIP3 H2 HT 0.417000 1.00800 0 + 28674 TIP3 1470 TIP3 OH2 OT -0.834000 15.9994 0 + 28675 TIP3 1470 TIP3 H1 HT 0.417000 1.00800 0 + 28676 TIP3 1470 TIP3 H2 HT 0.417000 1.00800 0 + 28677 TIP3 1471 TIP3 OH2 OT -0.834000 15.9994 0 + 28678 TIP3 1471 TIP3 H1 HT 0.417000 1.00800 0 + 28679 TIP3 1471 TIP3 H2 HT 0.417000 1.00800 0 + 28680 TIP3 1472 TIP3 OH2 OT -0.834000 15.9994 0 + 28681 TIP3 1472 TIP3 H1 HT 0.417000 1.00800 0 + 28682 TIP3 1472 TIP3 H2 HT 0.417000 1.00800 0 + 28683 TIP3 1473 TIP3 OH2 OT -0.834000 15.9994 0 + 28684 TIP3 1473 TIP3 H1 HT 0.417000 1.00800 0 + 28685 TIP3 1473 TIP3 H2 HT 0.417000 1.00800 0 + 28686 TIP3 1474 TIP3 OH2 OT -0.834000 15.9994 0 + 28687 TIP3 1474 TIP3 H1 HT 0.417000 1.00800 0 + 28688 TIP3 1474 TIP3 H2 HT 0.417000 1.00800 0 + 28689 TIP3 1475 TIP3 OH2 OT -0.834000 15.9994 0 + 28690 TIP3 1475 TIP3 H1 HT 0.417000 1.00800 0 + 28691 TIP3 1475 TIP3 H2 HT 0.417000 1.00800 0 + 28692 TIP3 1476 TIP3 OH2 OT -0.834000 15.9994 0 + 28693 TIP3 1476 TIP3 H1 HT 0.417000 1.00800 0 + 28694 TIP3 1476 TIP3 H2 HT 0.417000 1.00800 0 + 28695 TIP3 1477 TIP3 OH2 OT -0.834000 15.9994 0 + 28696 TIP3 1477 TIP3 H1 HT 0.417000 1.00800 0 + 28697 TIP3 1477 TIP3 H2 HT 0.417000 1.00800 0 + 28698 TIP3 1478 TIP3 OH2 OT -0.834000 15.9994 0 + 28699 TIP3 1478 TIP3 H1 HT 0.417000 1.00800 0 + 28700 TIP3 1478 TIP3 H2 HT 0.417000 1.00800 0 + 28701 TIP3 1479 TIP3 OH2 OT -0.834000 15.9994 0 + 28702 TIP3 1479 TIP3 H1 HT 0.417000 1.00800 0 + 28703 TIP3 1479 TIP3 H2 HT 0.417000 1.00800 0 + 28704 TIP3 1480 TIP3 OH2 OT -0.834000 15.9994 0 + 28705 TIP3 1480 TIP3 H1 HT 0.417000 1.00800 0 + 28706 TIP3 1480 TIP3 H2 HT 0.417000 1.00800 0 + 28707 TIP3 1481 TIP3 OH2 OT -0.834000 15.9994 0 + 28708 TIP3 1481 TIP3 H1 HT 0.417000 1.00800 0 + 28709 TIP3 1481 TIP3 H2 HT 0.417000 1.00800 0 + 28710 TIP3 1482 TIP3 OH2 OT -0.834000 15.9994 0 + 28711 TIP3 1482 TIP3 H1 HT 0.417000 1.00800 0 + 28712 TIP3 1482 TIP3 H2 HT 0.417000 1.00800 0 + 28713 TIP3 1483 TIP3 OH2 OT -0.834000 15.9994 0 + 28714 TIP3 1483 TIP3 H1 HT 0.417000 1.00800 0 + 28715 TIP3 1483 TIP3 H2 HT 0.417000 1.00800 0 + 28716 TIP3 1484 TIP3 OH2 OT -0.834000 15.9994 0 + 28717 TIP3 1484 TIP3 H1 HT 0.417000 1.00800 0 + 28718 TIP3 1484 TIP3 H2 HT 0.417000 1.00800 0 + 28719 TIP3 1485 TIP3 OH2 OT -0.834000 15.9994 0 + 28720 TIP3 1485 TIP3 H1 HT 0.417000 1.00800 0 + 28721 TIP3 1485 TIP3 H2 HT 0.417000 1.00800 0 + 28722 TIP3 1486 TIP3 OH2 OT -0.834000 15.9994 0 + 28723 TIP3 1486 TIP3 H1 HT 0.417000 1.00800 0 + 28724 TIP3 1486 TIP3 H2 HT 0.417000 1.00800 0 + 28725 TIP3 1487 TIP3 OH2 OT -0.834000 15.9994 0 + 28726 TIP3 1487 TIP3 H1 HT 0.417000 1.00800 0 + 28727 TIP3 1487 TIP3 H2 HT 0.417000 1.00800 0 + 28728 TIP3 1488 TIP3 OH2 OT -0.834000 15.9994 0 + 28729 TIP3 1488 TIP3 H1 HT 0.417000 1.00800 0 + 28730 TIP3 1488 TIP3 H2 HT 0.417000 1.00800 0 + 28731 TIP3 1489 TIP3 OH2 OT -0.834000 15.9994 0 + 28732 TIP3 1489 TIP3 H1 HT 0.417000 1.00800 0 + 28733 TIP3 1489 TIP3 H2 HT 0.417000 1.00800 0 + 28734 TIP3 1490 TIP3 OH2 OT -0.834000 15.9994 0 + 28735 TIP3 1490 TIP3 H1 HT 0.417000 1.00800 0 + 28736 TIP3 1490 TIP3 H2 HT 0.417000 1.00800 0 + 28737 TIP3 1491 TIP3 OH2 OT -0.834000 15.9994 0 + 28738 TIP3 1491 TIP3 H1 HT 0.417000 1.00800 0 + 28739 TIP3 1491 TIP3 H2 HT 0.417000 1.00800 0 + 28740 TIP3 1492 TIP3 OH2 OT -0.834000 15.9994 0 + 28741 TIP3 1492 TIP3 H1 HT 0.417000 1.00800 0 + 28742 TIP3 1492 TIP3 H2 HT 0.417000 1.00800 0 + 28743 TIP3 1493 TIP3 OH2 OT -0.834000 15.9994 0 + 28744 TIP3 1493 TIP3 H1 HT 0.417000 1.00800 0 + 28745 TIP3 1493 TIP3 H2 HT 0.417000 1.00800 0 + 28746 TIP3 1494 TIP3 OH2 OT -0.834000 15.9994 0 + 28747 TIP3 1494 TIP3 H1 HT 0.417000 1.00800 0 + 28748 TIP3 1494 TIP3 H2 HT 0.417000 1.00800 0 + 28749 TIP3 1495 TIP3 OH2 OT -0.834000 15.9994 0 + 28750 TIP3 1495 TIP3 H1 HT 0.417000 1.00800 0 + 28751 TIP3 1495 TIP3 H2 HT 0.417000 1.00800 0 + 28752 TIP3 1496 TIP3 OH2 OT -0.834000 15.9994 0 + 28753 TIP3 1496 TIP3 H1 HT 0.417000 1.00800 0 + 28754 TIP3 1496 TIP3 H2 HT 0.417000 1.00800 0 + 28755 TIP3 1497 TIP3 OH2 OT -0.834000 15.9994 0 + 28756 TIP3 1497 TIP3 H1 HT 0.417000 1.00800 0 + 28757 TIP3 1497 TIP3 H2 HT 0.417000 1.00800 0 + 28758 TIP3 1498 TIP3 OH2 OT -0.834000 15.9994 0 + 28759 TIP3 1498 TIP3 H1 HT 0.417000 1.00800 0 + 28760 TIP3 1498 TIP3 H2 HT 0.417000 1.00800 0 + 28761 TIP3 1499 TIP3 OH2 OT -0.834000 15.9994 0 + 28762 TIP3 1499 TIP3 H1 HT 0.417000 1.00800 0 + 28763 TIP3 1499 TIP3 H2 HT 0.417000 1.00800 0 + 28764 TIP3 1500 TIP3 OH2 OT -0.834000 15.9994 0 + 28765 TIP3 1500 TIP3 H1 HT 0.417000 1.00800 0 + 28766 TIP3 1500 TIP3 H2 HT 0.417000 1.00800 0 + 28767 TIP3 1501 TIP3 OH2 OT -0.834000 15.9994 0 + 28768 TIP3 1501 TIP3 H1 HT 0.417000 1.00800 0 + 28769 TIP3 1501 TIP3 H2 HT 0.417000 1.00800 0 + 28770 TIP3 1502 TIP3 OH2 OT -0.834000 15.9994 0 + 28771 TIP3 1502 TIP3 H1 HT 0.417000 1.00800 0 + 28772 TIP3 1502 TIP3 H2 HT 0.417000 1.00800 0 + 28773 TIP3 1503 TIP3 OH2 OT -0.834000 15.9994 0 + 28774 TIP3 1503 TIP3 H1 HT 0.417000 1.00800 0 + 28775 TIP3 1503 TIP3 H2 HT 0.417000 1.00800 0 + 28776 TIP3 1504 TIP3 OH2 OT -0.834000 15.9994 0 + 28777 TIP3 1504 TIP3 H1 HT 0.417000 1.00800 0 + 28778 TIP3 1504 TIP3 H2 HT 0.417000 1.00800 0 + 28779 TIP3 1505 TIP3 OH2 OT -0.834000 15.9994 0 + 28780 TIP3 1505 TIP3 H1 HT 0.417000 1.00800 0 + 28781 TIP3 1505 TIP3 H2 HT 0.417000 1.00800 0 + 28782 TIP3 1506 TIP3 OH2 OT -0.834000 15.9994 0 + 28783 TIP3 1506 TIP3 H1 HT 0.417000 1.00800 0 + 28784 TIP3 1506 TIP3 H2 HT 0.417000 1.00800 0 + 28785 TIP3 1507 TIP3 OH2 OT -0.834000 15.9994 0 + 28786 TIP3 1507 TIP3 H1 HT 0.417000 1.00800 0 + 28787 TIP3 1507 TIP3 H2 HT 0.417000 1.00800 0 + 28788 TIP3 1508 TIP3 OH2 OT -0.834000 15.9994 0 + 28789 TIP3 1508 TIP3 H1 HT 0.417000 1.00800 0 + 28790 TIP3 1508 TIP3 H2 HT 0.417000 1.00800 0 + 28791 TIP3 1509 TIP3 OH2 OT -0.834000 15.9994 0 + 28792 TIP3 1509 TIP3 H1 HT 0.417000 1.00800 0 + 28793 TIP3 1509 TIP3 H2 HT 0.417000 1.00800 0 + 28794 TIP3 1510 TIP3 OH2 OT -0.834000 15.9994 0 + 28795 TIP3 1510 TIP3 H1 HT 0.417000 1.00800 0 + 28796 TIP3 1510 TIP3 H2 HT 0.417000 1.00800 0 + 28797 TIP3 1511 TIP3 OH2 OT -0.834000 15.9994 0 + 28798 TIP3 1511 TIP3 H1 HT 0.417000 1.00800 0 + 28799 TIP3 1511 TIP3 H2 HT 0.417000 1.00800 0 + 28800 TIP3 1512 TIP3 OH2 OT -0.834000 15.9994 0 + 28801 TIP3 1512 TIP3 H1 HT 0.417000 1.00800 0 + 28802 TIP3 1512 TIP3 H2 HT 0.417000 1.00800 0 + 28803 TIP3 1513 TIP3 OH2 OT -0.834000 15.9994 0 + 28804 TIP3 1513 TIP3 H1 HT 0.417000 1.00800 0 + 28805 TIP3 1513 TIP3 H2 HT 0.417000 1.00800 0 + 28806 TIP3 1514 TIP3 OH2 OT -0.834000 15.9994 0 + 28807 TIP3 1514 TIP3 H1 HT 0.417000 1.00800 0 + 28808 TIP3 1514 TIP3 H2 HT 0.417000 1.00800 0 + 28809 TIP3 1515 TIP3 OH2 OT -0.834000 15.9994 0 + 28810 TIP3 1515 TIP3 H1 HT 0.417000 1.00800 0 + 28811 TIP3 1515 TIP3 H2 HT 0.417000 1.00800 0 + 28812 TIP3 1516 TIP3 OH2 OT -0.834000 15.9994 0 + 28813 TIP3 1516 TIP3 H1 HT 0.417000 1.00800 0 + 28814 TIP3 1516 TIP3 H2 HT 0.417000 1.00800 0 + 28815 TIP3 1517 TIP3 OH2 OT -0.834000 15.9994 0 + 28816 TIP3 1517 TIP3 H1 HT 0.417000 1.00800 0 + 28817 TIP3 1517 TIP3 H2 HT 0.417000 1.00800 0 + 28818 TIP3 1518 TIP3 OH2 OT -0.834000 15.9994 0 + 28819 TIP3 1518 TIP3 H1 HT 0.417000 1.00800 0 + 28820 TIP3 1518 TIP3 H2 HT 0.417000 1.00800 0 + 28821 TIP3 1519 TIP3 OH2 OT -0.834000 15.9994 0 + 28822 TIP3 1519 TIP3 H1 HT 0.417000 1.00800 0 + 28823 TIP3 1519 TIP3 H2 HT 0.417000 1.00800 0 + 28824 TIP3 1520 TIP3 OH2 OT -0.834000 15.9994 0 + 28825 TIP3 1520 TIP3 H1 HT 0.417000 1.00800 0 + 28826 TIP3 1520 TIP3 H2 HT 0.417000 1.00800 0 + 28827 TIP3 1521 TIP3 OH2 OT -0.834000 15.9994 0 + 28828 TIP3 1521 TIP3 H1 HT 0.417000 1.00800 0 + 28829 TIP3 1521 TIP3 H2 HT 0.417000 1.00800 0 + 28830 TIP3 1522 TIP3 OH2 OT -0.834000 15.9994 0 + 28831 TIP3 1522 TIP3 H1 HT 0.417000 1.00800 0 + 28832 TIP3 1522 TIP3 H2 HT 0.417000 1.00800 0 + 28833 TIP3 1523 TIP3 OH2 OT -0.834000 15.9994 0 + 28834 TIP3 1523 TIP3 H1 HT 0.417000 1.00800 0 + 28835 TIP3 1523 TIP3 H2 HT 0.417000 1.00800 0 + 28836 TIP3 1524 TIP3 OH2 OT -0.834000 15.9994 0 + 28837 TIP3 1524 TIP3 H1 HT 0.417000 1.00800 0 + 28838 TIP3 1524 TIP3 H2 HT 0.417000 1.00800 0 + 28839 TIP3 1525 TIP3 OH2 OT -0.834000 15.9994 0 + 28840 TIP3 1525 TIP3 H1 HT 0.417000 1.00800 0 + 28841 TIP3 1525 TIP3 H2 HT 0.417000 1.00800 0 + 28842 TIP3 1526 TIP3 OH2 OT -0.834000 15.9994 0 + 28843 TIP3 1526 TIP3 H1 HT 0.417000 1.00800 0 + 28844 TIP3 1526 TIP3 H2 HT 0.417000 1.00800 0 + 28845 TIP3 1527 TIP3 OH2 OT -0.834000 15.9994 0 + 28846 TIP3 1527 TIP3 H1 HT 0.417000 1.00800 0 + 28847 TIP3 1527 TIP3 H2 HT 0.417000 1.00800 0 + 28848 TIP3 1528 TIP3 OH2 OT -0.834000 15.9994 0 + 28849 TIP3 1528 TIP3 H1 HT 0.417000 1.00800 0 + 28850 TIP3 1528 TIP3 H2 HT 0.417000 1.00800 0 + 28851 TIP3 1529 TIP3 OH2 OT -0.834000 15.9994 0 + 28852 TIP3 1529 TIP3 H1 HT 0.417000 1.00800 0 + 28853 TIP3 1529 TIP3 H2 HT 0.417000 1.00800 0 + 28854 TIP3 1530 TIP3 OH2 OT -0.834000 15.9994 0 + 28855 TIP3 1530 TIP3 H1 HT 0.417000 1.00800 0 + 28856 TIP3 1530 TIP3 H2 HT 0.417000 1.00800 0 + 28857 TIP3 1531 TIP3 OH2 OT -0.834000 15.9994 0 + 28858 TIP3 1531 TIP3 H1 HT 0.417000 1.00800 0 + 28859 TIP3 1531 TIP3 H2 HT 0.417000 1.00800 0 + 28860 TIP3 1532 TIP3 OH2 OT -0.834000 15.9994 0 + 28861 TIP3 1532 TIP3 H1 HT 0.417000 1.00800 0 + 28862 TIP3 1532 TIP3 H2 HT 0.417000 1.00800 0 + 28863 TIP3 1533 TIP3 OH2 OT -0.834000 15.9994 0 + 28864 TIP3 1533 TIP3 H1 HT 0.417000 1.00800 0 + 28865 TIP3 1533 TIP3 H2 HT 0.417000 1.00800 0 + 28866 TIP3 1534 TIP3 OH2 OT -0.834000 15.9994 0 + 28867 TIP3 1534 TIP3 H1 HT 0.417000 1.00800 0 + 28868 TIP3 1534 TIP3 H2 HT 0.417000 1.00800 0 + 28869 TIP3 1535 TIP3 OH2 OT -0.834000 15.9994 0 + 28870 TIP3 1535 TIP3 H1 HT 0.417000 1.00800 0 + 28871 TIP3 1535 TIP3 H2 HT 0.417000 1.00800 0 + 28872 TIP3 1536 TIP3 OH2 OT -0.834000 15.9994 0 + 28873 TIP3 1536 TIP3 H1 HT 0.417000 1.00800 0 + 28874 TIP3 1536 TIP3 H2 HT 0.417000 1.00800 0 + 28875 TIP3 1537 TIP3 OH2 OT -0.834000 15.9994 0 + 28876 TIP3 1537 TIP3 H1 HT 0.417000 1.00800 0 + 28877 TIP3 1537 TIP3 H2 HT 0.417000 1.00800 0 + 28878 TIP3 1538 TIP3 OH2 OT -0.834000 15.9994 0 + 28879 TIP3 1538 TIP3 H1 HT 0.417000 1.00800 0 + 28880 TIP3 1538 TIP3 H2 HT 0.417000 1.00800 0 + 28881 TIP3 1539 TIP3 OH2 OT -0.834000 15.9994 0 + 28882 TIP3 1539 TIP3 H1 HT 0.417000 1.00800 0 + 28883 TIP3 1539 TIP3 H2 HT 0.417000 1.00800 0 + 28884 TIP3 1540 TIP3 OH2 OT -0.834000 15.9994 0 + 28885 TIP3 1540 TIP3 H1 HT 0.417000 1.00800 0 + 28886 TIP3 1540 TIP3 H2 HT 0.417000 1.00800 0 + 28887 TIP3 1541 TIP3 OH2 OT -0.834000 15.9994 0 + 28888 TIP3 1541 TIP3 H1 HT 0.417000 1.00800 0 + 28889 TIP3 1541 TIP3 H2 HT 0.417000 1.00800 0 + 28890 TIP3 1542 TIP3 OH2 OT -0.834000 15.9994 0 + 28891 TIP3 1542 TIP3 H1 HT 0.417000 1.00800 0 + 28892 TIP3 1542 TIP3 H2 HT 0.417000 1.00800 0 + 28893 TIP3 1543 TIP3 OH2 OT -0.834000 15.9994 0 + 28894 TIP3 1543 TIP3 H1 HT 0.417000 1.00800 0 + 28895 TIP3 1543 TIP3 H2 HT 0.417000 1.00800 0 + 28896 TIP3 1544 TIP3 OH2 OT -0.834000 15.9994 0 + 28897 TIP3 1544 TIP3 H1 HT 0.417000 1.00800 0 + 28898 TIP3 1544 TIP3 H2 HT 0.417000 1.00800 0 + 28899 TIP3 1545 TIP3 OH2 OT -0.834000 15.9994 0 + 28900 TIP3 1545 TIP3 H1 HT 0.417000 1.00800 0 + 28901 TIP3 1545 TIP3 H2 HT 0.417000 1.00800 0 + 28902 TIP3 1546 TIP3 OH2 OT -0.834000 15.9994 0 + 28903 TIP3 1546 TIP3 H1 HT 0.417000 1.00800 0 + 28904 TIP3 1546 TIP3 H2 HT 0.417000 1.00800 0 + 28905 TIP3 1547 TIP3 OH2 OT -0.834000 15.9994 0 + 28906 TIP3 1547 TIP3 H1 HT 0.417000 1.00800 0 + 28907 TIP3 1547 TIP3 H2 HT 0.417000 1.00800 0 + 28908 TIP3 1548 TIP3 OH2 OT -0.834000 15.9994 0 + 28909 TIP3 1548 TIP3 H1 HT 0.417000 1.00800 0 + 28910 TIP3 1548 TIP3 H2 HT 0.417000 1.00800 0 + 28911 TIP3 1549 TIP3 OH2 OT -0.834000 15.9994 0 + 28912 TIP3 1549 TIP3 H1 HT 0.417000 1.00800 0 + 28913 TIP3 1549 TIP3 H2 HT 0.417000 1.00800 0 + 28914 TIP3 1550 TIP3 OH2 OT -0.834000 15.9994 0 + 28915 TIP3 1550 TIP3 H1 HT 0.417000 1.00800 0 + 28916 TIP3 1550 TIP3 H2 HT 0.417000 1.00800 0 + 28917 TIP3 1551 TIP3 OH2 OT -0.834000 15.9994 0 + 28918 TIP3 1551 TIP3 H1 HT 0.417000 1.00800 0 + 28919 TIP3 1551 TIP3 H2 HT 0.417000 1.00800 0 + 28920 TIP3 1552 TIP3 OH2 OT -0.834000 15.9994 0 + 28921 TIP3 1552 TIP3 H1 HT 0.417000 1.00800 0 + 28922 TIP3 1552 TIP3 H2 HT 0.417000 1.00800 0 + 28923 TIP3 1553 TIP3 OH2 OT -0.834000 15.9994 0 + 28924 TIP3 1553 TIP3 H1 HT 0.417000 1.00800 0 + 28925 TIP3 1553 TIP3 H2 HT 0.417000 1.00800 0 + 28926 TIP3 1554 TIP3 OH2 OT -0.834000 15.9994 0 + 28927 TIP3 1554 TIP3 H1 HT 0.417000 1.00800 0 + 28928 TIP3 1554 TIP3 H2 HT 0.417000 1.00800 0 + 28929 TIP3 1555 TIP3 OH2 OT -0.834000 15.9994 0 + 28930 TIP3 1555 TIP3 H1 HT 0.417000 1.00800 0 + 28931 TIP3 1555 TIP3 H2 HT 0.417000 1.00800 0 + 28932 TIP3 1556 TIP3 OH2 OT -0.834000 15.9994 0 + 28933 TIP3 1556 TIP3 H1 HT 0.417000 1.00800 0 + 28934 TIP3 1556 TIP3 H2 HT 0.417000 1.00800 0 + 28935 TIP3 1557 TIP3 OH2 OT -0.834000 15.9994 0 + 28936 TIP3 1557 TIP3 H1 HT 0.417000 1.00800 0 + 28937 TIP3 1557 TIP3 H2 HT 0.417000 1.00800 0 + 28938 TIP3 1558 TIP3 OH2 OT -0.834000 15.9994 0 + 28939 TIP3 1558 TIP3 H1 HT 0.417000 1.00800 0 + 28940 TIP3 1558 TIP3 H2 HT 0.417000 1.00800 0 + 28941 TIP3 1559 TIP3 OH2 OT -0.834000 15.9994 0 + 28942 TIP3 1559 TIP3 H1 HT 0.417000 1.00800 0 + 28943 TIP3 1559 TIP3 H2 HT 0.417000 1.00800 0 + 28944 TIP3 1560 TIP3 OH2 OT -0.834000 15.9994 0 + 28945 TIP3 1560 TIP3 H1 HT 0.417000 1.00800 0 + 28946 TIP3 1560 TIP3 H2 HT 0.417000 1.00800 0 + 28947 TIP3 1561 TIP3 OH2 OT -0.834000 15.9994 0 + 28948 TIP3 1561 TIP3 H1 HT 0.417000 1.00800 0 + 28949 TIP3 1561 TIP3 H2 HT 0.417000 1.00800 0 + 28950 TIP3 1562 TIP3 OH2 OT -0.834000 15.9994 0 + 28951 TIP3 1562 TIP3 H1 HT 0.417000 1.00800 0 + 28952 TIP3 1562 TIP3 H2 HT 0.417000 1.00800 0 + 28953 TIP3 1563 TIP3 OH2 OT -0.834000 15.9994 0 + 28954 TIP3 1563 TIP3 H1 HT 0.417000 1.00800 0 + 28955 TIP3 1563 TIP3 H2 HT 0.417000 1.00800 0 + 28956 TIP3 1564 TIP3 OH2 OT -0.834000 15.9994 0 + 28957 TIP3 1564 TIP3 H1 HT 0.417000 1.00800 0 + 28958 TIP3 1564 TIP3 H2 HT 0.417000 1.00800 0 + 28959 TIP3 1565 TIP3 OH2 OT -0.834000 15.9994 0 + 28960 TIP3 1565 TIP3 H1 HT 0.417000 1.00800 0 + 28961 TIP3 1565 TIP3 H2 HT 0.417000 1.00800 0 + 28962 TIP3 1566 TIP3 OH2 OT -0.834000 15.9994 0 + 28963 TIP3 1566 TIP3 H1 HT 0.417000 1.00800 0 + 28964 TIP3 1566 TIP3 H2 HT 0.417000 1.00800 0 + 28965 TIP3 1567 TIP3 OH2 OT -0.834000 15.9994 0 + 28966 TIP3 1567 TIP3 H1 HT 0.417000 1.00800 0 + 28967 TIP3 1567 TIP3 H2 HT 0.417000 1.00800 0 + 28968 TIP3 1568 TIP3 OH2 OT -0.834000 15.9994 0 + 28969 TIP3 1568 TIP3 H1 HT 0.417000 1.00800 0 + 28970 TIP3 1568 TIP3 H2 HT 0.417000 1.00800 0 + 28971 TIP3 1569 TIP3 OH2 OT -0.834000 15.9994 0 + 28972 TIP3 1569 TIP3 H1 HT 0.417000 1.00800 0 + 28973 TIP3 1569 TIP3 H2 HT 0.417000 1.00800 0 + 28974 TIP3 1570 TIP3 OH2 OT -0.834000 15.9994 0 + 28975 TIP3 1570 TIP3 H1 HT 0.417000 1.00800 0 + 28976 TIP3 1570 TIP3 H2 HT 0.417000 1.00800 0 + 28977 TIP3 1571 TIP3 OH2 OT -0.834000 15.9994 0 + 28978 TIP3 1571 TIP3 H1 HT 0.417000 1.00800 0 + 28979 TIP3 1571 TIP3 H2 HT 0.417000 1.00800 0 + 28980 TIP3 1572 TIP3 OH2 OT -0.834000 15.9994 0 + 28981 TIP3 1572 TIP3 H1 HT 0.417000 1.00800 0 + 28982 TIP3 1572 TIP3 H2 HT 0.417000 1.00800 0 + 28983 TIP3 1573 TIP3 OH2 OT -0.834000 15.9994 0 + 28984 TIP3 1573 TIP3 H1 HT 0.417000 1.00800 0 + 28985 TIP3 1573 TIP3 H2 HT 0.417000 1.00800 0 + 28986 TIP3 1574 TIP3 OH2 OT -0.834000 15.9994 0 + 28987 TIP3 1574 TIP3 H1 HT 0.417000 1.00800 0 + 28988 TIP3 1574 TIP3 H2 HT 0.417000 1.00800 0 + 28989 TIP3 1575 TIP3 OH2 OT -0.834000 15.9994 0 + 28990 TIP3 1575 TIP3 H1 HT 0.417000 1.00800 0 + 28991 TIP3 1575 TIP3 H2 HT 0.417000 1.00800 0 + 28992 TIP3 1576 TIP3 OH2 OT -0.834000 15.9994 0 + 28993 TIP3 1576 TIP3 H1 HT 0.417000 1.00800 0 + 28994 TIP3 1576 TIP3 H2 HT 0.417000 1.00800 0 + 28995 TIP3 1577 TIP3 OH2 OT -0.834000 15.9994 0 + 28996 TIP3 1577 TIP3 H1 HT 0.417000 1.00800 0 + 28997 TIP3 1577 TIP3 H2 HT 0.417000 1.00800 0 + 28998 TIP3 1578 TIP3 OH2 OT -0.834000 15.9994 0 + 28999 TIP3 1578 TIP3 H1 HT 0.417000 1.00800 0 + 29000 TIP3 1578 TIP3 H2 HT 0.417000 1.00800 0 + 29001 TIP3 1579 TIP3 OH2 OT -0.834000 15.9994 0 + 29002 TIP3 1579 TIP3 H1 HT 0.417000 1.00800 0 + 29003 TIP3 1579 TIP3 H2 HT 0.417000 1.00800 0 + 29004 TIP3 1580 TIP3 OH2 OT -0.834000 15.9994 0 + 29005 TIP3 1580 TIP3 H1 HT 0.417000 1.00800 0 + 29006 TIP3 1580 TIP3 H2 HT 0.417000 1.00800 0 + 29007 TIP3 1581 TIP3 OH2 OT -0.834000 15.9994 0 + 29008 TIP3 1581 TIP3 H1 HT 0.417000 1.00800 0 + 29009 TIP3 1581 TIP3 H2 HT 0.417000 1.00800 0 + 29010 TIP3 1582 TIP3 OH2 OT -0.834000 15.9994 0 + 29011 TIP3 1582 TIP3 H1 HT 0.417000 1.00800 0 + 29012 TIP3 1582 TIP3 H2 HT 0.417000 1.00800 0 + 29013 TIP3 1583 TIP3 OH2 OT -0.834000 15.9994 0 + 29014 TIP3 1583 TIP3 H1 HT 0.417000 1.00800 0 + 29015 TIP3 1583 TIP3 H2 HT 0.417000 1.00800 0 + 29016 TIP3 1584 TIP3 OH2 OT -0.834000 15.9994 0 + 29017 TIP3 1584 TIP3 H1 HT 0.417000 1.00800 0 + 29018 TIP3 1584 TIP3 H2 HT 0.417000 1.00800 0 + 29019 TIP3 1585 TIP3 OH2 OT -0.834000 15.9994 0 + 29020 TIP3 1585 TIP3 H1 HT 0.417000 1.00800 0 + 29021 TIP3 1585 TIP3 H2 HT 0.417000 1.00800 0 + 29022 TIP3 1586 TIP3 OH2 OT -0.834000 15.9994 0 + 29023 TIP3 1586 TIP3 H1 HT 0.417000 1.00800 0 + 29024 TIP3 1586 TIP3 H2 HT 0.417000 1.00800 0 + 29025 TIP3 1587 TIP3 OH2 OT -0.834000 15.9994 0 + 29026 TIP3 1587 TIP3 H1 HT 0.417000 1.00800 0 + 29027 TIP3 1587 TIP3 H2 HT 0.417000 1.00800 0 + 29028 TIP3 1588 TIP3 OH2 OT -0.834000 15.9994 0 + 29029 TIP3 1588 TIP3 H1 HT 0.417000 1.00800 0 + 29030 TIP3 1588 TIP3 H2 HT 0.417000 1.00800 0 + 29031 TIP3 1589 TIP3 OH2 OT -0.834000 15.9994 0 + 29032 TIP3 1589 TIP3 H1 HT 0.417000 1.00800 0 + 29033 TIP3 1589 TIP3 H2 HT 0.417000 1.00800 0 + 29034 TIP3 1590 TIP3 OH2 OT -0.834000 15.9994 0 + 29035 TIP3 1590 TIP3 H1 HT 0.417000 1.00800 0 + 29036 TIP3 1590 TIP3 H2 HT 0.417000 1.00800 0 + 29037 TIP3 1591 TIP3 OH2 OT -0.834000 15.9994 0 + 29038 TIP3 1591 TIP3 H1 HT 0.417000 1.00800 0 + 29039 TIP3 1591 TIP3 H2 HT 0.417000 1.00800 0 + 29040 TIP3 1592 TIP3 OH2 OT -0.834000 15.9994 0 + 29041 TIP3 1592 TIP3 H1 HT 0.417000 1.00800 0 + 29042 TIP3 1592 TIP3 H2 HT 0.417000 1.00800 0 + 29043 TIP3 1593 TIP3 OH2 OT -0.834000 15.9994 0 + 29044 TIP3 1593 TIP3 H1 HT 0.417000 1.00800 0 + 29045 TIP3 1593 TIP3 H2 HT 0.417000 1.00800 0 + 29046 TIP3 1594 TIP3 OH2 OT -0.834000 15.9994 0 + 29047 TIP3 1594 TIP3 H1 HT 0.417000 1.00800 0 + 29048 TIP3 1594 TIP3 H2 HT 0.417000 1.00800 0 + 29049 TIP3 1595 TIP3 OH2 OT -0.834000 15.9994 0 + 29050 TIP3 1595 TIP3 H1 HT 0.417000 1.00800 0 + 29051 TIP3 1595 TIP3 H2 HT 0.417000 1.00800 0 + 29052 TIP3 1596 TIP3 OH2 OT -0.834000 15.9994 0 + 29053 TIP3 1596 TIP3 H1 HT 0.417000 1.00800 0 + 29054 TIP3 1596 TIP3 H2 HT 0.417000 1.00800 0 + 29055 TIP3 1597 TIP3 OH2 OT -0.834000 15.9994 0 + 29056 TIP3 1597 TIP3 H1 HT 0.417000 1.00800 0 + 29057 TIP3 1597 TIP3 H2 HT 0.417000 1.00800 0 + 29058 TIP3 1598 TIP3 OH2 OT -0.834000 15.9994 0 + 29059 TIP3 1598 TIP3 H1 HT 0.417000 1.00800 0 + 29060 TIP3 1598 TIP3 H2 HT 0.417000 1.00800 0 + 29061 TIP3 1599 TIP3 OH2 OT -0.834000 15.9994 0 + 29062 TIP3 1599 TIP3 H1 HT 0.417000 1.00800 0 + 29063 TIP3 1599 TIP3 H2 HT 0.417000 1.00800 0 + 29064 TIP3 1600 TIP3 OH2 OT -0.834000 15.9994 0 + 29065 TIP3 1600 TIP3 H1 HT 0.417000 1.00800 0 + 29066 TIP3 1600 TIP3 H2 HT 0.417000 1.00800 0 + 29067 TIP3 1601 TIP3 OH2 OT -0.834000 15.9994 0 + 29068 TIP3 1601 TIP3 H1 HT 0.417000 1.00800 0 + 29069 TIP3 1601 TIP3 H2 HT 0.417000 1.00800 0 + 29070 TIP3 1602 TIP3 OH2 OT -0.834000 15.9994 0 + 29071 TIP3 1602 TIP3 H1 HT 0.417000 1.00800 0 + 29072 TIP3 1602 TIP3 H2 HT 0.417000 1.00800 0 + 29073 TIP3 1603 TIP3 OH2 OT -0.834000 15.9994 0 + 29074 TIP3 1603 TIP3 H1 HT 0.417000 1.00800 0 + 29075 TIP3 1603 TIP3 H2 HT 0.417000 1.00800 0 + 29076 TIP3 1604 TIP3 OH2 OT -0.834000 15.9994 0 + 29077 TIP3 1604 TIP3 H1 HT 0.417000 1.00800 0 + 29078 TIP3 1604 TIP3 H2 HT 0.417000 1.00800 0 + 29079 TIP3 1605 TIP3 OH2 OT -0.834000 15.9994 0 + 29080 TIP3 1605 TIP3 H1 HT 0.417000 1.00800 0 + 29081 TIP3 1605 TIP3 H2 HT 0.417000 1.00800 0 + 29082 TIP3 1606 TIP3 OH2 OT -0.834000 15.9994 0 + 29083 TIP3 1606 TIP3 H1 HT 0.417000 1.00800 0 + 29084 TIP3 1606 TIP3 H2 HT 0.417000 1.00800 0 + 29085 TIP3 1607 TIP3 OH2 OT -0.834000 15.9994 0 + 29086 TIP3 1607 TIP3 H1 HT 0.417000 1.00800 0 + 29087 TIP3 1607 TIP3 H2 HT 0.417000 1.00800 0 + 29088 TIP3 1608 TIP3 OH2 OT -0.834000 15.9994 0 + 29089 TIP3 1608 TIP3 H1 HT 0.417000 1.00800 0 + 29090 TIP3 1608 TIP3 H2 HT 0.417000 1.00800 0 + 29091 TIP3 1609 TIP3 OH2 OT -0.834000 15.9994 0 + 29092 TIP3 1609 TIP3 H1 HT 0.417000 1.00800 0 + 29093 TIP3 1609 TIP3 H2 HT 0.417000 1.00800 0 + 29094 TIP3 1610 TIP3 OH2 OT -0.834000 15.9994 0 + 29095 TIP3 1610 TIP3 H1 HT 0.417000 1.00800 0 + 29096 TIP3 1610 TIP3 H2 HT 0.417000 1.00800 0 + 29097 TIP3 1611 TIP3 OH2 OT -0.834000 15.9994 0 + 29098 TIP3 1611 TIP3 H1 HT 0.417000 1.00800 0 + 29099 TIP3 1611 TIP3 H2 HT 0.417000 1.00800 0 + 29100 TIP3 1612 TIP3 OH2 OT -0.834000 15.9994 0 + 29101 TIP3 1612 TIP3 H1 HT 0.417000 1.00800 0 + 29102 TIP3 1612 TIP3 H2 HT 0.417000 1.00800 0 + 29103 TIP3 1613 TIP3 OH2 OT -0.834000 15.9994 0 + 29104 TIP3 1613 TIP3 H1 HT 0.417000 1.00800 0 + 29105 TIP3 1613 TIP3 H2 HT 0.417000 1.00800 0 + 29106 TIP3 1614 TIP3 OH2 OT -0.834000 15.9994 0 + 29107 TIP3 1614 TIP3 H1 HT 0.417000 1.00800 0 + 29108 TIP3 1614 TIP3 H2 HT 0.417000 1.00800 0 + 29109 TIP3 1615 TIP3 OH2 OT -0.834000 15.9994 0 + 29110 TIP3 1615 TIP3 H1 HT 0.417000 1.00800 0 + 29111 TIP3 1615 TIP3 H2 HT 0.417000 1.00800 0 + 29112 TIP3 1616 TIP3 OH2 OT -0.834000 15.9994 0 + 29113 TIP3 1616 TIP3 H1 HT 0.417000 1.00800 0 + 29114 TIP3 1616 TIP3 H2 HT 0.417000 1.00800 0 + 29115 TIP3 1617 TIP3 OH2 OT -0.834000 15.9994 0 + 29116 TIP3 1617 TIP3 H1 HT 0.417000 1.00800 0 + 29117 TIP3 1617 TIP3 H2 HT 0.417000 1.00800 0 + 29118 TIP3 1618 TIP3 OH2 OT -0.834000 15.9994 0 + 29119 TIP3 1618 TIP3 H1 HT 0.417000 1.00800 0 + 29120 TIP3 1618 TIP3 H2 HT 0.417000 1.00800 0 + 29121 TIP3 1619 TIP3 OH2 OT -0.834000 15.9994 0 + 29122 TIP3 1619 TIP3 H1 HT 0.417000 1.00800 0 + 29123 TIP3 1619 TIP3 H2 HT 0.417000 1.00800 0 + 29124 TIP3 1620 TIP3 OH2 OT -0.834000 15.9994 0 + 29125 TIP3 1620 TIP3 H1 HT 0.417000 1.00800 0 + 29126 TIP3 1620 TIP3 H2 HT 0.417000 1.00800 0 + 29127 TIP3 1621 TIP3 OH2 OT -0.834000 15.9994 0 + 29128 TIP3 1621 TIP3 H1 HT 0.417000 1.00800 0 + 29129 TIP3 1621 TIP3 H2 HT 0.417000 1.00800 0 + 29130 TIP3 1622 TIP3 OH2 OT -0.834000 15.9994 0 + 29131 TIP3 1622 TIP3 H1 HT 0.417000 1.00800 0 + 29132 TIP3 1622 TIP3 H2 HT 0.417000 1.00800 0 + 29133 TIP3 1623 TIP3 OH2 OT -0.834000 15.9994 0 + 29134 TIP3 1623 TIP3 H1 HT 0.417000 1.00800 0 + 29135 TIP3 1623 TIP3 H2 HT 0.417000 1.00800 0 + 29136 TIP3 1624 TIP3 OH2 OT -0.834000 15.9994 0 + 29137 TIP3 1624 TIP3 H1 HT 0.417000 1.00800 0 + 29138 TIP3 1624 TIP3 H2 HT 0.417000 1.00800 0 + 29139 TIP3 1625 TIP3 OH2 OT -0.834000 15.9994 0 + 29140 TIP3 1625 TIP3 H1 HT 0.417000 1.00800 0 + 29141 TIP3 1625 TIP3 H2 HT 0.417000 1.00800 0 + 29142 TIP3 1626 TIP3 OH2 OT -0.834000 15.9994 0 + 29143 TIP3 1626 TIP3 H1 HT 0.417000 1.00800 0 + 29144 TIP3 1626 TIP3 H2 HT 0.417000 1.00800 0 + 29145 TIP3 1627 TIP3 OH2 OT -0.834000 15.9994 0 + 29146 TIP3 1627 TIP3 H1 HT 0.417000 1.00800 0 + 29147 TIP3 1627 TIP3 H2 HT 0.417000 1.00800 0 + 29148 TIP3 1628 TIP3 OH2 OT -0.834000 15.9994 0 + 29149 TIP3 1628 TIP3 H1 HT 0.417000 1.00800 0 + 29150 TIP3 1628 TIP3 H2 HT 0.417000 1.00800 0 + 29151 TIP3 1629 TIP3 OH2 OT -0.834000 15.9994 0 + 29152 TIP3 1629 TIP3 H1 HT 0.417000 1.00800 0 + 29153 TIP3 1629 TIP3 H2 HT 0.417000 1.00800 0 + 29154 TIP3 1630 TIP3 OH2 OT -0.834000 15.9994 0 + 29155 TIP3 1630 TIP3 H1 HT 0.417000 1.00800 0 + 29156 TIP3 1630 TIP3 H2 HT 0.417000 1.00800 0 + 29157 TIP3 1631 TIP3 OH2 OT -0.834000 15.9994 0 + 29158 TIP3 1631 TIP3 H1 HT 0.417000 1.00800 0 + 29159 TIP3 1631 TIP3 H2 HT 0.417000 1.00800 0 + 29160 TIP3 1632 TIP3 OH2 OT -0.834000 15.9994 0 + 29161 TIP3 1632 TIP3 H1 HT 0.417000 1.00800 0 + 29162 TIP3 1632 TIP3 H2 HT 0.417000 1.00800 0 + 29163 TIP3 1633 TIP3 OH2 OT -0.834000 15.9994 0 + 29164 TIP3 1633 TIP3 H1 HT 0.417000 1.00800 0 + 29165 TIP3 1633 TIP3 H2 HT 0.417000 1.00800 0 + 29166 TIP3 1634 TIP3 OH2 OT -0.834000 15.9994 0 + 29167 TIP3 1634 TIP3 H1 HT 0.417000 1.00800 0 + 29168 TIP3 1634 TIP3 H2 HT 0.417000 1.00800 0 + 29169 TIP3 1635 TIP3 OH2 OT -0.834000 15.9994 0 + 29170 TIP3 1635 TIP3 H1 HT 0.417000 1.00800 0 + 29171 TIP3 1635 TIP3 H2 HT 0.417000 1.00800 0 + 29172 TIP3 1636 TIP3 OH2 OT -0.834000 15.9994 0 + 29173 TIP3 1636 TIP3 H1 HT 0.417000 1.00800 0 + 29174 TIP3 1636 TIP3 H2 HT 0.417000 1.00800 0 + 29175 TIP3 1637 TIP3 OH2 OT -0.834000 15.9994 0 + 29176 TIP3 1637 TIP3 H1 HT 0.417000 1.00800 0 + 29177 TIP3 1637 TIP3 H2 HT 0.417000 1.00800 0 + 29178 TIP3 1638 TIP3 OH2 OT -0.834000 15.9994 0 + 29179 TIP3 1638 TIP3 H1 HT 0.417000 1.00800 0 + 29180 TIP3 1638 TIP3 H2 HT 0.417000 1.00800 0 + 29181 TIP3 1639 TIP3 OH2 OT -0.834000 15.9994 0 + 29182 TIP3 1639 TIP3 H1 HT 0.417000 1.00800 0 + 29183 TIP3 1639 TIP3 H2 HT 0.417000 1.00800 0 + 29184 TIP3 1640 TIP3 OH2 OT -0.834000 15.9994 0 + 29185 TIP3 1640 TIP3 H1 HT 0.417000 1.00800 0 + 29186 TIP3 1640 TIP3 H2 HT 0.417000 1.00800 0 + 29187 TIP3 1641 TIP3 OH2 OT -0.834000 15.9994 0 + 29188 TIP3 1641 TIP3 H1 HT 0.417000 1.00800 0 + 29189 TIP3 1641 TIP3 H2 HT 0.417000 1.00800 0 + 29190 TIP3 1642 TIP3 OH2 OT -0.834000 15.9994 0 + 29191 TIP3 1642 TIP3 H1 HT 0.417000 1.00800 0 + 29192 TIP3 1642 TIP3 H2 HT 0.417000 1.00800 0 + 29193 TIP3 1643 TIP3 OH2 OT -0.834000 15.9994 0 + 29194 TIP3 1643 TIP3 H1 HT 0.417000 1.00800 0 + 29195 TIP3 1643 TIP3 H2 HT 0.417000 1.00800 0 + 29196 TIP3 1644 TIP3 OH2 OT -0.834000 15.9994 0 + 29197 TIP3 1644 TIP3 H1 HT 0.417000 1.00800 0 + 29198 TIP3 1644 TIP3 H2 HT 0.417000 1.00800 0 + 29199 TIP3 1645 TIP3 OH2 OT -0.834000 15.9994 0 + 29200 TIP3 1645 TIP3 H1 HT 0.417000 1.00800 0 + 29201 TIP3 1645 TIP3 H2 HT 0.417000 1.00800 0 + 29202 TIP3 1646 TIP3 OH2 OT -0.834000 15.9994 0 + 29203 TIP3 1646 TIP3 H1 HT 0.417000 1.00800 0 + 29204 TIP3 1646 TIP3 H2 HT 0.417000 1.00800 0 + 29205 TIP3 1647 TIP3 OH2 OT -0.834000 15.9994 0 + 29206 TIP3 1647 TIP3 H1 HT 0.417000 1.00800 0 + 29207 TIP3 1647 TIP3 H2 HT 0.417000 1.00800 0 + 29208 TIP3 1648 TIP3 OH2 OT -0.834000 15.9994 0 + 29209 TIP3 1648 TIP3 H1 HT 0.417000 1.00800 0 + 29210 TIP3 1648 TIP3 H2 HT 0.417000 1.00800 0 + 29211 TIP3 1649 TIP3 OH2 OT -0.834000 15.9994 0 + 29212 TIP3 1649 TIP3 H1 HT 0.417000 1.00800 0 + 29213 TIP3 1649 TIP3 H2 HT 0.417000 1.00800 0 + 29214 TIP3 1650 TIP3 OH2 OT -0.834000 15.9994 0 + 29215 TIP3 1650 TIP3 H1 HT 0.417000 1.00800 0 + 29216 TIP3 1650 TIP3 H2 HT 0.417000 1.00800 0 + 29217 TIP3 1651 TIP3 OH2 OT -0.834000 15.9994 0 + 29218 TIP3 1651 TIP3 H1 HT 0.417000 1.00800 0 + 29219 TIP3 1651 TIP3 H2 HT 0.417000 1.00800 0 + 29220 TIP3 1652 TIP3 OH2 OT -0.834000 15.9994 0 + 29221 TIP3 1652 TIP3 H1 HT 0.417000 1.00800 0 + 29222 TIP3 1652 TIP3 H2 HT 0.417000 1.00800 0 + 29223 TIP3 1653 TIP3 OH2 OT -0.834000 15.9994 0 + 29224 TIP3 1653 TIP3 H1 HT 0.417000 1.00800 0 + 29225 TIP3 1653 TIP3 H2 HT 0.417000 1.00800 0 + 29226 TIP3 1654 TIP3 OH2 OT -0.834000 15.9994 0 + 29227 TIP3 1654 TIP3 H1 HT 0.417000 1.00800 0 + 29228 TIP3 1654 TIP3 H2 HT 0.417000 1.00800 0 + 29229 TIP3 1655 TIP3 OH2 OT -0.834000 15.9994 0 + 29230 TIP3 1655 TIP3 H1 HT 0.417000 1.00800 0 + 29231 TIP3 1655 TIP3 H2 HT 0.417000 1.00800 0 + 29232 TIP3 1656 TIP3 OH2 OT -0.834000 15.9994 0 + 29233 TIP3 1656 TIP3 H1 HT 0.417000 1.00800 0 + 29234 TIP3 1656 TIP3 H2 HT 0.417000 1.00800 0 + 29235 TIP3 1657 TIP3 OH2 OT -0.834000 15.9994 0 + 29236 TIP3 1657 TIP3 H1 HT 0.417000 1.00800 0 + 29237 TIP3 1657 TIP3 H2 HT 0.417000 1.00800 0 + 29238 TIP3 1658 TIP3 OH2 OT -0.834000 15.9994 0 + 29239 TIP3 1658 TIP3 H1 HT 0.417000 1.00800 0 + 29240 TIP3 1658 TIP3 H2 HT 0.417000 1.00800 0 + 29241 TIP3 1659 TIP3 OH2 OT -0.834000 15.9994 0 + 29242 TIP3 1659 TIP3 H1 HT 0.417000 1.00800 0 + 29243 TIP3 1659 TIP3 H2 HT 0.417000 1.00800 0 + 29244 TIP3 1660 TIP3 OH2 OT -0.834000 15.9994 0 + 29245 TIP3 1660 TIP3 H1 HT 0.417000 1.00800 0 + 29246 TIP3 1660 TIP3 H2 HT 0.417000 1.00800 0 + 29247 TIP3 1661 TIP3 OH2 OT -0.834000 15.9994 0 + 29248 TIP3 1661 TIP3 H1 HT 0.417000 1.00800 0 + 29249 TIP3 1661 TIP3 H2 HT 0.417000 1.00800 0 + 29250 TIP3 1662 TIP3 OH2 OT -0.834000 15.9994 0 + 29251 TIP3 1662 TIP3 H1 HT 0.417000 1.00800 0 + 29252 TIP3 1662 TIP3 H2 HT 0.417000 1.00800 0 + 29253 TIP3 1663 TIP3 OH2 OT -0.834000 15.9994 0 + 29254 TIP3 1663 TIP3 H1 HT 0.417000 1.00800 0 + 29255 TIP3 1663 TIP3 H2 HT 0.417000 1.00800 0 + 29256 TIP3 1664 TIP3 OH2 OT -0.834000 15.9994 0 + 29257 TIP3 1664 TIP3 H1 HT 0.417000 1.00800 0 + 29258 TIP3 1664 TIP3 H2 HT 0.417000 1.00800 0 + 29259 TIP3 1665 TIP3 OH2 OT -0.834000 15.9994 0 + 29260 TIP3 1665 TIP3 H1 HT 0.417000 1.00800 0 + 29261 TIP3 1665 TIP3 H2 HT 0.417000 1.00800 0 + 29262 TIP3 1666 TIP3 OH2 OT -0.834000 15.9994 0 + 29263 TIP3 1666 TIP3 H1 HT 0.417000 1.00800 0 + 29264 TIP3 1666 TIP3 H2 HT 0.417000 1.00800 0 + 29265 TIP3 1667 TIP3 OH2 OT -0.834000 15.9994 0 + 29266 TIP3 1667 TIP3 H1 HT 0.417000 1.00800 0 + 29267 TIP3 1667 TIP3 H2 HT 0.417000 1.00800 0 + 29268 TIP3 1668 TIP3 OH2 OT -0.834000 15.9994 0 + 29269 TIP3 1668 TIP3 H1 HT 0.417000 1.00800 0 + 29270 TIP3 1668 TIP3 H2 HT 0.417000 1.00800 0 + 29271 TIP3 1669 TIP3 OH2 OT -0.834000 15.9994 0 + 29272 TIP3 1669 TIP3 H1 HT 0.417000 1.00800 0 + 29273 TIP3 1669 TIP3 H2 HT 0.417000 1.00800 0 + 29274 TIP3 1670 TIP3 OH2 OT -0.834000 15.9994 0 + 29275 TIP3 1670 TIP3 H1 HT 0.417000 1.00800 0 + 29276 TIP3 1670 TIP3 H2 HT 0.417000 1.00800 0 + 29277 TIP3 1671 TIP3 OH2 OT -0.834000 15.9994 0 + 29278 TIP3 1671 TIP3 H1 HT 0.417000 1.00800 0 + 29279 TIP3 1671 TIP3 H2 HT 0.417000 1.00800 0 + 29280 TIP3 1672 TIP3 OH2 OT -0.834000 15.9994 0 + 29281 TIP3 1672 TIP3 H1 HT 0.417000 1.00800 0 + 29282 TIP3 1672 TIP3 H2 HT 0.417000 1.00800 0 + 29283 TIP3 1673 TIP3 OH2 OT -0.834000 15.9994 0 + 29284 TIP3 1673 TIP3 H1 HT 0.417000 1.00800 0 + 29285 TIP3 1673 TIP3 H2 HT 0.417000 1.00800 0 + 29286 TIP3 1674 TIP3 OH2 OT -0.834000 15.9994 0 + 29287 TIP3 1674 TIP3 H1 HT 0.417000 1.00800 0 + 29288 TIP3 1674 TIP3 H2 HT 0.417000 1.00800 0 + 29289 TIP3 1675 TIP3 OH2 OT -0.834000 15.9994 0 + 29290 TIP3 1675 TIP3 H1 HT 0.417000 1.00800 0 + 29291 TIP3 1675 TIP3 H2 HT 0.417000 1.00800 0 + 29292 TIP3 1676 TIP3 OH2 OT -0.834000 15.9994 0 + 29293 TIP3 1676 TIP3 H1 HT 0.417000 1.00800 0 + 29294 TIP3 1676 TIP3 H2 HT 0.417000 1.00800 0 + 29295 TIP3 1677 TIP3 OH2 OT -0.834000 15.9994 0 + 29296 TIP3 1677 TIP3 H1 HT 0.417000 1.00800 0 + 29297 TIP3 1677 TIP3 H2 HT 0.417000 1.00800 0 + 29298 TIP3 1678 TIP3 OH2 OT -0.834000 15.9994 0 + 29299 TIP3 1678 TIP3 H1 HT 0.417000 1.00800 0 + 29300 TIP3 1678 TIP3 H2 HT 0.417000 1.00800 0 + 29301 TIP3 1679 TIP3 OH2 OT -0.834000 15.9994 0 + 29302 TIP3 1679 TIP3 H1 HT 0.417000 1.00800 0 + 29303 TIP3 1679 TIP3 H2 HT 0.417000 1.00800 0 + 29304 TIP3 1680 TIP3 OH2 OT -0.834000 15.9994 0 + 29305 TIP3 1680 TIP3 H1 HT 0.417000 1.00800 0 + 29306 TIP3 1680 TIP3 H2 HT 0.417000 1.00800 0 + 29307 TIP3 1681 TIP3 OH2 OT -0.834000 15.9994 0 + 29308 TIP3 1681 TIP3 H1 HT 0.417000 1.00800 0 + 29309 TIP3 1681 TIP3 H2 HT 0.417000 1.00800 0 + 29310 TIP3 1682 TIP3 OH2 OT -0.834000 15.9994 0 + 29311 TIP3 1682 TIP3 H1 HT 0.417000 1.00800 0 + 29312 TIP3 1682 TIP3 H2 HT 0.417000 1.00800 0 + 29313 TIP3 1683 TIP3 OH2 OT -0.834000 15.9994 0 + 29314 TIP3 1683 TIP3 H1 HT 0.417000 1.00800 0 + 29315 TIP3 1683 TIP3 H2 HT 0.417000 1.00800 0 + 29316 TIP3 1684 TIP3 OH2 OT -0.834000 15.9994 0 + 29317 TIP3 1684 TIP3 H1 HT 0.417000 1.00800 0 + 29318 TIP3 1684 TIP3 H2 HT 0.417000 1.00800 0 + 29319 TIP3 1685 TIP3 OH2 OT -0.834000 15.9994 0 + 29320 TIP3 1685 TIP3 H1 HT 0.417000 1.00800 0 + 29321 TIP3 1685 TIP3 H2 HT 0.417000 1.00800 0 + 29322 TIP3 1686 TIP3 OH2 OT -0.834000 15.9994 0 + 29323 TIP3 1686 TIP3 H1 HT 0.417000 1.00800 0 + 29324 TIP3 1686 TIP3 H2 HT 0.417000 1.00800 0 + 29325 TIP3 1687 TIP3 OH2 OT -0.834000 15.9994 0 + 29326 TIP3 1687 TIP3 H1 HT 0.417000 1.00800 0 + 29327 TIP3 1687 TIP3 H2 HT 0.417000 1.00800 0 + 29328 TIP3 1688 TIP3 OH2 OT -0.834000 15.9994 0 + 29329 TIP3 1688 TIP3 H1 HT 0.417000 1.00800 0 + 29330 TIP3 1688 TIP3 H2 HT 0.417000 1.00800 0 + 29331 TIP3 1689 TIP3 OH2 OT -0.834000 15.9994 0 + 29332 TIP3 1689 TIP3 H1 HT 0.417000 1.00800 0 + 29333 TIP3 1689 TIP3 H2 HT 0.417000 1.00800 0 + 29334 TIP3 1690 TIP3 OH2 OT -0.834000 15.9994 0 + 29335 TIP3 1690 TIP3 H1 HT 0.417000 1.00800 0 + 29336 TIP3 1690 TIP3 H2 HT 0.417000 1.00800 0 + 29337 TIP3 1691 TIP3 OH2 OT -0.834000 15.9994 0 + 29338 TIP3 1691 TIP3 H1 HT 0.417000 1.00800 0 + 29339 TIP3 1691 TIP3 H2 HT 0.417000 1.00800 0 + 29340 TIP3 1692 TIP3 OH2 OT -0.834000 15.9994 0 + 29341 TIP3 1692 TIP3 H1 HT 0.417000 1.00800 0 + 29342 TIP3 1692 TIP3 H2 HT 0.417000 1.00800 0 + 29343 TIP3 1693 TIP3 OH2 OT -0.834000 15.9994 0 + 29344 TIP3 1693 TIP3 H1 HT 0.417000 1.00800 0 + 29345 TIP3 1693 TIP3 H2 HT 0.417000 1.00800 0 + 29346 TIP3 1694 TIP3 OH2 OT -0.834000 15.9994 0 + 29347 TIP3 1694 TIP3 H1 HT 0.417000 1.00800 0 + 29348 TIP3 1694 TIP3 H2 HT 0.417000 1.00800 0 + 29349 TIP3 1695 TIP3 OH2 OT -0.834000 15.9994 0 + 29350 TIP3 1695 TIP3 H1 HT 0.417000 1.00800 0 + 29351 TIP3 1695 TIP3 H2 HT 0.417000 1.00800 0 + 29352 TIP3 1696 TIP3 OH2 OT -0.834000 15.9994 0 + 29353 TIP3 1696 TIP3 H1 HT 0.417000 1.00800 0 + 29354 TIP3 1696 TIP3 H2 HT 0.417000 1.00800 0 + 29355 TIP3 1697 TIP3 OH2 OT -0.834000 15.9994 0 + 29356 TIP3 1697 TIP3 H1 HT 0.417000 1.00800 0 + 29357 TIP3 1697 TIP3 H2 HT 0.417000 1.00800 0 + 29358 TIP3 1698 TIP3 OH2 OT -0.834000 15.9994 0 + 29359 TIP3 1698 TIP3 H1 HT 0.417000 1.00800 0 + 29360 TIP3 1698 TIP3 H2 HT 0.417000 1.00800 0 + 29361 TIP3 1699 TIP3 OH2 OT -0.834000 15.9994 0 + 29362 TIP3 1699 TIP3 H1 HT 0.417000 1.00800 0 + 29363 TIP3 1699 TIP3 H2 HT 0.417000 1.00800 0 + 29364 TIP3 1700 TIP3 OH2 OT -0.834000 15.9994 0 + 29365 TIP3 1700 TIP3 H1 HT 0.417000 1.00800 0 + 29366 TIP3 1700 TIP3 H2 HT 0.417000 1.00800 0 + 29367 TIP3 1701 TIP3 OH2 OT -0.834000 15.9994 0 + 29368 TIP3 1701 TIP3 H1 HT 0.417000 1.00800 0 + 29369 TIP3 1701 TIP3 H2 HT 0.417000 1.00800 0 + 29370 TIP3 1702 TIP3 OH2 OT -0.834000 15.9994 0 + 29371 TIP3 1702 TIP3 H1 HT 0.417000 1.00800 0 + 29372 TIP3 1702 TIP3 H2 HT 0.417000 1.00800 0 + 29373 TIP3 1703 TIP3 OH2 OT -0.834000 15.9994 0 + 29374 TIP3 1703 TIP3 H1 HT 0.417000 1.00800 0 + 29375 TIP3 1703 TIP3 H2 HT 0.417000 1.00800 0 + 29376 TIP3 1704 TIP3 OH2 OT -0.834000 15.9994 0 + 29377 TIP3 1704 TIP3 H1 HT 0.417000 1.00800 0 + 29378 TIP3 1704 TIP3 H2 HT 0.417000 1.00800 0 + 29379 TIP3 1705 TIP3 OH2 OT -0.834000 15.9994 0 + 29380 TIP3 1705 TIP3 H1 HT 0.417000 1.00800 0 + 29381 TIP3 1705 TIP3 H2 HT 0.417000 1.00800 0 + 29382 TIP3 1706 TIP3 OH2 OT -0.834000 15.9994 0 + 29383 TIP3 1706 TIP3 H1 HT 0.417000 1.00800 0 + 29384 TIP3 1706 TIP3 H2 HT 0.417000 1.00800 0 + 29385 TIP3 1707 TIP3 OH2 OT -0.834000 15.9994 0 + 29386 TIP3 1707 TIP3 H1 HT 0.417000 1.00800 0 + 29387 TIP3 1707 TIP3 H2 HT 0.417000 1.00800 0 + 29388 TIP3 1708 TIP3 OH2 OT -0.834000 15.9994 0 + 29389 TIP3 1708 TIP3 H1 HT 0.417000 1.00800 0 + 29390 TIP3 1708 TIP3 H2 HT 0.417000 1.00800 0 + 29391 TIP3 1709 TIP3 OH2 OT -0.834000 15.9994 0 + 29392 TIP3 1709 TIP3 H1 HT 0.417000 1.00800 0 + 29393 TIP3 1709 TIP3 H2 HT 0.417000 1.00800 0 + 29394 TIP3 1710 TIP3 OH2 OT -0.834000 15.9994 0 + 29395 TIP3 1710 TIP3 H1 HT 0.417000 1.00800 0 + 29396 TIP3 1710 TIP3 H2 HT 0.417000 1.00800 0 + 29397 TIP3 1711 TIP3 OH2 OT -0.834000 15.9994 0 + 29398 TIP3 1711 TIP3 H1 HT 0.417000 1.00800 0 + 29399 TIP3 1711 TIP3 H2 HT 0.417000 1.00800 0 + 29400 TIP3 1712 TIP3 OH2 OT -0.834000 15.9994 0 + 29401 TIP3 1712 TIP3 H1 HT 0.417000 1.00800 0 + 29402 TIP3 1712 TIP3 H2 HT 0.417000 1.00800 0 + 29403 TIP3 1713 TIP3 OH2 OT -0.834000 15.9994 0 + 29404 TIP3 1713 TIP3 H1 HT 0.417000 1.00800 0 + 29405 TIP3 1713 TIP3 H2 HT 0.417000 1.00800 0 + 29406 TIP3 1714 TIP3 OH2 OT -0.834000 15.9994 0 + 29407 TIP3 1714 TIP3 H1 HT 0.417000 1.00800 0 + 29408 TIP3 1714 TIP3 H2 HT 0.417000 1.00800 0 + 29409 TIP3 1715 TIP3 OH2 OT -0.834000 15.9994 0 + 29410 TIP3 1715 TIP3 H1 HT 0.417000 1.00800 0 + 29411 TIP3 1715 TIP3 H2 HT 0.417000 1.00800 0 + 29412 TIP3 1716 TIP3 OH2 OT -0.834000 15.9994 0 + 29413 TIP3 1716 TIP3 H1 HT 0.417000 1.00800 0 + 29414 TIP3 1716 TIP3 H2 HT 0.417000 1.00800 0 + 29415 TIP3 1717 TIP3 OH2 OT -0.834000 15.9994 0 + 29416 TIP3 1717 TIP3 H1 HT 0.417000 1.00800 0 + 29417 TIP3 1717 TIP3 H2 HT 0.417000 1.00800 0 + 29418 TIP3 1718 TIP3 OH2 OT -0.834000 15.9994 0 + 29419 TIP3 1718 TIP3 H1 HT 0.417000 1.00800 0 + 29420 TIP3 1718 TIP3 H2 HT 0.417000 1.00800 0 + 29421 TIP3 1719 TIP3 OH2 OT -0.834000 15.9994 0 + 29422 TIP3 1719 TIP3 H1 HT 0.417000 1.00800 0 + 29423 TIP3 1719 TIP3 H2 HT 0.417000 1.00800 0 + 29424 TIP3 1720 TIP3 OH2 OT -0.834000 15.9994 0 + 29425 TIP3 1720 TIP3 H1 HT 0.417000 1.00800 0 + 29426 TIP3 1720 TIP3 H2 HT 0.417000 1.00800 0 + 29427 TIP3 1721 TIP3 OH2 OT -0.834000 15.9994 0 + 29428 TIP3 1721 TIP3 H1 HT 0.417000 1.00800 0 + 29429 TIP3 1721 TIP3 H2 HT 0.417000 1.00800 0 + 29430 TIP3 1722 TIP3 OH2 OT -0.834000 15.9994 0 + 29431 TIP3 1722 TIP3 H1 HT 0.417000 1.00800 0 + 29432 TIP3 1722 TIP3 H2 HT 0.417000 1.00800 0 + 29433 TIP3 1723 TIP3 OH2 OT -0.834000 15.9994 0 + 29434 TIP3 1723 TIP3 H1 HT 0.417000 1.00800 0 + 29435 TIP3 1723 TIP3 H2 HT 0.417000 1.00800 0 + 29436 TIP3 1724 TIP3 OH2 OT -0.834000 15.9994 0 + 29437 TIP3 1724 TIP3 H1 HT 0.417000 1.00800 0 + 29438 TIP3 1724 TIP3 H2 HT 0.417000 1.00800 0 + 29439 TIP3 1725 TIP3 OH2 OT -0.834000 15.9994 0 + 29440 TIP3 1725 TIP3 H1 HT 0.417000 1.00800 0 + 29441 TIP3 1725 TIP3 H2 HT 0.417000 1.00800 0 + 29442 TIP3 1726 TIP3 OH2 OT -0.834000 15.9994 0 + 29443 TIP3 1726 TIP3 H1 HT 0.417000 1.00800 0 + 29444 TIP3 1726 TIP3 H2 HT 0.417000 1.00800 0 + 29445 TIP3 1727 TIP3 OH2 OT -0.834000 15.9994 0 + 29446 TIP3 1727 TIP3 H1 HT 0.417000 1.00800 0 + 29447 TIP3 1727 TIP3 H2 HT 0.417000 1.00800 0 + 29448 TIP3 1728 TIP3 OH2 OT -0.834000 15.9994 0 + 29449 TIP3 1728 TIP3 H1 HT 0.417000 1.00800 0 + 29450 TIP3 1728 TIP3 H2 HT 0.417000 1.00800 0 + 29451 TIP3 1729 TIP3 OH2 OT -0.834000 15.9994 0 + 29452 TIP3 1729 TIP3 H1 HT 0.417000 1.00800 0 + 29453 TIP3 1729 TIP3 H2 HT 0.417000 1.00800 0 + 29454 TIP3 1730 TIP3 OH2 OT -0.834000 15.9994 0 + 29455 TIP3 1730 TIP3 H1 HT 0.417000 1.00800 0 + 29456 TIP3 1730 TIP3 H2 HT 0.417000 1.00800 0 + 29457 TIP3 1731 TIP3 OH2 OT -0.834000 15.9994 0 + 29458 TIP3 1731 TIP3 H1 HT 0.417000 1.00800 0 + 29459 TIP3 1731 TIP3 H2 HT 0.417000 1.00800 0 + 29460 TIP3 1732 TIP3 OH2 OT -0.834000 15.9994 0 + 29461 TIP3 1732 TIP3 H1 HT 0.417000 1.00800 0 + 29462 TIP3 1732 TIP3 H2 HT 0.417000 1.00800 0 + 29463 TIP3 1733 TIP3 OH2 OT -0.834000 15.9994 0 + 29464 TIP3 1733 TIP3 H1 HT 0.417000 1.00800 0 + 29465 TIP3 1733 TIP3 H2 HT 0.417000 1.00800 0 + 29466 TIP3 1734 TIP3 OH2 OT -0.834000 15.9994 0 + 29467 TIP3 1734 TIP3 H1 HT 0.417000 1.00800 0 + 29468 TIP3 1734 TIP3 H2 HT 0.417000 1.00800 0 + 29469 TIP3 1735 TIP3 OH2 OT -0.834000 15.9994 0 + 29470 TIP3 1735 TIP3 H1 HT 0.417000 1.00800 0 + 29471 TIP3 1735 TIP3 H2 HT 0.417000 1.00800 0 + 29472 TIP3 1736 TIP3 OH2 OT -0.834000 15.9994 0 + 29473 TIP3 1736 TIP3 H1 HT 0.417000 1.00800 0 + 29474 TIP3 1736 TIP3 H2 HT 0.417000 1.00800 0 + 29475 TIP3 1737 TIP3 OH2 OT -0.834000 15.9994 0 + 29476 TIP3 1737 TIP3 H1 HT 0.417000 1.00800 0 + 29477 TIP3 1737 TIP3 H2 HT 0.417000 1.00800 0 + 29478 TIP3 1738 TIP3 OH2 OT -0.834000 15.9994 0 + 29479 TIP3 1738 TIP3 H1 HT 0.417000 1.00800 0 + 29480 TIP3 1738 TIP3 H2 HT 0.417000 1.00800 0 + 29481 TIP3 1739 TIP3 OH2 OT -0.834000 15.9994 0 + 29482 TIP3 1739 TIP3 H1 HT 0.417000 1.00800 0 + 29483 TIP3 1739 TIP3 H2 HT 0.417000 1.00800 0 + 29484 TIP3 1740 TIP3 OH2 OT -0.834000 15.9994 0 + 29485 TIP3 1740 TIP3 H1 HT 0.417000 1.00800 0 + 29486 TIP3 1740 TIP3 H2 HT 0.417000 1.00800 0 + 29487 TIP3 1741 TIP3 OH2 OT -0.834000 15.9994 0 + 29488 TIP3 1741 TIP3 H1 HT 0.417000 1.00800 0 + 29489 TIP3 1741 TIP3 H2 HT 0.417000 1.00800 0 + 29490 TIP3 1742 TIP3 OH2 OT -0.834000 15.9994 0 + 29491 TIP3 1742 TIP3 H1 HT 0.417000 1.00800 0 + 29492 TIP3 1742 TIP3 H2 HT 0.417000 1.00800 0 + 29493 TIP3 1743 TIP3 OH2 OT -0.834000 15.9994 0 + 29494 TIP3 1743 TIP3 H1 HT 0.417000 1.00800 0 + 29495 TIP3 1743 TIP3 H2 HT 0.417000 1.00800 0 + 29496 TIP3 1744 TIP3 OH2 OT -0.834000 15.9994 0 + 29497 TIP3 1744 TIP3 H1 HT 0.417000 1.00800 0 + 29498 TIP3 1744 TIP3 H2 HT 0.417000 1.00800 0 + 29499 TIP3 1745 TIP3 OH2 OT -0.834000 15.9994 0 + 29500 TIP3 1745 TIP3 H1 HT 0.417000 1.00800 0 + 29501 TIP3 1745 TIP3 H2 HT 0.417000 1.00800 0 + 29502 TIP3 1746 TIP3 OH2 OT -0.834000 15.9994 0 + 29503 TIP3 1746 TIP3 H1 HT 0.417000 1.00800 0 + 29504 TIP3 1746 TIP3 H2 HT 0.417000 1.00800 0 + 29505 TIP3 1747 TIP3 OH2 OT -0.834000 15.9994 0 + 29506 TIP3 1747 TIP3 H1 HT 0.417000 1.00800 0 + 29507 TIP3 1747 TIP3 H2 HT 0.417000 1.00800 0 + 29508 TIP3 1748 TIP3 OH2 OT -0.834000 15.9994 0 + 29509 TIP3 1748 TIP3 H1 HT 0.417000 1.00800 0 + 29510 TIP3 1748 TIP3 H2 HT 0.417000 1.00800 0 + 29511 TIP3 1749 TIP3 OH2 OT -0.834000 15.9994 0 + 29512 TIP3 1749 TIP3 H1 HT 0.417000 1.00800 0 + 29513 TIP3 1749 TIP3 H2 HT 0.417000 1.00800 0 + 29514 TIP3 1750 TIP3 OH2 OT -0.834000 15.9994 0 + 29515 TIP3 1750 TIP3 H1 HT 0.417000 1.00800 0 + 29516 TIP3 1750 TIP3 H2 HT 0.417000 1.00800 0 + 29517 TIP3 1751 TIP3 OH2 OT -0.834000 15.9994 0 + 29518 TIP3 1751 TIP3 H1 HT 0.417000 1.00800 0 + 29519 TIP3 1751 TIP3 H2 HT 0.417000 1.00800 0 + 29520 TIP3 1752 TIP3 OH2 OT -0.834000 15.9994 0 + 29521 TIP3 1752 TIP3 H1 HT 0.417000 1.00800 0 + 29522 TIP3 1752 TIP3 H2 HT 0.417000 1.00800 0 + 29523 TIP3 1753 TIP3 OH2 OT -0.834000 15.9994 0 + 29524 TIP3 1753 TIP3 H1 HT 0.417000 1.00800 0 + 29525 TIP3 1753 TIP3 H2 HT 0.417000 1.00800 0 + 29526 TIP3 1754 TIP3 OH2 OT -0.834000 15.9994 0 + 29527 TIP3 1754 TIP3 H1 HT 0.417000 1.00800 0 + 29528 TIP3 1754 TIP3 H2 HT 0.417000 1.00800 0 + 29529 TIP3 1755 TIP3 OH2 OT -0.834000 15.9994 0 + 29530 TIP3 1755 TIP3 H1 HT 0.417000 1.00800 0 + 29531 TIP3 1755 TIP3 H2 HT 0.417000 1.00800 0 + 29532 TIP3 1756 TIP3 OH2 OT -0.834000 15.9994 0 + 29533 TIP3 1756 TIP3 H1 HT 0.417000 1.00800 0 + 29534 TIP3 1756 TIP3 H2 HT 0.417000 1.00800 0 + 29535 TIP3 1757 TIP3 OH2 OT -0.834000 15.9994 0 + 29536 TIP3 1757 TIP3 H1 HT 0.417000 1.00800 0 + 29537 TIP3 1757 TIP3 H2 HT 0.417000 1.00800 0 + 29538 TIP3 1758 TIP3 OH2 OT -0.834000 15.9994 0 + 29539 TIP3 1758 TIP3 H1 HT 0.417000 1.00800 0 + 29540 TIP3 1758 TIP3 H2 HT 0.417000 1.00800 0 + 29541 TIP3 1759 TIP3 OH2 OT -0.834000 15.9994 0 + 29542 TIP3 1759 TIP3 H1 HT 0.417000 1.00800 0 + 29543 TIP3 1759 TIP3 H2 HT 0.417000 1.00800 0 + 29544 TIP3 1760 TIP3 OH2 OT -0.834000 15.9994 0 + 29545 TIP3 1760 TIP3 H1 HT 0.417000 1.00800 0 + 29546 TIP3 1760 TIP3 H2 HT 0.417000 1.00800 0 + 29547 TIP3 1761 TIP3 OH2 OT -0.834000 15.9994 0 + 29548 TIP3 1761 TIP3 H1 HT 0.417000 1.00800 0 + 29549 TIP3 1761 TIP3 H2 HT 0.417000 1.00800 0 + 29550 TIP3 1762 TIP3 OH2 OT -0.834000 15.9994 0 + 29551 TIP3 1762 TIP3 H1 HT 0.417000 1.00800 0 + 29552 TIP3 1762 TIP3 H2 HT 0.417000 1.00800 0 + 29553 TIP3 1763 TIP3 OH2 OT -0.834000 15.9994 0 + 29554 TIP3 1763 TIP3 H1 HT 0.417000 1.00800 0 + 29555 TIP3 1763 TIP3 H2 HT 0.417000 1.00800 0 + 29556 TIP3 1764 TIP3 OH2 OT -0.834000 15.9994 0 + 29557 TIP3 1764 TIP3 H1 HT 0.417000 1.00800 0 + 29558 TIP3 1764 TIP3 H2 HT 0.417000 1.00800 0 + 29559 TIP3 1765 TIP3 OH2 OT -0.834000 15.9994 0 + 29560 TIP3 1765 TIP3 H1 HT 0.417000 1.00800 0 + 29561 TIP3 1765 TIP3 H2 HT 0.417000 1.00800 0 + 29562 TIP3 1766 TIP3 OH2 OT -0.834000 15.9994 0 + 29563 TIP3 1766 TIP3 H1 HT 0.417000 1.00800 0 + 29564 TIP3 1766 TIP3 H2 HT 0.417000 1.00800 0 + 29565 TIP3 1767 TIP3 OH2 OT -0.834000 15.9994 0 + 29566 TIP3 1767 TIP3 H1 HT 0.417000 1.00800 0 + 29567 TIP3 1767 TIP3 H2 HT 0.417000 1.00800 0 + 29568 TIP3 1768 TIP3 OH2 OT -0.834000 15.9994 0 + 29569 TIP3 1768 TIP3 H1 HT 0.417000 1.00800 0 + 29570 TIP3 1768 TIP3 H2 HT 0.417000 1.00800 0 + 29571 TIP3 1769 TIP3 OH2 OT -0.834000 15.9994 0 + 29572 TIP3 1769 TIP3 H1 HT 0.417000 1.00800 0 + 29573 TIP3 1769 TIP3 H2 HT 0.417000 1.00800 0 + 29574 TIP3 1770 TIP3 OH2 OT -0.834000 15.9994 0 + 29575 TIP3 1770 TIP3 H1 HT 0.417000 1.00800 0 + 29576 TIP3 1770 TIP3 H2 HT 0.417000 1.00800 0 + 29577 TIP3 1771 TIP3 OH2 OT -0.834000 15.9994 0 + 29578 TIP3 1771 TIP3 H1 HT 0.417000 1.00800 0 + 29579 TIP3 1771 TIP3 H2 HT 0.417000 1.00800 0 + 29580 TIP3 1772 TIP3 OH2 OT -0.834000 15.9994 0 + 29581 TIP3 1772 TIP3 H1 HT 0.417000 1.00800 0 + 29582 TIP3 1772 TIP3 H2 HT 0.417000 1.00800 0 + 29583 TIP3 1773 TIP3 OH2 OT -0.834000 15.9994 0 + 29584 TIP3 1773 TIP3 H1 HT 0.417000 1.00800 0 + 29585 TIP3 1773 TIP3 H2 HT 0.417000 1.00800 0 + 29586 TIP3 1774 TIP3 OH2 OT -0.834000 15.9994 0 + 29587 TIP3 1774 TIP3 H1 HT 0.417000 1.00800 0 + 29588 TIP3 1774 TIP3 H2 HT 0.417000 1.00800 0 + 29589 TIP3 1775 TIP3 OH2 OT -0.834000 15.9994 0 + 29590 TIP3 1775 TIP3 H1 HT 0.417000 1.00800 0 + 29591 TIP3 1775 TIP3 H2 HT 0.417000 1.00800 0 + 29592 TIP3 1776 TIP3 OH2 OT -0.834000 15.9994 0 + 29593 TIP3 1776 TIP3 H1 HT 0.417000 1.00800 0 + 29594 TIP3 1776 TIP3 H2 HT 0.417000 1.00800 0 + 29595 TIP3 1777 TIP3 OH2 OT -0.834000 15.9994 0 + 29596 TIP3 1777 TIP3 H1 HT 0.417000 1.00800 0 + 29597 TIP3 1777 TIP3 H2 HT 0.417000 1.00800 0 + 29598 TIP3 1778 TIP3 OH2 OT -0.834000 15.9994 0 + 29599 TIP3 1778 TIP3 H1 HT 0.417000 1.00800 0 + 29600 TIP3 1778 TIP3 H2 HT 0.417000 1.00800 0 + 29601 TIP3 1779 TIP3 OH2 OT -0.834000 15.9994 0 + 29602 TIP3 1779 TIP3 H1 HT 0.417000 1.00800 0 + 29603 TIP3 1779 TIP3 H2 HT 0.417000 1.00800 0 + 29604 TIP3 1780 TIP3 OH2 OT -0.834000 15.9994 0 + 29605 TIP3 1780 TIP3 H1 HT 0.417000 1.00800 0 + 29606 TIP3 1780 TIP3 H2 HT 0.417000 1.00800 0 + 29607 TIP3 1781 TIP3 OH2 OT -0.834000 15.9994 0 + 29608 TIP3 1781 TIP3 H1 HT 0.417000 1.00800 0 + 29609 TIP3 1781 TIP3 H2 HT 0.417000 1.00800 0 + 29610 TIP3 1782 TIP3 OH2 OT -0.834000 15.9994 0 + 29611 TIP3 1782 TIP3 H1 HT 0.417000 1.00800 0 + 29612 TIP3 1782 TIP3 H2 HT 0.417000 1.00800 0 + 29613 TIP3 1783 TIP3 OH2 OT -0.834000 15.9994 0 + 29614 TIP3 1783 TIP3 H1 HT 0.417000 1.00800 0 + 29615 TIP3 1783 TIP3 H2 HT 0.417000 1.00800 0 + 29616 TIP3 1784 TIP3 OH2 OT -0.834000 15.9994 0 + 29617 TIP3 1784 TIP3 H1 HT 0.417000 1.00800 0 + 29618 TIP3 1784 TIP3 H2 HT 0.417000 1.00800 0 + 29619 TIP3 1785 TIP3 OH2 OT -0.834000 15.9994 0 + 29620 TIP3 1785 TIP3 H1 HT 0.417000 1.00800 0 + 29621 TIP3 1785 TIP3 H2 HT 0.417000 1.00800 0 + 29622 TIP3 1786 TIP3 OH2 OT -0.834000 15.9994 0 + 29623 TIP3 1786 TIP3 H1 HT 0.417000 1.00800 0 + 29624 TIP3 1786 TIP3 H2 HT 0.417000 1.00800 0 + 29625 TIP3 1787 TIP3 OH2 OT -0.834000 15.9994 0 + 29626 TIP3 1787 TIP3 H1 HT 0.417000 1.00800 0 + 29627 TIP3 1787 TIP3 H2 HT 0.417000 1.00800 0 + 29628 TIP3 1788 TIP3 OH2 OT -0.834000 15.9994 0 + 29629 TIP3 1788 TIP3 H1 HT 0.417000 1.00800 0 + 29630 TIP3 1788 TIP3 H2 HT 0.417000 1.00800 0 + 29631 TIP3 1789 TIP3 OH2 OT -0.834000 15.9994 0 + 29632 TIP3 1789 TIP3 H1 HT 0.417000 1.00800 0 + 29633 TIP3 1789 TIP3 H2 HT 0.417000 1.00800 0 + 29634 TIP3 1790 TIP3 OH2 OT -0.834000 15.9994 0 + 29635 TIP3 1790 TIP3 H1 HT 0.417000 1.00800 0 + 29636 TIP3 1790 TIP3 H2 HT 0.417000 1.00800 0 + 29637 TIP3 1791 TIP3 OH2 OT -0.834000 15.9994 0 + 29638 TIP3 1791 TIP3 H1 HT 0.417000 1.00800 0 + 29639 TIP3 1791 TIP3 H2 HT 0.417000 1.00800 0 + 29640 TIP3 1792 TIP3 OH2 OT -0.834000 15.9994 0 + 29641 TIP3 1792 TIP3 H1 HT 0.417000 1.00800 0 + 29642 TIP3 1792 TIP3 H2 HT 0.417000 1.00800 0 + 29643 TIP3 1793 TIP3 OH2 OT -0.834000 15.9994 0 + 29644 TIP3 1793 TIP3 H1 HT 0.417000 1.00800 0 + 29645 TIP3 1793 TIP3 H2 HT 0.417000 1.00800 0 + 29646 TIP3 1794 TIP3 OH2 OT -0.834000 15.9994 0 + 29647 TIP3 1794 TIP3 H1 HT 0.417000 1.00800 0 + 29648 TIP3 1794 TIP3 H2 HT 0.417000 1.00800 0 + 29649 TIP3 1795 TIP3 OH2 OT -0.834000 15.9994 0 + 29650 TIP3 1795 TIP3 H1 HT 0.417000 1.00800 0 + 29651 TIP3 1795 TIP3 H2 HT 0.417000 1.00800 0 + 29652 TIP3 1796 TIP3 OH2 OT -0.834000 15.9994 0 + 29653 TIP3 1796 TIP3 H1 HT 0.417000 1.00800 0 + 29654 TIP3 1796 TIP3 H2 HT 0.417000 1.00800 0 + 29655 TIP3 1797 TIP3 OH2 OT -0.834000 15.9994 0 + 29656 TIP3 1797 TIP3 H1 HT 0.417000 1.00800 0 + 29657 TIP3 1797 TIP3 H2 HT 0.417000 1.00800 0 + 29658 TIP3 1798 TIP3 OH2 OT -0.834000 15.9994 0 + 29659 TIP3 1798 TIP3 H1 HT 0.417000 1.00800 0 + 29660 TIP3 1798 TIP3 H2 HT 0.417000 1.00800 0 + 29661 TIP3 1799 TIP3 OH2 OT -0.834000 15.9994 0 + 29662 TIP3 1799 TIP3 H1 HT 0.417000 1.00800 0 + 29663 TIP3 1799 TIP3 H2 HT 0.417000 1.00800 0 + 29664 TIP3 1800 TIP3 OH2 OT -0.834000 15.9994 0 + 29665 TIP3 1800 TIP3 H1 HT 0.417000 1.00800 0 + 29666 TIP3 1800 TIP3 H2 HT 0.417000 1.00800 0 + 29667 TIP3 1801 TIP3 OH2 OT -0.834000 15.9994 0 + 29668 TIP3 1801 TIP3 H1 HT 0.417000 1.00800 0 + 29669 TIP3 1801 TIP3 H2 HT 0.417000 1.00800 0 + 29670 TIP3 1802 TIP3 OH2 OT -0.834000 15.9994 0 + 29671 TIP3 1802 TIP3 H1 HT 0.417000 1.00800 0 + 29672 TIP3 1802 TIP3 H2 HT 0.417000 1.00800 0 + 29673 TIP3 1803 TIP3 OH2 OT -0.834000 15.9994 0 + 29674 TIP3 1803 TIP3 H1 HT 0.417000 1.00800 0 + 29675 TIP3 1803 TIP3 H2 HT 0.417000 1.00800 0 + 29676 TIP3 1804 TIP3 OH2 OT -0.834000 15.9994 0 + 29677 TIP3 1804 TIP3 H1 HT 0.417000 1.00800 0 + 29678 TIP3 1804 TIP3 H2 HT 0.417000 1.00800 0 + 29679 TIP3 1805 TIP3 OH2 OT -0.834000 15.9994 0 + 29680 TIP3 1805 TIP3 H1 HT 0.417000 1.00800 0 + 29681 TIP3 1805 TIP3 H2 HT 0.417000 1.00800 0 + 29682 TIP3 1806 TIP3 OH2 OT -0.834000 15.9994 0 + 29683 TIP3 1806 TIP3 H1 HT 0.417000 1.00800 0 + 29684 TIP3 1806 TIP3 H2 HT 0.417000 1.00800 0 + 29685 TIP3 1807 TIP3 OH2 OT -0.834000 15.9994 0 + 29686 TIP3 1807 TIP3 H1 HT 0.417000 1.00800 0 + 29687 TIP3 1807 TIP3 H2 HT 0.417000 1.00800 0 + 29688 TIP3 1808 TIP3 OH2 OT -0.834000 15.9994 0 + 29689 TIP3 1808 TIP3 H1 HT 0.417000 1.00800 0 + 29690 TIP3 1808 TIP3 H2 HT 0.417000 1.00800 0 + 29691 TIP3 1809 TIP3 OH2 OT -0.834000 15.9994 0 + 29692 TIP3 1809 TIP3 H1 HT 0.417000 1.00800 0 + 29693 TIP3 1809 TIP3 H2 HT 0.417000 1.00800 0 + 29694 TIP3 1810 TIP3 OH2 OT -0.834000 15.9994 0 + 29695 TIP3 1810 TIP3 H1 HT 0.417000 1.00800 0 + 29696 TIP3 1810 TIP3 H2 HT 0.417000 1.00800 0 + 29697 TIP3 1811 TIP3 OH2 OT -0.834000 15.9994 0 + 29698 TIP3 1811 TIP3 H1 HT 0.417000 1.00800 0 + 29699 TIP3 1811 TIP3 H2 HT 0.417000 1.00800 0 + 29700 TIP3 1812 TIP3 OH2 OT -0.834000 15.9994 0 + 29701 TIP3 1812 TIP3 H1 HT 0.417000 1.00800 0 + 29702 TIP3 1812 TIP3 H2 HT 0.417000 1.00800 0 + 29703 TIP3 1813 TIP3 OH2 OT -0.834000 15.9994 0 + 29704 TIP3 1813 TIP3 H1 HT 0.417000 1.00800 0 + 29705 TIP3 1813 TIP3 H2 HT 0.417000 1.00800 0 + 29706 TIP3 1814 TIP3 OH2 OT -0.834000 15.9994 0 + 29707 TIP3 1814 TIP3 H1 HT 0.417000 1.00800 0 + 29708 TIP3 1814 TIP3 H2 HT 0.417000 1.00800 0 + 29709 TIP3 1815 TIP3 OH2 OT -0.834000 15.9994 0 + 29710 TIP3 1815 TIP3 H1 HT 0.417000 1.00800 0 + 29711 TIP3 1815 TIP3 H2 HT 0.417000 1.00800 0 + 29712 TIP3 1816 TIP3 OH2 OT -0.834000 15.9994 0 + 29713 TIP3 1816 TIP3 H1 HT 0.417000 1.00800 0 + 29714 TIP3 1816 TIP3 H2 HT 0.417000 1.00800 0 + 29715 TIP3 1817 TIP3 OH2 OT -0.834000 15.9994 0 + 29716 TIP3 1817 TIP3 H1 HT 0.417000 1.00800 0 + 29717 TIP3 1817 TIP3 H2 HT 0.417000 1.00800 0 + 29718 TIP3 1818 TIP3 OH2 OT -0.834000 15.9994 0 + 29719 TIP3 1818 TIP3 H1 HT 0.417000 1.00800 0 + 29720 TIP3 1818 TIP3 H2 HT 0.417000 1.00800 0 + 29721 TIP3 1819 TIP3 OH2 OT -0.834000 15.9994 0 + 29722 TIP3 1819 TIP3 H1 HT 0.417000 1.00800 0 + 29723 TIP3 1819 TIP3 H2 HT 0.417000 1.00800 0 + 29724 TIP3 1820 TIP3 OH2 OT -0.834000 15.9994 0 + 29725 TIP3 1820 TIP3 H1 HT 0.417000 1.00800 0 + 29726 TIP3 1820 TIP3 H2 HT 0.417000 1.00800 0 + 29727 TIP3 1821 TIP3 OH2 OT -0.834000 15.9994 0 + 29728 TIP3 1821 TIP3 H1 HT 0.417000 1.00800 0 + 29729 TIP3 1821 TIP3 H2 HT 0.417000 1.00800 0 + 29730 TIP3 1822 TIP3 OH2 OT -0.834000 15.9994 0 + 29731 TIP3 1822 TIP3 H1 HT 0.417000 1.00800 0 + 29732 TIP3 1822 TIP3 H2 HT 0.417000 1.00800 0 + 29733 TIP3 1823 TIP3 OH2 OT -0.834000 15.9994 0 + 29734 TIP3 1823 TIP3 H1 HT 0.417000 1.00800 0 + 29735 TIP3 1823 TIP3 H2 HT 0.417000 1.00800 0 + 29736 TIP3 1824 TIP3 OH2 OT -0.834000 15.9994 0 + 29737 TIP3 1824 TIP3 H1 HT 0.417000 1.00800 0 + 29738 TIP3 1824 TIP3 H2 HT 0.417000 1.00800 0 + 29739 TIP3 1825 TIP3 OH2 OT -0.834000 15.9994 0 + 29740 TIP3 1825 TIP3 H1 HT 0.417000 1.00800 0 + 29741 TIP3 1825 TIP3 H2 HT 0.417000 1.00800 0 + 29742 TIP3 1826 TIP3 OH2 OT -0.834000 15.9994 0 + 29743 TIP3 1826 TIP3 H1 HT 0.417000 1.00800 0 + 29744 TIP3 1826 TIP3 H2 HT 0.417000 1.00800 0 + 29745 TIP3 1827 TIP3 OH2 OT -0.834000 15.9994 0 + 29746 TIP3 1827 TIP3 H1 HT 0.417000 1.00800 0 + 29747 TIP3 1827 TIP3 H2 HT 0.417000 1.00800 0 + 29748 TIP3 1828 TIP3 OH2 OT -0.834000 15.9994 0 + 29749 TIP3 1828 TIP3 H1 HT 0.417000 1.00800 0 + 29750 TIP3 1828 TIP3 H2 HT 0.417000 1.00800 0 + 29751 TIP3 1829 TIP3 OH2 OT -0.834000 15.9994 0 + 29752 TIP3 1829 TIP3 H1 HT 0.417000 1.00800 0 + 29753 TIP3 1829 TIP3 H2 HT 0.417000 1.00800 0 + 29754 TIP3 1830 TIP3 OH2 OT -0.834000 15.9994 0 + 29755 TIP3 1830 TIP3 H1 HT 0.417000 1.00800 0 + 29756 TIP3 1830 TIP3 H2 HT 0.417000 1.00800 0 + 29757 TIP3 1831 TIP3 OH2 OT -0.834000 15.9994 0 + 29758 TIP3 1831 TIP3 H1 HT 0.417000 1.00800 0 + 29759 TIP3 1831 TIP3 H2 HT 0.417000 1.00800 0 + 29760 TIP3 1832 TIP3 OH2 OT -0.834000 15.9994 0 + 29761 TIP3 1832 TIP3 H1 HT 0.417000 1.00800 0 + 29762 TIP3 1832 TIP3 H2 HT 0.417000 1.00800 0 + 29763 TIP3 1833 TIP3 OH2 OT -0.834000 15.9994 0 + 29764 TIP3 1833 TIP3 H1 HT 0.417000 1.00800 0 + 29765 TIP3 1833 TIP3 H2 HT 0.417000 1.00800 0 + 29766 TIP3 1834 TIP3 OH2 OT -0.834000 15.9994 0 + 29767 TIP3 1834 TIP3 H1 HT 0.417000 1.00800 0 + 29768 TIP3 1834 TIP3 H2 HT 0.417000 1.00800 0 + 29769 TIP3 1835 TIP3 OH2 OT -0.834000 15.9994 0 + 29770 TIP3 1835 TIP3 H1 HT 0.417000 1.00800 0 + 29771 TIP3 1835 TIP3 H2 HT 0.417000 1.00800 0 + 29772 TIP3 1836 TIP3 OH2 OT -0.834000 15.9994 0 + 29773 TIP3 1836 TIP3 H1 HT 0.417000 1.00800 0 + 29774 TIP3 1836 TIP3 H2 HT 0.417000 1.00800 0 + 29775 TIP3 1837 TIP3 OH2 OT -0.834000 15.9994 0 + 29776 TIP3 1837 TIP3 H1 HT 0.417000 1.00800 0 + 29777 TIP3 1837 TIP3 H2 HT 0.417000 1.00800 0 + 29778 TIP3 1838 TIP3 OH2 OT -0.834000 15.9994 0 + 29779 TIP3 1838 TIP3 H1 HT 0.417000 1.00800 0 + 29780 TIP3 1838 TIP3 H2 HT 0.417000 1.00800 0 + 29781 TIP3 1839 TIP3 OH2 OT -0.834000 15.9994 0 + 29782 TIP3 1839 TIP3 H1 HT 0.417000 1.00800 0 + 29783 TIP3 1839 TIP3 H2 HT 0.417000 1.00800 0 + 29784 TIP3 1840 TIP3 OH2 OT -0.834000 15.9994 0 + 29785 TIP3 1840 TIP3 H1 HT 0.417000 1.00800 0 + 29786 TIP3 1840 TIP3 H2 HT 0.417000 1.00800 0 + 29787 TIP3 1841 TIP3 OH2 OT -0.834000 15.9994 0 + 29788 TIP3 1841 TIP3 H1 HT 0.417000 1.00800 0 + 29789 TIP3 1841 TIP3 H2 HT 0.417000 1.00800 0 + 29790 TIP3 1842 TIP3 OH2 OT -0.834000 15.9994 0 + 29791 TIP3 1842 TIP3 H1 HT 0.417000 1.00800 0 + 29792 TIP3 1842 TIP3 H2 HT 0.417000 1.00800 0 + 29793 TIP3 1843 TIP3 OH2 OT -0.834000 15.9994 0 + 29794 TIP3 1843 TIP3 H1 HT 0.417000 1.00800 0 + 29795 TIP3 1843 TIP3 H2 HT 0.417000 1.00800 0 + 29796 TIP3 1844 TIP3 OH2 OT -0.834000 15.9994 0 + 29797 TIP3 1844 TIP3 H1 HT 0.417000 1.00800 0 + 29798 TIP3 1844 TIP3 H2 HT 0.417000 1.00800 0 + 29799 TIP3 1845 TIP3 OH2 OT -0.834000 15.9994 0 + 29800 TIP3 1845 TIP3 H1 HT 0.417000 1.00800 0 + 29801 TIP3 1845 TIP3 H2 HT 0.417000 1.00800 0 + 29802 TIP3 1846 TIP3 OH2 OT -0.834000 15.9994 0 + 29803 TIP3 1846 TIP3 H1 HT 0.417000 1.00800 0 + 29804 TIP3 1846 TIP3 H2 HT 0.417000 1.00800 0 + 29805 TIP3 1847 TIP3 OH2 OT -0.834000 15.9994 0 + 29806 TIP3 1847 TIP3 H1 HT 0.417000 1.00800 0 + 29807 TIP3 1847 TIP3 H2 HT 0.417000 1.00800 0 + 29808 TIP3 1848 TIP3 OH2 OT -0.834000 15.9994 0 + 29809 TIP3 1848 TIP3 H1 HT 0.417000 1.00800 0 + 29810 TIP3 1848 TIP3 H2 HT 0.417000 1.00800 0 + 29811 TIP3 1849 TIP3 OH2 OT -0.834000 15.9994 0 + 29812 TIP3 1849 TIP3 H1 HT 0.417000 1.00800 0 + 29813 TIP3 1849 TIP3 H2 HT 0.417000 1.00800 0 + 29814 TIP3 1850 TIP3 OH2 OT -0.834000 15.9994 0 + 29815 TIP3 1850 TIP3 H1 HT 0.417000 1.00800 0 + 29816 TIP3 1850 TIP3 H2 HT 0.417000 1.00800 0 + 29817 TIP3 1851 TIP3 OH2 OT -0.834000 15.9994 0 + 29818 TIP3 1851 TIP3 H1 HT 0.417000 1.00800 0 + 29819 TIP3 1851 TIP3 H2 HT 0.417000 1.00800 0 + 29820 TIP3 1852 TIP3 OH2 OT -0.834000 15.9994 0 + 29821 TIP3 1852 TIP3 H1 HT 0.417000 1.00800 0 + 29822 TIP3 1852 TIP3 H2 HT 0.417000 1.00800 0 + 29823 TIP3 1853 TIP3 OH2 OT -0.834000 15.9994 0 + 29824 TIP3 1853 TIP3 H1 HT 0.417000 1.00800 0 + 29825 TIP3 1853 TIP3 H2 HT 0.417000 1.00800 0 + 29826 TIP3 1854 TIP3 OH2 OT -0.834000 15.9994 0 + 29827 TIP3 1854 TIP3 H1 HT 0.417000 1.00800 0 + 29828 TIP3 1854 TIP3 H2 HT 0.417000 1.00800 0 + 29829 TIP3 1855 TIP3 OH2 OT -0.834000 15.9994 0 + 29830 TIP3 1855 TIP3 H1 HT 0.417000 1.00800 0 + 29831 TIP3 1855 TIP3 H2 HT 0.417000 1.00800 0 + 29832 TIP3 1856 TIP3 OH2 OT -0.834000 15.9994 0 + 29833 TIP3 1856 TIP3 H1 HT 0.417000 1.00800 0 + 29834 TIP3 1856 TIP3 H2 HT 0.417000 1.00800 0 + 29835 TIP3 1857 TIP3 OH2 OT -0.834000 15.9994 0 + 29836 TIP3 1857 TIP3 H1 HT 0.417000 1.00800 0 + 29837 TIP3 1857 TIP3 H2 HT 0.417000 1.00800 0 + 29838 TIP3 1858 TIP3 OH2 OT -0.834000 15.9994 0 + 29839 TIP3 1858 TIP3 H1 HT 0.417000 1.00800 0 + 29840 TIP3 1858 TIP3 H2 HT 0.417000 1.00800 0 + 29841 TIP3 1859 TIP3 OH2 OT -0.834000 15.9994 0 + 29842 TIP3 1859 TIP3 H1 HT 0.417000 1.00800 0 + 29843 TIP3 1859 TIP3 H2 HT 0.417000 1.00800 0 + 29844 TIP3 1860 TIP3 OH2 OT -0.834000 15.9994 0 + 29845 TIP3 1860 TIP3 H1 HT 0.417000 1.00800 0 + 29846 TIP3 1860 TIP3 H2 HT 0.417000 1.00800 0 + 29847 TIP3 1861 TIP3 OH2 OT -0.834000 15.9994 0 + 29848 TIP3 1861 TIP3 H1 HT 0.417000 1.00800 0 + 29849 TIP3 1861 TIP3 H2 HT 0.417000 1.00800 0 + 29850 TIP3 1862 TIP3 OH2 OT -0.834000 15.9994 0 + 29851 TIP3 1862 TIP3 H1 HT 0.417000 1.00800 0 + 29852 TIP3 1862 TIP3 H2 HT 0.417000 1.00800 0 + 29853 TIP3 1863 TIP3 OH2 OT -0.834000 15.9994 0 + 29854 TIP3 1863 TIP3 H1 HT 0.417000 1.00800 0 + 29855 TIP3 1863 TIP3 H2 HT 0.417000 1.00800 0 + 29856 TIP3 1864 TIP3 OH2 OT -0.834000 15.9994 0 + 29857 TIP3 1864 TIP3 H1 HT 0.417000 1.00800 0 + 29858 TIP3 1864 TIP3 H2 HT 0.417000 1.00800 0 + 29859 TIP3 1865 TIP3 OH2 OT -0.834000 15.9994 0 + 29860 TIP3 1865 TIP3 H1 HT 0.417000 1.00800 0 + 29861 TIP3 1865 TIP3 H2 HT 0.417000 1.00800 0 + 29862 TIP3 1866 TIP3 OH2 OT -0.834000 15.9994 0 + 29863 TIP3 1866 TIP3 H1 HT 0.417000 1.00800 0 + 29864 TIP3 1866 TIP3 H2 HT 0.417000 1.00800 0 + 29865 TIP3 1867 TIP3 OH2 OT -0.834000 15.9994 0 + 29866 TIP3 1867 TIP3 H1 HT 0.417000 1.00800 0 + 29867 TIP3 1867 TIP3 H2 HT 0.417000 1.00800 0 + 29868 TIP3 1868 TIP3 OH2 OT -0.834000 15.9994 0 + 29869 TIP3 1868 TIP3 H1 HT 0.417000 1.00800 0 + 29870 TIP3 1868 TIP3 H2 HT 0.417000 1.00800 0 + 29871 TIP3 1869 TIP3 OH2 OT -0.834000 15.9994 0 + 29872 TIP3 1869 TIP3 H1 HT 0.417000 1.00800 0 + 29873 TIP3 1869 TIP3 H2 HT 0.417000 1.00800 0 + 29874 TIP3 1870 TIP3 OH2 OT -0.834000 15.9994 0 + 29875 TIP3 1870 TIP3 H1 HT 0.417000 1.00800 0 + 29876 TIP3 1870 TIP3 H2 HT 0.417000 1.00800 0 + 29877 TIP3 1871 TIP3 OH2 OT -0.834000 15.9994 0 + 29878 TIP3 1871 TIP3 H1 HT 0.417000 1.00800 0 + 29879 TIP3 1871 TIP3 H2 HT 0.417000 1.00800 0 + 29880 TIP3 1872 TIP3 OH2 OT -0.834000 15.9994 0 + 29881 TIP3 1872 TIP3 H1 HT 0.417000 1.00800 0 + 29882 TIP3 1872 TIP3 H2 HT 0.417000 1.00800 0 + 29883 TIP3 1873 TIP3 OH2 OT -0.834000 15.9994 0 + 29884 TIP3 1873 TIP3 H1 HT 0.417000 1.00800 0 + 29885 TIP3 1873 TIP3 H2 HT 0.417000 1.00800 0 + 29886 TIP3 1874 TIP3 OH2 OT -0.834000 15.9994 0 + 29887 TIP3 1874 TIP3 H1 HT 0.417000 1.00800 0 + 29888 TIP3 1874 TIP3 H2 HT 0.417000 1.00800 0 + 29889 TIP3 1875 TIP3 OH2 OT -0.834000 15.9994 0 + 29890 TIP3 1875 TIP3 H1 HT 0.417000 1.00800 0 + 29891 TIP3 1875 TIP3 H2 HT 0.417000 1.00800 0 + 29892 TIP3 1876 TIP3 OH2 OT -0.834000 15.9994 0 + 29893 TIP3 1876 TIP3 H1 HT 0.417000 1.00800 0 + 29894 TIP3 1876 TIP3 H2 HT 0.417000 1.00800 0 + 29895 TIP3 1877 TIP3 OH2 OT -0.834000 15.9994 0 + 29896 TIP3 1877 TIP3 H1 HT 0.417000 1.00800 0 + 29897 TIP3 1877 TIP3 H2 HT 0.417000 1.00800 0 + 29898 TIP3 1878 TIP3 OH2 OT -0.834000 15.9994 0 + 29899 TIP3 1878 TIP3 H1 HT 0.417000 1.00800 0 + 29900 TIP3 1878 TIP3 H2 HT 0.417000 1.00800 0 + 29901 TIP3 1879 TIP3 OH2 OT -0.834000 15.9994 0 + 29902 TIP3 1879 TIP3 H1 HT 0.417000 1.00800 0 + 29903 TIP3 1879 TIP3 H2 HT 0.417000 1.00800 0 + 29904 TIP3 1880 TIP3 OH2 OT -0.834000 15.9994 0 + 29905 TIP3 1880 TIP3 H1 HT 0.417000 1.00800 0 + 29906 TIP3 1880 TIP3 H2 HT 0.417000 1.00800 0 + 29907 TIP3 1881 TIP3 OH2 OT -0.834000 15.9994 0 + 29908 TIP3 1881 TIP3 H1 HT 0.417000 1.00800 0 + 29909 TIP3 1881 TIP3 H2 HT 0.417000 1.00800 0 + 29910 TIP3 1882 TIP3 OH2 OT -0.834000 15.9994 0 + 29911 TIP3 1882 TIP3 H1 HT 0.417000 1.00800 0 + 29912 TIP3 1882 TIP3 H2 HT 0.417000 1.00800 0 + 29913 TIP3 1883 TIP3 OH2 OT -0.834000 15.9994 0 + 29914 TIP3 1883 TIP3 H1 HT 0.417000 1.00800 0 + 29915 TIP3 1883 TIP3 H2 HT 0.417000 1.00800 0 + 29916 TIP3 1884 TIP3 OH2 OT -0.834000 15.9994 0 + 29917 TIP3 1884 TIP3 H1 HT 0.417000 1.00800 0 + 29918 TIP3 1884 TIP3 H2 HT 0.417000 1.00800 0 + 29919 TIP3 1885 TIP3 OH2 OT -0.834000 15.9994 0 + 29920 TIP3 1885 TIP3 H1 HT 0.417000 1.00800 0 + 29921 TIP3 1885 TIP3 H2 HT 0.417000 1.00800 0 + 29922 TIP3 1886 TIP3 OH2 OT -0.834000 15.9994 0 + 29923 TIP3 1886 TIP3 H1 HT 0.417000 1.00800 0 + 29924 TIP3 1886 TIP3 H2 HT 0.417000 1.00800 0 + 29925 TIP3 1887 TIP3 OH2 OT -0.834000 15.9994 0 + 29926 TIP3 1887 TIP3 H1 HT 0.417000 1.00800 0 + 29927 TIP3 1887 TIP3 H2 HT 0.417000 1.00800 0 + 29928 TIP3 1888 TIP3 OH2 OT -0.834000 15.9994 0 + 29929 TIP3 1888 TIP3 H1 HT 0.417000 1.00800 0 + 29930 TIP3 1888 TIP3 H2 HT 0.417000 1.00800 0 + 29931 TIP3 1889 TIP3 OH2 OT -0.834000 15.9994 0 + 29932 TIP3 1889 TIP3 H1 HT 0.417000 1.00800 0 + 29933 TIP3 1889 TIP3 H2 HT 0.417000 1.00800 0 + 29934 TIP3 1890 TIP3 OH2 OT -0.834000 15.9994 0 + 29935 TIP3 1890 TIP3 H1 HT 0.417000 1.00800 0 + 29936 TIP3 1890 TIP3 H2 HT 0.417000 1.00800 0 + 29937 TIP3 1891 TIP3 OH2 OT -0.834000 15.9994 0 + 29938 TIP3 1891 TIP3 H1 HT 0.417000 1.00800 0 + 29939 TIP3 1891 TIP3 H2 HT 0.417000 1.00800 0 + 29940 TIP3 1892 TIP3 OH2 OT -0.834000 15.9994 0 + 29941 TIP3 1892 TIP3 H1 HT 0.417000 1.00800 0 + 29942 TIP3 1892 TIP3 H2 HT 0.417000 1.00800 0 + 29943 TIP3 1893 TIP3 OH2 OT -0.834000 15.9994 0 + 29944 TIP3 1893 TIP3 H1 HT 0.417000 1.00800 0 + 29945 TIP3 1893 TIP3 H2 HT 0.417000 1.00800 0 + 29946 TIP3 1894 TIP3 OH2 OT -0.834000 15.9994 0 + 29947 TIP3 1894 TIP3 H1 HT 0.417000 1.00800 0 + 29948 TIP3 1894 TIP3 H2 HT 0.417000 1.00800 0 + 29949 TIP3 1895 TIP3 OH2 OT -0.834000 15.9994 0 + 29950 TIP3 1895 TIP3 H1 HT 0.417000 1.00800 0 + 29951 TIP3 1895 TIP3 H2 HT 0.417000 1.00800 0 + 29952 TIP3 1896 TIP3 OH2 OT -0.834000 15.9994 0 + 29953 TIP3 1896 TIP3 H1 HT 0.417000 1.00800 0 + 29954 TIP3 1896 TIP3 H2 HT 0.417000 1.00800 0 + 29955 TIP3 1897 TIP3 OH2 OT -0.834000 15.9994 0 + 29956 TIP3 1897 TIP3 H1 HT 0.417000 1.00800 0 + 29957 TIP3 1897 TIP3 H2 HT 0.417000 1.00800 0 + 29958 TIP3 1898 TIP3 OH2 OT -0.834000 15.9994 0 + 29959 TIP3 1898 TIP3 H1 HT 0.417000 1.00800 0 + 29960 TIP3 1898 TIP3 H2 HT 0.417000 1.00800 0 + 29961 TIP3 1899 TIP3 OH2 OT -0.834000 15.9994 0 + 29962 TIP3 1899 TIP3 H1 HT 0.417000 1.00800 0 + 29963 TIP3 1899 TIP3 H2 HT 0.417000 1.00800 0 + 29964 TIP3 1900 TIP3 OH2 OT -0.834000 15.9994 0 + 29965 TIP3 1900 TIP3 H1 HT 0.417000 1.00800 0 + 29966 TIP3 1900 TIP3 H2 HT 0.417000 1.00800 0 + 29967 TIP3 1901 TIP3 OH2 OT -0.834000 15.9994 0 + 29968 TIP3 1901 TIP3 H1 HT 0.417000 1.00800 0 + 29969 TIP3 1901 TIP3 H2 HT 0.417000 1.00800 0 + 29970 TIP3 1902 TIP3 OH2 OT -0.834000 15.9994 0 + 29971 TIP3 1902 TIP3 H1 HT 0.417000 1.00800 0 + 29972 TIP3 1902 TIP3 H2 HT 0.417000 1.00800 0 + 29973 TIP3 1903 TIP3 OH2 OT -0.834000 15.9994 0 + 29974 TIP3 1903 TIP3 H1 HT 0.417000 1.00800 0 + 29975 TIP3 1903 TIP3 H2 HT 0.417000 1.00800 0 + 29976 TIP3 1904 TIP3 OH2 OT -0.834000 15.9994 0 + 29977 TIP3 1904 TIP3 H1 HT 0.417000 1.00800 0 + 29978 TIP3 1904 TIP3 H2 HT 0.417000 1.00800 0 + 29979 TIP3 1905 TIP3 OH2 OT -0.834000 15.9994 0 + 29980 TIP3 1905 TIP3 H1 HT 0.417000 1.00800 0 + 29981 TIP3 1905 TIP3 H2 HT 0.417000 1.00800 0 + 29982 TIP3 1906 TIP3 OH2 OT -0.834000 15.9994 0 + 29983 TIP3 1906 TIP3 H1 HT 0.417000 1.00800 0 + 29984 TIP3 1906 TIP3 H2 HT 0.417000 1.00800 0 + 29985 TIP3 1907 TIP3 OH2 OT -0.834000 15.9994 0 + 29986 TIP3 1907 TIP3 H1 HT 0.417000 1.00800 0 + 29987 TIP3 1907 TIP3 H2 HT 0.417000 1.00800 0 + 29988 TIP3 1908 TIP3 OH2 OT -0.834000 15.9994 0 + 29989 TIP3 1908 TIP3 H1 HT 0.417000 1.00800 0 + 29990 TIP3 1908 TIP3 H2 HT 0.417000 1.00800 0 + 29991 TIP3 1909 TIP3 OH2 OT -0.834000 15.9994 0 + 29992 TIP3 1909 TIP3 H1 HT 0.417000 1.00800 0 + 29993 TIP3 1909 TIP3 H2 HT 0.417000 1.00800 0 + 29994 TIP3 1910 TIP3 OH2 OT -0.834000 15.9994 0 + 29995 TIP3 1910 TIP3 H1 HT 0.417000 1.00800 0 + 29996 TIP3 1910 TIP3 H2 HT 0.417000 1.00800 0 + 29997 TIP3 1911 TIP3 OH2 OT -0.834000 15.9994 0 + 29998 TIP3 1911 TIP3 H1 HT 0.417000 1.00800 0 + 29999 TIP3 1911 TIP3 H2 HT 0.417000 1.00800 0 + 30000 TIP3 1912 TIP3 OH2 OT -0.834000 15.9994 0 + 30001 TIP3 1912 TIP3 H1 HT 0.417000 1.00800 0 + 30002 TIP3 1912 TIP3 H2 HT 0.417000 1.00800 0 + 30003 TIP3 1913 TIP3 OH2 OT -0.834000 15.9994 0 + 30004 TIP3 1913 TIP3 H1 HT 0.417000 1.00800 0 + 30005 TIP3 1913 TIP3 H2 HT 0.417000 1.00800 0 + 30006 TIP3 1914 TIP3 OH2 OT -0.834000 15.9994 0 + 30007 TIP3 1914 TIP3 H1 HT 0.417000 1.00800 0 + 30008 TIP3 1914 TIP3 H2 HT 0.417000 1.00800 0 + 30009 TIP3 1915 TIP3 OH2 OT -0.834000 15.9994 0 + 30010 TIP3 1915 TIP3 H1 HT 0.417000 1.00800 0 + 30011 TIP3 1915 TIP3 H2 HT 0.417000 1.00800 0 + 30012 TIP3 1916 TIP3 OH2 OT -0.834000 15.9994 0 + 30013 TIP3 1916 TIP3 H1 HT 0.417000 1.00800 0 + 30014 TIP3 1916 TIP3 H2 HT 0.417000 1.00800 0 + 30015 TIP3 1917 TIP3 OH2 OT -0.834000 15.9994 0 + 30016 TIP3 1917 TIP3 H1 HT 0.417000 1.00800 0 + 30017 TIP3 1917 TIP3 H2 HT 0.417000 1.00800 0 + 30018 TIP3 1918 TIP3 OH2 OT -0.834000 15.9994 0 + 30019 TIP3 1918 TIP3 H1 HT 0.417000 1.00800 0 + 30020 TIP3 1918 TIP3 H2 HT 0.417000 1.00800 0 + 30021 TIP3 1919 TIP3 OH2 OT -0.834000 15.9994 0 + 30022 TIP3 1919 TIP3 H1 HT 0.417000 1.00800 0 + 30023 TIP3 1919 TIP3 H2 HT 0.417000 1.00800 0 + 30024 TIP3 1920 TIP3 OH2 OT -0.834000 15.9994 0 + 30025 TIP3 1920 TIP3 H1 HT 0.417000 1.00800 0 + 30026 TIP3 1920 TIP3 H2 HT 0.417000 1.00800 0 + 30027 TIP3 1921 TIP3 OH2 OT -0.834000 15.9994 0 + 30028 TIP3 1921 TIP3 H1 HT 0.417000 1.00800 0 + 30029 TIP3 1921 TIP3 H2 HT 0.417000 1.00800 0 + 30030 TIP3 1922 TIP3 OH2 OT -0.834000 15.9994 0 + 30031 TIP3 1922 TIP3 H1 HT 0.417000 1.00800 0 + 30032 TIP3 1922 TIP3 H2 HT 0.417000 1.00800 0 + 30033 TIP3 1923 TIP3 OH2 OT -0.834000 15.9994 0 + 30034 TIP3 1923 TIP3 H1 HT 0.417000 1.00800 0 + 30035 TIP3 1923 TIP3 H2 HT 0.417000 1.00800 0 + 30036 TIP3 1924 TIP3 OH2 OT -0.834000 15.9994 0 + 30037 TIP3 1924 TIP3 H1 HT 0.417000 1.00800 0 + 30038 TIP3 1924 TIP3 H2 HT 0.417000 1.00800 0 + 30039 TIP3 1925 TIP3 OH2 OT -0.834000 15.9994 0 + 30040 TIP3 1925 TIP3 H1 HT 0.417000 1.00800 0 + 30041 TIP3 1925 TIP3 H2 HT 0.417000 1.00800 0 + 30042 TIP3 1926 TIP3 OH2 OT -0.834000 15.9994 0 + 30043 TIP3 1926 TIP3 H1 HT 0.417000 1.00800 0 + 30044 TIP3 1926 TIP3 H2 HT 0.417000 1.00800 0 + 30045 TIP3 1927 TIP3 OH2 OT -0.834000 15.9994 0 + 30046 TIP3 1927 TIP3 H1 HT 0.417000 1.00800 0 + 30047 TIP3 1927 TIP3 H2 HT 0.417000 1.00800 0 + 30048 TIP3 1928 TIP3 OH2 OT -0.834000 15.9994 0 + 30049 TIP3 1928 TIP3 H1 HT 0.417000 1.00800 0 + 30050 TIP3 1928 TIP3 H2 HT 0.417000 1.00800 0 + 30051 TIP3 1929 TIP3 OH2 OT -0.834000 15.9994 0 + 30052 TIP3 1929 TIP3 H1 HT 0.417000 1.00800 0 + 30053 TIP3 1929 TIP3 H2 HT 0.417000 1.00800 0 + 30054 TIP3 1930 TIP3 OH2 OT -0.834000 15.9994 0 + 30055 TIP3 1930 TIP3 H1 HT 0.417000 1.00800 0 + 30056 TIP3 1930 TIP3 H2 HT 0.417000 1.00800 0 + 30057 TIP3 1931 TIP3 OH2 OT -0.834000 15.9994 0 + 30058 TIP3 1931 TIP3 H1 HT 0.417000 1.00800 0 + 30059 TIP3 1931 TIP3 H2 HT 0.417000 1.00800 0 + 30060 TIP3 1932 TIP3 OH2 OT -0.834000 15.9994 0 + 30061 TIP3 1932 TIP3 H1 HT 0.417000 1.00800 0 + 30062 TIP3 1932 TIP3 H2 HT 0.417000 1.00800 0 + 30063 TIP3 1933 TIP3 OH2 OT -0.834000 15.9994 0 + 30064 TIP3 1933 TIP3 H1 HT 0.417000 1.00800 0 + 30065 TIP3 1933 TIP3 H2 HT 0.417000 1.00800 0 + 30066 TIP3 1934 TIP3 OH2 OT -0.834000 15.9994 0 + 30067 TIP3 1934 TIP3 H1 HT 0.417000 1.00800 0 + 30068 TIP3 1934 TIP3 H2 HT 0.417000 1.00800 0 + 30069 TIP3 1935 TIP3 OH2 OT -0.834000 15.9994 0 + 30070 TIP3 1935 TIP3 H1 HT 0.417000 1.00800 0 + 30071 TIP3 1935 TIP3 H2 HT 0.417000 1.00800 0 + 30072 TIP3 1936 TIP3 OH2 OT -0.834000 15.9994 0 + 30073 TIP3 1936 TIP3 H1 HT 0.417000 1.00800 0 + 30074 TIP3 1936 TIP3 H2 HT 0.417000 1.00800 0 + 30075 TIP3 1937 TIP3 OH2 OT -0.834000 15.9994 0 + 30076 TIP3 1937 TIP3 H1 HT 0.417000 1.00800 0 + 30077 TIP3 1937 TIP3 H2 HT 0.417000 1.00800 0 + 30078 TIP3 1938 TIP3 OH2 OT -0.834000 15.9994 0 + 30079 TIP3 1938 TIP3 H1 HT 0.417000 1.00800 0 + 30080 TIP3 1938 TIP3 H2 HT 0.417000 1.00800 0 + 30081 TIP3 1939 TIP3 OH2 OT -0.834000 15.9994 0 + 30082 TIP3 1939 TIP3 H1 HT 0.417000 1.00800 0 + 30083 TIP3 1939 TIP3 H2 HT 0.417000 1.00800 0 + 30084 TIP3 1940 TIP3 OH2 OT -0.834000 15.9994 0 + 30085 TIP3 1940 TIP3 H1 HT 0.417000 1.00800 0 + 30086 TIP3 1940 TIP3 H2 HT 0.417000 1.00800 0 + 30087 TIP3 1941 TIP3 OH2 OT -0.834000 15.9994 0 + 30088 TIP3 1941 TIP3 H1 HT 0.417000 1.00800 0 + 30089 TIP3 1941 TIP3 H2 HT 0.417000 1.00800 0 + 30090 TIP3 1942 TIP3 OH2 OT -0.834000 15.9994 0 + 30091 TIP3 1942 TIP3 H1 HT 0.417000 1.00800 0 + 30092 TIP3 1942 TIP3 H2 HT 0.417000 1.00800 0 + 30093 TIP3 1943 TIP3 OH2 OT -0.834000 15.9994 0 + 30094 TIP3 1943 TIP3 H1 HT 0.417000 1.00800 0 + 30095 TIP3 1943 TIP3 H2 HT 0.417000 1.00800 0 + 30096 TIP3 1944 TIP3 OH2 OT -0.834000 15.9994 0 + 30097 TIP3 1944 TIP3 H1 HT 0.417000 1.00800 0 + 30098 TIP3 1944 TIP3 H2 HT 0.417000 1.00800 0 + 30099 TIP3 1945 TIP3 OH2 OT -0.834000 15.9994 0 + 30100 TIP3 1945 TIP3 H1 HT 0.417000 1.00800 0 + 30101 TIP3 1945 TIP3 H2 HT 0.417000 1.00800 0 + 30102 TIP3 1946 TIP3 OH2 OT -0.834000 15.9994 0 + 30103 TIP3 1946 TIP3 H1 HT 0.417000 1.00800 0 + 30104 TIP3 1946 TIP3 H2 HT 0.417000 1.00800 0 + 30105 TIP3 1947 TIP3 OH2 OT -0.834000 15.9994 0 + 30106 TIP3 1947 TIP3 H1 HT 0.417000 1.00800 0 + 30107 TIP3 1947 TIP3 H2 HT 0.417000 1.00800 0 + 30108 TIP3 1948 TIP3 OH2 OT -0.834000 15.9994 0 + 30109 TIP3 1948 TIP3 H1 HT 0.417000 1.00800 0 + 30110 TIP3 1948 TIP3 H2 HT 0.417000 1.00800 0 + 30111 TIP3 1949 TIP3 OH2 OT -0.834000 15.9994 0 + 30112 TIP3 1949 TIP3 H1 HT 0.417000 1.00800 0 + 30113 TIP3 1949 TIP3 H2 HT 0.417000 1.00800 0 + 30114 TIP3 1950 TIP3 OH2 OT -0.834000 15.9994 0 + 30115 TIP3 1950 TIP3 H1 HT 0.417000 1.00800 0 + 30116 TIP3 1950 TIP3 H2 HT 0.417000 1.00800 0 + 30117 TIP3 1951 TIP3 OH2 OT -0.834000 15.9994 0 + 30118 TIP3 1951 TIP3 H1 HT 0.417000 1.00800 0 + 30119 TIP3 1951 TIP3 H2 HT 0.417000 1.00800 0 + 30120 TIP3 1952 TIP3 OH2 OT -0.834000 15.9994 0 + 30121 TIP3 1952 TIP3 H1 HT 0.417000 1.00800 0 + 30122 TIP3 1952 TIP3 H2 HT 0.417000 1.00800 0 + 30123 TIP3 1953 TIP3 OH2 OT -0.834000 15.9994 0 + 30124 TIP3 1953 TIP3 H1 HT 0.417000 1.00800 0 + 30125 TIP3 1953 TIP3 H2 HT 0.417000 1.00800 0 + 30126 TIP3 1954 TIP3 OH2 OT -0.834000 15.9994 0 + 30127 TIP3 1954 TIP3 H1 HT 0.417000 1.00800 0 + 30128 TIP3 1954 TIP3 H2 HT 0.417000 1.00800 0 + 30129 TIP3 1955 TIP3 OH2 OT -0.834000 15.9994 0 + 30130 TIP3 1955 TIP3 H1 HT 0.417000 1.00800 0 + 30131 TIP3 1955 TIP3 H2 HT 0.417000 1.00800 0 + 30132 TIP3 1956 TIP3 OH2 OT -0.834000 15.9994 0 + 30133 TIP3 1956 TIP3 H1 HT 0.417000 1.00800 0 + 30134 TIP3 1956 TIP3 H2 HT 0.417000 1.00800 0 + 30135 TIP3 1957 TIP3 OH2 OT -0.834000 15.9994 0 + 30136 TIP3 1957 TIP3 H1 HT 0.417000 1.00800 0 + 30137 TIP3 1957 TIP3 H2 HT 0.417000 1.00800 0 + 30138 TIP3 1958 TIP3 OH2 OT -0.834000 15.9994 0 + 30139 TIP3 1958 TIP3 H1 HT 0.417000 1.00800 0 + 30140 TIP3 1958 TIP3 H2 HT 0.417000 1.00800 0 + 30141 TIP3 1959 TIP3 OH2 OT -0.834000 15.9994 0 + 30142 TIP3 1959 TIP3 H1 HT 0.417000 1.00800 0 + 30143 TIP3 1959 TIP3 H2 HT 0.417000 1.00800 0 + 30144 TIP3 1960 TIP3 OH2 OT -0.834000 15.9994 0 + 30145 TIP3 1960 TIP3 H1 HT 0.417000 1.00800 0 + 30146 TIP3 1960 TIP3 H2 HT 0.417000 1.00800 0 + 30147 TIP3 1961 TIP3 OH2 OT -0.834000 15.9994 0 + 30148 TIP3 1961 TIP3 H1 HT 0.417000 1.00800 0 + 30149 TIP3 1961 TIP3 H2 HT 0.417000 1.00800 0 + 30150 TIP3 1962 TIP3 OH2 OT -0.834000 15.9994 0 + 30151 TIP3 1962 TIP3 H1 HT 0.417000 1.00800 0 + 30152 TIP3 1962 TIP3 H2 HT 0.417000 1.00800 0 + 30153 TIP3 1963 TIP3 OH2 OT -0.834000 15.9994 0 + 30154 TIP3 1963 TIP3 H1 HT 0.417000 1.00800 0 + 30155 TIP3 1963 TIP3 H2 HT 0.417000 1.00800 0 + 30156 TIP3 1964 TIP3 OH2 OT -0.834000 15.9994 0 + 30157 TIP3 1964 TIP3 H1 HT 0.417000 1.00800 0 + 30158 TIP3 1964 TIP3 H2 HT 0.417000 1.00800 0 + 30159 TIP3 1965 TIP3 OH2 OT -0.834000 15.9994 0 + 30160 TIP3 1965 TIP3 H1 HT 0.417000 1.00800 0 + 30161 TIP3 1965 TIP3 H2 HT 0.417000 1.00800 0 + 30162 TIP3 1966 TIP3 OH2 OT -0.834000 15.9994 0 + 30163 TIP3 1966 TIP3 H1 HT 0.417000 1.00800 0 + 30164 TIP3 1966 TIP3 H2 HT 0.417000 1.00800 0 + 30165 TIP3 1967 TIP3 OH2 OT -0.834000 15.9994 0 + 30166 TIP3 1967 TIP3 H1 HT 0.417000 1.00800 0 + 30167 TIP3 1967 TIP3 H2 HT 0.417000 1.00800 0 + 30168 TIP3 1968 TIP3 OH2 OT -0.834000 15.9994 0 + 30169 TIP3 1968 TIP3 H1 HT 0.417000 1.00800 0 + 30170 TIP3 1968 TIP3 H2 HT 0.417000 1.00800 0 + 30171 TIP3 1969 TIP3 OH2 OT -0.834000 15.9994 0 + 30172 TIP3 1969 TIP3 H1 HT 0.417000 1.00800 0 + 30173 TIP3 1969 TIP3 H2 HT 0.417000 1.00800 0 + 30174 TIP3 1970 TIP3 OH2 OT -0.834000 15.9994 0 + 30175 TIP3 1970 TIP3 H1 HT 0.417000 1.00800 0 + 30176 TIP3 1970 TIP3 H2 HT 0.417000 1.00800 0 + 30177 TIP3 1971 TIP3 OH2 OT -0.834000 15.9994 0 + 30178 TIP3 1971 TIP3 H1 HT 0.417000 1.00800 0 + 30179 TIP3 1971 TIP3 H2 HT 0.417000 1.00800 0 + 30180 TIP3 1972 TIP3 OH2 OT -0.834000 15.9994 0 + 30181 TIP3 1972 TIP3 H1 HT 0.417000 1.00800 0 + 30182 TIP3 1972 TIP3 H2 HT 0.417000 1.00800 0 + 30183 TIP3 1973 TIP3 OH2 OT -0.834000 15.9994 0 + 30184 TIP3 1973 TIP3 H1 HT 0.417000 1.00800 0 + 30185 TIP3 1973 TIP3 H2 HT 0.417000 1.00800 0 + 30186 TIP3 1974 TIP3 OH2 OT -0.834000 15.9994 0 + 30187 TIP3 1974 TIP3 H1 HT 0.417000 1.00800 0 + 30188 TIP3 1974 TIP3 H2 HT 0.417000 1.00800 0 + 30189 TIP3 1975 TIP3 OH2 OT -0.834000 15.9994 0 + 30190 TIP3 1975 TIP3 H1 HT 0.417000 1.00800 0 + 30191 TIP3 1975 TIP3 H2 HT 0.417000 1.00800 0 + 30192 TIP3 1976 TIP3 OH2 OT -0.834000 15.9994 0 + 30193 TIP3 1976 TIP3 H1 HT 0.417000 1.00800 0 + 30194 TIP3 1976 TIP3 H2 HT 0.417000 1.00800 0 + 30195 TIP3 1977 TIP3 OH2 OT -0.834000 15.9994 0 + 30196 TIP3 1977 TIP3 H1 HT 0.417000 1.00800 0 + 30197 TIP3 1977 TIP3 H2 HT 0.417000 1.00800 0 + 30198 TIP3 1978 TIP3 OH2 OT -0.834000 15.9994 0 + 30199 TIP3 1978 TIP3 H1 HT 0.417000 1.00800 0 + 30200 TIP3 1978 TIP3 H2 HT 0.417000 1.00800 0 + 30201 TIP3 1979 TIP3 OH2 OT -0.834000 15.9994 0 + 30202 TIP3 1979 TIP3 H1 HT 0.417000 1.00800 0 + 30203 TIP3 1979 TIP3 H2 HT 0.417000 1.00800 0 + 30204 TIP3 1980 TIP3 OH2 OT -0.834000 15.9994 0 + 30205 TIP3 1980 TIP3 H1 HT 0.417000 1.00800 0 + 30206 TIP3 1980 TIP3 H2 HT 0.417000 1.00800 0 + 30207 TIP3 1981 TIP3 OH2 OT -0.834000 15.9994 0 + 30208 TIP3 1981 TIP3 H1 HT 0.417000 1.00800 0 + 30209 TIP3 1981 TIP3 H2 HT 0.417000 1.00800 0 + 30210 TIP3 1982 TIP3 OH2 OT -0.834000 15.9994 0 + 30211 TIP3 1982 TIP3 H1 HT 0.417000 1.00800 0 + 30212 TIP3 1982 TIP3 H2 HT 0.417000 1.00800 0 + 30213 TIP3 1983 TIP3 OH2 OT -0.834000 15.9994 0 + 30214 TIP3 1983 TIP3 H1 HT 0.417000 1.00800 0 + 30215 TIP3 1983 TIP3 H2 HT 0.417000 1.00800 0 + 30216 TIP3 1984 TIP3 OH2 OT -0.834000 15.9994 0 + 30217 TIP3 1984 TIP3 H1 HT 0.417000 1.00800 0 + 30218 TIP3 1984 TIP3 H2 HT 0.417000 1.00800 0 + 30219 TIP3 1985 TIP3 OH2 OT -0.834000 15.9994 0 + 30220 TIP3 1985 TIP3 H1 HT 0.417000 1.00800 0 + 30221 TIP3 1985 TIP3 H2 HT 0.417000 1.00800 0 + 30222 TIP3 1986 TIP3 OH2 OT -0.834000 15.9994 0 + 30223 TIP3 1986 TIP3 H1 HT 0.417000 1.00800 0 + 30224 TIP3 1986 TIP3 H2 HT 0.417000 1.00800 0 + 30225 TIP3 1987 TIP3 OH2 OT -0.834000 15.9994 0 + 30226 TIP3 1987 TIP3 H1 HT 0.417000 1.00800 0 + 30227 TIP3 1987 TIP3 H2 HT 0.417000 1.00800 0 + 30228 TIP3 1988 TIP3 OH2 OT -0.834000 15.9994 0 + 30229 TIP3 1988 TIP3 H1 HT 0.417000 1.00800 0 + 30230 TIP3 1988 TIP3 H2 HT 0.417000 1.00800 0 + 30231 TIP3 1989 TIP3 OH2 OT -0.834000 15.9994 0 + 30232 TIP3 1989 TIP3 H1 HT 0.417000 1.00800 0 + 30233 TIP3 1989 TIP3 H2 HT 0.417000 1.00800 0 + 30234 TIP3 1990 TIP3 OH2 OT -0.834000 15.9994 0 + 30235 TIP3 1990 TIP3 H1 HT 0.417000 1.00800 0 + 30236 TIP3 1990 TIP3 H2 HT 0.417000 1.00800 0 + 30237 TIP3 1991 TIP3 OH2 OT -0.834000 15.9994 0 + 30238 TIP3 1991 TIP3 H1 HT 0.417000 1.00800 0 + 30239 TIP3 1991 TIP3 H2 HT 0.417000 1.00800 0 + 30240 TIP3 1992 TIP3 OH2 OT -0.834000 15.9994 0 + 30241 TIP3 1992 TIP3 H1 HT 0.417000 1.00800 0 + 30242 TIP3 1992 TIP3 H2 HT 0.417000 1.00800 0 + 30243 TIP3 1993 TIP3 OH2 OT -0.834000 15.9994 0 + 30244 TIP3 1993 TIP3 H1 HT 0.417000 1.00800 0 + 30245 TIP3 1993 TIP3 H2 HT 0.417000 1.00800 0 + 30246 TIP3 1994 TIP3 OH2 OT -0.834000 15.9994 0 + 30247 TIP3 1994 TIP3 H1 HT 0.417000 1.00800 0 + 30248 TIP3 1994 TIP3 H2 HT 0.417000 1.00800 0 + 30249 TIP3 1995 TIP3 OH2 OT -0.834000 15.9994 0 + 30250 TIP3 1995 TIP3 H1 HT 0.417000 1.00800 0 + 30251 TIP3 1995 TIP3 H2 HT 0.417000 1.00800 0 + 30252 TIP3 1996 TIP3 OH2 OT -0.834000 15.9994 0 + 30253 TIP3 1996 TIP3 H1 HT 0.417000 1.00800 0 + 30254 TIP3 1996 TIP3 H2 HT 0.417000 1.00800 0 + 30255 TIP3 1997 TIP3 OH2 OT -0.834000 15.9994 0 + 30256 TIP3 1997 TIP3 H1 HT 0.417000 1.00800 0 + 30257 TIP3 1997 TIP3 H2 HT 0.417000 1.00800 0 + 30258 TIP3 1998 TIP3 OH2 OT -0.834000 15.9994 0 + 30259 TIP3 1998 TIP3 H1 HT 0.417000 1.00800 0 + 30260 TIP3 1998 TIP3 H2 HT 0.417000 1.00800 0 + 30261 TIP3 1999 TIP3 OH2 OT -0.834000 15.9994 0 + 30262 TIP3 1999 TIP3 H1 HT 0.417000 1.00800 0 + 30263 TIP3 1999 TIP3 H2 HT 0.417000 1.00800 0 + 30264 TIP3 2000 TIP3 OH2 OT -0.834000 15.9994 0 + 30265 TIP3 2000 TIP3 H1 HT 0.417000 1.00800 0 + 30266 TIP3 2000 TIP3 H2 HT 0.417000 1.00800 0 + 30267 TIP3 2001 TIP3 OH2 OT -0.834000 15.9994 0 + 30268 TIP3 2001 TIP3 H1 HT 0.417000 1.00800 0 + 30269 TIP3 2001 TIP3 H2 HT 0.417000 1.00800 0 + 30270 TIP3 2002 TIP3 OH2 OT -0.834000 15.9994 0 + 30271 TIP3 2002 TIP3 H1 HT 0.417000 1.00800 0 + 30272 TIP3 2002 TIP3 H2 HT 0.417000 1.00800 0 + 30273 TIP3 2003 TIP3 OH2 OT -0.834000 15.9994 0 + 30274 TIP3 2003 TIP3 H1 HT 0.417000 1.00800 0 + 30275 TIP3 2003 TIP3 H2 HT 0.417000 1.00800 0 + 30276 TIP3 2004 TIP3 OH2 OT -0.834000 15.9994 0 + 30277 TIP3 2004 TIP3 H1 HT 0.417000 1.00800 0 + 30278 TIP3 2004 TIP3 H2 HT 0.417000 1.00800 0 + 30279 TIP3 2005 TIP3 OH2 OT -0.834000 15.9994 0 + 30280 TIP3 2005 TIP3 H1 HT 0.417000 1.00800 0 + 30281 TIP3 2005 TIP3 H2 HT 0.417000 1.00800 0 + 30282 TIP3 2006 TIP3 OH2 OT -0.834000 15.9994 0 + 30283 TIP3 2006 TIP3 H1 HT 0.417000 1.00800 0 + 30284 TIP3 2006 TIP3 H2 HT 0.417000 1.00800 0 + 30285 TIP3 2007 TIP3 OH2 OT -0.834000 15.9994 0 + 30286 TIP3 2007 TIP3 H1 HT 0.417000 1.00800 0 + 30287 TIP3 2007 TIP3 H2 HT 0.417000 1.00800 0 + 30288 TIP3 2008 TIP3 OH2 OT -0.834000 15.9994 0 + 30289 TIP3 2008 TIP3 H1 HT 0.417000 1.00800 0 + 30290 TIP3 2008 TIP3 H2 HT 0.417000 1.00800 0 + 30291 TIP3 2009 TIP3 OH2 OT -0.834000 15.9994 0 + 30292 TIP3 2009 TIP3 H1 HT 0.417000 1.00800 0 + 30293 TIP3 2009 TIP3 H2 HT 0.417000 1.00800 0 + 30294 TIP3 2010 TIP3 OH2 OT -0.834000 15.9994 0 + 30295 TIP3 2010 TIP3 H1 HT 0.417000 1.00800 0 + 30296 TIP3 2010 TIP3 H2 HT 0.417000 1.00800 0 + 30297 TIP3 2011 TIP3 OH2 OT -0.834000 15.9994 0 + 30298 TIP3 2011 TIP3 H1 HT 0.417000 1.00800 0 + 30299 TIP3 2011 TIP3 H2 HT 0.417000 1.00800 0 + 30300 TIP3 2012 TIP3 OH2 OT -0.834000 15.9994 0 + 30301 TIP3 2012 TIP3 H1 HT 0.417000 1.00800 0 + 30302 TIP3 2012 TIP3 H2 HT 0.417000 1.00800 0 + 30303 TIP3 2013 TIP3 OH2 OT -0.834000 15.9994 0 + 30304 TIP3 2013 TIP3 H1 HT 0.417000 1.00800 0 + 30305 TIP3 2013 TIP3 H2 HT 0.417000 1.00800 0 + 30306 TIP3 2014 TIP3 OH2 OT -0.834000 15.9994 0 + 30307 TIP3 2014 TIP3 H1 HT 0.417000 1.00800 0 + 30308 TIP3 2014 TIP3 H2 HT 0.417000 1.00800 0 + 30309 TIP3 2015 TIP3 OH2 OT -0.834000 15.9994 0 + 30310 TIP3 2015 TIP3 H1 HT 0.417000 1.00800 0 + 30311 TIP3 2015 TIP3 H2 HT 0.417000 1.00800 0 + 30312 TIP3 2016 TIP3 OH2 OT -0.834000 15.9994 0 + 30313 TIP3 2016 TIP3 H1 HT 0.417000 1.00800 0 + 30314 TIP3 2016 TIP3 H2 HT 0.417000 1.00800 0 + 30315 TIP3 2017 TIP3 OH2 OT -0.834000 15.9994 0 + 30316 TIP3 2017 TIP3 H1 HT 0.417000 1.00800 0 + 30317 TIP3 2017 TIP3 H2 HT 0.417000 1.00800 0 + 30318 TIP3 2018 TIP3 OH2 OT -0.834000 15.9994 0 + 30319 TIP3 2018 TIP3 H1 HT 0.417000 1.00800 0 + 30320 TIP3 2018 TIP3 H2 HT 0.417000 1.00800 0 + 30321 TIP3 2019 TIP3 OH2 OT -0.834000 15.9994 0 + 30322 TIP3 2019 TIP3 H1 HT 0.417000 1.00800 0 + 30323 TIP3 2019 TIP3 H2 HT 0.417000 1.00800 0 + 30324 TIP3 2020 TIP3 OH2 OT -0.834000 15.9994 0 + 30325 TIP3 2020 TIP3 H1 HT 0.417000 1.00800 0 + 30326 TIP3 2020 TIP3 H2 HT 0.417000 1.00800 0 + 30327 TIP3 2021 TIP3 OH2 OT -0.834000 15.9994 0 + 30328 TIP3 2021 TIP3 H1 HT 0.417000 1.00800 0 + 30329 TIP3 2021 TIP3 H2 HT 0.417000 1.00800 0 + 30330 TIP3 2022 TIP3 OH2 OT -0.834000 15.9994 0 + 30331 TIP3 2022 TIP3 H1 HT 0.417000 1.00800 0 + 30332 TIP3 2022 TIP3 H2 HT 0.417000 1.00800 0 + 30333 TIP3 2023 TIP3 OH2 OT -0.834000 15.9994 0 + 30334 TIP3 2023 TIP3 H1 HT 0.417000 1.00800 0 + 30335 TIP3 2023 TIP3 H2 HT 0.417000 1.00800 0 + 30336 TIP3 2024 TIP3 OH2 OT -0.834000 15.9994 0 + 30337 TIP3 2024 TIP3 H1 HT 0.417000 1.00800 0 + 30338 TIP3 2024 TIP3 H2 HT 0.417000 1.00800 0 + 30339 TIP3 2025 TIP3 OH2 OT -0.834000 15.9994 0 + 30340 TIP3 2025 TIP3 H1 HT 0.417000 1.00800 0 + 30341 TIP3 2025 TIP3 H2 HT 0.417000 1.00800 0 + 30342 TIP3 2026 TIP3 OH2 OT -0.834000 15.9994 0 + 30343 TIP3 2026 TIP3 H1 HT 0.417000 1.00800 0 + 30344 TIP3 2026 TIP3 H2 HT 0.417000 1.00800 0 + 30345 TIP3 2027 TIP3 OH2 OT -0.834000 15.9994 0 + 30346 TIP3 2027 TIP3 H1 HT 0.417000 1.00800 0 + 30347 TIP3 2027 TIP3 H2 HT 0.417000 1.00800 0 + 30348 TIP3 2028 TIP3 OH2 OT -0.834000 15.9994 0 + 30349 TIP3 2028 TIP3 H1 HT 0.417000 1.00800 0 + 30350 TIP3 2028 TIP3 H2 HT 0.417000 1.00800 0 + 30351 TIP3 2029 TIP3 OH2 OT -0.834000 15.9994 0 + 30352 TIP3 2029 TIP3 H1 HT 0.417000 1.00800 0 + 30353 TIP3 2029 TIP3 H2 HT 0.417000 1.00800 0 + 30354 TIP3 2030 TIP3 OH2 OT -0.834000 15.9994 0 + 30355 TIP3 2030 TIP3 H1 HT 0.417000 1.00800 0 + 30356 TIP3 2030 TIP3 H2 HT 0.417000 1.00800 0 + 30357 TIP3 2031 TIP3 OH2 OT -0.834000 15.9994 0 + 30358 TIP3 2031 TIP3 H1 HT 0.417000 1.00800 0 + 30359 TIP3 2031 TIP3 H2 HT 0.417000 1.00800 0 + 30360 TIP3 2032 TIP3 OH2 OT -0.834000 15.9994 0 + 30361 TIP3 2032 TIP3 H1 HT 0.417000 1.00800 0 + 30362 TIP3 2032 TIP3 H2 HT 0.417000 1.00800 0 + 30363 TIP3 2033 TIP3 OH2 OT -0.834000 15.9994 0 + 30364 TIP3 2033 TIP3 H1 HT 0.417000 1.00800 0 + 30365 TIP3 2033 TIP3 H2 HT 0.417000 1.00800 0 + 30366 TIP3 2034 TIP3 OH2 OT -0.834000 15.9994 0 + 30367 TIP3 2034 TIP3 H1 HT 0.417000 1.00800 0 + 30368 TIP3 2034 TIP3 H2 HT 0.417000 1.00800 0 + 30369 TIP3 2035 TIP3 OH2 OT -0.834000 15.9994 0 + 30370 TIP3 2035 TIP3 H1 HT 0.417000 1.00800 0 + 30371 TIP3 2035 TIP3 H2 HT 0.417000 1.00800 0 + 30372 TIP3 2036 TIP3 OH2 OT -0.834000 15.9994 0 + 30373 TIP3 2036 TIP3 H1 HT 0.417000 1.00800 0 + 30374 TIP3 2036 TIP3 H2 HT 0.417000 1.00800 0 + 30375 TIP3 2037 TIP3 OH2 OT -0.834000 15.9994 0 + 30376 TIP3 2037 TIP3 H1 HT 0.417000 1.00800 0 + 30377 TIP3 2037 TIP3 H2 HT 0.417000 1.00800 0 + 30378 TIP3 2038 TIP3 OH2 OT -0.834000 15.9994 0 + 30379 TIP3 2038 TIP3 H1 HT 0.417000 1.00800 0 + 30380 TIP3 2038 TIP3 H2 HT 0.417000 1.00800 0 + 30381 TIP3 2039 TIP3 OH2 OT -0.834000 15.9994 0 + 30382 TIP3 2039 TIP3 H1 HT 0.417000 1.00800 0 + 30383 TIP3 2039 TIP3 H2 HT 0.417000 1.00800 0 + 30384 TIP3 2040 TIP3 OH2 OT -0.834000 15.9994 0 + 30385 TIP3 2040 TIP3 H1 HT 0.417000 1.00800 0 + 30386 TIP3 2040 TIP3 H2 HT 0.417000 1.00800 0 + 30387 TIP3 2041 TIP3 OH2 OT -0.834000 15.9994 0 + 30388 TIP3 2041 TIP3 H1 HT 0.417000 1.00800 0 + 30389 TIP3 2041 TIP3 H2 HT 0.417000 1.00800 0 + 30390 TIP3 2042 TIP3 OH2 OT -0.834000 15.9994 0 + 30391 TIP3 2042 TIP3 H1 HT 0.417000 1.00800 0 + 30392 TIP3 2042 TIP3 H2 HT 0.417000 1.00800 0 + 30393 TIP3 2043 TIP3 OH2 OT -0.834000 15.9994 0 + 30394 TIP3 2043 TIP3 H1 HT 0.417000 1.00800 0 + 30395 TIP3 2043 TIP3 H2 HT 0.417000 1.00800 0 + 30396 TIP3 2044 TIP3 OH2 OT -0.834000 15.9994 0 + 30397 TIP3 2044 TIP3 H1 HT 0.417000 1.00800 0 + 30398 TIP3 2044 TIP3 H2 HT 0.417000 1.00800 0 + 30399 TIP3 2045 TIP3 OH2 OT -0.834000 15.9994 0 + 30400 TIP3 2045 TIP3 H1 HT 0.417000 1.00800 0 + 30401 TIP3 2045 TIP3 H2 HT 0.417000 1.00800 0 + 30402 TIP3 2046 TIP3 OH2 OT -0.834000 15.9994 0 + 30403 TIP3 2046 TIP3 H1 HT 0.417000 1.00800 0 + 30404 TIP3 2046 TIP3 H2 HT 0.417000 1.00800 0 + 30405 TIP3 2047 TIP3 OH2 OT -0.834000 15.9994 0 + 30406 TIP3 2047 TIP3 H1 HT 0.417000 1.00800 0 + 30407 TIP3 2047 TIP3 H2 HT 0.417000 1.00800 0 + 30408 TIP3 2048 TIP3 OH2 OT -0.834000 15.9994 0 + 30409 TIP3 2048 TIP3 H1 HT 0.417000 1.00800 0 + 30410 TIP3 2048 TIP3 H2 HT 0.417000 1.00800 0 + 30411 TIP3 2049 TIP3 OH2 OT -0.834000 15.9994 0 + 30412 TIP3 2049 TIP3 H1 HT 0.417000 1.00800 0 + 30413 TIP3 2049 TIP3 H2 HT 0.417000 1.00800 0 + 30414 TIP3 2050 TIP3 OH2 OT -0.834000 15.9994 0 + 30415 TIP3 2050 TIP3 H1 HT 0.417000 1.00800 0 + 30416 TIP3 2050 TIP3 H2 HT 0.417000 1.00800 0 + 30417 TIP3 2051 TIP3 OH2 OT -0.834000 15.9994 0 + 30418 TIP3 2051 TIP3 H1 HT 0.417000 1.00800 0 + 30419 TIP3 2051 TIP3 H2 HT 0.417000 1.00800 0 + 30420 TIP3 2052 TIP3 OH2 OT -0.834000 15.9994 0 + 30421 TIP3 2052 TIP3 H1 HT 0.417000 1.00800 0 + 30422 TIP3 2052 TIP3 H2 HT 0.417000 1.00800 0 + 30423 TIP3 2053 TIP3 OH2 OT -0.834000 15.9994 0 + 30424 TIP3 2053 TIP3 H1 HT 0.417000 1.00800 0 + 30425 TIP3 2053 TIP3 H2 HT 0.417000 1.00800 0 + 30426 TIP3 2054 TIP3 OH2 OT -0.834000 15.9994 0 + 30427 TIP3 2054 TIP3 H1 HT 0.417000 1.00800 0 + 30428 TIP3 2054 TIP3 H2 HT 0.417000 1.00800 0 + 30429 TIP3 2055 TIP3 OH2 OT -0.834000 15.9994 0 + 30430 TIP3 2055 TIP3 H1 HT 0.417000 1.00800 0 + 30431 TIP3 2055 TIP3 H2 HT 0.417000 1.00800 0 + 30432 TIP3 2056 TIP3 OH2 OT -0.834000 15.9994 0 + 30433 TIP3 2056 TIP3 H1 HT 0.417000 1.00800 0 + 30434 TIP3 2056 TIP3 H2 HT 0.417000 1.00800 0 + 30435 TIP3 2057 TIP3 OH2 OT -0.834000 15.9994 0 + 30436 TIP3 2057 TIP3 H1 HT 0.417000 1.00800 0 + 30437 TIP3 2057 TIP3 H2 HT 0.417000 1.00800 0 + 30438 TIP3 2058 TIP3 OH2 OT -0.834000 15.9994 0 + 30439 TIP3 2058 TIP3 H1 HT 0.417000 1.00800 0 + 30440 TIP3 2058 TIP3 H2 HT 0.417000 1.00800 0 + 30441 TIP3 2059 TIP3 OH2 OT -0.834000 15.9994 0 + 30442 TIP3 2059 TIP3 H1 HT 0.417000 1.00800 0 + 30443 TIP3 2059 TIP3 H2 HT 0.417000 1.00800 0 + 30444 TIP3 2060 TIP3 OH2 OT -0.834000 15.9994 0 + 30445 TIP3 2060 TIP3 H1 HT 0.417000 1.00800 0 + 30446 TIP3 2060 TIP3 H2 HT 0.417000 1.00800 0 + 30447 TIP3 2061 TIP3 OH2 OT -0.834000 15.9994 0 + 30448 TIP3 2061 TIP3 H1 HT 0.417000 1.00800 0 + 30449 TIP3 2061 TIP3 H2 HT 0.417000 1.00800 0 + 30450 TIP3 2062 TIP3 OH2 OT -0.834000 15.9994 0 + 30451 TIP3 2062 TIP3 H1 HT 0.417000 1.00800 0 + 30452 TIP3 2062 TIP3 H2 HT 0.417000 1.00800 0 + 30453 TIP3 2063 TIP3 OH2 OT -0.834000 15.9994 0 + 30454 TIP3 2063 TIP3 H1 HT 0.417000 1.00800 0 + 30455 TIP3 2063 TIP3 H2 HT 0.417000 1.00800 0 + 30456 TIP3 2064 TIP3 OH2 OT -0.834000 15.9994 0 + 30457 TIP3 2064 TIP3 H1 HT 0.417000 1.00800 0 + 30458 TIP3 2064 TIP3 H2 HT 0.417000 1.00800 0 + 30459 TIP3 2065 TIP3 OH2 OT -0.834000 15.9994 0 + 30460 TIP3 2065 TIP3 H1 HT 0.417000 1.00800 0 + 30461 TIP3 2065 TIP3 H2 HT 0.417000 1.00800 0 + 30462 TIP3 2066 TIP3 OH2 OT -0.834000 15.9994 0 + 30463 TIP3 2066 TIP3 H1 HT 0.417000 1.00800 0 + 30464 TIP3 2066 TIP3 H2 HT 0.417000 1.00800 0 + 30465 TIP3 2067 TIP3 OH2 OT -0.834000 15.9994 0 + 30466 TIP3 2067 TIP3 H1 HT 0.417000 1.00800 0 + 30467 TIP3 2067 TIP3 H2 HT 0.417000 1.00800 0 + 30468 TIP3 2068 TIP3 OH2 OT -0.834000 15.9994 0 + 30469 TIP3 2068 TIP3 H1 HT 0.417000 1.00800 0 + 30470 TIP3 2068 TIP3 H2 HT 0.417000 1.00800 0 + 30471 TIP3 2069 TIP3 OH2 OT -0.834000 15.9994 0 + 30472 TIP3 2069 TIP3 H1 HT 0.417000 1.00800 0 + 30473 TIP3 2069 TIP3 H2 HT 0.417000 1.00800 0 + 30474 TIP3 2070 TIP3 OH2 OT -0.834000 15.9994 0 + 30475 TIP3 2070 TIP3 H1 HT 0.417000 1.00800 0 + 30476 TIP3 2070 TIP3 H2 HT 0.417000 1.00800 0 + 30477 TIP3 2071 TIP3 OH2 OT -0.834000 15.9994 0 + 30478 TIP3 2071 TIP3 H1 HT 0.417000 1.00800 0 + 30479 TIP3 2071 TIP3 H2 HT 0.417000 1.00800 0 + 30480 TIP3 2072 TIP3 OH2 OT -0.834000 15.9994 0 + 30481 TIP3 2072 TIP3 H1 HT 0.417000 1.00800 0 + 30482 TIP3 2072 TIP3 H2 HT 0.417000 1.00800 0 + 30483 TIP3 2073 TIP3 OH2 OT -0.834000 15.9994 0 + 30484 TIP3 2073 TIP3 H1 HT 0.417000 1.00800 0 + 30485 TIP3 2073 TIP3 H2 HT 0.417000 1.00800 0 + 30486 TIP3 2074 TIP3 OH2 OT -0.834000 15.9994 0 + 30487 TIP3 2074 TIP3 H1 HT 0.417000 1.00800 0 + 30488 TIP3 2074 TIP3 H2 HT 0.417000 1.00800 0 + 30489 TIP3 2075 TIP3 OH2 OT -0.834000 15.9994 0 + 30490 TIP3 2075 TIP3 H1 HT 0.417000 1.00800 0 + 30491 TIP3 2075 TIP3 H2 HT 0.417000 1.00800 0 + 30492 TIP3 2076 TIP3 OH2 OT -0.834000 15.9994 0 + 30493 TIP3 2076 TIP3 H1 HT 0.417000 1.00800 0 + 30494 TIP3 2076 TIP3 H2 HT 0.417000 1.00800 0 + 30495 TIP3 2077 TIP3 OH2 OT -0.834000 15.9994 0 + 30496 TIP3 2077 TIP3 H1 HT 0.417000 1.00800 0 + 30497 TIP3 2077 TIP3 H2 HT 0.417000 1.00800 0 + 30498 TIP3 2078 TIP3 OH2 OT -0.834000 15.9994 0 + 30499 TIP3 2078 TIP3 H1 HT 0.417000 1.00800 0 + 30500 TIP3 2078 TIP3 H2 HT 0.417000 1.00800 0 + 30501 TIP3 2079 TIP3 OH2 OT -0.834000 15.9994 0 + 30502 TIP3 2079 TIP3 H1 HT 0.417000 1.00800 0 + 30503 TIP3 2079 TIP3 H2 HT 0.417000 1.00800 0 + 30504 TIP3 2080 TIP3 OH2 OT -0.834000 15.9994 0 + 30505 TIP3 2080 TIP3 H1 HT 0.417000 1.00800 0 + 30506 TIP3 2080 TIP3 H2 HT 0.417000 1.00800 0 + 30507 TIP3 2081 TIP3 OH2 OT -0.834000 15.9994 0 + 30508 TIP3 2081 TIP3 H1 HT 0.417000 1.00800 0 + 30509 TIP3 2081 TIP3 H2 HT 0.417000 1.00800 0 + 30510 TIP3 2082 TIP3 OH2 OT -0.834000 15.9994 0 + 30511 TIP3 2082 TIP3 H1 HT 0.417000 1.00800 0 + 30512 TIP3 2082 TIP3 H2 HT 0.417000 1.00800 0 + 30513 TIP3 2083 TIP3 OH2 OT -0.834000 15.9994 0 + 30514 TIP3 2083 TIP3 H1 HT 0.417000 1.00800 0 + 30515 TIP3 2083 TIP3 H2 HT 0.417000 1.00800 0 + 30516 TIP3 2084 TIP3 OH2 OT -0.834000 15.9994 0 + 30517 TIP3 2084 TIP3 H1 HT 0.417000 1.00800 0 + 30518 TIP3 2084 TIP3 H2 HT 0.417000 1.00800 0 + 30519 TIP3 2085 TIP3 OH2 OT -0.834000 15.9994 0 + 30520 TIP3 2085 TIP3 H1 HT 0.417000 1.00800 0 + 30521 TIP3 2085 TIP3 H2 HT 0.417000 1.00800 0 + 30522 TIP3 2086 TIP3 OH2 OT -0.834000 15.9994 0 + 30523 TIP3 2086 TIP3 H1 HT 0.417000 1.00800 0 + 30524 TIP3 2086 TIP3 H2 HT 0.417000 1.00800 0 + 30525 TIP3 2087 TIP3 OH2 OT -0.834000 15.9994 0 + 30526 TIP3 2087 TIP3 H1 HT 0.417000 1.00800 0 + 30527 TIP3 2087 TIP3 H2 HT 0.417000 1.00800 0 + 30528 TIP3 2088 TIP3 OH2 OT -0.834000 15.9994 0 + 30529 TIP3 2088 TIP3 H1 HT 0.417000 1.00800 0 + 30530 TIP3 2088 TIP3 H2 HT 0.417000 1.00800 0 + 30531 TIP3 2089 TIP3 OH2 OT -0.834000 15.9994 0 + 30532 TIP3 2089 TIP3 H1 HT 0.417000 1.00800 0 + 30533 TIP3 2089 TIP3 H2 HT 0.417000 1.00800 0 + 30534 TIP3 2090 TIP3 OH2 OT -0.834000 15.9994 0 + 30535 TIP3 2090 TIP3 H1 HT 0.417000 1.00800 0 + 30536 TIP3 2090 TIP3 H2 HT 0.417000 1.00800 0 + 30537 TIP3 2091 TIP3 OH2 OT -0.834000 15.9994 0 + 30538 TIP3 2091 TIP3 H1 HT 0.417000 1.00800 0 + 30539 TIP3 2091 TIP3 H2 HT 0.417000 1.00800 0 + 30540 TIP3 2092 TIP3 OH2 OT -0.834000 15.9994 0 + 30541 TIP3 2092 TIP3 H1 HT 0.417000 1.00800 0 + 30542 TIP3 2092 TIP3 H2 HT 0.417000 1.00800 0 + 30543 TIP3 2093 TIP3 OH2 OT -0.834000 15.9994 0 + 30544 TIP3 2093 TIP3 H1 HT 0.417000 1.00800 0 + 30545 TIP3 2093 TIP3 H2 HT 0.417000 1.00800 0 + 30546 TIP3 2094 TIP3 OH2 OT -0.834000 15.9994 0 + 30547 TIP3 2094 TIP3 H1 HT 0.417000 1.00800 0 + 30548 TIP3 2094 TIP3 H2 HT 0.417000 1.00800 0 + 30549 TIP3 2095 TIP3 OH2 OT -0.834000 15.9994 0 + 30550 TIP3 2095 TIP3 H1 HT 0.417000 1.00800 0 + 30551 TIP3 2095 TIP3 H2 HT 0.417000 1.00800 0 + 30552 TIP3 2096 TIP3 OH2 OT -0.834000 15.9994 0 + 30553 TIP3 2096 TIP3 H1 HT 0.417000 1.00800 0 + 30554 TIP3 2096 TIP3 H2 HT 0.417000 1.00800 0 + 30555 TIP3 2097 TIP3 OH2 OT -0.834000 15.9994 0 + 30556 TIP3 2097 TIP3 H1 HT 0.417000 1.00800 0 + 30557 TIP3 2097 TIP3 H2 HT 0.417000 1.00800 0 + 30558 TIP3 2098 TIP3 OH2 OT -0.834000 15.9994 0 + 30559 TIP3 2098 TIP3 H1 HT 0.417000 1.00800 0 + 30560 TIP3 2098 TIP3 H2 HT 0.417000 1.00800 0 + 30561 TIP3 2099 TIP3 OH2 OT -0.834000 15.9994 0 + 30562 TIP3 2099 TIP3 H1 HT 0.417000 1.00800 0 + 30563 TIP3 2099 TIP3 H2 HT 0.417000 1.00800 0 + 30564 TIP3 2100 TIP3 OH2 OT -0.834000 15.9994 0 + 30565 TIP3 2100 TIP3 H1 HT 0.417000 1.00800 0 + 30566 TIP3 2100 TIP3 H2 HT 0.417000 1.00800 0 + 30567 TIP3 2101 TIP3 OH2 OT -0.834000 15.9994 0 + 30568 TIP3 2101 TIP3 H1 HT 0.417000 1.00800 0 + 30569 TIP3 2101 TIP3 H2 HT 0.417000 1.00800 0 + 30570 TIP3 2102 TIP3 OH2 OT -0.834000 15.9994 0 + 30571 TIP3 2102 TIP3 H1 HT 0.417000 1.00800 0 + 30572 TIP3 2102 TIP3 H2 HT 0.417000 1.00800 0 + 30573 TIP3 2103 TIP3 OH2 OT -0.834000 15.9994 0 + 30574 TIP3 2103 TIP3 H1 HT 0.417000 1.00800 0 + 30575 TIP3 2103 TIP3 H2 HT 0.417000 1.00800 0 + 30576 TIP3 2104 TIP3 OH2 OT -0.834000 15.9994 0 + 30577 TIP3 2104 TIP3 H1 HT 0.417000 1.00800 0 + 30578 TIP3 2104 TIP3 H2 HT 0.417000 1.00800 0 + 30579 TIP3 2105 TIP3 OH2 OT -0.834000 15.9994 0 + 30580 TIP3 2105 TIP3 H1 HT 0.417000 1.00800 0 + 30581 TIP3 2105 TIP3 H2 HT 0.417000 1.00800 0 + 30582 TIP3 2106 TIP3 OH2 OT -0.834000 15.9994 0 + 30583 TIP3 2106 TIP3 H1 HT 0.417000 1.00800 0 + 30584 TIP3 2106 TIP3 H2 HT 0.417000 1.00800 0 + 30585 TIP3 2107 TIP3 OH2 OT -0.834000 15.9994 0 + 30586 TIP3 2107 TIP3 H1 HT 0.417000 1.00800 0 + 30587 TIP3 2107 TIP3 H2 HT 0.417000 1.00800 0 + 30588 TIP3 2108 TIP3 OH2 OT -0.834000 15.9994 0 + 30589 TIP3 2108 TIP3 H1 HT 0.417000 1.00800 0 + 30590 TIP3 2108 TIP3 H2 HT 0.417000 1.00800 0 + 30591 TIP3 2109 TIP3 OH2 OT -0.834000 15.9994 0 + 30592 TIP3 2109 TIP3 H1 HT 0.417000 1.00800 0 + 30593 TIP3 2109 TIP3 H2 HT 0.417000 1.00800 0 + 30594 TIP3 2110 TIP3 OH2 OT -0.834000 15.9994 0 + 30595 TIP3 2110 TIP3 H1 HT 0.417000 1.00800 0 + 30596 TIP3 2110 TIP3 H2 HT 0.417000 1.00800 0 + 30597 TIP3 2111 TIP3 OH2 OT -0.834000 15.9994 0 + 30598 TIP3 2111 TIP3 H1 HT 0.417000 1.00800 0 + 30599 TIP3 2111 TIP3 H2 HT 0.417000 1.00800 0 + 30600 TIP3 2112 TIP3 OH2 OT -0.834000 15.9994 0 + 30601 TIP3 2112 TIP3 H1 HT 0.417000 1.00800 0 + 30602 TIP3 2112 TIP3 H2 HT 0.417000 1.00800 0 + 30603 TIP3 2113 TIP3 OH2 OT -0.834000 15.9994 0 + 30604 TIP3 2113 TIP3 H1 HT 0.417000 1.00800 0 + 30605 TIP3 2113 TIP3 H2 HT 0.417000 1.00800 0 + 30606 TIP3 2114 TIP3 OH2 OT -0.834000 15.9994 0 + 30607 TIP3 2114 TIP3 H1 HT 0.417000 1.00800 0 + 30608 TIP3 2114 TIP3 H2 HT 0.417000 1.00800 0 + 30609 TIP3 2115 TIP3 OH2 OT -0.834000 15.9994 0 + 30610 TIP3 2115 TIP3 H1 HT 0.417000 1.00800 0 + 30611 TIP3 2115 TIP3 H2 HT 0.417000 1.00800 0 + 30612 TIP3 2116 TIP3 OH2 OT -0.834000 15.9994 0 + 30613 TIP3 2116 TIP3 H1 HT 0.417000 1.00800 0 + 30614 TIP3 2116 TIP3 H2 HT 0.417000 1.00800 0 + 30615 TIP3 2117 TIP3 OH2 OT -0.834000 15.9994 0 + 30616 TIP3 2117 TIP3 H1 HT 0.417000 1.00800 0 + 30617 TIP3 2117 TIP3 H2 HT 0.417000 1.00800 0 + 30618 TIP3 2118 TIP3 OH2 OT -0.834000 15.9994 0 + 30619 TIP3 2118 TIP3 H1 HT 0.417000 1.00800 0 + 30620 TIP3 2118 TIP3 H2 HT 0.417000 1.00800 0 + 30621 TIP3 2119 TIP3 OH2 OT -0.834000 15.9994 0 + 30622 TIP3 2119 TIP3 H1 HT 0.417000 1.00800 0 + 30623 TIP3 2119 TIP3 H2 HT 0.417000 1.00800 0 + 30624 TIP3 2120 TIP3 OH2 OT -0.834000 15.9994 0 + 30625 TIP3 2120 TIP3 H1 HT 0.417000 1.00800 0 + 30626 TIP3 2120 TIP3 H2 HT 0.417000 1.00800 0 + 30627 TIP3 2121 TIP3 OH2 OT -0.834000 15.9994 0 + 30628 TIP3 2121 TIP3 H1 HT 0.417000 1.00800 0 + 30629 TIP3 2121 TIP3 H2 HT 0.417000 1.00800 0 + 30630 TIP3 2122 TIP3 OH2 OT -0.834000 15.9994 0 + 30631 TIP3 2122 TIP3 H1 HT 0.417000 1.00800 0 + 30632 TIP3 2122 TIP3 H2 HT 0.417000 1.00800 0 + 30633 TIP3 2123 TIP3 OH2 OT -0.834000 15.9994 0 + 30634 TIP3 2123 TIP3 H1 HT 0.417000 1.00800 0 + 30635 TIP3 2123 TIP3 H2 HT 0.417000 1.00800 0 + 30636 TIP3 2124 TIP3 OH2 OT -0.834000 15.9994 0 + 30637 TIP3 2124 TIP3 H1 HT 0.417000 1.00800 0 + 30638 TIP3 2124 TIP3 H2 HT 0.417000 1.00800 0 + 30639 TIP3 2125 TIP3 OH2 OT -0.834000 15.9994 0 + 30640 TIP3 2125 TIP3 H1 HT 0.417000 1.00800 0 + 30641 TIP3 2125 TIP3 H2 HT 0.417000 1.00800 0 + 30642 TIP3 2126 TIP3 OH2 OT -0.834000 15.9994 0 + 30643 TIP3 2126 TIP3 H1 HT 0.417000 1.00800 0 + 30644 TIP3 2126 TIP3 H2 HT 0.417000 1.00800 0 + 30645 TIP3 2127 TIP3 OH2 OT -0.834000 15.9994 0 + 30646 TIP3 2127 TIP3 H1 HT 0.417000 1.00800 0 + 30647 TIP3 2127 TIP3 H2 HT 0.417000 1.00800 0 + 30648 TIP3 2128 TIP3 OH2 OT -0.834000 15.9994 0 + 30649 TIP3 2128 TIP3 H1 HT 0.417000 1.00800 0 + 30650 TIP3 2128 TIP3 H2 HT 0.417000 1.00800 0 + 30651 TIP3 2129 TIP3 OH2 OT -0.834000 15.9994 0 + 30652 TIP3 2129 TIP3 H1 HT 0.417000 1.00800 0 + 30653 TIP3 2129 TIP3 H2 HT 0.417000 1.00800 0 + 30654 TIP3 2130 TIP3 OH2 OT -0.834000 15.9994 0 + 30655 TIP3 2130 TIP3 H1 HT 0.417000 1.00800 0 + 30656 TIP3 2130 TIP3 H2 HT 0.417000 1.00800 0 + 30657 TIP3 2131 TIP3 OH2 OT -0.834000 15.9994 0 + 30658 TIP3 2131 TIP3 H1 HT 0.417000 1.00800 0 + 30659 TIP3 2131 TIP3 H2 HT 0.417000 1.00800 0 + 30660 TIP3 2132 TIP3 OH2 OT -0.834000 15.9994 0 + 30661 TIP3 2132 TIP3 H1 HT 0.417000 1.00800 0 + 30662 TIP3 2132 TIP3 H2 HT 0.417000 1.00800 0 + 30663 TIP3 2133 TIP3 OH2 OT -0.834000 15.9994 0 + 30664 TIP3 2133 TIP3 H1 HT 0.417000 1.00800 0 + 30665 TIP3 2133 TIP3 H2 HT 0.417000 1.00800 0 + 30666 TIP3 2134 TIP3 OH2 OT -0.834000 15.9994 0 + 30667 TIP3 2134 TIP3 H1 HT 0.417000 1.00800 0 + 30668 TIP3 2134 TIP3 H2 HT 0.417000 1.00800 0 + 30669 TIP3 2135 TIP3 OH2 OT -0.834000 15.9994 0 + 30670 TIP3 2135 TIP3 H1 HT 0.417000 1.00800 0 + 30671 TIP3 2135 TIP3 H2 HT 0.417000 1.00800 0 + 30672 TIP3 2136 TIP3 OH2 OT -0.834000 15.9994 0 + 30673 TIP3 2136 TIP3 H1 HT 0.417000 1.00800 0 + 30674 TIP3 2136 TIP3 H2 HT 0.417000 1.00800 0 + 30675 TIP3 2137 TIP3 OH2 OT -0.834000 15.9994 0 + 30676 TIP3 2137 TIP3 H1 HT 0.417000 1.00800 0 + 30677 TIP3 2137 TIP3 H2 HT 0.417000 1.00800 0 + 30678 TIP3 2138 TIP3 OH2 OT -0.834000 15.9994 0 + 30679 TIP3 2138 TIP3 H1 HT 0.417000 1.00800 0 + 30680 TIP3 2138 TIP3 H2 HT 0.417000 1.00800 0 + 30681 TIP3 2139 TIP3 OH2 OT -0.834000 15.9994 0 + 30682 TIP3 2139 TIP3 H1 HT 0.417000 1.00800 0 + 30683 TIP3 2139 TIP3 H2 HT 0.417000 1.00800 0 + 30684 TIP3 2140 TIP3 OH2 OT -0.834000 15.9994 0 + 30685 TIP3 2140 TIP3 H1 HT 0.417000 1.00800 0 + 30686 TIP3 2140 TIP3 H2 HT 0.417000 1.00800 0 + 30687 TIP3 2141 TIP3 OH2 OT -0.834000 15.9994 0 + 30688 TIP3 2141 TIP3 H1 HT 0.417000 1.00800 0 + 30689 TIP3 2141 TIP3 H2 HT 0.417000 1.00800 0 + 30690 TIP3 2142 TIP3 OH2 OT -0.834000 15.9994 0 + 30691 TIP3 2142 TIP3 H1 HT 0.417000 1.00800 0 + 30692 TIP3 2142 TIP3 H2 HT 0.417000 1.00800 0 + 30693 TIP3 2143 TIP3 OH2 OT -0.834000 15.9994 0 + 30694 TIP3 2143 TIP3 H1 HT 0.417000 1.00800 0 + 30695 TIP3 2143 TIP3 H2 HT 0.417000 1.00800 0 + 30696 TIP3 2144 TIP3 OH2 OT -0.834000 15.9994 0 + 30697 TIP3 2144 TIP3 H1 HT 0.417000 1.00800 0 + 30698 TIP3 2144 TIP3 H2 HT 0.417000 1.00800 0 + 30699 TIP3 2145 TIP3 OH2 OT -0.834000 15.9994 0 + 30700 TIP3 2145 TIP3 H1 HT 0.417000 1.00800 0 + 30701 TIP3 2145 TIP3 H2 HT 0.417000 1.00800 0 + 30702 TIP3 2146 TIP3 OH2 OT -0.834000 15.9994 0 + 30703 TIP3 2146 TIP3 H1 HT 0.417000 1.00800 0 + 30704 TIP3 2146 TIP3 H2 HT 0.417000 1.00800 0 + 30705 TIP3 2147 TIP3 OH2 OT -0.834000 15.9994 0 + 30706 TIP3 2147 TIP3 H1 HT 0.417000 1.00800 0 + 30707 TIP3 2147 TIP3 H2 HT 0.417000 1.00800 0 + 30708 TIP3 2148 TIP3 OH2 OT -0.834000 15.9994 0 + 30709 TIP3 2148 TIP3 H1 HT 0.417000 1.00800 0 + 30710 TIP3 2148 TIP3 H2 HT 0.417000 1.00800 0 + 30711 TIP3 2149 TIP3 OH2 OT -0.834000 15.9994 0 + 30712 TIP3 2149 TIP3 H1 HT 0.417000 1.00800 0 + 30713 TIP3 2149 TIP3 H2 HT 0.417000 1.00800 0 + 30714 TIP3 2150 TIP3 OH2 OT -0.834000 15.9994 0 + 30715 TIP3 2150 TIP3 H1 HT 0.417000 1.00800 0 + 30716 TIP3 2150 TIP3 H2 HT 0.417000 1.00800 0 + 30717 TIP3 2151 TIP3 OH2 OT -0.834000 15.9994 0 + 30718 TIP3 2151 TIP3 H1 HT 0.417000 1.00800 0 + 30719 TIP3 2151 TIP3 H2 HT 0.417000 1.00800 0 + 30720 TIP3 2152 TIP3 OH2 OT -0.834000 15.9994 0 + 30721 TIP3 2152 TIP3 H1 HT 0.417000 1.00800 0 + 30722 TIP3 2152 TIP3 H2 HT 0.417000 1.00800 0 + 30723 TIP3 2153 TIP3 OH2 OT -0.834000 15.9994 0 + 30724 TIP3 2153 TIP3 H1 HT 0.417000 1.00800 0 + 30725 TIP3 2153 TIP3 H2 HT 0.417000 1.00800 0 + 30726 TIP3 2154 TIP3 OH2 OT -0.834000 15.9994 0 + 30727 TIP3 2154 TIP3 H1 HT 0.417000 1.00800 0 + 30728 TIP3 2154 TIP3 H2 HT 0.417000 1.00800 0 + 30729 TIP3 2155 TIP3 OH2 OT -0.834000 15.9994 0 + 30730 TIP3 2155 TIP3 H1 HT 0.417000 1.00800 0 + 30731 TIP3 2155 TIP3 H2 HT 0.417000 1.00800 0 + 30732 TIP3 2156 TIP3 OH2 OT -0.834000 15.9994 0 + 30733 TIP3 2156 TIP3 H1 HT 0.417000 1.00800 0 + 30734 TIP3 2156 TIP3 H2 HT 0.417000 1.00800 0 + 30735 TIP3 2157 TIP3 OH2 OT -0.834000 15.9994 0 + 30736 TIP3 2157 TIP3 H1 HT 0.417000 1.00800 0 + 30737 TIP3 2157 TIP3 H2 HT 0.417000 1.00800 0 + 30738 TIP3 2158 TIP3 OH2 OT -0.834000 15.9994 0 + 30739 TIP3 2158 TIP3 H1 HT 0.417000 1.00800 0 + 30740 TIP3 2158 TIP3 H2 HT 0.417000 1.00800 0 + 30741 TIP3 2159 TIP3 OH2 OT -0.834000 15.9994 0 + 30742 TIP3 2159 TIP3 H1 HT 0.417000 1.00800 0 + 30743 TIP3 2159 TIP3 H2 HT 0.417000 1.00800 0 + 30744 TIP3 2160 TIP3 OH2 OT -0.834000 15.9994 0 + 30745 TIP3 2160 TIP3 H1 HT 0.417000 1.00800 0 + 30746 TIP3 2160 TIP3 H2 HT 0.417000 1.00800 0 + 30747 TIP3 2161 TIP3 OH2 OT -0.834000 15.9994 0 + 30748 TIP3 2161 TIP3 H1 HT 0.417000 1.00800 0 + 30749 TIP3 2161 TIP3 H2 HT 0.417000 1.00800 0 + 30750 TIP3 2162 TIP3 OH2 OT -0.834000 15.9994 0 + 30751 TIP3 2162 TIP3 H1 HT 0.417000 1.00800 0 + 30752 TIP3 2162 TIP3 H2 HT 0.417000 1.00800 0 + 30753 TIP3 2163 TIP3 OH2 OT -0.834000 15.9994 0 + 30754 TIP3 2163 TIP3 H1 HT 0.417000 1.00800 0 + 30755 TIP3 2163 TIP3 H2 HT 0.417000 1.00800 0 + 30756 TIP3 2164 TIP3 OH2 OT -0.834000 15.9994 0 + 30757 TIP3 2164 TIP3 H1 HT 0.417000 1.00800 0 + 30758 TIP3 2164 TIP3 H2 HT 0.417000 1.00800 0 + 30759 TIP3 2165 TIP3 OH2 OT -0.834000 15.9994 0 + 30760 TIP3 2165 TIP3 H1 HT 0.417000 1.00800 0 + 30761 TIP3 2165 TIP3 H2 HT 0.417000 1.00800 0 + 30762 TIP3 2166 TIP3 OH2 OT -0.834000 15.9994 0 + 30763 TIP3 2166 TIP3 H1 HT 0.417000 1.00800 0 + 30764 TIP3 2166 TIP3 H2 HT 0.417000 1.00800 0 + 30765 TIP3 2167 TIP3 OH2 OT -0.834000 15.9994 0 + 30766 TIP3 2167 TIP3 H1 HT 0.417000 1.00800 0 + 30767 TIP3 2167 TIP3 H2 HT 0.417000 1.00800 0 + 30768 TIP3 2168 TIP3 OH2 OT -0.834000 15.9994 0 + 30769 TIP3 2168 TIP3 H1 HT 0.417000 1.00800 0 + 30770 TIP3 2168 TIP3 H2 HT 0.417000 1.00800 0 + 30771 TIP3 2169 TIP3 OH2 OT -0.834000 15.9994 0 + 30772 TIP3 2169 TIP3 H1 HT 0.417000 1.00800 0 + 30773 TIP3 2169 TIP3 H2 HT 0.417000 1.00800 0 + 30774 TIP3 2170 TIP3 OH2 OT -0.834000 15.9994 0 + 30775 TIP3 2170 TIP3 H1 HT 0.417000 1.00800 0 + 30776 TIP3 2170 TIP3 H2 HT 0.417000 1.00800 0 + 30777 TIP3 2171 TIP3 OH2 OT -0.834000 15.9994 0 + 30778 TIP3 2171 TIP3 H1 HT 0.417000 1.00800 0 + 30779 TIP3 2171 TIP3 H2 HT 0.417000 1.00800 0 + 30780 TIP3 2172 TIP3 OH2 OT -0.834000 15.9994 0 + 30781 TIP3 2172 TIP3 H1 HT 0.417000 1.00800 0 + 30782 TIP3 2172 TIP3 H2 HT 0.417000 1.00800 0 + 30783 TIP3 2173 TIP3 OH2 OT -0.834000 15.9994 0 + 30784 TIP3 2173 TIP3 H1 HT 0.417000 1.00800 0 + 30785 TIP3 2173 TIP3 H2 HT 0.417000 1.00800 0 + 30786 TIP3 2174 TIP3 OH2 OT -0.834000 15.9994 0 + 30787 TIP3 2174 TIP3 H1 HT 0.417000 1.00800 0 + 30788 TIP3 2174 TIP3 H2 HT 0.417000 1.00800 0 + 30789 TIP3 2175 TIP3 OH2 OT -0.834000 15.9994 0 + 30790 TIP3 2175 TIP3 H1 HT 0.417000 1.00800 0 + 30791 TIP3 2175 TIP3 H2 HT 0.417000 1.00800 0 + 30792 TIP3 2176 TIP3 OH2 OT -0.834000 15.9994 0 + 30793 TIP3 2176 TIP3 H1 HT 0.417000 1.00800 0 + 30794 TIP3 2176 TIP3 H2 HT 0.417000 1.00800 0 + 30795 TIP3 2177 TIP3 OH2 OT -0.834000 15.9994 0 + 30796 TIP3 2177 TIP3 H1 HT 0.417000 1.00800 0 + 30797 TIP3 2177 TIP3 H2 HT 0.417000 1.00800 0 + 30798 TIP3 2178 TIP3 OH2 OT -0.834000 15.9994 0 + 30799 TIP3 2178 TIP3 H1 HT 0.417000 1.00800 0 + 30800 TIP3 2178 TIP3 H2 HT 0.417000 1.00800 0 + 30801 TIP3 2179 TIP3 OH2 OT -0.834000 15.9994 0 + 30802 TIP3 2179 TIP3 H1 HT 0.417000 1.00800 0 + 30803 TIP3 2179 TIP3 H2 HT 0.417000 1.00800 0 + 30804 TIP3 2180 TIP3 OH2 OT -0.834000 15.9994 0 + 30805 TIP3 2180 TIP3 H1 HT 0.417000 1.00800 0 + 30806 TIP3 2180 TIP3 H2 HT 0.417000 1.00800 0 + 30807 TIP3 2181 TIP3 OH2 OT -0.834000 15.9994 0 + 30808 TIP3 2181 TIP3 H1 HT 0.417000 1.00800 0 + 30809 TIP3 2181 TIP3 H2 HT 0.417000 1.00800 0 + 30810 TIP3 2182 TIP3 OH2 OT -0.834000 15.9994 0 + 30811 TIP3 2182 TIP3 H1 HT 0.417000 1.00800 0 + 30812 TIP3 2182 TIP3 H2 HT 0.417000 1.00800 0 + 30813 TIP3 2183 TIP3 OH2 OT -0.834000 15.9994 0 + 30814 TIP3 2183 TIP3 H1 HT 0.417000 1.00800 0 + 30815 TIP3 2183 TIP3 H2 HT 0.417000 1.00800 0 + 30816 TIP3 2184 TIP3 OH2 OT -0.834000 15.9994 0 + 30817 TIP3 2184 TIP3 H1 HT 0.417000 1.00800 0 + 30818 TIP3 2184 TIP3 H2 HT 0.417000 1.00800 0 + 30819 TIP3 2185 TIP3 OH2 OT -0.834000 15.9994 0 + 30820 TIP3 2185 TIP3 H1 HT 0.417000 1.00800 0 + 30821 TIP3 2185 TIP3 H2 HT 0.417000 1.00800 0 + 30822 TIP3 2186 TIP3 OH2 OT -0.834000 15.9994 0 + 30823 TIP3 2186 TIP3 H1 HT 0.417000 1.00800 0 + 30824 TIP3 2186 TIP3 H2 HT 0.417000 1.00800 0 + 30825 TIP3 2187 TIP3 OH2 OT -0.834000 15.9994 0 + 30826 TIP3 2187 TIP3 H1 HT 0.417000 1.00800 0 + 30827 TIP3 2187 TIP3 H2 HT 0.417000 1.00800 0 + 30828 TIP3 2188 TIP3 OH2 OT -0.834000 15.9994 0 + 30829 TIP3 2188 TIP3 H1 HT 0.417000 1.00800 0 + 30830 TIP3 2188 TIP3 H2 HT 0.417000 1.00800 0 + 30831 TIP3 2189 TIP3 OH2 OT -0.834000 15.9994 0 + 30832 TIP3 2189 TIP3 H1 HT 0.417000 1.00800 0 + 30833 TIP3 2189 TIP3 H2 HT 0.417000 1.00800 0 + 30834 TIP3 2190 TIP3 OH2 OT -0.834000 15.9994 0 + 30835 TIP3 2190 TIP3 H1 HT 0.417000 1.00800 0 + 30836 TIP3 2190 TIP3 H2 HT 0.417000 1.00800 0 + 30837 TIP3 2191 TIP3 OH2 OT -0.834000 15.9994 0 + 30838 TIP3 2191 TIP3 H1 HT 0.417000 1.00800 0 + 30839 TIP3 2191 TIP3 H2 HT 0.417000 1.00800 0 + 30840 TIP3 2192 TIP3 OH2 OT -0.834000 15.9994 0 + 30841 TIP3 2192 TIP3 H1 HT 0.417000 1.00800 0 + 30842 TIP3 2192 TIP3 H2 HT 0.417000 1.00800 0 + 30843 TIP3 2193 TIP3 OH2 OT -0.834000 15.9994 0 + 30844 TIP3 2193 TIP3 H1 HT 0.417000 1.00800 0 + 30845 TIP3 2193 TIP3 H2 HT 0.417000 1.00800 0 + 30846 TIP3 2194 TIP3 OH2 OT -0.834000 15.9994 0 + 30847 TIP3 2194 TIP3 H1 HT 0.417000 1.00800 0 + 30848 TIP3 2194 TIP3 H2 HT 0.417000 1.00800 0 + 30849 TIP3 2195 TIP3 OH2 OT -0.834000 15.9994 0 + 30850 TIP3 2195 TIP3 H1 HT 0.417000 1.00800 0 + 30851 TIP3 2195 TIP3 H2 HT 0.417000 1.00800 0 + 30852 TIP3 2196 TIP3 OH2 OT -0.834000 15.9994 0 + 30853 TIP3 2196 TIP3 H1 HT 0.417000 1.00800 0 + 30854 TIP3 2196 TIP3 H2 HT 0.417000 1.00800 0 + 30855 TIP3 2197 TIP3 OH2 OT -0.834000 15.9994 0 + 30856 TIP3 2197 TIP3 H1 HT 0.417000 1.00800 0 + 30857 TIP3 2197 TIP3 H2 HT 0.417000 1.00800 0 + 30858 TIP3 2198 TIP3 OH2 OT -0.834000 15.9994 0 + 30859 TIP3 2198 TIP3 H1 HT 0.417000 1.00800 0 + 30860 TIP3 2198 TIP3 H2 HT 0.417000 1.00800 0 + 30861 TIP3 2199 TIP3 OH2 OT -0.834000 15.9994 0 + 30862 TIP3 2199 TIP3 H1 HT 0.417000 1.00800 0 + 30863 TIP3 2199 TIP3 H2 HT 0.417000 1.00800 0 + 30864 TIP3 2200 TIP3 OH2 OT -0.834000 15.9994 0 + 30865 TIP3 2200 TIP3 H1 HT 0.417000 1.00800 0 + 30866 TIP3 2200 TIP3 H2 HT 0.417000 1.00800 0 + 30867 TIP3 2201 TIP3 OH2 OT -0.834000 15.9994 0 + 30868 TIP3 2201 TIP3 H1 HT 0.417000 1.00800 0 + 30869 TIP3 2201 TIP3 H2 HT 0.417000 1.00800 0 + 30870 TIP3 2202 TIP3 OH2 OT -0.834000 15.9994 0 + 30871 TIP3 2202 TIP3 H1 HT 0.417000 1.00800 0 + 30872 TIP3 2202 TIP3 H2 HT 0.417000 1.00800 0 + 30873 TIP3 2203 TIP3 OH2 OT -0.834000 15.9994 0 + 30874 TIP3 2203 TIP3 H1 HT 0.417000 1.00800 0 + 30875 TIP3 2203 TIP3 H2 HT 0.417000 1.00800 0 + 30876 TIP3 2204 TIP3 OH2 OT -0.834000 15.9994 0 + 30877 TIP3 2204 TIP3 H1 HT 0.417000 1.00800 0 + 30878 TIP3 2204 TIP3 H2 HT 0.417000 1.00800 0 + 30879 TIP3 2205 TIP3 OH2 OT -0.834000 15.9994 0 + 30880 TIP3 2205 TIP3 H1 HT 0.417000 1.00800 0 + 30881 TIP3 2205 TIP3 H2 HT 0.417000 1.00800 0 + 30882 TIP3 2206 TIP3 OH2 OT -0.834000 15.9994 0 + 30883 TIP3 2206 TIP3 H1 HT 0.417000 1.00800 0 + 30884 TIP3 2206 TIP3 H2 HT 0.417000 1.00800 0 + 30885 TIP3 2207 TIP3 OH2 OT -0.834000 15.9994 0 + 30886 TIP3 2207 TIP3 H1 HT 0.417000 1.00800 0 + 30887 TIP3 2207 TIP3 H2 HT 0.417000 1.00800 0 + 30888 TIP3 2208 TIP3 OH2 OT -0.834000 15.9994 0 + 30889 TIP3 2208 TIP3 H1 HT 0.417000 1.00800 0 + 30890 TIP3 2208 TIP3 H2 HT 0.417000 1.00800 0 + 30891 TIP3 2209 TIP3 OH2 OT -0.834000 15.9994 0 + 30892 TIP3 2209 TIP3 H1 HT 0.417000 1.00800 0 + 30893 TIP3 2209 TIP3 H2 HT 0.417000 1.00800 0 + 30894 TIP3 2210 TIP3 OH2 OT -0.834000 15.9994 0 + 30895 TIP3 2210 TIP3 H1 HT 0.417000 1.00800 0 + 30896 TIP3 2210 TIP3 H2 HT 0.417000 1.00800 0 + 30897 TIP3 2211 TIP3 OH2 OT -0.834000 15.9994 0 + 30898 TIP3 2211 TIP3 H1 HT 0.417000 1.00800 0 + 30899 TIP3 2211 TIP3 H2 HT 0.417000 1.00800 0 + 30900 TIP3 2212 TIP3 OH2 OT -0.834000 15.9994 0 + 30901 TIP3 2212 TIP3 H1 HT 0.417000 1.00800 0 + 30902 TIP3 2212 TIP3 H2 HT 0.417000 1.00800 0 + 30903 TIP3 2213 TIP3 OH2 OT -0.834000 15.9994 0 + 30904 TIP3 2213 TIP3 H1 HT 0.417000 1.00800 0 + 30905 TIP3 2213 TIP3 H2 HT 0.417000 1.00800 0 + 30906 TIP3 2214 TIP3 OH2 OT -0.834000 15.9994 0 + 30907 TIP3 2214 TIP3 H1 HT 0.417000 1.00800 0 + 30908 TIP3 2214 TIP3 H2 HT 0.417000 1.00800 0 + 30909 TIP3 2215 TIP3 OH2 OT -0.834000 15.9994 0 + 30910 TIP3 2215 TIP3 H1 HT 0.417000 1.00800 0 + 30911 TIP3 2215 TIP3 H2 HT 0.417000 1.00800 0 + 30912 TIP3 2216 TIP3 OH2 OT -0.834000 15.9994 0 + 30913 TIP3 2216 TIP3 H1 HT 0.417000 1.00800 0 + 30914 TIP3 2216 TIP3 H2 HT 0.417000 1.00800 0 + 30915 TIP3 2217 TIP3 OH2 OT -0.834000 15.9994 0 + 30916 TIP3 2217 TIP3 H1 HT 0.417000 1.00800 0 + 30917 TIP3 2217 TIP3 H2 HT 0.417000 1.00800 0 + 30918 TIP3 2218 TIP3 OH2 OT -0.834000 15.9994 0 + 30919 TIP3 2218 TIP3 H1 HT 0.417000 1.00800 0 + 30920 TIP3 2218 TIP3 H2 HT 0.417000 1.00800 0 + 30921 TIP3 2219 TIP3 OH2 OT -0.834000 15.9994 0 + 30922 TIP3 2219 TIP3 H1 HT 0.417000 1.00800 0 + 30923 TIP3 2219 TIP3 H2 HT 0.417000 1.00800 0 + 30924 TIP3 2220 TIP3 OH2 OT -0.834000 15.9994 0 + 30925 TIP3 2220 TIP3 H1 HT 0.417000 1.00800 0 + 30926 TIP3 2220 TIP3 H2 HT 0.417000 1.00800 0 + 30927 TIP3 2221 TIP3 OH2 OT -0.834000 15.9994 0 + 30928 TIP3 2221 TIP3 H1 HT 0.417000 1.00800 0 + 30929 TIP3 2221 TIP3 H2 HT 0.417000 1.00800 0 + 30930 TIP3 2222 TIP3 OH2 OT -0.834000 15.9994 0 + 30931 TIP3 2222 TIP3 H1 HT 0.417000 1.00800 0 + 30932 TIP3 2222 TIP3 H2 HT 0.417000 1.00800 0 + 30933 TIP3 2223 TIP3 OH2 OT -0.834000 15.9994 0 + 30934 TIP3 2223 TIP3 H1 HT 0.417000 1.00800 0 + 30935 TIP3 2223 TIP3 H2 HT 0.417000 1.00800 0 + 30936 TIP3 2224 TIP3 OH2 OT -0.834000 15.9994 0 + 30937 TIP3 2224 TIP3 H1 HT 0.417000 1.00800 0 + 30938 TIP3 2224 TIP3 H2 HT 0.417000 1.00800 0 + 30939 TIP3 2225 TIP3 OH2 OT -0.834000 15.9994 0 + 30940 TIP3 2225 TIP3 H1 HT 0.417000 1.00800 0 + 30941 TIP3 2225 TIP3 H2 HT 0.417000 1.00800 0 + 30942 TIP3 2226 TIP3 OH2 OT -0.834000 15.9994 0 + 30943 TIP3 2226 TIP3 H1 HT 0.417000 1.00800 0 + 30944 TIP3 2226 TIP3 H2 HT 0.417000 1.00800 0 + 30945 TIP3 2227 TIP3 OH2 OT -0.834000 15.9994 0 + 30946 TIP3 2227 TIP3 H1 HT 0.417000 1.00800 0 + 30947 TIP3 2227 TIP3 H2 HT 0.417000 1.00800 0 + 30948 TIP3 2228 TIP3 OH2 OT -0.834000 15.9994 0 + 30949 TIP3 2228 TIP3 H1 HT 0.417000 1.00800 0 + 30950 TIP3 2228 TIP3 H2 HT 0.417000 1.00800 0 + 30951 TIP3 2229 TIP3 OH2 OT -0.834000 15.9994 0 + 30952 TIP3 2229 TIP3 H1 HT 0.417000 1.00800 0 + 30953 TIP3 2229 TIP3 H2 HT 0.417000 1.00800 0 + 30954 TIP3 2230 TIP3 OH2 OT -0.834000 15.9994 0 + 30955 TIP3 2230 TIP3 H1 HT 0.417000 1.00800 0 + 30956 TIP3 2230 TIP3 H2 HT 0.417000 1.00800 0 + 30957 TIP3 2231 TIP3 OH2 OT -0.834000 15.9994 0 + 30958 TIP3 2231 TIP3 H1 HT 0.417000 1.00800 0 + 30959 TIP3 2231 TIP3 H2 HT 0.417000 1.00800 0 + 30960 TIP3 2232 TIP3 OH2 OT -0.834000 15.9994 0 + 30961 TIP3 2232 TIP3 H1 HT 0.417000 1.00800 0 + 30962 TIP3 2232 TIP3 H2 HT 0.417000 1.00800 0 + 30963 TIP3 2233 TIP3 OH2 OT -0.834000 15.9994 0 + 30964 TIP3 2233 TIP3 H1 HT 0.417000 1.00800 0 + 30965 TIP3 2233 TIP3 H2 HT 0.417000 1.00800 0 + 30966 TIP3 2234 TIP3 OH2 OT -0.834000 15.9994 0 + 30967 TIP3 2234 TIP3 H1 HT 0.417000 1.00800 0 + 30968 TIP3 2234 TIP3 H2 HT 0.417000 1.00800 0 + 30969 TIP3 2235 TIP3 OH2 OT -0.834000 15.9994 0 + 30970 TIP3 2235 TIP3 H1 HT 0.417000 1.00800 0 + 30971 TIP3 2235 TIP3 H2 HT 0.417000 1.00800 0 + 30972 TIP3 2236 TIP3 OH2 OT -0.834000 15.9994 0 + 30973 TIP3 2236 TIP3 H1 HT 0.417000 1.00800 0 + 30974 TIP3 2236 TIP3 H2 HT 0.417000 1.00800 0 + 30975 TIP3 2237 TIP3 OH2 OT -0.834000 15.9994 0 + 30976 TIP3 2237 TIP3 H1 HT 0.417000 1.00800 0 + 30977 TIP3 2237 TIP3 H2 HT 0.417000 1.00800 0 + 30978 TIP3 2238 TIP3 OH2 OT -0.834000 15.9994 0 + 30979 TIP3 2238 TIP3 H1 HT 0.417000 1.00800 0 + 30980 TIP3 2238 TIP3 H2 HT 0.417000 1.00800 0 + 30981 TIP3 2239 TIP3 OH2 OT -0.834000 15.9994 0 + 30982 TIP3 2239 TIP3 H1 HT 0.417000 1.00800 0 + 30983 TIP3 2239 TIP3 H2 HT 0.417000 1.00800 0 + 30984 TIP3 2240 TIP3 OH2 OT -0.834000 15.9994 0 + 30985 TIP3 2240 TIP3 H1 HT 0.417000 1.00800 0 + 30986 TIP3 2240 TIP3 H2 HT 0.417000 1.00800 0 + 30987 TIP3 2241 TIP3 OH2 OT -0.834000 15.9994 0 + 30988 TIP3 2241 TIP3 H1 HT 0.417000 1.00800 0 + 30989 TIP3 2241 TIP3 H2 HT 0.417000 1.00800 0 + 30990 TIP3 2242 TIP3 OH2 OT -0.834000 15.9994 0 + 30991 TIP3 2242 TIP3 H1 HT 0.417000 1.00800 0 + 30992 TIP3 2242 TIP3 H2 HT 0.417000 1.00800 0 + 30993 TIP3 2243 TIP3 OH2 OT -0.834000 15.9994 0 + 30994 TIP3 2243 TIP3 H1 HT 0.417000 1.00800 0 + 30995 TIP3 2243 TIP3 H2 HT 0.417000 1.00800 0 + 30996 TIP3 2244 TIP3 OH2 OT -0.834000 15.9994 0 + 30997 TIP3 2244 TIP3 H1 HT 0.417000 1.00800 0 + 30998 TIP3 2244 TIP3 H2 HT 0.417000 1.00800 0 + 30999 TIP3 2245 TIP3 OH2 OT -0.834000 15.9994 0 + 31000 TIP3 2245 TIP3 H1 HT 0.417000 1.00800 0 + 31001 TIP3 2245 TIP3 H2 HT 0.417000 1.00800 0 + 31002 TIP3 2246 TIP3 OH2 OT -0.834000 15.9994 0 + 31003 TIP3 2246 TIP3 H1 HT 0.417000 1.00800 0 + 31004 TIP3 2246 TIP3 H2 HT 0.417000 1.00800 0 + 31005 TIP3 2247 TIP3 OH2 OT -0.834000 15.9994 0 + 31006 TIP3 2247 TIP3 H1 HT 0.417000 1.00800 0 + 31007 TIP3 2247 TIP3 H2 HT 0.417000 1.00800 0 + 31008 TIP3 2248 TIP3 OH2 OT -0.834000 15.9994 0 + 31009 TIP3 2248 TIP3 H1 HT 0.417000 1.00800 0 + 31010 TIP3 2248 TIP3 H2 HT 0.417000 1.00800 0 + 31011 TIP3 2249 TIP3 OH2 OT -0.834000 15.9994 0 + 31012 TIP3 2249 TIP3 H1 HT 0.417000 1.00800 0 + 31013 TIP3 2249 TIP3 H2 HT 0.417000 1.00800 0 + 31014 TIP3 2250 TIP3 OH2 OT -0.834000 15.9994 0 + 31015 TIP3 2250 TIP3 H1 HT 0.417000 1.00800 0 + 31016 TIP3 2250 TIP3 H2 HT 0.417000 1.00800 0 + 31017 TIP3 2251 TIP3 OH2 OT -0.834000 15.9994 0 + 31018 TIP3 2251 TIP3 H1 HT 0.417000 1.00800 0 + 31019 TIP3 2251 TIP3 H2 HT 0.417000 1.00800 0 + 31020 TIP3 2252 TIP3 OH2 OT -0.834000 15.9994 0 + 31021 TIP3 2252 TIP3 H1 HT 0.417000 1.00800 0 + 31022 TIP3 2252 TIP3 H2 HT 0.417000 1.00800 0 + 31023 TIP3 2253 TIP3 OH2 OT -0.834000 15.9994 0 + 31024 TIP3 2253 TIP3 H1 HT 0.417000 1.00800 0 + 31025 TIP3 2253 TIP3 H2 HT 0.417000 1.00800 0 + 31026 TIP3 2254 TIP3 OH2 OT -0.834000 15.9994 0 + 31027 TIP3 2254 TIP3 H1 HT 0.417000 1.00800 0 + 31028 TIP3 2254 TIP3 H2 HT 0.417000 1.00800 0 + 31029 TIP3 2255 TIP3 OH2 OT -0.834000 15.9994 0 + 31030 TIP3 2255 TIP3 H1 HT 0.417000 1.00800 0 + 31031 TIP3 2255 TIP3 H2 HT 0.417000 1.00800 0 + 31032 TIP3 2256 TIP3 OH2 OT -0.834000 15.9994 0 + 31033 TIP3 2256 TIP3 H1 HT 0.417000 1.00800 0 + 31034 TIP3 2256 TIP3 H2 HT 0.417000 1.00800 0 + 31035 TIP3 2257 TIP3 OH2 OT -0.834000 15.9994 0 + 31036 TIP3 2257 TIP3 H1 HT 0.417000 1.00800 0 + 31037 TIP3 2257 TIP3 H2 HT 0.417000 1.00800 0 + 31038 TIP3 2258 TIP3 OH2 OT -0.834000 15.9994 0 + 31039 TIP3 2258 TIP3 H1 HT 0.417000 1.00800 0 + 31040 TIP3 2258 TIP3 H2 HT 0.417000 1.00800 0 + 31041 TIP3 2259 TIP3 OH2 OT -0.834000 15.9994 0 + 31042 TIP3 2259 TIP3 H1 HT 0.417000 1.00800 0 + 31043 TIP3 2259 TIP3 H2 HT 0.417000 1.00800 0 + 31044 TIP3 2260 TIP3 OH2 OT -0.834000 15.9994 0 + 31045 TIP3 2260 TIP3 H1 HT 0.417000 1.00800 0 + 31046 TIP3 2260 TIP3 H2 HT 0.417000 1.00800 0 + 31047 TIP3 2261 TIP3 OH2 OT -0.834000 15.9994 0 + 31048 TIP3 2261 TIP3 H1 HT 0.417000 1.00800 0 + 31049 TIP3 2261 TIP3 H2 HT 0.417000 1.00800 0 + 31050 TIP3 2262 TIP3 OH2 OT -0.834000 15.9994 0 + 31051 TIP3 2262 TIP3 H1 HT 0.417000 1.00800 0 + 31052 TIP3 2262 TIP3 H2 HT 0.417000 1.00800 0 + 31053 TIP3 2263 TIP3 OH2 OT -0.834000 15.9994 0 + 31054 TIP3 2263 TIP3 H1 HT 0.417000 1.00800 0 + 31055 TIP3 2263 TIP3 H2 HT 0.417000 1.00800 0 + 31056 TIP3 2264 TIP3 OH2 OT -0.834000 15.9994 0 + 31057 TIP3 2264 TIP3 H1 HT 0.417000 1.00800 0 + 31058 TIP3 2264 TIP3 H2 HT 0.417000 1.00800 0 + 31059 TIP3 2265 TIP3 OH2 OT -0.834000 15.9994 0 + 31060 TIP3 2265 TIP3 H1 HT 0.417000 1.00800 0 + 31061 TIP3 2265 TIP3 H2 HT 0.417000 1.00800 0 + 31062 TIP3 2266 TIP3 OH2 OT -0.834000 15.9994 0 + 31063 TIP3 2266 TIP3 H1 HT 0.417000 1.00800 0 + 31064 TIP3 2266 TIP3 H2 HT 0.417000 1.00800 0 + 31065 TIP3 2267 TIP3 OH2 OT -0.834000 15.9994 0 + 31066 TIP3 2267 TIP3 H1 HT 0.417000 1.00800 0 + 31067 TIP3 2267 TIP3 H2 HT 0.417000 1.00800 0 + 31068 TIP3 2268 TIP3 OH2 OT -0.834000 15.9994 0 + 31069 TIP3 2268 TIP3 H1 HT 0.417000 1.00800 0 + 31070 TIP3 2268 TIP3 H2 HT 0.417000 1.00800 0 + 31071 TIP3 2269 TIP3 OH2 OT -0.834000 15.9994 0 + 31072 TIP3 2269 TIP3 H1 HT 0.417000 1.00800 0 + 31073 TIP3 2269 TIP3 H2 HT 0.417000 1.00800 0 + 31074 TIP3 2270 TIP3 OH2 OT -0.834000 15.9994 0 + 31075 TIP3 2270 TIP3 H1 HT 0.417000 1.00800 0 + 31076 TIP3 2270 TIP3 H2 HT 0.417000 1.00800 0 + 31077 TIP3 2271 TIP3 OH2 OT -0.834000 15.9994 0 + 31078 TIP3 2271 TIP3 H1 HT 0.417000 1.00800 0 + 31079 TIP3 2271 TIP3 H2 HT 0.417000 1.00800 0 + 31080 TIP3 2272 TIP3 OH2 OT -0.834000 15.9994 0 + 31081 TIP3 2272 TIP3 H1 HT 0.417000 1.00800 0 + 31082 TIP3 2272 TIP3 H2 HT 0.417000 1.00800 0 + 31083 TIP3 2273 TIP3 OH2 OT -0.834000 15.9994 0 + 31084 TIP3 2273 TIP3 H1 HT 0.417000 1.00800 0 + 31085 TIP3 2273 TIP3 H2 HT 0.417000 1.00800 0 + 31086 TIP3 2274 TIP3 OH2 OT -0.834000 15.9994 0 + 31087 TIP3 2274 TIP3 H1 HT 0.417000 1.00800 0 + 31088 TIP3 2274 TIP3 H2 HT 0.417000 1.00800 0 + 31089 TIP3 2275 TIP3 OH2 OT -0.834000 15.9994 0 + 31090 TIP3 2275 TIP3 H1 HT 0.417000 1.00800 0 + 31091 TIP3 2275 TIP3 H2 HT 0.417000 1.00800 0 + 31092 TIP3 2276 TIP3 OH2 OT -0.834000 15.9994 0 + 31093 TIP3 2276 TIP3 H1 HT 0.417000 1.00800 0 + 31094 TIP3 2276 TIP3 H2 HT 0.417000 1.00800 0 + 31095 TIP3 2277 TIP3 OH2 OT -0.834000 15.9994 0 + 31096 TIP3 2277 TIP3 H1 HT 0.417000 1.00800 0 + 31097 TIP3 2277 TIP3 H2 HT 0.417000 1.00800 0 + 31098 TIP3 2278 TIP3 OH2 OT -0.834000 15.9994 0 + 31099 TIP3 2278 TIP3 H1 HT 0.417000 1.00800 0 + 31100 TIP3 2278 TIP3 H2 HT 0.417000 1.00800 0 + 31101 TIP3 2279 TIP3 OH2 OT -0.834000 15.9994 0 + 31102 TIP3 2279 TIP3 H1 HT 0.417000 1.00800 0 + 31103 TIP3 2279 TIP3 H2 HT 0.417000 1.00800 0 + 31104 TIP3 2280 TIP3 OH2 OT -0.834000 15.9994 0 + 31105 TIP3 2280 TIP3 H1 HT 0.417000 1.00800 0 + 31106 TIP3 2280 TIP3 H2 HT 0.417000 1.00800 0 + 31107 TIP3 2281 TIP3 OH2 OT -0.834000 15.9994 0 + 31108 TIP3 2281 TIP3 H1 HT 0.417000 1.00800 0 + 31109 TIP3 2281 TIP3 H2 HT 0.417000 1.00800 0 + 31110 TIP3 2282 TIP3 OH2 OT -0.834000 15.9994 0 + 31111 TIP3 2282 TIP3 H1 HT 0.417000 1.00800 0 + 31112 TIP3 2282 TIP3 H2 HT 0.417000 1.00800 0 + 31113 TIP3 2283 TIP3 OH2 OT -0.834000 15.9994 0 + 31114 TIP3 2283 TIP3 H1 HT 0.417000 1.00800 0 + 31115 TIP3 2283 TIP3 H2 HT 0.417000 1.00800 0 + 31116 TIP3 2284 TIP3 OH2 OT -0.834000 15.9994 0 + 31117 TIP3 2284 TIP3 H1 HT 0.417000 1.00800 0 + 31118 TIP3 2284 TIP3 H2 HT 0.417000 1.00800 0 + 31119 TIP3 2285 TIP3 OH2 OT -0.834000 15.9994 0 + 31120 TIP3 2285 TIP3 H1 HT 0.417000 1.00800 0 + 31121 TIP3 2285 TIP3 H2 HT 0.417000 1.00800 0 + 31122 TIP3 2286 TIP3 OH2 OT -0.834000 15.9994 0 + 31123 TIP3 2286 TIP3 H1 HT 0.417000 1.00800 0 + 31124 TIP3 2286 TIP3 H2 HT 0.417000 1.00800 0 + 31125 TIP3 2287 TIP3 OH2 OT -0.834000 15.9994 0 + 31126 TIP3 2287 TIP3 H1 HT 0.417000 1.00800 0 + 31127 TIP3 2287 TIP3 H2 HT 0.417000 1.00800 0 + 31128 TIP3 2288 TIP3 OH2 OT -0.834000 15.9994 0 + 31129 TIP3 2288 TIP3 H1 HT 0.417000 1.00800 0 + 31130 TIP3 2288 TIP3 H2 HT 0.417000 1.00800 0 + 31131 TIP3 2289 TIP3 OH2 OT -0.834000 15.9994 0 + 31132 TIP3 2289 TIP3 H1 HT 0.417000 1.00800 0 + 31133 TIP3 2289 TIP3 H2 HT 0.417000 1.00800 0 + 31134 TIP3 2290 TIP3 OH2 OT -0.834000 15.9994 0 + 31135 TIP3 2290 TIP3 H1 HT 0.417000 1.00800 0 + 31136 TIP3 2290 TIP3 H2 HT 0.417000 1.00800 0 + 31137 TIP3 2291 TIP3 OH2 OT -0.834000 15.9994 0 + 31138 TIP3 2291 TIP3 H1 HT 0.417000 1.00800 0 + 31139 TIP3 2291 TIP3 H2 HT 0.417000 1.00800 0 + 31140 TIP3 2292 TIP3 OH2 OT -0.834000 15.9994 0 + 31141 TIP3 2292 TIP3 H1 HT 0.417000 1.00800 0 + 31142 TIP3 2292 TIP3 H2 HT 0.417000 1.00800 0 + 31143 TIP3 2293 TIP3 OH2 OT -0.834000 15.9994 0 + 31144 TIP3 2293 TIP3 H1 HT 0.417000 1.00800 0 + 31145 TIP3 2293 TIP3 H2 HT 0.417000 1.00800 0 + 31146 TIP3 2294 TIP3 OH2 OT -0.834000 15.9994 0 + 31147 TIP3 2294 TIP3 H1 HT 0.417000 1.00800 0 + 31148 TIP3 2294 TIP3 H2 HT 0.417000 1.00800 0 + 31149 TIP3 2295 TIP3 OH2 OT -0.834000 15.9994 0 + 31150 TIP3 2295 TIP3 H1 HT 0.417000 1.00800 0 + 31151 TIP3 2295 TIP3 H2 HT 0.417000 1.00800 0 + 31152 TIP3 2296 TIP3 OH2 OT -0.834000 15.9994 0 + 31153 TIP3 2296 TIP3 H1 HT 0.417000 1.00800 0 + 31154 TIP3 2296 TIP3 H2 HT 0.417000 1.00800 0 + 31155 TIP3 2297 TIP3 OH2 OT -0.834000 15.9994 0 + 31156 TIP3 2297 TIP3 H1 HT 0.417000 1.00800 0 + 31157 TIP3 2297 TIP3 H2 HT 0.417000 1.00800 0 + 31158 TIP3 2298 TIP3 OH2 OT -0.834000 15.9994 0 + 31159 TIP3 2298 TIP3 H1 HT 0.417000 1.00800 0 + 31160 TIP3 2298 TIP3 H2 HT 0.417000 1.00800 0 + 31161 TIP3 2299 TIP3 OH2 OT -0.834000 15.9994 0 + 31162 TIP3 2299 TIP3 H1 HT 0.417000 1.00800 0 + 31163 TIP3 2299 TIP3 H2 HT 0.417000 1.00800 0 + 31164 TIP3 2300 TIP3 OH2 OT -0.834000 15.9994 0 + 31165 TIP3 2300 TIP3 H1 HT 0.417000 1.00800 0 + 31166 TIP3 2300 TIP3 H2 HT 0.417000 1.00800 0 + 31167 TIP3 2301 TIP3 OH2 OT -0.834000 15.9994 0 + 31168 TIP3 2301 TIP3 H1 HT 0.417000 1.00800 0 + 31169 TIP3 2301 TIP3 H2 HT 0.417000 1.00800 0 + 31170 TIP3 2302 TIP3 OH2 OT -0.834000 15.9994 0 + 31171 TIP3 2302 TIP3 H1 HT 0.417000 1.00800 0 + 31172 TIP3 2302 TIP3 H2 HT 0.417000 1.00800 0 + 31173 TIP3 2303 TIP3 OH2 OT -0.834000 15.9994 0 + 31174 TIP3 2303 TIP3 H1 HT 0.417000 1.00800 0 + 31175 TIP3 2303 TIP3 H2 HT 0.417000 1.00800 0 + 31176 TIP3 2304 TIP3 OH2 OT -0.834000 15.9994 0 + 31177 TIP3 2304 TIP3 H1 HT 0.417000 1.00800 0 + 31178 TIP3 2304 TIP3 H2 HT 0.417000 1.00800 0 + 31179 TIP3 2305 TIP3 OH2 OT -0.834000 15.9994 0 + 31180 TIP3 2305 TIP3 H1 HT 0.417000 1.00800 0 + 31181 TIP3 2305 TIP3 H2 HT 0.417000 1.00800 0 + 31182 TIP3 2306 TIP3 OH2 OT -0.834000 15.9994 0 + 31183 TIP3 2306 TIP3 H1 HT 0.417000 1.00800 0 + 31184 TIP3 2306 TIP3 H2 HT 0.417000 1.00800 0 + 31185 TIP3 2307 TIP3 OH2 OT -0.834000 15.9994 0 + 31186 TIP3 2307 TIP3 H1 HT 0.417000 1.00800 0 + 31187 TIP3 2307 TIP3 H2 HT 0.417000 1.00800 0 + 31188 TIP3 2308 TIP3 OH2 OT -0.834000 15.9994 0 + 31189 TIP3 2308 TIP3 H1 HT 0.417000 1.00800 0 + 31190 TIP3 2308 TIP3 H2 HT 0.417000 1.00800 0 + 31191 TIP3 2309 TIP3 OH2 OT -0.834000 15.9994 0 + 31192 TIP3 2309 TIP3 H1 HT 0.417000 1.00800 0 + 31193 TIP3 2309 TIP3 H2 HT 0.417000 1.00800 0 + 31194 TIP3 2310 TIP3 OH2 OT -0.834000 15.9994 0 + 31195 TIP3 2310 TIP3 H1 HT 0.417000 1.00800 0 + 31196 TIP3 2310 TIP3 H2 HT 0.417000 1.00800 0 + 31197 TIP3 2311 TIP3 OH2 OT -0.834000 15.9994 0 + 31198 TIP3 2311 TIP3 H1 HT 0.417000 1.00800 0 + 31199 TIP3 2311 TIP3 H2 HT 0.417000 1.00800 0 + 31200 TIP3 2312 TIP3 OH2 OT -0.834000 15.9994 0 + 31201 TIP3 2312 TIP3 H1 HT 0.417000 1.00800 0 + 31202 TIP3 2312 TIP3 H2 HT 0.417000 1.00800 0 + 31203 TIP3 2313 TIP3 OH2 OT -0.834000 15.9994 0 + 31204 TIP3 2313 TIP3 H1 HT 0.417000 1.00800 0 + 31205 TIP3 2313 TIP3 H2 HT 0.417000 1.00800 0 + 31206 TIP3 2314 TIP3 OH2 OT -0.834000 15.9994 0 + 31207 TIP3 2314 TIP3 H1 HT 0.417000 1.00800 0 + 31208 TIP3 2314 TIP3 H2 HT 0.417000 1.00800 0 + 31209 TIP3 2315 TIP3 OH2 OT -0.834000 15.9994 0 + 31210 TIP3 2315 TIP3 H1 HT 0.417000 1.00800 0 + 31211 TIP3 2315 TIP3 H2 HT 0.417000 1.00800 0 + 31212 TIP3 2316 TIP3 OH2 OT -0.834000 15.9994 0 + 31213 TIP3 2316 TIP3 H1 HT 0.417000 1.00800 0 + 31214 TIP3 2316 TIP3 H2 HT 0.417000 1.00800 0 + 31215 TIP3 2317 TIP3 OH2 OT -0.834000 15.9994 0 + 31216 TIP3 2317 TIP3 H1 HT 0.417000 1.00800 0 + 31217 TIP3 2317 TIP3 H2 HT 0.417000 1.00800 0 + 31218 TIP3 2318 TIP3 OH2 OT -0.834000 15.9994 0 + 31219 TIP3 2318 TIP3 H1 HT 0.417000 1.00800 0 + 31220 TIP3 2318 TIP3 H2 HT 0.417000 1.00800 0 + 31221 TIP3 2319 TIP3 OH2 OT -0.834000 15.9994 0 + 31222 TIP3 2319 TIP3 H1 HT 0.417000 1.00800 0 + 31223 TIP3 2319 TIP3 H2 HT 0.417000 1.00800 0 + 31224 TIP3 2320 TIP3 OH2 OT -0.834000 15.9994 0 + 31225 TIP3 2320 TIP3 H1 HT 0.417000 1.00800 0 + 31226 TIP3 2320 TIP3 H2 HT 0.417000 1.00800 0 + 31227 TIP3 2321 TIP3 OH2 OT -0.834000 15.9994 0 + 31228 TIP3 2321 TIP3 H1 HT 0.417000 1.00800 0 + 31229 TIP3 2321 TIP3 H2 HT 0.417000 1.00800 0 + 31230 TIP3 2322 TIP3 OH2 OT -0.834000 15.9994 0 + 31231 TIP3 2322 TIP3 H1 HT 0.417000 1.00800 0 + 31232 TIP3 2322 TIP3 H2 HT 0.417000 1.00800 0 + 31233 TIP3 2323 TIP3 OH2 OT -0.834000 15.9994 0 + 31234 TIP3 2323 TIP3 H1 HT 0.417000 1.00800 0 + 31235 TIP3 2323 TIP3 H2 HT 0.417000 1.00800 0 + 31236 TIP3 2324 TIP3 OH2 OT -0.834000 15.9994 0 + 31237 TIP3 2324 TIP3 H1 HT 0.417000 1.00800 0 + 31238 TIP3 2324 TIP3 H2 HT 0.417000 1.00800 0 + 31239 TIP3 2325 TIP3 OH2 OT -0.834000 15.9994 0 + 31240 TIP3 2325 TIP3 H1 HT 0.417000 1.00800 0 + 31241 TIP3 2325 TIP3 H2 HT 0.417000 1.00800 0 + 31242 TIP3 2326 TIP3 OH2 OT -0.834000 15.9994 0 + 31243 TIP3 2326 TIP3 H1 HT 0.417000 1.00800 0 + 31244 TIP3 2326 TIP3 H2 HT 0.417000 1.00800 0 + 31245 TIP3 2327 TIP3 OH2 OT -0.834000 15.9994 0 + 31246 TIP3 2327 TIP3 H1 HT 0.417000 1.00800 0 + 31247 TIP3 2327 TIP3 H2 HT 0.417000 1.00800 0 + 31248 TIP3 2328 TIP3 OH2 OT -0.834000 15.9994 0 + 31249 TIP3 2328 TIP3 H1 HT 0.417000 1.00800 0 + 31250 TIP3 2328 TIP3 H2 HT 0.417000 1.00800 0 + 31251 TIP3 2329 TIP3 OH2 OT -0.834000 15.9994 0 + 31252 TIP3 2329 TIP3 H1 HT 0.417000 1.00800 0 + 31253 TIP3 2329 TIP3 H2 HT 0.417000 1.00800 0 + 31254 TIP3 2330 TIP3 OH2 OT -0.834000 15.9994 0 + 31255 TIP3 2330 TIP3 H1 HT 0.417000 1.00800 0 + 31256 TIP3 2330 TIP3 H2 HT 0.417000 1.00800 0 + 31257 TIP3 2331 TIP3 OH2 OT -0.834000 15.9994 0 + 31258 TIP3 2331 TIP3 H1 HT 0.417000 1.00800 0 + 31259 TIP3 2331 TIP3 H2 HT 0.417000 1.00800 0 + 31260 TIP3 2332 TIP3 OH2 OT -0.834000 15.9994 0 + 31261 TIP3 2332 TIP3 H1 HT 0.417000 1.00800 0 + 31262 TIP3 2332 TIP3 H2 HT 0.417000 1.00800 0 + 31263 TIP3 2333 TIP3 OH2 OT -0.834000 15.9994 0 + 31264 TIP3 2333 TIP3 H1 HT 0.417000 1.00800 0 + 31265 TIP3 2333 TIP3 H2 HT 0.417000 1.00800 0 + 31266 TIP3 2334 TIP3 OH2 OT -0.834000 15.9994 0 + 31267 TIP3 2334 TIP3 H1 HT 0.417000 1.00800 0 + 31268 TIP3 2334 TIP3 H2 HT 0.417000 1.00800 0 + 31269 TIP3 2335 TIP3 OH2 OT -0.834000 15.9994 0 + 31270 TIP3 2335 TIP3 H1 HT 0.417000 1.00800 0 + 31271 TIP3 2335 TIP3 H2 HT 0.417000 1.00800 0 + 31272 TIP3 2336 TIP3 OH2 OT -0.834000 15.9994 0 + 31273 TIP3 2336 TIP3 H1 HT 0.417000 1.00800 0 + 31274 TIP3 2336 TIP3 H2 HT 0.417000 1.00800 0 + 31275 TIP3 2337 TIP3 OH2 OT -0.834000 15.9994 0 + 31276 TIP3 2337 TIP3 H1 HT 0.417000 1.00800 0 + 31277 TIP3 2337 TIP3 H2 HT 0.417000 1.00800 0 + 31278 TIP3 2338 TIP3 OH2 OT -0.834000 15.9994 0 + 31279 TIP3 2338 TIP3 H1 HT 0.417000 1.00800 0 + 31280 TIP3 2338 TIP3 H2 HT 0.417000 1.00800 0 + 31281 TIP3 2339 TIP3 OH2 OT -0.834000 15.9994 0 + 31282 TIP3 2339 TIP3 H1 HT 0.417000 1.00800 0 + 31283 TIP3 2339 TIP3 H2 HT 0.417000 1.00800 0 + 31284 TIP3 2340 TIP3 OH2 OT -0.834000 15.9994 0 + 31285 TIP3 2340 TIP3 H1 HT 0.417000 1.00800 0 + 31286 TIP3 2340 TIP3 H2 HT 0.417000 1.00800 0 + 31287 TIP3 2341 TIP3 OH2 OT -0.834000 15.9994 0 + 31288 TIP3 2341 TIP3 H1 HT 0.417000 1.00800 0 + 31289 TIP3 2341 TIP3 H2 HT 0.417000 1.00800 0 + 31290 TIP3 2342 TIP3 OH2 OT -0.834000 15.9994 0 + 31291 TIP3 2342 TIP3 H1 HT 0.417000 1.00800 0 + 31292 TIP3 2342 TIP3 H2 HT 0.417000 1.00800 0 + 31293 TIP3 2343 TIP3 OH2 OT -0.834000 15.9994 0 + 31294 TIP3 2343 TIP3 H1 HT 0.417000 1.00800 0 + 31295 TIP3 2343 TIP3 H2 HT 0.417000 1.00800 0 + 31296 TIP3 2344 TIP3 OH2 OT -0.834000 15.9994 0 + 31297 TIP3 2344 TIP3 H1 HT 0.417000 1.00800 0 + 31298 TIP3 2344 TIP3 H2 HT 0.417000 1.00800 0 + 31299 TIP3 2345 TIP3 OH2 OT -0.834000 15.9994 0 + 31300 TIP3 2345 TIP3 H1 HT 0.417000 1.00800 0 + 31301 TIP3 2345 TIP3 H2 HT 0.417000 1.00800 0 + 31302 TIP3 2346 TIP3 OH2 OT -0.834000 15.9994 0 + 31303 TIP3 2346 TIP3 H1 HT 0.417000 1.00800 0 + 31304 TIP3 2346 TIP3 H2 HT 0.417000 1.00800 0 + 31305 TIP3 2347 TIP3 OH2 OT -0.834000 15.9994 0 + 31306 TIP3 2347 TIP3 H1 HT 0.417000 1.00800 0 + 31307 TIP3 2347 TIP3 H2 HT 0.417000 1.00800 0 + 31308 TIP3 2348 TIP3 OH2 OT -0.834000 15.9994 0 + 31309 TIP3 2348 TIP3 H1 HT 0.417000 1.00800 0 + 31310 TIP3 2348 TIP3 H2 HT 0.417000 1.00800 0 + 31311 TIP3 2349 TIP3 OH2 OT -0.834000 15.9994 0 + 31312 TIP3 2349 TIP3 H1 HT 0.417000 1.00800 0 + 31313 TIP3 2349 TIP3 H2 HT 0.417000 1.00800 0 + 31314 TIP3 2350 TIP3 OH2 OT -0.834000 15.9994 0 + 31315 TIP3 2350 TIP3 H1 HT 0.417000 1.00800 0 + 31316 TIP3 2350 TIP3 H2 HT 0.417000 1.00800 0 + 31317 TIP3 2351 TIP3 OH2 OT -0.834000 15.9994 0 + 31318 TIP3 2351 TIP3 H1 HT 0.417000 1.00800 0 + 31319 TIP3 2351 TIP3 H2 HT 0.417000 1.00800 0 + 31320 TIP3 2352 TIP3 OH2 OT -0.834000 15.9994 0 + 31321 TIP3 2352 TIP3 H1 HT 0.417000 1.00800 0 + 31322 TIP3 2352 TIP3 H2 HT 0.417000 1.00800 0 + 31323 TIP3 2353 TIP3 OH2 OT -0.834000 15.9994 0 + 31324 TIP3 2353 TIP3 H1 HT 0.417000 1.00800 0 + 31325 TIP3 2353 TIP3 H2 HT 0.417000 1.00800 0 + 31326 TIP3 2354 TIP3 OH2 OT -0.834000 15.9994 0 + 31327 TIP3 2354 TIP3 H1 HT 0.417000 1.00800 0 + 31328 TIP3 2354 TIP3 H2 HT 0.417000 1.00800 0 + 31329 TIP3 2355 TIP3 OH2 OT -0.834000 15.9994 0 + 31330 TIP3 2355 TIP3 H1 HT 0.417000 1.00800 0 + 31331 TIP3 2355 TIP3 H2 HT 0.417000 1.00800 0 + 31332 TIP3 2356 TIP3 OH2 OT -0.834000 15.9994 0 + 31333 TIP3 2356 TIP3 H1 HT 0.417000 1.00800 0 + 31334 TIP3 2356 TIP3 H2 HT 0.417000 1.00800 0 + 31335 TIP3 2357 TIP3 OH2 OT -0.834000 15.9994 0 + 31336 TIP3 2357 TIP3 H1 HT 0.417000 1.00800 0 + 31337 TIP3 2357 TIP3 H2 HT 0.417000 1.00800 0 + 31338 TIP3 2358 TIP3 OH2 OT -0.834000 15.9994 0 + 31339 TIP3 2358 TIP3 H1 HT 0.417000 1.00800 0 + 31340 TIP3 2358 TIP3 H2 HT 0.417000 1.00800 0 + 31341 TIP3 2359 TIP3 OH2 OT -0.834000 15.9994 0 + 31342 TIP3 2359 TIP3 H1 HT 0.417000 1.00800 0 + 31343 TIP3 2359 TIP3 H2 HT 0.417000 1.00800 0 + 31344 TIP3 2360 TIP3 OH2 OT -0.834000 15.9994 0 + 31345 TIP3 2360 TIP3 H1 HT 0.417000 1.00800 0 + 31346 TIP3 2360 TIP3 H2 HT 0.417000 1.00800 0 + 31347 TIP3 2361 TIP3 OH2 OT -0.834000 15.9994 0 + 31348 TIP3 2361 TIP3 H1 HT 0.417000 1.00800 0 + 31349 TIP3 2361 TIP3 H2 HT 0.417000 1.00800 0 + 31350 TIP3 2362 TIP3 OH2 OT -0.834000 15.9994 0 + 31351 TIP3 2362 TIP3 H1 HT 0.417000 1.00800 0 + 31352 TIP3 2362 TIP3 H2 HT 0.417000 1.00800 0 + 31353 TIP3 2363 TIP3 OH2 OT -0.834000 15.9994 0 + 31354 TIP3 2363 TIP3 H1 HT 0.417000 1.00800 0 + 31355 TIP3 2363 TIP3 H2 HT 0.417000 1.00800 0 + 31356 TIP3 2364 TIP3 OH2 OT -0.834000 15.9994 0 + 31357 TIP3 2364 TIP3 H1 HT 0.417000 1.00800 0 + 31358 TIP3 2364 TIP3 H2 HT 0.417000 1.00800 0 + 31359 TIP3 2365 TIP3 OH2 OT -0.834000 15.9994 0 + 31360 TIP3 2365 TIP3 H1 HT 0.417000 1.00800 0 + 31361 TIP3 2365 TIP3 H2 HT 0.417000 1.00800 0 + 31362 TIP3 2366 TIP3 OH2 OT -0.834000 15.9994 0 + 31363 TIP3 2366 TIP3 H1 HT 0.417000 1.00800 0 + 31364 TIP3 2366 TIP3 H2 HT 0.417000 1.00800 0 + 31365 TIP3 2367 TIP3 OH2 OT -0.834000 15.9994 0 + 31366 TIP3 2367 TIP3 H1 HT 0.417000 1.00800 0 + 31367 TIP3 2367 TIP3 H2 HT 0.417000 1.00800 0 + 31368 TIP3 2368 TIP3 OH2 OT -0.834000 15.9994 0 + 31369 TIP3 2368 TIP3 H1 HT 0.417000 1.00800 0 + 31370 TIP3 2368 TIP3 H2 HT 0.417000 1.00800 0 + 31371 TIP3 2369 TIP3 OH2 OT -0.834000 15.9994 0 + 31372 TIP3 2369 TIP3 H1 HT 0.417000 1.00800 0 + 31373 TIP3 2369 TIP3 H2 HT 0.417000 1.00800 0 + 31374 TIP3 2370 TIP3 OH2 OT -0.834000 15.9994 0 + 31375 TIP3 2370 TIP3 H1 HT 0.417000 1.00800 0 + 31376 TIP3 2370 TIP3 H2 HT 0.417000 1.00800 0 + 31377 TIP3 2371 TIP3 OH2 OT -0.834000 15.9994 0 + 31378 TIP3 2371 TIP3 H1 HT 0.417000 1.00800 0 + 31379 TIP3 2371 TIP3 H2 HT 0.417000 1.00800 0 + 31380 TIP3 2372 TIP3 OH2 OT -0.834000 15.9994 0 + 31381 TIP3 2372 TIP3 H1 HT 0.417000 1.00800 0 + 31382 TIP3 2372 TIP3 H2 HT 0.417000 1.00800 0 + 31383 TIP3 2373 TIP3 OH2 OT -0.834000 15.9994 0 + 31384 TIP3 2373 TIP3 H1 HT 0.417000 1.00800 0 + 31385 TIP3 2373 TIP3 H2 HT 0.417000 1.00800 0 + 31386 TIP3 2374 TIP3 OH2 OT -0.834000 15.9994 0 + 31387 TIP3 2374 TIP3 H1 HT 0.417000 1.00800 0 + 31388 TIP3 2374 TIP3 H2 HT 0.417000 1.00800 0 + 31389 TIP3 2375 TIP3 OH2 OT -0.834000 15.9994 0 + 31390 TIP3 2375 TIP3 H1 HT 0.417000 1.00800 0 + 31391 TIP3 2375 TIP3 H2 HT 0.417000 1.00800 0 + 31392 TIP3 2376 TIP3 OH2 OT -0.834000 15.9994 0 + 31393 TIP3 2376 TIP3 H1 HT 0.417000 1.00800 0 + 31394 TIP3 2376 TIP3 H2 HT 0.417000 1.00800 0 + 31395 TIP3 2377 TIP3 OH2 OT -0.834000 15.9994 0 + 31396 TIP3 2377 TIP3 H1 HT 0.417000 1.00800 0 + 31397 TIP3 2377 TIP3 H2 HT 0.417000 1.00800 0 + 31398 TIP3 2378 TIP3 OH2 OT -0.834000 15.9994 0 + 31399 TIP3 2378 TIP3 H1 HT 0.417000 1.00800 0 + 31400 TIP3 2378 TIP3 H2 HT 0.417000 1.00800 0 + 31401 TIP3 2379 TIP3 OH2 OT -0.834000 15.9994 0 + 31402 TIP3 2379 TIP3 H1 HT 0.417000 1.00800 0 + 31403 TIP3 2379 TIP3 H2 HT 0.417000 1.00800 0 + 31404 TIP3 2380 TIP3 OH2 OT -0.834000 15.9994 0 + 31405 TIP3 2380 TIP3 H1 HT 0.417000 1.00800 0 + 31406 TIP3 2380 TIP3 H2 HT 0.417000 1.00800 0 + 31407 TIP3 2381 TIP3 OH2 OT -0.834000 15.9994 0 + 31408 TIP3 2381 TIP3 H1 HT 0.417000 1.00800 0 + 31409 TIP3 2381 TIP3 H2 HT 0.417000 1.00800 0 + 31410 TIP3 2382 TIP3 OH2 OT -0.834000 15.9994 0 + 31411 TIP3 2382 TIP3 H1 HT 0.417000 1.00800 0 + 31412 TIP3 2382 TIP3 H2 HT 0.417000 1.00800 0 + 31413 TIP3 2383 TIP3 OH2 OT -0.834000 15.9994 0 + 31414 TIP3 2383 TIP3 H1 HT 0.417000 1.00800 0 + 31415 TIP3 2383 TIP3 H2 HT 0.417000 1.00800 0 + 31416 TIP3 2384 TIP3 OH2 OT -0.834000 15.9994 0 + 31417 TIP3 2384 TIP3 H1 HT 0.417000 1.00800 0 + 31418 TIP3 2384 TIP3 H2 HT 0.417000 1.00800 0 + 31419 TIP3 2385 TIP3 OH2 OT -0.834000 15.9994 0 + 31420 TIP3 2385 TIP3 H1 HT 0.417000 1.00800 0 + 31421 TIP3 2385 TIP3 H2 HT 0.417000 1.00800 0 + 31422 TIP3 2386 TIP3 OH2 OT -0.834000 15.9994 0 + 31423 TIP3 2386 TIP3 H1 HT 0.417000 1.00800 0 + 31424 TIP3 2386 TIP3 H2 HT 0.417000 1.00800 0 + 31425 TIP3 2387 TIP3 OH2 OT -0.834000 15.9994 0 + 31426 TIP3 2387 TIP3 H1 HT 0.417000 1.00800 0 + 31427 TIP3 2387 TIP3 H2 HT 0.417000 1.00800 0 + 31428 TIP3 2388 TIP3 OH2 OT -0.834000 15.9994 0 + 31429 TIP3 2388 TIP3 H1 HT 0.417000 1.00800 0 + 31430 TIP3 2388 TIP3 H2 HT 0.417000 1.00800 0 + 31431 TIP3 2389 TIP3 OH2 OT -0.834000 15.9994 0 + 31432 TIP3 2389 TIP3 H1 HT 0.417000 1.00800 0 + 31433 TIP3 2389 TIP3 H2 HT 0.417000 1.00800 0 + 31434 TIP3 2390 TIP3 OH2 OT -0.834000 15.9994 0 + 31435 TIP3 2390 TIP3 H1 HT 0.417000 1.00800 0 + 31436 TIP3 2390 TIP3 H2 HT 0.417000 1.00800 0 + 31437 TIP3 2391 TIP3 OH2 OT -0.834000 15.9994 0 + 31438 TIP3 2391 TIP3 H1 HT 0.417000 1.00800 0 + 31439 TIP3 2391 TIP3 H2 HT 0.417000 1.00800 0 + 31440 TIP3 2392 TIP3 OH2 OT -0.834000 15.9994 0 + 31441 TIP3 2392 TIP3 H1 HT 0.417000 1.00800 0 + 31442 TIP3 2392 TIP3 H2 HT 0.417000 1.00800 0 + 31443 TIP3 2393 TIP3 OH2 OT -0.834000 15.9994 0 + 31444 TIP3 2393 TIP3 H1 HT 0.417000 1.00800 0 + 31445 TIP3 2393 TIP3 H2 HT 0.417000 1.00800 0 + 31446 TIP3 2394 TIP3 OH2 OT -0.834000 15.9994 0 + 31447 TIP3 2394 TIP3 H1 HT 0.417000 1.00800 0 + 31448 TIP3 2394 TIP3 H2 HT 0.417000 1.00800 0 + 31449 TIP3 2395 TIP3 OH2 OT -0.834000 15.9994 0 + 31450 TIP3 2395 TIP3 H1 HT 0.417000 1.00800 0 + 31451 TIP3 2395 TIP3 H2 HT 0.417000 1.00800 0 + 31452 TIP3 2396 TIP3 OH2 OT -0.834000 15.9994 0 + 31453 TIP3 2396 TIP3 H1 HT 0.417000 1.00800 0 + 31454 TIP3 2396 TIP3 H2 HT 0.417000 1.00800 0 + 31455 TIP3 2397 TIP3 OH2 OT -0.834000 15.9994 0 + 31456 TIP3 2397 TIP3 H1 HT 0.417000 1.00800 0 + 31457 TIP3 2397 TIP3 H2 HT 0.417000 1.00800 0 + 31458 TIP3 2398 TIP3 OH2 OT -0.834000 15.9994 0 + 31459 TIP3 2398 TIP3 H1 HT 0.417000 1.00800 0 + 31460 TIP3 2398 TIP3 H2 HT 0.417000 1.00800 0 + 31461 TIP3 2399 TIP3 OH2 OT -0.834000 15.9994 0 + 31462 TIP3 2399 TIP3 H1 HT 0.417000 1.00800 0 + 31463 TIP3 2399 TIP3 H2 HT 0.417000 1.00800 0 + 31464 TIP3 2400 TIP3 OH2 OT -0.834000 15.9994 0 + 31465 TIP3 2400 TIP3 H1 HT 0.417000 1.00800 0 + 31466 TIP3 2400 TIP3 H2 HT 0.417000 1.00800 0 + 31467 TIP3 2401 TIP3 OH2 OT -0.834000 15.9994 0 + 31468 TIP3 2401 TIP3 H1 HT 0.417000 1.00800 0 + 31469 TIP3 2401 TIP3 H2 HT 0.417000 1.00800 0 + 31470 TIP3 2402 TIP3 OH2 OT -0.834000 15.9994 0 + 31471 TIP3 2402 TIP3 H1 HT 0.417000 1.00800 0 + 31472 TIP3 2402 TIP3 H2 HT 0.417000 1.00800 0 + 31473 TIP3 2403 TIP3 OH2 OT -0.834000 15.9994 0 + 31474 TIP3 2403 TIP3 H1 HT 0.417000 1.00800 0 + 31475 TIP3 2403 TIP3 H2 HT 0.417000 1.00800 0 + 31476 TIP3 2404 TIP3 OH2 OT -0.834000 15.9994 0 + 31477 TIP3 2404 TIP3 H1 HT 0.417000 1.00800 0 + 31478 TIP3 2404 TIP3 H2 HT 0.417000 1.00800 0 + 31479 TIP3 2405 TIP3 OH2 OT -0.834000 15.9994 0 + 31480 TIP3 2405 TIP3 H1 HT 0.417000 1.00800 0 + 31481 TIP3 2405 TIP3 H2 HT 0.417000 1.00800 0 + 31482 TIP3 2406 TIP3 OH2 OT -0.834000 15.9994 0 + 31483 TIP3 2406 TIP3 H1 HT 0.417000 1.00800 0 + 31484 TIP3 2406 TIP3 H2 HT 0.417000 1.00800 0 + 31485 TIP3 2407 TIP3 OH2 OT -0.834000 15.9994 0 + 31486 TIP3 2407 TIP3 H1 HT 0.417000 1.00800 0 + 31487 TIP3 2407 TIP3 H2 HT 0.417000 1.00800 0 + 31488 TIP3 2408 TIP3 OH2 OT -0.834000 15.9994 0 + 31489 TIP3 2408 TIP3 H1 HT 0.417000 1.00800 0 + 31490 TIP3 2408 TIP3 H2 HT 0.417000 1.00800 0 + 31491 TIP3 2409 TIP3 OH2 OT -0.834000 15.9994 0 + 31492 TIP3 2409 TIP3 H1 HT 0.417000 1.00800 0 + 31493 TIP3 2409 TIP3 H2 HT 0.417000 1.00800 0 + 31494 TIP3 2410 TIP3 OH2 OT -0.834000 15.9994 0 + 31495 TIP3 2410 TIP3 H1 HT 0.417000 1.00800 0 + 31496 TIP3 2410 TIP3 H2 HT 0.417000 1.00800 0 + 31497 TIP3 2411 TIP3 OH2 OT -0.834000 15.9994 0 + 31498 TIP3 2411 TIP3 H1 HT 0.417000 1.00800 0 + 31499 TIP3 2411 TIP3 H2 HT 0.417000 1.00800 0 + 31500 TIP3 2412 TIP3 OH2 OT -0.834000 15.9994 0 + 31501 TIP3 2412 TIP3 H1 HT 0.417000 1.00800 0 + 31502 TIP3 2412 TIP3 H2 HT 0.417000 1.00800 0 + 31503 TIP3 2413 TIP3 OH2 OT -0.834000 15.9994 0 + 31504 TIP3 2413 TIP3 H1 HT 0.417000 1.00800 0 + 31505 TIP3 2413 TIP3 H2 HT 0.417000 1.00800 0 + 31506 TIP3 2414 TIP3 OH2 OT -0.834000 15.9994 0 + 31507 TIP3 2414 TIP3 H1 HT 0.417000 1.00800 0 + 31508 TIP3 2414 TIP3 H2 HT 0.417000 1.00800 0 + 31509 TIP3 2415 TIP3 OH2 OT -0.834000 15.9994 0 + 31510 TIP3 2415 TIP3 H1 HT 0.417000 1.00800 0 + 31511 TIP3 2415 TIP3 H2 HT 0.417000 1.00800 0 + 31512 TIP3 2416 TIP3 OH2 OT -0.834000 15.9994 0 + 31513 TIP3 2416 TIP3 H1 HT 0.417000 1.00800 0 + 31514 TIP3 2416 TIP3 H2 HT 0.417000 1.00800 0 + 31515 TIP3 2417 TIP3 OH2 OT -0.834000 15.9994 0 + 31516 TIP3 2417 TIP3 H1 HT 0.417000 1.00800 0 + 31517 TIP3 2417 TIP3 H2 HT 0.417000 1.00800 0 + 31518 TIP3 2418 TIP3 OH2 OT -0.834000 15.9994 0 + 31519 TIP3 2418 TIP3 H1 HT 0.417000 1.00800 0 + 31520 TIP3 2418 TIP3 H2 HT 0.417000 1.00800 0 + 31521 TIP3 2419 TIP3 OH2 OT -0.834000 15.9994 0 + 31522 TIP3 2419 TIP3 H1 HT 0.417000 1.00800 0 + 31523 TIP3 2419 TIP3 H2 HT 0.417000 1.00800 0 + 31524 TIP3 2420 TIP3 OH2 OT -0.834000 15.9994 0 + 31525 TIP3 2420 TIP3 H1 HT 0.417000 1.00800 0 + 31526 TIP3 2420 TIP3 H2 HT 0.417000 1.00800 0 + 31527 TIP3 2421 TIP3 OH2 OT -0.834000 15.9994 0 + 31528 TIP3 2421 TIP3 H1 HT 0.417000 1.00800 0 + 31529 TIP3 2421 TIP3 H2 HT 0.417000 1.00800 0 + 31530 TIP3 2422 TIP3 OH2 OT -0.834000 15.9994 0 + 31531 TIP3 2422 TIP3 H1 HT 0.417000 1.00800 0 + 31532 TIP3 2422 TIP3 H2 HT 0.417000 1.00800 0 + 31533 TIP3 2423 TIP3 OH2 OT -0.834000 15.9994 0 + 31534 TIP3 2423 TIP3 H1 HT 0.417000 1.00800 0 + 31535 TIP3 2423 TIP3 H2 HT 0.417000 1.00800 0 + 31536 TIP3 2424 TIP3 OH2 OT -0.834000 15.9994 0 + 31537 TIP3 2424 TIP3 H1 HT 0.417000 1.00800 0 + 31538 TIP3 2424 TIP3 H2 HT 0.417000 1.00800 0 + 31539 TIP3 2425 TIP3 OH2 OT -0.834000 15.9994 0 + 31540 TIP3 2425 TIP3 H1 HT 0.417000 1.00800 0 + 31541 TIP3 2425 TIP3 H2 HT 0.417000 1.00800 0 + 31542 TIP3 2426 TIP3 OH2 OT -0.834000 15.9994 0 + 31543 TIP3 2426 TIP3 H1 HT 0.417000 1.00800 0 + 31544 TIP3 2426 TIP3 H2 HT 0.417000 1.00800 0 + 31545 TIP3 2427 TIP3 OH2 OT -0.834000 15.9994 0 + 31546 TIP3 2427 TIP3 H1 HT 0.417000 1.00800 0 + 31547 TIP3 2427 TIP3 H2 HT 0.417000 1.00800 0 + 31548 TIP3 2428 TIP3 OH2 OT -0.834000 15.9994 0 + 31549 TIP3 2428 TIP3 H1 HT 0.417000 1.00800 0 + 31550 TIP3 2428 TIP3 H2 HT 0.417000 1.00800 0 + 31551 TIP3 2429 TIP3 OH2 OT -0.834000 15.9994 0 + 31552 TIP3 2429 TIP3 H1 HT 0.417000 1.00800 0 + 31553 TIP3 2429 TIP3 H2 HT 0.417000 1.00800 0 + 31554 TIP3 2430 TIP3 OH2 OT -0.834000 15.9994 0 + 31555 TIP3 2430 TIP3 H1 HT 0.417000 1.00800 0 + 31556 TIP3 2430 TIP3 H2 HT 0.417000 1.00800 0 + 31557 TIP3 2431 TIP3 OH2 OT -0.834000 15.9994 0 + 31558 TIP3 2431 TIP3 H1 HT 0.417000 1.00800 0 + 31559 TIP3 2431 TIP3 H2 HT 0.417000 1.00800 0 + 31560 TIP3 2432 TIP3 OH2 OT -0.834000 15.9994 0 + 31561 TIP3 2432 TIP3 H1 HT 0.417000 1.00800 0 + 31562 TIP3 2432 TIP3 H2 HT 0.417000 1.00800 0 + 31563 TIP3 2433 TIP3 OH2 OT -0.834000 15.9994 0 + 31564 TIP3 2433 TIP3 H1 HT 0.417000 1.00800 0 + 31565 TIP3 2433 TIP3 H2 HT 0.417000 1.00800 0 + 31566 TIP3 2434 TIP3 OH2 OT -0.834000 15.9994 0 + 31567 TIP3 2434 TIP3 H1 HT 0.417000 1.00800 0 + 31568 TIP3 2434 TIP3 H2 HT 0.417000 1.00800 0 + 31569 TIP3 2435 TIP3 OH2 OT -0.834000 15.9994 0 + 31570 TIP3 2435 TIP3 H1 HT 0.417000 1.00800 0 + 31571 TIP3 2435 TIP3 H2 HT 0.417000 1.00800 0 + 31572 TIP3 2436 TIP3 OH2 OT -0.834000 15.9994 0 + 31573 TIP3 2436 TIP3 H1 HT 0.417000 1.00800 0 + 31574 TIP3 2436 TIP3 H2 HT 0.417000 1.00800 0 + 31575 TIP3 2437 TIP3 OH2 OT -0.834000 15.9994 0 + 31576 TIP3 2437 TIP3 H1 HT 0.417000 1.00800 0 + 31577 TIP3 2437 TIP3 H2 HT 0.417000 1.00800 0 + 31578 TIP3 2438 TIP3 OH2 OT -0.834000 15.9994 0 + 31579 TIP3 2438 TIP3 H1 HT 0.417000 1.00800 0 + 31580 TIP3 2438 TIP3 H2 HT 0.417000 1.00800 0 + 31581 TIP3 2439 TIP3 OH2 OT -0.834000 15.9994 0 + 31582 TIP3 2439 TIP3 H1 HT 0.417000 1.00800 0 + 31583 TIP3 2439 TIP3 H2 HT 0.417000 1.00800 0 + 31584 TIP3 2440 TIP3 OH2 OT -0.834000 15.9994 0 + 31585 TIP3 2440 TIP3 H1 HT 0.417000 1.00800 0 + 31586 TIP3 2440 TIP3 H2 HT 0.417000 1.00800 0 + 31587 TIP3 2441 TIP3 OH2 OT -0.834000 15.9994 0 + 31588 TIP3 2441 TIP3 H1 HT 0.417000 1.00800 0 + 31589 TIP3 2441 TIP3 H2 HT 0.417000 1.00800 0 + 31590 TIP3 2442 TIP3 OH2 OT -0.834000 15.9994 0 + 31591 TIP3 2442 TIP3 H1 HT 0.417000 1.00800 0 + 31592 TIP3 2442 TIP3 H2 HT 0.417000 1.00800 0 + 31593 TIP3 2443 TIP3 OH2 OT -0.834000 15.9994 0 + 31594 TIP3 2443 TIP3 H1 HT 0.417000 1.00800 0 + 31595 TIP3 2443 TIP3 H2 HT 0.417000 1.00800 0 + 31596 TIP3 2444 TIP3 OH2 OT -0.834000 15.9994 0 + 31597 TIP3 2444 TIP3 H1 HT 0.417000 1.00800 0 + 31598 TIP3 2444 TIP3 H2 HT 0.417000 1.00800 0 + 31599 TIP3 2445 TIP3 OH2 OT -0.834000 15.9994 0 + 31600 TIP3 2445 TIP3 H1 HT 0.417000 1.00800 0 + 31601 TIP3 2445 TIP3 H2 HT 0.417000 1.00800 0 + 31602 TIP3 2446 TIP3 OH2 OT -0.834000 15.9994 0 + 31603 TIP3 2446 TIP3 H1 HT 0.417000 1.00800 0 + 31604 TIP3 2446 TIP3 H2 HT 0.417000 1.00800 0 + 31605 TIP3 2447 TIP3 OH2 OT -0.834000 15.9994 0 + 31606 TIP3 2447 TIP3 H1 HT 0.417000 1.00800 0 + 31607 TIP3 2447 TIP3 H2 HT 0.417000 1.00800 0 + 31608 TIP3 2448 TIP3 OH2 OT -0.834000 15.9994 0 + 31609 TIP3 2448 TIP3 H1 HT 0.417000 1.00800 0 + 31610 TIP3 2448 TIP3 H2 HT 0.417000 1.00800 0 + 31611 TIP3 2449 TIP3 OH2 OT -0.834000 15.9994 0 + 31612 TIP3 2449 TIP3 H1 HT 0.417000 1.00800 0 + 31613 TIP3 2449 TIP3 H2 HT 0.417000 1.00800 0 + 31614 TIP3 2450 TIP3 OH2 OT -0.834000 15.9994 0 + 31615 TIP3 2450 TIP3 H1 HT 0.417000 1.00800 0 + 31616 TIP3 2450 TIP3 H2 HT 0.417000 1.00800 0 + 31617 TIP3 2451 TIP3 OH2 OT -0.834000 15.9994 0 + 31618 TIP3 2451 TIP3 H1 HT 0.417000 1.00800 0 + 31619 TIP3 2451 TIP3 H2 HT 0.417000 1.00800 0 + 31620 TIP3 2452 TIP3 OH2 OT -0.834000 15.9994 0 + 31621 TIP3 2452 TIP3 H1 HT 0.417000 1.00800 0 + 31622 TIP3 2452 TIP3 H2 HT 0.417000 1.00800 0 + 31623 TIP3 2453 TIP3 OH2 OT -0.834000 15.9994 0 + 31624 TIP3 2453 TIP3 H1 HT 0.417000 1.00800 0 + 31625 TIP3 2453 TIP3 H2 HT 0.417000 1.00800 0 + 31626 TIP3 2454 TIP3 OH2 OT -0.834000 15.9994 0 + 31627 TIP3 2454 TIP3 H1 HT 0.417000 1.00800 0 + 31628 TIP3 2454 TIP3 H2 HT 0.417000 1.00800 0 + 31629 TIP3 2455 TIP3 OH2 OT -0.834000 15.9994 0 + 31630 TIP3 2455 TIP3 H1 HT 0.417000 1.00800 0 + 31631 TIP3 2455 TIP3 H2 HT 0.417000 1.00800 0 + 31632 TIP3 2456 TIP3 OH2 OT -0.834000 15.9994 0 + 31633 TIP3 2456 TIP3 H1 HT 0.417000 1.00800 0 + 31634 TIP3 2456 TIP3 H2 HT 0.417000 1.00800 0 + 31635 TIP3 2457 TIP3 OH2 OT -0.834000 15.9994 0 + 31636 TIP3 2457 TIP3 H1 HT 0.417000 1.00800 0 + 31637 TIP3 2457 TIP3 H2 HT 0.417000 1.00800 0 + 31638 TIP3 2458 TIP3 OH2 OT -0.834000 15.9994 0 + 31639 TIP3 2458 TIP3 H1 HT 0.417000 1.00800 0 + 31640 TIP3 2458 TIP3 H2 HT 0.417000 1.00800 0 + 31641 TIP3 2459 TIP3 OH2 OT -0.834000 15.9994 0 + 31642 TIP3 2459 TIP3 H1 HT 0.417000 1.00800 0 + 31643 TIP3 2459 TIP3 H2 HT 0.417000 1.00800 0 + 31644 TIP3 2460 TIP3 OH2 OT -0.834000 15.9994 0 + 31645 TIP3 2460 TIP3 H1 HT 0.417000 1.00800 0 + 31646 TIP3 2460 TIP3 H2 HT 0.417000 1.00800 0 + 31647 TIP3 2461 TIP3 OH2 OT -0.834000 15.9994 0 + 31648 TIP3 2461 TIP3 H1 HT 0.417000 1.00800 0 + 31649 TIP3 2461 TIP3 H2 HT 0.417000 1.00800 0 + 31650 TIP3 2462 TIP3 OH2 OT -0.834000 15.9994 0 + 31651 TIP3 2462 TIP3 H1 HT 0.417000 1.00800 0 + 31652 TIP3 2462 TIP3 H2 HT 0.417000 1.00800 0 + 31653 TIP3 2463 TIP3 OH2 OT -0.834000 15.9994 0 + 31654 TIP3 2463 TIP3 H1 HT 0.417000 1.00800 0 + 31655 TIP3 2463 TIP3 H2 HT 0.417000 1.00800 0 + 31656 TIP3 2464 TIP3 OH2 OT -0.834000 15.9994 0 + 31657 TIP3 2464 TIP3 H1 HT 0.417000 1.00800 0 + 31658 TIP3 2464 TIP3 H2 HT 0.417000 1.00800 0 + 31659 TIP3 2465 TIP3 OH2 OT -0.834000 15.9994 0 + 31660 TIP3 2465 TIP3 H1 HT 0.417000 1.00800 0 + 31661 TIP3 2465 TIP3 H2 HT 0.417000 1.00800 0 + 31662 TIP3 2466 TIP3 OH2 OT -0.834000 15.9994 0 + 31663 TIP3 2466 TIP3 H1 HT 0.417000 1.00800 0 + 31664 TIP3 2466 TIP3 H2 HT 0.417000 1.00800 0 + 31665 TIP3 2467 TIP3 OH2 OT -0.834000 15.9994 0 + 31666 TIP3 2467 TIP3 H1 HT 0.417000 1.00800 0 + 31667 TIP3 2467 TIP3 H2 HT 0.417000 1.00800 0 + 31668 TIP3 2468 TIP3 OH2 OT -0.834000 15.9994 0 + 31669 TIP3 2468 TIP3 H1 HT 0.417000 1.00800 0 + 31670 TIP3 2468 TIP3 H2 HT 0.417000 1.00800 0 + 31671 TIP3 2469 TIP3 OH2 OT -0.834000 15.9994 0 + 31672 TIP3 2469 TIP3 H1 HT 0.417000 1.00800 0 + 31673 TIP3 2469 TIP3 H2 HT 0.417000 1.00800 0 + 31674 TIP3 2470 TIP3 OH2 OT -0.834000 15.9994 0 + 31675 TIP3 2470 TIP3 H1 HT 0.417000 1.00800 0 + 31676 TIP3 2470 TIP3 H2 HT 0.417000 1.00800 0 + 31677 TIP3 2471 TIP3 OH2 OT -0.834000 15.9994 0 + 31678 TIP3 2471 TIP3 H1 HT 0.417000 1.00800 0 + 31679 TIP3 2471 TIP3 H2 HT 0.417000 1.00800 0 + 31680 TIP3 2472 TIP3 OH2 OT -0.834000 15.9994 0 + 31681 TIP3 2472 TIP3 H1 HT 0.417000 1.00800 0 + 31682 TIP3 2472 TIP3 H2 HT 0.417000 1.00800 0 + 31683 TIP3 2473 TIP3 OH2 OT -0.834000 15.9994 0 + 31684 TIP3 2473 TIP3 H1 HT 0.417000 1.00800 0 + 31685 TIP3 2473 TIP3 H2 HT 0.417000 1.00800 0 + 31686 TIP3 2474 TIP3 OH2 OT -0.834000 15.9994 0 + 31687 TIP3 2474 TIP3 H1 HT 0.417000 1.00800 0 + 31688 TIP3 2474 TIP3 H2 HT 0.417000 1.00800 0 + 31689 TIP3 2475 TIP3 OH2 OT -0.834000 15.9994 0 + 31690 TIP3 2475 TIP3 H1 HT 0.417000 1.00800 0 + 31691 TIP3 2475 TIP3 H2 HT 0.417000 1.00800 0 + 31692 TIP3 2476 TIP3 OH2 OT -0.834000 15.9994 0 + 31693 TIP3 2476 TIP3 H1 HT 0.417000 1.00800 0 + 31694 TIP3 2476 TIP3 H2 HT 0.417000 1.00800 0 + 31695 TIP3 2477 TIP3 OH2 OT -0.834000 15.9994 0 + 31696 TIP3 2477 TIP3 H1 HT 0.417000 1.00800 0 + 31697 TIP3 2477 TIP3 H2 HT 0.417000 1.00800 0 + 31698 TIP3 2478 TIP3 OH2 OT -0.834000 15.9994 0 + 31699 TIP3 2478 TIP3 H1 HT 0.417000 1.00800 0 + 31700 TIP3 2478 TIP3 H2 HT 0.417000 1.00800 0 + 31701 TIP3 2479 TIP3 OH2 OT -0.834000 15.9994 0 + 31702 TIP3 2479 TIP3 H1 HT 0.417000 1.00800 0 + 31703 TIP3 2479 TIP3 H2 HT 0.417000 1.00800 0 + 31704 TIP3 2480 TIP3 OH2 OT -0.834000 15.9994 0 + 31705 TIP3 2480 TIP3 H1 HT 0.417000 1.00800 0 + 31706 TIP3 2480 TIP3 H2 HT 0.417000 1.00800 0 + 31707 TIP3 2481 TIP3 OH2 OT -0.834000 15.9994 0 + 31708 TIP3 2481 TIP3 H1 HT 0.417000 1.00800 0 + 31709 TIP3 2481 TIP3 H2 HT 0.417000 1.00800 0 + 31710 TIP3 2482 TIP3 OH2 OT -0.834000 15.9994 0 + 31711 TIP3 2482 TIP3 H1 HT 0.417000 1.00800 0 + 31712 TIP3 2482 TIP3 H2 HT 0.417000 1.00800 0 + 31713 TIP3 2483 TIP3 OH2 OT -0.834000 15.9994 0 + 31714 TIP3 2483 TIP3 H1 HT 0.417000 1.00800 0 + 31715 TIP3 2483 TIP3 H2 HT 0.417000 1.00800 0 + 31716 TIP3 2484 TIP3 OH2 OT -0.834000 15.9994 0 + 31717 TIP3 2484 TIP3 H1 HT 0.417000 1.00800 0 + 31718 TIP3 2484 TIP3 H2 HT 0.417000 1.00800 0 + 31719 TIP3 2485 TIP3 OH2 OT -0.834000 15.9994 0 + 31720 TIP3 2485 TIP3 H1 HT 0.417000 1.00800 0 + 31721 TIP3 2485 TIP3 H2 HT 0.417000 1.00800 0 + 31722 TIP3 2486 TIP3 OH2 OT -0.834000 15.9994 0 + 31723 TIP3 2486 TIP3 H1 HT 0.417000 1.00800 0 + 31724 TIP3 2486 TIP3 H2 HT 0.417000 1.00800 0 + 31725 TIP3 2487 TIP3 OH2 OT -0.834000 15.9994 0 + 31726 TIP3 2487 TIP3 H1 HT 0.417000 1.00800 0 + 31727 TIP3 2487 TIP3 H2 HT 0.417000 1.00800 0 + 31728 TIP3 2488 TIP3 OH2 OT -0.834000 15.9994 0 + 31729 TIP3 2488 TIP3 H1 HT 0.417000 1.00800 0 + 31730 TIP3 2488 TIP3 H2 HT 0.417000 1.00800 0 + 31731 TIP3 2489 TIP3 OH2 OT -0.834000 15.9994 0 + 31732 TIP3 2489 TIP3 H1 HT 0.417000 1.00800 0 + 31733 TIP3 2489 TIP3 H2 HT 0.417000 1.00800 0 + 31734 TIP3 2490 TIP3 OH2 OT -0.834000 15.9994 0 + 31735 TIP3 2490 TIP3 H1 HT 0.417000 1.00800 0 + 31736 TIP3 2490 TIP3 H2 HT 0.417000 1.00800 0 + 31737 TIP3 2491 TIP3 OH2 OT -0.834000 15.9994 0 + 31738 TIP3 2491 TIP3 H1 HT 0.417000 1.00800 0 + 31739 TIP3 2491 TIP3 H2 HT 0.417000 1.00800 0 + 31740 TIP3 2492 TIP3 OH2 OT -0.834000 15.9994 0 + 31741 TIP3 2492 TIP3 H1 HT 0.417000 1.00800 0 + 31742 TIP3 2492 TIP3 H2 HT 0.417000 1.00800 0 + 31743 TIP3 2493 TIP3 OH2 OT -0.834000 15.9994 0 + 31744 TIP3 2493 TIP3 H1 HT 0.417000 1.00800 0 + 31745 TIP3 2493 TIP3 H2 HT 0.417000 1.00800 0 + 31746 TIP3 2494 TIP3 OH2 OT -0.834000 15.9994 0 + 31747 TIP3 2494 TIP3 H1 HT 0.417000 1.00800 0 + 31748 TIP3 2494 TIP3 H2 HT 0.417000 1.00800 0 + 31749 TIP3 2495 TIP3 OH2 OT -0.834000 15.9994 0 + 31750 TIP3 2495 TIP3 H1 HT 0.417000 1.00800 0 + 31751 TIP3 2495 TIP3 H2 HT 0.417000 1.00800 0 + 31752 TIP3 2496 TIP3 OH2 OT -0.834000 15.9994 0 + 31753 TIP3 2496 TIP3 H1 HT 0.417000 1.00800 0 + 31754 TIP3 2496 TIP3 H2 HT 0.417000 1.00800 0 + 31755 TIP3 2497 TIP3 OH2 OT -0.834000 15.9994 0 + 31756 TIP3 2497 TIP3 H1 HT 0.417000 1.00800 0 + 31757 TIP3 2497 TIP3 H2 HT 0.417000 1.00800 0 + 31758 TIP3 2498 TIP3 OH2 OT -0.834000 15.9994 0 + 31759 TIP3 2498 TIP3 H1 HT 0.417000 1.00800 0 + 31760 TIP3 2498 TIP3 H2 HT 0.417000 1.00800 0 + 31761 TIP3 2499 TIP3 OH2 OT -0.834000 15.9994 0 + 31762 TIP3 2499 TIP3 H1 HT 0.417000 1.00800 0 + 31763 TIP3 2499 TIP3 H2 HT 0.417000 1.00800 0 + 31764 TIP3 2500 TIP3 OH2 OT -0.834000 15.9994 0 + 31765 TIP3 2500 TIP3 H1 HT 0.417000 1.00800 0 + 31766 TIP3 2500 TIP3 H2 HT 0.417000 1.00800 0 + 31767 TIP3 2501 TIP3 OH2 OT -0.834000 15.9994 0 + 31768 TIP3 2501 TIP3 H1 HT 0.417000 1.00800 0 + 31769 TIP3 2501 TIP3 H2 HT 0.417000 1.00800 0 + 31770 TIP3 2502 TIP3 OH2 OT -0.834000 15.9994 0 + 31771 TIP3 2502 TIP3 H1 HT 0.417000 1.00800 0 + 31772 TIP3 2502 TIP3 H2 HT 0.417000 1.00800 0 + 31773 TIP3 2503 TIP3 OH2 OT -0.834000 15.9994 0 + 31774 TIP3 2503 TIP3 H1 HT 0.417000 1.00800 0 + 31775 TIP3 2503 TIP3 H2 HT 0.417000 1.00800 0 + 31776 TIP3 2504 TIP3 OH2 OT -0.834000 15.9994 0 + 31777 TIP3 2504 TIP3 H1 HT 0.417000 1.00800 0 + 31778 TIP3 2504 TIP3 H2 HT 0.417000 1.00800 0 + 31779 TIP3 2505 TIP3 OH2 OT -0.834000 15.9994 0 + 31780 TIP3 2505 TIP3 H1 HT 0.417000 1.00800 0 + 31781 TIP3 2505 TIP3 H2 HT 0.417000 1.00800 0 + 31782 TIP3 2506 TIP3 OH2 OT -0.834000 15.9994 0 + 31783 TIP3 2506 TIP3 H1 HT 0.417000 1.00800 0 + 31784 TIP3 2506 TIP3 H2 HT 0.417000 1.00800 0 + 31785 TIP3 2507 TIP3 OH2 OT -0.834000 15.9994 0 + 31786 TIP3 2507 TIP3 H1 HT 0.417000 1.00800 0 + 31787 TIP3 2507 TIP3 H2 HT 0.417000 1.00800 0 + 31788 TIP3 2508 TIP3 OH2 OT -0.834000 15.9994 0 + 31789 TIP3 2508 TIP3 H1 HT 0.417000 1.00800 0 + 31790 TIP3 2508 TIP3 H2 HT 0.417000 1.00800 0 + 31791 TIP3 2509 TIP3 OH2 OT -0.834000 15.9994 0 + 31792 TIP3 2509 TIP3 H1 HT 0.417000 1.00800 0 + 31793 TIP3 2509 TIP3 H2 HT 0.417000 1.00800 0 + 31794 TIP3 2510 TIP3 OH2 OT -0.834000 15.9994 0 + 31795 TIP3 2510 TIP3 H1 HT 0.417000 1.00800 0 + 31796 TIP3 2510 TIP3 H2 HT 0.417000 1.00800 0 + 31797 TIP3 2511 TIP3 OH2 OT -0.834000 15.9994 0 + 31798 TIP3 2511 TIP3 H1 HT 0.417000 1.00800 0 + 31799 TIP3 2511 TIP3 H2 HT 0.417000 1.00800 0 + 31800 TIP3 2512 TIP3 OH2 OT -0.834000 15.9994 0 + 31801 TIP3 2512 TIP3 H1 HT 0.417000 1.00800 0 + 31802 TIP3 2512 TIP3 H2 HT 0.417000 1.00800 0 + 31803 TIP3 2513 TIP3 OH2 OT -0.834000 15.9994 0 + 31804 TIP3 2513 TIP3 H1 HT 0.417000 1.00800 0 + 31805 TIP3 2513 TIP3 H2 HT 0.417000 1.00800 0 + 31806 TIP3 2514 TIP3 OH2 OT -0.834000 15.9994 0 + 31807 TIP3 2514 TIP3 H1 HT 0.417000 1.00800 0 + 31808 TIP3 2514 TIP3 H2 HT 0.417000 1.00800 0 + 31809 TIP3 2515 TIP3 OH2 OT -0.834000 15.9994 0 + 31810 TIP3 2515 TIP3 H1 HT 0.417000 1.00800 0 + 31811 TIP3 2515 TIP3 H2 HT 0.417000 1.00800 0 + 31812 TIP3 2516 TIP3 OH2 OT -0.834000 15.9994 0 + 31813 TIP3 2516 TIP3 H1 HT 0.417000 1.00800 0 + 31814 TIP3 2516 TIP3 H2 HT 0.417000 1.00800 0 + 31815 TIP3 2517 TIP3 OH2 OT -0.834000 15.9994 0 + 31816 TIP3 2517 TIP3 H1 HT 0.417000 1.00800 0 + 31817 TIP3 2517 TIP3 H2 HT 0.417000 1.00800 0 + 31818 TIP3 2518 TIP3 OH2 OT -0.834000 15.9994 0 + 31819 TIP3 2518 TIP3 H1 HT 0.417000 1.00800 0 + 31820 TIP3 2518 TIP3 H2 HT 0.417000 1.00800 0 + 31821 TIP3 2519 TIP3 OH2 OT -0.834000 15.9994 0 + 31822 TIP3 2519 TIP3 H1 HT 0.417000 1.00800 0 + 31823 TIP3 2519 TIP3 H2 HT 0.417000 1.00800 0 + 31824 TIP3 2520 TIP3 OH2 OT -0.834000 15.9994 0 + 31825 TIP3 2520 TIP3 H1 HT 0.417000 1.00800 0 + 31826 TIP3 2520 TIP3 H2 HT 0.417000 1.00800 0 + 31827 TIP3 2521 TIP3 OH2 OT -0.834000 15.9994 0 + 31828 TIP3 2521 TIP3 H1 HT 0.417000 1.00800 0 + 31829 TIP3 2521 TIP3 H2 HT 0.417000 1.00800 0 + 31830 TIP3 2522 TIP3 OH2 OT -0.834000 15.9994 0 + 31831 TIP3 2522 TIP3 H1 HT 0.417000 1.00800 0 + 31832 TIP3 2522 TIP3 H2 HT 0.417000 1.00800 0 + 31833 TIP3 2523 TIP3 OH2 OT -0.834000 15.9994 0 + 31834 TIP3 2523 TIP3 H1 HT 0.417000 1.00800 0 + 31835 TIP3 2523 TIP3 H2 HT 0.417000 1.00800 0 + 31836 TIP3 2524 TIP3 OH2 OT -0.834000 15.9994 0 + 31837 TIP3 2524 TIP3 H1 HT 0.417000 1.00800 0 + 31838 TIP3 2524 TIP3 H2 HT 0.417000 1.00800 0 + 31839 TIP3 2525 TIP3 OH2 OT -0.834000 15.9994 0 + 31840 TIP3 2525 TIP3 H1 HT 0.417000 1.00800 0 + 31841 TIP3 2525 TIP3 H2 HT 0.417000 1.00800 0 + 31842 TIP3 2526 TIP3 OH2 OT -0.834000 15.9994 0 + 31843 TIP3 2526 TIP3 H1 HT 0.417000 1.00800 0 + 31844 TIP3 2526 TIP3 H2 HT 0.417000 1.00800 0 + 31845 TIP3 2527 TIP3 OH2 OT -0.834000 15.9994 0 + 31846 TIP3 2527 TIP3 H1 HT 0.417000 1.00800 0 + 31847 TIP3 2527 TIP3 H2 HT 0.417000 1.00800 0 + 31848 TIP3 2528 TIP3 OH2 OT -0.834000 15.9994 0 + 31849 TIP3 2528 TIP3 H1 HT 0.417000 1.00800 0 + 31850 TIP3 2528 TIP3 H2 HT 0.417000 1.00800 0 + 31851 TIP3 2529 TIP3 OH2 OT -0.834000 15.9994 0 + 31852 TIP3 2529 TIP3 H1 HT 0.417000 1.00800 0 + 31853 TIP3 2529 TIP3 H2 HT 0.417000 1.00800 0 + 31854 TIP3 2530 TIP3 OH2 OT -0.834000 15.9994 0 + 31855 TIP3 2530 TIP3 H1 HT 0.417000 1.00800 0 + 31856 TIP3 2530 TIP3 H2 HT 0.417000 1.00800 0 + 31857 TIP3 2531 TIP3 OH2 OT -0.834000 15.9994 0 + 31858 TIP3 2531 TIP3 H1 HT 0.417000 1.00800 0 + 31859 TIP3 2531 TIP3 H2 HT 0.417000 1.00800 0 + 31860 TIP3 2532 TIP3 OH2 OT -0.834000 15.9994 0 + 31861 TIP3 2532 TIP3 H1 HT 0.417000 1.00800 0 + 31862 TIP3 2532 TIP3 H2 HT 0.417000 1.00800 0 + 31863 TIP3 2533 TIP3 OH2 OT -0.834000 15.9994 0 + 31864 TIP3 2533 TIP3 H1 HT 0.417000 1.00800 0 + 31865 TIP3 2533 TIP3 H2 HT 0.417000 1.00800 0 + 31866 TIP3 2534 TIP3 OH2 OT -0.834000 15.9994 0 + 31867 TIP3 2534 TIP3 H1 HT 0.417000 1.00800 0 + 31868 TIP3 2534 TIP3 H2 HT 0.417000 1.00800 0 + 31869 TIP3 2535 TIP3 OH2 OT -0.834000 15.9994 0 + 31870 TIP3 2535 TIP3 H1 HT 0.417000 1.00800 0 + 31871 TIP3 2535 TIP3 H2 HT 0.417000 1.00800 0 + 31872 TIP3 2536 TIP3 OH2 OT -0.834000 15.9994 0 + 31873 TIP3 2536 TIP3 H1 HT 0.417000 1.00800 0 + 31874 TIP3 2536 TIP3 H2 HT 0.417000 1.00800 0 + 31875 TIP3 2537 TIP3 OH2 OT -0.834000 15.9994 0 + 31876 TIP3 2537 TIP3 H1 HT 0.417000 1.00800 0 + 31877 TIP3 2537 TIP3 H2 HT 0.417000 1.00800 0 + 31878 TIP3 2538 TIP3 OH2 OT -0.834000 15.9994 0 + 31879 TIP3 2538 TIP3 H1 HT 0.417000 1.00800 0 + 31880 TIP3 2538 TIP3 H2 HT 0.417000 1.00800 0 + 31881 TIP3 2539 TIP3 OH2 OT -0.834000 15.9994 0 + 31882 TIP3 2539 TIP3 H1 HT 0.417000 1.00800 0 + 31883 TIP3 2539 TIP3 H2 HT 0.417000 1.00800 0 + 31884 TIP3 2540 TIP3 OH2 OT -0.834000 15.9994 0 + 31885 TIP3 2540 TIP3 H1 HT 0.417000 1.00800 0 + 31886 TIP3 2540 TIP3 H2 HT 0.417000 1.00800 0 + 31887 TIP3 2541 TIP3 OH2 OT -0.834000 15.9994 0 + 31888 TIP3 2541 TIP3 H1 HT 0.417000 1.00800 0 + 31889 TIP3 2541 TIP3 H2 HT 0.417000 1.00800 0 + 31890 TIP3 2542 TIP3 OH2 OT -0.834000 15.9994 0 + 31891 TIP3 2542 TIP3 H1 HT 0.417000 1.00800 0 + 31892 TIP3 2542 TIP3 H2 HT 0.417000 1.00800 0 + 31893 TIP3 2543 TIP3 OH2 OT -0.834000 15.9994 0 + 31894 TIP3 2543 TIP3 H1 HT 0.417000 1.00800 0 + 31895 TIP3 2543 TIP3 H2 HT 0.417000 1.00800 0 + 31896 TIP3 2544 TIP3 OH2 OT -0.834000 15.9994 0 + 31897 TIP3 2544 TIP3 H1 HT 0.417000 1.00800 0 + 31898 TIP3 2544 TIP3 H2 HT 0.417000 1.00800 0 + 31899 TIP3 2545 TIP3 OH2 OT -0.834000 15.9994 0 + 31900 TIP3 2545 TIP3 H1 HT 0.417000 1.00800 0 + 31901 TIP3 2545 TIP3 H2 HT 0.417000 1.00800 0 + 31902 TIP3 2546 TIP3 OH2 OT -0.834000 15.9994 0 + 31903 TIP3 2546 TIP3 H1 HT 0.417000 1.00800 0 + 31904 TIP3 2546 TIP3 H2 HT 0.417000 1.00800 0 + 31905 TIP3 2547 TIP3 OH2 OT -0.834000 15.9994 0 + 31906 TIP3 2547 TIP3 H1 HT 0.417000 1.00800 0 + 31907 TIP3 2547 TIP3 H2 HT 0.417000 1.00800 0 + 31908 TIP3 2548 TIP3 OH2 OT -0.834000 15.9994 0 + 31909 TIP3 2548 TIP3 H1 HT 0.417000 1.00800 0 + 31910 TIP3 2548 TIP3 H2 HT 0.417000 1.00800 0 + 31911 TIP3 2549 TIP3 OH2 OT -0.834000 15.9994 0 + 31912 TIP3 2549 TIP3 H1 HT 0.417000 1.00800 0 + 31913 TIP3 2549 TIP3 H2 HT 0.417000 1.00800 0 + 31914 TIP3 2550 TIP3 OH2 OT -0.834000 15.9994 0 + 31915 TIP3 2550 TIP3 H1 HT 0.417000 1.00800 0 + 31916 TIP3 2550 TIP3 H2 HT 0.417000 1.00800 0 + 31917 TIP3 2551 TIP3 OH2 OT -0.834000 15.9994 0 + 31918 TIP3 2551 TIP3 H1 HT 0.417000 1.00800 0 + 31919 TIP3 2551 TIP3 H2 HT 0.417000 1.00800 0 + 31920 TIP3 2552 TIP3 OH2 OT -0.834000 15.9994 0 + 31921 TIP3 2552 TIP3 H1 HT 0.417000 1.00800 0 + 31922 TIP3 2552 TIP3 H2 HT 0.417000 1.00800 0 + 31923 TIP3 2553 TIP3 OH2 OT -0.834000 15.9994 0 + 31924 TIP3 2553 TIP3 H1 HT 0.417000 1.00800 0 + 31925 TIP3 2553 TIP3 H2 HT 0.417000 1.00800 0 + 31926 TIP3 2554 TIP3 OH2 OT -0.834000 15.9994 0 + 31927 TIP3 2554 TIP3 H1 HT 0.417000 1.00800 0 + 31928 TIP3 2554 TIP3 H2 HT 0.417000 1.00800 0 + 31929 TIP3 2555 TIP3 OH2 OT -0.834000 15.9994 0 + 31930 TIP3 2555 TIP3 H1 HT 0.417000 1.00800 0 + 31931 TIP3 2555 TIP3 H2 HT 0.417000 1.00800 0 + 31932 TIP3 2556 TIP3 OH2 OT -0.834000 15.9994 0 + 31933 TIP3 2556 TIP3 H1 HT 0.417000 1.00800 0 + 31934 TIP3 2556 TIP3 H2 HT 0.417000 1.00800 0 + 31935 TIP3 2557 TIP3 OH2 OT -0.834000 15.9994 0 + 31936 TIP3 2557 TIP3 H1 HT 0.417000 1.00800 0 + 31937 TIP3 2557 TIP3 H2 HT 0.417000 1.00800 0 + 31938 TIP3 2558 TIP3 OH2 OT -0.834000 15.9994 0 + 31939 TIP3 2558 TIP3 H1 HT 0.417000 1.00800 0 + 31940 TIP3 2558 TIP3 H2 HT 0.417000 1.00800 0 + 31941 TIP3 2559 TIP3 OH2 OT -0.834000 15.9994 0 + 31942 TIP3 2559 TIP3 H1 HT 0.417000 1.00800 0 + 31943 TIP3 2559 TIP3 H2 HT 0.417000 1.00800 0 + 31944 TIP3 2560 TIP3 OH2 OT -0.834000 15.9994 0 + 31945 TIP3 2560 TIP3 H1 HT 0.417000 1.00800 0 + 31946 TIP3 2560 TIP3 H2 HT 0.417000 1.00800 0 + 31947 TIP3 2561 TIP3 OH2 OT -0.834000 15.9994 0 + 31948 TIP3 2561 TIP3 H1 HT 0.417000 1.00800 0 + 31949 TIP3 2561 TIP3 H2 HT 0.417000 1.00800 0 + 31950 TIP3 2562 TIP3 OH2 OT -0.834000 15.9994 0 + 31951 TIP3 2562 TIP3 H1 HT 0.417000 1.00800 0 + 31952 TIP3 2562 TIP3 H2 HT 0.417000 1.00800 0 + 31953 TIP3 2563 TIP3 OH2 OT -0.834000 15.9994 0 + 31954 TIP3 2563 TIP3 H1 HT 0.417000 1.00800 0 + 31955 TIP3 2563 TIP3 H2 HT 0.417000 1.00800 0 + 31956 TIP3 2564 TIP3 OH2 OT -0.834000 15.9994 0 + 31957 TIP3 2564 TIP3 H1 HT 0.417000 1.00800 0 + 31958 TIP3 2564 TIP3 H2 HT 0.417000 1.00800 0 + 31959 TIP3 2565 TIP3 OH2 OT -0.834000 15.9994 0 + 31960 TIP3 2565 TIP3 H1 HT 0.417000 1.00800 0 + 31961 TIP3 2565 TIP3 H2 HT 0.417000 1.00800 0 + 31962 TIP3 2566 TIP3 OH2 OT -0.834000 15.9994 0 + 31963 TIP3 2566 TIP3 H1 HT 0.417000 1.00800 0 + 31964 TIP3 2566 TIP3 H2 HT 0.417000 1.00800 0 + 31965 TIP3 2567 TIP3 OH2 OT -0.834000 15.9994 0 + 31966 TIP3 2567 TIP3 H1 HT 0.417000 1.00800 0 + 31967 TIP3 2567 TIP3 H2 HT 0.417000 1.00800 0 + 31968 TIP3 2568 TIP3 OH2 OT -0.834000 15.9994 0 + 31969 TIP3 2568 TIP3 H1 HT 0.417000 1.00800 0 + 31970 TIP3 2568 TIP3 H2 HT 0.417000 1.00800 0 + 31971 TIP3 2569 TIP3 OH2 OT -0.834000 15.9994 0 + 31972 TIP3 2569 TIP3 H1 HT 0.417000 1.00800 0 + 31973 TIP3 2569 TIP3 H2 HT 0.417000 1.00800 0 + 31974 TIP3 2570 TIP3 OH2 OT -0.834000 15.9994 0 + 31975 TIP3 2570 TIP3 H1 HT 0.417000 1.00800 0 + 31976 TIP3 2570 TIP3 H2 HT 0.417000 1.00800 0 + 31977 TIP3 2571 TIP3 OH2 OT -0.834000 15.9994 0 + 31978 TIP3 2571 TIP3 H1 HT 0.417000 1.00800 0 + 31979 TIP3 2571 TIP3 H2 HT 0.417000 1.00800 0 + 31980 TIP3 2572 TIP3 OH2 OT -0.834000 15.9994 0 + 31981 TIP3 2572 TIP3 H1 HT 0.417000 1.00800 0 + 31982 TIP3 2572 TIP3 H2 HT 0.417000 1.00800 0 + 31983 TIP3 2573 TIP3 OH2 OT -0.834000 15.9994 0 + 31984 TIP3 2573 TIP3 H1 HT 0.417000 1.00800 0 + 31985 TIP3 2573 TIP3 H2 HT 0.417000 1.00800 0 + 31986 TIP3 2574 TIP3 OH2 OT -0.834000 15.9994 0 + 31987 TIP3 2574 TIP3 H1 HT 0.417000 1.00800 0 + 31988 TIP3 2574 TIP3 H2 HT 0.417000 1.00800 0 + 31989 TIP3 2575 TIP3 OH2 OT -0.834000 15.9994 0 + 31990 TIP3 2575 TIP3 H1 HT 0.417000 1.00800 0 + 31991 TIP3 2575 TIP3 H2 HT 0.417000 1.00800 0 + 31992 TIP3 2576 TIP3 OH2 OT -0.834000 15.9994 0 + 31993 TIP3 2576 TIP3 H1 HT 0.417000 1.00800 0 + 31994 TIP3 2576 TIP3 H2 HT 0.417000 1.00800 0 + 31995 TIP3 2577 TIP3 OH2 OT -0.834000 15.9994 0 + 31996 TIP3 2577 TIP3 H1 HT 0.417000 1.00800 0 + 31997 TIP3 2577 TIP3 H2 HT 0.417000 1.00800 0 + 31998 TIP3 2578 TIP3 OH2 OT -0.834000 15.9994 0 + 31999 TIP3 2578 TIP3 H1 HT 0.417000 1.00800 0 + 32000 TIP3 2578 TIP3 H2 HT 0.417000 1.00800 0 + 32001 TIP3 2579 TIP3 OH2 OT -0.834000 15.9994 0 + 32002 TIP3 2579 TIP3 H1 HT 0.417000 1.00800 0 + 32003 TIP3 2579 TIP3 H2 HT 0.417000 1.00800 0 + 32004 TIP3 2580 TIP3 OH2 OT -0.834000 15.9994 0 + 32005 TIP3 2580 TIP3 H1 HT 0.417000 1.00800 0 + 32006 TIP3 2580 TIP3 H2 HT 0.417000 1.00800 0 + 32007 TIP3 2581 TIP3 OH2 OT -0.834000 15.9994 0 + 32008 TIP3 2581 TIP3 H1 HT 0.417000 1.00800 0 + 32009 TIP3 2581 TIP3 H2 HT 0.417000 1.00800 0 + 32010 TIP3 2582 TIP3 OH2 OT -0.834000 15.9994 0 + 32011 TIP3 2582 TIP3 H1 HT 0.417000 1.00800 0 + 32012 TIP3 2582 TIP3 H2 HT 0.417000 1.00800 0 + 32013 TIP3 2583 TIP3 OH2 OT -0.834000 15.9994 0 + 32014 TIP3 2583 TIP3 H1 HT 0.417000 1.00800 0 + 32015 TIP3 2583 TIP3 H2 HT 0.417000 1.00800 0 + 32016 TIP3 2584 TIP3 OH2 OT -0.834000 15.9994 0 + 32017 TIP3 2584 TIP3 H1 HT 0.417000 1.00800 0 + 32018 TIP3 2584 TIP3 H2 HT 0.417000 1.00800 0 + 32019 TIP3 2585 TIP3 OH2 OT -0.834000 15.9994 0 + 32020 TIP3 2585 TIP3 H1 HT 0.417000 1.00800 0 + 32021 TIP3 2585 TIP3 H2 HT 0.417000 1.00800 0 + 32022 TIP3 2586 TIP3 OH2 OT -0.834000 15.9994 0 + 32023 TIP3 2586 TIP3 H1 HT 0.417000 1.00800 0 + 32024 TIP3 2586 TIP3 H2 HT 0.417000 1.00800 0 + 32025 TIP3 2587 TIP3 OH2 OT -0.834000 15.9994 0 + 32026 TIP3 2587 TIP3 H1 HT 0.417000 1.00800 0 + 32027 TIP3 2587 TIP3 H2 HT 0.417000 1.00800 0 + 32028 TIP3 2588 TIP3 OH2 OT -0.834000 15.9994 0 + 32029 TIP3 2588 TIP3 H1 HT 0.417000 1.00800 0 + 32030 TIP3 2588 TIP3 H2 HT 0.417000 1.00800 0 + 32031 TIP3 2589 TIP3 OH2 OT -0.834000 15.9994 0 + 32032 TIP3 2589 TIP3 H1 HT 0.417000 1.00800 0 + 32033 TIP3 2589 TIP3 H2 HT 0.417000 1.00800 0 + 32034 TIP3 2590 TIP3 OH2 OT -0.834000 15.9994 0 + 32035 TIP3 2590 TIP3 H1 HT 0.417000 1.00800 0 + 32036 TIP3 2590 TIP3 H2 HT 0.417000 1.00800 0 + 32037 TIP3 2591 TIP3 OH2 OT -0.834000 15.9994 0 + 32038 TIP3 2591 TIP3 H1 HT 0.417000 1.00800 0 + 32039 TIP3 2591 TIP3 H2 HT 0.417000 1.00800 0 + 32040 TIP3 2592 TIP3 OH2 OT -0.834000 15.9994 0 + 32041 TIP3 2592 TIP3 H1 HT 0.417000 1.00800 0 + 32042 TIP3 2592 TIP3 H2 HT 0.417000 1.00800 0 + 32043 TIP3 2593 TIP3 OH2 OT -0.834000 15.9994 0 + 32044 TIP3 2593 TIP3 H1 HT 0.417000 1.00800 0 + 32045 TIP3 2593 TIP3 H2 HT 0.417000 1.00800 0 + 32046 TIP3 2594 TIP3 OH2 OT -0.834000 15.9994 0 + 32047 TIP3 2594 TIP3 H1 HT 0.417000 1.00800 0 + 32048 TIP3 2594 TIP3 H2 HT 0.417000 1.00800 0 + 32049 TIP3 2595 TIP3 OH2 OT -0.834000 15.9994 0 + 32050 TIP3 2595 TIP3 H1 HT 0.417000 1.00800 0 + 32051 TIP3 2595 TIP3 H2 HT 0.417000 1.00800 0 + 32052 TIP3 2596 TIP3 OH2 OT -0.834000 15.9994 0 + 32053 TIP3 2596 TIP3 H1 HT 0.417000 1.00800 0 + 32054 TIP3 2596 TIP3 H2 HT 0.417000 1.00800 0 + 32055 TIP3 2597 TIP3 OH2 OT -0.834000 15.9994 0 + 32056 TIP3 2597 TIP3 H1 HT 0.417000 1.00800 0 + 32057 TIP3 2597 TIP3 H2 HT 0.417000 1.00800 0 + 32058 TIP3 2598 TIP3 OH2 OT -0.834000 15.9994 0 + 32059 TIP3 2598 TIP3 H1 HT 0.417000 1.00800 0 + 32060 TIP3 2598 TIP3 H2 HT 0.417000 1.00800 0 + 32061 TIP3 2599 TIP3 OH2 OT -0.834000 15.9994 0 + 32062 TIP3 2599 TIP3 H1 HT 0.417000 1.00800 0 + 32063 TIP3 2599 TIP3 H2 HT 0.417000 1.00800 0 + 32064 TIP3 2600 TIP3 OH2 OT -0.834000 15.9994 0 + 32065 TIP3 2600 TIP3 H1 HT 0.417000 1.00800 0 + 32066 TIP3 2600 TIP3 H2 HT 0.417000 1.00800 0 + 32067 TIP3 2601 TIP3 OH2 OT -0.834000 15.9994 0 + 32068 TIP3 2601 TIP3 H1 HT 0.417000 1.00800 0 + 32069 TIP3 2601 TIP3 H2 HT 0.417000 1.00800 0 + 32070 TIP3 2602 TIP3 OH2 OT -0.834000 15.9994 0 + 32071 TIP3 2602 TIP3 H1 HT 0.417000 1.00800 0 + 32072 TIP3 2602 TIP3 H2 HT 0.417000 1.00800 0 + 32073 TIP3 2603 TIP3 OH2 OT -0.834000 15.9994 0 + 32074 TIP3 2603 TIP3 H1 HT 0.417000 1.00800 0 + 32075 TIP3 2603 TIP3 H2 HT 0.417000 1.00800 0 + 32076 TIP3 2604 TIP3 OH2 OT -0.834000 15.9994 0 + 32077 TIP3 2604 TIP3 H1 HT 0.417000 1.00800 0 + 32078 TIP3 2604 TIP3 H2 HT 0.417000 1.00800 0 + 32079 TIP3 2605 TIP3 OH2 OT -0.834000 15.9994 0 + 32080 TIP3 2605 TIP3 H1 HT 0.417000 1.00800 0 + 32081 TIP3 2605 TIP3 H2 HT 0.417000 1.00800 0 + 32082 TIP3 2606 TIP3 OH2 OT -0.834000 15.9994 0 + 32083 TIP3 2606 TIP3 H1 HT 0.417000 1.00800 0 + 32084 TIP3 2606 TIP3 H2 HT 0.417000 1.00800 0 + 32085 TIP3 2607 TIP3 OH2 OT -0.834000 15.9994 0 + 32086 TIP3 2607 TIP3 H1 HT 0.417000 1.00800 0 + 32087 TIP3 2607 TIP3 H2 HT 0.417000 1.00800 0 + 32088 TIP3 2608 TIP3 OH2 OT -0.834000 15.9994 0 + 32089 TIP3 2608 TIP3 H1 HT 0.417000 1.00800 0 + 32090 TIP3 2608 TIP3 H2 HT 0.417000 1.00800 0 + 32091 TIP3 2609 TIP3 OH2 OT -0.834000 15.9994 0 + 32092 TIP3 2609 TIP3 H1 HT 0.417000 1.00800 0 + 32093 TIP3 2609 TIP3 H2 HT 0.417000 1.00800 0 + 32094 TIP3 2610 TIP3 OH2 OT -0.834000 15.9994 0 + 32095 TIP3 2610 TIP3 H1 HT 0.417000 1.00800 0 + 32096 TIP3 2610 TIP3 H2 HT 0.417000 1.00800 0 + 32097 TIP3 2611 TIP3 OH2 OT -0.834000 15.9994 0 + 32098 TIP3 2611 TIP3 H1 HT 0.417000 1.00800 0 + 32099 TIP3 2611 TIP3 H2 HT 0.417000 1.00800 0 + 32100 TIP3 2612 TIP3 OH2 OT -0.834000 15.9994 0 + 32101 TIP3 2612 TIP3 H1 HT 0.417000 1.00800 0 + 32102 TIP3 2612 TIP3 H2 HT 0.417000 1.00800 0 + 32103 TIP3 2613 TIP3 OH2 OT -0.834000 15.9994 0 + 32104 TIP3 2613 TIP3 H1 HT 0.417000 1.00800 0 + 32105 TIP3 2613 TIP3 H2 HT 0.417000 1.00800 0 + 32106 TIP3 2614 TIP3 OH2 OT -0.834000 15.9994 0 + 32107 TIP3 2614 TIP3 H1 HT 0.417000 1.00800 0 + 32108 TIP3 2614 TIP3 H2 HT 0.417000 1.00800 0 + 32109 TIP3 2615 TIP3 OH2 OT -0.834000 15.9994 0 + 32110 TIP3 2615 TIP3 H1 HT 0.417000 1.00800 0 + 32111 TIP3 2615 TIP3 H2 HT 0.417000 1.00800 0 + 32112 TIP3 2616 TIP3 OH2 OT -0.834000 15.9994 0 + 32113 TIP3 2616 TIP3 H1 HT 0.417000 1.00800 0 + 32114 TIP3 2616 TIP3 H2 HT 0.417000 1.00800 0 + 32115 TIP3 2617 TIP3 OH2 OT -0.834000 15.9994 0 + 32116 TIP3 2617 TIP3 H1 HT 0.417000 1.00800 0 + 32117 TIP3 2617 TIP3 H2 HT 0.417000 1.00800 0 + 32118 TIP3 2618 TIP3 OH2 OT -0.834000 15.9994 0 + 32119 TIP3 2618 TIP3 H1 HT 0.417000 1.00800 0 + 32120 TIP3 2618 TIP3 H2 HT 0.417000 1.00800 0 + 32121 TIP3 2619 TIP3 OH2 OT -0.834000 15.9994 0 + 32122 TIP3 2619 TIP3 H1 HT 0.417000 1.00800 0 + 32123 TIP3 2619 TIP3 H2 HT 0.417000 1.00800 0 + 32124 TIP3 2620 TIP3 OH2 OT -0.834000 15.9994 0 + 32125 TIP3 2620 TIP3 H1 HT 0.417000 1.00800 0 + 32126 TIP3 2620 TIP3 H2 HT 0.417000 1.00800 0 + 32127 TIP3 2621 TIP3 OH2 OT -0.834000 15.9994 0 + 32128 TIP3 2621 TIP3 H1 HT 0.417000 1.00800 0 + 32129 TIP3 2621 TIP3 H2 HT 0.417000 1.00800 0 + 32130 TIP3 2622 TIP3 OH2 OT -0.834000 15.9994 0 + 32131 TIP3 2622 TIP3 H1 HT 0.417000 1.00800 0 + 32132 TIP3 2622 TIP3 H2 HT 0.417000 1.00800 0 + 32133 TIP3 2623 TIP3 OH2 OT -0.834000 15.9994 0 + 32134 TIP3 2623 TIP3 H1 HT 0.417000 1.00800 0 + 32135 TIP3 2623 TIP3 H2 HT 0.417000 1.00800 0 + 32136 TIP3 2624 TIP3 OH2 OT -0.834000 15.9994 0 + 32137 TIP3 2624 TIP3 H1 HT 0.417000 1.00800 0 + 32138 TIP3 2624 TIP3 H2 HT 0.417000 1.00800 0 + 32139 TIP3 2625 TIP3 OH2 OT -0.834000 15.9994 0 + 32140 TIP3 2625 TIP3 H1 HT 0.417000 1.00800 0 + 32141 TIP3 2625 TIP3 H2 HT 0.417000 1.00800 0 + 32142 TIP3 2626 TIP3 OH2 OT -0.834000 15.9994 0 + 32143 TIP3 2626 TIP3 H1 HT 0.417000 1.00800 0 + 32144 TIP3 2626 TIP3 H2 HT 0.417000 1.00800 0 + 32145 TIP3 2627 TIP3 OH2 OT -0.834000 15.9994 0 + 32146 TIP3 2627 TIP3 H1 HT 0.417000 1.00800 0 + 32147 TIP3 2627 TIP3 H2 HT 0.417000 1.00800 0 + 32148 TIP3 2628 TIP3 OH2 OT -0.834000 15.9994 0 + 32149 TIP3 2628 TIP3 H1 HT 0.417000 1.00800 0 + 32150 TIP3 2628 TIP3 H2 HT 0.417000 1.00800 0 + 32151 TIP3 2629 TIP3 OH2 OT -0.834000 15.9994 0 + 32152 TIP3 2629 TIP3 H1 HT 0.417000 1.00800 0 + 32153 TIP3 2629 TIP3 H2 HT 0.417000 1.00800 0 + 32154 TIP3 2630 TIP3 OH2 OT -0.834000 15.9994 0 + 32155 TIP3 2630 TIP3 H1 HT 0.417000 1.00800 0 + 32156 TIP3 2630 TIP3 H2 HT 0.417000 1.00800 0 + 32157 TIP3 2631 TIP3 OH2 OT -0.834000 15.9994 0 + 32158 TIP3 2631 TIP3 H1 HT 0.417000 1.00800 0 + 32159 TIP3 2631 TIP3 H2 HT 0.417000 1.00800 0 + 32160 TIP3 2632 TIP3 OH2 OT -0.834000 15.9994 0 + 32161 TIP3 2632 TIP3 H1 HT 0.417000 1.00800 0 + 32162 TIP3 2632 TIP3 H2 HT 0.417000 1.00800 0 + 32163 TIP3 2633 TIP3 OH2 OT -0.834000 15.9994 0 + 32164 TIP3 2633 TIP3 H1 HT 0.417000 1.00800 0 + 32165 TIP3 2633 TIP3 H2 HT 0.417000 1.00800 0 + 32166 TIP3 2634 TIP3 OH2 OT -0.834000 15.9994 0 + 32167 TIP3 2634 TIP3 H1 HT 0.417000 1.00800 0 + 32168 TIP3 2634 TIP3 H2 HT 0.417000 1.00800 0 + 32169 TIP3 2635 TIP3 OH2 OT -0.834000 15.9994 0 + 32170 TIP3 2635 TIP3 H1 HT 0.417000 1.00800 0 + 32171 TIP3 2635 TIP3 H2 HT 0.417000 1.00800 0 + 32172 TIP3 2636 TIP3 OH2 OT -0.834000 15.9994 0 + 32173 TIP3 2636 TIP3 H1 HT 0.417000 1.00800 0 + 32174 TIP3 2636 TIP3 H2 HT 0.417000 1.00800 0 + 32175 TIP3 2637 TIP3 OH2 OT -0.834000 15.9994 0 + 32176 TIP3 2637 TIP3 H1 HT 0.417000 1.00800 0 + 32177 TIP3 2637 TIP3 H2 HT 0.417000 1.00800 0 + 32178 TIP3 2638 TIP3 OH2 OT -0.834000 15.9994 0 + 32179 TIP3 2638 TIP3 H1 HT 0.417000 1.00800 0 + 32180 TIP3 2638 TIP3 H2 HT 0.417000 1.00800 0 + 32181 TIP3 2639 TIP3 OH2 OT -0.834000 15.9994 0 + 32182 TIP3 2639 TIP3 H1 HT 0.417000 1.00800 0 + 32183 TIP3 2639 TIP3 H2 HT 0.417000 1.00800 0 + 32184 TIP3 2640 TIP3 OH2 OT -0.834000 15.9994 0 + 32185 TIP3 2640 TIP3 H1 HT 0.417000 1.00800 0 + 32186 TIP3 2640 TIP3 H2 HT 0.417000 1.00800 0 + 32187 TIP3 2641 TIP3 OH2 OT -0.834000 15.9994 0 + 32188 TIP3 2641 TIP3 H1 HT 0.417000 1.00800 0 + 32189 TIP3 2641 TIP3 H2 HT 0.417000 1.00800 0 + 32190 TIP3 2642 TIP3 OH2 OT -0.834000 15.9994 0 + 32191 TIP3 2642 TIP3 H1 HT 0.417000 1.00800 0 + 32192 TIP3 2642 TIP3 H2 HT 0.417000 1.00800 0 + 32193 TIP3 2643 TIP3 OH2 OT -0.834000 15.9994 0 + 32194 TIP3 2643 TIP3 H1 HT 0.417000 1.00800 0 + 32195 TIP3 2643 TIP3 H2 HT 0.417000 1.00800 0 + 32196 TIP3 2644 TIP3 OH2 OT -0.834000 15.9994 0 + 32197 TIP3 2644 TIP3 H1 HT 0.417000 1.00800 0 + 32198 TIP3 2644 TIP3 H2 HT 0.417000 1.00800 0 + 32199 TIP3 2645 TIP3 OH2 OT -0.834000 15.9994 0 + 32200 TIP3 2645 TIP3 H1 HT 0.417000 1.00800 0 + 32201 TIP3 2645 TIP3 H2 HT 0.417000 1.00800 0 + 32202 TIP3 2646 TIP3 OH2 OT -0.834000 15.9994 0 + 32203 TIP3 2646 TIP3 H1 HT 0.417000 1.00800 0 + 32204 TIP3 2646 TIP3 H2 HT 0.417000 1.00800 0 + 32205 TIP3 2647 TIP3 OH2 OT -0.834000 15.9994 0 + 32206 TIP3 2647 TIP3 H1 HT 0.417000 1.00800 0 + 32207 TIP3 2647 TIP3 H2 HT 0.417000 1.00800 0 + 32208 TIP3 2648 TIP3 OH2 OT -0.834000 15.9994 0 + 32209 TIP3 2648 TIP3 H1 HT 0.417000 1.00800 0 + 32210 TIP3 2648 TIP3 H2 HT 0.417000 1.00800 0 + 32211 TIP3 2649 TIP3 OH2 OT -0.834000 15.9994 0 + 32212 TIP3 2649 TIP3 H1 HT 0.417000 1.00800 0 + 32213 TIP3 2649 TIP3 H2 HT 0.417000 1.00800 0 + 32214 TIP3 2650 TIP3 OH2 OT -0.834000 15.9994 0 + 32215 TIP3 2650 TIP3 H1 HT 0.417000 1.00800 0 + 32216 TIP3 2650 TIP3 H2 HT 0.417000 1.00800 0 + 32217 TIP3 2651 TIP3 OH2 OT -0.834000 15.9994 0 + 32218 TIP3 2651 TIP3 H1 HT 0.417000 1.00800 0 + 32219 TIP3 2651 TIP3 H2 HT 0.417000 1.00800 0 + 32220 TIP3 2652 TIP3 OH2 OT -0.834000 15.9994 0 + 32221 TIP3 2652 TIP3 H1 HT 0.417000 1.00800 0 + 32222 TIP3 2652 TIP3 H2 HT 0.417000 1.00800 0 + 32223 TIP3 2653 TIP3 OH2 OT -0.834000 15.9994 0 + 32224 TIP3 2653 TIP3 H1 HT 0.417000 1.00800 0 + 32225 TIP3 2653 TIP3 H2 HT 0.417000 1.00800 0 + 32226 TIP3 2654 TIP3 OH2 OT -0.834000 15.9994 0 + 32227 TIP3 2654 TIP3 H1 HT 0.417000 1.00800 0 + 32228 TIP3 2654 TIP3 H2 HT 0.417000 1.00800 0 + 32229 TIP3 2655 TIP3 OH2 OT -0.834000 15.9994 0 + 32230 TIP3 2655 TIP3 H1 HT 0.417000 1.00800 0 + 32231 TIP3 2655 TIP3 H2 HT 0.417000 1.00800 0 + 32232 TIP3 2656 TIP3 OH2 OT -0.834000 15.9994 0 + 32233 TIP3 2656 TIP3 H1 HT 0.417000 1.00800 0 + 32234 TIP3 2656 TIP3 H2 HT 0.417000 1.00800 0 + 32235 TIP3 2657 TIP3 OH2 OT -0.834000 15.9994 0 + 32236 TIP3 2657 TIP3 H1 HT 0.417000 1.00800 0 + 32237 TIP3 2657 TIP3 H2 HT 0.417000 1.00800 0 + 32238 TIP3 2658 TIP3 OH2 OT -0.834000 15.9994 0 + 32239 TIP3 2658 TIP3 H1 HT 0.417000 1.00800 0 + 32240 TIP3 2658 TIP3 H2 HT 0.417000 1.00800 0 + 32241 TIP3 2659 TIP3 OH2 OT -0.834000 15.9994 0 + 32242 TIP3 2659 TIP3 H1 HT 0.417000 1.00800 0 + 32243 TIP3 2659 TIP3 H2 HT 0.417000 1.00800 0 + 32244 TIP3 2660 TIP3 OH2 OT -0.834000 15.9994 0 + 32245 TIP3 2660 TIP3 H1 HT 0.417000 1.00800 0 + 32246 TIP3 2660 TIP3 H2 HT 0.417000 1.00800 0 + 32247 TIP3 2661 TIP3 OH2 OT -0.834000 15.9994 0 + 32248 TIP3 2661 TIP3 H1 HT 0.417000 1.00800 0 + 32249 TIP3 2661 TIP3 H2 HT 0.417000 1.00800 0 + 32250 TIP3 2662 TIP3 OH2 OT -0.834000 15.9994 0 + 32251 TIP3 2662 TIP3 H1 HT 0.417000 1.00800 0 + 32252 TIP3 2662 TIP3 H2 HT 0.417000 1.00800 0 + 32253 TIP3 2663 TIP3 OH2 OT -0.834000 15.9994 0 + 32254 TIP3 2663 TIP3 H1 HT 0.417000 1.00800 0 + 32255 TIP3 2663 TIP3 H2 HT 0.417000 1.00800 0 + 32256 TIP3 2664 TIP3 OH2 OT -0.834000 15.9994 0 + 32257 TIP3 2664 TIP3 H1 HT 0.417000 1.00800 0 + 32258 TIP3 2664 TIP3 H2 HT 0.417000 1.00800 0 + 32259 TIP3 2665 TIP3 OH2 OT -0.834000 15.9994 0 + 32260 TIP3 2665 TIP3 H1 HT 0.417000 1.00800 0 + 32261 TIP3 2665 TIP3 H2 HT 0.417000 1.00800 0 + 32262 TIP3 2666 TIP3 OH2 OT -0.834000 15.9994 0 + 32263 TIP3 2666 TIP3 H1 HT 0.417000 1.00800 0 + 32264 TIP3 2666 TIP3 H2 HT 0.417000 1.00800 0 + 32265 TIP3 2667 TIP3 OH2 OT -0.834000 15.9994 0 + 32266 TIP3 2667 TIP3 H1 HT 0.417000 1.00800 0 + 32267 TIP3 2667 TIP3 H2 HT 0.417000 1.00800 0 + 32268 TIP3 2668 TIP3 OH2 OT -0.834000 15.9994 0 + 32269 TIP3 2668 TIP3 H1 HT 0.417000 1.00800 0 + 32270 TIP3 2668 TIP3 H2 HT 0.417000 1.00800 0 + 32271 TIP3 2669 TIP3 OH2 OT -0.834000 15.9994 0 + 32272 TIP3 2669 TIP3 H1 HT 0.417000 1.00800 0 + 32273 TIP3 2669 TIP3 H2 HT 0.417000 1.00800 0 + 32274 TIP3 2670 TIP3 OH2 OT -0.834000 15.9994 0 + 32275 TIP3 2670 TIP3 H1 HT 0.417000 1.00800 0 + 32276 TIP3 2670 TIP3 H2 HT 0.417000 1.00800 0 + 32277 TIP3 2671 TIP3 OH2 OT -0.834000 15.9994 0 + 32278 TIP3 2671 TIP3 H1 HT 0.417000 1.00800 0 + 32279 TIP3 2671 TIP3 H2 HT 0.417000 1.00800 0 + 32280 TIP3 2672 TIP3 OH2 OT -0.834000 15.9994 0 + 32281 TIP3 2672 TIP3 H1 HT 0.417000 1.00800 0 + 32282 TIP3 2672 TIP3 H2 HT 0.417000 1.00800 0 + 32283 TIP3 2673 TIP3 OH2 OT -0.834000 15.9994 0 + 32284 TIP3 2673 TIP3 H1 HT 0.417000 1.00800 0 + 32285 TIP3 2673 TIP3 H2 HT 0.417000 1.00800 0 + 32286 TIP3 2674 TIP3 OH2 OT -0.834000 15.9994 0 + 32287 TIP3 2674 TIP3 H1 HT 0.417000 1.00800 0 + 32288 TIP3 2674 TIP3 H2 HT 0.417000 1.00800 0 + 32289 TIP3 2675 TIP3 OH2 OT -0.834000 15.9994 0 + 32290 TIP3 2675 TIP3 H1 HT 0.417000 1.00800 0 + 32291 TIP3 2675 TIP3 H2 HT 0.417000 1.00800 0 + 32292 TIP3 2676 TIP3 OH2 OT -0.834000 15.9994 0 + 32293 TIP3 2676 TIP3 H1 HT 0.417000 1.00800 0 + 32294 TIP3 2676 TIP3 H2 HT 0.417000 1.00800 0 + 32295 TIP3 2677 TIP3 OH2 OT -0.834000 15.9994 0 + 32296 TIP3 2677 TIP3 H1 HT 0.417000 1.00800 0 + 32297 TIP3 2677 TIP3 H2 HT 0.417000 1.00800 0 + 32298 TIP3 2678 TIP3 OH2 OT -0.834000 15.9994 0 + 32299 TIP3 2678 TIP3 H1 HT 0.417000 1.00800 0 + 32300 TIP3 2678 TIP3 H2 HT 0.417000 1.00800 0 + 32301 TIP3 2679 TIP3 OH2 OT -0.834000 15.9994 0 + 32302 TIP3 2679 TIP3 H1 HT 0.417000 1.00800 0 + 32303 TIP3 2679 TIP3 H2 HT 0.417000 1.00800 0 + 32304 TIP3 2680 TIP3 OH2 OT -0.834000 15.9994 0 + 32305 TIP3 2680 TIP3 H1 HT 0.417000 1.00800 0 + 32306 TIP3 2680 TIP3 H2 HT 0.417000 1.00800 0 + 32307 TIP3 2681 TIP3 OH2 OT -0.834000 15.9994 0 + 32308 TIP3 2681 TIP3 H1 HT 0.417000 1.00800 0 + 32309 TIP3 2681 TIP3 H2 HT 0.417000 1.00800 0 + 32310 TIP3 2682 TIP3 OH2 OT -0.834000 15.9994 0 + 32311 TIP3 2682 TIP3 H1 HT 0.417000 1.00800 0 + 32312 TIP3 2682 TIP3 H2 HT 0.417000 1.00800 0 + 32313 TIP3 2683 TIP3 OH2 OT -0.834000 15.9994 0 + 32314 TIP3 2683 TIP3 H1 HT 0.417000 1.00800 0 + 32315 TIP3 2683 TIP3 H2 HT 0.417000 1.00800 0 + 32316 TIP3 2684 TIP3 OH2 OT -0.834000 15.9994 0 + 32317 TIP3 2684 TIP3 H1 HT 0.417000 1.00800 0 + 32318 TIP3 2684 TIP3 H2 HT 0.417000 1.00800 0 + 32319 TIP3 2685 TIP3 OH2 OT -0.834000 15.9994 0 + 32320 TIP3 2685 TIP3 H1 HT 0.417000 1.00800 0 + 32321 TIP3 2685 TIP3 H2 HT 0.417000 1.00800 0 + 32322 TIP3 2686 TIP3 OH2 OT -0.834000 15.9994 0 + 32323 TIP3 2686 TIP3 H1 HT 0.417000 1.00800 0 + 32324 TIP3 2686 TIP3 H2 HT 0.417000 1.00800 0 + 32325 TIP3 2687 TIP3 OH2 OT -0.834000 15.9994 0 + 32326 TIP3 2687 TIP3 H1 HT 0.417000 1.00800 0 + 32327 TIP3 2687 TIP3 H2 HT 0.417000 1.00800 0 + 32328 TIP3 2688 TIP3 OH2 OT -0.834000 15.9994 0 + 32329 TIP3 2688 TIP3 H1 HT 0.417000 1.00800 0 + 32330 TIP3 2688 TIP3 H2 HT 0.417000 1.00800 0 + 32331 TIP3 2689 TIP3 OH2 OT -0.834000 15.9994 0 + 32332 TIP3 2689 TIP3 H1 HT 0.417000 1.00800 0 + 32333 TIP3 2689 TIP3 H2 HT 0.417000 1.00800 0 + 32334 TIP3 2690 TIP3 OH2 OT -0.834000 15.9994 0 + 32335 TIP3 2690 TIP3 H1 HT 0.417000 1.00800 0 + 32336 TIP3 2690 TIP3 H2 HT 0.417000 1.00800 0 + 32337 TIP3 2691 TIP3 OH2 OT -0.834000 15.9994 0 + 32338 TIP3 2691 TIP3 H1 HT 0.417000 1.00800 0 + 32339 TIP3 2691 TIP3 H2 HT 0.417000 1.00800 0 + 32340 TIP3 2692 TIP3 OH2 OT -0.834000 15.9994 0 + 32341 TIP3 2692 TIP3 H1 HT 0.417000 1.00800 0 + 32342 TIP3 2692 TIP3 H2 HT 0.417000 1.00800 0 + 32343 TIP3 2693 TIP3 OH2 OT -0.834000 15.9994 0 + 32344 TIP3 2693 TIP3 H1 HT 0.417000 1.00800 0 + 32345 TIP3 2693 TIP3 H2 HT 0.417000 1.00800 0 + 32346 TIP3 2694 TIP3 OH2 OT -0.834000 15.9994 0 + 32347 TIP3 2694 TIP3 H1 HT 0.417000 1.00800 0 + 32348 TIP3 2694 TIP3 H2 HT 0.417000 1.00800 0 + 32349 TIP3 2695 TIP3 OH2 OT -0.834000 15.9994 0 + 32350 TIP3 2695 TIP3 H1 HT 0.417000 1.00800 0 + 32351 TIP3 2695 TIP3 H2 HT 0.417000 1.00800 0 + 32352 TIP3 2696 TIP3 OH2 OT -0.834000 15.9994 0 + 32353 TIP3 2696 TIP3 H1 HT 0.417000 1.00800 0 + 32354 TIP3 2696 TIP3 H2 HT 0.417000 1.00800 0 + 32355 TIP3 2697 TIP3 OH2 OT -0.834000 15.9994 0 + 32356 TIP3 2697 TIP3 H1 HT 0.417000 1.00800 0 + 32357 TIP3 2697 TIP3 H2 HT 0.417000 1.00800 0 + 32358 TIP3 2698 TIP3 OH2 OT -0.834000 15.9994 0 + 32359 TIP3 2698 TIP3 H1 HT 0.417000 1.00800 0 + 32360 TIP3 2698 TIP3 H2 HT 0.417000 1.00800 0 + 32361 TIP3 2699 TIP3 OH2 OT -0.834000 15.9994 0 + 32362 TIP3 2699 TIP3 H1 HT 0.417000 1.00800 0 + 32363 TIP3 2699 TIP3 H2 HT 0.417000 1.00800 0 + 32364 TIP3 2700 TIP3 OH2 OT -0.834000 15.9994 0 + 32365 TIP3 2700 TIP3 H1 HT 0.417000 1.00800 0 + 32366 TIP3 2700 TIP3 H2 HT 0.417000 1.00800 0 + 32367 TIP3 2701 TIP3 OH2 OT -0.834000 15.9994 0 + 32368 TIP3 2701 TIP3 H1 HT 0.417000 1.00800 0 + 32369 TIP3 2701 TIP3 H2 HT 0.417000 1.00800 0 + 32370 TIP3 2702 TIP3 OH2 OT -0.834000 15.9994 0 + 32371 TIP3 2702 TIP3 H1 HT 0.417000 1.00800 0 + 32372 TIP3 2702 TIP3 H2 HT 0.417000 1.00800 0 + 32373 TIP3 2703 TIP3 OH2 OT -0.834000 15.9994 0 + 32374 TIP3 2703 TIP3 H1 HT 0.417000 1.00800 0 + 32375 TIP3 2703 TIP3 H2 HT 0.417000 1.00800 0 + 32376 TIP3 2704 TIP3 OH2 OT -0.834000 15.9994 0 + 32377 TIP3 2704 TIP3 H1 HT 0.417000 1.00800 0 + 32378 TIP3 2704 TIP3 H2 HT 0.417000 1.00800 0 + 32379 TIP3 2705 TIP3 OH2 OT -0.834000 15.9994 0 + 32380 TIP3 2705 TIP3 H1 HT 0.417000 1.00800 0 + 32381 TIP3 2705 TIP3 H2 HT 0.417000 1.00800 0 + 32382 TIP3 2706 TIP3 OH2 OT -0.834000 15.9994 0 + 32383 TIP3 2706 TIP3 H1 HT 0.417000 1.00800 0 + 32384 TIP3 2706 TIP3 H2 HT 0.417000 1.00800 0 + 32385 TIP3 2707 TIP3 OH2 OT -0.834000 15.9994 0 + 32386 TIP3 2707 TIP3 H1 HT 0.417000 1.00800 0 + 32387 TIP3 2707 TIP3 H2 HT 0.417000 1.00800 0 + 32388 TIP3 2708 TIP3 OH2 OT -0.834000 15.9994 0 + 32389 TIP3 2708 TIP3 H1 HT 0.417000 1.00800 0 + 32390 TIP3 2708 TIP3 H2 HT 0.417000 1.00800 0 + 32391 TIP3 2709 TIP3 OH2 OT -0.834000 15.9994 0 + 32392 TIP3 2709 TIP3 H1 HT 0.417000 1.00800 0 + 32393 TIP3 2709 TIP3 H2 HT 0.417000 1.00800 0 + 32394 TIP3 2710 TIP3 OH2 OT -0.834000 15.9994 0 + 32395 TIP3 2710 TIP3 H1 HT 0.417000 1.00800 0 + 32396 TIP3 2710 TIP3 H2 HT 0.417000 1.00800 0 + 32397 TIP3 2711 TIP3 OH2 OT -0.834000 15.9994 0 + 32398 TIP3 2711 TIP3 H1 HT 0.417000 1.00800 0 + 32399 TIP3 2711 TIP3 H2 HT 0.417000 1.00800 0 + 32400 TIP3 2712 TIP3 OH2 OT -0.834000 15.9994 0 + 32401 TIP3 2712 TIP3 H1 HT 0.417000 1.00800 0 + 32402 TIP3 2712 TIP3 H2 HT 0.417000 1.00800 0 + 32403 TIP3 2713 TIP3 OH2 OT -0.834000 15.9994 0 + 32404 TIP3 2713 TIP3 H1 HT 0.417000 1.00800 0 + 32405 TIP3 2713 TIP3 H2 HT 0.417000 1.00800 0 + 32406 TIP3 2714 TIP3 OH2 OT -0.834000 15.9994 0 + 32407 TIP3 2714 TIP3 H1 HT 0.417000 1.00800 0 + 32408 TIP3 2714 TIP3 H2 HT 0.417000 1.00800 0 + 32409 TIP3 2715 TIP3 OH2 OT -0.834000 15.9994 0 + 32410 TIP3 2715 TIP3 H1 HT 0.417000 1.00800 0 + 32411 TIP3 2715 TIP3 H2 HT 0.417000 1.00800 0 + 32412 TIP3 2716 TIP3 OH2 OT -0.834000 15.9994 0 + 32413 TIP3 2716 TIP3 H1 HT 0.417000 1.00800 0 + 32414 TIP3 2716 TIP3 H2 HT 0.417000 1.00800 0 + 32415 TIP3 2717 TIP3 OH2 OT -0.834000 15.9994 0 + 32416 TIP3 2717 TIP3 H1 HT 0.417000 1.00800 0 + 32417 TIP3 2717 TIP3 H2 HT 0.417000 1.00800 0 + 32418 TIP3 2718 TIP3 OH2 OT -0.834000 15.9994 0 + 32419 TIP3 2718 TIP3 H1 HT 0.417000 1.00800 0 + 32420 TIP3 2718 TIP3 H2 HT 0.417000 1.00800 0 + 32421 TIP3 2719 TIP3 OH2 OT -0.834000 15.9994 0 + 32422 TIP3 2719 TIP3 H1 HT 0.417000 1.00800 0 + 32423 TIP3 2719 TIP3 H2 HT 0.417000 1.00800 0 + 32424 TIP3 2720 TIP3 OH2 OT -0.834000 15.9994 0 + 32425 TIP3 2720 TIP3 H1 HT 0.417000 1.00800 0 + 32426 TIP3 2720 TIP3 H2 HT 0.417000 1.00800 0 + 32427 TIP3 2721 TIP3 OH2 OT -0.834000 15.9994 0 + 32428 TIP3 2721 TIP3 H1 HT 0.417000 1.00800 0 + 32429 TIP3 2721 TIP3 H2 HT 0.417000 1.00800 0 + 32430 TIP3 2722 TIP3 OH2 OT -0.834000 15.9994 0 + 32431 TIP3 2722 TIP3 H1 HT 0.417000 1.00800 0 + 32432 TIP3 2722 TIP3 H2 HT 0.417000 1.00800 0 + 32433 TIP3 2723 TIP3 OH2 OT -0.834000 15.9994 0 + 32434 TIP3 2723 TIP3 H1 HT 0.417000 1.00800 0 + 32435 TIP3 2723 TIP3 H2 HT 0.417000 1.00800 0 + 32436 TIP3 2724 TIP3 OH2 OT -0.834000 15.9994 0 + 32437 TIP3 2724 TIP3 H1 HT 0.417000 1.00800 0 + 32438 TIP3 2724 TIP3 H2 HT 0.417000 1.00800 0 + 32439 TIP3 2725 TIP3 OH2 OT -0.834000 15.9994 0 + 32440 TIP3 2725 TIP3 H1 HT 0.417000 1.00800 0 + 32441 TIP3 2725 TIP3 H2 HT 0.417000 1.00800 0 + 32442 TIP3 2726 TIP3 OH2 OT -0.834000 15.9994 0 + 32443 TIP3 2726 TIP3 H1 HT 0.417000 1.00800 0 + 32444 TIP3 2726 TIP3 H2 HT 0.417000 1.00800 0 + 32445 TIP3 2727 TIP3 OH2 OT -0.834000 15.9994 0 + 32446 TIP3 2727 TIP3 H1 HT 0.417000 1.00800 0 + 32447 TIP3 2727 TIP3 H2 HT 0.417000 1.00800 0 + 32448 TIP3 2728 TIP3 OH2 OT -0.834000 15.9994 0 + 32449 TIP3 2728 TIP3 H1 HT 0.417000 1.00800 0 + 32450 TIP3 2728 TIP3 H2 HT 0.417000 1.00800 0 + 32451 TIP3 2729 TIP3 OH2 OT -0.834000 15.9994 0 + 32452 TIP3 2729 TIP3 H1 HT 0.417000 1.00800 0 + 32453 TIP3 2729 TIP3 H2 HT 0.417000 1.00800 0 + 32454 TIP3 2730 TIP3 OH2 OT -0.834000 15.9994 0 + 32455 TIP3 2730 TIP3 H1 HT 0.417000 1.00800 0 + 32456 TIP3 2730 TIP3 H2 HT 0.417000 1.00800 0 + 32457 TIP3 2731 TIP3 OH2 OT -0.834000 15.9994 0 + 32458 TIP3 2731 TIP3 H1 HT 0.417000 1.00800 0 + 32459 TIP3 2731 TIP3 H2 HT 0.417000 1.00800 0 + 32460 TIP3 2732 TIP3 OH2 OT -0.834000 15.9994 0 + 32461 TIP3 2732 TIP3 H1 HT 0.417000 1.00800 0 + 32462 TIP3 2732 TIP3 H2 HT 0.417000 1.00800 0 + 32463 TIP3 2733 TIP3 OH2 OT -0.834000 15.9994 0 + 32464 TIP3 2733 TIP3 H1 HT 0.417000 1.00800 0 + 32465 TIP3 2733 TIP3 H2 HT 0.417000 1.00800 0 + 32466 TIP3 2734 TIP3 OH2 OT -0.834000 15.9994 0 + 32467 TIP3 2734 TIP3 H1 HT 0.417000 1.00800 0 + 32468 TIP3 2734 TIP3 H2 HT 0.417000 1.00800 0 + 32469 TIP3 2735 TIP3 OH2 OT -0.834000 15.9994 0 + 32470 TIP3 2735 TIP3 H1 HT 0.417000 1.00800 0 + 32471 TIP3 2735 TIP3 H2 HT 0.417000 1.00800 0 + 32472 TIP3 2736 TIP3 OH2 OT -0.834000 15.9994 0 + 32473 TIP3 2736 TIP3 H1 HT 0.417000 1.00800 0 + 32474 TIP3 2736 TIP3 H2 HT 0.417000 1.00800 0 + 32475 TIP3 2737 TIP3 OH2 OT -0.834000 15.9994 0 + 32476 TIP3 2737 TIP3 H1 HT 0.417000 1.00800 0 + 32477 TIP3 2737 TIP3 H2 HT 0.417000 1.00800 0 + 32478 TIP3 2738 TIP3 OH2 OT -0.834000 15.9994 0 + 32479 TIP3 2738 TIP3 H1 HT 0.417000 1.00800 0 + 32480 TIP3 2738 TIP3 H2 HT 0.417000 1.00800 0 + 32481 TIP3 2739 TIP3 OH2 OT -0.834000 15.9994 0 + 32482 TIP3 2739 TIP3 H1 HT 0.417000 1.00800 0 + 32483 TIP3 2739 TIP3 H2 HT 0.417000 1.00800 0 + 32484 TIP3 2740 TIP3 OH2 OT -0.834000 15.9994 0 + 32485 TIP3 2740 TIP3 H1 HT 0.417000 1.00800 0 + 32486 TIP3 2740 TIP3 H2 HT 0.417000 1.00800 0 + 32487 TIP3 2741 TIP3 OH2 OT -0.834000 15.9994 0 + 32488 TIP3 2741 TIP3 H1 HT 0.417000 1.00800 0 + 32489 TIP3 2741 TIP3 H2 HT 0.417000 1.00800 0 + 32490 TIP3 2742 TIP3 OH2 OT -0.834000 15.9994 0 + 32491 TIP3 2742 TIP3 H1 HT 0.417000 1.00800 0 + 32492 TIP3 2742 TIP3 H2 HT 0.417000 1.00800 0 + 32493 TIP3 2743 TIP3 OH2 OT -0.834000 15.9994 0 + 32494 TIP3 2743 TIP3 H1 HT 0.417000 1.00800 0 + 32495 TIP3 2743 TIP3 H2 HT 0.417000 1.00800 0 + 32496 TIP3 2744 TIP3 OH2 OT -0.834000 15.9994 0 + 32497 TIP3 2744 TIP3 H1 HT 0.417000 1.00800 0 + 32498 TIP3 2744 TIP3 H2 HT 0.417000 1.00800 0 + 32499 TIP3 2745 TIP3 OH2 OT -0.834000 15.9994 0 + 32500 TIP3 2745 TIP3 H1 HT 0.417000 1.00800 0 + 32501 TIP3 2745 TIP3 H2 HT 0.417000 1.00800 0 + 32502 TIP3 2746 TIP3 OH2 OT -0.834000 15.9994 0 + 32503 TIP3 2746 TIP3 H1 HT 0.417000 1.00800 0 + 32504 TIP3 2746 TIP3 H2 HT 0.417000 1.00800 0 + 32505 TIP3 2747 TIP3 OH2 OT -0.834000 15.9994 0 + 32506 TIP3 2747 TIP3 H1 HT 0.417000 1.00800 0 + 32507 TIP3 2747 TIP3 H2 HT 0.417000 1.00800 0 + 32508 TIP3 2748 TIP3 OH2 OT -0.834000 15.9994 0 + 32509 TIP3 2748 TIP3 H1 HT 0.417000 1.00800 0 + 32510 TIP3 2748 TIP3 H2 HT 0.417000 1.00800 0 + 32511 TIP3 2749 TIP3 OH2 OT -0.834000 15.9994 0 + 32512 TIP3 2749 TIP3 H1 HT 0.417000 1.00800 0 + 32513 TIP3 2749 TIP3 H2 HT 0.417000 1.00800 0 + 32514 TIP3 2750 TIP3 OH2 OT -0.834000 15.9994 0 + 32515 TIP3 2750 TIP3 H1 HT 0.417000 1.00800 0 + 32516 TIP3 2750 TIP3 H2 HT 0.417000 1.00800 0 + 32517 TIP3 2751 TIP3 OH2 OT -0.834000 15.9994 0 + 32518 TIP3 2751 TIP3 H1 HT 0.417000 1.00800 0 + 32519 TIP3 2751 TIP3 H2 HT 0.417000 1.00800 0 + 32520 TIP3 2752 TIP3 OH2 OT -0.834000 15.9994 0 + 32521 TIP3 2752 TIP3 H1 HT 0.417000 1.00800 0 + 32522 TIP3 2752 TIP3 H2 HT 0.417000 1.00800 0 + 32523 TIP3 2753 TIP3 OH2 OT -0.834000 15.9994 0 + 32524 TIP3 2753 TIP3 H1 HT 0.417000 1.00800 0 + 32525 TIP3 2753 TIP3 H2 HT 0.417000 1.00800 0 + 32526 TIP3 2754 TIP3 OH2 OT -0.834000 15.9994 0 + 32527 TIP3 2754 TIP3 H1 HT 0.417000 1.00800 0 + 32528 TIP3 2754 TIP3 H2 HT 0.417000 1.00800 0 + 32529 TIP3 2755 TIP3 OH2 OT -0.834000 15.9994 0 + 32530 TIP3 2755 TIP3 H1 HT 0.417000 1.00800 0 + 32531 TIP3 2755 TIP3 H2 HT 0.417000 1.00800 0 + 32532 TIP3 2756 TIP3 OH2 OT -0.834000 15.9994 0 + 32533 TIP3 2756 TIP3 H1 HT 0.417000 1.00800 0 + 32534 TIP3 2756 TIP3 H2 HT 0.417000 1.00800 0 + 32535 TIP3 2757 TIP3 OH2 OT -0.834000 15.9994 0 + 32536 TIP3 2757 TIP3 H1 HT 0.417000 1.00800 0 + 32537 TIP3 2757 TIP3 H2 HT 0.417000 1.00800 0 + 32538 TIP3 2758 TIP3 OH2 OT -0.834000 15.9994 0 + 32539 TIP3 2758 TIP3 H1 HT 0.417000 1.00800 0 + 32540 TIP3 2758 TIP3 H2 HT 0.417000 1.00800 0 + 32541 TIP3 2759 TIP3 OH2 OT -0.834000 15.9994 0 + 32542 TIP3 2759 TIP3 H1 HT 0.417000 1.00800 0 + 32543 TIP3 2759 TIP3 H2 HT 0.417000 1.00800 0 + 32544 TIP3 2760 TIP3 OH2 OT -0.834000 15.9994 0 + 32545 TIP3 2760 TIP3 H1 HT 0.417000 1.00800 0 + 32546 TIP3 2760 TIP3 H2 HT 0.417000 1.00800 0 + 32547 TIP3 2761 TIP3 OH2 OT -0.834000 15.9994 0 + 32548 TIP3 2761 TIP3 H1 HT 0.417000 1.00800 0 + 32549 TIP3 2761 TIP3 H2 HT 0.417000 1.00800 0 + 32550 TIP3 2762 TIP3 OH2 OT -0.834000 15.9994 0 + 32551 TIP3 2762 TIP3 H1 HT 0.417000 1.00800 0 + 32552 TIP3 2762 TIP3 H2 HT 0.417000 1.00800 0 + 32553 TIP3 2763 TIP3 OH2 OT -0.834000 15.9994 0 + 32554 TIP3 2763 TIP3 H1 HT 0.417000 1.00800 0 + 32555 TIP3 2763 TIP3 H2 HT 0.417000 1.00800 0 + 32556 TIP3 2764 TIP3 OH2 OT -0.834000 15.9994 0 + 32557 TIP3 2764 TIP3 H1 HT 0.417000 1.00800 0 + 32558 TIP3 2764 TIP3 H2 HT 0.417000 1.00800 0 + 32559 TIP3 2765 TIP3 OH2 OT -0.834000 15.9994 0 + 32560 TIP3 2765 TIP3 H1 HT 0.417000 1.00800 0 + 32561 TIP3 2765 TIP3 H2 HT 0.417000 1.00800 0 + 32562 TIP3 2766 TIP3 OH2 OT -0.834000 15.9994 0 + 32563 TIP3 2766 TIP3 H1 HT 0.417000 1.00800 0 + 32564 TIP3 2766 TIP3 H2 HT 0.417000 1.00800 0 + 32565 TIP3 2767 TIP3 OH2 OT -0.834000 15.9994 0 + 32566 TIP3 2767 TIP3 H1 HT 0.417000 1.00800 0 + 32567 TIP3 2767 TIP3 H2 HT 0.417000 1.00800 0 + 32568 TIP3 2768 TIP3 OH2 OT -0.834000 15.9994 0 + 32569 TIP3 2768 TIP3 H1 HT 0.417000 1.00800 0 + 32570 TIP3 2768 TIP3 H2 HT 0.417000 1.00800 0 + 32571 TIP3 2769 TIP3 OH2 OT -0.834000 15.9994 0 + 32572 TIP3 2769 TIP3 H1 HT 0.417000 1.00800 0 + 32573 TIP3 2769 TIP3 H2 HT 0.417000 1.00800 0 + 32574 TIP3 2770 TIP3 OH2 OT -0.834000 15.9994 0 + 32575 TIP3 2770 TIP3 H1 HT 0.417000 1.00800 0 + 32576 TIP3 2770 TIP3 H2 HT 0.417000 1.00800 0 + 32577 TIP3 2771 TIP3 OH2 OT -0.834000 15.9994 0 + 32578 TIP3 2771 TIP3 H1 HT 0.417000 1.00800 0 + 32579 TIP3 2771 TIP3 H2 HT 0.417000 1.00800 0 + 32580 TIP3 2772 TIP3 OH2 OT -0.834000 15.9994 0 + 32581 TIP3 2772 TIP3 H1 HT 0.417000 1.00800 0 + 32582 TIP3 2772 TIP3 H2 HT 0.417000 1.00800 0 + 32583 TIP3 2773 TIP3 OH2 OT -0.834000 15.9994 0 + 32584 TIP3 2773 TIP3 H1 HT 0.417000 1.00800 0 + 32585 TIP3 2773 TIP3 H2 HT 0.417000 1.00800 0 + 32586 TIP3 2774 TIP3 OH2 OT -0.834000 15.9994 0 + 32587 TIP3 2774 TIP3 H1 HT 0.417000 1.00800 0 + 32588 TIP3 2774 TIP3 H2 HT 0.417000 1.00800 0 + 32589 TIP3 2775 TIP3 OH2 OT -0.834000 15.9994 0 + 32590 TIP3 2775 TIP3 H1 HT 0.417000 1.00800 0 + 32591 TIP3 2775 TIP3 H2 HT 0.417000 1.00800 0 + 32592 TIP3 2776 TIP3 OH2 OT -0.834000 15.9994 0 + 32593 TIP3 2776 TIP3 H1 HT 0.417000 1.00800 0 + 32594 TIP3 2776 TIP3 H2 HT 0.417000 1.00800 0 + 32595 TIP3 2777 TIP3 OH2 OT -0.834000 15.9994 0 + 32596 TIP3 2777 TIP3 H1 HT 0.417000 1.00800 0 + 32597 TIP3 2777 TIP3 H2 HT 0.417000 1.00800 0 + 32598 TIP3 2778 TIP3 OH2 OT -0.834000 15.9994 0 + 32599 TIP3 2778 TIP3 H1 HT 0.417000 1.00800 0 + 32600 TIP3 2778 TIP3 H2 HT 0.417000 1.00800 0 + 32601 TIP3 2779 TIP3 OH2 OT -0.834000 15.9994 0 + 32602 TIP3 2779 TIP3 H1 HT 0.417000 1.00800 0 + 32603 TIP3 2779 TIP3 H2 HT 0.417000 1.00800 0 + 32604 TIP3 2780 TIP3 OH2 OT -0.834000 15.9994 0 + 32605 TIP3 2780 TIP3 H1 HT 0.417000 1.00800 0 + 32606 TIP3 2780 TIP3 H2 HT 0.417000 1.00800 0 + 32607 TIP3 2781 TIP3 OH2 OT -0.834000 15.9994 0 + 32608 TIP3 2781 TIP3 H1 HT 0.417000 1.00800 0 + 32609 TIP3 2781 TIP3 H2 HT 0.417000 1.00800 0 + 32610 TIP3 2782 TIP3 OH2 OT -0.834000 15.9994 0 + 32611 TIP3 2782 TIP3 H1 HT 0.417000 1.00800 0 + 32612 TIP3 2782 TIP3 H2 HT 0.417000 1.00800 0 + 32613 TIP3 2783 TIP3 OH2 OT -0.834000 15.9994 0 + 32614 TIP3 2783 TIP3 H1 HT 0.417000 1.00800 0 + 32615 TIP3 2783 TIP3 H2 HT 0.417000 1.00800 0 + 32616 TIP3 2784 TIP3 OH2 OT -0.834000 15.9994 0 + 32617 TIP3 2784 TIP3 H1 HT 0.417000 1.00800 0 + 32618 TIP3 2784 TIP3 H2 HT 0.417000 1.00800 0 + 32619 TIP3 2785 TIP3 OH2 OT -0.834000 15.9994 0 + 32620 TIP3 2785 TIP3 H1 HT 0.417000 1.00800 0 + 32621 TIP3 2785 TIP3 H2 HT 0.417000 1.00800 0 + 32622 TIP3 2786 TIP3 OH2 OT -0.834000 15.9994 0 + 32623 TIP3 2786 TIP3 H1 HT 0.417000 1.00800 0 + 32624 TIP3 2786 TIP3 H2 HT 0.417000 1.00800 0 + 32625 TIP3 2787 TIP3 OH2 OT -0.834000 15.9994 0 + 32626 TIP3 2787 TIP3 H1 HT 0.417000 1.00800 0 + 32627 TIP3 2787 TIP3 H2 HT 0.417000 1.00800 0 + 32628 TIP3 2788 TIP3 OH2 OT -0.834000 15.9994 0 + 32629 TIP3 2788 TIP3 H1 HT 0.417000 1.00800 0 + 32630 TIP3 2788 TIP3 H2 HT 0.417000 1.00800 0 + 32631 TIP3 2789 TIP3 OH2 OT -0.834000 15.9994 0 + 32632 TIP3 2789 TIP3 H1 HT 0.417000 1.00800 0 + 32633 TIP3 2789 TIP3 H2 HT 0.417000 1.00800 0 + 32634 TIP3 2790 TIP3 OH2 OT -0.834000 15.9994 0 + 32635 TIP3 2790 TIP3 H1 HT 0.417000 1.00800 0 + 32636 TIP3 2790 TIP3 H2 HT 0.417000 1.00800 0 + 32637 TIP3 2791 TIP3 OH2 OT -0.834000 15.9994 0 + 32638 TIP3 2791 TIP3 H1 HT 0.417000 1.00800 0 + 32639 TIP3 2791 TIP3 H2 HT 0.417000 1.00800 0 + 32640 TIP3 2792 TIP3 OH2 OT -0.834000 15.9994 0 + 32641 TIP3 2792 TIP3 H1 HT 0.417000 1.00800 0 + 32642 TIP3 2792 TIP3 H2 HT 0.417000 1.00800 0 + 32643 TIP3 2793 TIP3 OH2 OT -0.834000 15.9994 0 + 32644 TIP3 2793 TIP3 H1 HT 0.417000 1.00800 0 + 32645 TIP3 2793 TIP3 H2 HT 0.417000 1.00800 0 + 32646 TIP3 2794 TIP3 OH2 OT -0.834000 15.9994 0 + 32647 TIP3 2794 TIP3 H1 HT 0.417000 1.00800 0 + 32648 TIP3 2794 TIP3 H2 HT 0.417000 1.00800 0 + 32649 TIP3 2795 TIP3 OH2 OT -0.834000 15.9994 0 + 32650 TIP3 2795 TIP3 H1 HT 0.417000 1.00800 0 + 32651 TIP3 2795 TIP3 H2 HT 0.417000 1.00800 0 + 32652 TIP3 2796 TIP3 OH2 OT -0.834000 15.9994 0 + 32653 TIP3 2796 TIP3 H1 HT 0.417000 1.00800 0 + 32654 TIP3 2796 TIP3 H2 HT 0.417000 1.00800 0 + 32655 TIP3 2797 TIP3 OH2 OT -0.834000 15.9994 0 + 32656 TIP3 2797 TIP3 H1 HT 0.417000 1.00800 0 + 32657 TIP3 2797 TIP3 H2 HT 0.417000 1.00800 0 + 32658 TIP3 2798 TIP3 OH2 OT -0.834000 15.9994 0 + 32659 TIP3 2798 TIP3 H1 HT 0.417000 1.00800 0 + 32660 TIP3 2798 TIP3 H2 HT 0.417000 1.00800 0 + 32661 TIP3 2799 TIP3 OH2 OT -0.834000 15.9994 0 + 32662 TIP3 2799 TIP3 H1 HT 0.417000 1.00800 0 + 32663 TIP3 2799 TIP3 H2 HT 0.417000 1.00800 0 + 32664 TIP3 2800 TIP3 OH2 OT -0.834000 15.9994 0 + 32665 TIP3 2800 TIP3 H1 HT 0.417000 1.00800 0 + 32666 TIP3 2800 TIP3 H2 HT 0.417000 1.00800 0 + 32667 TIP3 2801 TIP3 OH2 OT -0.834000 15.9994 0 + 32668 TIP3 2801 TIP3 H1 HT 0.417000 1.00800 0 + 32669 TIP3 2801 TIP3 H2 HT 0.417000 1.00800 0 + 32670 TIP3 2802 TIP3 OH2 OT -0.834000 15.9994 0 + 32671 TIP3 2802 TIP3 H1 HT 0.417000 1.00800 0 + 32672 TIP3 2802 TIP3 H2 HT 0.417000 1.00800 0 + 32673 TIP3 2803 TIP3 OH2 OT -0.834000 15.9994 0 + 32674 TIP3 2803 TIP3 H1 HT 0.417000 1.00800 0 + 32675 TIP3 2803 TIP3 H2 HT 0.417000 1.00800 0 + 32676 TIP3 2804 TIP3 OH2 OT -0.834000 15.9994 0 + 32677 TIP3 2804 TIP3 H1 HT 0.417000 1.00800 0 + 32678 TIP3 2804 TIP3 H2 HT 0.417000 1.00800 0 + 32679 TIP3 2805 TIP3 OH2 OT -0.834000 15.9994 0 + 32680 TIP3 2805 TIP3 H1 HT 0.417000 1.00800 0 + 32681 TIP3 2805 TIP3 H2 HT 0.417000 1.00800 0 + 32682 TIP3 2806 TIP3 OH2 OT -0.834000 15.9994 0 + 32683 TIP3 2806 TIP3 H1 HT 0.417000 1.00800 0 + 32684 TIP3 2806 TIP3 H2 HT 0.417000 1.00800 0 + 32685 TIP3 2807 TIP3 OH2 OT -0.834000 15.9994 0 + 32686 TIP3 2807 TIP3 H1 HT 0.417000 1.00800 0 + 32687 TIP3 2807 TIP3 H2 HT 0.417000 1.00800 0 + 32688 TIP3 2808 TIP3 OH2 OT -0.834000 15.9994 0 + 32689 TIP3 2808 TIP3 H1 HT 0.417000 1.00800 0 + 32690 TIP3 2808 TIP3 H2 HT 0.417000 1.00800 0 + 32691 TIP3 2809 TIP3 OH2 OT -0.834000 15.9994 0 + 32692 TIP3 2809 TIP3 H1 HT 0.417000 1.00800 0 + 32693 TIP3 2809 TIP3 H2 HT 0.417000 1.00800 0 + 32694 TIP3 2810 TIP3 OH2 OT -0.834000 15.9994 0 + 32695 TIP3 2810 TIP3 H1 HT 0.417000 1.00800 0 + 32696 TIP3 2810 TIP3 H2 HT 0.417000 1.00800 0 + 32697 TIP3 2811 TIP3 OH2 OT -0.834000 15.9994 0 + 32698 TIP3 2811 TIP3 H1 HT 0.417000 1.00800 0 + 32699 TIP3 2811 TIP3 H2 HT 0.417000 1.00800 0 + 32700 TIP3 2812 TIP3 OH2 OT -0.834000 15.9994 0 + 32701 TIP3 2812 TIP3 H1 HT 0.417000 1.00800 0 + 32702 TIP3 2812 TIP3 H2 HT 0.417000 1.00800 0 + 32703 TIP3 2813 TIP3 OH2 OT -0.834000 15.9994 0 + 32704 TIP3 2813 TIP3 H1 HT 0.417000 1.00800 0 + 32705 TIP3 2813 TIP3 H2 HT 0.417000 1.00800 0 + 32706 TIP3 2814 TIP3 OH2 OT -0.834000 15.9994 0 + 32707 TIP3 2814 TIP3 H1 HT 0.417000 1.00800 0 + 32708 TIP3 2814 TIP3 H2 HT 0.417000 1.00800 0 + 32709 TIP3 2815 TIP3 OH2 OT -0.834000 15.9994 0 + 32710 TIP3 2815 TIP3 H1 HT 0.417000 1.00800 0 + 32711 TIP3 2815 TIP3 H2 HT 0.417000 1.00800 0 + 32712 TIP3 2816 TIP3 OH2 OT -0.834000 15.9994 0 + 32713 TIP3 2816 TIP3 H1 HT 0.417000 1.00800 0 + 32714 TIP3 2816 TIP3 H2 HT 0.417000 1.00800 0 + 32715 TIP3 2817 TIP3 OH2 OT -0.834000 15.9994 0 + 32716 TIP3 2817 TIP3 H1 HT 0.417000 1.00800 0 + 32717 TIP3 2817 TIP3 H2 HT 0.417000 1.00800 0 + 32718 TIP3 2818 TIP3 OH2 OT -0.834000 15.9994 0 + 32719 TIP3 2818 TIP3 H1 HT 0.417000 1.00800 0 + 32720 TIP3 2818 TIP3 H2 HT 0.417000 1.00800 0 + 32721 TIP3 2819 TIP3 OH2 OT -0.834000 15.9994 0 + 32722 TIP3 2819 TIP3 H1 HT 0.417000 1.00800 0 + 32723 TIP3 2819 TIP3 H2 HT 0.417000 1.00800 0 + 32724 TIP3 2820 TIP3 OH2 OT -0.834000 15.9994 0 + 32725 TIP3 2820 TIP3 H1 HT 0.417000 1.00800 0 + 32726 TIP3 2820 TIP3 H2 HT 0.417000 1.00800 0 + 32727 TIP3 2821 TIP3 OH2 OT -0.834000 15.9994 0 + 32728 TIP3 2821 TIP3 H1 HT 0.417000 1.00800 0 + 32729 TIP3 2821 TIP3 H2 HT 0.417000 1.00800 0 + 32730 TIP3 2822 TIP3 OH2 OT -0.834000 15.9994 0 + 32731 TIP3 2822 TIP3 H1 HT 0.417000 1.00800 0 + 32732 TIP3 2822 TIP3 H2 HT 0.417000 1.00800 0 + 32733 TIP3 2823 TIP3 OH2 OT -0.834000 15.9994 0 + 32734 TIP3 2823 TIP3 H1 HT 0.417000 1.00800 0 + 32735 TIP3 2823 TIP3 H2 HT 0.417000 1.00800 0 + 32736 TIP3 2824 TIP3 OH2 OT -0.834000 15.9994 0 + 32737 TIP3 2824 TIP3 H1 HT 0.417000 1.00800 0 + 32738 TIP3 2824 TIP3 H2 HT 0.417000 1.00800 0 + 32739 TIP3 2825 TIP3 OH2 OT -0.834000 15.9994 0 + 32740 TIP3 2825 TIP3 H1 HT 0.417000 1.00800 0 + 32741 TIP3 2825 TIP3 H2 HT 0.417000 1.00800 0 + 32742 TIP3 2826 TIP3 OH2 OT -0.834000 15.9994 0 + 32743 TIP3 2826 TIP3 H1 HT 0.417000 1.00800 0 + 32744 TIP3 2826 TIP3 H2 HT 0.417000 1.00800 0 + 32745 TIP3 2827 TIP3 OH2 OT -0.834000 15.9994 0 + 32746 TIP3 2827 TIP3 H1 HT 0.417000 1.00800 0 + 32747 TIP3 2827 TIP3 H2 HT 0.417000 1.00800 0 + 32748 TIP3 2828 TIP3 OH2 OT -0.834000 15.9994 0 + 32749 TIP3 2828 TIP3 H1 HT 0.417000 1.00800 0 + 32750 TIP3 2828 TIP3 H2 HT 0.417000 1.00800 0 + 32751 TIP3 2829 TIP3 OH2 OT -0.834000 15.9994 0 + 32752 TIP3 2829 TIP3 H1 HT 0.417000 1.00800 0 + 32753 TIP3 2829 TIP3 H2 HT 0.417000 1.00800 0 + 32754 TIP3 2830 TIP3 OH2 OT -0.834000 15.9994 0 + 32755 TIP3 2830 TIP3 H1 HT 0.417000 1.00800 0 + 32756 TIP3 2830 TIP3 H2 HT 0.417000 1.00800 0 + 32757 TIP3 2831 TIP3 OH2 OT -0.834000 15.9994 0 + 32758 TIP3 2831 TIP3 H1 HT 0.417000 1.00800 0 + 32759 TIP3 2831 TIP3 H2 HT 0.417000 1.00800 0 + 32760 TIP3 2832 TIP3 OH2 OT -0.834000 15.9994 0 + 32761 TIP3 2832 TIP3 H1 HT 0.417000 1.00800 0 + 32762 TIP3 2832 TIP3 H2 HT 0.417000 1.00800 0 + 32763 TIP3 2833 TIP3 OH2 OT -0.834000 15.9994 0 + 32764 TIP3 2833 TIP3 H1 HT 0.417000 1.00800 0 + 32765 TIP3 2833 TIP3 H2 HT 0.417000 1.00800 0 + 32766 TIP3 2834 TIP3 OH2 OT -0.834000 15.9994 0 + 32767 TIP3 2834 TIP3 H1 HT 0.417000 1.00800 0 + 32768 TIP3 2834 TIP3 H2 HT 0.417000 1.00800 0 + 32769 TIP3 2835 TIP3 OH2 OT -0.834000 15.9994 0 + 32770 TIP3 2835 TIP3 H1 HT 0.417000 1.00800 0 + 32771 TIP3 2835 TIP3 H2 HT 0.417000 1.00800 0 + 32772 TIP3 2836 TIP3 OH2 OT -0.834000 15.9994 0 + 32773 TIP3 2836 TIP3 H1 HT 0.417000 1.00800 0 + 32774 TIP3 2836 TIP3 H2 HT 0.417000 1.00800 0 + 32775 TIP3 2837 TIP3 OH2 OT -0.834000 15.9994 0 + 32776 TIP3 2837 TIP3 H1 HT 0.417000 1.00800 0 + 32777 TIP3 2837 TIP3 H2 HT 0.417000 1.00800 0 + 32778 TIP3 2838 TIP3 OH2 OT -0.834000 15.9994 0 + 32779 TIP3 2838 TIP3 H1 HT 0.417000 1.00800 0 + 32780 TIP3 2838 TIP3 H2 HT 0.417000 1.00800 0 + 32781 TIP3 2839 TIP3 OH2 OT -0.834000 15.9994 0 + 32782 TIP3 2839 TIP3 H1 HT 0.417000 1.00800 0 + 32783 TIP3 2839 TIP3 H2 HT 0.417000 1.00800 0 + 32784 TIP3 2840 TIP3 OH2 OT -0.834000 15.9994 0 + 32785 TIP3 2840 TIP3 H1 HT 0.417000 1.00800 0 + 32786 TIP3 2840 TIP3 H2 HT 0.417000 1.00800 0 + 32787 TIP3 2841 TIP3 OH2 OT -0.834000 15.9994 0 + 32788 TIP3 2841 TIP3 H1 HT 0.417000 1.00800 0 + 32789 TIP3 2841 TIP3 H2 HT 0.417000 1.00800 0 + 32790 TIP3 2842 TIP3 OH2 OT -0.834000 15.9994 0 + 32791 TIP3 2842 TIP3 H1 HT 0.417000 1.00800 0 + 32792 TIP3 2842 TIP3 H2 HT 0.417000 1.00800 0 + 32793 TIP3 2843 TIP3 OH2 OT -0.834000 15.9994 0 + 32794 TIP3 2843 TIP3 H1 HT 0.417000 1.00800 0 + 32795 TIP3 2843 TIP3 H2 HT 0.417000 1.00800 0 + 32796 TIP3 2844 TIP3 OH2 OT -0.834000 15.9994 0 + 32797 TIP3 2844 TIP3 H1 HT 0.417000 1.00800 0 + 32798 TIP3 2844 TIP3 H2 HT 0.417000 1.00800 0 + 32799 TIP3 2845 TIP3 OH2 OT -0.834000 15.9994 0 + 32800 TIP3 2845 TIP3 H1 HT 0.417000 1.00800 0 + 32801 TIP3 2845 TIP3 H2 HT 0.417000 1.00800 0 + 32802 TIP3 2846 TIP3 OH2 OT -0.834000 15.9994 0 + 32803 TIP3 2846 TIP3 H1 HT 0.417000 1.00800 0 + 32804 TIP3 2846 TIP3 H2 HT 0.417000 1.00800 0 + 32805 TIP3 2847 TIP3 OH2 OT -0.834000 15.9994 0 + 32806 TIP3 2847 TIP3 H1 HT 0.417000 1.00800 0 + 32807 TIP3 2847 TIP3 H2 HT 0.417000 1.00800 0 + 32808 TIP3 2848 TIP3 OH2 OT -0.834000 15.9994 0 + 32809 TIP3 2848 TIP3 H1 HT 0.417000 1.00800 0 + 32810 TIP3 2848 TIP3 H2 HT 0.417000 1.00800 0 + 32811 TIP3 2849 TIP3 OH2 OT -0.834000 15.9994 0 + 32812 TIP3 2849 TIP3 H1 HT 0.417000 1.00800 0 + 32813 TIP3 2849 TIP3 H2 HT 0.417000 1.00800 0 + 32814 TIP3 2850 TIP3 OH2 OT -0.834000 15.9994 0 + 32815 TIP3 2850 TIP3 H1 HT 0.417000 1.00800 0 + 32816 TIP3 2850 TIP3 H2 HT 0.417000 1.00800 0 + 32817 TIP3 2851 TIP3 OH2 OT -0.834000 15.9994 0 + 32818 TIP3 2851 TIP3 H1 HT 0.417000 1.00800 0 + 32819 TIP3 2851 TIP3 H2 HT 0.417000 1.00800 0 + 32820 TIP3 2852 TIP3 OH2 OT -0.834000 15.9994 0 + 32821 TIP3 2852 TIP3 H1 HT 0.417000 1.00800 0 + 32822 TIP3 2852 TIP3 H2 HT 0.417000 1.00800 0 + 32823 TIP3 2853 TIP3 OH2 OT -0.834000 15.9994 0 + 32824 TIP3 2853 TIP3 H1 HT 0.417000 1.00800 0 + 32825 TIP3 2853 TIP3 H2 HT 0.417000 1.00800 0 + 32826 TIP3 2854 TIP3 OH2 OT -0.834000 15.9994 0 + 32827 TIP3 2854 TIP3 H1 HT 0.417000 1.00800 0 + 32828 TIP3 2854 TIP3 H2 HT 0.417000 1.00800 0 + 32829 TIP3 2855 TIP3 OH2 OT -0.834000 15.9994 0 + 32830 TIP3 2855 TIP3 H1 HT 0.417000 1.00800 0 + 32831 TIP3 2855 TIP3 H2 HT 0.417000 1.00800 0 + 32832 TIP3 2856 TIP3 OH2 OT -0.834000 15.9994 0 + 32833 TIP3 2856 TIP3 H1 HT 0.417000 1.00800 0 + 32834 TIP3 2856 TIP3 H2 HT 0.417000 1.00800 0 + 32835 TIP3 2857 TIP3 OH2 OT -0.834000 15.9994 0 + 32836 TIP3 2857 TIP3 H1 HT 0.417000 1.00800 0 + 32837 TIP3 2857 TIP3 H2 HT 0.417000 1.00800 0 + 32838 TIP3 2858 TIP3 OH2 OT -0.834000 15.9994 0 + 32839 TIP3 2858 TIP3 H1 HT 0.417000 1.00800 0 + 32840 TIP3 2858 TIP3 H2 HT 0.417000 1.00800 0 + 32841 TIP3 2859 TIP3 OH2 OT -0.834000 15.9994 0 + 32842 TIP3 2859 TIP3 H1 HT 0.417000 1.00800 0 + 32843 TIP3 2859 TIP3 H2 HT 0.417000 1.00800 0 + 32844 TIP3 2860 TIP3 OH2 OT -0.834000 15.9994 0 + 32845 TIP3 2860 TIP3 H1 HT 0.417000 1.00800 0 + 32846 TIP3 2860 TIP3 H2 HT 0.417000 1.00800 0 + 32847 TIP3 2861 TIP3 OH2 OT -0.834000 15.9994 0 + 32848 TIP3 2861 TIP3 H1 HT 0.417000 1.00800 0 + 32849 TIP3 2861 TIP3 H2 HT 0.417000 1.00800 0 + 32850 TIP3 2862 TIP3 OH2 OT -0.834000 15.9994 0 + 32851 TIP3 2862 TIP3 H1 HT 0.417000 1.00800 0 + 32852 TIP3 2862 TIP3 H2 HT 0.417000 1.00800 0 + 32853 TIP3 2863 TIP3 OH2 OT -0.834000 15.9994 0 + 32854 TIP3 2863 TIP3 H1 HT 0.417000 1.00800 0 + 32855 TIP3 2863 TIP3 H2 HT 0.417000 1.00800 0 + 32856 TIP3 2864 TIP3 OH2 OT -0.834000 15.9994 0 + 32857 TIP3 2864 TIP3 H1 HT 0.417000 1.00800 0 + 32858 TIP3 2864 TIP3 H2 HT 0.417000 1.00800 0 + 32859 TIP3 2865 TIP3 OH2 OT -0.834000 15.9994 0 + 32860 TIP3 2865 TIP3 H1 HT 0.417000 1.00800 0 + 32861 TIP3 2865 TIP3 H2 HT 0.417000 1.00800 0 + 32862 TIP3 2866 TIP3 OH2 OT -0.834000 15.9994 0 + 32863 TIP3 2866 TIP3 H1 HT 0.417000 1.00800 0 + 32864 TIP3 2866 TIP3 H2 HT 0.417000 1.00800 0 + 32865 TIP3 2867 TIP3 OH2 OT -0.834000 15.9994 0 + 32866 TIP3 2867 TIP3 H1 HT 0.417000 1.00800 0 + 32867 TIP3 2867 TIP3 H2 HT 0.417000 1.00800 0 + 32868 TIP3 2868 TIP3 OH2 OT -0.834000 15.9994 0 + 32869 TIP3 2868 TIP3 H1 HT 0.417000 1.00800 0 + 32870 TIP3 2868 TIP3 H2 HT 0.417000 1.00800 0 + 32871 TIP3 2869 TIP3 OH2 OT -0.834000 15.9994 0 + 32872 TIP3 2869 TIP3 H1 HT 0.417000 1.00800 0 + 32873 TIP3 2869 TIP3 H2 HT 0.417000 1.00800 0 + 32874 TIP3 2870 TIP3 OH2 OT -0.834000 15.9994 0 + 32875 TIP3 2870 TIP3 H1 HT 0.417000 1.00800 0 + 32876 TIP3 2870 TIP3 H2 HT 0.417000 1.00800 0 + 32877 TIP3 2871 TIP3 OH2 OT -0.834000 15.9994 0 + 32878 TIP3 2871 TIP3 H1 HT 0.417000 1.00800 0 + 32879 TIP3 2871 TIP3 H2 HT 0.417000 1.00800 0 + 32880 TIP3 2872 TIP3 OH2 OT -0.834000 15.9994 0 + 32881 TIP3 2872 TIP3 H1 HT 0.417000 1.00800 0 + 32882 TIP3 2872 TIP3 H2 HT 0.417000 1.00800 0 + 32883 TIP3 2873 TIP3 OH2 OT -0.834000 15.9994 0 + 32884 TIP3 2873 TIP3 H1 HT 0.417000 1.00800 0 + 32885 TIP3 2873 TIP3 H2 HT 0.417000 1.00800 0 + 32886 TIP3 2874 TIP3 OH2 OT -0.834000 15.9994 0 + 32887 TIP3 2874 TIP3 H1 HT 0.417000 1.00800 0 + 32888 TIP3 2874 TIP3 H2 HT 0.417000 1.00800 0 + 32889 TIP3 2875 TIP3 OH2 OT -0.834000 15.9994 0 + 32890 TIP3 2875 TIP3 H1 HT 0.417000 1.00800 0 + 32891 TIP3 2875 TIP3 H2 HT 0.417000 1.00800 0 + 32892 TIP3 2876 TIP3 OH2 OT -0.834000 15.9994 0 + 32893 TIP3 2876 TIP3 H1 HT 0.417000 1.00800 0 + 32894 TIP3 2876 TIP3 H2 HT 0.417000 1.00800 0 + 32895 TIP3 2877 TIP3 OH2 OT -0.834000 15.9994 0 + 32896 TIP3 2877 TIP3 H1 HT 0.417000 1.00800 0 + 32897 TIP3 2877 TIP3 H2 HT 0.417000 1.00800 0 + 32898 TIP3 2878 TIP3 OH2 OT -0.834000 15.9994 0 + 32899 TIP3 2878 TIP3 H1 HT 0.417000 1.00800 0 + 32900 TIP3 2878 TIP3 H2 HT 0.417000 1.00800 0 + 32901 TIP3 2879 TIP3 OH2 OT -0.834000 15.9994 0 + 32902 TIP3 2879 TIP3 H1 HT 0.417000 1.00800 0 + 32903 TIP3 2879 TIP3 H2 HT 0.417000 1.00800 0 + 32904 TIP3 2880 TIP3 OH2 OT -0.834000 15.9994 0 + 32905 TIP3 2880 TIP3 H1 HT 0.417000 1.00800 0 + 32906 TIP3 2880 TIP3 H2 HT 0.417000 1.00800 0 + 32907 TIP3 2881 TIP3 OH2 OT -0.834000 15.9994 0 + 32908 TIP3 2881 TIP3 H1 HT 0.417000 1.00800 0 + 32909 TIP3 2881 TIP3 H2 HT 0.417000 1.00800 0 + 32910 TIP3 2882 TIP3 OH2 OT -0.834000 15.9994 0 + 32911 TIP3 2882 TIP3 H1 HT 0.417000 1.00800 0 + 32912 TIP3 2882 TIP3 H2 HT 0.417000 1.00800 0 + 32913 TIP3 2883 TIP3 OH2 OT -0.834000 15.9994 0 + 32914 TIP3 2883 TIP3 H1 HT 0.417000 1.00800 0 + 32915 TIP3 2883 TIP3 H2 HT 0.417000 1.00800 0 + 32916 TIP3 2884 TIP3 OH2 OT -0.834000 15.9994 0 + 32917 TIP3 2884 TIP3 H1 HT 0.417000 1.00800 0 + 32918 TIP3 2884 TIP3 H2 HT 0.417000 1.00800 0 + 32919 TIP3 2885 TIP3 OH2 OT -0.834000 15.9994 0 + 32920 TIP3 2885 TIP3 H1 HT 0.417000 1.00800 0 + 32921 TIP3 2885 TIP3 H2 HT 0.417000 1.00800 0 + 32922 TIP3 2886 TIP3 OH2 OT -0.834000 15.9994 0 + 32923 TIP3 2886 TIP3 H1 HT 0.417000 1.00800 0 + 32924 TIP3 2886 TIP3 H2 HT 0.417000 1.00800 0 + 32925 TIP3 2887 TIP3 OH2 OT -0.834000 15.9994 0 + 32926 TIP3 2887 TIP3 H1 HT 0.417000 1.00800 0 + 32927 TIP3 2887 TIP3 H2 HT 0.417000 1.00800 0 + 32928 TIP3 2888 TIP3 OH2 OT -0.834000 15.9994 0 + 32929 TIP3 2888 TIP3 H1 HT 0.417000 1.00800 0 + 32930 TIP3 2888 TIP3 H2 HT 0.417000 1.00800 0 + 32931 TIP3 2889 TIP3 OH2 OT -0.834000 15.9994 0 + 32932 TIP3 2889 TIP3 H1 HT 0.417000 1.00800 0 + 32933 TIP3 2889 TIP3 H2 HT 0.417000 1.00800 0 + 32934 TIP3 2890 TIP3 OH2 OT -0.834000 15.9994 0 + 32935 TIP3 2890 TIP3 H1 HT 0.417000 1.00800 0 + 32936 TIP3 2890 TIP3 H2 HT 0.417000 1.00800 0 + 32937 TIP3 2891 TIP3 OH2 OT -0.834000 15.9994 0 + 32938 TIP3 2891 TIP3 H1 HT 0.417000 1.00800 0 + 32939 TIP3 2891 TIP3 H2 HT 0.417000 1.00800 0 + 32940 TIP3 2892 TIP3 OH2 OT -0.834000 15.9994 0 + 32941 TIP3 2892 TIP3 H1 HT 0.417000 1.00800 0 + 32942 TIP3 2892 TIP3 H2 HT 0.417000 1.00800 0 + 32943 TIP3 2893 TIP3 OH2 OT -0.834000 15.9994 0 + 32944 TIP3 2893 TIP3 H1 HT 0.417000 1.00800 0 + 32945 TIP3 2893 TIP3 H2 HT 0.417000 1.00800 0 + 32946 TIP3 2894 TIP3 OH2 OT -0.834000 15.9994 0 + 32947 TIP3 2894 TIP3 H1 HT 0.417000 1.00800 0 + 32948 TIP3 2894 TIP3 H2 HT 0.417000 1.00800 0 + 32949 TIP3 2895 TIP3 OH2 OT -0.834000 15.9994 0 + 32950 TIP3 2895 TIP3 H1 HT 0.417000 1.00800 0 + 32951 TIP3 2895 TIP3 H2 HT 0.417000 1.00800 0 + 32952 TIP3 2896 TIP3 OH2 OT -0.834000 15.9994 0 + 32953 TIP3 2896 TIP3 H1 HT 0.417000 1.00800 0 + 32954 TIP3 2896 TIP3 H2 HT 0.417000 1.00800 0 + 32955 TIP3 2897 TIP3 OH2 OT -0.834000 15.9994 0 + 32956 TIP3 2897 TIP3 H1 HT 0.417000 1.00800 0 + 32957 TIP3 2897 TIP3 H2 HT 0.417000 1.00800 0 + 32958 TIP3 2898 TIP3 OH2 OT -0.834000 15.9994 0 + 32959 TIP3 2898 TIP3 H1 HT 0.417000 1.00800 0 + 32960 TIP3 2898 TIP3 H2 HT 0.417000 1.00800 0 + 32961 TIP3 2899 TIP3 OH2 OT -0.834000 15.9994 0 + 32962 TIP3 2899 TIP3 H1 HT 0.417000 1.00800 0 + 32963 TIP3 2899 TIP3 H2 HT 0.417000 1.00800 0 + 32964 TIP3 2900 TIP3 OH2 OT -0.834000 15.9994 0 + 32965 TIP3 2900 TIP3 H1 HT 0.417000 1.00800 0 + 32966 TIP3 2900 TIP3 H2 HT 0.417000 1.00800 0 + 32967 TIP3 2901 TIP3 OH2 OT -0.834000 15.9994 0 + 32968 TIP3 2901 TIP3 H1 HT 0.417000 1.00800 0 + 32969 TIP3 2901 TIP3 H2 HT 0.417000 1.00800 0 + 32970 TIP3 2902 TIP3 OH2 OT -0.834000 15.9994 0 + 32971 TIP3 2902 TIP3 H1 HT 0.417000 1.00800 0 + 32972 TIP3 2902 TIP3 H2 HT 0.417000 1.00800 0 + 32973 TIP3 2903 TIP3 OH2 OT -0.834000 15.9994 0 + 32974 TIP3 2903 TIP3 H1 HT 0.417000 1.00800 0 + 32975 TIP3 2903 TIP3 H2 HT 0.417000 1.00800 0 + 32976 TIP3 2904 TIP3 OH2 OT -0.834000 15.9994 0 + 32977 TIP3 2904 TIP3 H1 HT 0.417000 1.00800 0 + 32978 TIP3 2904 TIP3 H2 HT 0.417000 1.00800 0 + 32979 TIP3 2905 TIP3 OH2 OT -0.834000 15.9994 0 + 32980 TIP3 2905 TIP3 H1 HT 0.417000 1.00800 0 + 32981 TIP3 2905 TIP3 H2 HT 0.417000 1.00800 0 + 32982 TIP3 2906 TIP3 OH2 OT -0.834000 15.9994 0 + 32983 TIP3 2906 TIP3 H1 HT 0.417000 1.00800 0 + 32984 TIP3 2906 TIP3 H2 HT 0.417000 1.00800 0 + 32985 TIP3 2907 TIP3 OH2 OT -0.834000 15.9994 0 + 32986 TIP3 2907 TIP3 H1 HT 0.417000 1.00800 0 + 32987 TIP3 2907 TIP3 H2 HT 0.417000 1.00800 0 + 32988 TIP3 2908 TIP3 OH2 OT -0.834000 15.9994 0 + 32989 TIP3 2908 TIP3 H1 HT 0.417000 1.00800 0 + 32990 TIP3 2908 TIP3 H2 HT 0.417000 1.00800 0 + 32991 TIP3 2909 TIP3 OH2 OT -0.834000 15.9994 0 + 32992 TIP3 2909 TIP3 H1 HT 0.417000 1.00800 0 + 32993 TIP3 2909 TIP3 H2 HT 0.417000 1.00800 0 + 32994 TIP3 2910 TIP3 OH2 OT -0.834000 15.9994 0 + 32995 TIP3 2910 TIP3 H1 HT 0.417000 1.00800 0 + 32996 TIP3 2910 TIP3 H2 HT 0.417000 1.00800 0 + 32997 TIP3 2911 TIP3 OH2 OT -0.834000 15.9994 0 + 32998 TIP3 2911 TIP3 H1 HT 0.417000 1.00800 0 + 32999 TIP3 2911 TIP3 H2 HT 0.417000 1.00800 0 + 33000 TIP3 2912 TIP3 OH2 OT -0.834000 15.9994 0 + 33001 TIP3 2912 TIP3 H1 HT 0.417000 1.00800 0 + 33002 TIP3 2912 TIP3 H2 HT 0.417000 1.00800 0 + 33003 TIP3 2913 TIP3 OH2 OT -0.834000 15.9994 0 + 33004 TIP3 2913 TIP3 H1 HT 0.417000 1.00800 0 + 33005 TIP3 2913 TIP3 H2 HT 0.417000 1.00800 0 + 33006 TIP3 2914 TIP3 OH2 OT -0.834000 15.9994 0 + 33007 TIP3 2914 TIP3 H1 HT 0.417000 1.00800 0 + 33008 TIP3 2914 TIP3 H2 HT 0.417000 1.00800 0 + 33009 TIP3 2915 TIP3 OH2 OT -0.834000 15.9994 0 + 33010 TIP3 2915 TIP3 H1 HT 0.417000 1.00800 0 + 33011 TIP3 2915 TIP3 H2 HT 0.417000 1.00800 0 + 33012 TIP3 2916 TIP3 OH2 OT -0.834000 15.9994 0 + 33013 TIP3 2916 TIP3 H1 HT 0.417000 1.00800 0 + 33014 TIP3 2916 TIP3 H2 HT 0.417000 1.00800 0 + 33015 TIP3 2917 TIP3 OH2 OT -0.834000 15.9994 0 + 33016 TIP3 2917 TIP3 H1 HT 0.417000 1.00800 0 + 33017 TIP3 2917 TIP3 H2 HT 0.417000 1.00800 0 + 33018 TIP3 2918 TIP3 OH2 OT -0.834000 15.9994 0 + 33019 TIP3 2918 TIP3 H1 HT 0.417000 1.00800 0 + 33020 TIP3 2918 TIP3 H2 HT 0.417000 1.00800 0 + 33021 TIP3 2919 TIP3 OH2 OT -0.834000 15.9994 0 + 33022 TIP3 2919 TIP3 H1 HT 0.417000 1.00800 0 + 33023 TIP3 2919 TIP3 H2 HT 0.417000 1.00800 0 + 33024 TIP3 2920 TIP3 OH2 OT -0.834000 15.9994 0 + 33025 TIP3 2920 TIP3 H1 HT 0.417000 1.00800 0 + 33026 TIP3 2920 TIP3 H2 HT 0.417000 1.00800 0 + 33027 TIP3 2921 TIP3 OH2 OT -0.834000 15.9994 0 + 33028 TIP3 2921 TIP3 H1 HT 0.417000 1.00800 0 + 33029 TIP3 2921 TIP3 H2 HT 0.417000 1.00800 0 + 33030 TIP3 2922 TIP3 OH2 OT -0.834000 15.9994 0 + 33031 TIP3 2922 TIP3 H1 HT 0.417000 1.00800 0 + 33032 TIP3 2922 TIP3 H2 HT 0.417000 1.00800 0 + 33033 TIP3 2923 TIP3 OH2 OT -0.834000 15.9994 0 + 33034 TIP3 2923 TIP3 H1 HT 0.417000 1.00800 0 + 33035 TIP3 2923 TIP3 H2 HT 0.417000 1.00800 0 + 33036 TIP3 2924 TIP3 OH2 OT -0.834000 15.9994 0 + 33037 TIP3 2924 TIP3 H1 HT 0.417000 1.00800 0 + 33038 TIP3 2924 TIP3 H2 HT 0.417000 1.00800 0 + 33039 TIP3 2925 TIP3 OH2 OT -0.834000 15.9994 0 + 33040 TIP3 2925 TIP3 H1 HT 0.417000 1.00800 0 + 33041 TIP3 2925 TIP3 H2 HT 0.417000 1.00800 0 + 33042 TIP3 2926 TIP3 OH2 OT -0.834000 15.9994 0 + 33043 TIP3 2926 TIP3 H1 HT 0.417000 1.00800 0 + 33044 TIP3 2926 TIP3 H2 HT 0.417000 1.00800 0 + 33045 TIP3 2927 TIP3 OH2 OT -0.834000 15.9994 0 + 33046 TIP3 2927 TIP3 H1 HT 0.417000 1.00800 0 + 33047 TIP3 2927 TIP3 H2 HT 0.417000 1.00800 0 + 33048 TIP3 2928 TIP3 OH2 OT -0.834000 15.9994 0 + 33049 TIP3 2928 TIP3 H1 HT 0.417000 1.00800 0 + 33050 TIP3 2928 TIP3 H2 HT 0.417000 1.00800 0 + 33051 TIP3 2929 TIP3 OH2 OT -0.834000 15.9994 0 + 33052 TIP3 2929 TIP3 H1 HT 0.417000 1.00800 0 + 33053 TIP3 2929 TIP3 H2 HT 0.417000 1.00800 0 + 33054 TIP3 2930 TIP3 OH2 OT -0.834000 15.9994 0 + 33055 TIP3 2930 TIP3 H1 HT 0.417000 1.00800 0 + 33056 TIP3 2930 TIP3 H2 HT 0.417000 1.00800 0 + 33057 TIP3 2931 TIP3 OH2 OT -0.834000 15.9994 0 + 33058 TIP3 2931 TIP3 H1 HT 0.417000 1.00800 0 + 33059 TIP3 2931 TIP3 H2 HT 0.417000 1.00800 0 + 33060 TIP3 2932 TIP3 OH2 OT -0.834000 15.9994 0 + 33061 TIP3 2932 TIP3 H1 HT 0.417000 1.00800 0 + 33062 TIP3 2932 TIP3 H2 HT 0.417000 1.00800 0 + 33063 TIP3 2933 TIP3 OH2 OT -0.834000 15.9994 0 + 33064 TIP3 2933 TIP3 H1 HT 0.417000 1.00800 0 + 33065 TIP3 2933 TIP3 H2 HT 0.417000 1.00800 0 + 33066 TIP3 2934 TIP3 OH2 OT -0.834000 15.9994 0 + 33067 TIP3 2934 TIP3 H1 HT 0.417000 1.00800 0 + 33068 TIP3 2934 TIP3 H2 HT 0.417000 1.00800 0 + 33069 TIP3 2935 TIP3 OH2 OT -0.834000 15.9994 0 + 33070 TIP3 2935 TIP3 H1 HT 0.417000 1.00800 0 + 33071 TIP3 2935 TIP3 H2 HT 0.417000 1.00800 0 + 33072 TIP3 2936 TIP3 OH2 OT -0.834000 15.9994 0 + 33073 TIP3 2936 TIP3 H1 HT 0.417000 1.00800 0 + 33074 TIP3 2936 TIP3 H2 HT 0.417000 1.00800 0 + 33075 TIP3 2937 TIP3 OH2 OT -0.834000 15.9994 0 + 33076 TIP3 2937 TIP3 H1 HT 0.417000 1.00800 0 + 33077 TIP3 2937 TIP3 H2 HT 0.417000 1.00800 0 + 33078 TIP3 2938 TIP3 OH2 OT -0.834000 15.9994 0 + 33079 TIP3 2938 TIP3 H1 HT 0.417000 1.00800 0 + 33080 TIP3 2938 TIP3 H2 HT 0.417000 1.00800 0 + 33081 TIP3 2939 TIP3 OH2 OT -0.834000 15.9994 0 + 33082 TIP3 2939 TIP3 H1 HT 0.417000 1.00800 0 + 33083 TIP3 2939 TIP3 H2 HT 0.417000 1.00800 0 + 33084 TIP3 2940 TIP3 OH2 OT -0.834000 15.9994 0 + 33085 TIP3 2940 TIP3 H1 HT 0.417000 1.00800 0 + 33086 TIP3 2940 TIP3 H2 HT 0.417000 1.00800 0 + 33087 TIP3 2941 TIP3 OH2 OT -0.834000 15.9994 0 + 33088 TIP3 2941 TIP3 H1 HT 0.417000 1.00800 0 + 33089 TIP3 2941 TIP3 H2 HT 0.417000 1.00800 0 + 33090 TIP3 2942 TIP3 OH2 OT -0.834000 15.9994 0 + 33091 TIP3 2942 TIP3 H1 HT 0.417000 1.00800 0 + 33092 TIP3 2942 TIP3 H2 HT 0.417000 1.00800 0 + 33093 TIP3 2943 TIP3 OH2 OT -0.834000 15.9994 0 + 33094 TIP3 2943 TIP3 H1 HT 0.417000 1.00800 0 + 33095 TIP3 2943 TIP3 H2 HT 0.417000 1.00800 0 + 33096 TIP3 2944 TIP3 OH2 OT -0.834000 15.9994 0 + 33097 TIP3 2944 TIP3 H1 HT 0.417000 1.00800 0 + 33098 TIP3 2944 TIP3 H2 HT 0.417000 1.00800 0 + 33099 TIP3 2945 TIP3 OH2 OT -0.834000 15.9994 0 + 33100 TIP3 2945 TIP3 H1 HT 0.417000 1.00800 0 + 33101 TIP3 2945 TIP3 H2 HT 0.417000 1.00800 0 + 33102 TIP3 2946 TIP3 OH2 OT -0.834000 15.9994 0 + 33103 TIP3 2946 TIP3 H1 HT 0.417000 1.00800 0 + 33104 TIP3 2946 TIP3 H2 HT 0.417000 1.00800 0 + 33105 TIP3 2947 TIP3 OH2 OT -0.834000 15.9994 0 + 33106 TIP3 2947 TIP3 H1 HT 0.417000 1.00800 0 + 33107 TIP3 2947 TIP3 H2 HT 0.417000 1.00800 0 + 33108 TIP3 2948 TIP3 OH2 OT -0.834000 15.9994 0 + 33109 TIP3 2948 TIP3 H1 HT 0.417000 1.00800 0 + 33110 TIP3 2948 TIP3 H2 HT 0.417000 1.00800 0 + 33111 TIP3 2949 TIP3 OH2 OT -0.834000 15.9994 0 + 33112 TIP3 2949 TIP3 H1 HT 0.417000 1.00800 0 + 33113 TIP3 2949 TIP3 H2 HT 0.417000 1.00800 0 + 33114 TIP3 2950 TIP3 OH2 OT -0.834000 15.9994 0 + 33115 TIP3 2950 TIP3 H1 HT 0.417000 1.00800 0 + 33116 TIP3 2950 TIP3 H2 HT 0.417000 1.00800 0 + 33117 TIP3 2951 TIP3 OH2 OT -0.834000 15.9994 0 + 33118 TIP3 2951 TIP3 H1 HT 0.417000 1.00800 0 + 33119 TIP3 2951 TIP3 H2 HT 0.417000 1.00800 0 + 33120 TIP3 2952 TIP3 OH2 OT -0.834000 15.9994 0 + 33121 TIP3 2952 TIP3 H1 HT 0.417000 1.00800 0 + 33122 TIP3 2952 TIP3 H2 HT 0.417000 1.00800 0 + 33123 TIP3 2953 TIP3 OH2 OT -0.834000 15.9994 0 + 33124 TIP3 2953 TIP3 H1 HT 0.417000 1.00800 0 + 33125 TIP3 2953 TIP3 H2 HT 0.417000 1.00800 0 + 33126 TIP3 2954 TIP3 OH2 OT -0.834000 15.9994 0 + 33127 TIP3 2954 TIP3 H1 HT 0.417000 1.00800 0 + 33128 TIP3 2954 TIP3 H2 HT 0.417000 1.00800 0 + 33129 TIP3 2955 TIP3 OH2 OT -0.834000 15.9994 0 + 33130 TIP3 2955 TIP3 H1 HT 0.417000 1.00800 0 + 33131 TIP3 2955 TIP3 H2 HT 0.417000 1.00800 0 + 33132 TIP3 2956 TIP3 OH2 OT -0.834000 15.9994 0 + 33133 TIP3 2956 TIP3 H1 HT 0.417000 1.00800 0 + 33134 TIP3 2956 TIP3 H2 HT 0.417000 1.00800 0 + 33135 TIP3 2957 TIP3 OH2 OT -0.834000 15.9994 0 + 33136 TIP3 2957 TIP3 H1 HT 0.417000 1.00800 0 + 33137 TIP3 2957 TIP3 H2 HT 0.417000 1.00800 0 + 33138 TIP3 2958 TIP3 OH2 OT -0.834000 15.9994 0 + 33139 TIP3 2958 TIP3 H1 HT 0.417000 1.00800 0 + 33140 TIP3 2958 TIP3 H2 HT 0.417000 1.00800 0 + 33141 TIP3 2959 TIP3 OH2 OT -0.834000 15.9994 0 + 33142 TIP3 2959 TIP3 H1 HT 0.417000 1.00800 0 + 33143 TIP3 2959 TIP3 H2 HT 0.417000 1.00800 0 + 33144 TIP3 2960 TIP3 OH2 OT -0.834000 15.9994 0 + 33145 TIP3 2960 TIP3 H1 HT 0.417000 1.00800 0 + 33146 TIP3 2960 TIP3 H2 HT 0.417000 1.00800 0 + 33147 TIP3 2961 TIP3 OH2 OT -0.834000 15.9994 0 + 33148 TIP3 2961 TIP3 H1 HT 0.417000 1.00800 0 + 33149 TIP3 2961 TIP3 H2 HT 0.417000 1.00800 0 + 33150 TIP3 2962 TIP3 OH2 OT -0.834000 15.9994 0 + 33151 TIP3 2962 TIP3 H1 HT 0.417000 1.00800 0 + 33152 TIP3 2962 TIP3 H2 HT 0.417000 1.00800 0 + 33153 TIP3 2963 TIP3 OH2 OT -0.834000 15.9994 0 + 33154 TIP3 2963 TIP3 H1 HT 0.417000 1.00800 0 + 33155 TIP3 2963 TIP3 H2 HT 0.417000 1.00800 0 + 33156 TIP3 2964 TIP3 OH2 OT -0.834000 15.9994 0 + 33157 TIP3 2964 TIP3 H1 HT 0.417000 1.00800 0 + 33158 TIP3 2964 TIP3 H2 HT 0.417000 1.00800 0 + 33159 TIP3 2965 TIP3 OH2 OT -0.834000 15.9994 0 + 33160 TIP3 2965 TIP3 H1 HT 0.417000 1.00800 0 + 33161 TIP3 2965 TIP3 H2 HT 0.417000 1.00800 0 + 33162 TIP3 2966 TIP3 OH2 OT -0.834000 15.9994 0 + 33163 TIP3 2966 TIP3 H1 HT 0.417000 1.00800 0 + 33164 TIP3 2966 TIP3 H2 HT 0.417000 1.00800 0 + 33165 TIP3 2967 TIP3 OH2 OT -0.834000 15.9994 0 + 33166 TIP3 2967 TIP3 H1 HT 0.417000 1.00800 0 + 33167 TIP3 2967 TIP3 H2 HT 0.417000 1.00800 0 + 33168 TIP3 2968 TIP3 OH2 OT -0.834000 15.9994 0 + 33169 TIP3 2968 TIP3 H1 HT 0.417000 1.00800 0 + 33170 TIP3 2968 TIP3 H2 HT 0.417000 1.00800 0 + 33171 TIP3 2969 TIP3 OH2 OT -0.834000 15.9994 0 + 33172 TIP3 2969 TIP3 H1 HT 0.417000 1.00800 0 + 33173 TIP3 2969 TIP3 H2 HT 0.417000 1.00800 0 + 33174 TIP3 2970 TIP3 OH2 OT -0.834000 15.9994 0 + 33175 TIP3 2970 TIP3 H1 HT 0.417000 1.00800 0 + 33176 TIP3 2970 TIP3 H2 HT 0.417000 1.00800 0 + 33177 TIP3 2971 TIP3 OH2 OT -0.834000 15.9994 0 + 33178 TIP3 2971 TIP3 H1 HT 0.417000 1.00800 0 + 33179 TIP3 2971 TIP3 H2 HT 0.417000 1.00800 0 + 33180 TIP3 2972 TIP3 OH2 OT -0.834000 15.9994 0 + 33181 TIP3 2972 TIP3 H1 HT 0.417000 1.00800 0 + 33182 TIP3 2972 TIP3 H2 HT 0.417000 1.00800 0 + 33183 TIP3 2973 TIP3 OH2 OT -0.834000 15.9994 0 + 33184 TIP3 2973 TIP3 H1 HT 0.417000 1.00800 0 + 33185 TIP3 2973 TIP3 H2 HT 0.417000 1.00800 0 + 33186 TIP3 2974 TIP3 OH2 OT -0.834000 15.9994 0 + 33187 TIP3 2974 TIP3 H1 HT 0.417000 1.00800 0 + 33188 TIP3 2974 TIP3 H2 HT 0.417000 1.00800 0 + 33189 TIP3 2975 TIP3 OH2 OT -0.834000 15.9994 0 + 33190 TIP3 2975 TIP3 H1 HT 0.417000 1.00800 0 + 33191 TIP3 2975 TIP3 H2 HT 0.417000 1.00800 0 + 33192 TIP3 2976 TIP3 OH2 OT -0.834000 15.9994 0 + 33193 TIP3 2976 TIP3 H1 HT 0.417000 1.00800 0 + 33194 TIP3 2976 TIP3 H2 HT 0.417000 1.00800 0 + 33195 TIP3 2977 TIP3 OH2 OT -0.834000 15.9994 0 + 33196 TIP3 2977 TIP3 H1 HT 0.417000 1.00800 0 + 33197 TIP3 2977 TIP3 H2 HT 0.417000 1.00800 0 + 33198 TIP3 2978 TIP3 OH2 OT -0.834000 15.9994 0 + 33199 TIP3 2978 TIP3 H1 HT 0.417000 1.00800 0 + 33200 TIP3 2978 TIP3 H2 HT 0.417000 1.00800 0 + 33201 TIP3 2979 TIP3 OH2 OT -0.834000 15.9994 0 + 33202 TIP3 2979 TIP3 H1 HT 0.417000 1.00800 0 + 33203 TIP3 2979 TIP3 H2 HT 0.417000 1.00800 0 + 33204 TIP3 2980 TIP3 OH2 OT -0.834000 15.9994 0 + 33205 TIP3 2980 TIP3 H1 HT 0.417000 1.00800 0 + 33206 TIP3 2980 TIP3 H2 HT 0.417000 1.00800 0 + 33207 TIP3 2981 TIP3 OH2 OT -0.834000 15.9994 0 + 33208 TIP3 2981 TIP3 H1 HT 0.417000 1.00800 0 + 33209 TIP3 2981 TIP3 H2 HT 0.417000 1.00800 0 + 33210 TIP3 2982 TIP3 OH2 OT -0.834000 15.9994 0 + 33211 TIP3 2982 TIP3 H1 HT 0.417000 1.00800 0 + 33212 TIP3 2982 TIP3 H2 HT 0.417000 1.00800 0 + 33213 TIP3 2983 TIP3 OH2 OT -0.834000 15.9994 0 + 33214 TIP3 2983 TIP3 H1 HT 0.417000 1.00800 0 + 33215 TIP3 2983 TIP3 H2 HT 0.417000 1.00800 0 + 33216 TIP3 2984 TIP3 OH2 OT -0.834000 15.9994 0 + 33217 TIP3 2984 TIP3 H1 HT 0.417000 1.00800 0 + 33218 TIP3 2984 TIP3 H2 HT 0.417000 1.00800 0 + 33219 TIP3 2985 TIP3 OH2 OT -0.834000 15.9994 0 + 33220 TIP3 2985 TIP3 H1 HT 0.417000 1.00800 0 + 33221 TIP3 2985 TIP3 H2 HT 0.417000 1.00800 0 + 33222 TIP3 2986 TIP3 OH2 OT -0.834000 15.9994 0 + 33223 TIP3 2986 TIP3 H1 HT 0.417000 1.00800 0 + 33224 TIP3 2986 TIP3 H2 HT 0.417000 1.00800 0 + 33225 TIP3 2987 TIP3 OH2 OT -0.834000 15.9994 0 + 33226 TIP3 2987 TIP3 H1 HT 0.417000 1.00800 0 + 33227 TIP3 2987 TIP3 H2 HT 0.417000 1.00800 0 + 33228 TIP3 2988 TIP3 OH2 OT -0.834000 15.9994 0 + 33229 TIP3 2988 TIP3 H1 HT 0.417000 1.00800 0 + 33230 TIP3 2988 TIP3 H2 HT 0.417000 1.00800 0 + 33231 TIP3 2989 TIP3 OH2 OT -0.834000 15.9994 0 + 33232 TIP3 2989 TIP3 H1 HT 0.417000 1.00800 0 + 33233 TIP3 2989 TIP3 H2 HT 0.417000 1.00800 0 + 33234 TIP3 2990 TIP3 OH2 OT -0.834000 15.9994 0 + 33235 TIP3 2990 TIP3 H1 HT 0.417000 1.00800 0 + 33236 TIP3 2990 TIP3 H2 HT 0.417000 1.00800 0 + 33237 TIP3 2991 TIP3 OH2 OT -0.834000 15.9994 0 + 33238 TIP3 2991 TIP3 H1 HT 0.417000 1.00800 0 + 33239 TIP3 2991 TIP3 H2 HT 0.417000 1.00800 0 + 33240 TIP3 2992 TIP3 OH2 OT -0.834000 15.9994 0 + 33241 TIP3 2992 TIP3 H1 HT 0.417000 1.00800 0 + 33242 TIP3 2992 TIP3 H2 HT 0.417000 1.00800 0 + 33243 TIP3 2993 TIP3 OH2 OT -0.834000 15.9994 0 + 33244 TIP3 2993 TIP3 H1 HT 0.417000 1.00800 0 + 33245 TIP3 2993 TIP3 H2 HT 0.417000 1.00800 0 + 33246 TIP3 2994 TIP3 OH2 OT -0.834000 15.9994 0 + 33247 TIP3 2994 TIP3 H1 HT 0.417000 1.00800 0 + 33248 TIP3 2994 TIP3 H2 HT 0.417000 1.00800 0 + 33249 TIP3 2995 TIP3 OH2 OT -0.834000 15.9994 0 + 33250 TIP3 2995 TIP3 H1 HT 0.417000 1.00800 0 + 33251 TIP3 2995 TIP3 H2 HT 0.417000 1.00800 0 + 33252 TIP3 2996 TIP3 OH2 OT -0.834000 15.9994 0 + 33253 TIP3 2996 TIP3 H1 HT 0.417000 1.00800 0 + 33254 TIP3 2996 TIP3 H2 HT 0.417000 1.00800 0 + 33255 TIP3 2997 TIP3 OH2 OT -0.834000 15.9994 0 + 33256 TIP3 2997 TIP3 H1 HT 0.417000 1.00800 0 + 33257 TIP3 2997 TIP3 H2 HT 0.417000 1.00800 0 + 33258 TIP3 2998 TIP3 OH2 OT -0.834000 15.9994 0 + 33259 TIP3 2998 TIP3 H1 HT 0.417000 1.00800 0 + 33260 TIP3 2998 TIP3 H2 HT 0.417000 1.00800 0 + 33261 TIP3 2999 TIP3 OH2 OT -0.834000 15.9994 0 + 33262 TIP3 2999 TIP3 H1 HT 0.417000 1.00800 0 + 33263 TIP3 2999 TIP3 H2 HT 0.417000 1.00800 0 + 33264 TIP3 3000 TIP3 OH2 OT -0.834000 15.9994 0 + 33265 TIP3 3000 TIP3 H1 HT 0.417000 1.00800 0 + 33266 TIP3 3000 TIP3 H2 HT 0.417000 1.00800 0 + 33267 TIP3 3001 TIP3 OH2 OT -0.834000 15.9994 0 + 33268 TIP3 3001 TIP3 H1 HT 0.417000 1.00800 0 + 33269 TIP3 3001 TIP3 H2 HT 0.417000 1.00800 0 + 33270 TIP3 3002 TIP3 OH2 OT -0.834000 15.9994 0 + 33271 TIP3 3002 TIP3 H1 HT 0.417000 1.00800 0 + 33272 TIP3 3002 TIP3 H2 HT 0.417000 1.00800 0 + 33273 TIP3 3003 TIP3 OH2 OT -0.834000 15.9994 0 + 33274 TIP3 3003 TIP3 H1 HT 0.417000 1.00800 0 + 33275 TIP3 3003 TIP3 H2 HT 0.417000 1.00800 0 + 33276 TIP3 3004 TIP3 OH2 OT -0.834000 15.9994 0 + 33277 TIP3 3004 TIP3 H1 HT 0.417000 1.00800 0 + 33278 TIP3 3004 TIP3 H2 HT 0.417000 1.00800 0 + 33279 TIP3 3005 TIP3 OH2 OT -0.834000 15.9994 0 + 33280 TIP3 3005 TIP3 H1 HT 0.417000 1.00800 0 + 33281 TIP3 3005 TIP3 H2 HT 0.417000 1.00800 0 + 33282 TIP3 3006 TIP3 OH2 OT -0.834000 15.9994 0 + 33283 TIP3 3006 TIP3 H1 HT 0.417000 1.00800 0 + 33284 TIP3 3006 TIP3 H2 HT 0.417000 1.00800 0 + 33285 TIP3 3007 TIP3 OH2 OT -0.834000 15.9994 0 + 33286 TIP3 3007 TIP3 H1 HT 0.417000 1.00800 0 + 33287 TIP3 3007 TIP3 H2 HT 0.417000 1.00800 0 + 33288 TIP3 3008 TIP3 OH2 OT -0.834000 15.9994 0 + 33289 TIP3 3008 TIP3 H1 HT 0.417000 1.00800 0 + 33290 TIP3 3008 TIP3 H2 HT 0.417000 1.00800 0 + 33291 TIP3 3009 TIP3 OH2 OT -0.834000 15.9994 0 + 33292 TIP3 3009 TIP3 H1 HT 0.417000 1.00800 0 + 33293 TIP3 3009 TIP3 H2 HT 0.417000 1.00800 0 + 33294 TIP3 3010 TIP3 OH2 OT -0.834000 15.9994 0 + 33295 TIP3 3010 TIP3 H1 HT 0.417000 1.00800 0 + 33296 TIP3 3010 TIP3 H2 HT 0.417000 1.00800 0 + 33297 TIP3 3011 TIP3 OH2 OT -0.834000 15.9994 0 + 33298 TIP3 3011 TIP3 H1 HT 0.417000 1.00800 0 + 33299 TIP3 3011 TIP3 H2 HT 0.417000 1.00800 0 + 33300 TIP3 3012 TIP3 OH2 OT -0.834000 15.9994 0 + 33301 TIP3 3012 TIP3 H1 HT 0.417000 1.00800 0 + 33302 TIP3 3012 TIP3 H2 HT 0.417000 1.00800 0 + 33303 TIP3 3013 TIP3 OH2 OT -0.834000 15.9994 0 + 33304 TIP3 3013 TIP3 H1 HT 0.417000 1.00800 0 + 33305 TIP3 3013 TIP3 H2 HT 0.417000 1.00800 0 + 33306 TIP3 3014 TIP3 OH2 OT -0.834000 15.9994 0 + 33307 TIP3 3014 TIP3 H1 HT 0.417000 1.00800 0 + 33308 TIP3 3014 TIP3 H2 HT 0.417000 1.00800 0 + 33309 TIP3 3015 TIP3 OH2 OT -0.834000 15.9994 0 + 33310 TIP3 3015 TIP3 H1 HT 0.417000 1.00800 0 + 33311 TIP3 3015 TIP3 H2 HT 0.417000 1.00800 0 + 33312 TIP3 3016 TIP3 OH2 OT -0.834000 15.9994 0 + 33313 TIP3 3016 TIP3 H1 HT 0.417000 1.00800 0 + 33314 TIP3 3016 TIP3 H2 HT 0.417000 1.00800 0 + 33315 TIP3 3017 TIP3 OH2 OT -0.834000 15.9994 0 + 33316 TIP3 3017 TIP3 H1 HT 0.417000 1.00800 0 + 33317 TIP3 3017 TIP3 H2 HT 0.417000 1.00800 0 + 33318 TIP3 3018 TIP3 OH2 OT -0.834000 15.9994 0 + 33319 TIP3 3018 TIP3 H1 HT 0.417000 1.00800 0 + 33320 TIP3 3018 TIP3 H2 HT 0.417000 1.00800 0 + 33321 TIP3 3019 TIP3 OH2 OT -0.834000 15.9994 0 + 33322 TIP3 3019 TIP3 H1 HT 0.417000 1.00800 0 + 33323 TIP3 3019 TIP3 H2 HT 0.417000 1.00800 0 + 33324 TIP3 3020 TIP3 OH2 OT -0.834000 15.9994 0 + 33325 TIP3 3020 TIP3 H1 HT 0.417000 1.00800 0 + 33326 TIP3 3020 TIP3 H2 HT 0.417000 1.00800 0 + 33327 TIP3 3021 TIP3 OH2 OT -0.834000 15.9994 0 + 33328 TIP3 3021 TIP3 H1 HT 0.417000 1.00800 0 + 33329 TIP3 3021 TIP3 H2 HT 0.417000 1.00800 0 + 33330 TIP3 3022 TIP3 OH2 OT -0.834000 15.9994 0 + 33331 TIP3 3022 TIP3 H1 HT 0.417000 1.00800 0 + 33332 TIP3 3022 TIP3 H2 HT 0.417000 1.00800 0 + 33333 TIP3 3023 TIP3 OH2 OT -0.834000 15.9994 0 + 33334 TIP3 3023 TIP3 H1 HT 0.417000 1.00800 0 + 33335 TIP3 3023 TIP3 H2 HT 0.417000 1.00800 0 + 33336 TIP3 3024 TIP3 OH2 OT -0.834000 15.9994 0 + 33337 TIP3 3024 TIP3 H1 HT 0.417000 1.00800 0 + 33338 TIP3 3024 TIP3 H2 HT 0.417000 1.00800 0 + 33339 TIP3 3025 TIP3 OH2 OT -0.834000 15.9994 0 + 33340 TIP3 3025 TIP3 H1 HT 0.417000 1.00800 0 + 33341 TIP3 3025 TIP3 H2 HT 0.417000 1.00800 0 + 33342 TIP3 3026 TIP3 OH2 OT -0.834000 15.9994 0 + 33343 TIP3 3026 TIP3 H1 HT 0.417000 1.00800 0 + 33344 TIP3 3026 TIP3 H2 HT 0.417000 1.00800 0 + 33345 TIP3 3027 TIP3 OH2 OT -0.834000 15.9994 0 + 33346 TIP3 3027 TIP3 H1 HT 0.417000 1.00800 0 + 33347 TIP3 3027 TIP3 H2 HT 0.417000 1.00800 0 + 33348 TIP3 3028 TIP3 OH2 OT -0.834000 15.9994 0 + 33349 TIP3 3028 TIP3 H1 HT 0.417000 1.00800 0 + 33350 TIP3 3028 TIP3 H2 HT 0.417000 1.00800 0 + 33351 TIP3 3029 TIP3 OH2 OT -0.834000 15.9994 0 + 33352 TIP3 3029 TIP3 H1 HT 0.417000 1.00800 0 + 33353 TIP3 3029 TIP3 H2 HT 0.417000 1.00800 0 + 33354 TIP3 3030 TIP3 OH2 OT -0.834000 15.9994 0 + 33355 TIP3 3030 TIP3 H1 HT 0.417000 1.00800 0 + 33356 TIP3 3030 TIP3 H2 HT 0.417000 1.00800 0 + 33357 TIP3 3031 TIP3 OH2 OT -0.834000 15.9994 0 + 33358 TIP3 3031 TIP3 H1 HT 0.417000 1.00800 0 + 33359 TIP3 3031 TIP3 H2 HT 0.417000 1.00800 0 + 33360 TIP3 3032 TIP3 OH2 OT -0.834000 15.9994 0 + 33361 TIP3 3032 TIP3 H1 HT 0.417000 1.00800 0 + 33362 TIP3 3032 TIP3 H2 HT 0.417000 1.00800 0 + 33363 TIP3 3033 TIP3 OH2 OT -0.834000 15.9994 0 + 33364 TIP3 3033 TIP3 H1 HT 0.417000 1.00800 0 + 33365 TIP3 3033 TIP3 H2 HT 0.417000 1.00800 0 + 33366 TIP3 3034 TIP3 OH2 OT -0.834000 15.9994 0 + 33367 TIP3 3034 TIP3 H1 HT 0.417000 1.00800 0 + 33368 TIP3 3034 TIP3 H2 HT 0.417000 1.00800 0 + 33369 TIP3 3035 TIP3 OH2 OT -0.834000 15.9994 0 + 33370 TIP3 3035 TIP3 H1 HT 0.417000 1.00800 0 + 33371 TIP3 3035 TIP3 H2 HT 0.417000 1.00800 0 + 33372 TIP3 3036 TIP3 OH2 OT -0.834000 15.9994 0 + 33373 TIP3 3036 TIP3 H1 HT 0.417000 1.00800 0 + 33374 TIP3 3036 TIP3 H2 HT 0.417000 1.00800 0 + 33375 TIP3 3037 TIP3 OH2 OT -0.834000 15.9994 0 + 33376 TIP3 3037 TIP3 H1 HT 0.417000 1.00800 0 + 33377 TIP3 3037 TIP3 H2 HT 0.417000 1.00800 0 + 33378 TIP3 3038 TIP3 OH2 OT -0.834000 15.9994 0 + 33379 TIP3 3038 TIP3 H1 HT 0.417000 1.00800 0 + 33380 TIP3 3038 TIP3 H2 HT 0.417000 1.00800 0 + 33381 TIP3 3039 TIP3 OH2 OT -0.834000 15.9994 0 + 33382 TIP3 3039 TIP3 H1 HT 0.417000 1.00800 0 + 33383 TIP3 3039 TIP3 H2 HT 0.417000 1.00800 0 + 33384 TIP3 3040 TIP3 OH2 OT -0.834000 15.9994 0 + 33385 TIP3 3040 TIP3 H1 HT 0.417000 1.00800 0 + 33386 TIP3 3040 TIP3 H2 HT 0.417000 1.00800 0 + 33387 TIP3 3041 TIP3 OH2 OT -0.834000 15.9994 0 + 33388 TIP3 3041 TIP3 H1 HT 0.417000 1.00800 0 + 33389 TIP3 3041 TIP3 H2 HT 0.417000 1.00800 0 + 33390 TIP3 3042 TIP3 OH2 OT -0.834000 15.9994 0 + 33391 TIP3 3042 TIP3 H1 HT 0.417000 1.00800 0 + 33392 TIP3 3042 TIP3 H2 HT 0.417000 1.00800 0 + 33393 TIP3 3043 TIP3 OH2 OT -0.834000 15.9994 0 + 33394 TIP3 3043 TIP3 H1 HT 0.417000 1.00800 0 + 33395 TIP3 3043 TIP3 H2 HT 0.417000 1.00800 0 + 33396 TIP3 3044 TIP3 OH2 OT -0.834000 15.9994 0 + 33397 TIP3 3044 TIP3 H1 HT 0.417000 1.00800 0 + 33398 TIP3 3044 TIP3 H2 HT 0.417000 1.00800 0 + 33399 TIP3 3045 TIP3 OH2 OT -0.834000 15.9994 0 + 33400 TIP3 3045 TIP3 H1 HT 0.417000 1.00800 0 + 33401 TIP3 3045 TIP3 H2 HT 0.417000 1.00800 0 + 33402 TIP3 3046 TIP3 OH2 OT -0.834000 15.9994 0 + 33403 TIP3 3046 TIP3 H1 HT 0.417000 1.00800 0 + 33404 TIP3 3046 TIP3 H2 HT 0.417000 1.00800 0 + 33405 TIP3 3047 TIP3 OH2 OT -0.834000 15.9994 0 + 33406 TIP3 3047 TIP3 H1 HT 0.417000 1.00800 0 + 33407 TIP3 3047 TIP3 H2 HT 0.417000 1.00800 0 + 33408 TIP3 3048 TIP3 OH2 OT -0.834000 15.9994 0 + 33409 TIP3 3048 TIP3 H1 HT 0.417000 1.00800 0 + 33410 TIP3 3048 TIP3 H2 HT 0.417000 1.00800 0 + 33411 TIP3 3049 TIP3 OH2 OT -0.834000 15.9994 0 + 33412 TIP3 3049 TIP3 H1 HT 0.417000 1.00800 0 + 33413 TIP3 3049 TIP3 H2 HT 0.417000 1.00800 0 + 33414 TIP3 3050 TIP3 OH2 OT -0.834000 15.9994 0 + 33415 TIP3 3050 TIP3 H1 HT 0.417000 1.00800 0 + 33416 TIP3 3050 TIP3 H2 HT 0.417000 1.00800 0 + 33417 TIP3 3051 TIP3 OH2 OT -0.834000 15.9994 0 + 33418 TIP3 3051 TIP3 H1 HT 0.417000 1.00800 0 + 33419 TIP3 3051 TIP3 H2 HT 0.417000 1.00800 0 + 33420 TIP3 3052 TIP3 OH2 OT -0.834000 15.9994 0 + 33421 TIP3 3052 TIP3 H1 HT 0.417000 1.00800 0 + 33422 TIP3 3052 TIP3 H2 HT 0.417000 1.00800 0 + 33423 TIP3 3053 TIP3 OH2 OT -0.834000 15.9994 0 + 33424 TIP3 3053 TIP3 H1 HT 0.417000 1.00800 0 + 33425 TIP3 3053 TIP3 H2 HT 0.417000 1.00800 0 + 33426 TIP3 3054 TIP3 OH2 OT -0.834000 15.9994 0 + 33427 TIP3 3054 TIP3 H1 HT 0.417000 1.00800 0 + 33428 TIP3 3054 TIP3 H2 HT 0.417000 1.00800 0 + 33429 TIP3 3055 TIP3 OH2 OT -0.834000 15.9994 0 + 33430 TIP3 3055 TIP3 H1 HT 0.417000 1.00800 0 + 33431 TIP3 3055 TIP3 H2 HT 0.417000 1.00800 0 + 33432 TIP3 3056 TIP3 OH2 OT -0.834000 15.9994 0 + 33433 TIP3 3056 TIP3 H1 HT 0.417000 1.00800 0 + 33434 TIP3 3056 TIP3 H2 HT 0.417000 1.00800 0 + 33435 TIP3 3057 TIP3 OH2 OT -0.834000 15.9994 0 + 33436 TIP3 3057 TIP3 H1 HT 0.417000 1.00800 0 + 33437 TIP3 3057 TIP3 H2 HT 0.417000 1.00800 0 + 33438 TIP3 3058 TIP3 OH2 OT -0.834000 15.9994 0 + 33439 TIP3 3058 TIP3 H1 HT 0.417000 1.00800 0 + 33440 TIP3 3058 TIP3 H2 HT 0.417000 1.00800 0 + 33441 TIP3 3059 TIP3 OH2 OT -0.834000 15.9994 0 + 33442 TIP3 3059 TIP3 H1 HT 0.417000 1.00800 0 + 33443 TIP3 3059 TIP3 H2 HT 0.417000 1.00800 0 + 33444 TIP3 3060 TIP3 OH2 OT -0.834000 15.9994 0 + 33445 TIP3 3060 TIP3 H1 HT 0.417000 1.00800 0 + 33446 TIP3 3060 TIP3 H2 HT 0.417000 1.00800 0 + 33447 TIP3 3061 TIP3 OH2 OT -0.834000 15.9994 0 + 33448 TIP3 3061 TIP3 H1 HT 0.417000 1.00800 0 + 33449 TIP3 3061 TIP3 H2 HT 0.417000 1.00800 0 + 33450 TIP3 3062 TIP3 OH2 OT -0.834000 15.9994 0 + 33451 TIP3 3062 TIP3 H1 HT 0.417000 1.00800 0 + 33452 TIP3 3062 TIP3 H2 HT 0.417000 1.00800 0 + 33453 TIP3 3063 TIP3 OH2 OT -0.834000 15.9994 0 + 33454 TIP3 3063 TIP3 H1 HT 0.417000 1.00800 0 + 33455 TIP3 3063 TIP3 H2 HT 0.417000 1.00800 0 + 33456 TIP3 3064 TIP3 OH2 OT -0.834000 15.9994 0 + 33457 TIP3 3064 TIP3 H1 HT 0.417000 1.00800 0 + 33458 TIP3 3064 TIP3 H2 HT 0.417000 1.00800 0 + 33459 TIP3 3065 TIP3 OH2 OT -0.834000 15.9994 0 + 33460 TIP3 3065 TIP3 H1 HT 0.417000 1.00800 0 + 33461 TIP3 3065 TIP3 H2 HT 0.417000 1.00800 0 + 33462 TIP3 3066 TIP3 OH2 OT -0.834000 15.9994 0 + 33463 TIP3 3066 TIP3 H1 HT 0.417000 1.00800 0 + 33464 TIP3 3066 TIP3 H2 HT 0.417000 1.00800 0 + 33465 TIP3 3067 TIP3 OH2 OT -0.834000 15.9994 0 + 33466 TIP3 3067 TIP3 H1 HT 0.417000 1.00800 0 + 33467 TIP3 3067 TIP3 H2 HT 0.417000 1.00800 0 + 33468 TIP3 3068 TIP3 OH2 OT -0.834000 15.9994 0 + 33469 TIP3 3068 TIP3 H1 HT 0.417000 1.00800 0 + 33470 TIP3 3068 TIP3 H2 HT 0.417000 1.00800 0 + 33471 TIP3 3069 TIP3 OH2 OT -0.834000 15.9994 0 + 33472 TIP3 3069 TIP3 H1 HT 0.417000 1.00800 0 + 33473 TIP3 3069 TIP3 H2 HT 0.417000 1.00800 0 + 33474 TIP3 3070 TIP3 OH2 OT -0.834000 15.9994 0 + 33475 TIP3 3070 TIP3 H1 HT 0.417000 1.00800 0 + 33476 TIP3 3070 TIP3 H2 HT 0.417000 1.00800 0 + 33477 TIP3 3071 TIP3 OH2 OT -0.834000 15.9994 0 + 33478 TIP3 3071 TIP3 H1 HT 0.417000 1.00800 0 + 33479 TIP3 3071 TIP3 H2 HT 0.417000 1.00800 0 + 33480 TIP3 3072 TIP3 OH2 OT -0.834000 15.9994 0 + 33481 TIP3 3072 TIP3 H1 HT 0.417000 1.00800 0 + 33482 TIP3 3072 TIP3 H2 HT 0.417000 1.00800 0 + 33483 TIP3 3073 TIP3 OH2 OT -0.834000 15.9994 0 + 33484 TIP3 3073 TIP3 H1 HT 0.417000 1.00800 0 + 33485 TIP3 3073 TIP3 H2 HT 0.417000 1.00800 0 + 33486 TIP3 3074 TIP3 OH2 OT -0.834000 15.9994 0 + 33487 TIP3 3074 TIP3 H1 HT 0.417000 1.00800 0 + 33488 TIP3 3074 TIP3 H2 HT 0.417000 1.00800 0 + 33489 TIP3 3075 TIP3 OH2 OT -0.834000 15.9994 0 + 33490 TIP3 3075 TIP3 H1 HT 0.417000 1.00800 0 + 33491 TIP3 3075 TIP3 H2 HT 0.417000 1.00800 0 + 33492 TIP3 3076 TIP3 OH2 OT -0.834000 15.9994 0 + 33493 TIP3 3076 TIP3 H1 HT 0.417000 1.00800 0 + 33494 TIP3 3076 TIP3 H2 HT 0.417000 1.00800 0 + 33495 TIP3 3077 TIP3 OH2 OT -0.834000 15.9994 0 + 33496 TIP3 3077 TIP3 H1 HT 0.417000 1.00800 0 + 33497 TIP3 3077 TIP3 H2 HT 0.417000 1.00800 0 + 33498 TIP3 3078 TIP3 OH2 OT -0.834000 15.9994 0 + 33499 TIP3 3078 TIP3 H1 HT 0.417000 1.00800 0 + 33500 TIP3 3078 TIP3 H2 HT 0.417000 1.00800 0 + 33501 TIP3 3079 TIP3 OH2 OT -0.834000 15.9994 0 + 33502 TIP3 3079 TIP3 H1 HT 0.417000 1.00800 0 + 33503 TIP3 3079 TIP3 H2 HT 0.417000 1.00800 0 + 33504 TIP3 3080 TIP3 OH2 OT -0.834000 15.9994 0 + 33505 TIP3 3080 TIP3 H1 HT 0.417000 1.00800 0 + 33506 TIP3 3080 TIP3 H2 HT 0.417000 1.00800 0 + 33507 TIP3 3081 TIP3 OH2 OT -0.834000 15.9994 0 + 33508 TIP3 3081 TIP3 H1 HT 0.417000 1.00800 0 + 33509 TIP3 3081 TIP3 H2 HT 0.417000 1.00800 0 + 33510 TIP3 3082 TIP3 OH2 OT -0.834000 15.9994 0 + 33511 TIP3 3082 TIP3 H1 HT 0.417000 1.00800 0 + 33512 TIP3 3082 TIP3 H2 HT 0.417000 1.00800 0 + 33513 TIP3 3083 TIP3 OH2 OT -0.834000 15.9994 0 + 33514 TIP3 3083 TIP3 H1 HT 0.417000 1.00800 0 + 33515 TIP3 3083 TIP3 H2 HT 0.417000 1.00800 0 + 33516 TIP3 3084 TIP3 OH2 OT -0.834000 15.9994 0 + 33517 TIP3 3084 TIP3 H1 HT 0.417000 1.00800 0 + 33518 TIP3 3084 TIP3 H2 HT 0.417000 1.00800 0 + 33519 TIP3 3085 TIP3 OH2 OT -0.834000 15.9994 0 + 33520 TIP3 3085 TIP3 H1 HT 0.417000 1.00800 0 + 33521 TIP3 3085 TIP3 H2 HT 0.417000 1.00800 0 + 33522 TIP3 3086 TIP3 OH2 OT -0.834000 15.9994 0 + 33523 TIP3 3086 TIP3 H1 HT 0.417000 1.00800 0 + 33524 TIP3 3086 TIP3 H2 HT 0.417000 1.00800 0 + 33525 TIP3 3087 TIP3 OH2 OT -0.834000 15.9994 0 + 33526 TIP3 3087 TIP3 H1 HT 0.417000 1.00800 0 + 33527 TIP3 3087 TIP3 H2 HT 0.417000 1.00800 0 + 33528 TIP3 3088 TIP3 OH2 OT -0.834000 15.9994 0 + 33529 TIP3 3088 TIP3 H1 HT 0.417000 1.00800 0 + 33530 TIP3 3088 TIP3 H2 HT 0.417000 1.00800 0 + 33531 TIP3 3089 TIP3 OH2 OT -0.834000 15.9994 0 + 33532 TIP3 3089 TIP3 H1 HT 0.417000 1.00800 0 + 33533 TIP3 3089 TIP3 H2 HT 0.417000 1.00800 0 + 33534 TIP3 3090 TIP3 OH2 OT -0.834000 15.9994 0 + 33535 TIP3 3090 TIP3 H1 HT 0.417000 1.00800 0 + 33536 TIP3 3090 TIP3 H2 HT 0.417000 1.00800 0 + 33537 TIP3 3091 TIP3 OH2 OT -0.834000 15.9994 0 + 33538 TIP3 3091 TIP3 H1 HT 0.417000 1.00800 0 + 33539 TIP3 3091 TIP3 H2 HT 0.417000 1.00800 0 + 33540 TIP3 3092 TIP3 OH2 OT -0.834000 15.9994 0 + 33541 TIP3 3092 TIP3 H1 HT 0.417000 1.00800 0 + 33542 TIP3 3092 TIP3 H2 HT 0.417000 1.00800 0 + 33543 TIP3 3093 TIP3 OH2 OT -0.834000 15.9994 0 + 33544 TIP3 3093 TIP3 H1 HT 0.417000 1.00800 0 + 33545 TIP3 3093 TIP3 H2 HT 0.417000 1.00800 0 + 33546 TIP3 3094 TIP3 OH2 OT -0.834000 15.9994 0 + 33547 TIP3 3094 TIP3 H1 HT 0.417000 1.00800 0 + 33548 TIP3 3094 TIP3 H2 HT 0.417000 1.00800 0 + 33549 TIP3 3095 TIP3 OH2 OT -0.834000 15.9994 0 + 33550 TIP3 3095 TIP3 H1 HT 0.417000 1.00800 0 + 33551 TIP3 3095 TIP3 H2 HT 0.417000 1.00800 0 + 33552 TIP3 3096 TIP3 OH2 OT -0.834000 15.9994 0 + 33553 TIP3 3096 TIP3 H1 HT 0.417000 1.00800 0 + 33554 TIP3 3096 TIP3 H2 HT 0.417000 1.00800 0 + 33555 TIP3 3097 TIP3 OH2 OT -0.834000 15.9994 0 + 33556 TIP3 3097 TIP3 H1 HT 0.417000 1.00800 0 + 33557 TIP3 3097 TIP3 H2 HT 0.417000 1.00800 0 + 33558 TIP3 3098 TIP3 OH2 OT -0.834000 15.9994 0 + 33559 TIP3 3098 TIP3 H1 HT 0.417000 1.00800 0 + 33560 TIP3 3098 TIP3 H2 HT 0.417000 1.00800 0 + 33561 TIP3 3099 TIP3 OH2 OT -0.834000 15.9994 0 + 33562 TIP3 3099 TIP3 H1 HT 0.417000 1.00800 0 + 33563 TIP3 3099 TIP3 H2 HT 0.417000 1.00800 0 + 33564 TIP3 3100 TIP3 OH2 OT -0.834000 15.9994 0 + 33565 TIP3 3100 TIP3 H1 HT 0.417000 1.00800 0 + 33566 TIP3 3100 TIP3 H2 HT 0.417000 1.00800 0 + 33567 TIP3 3101 TIP3 OH2 OT -0.834000 15.9994 0 + 33568 TIP3 3101 TIP3 H1 HT 0.417000 1.00800 0 + 33569 TIP3 3101 TIP3 H2 HT 0.417000 1.00800 0 + 33570 TIP3 3102 TIP3 OH2 OT -0.834000 15.9994 0 + 33571 TIP3 3102 TIP3 H1 HT 0.417000 1.00800 0 + 33572 TIP3 3102 TIP3 H2 HT 0.417000 1.00800 0 + 33573 TIP3 3103 TIP3 OH2 OT -0.834000 15.9994 0 + 33574 TIP3 3103 TIP3 H1 HT 0.417000 1.00800 0 + 33575 TIP3 3103 TIP3 H2 HT 0.417000 1.00800 0 + 33576 TIP3 3104 TIP3 OH2 OT -0.834000 15.9994 0 + 33577 TIP3 3104 TIP3 H1 HT 0.417000 1.00800 0 + 33578 TIP3 3104 TIP3 H2 HT 0.417000 1.00800 0 + 33579 TIP3 3105 TIP3 OH2 OT -0.834000 15.9994 0 + 33580 TIP3 3105 TIP3 H1 HT 0.417000 1.00800 0 + 33581 TIP3 3105 TIP3 H2 HT 0.417000 1.00800 0 + 33582 TIP3 3106 TIP3 OH2 OT -0.834000 15.9994 0 + 33583 TIP3 3106 TIP3 H1 HT 0.417000 1.00800 0 + 33584 TIP3 3106 TIP3 H2 HT 0.417000 1.00800 0 + 33585 TIP3 3107 TIP3 OH2 OT -0.834000 15.9994 0 + 33586 TIP3 3107 TIP3 H1 HT 0.417000 1.00800 0 + 33587 TIP3 3107 TIP3 H2 HT 0.417000 1.00800 0 + 33588 TIP3 3108 TIP3 OH2 OT -0.834000 15.9994 0 + 33589 TIP3 3108 TIP3 H1 HT 0.417000 1.00800 0 + 33590 TIP3 3108 TIP3 H2 HT 0.417000 1.00800 0 + 33591 TIP3 3109 TIP3 OH2 OT -0.834000 15.9994 0 + 33592 TIP3 3109 TIP3 H1 HT 0.417000 1.00800 0 + 33593 TIP3 3109 TIP3 H2 HT 0.417000 1.00800 0 + 33594 TIP3 3110 TIP3 OH2 OT -0.834000 15.9994 0 + 33595 TIP3 3110 TIP3 H1 HT 0.417000 1.00800 0 + 33596 TIP3 3110 TIP3 H2 HT 0.417000 1.00800 0 + 33597 TIP3 3111 TIP3 OH2 OT -0.834000 15.9994 0 + 33598 TIP3 3111 TIP3 H1 HT 0.417000 1.00800 0 + 33599 TIP3 3111 TIP3 H2 HT 0.417000 1.00800 0 + 33600 TIP3 3112 TIP3 OH2 OT -0.834000 15.9994 0 + 33601 TIP3 3112 TIP3 H1 HT 0.417000 1.00800 0 + 33602 TIP3 3112 TIP3 H2 HT 0.417000 1.00800 0 + 33603 TIP3 3113 TIP3 OH2 OT -0.834000 15.9994 0 + 33604 TIP3 3113 TIP3 H1 HT 0.417000 1.00800 0 + 33605 TIP3 3113 TIP3 H2 HT 0.417000 1.00800 0 + 33606 TIP3 3114 TIP3 OH2 OT -0.834000 15.9994 0 + 33607 TIP3 3114 TIP3 H1 HT 0.417000 1.00800 0 + 33608 TIP3 3114 TIP3 H2 HT 0.417000 1.00800 0 + 33609 TIP3 3115 TIP3 OH2 OT -0.834000 15.9994 0 + 33610 TIP3 3115 TIP3 H1 HT 0.417000 1.00800 0 + 33611 TIP3 3115 TIP3 H2 HT 0.417000 1.00800 0 + 33612 TIP3 3116 TIP3 OH2 OT -0.834000 15.9994 0 + 33613 TIP3 3116 TIP3 H1 HT 0.417000 1.00800 0 + 33614 TIP3 3116 TIP3 H2 HT 0.417000 1.00800 0 + 33615 TIP3 3117 TIP3 OH2 OT -0.834000 15.9994 0 + 33616 TIP3 3117 TIP3 H1 HT 0.417000 1.00800 0 + 33617 TIP3 3117 TIP3 H2 HT 0.417000 1.00800 0 + 33618 TIP3 3118 TIP3 OH2 OT -0.834000 15.9994 0 + 33619 TIP3 3118 TIP3 H1 HT 0.417000 1.00800 0 + 33620 TIP3 3118 TIP3 H2 HT 0.417000 1.00800 0 + 33621 TIP3 3119 TIP3 OH2 OT -0.834000 15.9994 0 + 33622 TIP3 3119 TIP3 H1 HT 0.417000 1.00800 0 + 33623 TIP3 3119 TIP3 H2 HT 0.417000 1.00800 0 + 33624 TIP3 3120 TIP3 OH2 OT -0.834000 15.9994 0 + 33625 TIP3 3120 TIP3 H1 HT 0.417000 1.00800 0 + 33626 TIP3 3120 TIP3 H2 HT 0.417000 1.00800 0 + 33627 TIP3 3121 TIP3 OH2 OT -0.834000 15.9994 0 + 33628 TIP3 3121 TIP3 H1 HT 0.417000 1.00800 0 + 33629 TIP3 3121 TIP3 H2 HT 0.417000 1.00800 0 + 33630 TIP3 3122 TIP3 OH2 OT -0.834000 15.9994 0 + 33631 TIP3 3122 TIP3 H1 HT 0.417000 1.00800 0 + 33632 TIP3 3122 TIP3 H2 HT 0.417000 1.00800 0 + 33633 TIP3 3123 TIP3 OH2 OT -0.834000 15.9994 0 + 33634 TIP3 3123 TIP3 H1 HT 0.417000 1.00800 0 + 33635 TIP3 3123 TIP3 H2 HT 0.417000 1.00800 0 + 33636 TIP3 3124 TIP3 OH2 OT -0.834000 15.9994 0 + 33637 TIP3 3124 TIP3 H1 HT 0.417000 1.00800 0 + 33638 TIP3 3124 TIP3 H2 HT 0.417000 1.00800 0 + 33639 TIP3 3125 TIP3 OH2 OT -0.834000 15.9994 0 + 33640 TIP3 3125 TIP3 H1 HT 0.417000 1.00800 0 + 33641 TIP3 3125 TIP3 H2 HT 0.417000 1.00800 0 + 33642 TIP3 3126 TIP3 OH2 OT -0.834000 15.9994 0 + 33643 TIP3 3126 TIP3 H1 HT 0.417000 1.00800 0 + 33644 TIP3 3126 TIP3 H2 HT 0.417000 1.00800 0 + 33645 TIP3 3127 TIP3 OH2 OT -0.834000 15.9994 0 + 33646 TIP3 3127 TIP3 H1 HT 0.417000 1.00800 0 + 33647 TIP3 3127 TIP3 H2 HT 0.417000 1.00800 0 + 33648 TIP3 3128 TIP3 OH2 OT -0.834000 15.9994 0 + 33649 TIP3 3128 TIP3 H1 HT 0.417000 1.00800 0 + 33650 TIP3 3128 TIP3 H2 HT 0.417000 1.00800 0 + 33651 TIP3 3129 TIP3 OH2 OT -0.834000 15.9994 0 + 33652 TIP3 3129 TIP3 H1 HT 0.417000 1.00800 0 + 33653 TIP3 3129 TIP3 H2 HT 0.417000 1.00800 0 + 33654 TIP3 3130 TIP3 OH2 OT -0.834000 15.9994 0 + 33655 TIP3 3130 TIP3 H1 HT 0.417000 1.00800 0 + 33656 TIP3 3130 TIP3 H2 HT 0.417000 1.00800 0 + 33657 TIP3 3131 TIP3 OH2 OT -0.834000 15.9994 0 + 33658 TIP3 3131 TIP3 H1 HT 0.417000 1.00800 0 + 33659 TIP3 3131 TIP3 H2 HT 0.417000 1.00800 0 + 33660 TIP3 3132 TIP3 OH2 OT -0.834000 15.9994 0 + 33661 TIP3 3132 TIP3 H1 HT 0.417000 1.00800 0 + 33662 TIP3 3132 TIP3 H2 HT 0.417000 1.00800 0 + 33663 TIP3 3133 TIP3 OH2 OT -0.834000 15.9994 0 + 33664 TIP3 3133 TIP3 H1 HT 0.417000 1.00800 0 + 33665 TIP3 3133 TIP3 H2 HT 0.417000 1.00800 0 + 33666 TIP3 3134 TIP3 OH2 OT -0.834000 15.9994 0 + 33667 TIP3 3134 TIP3 H1 HT 0.417000 1.00800 0 + 33668 TIP3 3134 TIP3 H2 HT 0.417000 1.00800 0 + 33669 TIP3 3135 TIP3 OH2 OT -0.834000 15.9994 0 + 33670 TIP3 3135 TIP3 H1 HT 0.417000 1.00800 0 + 33671 TIP3 3135 TIP3 H2 HT 0.417000 1.00800 0 + 33672 TIP3 3136 TIP3 OH2 OT -0.834000 15.9994 0 + 33673 TIP3 3136 TIP3 H1 HT 0.417000 1.00800 0 + 33674 TIP3 3136 TIP3 H2 HT 0.417000 1.00800 0 + 33675 TIP3 3137 TIP3 OH2 OT -0.834000 15.9994 0 + 33676 TIP3 3137 TIP3 H1 HT 0.417000 1.00800 0 + 33677 TIP3 3137 TIP3 H2 HT 0.417000 1.00800 0 + 33678 TIP3 3138 TIP3 OH2 OT -0.834000 15.9994 0 + 33679 TIP3 3138 TIP3 H1 HT 0.417000 1.00800 0 + 33680 TIP3 3138 TIP3 H2 HT 0.417000 1.00800 0 + 33681 TIP3 3139 TIP3 OH2 OT -0.834000 15.9994 0 + 33682 TIP3 3139 TIP3 H1 HT 0.417000 1.00800 0 + 33683 TIP3 3139 TIP3 H2 HT 0.417000 1.00800 0 + 33684 TIP3 3140 TIP3 OH2 OT -0.834000 15.9994 0 + 33685 TIP3 3140 TIP3 H1 HT 0.417000 1.00800 0 + 33686 TIP3 3140 TIP3 H2 HT 0.417000 1.00800 0 + 33687 TIP3 3141 TIP3 OH2 OT -0.834000 15.9994 0 + 33688 TIP3 3141 TIP3 H1 HT 0.417000 1.00800 0 + 33689 TIP3 3141 TIP3 H2 HT 0.417000 1.00800 0 + 33690 TIP3 3142 TIP3 OH2 OT -0.834000 15.9994 0 + 33691 TIP3 3142 TIP3 H1 HT 0.417000 1.00800 0 + 33692 TIP3 3142 TIP3 H2 HT 0.417000 1.00800 0 + 33693 TIP3 3143 TIP3 OH2 OT -0.834000 15.9994 0 + 33694 TIP3 3143 TIP3 H1 HT 0.417000 1.00800 0 + 33695 TIP3 3143 TIP3 H2 HT 0.417000 1.00800 0 + 33696 TIP3 3144 TIP3 OH2 OT -0.834000 15.9994 0 + 33697 TIP3 3144 TIP3 H1 HT 0.417000 1.00800 0 + 33698 TIP3 3144 TIP3 H2 HT 0.417000 1.00800 0 + 33699 TIP3 3145 TIP3 OH2 OT -0.834000 15.9994 0 + 33700 TIP3 3145 TIP3 H1 HT 0.417000 1.00800 0 + 33701 TIP3 3145 TIP3 H2 HT 0.417000 1.00800 0 + 33702 TIP3 3146 TIP3 OH2 OT -0.834000 15.9994 0 + 33703 TIP3 3146 TIP3 H1 HT 0.417000 1.00800 0 + 33704 TIP3 3146 TIP3 H2 HT 0.417000 1.00800 0 + 33705 TIP3 3147 TIP3 OH2 OT -0.834000 15.9994 0 + 33706 TIP3 3147 TIP3 H1 HT 0.417000 1.00800 0 + 33707 TIP3 3147 TIP3 H2 HT 0.417000 1.00800 0 + 33708 TIP3 3148 TIP3 OH2 OT -0.834000 15.9994 0 + 33709 TIP3 3148 TIP3 H1 HT 0.417000 1.00800 0 + 33710 TIP3 3148 TIP3 H2 HT 0.417000 1.00800 0 + 33711 TIP3 3149 TIP3 OH2 OT -0.834000 15.9994 0 + 33712 TIP3 3149 TIP3 H1 HT 0.417000 1.00800 0 + 33713 TIP3 3149 TIP3 H2 HT 0.417000 1.00800 0 + 33714 TIP3 3150 TIP3 OH2 OT -0.834000 15.9994 0 + 33715 TIP3 3150 TIP3 H1 HT 0.417000 1.00800 0 + 33716 TIP3 3150 TIP3 H2 HT 0.417000 1.00800 0 + 33717 TIP3 3151 TIP3 OH2 OT -0.834000 15.9994 0 + 33718 TIP3 3151 TIP3 H1 HT 0.417000 1.00800 0 + 33719 TIP3 3151 TIP3 H2 HT 0.417000 1.00800 0 + 33720 TIP3 3152 TIP3 OH2 OT -0.834000 15.9994 0 + 33721 TIP3 3152 TIP3 H1 HT 0.417000 1.00800 0 + 33722 TIP3 3152 TIP3 H2 HT 0.417000 1.00800 0 + 33723 TIP3 3153 TIP3 OH2 OT -0.834000 15.9994 0 + 33724 TIP3 3153 TIP3 H1 HT 0.417000 1.00800 0 + 33725 TIP3 3153 TIP3 H2 HT 0.417000 1.00800 0 + 33726 TIP3 3154 TIP3 OH2 OT -0.834000 15.9994 0 + 33727 TIP3 3154 TIP3 H1 HT 0.417000 1.00800 0 + 33728 TIP3 3154 TIP3 H2 HT 0.417000 1.00800 0 + 33729 TIP3 3155 TIP3 OH2 OT -0.834000 15.9994 0 + 33730 TIP3 3155 TIP3 H1 HT 0.417000 1.00800 0 + 33731 TIP3 3155 TIP3 H2 HT 0.417000 1.00800 0 + 33732 TIP3 3156 TIP3 OH2 OT -0.834000 15.9994 0 + 33733 TIP3 3156 TIP3 H1 HT 0.417000 1.00800 0 + 33734 TIP3 3156 TIP3 H2 HT 0.417000 1.00800 0 + 33735 TIP3 3157 TIP3 OH2 OT -0.834000 15.9994 0 + 33736 TIP3 3157 TIP3 H1 HT 0.417000 1.00800 0 + 33737 TIP3 3157 TIP3 H2 HT 0.417000 1.00800 0 + 33738 TIP3 3158 TIP3 OH2 OT -0.834000 15.9994 0 + 33739 TIP3 3158 TIP3 H1 HT 0.417000 1.00800 0 + 33740 TIP3 3158 TIP3 H2 HT 0.417000 1.00800 0 + 33741 TIP3 3159 TIP3 OH2 OT -0.834000 15.9994 0 + 33742 TIP3 3159 TIP3 H1 HT 0.417000 1.00800 0 + 33743 TIP3 3159 TIP3 H2 HT 0.417000 1.00800 0 + 33744 TIP3 3160 TIP3 OH2 OT -0.834000 15.9994 0 + 33745 TIP3 3160 TIP3 H1 HT 0.417000 1.00800 0 + 33746 TIP3 3160 TIP3 H2 HT 0.417000 1.00800 0 + 33747 TIP3 3161 TIP3 OH2 OT -0.834000 15.9994 0 + 33748 TIP3 3161 TIP3 H1 HT 0.417000 1.00800 0 + 33749 TIP3 3161 TIP3 H2 HT 0.417000 1.00800 0 + 33750 TIP3 3162 TIP3 OH2 OT -0.834000 15.9994 0 + 33751 TIP3 3162 TIP3 H1 HT 0.417000 1.00800 0 + 33752 TIP3 3162 TIP3 H2 HT 0.417000 1.00800 0 + 33753 TIP3 3163 TIP3 OH2 OT -0.834000 15.9994 0 + 33754 TIP3 3163 TIP3 H1 HT 0.417000 1.00800 0 + 33755 TIP3 3163 TIP3 H2 HT 0.417000 1.00800 0 + 33756 TIP3 3164 TIP3 OH2 OT -0.834000 15.9994 0 + 33757 TIP3 3164 TIP3 H1 HT 0.417000 1.00800 0 + 33758 TIP3 3164 TIP3 H2 HT 0.417000 1.00800 0 + 33759 TIP3 3165 TIP3 OH2 OT -0.834000 15.9994 0 + 33760 TIP3 3165 TIP3 H1 HT 0.417000 1.00800 0 + 33761 TIP3 3165 TIP3 H2 HT 0.417000 1.00800 0 + 33762 TIP3 3166 TIP3 OH2 OT -0.834000 15.9994 0 + 33763 TIP3 3166 TIP3 H1 HT 0.417000 1.00800 0 + 33764 TIP3 3166 TIP3 H2 HT 0.417000 1.00800 0 + 33765 TIP3 3167 TIP3 OH2 OT -0.834000 15.9994 0 + 33766 TIP3 3167 TIP3 H1 HT 0.417000 1.00800 0 + 33767 TIP3 3167 TIP3 H2 HT 0.417000 1.00800 0 + 33768 TIP3 3168 TIP3 OH2 OT -0.834000 15.9994 0 + 33769 TIP3 3168 TIP3 H1 HT 0.417000 1.00800 0 + 33770 TIP3 3168 TIP3 H2 HT 0.417000 1.00800 0 + 33771 TIP3 3169 TIP3 OH2 OT -0.834000 15.9994 0 + 33772 TIP3 3169 TIP3 H1 HT 0.417000 1.00800 0 + 33773 TIP3 3169 TIP3 H2 HT 0.417000 1.00800 0 + 33774 TIP3 3170 TIP3 OH2 OT -0.834000 15.9994 0 + 33775 TIP3 3170 TIP3 H1 HT 0.417000 1.00800 0 + 33776 TIP3 3170 TIP3 H2 HT 0.417000 1.00800 0 + 33777 TIP3 3171 TIP3 OH2 OT -0.834000 15.9994 0 + 33778 TIP3 3171 TIP3 H1 HT 0.417000 1.00800 0 + 33779 TIP3 3171 TIP3 H2 HT 0.417000 1.00800 0 + 33780 TIP3 3172 TIP3 OH2 OT -0.834000 15.9994 0 + 33781 TIP3 3172 TIP3 H1 HT 0.417000 1.00800 0 + 33782 TIP3 3172 TIP3 H2 HT 0.417000 1.00800 0 + 33783 TIP3 3173 TIP3 OH2 OT -0.834000 15.9994 0 + 33784 TIP3 3173 TIP3 H1 HT 0.417000 1.00800 0 + 33785 TIP3 3173 TIP3 H2 HT 0.417000 1.00800 0 + 33786 TIP3 3174 TIP3 OH2 OT -0.834000 15.9994 0 + 33787 TIP3 3174 TIP3 H1 HT 0.417000 1.00800 0 + 33788 TIP3 3174 TIP3 H2 HT 0.417000 1.00800 0 + 33789 TIP3 3175 TIP3 OH2 OT -0.834000 15.9994 0 + 33790 TIP3 3175 TIP3 H1 HT 0.417000 1.00800 0 + 33791 TIP3 3175 TIP3 H2 HT 0.417000 1.00800 0 + 33792 TIP3 3176 TIP3 OH2 OT -0.834000 15.9994 0 + 33793 TIP3 3176 TIP3 H1 HT 0.417000 1.00800 0 + 33794 TIP3 3176 TIP3 H2 HT 0.417000 1.00800 0 + 33795 TIP3 3177 TIP3 OH2 OT -0.834000 15.9994 0 + 33796 TIP3 3177 TIP3 H1 HT 0.417000 1.00800 0 + 33797 TIP3 3177 TIP3 H2 HT 0.417000 1.00800 0 + 33798 TIP3 3178 TIP3 OH2 OT -0.834000 15.9994 0 + 33799 TIP3 3178 TIP3 H1 HT 0.417000 1.00800 0 + 33800 TIP3 3178 TIP3 H2 HT 0.417000 1.00800 0 + 33801 TIP3 3179 TIP3 OH2 OT -0.834000 15.9994 0 + 33802 TIP3 3179 TIP3 H1 HT 0.417000 1.00800 0 + 33803 TIP3 3179 TIP3 H2 HT 0.417000 1.00800 0 + 33804 TIP3 3180 TIP3 OH2 OT -0.834000 15.9994 0 + 33805 TIP3 3180 TIP3 H1 HT 0.417000 1.00800 0 + 33806 TIP3 3180 TIP3 H2 HT 0.417000 1.00800 0 + 33807 TIP3 3181 TIP3 OH2 OT -0.834000 15.9994 0 + 33808 TIP3 3181 TIP3 H1 HT 0.417000 1.00800 0 + 33809 TIP3 3181 TIP3 H2 HT 0.417000 1.00800 0 + 33810 TIP3 3182 TIP3 OH2 OT -0.834000 15.9994 0 + 33811 TIP3 3182 TIP3 H1 HT 0.417000 1.00800 0 + 33812 TIP3 3182 TIP3 H2 HT 0.417000 1.00800 0 + 33813 TIP3 3183 TIP3 OH2 OT -0.834000 15.9994 0 + 33814 TIP3 3183 TIP3 H1 HT 0.417000 1.00800 0 + 33815 TIP3 3183 TIP3 H2 HT 0.417000 1.00800 0 + 33816 TIP3 3184 TIP3 OH2 OT -0.834000 15.9994 0 + 33817 TIP3 3184 TIP3 H1 HT 0.417000 1.00800 0 + 33818 TIP3 3184 TIP3 H2 HT 0.417000 1.00800 0 + 33819 TIP3 3185 TIP3 OH2 OT -0.834000 15.9994 0 + 33820 TIP3 3185 TIP3 H1 HT 0.417000 1.00800 0 + 33821 TIP3 3185 TIP3 H2 HT 0.417000 1.00800 0 + 33822 TIP3 3186 TIP3 OH2 OT -0.834000 15.9994 0 + 33823 TIP3 3186 TIP3 H1 HT 0.417000 1.00800 0 + 33824 TIP3 3186 TIP3 H2 HT 0.417000 1.00800 0 + 33825 TIP3 3187 TIP3 OH2 OT -0.834000 15.9994 0 + 33826 TIP3 3187 TIP3 H1 HT 0.417000 1.00800 0 + 33827 TIP3 3187 TIP3 H2 HT 0.417000 1.00800 0 + 33828 TIP3 3188 TIP3 OH2 OT -0.834000 15.9994 0 + 33829 TIP3 3188 TIP3 H1 HT 0.417000 1.00800 0 + 33830 TIP3 3188 TIP3 H2 HT 0.417000 1.00800 0 + 33831 TIP3 3189 TIP3 OH2 OT -0.834000 15.9994 0 + 33832 TIP3 3189 TIP3 H1 HT 0.417000 1.00800 0 + 33833 TIP3 3189 TIP3 H2 HT 0.417000 1.00800 0 + 33834 TIP3 3190 TIP3 OH2 OT -0.834000 15.9994 0 + 33835 TIP3 3190 TIP3 H1 HT 0.417000 1.00800 0 + 33836 TIP3 3190 TIP3 H2 HT 0.417000 1.00800 0 + 33837 TIP3 3191 TIP3 OH2 OT -0.834000 15.9994 0 + 33838 TIP3 3191 TIP3 H1 HT 0.417000 1.00800 0 + 33839 TIP3 3191 TIP3 H2 HT 0.417000 1.00800 0 + 33840 TIP3 3192 TIP3 OH2 OT -0.834000 15.9994 0 + 33841 TIP3 3192 TIP3 H1 HT 0.417000 1.00800 0 + 33842 TIP3 3192 TIP3 H2 HT 0.417000 1.00800 0 + 33843 TIP3 3193 TIP3 OH2 OT -0.834000 15.9994 0 + 33844 TIP3 3193 TIP3 H1 HT 0.417000 1.00800 0 + 33845 TIP3 3193 TIP3 H2 HT 0.417000 1.00800 0 + 33846 TIP3 3194 TIP3 OH2 OT -0.834000 15.9994 0 + 33847 TIP3 3194 TIP3 H1 HT 0.417000 1.00800 0 + 33848 TIP3 3194 TIP3 H2 HT 0.417000 1.00800 0 + 33849 TIP3 3195 TIP3 OH2 OT -0.834000 15.9994 0 + 33850 TIP3 3195 TIP3 H1 HT 0.417000 1.00800 0 + 33851 TIP3 3195 TIP3 H2 HT 0.417000 1.00800 0 + 33852 TIP3 3196 TIP3 OH2 OT -0.834000 15.9994 0 + 33853 TIP3 3196 TIP3 H1 HT 0.417000 1.00800 0 + 33854 TIP3 3196 TIP3 H2 HT 0.417000 1.00800 0 + 33855 TIP3 3197 TIP3 OH2 OT -0.834000 15.9994 0 + 33856 TIP3 3197 TIP3 H1 HT 0.417000 1.00800 0 + 33857 TIP3 3197 TIP3 H2 HT 0.417000 1.00800 0 + 33858 TIP3 3198 TIP3 OH2 OT -0.834000 15.9994 0 + 33859 TIP3 3198 TIP3 H1 HT 0.417000 1.00800 0 + 33860 TIP3 3198 TIP3 H2 HT 0.417000 1.00800 0 + 33861 TIP3 3199 TIP3 OH2 OT -0.834000 15.9994 0 + 33862 TIP3 3199 TIP3 H1 HT 0.417000 1.00800 0 + 33863 TIP3 3199 TIP3 H2 HT 0.417000 1.00800 0 + 33864 TIP3 3200 TIP3 OH2 OT -0.834000 15.9994 0 + 33865 TIP3 3200 TIP3 H1 HT 0.417000 1.00800 0 + 33866 TIP3 3200 TIP3 H2 HT 0.417000 1.00800 0 + 33867 TIP3 3201 TIP3 OH2 OT -0.834000 15.9994 0 + 33868 TIP3 3201 TIP3 H1 HT 0.417000 1.00800 0 + 33869 TIP3 3201 TIP3 H2 HT 0.417000 1.00800 0 + 33870 TIP3 3202 TIP3 OH2 OT -0.834000 15.9994 0 + 33871 TIP3 3202 TIP3 H1 HT 0.417000 1.00800 0 + 33872 TIP3 3202 TIP3 H2 HT 0.417000 1.00800 0 + 33873 TIP3 3203 TIP3 OH2 OT -0.834000 15.9994 0 + 33874 TIP3 3203 TIP3 H1 HT 0.417000 1.00800 0 + 33875 TIP3 3203 TIP3 H2 HT 0.417000 1.00800 0 + 33876 TIP3 3204 TIP3 OH2 OT -0.834000 15.9994 0 + 33877 TIP3 3204 TIP3 H1 HT 0.417000 1.00800 0 + 33878 TIP3 3204 TIP3 H2 HT 0.417000 1.00800 0 + 33879 TIP3 3205 TIP3 OH2 OT -0.834000 15.9994 0 + 33880 TIP3 3205 TIP3 H1 HT 0.417000 1.00800 0 + 33881 TIP3 3205 TIP3 H2 HT 0.417000 1.00800 0 + 33882 TIP3 3206 TIP3 OH2 OT -0.834000 15.9994 0 + 33883 TIP3 3206 TIP3 H1 HT 0.417000 1.00800 0 + 33884 TIP3 3206 TIP3 H2 HT 0.417000 1.00800 0 + 33885 TIP3 3207 TIP3 OH2 OT -0.834000 15.9994 0 + 33886 TIP3 3207 TIP3 H1 HT 0.417000 1.00800 0 + 33887 TIP3 3207 TIP3 H2 HT 0.417000 1.00800 0 + 33888 TIP3 3208 TIP3 OH2 OT -0.834000 15.9994 0 + 33889 TIP3 3208 TIP3 H1 HT 0.417000 1.00800 0 + 33890 TIP3 3208 TIP3 H2 HT 0.417000 1.00800 0 + 33891 TIP3 3209 TIP3 OH2 OT -0.834000 15.9994 0 + 33892 TIP3 3209 TIP3 H1 HT 0.417000 1.00800 0 + 33893 TIP3 3209 TIP3 H2 HT 0.417000 1.00800 0 + 33894 TIP3 3210 TIP3 OH2 OT -0.834000 15.9994 0 + 33895 TIP3 3210 TIP3 H1 HT 0.417000 1.00800 0 + 33896 TIP3 3210 TIP3 H2 HT 0.417000 1.00800 0 + 33897 TIP3 3211 TIP3 OH2 OT -0.834000 15.9994 0 + 33898 TIP3 3211 TIP3 H1 HT 0.417000 1.00800 0 + 33899 TIP3 3211 TIP3 H2 HT 0.417000 1.00800 0 + 33900 TIP3 3212 TIP3 OH2 OT -0.834000 15.9994 0 + 33901 TIP3 3212 TIP3 H1 HT 0.417000 1.00800 0 + 33902 TIP3 3212 TIP3 H2 HT 0.417000 1.00800 0 + 33903 TIP3 3213 TIP3 OH2 OT -0.834000 15.9994 0 + 33904 TIP3 3213 TIP3 H1 HT 0.417000 1.00800 0 + 33905 TIP3 3213 TIP3 H2 HT 0.417000 1.00800 0 + 33906 TIP3 3214 TIP3 OH2 OT -0.834000 15.9994 0 + 33907 TIP3 3214 TIP3 H1 HT 0.417000 1.00800 0 + 33908 TIP3 3214 TIP3 H2 HT 0.417000 1.00800 0 + 33909 TIP3 3215 TIP3 OH2 OT -0.834000 15.9994 0 + 33910 TIP3 3215 TIP3 H1 HT 0.417000 1.00800 0 + 33911 TIP3 3215 TIP3 H2 HT 0.417000 1.00800 0 + 33912 TIP3 3216 TIP3 OH2 OT -0.834000 15.9994 0 + 33913 TIP3 3216 TIP3 H1 HT 0.417000 1.00800 0 + 33914 TIP3 3216 TIP3 H2 HT 0.417000 1.00800 0 + 33915 TIP3 3217 TIP3 OH2 OT -0.834000 15.9994 0 + 33916 TIP3 3217 TIP3 H1 HT 0.417000 1.00800 0 + 33917 TIP3 3217 TIP3 H2 HT 0.417000 1.00800 0 + 33918 TIP3 3218 TIP3 OH2 OT -0.834000 15.9994 0 + 33919 TIP3 3218 TIP3 H1 HT 0.417000 1.00800 0 + 33920 TIP3 3218 TIP3 H2 HT 0.417000 1.00800 0 + 33921 TIP3 3219 TIP3 OH2 OT -0.834000 15.9994 0 + 33922 TIP3 3219 TIP3 H1 HT 0.417000 1.00800 0 + 33923 TIP3 3219 TIP3 H2 HT 0.417000 1.00800 0 + 33924 TIP3 3220 TIP3 OH2 OT -0.834000 15.9994 0 + 33925 TIP3 3220 TIP3 H1 HT 0.417000 1.00800 0 + 33926 TIP3 3220 TIP3 H2 HT 0.417000 1.00800 0 + 33927 TIP3 3221 TIP3 OH2 OT -0.834000 15.9994 0 + 33928 TIP3 3221 TIP3 H1 HT 0.417000 1.00800 0 + 33929 TIP3 3221 TIP3 H2 HT 0.417000 1.00800 0 + 33930 TIP3 3222 TIP3 OH2 OT -0.834000 15.9994 0 + 33931 TIP3 3222 TIP3 H1 HT 0.417000 1.00800 0 + 33932 TIP3 3222 TIP3 H2 HT 0.417000 1.00800 0 + 33933 TIP3 3223 TIP3 OH2 OT -0.834000 15.9994 0 + 33934 TIP3 3223 TIP3 H1 HT 0.417000 1.00800 0 + 33935 TIP3 3223 TIP3 H2 HT 0.417000 1.00800 0 + 33936 TIP3 3224 TIP3 OH2 OT -0.834000 15.9994 0 + 33937 TIP3 3224 TIP3 H1 HT 0.417000 1.00800 0 + 33938 TIP3 3224 TIP3 H2 HT 0.417000 1.00800 0 + 33939 TIP3 3225 TIP3 OH2 OT -0.834000 15.9994 0 + 33940 TIP3 3225 TIP3 H1 HT 0.417000 1.00800 0 + 33941 TIP3 3225 TIP3 H2 HT 0.417000 1.00800 0 + 33942 TIP3 3226 TIP3 OH2 OT -0.834000 15.9994 0 + 33943 TIP3 3226 TIP3 H1 HT 0.417000 1.00800 0 + 33944 TIP3 3226 TIP3 H2 HT 0.417000 1.00800 0 + 33945 TIP3 3227 TIP3 OH2 OT -0.834000 15.9994 0 + 33946 TIP3 3227 TIP3 H1 HT 0.417000 1.00800 0 + 33947 TIP3 3227 TIP3 H2 HT 0.417000 1.00800 0 + 33948 TIP3 3228 TIP3 OH2 OT -0.834000 15.9994 0 + 33949 TIP3 3228 TIP3 H1 HT 0.417000 1.00800 0 + 33950 TIP3 3228 TIP3 H2 HT 0.417000 1.00800 0 + 33951 TIP3 3229 TIP3 OH2 OT -0.834000 15.9994 0 + 33952 TIP3 3229 TIP3 H1 HT 0.417000 1.00800 0 + 33953 TIP3 3229 TIP3 H2 HT 0.417000 1.00800 0 + 33954 TIP3 3230 TIP3 OH2 OT -0.834000 15.9994 0 + 33955 TIP3 3230 TIP3 H1 HT 0.417000 1.00800 0 + 33956 TIP3 3230 TIP3 H2 HT 0.417000 1.00800 0 + 33957 TIP3 3231 TIP3 OH2 OT -0.834000 15.9994 0 + 33958 TIP3 3231 TIP3 H1 HT 0.417000 1.00800 0 + 33959 TIP3 3231 TIP3 H2 HT 0.417000 1.00800 0 + 33960 TIP3 3232 TIP3 OH2 OT -0.834000 15.9994 0 + 33961 TIP3 3232 TIP3 H1 HT 0.417000 1.00800 0 + 33962 TIP3 3232 TIP3 H2 HT 0.417000 1.00800 0 + 33963 TIP3 3233 TIP3 OH2 OT -0.834000 15.9994 0 + 33964 TIP3 3233 TIP3 H1 HT 0.417000 1.00800 0 + 33965 TIP3 3233 TIP3 H2 HT 0.417000 1.00800 0 + 33966 TIP3 3234 TIP3 OH2 OT -0.834000 15.9994 0 + 33967 TIP3 3234 TIP3 H1 HT 0.417000 1.00800 0 + 33968 TIP3 3234 TIP3 H2 HT 0.417000 1.00800 0 + 33969 TIP3 3235 TIP3 OH2 OT -0.834000 15.9994 0 + 33970 TIP3 3235 TIP3 H1 HT 0.417000 1.00800 0 + 33971 TIP3 3235 TIP3 H2 HT 0.417000 1.00800 0 + 33972 TIP3 3236 TIP3 OH2 OT -0.834000 15.9994 0 + 33973 TIP3 3236 TIP3 H1 HT 0.417000 1.00800 0 + 33974 TIP3 3236 TIP3 H2 HT 0.417000 1.00800 0 + 33975 TIP3 3237 TIP3 OH2 OT -0.834000 15.9994 0 + 33976 TIP3 3237 TIP3 H1 HT 0.417000 1.00800 0 + 33977 TIP3 3237 TIP3 H2 HT 0.417000 1.00800 0 + 33978 TIP3 3238 TIP3 OH2 OT -0.834000 15.9994 0 + 33979 TIP3 3238 TIP3 H1 HT 0.417000 1.00800 0 + 33980 TIP3 3238 TIP3 H2 HT 0.417000 1.00800 0 + 33981 TIP3 3239 TIP3 OH2 OT -0.834000 15.9994 0 + 33982 TIP3 3239 TIP3 H1 HT 0.417000 1.00800 0 + 33983 TIP3 3239 TIP3 H2 HT 0.417000 1.00800 0 + 33984 TIP3 3240 TIP3 OH2 OT -0.834000 15.9994 0 + 33985 TIP3 3240 TIP3 H1 HT 0.417000 1.00800 0 + 33986 TIP3 3240 TIP3 H2 HT 0.417000 1.00800 0 + 33987 TIP3 3241 TIP3 OH2 OT -0.834000 15.9994 0 + 33988 TIP3 3241 TIP3 H1 HT 0.417000 1.00800 0 + 33989 TIP3 3241 TIP3 H2 HT 0.417000 1.00800 0 + 33990 TIP3 3242 TIP3 OH2 OT -0.834000 15.9994 0 + 33991 TIP3 3242 TIP3 H1 HT 0.417000 1.00800 0 + 33992 TIP3 3242 TIP3 H2 HT 0.417000 1.00800 0 + 33993 TIP3 3243 TIP3 OH2 OT -0.834000 15.9994 0 + 33994 TIP3 3243 TIP3 H1 HT 0.417000 1.00800 0 + 33995 TIP3 3243 TIP3 H2 HT 0.417000 1.00800 0 + 33996 TIP3 3244 TIP3 OH2 OT -0.834000 15.9994 0 + 33997 TIP3 3244 TIP3 H1 HT 0.417000 1.00800 0 + 33998 TIP3 3244 TIP3 H2 HT 0.417000 1.00800 0 + 33999 TIP3 3245 TIP3 OH2 OT -0.834000 15.9994 0 + 34000 TIP3 3245 TIP3 H1 HT 0.417000 1.00800 0 + 34001 TIP3 3245 TIP3 H2 HT 0.417000 1.00800 0 + 34002 TIP3 3246 TIP3 OH2 OT -0.834000 15.9994 0 + 34003 TIP3 3246 TIP3 H1 HT 0.417000 1.00800 0 + 34004 TIP3 3246 TIP3 H2 HT 0.417000 1.00800 0 + 34005 TIP3 3247 TIP3 OH2 OT -0.834000 15.9994 0 + 34006 TIP3 3247 TIP3 H1 HT 0.417000 1.00800 0 + 34007 TIP3 3247 TIP3 H2 HT 0.417000 1.00800 0 + 34008 TIP3 3248 TIP3 OH2 OT -0.834000 15.9994 0 + 34009 TIP3 3248 TIP3 H1 HT 0.417000 1.00800 0 + 34010 TIP3 3248 TIP3 H2 HT 0.417000 1.00800 0 + 34011 TIP3 3249 TIP3 OH2 OT -0.834000 15.9994 0 + 34012 TIP3 3249 TIP3 H1 HT 0.417000 1.00800 0 + 34013 TIP3 3249 TIP3 H2 HT 0.417000 1.00800 0 + 34014 TIP3 3250 TIP3 OH2 OT -0.834000 15.9994 0 + 34015 TIP3 3250 TIP3 H1 HT 0.417000 1.00800 0 + 34016 TIP3 3250 TIP3 H2 HT 0.417000 1.00800 0 + 34017 TIP3 3251 TIP3 OH2 OT -0.834000 15.9994 0 + 34018 TIP3 3251 TIP3 H1 HT 0.417000 1.00800 0 + 34019 TIP3 3251 TIP3 H2 HT 0.417000 1.00800 0 + 34020 TIP3 3252 TIP3 OH2 OT -0.834000 15.9994 0 + 34021 TIP3 3252 TIP3 H1 HT 0.417000 1.00800 0 + 34022 TIP3 3252 TIP3 H2 HT 0.417000 1.00800 0 + 34023 TIP3 3253 TIP3 OH2 OT -0.834000 15.9994 0 + 34024 TIP3 3253 TIP3 H1 HT 0.417000 1.00800 0 + 34025 TIP3 3253 TIP3 H2 HT 0.417000 1.00800 0 + 34026 TIP3 3254 TIP3 OH2 OT -0.834000 15.9994 0 + 34027 TIP3 3254 TIP3 H1 HT 0.417000 1.00800 0 + 34028 TIP3 3254 TIP3 H2 HT 0.417000 1.00800 0 + 34029 TIP3 3255 TIP3 OH2 OT -0.834000 15.9994 0 + 34030 TIP3 3255 TIP3 H1 HT 0.417000 1.00800 0 + 34031 TIP3 3255 TIP3 H2 HT 0.417000 1.00800 0 + 34032 TIP3 3256 TIP3 OH2 OT -0.834000 15.9994 0 + 34033 TIP3 3256 TIP3 H1 HT 0.417000 1.00800 0 + 34034 TIP3 3256 TIP3 H2 HT 0.417000 1.00800 0 + 34035 TIP3 3257 TIP3 OH2 OT -0.834000 15.9994 0 + 34036 TIP3 3257 TIP3 H1 HT 0.417000 1.00800 0 + 34037 TIP3 3257 TIP3 H2 HT 0.417000 1.00800 0 + 34038 TIP3 3258 TIP3 OH2 OT -0.834000 15.9994 0 + 34039 TIP3 3258 TIP3 H1 HT 0.417000 1.00800 0 + 34040 TIP3 3258 TIP3 H2 HT 0.417000 1.00800 0 + 34041 TIP3 3259 TIP3 OH2 OT -0.834000 15.9994 0 + 34042 TIP3 3259 TIP3 H1 HT 0.417000 1.00800 0 + 34043 TIP3 3259 TIP3 H2 HT 0.417000 1.00800 0 + 34044 TIP3 3260 TIP3 OH2 OT -0.834000 15.9994 0 + 34045 TIP3 3260 TIP3 H1 HT 0.417000 1.00800 0 + 34046 TIP3 3260 TIP3 H2 HT 0.417000 1.00800 0 + 34047 TIP3 3261 TIP3 OH2 OT -0.834000 15.9994 0 + 34048 TIP3 3261 TIP3 H1 HT 0.417000 1.00800 0 + 34049 TIP3 3261 TIP3 H2 HT 0.417000 1.00800 0 + 34050 TIP3 3262 TIP3 OH2 OT -0.834000 15.9994 0 + 34051 TIP3 3262 TIP3 H1 HT 0.417000 1.00800 0 + 34052 TIP3 3262 TIP3 H2 HT 0.417000 1.00800 0 + 34053 TIP3 3263 TIP3 OH2 OT -0.834000 15.9994 0 + 34054 TIP3 3263 TIP3 H1 HT 0.417000 1.00800 0 + 34055 TIP3 3263 TIP3 H2 HT 0.417000 1.00800 0 + 34056 TIP3 3264 TIP3 OH2 OT -0.834000 15.9994 0 + 34057 TIP3 3264 TIP3 H1 HT 0.417000 1.00800 0 + 34058 TIP3 3264 TIP3 H2 HT 0.417000 1.00800 0 + 34059 TIP3 3265 TIP3 OH2 OT -0.834000 15.9994 0 + 34060 TIP3 3265 TIP3 H1 HT 0.417000 1.00800 0 + 34061 TIP3 3265 TIP3 H2 HT 0.417000 1.00800 0 + 34062 TIP3 3266 TIP3 OH2 OT -0.834000 15.9994 0 + 34063 TIP3 3266 TIP3 H1 HT 0.417000 1.00800 0 + 34064 TIP3 3266 TIP3 H2 HT 0.417000 1.00800 0 + 34065 TIP3 3267 TIP3 OH2 OT -0.834000 15.9994 0 + 34066 TIP3 3267 TIP3 H1 HT 0.417000 1.00800 0 + 34067 TIP3 3267 TIP3 H2 HT 0.417000 1.00800 0 + 34068 TIP3 3268 TIP3 OH2 OT -0.834000 15.9994 0 + 34069 TIP3 3268 TIP3 H1 HT 0.417000 1.00800 0 + 34070 TIP3 3268 TIP3 H2 HT 0.417000 1.00800 0 + 34071 TIP3 3269 TIP3 OH2 OT -0.834000 15.9994 0 + 34072 TIP3 3269 TIP3 H1 HT 0.417000 1.00800 0 + 34073 TIP3 3269 TIP3 H2 HT 0.417000 1.00800 0 + 34074 TIP3 3270 TIP3 OH2 OT -0.834000 15.9994 0 + 34075 TIP3 3270 TIP3 H1 HT 0.417000 1.00800 0 + 34076 TIP3 3270 TIP3 H2 HT 0.417000 1.00800 0 + 34077 TIP3 3271 TIP3 OH2 OT -0.834000 15.9994 0 + 34078 TIP3 3271 TIP3 H1 HT 0.417000 1.00800 0 + 34079 TIP3 3271 TIP3 H2 HT 0.417000 1.00800 0 + 34080 TIP3 3272 TIP3 OH2 OT -0.834000 15.9994 0 + 34081 TIP3 3272 TIP3 H1 HT 0.417000 1.00800 0 + 34082 TIP3 3272 TIP3 H2 HT 0.417000 1.00800 0 + 34083 TIP3 3273 TIP3 OH2 OT -0.834000 15.9994 0 + 34084 TIP3 3273 TIP3 H1 HT 0.417000 1.00800 0 + 34085 TIP3 3273 TIP3 H2 HT 0.417000 1.00800 0 + 34086 TIP3 3274 TIP3 OH2 OT -0.834000 15.9994 0 + 34087 TIP3 3274 TIP3 H1 HT 0.417000 1.00800 0 + 34088 TIP3 3274 TIP3 H2 HT 0.417000 1.00800 0 + 34089 TIP3 3275 TIP3 OH2 OT -0.834000 15.9994 0 + 34090 TIP3 3275 TIP3 H1 HT 0.417000 1.00800 0 + 34091 TIP3 3275 TIP3 H2 HT 0.417000 1.00800 0 + 34092 TIP3 3276 TIP3 OH2 OT -0.834000 15.9994 0 + 34093 TIP3 3276 TIP3 H1 HT 0.417000 1.00800 0 + 34094 TIP3 3276 TIP3 H2 HT 0.417000 1.00800 0 + 34095 TIP3 3277 TIP3 OH2 OT -0.834000 15.9994 0 + 34096 TIP3 3277 TIP3 H1 HT 0.417000 1.00800 0 + 34097 TIP3 3277 TIP3 H2 HT 0.417000 1.00800 0 + 34098 TIP3 3278 TIP3 OH2 OT -0.834000 15.9994 0 + 34099 TIP3 3278 TIP3 H1 HT 0.417000 1.00800 0 + 34100 TIP3 3278 TIP3 H2 HT 0.417000 1.00800 0 + 34101 TIP3 3279 TIP3 OH2 OT -0.834000 15.9994 0 + 34102 TIP3 3279 TIP3 H1 HT 0.417000 1.00800 0 + 34103 TIP3 3279 TIP3 H2 HT 0.417000 1.00800 0 + 34104 TIP3 3280 TIP3 OH2 OT -0.834000 15.9994 0 + 34105 TIP3 3280 TIP3 H1 HT 0.417000 1.00800 0 + 34106 TIP3 3280 TIP3 H2 HT 0.417000 1.00800 0 + 34107 TIP3 3281 TIP3 OH2 OT -0.834000 15.9994 0 + 34108 TIP3 3281 TIP3 H1 HT 0.417000 1.00800 0 + 34109 TIP3 3281 TIP3 H2 HT 0.417000 1.00800 0 + 34110 TIP3 3282 TIP3 OH2 OT -0.834000 15.9994 0 + 34111 TIP3 3282 TIP3 H1 HT 0.417000 1.00800 0 + 34112 TIP3 3282 TIP3 H2 HT 0.417000 1.00800 0 + 34113 TIP3 3283 TIP3 OH2 OT -0.834000 15.9994 0 + 34114 TIP3 3283 TIP3 H1 HT 0.417000 1.00800 0 + 34115 TIP3 3283 TIP3 H2 HT 0.417000 1.00800 0 + 34116 TIP3 3284 TIP3 OH2 OT -0.834000 15.9994 0 + 34117 TIP3 3284 TIP3 H1 HT 0.417000 1.00800 0 + 34118 TIP3 3284 TIP3 H2 HT 0.417000 1.00800 0 + 34119 TIP3 3285 TIP3 OH2 OT -0.834000 15.9994 0 + 34120 TIP3 3285 TIP3 H1 HT 0.417000 1.00800 0 + 34121 TIP3 3285 TIP3 H2 HT 0.417000 1.00800 0 + 34122 TIP3 3286 TIP3 OH2 OT -0.834000 15.9994 0 + 34123 TIP3 3286 TIP3 H1 HT 0.417000 1.00800 0 + 34124 TIP3 3286 TIP3 H2 HT 0.417000 1.00800 0 + 34125 TIP3 3287 TIP3 OH2 OT -0.834000 15.9994 0 + 34126 TIP3 3287 TIP3 H1 HT 0.417000 1.00800 0 + 34127 TIP3 3287 TIP3 H2 HT 0.417000 1.00800 0 + 34128 TIP3 3288 TIP3 OH2 OT -0.834000 15.9994 0 + 34129 TIP3 3288 TIP3 H1 HT 0.417000 1.00800 0 + 34130 TIP3 3288 TIP3 H2 HT 0.417000 1.00800 0 + 34131 TIP3 3289 TIP3 OH2 OT -0.834000 15.9994 0 + 34132 TIP3 3289 TIP3 H1 HT 0.417000 1.00800 0 + 34133 TIP3 3289 TIP3 H2 HT 0.417000 1.00800 0 + 34134 TIP3 3290 TIP3 OH2 OT -0.834000 15.9994 0 + 34135 TIP3 3290 TIP3 H1 HT 0.417000 1.00800 0 + 34136 TIP3 3290 TIP3 H2 HT 0.417000 1.00800 0 + 34137 TIP3 3291 TIP3 OH2 OT -0.834000 15.9994 0 + 34138 TIP3 3291 TIP3 H1 HT 0.417000 1.00800 0 + 34139 TIP3 3291 TIP3 H2 HT 0.417000 1.00800 0 + 34140 TIP3 3292 TIP3 OH2 OT -0.834000 15.9994 0 + 34141 TIP3 3292 TIP3 H1 HT 0.417000 1.00800 0 + 34142 TIP3 3292 TIP3 H2 HT 0.417000 1.00800 0 + 34143 TIP3 3293 TIP3 OH2 OT -0.834000 15.9994 0 + 34144 TIP3 3293 TIP3 H1 HT 0.417000 1.00800 0 + 34145 TIP3 3293 TIP3 H2 HT 0.417000 1.00800 0 + 34146 TIP3 3294 TIP3 OH2 OT -0.834000 15.9994 0 + 34147 TIP3 3294 TIP3 H1 HT 0.417000 1.00800 0 + 34148 TIP3 3294 TIP3 H2 HT 0.417000 1.00800 0 + 34149 TIP3 3295 TIP3 OH2 OT -0.834000 15.9994 0 + 34150 TIP3 3295 TIP3 H1 HT 0.417000 1.00800 0 + 34151 TIP3 3295 TIP3 H2 HT 0.417000 1.00800 0 + 34152 TIP3 3296 TIP3 OH2 OT -0.834000 15.9994 0 + 34153 TIP3 3296 TIP3 H1 HT 0.417000 1.00800 0 + 34154 TIP3 3296 TIP3 H2 HT 0.417000 1.00800 0 + 34155 TIP3 3297 TIP3 OH2 OT -0.834000 15.9994 0 + 34156 TIP3 3297 TIP3 H1 HT 0.417000 1.00800 0 + 34157 TIP3 3297 TIP3 H2 HT 0.417000 1.00800 0 + 34158 TIP3 3298 TIP3 OH2 OT -0.834000 15.9994 0 + 34159 TIP3 3298 TIP3 H1 HT 0.417000 1.00800 0 + 34160 TIP3 3298 TIP3 H2 HT 0.417000 1.00800 0 + 34161 TIP3 3299 TIP3 OH2 OT -0.834000 15.9994 0 + 34162 TIP3 3299 TIP3 H1 HT 0.417000 1.00800 0 + 34163 TIP3 3299 TIP3 H2 HT 0.417000 1.00800 0 + 34164 TIP3 3300 TIP3 OH2 OT -0.834000 15.9994 0 + 34165 TIP3 3300 TIP3 H1 HT 0.417000 1.00800 0 + 34166 TIP3 3300 TIP3 H2 HT 0.417000 1.00800 0 + 34167 TIP3 3301 TIP3 OH2 OT -0.834000 15.9994 0 + 34168 TIP3 3301 TIP3 H1 HT 0.417000 1.00800 0 + 34169 TIP3 3301 TIP3 H2 HT 0.417000 1.00800 0 + 34170 TIP3 3302 TIP3 OH2 OT -0.834000 15.9994 0 + 34171 TIP3 3302 TIP3 H1 HT 0.417000 1.00800 0 + 34172 TIP3 3302 TIP3 H2 HT 0.417000 1.00800 0 + 34173 TIP3 3303 TIP3 OH2 OT -0.834000 15.9994 0 + 34174 TIP3 3303 TIP3 H1 HT 0.417000 1.00800 0 + 34175 TIP3 3303 TIP3 H2 HT 0.417000 1.00800 0 + 34176 TIP3 3304 TIP3 OH2 OT -0.834000 15.9994 0 + 34177 TIP3 3304 TIP3 H1 HT 0.417000 1.00800 0 + 34178 TIP3 3304 TIP3 H2 HT 0.417000 1.00800 0 + 34179 TIP3 3305 TIP3 OH2 OT -0.834000 15.9994 0 + 34180 TIP3 3305 TIP3 H1 HT 0.417000 1.00800 0 + 34181 TIP3 3305 TIP3 H2 HT 0.417000 1.00800 0 + 34182 TIP3 3306 TIP3 OH2 OT -0.834000 15.9994 0 + 34183 TIP3 3306 TIP3 H1 HT 0.417000 1.00800 0 + 34184 TIP3 3306 TIP3 H2 HT 0.417000 1.00800 0 + 34185 TIP3 3307 TIP3 OH2 OT -0.834000 15.9994 0 + 34186 TIP3 3307 TIP3 H1 HT 0.417000 1.00800 0 + 34187 TIP3 3307 TIP3 H2 HT 0.417000 1.00800 0 + 34188 TIP3 3308 TIP3 OH2 OT -0.834000 15.9994 0 + 34189 TIP3 3308 TIP3 H1 HT 0.417000 1.00800 0 + 34190 TIP3 3308 TIP3 H2 HT 0.417000 1.00800 0 + 34191 TIP3 3309 TIP3 OH2 OT -0.834000 15.9994 0 + 34192 TIP3 3309 TIP3 H1 HT 0.417000 1.00800 0 + 34193 TIP3 3309 TIP3 H2 HT 0.417000 1.00800 0 + 34194 TIP3 3310 TIP3 OH2 OT -0.834000 15.9994 0 + 34195 TIP3 3310 TIP3 H1 HT 0.417000 1.00800 0 + 34196 TIP3 3310 TIP3 H2 HT 0.417000 1.00800 0 + 34197 TIP3 3311 TIP3 OH2 OT -0.834000 15.9994 0 + 34198 TIP3 3311 TIP3 H1 HT 0.417000 1.00800 0 + 34199 TIP3 3311 TIP3 H2 HT 0.417000 1.00800 0 + 34200 TIP3 3312 TIP3 OH2 OT -0.834000 15.9994 0 + 34201 TIP3 3312 TIP3 H1 HT 0.417000 1.00800 0 + 34202 TIP3 3312 TIP3 H2 HT 0.417000 1.00800 0 + 34203 TIP3 3313 TIP3 OH2 OT -0.834000 15.9994 0 + 34204 TIP3 3313 TIP3 H1 HT 0.417000 1.00800 0 + 34205 TIP3 3313 TIP3 H2 HT 0.417000 1.00800 0 + 34206 TIP3 3314 TIP3 OH2 OT -0.834000 15.9994 0 + 34207 TIP3 3314 TIP3 H1 HT 0.417000 1.00800 0 + 34208 TIP3 3314 TIP3 H2 HT 0.417000 1.00800 0 + 34209 TIP3 3315 TIP3 OH2 OT -0.834000 15.9994 0 + 34210 TIP3 3315 TIP3 H1 HT 0.417000 1.00800 0 + 34211 TIP3 3315 TIP3 H2 HT 0.417000 1.00800 0 + 34212 TIP3 3316 TIP3 OH2 OT -0.834000 15.9994 0 + 34213 TIP3 3316 TIP3 H1 HT 0.417000 1.00800 0 + 34214 TIP3 3316 TIP3 H2 HT 0.417000 1.00800 0 + 34215 TIP3 3317 TIP3 OH2 OT -0.834000 15.9994 0 + 34216 TIP3 3317 TIP3 H1 HT 0.417000 1.00800 0 + 34217 TIP3 3317 TIP3 H2 HT 0.417000 1.00800 0 + 34218 TIP3 3318 TIP3 OH2 OT -0.834000 15.9994 0 + 34219 TIP3 3318 TIP3 H1 HT 0.417000 1.00800 0 + 34220 TIP3 3318 TIP3 H2 HT 0.417000 1.00800 0 + 34221 TIP3 3319 TIP3 OH2 OT -0.834000 15.9994 0 + 34222 TIP3 3319 TIP3 H1 HT 0.417000 1.00800 0 + 34223 TIP3 3319 TIP3 H2 HT 0.417000 1.00800 0 + 34224 TIP3 3320 TIP3 OH2 OT -0.834000 15.9994 0 + 34225 TIP3 3320 TIP3 H1 HT 0.417000 1.00800 0 + 34226 TIP3 3320 TIP3 H2 HT 0.417000 1.00800 0 + 34227 TIP3 3321 TIP3 OH2 OT -0.834000 15.9994 0 + 34228 TIP3 3321 TIP3 H1 HT 0.417000 1.00800 0 + 34229 TIP3 3321 TIP3 H2 HT 0.417000 1.00800 0 + 34230 TIP3 3322 TIP3 OH2 OT -0.834000 15.9994 0 + 34231 TIP3 3322 TIP3 H1 HT 0.417000 1.00800 0 + 34232 TIP3 3322 TIP3 H2 HT 0.417000 1.00800 0 + 34233 TIP3 3323 TIP3 OH2 OT -0.834000 15.9994 0 + 34234 TIP3 3323 TIP3 H1 HT 0.417000 1.00800 0 + 34235 TIP3 3323 TIP3 H2 HT 0.417000 1.00800 0 + 34236 TIP3 3324 TIP3 OH2 OT -0.834000 15.9994 0 + 34237 TIP3 3324 TIP3 H1 HT 0.417000 1.00800 0 + 34238 TIP3 3324 TIP3 H2 HT 0.417000 1.00800 0 + 34239 TIP3 3325 TIP3 OH2 OT -0.834000 15.9994 0 + 34240 TIP3 3325 TIP3 H1 HT 0.417000 1.00800 0 + 34241 TIP3 3325 TIP3 H2 HT 0.417000 1.00800 0 + 34242 TIP3 3326 TIP3 OH2 OT -0.834000 15.9994 0 + 34243 TIP3 3326 TIP3 H1 HT 0.417000 1.00800 0 + 34244 TIP3 3326 TIP3 H2 HT 0.417000 1.00800 0 + 34245 TIP3 3327 TIP3 OH2 OT -0.834000 15.9994 0 + 34246 TIP3 3327 TIP3 H1 HT 0.417000 1.00800 0 + 34247 TIP3 3327 TIP3 H2 HT 0.417000 1.00800 0 + 34248 TIP3 3328 TIP3 OH2 OT -0.834000 15.9994 0 + 34249 TIP3 3328 TIP3 H1 HT 0.417000 1.00800 0 + 34250 TIP3 3328 TIP3 H2 HT 0.417000 1.00800 0 + 34251 TIP3 3329 TIP3 OH2 OT -0.834000 15.9994 0 + 34252 TIP3 3329 TIP3 H1 HT 0.417000 1.00800 0 + 34253 TIP3 3329 TIP3 H2 HT 0.417000 1.00800 0 + 34254 TIP3 3330 TIP3 OH2 OT -0.834000 15.9994 0 + 34255 TIP3 3330 TIP3 H1 HT 0.417000 1.00800 0 + 34256 TIP3 3330 TIP3 H2 HT 0.417000 1.00800 0 + 34257 TIP3 3331 TIP3 OH2 OT -0.834000 15.9994 0 + 34258 TIP3 3331 TIP3 H1 HT 0.417000 1.00800 0 + 34259 TIP3 3331 TIP3 H2 HT 0.417000 1.00800 0 + 34260 TIP3 3332 TIP3 OH2 OT -0.834000 15.9994 0 + 34261 TIP3 3332 TIP3 H1 HT 0.417000 1.00800 0 + 34262 TIP3 3332 TIP3 H2 HT 0.417000 1.00800 0 + 34263 TIP3 3333 TIP3 OH2 OT -0.834000 15.9994 0 + 34264 TIP3 3333 TIP3 H1 HT 0.417000 1.00800 0 + 34265 TIP3 3333 TIP3 H2 HT 0.417000 1.00800 0 + 34266 TIP3 3334 TIP3 OH2 OT -0.834000 15.9994 0 + 34267 TIP3 3334 TIP3 H1 HT 0.417000 1.00800 0 + 34268 TIP3 3334 TIP3 H2 HT 0.417000 1.00800 0 + 34269 TIP3 3335 TIP3 OH2 OT -0.834000 15.9994 0 + 34270 TIP3 3335 TIP3 H1 HT 0.417000 1.00800 0 + 34271 TIP3 3335 TIP3 H2 HT 0.417000 1.00800 0 + 34272 TIP3 3336 TIP3 OH2 OT -0.834000 15.9994 0 + 34273 TIP3 3336 TIP3 H1 HT 0.417000 1.00800 0 + 34274 TIP3 3336 TIP3 H2 HT 0.417000 1.00800 0 + 34275 TIP3 3337 TIP3 OH2 OT -0.834000 15.9994 0 + 34276 TIP3 3337 TIP3 H1 HT 0.417000 1.00800 0 + 34277 TIP3 3337 TIP3 H2 HT 0.417000 1.00800 0 + 34278 TIP3 3338 TIP3 OH2 OT -0.834000 15.9994 0 + 34279 TIP3 3338 TIP3 H1 HT 0.417000 1.00800 0 + 34280 TIP3 3338 TIP3 H2 HT 0.417000 1.00800 0 + 34281 TIP3 3339 TIP3 OH2 OT -0.834000 15.9994 0 + 34282 TIP3 3339 TIP3 H1 HT 0.417000 1.00800 0 + 34283 TIP3 3339 TIP3 H2 HT 0.417000 1.00800 0 + 34284 TIP3 3340 TIP3 OH2 OT -0.834000 15.9994 0 + 34285 TIP3 3340 TIP3 H1 HT 0.417000 1.00800 0 + 34286 TIP3 3340 TIP3 H2 HT 0.417000 1.00800 0 + 34287 TIP3 3341 TIP3 OH2 OT -0.834000 15.9994 0 + 34288 TIP3 3341 TIP3 H1 HT 0.417000 1.00800 0 + 34289 TIP3 3341 TIP3 H2 HT 0.417000 1.00800 0 + 34290 TIP3 3342 TIP3 OH2 OT -0.834000 15.9994 0 + 34291 TIP3 3342 TIP3 H1 HT 0.417000 1.00800 0 + 34292 TIP3 3342 TIP3 H2 HT 0.417000 1.00800 0 + 34293 TIP3 3343 TIP3 OH2 OT -0.834000 15.9994 0 + 34294 TIP3 3343 TIP3 H1 HT 0.417000 1.00800 0 + 34295 TIP3 3343 TIP3 H2 HT 0.417000 1.00800 0 + 34296 TIP3 3344 TIP3 OH2 OT -0.834000 15.9994 0 + 34297 TIP3 3344 TIP3 H1 HT 0.417000 1.00800 0 + 34298 TIP3 3344 TIP3 H2 HT 0.417000 1.00800 0 + 34299 TIP3 3345 TIP3 OH2 OT -0.834000 15.9994 0 + 34300 TIP3 3345 TIP3 H1 HT 0.417000 1.00800 0 + 34301 TIP3 3345 TIP3 H2 HT 0.417000 1.00800 0 + 34302 TIP3 3346 TIP3 OH2 OT -0.834000 15.9994 0 + 34303 TIP3 3346 TIP3 H1 HT 0.417000 1.00800 0 + 34304 TIP3 3346 TIP3 H2 HT 0.417000 1.00800 0 + 34305 TIP3 3347 TIP3 OH2 OT -0.834000 15.9994 0 + 34306 TIP3 3347 TIP3 H1 HT 0.417000 1.00800 0 + 34307 TIP3 3347 TIP3 H2 HT 0.417000 1.00800 0 + 34308 TIP3 3348 TIP3 OH2 OT -0.834000 15.9994 0 + 34309 TIP3 3348 TIP3 H1 HT 0.417000 1.00800 0 + 34310 TIP3 3348 TIP3 H2 HT 0.417000 1.00800 0 + 34311 TIP3 3349 TIP3 OH2 OT -0.834000 15.9994 0 + 34312 TIP3 3349 TIP3 H1 HT 0.417000 1.00800 0 + 34313 TIP3 3349 TIP3 H2 HT 0.417000 1.00800 0 + 34314 TIP3 3350 TIP3 OH2 OT -0.834000 15.9994 0 + 34315 TIP3 3350 TIP3 H1 HT 0.417000 1.00800 0 + 34316 TIP3 3350 TIP3 H2 HT 0.417000 1.00800 0 + 34317 TIP3 3351 TIP3 OH2 OT -0.834000 15.9994 0 + 34318 TIP3 3351 TIP3 H1 HT 0.417000 1.00800 0 + 34319 TIP3 3351 TIP3 H2 HT 0.417000 1.00800 0 + 34320 TIP3 3352 TIP3 OH2 OT -0.834000 15.9994 0 + 34321 TIP3 3352 TIP3 H1 HT 0.417000 1.00800 0 + 34322 TIP3 3352 TIP3 H2 HT 0.417000 1.00800 0 + 34323 TIP3 3353 TIP3 OH2 OT -0.834000 15.9994 0 + 34324 TIP3 3353 TIP3 H1 HT 0.417000 1.00800 0 + 34325 TIP3 3353 TIP3 H2 HT 0.417000 1.00800 0 + 34326 TIP3 3354 TIP3 OH2 OT -0.834000 15.9994 0 + 34327 TIP3 3354 TIP3 H1 HT 0.417000 1.00800 0 + 34328 TIP3 3354 TIP3 H2 HT 0.417000 1.00800 0 + 34329 TIP3 3355 TIP3 OH2 OT -0.834000 15.9994 0 + 34330 TIP3 3355 TIP3 H1 HT 0.417000 1.00800 0 + 34331 TIP3 3355 TIP3 H2 HT 0.417000 1.00800 0 + 34332 TIP3 3356 TIP3 OH2 OT -0.834000 15.9994 0 + 34333 TIP3 3356 TIP3 H1 HT 0.417000 1.00800 0 + 34334 TIP3 3356 TIP3 H2 HT 0.417000 1.00800 0 + 34335 TIP3 3357 TIP3 OH2 OT -0.834000 15.9994 0 + 34336 TIP3 3357 TIP3 H1 HT 0.417000 1.00800 0 + 34337 TIP3 3357 TIP3 H2 HT 0.417000 1.00800 0 + 34338 TIP3 3358 TIP3 OH2 OT -0.834000 15.9994 0 + 34339 TIP3 3358 TIP3 H1 HT 0.417000 1.00800 0 + 34340 TIP3 3358 TIP3 H2 HT 0.417000 1.00800 0 + 34341 TIP3 3359 TIP3 OH2 OT -0.834000 15.9994 0 + 34342 TIP3 3359 TIP3 H1 HT 0.417000 1.00800 0 + 34343 TIP3 3359 TIP3 H2 HT 0.417000 1.00800 0 + 34344 TIP3 3360 TIP3 OH2 OT -0.834000 15.9994 0 + 34345 TIP3 3360 TIP3 H1 HT 0.417000 1.00800 0 + 34346 TIP3 3360 TIP3 H2 HT 0.417000 1.00800 0 + 34347 TIP3 3361 TIP3 OH2 OT -0.834000 15.9994 0 + 34348 TIP3 3361 TIP3 H1 HT 0.417000 1.00800 0 + 34349 TIP3 3361 TIP3 H2 HT 0.417000 1.00800 0 + 34350 TIP3 3362 TIP3 OH2 OT -0.834000 15.9994 0 + 34351 TIP3 3362 TIP3 H1 HT 0.417000 1.00800 0 + 34352 TIP3 3362 TIP3 H2 HT 0.417000 1.00800 0 + 34353 TIP3 3363 TIP3 OH2 OT -0.834000 15.9994 0 + 34354 TIP3 3363 TIP3 H1 HT 0.417000 1.00800 0 + 34355 TIP3 3363 TIP3 H2 HT 0.417000 1.00800 0 + 34356 TIP3 3364 TIP3 OH2 OT -0.834000 15.9994 0 + 34357 TIP3 3364 TIP3 H1 HT 0.417000 1.00800 0 + 34358 TIP3 3364 TIP3 H2 HT 0.417000 1.00800 0 + 34359 TIP3 3365 TIP3 OH2 OT -0.834000 15.9994 0 + 34360 TIP3 3365 TIP3 H1 HT 0.417000 1.00800 0 + 34361 TIP3 3365 TIP3 H2 HT 0.417000 1.00800 0 + 34362 TIP3 3366 TIP3 OH2 OT -0.834000 15.9994 0 + 34363 TIP3 3366 TIP3 H1 HT 0.417000 1.00800 0 + 34364 TIP3 3366 TIP3 H2 HT 0.417000 1.00800 0 + 34365 TIP3 3367 TIP3 OH2 OT -0.834000 15.9994 0 + 34366 TIP3 3367 TIP3 H1 HT 0.417000 1.00800 0 + 34367 TIP3 3367 TIP3 H2 HT 0.417000 1.00800 0 + 34368 TIP3 3368 TIP3 OH2 OT -0.834000 15.9994 0 + 34369 TIP3 3368 TIP3 H1 HT 0.417000 1.00800 0 + 34370 TIP3 3368 TIP3 H2 HT 0.417000 1.00800 0 + 34371 TIP3 3369 TIP3 OH2 OT -0.834000 15.9994 0 + 34372 TIP3 3369 TIP3 H1 HT 0.417000 1.00800 0 + 34373 TIP3 3369 TIP3 H2 HT 0.417000 1.00800 0 + 34374 TIP3 3370 TIP3 OH2 OT -0.834000 15.9994 0 + 34375 TIP3 3370 TIP3 H1 HT 0.417000 1.00800 0 + 34376 TIP3 3370 TIP3 H2 HT 0.417000 1.00800 0 + 34377 TIP3 3371 TIP3 OH2 OT -0.834000 15.9994 0 + 34378 TIP3 3371 TIP3 H1 HT 0.417000 1.00800 0 + 34379 TIP3 3371 TIP3 H2 HT 0.417000 1.00800 0 + 34380 TIP3 3372 TIP3 OH2 OT -0.834000 15.9994 0 + 34381 TIP3 3372 TIP3 H1 HT 0.417000 1.00800 0 + 34382 TIP3 3372 TIP3 H2 HT 0.417000 1.00800 0 + 34383 TIP3 3373 TIP3 OH2 OT -0.834000 15.9994 0 + 34384 TIP3 3373 TIP3 H1 HT 0.417000 1.00800 0 + 34385 TIP3 3373 TIP3 H2 HT 0.417000 1.00800 0 + 34386 TIP3 3374 TIP3 OH2 OT -0.834000 15.9994 0 + 34387 TIP3 3374 TIP3 H1 HT 0.417000 1.00800 0 + 34388 TIP3 3374 TIP3 H2 HT 0.417000 1.00800 0 + 34389 TIP3 3375 TIP3 OH2 OT -0.834000 15.9994 0 + 34390 TIP3 3375 TIP3 H1 HT 0.417000 1.00800 0 + 34391 TIP3 3375 TIP3 H2 HT 0.417000 1.00800 0 + 34392 TIP3 3376 TIP3 OH2 OT -0.834000 15.9994 0 + 34393 TIP3 3376 TIP3 H1 HT 0.417000 1.00800 0 + 34394 TIP3 3376 TIP3 H2 HT 0.417000 1.00800 0 + 34395 TIP3 3377 TIP3 OH2 OT -0.834000 15.9994 0 + 34396 TIP3 3377 TIP3 H1 HT 0.417000 1.00800 0 + 34397 TIP3 3377 TIP3 H2 HT 0.417000 1.00800 0 + 34398 TIP3 3378 TIP3 OH2 OT -0.834000 15.9994 0 + 34399 TIP3 3378 TIP3 H1 HT 0.417000 1.00800 0 + 34400 TIP3 3378 TIP3 H2 HT 0.417000 1.00800 0 + 34401 TIP3 3379 TIP3 OH2 OT -0.834000 15.9994 0 + 34402 TIP3 3379 TIP3 H1 HT 0.417000 1.00800 0 + 34403 TIP3 3379 TIP3 H2 HT 0.417000 1.00800 0 + 34404 TIP3 3380 TIP3 OH2 OT -0.834000 15.9994 0 + 34405 TIP3 3380 TIP3 H1 HT 0.417000 1.00800 0 + 34406 TIP3 3380 TIP3 H2 HT 0.417000 1.00800 0 + 34407 TIP3 3381 TIP3 OH2 OT -0.834000 15.9994 0 + 34408 TIP3 3381 TIP3 H1 HT 0.417000 1.00800 0 + 34409 TIP3 3381 TIP3 H2 HT 0.417000 1.00800 0 + 34410 TIP3 3382 TIP3 OH2 OT -0.834000 15.9994 0 + 34411 TIP3 3382 TIP3 H1 HT 0.417000 1.00800 0 + 34412 TIP3 3382 TIP3 H2 HT 0.417000 1.00800 0 + 34413 TIP3 3383 TIP3 OH2 OT -0.834000 15.9994 0 + 34414 TIP3 3383 TIP3 H1 HT 0.417000 1.00800 0 + 34415 TIP3 3383 TIP3 H2 HT 0.417000 1.00800 0 + 34416 TIP3 3384 TIP3 OH2 OT -0.834000 15.9994 0 + 34417 TIP3 3384 TIP3 H1 HT 0.417000 1.00800 0 + 34418 TIP3 3384 TIP3 H2 HT 0.417000 1.00800 0 + 34419 TIP3 3385 TIP3 OH2 OT -0.834000 15.9994 0 + 34420 TIP3 3385 TIP3 H1 HT 0.417000 1.00800 0 + 34421 TIP3 3385 TIP3 H2 HT 0.417000 1.00800 0 + 34422 TIP3 3386 TIP3 OH2 OT -0.834000 15.9994 0 + 34423 TIP3 3386 TIP3 H1 HT 0.417000 1.00800 0 + 34424 TIP3 3386 TIP3 H2 HT 0.417000 1.00800 0 + 34425 TIP3 3387 TIP3 OH2 OT -0.834000 15.9994 0 + 34426 TIP3 3387 TIP3 H1 HT 0.417000 1.00800 0 + 34427 TIP3 3387 TIP3 H2 HT 0.417000 1.00800 0 + 34428 TIP3 3388 TIP3 OH2 OT -0.834000 15.9994 0 + 34429 TIP3 3388 TIP3 H1 HT 0.417000 1.00800 0 + 34430 TIP3 3388 TIP3 H2 HT 0.417000 1.00800 0 + 34431 TIP3 3389 TIP3 OH2 OT -0.834000 15.9994 0 + 34432 TIP3 3389 TIP3 H1 HT 0.417000 1.00800 0 + 34433 TIP3 3389 TIP3 H2 HT 0.417000 1.00800 0 + 34434 TIP3 3390 TIP3 OH2 OT -0.834000 15.9994 0 + 34435 TIP3 3390 TIP3 H1 HT 0.417000 1.00800 0 + 34436 TIP3 3390 TIP3 H2 HT 0.417000 1.00800 0 + 34437 TIP3 3391 TIP3 OH2 OT -0.834000 15.9994 0 + 34438 TIP3 3391 TIP3 H1 HT 0.417000 1.00800 0 + 34439 TIP3 3391 TIP3 H2 HT 0.417000 1.00800 0 + 34440 TIP3 3392 TIP3 OH2 OT -0.834000 15.9994 0 + 34441 TIP3 3392 TIP3 H1 HT 0.417000 1.00800 0 + 34442 TIP3 3392 TIP3 H2 HT 0.417000 1.00800 0 + 34443 TIP3 3393 TIP3 OH2 OT -0.834000 15.9994 0 + 34444 TIP3 3393 TIP3 H1 HT 0.417000 1.00800 0 + 34445 TIP3 3393 TIP3 H2 HT 0.417000 1.00800 0 + 34446 TIP3 3394 TIP3 OH2 OT -0.834000 15.9994 0 + 34447 TIP3 3394 TIP3 H1 HT 0.417000 1.00800 0 + 34448 TIP3 3394 TIP3 H2 HT 0.417000 1.00800 0 + 34449 TIP3 3395 TIP3 OH2 OT -0.834000 15.9994 0 + 34450 TIP3 3395 TIP3 H1 HT 0.417000 1.00800 0 + 34451 TIP3 3395 TIP3 H2 HT 0.417000 1.00800 0 + 34452 TIP3 3396 TIP3 OH2 OT -0.834000 15.9994 0 + 34453 TIP3 3396 TIP3 H1 HT 0.417000 1.00800 0 + 34454 TIP3 3396 TIP3 H2 HT 0.417000 1.00800 0 + 34455 TIP3 3397 TIP3 OH2 OT -0.834000 15.9994 0 + 34456 TIP3 3397 TIP3 H1 HT 0.417000 1.00800 0 + 34457 TIP3 3397 TIP3 H2 HT 0.417000 1.00800 0 + 34458 TIP3 3398 TIP3 OH2 OT -0.834000 15.9994 0 + 34459 TIP3 3398 TIP3 H1 HT 0.417000 1.00800 0 + 34460 TIP3 3398 TIP3 H2 HT 0.417000 1.00800 0 + 34461 TIP3 3399 TIP3 OH2 OT -0.834000 15.9994 0 + 34462 TIP3 3399 TIP3 H1 HT 0.417000 1.00800 0 + 34463 TIP3 3399 TIP3 H2 HT 0.417000 1.00800 0 + 34464 TIP3 3400 TIP3 OH2 OT -0.834000 15.9994 0 + 34465 TIP3 3400 TIP3 H1 HT 0.417000 1.00800 0 + 34466 TIP3 3400 TIP3 H2 HT 0.417000 1.00800 0 + 34467 TIP3 3401 TIP3 OH2 OT -0.834000 15.9994 0 + 34468 TIP3 3401 TIP3 H1 HT 0.417000 1.00800 0 + 34469 TIP3 3401 TIP3 H2 HT 0.417000 1.00800 0 + 34470 TIP3 3402 TIP3 OH2 OT -0.834000 15.9994 0 + 34471 TIP3 3402 TIP3 H1 HT 0.417000 1.00800 0 + 34472 TIP3 3402 TIP3 H2 HT 0.417000 1.00800 0 + 34473 TIP3 3403 TIP3 OH2 OT -0.834000 15.9994 0 + 34474 TIP3 3403 TIP3 H1 HT 0.417000 1.00800 0 + 34475 TIP3 3403 TIP3 H2 HT 0.417000 1.00800 0 + 34476 TIP3 3404 TIP3 OH2 OT -0.834000 15.9994 0 + 34477 TIP3 3404 TIP3 H1 HT 0.417000 1.00800 0 + 34478 TIP3 3404 TIP3 H2 HT 0.417000 1.00800 0 + 34479 TIP3 3405 TIP3 OH2 OT -0.834000 15.9994 0 + 34480 TIP3 3405 TIP3 H1 HT 0.417000 1.00800 0 + 34481 TIP3 3405 TIP3 H2 HT 0.417000 1.00800 0 + 34482 TIP3 3406 TIP3 OH2 OT -0.834000 15.9994 0 + 34483 TIP3 3406 TIP3 H1 HT 0.417000 1.00800 0 + 34484 TIP3 3406 TIP3 H2 HT 0.417000 1.00800 0 + 34485 TIP3 3407 TIP3 OH2 OT -0.834000 15.9994 0 + 34486 TIP3 3407 TIP3 H1 HT 0.417000 1.00800 0 + 34487 TIP3 3407 TIP3 H2 HT 0.417000 1.00800 0 + 34488 TIP3 3408 TIP3 OH2 OT -0.834000 15.9994 0 + 34489 TIP3 3408 TIP3 H1 HT 0.417000 1.00800 0 + 34490 TIP3 3408 TIP3 H2 HT 0.417000 1.00800 0 + 34491 TIP3 3409 TIP3 OH2 OT -0.834000 15.9994 0 + 34492 TIP3 3409 TIP3 H1 HT 0.417000 1.00800 0 + 34493 TIP3 3409 TIP3 H2 HT 0.417000 1.00800 0 + 34494 TIP3 3410 TIP3 OH2 OT -0.834000 15.9994 0 + 34495 TIP3 3410 TIP3 H1 HT 0.417000 1.00800 0 + 34496 TIP3 3410 TIP3 H2 HT 0.417000 1.00800 0 + 34497 TIP3 3411 TIP3 OH2 OT -0.834000 15.9994 0 + 34498 TIP3 3411 TIP3 H1 HT 0.417000 1.00800 0 + 34499 TIP3 3411 TIP3 H2 HT 0.417000 1.00800 0 + 34500 TIP3 3412 TIP3 OH2 OT -0.834000 15.9994 0 + 34501 TIP3 3412 TIP3 H1 HT 0.417000 1.00800 0 + 34502 TIP3 3412 TIP3 H2 HT 0.417000 1.00800 0 + 34503 TIP3 3413 TIP3 OH2 OT -0.834000 15.9994 0 + 34504 TIP3 3413 TIP3 H1 HT 0.417000 1.00800 0 + 34505 TIP3 3413 TIP3 H2 HT 0.417000 1.00800 0 + 34506 TIP3 3414 TIP3 OH2 OT -0.834000 15.9994 0 + 34507 TIP3 3414 TIP3 H1 HT 0.417000 1.00800 0 + 34508 TIP3 3414 TIP3 H2 HT 0.417000 1.00800 0 + 34509 TIP3 3415 TIP3 OH2 OT -0.834000 15.9994 0 + 34510 TIP3 3415 TIP3 H1 HT 0.417000 1.00800 0 + 34511 TIP3 3415 TIP3 H2 HT 0.417000 1.00800 0 + 34512 TIP3 3416 TIP3 OH2 OT -0.834000 15.9994 0 + 34513 TIP3 3416 TIP3 H1 HT 0.417000 1.00800 0 + 34514 TIP3 3416 TIP3 H2 HT 0.417000 1.00800 0 + 34515 TIP3 3417 TIP3 OH2 OT -0.834000 15.9994 0 + 34516 TIP3 3417 TIP3 H1 HT 0.417000 1.00800 0 + 34517 TIP3 3417 TIP3 H2 HT 0.417000 1.00800 0 + 34518 TIP3 3418 TIP3 OH2 OT -0.834000 15.9994 0 + 34519 TIP3 3418 TIP3 H1 HT 0.417000 1.00800 0 + 34520 TIP3 3418 TIP3 H2 HT 0.417000 1.00800 0 + 34521 TIP3 3419 TIP3 OH2 OT -0.834000 15.9994 0 + 34522 TIP3 3419 TIP3 H1 HT 0.417000 1.00800 0 + 34523 TIP3 3419 TIP3 H2 HT 0.417000 1.00800 0 + 34524 TIP3 3420 TIP3 OH2 OT -0.834000 15.9994 0 + 34525 TIP3 3420 TIP3 H1 HT 0.417000 1.00800 0 + 34526 TIP3 3420 TIP3 H2 HT 0.417000 1.00800 0 + 34527 TIP3 3421 TIP3 OH2 OT -0.834000 15.9994 0 + 34528 TIP3 3421 TIP3 H1 HT 0.417000 1.00800 0 + 34529 TIP3 3421 TIP3 H2 HT 0.417000 1.00800 0 + 34530 TIP3 3422 TIP3 OH2 OT -0.834000 15.9994 0 + 34531 TIP3 3422 TIP3 H1 HT 0.417000 1.00800 0 + 34532 TIP3 3422 TIP3 H2 HT 0.417000 1.00800 0 + 34533 TIP3 3423 TIP3 OH2 OT -0.834000 15.9994 0 + 34534 TIP3 3423 TIP3 H1 HT 0.417000 1.00800 0 + 34535 TIP3 3423 TIP3 H2 HT 0.417000 1.00800 0 + 34536 TIP3 3424 TIP3 OH2 OT -0.834000 15.9994 0 + 34537 TIP3 3424 TIP3 H1 HT 0.417000 1.00800 0 + 34538 TIP3 3424 TIP3 H2 HT 0.417000 1.00800 0 + 34539 TIP3 3425 TIP3 OH2 OT -0.834000 15.9994 0 + 34540 TIP3 3425 TIP3 H1 HT 0.417000 1.00800 0 + 34541 TIP3 3425 TIP3 H2 HT 0.417000 1.00800 0 + 34542 TIP3 3426 TIP3 OH2 OT -0.834000 15.9994 0 + 34543 TIP3 3426 TIP3 H1 HT 0.417000 1.00800 0 + 34544 TIP3 3426 TIP3 H2 HT 0.417000 1.00800 0 + 34545 TIP3 3427 TIP3 OH2 OT -0.834000 15.9994 0 + 34546 TIP3 3427 TIP3 H1 HT 0.417000 1.00800 0 + 34547 TIP3 3427 TIP3 H2 HT 0.417000 1.00800 0 + 34548 TIP3 3428 TIP3 OH2 OT -0.834000 15.9994 0 + 34549 TIP3 3428 TIP3 H1 HT 0.417000 1.00800 0 + 34550 TIP3 3428 TIP3 H2 HT 0.417000 1.00800 0 + 34551 TIP3 3429 TIP3 OH2 OT -0.834000 15.9994 0 + 34552 TIP3 3429 TIP3 H1 HT 0.417000 1.00800 0 + 34553 TIP3 3429 TIP3 H2 HT 0.417000 1.00800 0 + 34554 TIP3 3430 TIP3 OH2 OT -0.834000 15.9994 0 + 34555 TIP3 3430 TIP3 H1 HT 0.417000 1.00800 0 + 34556 TIP3 3430 TIP3 H2 HT 0.417000 1.00800 0 + 34557 TIP3 3431 TIP3 OH2 OT -0.834000 15.9994 0 + 34558 TIP3 3431 TIP3 H1 HT 0.417000 1.00800 0 + 34559 TIP3 3431 TIP3 H2 HT 0.417000 1.00800 0 + 34560 TIP3 3432 TIP3 OH2 OT -0.834000 15.9994 0 + 34561 TIP3 3432 TIP3 H1 HT 0.417000 1.00800 0 + 34562 TIP3 3432 TIP3 H2 HT 0.417000 1.00800 0 + 34563 TIP3 3433 TIP3 OH2 OT -0.834000 15.9994 0 + 34564 TIP3 3433 TIP3 H1 HT 0.417000 1.00800 0 + 34565 TIP3 3433 TIP3 H2 HT 0.417000 1.00800 0 + 34566 TIP3 3434 TIP3 OH2 OT -0.834000 15.9994 0 + 34567 TIP3 3434 TIP3 H1 HT 0.417000 1.00800 0 + 34568 TIP3 3434 TIP3 H2 HT 0.417000 1.00800 0 + 34569 TIP3 3435 TIP3 OH2 OT -0.834000 15.9994 0 + 34570 TIP3 3435 TIP3 H1 HT 0.417000 1.00800 0 + 34571 TIP3 3435 TIP3 H2 HT 0.417000 1.00800 0 + 34572 TIP3 3436 TIP3 OH2 OT -0.834000 15.9994 0 + 34573 TIP3 3436 TIP3 H1 HT 0.417000 1.00800 0 + 34574 TIP3 3436 TIP3 H2 HT 0.417000 1.00800 0 + 34575 TIP3 3437 TIP3 OH2 OT -0.834000 15.9994 0 + 34576 TIP3 3437 TIP3 H1 HT 0.417000 1.00800 0 + 34577 TIP3 3437 TIP3 H2 HT 0.417000 1.00800 0 + 34578 TIP3 3438 TIP3 OH2 OT -0.834000 15.9994 0 + 34579 TIP3 3438 TIP3 H1 HT 0.417000 1.00800 0 + 34580 TIP3 3438 TIP3 H2 HT 0.417000 1.00800 0 + 34581 TIP3 3439 TIP3 OH2 OT -0.834000 15.9994 0 + 34582 TIP3 3439 TIP3 H1 HT 0.417000 1.00800 0 + 34583 TIP3 3439 TIP3 H2 HT 0.417000 1.00800 0 + 34584 TIP3 3440 TIP3 OH2 OT -0.834000 15.9994 0 + 34585 TIP3 3440 TIP3 H1 HT 0.417000 1.00800 0 + 34586 TIP3 3440 TIP3 H2 HT 0.417000 1.00800 0 + 34587 TIP3 3441 TIP3 OH2 OT -0.834000 15.9994 0 + 34588 TIP3 3441 TIP3 H1 HT 0.417000 1.00800 0 + 34589 TIP3 3441 TIP3 H2 HT 0.417000 1.00800 0 + 34590 TIP3 3442 TIP3 OH2 OT -0.834000 15.9994 0 + 34591 TIP3 3442 TIP3 H1 HT 0.417000 1.00800 0 + 34592 TIP3 3442 TIP3 H2 HT 0.417000 1.00800 0 + 34593 TIP3 3443 TIP3 OH2 OT -0.834000 15.9994 0 + 34594 TIP3 3443 TIP3 H1 HT 0.417000 1.00800 0 + 34595 TIP3 3443 TIP3 H2 HT 0.417000 1.00800 0 + 34596 TIP3 3444 TIP3 OH2 OT -0.834000 15.9994 0 + 34597 TIP3 3444 TIP3 H1 HT 0.417000 1.00800 0 + 34598 TIP3 3444 TIP3 H2 HT 0.417000 1.00800 0 + 34599 TIP3 3445 TIP3 OH2 OT -0.834000 15.9994 0 + 34600 TIP3 3445 TIP3 H1 HT 0.417000 1.00800 0 + 34601 TIP3 3445 TIP3 H2 HT 0.417000 1.00800 0 + 34602 TIP3 3446 TIP3 OH2 OT -0.834000 15.9994 0 + 34603 TIP3 3446 TIP3 H1 HT 0.417000 1.00800 0 + 34604 TIP3 3446 TIP3 H2 HT 0.417000 1.00800 0 + 34605 TIP3 3447 TIP3 OH2 OT -0.834000 15.9994 0 + 34606 TIP3 3447 TIP3 H1 HT 0.417000 1.00800 0 + 34607 TIP3 3447 TIP3 H2 HT 0.417000 1.00800 0 + 34608 TIP3 3448 TIP3 OH2 OT -0.834000 15.9994 0 + 34609 TIP3 3448 TIP3 H1 HT 0.417000 1.00800 0 + 34610 TIP3 3448 TIP3 H2 HT 0.417000 1.00800 0 + 34611 TIP3 3449 TIP3 OH2 OT -0.834000 15.9994 0 + 34612 TIP3 3449 TIP3 H1 HT 0.417000 1.00800 0 + 34613 TIP3 3449 TIP3 H2 HT 0.417000 1.00800 0 + 34614 TIP3 3450 TIP3 OH2 OT -0.834000 15.9994 0 + 34615 TIP3 3450 TIP3 H1 HT 0.417000 1.00800 0 + 34616 TIP3 3450 TIP3 H2 HT 0.417000 1.00800 0 + 34617 TIP3 3451 TIP3 OH2 OT -0.834000 15.9994 0 + 34618 TIP3 3451 TIP3 H1 HT 0.417000 1.00800 0 + 34619 TIP3 3451 TIP3 H2 HT 0.417000 1.00800 0 + 34620 TIP3 3452 TIP3 OH2 OT -0.834000 15.9994 0 + 34621 TIP3 3452 TIP3 H1 HT 0.417000 1.00800 0 + 34622 TIP3 3452 TIP3 H2 HT 0.417000 1.00800 0 + 34623 TIP3 3453 TIP3 OH2 OT -0.834000 15.9994 0 + 34624 TIP3 3453 TIP3 H1 HT 0.417000 1.00800 0 + 34625 TIP3 3453 TIP3 H2 HT 0.417000 1.00800 0 + 34626 TIP3 3454 TIP3 OH2 OT -0.834000 15.9994 0 + 34627 TIP3 3454 TIP3 H1 HT 0.417000 1.00800 0 + 34628 TIP3 3454 TIP3 H2 HT 0.417000 1.00800 0 + 34629 TIP3 3455 TIP3 OH2 OT -0.834000 15.9994 0 + 34630 TIP3 3455 TIP3 H1 HT 0.417000 1.00800 0 + 34631 TIP3 3455 TIP3 H2 HT 0.417000 1.00800 0 + 34632 TIP3 3456 TIP3 OH2 OT -0.834000 15.9994 0 + 34633 TIP3 3456 TIP3 H1 HT 0.417000 1.00800 0 + 34634 TIP3 3456 TIP3 H2 HT 0.417000 1.00800 0 + 34635 TIP3 3457 TIP3 OH2 OT -0.834000 15.9994 0 + 34636 TIP3 3457 TIP3 H1 HT 0.417000 1.00800 0 + 34637 TIP3 3457 TIP3 H2 HT 0.417000 1.00800 0 + 34638 TIP3 3458 TIP3 OH2 OT -0.834000 15.9994 0 + 34639 TIP3 3458 TIP3 H1 HT 0.417000 1.00800 0 + 34640 TIP3 3458 TIP3 H2 HT 0.417000 1.00800 0 + 34641 TIP3 3459 TIP3 OH2 OT -0.834000 15.9994 0 + 34642 TIP3 3459 TIP3 H1 HT 0.417000 1.00800 0 + 34643 TIP3 3459 TIP3 H2 HT 0.417000 1.00800 0 + 34644 TIP3 3460 TIP3 OH2 OT -0.834000 15.9994 0 + 34645 TIP3 3460 TIP3 H1 HT 0.417000 1.00800 0 + 34646 TIP3 3460 TIP3 H2 HT 0.417000 1.00800 0 + 34647 TIP3 3461 TIP3 OH2 OT -0.834000 15.9994 0 + 34648 TIP3 3461 TIP3 H1 HT 0.417000 1.00800 0 + 34649 TIP3 3461 TIP3 H2 HT 0.417000 1.00800 0 + 34650 TIP3 3462 TIP3 OH2 OT -0.834000 15.9994 0 + 34651 TIP3 3462 TIP3 H1 HT 0.417000 1.00800 0 + 34652 TIP3 3462 TIP3 H2 HT 0.417000 1.00800 0 + 34653 TIP3 3463 TIP3 OH2 OT -0.834000 15.9994 0 + 34654 TIP3 3463 TIP3 H1 HT 0.417000 1.00800 0 + 34655 TIP3 3463 TIP3 H2 HT 0.417000 1.00800 0 + 34656 TIP3 3464 TIP3 OH2 OT -0.834000 15.9994 0 + 34657 TIP3 3464 TIP3 H1 HT 0.417000 1.00800 0 + 34658 TIP3 3464 TIP3 H2 HT 0.417000 1.00800 0 + 34659 TIP3 3465 TIP3 OH2 OT -0.834000 15.9994 0 + 34660 TIP3 3465 TIP3 H1 HT 0.417000 1.00800 0 + 34661 TIP3 3465 TIP3 H2 HT 0.417000 1.00800 0 + 34662 TIP3 3466 TIP3 OH2 OT -0.834000 15.9994 0 + 34663 TIP3 3466 TIP3 H1 HT 0.417000 1.00800 0 + 34664 TIP3 3466 TIP3 H2 HT 0.417000 1.00800 0 + 34665 TIP3 3467 TIP3 OH2 OT -0.834000 15.9994 0 + 34666 TIP3 3467 TIP3 H1 HT 0.417000 1.00800 0 + 34667 TIP3 3467 TIP3 H2 HT 0.417000 1.00800 0 + 34668 TIP3 3468 TIP3 OH2 OT -0.834000 15.9994 0 + 34669 TIP3 3468 TIP3 H1 HT 0.417000 1.00800 0 + 34670 TIP3 3468 TIP3 H2 HT 0.417000 1.00800 0 + 34671 TIP3 3469 TIP3 OH2 OT -0.834000 15.9994 0 + 34672 TIP3 3469 TIP3 H1 HT 0.417000 1.00800 0 + 34673 TIP3 3469 TIP3 H2 HT 0.417000 1.00800 0 + 34674 TIP3 3470 TIP3 OH2 OT -0.834000 15.9994 0 + 34675 TIP3 3470 TIP3 H1 HT 0.417000 1.00800 0 + 34676 TIP3 3470 TIP3 H2 HT 0.417000 1.00800 0 + 34677 TIP3 3471 TIP3 OH2 OT -0.834000 15.9994 0 + 34678 TIP3 3471 TIP3 H1 HT 0.417000 1.00800 0 + 34679 TIP3 3471 TIP3 H2 HT 0.417000 1.00800 0 + 34680 TIP3 3472 TIP3 OH2 OT -0.834000 15.9994 0 + 34681 TIP3 3472 TIP3 H1 HT 0.417000 1.00800 0 + 34682 TIP3 3472 TIP3 H2 HT 0.417000 1.00800 0 + 34683 TIP3 3473 TIP3 OH2 OT -0.834000 15.9994 0 + 34684 TIP3 3473 TIP3 H1 HT 0.417000 1.00800 0 + 34685 TIP3 3473 TIP3 H2 HT 0.417000 1.00800 0 + 34686 TIP3 3474 TIP3 OH2 OT -0.834000 15.9994 0 + 34687 TIP3 3474 TIP3 H1 HT 0.417000 1.00800 0 + 34688 TIP3 3474 TIP3 H2 HT 0.417000 1.00800 0 + 34689 TIP3 3475 TIP3 OH2 OT -0.834000 15.9994 0 + 34690 TIP3 3475 TIP3 H1 HT 0.417000 1.00800 0 + 34691 TIP3 3475 TIP3 H2 HT 0.417000 1.00800 0 + 34692 TIP3 3476 TIP3 OH2 OT -0.834000 15.9994 0 + 34693 TIP3 3476 TIP3 H1 HT 0.417000 1.00800 0 + 34694 TIP3 3476 TIP3 H2 HT 0.417000 1.00800 0 + 34695 TIP3 3477 TIP3 OH2 OT -0.834000 15.9994 0 + 34696 TIP3 3477 TIP3 H1 HT 0.417000 1.00800 0 + 34697 TIP3 3477 TIP3 H2 HT 0.417000 1.00800 0 + 34698 TIP3 3478 TIP3 OH2 OT -0.834000 15.9994 0 + 34699 TIP3 3478 TIP3 H1 HT 0.417000 1.00800 0 + 34700 TIP3 3478 TIP3 H2 HT 0.417000 1.00800 0 + 34701 TIP3 3479 TIP3 OH2 OT -0.834000 15.9994 0 + 34702 TIP3 3479 TIP3 H1 HT 0.417000 1.00800 0 + 34703 TIP3 3479 TIP3 H2 HT 0.417000 1.00800 0 + 34704 TIP3 3480 TIP3 OH2 OT -0.834000 15.9994 0 + 34705 TIP3 3480 TIP3 H1 HT 0.417000 1.00800 0 + 34706 TIP3 3480 TIP3 H2 HT 0.417000 1.00800 0 + 34707 TIP3 3481 TIP3 OH2 OT -0.834000 15.9994 0 + 34708 TIP3 3481 TIP3 H1 HT 0.417000 1.00800 0 + 34709 TIP3 3481 TIP3 H2 HT 0.417000 1.00800 0 + 34710 TIP3 3482 TIP3 OH2 OT -0.834000 15.9994 0 + 34711 TIP3 3482 TIP3 H1 HT 0.417000 1.00800 0 + 34712 TIP3 3482 TIP3 H2 HT 0.417000 1.00800 0 + 34713 TIP3 3483 TIP3 OH2 OT -0.834000 15.9994 0 + 34714 TIP3 3483 TIP3 H1 HT 0.417000 1.00800 0 + 34715 TIP3 3483 TIP3 H2 HT 0.417000 1.00800 0 + 34716 TIP3 3484 TIP3 OH2 OT -0.834000 15.9994 0 + 34717 TIP3 3484 TIP3 H1 HT 0.417000 1.00800 0 + 34718 TIP3 3484 TIP3 H2 HT 0.417000 1.00800 0 + 34719 TIP3 3485 TIP3 OH2 OT -0.834000 15.9994 0 + 34720 TIP3 3485 TIP3 H1 HT 0.417000 1.00800 0 + 34721 TIP3 3485 TIP3 H2 HT 0.417000 1.00800 0 + 34722 TIP3 3486 TIP3 OH2 OT -0.834000 15.9994 0 + 34723 TIP3 3486 TIP3 H1 HT 0.417000 1.00800 0 + 34724 TIP3 3486 TIP3 H2 HT 0.417000 1.00800 0 + 34725 TIP3 3487 TIP3 OH2 OT -0.834000 15.9994 0 + 34726 TIP3 3487 TIP3 H1 HT 0.417000 1.00800 0 + 34727 TIP3 3487 TIP3 H2 HT 0.417000 1.00800 0 + 34728 TIP3 3488 TIP3 OH2 OT -0.834000 15.9994 0 + 34729 TIP3 3488 TIP3 H1 HT 0.417000 1.00800 0 + 34730 TIP3 3488 TIP3 H2 HT 0.417000 1.00800 0 + 34731 TIP3 3489 TIP3 OH2 OT -0.834000 15.9994 0 + 34732 TIP3 3489 TIP3 H1 HT 0.417000 1.00800 0 + 34733 TIP3 3489 TIP3 H2 HT 0.417000 1.00800 0 + 34734 TIP3 3490 TIP3 OH2 OT -0.834000 15.9994 0 + 34735 TIP3 3490 TIP3 H1 HT 0.417000 1.00800 0 + 34736 TIP3 3490 TIP3 H2 HT 0.417000 1.00800 0 + 34737 TIP3 3491 TIP3 OH2 OT -0.834000 15.9994 0 + 34738 TIP3 3491 TIP3 H1 HT 0.417000 1.00800 0 + 34739 TIP3 3491 TIP3 H2 HT 0.417000 1.00800 0 + 34740 TIP3 3492 TIP3 OH2 OT -0.834000 15.9994 0 + 34741 TIP3 3492 TIP3 H1 HT 0.417000 1.00800 0 + 34742 TIP3 3492 TIP3 H2 HT 0.417000 1.00800 0 + 34743 TIP3 3493 TIP3 OH2 OT -0.834000 15.9994 0 + 34744 TIP3 3493 TIP3 H1 HT 0.417000 1.00800 0 + 34745 TIP3 3493 TIP3 H2 HT 0.417000 1.00800 0 + 34746 TIP3 3494 TIP3 OH2 OT -0.834000 15.9994 0 + 34747 TIP3 3494 TIP3 H1 HT 0.417000 1.00800 0 + 34748 TIP3 3494 TIP3 H2 HT 0.417000 1.00800 0 + 34749 TIP3 3495 TIP3 OH2 OT -0.834000 15.9994 0 + 34750 TIP3 3495 TIP3 H1 HT 0.417000 1.00800 0 + 34751 TIP3 3495 TIP3 H2 HT 0.417000 1.00800 0 + 34752 TIP3 3496 TIP3 OH2 OT -0.834000 15.9994 0 + 34753 TIP3 3496 TIP3 H1 HT 0.417000 1.00800 0 + 34754 TIP3 3496 TIP3 H2 HT 0.417000 1.00800 0 + 34755 TIP3 3497 TIP3 OH2 OT -0.834000 15.9994 0 + 34756 TIP3 3497 TIP3 H1 HT 0.417000 1.00800 0 + 34757 TIP3 3497 TIP3 H2 HT 0.417000 1.00800 0 + 34758 TIP3 3498 TIP3 OH2 OT -0.834000 15.9994 0 + 34759 TIP3 3498 TIP3 H1 HT 0.417000 1.00800 0 + 34760 TIP3 3498 TIP3 H2 HT 0.417000 1.00800 0 + 34761 TIP3 3499 TIP3 OH2 OT -0.834000 15.9994 0 + 34762 TIP3 3499 TIP3 H1 HT 0.417000 1.00800 0 + 34763 TIP3 3499 TIP3 H2 HT 0.417000 1.00800 0 + 34764 TIP3 3500 TIP3 OH2 OT -0.834000 15.9994 0 + 34765 TIP3 3500 TIP3 H1 HT 0.417000 1.00800 0 + 34766 TIP3 3500 TIP3 H2 HT 0.417000 1.00800 0 + 34767 TIP3 3501 TIP3 OH2 OT -0.834000 15.9994 0 + 34768 TIP3 3501 TIP3 H1 HT 0.417000 1.00800 0 + 34769 TIP3 3501 TIP3 H2 HT 0.417000 1.00800 0 + 34770 TIP3 3502 TIP3 OH2 OT -0.834000 15.9994 0 + 34771 TIP3 3502 TIP3 H1 HT 0.417000 1.00800 0 + 34772 TIP3 3502 TIP3 H2 HT 0.417000 1.00800 0 + 34773 TIP3 3503 TIP3 OH2 OT -0.834000 15.9994 0 + 34774 TIP3 3503 TIP3 H1 HT 0.417000 1.00800 0 + 34775 TIP3 3503 TIP3 H2 HT 0.417000 1.00800 0 + 34776 TIP3 3504 TIP3 OH2 OT -0.834000 15.9994 0 + 34777 TIP3 3504 TIP3 H1 HT 0.417000 1.00800 0 + 34778 TIP3 3504 TIP3 H2 HT 0.417000 1.00800 0 + 34779 TIP3 3505 TIP3 OH2 OT -0.834000 15.9994 0 + 34780 TIP3 3505 TIP3 H1 HT 0.417000 1.00800 0 + 34781 TIP3 3505 TIP3 H2 HT 0.417000 1.00800 0 + 34782 TIP3 3506 TIP3 OH2 OT -0.834000 15.9994 0 + 34783 TIP3 3506 TIP3 H1 HT 0.417000 1.00800 0 + 34784 TIP3 3506 TIP3 H2 HT 0.417000 1.00800 0 + 34785 TIP3 3507 TIP3 OH2 OT -0.834000 15.9994 0 + 34786 TIP3 3507 TIP3 H1 HT 0.417000 1.00800 0 + 34787 TIP3 3507 TIP3 H2 HT 0.417000 1.00800 0 + 34788 TIP3 3508 TIP3 OH2 OT -0.834000 15.9994 0 + 34789 TIP3 3508 TIP3 H1 HT 0.417000 1.00800 0 + 34790 TIP3 3508 TIP3 H2 HT 0.417000 1.00800 0 + 34791 TIP3 3509 TIP3 OH2 OT -0.834000 15.9994 0 + 34792 TIP3 3509 TIP3 H1 HT 0.417000 1.00800 0 + 34793 TIP3 3509 TIP3 H2 HT 0.417000 1.00800 0 + 34794 TIP3 3510 TIP3 OH2 OT -0.834000 15.9994 0 + 34795 TIP3 3510 TIP3 H1 HT 0.417000 1.00800 0 + 34796 TIP3 3510 TIP3 H2 HT 0.417000 1.00800 0 + 34797 TIP3 3511 TIP3 OH2 OT -0.834000 15.9994 0 + 34798 TIP3 3511 TIP3 H1 HT 0.417000 1.00800 0 + 34799 TIP3 3511 TIP3 H2 HT 0.417000 1.00800 0 + 34800 TIP3 3512 TIP3 OH2 OT -0.834000 15.9994 0 + 34801 TIP3 3512 TIP3 H1 HT 0.417000 1.00800 0 + 34802 TIP3 3512 TIP3 H2 HT 0.417000 1.00800 0 + 34803 TIP3 3513 TIP3 OH2 OT -0.834000 15.9994 0 + 34804 TIP3 3513 TIP3 H1 HT 0.417000 1.00800 0 + 34805 TIP3 3513 TIP3 H2 HT 0.417000 1.00800 0 + 34806 TIP3 3514 TIP3 OH2 OT -0.834000 15.9994 0 + 34807 TIP3 3514 TIP3 H1 HT 0.417000 1.00800 0 + 34808 TIP3 3514 TIP3 H2 HT 0.417000 1.00800 0 + 34809 TIP3 3515 TIP3 OH2 OT -0.834000 15.9994 0 + 34810 TIP3 3515 TIP3 H1 HT 0.417000 1.00800 0 + 34811 TIP3 3515 TIP3 H2 HT 0.417000 1.00800 0 + 34812 TIP3 3516 TIP3 OH2 OT -0.834000 15.9994 0 + 34813 TIP3 3516 TIP3 H1 HT 0.417000 1.00800 0 + 34814 TIP3 3516 TIP3 H2 HT 0.417000 1.00800 0 + 34815 TIP3 3517 TIP3 OH2 OT -0.834000 15.9994 0 + 34816 TIP3 3517 TIP3 H1 HT 0.417000 1.00800 0 + 34817 TIP3 3517 TIP3 H2 HT 0.417000 1.00800 0 + 34818 TIP3 3518 TIP3 OH2 OT -0.834000 15.9994 0 + 34819 TIP3 3518 TIP3 H1 HT 0.417000 1.00800 0 + 34820 TIP3 3518 TIP3 H2 HT 0.417000 1.00800 0 + 34821 TIP3 3519 TIP3 OH2 OT -0.834000 15.9994 0 + 34822 TIP3 3519 TIP3 H1 HT 0.417000 1.00800 0 + 34823 TIP3 3519 TIP3 H2 HT 0.417000 1.00800 0 + 34824 TIP3 3520 TIP3 OH2 OT -0.834000 15.9994 0 + 34825 TIP3 3520 TIP3 H1 HT 0.417000 1.00800 0 + 34826 TIP3 3520 TIP3 H2 HT 0.417000 1.00800 0 + 34827 TIP3 3521 TIP3 OH2 OT -0.834000 15.9994 0 + 34828 TIP3 3521 TIP3 H1 HT 0.417000 1.00800 0 + 34829 TIP3 3521 TIP3 H2 HT 0.417000 1.00800 0 + 34830 TIP3 3522 TIP3 OH2 OT -0.834000 15.9994 0 + 34831 TIP3 3522 TIP3 H1 HT 0.417000 1.00800 0 + 34832 TIP3 3522 TIP3 H2 HT 0.417000 1.00800 0 + 34833 TIP3 3523 TIP3 OH2 OT -0.834000 15.9994 0 + 34834 TIP3 3523 TIP3 H1 HT 0.417000 1.00800 0 + 34835 TIP3 3523 TIP3 H2 HT 0.417000 1.00800 0 + 34836 TIP3 3524 TIP3 OH2 OT -0.834000 15.9994 0 + 34837 TIP3 3524 TIP3 H1 HT 0.417000 1.00800 0 + 34838 TIP3 3524 TIP3 H2 HT 0.417000 1.00800 0 + 34839 TIP3 3525 TIP3 OH2 OT -0.834000 15.9994 0 + 34840 TIP3 3525 TIP3 H1 HT 0.417000 1.00800 0 + 34841 TIP3 3525 TIP3 H2 HT 0.417000 1.00800 0 + 34842 TIP3 3526 TIP3 OH2 OT -0.834000 15.9994 0 + 34843 TIP3 3526 TIP3 H1 HT 0.417000 1.00800 0 + 34844 TIP3 3526 TIP3 H2 HT 0.417000 1.00800 0 + 34845 TIP3 3527 TIP3 OH2 OT -0.834000 15.9994 0 + 34846 TIP3 3527 TIP3 H1 HT 0.417000 1.00800 0 + 34847 TIP3 3527 TIP3 H2 HT 0.417000 1.00800 0 + 34848 TIP3 3528 TIP3 OH2 OT -0.834000 15.9994 0 + 34849 TIP3 3528 TIP3 H1 HT 0.417000 1.00800 0 + 34850 TIP3 3528 TIP3 H2 HT 0.417000 1.00800 0 + 34851 TIP3 3529 TIP3 OH2 OT -0.834000 15.9994 0 + 34852 TIP3 3529 TIP3 H1 HT 0.417000 1.00800 0 + 34853 TIP3 3529 TIP3 H2 HT 0.417000 1.00800 0 + 34854 TIP3 3530 TIP3 OH2 OT -0.834000 15.9994 0 + 34855 TIP3 3530 TIP3 H1 HT 0.417000 1.00800 0 + 34856 TIP3 3530 TIP3 H2 HT 0.417000 1.00800 0 + 34857 TIP3 3531 TIP3 OH2 OT -0.834000 15.9994 0 + 34858 TIP3 3531 TIP3 H1 HT 0.417000 1.00800 0 + 34859 TIP3 3531 TIP3 H2 HT 0.417000 1.00800 0 + 34860 TIP3 3532 TIP3 OH2 OT -0.834000 15.9994 0 + 34861 TIP3 3532 TIP3 H1 HT 0.417000 1.00800 0 + 34862 TIP3 3532 TIP3 H2 HT 0.417000 1.00800 0 + 34863 TIP3 3533 TIP3 OH2 OT -0.834000 15.9994 0 + 34864 TIP3 3533 TIP3 H1 HT 0.417000 1.00800 0 + 34865 TIP3 3533 TIP3 H2 HT 0.417000 1.00800 0 + 34866 TIP3 3534 TIP3 OH2 OT -0.834000 15.9994 0 + 34867 TIP3 3534 TIP3 H1 HT 0.417000 1.00800 0 + 34868 TIP3 3534 TIP3 H2 HT 0.417000 1.00800 0 + 34869 TIP3 3535 TIP3 OH2 OT -0.834000 15.9994 0 + 34870 TIP3 3535 TIP3 H1 HT 0.417000 1.00800 0 + 34871 TIP3 3535 TIP3 H2 HT 0.417000 1.00800 0 + 34872 TIP3 3536 TIP3 OH2 OT -0.834000 15.9994 0 + 34873 TIP3 3536 TIP3 H1 HT 0.417000 1.00800 0 + 34874 TIP3 3536 TIP3 H2 HT 0.417000 1.00800 0 + 34875 TIP3 3537 TIP3 OH2 OT -0.834000 15.9994 0 + 34876 TIP3 3537 TIP3 H1 HT 0.417000 1.00800 0 + 34877 TIP3 3537 TIP3 H2 HT 0.417000 1.00800 0 + 34878 TIP3 3538 TIP3 OH2 OT -0.834000 15.9994 0 + 34879 TIP3 3538 TIP3 H1 HT 0.417000 1.00800 0 + 34880 TIP3 3538 TIP3 H2 HT 0.417000 1.00800 0 + 34881 TIP3 3539 TIP3 OH2 OT -0.834000 15.9994 0 + 34882 TIP3 3539 TIP3 H1 HT 0.417000 1.00800 0 + 34883 TIP3 3539 TIP3 H2 HT 0.417000 1.00800 0 + 34884 TIP3 3540 TIP3 OH2 OT -0.834000 15.9994 0 + 34885 TIP3 3540 TIP3 H1 HT 0.417000 1.00800 0 + 34886 TIP3 3540 TIP3 H2 HT 0.417000 1.00800 0 + 34887 TIP3 3541 TIP3 OH2 OT -0.834000 15.9994 0 + 34888 TIP3 3541 TIP3 H1 HT 0.417000 1.00800 0 + 34889 TIP3 3541 TIP3 H2 HT 0.417000 1.00800 0 + 34890 TIP3 3542 TIP3 OH2 OT -0.834000 15.9994 0 + 34891 TIP3 3542 TIP3 H1 HT 0.417000 1.00800 0 + 34892 TIP3 3542 TIP3 H2 HT 0.417000 1.00800 0 + 34893 TIP3 3543 TIP3 OH2 OT -0.834000 15.9994 0 + 34894 TIP3 3543 TIP3 H1 HT 0.417000 1.00800 0 + 34895 TIP3 3543 TIP3 H2 HT 0.417000 1.00800 0 + 34896 TIP3 3544 TIP3 OH2 OT -0.834000 15.9994 0 + 34897 TIP3 3544 TIP3 H1 HT 0.417000 1.00800 0 + 34898 TIP3 3544 TIP3 H2 HT 0.417000 1.00800 0 + 34899 TIP3 3545 TIP3 OH2 OT -0.834000 15.9994 0 + 34900 TIP3 3545 TIP3 H1 HT 0.417000 1.00800 0 + 34901 TIP3 3545 TIP3 H2 HT 0.417000 1.00800 0 + 34902 TIP3 3546 TIP3 OH2 OT -0.834000 15.9994 0 + 34903 TIP3 3546 TIP3 H1 HT 0.417000 1.00800 0 + 34904 TIP3 3546 TIP3 H2 HT 0.417000 1.00800 0 + 34905 TIP3 3547 TIP3 OH2 OT -0.834000 15.9994 0 + 34906 TIP3 3547 TIP3 H1 HT 0.417000 1.00800 0 + 34907 TIP3 3547 TIP3 H2 HT 0.417000 1.00800 0 + 34908 TIP3 3548 TIP3 OH2 OT -0.834000 15.9994 0 + 34909 TIP3 3548 TIP3 H1 HT 0.417000 1.00800 0 + 34910 TIP3 3548 TIP3 H2 HT 0.417000 1.00800 0 + 34911 TIP3 3549 TIP3 OH2 OT -0.834000 15.9994 0 + 34912 TIP3 3549 TIP3 H1 HT 0.417000 1.00800 0 + 34913 TIP3 3549 TIP3 H2 HT 0.417000 1.00800 0 + 34914 TIP3 3550 TIP3 OH2 OT -0.834000 15.9994 0 + 34915 TIP3 3550 TIP3 H1 HT 0.417000 1.00800 0 + 34916 TIP3 3550 TIP3 H2 HT 0.417000 1.00800 0 + 34917 TIP3 3551 TIP3 OH2 OT -0.834000 15.9994 0 + 34918 TIP3 3551 TIP3 H1 HT 0.417000 1.00800 0 + 34919 TIP3 3551 TIP3 H2 HT 0.417000 1.00800 0 + 34920 TIP3 3552 TIP3 OH2 OT -0.834000 15.9994 0 + 34921 TIP3 3552 TIP3 H1 HT 0.417000 1.00800 0 + 34922 TIP3 3552 TIP3 H2 HT 0.417000 1.00800 0 + 34923 TIP3 3553 TIP3 OH2 OT -0.834000 15.9994 0 + 34924 TIP3 3553 TIP3 H1 HT 0.417000 1.00800 0 + 34925 TIP3 3553 TIP3 H2 HT 0.417000 1.00800 0 + 34926 TIP3 3554 TIP3 OH2 OT -0.834000 15.9994 0 + 34927 TIP3 3554 TIP3 H1 HT 0.417000 1.00800 0 + 34928 TIP3 3554 TIP3 H2 HT 0.417000 1.00800 0 + 34929 TIP3 3555 TIP3 OH2 OT -0.834000 15.9994 0 + 34930 TIP3 3555 TIP3 H1 HT 0.417000 1.00800 0 + 34931 TIP3 3555 TIP3 H2 HT 0.417000 1.00800 0 + 34932 TIP3 3556 TIP3 OH2 OT -0.834000 15.9994 0 + 34933 TIP3 3556 TIP3 H1 HT 0.417000 1.00800 0 + 34934 TIP3 3556 TIP3 H2 HT 0.417000 1.00800 0 + 34935 TIP3 3557 TIP3 OH2 OT -0.834000 15.9994 0 + 34936 TIP3 3557 TIP3 H1 HT 0.417000 1.00800 0 + 34937 TIP3 3557 TIP3 H2 HT 0.417000 1.00800 0 + 34938 TIP3 3558 TIP3 OH2 OT -0.834000 15.9994 0 + 34939 TIP3 3558 TIP3 H1 HT 0.417000 1.00800 0 + 34940 TIP3 3558 TIP3 H2 HT 0.417000 1.00800 0 + 34941 TIP3 3559 TIP3 OH2 OT -0.834000 15.9994 0 + 34942 TIP3 3559 TIP3 H1 HT 0.417000 1.00800 0 + 34943 TIP3 3559 TIP3 H2 HT 0.417000 1.00800 0 + 34944 TIP3 3560 TIP3 OH2 OT -0.834000 15.9994 0 + 34945 TIP3 3560 TIP3 H1 HT 0.417000 1.00800 0 + 34946 TIP3 3560 TIP3 H2 HT 0.417000 1.00800 0 + 34947 TIP3 3561 TIP3 OH2 OT -0.834000 15.9994 0 + 34948 TIP3 3561 TIP3 H1 HT 0.417000 1.00800 0 + 34949 TIP3 3561 TIP3 H2 HT 0.417000 1.00800 0 + 34950 TIP3 3562 TIP3 OH2 OT -0.834000 15.9994 0 + 34951 TIP3 3562 TIP3 H1 HT 0.417000 1.00800 0 + 34952 TIP3 3562 TIP3 H2 HT 0.417000 1.00800 0 + 34953 TIP3 3563 TIP3 OH2 OT -0.834000 15.9994 0 + 34954 TIP3 3563 TIP3 H1 HT 0.417000 1.00800 0 + 34955 TIP3 3563 TIP3 H2 HT 0.417000 1.00800 0 + 34956 TIP3 3564 TIP3 OH2 OT -0.834000 15.9994 0 + 34957 TIP3 3564 TIP3 H1 HT 0.417000 1.00800 0 + 34958 TIP3 3564 TIP3 H2 HT 0.417000 1.00800 0 + 34959 TIP3 3565 TIP3 OH2 OT -0.834000 15.9994 0 + 34960 TIP3 3565 TIP3 H1 HT 0.417000 1.00800 0 + 34961 TIP3 3565 TIP3 H2 HT 0.417000 1.00800 0 + 34962 TIP3 3566 TIP3 OH2 OT -0.834000 15.9994 0 + 34963 TIP3 3566 TIP3 H1 HT 0.417000 1.00800 0 + 34964 TIP3 3566 TIP3 H2 HT 0.417000 1.00800 0 + 34965 TIP3 3567 TIP3 OH2 OT -0.834000 15.9994 0 + 34966 TIP3 3567 TIP3 H1 HT 0.417000 1.00800 0 + 34967 TIP3 3567 TIP3 H2 HT 0.417000 1.00800 0 + 34968 TIP3 3568 TIP3 OH2 OT -0.834000 15.9994 0 + 34969 TIP3 3568 TIP3 H1 HT 0.417000 1.00800 0 + 34970 TIP3 3568 TIP3 H2 HT 0.417000 1.00800 0 + 34971 TIP3 3569 TIP3 OH2 OT -0.834000 15.9994 0 + 34972 TIP3 3569 TIP3 H1 HT 0.417000 1.00800 0 + 34973 TIP3 3569 TIP3 H2 HT 0.417000 1.00800 0 + 34974 TIP3 3570 TIP3 OH2 OT -0.834000 15.9994 0 + 34975 TIP3 3570 TIP3 H1 HT 0.417000 1.00800 0 + 34976 TIP3 3570 TIP3 H2 HT 0.417000 1.00800 0 + 34977 TIP3 3571 TIP3 OH2 OT -0.834000 15.9994 0 + 34978 TIP3 3571 TIP3 H1 HT 0.417000 1.00800 0 + 34979 TIP3 3571 TIP3 H2 HT 0.417000 1.00800 0 + 34980 TIP3 3572 TIP3 OH2 OT -0.834000 15.9994 0 + 34981 TIP3 3572 TIP3 H1 HT 0.417000 1.00800 0 + 34982 TIP3 3572 TIP3 H2 HT 0.417000 1.00800 0 + 34983 TIP3 3573 TIP3 OH2 OT -0.834000 15.9994 0 + 34984 TIP3 3573 TIP3 H1 HT 0.417000 1.00800 0 + 34985 TIP3 3573 TIP3 H2 HT 0.417000 1.00800 0 + 34986 TIP3 3574 TIP3 OH2 OT -0.834000 15.9994 0 + 34987 TIP3 3574 TIP3 H1 HT 0.417000 1.00800 0 + 34988 TIP3 3574 TIP3 H2 HT 0.417000 1.00800 0 + 34989 TIP3 3575 TIP3 OH2 OT -0.834000 15.9994 0 + 34990 TIP3 3575 TIP3 H1 HT 0.417000 1.00800 0 + 34991 TIP3 3575 TIP3 H2 HT 0.417000 1.00800 0 + 34992 TIP3 3576 TIP3 OH2 OT -0.834000 15.9994 0 + 34993 TIP3 3576 TIP3 H1 HT 0.417000 1.00800 0 + 34994 TIP3 3576 TIP3 H2 HT 0.417000 1.00800 0 + 34995 TIP3 3577 TIP3 OH2 OT -0.834000 15.9994 0 + 34996 TIP3 3577 TIP3 H1 HT 0.417000 1.00800 0 + 34997 TIP3 3577 TIP3 H2 HT 0.417000 1.00800 0 + 34998 TIP3 3578 TIP3 OH2 OT -0.834000 15.9994 0 + 34999 TIP3 3578 TIP3 H1 HT 0.417000 1.00800 0 + 35000 TIP3 3578 TIP3 H2 HT 0.417000 1.00800 0 + 35001 TIP3 3579 TIP3 OH2 OT -0.834000 15.9994 0 + 35002 TIP3 3579 TIP3 H1 HT 0.417000 1.00800 0 + 35003 TIP3 3579 TIP3 H2 HT 0.417000 1.00800 0 + 35004 TIP3 3580 TIP3 OH2 OT -0.834000 15.9994 0 + 35005 TIP3 3580 TIP3 H1 HT 0.417000 1.00800 0 + 35006 TIP3 3580 TIP3 H2 HT 0.417000 1.00800 0 + 35007 TIP3 3581 TIP3 OH2 OT -0.834000 15.9994 0 + 35008 TIP3 3581 TIP3 H1 HT 0.417000 1.00800 0 + 35009 TIP3 3581 TIP3 H2 HT 0.417000 1.00800 0 + 35010 TIP3 3582 TIP3 OH2 OT -0.834000 15.9994 0 + 35011 TIP3 3582 TIP3 H1 HT 0.417000 1.00800 0 + 35012 TIP3 3582 TIP3 H2 HT 0.417000 1.00800 0 + 35013 TIP3 3583 TIP3 OH2 OT -0.834000 15.9994 0 + 35014 TIP3 3583 TIP3 H1 HT 0.417000 1.00800 0 + 35015 TIP3 3583 TIP3 H2 HT 0.417000 1.00800 0 + 35016 TIP3 3584 TIP3 OH2 OT -0.834000 15.9994 0 + 35017 TIP3 3584 TIP3 H1 HT 0.417000 1.00800 0 + 35018 TIP3 3584 TIP3 H2 HT 0.417000 1.00800 0 + 35019 TIP3 3585 TIP3 OH2 OT -0.834000 15.9994 0 + 35020 TIP3 3585 TIP3 H1 HT 0.417000 1.00800 0 + 35021 TIP3 3585 TIP3 H2 HT 0.417000 1.00800 0 + 35022 TIP3 3586 TIP3 OH2 OT -0.834000 15.9994 0 + 35023 TIP3 3586 TIP3 H1 HT 0.417000 1.00800 0 + 35024 TIP3 3586 TIP3 H2 HT 0.417000 1.00800 0 + 35025 TIP3 3587 TIP3 OH2 OT -0.834000 15.9994 0 + 35026 TIP3 3587 TIP3 H1 HT 0.417000 1.00800 0 + 35027 TIP3 3587 TIP3 H2 HT 0.417000 1.00800 0 + 35028 TIP3 3588 TIP3 OH2 OT -0.834000 15.9994 0 + 35029 TIP3 3588 TIP3 H1 HT 0.417000 1.00800 0 + 35030 TIP3 3588 TIP3 H2 HT 0.417000 1.00800 0 + 35031 TIP3 3589 TIP3 OH2 OT -0.834000 15.9994 0 + 35032 TIP3 3589 TIP3 H1 HT 0.417000 1.00800 0 + 35033 TIP3 3589 TIP3 H2 HT 0.417000 1.00800 0 + 35034 TIP3 3590 TIP3 OH2 OT -0.834000 15.9994 0 + 35035 TIP3 3590 TIP3 H1 HT 0.417000 1.00800 0 + 35036 TIP3 3590 TIP3 H2 HT 0.417000 1.00800 0 + 35037 TIP3 3591 TIP3 OH2 OT -0.834000 15.9994 0 + 35038 TIP3 3591 TIP3 H1 HT 0.417000 1.00800 0 + 35039 TIP3 3591 TIP3 H2 HT 0.417000 1.00800 0 + 35040 TIP3 3592 TIP3 OH2 OT -0.834000 15.9994 0 + 35041 TIP3 3592 TIP3 H1 HT 0.417000 1.00800 0 + 35042 TIP3 3592 TIP3 H2 HT 0.417000 1.00800 0 + 35043 TIP3 3593 TIP3 OH2 OT -0.834000 15.9994 0 + 35044 TIP3 3593 TIP3 H1 HT 0.417000 1.00800 0 + 35045 TIP3 3593 TIP3 H2 HT 0.417000 1.00800 0 + 35046 TIP3 3594 TIP3 OH2 OT -0.834000 15.9994 0 + 35047 TIP3 3594 TIP3 H1 HT 0.417000 1.00800 0 + 35048 TIP3 3594 TIP3 H2 HT 0.417000 1.00800 0 + 35049 TIP3 3595 TIP3 OH2 OT -0.834000 15.9994 0 + 35050 TIP3 3595 TIP3 H1 HT 0.417000 1.00800 0 + 35051 TIP3 3595 TIP3 H2 HT 0.417000 1.00800 0 + 35052 TIP3 3596 TIP3 OH2 OT -0.834000 15.9994 0 + 35053 TIP3 3596 TIP3 H1 HT 0.417000 1.00800 0 + 35054 TIP3 3596 TIP3 H2 HT 0.417000 1.00800 0 + 35055 TIP3 3597 TIP3 OH2 OT -0.834000 15.9994 0 + 35056 TIP3 3597 TIP3 H1 HT 0.417000 1.00800 0 + 35057 TIP3 3597 TIP3 H2 HT 0.417000 1.00800 0 + 35058 TIP3 3598 TIP3 OH2 OT -0.834000 15.9994 0 + 35059 TIP3 3598 TIP3 H1 HT 0.417000 1.00800 0 + 35060 TIP3 3598 TIP3 H2 HT 0.417000 1.00800 0 + 35061 TIP3 3599 TIP3 OH2 OT -0.834000 15.9994 0 + 35062 TIP3 3599 TIP3 H1 HT 0.417000 1.00800 0 + 35063 TIP3 3599 TIP3 H2 HT 0.417000 1.00800 0 + 35064 TIP3 3600 TIP3 OH2 OT -0.834000 15.9994 0 + 35065 TIP3 3600 TIP3 H1 HT 0.417000 1.00800 0 + 35066 TIP3 3600 TIP3 H2 HT 0.417000 1.00800 0 + 35067 TIP3 3601 TIP3 OH2 OT -0.834000 15.9994 0 + 35068 TIP3 3601 TIP3 H1 HT 0.417000 1.00800 0 + 35069 TIP3 3601 TIP3 H2 HT 0.417000 1.00800 0 + 35070 TIP3 3602 TIP3 OH2 OT -0.834000 15.9994 0 + 35071 TIP3 3602 TIP3 H1 HT 0.417000 1.00800 0 + 35072 TIP3 3602 TIP3 H2 HT 0.417000 1.00800 0 + 35073 TIP3 3603 TIP3 OH2 OT -0.834000 15.9994 0 + 35074 TIP3 3603 TIP3 H1 HT 0.417000 1.00800 0 + 35075 TIP3 3603 TIP3 H2 HT 0.417000 1.00800 0 + 35076 TIP3 3604 TIP3 OH2 OT -0.834000 15.9994 0 + 35077 TIP3 3604 TIP3 H1 HT 0.417000 1.00800 0 + 35078 TIP3 3604 TIP3 H2 HT 0.417000 1.00800 0 + 35079 TIP3 3605 TIP3 OH2 OT -0.834000 15.9994 0 + 35080 TIP3 3605 TIP3 H1 HT 0.417000 1.00800 0 + 35081 TIP3 3605 TIP3 H2 HT 0.417000 1.00800 0 + 35082 TIP3 3606 TIP3 OH2 OT -0.834000 15.9994 0 + 35083 TIP3 3606 TIP3 H1 HT 0.417000 1.00800 0 + 35084 TIP3 3606 TIP3 H2 HT 0.417000 1.00800 0 + 35085 TIP3 3607 TIP3 OH2 OT -0.834000 15.9994 0 + 35086 TIP3 3607 TIP3 H1 HT 0.417000 1.00800 0 + 35087 TIP3 3607 TIP3 H2 HT 0.417000 1.00800 0 + 35088 TIP3 3608 TIP3 OH2 OT -0.834000 15.9994 0 + 35089 TIP3 3608 TIP3 H1 HT 0.417000 1.00800 0 + 35090 TIP3 3608 TIP3 H2 HT 0.417000 1.00800 0 + 35091 TIP3 3609 TIP3 OH2 OT -0.834000 15.9994 0 + 35092 TIP3 3609 TIP3 H1 HT 0.417000 1.00800 0 + 35093 TIP3 3609 TIP3 H2 HT 0.417000 1.00800 0 + 35094 TIP3 3610 TIP3 OH2 OT -0.834000 15.9994 0 + 35095 TIP3 3610 TIP3 H1 HT 0.417000 1.00800 0 + 35096 TIP3 3610 TIP3 H2 HT 0.417000 1.00800 0 + 35097 TIP3 3611 TIP3 OH2 OT -0.834000 15.9994 0 + 35098 TIP3 3611 TIP3 H1 HT 0.417000 1.00800 0 + 35099 TIP3 3611 TIP3 H2 HT 0.417000 1.00800 0 + 35100 TIP3 3612 TIP3 OH2 OT -0.834000 15.9994 0 + 35101 TIP3 3612 TIP3 H1 HT 0.417000 1.00800 0 + 35102 TIP3 3612 TIP3 H2 HT 0.417000 1.00800 0 + 35103 TIP3 3613 TIP3 OH2 OT -0.834000 15.9994 0 + 35104 TIP3 3613 TIP3 H1 HT 0.417000 1.00800 0 + 35105 TIP3 3613 TIP3 H2 HT 0.417000 1.00800 0 + 35106 TIP3 3614 TIP3 OH2 OT -0.834000 15.9994 0 + 35107 TIP3 3614 TIP3 H1 HT 0.417000 1.00800 0 + 35108 TIP3 3614 TIP3 H2 HT 0.417000 1.00800 0 + 35109 TIP3 3615 TIP3 OH2 OT -0.834000 15.9994 0 + 35110 TIP3 3615 TIP3 H1 HT 0.417000 1.00800 0 + 35111 TIP3 3615 TIP3 H2 HT 0.417000 1.00800 0 + 35112 TIP3 3616 TIP3 OH2 OT -0.834000 15.9994 0 + 35113 TIP3 3616 TIP3 H1 HT 0.417000 1.00800 0 + 35114 TIP3 3616 TIP3 H2 HT 0.417000 1.00800 0 + 35115 TIP3 3617 TIP3 OH2 OT -0.834000 15.9994 0 + 35116 TIP3 3617 TIP3 H1 HT 0.417000 1.00800 0 + 35117 TIP3 3617 TIP3 H2 HT 0.417000 1.00800 0 + 35118 TIP3 3618 TIP3 OH2 OT -0.834000 15.9994 0 + 35119 TIP3 3618 TIP3 H1 HT 0.417000 1.00800 0 + 35120 TIP3 3618 TIP3 H2 HT 0.417000 1.00800 0 + 35121 TIP3 3619 TIP3 OH2 OT -0.834000 15.9994 0 + 35122 TIP3 3619 TIP3 H1 HT 0.417000 1.00800 0 + 35123 TIP3 3619 TIP3 H2 HT 0.417000 1.00800 0 + 35124 TIP3 3620 TIP3 OH2 OT -0.834000 15.9994 0 + 35125 TIP3 3620 TIP3 H1 HT 0.417000 1.00800 0 + 35126 TIP3 3620 TIP3 H2 HT 0.417000 1.00800 0 + 35127 TIP3 3621 TIP3 OH2 OT -0.834000 15.9994 0 + 35128 TIP3 3621 TIP3 H1 HT 0.417000 1.00800 0 + 35129 TIP3 3621 TIP3 H2 HT 0.417000 1.00800 0 + 35130 TIP3 3622 TIP3 OH2 OT -0.834000 15.9994 0 + 35131 TIP3 3622 TIP3 H1 HT 0.417000 1.00800 0 + 35132 TIP3 3622 TIP3 H2 HT 0.417000 1.00800 0 + 35133 TIP3 3623 TIP3 OH2 OT -0.834000 15.9994 0 + 35134 TIP3 3623 TIP3 H1 HT 0.417000 1.00800 0 + 35135 TIP3 3623 TIP3 H2 HT 0.417000 1.00800 0 + 35136 TIP3 3624 TIP3 OH2 OT -0.834000 15.9994 0 + 35137 TIP3 3624 TIP3 H1 HT 0.417000 1.00800 0 + 35138 TIP3 3624 TIP3 H2 HT 0.417000 1.00800 0 + 35139 TIP3 3625 TIP3 OH2 OT -0.834000 15.9994 0 + 35140 TIP3 3625 TIP3 H1 HT 0.417000 1.00800 0 + 35141 TIP3 3625 TIP3 H2 HT 0.417000 1.00800 0 + 35142 TIP3 3626 TIP3 OH2 OT -0.834000 15.9994 0 + 35143 TIP3 3626 TIP3 H1 HT 0.417000 1.00800 0 + 35144 TIP3 3626 TIP3 H2 HT 0.417000 1.00800 0 + 35145 TIP3 3627 TIP3 OH2 OT -0.834000 15.9994 0 + 35146 TIP3 3627 TIP3 H1 HT 0.417000 1.00800 0 + 35147 TIP3 3627 TIP3 H2 HT 0.417000 1.00800 0 + 35148 TIP3 3628 TIP3 OH2 OT -0.834000 15.9994 0 + 35149 TIP3 3628 TIP3 H1 HT 0.417000 1.00800 0 + 35150 TIP3 3628 TIP3 H2 HT 0.417000 1.00800 0 + 35151 TIP3 3629 TIP3 OH2 OT -0.834000 15.9994 0 + 35152 TIP3 3629 TIP3 H1 HT 0.417000 1.00800 0 + 35153 TIP3 3629 TIP3 H2 HT 0.417000 1.00800 0 + 35154 TIP3 3630 TIP3 OH2 OT -0.834000 15.9994 0 + 35155 TIP3 3630 TIP3 H1 HT 0.417000 1.00800 0 + 35156 TIP3 3630 TIP3 H2 HT 0.417000 1.00800 0 + 35157 TIP3 3631 TIP3 OH2 OT -0.834000 15.9994 0 + 35158 TIP3 3631 TIP3 H1 HT 0.417000 1.00800 0 + 35159 TIP3 3631 TIP3 H2 HT 0.417000 1.00800 0 + 35160 TIP3 3632 TIP3 OH2 OT -0.834000 15.9994 0 + 35161 TIP3 3632 TIP3 H1 HT 0.417000 1.00800 0 + 35162 TIP3 3632 TIP3 H2 HT 0.417000 1.00800 0 + 35163 TIP3 3633 TIP3 OH2 OT -0.834000 15.9994 0 + 35164 TIP3 3633 TIP3 H1 HT 0.417000 1.00800 0 + 35165 TIP3 3633 TIP3 H2 HT 0.417000 1.00800 0 + 35166 TIP3 3634 TIP3 OH2 OT -0.834000 15.9994 0 + 35167 TIP3 3634 TIP3 H1 HT 0.417000 1.00800 0 + 35168 TIP3 3634 TIP3 H2 HT 0.417000 1.00800 0 + 35169 TIP3 3635 TIP3 OH2 OT -0.834000 15.9994 0 + 35170 TIP3 3635 TIP3 H1 HT 0.417000 1.00800 0 + 35171 TIP3 3635 TIP3 H2 HT 0.417000 1.00800 0 + 35172 TIP3 3636 TIP3 OH2 OT -0.834000 15.9994 0 + 35173 TIP3 3636 TIP3 H1 HT 0.417000 1.00800 0 + 35174 TIP3 3636 TIP3 H2 HT 0.417000 1.00800 0 + 35175 TIP3 3637 TIP3 OH2 OT -0.834000 15.9994 0 + 35176 TIP3 3637 TIP3 H1 HT 0.417000 1.00800 0 + 35177 TIP3 3637 TIP3 H2 HT 0.417000 1.00800 0 + 35178 TIP3 3638 TIP3 OH2 OT -0.834000 15.9994 0 + 35179 TIP3 3638 TIP3 H1 HT 0.417000 1.00800 0 + 35180 TIP3 3638 TIP3 H2 HT 0.417000 1.00800 0 + 35181 TIP3 3639 TIP3 OH2 OT -0.834000 15.9994 0 + 35182 TIP3 3639 TIP3 H1 HT 0.417000 1.00800 0 + 35183 TIP3 3639 TIP3 H2 HT 0.417000 1.00800 0 + 35184 TIP3 3640 TIP3 OH2 OT -0.834000 15.9994 0 + 35185 TIP3 3640 TIP3 H1 HT 0.417000 1.00800 0 + 35186 TIP3 3640 TIP3 H2 HT 0.417000 1.00800 0 + 35187 TIP3 3641 TIP3 OH2 OT -0.834000 15.9994 0 + 35188 TIP3 3641 TIP3 H1 HT 0.417000 1.00800 0 + 35189 TIP3 3641 TIP3 H2 HT 0.417000 1.00800 0 + 35190 TIP3 3642 TIP3 OH2 OT -0.834000 15.9994 0 + 35191 TIP3 3642 TIP3 H1 HT 0.417000 1.00800 0 + 35192 TIP3 3642 TIP3 H2 HT 0.417000 1.00800 0 + 35193 TIP3 3643 TIP3 OH2 OT -0.834000 15.9994 0 + 35194 TIP3 3643 TIP3 H1 HT 0.417000 1.00800 0 + 35195 TIP3 3643 TIP3 H2 HT 0.417000 1.00800 0 + 35196 TIP3 3644 TIP3 OH2 OT -0.834000 15.9994 0 + 35197 TIP3 3644 TIP3 H1 HT 0.417000 1.00800 0 + 35198 TIP3 3644 TIP3 H2 HT 0.417000 1.00800 0 + 35199 TIP3 3645 TIP3 OH2 OT -0.834000 15.9994 0 + 35200 TIP3 3645 TIP3 H1 HT 0.417000 1.00800 0 + 35201 TIP3 3645 TIP3 H2 HT 0.417000 1.00800 0 + 35202 TIP3 3646 TIP3 OH2 OT -0.834000 15.9994 0 + 35203 TIP3 3646 TIP3 H1 HT 0.417000 1.00800 0 + 35204 TIP3 3646 TIP3 H2 HT 0.417000 1.00800 0 + 35205 TIP3 3647 TIP3 OH2 OT -0.834000 15.9994 0 + 35206 TIP3 3647 TIP3 H1 HT 0.417000 1.00800 0 + 35207 TIP3 3647 TIP3 H2 HT 0.417000 1.00800 0 + 35208 TIP3 3648 TIP3 OH2 OT -0.834000 15.9994 0 + 35209 TIP3 3648 TIP3 H1 HT 0.417000 1.00800 0 + 35210 TIP3 3648 TIP3 H2 HT 0.417000 1.00800 0 + 35211 TIP3 3649 TIP3 OH2 OT -0.834000 15.9994 0 + 35212 TIP3 3649 TIP3 H1 HT 0.417000 1.00800 0 + 35213 TIP3 3649 TIP3 H2 HT 0.417000 1.00800 0 + 35214 TIP3 3650 TIP3 OH2 OT -0.834000 15.9994 0 + 35215 TIP3 3650 TIP3 H1 HT 0.417000 1.00800 0 + 35216 TIP3 3650 TIP3 H2 HT 0.417000 1.00800 0 + 35217 TIP3 3651 TIP3 OH2 OT -0.834000 15.9994 0 + 35218 TIP3 3651 TIP3 H1 HT 0.417000 1.00800 0 + 35219 TIP3 3651 TIP3 H2 HT 0.417000 1.00800 0 + 35220 TIP3 3652 TIP3 OH2 OT -0.834000 15.9994 0 + 35221 TIP3 3652 TIP3 H1 HT 0.417000 1.00800 0 + 35222 TIP3 3652 TIP3 H2 HT 0.417000 1.00800 0 + 35223 TIP3 3653 TIP3 OH2 OT -0.834000 15.9994 0 + 35224 TIP3 3653 TIP3 H1 HT 0.417000 1.00800 0 + 35225 TIP3 3653 TIP3 H2 HT 0.417000 1.00800 0 + 35226 TIP3 3654 TIP3 OH2 OT -0.834000 15.9994 0 + 35227 TIP3 3654 TIP3 H1 HT 0.417000 1.00800 0 + 35228 TIP3 3654 TIP3 H2 HT 0.417000 1.00800 0 + 35229 TIP3 3655 TIP3 OH2 OT -0.834000 15.9994 0 + 35230 TIP3 3655 TIP3 H1 HT 0.417000 1.00800 0 + 35231 TIP3 3655 TIP3 H2 HT 0.417000 1.00800 0 + 35232 TIP3 3656 TIP3 OH2 OT -0.834000 15.9994 0 + 35233 TIP3 3656 TIP3 H1 HT 0.417000 1.00800 0 + 35234 TIP3 3656 TIP3 H2 HT 0.417000 1.00800 0 + 35235 TIP3 3657 TIP3 OH2 OT -0.834000 15.9994 0 + 35236 TIP3 3657 TIP3 H1 HT 0.417000 1.00800 0 + 35237 TIP3 3657 TIP3 H2 HT 0.417000 1.00800 0 + 35238 TIP3 3658 TIP3 OH2 OT -0.834000 15.9994 0 + 35239 TIP3 3658 TIP3 H1 HT 0.417000 1.00800 0 + 35240 TIP3 3658 TIP3 H2 HT 0.417000 1.00800 0 + 35241 TIP3 3659 TIP3 OH2 OT -0.834000 15.9994 0 + 35242 TIP3 3659 TIP3 H1 HT 0.417000 1.00800 0 + 35243 TIP3 3659 TIP3 H2 HT 0.417000 1.00800 0 + 35244 TIP3 3660 TIP3 OH2 OT -0.834000 15.9994 0 + 35245 TIP3 3660 TIP3 H1 HT 0.417000 1.00800 0 + 35246 TIP3 3660 TIP3 H2 HT 0.417000 1.00800 0 + 35247 TIP3 3661 TIP3 OH2 OT -0.834000 15.9994 0 + 35248 TIP3 3661 TIP3 H1 HT 0.417000 1.00800 0 + 35249 TIP3 3661 TIP3 H2 HT 0.417000 1.00800 0 + 35250 TIP3 3662 TIP3 OH2 OT -0.834000 15.9994 0 + 35251 TIP3 3662 TIP3 H1 HT 0.417000 1.00800 0 + 35252 TIP3 3662 TIP3 H2 HT 0.417000 1.00800 0 + 35253 TIP3 3663 TIP3 OH2 OT -0.834000 15.9994 0 + 35254 TIP3 3663 TIP3 H1 HT 0.417000 1.00800 0 + 35255 TIP3 3663 TIP3 H2 HT 0.417000 1.00800 0 + 35256 TIP3 3664 TIP3 OH2 OT -0.834000 15.9994 0 + 35257 TIP3 3664 TIP3 H1 HT 0.417000 1.00800 0 + 35258 TIP3 3664 TIP3 H2 HT 0.417000 1.00800 0 + 35259 TIP3 3665 TIP3 OH2 OT -0.834000 15.9994 0 + 35260 TIP3 3665 TIP3 H1 HT 0.417000 1.00800 0 + 35261 TIP3 3665 TIP3 H2 HT 0.417000 1.00800 0 + 35262 TIP3 3666 TIP3 OH2 OT -0.834000 15.9994 0 + 35263 TIP3 3666 TIP3 H1 HT 0.417000 1.00800 0 + 35264 TIP3 3666 TIP3 H2 HT 0.417000 1.00800 0 + 35265 TIP3 3667 TIP3 OH2 OT -0.834000 15.9994 0 + 35266 TIP3 3667 TIP3 H1 HT 0.417000 1.00800 0 + 35267 TIP3 3667 TIP3 H2 HT 0.417000 1.00800 0 + 35268 TIP3 3668 TIP3 OH2 OT -0.834000 15.9994 0 + 35269 TIP3 3668 TIP3 H1 HT 0.417000 1.00800 0 + 35270 TIP3 3668 TIP3 H2 HT 0.417000 1.00800 0 + 35271 TIP3 3669 TIP3 OH2 OT -0.834000 15.9994 0 + 35272 TIP3 3669 TIP3 H1 HT 0.417000 1.00800 0 + 35273 TIP3 3669 TIP3 H2 HT 0.417000 1.00800 0 + 35274 TIP3 3670 TIP3 OH2 OT -0.834000 15.9994 0 + 35275 TIP3 3670 TIP3 H1 HT 0.417000 1.00800 0 + 35276 TIP3 3670 TIP3 H2 HT 0.417000 1.00800 0 + 35277 TIP3 3671 TIP3 OH2 OT -0.834000 15.9994 0 + 35278 TIP3 3671 TIP3 H1 HT 0.417000 1.00800 0 + 35279 TIP3 3671 TIP3 H2 HT 0.417000 1.00800 0 + 35280 TIP3 3672 TIP3 OH2 OT -0.834000 15.9994 0 + 35281 TIP3 3672 TIP3 H1 HT 0.417000 1.00800 0 + 35282 TIP3 3672 TIP3 H2 HT 0.417000 1.00800 0 + 35283 TIP3 3673 TIP3 OH2 OT -0.834000 15.9994 0 + 35284 TIP3 3673 TIP3 H1 HT 0.417000 1.00800 0 + 35285 TIP3 3673 TIP3 H2 HT 0.417000 1.00800 0 + 35286 TIP3 3674 TIP3 OH2 OT -0.834000 15.9994 0 + 35287 TIP3 3674 TIP3 H1 HT 0.417000 1.00800 0 + 35288 TIP3 3674 TIP3 H2 HT 0.417000 1.00800 0 + 35289 TIP3 3675 TIP3 OH2 OT -0.834000 15.9994 0 + 35290 TIP3 3675 TIP3 H1 HT 0.417000 1.00800 0 + 35291 TIP3 3675 TIP3 H2 HT 0.417000 1.00800 0 + 35292 TIP3 3676 TIP3 OH2 OT -0.834000 15.9994 0 + 35293 TIP3 3676 TIP3 H1 HT 0.417000 1.00800 0 + 35294 TIP3 3676 TIP3 H2 HT 0.417000 1.00800 0 + 35295 TIP3 3677 TIP3 OH2 OT -0.834000 15.9994 0 + 35296 TIP3 3677 TIP3 H1 HT 0.417000 1.00800 0 + 35297 TIP3 3677 TIP3 H2 HT 0.417000 1.00800 0 + 35298 TIP3 3678 TIP3 OH2 OT -0.834000 15.9994 0 + 35299 TIP3 3678 TIP3 H1 HT 0.417000 1.00800 0 + 35300 TIP3 3678 TIP3 H2 HT 0.417000 1.00800 0 + 35301 TIP3 3679 TIP3 OH2 OT -0.834000 15.9994 0 + 35302 TIP3 3679 TIP3 H1 HT 0.417000 1.00800 0 + 35303 TIP3 3679 TIP3 H2 HT 0.417000 1.00800 0 + 35304 TIP3 3680 TIP3 OH2 OT -0.834000 15.9994 0 + 35305 TIP3 3680 TIP3 H1 HT 0.417000 1.00800 0 + 35306 TIP3 3680 TIP3 H2 HT 0.417000 1.00800 0 + 35307 TIP3 3681 TIP3 OH2 OT -0.834000 15.9994 0 + 35308 TIP3 3681 TIP3 H1 HT 0.417000 1.00800 0 + 35309 TIP3 3681 TIP3 H2 HT 0.417000 1.00800 0 + 35310 TIP3 3682 TIP3 OH2 OT -0.834000 15.9994 0 + 35311 TIP3 3682 TIP3 H1 HT 0.417000 1.00800 0 + 35312 TIP3 3682 TIP3 H2 HT 0.417000 1.00800 0 + 35313 TIP3 3683 TIP3 OH2 OT -0.834000 15.9994 0 + 35314 TIP3 3683 TIP3 H1 HT 0.417000 1.00800 0 + 35315 TIP3 3683 TIP3 H2 HT 0.417000 1.00800 0 + 35316 TIP3 3684 TIP3 OH2 OT -0.834000 15.9994 0 + 35317 TIP3 3684 TIP3 H1 HT 0.417000 1.00800 0 + 35318 TIP3 3684 TIP3 H2 HT 0.417000 1.00800 0 + 35319 TIP3 3685 TIP3 OH2 OT -0.834000 15.9994 0 + 35320 TIP3 3685 TIP3 H1 HT 0.417000 1.00800 0 + 35321 TIP3 3685 TIP3 H2 HT 0.417000 1.00800 0 + 35322 TIP3 3686 TIP3 OH2 OT -0.834000 15.9994 0 + 35323 TIP3 3686 TIP3 H1 HT 0.417000 1.00800 0 + 35324 TIP3 3686 TIP3 H2 HT 0.417000 1.00800 0 + 35325 TIP3 3687 TIP3 OH2 OT -0.834000 15.9994 0 + 35326 TIP3 3687 TIP3 H1 HT 0.417000 1.00800 0 + 35327 TIP3 3687 TIP3 H2 HT 0.417000 1.00800 0 + 35328 TIP3 3688 TIP3 OH2 OT -0.834000 15.9994 0 + 35329 TIP3 3688 TIP3 H1 HT 0.417000 1.00800 0 + 35330 TIP3 3688 TIP3 H2 HT 0.417000 1.00800 0 + 35331 TIP3 3689 TIP3 OH2 OT -0.834000 15.9994 0 + 35332 TIP3 3689 TIP3 H1 HT 0.417000 1.00800 0 + 35333 TIP3 3689 TIP3 H2 HT 0.417000 1.00800 0 + 35334 TIP3 3690 TIP3 OH2 OT -0.834000 15.9994 0 + 35335 TIP3 3690 TIP3 H1 HT 0.417000 1.00800 0 + 35336 TIP3 3690 TIP3 H2 HT 0.417000 1.00800 0 + 35337 TIP3 3691 TIP3 OH2 OT -0.834000 15.9994 0 + 35338 TIP3 3691 TIP3 H1 HT 0.417000 1.00800 0 + 35339 TIP3 3691 TIP3 H2 HT 0.417000 1.00800 0 + 35340 TIP3 3692 TIP3 OH2 OT -0.834000 15.9994 0 + 35341 TIP3 3692 TIP3 H1 HT 0.417000 1.00800 0 + 35342 TIP3 3692 TIP3 H2 HT 0.417000 1.00800 0 + 35343 TIP3 3693 TIP3 OH2 OT -0.834000 15.9994 0 + 35344 TIP3 3693 TIP3 H1 HT 0.417000 1.00800 0 + 35345 TIP3 3693 TIP3 H2 HT 0.417000 1.00800 0 + 35346 TIP3 3694 TIP3 OH2 OT -0.834000 15.9994 0 + 35347 TIP3 3694 TIP3 H1 HT 0.417000 1.00800 0 + 35348 TIP3 3694 TIP3 H2 HT 0.417000 1.00800 0 + 35349 TIP3 3695 TIP3 OH2 OT -0.834000 15.9994 0 + 35350 TIP3 3695 TIP3 H1 HT 0.417000 1.00800 0 + 35351 TIP3 3695 TIP3 H2 HT 0.417000 1.00800 0 + 35352 TIP3 3696 TIP3 OH2 OT -0.834000 15.9994 0 + 35353 TIP3 3696 TIP3 H1 HT 0.417000 1.00800 0 + 35354 TIP3 3696 TIP3 H2 HT 0.417000 1.00800 0 + 35355 TIP3 3697 TIP3 OH2 OT -0.834000 15.9994 0 + 35356 TIP3 3697 TIP3 H1 HT 0.417000 1.00800 0 + 35357 TIP3 3697 TIP3 H2 HT 0.417000 1.00800 0 + 35358 TIP3 3698 TIP3 OH2 OT -0.834000 15.9994 0 + 35359 TIP3 3698 TIP3 H1 HT 0.417000 1.00800 0 + 35360 TIP3 3698 TIP3 H2 HT 0.417000 1.00800 0 + 35361 TIP3 3699 TIP3 OH2 OT -0.834000 15.9994 0 + 35362 TIP3 3699 TIP3 H1 HT 0.417000 1.00800 0 + 35363 TIP3 3699 TIP3 H2 HT 0.417000 1.00800 0 + 35364 TIP3 3700 TIP3 OH2 OT -0.834000 15.9994 0 + 35365 TIP3 3700 TIP3 H1 HT 0.417000 1.00800 0 + 35366 TIP3 3700 TIP3 H2 HT 0.417000 1.00800 0 + 35367 TIP3 3701 TIP3 OH2 OT -0.834000 15.9994 0 + 35368 TIP3 3701 TIP3 H1 HT 0.417000 1.00800 0 + 35369 TIP3 3701 TIP3 H2 HT 0.417000 1.00800 0 + 35370 TIP3 3702 TIP3 OH2 OT -0.834000 15.9994 0 + 35371 TIP3 3702 TIP3 H1 HT 0.417000 1.00800 0 + 35372 TIP3 3702 TIP3 H2 HT 0.417000 1.00800 0 + 35373 TIP3 3703 TIP3 OH2 OT -0.834000 15.9994 0 + 35374 TIP3 3703 TIP3 H1 HT 0.417000 1.00800 0 + 35375 TIP3 3703 TIP3 H2 HT 0.417000 1.00800 0 + 35376 TIP3 3704 TIP3 OH2 OT -0.834000 15.9994 0 + 35377 TIP3 3704 TIP3 H1 HT 0.417000 1.00800 0 + 35378 TIP3 3704 TIP3 H2 HT 0.417000 1.00800 0 + 35379 TIP3 3705 TIP3 OH2 OT -0.834000 15.9994 0 + 35380 TIP3 3705 TIP3 H1 HT 0.417000 1.00800 0 + 35381 TIP3 3705 TIP3 H2 HT 0.417000 1.00800 0 + 35382 TIP3 3706 TIP3 OH2 OT -0.834000 15.9994 0 + 35383 TIP3 3706 TIP3 H1 HT 0.417000 1.00800 0 + 35384 TIP3 3706 TIP3 H2 HT 0.417000 1.00800 0 + 35385 TIP3 3707 TIP3 OH2 OT -0.834000 15.9994 0 + 35386 TIP3 3707 TIP3 H1 HT 0.417000 1.00800 0 + 35387 TIP3 3707 TIP3 H2 HT 0.417000 1.00800 0 + 35388 TIP3 3708 TIP3 OH2 OT -0.834000 15.9994 0 + 35389 TIP3 3708 TIP3 H1 HT 0.417000 1.00800 0 + 35390 TIP3 3708 TIP3 H2 HT 0.417000 1.00800 0 + 35391 TIP3 3709 TIP3 OH2 OT -0.834000 15.9994 0 + 35392 TIP3 3709 TIP3 H1 HT 0.417000 1.00800 0 + 35393 TIP3 3709 TIP3 H2 HT 0.417000 1.00800 0 + 35394 TIP3 3710 TIP3 OH2 OT -0.834000 15.9994 0 + 35395 TIP3 3710 TIP3 H1 HT 0.417000 1.00800 0 + 35396 TIP3 3710 TIP3 H2 HT 0.417000 1.00800 0 + 35397 TIP3 3711 TIP3 OH2 OT -0.834000 15.9994 0 + 35398 TIP3 3711 TIP3 H1 HT 0.417000 1.00800 0 + 35399 TIP3 3711 TIP3 H2 HT 0.417000 1.00800 0 + 35400 TIP3 3712 TIP3 OH2 OT -0.834000 15.9994 0 + 35401 TIP3 3712 TIP3 H1 HT 0.417000 1.00800 0 + 35402 TIP3 3712 TIP3 H2 HT 0.417000 1.00800 0 + 35403 TIP3 3713 TIP3 OH2 OT -0.834000 15.9994 0 + 35404 TIP3 3713 TIP3 H1 HT 0.417000 1.00800 0 + 35405 TIP3 3713 TIP3 H2 HT 0.417000 1.00800 0 + 35406 TIP3 3714 TIP3 OH2 OT -0.834000 15.9994 0 + 35407 TIP3 3714 TIP3 H1 HT 0.417000 1.00800 0 + 35408 TIP3 3714 TIP3 H2 HT 0.417000 1.00800 0 + 35409 TIP3 3715 TIP3 OH2 OT -0.834000 15.9994 0 + 35410 TIP3 3715 TIP3 H1 HT 0.417000 1.00800 0 + 35411 TIP3 3715 TIP3 H2 HT 0.417000 1.00800 0 + 35412 TIP3 3716 TIP3 OH2 OT -0.834000 15.9994 0 + 35413 TIP3 3716 TIP3 H1 HT 0.417000 1.00800 0 + 35414 TIP3 3716 TIP3 H2 HT 0.417000 1.00800 0 + 35415 TIP3 3717 TIP3 OH2 OT -0.834000 15.9994 0 + 35416 TIP3 3717 TIP3 H1 HT 0.417000 1.00800 0 + 35417 TIP3 3717 TIP3 H2 HT 0.417000 1.00800 0 + 35418 TIP3 3718 TIP3 OH2 OT -0.834000 15.9994 0 + 35419 TIP3 3718 TIP3 H1 HT 0.417000 1.00800 0 + 35420 TIP3 3718 TIP3 H2 HT 0.417000 1.00800 0 + 35421 TIP3 3719 TIP3 OH2 OT -0.834000 15.9994 0 + 35422 TIP3 3719 TIP3 H1 HT 0.417000 1.00800 0 + 35423 TIP3 3719 TIP3 H2 HT 0.417000 1.00800 0 + 35424 TIP3 3720 TIP3 OH2 OT -0.834000 15.9994 0 + 35425 TIP3 3720 TIP3 H1 HT 0.417000 1.00800 0 + 35426 TIP3 3720 TIP3 H2 HT 0.417000 1.00800 0 + 35427 TIP3 3721 TIP3 OH2 OT -0.834000 15.9994 0 + 35428 TIP3 3721 TIP3 H1 HT 0.417000 1.00800 0 + 35429 TIP3 3721 TIP3 H2 HT 0.417000 1.00800 0 + 35430 TIP3 3722 TIP3 OH2 OT -0.834000 15.9994 0 + 35431 TIP3 3722 TIP3 H1 HT 0.417000 1.00800 0 + 35432 TIP3 3722 TIP3 H2 HT 0.417000 1.00800 0 + 35433 TIP3 3723 TIP3 OH2 OT -0.834000 15.9994 0 + 35434 TIP3 3723 TIP3 H1 HT 0.417000 1.00800 0 + 35435 TIP3 3723 TIP3 H2 HT 0.417000 1.00800 0 + 35436 TIP3 3724 TIP3 OH2 OT -0.834000 15.9994 0 + 35437 TIP3 3724 TIP3 H1 HT 0.417000 1.00800 0 + 35438 TIP3 3724 TIP3 H2 HT 0.417000 1.00800 0 + 35439 TIP3 3725 TIP3 OH2 OT -0.834000 15.9994 0 + 35440 TIP3 3725 TIP3 H1 HT 0.417000 1.00800 0 + 35441 TIP3 3725 TIP3 H2 HT 0.417000 1.00800 0 + 35442 TIP3 3726 TIP3 OH2 OT -0.834000 15.9994 0 + 35443 TIP3 3726 TIP3 H1 HT 0.417000 1.00800 0 + 35444 TIP3 3726 TIP3 H2 HT 0.417000 1.00800 0 + 35445 TIP3 3727 TIP3 OH2 OT -0.834000 15.9994 0 + 35446 TIP3 3727 TIP3 H1 HT 0.417000 1.00800 0 + 35447 TIP3 3727 TIP3 H2 HT 0.417000 1.00800 0 + 35448 TIP3 3728 TIP3 OH2 OT -0.834000 15.9994 0 + 35449 TIP3 3728 TIP3 H1 HT 0.417000 1.00800 0 + 35450 TIP3 3728 TIP3 H2 HT 0.417000 1.00800 0 + 35451 TIP3 3729 TIP3 OH2 OT -0.834000 15.9994 0 + 35452 TIP3 3729 TIP3 H1 HT 0.417000 1.00800 0 + 35453 TIP3 3729 TIP3 H2 HT 0.417000 1.00800 0 + 35454 TIP3 3730 TIP3 OH2 OT -0.834000 15.9994 0 + 35455 TIP3 3730 TIP3 H1 HT 0.417000 1.00800 0 + 35456 TIP3 3730 TIP3 H2 HT 0.417000 1.00800 0 + 35457 TIP3 3731 TIP3 OH2 OT -0.834000 15.9994 0 + 35458 TIP3 3731 TIP3 H1 HT 0.417000 1.00800 0 + 35459 TIP3 3731 TIP3 H2 HT 0.417000 1.00800 0 + 35460 TIP3 3732 TIP3 OH2 OT -0.834000 15.9994 0 + 35461 TIP3 3732 TIP3 H1 HT 0.417000 1.00800 0 + 35462 TIP3 3732 TIP3 H2 HT 0.417000 1.00800 0 + 35463 TIP3 3733 TIP3 OH2 OT -0.834000 15.9994 0 + 35464 TIP3 3733 TIP3 H1 HT 0.417000 1.00800 0 + 35465 TIP3 3733 TIP3 H2 HT 0.417000 1.00800 0 + 35466 TIP3 3734 TIP3 OH2 OT -0.834000 15.9994 0 + 35467 TIP3 3734 TIP3 H1 HT 0.417000 1.00800 0 + 35468 TIP3 3734 TIP3 H2 HT 0.417000 1.00800 0 + 35469 TIP3 3735 TIP3 OH2 OT -0.834000 15.9994 0 + 35470 TIP3 3735 TIP3 H1 HT 0.417000 1.00800 0 + 35471 TIP3 3735 TIP3 H2 HT 0.417000 1.00800 0 + 35472 TIP3 3736 TIP3 OH2 OT -0.834000 15.9994 0 + 35473 TIP3 3736 TIP3 H1 HT 0.417000 1.00800 0 + 35474 TIP3 3736 TIP3 H2 HT 0.417000 1.00800 0 + 35475 TIP3 3737 TIP3 OH2 OT -0.834000 15.9994 0 + 35476 TIP3 3737 TIP3 H1 HT 0.417000 1.00800 0 + 35477 TIP3 3737 TIP3 H2 HT 0.417000 1.00800 0 + 35478 TIP3 3738 TIP3 OH2 OT -0.834000 15.9994 0 + 35479 TIP3 3738 TIP3 H1 HT 0.417000 1.00800 0 + 35480 TIP3 3738 TIP3 H2 HT 0.417000 1.00800 0 + 35481 TIP3 3739 TIP3 OH2 OT -0.834000 15.9994 0 + 35482 TIP3 3739 TIP3 H1 HT 0.417000 1.00800 0 + 35483 TIP3 3739 TIP3 H2 HT 0.417000 1.00800 0 + 35484 TIP3 3740 TIP3 OH2 OT -0.834000 15.9994 0 + 35485 TIP3 3740 TIP3 H1 HT 0.417000 1.00800 0 + 35486 TIP3 3740 TIP3 H2 HT 0.417000 1.00800 0 + 35487 TIP3 3741 TIP3 OH2 OT -0.834000 15.9994 0 + 35488 TIP3 3741 TIP3 H1 HT 0.417000 1.00800 0 + 35489 TIP3 3741 TIP3 H2 HT 0.417000 1.00800 0 + 35490 TIP3 3742 TIP3 OH2 OT -0.834000 15.9994 0 + 35491 TIP3 3742 TIP3 H1 HT 0.417000 1.00800 0 + 35492 TIP3 3742 TIP3 H2 HT 0.417000 1.00800 0 + 35493 TIP3 3743 TIP3 OH2 OT -0.834000 15.9994 0 + 35494 TIP3 3743 TIP3 H1 HT 0.417000 1.00800 0 + 35495 TIP3 3743 TIP3 H2 HT 0.417000 1.00800 0 + 35496 TIP3 3744 TIP3 OH2 OT -0.834000 15.9994 0 + 35497 TIP3 3744 TIP3 H1 HT 0.417000 1.00800 0 + 35498 TIP3 3744 TIP3 H2 HT 0.417000 1.00800 0 + 35499 TIP3 3745 TIP3 OH2 OT -0.834000 15.9994 0 + 35500 TIP3 3745 TIP3 H1 HT 0.417000 1.00800 0 + 35501 TIP3 3745 TIP3 H2 HT 0.417000 1.00800 0 + 35502 TIP3 3746 TIP3 OH2 OT -0.834000 15.9994 0 + 35503 TIP3 3746 TIP3 H1 HT 0.417000 1.00800 0 + 35504 TIP3 3746 TIP3 H2 HT 0.417000 1.00800 0 + 35505 TIP3 3747 TIP3 OH2 OT -0.834000 15.9994 0 + 35506 TIP3 3747 TIP3 H1 HT 0.417000 1.00800 0 + 35507 TIP3 3747 TIP3 H2 HT 0.417000 1.00800 0 + 35508 TIP3 3748 TIP3 OH2 OT -0.834000 15.9994 0 + 35509 TIP3 3748 TIP3 H1 HT 0.417000 1.00800 0 + 35510 TIP3 3748 TIP3 H2 HT 0.417000 1.00800 0 + 35511 TIP3 3749 TIP3 OH2 OT -0.834000 15.9994 0 + 35512 TIP3 3749 TIP3 H1 HT 0.417000 1.00800 0 + 35513 TIP3 3749 TIP3 H2 HT 0.417000 1.00800 0 + 35514 TIP3 3750 TIP3 OH2 OT -0.834000 15.9994 0 + 35515 TIP3 3750 TIP3 H1 HT 0.417000 1.00800 0 + 35516 TIP3 3750 TIP3 H2 HT 0.417000 1.00800 0 + 35517 TIP3 3751 TIP3 OH2 OT -0.834000 15.9994 0 + 35518 TIP3 3751 TIP3 H1 HT 0.417000 1.00800 0 + 35519 TIP3 3751 TIP3 H2 HT 0.417000 1.00800 0 + 35520 TIP3 3752 TIP3 OH2 OT -0.834000 15.9994 0 + 35521 TIP3 3752 TIP3 H1 HT 0.417000 1.00800 0 + 35522 TIP3 3752 TIP3 H2 HT 0.417000 1.00800 0 + 35523 TIP3 3753 TIP3 OH2 OT -0.834000 15.9994 0 + 35524 TIP3 3753 TIP3 H1 HT 0.417000 1.00800 0 + 35525 TIP3 3753 TIP3 H2 HT 0.417000 1.00800 0 + 35526 TIP3 3754 TIP3 OH2 OT -0.834000 15.9994 0 + 35527 TIP3 3754 TIP3 H1 HT 0.417000 1.00800 0 + 35528 TIP3 3754 TIP3 H2 HT 0.417000 1.00800 0 + 35529 TIP3 3755 TIP3 OH2 OT -0.834000 15.9994 0 + 35530 TIP3 3755 TIP3 H1 HT 0.417000 1.00800 0 + 35531 TIP3 3755 TIP3 H2 HT 0.417000 1.00800 0 + 35532 TIP3 3756 TIP3 OH2 OT -0.834000 15.9994 0 + 35533 TIP3 3756 TIP3 H1 HT 0.417000 1.00800 0 + 35534 TIP3 3756 TIP3 H2 HT 0.417000 1.00800 0 + 35535 TIP3 3757 TIP3 OH2 OT -0.834000 15.9994 0 + 35536 TIP3 3757 TIP3 H1 HT 0.417000 1.00800 0 + 35537 TIP3 3757 TIP3 H2 HT 0.417000 1.00800 0 + 35538 TIP3 3758 TIP3 OH2 OT -0.834000 15.9994 0 + 35539 TIP3 3758 TIP3 H1 HT 0.417000 1.00800 0 + 35540 TIP3 3758 TIP3 H2 HT 0.417000 1.00800 0 + 35541 TIP3 3759 TIP3 OH2 OT -0.834000 15.9994 0 + 35542 TIP3 3759 TIP3 H1 HT 0.417000 1.00800 0 + 35543 TIP3 3759 TIP3 H2 HT 0.417000 1.00800 0 + 35544 TIP3 3760 TIP3 OH2 OT -0.834000 15.9994 0 + 35545 TIP3 3760 TIP3 H1 HT 0.417000 1.00800 0 + 35546 TIP3 3760 TIP3 H2 HT 0.417000 1.00800 0 + 35547 TIP3 3761 TIP3 OH2 OT -0.834000 15.9994 0 + 35548 TIP3 3761 TIP3 H1 HT 0.417000 1.00800 0 + 35549 TIP3 3761 TIP3 H2 HT 0.417000 1.00800 0 + 35550 TIP3 3762 TIP3 OH2 OT -0.834000 15.9994 0 + 35551 TIP3 3762 TIP3 H1 HT 0.417000 1.00800 0 + 35552 TIP3 3762 TIP3 H2 HT 0.417000 1.00800 0 + 35553 TIP3 3763 TIP3 OH2 OT -0.834000 15.9994 0 + 35554 TIP3 3763 TIP3 H1 HT 0.417000 1.00800 0 + 35555 TIP3 3763 TIP3 H2 HT 0.417000 1.00800 0 + 35556 TIP3 3764 TIP3 OH2 OT -0.834000 15.9994 0 + 35557 TIP3 3764 TIP3 H1 HT 0.417000 1.00800 0 + 35558 TIP3 3764 TIP3 H2 HT 0.417000 1.00800 0 + 35559 TIP3 3765 TIP3 OH2 OT -0.834000 15.9994 0 + 35560 TIP3 3765 TIP3 H1 HT 0.417000 1.00800 0 + 35561 TIP3 3765 TIP3 H2 HT 0.417000 1.00800 0 + 35562 TIP3 3766 TIP3 OH2 OT -0.834000 15.9994 0 + 35563 TIP3 3766 TIP3 H1 HT 0.417000 1.00800 0 + 35564 TIP3 3766 TIP3 H2 HT 0.417000 1.00800 0 + 35565 TIP3 3767 TIP3 OH2 OT -0.834000 15.9994 0 + 35566 TIP3 3767 TIP3 H1 HT 0.417000 1.00800 0 + 35567 TIP3 3767 TIP3 H2 HT 0.417000 1.00800 0 + 35568 TIP3 3768 TIP3 OH2 OT -0.834000 15.9994 0 + 35569 TIP3 3768 TIP3 H1 HT 0.417000 1.00800 0 + 35570 TIP3 3768 TIP3 H2 HT 0.417000 1.00800 0 + 35571 TIP3 3769 TIP3 OH2 OT -0.834000 15.9994 0 + 35572 TIP3 3769 TIP3 H1 HT 0.417000 1.00800 0 + 35573 TIP3 3769 TIP3 H2 HT 0.417000 1.00800 0 + 35574 TIP3 3770 TIP3 OH2 OT -0.834000 15.9994 0 + 35575 TIP3 3770 TIP3 H1 HT 0.417000 1.00800 0 + 35576 TIP3 3770 TIP3 H2 HT 0.417000 1.00800 0 + 35577 TIP3 3771 TIP3 OH2 OT -0.834000 15.9994 0 + 35578 TIP3 3771 TIP3 H1 HT 0.417000 1.00800 0 + 35579 TIP3 3771 TIP3 H2 HT 0.417000 1.00800 0 + 35580 TIP3 3772 TIP3 OH2 OT -0.834000 15.9994 0 + 35581 TIP3 3772 TIP3 H1 HT 0.417000 1.00800 0 + 35582 TIP3 3772 TIP3 H2 HT 0.417000 1.00800 0 + 35583 TIP3 3773 TIP3 OH2 OT -0.834000 15.9994 0 + 35584 TIP3 3773 TIP3 H1 HT 0.417000 1.00800 0 + 35585 TIP3 3773 TIP3 H2 HT 0.417000 1.00800 0 + 35586 TIP3 3774 TIP3 OH2 OT -0.834000 15.9994 0 + 35587 TIP3 3774 TIP3 H1 HT 0.417000 1.00800 0 + 35588 TIP3 3774 TIP3 H2 HT 0.417000 1.00800 0 + 35589 TIP3 3775 TIP3 OH2 OT -0.834000 15.9994 0 + 35590 TIP3 3775 TIP3 H1 HT 0.417000 1.00800 0 + 35591 TIP3 3775 TIP3 H2 HT 0.417000 1.00800 0 + 35592 TIP3 3776 TIP3 OH2 OT -0.834000 15.9994 0 + 35593 TIP3 3776 TIP3 H1 HT 0.417000 1.00800 0 + 35594 TIP3 3776 TIP3 H2 HT 0.417000 1.00800 0 + 35595 TIP3 3777 TIP3 OH2 OT -0.834000 15.9994 0 + 35596 TIP3 3777 TIP3 H1 HT 0.417000 1.00800 0 + 35597 TIP3 3777 TIP3 H2 HT 0.417000 1.00800 0 + 35598 TIP3 3778 TIP3 OH2 OT -0.834000 15.9994 0 + 35599 TIP3 3778 TIP3 H1 HT 0.417000 1.00800 0 + 35600 TIP3 3778 TIP3 H2 HT 0.417000 1.00800 0 + 35601 TIP3 3779 TIP3 OH2 OT -0.834000 15.9994 0 + 35602 TIP3 3779 TIP3 H1 HT 0.417000 1.00800 0 + 35603 TIP3 3779 TIP3 H2 HT 0.417000 1.00800 0 + 35604 TIP3 3780 TIP3 OH2 OT -0.834000 15.9994 0 + 35605 TIP3 3780 TIP3 H1 HT 0.417000 1.00800 0 + 35606 TIP3 3780 TIP3 H2 HT 0.417000 1.00800 0 + 35607 TIP3 3781 TIP3 OH2 OT -0.834000 15.9994 0 + 35608 TIP3 3781 TIP3 H1 HT 0.417000 1.00800 0 + 35609 TIP3 3781 TIP3 H2 HT 0.417000 1.00800 0 + 35610 TIP3 3782 TIP3 OH2 OT -0.834000 15.9994 0 + 35611 TIP3 3782 TIP3 H1 HT 0.417000 1.00800 0 + 35612 TIP3 3782 TIP3 H2 HT 0.417000 1.00800 0 + 35613 TIP3 3783 TIP3 OH2 OT -0.834000 15.9994 0 + 35614 TIP3 3783 TIP3 H1 HT 0.417000 1.00800 0 + 35615 TIP3 3783 TIP3 H2 HT 0.417000 1.00800 0 + 35616 TIP3 3784 TIP3 OH2 OT -0.834000 15.9994 0 + 35617 TIP3 3784 TIP3 H1 HT 0.417000 1.00800 0 + 35618 TIP3 3784 TIP3 H2 HT 0.417000 1.00800 0 + 35619 TIP3 3785 TIP3 OH2 OT -0.834000 15.9994 0 + 35620 TIP3 3785 TIP3 H1 HT 0.417000 1.00800 0 + 35621 TIP3 3785 TIP3 H2 HT 0.417000 1.00800 0 + 35622 TIP3 3786 TIP3 OH2 OT -0.834000 15.9994 0 + 35623 TIP3 3786 TIP3 H1 HT 0.417000 1.00800 0 + 35624 TIP3 3786 TIP3 H2 HT 0.417000 1.00800 0 + 35625 TIP3 3787 TIP3 OH2 OT -0.834000 15.9994 0 + 35626 TIP3 3787 TIP3 H1 HT 0.417000 1.00800 0 + 35627 TIP3 3787 TIP3 H2 HT 0.417000 1.00800 0 + 35628 TIP3 3788 TIP3 OH2 OT -0.834000 15.9994 0 + 35629 TIP3 3788 TIP3 H1 HT 0.417000 1.00800 0 + 35630 TIP3 3788 TIP3 H2 HT 0.417000 1.00800 0 + 35631 TIP3 3789 TIP3 OH2 OT -0.834000 15.9994 0 + 35632 TIP3 3789 TIP3 H1 HT 0.417000 1.00800 0 + 35633 TIP3 3789 TIP3 H2 HT 0.417000 1.00800 0 + 35634 TIP3 3790 TIP3 OH2 OT -0.834000 15.9994 0 + 35635 TIP3 3790 TIP3 H1 HT 0.417000 1.00800 0 + 35636 TIP3 3790 TIP3 H2 HT 0.417000 1.00800 0 + 35637 TIP3 3791 TIP3 OH2 OT -0.834000 15.9994 0 + 35638 TIP3 3791 TIP3 H1 HT 0.417000 1.00800 0 + 35639 TIP3 3791 TIP3 H2 HT 0.417000 1.00800 0 + 35640 TIP3 3792 TIP3 OH2 OT -0.834000 15.9994 0 + 35641 TIP3 3792 TIP3 H1 HT 0.417000 1.00800 0 + 35642 TIP3 3792 TIP3 H2 HT 0.417000 1.00800 0 + 35643 TIP3 3793 TIP3 OH2 OT -0.834000 15.9994 0 + 35644 TIP3 3793 TIP3 H1 HT 0.417000 1.00800 0 + 35645 TIP3 3793 TIP3 H2 HT 0.417000 1.00800 0 + 35646 TIP3 3794 TIP3 OH2 OT -0.834000 15.9994 0 + 35647 TIP3 3794 TIP3 H1 HT 0.417000 1.00800 0 + 35648 TIP3 3794 TIP3 H2 HT 0.417000 1.00800 0 + 35649 TIP3 3795 TIP3 OH2 OT -0.834000 15.9994 0 + 35650 TIP3 3795 TIP3 H1 HT 0.417000 1.00800 0 + 35651 TIP3 3795 TIP3 H2 HT 0.417000 1.00800 0 + 35652 TIP3 3796 TIP3 OH2 OT -0.834000 15.9994 0 + 35653 TIP3 3796 TIP3 H1 HT 0.417000 1.00800 0 + 35654 TIP3 3796 TIP3 H2 HT 0.417000 1.00800 0 + 35655 TIP3 3797 TIP3 OH2 OT -0.834000 15.9994 0 + 35656 TIP3 3797 TIP3 H1 HT 0.417000 1.00800 0 + 35657 TIP3 3797 TIP3 H2 HT 0.417000 1.00800 0 + 35658 TIP3 3798 TIP3 OH2 OT -0.834000 15.9994 0 + 35659 TIP3 3798 TIP3 H1 HT 0.417000 1.00800 0 + 35660 TIP3 3798 TIP3 H2 HT 0.417000 1.00800 0 + 35661 TIP3 3799 TIP3 OH2 OT -0.834000 15.9994 0 + 35662 TIP3 3799 TIP3 H1 HT 0.417000 1.00800 0 + 35663 TIP3 3799 TIP3 H2 HT 0.417000 1.00800 0 + 35664 TIP3 3800 TIP3 OH2 OT -0.834000 15.9994 0 + 35665 TIP3 3800 TIP3 H1 HT 0.417000 1.00800 0 + 35666 TIP3 3800 TIP3 H2 HT 0.417000 1.00800 0 + 35667 TIP3 3801 TIP3 OH2 OT -0.834000 15.9994 0 + 35668 TIP3 3801 TIP3 H1 HT 0.417000 1.00800 0 + 35669 TIP3 3801 TIP3 H2 HT 0.417000 1.00800 0 + 35670 TIP3 3802 TIP3 OH2 OT -0.834000 15.9994 0 + 35671 TIP3 3802 TIP3 H1 HT 0.417000 1.00800 0 + 35672 TIP3 3802 TIP3 H2 HT 0.417000 1.00800 0 + 35673 TIP3 3803 TIP3 OH2 OT -0.834000 15.9994 0 + 35674 TIP3 3803 TIP3 H1 HT 0.417000 1.00800 0 + 35675 TIP3 3803 TIP3 H2 HT 0.417000 1.00800 0 + 35676 TIP3 3804 TIP3 OH2 OT -0.834000 15.9994 0 + 35677 TIP3 3804 TIP3 H1 HT 0.417000 1.00800 0 + 35678 TIP3 3804 TIP3 H2 HT 0.417000 1.00800 0 + 35679 TIP3 3805 TIP3 OH2 OT -0.834000 15.9994 0 + 35680 TIP3 3805 TIP3 H1 HT 0.417000 1.00800 0 + 35681 TIP3 3805 TIP3 H2 HT 0.417000 1.00800 0 + 35682 TIP3 3806 TIP3 OH2 OT -0.834000 15.9994 0 + 35683 TIP3 3806 TIP3 H1 HT 0.417000 1.00800 0 + 35684 TIP3 3806 TIP3 H2 HT 0.417000 1.00800 0 + 35685 TIP3 3807 TIP3 OH2 OT -0.834000 15.9994 0 + 35686 TIP3 3807 TIP3 H1 HT 0.417000 1.00800 0 + 35687 TIP3 3807 TIP3 H2 HT 0.417000 1.00800 0 + 35688 TIP3 3808 TIP3 OH2 OT -0.834000 15.9994 0 + 35689 TIP3 3808 TIP3 H1 HT 0.417000 1.00800 0 + 35690 TIP3 3808 TIP3 H2 HT 0.417000 1.00800 0 + 35691 TIP3 3809 TIP3 OH2 OT -0.834000 15.9994 0 + 35692 TIP3 3809 TIP3 H1 HT 0.417000 1.00800 0 + 35693 TIP3 3809 TIP3 H2 HT 0.417000 1.00800 0 + 35694 TIP3 3810 TIP3 OH2 OT -0.834000 15.9994 0 + 35695 TIP3 3810 TIP3 H1 HT 0.417000 1.00800 0 + 35696 TIP3 3810 TIP3 H2 HT 0.417000 1.00800 0 + 35697 TIP3 3811 TIP3 OH2 OT -0.834000 15.9994 0 + 35698 TIP3 3811 TIP3 H1 HT 0.417000 1.00800 0 + 35699 TIP3 3811 TIP3 H2 HT 0.417000 1.00800 0 + 35700 TIP3 3812 TIP3 OH2 OT -0.834000 15.9994 0 + 35701 TIP3 3812 TIP3 H1 HT 0.417000 1.00800 0 + 35702 TIP3 3812 TIP3 H2 HT 0.417000 1.00800 0 + 35703 TIP3 3813 TIP3 OH2 OT -0.834000 15.9994 0 + 35704 TIP3 3813 TIP3 H1 HT 0.417000 1.00800 0 + 35705 TIP3 3813 TIP3 H2 HT 0.417000 1.00800 0 + 35706 TIP3 3814 TIP3 OH2 OT -0.834000 15.9994 0 + 35707 TIP3 3814 TIP3 H1 HT 0.417000 1.00800 0 + 35708 TIP3 3814 TIP3 H2 HT 0.417000 1.00800 0 + 35709 TIP3 3815 TIP3 OH2 OT -0.834000 15.9994 0 + 35710 TIP3 3815 TIP3 H1 HT 0.417000 1.00800 0 + 35711 TIP3 3815 TIP3 H2 HT 0.417000 1.00800 0 + 35712 TIP3 3816 TIP3 OH2 OT -0.834000 15.9994 0 + 35713 TIP3 3816 TIP3 H1 HT 0.417000 1.00800 0 + 35714 TIP3 3816 TIP3 H2 HT 0.417000 1.00800 0 + 35715 TIP3 3817 TIP3 OH2 OT -0.834000 15.9994 0 + 35716 TIP3 3817 TIP3 H1 HT 0.417000 1.00800 0 + 35717 TIP3 3817 TIP3 H2 HT 0.417000 1.00800 0 + 35718 TIP3 3818 TIP3 OH2 OT -0.834000 15.9994 0 + 35719 TIP3 3818 TIP3 H1 HT 0.417000 1.00800 0 + 35720 TIP3 3818 TIP3 H2 HT 0.417000 1.00800 0 + 35721 TIP3 3819 TIP3 OH2 OT -0.834000 15.9994 0 + 35722 TIP3 3819 TIP3 H1 HT 0.417000 1.00800 0 + 35723 TIP3 3819 TIP3 H2 HT 0.417000 1.00800 0 + 35724 TIP3 3820 TIP3 OH2 OT -0.834000 15.9994 0 + 35725 TIP3 3820 TIP3 H1 HT 0.417000 1.00800 0 + 35726 TIP3 3820 TIP3 H2 HT 0.417000 1.00800 0 + 35727 TIP3 3821 TIP3 OH2 OT -0.834000 15.9994 0 + 35728 TIP3 3821 TIP3 H1 HT 0.417000 1.00800 0 + 35729 TIP3 3821 TIP3 H2 HT 0.417000 1.00800 0 + 35730 TIP3 3822 TIP3 OH2 OT -0.834000 15.9994 0 + 35731 TIP3 3822 TIP3 H1 HT 0.417000 1.00800 0 + 35732 TIP3 3822 TIP3 H2 HT 0.417000 1.00800 0 + 35733 TIP3 3823 TIP3 OH2 OT -0.834000 15.9994 0 + 35734 TIP3 3823 TIP3 H1 HT 0.417000 1.00800 0 + 35735 TIP3 3823 TIP3 H2 HT 0.417000 1.00800 0 + 35736 TIP3 3824 TIP3 OH2 OT -0.834000 15.9994 0 + 35737 TIP3 3824 TIP3 H1 HT 0.417000 1.00800 0 + 35738 TIP3 3824 TIP3 H2 HT 0.417000 1.00800 0 + 35739 TIP3 3825 TIP3 OH2 OT -0.834000 15.9994 0 + 35740 TIP3 3825 TIP3 H1 HT 0.417000 1.00800 0 + 35741 TIP3 3825 TIP3 H2 HT 0.417000 1.00800 0 + 35742 TIP3 3826 TIP3 OH2 OT -0.834000 15.9994 0 + 35743 TIP3 3826 TIP3 H1 HT 0.417000 1.00800 0 + 35744 TIP3 3826 TIP3 H2 HT 0.417000 1.00800 0 + 35745 TIP3 3827 TIP3 OH2 OT -0.834000 15.9994 0 + 35746 TIP3 3827 TIP3 H1 HT 0.417000 1.00800 0 + 35747 TIP3 3827 TIP3 H2 HT 0.417000 1.00800 0 + 35748 TIP3 3828 TIP3 OH2 OT -0.834000 15.9994 0 + 35749 TIP3 3828 TIP3 H1 HT 0.417000 1.00800 0 + 35750 TIP3 3828 TIP3 H2 HT 0.417000 1.00800 0 + 35751 TIP3 3829 TIP3 OH2 OT -0.834000 15.9994 0 + 35752 TIP3 3829 TIP3 H1 HT 0.417000 1.00800 0 + 35753 TIP3 3829 TIP3 H2 HT 0.417000 1.00800 0 + 35754 TIP3 3830 TIP3 OH2 OT -0.834000 15.9994 0 + 35755 TIP3 3830 TIP3 H1 HT 0.417000 1.00800 0 + 35756 TIP3 3830 TIP3 H2 HT 0.417000 1.00800 0 + 35757 TIP3 3831 TIP3 OH2 OT -0.834000 15.9994 0 + 35758 TIP3 3831 TIP3 H1 HT 0.417000 1.00800 0 + 35759 TIP3 3831 TIP3 H2 HT 0.417000 1.00800 0 + 35760 TIP3 3832 TIP3 OH2 OT -0.834000 15.9994 0 + 35761 TIP3 3832 TIP3 H1 HT 0.417000 1.00800 0 + 35762 TIP3 3832 TIP3 H2 HT 0.417000 1.00800 0 + 35763 TIP3 3833 TIP3 OH2 OT -0.834000 15.9994 0 + 35764 TIP3 3833 TIP3 H1 HT 0.417000 1.00800 0 + 35765 TIP3 3833 TIP3 H2 HT 0.417000 1.00800 0 + 35766 TIP3 3834 TIP3 OH2 OT -0.834000 15.9994 0 + 35767 TIP3 3834 TIP3 H1 HT 0.417000 1.00800 0 + 35768 TIP3 3834 TIP3 H2 HT 0.417000 1.00800 0 + 35769 TIP3 3835 TIP3 OH2 OT -0.834000 15.9994 0 + 35770 TIP3 3835 TIP3 H1 HT 0.417000 1.00800 0 + 35771 TIP3 3835 TIP3 H2 HT 0.417000 1.00800 0 + 35772 TIP3 3836 TIP3 OH2 OT -0.834000 15.9994 0 + 35773 TIP3 3836 TIP3 H1 HT 0.417000 1.00800 0 + 35774 TIP3 3836 TIP3 H2 HT 0.417000 1.00800 0 + 35775 TIP3 3837 TIP3 OH2 OT -0.834000 15.9994 0 + 35776 TIP3 3837 TIP3 H1 HT 0.417000 1.00800 0 + 35777 TIP3 3837 TIP3 H2 HT 0.417000 1.00800 0 + 35778 TIP3 3838 TIP3 OH2 OT -0.834000 15.9994 0 + 35779 TIP3 3838 TIP3 H1 HT 0.417000 1.00800 0 + 35780 TIP3 3838 TIP3 H2 HT 0.417000 1.00800 0 + 35781 TIP3 3839 TIP3 OH2 OT -0.834000 15.9994 0 + 35782 TIP3 3839 TIP3 H1 HT 0.417000 1.00800 0 + 35783 TIP3 3839 TIP3 H2 HT 0.417000 1.00800 0 + 35784 TIP3 3840 TIP3 OH2 OT -0.834000 15.9994 0 + 35785 TIP3 3840 TIP3 H1 HT 0.417000 1.00800 0 + 35786 TIP3 3840 TIP3 H2 HT 0.417000 1.00800 0 + 35787 TIP3 3841 TIP3 OH2 OT -0.834000 15.9994 0 + 35788 TIP3 3841 TIP3 H1 HT 0.417000 1.00800 0 + 35789 TIP3 3841 TIP3 H2 HT 0.417000 1.00800 0 + 35790 TIP3 3842 TIP3 OH2 OT -0.834000 15.9994 0 + 35791 TIP3 3842 TIP3 H1 HT 0.417000 1.00800 0 + 35792 TIP3 3842 TIP3 H2 HT 0.417000 1.00800 0 + 35793 TIP3 3843 TIP3 OH2 OT -0.834000 15.9994 0 + 35794 TIP3 3843 TIP3 H1 HT 0.417000 1.00800 0 + 35795 TIP3 3843 TIP3 H2 HT 0.417000 1.00800 0 + 35796 TIP3 3844 TIP3 OH2 OT -0.834000 15.9994 0 + 35797 TIP3 3844 TIP3 H1 HT 0.417000 1.00800 0 + 35798 TIP3 3844 TIP3 H2 HT 0.417000 1.00800 0 + 35799 TIP3 3845 TIP3 OH2 OT -0.834000 15.9994 0 + 35800 TIP3 3845 TIP3 H1 HT 0.417000 1.00800 0 + 35801 TIP3 3845 TIP3 H2 HT 0.417000 1.00800 0 + 35802 TIP3 3846 TIP3 OH2 OT -0.834000 15.9994 0 + 35803 TIP3 3846 TIP3 H1 HT 0.417000 1.00800 0 + 35804 TIP3 3846 TIP3 H2 HT 0.417000 1.00800 0 + 35805 TIP3 3847 TIP3 OH2 OT -0.834000 15.9994 0 + 35806 TIP3 3847 TIP3 H1 HT 0.417000 1.00800 0 + 35807 TIP3 3847 TIP3 H2 HT 0.417000 1.00800 0 + 35808 TIP3 3848 TIP3 OH2 OT -0.834000 15.9994 0 + 35809 TIP3 3848 TIP3 H1 HT 0.417000 1.00800 0 + 35810 TIP3 3848 TIP3 H2 HT 0.417000 1.00800 0 + 35811 TIP3 3849 TIP3 OH2 OT -0.834000 15.9994 0 + 35812 TIP3 3849 TIP3 H1 HT 0.417000 1.00800 0 + 35813 TIP3 3849 TIP3 H2 HT 0.417000 1.00800 0 + 35814 TIP3 3850 TIP3 OH2 OT -0.834000 15.9994 0 + 35815 TIP3 3850 TIP3 H1 HT 0.417000 1.00800 0 + 35816 TIP3 3850 TIP3 H2 HT 0.417000 1.00800 0 + 35817 TIP3 3851 TIP3 OH2 OT -0.834000 15.9994 0 + 35818 TIP3 3851 TIP3 H1 HT 0.417000 1.00800 0 + 35819 TIP3 3851 TIP3 H2 HT 0.417000 1.00800 0 + 35820 TIP3 3852 TIP3 OH2 OT -0.834000 15.9994 0 + 35821 TIP3 3852 TIP3 H1 HT 0.417000 1.00800 0 + 35822 TIP3 3852 TIP3 H2 HT 0.417000 1.00800 0 + 35823 TIP3 3853 TIP3 OH2 OT -0.834000 15.9994 0 + 35824 TIP3 3853 TIP3 H1 HT 0.417000 1.00800 0 + 35825 TIP3 3853 TIP3 H2 HT 0.417000 1.00800 0 + 35826 TIP3 3854 TIP3 OH2 OT -0.834000 15.9994 0 + 35827 TIP3 3854 TIP3 H1 HT 0.417000 1.00800 0 + 35828 TIP3 3854 TIP3 H2 HT 0.417000 1.00800 0 + 35829 TIP3 3855 TIP3 OH2 OT -0.834000 15.9994 0 + 35830 TIP3 3855 TIP3 H1 HT 0.417000 1.00800 0 + 35831 TIP3 3855 TIP3 H2 HT 0.417000 1.00800 0 + 35832 TIP3 3856 TIP3 OH2 OT -0.834000 15.9994 0 + 35833 TIP3 3856 TIP3 H1 HT 0.417000 1.00800 0 + 35834 TIP3 3856 TIP3 H2 HT 0.417000 1.00800 0 + 35835 TIP3 3857 TIP3 OH2 OT -0.834000 15.9994 0 + 35836 TIP3 3857 TIP3 H1 HT 0.417000 1.00800 0 + 35837 TIP3 3857 TIP3 H2 HT 0.417000 1.00800 0 + 35838 TIP3 3858 TIP3 OH2 OT -0.834000 15.9994 0 + 35839 TIP3 3858 TIP3 H1 HT 0.417000 1.00800 0 + 35840 TIP3 3858 TIP3 H2 HT 0.417000 1.00800 0 + 35841 TIP3 3859 TIP3 OH2 OT -0.834000 15.9994 0 + 35842 TIP3 3859 TIP3 H1 HT 0.417000 1.00800 0 + 35843 TIP3 3859 TIP3 H2 HT 0.417000 1.00800 0 + 35844 TIP3 3860 TIP3 OH2 OT -0.834000 15.9994 0 + 35845 TIP3 3860 TIP3 H1 HT 0.417000 1.00800 0 + 35846 TIP3 3860 TIP3 H2 HT 0.417000 1.00800 0 + 35847 TIP3 3861 TIP3 OH2 OT -0.834000 15.9994 0 + 35848 TIP3 3861 TIP3 H1 HT 0.417000 1.00800 0 + 35849 TIP3 3861 TIP3 H2 HT 0.417000 1.00800 0 + 35850 TIP3 3862 TIP3 OH2 OT -0.834000 15.9994 0 + 35851 TIP3 3862 TIP3 H1 HT 0.417000 1.00800 0 + 35852 TIP3 3862 TIP3 H2 HT 0.417000 1.00800 0 + 35853 TIP3 3863 TIP3 OH2 OT -0.834000 15.9994 0 + 35854 TIP3 3863 TIP3 H1 HT 0.417000 1.00800 0 + 35855 TIP3 3863 TIP3 H2 HT 0.417000 1.00800 0 + 35856 TIP3 3864 TIP3 OH2 OT -0.834000 15.9994 0 + 35857 TIP3 3864 TIP3 H1 HT 0.417000 1.00800 0 + 35858 TIP3 3864 TIP3 H2 HT 0.417000 1.00800 0 + 35859 TIP3 3865 TIP3 OH2 OT -0.834000 15.9994 0 + 35860 TIP3 3865 TIP3 H1 HT 0.417000 1.00800 0 + 35861 TIP3 3865 TIP3 H2 HT 0.417000 1.00800 0 + 35862 TIP3 3866 TIP3 OH2 OT -0.834000 15.9994 0 + 35863 TIP3 3866 TIP3 H1 HT 0.417000 1.00800 0 + 35864 TIP3 3866 TIP3 H2 HT 0.417000 1.00800 0 + 35865 TIP3 3867 TIP3 OH2 OT -0.834000 15.9994 0 + 35866 TIP3 3867 TIP3 H1 HT 0.417000 1.00800 0 + 35867 TIP3 3867 TIP3 H2 HT 0.417000 1.00800 0 + 35868 TIP3 3868 TIP3 OH2 OT -0.834000 15.9994 0 + 35869 TIP3 3868 TIP3 H1 HT 0.417000 1.00800 0 + 35870 TIP3 3868 TIP3 H2 HT 0.417000 1.00800 0 + 35871 TIP3 3869 TIP3 OH2 OT -0.834000 15.9994 0 + 35872 TIP3 3869 TIP3 H1 HT 0.417000 1.00800 0 + 35873 TIP3 3869 TIP3 H2 HT 0.417000 1.00800 0 + 35874 TIP3 3870 TIP3 OH2 OT -0.834000 15.9994 0 + 35875 TIP3 3870 TIP3 H1 HT 0.417000 1.00800 0 + 35876 TIP3 3870 TIP3 H2 HT 0.417000 1.00800 0 + 35877 TIP3 3871 TIP3 OH2 OT -0.834000 15.9994 0 + 35878 TIP3 3871 TIP3 H1 HT 0.417000 1.00800 0 + 35879 TIP3 3871 TIP3 H2 HT 0.417000 1.00800 0 + 35880 TIP3 3872 TIP3 OH2 OT -0.834000 15.9994 0 + 35881 TIP3 3872 TIP3 H1 HT 0.417000 1.00800 0 + 35882 TIP3 3872 TIP3 H2 HT 0.417000 1.00800 0 + 35883 TIP3 3873 TIP3 OH2 OT -0.834000 15.9994 0 + 35884 TIP3 3873 TIP3 H1 HT 0.417000 1.00800 0 + 35885 TIP3 3873 TIP3 H2 HT 0.417000 1.00800 0 + 35886 TIP3 3874 TIP3 OH2 OT -0.834000 15.9994 0 + 35887 TIP3 3874 TIP3 H1 HT 0.417000 1.00800 0 + 35888 TIP3 3874 TIP3 H2 HT 0.417000 1.00800 0 + 35889 TIP3 3875 TIP3 OH2 OT -0.834000 15.9994 0 + 35890 TIP3 3875 TIP3 H1 HT 0.417000 1.00800 0 + 35891 TIP3 3875 TIP3 H2 HT 0.417000 1.00800 0 + 35892 TIP3 3876 TIP3 OH2 OT -0.834000 15.9994 0 + 35893 TIP3 3876 TIP3 H1 HT 0.417000 1.00800 0 + 35894 TIP3 3876 TIP3 H2 HT 0.417000 1.00800 0 + 35895 TIP3 3877 TIP3 OH2 OT -0.834000 15.9994 0 + 35896 TIP3 3877 TIP3 H1 HT 0.417000 1.00800 0 + 35897 TIP3 3877 TIP3 H2 HT 0.417000 1.00800 0 + 35898 TIP3 3878 TIP3 OH2 OT -0.834000 15.9994 0 + 35899 TIP3 3878 TIP3 H1 HT 0.417000 1.00800 0 + 35900 TIP3 3878 TIP3 H2 HT 0.417000 1.00800 0 + 35901 TIP3 3879 TIP3 OH2 OT -0.834000 15.9994 0 + 35902 TIP3 3879 TIP3 H1 HT 0.417000 1.00800 0 + 35903 TIP3 3879 TIP3 H2 HT 0.417000 1.00800 0 + 35904 TIP3 3880 TIP3 OH2 OT -0.834000 15.9994 0 + 35905 TIP3 3880 TIP3 H1 HT 0.417000 1.00800 0 + 35906 TIP3 3880 TIP3 H2 HT 0.417000 1.00800 0 + 35907 TIP3 3881 TIP3 OH2 OT -0.834000 15.9994 0 + 35908 TIP3 3881 TIP3 H1 HT 0.417000 1.00800 0 + 35909 TIP3 3881 TIP3 H2 HT 0.417000 1.00800 0 + 35910 TIP3 3882 TIP3 OH2 OT -0.834000 15.9994 0 + 35911 TIP3 3882 TIP3 H1 HT 0.417000 1.00800 0 + 35912 TIP3 3882 TIP3 H2 HT 0.417000 1.00800 0 + 35913 TIP3 3883 TIP3 OH2 OT -0.834000 15.9994 0 + 35914 TIP3 3883 TIP3 H1 HT 0.417000 1.00800 0 + 35915 TIP3 3883 TIP3 H2 HT 0.417000 1.00800 0 + 35916 TIP3 3884 TIP3 OH2 OT -0.834000 15.9994 0 + 35917 TIP3 3884 TIP3 H1 HT 0.417000 1.00800 0 + 35918 TIP3 3884 TIP3 H2 HT 0.417000 1.00800 0 + 35919 TIP3 3885 TIP3 OH2 OT -0.834000 15.9994 0 + 35920 TIP3 3885 TIP3 H1 HT 0.417000 1.00800 0 + 35921 TIP3 3885 TIP3 H2 HT 0.417000 1.00800 0 + 35922 TIP3 3886 TIP3 OH2 OT -0.834000 15.9994 0 + 35923 TIP3 3886 TIP3 H1 HT 0.417000 1.00800 0 + 35924 TIP3 3886 TIP3 H2 HT 0.417000 1.00800 0 + 35925 TIP3 3887 TIP3 OH2 OT -0.834000 15.9994 0 + 35926 TIP3 3887 TIP3 H1 HT 0.417000 1.00800 0 + 35927 TIP3 3887 TIP3 H2 HT 0.417000 1.00800 0 + 35928 TIP3 3888 TIP3 OH2 OT -0.834000 15.9994 0 + 35929 TIP3 3888 TIP3 H1 HT 0.417000 1.00800 0 + 35930 TIP3 3888 TIP3 H2 HT 0.417000 1.00800 0 + 35931 TIP3 3889 TIP3 OH2 OT -0.834000 15.9994 0 + 35932 TIP3 3889 TIP3 H1 HT 0.417000 1.00800 0 + 35933 TIP3 3889 TIP3 H2 HT 0.417000 1.00800 0 + 35934 TIP3 3890 TIP3 OH2 OT -0.834000 15.9994 0 + 35935 TIP3 3890 TIP3 H1 HT 0.417000 1.00800 0 + 35936 TIP3 3890 TIP3 H2 HT 0.417000 1.00800 0 + 35937 TIP3 3891 TIP3 OH2 OT -0.834000 15.9994 0 + 35938 TIP3 3891 TIP3 H1 HT 0.417000 1.00800 0 + 35939 TIP3 3891 TIP3 H2 HT 0.417000 1.00800 0 + 35940 TIP3 3892 TIP3 OH2 OT -0.834000 15.9994 0 + 35941 TIP3 3892 TIP3 H1 HT 0.417000 1.00800 0 + 35942 TIP3 3892 TIP3 H2 HT 0.417000 1.00800 0 + 35943 TIP3 3893 TIP3 OH2 OT -0.834000 15.9994 0 + 35944 TIP3 3893 TIP3 H1 HT 0.417000 1.00800 0 + 35945 TIP3 3893 TIP3 H2 HT 0.417000 1.00800 0 + 35946 TIP3 3894 TIP3 OH2 OT -0.834000 15.9994 0 + 35947 TIP3 3894 TIP3 H1 HT 0.417000 1.00800 0 + 35948 TIP3 3894 TIP3 H2 HT 0.417000 1.00800 0 + 35949 TIP3 3895 TIP3 OH2 OT -0.834000 15.9994 0 + 35950 TIP3 3895 TIP3 H1 HT 0.417000 1.00800 0 + 35951 TIP3 3895 TIP3 H2 HT 0.417000 1.00800 0 + 35952 TIP3 3896 TIP3 OH2 OT -0.834000 15.9994 0 + 35953 TIP3 3896 TIP3 H1 HT 0.417000 1.00800 0 + 35954 TIP3 3896 TIP3 H2 HT 0.417000 1.00800 0 + 35955 TIP3 3897 TIP3 OH2 OT -0.834000 15.9994 0 + 35956 TIP3 3897 TIP3 H1 HT 0.417000 1.00800 0 + 35957 TIP3 3897 TIP3 H2 HT 0.417000 1.00800 0 + 35958 TIP3 3898 TIP3 OH2 OT -0.834000 15.9994 0 + 35959 TIP3 3898 TIP3 H1 HT 0.417000 1.00800 0 + 35960 TIP3 3898 TIP3 H2 HT 0.417000 1.00800 0 + 35961 TIP3 3899 TIP3 OH2 OT -0.834000 15.9994 0 + 35962 TIP3 3899 TIP3 H1 HT 0.417000 1.00800 0 + 35963 TIP3 3899 TIP3 H2 HT 0.417000 1.00800 0 + 35964 TIP3 3900 TIP3 OH2 OT -0.834000 15.9994 0 + 35965 TIP3 3900 TIP3 H1 HT 0.417000 1.00800 0 + 35966 TIP3 3900 TIP3 H2 HT 0.417000 1.00800 0 + 35967 TIP3 3901 TIP3 OH2 OT -0.834000 15.9994 0 + 35968 TIP3 3901 TIP3 H1 HT 0.417000 1.00800 0 + 35969 TIP3 3901 TIP3 H2 HT 0.417000 1.00800 0 + 35970 TIP3 3902 TIP3 OH2 OT -0.834000 15.9994 0 + 35971 TIP3 3902 TIP3 H1 HT 0.417000 1.00800 0 + 35972 TIP3 3902 TIP3 H2 HT 0.417000 1.00800 0 + 35973 TIP3 3903 TIP3 OH2 OT -0.834000 15.9994 0 + 35974 TIP3 3903 TIP3 H1 HT 0.417000 1.00800 0 + 35975 TIP3 3903 TIP3 H2 HT 0.417000 1.00800 0 + 35976 TIP3 3904 TIP3 OH2 OT -0.834000 15.9994 0 + 35977 TIP3 3904 TIP3 H1 HT 0.417000 1.00800 0 + 35978 TIP3 3904 TIP3 H2 HT 0.417000 1.00800 0 + 35979 TIP3 3905 TIP3 OH2 OT -0.834000 15.9994 0 + 35980 TIP3 3905 TIP3 H1 HT 0.417000 1.00800 0 + 35981 TIP3 3905 TIP3 H2 HT 0.417000 1.00800 0 + 35982 TIP3 3906 TIP3 OH2 OT -0.834000 15.9994 0 + 35983 TIP3 3906 TIP3 H1 HT 0.417000 1.00800 0 + 35984 TIP3 3906 TIP3 H2 HT 0.417000 1.00800 0 + 35985 TIP3 3907 TIP3 OH2 OT -0.834000 15.9994 0 + 35986 TIP3 3907 TIP3 H1 HT 0.417000 1.00800 0 + 35987 TIP3 3907 TIP3 H2 HT 0.417000 1.00800 0 + 35988 TIP3 3908 TIP3 OH2 OT -0.834000 15.9994 0 + 35989 TIP3 3908 TIP3 H1 HT 0.417000 1.00800 0 + 35990 TIP3 3908 TIP3 H2 HT 0.417000 1.00800 0 + 35991 TIP3 3909 TIP3 OH2 OT -0.834000 15.9994 0 + 35992 TIP3 3909 TIP3 H1 HT 0.417000 1.00800 0 + 35993 TIP3 3909 TIP3 H2 HT 0.417000 1.00800 0 + 35994 TIP3 3910 TIP3 OH2 OT -0.834000 15.9994 0 + 35995 TIP3 3910 TIP3 H1 HT 0.417000 1.00800 0 + 35996 TIP3 3910 TIP3 H2 HT 0.417000 1.00800 0 + 35997 TIP3 3911 TIP3 OH2 OT -0.834000 15.9994 0 + 35998 TIP3 3911 TIP3 H1 HT 0.417000 1.00800 0 + 35999 TIP3 3911 TIP3 H2 HT 0.417000 1.00800 0 + 36000 TIP3 3912 TIP3 OH2 OT -0.834000 15.9994 0 + 36001 TIP3 3912 TIP3 H1 HT 0.417000 1.00800 0 + 36002 TIP3 3912 TIP3 H2 HT 0.417000 1.00800 0 + 36003 TIP3 3913 TIP3 OH2 OT -0.834000 15.9994 0 + 36004 TIP3 3913 TIP3 H1 HT 0.417000 1.00800 0 + 36005 TIP3 3913 TIP3 H2 HT 0.417000 1.00800 0 + 36006 TIP3 3914 TIP3 OH2 OT -0.834000 15.9994 0 + 36007 TIP3 3914 TIP3 H1 HT 0.417000 1.00800 0 + 36008 TIP3 3914 TIP3 H2 HT 0.417000 1.00800 0 + 36009 TIP3 3915 TIP3 OH2 OT -0.834000 15.9994 0 + 36010 TIP3 3915 TIP3 H1 HT 0.417000 1.00800 0 + 36011 TIP3 3915 TIP3 H2 HT 0.417000 1.00800 0 + 36012 TIP3 3916 TIP3 OH2 OT -0.834000 15.9994 0 + 36013 TIP3 3916 TIP3 H1 HT 0.417000 1.00800 0 + 36014 TIP3 3916 TIP3 H2 HT 0.417000 1.00800 0 + 36015 TIP3 3917 TIP3 OH2 OT -0.834000 15.9994 0 + 36016 TIP3 3917 TIP3 H1 HT 0.417000 1.00800 0 + 36017 TIP3 3917 TIP3 H2 HT 0.417000 1.00800 0 + 36018 TIP3 3918 TIP3 OH2 OT -0.834000 15.9994 0 + 36019 TIP3 3918 TIP3 H1 HT 0.417000 1.00800 0 + 36020 TIP3 3918 TIP3 H2 HT 0.417000 1.00800 0 + 36021 TIP3 3919 TIP3 OH2 OT -0.834000 15.9994 0 + 36022 TIP3 3919 TIP3 H1 HT 0.417000 1.00800 0 + 36023 TIP3 3919 TIP3 H2 HT 0.417000 1.00800 0 + 36024 TIP3 3920 TIP3 OH2 OT -0.834000 15.9994 0 + 36025 TIP3 3920 TIP3 H1 HT 0.417000 1.00800 0 + 36026 TIP3 3920 TIP3 H2 HT 0.417000 1.00800 0 + 36027 TIP3 3921 TIP3 OH2 OT -0.834000 15.9994 0 + 36028 TIP3 3921 TIP3 H1 HT 0.417000 1.00800 0 + 36029 TIP3 3921 TIP3 H2 HT 0.417000 1.00800 0 + 36030 TIP3 3922 TIP3 OH2 OT -0.834000 15.9994 0 + 36031 TIP3 3922 TIP3 H1 HT 0.417000 1.00800 0 + 36032 TIP3 3922 TIP3 H2 HT 0.417000 1.00800 0 + 36033 TIP3 3923 TIP3 OH2 OT -0.834000 15.9994 0 + 36034 TIP3 3923 TIP3 H1 HT 0.417000 1.00800 0 + 36035 TIP3 3923 TIP3 H2 HT 0.417000 1.00800 0 + 36036 TIP3 3924 TIP3 OH2 OT -0.834000 15.9994 0 + 36037 TIP3 3924 TIP3 H1 HT 0.417000 1.00800 0 + 36038 TIP3 3924 TIP3 H2 HT 0.417000 1.00800 0 + 36039 TIP3 3925 TIP3 OH2 OT -0.834000 15.9994 0 + 36040 TIP3 3925 TIP3 H1 HT 0.417000 1.00800 0 + 36041 TIP3 3925 TIP3 H2 HT 0.417000 1.00800 0 + 36042 TIP3 3926 TIP3 OH2 OT -0.834000 15.9994 0 + 36043 TIP3 3926 TIP3 H1 HT 0.417000 1.00800 0 + 36044 TIP3 3926 TIP3 H2 HT 0.417000 1.00800 0 + 36045 TIP3 3927 TIP3 OH2 OT -0.834000 15.9994 0 + 36046 TIP3 3927 TIP3 H1 HT 0.417000 1.00800 0 + 36047 TIP3 3927 TIP3 H2 HT 0.417000 1.00800 0 + 36048 TIP3 3928 TIP3 OH2 OT -0.834000 15.9994 0 + 36049 TIP3 3928 TIP3 H1 HT 0.417000 1.00800 0 + 36050 TIP3 3928 TIP3 H2 HT 0.417000 1.00800 0 + 36051 TIP3 3929 TIP3 OH2 OT -0.834000 15.9994 0 + 36052 TIP3 3929 TIP3 H1 HT 0.417000 1.00800 0 + 36053 TIP3 3929 TIP3 H2 HT 0.417000 1.00800 0 + 36054 TIP3 3930 TIP3 OH2 OT -0.834000 15.9994 0 + 36055 TIP3 3930 TIP3 H1 HT 0.417000 1.00800 0 + 36056 TIP3 3930 TIP3 H2 HT 0.417000 1.00800 0 + 36057 TIP3 3931 TIP3 OH2 OT -0.834000 15.9994 0 + 36058 TIP3 3931 TIP3 H1 HT 0.417000 1.00800 0 + 36059 TIP3 3931 TIP3 H2 HT 0.417000 1.00800 0 + 36060 TIP3 3932 TIP3 OH2 OT -0.834000 15.9994 0 + 36061 TIP3 3932 TIP3 H1 HT 0.417000 1.00800 0 + 36062 TIP3 3932 TIP3 H2 HT 0.417000 1.00800 0 + 36063 TIP3 3933 TIP3 OH2 OT -0.834000 15.9994 0 + 36064 TIP3 3933 TIP3 H1 HT 0.417000 1.00800 0 + 36065 TIP3 3933 TIP3 H2 HT 0.417000 1.00800 0 + 36066 TIP3 3934 TIP3 OH2 OT -0.834000 15.9994 0 + 36067 TIP3 3934 TIP3 H1 HT 0.417000 1.00800 0 + 36068 TIP3 3934 TIP3 H2 HT 0.417000 1.00800 0 + 36069 TIP3 3935 TIP3 OH2 OT -0.834000 15.9994 0 + 36070 TIP3 3935 TIP3 H1 HT 0.417000 1.00800 0 + 36071 TIP3 3935 TIP3 H2 HT 0.417000 1.00800 0 + 36072 TIP3 3936 TIP3 OH2 OT -0.834000 15.9994 0 + 36073 TIP3 3936 TIP3 H1 HT 0.417000 1.00800 0 + 36074 TIP3 3936 TIP3 H2 HT 0.417000 1.00800 0 + 36075 TIP3 3937 TIP3 OH2 OT -0.834000 15.9994 0 + 36076 TIP3 3937 TIP3 H1 HT 0.417000 1.00800 0 + 36077 TIP3 3937 TIP3 H2 HT 0.417000 1.00800 0 + 36078 TIP3 3938 TIP3 OH2 OT -0.834000 15.9994 0 + 36079 TIP3 3938 TIP3 H1 HT 0.417000 1.00800 0 + 36080 TIP3 3938 TIP3 H2 HT 0.417000 1.00800 0 + 36081 TIP3 3939 TIP3 OH2 OT -0.834000 15.9994 0 + 36082 TIP3 3939 TIP3 H1 HT 0.417000 1.00800 0 + 36083 TIP3 3939 TIP3 H2 HT 0.417000 1.00800 0 + 36084 TIP3 3940 TIP3 OH2 OT -0.834000 15.9994 0 + 36085 TIP3 3940 TIP3 H1 HT 0.417000 1.00800 0 + 36086 TIP3 3940 TIP3 H2 HT 0.417000 1.00800 0 + 36087 TIP3 3941 TIP3 OH2 OT -0.834000 15.9994 0 + 36088 TIP3 3941 TIP3 H1 HT 0.417000 1.00800 0 + 36089 TIP3 3941 TIP3 H2 HT 0.417000 1.00800 0 + 36090 TIP3 3942 TIP3 OH2 OT -0.834000 15.9994 0 + 36091 TIP3 3942 TIP3 H1 HT 0.417000 1.00800 0 + 36092 TIP3 3942 TIP3 H2 HT 0.417000 1.00800 0 + 36093 TIP3 3943 TIP3 OH2 OT -0.834000 15.9994 0 + 36094 TIP3 3943 TIP3 H1 HT 0.417000 1.00800 0 + 36095 TIP3 3943 TIP3 H2 HT 0.417000 1.00800 0 + 36096 TIP3 3944 TIP3 OH2 OT -0.834000 15.9994 0 + 36097 TIP3 3944 TIP3 H1 HT 0.417000 1.00800 0 + 36098 TIP3 3944 TIP3 H2 HT 0.417000 1.00800 0 + 36099 TIP3 3945 TIP3 OH2 OT -0.834000 15.9994 0 + 36100 TIP3 3945 TIP3 H1 HT 0.417000 1.00800 0 + 36101 TIP3 3945 TIP3 H2 HT 0.417000 1.00800 0 + 36102 TIP3 3946 TIP3 OH2 OT -0.834000 15.9994 0 + 36103 TIP3 3946 TIP3 H1 HT 0.417000 1.00800 0 + 36104 TIP3 3946 TIP3 H2 HT 0.417000 1.00800 0 + 36105 TIP3 3947 TIP3 OH2 OT -0.834000 15.9994 0 + 36106 TIP3 3947 TIP3 H1 HT 0.417000 1.00800 0 + 36107 TIP3 3947 TIP3 H2 HT 0.417000 1.00800 0 + 36108 TIP3 3948 TIP3 OH2 OT -0.834000 15.9994 0 + 36109 TIP3 3948 TIP3 H1 HT 0.417000 1.00800 0 + 36110 TIP3 3948 TIP3 H2 HT 0.417000 1.00800 0 + 36111 TIP3 3949 TIP3 OH2 OT -0.834000 15.9994 0 + 36112 TIP3 3949 TIP3 H1 HT 0.417000 1.00800 0 + 36113 TIP3 3949 TIP3 H2 HT 0.417000 1.00800 0 + 36114 TIP3 3950 TIP3 OH2 OT -0.834000 15.9994 0 + 36115 TIP3 3950 TIP3 H1 HT 0.417000 1.00800 0 + 36116 TIP3 3950 TIP3 H2 HT 0.417000 1.00800 0 + 36117 TIP3 3951 TIP3 OH2 OT -0.834000 15.9994 0 + 36118 TIP3 3951 TIP3 H1 HT 0.417000 1.00800 0 + 36119 TIP3 3951 TIP3 H2 HT 0.417000 1.00800 0 + 36120 TIP3 3952 TIP3 OH2 OT -0.834000 15.9994 0 + 36121 TIP3 3952 TIP3 H1 HT 0.417000 1.00800 0 + 36122 TIP3 3952 TIP3 H2 HT 0.417000 1.00800 0 + 36123 TIP3 3953 TIP3 OH2 OT -0.834000 15.9994 0 + 36124 TIP3 3953 TIP3 H1 HT 0.417000 1.00800 0 + 36125 TIP3 3953 TIP3 H2 HT 0.417000 1.00800 0 + 36126 TIP3 3954 TIP3 OH2 OT -0.834000 15.9994 0 + 36127 TIP3 3954 TIP3 H1 HT 0.417000 1.00800 0 + 36128 TIP3 3954 TIP3 H2 HT 0.417000 1.00800 0 + 36129 TIP3 3955 TIP3 OH2 OT -0.834000 15.9994 0 + 36130 TIP3 3955 TIP3 H1 HT 0.417000 1.00800 0 + 36131 TIP3 3955 TIP3 H2 HT 0.417000 1.00800 0 + 36132 TIP3 3956 TIP3 OH2 OT -0.834000 15.9994 0 + 36133 TIP3 3956 TIP3 H1 HT 0.417000 1.00800 0 + 36134 TIP3 3956 TIP3 H2 HT 0.417000 1.00800 0 + 36135 TIP3 3957 TIP3 OH2 OT -0.834000 15.9994 0 + 36136 TIP3 3957 TIP3 H1 HT 0.417000 1.00800 0 + 36137 TIP3 3957 TIP3 H2 HT 0.417000 1.00800 0 + 36138 TIP3 3958 TIP3 OH2 OT -0.834000 15.9994 0 + 36139 TIP3 3958 TIP3 H1 HT 0.417000 1.00800 0 + 36140 TIP3 3958 TIP3 H2 HT 0.417000 1.00800 0 + 36141 TIP3 3959 TIP3 OH2 OT -0.834000 15.9994 0 + 36142 TIP3 3959 TIP3 H1 HT 0.417000 1.00800 0 + 36143 TIP3 3959 TIP3 H2 HT 0.417000 1.00800 0 + 36144 TIP3 3960 TIP3 OH2 OT -0.834000 15.9994 0 + 36145 TIP3 3960 TIP3 H1 HT 0.417000 1.00800 0 + 36146 TIP3 3960 TIP3 H2 HT 0.417000 1.00800 0 + 36147 TIP3 3961 TIP3 OH2 OT -0.834000 15.9994 0 + 36148 TIP3 3961 TIP3 H1 HT 0.417000 1.00800 0 + 36149 TIP3 3961 TIP3 H2 HT 0.417000 1.00800 0 + 36150 TIP3 3962 TIP3 OH2 OT -0.834000 15.9994 0 + 36151 TIP3 3962 TIP3 H1 HT 0.417000 1.00800 0 + 36152 TIP3 3962 TIP3 H2 HT 0.417000 1.00800 0 + 36153 TIP3 3963 TIP3 OH2 OT -0.834000 15.9994 0 + 36154 TIP3 3963 TIP3 H1 HT 0.417000 1.00800 0 + 36155 TIP3 3963 TIP3 H2 HT 0.417000 1.00800 0 + 36156 TIP3 3964 TIP3 OH2 OT -0.834000 15.9994 0 + 36157 TIP3 3964 TIP3 H1 HT 0.417000 1.00800 0 + 36158 TIP3 3964 TIP3 H2 HT 0.417000 1.00800 0 + 36159 TIP3 3965 TIP3 OH2 OT -0.834000 15.9994 0 + 36160 TIP3 3965 TIP3 H1 HT 0.417000 1.00800 0 + 36161 TIP3 3965 TIP3 H2 HT 0.417000 1.00800 0 + 36162 TIP3 3966 TIP3 OH2 OT -0.834000 15.9994 0 + 36163 TIP3 3966 TIP3 H1 HT 0.417000 1.00800 0 + 36164 TIP3 3966 TIP3 H2 HT 0.417000 1.00800 0 + 36165 TIP3 3967 TIP3 OH2 OT -0.834000 15.9994 0 + 36166 TIP3 3967 TIP3 H1 HT 0.417000 1.00800 0 + 36167 TIP3 3967 TIP3 H2 HT 0.417000 1.00800 0 + 36168 TIP3 3968 TIP3 OH2 OT -0.834000 15.9994 0 + 36169 TIP3 3968 TIP3 H1 HT 0.417000 1.00800 0 + 36170 TIP3 3968 TIP3 H2 HT 0.417000 1.00800 0 + 36171 TIP3 3969 TIP3 OH2 OT -0.834000 15.9994 0 + 36172 TIP3 3969 TIP3 H1 HT 0.417000 1.00800 0 + 36173 TIP3 3969 TIP3 H2 HT 0.417000 1.00800 0 + 36174 TIP3 3970 TIP3 OH2 OT -0.834000 15.9994 0 + 36175 TIP3 3970 TIP3 H1 HT 0.417000 1.00800 0 + 36176 TIP3 3970 TIP3 H2 HT 0.417000 1.00800 0 + 36177 TIP3 3971 TIP3 OH2 OT -0.834000 15.9994 0 + 36178 TIP3 3971 TIP3 H1 HT 0.417000 1.00800 0 + 36179 TIP3 3971 TIP3 H2 HT 0.417000 1.00800 0 + 36180 TIP3 3972 TIP3 OH2 OT -0.834000 15.9994 0 + 36181 TIP3 3972 TIP3 H1 HT 0.417000 1.00800 0 + 36182 TIP3 3972 TIP3 H2 HT 0.417000 1.00800 0 + 36183 TIP3 3973 TIP3 OH2 OT -0.834000 15.9994 0 + 36184 TIP3 3973 TIP3 H1 HT 0.417000 1.00800 0 + 36185 TIP3 3973 TIP3 H2 HT 0.417000 1.00800 0 + 36186 TIP3 3974 TIP3 OH2 OT -0.834000 15.9994 0 + 36187 TIP3 3974 TIP3 H1 HT 0.417000 1.00800 0 + 36188 TIP3 3974 TIP3 H2 HT 0.417000 1.00800 0 + 36189 TIP3 3975 TIP3 OH2 OT -0.834000 15.9994 0 + 36190 TIP3 3975 TIP3 H1 HT 0.417000 1.00800 0 + 36191 TIP3 3975 TIP3 H2 HT 0.417000 1.00800 0 + 36192 TIP3 3976 TIP3 OH2 OT -0.834000 15.9994 0 + 36193 TIP3 3976 TIP3 H1 HT 0.417000 1.00800 0 + 36194 TIP3 3976 TIP3 H2 HT 0.417000 1.00800 0 + 36195 TIP3 3977 TIP3 OH2 OT -0.834000 15.9994 0 + 36196 TIP3 3977 TIP3 H1 HT 0.417000 1.00800 0 + 36197 TIP3 3977 TIP3 H2 HT 0.417000 1.00800 0 + 36198 TIP3 3978 TIP3 OH2 OT -0.834000 15.9994 0 + 36199 TIP3 3978 TIP3 H1 HT 0.417000 1.00800 0 + 36200 TIP3 3978 TIP3 H2 HT 0.417000 1.00800 0 + 36201 TIP3 3979 TIP3 OH2 OT -0.834000 15.9994 0 + 36202 TIP3 3979 TIP3 H1 HT 0.417000 1.00800 0 + 36203 TIP3 3979 TIP3 H2 HT 0.417000 1.00800 0 + 36204 TIP3 3980 TIP3 OH2 OT -0.834000 15.9994 0 + 36205 TIP3 3980 TIP3 H1 HT 0.417000 1.00800 0 + 36206 TIP3 3980 TIP3 H2 HT 0.417000 1.00800 0 + 36207 TIP3 3981 TIP3 OH2 OT -0.834000 15.9994 0 + 36208 TIP3 3981 TIP3 H1 HT 0.417000 1.00800 0 + 36209 TIP3 3981 TIP3 H2 HT 0.417000 1.00800 0 + 36210 TIP3 3982 TIP3 OH2 OT -0.834000 15.9994 0 + 36211 TIP3 3982 TIP3 H1 HT 0.417000 1.00800 0 + 36212 TIP3 3982 TIP3 H2 HT 0.417000 1.00800 0 + 36213 TIP3 3983 TIP3 OH2 OT -0.834000 15.9994 0 + 36214 TIP3 3983 TIP3 H1 HT 0.417000 1.00800 0 + 36215 TIP3 3983 TIP3 H2 HT 0.417000 1.00800 0 + 36216 TIP3 3984 TIP3 OH2 OT -0.834000 15.9994 0 + 36217 TIP3 3984 TIP3 H1 HT 0.417000 1.00800 0 + 36218 TIP3 3984 TIP3 H2 HT 0.417000 1.00800 0 + 36219 TIP3 3985 TIP3 OH2 OT -0.834000 15.9994 0 + 36220 TIP3 3985 TIP3 H1 HT 0.417000 1.00800 0 + 36221 TIP3 3985 TIP3 H2 HT 0.417000 1.00800 0 + 36222 TIP3 3986 TIP3 OH2 OT -0.834000 15.9994 0 + 36223 TIP3 3986 TIP3 H1 HT 0.417000 1.00800 0 + 36224 TIP3 3986 TIP3 H2 HT 0.417000 1.00800 0 + 36225 TIP3 3987 TIP3 OH2 OT -0.834000 15.9994 0 + 36226 TIP3 3987 TIP3 H1 HT 0.417000 1.00800 0 + 36227 TIP3 3987 TIP3 H2 HT 0.417000 1.00800 0 + 36228 TIP3 3988 TIP3 OH2 OT -0.834000 15.9994 0 + 36229 TIP3 3988 TIP3 H1 HT 0.417000 1.00800 0 + 36230 TIP3 3988 TIP3 H2 HT 0.417000 1.00800 0 + 36231 TIP3 3989 TIP3 OH2 OT -0.834000 15.9994 0 + 36232 TIP3 3989 TIP3 H1 HT 0.417000 1.00800 0 + 36233 TIP3 3989 TIP3 H2 HT 0.417000 1.00800 0 + 36234 TIP3 3990 TIP3 OH2 OT -0.834000 15.9994 0 + 36235 TIP3 3990 TIP3 H1 HT 0.417000 1.00800 0 + 36236 TIP3 3990 TIP3 H2 HT 0.417000 1.00800 0 + 36237 TIP3 3991 TIP3 OH2 OT -0.834000 15.9994 0 + 36238 TIP3 3991 TIP3 H1 HT 0.417000 1.00800 0 + 36239 TIP3 3991 TIP3 H2 HT 0.417000 1.00800 0 + 36240 TIP3 3992 TIP3 OH2 OT -0.834000 15.9994 0 + 36241 TIP3 3992 TIP3 H1 HT 0.417000 1.00800 0 + 36242 TIP3 3992 TIP3 H2 HT 0.417000 1.00800 0 + 36243 TIP3 3993 TIP3 OH2 OT -0.834000 15.9994 0 + 36244 TIP3 3993 TIP3 H1 HT 0.417000 1.00800 0 + 36245 TIP3 3993 TIP3 H2 HT 0.417000 1.00800 0 + 36246 TIP3 3994 TIP3 OH2 OT -0.834000 15.9994 0 + 36247 TIP3 3994 TIP3 H1 HT 0.417000 1.00800 0 + 36248 TIP3 3994 TIP3 H2 HT 0.417000 1.00800 0 + 36249 TIP3 3995 TIP3 OH2 OT -0.834000 15.9994 0 + 36250 TIP3 3995 TIP3 H1 HT 0.417000 1.00800 0 + 36251 TIP3 3995 TIP3 H2 HT 0.417000 1.00800 0 + 36252 TIP3 3996 TIP3 OH2 OT -0.834000 15.9994 0 + 36253 TIP3 3996 TIP3 H1 HT 0.417000 1.00800 0 + 36254 TIP3 3996 TIP3 H2 HT 0.417000 1.00800 0 + 36255 TIP3 3997 TIP3 OH2 OT -0.834000 15.9994 0 + 36256 TIP3 3997 TIP3 H1 HT 0.417000 1.00800 0 + 36257 TIP3 3997 TIP3 H2 HT 0.417000 1.00800 0 + 36258 TIP3 3998 TIP3 OH2 OT -0.834000 15.9994 0 + 36259 TIP3 3998 TIP3 H1 HT 0.417000 1.00800 0 + 36260 TIP3 3998 TIP3 H2 HT 0.417000 1.00800 0 + 36261 TIP3 3999 TIP3 OH2 OT -0.834000 15.9994 0 + 36262 TIP3 3999 TIP3 H1 HT 0.417000 1.00800 0 + 36263 TIP3 3999 TIP3 H2 HT 0.417000 1.00800 0 + 36264 TIP3 4000 TIP3 OH2 OT -0.834000 15.9994 0 + 36265 TIP3 4000 TIP3 H1 HT 0.417000 1.00800 0 + 36266 TIP3 4000 TIP3 H2 HT 0.417000 1.00800 0 + 36267 TIP3 4001 TIP3 OH2 OT -0.834000 15.9994 0 + 36268 TIP3 4001 TIP3 H1 HT 0.417000 1.00800 0 + 36269 TIP3 4001 TIP3 H2 HT 0.417000 1.00800 0 + 36270 TIP3 4002 TIP3 OH2 OT -0.834000 15.9994 0 + 36271 TIP3 4002 TIP3 H1 HT 0.417000 1.00800 0 + 36272 TIP3 4002 TIP3 H2 HT 0.417000 1.00800 0 + 36273 TIP3 4003 TIP3 OH2 OT -0.834000 15.9994 0 + 36274 TIP3 4003 TIP3 H1 HT 0.417000 1.00800 0 + 36275 TIP3 4003 TIP3 H2 HT 0.417000 1.00800 0 + 36276 TIP3 4004 TIP3 OH2 OT -0.834000 15.9994 0 + 36277 TIP3 4004 TIP3 H1 HT 0.417000 1.00800 0 + 36278 TIP3 4004 TIP3 H2 HT 0.417000 1.00800 0 + 36279 TIP3 4005 TIP3 OH2 OT -0.834000 15.9994 0 + 36280 TIP3 4005 TIP3 H1 HT 0.417000 1.00800 0 + 36281 TIP3 4005 TIP3 H2 HT 0.417000 1.00800 0 + 36282 TIP3 4006 TIP3 OH2 OT -0.834000 15.9994 0 + 36283 TIP3 4006 TIP3 H1 HT 0.417000 1.00800 0 + 36284 TIP3 4006 TIP3 H2 HT 0.417000 1.00800 0 + 36285 TIP3 4007 TIP3 OH2 OT -0.834000 15.9994 0 + 36286 TIP3 4007 TIP3 H1 HT 0.417000 1.00800 0 + 36287 TIP3 4007 TIP3 H2 HT 0.417000 1.00800 0 + 36288 TIP3 4008 TIP3 OH2 OT -0.834000 15.9994 0 + 36289 TIP3 4008 TIP3 H1 HT 0.417000 1.00800 0 + 36290 TIP3 4008 TIP3 H2 HT 0.417000 1.00800 0 + 36291 TIP3 4009 TIP3 OH2 OT -0.834000 15.9994 0 + 36292 TIP3 4009 TIP3 H1 HT 0.417000 1.00800 0 + 36293 TIP3 4009 TIP3 H2 HT 0.417000 1.00800 0 + 36294 TIP3 4010 TIP3 OH2 OT -0.834000 15.9994 0 + 36295 TIP3 4010 TIP3 H1 HT 0.417000 1.00800 0 + 36296 TIP3 4010 TIP3 H2 HT 0.417000 1.00800 0 + 36297 TIP3 4011 TIP3 OH2 OT -0.834000 15.9994 0 + 36298 TIP3 4011 TIP3 H1 HT 0.417000 1.00800 0 + 36299 TIP3 4011 TIP3 H2 HT 0.417000 1.00800 0 + 36300 TIP3 4012 TIP3 OH2 OT -0.834000 15.9994 0 + 36301 TIP3 4012 TIP3 H1 HT 0.417000 1.00800 0 + 36302 TIP3 4012 TIP3 H2 HT 0.417000 1.00800 0 + 36303 TIP3 4013 TIP3 OH2 OT -0.834000 15.9994 0 + 36304 TIP3 4013 TIP3 H1 HT 0.417000 1.00800 0 + 36305 TIP3 4013 TIP3 H2 HT 0.417000 1.00800 0 + 36306 TIP3 4014 TIP3 OH2 OT -0.834000 15.9994 0 + 36307 TIP3 4014 TIP3 H1 HT 0.417000 1.00800 0 + 36308 TIP3 4014 TIP3 H2 HT 0.417000 1.00800 0 + 36309 TIP3 4015 TIP3 OH2 OT -0.834000 15.9994 0 + 36310 TIP3 4015 TIP3 H1 HT 0.417000 1.00800 0 + 36311 TIP3 4015 TIP3 H2 HT 0.417000 1.00800 0 + 36312 TIP3 4016 TIP3 OH2 OT -0.834000 15.9994 0 + 36313 TIP3 4016 TIP3 H1 HT 0.417000 1.00800 0 + 36314 TIP3 4016 TIP3 H2 HT 0.417000 1.00800 0 + 36315 TIP3 4017 TIP3 OH2 OT -0.834000 15.9994 0 + 36316 TIP3 4017 TIP3 H1 HT 0.417000 1.00800 0 + 36317 TIP3 4017 TIP3 H2 HT 0.417000 1.00800 0 + 36318 TIP3 4018 TIP3 OH2 OT -0.834000 15.9994 0 + 36319 TIP3 4018 TIP3 H1 HT 0.417000 1.00800 0 + 36320 TIP3 4018 TIP3 H2 HT 0.417000 1.00800 0 + 36321 TIP3 4019 TIP3 OH2 OT -0.834000 15.9994 0 + 36322 TIP3 4019 TIP3 H1 HT 0.417000 1.00800 0 + 36323 TIP3 4019 TIP3 H2 HT 0.417000 1.00800 0 + 36324 TIP3 4020 TIP3 OH2 OT -0.834000 15.9994 0 + 36325 TIP3 4020 TIP3 H1 HT 0.417000 1.00800 0 + 36326 TIP3 4020 TIP3 H2 HT 0.417000 1.00800 0 + 36327 TIP3 4021 TIP3 OH2 OT -0.834000 15.9994 0 + 36328 TIP3 4021 TIP3 H1 HT 0.417000 1.00800 0 + 36329 TIP3 4021 TIP3 H2 HT 0.417000 1.00800 0 + 36330 TIP3 4022 TIP3 OH2 OT -0.834000 15.9994 0 + 36331 TIP3 4022 TIP3 H1 HT 0.417000 1.00800 0 + 36332 TIP3 4022 TIP3 H2 HT 0.417000 1.00800 0 + 36333 TIP3 4023 TIP3 OH2 OT -0.834000 15.9994 0 + 36334 TIP3 4023 TIP3 H1 HT 0.417000 1.00800 0 + 36335 TIP3 4023 TIP3 H2 HT 0.417000 1.00800 0 + 36336 TIP3 4024 TIP3 OH2 OT -0.834000 15.9994 0 + 36337 TIP3 4024 TIP3 H1 HT 0.417000 1.00800 0 + 36338 TIP3 4024 TIP3 H2 HT 0.417000 1.00800 0 + 36339 TIP3 4025 TIP3 OH2 OT -0.834000 15.9994 0 + 36340 TIP3 4025 TIP3 H1 HT 0.417000 1.00800 0 + 36341 TIP3 4025 TIP3 H2 HT 0.417000 1.00800 0 + 36342 TIP3 4026 TIP3 OH2 OT -0.834000 15.9994 0 + 36343 TIP3 4026 TIP3 H1 HT 0.417000 1.00800 0 + 36344 TIP3 4026 TIP3 H2 HT 0.417000 1.00800 0 + 36345 TIP3 4027 TIP3 OH2 OT -0.834000 15.9994 0 + 36346 TIP3 4027 TIP3 H1 HT 0.417000 1.00800 0 + 36347 TIP3 4027 TIP3 H2 HT 0.417000 1.00800 0 + 36348 TIP3 4028 TIP3 OH2 OT -0.834000 15.9994 0 + 36349 TIP3 4028 TIP3 H1 HT 0.417000 1.00800 0 + 36350 TIP3 4028 TIP3 H2 HT 0.417000 1.00800 0 + 36351 TIP3 4029 TIP3 OH2 OT -0.834000 15.9994 0 + 36352 TIP3 4029 TIP3 H1 HT 0.417000 1.00800 0 + 36353 TIP3 4029 TIP3 H2 HT 0.417000 1.00800 0 + 36354 TIP3 4030 TIP3 OH2 OT -0.834000 15.9994 0 + 36355 TIP3 4030 TIP3 H1 HT 0.417000 1.00800 0 + 36356 TIP3 4030 TIP3 H2 HT 0.417000 1.00800 0 + 36357 TIP3 4031 TIP3 OH2 OT -0.834000 15.9994 0 + 36358 TIP3 4031 TIP3 H1 HT 0.417000 1.00800 0 + 36359 TIP3 4031 TIP3 H2 HT 0.417000 1.00800 0 + 36360 TIP3 4032 TIP3 OH2 OT -0.834000 15.9994 0 + 36361 TIP3 4032 TIP3 H1 HT 0.417000 1.00800 0 + 36362 TIP3 4032 TIP3 H2 HT 0.417000 1.00800 0 + 36363 TIP3 4033 TIP3 OH2 OT -0.834000 15.9994 0 + 36364 TIP3 4033 TIP3 H1 HT 0.417000 1.00800 0 + 36365 TIP3 4033 TIP3 H2 HT 0.417000 1.00800 0 + 36366 TIP3 4034 TIP3 OH2 OT -0.834000 15.9994 0 + 36367 TIP3 4034 TIP3 H1 HT 0.417000 1.00800 0 + 36368 TIP3 4034 TIP3 H2 HT 0.417000 1.00800 0 + 36369 TIP3 4035 TIP3 OH2 OT -0.834000 15.9994 0 + 36370 TIP3 4035 TIP3 H1 HT 0.417000 1.00800 0 + 36371 TIP3 4035 TIP3 H2 HT 0.417000 1.00800 0 + 36372 TIP3 4036 TIP3 OH2 OT -0.834000 15.9994 0 + 36373 TIP3 4036 TIP3 H1 HT 0.417000 1.00800 0 + 36374 TIP3 4036 TIP3 H2 HT 0.417000 1.00800 0 + 36375 TIP3 4037 TIP3 OH2 OT -0.834000 15.9994 0 + 36376 TIP3 4037 TIP3 H1 HT 0.417000 1.00800 0 + 36377 TIP3 4037 TIP3 H2 HT 0.417000 1.00800 0 + 36378 TIP3 4038 TIP3 OH2 OT -0.834000 15.9994 0 + 36379 TIP3 4038 TIP3 H1 HT 0.417000 1.00800 0 + 36380 TIP3 4038 TIP3 H2 HT 0.417000 1.00800 0 + 36381 TIP3 4039 TIP3 OH2 OT -0.834000 15.9994 0 + 36382 TIP3 4039 TIP3 H1 HT 0.417000 1.00800 0 + 36383 TIP3 4039 TIP3 H2 HT 0.417000 1.00800 0 + 36384 TIP3 4040 TIP3 OH2 OT -0.834000 15.9994 0 + 36385 TIP3 4040 TIP3 H1 HT 0.417000 1.00800 0 + 36386 TIP3 4040 TIP3 H2 HT 0.417000 1.00800 0 + 36387 TIP3 4041 TIP3 OH2 OT -0.834000 15.9994 0 + 36388 TIP3 4041 TIP3 H1 HT 0.417000 1.00800 0 + 36389 TIP3 4041 TIP3 H2 HT 0.417000 1.00800 0 + 36390 TIP3 4042 TIP3 OH2 OT -0.834000 15.9994 0 + 36391 TIP3 4042 TIP3 H1 HT 0.417000 1.00800 0 + 36392 TIP3 4042 TIP3 H2 HT 0.417000 1.00800 0 + 36393 TIP3 4043 TIP3 OH2 OT -0.834000 15.9994 0 + 36394 TIP3 4043 TIP3 H1 HT 0.417000 1.00800 0 + 36395 TIP3 4043 TIP3 H2 HT 0.417000 1.00800 0 + 36396 TIP3 4044 TIP3 OH2 OT -0.834000 15.9994 0 + 36397 TIP3 4044 TIP3 H1 HT 0.417000 1.00800 0 + 36398 TIP3 4044 TIP3 H2 HT 0.417000 1.00800 0 + 36399 TIP3 4045 TIP3 OH2 OT -0.834000 15.9994 0 + 36400 TIP3 4045 TIP3 H1 HT 0.417000 1.00800 0 + 36401 TIP3 4045 TIP3 H2 HT 0.417000 1.00800 0 + 36402 TIP3 4046 TIP3 OH2 OT -0.834000 15.9994 0 + 36403 TIP3 4046 TIP3 H1 HT 0.417000 1.00800 0 + 36404 TIP3 4046 TIP3 H2 HT 0.417000 1.00800 0 + 36405 TIP3 4047 TIP3 OH2 OT -0.834000 15.9994 0 + 36406 TIP3 4047 TIP3 H1 HT 0.417000 1.00800 0 + 36407 TIP3 4047 TIP3 H2 HT 0.417000 1.00800 0 + 36408 TIP3 4048 TIP3 OH2 OT -0.834000 15.9994 0 + 36409 TIP3 4048 TIP3 H1 HT 0.417000 1.00800 0 + 36410 TIP3 4048 TIP3 H2 HT 0.417000 1.00800 0 + 36411 TIP3 4049 TIP3 OH2 OT -0.834000 15.9994 0 + 36412 TIP3 4049 TIP3 H1 HT 0.417000 1.00800 0 + 36413 TIP3 4049 TIP3 H2 HT 0.417000 1.00800 0 + 36414 TIP3 4050 TIP3 OH2 OT -0.834000 15.9994 0 + 36415 TIP3 4050 TIP3 H1 HT 0.417000 1.00800 0 + 36416 TIP3 4050 TIP3 H2 HT 0.417000 1.00800 0 + 36417 TIP3 4051 TIP3 OH2 OT -0.834000 15.9994 0 + 36418 TIP3 4051 TIP3 H1 HT 0.417000 1.00800 0 + 36419 TIP3 4051 TIP3 H2 HT 0.417000 1.00800 0 + 36420 TIP3 4052 TIP3 OH2 OT -0.834000 15.9994 0 + 36421 TIP3 4052 TIP3 H1 HT 0.417000 1.00800 0 + 36422 TIP3 4052 TIP3 H2 HT 0.417000 1.00800 0 + 36423 TIP3 4053 TIP3 OH2 OT -0.834000 15.9994 0 + 36424 TIP3 4053 TIP3 H1 HT 0.417000 1.00800 0 + 36425 TIP3 4053 TIP3 H2 HT 0.417000 1.00800 0 + 36426 TIP3 4054 TIP3 OH2 OT -0.834000 15.9994 0 + 36427 TIP3 4054 TIP3 H1 HT 0.417000 1.00800 0 + 36428 TIP3 4054 TIP3 H2 HT 0.417000 1.00800 0 + 36429 TIP3 4055 TIP3 OH2 OT -0.834000 15.9994 0 + 36430 TIP3 4055 TIP3 H1 HT 0.417000 1.00800 0 + 36431 TIP3 4055 TIP3 H2 HT 0.417000 1.00800 0 + 36432 TIP3 4056 TIP3 OH2 OT -0.834000 15.9994 0 + 36433 TIP3 4056 TIP3 H1 HT 0.417000 1.00800 0 + 36434 TIP3 4056 TIP3 H2 HT 0.417000 1.00800 0 + 36435 TIP3 4057 TIP3 OH2 OT -0.834000 15.9994 0 + 36436 TIP3 4057 TIP3 H1 HT 0.417000 1.00800 0 + 36437 TIP3 4057 TIP3 H2 HT 0.417000 1.00800 0 + 36438 TIP3 4058 TIP3 OH2 OT -0.834000 15.9994 0 + 36439 TIP3 4058 TIP3 H1 HT 0.417000 1.00800 0 + 36440 TIP3 4058 TIP3 H2 HT 0.417000 1.00800 0 + 36441 TIP3 4059 TIP3 OH2 OT -0.834000 15.9994 0 + 36442 TIP3 4059 TIP3 H1 HT 0.417000 1.00800 0 + 36443 TIP3 4059 TIP3 H2 HT 0.417000 1.00800 0 + 36444 TIP3 4060 TIP3 OH2 OT -0.834000 15.9994 0 + 36445 TIP3 4060 TIP3 H1 HT 0.417000 1.00800 0 + 36446 TIP3 4060 TIP3 H2 HT 0.417000 1.00800 0 + 36447 TIP3 4061 TIP3 OH2 OT -0.834000 15.9994 0 + 36448 TIP3 4061 TIP3 H1 HT 0.417000 1.00800 0 + 36449 TIP3 4061 TIP3 H2 HT 0.417000 1.00800 0 + 36450 TIP3 4062 TIP3 OH2 OT -0.834000 15.9994 0 + 36451 TIP3 4062 TIP3 H1 HT 0.417000 1.00800 0 + 36452 TIP3 4062 TIP3 H2 HT 0.417000 1.00800 0 + 36453 TIP3 4063 TIP3 OH2 OT -0.834000 15.9994 0 + 36454 TIP3 4063 TIP3 H1 HT 0.417000 1.00800 0 + 36455 TIP3 4063 TIP3 H2 HT 0.417000 1.00800 0 + 36456 TIP3 4064 TIP3 OH2 OT -0.834000 15.9994 0 + 36457 TIP3 4064 TIP3 H1 HT 0.417000 1.00800 0 + 36458 TIP3 4064 TIP3 H2 HT 0.417000 1.00800 0 + 36459 TIP3 4065 TIP3 OH2 OT -0.834000 15.9994 0 + 36460 TIP3 4065 TIP3 H1 HT 0.417000 1.00800 0 + 36461 TIP3 4065 TIP3 H2 HT 0.417000 1.00800 0 + 36462 TIP3 4066 TIP3 OH2 OT -0.834000 15.9994 0 + 36463 TIP3 4066 TIP3 H1 HT 0.417000 1.00800 0 + 36464 TIP3 4066 TIP3 H2 HT 0.417000 1.00800 0 + 36465 TIP3 4067 TIP3 OH2 OT -0.834000 15.9994 0 + 36466 TIP3 4067 TIP3 H1 HT 0.417000 1.00800 0 + 36467 TIP3 4067 TIP3 H2 HT 0.417000 1.00800 0 + 36468 TIP3 4068 TIP3 OH2 OT -0.834000 15.9994 0 + 36469 TIP3 4068 TIP3 H1 HT 0.417000 1.00800 0 + 36470 TIP3 4068 TIP3 H2 HT 0.417000 1.00800 0 + 36471 TIP3 4069 TIP3 OH2 OT -0.834000 15.9994 0 + 36472 TIP3 4069 TIP3 H1 HT 0.417000 1.00800 0 + 36473 TIP3 4069 TIP3 H2 HT 0.417000 1.00800 0 + 36474 TIP3 4070 TIP3 OH2 OT -0.834000 15.9994 0 + 36475 TIP3 4070 TIP3 H1 HT 0.417000 1.00800 0 + 36476 TIP3 4070 TIP3 H2 HT 0.417000 1.00800 0 + 36477 TIP3 4071 TIP3 OH2 OT -0.834000 15.9994 0 + 36478 TIP3 4071 TIP3 H1 HT 0.417000 1.00800 0 + 36479 TIP3 4071 TIP3 H2 HT 0.417000 1.00800 0 + 36480 TIP3 4072 TIP3 OH2 OT -0.834000 15.9994 0 + 36481 TIP3 4072 TIP3 H1 HT 0.417000 1.00800 0 + 36482 TIP3 4072 TIP3 H2 HT 0.417000 1.00800 0 + 36483 TIP3 4073 TIP3 OH2 OT -0.834000 15.9994 0 + 36484 TIP3 4073 TIP3 H1 HT 0.417000 1.00800 0 + 36485 TIP3 4073 TIP3 H2 HT 0.417000 1.00800 0 + 36486 TIP3 4074 TIP3 OH2 OT -0.834000 15.9994 0 + 36487 TIP3 4074 TIP3 H1 HT 0.417000 1.00800 0 + 36488 TIP3 4074 TIP3 H2 HT 0.417000 1.00800 0 + 36489 TIP3 4075 TIP3 OH2 OT -0.834000 15.9994 0 + 36490 TIP3 4075 TIP3 H1 HT 0.417000 1.00800 0 + 36491 TIP3 4075 TIP3 H2 HT 0.417000 1.00800 0 + 36492 TIP3 4076 TIP3 OH2 OT -0.834000 15.9994 0 + 36493 TIP3 4076 TIP3 H1 HT 0.417000 1.00800 0 + 36494 TIP3 4076 TIP3 H2 HT 0.417000 1.00800 0 + 36495 TIP3 4077 TIP3 OH2 OT -0.834000 15.9994 0 + 36496 TIP3 4077 TIP3 H1 HT 0.417000 1.00800 0 + 36497 TIP3 4077 TIP3 H2 HT 0.417000 1.00800 0 + 36498 TIP3 4078 TIP3 OH2 OT -0.834000 15.9994 0 + 36499 TIP3 4078 TIP3 H1 HT 0.417000 1.00800 0 + 36500 TIP3 4078 TIP3 H2 HT 0.417000 1.00800 0 + 36501 TIP3 4079 TIP3 OH2 OT -0.834000 15.9994 0 + 36502 TIP3 4079 TIP3 H1 HT 0.417000 1.00800 0 + 36503 TIP3 4079 TIP3 H2 HT 0.417000 1.00800 0 + 36504 TIP3 4080 TIP3 OH2 OT -0.834000 15.9994 0 + 36505 TIP3 4080 TIP3 H1 HT 0.417000 1.00800 0 + 36506 TIP3 4080 TIP3 H2 HT 0.417000 1.00800 0 + 36507 TIP3 4081 TIP3 OH2 OT -0.834000 15.9994 0 + 36508 TIP3 4081 TIP3 H1 HT 0.417000 1.00800 0 + 36509 TIP3 4081 TIP3 H2 HT 0.417000 1.00800 0 + 36510 TIP3 4082 TIP3 OH2 OT -0.834000 15.9994 0 + 36511 TIP3 4082 TIP3 H1 HT 0.417000 1.00800 0 + 36512 TIP3 4082 TIP3 H2 HT 0.417000 1.00800 0 + 36513 TIP3 4083 TIP3 OH2 OT -0.834000 15.9994 0 + 36514 TIP3 4083 TIP3 H1 HT 0.417000 1.00800 0 + 36515 TIP3 4083 TIP3 H2 HT 0.417000 1.00800 0 + 36516 TIP3 4084 TIP3 OH2 OT -0.834000 15.9994 0 + 36517 TIP3 4084 TIP3 H1 HT 0.417000 1.00800 0 + 36518 TIP3 4084 TIP3 H2 HT 0.417000 1.00800 0 + 36519 TIP3 4085 TIP3 OH2 OT -0.834000 15.9994 0 + 36520 TIP3 4085 TIP3 H1 HT 0.417000 1.00800 0 + 36521 TIP3 4085 TIP3 H2 HT 0.417000 1.00800 0 + 36522 TIP3 4086 TIP3 OH2 OT -0.834000 15.9994 0 + 36523 TIP3 4086 TIP3 H1 HT 0.417000 1.00800 0 + 36524 TIP3 4086 TIP3 H2 HT 0.417000 1.00800 0 + 36525 TIP3 4087 TIP3 OH2 OT -0.834000 15.9994 0 + 36526 TIP3 4087 TIP3 H1 HT 0.417000 1.00800 0 + 36527 TIP3 4087 TIP3 H2 HT 0.417000 1.00800 0 + 36528 TIP3 4088 TIP3 OH2 OT -0.834000 15.9994 0 + 36529 TIP3 4088 TIP3 H1 HT 0.417000 1.00800 0 + 36530 TIP3 4088 TIP3 H2 HT 0.417000 1.00800 0 + 36531 TIP3 4089 TIP3 OH2 OT -0.834000 15.9994 0 + 36532 TIP3 4089 TIP3 H1 HT 0.417000 1.00800 0 + 36533 TIP3 4089 TIP3 H2 HT 0.417000 1.00800 0 + 36534 TIP3 4090 TIP3 OH2 OT -0.834000 15.9994 0 + 36535 TIP3 4090 TIP3 H1 HT 0.417000 1.00800 0 + 36536 TIP3 4090 TIP3 H2 HT 0.417000 1.00800 0 + 36537 TIP3 4091 TIP3 OH2 OT -0.834000 15.9994 0 + 36538 TIP3 4091 TIP3 H1 HT 0.417000 1.00800 0 + 36539 TIP3 4091 TIP3 H2 HT 0.417000 1.00800 0 + 36540 TIP3 4092 TIP3 OH2 OT -0.834000 15.9994 0 + 36541 TIP3 4092 TIP3 H1 HT 0.417000 1.00800 0 + 36542 TIP3 4092 TIP3 H2 HT 0.417000 1.00800 0 + 36543 TIP3 4093 TIP3 OH2 OT -0.834000 15.9994 0 + 36544 TIP3 4093 TIP3 H1 HT 0.417000 1.00800 0 + 36545 TIP3 4093 TIP3 H2 HT 0.417000 1.00800 0 + 36546 TIP3 4094 TIP3 OH2 OT -0.834000 15.9994 0 + 36547 TIP3 4094 TIP3 H1 HT 0.417000 1.00800 0 + 36548 TIP3 4094 TIP3 H2 HT 0.417000 1.00800 0 + 36549 TIP3 4095 TIP3 OH2 OT -0.834000 15.9994 0 + 36550 TIP3 4095 TIP3 H1 HT 0.417000 1.00800 0 + 36551 TIP3 4095 TIP3 H2 HT 0.417000 1.00800 0 + 36552 TIP3 4096 TIP3 OH2 OT -0.834000 15.9994 0 + 36553 TIP3 4096 TIP3 H1 HT 0.417000 1.00800 0 + 36554 TIP3 4096 TIP3 H2 HT 0.417000 1.00800 0 + 36555 TIP3 4097 TIP3 OH2 OT -0.834000 15.9994 0 + 36556 TIP3 4097 TIP3 H1 HT 0.417000 1.00800 0 + 36557 TIP3 4097 TIP3 H2 HT 0.417000 1.00800 0 + 36558 TIP3 4098 TIP3 OH2 OT -0.834000 15.9994 0 + 36559 TIP3 4098 TIP3 H1 HT 0.417000 1.00800 0 + 36560 TIP3 4098 TIP3 H2 HT 0.417000 1.00800 0 + 36561 TIP3 4099 TIP3 OH2 OT -0.834000 15.9994 0 + 36562 TIP3 4099 TIP3 H1 HT 0.417000 1.00800 0 + 36563 TIP3 4099 TIP3 H2 HT 0.417000 1.00800 0 + 36564 TIP3 4100 TIP3 OH2 OT -0.834000 15.9994 0 + 36565 TIP3 4100 TIP3 H1 HT 0.417000 1.00800 0 + 36566 TIP3 4100 TIP3 H2 HT 0.417000 1.00800 0 + 36567 TIP3 4101 TIP3 OH2 OT -0.834000 15.9994 0 + 36568 TIP3 4101 TIP3 H1 HT 0.417000 1.00800 0 + 36569 TIP3 4101 TIP3 H2 HT 0.417000 1.00800 0 + 36570 TIP3 4102 TIP3 OH2 OT -0.834000 15.9994 0 + 36571 TIP3 4102 TIP3 H1 HT 0.417000 1.00800 0 + 36572 TIP3 4102 TIP3 H2 HT 0.417000 1.00800 0 + 36573 TIP3 4103 TIP3 OH2 OT -0.834000 15.9994 0 + 36574 TIP3 4103 TIP3 H1 HT 0.417000 1.00800 0 + 36575 TIP3 4103 TIP3 H2 HT 0.417000 1.00800 0 + 36576 TIP3 4104 TIP3 OH2 OT -0.834000 15.9994 0 + 36577 TIP3 4104 TIP3 H1 HT 0.417000 1.00800 0 + 36578 TIP3 4104 TIP3 H2 HT 0.417000 1.00800 0 + 36579 TIP3 4105 TIP3 OH2 OT -0.834000 15.9994 0 + 36580 TIP3 4105 TIP3 H1 HT 0.417000 1.00800 0 + 36581 TIP3 4105 TIP3 H2 HT 0.417000 1.00800 0 + 36582 TIP3 4106 TIP3 OH2 OT -0.834000 15.9994 0 + 36583 TIP3 4106 TIP3 H1 HT 0.417000 1.00800 0 + 36584 TIP3 4106 TIP3 H2 HT 0.417000 1.00800 0 + 36585 TIP3 4107 TIP3 OH2 OT -0.834000 15.9994 0 + 36586 TIP3 4107 TIP3 H1 HT 0.417000 1.00800 0 + 36587 TIP3 4107 TIP3 H2 HT 0.417000 1.00800 0 + 36588 TIP3 4108 TIP3 OH2 OT -0.834000 15.9994 0 + 36589 TIP3 4108 TIP3 H1 HT 0.417000 1.00800 0 + 36590 TIP3 4108 TIP3 H2 HT 0.417000 1.00800 0 + 36591 TIP3 4109 TIP3 OH2 OT -0.834000 15.9994 0 + 36592 TIP3 4109 TIP3 H1 HT 0.417000 1.00800 0 + 36593 TIP3 4109 TIP3 H2 HT 0.417000 1.00800 0 + 36594 TIP3 4110 TIP3 OH2 OT -0.834000 15.9994 0 + 36595 TIP3 4110 TIP3 H1 HT 0.417000 1.00800 0 + 36596 TIP3 4110 TIP3 H2 HT 0.417000 1.00800 0 + 36597 TIP3 4111 TIP3 OH2 OT -0.834000 15.9994 0 + 36598 TIP3 4111 TIP3 H1 HT 0.417000 1.00800 0 + 36599 TIP3 4111 TIP3 H2 HT 0.417000 1.00800 0 + 36600 TIP3 4112 TIP3 OH2 OT -0.834000 15.9994 0 + 36601 TIP3 4112 TIP3 H1 HT 0.417000 1.00800 0 + 36602 TIP3 4112 TIP3 H2 HT 0.417000 1.00800 0 + 36603 TIP3 4113 TIP3 OH2 OT -0.834000 15.9994 0 + 36604 TIP3 4113 TIP3 H1 HT 0.417000 1.00800 0 + 36605 TIP3 4113 TIP3 H2 HT 0.417000 1.00800 0 + 36606 TIP3 4114 TIP3 OH2 OT -0.834000 15.9994 0 + 36607 TIP3 4114 TIP3 H1 HT 0.417000 1.00800 0 + 36608 TIP3 4114 TIP3 H2 HT 0.417000 1.00800 0 + 36609 TIP3 4115 TIP3 OH2 OT -0.834000 15.9994 0 + 36610 TIP3 4115 TIP3 H1 HT 0.417000 1.00800 0 + 36611 TIP3 4115 TIP3 H2 HT 0.417000 1.00800 0 + 36612 TIP3 4116 TIP3 OH2 OT -0.834000 15.9994 0 + 36613 TIP3 4116 TIP3 H1 HT 0.417000 1.00800 0 + 36614 TIP3 4116 TIP3 H2 HT 0.417000 1.00800 0 + 36615 TIP3 4117 TIP3 OH2 OT -0.834000 15.9994 0 + 36616 TIP3 4117 TIP3 H1 HT 0.417000 1.00800 0 + 36617 TIP3 4117 TIP3 H2 HT 0.417000 1.00800 0 + 36618 TIP3 4118 TIP3 OH2 OT -0.834000 15.9994 0 + 36619 TIP3 4118 TIP3 H1 HT 0.417000 1.00800 0 + 36620 TIP3 4118 TIP3 H2 HT 0.417000 1.00800 0 + 36621 TIP3 4119 TIP3 OH2 OT -0.834000 15.9994 0 + 36622 TIP3 4119 TIP3 H1 HT 0.417000 1.00800 0 + 36623 TIP3 4119 TIP3 H2 HT 0.417000 1.00800 0 + 36624 TIP3 4120 TIP3 OH2 OT -0.834000 15.9994 0 + 36625 TIP3 4120 TIP3 H1 HT 0.417000 1.00800 0 + 36626 TIP3 4120 TIP3 H2 HT 0.417000 1.00800 0 + 36627 TIP3 4121 TIP3 OH2 OT -0.834000 15.9994 0 + 36628 TIP3 4121 TIP3 H1 HT 0.417000 1.00800 0 + 36629 TIP3 4121 TIP3 H2 HT 0.417000 1.00800 0 + 36630 TIP3 4122 TIP3 OH2 OT -0.834000 15.9994 0 + 36631 TIP3 4122 TIP3 H1 HT 0.417000 1.00800 0 + 36632 TIP3 4122 TIP3 H2 HT 0.417000 1.00800 0 + 36633 TIP3 4123 TIP3 OH2 OT -0.834000 15.9994 0 + 36634 TIP3 4123 TIP3 H1 HT 0.417000 1.00800 0 + 36635 TIP3 4123 TIP3 H2 HT 0.417000 1.00800 0 + 36636 TIP3 4124 TIP3 OH2 OT -0.834000 15.9994 0 + 36637 TIP3 4124 TIP3 H1 HT 0.417000 1.00800 0 + 36638 TIP3 4124 TIP3 H2 HT 0.417000 1.00800 0 + 36639 TIP3 4125 TIP3 OH2 OT -0.834000 15.9994 0 + 36640 TIP3 4125 TIP3 H1 HT 0.417000 1.00800 0 + 36641 TIP3 4125 TIP3 H2 HT 0.417000 1.00800 0 + 36642 TIP3 4126 TIP3 OH2 OT -0.834000 15.9994 0 + 36643 TIP3 4126 TIP3 H1 HT 0.417000 1.00800 0 + 36644 TIP3 4126 TIP3 H2 HT 0.417000 1.00800 0 + 36645 TIP3 4127 TIP3 OH2 OT -0.834000 15.9994 0 + 36646 TIP3 4127 TIP3 H1 HT 0.417000 1.00800 0 + 36647 TIP3 4127 TIP3 H2 HT 0.417000 1.00800 0 + 36648 TIP3 4128 TIP3 OH2 OT -0.834000 15.9994 0 + 36649 TIP3 4128 TIP3 H1 HT 0.417000 1.00800 0 + 36650 TIP3 4128 TIP3 H2 HT 0.417000 1.00800 0 + 36651 TIP3 4129 TIP3 OH2 OT -0.834000 15.9994 0 + 36652 TIP3 4129 TIP3 H1 HT 0.417000 1.00800 0 + 36653 TIP3 4129 TIP3 H2 HT 0.417000 1.00800 0 + 36654 TIP3 4130 TIP3 OH2 OT -0.834000 15.9994 0 + 36655 TIP3 4130 TIP3 H1 HT 0.417000 1.00800 0 + 36656 TIP3 4130 TIP3 H2 HT 0.417000 1.00800 0 + 36657 TIP3 4131 TIP3 OH2 OT -0.834000 15.9994 0 + 36658 TIP3 4131 TIP3 H1 HT 0.417000 1.00800 0 + 36659 TIP3 4131 TIP3 H2 HT 0.417000 1.00800 0 + 36660 TIP3 4132 TIP3 OH2 OT -0.834000 15.9994 0 + 36661 TIP3 4132 TIP3 H1 HT 0.417000 1.00800 0 + 36662 TIP3 4132 TIP3 H2 HT 0.417000 1.00800 0 + 36663 TIP3 4133 TIP3 OH2 OT -0.834000 15.9994 0 + 36664 TIP3 4133 TIP3 H1 HT 0.417000 1.00800 0 + 36665 TIP3 4133 TIP3 H2 HT 0.417000 1.00800 0 + 36666 TIP3 4134 TIP3 OH2 OT -0.834000 15.9994 0 + 36667 TIP3 4134 TIP3 H1 HT 0.417000 1.00800 0 + 36668 TIP3 4134 TIP3 H2 HT 0.417000 1.00800 0 + 36669 TIP3 4135 TIP3 OH2 OT -0.834000 15.9994 0 + 36670 TIP3 4135 TIP3 H1 HT 0.417000 1.00800 0 + 36671 TIP3 4135 TIP3 H2 HT 0.417000 1.00800 0 + 36672 TIP3 4136 TIP3 OH2 OT -0.834000 15.9994 0 + 36673 TIP3 4136 TIP3 H1 HT 0.417000 1.00800 0 + 36674 TIP3 4136 TIP3 H2 HT 0.417000 1.00800 0 + 36675 TIP3 4137 TIP3 OH2 OT -0.834000 15.9994 0 + 36676 TIP3 4137 TIP3 H1 HT 0.417000 1.00800 0 + 36677 TIP3 4137 TIP3 H2 HT 0.417000 1.00800 0 + 36678 TIP3 4138 TIP3 OH2 OT -0.834000 15.9994 0 + 36679 TIP3 4138 TIP3 H1 HT 0.417000 1.00800 0 + 36680 TIP3 4138 TIP3 H2 HT 0.417000 1.00800 0 + 36681 TIP3 4139 TIP3 OH2 OT -0.834000 15.9994 0 + 36682 TIP3 4139 TIP3 H1 HT 0.417000 1.00800 0 + 36683 TIP3 4139 TIP3 H2 HT 0.417000 1.00800 0 + 36684 TIP3 4140 TIP3 OH2 OT -0.834000 15.9994 0 + 36685 TIP3 4140 TIP3 H1 HT 0.417000 1.00800 0 + 36686 TIP3 4140 TIP3 H2 HT 0.417000 1.00800 0 + 36687 TIP3 4141 TIP3 OH2 OT -0.834000 15.9994 0 + 36688 TIP3 4141 TIP3 H1 HT 0.417000 1.00800 0 + 36689 TIP3 4141 TIP3 H2 HT 0.417000 1.00800 0 + 36690 TIP3 4142 TIP3 OH2 OT -0.834000 15.9994 0 + 36691 TIP3 4142 TIP3 H1 HT 0.417000 1.00800 0 + 36692 TIP3 4142 TIP3 H2 HT 0.417000 1.00800 0 + 36693 TIP3 4143 TIP3 OH2 OT -0.834000 15.9994 0 + 36694 TIP3 4143 TIP3 H1 HT 0.417000 1.00800 0 + 36695 TIP3 4143 TIP3 H2 HT 0.417000 1.00800 0 + 36696 TIP3 4144 TIP3 OH2 OT -0.834000 15.9994 0 + 36697 TIP3 4144 TIP3 H1 HT 0.417000 1.00800 0 + 36698 TIP3 4144 TIP3 H2 HT 0.417000 1.00800 0 + 36699 TIP3 4145 TIP3 OH2 OT -0.834000 15.9994 0 + 36700 TIP3 4145 TIP3 H1 HT 0.417000 1.00800 0 + 36701 TIP3 4145 TIP3 H2 HT 0.417000 1.00800 0 + 36702 TIP3 4146 TIP3 OH2 OT -0.834000 15.9994 0 + 36703 TIP3 4146 TIP3 H1 HT 0.417000 1.00800 0 + 36704 TIP3 4146 TIP3 H2 HT 0.417000 1.00800 0 + 36705 TIP3 4147 TIP3 OH2 OT -0.834000 15.9994 0 + 36706 TIP3 4147 TIP3 H1 HT 0.417000 1.00800 0 + 36707 TIP3 4147 TIP3 H2 HT 0.417000 1.00800 0 + 36708 TIP3 4148 TIP3 OH2 OT -0.834000 15.9994 0 + 36709 TIP3 4148 TIP3 H1 HT 0.417000 1.00800 0 + 36710 TIP3 4148 TIP3 H2 HT 0.417000 1.00800 0 + 36711 TIP3 4149 TIP3 OH2 OT -0.834000 15.9994 0 + 36712 TIP3 4149 TIP3 H1 HT 0.417000 1.00800 0 + 36713 TIP3 4149 TIP3 H2 HT 0.417000 1.00800 0 + 36714 TIP3 4150 TIP3 OH2 OT -0.834000 15.9994 0 + 36715 TIP3 4150 TIP3 H1 HT 0.417000 1.00800 0 + 36716 TIP3 4150 TIP3 H2 HT 0.417000 1.00800 0 + 36717 TIP3 4151 TIP3 OH2 OT -0.834000 15.9994 0 + 36718 TIP3 4151 TIP3 H1 HT 0.417000 1.00800 0 + 36719 TIP3 4151 TIP3 H2 HT 0.417000 1.00800 0 + 36720 TIP3 4152 TIP3 OH2 OT -0.834000 15.9994 0 + 36721 TIP3 4152 TIP3 H1 HT 0.417000 1.00800 0 + 36722 TIP3 4152 TIP3 H2 HT 0.417000 1.00800 0 + 36723 TIP3 4153 TIP3 OH2 OT -0.834000 15.9994 0 + 36724 TIP3 4153 TIP3 H1 HT 0.417000 1.00800 0 + 36725 TIP3 4153 TIP3 H2 HT 0.417000 1.00800 0 + 36726 TIP3 4154 TIP3 OH2 OT -0.834000 15.9994 0 + 36727 TIP3 4154 TIP3 H1 HT 0.417000 1.00800 0 + 36728 TIP3 4154 TIP3 H2 HT 0.417000 1.00800 0 + 36729 TIP3 4155 TIP3 OH2 OT -0.834000 15.9994 0 + 36730 TIP3 4155 TIP3 H1 HT 0.417000 1.00800 0 + 36731 TIP3 4155 TIP3 H2 HT 0.417000 1.00800 0 + 36732 TIP3 4156 TIP3 OH2 OT -0.834000 15.9994 0 + 36733 TIP3 4156 TIP3 H1 HT 0.417000 1.00800 0 + 36734 TIP3 4156 TIP3 H2 HT 0.417000 1.00800 0 + 36735 TIP3 4157 TIP3 OH2 OT -0.834000 15.9994 0 + 36736 TIP3 4157 TIP3 H1 HT 0.417000 1.00800 0 + 36737 TIP3 4157 TIP3 H2 HT 0.417000 1.00800 0 + 36738 TIP3 4158 TIP3 OH2 OT -0.834000 15.9994 0 + 36739 TIP3 4158 TIP3 H1 HT 0.417000 1.00800 0 + 36740 TIP3 4158 TIP3 H2 HT 0.417000 1.00800 0 + 36741 TIP3 4159 TIP3 OH2 OT -0.834000 15.9994 0 + 36742 TIP3 4159 TIP3 H1 HT 0.417000 1.00800 0 + 36743 TIP3 4159 TIP3 H2 HT 0.417000 1.00800 0 + 36744 TIP3 4160 TIP3 OH2 OT -0.834000 15.9994 0 + 36745 TIP3 4160 TIP3 H1 HT 0.417000 1.00800 0 + 36746 TIP3 4160 TIP3 H2 HT 0.417000 1.00800 0 + 36747 TIP3 4161 TIP3 OH2 OT -0.834000 15.9994 0 + 36748 TIP3 4161 TIP3 H1 HT 0.417000 1.00800 0 + 36749 TIP3 4161 TIP3 H2 HT 0.417000 1.00800 0 + 36750 TIP3 4162 TIP3 OH2 OT -0.834000 15.9994 0 + 36751 TIP3 4162 TIP3 H1 HT 0.417000 1.00800 0 + 36752 TIP3 4162 TIP3 H2 HT 0.417000 1.00800 0 + 36753 TIP3 4163 TIP3 OH2 OT -0.834000 15.9994 0 + 36754 TIP3 4163 TIP3 H1 HT 0.417000 1.00800 0 + 36755 TIP3 4163 TIP3 H2 HT 0.417000 1.00800 0 + 36756 TIP3 4164 TIP3 OH2 OT -0.834000 15.9994 0 + 36757 TIP3 4164 TIP3 H1 HT 0.417000 1.00800 0 + 36758 TIP3 4164 TIP3 H2 HT 0.417000 1.00800 0 + 36759 TIP3 4165 TIP3 OH2 OT -0.834000 15.9994 0 + 36760 TIP3 4165 TIP3 H1 HT 0.417000 1.00800 0 + 36761 TIP3 4165 TIP3 H2 HT 0.417000 1.00800 0 + 36762 TIP3 4166 TIP3 OH2 OT -0.834000 15.9994 0 + 36763 TIP3 4166 TIP3 H1 HT 0.417000 1.00800 0 + 36764 TIP3 4166 TIP3 H2 HT 0.417000 1.00800 0 + 36765 TIP3 4167 TIP3 OH2 OT -0.834000 15.9994 0 + 36766 TIP3 4167 TIP3 H1 HT 0.417000 1.00800 0 + 36767 TIP3 4167 TIP3 H2 HT 0.417000 1.00800 0 + 36768 TIP3 4168 TIP3 OH2 OT -0.834000 15.9994 0 + 36769 TIP3 4168 TIP3 H1 HT 0.417000 1.00800 0 + 36770 TIP3 4168 TIP3 H2 HT 0.417000 1.00800 0 + 36771 TIP3 4169 TIP3 OH2 OT -0.834000 15.9994 0 + 36772 TIP3 4169 TIP3 H1 HT 0.417000 1.00800 0 + 36773 TIP3 4169 TIP3 H2 HT 0.417000 1.00800 0 + 36774 TIP3 4170 TIP3 OH2 OT -0.834000 15.9994 0 + 36775 TIP3 4170 TIP3 H1 HT 0.417000 1.00800 0 + 36776 TIP3 4170 TIP3 H2 HT 0.417000 1.00800 0 + 36777 TIP3 4171 TIP3 OH2 OT -0.834000 15.9994 0 + 36778 TIP3 4171 TIP3 H1 HT 0.417000 1.00800 0 + 36779 TIP3 4171 TIP3 H2 HT 0.417000 1.00800 0 + 36780 TIP3 4172 TIP3 OH2 OT -0.834000 15.9994 0 + 36781 TIP3 4172 TIP3 H1 HT 0.417000 1.00800 0 + 36782 TIP3 4172 TIP3 H2 HT 0.417000 1.00800 0 + 36783 TIP3 4173 TIP3 OH2 OT -0.834000 15.9994 0 + 36784 TIP3 4173 TIP3 H1 HT 0.417000 1.00800 0 + 36785 TIP3 4173 TIP3 H2 HT 0.417000 1.00800 0 + 36786 TIP3 4174 TIP3 OH2 OT -0.834000 15.9994 0 + 36787 TIP3 4174 TIP3 H1 HT 0.417000 1.00800 0 + 36788 TIP3 4174 TIP3 H2 HT 0.417000 1.00800 0 + 36789 TIP3 4175 TIP3 OH2 OT -0.834000 15.9994 0 + 36790 TIP3 4175 TIP3 H1 HT 0.417000 1.00800 0 + 36791 TIP3 4175 TIP3 H2 HT 0.417000 1.00800 0 + 36792 TIP3 4176 TIP3 OH2 OT -0.834000 15.9994 0 + 36793 TIP3 4176 TIP3 H1 HT 0.417000 1.00800 0 + 36794 TIP3 4176 TIP3 H2 HT 0.417000 1.00800 0 + 36795 TIP3 4177 TIP3 OH2 OT -0.834000 15.9994 0 + 36796 TIP3 4177 TIP3 H1 HT 0.417000 1.00800 0 + 36797 TIP3 4177 TIP3 H2 HT 0.417000 1.00800 0 + 36798 TIP3 4178 TIP3 OH2 OT -0.834000 15.9994 0 + 36799 TIP3 4178 TIP3 H1 HT 0.417000 1.00800 0 + 36800 TIP3 4178 TIP3 H2 HT 0.417000 1.00800 0 + 36801 TIP3 4179 TIP3 OH2 OT -0.834000 15.9994 0 + 36802 TIP3 4179 TIP3 H1 HT 0.417000 1.00800 0 + 36803 TIP3 4179 TIP3 H2 HT 0.417000 1.00800 0 + 36804 TIP3 4180 TIP3 OH2 OT -0.834000 15.9994 0 + 36805 TIP3 4180 TIP3 H1 HT 0.417000 1.00800 0 + 36806 TIP3 4180 TIP3 H2 HT 0.417000 1.00800 0 + 36807 TIP3 4181 TIP3 OH2 OT -0.834000 15.9994 0 + 36808 TIP3 4181 TIP3 H1 HT 0.417000 1.00800 0 + 36809 TIP3 4181 TIP3 H2 HT 0.417000 1.00800 0 + 36810 TIP3 4182 TIP3 OH2 OT -0.834000 15.9994 0 + 36811 TIP3 4182 TIP3 H1 HT 0.417000 1.00800 0 + 36812 TIP3 4182 TIP3 H2 HT 0.417000 1.00800 0 + 36813 TIP3 4183 TIP3 OH2 OT -0.834000 15.9994 0 + 36814 TIP3 4183 TIP3 H1 HT 0.417000 1.00800 0 + 36815 TIP3 4183 TIP3 H2 HT 0.417000 1.00800 0 + 36816 TIP3 4184 TIP3 OH2 OT -0.834000 15.9994 0 + 36817 TIP3 4184 TIP3 H1 HT 0.417000 1.00800 0 + 36818 TIP3 4184 TIP3 H2 HT 0.417000 1.00800 0 + 36819 TIP3 4185 TIP3 OH2 OT -0.834000 15.9994 0 + 36820 TIP3 4185 TIP3 H1 HT 0.417000 1.00800 0 + 36821 TIP3 4185 TIP3 H2 HT 0.417000 1.00800 0 + 36822 TIP3 4186 TIP3 OH2 OT -0.834000 15.9994 0 + 36823 TIP3 4186 TIP3 H1 HT 0.417000 1.00800 0 + 36824 TIP3 4186 TIP3 H2 HT 0.417000 1.00800 0 + 36825 TIP3 4187 TIP3 OH2 OT -0.834000 15.9994 0 + 36826 TIP3 4187 TIP3 H1 HT 0.417000 1.00800 0 + 36827 TIP3 4187 TIP3 H2 HT 0.417000 1.00800 0 + 36828 TIP3 4188 TIP3 OH2 OT -0.834000 15.9994 0 + 36829 TIP3 4188 TIP3 H1 HT 0.417000 1.00800 0 + 36830 TIP3 4188 TIP3 H2 HT 0.417000 1.00800 0 + 36831 TIP3 4189 TIP3 OH2 OT -0.834000 15.9994 0 + 36832 TIP3 4189 TIP3 H1 HT 0.417000 1.00800 0 + 36833 TIP3 4189 TIP3 H2 HT 0.417000 1.00800 0 + 36834 TIP3 4190 TIP3 OH2 OT -0.834000 15.9994 0 + 36835 TIP3 4190 TIP3 H1 HT 0.417000 1.00800 0 + 36836 TIP3 4190 TIP3 H2 HT 0.417000 1.00800 0 + 36837 TIP3 4191 TIP3 OH2 OT -0.834000 15.9994 0 + 36838 TIP3 4191 TIP3 H1 HT 0.417000 1.00800 0 + 36839 TIP3 4191 TIP3 H2 HT 0.417000 1.00800 0 + 36840 TIP3 4192 TIP3 OH2 OT -0.834000 15.9994 0 + 36841 TIP3 4192 TIP3 H1 HT 0.417000 1.00800 0 + 36842 TIP3 4192 TIP3 H2 HT 0.417000 1.00800 0 + 36843 TIP3 4193 TIP3 OH2 OT -0.834000 15.9994 0 + 36844 TIP3 4193 TIP3 H1 HT 0.417000 1.00800 0 + 36845 TIP3 4193 TIP3 H2 HT 0.417000 1.00800 0 + 36846 TIP3 4194 TIP3 OH2 OT -0.834000 15.9994 0 + 36847 TIP3 4194 TIP3 H1 HT 0.417000 1.00800 0 + 36848 TIP3 4194 TIP3 H2 HT 0.417000 1.00800 0 + 36849 TIP3 4195 TIP3 OH2 OT -0.834000 15.9994 0 + 36850 TIP3 4195 TIP3 H1 HT 0.417000 1.00800 0 + 36851 TIP3 4195 TIP3 H2 HT 0.417000 1.00800 0 + 36852 TIP3 4196 TIP3 OH2 OT -0.834000 15.9994 0 + 36853 TIP3 4196 TIP3 H1 HT 0.417000 1.00800 0 + 36854 TIP3 4196 TIP3 H2 HT 0.417000 1.00800 0 + 36855 TIP3 4197 TIP3 OH2 OT -0.834000 15.9994 0 + 36856 TIP3 4197 TIP3 H1 HT 0.417000 1.00800 0 + 36857 TIP3 4197 TIP3 H2 HT 0.417000 1.00800 0 + 36858 TIP3 4198 TIP3 OH2 OT -0.834000 15.9994 0 + 36859 TIP3 4198 TIP3 H1 HT 0.417000 1.00800 0 + 36860 TIP3 4198 TIP3 H2 HT 0.417000 1.00800 0 + 36861 TIP3 4199 TIP3 OH2 OT -0.834000 15.9994 0 + 36862 TIP3 4199 TIP3 H1 HT 0.417000 1.00800 0 + 36863 TIP3 4199 TIP3 H2 HT 0.417000 1.00800 0 + 36864 TIP3 4200 TIP3 OH2 OT -0.834000 15.9994 0 + 36865 TIP3 4200 TIP3 H1 HT 0.417000 1.00800 0 + 36866 TIP3 4200 TIP3 H2 HT 0.417000 1.00800 0 + 36867 TIP3 4201 TIP3 OH2 OT -0.834000 15.9994 0 + 36868 TIP3 4201 TIP3 H1 HT 0.417000 1.00800 0 + 36869 TIP3 4201 TIP3 H2 HT 0.417000 1.00800 0 + 36870 TIP3 4202 TIP3 OH2 OT -0.834000 15.9994 0 + 36871 TIP3 4202 TIP3 H1 HT 0.417000 1.00800 0 + 36872 TIP3 4202 TIP3 H2 HT 0.417000 1.00800 0 + 36873 TIP3 4203 TIP3 OH2 OT -0.834000 15.9994 0 + 36874 TIP3 4203 TIP3 H1 HT 0.417000 1.00800 0 + 36875 TIP3 4203 TIP3 H2 HT 0.417000 1.00800 0 + 36876 TIP3 4204 TIP3 OH2 OT -0.834000 15.9994 0 + 36877 TIP3 4204 TIP3 H1 HT 0.417000 1.00800 0 + 36878 TIP3 4204 TIP3 H2 HT 0.417000 1.00800 0 + 36879 TIP3 4205 TIP3 OH2 OT -0.834000 15.9994 0 + 36880 TIP3 4205 TIP3 H1 HT 0.417000 1.00800 0 + 36881 TIP3 4205 TIP3 H2 HT 0.417000 1.00800 0 + 36882 TIP3 4206 TIP3 OH2 OT -0.834000 15.9994 0 + 36883 TIP3 4206 TIP3 H1 HT 0.417000 1.00800 0 + 36884 TIP3 4206 TIP3 H2 HT 0.417000 1.00800 0 + 36885 TIP3 4207 TIP3 OH2 OT -0.834000 15.9994 0 + 36886 TIP3 4207 TIP3 H1 HT 0.417000 1.00800 0 + 36887 TIP3 4207 TIP3 H2 HT 0.417000 1.00800 0 + 36888 TIP3 4208 TIP3 OH2 OT -0.834000 15.9994 0 + 36889 TIP3 4208 TIP3 H1 HT 0.417000 1.00800 0 + 36890 TIP3 4208 TIP3 H2 HT 0.417000 1.00800 0 + 36891 TIP3 4209 TIP3 OH2 OT -0.834000 15.9994 0 + 36892 TIP3 4209 TIP3 H1 HT 0.417000 1.00800 0 + 36893 TIP3 4209 TIP3 H2 HT 0.417000 1.00800 0 + 36894 TIP3 4210 TIP3 OH2 OT -0.834000 15.9994 0 + 36895 TIP3 4210 TIP3 H1 HT 0.417000 1.00800 0 + 36896 TIP3 4210 TIP3 H2 HT 0.417000 1.00800 0 + 36897 TIP3 4211 TIP3 OH2 OT -0.834000 15.9994 0 + 36898 TIP3 4211 TIP3 H1 HT 0.417000 1.00800 0 + 36899 TIP3 4211 TIP3 H2 HT 0.417000 1.00800 0 + 36900 TIP3 4212 TIP3 OH2 OT -0.834000 15.9994 0 + 36901 TIP3 4212 TIP3 H1 HT 0.417000 1.00800 0 + 36902 TIP3 4212 TIP3 H2 HT 0.417000 1.00800 0 + 36903 TIP3 4213 TIP3 OH2 OT -0.834000 15.9994 0 + 36904 TIP3 4213 TIP3 H1 HT 0.417000 1.00800 0 + 36905 TIP3 4213 TIP3 H2 HT 0.417000 1.00800 0 + 36906 TIP3 4214 TIP3 OH2 OT -0.834000 15.9994 0 + 36907 TIP3 4214 TIP3 H1 HT 0.417000 1.00800 0 + 36908 TIP3 4214 TIP3 H2 HT 0.417000 1.00800 0 + 36909 TIP3 4215 TIP3 OH2 OT -0.834000 15.9994 0 + 36910 TIP3 4215 TIP3 H1 HT 0.417000 1.00800 0 + 36911 TIP3 4215 TIP3 H2 HT 0.417000 1.00800 0 + 36912 TIP3 4216 TIP3 OH2 OT -0.834000 15.9994 0 + 36913 TIP3 4216 TIP3 H1 HT 0.417000 1.00800 0 + 36914 TIP3 4216 TIP3 H2 HT 0.417000 1.00800 0 + 36915 TIP3 4217 TIP3 OH2 OT -0.834000 15.9994 0 + 36916 TIP3 4217 TIP3 H1 HT 0.417000 1.00800 0 + 36917 TIP3 4217 TIP3 H2 HT 0.417000 1.00800 0 + 36918 TIP3 4218 TIP3 OH2 OT -0.834000 15.9994 0 + 36919 TIP3 4218 TIP3 H1 HT 0.417000 1.00800 0 + 36920 TIP3 4218 TIP3 H2 HT 0.417000 1.00800 0 + 36921 TIP3 4219 TIP3 OH2 OT -0.834000 15.9994 0 + 36922 TIP3 4219 TIP3 H1 HT 0.417000 1.00800 0 + 36923 TIP3 4219 TIP3 H2 HT 0.417000 1.00800 0 + 36924 TIP3 4220 TIP3 OH2 OT -0.834000 15.9994 0 + 36925 TIP3 4220 TIP3 H1 HT 0.417000 1.00800 0 + 36926 TIP3 4220 TIP3 H2 HT 0.417000 1.00800 0 + 36927 TIP3 4221 TIP3 OH2 OT -0.834000 15.9994 0 + 36928 TIP3 4221 TIP3 H1 HT 0.417000 1.00800 0 + 36929 TIP3 4221 TIP3 H2 HT 0.417000 1.00800 0 + 36930 TIP3 4222 TIP3 OH2 OT -0.834000 15.9994 0 + 36931 TIP3 4222 TIP3 H1 HT 0.417000 1.00800 0 + 36932 TIP3 4222 TIP3 H2 HT 0.417000 1.00800 0 + 36933 TIP3 4223 TIP3 OH2 OT -0.834000 15.9994 0 + 36934 TIP3 4223 TIP3 H1 HT 0.417000 1.00800 0 + 36935 TIP3 4223 TIP3 H2 HT 0.417000 1.00800 0 + 36936 TIP3 4224 TIP3 OH2 OT -0.834000 15.9994 0 + 36937 TIP3 4224 TIP3 H1 HT 0.417000 1.00800 0 + 36938 TIP3 4224 TIP3 H2 HT 0.417000 1.00800 0 + 36939 TIP3 4225 TIP3 OH2 OT -0.834000 15.9994 0 + 36940 TIP3 4225 TIP3 H1 HT 0.417000 1.00800 0 + 36941 TIP3 4225 TIP3 H2 HT 0.417000 1.00800 0 + 36942 TIP3 4226 TIP3 OH2 OT -0.834000 15.9994 0 + 36943 TIP3 4226 TIP3 H1 HT 0.417000 1.00800 0 + 36944 TIP3 4226 TIP3 H2 HT 0.417000 1.00800 0 + 36945 TIP3 4227 TIP3 OH2 OT -0.834000 15.9994 0 + 36946 TIP3 4227 TIP3 H1 HT 0.417000 1.00800 0 + 36947 TIP3 4227 TIP3 H2 HT 0.417000 1.00800 0 + 36948 TIP3 4228 TIP3 OH2 OT -0.834000 15.9994 0 + 36949 TIP3 4228 TIP3 H1 HT 0.417000 1.00800 0 + 36950 TIP3 4228 TIP3 H2 HT 0.417000 1.00800 0 + 36951 TIP3 4229 TIP3 OH2 OT -0.834000 15.9994 0 + 36952 TIP3 4229 TIP3 H1 HT 0.417000 1.00800 0 + 36953 TIP3 4229 TIP3 H2 HT 0.417000 1.00800 0 + 36954 TIP3 4230 TIP3 OH2 OT -0.834000 15.9994 0 + 36955 TIP3 4230 TIP3 H1 HT 0.417000 1.00800 0 + 36956 TIP3 4230 TIP3 H2 HT 0.417000 1.00800 0 + 36957 TIP3 4231 TIP3 OH2 OT -0.834000 15.9994 0 + 36958 TIP3 4231 TIP3 H1 HT 0.417000 1.00800 0 + 36959 TIP3 4231 TIP3 H2 HT 0.417000 1.00800 0 + 36960 TIP3 4232 TIP3 OH2 OT -0.834000 15.9994 0 + 36961 TIP3 4232 TIP3 H1 HT 0.417000 1.00800 0 + 36962 TIP3 4232 TIP3 H2 HT 0.417000 1.00800 0 + 36963 TIP3 4233 TIP3 OH2 OT -0.834000 15.9994 0 + 36964 TIP3 4233 TIP3 H1 HT 0.417000 1.00800 0 + 36965 TIP3 4233 TIP3 H2 HT 0.417000 1.00800 0 + 36966 TIP3 4234 TIP3 OH2 OT -0.834000 15.9994 0 + 36967 TIP3 4234 TIP3 H1 HT 0.417000 1.00800 0 + 36968 TIP3 4234 TIP3 H2 HT 0.417000 1.00800 0 + 36969 TIP3 4235 TIP3 OH2 OT -0.834000 15.9994 0 + 36970 TIP3 4235 TIP3 H1 HT 0.417000 1.00800 0 + 36971 TIP3 4235 TIP3 H2 HT 0.417000 1.00800 0 + 36972 TIP3 4236 TIP3 OH2 OT -0.834000 15.9994 0 + 36973 TIP3 4236 TIP3 H1 HT 0.417000 1.00800 0 + 36974 TIP3 4236 TIP3 H2 HT 0.417000 1.00800 0 + 36975 TIP3 4237 TIP3 OH2 OT -0.834000 15.9994 0 + 36976 TIP3 4237 TIP3 H1 HT 0.417000 1.00800 0 + 36977 TIP3 4237 TIP3 H2 HT 0.417000 1.00800 0 + 36978 TIP3 4238 TIP3 OH2 OT -0.834000 15.9994 0 + 36979 TIP3 4238 TIP3 H1 HT 0.417000 1.00800 0 + 36980 TIP3 4238 TIP3 H2 HT 0.417000 1.00800 0 + 36981 TIP3 4239 TIP3 OH2 OT -0.834000 15.9994 0 + 36982 TIP3 4239 TIP3 H1 HT 0.417000 1.00800 0 + 36983 TIP3 4239 TIP3 H2 HT 0.417000 1.00800 0 + 36984 TIP3 4240 TIP3 OH2 OT -0.834000 15.9994 0 + 36985 TIP3 4240 TIP3 H1 HT 0.417000 1.00800 0 + 36986 TIP3 4240 TIP3 H2 HT 0.417000 1.00800 0 + 36987 TIP3 4241 TIP3 OH2 OT -0.834000 15.9994 0 + 36988 TIP3 4241 TIP3 H1 HT 0.417000 1.00800 0 + 36989 TIP3 4241 TIP3 H2 HT 0.417000 1.00800 0 + 36990 TIP3 4242 TIP3 OH2 OT -0.834000 15.9994 0 + 36991 TIP3 4242 TIP3 H1 HT 0.417000 1.00800 0 + 36992 TIP3 4242 TIP3 H2 HT 0.417000 1.00800 0 + 36993 TIP3 4243 TIP3 OH2 OT -0.834000 15.9994 0 + 36994 TIP3 4243 TIP3 H1 HT 0.417000 1.00800 0 + 36995 TIP3 4243 TIP3 H2 HT 0.417000 1.00800 0 + 36996 TIP3 4244 TIP3 OH2 OT -0.834000 15.9994 0 + 36997 TIP3 4244 TIP3 H1 HT 0.417000 1.00800 0 + 36998 TIP3 4244 TIP3 H2 HT 0.417000 1.00800 0 + 36999 TIP3 4245 TIP3 OH2 OT -0.834000 15.9994 0 + 37000 TIP3 4245 TIP3 H1 HT 0.417000 1.00800 0 + 37001 TIP3 4245 TIP3 H2 HT 0.417000 1.00800 0 + 37002 TIP3 4246 TIP3 OH2 OT -0.834000 15.9994 0 + 37003 TIP3 4246 TIP3 H1 HT 0.417000 1.00800 0 + 37004 TIP3 4246 TIP3 H2 HT 0.417000 1.00800 0 + 37005 TIP3 4247 TIP3 OH2 OT -0.834000 15.9994 0 + 37006 TIP3 4247 TIP3 H1 HT 0.417000 1.00800 0 + 37007 TIP3 4247 TIP3 H2 HT 0.417000 1.00800 0 + 37008 TIP3 4248 TIP3 OH2 OT -0.834000 15.9994 0 + 37009 TIP3 4248 TIP3 H1 HT 0.417000 1.00800 0 + 37010 TIP3 4248 TIP3 H2 HT 0.417000 1.00800 0 + 37011 TIP3 4249 TIP3 OH2 OT -0.834000 15.9994 0 + 37012 TIP3 4249 TIP3 H1 HT 0.417000 1.00800 0 + 37013 TIP3 4249 TIP3 H2 HT 0.417000 1.00800 0 + 37014 TIP3 4250 TIP3 OH2 OT -0.834000 15.9994 0 + 37015 TIP3 4250 TIP3 H1 HT 0.417000 1.00800 0 + 37016 TIP3 4250 TIP3 H2 HT 0.417000 1.00800 0 + 37017 TIP3 4251 TIP3 OH2 OT -0.834000 15.9994 0 + 37018 TIP3 4251 TIP3 H1 HT 0.417000 1.00800 0 + 37019 TIP3 4251 TIP3 H2 HT 0.417000 1.00800 0 + 37020 TIP3 4252 TIP3 OH2 OT -0.834000 15.9994 0 + 37021 TIP3 4252 TIP3 H1 HT 0.417000 1.00800 0 + 37022 TIP3 4252 TIP3 H2 HT 0.417000 1.00800 0 + 37023 TIP3 4253 TIP3 OH2 OT -0.834000 15.9994 0 + 37024 TIP3 4253 TIP3 H1 HT 0.417000 1.00800 0 + 37025 TIP3 4253 TIP3 H2 HT 0.417000 1.00800 0 + 37026 TIP3 4254 TIP3 OH2 OT -0.834000 15.9994 0 + 37027 TIP3 4254 TIP3 H1 HT 0.417000 1.00800 0 + 37028 TIP3 4254 TIP3 H2 HT 0.417000 1.00800 0 + 37029 TIP3 4255 TIP3 OH2 OT -0.834000 15.9994 0 + 37030 TIP3 4255 TIP3 H1 HT 0.417000 1.00800 0 + 37031 TIP3 4255 TIP3 H2 HT 0.417000 1.00800 0 + 37032 TIP3 4256 TIP3 OH2 OT -0.834000 15.9994 0 + 37033 TIP3 4256 TIP3 H1 HT 0.417000 1.00800 0 + 37034 TIP3 4256 TIP3 H2 HT 0.417000 1.00800 0 + 37035 TIP3 4257 TIP3 OH2 OT -0.834000 15.9994 0 + 37036 TIP3 4257 TIP3 H1 HT 0.417000 1.00800 0 + 37037 TIP3 4257 TIP3 H2 HT 0.417000 1.00800 0 + 37038 TIP3 4258 TIP3 OH2 OT -0.834000 15.9994 0 + 37039 TIP3 4258 TIP3 H1 HT 0.417000 1.00800 0 + 37040 TIP3 4258 TIP3 H2 HT 0.417000 1.00800 0 + 37041 TIP3 4259 TIP3 OH2 OT -0.834000 15.9994 0 + 37042 TIP3 4259 TIP3 H1 HT 0.417000 1.00800 0 + 37043 TIP3 4259 TIP3 H2 HT 0.417000 1.00800 0 + 37044 TIP3 4260 TIP3 OH2 OT -0.834000 15.9994 0 + 37045 TIP3 4260 TIP3 H1 HT 0.417000 1.00800 0 + 37046 TIP3 4260 TIP3 H2 HT 0.417000 1.00800 0 + 37047 TIP3 4261 TIP3 OH2 OT -0.834000 15.9994 0 + 37048 TIP3 4261 TIP3 H1 HT 0.417000 1.00800 0 + 37049 TIP3 4261 TIP3 H2 HT 0.417000 1.00800 0 + 37050 TIP3 4262 TIP3 OH2 OT -0.834000 15.9994 0 + 37051 TIP3 4262 TIP3 H1 HT 0.417000 1.00800 0 + 37052 TIP3 4262 TIP3 H2 HT 0.417000 1.00800 0 + 37053 TIP3 4263 TIP3 OH2 OT -0.834000 15.9994 0 + 37054 TIP3 4263 TIP3 H1 HT 0.417000 1.00800 0 + 37055 TIP3 4263 TIP3 H2 HT 0.417000 1.00800 0 + 37056 TIP3 4264 TIP3 OH2 OT -0.834000 15.9994 0 + 37057 TIP3 4264 TIP3 H1 HT 0.417000 1.00800 0 + 37058 TIP3 4264 TIP3 H2 HT 0.417000 1.00800 0 + 37059 TIP3 4265 TIP3 OH2 OT -0.834000 15.9994 0 + 37060 TIP3 4265 TIP3 H1 HT 0.417000 1.00800 0 + 37061 TIP3 4265 TIP3 H2 HT 0.417000 1.00800 0 + 37062 TIP3 4266 TIP3 OH2 OT -0.834000 15.9994 0 + 37063 TIP3 4266 TIP3 H1 HT 0.417000 1.00800 0 + 37064 TIP3 4266 TIP3 H2 HT 0.417000 1.00800 0 + 37065 TIP3 4267 TIP3 OH2 OT -0.834000 15.9994 0 + 37066 TIP3 4267 TIP3 H1 HT 0.417000 1.00800 0 + 37067 TIP3 4267 TIP3 H2 HT 0.417000 1.00800 0 + 37068 TIP3 4268 TIP3 OH2 OT -0.834000 15.9994 0 + 37069 TIP3 4268 TIP3 H1 HT 0.417000 1.00800 0 + 37070 TIP3 4268 TIP3 H2 HT 0.417000 1.00800 0 + 37071 TIP3 4269 TIP3 OH2 OT -0.834000 15.9994 0 + 37072 TIP3 4269 TIP3 H1 HT 0.417000 1.00800 0 + 37073 TIP3 4269 TIP3 H2 HT 0.417000 1.00800 0 + 37074 TIP3 4270 TIP3 OH2 OT -0.834000 15.9994 0 + 37075 TIP3 4270 TIP3 H1 HT 0.417000 1.00800 0 + 37076 TIP3 4270 TIP3 H2 HT 0.417000 1.00800 0 + 37077 TIP3 4271 TIP3 OH2 OT -0.834000 15.9994 0 + 37078 TIP3 4271 TIP3 H1 HT 0.417000 1.00800 0 + 37079 TIP3 4271 TIP3 H2 HT 0.417000 1.00800 0 + 37080 TIP3 4272 TIP3 OH2 OT -0.834000 15.9994 0 + 37081 TIP3 4272 TIP3 H1 HT 0.417000 1.00800 0 + 37082 TIP3 4272 TIP3 H2 HT 0.417000 1.00800 0 + 37083 TIP3 4273 TIP3 OH2 OT -0.834000 15.9994 0 + 37084 TIP3 4273 TIP3 H1 HT 0.417000 1.00800 0 + 37085 TIP3 4273 TIP3 H2 HT 0.417000 1.00800 0 + 37086 TIP3 4274 TIP3 OH2 OT -0.834000 15.9994 0 + 37087 TIP3 4274 TIP3 H1 HT 0.417000 1.00800 0 + 37088 TIP3 4274 TIP3 H2 HT 0.417000 1.00800 0 + 37089 TIP3 4275 TIP3 OH2 OT -0.834000 15.9994 0 + 37090 TIP3 4275 TIP3 H1 HT 0.417000 1.00800 0 + 37091 TIP3 4275 TIP3 H2 HT 0.417000 1.00800 0 + 37092 TIP3 4276 TIP3 OH2 OT -0.834000 15.9994 0 + 37093 TIP3 4276 TIP3 H1 HT 0.417000 1.00800 0 + 37094 TIP3 4276 TIP3 H2 HT 0.417000 1.00800 0 + 37095 TIP3 4277 TIP3 OH2 OT -0.834000 15.9994 0 + 37096 TIP3 4277 TIP3 H1 HT 0.417000 1.00800 0 + 37097 TIP3 4277 TIP3 H2 HT 0.417000 1.00800 0 + 37098 TIP3 4278 TIP3 OH2 OT -0.834000 15.9994 0 + 37099 TIP3 4278 TIP3 H1 HT 0.417000 1.00800 0 + 37100 TIP3 4278 TIP3 H2 HT 0.417000 1.00800 0 + 37101 TIP3 4279 TIP3 OH2 OT -0.834000 15.9994 0 + 37102 TIP3 4279 TIP3 H1 HT 0.417000 1.00800 0 + 37103 TIP3 4279 TIP3 H2 HT 0.417000 1.00800 0 + 37104 TIP3 4280 TIP3 OH2 OT -0.834000 15.9994 0 + 37105 TIP3 4280 TIP3 H1 HT 0.417000 1.00800 0 + 37106 TIP3 4280 TIP3 H2 HT 0.417000 1.00800 0 + 37107 TIP3 4281 TIP3 OH2 OT -0.834000 15.9994 0 + 37108 TIP3 4281 TIP3 H1 HT 0.417000 1.00800 0 + 37109 TIP3 4281 TIP3 H2 HT 0.417000 1.00800 0 + 37110 TIP3 4282 TIP3 OH2 OT -0.834000 15.9994 0 + 37111 TIP3 4282 TIP3 H1 HT 0.417000 1.00800 0 + 37112 TIP3 4282 TIP3 H2 HT 0.417000 1.00800 0 + 37113 TIP3 4283 TIP3 OH2 OT -0.834000 15.9994 0 + 37114 TIP3 4283 TIP3 H1 HT 0.417000 1.00800 0 + 37115 TIP3 4283 TIP3 H2 HT 0.417000 1.00800 0 + 37116 TIP3 4284 TIP3 OH2 OT -0.834000 15.9994 0 + 37117 TIP3 4284 TIP3 H1 HT 0.417000 1.00800 0 + 37118 TIP3 4284 TIP3 H2 HT 0.417000 1.00800 0 + 37119 TIP3 4285 TIP3 OH2 OT -0.834000 15.9994 0 + 37120 TIP3 4285 TIP3 H1 HT 0.417000 1.00800 0 + 37121 TIP3 4285 TIP3 H2 HT 0.417000 1.00800 0 + 37122 TIP3 4286 TIP3 OH2 OT -0.834000 15.9994 0 + 37123 TIP3 4286 TIP3 H1 HT 0.417000 1.00800 0 + 37124 TIP3 4286 TIP3 H2 HT 0.417000 1.00800 0 + 37125 TIP3 4287 TIP3 OH2 OT -0.834000 15.9994 0 + 37126 TIP3 4287 TIP3 H1 HT 0.417000 1.00800 0 + 37127 TIP3 4287 TIP3 H2 HT 0.417000 1.00800 0 + 37128 TIP3 4288 TIP3 OH2 OT -0.834000 15.9994 0 + 37129 TIP3 4288 TIP3 H1 HT 0.417000 1.00800 0 + 37130 TIP3 4288 TIP3 H2 HT 0.417000 1.00800 0 + 37131 TIP3 4289 TIP3 OH2 OT -0.834000 15.9994 0 + 37132 TIP3 4289 TIP3 H1 HT 0.417000 1.00800 0 + 37133 TIP3 4289 TIP3 H2 HT 0.417000 1.00800 0 + 37134 TIP3 4290 TIP3 OH2 OT -0.834000 15.9994 0 + 37135 TIP3 4290 TIP3 H1 HT 0.417000 1.00800 0 + 37136 TIP3 4290 TIP3 H2 HT 0.417000 1.00800 0 + 37137 TIP3 4291 TIP3 OH2 OT -0.834000 15.9994 0 + 37138 TIP3 4291 TIP3 H1 HT 0.417000 1.00800 0 + 37139 TIP3 4291 TIP3 H2 HT 0.417000 1.00800 0 + 37140 TIP3 4292 TIP3 OH2 OT -0.834000 15.9994 0 + 37141 TIP3 4292 TIP3 H1 HT 0.417000 1.00800 0 + 37142 TIP3 4292 TIP3 H2 HT 0.417000 1.00800 0 + 37143 TIP3 4293 TIP3 OH2 OT -0.834000 15.9994 0 + 37144 TIP3 4293 TIP3 H1 HT 0.417000 1.00800 0 + 37145 TIP3 4293 TIP3 H2 HT 0.417000 1.00800 0 + 37146 TIP3 4294 TIP3 OH2 OT -0.834000 15.9994 0 + 37147 TIP3 4294 TIP3 H1 HT 0.417000 1.00800 0 + 37148 TIP3 4294 TIP3 H2 HT 0.417000 1.00800 0 + 37149 TIP3 4295 TIP3 OH2 OT -0.834000 15.9994 0 + 37150 TIP3 4295 TIP3 H1 HT 0.417000 1.00800 0 + 37151 TIP3 4295 TIP3 H2 HT 0.417000 1.00800 0 + 37152 TIP3 4296 TIP3 OH2 OT -0.834000 15.9994 0 + 37153 TIP3 4296 TIP3 H1 HT 0.417000 1.00800 0 + 37154 TIP3 4296 TIP3 H2 HT 0.417000 1.00800 0 + 37155 TIP3 4297 TIP3 OH2 OT -0.834000 15.9994 0 + 37156 TIP3 4297 TIP3 H1 HT 0.417000 1.00800 0 + 37157 TIP3 4297 TIP3 H2 HT 0.417000 1.00800 0 + 37158 TIP3 4298 TIP3 OH2 OT -0.834000 15.9994 0 + 37159 TIP3 4298 TIP3 H1 HT 0.417000 1.00800 0 + 37160 TIP3 4298 TIP3 H2 HT 0.417000 1.00800 0 + 37161 TIP3 4299 TIP3 OH2 OT -0.834000 15.9994 0 + 37162 TIP3 4299 TIP3 H1 HT 0.417000 1.00800 0 + 37163 TIP3 4299 TIP3 H2 HT 0.417000 1.00800 0 + 37164 TIP3 4300 TIP3 OH2 OT -0.834000 15.9994 0 + 37165 TIP3 4300 TIP3 H1 HT 0.417000 1.00800 0 + 37166 TIP3 4300 TIP3 H2 HT 0.417000 1.00800 0 + 37167 TIP3 4301 TIP3 OH2 OT -0.834000 15.9994 0 + 37168 TIP3 4301 TIP3 H1 HT 0.417000 1.00800 0 + 37169 TIP3 4301 TIP3 H2 HT 0.417000 1.00800 0 + 37170 TIP3 4302 TIP3 OH2 OT -0.834000 15.9994 0 + 37171 TIP3 4302 TIP3 H1 HT 0.417000 1.00800 0 + 37172 TIP3 4302 TIP3 H2 HT 0.417000 1.00800 0 + 37173 TIP3 4303 TIP3 OH2 OT -0.834000 15.9994 0 + 37174 TIP3 4303 TIP3 H1 HT 0.417000 1.00800 0 + 37175 TIP3 4303 TIP3 H2 HT 0.417000 1.00800 0 + 37176 TIP3 4304 TIP3 OH2 OT -0.834000 15.9994 0 + 37177 TIP3 4304 TIP3 H1 HT 0.417000 1.00800 0 + 37178 TIP3 4304 TIP3 H2 HT 0.417000 1.00800 0 + 37179 TIP3 4305 TIP3 OH2 OT -0.834000 15.9994 0 + 37180 TIP3 4305 TIP3 H1 HT 0.417000 1.00800 0 + 37181 TIP3 4305 TIP3 H2 HT 0.417000 1.00800 0 + 37182 TIP3 4306 TIP3 OH2 OT -0.834000 15.9994 0 + 37183 TIP3 4306 TIP3 H1 HT 0.417000 1.00800 0 + 37184 TIP3 4306 TIP3 H2 HT 0.417000 1.00800 0 + 37185 TIP3 4307 TIP3 OH2 OT -0.834000 15.9994 0 + 37186 TIP3 4307 TIP3 H1 HT 0.417000 1.00800 0 + 37187 TIP3 4307 TIP3 H2 HT 0.417000 1.00800 0 + 37188 TIP3 4308 TIP3 OH2 OT -0.834000 15.9994 0 + 37189 TIP3 4308 TIP3 H1 HT 0.417000 1.00800 0 + 37190 TIP3 4308 TIP3 H2 HT 0.417000 1.00800 0 + 37191 TIP3 4309 TIP3 OH2 OT -0.834000 15.9994 0 + 37192 TIP3 4309 TIP3 H1 HT 0.417000 1.00800 0 + 37193 TIP3 4309 TIP3 H2 HT 0.417000 1.00800 0 + 37194 TIP3 4310 TIP3 OH2 OT -0.834000 15.9994 0 + 37195 TIP3 4310 TIP3 H1 HT 0.417000 1.00800 0 + 37196 TIP3 4310 TIP3 H2 HT 0.417000 1.00800 0 + 37197 TIP3 4311 TIP3 OH2 OT -0.834000 15.9994 0 + 37198 TIP3 4311 TIP3 H1 HT 0.417000 1.00800 0 + 37199 TIP3 4311 TIP3 H2 HT 0.417000 1.00800 0 + 37200 TIP3 4312 TIP3 OH2 OT -0.834000 15.9994 0 + 37201 TIP3 4312 TIP3 H1 HT 0.417000 1.00800 0 + 37202 TIP3 4312 TIP3 H2 HT 0.417000 1.00800 0 + 37203 TIP3 4313 TIP3 OH2 OT -0.834000 15.9994 0 + 37204 TIP3 4313 TIP3 H1 HT 0.417000 1.00800 0 + 37205 TIP3 4313 TIP3 H2 HT 0.417000 1.00800 0 + 37206 TIP3 4314 TIP3 OH2 OT -0.834000 15.9994 0 + 37207 TIP3 4314 TIP3 H1 HT 0.417000 1.00800 0 + 37208 TIP3 4314 TIP3 H2 HT 0.417000 1.00800 0 + 37209 TIP3 4315 TIP3 OH2 OT -0.834000 15.9994 0 + 37210 TIP3 4315 TIP3 H1 HT 0.417000 1.00800 0 + 37211 TIP3 4315 TIP3 H2 HT 0.417000 1.00800 0 + 37212 TIP3 4316 TIP3 OH2 OT -0.834000 15.9994 0 + 37213 TIP3 4316 TIP3 H1 HT 0.417000 1.00800 0 + 37214 TIP3 4316 TIP3 H2 HT 0.417000 1.00800 0 + 37215 TIP3 4317 TIP3 OH2 OT -0.834000 15.9994 0 + 37216 TIP3 4317 TIP3 H1 HT 0.417000 1.00800 0 + 37217 TIP3 4317 TIP3 H2 HT 0.417000 1.00800 0 + 37218 TIP3 4318 TIP3 OH2 OT -0.834000 15.9994 0 + 37219 TIP3 4318 TIP3 H1 HT 0.417000 1.00800 0 + 37220 TIP3 4318 TIP3 H2 HT 0.417000 1.00800 0 + 37221 TIP3 4319 TIP3 OH2 OT -0.834000 15.9994 0 + 37222 TIP3 4319 TIP3 H1 HT 0.417000 1.00800 0 + 37223 TIP3 4319 TIP3 H2 HT 0.417000 1.00800 0 + 37224 TIP3 4320 TIP3 OH2 OT -0.834000 15.9994 0 + 37225 TIP3 4320 TIP3 H1 HT 0.417000 1.00800 0 + 37226 TIP3 4320 TIP3 H2 HT 0.417000 1.00800 0 + 37227 TIP3 4321 TIP3 OH2 OT -0.834000 15.9994 0 + 37228 TIP3 4321 TIP3 H1 HT 0.417000 1.00800 0 + 37229 TIP3 4321 TIP3 H2 HT 0.417000 1.00800 0 + 37230 TIP3 4322 TIP3 OH2 OT -0.834000 15.9994 0 + 37231 TIP3 4322 TIP3 H1 HT 0.417000 1.00800 0 + 37232 TIP3 4322 TIP3 H2 HT 0.417000 1.00800 0 + 37233 TIP3 4323 TIP3 OH2 OT -0.834000 15.9994 0 + 37234 TIP3 4323 TIP3 H1 HT 0.417000 1.00800 0 + 37235 TIP3 4323 TIP3 H2 HT 0.417000 1.00800 0 + 37236 TIP3 4324 TIP3 OH2 OT -0.834000 15.9994 0 + 37237 TIP3 4324 TIP3 H1 HT 0.417000 1.00800 0 + 37238 TIP3 4324 TIP3 H2 HT 0.417000 1.00800 0 + 37239 TIP3 4325 TIP3 OH2 OT -0.834000 15.9994 0 + 37240 TIP3 4325 TIP3 H1 HT 0.417000 1.00800 0 + 37241 TIP3 4325 TIP3 H2 HT 0.417000 1.00800 0 + 37242 TIP3 4326 TIP3 OH2 OT -0.834000 15.9994 0 + 37243 TIP3 4326 TIP3 H1 HT 0.417000 1.00800 0 + 37244 TIP3 4326 TIP3 H2 HT 0.417000 1.00800 0 + 37245 TIP3 4327 TIP3 OH2 OT -0.834000 15.9994 0 + 37246 TIP3 4327 TIP3 H1 HT 0.417000 1.00800 0 + 37247 TIP3 4327 TIP3 H2 HT 0.417000 1.00800 0 + 37248 TIP3 4328 TIP3 OH2 OT -0.834000 15.9994 0 + 37249 TIP3 4328 TIP3 H1 HT 0.417000 1.00800 0 + 37250 TIP3 4328 TIP3 H2 HT 0.417000 1.00800 0 + 37251 TIP3 4329 TIP3 OH2 OT -0.834000 15.9994 0 + 37252 TIP3 4329 TIP3 H1 HT 0.417000 1.00800 0 + 37253 TIP3 4329 TIP3 H2 HT 0.417000 1.00800 0 + 37254 TIP3 4330 TIP3 OH2 OT -0.834000 15.9994 0 + 37255 TIP3 4330 TIP3 H1 HT 0.417000 1.00800 0 + 37256 TIP3 4330 TIP3 H2 HT 0.417000 1.00800 0 + 37257 TIP3 4331 TIP3 OH2 OT -0.834000 15.9994 0 + 37258 TIP3 4331 TIP3 H1 HT 0.417000 1.00800 0 + 37259 TIP3 4331 TIP3 H2 HT 0.417000 1.00800 0 + 37260 TIP3 4332 TIP3 OH2 OT -0.834000 15.9994 0 + 37261 TIP3 4332 TIP3 H1 HT 0.417000 1.00800 0 + 37262 TIP3 4332 TIP3 H2 HT 0.417000 1.00800 0 + 37263 TIP3 4333 TIP3 OH2 OT -0.834000 15.9994 0 + 37264 TIP3 4333 TIP3 H1 HT 0.417000 1.00800 0 + 37265 TIP3 4333 TIP3 H2 HT 0.417000 1.00800 0 + 37266 TIP3 4334 TIP3 OH2 OT -0.834000 15.9994 0 + 37267 TIP3 4334 TIP3 H1 HT 0.417000 1.00800 0 + 37268 TIP3 4334 TIP3 H2 HT 0.417000 1.00800 0 + 37269 TIP3 4335 TIP3 OH2 OT -0.834000 15.9994 0 + 37270 TIP3 4335 TIP3 H1 HT 0.417000 1.00800 0 + 37271 TIP3 4335 TIP3 H2 HT 0.417000 1.00800 0 + 37272 TIP3 4336 TIP3 OH2 OT -0.834000 15.9994 0 + 37273 TIP3 4336 TIP3 H1 HT 0.417000 1.00800 0 + 37274 TIP3 4336 TIP3 H2 HT 0.417000 1.00800 0 + 37275 TIP3 4337 TIP3 OH2 OT -0.834000 15.9994 0 + 37276 TIP3 4337 TIP3 H1 HT 0.417000 1.00800 0 + 37277 TIP3 4337 TIP3 H2 HT 0.417000 1.00800 0 + 37278 TIP3 4338 TIP3 OH2 OT -0.834000 15.9994 0 + 37279 TIP3 4338 TIP3 H1 HT 0.417000 1.00800 0 + 37280 TIP3 4338 TIP3 H2 HT 0.417000 1.00800 0 + 37281 TIP3 4339 TIP3 OH2 OT -0.834000 15.9994 0 + 37282 TIP3 4339 TIP3 H1 HT 0.417000 1.00800 0 + 37283 TIP3 4339 TIP3 H2 HT 0.417000 1.00800 0 + 37284 TIP3 4340 TIP3 OH2 OT -0.834000 15.9994 0 + 37285 TIP3 4340 TIP3 H1 HT 0.417000 1.00800 0 + 37286 TIP3 4340 TIP3 H2 HT 0.417000 1.00800 0 + 37287 TIP3 4341 TIP3 OH2 OT -0.834000 15.9994 0 + 37288 TIP3 4341 TIP3 H1 HT 0.417000 1.00800 0 + 37289 TIP3 4341 TIP3 H2 HT 0.417000 1.00800 0 + 37290 TIP3 4342 TIP3 OH2 OT -0.834000 15.9994 0 + 37291 TIP3 4342 TIP3 H1 HT 0.417000 1.00800 0 + 37292 TIP3 4342 TIP3 H2 HT 0.417000 1.00800 0 + 37293 TIP3 4343 TIP3 OH2 OT -0.834000 15.9994 0 + 37294 TIP3 4343 TIP3 H1 HT 0.417000 1.00800 0 + 37295 TIP3 4343 TIP3 H2 HT 0.417000 1.00800 0 + 37296 TIP3 4344 TIP3 OH2 OT -0.834000 15.9994 0 + 37297 TIP3 4344 TIP3 H1 HT 0.417000 1.00800 0 + 37298 TIP3 4344 TIP3 H2 HT 0.417000 1.00800 0 + 37299 TIP3 4345 TIP3 OH2 OT -0.834000 15.9994 0 + 37300 TIP3 4345 TIP3 H1 HT 0.417000 1.00800 0 + 37301 TIP3 4345 TIP3 H2 HT 0.417000 1.00800 0 + 37302 TIP3 4346 TIP3 OH2 OT -0.834000 15.9994 0 + 37303 TIP3 4346 TIP3 H1 HT 0.417000 1.00800 0 + 37304 TIP3 4346 TIP3 H2 HT 0.417000 1.00800 0 + 37305 TIP3 4347 TIP3 OH2 OT -0.834000 15.9994 0 + 37306 TIP3 4347 TIP3 H1 HT 0.417000 1.00800 0 + 37307 TIP3 4347 TIP3 H2 HT 0.417000 1.00800 0 + 37308 TIP3 4348 TIP3 OH2 OT -0.834000 15.9994 0 + 37309 TIP3 4348 TIP3 H1 HT 0.417000 1.00800 0 + 37310 TIP3 4348 TIP3 H2 HT 0.417000 1.00800 0 + 37311 TIP3 4349 TIP3 OH2 OT -0.834000 15.9994 0 + 37312 TIP3 4349 TIP3 H1 HT 0.417000 1.00800 0 + 37313 TIP3 4349 TIP3 H2 HT 0.417000 1.00800 0 + 37314 TIP3 4350 TIP3 OH2 OT -0.834000 15.9994 0 + 37315 TIP3 4350 TIP3 H1 HT 0.417000 1.00800 0 + 37316 TIP3 4350 TIP3 H2 HT 0.417000 1.00800 0 + 37317 TIP3 4351 TIP3 OH2 OT -0.834000 15.9994 0 + 37318 TIP3 4351 TIP3 H1 HT 0.417000 1.00800 0 + 37319 TIP3 4351 TIP3 H2 HT 0.417000 1.00800 0 + 37320 TIP3 4352 TIP3 OH2 OT -0.834000 15.9994 0 + 37321 TIP3 4352 TIP3 H1 HT 0.417000 1.00800 0 + 37322 TIP3 4352 TIP3 H2 HT 0.417000 1.00800 0 + 37323 TIP3 4353 TIP3 OH2 OT -0.834000 15.9994 0 + 37324 TIP3 4353 TIP3 H1 HT 0.417000 1.00800 0 + 37325 TIP3 4353 TIP3 H2 HT 0.417000 1.00800 0 + 37326 TIP3 4354 TIP3 OH2 OT -0.834000 15.9994 0 + 37327 TIP3 4354 TIP3 H1 HT 0.417000 1.00800 0 + 37328 TIP3 4354 TIP3 H2 HT 0.417000 1.00800 0 + 37329 TIP3 4355 TIP3 OH2 OT -0.834000 15.9994 0 + 37330 TIP3 4355 TIP3 H1 HT 0.417000 1.00800 0 + 37331 TIP3 4355 TIP3 H2 HT 0.417000 1.00800 0 + 37332 TIP3 4356 TIP3 OH2 OT -0.834000 15.9994 0 + 37333 TIP3 4356 TIP3 H1 HT 0.417000 1.00800 0 + 37334 TIP3 4356 TIP3 H2 HT 0.417000 1.00800 0 + 37335 TIP3 4357 TIP3 OH2 OT -0.834000 15.9994 0 + 37336 TIP3 4357 TIP3 H1 HT 0.417000 1.00800 0 + 37337 TIP3 4357 TIP3 H2 HT 0.417000 1.00800 0 + 37338 TIP3 4358 TIP3 OH2 OT -0.834000 15.9994 0 + 37339 TIP3 4358 TIP3 H1 HT 0.417000 1.00800 0 + 37340 TIP3 4358 TIP3 H2 HT 0.417000 1.00800 0 + 37341 TIP3 4359 TIP3 OH2 OT -0.834000 15.9994 0 + 37342 TIP3 4359 TIP3 H1 HT 0.417000 1.00800 0 + 37343 TIP3 4359 TIP3 H2 HT 0.417000 1.00800 0 + 37344 TIP3 4360 TIP3 OH2 OT -0.834000 15.9994 0 + 37345 TIP3 4360 TIP3 H1 HT 0.417000 1.00800 0 + 37346 TIP3 4360 TIP3 H2 HT 0.417000 1.00800 0 + 37347 TIP3 4361 TIP3 OH2 OT -0.834000 15.9994 0 + 37348 TIP3 4361 TIP3 H1 HT 0.417000 1.00800 0 + 37349 TIP3 4361 TIP3 H2 HT 0.417000 1.00800 0 + 37350 TIP3 4362 TIP3 OH2 OT -0.834000 15.9994 0 + 37351 TIP3 4362 TIP3 H1 HT 0.417000 1.00800 0 + 37352 TIP3 4362 TIP3 H2 HT 0.417000 1.00800 0 + 37353 TIP3 4363 TIP3 OH2 OT -0.834000 15.9994 0 + 37354 TIP3 4363 TIP3 H1 HT 0.417000 1.00800 0 + 37355 TIP3 4363 TIP3 H2 HT 0.417000 1.00800 0 + 37356 TIP3 4364 TIP3 OH2 OT -0.834000 15.9994 0 + 37357 TIP3 4364 TIP3 H1 HT 0.417000 1.00800 0 + 37358 TIP3 4364 TIP3 H2 HT 0.417000 1.00800 0 + 37359 TIP3 4365 TIP3 OH2 OT -0.834000 15.9994 0 + 37360 TIP3 4365 TIP3 H1 HT 0.417000 1.00800 0 + 37361 TIP3 4365 TIP3 H2 HT 0.417000 1.00800 0 + 37362 TIP3 4366 TIP3 OH2 OT -0.834000 15.9994 0 + 37363 TIP3 4366 TIP3 H1 HT 0.417000 1.00800 0 + 37364 TIP3 4366 TIP3 H2 HT 0.417000 1.00800 0 + 37365 TIP3 4367 TIP3 OH2 OT -0.834000 15.9994 0 + 37366 TIP3 4367 TIP3 H1 HT 0.417000 1.00800 0 + 37367 TIP3 4367 TIP3 H2 HT 0.417000 1.00800 0 + 37368 TIP3 4368 TIP3 OH2 OT -0.834000 15.9994 0 + 37369 TIP3 4368 TIP3 H1 HT 0.417000 1.00800 0 + 37370 TIP3 4368 TIP3 H2 HT 0.417000 1.00800 0 + 37371 TIP3 4369 TIP3 OH2 OT -0.834000 15.9994 0 + 37372 TIP3 4369 TIP3 H1 HT 0.417000 1.00800 0 + 37373 TIP3 4369 TIP3 H2 HT 0.417000 1.00800 0 + 37374 TIP3 4370 TIP3 OH2 OT -0.834000 15.9994 0 + 37375 TIP3 4370 TIP3 H1 HT 0.417000 1.00800 0 + 37376 TIP3 4370 TIP3 H2 HT 0.417000 1.00800 0 + 37377 TIP3 4371 TIP3 OH2 OT -0.834000 15.9994 0 + 37378 TIP3 4371 TIP3 H1 HT 0.417000 1.00800 0 + 37379 TIP3 4371 TIP3 H2 HT 0.417000 1.00800 0 + 37380 TIP3 4372 TIP3 OH2 OT -0.834000 15.9994 0 + 37381 TIP3 4372 TIP3 H1 HT 0.417000 1.00800 0 + 37382 TIP3 4372 TIP3 H2 HT 0.417000 1.00800 0 + 37383 TIP3 4373 TIP3 OH2 OT -0.834000 15.9994 0 + 37384 TIP3 4373 TIP3 H1 HT 0.417000 1.00800 0 + 37385 TIP3 4373 TIP3 H2 HT 0.417000 1.00800 0 + 37386 TIP3 4374 TIP3 OH2 OT -0.834000 15.9994 0 + 37387 TIP3 4374 TIP3 H1 HT 0.417000 1.00800 0 + 37388 TIP3 4374 TIP3 H2 HT 0.417000 1.00800 0 + 37389 TIP3 4375 TIP3 OH2 OT -0.834000 15.9994 0 + 37390 TIP3 4375 TIP3 H1 HT 0.417000 1.00800 0 + 37391 TIP3 4375 TIP3 H2 HT 0.417000 1.00800 0 + 37392 TIP3 4376 TIP3 OH2 OT -0.834000 15.9994 0 + 37393 TIP3 4376 TIP3 H1 HT 0.417000 1.00800 0 + 37394 TIP3 4376 TIP3 H2 HT 0.417000 1.00800 0 + 37395 TIP3 4377 TIP3 OH2 OT -0.834000 15.9994 0 + 37396 TIP3 4377 TIP3 H1 HT 0.417000 1.00800 0 + 37397 TIP3 4377 TIP3 H2 HT 0.417000 1.00800 0 + 37398 TIP3 4378 TIP3 OH2 OT -0.834000 15.9994 0 + 37399 TIP3 4378 TIP3 H1 HT 0.417000 1.00800 0 + 37400 TIP3 4378 TIP3 H2 HT 0.417000 1.00800 0 + 37401 TIP3 4379 TIP3 OH2 OT -0.834000 15.9994 0 + 37402 TIP3 4379 TIP3 H1 HT 0.417000 1.00800 0 + 37403 TIP3 4379 TIP3 H2 HT 0.417000 1.00800 0 + 37404 TIP3 4380 TIP3 OH2 OT -0.834000 15.9994 0 + 37405 TIP3 4380 TIP3 H1 HT 0.417000 1.00800 0 + 37406 TIP3 4380 TIP3 H2 HT 0.417000 1.00800 0 + 37407 TIP3 4381 TIP3 OH2 OT -0.834000 15.9994 0 + 37408 TIP3 4381 TIP3 H1 HT 0.417000 1.00800 0 + 37409 TIP3 4381 TIP3 H2 HT 0.417000 1.00800 0 + 37410 TIP3 4382 TIP3 OH2 OT -0.834000 15.9994 0 + 37411 TIP3 4382 TIP3 H1 HT 0.417000 1.00800 0 + 37412 TIP3 4382 TIP3 H2 HT 0.417000 1.00800 0 + 37413 TIP3 4383 TIP3 OH2 OT -0.834000 15.9994 0 + 37414 TIP3 4383 TIP3 H1 HT 0.417000 1.00800 0 + 37415 TIP3 4383 TIP3 H2 HT 0.417000 1.00800 0 + 37416 TIP3 4384 TIP3 OH2 OT -0.834000 15.9994 0 + 37417 TIP3 4384 TIP3 H1 HT 0.417000 1.00800 0 + 37418 TIP3 4384 TIP3 H2 HT 0.417000 1.00800 0 + 37419 TIP3 4385 TIP3 OH2 OT -0.834000 15.9994 0 + 37420 TIP3 4385 TIP3 H1 HT 0.417000 1.00800 0 + 37421 TIP3 4385 TIP3 H2 HT 0.417000 1.00800 0 + 37422 TIP3 4386 TIP3 OH2 OT -0.834000 15.9994 0 + 37423 TIP3 4386 TIP3 H1 HT 0.417000 1.00800 0 + 37424 TIP3 4386 TIP3 H2 HT 0.417000 1.00800 0 + 37425 TIP3 4387 TIP3 OH2 OT -0.834000 15.9994 0 + 37426 TIP3 4387 TIP3 H1 HT 0.417000 1.00800 0 + 37427 TIP3 4387 TIP3 H2 HT 0.417000 1.00800 0 + 37428 TIP3 4388 TIP3 OH2 OT -0.834000 15.9994 0 + 37429 TIP3 4388 TIP3 H1 HT 0.417000 1.00800 0 + 37430 TIP3 4388 TIP3 H2 HT 0.417000 1.00800 0 + 37431 TIP3 4389 TIP3 OH2 OT -0.834000 15.9994 0 + 37432 TIP3 4389 TIP3 H1 HT 0.417000 1.00800 0 + 37433 TIP3 4389 TIP3 H2 HT 0.417000 1.00800 0 + 37434 TIP3 4390 TIP3 OH2 OT -0.834000 15.9994 0 + 37435 TIP3 4390 TIP3 H1 HT 0.417000 1.00800 0 + 37436 TIP3 4390 TIP3 H2 HT 0.417000 1.00800 0 + 37437 TIP3 4391 TIP3 OH2 OT -0.834000 15.9994 0 + 37438 TIP3 4391 TIP3 H1 HT 0.417000 1.00800 0 + 37439 TIP3 4391 TIP3 H2 HT 0.417000 1.00800 0 + 37440 TIP3 4392 TIP3 OH2 OT -0.834000 15.9994 0 + 37441 TIP3 4392 TIP3 H1 HT 0.417000 1.00800 0 + 37442 TIP3 4392 TIP3 H2 HT 0.417000 1.00800 0 + 37443 TIP3 4393 TIP3 OH2 OT -0.834000 15.9994 0 + 37444 TIP3 4393 TIP3 H1 HT 0.417000 1.00800 0 + 37445 TIP3 4393 TIP3 H2 HT 0.417000 1.00800 0 + 37446 TIP3 4394 TIP3 OH2 OT -0.834000 15.9994 0 + 37447 TIP3 4394 TIP3 H1 HT 0.417000 1.00800 0 + 37448 TIP3 4394 TIP3 H2 HT 0.417000 1.00800 0 + 37449 TIP3 4395 TIP3 OH2 OT -0.834000 15.9994 0 + 37450 TIP3 4395 TIP3 H1 HT 0.417000 1.00800 0 + 37451 TIP3 4395 TIP3 H2 HT 0.417000 1.00800 0 + 37452 TIP3 4396 TIP3 OH2 OT -0.834000 15.9994 0 + 37453 TIP3 4396 TIP3 H1 HT 0.417000 1.00800 0 + 37454 TIP3 4396 TIP3 H2 HT 0.417000 1.00800 0 + 37455 TIP3 4397 TIP3 OH2 OT -0.834000 15.9994 0 + 37456 TIP3 4397 TIP3 H1 HT 0.417000 1.00800 0 + 37457 TIP3 4397 TIP3 H2 HT 0.417000 1.00800 0 + 37458 TIP3 4398 TIP3 OH2 OT -0.834000 15.9994 0 + 37459 TIP3 4398 TIP3 H1 HT 0.417000 1.00800 0 + 37460 TIP3 4398 TIP3 H2 HT 0.417000 1.00800 0 + 37461 TIP3 4399 TIP3 OH2 OT -0.834000 15.9994 0 + 37462 TIP3 4399 TIP3 H1 HT 0.417000 1.00800 0 + 37463 TIP3 4399 TIP3 H2 HT 0.417000 1.00800 0 + 37464 TIP3 4400 TIP3 OH2 OT -0.834000 15.9994 0 + 37465 TIP3 4400 TIP3 H1 HT 0.417000 1.00800 0 + 37466 TIP3 4400 TIP3 H2 HT 0.417000 1.00800 0 + 37467 TIP3 4401 TIP3 OH2 OT -0.834000 15.9994 0 + 37468 TIP3 4401 TIP3 H1 HT 0.417000 1.00800 0 + 37469 TIP3 4401 TIP3 H2 HT 0.417000 1.00800 0 + 37470 TIP3 4402 TIP3 OH2 OT -0.834000 15.9994 0 + 37471 TIP3 4402 TIP3 H1 HT 0.417000 1.00800 0 + 37472 TIP3 4402 TIP3 H2 HT 0.417000 1.00800 0 + 37473 TIP3 4403 TIP3 OH2 OT -0.834000 15.9994 0 + 37474 TIP3 4403 TIP3 H1 HT 0.417000 1.00800 0 + 37475 TIP3 4403 TIP3 H2 HT 0.417000 1.00800 0 + 37476 TIP3 4404 TIP3 OH2 OT -0.834000 15.9994 0 + 37477 TIP3 4404 TIP3 H1 HT 0.417000 1.00800 0 + 37478 TIP3 4404 TIP3 H2 HT 0.417000 1.00800 0 + 37479 TIP3 4405 TIP3 OH2 OT -0.834000 15.9994 0 + 37480 TIP3 4405 TIP3 H1 HT 0.417000 1.00800 0 + 37481 TIP3 4405 TIP3 H2 HT 0.417000 1.00800 0 + 37482 TIP3 4406 TIP3 OH2 OT -0.834000 15.9994 0 + 37483 TIP3 4406 TIP3 H1 HT 0.417000 1.00800 0 + 37484 TIP3 4406 TIP3 H2 HT 0.417000 1.00800 0 + 37485 TIP3 4407 TIP3 OH2 OT -0.834000 15.9994 0 + 37486 TIP3 4407 TIP3 H1 HT 0.417000 1.00800 0 + 37487 TIP3 4407 TIP3 H2 HT 0.417000 1.00800 0 + 37488 TIP3 4408 TIP3 OH2 OT -0.834000 15.9994 0 + 37489 TIP3 4408 TIP3 H1 HT 0.417000 1.00800 0 + 37490 TIP3 4408 TIP3 H2 HT 0.417000 1.00800 0 + 37491 TIP3 4409 TIP3 OH2 OT -0.834000 15.9994 0 + 37492 TIP3 4409 TIP3 H1 HT 0.417000 1.00800 0 + 37493 TIP3 4409 TIP3 H2 HT 0.417000 1.00800 0 + 37494 TIP3 4410 TIP3 OH2 OT -0.834000 15.9994 0 + 37495 TIP3 4410 TIP3 H1 HT 0.417000 1.00800 0 + 37496 TIP3 4410 TIP3 H2 HT 0.417000 1.00800 0 + 37497 TIP3 4411 TIP3 OH2 OT -0.834000 15.9994 0 + 37498 TIP3 4411 TIP3 H1 HT 0.417000 1.00800 0 + 37499 TIP3 4411 TIP3 H2 HT 0.417000 1.00800 0 + 37500 TIP3 4412 TIP3 OH2 OT -0.834000 15.9994 0 + 37501 TIP3 4412 TIP3 H1 HT 0.417000 1.00800 0 + 37502 TIP3 4412 TIP3 H2 HT 0.417000 1.00800 0 + 37503 TIP3 4413 TIP3 OH2 OT -0.834000 15.9994 0 + 37504 TIP3 4413 TIP3 H1 HT 0.417000 1.00800 0 + 37505 TIP3 4413 TIP3 H2 HT 0.417000 1.00800 0 + 37506 TIP3 4414 TIP3 OH2 OT -0.834000 15.9994 0 + 37507 TIP3 4414 TIP3 H1 HT 0.417000 1.00800 0 + 37508 TIP3 4414 TIP3 H2 HT 0.417000 1.00800 0 + 37509 TIP3 4415 TIP3 OH2 OT -0.834000 15.9994 0 + 37510 TIP3 4415 TIP3 H1 HT 0.417000 1.00800 0 + 37511 TIP3 4415 TIP3 H2 HT 0.417000 1.00800 0 + 37512 TIP3 4416 TIP3 OH2 OT -0.834000 15.9994 0 + 37513 TIP3 4416 TIP3 H1 HT 0.417000 1.00800 0 + 37514 TIP3 4416 TIP3 H2 HT 0.417000 1.00800 0 + 37515 TIP3 4417 TIP3 OH2 OT -0.834000 15.9994 0 + 37516 TIP3 4417 TIP3 H1 HT 0.417000 1.00800 0 + 37517 TIP3 4417 TIP3 H2 HT 0.417000 1.00800 0 + 37518 TIP3 4418 TIP3 OH2 OT -0.834000 15.9994 0 + 37519 TIP3 4418 TIP3 H1 HT 0.417000 1.00800 0 + 37520 TIP3 4418 TIP3 H2 HT 0.417000 1.00800 0 + 37521 TIP3 4419 TIP3 OH2 OT -0.834000 15.9994 0 + 37522 TIP3 4419 TIP3 H1 HT 0.417000 1.00800 0 + 37523 TIP3 4419 TIP3 H2 HT 0.417000 1.00800 0 + 37524 TIP3 4420 TIP3 OH2 OT -0.834000 15.9994 0 + 37525 TIP3 4420 TIP3 H1 HT 0.417000 1.00800 0 + 37526 TIP3 4420 TIP3 H2 HT 0.417000 1.00800 0 + 37527 TIP3 4421 TIP3 OH2 OT -0.834000 15.9994 0 + 37528 TIP3 4421 TIP3 H1 HT 0.417000 1.00800 0 + 37529 TIP3 4421 TIP3 H2 HT 0.417000 1.00800 0 + 37530 TIP3 4422 TIP3 OH2 OT -0.834000 15.9994 0 + 37531 TIP3 4422 TIP3 H1 HT 0.417000 1.00800 0 + 37532 TIP3 4422 TIP3 H2 HT 0.417000 1.00800 0 + 37533 TIP3 4423 TIP3 OH2 OT -0.834000 15.9994 0 + 37534 TIP3 4423 TIP3 H1 HT 0.417000 1.00800 0 + 37535 TIP3 4423 TIP3 H2 HT 0.417000 1.00800 0 + 37536 TIP3 4424 TIP3 OH2 OT -0.834000 15.9994 0 + 37537 TIP3 4424 TIP3 H1 HT 0.417000 1.00800 0 + 37538 TIP3 4424 TIP3 H2 HT 0.417000 1.00800 0 + 37539 TIP3 4425 TIP3 OH2 OT -0.834000 15.9994 0 + 37540 TIP3 4425 TIP3 H1 HT 0.417000 1.00800 0 + 37541 TIP3 4425 TIP3 H2 HT 0.417000 1.00800 0 + 37542 TIP3 4426 TIP3 OH2 OT -0.834000 15.9994 0 + 37543 TIP3 4426 TIP3 H1 HT 0.417000 1.00800 0 + 37544 TIP3 4426 TIP3 H2 HT 0.417000 1.00800 0 + 37545 TIP3 4427 TIP3 OH2 OT -0.834000 15.9994 0 + 37546 TIP3 4427 TIP3 H1 HT 0.417000 1.00800 0 + 37547 TIP3 4427 TIP3 H2 HT 0.417000 1.00800 0 + 37548 TIP3 4428 TIP3 OH2 OT -0.834000 15.9994 0 + 37549 TIP3 4428 TIP3 H1 HT 0.417000 1.00800 0 + 37550 TIP3 4428 TIP3 H2 HT 0.417000 1.00800 0 + 37551 TIP3 4429 TIP3 OH2 OT -0.834000 15.9994 0 + 37552 TIP3 4429 TIP3 H1 HT 0.417000 1.00800 0 + 37553 TIP3 4429 TIP3 H2 HT 0.417000 1.00800 0 + 37554 TIP3 4430 TIP3 OH2 OT -0.834000 15.9994 0 + 37555 TIP3 4430 TIP3 H1 HT 0.417000 1.00800 0 + 37556 TIP3 4430 TIP3 H2 HT 0.417000 1.00800 0 + 37557 TIP3 4431 TIP3 OH2 OT -0.834000 15.9994 0 + 37558 TIP3 4431 TIP3 H1 HT 0.417000 1.00800 0 + 37559 TIP3 4431 TIP3 H2 HT 0.417000 1.00800 0 + 37560 TIP3 4432 TIP3 OH2 OT -0.834000 15.9994 0 + 37561 TIP3 4432 TIP3 H1 HT 0.417000 1.00800 0 + 37562 TIP3 4432 TIP3 H2 HT 0.417000 1.00800 0 + 37563 TIP3 4433 TIP3 OH2 OT -0.834000 15.9994 0 + 37564 TIP3 4433 TIP3 H1 HT 0.417000 1.00800 0 + 37565 TIP3 4433 TIP3 H2 HT 0.417000 1.00800 0 + 37566 TIP3 4434 TIP3 OH2 OT -0.834000 15.9994 0 + 37567 TIP3 4434 TIP3 H1 HT 0.417000 1.00800 0 + 37568 TIP3 4434 TIP3 H2 HT 0.417000 1.00800 0 + 37569 TIP3 4435 TIP3 OH2 OT -0.834000 15.9994 0 + 37570 TIP3 4435 TIP3 H1 HT 0.417000 1.00800 0 + 37571 TIP3 4435 TIP3 H2 HT 0.417000 1.00800 0 + 37572 TIP3 4436 TIP3 OH2 OT -0.834000 15.9994 0 + 37573 TIP3 4436 TIP3 H1 HT 0.417000 1.00800 0 + 37574 TIP3 4436 TIP3 H2 HT 0.417000 1.00800 0 + 37575 TIP3 4437 TIP3 OH2 OT -0.834000 15.9994 0 + 37576 TIP3 4437 TIP3 H1 HT 0.417000 1.00800 0 + 37577 TIP3 4437 TIP3 H2 HT 0.417000 1.00800 0 + 37578 TIP3 4438 TIP3 OH2 OT -0.834000 15.9994 0 + 37579 TIP3 4438 TIP3 H1 HT 0.417000 1.00800 0 + 37580 TIP3 4438 TIP3 H2 HT 0.417000 1.00800 0 + 37581 TIP3 4439 TIP3 OH2 OT -0.834000 15.9994 0 + 37582 TIP3 4439 TIP3 H1 HT 0.417000 1.00800 0 + 37583 TIP3 4439 TIP3 H2 HT 0.417000 1.00800 0 + 37584 TIP3 4440 TIP3 OH2 OT -0.834000 15.9994 0 + 37585 TIP3 4440 TIP3 H1 HT 0.417000 1.00800 0 + 37586 TIP3 4440 TIP3 H2 HT 0.417000 1.00800 0 + 37587 TIP3 4441 TIP3 OH2 OT -0.834000 15.9994 0 + 37588 TIP3 4441 TIP3 H1 HT 0.417000 1.00800 0 + 37589 TIP3 4441 TIP3 H2 HT 0.417000 1.00800 0 + 37590 TIP3 4442 TIP3 OH2 OT -0.834000 15.9994 0 + 37591 TIP3 4442 TIP3 H1 HT 0.417000 1.00800 0 + 37592 TIP3 4442 TIP3 H2 HT 0.417000 1.00800 0 + 37593 TIP3 4443 TIP3 OH2 OT -0.834000 15.9994 0 + 37594 TIP3 4443 TIP3 H1 HT 0.417000 1.00800 0 + 37595 TIP3 4443 TIP3 H2 HT 0.417000 1.00800 0 + 37596 TIP3 4444 TIP3 OH2 OT -0.834000 15.9994 0 + 37597 TIP3 4444 TIP3 H1 HT 0.417000 1.00800 0 + 37598 TIP3 4444 TIP3 H2 HT 0.417000 1.00800 0 + 37599 TIP3 4445 TIP3 OH2 OT -0.834000 15.9994 0 + 37600 TIP3 4445 TIP3 H1 HT 0.417000 1.00800 0 + 37601 TIP3 4445 TIP3 H2 HT 0.417000 1.00800 0 + 37602 TIP3 4446 TIP3 OH2 OT -0.834000 15.9994 0 + 37603 TIP3 4446 TIP3 H1 HT 0.417000 1.00800 0 + 37604 TIP3 4446 TIP3 H2 HT 0.417000 1.00800 0 + 37605 TIP3 4447 TIP3 OH2 OT -0.834000 15.9994 0 + 37606 TIP3 4447 TIP3 H1 HT 0.417000 1.00800 0 + 37607 TIP3 4447 TIP3 H2 HT 0.417000 1.00800 0 + 37608 TIP3 4448 TIP3 OH2 OT -0.834000 15.9994 0 + 37609 TIP3 4448 TIP3 H1 HT 0.417000 1.00800 0 + 37610 TIP3 4448 TIP3 H2 HT 0.417000 1.00800 0 + 37611 TIP3 4449 TIP3 OH2 OT -0.834000 15.9994 0 + 37612 TIP3 4449 TIP3 H1 HT 0.417000 1.00800 0 + 37613 TIP3 4449 TIP3 H2 HT 0.417000 1.00800 0 + 37614 TIP3 4450 TIP3 OH2 OT -0.834000 15.9994 0 + 37615 TIP3 4450 TIP3 H1 HT 0.417000 1.00800 0 + 37616 TIP3 4450 TIP3 H2 HT 0.417000 1.00800 0 + 37617 TIP3 4451 TIP3 OH2 OT -0.834000 15.9994 0 + 37618 TIP3 4451 TIP3 H1 HT 0.417000 1.00800 0 + 37619 TIP3 4451 TIP3 H2 HT 0.417000 1.00800 0 + 37620 TIP3 4452 TIP3 OH2 OT -0.834000 15.9994 0 + 37621 TIP3 4452 TIP3 H1 HT 0.417000 1.00800 0 + 37622 TIP3 4452 TIP3 H2 HT 0.417000 1.00800 0 + 37623 TIP3 4453 TIP3 OH2 OT -0.834000 15.9994 0 + 37624 TIP3 4453 TIP3 H1 HT 0.417000 1.00800 0 + 37625 TIP3 4453 TIP3 H2 HT 0.417000 1.00800 0 + 37626 TIP3 4454 TIP3 OH2 OT -0.834000 15.9994 0 + 37627 TIP3 4454 TIP3 H1 HT 0.417000 1.00800 0 + 37628 TIP3 4454 TIP3 H2 HT 0.417000 1.00800 0 + 37629 TIP3 4455 TIP3 OH2 OT -0.834000 15.9994 0 + 37630 TIP3 4455 TIP3 H1 HT 0.417000 1.00800 0 + 37631 TIP3 4455 TIP3 H2 HT 0.417000 1.00800 0 + 37632 TIP3 4456 TIP3 OH2 OT -0.834000 15.9994 0 + 37633 TIP3 4456 TIP3 H1 HT 0.417000 1.00800 0 + 37634 TIP3 4456 TIP3 H2 HT 0.417000 1.00800 0 + 37635 TIP3 4457 TIP3 OH2 OT -0.834000 15.9994 0 + 37636 TIP3 4457 TIP3 H1 HT 0.417000 1.00800 0 + 37637 TIP3 4457 TIP3 H2 HT 0.417000 1.00800 0 + 37638 TIP3 4458 TIP3 OH2 OT -0.834000 15.9994 0 + 37639 TIP3 4458 TIP3 H1 HT 0.417000 1.00800 0 + 37640 TIP3 4458 TIP3 H2 HT 0.417000 1.00800 0 + 37641 TIP3 4459 TIP3 OH2 OT -0.834000 15.9994 0 + 37642 TIP3 4459 TIP3 H1 HT 0.417000 1.00800 0 + 37643 TIP3 4459 TIP3 H2 HT 0.417000 1.00800 0 + 37644 TIP3 4460 TIP3 OH2 OT -0.834000 15.9994 0 + 37645 TIP3 4460 TIP3 H1 HT 0.417000 1.00800 0 + 37646 TIP3 4460 TIP3 H2 HT 0.417000 1.00800 0 + 37647 TIP3 4461 TIP3 OH2 OT -0.834000 15.9994 0 + 37648 TIP3 4461 TIP3 H1 HT 0.417000 1.00800 0 + 37649 TIP3 4461 TIP3 H2 HT 0.417000 1.00800 0 + 37650 TIP3 4462 TIP3 OH2 OT -0.834000 15.9994 0 + 37651 TIP3 4462 TIP3 H1 HT 0.417000 1.00800 0 + 37652 TIP3 4462 TIP3 H2 HT 0.417000 1.00800 0 + 37653 TIP3 4463 TIP3 OH2 OT -0.834000 15.9994 0 + 37654 TIP3 4463 TIP3 H1 HT 0.417000 1.00800 0 + 37655 TIP3 4463 TIP3 H2 HT 0.417000 1.00800 0 + 37656 TIP3 4464 TIP3 OH2 OT -0.834000 15.9994 0 + 37657 TIP3 4464 TIP3 H1 HT 0.417000 1.00800 0 + 37658 TIP3 4464 TIP3 H2 HT 0.417000 1.00800 0 + 37659 TIP3 4465 TIP3 OH2 OT -0.834000 15.9994 0 + 37660 TIP3 4465 TIP3 H1 HT 0.417000 1.00800 0 + 37661 TIP3 4465 TIP3 H2 HT 0.417000 1.00800 0 + 37662 TIP3 4466 TIP3 OH2 OT -0.834000 15.9994 0 + 37663 TIP3 4466 TIP3 H1 HT 0.417000 1.00800 0 + 37664 TIP3 4466 TIP3 H2 HT 0.417000 1.00800 0 + 37665 TIP3 4467 TIP3 OH2 OT -0.834000 15.9994 0 + 37666 TIP3 4467 TIP3 H1 HT 0.417000 1.00800 0 + 37667 TIP3 4467 TIP3 H2 HT 0.417000 1.00800 0 + 37668 TIP3 4468 TIP3 OH2 OT -0.834000 15.9994 0 + 37669 TIP3 4468 TIP3 H1 HT 0.417000 1.00800 0 + 37670 TIP3 4468 TIP3 H2 HT 0.417000 1.00800 0 + 37671 TIP3 4469 TIP3 OH2 OT -0.834000 15.9994 0 + 37672 TIP3 4469 TIP3 H1 HT 0.417000 1.00800 0 + 37673 TIP3 4469 TIP3 H2 HT 0.417000 1.00800 0 + 37674 TIP3 4470 TIP3 OH2 OT -0.834000 15.9994 0 + 37675 TIP3 4470 TIP3 H1 HT 0.417000 1.00800 0 + 37676 TIP3 4470 TIP3 H2 HT 0.417000 1.00800 0 + 37677 TIP3 4471 TIP3 OH2 OT -0.834000 15.9994 0 + 37678 TIP3 4471 TIP3 H1 HT 0.417000 1.00800 0 + 37679 TIP3 4471 TIP3 H2 HT 0.417000 1.00800 0 + 37680 TIP3 4472 TIP3 OH2 OT -0.834000 15.9994 0 + 37681 TIP3 4472 TIP3 H1 HT 0.417000 1.00800 0 + 37682 TIP3 4472 TIP3 H2 HT 0.417000 1.00800 0 + 37683 TIP3 4473 TIP3 OH2 OT -0.834000 15.9994 0 + 37684 TIP3 4473 TIP3 H1 HT 0.417000 1.00800 0 + 37685 TIP3 4473 TIP3 H2 HT 0.417000 1.00800 0 + 37686 TIP3 4474 TIP3 OH2 OT -0.834000 15.9994 0 + 37687 TIP3 4474 TIP3 H1 HT 0.417000 1.00800 0 + 37688 TIP3 4474 TIP3 H2 HT 0.417000 1.00800 0 + 37689 TIP3 4475 TIP3 OH2 OT -0.834000 15.9994 0 + 37690 TIP3 4475 TIP3 H1 HT 0.417000 1.00800 0 + 37691 TIP3 4475 TIP3 H2 HT 0.417000 1.00800 0 + 37692 TIP3 4476 TIP3 OH2 OT -0.834000 15.9994 0 + 37693 TIP3 4476 TIP3 H1 HT 0.417000 1.00800 0 + 37694 TIP3 4476 TIP3 H2 HT 0.417000 1.00800 0 + 37695 TIP3 4477 TIP3 OH2 OT -0.834000 15.9994 0 + 37696 TIP3 4477 TIP3 H1 HT 0.417000 1.00800 0 + 37697 TIP3 4477 TIP3 H2 HT 0.417000 1.00800 0 + 37698 TIP3 4478 TIP3 OH2 OT -0.834000 15.9994 0 + 37699 TIP3 4478 TIP3 H1 HT 0.417000 1.00800 0 + 37700 TIP3 4478 TIP3 H2 HT 0.417000 1.00800 0 + 37701 TIP3 4479 TIP3 OH2 OT -0.834000 15.9994 0 + 37702 TIP3 4479 TIP3 H1 HT 0.417000 1.00800 0 + 37703 TIP3 4479 TIP3 H2 HT 0.417000 1.00800 0 + 37704 TIP3 4480 TIP3 OH2 OT -0.834000 15.9994 0 + 37705 TIP3 4480 TIP3 H1 HT 0.417000 1.00800 0 + 37706 TIP3 4480 TIP3 H2 HT 0.417000 1.00800 0 + 37707 TIP3 4481 TIP3 OH2 OT -0.834000 15.9994 0 + 37708 TIP3 4481 TIP3 H1 HT 0.417000 1.00800 0 + 37709 TIP3 4481 TIP3 H2 HT 0.417000 1.00800 0 + 37710 TIP3 4482 TIP3 OH2 OT -0.834000 15.9994 0 + 37711 TIP3 4482 TIP3 H1 HT 0.417000 1.00800 0 + 37712 TIP3 4482 TIP3 H2 HT 0.417000 1.00800 0 + 37713 TIP3 4483 TIP3 OH2 OT -0.834000 15.9994 0 + 37714 TIP3 4483 TIP3 H1 HT 0.417000 1.00800 0 + 37715 TIP3 4483 TIP3 H2 HT 0.417000 1.00800 0 + 37716 TIP3 4484 TIP3 OH2 OT -0.834000 15.9994 0 + 37717 TIP3 4484 TIP3 H1 HT 0.417000 1.00800 0 + 37718 TIP3 4484 TIP3 H2 HT 0.417000 1.00800 0 + 37719 TIP3 4485 TIP3 OH2 OT -0.834000 15.9994 0 + 37720 TIP3 4485 TIP3 H1 HT 0.417000 1.00800 0 + 37721 TIP3 4485 TIP3 H2 HT 0.417000 1.00800 0 + 37722 TIP3 4486 TIP3 OH2 OT -0.834000 15.9994 0 + 37723 TIP3 4486 TIP3 H1 HT 0.417000 1.00800 0 + 37724 TIP3 4486 TIP3 H2 HT 0.417000 1.00800 0 + 37725 TIP3 4487 TIP3 OH2 OT -0.834000 15.9994 0 + 37726 TIP3 4487 TIP3 H1 HT 0.417000 1.00800 0 + 37727 TIP3 4487 TIP3 H2 HT 0.417000 1.00800 0 + 37728 TIP3 4488 TIP3 OH2 OT -0.834000 15.9994 0 + 37729 TIP3 4488 TIP3 H1 HT 0.417000 1.00800 0 + 37730 TIP3 4488 TIP3 H2 HT 0.417000 1.00800 0 + 37731 TIP3 4489 TIP3 OH2 OT -0.834000 15.9994 0 + 37732 TIP3 4489 TIP3 H1 HT 0.417000 1.00800 0 + 37733 TIP3 4489 TIP3 H2 HT 0.417000 1.00800 0 + 37734 TIP3 4490 TIP3 OH2 OT -0.834000 15.9994 0 + 37735 TIP3 4490 TIP3 H1 HT 0.417000 1.00800 0 + 37736 TIP3 4490 TIP3 H2 HT 0.417000 1.00800 0 + 37737 TIP3 4491 TIP3 OH2 OT -0.834000 15.9994 0 + 37738 TIP3 4491 TIP3 H1 HT 0.417000 1.00800 0 + 37739 TIP3 4491 TIP3 H2 HT 0.417000 1.00800 0 + 37740 TIP3 4492 TIP3 OH2 OT -0.834000 15.9994 0 + 37741 TIP3 4492 TIP3 H1 HT 0.417000 1.00800 0 + 37742 TIP3 4492 TIP3 H2 HT 0.417000 1.00800 0 + 37743 TIP3 4493 TIP3 OH2 OT -0.834000 15.9994 0 + 37744 TIP3 4493 TIP3 H1 HT 0.417000 1.00800 0 + 37745 TIP3 4493 TIP3 H2 HT 0.417000 1.00800 0 + 37746 TIP3 4494 TIP3 OH2 OT -0.834000 15.9994 0 + 37747 TIP3 4494 TIP3 H1 HT 0.417000 1.00800 0 + 37748 TIP3 4494 TIP3 H2 HT 0.417000 1.00800 0 + 37749 TIP3 4495 TIP3 OH2 OT -0.834000 15.9994 0 + 37750 TIP3 4495 TIP3 H1 HT 0.417000 1.00800 0 + 37751 TIP3 4495 TIP3 H2 HT 0.417000 1.00800 0 + 37752 TIP3 4496 TIP3 OH2 OT -0.834000 15.9994 0 + 37753 TIP3 4496 TIP3 H1 HT 0.417000 1.00800 0 + 37754 TIP3 4496 TIP3 H2 HT 0.417000 1.00800 0 + 37755 TIP3 4497 TIP3 OH2 OT -0.834000 15.9994 0 + 37756 TIP3 4497 TIP3 H1 HT 0.417000 1.00800 0 + 37757 TIP3 4497 TIP3 H2 HT 0.417000 1.00800 0 + 37758 TIP3 4498 TIP3 OH2 OT -0.834000 15.9994 0 + 37759 TIP3 4498 TIP3 H1 HT 0.417000 1.00800 0 + 37760 TIP3 4498 TIP3 H2 HT 0.417000 1.00800 0 + 37761 TIP3 4499 TIP3 OH2 OT -0.834000 15.9994 0 + 37762 TIP3 4499 TIP3 H1 HT 0.417000 1.00800 0 + 37763 TIP3 4499 TIP3 H2 HT 0.417000 1.00800 0 + 37764 TIP3 4500 TIP3 OH2 OT -0.834000 15.9994 0 + 37765 TIP3 4500 TIP3 H1 HT 0.417000 1.00800 0 + 37766 TIP3 4500 TIP3 H2 HT 0.417000 1.00800 0 + 37767 TIP3 4501 TIP3 OH2 OT -0.834000 15.9994 0 + 37768 TIP3 4501 TIP3 H1 HT 0.417000 1.00800 0 + 37769 TIP3 4501 TIP3 H2 HT 0.417000 1.00800 0 + 37770 TIP3 4502 TIP3 OH2 OT -0.834000 15.9994 0 + 37771 TIP3 4502 TIP3 H1 HT 0.417000 1.00800 0 + 37772 TIP3 4502 TIP3 H2 HT 0.417000 1.00800 0 + 37773 TIP3 4503 TIP3 OH2 OT -0.834000 15.9994 0 + 37774 TIP3 4503 TIP3 H1 HT 0.417000 1.00800 0 + 37775 TIP3 4503 TIP3 H2 HT 0.417000 1.00800 0 + 37776 TIP3 4504 TIP3 OH2 OT -0.834000 15.9994 0 + 37777 TIP3 4504 TIP3 H1 HT 0.417000 1.00800 0 + 37778 TIP3 4504 TIP3 H2 HT 0.417000 1.00800 0 + 37779 TIP3 4505 TIP3 OH2 OT -0.834000 15.9994 0 + 37780 TIP3 4505 TIP3 H1 HT 0.417000 1.00800 0 + 37781 TIP3 4505 TIP3 H2 HT 0.417000 1.00800 0 + 37782 TIP3 4506 TIP3 OH2 OT -0.834000 15.9994 0 + 37783 TIP3 4506 TIP3 H1 HT 0.417000 1.00800 0 + 37784 TIP3 4506 TIP3 H2 HT 0.417000 1.00800 0 + 37785 TIP3 4507 TIP3 OH2 OT -0.834000 15.9994 0 + 37786 TIP3 4507 TIP3 H1 HT 0.417000 1.00800 0 + 37787 TIP3 4507 TIP3 H2 HT 0.417000 1.00800 0 + 37788 TIP3 4508 TIP3 OH2 OT -0.834000 15.9994 0 + 37789 TIP3 4508 TIP3 H1 HT 0.417000 1.00800 0 + 37790 TIP3 4508 TIP3 H2 HT 0.417000 1.00800 0 + 37791 TIP3 4509 TIP3 OH2 OT -0.834000 15.9994 0 + 37792 TIP3 4509 TIP3 H1 HT 0.417000 1.00800 0 + 37793 TIP3 4509 TIP3 H2 HT 0.417000 1.00800 0 + 37794 TIP3 4510 TIP3 OH2 OT -0.834000 15.9994 0 + 37795 TIP3 4510 TIP3 H1 HT 0.417000 1.00800 0 + 37796 TIP3 4510 TIP3 H2 HT 0.417000 1.00800 0 + 37797 TIP3 4511 TIP3 OH2 OT -0.834000 15.9994 0 + 37798 TIP3 4511 TIP3 H1 HT 0.417000 1.00800 0 + 37799 TIP3 4511 TIP3 H2 HT 0.417000 1.00800 0 + 37800 TIP3 4512 TIP3 OH2 OT -0.834000 15.9994 0 + 37801 TIP3 4512 TIP3 H1 HT 0.417000 1.00800 0 + 37802 TIP3 4512 TIP3 H2 HT 0.417000 1.00800 0 + 37803 TIP3 4513 TIP3 OH2 OT -0.834000 15.9994 0 + 37804 TIP3 4513 TIP3 H1 HT 0.417000 1.00800 0 + 37805 TIP3 4513 TIP3 H2 HT 0.417000 1.00800 0 + 37806 TIP3 4514 TIP3 OH2 OT -0.834000 15.9994 0 + 37807 TIP3 4514 TIP3 H1 HT 0.417000 1.00800 0 + 37808 TIP3 4514 TIP3 H2 HT 0.417000 1.00800 0 + 37809 TIP3 4515 TIP3 OH2 OT -0.834000 15.9994 0 + 37810 TIP3 4515 TIP3 H1 HT 0.417000 1.00800 0 + 37811 TIP3 4515 TIP3 H2 HT 0.417000 1.00800 0 + 37812 TIP3 4516 TIP3 OH2 OT -0.834000 15.9994 0 + 37813 TIP3 4516 TIP3 H1 HT 0.417000 1.00800 0 + 37814 TIP3 4516 TIP3 H2 HT 0.417000 1.00800 0 + 37815 TIP3 4517 TIP3 OH2 OT -0.834000 15.9994 0 + 37816 TIP3 4517 TIP3 H1 HT 0.417000 1.00800 0 + 37817 TIP3 4517 TIP3 H2 HT 0.417000 1.00800 0 + 37818 TIP3 4518 TIP3 OH2 OT -0.834000 15.9994 0 + 37819 TIP3 4518 TIP3 H1 HT 0.417000 1.00800 0 + 37820 TIP3 4518 TIP3 H2 HT 0.417000 1.00800 0 + 37821 TIP3 4519 TIP3 OH2 OT -0.834000 15.9994 0 + 37822 TIP3 4519 TIP3 H1 HT 0.417000 1.00800 0 + 37823 TIP3 4519 TIP3 H2 HT 0.417000 1.00800 0 + 37824 TIP3 4520 TIP3 OH2 OT -0.834000 15.9994 0 + 37825 TIP3 4520 TIP3 H1 HT 0.417000 1.00800 0 + 37826 TIP3 4520 TIP3 H2 HT 0.417000 1.00800 0 + 37827 TIP3 4521 TIP3 OH2 OT -0.834000 15.9994 0 + 37828 TIP3 4521 TIP3 H1 HT 0.417000 1.00800 0 + 37829 TIP3 4521 TIP3 H2 HT 0.417000 1.00800 0 + 37830 TIP3 4522 TIP3 OH2 OT -0.834000 15.9994 0 + 37831 TIP3 4522 TIP3 H1 HT 0.417000 1.00800 0 + 37832 TIP3 4522 TIP3 H2 HT 0.417000 1.00800 0 + 37833 TIP3 4523 TIP3 OH2 OT -0.834000 15.9994 0 + 37834 TIP3 4523 TIP3 H1 HT 0.417000 1.00800 0 + 37835 TIP3 4523 TIP3 H2 HT 0.417000 1.00800 0 + 37836 TIP3 4524 TIP3 OH2 OT -0.834000 15.9994 0 + 37837 TIP3 4524 TIP3 H1 HT 0.417000 1.00800 0 + 37838 TIP3 4524 TIP3 H2 HT 0.417000 1.00800 0 + 37839 TIP3 4525 TIP3 OH2 OT -0.834000 15.9994 0 + 37840 TIP3 4525 TIP3 H1 HT 0.417000 1.00800 0 + 37841 TIP3 4525 TIP3 H2 HT 0.417000 1.00800 0 + 37842 TIP3 4526 TIP3 OH2 OT -0.834000 15.9994 0 + 37843 TIP3 4526 TIP3 H1 HT 0.417000 1.00800 0 + 37844 TIP3 4526 TIP3 H2 HT 0.417000 1.00800 0 + 37845 TIP3 4527 TIP3 OH2 OT -0.834000 15.9994 0 + 37846 TIP3 4527 TIP3 H1 HT 0.417000 1.00800 0 + 37847 TIP3 4527 TIP3 H2 HT 0.417000 1.00800 0 + 37848 TIP3 4528 TIP3 OH2 OT -0.834000 15.9994 0 + 37849 TIP3 4528 TIP3 H1 HT 0.417000 1.00800 0 + 37850 TIP3 4528 TIP3 H2 HT 0.417000 1.00800 0 + 37851 TIP3 4529 TIP3 OH2 OT -0.834000 15.9994 0 + 37852 TIP3 4529 TIP3 H1 HT 0.417000 1.00800 0 + 37853 TIP3 4529 TIP3 H2 HT 0.417000 1.00800 0 + 37854 TIP3 4530 TIP3 OH2 OT -0.834000 15.9994 0 + 37855 TIP3 4530 TIP3 H1 HT 0.417000 1.00800 0 + 37856 TIP3 4530 TIP3 H2 HT 0.417000 1.00800 0 + 37857 TIP3 4531 TIP3 OH2 OT -0.834000 15.9994 0 + 37858 TIP3 4531 TIP3 H1 HT 0.417000 1.00800 0 + 37859 TIP3 4531 TIP3 H2 HT 0.417000 1.00800 0 + 37860 TIP3 4532 TIP3 OH2 OT -0.834000 15.9994 0 + 37861 TIP3 4532 TIP3 H1 HT 0.417000 1.00800 0 + 37862 TIP3 4532 TIP3 H2 HT 0.417000 1.00800 0 + 37863 TIP3 4533 TIP3 OH2 OT -0.834000 15.9994 0 + 37864 TIP3 4533 TIP3 H1 HT 0.417000 1.00800 0 + 37865 TIP3 4533 TIP3 H2 HT 0.417000 1.00800 0 + 37866 TIP3 4534 TIP3 OH2 OT -0.834000 15.9994 0 + 37867 TIP3 4534 TIP3 H1 HT 0.417000 1.00800 0 + 37868 TIP3 4534 TIP3 H2 HT 0.417000 1.00800 0 + 37869 TIP3 4535 TIP3 OH2 OT -0.834000 15.9994 0 + 37870 TIP3 4535 TIP3 H1 HT 0.417000 1.00800 0 + 37871 TIP3 4535 TIP3 H2 HT 0.417000 1.00800 0 + 37872 TIP3 4536 TIP3 OH2 OT -0.834000 15.9994 0 + 37873 TIP3 4536 TIP3 H1 HT 0.417000 1.00800 0 + 37874 TIP3 4536 TIP3 H2 HT 0.417000 1.00800 0 + 37875 TIP3 4537 TIP3 OH2 OT -0.834000 15.9994 0 + 37876 TIP3 4537 TIP3 H1 HT 0.417000 1.00800 0 + 37877 TIP3 4537 TIP3 H2 HT 0.417000 1.00800 0 + 37878 TIP3 4538 TIP3 OH2 OT -0.834000 15.9994 0 + 37879 TIP3 4538 TIP3 H1 HT 0.417000 1.00800 0 + 37880 TIP3 4538 TIP3 H2 HT 0.417000 1.00800 0 + 37881 TIP3 4539 TIP3 OH2 OT -0.834000 15.9994 0 + 37882 TIP3 4539 TIP3 H1 HT 0.417000 1.00800 0 + 37883 TIP3 4539 TIP3 H2 HT 0.417000 1.00800 0 + 37884 TIP3 4540 TIP3 OH2 OT -0.834000 15.9994 0 + 37885 TIP3 4540 TIP3 H1 HT 0.417000 1.00800 0 + 37886 TIP3 4540 TIP3 H2 HT 0.417000 1.00800 0 + 37887 TIP3 4541 TIP3 OH2 OT -0.834000 15.9994 0 + 37888 TIP3 4541 TIP3 H1 HT 0.417000 1.00800 0 + 37889 TIP3 4541 TIP3 H2 HT 0.417000 1.00800 0 + 37890 TIP3 4542 TIP3 OH2 OT -0.834000 15.9994 0 + 37891 TIP3 4542 TIP3 H1 HT 0.417000 1.00800 0 + 37892 TIP3 4542 TIP3 H2 HT 0.417000 1.00800 0 + 37893 TIP3 4543 TIP3 OH2 OT -0.834000 15.9994 0 + 37894 TIP3 4543 TIP3 H1 HT 0.417000 1.00800 0 + 37895 TIP3 4543 TIP3 H2 HT 0.417000 1.00800 0 + 37896 TIP3 4544 TIP3 OH2 OT -0.834000 15.9994 0 + 37897 TIP3 4544 TIP3 H1 HT 0.417000 1.00800 0 + 37898 TIP3 4544 TIP3 H2 HT 0.417000 1.00800 0 + 37899 TIP3 4545 TIP3 OH2 OT -0.834000 15.9994 0 + 37900 TIP3 4545 TIP3 H1 HT 0.417000 1.00800 0 + 37901 TIP3 4545 TIP3 H2 HT 0.417000 1.00800 0 + 37902 TIP3 4546 TIP3 OH2 OT -0.834000 15.9994 0 + 37903 TIP3 4546 TIP3 H1 HT 0.417000 1.00800 0 + 37904 TIP3 4546 TIP3 H2 HT 0.417000 1.00800 0 + 37905 TIP3 4547 TIP3 OH2 OT -0.834000 15.9994 0 + 37906 TIP3 4547 TIP3 H1 HT 0.417000 1.00800 0 + 37907 TIP3 4547 TIP3 H2 HT 0.417000 1.00800 0 + 37908 TIP3 4548 TIP3 OH2 OT -0.834000 15.9994 0 + 37909 TIP3 4548 TIP3 H1 HT 0.417000 1.00800 0 + 37910 TIP3 4548 TIP3 H2 HT 0.417000 1.00800 0 + 37911 TIP3 4549 TIP3 OH2 OT -0.834000 15.9994 0 + 37912 TIP3 4549 TIP3 H1 HT 0.417000 1.00800 0 + 37913 TIP3 4549 TIP3 H2 HT 0.417000 1.00800 0 + 37914 TIP3 4550 TIP3 OH2 OT -0.834000 15.9994 0 + 37915 TIP3 4550 TIP3 H1 HT 0.417000 1.00800 0 + 37916 TIP3 4550 TIP3 H2 HT 0.417000 1.00800 0 + 37917 TIP3 4551 TIP3 OH2 OT -0.834000 15.9994 0 + 37918 TIP3 4551 TIP3 H1 HT 0.417000 1.00800 0 + 37919 TIP3 4551 TIP3 H2 HT 0.417000 1.00800 0 + 37920 TIP3 4552 TIP3 OH2 OT -0.834000 15.9994 0 + 37921 TIP3 4552 TIP3 H1 HT 0.417000 1.00800 0 + 37922 TIP3 4552 TIP3 H2 HT 0.417000 1.00800 0 + 37923 TIP3 4553 TIP3 OH2 OT -0.834000 15.9994 0 + 37924 TIP3 4553 TIP3 H1 HT 0.417000 1.00800 0 + 37925 TIP3 4553 TIP3 H2 HT 0.417000 1.00800 0 + 37926 TIP3 4554 TIP3 OH2 OT -0.834000 15.9994 0 + 37927 TIP3 4554 TIP3 H1 HT 0.417000 1.00800 0 + 37928 TIP3 4554 TIP3 H2 HT 0.417000 1.00800 0 + 37929 TIP3 4555 TIP3 OH2 OT -0.834000 15.9994 0 + 37930 TIP3 4555 TIP3 H1 HT 0.417000 1.00800 0 + 37931 TIP3 4555 TIP3 H2 HT 0.417000 1.00800 0 + 37932 TIP3 4556 TIP3 OH2 OT -0.834000 15.9994 0 + 37933 TIP3 4556 TIP3 H1 HT 0.417000 1.00800 0 + 37934 TIP3 4556 TIP3 H2 HT 0.417000 1.00800 0 + 37935 TIP3 4557 TIP3 OH2 OT -0.834000 15.9994 0 + 37936 TIP3 4557 TIP3 H1 HT 0.417000 1.00800 0 + 37937 TIP3 4557 TIP3 H2 HT 0.417000 1.00800 0 + 37938 TIP3 4558 TIP3 OH2 OT -0.834000 15.9994 0 + 37939 TIP3 4558 TIP3 H1 HT 0.417000 1.00800 0 + 37940 TIP3 4558 TIP3 H2 HT 0.417000 1.00800 0 + 37941 TIP3 4559 TIP3 OH2 OT -0.834000 15.9994 0 + 37942 TIP3 4559 TIP3 H1 HT 0.417000 1.00800 0 + 37943 TIP3 4559 TIP3 H2 HT 0.417000 1.00800 0 + 37944 TIP3 4560 TIP3 OH2 OT -0.834000 15.9994 0 + 37945 TIP3 4560 TIP3 H1 HT 0.417000 1.00800 0 + 37946 TIP3 4560 TIP3 H2 HT 0.417000 1.00800 0 + 37947 TIP3 4561 TIP3 OH2 OT -0.834000 15.9994 0 + 37948 TIP3 4561 TIP3 H1 HT 0.417000 1.00800 0 + 37949 TIP3 4561 TIP3 H2 HT 0.417000 1.00800 0 + 37950 TIP3 4562 TIP3 OH2 OT -0.834000 15.9994 0 + 37951 TIP3 4562 TIP3 H1 HT 0.417000 1.00800 0 + 37952 TIP3 4562 TIP3 H2 HT 0.417000 1.00800 0 + 37953 TIP3 4563 TIP3 OH2 OT -0.834000 15.9994 0 + 37954 TIP3 4563 TIP3 H1 HT 0.417000 1.00800 0 + 37955 TIP3 4563 TIP3 H2 HT 0.417000 1.00800 0 + 37956 TIP3 4564 TIP3 OH2 OT -0.834000 15.9994 0 + 37957 TIP3 4564 TIP3 H1 HT 0.417000 1.00800 0 + 37958 TIP3 4564 TIP3 H2 HT 0.417000 1.00800 0 + 37959 TIP3 4565 TIP3 OH2 OT -0.834000 15.9994 0 + 37960 TIP3 4565 TIP3 H1 HT 0.417000 1.00800 0 + 37961 TIP3 4565 TIP3 H2 HT 0.417000 1.00800 0 + 37962 TIP3 4566 TIP3 OH2 OT -0.834000 15.9994 0 + 37963 TIP3 4566 TIP3 H1 HT 0.417000 1.00800 0 + 37964 TIP3 4566 TIP3 H2 HT 0.417000 1.00800 0 + 37965 TIP3 4567 TIP3 OH2 OT -0.834000 15.9994 0 + 37966 TIP3 4567 TIP3 H1 HT 0.417000 1.00800 0 + 37967 TIP3 4567 TIP3 H2 HT 0.417000 1.00800 0 + 37968 TIP3 4568 TIP3 OH2 OT -0.834000 15.9994 0 + 37969 TIP3 4568 TIP3 H1 HT 0.417000 1.00800 0 + 37970 TIP3 4568 TIP3 H2 HT 0.417000 1.00800 0 + 37971 TIP3 4569 TIP3 OH2 OT -0.834000 15.9994 0 + 37972 TIP3 4569 TIP3 H1 HT 0.417000 1.00800 0 + 37973 TIP3 4569 TIP3 H2 HT 0.417000 1.00800 0 + 37974 TIP3 4570 TIP3 OH2 OT -0.834000 15.9994 0 + 37975 TIP3 4570 TIP3 H1 HT 0.417000 1.00800 0 + 37976 TIP3 4570 TIP3 H2 HT 0.417000 1.00800 0 + 37977 TIP3 4571 TIP3 OH2 OT -0.834000 15.9994 0 + 37978 TIP3 4571 TIP3 H1 HT 0.417000 1.00800 0 + 37979 TIP3 4571 TIP3 H2 HT 0.417000 1.00800 0 + 37980 TIP3 4572 TIP3 OH2 OT -0.834000 15.9994 0 + 37981 TIP3 4572 TIP3 H1 HT 0.417000 1.00800 0 + 37982 TIP3 4572 TIP3 H2 HT 0.417000 1.00800 0 + 37983 TIP3 4573 TIP3 OH2 OT -0.834000 15.9994 0 + 37984 TIP3 4573 TIP3 H1 HT 0.417000 1.00800 0 + 37985 TIP3 4573 TIP3 H2 HT 0.417000 1.00800 0 + 37986 TIP3 4574 TIP3 OH2 OT -0.834000 15.9994 0 + 37987 TIP3 4574 TIP3 H1 HT 0.417000 1.00800 0 + 37988 TIP3 4574 TIP3 H2 HT 0.417000 1.00800 0 + 37989 TIP3 4575 TIP3 OH2 OT -0.834000 15.9994 0 + 37990 TIP3 4575 TIP3 H1 HT 0.417000 1.00800 0 + 37991 TIP3 4575 TIP3 H2 HT 0.417000 1.00800 0 + 37992 TIP3 4576 TIP3 OH2 OT -0.834000 15.9994 0 + 37993 TIP3 4576 TIP3 H1 HT 0.417000 1.00800 0 + 37994 TIP3 4576 TIP3 H2 HT 0.417000 1.00800 0 + 37995 TIP3 4577 TIP3 OH2 OT -0.834000 15.9994 0 + 37996 TIP3 4577 TIP3 H1 HT 0.417000 1.00800 0 + 37997 TIP3 4577 TIP3 H2 HT 0.417000 1.00800 0 + 37998 TIP3 4578 TIP3 OH2 OT -0.834000 15.9994 0 + 37999 TIP3 4578 TIP3 H1 HT 0.417000 1.00800 0 + 38000 TIP3 4578 TIP3 H2 HT 0.417000 1.00800 0 + 38001 TIP3 4579 TIP3 OH2 OT -0.834000 15.9994 0 + 38002 TIP3 4579 TIP3 H1 HT 0.417000 1.00800 0 + 38003 TIP3 4579 TIP3 H2 HT 0.417000 1.00800 0 + 38004 TIP3 4580 TIP3 OH2 OT -0.834000 15.9994 0 + 38005 TIP3 4580 TIP3 H1 HT 0.417000 1.00800 0 + 38006 TIP3 4580 TIP3 H2 HT 0.417000 1.00800 0 + 38007 TIP3 4581 TIP3 OH2 OT -0.834000 15.9994 0 + 38008 TIP3 4581 TIP3 H1 HT 0.417000 1.00800 0 + 38009 TIP3 4581 TIP3 H2 HT 0.417000 1.00800 0 + 38010 TIP3 4582 TIP3 OH2 OT -0.834000 15.9994 0 + 38011 TIP3 4582 TIP3 H1 HT 0.417000 1.00800 0 + 38012 TIP3 4582 TIP3 H2 HT 0.417000 1.00800 0 + 38013 TIP3 4583 TIP3 OH2 OT -0.834000 15.9994 0 + 38014 TIP3 4583 TIP3 H1 HT 0.417000 1.00800 0 + 38015 TIP3 4583 TIP3 H2 HT 0.417000 1.00800 0 + 38016 TIP3 4584 TIP3 OH2 OT -0.834000 15.9994 0 + 38017 TIP3 4584 TIP3 H1 HT 0.417000 1.00800 0 + 38018 TIP3 4584 TIP3 H2 HT 0.417000 1.00800 0 + 38019 TIP3 4585 TIP3 OH2 OT -0.834000 15.9994 0 + 38020 TIP3 4585 TIP3 H1 HT 0.417000 1.00800 0 + 38021 TIP3 4585 TIP3 H2 HT 0.417000 1.00800 0 + 38022 TIP3 4586 TIP3 OH2 OT -0.834000 15.9994 0 + 38023 TIP3 4586 TIP3 H1 HT 0.417000 1.00800 0 + 38024 TIP3 4586 TIP3 H2 HT 0.417000 1.00800 0 + 38025 TIP3 4587 TIP3 OH2 OT -0.834000 15.9994 0 + 38026 TIP3 4587 TIP3 H1 HT 0.417000 1.00800 0 + 38027 TIP3 4587 TIP3 H2 HT 0.417000 1.00800 0 + 38028 TIP3 4588 TIP3 OH2 OT -0.834000 15.9994 0 + 38029 TIP3 4588 TIP3 H1 HT 0.417000 1.00800 0 + 38030 TIP3 4588 TIP3 H2 HT 0.417000 1.00800 0 + 38031 TIP3 4589 TIP3 OH2 OT -0.834000 15.9994 0 + 38032 TIP3 4589 TIP3 H1 HT 0.417000 1.00800 0 + 38033 TIP3 4589 TIP3 H2 HT 0.417000 1.00800 0 + 38034 TIP3 4590 TIP3 OH2 OT -0.834000 15.9994 0 + 38035 TIP3 4590 TIP3 H1 HT 0.417000 1.00800 0 + 38036 TIP3 4590 TIP3 H2 HT 0.417000 1.00800 0 + 38037 TIP3 4591 TIP3 OH2 OT -0.834000 15.9994 0 + 38038 TIP3 4591 TIP3 H1 HT 0.417000 1.00800 0 + 38039 TIP3 4591 TIP3 H2 HT 0.417000 1.00800 0 + 38040 TIP3 4592 TIP3 OH2 OT -0.834000 15.9994 0 + 38041 TIP3 4592 TIP3 H1 HT 0.417000 1.00800 0 + 38042 TIP3 4592 TIP3 H2 HT 0.417000 1.00800 0 + 38043 TIP3 4593 TIP3 OH2 OT -0.834000 15.9994 0 + 38044 TIP3 4593 TIP3 H1 HT 0.417000 1.00800 0 + 38045 TIP3 4593 TIP3 H2 HT 0.417000 1.00800 0 + 38046 TIP3 4594 TIP3 OH2 OT -0.834000 15.9994 0 + 38047 TIP3 4594 TIP3 H1 HT 0.417000 1.00800 0 + 38048 TIP3 4594 TIP3 H2 HT 0.417000 1.00800 0 + 38049 TIP3 4595 TIP3 OH2 OT -0.834000 15.9994 0 + 38050 TIP3 4595 TIP3 H1 HT 0.417000 1.00800 0 + 38051 TIP3 4595 TIP3 H2 HT 0.417000 1.00800 0 + 38052 TIP3 4596 TIP3 OH2 OT -0.834000 15.9994 0 + 38053 TIP3 4596 TIP3 H1 HT 0.417000 1.00800 0 + 38054 TIP3 4596 TIP3 H2 HT 0.417000 1.00800 0 + 38055 TIP3 4597 TIP3 OH2 OT -0.834000 15.9994 0 + 38056 TIP3 4597 TIP3 H1 HT 0.417000 1.00800 0 + 38057 TIP3 4597 TIP3 H2 HT 0.417000 1.00800 0 + 38058 TIP3 4598 TIP3 OH2 OT -0.834000 15.9994 0 + 38059 TIP3 4598 TIP3 H1 HT 0.417000 1.00800 0 + 38060 TIP3 4598 TIP3 H2 HT 0.417000 1.00800 0 + 38061 TIP3 4599 TIP3 OH2 OT -0.834000 15.9994 0 + 38062 TIP3 4599 TIP3 H1 HT 0.417000 1.00800 0 + 38063 TIP3 4599 TIP3 H2 HT 0.417000 1.00800 0 + 38064 TIP3 4600 TIP3 OH2 OT -0.834000 15.9994 0 + 38065 TIP3 4600 TIP3 H1 HT 0.417000 1.00800 0 + 38066 TIP3 4600 TIP3 H2 HT 0.417000 1.00800 0 + 38067 TIP3 4601 TIP3 OH2 OT -0.834000 15.9994 0 + 38068 TIP3 4601 TIP3 H1 HT 0.417000 1.00800 0 + 38069 TIP3 4601 TIP3 H2 HT 0.417000 1.00800 0 + 38070 TIP3 4602 TIP3 OH2 OT -0.834000 15.9994 0 + 38071 TIP3 4602 TIP3 H1 HT 0.417000 1.00800 0 + 38072 TIP3 4602 TIP3 H2 HT 0.417000 1.00800 0 + 38073 TIP3 4603 TIP3 OH2 OT -0.834000 15.9994 0 + 38074 TIP3 4603 TIP3 H1 HT 0.417000 1.00800 0 + 38075 TIP3 4603 TIP3 H2 HT 0.417000 1.00800 0 + 38076 TIP3 4604 TIP3 OH2 OT -0.834000 15.9994 0 + 38077 TIP3 4604 TIP3 H1 HT 0.417000 1.00800 0 + 38078 TIP3 4604 TIP3 H2 HT 0.417000 1.00800 0 + 38079 TIP3 4605 TIP3 OH2 OT -0.834000 15.9994 0 + 38080 TIP3 4605 TIP3 H1 HT 0.417000 1.00800 0 + 38081 TIP3 4605 TIP3 H2 HT 0.417000 1.00800 0 + 38082 TIP3 4606 TIP3 OH2 OT -0.834000 15.9994 0 + 38083 TIP3 4606 TIP3 H1 HT 0.417000 1.00800 0 + 38084 TIP3 4606 TIP3 H2 HT 0.417000 1.00800 0 + 38085 TIP3 4607 TIP3 OH2 OT -0.834000 15.9994 0 + 38086 TIP3 4607 TIP3 H1 HT 0.417000 1.00800 0 + 38087 TIP3 4607 TIP3 H2 HT 0.417000 1.00800 0 + 38088 TIP3 4608 TIP3 OH2 OT -0.834000 15.9994 0 + 38089 TIP3 4608 TIP3 H1 HT 0.417000 1.00800 0 + 38090 TIP3 4608 TIP3 H2 HT 0.417000 1.00800 0 + 38091 TIP3 4609 TIP3 OH2 OT -0.834000 15.9994 0 + 38092 TIP3 4609 TIP3 H1 HT 0.417000 1.00800 0 + 38093 TIP3 4609 TIP3 H2 HT 0.417000 1.00800 0 + 38094 TIP3 4610 TIP3 OH2 OT -0.834000 15.9994 0 + 38095 TIP3 4610 TIP3 H1 HT 0.417000 1.00800 0 + 38096 TIP3 4610 TIP3 H2 HT 0.417000 1.00800 0 + 38097 TIP3 4611 TIP3 OH2 OT -0.834000 15.9994 0 + 38098 TIP3 4611 TIP3 H1 HT 0.417000 1.00800 0 + 38099 TIP3 4611 TIP3 H2 HT 0.417000 1.00800 0 + 38100 TIP3 4612 TIP3 OH2 OT -0.834000 15.9994 0 + 38101 TIP3 4612 TIP3 H1 HT 0.417000 1.00800 0 + 38102 TIP3 4612 TIP3 H2 HT 0.417000 1.00800 0 + 38103 TIP3 4613 TIP3 OH2 OT -0.834000 15.9994 0 + 38104 TIP3 4613 TIP3 H1 HT 0.417000 1.00800 0 + 38105 TIP3 4613 TIP3 H2 HT 0.417000 1.00800 0 + 38106 TIP3 4614 TIP3 OH2 OT -0.834000 15.9994 0 + 38107 TIP3 4614 TIP3 H1 HT 0.417000 1.00800 0 + 38108 TIP3 4614 TIP3 H2 HT 0.417000 1.00800 0 + 38109 TIP3 4615 TIP3 OH2 OT -0.834000 15.9994 0 + 38110 TIP3 4615 TIP3 H1 HT 0.417000 1.00800 0 + 38111 TIP3 4615 TIP3 H2 HT 0.417000 1.00800 0 + 38112 TIP3 4616 TIP3 OH2 OT -0.834000 15.9994 0 + 38113 TIP3 4616 TIP3 H1 HT 0.417000 1.00800 0 + 38114 TIP3 4616 TIP3 H2 HT 0.417000 1.00800 0 + 38115 TIP3 4617 TIP3 OH2 OT -0.834000 15.9994 0 + 38116 TIP3 4617 TIP3 H1 HT 0.417000 1.00800 0 + 38117 TIP3 4617 TIP3 H2 HT 0.417000 1.00800 0 + 38118 TIP3 4618 TIP3 OH2 OT -0.834000 15.9994 0 + 38119 TIP3 4618 TIP3 H1 HT 0.417000 1.00800 0 + 38120 TIP3 4618 TIP3 H2 HT 0.417000 1.00800 0 + 38121 TIP3 4619 TIP3 OH2 OT -0.834000 15.9994 0 + 38122 TIP3 4619 TIP3 H1 HT 0.417000 1.00800 0 + 38123 TIP3 4619 TIP3 H2 HT 0.417000 1.00800 0 + 38124 TIP3 4620 TIP3 OH2 OT -0.834000 15.9994 0 + 38125 TIP3 4620 TIP3 H1 HT 0.417000 1.00800 0 + 38126 TIP3 4620 TIP3 H2 HT 0.417000 1.00800 0 + 38127 TIP3 4621 TIP3 OH2 OT -0.834000 15.9994 0 + 38128 TIP3 4621 TIP3 H1 HT 0.417000 1.00800 0 + 38129 TIP3 4621 TIP3 H2 HT 0.417000 1.00800 0 + 38130 TIP3 4622 TIP3 OH2 OT -0.834000 15.9994 0 + 38131 TIP3 4622 TIP3 H1 HT 0.417000 1.00800 0 + 38132 TIP3 4622 TIP3 H2 HT 0.417000 1.00800 0 + 38133 TIP3 4623 TIP3 OH2 OT -0.834000 15.9994 0 + 38134 TIP3 4623 TIP3 H1 HT 0.417000 1.00800 0 + 38135 TIP3 4623 TIP3 H2 HT 0.417000 1.00800 0 + 38136 TIP3 4624 TIP3 OH2 OT -0.834000 15.9994 0 + 38137 TIP3 4624 TIP3 H1 HT 0.417000 1.00800 0 + 38138 TIP3 4624 TIP3 H2 HT 0.417000 1.00800 0 + 38139 TIP3 4625 TIP3 OH2 OT -0.834000 15.9994 0 + 38140 TIP3 4625 TIP3 H1 HT 0.417000 1.00800 0 + 38141 TIP3 4625 TIP3 H2 HT 0.417000 1.00800 0 + 38142 TIP3 4626 TIP3 OH2 OT -0.834000 15.9994 0 + 38143 TIP3 4626 TIP3 H1 HT 0.417000 1.00800 0 + 38144 TIP3 4626 TIP3 H2 HT 0.417000 1.00800 0 + 38145 TIP3 4627 TIP3 OH2 OT -0.834000 15.9994 0 + 38146 TIP3 4627 TIP3 H1 HT 0.417000 1.00800 0 + 38147 TIP3 4627 TIP3 H2 HT 0.417000 1.00800 0 + 38148 TIP3 4628 TIP3 OH2 OT -0.834000 15.9994 0 + 38149 TIP3 4628 TIP3 H1 HT 0.417000 1.00800 0 + 38150 TIP3 4628 TIP3 H2 HT 0.417000 1.00800 0 + 38151 TIP3 4629 TIP3 OH2 OT -0.834000 15.9994 0 + 38152 TIP3 4629 TIP3 H1 HT 0.417000 1.00800 0 + 38153 TIP3 4629 TIP3 H2 HT 0.417000 1.00800 0 + 38154 TIP3 4630 TIP3 OH2 OT -0.834000 15.9994 0 + 38155 TIP3 4630 TIP3 H1 HT 0.417000 1.00800 0 + 38156 TIP3 4630 TIP3 H2 HT 0.417000 1.00800 0 + 38157 TIP3 4631 TIP3 OH2 OT -0.834000 15.9994 0 + 38158 TIP3 4631 TIP3 H1 HT 0.417000 1.00800 0 + 38159 TIP3 4631 TIP3 H2 HT 0.417000 1.00800 0 + 38160 TIP3 4632 TIP3 OH2 OT -0.834000 15.9994 0 + 38161 TIP3 4632 TIP3 H1 HT 0.417000 1.00800 0 + 38162 TIP3 4632 TIP3 H2 HT 0.417000 1.00800 0 + 38163 TIP3 4633 TIP3 OH2 OT -0.834000 15.9994 0 + 38164 TIP3 4633 TIP3 H1 HT 0.417000 1.00800 0 + 38165 TIP3 4633 TIP3 H2 HT 0.417000 1.00800 0 + 38166 TIP3 4634 TIP3 OH2 OT -0.834000 15.9994 0 + 38167 TIP3 4634 TIP3 H1 HT 0.417000 1.00800 0 + 38168 TIP3 4634 TIP3 H2 HT 0.417000 1.00800 0 + 38169 TIP3 4635 TIP3 OH2 OT -0.834000 15.9994 0 + 38170 TIP3 4635 TIP3 H1 HT 0.417000 1.00800 0 + 38171 TIP3 4635 TIP3 H2 HT 0.417000 1.00800 0 + 38172 TIP3 4636 TIP3 OH2 OT -0.834000 15.9994 0 + 38173 TIP3 4636 TIP3 H1 HT 0.417000 1.00800 0 + 38174 TIP3 4636 TIP3 H2 HT 0.417000 1.00800 0 + 38175 TIP3 4637 TIP3 OH2 OT -0.834000 15.9994 0 + 38176 TIP3 4637 TIP3 H1 HT 0.417000 1.00800 0 + 38177 TIP3 4637 TIP3 H2 HT 0.417000 1.00800 0 + 38178 TIP3 4638 TIP3 OH2 OT -0.834000 15.9994 0 + 38179 TIP3 4638 TIP3 H1 HT 0.417000 1.00800 0 + 38180 TIP3 4638 TIP3 H2 HT 0.417000 1.00800 0 + 38181 TIP3 4639 TIP3 OH2 OT -0.834000 15.9994 0 + 38182 TIP3 4639 TIP3 H1 HT 0.417000 1.00800 0 + 38183 TIP3 4639 TIP3 H2 HT 0.417000 1.00800 0 + 38184 TIP3 4640 TIP3 OH2 OT -0.834000 15.9994 0 + 38185 TIP3 4640 TIP3 H1 HT 0.417000 1.00800 0 + 38186 TIP3 4640 TIP3 H2 HT 0.417000 1.00800 0 + 38187 TIP3 4641 TIP3 OH2 OT -0.834000 15.9994 0 + 38188 TIP3 4641 TIP3 H1 HT 0.417000 1.00800 0 + 38189 TIP3 4641 TIP3 H2 HT 0.417000 1.00800 0 + 38190 TIP3 4642 TIP3 OH2 OT -0.834000 15.9994 0 + 38191 TIP3 4642 TIP3 H1 HT 0.417000 1.00800 0 + 38192 TIP3 4642 TIP3 H2 HT 0.417000 1.00800 0 + 38193 TIP3 4643 TIP3 OH2 OT -0.834000 15.9994 0 + 38194 TIP3 4643 TIP3 H1 HT 0.417000 1.00800 0 + 38195 TIP3 4643 TIP3 H2 HT 0.417000 1.00800 0 + 38196 TIP3 4644 TIP3 OH2 OT -0.834000 15.9994 0 + 38197 TIP3 4644 TIP3 H1 HT 0.417000 1.00800 0 + 38198 TIP3 4644 TIP3 H2 HT 0.417000 1.00800 0 + 38199 TIP3 4645 TIP3 OH2 OT -0.834000 15.9994 0 + 38200 TIP3 4645 TIP3 H1 HT 0.417000 1.00800 0 + 38201 TIP3 4645 TIP3 H2 HT 0.417000 1.00800 0 + 38202 TIP3 4646 TIP3 OH2 OT -0.834000 15.9994 0 + 38203 TIP3 4646 TIP3 H1 HT 0.417000 1.00800 0 + 38204 TIP3 4646 TIP3 H2 HT 0.417000 1.00800 0 + 38205 TIP3 4647 TIP3 OH2 OT -0.834000 15.9994 0 + 38206 TIP3 4647 TIP3 H1 HT 0.417000 1.00800 0 + 38207 TIP3 4647 TIP3 H2 HT 0.417000 1.00800 0 + 38208 TIP3 4648 TIP3 OH2 OT -0.834000 15.9994 0 + 38209 TIP3 4648 TIP3 H1 HT 0.417000 1.00800 0 + 38210 TIP3 4648 TIP3 H2 HT 0.417000 1.00800 0 + 38211 TIP3 4649 TIP3 OH2 OT -0.834000 15.9994 0 + 38212 TIP3 4649 TIP3 H1 HT 0.417000 1.00800 0 + 38213 TIP3 4649 TIP3 H2 HT 0.417000 1.00800 0 + 38214 TIP3 4650 TIP3 OH2 OT -0.834000 15.9994 0 + 38215 TIP3 4650 TIP3 H1 HT 0.417000 1.00800 0 + 38216 TIP3 4650 TIP3 H2 HT 0.417000 1.00800 0 + 38217 TIP3 4651 TIP3 OH2 OT -0.834000 15.9994 0 + 38218 TIP3 4651 TIP3 H1 HT 0.417000 1.00800 0 + 38219 TIP3 4651 TIP3 H2 HT 0.417000 1.00800 0 + 38220 TIP3 4652 TIP3 OH2 OT -0.834000 15.9994 0 + 38221 TIP3 4652 TIP3 H1 HT 0.417000 1.00800 0 + 38222 TIP3 4652 TIP3 H2 HT 0.417000 1.00800 0 + 38223 TIP3 4653 TIP3 OH2 OT -0.834000 15.9994 0 + 38224 TIP3 4653 TIP3 H1 HT 0.417000 1.00800 0 + 38225 TIP3 4653 TIP3 H2 HT 0.417000 1.00800 0 + 38226 TIP3 4654 TIP3 OH2 OT -0.834000 15.9994 0 + 38227 TIP3 4654 TIP3 H1 HT 0.417000 1.00800 0 + 38228 TIP3 4654 TIP3 H2 HT 0.417000 1.00800 0 + 38229 TIP3 4655 TIP3 OH2 OT -0.834000 15.9994 0 + 38230 TIP3 4655 TIP3 H1 HT 0.417000 1.00800 0 + 38231 TIP3 4655 TIP3 H2 HT 0.417000 1.00800 0 + 38232 TIP3 4656 TIP3 OH2 OT -0.834000 15.9994 0 + 38233 TIP3 4656 TIP3 H1 HT 0.417000 1.00800 0 + 38234 TIP3 4656 TIP3 H2 HT 0.417000 1.00800 0 + 38235 TIP3 4657 TIP3 OH2 OT -0.834000 15.9994 0 + 38236 TIP3 4657 TIP3 H1 HT 0.417000 1.00800 0 + 38237 TIP3 4657 TIP3 H2 HT 0.417000 1.00800 0 + 38238 TIP3 4658 TIP3 OH2 OT -0.834000 15.9994 0 + 38239 TIP3 4658 TIP3 H1 HT 0.417000 1.00800 0 + 38240 TIP3 4658 TIP3 H2 HT 0.417000 1.00800 0 + 38241 TIP3 4659 TIP3 OH2 OT -0.834000 15.9994 0 + 38242 TIP3 4659 TIP3 H1 HT 0.417000 1.00800 0 + 38243 TIP3 4659 TIP3 H2 HT 0.417000 1.00800 0 + 38244 TIP3 4660 TIP3 OH2 OT -0.834000 15.9994 0 + 38245 TIP3 4660 TIP3 H1 HT 0.417000 1.00800 0 + 38246 TIP3 4660 TIP3 H2 HT 0.417000 1.00800 0 + 38247 TIP3 4661 TIP3 OH2 OT -0.834000 15.9994 0 + 38248 TIP3 4661 TIP3 H1 HT 0.417000 1.00800 0 + 38249 TIP3 4661 TIP3 H2 HT 0.417000 1.00800 0 + 38250 TIP3 4662 TIP3 OH2 OT -0.834000 15.9994 0 + 38251 TIP3 4662 TIP3 H1 HT 0.417000 1.00800 0 + 38252 TIP3 4662 TIP3 H2 HT 0.417000 1.00800 0 + 38253 TIP3 4663 TIP3 OH2 OT -0.834000 15.9994 0 + 38254 TIP3 4663 TIP3 H1 HT 0.417000 1.00800 0 + 38255 TIP3 4663 TIP3 H2 HT 0.417000 1.00800 0 + 38256 TIP3 4664 TIP3 OH2 OT -0.834000 15.9994 0 + 38257 TIP3 4664 TIP3 H1 HT 0.417000 1.00800 0 + 38258 TIP3 4664 TIP3 H2 HT 0.417000 1.00800 0 + 38259 TIP3 4665 TIP3 OH2 OT -0.834000 15.9994 0 + 38260 TIP3 4665 TIP3 H1 HT 0.417000 1.00800 0 + 38261 TIP3 4665 TIP3 H2 HT 0.417000 1.00800 0 + 38262 TIP3 4666 TIP3 OH2 OT -0.834000 15.9994 0 + 38263 TIP3 4666 TIP3 H1 HT 0.417000 1.00800 0 + 38264 TIP3 4666 TIP3 H2 HT 0.417000 1.00800 0 + 38265 TIP3 4667 TIP3 OH2 OT -0.834000 15.9994 0 + 38266 TIP3 4667 TIP3 H1 HT 0.417000 1.00800 0 + 38267 TIP3 4667 TIP3 H2 HT 0.417000 1.00800 0 + 38268 TIP3 4668 TIP3 OH2 OT -0.834000 15.9994 0 + 38269 TIP3 4668 TIP3 H1 HT 0.417000 1.00800 0 + 38270 TIP3 4668 TIP3 H2 HT 0.417000 1.00800 0 + 38271 TIP3 4669 TIP3 OH2 OT -0.834000 15.9994 0 + 38272 TIP3 4669 TIP3 H1 HT 0.417000 1.00800 0 + 38273 TIP3 4669 TIP3 H2 HT 0.417000 1.00800 0 + 38274 TIP3 4670 TIP3 OH2 OT -0.834000 15.9994 0 + 38275 TIP3 4670 TIP3 H1 HT 0.417000 1.00800 0 + 38276 TIP3 4670 TIP3 H2 HT 0.417000 1.00800 0 + 38277 TIP3 4671 TIP3 OH2 OT -0.834000 15.9994 0 + 38278 TIP3 4671 TIP3 H1 HT 0.417000 1.00800 0 + 38279 TIP3 4671 TIP3 H2 HT 0.417000 1.00800 0 + 38280 TIP3 4672 TIP3 OH2 OT -0.834000 15.9994 0 + 38281 TIP3 4672 TIP3 H1 HT 0.417000 1.00800 0 + 38282 TIP3 4672 TIP3 H2 HT 0.417000 1.00800 0 + 38283 TIP3 4673 TIP3 OH2 OT -0.834000 15.9994 0 + 38284 TIP3 4673 TIP3 H1 HT 0.417000 1.00800 0 + 38285 TIP3 4673 TIP3 H2 HT 0.417000 1.00800 0 + 38286 TIP3 4674 TIP3 OH2 OT -0.834000 15.9994 0 + 38287 TIP3 4674 TIP3 H1 HT 0.417000 1.00800 0 + 38288 TIP3 4674 TIP3 H2 HT 0.417000 1.00800 0 + 38289 TIP3 4675 TIP3 OH2 OT -0.834000 15.9994 0 + 38290 TIP3 4675 TIP3 H1 HT 0.417000 1.00800 0 + 38291 TIP3 4675 TIP3 H2 HT 0.417000 1.00800 0 + 38292 TIP3 4676 TIP3 OH2 OT -0.834000 15.9994 0 + 38293 TIP3 4676 TIP3 H1 HT 0.417000 1.00800 0 + 38294 TIP3 4676 TIP3 H2 HT 0.417000 1.00800 0 + 38295 TIP3 4677 TIP3 OH2 OT -0.834000 15.9994 0 + 38296 TIP3 4677 TIP3 H1 HT 0.417000 1.00800 0 + 38297 TIP3 4677 TIP3 H2 HT 0.417000 1.00800 0 + 38298 TIP3 4678 TIP3 OH2 OT -0.834000 15.9994 0 + 38299 TIP3 4678 TIP3 H1 HT 0.417000 1.00800 0 + 38300 TIP3 4678 TIP3 H2 HT 0.417000 1.00800 0 + 38301 TIP3 4679 TIP3 OH2 OT -0.834000 15.9994 0 + 38302 TIP3 4679 TIP3 H1 HT 0.417000 1.00800 0 + 38303 TIP3 4679 TIP3 H2 HT 0.417000 1.00800 0 + 38304 TIP3 4680 TIP3 OH2 OT -0.834000 15.9994 0 + 38305 TIP3 4680 TIP3 H1 HT 0.417000 1.00800 0 + 38306 TIP3 4680 TIP3 H2 HT 0.417000 1.00800 0 + 38307 TIP3 4681 TIP3 OH2 OT -0.834000 15.9994 0 + 38308 TIP3 4681 TIP3 H1 HT 0.417000 1.00800 0 + 38309 TIP3 4681 TIP3 H2 HT 0.417000 1.00800 0 + 38310 TIP3 4682 TIP3 OH2 OT -0.834000 15.9994 0 + 38311 TIP3 4682 TIP3 H1 HT 0.417000 1.00800 0 + 38312 TIP3 4682 TIP3 H2 HT 0.417000 1.00800 0 + 38313 TIP3 4683 TIP3 OH2 OT -0.834000 15.9994 0 + 38314 TIP3 4683 TIP3 H1 HT 0.417000 1.00800 0 + 38315 TIP3 4683 TIP3 H2 HT 0.417000 1.00800 0 + 38316 TIP3 4684 TIP3 OH2 OT -0.834000 15.9994 0 + 38317 TIP3 4684 TIP3 H1 HT 0.417000 1.00800 0 + 38318 TIP3 4684 TIP3 H2 HT 0.417000 1.00800 0 + 38319 TIP3 4685 TIP3 OH2 OT -0.834000 15.9994 0 + 38320 TIP3 4685 TIP3 H1 HT 0.417000 1.00800 0 + 38321 TIP3 4685 TIP3 H2 HT 0.417000 1.00800 0 + 38322 TIP3 4686 TIP3 OH2 OT -0.834000 15.9994 0 + 38323 TIP3 4686 TIP3 H1 HT 0.417000 1.00800 0 + 38324 TIP3 4686 TIP3 H2 HT 0.417000 1.00800 0 + 38325 TIP3 4687 TIP3 OH2 OT -0.834000 15.9994 0 + 38326 TIP3 4687 TIP3 H1 HT 0.417000 1.00800 0 + 38327 TIP3 4687 TIP3 H2 HT 0.417000 1.00800 0 + 38328 TIP3 4688 TIP3 OH2 OT -0.834000 15.9994 0 + 38329 TIP3 4688 TIP3 H1 HT 0.417000 1.00800 0 + 38330 TIP3 4688 TIP3 H2 HT 0.417000 1.00800 0 + 38331 TIP3 4689 TIP3 OH2 OT -0.834000 15.9994 0 + 38332 TIP3 4689 TIP3 H1 HT 0.417000 1.00800 0 + 38333 TIP3 4689 TIP3 H2 HT 0.417000 1.00800 0 + 38334 TIP3 4690 TIP3 OH2 OT -0.834000 15.9994 0 + 38335 TIP3 4690 TIP3 H1 HT 0.417000 1.00800 0 + 38336 TIP3 4690 TIP3 H2 HT 0.417000 1.00800 0 + 38337 TIP3 4691 TIP3 OH2 OT -0.834000 15.9994 0 + 38338 TIP3 4691 TIP3 H1 HT 0.417000 1.00800 0 + 38339 TIP3 4691 TIP3 H2 HT 0.417000 1.00800 0 + 38340 TIP3 4692 TIP3 OH2 OT -0.834000 15.9994 0 + 38341 TIP3 4692 TIP3 H1 HT 0.417000 1.00800 0 + 38342 TIP3 4692 TIP3 H2 HT 0.417000 1.00800 0 + 38343 TIP3 4693 TIP3 OH2 OT -0.834000 15.9994 0 + 38344 TIP3 4693 TIP3 H1 HT 0.417000 1.00800 0 + 38345 TIP3 4693 TIP3 H2 HT 0.417000 1.00800 0 + 38346 TIP3 4694 TIP3 OH2 OT -0.834000 15.9994 0 + 38347 TIP3 4694 TIP3 H1 HT 0.417000 1.00800 0 + 38348 TIP3 4694 TIP3 H2 HT 0.417000 1.00800 0 + 38349 TIP3 4695 TIP3 OH2 OT -0.834000 15.9994 0 + 38350 TIP3 4695 TIP3 H1 HT 0.417000 1.00800 0 + 38351 TIP3 4695 TIP3 H2 HT 0.417000 1.00800 0 + 38352 TIP3 4696 TIP3 OH2 OT -0.834000 15.9994 0 + 38353 TIP3 4696 TIP3 H1 HT 0.417000 1.00800 0 + 38354 TIP3 4696 TIP3 H2 HT 0.417000 1.00800 0 + 38355 TIP3 4697 TIP3 OH2 OT -0.834000 15.9994 0 + 38356 TIP3 4697 TIP3 H1 HT 0.417000 1.00800 0 + 38357 TIP3 4697 TIP3 H2 HT 0.417000 1.00800 0 + 38358 TIP3 4698 TIP3 OH2 OT -0.834000 15.9994 0 + 38359 TIP3 4698 TIP3 H1 HT 0.417000 1.00800 0 + 38360 TIP3 4698 TIP3 H2 HT 0.417000 1.00800 0 + 38361 TIP3 4699 TIP3 OH2 OT -0.834000 15.9994 0 + 38362 TIP3 4699 TIP3 H1 HT 0.417000 1.00800 0 + 38363 TIP3 4699 TIP3 H2 HT 0.417000 1.00800 0 + 38364 TIP3 4700 TIP3 OH2 OT -0.834000 15.9994 0 + 38365 TIP3 4700 TIP3 H1 HT 0.417000 1.00800 0 + 38366 TIP3 4700 TIP3 H2 HT 0.417000 1.00800 0 + 38367 TIP3 4701 TIP3 OH2 OT -0.834000 15.9994 0 + 38368 TIP3 4701 TIP3 H1 HT 0.417000 1.00800 0 + 38369 TIP3 4701 TIP3 H2 HT 0.417000 1.00800 0 + 38370 TIP3 4702 TIP3 OH2 OT -0.834000 15.9994 0 + 38371 TIP3 4702 TIP3 H1 HT 0.417000 1.00800 0 + 38372 TIP3 4702 TIP3 H2 HT 0.417000 1.00800 0 + 38373 TIP3 4703 TIP3 OH2 OT -0.834000 15.9994 0 + 38374 TIP3 4703 TIP3 H1 HT 0.417000 1.00800 0 + 38375 TIP3 4703 TIP3 H2 HT 0.417000 1.00800 0 + 38376 TIP3 4704 TIP3 OH2 OT -0.834000 15.9994 0 + 38377 TIP3 4704 TIP3 H1 HT 0.417000 1.00800 0 + 38378 TIP3 4704 TIP3 H2 HT 0.417000 1.00800 0 + 38379 TIP3 4705 TIP3 OH2 OT -0.834000 15.9994 0 + 38380 TIP3 4705 TIP3 H1 HT 0.417000 1.00800 0 + 38381 TIP3 4705 TIP3 H2 HT 0.417000 1.00800 0 + 38382 TIP3 4706 TIP3 OH2 OT -0.834000 15.9994 0 + 38383 TIP3 4706 TIP3 H1 HT 0.417000 1.00800 0 + 38384 TIP3 4706 TIP3 H2 HT 0.417000 1.00800 0 + 38385 TIP3 4707 TIP3 OH2 OT -0.834000 15.9994 0 + 38386 TIP3 4707 TIP3 H1 HT 0.417000 1.00800 0 + 38387 TIP3 4707 TIP3 H2 HT 0.417000 1.00800 0 + 38388 TIP3 4708 TIP3 OH2 OT -0.834000 15.9994 0 + 38389 TIP3 4708 TIP3 H1 HT 0.417000 1.00800 0 + 38390 TIP3 4708 TIP3 H2 HT 0.417000 1.00800 0 + 38391 TIP3 4709 TIP3 OH2 OT -0.834000 15.9994 0 + 38392 TIP3 4709 TIP3 H1 HT 0.417000 1.00800 0 + 38393 TIP3 4709 TIP3 H2 HT 0.417000 1.00800 0 + 38394 TIP3 4710 TIP3 OH2 OT -0.834000 15.9994 0 + 38395 TIP3 4710 TIP3 H1 HT 0.417000 1.00800 0 + 38396 TIP3 4710 TIP3 H2 HT 0.417000 1.00800 0 + 38397 TIP3 4711 TIP3 OH2 OT -0.834000 15.9994 0 + 38398 TIP3 4711 TIP3 H1 HT 0.417000 1.00800 0 + 38399 TIP3 4711 TIP3 H2 HT 0.417000 1.00800 0 + 38400 TIP3 4712 TIP3 OH2 OT -0.834000 15.9994 0 + 38401 TIP3 4712 TIP3 H1 HT 0.417000 1.00800 0 + 38402 TIP3 4712 TIP3 H2 HT 0.417000 1.00800 0 + 38403 TIP3 4713 TIP3 OH2 OT -0.834000 15.9994 0 + 38404 TIP3 4713 TIP3 H1 HT 0.417000 1.00800 0 + 38405 TIP3 4713 TIP3 H2 HT 0.417000 1.00800 0 + 38406 TIP3 4714 TIP3 OH2 OT -0.834000 15.9994 0 + 38407 TIP3 4714 TIP3 H1 HT 0.417000 1.00800 0 + 38408 TIP3 4714 TIP3 H2 HT 0.417000 1.00800 0 + 38409 TIP3 4715 TIP3 OH2 OT -0.834000 15.9994 0 + 38410 TIP3 4715 TIP3 H1 HT 0.417000 1.00800 0 + 38411 TIP3 4715 TIP3 H2 HT 0.417000 1.00800 0 + 38412 TIP3 4716 TIP3 OH2 OT -0.834000 15.9994 0 + 38413 TIP3 4716 TIP3 H1 HT 0.417000 1.00800 0 + 38414 TIP3 4716 TIP3 H2 HT 0.417000 1.00800 0 + 38415 TIP3 4717 TIP3 OH2 OT -0.834000 15.9994 0 + 38416 TIP3 4717 TIP3 H1 HT 0.417000 1.00800 0 + 38417 TIP3 4717 TIP3 H2 HT 0.417000 1.00800 0 + 38418 TIP3 4718 TIP3 OH2 OT -0.834000 15.9994 0 + 38419 TIP3 4718 TIP3 H1 HT 0.417000 1.00800 0 + 38420 TIP3 4718 TIP3 H2 HT 0.417000 1.00800 0 + 38421 TIP3 4719 TIP3 OH2 OT -0.834000 15.9994 0 + 38422 TIP3 4719 TIP3 H1 HT 0.417000 1.00800 0 + 38423 TIP3 4719 TIP3 H2 HT 0.417000 1.00800 0 + 38424 TIP3 4720 TIP3 OH2 OT -0.834000 15.9994 0 + 38425 TIP3 4720 TIP3 H1 HT 0.417000 1.00800 0 + 38426 TIP3 4720 TIP3 H2 HT 0.417000 1.00800 0 + 38427 TIP3 4721 TIP3 OH2 OT -0.834000 15.9994 0 + 38428 TIP3 4721 TIP3 H1 HT 0.417000 1.00800 0 + 38429 TIP3 4721 TIP3 H2 HT 0.417000 1.00800 0 + 38430 TIP3 4722 TIP3 OH2 OT -0.834000 15.9994 0 + 38431 TIP3 4722 TIP3 H1 HT 0.417000 1.00800 0 + 38432 TIP3 4722 TIP3 H2 HT 0.417000 1.00800 0 + 38433 TIP3 4723 TIP3 OH2 OT -0.834000 15.9994 0 + 38434 TIP3 4723 TIP3 H1 HT 0.417000 1.00800 0 + 38435 TIP3 4723 TIP3 H2 HT 0.417000 1.00800 0 + 38436 TIP3 4724 TIP3 OH2 OT -0.834000 15.9994 0 + 38437 TIP3 4724 TIP3 H1 HT 0.417000 1.00800 0 + 38438 TIP3 4724 TIP3 H2 HT 0.417000 1.00800 0 + 38439 TIP3 4725 TIP3 OH2 OT -0.834000 15.9994 0 + 38440 TIP3 4725 TIP3 H1 HT 0.417000 1.00800 0 + 38441 TIP3 4725 TIP3 H2 HT 0.417000 1.00800 0 + 38442 TIP3 4726 TIP3 OH2 OT -0.834000 15.9994 0 + 38443 TIP3 4726 TIP3 H1 HT 0.417000 1.00800 0 + 38444 TIP3 4726 TIP3 H2 HT 0.417000 1.00800 0 + 38445 TIP3 4727 TIP3 OH2 OT -0.834000 15.9994 0 + 38446 TIP3 4727 TIP3 H1 HT 0.417000 1.00800 0 + 38447 TIP3 4727 TIP3 H2 HT 0.417000 1.00800 0 + 38448 TIP3 4728 TIP3 OH2 OT -0.834000 15.9994 0 + 38449 TIP3 4728 TIP3 H1 HT 0.417000 1.00800 0 + 38450 TIP3 4728 TIP3 H2 HT 0.417000 1.00800 0 + 38451 TIP3 4729 TIP3 OH2 OT -0.834000 15.9994 0 + 38452 TIP3 4729 TIP3 H1 HT 0.417000 1.00800 0 + 38453 TIP3 4729 TIP3 H2 HT 0.417000 1.00800 0 + 38454 TIP3 4730 TIP3 OH2 OT -0.834000 15.9994 0 + 38455 TIP3 4730 TIP3 H1 HT 0.417000 1.00800 0 + 38456 TIP3 4730 TIP3 H2 HT 0.417000 1.00800 0 + 38457 TIP3 4731 TIP3 OH2 OT -0.834000 15.9994 0 + 38458 TIP3 4731 TIP3 H1 HT 0.417000 1.00800 0 + 38459 TIP3 4731 TIP3 H2 HT 0.417000 1.00800 0 + 38460 TIP3 4732 TIP3 OH2 OT -0.834000 15.9994 0 + 38461 TIP3 4732 TIP3 H1 HT 0.417000 1.00800 0 + 38462 TIP3 4732 TIP3 H2 HT 0.417000 1.00800 0 + 38463 TIP3 4733 TIP3 OH2 OT -0.834000 15.9994 0 + 38464 TIP3 4733 TIP3 H1 HT 0.417000 1.00800 0 + 38465 TIP3 4733 TIP3 H2 HT 0.417000 1.00800 0 + 38466 TIP3 4734 TIP3 OH2 OT -0.834000 15.9994 0 + 38467 TIP3 4734 TIP3 H1 HT 0.417000 1.00800 0 + 38468 TIP3 4734 TIP3 H2 HT 0.417000 1.00800 0 + 38469 TIP3 4735 TIP3 OH2 OT -0.834000 15.9994 0 + 38470 TIP3 4735 TIP3 H1 HT 0.417000 1.00800 0 + 38471 TIP3 4735 TIP3 H2 HT 0.417000 1.00800 0 + 38472 TIP3 4736 TIP3 OH2 OT -0.834000 15.9994 0 + 38473 TIP3 4736 TIP3 H1 HT 0.417000 1.00800 0 + 38474 TIP3 4736 TIP3 H2 HT 0.417000 1.00800 0 + 38475 TIP3 4737 TIP3 OH2 OT -0.834000 15.9994 0 + 38476 TIP3 4737 TIP3 H1 HT 0.417000 1.00800 0 + 38477 TIP3 4737 TIP3 H2 HT 0.417000 1.00800 0 + 38478 TIP3 4738 TIP3 OH2 OT -0.834000 15.9994 0 + 38479 TIP3 4738 TIP3 H1 HT 0.417000 1.00800 0 + 38480 TIP3 4738 TIP3 H2 HT 0.417000 1.00800 0 + 38481 TIP3 4739 TIP3 OH2 OT -0.834000 15.9994 0 + 38482 TIP3 4739 TIP3 H1 HT 0.417000 1.00800 0 + 38483 TIP3 4739 TIP3 H2 HT 0.417000 1.00800 0 + 38484 TIP3 4740 TIP3 OH2 OT -0.834000 15.9994 0 + 38485 TIP3 4740 TIP3 H1 HT 0.417000 1.00800 0 + 38486 TIP3 4740 TIP3 H2 HT 0.417000 1.00800 0 + 38487 TIP3 4741 TIP3 OH2 OT -0.834000 15.9994 0 + 38488 TIP3 4741 TIP3 H1 HT 0.417000 1.00800 0 + 38489 TIP3 4741 TIP3 H2 HT 0.417000 1.00800 0 + 38490 TIP3 4742 TIP3 OH2 OT -0.834000 15.9994 0 + 38491 TIP3 4742 TIP3 H1 HT 0.417000 1.00800 0 + 38492 TIP3 4742 TIP3 H2 HT 0.417000 1.00800 0 + 38493 TIP3 4743 TIP3 OH2 OT -0.834000 15.9994 0 + 38494 TIP3 4743 TIP3 H1 HT 0.417000 1.00800 0 + 38495 TIP3 4743 TIP3 H2 HT 0.417000 1.00800 0 + 38496 TIP3 4744 TIP3 OH2 OT -0.834000 15.9994 0 + 38497 TIP3 4744 TIP3 H1 HT 0.417000 1.00800 0 + 38498 TIP3 4744 TIP3 H2 HT 0.417000 1.00800 0 + 38499 TIP3 4745 TIP3 OH2 OT -0.834000 15.9994 0 + 38500 TIP3 4745 TIP3 H1 HT 0.417000 1.00800 0 + 38501 TIP3 4745 TIP3 H2 HT 0.417000 1.00800 0 + 38502 TIP3 4746 TIP3 OH2 OT -0.834000 15.9994 0 + 38503 TIP3 4746 TIP3 H1 HT 0.417000 1.00800 0 + 38504 TIP3 4746 TIP3 H2 HT 0.417000 1.00800 0 + 38505 TIP3 4747 TIP3 OH2 OT -0.834000 15.9994 0 + 38506 TIP3 4747 TIP3 H1 HT 0.417000 1.00800 0 + 38507 TIP3 4747 TIP3 H2 HT 0.417000 1.00800 0 + 38508 TIP3 4748 TIP3 OH2 OT -0.834000 15.9994 0 + 38509 TIP3 4748 TIP3 H1 HT 0.417000 1.00800 0 + 38510 TIP3 4748 TIP3 H2 HT 0.417000 1.00800 0 + 38511 TIP3 4749 TIP3 OH2 OT -0.834000 15.9994 0 + 38512 TIP3 4749 TIP3 H1 HT 0.417000 1.00800 0 + 38513 TIP3 4749 TIP3 H2 HT 0.417000 1.00800 0 + 38514 TIP3 4750 TIP3 OH2 OT -0.834000 15.9994 0 + 38515 TIP3 4750 TIP3 H1 HT 0.417000 1.00800 0 + 38516 TIP3 4750 TIP3 H2 HT 0.417000 1.00800 0 + 38517 TIP3 4751 TIP3 OH2 OT -0.834000 15.9994 0 + 38518 TIP3 4751 TIP3 H1 HT 0.417000 1.00800 0 + 38519 TIP3 4751 TIP3 H2 HT 0.417000 1.00800 0 + 38520 TIP3 4752 TIP3 OH2 OT -0.834000 15.9994 0 + 38521 TIP3 4752 TIP3 H1 HT 0.417000 1.00800 0 + 38522 TIP3 4752 TIP3 H2 HT 0.417000 1.00800 0 + 38523 TIP3 4753 TIP3 OH2 OT -0.834000 15.9994 0 + 38524 TIP3 4753 TIP3 H1 HT 0.417000 1.00800 0 + 38525 TIP3 4753 TIP3 H2 HT 0.417000 1.00800 0 + 38526 TIP3 4754 TIP3 OH2 OT -0.834000 15.9994 0 + 38527 TIP3 4754 TIP3 H1 HT 0.417000 1.00800 0 + 38528 TIP3 4754 TIP3 H2 HT 0.417000 1.00800 0 + 38529 TIP3 4755 TIP3 OH2 OT -0.834000 15.9994 0 + 38530 TIP3 4755 TIP3 H1 HT 0.417000 1.00800 0 + 38531 TIP3 4755 TIP3 H2 HT 0.417000 1.00800 0 + 38532 TIP3 4756 TIP3 OH2 OT -0.834000 15.9994 0 + 38533 TIP3 4756 TIP3 H1 HT 0.417000 1.00800 0 + 38534 TIP3 4756 TIP3 H2 HT 0.417000 1.00800 0 + 38535 TIP3 4757 TIP3 OH2 OT -0.834000 15.9994 0 + 38536 TIP3 4757 TIP3 H1 HT 0.417000 1.00800 0 + 38537 TIP3 4757 TIP3 H2 HT 0.417000 1.00800 0 + 38538 TIP3 4758 TIP3 OH2 OT -0.834000 15.9994 0 + 38539 TIP3 4758 TIP3 H1 HT 0.417000 1.00800 0 + 38540 TIP3 4758 TIP3 H2 HT 0.417000 1.00800 0 + 38541 TIP3 4759 TIP3 OH2 OT -0.834000 15.9994 0 + 38542 TIP3 4759 TIP3 H1 HT 0.417000 1.00800 0 + 38543 TIP3 4759 TIP3 H2 HT 0.417000 1.00800 0 + 38544 TIP3 4760 TIP3 OH2 OT -0.834000 15.9994 0 + 38545 TIP3 4760 TIP3 H1 HT 0.417000 1.00800 0 + 38546 TIP3 4760 TIP3 H2 HT 0.417000 1.00800 0 + 38547 TIP3 4761 TIP3 OH2 OT -0.834000 15.9994 0 + 38548 TIP3 4761 TIP3 H1 HT 0.417000 1.00800 0 + 38549 TIP3 4761 TIP3 H2 HT 0.417000 1.00800 0 + 38550 TIP3 4762 TIP3 OH2 OT -0.834000 15.9994 0 + 38551 TIP3 4762 TIP3 H1 HT 0.417000 1.00800 0 + 38552 TIP3 4762 TIP3 H2 HT 0.417000 1.00800 0 + 38553 TIP3 4763 TIP3 OH2 OT -0.834000 15.9994 0 + 38554 TIP3 4763 TIP3 H1 HT 0.417000 1.00800 0 + 38555 TIP3 4763 TIP3 H2 HT 0.417000 1.00800 0 + 38556 TIP3 4764 TIP3 OH2 OT -0.834000 15.9994 0 + 38557 TIP3 4764 TIP3 H1 HT 0.417000 1.00800 0 + 38558 TIP3 4764 TIP3 H2 HT 0.417000 1.00800 0 + 38559 TIP3 4765 TIP3 OH2 OT -0.834000 15.9994 0 + 38560 TIP3 4765 TIP3 H1 HT 0.417000 1.00800 0 + 38561 TIP3 4765 TIP3 H2 HT 0.417000 1.00800 0 + 38562 TIP3 4766 TIP3 OH2 OT -0.834000 15.9994 0 + 38563 TIP3 4766 TIP3 H1 HT 0.417000 1.00800 0 + 38564 TIP3 4766 TIP3 H2 HT 0.417000 1.00800 0 + 38565 TIP3 4767 TIP3 OH2 OT -0.834000 15.9994 0 + 38566 TIP3 4767 TIP3 H1 HT 0.417000 1.00800 0 + 38567 TIP3 4767 TIP3 H2 HT 0.417000 1.00800 0 + 38568 TIP3 4768 TIP3 OH2 OT -0.834000 15.9994 0 + 38569 TIP3 4768 TIP3 H1 HT 0.417000 1.00800 0 + 38570 TIP3 4768 TIP3 H2 HT 0.417000 1.00800 0 + 38571 TIP3 4769 TIP3 OH2 OT -0.834000 15.9994 0 + 38572 TIP3 4769 TIP3 H1 HT 0.417000 1.00800 0 + 38573 TIP3 4769 TIP3 H2 HT 0.417000 1.00800 0 + 38574 TIP3 4770 TIP3 OH2 OT -0.834000 15.9994 0 + 38575 TIP3 4770 TIP3 H1 HT 0.417000 1.00800 0 + 38576 TIP3 4770 TIP3 H2 HT 0.417000 1.00800 0 + 38577 TIP3 4771 TIP3 OH2 OT -0.834000 15.9994 0 + 38578 TIP3 4771 TIP3 H1 HT 0.417000 1.00800 0 + 38579 TIP3 4771 TIP3 H2 HT 0.417000 1.00800 0 + 38580 TIP3 4772 TIP3 OH2 OT -0.834000 15.9994 0 + 38581 TIP3 4772 TIP3 H1 HT 0.417000 1.00800 0 + 38582 TIP3 4772 TIP3 H2 HT 0.417000 1.00800 0 + 38583 TIP3 4773 TIP3 OH2 OT -0.834000 15.9994 0 + 38584 TIP3 4773 TIP3 H1 HT 0.417000 1.00800 0 + 38585 TIP3 4773 TIP3 H2 HT 0.417000 1.00800 0 + 38586 TIP3 4774 TIP3 OH2 OT -0.834000 15.9994 0 + 38587 TIP3 4774 TIP3 H1 HT 0.417000 1.00800 0 + 38588 TIP3 4774 TIP3 H2 HT 0.417000 1.00800 0 + 38589 TIP3 4775 TIP3 OH2 OT -0.834000 15.9994 0 + 38590 TIP3 4775 TIP3 H1 HT 0.417000 1.00800 0 + 38591 TIP3 4775 TIP3 H2 HT 0.417000 1.00800 0 + 38592 TIP3 4776 TIP3 OH2 OT -0.834000 15.9994 0 + 38593 TIP3 4776 TIP3 H1 HT 0.417000 1.00800 0 + 38594 TIP3 4776 TIP3 H2 HT 0.417000 1.00800 0 + 38595 TIP3 4777 TIP3 OH2 OT -0.834000 15.9994 0 + 38596 TIP3 4777 TIP3 H1 HT 0.417000 1.00800 0 + 38597 TIP3 4777 TIP3 H2 HT 0.417000 1.00800 0 + 38598 TIP3 4778 TIP3 OH2 OT -0.834000 15.9994 0 + 38599 TIP3 4778 TIP3 H1 HT 0.417000 1.00800 0 + 38600 TIP3 4778 TIP3 H2 HT 0.417000 1.00800 0 + 38601 TIP3 4779 TIP3 OH2 OT -0.834000 15.9994 0 + 38602 TIP3 4779 TIP3 H1 HT 0.417000 1.00800 0 + 38603 TIP3 4779 TIP3 H2 HT 0.417000 1.00800 0 + 38604 TIP3 4780 TIP3 OH2 OT -0.834000 15.9994 0 + 38605 TIP3 4780 TIP3 H1 HT 0.417000 1.00800 0 + 38606 TIP3 4780 TIP3 H2 HT 0.417000 1.00800 0 + 38607 TIP3 4781 TIP3 OH2 OT -0.834000 15.9994 0 + 38608 TIP3 4781 TIP3 H1 HT 0.417000 1.00800 0 + 38609 TIP3 4781 TIP3 H2 HT 0.417000 1.00800 0 + 38610 TIP3 4782 TIP3 OH2 OT -0.834000 15.9994 0 + 38611 TIP3 4782 TIP3 H1 HT 0.417000 1.00800 0 + 38612 TIP3 4782 TIP3 H2 HT 0.417000 1.00800 0 + 38613 TIP3 4783 TIP3 OH2 OT -0.834000 15.9994 0 + 38614 TIP3 4783 TIP3 H1 HT 0.417000 1.00800 0 + 38615 TIP3 4783 TIP3 H2 HT 0.417000 1.00800 0 + 38616 TIP3 4784 TIP3 OH2 OT -0.834000 15.9994 0 + 38617 TIP3 4784 TIP3 H1 HT 0.417000 1.00800 0 + 38618 TIP3 4784 TIP3 H2 HT 0.417000 1.00800 0 + 38619 TIP3 4785 TIP3 OH2 OT -0.834000 15.9994 0 + 38620 TIP3 4785 TIP3 H1 HT 0.417000 1.00800 0 + 38621 TIP3 4785 TIP3 H2 HT 0.417000 1.00800 0 + 38622 TIP3 4786 TIP3 OH2 OT -0.834000 15.9994 0 + 38623 TIP3 4786 TIP3 H1 HT 0.417000 1.00800 0 + 38624 TIP3 4786 TIP3 H2 HT 0.417000 1.00800 0 + 38625 TIP3 4787 TIP3 OH2 OT -0.834000 15.9994 0 + 38626 TIP3 4787 TIP3 H1 HT 0.417000 1.00800 0 + 38627 TIP3 4787 TIP3 H2 HT 0.417000 1.00800 0 + 38628 TIP3 4788 TIP3 OH2 OT -0.834000 15.9994 0 + 38629 TIP3 4788 TIP3 H1 HT 0.417000 1.00800 0 + 38630 TIP3 4788 TIP3 H2 HT 0.417000 1.00800 0 + 38631 TIP3 4789 TIP3 OH2 OT -0.834000 15.9994 0 + 38632 TIP3 4789 TIP3 H1 HT 0.417000 1.00800 0 + 38633 TIP3 4789 TIP3 H2 HT 0.417000 1.00800 0 + 38634 TIP3 4790 TIP3 OH2 OT -0.834000 15.9994 0 + 38635 TIP3 4790 TIP3 H1 HT 0.417000 1.00800 0 + 38636 TIP3 4790 TIP3 H2 HT 0.417000 1.00800 0 + 38637 TIP3 4791 TIP3 OH2 OT -0.834000 15.9994 0 + 38638 TIP3 4791 TIP3 H1 HT 0.417000 1.00800 0 + 38639 TIP3 4791 TIP3 H2 HT 0.417000 1.00800 0 + 38640 TIP3 4792 TIP3 OH2 OT -0.834000 15.9994 0 + 38641 TIP3 4792 TIP3 H1 HT 0.417000 1.00800 0 + 38642 TIP3 4792 TIP3 H2 HT 0.417000 1.00800 0 + 38643 TIP3 4793 TIP3 OH2 OT -0.834000 15.9994 0 + 38644 TIP3 4793 TIP3 H1 HT 0.417000 1.00800 0 + 38645 TIP3 4793 TIP3 H2 HT 0.417000 1.00800 0 + 38646 TIP3 4794 TIP3 OH2 OT -0.834000 15.9994 0 + 38647 TIP3 4794 TIP3 H1 HT 0.417000 1.00800 0 + 38648 TIP3 4794 TIP3 H2 HT 0.417000 1.00800 0 + 38649 TIP3 4795 TIP3 OH2 OT -0.834000 15.9994 0 + 38650 TIP3 4795 TIP3 H1 HT 0.417000 1.00800 0 + 38651 TIP3 4795 TIP3 H2 HT 0.417000 1.00800 0 + 38652 TIP3 4796 TIP3 OH2 OT -0.834000 15.9994 0 + 38653 TIP3 4796 TIP3 H1 HT 0.417000 1.00800 0 + 38654 TIP3 4796 TIP3 H2 HT 0.417000 1.00800 0 + 38655 TIP3 4797 TIP3 OH2 OT -0.834000 15.9994 0 + 38656 TIP3 4797 TIP3 H1 HT 0.417000 1.00800 0 + 38657 TIP3 4797 TIP3 H2 HT 0.417000 1.00800 0 + 38658 TIP3 4798 TIP3 OH2 OT -0.834000 15.9994 0 + 38659 TIP3 4798 TIP3 H1 HT 0.417000 1.00800 0 + 38660 TIP3 4798 TIP3 H2 HT 0.417000 1.00800 0 + 38661 TIP3 4799 TIP3 OH2 OT -0.834000 15.9994 0 + 38662 TIP3 4799 TIP3 H1 HT 0.417000 1.00800 0 + 38663 TIP3 4799 TIP3 H2 HT 0.417000 1.00800 0 + 38664 TIP3 4800 TIP3 OH2 OT -0.834000 15.9994 0 + 38665 TIP3 4800 TIP3 H1 HT 0.417000 1.00800 0 + 38666 TIP3 4800 TIP3 H2 HT 0.417000 1.00800 0 + 38667 TIP3 4801 TIP3 OH2 OT -0.834000 15.9994 0 + 38668 TIP3 4801 TIP3 H1 HT 0.417000 1.00800 0 + 38669 TIP3 4801 TIP3 H2 HT 0.417000 1.00800 0 + 38670 TIP3 4802 TIP3 OH2 OT -0.834000 15.9994 0 + 38671 TIP3 4802 TIP3 H1 HT 0.417000 1.00800 0 + 38672 TIP3 4802 TIP3 H2 HT 0.417000 1.00800 0 + 38673 TIP3 4803 TIP3 OH2 OT -0.834000 15.9994 0 + 38674 TIP3 4803 TIP3 H1 HT 0.417000 1.00800 0 + 38675 TIP3 4803 TIP3 H2 HT 0.417000 1.00800 0 + 38676 TIP3 4804 TIP3 OH2 OT -0.834000 15.9994 0 + 38677 TIP3 4804 TIP3 H1 HT 0.417000 1.00800 0 + 38678 TIP3 4804 TIP3 H2 HT 0.417000 1.00800 0 + 38679 TIP3 4805 TIP3 OH2 OT -0.834000 15.9994 0 + 38680 TIP3 4805 TIP3 H1 HT 0.417000 1.00800 0 + 38681 TIP3 4805 TIP3 H2 HT 0.417000 1.00800 0 + 38682 TIP3 4806 TIP3 OH2 OT -0.834000 15.9994 0 + 38683 TIP3 4806 TIP3 H1 HT 0.417000 1.00800 0 + 38684 TIP3 4806 TIP3 H2 HT 0.417000 1.00800 0 + 38685 TIP3 4807 TIP3 OH2 OT -0.834000 15.9994 0 + 38686 TIP3 4807 TIP3 H1 HT 0.417000 1.00800 0 + 38687 TIP3 4807 TIP3 H2 HT 0.417000 1.00800 0 + 38688 TIP3 4808 TIP3 OH2 OT -0.834000 15.9994 0 + 38689 TIP3 4808 TIP3 H1 HT 0.417000 1.00800 0 + 38690 TIP3 4808 TIP3 H2 HT 0.417000 1.00800 0 + 38691 TIP3 4809 TIP3 OH2 OT -0.834000 15.9994 0 + 38692 TIP3 4809 TIP3 H1 HT 0.417000 1.00800 0 + 38693 TIP3 4809 TIP3 H2 HT 0.417000 1.00800 0 + 38694 TIP3 4810 TIP3 OH2 OT -0.834000 15.9994 0 + 38695 TIP3 4810 TIP3 H1 HT 0.417000 1.00800 0 + 38696 TIP3 4810 TIP3 H2 HT 0.417000 1.00800 0 + 38697 TIP3 4811 TIP3 OH2 OT -0.834000 15.9994 0 + 38698 TIP3 4811 TIP3 H1 HT 0.417000 1.00800 0 + 38699 TIP3 4811 TIP3 H2 HT 0.417000 1.00800 0 + 38700 TIP3 4812 TIP3 OH2 OT -0.834000 15.9994 0 + 38701 TIP3 4812 TIP3 H1 HT 0.417000 1.00800 0 + 38702 TIP3 4812 TIP3 H2 HT 0.417000 1.00800 0 + 38703 TIP3 4813 TIP3 OH2 OT -0.834000 15.9994 0 + 38704 TIP3 4813 TIP3 H1 HT 0.417000 1.00800 0 + 38705 TIP3 4813 TIP3 H2 HT 0.417000 1.00800 0 + 38706 TIP3 4814 TIP3 OH2 OT -0.834000 15.9994 0 + 38707 TIP3 4814 TIP3 H1 HT 0.417000 1.00800 0 + 38708 TIP3 4814 TIP3 H2 HT 0.417000 1.00800 0 + 38709 TIP3 4815 TIP3 OH2 OT -0.834000 15.9994 0 + 38710 TIP3 4815 TIP3 H1 HT 0.417000 1.00800 0 + 38711 TIP3 4815 TIP3 H2 HT 0.417000 1.00800 0 + 38712 TIP3 4816 TIP3 OH2 OT -0.834000 15.9994 0 + 38713 TIP3 4816 TIP3 H1 HT 0.417000 1.00800 0 + 38714 TIP3 4816 TIP3 H2 HT 0.417000 1.00800 0 + 38715 TIP3 4817 TIP3 OH2 OT -0.834000 15.9994 0 + 38716 TIP3 4817 TIP3 H1 HT 0.417000 1.00800 0 + 38717 TIP3 4817 TIP3 H2 HT 0.417000 1.00800 0 + 38718 TIP3 4818 TIP3 OH2 OT -0.834000 15.9994 0 + 38719 TIP3 4818 TIP3 H1 HT 0.417000 1.00800 0 + 38720 TIP3 4818 TIP3 H2 HT 0.417000 1.00800 0 + 38721 TIP3 4819 TIP3 OH2 OT -0.834000 15.9994 0 + 38722 TIP3 4819 TIP3 H1 HT 0.417000 1.00800 0 + 38723 TIP3 4819 TIP3 H2 HT 0.417000 1.00800 0 + 38724 TIP3 4820 TIP3 OH2 OT -0.834000 15.9994 0 + 38725 TIP3 4820 TIP3 H1 HT 0.417000 1.00800 0 + 38726 TIP3 4820 TIP3 H2 HT 0.417000 1.00800 0 + 38727 TIP3 4821 TIP3 OH2 OT -0.834000 15.9994 0 + 38728 TIP3 4821 TIP3 H1 HT 0.417000 1.00800 0 + 38729 TIP3 4821 TIP3 H2 HT 0.417000 1.00800 0 + 38730 TIP3 4822 TIP3 OH2 OT -0.834000 15.9994 0 + 38731 TIP3 4822 TIP3 H1 HT 0.417000 1.00800 0 + 38732 TIP3 4822 TIP3 H2 HT 0.417000 1.00800 0 + 38733 TIP3 4823 TIP3 OH2 OT -0.834000 15.9994 0 + 38734 TIP3 4823 TIP3 H1 HT 0.417000 1.00800 0 + 38735 TIP3 4823 TIP3 H2 HT 0.417000 1.00800 0 + 38736 TIP3 4824 TIP3 OH2 OT -0.834000 15.9994 0 + 38737 TIP3 4824 TIP3 H1 HT 0.417000 1.00800 0 + 38738 TIP3 4824 TIP3 H2 HT 0.417000 1.00800 0 + 38739 TIP3 4825 TIP3 OH2 OT -0.834000 15.9994 0 + 38740 TIP3 4825 TIP3 H1 HT 0.417000 1.00800 0 + 38741 TIP3 4825 TIP3 H2 HT 0.417000 1.00800 0 + 38742 TIP3 4826 TIP3 OH2 OT -0.834000 15.9994 0 + 38743 TIP3 4826 TIP3 H1 HT 0.417000 1.00800 0 + 38744 TIP3 4826 TIP3 H2 HT 0.417000 1.00800 0 + 38745 TIP3 4827 TIP3 OH2 OT -0.834000 15.9994 0 + 38746 TIP3 4827 TIP3 H1 HT 0.417000 1.00800 0 + 38747 TIP3 4827 TIP3 H2 HT 0.417000 1.00800 0 + 38748 TIP3 4828 TIP3 OH2 OT -0.834000 15.9994 0 + 38749 TIP3 4828 TIP3 H1 HT 0.417000 1.00800 0 + 38750 TIP3 4828 TIP3 H2 HT 0.417000 1.00800 0 + 38751 TIP3 4829 TIP3 OH2 OT -0.834000 15.9994 0 + 38752 TIP3 4829 TIP3 H1 HT 0.417000 1.00800 0 + 38753 TIP3 4829 TIP3 H2 HT 0.417000 1.00800 0 + 38754 TIP3 4830 TIP3 OH2 OT -0.834000 15.9994 0 + 38755 TIP3 4830 TIP3 H1 HT 0.417000 1.00800 0 + 38756 TIP3 4830 TIP3 H2 HT 0.417000 1.00800 0 + 38757 TIP3 4831 TIP3 OH2 OT -0.834000 15.9994 0 + 38758 TIP3 4831 TIP3 H1 HT 0.417000 1.00800 0 + 38759 TIP3 4831 TIP3 H2 HT 0.417000 1.00800 0 + 38760 TIP3 4832 TIP3 OH2 OT -0.834000 15.9994 0 + 38761 TIP3 4832 TIP3 H1 HT 0.417000 1.00800 0 + 38762 TIP3 4832 TIP3 H2 HT 0.417000 1.00800 0 + 38763 TIP3 4833 TIP3 OH2 OT -0.834000 15.9994 0 + 38764 TIP3 4833 TIP3 H1 HT 0.417000 1.00800 0 + 38765 TIP3 4833 TIP3 H2 HT 0.417000 1.00800 0 + 38766 TIP3 4834 TIP3 OH2 OT -0.834000 15.9994 0 + 38767 TIP3 4834 TIP3 H1 HT 0.417000 1.00800 0 + 38768 TIP3 4834 TIP3 H2 HT 0.417000 1.00800 0 + 38769 TIP3 4835 TIP3 OH2 OT -0.834000 15.9994 0 + 38770 TIP3 4835 TIP3 H1 HT 0.417000 1.00800 0 + 38771 TIP3 4835 TIP3 H2 HT 0.417000 1.00800 0 + 38772 TIP3 4836 TIP3 OH2 OT -0.834000 15.9994 0 + 38773 TIP3 4836 TIP3 H1 HT 0.417000 1.00800 0 + 38774 TIP3 4836 TIP3 H2 HT 0.417000 1.00800 0 + 38775 TIP3 4837 TIP3 OH2 OT -0.834000 15.9994 0 + 38776 TIP3 4837 TIP3 H1 HT 0.417000 1.00800 0 + 38777 TIP3 4837 TIP3 H2 HT 0.417000 1.00800 0 + 38778 TIP3 4838 TIP3 OH2 OT -0.834000 15.9994 0 + 38779 TIP3 4838 TIP3 H1 HT 0.417000 1.00800 0 + 38780 TIP3 4838 TIP3 H2 HT 0.417000 1.00800 0 + 38781 TIP3 4839 TIP3 OH2 OT -0.834000 15.9994 0 + 38782 TIP3 4839 TIP3 H1 HT 0.417000 1.00800 0 + 38783 TIP3 4839 TIP3 H2 HT 0.417000 1.00800 0 + 38784 TIP3 4840 TIP3 OH2 OT -0.834000 15.9994 0 + 38785 TIP3 4840 TIP3 H1 HT 0.417000 1.00800 0 + 38786 TIP3 4840 TIP3 H2 HT 0.417000 1.00800 0 + 38787 TIP3 4841 TIP3 OH2 OT -0.834000 15.9994 0 + 38788 TIP3 4841 TIP3 H1 HT 0.417000 1.00800 0 + 38789 TIP3 4841 TIP3 H2 HT 0.417000 1.00800 0 + 38790 TIP3 4842 TIP3 OH2 OT -0.834000 15.9994 0 + 38791 TIP3 4842 TIP3 H1 HT 0.417000 1.00800 0 + 38792 TIP3 4842 TIP3 H2 HT 0.417000 1.00800 0 + 38793 TIP3 4843 TIP3 OH2 OT -0.834000 15.9994 0 + 38794 TIP3 4843 TIP3 H1 HT 0.417000 1.00800 0 + 38795 TIP3 4843 TIP3 H2 HT 0.417000 1.00800 0 + 38796 TIP3 4844 TIP3 OH2 OT -0.834000 15.9994 0 + 38797 TIP3 4844 TIP3 H1 HT 0.417000 1.00800 0 + 38798 TIP3 4844 TIP3 H2 HT 0.417000 1.00800 0 + 38799 TIP3 4845 TIP3 OH2 OT -0.834000 15.9994 0 + 38800 TIP3 4845 TIP3 H1 HT 0.417000 1.00800 0 + 38801 TIP3 4845 TIP3 H2 HT 0.417000 1.00800 0 + 38802 TIP3 4846 TIP3 OH2 OT -0.834000 15.9994 0 + 38803 TIP3 4846 TIP3 H1 HT 0.417000 1.00800 0 + 38804 TIP3 4846 TIP3 H2 HT 0.417000 1.00800 0 + 38805 TIP3 4847 TIP3 OH2 OT -0.834000 15.9994 0 + 38806 TIP3 4847 TIP3 H1 HT 0.417000 1.00800 0 + 38807 TIP3 4847 TIP3 H2 HT 0.417000 1.00800 0 + 38808 TIP3 4848 TIP3 OH2 OT -0.834000 15.9994 0 + 38809 TIP3 4848 TIP3 H1 HT 0.417000 1.00800 0 + 38810 TIP3 4848 TIP3 H2 HT 0.417000 1.00800 0 + 38811 TIP3 4849 TIP3 OH2 OT -0.834000 15.9994 0 + 38812 TIP3 4849 TIP3 H1 HT 0.417000 1.00800 0 + 38813 TIP3 4849 TIP3 H2 HT 0.417000 1.00800 0 + 38814 TIP3 4850 TIP3 OH2 OT -0.834000 15.9994 0 + 38815 TIP3 4850 TIP3 H1 HT 0.417000 1.00800 0 + 38816 TIP3 4850 TIP3 H2 HT 0.417000 1.00800 0 + 38817 TIP3 4851 TIP3 OH2 OT -0.834000 15.9994 0 + 38818 TIP3 4851 TIP3 H1 HT 0.417000 1.00800 0 + 38819 TIP3 4851 TIP3 H2 HT 0.417000 1.00800 0 + 38820 TIP3 4852 TIP3 OH2 OT -0.834000 15.9994 0 + 38821 TIP3 4852 TIP3 H1 HT 0.417000 1.00800 0 + 38822 TIP3 4852 TIP3 H2 HT 0.417000 1.00800 0 + 38823 TIP3 4853 TIP3 OH2 OT -0.834000 15.9994 0 + 38824 TIP3 4853 TIP3 H1 HT 0.417000 1.00800 0 + 38825 TIP3 4853 TIP3 H2 HT 0.417000 1.00800 0 + 38826 TIP3 4854 TIP3 OH2 OT -0.834000 15.9994 0 + 38827 TIP3 4854 TIP3 H1 HT 0.417000 1.00800 0 + 38828 TIP3 4854 TIP3 H2 HT 0.417000 1.00800 0 + 38829 TIP3 4855 TIP3 OH2 OT -0.834000 15.9994 0 + 38830 TIP3 4855 TIP3 H1 HT 0.417000 1.00800 0 + 38831 TIP3 4855 TIP3 H2 HT 0.417000 1.00800 0 + 38832 TIP3 4856 TIP3 OH2 OT -0.834000 15.9994 0 + 38833 TIP3 4856 TIP3 H1 HT 0.417000 1.00800 0 + 38834 TIP3 4856 TIP3 H2 HT 0.417000 1.00800 0 + 38835 TIP3 4857 TIP3 OH2 OT -0.834000 15.9994 0 + 38836 TIP3 4857 TIP3 H1 HT 0.417000 1.00800 0 + 38837 TIP3 4857 TIP3 H2 HT 0.417000 1.00800 0 + 38838 TIP3 4858 TIP3 OH2 OT -0.834000 15.9994 0 + 38839 TIP3 4858 TIP3 H1 HT 0.417000 1.00800 0 + 38840 TIP3 4858 TIP3 H2 HT 0.417000 1.00800 0 + 38841 TIP3 4859 TIP3 OH2 OT -0.834000 15.9994 0 + 38842 TIP3 4859 TIP3 H1 HT 0.417000 1.00800 0 + 38843 TIP3 4859 TIP3 H2 HT 0.417000 1.00800 0 + 38844 TIP3 4860 TIP3 OH2 OT -0.834000 15.9994 0 + 38845 TIP3 4860 TIP3 H1 HT 0.417000 1.00800 0 + 38846 TIP3 4860 TIP3 H2 HT 0.417000 1.00800 0 + 38847 TIP3 4861 TIP3 OH2 OT -0.834000 15.9994 0 + 38848 TIP3 4861 TIP3 H1 HT 0.417000 1.00800 0 + 38849 TIP3 4861 TIP3 H2 HT 0.417000 1.00800 0 + 38850 TIP3 4862 TIP3 OH2 OT -0.834000 15.9994 0 + 38851 TIP3 4862 TIP3 H1 HT 0.417000 1.00800 0 + 38852 TIP3 4862 TIP3 H2 HT 0.417000 1.00800 0 + 38853 TIP3 4863 TIP3 OH2 OT -0.834000 15.9994 0 + 38854 TIP3 4863 TIP3 H1 HT 0.417000 1.00800 0 + 38855 TIP3 4863 TIP3 H2 HT 0.417000 1.00800 0 + 38856 TIP3 4864 TIP3 OH2 OT -0.834000 15.9994 0 + 38857 TIP3 4864 TIP3 H1 HT 0.417000 1.00800 0 + 38858 TIP3 4864 TIP3 H2 HT 0.417000 1.00800 0 + 38859 TIP3 4865 TIP3 OH2 OT -0.834000 15.9994 0 + 38860 TIP3 4865 TIP3 H1 HT 0.417000 1.00800 0 + 38861 TIP3 4865 TIP3 H2 HT 0.417000 1.00800 0 + 38862 TIP3 4866 TIP3 OH2 OT -0.834000 15.9994 0 + 38863 TIP3 4866 TIP3 H1 HT 0.417000 1.00800 0 + 38864 TIP3 4866 TIP3 H2 HT 0.417000 1.00800 0 + 38865 TIP3 4867 TIP3 OH2 OT -0.834000 15.9994 0 + 38866 TIP3 4867 TIP3 H1 HT 0.417000 1.00800 0 + 38867 TIP3 4867 TIP3 H2 HT 0.417000 1.00800 0 + 38868 TIP3 4868 TIP3 OH2 OT -0.834000 15.9994 0 + 38869 TIP3 4868 TIP3 H1 HT 0.417000 1.00800 0 + 38870 TIP3 4868 TIP3 H2 HT 0.417000 1.00800 0 + 38871 TIP3 4869 TIP3 OH2 OT -0.834000 15.9994 0 + 38872 TIP3 4869 TIP3 H1 HT 0.417000 1.00800 0 + 38873 TIP3 4869 TIP3 H2 HT 0.417000 1.00800 0 + 38874 TIP3 4870 TIP3 OH2 OT -0.834000 15.9994 0 + 38875 TIP3 4870 TIP3 H1 HT 0.417000 1.00800 0 + 38876 TIP3 4870 TIP3 H2 HT 0.417000 1.00800 0 + 38877 TIP3 4871 TIP3 OH2 OT -0.834000 15.9994 0 + 38878 TIP3 4871 TIP3 H1 HT 0.417000 1.00800 0 + 38879 TIP3 4871 TIP3 H2 HT 0.417000 1.00800 0 + 38880 TIP3 4872 TIP3 OH2 OT -0.834000 15.9994 0 + 38881 TIP3 4872 TIP3 H1 HT 0.417000 1.00800 0 + 38882 TIP3 4872 TIP3 H2 HT 0.417000 1.00800 0 + 38883 TIP3 4873 TIP3 OH2 OT -0.834000 15.9994 0 + 38884 TIP3 4873 TIP3 H1 HT 0.417000 1.00800 0 + 38885 TIP3 4873 TIP3 H2 HT 0.417000 1.00800 0 + 38886 TIP3 4874 TIP3 OH2 OT -0.834000 15.9994 0 + 38887 TIP3 4874 TIP3 H1 HT 0.417000 1.00800 0 + 38888 TIP3 4874 TIP3 H2 HT 0.417000 1.00800 0 + 38889 TIP3 4875 TIP3 OH2 OT -0.834000 15.9994 0 + 38890 TIP3 4875 TIP3 H1 HT 0.417000 1.00800 0 + 38891 TIP3 4875 TIP3 H2 HT 0.417000 1.00800 0 + 38892 TIP3 4876 TIP3 OH2 OT -0.834000 15.9994 0 + 38893 TIP3 4876 TIP3 H1 HT 0.417000 1.00800 0 + 38894 TIP3 4876 TIP3 H2 HT 0.417000 1.00800 0 + 38895 TIP3 4877 TIP3 OH2 OT -0.834000 15.9994 0 + 38896 TIP3 4877 TIP3 H1 HT 0.417000 1.00800 0 + 38897 TIP3 4877 TIP3 H2 HT 0.417000 1.00800 0 + 38898 TIP3 4878 TIP3 OH2 OT -0.834000 15.9994 0 + 38899 TIP3 4878 TIP3 H1 HT 0.417000 1.00800 0 + 38900 TIP3 4878 TIP3 H2 HT 0.417000 1.00800 0 + 38901 TIP3 4879 TIP3 OH2 OT -0.834000 15.9994 0 + 38902 TIP3 4879 TIP3 H1 HT 0.417000 1.00800 0 + 38903 TIP3 4879 TIP3 H2 HT 0.417000 1.00800 0 + 38904 TIP3 4880 TIP3 OH2 OT -0.834000 15.9994 0 + 38905 TIP3 4880 TIP3 H1 HT 0.417000 1.00800 0 + 38906 TIP3 4880 TIP3 H2 HT 0.417000 1.00800 0 + 38907 TIP3 4881 TIP3 OH2 OT -0.834000 15.9994 0 + 38908 TIP3 4881 TIP3 H1 HT 0.417000 1.00800 0 + 38909 TIP3 4881 TIP3 H2 HT 0.417000 1.00800 0 + 38910 TIP3 4882 TIP3 OH2 OT -0.834000 15.9994 0 + 38911 TIP3 4882 TIP3 H1 HT 0.417000 1.00800 0 + 38912 TIP3 4882 TIP3 H2 HT 0.417000 1.00800 0 + 38913 TIP3 4883 TIP3 OH2 OT -0.834000 15.9994 0 + 38914 TIP3 4883 TIP3 H1 HT 0.417000 1.00800 0 + 38915 TIP3 4883 TIP3 H2 HT 0.417000 1.00800 0 + 38916 TIP3 4884 TIP3 OH2 OT -0.834000 15.9994 0 + 38917 TIP3 4884 TIP3 H1 HT 0.417000 1.00800 0 + 38918 TIP3 4884 TIP3 H2 HT 0.417000 1.00800 0 + 38919 TIP3 4885 TIP3 OH2 OT -0.834000 15.9994 0 + 38920 TIP3 4885 TIP3 H1 HT 0.417000 1.00800 0 + 38921 TIP3 4885 TIP3 H2 HT 0.417000 1.00800 0 + 38922 TIP3 4886 TIP3 OH2 OT -0.834000 15.9994 0 + 38923 TIP3 4886 TIP3 H1 HT 0.417000 1.00800 0 + 38924 TIP3 4886 TIP3 H2 HT 0.417000 1.00800 0 + 38925 TIP3 4887 TIP3 OH2 OT -0.834000 15.9994 0 + 38926 TIP3 4887 TIP3 H1 HT 0.417000 1.00800 0 + 38927 TIP3 4887 TIP3 H2 HT 0.417000 1.00800 0 + 38928 TIP3 4888 TIP3 OH2 OT -0.834000 15.9994 0 + 38929 TIP3 4888 TIP3 H1 HT 0.417000 1.00800 0 + 38930 TIP3 4888 TIP3 H2 HT 0.417000 1.00800 0 + 38931 TIP3 4889 TIP3 OH2 OT -0.834000 15.9994 0 + 38932 TIP3 4889 TIP3 H1 HT 0.417000 1.00800 0 + 38933 TIP3 4889 TIP3 H2 HT 0.417000 1.00800 0 + 38934 TIP3 4890 TIP3 OH2 OT -0.834000 15.9994 0 + 38935 TIP3 4890 TIP3 H1 HT 0.417000 1.00800 0 + 38936 TIP3 4890 TIP3 H2 HT 0.417000 1.00800 0 + 38937 TIP3 4891 TIP3 OH2 OT -0.834000 15.9994 0 + 38938 TIP3 4891 TIP3 H1 HT 0.417000 1.00800 0 + 38939 TIP3 4891 TIP3 H2 HT 0.417000 1.00800 0 + 38940 TIP3 4892 TIP3 OH2 OT -0.834000 15.9994 0 + 38941 TIP3 4892 TIP3 H1 HT 0.417000 1.00800 0 + 38942 TIP3 4892 TIP3 H2 HT 0.417000 1.00800 0 + 38943 TIP3 4893 TIP3 OH2 OT -0.834000 15.9994 0 + 38944 TIP3 4893 TIP3 H1 HT 0.417000 1.00800 0 + 38945 TIP3 4893 TIP3 H2 HT 0.417000 1.00800 0 + 38946 TIP3 4894 TIP3 OH2 OT -0.834000 15.9994 0 + 38947 TIP3 4894 TIP3 H1 HT 0.417000 1.00800 0 + 38948 TIP3 4894 TIP3 H2 HT 0.417000 1.00800 0 + 38949 TIP3 4895 TIP3 OH2 OT -0.834000 15.9994 0 + 38950 TIP3 4895 TIP3 H1 HT 0.417000 1.00800 0 + 38951 TIP3 4895 TIP3 H2 HT 0.417000 1.00800 0 + 38952 TIP3 4896 TIP3 OH2 OT -0.834000 15.9994 0 + 38953 TIP3 4896 TIP3 H1 HT 0.417000 1.00800 0 + 38954 TIP3 4896 TIP3 H2 HT 0.417000 1.00800 0 + 38955 TIP3 4897 TIP3 OH2 OT -0.834000 15.9994 0 + 38956 TIP3 4897 TIP3 H1 HT 0.417000 1.00800 0 + 38957 TIP3 4897 TIP3 H2 HT 0.417000 1.00800 0 + 38958 TIP3 4898 TIP3 OH2 OT -0.834000 15.9994 0 + 38959 TIP3 4898 TIP3 H1 HT 0.417000 1.00800 0 + 38960 TIP3 4898 TIP3 H2 HT 0.417000 1.00800 0 + 38961 TIP3 4899 TIP3 OH2 OT -0.834000 15.9994 0 + 38962 TIP3 4899 TIP3 H1 HT 0.417000 1.00800 0 + 38963 TIP3 4899 TIP3 H2 HT 0.417000 1.00800 0 + 38964 TIP3 4900 TIP3 OH2 OT -0.834000 15.9994 0 + 38965 TIP3 4900 TIP3 H1 HT 0.417000 1.00800 0 + 38966 TIP3 4900 TIP3 H2 HT 0.417000 1.00800 0 + 38967 TIP3 4901 TIP3 OH2 OT -0.834000 15.9994 0 + 38968 TIP3 4901 TIP3 H1 HT 0.417000 1.00800 0 + 38969 TIP3 4901 TIP3 H2 HT 0.417000 1.00800 0 + 38970 TIP3 4902 TIP3 OH2 OT -0.834000 15.9994 0 + 38971 TIP3 4902 TIP3 H1 HT 0.417000 1.00800 0 + 38972 TIP3 4902 TIP3 H2 HT 0.417000 1.00800 0 + 38973 TIP3 4903 TIP3 OH2 OT -0.834000 15.9994 0 + 38974 TIP3 4903 TIP3 H1 HT 0.417000 1.00800 0 + 38975 TIP3 4903 TIP3 H2 HT 0.417000 1.00800 0 + 38976 TIP3 4904 TIP3 OH2 OT -0.834000 15.9994 0 + 38977 TIP3 4904 TIP3 H1 HT 0.417000 1.00800 0 + 38978 TIP3 4904 TIP3 H2 HT 0.417000 1.00800 0 + 38979 TIP3 4905 TIP3 OH2 OT -0.834000 15.9994 0 + 38980 TIP3 4905 TIP3 H1 HT 0.417000 1.00800 0 + 38981 TIP3 4905 TIP3 H2 HT 0.417000 1.00800 0 + 38982 TIP3 4906 TIP3 OH2 OT -0.834000 15.9994 0 + 38983 TIP3 4906 TIP3 H1 HT 0.417000 1.00800 0 + 38984 TIP3 4906 TIP3 H2 HT 0.417000 1.00800 0 + 38985 TIP3 4907 TIP3 OH2 OT -0.834000 15.9994 0 + 38986 TIP3 4907 TIP3 H1 HT 0.417000 1.00800 0 + 38987 TIP3 4907 TIP3 H2 HT 0.417000 1.00800 0 + 38988 TIP3 4908 TIP3 OH2 OT -0.834000 15.9994 0 + 38989 TIP3 4908 TIP3 H1 HT 0.417000 1.00800 0 + 38990 TIP3 4908 TIP3 H2 HT 0.417000 1.00800 0 + 38991 TIP3 4909 TIP3 OH2 OT -0.834000 15.9994 0 + 38992 TIP3 4909 TIP3 H1 HT 0.417000 1.00800 0 + 38993 TIP3 4909 TIP3 H2 HT 0.417000 1.00800 0 + 38994 TIP3 4910 TIP3 OH2 OT -0.834000 15.9994 0 + 38995 TIP3 4910 TIP3 H1 HT 0.417000 1.00800 0 + 38996 TIP3 4910 TIP3 H2 HT 0.417000 1.00800 0 + 38997 TIP3 4911 TIP3 OH2 OT -0.834000 15.9994 0 + 38998 TIP3 4911 TIP3 H1 HT 0.417000 1.00800 0 + 38999 TIP3 4911 TIP3 H2 HT 0.417000 1.00800 0 + 39000 TIP3 4912 TIP3 OH2 OT -0.834000 15.9994 0 + 39001 TIP3 4912 TIP3 H1 HT 0.417000 1.00800 0 + 39002 TIP3 4912 TIP3 H2 HT 0.417000 1.00800 0 + 39003 TIP3 4913 TIP3 OH2 OT -0.834000 15.9994 0 + 39004 TIP3 4913 TIP3 H1 HT 0.417000 1.00800 0 + 39005 TIP3 4913 TIP3 H2 HT 0.417000 1.00800 0 + 39006 TIP3 4914 TIP3 OH2 OT -0.834000 15.9994 0 + 39007 TIP3 4914 TIP3 H1 HT 0.417000 1.00800 0 + 39008 TIP3 4914 TIP3 H2 HT 0.417000 1.00800 0 + 39009 TIP3 4915 TIP3 OH2 OT -0.834000 15.9994 0 + 39010 TIP3 4915 TIP3 H1 HT 0.417000 1.00800 0 + 39011 TIP3 4915 TIP3 H2 HT 0.417000 1.00800 0 + 39012 TIP3 4916 TIP3 OH2 OT -0.834000 15.9994 0 + 39013 TIP3 4916 TIP3 H1 HT 0.417000 1.00800 0 + 39014 TIP3 4916 TIP3 H2 HT 0.417000 1.00800 0 + 39015 TIP3 4917 TIP3 OH2 OT -0.834000 15.9994 0 + 39016 TIP3 4917 TIP3 H1 HT 0.417000 1.00800 0 + 39017 TIP3 4917 TIP3 H2 HT 0.417000 1.00800 0 + 39018 TIP3 4918 TIP3 OH2 OT -0.834000 15.9994 0 + 39019 TIP3 4918 TIP3 H1 HT 0.417000 1.00800 0 + 39020 TIP3 4918 TIP3 H2 HT 0.417000 1.00800 0 + 39021 TIP3 4919 TIP3 OH2 OT -0.834000 15.9994 0 + 39022 TIP3 4919 TIP3 H1 HT 0.417000 1.00800 0 + 39023 TIP3 4919 TIP3 H2 HT 0.417000 1.00800 0 + 39024 TIP3 4920 TIP3 OH2 OT -0.834000 15.9994 0 + 39025 TIP3 4920 TIP3 H1 HT 0.417000 1.00800 0 + 39026 TIP3 4920 TIP3 H2 HT 0.417000 1.00800 0 + 39027 TIP3 4921 TIP3 OH2 OT -0.834000 15.9994 0 + 39028 TIP3 4921 TIP3 H1 HT 0.417000 1.00800 0 + 39029 TIP3 4921 TIP3 H2 HT 0.417000 1.00800 0 + 39030 TIP3 4922 TIP3 OH2 OT -0.834000 15.9994 0 + 39031 TIP3 4922 TIP3 H1 HT 0.417000 1.00800 0 + 39032 TIP3 4922 TIP3 H2 HT 0.417000 1.00800 0 + 39033 TIP3 4923 TIP3 OH2 OT -0.834000 15.9994 0 + 39034 TIP3 4923 TIP3 H1 HT 0.417000 1.00800 0 + 39035 TIP3 4923 TIP3 H2 HT 0.417000 1.00800 0 + 39036 TIP3 4924 TIP3 OH2 OT -0.834000 15.9994 0 + 39037 TIP3 4924 TIP3 H1 HT 0.417000 1.00800 0 + 39038 TIP3 4924 TIP3 H2 HT 0.417000 1.00800 0 + 39039 TIP3 4925 TIP3 OH2 OT -0.834000 15.9994 0 + 39040 TIP3 4925 TIP3 H1 HT 0.417000 1.00800 0 + 39041 TIP3 4925 TIP3 H2 HT 0.417000 1.00800 0 + 39042 TIP3 4926 TIP3 OH2 OT -0.834000 15.9994 0 + 39043 TIP3 4926 TIP3 H1 HT 0.417000 1.00800 0 + 39044 TIP3 4926 TIP3 H2 HT 0.417000 1.00800 0 + 39045 TIP3 4927 TIP3 OH2 OT -0.834000 15.9994 0 + 39046 TIP3 4927 TIP3 H1 HT 0.417000 1.00800 0 + 39047 TIP3 4927 TIP3 H2 HT 0.417000 1.00800 0 + 39048 TIP3 4928 TIP3 OH2 OT -0.834000 15.9994 0 + 39049 TIP3 4928 TIP3 H1 HT 0.417000 1.00800 0 + 39050 TIP3 4928 TIP3 H2 HT 0.417000 1.00800 0 + 39051 TIP3 4929 TIP3 OH2 OT -0.834000 15.9994 0 + 39052 TIP3 4929 TIP3 H1 HT 0.417000 1.00800 0 + 39053 TIP3 4929 TIP3 H2 HT 0.417000 1.00800 0 + 39054 TIP3 4930 TIP3 OH2 OT -0.834000 15.9994 0 + 39055 TIP3 4930 TIP3 H1 HT 0.417000 1.00800 0 + 39056 TIP3 4930 TIP3 H2 HT 0.417000 1.00800 0 + 39057 TIP3 4931 TIP3 OH2 OT -0.834000 15.9994 0 + 39058 TIP3 4931 TIP3 H1 HT 0.417000 1.00800 0 + 39059 TIP3 4931 TIP3 H2 HT 0.417000 1.00800 0 + 39060 TIP3 4932 TIP3 OH2 OT -0.834000 15.9994 0 + 39061 TIP3 4932 TIP3 H1 HT 0.417000 1.00800 0 + 39062 TIP3 4932 TIP3 H2 HT 0.417000 1.00800 0 + 39063 TIP3 4933 TIP3 OH2 OT -0.834000 15.9994 0 + 39064 TIP3 4933 TIP3 H1 HT 0.417000 1.00800 0 + 39065 TIP3 4933 TIP3 H2 HT 0.417000 1.00800 0 + 39066 TIP3 4934 TIP3 OH2 OT -0.834000 15.9994 0 + 39067 TIP3 4934 TIP3 H1 HT 0.417000 1.00800 0 + 39068 TIP3 4934 TIP3 H2 HT 0.417000 1.00800 0 + 39069 TIP3 4935 TIP3 OH2 OT -0.834000 15.9994 0 + 39070 TIP3 4935 TIP3 H1 HT 0.417000 1.00800 0 + 39071 TIP3 4935 TIP3 H2 HT 0.417000 1.00800 0 + 39072 TIP3 4936 TIP3 OH2 OT -0.834000 15.9994 0 + 39073 TIP3 4936 TIP3 H1 HT 0.417000 1.00800 0 + 39074 TIP3 4936 TIP3 H2 HT 0.417000 1.00800 0 + 39075 TIP3 4937 TIP3 OH2 OT -0.834000 15.9994 0 + 39076 TIP3 4937 TIP3 H1 HT 0.417000 1.00800 0 + 39077 TIP3 4937 TIP3 H2 HT 0.417000 1.00800 0 + 39078 TIP3 4938 TIP3 OH2 OT -0.834000 15.9994 0 + 39079 TIP3 4938 TIP3 H1 HT 0.417000 1.00800 0 + 39080 TIP3 4938 TIP3 H2 HT 0.417000 1.00800 0 + 39081 TIP3 4939 TIP3 OH2 OT -0.834000 15.9994 0 + 39082 TIP3 4939 TIP3 H1 HT 0.417000 1.00800 0 + 39083 TIP3 4939 TIP3 H2 HT 0.417000 1.00800 0 + 39084 TIP3 4940 TIP3 OH2 OT -0.834000 15.9994 0 + 39085 TIP3 4940 TIP3 H1 HT 0.417000 1.00800 0 + 39086 TIP3 4940 TIP3 H2 HT 0.417000 1.00800 0 + 39087 TIP3 4941 TIP3 OH2 OT -0.834000 15.9994 0 + 39088 TIP3 4941 TIP3 H1 HT 0.417000 1.00800 0 + 39089 TIP3 4941 TIP3 H2 HT 0.417000 1.00800 0 + 39090 TIP3 4942 TIP3 OH2 OT -0.834000 15.9994 0 + 39091 TIP3 4942 TIP3 H1 HT 0.417000 1.00800 0 + 39092 TIP3 4942 TIP3 H2 HT 0.417000 1.00800 0 + 39093 TIP3 4943 TIP3 OH2 OT -0.834000 15.9994 0 + 39094 TIP3 4943 TIP3 H1 HT 0.417000 1.00800 0 + 39095 TIP3 4943 TIP3 H2 HT 0.417000 1.00800 0 + 39096 TIP3 4944 TIP3 OH2 OT -0.834000 15.9994 0 + 39097 TIP3 4944 TIP3 H1 HT 0.417000 1.00800 0 + 39098 TIP3 4944 TIP3 H2 HT 0.417000 1.00800 0 + 39099 TIP3 4945 TIP3 OH2 OT -0.834000 15.9994 0 + 39100 TIP3 4945 TIP3 H1 HT 0.417000 1.00800 0 + 39101 TIP3 4945 TIP3 H2 HT 0.417000 1.00800 0 + 39102 TIP3 4946 TIP3 OH2 OT -0.834000 15.9994 0 + 39103 TIP3 4946 TIP3 H1 HT 0.417000 1.00800 0 + 39104 TIP3 4946 TIP3 H2 HT 0.417000 1.00800 0 + 39105 TIP3 4947 TIP3 OH2 OT -0.834000 15.9994 0 + 39106 TIP3 4947 TIP3 H1 HT 0.417000 1.00800 0 + 39107 TIP3 4947 TIP3 H2 HT 0.417000 1.00800 0 + 39108 TIP3 4948 TIP3 OH2 OT -0.834000 15.9994 0 + 39109 TIP3 4948 TIP3 H1 HT 0.417000 1.00800 0 + 39110 TIP3 4948 TIP3 H2 HT 0.417000 1.00800 0 + 39111 TIP3 4949 TIP3 OH2 OT -0.834000 15.9994 0 + 39112 TIP3 4949 TIP3 H1 HT 0.417000 1.00800 0 + 39113 TIP3 4949 TIP3 H2 HT 0.417000 1.00800 0 + 39114 TIP3 4950 TIP3 OH2 OT -0.834000 15.9994 0 + 39115 TIP3 4950 TIP3 H1 HT 0.417000 1.00800 0 + 39116 TIP3 4950 TIP3 H2 HT 0.417000 1.00800 0 + 39117 TIP3 4951 TIP3 OH2 OT -0.834000 15.9994 0 + 39118 TIP3 4951 TIP3 H1 HT 0.417000 1.00800 0 + 39119 TIP3 4951 TIP3 H2 HT 0.417000 1.00800 0 + 39120 TIP3 4952 TIP3 OH2 OT -0.834000 15.9994 0 + 39121 TIP3 4952 TIP3 H1 HT 0.417000 1.00800 0 + 39122 TIP3 4952 TIP3 H2 HT 0.417000 1.00800 0 + 39123 TIP3 4953 TIP3 OH2 OT -0.834000 15.9994 0 + 39124 TIP3 4953 TIP3 H1 HT 0.417000 1.00800 0 + 39125 TIP3 4953 TIP3 H2 HT 0.417000 1.00800 0 + 39126 TIP3 4954 TIP3 OH2 OT -0.834000 15.9994 0 + 39127 TIP3 4954 TIP3 H1 HT 0.417000 1.00800 0 + 39128 TIP3 4954 TIP3 H2 HT 0.417000 1.00800 0 + 39129 TIP3 4955 TIP3 OH2 OT -0.834000 15.9994 0 + 39130 TIP3 4955 TIP3 H1 HT 0.417000 1.00800 0 + 39131 TIP3 4955 TIP3 H2 HT 0.417000 1.00800 0 + 39132 TIP3 4956 TIP3 OH2 OT -0.834000 15.9994 0 + 39133 TIP3 4956 TIP3 H1 HT 0.417000 1.00800 0 + 39134 TIP3 4956 TIP3 H2 HT 0.417000 1.00800 0 + 39135 TIP3 4957 TIP3 OH2 OT -0.834000 15.9994 0 + 39136 TIP3 4957 TIP3 H1 HT 0.417000 1.00800 0 + 39137 TIP3 4957 TIP3 H2 HT 0.417000 1.00800 0 + 39138 TIP3 4958 TIP3 OH2 OT -0.834000 15.9994 0 + 39139 TIP3 4958 TIP3 H1 HT 0.417000 1.00800 0 + 39140 TIP3 4958 TIP3 H2 HT 0.417000 1.00800 0 + 39141 TIP3 4959 TIP3 OH2 OT -0.834000 15.9994 0 + 39142 TIP3 4959 TIP3 H1 HT 0.417000 1.00800 0 + 39143 TIP3 4959 TIP3 H2 HT 0.417000 1.00800 0 + 39144 TIP3 4960 TIP3 OH2 OT -0.834000 15.9994 0 + 39145 TIP3 4960 TIP3 H1 HT 0.417000 1.00800 0 + 39146 TIP3 4960 TIP3 H2 HT 0.417000 1.00800 0 + 39147 TIP3 4961 TIP3 OH2 OT -0.834000 15.9994 0 + 39148 TIP3 4961 TIP3 H1 HT 0.417000 1.00800 0 + 39149 TIP3 4961 TIP3 H2 HT 0.417000 1.00800 0 + 39150 TIP3 4962 TIP3 OH2 OT -0.834000 15.9994 0 + 39151 TIP3 4962 TIP3 H1 HT 0.417000 1.00800 0 + 39152 TIP3 4962 TIP3 H2 HT 0.417000 1.00800 0 + 39153 TIP3 4963 TIP3 OH2 OT -0.834000 15.9994 0 + 39154 TIP3 4963 TIP3 H1 HT 0.417000 1.00800 0 + 39155 TIP3 4963 TIP3 H2 HT 0.417000 1.00800 0 + 39156 TIP3 4964 TIP3 OH2 OT -0.834000 15.9994 0 + 39157 TIP3 4964 TIP3 H1 HT 0.417000 1.00800 0 + 39158 TIP3 4964 TIP3 H2 HT 0.417000 1.00800 0 + 39159 TIP3 4965 TIP3 OH2 OT -0.834000 15.9994 0 + 39160 TIP3 4965 TIP3 H1 HT 0.417000 1.00800 0 + 39161 TIP3 4965 TIP3 H2 HT 0.417000 1.00800 0 + 39162 TIP3 4966 TIP3 OH2 OT -0.834000 15.9994 0 + 39163 TIP3 4966 TIP3 H1 HT 0.417000 1.00800 0 + 39164 TIP3 4966 TIP3 H2 HT 0.417000 1.00800 0 + 39165 TIP3 4967 TIP3 OH2 OT -0.834000 15.9994 0 + 39166 TIP3 4967 TIP3 H1 HT 0.417000 1.00800 0 + 39167 TIP3 4967 TIP3 H2 HT 0.417000 1.00800 0 + 39168 TIP3 4968 TIP3 OH2 OT -0.834000 15.9994 0 + 39169 TIP3 4968 TIP3 H1 HT 0.417000 1.00800 0 + 39170 TIP3 4968 TIP3 H2 HT 0.417000 1.00800 0 + 39171 TIP3 4969 TIP3 OH2 OT -0.834000 15.9994 0 + 39172 TIP3 4969 TIP3 H1 HT 0.417000 1.00800 0 + 39173 TIP3 4969 TIP3 H2 HT 0.417000 1.00800 0 + 39174 TIP3 4970 TIP3 OH2 OT -0.834000 15.9994 0 + 39175 TIP3 4970 TIP3 H1 HT 0.417000 1.00800 0 + 39176 TIP3 4970 TIP3 H2 HT 0.417000 1.00800 0 + 39177 TIP3 4971 TIP3 OH2 OT -0.834000 15.9994 0 + 39178 TIP3 4971 TIP3 H1 HT 0.417000 1.00800 0 + 39179 TIP3 4971 TIP3 H2 HT 0.417000 1.00800 0 + 39180 TIP3 4972 TIP3 OH2 OT -0.834000 15.9994 0 + 39181 TIP3 4972 TIP3 H1 HT 0.417000 1.00800 0 + 39182 TIP3 4972 TIP3 H2 HT 0.417000 1.00800 0 + 39183 TIP3 4973 TIP3 OH2 OT -0.834000 15.9994 0 + 39184 TIP3 4973 TIP3 H1 HT 0.417000 1.00800 0 + 39185 TIP3 4973 TIP3 H2 HT 0.417000 1.00800 0 + 39186 TIP3 4974 TIP3 OH2 OT -0.834000 15.9994 0 + 39187 TIP3 4974 TIP3 H1 HT 0.417000 1.00800 0 + 39188 TIP3 4974 TIP3 H2 HT 0.417000 1.00800 0 + 39189 TIP3 4975 TIP3 OH2 OT -0.834000 15.9994 0 + 39190 TIP3 4975 TIP3 H1 HT 0.417000 1.00800 0 + 39191 TIP3 4975 TIP3 H2 HT 0.417000 1.00800 0 + 39192 TIP3 4976 TIP3 OH2 OT -0.834000 15.9994 0 + 39193 TIP3 4976 TIP3 H1 HT 0.417000 1.00800 0 + 39194 TIP3 4976 TIP3 H2 HT 0.417000 1.00800 0 + 39195 TIP3 4977 TIP3 OH2 OT -0.834000 15.9994 0 + 39196 TIP3 4977 TIP3 H1 HT 0.417000 1.00800 0 + 39197 TIP3 4977 TIP3 H2 HT 0.417000 1.00800 0 + 39198 TIP3 4978 TIP3 OH2 OT -0.834000 15.9994 0 + 39199 TIP3 4978 TIP3 H1 HT 0.417000 1.00800 0 + 39200 TIP3 4978 TIP3 H2 HT 0.417000 1.00800 0 + 39201 TIP3 4979 TIP3 OH2 OT -0.834000 15.9994 0 + 39202 TIP3 4979 TIP3 H1 HT 0.417000 1.00800 0 + 39203 TIP3 4979 TIP3 H2 HT 0.417000 1.00800 0 + 39204 TIP3 4980 TIP3 OH2 OT -0.834000 15.9994 0 + 39205 TIP3 4980 TIP3 H1 HT 0.417000 1.00800 0 + 39206 TIP3 4980 TIP3 H2 HT 0.417000 1.00800 0 + 39207 TIP3 4981 TIP3 OH2 OT -0.834000 15.9994 0 + 39208 TIP3 4981 TIP3 H1 HT 0.417000 1.00800 0 + 39209 TIP3 4981 TIP3 H2 HT 0.417000 1.00800 0 + 39210 TIP3 4982 TIP3 OH2 OT -0.834000 15.9994 0 + 39211 TIP3 4982 TIP3 H1 HT 0.417000 1.00800 0 + 39212 TIP3 4982 TIP3 H2 HT 0.417000 1.00800 0 + 39213 TIP3 4983 TIP3 OH2 OT -0.834000 15.9994 0 + 39214 TIP3 4983 TIP3 H1 HT 0.417000 1.00800 0 + 39215 TIP3 4983 TIP3 H2 HT 0.417000 1.00800 0 + 39216 TIP3 4984 TIP3 OH2 OT -0.834000 15.9994 0 + 39217 TIP3 4984 TIP3 H1 HT 0.417000 1.00800 0 + 39218 TIP3 4984 TIP3 H2 HT 0.417000 1.00800 0 + 39219 TIP3 4985 TIP3 OH2 OT -0.834000 15.9994 0 + 39220 TIP3 4985 TIP3 H1 HT 0.417000 1.00800 0 + 39221 TIP3 4985 TIP3 H2 HT 0.417000 1.00800 0 + 39222 TIP3 4986 TIP3 OH2 OT -0.834000 15.9994 0 + 39223 TIP3 4986 TIP3 H1 HT 0.417000 1.00800 0 + 39224 TIP3 4986 TIP3 H2 HT 0.417000 1.00800 0 + 39225 TIP3 4987 TIP3 OH2 OT -0.834000 15.9994 0 + 39226 TIP3 4987 TIP3 H1 HT 0.417000 1.00800 0 + 39227 TIP3 4987 TIP3 H2 HT 0.417000 1.00800 0 + 39228 TIP3 4988 TIP3 OH2 OT -0.834000 15.9994 0 + 39229 TIP3 4988 TIP3 H1 HT 0.417000 1.00800 0 + 39230 TIP3 4988 TIP3 H2 HT 0.417000 1.00800 0 + 39231 TIP3 4989 TIP3 OH2 OT -0.834000 15.9994 0 + 39232 TIP3 4989 TIP3 H1 HT 0.417000 1.00800 0 + 39233 TIP3 4989 TIP3 H2 HT 0.417000 1.00800 0 + 39234 TIP3 4990 TIP3 OH2 OT -0.834000 15.9994 0 + 39235 TIP3 4990 TIP3 H1 HT 0.417000 1.00800 0 + 39236 TIP3 4990 TIP3 H2 HT 0.417000 1.00800 0 + 39237 TIP3 4991 TIP3 OH2 OT -0.834000 15.9994 0 + 39238 TIP3 4991 TIP3 H1 HT 0.417000 1.00800 0 + 39239 TIP3 4991 TIP3 H2 HT 0.417000 1.00800 0 + 39240 TIP3 4992 TIP3 OH2 OT -0.834000 15.9994 0 + 39241 TIP3 4992 TIP3 H1 HT 0.417000 1.00800 0 + 39242 TIP3 4992 TIP3 H2 HT 0.417000 1.00800 0 + 39243 TIP3 4993 TIP3 OH2 OT -0.834000 15.9994 0 + 39244 TIP3 4993 TIP3 H1 HT 0.417000 1.00800 0 + 39245 TIP3 4993 TIP3 H2 HT 0.417000 1.00800 0 + 39246 TIP3 4994 TIP3 OH2 OT -0.834000 15.9994 0 + 39247 TIP3 4994 TIP3 H1 HT 0.417000 1.00800 0 + 39248 TIP3 4994 TIP3 H2 HT 0.417000 1.00800 0 + 39249 TIP3 4995 TIP3 OH2 OT -0.834000 15.9994 0 + 39250 TIP3 4995 TIP3 H1 HT 0.417000 1.00800 0 + 39251 TIP3 4995 TIP3 H2 HT 0.417000 1.00800 0 + 39252 TIP3 4996 TIP3 OH2 OT -0.834000 15.9994 0 + 39253 TIP3 4996 TIP3 H1 HT 0.417000 1.00800 0 + 39254 TIP3 4996 TIP3 H2 HT 0.417000 1.00800 0 + 39255 TIP3 4997 TIP3 OH2 OT -0.834000 15.9994 0 + 39256 TIP3 4997 TIP3 H1 HT 0.417000 1.00800 0 + 39257 TIP3 4997 TIP3 H2 HT 0.417000 1.00800 0 + 39258 TIP3 4998 TIP3 OH2 OT -0.834000 15.9994 0 + 39259 TIP3 4998 TIP3 H1 HT 0.417000 1.00800 0 + 39260 TIP3 4998 TIP3 H2 HT 0.417000 1.00800 0 + 39261 TIP3 4999 TIP3 OH2 OT -0.834000 15.9994 0 + 39262 TIP3 4999 TIP3 H1 HT 0.417000 1.00800 0 + 39263 TIP3 4999 TIP3 H2 HT 0.417000 1.00800 0 + 39264 TIP3 5000 TIP3 OH2 OT -0.834000 15.9994 0 + 39265 TIP3 5000 TIP3 H1 HT 0.417000 1.00800 0 + 39266 TIP3 5000 TIP3 H2 HT 0.417000 1.00800 0 + 39267 TIP3 5001 TIP3 OH2 OT -0.834000 15.9994 0 + 39268 TIP3 5001 TIP3 H1 HT 0.417000 1.00800 0 + 39269 TIP3 5001 TIP3 H2 HT 0.417000 1.00800 0 + 39270 TIP3 5002 TIP3 OH2 OT -0.834000 15.9994 0 + 39271 TIP3 5002 TIP3 H1 HT 0.417000 1.00800 0 + 39272 TIP3 5002 TIP3 H2 HT 0.417000 1.00800 0 + 39273 TIP3 5003 TIP3 OH2 OT -0.834000 15.9994 0 + 39274 TIP3 5003 TIP3 H1 HT 0.417000 1.00800 0 + 39275 TIP3 5003 TIP3 H2 HT 0.417000 1.00800 0 + 39276 TIP3 5004 TIP3 OH2 OT -0.834000 15.9994 0 + 39277 TIP3 5004 TIP3 H1 HT 0.417000 1.00800 0 + 39278 TIP3 5004 TIP3 H2 HT 0.417000 1.00800 0 + 39279 TIP3 5005 TIP3 OH2 OT -0.834000 15.9994 0 + 39280 TIP3 5005 TIP3 H1 HT 0.417000 1.00800 0 + 39281 TIP3 5005 TIP3 H2 HT 0.417000 1.00800 0 + 39282 TIP3 5006 TIP3 OH2 OT -0.834000 15.9994 0 + 39283 TIP3 5006 TIP3 H1 HT 0.417000 1.00800 0 + 39284 TIP3 5006 TIP3 H2 HT 0.417000 1.00800 0 + 39285 TIP3 5007 TIP3 OH2 OT -0.834000 15.9994 0 + 39286 TIP3 5007 TIP3 H1 HT 0.417000 1.00800 0 + 39287 TIP3 5007 TIP3 H2 HT 0.417000 1.00800 0 + 39288 TIP3 5008 TIP3 OH2 OT -0.834000 15.9994 0 + 39289 TIP3 5008 TIP3 H1 HT 0.417000 1.00800 0 + 39290 TIP3 5008 TIP3 H2 HT 0.417000 1.00800 0 + 39291 TIP3 5009 TIP3 OH2 OT -0.834000 15.9994 0 + 39292 TIP3 5009 TIP3 H1 HT 0.417000 1.00800 0 + 39293 TIP3 5009 TIP3 H2 HT 0.417000 1.00800 0 + 39294 TIP3 5010 TIP3 OH2 OT -0.834000 15.9994 0 + 39295 TIP3 5010 TIP3 H1 HT 0.417000 1.00800 0 + 39296 TIP3 5010 TIP3 H2 HT 0.417000 1.00800 0 + 39297 TIP3 5011 TIP3 OH2 OT -0.834000 15.9994 0 + 39298 TIP3 5011 TIP3 H1 HT 0.417000 1.00800 0 + 39299 TIP3 5011 TIP3 H2 HT 0.417000 1.00800 0 + 39300 TIP3 5012 TIP3 OH2 OT -0.834000 15.9994 0 + 39301 TIP3 5012 TIP3 H1 HT 0.417000 1.00800 0 + 39302 TIP3 5012 TIP3 H2 HT 0.417000 1.00800 0 + 39303 TIP3 5013 TIP3 OH2 OT -0.834000 15.9994 0 + 39304 TIP3 5013 TIP3 H1 HT 0.417000 1.00800 0 + 39305 TIP3 5013 TIP3 H2 HT 0.417000 1.00800 0 + 39306 TIP3 5014 TIP3 OH2 OT -0.834000 15.9994 0 + 39307 TIP3 5014 TIP3 H1 HT 0.417000 1.00800 0 + 39308 TIP3 5014 TIP3 H2 HT 0.417000 1.00800 0 + 39309 TIP3 5015 TIP3 OH2 OT -0.834000 15.9994 0 + 39310 TIP3 5015 TIP3 H1 HT 0.417000 1.00800 0 + 39311 TIP3 5015 TIP3 H2 HT 0.417000 1.00800 0 + 39312 TIP3 5016 TIP3 OH2 OT -0.834000 15.9994 0 + 39313 TIP3 5016 TIP3 H1 HT 0.417000 1.00800 0 + 39314 TIP3 5016 TIP3 H2 HT 0.417000 1.00800 0 + 39315 TIP3 5017 TIP3 OH2 OT -0.834000 15.9994 0 + 39316 TIP3 5017 TIP3 H1 HT 0.417000 1.00800 0 + 39317 TIP3 5017 TIP3 H2 HT 0.417000 1.00800 0 + 39318 TIP3 5018 TIP3 OH2 OT -0.834000 15.9994 0 + 39319 TIP3 5018 TIP3 H1 HT 0.417000 1.00800 0 + 39320 TIP3 5018 TIP3 H2 HT 0.417000 1.00800 0 + 39321 TIP3 5019 TIP3 OH2 OT -0.834000 15.9994 0 + 39322 TIP3 5019 TIP3 H1 HT 0.417000 1.00800 0 + 39323 TIP3 5019 TIP3 H2 HT 0.417000 1.00800 0 + 39324 TIP3 5020 TIP3 OH2 OT -0.834000 15.9994 0 + 39325 TIP3 5020 TIP3 H1 HT 0.417000 1.00800 0 + 39326 TIP3 5020 TIP3 H2 HT 0.417000 1.00800 0 + 39327 TIP3 5021 TIP3 OH2 OT -0.834000 15.9994 0 + 39328 TIP3 5021 TIP3 H1 HT 0.417000 1.00800 0 + 39329 TIP3 5021 TIP3 H2 HT 0.417000 1.00800 0 + 39330 TIP3 5022 TIP3 OH2 OT -0.834000 15.9994 0 + 39331 TIP3 5022 TIP3 H1 HT 0.417000 1.00800 0 + 39332 TIP3 5022 TIP3 H2 HT 0.417000 1.00800 0 + 39333 TIP3 5023 TIP3 OH2 OT -0.834000 15.9994 0 + 39334 TIP3 5023 TIP3 H1 HT 0.417000 1.00800 0 + 39335 TIP3 5023 TIP3 H2 HT 0.417000 1.00800 0 + 39336 TIP3 5024 TIP3 OH2 OT -0.834000 15.9994 0 + 39337 TIP3 5024 TIP3 H1 HT 0.417000 1.00800 0 + 39338 TIP3 5024 TIP3 H2 HT 0.417000 1.00800 0 + 39339 TIP3 5025 TIP3 OH2 OT -0.834000 15.9994 0 + 39340 TIP3 5025 TIP3 H1 HT 0.417000 1.00800 0 + 39341 TIP3 5025 TIP3 H2 HT 0.417000 1.00800 0 + 39342 TIP3 5026 TIP3 OH2 OT -0.834000 15.9994 0 + 39343 TIP3 5026 TIP3 H1 HT 0.417000 1.00800 0 + 39344 TIP3 5026 TIP3 H2 HT 0.417000 1.00800 0 + 39345 TIP3 5027 TIP3 OH2 OT -0.834000 15.9994 0 + 39346 TIP3 5027 TIP3 H1 HT 0.417000 1.00800 0 + 39347 TIP3 5027 TIP3 H2 HT 0.417000 1.00800 0 + 39348 TIP3 5028 TIP3 OH2 OT -0.834000 15.9994 0 + 39349 TIP3 5028 TIP3 H1 HT 0.417000 1.00800 0 + 39350 TIP3 5028 TIP3 H2 HT 0.417000 1.00800 0 + 39351 TIP3 5029 TIP3 OH2 OT -0.834000 15.9994 0 + 39352 TIP3 5029 TIP3 H1 HT 0.417000 1.00800 0 + 39353 TIP3 5029 TIP3 H2 HT 0.417000 1.00800 0 + 39354 TIP3 5030 TIP3 OH2 OT -0.834000 15.9994 0 + 39355 TIP3 5030 TIP3 H1 HT 0.417000 1.00800 0 + 39356 TIP3 5030 TIP3 H2 HT 0.417000 1.00800 0 + 39357 TIP3 5031 TIP3 OH2 OT -0.834000 15.9994 0 + 39358 TIP3 5031 TIP3 H1 HT 0.417000 1.00800 0 + 39359 TIP3 5031 TIP3 H2 HT 0.417000 1.00800 0 + 39360 TIP3 5032 TIP3 OH2 OT -0.834000 15.9994 0 + 39361 TIP3 5032 TIP3 H1 HT 0.417000 1.00800 0 + 39362 TIP3 5032 TIP3 H2 HT 0.417000 1.00800 0 + 39363 TIP3 5033 TIP3 OH2 OT -0.834000 15.9994 0 + 39364 TIP3 5033 TIP3 H1 HT 0.417000 1.00800 0 + 39365 TIP3 5033 TIP3 H2 HT 0.417000 1.00800 0 + 39366 TIP3 5034 TIP3 OH2 OT -0.834000 15.9994 0 + 39367 TIP3 5034 TIP3 H1 HT 0.417000 1.00800 0 + 39368 TIP3 5034 TIP3 H2 HT 0.417000 1.00800 0 + 39369 TIP3 5035 TIP3 OH2 OT -0.834000 15.9994 0 + 39370 TIP3 5035 TIP3 H1 HT 0.417000 1.00800 0 + 39371 TIP3 5035 TIP3 H2 HT 0.417000 1.00800 0 + 39372 TIP3 5036 TIP3 OH2 OT -0.834000 15.9994 0 + 39373 TIP3 5036 TIP3 H1 HT 0.417000 1.00800 0 + 39374 TIP3 5036 TIP3 H2 HT 0.417000 1.00800 0 + 39375 TIP3 5037 TIP3 OH2 OT -0.834000 15.9994 0 + 39376 TIP3 5037 TIP3 H1 HT 0.417000 1.00800 0 + 39377 TIP3 5037 TIP3 H2 HT 0.417000 1.00800 0 + 39378 TIP3 5038 TIP3 OH2 OT -0.834000 15.9994 0 + 39379 TIP3 5038 TIP3 H1 HT 0.417000 1.00800 0 + 39380 TIP3 5038 TIP3 H2 HT 0.417000 1.00800 0 + 39381 TIP3 5039 TIP3 OH2 OT -0.834000 15.9994 0 + 39382 TIP3 5039 TIP3 H1 HT 0.417000 1.00800 0 + 39383 TIP3 5039 TIP3 H2 HT 0.417000 1.00800 0 + 39384 TIP3 5040 TIP3 OH2 OT -0.834000 15.9994 0 + 39385 TIP3 5040 TIP3 H1 HT 0.417000 1.00800 0 + 39386 TIP3 5040 TIP3 H2 HT 0.417000 1.00800 0 + 39387 TIP3 5041 TIP3 OH2 OT -0.834000 15.9994 0 + 39388 TIP3 5041 TIP3 H1 HT 0.417000 1.00800 0 + 39389 TIP3 5041 TIP3 H2 HT 0.417000 1.00800 0 + 39390 TIP3 5042 TIP3 OH2 OT -0.834000 15.9994 0 + 39391 TIP3 5042 TIP3 H1 HT 0.417000 1.00800 0 + 39392 TIP3 5042 TIP3 H2 HT 0.417000 1.00800 0 + 39393 TIP3 5043 TIP3 OH2 OT -0.834000 15.9994 0 + 39394 TIP3 5043 TIP3 H1 HT 0.417000 1.00800 0 + 39395 TIP3 5043 TIP3 H2 HT 0.417000 1.00800 0 + 39396 TIP3 5044 TIP3 OH2 OT -0.834000 15.9994 0 + 39397 TIP3 5044 TIP3 H1 HT 0.417000 1.00800 0 + 39398 TIP3 5044 TIP3 H2 HT 0.417000 1.00800 0 + 39399 TIP3 5045 TIP3 OH2 OT -0.834000 15.9994 0 + 39400 TIP3 5045 TIP3 H1 HT 0.417000 1.00800 0 + 39401 TIP3 5045 TIP3 H2 HT 0.417000 1.00800 0 + 39402 TIP3 5046 TIP3 OH2 OT -0.834000 15.9994 0 + 39403 TIP3 5046 TIP3 H1 HT 0.417000 1.00800 0 + 39404 TIP3 5046 TIP3 H2 HT 0.417000 1.00800 0 + 39405 TIP3 5047 TIP3 OH2 OT -0.834000 15.9994 0 + 39406 TIP3 5047 TIP3 H1 HT 0.417000 1.00800 0 + 39407 TIP3 5047 TIP3 H2 HT 0.417000 1.00800 0 + 39408 TIP3 5048 TIP3 OH2 OT -0.834000 15.9994 0 + 39409 TIP3 5048 TIP3 H1 HT 0.417000 1.00800 0 + 39410 TIP3 5048 TIP3 H2 HT 0.417000 1.00800 0 + 39411 TIP3 5049 TIP3 OH2 OT -0.834000 15.9994 0 + 39412 TIP3 5049 TIP3 H1 HT 0.417000 1.00800 0 + 39413 TIP3 5049 TIP3 H2 HT 0.417000 1.00800 0 + 39414 TIP3 5050 TIP3 OH2 OT -0.834000 15.9994 0 + 39415 TIP3 5050 TIP3 H1 HT 0.417000 1.00800 0 + 39416 TIP3 5050 TIP3 H2 HT 0.417000 1.00800 0 + 39417 TIP3 5051 TIP3 OH2 OT -0.834000 15.9994 0 + 39418 TIP3 5051 TIP3 H1 HT 0.417000 1.00800 0 + 39419 TIP3 5051 TIP3 H2 HT 0.417000 1.00800 0 + 39420 TIP3 5052 TIP3 OH2 OT -0.834000 15.9994 0 + 39421 TIP3 5052 TIP3 H1 HT 0.417000 1.00800 0 + 39422 TIP3 5052 TIP3 H2 HT 0.417000 1.00800 0 + 39423 TIP3 5053 TIP3 OH2 OT -0.834000 15.9994 0 + 39424 TIP3 5053 TIP3 H1 HT 0.417000 1.00800 0 + 39425 TIP3 5053 TIP3 H2 HT 0.417000 1.00800 0 + 39426 TIP3 5054 TIP3 OH2 OT -0.834000 15.9994 0 + 39427 TIP3 5054 TIP3 H1 HT 0.417000 1.00800 0 + 39428 TIP3 5054 TIP3 H2 HT 0.417000 1.00800 0 + 39429 TIP3 5055 TIP3 OH2 OT -0.834000 15.9994 0 + 39430 TIP3 5055 TIP3 H1 HT 0.417000 1.00800 0 + 39431 TIP3 5055 TIP3 H2 HT 0.417000 1.00800 0 + 39432 TIP3 5056 TIP3 OH2 OT -0.834000 15.9994 0 + 39433 TIP3 5056 TIP3 H1 HT 0.417000 1.00800 0 + 39434 TIP3 5056 TIP3 H2 HT 0.417000 1.00800 0 + 39435 TIP3 5057 TIP3 OH2 OT -0.834000 15.9994 0 + 39436 TIP3 5057 TIP3 H1 HT 0.417000 1.00800 0 + 39437 TIP3 5057 TIP3 H2 HT 0.417000 1.00800 0 + 39438 TIP3 5058 TIP3 OH2 OT -0.834000 15.9994 0 + 39439 TIP3 5058 TIP3 H1 HT 0.417000 1.00800 0 + 39440 TIP3 5058 TIP3 H2 HT 0.417000 1.00800 0 + 39441 TIP3 5059 TIP3 OH2 OT -0.834000 15.9994 0 + 39442 TIP3 5059 TIP3 H1 HT 0.417000 1.00800 0 + 39443 TIP3 5059 TIP3 H2 HT 0.417000 1.00800 0 + 39444 TIP3 5060 TIP3 OH2 OT -0.834000 15.9994 0 + 39445 TIP3 5060 TIP3 H1 HT 0.417000 1.00800 0 + 39446 TIP3 5060 TIP3 H2 HT 0.417000 1.00800 0 + 39447 TIP3 5061 TIP3 OH2 OT -0.834000 15.9994 0 + 39448 TIP3 5061 TIP3 H1 HT 0.417000 1.00800 0 + 39449 TIP3 5061 TIP3 H2 HT 0.417000 1.00800 0 + 39450 TIP3 5062 TIP3 OH2 OT -0.834000 15.9994 0 + 39451 TIP3 5062 TIP3 H1 HT 0.417000 1.00800 0 + 39452 TIP3 5062 TIP3 H2 HT 0.417000 1.00800 0 + 39453 TIP3 5063 TIP3 OH2 OT -0.834000 15.9994 0 + 39454 TIP3 5063 TIP3 H1 HT 0.417000 1.00800 0 + 39455 TIP3 5063 TIP3 H2 HT 0.417000 1.00800 0 + 39456 TIP3 5064 TIP3 OH2 OT -0.834000 15.9994 0 + 39457 TIP3 5064 TIP3 H1 HT 0.417000 1.00800 0 + 39458 TIP3 5064 TIP3 H2 HT 0.417000 1.00800 0 + 39459 TIP3 5065 TIP3 OH2 OT -0.834000 15.9994 0 + 39460 TIP3 5065 TIP3 H1 HT 0.417000 1.00800 0 + 39461 TIP3 5065 TIP3 H2 HT 0.417000 1.00800 0 + 39462 TIP3 5066 TIP3 OH2 OT -0.834000 15.9994 0 + 39463 TIP3 5066 TIP3 H1 HT 0.417000 1.00800 0 + 39464 TIP3 5066 TIP3 H2 HT 0.417000 1.00800 0 + 39465 TIP3 5067 TIP3 OH2 OT -0.834000 15.9994 0 + 39466 TIP3 5067 TIP3 H1 HT 0.417000 1.00800 0 + 39467 TIP3 5067 TIP3 H2 HT 0.417000 1.00800 0 + 39468 TIP3 5068 TIP3 OH2 OT -0.834000 15.9994 0 + 39469 TIP3 5068 TIP3 H1 HT 0.417000 1.00800 0 + 39470 TIP3 5068 TIP3 H2 HT 0.417000 1.00800 0 + 39471 TIP3 5069 TIP3 OH2 OT -0.834000 15.9994 0 + 39472 TIP3 5069 TIP3 H1 HT 0.417000 1.00800 0 + 39473 TIP3 5069 TIP3 H2 HT 0.417000 1.00800 0 + 39474 TIP3 5070 TIP3 OH2 OT -0.834000 15.9994 0 + 39475 TIP3 5070 TIP3 H1 HT 0.417000 1.00800 0 + 39476 TIP3 5070 TIP3 H2 HT 0.417000 1.00800 0 + 39477 TIP3 5071 TIP3 OH2 OT -0.834000 15.9994 0 + 39478 TIP3 5071 TIP3 H1 HT 0.417000 1.00800 0 + 39479 TIP3 5071 TIP3 H2 HT 0.417000 1.00800 0 + 39480 TIP3 5072 TIP3 OH2 OT -0.834000 15.9994 0 + 39481 TIP3 5072 TIP3 H1 HT 0.417000 1.00800 0 + 39482 TIP3 5072 TIP3 H2 HT 0.417000 1.00800 0 + 39483 TIP3 5073 TIP3 OH2 OT -0.834000 15.9994 0 + 39484 TIP3 5073 TIP3 H1 HT 0.417000 1.00800 0 + 39485 TIP3 5073 TIP3 H2 HT 0.417000 1.00800 0 + 39486 TIP3 5074 TIP3 OH2 OT -0.834000 15.9994 0 + 39487 TIP3 5074 TIP3 H1 HT 0.417000 1.00800 0 + 39488 TIP3 5074 TIP3 H2 HT 0.417000 1.00800 0 + 39489 TIP3 5075 TIP3 OH2 OT -0.834000 15.9994 0 + 39490 TIP3 5075 TIP3 H1 HT 0.417000 1.00800 0 + 39491 TIP3 5075 TIP3 H2 HT 0.417000 1.00800 0 + 39492 TIP3 5076 TIP3 OH2 OT -0.834000 15.9994 0 + 39493 TIP3 5076 TIP3 H1 HT 0.417000 1.00800 0 + 39494 TIP3 5076 TIP3 H2 HT 0.417000 1.00800 0 + 39495 TIP3 5077 TIP3 OH2 OT -0.834000 15.9994 0 + 39496 TIP3 5077 TIP3 H1 HT 0.417000 1.00800 0 + 39497 TIP3 5077 TIP3 H2 HT 0.417000 1.00800 0 + 39498 TIP3 5078 TIP3 OH2 OT -0.834000 15.9994 0 + 39499 TIP3 5078 TIP3 H1 HT 0.417000 1.00800 0 + 39500 TIP3 5078 TIP3 H2 HT 0.417000 1.00800 0 + 39501 TIP3 5079 TIP3 OH2 OT -0.834000 15.9994 0 + 39502 TIP3 5079 TIP3 H1 HT 0.417000 1.00800 0 + 39503 TIP3 5079 TIP3 H2 HT 0.417000 1.00800 0 + 39504 TIP3 5080 TIP3 OH2 OT -0.834000 15.9994 0 + 39505 TIP3 5080 TIP3 H1 HT 0.417000 1.00800 0 + 39506 TIP3 5080 TIP3 H2 HT 0.417000 1.00800 0 + 39507 TIP3 5081 TIP3 OH2 OT -0.834000 15.9994 0 + 39508 TIP3 5081 TIP3 H1 HT 0.417000 1.00800 0 + 39509 TIP3 5081 TIP3 H2 HT 0.417000 1.00800 0 + 39510 TIP3 5082 TIP3 OH2 OT -0.834000 15.9994 0 + 39511 TIP3 5082 TIP3 H1 HT 0.417000 1.00800 0 + 39512 TIP3 5082 TIP3 H2 HT 0.417000 1.00800 0 + 39513 TIP3 5083 TIP3 OH2 OT -0.834000 15.9994 0 + 39514 TIP3 5083 TIP3 H1 HT 0.417000 1.00800 0 + 39515 TIP3 5083 TIP3 H2 HT 0.417000 1.00800 0 + 39516 TIP3 5084 TIP3 OH2 OT -0.834000 15.9994 0 + 39517 TIP3 5084 TIP3 H1 HT 0.417000 1.00800 0 + 39518 TIP3 5084 TIP3 H2 HT 0.417000 1.00800 0 + 39519 TIP3 5085 TIP3 OH2 OT -0.834000 15.9994 0 + 39520 TIP3 5085 TIP3 H1 HT 0.417000 1.00800 0 + 39521 TIP3 5085 TIP3 H2 HT 0.417000 1.00800 0 + 39522 TIP3 5086 TIP3 OH2 OT -0.834000 15.9994 0 + 39523 TIP3 5086 TIP3 H1 HT 0.417000 1.00800 0 + 39524 TIP3 5086 TIP3 H2 HT 0.417000 1.00800 0 + 39525 TIP3 5087 TIP3 OH2 OT -0.834000 15.9994 0 + 39526 TIP3 5087 TIP3 H1 HT 0.417000 1.00800 0 + 39527 TIP3 5087 TIP3 H2 HT 0.417000 1.00800 0 + 39528 TIP3 5088 TIP3 OH2 OT -0.834000 15.9994 0 + 39529 TIP3 5088 TIP3 H1 HT 0.417000 1.00800 0 + 39530 TIP3 5088 TIP3 H2 HT 0.417000 1.00800 0 + 39531 TIP3 5089 TIP3 OH2 OT -0.834000 15.9994 0 + 39532 TIP3 5089 TIP3 H1 HT 0.417000 1.00800 0 + 39533 TIP3 5089 TIP3 H2 HT 0.417000 1.00800 0 + 39534 TIP3 5090 TIP3 OH2 OT -0.834000 15.9994 0 + 39535 TIP3 5090 TIP3 H1 HT 0.417000 1.00800 0 + 39536 TIP3 5090 TIP3 H2 HT 0.417000 1.00800 0 + 39537 TIP3 5091 TIP3 OH2 OT -0.834000 15.9994 0 + 39538 TIP3 5091 TIP3 H1 HT 0.417000 1.00800 0 + 39539 TIP3 5091 TIP3 H2 HT 0.417000 1.00800 0 + 39540 TIP3 5092 TIP3 OH2 OT -0.834000 15.9994 0 + 39541 TIP3 5092 TIP3 H1 HT 0.417000 1.00800 0 + 39542 TIP3 5092 TIP3 H2 HT 0.417000 1.00800 0 + 39543 TIP3 5093 TIP3 OH2 OT -0.834000 15.9994 0 + 39544 TIP3 5093 TIP3 H1 HT 0.417000 1.00800 0 + 39545 TIP3 5093 TIP3 H2 HT 0.417000 1.00800 0 + 39546 TIP3 5094 TIP3 OH2 OT -0.834000 15.9994 0 + 39547 TIP3 5094 TIP3 H1 HT 0.417000 1.00800 0 + 39548 TIP3 5094 TIP3 H2 HT 0.417000 1.00800 0 + 39549 TIP3 5095 TIP3 OH2 OT -0.834000 15.9994 0 + 39550 TIP3 5095 TIP3 H1 HT 0.417000 1.00800 0 + 39551 TIP3 5095 TIP3 H2 HT 0.417000 1.00800 0 + 39552 TIP3 5096 TIP3 OH2 OT -0.834000 15.9994 0 + 39553 TIP3 5096 TIP3 H1 HT 0.417000 1.00800 0 + 39554 TIP3 5096 TIP3 H2 HT 0.417000 1.00800 0 + 39555 TIP3 5097 TIP3 OH2 OT -0.834000 15.9994 0 + 39556 TIP3 5097 TIP3 H1 HT 0.417000 1.00800 0 + 39557 TIP3 5097 TIP3 H2 HT 0.417000 1.00800 0 + 39558 TIP3 5098 TIP3 OH2 OT -0.834000 15.9994 0 + 39559 TIP3 5098 TIP3 H1 HT 0.417000 1.00800 0 + 39560 TIP3 5098 TIP3 H2 HT 0.417000 1.00800 0 + 39561 TIP3 5099 TIP3 OH2 OT -0.834000 15.9994 0 + 39562 TIP3 5099 TIP3 H1 HT 0.417000 1.00800 0 + 39563 TIP3 5099 TIP3 H2 HT 0.417000 1.00800 0 + 39564 TIP3 5100 TIP3 OH2 OT -0.834000 15.9994 0 + 39565 TIP3 5100 TIP3 H1 HT 0.417000 1.00800 0 + 39566 TIP3 5100 TIP3 H2 HT 0.417000 1.00800 0 + 39567 TIP3 5101 TIP3 OH2 OT -0.834000 15.9994 0 + 39568 TIP3 5101 TIP3 H1 HT 0.417000 1.00800 0 + 39569 TIP3 5101 TIP3 H2 HT 0.417000 1.00800 0 + 39570 TIP3 5102 TIP3 OH2 OT -0.834000 15.9994 0 + 39571 TIP3 5102 TIP3 H1 HT 0.417000 1.00800 0 + 39572 TIP3 5102 TIP3 H2 HT 0.417000 1.00800 0 + 39573 TIP3 5103 TIP3 OH2 OT -0.834000 15.9994 0 + 39574 TIP3 5103 TIP3 H1 HT 0.417000 1.00800 0 + 39575 TIP3 5103 TIP3 H2 HT 0.417000 1.00800 0 + 39576 TIP3 5104 TIP3 OH2 OT -0.834000 15.9994 0 + 39577 TIP3 5104 TIP3 H1 HT 0.417000 1.00800 0 + 39578 TIP3 5104 TIP3 H2 HT 0.417000 1.00800 0 + 39579 TIP3 5105 TIP3 OH2 OT -0.834000 15.9994 0 + 39580 TIP3 5105 TIP3 H1 HT 0.417000 1.00800 0 + 39581 TIP3 5105 TIP3 H2 HT 0.417000 1.00800 0 + 39582 TIP3 5106 TIP3 OH2 OT -0.834000 15.9994 0 + 39583 TIP3 5106 TIP3 H1 HT 0.417000 1.00800 0 + 39584 TIP3 5106 TIP3 H2 HT 0.417000 1.00800 0 + 39585 TIP3 5107 TIP3 OH2 OT -0.834000 15.9994 0 + 39586 TIP3 5107 TIP3 H1 HT 0.417000 1.00800 0 + 39587 TIP3 5107 TIP3 H2 HT 0.417000 1.00800 0 + 39588 TIP3 5108 TIP3 OH2 OT -0.834000 15.9994 0 + 39589 TIP3 5108 TIP3 H1 HT 0.417000 1.00800 0 + 39590 TIP3 5108 TIP3 H2 HT 0.417000 1.00800 0 + 39591 TIP3 5109 TIP3 OH2 OT -0.834000 15.9994 0 + 39592 TIP3 5109 TIP3 H1 HT 0.417000 1.00800 0 + 39593 TIP3 5109 TIP3 H2 HT 0.417000 1.00800 0 + 39594 TIP3 5110 TIP3 OH2 OT -0.834000 15.9994 0 + 39595 TIP3 5110 TIP3 H1 HT 0.417000 1.00800 0 + 39596 TIP3 5110 TIP3 H2 HT 0.417000 1.00800 0 + 39597 TIP3 5111 TIP3 OH2 OT -0.834000 15.9994 0 + 39598 TIP3 5111 TIP3 H1 HT 0.417000 1.00800 0 + 39599 TIP3 5111 TIP3 H2 HT 0.417000 1.00800 0 + 39600 TIP3 5112 TIP3 OH2 OT -0.834000 15.9994 0 + 39601 TIP3 5112 TIP3 H1 HT 0.417000 1.00800 0 + 39602 TIP3 5112 TIP3 H2 HT 0.417000 1.00800 0 + 39603 TIP3 5113 TIP3 OH2 OT -0.834000 15.9994 0 + 39604 TIP3 5113 TIP3 H1 HT 0.417000 1.00800 0 + 39605 TIP3 5113 TIP3 H2 HT 0.417000 1.00800 0 + 39606 TIP3 5114 TIP3 OH2 OT -0.834000 15.9994 0 + 39607 TIP3 5114 TIP3 H1 HT 0.417000 1.00800 0 + 39608 TIP3 5114 TIP3 H2 HT 0.417000 1.00800 0 + 39609 TIP3 5115 TIP3 OH2 OT -0.834000 15.9994 0 + 39610 TIP3 5115 TIP3 H1 HT 0.417000 1.00800 0 + 39611 TIP3 5115 TIP3 H2 HT 0.417000 1.00800 0 + 39612 TIP3 5116 TIP3 OH2 OT -0.834000 15.9994 0 + 39613 TIP3 5116 TIP3 H1 HT 0.417000 1.00800 0 + 39614 TIP3 5116 TIP3 H2 HT 0.417000 1.00800 0 + 39615 TIP3 5117 TIP3 OH2 OT -0.834000 15.9994 0 + 39616 TIP3 5117 TIP3 H1 HT 0.417000 1.00800 0 + 39617 TIP3 5117 TIP3 H2 HT 0.417000 1.00800 0 + 39618 TIP3 5118 TIP3 OH2 OT -0.834000 15.9994 0 + 39619 TIP3 5118 TIP3 H1 HT 0.417000 1.00800 0 + 39620 TIP3 5118 TIP3 H2 HT 0.417000 1.00800 0 + 39621 TIP3 5119 TIP3 OH2 OT -0.834000 15.9994 0 + 39622 TIP3 5119 TIP3 H1 HT 0.417000 1.00800 0 + 39623 TIP3 5119 TIP3 H2 HT 0.417000 1.00800 0 + 39624 TIP3 5120 TIP3 OH2 OT -0.834000 15.9994 0 + 39625 TIP3 5120 TIP3 H1 HT 0.417000 1.00800 0 + 39626 TIP3 5120 TIP3 H2 HT 0.417000 1.00800 0 + 39627 TIP3 5121 TIP3 OH2 OT -0.834000 15.9994 0 + 39628 TIP3 5121 TIP3 H1 HT 0.417000 1.00800 0 + 39629 TIP3 5121 TIP3 H2 HT 0.417000 1.00800 0 + 39630 TIP3 5122 TIP3 OH2 OT -0.834000 15.9994 0 + 39631 TIP3 5122 TIP3 H1 HT 0.417000 1.00800 0 + 39632 TIP3 5122 TIP3 H2 HT 0.417000 1.00800 0 + 39633 TIP3 5123 TIP3 OH2 OT -0.834000 15.9994 0 + 39634 TIP3 5123 TIP3 H1 HT 0.417000 1.00800 0 + 39635 TIP3 5123 TIP3 H2 HT 0.417000 1.00800 0 + 39636 TIP3 5124 TIP3 OH2 OT -0.834000 15.9994 0 + 39637 TIP3 5124 TIP3 H1 HT 0.417000 1.00800 0 + 39638 TIP3 5124 TIP3 H2 HT 0.417000 1.00800 0 + 39639 TIP3 5125 TIP3 OH2 OT -0.834000 15.9994 0 + 39640 TIP3 5125 TIP3 H1 HT 0.417000 1.00800 0 + 39641 TIP3 5125 TIP3 H2 HT 0.417000 1.00800 0 + 39642 TIP3 5126 TIP3 OH2 OT -0.834000 15.9994 0 + 39643 TIP3 5126 TIP3 H1 HT 0.417000 1.00800 0 + 39644 TIP3 5126 TIP3 H2 HT 0.417000 1.00800 0 + 39645 TIP3 5127 TIP3 OH2 OT -0.834000 15.9994 0 + 39646 TIP3 5127 TIP3 H1 HT 0.417000 1.00800 0 + 39647 TIP3 5127 TIP3 H2 HT 0.417000 1.00800 0 + 39648 TIP3 5128 TIP3 OH2 OT -0.834000 15.9994 0 + 39649 TIP3 5128 TIP3 H1 HT 0.417000 1.00800 0 + 39650 TIP3 5128 TIP3 H2 HT 0.417000 1.00800 0 + 39651 TIP3 5129 TIP3 OH2 OT -0.834000 15.9994 0 + 39652 TIP3 5129 TIP3 H1 HT 0.417000 1.00800 0 + 39653 TIP3 5129 TIP3 H2 HT 0.417000 1.00800 0 + 39654 TIP3 5130 TIP3 OH2 OT -0.834000 15.9994 0 + 39655 TIP3 5130 TIP3 H1 HT 0.417000 1.00800 0 + 39656 TIP3 5130 TIP3 H2 HT 0.417000 1.00800 0 + 39657 TIP3 5131 TIP3 OH2 OT -0.834000 15.9994 0 + 39658 TIP3 5131 TIP3 H1 HT 0.417000 1.00800 0 + 39659 TIP3 5131 TIP3 H2 HT 0.417000 1.00800 0 + 39660 TIP3 5132 TIP3 OH2 OT -0.834000 15.9994 0 + 39661 TIP3 5132 TIP3 H1 HT 0.417000 1.00800 0 + 39662 TIP3 5132 TIP3 H2 HT 0.417000 1.00800 0 + 39663 TIP3 5133 TIP3 OH2 OT -0.834000 15.9994 0 + 39664 TIP3 5133 TIP3 H1 HT 0.417000 1.00800 0 + 39665 TIP3 5133 TIP3 H2 HT 0.417000 1.00800 0 + 39666 TIP3 5134 TIP3 OH2 OT -0.834000 15.9994 0 + 39667 TIP3 5134 TIP3 H1 HT 0.417000 1.00800 0 + 39668 TIP3 5134 TIP3 H2 HT 0.417000 1.00800 0 + 39669 TIP3 5135 TIP3 OH2 OT -0.834000 15.9994 0 + 39670 TIP3 5135 TIP3 H1 HT 0.417000 1.00800 0 + 39671 TIP3 5135 TIP3 H2 HT 0.417000 1.00800 0 + 39672 TIP3 5136 TIP3 OH2 OT -0.834000 15.9994 0 + 39673 TIP3 5136 TIP3 H1 HT 0.417000 1.00800 0 + 39674 TIP3 5136 TIP3 H2 HT 0.417000 1.00800 0 + 39675 TIP3 5137 TIP3 OH2 OT -0.834000 15.9994 0 + 39676 TIP3 5137 TIP3 H1 HT 0.417000 1.00800 0 + 39677 TIP3 5137 TIP3 H2 HT 0.417000 1.00800 0 + 39678 TIP3 5138 TIP3 OH2 OT -0.834000 15.9994 0 + 39679 TIP3 5138 TIP3 H1 HT 0.417000 1.00800 0 + 39680 TIP3 5138 TIP3 H2 HT 0.417000 1.00800 0 + 39681 TIP3 5139 TIP3 OH2 OT -0.834000 15.9994 0 + 39682 TIP3 5139 TIP3 H1 HT 0.417000 1.00800 0 + 39683 TIP3 5139 TIP3 H2 HT 0.417000 1.00800 0 + 39684 TIP3 5140 TIP3 OH2 OT -0.834000 15.9994 0 + 39685 TIP3 5140 TIP3 H1 HT 0.417000 1.00800 0 + 39686 TIP3 5140 TIP3 H2 HT 0.417000 1.00800 0 + 39687 TIP3 5141 TIP3 OH2 OT -0.834000 15.9994 0 + 39688 TIP3 5141 TIP3 H1 HT 0.417000 1.00800 0 + 39689 TIP3 5141 TIP3 H2 HT 0.417000 1.00800 0 + 39690 TIP3 5142 TIP3 OH2 OT -0.834000 15.9994 0 + 39691 TIP3 5142 TIP3 H1 HT 0.417000 1.00800 0 + 39692 TIP3 5142 TIP3 H2 HT 0.417000 1.00800 0 + 39693 TIP3 5143 TIP3 OH2 OT -0.834000 15.9994 0 + 39694 TIP3 5143 TIP3 H1 HT 0.417000 1.00800 0 + 39695 TIP3 5143 TIP3 H2 HT 0.417000 1.00800 0 + 39696 TIP3 5144 TIP3 OH2 OT -0.834000 15.9994 0 + 39697 TIP3 5144 TIP3 H1 HT 0.417000 1.00800 0 + 39698 TIP3 5144 TIP3 H2 HT 0.417000 1.00800 0 + 39699 TIP3 5145 TIP3 OH2 OT -0.834000 15.9994 0 + 39700 TIP3 5145 TIP3 H1 HT 0.417000 1.00800 0 + 39701 TIP3 5145 TIP3 H2 HT 0.417000 1.00800 0 + 39702 TIP3 5146 TIP3 OH2 OT -0.834000 15.9994 0 + 39703 TIP3 5146 TIP3 H1 HT 0.417000 1.00800 0 + 39704 TIP3 5146 TIP3 H2 HT 0.417000 1.00800 0 + 39705 TIP3 5147 TIP3 OH2 OT -0.834000 15.9994 0 + 39706 TIP3 5147 TIP3 H1 HT 0.417000 1.00800 0 + 39707 TIP3 5147 TIP3 H2 HT 0.417000 1.00800 0 + 39708 TIP3 5148 TIP3 OH2 OT -0.834000 15.9994 0 + 39709 TIP3 5148 TIP3 H1 HT 0.417000 1.00800 0 + 39710 TIP3 5148 TIP3 H2 HT 0.417000 1.00800 0 + 39711 TIP3 5149 TIP3 OH2 OT -0.834000 15.9994 0 + 39712 TIP3 5149 TIP3 H1 HT 0.417000 1.00800 0 + 39713 TIP3 5149 TIP3 H2 HT 0.417000 1.00800 0 + 39714 TIP3 5150 TIP3 OH2 OT -0.834000 15.9994 0 + 39715 TIP3 5150 TIP3 H1 HT 0.417000 1.00800 0 + 39716 TIP3 5150 TIP3 H2 HT 0.417000 1.00800 0 + 39717 TIP3 5151 TIP3 OH2 OT -0.834000 15.9994 0 + 39718 TIP3 5151 TIP3 H1 HT 0.417000 1.00800 0 + 39719 TIP3 5151 TIP3 H2 HT 0.417000 1.00800 0 + 39720 TIP3 5152 TIP3 OH2 OT -0.834000 15.9994 0 + 39721 TIP3 5152 TIP3 H1 HT 0.417000 1.00800 0 + 39722 TIP3 5152 TIP3 H2 HT 0.417000 1.00800 0 + 39723 TIP3 5153 TIP3 OH2 OT -0.834000 15.9994 0 + 39724 TIP3 5153 TIP3 H1 HT 0.417000 1.00800 0 + 39725 TIP3 5153 TIP3 H2 HT 0.417000 1.00800 0 + 39726 TIP3 5154 TIP3 OH2 OT -0.834000 15.9994 0 + 39727 TIP3 5154 TIP3 H1 HT 0.417000 1.00800 0 + 39728 TIP3 5154 TIP3 H2 HT 0.417000 1.00800 0 + 39729 TIP3 5155 TIP3 OH2 OT -0.834000 15.9994 0 + 39730 TIP3 5155 TIP3 H1 HT 0.417000 1.00800 0 + 39731 TIP3 5155 TIP3 H2 HT 0.417000 1.00800 0 + 39732 TIP3 5156 TIP3 OH2 OT -0.834000 15.9994 0 + 39733 TIP3 5156 TIP3 H1 HT 0.417000 1.00800 0 + 39734 TIP3 5156 TIP3 H2 HT 0.417000 1.00800 0 + 39735 TIP3 5157 TIP3 OH2 OT -0.834000 15.9994 0 + 39736 TIP3 5157 TIP3 H1 HT 0.417000 1.00800 0 + 39737 TIP3 5157 TIP3 H2 HT 0.417000 1.00800 0 + 39738 TIP3 5158 TIP3 OH2 OT -0.834000 15.9994 0 + 39739 TIP3 5158 TIP3 H1 HT 0.417000 1.00800 0 + 39740 TIP3 5158 TIP3 H2 HT 0.417000 1.00800 0 + 39741 TIP3 5159 TIP3 OH2 OT -0.834000 15.9994 0 + 39742 TIP3 5159 TIP3 H1 HT 0.417000 1.00800 0 + 39743 TIP3 5159 TIP3 H2 HT 0.417000 1.00800 0 + 39744 TIP3 5160 TIP3 OH2 OT -0.834000 15.9994 0 + 39745 TIP3 5160 TIP3 H1 HT 0.417000 1.00800 0 + 39746 TIP3 5160 TIP3 H2 HT 0.417000 1.00800 0 + 39747 TIP3 5161 TIP3 OH2 OT -0.834000 15.9994 0 + 39748 TIP3 5161 TIP3 H1 HT 0.417000 1.00800 0 + 39749 TIP3 5161 TIP3 H2 HT 0.417000 1.00800 0 + 39750 TIP3 5162 TIP3 OH2 OT -0.834000 15.9994 0 + 39751 TIP3 5162 TIP3 H1 HT 0.417000 1.00800 0 + 39752 TIP3 5162 TIP3 H2 HT 0.417000 1.00800 0 + 39753 TIP3 5163 TIP3 OH2 OT -0.834000 15.9994 0 + 39754 TIP3 5163 TIP3 H1 HT 0.417000 1.00800 0 + 39755 TIP3 5163 TIP3 H2 HT 0.417000 1.00800 0 + 39756 TIP3 5164 TIP3 OH2 OT -0.834000 15.9994 0 + 39757 TIP3 5164 TIP3 H1 HT 0.417000 1.00800 0 + 39758 TIP3 5164 TIP3 H2 HT 0.417000 1.00800 0 + 39759 TIP3 5165 TIP3 OH2 OT -0.834000 15.9994 0 + 39760 TIP3 5165 TIP3 H1 HT 0.417000 1.00800 0 + 39761 TIP3 5165 TIP3 H2 HT 0.417000 1.00800 0 + 39762 TIP3 5166 TIP3 OH2 OT -0.834000 15.9994 0 + 39763 TIP3 5166 TIP3 H1 HT 0.417000 1.00800 0 + 39764 TIP3 5166 TIP3 H2 HT 0.417000 1.00800 0 + 39765 TIP3 5167 TIP3 OH2 OT -0.834000 15.9994 0 + 39766 TIP3 5167 TIP3 H1 HT 0.417000 1.00800 0 + 39767 TIP3 5167 TIP3 H2 HT 0.417000 1.00800 0 + 39768 TIP3 5168 TIP3 OH2 OT -0.834000 15.9994 0 + 39769 TIP3 5168 TIP3 H1 HT 0.417000 1.00800 0 + 39770 TIP3 5168 TIP3 H2 HT 0.417000 1.00800 0 + 39771 TIP3 5169 TIP3 OH2 OT -0.834000 15.9994 0 + 39772 TIP3 5169 TIP3 H1 HT 0.417000 1.00800 0 + 39773 TIP3 5169 TIP3 H2 HT 0.417000 1.00800 0 + 39774 TIP3 5170 TIP3 OH2 OT -0.834000 15.9994 0 + 39775 TIP3 5170 TIP3 H1 HT 0.417000 1.00800 0 + 39776 TIP3 5170 TIP3 H2 HT 0.417000 1.00800 0 + 39777 TIP3 5171 TIP3 OH2 OT -0.834000 15.9994 0 + 39778 TIP3 5171 TIP3 H1 HT 0.417000 1.00800 0 + 39779 TIP3 5171 TIP3 H2 HT 0.417000 1.00800 0 + 39780 TIP3 5172 TIP3 OH2 OT -0.834000 15.9994 0 + 39781 TIP3 5172 TIP3 H1 HT 0.417000 1.00800 0 + 39782 TIP3 5172 TIP3 H2 HT 0.417000 1.00800 0 + 39783 TIP3 5173 TIP3 OH2 OT -0.834000 15.9994 0 + 39784 TIP3 5173 TIP3 H1 HT 0.417000 1.00800 0 + 39785 TIP3 5173 TIP3 H2 HT 0.417000 1.00800 0 + 39786 TIP3 5174 TIP3 OH2 OT -0.834000 15.9994 0 + 39787 TIP3 5174 TIP3 H1 HT 0.417000 1.00800 0 + 39788 TIP3 5174 TIP3 H2 HT 0.417000 1.00800 0 + 39789 TIP3 5175 TIP3 OH2 OT -0.834000 15.9994 0 + 39790 TIP3 5175 TIP3 H1 HT 0.417000 1.00800 0 + 39791 TIP3 5175 TIP3 H2 HT 0.417000 1.00800 0 + 39792 TIP3 5176 TIP3 OH2 OT -0.834000 15.9994 0 + 39793 TIP3 5176 TIP3 H1 HT 0.417000 1.00800 0 + 39794 TIP3 5176 TIP3 H2 HT 0.417000 1.00800 0 + 39795 TIP3 5177 TIP3 OH2 OT -0.834000 15.9994 0 + 39796 TIP3 5177 TIP3 H1 HT 0.417000 1.00800 0 + 39797 TIP3 5177 TIP3 H2 HT 0.417000 1.00800 0 + 39798 TIP3 5178 TIP3 OH2 OT -0.834000 15.9994 0 + 39799 TIP3 5178 TIP3 H1 HT 0.417000 1.00800 0 + 39800 TIP3 5178 TIP3 H2 HT 0.417000 1.00800 0 + 39801 TIP3 5179 TIP3 OH2 OT -0.834000 15.9994 0 + 39802 TIP3 5179 TIP3 H1 HT 0.417000 1.00800 0 + 39803 TIP3 5179 TIP3 H2 HT 0.417000 1.00800 0 + 39804 TIP3 5180 TIP3 OH2 OT -0.834000 15.9994 0 + 39805 TIP3 5180 TIP3 H1 HT 0.417000 1.00800 0 + 39806 TIP3 5180 TIP3 H2 HT 0.417000 1.00800 0 + 39807 TIP3 5181 TIP3 OH2 OT -0.834000 15.9994 0 + 39808 TIP3 5181 TIP3 H1 HT 0.417000 1.00800 0 + 39809 TIP3 5181 TIP3 H2 HT 0.417000 1.00800 0 + 39810 TIP3 5182 TIP3 OH2 OT -0.834000 15.9994 0 + 39811 TIP3 5182 TIP3 H1 HT 0.417000 1.00800 0 + 39812 TIP3 5182 TIP3 H2 HT 0.417000 1.00800 0 + 39813 TIP3 5183 TIP3 OH2 OT -0.834000 15.9994 0 + 39814 TIP3 5183 TIP3 H1 HT 0.417000 1.00800 0 + 39815 TIP3 5183 TIP3 H2 HT 0.417000 1.00800 0 + 39816 TIP3 5184 TIP3 OH2 OT -0.834000 15.9994 0 + 39817 TIP3 5184 TIP3 H1 HT 0.417000 1.00800 0 + 39818 TIP3 5184 TIP3 H2 HT 0.417000 1.00800 0 + 39819 TIP3 5185 TIP3 OH2 OT -0.834000 15.9994 0 + 39820 TIP3 5185 TIP3 H1 HT 0.417000 1.00800 0 + 39821 TIP3 5185 TIP3 H2 HT 0.417000 1.00800 0 + 39822 TIP3 5186 TIP3 OH2 OT -0.834000 15.9994 0 + 39823 TIP3 5186 TIP3 H1 HT 0.417000 1.00800 0 + 39824 TIP3 5186 TIP3 H2 HT 0.417000 1.00800 0 + 39825 TIP3 5187 TIP3 OH2 OT -0.834000 15.9994 0 + 39826 TIP3 5187 TIP3 H1 HT 0.417000 1.00800 0 + 39827 TIP3 5187 TIP3 H2 HT 0.417000 1.00800 0 + 39828 TIP3 5188 TIP3 OH2 OT -0.834000 15.9994 0 + 39829 TIP3 5188 TIP3 H1 HT 0.417000 1.00800 0 + 39830 TIP3 5188 TIP3 H2 HT 0.417000 1.00800 0 + 39831 TIP3 5189 TIP3 OH2 OT -0.834000 15.9994 0 + 39832 TIP3 5189 TIP3 H1 HT 0.417000 1.00800 0 + 39833 TIP3 5189 TIP3 H2 HT 0.417000 1.00800 0 + 39834 TIP3 5190 TIP3 OH2 OT -0.834000 15.9994 0 + 39835 TIP3 5190 TIP3 H1 HT 0.417000 1.00800 0 + 39836 TIP3 5190 TIP3 H2 HT 0.417000 1.00800 0 + 39837 TIP3 5191 TIP3 OH2 OT -0.834000 15.9994 0 + 39838 TIP3 5191 TIP3 H1 HT 0.417000 1.00800 0 + 39839 TIP3 5191 TIP3 H2 HT 0.417000 1.00800 0 + 39840 TIP3 5192 TIP3 OH2 OT -0.834000 15.9994 0 + 39841 TIP3 5192 TIP3 H1 HT 0.417000 1.00800 0 + 39842 TIP3 5192 TIP3 H2 HT 0.417000 1.00800 0 + 39843 TIP3 5193 TIP3 OH2 OT -0.834000 15.9994 0 + 39844 TIP3 5193 TIP3 H1 HT 0.417000 1.00800 0 + 39845 TIP3 5193 TIP3 H2 HT 0.417000 1.00800 0 + 39846 TIP3 5194 TIP3 OH2 OT -0.834000 15.9994 0 + 39847 TIP3 5194 TIP3 H1 HT 0.417000 1.00800 0 + 39848 TIP3 5194 TIP3 H2 HT 0.417000 1.00800 0 + 39849 TIP3 5195 TIP3 OH2 OT -0.834000 15.9994 0 + 39850 TIP3 5195 TIP3 H1 HT 0.417000 1.00800 0 + 39851 TIP3 5195 TIP3 H2 HT 0.417000 1.00800 0 + 39852 TIP3 5196 TIP3 OH2 OT -0.834000 15.9994 0 + 39853 TIP3 5196 TIP3 H1 HT 0.417000 1.00800 0 + 39854 TIP3 5196 TIP3 H2 HT 0.417000 1.00800 0 + 39855 TIP3 5197 TIP3 OH2 OT -0.834000 15.9994 0 + 39856 TIP3 5197 TIP3 H1 HT 0.417000 1.00800 0 + 39857 TIP3 5197 TIP3 H2 HT 0.417000 1.00800 0 + 39858 TIP3 5198 TIP3 OH2 OT -0.834000 15.9994 0 + 39859 TIP3 5198 TIP3 H1 HT 0.417000 1.00800 0 + 39860 TIP3 5198 TIP3 H2 HT 0.417000 1.00800 0 + 39861 TIP3 5199 TIP3 OH2 OT -0.834000 15.9994 0 + 39862 TIP3 5199 TIP3 H1 HT 0.417000 1.00800 0 + 39863 TIP3 5199 TIP3 H2 HT 0.417000 1.00800 0 + 39864 TIP3 5200 TIP3 OH2 OT -0.834000 15.9994 0 + 39865 TIP3 5200 TIP3 H1 HT 0.417000 1.00800 0 + 39866 TIP3 5200 TIP3 H2 HT 0.417000 1.00800 0 + 39867 TIP3 5201 TIP3 OH2 OT -0.834000 15.9994 0 + 39868 TIP3 5201 TIP3 H1 HT 0.417000 1.00800 0 + 39869 TIP3 5201 TIP3 H2 HT 0.417000 1.00800 0 + 39870 TIP3 5202 TIP3 OH2 OT -0.834000 15.9994 0 + 39871 TIP3 5202 TIP3 H1 HT 0.417000 1.00800 0 + 39872 TIP3 5202 TIP3 H2 HT 0.417000 1.00800 0 + 39873 TIP3 5203 TIP3 OH2 OT -0.834000 15.9994 0 + 39874 TIP3 5203 TIP3 H1 HT 0.417000 1.00800 0 + 39875 TIP3 5203 TIP3 H2 HT 0.417000 1.00800 0 + 39876 TIP3 5204 TIP3 OH2 OT -0.834000 15.9994 0 + 39877 TIP3 5204 TIP3 H1 HT 0.417000 1.00800 0 + 39878 TIP3 5204 TIP3 H2 HT 0.417000 1.00800 0 + 39879 TIP3 5205 TIP3 OH2 OT -0.834000 15.9994 0 + 39880 TIP3 5205 TIP3 H1 HT 0.417000 1.00800 0 + 39881 TIP3 5205 TIP3 H2 HT 0.417000 1.00800 0 + 39882 TIP3 5206 TIP3 OH2 OT -0.834000 15.9994 0 + 39883 TIP3 5206 TIP3 H1 HT 0.417000 1.00800 0 + 39884 TIP3 5206 TIP3 H2 HT 0.417000 1.00800 0 + 39885 TIP3 5207 TIP3 OH2 OT -0.834000 15.9994 0 + 39886 TIP3 5207 TIP3 H1 HT 0.417000 1.00800 0 + 39887 TIP3 5207 TIP3 H2 HT 0.417000 1.00800 0 + 39888 TIP3 5208 TIP3 OH2 OT -0.834000 15.9994 0 + 39889 TIP3 5208 TIP3 H1 HT 0.417000 1.00800 0 + 39890 TIP3 5208 TIP3 H2 HT 0.417000 1.00800 0 + 39891 TIP3 5209 TIP3 OH2 OT -0.834000 15.9994 0 + 39892 TIP3 5209 TIP3 H1 HT 0.417000 1.00800 0 + 39893 TIP3 5209 TIP3 H2 HT 0.417000 1.00800 0 + 39894 TIP3 5210 TIP3 OH2 OT -0.834000 15.9994 0 + 39895 TIP3 5210 TIP3 H1 HT 0.417000 1.00800 0 + 39896 TIP3 5210 TIP3 H2 HT 0.417000 1.00800 0 + 39897 TIP3 5211 TIP3 OH2 OT -0.834000 15.9994 0 + 39898 TIP3 5211 TIP3 H1 HT 0.417000 1.00800 0 + 39899 TIP3 5211 TIP3 H2 HT 0.417000 1.00800 0 + 39900 TIP3 5212 TIP3 OH2 OT -0.834000 15.9994 0 + 39901 TIP3 5212 TIP3 H1 HT 0.417000 1.00800 0 + 39902 TIP3 5212 TIP3 H2 HT 0.417000 1.00800 0 + 39903 TIP3 5213 TIP3 OH2 OT -0.834000 15.9994 0 + 39904 TIP3 5213 TIP3 H1 HT 0.417000 1.00800 0 + 39905 TIP3 5213 TIP3 H2 HT 0.417000 1.00800 0 + 39906 TIP3 5214 TIP3 OH2 OT -0.834000 15.9994 0 + 39907 TIP3 5214 TIP3 H1 HT 0.417000 1.00800 0 + 39908 TIP3 5214 TIP3 H2 HT 0.417000 1.00800 0 + 39909 TIP3 5215 TIP3 OH2 OT -0.834000 15.9994 0 + 39910 TIP3 5215 TIP3 H1 HT 0.417000 1.00800 0 + 39911 TIP3 5215 TIP3 H2 HT 0.417000 1.00800 0 + 39912 TIP3 5216 TIP3 OH2 OT -0.834000 15.9994 0 + 39913 TIP3 5216 TIP3 H1 HT 0.417000 1.00800 0 + 39914 TIP3 5216 TIP3 H2 HT 0.417000 1.00800 0 + 39915 TIP3 5217 TIP3 OH2 OT -0.834000 15.9994 0 + 39916 TIP3 5217 TIP3 H1 HT 0.417000 1.00800 0 + 39917 TIP3 5217 TIP3 H2 HT 0.417000 1.00800 0 + 39918 TIP3 5218 TIP3 OH2 OT -0.834000 15.9994 0 + 39919 TIP3 5218 TIP3 H1 HT 0.417000 1.00800 0 + 39920 TIP3 5218 TIP3 H2 HT 0.417000 1.00800 0 + 39921 TIP3 5219 TIP3 OH2 OT -0.834000 15.9994 0 + 39922 TIP3 5219 TIP3 H1 HT 0.417000 1.00800 0 + 39923 TIP3 5219 TIP3 H2 HT 0.417000 1.00800 0 + 39924 TIP3 5220 TIP3 OH2 OT -0.834000 15.9994 0 + 39925 TIP3 5220 TIP3 H1 HT 0.417000 1.00800 0 + 39926 TIP3 5220 TIP3 H2 HT 0.417000 1.00800 0 + 39927 TIP3 5221 TIP3 OH2 OT -0.834000 15.9994 0 + 39928 TIP3 5221 TIP3 H1 HT 0.417000 1.00800 0 + 39929 TIP3 5221 TIP3 H2 HT 0.417000 1.00800 0 + 39930 TIP3 5222 TIP3 OH2 OT -0.834000 15.9994 0 + 39931 TIP3 5222 TIP3 H1 HT 0.417000 1.00800 0 + 39932 TIP3 5222 TIP3 H2 HT 0.417000 1.00800 0 + 39933 TIP3 5223 TIP3 OH2 OT -0.834000 15.9994 0 + 39934 TIP3 5223 TIP3 H1 HT 0.417000 1.00800 0 + 39935 TIP3 5223 TIP3 H2 HT 0.417000 1.00800 0 + 39936 TIP3 5224 TIP3 OH2 OT -0.834000 15.9994 0 + 39937 TIP3 5224 TIP3 H1 HT 0.417000 1.00800 0 + 39938 TIP3 5224 TIP3 H2 HT 0.417000 1.00800 0 + 39939 TIP3 5225 TIP3 OH2 OT -0.834000 15.9994 0 + 39940 TIP3 5225 TIP3 H1 HT 0.417000 1.00800 0 + 39941 TIP3 5225 TIP3 H2 HT 0.417000 1.00800 0 + 39942 TIP3 5226 TIP3 OH2 OT -0.834000 15.9994 0 + 39943 TIP3 5226 TIP3 H1 HT 0.417000 1.00800 0 + 39944 TIP3 5226 TIP3 H2 HT 0.417000 1.00800 0 + 39945 TIP3 5227 TIP3 OH2 OT -0.834000 15.9994 0 + 39946 TIP3 5227 TIP3 H1 HT 0.417000 1.00800 0 + 39947 TIP3 5227 TIP3 H2 HT 0.417000 1.00800 0 + 39948 TIP3 5228 TIP3 OH2 OT -0.834000 15.9994 0 + 39949 TIP3 5228 TIP3 H1 HT 0.417000 1.00800 0 + 39950 TIP3 5228 TIP3 H2 HT 0.417000 1.00800 0 + 39951 TIP3 5229 TIP3 OH2 OT -0.834000 15.9994 0 + 39952 TIP3 5229 TIP3 H1 HT 0.417000 1.00800 0 + 39953 TIP3 5229 TIP3 H2 HT 0.417000 1.00800 0 + 39954 TIP3 5230 TIP3 OH2 OT -0.834000 15.9994 0 + 39955 TIP3 5230 TIP3 H1 HT 0.417000 1.00800 0 + 39956 TIP3 5230 TIP3 H2 HT 0.417000 1.00800 0 + 39957 TIP3 5231 TIP3 OH2 OT -0.834000 15.9994 0 + 39958 TIP3 5231 TIP3 H1 HT 0.417000 1.00800 0 + 39959 TIP3 5231 TIP3 H2 HT 0.417000 1.00800 0 + 39960 TIP3 5232 TIP3 OH2 OT -0.834000 15.9994 0 + 39961 TIP3 5232 TIP3 H1 HT 0.417000 1.00800 0 + 39962 TIP3 5232 TIP3 H2 HT 0.417000 1.00800 0 + 39963 TIP3 5233 TIP3 OH2 OT -0.834000 15.9994 0 + 39964 TIP3 5233 TIP3 H1 HT 0.417000 1.00800 0 + 39965 TIP3 5233 TIP3 H2 HT 0.417000 1.00800 0 + 39966 TIP3 5234 TIP3 OH2 OT -0.834000 15.9994 0 + 39967 TIP3 5234 TIP3 H1 HT 0.417000 1.00800 0 + 39968 TIP3 5234 TIP3 H2 HT 0.417000 1.00800 0 + 39969 TIP3 5235 TIP3 OH2 OT -0.834000 15.9994 0 + 39970 TIP3 5235 TIP3 H1 HT 0.417000 1.00800 0 + 39971 TIP3 5235 TIP3 H2 HT 0.417000 1.00800 0 + 39972 TIP3 5236 TIP3 OH2 OT -0.834000 15.9994 0 + 39973 TIP3 5236 TIP3 H1 HT 0.417000 1.00800 0 + 39974 TIP3 5236 TIP3 H2 HT 0.417000 1.00800 0 + 39975 TIP3 5237 TIP3 OH2 OT -0.834000 15.9994 0 + 39976 TIP3 5237 TIP3 H1 HT 0.417000 1.00800 0 + 39977 TIP3 5237 TIP3 H2 HT 0.417000 1.00800 0 + 39978 TIP3 5238 TIP3 OH2 OT -0.834000 15.9994 0 + 39979 TIP3 5238 TIP3 H1 HT 0.417000 1.00800 0 + 39980 TIP3 5238 TIP3 H2 HT 0.417000 1.00800 0 + 39981 TIP3 5239 TIP3 OH2 OT -0.834000 15.9994 0 + 39982 TIP3 5239 TIP3 H1 HT 0.417000 1.00800 0 + 39983 TIP3 5239 TIP3 H2 HT 0.417000 1.00800 0 + 39984 TIP3 5240 TIP3 OH2 OT -0.834000 15.9994 0 + 39985 TIP3 5240 TIP3 H1 HT 0.417000 1.00800 0 + 39986 TIP3 5240 TIP3 H2 HT 0.417000 1.00800 0 + 39987 TIP3 5241 TIP3 OH2 OT -0.834000 15.9994 0 + 39988 TIP3 5241 TIP3 H1 HT 0.417000 1.00800 0 + 39989 TIP3 5241 TIP3 H2 HT 0.417000 1.00800 0 + 39990 TIP3 5242 TIP3 OH2 OT -0.834000 15.9994 0 + 39991 TIP3 5242 TIP3 H1 HT 0.417000 1.00800 0 + 39992 TIP3 5242 TIP3 H2 HT 0.417000 1.00800 0 + 39993 TIP3 5243 TIP3 OH2 OT -0.834000 15.9994 0 + 39994 TIP3 5243 TIP3 H1 HT 0.417000 1.00800 0 + 39995 TIP3 5243 TIP3 H2 HT 0.417000 1.00800 0 + 39996 TIP3 5244 TIP3 OH2 OT -0.834000 15.9994 0 + 39997 TIP3 5244 TIP3 H1 HT 0.417000 1.00800 0 + 39998 TIP3 5244 TIP3 H2 HT 0.417000 1.00800 0 + 39999 TIP3 5245 TIP3 OH2 OT -0.834000 15.9994 0 + 40000 TIP3 5245 TIP3 H1 HT 0.417000 1.00800 0 + 40001 TIP3 5245 TIP3 H2 HT 0.417000 1.00800 0 + 40002 TIP3 5246 TIP3 OH2 OT -0.834000 15.9994 0 + 40003 TIP3 5246 TIP3 H1 HT 0.417000 1.00800 0 + 40004 TIP3 5246 TIP3 H2 HT 0.417000 1.00800 0 + 40005 TIP3 5247 TIP3 OH2 OT -0.834000 15.9994 0 + 40006 TIP3 5247 TIP3 H1 HT 0.417000 1.00800 0 + 40007 TIP3 5247 TIP3 H2 HT 0.417000 1.00800 0 + 40008 TIP3 5248 TIP3 OH2 OT -0.834000 15.9994 0 + 40009 TIP3 5248 TIP3 H1 HT 0.417000 1.00800 0 + 40010 TIP3 5248 TIP3 H2 HT 0.417000 1.00800 0 + 40011 TIP3 5249 TIP3 OH2 OT -0.834000 15.9994 0 + 40012 TIP3 5249 TIP3 H1 HT 0.417000 1.00800 0 + 40013 TIP3 5249 TIP3 H2 HT 0.417000 1.00800 0 + 40014 TIP3 5250 TIP3 OH2 OT -0.834000 15.9994 0 + 40015 TIP3 5250 TIP3 H1 HT 0.417000 1.00800 0 + 40016 TIP3 5250 TIP3 H2 HT 0.417000 1.00800 0 + 40017 TIP3 5251 TIP3 OH2 OT -0.834000 15.9994 0 + 40018 TIP3 5251 TIP3 H1 HT 0.417000 1.00800 0 + 40019 TIP3 5251 TIP3 H2 HT 0.417000 1.00800 0 + 40020 TIP3 5252 TIP3 OH2 OT -0.834000 15.9994 0 + 40021 TIP3 5252 TIP3 H1 HT 0.417000 1.00800 0 + 40022 TIP3 5252 TIP3 H2 HT 0.417000 1.00800 0 + 40023 TIP3 5253 TIP3 OH2 OT -0.834000 15.9994 0 + 40024 TIP3 5253 TIP3 H1 HT 0.417000 1.00800 0 + 40025 TIP3 5253 TIP3 H2 HT 0.417000 1.00800 0 + 40026 TIP3 5254 TIP3 OH2 OT -0.834000 15.9994 0 + 40027 TIP3 5254 TIP3 H1 HT 0.417000 1.00800 0 + 40028 TIP3 5254 TIP3 H2 HT 0.417000 1.00800 0 + 40029 TIP3 5255 TIP3 OH2 OT -0.834000 15.9994 0 + 40030 TIP3 5255 TIP3 H1 HT 0.417000 1.00800 0 + 40031 TIP3 5255 TIP3 H2 HT 0.417000 1.00800 0 + 40032 TIP3 5256 TIP3 OH2 OT -0.834000 15.9994 0 + 40033 TIP3 5256 TIP3 H1 HT 0.417000 1.00800 0 + 40034 TIP3 5256 TIP3 H2 HT 0.417000 1.00800 0 + 40035 TIP3 5257 TIP3 OH2 OT -0.834000 15.9994 0 + 40036 TIP3 5257 TIP3 H1 HT 0.417000 1.00800 0 + 40037 TIP3 5257 TIP3 H2 HT 0.417000 1.00800 0 + 40038 TIP3 5258 TIP3 OH2 OT -0.834000 15.9994 0 + 40039 TIP3 5258 TIP3 H1 HT 0.417000 1.00800 0 + 40040 TIP3 5258 TIP3 H2 HT 0.417000 1.00800 0 + 40041 TIP3 5259 TIP3 OH2 OT -0.834000 15.9994 0 + 40042 TIP3 5259 TIP3 H1 HT 0.417000 1.00800 0 + 40043 TIP3 5259 TIP3 H2 HT 0.417000 1.00800 0 + 40044 TIP3 5260 TIP3 OH2 OT -0.834000 15.9994 0 + 40045 TIP3 5260 TIP3 H1 HT 0.417000 1.00800 0 + 40046 TIP3 5260 TIP3 H2 HT 0.417000 1.00800 0 + 40047 TIP3 5261 TIP3 OH2 OT -0.834000 15.9994 0 + 40048 TIP3 5261 TIP3 H1 HT 0.417000 1.00800 0 + 40049 TIP3 5261 TIP3 H2 HT 0.417000 1.00800 0 + 40050 TIP3 5262 TIP3 OH2 OT -0.834000 15.9994 0 + 40051 TIP3 5262 TIP3 H1 HT 0.417000 1.00800 0 + 40052 TIP3 5262 TIP3 H2 HT 0.417000 1.00800 0 + 40053 TIP3 5263 TIP3 OH2 OT -0.834000 15.9994 0 + 40054 TIP3 5263 TIP3 H1 HT 0.417000 1.00800 0 + 40055 TIP3 5263 TIP3 H2 HT 0.417000 1.00800 0 + 40056 TIP3 5264 TIP3 OH2 OT -0.834000 15.9994 0 + 40057 TIP3 5264 TIP3 H1 HT 0.417000 1.00800 0 + 40058 TIP3 5264 TIP3 H2 HT 0.417000 1.00800 0 + 40059 TIP3 5265 TIP3 OH2 OT -0.834000 15.9994 0 + 40060 TIP3 5265 TIP3 H1 HT 0.417000 1.00800 0 + 40061 TIP3 5265 TIP3 H2 HT 0.417000 1.00800 0 + 40062 TIP3 5266 TIP3 OH2 OT -0.834000 15.9994 0 + 40063 TIP3 5266 TIP3 H1 HT 0.417000 1.00800 0 + 40064 TIP3 5266 TIP3 H2 HT 0.417000 1.00800 0 + 40065 TIP3 5267 TIP3 OH2 OT -0.834000 15.9994 0 + 40066 TIP3 5267 TIP3 H1 HT 0.417000 1.00800 0 + 40067 TIP3 5267 TIP3 H2 HT 0.417000 1.00800 0 + 40068 TIP3 5268 TIP3 OH2 OT -0.834000 15.9994 0 + 40069 TIP3 5268 TIP3 H1 HT 0.417000 1.00800 0 + 40070 TIP3 5268 TIP3 H2 HT 0.417000 1.00800 0 + 40071 TIP3 5269 TIP3 OH2 OT -0.834000 15.9994 0 + 40072 TIP3 5269 TIP3 H1 HT 0.417000 1.00800 0 + 40073 TIP3 5269 TIP3 H2 HT 0.417000 1.00800 0 + 40074 TIP3 5270 TIP3 OH2 OT -0.834000 15.9994 0 + 40075 TIP3 5270 TIP3 H1 HT 0.417000 1.00800 0 + 40076 TIP3 5270 TIP3 H2 HT 0.417000 1.00800 0 + 40077 TIP3 5271 TIP3 OH2 OT -0.834000 15.9994 0 + 40078 TIP3 5271 TIP3 H1 HT 0.417000 1.00800 0 + 40079 TIP3 5271 TIP3 H2 HT 0.417000 1.00800 0 + 40080 TIP3 5272 TIP3 OH2 OT -0.834000 15.9994 0 + 40081 TIP3 5272 TIP3 H1 HT 0.417000 1.00800 0 + 40082 TIP3 5272 TIP3 H2 HT 0.417000 1.00800 0 + 40083 TIP3 5273 TIP3 OH2 OT -0.834000 15.9994 0 + 40084 TIP3 5273 TIP3 H1 HT 0.417000 1.00800 0 + 40085 TIP3 5273 TIP3 H2 HT 0.417000 1.00800 0 + 40086 TIP3 5274 TIP3 OH2 OT -0.834000 15.9994 0 + 40087 TIP3 5274 TIP3 H1 HT 0.417000 1.00800 0 + 40088 TIP3 5274 TIP3 H2 HT 0.417000 1.00800 0 + 40089 TIP3 5275 TIP3 OH2 OT -0.834000 15.9994 0 + 40090 TIP3 5275 TIP3 H1 HT 0.417000 1.00800 0 + 40091 TIP3 5275 TIP3 H2 HT 0.417000 1.00800 0 + 40092 TIP3 5276 TIP3 OH2 OT -0.834000 15.9994 0 + 40093 TIP3 5276 TIP3 H1 HT 0.417000 1.00800 0 + 40094 TIP3 5276 TIP3 H2 HT 0.417000 1.00800 0 + 40095 TIP3 5277 TIP3 OH2 OT -0.834000 15.9994 0 + 40096 TIP3 5277 TIP3 H1 HT 0.417000 1.00800 0 + 40097 TIP3 5277 TIP3 H2 HT 0.417000 1.00800 0 + 40098 TIP3 5278 TIP3 OH2 OT -0.834000 15.9994 0 + 40099 TIP3 5278 TIP3 H1 HT 0.417000 1.00800 0 + 40100 TIP3 5278 TIP3 H2 HT 0.417000 1.00800 0 + 40101 TIP3 5279 TIP3 OH2 OT -0.834000 15.9994 0 + 40102 TIP3 5279 TIP3 H1 HT 0.417000 1.00800 0 + 40103 TIP3 5279 TIP3 H2 HT 0.417000 1.00800 0 + 40104 TIP3 5280 TIP3 OH2 OT -0.834000 15.9994 0 + 40105 TIP3 5280 TIP3 H1 HT 0.417000 1.00800 0 + 40106 TIP3 5280 TIP3 H2 HT 0.417000 1.00800 0 + 40107 TIP3 5281 TIP3 OH2 OT -0.834000 15.9994 0 + 40108 TIP3 5281 TIP3 H1 HT 0.417000 1.00800 0 + 40109 TIP3 5281 TIP3 H2 HT 0.417000 1.00800 0 + 40110 TIP3 5282 TIP3 OH2 OT -0.834000 15.9994 0 + 40111 TIP3 5282 TIP3 H1 HT 0.417000 1.00800 0 + 40112 TIP3 5282 TIP3 H2 HT 0.417000 1.00800 0 + 40113 TIP3 5283 TIP3 OH2 OT -0.834000 15.9994 0 + 40114 TIP3 5283 TIP3 H1 HT 0.417000 1.00800 0 + 40115 TIP3 5283 TIP3 H2 HT 0.417000 1.00800 0 + 40116 TIP3 5284 TIP3 OH2 OT -0.834000 15.9994 0 + 40117 TIP3 5284 TIP3 H1 HT 0.417000 1.00800 0 + 40118 TIP3 5284 TIP3 H2 HT 0.417000 1.00800 0 + 40119 TIP3 5285 TIP3 OH2 OT -0.834000 15.9994 0 + 40120 TIP3 5285 TIP3 H1 HT 0.417000 1.00800 0 + 40121 TIP3 5285 TIP3 H2 HT 0.417000 1.00800 0 + 40122 TIP3 5286 TIP3 OH2 OT -0.834000 15.9994 0 + 40123 TIP3 5286 TIP3 H1 HT 0.417000 1.00800 0 + 40124 TIP3 5286 TIP3 H2 HT 0.417000 1.00800 0 + 40125 TIP3 5287 TIP3 OH2 OT -0.834000 15.9994 0 + 40126 TIP3 5287 TIP3 H1 HT 0.417000 1.00800 0 + 40127 TIP3 5287 TIP3 H2 HT 0.417000 1.00800 0 + 40128 TIP3 5288 TIP3 OH2 OT -0.834000 15.9994 0 + 40129 TIP3 5288 TIP3 H1 HT 0.417000 1.00800 0 + 40130 TIP3 5288 TIP3 H2 HT 0.417000 1.00800 0 + 40131 TIP3 5289 TIP3 OH2 OT -0.834000 15.9994 0 + 40132 TIP3 5289 TIP3 H1 HT 0.417000 1.00800 0 + 40133 TIP3 5289 TIP3 H2 HT 0.417000 1.00800 0 + 40134 TIP3 5290 TIP3 OH2 OT -0.834000 15.9994 0 + 40135 TIP3 5290 TIP3 H1 HT 0.417000 1.00800 0 + 40136 TIP3 5290 TIP3 H2 HT 0.417000 1.00800 0 + 40137 TIP3 5291 TIP3 OH2 OT -0.834000 15.9994 0 + 40138 TIP3 5291 TIP3 H1 HT 0.417000 1.00800 0 + 40139 TIP3 5291 TIP3 H2 HT 0.417000 1.00800 0 + 40140 TIP3 5292 TIP3 OH2 OT -0.834000 15.9994 0 + 40141 TIP3 5292 TIP3 H1 HT 0.417000 1.00800 0 + 40142 TIP3 5292 TIP3 H2 HT 0.417000 1.00800 0 + 40143 TIP3 5293 TIP3 OH2 OT -0.834000 15.9994 0 + 40144 TIP3 5293 TIP3 H1 HT 0.417000 1.00800 0 + 40145 TIP3 5293 TIP3 H2 HT 0.417000 1.00800 0 + 40146 TIP3 5294 TIP3 OH2 OT -0.834000 15.9994 0 + 40147 TIP3 5294 TIP3 H1 HT 0.417000 1.00800 0 + 40148 TIP3 5294 TIP3 H2 HT 0.417000 1.00800 0 + 40149 TIP3 5295 TIP3 OH2 OT -0.834000 15.9994 0 + 40150 TIP3 5295 TIP3 H1 HT 0.417000 1.00800 0 + 40151 TIP3 5295 TIP3 H2 HT 0.417000 1.00800 0 + 40152 TIP3 5296 TIP3 OH2 OT -0.834000 15.9994 0 + 40153 TIP3 5296 TIP3 H1 HT 0.417000 1.00800 0 + 40154 TIP3 5296 TIP3 H2 HT 0.417000 1.00800 0 + 40155 TIP3 5297 TIP3 OH2 OT -0.834000 15.9994 0 + 40156 TIP3 5297 TIP3 H1 HT 0.417000 1.00800 0 + 40157 TIP3 5297 TIP3 H2 HT 0.417000 1.00800 0 + 40158 TIP3 5298 TIP3 OH2 OT -0.834000 15.9994 0 + 40159 TIP3 5298 TIP3 H1 HT 0.417000 1.00800 0 + 40160 TIP3 5298 TIP3 H2 HT 0.417000 1.00800 0 + 40161 TIP3 5299 TIP3 OH2 OT -0.834000 15.9994 0 + 40162 TIP3 5299 TIP3 H1 HT 0.417000 1.00800 0 + 40163 TIP3 5299 TIP3 H2 HT 0.417000 1.00800 0 + 40164 TIP3 5300 TIP3 OH2 OT -0.834000 15.9994 0 + 40165 TIP3 5300 TIP3 H1 HT 0.417000 1.00800 0 + 40166 TIP3 5300 TIP3 H2 HT 0.417000 1.00800 0 + 40167 TIP3 5301 TIP3 OH2 OT -0.834000 15.9994 0 + 40168 TIP3 5301 TIP3 H1 HT 0.417000 1.00800 0 + 40169 TIP3 5301 TIP3 H2 HT 0.417000 1.00800 0 + 40170 TIP3 5302 TIP3 OH2 OT -0.834000 15.9994 0 + 40171 TIP3 5302 TIP3 H1 HT 0.417000 1.00800 0 + 40172 TIP3 5302 TIP3 H2 HT 0.417000 1.00800 0 + 40173 TIP3 5303 TIP3 OH2 OT -0.834000 15.9994 0 + 40174 TIP3 5303 TIP3 H1 HT 0.417000 1.00800 0 + 40175 TIP3 5303 TIP3 H2 HT 0.417000 1.00800 0 + 40176 TIP3 5304 TIP3 OH2 OT -0.834000 15.9994 0 + 40177 TIP3 5304 TIP3 H1 HT 0.417000 1.00800 0 + 40178 TIP3 5304 TIP3 H2 HT 0.417000 1.00800 0 + 40179 TIP3 5305 TIP3 OH2 OT -0.834000 15.9994 0 + 40180 TIP3 5305 TIP3 H1 HT 0.417000 1.00800 0 + 40181 TIP3 5305 TIP3 H2 HT 0.417000 1.00800 0 + 40182 TIP3 5306 TIP3 OH2 OT -0.834000 15.9994 0 + 40183 TIP3 5306 TIP3 H1 HT 0.417000 1.00800 0 + 40184 TIP3 5306 TIP3 H2 HT 0.417000 1.00800 0 + 40185 TIP3 5307 TIP3 OH2 OT -0.834000 15.9994 0 + 40186 TIP3 5307 TIP3 H1 HT 0.417000 1.00800 0 + 40187 TIP3 5307 TIP3 H2 HT 0.417000 1.00800 0 + 40188 TIP3 5308 TIP3 OH2 OT -0.834000 15.9994 0 + 40189 TIP3 5308 TIP3 H1 HT 0.417000 1.00800 0 + 40190 TIP3 5308 TIP3 H2 HT 0.417000 1.00800 0 + 40191 TIP3 5309 TIP3 OH2 OT -0.834000 15.9994 0 + 40192 TIP3 5309 TIP3 H1 HT 0.417000 1.00800 0 + 40193 TIP3 5309 TIP3 H2 HT 0.417000 1.00800 0 + 40194 TIP3 5310 TIP3 OH2 OT -0.834000 15.9994 0 + 40195 TIP3 5310 TIP3 H1 HT 0.417000 1.00800 0 + 40196 TIP3 5310 TIP3 H2 HT 0.417000 1.00800 0 + 40197 TIP3 5311 TIP3 OH2 OT -0.834000 15.9994 0 + 40198 TIP3 5311 TIP3 H1 HT 0.417000 1.00800 0 + 40199 TIP3 5311 TIP3 H2 HT 0.417000 1.00800 0 + 40200 TIP3 5312 TIP3 OH2 OT -0.834000 15.9994 0 + 40201 TIP3 5312 TIP3 H1 HT 0.417000 1.00800 0 + 40202 TIP3 5312 TIP3 H2 HT 0.417000 1.00800 0 + 40203 TIP3 5313 TIP3 OH2 OT -0.834000 15.9994 0 + 40204 TIP3 5313 TIP3 H1 HT 0.417000 1.00800 0 + 40205 TIP3 5313 TIP3 H2 HT 0.417000 1.00800 0 + 40206 TIP3 5314 TIP3 OH2 OT -0.834000 15.9994 0 + 40207 TIP3 5314 TIP3 H1 HT 0.417000 1.00800 0 + 40208 TIP3 5314 TIP3 H2 HT 0.417000 1.00800 0 + 40209 TIP3 5315 TIP3 OH2 OT -0.834000 15.9994 0 + 40210 TIP3 5315 TIP3 H1 HT 0.417000 1.00800 0 + 40211 TIP3 5315 TIP3 H2 HT 0.417000 1.00800 0 + 40212 TIP3 5316 TIP3 OH2 OT -0.834000 15.9994 0 + 40213 TIP3 5316 TIP3 H1 HT 0.417000 1.00800 0 + 40214 TIP3 5316 TIP3 H2 HT 0.417000 1.00800 0 + 40215 TIP3 5317 TIP3 OH2 OT -0.834000 15.9994 0 + 40216 TIP3 5317 TIP3 H1 HT 0.417000 1.00800 0 + 40217 TIP3 5317 TIP3 H2 HT 0.417000 1.00800 0 + 40218 TIP3 5318 TIP3 OH2 OT -0.834000 15.9994 0 + 40219 TIP3 5318 TIP3 H1 HT 0.417000 1.00800 0 + 40220 TIP3 5318 TIP3 H2 HT 0.417000 1.00800 0 + 40221 TIP3 5319 TIP3 OH2 OT -0.834000 15.9994 0 + 40222 TIP3 5319 TIP3 H1 HT 0.417000 1.00800 0 + 40223 TIP3 5319 TIP3 H2 HT 0.417000 1.00800 0 + 40224 TIP3 5320 TIP3 OH2 OT -0.834000 15.9994 0 + 40225 TIP3 5320 TIP3 H1 HT 0.417000 1.00800 0 + 40226 TIP3 5320 TIP3 H2 HT 0.417000 1.00800 0 + 40227 TIP3 5321 TIP3 OH2 OT -0.834000 15.9994 0 + 40228 TIP3 5321 TIP3 H1 HT 0.417000 1.00800 0 + 40229 TIP3 5321 TIP3 H2 HT 0.417000 1.00800 0 + 40230 TIP3 5322 TIP3 OH2 OT -0.834000 15.9994 0 + 40231 TIP3 5322 TIP3 H1 HT 0.417000 1.00800 0 + 40232 TIP3 5322 TIP3 H2 HT 0.417000 1.00800 0 + 40233 TIP3 5323 TIP3 OH2 OT -0.834000 15.9994 0 + 40234 TIP3 5323 TIP3 H1 HT 0.417000 1.00800 0 + 40235 TIP3 5323 TIP3 H2 HT 0.417000 1.00800 0 + 40236 TIP3 5324 TIP3 OH2 OT -0.834000 15.9994 0 + 40237 TIP3 5324 TIP3 H1 HT 0.417000 1.00800 0 + 40238 TIP3 5324 TIP3 H2 HT 0.417000 1.00800 0 + 40239 TIP3 5325 TIP3 OH2 OT -0.834000 15.9994 0 + 40240 TIP3 5325 TIP3 H1 HT 0.417000 1.00800 0 + 40241 TIP3 5325 TIP3 H2 HT 0.417000 1.00800 0 + 40242 TIP3 5326 TIP3 OH2 OT -0.834000 15.9994 0 + 40243 TIP3 5326 TIP3 H1 HT 0.417000 1.00800 0 + 40244 TIP3 5326 TIP3 H2 HT 0.417000 1.00800 0 + 40245 TIP3 5327 TIP3 OH2 OT -0.834000 15.9994 0 + 40246 TIP3 5327 TIP3 H1 HT 0.417000 1.00800 0 + 40247 TIP3 5327 TIP3 H2 HT 0.417000 1.00800 0 + 40248 TIP3 5328 TIP3 OH2 OT -0.834000 15.9994 0 + 40249 TIP3 5328 TIP3 H1 HT 0.417000 1.00800 0 + 40250 TIP3 5328 TIP3 H2 HT 0.417000 1.00800 0 + 40251 TIP3 5329 TIP3 OH2 OT -0.834000 15.9994 0 + 40252 TIP3 5329 TIP3 H1 HT 0.417000 1.00800 0 + 40253 TIP3 5329 TIP3 H2 HT 0.417000 1.00800 0 + 40254 TIP3 5330 TIP3 OH2 OT -0.834000 15.9994 0 + 40255 TIP3 5330 TIP3 H1 HT 0.417000 1.00800 0 + 40256 TIP3 5330 TIP3 H2 HT 0.417000 1.00800 0 + 40257 TIP3 5331 TIP3 OH2 OT -0.834000 15.9994 0 + 40258 TIP3 5331 TIP3 H1 HT 0.417000 1.00800 0 + 40259 TIP3 5331 TIP3 H2 HT 0.417000 1.00800 0 + 40260 TIP3 5332 TIP3 OH2 OT -0.834000 15.9994 0 + 40261 TIP3 5332 TIP3 H1 HT 0.417000 1.00800 0 + 40262 TIP3 5332 TIP3 H2 HT 0.417000 1.00800 0 + 40263 TIP3 5333 TIP3 OH2 OT -0.834000 15.9994 0 + 40264 TIP3 5333 TIP3 H1 HT 0.417000 1.00800 0 + 40265 TIP3 5333 TIP3 H2 HT 0.417000 1.00800 0 + 40266 TIP3 5334 TIP3 OH2 OT -0.834000 15.9994 0 + 40267 TIP3 5334 TIP3 H1 HT 0.417000 1.00800 0 + 40268 TIP3 5334 TIP3 H2 HT 0.417000 1.00800 0 + 40269 TIP3 5335 TIP3 OH2 OT -0.834000 15.9994 0 + 40270 TIP3 5335 TIP3 H1 HT 0.417000 1.00800 0 + 40271 TIP3 5335 TIP3 H2 HT 0.417000 1.00800 0 + 40272 TIP3 5336 TIP3 OH2 OT -0.834000 15.9994 0 + 40273 TIP3 5336 TIP3 H1 HT 0.417000 1.00800 0 + 40274 TIP3 5336 TIP3 H2 HT 0.417000 1.00800 0 + 40275 TIP3 5337 TIP3 OH2 OT -0.834000 15.9994 0 + 40276 TIP3 5337 TIP3 H1 HT 0.417000 1.00800 0 + 40277 TIP3 5337 TIP3 H2 HT 0.417000 1.00800 0 + 40278 TIP3 5338 TIP3 OH2 OT -0.834000 15.9994 0 + 40279 TIP3 5338 TIP3 H1 HT 0.417000 1.00800 0 + 40280 TIP3 5338 TIP3 H2 HT 0.417000 1.00800 0 + 40281 TIP3 5339 TIP3 OH2 OT -0.834000 15.9994 0 + 40282 TIP3 5339 TIP3 H1 HT 0.417000 1.00800 0 + 40283 TIP3 5339 TIP3 H2 HT 0.417000 1.00800 0 + 40284 TIP3 5340 TIP3 OH2 OT -0.834000 15.9994 0 + 40285 TIP3 5340 TIP3 H1 HT 0.417000 1.00800 0 + 40286 TIP3 5340 TIP3 H2 HT 0.417000 1.00800 0 + 40287 TIP3 5341 TIP3 OH2 OT -0.834000 15.9994 0 + 40288 TIP3 5341 TIP3 H1 HT 0.417000 1.00800 0 + 40289 TIP3 5341 TIP3 H2 HT 0.417000 1.00800 0 + 40290 TIP3 5342 TIP3 OH2 OT -0.834000 15.9994 0 + 40291 TIP3 5342 TIP3 H1 HT 0.417000 1.00800 0 + 40292 TIP3 5342 TIP3 H2 HT 0.417000 1.00800 0 + 40293 TIP3 5343 TIP3 OH2 OT -0.834000 15.9994 0 + 40294 TIP3 5343 TIP3 H1 HT 0.417000 1.00800 0 + 40295 TIP3 5343 TIP3 H2 HT 0.417000 1.00800 0 + 40296 TIP3 5344 TIP3 OH2 OT -0.834000 15.9994 0 + 40297 TIP3 5344 TIP3 H1 HT 0.417000 1.00800 0 + 40298 TIP3 5344 TIP3 H2 HT 0.417000 1.00800 0 + 40299 TIP3 5345 TIP3 OH2 OT -0.834000 15.9994 0 + 40300 TIP3 5345 TIP3 H1 HT 0.417000 1.00800 0 + 40301 TIP3 5345 TIP3 H2 HT 0.417000 1.00800 0 + 40302 TIP3 5346 TIP3 OH2 OT -0.834000 15.9994 0 + 40303 TIP3 5346 TIP3 H1 HT 0.417000 1.00800 0 + 40304 TIP3 5346 TIP3 H2 HT 0.417000 1.00800 0 + 40305 TIP3 5347 TIP3 OH2 OT -0.834000 15.9994 0 + 40306 TIP3 5347 TIP3 H1 HT 0.417000 1.00800 0 + 40307 TIP3 5347 TIP3 H2 HT 0.417000 1.00800 0 + 40308 TIP3 5348 TIP3 OH2 OT -0.834000 15.9994 0 + 40309 TIP3 5348 TIP3 H1 HT 0.417000 1.00800 0 + 40310 TIP3 5348 TIP3 H2 HT 0.417000 1.00800 0 + 40311 TIP3 5349 TIP3 OH2 OT -0.834000 15.9994 0 + 40312 TIP3 5349 TIP3 H1 HT 0.417000 1.00800 0 + 40313 TIP3 5349 TIP3 H2 HT 0.417000 1.00800 0 + 40314 TIP3 5350 TIP3 OH2 OT -0.834000 15.9994 0 + 40315 TIP3 5350 TIP3 H1 HT 0.417000 1.00800 0 + 40316 TIP3 5350 TIP3 H2 HT 0.417000 1.00800 0 + 40317 TIP3 5351 TIP3 OH2 OT -0.834000 15.9994 0 + 40318 TIP3 5351 TIP3 H1 HT 0.417000 1.00800 0 + 40319 TIP3 5351 TIP3 H2 HT 0.417000 1.00800 0 + 40320 TIP3 5352 TIP3 OH2 OT -0.834000 15.9994 0 + 40321 TIP3 5352 TIP3 H1 HT 0.417000 1.00800 0 + 40322 TIP3 5352 TIP3 H2 HT 0.417000 1.00800 0 + 40323 TIP3 5353 TIP3 OH2 OT -0.834000 15.9994 0 + 40324 TIP3 5353 TIP3 H1 HT 0.417000 1.00800 0 + 40325 TIP3 5353 TIP3 H2 HT 0.417000 1.00800 0 + 40326 TIP3 5354 TIP3 OH2 OT -0.834000 15.9994 0 + 40327 TIP3 5354 TIP3 H1 HT 0.417000 1.00800 0 + 40328 TIP3 5354 TIP3 H2 HT 0.417000 1.00800 0 + 40329 TIP3 5355 TIP3 OH2 OT -0.834000 15.9994 0 + 40330 TIP3 5355 TIP3 H1 HT 0.417000 1.00800 0 + 40331 TIP3 5355 TIP3 H2 HT 0.417000 1.00800 0 + 40332 TIP3 5356 TIP3 OH2 OT -0.834000 15.9994 0 + 40333 TIP3 5356 TIP3 H1 HT 0.417000 1.00800 0 + 40334 TIP3 5356 TIP3 H2 HT 0.417000 1.00800 0 + 40335 TIP3 5357 TIP3 OH2 OT -0.834000 15.9994 0 + 40336 TIP3 5357 TIP3 H1 HT 0.417000 1.00800 0 + 40337 TIP3 5357 TIP3 H2 HT 0.417000 1.00800 0 + 40338 TIP3 5358 TIP3 OH2 OT -0.834000 15.9994 0 + 40339 TIP3 5358 TIP3 H1 HT 0.417000 1.00800 0 + 40340 TIP3 5358 TIP3 H2 HT 0.417000 1.00800 0 + 40341 TIP3 5359 TIP3 OH2 OT -0.834000 15.9994 0 + 40342 TIP3 5359 TIP3 H1 HT 0.417000 1.00800 0 + 40343 TIP3 5359 TIP3 H2 HT 0.417000 1.00800 0 + 40344 TIP3 5360 TIP3 OH2 OT -0.834000 15.9994 0 + 40345 TIP3 5360 TIP3 H1 HT 0.417000 1.00800 0 + 40346 TIP3 5360 TIP3 H2 HT 0.417000 1.00800 0 + 40347 TIP3 5361 TIP3 OH2 OT -0.834000 15.9994 0 + 40348 TIP3 5361 TIP3 H1 HT 0.417000 1.00800 0 + 40349 TIP3 5361 TIP3 H2 HT 0.417000 1.00800 0 + 40350 TIP3 5362 TIP3 OH2 OT -0.834000 15.9994 0 + 40351 TIP3 5362 TIP3 H1 HT 0.417000 1.00800 0 + 40352 TIP3 5362 TIP3 H2 HT 0.417000 1.00800 0 + 40353 TIP3 5363 TIP3 OH2 OT -0.834000 15.9994 0 + 40354 TIP3 5363 TIP3 H1 HT 0.417000 1.00800 0 + 40355 TIP3 5363 TIP3 H2 HT 0.417000 1.00800 0 + 40356 TIP3 5364 TIP3 OH2 OT -0.834000 15.9994 0 + 40357 TIP3 5364 TIP3 H1 HT 0.417000 1.00800 0 + 40358 TIP3 5364 TIP3 H2 HT 0.417000 1.00800 0 + 40359 TIP3 5365 TIP3 OH2 OT -0.834000 15.9994 0 + 40360 TIP3 5365 TIP3 H1 HT 0.417000 1.00800 0 + 40361 TIP3 5365 TIP3 H2 HT 0.417000 1.00800 0 + 40362 TIP3 5366 TIP3 OH2 OT -0.834000 15.9994 0 + 40363 TIP3 5366 TIP3 H1 HT 0.417000 1.00800 0 + 40364 TIP3 5366 TIP3 H2 HT 0.417000 1.00800 0 + 40365 TIP3 5367 TIP3 OH2 OT -0.834000 15.9994 0 + 40366 TIP3 5367 TIP3 H1 HT 0.417000 1.00800 0 + 40367 TIP3 5367 TIP3 H2 HT 0.417000 1.00800 0 + 40368 TIP3 5368 TIP3 OH2 OT -0.834000 15.9994 0 + 40369 TIP3 5368 TIP3 H1 HT 0.417000 1.00800 0 + 40370 TIP3 5368 TIP3 H2 HT 0.417000 1.00800 0 + 40371 TIP3 5369 TIP3 OH2 OT -0.834000 15.9994 0 + 40372 TIP3 5369 TIP3 H1 HT 0.417000 1.00800 0 + 40373 TIP3 5369 TIP3 H2 HT 0.417000 1.00800 0 + 40374 TIP3 5370 TIP3 OH2 OT -0.834000 15.9994 0 + 40375 TIP3 5370 TIP3 H1 HT 0.417000 1.00800 0 + 40376 TIP3 5370 TIP3 H2 HT 0.417000 1.00800 0 + 40377 TIP3 5371 TIP3 OH2 OT -0.834000 15.9994 0 + 40378 TIP3 5371 TIP3 H1 HT 0.417000 1.00800 0 + 40379 TIP3 5371 TIP3 H2 HT 0.417000 1.00800 0 + 40380 TIP3 5372 TIP3 OH2 OT -0.834000 15.9994 0 + 40381 TIP3 5372 TIP3 H1 HT 0.417000 1.00800 0 + 40382 TIP3 5372 TIP3 H2 HT 0.417000 1.00800 0 + 40383 TIP3 5373 TIP3 OH2 OT -0.834000 15.9994 0 + 40384 TIP3 5373 TIP3 H1 HT 0.417000 1.00800 0 + 40385 TIP3 5373 TIP3 H2 HT 0.417000 1.00800 0 + 40386 TIP3 5374 TIP3 OH2 OT -0.834000 15.9994 0 + 40387 TIP3 5374 TIP3 H1 HT 0.417000 1.00800 0 + 40388 TIP3 5374 TIP3 H2 HT 0.417000 1.00800 0 + 40389 TIP3 5375 TIP3 OH2 OT -0.834000 15.9994 0 + 40390 TIP3 5375 TIP3 H1 HT 0.417000 1.00800 0 + 40391 TIP3 5375 TIP3 H2 HT 0.417000 1.00800 0 + 40392 TIP3 5376 TIP3 OH2 OT -0.834000 15.9994 0 + 40393 TIP3 5376 TIP3 H1 HT 0.417000 1.00800 0 + 40394 TIP3 5376 TIP3 H2 HT 0.417000 1.00800 0 + 40395 TIP3 5377 TIP3 OH2 OT -0.834000 15.9994 0 + 40396 TIP3 5377 TIP3 H1 HT 0.417000 1.00800 0 + 40397 TIP3 5377 TIP3 H2 HT 0.417000 1.00800 0 + 40398 TIP3 5378 TIP3 OH2 OT -0.834000 15.9994 0 + 40399 TIP3 5378 TIP3 H1 HT 0.417000 1.00800 0 + 40400 TIP3 5378 TIP3 H2 HT 0.417000 1.00800 0 + 40401 TIP3 5379 TIP3 OH2 OT -0.834000 15.9994 0 + 40402 TIP3 5379 TIP3 H1 HT 0.417000 1.00800 0 + 40403 TIP3 5379 TIP3 H2 HT 0.417000 1.00800 0 + 40404 TIP3 5380 TIP3 OH2 OT -0.834000 15.9994 0 + 40405 TIP3 5380 TIP3 H1 HT 0.417000 1.00800 0 + 40406 TIP3 5380 TIP3 H2 HT 0.417000 1.00800 0 + 40407 TIP3 5381 TIP3 OH2 OT -0.834000 15.9994 0 + 40408 TIP3 5381 TIP3 H1 HT 0.417000 1.00800 0 + 40409 TIP3 5381 TIP3 H2 HT 0.417000 1.00800 0 + 40410 TIP3 5382 TIP3 OH2 OT -0.834000 15.9994 0 + 40411 TIP3 5382 TIP3 H1 HT 0.417000 1.00800 0 + 40412 TIP3 5382 TIP3 H2 HT 0.417000 1.00800 0 + 40413 TIP3 5383 TIP3 OH2 OT -0.834000 15.9994 0 + 40414 TIP3 5383 TIP3 H1 HT 0.417000 1.00800 0 + 40415 TIP3 5383 TIP3 H2 HT 0.417000 1.00800 0 + 40416 TIP3 5384 TIP3 OH2 OT -0.834000 15.9994 0 + 40417 TIP3 5384 TIP3 H1 HT 0.417000 1.00800 0 + 40418 TIP3 5384 TIP3 H2 HT 0.417000 1.00800 0 + 40419 TIP3 5385 TIP3 OH2 OT -0.834000 15.9994 0 + 40420 TIP3 5385 TIP3 H1 HT 0.417000 1.00800 0 + 40421 TIP3 5385 TIP3 H2 HT 0.417000 1.00800 0 + 40422 TIP3 5386 TIP3 OH2 OT -0.834000 15.9994 0 + 40423 TIP3 5386 TIP3 H1 HT 0.417000 1.00800 0 + 40424 TIP3 5386 TIP3 H2 HT 0.417000 1.00800 0 + 40425 TIP3 5387 TIP3 OH2 OT -0.834000 15.9994 0 + 40426 TIP3 5387 TIP3 H1 HT 0.417000 1.00800 0 + 40427 TIP3 5387 TIP3 H2 HT 0.417000 1.00800 0 + 40428 TIP3 5388 TIP3 OH2 OT -0.834000 15.9994 0 + 40429 TIP3 5388 TIP3 H1 HT 0.417000 1.00800 0 + 40430 TIP3 5388 TIP3 H2 HT 0.417000 1.00800 0 + 40431 TIP3 5389 TIP3 OH2 OT -0.834000 15.9994 0 + 40432 TIP3 5389 TIP3 H1 HT 0.417000 1.00800 0 + 40433 TIP3 5389 TIP3 H2 HT 0.417000 1.00800 0 + 40434 TIP3 5390 TIP3 OH2 OT -0.834000 15.9994 0 + 40435 TIP3 5390 TIP3 H1 HT 0.417000 1.00800 0 + 40436 TIP3 5390 TIP3 H2 HT 0.417000 1.00800 0 + 40437 TIP3 5391 TIP3 OH2 OT -0.834000 15.9994 0 + 40438 TIP3 5391 TIP3 H1 HT 0.417000 1.00800 0 + 40439 TIP3 5391 TIP3 H2 HT 0.417000 1.00800 0 + 40440 TIP3 5392 TIP3 OH2 OT -0.834000 15.9994 0 + 40441 TIP3 5392 TIP3 H1 HT 0.417000 1.00800 0 + 40442 TIP3 5392 TIP3 H2 HT 0.417000 1.00800 0 + 40443 TIP3 5393 TIP3 OH2 OT -0.834000 15.9994 0 + 40444 TIP3 5393 TIP3 H1 HT 0.417000 1.00800 0 + 40445 TIP3 5393 TIP3 H2 HT 0.417000 1.00800 0 + 40446 TIP3 5394 TIP3 OH2 OT -0.834000 15.9994 0 + 40447 TIP3 5394 TIP3 H1 HT 0.417000 1.00800 0 + 40448 TIP3 5394 TIP3 H2 HT 0.417000 1.00800 0 + 40449 TIP3 5395 TIP3 OH2 OT -0.834000 15.9994 0 + 40450 TIP3 5395 TIP3 H1 HT 0.417000 1.00800 0 + 40451 TIP3 5395 TIP3 H2 HT 0.417000 1.00800 0 + 40452 TIP3 5396 TIP3 OH2 OT -0.834000 15.9994 0 + 40453 TIP3 5396 TIP3 H1 HT 0.417000 1.00800 0 + 40454 TIP3 5396 TIP3 H2 HT 0.417000 1.00800 0 + 40455 TIP3 5397 TIP3 OH2 OT -0.834000 15.9994 0 + 40456 TIP3 5397 TIP3 H1 HT 0.417000 1.00800 0 + 40457 TIP3 5397 TIP3 H2 HT 0.417000 1.00800 0 + 40458 TIP3 5398 TIP3 OH2 OT -0.834000 15.9994 0 + 40459 TIP3 5398 TIP3 H1 HT 0.417000 1.00800 0 + 40460 TIP3 5398 TIP3 H2 HT 0.417000 1.00800 0 + 40461 TIP3 5399 TIP3 OH2 OT -0.834000 15.9994 0 + 40462 TIP3 5399 TIP3 H1 HT 0.417000 1.00800 0 + 40463 TIP3 5399 TIP3 H2 HT 0.417000 1.00800 0 + 40464 TIP3 5400 TIP3 OH2 OT -0.834000 15.9994 0 + 40465 TIP3 5400 TIP3 H1 HT 0.417000 1.00800 0 + 40466 TIP3 5400 TIP3 H2 HT 0.417000 1.00800 0 + 40467 TIP3 5401 TIP3 OH2 OT -0.834000 15.9994 0 + 40468 TIP3 5401 TIP3 H1 HT 0.417000 1.00800 0 + 40469 TIP3 5401 TIP3 H2 HT 0.417000 1.00800 0 + 40470 TIP3 5402 TIP3 OH2 OT -0.834000 15.9994 0 + 40471 TIP3 5402 TIP3 H1 HT 0.417000 1.00800 0 + 40472 TIP3 5402 TIP3 H2 HT 0.417000 1.00800 0 + 40473 TIP3 5403 TIP3 OH2 OT -0.834000 15.9994 0 + 40474 TIP3 5403 TIP3 H1 HT 0.417000 1.00800 0 + 40475 TIP3 5403 TIP3 H2 HT 0.417000 1.00800 0 + 40476 TIP3 5404 TIP3 OH2 OT -0.834000 15.9994 0 + 40477 TIP3 5404 TIP3 H1 HT 0.417000 1.00800 0 + 40478 TIP3 5404 TIP3 H2 HT 0.417000 1.00800 0 + 40479 TIP3 5405 TIP3 OH2 OT -0.834000 15.9994 0 + 40480 TIP3 5405 TIP3 H1 HT 0.417000 1.00800 0 + 40481 TIP3 5405 TIP3 H2 HT 0.417000 1.00800 0 + 40482 TIP3 5406 TIP3 OH2 OT -0.834000 15.9994 0 + 40483 TIP3 5406 TIP3 H1 HT 0.417000 1.00800 0 + 40484 TIP3 5406 TIP3 H2 HT 0.417000 1.00800 0 + 40485 TIP3 5407 TIP3 OH2 OT -0.834000 15.9994 0 + 40486 TIP3 5407 TIP3 H1 HT 0.417000 1.00800 0 + 40487 TIP3 5407 TIP3 H2 HT 0.417000 1.00800 0 + 40488 TIP3 5408 TIP3 OH2 OT -0.834000 15.9994 0 + 40489 TIP3 5408 TIP3 H1 HT 0.417000 1.00800 0 + 40490 TIP3 5408 TIP3 H2 HT 0.417000 1.00800 0 + 40491 TIP3 5409 TIP3 OH2 OT -0.834000 15.9994 0 + 40492 TIP3 5409 TIP3 H1 HT 0.417000 1.00800 0 + 40493 TIP3 5409 TIP3 H2 HT 0.417000 1.00800 0 + 40494 TIP3 5410 TIP3 OH2 OT -0.834000 15.9994 0 + 40495 TIP3 5410 TIP3 H1 HT 0.417000 1.00800 0 + 40496 TIP3 5410 TIP3 H2 HT 0.417000 1.00800 0 + 40497 TIP3 5411 TIP3 OH2 OT -0.834000 15.9994 0 + 40498 TIP3 5411 TIP3 H1 HT 0.417000 1.00800 0 + 40499 TIP3 5411 TIP3 H2 HT 0.417000 1.00800 0 + 40500 TIP3 5412 TIP3 OH2 OT -0.834000 15.9994 0 + 40501 TIP3 5412 TIP3 H1 HT 0.417000 1.00800 0 + 40502 TIP3 5412 TIP3 H2 HT 0.417000 1.00800 0 + 40503 TIP3 5413 TIP3 OH2 OT -0.834000 15.9994 0 + 40504 TIP3 5413 TIP3 H1 HT 0.417000 1.00800 0 + 40505 TIP3 5413 TIP3 H2 HT 0.417000 1.00800 0 + 40506 TIP3 5414 TIP3 OH2 OT -0.834000 15.9994 0 + 40507 TIP3 5414 TIP3 H1 HT 0.417000 1.00800 0 + 40508 TIP3 5414 TIP3 H2 HT 0.417000 1.00800 0 + 40509 TIP3 5415 TIP3 OH2 OT -0.834000 15.9994 0 + 40510 TIP3 5415 TIP3 H1 HT 0.417000 1.00800 0 + 40511 TIP3 5415 TIP3 H2 HT 0.417000 1.00800 0 + 40512 TIP3 5416 TIP3 OH2 OT -0.834000 15.9994 0 + 40513 TIP3 5416 TIP3 H1 HT 0.417000 1.00800 0 + 40514 TIP3 5416 TIP3 H2 HT 0.417000 1.00800 0 + 40515 TIP3 5417 TIP3 OH2 OT -0.834000 15.9994 0 + 40516 TIP3 5417 TIP3 H1 HT 0.417000 1.00800 0 + 40517 TIP3 5417 TIP3 H2 HT 0.417000 1.00800 0 + 40518 TIP3 5418 TIP3 OH2 OT -0.834000 15.9994 0 + 40519 TIP3 5418 TIP3 H1 HT 0.417000 1.00800 0 + 40520 TIP3 5418 TIP3 H2 HT 0.417000 1.00800 0 + 40521 TIP3 5419 TIP3 OH2 OT -0.834000 15.9994 0 + 40522 TIP3 5419 TIP3 H1 HT 0.417000 1.00800 0 + 40523 TIP3 5419 TIP3 H2 HT 0.417000 1.00800 0 + 40524 TIP3 5420 TIP3 OH2 OT -0.834000 15.9994 0 + 40525 TIP3 5420 TIP3 H1 HT 0.417000 1.00800 0 + 40526 TIP3 5420 TIP3 H2 HT 0.417000 1.00800 0 + 40527 TIP3 5421 TIP3 OH2 OT -0.834000 15.9994 0 + 40528 TIP3 5421 TIP3 H1 HT 0.417000 1.00800 0 + 40529 TIP3 5421 TIP3 H2 HT 0.417000 1.00800 0 + 40530 TIP3 5422 TIP3 OH2 OT -0.834000 15.9994 0 + 40531 TIP3 5422 TIP3 H1 HT 0.417000 1.00800 0 + 40532 TIP3 5422 TIP3 H2 HT 0.417000 1.00800 0 + 40533 TIP3 5423 TIP3 OH2 OT -0.834000 15.9994 0 + 40534 TIP3 5423 TIP3 H1 HT 0.417000 1.00800 0 + 40535 TIP3 5423 TIP3 H2 HT 0.417000 1.00800 0 + 40536 TIP3 5424 TIP3 OH2 OT -0.834000 15.9994 0 + 40537 TIP3 5424 TIP3 H1 HT 0.417000 1.00800 0 + 40538 TIP3 5424 TIP3 H2 HT 0.417000 1.00800 0 + 40539 TIP3 5425 TIP3 OH2 OT -0.834000 15.9994 0 + 40540 TIP3 5425 TIP3 H1 HT 0.417000 1.00800 0 + 40541 TIP3 5425 TIP3 H2 HT 0.417000 1.00800 0 + 40542 TIP3 5426 TIP3 OH2 OT -0.834000 15.9994 0 + 40543 TIP3 5426 TIP3 H1 HT 0.417000 1.00800 0 + 40544 TIP3 5426 TIP3 H2 HT 0.417000 1.00800 0 + 40545 TIP3 5427 TIP3 OH2 OT -0.834000 15.9994 0 + 40546 TIP3 5427 TIP3 H1 HT 0.417000 1.00800 0 + 40547 TIP3 5427 TIP3 H2 HT 0.417000 1.00800 0 + 40548 TIP3 5428 TIP3 OH2 OT -0.834000 15.9994 0 + 40549 TIP3 5428 TIP3 H1 HT 0.417000 1.00800 0 + 40550 TIP3 5428 TIP3 H2 HT 0.417000 1.00800 0 + 40551 TIP3 5429 TIP3 OH2 OT -0.834000 15.9994 0 + 40552 TIP3 5429 TIP3 H1 HT 0.417000 1.00800 0 + 40553 TIP3 5429 TIP3 H2 HT 0.417000 1.00800 0 + 40554 TIP3 5430 TIP3 OH2 OT -0.834000 15.9994 0 + 40555 TIP3 5430 TIP3 H1 HT 0.417000 1.00800 0 + 40556 TIP3 5430 TIP3 H2 HT 0.417000 1.00800 0 + 40557 TIP3 5431 TIP3 OH2 OT -0.834000 15.9994 0 + 40558 TIP3 5431 TIP3 H1 HT 0.417000 1.00800 0 + 40559 TIP3 5431 TIP3 H2 HT 0.417000 1.00800 0 + 40560 TIP3 5432 TIP3 OH2 OT -0.834000 15.9994 0 + 40561 TIP3 5432 TIP3 H1 HT 0.417000 1.00800 0 + 40562 TIP3 5432 TIP3 H2 HT 0.417000 1.00800 0 + 40563 TIP3 5433 TIP3 OH2 OT -0.834000 15.9994 0 + 40564 TIP3 5433 TIP3 H1 HT 0.417000 1.00800 0 + 40565 TIP3 5433 TIP3 H2 HT 0.417000 1.00800 0 + 40566 TIP3 5434 TIP3 OH2 OT -0.834000 15.9994 0 + 40567 TIP3 5434 TIP3 H1 HT 0.417000 1.00800 0 + 40568 TIP3 5434 TIP3 H2 HT 0.417000 1.00800 0 + 40569 TIP3 5435 TIP3 OH2 OT -0.834000 15.9994 0 + 40570 TIP3 5435 TIP3 H1 HT 0.417000 1.00800 0 + 40571 TIP3 5435 TIP3 H2 HT 0.417000 1.00800 0 + 40572 TIP3 5436 TIP3 OH2 OT -0.834000 15.9994 0 + 40573 TIP3 5436 TIP3 H1 HT 0.417000 1.00800 0 + 40574 TIP3 5436 TIP3 H2 HT 0.417000 1.00800 0 + 40575 TIP3 5437 TIP3 OH2 OT -0.834000 15.9994 0 + 40576 TIP3 5437 TIP3 H1 HT 0.417000 1.00800 0 + 40577 TIP3 5437 TIP3 H2 HT 0.417000 1.00800 0 + 40578 TIP3 5438 TIP3 OH2 OT -0.834000 15.9994 0 + 40579 TIP3 5438 TIP3 H1 HT 0.417000 1.00800 0 + 40580 TIP3 5438 TIP3 H2 HT 0.417000 1.00800 0 + 40581 TIP3 5439 TIP3 OH2 OT -0.834000 15.9994 0 + 40582 TIP3 5439 TIP3 H1 HT 0.417000 1.00800 0 + 40583 TIP3 5439 TIP3 H2 HT 0.417000 1.00800 0 + 40584 TIP3 5440 TIP3 OH2 OT -0.834000 15.9994 0 + 40585 TIP3 5440 TIP3 H1 HT 0.417000 1.00800 0 + 40586 TIP3 5440 TIP3 H2 HT 0.417000 1.00800 0 + 40587 TIP3 5441 TIP3 OH2 OT -0.834000 15.9994 0 + 40588 TIP3 5441 TIP3 H1 HT 0.417000 1.00800 0 + 40589 TIP3 5441 TIP3 H2 HT 0.417000 1.00800 0 + 40590 TIP3 5442 TIP3 OH2 OT -0.834000 15.9994 0 + 40591 TIP3 5442 TIP3 H1 HT 0.417000 1.00800 0 + 40592 TIP3 5442 TIP3 H2 HT 0.417000 1.00800 0 + 40593 TIP3 5443 TIP3 OH2 OT -0.834000 15.9994 0 + 40594 TIP3 5443 TIP3 H1 HT 0.417000 1.00800 0 + 40595 TIP3 5443 TIP3 H2 HT 0.417000 1.00800 0 + 40596 TIP3 5444 TIP3 OH2 OT -0.834000 15.9994 0 + 40597 TIP3 5444 TIP3 H1 HT 0.417000 1.00800 0 + 40598 TIP3 5444 TIP3 H2 HT 0.417000 1.00800 0 + 40599 TIP3 5445 TIP3 OH2 OT -0.834000 15.9994 0 + 40600 TIP3 5445 TIP3 H1 HT 0.417000 1.00800 0 + 40601 TIP3 5445 TIP3 H2 HT 0.417000 1.00800 0 + 40602 TIP3 5446 TIP3 OH2 OT -0.834000 15.9994 0 + 40603 TIP3 5446 TIP3 H1 HT 0.417000 1.00800 0 + 40604 TIP3 5446 TIP3 H2 HT 0.417000 1.00800 0 + 40605 TIP3 5447 TIP3 OH2 OT -0.834000 15.9994 0 + 40606 TIP3 5447 TIP3 H1 HT 0.417000 1.00800 0 + 40607 TIP3 5447 TIP3 H2 HT 0.417000 1.00800 0 + 40608 TIP3 5448 TIP3 OH2 OT -0.834000 15.9994 0 + 40609 TIP3 5448 TIP3 H1 HT 0.417000 1.00800 0 + 40610 TIP3 5448 TIP3 H2 HT 0.417000 1.00800 0 + 40611 TIP3 5449 TIP3 OH2 OT -0.834000 15.9994 0 + 40612 TIP3 5449 TIP3 H1 HT 0.417000 1.00800 0 + 40613 TIP3 5449 TIP3 H2 HT 0.417000 1.00800 0 + 40614 TIP3 5450 TIP3 OH2 OT -0.834000 15.9994 0 + 40615 TIP3 5450 TIP3 H1 HT 0.417000 1.00800 0 + 40616 TIP3 5450 TIP3 H2 HT 0.417000 1.00800 0 + 40617 TIP3 5451 TIP3 OH2 OT -0.834000 15.9994 0 + 40618 TIP3 5451 TIP3 H1 HT 0.417000 1.00800 0 + 40619 TIP3 5451 TIP3 H2 HT 0.417000 1.00800 0 + 40620 TIP3 5452 TIP3 OH2 OT -0.834000 15.9994 0 + 40621 TIP3 5452 TIP3 H1 HT 0.417000 1.00800 0 + 40622 TIP3 5452 TIP3 H2 HT 0.417000 1.00800 0 + 40623 TIP3 5453 TIP3 OH2 OT -0.834000 15.9994 0 + 40624 TIP3 5453 TIP3 H1 HT 0.417000 1.00800 0 + 40625 TIP3 5453 TIP3 H2 HT 0.417000 1.00800 0 + 40626 TIP3 5454 TIP3 OH2 OT -0.834000 15.9994 0 + 40627 TIP3 5454 TIP3 H1 HT 0.417000 1.00800 0 + 40628 TIP3 5454 TIP3 H2 HT 0.417000 1.00800 0 + 40629 TIP3 5455 TIP3 OH2 OT -0.834000 15.9994 0 + 40630 TIP3 5455 TIP3 H1 HT 0.417000 1.00800 0 + 40631 TIP3 5455 TIP3 H2 HT 0.417000 1.00800 0 + 40632 TIP3 5456 TIP3 OH2 OT -0.834000 15.9994 0 + 40633 TIP3 5456 TIP3 H1 HT 0.417000 1.00800 0 + 40634 TIP3 5456 TIP3 H2 HT 0.417000 1.00800 0 + 40635 TIP3 5457 TIP3 OH2 OT -0.834000 15.9994 0 + 40636 TIP3 5457 TIP3 H1 HT 0.417000 1.00800 0 + 40637 TIP3 5457 TIP3 H2 HT 0.417000 1.00800 0 + 40638 TIP3 5458 TIP3 OH2 OT -0.834000 15.9994 0 + 40639 TIP3 5458 TIP3 H1 HT 0.417000 1.00800 0 + 40640 TIP3 5458 TIP3 H2 HT 0.417000 1.00800 0 + 40641 TIP3 5459 TIP3 OH2 OT -0.834000 15.9994 0 + 40642 TIP3 5459 TIP3 H1 HT 0.417000 1.00800 0 + 40643 TIP3 5459 TIP3 H2 HT 0.417000 1.00800 0 + 40644 TIP3 5460 TIP3 OH2 OT -0.834000 15.9994 0 + 40645 TIP3 5460 TIP3 H1 HT 0.417000 1.00800 0 + 40646 TIP3 5460 TIP3 H2 HT 0.417000 1.00800 0 + 40647 TIP3 5461 TIP3 OH2 OT -0.834000 15.9994 0 + 40648 TIP3 5461 TIP3 H1 HT 0.417000 1.00800 0 + 40649 TIP3 5461 TIP3 H2 HT 0.417000 1.00800 0 + 40650 TIP3 5462 TIP3 OH2 OT -0.834000 15.9994 0 + 40651 TIP3 5462 TIP3 H1 HT 0.417000 1.00800 0 + 40652 TIP3 5462 TIP3 H2 HT 0.417000 1.00800 0 + 40653 TIP3 5463 TIP3 OH2 OT -0.834000 15.9994 0 + 40654 TIP3 5463 TIP3 H1 HT 0.417000 1.00800 0 + 40655 TIP3 5463 TIP3 H2 HT 0.417000 1.00800 0 + 40656 TIP3 5464 TIP3 OH2 OT -0.834000 15.9994 0 + 40657 TIP3 5464 TIP3 H1 HT 0.417000 1.00800 0 + 40658 TIP3 5464 TIP3 H2 HT 0.417000 1.00800 0 + 40659 TIP3 5465 TIP3 OH2 OT -0.834000 15.9994 0 + 40660 TIP3 5465 TIP3 H1 HT 0.417000 1.00800 0 + 40661 TIP3 5465 TIP3 H2 HT 0.417000 1.00800 0 + 40662 TIP3 5466 TIP3 OH2 OT -0.834000 15.9994 0 + 40663 TIP3 5466 TIP3 H1 HT 0.417000 1.00800 0 + 40664 TIP3 5466 TIP3 H2 HT 0.417000 1.00800 0 + 40665 TIP3 5467 TIP3 OH2 OT -0.834000 15.9994 0 + 40666 TIP3 5467 TIP3 H1 HT 0.417000 1.00800 0 + 40667 TIP3 5467 TIP3 H2 HT 0.417000 1.00800 0 + 40668 TIP3 5468 TIP3 OH2 OT -0.834000 15.9994 0 + 40669 TIP3 5468 TIP3 H1 HT 0.417000 1.00800 0 + 40670 TIP3 5468 TIP3 H2 HT 0.417000 1.00800 0 + 40671 TIP3 5469 TIP3 OH2 OT -0.834000 15.9994 0 + 40672 TIP3 5469 TIP3 H1 HT 0.417000 1.00800 0 + 40673 TIP3 5469 TIP3 H2 HT 0.417000 1.00800 0 + 40674 TIP3 5470 TIP3 OH2 OT -0.834000 15.9994 0 + 40675 TIP3 5470 TIP3 H1 HT 0.417000 1.00800 0 + 40676 TIP3 5470 TIP3 H2 HT 0.417000 1.00800 0 + 40677 TIP3 5471 TIP3 OH2 OT -0.834000 15.9994 0 + 40678 TIP3 5471 TIP3 H1 HT 0.417000 1.00800 0 + 40679 TIP3 5471 TIP3 H2 HT 0.417000 1.00800 0 + 40680 TIP3 5472 TIP3 OH2 OT -0.834000 15.9994 0 + 40681 TIP3 5472 TIP3 H1 HT 0.417000 1.00800 0 + 40682 TIP3 5472 TIP3 H2 HT 0.417000 1.00800 0 + 40683 TIP3 5473 TIP3 OH2 OT -0.834000 15.9994 0 + 40684 TIP3 5473 TIP3 H1 HT 0.417000 1.00800 0 + 40685 TIP3 5473 TIP3 H2 HT 0.417000 1.00800 0 + 40686 TIP3 5474 TIP3 OH2 OT -0.834000 15.9994 0 + 40687 TIP3 5474 TIP3 H1 HT 0.417000 1.00800 0 + 40688 TIP3 5474 TIP3 H2 HT 0.417000 1.00800 0 + 40689 TIP3 5475 TIP3 OH2 OT -0.834000 15.9994 0 + 40690 TIP3 5475 TIP3 H1 HT 0.417000 1.00800 0 + 40691 TIP3 5475 TIP3 H2 HT 0.417000 1.00800 0 + 40692 TIP3 5476 TIP3 OH2 OT -0.834000 15.9994 0 + 40693 TIP3 5476 TIP3 H1 HT 0.417000 1.00800 0 + 40694 TIP3 5476 TIP3 H2 HT 0.417000 1.00800 0 + 40695 TIP3 5477 TIP3 OH2 OT -0.834000 15.9994 0 + 40696 TIP3 5477 TIP3 H1 HT 0.417000 1.00800 0 + 40697 TIP3 5477 TIP3 H2 HT 0.417000 1.00800 0 + 40698 TIP3 5478 TIP3 OH2 OT -0.834000 15.9994 0 + 40699 TIP3 5478 TIP3 H1 HT 0.417000 1.00800 0 + 40700 TIP3 5478 TIP3 H2 HT 0.417000 1.00800 0 + 40701 TIP3 5479 TIP3 OH2 OT -0.834000 15.9994 0 + 40702 TIP3 5479 TIP3 H1 HT 0.417000 1.00800 0 + 40703 TIP3 5479 TIP3 H2 HT 0.417000 1.00800 0 + 40704 TIP3 5480 TIP3 OH2 OT -0.834000 15.9994 0 + 40705 TIP3 5480 TIP3 H1 HT 0.417000 1.00800 0 + 40706 TIP3 5480 TIP3 H2 HT 0.417000 1.00800 0 + 40707 TIP3 5481 TIP3 OH2 OT -0.834000 15.9994 0 + 40708 TIP3 5481 TIP3 H1 HT 0.417000 1.00800 0 + 40709 TIP3 5481 TIP3 H2 HT 0.417000 1.00800 0 + 40710 TIP3 5482 TIP3 OH2 OT -0.834000 15.9994 0 + 40711 TIP3 5482 TIP3 H1 HT 0.417000 1.00800 0 + 40712 TIP3 5482 TIP3 H2 HT 0.417000 1.00800 0 + 40713 TIP3 5483 TIP3 OH2 OT -0.834000 15.9994 0 + 40714 TIP3 5483 TIP3 H1 HT 0.417000 1.00800 0 + 40715 TIP3 5483 TIP3 H2 HT 0.417000 1.00800 0 + 40716 TIP3 5484 TIP3 OH2 OT -0.834000 15.9994 0 + 40717 TIP3 5484 TIP3 H1 HT 0.417000 1.00800 0 + 40718 TIP3 5484 TIP3 H2 HT 0.417000 1.00800 0 + 40719 TIP3 5485 TIP3 OH2 OT -0.834000 15.9994 0 + 40720 TIP3 5485 TIP3 H1 HT 0.417000 1.00800 0 + 40721 TIP3 5485 TIP3 H2 HT 0.417000 1.00800 0 + 40722 TIP3 5486 TIP3 OH2 OT -0.834000 15.9994 0 + 40723 TIP3 5486 TIP3 H1 HT 0.417000 1.00800 0 + 40724 TIP3 5486 TIP3 H2 HT 0.417000 1.00800 0 + 40725 TIP3 5487 TIP3 OH2 OT -0.834000 15.9994 0 + 40726 TIP3 5487 TIP3 H1 HT 0.417000 1.00800 0 + 40727 TIP3 5487 TIP3 H2 HT 0.417000 1.00800 0 + 40728 TIP3 5488 TIP3 OH2 OT -0.834000 15.9994 0 + 40729 TIP3 5488 TIP3 H1 HT 0.417000 1.00800 0 + 40730 TIP3 5488 TIP3 H2 HT 0.417000 1.00800 0 + 40731 TIP3 5489 TIP3 OH2 OT -0.834000 15.9994 0 + 40732 TIP3 5489 TIP3 H1 HT 0.417000 1.00800 0 + 40733 TIP3 5489 TIP3 H2 HT 0.417000 1.00800 0 + 40734 TIP3 5490 TIP3 OH2 OT -0.834000 15.9994 0 + 40735 TIP3 5490 TIP3 H1 HT 0.417000 1.00800 0 + 40736 TIP3 5490 TIP3 H2 HT 0.417000 1.00800 0 + 40737 TIP3 5491 TIP3 OH2 OT -0.834000 15.9994 0 + 40738 TIP3 5491 TIP3 H1 HT 0.417000 1.00800 0 + 40739 TIP3 5491 TIP3 H2 HT 0.417000 1.00800 0 + 40740 TIP3 5492 TIP3 OH2 OT -0.834000 15.9994 0 + 40741 TIP3 5492 TIP3 H1 HT 0.417000 1.00800 0 + 40742 TIP3 5492 TIP3 H2 HT 0.417000 1.00800 0 + 40743 TIP3 5493 TIP3 OH2 OT -0.834000 15.9994 0 + 40744 TIP3 5493 TIP3 H1 HT 0.417000 1.00800 0 + 40745 TIP3 5493 TIP3 H2 HT 0.417000 1.00800 0 + 40746 TIP3 5494 TIP3 OH2 OT -0.834000 15.9994 0 + 40747 TIP3 5494 TIP3 H1 HT 0.417000 1.00800 0 + 40748 TIP3 5494 TIP3 H2 HT 0.417000 1.00800 0 + 40749 TIP3 5495 TIP3 OH2 OT -0.834000 15.9994 0 + 40750 TIP3 5495 TIP3 H1 HT 0.417000 1.00800 0 + 40751 TIP3 5495 TIP3 H2 HT 0.417000 1.00800 0 + 40752 TIP3 5496 TIP3 OH2 OT -0.834000 15.9994 0 + 40753 TIP3 5496 TIP3 H1 HT 0.417000 1.00800 0 + 40754 TIP3 5496 TIP3 H2 HT 0.417000 1.00800 0 + 40755 TIP3 5497 TIP3 OH2 OT -0.834000 15.9994 0 + 40756 TIP3 5497 TIP3 H1 HT 0.417000 1.00800 0 + 40757 TIP3 5497 TIP3 H2 HT 0.417000 1.00800 0 + 40758 TIP3 5498 TIP3 OH2 OT -0.834000 15.9994 0 + 40759 TIP3 5498 TIP3 H1 HT 0.417000 1.00800 0 + 40760 TIP3 5498 TIP3 H2 HT 0.417000 1.00800 0 + 40761 TIP3 5499 TIP3 OH2 OT -0.834000 15.9994 0 + 40762 TIP3 5499 TIP3 H1 HT 0.417000 1.00800 0 + 40763 TIP3 5499 TIP3 H2 HT 0.417000 1.00800 0 + 40764 TIP3 5500 TIP3 OH2 OT -0.834000 15.9994 0 + 40765 TIP3 5500 TIP3 H1 HT 0.417000 1.00800 0 + 40766 TIP3 5500 TIP3 H2 HT 0.417000 1.00800 0 + 40767 TIP3 5501 TIP3 OH2 OT -0.834000 15.9994 0 + 40768 TIP3 5501 TIP3 H1 HT 0.417000 1.00800 0 + 40769 TIP3 5501 TIP3 H2 HT 0.417000 1.00800 0 + 40770 TIP3 5502 TIP3 OH2 OT -0.834000 15.9994 0 + 40771 TIP3 5502 TIP3 H1 HT 0.417000 1.00800 0 + 40772 TIP3 5502 TIP3 H2 HT 0.417000 1.00800 0 + 40773 TIP3 5503 TIP3 OH2 OT -0.834000 15.9994 0 + 40774 TIP3 5503 TIP3 H1 HT 0.417000 1.00800 0 + 40775 TIP3 5503 TIP3 H2 HT 0.417000 1.00800 0 + 40776 TIP3 5504 TIP3 OH2 OT -0.834000 15.9994 0 + 40777 TIP3 5504 TIP3 H1 HT 0.417000 1.00800 0 + 40778 TIP3 5504 TIP3 H2 HT 0.417000 1.00800 0 + 40779 TIP3 5505 TIP3 OH2 OT -0.834000 15.9994 0 + 40780 TIP3 5505 TIP3 H1 HT 0.417000 1.00800 0 + 40781 TIP3 5505 TIP3 H2 HT 0.417000 1.00800 0 + 40782 TIP3 5506 TIP3 OH2 OT -0.834000 15.9994 0 + 40783 TIP3 5506 TIP3 H1 HT 0.417000 1.00800 0 + 40784 TIP3 5506 TIP3 H2 HT 0.417000 1.00800 0 + 40785 TIP3 5507 TIP3 OH2 OT -0.834000 15.9994 0 + 40786 TIP3 5507 TIP3 H1 HT 0.417000 1.00800 0 + 40787 TIP3 5507 TIP3 H2 HT 0.417000 1.00800 0 + 40788 TIP3 5508 TIP3 OH2 OT -0.834000 15.9994 0 + 40789 TIP3 5508 TIP3 H1 HT 0.417000 1.00800 0 + 40790 TIP3 5508 TIP3 H2 HT 0.417000 1.00800 0 + 40791 TIP3 5509 TIP3 OH2 OT -0.834000 15.9994 0 + 40792 TIP3 5509 TIP3 H1 HT 0.417000 1.00800 0 + 40793 TIP3 5509 TIP3 H2 HT 0.417000 1.00800 0 + 40794 TIP3 5510 TIP3 OH2 OT -0.834000 15.9994 0 + 40795 TIP3 5510 TIP3 H1 HT 0.417000 1.00800 0 + 40796 TIP3 5510 TIP3 H2 HT 0.417000 1.00800 0 + 40797 TIP3 5511 TIP3 OH2 OT -0.834000 15.9994 0 + 40798 TIP3 5511 TIP3 H1 HT 0.417000 1.00800 0 + 40799 TIP3 5511 TIP3 H2 HT 0.417000 1.00800 0 + 40800 TIP3 5512 TIP3 OH2 OT -0.834000 15.9994 0 + 40801 TIP3 5512 TIP3 H1 HT 0.417000 1.00800 0 + 40802 TIP3 5512 TIP3 H2 HT 0.417000 1.00800 0 + 40803 TIP3 5513 TIP3 OH2 OT -0.834000 15.9994 0 + 40804 TIP3 5513 TIP3 H1 HT 0.417000 1.00800 0 + 40805 TIP3 5513 TIP3 H2 HT 0.417000 1.00800 0 + 40806 TIP3 5514 TIP3 OH2 OT -0.834000 15.9994 0 + 40807 TIP3 5514 TIP3 H1 HT 0.417000 1.00800 0 + 40808 TIP3 5514 TIP3 H2 HT 0.417000 1.00800 0 + 40809 TIP3 5515 TIP3 OH2 OT -0.834000 15.9994 0 + 40810 TIP3 5515 TIP3 H1 HT 0.417000 1.00800 0 + 40811 TIP3 5515 TIP3 H2 HT 0.417000 1.00800 0 + 40812 TIP3 5516 TIP3 OH2 OT -0.834000 15.9994 0 + 40813 TIP3 5516 TIP3 H1 HT 0.417000 1.00800 0 + 40814 TIP3 5516 TIP3 H2 HT 0.417000 1.00800 0 + 40815 TIP3 5517 TIP3 OH2 OT -0.834000 15.9994 0 + 40816 TIP3 5517 TIP3 H1 HT 0.417000 1.00800 0 + 40817 TIP3 5517 TIP3 H2 HT 0.417000 1.00800 0 + 40818 TIP3 5518 TIP3 OH2 OT -0.834000 15.9994 0 + 40819 TIP3 5518 TIP3 H1 HT 0.417000 1.00800 0 + 40820 TIP3 5518 TIP3 H2 HT 0.417000 1.00800 0 + 40821 TIP3 5519 TIP3 OH2 OT -0.834000 15.9994 0 + 40822 TIP3 5519 TIP3 H1 HT 0.417000 1.00800 0 + 40823 TIP3 5519 TIP3 H2 HT 0.417000 1.00800 0 + 40824 TIP3 5520 TIP3 OH2 OT -0.834000 15.9994 0 + 40825 TIP3 5520 TIP3 H1 HT 0.417000 1.00800 0 + 40826 TIP3 5520 TIP3 H2 HT 0.417000 1.00800 0 + 40827 TIP3 5521 TIP3 OH2 OT -0.834000 15.9994 0 + 40828 TIP3 5521 TIP3 H1 HT 0.417000 1.00800 0 + 40829 TIP3 5521 TIP3 H2 HT 0.417000 1.00800 0 + 40830 TIP3 5522 TIP3 OH2 OT -0.834000 15.9994 0 + 40831 TIP3 5522 TIP3 H1 HT 0.417000 1.00800 0 + 40832 TIP3 5522 TIP3 H2 HT 0.417000 1.00800 0 + 40833 TIP3 5523 TIP3 OH2 OT -0.834000 15.9994 0 + 40834 TIP3 5523 TIP3 H1 HT 0.417000 1.00800 0 + 40835 TIP3 5523 TIP3 H2 HT 0.417000 1.00800 0 + 40836 TIP3 5524 TIP3 OH2 OT -0.834000 15.9994 0 + 40837 TIP3 5524 TIP3 H1 HT 0.417000 1.00800 0 + 40838 TIP3 5524 TIP3 H2 HT 0.417000 1.00800 0 + 40839 TIP3 5525 TIP3 OH2 OT -0.834000 15.9994 0 + 40840 TIP3 5525 TIP3 H1 HT 0.417000 1.00800 0 + 40841 TIP3 5525 TIP3 H2 HT 0.417000 1.00800 0 + 40842 TIP3 5526 TIP3 OH2 OT -0.834000 15.9994 0 + 40843 TIP3 5526 TIP3 H1 HT 0.417000 1.00800 0 + 40844 TIP3 5526 TIP3 H2 HT 0.417000 1.00800 0 + 40845 TIP3 5527 TIP3 OH2 OT -0.834000 15.9994 0 + 40846 TIP3 5527 TIP3 H1 HT 0.417000 1.00800 0 + 40847 TIP3 5527 TIP3 H2 HT 0.417000 1.00800 0 + 40848 TIP3 5528 TIP3 OH2 OT -0.834000 15.9994 0 + 40849 TIP3 5528 TIP3 H1 HT 0.417000 1.00800 0 + 40850 TIP3 5528 TIP3 H2 HT 0.417000 1.00800 0 + 40851 TIP3 5529 TIP3 OH2 OT -0.834000 15.9994 0 + 40852 TIP3 5529 TIP3 H1 HT 0.417000 1.00800 0 + 40853 TIP3 5529 TIP3 H2 HT 0.417000 1.00800 0 + 40854 TIP3 5530 TIP3 OH2 OT -0.834000 15.9994 0 + 40855 TIP3 5530 TIP3 H1 HT 0.417000 1.00800 0 + 40856 TIP3 5530 TIP3 H2 HT 0.417000 1.00800 0 + 40857 TIP3 5531 TIP3 OH2 OT -0.834000 15.9994 0 + 40858 TIP3 5531 TIP3 H1 HT 0.417000 1.00800 0 + 40859 TIP3 5531 TIP3 H2 HT 0.417000 1.00800 0 + 40860 TIP3 5532 TIP3 OH2 OT -0.834000 15.9994 0 + 40861 TIP3 5532 TIP3 H1 HT 0.417000 1.00800 0 + 40862 TIP3 5532 TIP3 H2 HT 0.417000 1.00800 0 + 40863 TIP3 5533 TIP3 OH2 OT -0.834000 15.9994 0 + 40864 TIP3 5533 TIP3 H1 HT 0.417000 1.00800 0 + 40865 TIP3 5533 TIP3 H2 HT 0.417000 1.00800 0 + 40866 TIP3 5534 TIP3 OH2 OT -0.834000 15.9994 0 + 40867 TIP3 5534 TIP3 H1 HT 0.417000 1.00800 0 + 40868 TIP3 5534 TIP3 H2 HT 0.417000 1.00800 0 + 40869 TIP3 5535 TIP3 OH2 OT -0.834000 15.9994 0 + 40870 TIP3 5535 TIP3 H1 HT 0.417000 1.00800 0 + 40871 TIP3 5535 TIP3 H2 HT 0.417000 1.00800 0 + 40872 TIP3 5536 TIP3 OH2 OT -0.834000 15.9994 0 + 40873 TIP3 5536 TIP3 H1 HT 0.417000 1.00800 0 + 40874 TIP3 5536 TIP3 H2 HT 0.417000 1.00800 0 + 40875 TIP3 5537 TIP3 OH2 OT -0.834000 15.9994 0 + 40876 TIP3 5537 TIP3 H1 HT 0.417000 1.00800 0 + 40877 TIP3 5537 TIP3 H2 HT 0.417000 1.00800 0 + 40878 TIP3 5538 TIP3 OH2 OT -0.834000 15.9994 0 + 40879 TIP3 5538 TIP3 H1 HT 0.417000 1.00800 0 + 40880 TIP3 5538 TIP3 H2 HT 0.417000 1.00800 0 + 40881 TIP3 5539 TIP3 OH2 OT -0.834000 15.9994 0 + 40882 TIP3 5539 TIP3 H1 HT 0.417000 1.00800 0 + 40883 TIP3 5539 TIP3 H2 HT 0.417000 1.00800 0 + 40884 TIP3 5540 TIP3 OH2 OT -0.834000 15.9994 0 + 40885 TIP3 5540 TIP3 H1 HT 0.417000 1.00800 0 + 40886 TIP3 5540 TIP3 H2 HT 0.417000 1.00800 0 + 40887 TIP3 5541 TIP3 OH2 OT -0.834000 15.9994 0 + 40888 TIP3 5541 TIP3 H1 HT 0.417000 1.00800 0 + 40889 TIP3 5541 TIP3 H2 HT 0.417000 1.00800 0 + 40890 TIP3 5542 TIP3 OH2 OT -0.834000 15.9994 0 + 40891 TIP3 5542 TIP3 H1 HT 0.417000 1.00800 0 + 40892 TIP3 5542 TIP3 H2 HT 0.417000 1.00800 0 + 40893 TIP3 5543 TIP3 OH2 OT -0.834000 15.9994 0 + 40894 TIP3 5543 TIP3 H1 HT 0.417000 1.00800 0 + 40895 TIP3 5543 TIP3 H2 HT 0.417000 1.00800 0 + 40896 TIP3 5544 TIP3 OH2 OT -0.834000 15.9994 0 + 40897 TIP3 5544 TIP3 H1 HT 0.417000 1.00800 0 + 40898 TIP3 5544 TIP3 H2 HT 0.417000 1.00800 0 + 40899 TIP3 5545 TIP3 OH2 OT -0.834000 15.9994 0 + 40900 TIP3 5545 TIP3 H1 HT 0.417000 1.00800 0 + 40901 TIP3 5545 TIP3 H2 HT 0.417000 1.00800 0 + 40902 TIP3 5546 TIP3 OH2 OT -0.834000 15.9994 0 + 40903 TIP3 5546 TIP3 H1 HT 0.417000 1.00800 0 + 40904 TIP3 5546 TIP3 H2 HT 0.417000 1.00800 0 + 40905 TIP3 5547 TIP3 OH2 OT -0.834000 15.9994 0 + 40906 TIP3 5547 TIP3 H1 HT 0.417000 1.00800 0 + 40907 TIP3 5547 TIP3 H2 HT 0.417000 1.00800 0 + 40908 TIP3 5548 TIP3 OH2 OT -0.834000 15.9994 0 + 40909 TIP3 5548 TIP3 H1 HT 0.417000 1.00800 0 + 40910 TIP3 5548 TIP3 H2 HT 0.417000 1.00800 0 + 40911 TIP3 5549 TIP3 OH2 OT -0.834000 15.9994 0 + 40912 TIP3 5549 TIP3 H1 HT 0.417000 1.00800 0 + 40913 TIP3 5549 TIP3 H2 HT 0.417000 1.00800 0 + 40914 TIP3 5550 TIP3 OH2 OT -0.834000 15.9994 0 + 40915 TIP3 5550 TIP3 H1 HT 0.417000 1.00800 0 + 40916 TIP3 5550 TIP3 H2 HT 0.417000 1.00800 0 + 40917 TIP3 5551 TIP3 OH2 OT -0.834000 15.9994 0 + 40918 TIP3 5551 TIP3 H1 HT 0.417000 1.00800 0 + 40919 TIP3 5551 TIP3 H2 HT 0.417000 1.00800 0 + 40920 TIP3 5552 TIP3 OH2 OT -0.834000 15.9994 0 + 40921 TIP3 5552 TIP3 H1 HT 0.417000 1.00800 0 + 40922 TIP3 5552 TIP3 H2 HT 0.417000 1.00800 0 + 40923 TIP3 5553 TIP3 OH2 OT -0.834000 15.9994 0 + 40924 TIP3 5553 TIP3 H1 HT 0.417000 1.00800 0 + 40925 TIP3 5553 TIP3 H2 HT 0.417000 1.00800 0 + 40926 TIP3 5554 TIP3 OH2 OT -0.834000 15.9994 0 + 40927 TIP3 5554 TIP3 H1 HT 0.417000 1.00800 0 + 40928 TIP3 5554 TIP3 H2 HT 0.417000 1.00800 0 + 40929 TIP3 5555 TIP3 OH2 OT -0.834000 15.9994 0 + 40930 TIP3 5555 TIP3 H1 HT 0.417000 1.00800 0 + 40931 TIP3 5555 TIP3 H2 HT 0.417000 1.00800 0 + 40932 TIP3 5556 TIP3 OH2 OT -0.834000 15.9994 0 + 40933 TIP3 5556 TIP3 H1 HT 0.417000 1.00800 0 + 40934 TIP3 5556 TIP3 H2 HT 0.417000 1.00800 0 + 40935 TIP3 5557 TIP3 OH2 OT -0.834000 15.9994 0 + 40936 TIP3 5557 TIP3 H1 HT 0.417000 1.00800 0 + 40937 TIP3 5557 TIP3 H2 HT 0.417000 1.00800 0 + 40938 TIP3 5558 TIP3 OH2 OT -0.834000 15.9994 0 + 40939 TIP3 5558 TIP3 H1 HT 0.417000 1.00800 0 + 40940 TIP3 5558 TIP3 H2 HT 0.417000 1.00800 0 + 40941 TIP3 5559 TIP3 OH2 OT -0.834000 15.9994 0 + 40942 TIP3 5559 TIP3 H1 HT 0.417000 1.00800 0 + 40943 TIP3 5559 TIP3 H2 HT 0.417000 1.00800 0 + 40944 TIP3 5560 TIP3 OH2 OT -0.834000 15.9994 0 + 40945 TIP3 5560 TIP3 H1 HT 0.417000 1.00800 0 + 40946 TIP3 5560 TIP3 H2 HT 0.417000 1.00800 0 + 40947 TIP3 5561 TIP3 OH2 OT -0.834000 15.9994 0 + 40948 TIP3 5561 TIP3 H1 HT 0.417000 1.00800 0 + 40949 TIP3 5561 TIP3 H2 HT 0.417000 1.00800 0 + 40950 TIP3 5562 TIP3 OH2 OT -0.834000 15.9994 0 + 40951 TIP3 5562 TIP3 H1 HT 0.417000 1.00800 0 + 40952 TIP3 5562 TIP3 H2 HT 0.417000 1.00800 0 + 40953 TIP3 5563 TIP3 OH2 OT -0.834000 15.9994 0 + 40954 TIP3 5563 TIP3 H1 HT 0.417000 1.00800 0 + 40955 TIP3 5563 TIP3 H2 HT 0.417000 1.00800 0 + 40956 TIP3 5564 TIP3 OH2 OT -0.834000 15.9994 0 + 40957 TIP3 5564 TIP3 H1 HT 0.417000 1.00800 0 + 40958 TIP3 5564 TIP3 H2 HT 0.417000 1.00800 0 + 40959 TIP3 5565 TIP3 OH2 OT -0.834000 15.9994 0 + 40960 TIP3 5565 TIP3 H1 HT 0.417000 1.00800 0 + 40961 TIP3 5565 TIP3 H2 HT 0.417000 1.00800 0 + 40962 TIP3 5566 TIP3 OH2 OT -0.834000 15.9994 0 + 40963 TIP3 5566 TIP3 H1 HT 0.417000 1.00800 0 + 40964 TIP3 5566 TIP3 H2 HT 0.417000 1.00800 0 + 40965 TIP3 5567 TIP3 OH2 OT -0.834000 15.9994 0 + 40966 TIP3 5567 TIP3 H1 HT 0.417000 1.00800 0 + 40967 TIP3 5567 TIP3 H2 HT 0.417000 1.00800 0 + 40968 TIP3 5568 TIP3 OH2 OT -0.834000 15.9994 0 + 40969 TIP3 5568 TIP3 H1 HT 0.417000 1.00800 0 + 40970 TIP3 5568 TIP3 H2 HT 0.417000 1.00800 0 + 40971 TIP3 5569 TIP3 OH2 OT -0.834000 15.9994 0 + 40972 TIP3 5569 TIP3 H1 HT 0.417000 1.00800 0 + 40973 TIP3 5569 TIP3 H2 HT 0.417000 1.00800 0 + 40974 TIP3 5570 TIP3 OH2 OT -0.834000 15.9994 0 + 40975 TIP3 5570 TIP3 H1 HT 0.417000 1.00800 0 + 40976 TIP3 5570 TIP3 H2 HT 0.417000 1.00800 0 + 40977 TIP3 5571 TIP3 OH2 OT -0.834000 15.9994 0 + 40978 TIP3 5571 TIP3 H1 HT 0.417000 1.00800 0 + 40979 TIP3 5571 TIP3 H2 HT 0.417000 1.00800 0 + 40980 TIP3 5572 TIP3 OH2 OT -0.834000 15.9994 0 + 40981 TIP3 5572 TIP3 H1 HT 0.417000 1.00800 0 + 40982 TIP3 5572 TIP3 H2 HT 0.417000 1.00800 0 + 40983 TIP3 5573 TIP3 OH2 OT -0.834000 15.9994 0 + 40984 TIP3 5573 TIP3 H1 HT 0.417000 1.00800 0 + 40985 TIP3 5573 TIP3 H2 HT 0.417000 1.00800 0 + 40986 TIP3 5574 TIP3 OH2 OT -0.834000 15.9994 0 + 40987 TIP3 5574 TIP3 H1 HT 0.417000 1.00800 0 + 40988 TIP3 5574 TIP3 H2 HT 0.417000 1.00800 0 + 40989 TIP3 5575 TIP3 OH2 OT -0.834000 15.9994 0 + 40990 TIP3 5575 TIP3 H1 HT 0.417000 1.00800 0 + 40991 TIP3 5575 TIP3 H2 HT 0.417000 1.00800 0 + 40992 TIP3 5576 TIP3 OH2 OT -0.834000 15.9994 0 + 40993 TIP3 5576 TIP3 H1 HT 0.417000 1.00800 0 + 40994 TIP3 5576 TIP3 H2 HT 0.417000 1.00800 0 + 40995 TIP3 5577 TIP3 OH2 OT -0.834000 15.9994 0 + 40996 TIP3 5577 TIP3 H1 HT 0.417000 1.00800 0 + 40997 TIP3 5577 TIP3 H2 HT 0.417000 1.00800 0 + 40998 TIP3 5578 TIP3 OH2 OT -0.834000 15.9994 0 + 40999 TIP3 5578 TIP3 H1 HT 0.417000 1.00800 0 + 41000 TIP3 5578 TIP3 H2 HT 0.417000 1.00800 0 + 41001 TIP3 5579 TIP3 OH2 OT -0.834000 15.9994 0 + 41002 TIP3 5579 TIP3 H1 HT 0.417000 1.00800 0 + 41003 TIP3 5579 TIP3 H2 HT 0.417000 1.00800 0 + 41004 TIP3 5580 TIP3 OH2 OT -0.834000 15.9994 0 + 41005 TIP3 5580 TIP3 H1 HT 0.417000 1.00800 0 + 41006 TIP3 5580 TIP3 H2 HT 0.417000 1.00800 0 + 41007 TIP3 5581 TIP3 OH2 OT -0.834000 15.9994 0 + 41008 TIP3 5581 TIP3 H1 HT 0.417000 1.00800 0 + 41009 TIP3 5581 TIP3 H2 HT 0.417000 1.00800 0 + 41010 TIP3 5582 TIP3 OH2 OT -0.834000 15.9994 0 + 41011 TIP3 5582 TIP3 H1 HT 0.417000 1.00800 0 + 41012 TIP3 5582 TIP3 H2 HT 0.417000 1.00800 0 + 41013 TIP3 5583 TIP3 OH2 OT -0.834000 15.9994 0 + 41014 TIP3 5583 TIP3 H1 HT 0.417000 1.00800 0 + 41015 TIP3 5583 TIP3 H2 HT 0.417000 1.00800 0 + 41016 TIP3 5584 TIP3 OH2 OT -0.834000 15.9994 0 + 41017 TIP3 5584 TIP3 H1 HT 0.417000 1.00800 0 + 41018 TIP3 5584 TIP3 H2 HT 0.417000 1.00800 0 + 41019 TIP3 5585 TIP3 OH2 OT -0.834000 15.9994 0 + 41020 TIP3 5585 TIP3 H1 HT 0.417000 1.00800 0 + 41021 TIP3 5585 TIP3 H2 HT 0.417000 1.00800 0 + 41022 TIP3 5586 TIP3 OH2 OT -0.834000 15.9994 0 + 41023 TIP3 5586 TIP3 H1 HT 0.417000 1.00800 0 + 41024 TIP3 5586 TIP3 H2 HT 0.417000 1.00800 0 + 41025 TIP3 5587 TIP3 OH2 OT -0.834000 15.9994 0 + 41026 TIP3 5587 TIP3 H1 HT 0.417000 1.00800 0 + 41027 TIP3 5587 TIP3 H2 HT 0.417000 1.00800 0 + 41028 TIP3 5588 TIP3 OH2 OT -0.834000 15.9994 0 + 41029 TIP3 5588 TIP3 H1 HT 0.417000 1.00800 0 + 41030 TIP3 5588 TIP3 H2 HT 0.417000 1.00800 0 + 41031 TIP3 5589 TIP3 OH2 OT -0.834000 15.9994 0 + 41032 TIP3 5589 TIP3 H1 HT 0.417000 1.00800 0 + 41033 TIP3 5589 TIP3 H2 HT 0.417000 1.00800 0 + 41034 TIP3 5590 TIP3 OH2 OT -0.834000 15.9994 0 + 41035 TIP3 5590 TIP3 H1 HT 0.417000 1.00800 0 + 41036 TIP3 5590 TIP3 H2 HT 0.417000 1.00800 0 + 41037 TIP3 5591 TIP3 OH2 OT -0.834000 15.9994 0 + 41038 TIP3 5591 TIP3 H1 HT 0.417000 1.00800 0 + 41039 TIP3 5591 TIP3 H2 HT 0.417000 1.00800 0 + 41040 TIP3 5592 TIP3 OH2 OT -0.834000 15.9994 0 + 41041 TIP3 5592 TIP3 H1 HT 0.417000 1.00800 0 + 41042 TIP3 5592 TIP3 H2 HT 0.417000 1.00800 0 + 41043 TIP3 5593 TIP3 OH2 OT -0.834000 15.9994 0 + 41044 TIP3 5593 TIP3 H1 HT 0.417000 1.00800 0 + 41045 TIP3 5593 TIP3 H2 HT 0.417000 1.00800 0 + 41046 TIP3 5594 TIP3 OH2 OT -0.834000 15.9994 0 + 41047 TIP3 5594 TIP3 H1 HT 0.417000 1.00800 0 + 41048 TIP3 5594 TIP3 H2 HT 0.417000 1.00800 0 + 41049 TIP3 5595 TIP3 OH2 OT -0.834000 15.9994 0 + 41050 TIP3 5595 TIP3 H1 HT 0.417000 1.00800 0 + 41051 TIP3 5595 TIP3 H2 HT 0.417000 1.00800 0 + 41052 TIP3 5596 TIP3 OH2 OT -0.834000 15.9994 0 + 41053 TIP3 5596 TIP3 H1 HT 0.417000 1.00800 0 + 41054 TIP3 5596 TIP3 H2 HT 0.417000 1.00800 0 + 41055 TIP3 5597 TIP3 OH2 OT -0.834000 15.9994 0 + 41056 TIP3 5597 TIP3 H1 HT 0.417000 1.00800 0 + 41057 TIP3 5597 TIP3 H2 HT 0.417000 1.00800 0 + 41058 TIP3 5598 TIP3 OH2 OT -0.834000 15.9994 0 + 41059 TIP3 5598 TIP3 H1 HT 0.417000 1.00800 0 + 41060 TIP3 5598 TIP3 H2 HT 0.417000 1.00800 0 + 41061 TIP3 5599 TIP3 OH2 OT -0.834000 15.9994 0 + 41062 TIP3 5599 TIP3 H1 HT 0.417000 1.00800 0 + 41063 TIP3 5599 TIP3 H2 HT 0.417000 1.00800 0 + 41064 TIP3 5600 TIP3 OH2 OT -0.834000 15.9994 0 + 41065 TIP3 5600 TIP3 H1 HT 0.417000 1.00800 0 + 41066 TIP3 5600 TIP3 H2 HT 0.417000 1.00800 0 + 41067 TIP3 5601 TIP3 OH2 OT -0.834000 15.9994 0 + 41068 TIP3 5601 TIP3 H1 HT 0.417000 1.00800 0 + 41069 TIP3 5601 TIP3 H2 HT 0.417000 1.00800 0 + 41070 TIP3 5602 TIP3 OH2 OT -0.834000 15.9994 0 + 41071 TIP3 5602 TIP3 H1 HT 0.417000 1.00800 0 + 41072 TIP3 5602 TIP3 H2 HT 0.417000 1.00800 0 + 41073 TIP3 5603 TIP3 OH2 OT -0.834000 15.9994 0 + 41074 TIP3 5603 TIP3 H1 HT 0.417000 1.00800 0 + 41075 TIP3 5603 TIP3 H2 HT 0.417000 1.00800 0 + 41076 TIP3 5604 TIP3 OH2 OT -0.834000 15.9994 0 + 41077 TIP3 5604 TIP3 H1 HT 0.417000 1.00800 0 + 41078 TIP3 5604 TIP3 H2 HT 0.417000 1.00800 0 + 41079 TIP3 5605 TIP3 OH2 OT -0.834000 15.9994 0 + 41080 TIP3 5605 TIP3 H1 HT 0.417000 1.00800 0 + 41081 TIP3 5605 TIP3 H2 HT 0.417000 1.00800 0 + 41082 TIP3 5606 TIP3 OH2 OT -0.834000 15.9994 0 + 41083 TIP3 5606 TIP3 H1 HT 0.417000 1.00800 0 + 41084 TIP3 5606 TIP3 H2 HT 0.417000 1.00800 0 + 41085 TIP3 5607 TIP3 OH2 OT -0.834000 15.9994 0 + 41086 TIP3 5607 TIP3 H1 HT 0.417000 1.00800 0 + 41087 TIP3 5607 TIP3 H2 HT 0.417000 1.00800 0 + 41088 TIP3 5608 TIP3 OH2 OT -0.834000 15.9994 0 + 41089 TIP3 5608 TIP3 H1 HT 0.417000 1.00800 0 + 41090 TIP3 5608 TIP3 H2 HT 0.417000 1.00800 0 + 41091 TIP3 5609 TIP3 OH2 OT -0.834000 15.9994 0 + 41092 TIP3 5609 TIP3 H1 HT 0.417000 1.00800 0 + 41093 TIP3 5609 TIP3 H2 HT 0.417000 1.00800 0 + 41094 TIP3 5610 TIP3 OH2 OT -0.834000 15.9994 0 + 41095 TIP3 5610 TIP3 H1 HT 0.417000 1.00800 0 + 41096 TIP3 5610 TIP3 H2 HT 0.417000 1.00800 0 + 41097 TIP3 5611 TIP3 OH2 OT -0.834000 15.9994 0 + 41098 TIP3 5611 TIP3 H1 HT 0.417000 1.00800 0 + 41099 TIP3 5611 TIP3 H2 HT 0.417000 1.00800 0 + 41100 TIP3 5612 TIP3 OH2 OT -0.834000 15.9994 0 + 41101 TIP3 5612 TIP3 H1 HT 0.417000 1.00800 0 + 41102 TIP3 5612 TIP3 H2 HT 0.417000 1.00800 0 + 41103 TIP3 5613 TIP3 OH2 OT -0.834000 15.9994 0 + 41104 TIP3 5613 TIP3 H1 HT 0.417000 1.00800 0 + 41105 TIP3 5613 TIP3 H2 HT 0.417000 1.00800 0 + 41106 TIP3 5614 TIP3 OH2 OT -0.834000 15.9994 0 + 41107 TIP3 5614 TIP3 H1 HT 0.417000 1.00800 0 + 41108 TIP3 5614 TIP3 H2 HT 0.417000 1.00800 0 + 41109 TIP3 5615 TIP3 OH2 OT -0.834000 15.9994 0 + 41110 TIP3 5615 TIP3 H1 HT 0.417000 1.00800 0 + 41111 TIP3 5615 TIP3 H2 HT 0.417000 1.00800 0 + 41112 TIP3 5616 TIP3 OH2 OT -0.834000 15.9994 0 + 41113 TIP3 5616 TIP3 H1 HT 0.417000 1.00800 0 + 41114 TIP3 5616 TIP3 H2 HT 0.417000 1.00800 0 + 41115 TIP3 5617 TIP3 OH2 OT -0.834000 15.9994 0 + 41116 TIP3 5617 TIP3 H1 HT 0.417000 1.00800 0 + 41117 TIP3 5617 TIP3 H2 HT 0.417000 1.00800 0 + 41118 TIP3 5618 TIP3 OH2 OT -0.834000 15.9994 0 + 41119 TIP3 5618 TIP3 H1 HT 0.417000 1.00800 0 + 41120 TIP3 5618 TIP3 H2 HT 0.417000 1.00800 0 + 41121 TIP3 5619 TIP3 OH2 OT -0.834000 15.9994 0 + 41122 TIP3 5619 TIP3 H1 HT 0.417000 1.00800 0 + 41123 TIP3 5619 TIP3 H2 HT 0.417000 1.00800 0 + 41124 TIP3 5620 TIP3 OH2 OT -0.834000 15.9994 0 + 41125 TIP3 5620 TIP3 H1 HT 0.417000 1.00800 0 + 41126 TIP3 5620 TIP3 H2 HT 0.417000 1.00800 0 + 41127 TIP3 5621 TIP3 OH2 OT -0.834000 15.9994 0 + 41128 TIP3 5621 TIP3 H1 HT 0.417000 1.00800 0 + 41129 TIP3 5621 TIP3 H2 HT 0.417000 1.00800 0 + 41130 TIP3 5622 TIP3 OH2 OT -0.834000 15.9994 0 + 41131 TIP3 5622 TIP3 H1 HT 0.417000 1.00800 0 + 41132 TIP3 5622 TIP3 H2 HT 0.417000 1.00800 0 + 41133 TIP3 5623 TIP3 OH2 OT -0.834000 15.9994 0 + 41134 TIP3 5623 TIP3 H1 HT 0.417000 1.00800 0 + 41135 TIP3 5623 TIP3 H2 HT 0.417000 1.00800 0 + 41136 TIP3 5624 TIP3 OH2 OT -0.834000 15.9994 0 + 41137 TIP3 5624 TIP3 H1 HT 0.417000 1.00800 0 + 41138 TIP3 5624 TIP3 H2 HT 0.417000 1.00800 0 + 41139 TIP3 5625 TIP3 OH2 OT -0.834000 15.9994 0 + 41140 TIP3 5625 TIP3 H1 HT 0.417000 1.00800 0 + 41141 TIP3 5625 TIP3 H2 HT 0.417000 1.00800 0 + 41142 TIP3 5626 TIP3 OH2 OT -0.834000 15.9994 0 + 41143 TIP3 5626 TIP3 H1 HT 0.417000 1.00800 0 + 41144 TIP3 5626 TIP3 H2 HT 0.417000 1.00800 0 + 41145 TIP3 5627 TIP3 OH2 OT -0.834000 15.9994 0 + 41146 TIP3 5627 TIP3 H1 HT 0.417000 1.00800 0 + 41147 TIP3 5627 TIP3 H2 HT 0.417000 1.00800 0 + 41148 TIP3 5628 TIP3 OH2 OT -0.834000 15.9994 0 + 41149 TIP3 5628 TIP3 H1 HT 0.417000 1.00800 0 + 41150 TIP3 5628 TIP3 H2 HT 0.417000 1.00800 0 + 41151 TIP3 5629 TIP3 OH2 OT -0.834000 15.9994 0 + 41152 TIP3 5629 TIP3 H1 HT 0.417000 1.00800 0 + 41153 TIP3 5629 TIP3 H2 HT 0.417000 1.00800 0 + 41154 TIP3 5630 TIP3 OH2 OT -0.834000 15.9994 0 + 41155 TIP3 5630 TIP3 H1 HT 0.417000 1.00800 0 + 41156 TIP3 5630 TIP3 H2 HT 0.417000 1.00800 0 + 41157 TIP3 5631 TIP3 OH2 OT -0.834000 15.9994 0 + 41158 TIP3 5631 TIP3 H1 HT 0.417000 1.00800 0 + 41159 TIP3 5631 TIP3 H2 HT 0.417000 1.00800 0 + 41160 TIP3 5632 TIP3 OH2 OT -0.834000 15.9994 0 + 41161 TIP3 5632 TIP3 H1 HT 0.417000 1.00800 0 + 41162 TIP3 5632 TIP3 H2 HT 0.417000 1.00800 0 + 41163 TIP3 5633 TIP3 OH2 OT -0.834000 15.9994 0 + 41164 TIP3 5633 TIP3 H1 HT 0.417000 1.00800 0 + 41165 TIP3 5633 TIP3 H2 HT 0.417000 1.00800 0 + 41166 TIP3 5634 TIP3 OH2 OT -0.834000 15.9994 0 + 41167 TIP3 5634 TIP3 H1 HT 0.417000 1.00800 0 + 41168 TIP3 5634 TIP3 H2 HT 0.417000 1.00800 0 + 41169 TIP3 5635 TIP3 OH2 OT -0.834000 15.9994 0 + 41170 TIP3 5635 TIP3 H1 HT 0.417000 1.00800 0 + 41171 TIP3 5635 TIP3 H2 HT 0.417000 1.00800 0 + 41172 TIP3 5636 TIP3 OH2 OT -0.834000 15.9994 0 + 41173 TIP3 5636 TIP3 H1 HT 0.417000 1.00800 0 + 41174 TIP3 5636 TIP3 H2 HT 0.417000 1.00800 0 + 41175 TIP3 5637 TIP3 OH2 OT -0.834000 15.9994 0 + 41176 TIP3 5637 TIP3 H1 HT 0.417000 1.00800 0 + 41177 TIP3 5637 TIP3 H2 HT 0.417000 1.00800 0 + 41178 TIP3 5638 TIP3 OH2 OT -0.834000 15.9994 0 + 41179 TIP3 5638 TIP3 H1 HT 0.417000 1.00800 0 + 41180 TIP3 5638 TIP3 H2 HT 0.417000 1.00800 0 + 41181 TIP3 5639 TIP3 OH2 OT -0.834000 15.9994 0 + 41182 TIP3 5639 TIP3 H1 HT 0.417000 1.00800 0 + 41183 TIP3 5639 TIP3 H2 HT 0.417000 1.00800 0 + 41184 TIP3 5640 TIP3 OH2 OT -0.834000 15.9994 0 + 41185 TIP3 5640 TIP3 H1 HT 0.417000 1.00800 0 + 41186 TIP3 5640 TIP3 H2 HT 0.417000 1.00800 0 + 41187 TIP3 5641 TIP3 OH2 OT -0.834000 15.9994 0 + 41188 TIP3 5641 TIP3 H1 HT 0.417000 1.00800 0 + 41189 TIP3 5641 TIP3 H2 HT 0.417000 1.00800 0 + 41190 TIP3 5642 TIP3 OH2 OT -0.834000 15.9994 0 + 41191 TIP3 5642 TIP3 H1 HT 0.417000 1.00800 0 + 41192 TIP3 5642 TIP3 H2 HT 0.417000 1.00800 0 + 41193 TIP3 5643 TIP3 OH2 OT -0.834000 15.9994 0 + 41194 TIP3 5643 TIP3 H1 HT 0.417000 1.00800 0 + 41195 TIP3 5643 TIP3 H2 HT 0.417000 1.00800 0 + 41196 TIP3 5644 TIP3 OH2 OT -0.834000 15.9994 0 + 41197 TIP3 5644 TIP3 H1 HT 0.417000 1.00800 0 + 41198 TIP3 5644 TIP3 H2 HT 0.417000 1.00800 0 + 41199 TIP3 5645 TIP3 OH2 OT -0.834000 15.9994 0 + 41200 TIP3 5645 TIP3 H1 HT 0.417000 1.00800 0 + 41201 TIP3 5645 TIP3 H2 HT 0.417000 1.00800 0 + 41202 TIP3 5646 TIP3 OH2 OT -0.834000 15.9994 0 + 41203 TIP3 5646 TIP3 H1 HT 0.417000 1.00800 0 + 41204 TIP3 5646 TIP3 H2 HT 0.417000 1.00800 0 + 41205 TIP3 5647 TIP3 OH2 OT -0.834000 15.9994 0 + 41206 TIP3 5647 TIP3 H1 HT 0.417000 1.00800 0 + 41207 TIP3 5647 TIP3 H2 HT 0.417000 1.00800 0 + 41208 TIP3 5648 TIP3 OH2 OT -0.834000 15.9994 0 + 41209 TIP3 5648 TIP3 H1 HT 0.417000 1.00800 0 + 41210 TIP3 5648 TIP3 H2 HT 0.417000 1.00800 0 + 41211 TIP3 5649 TIP3 OH2 OT -0.834000 15.9994 0 + 41212 TIP3 5649 TIP3 H1 HT 0.417000 1.00800 0 + 41213 TIP3 5649 TIP3 H2 HT 0.417000 1.00800 0 + 41214 TIP3 5650 TIP3 OH2 OT -0.834000 15.9994 0 + 41215 TIP3 5650 TIP3 H1 HT 0.417000 1.00800 0 + 41216 TIP3 5650 TIP3 H2 HT 0.417000 1.00800 0 + 41217 TIP3 5651 TIP3 OH2 OT -0.834000 15.9994 0 + 41218 TIP3 5651 TIP3 H1 HT 0.417000 1.00800 0 + 41219 TIP3 5651 TIP3 H2 HT 0.417000 1.00800 0 + 41220 TIP3 5652 TIP3 OH2 OT -0.834000 15.9994 0 + 41221 TIP3 5652 TIP3 H1 HT 0.417000 1.00800 0 + 41222 TIP3 5652 TIP3 H2 HT 0.417000 1.00800 0 + 41223 TIP3 5653 TIP3 OH2 OT -0.834000 15.9994 0 + 41224 TIP3 5653 TIP3 H1 HT 0.417000 1.00800 0 + 41225 TIP3 5653 TIP3 H2 HT 0.417000 1.00800 0 + 41226 TIP3 5654 TIP3 OH2 OT -0.834000 15.9994 0 + 41227 TIP3 5654 TIP3 H1 HT 0.417000 1.00800 0 + 41228 TIP3 5654 TIP3 H2 HT 0.417000 1.00800 0 + 41229 TIP3 5655 TIP3 OH2 OT -0.834000 15.9994 0 + 41230 TIP3 5655 TIP3 H1 HT 0.417000 1.00800 0 + 41231 TIP3 5655 TIP3 H2 HT 0.417000 1.00800 0 + 41232 TIP3 5656 TIP3 OH2 OT -0.834000 15.9994 0 + 41233 TIP3 5656 TIP3 H1 HT 0.417000 1.00800 0 + 41234 TIP3 5656 TIP3 H2 HT 0.417000 1.00800 0 + 41235 TIP3 5657 TIP3 OH2 OT -0.834000 15.9994 0 + 41236 TIP3 5657 TIP3 H1 HT 0.417000 1.00800 0 + 41237 TIP3 5657 TIP3 H2 HT 0.417000 1.00800 0 + 41238 TIP3 5658 TIP3 OH2 OT -0.834000 15.9994 0 + 41239 TIP3 5658 TIP3 H1 HT 0.417000 1.00800 0 + 41240 TIP3 5658 TIP3 H2 HT 0.417000 1.00800 0 + 41241 TIP3 5659 TIP3 OH2 OT -0.834000 15.9994 0 + 41242 TIP3 5659 TIP3 H1 HT 0.417000 1.00800 0 + 41243 TIP3 5659 TIP3 H2 HT 0.417000 1.00800 0 + 41244 TIP3 5660 TIP3 OH2 OT -0.834000 15.9994 0 + 41245 TIP3 5660 TIP3 H1 HT 0.417000 1.00800 0 + 41246 TIP3 5660 TIP3 H2 HT 0.417000 1.00800 0 + 41247 TIP3 5661 TIP3 OH2 OT -0.834000 15.9994 0 + 41248 TIP3 5661 TIP3 H1 HT 0.417000 1.00800 0 + 41249 TIP3 5661 TIP3 H2 HT 0.417000 1.00800 0 + 41250 TIP3 5662 TIP3 OH2 OT -0.834000 15.9994 0 + 41251 TIP3 5662 TIP3 H1 HT 0.417000 1.00800 0 + 41252 TIP3 5662 TIP3 H2 HT 0.417000 1.00800 0 + 41253 TIP3 5663 TIP3 OH2 OT -0.834000 15.9994 0 + 41254 TIP3 5663 TIP3 H1 HT 0.417000 1.00800 0 + 41255 TIP3 5663 TIP3 H2 HT 0.417000 1.00800 0 + 41256 TIP3 5664 TIP3 OH2 OT -0.834000 15.9994 0 + 41257 TIP3 5664 TIP3 H1 HT 0.417000 1.00800 0 + 41258 TIP3 5664 TIP3 H2 HT 0.417000 1.00800 0 + 41259 TIP3 5665 TIP3 OH2 OT -0.834000 15.9994 0 + 41260 TIP3 5665 TIP3 H1 HT 0.417000 1.00800 0 + 41261 TIP3 5665 TIP3 H2 HT 0.417000 1.00800 0 + 41262 TIP3 5666 TIP3 OH2 OT -0.834000 15.9994 0 + 41263 TIP3 5666 TIP3 H1 HT 0.417000 1.00800 0 + 41264 TIP3 5666 TIP3 H2 HT 0.417000 1.00800 0 + 41265 TIP3 5667 TIP3 OH2 OT -0.834000 15.9994 0 + 41266 TIP3 5667 TIP3 H1 HT 0.417000 1.00800 0 + 41267 TIP3 5667 TIP3 H2 HT 0.417000 1.00800 0 + 41268 TIP3 5668 TIP3 OH2 OT -0.834000 15.9994 0 + 41269 TIP3 5668 TIP3 H1 HT 0.417000 1.00800 0 + 41270 TIP3 5668 TIP3 H2 HT 0.417000 1.00800 0 + 41271 TIP3 5669 TIP3 OH2 OT -0.834000 15.9994 0 + 41272 TIP3 5669 TIP3 H1 HT 0.417000 1.00800 0 + 41273 TIP3 5669 TIP3 H2 HT 0.417000 1.00800 0 + 41274 TIP3 5670 TIP3 OH2 OT -0.834000 15.9994 0 + 41275 TIP3 5670 TIP3 H1 HT 0.417000 1.00800 0 + 41276 TIP3 5670 TIP3 H2 HT 0.417000 1.00800 0 + 41277 TIP3 5671 TIP3 OH2 OT -0.834000 15.9994 0 + 41278 TIP3 5671 TIP3 H1 HT 0.417000 1.00800 0 + 41279 TIP3 5671 TIP3 H2 HT 0.417000 1.00800 0 + 41280 TIP3 5672 TIP3 OH2 OT -0.834000 15.9994 0 + 41281 TIP3 5672 TIP3 H1 HT 0.417000 1.00800 0 + 41282 TIP3 5672 TIP3 H2 HT 0.417000 1.00800 0 + 41283 TIP3 5673 TIP3 OH2 OT -0.834000 15.9994 0 + 41284 TIP3 5673 TIP3 H1 HT 0.417000 1.00800 0 + 41285 TIP3 5673 TIP3 H2 HT 0.417000 1.00800 0 + 41286 TIP3 5674 TIP3 OH2 OT -0.834000 15.9994 0 + 41287 TIP3 5674 TIP3 H1 HT 0.417000 1.00800 0 + 41288 TIP3 5674 TIP3 H2 HT 0.417000 1.00800 0 + 41289 TIP3 5675 TIP3 OH2 OT -0.834000 15.9994 0 + 41290 TIP3 5675 TIP3 H1 HT 0.417000 1.00800 0 + 41291 TIP3 5675 TIP3 H2 HT 0.417000 1.00800 0 + 41292 TIP3 5676 TIP3 OH2 OT -0.834000 15.9994 0 + 41293 TIP3 5676 TIP3 H1 HT 0.417000 1.00800 0 + 41294 TIP3 5676 TIP3 H2 HT 0.417000 1.00800 0 + 41295 TIP3 5677 TIP3 OH2 OT -0.834000 15.9994 0 + 41296 TIP3 5677 TIP3 H1 HT 0.417000 1.00800 0 + 41297 TIP3 5677 TIP3 H2 HT 0.417000 1.00800 0 + 41298 TIP3 5678 TIP3 OH2 OT -0.834000 15.9994 0 + 41299 TIP3 5678 TIP3 H1 HT 0.417000 1.00800 0 + 41300 TIP3 5678 TIP3 H2 HT 0.417000 1.00800 0 + 41301 TIP3 5679 TIP3 OH2 OT -0.834000 15.9994 0 + 41302 TIP3 5679 TIP3 H1 HT 0.417000 1.00800 0 + 41303 TIP3 5679 TIP3 H2 HT 0.417000 1.00800 0 + 41304 TIP3 5680 TIP3 OH2 OT -0.834000 15.9994 0 + 41305 TIP3 5680 TIP3 H1 HT 0.417000 1.00800 0 + 41306 TIP3 5680 TIP3 H2 HT 0.417000 1.00800 0 + 41307 TIP3 5681 TIP3 OH2 OT -0.834000 15.9994 0 + 41308 TIP3 5681 TIP3 H1 HT 0.417000 1.00800 0 + 41309 TIP3 5681 TIP3 H2 HT 0.417000 1.00800 0 + 41310 TIP3 5682 TIP3 OH2 OT -0.834000 15.9994 0 + 41311 TIP3 5682 TIP3 H1 HT 0.417000 1.00800 0 + 41312 TIP3 5682 TIP3 H2 HT 0.417000 1.00800 0 + 41313 TIP3 5683 TIP3 OH2 OT -0.834000 15.9994 0 + 41314 TIP3 5683 TIP3 H1 HT 0.417000 1.00800 0 + 41315 TIP3 5683 TIP3 H2 HT 0.417000 1.00800 0 + 41316 TIP3 5684 TIP3 OH2 OT -0.834000 15.9994 0 + 41317 TIP3 5684 TIP3 H1 HT 0.417000 1.00800 0 + 41318 TIP3 5684 TIP3 H2 HT 0.417000 1.00800 0 + 41319 TIP3 5685 TIP3 OH2 OT -0.834000 15.9994 0 + 41320 TIP3 5685 TIP3 H1 HT 0.417000 1.00800 0 + 41321 TIP3 5685 TIP3 H2 HT 0.417000 1.00800 0 + 41322 TIP3 5686 TIP3 OH2 OT -0.834000 15.9994 0 + 41323 TIP3 5686 TIP3 H1 HT 0.417000 1.00800 0 + 41324 TIP3 5686 TIP3 H2 HT 0.417000 1.00800 0 + 41325 TIP3 5687 TIP3 OH2 OT -0.834000 15.9994 0 + 41326 TIP3 5687 TIP3 H1 HT 0.417000 1.00800 0 + 41327 TIP3 5687 TIP3 H2 HT 0.417000 1.00800 0 + 41328 TIP3 5688 TIP3 OH2 OT -0.834000 15.9994 0 + 41329 TIP3 5688 TIP3 H1 HT 0.417000 1.00800 0 + 41330 TIP3 5688 TIP3 H2 HT 0.417000 1.00800 0 + 41331 TIP3 5689 TIP3 OH2 OT -0.834000 15.9994 0 + 41332 TIP3 5689 TIP3 H1 HT 0.417000 1.00800 0 + 41333 TIP3 5689 TIP3 H2 HT 0.417000 1.00800 0 + 41334 TIP3 5690 TIP3 OH2 OT -0.834000 15.9994 0 + 41335 TIP3 5690 TIP3 H1 HT 0.417000 1.00800 0 + 41336 TIP3 5690 TIP3 H2 HT 0.417000 1.00800 0 + 41337 TIP3 5691 TIP3 OH2 OT -0.834000 15.9994 0 + 41338 TIP3 5691 TIP3 H1 HT 0.417000 1.00800 0 + 41339 TIP3 5691 TIP3 H2 HT 0.417000 1.00800 0 + 41340 TIP3 5692 TIP3 OH2 OT -0.834000 15.9994 0 + 41341 TIP3 5692 TIP3 H1 HT 0.417000 1.00800 0 + 41342 TIP3 5692 TIP3 H2 HT 0.417000 1.00800 0 + 41343 TIP3 5693 TIP3 OH2 OT -0.834000 15.9994 0 + 41344 TIP3 5693 TIP3 H1 HT 0.417000 1.00800 0 + 41345 TIP3 5693 TIP3 H2 HT 0.417000 1.00800 0 + 41346 TIP3 5694 TIP3 OH2 OT -0.834000 15.9994 0 + 41347 TIP3 5694 TIP3 H1 HT 0.417000 1.00800 0 + 41348 TIP3 5694 TIP3 H2 HT 0.417000 1.00800 0 + 41349 TIP3 5695 TIP3 OH2 OT -0.834000 15.9994 0 + 41350 TIP3 5695 TIP3 H1 HT 0.417000 1.00800 0 + 41351 TIP3 5695 TIP3 H2 HT 0.417000 1.00800 0 + 41352 TIP3 5696 TIP3 OH2 OT -0.834000 15.9994 0 + 41353 TIP3 5696 TIP3 H1 HT 0.417000 1.00800 0 + 41354 TIP3 5696 TIP3 H2 HT 0.417000 1.00800 0 + 41355 TIP3 5697 TIP3 OH2 OT -0.834000 15.9994 0 + 41356 TIP3 5697 TIP3 H1 HT 0.417000 1.00800 0 + 41357 TIP3 5697 TIP3 H2 HT 0.417000 1.00800 0 + 41358 TIP3 5698 TIP3 OH2 OT -0.834000 15.9994 0 + 41359 TIP3 5698 TIP3 H1 HT 0.417000 1.00800 0 + 41360 TIP3 5698 TIP3 H2 HT 0.417000 1.00800 0 + 41361 TIP3 5699 TIP3 OH2 OT -0.834000 15.9994 0 + 41362 TIP3 5699 TIP3 H1 HT 0.417000 1.00800 0 + 41363 TIP3 5699 TIP3 H2 HT 0.417000 1.00800 0 + 41364 TIP3 5700 TIP3 OH2 OT -0.834000 15.9994 0 + 41365 TIP3 5700 TIP3 H1 HT 0.417000 1.00800 0 + 41366 TIP3 5700 TIP3 H2 HT 0.417000 1.00800 0 + 41367 TIP3 5701 TIP3 OH2 OT -0.834000 15.9994 0 + 41368 TIP3 5701 TIP3 H1 HT 0.417000 1.00800 0 + 41369 TIP3 5701 TIP3 H2 HT 0.417000 1.00800 0 + 41370 TIP3 5702 TIP3 OH2 OT -0.834000 15.9994 0 + 41371 TIP3 5702 TIP3 H1 HT 0.417000 1.00800 0 + 41372 TIP3 5702 TIP3 H2 HT 0.417000 1.00800 0 + 41373 TIP3 5703 TIP3 OH2 OT -0.834000 15.9994 0 + 41374 TIP3 5703 TIP3 H1 HT 0.417000 1.00800 0 + 41375 TIP3 5703 TIP3 H2 HT 0.417000 1.00800 0 + 41376 TIP3 5704 TIP3 OH2 OT -0.834000 15.9994 0 + 41377 TIP3 5704 TIP3 H1 HT 0.417000 1.00800 0 + 41378 TIP3 5704 TIP3 H2 HT 0.417000 1.00800 0 + 41379 TIP3 5705 TIP3 OH2 OT -0.834000 15.9994 0 + 41380 TIP3 5705 TIP3 H1 HT 0.417000 1.00800 0 + 41381 TIP3 5705 TIP3 H2 HT 0.417000 1.00800 0 + 41382 TIP3 5706 TIP3 OH2 OT -0.834000 15.9994 0 + 41383 TIP3 5706 TIP3 H1 HT 0.417000 1.00800 0 + 41384 TIP3 5706 TIP3 H2 HT 0.417000 1.00800 0 + 41385 TIP3 5707 TIP3 OH2 OT -0.834000 15.9994 0 + 41386 TIP3 5707 TIP3 H1 HT 0.417000 1.00800 0 + 41387 TIP3 5707 TIP3 H2 HT 0.417000 1.00800 0 + 41388 TIP3 5708 TIP3 OH2 OT -0.834000 15.9994 0 + 41389 TIP3 5708 TIP3 H1 HT 0.417000 1.00800 0 + 41390 TIP3 5708 TIP3 H2 HT 0.417000 1.00800 0 + 41391 TIP3 5709 TIP3 OH2 OT -0.834000 15.9994 0 + 41392 TIP3 5709 TIP3 H1 HT 0.417000 1.00800 0 + 41393 TIP3 5709 TIP3 H2 HT 0.417000 1.00800 0 + 41394 TIP3 5710 TIP3 OH2 OT -0.834000 15.9994 0 + 41395 TIP3 5710 TIP3 H1 HT 0.417000 1.00800 0 + 41396 TIP3 5710 TIP3 H2 HT 0.417000 1.00800 0 + 41397 TIP3 5711 TIP3 OH2 OT -0.834000 15.9994 0 + 41398 TIP3 5711 TIP3 H1 HT 0.417000 1.00800 0 + 41399 TIP3 5711 TIP3 H2 HT 0.417000 1.00800 0 + 41400 TIP3 5712 TIP3 OH2 OT -0.834000 15.9994 0 + 41401 TIP3 5712 TIP3 H1 HT 0.417000 1.00800 0 + 41402 TIP3 5712 TIP3 H2 HT 0.417000 1.00800 0 + 41403 TIP3 5713 TIP3 OH2 OT -0.834000 15.9994 0 + 41404 TIP3 5713 TIP3 H1 HT 0.417000 1.00800 0 + 41405 TIP3 5713 TIP3 H2 HT 0.417000 1.00800 0 + 41406 TIP3 5714 TIP3 OH2 OT -0.834000 15.9994 0 + 41407 TIP3 5714 TIP3 H1 HT 0.417000 1.00800 0 + 41408 TIP3 5714 TIP3 H2 HT 0.417000 1.00800 0 + 41409 TIP3 5715 TIP3 OH2 OT -0.834000 15.9994 0 + 41410 TIP3 5715 TIP3 H1 HT 0.417000 1.00800 0 + 41411 TIP3 5715 TIP3 H2 HT 0.417000 1.00800 0 + 41412 TIP3 5716 TIP3 OH2 OT -0.834000 15.9994 0 + 41413 TIP3 5716 TIP3 H1 HT 0.417000 1.00800 0 + 41414 TIP3 5716 TIP3 H2 HT 0.417000 1.00800 0 + 41415 TIP3 5717 TIP3 OH2 OT -0.834000 15.9994 0 + 41416 TIP3 5717 TIP3 H1 HT 0.417000 1.00800 0 + 41417 TIP3 5717 TIP3 H2 HT 0.417000 1.00800 0 + 41418 TIP3 5718 TIP3 OH2 OT -0.834000 15.9994 0 + 41419 TIP3 5718 TIP3 H1 HT 0.417000 1.00800 0 + 41420 TIP3 5718 TIP3 H2 HT 0.417000 1.00800 0 + 41421 TIP3 5719 TIP3 OH2 OT -0.834000 15.9994 0 + 41422 TIP3 5719 TIP3 H1 HT 0.417000 1.00800 0 + 41423 TIP3 5719 TIP3 H2 HT 0.417000 1.00800 0 + 41424 TIP3 5720 TIP3 OH2 OT -0.834000 15.9994 0 + 41425 TIP3 5720 TIP3 H1 HT 0.417000 1.00800 0 + 41426 TIP3 5720 TIP3 H2 HT 0.417000 1.00800 0 + 41427 TIP3 5721 TIP3 OH2 OT -0.834000 15.9994 0 + 41428 TIP3 5721 TIP3 H1 HT 0.417000 1.00800 0 + 41429 TIP3 5721 TIP3 H2 HT 0.417000 1.00800 0 + 41430 TIP3 5722 TIP3 OH2 OT -0.834000 15.9994 0 + 41431 TIP3 5722 TIP3 H1 HT 0.417000 1.00800 0 + 41432 TIP3 5722 TIP3 H2 HT 0.417000 1.00800 0 + 41433 TIP3 5723 TIP3 OH2 OT -0.834000 15.9994 0 + 41434 TIP3 5723 TIP3 H1 HT 0.417000 1.00800 0 + 41435 TIP3 5723 TIP3 H2 HT 0.417000 1.00800 0 + 41436 TIP3 5724 TIP3 OH2 OT -0.834000 15.9994 0 + 41437 TIP3 5724 TIP3 H1 HT 0.417000 1.00800 0 + 41438 TIP3 5724 TIP3 H2 HT 0.417000 1.00800 0 + 41439 TIP3 5725 TIP3 OH2 OT -0.834000 15.9994 0 + 41440 TIP3 5725 TIP3 H1 HT 0.417000 1.00800 0 + 41441 TIP3 5725 TIP3 H2 HT 0.417000 1.00800 0 + 41442 TIP3 5726 TIP3 OH2 OT -0.834000 15.9994 0 + 41443 TIP3 5726 TIP3 H1 HT 0.417000 1.00800 0 + 41444 TIP3 5726 TIP3 H2 HT 0.417000 1.00800 0 + 41445 TIP3 5727 TIP3 OH2 OT -0.834000 15.9994 0 + 41446 TIP3 5727 TIP3 H1 HT 0.417000 1.00800 0 + 41447 TIP3 5727 TIP3 H2 HT 0.417000 1.00800 0 + 41448 TIP3 5728 TIP3 OH2 OT -0.834000 15.9994 0 + 41449 TIP3 5728 TIP3 H1 HT 0.417000 1.00800 0 + 41450 TIP3 5728 TIP3 H2 HT 0.417000 1.00800 0 + 41451 TIP3 5729 TIP3 OH2 OT -0.834000 15.9994 0 + 41452 TIP3 5729 TIP3 H1 HT 0.417000 1.00800 0 + 41453 TIP3 5729 TIP3 H2 HT 0.417000 1.00800 0 + 41454 TIP3 5730 TIP3 OH2 OT -0.834000 15.9994 0 + 41455 TIP3 5730 TIP3 H1 HT 0.417000 1.00800 0 + 41456 TIP3 5730 TIP3 H2 HT 0.417000 1.00800 0 + 41457 TIP3 5731 TIP3 OH2 OT -0.834000 15.9994 0 + 41458 TIP3 5731 TIP3 H1 HT 0.417000 1.00800 0 + 41459 TIP3 5731 TIP3 H2 HT 0.417000 1.00800 0 + 41460 TIP3 5732 TIP3 OH2 OT -0.834000 15.9994 0 + 41461 TIP3 5732 TIP3 H1 HT 0.417000 1.00800 0 + 41462 TIP3 5732 TIP3 H2 HT 0.417000 1.00800 0 + 41463 TIP3 5733 TIP3 OH2 OT -0.834000 15.9994 0 + 41464 TIP3 5733 TIP3 H1 HT 0.417000 1.00800 0 + 41465 TIP3 5733 TIP3 H2 HT 0.417000 1.00800 0 + 41466 TIP3 5734 TIP3 OH2 OT -0.834000 15.9994 0 + 41467 TIP3 5734 TIP3 H1 HT 0.417000 1.00800 0 + 41468 TIP3 5734 TIP3 H2 HT 0.417000 1.00800 0 + 41469 TIP3 5735 TIP3 OH2 OT -0.834000 15.9994 0 + 41470 TIP3 5735 TIP3 H1 HT 0.417000 1.00800 0 + 41471 TIP3 5735 TIP3 H2 HT 0.417000 1.00800 0 + 41472 TIP3 5736 TIP3 OH2 OT -0.834000 15.9994 0 + 41473 TIP3 5736 TIP3 H1 HT 0.417000 1.00800 0 + 41474 TIP3 5736 TIP3 H2 HT 0.417000 1.00800 0 + 41475 TIP3 5737 TIP3 OH2 OT -0.834000 15.9994 0 + 41476 TIP3 5737 TIP3 H1 HT 0.417000 1.00800 0 + 41477 TIP3 5737 TIP3 H2 HT 0.417000 1.00800 0 + 41478 TIP3 5738 TIP3 OH2 OT -0.834000 15.9994 0 + 41479 TIP3 5738 TIP3 H1 HT 0.417000 1.00800 0 + 41480 TIP3 5738 TIP3 H2 HT 0.417000 1.00800 0 + 41481 TIP3 5739 TIP3 OH2 OT -0.834000 15.9994 0 + 41482 TIP3 5739 TIP3 H1 HT 0.417000 1.00800 0 + 41483 TIP3 5739 TIP3 H2 HT 0.417000 1.00800 0 + 41484 TIP3 5740 TIP3 OH2 OT -0.834000 15.9994 0 + 41485 TIP3 5740 TIP3 H1 HT 0.417000 1.00800 0 + 41486 TIP3 5740 TIP3 H2 HT 0.417000 1.00800 0 + 41487 TIP3 5741 TIP3 OH2 OT -0.834000 15.9994 0 + 41488 TIP3 5741 TIP3 H1 HT 0.417000 1.00800 0 + 41489 TIP3 5741 TIP3 H2 HT 0.417000 1.00800 0 + 41490 TIP3 5742 TIP3 OH2 OT -0.834000 15.9994 0 + 41491 TIP3 5742 TIP3 H1 HT 0.417000 1.00800 0 + 41492 TIP3 5742 TIP3 H2 HT 0.417000 1.00800 0 + 41493 TIP3 5743 TIP3 OH2 OT -0.834000 15.9994 0 + 41494 TIP3 5743 TIP3 H1 HT 0.417000 1.00800 0 + 41495 TIP3 5743 TIP3 H2 HT 0.417000 1.00800 0 + 41496 TIP3 5744 TIP3 OH2 OT -0.834000 15.9994 0 + 41497 TIP3 5744 TIP3 H1 HT 0.417000 1.00800 0 + 41498 TIP3 5744 TIP3 H2 HT 0.417000 1.00800 0 + 41499 TIP3 5745 TIP3 OH2 OT -0.834000 15.9994 0 + 41500 TIP3 5745 TIP3 H1 HT 0.417000 1.00800 0 + 41501 TIP3 5745 TIP3 H2 HT 0.417000 1.00800 0 + 41502 TIP3 5746 TIP3 OH2 OT -0.834000 15.9994 0 + 41503 TIP3 5746 TIP3 H1 HT 0.417000 1.00800 0 + 41504 TIP3 5746 TIP3 H2 HT 0.417000 1.00800 0 + 41505 TIP3 5747 TIP3 OH2 OT -0.834000 15.9994 0 + 41506 TIP3 5747 TIP3 H1 HT 0.417000 1.00800 0 + 41507 TIP3 5747 TIP3 H2 HT 0.417000 1.00800 0 + 41508 TIP3 5748 TIP3 OH2 OT -0.834000 15.9994 0 + 41509 TIP3 5748 TIP3 H1 HT 0.417000 1.00800 0 + 41510 TIP3 5748 TIP3 H2 HT 0.417000 1.00800 0 + 41511 TIP3 5749 TIP3 OH2 OT -0.834000 15.9994 0 + 41512 TIP3 5749 TIP3 H1 HT 0.417000 1.00800 0 + 41513 TIP3 5749 TIP3 H2 HT 0.417000 1.00800 0 + 41514 TIP3 5750 TIP3 OH2 OT -0.834000 15.9994 0 + 41515 TIP3 5750 TIP3 H1 HT 0.417000 1.00800 0 + 41516 TIP3 5750 TIP3 H2 HT 0.417000 1.00800 0 + 41517 TIP3 5751 TIP3 OH2 OT -0.834000 15.9994 0 + 41518 TIP3 5751 TIP3 H1 HT 0.417000 1.00800 0 + 41519 TIP3 5751 TIP3 H2 HT 0.417000 1.00800 0 + 41520 TIP3 5752 TIP3 OH2 OT -0.834000 15.9994 0 + 41521 TIP3 5752 TIP3 H1 HT 0.417000 1.00800 0 + 41522 TIP3 5752 TIP3 H2 HT 0.417000 1.00800 0 + 41523 TIP3 5753 TIP3 OH2 OT -0.834000 15.9994 0 + 41524 TIP3 5753 TIP3 H1 HT 0.417000 1.00800 0 + 41525 TIP3 5753 TIP3 H2 HT 0.417000 1.00800 0 + 41526 TIP3 5754 TIP3 OH2 OT -0.834000 15.9994 0 + 41527 TIP3 5754 TIP3 H1 HT 0.417000 1.00800 0 + 41528 TIP3 5754 TIP3 H2 HT 0.417000 1.00800 0 + 41529 TIP3 5755 TIP3 OH2 OT -0.834000 15.9994 0 + 41530 TIP3 5755 TIP3 H1 HT 0.417000 1.00800 0 + 41531 TIP3 5755 TIP3 H2 HT 0.417000 1.00800 0 + 41532 TIP3 5756 TIP3 OH2 OT -0.834000 15.9994 0 + 41533 TIP3 5756 TIP3 H1 HT 0.417000 1.00800 0 + 41534 TIP3 5756 TIP3 H2 HT 0.417000 1.00800 0 + 41535 TIP3 5757 TIP3 OH2 OT -0.834000 15.9994 0 + 41536 TIP3 5757 TIP3 H1 HT 0.417000 1.00800 0 + 41537 TIP3 5757 TIP3 H2 HT 0.417000 1.00800 0 + 41538 TIP3 5758 TIP3 OH2 OT -0.834000 15.9994 0 + 41539 TIP3 5758 TIP3 H1 HT 0.417000 1.00800 0 + 41540 TIP3 5758 TIP3 H2 HT 0.417000 1.00800 0 + 41541 TIP3 5759 TIP3 OH2 OT -0.834000 15.9994 0 + 41542 TIP3 5759 TIP3 H1 HT 0.417000 1.00800 0 + 41543 TIP3 5759 TIP3 H2 HT 0.417000 1.00800 0 + 41544 TIP3 5760 TIP3 OH2 OT -0.834000 15.9994 0 + 41545 TIP3 5760 TIP3 H1 HT 0.417000 1.00800 0 + 41546 TIP3 5760 TIP3 H2 HT 0.417000 1.00800 0 + 41547 TIP3 5761 TIP3 OH2 OT -0.834000 15.9994 0 + 41548 TIP3 5761 TIP3 H1 HT 0.417000 1.00800 0 + 41549 TIP3 5761 TIP3 H2 HT 0.417000 1.00800 0 + 41550 TIP3 5762 TIP3 OH2 OT -0.834000 15.9994 0 + 41551 TIP3 5762 TIP3 H1 HT 0.417000 1.00800 0 + 41552 TIP3 5762 TIP3 H2 HT 0.417000 1.00800 0 + 41553 TIP3 5763 TIP3 OH2 OT -0.834000 15.9994 0 + 41554 TIP3 5763 TIP3 H1 HT 0.417000 1.00800 0 + 41555 TIP3 5763 TIP3 H2 HT 0.417000 1.00800 0 + 41556 TIP3 5764 TIP3 OH2 OT -0.834000 15.9994 0 + 41557 TIP3 5764 TIP3 H1 HT 0.417000 1.00800 0 + 41558 TIP3 5764 TIP3 H2 HT 0.417000 1.00800 0 + 41559 TIP3 5765 TIP3 OH2 OT -0.834000 15.9994 0 + 41560 TIP3 5765 TIP3 H1 HT 0.417000 1.00800 0 + 41561 TIP3 5765 TIP3 H2 HT 0.417000 1.00800 0 + 41562 TIP3 5766 TIP3 OH2 OT -0.834000 15.9994 0 + 41563 TIP3 5766 TIP3 H1 HT 0.417000 1.00800 0 + 41564 TIP3 5766 TIP3 H2 HT 0.417000 1.00800 0 + 41565 TIP3 5767 TIP3 OH2 OT -0.834000 15.9994 0 + 41566 TIP3 5767 TIP3 H1 HT 0.417000 1.00800 0 + 41567 TIP3 5767 TIP3 H2 HT 0.417000 1.00800 0 + 41568 TIP3 5768 TIP3 OH2 OT -0.834000 15.9994 0 + 41569 TIP3 5768 TIP3 H1 HT 0.417000 1.00800 0 + 41570 TIP3 5768 TIP3 H2 HT 0.417000 1.00800 0 + 41571 TIP3 5769 TIP3 OH2 OT -0.834000 15.9994 0 + 41572 TIP3 5769 TIP3 H1 HT 0.417000 1.00800 0 + 41573 TIP3 5769 TIP3 H2 HT 0.417000 1.00800 0 + 41574 TIP3 5770 TIP3 OH2 OT -0.834000 15.9994 0 + 41575 TIP3 5770 TIP3 H1 HT 0.417000 1.00800 0 + 41576 TIP3 5770 TIP3 H2 HT 0.417000 1.00800 0 + 41577 TIP3 5771 TIP3 OH2 OT -0.834000 15.9994 0 + 41578 TIP3 5771 TIP3 H1 HT 0.417000 1.00800 0 + 41579 TIP3 5771 TIP3 H2 HT 0.417000 1.00800 0 + 41580 TIP3 5772 TIP3 OH2 OT -0.834000 15.9994 0 + 41581 TIP3 5772 TIP3 H1 HT 0.417000 1.00800 0 + 41582 TIP3 5772 TIP3 H2 HT 0.417000 1.00800 0 + 41583 TIP3 5773 TIP3 OH2 OT -0.834000 15.9994 0 + 41584 TIP3 5773 TIP3 H1 HT 0.417000 1.00800 0 + 41585 TIP3 5773 TIP3 H2 HT 0.417000 1.00800 0 + 41586 TIP3 5774 TIP3 OH2 OT -0.834000 15.9994 0 + 41587 TIP3 5774 TIP3 H1 HT 0.417000 1.00800 0 + 41588 TIP3 5774 TIP3 H2 HT 0.417000 1.00800 0 + 41589 TIP3 5775 TIP3 OH2 OT -0.834000 15.9994 0 + 41590 TIP3 5775 TIP3 H1 HT 0.417000 1.00800 0 + 41591 TIP3 5775 TIP3 H2 HT 0.417000 1.00800 0 + 41592 TIP3 5776 TIP3 OH2 OT -0.834000 15.9994 0 + 41593 TIP3 5776 TIP3 H1 HT 0.417000 1.00800 0 + 41594 TIP3 5776 TIP3 H2 HT 0.417000 1.00800 0 + 41595 TIP3 5777 TIP3 OH2 OT -0.834000 15.9994 0 + 41596 TIP3 5777 TIP3 H1 HT 0.417000 1.00800 0 + 41597 TIP3 5777 TIP3 H2 HT 0.417000 1.00800 0 + 41598 TIP3 5778 TIP3 OH2 OT -0.834000 15.9994 0 + 41599 TIP3 5778 TIP3 H1 HT 0.417000 1.00800 0 + 41600 TIP3 5778 TIP3 H2 HT 0.417000 1.00800 0 + 41601 TIP3 5779 TIP3 OH2 OT -0.834000 15.9994 0 + 41602 TIP3 5779 TIP3 H1 HT 0.417000 1.00800 0 + 41603 TIP3 5779 TIP3 H2 HT 0.417000 1.00800 0 + 41604 TIP3 5780 TIP3 OH2 OT -0.834000 15.9994 0 + 41605 TIP3 5780 TIP3 H1 HT 0.417000 1.00800 0 + 41606 TIP3 5780 TIP3 H2 HT 0.417000 1.00800 0 + 41607 TIP3 5781 TIP3 OH2 OT -0.834000 15.9994 0 + 41608 TIP3 5781 TIP3 H1 HT 0.417000 1.00800 0 + 41609 TIP3 5781 TIP3 H2 HT 0.417000 1.00800 0 + 41610 TIP3 5782 TIP3 OH2 OT -0.834000 15.9994 0 + 41611 TIP3 5782 TIP3 H1 HT 0.417000 1.00800 0 + 41612 TIP3 5782 TIP3 H2 HT 0.417000 1.00800 0 + 41613 TIP3 5783 TIP3 OH2 OT -0.834000 15.9994 0 + 41614 TIP3 5783 TIP3 H1 HT 0.417000 1.00800 0 + 41615 TIP3 5783 TIP3 H2 HT 0.417000 1.00800 0 + 41616 TIP3 5784 TIP3 OH2 OT -0.834000 15.9994 0 + 41617 TIP3 5784 TIP3 H1 HT 0.417000 1.00800 0 + 41618 TIP3 5784 TIP3 H2 HT 0.417000 1.00800 0 + 41619 TIP3 5785 TIP3 OH2 OT -0.834000 15.9994 0 + 41620 TIP3 5785 TIP3 H1 HT 0.417000 1.00800 0 + 41621 TIP3 5785 TIP3 H2 HT 0.417000 1.00800 0 + 41622 TIP3 5786 TIP3 OH2 OT -0.834000 15.9994 0 + 41623 TIP3 5786 TIP3 H1 HT 0.417000 1.00800 0 + 41624 TIP3 5786 TIP3 H2 HT 0.417000 1.00800 0 + 41625 TIP3 5787 TIP3 OH2 OT -0.834000 15.9994 0 + 41626 TIP3 5787 TIP3 H1 HT 0.417000 1.00800 0 + 41627 TIP3 5787 TIP3 H2 HT 0.417000 1.00800 0 + 41628 TIP3 5788 TIP3 OH2 OT -0.834000 15.9994 0 + 41629 TIP3 5788 TIP3 H1 HT 0.417000 1.00800 0 + 41630 TIP3 5788 TIP3 H2 HT 0.417000 1.00800 0 + 41631 TIP3 5789 TIP3 OH2 OT -0.834000 15.9994 0 + 41632 TIP3 5789 TIP3 H1 HT 0.417000 1.00800 0 + 41633 TIP3 5789 TIP3 H2 HT 0.417000 1.00800 0 + 41634 TIP3 5790 TIP3 OH2 OT -0.834000 15.9994 0 + 41635 TIP3 5790 TIP3 H1 HT 0.417000 1.00800 0 + 41636 TIP3 5790 TIP3 H2 HT 0.417000 1.00800 0 + 41637 TIP3 5791 TIP3 OH2 OT -0.834000 15.9994 0 + 41638 TIP3 5791 TIP3 H1 HT 0.417000 1.00800 0 + 41639 TIP3 5791 TIP3 H2 HT 0.417000 1.00800 0 + 41640 TIP3 5792 TIP3 OH2 OT -0.834000 15.9994 0 + 41641 TIP3 5792 TIP3 H1 HT 0.417000 1.00800 0 + 41642 TIP3 5792 TIP3 H2 HT 0.417000 1.00800 0 + 41643 TIP3 5793 TIP3 OH2 OT -0.834000 15.9994 0 + 41644 TIP3 5793 TIP3 H1 HT 0.417000 1.00800 0 + 41645 TIP3 5793 TIP3 H2 HT 0.417000 1.00800 0 + 41646 TIP3 5794 TIP3 OH2 OT -0.834000 15.9994 0 + 41647 TIP3 5794 TIP3 H1 HT 0.417000 1.00800 0 + 41648 TIP3 5794 TIP3 H2 HT 0.417000 1.00800 0 + 41649 TIP3 5795 TIP3 OH2 OT -0.834000 15.9994 0 + 41650 TIP3 5795 TIP3 H1 HT 0.417000 1.00800 0 + 41651 TIP3 5795 TIP3 H2 HT 0.417000 1.00800 0 + 41652 TIP3 5796 TIP3 OH2 OT -0.834000 15.9994 0 + 41653 TIP3 5796 TIP3 H1 HT 0.417000 1.00800 0 + 41654 TIP3 5796 TIP3 H2 HT 0.417000 1.00800 0 + 41655 TIP3 5797 TIP3 OH2 OT -0.834000 15.9994 0 + 41656 TIP3 5797 TIP3 H1 HT 0.417000 1.00800 0 + 41657 TIP3 5797 TIP3 H2 HT 0.417000 1.00800 0 + 41658 TIP3 5798 TIP3 OH2 OT -0.834000 15.9994 0 + 41659 TIP3 5798 TIP3 H1 HT 0.417000 1.00800 0 + 41660 TIP3 5798 TIP3 H2 HT 0.417000 1.00800 0 + 41661 TIP3 5799 TIP3 OH2 OT -0.834000 15.9994 0 + 41662 TIP3 5799 TIP3 H1 HT 0.417000 1.00800 0 + 41663 TIP3 5799 TIP3 H2 HT 0.417000 1.00800 0 + 41664 TIP3 5800 TIP3 OH2 OT -0.834000 15.9994 0 + 41665 TIP3 5800 TIP3 H1 HT 0.417000 1.00800 0 + 41666 TIP3 5800 TIP3 H2 HT 0.417000 1.00800 0 + 41667 TIP3 5801 TIP3 OH2 OT -0.834000 15.9994 0 + 41668 TIP3 5801 TIP3 H1 HT 0.417000 1.00800 0 + 41669 TIP3 5801 TIP3 H2 HT 0.417000 1.00800 0 + 41670 TIP3 5802 TIP3 OH2 OT -0.834000 15.9994 0 + 41671 TIP3 5802 TIP3 H1 HT 0.417000 1.00800 0 + 41672 TIP3 5802 TIP3 H2 HT 0.417000 1.00800 0 + 41673 TIP3 5803 TIP3 OH2 OT -0.834000 15.9994 0 + 41674 TIP3 5803 TIP3 H1 HT 0.417000 1.00800 0 + 41675 TIP3 5803 TIP3 H2 HT 0.417000 1.00800 0 + 41676 TIP3 5804 TIP3 OH2 OT -0.834000 15.9994 0 + 41677 TIP3 5804 TIP3 H1 HT 0.417000 1.00800 0 + 41678 TIP3 5804 TIP3 H2 HT 0.417000 1.00800 0 + 41679 TIP3 5805 TIP3 OH2 OT -0.834000 15.9994 0 + 41680 TIP3 5805 TIP3 H1 HT 0.417000 1.00800 0 + 41681 TIP3 5805 TIP3 H2 HT 0.417000 1.00800 0 + 41682 TIP3 5806 TIP3 OH2 OT -0.834000 15.9994 0 + 41683 TIP3 5806 TIP3 H1 HT 0.417000 1.00800 0 + 41684 TIP3 5806 TIP3 H2 HT 0.417000 1.00800 0 + 41685 TIP3 5807 TIP3 OH2 OT -0.834000 15.9994 0 + 41686 TIP3 5807 TIP3 H1 HT 0.417000 1.00800 0 + 41687 TIP3 5807 TIP3 H2 HT 0.417000 1.00800 0 + 41688 TIP3 5808 TIP3 OH2 OT -0.834000 15.9994 0 + 41689 TIP3 5808 TIP3 H1 HT 0.417000 1.00800 0 + 41690 TIP3 5808 TIP3 H2 HT 0.417000 1.00800 0 + 41691 TIP3 5809 TIP3 OH2 OT -0.834000 15.9994 0 + 41692 TIP3 5809 TIP3 H1 HT 0.417000 1.00800 0 + 41693 TIP3 5809 TIP3 H2 HT 0.417000 1.00800 0 + 41694 TIP3 5810 TIP3 OH2 OT -0.834000 15.9994 0 + 41695 TIP3 5810 TIP3 H1 HT 0.417000 1.00800 0 + 41696 TIP3 5810 TIP3 H2 HT 0.417000 1.00800 0 + 41697 TIP3 5811 TIP3 OH2 OT -0.834000 15.9994 0 + 41698 TIP3 5811 TIP3 H1 HT 0.417000 1.00800 0 + 41699 TIP3 5811 TIP3 H2 HT 0.417000 1.00800 0 + 41700 TIP3 5812 TIP3 OH2 OT -0.834000 15.9994 0 + 41701 TIP3 5812 TIP3 H1 HT 0.417000 1.00800 0 + 41702 TIP3 5812 TIP3 H2 HT 0.417000 1.00800 0 + 41703 TIP3 5813 TIP3 OH2 OT -0.834000 15.9994 0 + 41704 TIP3 5813 TIP3 H1 HT 0.417000 1.00800 0 + 41705 TIP3 5813 TIP3 H2 HT 0.417000 1.00800 0 + 41706 TIP3 5814 TIP3 OH2 OT -0.834000 15.9994 0 + 41707 TIP3 5814 TIP3 H1 HT 0.417000 1.00800 0 + 41708 TIP3 5814 TIP3 H2 HT 0.417000 1.00800 0 + 41709 TIP3 5815 TIP3 OH2 OT -0.834000 15.9994 0 + 41710 TIP3 5815 TIP3 H1 HT 0.417000 1.00800 0 + 41711 TIP3 5815 TIP3 H2 HT 0.417000 1.00800 0 + 41712 TIP3 5816 TIP3 OH2 OT -0.834000 15.9994 0 + 41713 TIP3 5816 TIP3 H1 HT 0.417000 1.00800 0 + 41714 TIP3 5816 TIP3 H2 HT 0.417000 1.00800 0 + 41715 TIP3 5817 TIP3 OH2 OT -0.834000 15.9994 0 + 41716 TIP3 5817 TIP3 H1 HT 0.417000 1.00800 0 + 41717 TIP3 5817 TIP3 H2 HT 0.417000 1.00800 0 + 41718 TIP3 5818 TIP3 OH2 OT -0.834000 15.9994 0 + 41719 TIP3 5818 TIP3 H1 HT 0.417000 1.00800 0 + 41720 TIP3 5818 TIP3 H2 HT 0.417000 1.00800 0 + 41721 TIP3 5819 TIP3 OH2 OT -0.834000 15.9994 0 + 41722 TIP3 5819 TIP3 H1 HT 0.417000 1.00800 0 + 41723 TIP3 5819 TIP3 H2 HT 0.417000 1.00800 0 + 41724 TIP3 5820 TIP3 OH2 OT -0.834000 15.9994 0 + 41725 TIP3 5820 TIP3 H1 HT 0.417000 1.00800 0 + 41726 TIP3 5820 TIP3 H2 HT 0.417000 1.00800 0 + 41727 TIP3 5821 TIP3 OH2 OT -0.834000 15.9994 0 + 41728 TIP3 5821 TIP3 H1 HT 0.417000 1.00800 0 + 41729 TIP3 5821 TIP3 H2 HT 0.417000 1.00800 0 + 41730 TIP3 5822 TIP3 OH2 OT -0.834000 15.9994 0 + 41731 TIP3 5822 TIP3 H1 HT 0.417000 1.00800 0 + 41732 TIP3 5822 TIP3 H2 HT 0.417000 1.00800 0 + 41733 TIP3 5823 TIP3 OH2 OT -0.834000 15.9994 0 + 41734 TIP3 5823 TIP3 H1 HT 0.417000 1.00800 0 + 41735 TIP3 5823 TIP3 H2 HT 0.417000 1.00800 0 + 41736 TIP3 5824 TIP3 OH2 OT -0.834000 15.9994 0 + 41737 TIP3 5824 TIP3 H1 HT 0.417000 1.00800 0 + 41738 TIP3 5824 TIP3 H2 HT 0.417000 1.00800 0 + 41739 TIP3 5825 TIP3 OH2 OT -0.834000 15.9994 0 + 41740 TIP3 5825 TIP3 H1 HT 0.417000 1.00800 0 + 41741 TIP3 5825 TIP3 H2 HT 0.417000 1.00800 0 + 41742 TIP3 5826 TIP3 OH2 OT -0.834000 15.9994 0 + 41743 TIP3 5826 TIP3 H1 HT 0.417000 1.00800 0 + 41744 TIP3 5826 TIP3 H2 HT 0.417000 1.00800 0 + 41745 TIP3 5827 TIP3 OH2 OT -0.834000 15.9994 0 + 41746 TIP3 5827 TIP3 H1 HT 0.417000 1.00800 0 + 41747 TIP3 5827 TIP3 H2 HT 0.417000 1.00800 0 + 41748 TIP3 5828 TIP3 OH2 OT -0.834000 15.9994 0 + 41749 TIP3 5828 TIP3 H1 HT 0.417000 1.00800 0 + 41750 TIP3 5828 TIP3 H2 HT 0.417000 1.00800 0 + 41751 TIP3 5829 TIP3 OH2 OT -0.834000 15.9994 0 + 41752 TIP3 5829 TIP3 H1 HT 0.417000 1.00800 0 + 41753 TIP3 5829 TIP3 H2 HT 0.417000 1.00800 0 + 41754 TIP3 5830 TIP3 OH2 OT -0.834000 15.9994 0 + 41755 TIP3 5830 TIP3 H1 HT 0.417000 1.00800 0 + 41756 TIP3 5830 TIP3 H2 HT 0.417000 1.00800 0 + 41757 TIP3 5831 TIP3 OH2 OT -0.834000 15.9994 0 + 41758 TIP3 5831 TIP3 H1 HT 0.417000 1.00800 0 + 41759 TIP3 5831 TIP3 H2 HT 0.417000 1.00800 0 + 41760 TIP3 5832 TIP3 OH2 OT -0.834000 15.9994 0 + 41761 TIP3 5832 TIP3 H1 HT 0.417000 1.00800 0 + 41762 TIP3 5832 TIP3 H2 HT 0.417000 1.00800 0 + 41763 TIP3 5833 TIP3 OH2 OT -0.834000 15.9994 0 + 41764 TIP3 5833 TIP3 H1 HT 0.417000 1.00800 0 + 41765 TIP3 5833 TIP3 H2 HT 0.417000 1.00800 0 + 41766 TIP3 5834 TIP3 OH2 OT -0.834000 15.9994 0 + 41767 TIP3 5834 TIP3 H1 HT 0.417000 1.00800 0 + 41768 TIP3 5834 TIP3 H2 HT 0.417000 1.00800 0 + 41769 TIP3 5835 TIP3 OH2 OT -0.834000 15.9994 0 + 41770 TIP3 5835 TIP3 H1 HT 0.417000 1.00800 0 + 41771 TIP3 5835 TIP3 H2 HT 0.417000 1.00800 0 + 41772 TIP3 5836 TIP3 OH2 OT -0.834000 15.9994 0 + 41773 TIP3 5836 TIP3 H1 HT 0.417000 1.00800 0 + 41774 TIP3 5836 TIP3 H2 HT 0.417000 1.00800 0 + 41775 TIP3 5837 TIP3 OH2 OT -0.834000 15.9994 0 + 41776 TIP3 5837 TIP3 H1 HT 0.417000 1.00800 0 + 41777 TIP3 5837 TIP3 H2 HT 0.417000 1.00800 0 + 41778 TIP3 5838 TIP3 OH2 OT -0.834000 15.9994 0 + 41779 TIP3 5838 TIP3 H1 HT 0.417000 1.00800 0 + 41780 TIP3 5838 TIP3 H2 HT 0.417000 1.00800 0 + 41781 TIP3 5839 TIP3 OH2 OT -0.834000 15.9994 0 + 41782 TIP3 5839 TIP3 H1 HT 0.417000 1.00800 0 + 41783 TIP3 5839 TIP3 H2 HT 0.417000 1.00800 0 + 41784 TIP3 5840 TIP3 OH2 OT -0.834000 15.9994 0 + 41785 TIP3 5840 TIP3 H1 HT 0.417000 1.00800 0 + 41786 TIP3 5840 TIP3 H2 HT 0.417000 1.00800 0 + 41787 TIP3 5841 TIP3 OH2 OT -0.834000 15.9994 0 + 41788 TIP3 5841 TIP3 H1 HT 0.417000 1.00800 0 + 41789 TIP3 5841 TIP3 H2 HT 0.417000 1.00800 0 + 41790 TIP3 5842 TIP3 OH2 OT -0.834000 15.9994 0 + 41791 TIP3 5842 TIP3 H1 HT 0.417000 1.00800 0 + 41792 TIP3 5842 TIP3 H2 HT 0.417000 1.00800 0 + 41793 TIP3 5843 TIP3 OH2 OT -0.834000 15.9994 0 + 41794 TIP3 5843 TIP3 H1 HT 0.417000 1.00800 0 + 41795 TIP3 5843 TIP3 H2 HT 0.417000 1.00800 0 + 41796 TIP3 5844 TIP3 OH2 OT -0.834000 15.9994 0 + 41797 TIP3 5844 TIP3 H1 HT 0.417000 1.00800 0 + 41798 TIP3 5844 TIP3 H2 HT 0.417000 1.00800 0 + 41799 TIP3 5845 TIP3 OH2 OT -0.834000 15.9994 0 + 41800 TIP3 5845 TIP3 H1 HT 0.417000 1.00800 0 + 41801 TIP3 5845 TIP3 H2 HT 0.417000 1.00800 0 + 41802 TIP3 5846 TIP3 OH2 OT -0.834000 15.9994 0 + 41803 TIP3 5846 TIP3 H1 HT 0.417000 1.00800 0 + 41804 TIP3 5846 TIP3 H2 HT 0.417000 1.00800 0 + 41805 TIP3 5847 TIP3 OH2 OT -0.834000 15.9994 0 + 41806 TIP3 5847 TIP3 H1 HT 0.417000 1.00800 0 + 41807 TIP3 5847 TIP3 H2 HT 0.417000 1.00800 0 + 41808 TIP3 5848 TIP3 OH2 OT -0.834000 15.9994 0 + 41809 TIP3 5848 TIP3 H1 HT 0.417000 1.00800 0 + 41810 TIP3 5848 TIP3 H2 HT 0.417000 1.00800 0 + 41811 TIP3 5849 TIP3 OH2 OT -0.834000 15.9994 0 + 41812 TIP3 5849 TIP3 H1 HT 0.417000 1.00800 0 + 41813 TIP3 5849 TIP3 H2 HT 0.417000 1.00800 0 + 41814 TIP3 5850 TIP3 OH2 OT -0.834000 15.9994 0 + 41815 TIP3 5850 TIP3 H1 HT 0.417000 1.00800 0 + 41816 TIP3 5850 TIP3 H2 HT 0.417000 1.00800 0 + 41817 TIP3 5851 TIP3 OH2 OT -0.834000 15.9994 0 + 41818 TIP3 5851 TIP3 H1 HT 0.417000 1.00800 0 + 41819 TIP3 5851 TIP3 H2 HT 0.417000 1.00800 0 + 41820 TIP3 5852 TIP3 OH2 OT -0.834000 15.9994 0 + 41821 TIP3 5852 TIP3 H1 HT 0.417000 1.00800 0 + 41822 TIP3 5852 TIP3 H2 HT 0.417000 1.00800 0 + 41823 TIP3 5853 TIP3 OH2 OT -0.834000 15.9994 0 + 41824 TIP3 5853 TIP3 H1 HT 0.417000 1.00800 0 + 41825 TIP3 5853 TIP3 H2 HT 0.417000 1.00800 0 + 41826 TIP3 5854 TIP3 OH2 OT -0.834000 15.9994 0 + 41827 TIP3 5854 TIP3 H1 HT 0.417000 1.00800 0 + 41828 TIP3 5854 TIP3 H2 HT 0.417000 1.00800 0 + 41829 TIP3 5855 TIP3 OH2 OT -0.834000 15.9994 0 + 41830 TIP3 5855 TIP3 H1 HT 0.417000 1.00800 0 + 41831 TIP3 5855 TIP3 H2 HT 0.417000 1.00800 0 + 41832 TIP3 5856 TIP3 OH2 OT -0.834000 15.9994 0 + 41833 TIP3 5856 TIP3 H1 HT 0.417000 1.00800 0 + 41834 TIP3 5856 TIP3 H2 HT 0.417000 1.00800 0 + 41835 TIP3 5857 TIP3 OH2 OT -0.834000 15.9994 0 + 41836 TIP3 5857 TIP3 H1 HT 0.417000 1.00800 0 + 41837 TIP3 5857 TIP3 H2 HT 0.417000 1.00800 0 + 41838 TIP3 5858 TIP3 OH2 OT -0.834000 15.9994 0 + 41839 TIP3 5858 TIP3 H1 HT 0.417000 1.00800 0 + 41840 TIP3 5858 TIP3 H2 HT 0.417000 1.00800 0 + 41841 TIP3 5859 TIP3 OH2 OT -0.834000 15.9994 0 + 41842 TIP3 5859 TIP3 H1 HT 0.417000 1.00800 0 + 41843 TIP3 5859 TIP3 H2 HT 0.417000 1.00800 0 + 41844 TIP3 5860 TIP3 OH2 OT -0.834000 15.9994 0 + 41845 TIP3 5860 TIP3 H1 HT 0.417000 1.00800 0 + 41846 TIP3 5860 TIP3 H2 HT 0.417000 1.00800 0 + 41847 TIP3 5861 TIP3 OH2 OT -0.834000 15.9994 0 + 41848 TIP3 5861 TIP3 H1 HT 0.417000 1.00800 0 + 41849 TIP3 5861 TIP3 H2 HT 0.417000 1.00800 0 + 41850 TIP3 5862 TIP3 OH2 OT -0.834000 15.9994 0 + 41851 TIP3 5862 TIP3 H1 HT 0.417000 1.00800 0 + 41852 TIP3 5862 TIP3 H2 HT 0.417000 1.00800 0 + 41853 TIP3 5863 TIP3 OH2 OT -0.834000 15.9994 0 + 41854 TIP3 5863 TIP3 H1 HT 0.417000 1.00800 0 + 41855 TIP3 5863 TIP3 H2 HT 0.417000 1.00800 0 + 41856 TIP3 5864 TIP3 OH2 OT -0.834000 15.9994 0 + 41857 TIP3 5864 TIP3 H1 HT 0.417000 1.00800 0 + 41858 TIP3 5864 TIP3 H2 HT 0.417000 1.00800 0 + 41859 TIP3 5865 TIP3 OH2 OT -0.834000 15.9994 0 + 41860 TIP3 5865 TIP3 H1 HT 0.417000 1.00800 0 + 41861 TIP3 5865 TIP3 H2 HT 0.417000 1.00800 0 + 41862 TIP3 5866 TIP3 OH2 OT -0.834000 15.9994 0 + 41863 TIP3 5866 TIP3 H1 HT 0.417000 1.00800 0 + 41864 TIP3 5866 TIP3 H2 HT 0.417000 1.00800 0 + 41865 TIP3 5867 TIP3 OH2 OT -0.834000 15.9994 0 + 41866 TIP3 5867 TIP3 H1 HT 0.417000 1.00800 0 + 41867 TIP3 5867 TIP3 H2 HT 0.417000 1.00800 0 + 41868 TIP3 5868 TIP3 OH2 OT -0.834000 15.9994 0 + 41869 TIP3 5868 TIP3 H1 HT 0.417000 1.00800 0 + 41870 TIP3 5868 TIP3 H2 HT 0.417000 1.00800 0 + 41871 TIP3 5869 TIP3 OH2 OT -0.834000 15.9994 0 + 41872 TIP3 5869 TIP3 H1 HT 0.417000 1.00800 0 + 41873 TIP3 5869 TIP3 H2 HT 0.417000 1.00800 0 + 41874 TIP3 5870 TIP3 OH2 OT -0.834000 15.9994 0 + 41875 TIP3 5870 TIP3 H1 HT 0.417000 1.00800 0 + 41876 TIP3 5870 TIP3 H2 HT 0.417000 1.00800 0 + 41877 TIP3 5871 TIP3 OH2 OT -0.834000 15.9994 0 + 41878 TIP3 5871 TIP3 H1 HT 0.417000 1.00800 0 + 41879 TIP3 5871 TIP3 H2 HT 0.417000 1.00800 0 + 41880 TIP3 5872 TIP3 OH2 OT -0.834000 15.9994 0 + 41881 TIP3 5872 TIP3 H1 HT 0.417000 1.00800 0 + 41882 TIP3 5872 TIP3 H2 HT 0.417000 1.00800 0 + 41883 TIP3 5873 TIP3 OH2 OT -0.834000 15.9994 0 + 41884 TIP3 5873 TIP3 H1 HT 0.417000 1.00800 0 + 41885 TIP3 5873 TIP3 H2 HT 0.417000 1.00800 0 + 41886 TIP3 5874 TIP3 OH2 OT -0.834000 15.9994 0 + 41887 TIP3 5874 TIP3 H1 HT 0.417000 1.00800 0 + 41888 TIP3 5874 TIP3 H2 HT 0.417000 1.00800 0 + 41889 TIP3 5875 TIP3 OH2 OT -0.834000 15.9994 0 + 41890 TIP3 5875 TIP3 H1 HT 0.417000 1.00800 0 + 41891 TIP3 5875 TIP3 H2 HT 0.417000 1.00800 0 + 41892 TIP3 5876 TIP3 OH2 OT -0.834000 15.9994 0 + 41893 TIP3 5876 TIP3 H1 HT 0.417000 1.00800 0 + 41894 TIP3 5876 TIP3 H2 HT 0.417000 1.00800 0 + 41895 TIP3 5877 TIP3 OH2 OT -0.834000 15.9994 0 + 41896 TIP3 5877 TIP3 H1 HT 0.417000 1.00800 0 + 41897 TIP3 5877 TIP3 H2 HT 0.417000 1.00800 0 + 41898 TIP3 5878 TIP3 OH2 OT -0.834000 15.9994 0 + 41899 TIP3 5878 TIP3 H1 HT 0.417000 1.00800 0 + 41900 TIP3 5878 TIP3 H2 HT 0.417000 1.00800 0 + 41901 TIP3 5879 TIP3 OH2 OT -0.834000 15.9994 0 + 41902 TIP3 5879 TIP3 H1 HT 0.417000 1.00800 0 + 41903 TIP3 5879 TIP3 H2 HT 0.417000 1.00800 0 + 41904 TIP3 5880 TIP3 OH2 OT -0.834000 15.9994 0 + 41905 TIP3 5880 TIP3 H1 HT 0.417000 1.00800 0 + 41906 TIP3 5880 TIP3 H2 HT 0.417000 1.00800 0 + 41907 TIP3 5881 TIP3 OH2 OT -0.834000 15.9994 0 + 41908 TIP3 5881 TIP3 H1 HT 0.417000 1.00800 0 + 41909 TIP3 5881 TIP3 H2 HT 0.417000 1.00800 0 + 41910 TIP3 5882 TIP3 OH2 OT -0.834000 15.9994 0 + 41911 TIP3 5882 TIP3 H1 HT 0.417000 1.00800 0 + 41912 TIP3 5882 TIP3 H2 HT 0.417000 1.00800 0 + 41913 TIP3 5883 TIP3 OH2 OT -0.834000 15.9994 0 + 41914 TIP3 5883 TIP3 H1 HT 0.417000 1.00800 0 + 41915 TIP3 5883 TIP3 H2 HT 0.417000 1.00800 0 + 41916 TIP3 5884 TIP3 OH2 OT -0.834000 15.9994 0 + 41917 TIP3 5884 TIP3 H1 HT 0.417000 1.00800 0 + 41918 TIP3 5884 TIP3 H2 HT 0.417000 1.00800 0 + 41919 TIP3 5885 TIP3 OH2 OT -0.834000 15.9994 0 + 41920 TIP3 5885 TIP3 H1 HT 0.417000 1.00800 0 + 41921 TIP3 5885 TIP3 H2 HT 0.417000 1.00800 0 + 41922 TIP3 5886 TIP3 OH2 OT -0.834000 15.9994 0 + 41923 TIP3 5886 TIP3 H1 HT 0.417000 1.00800 0 + 41924 TIP3 5886 TIP3 H2 HT 0.417000 1.00800 0 + 41925 TIP3 5887 TIP3 OH2 OT -0.834000 15.9994 0 + 41926 TIP3 5887 TIP3 H1 HT 0.417000 1.00800 0 + 41927 TIP3 5887 TIP3 H2 HT 0.417000 1.00800 0 + 41928 TIP3 5888 TIP3 OH2 OT -0.834000 15.9994 0 + 41929 TIP3 5888 TIP3 H1 HT 0.417000 1.00800 0 + 41930 TIP3 5888 TIP3 H2 HT 0.417000 1.00800 0 + 41931 TIP3 5889 TIP3 OH2 OT -0.834000 15.9994 0 + 41932 TIP3 5889 TIP3 H1 HT 0.417000 1.00800 0 + 41933 TIP3 5889 TIP3 H2 HT 0.417000 1.00800 0 + 41934 TIP3 5890 TIP3 OH2 OT -0.834000 15.9994 0 + 41935 TIP3 5890 TIP3 H1 HT 0.417000 1.00800 0 + 41936 TIP3 5890 TIP3 H2 HT 0.417000 1.00800 0 + 41937 TIP3 5891 TIP3 OH2 OT -0.834000 15.9994 0 + 41938 TIP3 5891 TIP3 H1 HT 0.417000 1.00800 0 + 41939 TIP3 5891 TIP3 H2 HT 0.417000 1.00800 0 + 41940 TIP3 5892 TIP3 OH2 OT -0.834000 15.9994 0 + 41941 TIP3 5892 TIP3 H1 HT 0.417000 1.00800 0 + 41942 TIP3 5892 TIP3 H2 HT 0.417000 1.00800 0 + 41943 TIP3 5893 TIP3 OH2 OT -0.834000 15.9994 0 + 41944 TIP3 5893 TIP3 H1 HT 0.417000 1.00800 0 + 41945 TIP3 5893 TIP3 H2 HT 0.417000 1.00800 0 + 41946 TIP3 5894 TIP3 OH2 OT -0.834000 15.9994 0 + 41947 TIP3 5894 TIP3 H1 HT 0.417000 1.00800 0 + 41948 TIP3 5894 TIP3 H2 HT 0.417000 1.00800 0 + 41949 TIP3 5895 TIP3 OH2 OT -0.834000 15.9994 0 + 41950 TIP3 5895 TIP3 H1 HT 0.417000 1.00800 0 + 41951 TIP3 5895 TIP3 H2 HT 0.417000 1.00800 0 + 41952 TIP3 5896 TIP3 OH2 OT -0.834000 15.9994 0 + 41953 TIP3 5896 TIP3 H1 HT 0.417000 1.00800 0 + 41954 TIP3 5896 TIP3 H2 HT 0.417000 1.00800 0 + 41955 TIP3 5897 TIP3 OH2 OT -0.834000 15.9994 0 + 41956 TIP3 5897 TIP3 H1 HT 0.417000 1.00800 0 + 41957 TIP3 5897 TIP3 H2 HT 0.417000 1.00800 0 + 41958 TIP3 5898 TIP3 OH2 OT -0.834000 15.9994 0 + 41959 TIP3 5898 TIP3 H1 HT 0.417000 1.00800 0 + 41960 TIP3 5898 TIP3 H2 HT 0.417000 1.00800 0 + 41961 TIP3 5899 TIP3 OH2 OT -0.834000 15.9994 0 + 41962 TIP3 5899 TIP3 H1 HT 0.417000 1.00800 0 + 41963 TIP3 5899 TIP3 H2 HT 0.417000 1.00800 0 + 41964 TIP3 5900 TIP3 OH2 OT -0.834000 15.9994 0 + 41965 TIP3 5900 TIP3 H1 HT 0.417000 1.00800 0 + 41966 TIP3 5900 TIP3 H2 HT 0.417000 1.00800 0 + 41967 TIP3 5901 TIP3 OH2 OT -0.834000 15.9994 0 + 41968 TIP3 5901 TIP3 H1 HT 0.417000 1.00800 0 + 41969 TIP3 5901 TIP3 H2 HT 0.417000 1.00800 0 + 41970 TIP3 5902 TIP3 OH2 OT -0.834000 15.9994 0 + 41971 TIP3 5902 TIP3 H1 HT 0.417000 1.00800 0 + 41972 TIP3 5902 TIP3 H2 HT 0.417000 1.00800 0 + 41973 TIP3 5903 TIP3 OH2 OT -0.834000 15.9994 0 + 41974 TIP3 5903 TIP3 H1 HT 0.417000 1.00800 0 + 41975 TIP3 5903 TIP3 H2 HT 0.417000 1.00800 0 + 41976 TIP3 5904 TIP3 OH2 OT -0.834000 15.9994 0 + 41977 TIP3 5904 TIP3 H1 HT 0.417000 1.00800 0 + 41978 TIP3 5904 TIP3 H2 HT 0.417000 1.00800 0 + 41979 TIP3 5905 TIP3 OH2 OT -0.834000 15.9994 0 + 41980 TIP3 5905 TIP3 H1 HT 0.417000 1.00800 0 + 41981 TIP3 5905 TIP3 H2 HT 0.417000 1.00800 0 + 41982 TIP3 5906 TIP3 OH2 OT -0.834000 15.9994 0 + 41983 TIP3 5906 TIP3 H1 HT 0.417000 1.00800 0 + 41984 TIP3 5906 TIP3 H2 HT 0.417000 1.00800 0 + 41985 TIP3 5907 TIP3 OH2 OT -0.834000 15.9994 0 + 41986 TIP3 5907 TIP3 H1 HT 0.417000 1.00800 0 + 41987 TIP3 5907 TIP3 H2 HT 0.417000 1.00800 0 + 41988 TIP3 5908 TIP3 OH2 OT -0.834000 15.9994 0 + 41989 TIP3 5908 TIP3 H1 HT 0.417000 1.00800 0 + 41990 TIP3 5908 TIP3 H2 HT 0.417000 1.00800 0 + 41991 TIP3 5909 TIP3 OH2 OT -0.834000 15.9994 0 + 41992 TIP3 5909 TIP3 H1 HT 0.417000 1.00800 0 + 41993 TIP3 5909 TIP3 H2 HT 0.417000 1.00800 0 + 41994 TIP3 5910 TIP3 OH2 OT -0.834000 15.9994 0 + 41995 TIP3 5910 TIP3 H1 HT 0.417000 1.00800 0 + 41996 TIP3 5910 TIP3 H2 HT 0.417000 1.00800 0 + 41997 TIP3 5911 TIP3 OH2 OT -0.834000 15.9994 0 + 41998 TIP3 5911 TIP3 H1 HT 0.417000 1.00800 0 + 41999 TIP3 5911 TIP3 H2 HT 0.417000 1.00800 0 + 42000 TIP3 5912 TIP3 OH2 OT -0.834000 15.9994 0 + 42001 TIP3 5912 TIP3 H1 HT 0.417000 1.00800 0 + 42002 TIP3 5912 TIP3 H2 HT 0.417000 1.00800 0 + 42003 TIP3 5913 TIP3 OH2 OT -0.834000 15.9994 0 + 42004 TIP3 5913 TIP3 H1 HT 0.417000 1.00800 0 + 42005 TIP3 5913 TIP3 H2 HT 0.417000 1.00800 0 + 42006 TIP3 5914 TIP3 OH2 OT -0.834000 15.9994 0 + 42007 TIP3 5914 TIP3 H1 HT 0.417000 1.00800 0 + 42008 TIP3 5914 TIP3 H2 HT 0.417000 1.00800 0 + 42009 TIP3 5915 TIP3 OH2 OT -0.834000 15.9994 0 + 42010 TIP3 5915 TIP3 H1 HT 0.417000 1.00800 0 + 42011 TIP3 5915 TIP3 H2 HT 0.417000 1.00800 0 + 42012 TIP3 5916 TIP3 OH2 OT -0.834000 15.9994 0 + 42013 TIP3 5916 TIP3 H1 HT 0.417000 1.00800 0 + 42014 TIP3 5916 TIP3 H2 HT 0.417000 1.00800 0 + 42015 TIP3 5917 TIP3 OH2 OT -0.834000 15.9994 0 + 42016 TIP3 5917 TIP3 H1 HT 0.417000 1.00800 0 + 42017 TIP3 5917 TIP3 H2 HT 0.417000 1.00800 0 + 42018 TIP3 5918 TIP3 OH2 OT -0.834000 15.9994 0 + 42019 TIP3 5918 TIP3 H1 HT 0.417000 1.00800 0 + 42020 TIP3 5918 TIP3 H2 HT 0.417000 1.00800 0 + 42021 TIP3 5919 TIP3 OH2 OT -0.834000 15.9994 0 + 42022 TIP3 5919 TIP3 H1 HT 0.417000 1.00800 0 + 42023 TIP3 5919 TIP3 H2 HT 0.417000 1.00800 0 + 42024 TIP3 5920 TIP3 OH2 OT -0.834000 15.9994 0 + 42025 TIP3 5920 TIP3 H1 HT 0.417000 1.00800 0 + 42026 TIP3 5920 TIP3 H2 HT 0.417000 1.00800 0 + 42027 TIP3 5921 TIP3 OH2 OT -0.834000 15.9994 0 + 42028 TIP3 5921 TIP3 H1 HT 0.417000 1.00800 0 + 42029 TIP3 5921 TIP3 H2 HT 0.417000 1.00800 0 + 42030 TIP3 5922 TIP3 OH2 OT -0.834000 15.9994 0 + 42031 TIP3 5922 TIP3 H1 HT 0.417000 1.00800 0 + 42032 TIP3 5922 TIP3 H2 HT 0.417000 1.00800 0 + 42033 TIP3 5923 TIP3 OH2 OT -0.834000 15.9994 0 + 42034 TIP3 5923 TIP3 H1 HT 0.417000 1.00800 0 + 42035 TIP3 5923 TIP3 H2 HT 0.417000 1.00800 0 + 42036 TIP3 5924 TIP3 OH2 OT -0.834000 15.9994 0 + 42037 TIP3 5924 TIP3 H1 HT 0.417000 1.00800 0 + 42038 TIP3 5924 TIP3 H2 HT 0.417000 1.00800 0 + 42039 TIP3 5925 TIP3 OH2 OT -0.834000 15.9994 0 + 42040 TIP3 5925 TIP3 H1 HT 0.417000 1.00800 0 + 42041 TIP3 5925 TIP3 H2 HT 0.417000 1.00800 0 + 42042 TIP3 5926 TIP3 OH2 OT -0.834000 15.9994 0 + 42043 TIP3 5926 TIP3 H1 HT 0.417000 1.00800 0 + 42044 TIP3 5926 TIP3 H2 HT 0.417000 1.00800 0 + 42045 TIP3 5927 TIP3 OH2 OT -0.834000 15.9994 0 + 42046 TIP3 5927 TIP3 H1 HT 0.417000 1.00800 0 + 42047 TIP3 5927 TIP3 H2 HT 0.417000 1.00800 0 + 42048 TIP3 5928 TIP3 OH2 OT -0.834000 15.9994 0 + 42049 TIP3 5928 TIP3 H1 HT 0.417000 1.00800 0 + 42050 TIP3 5928 TIP3 H2 HT 0.417000 1.00800 0 + 42051 TIP3 5929 TIP3 OH2 OT -0.834000 15.9994 0 + 42052 TIP3 5929 TIP3 H1 HT 0.417000 1.00800 0 + 42053 TIP3 5929 TIP3 H2 HT 0.417000 1.00800 0 + 42054 TIP3 5930 TIP3 OH2 OT -0.834000 15.9994 0 + 42055 TIP3 5930 TIP3 H1 HT 0.417000 1.00800 0 + 42056 TIP3 5930 TIP3 H2 HT 0.417000 1.00800 0 + 42057 TIP3 5931 TIP3 OH2 OT -0.834000 15.9994 0 + 42058 TIP3 5931 TIP3 H1 HT 0.417000 1.00800 0 + 42059 TIP3 5931 TIP3 H2 HT 0.417000 1.00800 0 + 42060 TIP3 5932 TIP3 OH2 OT -0.834000 15.9994 0 + 42061 TIP3 5932 TIP3 H1 HT 0.417000 1.00800 0 + 42062 TIP3 5932 TIP3 H2 HT 0.417000 1.00800 0 + 42063 TIP3 5933 TIP3 OH2 OT -0.834000 15.9994 0 + 42064 TIP3 5933 TIP3 H1 HT 0.417000 1.00800 0 + 42065 TIP3 5933 TIP3 H2 HT 0.417000 1.00800 0 + 42066 TIP3 5934 TIP3 OH2 OT -0.834000 15.9994 0 + 42067 TIP3 5934 TIP3 H1 HT 0.417000 1.00800 0 + 42068 TIP3 5934 TIP3 H2 HT 0.417000 1.00800 0 + 42069 TIP3 5935 TIP3 OH2 OT -0.834000 15.9994 0 + 42070 TIP3 5935 TIP3 H1 HT 0.417000 1.00800 0 + 42071 TIP3 5935 TIP3 H2 HT 0.417000 1.00800 0 + 42072 TIP3 5936 TIP3 OH2 OT -0.834000 15.9994 0 + 42073 TIP3 5936 TIP3 H1 HT 0.417000 1.00800 0 + 42074 TIP3 5936 TIP3 H2 HT 0.417000 1.00800 0 + 42075 TIP3 5937 TIP3 OH2 OT -0.834000 15.9994 0 + 42076 TIP3 5937 TIP3 H1 HT 0.417000 1.00800 0 + 42077 TIP3 5937 TIP3 H2 HT 0.417000 1.00800 0 + 42078 TIP3 5938 TIP3 OH2 OT -0.834000 15.9994 0 + 42079 TIP3 5938 TIP3 H1 HT 0.417000 1.00800 0 + 42080 TIP3 5938 TIP3 H2 HT 0.417000 1.00800 0 + 42081 TIP3 5939 TIP3 OH2 OT -0.834000 15.9994 0 + 42082 TIP3 5939 TIP3 H1 HT 0.417000 1.00800 0 + 42083 TIP3 5939 TIP3 H2 HT 0.417000 1.00800 0 + 42084 TIP3 5940 TIP3 OH2 OT -0.834000 15.9994 0 + 42085 TIP3 5940 TIP3 H1 HT 0.417000 1.00800 0 + 42086 TIP3 5940 TIP3 H2 HT 0.417000 1.00800 0 + 42087 TIP3 5941 TIP3 OH2 OT -0.834000 15.9994 0 + 42088 TIP3 5941 TIP3 H1 HT 0.417000 1.00800 0 + 42089 TIP3 5941 TIP3 H2 HT 0.417000 1.00800 0 + 42090 TIP3 5942 TIP3 OH2 OT -0.834000 15.9994 0 + 42091 TIP3 5942 TIP3 H1 HT 0.417000 1.00800 0 + 42092 TIP3 5942 TIP3 H2 HT 0.417000 1.00800 0 + 42093 TIP3 5943 TIP3 OH2 OT -0.834000 15.9994 0 + 42094 TIP3 5943 TIP3 H1 HT 0.417000 1.00800 0 + 42095 TIP3 5943 TIP3 H2 HT 0.417000 1.00800 0 + 42096 TIP3 5944 TIP3 OH2 OT -0.834000 15.9994 0 + 42097 TIP3 5944 TIP3 H1 HT 0.417000 1.00800 0 + 42098 TIP3 5944 TIP3 H2 HT 0.417000 1.00800 0 + 42099 TIP3 5945 TIP3 OH2 OT -0.834000 15.9994 0 + 42100 TIP3 5945 TIP3 H1 HT 0.417000 1.00800 0 + 42101 TIP3 5945 TIP3 H2 HT 0.417000 1.00800 0 + 42102 TIP3 5946 TIP3 OH2 OT -0.834000 15.9994 0 + 42103 TIP3 5946 TIP3 H1 HT 0.417000 1.00800 0 + 42104 TIP3 5946 TIP3 H2 HT 0.417000 1.00800 0 + 42105 TIP3 5947 TIP3 OH2 OT -0.834000 15.9994 0 + 42106 TIP3 5947 TIP3 H1 HT 0.417000 1.00800 0 + 42107 TIP3 5947 TIP3 H2 HT 0.417000 1.00800 0 + 42108 TIP3 5948 TIP3 OH2 OT -0.834000 15.9994 0 + 42109 TIP3 5948 TIP3 H1 HT 0.417000 1.00800 0 + 42110 TIP3 5948 TIP3 H2 HT 0.417000 1.00800 0 + 42111 TIP3 5949 TIP3 OH2 OT -0.834000 15.9994 0 + 42112 TIP3 5949 TIP3 H1 HT 0.417000 1.00800 0 + 42113 TIP3 5949 TIP3 H2 HT 0.417000 1.00800 0 + 42114 TIP3 5950 TIP3 OH2 OT -0.834000 15.9994 0 + 42115 TIP3 5950 TIP3 H1 HT 0.417000 1.00800 0 + 42116 TIP3 5950 TIP3 H2 HT 0.417000 1.00800 0 + 42117 TIP3 5951 TIP3 OH2 OT -0.834000 15.9994 0 + 42118 TIP3 5951 TIP3 H1 HT 0.417000 1.00800 0 + 42119 TIP3 5951 TIP3 H2 HT 0.417000 1.00800 0 + 42120 TIP3 5952 TIP3 OH2 OT -0.834000 15.9994 0 + 42121 TIP3 5952 TIP3 H1 HT 0.417000 1.00800 0 + 42122 TIP3 5952 TIP3 H2 HT 0.417000 1.00800 0 + 42123 TIP3 5953 TIP3 OH2 OT -0.834000 15.9994 0 + 42124 TIP3 5953 TIP3 H1 HT 0.417000 1.00800 0 + 42125 TIP3 5953 TIP3 H2 HT 0.417000 1.00800 0 + 42126 TIP3 5954 TIP3 OH2 OT -0.834000 15.9994 0 + 42127 TIP3 5954 TIP3 H1 HT 0.417000 1.00800 0 + 42128 TIP3 5954 TIP3 H2 HT 0.417000 1.00800 0 + 42129 TIP3 5955 TIP3 OH2 OT -0.834000 15.9994 0 + 42130 TIP3 5955 TIP3 H1 HT 0.417000 1.00800 0 + 42131 TIP3 5955 TIP3 H2 HT 0.417000 1.00800 0 + 42132 TIP3 5956 TIP3 OH2 OT -0.834000 15.9994 0 + 42133 TIP3 5956 TIP3 H1 HT 0.417000 1.00800 0 + 42134 TIP3 5956 TIP3 H2 HT 0.417000 1.00800 0 + 42135 TIP3 5957 TIP3 OH2 OT -0.834000 15.9994 0 + 42136 TIP3 5957 TIP3 H1 HT 0.417000 1.00800 0 + 42137 TIP3 5957 TIP3 H2 HT 0.417000 1.00800 0 + 42138 TIP3 5958 TIP3 OH2 OT -0.834000 15.9994 0 + 42139 TIP3 5958 TIP3 H1 HT 0.417000 1.00800 0 + 42140 TIP3 5958 TIP3 H2 HT 0.417000 1.00800 0 + 42141 TIP3 5959 TIP3 OH2 OT -0.834000 15.9994 0 + 42142 TIP3 5959 TIP3 H1 HT 0.417000 1.00800 0 + 42143 TIP3 5959 TIP3 H2 HT 0.417000 1.00800 0 + 42144 TIP3 5960 TIP3 OH2 OT -0.834000 15.9994 0 + 42145 TIP3 5960 TIP3 H1 HT 0.417000 1.00800 0 + 42146 TIP3 5960 TIP3 H2 HT 0.417000 1.00800 0 + 42147 TIP3 5961 TIP3 OH2 OT -0.834000 15.9994 0 + 42148 TIP3 5961 TIP3 H1 HT 0.417000 1.00800 0 + 42149 TIP3 5961 TIP3 H2 HT 0.417000 1.00800 0 + 42150 TIP3 5962 TIP3 OH2 OT -0.834000 15.9994 0 + 42151 TIP3 5962 TIP3 H1 HT 0.417000 1.00800 0 + 42152 TIP3 5962 TIP3 H2 HT 0.417000 1.00800 0 + 42153 TIP3 5963 TIP3 OH2 OT -0.834000 15.9994 0 + 42154 TIP3 5963 TIP3 H1 HT 0.417000 1.00800 0 + 42155 TIP3 5963 TIP3 H2 HT 0.417000 1.00800 0 + 42156 TIP3 5964 TIP3 OH2 OT -0.834000 15.9994 0 + 42157 TIP3 5964 TIP3 H1 HT 0.417000 1.00800 0 + 42158 TIP3 5964 TIP3 H2 HT 0.417000 1.00800 0 + 42159 TIP3 5965 TIP3 OH2 OT -0.834000 15.9994 0 + 42160 TIP3 5965 TIP3 H1 HT 0.417000 1.00800 0 + 42161 TIP3 5965 TIP3 H2 HT 0.417000 1.00800 0 + 42162 TIP3 5966 TIP3 OH2 OT -0.834000 15.9994 0 + 42163 TIP3 5966 TIP3 H1 HT 0.417000 1.00800 0 + 42164 TIP3 5966 TIP3 H2 HT 0.417000 1.00800 0 + 42165 TIP3 5967 TIP3 OH2 OT -0.834000 15.9994 0 + 42166 TIP3 5967 TIP3 H1 HT 0.417000 1.00800 0 + 42167 TIP3 5967 TIP3 H2 HT 0.417000 1.00800 0 + 42168 TIP3 5968 TIP3 OH2 OT -0.834000 15.9994 0 + 42169 TIP3 5968 TIP3 H1 HT 0.417000 1.00800 0 + 42170 TIP3 5968 TIP3 H2 HT 0.417000 1.00800 0 + 42171 TIP3 5969 TIP3 OH2 OT -0.834000 15.9994 0 + 42172 TIP3 5969 TIP3 H1 HT 0.417000 1.00800 0 + 42173 TIP3 5969 TIP3 H2 HT 0.417000 1.00800 0 + 42174 TIP3 5970 TIP3 OH2 OT -0.834000 15.9994 0 + 42175 TIP3 5970 TIP3 H1 HT 0.417000 1.00800 0 + 42176 TIP3 5970 TIP3 H2 HT 0.417000 1.00800 0 + 42177 TIP3 5971 TIP3 OH2 OT -0.834000 15.9994 0 + 42178 TIP3 5971 TIP3 H1 HT 0.417000 1.00800 0 + 42179 TIP3 5971 TIP3 H2 HT 0.417000 1.00800 0 + 42180 TIP3 5972 TIP3 OH2 OT -0.834000 15.9994 0 + 42181 TIP3 5972 TIP3 H1 HT 0.417000 1.00800 0 + 42182 TIP3 5972 TIP3 H2 HT 0.417000 1.00800 0 + 42183 TIP3 5973 TIP3 OH2 OT -0.834000 15.9994 0 + 42184 TIP3 5973 TIP3 H1 HT 0.417000 1.00800 0 + 42185 TIP3 5973 TIP3 H2 HT 0.417000 1.00800 0 + 42186 TIP3 5974 TIP3 OH2 OT -0.834000 15.9994 0 + 42187 TIP3 5974 TIP3 H1 HT 0.417000 1.00800 0 + 42188 TIP3 5974 TIP3 H2 HT 0.417000 1.00800 0 + 42189 TIP3 5975 TIP3 OH2 OT -0.834000 15.9994 0 + 42190 TIP3 5975 TIP3 H1 HT 0.417000 1.00800 0 + 42191 TIP3 5975 TIP3 H2 HT 0.417000 1.00800 0 + 42192 TIP3 5976 TIP3 OH2 OT -0.834000 15.9994 0 + 42193 TIP3 5976 TIP3 H1 HT 0.417000 1.00800 0 + 42194 TIP3 5976 TIP3 H2 HT 0.417000 1.00800 0 + 42195 TIP3 5977 TIP3 OH2 OT -0.834000 15.9994 0 + 42196 TIP3 5977 TIP3 H1 HT 0.417000 1.00800 0 + 42197 TIP3 5977 TIP3 H2 HT 0.417000 1.00800 0 + 42198 TIP3 5978 TIP3 OH2 OT -0.834000 15.9994 0 + 42199 TIP3 5978 TIP3 H1 HT 0.417000 1.00800 0 + 42200 TIP3 5978 TIP3 H2 HT 0.417000 1.00800 0 + 42201 TIP3 5979 TIP3 OH2 OT -0.834000 15.9994 0 + 42202 TIP3 5979 TIP3 H1 HT 0.417000 1.00800 0 + 42203 TIP3 5979 TIP3 H2 HT 0.417000 1.00800 0 + 42204 TIP3 5980 TIP3 OH2 OT -0.834000 15.9994 0 + 42205 TIP3 5980 TIP3 H1 HT 0.417000 1.00800 0 + 42206 TIP3 5980 TIP3 H2 HT 0.417000 1.00800 0 + 42207 TIP3 5981 TIP3 OH2 OT -0.834000 15.9994 0 + 42208 TIP3 5981 TIP3 H1 HT 0.417000 1.00800 0 + 42209 TIP3 5981 TIP3 H2 HT 0.417000 1.00800 0 + 42210 TIP3 5982 TIP3 OH2 OT -0.834000 15.9994 0 + 42211 TIP3 5982 TIP3 H1 HT 0.417000 1.00800 0 + 42212 TIP3 5982 TIP3 H2 HT 0.417000 1.00800 0 + 42213 TIP3 5983 TIP3 OH2 OT -0.834000 15.9994 0 + 42214 TIP3 5983 TIP3 H1 HT 0.417000 1.00800 0 + 42215 TIP3 5983 TIP3 H2 HT 0.417000 1.00800 0 + 42216 TIP3 5984 TIP3 OH2 OT -0.834000 15.9994 0 + 42217 TIP3 5984 TIP3 H1 HT 0.417000 1.00800 0 + 42218 TIP3 5984 TIP3 H2 HT 0.417000 1.00800 0 + 42219 TIP3 5985 TIP3 OH2 OT -0.834000 15.9994 0 + 42220 TIP3 5985 TIP3 H1 HT 0.417000 1.00800 0 + 42221 TIP3 5985 TIP3 H2 HT 0.417000 1.00800 0 + 42222 TIP3 5986 TIP3 OH2 OT -0.834000 15.9994 0 + 42223 TIP3 5986 TIP3 H1 HT 0.417000 1.00800 0 + 42224 TIP3 5986 TIP3 H2 HT 0.417000 1.00800 0 + 42225 TIP3 5987 TIP3 OH2 OT -0.834000 15.9994 0 + 42226 TIP3 5987 TIP3 H1 HT 0.417000 1.00800 0 + 42227 TIP3 5987 TIP3 H2 HT 0.417000 1.00800 0 + 42228 TIP3 5988 TIP3 OH2 OT -0.834000 15.9994 0 + 42229 TIP3 5988 TIP3 H1 HT 0.417000 1.00800 0 + 42230 TIP3 5988 TIP3 H2 HT 0.417000 1.00800 0 + 42231 TIP3 5989 TIP3 OH2 OT -0.834000 15.9994 0 + 42232 TIP3 5989 TIP3 H1 HT 0.417000 1.00800 0 + 42233 TIP3 5989 TIP3 H2 HT 0.417000 1.00800 0 + 42234 TIP3 5990 TIP3 OH2 OT -0.834000 15.9994 0 + 42235 TIP3 5990 TIP3 H1 HT 0.417000 1.00800 0 + 42236 TIP3 5990 TIP3 H2 HT 0.417000 1.00800 0 + 42237 TIP3 5991 TIP3 OH2 OT -0.834000 15.9994 0 + 42238 TIP3 5991 TIP3 H1 HT 0.417000 1.00800 0 + 42239 TIP3 5991 TIP3 H2 HT 0.417000 1.00800 0 + 42240 TIP3 5992 TIP3 OH2 OT -0.834000 15.9994 0 + 42241 TIP3 5992 TIP3 H1 HT 0.417000 1.00800 0 + 42242 TIP3 5992 TIP3 H2 HT 0.417000 1.00800 0 + 42243 TIP3 5993 TIP3 OH2 OT -0.834000 15.9994 0 + 42244 TIP3 5993 TIP3 H1 HT 0.417000 1.00800 0 + 42245 TIP3 5993 TIP3 H2 HT 0.417000 1.00800 0 + 42246 TIP3 5994 TIP3 OH2 OT -0.834000 15.9994 0 + 42247 TIP3 5994 TIP3 H1 HT 0.417000 1.00800 0 + 42248 TIP3 5994 TIP3 H2 HT 0.417000 1.00800 0 + 42249 TIP3 5995 TIP3 OH2 OT -0.834000 15.9994 0 + 42250 TIP3 5995 TIP3 H1 HT 0.417000 1.00800 0 + 42251 TIP3 5995 TIP3 H2 HT 0.417000 1.00800 0 + 42252 TIP3 5996 TIP3 OH2 OT -0.834000 15.9994 0 + 42253 TIP3 5996 TIP3 H1 HT 0.417000 1.00800 0 + 42254 TIP3 5996 TIP3 H2 HT 0.417000 1.00800 0 + 42255 TIP3 5997 TIP3 OH2 OT -0.834000 15.9994 0 + 42256 TIP3 5997 TIP3 H1 HT 0.417000 1.00800 0 + 42257 TIP3 5997 TIP3 H2 HT 0.417000 1.00800 0 + 42258 TIP3 5998 TIP3 OH2 OT -0.834000 15.9994 0 + 42259 TIP3 5998 TIP3 H1 HT 0.417000 1.00800 0 + 42260 TIP3 5998 TIP3 H2 HT 0.417000 1.00800 0 + 42261 TIP3 5999 TIP3 OH2 OT -0.834000 15.9994 0 + 42262 TIP3 5999 TIP3 H1 HT 0.417000 1.00800 0 + 42263 TIP3 5999 TIP3 H2 HT 0.417000 1.00800 0 + 42264 TIP3 6000 TIP3 OH2 OT -0.834000 15.9994 0 + 42265 TIP3 6000 TIP3 H1 HT 0.417000 1.00800 0 + 42266 TIP3 6000 TIP3 H2 HT 0.417000 1.00800 0 + 42267 TIP3 6001 TIP3 OH2 OT -0.834000 15.9994 0 + 42268 TIP3 6001 TIP3 H1 HT 0.417000 1.00800 0 + 42269 TIP3 6001 TIP3 H2 HT 0.417000 1.00800 0 + 42270 TIP3 6002 TIP3 OH2 OT -0.834000 15.9994 0 + 42271 TIP3 6002 TIP3 H1 HT 0.417000 1.00800 0 + 42272 TIP3 6002 TIP3 H2 HT 0.417000 1.00800 0 + 42273 TIP3 6003 TIP3 OH2 OT -0.834000 15.9994 0 + 42274 TIP3 6003 TIP3 H1 HT 0.417000 1.00800 0 + 42275 TIP3 6003 TIP3 H2 HT 0.417000 1.00800 0 + 42276 TIP3 6004 TIP3 OH2 OT -0.834000 15.9994 0 + 42277 TIP3 6004 TIP3 H1 HT 0.417000 1.00800 0 + 42278 TIP3 6004 TIP3 H2 HT 0.417000 1.00800 0 + 42279 TIP3 6005 TIP3 OH2 OT -0.834000 15.9994 0 + 42280 TIP3 6005 TIP3 H1 HT 0.417000 1.00800 0 + 42281 TIP3 6005 TIP3 H2 HT 0.417000 1.00800 0 + 42282 TIP3 6006 TIP3 OH2 OT -0.834000 15.9994 0 + 42283 TIP3 6006 TIP3 H1 HT 0.417000 1.00800 0 + 42284 TIP3 6006 TIP3 H2 HT 0.417000 1.00800 0 + 42285 TIP3 6007 TIP3 OH2 OT -0.834000 15.9994 0 + 42286 TIP3 6007 TIP3 H1 HT 0.417000 1.00800 0 + 42287 TIP3 6007 TIP3 H2 HT 0.417000 1.00800 0 + 42288 TIP3 6008 TIP3 OH2 OT -0.834000 15.9994 0 + 42289 TIP3 6008 TIP3 H1 HT 0.417000 1.00800 0 + 42290 TIP3 6008 TIP3 H2 HT 0.417000 1.00800 0 + 42291 TIP3 6009 TIP3 OH2 OT -0.834000 15.9994 0 + 42292 TIP3 6009 TIP3 H1 HT 0.417000 1.00800 0 + 42293 TIP3 6009 TIP3 H2 HT 0.417000 1.00800 0 + 42294 TIP3 6010 TIP3 OH2 OT -0.834000 15.9994 0 + 42295 TIP3 6010 TIP3 H1 HT 0.417000 1.00800 0 + 42296 TIP3 6010 TIP3 H2 HT 0.417000 1.00800 0 + 42297 TIP3 6011 TIP3 OH2 OT -0.834000 15.9994 0 + 42298 TIP3 6011 TIP3 H1 HT 0.417000 1.00800 0 + 42299 TIP3 6011 TIP3 H2 HT 0.417000 1.00800 0 + 42300 TIP3 6012 TIP3 OH2 OT -0.834000 15.9994 0 + 42301 TIP3 6012 TIP3 H1 HT 0.417000 1.00800 0 + 42302 TIP3 6012 TIP3 H2 HT 0.417000 1.00800 0 + 42303 TIP3 6013 TIP3 OH2 OT -0.834000 15.9994 0 + 42304 TIP3 6013 TIP3 H1 HT 0.417000 1.00800 0 + 42305 TIP3 6013 TIP3 H2 HT 0.417000 1.00800 0 + 42306 TIP3 6014 TIP3 OH2 OT -0.834000 15.9994 0 + 42307 TIP3 6014 TIP3 H1 HT 0.417000 1.00800 0 + 42308 TIP3 6014 TIP3 H2 HT 0.417000 1.00800 0 + 42309 TIP3 6015 TIP3 OH2 OT -0.834000 15.9994 0 + 42310 TIP3 6015 TIP3 H1 HT 0.417000 1.00800 0 + 42311 TIP3 6015 TIP3 H2 HT 0.417000 1.00800 0 + 42312 TIP3 6016 TIP3 OH2 OT -0.834000 15.9994 0 + 42313 TIP3 6016 TIP3 H1 HT 0.417000 1.00800 0 + 42314 TIP3 6016 TIP3 H2 HT 0.417000 1.00800 0 + 42315 TIP3 6017 TIP3 OH2 OT -0.834000 15.9994 0 + 42316 TIP3 6017 TIP3 H1 HT 0.417000 1.00800 0 + 42317 TIP3 6017 TIP3 H2 HT 0.417000 1.00800 0 + 42318 TIP3 6018 TIP3 OH2 OT -0.834000 15.9994 0 + 42319 TIP3 6018 TIP3 H1 HT 0.417000 1.00800 0 + 42320 TIP3 6018 TIP3 H2 HT 0.417000 1.00800 0 + 42321 TIP3 6019 TIP3 OH2 OT -0.834000 15.9994 0 + 42322 TIP3 6019 TIP3 H1 HT 0.417000 1.00800 0 + 42323 TIP3 6019 TIP3 H2 HT 0.417000 1.00800 0 + 42324 TIP3 6020 TIP3 OH2 OT -0.834000 15.9994 0 + 42325 TIP3 6020 TIP3 H1 HT 0.417000 1.00800 0 + 42326 TIP3 6020 TIP3 H2 HT 0.417000 1.00800 0 + 42327 TIP3 6021 TIP3 OH2 OT -0.834000 15.9994 0 + 42328 TIP3 6021 TIP3 H1 HT 0.417000 1.00800 0 + 42329 TIP3 6021 TIP3 H2 HT 0.417000 1.00800 0 + 42330 TIP3 6022 TIP3 OH2 OT -0.834000 15.9994 0 + 42331 TIP3 6022 TIP3 H1 HT 0.417000 1.00800 0 + 42332 TIP3 6022 TIP3 H2 HT 0.417000 1.00800 0 + 42333 TIP3 6023 TIP3 OH2 OT -0.834000 15.9994 0 + 42334 TIP3 6023 TIP3 H1 HT 0.417000 1.00800 0 + 42335 TIP3 6023 TIP3 H2 HT 0.417000 1.00800 0 + 42336 TIP3 6024 TIP3 OH2 OT -0.834000 15.9994 0 + 42337 TIP3 6024 TIP3 H1 HT 0.417000 1.00800 0 + 42338 TIP3 6024 TIP3 H2 HT 0.417000 1.00800 0 + 42339 TIP3 6025 TIP3 OH2 OT -0.834000 15.9994 0 + 42340 TIP3 6025 TIP3 H1 HT 0.417000 1.00800 0 + 42341 TIP3 6025 TIP3 H2 HT 0.417000 1.00800 0 + 42342 TIP3 6026 TIP3 OH2 OT -0.834000 15.9994 0 + 42343 TIP3 6026 TIP3 H1 HT 0.417000 1.00800 0 + 42344 TIP3 6026 TIP3 H2 HT 0.417000 1.00800 0 + 42345 TIP3 6027 TIP3 OH2 OT -0.834000 15.9994 0 + 42346 TIP3 6027 TIP3 H1 HT 0.417000 1.00800 0 + 42347 TIP3 6027 TIP3 H2 HT 0.417000 1.00800 0 + 42348 TIP3 6028 TIP3 OH2 OT -0.834000 15.9994 0 + 42349 TIP3 6028 TIP3 H1 HT 0.417000 1.00800 0 + 42350 TIP3 6028 TIP3 H2 HT 0.417000 1.00800 0 + 42351 TIP3 6029 TIP3 OH2 OT -0.834000 15.9994 0 + 42352 TIP3 6029 TIP3 H1 HT 0.417000 1.00800 0 + 42353 TIP3 6029 TIP3 H2 HT 0.417000 1.00800 0 + 42354 TIP3 6030 TIP3 OH2 OT -0.834000 15.9994 0 + 42355 TIP3 6030 TIP3 H1 HT 0.417000 1.00800 0 + 42356 TIP3 6030 TIP3 H2 HT 0.417000 1.00800 0 + 42357 TIP3 6031 TIP3 OH2 OT -0.834000 15.9994 0 + 42358 TIP3 6031 TIP3 H1 HT 0.417000 1.00800 0 + 42359 TIP3 6031 TIP3 H2 HT 0.417000 1.00800 0 + 42360 TIP3 6032 TIP3 OH2 OT -0.834000 15.9994 0 + 42361 TIP3 6032 TIP3 H1 HT 0.417000 1.00800 0 + 42362 TIP3 6032 TIP3 H2 HT 0.417000 1.00800 0 + 42363 TIP3 6033 TIP3 OH2 OT -0.834000 15.9994 0 + 42364 TIP3 6033 TIP3 H1 HT 0.417000 1.00800 0 + 42365 TIP3 6033 TIP3 H2 HT 0.417000 1.00800 0 + 42366 TIP3 6034 TIP3 OH2 OT -0.834000 15.9994 0 + 42367 TIP3 6034 TIP3 H1 HT 0.417000 1.00800 0 + 42368 TIP3 6034 TIP3 H2 HT 0.417000 1.00800 0 + 42369 TIP3 6035 TIP3 OH2 OT -0.834000 15.9994 0 + 42370 TIP3 6035 TIP3 H1 HT 0.417000 1.00800 0 + 42371 TIP3 6035 TIP3 H2 HT 0.417000 1.00800 0 + 42372 TIP3 6036 TIP3 OH2 OT -0.834000 15.9994 0 + 42373 TIP3 6036 TIP3 H1 HT 0.417000 1.00800 0 + 42374 TIP3 6036 TIP3 H2 HT 0.417000 1.00800 0 + 42375 TIP3 6037 TIP3 OH2 OT -0.834000 15.9994 0 + 42376 TIP3 6037 TIP3 H1 HT 0.417000 1.00800 0 + 42377 TIP3 6037 TIP3 H2 HT 0.417000 1.00800 0 + 42378 TIP3 6038 TIP3 OH2 OT -0.834000 15.9994 0 + 42379 TIP3 6038 TIP3 H1 HT 0.417000 1.00800 0 + 42380 TIP3 6038 TIP3 H2 HT 0.417000 1.00800 0 + 42381 TIP3 6039 TIP3 OH2 OT -0.834000 15.9994 0 + 42382 TIP3 6039 TIP3 H1 HT 0.417000 1.00800 0 + 42383 TIP3 6039 TIP3 H2 HT 0.417000 1.00800 0 + 42384 TIP3 6040 TIP3 OH2 OT -0.834000 15.9994 0 + 42385 TIP3 6040 TIP3 H1 HT 0.417000 1.00800 0 + 42386 TIP3 6040 TIP3 H2 HT 0.417000 1.00800 0 + 42387 TIP3 6041 TIP3 OH2 OT -0.834000 15.9994 0 + 42388 TIP3 6041 TIP3 H1 HT 0.417000 1.00800 0 + 42389 TIP3 6041 TIP3 H2 HT 0.417000 1.00800 0 + 42390 TIP3 6042 TIP3 OH2 OT -0.834000 15.9994 0 + 42391 TIP3 6042 TIP3 H1 HT 0.417000 1.00800 0 + 42392 TIP3 6042 TIP3 H2 HT 0.417000 1.00800 0 + 42393 TIP3 6043 TIP3 OH2 OT -0.834000 15.9994 0 + 42394 TIP3 6043 TIP3 H1 HT 0.417000 1.00800 0 + 42395 TIP3 6043 TIP3 H2 HT 0.417000 1.00800 0 + 42396 TIP3 6044 TIP3 OH2 OT -0.834000 15.9994 0 + 42397 TIP3 6044 TIP3 H1 HT 0.417000 1.00800 0 + 42398 TIP3 6044 TIP3 H2 HT 0.417000 1.00800 0 + 42399 TIP3 6045 TIP3 OH2 OT -0.834000 15.9994 0 + 42400 TIP3 6045 TIP3 H1 HT 0.417000 1.00800 0 + 42401 TIP3 6045 TIP3 H2 HT 0.417000 1.00800 0 + 42402 TIP3 6046 TIP3 OH2 OT -0.834000 15.9994 0 + 42403 TIP3 6046 TIP3 H1 HT 0.417000 1.00800 0 + 42404 TIP3 6046 TIP3 H2 HT 0.417000 1.00800 0 + 42405 TIP3 6047 TIP3 OH2 OT -0.834000 15.9994 0 + 42406 TIP3 6047 TIP3 H1 HT 0.417000 1.00800 0 + 42407 TIP3 6047 TIP3 H2 HT 0.417000 1.00800 0 + 42408 TIP3 6048 TIP3 OH2 OT -0.834000 15.9994 0 + 42409 TIP3 6048 TIP3 H1 HT 0.417000 1.00800 0 + 42410 TIP3 6048 TIP3 H2 HT 0.417000 1.00800 0 + 42411 TIP3 6049 TIP3 OH2 OT -0.834000 15.9994 0 + 42412 TIP3 6049 TIP3 H1 HT 0.417000 1.00800 0 + 42413 TIP3 6049 TIP3 H2 HT 0.417000 1.00800 0 + 42414 TIP3 6050 TIP3 OH2 OT -0.834000 15.9994 0 + 42415 TIP3 6050 TIP3 H1 HT 0.417000 1.00800 0 + 42416 TIP3 6050 TIP3 H2 HT 0.417000 1.00800 0 + 42417 TIP3 6051 TIP3 OH2 OT -0.834000 15.9994 0 + 42418 TIP3 6051 TIP3 H1 HT 0.417000 1.00800 0 + 42419 TIP3 6051 TIP3 H2 HT 0.417000 1.00800 0 + 42420 TIP3 6052 TIP3 OH2 OT -0.834000 15.9994 0 + 42421 TIP3 6052 TIP3 H1 HT 0.417000 1.00800 0 + 42422 TIP3 6052 TIP3 H2 HT 0.417000 1.00800 0 + 42423 TIP3 6053 TIP3 OH2 OT -0.834000 15.9994 0 + 42424 TIP3 6053 TIP3 H1 HT 0.417000 1.00800 0 + 42425 TIP3 6053 TIP3 H2 HT 0.417000 1.00800 0 + 42426 TIP3 6054 TIP3 OH2 OT -0.834000 15.9994 0 + 42427 TIP3 6054 TIP3 H1 HT 0.417000 1.00800 0 + 42428 TIP3 6054 TIP3 H2 HT 0.417000 1.00800 0 + 42429 TIP3 6055 TIP3 OH2 OT -0.834000 15.9994 0 + 42430 TIP3 6055 TIP3 H1 HT 0.417000 1.00800 0 + 42431 TIP3 6055 TIP3 H2 HT 0.417000 1.00800 0 + 42432 TIP3 6056 TIP3 OH2 OT -0.834000 15.9994 0 + 42433 TIP3 6056 TIP3 H1 HT 0.417000 1.00800 0 + 42434 TIP3 6056 TIP3 H2 HT 0.417000 1.00800 0 + 42435 TIP3 6057 TIP3 OH2 OT -0.834000 15.9994 0 + 42436 TIP3 6057 TIP3 H1 HT 0.417000 1.00800 0 + 42437 TIP3 6057 TIP3 H2 HT 0.417000 1.00800 0 + 42438 TIP3 6058 TIP3 OH2 OT -0.834000 15.9994 0 + 42439 TIP3 6058 TIP3 H1 HT 0.417000 1.00800 0 + 42440 TIP3 6058 TIP3 H2 HT 0.417000 1.00800 0 + 42441 TIP3 6059 TIP3 OH2 OT -0.834000 15.9994 0 + 42442 TIP3 6059 TIP3 H1 HT 0.417000 1.00800 0 + 42443 TIP3 6059 TIP3 H2 HT 0.417000 1.00800 0 + 42444 TIP3 6060 TIP3 OH2 OT -0.834000 15.9994 0 + 42445 TIP3 6060 TIP3 H1 HT 0.417000 1.00800 0 + 42446 TIP3 6060 TIP3 H2 HT 0.417000 1.00800 0 + 42447 TIP3 6061 TIP3 OH2 OT -0.834000 15.9994 0 + 42448 TIP3 6061 TIP3 H1 HT 0.417000 1.00800 0 + 42449 TIP3 6061 TIP3 H2 HT 0.417000 1.00800 0 + 42450 TIP3 6062 TIP3 OH2 OT -0.834000 15.9994 0 + 42451 TIP3 6062 TIP3 H1 HT 0.417000 1.00800 0 + 42452 TIP3 6062 TIP3 H2 HT 0.417000 1.00800 0 + 42453 TIP3 6063 TIP3 OH2 OT -0.834000 15.9994 0 + 42454 TIP3 6063 TIP3 H1 HT 0.417000 1.00800 0 + 42455 TIP3 6063 TIP3 H2 HT 0.417000 1.00800 0 + 42456 TIP3 6064 TIP3 OH2 OT -0.834000 15.9994 0 + 42457 TIP3 6064 TIP3 H1 HT 0.417000 1.00800 0 + 42458 TIP3 6064 TIP3 H2 HT 0.417000 1.00800 0 + 42459 TIP3 6065 TIP3 OH2 OT -0.834000 15.9994 0 + 42460 TIP3 6065 TIP3 H1 HT 0.417000 1.00800 0 + 42461 TIP3 6065 TIP3 H2 HT 0.417000 1.00800 0 + 42462 TIP3 6066 TIP3 OH2 OT -0.834000 15.9994 0 + 42463 TIP3 6066 TIP3 H1 HT 0.417000 1.00800 0 + 42464 TIP3 6066 TIP3 H2 HT 0.417000 1.00800 0 + 42465 TIP3 6067 TIP3 OH2 OT -0.834000 15.9994 0 + 42466 TIP3 6067 TIP3 H1 HT 0.417000 1.00800 0 + 42467 TIP3 6067 TIP3 H2 HT 0.417000 1.00800 0 + 42468 TIP3 6068 TIP3 OH2 OT -0.834000 15.9994 0 + 42469 TIP3 6068 TIP3 H1 HT 0.417000 1.00800 0 + 42470 TIP3 6068 TIP3 H2 HT 0.417000 1.00800 0 + 42471 TIP3 6069 TIP3 OH2 OT -0.834000 15.9994 0 + 42472 TIP3 6069 TIP3 H1 HT 0.417000 1.00800 0 + 42473 TIP3 6069 TIP3 H2 HT 0.417000 1.00800 0 + 42474 TIP3 6070 TIP3 OH2 OT -0.834000 15.9994 0 + 42475 TIP3 6070 TIP3 H1 HT 0.417000 1.00800 0 + 42476 TIP3 6070 TIP3 H2 HT 0.417000 1.00800 0 + 42477 TIP3 6071 TIP3 OH2 OT -0.834000 15.9994 0 + 42478 TIP3 6071 TIP3 H1 HT 0.417000 1.00800 0 + 42479 TIP3 6071 TIP3 H2 HT 0.417000 1.00800 0 + 42480 TIP3 6072 TIP3 OH2 OT -0.834000 15.9994 0 + 42481 TIP3 6072 TIP3 H1 HT 0.417000 1.00800 0 + 42482 TIP3 6072 TIP3 H2 HT 0.417000 1.00800 0 + 42483 TIP3 6073 TIP3 OH2 OT -0.834000 15.9994 0 + 42484 TIP3 6073 TIP3 H1 HT 0.417000 1.00800 0 + 42485 TIP3 6073 TIP3 H2 HT 0.417000 1.00800 0 + 42486 TIP3 6074 TIP3 OH2 OT -0.834000 15.9994 0 + 42487 TIP3 6074 TIP3 H1 HT 0.417000 1.00800 0 + 42488 TIP3 6074 TIP3 H2 HT 0.417000 1.00800 0 + 42489 TIP3 6075 TIP3 OH2 OT -0.834000 15.9994 0 + 42490 TIP3 6075 TIP3 H1 HT 0.417000 1.00800 0 + 42491 TIP3 6075 TIP3 H2 HT 0.417000 1.00800 0 + 42492 TIP3 6076 TIP3 OH2 OT -0.834000 15.9994 0 + 42493 TIP3 6076 TIP3 H1 HT 0.417000 1.00800 0 + 42494 TIP3 6076 TIP3 H2 HT 0.417000 1.00800 0 + 42495 TIP3 6077 TIP3 OH2 OT -0.834000 15.9994 0 + 42496 TIP3 6077 TIP3 H1 HT 0.417000 1.00800 0 + 42497 TIP3 6077 TIP3 H2 HT 0.417000 1.00800 0 + 42498 TIP3 6078 TIP3 OH2 OT -0.834000 15.9994 0 + 42499 TIP3 6078 TIP3 H1 HT 0.417000 1.00800 0 + 42500 TIP3 6078 TIP3 H2 HT 0.417000 1.00800 0 + 42501 TIP3 6079 TIP3 OH2 OT -0.834000 15.9994 0 + 42502 TIP3 6079 TIP3 H1 HT 0.417000 1.00800 0 + 42503 TIP3 6079 TIP3 H2 HT 0.417000 1.00800 0 + 42504 TIP3 6080 TIP3 OH2 OT -0.834000 15.9994 0 + 42505 TIP3 6080 TIP3 H1 HT 0.417000 1.00800 0 + 42506 TIP3 6080 TIP3 H2 HT 0.417000 1.00800 0 + 42507 TIP3 6081 TIP3 OH2 OT -0.834000 15.9994 0 + 42508 TIP3 6081 TIP3 H1 HT 0.417000 1.00800 0 + 42509 TIP3 6081 TIP3 H2 HT 0.417000 1.00800 0 + 42510 TIP3 6082 TIP3 OH2 OT -0.834000 15.9994 0 + 42511 TIP3 6082 TIP3 H1 HT 0.417000 1.00800 0 + 42512 TIP3 6082 TIP3 H2 HT 0.417000 1.00800 0 + 42513 TIP3 6083 TIP3 OH2 OT -0.834000 15.9994 0 + 42514 TIP3 6083 TIP3 H1 HT 0.417000 1.00800 0 + 42515 TIP3 6083 TIP3 H2 HT 0.417000 1.00800 0 + 42516 TIP3 6084 TIP3 OH2 OT -0.834000 15.9994 0 + 42517 TIP3 6084 TIP3 H1 HT 0.417000 1.00800 0 + 42518 TIP3 6084 TIP3 H2 HT 0.417000 1.00800 0 + 42519 TIP3 6085 TIP3 OH2 OT -0.834000 15.9994 0 + 42520 TIP3 6085 TIP3 H1 HT 0.417000 1.00800 0 + 42521 TIP3 6085 TIP3 H2 HT 0.417000 1.00800 0 + 42522 TIP3 6086 TIP3 OH2 OT -0.834000 15.9994 0 + 42523 TIP3 6086 TIP3 H1 HT 0.417000 1.00800 0 + 42524 TIP3 6086 TIP3 H2 HT 0.417000 1.00800 0 + 42525 TIP3 6087 TIP3 OH2 OT -0.834000 15.9994 0 + 42526 TIP3 6087 TIP3 H1 HT 0.417000 1.00800 0 + 42527 TIP3 6087 TIP3 H2 HT 0.417000 1.00800 0 + 42528 TIP3 6088 TIP3 OH2 OT -0.834000 15.9994 0 + 42529 TIP3 6088 TIP3 H1 HT 0.417000 1.00800 0 + 42530 TIP3 6088 TIP3 H2 HT 0.417000 1.00800 0 + 42531 TIP3 6089 TIP3 OH2 OT -0.834000 15.9994 0 + 42532 TIP3 6089 TIP3 H1 HT 0.417000 1.00800 0 + 42533 TIP3 6089 TIP3 H2 HT 0.417000 1.00800 0 + 42534 TIP3 6090 TIP3 OH2 OT -0.834000 15.9994 0 + 42535 TIP3 6090 TIP3 H1 HT 0.417000 1.00800 0 + 42536 TIP3 6090 TIP3 H2 HT 0.417000 1.00800 0 + 42537 TIP3 6091 TIP3 OH2 OT -0.834000 15.9994 0 + 42538 TIP3 6091 TIP3 H1 HT 0.417000 1.00800 0 + 42539 TIP3 6091 TIP3 H2 HT 0.417000 1.00800 0 + 42540 TIP3 6092 TIP3 OH2 OT -0.834000 15.9994 0 + 42541 TIP3 6092 TIP3 H1 HT 0.417000 1.00800 0 + 42542 TIP3 6092 TIP3 H2 HT 0.417000 1.00800 0 + 42543 TIP3 6093 TIP3 OH2 OT -0.834000 15.9994 0 + 42544 TIP3 6093 TIP3 H1 HT 0.417000 1.00800 0 + 42545 TIP3 6093 TIP3 H2 HT 0.417000 1.00800 0 + 42546 TIP3 6094 TIP3 OH2 OT -0.834000 15.9994 0 + 42547 TIP3 6094 TIP3 H1 HT 0.417000 1.00800 0 + 42548 TIP3 6094 TIP3 H2 HT 0.417000 1.00800 0 + 42549 TIP3 6095 TIP3 OH2 OT -0.834000 15.9994 0 + 42550 TIP3 6095 TIP3 H1 HT 0.417000 1.00800 0 + 42551 TIP3 6095 TIP3 H2 HT 0.417000 1.00800 0 + 42552 TIP3 6096 TIP3 OH2 OT -0.834000 15.9994 0 + 42553 TIP3 6096 TIP3 H1 HT 0.417000 1.00800 0 + 42554 TIP3 6096 TIP3 H2 HT 0.417000 1.00800 0 + 42555 TIP3 6097 TIP3 OH2 OT -0.834000 15.9994 0 + 42556 TIP3 6097 TIP3 H1 HT 0.417000 1.00800 0 + 42557 TIP3 6097 TIP3 H2 HT 0.417000 1.00800 0 + 42558 TIP3 6098 TIP3 OH2 OT -0.834000 15.9994 0 + 42559 TIP3 6098 TIP3 H1 HT 0.417000 1.00800 0 + 42560 TIP3 6098 TIP3 H2 HT 0.417000 1.00800 0 + 42561 TIP3 6099 TIP3 OH2 OT -0.834000 15.9994 0 + 42562 TIP3 6099 TIP3 H1 HT 0.417000 1.00800 0 + 42563 TIP3 6099 TIP3 H2 HT 0.417000 1.00800 0 + 42564 TIP3 6100 TIP3 OH2 OT -0.834000 15.9994 0 + 42565 TIP3 6100 TIP3 H1 HT 0.417000 1.00800 0 + 42566 TIP3 6100 TIP3 H2 HT 0.417000 1.00800 0 + 42567 TIP3 6101 TIP3 OH2 OT -0.834000 15.9994 0 + 42568 TIP3 6101 TIP3 H1 HT 0.417000 1.00800 0 + 42569 TIP3 6101 TIP3 H2 HT 0.417000 1.00800 0 + 42570 TIP3 6102 TIP3 OH2 OT -0.834000 15.9994 0 + 42571 TIP3 6102 TIP3 H1 HT 0.417000 1.00800 0 + 42572 TIP3 6102 TIP3 H2 HT 0.417000 1.00800 0 + 42573 TIP3 6103 TIP3 OH2 OT -0.834000 15.9994 0 + 42574 TIP3 6103 TIP3 H1 HT 0.417000 1.00800 0 + 42575 TIP3 6103 TIP3 H2 HT 0.417000 1.00800 0 + 42576 TIP3 6104 TIP3 OH2 OT -0.834000 15.9994 0 + 42577 TIP3 6104 TIP3 H1 HT 0.417000 1.00800 0 + 42578 TIP3 6104 TIP3 H2 HT 0.417000 1.00800 0 + 42579 TIP3 6105 TIP3 OH2 OT -0.834000 15.9994 0 + 42580 TIP3 6105 TIP3 H1 HT 0.417000 1.00800 0 + 42581 TIP3 6105 TIP3 H2 HT 0.417000 1.00800 0 + 42582 TIP3 6106 TIP3 OH2 OT -0.834000 15.9994 0 + 42583 TIP3 6106 TIP3 H1 HT 0.417000 1.00800 0 + 42584 TIP3 6106 TIP3 H2 HT 0.417000 1.00800 0 + 42585 TIP3 6107 TIP3 OH2 OT -0.834000 15.9994 0 + 42586 TIP3 6107 TIP3 H1 HT 0.417000 1.00800 0 + 42587 TIP3 6107 TIP3 H2 HT 0.417000 1.00800 0 + 42588 TIP3 6108 TIP3 OH2 OT -0.834000 15.9994 0 + 42589 TIP3 6108 TIP3 H1 HT 0.417000 1.00800 0 + 42590 TIP3 6108 TIP3 H2 HT 0.417000 1.00800 0 + 42591 TIP3 6109 TIP3 OH2 OT -0.834000 15.9994 0 + 42592 TIP3 6109 TIP3 H1 HT 0.417000 1.00800 0 + 42593 TIP3 6109 TIP3 H2 HT 0.417000 1.00800 0 + 42594 TIP3 6110 TIP3 OH2 OT -0.834000 15.9994 0 + 42595 TIP3 6110 TIP3 H1 HT 0.417000 1.00800 0 + 42596 TIP3 6110 TIP3 H2 HT 0.417000 1.00800 0 + 42597 TIP3 6111 TIP3 OH2 OT -0.834000 15.9994 0 + 42598 TIP3 6111 TIP3 H1 HT 0.417000 1.00800 0 + 42599 TIP3 6111 TIP3 H2 HT 0.417000 1.00800 0 + 42600 TIP3 6112 TIP3 OH2 OT -0.834000 15.9994 0 + 42601 TIP3 6112 TIP3 H1 HT 0.417000 1.00800 0 + 42602 TIP3 6112 TIP3 H2 HT 0.417000 1.00800 0 + 42603 TIP3 6113 TIP3 OH2 OT -0.834000 15.9994 0 + 42604 TIP3 6113 TIP3 H1 HT 0.417000 1.00800 0 + 42605 TIP3 6113 TIP3 H2 HT 0.417000 1.00800 0 + 42606 TIP3 6114 TIP3 OH2 OT -0.834000 15.9994 0 + 42607 TIP3 6114 TIP3 H1 HT 0.417000 1.00800 0 + 42608 TIP3 6114 TIP3 H2 HT 0.417000 1.00800 0 + 42609 TIP3 6115 TIP3 OH2 OT -0.834000 15.9994 0 + 42610 TIP3 6115 TIP3 H1 HT 0.417000 1.00800 0 + 42611 TIP3 6115 TIP3 H2 HT 0.417000 1.00800 0 + 42612 TIP3 6116 TIP3 OH2 OT -0.834000 15.9994 0 + 42613 TIP3 6116 TIP3 H1 HT 0.417000 1.00800 0 + 42614 TIP3 6116 TIP3 H2 HT 0.417000 1.00800 0 + 42615 TIP3 6117 TIP3 OH2 OT -0.834000 15.9994 0 + 42616 TIP3 6117 TIP3 H1 HT 0.417000 1.00800 0 + 42617 TIP3 6117 TIP3 H2 HT 0.417000 1.00800 0 + 42618 TIP3 6118 TIP3 OH2 OT -0.834000 15.9994 0 + 42619 TIP3 6118 TIP3 H1 HT 0.417000 1.00800 0 + 42620 TIP3 6118 TIP3 H2 HT 0.417000 1.00800 0 + 42621 TIP3 6119 TIP3 OH2 OT -0.834000 15.9994 0 + 42622 TIP3 6119 TIP3 H1 HT 0.417000 1.00800 0 + 42623 TIP3 6119 TIP3 H2 HT 0.417000 1.00800 0 + 42624 TIP3 6120 TIP3 OH2 OT -0.834000 15.9994 0 + 42625 TIP3 6120 TIP3 H1 HT 0.417000 1.00800 0 + 42626 TIP3 6120 TIP3 H2 HT 0.417000 1.00800 0 + 42627 TIP3 6121 TIP3 OH2 OT -0.834000 15.9994 0 + 42628 TIP3 6121 TIP3 H1 HT 0.417000 1.00800 0 + 42629 TIP3 6121 TIP3 H2 HT 0.417000 1.00800 0 + 42630 TIP3 6122 TIP3 OH2 OT -0.834000 15.9994 0 + 42631 TIP3 6122 TIP3 H1 HT 0.417000 1.00800 0 + 42632 TIP3 6122 TIP3 H2 HT 0.417000 1.00800 0 + 42633 TIP3 6123 TIP3 OH2 OT -0.834000 15.9994 0 + 42634 TIP3 6123 TIP3 H1 HT 0.417000 1.00800 0 + 42635 TIP3 6123 TIP3 H2 HT 0.417000 1.00800 0 + 42636 TIP3 6124 TIP3 OH2 OT -0.834000 15.9994 0 + 42637 TIP3 6124 TIP3 H1 HT 0.417000 1.00800 0 + 42638 TIP3 6124 TIP3 H2 HT 0.417000 1.00800 0 + 42639 TIP3 6125 TIP3 OH2 OT -0.834000 15.9994 0 + 42640 TIP3 6125 TIP3 H1 HT 0.417000 1.00800 0 + 42641 TIP3 6125 TIP3 H2 HT 0.417000 1.00800 0 + 42642 TIP3 6126 TIP3 OH2 OT -0.834000 15.9994 0 + 42643 TIP3 6126 TIP3 H1 HT 0.417000 1.00800 0 + 42644 TIP3 6126 TIP3 H2 HT 0.417000 1.00800 0 + 42645 TIP3 6127 TIP3 OH2 OT -0.834000 15.9994 0 + 42646 TIP3 6127 TIP3 H1 HT 0.417000 1.00800 0 + 42647 TIP3 6127 TIP3 H2 HT 0.417000 1.00800 0 + 42648 TIP3 6128 TIP3 OH2 OT -0.834000 15.9994 0 + 42649 TIP3 6128 TIP3 H1 HT 0.417000 1.00800 0 + 42650 TIP3 6128 TIP3 H2 HT 0.417000 1.00800 0 + 42651 TIP3 6129 TIP3 OH2 OT -0.834000 15.9994 0 + 42652 TIP3 6129 TIP3 H1 HT 0.417000 1.00800 0 + 42653 TIP3 6129 TIP3 H2 HT 0.417000 1.00800 0 + 42654 TIP3 6130 TIP3 OH2 OT -0.834000 15.9994 0 + 42655 TIP3 6130 TIP3 H1 HT 0.417000 1.00800 0 + 42656 TIP3 6130 TIP3 H2 HT 0.417000 1.00800 0 + 42657 TIP3 6131 TIP3 OH2 OT -0.834000 15.9994 0 + 42658 TIP3 6131 TIP3 H1 HT 0.417000 1.00800 0 + 42659 TIP3 6131 TIP3 H2 HT 0.417000 1.00800 0 + 42660 TIP3 6132 TIP3 OH2 OT -0.834000 15.9994 0 + 42661 TIP3 6132 TIP3 H1 HT 0.417000 1.00800 0 + 42662 TIP3 6132 TIP3 H2 HT 0.417000 1.00800 0 + 42663 TIP3 6133 TIP3 OH2 OT -0.834000 15.9994 0 + 42664 TIP3 6133 TIP3 H1 HT 0.417000 1.00800 0 + 42665 TIP3 6133 TIP3 H2 HT 0.417000 1.00800 0 + 42666 TIP3 6134 TIP3 OH2 OT -0.834000 15.9994 0 + 42667 TIP3 6134 TIP3 H1 HT 0.417000 1.00800 0 + 42668 TIP3 6134 TIP3 H2 HT 0.417000 1.00800 0 + 42669 TIP3 6135 TIP3 OH2 OT -0.834000 15.9994 0 + 42670 TIP3 6135 TIP3 H1 HT 0.417000 1.00800 0 + 42671 TIP3 6135 TIP3 H2 HT 0.417000 1.00800 0 + 42672 TIP3 6136 TIP3 OH2 OT -0.834000 15.9994 0 + 42673 TIP3 6136 TIP3 H1 HT 0.417000 1.00800 0 + 42674 TIP3 6136 TIP3 H2 HT 0.417000 1.00800 0 + 42675 TIP3 6137 TIP3 OH2 OT -0.834000 15.9994 0 + 42676 TIP3 6137 TIP3 H1 HT 0.417000 1.00800 0 + 42677 TIP3 6137 TIP3 H2 HT 0.417000 1.00800 0 + 42678 TIP3 6138 TIP3 OH2 OT -0.834000 15.9994 0 + 42679 TIP3 6138 TIP3 H1 HT 0.417000 1.00800 0 + 42680 TIP3 6138 TIP3 H2 HT 0.417000 1.00800 0 + 42681 TIP3 6139 TIP3 OH2 OT -0.834000 15.9994 0 + 42682 TIP3 6139 TIP3 H1 HT 0.417000 1.00800 0 + 42683 TIP3 6139 TIP3 H2 HT 0.417000 1.00800 0 + 42684 TIP3 6140 TIP3 OH2 OT -0.834000 15.9994 0 + 42685 TIP3 6140 TIP3 H1 HT 0.417000 1.00800 0 + 42686 TIP3 6140 TIP3 H2 HT 0.417000 1.00800 0 + 42687 TIP3 6141 TIP3 OH2 OT -0.834000 15.9994 0 + 42688 TIP3 6141 TIP3 H1 HT 0.417000 1.00800 0 + 42689 TIP3 6141 TIP3 H2 HT 0.417000 1.00800 0 + 42690 TIP3 6142 TIP3 OH2 OT -0.834000 15.9994 0 + 42691 TIP3 6142 TIP3 H1 HT 0.417000 1.00800 0 + 42692 TIP3 6142 TIP3 H2 HT 0.417000 1.00800 0 + 42693 TIP3 6143 TIP3 OH2 OT -0.834000 15.9994 0 + 42694 TIP3 6143 TIP3 H1 HT 0.417000 1.00800 0 + 42695 TIP3 6143 TIP3 H2 HT 0.417000 1.00800 0 + 42696 TIP3 6144 TIP3 OH2 OT -0.834000 15.9994 0 + 42697 TIP3 6144 TIP3 H1 HT 0.417000 1.00800 0 + 42698 TIP3 6144 TIP3 H2 HT 0.417000 1.00800 0 + 42699 TIP3 6145 TIP3 OH2 OT -0.834000 15.9994 0 + 42700 TIP3 6145 TIP3 H1 HT 0.417000 1.00800 0 + 42701 TIP3 6145 TIP3 H2 HT 0.417000 1.00800 0 + 42702 TIP3 6146 TIP3 OH2 OT -0.834000 15.9994 0 + 42703 TIP3 6146 TIP3 H1 HT 0.417000 1.00800 0 + 42704 TIP3 6146 TIP3 H2 HT 0.417000 1.00800 0 + 42705 TIP3 6147 TIP3 OH2 OT -0.834000 15.9994 0 + 42706 TIP3 6147 TIP3 H1 HT 0.417000 1.00800 0 + 42707 TIP3 6147 TIP3 H2 HT 0.417000 1.00800 0 + 42708 TIP3 6148 TIP3 OH2 OT -0.834000 15.9994 0 + 42709 TIP3 6148 TIP3 H1 HT 0.417000 1.00800 0 + 42710 TIP3 6148 TIP3 H2 HT 0.417000 1.00800 0 + 42711 TIP3 6149 TIP3 OH2 OT -0.834000 15.9994 0 + 42712 TIP3 6149 TIP3 H1 HT 0.417000 1.00800 0 + 42713 TIP3 6149 TIP3 H2 HT 0.417000 1.00800 0 + 42714 TIP3 6150 TIP3 OH2 OT -0.834000 15.9994 0 + 42715 TIP3 6150 TIP3 H1 HT 0.417000 1.00800 0 + 42716 TIP3 6150 TIP3 H2 HT 0.417000 1.00800 0 + 42717 TIP3 6151 TIP3 OH2 OT -0.834000 15.9994 0 + 42718 TIP3 6151 TIP3 H1 HT 0.417000 1.00800 0 + 42719 TIP3 6151 TIP3 H2 HT 0.417000 1.00800 0 + 42720 TIP3 6152 TIP3 OH2 OT -0.834000 15.9994 0 + 42721 TIP3 6152 TIP3 H1 HT 0.417000 1.00800 0 + 42722 TIP3 6152 TIP3 H2 HT 0.417000 1.00800 0 + 42723 TIP3 6153 TIP3 OH2 OT -0.834000 15.9994 0 + 42724 TIP3 6153 TIP3 H1 HT 0.417000 1.00800 0 + 42725 TIP3 6153 TIP3 H2 HT 0.417000 1.00800 0 + 42726 TIP3 6154 TIP3 OH2 OT -0.834000 15.9994 0 + 42727 TIP3 6154 TIP3 H1 HT 0.417000 1.00800 0 + 42728 TIP3 6154 TIP3 H2 HT 0.417000 1.00800 0 + 42729 TIP3 6155 TIP3 OH2 OT -0.834000 15.9994 0 + 42730 TIP3 6155 TIP3 H1 HT 0.417000 1.00800 0 + 42731 TIP3 6155 TIP3 H2 HT 0.417000 1.00800 0 + 42732 TIP3 6156 TIP3 OH2 OT -0.834000 15.9994 0 + 42733 TIP3 6156 TIP3 H1 HT 0.417000 1.00800 0 + 42734 TIP3 6156 TIP3 H2 HT 0.417000 1.00800 0 + 42735 TIP3 6157 TIP3 OH2 OT -0.834000 15.9994 0 + 42736 TIP3 6157 TIP3 H1 HT 0.417000 1.00800 0 + 42737 TIP3 6157 TIP3 H2 HT 0.417000 1.00800 0 + 42738 TIP3 6158 TIP3 OH2 OT -0.834000 15.9994 0 + 42739 TIP3 6158 TIP3 H1 HT 0.417000 1.00800 0 + 42740 TIP3 6158 TIP3 H2 HT 0.417000 1.00800 0 + 42741 TIP3 6159 TIP3 OH2 OT -0.834000 15.9994 0 + 42742 TIP3 6159 TIP3 H1 HT 0.417000 1.00800 0 + 42743 TIP3 6159 TIP3 H2 HT 0.417000 1.00800 0 + 42744 TIP3 6160 TIP3 OH2 OT -0.834000 15.9994 0 + 42745 TIP3 6160 TIP3 H1 HT 0.417000 1.00800 0 + 42746 TIP3 6160 TIP3 H2 HT 0.417000 1.00800 0 + 42747 TIP3 6161 TIP3 OH2 OT -0.834000 15.9994 0 + 42748 TIP3 6161 TIP3 H1 HT 0.417000 1.00800 0 + 42749 TIP3 6161 TIP3 H2 HT 0.417000 1.00800 0 + 42750 TIP3 6162 TIP3 OH2 OT -0.834000 15.9994 0 + 42751 TIP3 6162 TIP3 H1 HT 0.417000 1.00800 0 + 42752 TIP3 6162 TIP3 H2 HT 0.417000 1.00800 0 + 42753 TIP3 6163 TIP3 OH2 OT -0.834000 15.9994 0 + 42754 TIP3 6163 TIP3 H1 HT 0.417000 1.00800 0 + 42755 TIP3 6163 TIP3 H2 HT 0.417000 1.00800 0 + 42756 TIP3 6164 TIP3 OH2 OT -0.834000 15.9994 0 + 42757 TIP3 6164 TIP3 H1 HT 0.417000 1.00800 0 + 42758 TIP3 6164 TIP3 H2 HT 0.417000 1.00800 0 + 42759 TIP3 6165 TIP3 OH2 OT -0.834000 15.9994 0 + 42760 TIP3 6165 TIP3 H1 HT 0.417000 1.00800 0 + 42761 TIP3 6165 TIP3 H2 HT 0.417000 1.00800 0 + 42762 TIP3 6166 TIP3 OH2 OT -0.834000 15.9994 0 + 42763 TIP3 6166 TIP3 H1 HT 0.417000 1.00800 0 + 42764 TIP3 6166 TIP3 H2 HT 0.417000 1.00800 0 + 42765 TIP3 6167 TIP3 OH2 OT -0.834000 15.9994 0 + 42766 TIP3 6167 TIP3 H1 HT 0.417000 1.00800 0 + 42767 TIP3 6167 TIP3 H2 HT 0.417000 1.00800 0 + 42768 TIP3 6168 TIP3 OH2 OT -0.834000 15.9994 0 + 42769 TIP3 6168 TIP3 H1 HT 0.417000 1.00800 0 + 42770 TIP3 6168 TIP3 H2 HT 0.417000 1.00800 0 + 42771 TIP3 6169 TIP3 OH2 OT -0.834000 15.9994 0 + 42772 TIP3 6169 TIP3 H1 HT 0.417000 1.00800 0 + 42773 TIP3 6169 TIP3 H2 HT 0.417000 1.00800 0 + 42774 TIP3 6170 TIP3 OH2 OT -0.834000 15.9994 0 + 42775 TIP3 6170 TIP3 H1 HT 0.417000 1.00800 0 + 42776 TIP3 6170 TIP3 H2 HT 0.417000 1.00800 0 + 42777 TIP3 6171 TIP3 OH2 OT -0.834000 15.9994 0 + 42778 TIP3 6171 TIP3 H1 HT 0.417000 1.00800 0 + 42779 TIP3 6171 TIP3 H2 HT 0.417000 1.00800 0 + 42780 TIP3 6172 TIP3 OH2 OT -0.834000 15.9994 0 + 42781 TIP3 6172 TIP3 H1 HT 0.417000 1.00800 0 + 42782 TIP3 6172 TIP3 H2 HT 0.417000 1.00800 0 + 42783 TIP3 6173 TIP3 OH2 OT -0.834000 15.9994 0 + 42784 TIP3 6173 TIP3 H1 HT 0.417000 1.00800 0 + 42785 TIP3 6173 TIP3 H2 HT 0.417000 1.00800 0 + 42786 TIP3 6174 TIP3 OH2 OT -0.834000 15.9994 0 + 42787 TIP3 6174 TIP3 H1 HT 0.417000 1.00800 0 + 42788 TIP3 6174 TIP3 H2 HT 0.417000 1.00800 0 + 42789 TIP3 6175 TIP3 OH2 OT -0.834000 15.9994 0 + 42790 TIP3 6175 TIP3 H1 HT 0.417000 1.00800 0 + 42791 TIP3 6175 TIP3 H2 HT 0.417000 1.00800 0 + 42792 TIP3 6176 TIP3 OH2 OT -0.834000 15.9994 0 + 42793 TIP3 6176 TIP3 H1 HT 0.417000 1.00800 0 + 42794 TIP3 6176 TIP3 H2 HT 0.417000 1.00800 0 + 42795 TIP3 6177 TIP3 OH2 OT -0.834000 15.9994 0 + 42796 TIP3 6177 TIP3 H1 HT 0.417000 1.00800 0 + 42797 TIP3 6177 TIP3 H2 HT 0.417000 1.00800 0 + 42798 TIP3 6178 TIP3 OH2 OT -0.834000 15.9994 0 + 42799 TIP3 6178 TIP3 H1 HT 0.417000 1.00800 0 + 42800 TIP3 6178 TIP3 H2 HT 0.417000 1.00800 0 + 42801 TIP3 6179 TIP3 OH2 OT -0.834000 15.9994 0 + 42802 TIP3 6179 TIP3 H1 HT 0.417000 1.00800 0 + 42803 TIP3 6179 TIP3 H2 HT 0.417000 1.00800 0 + 42804 TIP3 6180 TIP3 OH2 OT -0.834000 15.9994 0 + 42805 TIP3 6180 TIP3 H1 HT 0.417000 1.00800 0 + 42806 TIP3 6180 TIP3 H2 HT 0.417000 1.00800 0 + 42807 TIP3 6181 TIP3 OH2 OT -0.834000 15.9994 0 + 42808 TIP3 6181 TIP3 H1 HT 0.417000 1.00800 0 + 42809 TIP3 6181 TIP3 H2 HT 0.417000 1.00800 0 + 42810 TIP3 6182 TIP3 OH2 OT -0.834000 15.9994 0 + 42811 TIP3 6182 TIP3 H1 HT 0.417000 1.00800 0 + 42812 TIP3 6182 TIP3 H2 HT 0.417000 1.00800 0 + 42813 TIP3 6183 TIP3 OH2 OT -0.834000 15.9994 0 + 42814 TIP3 6183 TIP3 H1 HT 0.417000 1.00800 0 + 42815 TIP3 6183 TIP3 H2 HT 0.417000 1.00800 0 + 42816 TIP3 6184 TIP3 OH2 OT -0.834000 15.9994 0 + 42817 TIP3 6184 TIP3 H1 HT 0.417000 1.00800 0 + 42818 TIP3 6184 TIP3 H2 HT 0.417000 1.00800 0 + 42819 TIP3 6185 TIP3 OH2 OT -0.834000 15.9994 0 + 42820 TIP3 6185 TIP3 H1 HT 0.417000 1.00800 0 + 42821 TIP3 6185 TIP3 H2 HT 0.417000 1.00800 0 + 42822 TIP3 6186 TIP3 OH2 OT -0.834000 15.9994 0 + 42823 TIP3 6186 TIP3 H1 HT 0.417000 1.00800 0 + 42824 TIP3 6186 TIP3 H2 HT 0.417000 1.00800 0 + 42825 TIP3 6187 TIP3 OH2 OT -0.834000 15.9994 0 + 42826 TIP3 6187 TIP3 H1 HT 0.417000 1.00800 0 + 42827 TIP3 6187 TIP3 H2 HT 0.417000 1.00800 0 + 42828 TIP3 6188 TIP3 OH2 OT -0.834000 15.9994 0 + 42829 TIP3 6188 TIP3 H1 HT 0.417000 1.00800 0 + 42830 TIP3 6188 TIP3 H2 HT 0.417000 1.00800 0 + 42831 TIP3 6189 TIP3 OH2 OT -0.834000 15.9994 0 + 42832 TIP3 6189 TIP3 H1 HT 0.417000 1.00800 0 + 42833 TIP3 6189 TIP3 H2 HT 0.417000 1.00800 0 + 42834 TIP3 6190 TIP3 OH2 OT -0.834000 15.9994 0 + 42835 TIP3 6190 TIP3 H1 HT 0.417000 1.00800 0 + 42836 TIP3 6190 TIP3 H2 HT 0.417000 1.00800 0 + 42837 TIP3 6191 TIP3 OH2 OT -0.834000 15.9994 0 + 42838 TIP3 6191 TIP3 H1 HT 0.417000 1.00800 0 + 42839 TIP3 6191 TIP3 H2 HT 0.417000 1.00800 0 + 42840 TIP3 6192 TIP3 OH2 OT -0.834000 15.9994 0 + 42841 TIP3 6192 TIP3 H1 HT 0.417000 1.00800 0 + 42842 TIP3 6192 TIP3 H2 HT 0.417000 1.00800 0 + 42843 TIP3 6193 TIP3 OH2 OT -0.834000 15.9994 0 + 42844 TIP3 6193 TIP3 H1 HT 0.417000 1.00800 0 + 42845 TIP3 6193 TIP3 H2 HT 0.417000 1.00800 0 + 42846 TIP3 6194 TIP3 OH2 OT -0.834000 15.9994 0 + 42847 TIP3 6194 TIP3 H1 HT 0.417000 1.00800 0 + 42848 TIP3 6194 TIP3 H2 HT 0.417000 1.00800 0 + 42849 TIP3 6195 TIP3 OH2 OT -0.834000 15.9994 0 + 42850 TIP3 6195 TIP3 H1 HT 0.417000 1.00800 0 + 42851 TIP3 6195 TIP3 H2 HT 0.417000 1.00800 0 + 42852 TIP3 6196 TIP3 OH2 OT -0.834000 15.9994 0 + 42853 TIP3 6196 TIP3 H1 HT 0.417000 1.00800 0 + 42854 TIP3 6196 TIP3 H2 HT 0.417000 1.00800 0 + 42855 TIP3 6197 TIP3 OH2 OT -0.834000 15.9994 0 + 42856 TIP3 6197 TIP3 H1 HT 0.417000 1.00800 0 + 42857 TIP3 6197 TIP3 H2 HT 0.417000 1.00800 0 + 42858 TIP3 6198 TIP3 OH2 OT -0.834000 15.9994 0 + 42859 TIP3 6198 TIP3 H1 HT 0.417000 1.00800 0 + 42860 TIP3 6198 TIP3 H2 HT 0.417000 1.00800 0 + 42861 TIP3 6199 TIP3 OH2 OT -0.834000 15.9994 0 + 42862 TIP3 6199 TIP3 H1 HT 0.417000 1.00800 0 + 42863 TIP3 6199 TIP3 H2 HT 0.417000 1.00800 0 + 42864 TIP3 6200 TIP3 OH2 OT -0.834000 15.9994 0 + 42865 TIP3 6200 TIP3 H1 HT 0.417000 1.00800 0 + 42866 TIP3 6200 TIP3 H2 HT 0.417000 1.00800 0 + 42867 TIP3 6201 TIP3 OH2 OT -0.834000 15.9994 0 + 42868 TIP3 6201 TIP3 H1 HT 0.417000 1.00800 0 + 42869 TIP3 6201 TIP3 H2 HT 0.417000 1.00800 0 + 42870 TIP3 6202 TIP3 OH2 OT -0.834000 15.9994 0 + 42871 TIP3 6202 TIP3 H1 HT 0.417000 1.00800 0 + 42872 TIP3 6202 TIP3 H2 HT 0.417000 1.00800 0 + 42873 TIP3 6203 TIP3 OH2 OT -0.834000 15.9994 0 + 42874 TIP3 6203 TIP3 H1 HT 0.417000 1.00800 0 + 42875 TIP3 6203 TIP3 H2 HT 0.417000 1.00800 0 + 42876 TIP3 6204 TIP3 OH2 OT -0.834000 15.9994 0 + 42877 TIP3 6204 TIP3 H1 HT 0.417000 1.00800 0 + 42878 TIP3 6204 TIP3 H2 HT 0.417000 1.00800 0 + 42879 TIP3 6205 TIP3 OH2 OT -0.834000 15.9994 0 + 42880 TIP3 6205 TIP3 H1 HT 0.417000 1.00800 0 + 42881 TIP3 6205 TIP3 H2 HT 0.417000 1.00800 0 + 42882 TIP3 6206 TIP3 OH2 OT -0.834000 15.9994 0 + 42883 TIP3 6206 TIP3 H1 HT 0.417000 1.00800 0 + 42884 TIP3 6206 TIP3 H2 HT 0.417000 1.00800 0 + 42885 TIP3 6207 TIP3 OH2 OT -0.834000 15.9994 0 + 42886 TIP3 6207 TIP3 H1 HT 0.417000 1.00800 0 + 42887 TIP3 6207 TIP3 H2 HT 0.417000 1.00800 0 + 42888 TIP3 6208 TIP3 OH2 OT -0.834000 15.9994 0 + 42889 TIP3 6208 TIP3 H1 HT 0.417000 1.00800 0 + 42890 TIP3 6208 TIP3 H2 HT 0.417000 1.00800 0 + 42891 TIP3 6209 TIP3 OH2 OT -0.834000 15.9994 0 + 42892 TIP3 6209 TIP3 H1 HT 0.417000 1.00800 0 + 42893 TIP3 6209 TIP3 H2 HT 0.417000 1.00800 0 + 42894 TIP3 6210 TIP3 OH2 OT -0.834000 15.9994 0 + 42895 TIP3 6210 TIP3 H1 HT 0.417000 1.00800 0 + 42896 TIP3 6210 TIP3 H2 HT 0.417000 1.00800 0 + 42897 TIP3 6211 TIP3 OH2 OT -0.834000 15.9994 0 + 42898 TIP3 6211 TIP3 H1 HT 0.417000 1.00800 0 + 42899 TIP3 6211 TIP3 H2 HT 0.417000 1.00800 0 + 42900 TIP3 6212 TIP3 OH2 OT -0.834000 15.9994 0 + 42901 TIP3 6212 TIP3 H1 HT 0.417000 1.00800 0 + 42902 TIP3 6212 TIP3 H2 HT 0.417000 1.00800 0 + 42903 TIP3 6213 TIP3 OH2 OT -0.834000 15.9994 0 + 42904 TIP3 6213 TIP3 H1 HT 0.417000 1.00800 0 + 42905 TIP3 6213 TIP3 H2 HT 0.417000 1.00800 0 + 42906 TIP3 6214 TIP3 OH2 OT -0.834000 15.9994 0 + 42907 TIP3 6214 TIP3 H1 HT 0.417000 1.00800 0 + 42908 TIP3 6214 TIP3 H2 HT 0.417000 1.00800 0 + 42909 TIP3 6215 TIP3 OH2 OT -0.834000 15.9994 0 + 42910 TIP3 6215 TIP3 H1 HT 0.417000 1.00800 0 + 42911 TIP3 6215 TIP3 H2 HT 0.417000 1.00800 0 + 42912 TIP3 6216 TIP3 OH2 OT -0.834000 15.9994 0 + 42913 TIP3 6216 TIP3 H1 HT 0.417000 1.00800 0 + 42914 TIP3 6216 TIP3 H2 HT 0.417000 1.00800 0 + 42915 TIP3 6217 TIP3 OH2 OT -0.834000 15.9994 0 + 42916 TIP3 6217 TIP3 H1 HT 0.417000 1.00800 0 + 42917 TIP3 6217 TIP3 H2 HT 0.417000 1.00800 0 + 42918 TIP3 6218 TIP3 OH2 OT -0.834000 15.9994 0 + 42919 TIP3 6218 TIP3 H1 HT 0.417000 1.00800 0 + 42920 TIP3 6218 TIP3 H2 HT 0.417000 1.00800 0 + 42921 TIP3 6219 TIP3 OH2 OT -0.834000 15.9994 0 + 42922 TIP3 6219 TIP3 H1 HT 0.417000 1.00800 0 + 42923 TIP3 6219 TIP3 H2 HT 0.417000 1.00800 0 + 42924 TIP3 6220 TIP3 OH2 OT -0.834000 15.9994 0 + 42925 TIP3 6220 TIP3 H1 HT 0.417000 1.00800 0 + 42926 TIP3 6220 TIP3 H2 HT 0.417000 1.00800 0 + 42927 TIP3 6221 TIP3 OH2 OT -0.834000 15.9994 0 + 42928 TIP3 6221 TIP3 H1 HT 0.417000 1.00800 0 + 42929 TIP3 6221 TIP3 H2 HT 0.417000 1.00800 0 + 42930 TIP3 6222 TIP3 OH2 OT -0.834000 15.9994 0 + 42931 TIP3 6222 TIP3 H1 HT 0.417000 1.00800 0 + 42932 TIP3 6222 TIP3 H2 HT 0.417000 1.00800 0 + 42933 TIP3 6223 TIP3 OH2 OT -0.834000 15.9994 0 + 42934 TIP3 6223 TIP3 H1 HT 0.417000 1.00800 0 + 42935 TIP3 6223 TIP3 H2 HT 0.417000 1.00800 0 + 42936 TIP3 6224 TIP3 OH2 OT -0.834000 15.9994 0 + 42937 TIP3 6224 TIP3 H1 HT 0.417000 1.00800 0 + 42938 TIP3 6224 TIP3 H2 HT 0.417000 1.00800 0 + 42939 TIP3 6225 TIP3 OH2 OT -0.834000 15.9994 0 + 42940 TIP3 6225 TIP3 H1 HT 0.417000 1.00800 0 + 42941 TIP3 6225 TIP3 H2 HT 0.417000 1.00800 0 + 42942 TIP3 6226 TIP3 OH2 OT -0.834000 15.9994 0 + 42943 TIP3 6226 TIP3 H1 HT 0.417000 1.00800 0 + 42944 TIP3 6226 TIP3 H2 HT 0.417000 1.00800 0 + 42945 TIP3 6227 TIP3 OH2 OT -0.834000 15.9994 0 + 42946 TIP3 6227 TIP3 H1 HT 0.417000 1.00800 0 + 42947 TIP3 6227 TIP3 H2 HT 0.417000 1.00800 0 + 42948 TIP3 6228 TIP3 OH2 OT -0.834000 15.9994 0 + 42949 TIP3 6228 TIP3 H1 HT 0.417000 1.00800 0 + 42950 TIP3 6228 TIP3 H2 HT 0.417000 1.00800 0 + 42951 TIP3 6229 TIP3 OH2 OT -0.834000 15.9994 0 + 42952 TIP3 6229 TIP3 H1 HT 0.417000 1.00800 0 + 42953 TIP3 6229 TIP3 H2 HT 0.417000 1.00800 0 + 42954 TIP3 6230 TIP3 OH2 OT -0.834000 15.9994 0 + 42955 TIP3 6230 TIP3 H1 HT 0.417000 1.00800 0 + 42956 TIP3 6230 TIP3 H2 HT 0.417000 1.00800 0 + 42957 TIP3 6231 TIP3 OH2 OT -0.834000 15.9994 0 + 42958 TIP3 6231 TIP3 H1 HT 0.417000 1.00800 0 + 42959 TIP3 6231 TIP3 H2 HT 0.417000 1.00800 0 + 42960 TIP3 6232 TIP3 OH2 OT -0.834000 15.9994 0 + 42961 TIP3 6232 TIP3 H1 HT 0.417000 1.00800 0 + 42962 TIP3 6232 TIP3 H2 HT 0.417000 1.00800 0 + 42963 TIP3 6233 TIP3 OH2 OT -0.834000 15.9994 0 + 42964 TIP3 6233 TIP3 H1 HT 0.417000 1.00800 0 + 42965 TIP3 6233 TIP3 H2 HT 0.417000 1.00800 0 + 42966 TIP3 6234 TIP3 OH2 OT -0.834000 15.9994 0 + 42967 TIP3 6234 TIP3 H1 HT 0.417000 1.00800 0 + 42968 TIP3 6234 TIP3 H2 HT 0.417000 1.00800 0 + 42969 TIP3 6235 TIP3 OH2 OT -0.834000 15.9994 0 + 42970 TIP3 6235 TIP3 H1 HT 0.417000 1.00800 0 + 42971 TIP3 6235 TIP3 H2 HT 0.417000 1.00800 0 + 42972 TIP3 6236 TIP3 OH2 OT -0.834000 15.9994 0 + 42973 TIP3 6236 TIP3 H1 HT 0.417000 1.00800 0 + 42974 TIP3 6236 TIP3 H2 HT 0.417000 1.00800 0 + 42975 TIP3 6237 TIP3 OH2 OT -0.834000 15.9994 0 + 42976 TIP3 6237 TIP3 H1 HT 0.417000 1.00800 0 + 42977 TIP3 6237 TIP3 H2 HT 0.417000 1.00800 0 + 42978 TIP3 6238 TIP3 OH2 OT -0.834000 15.9994 0 + 42979 TIP3 6238 TIP3 H1 HT 0.417000 1.00800 0 + 42980 TIP3 6238 TIP3 H2 HT 0.417000 1.00800 0 + 42981 TIP3 6239 TIP3 OH2 OT -0.834000 15.9994 0 + 42982 TIP3 6239 TIP3 H1 HT 0.417000 1.00800 0 + 42983 TIP3 6239 TIP3 H2 HT 0.417000 1.00800 0 + 42984 TIP3 6240 TIP3 OH2 OT -0.834000 15.9994 0 + 42985 TIP3 6240 TIP3 H1 HT 0.417000 1.00800 0 + 42986 TIP3 6240 TIP3 H2 HT 0.417000 1.00800 0 + 42987 TIP3 6241 TIP3 OH2 OT -0.834000 15.9994 0 + 42988 TIP3 6241 TIP3 H1 HT 0.417000 1.00800 0 + 42989 TIP3 6241 TIP3 H2 HT 0.417000 1.00800 0 + 42990 TIP3 6242 TIP3 OH2 OT -0.834000 15.9994 0 + 42991 TIP3 6242 TIP3 H1 HT 0.417000 1.00800 0 + 42992 TIP3 6242 TIP3 H2 HT 0.417000 1.00800 0 + 42993 TIP3 6243 TIP3 OH2 OT -0.834000 15.9994 0 + 42994 TIP3 6243 TIP3 H1 HT 0.417000 1.00800 0 + 42995 TIP3 6243 TIP3 H2 HT 0.417000 1.00800 0 + 42996 TIP3 6244 TIP3 OH2 OT -0.834000 15.9994 0 + 42997 TIP3 6244 TIP3 H1 HT 0.417000 1.00800 0 + 42998 TIP3 6244 TIP3 H2 HT 0.417000 1.00800 0 + 42999 TIP3 6245 TIP3 OH2 OT -0.834000 15.9994 0 + 43000 TIP3 6245 TIP3 H1 HT 0.417000 1.00800 0 + 43001 TIP3 6245 TIP3 H2 HT 0.417000 1.00800 0 + 43002 TIP3 6246 TIP3 OH2 OT -0.834000 15.9994 0 + 43003 TIP3 6246 TIP3 H1 HT 0.417000 1.00800 0 + 43004 TIP3 6246 TIP3 H2 HT 0.417000 1.00800 0 + 43005 TIP3 6247 TIP3 OH2 OT -0.834000 15.9994 0 + 43006 TIP3 6247 TIP3 H1 HT 0.417000 1.00800 0 + 43007 TIP3 6247 TIP3 H2 HT 0.417000 1.00800 0 + 43008 TIP3 6248 TIP3 OH2 OT -0.834000 15.9994 0 + 43009 TIP3 6248 TIP3 H1 HT 0.417000 1.00800 0 + 43010 TIP3 6248 TIP3 H2 HT 0.417000 1.00800 0 + 43011 TIP3 6249 TIP3 OH2 OT -0.834000 15.9994 0 + 43012 TIP3 6249 TIP3 H1 HT 0.417000 1.00800 0 + 43013 TIP3 6249 TIP3 H2 HT 0.417000 1.00800 0 + 43014 TIP3 6250 TIP3 OH2 OT -0.834000 15.9994 0 + 43015 TIP3 6250 TIP3 H1 HT 0.417000 1.00800 0 + 43016 TIP3 6250 TIP3 H2 HT 0.417000 1.00800 0 + 43017 TIP3 6251 TIP3 OH2 OT -0.834000 15.9994 0 + 43018 TIP3 6251 TIP3 H1 HT 0.417000 1.00800 0 + 43019 TIP3 6251 TIP3 H2 HT 0.417000 1.00800 0 + 43020 TIP3 6252 TIP3 OH2 OT -0.834000 15.9994 0 + 43021 TIP3 6252 TIP3 H1 HT 0.417000 1.00800 0 + 43022 TIP3 6252 TIP3 H2 HT 0.417000 1.00800 0 + 43023 TIP3 6253 TIP3 OH2 OT -0.834000 15.9994 0 + 43024 TIP3 6253 TIP3 H1 HT 0.417000 1.00800 0 + 43025 TIP3 6253 TIP3 H2 HT 0.417000 1.00800 0 + 43026 TIP3 6254 TIP3 OH2 OT -0.834000 15.9994 0 + 43027 TIP3 6254 TIP3 H1 HT 0.417000 1.00800 0 + 43028 TIP3 6254 TIP3 H2 HT 0.417000 1.00800 0 + 43029 TIP3 6255 TIP3 OH2 OT -0.834000 15.9994 0 + 43030 TIP3 6255 TIP3 H1 HT 0.417000 1.00800 0 + 43031 TIP3 6255 TIP3 H2 HT 0.417000 1.00800 0 + 43032 TIP3 6256 TIP3 OH2 OT -0.834000 15.9994 0 + 43033 TIP3 6256 TIP3 H1 HT 0.417000 1.00800 0 + 43034 TIP3 6256 TIP3 H2 HT 0.417000 1.00800 0 + 43035 TIP3 6257 TIP3 OH2 OT -0.834000 15.9994 0 + 43036 TIP3 6257 TIP3 H1 HT 0.417000 1.00800 0 + 43037 TIP3 6257 TIP3 H2 HT 0.417000 1.00800 0 + 43038 TIP3 6258 TIP3 OH2 OT -0.834000 15.9994 0 + 43039 TIP3 6258 TIP3 H1 HT 0.417000 1.00800 0 + 43040 TIP3 6258 TIP3 H2 HT 0.417000 1.00800 0 + 43041 TIP3 6259 TIP3 OH2 OT -0.834000 15.9994 0 + 43042 TIP3 6259 TIP3 H1 HT 0.417000 1.00800 0 + 43043 TIP3 6259 TIP3 H2 HT 0.417000 1.00800 0 + 43044 TIP3 6260 TIP3 OH2 OT -0.834000 15.9994 0 + 43045 TIP3 6260 TIP3 H1 HT 0.417000 1.00800 0 + 43046 TIP3 6260 TIP3 H2 HT 0.417000 1.00800 0 + 43047 TIP3 6261 TIP3 OH2 OT -0.834000 15.9994 0 + 43048 TIP3 6261 TIP3 H1 HT 0.417000 1.00800 0 + 43049 TIP3 6261 TIP3 H2 HT 0.417000 1.00800 0 + 43050 TIP3 6262 TIP3 OH2 OT -0.834000 15.9994 0 + 43051 TIP3 6262 TIP3 H1 HT 0.417000 1.00800 0 + 43052 TIP3 6262 TIP3 H2 HT 0.417000 1.00800 0 + 43053 TIP3 6263 TIP3 OH2 OT -0.834000 15.9994 0 + 43054 TIP3 6263 TIP3 H1 HT 0.417000 1.00800 0 + 43055 TIP3 6263 TIP3 H2 HT 0.417000 1.00800 0 + 43056 TIP3 6264 TIP3 OH2 OT -0.834000 15.9994 0 + 43057 TIP3 6264 TIP3 H1 HT 0.417000 1.00800 0 + 43058 TIP3 6264 TIP3 H2 HT 0.417000 1.00800 0 + 43059 TIP3 6265 TIP3 OH2 OT -0.834000 15.9994 0 + 43060 TIP3 6265 TIP3 H1 HT 0.417000 1.00800 0 + 43061 TIP3 6265 TIP3 H2 HT 0.417000 1.00800 0 + 43062 TIP3 6266 TIP3 OH2 OT -0.834000 15.9994 0 + 43063 TIP3 6266 TIP3 H1 HT 0.417000 1.00800 0 + 43064 TIP3 6266 TIP3 H2 HT 0.417000 1.00800 0 + 43065 TIP3 6267 TIP3 OH2 OT -0.834000 15.9994 0 + 43066 TIP3 6267 TIP3 H1 HT 0.417000 1.00800 0 + 43067 TIP3 6267 TIP3 H2 HT 0.417000 1.00800 0 + 43068 TIP3 6268 TIP3 OH2 OT -0.834000 15.9994 0 + 43069 TIP3 6268 TIP3 H1 HT 0.417000 1.00800 0 + 43070 TIP3 6268 TIP3 H2 HT 0.417000 1.00800 0 + 43071 TIP3 6269 TIP3 OH2 OT -0.834000 15.9994 0 + 43072 TIP3 6269 TIP3 H1 HT 0.417000 1.00800 0 + 43073 TIP3 6269 TIP3 H2 HT 0.417000 1.00800 0 + 43074 TIP3 6270 TIP3 OH2 OT -0.834000 15.9994 0 + 43075 TIP3 6270 TIP3 H1 HT 0.417000 1.00800 0 + 43076 TIP3 6270 TIP3 H2 HT 0.417000 1.00800 0 + 43077 TIP3 6271 TIP3 OH2 OT -0.834000 15.9994 0 + 43078 TIP3 6271 TIP3 H1 HT 0.417000 1.00800 0 + 43079 TIP3 6271 TIP3 H2 HT 0.417000 1.00800 0 + 43080 TIP3 6272 TIP3 OH2 OT -0.834000 15.9994 0 + 43081 TIP3 6272 TIP3 H1 HT 0.417000 1.00800 0 + 43082 TIP3 6272 TIP3 H2 HT 0.417000 1.00800 0 + 43083 TIP3 6273 TIP3 OH2 OT -0.834000 15.9994 0 + 43084 TIP3 6273 TIP3 H1 HT 0.417000 1.00800 0 + 43085 TIP3 6273 TIP3 H2 HT 0.417000 1.00800 0 + 43086 TIP3 6274 TIP3 OH2 OT -0.834000 15.9994 0 + 43087 TIP3 6274 TIP3 H1 HT 0.417000 1.00800 0 + 43088 TIP3 6274 TIP3 H2 HT 0.417000 1.00800 0 + 43089 TIP3 6275 TIP3 OH2 OT -0.834000 15.9994 0 + 43090 TIP3 6275 TIP3 H1 HT 0.417000 1.00800 0 + 43091 TIP3 6275 TIP3 H2 HT 0.417000 1.00800 0 + 43092 TIP3 6276 TIP3 OH2 OT -0.834000 15.9994 0 + 43093 TIP3 6276 TIP3 H1 HT 0.417000 1.00800 0 + 43094 TIP3 6276 TIP3 H2 HT 0.417000 1.00800 0 + 43095 TIP3 6277 TIP3 OH2 OT -0.834000 15.9994 0 + 43096 TIP3 6277 TIP3 H1 HT 0.417000 1.00800 0 + 43097 TIP3 6277 TIP3 H2 HT 0.417000 1.00800 0 + 43098 TIP3 6278 TIP3 OH2 OT -0.834000 15.9994 0 + 43099 TIP3 6278 TIP3 H1 HT 0.417000 1.00800 0 + 43100 TIP3 6278 TIP3 H2 HT 0.417000 1.00800 0 + 43101 TIP3 6279 TIP3 OH2 OT -0.834000 15.9994 0 + 43102 TIP3 6279 TIP3 H1 HT 0.417000 1.00800 0 + 43103 TIP3 6279 TIP3 H2 HT 0.417000 1.00800 0 + 43104 TIP3 6280 TIP3 OH2 OT -0.834000 15.9994 0 + 43105 TIP3 6280 TIP3 H1 HT 0.417000 1.00800 0 + 43106 TIP3 6280 TIP3 H2 HT 0.417000 1.00800 0 + 43107 TIP3 6281 TIP3 OH2 OT -0.834000 15.9994 0 + 43108 TIP3 6281 TIP3 H1 HT 0.417000 1.00800 0 + 43109 TIP3 6281 TIP3 H2 HT 0.417000 1.00800 0 + 43110 TIP3 6282 TIP3 OH2 OT -0.834000 15.9994 0 + 43111 TIP3 6282 TIP3 H1 HT 0.417000 1.00800 0 + 43112 TIP3 6282 TIP3 H2 HT 0.417000 1.00800 0 + 43113 TIP3 6283 TIP3 OH2 OT -0.834000 15.9994 0 + 43114 TIP3 6283 TIP3 H1 HT 0.417000 1.00800 0 + 43115 TIP3 6283 TIP3 H2 HT 0.417000 1.00800 0 + 43116 TIP3 6284 TIP3 OH2 OT -0.834000 15.9994 0 + 43117 TIP3 6284 TIP3 H1 HT 0.417000 1.00800 0 + 43118 TIP3 6284 TIP3 H2 HT 0.417000 1.00800 0 + 43119 TIP3 6285 TIP3 OH2 OT -0.834000 15.9994 0 + 43120 TIP3 6285 TIP3 H1 HT 0.417000 1.00800 0 + 43121 TIP3 6285 TIP3 H2 HT 0.417000 1.00800 0 + 43122 TIP3 6286 TIP3 OH2 OT -0.834000 15.9994 0 + 43123 TIP3 6286 TIP3 H1 HT 0.417000 1.00800 0 + 43124 TIP3 6286 TIP3 H2 HT 0.417000 1.00800 0 + 43125 TIP3 6287 TIP3 OH2 OT -0.834000 15.9994 0 + 43126 TIP3 6287 TIP3 H1 HT 0.417000 1.00800 0 + 43127 TIP3 6287 TIP3 H2 HT 0.417000 1.00800 0 + 43128 TIP3 6288 TIP3 OH2 OT -0.834000 15.9994 0 + 43129 TIP3 6288 TIP3 H1 HT 0.417000 1.00800 0 + 43130 TIP3 6288 TIP3 H2 HT 0.417000 1.00800 0 + 43131 TIP3 6289 TIP3 OH2 OT -0.834000 15.9994 0 + 43132 TIP3 6289 TIP3 H1 HT 0.417000 1.00800 0 + 43133 TIP3 6289 TIP3 H2 HT 0.417000 1.00800 0 + 43134 TIP3 6290 TIP3 OH2 OT -0.834000 15.9994 0 + 43135 TIP3 6290 TIP3 H1 HT 0.417000 1.00800 0 + 43136 TIP3 6290 TIP3 H2 HT 0.417000 1.00800 0 + 43137 TIP3 6291 TIP3 OH2 OT -0.834000 15.9994 0 + 43138 TIP3 6291 TIP3 H1 HT 0.417000 1.00800 0 + 43139 TIP3 6291 TIP3 H2 HT 0.417000 1.00800 0 + 43140 TIP3 6292 TIP3 OH2 OT -0.834000 15.9994 0 + 43141 TIP3 6292 TIP3 H1 HT 0.417000 1.00800 0 + 43142 TIP3 6292 TIP3 H2 HT 0.417000 1.00800 0 + 43143 TIP3 6293 TIP3 OH2 OT -0.834000 15.9994 0 + 43144 TIP3 6293 TIP3 H1 HT 0.417000 1.00800 0 + 43145 TIP3 6293 TIP3 H2 HT 0.417000 1.00800 0 + 43146 TIP3 6294 TIP3 OH2 OT -0.834000 15.9994 0 + 43147 TIP3 6294 TIP3 H1 HT 0.417000 1.00800 0 + 43148 TIP3 6294 TIP3 H2 HT 0.417000 1.00800 0 + 43149 TIP3 6295 TIP3 OH2 OT -0.834000 15.9994 0 + 43150 TIP3 6295 TIP3 H1 HT 0.417000 1.00800 0 + 43151 TIP3 6295 TIP3 H2 HT 0.417000 1.00800 0 + 43152 TIP3 6296 TIP3 OH2 OT -0.834000 15.9994 0 + 43153 TIP3 6296 TIP3 H1 HT 0.417000 1.00800 0 + 43154 TIP3 6296 TIP3 H2 HT 0.417000 1.00800 0 + 43155 TIP3 6297 TIP3 OH2 OT -0.834000 15.9994 0 + 43156 TIP3 6297 TIP3 H1 HT 0.417000 1.00800 0 + 43157 TIP3 6297 TIP3 H2 HT 0.417000 1.00800 0 + 43158 TIP3 6298 TIP3 OH2 OT -0.834000 15.9994 0 + 43159 TIP3 6298 TIP3 H1 HT 0.417000 1.00800 0 + 43160 TIP3 6298 TIP3 H2 HT 0.417000 1.00800 0 + 43161 TIP3 6299 TIP3 OH2 OT -0.834000 15.9994 0 + 43162 TIP3 6299 TIP3 H1 HT 0.417000 1.00800 0 + 43163 TIP3 6299 TIP3 H2 HT 0.417000 1.00800 0 + 43164 TIP3 6300 TIP3 OH2 OT -0.834000 15.9994 0 + 43165 TIP3 6300 TIP3 H1 HT 0.417000 1.00800 0 + 43166 TIP3 6300 TIP3 H2 HT 0.417000 1.00800 0 + 43167 TIP3 6301 TIP3 OH2 OT -0.834000 15.9994 0 + 43168 TIP3 6301 TIP3 H1 HT 0.417000 1.00800 0 + 43169 TIP3 6301 TIP3 H2 HT 0.417000 1.00800 0 + 43170 TIP3 6302 TIP3 OH2 OT -0.834000 15.9994 0 + 43171 TIP3 6302 TIP3 H1 HT 0.417000 1.00800 0 + 43172 TIP3 6302 TIP3 H2 HT 0.417000 1.00800 0 + 43173 TIP3 6303 TIP3 OH2 OT -0.834000 15.9994 0 + 43174 TIP3 6303 TIP3 H1 HT 0.417000 1.00800 0 + 43175 TIP3 6303 TIP3 H2 HT 0.417000 1.00800 0 + 43176 TIP3 6304 TIP3 OH2 OT -0.834000 15.9994 0 + 43177 TIP3 6304 TIP3 H1 HT 0.417000 1.00800 0 + 43178 TIP3 6304 TIP3 H2 HT 0.417000 1.00800 0 + 43179 TIP3 6305 TIP3 OH2 OT -0.834000 15.9994 0 + 43180 TIP3 6305 TIP3 H1 HT 0.417000 1.00800 0 + 43181 TIP3 6305 TIP3 H2 HT 0.417000 1.00800 0 + 43182 TIP3 6306 TIP3 OH2 OT -0.834000 15.9994 0 + 43183 TIP3 6306 TIP3 H1 HT 0.417000 1.00800 0 + 43184 TIP3 6306 TIP3 H2 HT 0.417000 1.00800 0 + 43185 TIP3 6307 TIP3 OH2 OT -0.834000 15.9994 0 + 43186 TIP3 6307 TIP3 H1 HT 0.417000 1.00800 0 + 43187 TIP3 6307 TIP3 H2 HT 0.417000 1.00800 0 + 43188 TIP3 6308 TIP3 OH2 OT -0.834000 15.9994 0 + 43189 TIP3 6308 TIP3 H1 HT 0.417000 1.00800 0 + 43190 TIP3 6308 TIP3 H2 HT 0.417000 1.00800 0 + 43191 TIP3 6309 TIP3 OH2 OT -0.834000 15.9994 0 + 43192 TIP3 6309 TIP3 H1 HT 0.417000 1.00800 0 + 43193 TIP3 6309 TIP3 H2 HT 0.417000 1.00800 0 + 43194 TIP3 6310 TIP3 OH2 OT -0.834000 15.9994 0 + 43195 TIP3 6310 TIP3 H1 HT 0.417000 1.00800 0 + 43196 TIP3 6310 TIP3 H2 HT 0.417000 1.00800 0 + 43197 TIP3 6311 TIP3 OH2 OT -0.834000 15.9994 0 + 43198 TIP3 6311 TIP3 H1 HT 0.417000 1.00800 0 + 43199 TIP3 6311 TIP3 H2 HT 0.417000 1.00800 0 + 43200 TIP3 6312 TIP3 OH2 OT -0.834000 15.9994 0 + 43201 TIP3 6312 TIP3 H1 HT 0.417000 1.00800 0 + 43202 TIP3 6312 TIP3 H2 HT 0.417000 1.00800 0 + 43203 TIP3 6313 TIP3 OH2 OT -0.834000 15.9994 0 + 43204 TIP3 6313 TIP3 H1 HT 0.417000 1.00800 0 + 43205 TIP3 6313 TIP3 H2 HT 0.417000 1.00800 0 + 43206 TIP3 6314 TIP3 OH2 OT -0.834000 15.9994 0 + 43207 TIP3 6314 TIP3 H1 HT 0.417000 1.00800 0 + 43208 TIP3 6314 TIP3 H2 HT 0.417000 1.00800 0 + 43209 TIP3 6315 TIP3 OH2 OT -0.834000 15.9994 0 + 43210 TIP3 6315 TIP3 H1 HT 0.417000 1.00800 0 + 43211 TIP3 6315 TIP3 H2 HT 0.417000 1.00800 0 + 43212 TIP3 6316 TIP3 OH2 OT -0.834000 15.9994 0 + 43213 TIP3 6316 TIP3 H1 HT 0.417000 1.00800 0 + 43214 TIP3 6316 TIP3 H2 HT 0.417000 1.00800 0 + 43215 TIP3 6317 TIP3 OH2 OT -0.834000 15.9994 0 + 43216 TIP3 6317 TIP3 H1 HT 0.417000 1.00800 0 + 43217 TIP3 6317 TIP3 H2 HT 0.417000 1.00800 0 + 43218 TIP3 6318 TIP3 OH2 OT -0.834000 15.9994 0 + 43219 TIP3 6318 TIP3 H1 HT 0.417000 1.00800 0 + 43220 TIP3 6318 TIP3 H2 HT 0.417000 1.00800 0 + 43221 TIP3 6319 TIP3 OH2 OT -0.834000 15.9994 0 + 43222 TIP3 6319 TIP3 H1 HT 0.417000 1.00800 0 + 43223 TIP3 6319 TIP3 H2 HT 0.417000 1.00800 0 + 43224 TIP3 6320 TIP3 OH2 OT -0.834000 15.9994 0 + 43225 TIP3 6320 TIP3 H1 HT 0.417000 1.00800 0 + 43226 TIP3 6320 TIP3 H2 HT 0.417000 1.00800 0 + 43227 TIP3 6321 TIP3 OH2 OT -0.834000 15.9994 0 + 43228 TIP3 6321 TIP3 H1 HT 0.417000 1.00800 0 + 43229 TIP3 6321 TIP3 H2 HT 0.417000 1.00800 0 + 43230 TIP3 6322 TIP3 OH2 OT -0.834000 15.9994 0 + 43231 TIP3 6322 TIP3 H1 HT 0.417000 1.00800 0 + 43232 TIP3 6322 TIP3 H2 HT 0.417000 1.00800 0 + 43233 TIP3 6323 TIP3 OH2 OT -0.834000 15.9994 0 + 43234 TIP3 6323 TIP3 H1 HT 0.417000 1.00800 0 + 43235 TIP3 6323 TIP3 H2 HT 0.417000 1.00800 0 + 43236 TIP3 6324 TIP3 OH2 OT -0.834000 15.9994 0 + 43237 TIP3 6324 TIP3 H1 HT 0.417000 1.00800 0 + 43238 TIP3 6324 TIP3 H2 HT 0.417000 1.00800 0 + 43239 TIP3 6325 TIP3 OH2 OT -0.834000 15.9994 0 + 43240 TIP3 6325 TIP3 H1 HT 0.417000 1.00800 0 + 43241 TIP3 6325 TIP3 H2 HT 0.417000 1.00800 0 + 43242 TIP3 6326 TIP3 OH2 OT -0.834000 15.9994 0 + 43243 TIP3 6326 TIP3 H1 HT 0.417000 1.00800 0 + 43244 TIP3 6326 TIP3 H2 HT 0.417000 1.00800 0 + 43245 TIP3 6327 TIP3 OH2 OT -0.834000 15.9994 0 + 43246 TIP3 6327 TIP3 H1 HT 0.417000 1.00800 0 + 43247 TIP3 6327 TIP3 H2 HT 0.417000 1.00800 0 + 43248 TIP3 6328 TIP3 OH2 OT -0.834000 15.9994 0 + 43249 TIP3 6328 TIP3 H1 HT 0.417000 1.00800 0 + 43250 TIP3 6328 TIP3 H2 HT 0.417000 1.00800 0 + 43251 TIP3 6329 TIP3 OH2 OT -0.834000 15.9994 0 + 43252 TIP3 6329 TIP3 H1 HT 0.417000 1.00800 0 + 43253 TIP3 6329 TIP3 H2 HT 0.417000 1.00800 0 + 43254 TIP3 6330 TIP3 OH2 OT -0.834000 15.9994 0 + 43255 TIP3 6330 TIP3 H1 HT 0.417000 1.00800 0 + 43256 TIP3 6330 TIP3 H2 HT 0.417000 1.00800 0 + 43257 TIP3 6331 TIP3 OH2 OT -0.834000 15.9994 0 + 43258 TIP3 6331 TIP3 H1 HT 0.417000 1.00800 0 + 43259 TIP3 6331 TIP3 H2 HT 0.417000 1.00800 0 + 43260 TIP3 6332 TIP3 OH2 OT -0.834000 15.9994 0 + 43261 TIP3 6332 TIP3 H1 HT 0.417000 1.00800 0 + 43262 TIP3 6332 TIP3 H2 HT 0.417000 1.00800 0 + 43263 TIP3 6333 TIP3 OH2 OT -0.834000 15.9994 0 + 43264 TIP3 6333 TIP3 H1 HT 0.417000 1.00800 0 + 43265 TIP3 6333 TIP3 H2 HT 0.417000 1.00800 0 + 43266 TIP3 6334 TIP3 OH2 OT -0.834000 15.9994 0 + 43267 TIP3 6334 TIP3 H1 HT 0.417000 1.00800 0 + 43268 TIP3 6334 TIP3 H2 HT 0.417000 1.00800 0 + 43269 TIP3 6335 TIP3 OH2 OT -0.834000 15.9994 0 + 43270 TIP3 6335 TIP3 H1 HT 0.417000 1.00800 0 + 43271 TIP3 6335 TIP3 H2 HT 0.417000 1.00800 0 + 43272 TIP3 6336 TIP3 OH2 OT -0.834000 15.9994 0 + 43273 TIP3 6336 TIP3 H1 HT 0.417000 1.00800 0 + 43274 TIP3 6336 TIP3 H2 HT 0.417000 1.00800 0 + 43275 TIP3 6337 TIP3 OH2 OT -0.834000 15.9994 0 + 43276 TIP3 6337 TIP3 H1 HT 0.417000 1.00800 0 + 43277 TIP3 6337 TIP3 H2 HT 0.417000 1.00800 0 + 43278 TIP3 6338 TIP3 OH2 OT -0.834000 15.9994 0 + 43279 TIP3 6338 TIP3 H1 HT 0.417000 1.00800 0 + 43280 TIP3 6338 TIP3 H2 HT 0.417000 1.00800 0 + 43281 TIP3 6339 TIP3 OH2 OT -0.834000 15.9994 0 + 43282 TIP3 6339 TIP3 H1 HT 0.417000 1.00800 0 + 43283 TIP3 6339 TIP3 H2 HT 0.417000 1.00800 0 + 43284 TIP3 6340 TIP3 OH2 OT -0.834000 15.9994 0 + 43285 TIP3 6340 TIP3 H1 HT 0.417000 1.00800 0 + 43286 TIP3 6340 TIP3 H2 HT 0.417000 1.00800 0 + 43287 TIP3 6341 TIP3 OH2 OT -0.834000 15.9994 0 + 43288 TIP3 6341 TIP3 H1 HT 0.417000 1.00800 0 + 43289 TIP3 6341 TIP3 H2 HT 0.417000 1.00800 0 + 43290 TIP3 6342 TIP3 OH2 OT -0.834000 15.9994 0 + 43291 TIP3 6342 TIP3 H1 HT 0.417000 1.00800 0 + 43292 TIP3 6342 TIP3 H2 HT 0.417000 1.00800 0 + 43293 TIP3 6343 TIP3 OH2 OT -0.834000 15.9994 0 + 43294 TIP3 6343 TIP3 H1 HT 0.417000 1.00800 0 + 43295 TIP3 6343 TIP3 H2 HT 0.417000 1.00800 0 + 43296 TIP3 6344 TIP3 OH2 OT -0.834000 15.9994 0 + 43297 TIP3 6344 TIP3 H1 HT 0.417000 1.00800 0 + 43298 TIP3 6344 TIP3 H2 HT 0.417000 1.00800 0 + 43299 TIP3 6345 TIP3 OH2 OT -0.834000 15.9994 0 + 43300 TIP3 6345 TIP3 H1 HT 0.417000 1.00800 0 + 43301 TIP3 6345 TIP3 H2 HT 0.417000 1.00800 0 + 43302 TIP3 6346 TIP3 OH2 OT -0.834000 15.9994 0 + 43303 TIP3 6346 TIP3 H1 HT 0.417000 1.00800 0 + 43304 TIP3 6346 TIP3 H2 HT 0.417000 1.00800 0 + 43305 TIP3 6347 TIP3 OH2 OT -0.834000 15.9994 0 + 43306 TIP3 6347 TIP3 H1 HT 0.417000 1.00800 0 + 43307 TIP3 6347 TIP3 H2 HT 0.417000 1.00800 0 + 43308 TIP3 6348 TIP3 OH2 OT -0.834000 15.9994 0 + 43309 TIP3 6348 TIP3 H1 HT 0.417000 1.00800 0 + 43310 TIP3 6348 TIP3 H2 HT 0.417000 1.00800 0 + 43311 TIP3 6349 TIP3 OH2 OT -0.834000 15.9994 0 + 43312 TIP3 6349 TIP3 H1 HT 0.417000 1.00800 0 + 43313 TIP3 6349 TIP3 H2 HT 0.417000 1.00800 0 + 43314 TIP3 6350 TIP3 OH2 OT -0.834000 15.9994 0 + 43315 TIP3 6350 TIP3 H1 HT 0.417000 1.00800 0 + 43316 TIP3 6350 TIP3 H2 HT 0.417000 1.00800 0 + 43317 TIP3 6351 TIP3 OH2 OT -0.834000 15.9994 0 + 43318 TIP3 6351 TIP3 H1 HT 0.417000 1.00800 0 + 43319 TIP3 6351 TIP3 H2 HT 0.417000 1.00800 0 + 43320 TIP3 6352 TIP3 OH2 OT -0.834000 15.9994 0 + 43321 TIP3 6352 TIP3 H1 HT 0.417000 1.00800 0 + 43322 TIP3 6352 TIP3 H2 HT 0.417000 1.00800 0 + 43323 TIP3 6353 TIP3 OH2 OT -0.834000 15.9994 0 + 43324 TIP3 6353 TIP3 H1 HT 0.417000 1.00800 0 + 43325 TIP3 6353 TIP3 H2 HT 0.417000 1.00800 0 + 43326 TIP3 6354 TIP3 OH2 OT -0.834000 15.9994 0 + 43327 TIP3 6354 TIP3 H1 HT 0.417000 1.00800 0 + 43328 TIP3 6354 TIP3 H2 HT 0.417000 1.00800 0 + 43329 TIP3 6355 TIP3 OH2 OT -0.834000 15.9994 0 + 43330 TIP3 6355 TIP3 H1 HT 0.417000 1.00800 0 + 43331 TIP3 6355 TIP3 H2 HT 0.417000 1.00800 0 + 43332 TIP3 6356 TIP3 OH2 OT -0.834000 15.9994 0 + 43333 TIP3 6356 TIP3 H1 HT 0.417000 1.00800 0 + 43334 TIP3 6356 TIP3 H2 HT 0.417000 1.00800 0 + 43335 TIP3 6357 TIP3 OH2 OT -0.834000 15.9994 0 + 43336 TIP3 6357 TIP3 H1 HT 0.417000 1.00800 0 + 43337 TIP3 6357 TIP3 H2 HT 0.417000 1.00800 0 + 43338 TIP3 6358 TIP3 OH2 OT -0.834000 15.9994 0 + 43339 TIP3 6358 TIP3 H1 HT 0.417000 1.00800 0 + 43340 TIP3 6358 TIP3 H2 HT 0.417000 1.00800 0 + 43341 TIP3 6359 TIP3 OH2 OT -0.834000 15.9994 0 + 43342 TIP3 6359 TIP3 H1 HT 0.417000 1.00800 0 + 43343 TIP3 6359 TIP3 H2 HT 0.417000 1.00800 0 + 43344 TIP3 6360 TIP3 OH2 OT -0.834000 15.9994 0 + 43345 TIP3 6360 TIP3 H1 HT 0.417000 1.00800 0 + 43346 TIP3 6360 TIP3 H2 HT 0.417000 1.00800 0 + 43347 TIP3 6361 TIP3 OH2 OT -0.834000 15.9994 0 + 43348 TIP3 6361 TIP3 H1 HT 0.417000 1.00800 0 + 43349 TIP3 6361 TIP3 H2 HT 0.417000 1.00800 0 + 43350 TIP3 6362 TIP3 OH2 OT -0.834000 15.9994 0 + 43351 TIP3 6362 TIP3 H1 HT 0.417000 1.00800 0 + 43352 TIP3 6362 TIP3 H2 HT 0.417000 1.00800 0 + 43353 TIP3 6363 TIP3 OH2 OT -0.834000 15.9994 0 + 43354 TIP3 6363 TIP3 H1 HT 0.417000 1.00800 0 + 43355 TIP3 6363 TIP3 H2 HT 0.417000 1.00800 0 + 43356 TIP3 6364 TIP3 OH2 OT -0.834000 15.9994 0 + 43357 TIP3 6364 TIP3 H1 HT 0.417000 1.00800 0 + 43358 TIP3 6364 TIP3 H2 HT 0.417000 1.00800 0 + 43359 TIP3 6365 TIP3 OH2 OT -0.834000 15.9994 0 + 43360 TIP3 6365 TIP3 H1 HT 0.417000 1.00800 0 + 43361 TIP3 6365 TIP3 H2 HT 0.417000 1.00800 0 + 43362 TIP3 6366 TIP3 OH2 OT -0.834000 15.9994 0 + 43363 TIP3 6366 TIP3 H1 HT 0.417000 1.00800 0 + 43364 TIP3 6366 TIP3 H2 HT 0.417000 1.00800 0 + 43365 TIP3 6367 TIP3 OH2 OT -0.834000 15.9994 0 + 43366 TIP3 6367 TIP3 H1 HT 0.417000 1.00800 0 + 43367 TIP3 6367 TIP3 H2 HT 0.417000 1.00800 0 + 43368 TIP3 6368 TIP3 OH2 OT -0.834000 15.9994 0 + 43369 TIP3 6368 TIP3 H1 HT 0.417000 1.00800 0 + 43370 TIP3 6368 TIP3 H2 HT 0.417000 1.00800 0 + 43371 TIP3 6369 TIP3 OH2 OT -0.834000 15.9994 0 + 43372 TIP3 6369 TIP3 H1 HT 0.417000 1.00800 0 + 43373 TIP3 6369 TIP3 H2 HT 0.417000 1.00800 0 + 43374 TIP3 6370 TIP3 OH2 OT -0.834000 15.9994 0 + 43375 TIP3 6370 TIP3 H1 HT 0.417000 1.00800 0 + 43376 TIP3 6370 TIP3 H2 HT 0.417000 1.00800 0 + 43377 TIP3 6371 TIP3 OH2 OT -0.834000 15.9994 0 + 43378 TIP3 6371 TIP3 H1 HT 0.417000 1.00800 0 + 43379 TIP3 6371 TIP3 H2 HT 0.417000 1.00800 0 + 43380 TIP3 6372 TIP3 OH2 OT -0.834000 15.9994 0 + 43381 TIP3 6372 TIP3 H1 HT 0.417000 1.00800 0 + 43382 TIP3 6372 TIP3 H2 HT 0.417000 1.00800 0 + 43383 TIP3 6373 TIP3 OH2 OT -0.834000 15.9994 0 + 43384 TIP3 6373 TIP3 H1 HT 0.417000 1.00800 0 + 43385 TIP3 6373 TIP3 H2 HT 0.417000 1.00800 0 + 43386 TIP3 6374 TIP3 OH2 OT -0.834000 15.9994 0 + 43387 TIP3 6374 TIP3 H1 HT 0.417000 1.00800 0 + 43388 TIP3 6374 TIP3 H2 HT 0.417000 1.00800 0 + 43389 TIP3 6375 TIP3 OH2 OT -0.834000 15.9994 0 + 43390 TIP3 6375 TIP3 H1 HT 0.417000 1.00800 0 + 43391 TIP3 6375 TIP3 H2 HT 0.417000 1.00800 0 + 43392 TIP3 6376 TIP3 OH2 OT -0.834000 15.9994 0 + 43393 TIP3 6376 TIP3 H1 HT 0.417000 1.00800 0 + 43394 TIP3 6376 TIP3 H2 HT 0.417000 1.00800 0 + 43395 TIP3 6377 TIP3 OH2 OT -0.834000 15.9994 0 + 43396 TIP3 6377 TIP3 H1 HT 0.417000 1.00800 0 + 43397 TIP3 6377 TIP3 H2 HT 0.417000 1.00800 0 + 43398 TIP3 6378 TIP3 OH2 OT -0.834000 15.9994 0 + 43399 TIP3 6378 TIP3 H1 HT 0.417000 1.00800 0 + 43400 TIP3 6378 TIP3 H2 HT 0.417000 1.00800 0 + 43401 TIP3 6379 TIP3 OH2 OT -0.834000 15.9994 0 + 43402 TIP3 6379 TIP3 H1 HT 0.417000 1.00800 0 + 43403 TIP3 6379 TIP3 H2 HT 0.417000 1.00800 0 + 43404 TIP3 6380 TIP3 OH2 OT -0.834000 15.9994 0 + 43405 TIP3 6380 TIP3 H1 HT 0.417000 1.00800 0 + 43406 TIP3 6380 TIP3 H2 HT 0.417000 1.00800 0 + 43407 TIP3 6381 TIP3 OH2 OT -0.834000 15.9994 0 + 43408 TIP3 6381 TIP3 H1 HT 0.417000 1.00800 0 + 43409 TIP3 6381 TIP3 H2 HT 0.417000 1.00800 0 + 43410 TIP3 6382 TIP3 OH2 OT -0.834000 15.9994 0 + 43411 TIP3 6382 TIP3 H1 HT 0.417000 1.00800 0 + 43412 TIP3 6382 TIP3 H2 HT 0.417000 1.00800 0 + 43413 TIP3 6383 TIP3 OH2 OT -0.834000 15.9994 0 + 43414 TIP3 6383 TIP3 H1 HT 0.417000 1.00800 0 + 43415 TIP3 6383 TIP3 H2 HT 0.417000 1.00800 0 + 43416 TIP3 6384 TIP3 OH2 OT -0.834000 15.9994 0 + 43417 TIP3 6384 TIP3 H1 HT 0.417000 1.00800 0 + 43418 TIP3 6384 TIP3 H2 HT 0.417000 1.00800 0 + 43419 TIP3 6385 TIP3 OH2 OT -0.834000 15.9994 0 + 43420 TIP3 6385 TIP3 H1 HT 0.417000 1.00800 0 + 43421 TIP3 6385 TIP3 H2 HT 0.417000 1.00800 0 + 43422 TIP3 6386 TIP3 OH2 OT -0.834000 15.9994 0 + 43423 TIP3 6386 TIP3 H1 HT 0.417000 1.00800 0 + 43424 TIP3 6386 TIP3 H2 HT 0.417000 1.00800 0 + 43425 TIP3 6387 TIP3 OH2 OT -0.834000 15.9994 0 + 43426 TIP3 6387 TIP3 H1 HT 0.417000 1.00800 0 + 43427 TIP3 6387 TIP3 H2 HT 0.417000 1.00800 0 + 43428 TIP3 6388 TIP3 OH2 OT -0.834000 15.9994 0 + 43429 TIP3 6388 TIP3 H1 HT 0.417000 1.00800 0 + 43430 TIP3 6388 TIP3 H2 HT 0.417000 1.00800 0 + 43431 TIP3 6389 TIP3 OH2 OT -0.834000 15.9994 0 + 43432 TIP3 6389 TIP3 H1 HT 0.417000 1.00800 0 + 43433 TIP3 6389 TIP3 H2 HT 0.417000 1.00800 0 + 43434 TIP3 6390 TIP3 OH2 OT -0.834000 15.9994 0 + 43435 TIP3 6390 TIP3 H1 HT 0.417000 1.00800 0 + 43436 TIP3 6390 TIP3 H2 HT 0.417000 1.00800 0 + 43437 TIP3 6391 TIP3 OH2 OT -0.834000 15.9994 0 + 43438 TIP3 6391 TIP3 H1 HT 0.417000 1.00800 0 + 43439 TIP3 6391 TIP3 H2 HT 0.417000 1.00800 0 + 43440 TIP3 6392 TIP3 OH2 OT -0.834000 15.9994 0 + 43441 TIP3 6392 TIP3 H1 HT 0.417000 1.00800 0 + 43442 TIP3 6392 TIP3 H2 HT 0.417000 1.00800 0 + 43443 TIP3 6393 TIP3 OH2 OT -0.834000 15.9994 0 + 43444 TIP3 6393 TIP3 H1 HT 0.417000 1.00800 0 + 43445 TIP3 6393 TIP3 H2 HT 0.417000 1.00800 0 + 43446 TIP3 6394 TIP3 OH2 OT -0.834000 15.9994 0 + 43447 TIP3 6394 TIP3 H1 HT 0.417000 1.00800 0 + 43448 TIP3 6394 TIP3 H2 HT 0.417000 1.00800 0 + 43449 TIP3 6395 TIP3 OH2 OT -0.834000 15.9994 0 + 43450 TIP3 6395 TIP3 H1 HT 0.417000 1.00800 0 + 43451 TIP3 6395 TIP3 H2 HT 0.417000 1.00800 0 + 43452 TIP3 6396 TIP3 OH2 OT -0.834000 15.9994 0 + 43453 TIP3 6396 TIP3 H1 HT 0.417000 1.00800 0 + 43454 TIP3 6396 TIP3 H2 HT 0.417000 1.00800 0 + 43455 TIP3 6397 TIP3 OH2 OT -0.834000 15.9994 0 + 43456 TIP3 6397 TIP3 H1 HT 0.417000 1.00800 0 + 43457 TIP3 6397 TIP3 H2 HT 0.417000 1.00800 0 + 43458 TIP3 6398 TIP3 OH2 OT -0.834000 15.9994 0 + 43459 TIP3 6398 TIP3 H1 HT 0.417000 1.00800 0 + 43460 TIP3 6398 TIP3 H2 HT 0.417000 1.00800 0 + 43461 TIP3 6399 TIP3 OH2 OT -0.834000 15.9994 0 + 43462 TIP3 6399 TIP3 H1 HT 0.417000 1.00800 0 + 43463 TIP3 6399 TIP3 H2 HT 0.417000 1.00800 0 + 43464 TIP3 6400 TIP3 OH2 OT -0.834000 15.9994 0 + 43465 TIP3 6400 TIP3 H1 HT 0.417000 1.00800 0 + 43466 TIP3 6400 TIP3 H2 HT 0.417000 1.00800 0 + 43467 TIP3 6401 TIP3 OH2 OT -0.834000 15.9994 0 + 43468 TIP3 6401 TIP3 H1 HT 0.417000 1.00800 0 + 43469 TIP3 6401 TIP3 H2 HT 0.417000 1.00800 0 + 43470 TIP3 6402 TIP3 OH2 OT -0.834000 15.9994 0 + 43471 TIP3 6402 TIP3 H1 HT 0.417000 1.00800 0 + 43472 TIP3 6402 TIP3 H2 HT 0.417000 1.00800 0 + 43473 TIP3 6403 TIP3 OH2 OT -0.834000 15.9994 0 + 43474 TIP3 6403 TIP3 H1 HT 0.417000 1.00800 0 + 43475 TIP3 6403 TIP3 H2 HT 0.417000 1.00800 0 + 43476 TIP3 6404 TIP3 OH2 OT -0.834000 15.9994 0 + 43477 TIP3 6404 TIP3 H1 HT 0.417000 1.00800 0 + 43478 TIP3 6404 TIP3 H2 HT 0.417000 1.00800 0 + 43479 TIP3 6405 TIP3 OH2 OT -0.834000 15.9994 0 + 43480 TIP3 6405 TIP3 H1 HT 0.417000 1.00800 0 + 43481 TIP3 6405 TIP3 H2 HT 0.417000 1.00800 0 + 43482 TIP3 6406 TIP3 OH2 OT -0.834000 15.9994 0 + 43483 TIP3 6406 TIP3 H1 HT 0.417000 1.00800 0 + 43484 TIP3 6406 TIP3 H2 HT 0.417000 1.00800 0 + 43485 TIP3 6407 TIP3 OH2 OT -0.834000 15.9994 0 + 43486 TIP3 6407 TIP3 H1 HT 0.417000 1.00800 0 + 43487 TIP3 6407 TIP3 H2 HT 0.417000 1.00800 0 + 43488 TIP3 6408 TIP3 OH2 OT -0.834000 15.9994 0 + 43489 TIP3 6408 TIP3 H1 HT 0.417000 1.00800 0 + 43490 TIP3 6408 TIP3 H2 HT 0.417000 1.00800 0 + 43491 TIP3 6409 TIP3 OH2 OT -0.834000 15.9994 0 + 43492 TIP3 6409 TIP3 H1 HT 0.417000 1.00800 0 + 43493 TIP3 6409 TIP3 H2 HT 0.417000 1.00800 0 + 43494 TIP3 6410 TIP3 OH2 OT -0.834000 15.9994 0 + 43495 TIP3 6410 TIP3 H1 HT 0.417000 1.00800 0 + 43496 TIP3 6410 TIP3 H2 HT 0.417000 1.00800 0 + 43497 TIP3 6411 TIP3 OH2 OT -0.834000 15.9994 0 + 43498 TIP3 6411 TIP3 H1 HT 0.417000 1.00800 0 + 43499 TIP3 6411 TIP3 H2 HT 0.417000 1.00800 0 + 43500 TIP3 6412 TIP3 OH2 OT -0.834000 15.9994 0 + 43501 TIP3 6412 TIP3 H1 HT 0.417000 1.00800 0 + 43502 TIP3 6412 TIP3 H2 HT 0.417000 1.00800 0 + 43503 TIP3 6413 TIP3 OH2 OT -0.834000 15.9994 0 + 43504 TIP3 6413 TIP3 H1 HT 0.417000 1.00800 0 + 43505 TIP3 6413 TIP3 H2 HT 0.417000 1.00800 0 + 43506 TIP3 6414 TIP3 OH2 OT -0.834000 15.9994 0 + 43507 TIP3 6414 TIP3 H1 HT 0.417000 1.00800 0 + 43508 TIP3 6414 TIP3 H2 HT 0.417000 1.00800 0 + 43509 TIP3 6415 TIP3 OH2 OT -0.834000 15.9994 0 + 43510 TIP3 6415 TIP3 H1 HT 0.417000 1.00800 0 + 43511 TIP3 6415 TIP3 H2 HT 0.417000 1.00800 0 + 43512 TIP3 6416 TIP3 OH2 OT -0.834000 15.9994 0 + 43513 TIP3 6416 TIP3 H1 HT 0.417000 1.00800 0 + 43514 TIP3 6416 TIP3 H2 HT 0.417000 1.00800 0 + 43515 TIP3 6417 TIP3 OH2 OT -0.834000 15.9994 0 + 43516 TIP3 6417 TIP3 H1 HT 0.417000 1.00800 0 + 43517 TIP3 6417 TIP3 H2 HT 0.417000 1.00800 0 + 43518 TIP3 6418 TIP3 OH2 OT -0.834000 15.9994 0 + 43519 TIP3 6418 TIP3 H1 HT 0.417000 1.00800 0 + 43520 TIP3 6418 TIP3 H2 HT 0.417000 1.00800 0 + 43521 TIP3 6419 TIP3 OH2 OT -0.834000 15.9994 0 + 43522 TIP3 6419 TIP3 H1 HT 0.417000 1.00800 0 + 43523 TIP3 6419 TIP3 H2 HT 0.417000 1.00800 0 + 43524 TIP3 6420 TIP3 OH2 OT -0.834000 15.9994 0 + 43525 TIP3 6420 TIP3 H1 HT 0.417000 1.00800 0 + 43526 TIP3 6420 TIP3 H2 HT 0.417000 1.00800 0 + 43527 TIP3 6421 TIP3 OH2 OT -0.834000 15.9994 0 + 43528 TIP3 6421 TIP3 H1 HT 0.417000 1.00800 0 + 43529 TIP3 6421 TIP3 H2 HT 0.417000 1.00800 0 + 43530 TIP3 6422 TIP3 OH2 OT -0.834000 15.9994 0 + 43531 TIP3 6422 TIP3 H1 HT 0.417000 1.00800 0 + 43532 TIP3 6422 TIP3 H2 HT 0.417000 1.00800 0 + 43533 TIP3 6423 TIP3 OH2 OT -0.834000 15.9994 0 + 43534 TIP3 6423 TIP3 H1 HT 0.417000 1.00800 0 + 43535 TIP3 6423 TIP3 H2 HT 0.417000 1.00800 0 + 43536 TIP3 6424 TIP3 OH2 OT -0.834000 15.9994 0 + 43537 TIP3 6424 TIP3 H1 HT 0.417000 1.00800 0 + 43538 TIP3 6424 TIP3 H2 HT 0.417000 1.00800 0 + 43539 TIP3 6425 TIP3 OH2 OT -0.834000 15.9994 0 + 43540 TIP3 6425 TIP3 H1 HT 0.417000 1.00800 0 + 43541 TIP3 6425 TIP3 H2 HT 0.417000 1.00800 0 + 43542 TIP3 6426 TIP3 OH2 OT -0.834000 15.9994 0 + 43543 TIP3 6426 TIP3 H1 HT 0.417000 1.00800 0 + 43544 TIP3 6426 TIP3 H2 HT 0.417000 1.00800 0 + 43545 TIP3 6427 TIP3 OH2 OT -0.834000 15.9994 0 + 43546 TIP3 6427 TIP3 H1 HT 0.417000 1.00800 0 + 43547 TIP3 6427 TIP3 H2 HT 0.417000 1.00800 0 + 43548 TIP3 6428 TIP3 OH2 OT -0.834000 15.9994 0 + 43549 TIP3 6428 TIP3 H1 HT 0.417000 1.00800 0 + 43550 TIP3 6428 TIP3 H2 HT 0.417000 1.00800 0 + 43551 TIP3 6429 TIP3 OH2 OT -0.834000 15.9994 0 + 43552 TIP3 6429 TIP3 H1 HT 0.417000 1.00800 0 + 43553 TIP3 6429 TIP3 H2 HT 0.417000 1.00800 0 + 43554 TIP3 6430 TIP3 OH2 OT -0.834000 15.9994 0 + 43555 TIP3 6430 TIP3 H1 HT 0.417000 1.00800 0 + 43556 TIP3 6430 TIP3 H2 HT 0.417000 1.00800 0 + 43557 TIP3 6431 TIP3 OH2 OT -0.834000 15.9994 0 + 43558 TIP3 6431 TIP3 H1 HT 0.417000 1.00800 0 + 43559 TIP3 6431 TIP3 H2 HT 0.417000 1.00800 0 + 43560 TIP3 6432 TIP3 OH2 OT -0.834000 15.9994 0 + 43561 TIP3 6432 TIP3 H1 HT 0.417000 1.00800 0 + 43562 TIP3 6432 TIP3 H2 HT 0.417000 1.00800 0 + 43563 TIP3 6433 TIP3 OH2 OT -0.834000 15.9994 0 + 43564 TIP3 6433 TIP3 H1 HT 0.417000 1.00800 0 + 43565 TIP3 6433 TIP3 H2 HT 0.417000 1.00800 0 + 43566 TIP3 6434 TIP3 OH2 OT -0.834000 15.9994 0 + 43567 TIP3 6434 TIP3 H1 HT 0.417000 1.00800 0 + 43568 TIP3 6434 TIP3 H2 HT 0.417000 1.00800 0 + 43569 TIP3 6435 TIP3 OH2 OT -0.834000 15.9994 0 + 43570 TIP3 6435 TIP3 H1 HT 0.417000 1.00800 0 + 43571 TIP3 6435 TIP3 H2 HT 0.417000 1.00800 0 + 43572 TIP3 6436 TIP3 OH2 OT -0.834000 15.9994 0 + 43573 TIP3 6436 TIP3 H1 HT 0.417000 1.00800 0 + 43574 TIP3 6436 TIP3 H2 HT 0.417000 1.00800 0 + 43575 TIP3 6437 TIP3 OH2 OT -0.834000 15.9994 0 + 43576 TIP3 6437 TIP3 H1 HT 0.417000 1.00800 0 + 43577 TIP3 6437 TIP3 H2 HT 0.417000 1.00800 0 + 43578 TIP3 6438 TIP3 OH2 OT -0.834000 15.9994 0 + 43579 TIP3 6438 TIP3 H1 HT 0.417000 1.00800 0 + 43580 TIP3 6438 TIP3 H2 HT 0.417000 1.00800 0 + 43581 TIP3 6439 TIP3 OH2 OT -0.834000 15.9994 0 + 43582 TIP3 6439 TIP3 H1 HT 0.417000 1.00800 0 + 43583 TIP3 6439 TIP3 H2 HT 0.417000 1.00800 0 + 43584 TIP3 6440 TIP3 OH2 OT -0.834000 15.9994 0 + 43585 TIP3 6440 TIP3 H1 HT 0.417000 1.00800 0 + 43586 TIP3 6440 TIP3 H2 HT 0.417000 1.00800 0 + 43587 TIP3 6441 TIP3 OH2 OT -0.834000 15.9994 0 + 43588 TIP3 6441 TIP3 H1 HT 0.417000 1.00800 0 + 43589 TIP3 6441 TIP3 H2 HT 0.417000 1.00800 0 + 43590 TIP3 6442 TIP3 OH2 OT -0.834000 15.9994 0 + 43591 TIP3 6442 TIP3 H1 HT 0.417000 1.00800 0 + 43592 TIP3 6442 TIP3 H2 HT 0.417000 1.00800 0 + 43593 TIP3 6443 TIP3 OH2 OT -0.834000 15.9994 0 + 43594 TIP3 6443 TIP3 H1 HT 0.417000 1.00800 0 + 43595 TIP3 6443 TIP3 H2 HT 0.417000 1.00800 0 + 43596 TIP3 6444 TIP3 OH2 OT -0.834000 15.9994 0 + 43597 TIP3 6444 TIP3 H1 HT 0.417000 1.00800 0 + 43598 TIP3 6444 TIP3 H2 HT 0.417000 1.00800 0 + 43599 TIP3 6445 TIP3 OH2 OT -0.834000 15.9994 0 + 43600 TIP3 6445 TIP3 H1 HT 0.417000 1.00800 0 + 43601 TIP3 6445 TIP3 H2 HT 0.417000 1.00800 0 + 43602 TIP3 6446 TIP3 OH2 OT -0.834000 15.9994 0 + 43603 TIP3 6446 TIP3 H1 HT 0.417000 1.00800 0 + 43604 TIP3 6446 TIP3 H2 HT 0.417000 1.00800 0 + 43605 TIP3 6447 TIP3 OH2 OT -0.834000 15.9994 0 + 43606 TIP3 6447 TIP3 H1 HT 0.417000 1.00800 0 + 43607 TIP3 6447 TIP3 H2 HT 0.417000 1.00800 0 + 43608 TIP3 6448 TIP3 OH2 OT -0.834000 15.9994 0 + 43609 TIP3 6448 TIP3 H1 HT 0.417000 1.00800 0 + 43610 TIP3 6448 TIP3 H2 HT 0.417000 1.00800 0 + 43611 TIP3 6449 TIP3 OH2 OT -0.834000 15.9994 0 + 43612 TIP3 6449 TIP3 H1 HT 0.417000 1.00800 0 + 43613 TIP3 6449 TIP3 H2 HT 0.417000 1.00800 0 + 43614 TIP3 6450 TIP3 OH2 OT -0.834000 15.9994 0 + 43615 TIP3 6450 TIP3 H1 HT 0.417000 1.00800 0 + 43616 TIP3 6450 TIP3 H2 HT 0.417000 1.00800 0 + 43617 TIP3 6451 TIP3 OH2 OT -0.834000 15.9994 0 + 43618 TIP3 6451 TIP3 H1 HT 0.417000 1.00800 0 + 43619 TIP3 6451 TIP3 H2 HT 0.417000 1.00800 0 + 43620 TIP3 6452 TIP3 OH2 OT -0.834000 15.9994 0 + 43621 TIP3 6452 TIP3 H1 HT 0.417000 1.00800 0 + 43622 TIP3 6452 TIP3 H2 HT 0.417000 1.00800 0 + 43623 TIP3 6453 TIP3 OH2 OT -0.834000 15.9994 0 + 43624 TIP3 6453 TIP3 H1 HT 0.417000 1.00800 0 + 43625 TIP3 6453 TIP3 H2 HT 0.417000 1.00800 0 + 43626 TIP3 6454 TIP3 OH2 OT -0.834000 15.9994 0 + 43627 TIP3 6454 TIP3 H1 HT 0.417000 1.00800 0 + 43628 TIP3 6454 TIP3 H2 HT 0.417000 1.00800 0 + 43629 TIP3 6455 TIP3 OH2 OT -0.834000 15.9994 0 + 43630 TIP3 6455 TIP3 H1 HT 0.417000 1.00800 0 + 43631 TIP3 6455 TIP3 H2 HT 0.417000 1.00800 0 + 43632 TIP3 6456 TIP3 OH2 OT -0.834000 15.9994 0 + 43633 TIP3 6456 TIP3 H1 HT 0.417000 1.00800 0 + 43634 TIP3 6456 TIP3 H2 HT 0.417000 1.00800 0 + 43635 TIP3 6457 TIP3 OH2 OT -0.834000 15.9994 0 + 43636 TIP3 6457 TIP3 H1 HT 0.417000 1.00800 0 + 43637 TIP3 6457 TIP3 H2 HT 0.417000 1.00800 0 + 43638 TIP3 6458 TIP3 OH2 OT -0.834000 15.9994 0 + 43639 TIP3 6458 TIP3 H1 HT 0.417000 1.00800 0 + 43640 TIP3 6458 TIP3 H2 HT 0.417000 1.00800 0 + 43641 TIP3 6459 TIP3 OH2 OT -0.834000 15.9994 0 + 43642 TIP3 6459 TIP3 H1 HT 0.417000 1.00800 0 + 43643 TIP3 6459 TIP3 H2 HT 0.417000 1.00800 0 + 43644 TIP3 6460 TIP3 OH2 OT -0.834000 15.9994 0 + 43645 TIP3 6460 TIP3 H1 HT 0.417000 1.00800 0 + 43646 TIP3 6460 TIP3 H2 HT 0.417000 1.00800 0 + 43647 TIP3 6461 TIP3 OH2 OT -0.834000 15.9994 0 + 43648 TIP3 6461 TIP3 H1 HT 0.417000 1.00800 0 + 43649 TIP3 6461 TIP3 H2 HT 0.417000 1.00800 0 + 43650 TIP3 6462 TIP3 OH2 OT -0.834000 15.9994 0 + 43651 TIP3 6462 TIP3 H1 HT 0.417000 1.00800 0 + 43652 TIP3 6462 TIP3 H2 HT 0.417000 1.00800 0 + 43653 TIP3 6463 TIP3 OH2 OT -0.834000 15.9994 0 + 43654 TIP3 6463 TIP3 H1 HT 0.417000 1.00800 0 + 43655 TIP3 6463 TIP3 H2 HT 0.417000 1.00800 0 + 43656 TIP3 6464 TIP3 OH2 OT -0.834000 15.9994 0 + 43657 TIP3 6464 TIP3 H1 HT 0.417000 1.00800 0 + 43658 TIP3 6464 TIP3 H2 HT 0.417000 1.00800 0 + 43659 TIP3 6465 TIP3 OH2 OT -0.834000 15.9994 0 + 43660 TIP3 6465 TIP3 H1 HT 0.417000 1.00800 0 + 43661 TIP3 6465 TIP3 H2 HT 0.417000 1.00800 0 + 43662 TIP3 6466 TIP3 OH2 OT -0.834000 15.9994 0 + 43663 TIP3 6466 TIP3 H1 HT 0.417000 1.00800 0 + 43664 TIP3 6466 TIP3 H2 HT 0.417000 1.00800 0 + 43665 TIP3 6467 TIP3 OH2 OT -0.834000 15.9994 0 + 43666 TIP3 6467 TIP3 H1 HT 0.417000 1.00800 0 + 43667 TIP3 6467 TIP3 H2 HT 0.417000 1.00800 0 + 43668 TIP3 6468 TIP3 OH2 OT -0.834000 15.9994 0 + 43669 TIP3 6468 TIP3 H1 HT 0.417000 1.00800 0 + 43670 TIP3 6468 TIP3 H2 HT 0.417000 1.00800 0 + 43671 TIP3 6469 TIP3 OH2 OT -0.834000 15.9994 0 + 43672 TIP3 6469 TIP3 H1 HT 0.417000 1.00800 0 + 43673 TIP3 6469 TIP3 H2 HT 0.417000 1.00800 0 + 43674 TIP3 6470 TIP3 OH2 OT -0.834000 15.9994 0 + 43675 TIP3 6470 TIP3 H1 HT 0.417000 1.00800 0 + 43676 TIP3 6470 TIP3 H2 HT 0.417000 1.00800 0 + 43677 TIP3 6471 TIP3 OH2 OT -0.834000 15.9994 0 + 43678 TIP3 6471 TIP3 H1 HT 0.417000 1.00800 0 + 43679 TIP3 6471 TIP3 H2 HT 0.417000 1.00800 0 + 43680 TIP3 6472 TIP3 OH2 OT -0.834000 15.9994 0 + 43681 TIP3 6472 TIP3 H1 HT 0.417000 1.00800 0 + 43682 TIP3 6472 TIP3 H2 HT 0.417000 1.00800 0 + 43683 TIP3 6473 TIP3 OH2 OT -0.834000 15.9994 0 + 43684 TIP3 6473 TIP3 H1 HT 0.417000 1.00800 0 + 43685 TIP3 6473 TIP3 H2 HT 0.417000 1.00800 0 + 43686 TIP3 6474 TIP3 OH2 OT -0.834000 15.9994 0 + 43687 TIP3 6474 TIP3 H1 HT 0.417000 1.00800 0 + 43688 TIP3 6474 TIP3 H2 HT 0.417000 1.00800 0 + 43689 TIP3 6475 TIP3 OH2 OT -0.834000 15.9994 0 + 43690 TIP3 6475 TIP3 H1 HT 0.417000 1.00800 0 + 43691 TIP3 6475 TIP3 H2 HT 0.417000 1.00800 0 + 43692 TIP3 6476 TIP3 OH2 OT -0.834000 15.9994 0 + 43693 TIP3 6476 TIP3 H1 HT 0.417000 1.00800 0 + 43694 TIP3 6476 TIP3 H2 HT 0.417000 1.00800 0 + 43695 TIP3 6477 TIP3 OH2 OT -0.834000 15.9994 0 + 43696 TIP3 6477 TIP3 H1 HT 0.417000 1.00800 0 + 43697 TIP3 6477 TIP3 H2 HT 0.417000 1.00800 0 + 43698 TIP3 6478 TIP3 OH2 OT -0.834000 15.9994 0 + 43699 TIP3 6478 TIP3 H1 HT 0.417000 1.00800 0 + 43700 TIP3 6478 TIP3 H2 HT 0.417000 1.00800 0 + 43701 TIP3 6479 TIP3 OH2 OT -0.834000 15.9994 0 + 43702 TIP3 6479 TIP3 H1 HT 0.417000 1.00800 0 + 43703 TIP3 6479 TIP3 H2 HT 0.417000 1.00800 0 + 43704 TIP3 6480 TIP3 OH2 OT -0.834000 15.9994 0 + 43705 TIP3 6480 TIP3 H1 HT 0.417000 1.00800 0 + 43706 TIP3 6480 TIP3 H2 HT 0.417000 1.00800 0 + 43707 TIP3 6481 TIP3 OH2 OT -0.834000 15.9994 0 + 43708 TIP3 6481 TIP3 H1 HT 0.417000 1.00800 0 + 43709 TIP3 6481 TIP3 H2 HT 0.417000 1.00800 0 + 43710 TIP3 6482 TIP3 OH2 OT -0.834000 15.9994 0 + 43711 TIP3 6482 TIP3 H1 HT 0.417000 1.00800 0 + 43712 TIP3 6482 TIP3 H2 HT 0.417000 1.00800 0 + 43713 TIP3 6483 TIP3 OH2 OT -0.834000 15.9994 0 + 43714 TIP3 6483 TIP3 H1 HT 0.417000 1.00800 0 + 43715 TIP3 6483 TIP3 H2 HT 0.417000 1.00800 0 + 43716 TIP3 6484 TIP3 OH2 OT -0.834000 15.9994 0 + 43717 TIP3 6484 TIP3 H1 HT 0.417000 1.00800 0 + 43718 TIP3 6484 TIP3 H2 HT 0.417000 1.00800 0 + 43719 TIP3 6485 TIP3 OH2 OT -0.834000 15.9994 0 + 43720 TIP3 6485 TIP3 H1 HT 0.417000 1.00800 0 + 43721 TIP3 6485 TIP3 H2 HT 0.417000 1.00800 0 + 43722 TIP3 6486 TIP3 OH2 OT -0.834000 15.9994 0 + 43723 TIP3 6486 TIP3 H1 HT 0.417000 1.00800 0 + 43724 TIP3 6486 TIP3 H2 HT 0.417000 1.00800 0 + 43725 TIP3 6487 TIP3 OH2 OT -0.834000 15.9994 0 + 43726 TIP3 6487 TIP3 H1 HT 0.417000 1.00800 0 + 43727 TIP3 6487 TIP3 H2 HT 0.417000 1.00800 0 + 43728 TIP3 6488 TIP3 OH2 OT -0.834000 15.9994 0 + 43729 TIP3 6488 TIP3 H1 HT 0.417000 1.00800 0 + 43730 TIP3 6488 TIP3 H2 HT 0.417000 1.00800 0 + 43731 TIP3 6489 TIP3 OH2 OT -0.834000 15.9994 0 + 43732 TIP3 6489 TIP3 H1 HT 0.417000 1.00800 0 + 43733 TIP3 6489 TIP3 H2 HT 0.417000 1.00800 0 + 43734 TIP3 6490 TIP3 OH2 OT -0.834000 15.9994 0 + 43735 TIP3 6490 TIP3 H1 HT 0.417000 1.00800 0 + 43736 TIP3 6490 TIP3 H2 HT 0.417000 1.00800 0 + 43737 TIP3 6491 TIP3 OH2 OT -0.834000 15.9994 0 + 43738 TIP3 6491 TIP3 H1 HT 0.417000 1.00800 0 + 43739 TIP3 6491 TIP3 H2 HT 0.417000 1.00800 0 + 43740 TIP3 6492 TIP3 OH2 OT -0.834000 15.9994 0 + 43741 TIP3 6492 TIP3 H1 HT 0.417000 1.00800 0 + 43742 TIP3 6492 TIP3 H2 HT 0.417000 1.00800 0 + 43743 TIP3 6493 TIP3 OH2 OT -0.834000 15.9994 0 + 43744 TIP3 6493 TIP3 H1 HT 0.417000 1.00800 0 + 43745 TIP3 6493 TIP3 H2 HT 0.417000 1.00800 0 + 43746 TIP3 6494 TIP3 OH2 OT -0.834000 15.9994 0 + 43747 TIP3 6494 TIP3 H1 HT 0.417000 1.00800 0 + 43748 TIP3 6494 TIP3 H2 HT 0.417000 1.00800 0 + 43749 TIP3 6495 TIP3 OH2 OT -0.834000 15.9994 0 + 43750 TIP3 6495 TIP3 H1 HT 0.417000 1.00800 0 + 43751 TIP3 6495 TIP3 H2 HT 0.417000 1.00800 0 + 43752 TIP3 6496 TIP3 OH2 OT -0.834000 15.9994 0 + 43753 TIP3 6496 TIP3 H1 HT 0.417000 1.00800 0 + 43754 TIP3 6496 TIP3 H2 HT 0.417000 1.00800 0 + 43755 TIP3 6497 TIP3 OH2 OT -0.834000 15.9994 0 + 43756 TIP3 6497 TIP3 H1 HT 0.417000 1.00800 0 + 43757 TIP3 6497 TIP3 H2 HT 0.417000 1.00800 0 + 43758 TIP3 6498 TIP3 OH2 OT -0.834000 15.9994 0 + 43759 TIP3 6498 TIP3 H1 HT 0.417000 1.00800 0 + 43760 TIP3 6498 TIP3 H2 HT 0.417000 1.00800 0 + 43761 TIP3 6499 TIP3 OH2 OT -0.834000 15.9994 0 + 43762 TIP3 6499 TIP3 H1 HT 0.417000 1.00800 0 + 43763 TIP3 6499 TIP3 H2 HT 0.417000 1.00800 0 + 43764 TIP3 6500 TIP3 OH2 OT -0.834000 15.9994 0 + 43765 TIP3 6500 TIP3 H1 HT 0.417000 1.00800 0 + 43766 TIP3 6500 TIP3 H2 HT 0.417000 1.00800 0 + 43767 TIP3 6501 TIP3 OH2 OT -0.834000 15.9994 0 + 43768 TIP3 6501 TIP3 H1 HT 0.417000 1.00800 0 + 43769 TIP3 6501 TIP3 H2 HT 0.417000 1.00800 0 + 43770 TIP3 6502 TIP3 OH2 OT -0.834000 15.9994 0 + 43771 TIP3 6502 TIP3 H1 HT 0.417000 1.00800 0 + 43772 TIP3 6502 TIP3 H2 HT 0.417000 1.00800 0 + 43773 TIP3 6503 TIP3 OH2 OT -0.834000 15.9994 0 + 43774 TIP3 6503 TIP3 H1 HT 0.417000 1.00800 0 + 43775 TIP3 6503 TIP3 H2 HT 0.417000 1.00800 0 + 43776 TIP3 6504 TIP3 OH2 OT -0.834000 15.9994 0 + 43777 TIP3 6504 TIP3 H1 HT 0.417000 1.00800 0 + 43778 TIP3 6504 TIP3 H2 HT 0.417000 1.00800 0 + 43779 TIP3 6505 TIP3 OH2 OT -0.834000 15.9994 0 + 43780 TIP3 6505 TIP3 H1 HT 0.417000 1.00800 0 + 43781 TIP3 6505 TIP3 H2 HT 0.417000 1.00800 0 + 43782 TIP3 6506 TIP3 OH2 OT -0.834000 15.9994 0 + 43783 TIP3 6506 TIP3 H1 HT 0.417000 1.00800 0 + 43784 TIP3 6506 TIP3 H2 HT 0.417000 1.00800 0 + 43785 TIP3 6507 TIP3 OH2 OT -0.834000 15.9994 0 + 43786 TIP3 6507 TIP3 H1 HT 0.417000 1.00800 0 + 43787 TIP3 6507 TIP3 H2 HT 0.417000 1.00800 0 + 43788 TIP3 6508 TIP3 OH2 OT -0.834000 15.9994 0 + 43789 TIP3 6508 TIP3 H1 HT 0.417000 1.00800 0 + 43790 TIP3 6508 TIP3 H2 HT 0.417000 1.00800 0 + 43791 TIP3 6509 TIP3 OH2 OT -0.834000 15.9994 0 + 43792 TIP3 6509 TIP3 H1 HT 0.417000 1.00800 0 + 43793 TIP3 6509 TIP3 H2 HT 0.417000 1.00800 0 + 43794 TIP3 6510 TIP3 OH2 OT -0.834000 15.9994 0 + 43795 TIP3 6510 TIP3 H1 HT 0.417000 1.00800 0 + 43796 TIP3 6510 TIP3 H2 HT 0.417000 1.00800 0 + 43797 TIP3 6511 TIP3 OH2 OT -0.834000 15.9994 0 + 43798 TIP3 6511 TIP3 H1 HT 0.417000 1.00800 0 + 43799 TIP3 6511 TIP3 H2 HT 0.417000 1.00800 0 + 43800 TIP3 6512 TIP3 OH2 OT -0.834000 15.9994 0 + 43801 TIP3 6512 TIP3 H1 HT 0.417000 1.00800 0 + 43802 TIP3 6512 TIP3 H2 HT 0.417000 1.00800 0 + 43803 TIP3 6513 TIP3 OH2 OT -0.834000 15.9994 0 + 43804 TIP3 6513 TIP3 H1 HT 0.417000 1.00800 0 + 43805 TIP3 6513 TIP3 H2 HT 0.417000 1.00800 0 + 43806 TIP3 6514 TIP3 OH2 OT -0.834000 15.9994 0 + 43807 TIP3 6514 TIP3 H1 HT 0.417000 1.00800 0 + 43808 TIP3 6514 TIP3 H2 HT 0.417000 1.00800 0 + 43809 TIP3 6515 TIP3 OH2 OT -0.834000 15.9994 0 + 43810 TIP3 6515 TIP3 H1 HT 0.417000 1.00800 0 + 43811 TIP3 6515 TIP3 H2 HT 0.417000 1.00800 0 + 43812 TIP3 6516 TIP3 OH2 OT -0.834000 15.9994 0 + 43813 TIP3 6516 TIP3 H1 HT 0.417000 1.00800 0 + 43814 TIP3 6516 TIP3 H2 HT 0.417000 1.00800 0 + 43815 TIP3 6517 TIP3 OH2 OT -0.834000 15.9994 0 + 43816 TIP3 6517 TIP3 H1 HT 0.417000 1.00800 0 + 43817 TIP3 6517 TIP3 H2 HT 0.417000 1.00800 0 + 43818 TIP3 6518 TIP3 OH2 OT -0.834000 15.9994 0 + 43819 TIP3 6518 TIP3 H1 HT 0.417000 1.00800 0 + 43820 TIP3 6518 TIP3 H2 HT 0.417000 1.00800 0 + 43821 TIP3 6519 TIP3 OH2 OT -0.834000 15.9994 0 + 43822 TIP3 6519 TIP3 H1 HT 0.417000 1.00800 0 + 43823 TIP3 6519 TIP3 H2 HT 0.417000 1.00800 0 + 43824 TIP3 6520 TIP3 OH2 OT -0.834000 15.9994 0 + 43825 TIP3 6520 TIP3 H1 HT 0.417000 1.00800 0 + 43826 TIP3 6520 TIP3 H2 HT 0.417000 1.00800 0 + 43827 TIP3 6521 TIP3 OH2 OT -0.834000 15.9994 0 + 43828 TIP3 6521 TIP3 H1 HT 0.417000 1.00800 0 + 43829 TIP3 6521 TIP3 H2 HT 0.417000 1.00800 0 + 43830 TIP3 6522 TIP3 OH2 OT -0.834000 15.9994 0 + 43831 TIP3 6522 TIP3 H1 HT 0.417000 1.00800 0 + 43832 TIP3 6522 TIP3 H2 HT 0.417000 1.00800 0 + 43833 TIP3 6523 TIP3 OH2 OT -0.834000 15.9994 0 + 43834 TIP3 6523 TIP3 H1 HT 0.417000 1.00800 0 + 43835 TIP3 6523 TIP3 H2 HT 0.417000 1.00800 0 + 43836 TIP3 6524 TIP3 OH2 OT -0.834000 15.9994 0 + 43837 TIP3 6524 TIP3 H1 HT 0.417000 1.00800 0 + 43838 TIP3 6524 TIP3 H2 HT 0.417000 1.00800 0 + 43839 TIP3 6525 TIP3 OH2 OT -0.834000 15.9994 0 + 43840 TIP3 6525 TIP3 H1 HT 0.417000 1.00800 0 + 43841 TIP3 6525 TIP3 H2 HT 0.417000 1.00800 0 + 43842 TIP3 6526 TIP3 OH2 OT -0.834000 15.9994 0 + 43843 TIP3 6526 TIP3 H1 HT 0.417000 1.00800 0 + 43844 TIP3 6526 TIP3 H2 HT 0.417000 1.00800 0 + 43845 TIP3 6527 TIP3 OH2 OT -0.834000 15.9994 0 + 43846 TIP3 6527 TIP3 H1 HT 0.417000 1.00800 0 + 43847 TIP3 6527 TIP3 H2 HT 0.417000 1.00800 0 + 43848 TIP3 6528 TIP3 OH2 OT -0.834000 15.9994 0 + 43849 TIP3 6528 TIP3 H1 HT 0.417000 1.00800 0 + 43850 TIP3 6528 TIP3 H2 HT 0.417000 1.00800 0 + 43851 TIP3 6529 TIP3 OH2 OT -0.834000 15.9994 0 + 43852 TIP3 6529 TIP3 H1 HT 0.417000 1.00800 0 + 43853 TIP3 6529 TIP3 H2 HT 0.417000 1.00800 0 + 43854 TIP3 6530 TIP3 OH2 OT -0.834000 15.9994 0 + 43855 TIP3 6530 TIP3 H1 HT 0.417000 1.00800 0 + 43856 TIP3 6530 TIP3 H2 HT 0.417000 1.00800 0 + 43857 TIP3 6531 TIP3 OH2 OT -0.834000 15.9994 0 + 43858 TIP3 6531 TIP3 H1 HT 0.417000 1.00800 0 + 43859 TIP3 6531 TIP3 H2 HT 0.417000 1.00800 0 + 43860 TIP3 6532 TIP3 OH2 OT -0.834000 15.9994 0 + 43861 TIP3 6532 TIP3 H1 HT 0.417000 1.00800 0 + 43862 TIP3 6532 TIP3 H2 HT 0.417000 1.00800 0 + 43863 TIP3 6533 TIP3 OH2 OT -0.834000 15.9994 0 + 43864 TIP3 6533 TIP3 H1 HT 0.417000 1.00800 0 + 43865 TIP3 6533 TIP3 H2 HT 0.417000 1.00800 0 + 43866 TIP3 6534 TIP3 OH2 OT -0.834000 15.9994 0 + 43867 TIP3 6534 TIP3 H1 HT 0.417000 1.00800 0 + 43868 TIP3 6534 TIP3 H2 HT 0.417000 1.00800 0 + 43869 TIP3 6535 TIP3 OH2 OT -0.834000 15.9994 0 + 43870 TIP3 6535 TIP3 H1 HT 0.417000 1.00800 0 + 43871 TIP3 6535 TIP3 H2 HT 0.417000 1.00800 0 + 43872 TIP3 6536 TIP3 OH2 OT -0.834000 15.9994 0 + 43873 TIP3 6536 TIP3 H1 HT 0.417000 1.00800 0 + 43874 TIP3 6536 TIP3 H2 HT 0.417000 1.00800 0 + 43875 TIP3 6537 TIP3 OH2 OT -0.834000 15.9994 0 + 43876 TIP3 6537 TIP3 H1 HT 0.417000 1.00800 0 + 43877 TIP3 6537 TIP3 H2 HT 0.417000 1.00800 0 + 43878 TIP3 6538 TIP3 OH2 OT -0.834000 15.9994 0 + 43879 TIP3 6538 TIP3 H1 HT 0.417000 1.00800 0 + 43880 TIP3 6538 TIP3 H2 HT 0.417000 1.00800 0 + 43881 TIP3 6539 TIP3 OH2 OT -0.834000 15.9994 0 + 43882 TIP3 6539 TIP3 H1 HT 0.417000 1.00800 0 + 43883 TIP3 6539 TIP3 H2 HT 0.417000 1.00800 0 + 43884 TIP3 6540 TIP3 OH2 OT -0.834000 15.9994 0 + 43885 TIP3 6540 TIP3 H1 HT 0.417000 1.00800 0 + 43886 TIP3 6540 TIP3 H2 HT 0.417000 1.00800 0 + 43887 TIP3 6541 TIP3 OH2 OT -0.834000 15.9994 0 + 43888 TIP3 6541 TIP3 H1 HT 0.417000 1.00800 0 + 43889 TIP3 6541 TIP3 H2 HT 0.417000 1.00800 0 + 43890 TIP3 6542 TIP3 OH2 OT -0.834000 15.9994 0 + 43891 TIP3 6542 TIP3 H1 HT 0.417000 1.00800 0 + 43892 TIP3 6542 TIP3 H2 HT 0.417000 1.00800 0 + 43893 TIP3 6543 TIP3 OH2 OT -0.834000 15.9994 0 + 43894 TIP3 6543 TIP3 H1 HT 0.417000 1.00800 0 + 43895 TIP3 6543 TIP3 H2 HT 0.417000 1.00800 0 + 43896 TIP3 6544 TIP3 OH2 OT -0.834000 15.9994 0 + 43897 TIP3 6544 TIP3 H1 HT 0.417000 1.00800 0 + 43898 TIP3 6544 TIP3 H2 HT 0.417000 1.00800 0 + 43899 TIP3 6545 TIP3 OH2 OT -0.834000 15.9994 0 + 43900 TIP3 6545 TIP3 H1 HT 0.417000 1.00800 0 + 43901 TIP3 6545 TIP3 H2 HT 0.417000 1.00800 0 + 43902 TIP3 6546 TIP3 OH2 OT -0.834000 15.9994 0 + 43903 TIP3 6546 TIP3 H1 HT 0.417000 1.00800 0 + 43904 TIP3 6546 TIP3 H2 HT 0.417000 1.00800 0 + 43905 TIP3 6547 TIP3 OH2 OT -0.834000 15.9994 0 + 43906 TIP3 6547 TIP3 H1 HT 0.417000 1.00800 0 + 43907 TIP3 6547 TIP3 H2 HT 0.417000 1.00800 0 + 43908 TIP3 6548 TIP3 OH2 OT -0.834000 15.9994 0 + 43909 TIP3 6548 TIP3 H1 HT 0.417000 1.00800 0 + 43910 TIP3 6548 TIP3 H2 HT 0.417000 1.00800 0 + 43911 TIP3 6549 TIP3 OH2 OT -0.834000 15.9994 0 + 43912 TIP3 6549 TIP3 H1 HT 0.417000 1.00800 0 + 43913 TIP3 6549 TIP3 H2 HT 0.417000 1.00800 0 + 43914 TIP3 6550 TIP3 OH2 OT -0.834000 15.9994 0 + 43915 TIP3 6550 TIP3 H1 HT 0.417000 1.00800 0 + 43916 TIP3 6550 TIP3 H2 HT 0.417000 1.00800 0 + 43917 TIP3 6551 TIP3 OH2 OT -0.834000 15.9994 0 + 43918 TIP3 6551 TIP3 H1 HT 0.417000 1.00800 0 + 43919 TIP3 6551 TIP3 H2 HT 0.417000 1.00800 0 + 43920 TIP3 6552 TIP3 OH2 OT -0.834000 15.9994 0 + 43921 TIP3 6552 TIP3 H1 HT 0.417000 1.00800 0 + 43922 TIP3 6552 TIP3 H2 HT 0.417000 1.00800 0 + 43923 TIP3 6553 TIP3 OH2 OT -0.834000 15.9994 0 + 43924 TIP3 6553 TIP3 H1 HT 0.417000 1.00800 0 + 43925 TIP3 6553 TIP3 H2 HT 0.417000 1.00800 0 + 43926 TIP3 6554 TIP3 OH2 OT -0.834000 15.9994 0 + 43927 TIP3 6554 TIP3 H1 HT 0.417000 1.00800 0 + 43928 TIP3 6554 TIP3 H2 HT 0.417000 1.00800 0 + 43929 TIP3 6555 TIP3 OH2 OT -0.834000 15.9994 0 + 43930 TIP3 6555 TIP3 H1 HT 0.417000 1.00800 0 + 43931 TIP3 6555 TIP3 H2 HT 0.417000 1.00800 0 + 43932 TIP3 6556 TIP3 OH2 OT -0.834000 15.9994 0 + 43933 TIP3 6556 TIP3 H1 HT 0.417000 1.00800 0 + 43934 TIP3 6556 TIP3 H2 HT 0.417000 1.00800 0 + 43935 TIP3 6557 TIP3 OH2 OT -0.834000 15.9994 0 + 43936 TIP3 6557 TIP3 H1 HT 0.417000 1.00800 0 + 43937 TIP3 6557 TIP3 H2 HT 0.417000 1.00800 0 + 43938 TIP3 6558 TIP3 OH2 OT -0.834000 15.9994 0 + 43939 TIP3 6558 TIP3 H1 HT 0.417000 1.00800 0 + 43940 TIP3 6558 TIP3 H2 HT 0.417000 1.00800 0 + 43941 TIP3 6559 TIP3 OH2 OT -0.834000 15.9994 0 + 43942 TIP3 6559 TIP3 H1 HT 0.417000 1.00800 0 + 43943 TIP3 6559 TIP3 H2 HT 0.417000 1.00800 0 + 43944 TIP3 6560 TIP3 OH2 OT -0.834000 15.9994 0 + 43945 TIP3 6560 TIP3 H1 HT 0.417000 1.00800 0 + 43946 TIP3 6560 TIP3 H2 HT 0.417000 1.00800 0 + 43947 TIP3 6561 TIP3 OH2 OT -0.834000 15.9994 0 + 43948 TIP3 6561 TIP3 H1 HT 0.417000 1.00800 0 + 43949 TIP3 6561 TIP3 H2 HT 0.417000 1.00800 0 + 43950 TIP3 6562 TIP3 OH2 OT -0.834000 15.9994 0 + 43951 TIP3 6562 TIP3 H1 HT 0.417000 1.00800 0 + 43952 TIP3 6562 TIP3 H2 HT 0.417000 1.00800 0 + 43953 TIP3 6563 TIP3 OH2 OT -0.834000 15.9994 0 + 43954 TIP3 6563 TIP3 H1 HT 0.417000 1.00800 0 + 43955 TIP3 6563 TIP3 H2 HT 0.417000 1.00800 0 + 43956 TIP3 6564 TIP3 OH2 OT -0.834000 15.9994 0 + 43957 TIP3 6564 TIP3 H1 HT 0.417000 1.00800 0 + 43958 TIP3 6564 TIP3 H2 HT 0.417000 1.00800 0 + 43959 TIP3 6565 TIP3 OH2 OT -0.834000 15.9994 0 + 43960 TIP3 6565 TIP3 H1 HT 0.417000 1.00800 0 + 43961 TIP3 6565 TIP3 H2 HT 0.417000 1.00800 0 + 43962 TIP3 6566 TIP3 OH2 OT -0.834000 15.9994 0 + 43963 TIP3 6566 TIP3 H1 HT 0.417000 1.00800 0 + 43964 TIP3 6566 TIP3 H2 HT 0.417000 1.00800 0 + 43965 TIP3 6567 TIP3 OH2 OT -0.834000 15.9994 0 + 43966 TIP3 6567 TIP3 H1 HT 0.417000 1.00800 0 + 43967 TIP3 6567 TIP3 H2 HT 0.417000 1.00800 0 + 43968 TIP3 6568 TIP3 OH2 OT -0.834000 15.9994 0 + 43969 TIP3 6568 TIP3 H1 HT 0.417000 1.00800 0 + 43970 TIP3 6568 TIP3 H2 HT 0.417000 1.00800 0 + 43971 TIP3 6569 TIP3 OH2 OT -0.834000 15.9994 0 + 43972 TIP3 6569 TIP3 H1 HT 0.417000 1.00800 0 + 43973 TIP3 6569 TIP3 H2 HT 0.417000 1.00800 0 + 43974 TIP3 6570 TIP3 OH2 OT -0.834000 15.9994 0 + 43975 TIP3 6570 TIP3 H1 HT 0.417000 1.00800 0 + 43976 TIP3 6570 TIP3 H2 HT 0.417000 1.00800 0 + 43977 TIP3 6571 TIP3 OH2 OT -0.834000 15.9994 0 + 43978 TIP3 6571 TIP3 H1 HT 0.417000 1.00800 0 + 43979 TIP3 6571 TIP3 H2 HT 0.417000 1.00800 0 + 43980 TIP3 6572 TIP3 OH2 OT -0.834000 15.9994 0 + 43981 TIP3 6572 TIP3 H1 HT 0.417000 1.00800 0 + 43982 TIP3 6572 TIP3 H2 HT 0.417000 1.00800 0 + 43983 TIP3 6573 TIP3 OH2 OT -0.834000 15.9994 0 + 43984 TIP3 6573 TIP3 H1 HT 0.417000 1.00800 0 + 43985 TIP3 6573 TIP3 H2 HT 0.417000 1.00800 0 + 43986 TIP3 6574 TIP3 OH2 OT -0.834000 15.9994 0 + 43987 TIP3 6574 TIP3 H1 HT 0.417000 1.00800 0 + 43988 TIP3 6574 TIP3 H2 HT 0.417000 1.00800 0 + 43989 TIP3 6575 TIP3 OH2 OT -0.834000 15.9994 0 + 43990 TIP3 6575 TIP3 H1 HT 0.417000 1.00800 0 + 43991 TIP3 6575 TIP3 H2 HT 0.417000 1.00800 0 + 43992 TIP3 6576 TIP3 OH2 OT -0.834000 15.9994 0 + 43993 TIP3 6576 TIP3 H1 HT 0.417000 1.00800 0 + 43994 TIP3 6576 TIP3 H2 HT 0.417000 1.00800 0 + 43995 TIP3 6577 TIP3 OH2 OT -0.834000 15.9994 0 + 43996 TIP3 6577 TIP3 H1 HT 0.417000 1.00800 0 + 43997 TIP3 6577 TIP3 H2 HT 0.417000 1.00800 0 + 43998 TIP3 6578 TIP3 OH2 OT -0.834000 15.9994 0 + 43999 TIP3 6578 TIP3 H1 HT 0.417000 1.00800 0 + 44000 TIP3 6578 TIP3 H2 HT 0.417000 1.00800 0 + 44001 TIP3 6579 TIP3 OH2 OT -0.834000 15.9994 0 + 44002 TIP3 6579 TIP3 H1 HT 0.417000 1.00800 0 + 44003 TIP3 6579 TIP3 H2 HT 0.417000 1.00800 0 + 44004 TIP3 6580 TIP3 OH2 OT -0.834000 15.9994 0 + 44005 TIP3 6580 TIP3 H1 HT 0.417000 1.00800 0 + 44006 TIP3 6580 TIP3 H2 HT 0.417000 1.00800 0 + 44007 TIP3 6581 TIP3 OH2 OT -0.834000 15.9994 0 + 44008 TIP3 6581 TIP3 H1 HT 0.417000 1.00800 0 + 44009 TIP3 6581 TIP3 H2 HT 0.417000 1.00800 0 + 44010 TIP3 6582 TIP3 OH2 OT -0.834000 15.9994 0 + 44011 TIP3 6582 TIP3 H1 HT 0.417000 1.00800 0 + 44012 TIP3 6582 TIP3 H2 HT 0.417000 1.00800 0 + 44013 TIP3 6583 TIP3 OH2 OT -0.834000 15.9994 0 + 44014 TIP3 6583 TIP3 H1 HT 0.417000 1.00800 0 + 44015 TIP3 6583 TIP3 H2 HT 0.417000 1.00800 0 + 44016 TIP3 6584 TIP3 OH2 OT -0.834000 15.9994 0 + 44017 TIP3 6584 TIP3 H1 HT 0.417000 1.00800 0 + 44018 TIP3 6584 TIP3 H2 HT 0.417000 1.00800 0 + 44019 TIP3 6585 TIP3 OH2 OT -0.834000 15.9994 0 + 44020 TIP3 6585 TIP3 H1 HT 0.417000 1.00800 0 + 44021 TIP3 6585 TIP3 H2 HT 0.417000 1.00800 0 + 44022 TIP3 6586 TIP3 OH2 OT -0.834000 15.9994 0 + 44023 TIP3 6586 TIP3 H1 HT 0.417000 1.00800 0 + 44024 TIP3 6586 TIP3 H2 HT 0.417000 1.00800 0 + 44025 TIP3 6587 TIP3 OH2 OT -0.834000 15.9994 0 + 44026 TIP3 6587 TIP3 H1 HT 0.417000 1.00800 0 + 44027 TIP3 6587 TIP3 H2 HT 0.417000 1.00800 0 + 44028 TIP3 6588 TIP3 OH2 OT -0.834000 15.9994 0 + 44029 TIP3 6588 TIP3 H1 HT 0.417000 1.00800 0 + 44030 TIP3 6588 TIP3 H2 HT 0.417000 1.00800 0 + 44031 TIP3 6589 TIP3 OH2 OT -0.834000 15.9994 0 + 44032 TIP3 6589 TIP3 H1 HT 0.417000 1.00800 0 + 44033 TIP3 6589 TIP3 H2 HT 0.417000 1.00800 0 + 44034 TIP3 6590 TIP3 OH2 OT -0.834000 15.9994 0 + 44035 TIP3 6590 TIP3 H1 HT 0.417000 1.00800 0 + 44036 TIP3 6590 TIP3 H2 HT 0.417000 1.00800 0 + 44037 TIP3 6591 TIP3 OH2 OT -0.834000 15.9994 0 + 44038 TIP3 6591 TIP3 H1 HT 0.417000 1.00800 0 + 44039 TIP3 6591 TIP3 H2 HT 0.417000 1.00800 0 + 44040 TIP3 6592 TIP3 OH2 OT -0.834000 15.9994 0 + 44041 TIP3 6592 TIP3 H1 HT 0.417000 1.00800 0 + 44042 TIP3 6592 TIP3 H2 HT 0.417000 1.00800 0 + 44043 TIP3 6593 TIP3 OH2 OT -0.834000 15.9994 0 + 44044 TIP3 6593 TIP3 H1 HT 0.417000 1.00800 0 + 44045 TIP3 6593 TIP3 H2 HT 0.417000 1.00800 0 + 44046 TIP3 6594 TIP3 OH2 OT -0.834000 15.9994 0 + 44047 TIP3 6594 TIP3 H1 HT 0.417000 1.00800 0 + 44048 TIP3 6594 TIP3 H2 HT 0.417000 1.00800 0 + 44049 TIP3 6595 TIP3 OH2 OT -0.834000 15.9994 0 + 44050 TIP3 6595 TIP3 H1 HT 0.417000 1.00800 0 + 44051 TIP3 6595 TIP3 H2 HT 0.417000 1.00800 0 + 44052 TIP3 6596 TIP3 OH2 OT -0.834000 15.9994 0 + 44053 TIP3 6596 TIP3 H1 HT 0.417000 1.00800 0 + 44054 TIP3 6596 TIP3 H2 HT 0.417000 1.00800 0 + 44055 TIP3 6597 TIP3 OH2 OT -0.834000 15.9994 0 + 44056 TIP3 6597 TIP3 H1 HT 0.417000 1.00800 0 + 44057 TIP3 6597 TIP3 H2 HT 0.417000 1.00800 0 + 44058 TIP3 6598 TIP3 OH2 OT -0.834000 15.9994 0 + 44059 TIP3 6598 TIP3 H1 HT 0.417000 1.00800 0 + 44060 TIP3 6598 TIP3 H2 HT 0.417000 1.00800 0 + 44061 TIP3 6599 TIP3 OH2 OT -0.834000 15.9994 0 + 44062 TIP3 6599 TIP3 H1 HT 0.417000 1.00800 0 + 44063 TIP3 6599 TIP3 H2 HT 0.417000 1.00800 0 + 44064 TIP3 6600 TIP3 OH2 OT -0.834000 15.9994 0 + 44065 TIP3 6600 TIP3 H1 HT 0.417000 1.00800 0 + 44066 TIP3 6600 TIP3 H2 HT 0.417000 1.00800 0 + 44067 TIP3 6601 TIP3 OH2 OT -0.834000 15.9994 0 + 44068 TIP3 6601 TIP3 H1 HT 0.417000 1.00800 0 + 44069 TIP3 6601 TIP3 H2 HT 0.417000 1.00800 0 + 44070 TIP3 6602 TIP3 OH2 OT -0.834000 15.9994 0 + 44071 TIP3 6602 TIP3 H1 HT 0.417000 1.00800 0 + 44072 TIP3 6602 TIP3 H2 HT 0.417000 1.00800 0 + 44073 TIP3 6603 TIP3 OH2 OT -0.834000 15.9994 0 + 44074 TIP3 6603 TIP3 H1 HT 0.417000 1.00800 0 + 44075 TIP3 6603 TIP3 H2 HT 0.417000 1.00800 0 + 44076 TIP3 6604 TIP3 OH2 OT -0.834000 15.9994 0 + 44077 TIP3 6604 TIP3 H1 HT 0.417000 1.00800 0 + 44078 TIP3 6604 TIP3 H2 HT 0.417000 1.00800 0 + 44079 TIP3 6605 TIP3 OH2 OT -0.834000 15.9994 0 + 44080 TIP3 6605 TIP3 H1 HT 0.417000 1.00800 0 + 44081 TIP3 6605 TIP3 H2 HT 0.417000 1.00800 0 + 44082 TIP3 6606 TIP3 OH2 OT -0.834000 15.9994 0 + 44083 TIP3 6606 TIP3 H1 HT 0.417000 1.00800 0 + 44084 TIP3 6606 TIP3 H2 HT 0.417000 1.00800 0 + 44085 TIP3 6607 TIP3 OH2 OT -0.834000 15.9994 0 + 44086 TIP3 6607 TIP3 H1 HT 0.417000 1.00800 0 + 44087 TIP3 6607 TIP3 H2 HT 0.417000 1.00800 0 + 44088 TIP3 6608 TIP3 OH2 OT -0.834000 15.9994 0 + 44089 TIP3 6608 TIP3 H1 HT 0.417000 1.00800 0 + 44090 TIP3 6608 TIP3 H2 HT 0.417000 1.00800 0 + 44091 TIP3 6609 TIP3 OH2 OT -0.834000 15.9994 0 + 44092 TIP3 6609 TIP3 H1 HT 0.417000 1.00800 0 + 44093 TIP3 6609 TIP3 H2 HT 0.417000 1.00800 0 + 44094 TIP3 6610 TIP3 OH2 OT -0.834000 15.9994 0 + 44095 TIP3 6610 TIP3 H1 HT 0.417000 1.00800 0 + 44096 TIP3 6610 TIP3 H2 HT 0.417000 1.00800 0 + 44097 TIP3 6611 TIP3 OH2 OT -0.834000 15.9994 0 + 44098 TIP3 6611 TIP3 H1 HT 0.417000 1.00800 0 + 44099 TIP3 6611 TIP3 H2 HT 0.417000 1.00800 0 + 44100 TIP3 6612 TIP3 OH2 OT -0.834000 15.9994 0 + 44101 TIP3 6612 TIP3 H1 HT 0.417000 1.00800 0 + 44102 TIP3 6612 TIP3 H2 HT 0.417000 1.00800 0 + 44103 TIP3 6613 TIP3 OH2 OT -0.834000 15.9994 0 + 44104 TIP3 6613 TIP3 H1 HT 0.417000 1.00800 0 + 44105 TIP3 6613 TIP3 H2 HT 0.417000 1.00800 0 + 44106 TIP3 6614 TIP3 OH2 OT -0.834000 15.9994 0 + 44107 TIP3 6614 TIP3 H1 HT 0.417000 1.00800 0 + 44108 TIP3 6614 TIP3 H2 HT 0.417000 1.00800 0 + 44109 TIP3 6615 TIP3 OH2 OT -0.834000 15.9994 0 + 44110 TIP3 6615 TIP3 H1 HT 0.417000 1.00800 0 + 44111 TIP3 6615 TIP3 H2 HT 0.417000 1.00800 0 + 44112 TIP3 6616 TIP3 OH2 OT -0.834000 15.9994 0 + 44113 TIP3 6616 TIP3 H1 HT 0.417000 1.00800 0 + 44114 TIP3 6616 TIP3 H2 HT 0.417000 1.00800 0 + 44115 TIP3 6617 TIP3 OH2 OT -0.834000 15.9994 0 + 44116 TIP3 6617 TIP3 H1 HT 0.417000 1.00800 0 + 44117 TIP3 6617 TIP3 H2 HT 0.417000 1.00800 0 + 44118 TIP3 6618 TIP3 OH2 OT -0.834000 15.9994 0 + 44119 TIP3 6618 TIP3 H1 HT 0.417000 1.00800 0 + 44120 TIP3 6618 TIP3 H2 HT 0.417000 1.00800 0 + 44121 TIP3 6619 TIP3 OH2 OT -0.834000 15.9994 0 + 44122 TIP3 6619 TIP3 H1 HT 0.417000 1.00800 0 + 44123 TIP3 6619 TIP3 H2 HT 0.417000 1.00800 0 + 44124 TIP3 6620 TIP3 OH2 OT -0.834000 15.9994 0 + 44125 TIP3 6620 TIP3 H1 HT 0.417000 1.00800 0 + 44126 TIP3 6620 TIP3 H2 HT 0.417000 1.00800 0 + 44127 TIP3 6621 TIP3 OH2 OT -0.834000 15.9994 0 + 44128 TIP3 6621 TIP3 H1 HT 0.417000 1.00800 0 + 44129 TIP3 6621 TIP3 H2 HT 0.417000 1.00800 0 + 44130 TIP3 6622 TIP3 OH2 OT -0.834000 15.9994 0 + 44131 TIP3 6622 TIP3 H1 HT 0.417000 1.00800 0 + 44132 TIP3 6622 TIP3 H2 HT 0.417000 1.00800 0 + 44133 TIP3 6623 TIP3 OH2 OT -0.834000 15.9994 0 + 44134 TIP3 6623 TIP3 H1 HT 0.417000 1.00800 0 + 44135 TIP3 6623 TIP3 H2 HT 0.417000 1.00800 0 + 44136 TIP3 6624 TIP3 OH2 OT -0.834000 15.9994 0 + 44137 TIP3 6624 TIP3 H1 HT 0.417000 1.00800 0 + 44138 TIP3 6624 TIP3 H2 HT 0.417000 1.00800 0 + 44139 TIP3 6625 TIP3 OH2 OT -0.834000 15.9994 0 + 44140 TIP3 6625 TIP3 H1 HT 0.417000 1.00800 0 + 44141 TIP3 6625 TIP3 H2 HT 0.417000 1.00800 0 + 44142 TIP3 6626 TIP3 OH2 OT -0.834000 15.9994 0 + 44143 TIP3 6626 TIP3 H1 HT 0.417000 1.00800 0 + 44144 TIP3 6626 TIP3 H2 HT 0.417000 1.00800 0 + 44145 TIP3 6627 TIP3 OH2 OT -0.834000 15.9994 0 + 44146 TIP3 6627 TIP3 H1 HT 0.417000 1.00800 0 + 44147 TIP3 6627 TIP3 H2 HT 0.417000 1.00800 0 + 44148 TIP3 6628 TIP3 OH2 OT -0.834000 15.9994 0 + 44149 TIP3 6628 TIP3 H1 HT 0.417000 1.00800 0 + 44150 TIP3 6628 TIP3 H2 HT 0.417000 1.00800 0 + 44151 TIP3 6629 TIP3 OH2 OT -0.834000 15.9994 0 + 44152 TIP3 6629 TIP3 H1 HT 0.417000 1.00800 0 + 44153 TIP3 6629 TIP3 H2 HT 0.417000 1.00800 0 + 44154 TIP3 6630 TIP3 OH2 OT -0.834000 15.9994 0 + 44155 TIP3 6630 TIP3 H1 HT 0.417000 1.00800 0 + 44156 TIP3 6630 TIP3 H2 HT 0.417000 1.00800 0 + 44157 TIP3 6631 TIP3 OH2 OT -0.834000 15.9994 0 + 44158 TIP3 6631 TIP3 H1 HT 0.417000 1.00800 0 + 44159 TIP3 6631 TIP3 H2 HT 0.417000 1.00800 0 + 44160 TIP3 6632 TIP3 OH2 OT -0.834000 15.9994 0 + 44161 TIP3 6632 TIP3 H1 HT 0.417000 1.00800 0 + 44162 TIP3 6632 TIP3 H2 HT 0.417000 1.00800 0 + 44163 TIP3 6633 TIP3 OH2 OT -0.834000 15.9994 0 + 44164 TIP3 6633 TIP3 H1 HT 0.417000 1.00800 0 + 44165 TIP3 6633 TIP3 H2 HT 0.417000 1.00800 0 + 44166 TIP3 6634 TIP3 OH2 OT -0.834000 15.9994 0 + 44167 TIP3 6634 TIP3 H1 HT 0.417000 1.00800 0 + 44168 TIP3 6634 TIP3 H2 HT 0.417000 1.00800 0 + 44169 TIP3 6635 TIP3 OH2 OT -0.834000 15.9994 0 + 44170 TIP3 6635 TIP3 H1 HT 0.417000 1.00800 0 + 44171 TIP3 6635 TIP3 H2 HT 0.417000 1.00800 0 + 44172 TIP3 6636 TIP3 OH2 OT -0.834000 15.9994 0 + 44173 TIP3 6636 TIP3 H1 HT 0.417000 1.00800 0 + 44174 TIP3 6636 TIP3 H2 HT 0.417000 1.00800 0 + 44175 TIP3 6637 TIP3 OH2 OT -0.834000 15.9994 0 + 44176 TIP3 6637 TIP3 H1 HT 0.417000 1.00800 0 + 44177 TIP3 6637 TIP3 H2 HT 0.417000 1.00800 0 + 44178 TIP3 6638 TIP3 OH2 OT -0.834000 15.9994 0 + 44179 TIP3 6638 TIP3 H1 HT 0.417000 1.00800 0 + 44180 TIP3 6638 TIP3 H2 HT 0.417000 1.00800 0 + 44181 TIP3 6639 TIP3 OH2 OT -0.834000 15.9994 0 + 44182 TIP3 6639 TIP3 H1 HT 0.417000 1.00800 0 + 44183 TIP3 6639 TIP3 H2 HT 0.417000 1.00800 0 + 44184 TIP3 6640 TIP3 OH2 OT -0.834000 15.9994 0 + 44185 TIP3 6640 TIP3 H1 HT 0.417000 1.00800 0 + 44186 TIP3 6640 TIP3 H2 HT 0.417000 1.00800 0 + 44187 TIP3 6641 TIP3 OH2 OT -0.834000 15.9994 0 + 44188 TIP3 6641 TIP3 H1 HT 0.417000 1.00800 0 + 44189 TIP3 6641 TIP3 H2 HT 0.417000 1.00800 0 + 44190 TIP3 6642 TIP3 OH2 OT -0.834000 15.9994 0 + 44191 TIP3 6642 TIP3 H1 HT 0.417000 1.00800 0 + 44192 TIP3 6642 TIP3 H2 HT 0.417000 1.00800 0 + 44193 TIP3 6643 TIP3 OH2 OT -0.834000 15.9994 0 + 44194 TIP3 6643 TIP3 H1 HT 0.417000 1.00800 0 + 44195 TIP3 6643 TIP3 H2 HT 0.417000 1.00800 0 + 44196 TIP3 6644 TIP3 OH2 OT -0.834000 15.9994 0 + 44197 TIP3 6644 TIP3 H1 HT 0.417000 1.00800 0 + 44198 TIP3 6644 TIP3 H2 HT 0.417000 1.00800 0 + 44199 TIP3 6645 TIP3 OH2 OT -0.834000 15.9994 0 + 44200 TIP3 6645 TIP3 H1 HT 0.417000 1.00800 0 + 44201 TIP3 6645 TIP3 H2 HT 0.417000 1.00800 0 + 44202 TIP3 6646 TIP3 OH2 OT -0.834000 15.9994 0 + 44203 TIP3 6646 TIP3 H1 HT 0.417000 1.00800 0 + 44204 TIP3 6646 TIP3 H2 HT 0.417000 1.00800 0 + 44205 TIP3 6647 TIP3 OH2 OT -0.834000 15.9994 0 + 44206 TIP3 6647 TIP3 H1 HT 0.417000 1.00800 0 + 44207 TIP3 6647 TIP3 H2 HT 0.417000 1.00800 0 + 44208 TIP3 6648 TIP3 OH2 OT -0.834000 15.9994 0 + 44209 TIP3 6648 TIP3 H1 HT 0.417000 1.00800 0 + 44210 TIP3 6648 TIP3 H2 HT 0.417000 1.00800 0 + 44211 TIP3 6649 TIP3 OH2 OT -0.834000 15.9994 0 + 44212 TIP3 6649 TIP3 H1 HT 0.417000 1.00800 0 + 44213 TIP3 6649 TIP3 H2 HT 0.417000 1.00800 0 + 44214 TIP3 6650 TIP3 OH2 OT -0.834000 15.9994 0 + 44215 TIP3 6650 TIP3 H1 HT 0.417000 1.00800 0 + 44216 TIP3 6650 TIP3 H2 HT 0.417000 1.00800 0 + 44217 TIP3 6651 TIP3 OH2 OT -0.834000 15.9994 0 + 44218 TIP3 6651 TIP3 H1 HT 0.417000 1.00800 0 + 44219 TIP3 6651 TIP3 H2 HT 0.417000 1.00800 0 + 44220 TIP3 6652 TIP3 OH2 OT -0.834000 15.9994 0 + 44221 TIP3 6652 TIP3 H1 HT 0.417000 1.00800 0 + 44222 TIP3 6652 TIP3 H2 HT 0.417000 1.00800 0 + 44223 TIP3 6653 TIP3 OH2 OT -0.834000 15.9994 0 + 44224 TIP3 6653 TIP3 H1 HT 0.417000 1.00800 0 + 44225 TIP3 6653 TIP3 H2 HT 0.417000 1.00800 0 + 44226 TIP3 6654 TIP3 OH2 OT -0.834000 15.9994 0 + 44227 TIP3 6654 TIP3 H1 HT 0.417000 1.00800 0 + 44228 TIP3 6654 TIP3 H2 HT 0.417000 1.00800 0 + 44229 TIP3 6655 TIP3 OH2 OT -0.834000 15.9994 0 + 44230 TIP3 6655 TIP3 H1 HT 0.417000 1.00800 0 + 44231 TIP3 6655 TIP3 H2 HT 0.417000 1.00800 0 + 44232 TIP3 6656 TIP3 OH2 OT -0.834000 15.9994 0 + 44233 TIP3 6656 TIP3 H1 HT 0.417000 1.00800 0 + 44234 TIP3 6656 TIP3 H2 HT 0.417000 1.00800 0 + 44235 TIP3 6657 TIP3 OH2 OT -0.834000 15.9994 0 + 44236 TIP3 6657 TIP3 H1 HT 0.417000 1.00800 0 + 44237 TIP3 6657 TIP3 H2 HT 0.417000 1.00800 0 + 44238 TIP3 6658 TIP3 OH2 OT -0.834000 15.9994 0 + 44239 TIP3 6658 TIP3 H1 HT 0.417000 1.00800 0 + 44240 TIP3 6658 TIP3 H2 HT 0.417000 1.00800 0 + 44241 TIP3 6659 TIP3 OH2 OT -0.834000 15.9994 0 + 44242 TIP3 6659 TIP3 H1 HT 0.417000 1.00800 0 + 44243 TIP3 6659 TIP3 H2 HT 0.417000 1.00800 0 + 44244 TIP3 6660 TIP3 OH2 OT -0.834000 15.9994 0 + 44245 TIP3 6660 TIP3 H1 HT 0.417000 1.00800 0 + 44246 TIP3 6660 TIP3 H2 HT 0.417000 1.00800 0 + 44247 TIP3 6661 TIP3 OH2 OT -0.834000 15.9994 0 + 44248 TIP3 6661 TIP3 H1 HT 0.417000 1.00800 0 + 44249 TIP3 6661 TIP3 H2 HT 0.417000 1.00800 0 + 44250 TIP3 6662 TIP3 OH2 OT -0.834000 15.9994 0 + 44251 TIP3 6662 TIP3 H1 HT 0.417000 1.00800 0 + 44252 TIP3 6662 TIP3 H2 HT 0.417000 1.00800 0 + 44253 TIP3 6663 TIP3 OH2 OT -0.834000 15.9994 0 + 44254 TIP3 6663 TIP3 H1 HT 0.417000 1.00800 0 + 44255 TIP3 6663 TIP3 H2 HT 0.417000 1.00800 0 + 44256 TIP3 6664 TIP3 OH2 OT -0.834000 15.9994 0 + 44257 TIP3 6664 TIP3 H1 HT 0.417000 1.00800 0 + 44258 TIP3 6664 TIP3 H2 HT 0.417000 1.00800 0 + 44259 TIP3 6665 TIP3 OH2 OT -0.834000 15.9994 0 + 44260 TIP3 6665 TIP3 H1 HT 0.417000 1.00800 0 + 44261 TIP3 6665 TIP3 H2 HT 0.417000 1.00800 0 + 44262 TIP3 6666 TIP3 OH2 OT -0.834000 15.9994 0 + 44263 TIP3 6666 TIP3 H1 HT 0.417000 1.00800 0 + 44264 TIP3 6666 TIP3 H2 HT 0.417000 1.00800 0 + 44265 TIP3 6667 TIP3 OH2 OT -0.834000 15.9994 0 + 44266 TIP3 6667 TIP3 H1 HT 0.417000 1.00800 0 + 44267 TIP3 6667 TIP3 H2 HT 0.417000 1.00800 0 + 44268 TIP3 6668 TIP3 OH2 OT -0.834000 15.9994 0 + 44269 TIP3 6668 TIP3 H1 HT 0.417000 1.00800 0 + 44270 TIP3 6668 TIP3 H2 HT 0.417000 1.00800 0 + 44271 TIP3 6669 TIP3 OH2 OT -0.834000 15.9994 0 + 44272 TIP3 6669 TIP3 H1 HT 0.417000 1.00800 0 + 44273 TIP3 6669 TIP3 H2 HT 0.417000 1.00800 0 + 44274 TIP3 6670 TIP3 OH2 OT -0.834000 15.9994 0 + 44275 TIP3 6670 TIP3 H1 HT 0.417000 1.00800 0 + 44276 TIP3 6670 TIP3 H2 HT 0.417000 1.00800 0 + 44277 TIP3 6671 TIP3 OH2 OT -0.834000 15.9994 0 + 44278 TIP3 6671 TIP3 H1 HT 0.417000 1.00800 0 + 44279 TIP3 6671 TIP3 H2 HT 0.417000 1.00800 0 + 44280 TIP3 6672 TIP3 OH2 OT -0.834000 15.9994 0 + 44281 TIP3 6672 TIP3 H1 HT 0.417000 1.00800 0 + 44282 TIP3 6672 TIP3 H2 HT 0.417000 1.00800 0 + 44283 TIP3 6673 TIP3 OH2 OT -0.834000 15.9994 0 + 44284 TIP3 6673 TIP3 H1 HT 0.417000 1.00800 0 + 44285 TIP3 6673 TIP3 H2 HT 0.417000 1.00800 0 + 44286 TIP3 6674 TIP3 OH2 OT -0.834000 15.9994 0 + 44287 TIP3 6674 TIP3 H1 HT 0.417000 1.00800 0 + 44288 TIP3 6674 TIP3 H2 HT 0.417000 1.00800 0 + 44289 TIP3 6675 TIP3 OH2 OT -0.834000 15.9994 0 + 44290 TIP3 6675 TIP3 H1 HT 0.417000 1.00800 0 + 44291 TIP3 6675 TIP3 H2 HT 0.417000 1.00800 0 + 44292 TIP3 6676 TIP3 OH2 OT -0.834000 15.9994 0 + 44293 TIP3 6676 TIP3 H1 HT 0.417000 1.00800 0 + 44294 TIP3 6676 TIP3 H2 HT 0.417000 1.00800 0 + 44295 TIP3 6677 TIP3 OH2 OT -0.834000 15.9994 0 + 44296 TIP3 6677 TIP3 H1 HT 0.417000 1.00800 0 + 44297 TIP3 6677 TIP3 H2 HT 0.417000 1.00800 0 + 44298 TIP3 6678 TIP3 OH2 OT -0.834000 15.9994 0 + 44299 TIP3 6678 TIP3 H1 HT 0.417000 1.00800 0 + 44300 TIP3 6678 TIP3 H2 HT 0.417000 1.00800 0 + 44301 TIP3 6679 TIP3 OH2 OT -0.834000 15.9994 0 + 44302 TIP3 6679 TIP3 H1 HT 0.417000 1.00800 0 + 44303 TIP3 6679 TIP3 H2 HT 0.417000 1.00800 0 + 44304 TIP3 6680 TIP3 OH2 OT -0.834000 15.9994 0 + 44305 TIP3 6680 TIP3 H1 HT 0.417000 1.00800 0 + 44306 TIP3 6680 TIP3 H2 HT 0.417000 1.00800 0 + 44307 TIP3 6681 TIP3 OH2 OT -0.834000 15.9994 0 + 44308 TIP3 6681 TIP3 H1 HT 0.417000 1.00800 0 + 44309 TIP3 6681 TIP3 H2 HT 0.417000 1.00800 0 + 44310 TIP3 6682 TIP3 OH2 OT -0.834000 15.9994 0 + 44311 TIP3 6682 TIP3 H1 HT 0.417000 1.00800 0 + 44312 TIP3 6682 TIP3 H2 HT 0.417000 1.00800 0 + 44313 TIP3 6683 TIP3 OH2 OT -0.834000 15.9994 0 + 44314 TIP3 6683 TIP3 H1 HT 0.417000 1.00800 0 + 44315 TIP3 6683 TIP3 H2 HT 0.417000 1.00800 0 + 44316 TIP3 6684 TIP3 OH2 OT -0.834000 15.9994 0 + 44317 TIP3 6684 TIP3 H1 HT 0.417000 1.00800 0 + 44318 TIP3 6684 TIP3 H2 HT 0.417000 1.00800 0 + 44319 TIP3 6685 TIP3 OH2 OT -0.834000 15.9994 0 + 44320 TIP3 6685 TIP3 H1 HT 0.417000 1.00800 0 + 44321 TIP3 6685 TIP3 H2 HT 0.417000 1.00800 0 + 44322 TIP3 6686 TIP3 OH2 OT -0.834000 15.9994 0 + 44323 TIP3 6686 TIP3 H1 HT 0.417000 1.00800 0 + 44324 TIP3 6686 TIP3 H2 HT 0.417000 1.00800 0 + 44325 TIP3 6687 TIP3 OH2 OT -0.834000 15.9994 0 + 44326 TIP3 6687 TIP3 H1 HT 0.417000 1.00800 0 + 44327 TIP3 6687 TIP3 H2 HT 0.417000 1.00800 0 + 44328 TIP3 6688 TIP3 OH2 OT -0.834000 15.9994 0 + 44329 TIP3 6688 TIP3 H1 HT 0.417000 1.00800 0 + 44330 TIP3 6688 TIP3 H2 HT 0.417000 1.00800 0 + 44331 TIP3 6689 TIP3 OH2 OT -0.834000 15.9994 0 + 44332 TIP3 6689 TIP3 H1 HT 0.417000 1.00800 0 + 44333 TIP3 6689 TIP3 H2 HT 0.417000 1.00800 0 + 44334 TIP3 6690 TIP3 OH2 OT -0.834000 15.9994 0 + 44335 TIP3 6690 TIP3 H1 HT 0.417000 1.00800 0 + 44336 TIP3 6690 TIP3 H2 HT 0.417000 1.00800 0 + 44337 TIP3 6691 TIP3 OH2 OT -0.834000 15.9994 0 + 44338 TIP3 6691 TIP3 H1 HT 0.417000 1.00800 0 + 44339 TIP3 6691 TIP3 H2 HT 0.417000 1.00800 0 + 44340 TIP3 6692 TIP3 OH2 OT -0.834000 15.9994 0 + 44341 TIP3 6692 TIP3 H1 HT 0.417000 1.00800 0 + 44342 TIP3 6692 TIP3 H2 HT 0.417000 1.00800 0 + 44343 TIP3 6693 TIP3 OH2 OT -0.834000 15.9994 0 + 44344 TIP3 6693 TIP3 H1 HT 0.417000 1.00800 0 + 44345 TIP3 6693 TIP3 H2 HT 0.417000 1.00800 0 + 44346 TIP3 6694 TIP3 OH2 OT -0.834000 15.9994 0 + 44347 TIP3 6694 TIP3 H1 HT 0.417000 1.00800 0 + 44348 TIP3 6694 TIP3 H2 HT 0.417000 1.00800 0 + 44349 TIP3 6695 TIP3 OH2 OT -0.834000 15.9994 0 + 44350 TIP3 6695 TIP3 H1 HT 0.417000 1.00800 0 + 44351 TIP3 6695 TIP3 H2 HT 0.417000 1.00800 0 + 44352 TIP3 6696 TIP3 OH2 OT -0.834000 15.9994 0 + 44353 TIP3 6696 TIP3 H1 HT 0.417000 1.00800 0 + 44354 TIP3 6696 TIP3 H2 HT 0.417000 1.00800 0 + 44355 TIP3 6697 TIP3 OH2 OT -0.834000 15.9994 0 + 44356 TIP3 6697 TIP3 H1 HT 0.417000 1.00800 0 + 44357 TIP3 6697 TIP3 H2 HT 0.417000 1.00800 0 + 44358 TIP3 6698 TIP3 OH2 OT -0.834000 15.9994 0 + 44359 TIP3 6698 TIP3 H1 HT 0.417000 1.00800 0 + 44360 TIP3 6698 TIP3 H2 HT 0.417000 1.00800 0 + 44361 TIP3 6699 TIP3 OH2 OT -0.834000 15.9994 0 + 44362 TIP3 6699 TIP3 H1 HT 0.417000 1.00800 0 + 44363 TIP3 6699 TIP3 H2 HT 0.417000 1.00800 0 + 44364 TIP3 6700 TIP3 OH2 OT -0.834000 15.9994 0 + 44365 TIP3 6700 TIP3 H1 HT 0.417000 1.00800 0 + 44366 TIP3 6700 TIP3 H2 HT 0.417000 1.00800 0 + 44367 TIP3 6701 TIP3 OH2 OT -0.834000 15.9994 0 + 44368 TIP3 6701 TIP3 H1 HT 0.417000 1.00800 0 + 44369 TIP3 6701 TIP3 H2 HT 0.417000 1.00800 0 + 44370 TIP3 6702 TIP3 OH2 OT -0.834000 15.9994 0 + 44371 TIP3 6702 TIP3 H1 HT 0.417000 1.00800 0 + 44372 TIP3 6702 TIP3 H2 HT 0.417000 1.00800 0 + 44373 TIP3 6703 TIP3 OH2 OT -0.834000 15.9994 0 + 44374 TIP3 6703 TIP3 H1 HT 0.417000 1.00800 0 + 44375 TIP3 6703 TIP3 H2 HT 0.417000 1.00800 0 + 44376 TIP3 6704 TIP3 OH2 OT -0.834000 15.9994 0 + 44377 TIP3 6704 TIP3 H1 HT 0.417000 1.00800 0 + 44378 TIP3 6704 TIP3 H2 HT 0.417000 1.00800 0 + 44379 TIP3 6705 TIP3 OH2 OT -0.834000 15.9994 0 + 44380 TIP3 6705 TIP3 H1 HT 0.417000 1.00800 0 + 44381 TIP3 6705 TIP3 H2 HT 0.417000 1.00800 0 + 44382 TIP3 6706 TIP3 OH2 OT -0.834000 15.9994 0 + 44383 TIP3 6706 TIP3 H1 HT 0.417000 1.00800 0 + 44384 TIP3 6706 TIP3 H2 HT 0.417000 1.00800 0 + 44385 TIP3 6707 TIP3 OH2 OT -0.834000 15.9994 0 + 44386 TIP3 6707 TIP3 H1 HT 0.417000 1.00800 0 + 44387 TIP3 6707 TIP3 H2 HT 0.417000 1.00800 0 + 44388 TIP3 6708 TIP3 OH2 OT -0.834000 15.9994 0 + 44389 TIP3 6708 TIP3 H1 HT 0.417000 1.00800 0 + 44390 TIP3 6708 TIP3 H2 HT 0.417000 1.00800 0 + 44391 TIP3 6709 TIP3 OH2 OT -0.834000 15.9994 0 + 44392 TIP3 6709 TIP3 H1 HT 0.417000 1.00800 0 + 44393 TIP3 6709 TIP3 H2 HT 0.417000 1.00800 0 + 44394 TIP3 6710 TIP3 OH2 OT -0.834000 15.9994 0 + 44395 TIP3 6710 TIP3 H1 HT 0.417000 1.00800 0 + 44396 TIP3 6710 TIP3 H2 HT 0.417000 1.00800 0 + 44397 TIP3 6711 TIP3 OH2 OT -0.834000 15.9994 0 + 44398 TIP3 6711 TIP3 H1 HT 0.417000 1.00800 0 + 44399 TIP3 6711 TIP3 H2 HT 0.417000 1.00800 0 + 44400 TIP3 6712 TIP3 OH2 OT -0.834000 15.9994 0 + 44401 TIP3 6712 TIP3 H1 HT 0.417000 1.00800 0 + 44402 TIP3 6712 TIP3 H2 HT 0.417000 1.00800 0 + 44403 TIP3 6713 TIP3 OH2 OT -0.834000 15.9994 0 + 44404 TIP3 6713 TIP3 H1 HT 0.417000 1.00800 0 + 44405 TIP3 6713 TIP3 H2 HT 0.417000 1.00800 0 + 44406 TIP3 6714 TIP3 OH2 OT -0.834000 15.9994 0 + 44407 TIP3 6714 TIP3 H1 HT 0.417000 1.00800 0 + 44408 TIP3 6714 TIP3 H2 HT 0.417000 1.00800 0 + 44409 TIP3 6715 TIP3 OH2 OT -0.834000 15.9994 0 + 44410 TIP3 6715 TIP3 H1 HT 0.417000 1.00800 0 + 44411 TIP3 6715 TIP3 H2 HT 0.417000 1.00800 0 + 44412 TIP3 6716 TIP3 OH2 OT -0.834000 15.9994 0 + 44413 TIP3 6716 TIP3 H1 HT 0.417000 1.00800 0 + 44414 TIP3 6716 TIP3 H2 HT 0.417000 1.00800 0 + 44415 TIP3 6717 TIP3 OH2 OT -0.834000 15.9994 0 + 44416 TIP3 6717 TIP3 H1 HT 0.417000 1.00800 0 + 44417 TIP3 6717 TIP3 H2 HT 0.417000 1.00800 0 + 44418 TIP3 6718 TIP3 OH2 OT -0.834000 15.9994 0 + 44419 TIP3 6718 TIP3 H1 HT 0.417000 1.00800 0 + 44420 TIP3 6718 TIP3 H2 HT 0.417000 1.00800 0 + 44421 TIP3 6719 TIP3 OH2 OT -0.834000 15.9994 0 + 44422 TIP3 6719 TIP3 H1 HT 0.417000 1.00800 0 + 44423 TIP3 6719 TIP3 H2 HT 0.417000 1.00800 0 + 44424 TIP3 6720 TIP3 OH2 OT -0.834000 15.9994 0 + 44425 TIP3 6720 TIP3 H1 HT 0.417000 1.00800 0 + 44426 TIP3 6720 TIP3 H2 HT 0.417000 1.00800 0 + 44427 TIP3 6721 TIP3 OH2 OT -0.834000 15.9994 0 + 44428 TIP3 6721 TIP3 H1 HT 0.417000 1.00800 0 + 44429 TIP3 6721 TIP3 H2 HT 0.417000 1.00800 0 + 44430 TIP3 6722 TIP3 OH2 OT -0.834000 15.9994 0 + 44431 TIP3 6722 TIP3 H1 HT 0.417000 1.00800 0 + 44432 TIP3 6722 TIP3 H2 HT 0.417000 1.00800 0 + 44433 TIP3 6723 TIP3 OH2 OT -0.834000 15.9994 0 + 44434 TIP3 6723 TIP3 H1 HT 0.417000 1.00800 0 + 44435 TIP3 6723 TIP3 H2 HT 0.417000 1.00800 0 + 44436 TIP3 6724 TIP3 OH2 OT -0.834000 15.9994 0 + 44437 TIP3 6724 TIP3 H1 HT 0.417000 1.00800 0 + 44438 TIP3 6724 TIP3 H2 HT 0.417000 1.00800 0 + 44439 TIP3 6725 TIP3 OH2 OT -0.834000 15.9994 0 + 44440 TIP3 6725 TIP3 H1 HT 0.417000 1.00800 0 + 44441 TIP3 6725 TIP3 H2 HT 0.417000 1.00800 0 + 44442 TIP3 6726 TIP3 OH2 OT -0.834000 15.9994 0 + 44443 TIP3 6726 TIP3 H1 HT 0.417000 1.00800 0 + 44444 TIP3 6726 TIP3 H2 HT 0.417000 1.00800 0 + 44445 TIP3 6727 TIP3 OH2 OT -0.834000 15.9994 0 + 44446 TIP3 6727 TIP3 H1 HT 0.417000 1.00800 0 + 44447 TIP3 6727 TIP3 H2 HT 0.417000 1.00800 0 + 44448 TIP3 6728 TIP3 OH2 OT -0.834000 15.9994 0 + 44449 TIP3 6728 TIP3 H1 HT 0.417000 1.00800 0 + 44450 TIP3 6728 TIP3 H2 HT 0.417000 1.00800 0 + 44451 TIP3 6729 TIP3 OH2 OT -0.834000 15.9994 0 + 44452 TIP3 6729 TIP3 H1 HT 0.417000 1.00800 0 + 44453 TIP3 6729 TIP3 H2 HT 0.417000 1.00800 0 + 44454 TIP3 6730 TIP3 OH2 OT -0.834000 15.9994 0 + 44455 TIP3 6730 TIP3 H1 HT 0.417000 1.00800 0 + 44456 TIP3 6730 TIP3 H2 HT 0.417000 1.00800 0 + 44457 TIP3 6731 TIP3 OH2 OT -0.834000 15.9994 0 + 44458 TIP3 6731 TIP3 H1 HT 0.417000 1.00800 0 + 44459 TIP3 6731 TIP3 H2 HT 0.417000 1.00800 0 + 44460 TIP3 6732 TIP3 OH2 OT -0.834000 15.9994 0 + 44461 TIP3 6732 TIP3 H1 HT 0.417000 1.00800 0 + 44462 TIP3 6732 TIP3 H2 HT 0.417000 1.00800 0 + 44463 TIP3 6733 TIP3 OH2 OT -0.834000 15.9994 0 + 44464 TIP3 6733 TIP3 H1 HT 0.417000 1.00800 0 + 44465 TIP3 6733 TIP3 H2 HT 0.417000 1.00800 0 + 44466 TIP3 6734 TIP3 OH2 OT -0.834000 15.9994 0 + 44467 TIP3 6734 TIP3 H1 HT 0.417000 1.00800 0 + 44468 TIP3 6734 TIP3 H2 HT 0.417000 1.00800 0 + 44469 TIP3 6735 TIP3 OH2 OT -0.834000 15.9994 0 + 44470 TIP3 6735 TIP3 H1 HT 0.417000 1.00800 0 + 44471 TIP3 6735 TIP3 H2 HT 0.417000 1.00800 0 + 44472 TIP3 6736 TIP3 OH2 OT -0.834000 15.9994 0 + 44473 TIP3 6736 TIP3 H1 HT 0.417000 1.00800 0 + 44474 TIP3 6736 TIP3 H2 HT 0.417000 1.00800 0 + 44475 TIP3 6737 TIP3 OH2 OT -0.834000 15.9994 0 + 44476 TIP3 6737 TIP3 H1 HT 0.417000 1.00800 0 + 44477 TIP3 6737 TIP3 H2 HT 0.417000 1.00800 0 + 44478 TIP3 6738 TIP3 OH2 OT -0.834000 15.9994 0 + 44479 TIP3 6738 TIP3 H1 HT 0.417000 1.00800 0 + 44480 TIP3 6738 TIP3 H2 HT 0.417000 1.00800 0 + 44481 TIP3 6739 TIP3 OH2 OT -0.834000 15.9994 0 + 44482 TIP3 6739 TIP3 H1 HT 0.417000 1.00800 0 + 44483 TIP3 6739 TIP3 H2 HT 0.417000 1.00800 0 + 44484 TIP3 6740 TIP3 OH2 OT -0.834000 15.9994 0 + 44485 TIP3 6740 TIP3 H1 HT 0.417000 1.00800 0 + 44486 TIP3 6740 TIP3 H2 HT 0.417000 1.00800 0 + 44487 TIP3 6741 TIP3 OH2 OT -0.834000 15.9994 0 + 44488 TIP3 6741 TIP3 H1 HT 0.417000 1.00800 0 + 44489 TIP3 6741 TIP3 H2 HT 0.417000 1.00800 0 + 44490 TIP3 6742 TIP3 OH2 OT -0.834000 15.9994 0 + 44491 TIP3 6742 TIP3 H1 HT 0.417000 1.00800 0 + 44492 TIP3 6742 TIP3 H2 HT 0.417000 1.00800 0 + 44493 TIP3 6743 TIP3 OH2 OT -0.834000 15.9994 0 + 44494 TIP3 6743 TIP3 H1 HT 0.417000 1.00800 0 + 44495 TIP3 6743 TIP3 H2 HT 0.417000 1.00800 0 + 44496 TIP3 6744 TIP3 OH2 OT -0.834000 15.9994 0 + 44497 TIP3 6744 TIP3 H1 HT 0.417000 1.00800 0 + 44498 TIP3 6744 TIP3 H2 HT 0.417000 1.00800 0 + 44499 TIP3 6745 TIP3 OH2 OT -0.834000 15.9994 0 + 44500 TIP3 6745 TIP3 H1 HT 0.417000 1.00800 0 + 44501 TIP3 6745 TIP3 H2 HT 0.417000 1.00800 0 + 44502 TIP3 6746 TIP3 OH2 OT -0.834000 15.9994 0 + 44503 TIP3 6746 TIP3 H1 HT 0.417000 1.00800 0 + 44504 TIP3 6746 TIP3 H2 HT 0.417000 1.00800 0 + 44505 TIP3 6747 TIP3 OH2 OT -0.834000 15.9994 0 + 44506 TIP3 6747 TIP3 H1 HT 0.417000 1.00800 0 + 44507 TIP3 6747 TIP3 H2 HT 0.417000 1.00800 0 + 44508 TIP3 6748 TIP3 OH2 OT -0.834000 15.9994 0 + 44509 TIP3 6748 TIP3 H1 HT 0.417000 1.00800 0 + 44510 TIP3 6748 TIP3 H2 HT 0.417000 1.00800 0 + 44511 TIP3 6749 TIP3 OH2 OT -0.834000 15.9994 0 + 44512 TIP3 6749 TIP3 H1 HT 0.417000 1.00800 0 + 44513 TIP3 6749 TIP3 H2 HT 0.417000 1.00800 0 + 44514 TIP3 6750 TIP3 OH2 OT -0.834000 15.9994 0 + 44515 TIP3 6750 TIP3 H1 HT 0.417000 1.00800 0 + 44516 TIP3 6750 TIP3 H2 HT 0.417000 1.00800 0 + 44517 TIP3 6751 TIP3 OH2 OT -0.834000 15.9994 0 + 44518 TIP3 6751 TIP3 H1 HT 0.417000 1.00800 0 + 44519 TIP3 6751 TIP3 H2 HT 0.417000 1.00800 0 + 44520 TIP3 6752 TIP3 OH2 OT -0.834000 15.9994 0 + 44521 TIP3 6752 TIP3 H1 HT 0.417000 1.00800 0 + 44522 TIP3 6752 TIP3 H2 HT 0.417000 1.00800 0 + 44523 TIP3 6753 TIP3 OH2 OT -0.834000 15.9994 0 + 44524 TIP3 6753 TIP3 H1 HT 0.417000 1.00800 0 + 44525 TIP3 6753 TIP3 H2 HT 0.417000 1.00800 0 + 44526 TIP3 6754 TIP3 OH2 OT -0.834000 15.9994 0 + 44527 TIP3 6754 TIP3 H1 HT 0.417000 1.00800 0 + 44528 TIP3 6754 TIP3 H2 HT 0.417000 1.00800 0 + 44529 TIP3 6755 TIP3 OH2 OT -0.834000 15.9994 0 + 44530 TIP3 6755 TIP3 H1 HT 0.417000 1.00800 0 + 44531 TIP3 6755 TIP3 H2 HT 0.417000 1.00800 0 + 44532 TIP3 6756 TIP3 OH2 OT -0.834000 15.9994 0 + 44533 TIP3 6756 TIP3 H1 HT 0.417000 1.00800 0 + 44534 TIP3 6756 TIP3 H2 HT 0.417000 1.00800 0 + 44535 TIP3 6757 TIP3 OH2 OT -0.834000 15.9994 0 + 44536 TIP3 6757 TIP3 H1 HT 0.417000 1.00800 0 + 44537 TIP3 6757 TIP3 H2 HT 0.417000 1.00800 0 + 44538 TIP3 6758 TIP3 OH2 OT -0.834000 15.9994 0 + 44539 TIP3 6758 TIP3 H1 HT 0.417000 1.00800 0 + 44540 TIP3 6758 TIP3 H2 HT 0.417000 1.00800 0 + 44541 TIP3 6759 TIP3 OH2 OT -0.834000 15.9994 0 + 44542 TIP3 6759 TIP3 H1 HT 0.417000 1.00800 0 + 44543 TIP3 6759 TIP3 H2 HT 0.417000 1.00800 0 + 44544 TIP3 6760 TIP3 OH2 OT -0.834000 15.9994 0 + 44545 TIP3 6760 TIP3 H1 HT 0.417000 1.00800 0 + 44546 TIP3 6760 TIP3 H2 HT 0.417000 1.00800 0 + 44547 TIP3 6761 TIP3 OH2 OT -0.834000 15.9994 0 + 44548 TIP3 6761 TIP3 H1 HT 0.417000 1.00800 0 + 44549 TIP3 6761 TIP3 H2 HT 0.417000 1.00800 0 + 44550 TIP3 6762 TIP3 OH2 OT -0.834000 15.9994 0 + 44551 TIP3 6762 TIP3 H1 HT 0.417000 1.00800 0 + 44552 TIP3 6762 TIP3 H2 HT 0.417000 1.00800 0 + 44553 TIP3 6763 TIP3 OH2 OT -0.834000 15.9994 0 + 44554 TIP3 6763 TIP3 H1 HT 0.417000 1.00800 0 + 44555 TIP3 6763 TIP3 H2 HT 0.417000 1.00800 0 + 44556 TIP3 6764 TIP3 OH2 OT -0.834000 15.9994 0 + 44557 TIP3 6764 TIP3 H1 HT 0.417000 1.00800 0 + 44558 TIP3 6764 TIP3 H2 HT 0.417000 1.00800 0 + 44559 TIP3 6765 TIP3 OH2 OT -0.834000 15.9994 0 + 44560 TIP3 6765 TIP3 H1 HT 0.417000 1.00800 0 + 44561 TIP3 6765 TIP3 H2 HT 0.417000 1.00800 0 + 44562 TIP3 6766 TIP3 OH2 OT -0.834000 15.9994 0 + 44563 TIP3 6766 TIP3 H1 HT 0.417000 1.00800 0 + 44564 TIP3 6766 TIP3 H2 HT 0.417000 1.00800 0 + 44565 TIP3 6767 TIP3 OH2 OT -0.834000 15.9994 0 + 44566 TIP3 6767 TIP3 H1 HT 0.417000 1.00800 0 + 44567 TIP3 6767 TIP3 H2 HT 0.417000 1.00800 0 + 44568 TIP3 6768 TIP3 OH2 OT -0.834000 15.9994 0 + 44569 TIP3 6768 TIP3 H1 HT 0.417000 1.00800 0 + 44570 TIP3 6768 TIP3 H2 HT 0.417000 1.00800 0 + 44571 TIP3 6769 TIP3 OH2 OT -0.834000 15.9994 0 + 44572 TIP3 6769 TIP3 H1 HT 0.417000 1.00800 0 + 44573 TIP3 6769 TIP3 H2 HT 0.417000 1.00800 0 + 44574 TIP3 6770 TIP3 OH2 OT -0.834000 15.9994 0 + 44575 TIP3 6770 TIP3 H1 HT 0.417000 1.00800 0 + 44576 TIP3 6770 TIP3 H2 HT 0.417000 1.00800 0 + 44577 TIP3 6771 TIP3 OH2 OT -0.834000 15.9994 0 + 44578 TIP3 6771 TIP3 H1 HT 0.417000 1.00800 0 + 44579 TIP3 6771 TIP3 H2 HT 0.417000 1.00800 0 + 44580 TIP3 6772 TIP3 OH2 OT -0.834000 15.9994 0 + 44581 TIP3 6772 TIP3 H1 HT 0.417000 1.00800 0 + 44582 TIP3 6772 TIP3 H2 HT 0.417000 1.00800 0 + 44583 TIP3 6773 TIP3 OH2 OT -0.834000 15.9994 0 + 44584 TIP3 6773 TIP3 H1 HT 0.417000 1.00800 0 + 44585 TIP3 6773 TIP3 H2 HT 0.417000 1.00800 0 + 44586 TIP3 6774 TIP3 OH2 OT -0.834000 15.9994 0 + 44587 TIP3 6774 TIP3 H1 HT 0.417000 1.00800 0 + 44588 TIP3 6774 TIP3 H2 HT 0.417000 1.00800 0 + 44589 TIP3 6775 TIP3 OH2 OT -0.834000 15.9994 0 + 44590 TIP3 6775 TIP3 H1 HT 0.417000 1.00800 0 + 44591 TIP3 6775 TIP3 H2 HT 0.417000 1.00800 0 + 44592 TIP3 6776 TIP3 OH2 OT -0.834000 15.9994 0 + 44593 TIP3 6776 TIP3 H1 HT 0.417000 1.00800 0 + 44594 TIP3 6776 TIP3 H2 HT 0.417000 1.00800 0 + 44595 TIP3 6777 TIP3 OH2 OT -0.834000 15.9994 0 + 44596 TIP3 6777 TIP3 H1 HT 0.417000 1.00800 0 + 44597 TIP3 6777 TIP3 H2 HT 0.417000 1.00800 0 + 44598 TIP3 6778 TIP3 OH2 OT -0.834000 15.9994 0 + 44599 TIP3 6778 TIP3 H1 HT 0.417000 1.00800 0 + 44600 TIP3 6778 TIP3 H2 HT 0.417000 1.00800 0 + 44601 TIP3 6779 TIP3 OH2 OT -0.834000 15.9994 0 + 44602 TIP3 6779 TIP3 H1 HT 0.417000 1.00800 0 + 44603 TIP3 6779 TIP3 H2 HT 0.417000 1.00800 0 + 44604 TIP3 6780 TIP3 OH2 OT -0.834000 15.9994 0 + 44605 TIP3 6780 TIP3 H1 HT 0.417000 1.00800 0 + 44606 TIP3 6780 TIP3 H2 HT 0.417000 1.00800 0 + 44607 TIP3 6781 TIP3 OH2 OT -0.834000 15.9994 0 + 44608 TIP3 6781 TIP3 H1 HT 0.417000 1.00800 0 + 44609 TIP3 6781 TIP3 H2 HT 0.417000 1.00800 0 + 44610 TIP3 6782 TIP3 OH2 OT -0.834000 15.9994 0 + 44611 TIP3 6782 TIP3 H1 HT 0.417000 1.00800 0 + 44612 TIP3 6782 TIP3 H2 HT 0.417000 1.00800 0 + 44613 TIP3 6783 TIP3 OH2 OT -0.834000 15.9994 0 + 44614 TIP3 6783 TIP3 H1 HT 0.417000 1.00800 0 + 44615 TIP3 6783 TIP3 H2 HT 0.417000 1.00800 0 + 44616 TIP3 6784 TIP3 OH2 OT -0.834000 15.9994 0 + 44617 TIP3 6784 TIP3 H1 HT 0.417000 1.00800 0 + 44618 TIP3 6784 TIP3 H2 HT 0.417000 1.00800 0 + 44619 TIP3 6785 TIP3 OH2 OT -0.834000 15.9994 0 + 44620 TIP3 6785 TIP3 H1 HT 0.417000 1.00800 0 + 44621 TIP3 6785 TIP3 H2 HT 0.417000 1.00800 0 + 44622 TIP3 6786 TIP3 OH2 OT -0.834000 15.9994 0 + 44623 TIP3 6786 TIP3 H1 HT 0.417000 1.00800 0 + 44624 TIP3 6786 TIP3 H2 HT 0.417000 1.00800 0 + 44625 TIP3 6787 TIP3 OH2 OT -0.834000 15.9994 0 + 44626 TIP3 6787 TIP3 H1 HT 0.417000 1.00800 0 + 44627 TIP3 6787 TIP3 H2 HT 0.417000 1.00800 0 + 44628 TIP3 6788 TIP3 OH2 OT -0.834000 15.9994 0 + 44629 TIP3 6788 TIP3 H1 HT 0.417000 1.00800 0 + 44630 TIP3 6788 TIP3 H2 HT 0.417000 1.00800 0 + 44631 TIP3 6789 TIP3 OH2 OT -0.834000 15.9994 0 + 44632 TIP3 6789 TIP3 H1 HT 0.417000 1.00800 0 + 44633 TIP3 6789 TIP3 H2 HT 0.417000 1.00800 0 + 44634 TIP3 6790 TIP3 OH2 OT -0.834000 15.9994 0 + 44635 TIP3 6790 TIP3 H1 HT 0.417000 1.00800 0 + 44636 TIP3 6790 TIP3 H2 HT 0.417000 1.00800 0 + 44637 TIP3 6791 TIP3 OH2 OT -0.834000 15.9994 0 + 44638 TIP3 6791 TIP3 H1 HT 0.417000 1.00800 0 + 44639 TIP3 6791 TIP3 H2 HT 0.417000 1.00800 0 + 44640 TIP3 6792 TIP3 OH2 OT -0.834000 15.9994 0 + 44641 TIP3 6792 TIP3 H1 HT 0.417000 1.00800 0 + 44642 TIP3 6792 TIP3 H2 HT 0.417000 1.00800 0 + 44643 TIP3 6793 TIP3 OH2 OT -0.834000 15.9994 0 + 44644 TIP3 6793 TIP3 H1 HT 0.417000 1.00800 0 + 44645 TIP3 6793 TIP3 H2 HT 0.417000 1.00800 0 + 44646 TIP3 6794 TIP3 OH2 OT -0.834000 15.9994 0 + 44647 TIP3 6794 TIP3 H1 HT 0.417000 1.00800 0 + 44648 TIP3 6794 TIP3 H2 HT 0.417000 1.00800 0 + 44649 TIP3 6795 TIP3 OH2 OT -0.834000 15.9994 0 + 44650 TIP3 6795 TIP3 H1 HT 0.417000 1.00800 0 + 44651 TIP3 6795 TIP3 H2 HT 0.417000 1.00800 0 + 44652 TIP3 6796 TIP3 OH2 OT -0.834000 15.9994 0 + 44653 TIP3 6796 TIP3 H1 HT 0.417000 1.00800 0 + 44654 TIP3 6796 TIP3 H2 HT 0.417000 1.00800 0 + 44655 TIP3 6797 TIP3 OH2 OT -0.834000 15.9994 0 + 44656 TIP3 6797 TIP3 H1 HT 0.417000 1.00800 0 + 44657 TIP3 6797 TIP3 H2 HT 0.417000 1.00800 0 + 44658 TIP3 6798 TIP3 OH2 OT -0.834000 15.9994 0 + 44659 TIP3 6798 TIP3 H1 HT 0.417000 1.00800 0 + 44660 TIP3 6798 TIP3 H2 HT 0.417000 1.00800 0 + 44661 TIP3 6799 TIP3 OH2 OT -0.834000 15.9994 0 + 44662 TIP3 6799 TIP3 H1 HT 0.417000 1.00800 0 + 44663 TIP3 6799 TIP3 H2 HT 0.417000 1.00800 0 + 44664 TIP3 6800 TIP3 OH2 OT -0.834000 15.9994 0 + 44665 TIP3 6800 TIP3 H1 HT 0.417000 1.00800 0 + 44666 TIP3 6800 TIP3 H2 HT 0.417000 1.00800 0 + 44667 TIP3 6801 TIP3 OH2 OT -0.834000 15.9994 0 + 44668 TIP3 6801 TIP3 H1 HT 0.417000 1.00800 0 + 44669 TIP3 6801 TIP3 H2 HT 0.417000 1.00800 0 + 44670 TIP3 6802 TIP3 OH2 OT -0.834000 15.9994 0 + 44671 TIP3 6802 TIP3 H1 HT 0.417000 1.00800 0 + 44672 TIP3 6802 TIP3 H2 HT 0.417000 1.00800 0 + 44673 TIP3 6803 TIP3 OH2 OT -0.834000 15.9994 0 + 44674 TIP3 6803 TIP3 H1 HT 0.417000 1.00800 0 + 44675 TIP3 6803 TIP3 H2 HT 0.417000 1.00800 0 + 44676 TIP3 6804 TIP3 OH2 OT -0.834000 15.9994 0 + 44677 TIP3 6804 TIP3 H1 HT 0.417000 1.00800 0 + 44678 TIP3 6804 TIP3 H2 HT 0.417000 1.00800 0 + 44679 TIP3 6805 TIP3 OH2 OT -0.834000 15.9994 0 + 44680 TIP3 6805 TIP3 H1 HT 0.417000 1.00800 0 + 44681 TIP3 6805 TIP3 H2 HT 0.417000 1.00800 0 + 44682 TIP3 6806 TIP3 OH2 OT -0.834000 15.9994 0 + 44683 TIP3 6806 TIP3 H1 HT 0.417000 1.00800 0 + 44684 TIP3 6806 TIP3 H2 HT 0.417000 1.00800 0 + 44685 TIP3 6807 TIP3 OH2 OT -0.834000 15.9994 0 + 44686 TIP3 6807 TIP3 H1 HT 0.417000 1.00800 0 + 44687 TIP3 6807 TIP3 H2 HT 0.417000 1.00800 0 + 44688 TIP3 6808 TIP3 OH2 OT -0.834000 15.9994 0 + 44689 TIP3 6808 TIP3 H1 HT 0.417000 1.00800 0 + 44690 TIP3 6808 TIP3 H2 HT 0.417000 1.00800 0 + 44691 TIP3 6809 TIP3 OH2 OT -0.834000 15.9994 0 + 44692 TIP3 6809 TIP3 H1 HT 0.417000 1.00800 0 + 44693 TIP3 6809 TIP3 H2 HT 0.417000 1.00800 0 + 44694 TIP3 6810 TIP3 OH2 OT -0.834000 15.9994 0 + 44695 TIP3 6810 TIP3 H1 HT 0.417000 1.00800 0 + 44696 TIP3 6810 TIP3 H2 HT 0.417000 1.00800 0 + 44697 TIP3 6811 TIP3 OH2 OT -0.834000 15.9994 0 + 44698 TIP3 6811 TIP3 H1 HT 0.417000 1.00800 0 + 44699 TIP3 6811 TIP3 H2 HT 0.417000 1.00800 0 + 44700 TIP3 6812 TIP3 OH2 OT -0.834000 15.9994 0 + 44701 TIP3 6812 TIP3 H1 HT 0.417000 1.00800 0 + 44702 TIP3 6812 TIP3 H2 HT 0.417000 1.00800 0 + 44703 TIP3 6813 TIP3 OH2 OT -0.834000 15.9994 0 + 44704 TIP3 6813 TIP3 H1 HT 0.417000 1.00800 0 + 44705 TIP3 6813 TIP3 H2 HT 0.417000 1.00800 0 + 44706 TIP3 6814 TIP3 OH2 OT -0.834000 15.9994 0 + 44707 TIP3 6814 TIP3 H1 HT 0.417000 1.00800 0 + 44708 TIP3 6814 TIP3 H2 HT 0.417000 1.00800 0 + 44709 TIP3 6815 TIP3 OH2 OT -0.834000 15.9994 0 + 44710 TIP3 6815 TIP3 H1 HT 0.417000 1.00800 0 + 44711 TIP3 6815 TIP3 H2 HT 0.417000 1.00800 0 + 44712 TIP3 6816 TIP3 OH2 OT -0.834000 15.9994 0 + 44713 TIP3 6816 TIP3 H1 HT 0.417000 1.00800 0 + 44714 TIP3 6816 TIP3 H2 HT 0.417000 1.00800 0 + 44715 TIP3 6817 TIP3 OH2 OT -0.834000 15.9994 0 + 44716 TIP3 6817 TIP3 H1 HT 0.417000 1.00800 0 + 44717 TIP3 6817 TIP3 H2 HT 0.417000 1.00800 0 + 44718 TIP3 6818 TIP3 OH2 OT -0.834000 15.9994 0 + 44719 TIP3 6818 TIP3 H1 HT 0.417000 1.00800 0 + 44720 TIP3 6818 TIP3 H2 HT 0.417000 1.00800 0 + 44721 TIP3 6819 TIP3 OH2 OT -0.834000 15.9994 0 + 44722 TIP3 6819 TIP3 H1 HT 0.417000 1.00800 0 + 44723 TIP3 6819 TIP3 H2 HT 0.417000 1.00800 0 + 44724 TIP3 6820 TIP3 OH2 OT -0.834000 15.9994 0 + 44725 TIP3 6820 TIP3 H1 HT 0.417000 1.00800 0 + 44726 TIP3 6820 TIP3 H2 HT 0.417000 1.00800 0 + 44727 TIP3 6821 TIP3 OH2 OT -0.834000 15.9994 0 + 44728 TIP3 6821 TIP3 H1 HT 0.417000 1.00800 0 + 44729 TIP3 6821 TIP3 H2 HT 0.417000 1.00800 0 + 44730 TIP3 6822 TIP3 OH2 OT -0.834000 15.9994 0 + 44731 TIP3 6822 TIP3 H1 HT 0.417000 1.00800 0 + 44732 TIP3 6822 TIP3 H2 HT 0.417000 1.00800 0 + 44733 TIP3 6823 TIP3 OH2 OT -0.834000 15.9994 0 + 44734 TIP3 6823 TIP3 H1 HT 0.417000 1.00800 0 + 44735 TIP3 6823 TIP3 H2 HT 0.417000 1.00800 0 + 44736 TIP3 6824 TIP3 OH2 OT -0.834000 15.9994 0 + 44737 TIP3 6824 TIP3 H1 HT 0.417000 1.00800 0 + 44738 TIP3 6824 TIP3 H2 HT 0.417000 1.00800 0 + 44739 TIP3 6825 TIP3 OH2 OT -0.834000 15.9994 0 + 44740 TIP3 6825 TIP3 H1 HT 0.417000 1.00800 0 + 44741 TIP3 6825 TIP3 H2 HT 0.417000 1.00800 0 + 44742 TIP3 6826 TIP3 OH2 OT -0.834000 15.9994 0 + 44743 TIP3 6826 TIP3 H1 HT 0.417000 1.00800 0 + 44744 TIP3 6826 TIP3 H2 HT 0.417000 1.00800 0 + 44745 TIP3 6827 TIP3 OH2 OT -0.834000 15.9994 0 + 44746 TIP3 6827 TIP3 H1 HT 0.417000 1.00800 0 + 44747 TIP3 6827 TIP3 H2 HT 0.417000 1.00800 0 + 44748 TIP3 6828 TIP3 OH2 OT -0.834000 15.9994 0 + 44749 TIP3 6828 TIP3 H1 HT 0.417000 1.00800 0 + 44750 TIP3 6828 TIP3 H2 HT 0.417000 1.00800 0 + 44751 TIP3 6829 TIP3 OH2 OT -0.834000 15.9994 0 + 44752 TIP3 6829 TIP3 H1 HT 0.417000 1.00800 0 + 44753 TIP3 6829 TIP3 H2 HT 0.417000 1.00800 0 + 44754 TIP3 6830 TIP3 OH2 OT -0.834000 15.9994 0 + 44755 TIP3 6830 TIP3 H1 HT 0.417000 1.00800 0 + 44756 TIP3 6830 TIP3 H2 HT 0.417000 1.00800 0 + 44757 TIP3 6831 TIP3 OH2 OT -0.834000 15.9994 0 + 44758 TIP3 6831 TIP3 H1 HT 0.417000 1.00800 0 + 44759 TIP3 6831 TIP3 H2 HT 0.417000 1.00800 0 + 44760 TIP3 6832 TIP3 OH2 OT -0.834000 15.9994 0 + 44761 TIP3 6832 TIP3 H1 HT 0.417000 1.00800 0 + 44762 TIP3 6832 TIP3 H2 HT 0.417000 1.00800 0 + 44763 TIP3 6833 TIP3 OH2 OT -0.834000 15.9994 0 + 44764 TIP3 6833 TIP3 H1 HT 0.417000 1.00800 0 + 44765 TIP3 6833 TIP3 H2 HT 0.417000 1.00800 0 + 44766 TIP3 6834 TIP3 OH2 OT -0.834000 15.9994 0 + 44767 TIP3 6834 TIP3 H1 HT 0.417000 1.00800 0 + 44768 TIP3 6834 TIP3 H2 HT 0.417000 1.00800 0 + 44769 TIP3 6835 TIP3 OH2 OT -0.834000 15.9994 0 + 44770 TIP3 6835 TIP3 H1 HT 0.417000 1.00800 0 + 44771 TIP3 6835 TIP3 H2 HT 0.417000 1.00800 0 + 44772 TIP3 6836 TIP3 OH2 OT -0.834000 15.9994 0 + 44773 TIP3 6836 TIP3 H1 HT 0.417000 1.00800 0 + 44774 TIP3 6836 TIP3 H2 HT 0.417000 1.00800 0 + 44775 TIP3 6837 TIP3 OH2 OT -0.834000 15.9994 0 + 44776 TIP3 6837 TIP3 H1 HT 0.417000 1.00800 0 + 44777 TIP3 6837 TIP3 H2 HT 0.417000 1.00800 0 + 44778 TIP3 6838 TIP3 OH2 OT -0.834000 15.9994 0 + 44779 TIP3 6838 TIP3 H1 HT 0.417000 1.00800 0 + 44780 TIP3 6838 TIP3 H2 HT 0.417000 1.00800 0 + 44781 TIP3 6839 TIP3 OH2 OT -0.834000 15.9994 0 + 44782 TIP3 6839 TIP3 H1 HT 0.417000 1.00800 0 + 44783 TIP3 6839 TIP3 H2 HT 0.417000 1.00800 0 + 44784 TIP3 6840 TIP3 OH2 OT -0.834000 15.9994 0 + 44785 TIP3 6840 TIP3 H1 HT 0.417000 1.00800 0 + 44786 TIP3 6840 TIP3 H2 HT 0.417000 1.00800 0 + 44787 TIP3 6841 TIP3 OH2 OT -0.834000 15.9994 0 + 44788 TIP3 6841 TIP3 H1 HT 0.417000 1.00800 0 + 44789 TIP3 6841 TIP3 H2 HT 0.417000 1.00800 0 + 44790 TIP3 6842 TIP3 OH2 OT -0.834000 15.9994 0 + 44791 TIP3 6842 TIP3 H1 HT 0.417000 1.00800 0 + 44792 TIP3 6842 TIP3 H2 HT 0.417000 1.00800 0 + 44793 TIP3 6843 TIP3 OH2 OT -0.834000 15.9994 0 + 44794 TIP3 6843 TIP3 H1 HT 0.417000 1.00800 0 + 44795 TIP3 6843 TIP3 H2 HT 0.417000 1.00800 0 + 44796 TIP3 6844 TIP3 OH2 OT -0.834000 15.9994 0 + 44797 TIP3 6844 TIP3 H1 HT 0.417000 1.00800 0 + 44798 TIP3 6844 TIP3 H2 HT 0.417000 1.00800 0 + 44799 TIP3 6845 TIP3 OH2 OT -0.834000 15.9994 0 + 44800 TIP3 6845 TIP3 H1 HT 0.417000 1.00800 0 + 44801 TIP3 6845 TIP3 H2 HT 0.417000 1.00800 0 + 44802 TIP3 6846 TIP3 OH2 OT -0.834000 15.9994 0 + 44803 TIP3 6846 TIP3 H1 HT 0.417000 1.00800 0 + 44804 TIP3 6846 TIP3 H2 HT 0.417000 1.00800 0 + 44805 TIP3 6847 TIP3 OH2 OT -0.834000 15.9994 0 + 44806 TIP3 6847 TIP3 H1 HT 0.417000 1.00800 0 + 44807 TIP3 6847 TIP3 H2 HT 0.417000 1.00800 0 + 44808 TIP3 6848 TIP3 OH2 OT -0.834000 15.9994 0 + 44809 TIP3 6848 TIP3 H1 HT 0.417000 1.00800 0 + 44810 TIP3 6848 TIP3 H2 HT 0.417000 1.00800 0 + 44811 TIP3 6849 TIP3 OH2 OT -0.834000 15.9994 0 + 44812 TIP3 6849 TIP3 H1 HT 0.417000 1.00800 0 + 44813 TIP3 6849 TIP3 H2 HT 0.417000 1.00800 0 + 44814 TIP3 6850 TIP3 OH2 OT -0.834000 15.9994 0 + 44815 TIP3 6850 TIP3 H1 HT 0.417000 1.00800 0 + 44816 TIP3 6850 TIP3 H2 HT 0.417000 1.00800 0 + 44817 TIP3 6851 TIP3 OH2 OT -0.834000 15.9994 0 + 44818 TIP3 6851 TIP3 H1 HT 0.417000 1.00800 0 + 44819 TIP3 6851 TIP3 H2 HT 0.417000 1.00800 0 + 44820 TIP3 6852 TIP3 OH2 OT -0.834000 15.9994 0 + 44821 TIP3 6852 TIP3 H1 HT 0.417000 1.00800 0 + 44822 TIP3 6852 TIP3 H2 HT 0.417000 1.00800 0 + 44823 TIP3 6853 TIP3 OH2 OT -0.834000 15.9994 0 + 44824 TIP3 6853 TIP3 H1 HT 0.417000 1.00800 0 + 44825 TIP3 6853 TIP3 H2 HT 0.417000 1.00800 0 + 44826 TIP3 6854 TIP3 OH2 OT -0.834000 15.9994 0 + 44827 TIP3 6854 TIP3 H1 HT 0.417000 1.00800 0 + 44828 TIP3 6854 TIP3 H2 HT 0.417000 1.00800 0 + 44829 TIP3 6855 TIP3 OH2 OT -0.834000 15.9994 0 + 44830 TIP3 6855 TIP3 H1 HT 0.417000 1.00800 0 + 44831 TIP3 6855 TIP3 H2 HT 0.417000 1.00800 0 + 44832 TIP3 6856 TIP3 OH2 OT -0.834000 15.9994 0 + 44833 TIP3 6856 TIP3 H1 HT 0.417000 1.00800 0 + 44834 TIP3 6856 TIP3 H2 HT 0.417000 1.00800 0 + 44835 TIP3 6857 TIP3 OH2 OT -0.834000 15.9994 0 + 44836 TIP3 6857 TIP3 H1 HT 0.417000 1.00800 0 + 44837 TIP3 6857 TIP3 H2 HT 0.417000 1.00800 0 + 44838 TIP3 6858 TIP3 OH2 OT -0.834000 15.9994 0 + 44839 TIP3 6858 TIP3 H1 HT 0.417000 1.00800 0 + 44840 TIP3 6858 TIP3 H2 HT 0.417000 1.00800 0 + 44841 TIP3 6859 TIP3 OH2 OT -0.834000 15.9994 0 + 44842 TIP3 6859 TIP3 H1 HT 0.417000 1.00800 0 + 44843 TIP3 6859 TIP3 H2 HT 0.417000 1.00800 0 + 44844 TIP3 6860 TIP3 OH2 OT -0.834000 15.9994 0 + 44845 TIP3 6860 TIP3 H1 HT 0.417000 1.00800 0 + 44846 TIP3 6860 TIP3 H2 HT 0.417000 1.00800 0 + 44847 TIP3 6861 TIP3 OH2 OT -0.834000 15.9994 0 + 44848 TIP3 6861 TIP3 H1 HT 0.417000 1.00800 0 + 44849 TIP3 6861 TIP3 H2 HT 0.417000 1.00800 0 + 44850 TIP3 6862 TIP3 OH2 OT -0.834000 15.9994 0 + 44851 TIP3 6862 TIP3 H1 HT 0.417000 1.00800 0 + 44852 TIP3 6862 TIP3 H2 HT 0.417000 1.00800 0 + 44853 TIP3 6863 TIP3 OH2 OT -0.834000 15.9994 0 + 44854 TIP3 6863 TIP3 H1 HT 0.417000 1.00800 0 + 44855 TIP3 6863 TIP3 H2 HT 0.417000 1.00800 0 + 44856 TIP3 6864 TIP3 OH2 OT -0.834000 15.9994 0 + 44857 TIP3 6864 TIP3 H1 HT 0.417000 1.00800 0 + 44858 TIP3 6864 TIP3 H2 HT 0.417000 1.00800 0 + 44859 TIP3 6865 TIP3 OH2 OT -0.834000 15.9994 0 + 44860 TIP3 6865 TIP3 H1 HT 0.417000 1.00800 0 + 44861 TIP3 6865 TIP3 H2 HT 0.417000 1.00800 0 + 44862 TIP3 6866 TIP3 OH2 OT -0.834000 15.9994 0 + 44863 TIP3 6866 TIP3 H1 HT 0.417000 1.00800 0 + 44864 TIP3 6866 TIP3 H2 HT 0.417000 1.00800 0 + 44865 TIP3 6867 TIP3 OH2 OT -0.834000 15.9994 0 + 44866 TIP3 6867 TIP3 H1 HT 0.417000 1.00800 0 + 44867 TIP3 6867 TIP3 H2 HT 0.417000 1.00800 0 + 44868 TIP3 6868 TIP3 OH2 OT -0.834000 15.9994 0 + 44869 TIP3 6868 TIP3 H1 HT 0.417000 1.00800 0 + 44870 TIP3 6868 TIP3 H2 HT 0.417000 1.00800 0 + 44871 TIP3 6869 TIP3 OH2 OT -0.834000 15.9994 0 + 44872 TIP3 6869 TIP3 H1 HT 0.417000 1.00800 0 + 44873 TIP3 6869 TIP3 H2 HT 0.417000 1.00800 0 + 44874 TIP3 6870 TIP3 OH2 OT -0.834000 15.9994 0 + 44875 TIP3 6870 TIP3 H1 HT 0.417000 1.00800 0 + 44876 TIP3 6870 TIP3 H2 HT 0.417000 1.00800 0 + 44877 TIP3 6871 TIP3 OH2 OT -0.834000 15.9994 0 + 44878 TIP3 6871 TIP3 H1 HT 0.417000 1.00800 0 + 44879 TIP3 6871 TIP3 H2 HT 0.417000 1.00800 0 + 44880 TIP3 6872 TIP3 OH2 OT -0.834000 15.9994 0 + 44881 TIP3 6872 TIP3 H1 HT 0.417000 1.00800 0 + 44882 TIP3 6872 TIP3 H2 HT 0.417000 1.00800 0 + 44883 TIP3 6873 TIP3 OH2 OT -0.834000 15.9994 0 + 44884 TIP3 6873 TIP3 H1 HT 0.417000 1.00800 0 + 44885 TIP3 6873 TIP3 H2 HT 0.417000 1.00800 0 + 44886 TIP3 6874 TIP3 OH2 OT -0.834000 15.9994 0 + 44887 TIP3 6874 TIP3 H1 HT 0.417000 1.00800 0 + 44888 TIP3 6874 TIP3 H2 HT 0.417000 1.00800 0 + 44889 TIP3 6875 TIP3 OH2 OT -0.834000 15.9994 0 + 44890 TIP3 6875 TIP3 H1 HT 0.417000 1.00800 0 + 44891 TIP3 6875 TIP3 H2 HT 0.417000 1.00800 0 + 44892 TIP3 6876 TIP3 OH2 OT -0.834000 15.9994 0 + 44893 TIP3 6876 TIP3 H1 HT 0.417000 1.00800 0 + 44894 TIP3 6876 TIP3 H2 HT 0.417000 1.00800 0 + 44895 TIP3 6877 TIP3 OH2 OT -0.834000 15.9994 0 + 44896 TIP3 6877 TIP3 H1 HT 0.417000 1.00800 0 + 44897 TIP3 6877 TIP3 H2 HT 0.417000 1.00800 0 + 44898 TIP3 6878 TIP3 OH2 OT -0.834000 15.9994 0 + 44899 TIP3 6878 TIP3 H1 HT 0.417000 1.00800 0 + 44900 TIP3 6878 TIP3 H2 HT 0.417000 1.00800 0 + 44901 TIP3 6879 TIP3 OH2 OT -0.834000 15.9994 0 + 44902 TIP3 6879 TIP3 H1 HT 0.417000 1.00800 0 + 44903 TIP3 6879 TIP3 H2 HT 0.417000 1.00800 0 + 44904 TIP3 6880 TIP3 OH2 OT -0.834000 15.9994 0 + 44905 TIP3 6880 TIP3 H1 HT 0.417000 1.00800 0 + 44906 TIP3 6880 TIP3 H2 HT 0.417000 1.00800 0 + 44907 TIP3 6881 TIP3 OH2 OT -0.834000 15.9994 0 + 44908 TIP3 6881 TIP3 H1 HT 0.417000 1.00800 0 + 44909 TIP3 6881 TIP3 H2 HT 0.417000 1.00800 0 + 44910 TIP3 6882 TIP3 OH2 OT -0.834000 15.9994 0 + 44911 TIP3 6882 TIP3 H1 HT 0.417000 1.00800 0 + 44912 TIP3 6882 TIP3 H2 HT 0.417000 1.00800 0 + 44913 TIP3 6883 TIP3 OH2 OT -0.834000 15.9994 0 + 44914 TIP3 6883 TIP3 H1 HT 0.417000 1.00800 0 + 44915 TIP3 6883 TIP3 H2 HT 0.417000 1.00800 0 + 44916 TIP3 6884 TIP3 OH2 OT -0.834000 15.9994 0 + 44917 TIP3 6884 TIP3 H1 HT 0.417000 1.00800 0 + 44918 TIP3 6884 TIP3 H2 HT 0.417000 1.00800 0 + 44919 TIP3 6885 TIP3 OH2 OT -0.834000 15.9994 0 + 44920 TIP3 6885 TIP3 H1 HT 0.417000 1.00800 0 + 44921 TIP3 6885 TIP3 H2 HT 0.417000 1.00800 0 + 44922 TIP3 6886 TIP3 OH2 OT -0.834000 15.9994 0 + 44923 TIP3 6886 TIP3 H1 HT 0.417000 1.00800 0 + 44924 TIP3 6886 TIP3 H2 HT 0.417000 1.00800 0 + 44925 TIP3 6887 TIP3 OH2 OT -0.834000 15.9994 0 + 44926 TIP3 6887 TIP3 H1 HT 0.417000 1.00800 0 + 44927 TIP3 6887 TIP3 H2 HT 0.417000 1.00800 0 + 44928 TIP3 6888 TIP3 OH2 OT -0.834000 15.9994 0 + 44929 TIP3 6888 TIP3 H1 HT 0.417000 1.00800 0 + 44930 TIP3 6888 TIP3 H2 HT 0.417000 1.00800 0 + 44931 TIP3 6889 TIP3 OH2 OT -0.834000 15.9994 0 + 44932 TIP3 6889 TIP3 H1 HT 0.417000 1.00800 0 + 44933 TIP3 6889 TIP3 H2 HT 0.417000 1.00800 0 + 44934 TIP3 6890 TIP3 OH2 OT -0.834000 15.9994 0 + 44935 TIP3 6890 TIP3 H1 HT 0.417000 1.00800 0 + 44936 TIP3 6890 TIP3 H2 HT 0.417000 1.00800 0 + 44937 TIP3 6891 TIP3 OH2 OT -0.834000 15.9994 0 + 44938 TIP3 6891 TIP3 H1 HT 0.417000 1.00800 0 + 44939 TIP3 6891 TIP3 H2 HT 0.417000 1.00800 0 + 44940 TIP3 6892 TIP3 OH2 OT -0.834000 15.9994 0 + 44941 TIP3 6892 TIP3 H1 HT 0.417000 1.00800 0 + 44942 TIP3 6892 TIP3 H2 HT 0.417000 1.00800 0 + 44943 TIP3 6893 TIP3 OH2 OT -0.834000 15.9994 0 + 44944 TIP3 6893 TIP3 H1 HT 0.417000 1.00800 0 + 44945 TIP3 6893 TIP3 H2 HT 0.417000 1.00800 0 + 44946 TIP3 6894 TIP3 OH2 OT -0.834000 15.9994 0 + 44947 TIP3 6894 TIP3 H1 HT 0.417000 1.00800 0 + 44948 TIP3 6894 TIP3 H2 HT 0.417000 1.00800 0 + 44949 TIP3 6895 TIP3 OH2 OT -0.834000 15.9994 0 + 44950 TIP3 6895 TIP3 H1 HT 0.417000 1.00800 0 + 44951 TIP3 6895 TIP3 H2 HT 0.417000 1.00800 0 + 44952 TIP3 6896 TIP3 OH2 OT -0.834000 15.9994 0 + 44953 TIP3 6896 TIP3 H1 HT 0.417000 1.00800 0 + 44954 TIP3 6896 TIP3 H2 HT 0.417000 1.00800 0 + 44955 TIP3 6897 TIP3 OH2 OT -0.834000 15.9994 0 + 44956 TIP3 6897 TIP3 H1 HT 0.417000 1.00800 0 + 44957 TIP3 6897 TIP3 H2 HT 0.417000 1.00800 0 + 44958 TIP3 6898 TIP3 OH2 OT -0.834000 15.9994 0 + 44959 TIP3 6898 TIP3 H1 HT 0.417000 1.00800 0 + 44960 TIP3 6898 TIP3 H2 HT 0.417000 1.00800 0 + 44961 TIP3 6899 TIP3 OH2 OT -0.834000 15.9994 0 + 44962 TIP3 6899 TIP3 H1 HT 0.417000 1.00800 0 + 44963 TIP3 6899 TIP3 H2 HT 0.417000 1.00800 0 + 44964 TIP3 6900 TIP3 OH2 OT -0.834000 15.9994 0 + 44965 TIP3 6900 TIP3 H1 HT 0.417000 1.00800 0 + 44966 TIP3 6900 TIP3 H2 HT 0.417000 1.00800 0 + 44967 TIP3 6901 TIP3 OH2 OT -0.834000 15.9994 0 + 44968 TIP3 6901 TIP3 H1 HT 0.417000 1.00800 0 + 44969 TIP3 6901 TIP3 H2 HT 0.417000 1.00800 0 + 44970 TIP3 6902 TIP3 OH2 OT -0.834000 15.9994 0 + 44971 TIP3 6902 TIP3 H1 HT 0.417000 1.00800 0 + 44972 TIP3 6902 TIP3 H2 HT 0.417000 1.00800 0 + 44973 TIP3 6903 TIP3 OH2 OT -0.834000 15.9994 0 + 44974 TIP3 6903 TIP3 H1 HT 0.417000 1.00800 0 + 44975 TIP3 6903 TIP3 H2 HT 0.417000 1.00800 0 + 44976 TIP3 6904 TIP3 OH2 OT -0.834000 15.9994 0 + 44977 TIP3 6904 TIP3 H1 HT 0.417000 1.00800 0 + 44978 TIP3 6904 TIP3 H2 HT 0.417000 1.00800 0 + 44979 TIP3 6905 TIP3 OH2 OT -0.834000 15.9994 0 + 44980 TIP3 6905 TIP3 H1 HT 0.417000 1.00800 0 + 44981 TIP3 6905 TIP3 H2 HT 0.417000 1.00800 0 + 44982 TIP3 6906 TIP3 OH2 OT -0.834000 15.9994 0 + 44983 TIP3 6906 TIP3 H1 HT 0.417000 1.00800 0 + 44984 TIP3 6906 TIP3 H2 HT 0.417000 1.00800 0 + 44985 TIP3 6907 TIP3 OH2 OT -0.834000 15.9994 0 + 44986 TIP3 6907 TIP3 H1 HT 0.417000 1.00800 0 + 44987 TIP3 6907 TIP3 H2 HT 0.417000 1.00800 0 + 44988 TIP3 6908 TIP3 OH2 OT -0.834000 15.9994 0 + 44989 TIP3 6908 TIP3 H1 HT 0.417000 1.00800 0 + 44990 TIP3 6908 TIP3 H2 HT 0.417000 1.00800 0 + 44991 TIP3 6909 TIP3 OH2 OT -0.834000 15.9994 0 + 44992 TIP3 6909 TIP3 H1 HT 0.417000 1.00800 0 + 44993 TIP3 6909 TIP3 H2 HT 0.417000 1.00800 0 + 44994 TIP3 6910 TIP3 OH2 OT -0.834000 15.9994 0 + 44995 TIP3 6910 TIP3 H1 HT 0.417000 1.00800 0 + 44996 TIP3 6910 TIP3 H2 HT 0.417000 1.00800 0 + 44997 TIP3 6911 TIP3 OH2 OT -0.834000 15.9994 0 + 44998 TIP3 6911 TIP3 H1 HT 0.417000 1.00800 0 + 44999 TIP3 6911 TIP3 H2 HT 0.417000 1.00800 0 + 45000 TIP3 6912 TIP3 OH2 OT -0.834000 15.9994 0 + 45001 TIP3 6912 TIP3 H1 HT 0.417000 1.00800 0 + 45002 TIP3 6912 TIP3 H2 HT 0.417000 1.00800 0 + 45003 TIP3 6913 TIP3 OH2 OT -0.834000 15.9994 0 + 45004 TIP3 6913 TIP3 H1 HT 0.417000 1.00800 0 + 45005 TIP3 6913 TIP3 H2 HT 0.417000 1.00800 0 + 45006 TIP3 6914 TIP3 OH2 OT -0.834000 15.9994 0 + 45007 TIP3 6914 TIP3 H1 HT 0.417000 1.00800 0 + 45008 TIP3 6914 TIP3 H2 HT 0.417000 1.00800 0 + 45009 TIP3 6915 TIP3 OH2 OT -0.834000 15.9994 0 + 45010 TIP3 6915 TIP3 H1 HT 0.417000 1.00800 0 + 45011 TIP3 6915 TIP3 H2 HT 0.417000 1.00800 0 + 45012 TIP3 6916 TIP3 OH2 OT -0.834000 15.9994 0 + 45013 TIP3 6916 TIP3 H1 HT 0.417000 1.00800 0 + 45014 TIP3 6916 TIP3 H2 HT 0.417000 1.00800 0 + 45015 TIP3 6917 TIP3 OH2 OT -0.834000 15.9994 0 + 45016 TIP3 6917 TIP3 H1 HT 0.417000 1.00800 0 + 45017 TIP3 6917 TIP3 H2 HT 0.417000 1.00800 0 + 45018 TIP3 6918 TIP3 OH2 OT -0.834000 15.9994 0 + 45019 TIP3 6918 TIP3 H1 HT 0.417000 1.00800 0 + 45020 TIP3 6918 TIP3 H2 HT 0.417000 1.00800 0 + 45021 TIP3 6919 TIP3 OH2 OT -0.834000 15.9994 0 + 45022 TIP3 6919 TIP3 H1 HT 0.417000 1.00800 0 + 45023 TIP3 6919 TIP3 H2 HT 0.417000 1.00800 0 + 45024 TIP3 6920 TIP3 OH2 OT -0.834000 15.9994 0 + 45025 TIP3 6920 TIP3 H1 HT 0.417000 1.00800 0 + 45026 TIP3 6920 TIP3 H2 HT 0.417000 1.00800 0 + 45027 TIP3 6921 TIP3 OH2 OT -0.834000 15.9994 0 + 45028 TIP3 6921 TIP3 H1 HT 0.417000 1.00800 0 + 45029 TIP3 6921 TIP3 H2 HT 0.417000 1.00800 0 + 45030 TIP3 6922 TIP3 OH2 OT -0.834000 15.9994 0 + 45031 TIP3 6922 TIP3 H1 HT 0.417000 1.00800 0 + 45032 TIP3 6922 TIP3 H2 HT 0.417000 1.00800 0 + 45033 TIP3 6923 TIP3 OH2 OT -0.834000 15.9994 0 + 45034 TIP3 6923 TIP3 H1 HT 0.417000 1.00800 0 + 45035 TIP3 6923 TIP3 H2 HT 0.417000 1.00800 0 + 45036 TIP3 6924 TIP3 OH2 OT -0.834000 15.9994 0 + 45037 TIP3 6924 TIP3 H1 HT 0.417000 1.00800 0 + 45038 TIP3 6924 TIP3 H2 HT 0.417000 1.00800 0 + 45039 TIP3 6925 TIP3 OH2 OT -0.834000 15.9994 0 + 45040 TIP3 6925 TIP3 H1 HT 0.417000 1.00800 0 + 45041 TIP3 6925 TIP3 H2 HT 0.417000 1.00800 0 + 45042 TIP3 6926 TIP3 OH2 OT -0.834000 15.9994 0 + 45043 TIP3 6926 TIP3 H1 HT 0.417000 1.00800 0 + 45044 TIP3 6926 TIP3 H2 HT 0.417000 1.00800 0 + 45045 TIP3 6927 TIP3 OH2 OT -0.834000 15.9994 0 + 45046 TIP3 6927 TIP3 H1 HT 0.417000 1.00800 0 + 45047 TIP3 6927 TIP3 H2 HT 0.417000 1.00800 0 + 45048 TIP3 6928 TIP3 OH2 OT -0.834000 15.9994 0 + 45049 TIP3 6928 TIP3 H1 HT 0.417000 1.00800 0 + 45050 TIP3 6928 TIP3 H2 HT 0.417000 1.00800 0 + 45051 TIP3 6929 TIP3 OH2 OT -0.834000 15.9994 0 + 45052 TIP3 6929 TIP3 H1 HT 0.417000 1.00800 0 + 45053 TIP3 6929 TIP3 H2 HT 0.417000 1.00800 0 + 45054 TIP3 6930 TIP3 OH2 OT -0.834000 15.9994 0 + 45055 TIP3 6930 TIP3 H1 HT 0.417000 1.00800 0 + 45056 TIP3 6930 TIP3 H2 HT 0.417000 1.00800 0 + 45057 TIP3 6931 TIP3 OH2 OT -0.834000 15.9994 0 + 45058 TIP3 6931 TIP3 H1 HT 0.417000 1.00800 0 + 45059 TIP3 6931 TIP3 H2 HT 0.417000 1.00800 0 + 45060 TIP3 6932 TIP3 OH2 OT -0.834000 15.9994 0 + 45061 TIP3 6932 TIP3 H1 HT 0.417000 1.00800 0 + 45062 TIP3 6932 TIP3 H2 HT 0.417000 1.00800 0 + 45063 TIP3 6933 TIP3 OH2 OT -0.834000 15.9994 0 + 45064 TIP3 6933 TIP3 H1 HT 0.417000 1.00800 0 + 45065 TIP3 6933 TIP3 H2 HT 0.417000 1.00800 0 + 45066 TIP3 6934 TIP3 OH2 OT -0.834000 15.9994 0 + 45067 TIP3 6934 TIP3 H1 HT 0.417000 1.00800 0 + 45068 TIP3 6934 TIP3 H2 HT 0.417000 1.00800 0 + 45069 TIP3 6935 TIP3 OH2 OT -0.834000 15.9994 0 + 45070 TIP3 6935 TIP3 H1 HT 0.417000 1.00800 0 + 45071 TIP3 6935 TIP3 H2 HT 0.417000 1.00800 0 + 45072 TIP3 6936 TIP3 OH2 OT -0.834000 15.9994 0 + 45073 TIP3 6936 TIP3 H1 HT 0.417000 1.00800 0 + 45074 TIP3 6936 TIP3 H2 HT 0.417000 1.00800 0 + 45075 TIP3 6937 TIP3 OH2 OT -0.834000 15.9994 0 + 45076 TIP3 6937 TIP3 H1 HT 0.417000 1.00800 0 + 45077 TIP3 6937 TIP3 H2 HT 0.417000 1.00800 0 + 45078 TIP3 6938 TIP3 OH2 OT -0.834000 15.9994 0 + 45079 TIP3 6938 TIP3 H1 HT 0.417000 1.00800 0 + 45080 TIP3 6938 TIP3 H2 HT 0.417000 1.00800 0 + 45081 TIP3 6939 TIP3 OH2 OT -0.834000 15.9994 0 + 45082 TIP3 6939 TIP3 H1 HT 0.417000 1.00800 0 + 45083 TIP3 6939 TIP3 H2 HT 0.417000 1.00800 0 + 45084 TIP3 6940 TIP3 OH2 OT -0.834000 15.9994 0 + 45085 TIP3 6940 TIP3 H1 HT 0.417000 1.00800 0 + 45086 TIP3 6940 TIP3 H2 HT 0.417000 1.00800 0 + 45087 TIP3 6941 TIP3 OH2 OT -0.834000 15.9994 0 + 45088 TIP3 6941 TIP3 H1 HT 0.417000 1.00800 0 + 45089 TIP3 6941 TIP3 H2 HT 0.417000 1.00800 0 + 45090 TIP3 6942 TIP3 OH2 OT -0.834000 15.9994 0 + 45091 TIP3 6942 TIP3 H1 HT 0.417000 1.00800 0 + 45092 TIP3 6942 TIP3 H2 HT 0.417000 1.00800 0 + 45093 TIP3 6943 TIP3 OH2 OT -0.834000 15.9994 0 + 45094 TIP3 6943 TIP3 H1 HT 0.417000 1.00800 0 + 45095 TIP3 6943 TIP3 H2 HT 0.417000 1.00800 0 + 45096 TIP3 6944 TIP3 OH2 OT -0.834000 15.9994 0 + 45097 TIP3 6944 TIP3 H1 HT 0.417000 1.00800 0 + 45098 TIP3 6944 TIP3 H2 HT 0.417000 1.00800 0 + 45099 TIP3 6945 TIP3 OH2 OT -0.834000 15.9994 0 + 45100 TIP3 6945 TIP3 H1 HT 0.417000 1.00800 0 + 45101 TIP3 6945 TIP3 H2 HT 0.417000 1.00800 0 + 45102 TIP3 6946 TIP3 OH2 OT -0.834000 15.9994 0 + 45103 TIP3 6946 TIP3 H1 HT 0.417000 1.00800 0 + 45104 TIP3 6946 TIP3 H2 HT 0.417000 1.00800 0 + 45105 TIP3 6947 TIP3 OH2 OT -0.834000 15.9994 0 + 45106 TIP3 6947 TIP3 H1 HT 0.417000 1.00800 0 + 45107 TIP3 6947 TIP3 H2 HT 0.417000 1.00800 0 + 45108 TIP3 6948 TIP3 OH2 OT -0.834000 15.9994 0 + 45109 TIP3 6948 TIP3 H1 HT 0.417000 1.00800 0 + 45110 TIP3 6948 TIP3 H2 HT 0.417000 1.00800 0 + 45111 TIP3 6949 TIP3 OH2 OT -0.834000 15.9994 0 + 45112 TIP3 6949 TIP3 H1 HT 0.417000 1.00800 0 + 45113 TIP3 6949 TIP3 H2 HT 0.417000 1.00800 0 + 45114 TIP3 6950 TIP3 OH2 OT -0.834000 15.9994 0 + 45115 TIP3 6950 TIP3 H1 HT 0.417000 1.00800 0 + 45116 TIP3 6950 TIP3 H2 HT 0.417000 1.00800 0 + 45117 TIP3 6951 TIP3 OH2 OT -0.834000 15.9994 0 + 45118 TIP3 6951 TIP3 H1 HT 0.417000 1.00800 0 + 45119 TIP3 6951 TIP3 H2 HT 0.417000 1.00800 0 + 45120 TIP3 6952 TIP3 OH2 OT -0.834000 15.9994 0 + 45121 TIP3 6952 TIP3 H1 HT 0.417000 1.00800 0 + 45122 TIP3 6952 TIP3 H2 HT 0.417000 1.00800 0 + 45123 TIP3 6953 TIP3 OH2 OT -0.834000 15.9994 0 + 45124 TIP3 6953 TIP3 H1 HT 0.417000 1.00800 0 + 45125 TIP3 6953 TIP3 H2 HT 0.417000 1.00800 0 + 45126 TIP3 6954 TIP3 OH2 OT -0.834000 15.9994 0 + 45127 TIP3 6954 TIP3 H1 HT 0.417000 1.00800 0 + 45128 TIP3 6954 TIP3 H2 HT 0.417000 1.00800 0 + 45129 TIP3 6955 TIP3 OH2 OT -0.834000 15.9994 0 + 45130 TIP3 6955 TIP3 H1 HT 0.417000 1.00800 0 + 45131 TIP3 6955 TIP3 H2 HT 0.417000 1.00800 0 + 45132 TIP3 6956 TIP3 OH2 OT -0.834000 15.9994 0 + 45133 TIP3 6956 TIP3 H1 HT 0.417000 1.00800 0 + 45134 TIP3 6956 TIP3 H2 HT 0.417000 1.00800 0 + 45135 TIP3 6957 TIP3 OH2 OT -0.834000 15.9994 0 + 45136 TIP3 6957 TIP3 H1 HT 0.417000 1.00800 0 + 45137 TIP3 6957 TIP3 H2 HT 0.417000 1.00800 0 + 45138 TIP3 6958 TIP3 OH2 OT -0.834000 15.9994 0 + 45139 TIP3 6958 TIP3 H1 HT 0.417000 1.00800 0 + 45140 TIP3 6958 TIP3 H2 HT 0.417000 1.00800 0 + 45141 TIP3 6959 TIP3 OH2 OT -0.834000 15.9994 0 + 45142 TIP3 6959 TIP3 H1 HT 0.417000 1.00800 0 + 45143 TIP3 6959 TIP3 H2 HT 0.417000 1.00800 0 + 45144 TIP3 6960 TIP3 OH2 OT -0.834000 15.9994 0 + 45145 TIP3 6960 TIP3 H1 HT 0.417000 1.00800 0 + 45146 TIP3 6960 TIP3 H2 HT 0.417000 1.00800 0 + 45147 TIP3 6961 TIP3 OH2 OT -0.834000 15.9994 0 + 45148 TIP3 6961 TIP3 H1 HT 0.417000 1.00800 0 + 45149 TIP3 6961 TIP3 H2 HT 0.417000 1.00800 0 + 45150 TIP3 6962 TIP3 OH2 OT -0.834000 15.9994 0 + 45151 TIP3 6962 TIP3 H1 HT 0.417000 1.00800 0 + 45152 TIP3 6962 TIP3 H2 HT 0.417000 1.00800 0 + 45153 TIP3 6963 TIP3 OH2 OT -0.834000 15.9994 0 + 45154 TIP3 6963 TIP3 H1 HT 0.417000 1.00800 0 + 45155 TIP3 6963 TIP3 H2 HT 0.417000 1.00800 0 + 45156 TIP3 6964 TIP3 OH2 OT -0.834000 15.9994 0 + 45157 TIP3 6964 TIP3 H1 HT 0.417000 1.00800 0 + 45158 TIP3 6964 TIP3 H2 HT 0.417000 1.00800 0 + 45159 TIP3 6965 TIP3 OH2 OT -0.834000 15.9994 0 + 45160 TIP3 6965 TIP3 H1 HT 0.417000 1.00800 0 + 45161 TIP3 6965 TIP3 H2 HT 0.417000 1.00800 0 + 45162 TIP3 6966 TIP3 OH2 OT -0.834000 15.9994 0 + 45163 TIP3 6966 TIP3 H1 HT 0.417000 1.00800 0 + 45164 TIP3 6966 TIP3 H2 HT 0.417000 1.00800 0 + 45165 TIP3 6967 TIP3 OH2 OT -0.834000 15.9994 0 + 45166 TIP3 6967 TIP3 H1 HT 0.417000 1.00800 0 + 45167 TIP3 6967 TIP3 H2 HT 0.417000 1.00800 0 + 45168 TIP3 6968 TIP3 OH2 OT -0.834000 15.9994 0 + 45169 TIP3 6968 TIP3 H1 HT 0.417000 1.00800 0 + 45170 TIP3 6968 TIP3 H2 HT 0.417000 1.00800 0 + 45171 TIP3 6969 TIP3 OH2 OT -0.834000 15.9994 0 + 45172 TIP3 6969 TIP3 H1 HT 0.417000 1.00800 0 + 45173 TIP3 6969 TIP3 H2 HT 0.417000 1.00800 0 + 45174 TIP3 6970 TIP3 OH2 OT -0.834000 15.9994 0 + 45175 TIP3 6970 TIP3 H1 HT 0.417000 1.00800 0 + 45176 TIP3 6970 TIP3 H2 HT 0.417000 1.00800 0 + 45177 TIP3 6971 TIP3 OH2 OT -0.834000 15.9994 0 + 45178 TIP3 6971 TIP3 H1 HT 0.417000 1.00800 0 + 45179 TIP3 6971 TIP3 H2 HT 0.417000 1.00800 0 + 45180 TIP3 6972 TIP3 OH2 OT -0.834000 15.9994 0 + 45181 TIP3 6972 TIP3 H1 HT 0.417000 1.00800 0 + 45182 TIP3 6972 TIP3 H2 HT 0.417000 1.00800 0 + 45183 TIP3 6973 TIP3 OH2 OT -0.834000 15.9994 0 + 45184 TIP3 6973 TIP3 H1 HT 0.417000 1.00800 0 + 45185 TIP3 6973 TIP3 H2 HT 0.417000 1.00800 0 + 45186 TIP3 6974 TIP3 OH2 OT -0.834000 15.9994 0 + 45187 TIP3 6974 TIP3 H1 HT 0.417000 1.00800 0 + 45188 TIP3 6974 TIP3 H2 HT 0.417000 1.00800 0 + 45189 TIP3 6975 TIP3 OH2 OT -0.834000 15.9994 0 + 45190 TIP3 6975 TIP3 H1 HT 0.417000 1.00800 0 + 45191 TIP3 6975 TIP3 H2 HT 0.417000 1.00800 0 + 45192 TIP3 6976 TIP3 OH2 OT -0.834000 15.9994 0 + 45193 TIP3 6976 TIP3 H1 HT 0.417000 1.00800 0 + 45194 TIP3 6976 TIP3 H2 HT 0.417000 1.00800 0 + 45195 TIP3 6977 TIP3 OH2 OT -0.834000 15.9994 0 + 45196 TIP3 6977 TIP3 H1 HT 0.417000 1.00800 0 + 45197 TIP3 6977 TIP3 H2 HT 0.417000 1.00800 0 + 45198 TIP3 6978 TIP3 OH2 OT -0.834000 15.9994 0 + 45199 TIP3 6978 TIP3 H1 HT 0.417000 1.00800 0 + 45200 TIP3 6978 TIP3 H2 HT 0.417000 1.00800 0 + 45201 TIP3 6979 TIP3 OH2 OT -0.834000 15.9994 0 + 45202 TIP3 6979 TIP3 H1 HT 0.417000 1.00800 0 + 45203 TIP3 6979 TIP3 H2 HT 0.417000 1.00800 0 + 45204 TIP3 6980 TIP3 OH2 OT -0.834000 15.9994 0 + 45205 TIP3 6980 TIP3 H1 HT 0.417000 1.00800 0 + 45206 TIP3 6980 TIP3 H2 HT 0.417000 1.00800 0 + 45207 TIP3 6981 TIP3 OH2 OT -0.834000 15.9994 0 + 45208 TIP3 6981 TIP3 H1 HT 0.417000 1.00800 0 + 45209 TIP3 6981 TIP3 H2 HT 0.417000 1.00800 0 + 45210 TIP3 6982 TIP3 OH2 OT -0.834000 15.9994 0 + 45211 TIP3 6982 TIP3 H1 HT 0.417000 1.00800 0 + 45212 TIP3 6982 TIP3 H2 HT 0.417000 1.00800 0 + 45213 TIP3 6983 TIP3 OH2 OT -0.834000 15.9994 0 + 45214 TIP3 6983 TIP3 H1 HT 0.417000 1.00800 0 + 45215 TIP3 6983 TIP3 H2 HT 0.417000 1.00800 0 + 45216 TIP3 6984 TIP3 OH2 OT -0.834000 15.9994 0 + 45217 TIP3 6984 TIP3 H1 HT 0.417000 1.00800 0 + 45218 TIP3 6984 TIP3 H2 HT 0.417000 1.00800 0 + 45219 TIP3 6985 TIP3 OH2 OT -0.834000 15.9994 0 + 45220 TIP3 6985 TIP3 H1 HT 0.417000 1.00800 0 + 45221 TIP3 6985 TIP3 H2 HT 0.417000 1.00800 0 + 45222 TIP3 6986 TIP3 OH2 OT -0.834000 15.9994 0 + 45223 TIP3 6986 TIP3 H1 HT 0.417000 1.00800 0 + 45224 TIP3 6986 TIP3 H2 HT 0.417000 1.00800 0 + 45225 TIP3 6987 TIP3 OH2 OT -0.834000 15.9994 0 + 45226 TIP3 6987 TIP3 H1 HT 0.417000 1.00800 0 + 45227 TIP3 6987 TIP3 H2 HT 0.417000 1.00800 0 + 45228 TIP3 6988 TIP3 OH2 OT -0.834000 15.9994 0 + 45229 TIP3 6988 TIP3 H1 HT 0.417000 1.00800 0 + 45230 TIP3 6988 TIP3 H2 HT 0.417000 1.00800 0 + 45231 TIP3 6989 TIP3 OH2 OT -0.834000 15.9994 0 + 45232 TIP3 6989 TIP3 H1 HT 0.417000 1.00800 0 + 45233 TIP3 6989 TIP3 H2 HT 0.417000 1.00800 0 + 45234 TIP3 6990 TIP3 OH2 OT -0.834000 15.9994 0 + 45235 TIP3 6990 TIP3 H1 HT 0.417000 1.00800 0 + 45236 TIP3 6990 TIP3 H2 HT 0.417000 1.00800 0 + 45237 TIP3 6991 TIP3 OH2 OT -0.834000 15.9994 0 + 45238 TIP3 6991 TIP3 H1 HT 0.417000 1.00800 0 + 45239 TIP3 6991 TIP3 H2 HT 0.417000 1.00800 0 + 45240 TIP3 6992 TIP3 OH2 OT -0.834000 15.9994 0 + 45241 TIP3 6992 TIP3 H1 HT 0.417000 1.00800 0 + 45242 TIP3 6992 TIP3 H2 HT 0.417000 1.00800 0 + 45243 TIP3 6993 TIP3 OH2 OT -0.834000 15.9994 0 + 45244 TIP3 6993 TIP3 H1 HT 0.417000 1.00800 0 + 45245 TIP3 6993 TIP3 H2 HT 0.417000 1.00800 0 + 45246 TIP3 6994 TIP3 OH2 OT -0.834000 15.9994 0 + 45247 TIP3 6994 TIP3 H1 HT 0.417000 1.00800 0 + 45248 TIP3 6994 TIP3 H2 HT 0.417000 1.00800 0 + 45249 TIP3 6995 TIP3 OH2 OT -0.834000 15.9994 0 + 45250 TIP3 6995 TIP3 H1 HT 0.417000 1.00800 0 + 45251 TIP3 6995 TIP3 H2 HT 0.417000 1.00800 0 + 45252 TIP3 6996 TIP3 OH2 OT -0.834000 15.9994 0 + 45253 TIP3 6996 TIP3 H1 HT 0.417000 1.00800 0 + 45254 TIP3 6996 TIP3 H2 HT 0.417000 1.00800 0 + 45255 TIP3 6997 TIP3 OH2 OT -0.834000 15.9994 0 + 45256 TIP3 6997 TIP3 H1 HT 0.417000 1.00800 0 + 45257 TIP3 6997 TIP3 H2 HT 0.417000 1.00800 0 + 45258 TIP3 6998 TIP3 OH2 OT -0.834000 15.9994 0 + 45259 TIP3 6998 TIP3 H1 HT 0.417000 1.00800 0 + 45260 TIP3 6998 TIP3 H2 HT 0.417000 1.00800 0 + 45261 TIP3 6999 TIP3 OH2 OT -0.834000 15.9994 0 + 45262 TIP3 6999 TIP3 H1 HT 0.417000 1.00800 0 + 45263 TIP3 6999 TIP3 H2 HT 0.417000 1.00800 0 + 45264 TIP3 7000 TIP3 OH2 OT -0.834000 15.9994 0 + 45265 TIP3 7000 TIP3 H1 HT 0.417000 1.00800 0 + 45266 TIP3 7000 TIP3 H2 HT 0.417000 1.00800 0 + 45267 TIP3 7001 TIP3 OH2 OT -0.834000 15.9994 0 + 45268 TIP3 7001 TIP3 H1 HT 0.417000 1.00800 0 + 45269 TIP3 7001 TIP3 H2 HT 0.417000 1.00800 0 + 45270 TIP3 7002 TIP3 OH2 OT -0.834000 15.9994 0 + 45271 TIP3 7002 TIP3 H1 HT 0.417000 1.00800 0 + 45272 TIP3 7002 TIP3 H2 HT 0.417000 1.00800 0 + 45273 TIP3 7003 TIP3 OH2 OT -0.834000 15.9994 0 + 45274 TIP3 7003 TIP3 H1 HT 0.417000 1.00800 0 + 45275 TIP3 7003 TIP3 H2 HT 0.417000 1.00800 0 + 45276 TIP3 7004 TIP3 OH2 OT -0.834000 15.9994 0 + 45277 TIP3 7004 TIP3 H1 HT 0.417000 1.00800 0 + 45278 TIP3 7004 TIP3 H2 HT 0.417000 1.00800 0 + 45279 TIP3 7005 TIP3 OH2 OT -0.834000 15.9994 0 + 45280 TIP3 7005 TIP3 H1 HT 0.417000 1.00800 0 + 45281 TIP3 7005 TIP3 H2 HT 0.417000 1.00800 0 + 45282 TIP3 7006 TIP3 OH2 OT -0.834000 15.9994 0 + 45283 TIP3 7006 TIP3 H1 HT 0.417000 1.00800 0 + 45284 TIP3 7006 TIP3 H2 HT 0.417000 1.00800 0 + 45285 TIP3 7007 TIP3 OH2 OT -0.834000 15.9994 0 + 45286 TIP3 7007 TIP3 H1 HT 0.417000 1.00800 0 + 45287 TIP3 7007 TIP3 H2 HT 0.417000 1.00800 0 + 45288 TIP3 7008 TIP3 OH2 OT -0.834000 15.9994 0 + 45289 TIP3 7008 TIP3 H1 HT 0.417000 1.00800 0 + 45290 TIP3 7008 TIP3 H2 HT 0.417000 1.00800 0 + 45291 TIP3 7009 TIP3 OH2 OT -0.834000 15.9994 0 + 45292 TIP3 7009 TIP3 H1 HT 0.417000 1.00800 0 + 45293 TIP3 7009 TIP3 H2 HT 0.417000 1.00800 0 + 45294 TIP3 7010 TIP3 OH2 OT -0.834000 15.9994 0 + 45295 TIP3 7010 TIP3 H1 HT 0.417000 1.00800 0 + 45296 TIP3 7010 TIP3 H2 HT 0.417000 1.00800 0 + 45297 TIP3 7011 TIP3 OH2 OT -0.834000 15.9994 0 + 45298 TIP3 7011 TIP3 H1 HT 0.417000 1.00800 0 + 45299 TIP3 7011 TIP3 H2 HT 0.417000 1.00800 0 + 45300 TIP3 7012 TIP3 OH2 OT -0.834000 15.9994 0 + 45301 TIP3 7012 TIP3 H1 HT 0.417000 1.00800 0 + 45302 TIP3 7012 TIP3 H2 HT 0.417000 1.00800 0 + 45303 TIP3 7013 TIP3 OH2 OT -0.834000 15.9994 0 + 45304 TIP3 7013 TIP3 H1 HT 0.417000 1.00800 0 + 45305 TIP3 7013 TIP3 H2 HT 0.417000 1.00800 0 + 45306 TIP3 7014 TIP3 OH2 OT -0.834000 15.9994 0 + 45307 TIP3 7014 TIP3 H1 HT 0.417000 1.00800 0 + 45308 TIP3 7014 TIP3 H2 HT 0.417000 1.00800 0 + 45309 TIP3 7015 TIP3 OH2 OT -0.834000 15.9994 0 + 45310 TIP3 7015 TIP3 H1 HT 0.417000 1.00800 0 + 45311 TIP3 7015 TIP3 H2 HT 0.417000 1.00800 0 + 45312 TIP3 7016 TIP3 OH2 OT -0.834000 15.9994 0 + 45313 TIP3 7016 TIP3 H1 HT 0.417000 1.00800 0 + 45314 TIP3 7016 TIP3 H2 HT 0.417000 1.00800 0 + 45315 TIP3 7017 TIP3 OH2 OT -0.834000 15.9994 0 + 45316 TIP3 7017 TIP3 H1 HT 0.417000 1.00800 0 + 45317 TIP3 7017 TIP3 H2 HT 0.417000 1.00800 0 + 45318 TIP3 7018 TIP3 OH2 OT -0.834000 15.9994 0 + 45319 TIP3 7018 TIP3 H1 HT 0.417000 1.00800 0 + 45320 TIP3 7018 TIP3 H2 HT 0.417000 1.00800 0 + 45321 TIP3 7019 TIP3 OH2 OT -0.834000 15.9994 0 + 45322 TIP3 7019 TIP3 H1 HT 0.417000 1.00800 0 + 45323 TIP3 7019 TIP3 H2 HT 0.417000 1.00800 0 + 45324 TIP3 7020 TIP3 OH2 OT -0.834000 15.9994 0 + 45325 TIP3 7020 TIP3 H1 HT 0.417000 1.00800 0 + 45326 TIP3 7020 TIP3 H2 HT 0.417000 1.00800 0 + 45327 TIP3 7021 TIP3 OH2 OT -0.834000 15.9994 0 + 45328 TIP3 7021 TIP3 H1 HT 0.417000 1.00800 0 + 45329 TIP3 7021 TIP3 H2 HT 0.417000 1.00800 0 + 45330 TIP3 7022 TIP3 OH2 OT -0.834000 15.9994 0 + 45331 TIP3 7022 TIP3 H1 HT 0.417000 1.00800 0 + 45332 TIP3 7022 TIP3 H2 HT 0.417000 1.00800 0 + 45333 TIP3 7023 TIP3 OH2 OT -0.834000 15.9994 0 + 45334 TIP3 7023 TIP3 H1 HT 0.417000 1.00800 0 + 45335 TIP3 7023 TIP3 H2 HT 0.417000 1.00800 0 + 45336 TIP3 7024 TIP3 OH2 OT -0.834000 15.9994 0 + 45337 TIP3 7024 TIP3 H1 HT 0.417000 1.00800 0 + 45338 TIP3 7024 TIP3 H2 HT 0.417000 1.00800 0 + 45339 TIP3 7025 TIP3 OH2 OT -0.834000 15.9994 0 + 45340 TIP3 7025 TIP3 H1 HT 0.417000 1.00800 0 + 45341 TIP3 7025 TIP3 H2 HT 0.417000 1.00800 0 + 45342 TIP3 7026 TIP3 OH2 OT -0.834000 15.9994 0 + 45343 TIP3 7026 TIP3 H1 HT 0.417000 1.00800 0 + 45344 TIP3 7026 TIP3 H2 HT 0.417000 1.00800 0 + 45345 TIP3 7027 TIP3 OH2 OT -0.834000 15.9994 0 + 45346 TIP3 7027 TIP3 H1 HT 0.417000 1.00800 0 + 45347 TIP3 7027 TIP3 H2 HT 0.417000 1.00800 0 + 45348 TIP3 7028 TIP3 OH2 OT -0.834000 15.9994 0 + 45349 TIP3 7028 TIP3 H1 HT 0.417000 1.00800 0 + 45350 TIP3 7028 TIP3 H2 HT 0.417000 1.00800 0 + 45351 TIP3 7029 TIP3 OH2 OT -0.834000 15.9994 0 + 45352 TIP3 7029 TIP3 H1 HT 0.417000 1.00800 0 + 45353 TIP3 7029 TIP3 H2 HT 0.417000 1.00800 0 + 45354 TIP3 7030 TIP3 OH2 OT -0.834000 15.9994 0 + 45355 TIP3 7030 TIP3 H1 HT 0.417000 1.00800 0 + 45356 TIP3 7030 TIP3 H2 HT 0.417000 1.00800 0 + 45357 TIP3 7031 TIP3 OH2 OT -0.834000 15.9994 0 + 45358 TIP3 7031 TIP3 H1 HT 0.417000 1.00800 0 + 45359 TIP3 7031 TIP3 H2 HT 0.417000 1.00800 0 + 45360 TIP3 7032 TIP3 OH2 OT -0.834000 15.9994 0 + 45361 TIP3 7032 TIP3 H1 HT 0.417000 1.00800 0 + 45362 TIP3 7032 TIP3 H2 HT 0.417000 1.00800 0 + 45363 TIP3 7033 TIP3 OH2 OT -0.834000 15.9994 0 + 45364 TIP3 7033 TIP3 H1 HT 0.417000 1.00800 0 + 45365 TIP3 7033 TIP3 H2 HT 0.417000 1.00800 0 + 45366 TIP3 7034 TIP3 OH2 OT -0.834000 15.9994 0 + 45367 TIP3 7034 TIP3 H1 HT 0.417000 1.00800 0 + 45368 TIP3 7034 TIP3 H2 HT 0.417000 1.00800 0 + 45369 TIP3 7035 TIP3 OH2 OT -0.834000 15.9994 0 + 45370 TIP3 7035 TIP3 H1 HT 0.417000 1.00800 0 + 45371 TIP3 7035 TIP3 H2 HT 0.417000 1.00800 0 + 45372 TIP3 7036 TIP3 OH2 OT -0.834000 15.9994 0 + 45373 TIP3 7036 TIP3 H1 HT 0.417000 1.00800 0 + 45374 TIP3 7036 TIP3 H2 HT 0.417000 1.00800 0 + 45375 TIP3 7037 TIP3 OH2 OT -0.834000 15.9994 0 + 45376 TIP3 7037 TIP3 H1 HT 0.417000 1.00800 0 + 45377 TIP3 7037 TIP3 H2 HT 0.417000 1.00800 0 + 45378 TIP3 7038 TIP3 OH2 OT -0.834000 15.9994 0 + 45379 TIP3 7038 TIP3 H1 HT 0.417000 1.00800 0 + 45380 TIP3 7038 TIP3 H2 HT 0.417000 1.00800 0 + 45381 TIP3 7039 TIP3 OH2 OT -0.834000 15.9994 0 + 45382 TIP3 7039 TIP3 H1 HT 0.417000 1.00800 0 + 45383 TIP3 7039 TIP3 H2 HT 0.417000 1.00800 0 + 45384 TIP3 7040 TIP3 OH2 OT -0.834000 15.9994 0 + 45385 TIP3 7040 TIP3 H1 HT 0.417000 1.00800 0 + 45386 TIP3 7040 TIP3 H2 HT 0.417000 1.00800 0 + 45387 TIP3 7041 TIP3 OH2 OT -0.834000 15.9994 0 + 45388 TIP3 7041 TIP3 H1 HT 0.417000 1.00800 0 + 45389 TIP3 7041 TIP3 H2 HT 0.417000 1.00800 0 + 45390 TIP3 7042 TIP3 OH2 OT -0.834000 15.9994 0 + 45391 TIP3 7042 TIP3 H1 HT 0.417000 1.00800 0 + 45392 TIP3 7042 TIP3 H2 HT 0.417000 1.00800 0 + 45393 TIP3 7043 TIP3 OH2 OT -0.834000 15.9994 0 + 45394 TIP3 7043 TIP3 H1 HT 0.417000 1.00800 0 + 45395 TIP3 7043 TIP3 H2 HT 0.417000 1.00800 0 + 45396 TIP3 7044 TIP3 OH2 OT -0.834000 15.9994 0 + 45397 TIP3 7044 TIP3 H1 HT 0.417000 1.00800 0 + 45398 TIP3 7044 TIP3 H2 HT 0.417000 1.00800 0 + 45399 TIP3 7045 TIP3 OH2 OT -0.834000 15.9994 0 + 45400 TIP3 7045 TIP3 H1 HT 0.417000 1.00800 0 + 45401 TIP3 7045 TIP3 H2 HT 0.417000 1.00800 0 + 45402 TIP3 7046 TIP3 OH2 OT -0.834000 15.9994 0 + 45403 TIP3 7046 TIP3 H1 HT 0.417000 1.00800 0 + 45404 TIP3 7046 TIP3 H2 HT 0.417000 1.00800 0 + 45405 TIP3 7047 TIP3 OH2 OT -0.834000 15.9994 0 + 45406 TIP3 7047 TIP3 H1 HT 0.417000 1.00800 0 + 45407 TIP3 7047 TIP3 H2 HT 0.417000 1.00800 0 + 45408 TIP3 7048 TIP3 OH2 OT -0.834000 15.9994 0 + 45409 TIP3 7048 TIP3 H1 HT 0.417000 1.00800 0 + 45410 TIP3 7048 TIP3 H2 HT 0.417000 1.00800 0 + 45411 TIP3 7049 TIP3 OH2 OT -0.834000 15.9994 0 + 45412 TIP3 7049 TIP3 H1 HT 0.417000 1.00800 0 + 45413 TIP3 7049 TIP3 H2 HT 0.417000 1.00800 0 + 45414 TIP3 7050 TIP3 OH2 OT -0.834000 15.9994 0 + 45415 TIP3 7050 TIP3 H1 HT 0.417000 1.00800 0 + 45416 TIP3 7050 TIP3 H2 HT 0.417000 1.00800 0 + 45417 TIP3 7051 TIP3 OH2 OT -0.834000 15.9994 0 + 45418 TIP3 7051 TIP3 H1 HT 0.417000 1.00800 0 + 45419 TIP3 7051 TIP3 H2 HT 0.417000 1.00800 0 + 45420 TIP3 7052 TIP3 OH2 OT -0.834000 15.9994 0 + 45421 TIP3 7052 TIP3 H1 HT 0.417000 1.00800 0 + 45422 TIP3 7052 TIP3 H2 HT 0.417000 1.00800 0 + 45423 TIP3 7053 TIP3 OH2 OT -0.834000 15.9994 0 + 45424 TIP3 7053 TIP3 H1 HT 0.417000 1.00800 0 + 45425 TIP3 7053 TIP3 H2 HT 0.417000 1.00800 0 + 45426 TIP3 7054 TIP3 OH2 OT -0.834000 15.9994 0 + 45427 TIP3 7054 TIP3 H1 HT 0.417000 1.00800 0 + 45428 TIP3 7054 TIP3 H2 HT 0.417000 1.00800 0 + 45429 TIP3 7055 TIP3 OH2 OT -0.834000 15.9994 0 + 45430 TIP3 7055 TIP3 H1 HT 0.417000 1.00800 0 + 45431 TIP3 7055 TIP3 H2 HT 0.417000 1.00800 0 + 45432 TIP3 7056 TIP3 OH2 OT -0.834000 15.9994 0 + 45433 TIP3 7056 TIP3 H1 HT 0.417000 1.00800 0 + 45434 TIP3 7056 TIP3 H2 HT 0.417000 1.00800 0 + 45435 TIP3 7057 TIP3 OH2 OT -0.834000 15.9994 0 + 45436 TIP3 7057 TIP3 H1 HT 0.417000 1.00800 0 + 45437 TIP3 7057 TIP3 H2 HT 0.417000 1.00800 0 + 45438 TIP3 7058 TIP3 OH2 OT -0.834000 15.9994 0 + 45439 TIP3 7058 TIP3 H1 HT 0.417000 1.00800 0 + 45440 TIP3 7058 TIP3 H2 HT 0.417000 1.00800 0 + 45441 TIP3 7059 TIP3 OH2 OT -0.834000 15.9994 0 + 45442 TIP3 7059 TIP3 H1 HT 0.417000 1.00800 0 + 45443 TIP3 7059 TIP3 H2 HT 0.417000 1.00800 0 + 45444 TIP3 7060 TIP3 OH2 OT -0.834000 15.9994 0 + 45445 TIP3 7060 TIP3 H1 HT 0.417000 1.00800 0 + 45446 TIP3 7060 TIP3 H2 HT 0.417000 1.00800 0 + 45447 TIP3 7061 TIP3 OH2 OT -0.834000 15.9994 0 + 45448 TIP3 7061 TIP3 H1 HT 0.417000 1.00800 0 + 45449 TIP3 7061 TIP3 H2 HT 0.417000 1.00800 0 + 45450 TIP3 7062 TIP3 OH2 OT -0.834000 15.9994 0 + 45451 TIP3 7062 TIP3 H1 HT 0.417000 1.00800 0 + 45452 TIP3 7062 TIP3 H2 HT 0.417000 1.00800 0 + 45453 TIP3 7063 TIP3 OH2 OT -0.834000 15.9994 0 + 45454 TIP3 7063 TIP3 H1 HT 0.417000 1.00800 0 + 45455 TIP3 7063 TIP3 H2 HT 0.417000 1.00800 0 + 45456 TIP3 7064 TIP3 OH2 OT -0.834000 15.9994 0 + 45457 TIP3 7064 TIP3 H1 HT 0.417000 1.00800 0 + 45458 TIP3 7064 TIP3 H2 HT 0.417000 1.00800 0 + 45459 TIP3 7065 TIP3 OH2 OT -0.834000 15.9994 0 + 45460 TIP3 7065 TIP3 H1 HT 0.417000 1.00800 0 + 45461 TIP3 7065 TIP3 H2 HT 0.417000 1.00800 0 + 45462 TIP3 7066 TIP3 OH2 OT -0.834000 15.9994 0 + 45463 TIP3 7066 TIP3 H1 HT 0.417000 1.00800 0 + 45464 TIP3 7066 TIP3 H2 HT 0.417000 1.00800 0 + 45465 TIP3 7067 TIP3 OH2 OT -0.834000 15.9994 0 + 45466 TIP3 7067 TIP3 H1 HT 0.417000 1.00800 0 + 45467 TIP3 7067 TIP3 H2 HT 0.417000 1.00800 0 + 45468 TIP3 7068 TIP3 OH2 OT -0.834000 15.9994 0 + 45469 TIP3 7068 TIP3 H1 HT 0.417000 1.00800 0 + 45470 TIP3 7068 TIP3 H2 HT 0.417000 1.00800 0 + 45471 TIP3 7069 TIP3 OH2 OT -0.834000 15.9994 0 + 45472 TIP3 7069 TIP3 H1 HT 0.417000 1.00800 0 + 45473 TIP3 7069 TIP3 H2 HT 0.417000 1.00800 0 + 45474 TIP3 7070 TIP3 OH2 OT -0.834000 15.9994 0 + 45475 TIP3 7070 TIP3 H1 HT 0.417000 1.00800 0 + 45476 TIP3 7070 TIP3 H2 HT 0.417000 1.00800 0 + 45477 TIP3 7071 TIP3 OH2 OT -0.834000 15.9994 0 + 45478 TIP3 7071 TIP3 H1 HT 0.417000 1.00800 0 + 45479 TIP3 7071 TIP3 H2 HT 0.417000 1.00800 0 + 45480 TIP3 7072 TIP3 OH2 OT -0.834000 15.9994 0 + 45481 TIP3 7072 TIP3 H1 HT 0.417000 1.00800 0 + 45482 TIP3 7072 TIP3 H2 HT 0.417000 1.00800 0 + 45483 TIP3 7073 TIP3 OH2 OT -0.834000 15.9994 0 + 45484 TIP3 7073 TIP3 H1 HT 0.417000 1.00800 0 + 45485 TIP3 7073 TIP3 H2 HT 0.417000 1.00800 0 + 45486 TIP3 7074 TIP3 OH2 OT -0.834000 15.9994 0 + 45487 TIP3 7074 TIP3 H1 HT 0.417000 1.00800 0 + 45488 TIP3 7074 TIP3 H2 HT 0.417000 1.00800 0 + 45489 TIP3 7075 TIP3 OH2 OT -0.834000 15.9994 0 + 45490 TIP3 7075 TIP3 H1 HT 0.417000 1.00800 0 + 45491 TIP3 7075 TIP3 H2 HT 0.417000 1.00800 0 + 45492 TIP3 7076 TIP3 OH2 OT -0.834000 15.9994 0 + 45493 TIP3 7076 TIP3 H1 HT 0.417000 1.00800 0 + 45494 TIP3 7076 TIP3 H2 HT 0.417000 1.00800 0 + 45495 TIP3 7077 TIP3 OH2 OT -0.834000 15.9994 0 + 45496 TIP3 7077 TIP3 H1 HT 0.417000 1.00800 0 + 45497 TIP3 7077 TIP3 H2 HT 0.417000 1.00800 0 + 45498 TIP3 7078 TIP3 OH2 OT -0.834000 15.9994 0 + 45499 TIP3 7078 TIP3 H1 HT 0.417000 1.00800 0 + 45500 TIP3 7078 TIP3 H2 HT 0.417000 1.00800 0 + 45501 TIP3 7079 TIP3 OH2 OT -0.834000 15.9994 0 + 45502 TIP3 7079 TIP3 H1 HT 0.417000 1.00800 0 + 45503 TIP3 7079 TIP3 H2 HT 0.417000 1.00800 0 + 45504 TIP3 7080 TIP3 OH2 OT -0.834000 15.9994 0 + 45505 TIP3 7080 TIP3 H1 HT 0.417000 1.00800 0 + 45506 TIP3 7080 TIP3 H2 HT 0.417000 1.00800 0 + 45507 TIP3 7081 TIP3 OH2 OT -0.834000 15.9994 0 + 45508 TIP3 7081 TIP3 H1 HT 0.417000 1.00800 0 + 45509 TIP3 7081 TIP3 H2 HT 0.417000 1.00800 0 + 45510 TIP3 7082 TIP3 OH2 OT -0.834000 15.9994 0 + 45511 TIP3 7082 TIP3 H1 HT 0.417000 1.00800 0 + 45512 TIP3 7082 TIP3 H2 HT 0.417000 1.00800 0 + 45513 TIP3 7083 TIP3 OH2 OT -0.834000 15.9994 0 + 45514 TIP3 7083 TIP3 H1 HT 0.417000 1.00800 0 + 45515 TIP3 7083 TIP3 H2 HT 0.417000 1.00800 0 + 45516 TIP3 7084 TIP3 OH2 OT -0.834000 15.9994 0 + 45517 TIP3 7084 TIP3 H1 HT 0.417000 1.00800 0 + 45518 TIP3 7084 TIP3 H2 HT 0.417000 1.00800 0 + 45519 TIP3 7085 TIP3 OH2 OT -0.834000 15.9994 0 + 45520 TIP3 7085 TIP3 H1 HT 0.417000 1.00800 0 + 45521 TIP3 7085 TIP3 H2 HT 0.417000 1.00800 0 + 45522 TIP3 7086 TIP3 OH2 OT -0.834000 15.9994 0 + 45523 TIP3 7086 TIP3 H1 HT 0.417000 1.00800 0 + 45524 TIP3 7086 TIP3 H2 HT 0.417000 1.00800 0 + 45525 TIP3 7087 TIP3 OH2 OT -0.834000 15.9994 0 + 45526 TIP3 7087 TIP3 H1 HT 0.417000 1.00800 0 + 45527 TIP3 7087 TIP3 H2 HT 0.417000 1.00800 0 + 45528 TIP3 7088 TIP3 OH2 OT -0.834000 15.9994 0 + 45529 TIP3 7088 TIP3 H1 HT 0.417000 1.00800 0 + 45530 TIP3 7088 TIP3 H2 HT 0.417000 1.00800 0 + 45531 TIP3 7089 TIP3 OH2 OT -0.834000 15.9994 0 + 45532 TIP3 7089 TIP3 H1 HT 0.417000 1.00800 0 + 45533 TIP3 7089 TIP3 H2 HT 0.417000 1.00800 0 + 45534 TIP3 7090 TIP3 OH2 OT -0.834000 15.9994 0 + 45535 TIP3 7090 TIP3 H1 HT 0.417000 1.00800 0 + 45536 TIP3 7090 TIP3 H2 HT 0.417000 1.00800 0 + 45537 TIP3 7091 TIP3 OH2 OT -0.834000 15.9994 0 + 45538 TIP3 7091 TIP3 H1 HT 0.417000 1.00800 0 + 45539 TIP3 7091 TIP3 H2 HT 0.417000 1.00800 0 + 45540 TIP3 7092 TIP3 OH2 OT -0.834000 15.9994 0 + 45541 TIP3 7092 TIP3 H1 HT 0.417000 1.00800 0 + 45542 TIP3 7092 TIP3 H2 HT 0.417000 1.00800 0 + 45543 TIP3 7093 TIP3 OH2 OT -0.834000 15.9994 0 + 45544 TIP3 7093 TIP3 H1 HT 0.417000 1.00800 0 + 45545 TIP3 7093 TIP3 H2 HT 0.417000 1.00800 0 + 45546 TIP3 7094 TIP3 OH2 OT -0.834000 15.9994 0 + 45547 TIP3 7094 TIP3 H1 HT 0.417000 1.00800 0 + 45548 TIP3 7094 TIP3 H2 HT 0.417000 1.00800 0 + 45549 TIP3 7095 TIP3 OH2 OT -0.834000 15.9994 0 + 45550 TIP3 7095 TIP3 H1 HT 0.417000 1.00800 0 + 45551 TIP3 7095 TIP3 H2 HT 0.417000 1.00800 0 + 45552 TIP3 7096 TIP3 OH2 OT -0.834000 15.9994 0 + 45553 TIP3 7096 TIP3 H1 HT 0.417000 1.00800 0 + 45554 TIP3 7096 TIP3 H2 HT 0.417000 1.00800 0 + 45555 TIP3 7097 TIP3 OH2 OT -0.834000 15.9994 0 + 45556 TIP3 7097 TIP3 H1 HT 0.417000 1.00800 0 + 45557 TIP3 7097 TIP3 H2 HT 0.417000 1.00800 0 + 45558 TIP3 7098 TIP3 OH2 OT -0.834000 15.9994 0 + 45559 TIP3 7098 TIP3 H1 HT 0.417000 1.00800 0 + 45560 TIP3 7098 TIP3 H2 HT 0.417000 1.00800 0 + 45561 TIP3 7099 TIP3 OH2 OT -0.834000 15.9994 0 + 45562 TIP3 7099 TIP3 H1 HT 0.417000 1.00800 0 + 45563 TIP3 7099 TIP3 H2 HT 0.417000 1.00800 0 + 45564 TIP3 7100 TIP3 OH2 OT -0.834000 15.9994 0 + 45565 TIP3 7100 TIP3 H1 HT 0.417000 1.00800 0 + 45566 TIP3 7100 TIP3 H2 HT 0.417000 1.00800 0 + 45567 TIP3 7101 TIP3 OH2 OT -0.834000 15.9994 0 + 45568 TIP3 7101 TIP3 H1 HT 0.417000 1.00800 0 + 45569 TIP3 7101 TIP3 H2 HT 0.417000 1.00800 0 + 45570 TIP3 7102 TIP3 OH2 OT -0.834000 15.9994 0 + 45571 TIP3 7102 TIP3 H1 HT 0.417000 1.00800 0 + 45572 TIP3 7102 TIP3 H2 HT 0.417000 1.00800 0 + 45573 TIP3 7103 TIP3 OH2 OT -0.834000 15.9994 0 + 45574 TIP3 7103 TIP3 H1 HT 0.417000 1.00800 0 + 45575 TIP3 7103 TIP3 H2 HT 0.417000 1.00800 0 + 45576 TIP3 7104 TIP3 OH2 OT -0.834000 15.9994 0 + 45577 TIP3 7104 TIP3 H1 HT 0.417000 1.00800 0 + 45578 TIP3 7104 TIP3 H2 HT 0.417000 1.00800 0 + 45579 TIP3 7105 TIP3 OH2 OT -0.834000 15.9994 0 + 45580 TIP3 7105 TIP3 H1 HT 0.417000 1.00800 0 + 45581 TIP3 7105 TIP3 H2 HT 0.417000 1.00800 0 + 45582 TIP3 7106 TIP3 OH2 OT -0.834000 15.9994 0 + 45583 TIP3 7106 TIP3 H1 HT 0.417000 1.00800 0 + 45584 TIP3 7106 TIP3 H2 HT 0.417000 1.00800 0 + 45585 TIP3 7107 TIP3 OH2 OT -0.834000 15.9994 0 + 45586 TIP3 7107 TIP3 H1 HT 0.417000 1.00800 0 + 45587 TIP3 7107 TIP3 H2 HT 0.417000 1.00800 0 + 45588 TIP3 7108 TIP3 OH2 OT -0.834000 15.9994 0 + 45589 TIP3 7108 TIP3 H1 HT 0.417000 1.00800 0 + 45590 TIP3 7108 TIP3 H2 HT 0.417000 1.00800 0 + 45591 TIP3 7109 TIP3 OH2 OT -0.834000 15.9994 0 + 45592 TIP3 7109 TIP3 H1 HT 0.417000 1.00800 0 + 45593 TIP3 7109 TIP3 H2 HT 0.417000 1.00800 0 + 45594 TIP3 7110 TIP3 OH2 OT -0.834000 15.9994 0 + 45595 TIP3 7110 TIP3 H1 HT 0.417000 1.00800 0 + 45596 TIP3 7110 TIP3 H2 HT 0.417000 1.00800 0 + 45597 TIP3 7111 TIP3 OH2 OT -0.834000 15.9994 0 + 45598 TIP3 7111 TIP3 H1 HT 0.417000 1.00800 0 + 45599 TIP3 7111 TIP3 H2 HT 0.417000 1.00800 0 + 45600 TIP3 7112 TIP3 OH2 OT -0.834000 15.9994 0 + 45601 TIP3 7112 TIP3 H1 HT 0.417000 1.00800 0 + 45602 TIP3 7112 TIP3 H2 HT 0.417000 1.00800 0 + 45603 TIP3 7113 TIP3 OH2 OT -0.834000 15.9994 0 + 45604 TIP3 7113 TIP3 H1 HT 0.417000 1.00800 0 + 45605 TIP3 7113 TIP3 H2 HT 0.417000 1.00800 0 + 45606 TIP3 7114 TIP3 OH2 OT -0.834000 15.9994 0 + 45607 TIP3 7114 TIP3 H1 HT 0.417000 1.00800 0 + 45608 TIP3 7114 TIP3 H2 HT 0.417000 1.00800 0 + 45609 TIP3 7115 TIP3 OH2 OT -0.834000 15.9994 0 + 45610 TIP3 7115 TIP3 H1 HT 0.417000 1.00800 0 + 45611 TIP3 7115 TIP3 H2 HT 0.417000 1.00800 0 + 45612 TIP3 7116 TIP3 OH2 OT -0.834000 15.9994 0 + 45613 TIP3 7116 TIP3 H1 HT 0.417000 1.00800 0 + 45614 TIP3 7116 TIP3 H2 HT 0.417000 1.00800 0 + 45615 TIP3 7117 TIP3 OH2 OT -0.834000 15.9994 0 + 45616 TIP3 7117 TIP3 H1 HT 0.417000 1.00800 0 + 45617 TIP3 7117 TIP3 H2 HT 0.417000 1.00800 0 + 45618 TIP3 7118 TIP3 OH2 OT -0.834000 15.9994 0 + 45619 TIP3 7118 TIP3 H1 HT 0.417000 1.00800 0 + 45620 TIP3 7118 TIP3 H2 HT 0.417000 1.00800 0 + 45621 TIP3 7119 TIP3 OH2 OT -0.834000 15.9994 0 + 45622 TIP3 7119 TIP3 H1 HT 0.417000 1.00800 0 + 45623 TIP3 7119 TIP3 H2 HT 0.417000 1.00800 0 + 45624 TIP3 7120 TIP3 OH2 OT -0.834000 15.9994 0 + 45625 TIP3 7120 TIP3 H1 HT 0.417000 1.00800 0 + 45626 TIP3 7120 TIP3 H2 HT 0.417000 1.00800 0 + 45627 TIP3 7121 TIP3 OH2 OT -0.834000 15.9994 0 + 45628 TIP3 7121 TIP3 H1 HT 0.417000 1.00800 0 + 45629 TIP3 7121 TIP3 H2 HT 0.417000 1.00800 0 + 45630 TIP3 7122 TIP3 OH2 OT -0.834000 15.9994 0 + 45631 TIP3 7122 TIP3 H1 HT 0.417000 1.00800 0 + 45632 TIP3 7122 TIP3 H2 HT 0.417000 1.00800 0 + 45633 TIP3 7123 TIP3 OH2 OT -0.834000 15.9994 0 + 45634 TIP3 7123 TIP3 H1 HT 0.417000 1.00800 0 + 45635 TIP3 7123 TIP3 H2 HT 0.417000 1.00800 0 + 45636 TIP3 7124 TIP3 OH2 OT -0.834000 15.9994 0 + 45637 TIP3 7124 TIP3 H1 HT 0.417000 1.00800 0 + 45638 TIP3 7124 TIP3 H2 HT 0.417000 1.00800 0 + 45639 TIP3 7125 TIP3 OH2 OT -0.834000 15.9994 0 + 45640 TIP3 7125 TIP3 H1 HT 0.417000 1.00800 0 + 45641 TIP3 7125 TIP3 H2 HT 0.417000 1.00800 0 + 45642 TIP3 7126 TIP3 OH2 OT -0.834000 15.9994 0 + 45643 TIP3 7126 TIP3 H1 HT 0.417000 1.00800 0 + 45644 TIP3 7126 TIP3 H2 HT 0.417000 1.00800 0 + 45645 TIP3 7127 TIP3 OH2 OT -0.834000 15.9994 0 + 45646 TIP3 7127 TIP3 H1 HT 0.417000 1.00800 0 + 45647 TIP3 7127 TIP3 H2 HT 0.417000 1.00800 0 + 45648 TIP3 7128 TIP3 OH2 OT -0.834000 15.9994 0 + 45649 TIP3 7128 TIP3 H1 HT 0.417000 1.00800 0 + 45650 TIP3 7128 TIP3 H2 HT 0.417000 1.00800 0 + 45651 TIP3 7129 TIP3 OH2 OT -0.834000 15.9994 0 + 45652 TIP3 7129 TIP3 H1 HT 0.417000 1.00800 0 + 45653 TIP3 7129 TIP3 H2 HT 0.417000 1.00800 0 + 45654 TIP3 7130 TIP3 OH2 OT -0.834000 15.9994 0 + 45655 TIP3 7130 TIP3 H1 HT 0.417000 1.00800 0 + 45656 TIP3 7130 TIP3 H2 HT 0.417000 1.00800 0 + 45657 TIP3 7131 TIP3 OH2 OT -0.834000 15.9994 0 + 45658 TIP3 7131 TIP3 H1 HT 0.417000 1.00800 0 + 45659 TIP3 7131 TIP3 H2 HT 0.417000 1.00800 0 + 45660 TIP3 7132 TIP3 OH2 OT -0.834000 15.9994 0 + 45661 TIP3 7132 TIP3 H1 HT 0.417000 1.00800 0 + 45662 TIP3 7132 TIP3 H2 HT 0.417000 1.00800 0 + 45663 TIP3 7133 TIP3 OH2 OT -0.834000 15.9994 0 + 45664 TIP3 7133 TIP3 H1 HT 0.417000 1.00800 0 + 45665 TIP3 7133 TIP3 H2 HT 0.417000 1.00800 0 + 45666 TIP3 7134 TIP3 OH2 OT -0.834000 15.9994 0 + 45667 TIP3 7134 TIP3 H1 HT 0.417000 1.00800 0 + 45668 TIP3 7134 TIP3 H2 HT 0.417000 1.00800 0 + 45669 TIP3 7135 TIP3 OH2 OT -0.834000 15.9994 0 + 45670 TIP3 7135 TIP3 H1 HT 0.417000 1.00800 0 + 45671 TIP3 7135 TIP3 H2 HT 0.417000 1.00800 0 + 45672 TIP3 7136 TIP3 OH2 OT -0.834000 15.9994 0 + 45673 TIP3 7136 TIP3 H1 HT 0.417000 1.00800 0 + 45674 TIP3 7136 TIP3 H2 HT 0.417000 1.00800 0 + 45675 TIP3 7137 TIP3 OH2 OT -0.834000 15.9994 0 + 45676 TIP3 7137 TIP3 H1 HT 0.417000 1.00800 0 + 45677 TIP3 7137 TIP3 H2 HT 0.417000 1.00800 0 + 45678 TIP3 7138 TIP3 OH2 OT -0.834000 15.9994 0 + 45679 TIP3 7138 TIP3 H1 HT 0.417000 1.00800 0 + 45680 TIP3 7138 TIP3 H2 HT 0.417000 1.00800 0 + 45681 TIP3 7139 TIP3 OH2 OT -0.834000 15.9994 0 + 45682 TIP3 7139 TIP3 H1 HT 0.417000 1.00800 0 + 45683 TIP3 7139 TIP3 H2 HT 0.417000 1.00800 0 + 45684 TIP3 7140 TIP3 OH2 OT -0.834000 15.9994 0 + 45685 TIP3 7140 TIP3 H1 HT 0.417000 1.00800 0 + 45686 TIP3 7140 TIP3 H2 HT 0.417000 1.00800 0 + 45687 TIP3 7141 TIP3 OH2 OT -0.834000 15.9994 0 + 45688 TIP3 7141 TIP3 H1 HT 0.417000 1.00800 0 + 45689 TIP3 7141 TIP3 H2 HT 0.417000 1.00800 0 + 45690 TIP3 7142 TIP3 OH2 OT -0.834000 15.9994 0 + 45691 TIP3 7142 TIP3 H1 HT 0.417000 1.00800 0 + 45692 TIP3 7142 TIP3 H2 HT 0.417000 1.00800 0 + 45693 TIP3 7143 TIP3 OH2 OT -0.834000 15.9994 0 + 45694 TIP3 7143 TIP3 H1 HT 0.417000 1.00800 0 + 45695 TIP3 7143 TIP3 H2 HT 0.417000 1.00800 0 + 45696 TIP3 7144 TIP3 OH2 OT -0.834000 15.9994 0 + 45697 TIP3 7144 TIP3 H1 HT 0.417000 1.00800 0 + 45698 TIP3 7144 TIP3 H2 HT 0.417000 1.00800 0 + 45699 TIP3 7145 TIP3 OH2 OT -0.834000 15.9994 0 + 45700 TIP3 7145 TIP3 H1 HT 0.417000 1.00800 0 + 45701 TIP3 7145 TIP3 H2 HT 0.417000 1.00800 0 + 45702 TIP3 7146 TIP3 OH2 OT -0.834000 15.9994 0 + 45703 TIP3 7146 TIP3 H1 HT 0.417000 1.00800 0 + 45704 TIP3 7146 TIP3 H2 HT 0.417000 1.00800 0 + 45705 TIP3 7147 TIP3 OH2 OT -0.834000 15.9994 0 + 45706 TIP3 7147 TIP3 H1 HT 0.417000 1.00800 0 + 45707 TIP3 7147 TIP3 H2 HT 0.417000 1.00800 0 + 45708 TIP3 7148 TIP3 OH2 OT -0.834000 15.9994 0 + 45709 TIP3 7148 TIP3 H1 HT 0.417000 1.00800 0 + 45710 TIP3 7148 TIP3 H2 HT 0.417000 1.00800 0 + 45711 TIP3 7149 TIP3 OH2 OT -0.834000 15.9994 0 + 45712 TIP3 7149 TIP3 H1 HT 0.417000 1.00800 0 + 45713 TIP3 7149 TIP3 H2 HT 0.417000 1.00800 0 + 45714 TIP3 7150 TIP3 OH2 OT -0.834000 15.9994 0 + 45715 TIP3 7150 TIP3 H1 HT 0.417000 1.00800 0 + 45716 TIP3 7150 TIP3 H2 HT 0.417000 1.00800 0 + 45717 TIP3 7151 TIP3 OH2 OT -0.834000 15.9994 0 + 45718 TIP3 7151 TIP3 H1 HT 0.417000 1.00800 0 + 45719 TIP3 7151 TIP3 H2 HT 0.417000 1.00800 0 + 45720 TIP3 7152 TIP3 OH2 OT -0.834000 15.9994 0 + 45721 TIP3 7152 TIP3 H1 HT 0.417000 1.00800 0 + 45722 TIP3 7152 TIP3 H2 HT 0.417000 1.00800 0 + 45723 TIP3 7153 TIP3 OH2 OT -0.834000 15.9994 0 + 45724 TIP3 7153 TIP3 H1 HT 0.417000 1.00800 0 + 45725 TIP3 7153 TIP3 H2 HT 0.417000 1.00800 0 + 45726 TIP3 7154 TIP3 OH2 OT -0.834000 15.9994 0 + 45727 TIP3 7154 TIP3 H1 HT 0.417000 1.00800 0 + 45728 TIP3 7154 TIP3 H2 HT 0.417000 1.00800 0 + 45729 TIP3 7155 TIP3 OH2 OT -0.834000 15.9994 0 + 45730 TIP3 7155 TIP3 H1 HT 0.417000 1.00800 0 + 45731 TIP3 7155 TIP3 H2 HT 0.417000 1.00800 0 + 45732 TIP3 7156 TIP3 OH2 OT -0.834000 15.9994 0 + 45733 TIP3 7156 TIP3 H1 HT 0.417000 1.00800 0 + 45734 TIP3 7156 TIP3 H2 HT 0.417000 1.00800 0 + 45735 TIP3 7157 TIP3 OH2 OT -0.834000 15.9994 0 + 45736 TIP3 7157 TIP3 H1 HT 0.417000 1.00800 0 + 45737 TIP3 7157 TIP3 H2 HT 0.417000 1.00800 0 + 45738 TIP3 7158 TIP3 OH2 OT -0.834000 15.9994 0 + 45739 TIP3 7158 TIP3 H1 HT 0.417000 1.00800 0 + 45740 TIP3 7158 TIP3 H2 HT 0.417000 1.00800 0 + 45741 TIP3 7159 TIP3 OH2 OT -0.834000 15.9994 0 + 45742 TIP3 7159 TIP3 H1 HT 0.417000 1.00800 0 + 45743 TIP3 7159 TIP3 H2 HT 0.417000 1.00800 0 + 45744 TIP3 7160 TIP3 OH2 OT -0.834000 15.9994 0 + 45745 TIP3 7160 TIP3 H1 HT 0.417000 1.00800 0 + 45746 TIP3 7160 TIP3 H2 HT 0.417000 1.00800 0 + 45747 TIP3 7161 TIP3 OH2 OT -0.834000 15.9994 0 + 45748 TIP3 7161 TIP3 H1 HT 0.417000 1.00800 0 + 45749 TIP3 7161 TIP3 H2 HT 0.417000 1.00800 0 + 45750 TIP3 7162 TIP3 OH2 OT -0.834000 15.9994 0 + 45751 TIP3 7162 TIP3 H1 HT 0.417000 1.00800 0 + 45752 TIP3 7162 TIP3 H2 HT 0.417000 1.00800 0 + 45753 TIP3 7163 TIP3 OH2 OT -0.834000 15.9994 0 + 45754 TIP3 7163 TIP3 H1 HT 0.417000 1.00800 0 + 45755 TIP3 7163 TIP3 H2 HT 0.417000 1.00800 0 + 45756 TIP3 7164 TIP3 OH2 OT -0.834000 15.9994 0 + 45757 TIP3 7164 TIP3 H1 HT 0.417000 1.00800 0 + 45758 TIP3 7164 TIP3 H2 HT 0.417000 1.00800 0 + 45759 TIP3 7165 TIP3 OH2 OT -0.834000 15.9994 0 + 45760 TIP3 7165 TIP3 H1 HT 0.417000 1.00800 0 + 45761 TIP3 7165 TIP3 H2 HT 0.417000 1.00800 0 + 45762 TIP3 7166 TIP3 OH2 OT -0.834000 15.9994 0 + 45763 TIP3 7166 TIP3 H1 HT 0.417000 1.00800 0 + 45764 TIP3 7166 TIP3 H2 HT 0.417000 1.00800 0 + 45765 TIP3 7167 TIP3 OH2 OT -0.834000 15.9994 0 + 45766 TIP3 7167 TIP3 H1 HT 0.417000 1.00800 0 + 45767 TIP3 7167 TIP3 H2 HT 0.417000 1.00800 0 + 45768 TIP3 7168 TIP3 OH2 OT -0.834000 15.9994 0 + 45769 TIP3 7168 TIP3 H1 HT 0.417000 1.00800 0 + 45770 TIP3 7168 TIP3 H2 HT 0.417000 1.00800 0 + 45771 TIP3 7169 TIP3 OH2 OT -0.834000 15.9994 0 + 45772 TIP3 7169 TIP3 H1 HT 0.417000 1.00800 0 + 45773 TIP3 7169 TIP3 H2 HT 0.417000 1.00800 0 + 45774 TIP3 7170 TIP3 OH2 OT -0.834000 15.9994 0 + 45775 TIP3 7170 TIP3 H1 HT 0.417000 1.00800 0 + 45776 TIP3 7170 TIP3 H2 HT 0.417000 1.00800 0 + 45777 TIP3 7171 TIP3 OH2 OT -0.834000 15.9994 0 + 45778 TIP3 7171 TIP3 H1 HT 0.417000 1.00800 0 + 45779 TIP3 7171 TIP3 H2 HT 0.417000 1.00800 0 + 45780 TIP3 7172 TIP3 OH2 OT -0.834000 15.9994 0 + 45781 TIP3 7172 TIP3 H1 HT 0.417000 1.00800 0 + 45782 TIP3 7172 TIP3 H2 HT 0.417000 1.00800 0 + 45783 TIP3 7173 TIP3 OH2 OT -0.834000 15.9994 0 + 45784 TIP3 7173 TIP3 H1 HT 0.417000 1.00800 0 + 45785 TIP3 7173 TIP3 H2 HT 0.417000 1.00800 0 + 45786 TIP3 7174 TIP3 OH2 OT -0.834000 15.9994 0 + 45787 TIP3 7174 TIP3 H1 HT 0.417000 1.00800 0 + 45788 TIP3 7174 TIP3 H2 HT 0.417000 1.00800 0 + 45789 TIP3 7175 TIP3 OH2 OT -0.834000 15.9994 0 + 45790 TIP3 7175 TIP3 H1 HT 0.417000 1.00800 0 + 45791 TIP3 7175 TIP3 H2 HT 0.417000 1.00800 0 + 45792 TIP3 7176 TIP3 OH2 OT -0.834000 15.9994 0 + 45793 TIP3 7176 TIP3 H1 HT 0.417000 1.00800 0 + 45794 TIP3 7176 TIP3 H2 HT 0.417000 1.00800 0 + 45795 TIP3 7177 TIP3 OH2 OT -0.834000 15.9994 0 + 45796 TIP3 7177 TIP3 H1 HT 0.417000 1.00800 0 + 45797 TIP3 7177 TIP3 H2 HT 0.417000 1.00800 0 + 45798 TIP3 7178 TIP3 OH2 OT -0.834000 15.9994 0 + 45799 TIP3 7178 TIP3 H1 HT 0.417000 1.00800 0 + 45800 TIP3 7178 TIP3 H2 HT 0.417000 1.00800 0 + 45801 TIP3 7179 TIP3 OH2 OT -0.834000 15.9994 0 + 45802 TIP3 7179 TIP3 H1 HT 0.417000 1.00800 0 + 45803 TIP3 7179 TIP3 H2 HT 0.417000 1.00800 0 + 45804 TIP3 7180 TIP3 OH2 OT -0.834000 15.9994 0 + 45805 TIP3 7180 TIP3 H1 HT 0.417000 1.00800 0 + 45806 TIP3 7180 TIP3 H2 HT 0.417000 1.00800 0 + 45807 TIP3 7181 TIP3 OH2 OT -0.834000 15.9994 0 + 45808 TIP3 7181 TIP3 H1 HT 0.417000 1.00800 0 + 45809 TIP3 7181 TIP3 H2 HT 0.417000 1.00800 0 + 45810 TIP3 7182 TIP3 OH2 OT -0.834000 15.9994 0 + 45811 TIP3 7182 TIP3 H1 HT 0.417000 1.00800 0 + 45812 TIP3 7182 TIP3 H2 HT 0.417000 1.00800 0 + 45813 TIP3 7183 TIP3 OH2 OT -0.834000 15.9994 0 + 45814 TIP3 7183 TIP3 H1 HT 0.417000 1.00800 0 + 45815 TIP3 7183 TIP3 H2 HT 0.417000 1.00800 0 + 45816 TIP3 7184 TIP3 OH2 OT -0.834000 15.9994 0 + 45817 TIP3 7184 TIP3 H1 HT 0.417000 1.00800 0 + 45818 TIP3 7184 TIP3 H2 HT 0.417000 1.00800 0 + 45819 TIP3 7185 TIP3 OH2 OT -0.834000 15.9994 0 + 45820 TIP3 7185 TIP3 H1 HT 0.417000 1.00800 0 + 45821 TIP3 7185 TIP3 H2 HT 0.417000 1.00800 0 + 45822 TIP3 7186 TIP3 OH2 OT -0.834000 15.9994 0 + 45823 TIP3 7186 TIP3 H1 HT 0.417000 1.00800 0 + 45824 TIP3 7186 TIP3 H2 HT 0.417000 1.00800 0 + 45825 TIP3 7187 TIP3 OH2 OT -0.834000 15.9994 0 + 45826 TIP3 7187 TIP3 H1 HT 0.417000 1.00800 0 + 45827 TIP3 7187 TIP3 H2 HT 0.417000 1.00800 0 + 45828 TIP3 7188 TIP3 OH2 OT -0.834000 15.9994 0 + 45829 TIP3 7188 TIP3 H1 HT 0.417000 1.00800 0 + 45830 TIP3 7188 TIP3 H2 HT 0.417000 1.00800 0 + 45831 TIP3 7189 TIP3 OH2 OT -0.834000 15.9994 0 + 45832 TIP3 7189 TIP3 H1 HT 0.417000 1.00800 0 + 45833 TIP3 7189 TIP3 H2 HT 0.417000 1.00800 0 + 45834 TIP3 7190 TIP3 OH2 OT -0.834000 15.9994 0 + 45835 TIP3 7190 TIP3 H1 HT 0.417000 1.00800 0 + 45836 TIP3 7190 TIP3 H2 HT 0.417000 1.00800 0 + 45837 TIP3 7191 TIP3 OH2 OT -0.834000 15.9994 0 + 45838 TIP3 7191 TIP3 H1 HT 0.417000 1.00800 0 + 45839 TIP3 7191 TIP3 H2 HT 0.417000 1.00800 0 + 45840 TIP3 7192 TIP3 OH2 OT -0.834000 15.9994 0 + 45841 TIP3 7192 TIP3 H1 HT 0.417000 1.00800 0 + 45842 TIP3 7192 TIP3 H2 HT 0.417000 1.00800 0 + 45843 TIP3 7193 TIP3 OH2 OT -0.834000 15.9994 0 + 45844 TIP3 7193 TIP3 H1 HT 0.417000 1.00800 0 + 45845 TIP3 7193 TIP3 H2 HT 0.417000 1.00800 0 + 45846 TIP3 7194 TIP3 OH2 OT -0.834000 15.9994 0 + 45847 TIP3 7194 TIP3 H1 HT 0.417000 1.00800 0 + 45848 TIP3 7194 TIP3 H2 HT 0.417000 1.00800 0 + 45849 TIP3 7195 TIP3 OH2 OT -0.834000 15.9994 0 + 45850 TIP3 7195 TIP3 H1 HT 0.417000 1.00800 0 + 45851 TIP3 7195 TIP3 H2 HT 0.417000 1.00800 0 + 45852 TIP3 7196 TIP3 OH2 OT -0.834000 15.9994 0 + 45853 TIP3 7196 TIP3 H1 HT 0.417000 1.00800 0 + 45854 TIP3 7196 TIP3 H2 HT 0.417000 1.00800 0 + 45855 TIP3 7197 TIP3 OH2 OT -0.834000 15.9994 0 + 45856 TIP3 7197 TIP3 H1 HT 0.417000 1.00800 0 + 45857 TIP3 7197 TIP3 H2 HT 0.417000 1.00800 0 + 45858 TIP3 7198 TIP3 OH2 OT -0.834000 15.9994 0 + 45859 TIP3 7198 TIP3 H1 HT 0.417000 1.00800 0 + 45860 TIP3 7198 TIP3 H2 HT 0.417000 1.00800 0 + 45861 TIP3 7199 TIP3 OH2 OT -0.834000 15.9994 0 + 45862 TIP3 7199 TIP3 H1 HT 0.417000 1.00800 0 + 45863 TIP3 7199 TIP3 H2 HT 0.417000 1.00800 0 + 45864 TIP3 7200 TIP3 OH2 OT -0.834000 15.9994 0 + 45865 TIP3 7200 TIP3 H1 HT 0.417000 1.00800 0 + 45866 TIP3 7200 TIP3 H2 HT 0.417000 1.00800 0 + 45867 TIP3 7201 TIP3 OH2 OT -0.834000 15.9994 0 + 45868 TIP3 7201 TIP3 H1 HT 0.417000 1.00800 0 + 45869 TIP3 7201 TIP3 H2 HT 0.417000 1.00800 0 + 45870 TIP3 7202 TIP3 OH2 OT -0.834000 15.9994 0 + 45871 TIP3 7202 TIP3 H1 HT 0.417000 1.00800 0 + 45872 TIP3 7202 TIP3 H2 HT 0.417000 1.00800 0 + 45873 TIP3 7203 TIP3 OH2 OT -0.834000 15.9994 0 + 45874 TIP3 7203 TIP3 H1 HT 0.417000 1.00800 0 + 45875 TIP3 7203 TIP3 H2 HT 0.417000 1.00800 0 + 45876 TIP3 7204 TIP3 OH2 OT -0.834000 15.9994 0 + 45877 TIP3 7204 TIP3 H1 HT 0.417000 1.00800 0 + 45878 TIP3 7204 TIP3 H2 HT 0.417000 1.00800 0 + 45879 TIP3 7205 TIP3 OH2 OT -0.834000 15.9994 0 + 45880 TIP3 7205 TIP3 H1 HT 0.417000 1.00800 0 + 45881 TIP3 7205 TIP3 H2 HT 0.417000 1.00800 0 + 45882 TIP3 7206 TIP3 OH2 OT -0.834000 15.9994 0 + 45883 TIP3 7206 TIP3 H1 HT 0.417000 1.00800 0 + 45884 TIP3 7206 TIP3 H2 HT 0.417000 1.00800 0 + 45885 TIP3 7207 TIP3 OH2 OT -0.834000 15.9994 0 + 45886 TIP3 7207 TIP3 H1 HT 0.417000 1.00800 0 + 45887 TIP3 7207 TIP3 H2 HT 0.417000 1.00800 0 + 45888 TIP3 7208 TIP3 OH2 OT -0.834000 15.9994 0 + 45889 TIP3 7208 TIP3 H1 HT 0.417000 1.00800 0 + 45890 TIP3 7208 TIP3 H2 HT 0.417000 1.00800 0 + 45891 TIP3 7209 TIP3 OH2 OT -0.834000 15.9994 0 + 45892 TIP3 7209 TIP3 H1 HT 0.417000 1.00800 0 + 45893 TIP3 7209 TIP3 H2 HT 0.417000 1.00800 0 + 45894 TIP3 7210 TIP3 OH2 OT -0.834000 15.9994 0 + 45895 TIP3 7210 TIP3 H1 HT 0.417000 1.00800 0 + 45896 TIP3 7210 TIP3 H2 HT 0.417000 1.00800 0 + 45897 TIP3 7211 TIP3 OH2 OT -0.834000 15.9994 0 + 45898 TIP3 7211 TIP3 H1 HT 0.417000 1.00800 0 + 45899 TIP3 7211 TIP3 H2 HT 0.417000 1.00800 0 + 45900 TIP3 7212 TIP3 OH2 OT -0.834000 15.9994 0 + 45901 TIP3 7212 TIP3 H1 HT 0.417000 1.00800 0 + 45902 TIP3 7212 TIP3 H2 HT 0.417000 1.00800 0 + 45903 TIP3 7213 TIP3 OH2 OT -0.834000 15.9994 0 + 45904 TIP3 7213 TIP3 H1 HT 0.417000 1.00800 0 + 45905 TIP3 7213 TIP3 H2 HT 0.417000 1.00800 0 + 45906 TIP3 7214 TIP3 OH2 OT -0.834000 15.9994 0 + 45907 TIP3 7214 TIP3 H1 HT 0.417000 1.00800 0 + 45908 TIP3 7214 TIP3 H2 HT 0.417000 1.00800 0 + 45909 TIP3 7215 TIP3 OH2 OT -0.834000 15.9994 0 + 45910 TIP3 7215 TIP3 H1 HT 0.417000 1.00800 0 + 45911 TIP3 7215 TIP3 H2 HT 0.417000 1.00800 0 + 45912 TIP3 7216 TIP3 OH2 OT -0.834000 15.9994 0 + 45913 TIP3 7216 TIP3 H1 HT 0.417000 1.00800 0 + 45914 TIP3 7216 TIP3 H2 HT 0.417000 1.00800 0 + 45915 TIP3 7217 TIP3 OH2 OT -0.834000 15.9994 0 + 45916 TIP3 7217 TIP3 H1 HT 0.417000 1.00800 0 + 45917 TIP3 7217 TIP3 H2 HT 0.417000 1.00800 0 + 45918 TIP3 7218 TIP3 OH2 OT -0.834000 15.9994 0 + 45919 TIP3 7218 TIP3 H1 HT 0.417000 1.00800 0 + 45920 TIP3 7218 TIP3 H2 HT 0.417000 1.00800 0 + 45921 TIP3 7219 TIP3 OH2 OT -0.834000 15.9994 0 + 45922 TIP3 7219 TIP3 H1 HT 0.417000 1.00800 0 + 45923 TIP3 7219 TIP3 H2 HT 0.417000 1.00800 0 + 45924 TIP3 7220 TIP3 OH2 OT -0.834000 15.9994 0 + 45925 TIP3 7220 TIP3 H1 HT 0.417000 1.00800 0 + 45926 TIP3 7220 TIP3 H2 HT 0.417000 1.00800 0 + 45927 TIP3 7221 TIP3 OH2 OT -0.834000 15.9994 0 + 45928 TIP3 7221 TIP3 H1 HT 0.417000 1.00800 0 + 45929 TIP3 7221 TIP3 H2 HT 0.417000 1.00800 0 + 45930 TIP3 7222 TIP3 OH2 OT -0.834000 15.9994 0 + 45931 TIP3 7222 TIP3 H1 HT 0.417000 1.00800 0 + 45932 TIP3 7222 TIP3 H2 HT 0.417000 1.00800 0 + 45933 TIP3 7223 TIP3 OH2 OT -0.834000 15.9994 0 + 45934 TIP3 7223 TIP3 H1 HT 0.417000 1.00800 0 + 45935 TIP3 7223 TIP3 H2 HT 0.417000 1.00800 0 + 45936 TIP3 7224 TIP3 OH2 OT -0.834000 15.9994 0 + 45937 TIP3 7224 TIP3 H1 HT 0.417000 1.00800 0 + 45938 TIP3 7224 TIP3 H2 HT 0.417000 1.00800 0 + 45939 TIP3 7225 TIP3 OH2 OT -0.834000 15.9994 0 + 45940 TIP3 7225 TIP3 H1 HT 0.417000 1.00800 0 + 45941 TIP3 7225 TIP3 H2 HT 0.417000 1.00800 0 + 45942 TIP3 7226 TIP3 OH2 OT -0.834000 15.9994 0 + 45943 TIP3 7226 TIP3 H1 HT 0.417000 1.00800 0 + 45944 TIP3 7226 TIP3 H2 HT 0.417000 1.00800 0 + 45945 TIP3 7227 TIP3 OH2 OT -0.834000 15.9994 0 + 45946 TIP3 7227 TIP3 H1 HT 0.417000 1.00800 0 + 45947 TIP3 7227 TIP3 H2 HT 0.417000 1.00800 0 + 45948 TIP3 7228 TIP3 OH2 OT -0.834000 15.9994 0 + 45949 TIP3 7228 TIP3 H1 HT 0.417000 1.00800 0 + 45950 TIP3 7228 TIP3 H2 HT 0.417000 1.00800 0 + 45951 TIP3 7229 TIP3 OH2 OT -0.834000 15.9994 0 + 45952 TIP3 7229 TIP3 H1 HT 0.417000 1.00800 0 + 45953 TIP3 7229 TIP3 H2 HT 0.417000 1.00800 0 + 45954 TIP3 7230 TIP3 OH2 OT -0.834000 15.9994 0 + 45955 TIP3 7230 TIP3 H1 HT 0.417000 1.00800 0 + 45956 TIP3 7230 TIP3 H2 HT 0.417000 1.00800 0 + 45957 TIP3 7231 TIP3 OH2 OT -0.834000 15.9994 0 + 45958 TIP3 7231 TIP3 H1 HT 0.417000 1.00800 0 + 45959 TIP3 7231 TIP3 H2 HT 0.417000 1.00800 0 + 45960 TIP3 7232 TIP3 OH2 OT -0.834000 15.9994 0 + 45961 TIP3 7232 TIP3 H1 HT 0.417000 1.00800 0 + 45962 TIP3 7232 TIP3 H2 HT 0.417000 1.00800 0 + 45963 TIP3 7233 TIP3 OH2 OT -0.834000 15.9994 0 + 45964 TIP3 7233 TIP3 H1 HT 0.417000 1.00800 0 + 45965 TIP3 7233 TIP3 H2 HT 0.417000 1.00800 0 + 45966 TIP3 7234 TIP3 OH2 OT -0.834000 15.9994 0 + 45967 TIP3 7234 TIP3 H1 HT 0.417000 1.00800 0 + 45968 TIP3 7234 TIP3 H2 HT 0.417000 1.00800 0 + 45969 TIP3 7235 TIP3 OH2 OT -0.834000 15.9994 0 + 45970 TIP3 7235 TIP3 H1 HT 0.417000 1.00800 0 + 45971 TIP3 7235 TIP3 H2 HT 0.417000 1.00800 0 + 45972 TIP3 7236 TIP3 OH2 OT -0.834000 15.9994 0 + 45973 TIP3 7236 TIP3 H1 HT 0.417000 1.00800 0 + 45974 TIP3 7236 TIP3 H2 HT 0.417000 1.00800 0 + 45975 TIP3 7237 TIP3 OH2 OT -0.834000 15.9994 0 + 45976 TIP3 7237 TIP3 H1 HT 0.417000 1.00800 0 + 45977 TIP3 7237 TIP3 H2 HT 0.417000 1.00800 0 + 45978 TIP3 7238 TIP3 OH2 OT -0.834000 15.9994 0 + 45979 TIP3 7238 TIP3 H1 HT 0.417000 1.00800 0 + 45980 TIP3 7238 TIP3 H2 HT 0.417000 1.00800 0 + 45981 TIP3 7239 TIP3 OH2 OT -0.834000 15.9994 0 + 45982 TIP3 7239 TIP3 H1 HT 0.417000 1.00800 0 + 45983 TIP3 7239 TIP3 H2 HT 0.417000 1.00800 0 + 45984 TIP3 7240 TIP3 OH2 OT -0.834000 15.9994 0 + 45985 TIP3 7240 TIP3 H1 HT 0.417000 1.00800 0 + 45986 TIP3 7240 TIP3 H2 HT 0.417000 1.00800 0 + 45987 TIP3 7241 TIP3 OH2 OT -0.834000 15.9994 0 + 45988 TIP3 7241 TIP3 H1 HT 0.417000 1.00800 0 + 45989 TIP3 7241 TIP3 H2 HT 0.417000 1.00800 0 + 45990 TIP3 7242 TIP3 OH2 OT -0.834000 15.9994 0 + 45991 TIP3 7242 TIP3 H1 HT 0.417000 1.00800 0 + 45992 TIP3 7242 TIP3 H2 HT 0.417000 1.00800 0 + 45993 TIP3 7243 TIP3 OH2 OT -0.834000 15.9994 0 + 45994 TIP3 7243 TIP3 H1 HT 0.417000 1.00800 0 + 45995 TIP3 7243 TIP3 H2 HT 0.417000 1.00800 0 + 45996 TIP3 7244 TIP3 OH2 OT -0.834000 15.9994 0 + 45997 TIP3 7244 TIP3 H1 HT 0.417000 1.00800 0 + 45998 TIP3 7244 TIP3 H2 HT 0.417000 1.00800 0 + 45999 TIP3 7245 TIP3 OH2 OT -0.834000 15.9994 0 + 46000 TIP3 7245 TIP3 H1 HT 0.417000 1.00800 0 + 46001 TIP3 7245 TIP3 H2 HT 0.417000 1.00800 0 + 46002 TIP3 7246 TIP3 OH2 OT -0.834000 15.9994 0 + 46003 TIP3 7246 TIP3 H1 HT 0.417000 1.00800 0 + 46004 TIP3 7246 TIP3 H2 HT 0.417000 1.00800 0 + 46005 TIP3 7247 TIP3 OH2 OT -0.834000 15.9994 0 + 46006 TIP3 7247 TIP3 H1 HT 0.417000 1.00800 0 + 46007 TIP3 7247 TIP3 H2 HT 0.417000 1.00800 0 + 46008 TIP3 7248 TIP3 OH2 OT -0.834000 15.9994 0 + 46009 TIP3 7248 TIP3 H1 HT 0.417000 1.00800 0 + 46010 TIP3 7248 TIP3 H2 HT 0.417000 1.00800 0 + 46011 TIP3 7249 TIP3 OH2 OT -0.834000 15.9994 0 + 46012 TIP3 7249 TIP3 H1 HT 0.417000 1.00800 0 + 46013 TIP3 7249 TIP3 H2 HT 0.417000 1.00800 0 + 46014 TIP3 7250 TIP3 OH2 OT -0.834000 15.9994 0 + 46015 TIP3 7250 TIP3 H1 HT 0.417000 1.00800 0 + 46016 TIP3 7250 TIP3 H2 HT 0.417000 1.00800 0 + 46017 TIP3 7251 TIP3 OH2 OT -0.834000 15.9994 0 + 46018 TIP3 7251 TIP3 H1 HT 0.417000 1.00800 0 + 46019 TIP3 7251 TIP3 H2 HT 0.417000 1.00800 0 + 46020 TIP3 7252 TIP3 OH2 OT -0.834000 15.9994 0 + 46021 TIP3 7252 TIP3 H1 HT 0.417000 1.00800 0 + 46022 TIP3 7252 TIP3 H2 HT 0.417000 1.00800 0 + 46023 TIP3 7253 TIP3 OH2 OT -0.834000 15.9994 0 + 46024 TIP3 7253 TIP3 H1 HT 0.417000 1.00800 0 + 46025 TIP3 7253 TIP3 H2 HT 0.417000 1.00800 0 + 46026 TIP3 7254 TIP3 OH2 OT -0.834000 15.9994 0 + 46027 TIP3 7254 TIP3 H1 HT 0.417000 1.00800 0 + 46028 TIP3 7254 TIP3 H2 HT 0.417000 1.00800 0 + 46029 TIP3 7255 TIP3 OH2 OT -0.834000 15.9994 0 + 46030 TIP3 7255 TIP3 H1 HT 0.417000 1.00800 0 + 46031 TIP3 7255 TIP3 H2 HT 0.417000 1.00800 0 + 46032 TIP3 7256 TIP3 OH2 OT -0.834000 15.9994 0 + 46033 TIP3 7256 TIP3 H1 HT 0.417000 1.00800 0 + 46034 TIP3 7256 TIP3 H2 HT 0.417000 1.00800 0 + 46035 TIP3 7257 TIP3 OH2 OT -0.834000 15.9994 0 + 46036 TIP3 7257 TIP3 H1 HT 0.417000 1.00800 0 + 46037 TIP3 7257 TIP3 H2 HT 0.417000 1.00800 0 + 46038 TIP3 7258 TIP3 OH2 OT -0.834000 15.9994 0 + 46039 TIP3 7258 TIP3 H1 HT 0.417000 1.00800 0 + 46040 TIP3 7258 TIP3 H2 HT 0.417000 1.00800 0 + 46041 TIP3 7259 TIP3 OH2 OT -0.834000 15.9994 0 + 46042 TIP3 7259 TIP3 H1 HT 0.417000 1.00800 0 + 46043 TIP3 7259 TIP3 H2 HT 0.417000 1.00800 0 + 46044 TIP3 7260 TIP3 OH2 OT -0.834000 15.9994 0 + 46045 TIP3 7260 TIP3 H1 HT 0.417000 1.00800 0 + 46046 TIP3 7260 TIP3 H2 HT 0.417000 1.00800 0 + 46047 TIP3 7261 TIP3 OH2 OT -0.834000 15.9994 0 + 46048 TIP3 7261 TIP3 H1 HT 0.417000 1.00800 0 + 46049 TIP3 7261 TIP3 H2 HT 0.417000 1.00800 0 + 46050 TIP3 7262 TIP3 OH2 OT -0.834000 15.9994 0 + 46051 TIP3 7262 TIP3 H1 HT 0.417000 1.00800 0 + 46052 TIP3 7262 TIP3 H2 HT 0.417000 1.00800 0 + 46053 TIP3 7263 TIP3 OH2 OT -0.834000 15.9994 0 + 46054 TIP3 7263 TIP3 H1 HT 0.417000 1.00800 0 + 46055 TIP3 7263 TIP3 H2 HT 0.417000 1.00800 0 + 46056 TIP3 7264 TIP3 OH2 OT -0.834000 15.9994 0 + 46057 TIP3 7264 TIP3 H1 HT 0.417000 1.00800 0 + 46058 TIP3 7264 TIP3 H2 HT 0.417000 1.00800 0 + 46059 TIP3 7265 TIP3 OH2 OT -0.834000 15.9994 0 + 46060 TIP3 7265 TIP3 H1 HT 0.417000 1.00800 0 + 46061 TIP3 7265 TIP3 H2 HT 0.417000 1.00800 0 + 46062 TIP3 7266 TIP3 OH2 OT -0.834000 15.9994 0 + 46063 TIP3 7266 TIP3 H1 HT 0.417000 1.00800 0 + 46064 TIP3 7266 TIP3 H2 HT 0.417000 1.00800 0 + 46065 TIP3 7267 TIP3 OH2 OT -0.834000 15.9994 0 + 46066 TIP3 7267 TIP3 H1 HT 0.417000 1.00800 0 + 46067 TIP3 7267 TIP3 H2 HT 0.417000 1.00800 0 + 46068 TIP3 7268 TIP3 OH2 OT -0.834000 15.9994 0 + 46069 TIP3 7268 TIP3 H1 HT 0.417000 1.00800 0 + 46070 TIP3 7268 TIP3 H2 HT 0.417000 1.00800 0 + 46071 TIP3 7269 TIP3 OH2 OT -0.834000 15.9994 0 + 46072 TIP3 7269 TIP3 H1 HT 0.417000 1.00800 0 + 46073 TIP3 7269 TIP3 H2 HT 0.417000 1.00800 0 + 46074 TIP3 7270 TIP3 OH2 OT -0.834000 15.9994 0 + 46075 TIP3 7270 TIP3 H1 HT 0.417000 1.00800 0 + 46076 TIP3 7270 TIP3 H2 HT 0.417000 1.00800 0 + 46077 TIP3 7271 TIP3 OH2 OT -0.834000 15.9994 0 + 46078 TIP3 7271 TIP3 H1 HT 0.417000 1.00800 0 + 46079 TIP3 7271 TIP3 H2 HT 0.417000 1.00800 0 + 46080 TIP3 7272 TIP3 OH2 OT -0.834000 15.9994 0 + 46081 TIP3 7272 TIP3 H1 HT 0.417000 1.00800 0 + 46082 TIP3 7272 TIP3 H2 HT 0.417000 1.00800 0 + 46083 TIP3 7273 TIP3 OH2 OT -0.834000 15.9994 0 + 46084 TIP3 7273 TIP3 H1 HT 0.417000 1.00800 0 + 46085 TIP3 7273 TIP3 H2 HT 0.417000 1.00800 0 + 46086 TIP3 7274 TIP3 OH2 OT -0.834000 15.9994 0 + 46087 TIP3 7274 TIP3 H1 HT 0.417000 1.00800 0 + 46088 TIP3 7274 TIP3 H2 HT 0.417000 1.00800 0 + 46089 TIP3 7275 TIP3 OH2 OT -0.834000 15.9994 0 + 46090 TIP3 7275 TIP3 H1 HT 0.417000 1.00800 0 + 46091 TIP3 7275 TIP3 H2 HT 0.417000 1.00800 0 + 46092 TIP3 7276 TIP3 OH2 OT -0.834000 15.9994 0 + 46093 TIP3 7276 TIP3 H1 HT 0.417000 1.00800 0 + 46094 TIP3 7276 TIP3 H2 HT 0.417000 1.00800 0 + 46095 TIP3 7277 TIP3 OH2 OT -0.834000 15.9994 0 + 46096 TIP3 7277 TIP3 H1 HT 0.417000 1.00800 0 + 46097 TIP3 7277 TIP3 H2 HT 0.417000 1.00800 0 + 46098 TIP3 7278 TIP3 OH2 OT -0.834000 15.9994 0 + 46099 TIP3 7278 TIP3 H1 HT 0.417000 1.00800 0 + 46100 TIP3 7278 TIP3 H2 HT 0.417000 1.00800 0 + 46101 TIP3 7279 TIP3 OH2 OT -0.834000 15.9994 0 + 46102 TIP3 7279 TIP3 H1 HT 0.417000 1.00800 0 + 46103 TIP3 7279 TIP3 H2 HT 0.417000 1.00800 0 + 46104 TIP3 7280 TIP3 OH2 OT -0.834000 15.9994 0 + 46105 TIP3 7280 TIP3 H1 HT 0.417000 1.00800 0 + 46106 TIP3 7280 TIP3 H2 HT 0.417000 1.00800 0 + 46107 TIP3 7281 TIP3 OH2 OT -0.834000 15.9994 0 + 46108 TIP3 7281 TIP3 H1 HT 0.417000 1.00800 0 + 46109 TIP3 7281 TIP3 H2 HT 0.417000 1.00800 0 + 46110 TIP3 7282 TIP3 OH2 OT -0.834000 15.9994 0 + 46111 TIP3 7282 TIP3 H1 HT 0.417000 1.00800 0 + 46112 TIP3 7282 TIP3 H2 HT 0.417000 1.00800 0 + 46113 TIP3 7283 TIP3 OH2 OT -0.834000 15.9994 0 + 46114 TIP3 7283 TIP3 H1 HT 0.417000 1.00800 0 + 46115 TIP3 7283 TIP3 H2 HT 0.417000 1.00800 0 + 46116 TIP3 7284 TIP3 OH2 OT -0.834000 15.9994 0 + 46117 TIP3 7284 TIP3 H1 HT 0.417000 1.00800 0 + 46118 TIP3 7284 TIP3 H2 HT 0.417000 1.00800 0 + 46119 TIP3 7285 TIP3 OH2 OT -0.834000 15.9994 0 + 46120 TIP3 7285 TIP3 H1 HT 0.417000 1.00800 0 + 46121 TIP3 7285 TIP3 H2 HT 0.417000 1.00800 0 + 46122 TIP3 7286 TIP3 OH2 OT -0.834000 15.9994 0 + 46123 TIP3 7286 TIP3 H1 HT 0.417000 1.00800 0 + 46124 TIP3 7286 TIP3 H2 HT 0.417000 1.00800 0 + 46125 TIP3 7287 TIP3 OH2 OT -0.834000 15.9994 0 + 46126 TIP3 7287 TIP3 H1 HT 0.417000 1.00800 0 + 46127 TIP3 7287 TIP3 H2 HT 0.417000 1.00800 0 + 46128 TIP3 7288 TIP3 OH2 OT -0.834000 15.9994 0 + 46129 TIP3 7288 TIP3 H1 HT 0.417000 1.00800 0 + 46130 TIP3 7288 TIP3 H2 HT 0.417000 1.00800 0 + 46131 TIP3 7289 TIP3 OH2 OT -0.834000 15.9994 0 + 46132 TIP3 7289 TIP3 H1 HT 0.417000 1.00800 0 + 46133 TIP3 7289 TIP3 H2 HT 0.417000 1.00800 0 + 46134 TIP3 7290 TIP3 OH2 OT -0.834000 15.9994 0 + 46135 TIP3 7290 TIP3 H1 HT 0.417000 1.00800 0 + 46136 TIP3 7290 TIP3 H2 HT 0.417000 1.00800 0 + 46137 TIP3 7291 TIP3 OH2 OT -0.834000 15.9994 0 + 46138 TIP3 7291 TIP3 H1 HT 0.417000 1.00800 0 + 46139 TIP3 7291 TIP3 H2 HT 0.417000 1.00800 0 + 46140 TIP3 7292 TIP3 OH2 OT -0.834000 15.9994 0 + 46141 TIP3 7292 TIP3 H1 HT 0.417000 1.00800 0 + 46142 TIP3 7292 TIP3 H2 HT 0.417000 1.00800 0 + 46143 TIP3 7293 TIP3 OH2 OT -0.834000 15.9994 0 + 46144 TIP3 7293 TIP3 H1 HT 0.417000 1.00800 0 + 46145 TIP3 7293 TIP3 H2 HT 0.417000 1.00800 0 + 46146 TIP3 7294 TIP3 OH2 OT -0.834000 15.9994 0 + 46147 TIP3 7294 TIP3 H1 HT 0.417000 1.00800 0 + 46148 TIP3 7294 TIP3 H2 HT 0.417000 1.00800 0 + 46149 TIP3 7295 TIP3 OH2 OT -0.834000 15.9994 0 + 46150 TIP3 7295 TIP3 H1 HT 0.417000 1.00800 0 + 46151 TIP3 7295 TIP3 H2 HT 0.417000 1.00800 0 + 46152 TIP3 7296 TIP3 OH2 OT -0.834000 15.9994 0 + 46153 TIP3 7296 TIP3 H1 HT 0.417000 1.00800 0 + 46154 TIP3 7296 TIP3 H2 HT 0.417000 1.00800 0 + 46155 TIP3 7297 TIP3 OH2 OT -0.834000 15.9994 0 + 46156 TIP3 7297 TIP3 H1 HT 0.417000 1.00800 0 + 46157 TIP3 7297 TIP3 H2 HT 0.417000 1.00800 0 + 46158 TIP3 7298 TIP3 OH2 OT -0.834000 15.9994 0 + 46159 TIP3 7298 TIP3 H1 HT 0.417000 1.00800 0 + 46160 TIP3 7298 TIP3 H2 HT 0.417000 1.00800 0 + 46161 TIP3 7299 TIP3 OH2 OT -0.834000 15.9994 0 + 46162 TIP3 7299 TIP3 H1 HT 0.417000 1.00800 0 + 46163 TIP3 7299 TIP3 H2 HT 0.417000 1.00800 0 + 46164 TIP3 7300 TIP3 OH2 OT -0.834000 15.9994 0 + 46165 TIP3 7300 TIP3 H1 HT 0.417000 1.00800 0 + 46166 TIP3 7300 TIP3 H2 HT 0.417000 1.00800 0 + 46167 TIP3 7301 TIP3 OH2 OT -0.834000 15.9994 0 + 46168 TIP3 7301 TIP3 H1 HT 0.417000 1.00800 0 + 46169 TIP3 7301 TIP3 H2 HT 0.417000 1.00800 0 + 46170 TIP3 7302 TIP3 OH2 OT -0.834000 15.9994 0 + 46171 TIP3 7302 TIP3 H1 HT 0.417000 1.00800 0 + 46172 TIP3 7302 TIP3 H2 HT 0.417000 1.00800 0 + 46173 TIP3 7303 TIP3 OH2 OT -0.834000 15.9994 0 + 46174 TIP3 7303 TIP3 H1 HT 0.417000 1.00800 0 + 46175 TIP3 7303 TIP3 H2 HT 0.417000 1.00800 0 + 46176 TIP3 7304 TIP3 OH2 OT -0.834000 15.9994 0 + 46177 TIP3 7304 TIP3 H1 HT 0.417000 1.00800 0 + 46178 TIP3 7304 TIP3 H2 HT 0.417000 1.00800 0 + 46179 TIP3 7305 TIP3 OH2 OT -0.834000 15.9994 0 + 46180 TIP3 7305 TIP3 H1 HT 0.417000 1.00800 0 + 46181 TIP3 7305 TIP3 H2 HT 0.417000 1.00800 0 + 46182 TIP3 7306 TIP3 OH2 OT -0.834000 15.9994 0 + 46183 TIP3 7306 TIP3 H1 HT 0.417000 1.00800 0 + 46184 TIP3 7306 TIP3 H2 HT 0.417000 1.00800 0 + 46185 TIP3 7307 TIP3 OH2 OT -0.834000 15.9994 0 + 46186 TIP3 7307 TIP3 H1 HT 0.417000 1.00800 0 + 46187 TIP3 7307 TIP3 H2 HT 0.417000 1.00800 0 + 46188 TIP3 7308 TIP3 OH2 OT -0.834000 15.9994 0 + 46189 TIP3 7308 TIP3 H1 HT 0.417000 1.00800 0 + 46190 TIP3 7308 TIP3 H2 HT 0.417000 1.00800 0 + 46191 TIP3 7309 TIP3 OH2 OT -0.834000 15.9994 0 + 46192 TIP3 7309 TIP3 H1 HT 0.417000 1.00800 0 + 46193 TIP3 7309 TIP3 H2 HT 0.417000 1.00800 0 + 46194 TIP3 7310 TIP3 OH2 OT -0.834000 15.9994 0 + 46195 TIP3 7310 TIP3 H1 HT 0.417000 1.00800 0 + 46196 TIP3 7310 TIP3 H2 HT 0.417000 1.00800 0 + 46197 TIP3 7311 TIP3 OH2 OT -0.834000 15.9994 0 + 46198 TIP3 7311 TIP3 H1 HT 0.417000 1.00800 0 + 46199 TIP3 7311 TIP3 H2 HT 0.417000 1.00800 0 + 46200 TIP3 7312 TIP3 OH2 OT -0.834000 15.9994 0 + 46201 TIP3 7312 TIP3 H1 HT 0.417000 1.00800 0 + 46202 TIP3 7312 TIP3 H2 HT 0.417000 1.00800 0 + 46203 TIP3 7313 TIP3 OH2 OT -0.834000 15.9994 0 + 46204 TIP3 7313 TIP3 H1 HT 0.417000 1.00800 0 + 46205 TIP3 7313 TIP3 H2 HT 0.417000 1.00800 0 + 46206 TIP3 7314 TIP3 OH2 OT -0.834000 15.9994 0 + 46207 TIP3 7314 TIP3 H1 HT 0.417000 1.00800 0 + 46208 TIP3 7314 TIP3 H2 HT 0.417000 1.00800 0 + 46209 TIP3 7315 TIP3 OH2 OT -0.834000 15.9994 0 + 46210 TIP3 7315 TIP3 H1 HT 0.417000 1.00800 0 + 46211 TIP3 7315 TIP3 H2 HT 0.417000 1.00800 0 + 46212 TIP3 7316 TIP3 OH2 OT -0.834000 15.9994 0 + 46213 TIP3 7316 TIP3 H1 HT 0.417000 1.00800 0 + 46214 TIP3 7316 TIP3 H2 HT 0.417000 1.00800 0 + 46215 TIP3 7317 TIP3 OH2 OT -0.834000 15.9994 0 + 46216 TIP3 7317 TIP3 H1 HT 0.417000 1.00800 0 + 46217 TIP3 7317 TIP3 H2 HT 0.417000 1.00800 0 + 46218 TIP3 7318 TIP3 OH2 OT -0.834000 15.9994 0 + 46219 TIP3 7318 TIP3 H1 HT 0.417000 1.00800 0 + 46220 TIP3 7318 TIP3 H2 HT 0.417000 1.00800 0 + 46221 TIP3 7319 TIP3 OH2 OT -0.834000 15.9994 0 + 46222 TIP3 7319 TIP3 H1 HT 0.417000 1.00800 0 + 46223 TIP3 7319 TIP3 H2 HT 0.417000 1.00800 0 + 46224 TIP3 7320 TIP3 OH2 OT -0.834000 15.9994 0 + 46225 TIP3 7320 TIP3 H1 HT 0.417000 1.00800 0 + 46226 TIP3 7320 TIP3 H2 HT 0.417000 1.00800 0 + 46227 TIP3 7321 TIP3 OH2 OT -0.834000 15.9994 0 + 46228 TIP3 7321 TIP3 H1 HT 0.417000 1.00800 0 + 46229 TIP3 7321 TIP3 H2 HT 0.417000 1.00800 0 + 46230 TIP3 7322 TIP3 OH2 OT -0.834000 15.9994 0 + 46231 TIP3 7322 TIP3 H1 HT 0.417000 1.00800 0 + 46232 TIP3 7322 TIP3 H2 HT 0.417000 1.00800 0 + 46233 TIP3 7323 TIP3 OH2 OT -0.834000 15.9994 0 + 46234 TIP3 7323 TIP3 H1 HT 0.417000 1.00800 0 + 46235 TIP3 7323 TIP3 H2 HT 0.417000 1.00800 0 + 46236 TIP3 7324 TIP3 OH2 OT -0.834000 15.9994 0 + 46237 TIP3 7324 TIP3 H1 HT 0.417000 1.00800 0 + 46238 TIP3 7324 TIP3 H2 HT 0.417000 1.00800 0 + 46239 TIP3 7325 TIP3 OH2 OT -0.834000 15.9994 0 + 46240 TIP3 7325 TIP3 H1 HT 0.417000 1.00800 0 + 46241 TIP3 7325 TIP3 H2 HT 0.417000 1.00800 0 + 46242 TIP3 7326 TIP3 OH2 OT -0.834000 15.9994 0 + 46243 TIP3 7326 TIP3 H1 HT 0.417000 1.00800 0 + 46244 TIP3 7326 TIP3 H2 HT 0.417000 1.00800 0 + 46245 TIP3 7327 TIP3 OH2 OT -0.834000 15.9994 0 + 46246 TIP3 7327 TIP3 H1 HT 0.417000 1.00800 0 + 46247 TIP3 7327 TIP3 H2 HT 0.417000 1.00800 0 + 46248 TIP3 7328 TIP3 OH2 OT -0.834000 15.9994 0 + 46249 TIP3 7328 TIP3 H1 HT 0.417000 1.00800 0 + 46250 TIP3 7328 TIP3 H2 HT 0.417000 1.00800 0 + 46251 TIP3 7329 TIP3 OH2 OT -0.834000 15.9994 0 + 46252 TIP3 7329 TIP3 H1 HT 0.417000 1.00800 0 + 46253 TIP3 7329 TIP3 H2 HT 0.417000 1.00800 0 + 46254 TIP3 7330 TIP3 OH2 OT -0.834000 15.9994 0 + 46255 TIP3 7330 TIP3 H1 HT 0.417000 1.00800 0 + 46256 TIP3 7330 TIP3 H2 HT 0.417000 1.00800 0 + 46257 TIP3 7331 TIP3 OH2 OT -0.834000 15.9994 0 + 46258 TIP3 7331 TIP3 H1 HT 0.417000 1.00800 0 + 46259 TIP3 7331 TIP3 H2 HT 0.417000 1.00800 0 + 46260 TIP3 7332 TIP3 OH2 OT -0.834000 15.9994 0 + 46261 TIP3 7332 TIP3 H1 HT 0.417000 1.00800 0 + 46262 TIP3 7332 TIP3 H2 HT 0.417000 1.00800 0 + 46263 TIP3 7333 TIP3 OH2 OT -0.834000 15.9994 0 + 46264 TIP3 7333 TIP3 H1 HT 0.417000 1.00800 0 + 46265 TIP3 7333 TIP3 H2 HT 0.417000 1.00800 0 + 46266 TIP3 7334 TIP3 OH2 OT -0.834000 15.9994 0 + 46267 TIP3 7334 TIP3 H1 HT 0.417000 1.00800 0 + 46268 TIP3 7334 TIP3 H2 HT 0.417000 1.00800 0 + 46269 TIP3 7335 TIP3 OH2 OT -0.834000 15.9994 0 + 46270 TIP3 7335 TIP3 H1 HT 0.417000 1.00800 0 + 46271 TIP3 7335 TIP3 H2 HT 0.417000 1.00800 0 + 46272 TIP3 7336 TIP3 OH2 OT -0.834000 15.9994 0 + 46273 TIP3 7336 TIP3 H1 HT 0.417000 1.00800 0 + 46274 TIP3 7336 TIP3 H2 HT 0.417000 1.00800 0 + 46275 TIP3 7337 TIP3 OH2 OT -0.834000 15.9994 0 + 46276 TIP3 7337 TIP3 H1 HT 0.417000 1.00800 0 + 46277 TIP3 7337 TIP3 H2 HT 0.417000 1.00800 0 + 46278 TIP3 7338 TIP3 OH2 OT -0.834000 15.9994 0 + 46279 TIP3 7338 TIP3 H1 HT 0.417000 1.00800 0 + 46280 TIP3 7338 TIP3 H2 HT 0.417000 1.00800 0 + 46281 TIP3 7339 TIP3 OH2 OT -0.834000 15.9994 0 + 46282 TIP3 7339 TIP3 H1 HT 0.417000 1.00800 0 + 46283 TIP3 7339 TIP3 H2 HT 0.417000 1.00800 0 + 46284 TIP3 7340 TIP3 OH2 OT -0.834000 15.9994 0 + 46285 TIP3 7340 TIP3 H1 HT 0.417000 1.00800 0 + 46286 TIP3 7340 TIP3 H2 HT 0.417000 1.00800 0 + 46287 TIP3 7341 TIP3 OH2 OT -0.834000 15.9994 0 + 46288 TIP3 7341 TIP3 H1 HT 0.417000 1.00800 0 + 46289 TIP3 7341 TIP3 H2 HT 0.417000 1.00800 0 + 46290 TIP3 7342 TIP3 OH2 OT -0.834000 15.9994 0 + 46291 TIP3 7342 TIP3 H1 HT 0.417000 1.00800 0 + 46292 TIP3 7342 TIP3 H2 HT 0.417000 1.00800 0 + 46293 TIP3 7343 TIP3 OH2 OT -0.834000 15.9994 0 + 46294 TIP3 7343 TIP3 H1 HT 0.417000 1.00800 0 + 46295 TIP3 7343 TIP3 H2 HT 0.417000 1.00800 0 + 46296 TIP3 7344 TIP3 OH2 OT -0.834000 15.9994 0 + 46297 TIP3 7344 TIP3 H1 HT 0.417000 1.00800 0 + 46298 TIP3 7344 TIP3 H2 HT 0.417000 1.00800 0 + 46299 TIP3 7345 TIP3 OH2 OT -0.834000 15.9994 0 + 46300 TIP3 7345 TIP3 H1 HT 0.417000 1.00800 0 + 46301 TIP3 7345 TIP3 H2 HT 0.417000 1.00800 0 + 46302 TIP3 7346 TIP3 OH2 OT -0.834000 15.9994 0 + 46303 TIP3 7346 TIP3 H1 HT 0.417000 1.00800 0 + 46304 TIP3 7346 TIP3 H2 HT 0.417000 1.00800 0 + 46305 TIP3 7347 TIP3 OH2 OT -0.834000 15.9994 0 + 46306 TIP3 7347 TIP3 H1 HT 0.417000 1.00800 0 + 46307 TIP3 7347 TIP3 H2 HT 0.417000 1.00800 0 + 46308 TIP3 7348 TIP3 OH2 OT -0.834000 15.9994 0 + 46309 TIP3 7348 TIP3 H1 HT 0.417000 1.00800 0 + 46310 TIP3 7348 TIP3 H2 HT 0.417000 1.00800 0 + 46311 TIP3 7349 TIP3 OH2 OT -0.834000 15.9994 0 + 46312 TIP3 7349 TIP3 H1 HT 0.417000 1.00800 0 + 46313 TIP3 7349 TIP3 H2 HT 0.417000 1.00800 0 + 46314 TIP3 7350 TIP3 OH2 OT -0.834000 15.9994 0 + 46315 TIP3 7350 TIP3 H1 HT 0.417000 1.00800 0 + 46316 TIP3 7350 TIP3 H2 HT 0.417000 1.00800 0 + 46317 TIP3 7351 TIP3 OH2 OT -0.834000 15.9994 0 + 46318 TIP3 7351 TIP3 H1 HT 0.417000 1.00800 0 + 46319 TIP3 7351 TIP3 H2 HT 0.417000 1.00800 0 + 46320 TIP3 7352 TIP3 OH2 OT -0.834000 15.9994 0 + 46321 TIP3 7352 TIP3 H1 HT 0.417000 1.00800 0 + 46322 TIP3 7352 TIP3 H2 HT 0.417000 1.00800 0 + 46323 TIP3 7353 TIP3 OH2 OT -0.834000 15.9994 0 + 46324 TIP3 7353 TIP3 H1 HT 0.417000 1.00800 0 + 46325 TIP3 7353 TIP3 H2 HT 0.417000 1.00800 0 + 46326 TIP3 7354 TIP3 OH2 OT -0.834000 15.9994 0 + 46327 TIP3 7354 TIP3 H1 HT 0.417000 1.00800 0 + 46328 TIP3 7354 TIP3 H2 HT 0.417000 1.00800 0 + 46329 TIP3 7355 TIP3 OH2 OT -0.834000 15.9994 0 + 46330 TIP3 7355 TIP3 H1 HT 0.417000 1.00800 0 + 46331 TIP3 7355 TIP3 H2 HT 0.417000 1.00800 0 + 46332 TIP3 7356 TIP3 OH2 OT -0.834000 15.9994 0 + 46333 TIP3 7356 TIP3 H1 HT 0.417000 1.00800 0 + 46334 TIP3 7356 TIP3 H2 HT 0.417000 1.00800 0 + 46335 TIP3 7357 TIP3 OH2 OT -0.834000 15.9994 0 + 46336 TIP3 7357 TIP3 H1 HT 0.417000 1.00800 0 + 46337 TIP3 7357 TIP3 H2 HT 0.417000 1.00800 0 + 46338 TIP3 7358 TIP3 OH2 OT -0.834000 15.9994 0 + 46339 TIP3 7358 TIP3 H1 HT 0.417000 1.00800 0 + 46340 TIP3 7358 TIP3 H2 HT 0.417000 1.00800 0 + 46341 TIP3 7359 TIP3 OH2 OT -0.834000 15.9994 0 + 46342 TIP3 7359 TIP3 H1 HT 0.417000 1.00800 0 + 46343 TIP3 7359 TIP3 H2 HT 0.417000 1.00800 0 + 46344 TIP3 7360 TIP3 OH2 OT -0.834000 15.9994 0 + 46345 TIP3 7360 TIP3 H1 HT 0.417000 1.00800 0 + 46346 TIP3 7360 TIP3 H2 HT 0.417000 1.00800 0 + 46347 TIP3 7361 TIP3 OH2 OT -0.834000 15.9994 0 + 46348 TIP3 7361 TIP3 H1 HT 0.417000 1.00800 0 + 46349 TIP3 7361 TIP3 H2 HT 0.417000 1.00800 0 + 46350 TIP3 7362 TIP3 OH2 OT -0.834000 15.9994 0 + 46351 TIP3 7362 TIP3 H1 HT 0.417000 1.00800 0 + 46352 TIP3 7362 TIP3 H2 HT 0.417000 1.00800 0 + 46353 TIP3 7363 TIP3 OH2 OT -0.834000 15.9994 0 + 46354 TIP3 7363 TIP3 H1 HT 0.417000 1.00800 0 + 46355 TIP3 7363 TIP3 H2 HT 0.417000 1.00800 0 + 46356 TIP3 7364 TIP3 OH2 OT -0.834000 15.9994 0 + 46357 TIP3 7364 TIP3 H1 HT 0.417000 1.00800 0 + 46358 TIP3 7364 TIP3 H2 HT 0.417000 1.00800 0 + 46359 TIP3 7365 TIP3 OH2 OT -0.834000 15.9994 0 + 46360 TIP3 7365 TIP3 H1 HT 0.417000 1.00800 0 + 46361 TIP3 7365 TIP3 H2 HT 0.417000 1.00800 0 + 46362 TIP3 7366 TIP3 OH2 OT -0.834000 15.9994 0 + 46363 TIP3 7366 TIP3 H1 HT 0.417000 1.00800 0 + 46364 TIP3 7366 TIP3 H2 HT 0.417000 1.00800 0 + 46365 TIP3 7367 TIP3 OH2 OT -0.834000 15.9994 0 + 46366 TIP3 7367 TIP3 H1 HT 0.417000 1.00800 0 + 46367 TIP3 7367 TIP3 H2 HT 0.417000 1.00800 0 + 46368 TIP3 7368 TIP3 OH2 OT -0.834000 15.9994 0 + 46369 TIP3 7368 TIP3 H1 HT 0.417000 1.00800 0 + 46370 TIP3 7368 TIP3 H2 HT 0.417000 1.00800 0 + 46371 TIP3 7369 TIP3 OH2 OT -0.834000 15.9994 0 + 46372 TIP3 7369 TIP3 H1 HT 0.417000 1.00800 0 + 46373 TIP3 7369 TIP3 H2 HT 0.417000 1.00800 0 + 46374 TIP3 7370 TIP3 OH2 OT -0.834000 15.9994 0 + 46375 TIP3 7370 TIP3 H1 HT 0.417000 1.00800 0 + 46376 TIP3 7370 TIP3 H2 HT 0.417000 1.00800 0 + 46377 TIP3 7371 TIP3 OH2 OT -0.834000 15.9994 0 + 46378 TIP3 7371 TIP3 H1 HT 0.417000 1.00800 0 + 46379 TIP3 7371 TIP3 H2 HT 0.417000 1.00800 0 + 46380 TIP3 7372 TIP3 OH2 OT -0.834000 15.9994 0 + 46381 TIP3 7372 TIP3 H1 HT 0.417000 1.00800 0 + 46382 TIP3 7372 TIP3 H2 HT 0.417000 1.00800 0 + 46383 TIP3 7373 TIP3 OH2 OT -0.834000 15.9994 0 + 46384 TIP3 7373 TIP3 H1 HT 0.417000 1.00800 0 + 46385 TIP3 7373 TIP3 H2 HT 0.417000 1.00800 0 + 46386 TIP3 7374 TIP3 OH2 OT -0.834000 15.9994 0 + 46387 TIP3 7374 TIP3 H1 HT 0.417000 1.00800 0 + 46388 TIP3 7374 TIP3 H2 HT 0.417000 1.00800 0 + 46389 TIP3 7375 TIP3 OH2 OT -0.834000 15.9994 0 + 46390 TIP3 7375 TIP3 H1 HT 0.417000 1.00800 0 + 46391 TIP3 7375 TIP3 H2 HT 0.417000 1.00800 0 + 46392 TIP3 7376 TIP3 OH2 OT -0.834000 15.9994 0 + 46393 TIP3 7376 TIP3 H1 HT 0.417000 1.00800 0 + 46394 TIP3 7376 TIP3 H2 HT 0.417000 1.00800 0 + 46395 TIP3 7377 TIP3 OH2 OT -0.834000 15.9994 0 + 46396 TIP3 7377 TIP3 H1 HT 0.417000 1.00800 0 + 46397 TIP3 7377 TIP3 H2 HT 0.417000 1.00800 0 + 46398 TIP3 7378 TIP3 OH2 OT -0.834000 15.9994 0 + 46399 TIP3 7378 TIP3 H1 HT 0.417000 1.00800 0 + 46400 TIP3 7378 TIP3 H2 HT 0.417000 1.00800 0 + 46401 TIP3 7379 TIP3 OH2 OT -0.834000 15.9994 0 + 46402 TIP3 7379 TIP3 H1 HT 0.417000 1.00800 0 + 46403 TIP3 7379 TIP3 H2 HT 0.417000 1.00800 0 + 46404 TIP3 7380 TIP3 OH2 OT -0.834000 15.9994 0 + 46405 TIP3 7380 TIP3 H1 HT 0.417000 1.00800 0 + 46406 TIP3 7380 TIP3 H2 HT 0.417000 1.00800 0 + 46407 TIP3 7381 TIP3 OH2 OT -0.834000 15.9994 0 + 46408 TIP3 7381 TIP3 H1 HT 0.417000 1.00800 0 + 46409 TIP3 7381 TIP3 H2 HT 0.417000 1.00800 0 + 46410 TIP3 7382 TIP3 OH2 OT -0.834000 15.9994 0 + 46411 TIP3 7382 TIP3 H1 HT 0.417000 1.00800 0 + 46412 TIP3 7382 TIP3 H2 HT 0.417000 1.00800 0 + 46413 TIP3 7383 TIP3 OH2 OT -0.834000 15.9994 0 + 46414 TIP3 7383 TIP3 H1 HT 0.417000 1.00800 0 + 46415 TIP3 7383 TIP3 H2 HT 0.417000 1.00800 0 + 46416 TIP3 7384 TIP3 OH2 OT -0.834000 15.9994 0 + 46417 TIP3 7384 TIP3 H1 HT 0.417000 1.00800 0 + 46418 TIP3 7384 TIP3 H2 HT 0.417000 1.00800 0 + 46419 TIP3 7385 TIP3 OH2 OT -0.834000 15.9994 0 + 46420 TIP3 7385 TIP3 H1 HT 0.417000 1.00800 0 + 46421 TIP3 7385 TIP3 H2 HT 0.417000 1.00800 0 + 46422 TIP3 7386 TIP3 OH2 OT -0.834000 15.9994 0 + 46423 TIP3 7386 TIP3 H1 HT 0.417000 1.00800 0 + 46424 TIP3 7386 TIP3 H2 HT 0.417000 1.00800 0 + 46425 TIP3 7387 TIP3 OH2 OT -0.834000 15.9994 0 + 46426 TIP3 7387 TIP3 H1 HT 0.417000 1.00800 0 + 46427 TIP3 7387 TIP3 H2 HT 0.417000 1.00800 0 + 46428 TIP3 7388 TIP3 OH2 OT -0.834000 15.9994 0 + 46429 TIP3 7388 TIP3 H1 HT 0.417000 1.00800 0 + 46430 TIP3 7388 TIP3 H2 HT 0.417000 1.00800 0 + 46431 TIP3 7389 TIP3 OH2 OT -0.834000 15.9994 0 + 46432 TIP3 7389 TIP3 H1 HT 0.417000 1.00800 0 + 46433 TIP3 7389 TIP3 H2 HT 0.417000 1.00800 0 + 46434 TIP3 7390 TIP3 OH2 OT -0.834000 15.9994 0 + 46435 TIP3 7390 TIP3 H1 HT 0.417000 1.00800 0 + 46436 TIP3 7390 TIP3 H2 HT 0.417000 1.00800 0 + 46437 TIP3 7391 TIP3 OH2 OT -0.834000 15.9994 0 + 46438 TIP3 7391 TIP3 H1 HT 0.417000 1.00800 0 + 46439 TIP3 7391 TIP3 H2 HT 0.417000 1.00800 0 + 46440 TIP3 7392 TIP3 OH2 OT -0.834000 15.9994 0 + 46441 TIP3 7392 TIP3 H1 HT 0.417000 1.00800 0 + 46442 TIP3 7392 TIP3 H2 HT 0.417000 1.00800 0 + 46443 TIP3 7393 TIP3 OH2 OT -0.834000 15.9994 0 + 46444 TIP3 7393 TIP3 H1 HT 0.417000 1.00800 0 + 46445 TIP3 7393 TIP3 H2 HT 0.417000 1.00800 0 + 46446 TIP3 7394 TIP3 OH2 OT -0.834000 15.9994 0 + 46447 TIP3 7394 TIP3 H1 HT 0.417000 1.00800 0 + 46448 TIP3 7394 TIP3 H2 HT 0.417000 1.00800 0 + 46449 TIP3 7395 TIP3 OH2 OT -0.834000 15.9994 0 + 46450 TIP3 7395 TIP3 H1 HT 0.417000 1.00800 0 + 46451 TIP3 7395 TIP3 H2 HT 0.417000 1.00800 0 + 46452 TIP3 7396 TIP3 OH2 OT -0.834000 15.9994 0 + 46453 TIP3 7396 TIP3 H1 HT 0.417000 1.00800 0 + 46454 TIP3 7396 TIP3 H2 HT 0.417000 1.00800 0 + 46455 TIP3 7397 TIP3 OH2 OT -0.834000 15.9994 0 + 46456 TIP3 7397 TIP3 H1 HT 0.417000 1.00800 0 + 46457 TIP3 7397 TIP3 H2 HT 0.417000 1.00800 0 + 46458 TIP3 7398 TIP3 OH2 OT -0.834000 15.9994 0 + 46459 TIP3 7398 TIP3 H1 HT 0.417000 1.00800 0 + 46460 TIP3 7398 TIP3 H2 HT 0.417000 1.00800 0 + 46461 TIP3 7399 TIP3 OH2 OT -0.834000 15.9994 0 + 46462 TIP3 7399 TIP3 H1 HT 0.417000 1.00800 0 + 46463 TIP3 7399 TIP3 H2 HT 0.417000 1.00800 0 + 46464 TIP3 7400 TIP3 OH2 OT -0.834000 15.9994 0 + 46465 TIP3 7400 TIP3 H1 HT 0.417000 1.00800 0 + 46466 TIP3 7400 TIP3 H2 HT 0.417000 1.00800 0 + 46467 TIP3 7401 TIP3 OH2 OT -0.834000 15.9994 0 + 46468 TIP3 7401 TIP3 H1 HT 0.417000 1.00800 0 + 46469 TIP3 7401 TIP3 H2 HT 0.417000 1.00800 0 + 46470 TIP3 7402 TIP3 OH2 OT -0.834000 15.9994 0 + 46471 TIP3 7402 TIP3 H1 HT 0.417000 1.00800 0 + 46472 TIP3 7402 TIP3 H2 HT 0.417000 1.00800 0 + 46473 TIP3 7403 TIP3 OH2 OT -0.834000 15.9994 0 + 46474 TIP3 7403 TIP3 H1 HT 0.417000 1.00800 0 + 46475 TIP3 7403 TIP3 H2 HT 0.417000 1.00800 0 + 46476 TIP3 7404 TIP3 OH2 OT -0.834000 15.9994 0 + 46477 TIP3 7404 TIP3 H1 HT 0.417000 1.00800 0 + 46478 TIP3 7404 TIP3 H2 HT 0.417000 1.00800 0 + 46479 TIP3 7405 TIP3 OH2 OT -0.834000 15.9994 0 + 46480 TIP3 7405 TIP3 H1 HT 0.417000 1.00800 0 + 46481 TIP3 7405 TIP3 H2 HT 0.417000 1.00800 0 + 46482 TIP3 7406 TIP3 OH2 OT -0.834000 15.9994 0 + 46483 TIP3 7406 TIP3 H1 HT 0.417000 1.00800 0 + 46484 TIP3 7406 TIP3 H2 HT 0.417000 1.00800 0 + 46485 TIP3 7407 TIP3 OH2 OT -0.834000 15.9994 0 + 46486 TIP3 7407 TIP3 H1 HT 0.417000 1.00800 0 + 46487 TIP3 7407 TIP3 H2 HT 0.417000 1.00800 0 + 46488 TIP3 7408 TIP3 OH2 OT -0.834000 15.9994 0 + 46489 TIP3 7408 TIP3 H1 HT 0.417000 1.00800 0 + 46490 TIP3 7408 TIP3 H2 HT 0.417000 1.00800 0 + 46491 TIP3 7409 TIP3 OH2 OT -0.834000 15.9994 0 + 46492 TIP3 7409 TIP3 H1 HT 0.417000 1.00800 0 + 46493 TIP3 7409 TIP3 H2 HT 0.417000 1.00800 0 + 46494 TIP3 7410 TIP3 OH2 OT -0.834000 15.9994 0 + 46495 TIP3 7410 TIP3 H1 HT 0.417000 1.00800 0 + 46496 TIP3 7410 TIP3 H2 HT 0.417000 1.00800 0 + 46497 TIP3 7411 TIP3 OH2 OT -0.834000 15.9994 0 + 46498 TIP3 7411 TIP3 H1 HT 0.417000 1.00800 0 + 46499 TIP3 7411 TIP3 H2 HT 0.417000 1.00800 0 + 46500 TIP3 7412 TIP3 OH2 OT -0.834000 15.9994 0 + 46501 TIP3 7412 TIP3 H1 HT 0.417000 1.00800 0 + 46502 TIP3 7412 TIP3 H2 HT 0.417000 1.00800 0 + 46503 TIP3 7413 TIP3 OH2 OT -0.834000 15.9994 0 + 46504 TIP3 7413 TIP3 H1 HT 0.417000 1.00800 0 + 46505 TIP3 7413 TIP3 H2 HT 0.417000 1.00800 0 + 46506 TIP3 7414 TIP3 OH2 OT -0.834000 15.9994 0 + 46507 TIP3 7414 TIP3 H1 HT 0.417000 1.00800 0 + 46508 TIP3 7414 TIP3 H2 HT 0.417000 1.00800 0 + 46509 TIP3 7415 TIP3 OH2 OT -0.834000 15.9994 0 + 46510 TIP3 7415 TIP3 H1 HT 0.417000 1.00800 0 + 46511 TIP3 7415 TIP3 H2 HT 0.417000 1.00800 0 + 46512 TIP3 7416 TIP3 OH2 OT -0.834000 15.9994 0 + 46513 TIP3 7416 TIP3 H1 HT 0.417000 1.00800 0 + 46514 TIP3 7416 TIP3 H2 HT 0.417000 1.00800 0 + 46515 TIP3 7417 TIP3 OH2 OT -0.834000 15.9994 0 + 46516 TIP3 7417 TIP3 H1 HT 0.417000 1.00800 0 + 46517 TIP3 7417 TIP3 H2 HT 0.417000 1.00800 0 + 46518 TIP3 7418 TIP3 OH2 OT -0.834000 15.9994 0 + 46519 TIP3 7418 TIP3 H1 HT 0.417000 1.00800 0 + 46520 TIP3 7418 TIP3 H2 HT 0.417000 1.00800 0 + 46521 TIP3 7419 TIP3 OH2 OT -0.834000 15.9994 0 + 46522 TIP3 7419 TIP3 H1 HT 0.417000 1.00800 0 + 46523 TIP3 7419 TIP3 H2 HT 0.417000 1.00800 0 + 46524 TIP3 7420 TIP3 OH2 OT -0.834000 15.9994 0 + 46525 TIP3 7420 TIP3 H1 HT 0.417000 1.00800 0 + 46526 TIP3 7420 TIP3 H2 HT 0.417000 1.00800 0 + 46527 TIP3 7421 TIP3 OH2 OT -0.834000 15.9994 0 + 46528 TIP3 7421 TIP3 H1 HT 0.417000 1.00800 0 + 46529 TIP3 7421 TIP3 H2 HT 0.417000 1.00800 0 + 46530 TIP3 7422 TIP3 OH2 OT -0.834000 15.9994 0 + 46531 TIP3 7422 TIP3 H1 HT 0.417000 1.00800 0 + 46532 TIP3 7422 TIP3 H2 HT 0.417000 1.00800 0 + 46533 TIP3 7423 TIP3 OH2 OT -0.834000 15.9994 0 + 46534 TIP3 7423 TIP3 H1 HT 0.417000 1.00800 0 + 46535 TIP3 7423 TIP3 H2 HT 0.417000 1.00800 0 + 46536 TIP3 7424 TIP3 OH2 OT -0.834000 15.9994 0 + 46537 TIP3 7424 TIP3 H1 HT 0.417000 1.00800 0 + 46538 TIP3 7424 TIP3 H2 HT 0.417000 1.00800 0 + 46539 TIP3 7425 TIP3 OH2 OT -0.834000 15.9994 0 + 46540 TIP3 7425 TIP3 H1 HT 0.417000 1.00800 0 + 46541 TIP3 7425 TIP3 H2 HT 0.417000 1.00800 0 + 46542 TIP3 7426 TIP3 OH2 OT -0.834000 15.9994 0 + 46543 TIP3 7426 TIP3 H1 HT 0.417000 1.00800 0 + 46544 TIP3 7426 TIP3 H2 HT 0.417000 1.00800 0 + 46545 TIP3 7427 TIP3 OH2 OT -0.834000 15.9994 0 + 46546 TIP3 7427 TIP3 H1 HT 0.417000 1.00800 0 + 46547 TIP3 7427 TIP3 H2 HT 0.417000 1.00800 0 + 46548 TIP3 7428 TIP3 OH2 OT -0.834000 15.9994 0 + 46549 TIP3 7428 TIP3 H1 HT 0.417000 1.00800 0 + 46550 TIP3 7428 TIP3 H2 HT 0.417000 1.00800 0 + 46551 TIP3 7429 TIP3 OH2 OT -0.834000 15.9994 0 + 46552 TIP3 7429 TIP3 H1 HT 0.417000 1.00800 0 + 46553 TIP3 7429 TIP3 H2 HT 0.417000 1.00800 0 + 46554 TIP3 7430 TIP3 OH2 OT -0.834000 15.9994 0 + 46555 TIP3 7430 TIP3 H1 HT 0.417000 1.00800 0 + 46556 TIP3 7430 TIP3 H2 HT 0.417000 1.00800 0 + 46557 TIP3 7431 TIP3 OH2 OT -0.834000 15.9994 0 + 46558 TIP3 7431 TIP3 H1 HT 0.417000 1.00800 0 + 46559 TIP3 7431 TIP3 H2 HT 0.417000 1.00800 0 + 46560 TIP3 7432 TIP3 OH2 OT -0.834000 15.9994 0 + 46561 TIP3 7432 TIP3 H1 HT 0.417000 1.00800 0 + 46562 TIP3 7432 TIP3 H2 HT 0.417000 1.00800 0 + 46563 TIP3 7433 TIP3 OH2 OT -0.834000 15.9994 0 + 46564 TIP3 7433 TIP3 H1 HT 0.417000 1.00800 0 + 46565 TIP3 7433 TIP3 H2 HT 0.417000 1.00800 0 + 46566 TIP3 7434 TIP3 OH2 OT -0.834000 15.9994 0 + 46567 TIP3 7434 TIP3 H1 HT 0.417000 1.00800 0 + 46568 TIP3 7434 TIP3 H2 HT 0.417000 1.00800 0 + 46569 TIP3 7435 TIP3 OH2 OT -0.834000 15.9994 0 + 46570 TIP3 7435 TIP3 H1 HT 0.417000 1.00800 0 + 46571 TIP3 7435 TIP3 H2 HT 0.417000 1.00800 0 + 46572 TIP3 7436 TIP3 OH2 OT -0.834000 15.9994 0 + 46573 TIP3 7436 TIP3 H1 HT 0.417000 1.00800 0 + 46574 TIP3 7436 TIP3 H2 HT 0.417000 1.00800 0 + 46575 TIP3 7437 TIP3 OH2 OT -0.834000 15.9994 0 + 46576 TIP3 7437 TIP3 H1 HT 0.417000 1.00800 0 + 46577 TIP3 7437 TIP3 H2 HT 0.417000 1.00800 0 + 46578 TIP3 7438 TIP3 OH2 OT -0.834000 15.9994 0 + 46579 TIP3 7438 TIP3 H1 HT 0.417000 1.00800 0 + 46580 TIP3 7438 TIP3 H2 HT 0.417000 1.00800 0 + 46581 TIP3 7439 TIP3 OH2 OT -0.834000 15.9994 0 + 46582 TIP3 7439 TIP3 H1 HT 0.417000 1.00800 0 + 46583 TIP3 7439 TIP3 H2 HT 0.417000 1.00800 0 + 46584 TIP3 7440 TIP3 OH2 OT -0.834000 15.9994 0 + 46585 TIP3 7440 TIP3 H1 HT 0.417000 1.00800 0 + 46586 TIP3 7440 TIP3 H2 HT 0.417000 1.00800 0 + 46587 TIP3 7441 TIP3 OH2 OT -0.834000 15.9994 0 + 46588 TIP3 7441 TIP3 H1 HT 0.417000 1.00800 0 + 46589 TIP3 7441 TIP3 H2 HT 0.417000 1.00800 0 + 46590 TIP3 7442 TIP3 OH2 OT -0.834000 15.9994 0 + 46591 TIP3 7442 TIP3 H1 HT 0.417000 1.00800 0 + 46592 TIP3 7442 TIP3 H2 HT 0.417000 1.00800 0 + 46593 TIP3 7443 TIP3 OH2 OT -0.834000 15.9994 0 + 46594 TIP3 7443 TIP3 H1 HT 0.417000 1.00800 0 + 46595 TIP3 7443 TIP3 H2 HT 0.417000 1.00800 0 + 46596 TIP3 7444 TIP3 OH2 OT -0.834000 15.9994 0 + 46597 TIP3 7444 TIP3 H1 HT 0.417000 1.00800 0 + 46598 TIP3 7444 TIP3 H2 HT 0.417000 1.00800 0 + 46599 TIP3 7445 TIP3 OH2 OT -0.834000 15.9994 0 + 46600 TIP3 7445 TIP3 H1 HT 0.417000 1.00800 0 + 46601 TIP3 7445 TIP3 H2 HT 0.417000 1.00800 0 + 46602 TIP3 7446 TIP3 OH2 OT -0.834000 15.9994 0 + 46603 TIP3 7446 TIP3 H1 HT 0.417000 1.00800 0 + 46604 TIP3 7446 TIP3 H2 HT 0.417000 1.00800 0 + 46605 TIP3 7447 TIP3 OH2 OT -0.834000 15.9994 0 + 46606 TIP3 7447 TIP3 H1 HT 0.417000 1.00800 0 + 46607 TIP3 7447 TIP3 H2 HT 0.417000 1.00800 0 + 46608 TIP3 7448 TIP3 OH2 OT -0.834000 15.9994 0 + 46609 TIP3 7448 TIP3 H1 HT 0.417000 1.00800 0 + 46610 TIP3 7448 TIP3 H2 HT 0.417000 1.00800 0 + 46611 TIP3 7449 TIP3 OH2 OT -0.834000 15.9994 0 + 46612 TIP3 7449 TIP3 H1 HT 0.417000 1.00800 0 + 46613 TIP3 7449 TIP3 H2 HT 0.417000 1.00800 0 + 46614 TIP3 7450 TIP3 OH2 OT -0.834000 15.9994 0 + 46615 TIP3 7450 TIP3 H1 HT 0.417000 1.00800 0 + 46616 TIP3 7450 TIP3 H2 HT 0.417000 1.00800 0 + 46617 TIP3 7451 TIP3 OH2 OT -0.834000 15.9994 0 + 46618 TIP3 7451 TIP3 H1 HT 0.417000 1.00800 0 + 46619 TIP3 7451 TIP3 H2 HT 0.417000 1.00800 0 + 46620 TIP3 7452 TIP3 OH2 OT -0.834000 15.9994 0 + 46621 TIP3 7452 TIP3 H1 HT 0.417000 1.00800 0 + 46622 TIP3 7452 TIP3 H2 HT 0.417000 1.00800 0 + 46623 TIP3 7453 TIP3 OH2 OT -0.834000 15.9994 0 + 46624 TIP3 7453 TIP3 H1 HT 0.417000 1.00800 0 + 46625 TIP3 7453 TIP3 H2 HT 0.417000 1.00800 0 + 46626 TIP3 7454 TIP3 OH2 OT -0.834000 15.9994 0 + 46627 TIP3 7454 TIP3 H1 HT 0.417000 1.00800 0 + 46628 TIP3 7454 TIP3 H2 HT 0.417000 1.00800 0 + 46629 TIP3 7455 TIP3 OH2 OT -0.834000 15.9994 0 + 46630 TIP3 7455 TIP3 H1 HT 0.417000 1.00800 0 + 46631 TIP3 7455 TIP3 H2 HT 0.417000 1.00800 0 + 46632 TIP3 7456 TIP3 OH2 OT -0.834000 15.9994 0 + 46633 TIP3 7456 TIP3 H1 HT 0.417000 1.00800 0 + 46634 TIP3 7456 TIP3 H2 HT 0.417000 1.00800 0 + 46635 TIP3 7457 TIP3 OH2 OT -0.834000 15.9994 0 + 46636 TIP3 7457 TIP3 H1 HT 0.417000 1.00800 0 + 46637 TIP3 7457 TIP3 H2 HT 0.417000 1.00800 0 + 46638 TIP3 7458 TIP3 OH2 OT -0.834000 15.9994 0 + 46639 TIP3 7458 TIP3 H1 HT 0.417000 1.00800 0 + 46640 TIP3 7458 TIP3 H2 HT 0.417000 1.00800 0 + 46641 TIP3 7459 TIP3 OH2 OT -0.834000 15.9994 0 + 46642 TIP3 7459 TIP3 H1 HT 0.417000 1.00800 0 + 46643 TIP3 7459 TIP3 H2 HT 0.417000 1.00800 0 + 46644 TIP3 7460 TIP3 OH2 OT -0.834000 15.9994 0 + 46645 TIP3 7460 TIP3 H1 HT 0.417000 1.00800 0 + 46646 TIP3 7460 TIP3 H2 HT 0.417000 1.00800 0 + 46647 TIP3 7461 TIP3 OH2 OT -0.834000 15.9994 0 + 46648 TIP3 7461 TIP3 H1 HT 0.417000 1.00800 0 + 46649 TIP3 7461 TIP3 H2 HT 0.417000 1.00800 0 + 46650 TIP3 7462 TIP3 OH2 OT -0.834000 15.9994 0 + 46651 TIP3 7462 TIP3 H1 HT 0.417000 1.00800 0 + 46652 TIP3 7462 TIP3 H2 HT 0.417000 1.00800 0 + 46653 TIP3 7463 TIP3 OH2 OT -0.834000 15.9994 0 + 46654 TIP3 7463 TIP3 H1 HT 0.417000 1.00800 0 + 46655 TIP3 7463 TIP3 H2 HT 0.417000 1.00800 0 + 46656 TIP3 7464 TIP3 OH2 OT -0.834000 15.9994 0 + 46657 TIP3 7464 TIP3 H1 HT 0.417000 1.00800 0 + 46658 TIP3 7464 TIP3 H2 HT 0.417000 1.00800 0 + 46659 TIP3 7465 TIP3 OH2 OT -0.834000 15.9994 0 + 46660 TIP3 7465 TIP3 H1 HT 0.417000 1.00800 0 + 46661 TIP3 7465 TIP3 H2 HT 0.417000 1.00800 0 + 46662 TIP3 7466 TIP3 OH2 OT -0.834000 15.9994 0 + 46663 TIP3 7466 TIP3 H1 HT 0.417000 1.00800 0 + 46664 TIP3 7466 TIP3 H2 HT 0.417000 1.00800 0 + 46665 TIP3 7467 TIP3 OH2 OT -0.834000 15.9994 0 + 46666 TIP3 7467 TIP3 H1 HT 0.417000 1.00800 0 + 46667 TIP3 7467 TIP3 H2 HT 0.417000 1.00800 0 + 46668 TIP3 7468 TIP3 OH2 OT -0.834000 15.9994 0 + 46669 TIP3 7468 TIP3 H1 HT 0.417000 1.00800 0 + 46670 TIP3 7468 TIP3 H2 HT 0.417000 1.00800 0 + 46671 TIP3 7469 TIP3 OH2 OT -0.834000 15.9994 0 + 46672 TIP3 7469 TIP3 H1 HT 0.417000 1.00800 0 + 46673 TIP3 7469 TIP3 H2 HT 0.417000 1.00800 0 + 46674 TIP3 7470 TIP3 OH2 OT -0.834000 15.9994 0 + 46675 TIP3 7470 TIP3 H1 HT 0.417000 1.00800 0 + 46676 TIP3 7470 TIP3 H2 HT 0.417000 1.00800 0 + 46677 TIP3 7471 TIP3 OH2 OT -0.834000 15.9994 0 + 46678 TIP3 7471 TIP3 H1 HT 0.417000 1.00800 0 + 46679 TIP3 7471 TIP3 H2 HT 0.417000 1.00800 0 + 46680 TIP3 7472 TIP3 OH2 OT -0.834000 15.9994 0 + 46681 TIP3 7472 TIP3 H1 HT 0.417000 1.00800 0 + 46682 TIP3 7472 TIP3 H2 HT 0.417000 1.00800 0 + 46683 TIP3 7473 TIP3 OH2 OT -0.834000 15.9994 0 + 46684 TIP3 7473 TIP3 H1 HT 0.417000 1.00800 0 + 46685 TIP3 7473 TIP3 H2 HT 0.417000 1.00800 0 + 46686 TIP3 7474 TIP3 OH2 OT -0.834000 15.9994 0 + 46687 TIP3 7474 TIP3 H1 HT 0.417000 1.00800 0 + 46688 TIP3 7474 TIP3 H2 HT 0.417000 1.00800 0 + 46689 TIP3 7475 TIP3 OH2 OT -0.834000 15.9994 0 + 46690 TIP3 7475 TIP3 H1 HT 0.417000 1.00800 0 + 46691 TIP3 7475 TIP3 H2 HT 0.417000 1.00800 0 + 46692 TIP3 7476 TIP3 OH2 OT -0.834000 15.9994 0 + 46693 TIP3 7476 TIP3 H1 HT 0.417000 1.00800 0 + 46694 TIP3 7476 TIP3 H2 HT 0.417000 1.00800 0 + 46695 TIP3 7477 TIP3 OH2 OT -0.834000 15.9994 0 + 46696 TIP3 7477 TIP3 H1 HT 0.417000 1.00800 0 + 46697 TIP3 7477 TIP3 H2 HT 0.417000 1.00800 0 + 46698 TIP3 7478 TIP3 OH2 OT -0.834000 15.9994 0 + 46699 TIP3 7478 TIP3 H1 HT 0.417000 1.00800 0 + 46700 TIP3 7478 TIP3 H2 HT 0.417000 1.00800 0 + 46701 TIP3 7479 TIP3 OH2 OT -0.834000 15.9994 0 + 46702 TIP3 7479 TIP3 H1 HT 0.417000 1.00800 0 + 46703 TIP3 7479 TIP3 H2 HT 0.417000 1.00800 0 + 46704 TIP3 7480 TIP3 OH2 OT -0.834000 15.9994 0 + 46705 TIP3 7480 TIP3 H1 HT 0.417000 1.00800 0 + 46706 TIP3 7480 TIP3 H2 HT 0.417000 1.00800 0 + 46707 TIP3 7481 TIP3 OH2 OT -0.834000 15.9994 0 + 46708 TIP3 7481 TIP3 H1 HT 0.417000 1.00800 0 + 46709 TIP3 7481 TIP3 H2 HT 0.417000 1.00800 0 + 46710 TIP3 7482 TIP3 OH2 OT -0.834000 15.9994 0 + 46711 TIP3 7482 TIP3 H1 HT 0.417000 1.00800 0 + 46712 TIP3 7482 TIP3 H2 HT 0.417000 1.00800 0 + 46713 TIP3 7483 TIP3 OH2 OT -0.834000 15.9994 0 + 46714 TIP3 7483 TIP3 H1 HT 0.417000 1.00800 0 + 46715 TIP3 7483 TIP3 H2 HT 0.417000 1.00800 0 + 46716 TIP3 7484 TIP3 OH2 OT -0.834000 15.9994 0 + 46717 TIP3 7484 TIP3 H1 HT 0.417000 1.00800 0 + 46718 TIP3 7484 TIP3 H2 HT 0.417000 1.00800 0 + 46719 TIP3 7485 TIP3 OH2 OT -0.834000 15.9994 0 + 46720 TIP3 7485 TIP3 H1 HT 0.417000 1.00800 0 + 46721 TIP3 7485 TIP3 H2 HT 0.417000 1.00800 0 + 46722 TIP3 7486 TIP3 OH2 OT -0.834000 15.9994 0 + 46723 TIP3 7486 TIP3 H1 HT 0.417000 1.00800 0 + 46724 TIP3 7486 TIP3 H2 HT 0.417000 1.00800 0 + 46725 TIP3 7487 TIP3 OH2 OT -0.834000 15.9994 0 + 46726 TIP3 7487 TIP3 H1 HT 0.417000 1.00800 0 + 46727 TIP3 7487 TIP3 H2 HT 0.417000 1.00800 0 + 46728 TIP3 7488 TIP3 OH2 OT -0.834000 15.9994 0 + 46729 TIP3 7488 TIP3 H1 HT 0.417000 1.00800 0 + 46730 TIP3 7488 TIP3 H2 HT 0.417000 1.00800 0 + 46731 TIP3 7489 TIP3 OH2 OT -0.834000 15.9994 0 + 46732 TIP3 7489 TIP3 H1 HT 0.417000 1.00800 0 + 46733 TIP3 7489 TIP3 H2 HT 0.417000 1.00800 0 + 46734 TIP3 7490 TIP3 OH2 OT -0.834000 15.9994 0 + 46735 TIP3 7490 TIP3 H1 HT 0.417000 1.00800 0 + 46736 TIP3 7490 TIP3 H2 HT 0.417000 1.00800 0 + 46737 TIP3 7491 TIP3 OH2 OT -0.834000 15.9994 0 + 46738 TIP3 7491 TIP3 H1 HT 0.417000 1.00800 0 + 46739 TIP3 7491 TIP3 H2 HT 0.417000 1.00800 0 + 46740 TIP3 7492 TIP3 OH2 OT -0.834000 15.9994 0 + 46741 TIP3 7492 TIP3 H1 HT 0.417000 1.00800 0 + 46742 TIP3 7492 TIP3 H2 HT 0.417000 1.00800 0 + 46743 TIP3 7493 TIP3 OH2 OT -0.834000 15.9994 0 + 46744 TIP3 7493 TIP3 H1 HT 0.417000 1.00800 0 + 46745 TIP3 7493 TIP3 H2 HT 0.417000 1.00800 0 + 46746 TIP3 7494 TIP3 OH2 OT -0.834000 15.9994 0 + 46747 TIP3 7494 TIP3 H1 HT 0.417000 1.00800 0 + 46748 TIP3 7494 TIP3 H2 HT 0.417000 1.00800 0 + 46749 TIP3 7495 TIP3 OH2 OT -0.834000 15.9994 0 + 46750 TIP3 7495 TIP3 H1 HT 0.417000 1.00800 0 + 46751 TIP3 7495 TIP3 H2 HT 0.417000 1.00800 0 + 46752 TIP3 7496 TIP3 OH2 OT -0.834000 15.9994 0 + 46753 TIP3 7496 TIP3 H1 HT 0.417000 1.00800 0 + 46754 TIP3 7496 TIP3 H2 HT 0.417000 1.00800 0 + 46755 TIP3 7497 TIP3 OH2 OT -0.834000 15.9994 0 + 46756 TIP3 7497 TIP3 H1 HT 0.417000 1.00800 0 + 46757 TIP3 7497 TIP3 H2 HT 0.417000 1.00800 0 + 46758 TIP3 7498 TIP3 OH2 OT -0.834000 15.9994 0 + 46759 TIP3 7498 TIP3 H1 HT 0.417000 1.00800 0 + 46760 TIP3 7498 TIP3 H2 HT 0.417000 1.00800 0 + 46761 TIP3 7499 TIP3 OH2 OT -0.834000 15.9994 0 + 46762 TIP3 7499 TIP3 H1 HT 0.417000 1.00800 0 + 46763 TIP3 7499 TIP3 H2 HT 0.417000 1.00800 0 + 46764 TIP3 7500 TIP3 OH2 OT -0.834000 15.9994 0 + 46765 TIP3 7500 TIP3 H1 HT 0.417000 1.00800 0 + 46766 TIP3 7500 TIP3 H2 HT 0.417000 1.00800 0 + 46767 TIP3 7501 TIP3 OH2 OT -0.834000 15.9994 0 + 46768 TIP3 7501 TIP3 H1 HT 0.417000 1.00800 0 + 46769 TIP3 7501 TIP3 H2 HT 0.417000 1.00800 0 + 46770 TIP3 7502 TIP3 OH2 OT -0.834000 15.9994 0 + 46771 TIP3 7502 TIP3 H1 HT 0.417000 1.00800 0 + 46772 TIP3 7502 TIP3 H2 HT 0.417000 1.00800 0 + 46773 TIP3 7503 TIP3 OH2 OT -0.834000 15.9994 0 + 46774 TIP3 7503 TIP3 H1 HT 0.417000 1.00800 0 + 46775 TIP3 7503 TIP3 H2 HT 0.417000 1.00800 0 + 46776 TIP3 7504 TIP3 OH2 OT -0.834000 15.9994 0 + 46777 TIP3 7504 TIP3 H1 HT 0.417000 1.00800 0 + 46778 TIP3 7504 TIP3 H2 HT 0.417000 1.00800 0 + 46779 TIP3 7505 TIP3 OH2 OT -0.834000 15.9994 0 + 46780 TIP3 7505 TIP3 H1 HT 0.417000 1.00800 0 + 46781 TIP3 7505 TIP3 H2 HT 0.417000 1.00800 0 + 46782 TIP3 7506 TIP3 OH2 OT -0.834000 15.9994 0 + 46783 TIP3 7506 TIP3 H1 HT 0.417000 1.00800 0 + 46784 TIP3 7506 TIP3 H2 HT 0.417000 1.00800 0 + 46785 TIP3 7507 TIP3 OH2 OT -0.834000 15.9994 0 + 46786 TIP3 7507 TIP3 H1 HT 0.417000 1.00800 0 + 46787 TIP3 7507 TIP3 H2 HT 0.417000 1.00800 0 + 46788 TIP3 7508 TIP3 OH2 OT -0.834000 15.9994 0 + 46789 TIP3 7508 TIP3 H1 HT 0.417000 1.00800 0 + 46790 TIP3 7508 TIP3 H2 HT 0.417000 1.00800 0 + 46791 TIP3 7509 TIP3 OH2 OT -0.834000 15.9994 0 + 46792 TIP3 7509 TIP3 H1 HT 0.417000 1.00800 0 + 46793 TIP3 7509 TIP3 H2 HT 0.417000 1.00800 0 + 46794 TIP3 7510 TIP3 OH2 OT -0.834000 15.9994 0 + 46795 TIP3 7510 TIP3 H1 HT 0.417000 1.00800 0 + 46796 TIP3 7510 TIP3 H2 HT 0.417000 1.00800 0 + 46797 TIP3 7511 TIP3 OH2 OT -0.834000 15.9994 0 + 46798 TIP3 7511 TIP3 H1 HT 0.417000 1.00800 0 + 46799 TIP3 7511 TIP3 H2 HT 0.417000 1.00800 0 + 46800 TIP3 7512 TIP3 OH2 OT -0.834000 15.9994 0 + 46801 TIP3 7512 TIP3 H1 HT 0.417000 1.00800 0 + 46802 TIP3 7512 TIP3 H2 HT 0.417000 1.00800 0 + 46803 TIP3 7513 TIP3 OH2 OT -0.834000 15.9994 0 + 46804 TIP3 7513 TIP3 H1 HT 0.417000 1.00800 0 + 46805 TIP3 7513 TIP3 H2 HT 0.417000 1.00800 0 + 46806 TIP3 7514 TIP3 OH2 OT -0.834000 15.9994 0 + 46807 TIP3 7514 TIP3 H1 HT 0.417000 1.00800 0 + 46808 TIP3 7514 TIP3 H2 HT 0.417000 1.00800 0 + 46809 TIP3 7515 TIP3 OH2 OT -0.834000 15.9994 0 + 46810 TIP3 7515 TIP3 H1 HT 0.417000 1.00800 0 + 46811 TIP3 7515 TIP3 H2 HT 0.417000 1.00800 0 + 46812 TIP3 7516 TIP3 OH2 OT -0.834000 15.9994 0 + 46813 TIP3 7516 TIP3 H1 HT 0.417000 1.00800 0 + 46814 TIP3 7516 TIP3 H2 HT 0.417000 1.00800 0 + 46815 TIP3 7517 TIP3 OH2 OT -0.834000 15.9994 0 + 46816 TIP3 7517 TIP3 H1 HT 0.417000 1.00800 0 + 46817 TIP3 7517 TIP3 H2 HT 0.417000 1.00800 0 + 46818 TIP3 7518 TIP3 OH2 OT -0.834000 15.9994 0 + 46819 TIP3 7518 TIP3 H1 HT 0.417000 1.00800 0 + 46820 TIP3 7518 TIP3 H2 HT 0.417000 1.00800 0 + 46821 TIP3 7519 TIP3 OH2 OT -0.834000 15.9994 0 + 46822 TIP3 7519 TIP3 H1 HT 0.417000 1.00800 0 + 46823 TIP3 7519 TIP3 H2 HT 0.417000 1.00800 0 + 46824 TIP3 7520 TIP3 OH2 OT -0.834000 15.9994 0 + 46825 TIP3 7520 TIP3 H1 HT 0.417000 1.00800 0 + 46826 TIP3 7520 TIP3 H2 HT 0.417000 1.00800 0 + 46827 TIP3 7521 TIP3 OH2 OT -0.834000 15.9994 0 + 46828 TIP3 7521 TIP3 H1 HT 0.417000 1.00800 0 + 46829 TIP3 7521 TIP3 H2 HT 0.417000 1.00800 0 + 46830 TIP3 7522 TIP3 OH2 OT -0.834000 15.9994 0 + 46831 TIP3 7522 TIP3 H1 HT 0.417000 1.00800 0 + 46832 TIP3 7522 TIP3 H2 HT 0.417000 1.00800 0 + 46833 TIP3 7523 TIP3 OH2 OT -0.834000 15.9994 0 + 46834 TIP3 7523 TIP3 H1 HT 0.417000 1.00800 0 + 46835 TIP3 7523 TIP3 H2 HT 0.417000 1.00800 0 + 46836 TIP3 7524 TIP3 OH2 OT -0.834000 15.9994 0 + 46837 TIP3 7524 TIP3 H1 HT 0.417000 1.00800 0 + 46838 TIP3 7524 TIP3 H2 HT 0.417000 1.00800 0 + 46839 TIP3 7525 TIP3 OH2 OT -0.834000 15.9994 0 + 46840 TIP3 7525 TIP3 H1 HT 0.417000 1.00800 0 + 46841 TIP3 7525 TIP3 H2 HT 0.417000 1.00800 0 + 46842 TIP3 7526 TIP3 OH2 OT -0.834000 15.9994 0 + 46843 TIP3 7526 TIP3 H1 HT 0.417000 1.00800 0 + 46844 TIP3 7526 TIP3 H2 HT 0.417000 1.00800 0 + 46845 TIP3 7527 TIP3 OH2 OT -0.834000 15.9994 0 + 46846 TIP3 7527 TIP3 H1 HT 0.417000 1.00800 0 + 46847 TIP3 7527 TIP3 H2 HT 0.417000 1.00800 0 + 46848 TIP3 7528 TIP3 OH2 OT -0.834000 15.9994 0 + 46849 TIP3 7528 TIP3 H1 HT 0.417000 1.00800 0 + 46850 TIP3 7528 TIP3 H2 HT 0.417000 1.00800 0 + 46851 TIP3 7529 TIP3 OH2 OT -0.834000 15.9994 0 + 46852 TIP3 7529 TIP3 H1 HT 0.417000 1.00800 0 + 46853 TIP3 7529 TIP3 H2 HT 0.417000 1.00800 0 + 46854 TIP3 7530 TIP3 OH2 OT -0.834000 15.9994 0 + 46855 TIP3 7530 TIP3 H1 HT 0.417000 1.00800 0 + 46856 TIP3 7530 TIP3 H2 HT 0.417000 1.00800 0 + 46857 TIP3 7531 TIP3 OH2 OT -0.834000 15.9994 0 + 46858 TIP3 7531 TIP3 H1 HT 0.417000 1.00800 0 + 46859 TIP3 7531 TIP3 H2 HT 0.417000 1.00800 0 + 46860 TIP3 7532 TIP3 OH2 OT -0.834000 15.9994 0 + 46861 TIP3 7532 TIP3 H1 HT 0.417000 1.00800 0 + 46862 TIP3 7532 TIP3 H2 HT 0.417000 1.00800 0 + 46863 TIP3 7533 TIP3 OH2 OT -0.834000 15.9994 0 + 46864 TIP3 7533 TIP3 H1 HT 0.417000 1.00800 0 + 46865 TIP3 7533 TIP3 H2 HT 0.417000 1.00800 0 + 46866 TIP3 7534 TIP3 OH2 OT -0.834000 15.9994 0 + 46867 TIP3 7534 TIP3 H1 HT 0.417000 1.00800 0 + 46868 TIP3 7534 TIP3 H2 HT 0.417000 1.00800 0 + 46869 TIP3 7535 TIP3 OH2 OT -0.834000 15.9994 0 + 46870 TIP3 7535 TIP3 H1 HT 0.417000 1.00800 0 + 46871 TIP3 7535 TIP3 H2 HT 0.417000 1.00800 0 + 46872 TIP3 7536 TIP3 OH2 OT -0.834000 15.9994 0 + 46873 TIP3 7536 TIP3 H1 HT 0.417000 1.00800 0 + 46874 TIP3 7536 TIP3 H2 HT 0.417000 1.00800 0 + 46875 TIP3 7537 TIP3 OH2 OT -0.834000 15.9994 0 + 46876 TIP3 7537 TIP3 H1 HT 0.417000 1.00800 0 + 46877 TIP3 7537 TIP3 H2 HT 0.417000 1.00800 0 + 46878 TIP3 7538 TIP3 OH2 OT -0.834000 15.9994 0 + 46879 TIP3 7538 TIP3 H1 HT 0.417000 1.00800 0 + 46880 TIP3 7538 TIP3 H2 HT 0.417000 1.00800 0 + 46881 TIP3 7539 TIP3 OH2 OT -0.834000 15.9994 0 + 46882 TIP3 7539 TIP3 H1 HT 0.417000 1.00800 0 + 46883 TIP3 7539 TIP3 H2 HT 0.417000 1.00800 0 + 46884 TIP3 7540 TIP3 OH2 OT -0.834000 15.9994 0 + 46885 TIP3 7540 TIP3 H1 HT 0.417000 1.00800 0 + 46886 TIP3 7540 TIP3 H2 HT 0.417000 1.00800 0 + 46887 TIP3 7541 TIP3 OH2 OT -0.834000 15.9994 0 + 46888 TIP3 7541 TIP3 H1 HT 0.417000 1.00800 0 + 46889 TIP3 7541 TIP3 H2 HT 0.417000 1.00800 0 + 46890 TIP3 7542 TIP3 OH2 OT -0.834000 15.9994 0 + 46891 TIP3 7542 TIP3 H1 HT 0.417000 1.00800 0 + 46892 TIP3 7542 TIP3 H2 HT 0.417000 1.00800 0 + 46893 TIP3 7543 TIP3 OH2 OT -0.834000 15.9994 0 + 46894 TIP3 7543 TIP3 H1 HT 0.417000 1.00800 0 + 46895 TIP3 7543 TIP3 H2 HT 0.417000 1.00800 0 + 46896 TIP3 7544 TIP3 OH2 OT -0.834000 15.9994 0 + 46897 TIP3 7544 TIP3 H1 HT 0.417000 1.00800 0 + 46898 TIP3 7544 TIP3 H2 HT 0.417000 1.00800 0 + 46899 TIP3 7545 TIP3 OH2 OT -0.834000 15.9994 0 + 46900 TIP3 7545 TIP3 H1 HT 0.417000 1.00800 0 + 46901 TIP3 7545 TIP3 H2 HT 0.417000 1.00800 0 + 46902 TIP3 7546 TIP3 OH2 OT -0.834000 15.9994 0 + 46903 TIP3 7546 TIP3 H1 HT 0.417000 1.00800 0 + 46904 TIP3 7546 TIP3 H2 HT 0.417000 1.00800 0 + 46905 TIP3 7547 TIP3 OH2 OT -0.834000 15.9994 0 + 46906 TIP3 7547 TIP3 H1 HT 0.417000 1.00800 0 + 46907 TIP3 7547 TIP3 H2 HT 0.417000 1.00800 0 + 46908 TIP3 7548 TIP3 OH2 OT -0.834000 15.9994 0 + 46909 TIP3 7548 TIP3 H1 HT 0.417000 1.00800 0 + 46910 TIP3 7548 TIP3 H2 HT 0.417000 1.00800 0 + 46911 TIP3 7549 TIP3 OH2 OT -0.834000 15.9994 0 + 46912 TIP3 7549 TIP3 H1 HT 0.417000 1.00800 0 + 46913 TIP3 7549 TIP3 H2 HT 0.417000 1.00800 0 + 46914 TIP3 7550 TIP3 OH2 OT -0.834000 15.9994 0 + 46915 TIP3 7550 TIP3 H1 HT 0.417000 1.00800 0 + 46916 TIP3 7550 TIP3 H2 HT 0.417000 1.00800 0 + 46917 TIP3 7551 TIP3 OH2 OT -0.834000 15.9994 0 + 46918 TIP3 7551 TIP3 H1 HT 0.417000 1.00800 0 + 46919 TIP3 7551 TIP3 H2 HT 0.417000 1.00800 0 + 46920 TIP3 7552 TIP3 OH2 OT -0.834000 15.9994 0 + 46921 TIP3 7552 TIP3 H1 HT 0.417000 1.00800 0 + 46922 TIP3 7552 TIP3 H2 HT 0.417000 1.00800 0 + 46923 TIP3 7553 TIP3 OH2 OT -0.834000 15.9994 0 + 46924 TIP3 7553 TIP3 H1 HT 0.417000 1.00800 0 + 46925 TIP3 7553 TIP3 H2 HT 0.417000 1.00800 0 + 46926 TIP3 7554 TIP3 OH2 OT -0.834000 15.9994 0 + 46927 TIP3 7554 TIP3 H1 HT 0.417000 1.00800 0 + 46928 TIP3 7554 TIP3 H2 HT 0.417000 1.00800 0 + 46929 TIP3 7555 TIP3 OH2 OT -0.834000 15.9994 0 + 46930 TIP3 7555 TIP3 H1 HT 0.417000 1.00800 0 + 46931 TIP3 7555 TIP3 H2 HT 0.417000 1.00800 0 + 46932 TIP3 7556 TIP3 OH2 OT -0.834000 15.9994 0 + 46933 TIP3 7556 TIP3 H1 HT 0.417000 1.00800 0 + 46934 TIP3 7556 TIP3 H2 HT 0.417000 1.00800 0 + 46935 TIP3 7557 TIP3 OH2 OT -0.834000 15.9994 0 + 46936 TIP3 7557 TIP3 H1 HT 0.417000 1.00800 0 + 46937 TIP3 7557 TIP3 H2 HT 0.417000 1.00800 0 + 46938 TIP3 7558 TIP3 OH2 OT -0.834000 15.9994 0 + 46939 TIP3 7558 TIP3 H1 HT 0.417000 1.00800 0 + 46940 TIP3 7558 TIP3 H2 HT 0.417000 1.00800 0 + 46941 TIP3 7559 TIP3 OH2 OT -0.834000 15.9994 0 + 46942 TIP3 7559 TIP3 H1 HT 0.417000 1.00800 0 + 46943 TIP3 7559 TIP3 H2 HT 0.417000 1.00800 0 + 46944 TIP3 7560 TIP3 OH2 OT -0.834000 15.9994 0 + 46945 TIP3 7560 TIP3 H1 HT 0.417000 1.00800 0 + 46946 TIP3 7560 TIP3 H2 HT 0.417000 1.00800 0 + 46947 TIP3 7561 TIP3 OH2 OT -0.834000 15.9994 0 + 46948 TIP3 7561 TIP3 H1 HT 0.417000 1.00800 0 + 46949 TIP3 7561 TIP3 H2 HT 0.417000 1.00800 0 + 46950 TIP3 7562 TIP3 OH2 OT -0.834000 15.9994 0 + 46951 TIP3 7562 TIP3 H1 HT 0.417000 1.00800 0 + 46952 TIP3 7562 TIP3 H2 HT 0.417000 1.00800 0 + 46953 TIP3 7563 TIP3 OH2 OT -0.834000 15.9994 0 + 46954 TIP3 7563 TIP3 H1 HT 0.417000 1.00800 0 + 46955 TIP3 7563 TIP3 H2 HT 0.417000 1.00800 0 + 46956 TIP3 7564 TIP3 OH2 OT -0.834000 15.9994 0 + 46957 TIP3 7564 TIP3 H1 HT 0.417000 1.00800 0 + 46958 TIP3 7564 TIP3 H2 HT 0.417000 1.00800 0 + 46959 TIP3 7565 TIP3 OH2 OT -0.834000 15.9994 0 + 46960 TIP3 7565 TIP3 H1 HT 0.417000 1.00800 0 + 46961 TIP3 7565 TIP3 H2 HT 0.417000 1.00800 0 + 46962 TIP3 7566 TIP3 OH2 OT -0.834000 15.9994 0 + 46963 TIP3 7566 TIP3 H1 HT 0.417000 1.00800 0 + 46964 TIP3 7566 TIP3 H2 HT 0.417000 1.00800 0 + 46965 TIP3 7567 TIP3 OH2 OT -0.834000 15.9994 0 + 46966 TIP3 7567 TIP3 H1 HT 0.417000 1.00800 0 + 46967 TIP3 7567 TIP3 H2 HT 0.417000 1.00800 0 + 46968 TIP3 7568 TIP3 OH2 OT -0.834000 15.9994 0 + 46969 TIP3 7568 TIP3 H1 HT 0.417000 1.00800 0 + 46970 TIP3 7568 TIP3 H2 HT 0.417000 1.00800 0 + 46971 TIP3 7569 TIP3 OH2 OT -0.834000 15.9994 0 + 46972 TIP3 7569 TIP3 H1 HT 0.417000 1.00800 0 + 46973 TIP3 7569 TIP3 H2 HT 0.417000 1.00800 0 + 46974 TIP3 7570 TIP3 OH2 OT -0.834000 15.9994 0 + 46975 TIP3 7570 TIP3 H1 HT 0.417000 1.00800 0 + 46976 TIP3 7570 TIP3 H2 HT 0.417000 1.00800 0 + 46977 TIP3 7571 TIP3 OH2 OT -0.834000 15.9994 0 + 46978 TIP3 7571 TIP3 H1 HT 0.417000 1.00800 0 + 46979 TIP3 7571 TIP3 H2 HT 0.417000 1.00800 0 + 46980 TIP3 7572 TIP3 OH2 OT -0.834000 15.9994 0 + 46981 TIP3 7572 TIP3 H1 HT 0.417000 1.00800 0 + 46982 TIP3 7572 TIP3 H2 HT 0.417000 1.00800 0 + 46983 TIP3 7573 TIP3 OH2 OT -0.834000 15.9994 0 + 46984 TIP3 7573 TIP3 H1 HT 0.417000 1.00800 0 + 46985 TIP3 7573 TIP3 H2 HT 0.417000 1.00800 0 + 46986 TIP3 7574 TIP3 OH2 OT -0.834000 15.9994 0 + 46987 TIP3 7574 TIP3 H1 HT 0.417000 1.00800 0 + 46988 TIP3 7574 TIP3 H2 HT 0.417000 1.00800 0 + 46989 TIP3 7575 TIP3 OH2 OT -0.834000 15.9994 0 + 46990 TIP3 7575 TIP3 H1 HT 0.417000 1.00800 0 + 46991 TIP3 7575 TIP3 H2 HT 0.417000 1.00800 0 + 46992 TIP3 7576 TIP3 OH2 OT -0.834000 15.9994 0 + 46993 TIP3 7576 TIP3 H1 HT 0.417000 1.00800 0 + 46994 TIP3 7576 TIP3 H2 HT 0.417000 1.00800 0 + 46995 TIP3 7577 TIP3 OH2 OT -0.834000 15.9994 0 + 46996 TIP3 7577 TIP3 H1 HT 0.417000 1.00800 0 + 46997 TIP3 7577 TIP3 H2 HT 0.417000 1.00800 0 + 46998 TIP3 7578 TIP3 OH2 OT -0.834000 15.9994 0 + 46999 TIP3 7578 TIP3 H1 HT 0.417000 1.00800 0 + 47000 TIP3 7578 TIP3 H2 HT 0.417000 1.00800 0 + 47001 TIP3 7579 TIP3 OH2 OT -0.834000 15.9994 0 + 47002 TIP3 7579 TIP3 H1 HT 0.417000 1.00800 0 + 47003 TIP3 7579 TIP3 H2 HT 0.417000 1.00800 0 + 47004 TIP3 7580 TIP3 OH2 OT -0.834000 15.9994 0 + 47005 TIP3 7580 TIP3 H1 HT 0.417000 1.00800 0 + 47006 TIP3 7580 TIP3 H2 HT 0.417000 1.00800 0 + 47007 TIP3 7581 TIP3 OH2 OT -0.834000 15.9994 0 + 47008 TIP3 7581 TIP3 H1 HT 0.417000 1.00800 0 + 47009 TIP3 7581 TIP3 H2 HT 0.417000 1.00800 0 + 47010 TIP3 7582 TIP3 OH2 OT -0.834000 15.9994 0 + 47011 TIP3 7582 TIP3 H1 HT 0.417000 1.00800 0 + 47012 TIP3 7582 TIP3 H2 HT 0.417000 1.00800 0 + 47013 TIP3 7583 TIP3 OH2 OT -0.834000 15.9994 0 + 47014 TIP3 7583 TIP3 H1 HT 0.417000 1.00800 0 + 47015 TIP3 7583 TIP3 H2 HT 0.417000 1.00800 0 + 47016 TIP3 7584 TIP3 OH2 OT -0.834000 15.9994 0 + 47017 TIP3 7584 TIP3 H1 HT 0.417000 1.00800 0 + 47018 TIP3 7584 TIP3 H2 HT 0.417000 1.00800 0 + 47019 TIP3 7585 TIP3 OH2 OT -0.834000 15.9994 0 + 47020 TIP3 7585 TIP3 H1 HT 0.417000 1.00800 0 + 47021 TIP3 7585 TIP3 H2 HT 0.417000 1.00800 0 + 47022 TIP3 7586 TIP3 OH2 OT -0.834000 15.9994 0 + 47023 TIP3 7586 TIP3 H1 HT 0.417000 1.00800 0 + 47024 TIP3 7586 TIP3 H2 HT 0.417000 1.00800 0 + 47025 TIP3 7587 TIP3 OH2 OT -0.834000 15.9994 0 + 47026 TIP3 7587 TIP3 H1 HT 0.417000 1.00800 0 + 47027 TIP3 7587 TIP3 H2 HT 0.417000 1.00800 0 + 47028 TIP3 7588 TIP3 OH2 OT -0.834000 15.9994 0 + 47029 TIP3 7588 TIP3 H1 HT 0.417000 1.00800 0 + 47030 TIP3 7588 TIP3 H2 HT 0.417000 1.00800 0 + 47031 TIP3 7589 TIP3 OH2 OT -0.834000 15.9994 0 + 47032 TIP3 7589 TIP3 H1 HT 0.417000 1.00800 0 + 47033 TIP3 7589 TIP3 H2 HT 0.417000 1.00800 0 + 47034 TIP3 7590 TIP3 OH2 OT -0.834000 15.9994 0 + 47035 TIP3 7590 TIP3 H1 HT 0.417000 1.00800 0 + 47036 TIP3 7590 TIP3 H2 HT 0.417000 1.00800 0 + 47037 TIP3 7591 TIP3 OH2 OT -0.834000 15.9994 0 + 47038 TIP3 7591 TIP3 H1 HT 0.417000 1.00800 0 + 47039 TIP3 7591 TIP3 H2 HT 0.417000 1.00800 0 + 47040 TIP3 7592 TIP3 OH2 OT -0.834000 15.9994 0 + 47041 TIP3 7592 TIP3 H1 HT 0.417000 1.00800 0 + 47042 TIP3 7592 TIP3 H2 HT 0.417000 1.00800 0 + 47043 TIP3 7593 TIP3 OH2 OT -0.834000 15.9994 0 + 47044 TIP3 7593 TIP3 H1 HT 0.417000 1.00800 0 + 47045 TIP3 7593 TIP3 H2 HT 0.417000 1.00800 0 + 47046 TIP3 7594 TIP3 OH2 OT -0.834000 15.9994 0 + 47047 TIP3 7594 TIP3 H1 HT 0.417000 1.00800 0 + 47048 TIP3 7594 TIP3 H2 HT 0.417000 1.00800 0 + 47049 TIP3 7595 TIP3 OH2 OT -0.834000 15.9994 0 + 47050 TIP3 7595 TIP3 H1 HT 0.417000 1.00800 0 + 47051 TIP3 7595 TIP3 H2 HT 0.417000 1.00800 0 + 47052 TIP3 7596 TIP3 OH2 OT -0.834000 15.9994 0 + 47053 TIP3 7596 TIP3 H1 HT 0.417000 1.00800 0 + 47054 TIP3 7596 TIP3 H2 HT 0.417000 1.00800 0 + 47055 TIP3 7597 TIP3 OH2 OT -0.834000 15.9994 0 + 47056 TIP3 7597 TIP3 H1 HT 0.417000 1.00800 0 + 47057 TIP3 7597 TIP3 H2 HT 0.417000 1.00800 0 + 47058 TIP3 7598 TIP3 OH2 OT -0.834000 15.9994 0 + 47059 TIP3 7598 TIP3 H1 HT 0.417000 1.00800 0 + 47060 TIP3 7598 TIP3 H2 HT 0.417000 1.00800 0 + 47061 TIP3 7599 TIP3 OH2 OT -0.834000 15.9994 0 + 47062 TIP3 7599 TIP3 H1 HT 0.417000 1.00800 0 + 47063 TIP3 7599 TIP3 H2 HT 0.417000 1.00800 0 + 47064 TIP3 7600 TIP3 OH2 OT -0.834000 15.9994 0 + 47065 TIP3 7600 TIP3 H1 HT 0.417000 1.00800 0 + 47066 TIP3 7600 TIP3 H2 HT 0.417000 1.00800 0 + 47067 TIP3 7601 TIP3 OH2 OT -0.834000 15.9994 0 + 47068 TIP3 7601 TIP3 H1 HT 0.417000 1.00800 0 + 47069 TIP3 7601 TIP3 H2 HT 0.417000 1.00800 0 + 47070 TIP3 7602 TIP3 OH2 OT -0.834000 15.9994 0 + 47071 TIP3 7602 TIP3 H1 HT 0.417000 1.00800 0 + 47072 TIP3 7602 TIP3 H2 HT 0.417000 1.00800 0 + 47073 TIP3 7603 TIP3 OH2 OT -0.834000 15.9994 0 + 47074 TIP3 7603 TIP3 H1 HT 0.417000 1.00800 0 + 47075 TIP3 7603 TIP3 H2 HT 0.417000 1.00800 0 + 47076 TIP3 7604 TIP3 OH2 OT -0.834000 15.9994 0 + 47077 TIP3 7604 TIP3 H1 HT 0.417000 1.00800 0 + 47078 TIP3 7604 TIP3 H2 HT 0.417000 1.00800 0 + 47079 TIP3 7605 TIP3 OH2 OT -0.834000 15.9994 0 + 47080 TIP3 7605 TIP3 H1 HT 0.417000 1.00800 0 + 47081 TIP3 7605 TIP3 H2 HT 0.417000 1.00800 0 + 47082 TIP3 7606 TIP3 OH2 OT -0.834000 15.9994 0 + 47083 TIP3 7606 TIP3 H1 HT 0.417000 1.00800 0 + 47084 TIP3 7606 TIP3 H2 HT 0.417000 1.00800 0 + 47085 TIP3 7607 TIP3 OH2 OT -0.834000 15.9994 0 + 47086 TIP3 7607 TIP3 H1 HT 0.417000 1.00800 0 + 47087 TIP3 7607 TIP3 H2 HT 0.417000 1.00800 0 + 47088 TIP3 7608 TIP3 OH2 OT -0.834000 15.9994 0 + 47089 TIP3 7608 TIP3 H1 HT 0.417000 1.00800 0 + 47090 TIP3 7608 TIP3 H2 HT 0.417000 1.00800 0 + 47091 TIP3 7609 TIP3 OH2 OT -0.834000 15.9994 0 + 47092 TIP3 7609 TIP3 H1 HT 0.417000 1.00800 0 + 47093 TIP3 7609 TIP3 H2 HT 0.417000 1.00800 0 + 47094 TIP3 7610 TIP3 OH2 OT -0.834000 15.9994 0 + 47095 TIP3 7610 TIP3 H1 HT 0.417000 1.00800 0 + 47096 TIP3 7610 TIP3 H2 HT 0.417000 1.00800 0 + 47097 TIP3 7611 TIP3 OH2 OT -0.834000 15.9994 0 + 47098 TIP3 7611 TIP3 H1 HT 0.417000 1.00800 0 + 47099 TIP3 7611 TIP3 H2 HT 0.417000 1.00800 0 + 47100 TIP3 7612 TIP3 OH2 OT -0.834000 15.9994 0 + 47101 TIP3 7612 TIP3 H1 HT 0.417000 1.00800 0 + 47102 TIP3 7612 TIP3 H2 HT 0.417000 1.00800 0 + 47103 TIP3 7613 TIP3 OH2 OT -0.834000 15.9994 0 + 47104 TIP3 7613 TIP3 H1 HT 0.417000 1.00800 0 + 47105 TIP3 7613 TIP3 H2 HT 0.417000 1.00800 0 + 47106 TIP3 7614 TIP3 OH2 OT -0.834000 15.9994 0 + 47107 TIP3 7614 TIP3 H1 HT 0.417000 1.00800 0 + 47108 TIP3 7614 TIP3 H2 HT 0.417000 1.00800 0 + 47109 TIP3 7615 TIP3 OH2 OT -0.834000 15.9994 0 + 47110 TIP3 7615 TIP3 H1 HT 0.417000 1.00800 0 + 47111 TIP3 7615 TIP3 H2 HT 0.417000 1.00800 0 + 47112 TIP3 7616 TIP3 OH2 OT -0.834000 15.9994 0 + 47113 TIP3 7616 TIP3 H1 HT 0.417000 1.00800 0 + 47114 TIP3 7616 TIP3 H2 HT 0.417000 1.00800 0 + 47115 TIP3 7617 TIP3 OH2 OT -0.834000 15.9994 0 + 47116 TIP3 7617 TIP3 H1 HT 0.417000 1.00800 0 + 47117 TIP3 7617 TIP3 H2 HT 0.417000 1.00800 0 + 47118 TIP3 7618 TIP3 OH2 OT -0.834000 15.9994 0 + 47119 TIP3 7618 TIP3 H1 HT 0.417000 1.00800 0 + 47120 TIP3 7618 TIP3 H2 HT 0.417000 1.00800 0 + 47121 TIP3 7619 TIP3 OH2 OT -0.834000 15.9994 0 + 47122 TIP3 7619 TIP3 H1 HT 0.417000 1.00800 0 + 47123 TIP3 7619 TIP3 H2 HT 0.417000 1.00800 0 + 47124 TIP3 7620 TIP3 OH2 OT -0.834000 15.9994 0 + 47125 TIP3 7620 TIP3 H1 HT 0.417000 1.00800 0 + 47126 TIP3 7620 TIP3 H2 HT 0.417000 1.00800 0 + 47127 TIP3 7621 TIP3 OH2 OT -0.834000 15.9994 0 + 47128 TIP3 7621 TIP3 H1 HT 0.417000 1.00800 0 + 47129 TIP3 7621 TIP3 H2 HT 0.417000 1.00800 0 + 47130 TIP3 7622 TIP3 OH2 OT -0.834000 15.9994 0 + 47131 TIP3 7622 TIP3 H1 HT 0.417000 1.00800 0 + 47132 TIP3 7622 TIP3 H2 HT 0.417000 1.00800 0 + 47133 TIP3 7623 TIP3 OH2 OT -0.834000 15.9994 0 + 47134 TIP3 7623 TIP3 H1 HT 0.417000 1.00800 0 + 47135 TIP3 7623 TIP3 H2 HT 0.417000 1.00800 0 + 47136 TIP3 7624 TIP3 OH2 OT -0.834000 15.9994 0 + 47137 TIP3 7624 TIP3 H1 HT 0.417000 1.00800 0 + 47138 TIP3 7624 TIP3 H2 HT 0.417000 1.00800 0 + 47139 TIP3 7625 TIP3 OH2 OT -0.834000 15.9994 0 + 47140 TIP3 7625 TIP3 H1 HT 0.417000 1.00800 0 + 47141 TIP3 7625 TIP3 H2 HT 0.417000 1.00800 0 + 47142 TIP3 7626 TIP3 OH2 OT -0.834000 15.9994 0 + 47143 TIP3 7626 TIP3 H1 HT 0.417000 1.00800 0 + 47144 TIP3 7626 TIP3 H2 HT 0.417000 1.00800 0 + 47145 TIP3 7627 TIP3 OH2 OT -0.834000 15.9994 0 + 47146 TIP3 7627 TIP3 H1 HT 0.417000 1.00800 0 + 47147 TIP3 7627 TIP3 H2 HT 0.417000 1.00800 0 + 47148 TIP3 7628 TIP3 OH2 OT -0.834000 15.9994 0 + 47149 TIP3 7628 TIP3 H1 HT 0.417000 1.00800 0 + 47150 TIP3 7628 TIP3 H2 HT 0.417000 1.00800 0 + 47151 TIP3 7629 TIP3 OH2 OT -0.834000 15.9994 0 + 47152 TIP3 7629 TIP3 H1 HT 0.417000 1.00800 0 + 47153 TIP3 7629 TIP3 H2 HT 0.417000 1.00800 0 + 47154 TIP3 7630 TIP3 OH2 OT -0.834000 15.9994 0 + 47155 TIP3 7630 TIP3 H1 HT 0.417000 1.00800 0 + 47156 TIP3 7630 TIP3 H2 HT 0.417000 1.00800 0 + 47157 TIP3 7631 TIP3 OH2 OT -0.834000 15.9994 0 + 47158 TIP3 7631 TIP3 H1 HT 0.417000 1.00800 0 + 47159 TIP3 7631 TIP3 H2 HT 0.417000 1.00800 0 + 47160 TIP3 7632 TIP3 OH2 OT -0.834000 15.9994 0 + 47161 TIP3 7632 TIP3 H1 HT 0.417000 1.00800 0 + 47162 TIP3 7632 TIP3 H2 HT 0.417000 1.00800 0 + 47163 TIP3 7633 TIP3 OH2 OT -0.834000 15.9994 0 + 47164 TIP3 7633 TIP3 H1 HT 0.417000 1.00800 0 + 47165 TIP3 7633 TIP3 H2 HT 0.417000 1.00800 0 + 47166 TIP3 7634 TIP3 OH2 OT -0.834000 15.9994 0 + 47167 TIP3 7634 TIP3 H1 HT 0.417000 1.00800 0 + 47168 TIP3 7634 TIP3 H2 HT 0.417000 1.00800 0 + 47169 TIP3 7635 TIP3 OH2 OT -0.834000 15.9994 0 + 47170 TIP3 7635 TIP3 H1 HT 0.417000 1.00800 0 + 47171 TIP3 7635 TIP3 H2 HT 0.417000 1.00800 0 + 47172 TIP3 7636 TIP3 OH2 OT -0.834000 15.9994 0 + 47173 TIP3 7636 TIP3 H1 HT 0.417000 1.00800 0 + 47174 TIP3 7636 TIP3 H2 HT 0.417000 1.00800 0 + 47175 TIP3 7637 TIP3 OH2 OT -0.834000 15.9994 0 + 47176 TIP3 7637 TIP3 H1 HT 0.417000 1.00800 0 + 47177 TIP3 7637 TIP3 H2 HT 0.417000 1.00800 0 + 47178 TIP3 7638 TIP3 OH2 OT -0.834000 15.9994 0 + 47179 TIP3 7638 TIP3 H1 HT 0.417000 1.00800 0 + 47180 TIP3 7638 TIP3 H2 HT 0.417000 1.00800 0 + 47181 TIP3 7639 TIP3 OH2 OT -0.834000 15.9994 0 + 47182 TIP3 7639 TIP3 H1 HT 0.417000 1.00800 0 + 47183 TIP3 7639 TIP3 H2 HT 0.417000 1.00800 0 + 47184 TIP3 7640 TIP3 OH2 OT -0.834000 15.9994 0 + 47185 TIP3 7640 TIP3 H1 HT 0.417000 1.00800 0 + 47186 TIP3 7640 TIP3 H2 HT 0.417000 1.00800 0 + 47187 TIP3 7641 TIP3 OH2 OT -0.834000 15.9994 0 + 47188 TIP3 7641 TIP3 H1 HT 0.417000 1.00800 0 + 47189 TIP3 7641 TIP3 H2 HT 0.417000 1.00800 0 + 47190 TIP3 7642 TIP3 OH2 OT -0.834000 15.9994 0 + 47191 TIP3 7642 TIP3 H1 HT 0.417000 1.00800 0 + 47192 TIP3 7642 TIP3 H2 HT 0.417000 1.00800 0 + 47193 TIP3 7643 TIP3 OH2 OT -0.834000 15.9994 0 + 47194 TIP3 7643 TIP3 H1 HT 0.417000 1.00800 0 + 47195 TIP3 7643 TIP3 H2 HT 0.417000 1.00800 0 + 47196 TIP3 7644 TIP3 OH2 OT -0.834000 15.9994 0 + 47197 TIP3 7644 TIP3 H1 HT 0.417000 1.00800 0 + 47198 TIP3 7644 TIP3 H2 HT 0.417000 1.00800 0 + 47199 TIP3 7645 TIP3 OH2 OT -0.834000 15.9994 0 + 47200 TIP3 7645 TIP3 H1 HT 0.417000 1.00800 0 + 47201 TIP3 7645 TIP3 H2 HT 0.417000 1.00800 0 + 47202 TIP3 7646 TIP3 OH2 OT -0.834000 15.9994 0 + 47203 TIP3 7646 TIP3 H1 HT 0.417000 1.00800 0 + 47204 TIP3 7646 TIP3 H2 HT 0.417000 1.00800 0 + 47205 TIP3 7647 TIP3 OH2 OT -0.834000 15.9994 0 + 47206 TIP3 7647 TIP3 H1 HT 0.417000 1.00800 0 + 47207 TIP3 7647 TIP3 H2 HT 0.417000 1.00800 0 + 47208 TIP3 7648 TIP3 OH2 OT -0.834000 15.9994 0 + 47209 TIP3 7648 TIP3 H1 HT 0.417000 1.00800 0 + 47210 TIP3 7648 TIP3 H2 HT 0.417000 1.00800 0 + 47211 TIP3 7649 TIP3 OH2 OT -0.834000 15.9994 0 + 47212 TIP3 7649 TIP3 H1 HT 0.417000 1.00800 0 + 47213 TIP3 7649 TIP3 H2 HT 0.417000 1.00800 0 + 47214 TIP3 7650 TIP3 OH2 OT -0.834000 15.9994 0 + 47215 TIP3 7650 TIP3 H1 HT 0.417000 1.00800 0 + 47216 TIP3 7650 TIP3 H2 HT 0.417000 1.00800 0 + 47217 TIP3 7651 TIP3 OH2 OT -0.834000 15.9994 0 + 47218 TIP3 7651 TIP3 H1 HT 0.417000 1.00800 0 + 47219 TIP3 7651 TIP3 H2 HT 0.417000 1.00800 0 + 47220 TIP3 7652 TIP3 OH2 OT -0.834000 15.9994 0 + 47221 TIP3 7652 TIP3 H1 HT 0.417000 1.00800 0 + 47222 TIP3 7652 TIP3 H2 HT 0.417000 1.00800 0 + 47223 TIP3 7653 TIP3 OH2 OT -0.834000 15.9994 0 + 47224 TIP3 7653 TIP3 H1 HT 0.417000 1.00800 0 + 47225 TIP3 7653 TIP3 H2 HT 0.417000 1.00800 0 + 47226 TIP3 7654 TIP3 OH2 OT -0.834000 15.9994 0 + 47227 TIP3 7654 TIP3 H1 HT 0.417000 1.00800 0 + 47228 TIP3 7654 TIP3 H2 HT 0.417000 1.00800 0 + 47229 TIP3 7655 TIP3 OH2 OT -0.834000 15.9994 0 + 47230 TIP3 7655 TIP3 H1 HT 0.417000 1.00800 0 + 47231 TIP3 7655 TIP3 H2 HT 0.417000 1.00800 0 + 47232 TIP3 7656 TIP3 OH2 OT -0.834000 15.9994 0 + 47233 TIP3 7656 TIP3 H1 HT 0.417000 1.00800 0 + 47234 TIP3 7656 TIP3 H2 HT 0.417000 1.00800 0 + 47235 TIP3 7657 TIP3 OH2 OT -0.834000 15.9994 0 + 47236 TIP3 7657 TIP3 H1 HT 0.417000 1.00800 0 + 47237 TIP3 7657 TIP3 H2 HT 0.417000 1.00800 0 + 47238 TIP3 7658 TIP3 OH2 OT -0.834000 15.9994 0 + 47239 TIP3 7658 TIP3 H1 HT 0.417000 1.00800 0 + 47240 TIP3 7658 TIP3 H2 HT 0.417000 1.00800 0 + 47241 TIP3 7659 TIP3 OH2 OT -0.834000 15.9994 0 + 47242 TIP3 7659 TIP3 H1 HT 0.417000 1.00800 0 + 47243 TIP3 7659 TIP3 H2 HT 0.417000 1.00800 0 + 47244 TIP3 7660 TIP3 OH2 OT -0.834000 15.9994 0 + 47245 TIP3 7660 TIP3 H1 HT 0.417000 1.00800 0 + 47246 TIP3 7660 TIP3 H2 HT 0.417000 1.00800 0 + 47247 TIP3 7661 TIP3 OH2 OT -0.834000 15.9994 0 + 47248 TIP3 7661 TIP3 H1 HT 0.417000 1.00800 0 + 47249 TIP3 7661 TIP3 H2 HT 0.417000 1.00800 0 + 47250 TIP3 7662 TIP3 OH2 OT -0.834000 15.9994 0 + 47251 TIP3 7662 TIP3 H1 HT 0.417000 1.00800 0 + 47252 TIP3 7662 TIP3 H2 HT 0.417000 1.00800 0 + 47253 TIP3 7663 TIP3 OH2 OT -0.834000 15.9994 0 + 47254 TIP3 7663 TIP3 H1 HT 0.417000 1.00800 0 + 47255 TIP3 7663 TIP3 H2 HT 0.417000 1.00800 0 + 47256 TIP3 7664 TIP3 OH2 OT -0.834000 15.9994 0 + 47257 TIP3 7664 TIP3 H1 HT 0.417000 1.00800 0 + 47258 TIP3 7664 TIP3 H2 HT 0.417000 1.00800 0 + 47259 TIP3 7665 TIP3 OH2 OT -0.834000 15.9994 0 + 47260 TIP3 7665 TIP3 H1 HT 0.417000 1.00800 0 + 47261 TIP3 7665 TIP3 H2 HT 0.417000 1.00800 0 + 47262 TIP3 7666 TIP3 OH2 OT -0.834000 15.9994 0 + 47263 TIP3 7666 TIP3 H1 HT 0.417000 1.00800 0 + 47264 TIP3 7666 TIP3 H2 HT 0.417000 1.00800 0 + 47265 TIP3 7667 TIP3 OH2 OT -0.834000 15.9994 0 + 47266 TIP3 7667 TIP3 H1 HT 0.417000 1.00800 0 + 47267 TIP3 7667 TIP3 H2 HT 0.417000 1.00800 0 + 47268 TIP3 7668 TIP3 OH2 OT -0.834000 15.9994 0 + 47269 TIP3 7668 TIP3 H1 HT 0.417000 1.00800 0 + 47270 TIP3 7668 TIP3 H2 HT 0.417000 1.00800 0 + 47271 TIP3 7669 TIP3 OH2 OT -0.834000 15.9994 0 + 47272 TIP3 7669 TIP3 H1 HT 0.417000 1.00800 0 + 47273 TIP3 7669 TIP3 H2 HT 0.417000 1.00800 0 + 47274 TIP3 7670 TIP3 OH2 OT -0.834000 15.9994 0 + 47275 TIP3 7670 TIP3 H1 HT 0.417000 1.00800 0 + 47276 TIP3 7670 TIP3 H2 HT 0.417000 1.00800 0 + 47277 TIP3 7671 TIP3 OH2 OT -0.834000 15.9994 0 + 47278 TIP3 7671 TIP3 H1 HT 0.417000 1.00800 0 + 47279 TIP3 7671 TIP3 H2 HT 0.417000 1.00800 0 + 47280 TIP3 7672 TIP3 OH2 OT -0.834000 15.9994 0 + 47281 TIP3 7672 TIP3 H1 HT 0.417000 1.00800 0 + 47282 TIP3 7672 TIP3 H2 HT 0.417000 1.00800 0 + 47283 TIP3 7673 TIP3 OH2 OT -0.834000 15.9994 0 + 47284 TIP3 7673 TIP3 H1 HT 0.417000 1.00800 0 + 47285 TIP3 7673 TIP3 H2 HT 0.417000 1.00800 0 + 47286 TIP3 7674 TIP3 OH2 OT -0.834000 15.9994 0 + 47287 TIP3 7674 TIP3 H1 HT 0.417000 1.00800 0 + 47288 TIP3 7674 TIP3 H2 HT 0.417000 1.00800 0 + 47289 TIP3 7675 TIP3 OH2 OT -0.834000 15.9994 0 + 47290 TIP3 7675 TIP3 H1 HT 0.417000 1.00800 0 + 47291 TIP3 7675 TIP3 H2 HT 0.417000 1.00800 0 + 47292 TIP3 7676 TIP3 OH2 OT -0.834000 15.9994 0 + 47293 TIP3 7676 TIP3 H1 HT 0.417000 1.00800 0 + 47294 TIP3 7676 TIP3 H2 HT 0.417000 1.00800 0 + 47295 TIP3 7677 TIP3 OH2 OT -0.834000 15.9994 0 + 47296 TIP3 7677 TIP3 H1 HT 0.417000 1.00800 0 + 47297 TIP3 7677 TIP3 H2 HT 0.417000 1.00800 0 + 47298 TIP3 7678 TIP3 OH2 OT -0.834000 15.9994 0 + 47299 TIP3 7678 TIP3 H1 HT 0.417000 1.00800 0 + 47300 TIP3 7678 TIP3 H2 HT 0.417000 1.00800 0 + 47301 TIP3 7679 TIP3 OH2 OT -0.834000 15.9994 0 + 47302 TIP3 7679 TIP3 H1 HT 0.417000 1.00800 0 + 47303 TIP3 7679 TIP3 H2 HT 0.417000 1.00800 0 + 47304 TIP3 7680 TIP3 OH2 OT -0.834000 15.9994 0 + 47305 TIP3 7680 TIP3 H1 HT 0.417000 1.00800 0 + 47306 TIP3 7680 TIP3 H2 HT 0.417000 1.00800 0 + 47307 TIP3 7681 TIP3 OH2 OT -0.834000 15.9994 0 + 47308 TIP3 7681 TIP3 H1 HT 0.417000 1.00800 0 + 47309 TIP3 7681 TIP3 H2 HT 0.417000 1.00800 0 + 47310 TIP3 7682 TIP3 OH2 OT -0.834000 15.9994 0 + 47311 TIP3 7682 TIP3 H1 HT 0.417000 1.00800 0 + 47312 TIP3 7682 TIP3 H2 HT 0.417000 1.00800 0 + 47313 TIP3 7683 TIP3 OH2 OT -0.834000 15.9994 0 + 47314 TIP3 7683 TIP3 H1 HT 0.417000 1.00800 0 + 47315 TIP3 7683 TIP3 H2 HT 0.417000 1.00800 0 + 47316 TIP3 7684 TIP3 OH2 OT -0.834000 15.9994 0 + 47317 TIP3 7684 TIP3 H1 HT 0.417000 1.00800 0 + 47318 TIP3 7684 TIP3 H2 HT 0.417000 1.00800 0 + 47319 TIP3 7685 TIP3 OH2 OT -0.834000 15.9994 0 + 47320 TIP3 7685 TIP3 H1 HT 0.417000 1.00800 0 + 47321 TIP3 7685 TIP3 H2 HT 0.417000 1.00800 0 + 47322 TIP3 7686 TIP3 OH2 OT -0.834000 15.9994 0 + 47323 TIP3 7686 TIP3 H1 HT 0.417000 1.00800 0 + 47324 TIP3 7686 TIP3 H2 HT 0.417000 1.00800 0 + 47325 TIP3 7687 TIP3 OH2 OT -0.834000 15.9994 0 + 47326 TIP3 7687 TIP3 H1 HT 0.417000 1.00800 0 + 47327 TIP3 7687 TIP3 H2 HT 0.417000 1.00800 0 + 47328 TIP3 7688 TIP3 OH2 OT -0.834000 15.9994 0 + 47329 TIP3 7688 TIP3 H1 HT 0.417000 1.00800 0 + 47330 TIP3 7688 TIP3 H2 HT 0.417000 1.00800 0 + 47331 TIP3 7689 TIP3 OH2 OT -0.834000 15.9994 0 + 47332 TIP3 7689 TIP3 H1 HT 0.417000 1.00800 0 + 47333 TIP3 7689 TIP3 H2 HT 0.417000 1.00800 0 + 47334 TIP3 7690 TIP3 OH2 OT -0.834000 15.9994 0 + 47335 TIP3 7690 TIP3 H1 HT 0.417000 1.00800 0 + 47336 TIP3 7690 TIP3 H2 HT 0.417000 1.00800 0 + 47337 TIP3 7691 TIP3 OH2 OT -0.834000 15.9994 0 + 47338 TIP3 7691 TIP3 H1 HT 0.417000 1.00800 0 + 47339 TIP3 7691 TIP3 H2 HT 0.417000 1.00800 0 + 47340 TIP3 7692 TIP3 OH2 OT -0.834000 15.9994 0 + 47341 TIP3 7692 TIP3 H1 HT 0.417000 1.00800 0 + 47342 TIP3 7692 TIP3 H2 HT 0.417000 1.00800 0 + 47343 TIP3 7693 TIP3 OH2 OT -0.834000 15.9994 0 + 47344 TIP3 7693 TIP3 H1 HT 0.417000 1.00800 0 + 47345 TIP3 7693 TIP3 H2 HT 0.417000 1.00800 0 + 47346 TIP3 7694 TIP3 OH2 OT -0.834000 15.9994 0 + 47347 TIP3 7694 TIP3 H1 HT 0.417000 1.00800 0 + 47348 TIP3 7694 TIP3 H2 HT 0.417000 1.00800 0 + 47349 TIP3 7695 TIP3 OH2 OT -0.834000 15.9994 0 + 47350 TIP3 7695 TIP3 H1 HT 0.417000 1.00800 0 + 47351 TIP3 7695 TIP3 H2 HT 0.417000 1.00800 0 + 47352 TIP3 7696 TIP3 OH2 OT -0.834000 15.9994 0 + 47353 TIP3 7696 TIP3 H1 HT 0.417000 1.00800 0 + 47354 TIP3 7696 TIP3 H2 HT 0.417000 1.00800 0 + 47355 TIP3 7697 TIP3 OH2 OT -0.834000 15.9994 0 + 47356 TIP3 7697 TIP3 H1 HT 0.417000 1.00800 0 + 47357 TIP3 7697 TIP3 H2 HT 0.417000 1.00800 0 + 47358 TIP3 7698 TIP3 OH2 OT -0.834000 15.9994 0 + 47359 TIP3 7698 TIP3 H1 HT 0.417000 1.00800 0 + 47360 TIP3 7698 TIP3 H2 HT 0.417000 1.00800 0 + 47361 TIP3 7699 TIP3 OH2 OT -0.834000 15.9994 0 + 47362 TIP3 7699 TIP3 H1 HT 0.417000 1.00800 0 + 47363 TIP3 7699 TIP3 H2 HT 0.417000 1.00800 0 + 47364 TIP3 7700 TIP3 OH2 OT -0.834000 15.9994 0 + 47365 TIP3 7700 TIP3 H1 HT 0.417000 1.00800 0 + 47366 TIP3 7700 TIP3 H2 HT 0.417000 1.00800 0 + 47367 TIP3 7701 TIP3 OH2 OT -0.834000 15.9994 0 + 47368 TIP3 7701 TIP3 H1 HT 0.417000 1.00800 0 + 47369 TIP3 7701 TIP3 H2 HT 0.417000 1.00800 0 + 47370 TIP3 7702 TIP3 OH2 OT -0.834000 15.9994 0 + 47371 TIP3 7702 TIP3 H1 HT 0.417000 1.00800 0 + 47372 TIP3 7702 TIP3 H2 HT 0.417000 1.00800 0 + 47373 TIP3 7703 TIP3 OH2 OT -0.834000 15.9994 0 + 47374 TIP3 7703 TIP3 H1 HT 0.417000 1.00800 0 + 47375 TIP3 7703 TIP3 H2 HT 0.417000 1.00800 0 + 47376 TIP3 7704 TIP3 OH2 OT -0.834000 15.9994 0 + 47377 TIP3 7704 TIP3 H1 HT 0.417000 1.00800 0 + 47378 TIP3 7704 TIP3 H2 HT 0.417000 1.00800 0 + 47379 TIP3 7705 TIP3 OH2 OT -0.834000 15.9994 0 + 47380 TIP3 7705 TIP3 H1 HT 0.417000 1.00800 0 + 47381 TIP3 7705 TIP3 H2 HT 0.417000 1.00800 0 + 47382 TIP3 7706 TIP3 OH2 OT -0.834000 15.9994 0 + 47383 TIP3 7706 TIP3 H1 HT 0.417000 1.00800 0 + 47384 TIP3 7706 TIP3 H2 HT 0.417000 1.00800 0 + 47385 TIP3 7707 TIP3 OH2 OT -0.834000 15.9994 0 + 47386 TIP3 7707 TIP3 H1 HT 0.417000 1.00800 0 + 47387 TIP3 7707 TIP3 H2 HT 0.417000 1.00800 0 + 47388 TIP3 7708 TIP3 OH2 OT -0.834000 15.9994 0 + 47389 TIP3 7708 TIP3 H1 HT 0.417000 1.00800 0 + 47390 TIP3 7708 TIP3 H2 HT 0.417000 1.00800 0 + 47391 TIP3 7709 TIP3 OH2 OT -0.834000 15.9994 0 + 47392 TIP3 7709 TIP3 H1 HT 0.417000 1.00800 0 + 47393 TIP3 7709 TIP3 H2 HT 0.417000 1.00800 0 + 47394 TIP3 7710 TIP3 OH2 OT -0.834000 15.9994 0 + 47395 TIP3 7710 TIP3 H1 HT 0.417000 1.00800 0 + 47396 TIP3 7710 TIP3 H2 HT 0.417000 1.00800 0 + 47397 TIP3 7711 TIP3 OH2 OT -0.834000 15.9994 0 + 47398 TIP3 7711 TIP3 H1 HT 0.417000 1.00800 0 + 47399 TIP3 7711 TIP3 H2 HT 0.417000 1.00800 0 + 47400 TIP3 7712 TIP3 OH2 OT -0.834000 15.9994 0 + 47401 TIP3 7712 TIP3 H1 HT 0.417000 1.00800 0 + 47402 TIP3 7712 TIP3 H2 HT 0.417000 1.00800 0 + 47403 TIP3 7713 TIP3 OH2 OT -0.834000 15.9994 0 + 47404 TIP3 7713 TIP3 H1 HT 0.417000 1.00800 0 + 47405 TIP3 7713 TIP3 H2 HT 0.417000 1.00800 0 + 47406 TIP3 7714 TIP3 OH2 OT -0.834000 15.9994 0 + 47407 TIP3 7714 TIP3 H1 HT 0.417000 1.00800 0 + 47408 TIP3 7714 TIP3 H2 HT 0.417000 1.00800 0 + 47409 TIP3 7715 TIP3 OH2 OT -0.834000 15.9994 0 + 47410 TIP3 7715 TIP3 H1 HT 0.417000 1.00800 0 + 47411 TIP3 7715 TIP3 H2 HT 0.417000 1.00800 0 + 47412 TIP3 7716 TIP3 OH2 OT -0.834000 15.9994 0 + 47413 TIP3 7716 TIP3 H1 HT 0.417000 1.00800 0 + 47414 TIP3 7716 TIP3 H2 HT 0.417000 1.00800 0 + 47415 TIP3 7717 TIP3 OH2 OT -0.834000 15.9994 0 + 47416 TIP3 7717 TIP3 H1 HT 0.417000 1.00800 0 + 47417 TIP3 7717 TIP3 H2 HT 0.417000 1.00800 0 + 47418 TIP3 7718 TIP3 OH2 OT -0.834000 15.9994 0 + 47419 TIP3 7718 TIP3 H1 HT 0.417000 1.00800 0 + 47420 TIP3 7718 TIP3 H2 HT 0.417000 1.00800 0 + 47421 TIP3 7719 TIP3 OH2 OT -0.834000 15.9994 0 + 47422 TIP3 7719 TIP3 H1 HT 0.417000 1.00800 0 + 47423 TIP3 7719 TIP3 H2 HT 0.417000 1.00800 0 + 47424 TIP3 7720 TIP3 OH2 OT -0.834000 15.9994 0 + 47425 TIP3 7720 TIP3 H1 HT 0.417000 1.00800 0 + 47426 TIP3 7720 TIP3 H2 HT 0.417000 1.00800 0 + 47427 TIP3 7721 TIP3 OH2 OT -0.834000 15.9994 0 + 47428 TIP3 7721 TIP3 H1 HT 0.417000 1.00800 0 + 47429 TIP3 7721 TIP3 H2 HT 0.417000 1.00800 0 + 47430 TIP3 7722 TIP3 OH2 OT -0.834000 15.9994 0 + 47431 TIP3 7722 TIP3 H1 HT 0.417000 1.00800 0 + 47432 TIP3 7722 TIP3 H2 HT 0.417000 1.00800 0 + 47433 TIP3 7723 TIP3 OH2 OT -0.834000 15.9994 0 + 47434 TIP3 7723 TIP3 H1 HT 0.417000 1.00800 0 + 47435 TIP3 7723 TIP3 H2 HT 0.417000 1.00800 0 + 47436 TIP3 7724 TIP3 OH2 OT -0.834000 15.9994 0 + 47437 TIP3 7724 TIP3 H1 HT 0.417000 1.00800 0 + 47438 TIP3 7724 TIP3 H2 HT 0.417000 1.00800 0 + 47439 TIP3 7725 TIP3 OH2 OT -0.834000 15.9994 0 + 47440 TIP3 7725 TIP3 H1 HT 0.417000 1.00800 0 + 47441 TIP3 7725 TIP3 H2 HT 0.417000 1.00800 0 + 47442 TIP3 7726 TIP3 OH2 OT -0.834000 15.9994 0 + 47443 TIP3 7726 TIP3 H1 HT 0.417000 1.00800 0 + 47444 TIP3 7726 TIP3 H2 HT 0.417000 1.00800 0 + 47445 TIP3 7727 TIP3 OH2 OT -0.834000 15.9994 0 + 47446 TIP3 7727 TIP3 H1 HT 0.417000 1.00800 0 + 47447 TIP3 7727 TIP3 H2 HT 0.417000 1.00800 0 + 47448 TIP3 7728 TIP3 OH2 OT -0.834000 15.9994 0 + 47449 TIP3 7728 TIP3 H1 HT 0.417000 1.00800 0 + 47450 TIP3 7728 TIP3 H2 HT 0.417000 1.00800 0 + 47451 TIP3 7729 TIP3 OH2 OT -0.834000 15.9994 0 + 47452 TIP3 7729 TIP3 H1 HT 0.417000 1.00800 0 + 47453 TIP3 7729 TIP3 H2 HT 0.417000 1.00800 0 + 47454 TIP3 7730 TIP3 OH2 OT -0.834000 15.9994 0 + 47455 TIP3 7730 TIP3 H1 HT 0.417000 1.00800 0 + 47456 TIP3 7730 TIP3 H2 HT 0.417000 1.00800 0 + 47457 TIP3 7731 TIP3 OH2 OT -0.834000 15.9994 0 + 47458 TIP3 7731 TIP3 H1 HT 0.417000 1.00800 0 + 47459 TIP3 7731 TIP3 H2 HT 0.417000 1.00800 0 + 47460 TIP3 7732 TIP3 OH2 OT -0.834000 15.9994 0 + 47461 TIP3 7732 TIP3 H1 HT 0.417000 1.00800 0 + 47462 TIP3 7732 TIP3 H2 HT 0.417000 1.00800 0 + 47463 TIP3 7733 TIP3 OH2 OT -0.834000 15.9994 0 + 47464 TIP3 7733 TIP3 H1 HT 0.417000 1.00800 0 + 47465 TIP3 7733 TIP3 H2 HT 0.417000 1.00800 0 + 47466 TIP3 7734 TIP3 OH2 OT -0.834000 15.9994 0 + 47467 TIP3 7734 TIP3 H1 HT 0.417000 1.00800 0 + 47468 TIP3 7734 TIP3 H2 HT 0.417000 1.00800 0 + 47469 TIP3 7735 TIP3 OH2 OT -0.834000 15.9994 0 + 47470 TIP3 7735 TIP3 H1 HT 0.417000 1.00800 0 + 47471 TIP3 7735 TIP3 H2 HT 0.417000 1.00800 0 + 47472 TIP3 7736 TIP3 OH2 OT -0.834000 15.9994 0 + 47473 TIP3 7736 TIP3 H1 HT 0.417000 1.00800 0 + 47474 TIP3 7736 TIP3 H2 HT 0.417000 1.00800 0 + 47475 TIP3 7737 TIP3 OH2 OT -0.834000 15.9994 0 + 47476 TIP3 7737 TIP3 H1 HT 0.417000 1.00800 0 + 47477 TIP3 7737 TIP3 H2 HT 0.417000 1.00800 0 + 47478 TIP3 7738 TIP3 OH2 OT -0.834000 15.9994 0 + 47479 TIP3 7738 TIP3 H1 HT 0.417000 1.00800 0 + 47480 TIP3 7738 TIP3 H2 HT 0.417000 1.00800 0 + 47481 TIP3 7739 TIP3 OH2 OT -0.834000 15.9994 0 + 47482 TIP3 7739 TIP3 H1 HT 0.417000 1.00800 0 + 47483 TIP3 7739 TIP3 H2 HT 0.417000 1.00800 0 + 47484 TIP3 7740 TIP3 OH2 OT -0.834000 15.9994 0 + 47485 TIP3 7740 TIP3 H1 HT 0.417000 1.00800 0 + 47486 TIP3 7740 TIP3 H2 HT 0.417000 1.00800 0 + 47487 TIP3 7741 TIP3 OH2 OT -0.834000 15.9994 0 + 47488 TIP3 7741 TIP3 H1 HT 0.417000 1.00800 0 + 47489 TIP3 7741 TIP3 H2 HT 0.417000 1.00800 0 + 47490 TIP3 7742 TIP3 OH2 OT -0.834000 15.9994 0 + 47491 TIP3 7742 TIP3 H1 HT 0.417000 1.00800 0 + 47492 TIP3 7742 TIP3 H2 HT 0.417000 1.00800 0 + 47493 TIP3 7743 TIP3 OH2 OT -0.834000 15.9994 0 + 47494 TIP3 7743 TIP3 H1 HT 0.417000 1.00800 0 + 47495 TIP3 7743 TIP3 H2 HT 0.417000 1.00800 0 + 47496 TIP3 7744 TIP3 OH2 OT -0.834000 15.9994 0 + 47497 TIP3 7744 TIP3 H1 HT 0.417000 1.00800 0 + 47498 TIP3 7744 TIP3 H2 HT 0.417000 1.00800 0 + 47499 TIP3 7745 TIP3 OH2 OT -0.834000 15.9994 0 + 47500 TIP3 7745 TIP3 H1 HT 0.417000 1.00800 0 + 47501 TIP3 7745 TIP3 H2 HT 0.417000 1.00800 0 + 47502 TIP3 7746 TIP3 OH2 OT -0.834000 15.9994 0 + 47503 TIP3 7746 TIP3 H1 HT 0.417000 1.00800 0 + 47504 TIP3 7746 TIP3 H2 HT 0.417000 1.00800 0 + 47505 TIP3 7747 TIP3 OH2 OT -0.834000 15.9994 0 + 47506 TIP3 7747 TIP3 H1 HT 0.417000 1.00800 0 + 47507 TIP3 7747 TIP3 H2 HT 0.417000 1.00800 0 + 47508 TIP3 7748 TIP3 OH2 OT -0.834000 15.9994 0 + 47509 TIP3 7748 TIP3 H1 HT 0.417000 1.00800 0 + 47510 TIP3 7748 TIP3 H2 HT 0.417000 1.00800 0 + 47511 TIP3 7749 TIP3 OH2 OT -0.834000 15.9994 0 + 47512 TIP3 7749 TIP3 H1 HT 0.417000 1.00800 0 + 47513 TIP3 7749 TIP3 H2 HT 0.417000 1.00800 0 + 47514 TIP3 7750 TIP3 OH2 OT -0.834000 15.9994 0 + 47515 TIP3 7750 TIP3 H1 HT 0.417000 1.00800 0 + 47516 TIP3 7750 TIP3 H2 HT 0.417000 1.00800 0 + 47517 TIP3 7751 TIP3 OH2 OT -0.834000 15.9994 0 + 47518 TIP3 7751 TIP3 H1 HT 0.417000 1.00800 0 + 47519 TIP3 7751 TIP3 H2 HT 0.417000 1.00800 0 + 47520 TIP3 7752 TIP3 OH2 OT -0.834000 15.9994 0 + 47521 TIP3 7752 TIP3 H1 HT 0.417000 1.00800 0 + 47522 TIP3 7752 TIP3 H2 HT 0.417000 1.00800 0 + 47523 TIP3 7753 TIP3 OH2 OT -0.834000 15.9994 0 + 47524 TIP3 7753 TIP3 H1 HT 0.417000 1.00800 0 + 47525 TIP3 7753 TIP3 H2 HT 0.417000 1.00800 0 + 47526 TIP3 7754 TIP3 OH2 OT -0.834000 15.9994 0 + 47527 TIP3 7754 TIP3 H1 HT 0.417000 1.00800 0 + 47528 TIP3 7754 TIP3 H2 HT 0.417000 1.00800 0 + 47529 TIP3 7755 TIP3 OH2 OT -0.834000 15.9994 0 + 47530 TIP3 7755 TIP3 H1 HT 0.417000 1.00800 0 + 47531 TIP3 7755 TIP3 H2 HT 0.417000 1.00800 0 + 47532 TIP3 7756 TIP3 OH2 OT -0.834000 15.9994 0 + 47533 TIP3 7756 TIP3 H1 HT 0.417000 1.00800 0 + 47534 TIP3 7756 TIP3 H2 HT 0.417000 1.00800 0 + 47535 TIP3 7757 TIP3 OH2 OT -0.834000 15.9994 0 + 47536 TIP3 7757 TIP3 H1 HT 0.417000 1.00800 0 + 47537 TIP3 7757 TIP3 H2 HT 0.417000 1.00800 0 + 47538 TIP3 7758 TIP3 OH2 OT -0.834000 15.9994 0 + 47539 TIP3 7758 TIP3 H1 HT 0.417000 1.00800 0 + 47540 TIP3 7758 TIP3 H2 HT 0.417000 1.00800 0 + 47541 TIP3 7759 TIP3 OH2 OT -0.834000 15.9994 0 + 47542 TIP3 7759 TIP3 H1 HT 0.417000 1.00800 0 + 47543 TIP3 7759 TIP3 H2 HT 0.417000 1.00800 0 + 47544 TIP3 7760 TIP3 OH2 OT -0.834000 15.9994 0 + 47545 TIP3 7760 TIP3 H1 HT 0.417000 1.00800 0 + 47546 TIP3 7760 TIP3 H2 HT 0.417000 1.00800 0 + 47547 TIP3 7761 TIP3 OH2 OT -0.834000 15.9994 0 + 47548 TIP3 7761 TIP3 H1 HT 0.417000 1.00800 0 + 47549 TIP3 7761 TIP3 H2 HT 0.417000 1.00800 0 + 47550 TIP3 7762 TIP3 OH2 OT -0.834000 15.9994 0 + 47551 TIP3 7762 TIP3 H1 HT 0.417000 1.00800 0 + 47552 TIP3 7762 TIP3 H2 HT 0.417000 1.00800 0 + 47553 TIP3 7763 TIP3 OH2 OT -0.834000 15.9994 0 + 47554 TIP3 7763 TIP3 H1 HT 0.417000 1.00800 0 + 47555 TIP3 7763 TIP3 H2 HT 0.417000 1.00800 0 + 47556 TIP3 7764 TIP3 OH2 OT -0.834000 15.9994 0 + 47557 TIP3 7764 TIP3 H1 HT 0.417000 1.00800 0 + 47558 TIP3 7764 TIP3 H2 HT 0.417000 1.00800 0 + 47559 TIP3 7765 TIP3 OH2 OT -0.834000 15.9994 0 + 47560 TIP3 7765 TIP3 H1 HT 0.417000 1.00800 0 + 47561 TIP3 7765 TIP3 H2 HT 0.417000 1.00800 0 + 47562 TIP3 7766 TIP3 OH2 OT -0.834000 15.9994 0 + 47563 TIP3 7766 TIP3 H1 HT 0.417000 1.00800 0 + 47564 TIP3 7766 TIP3 H2 HT 0.417000 1.00800 0 + 47565 TIP3 7767 TIP3 OH2 OT -0.834000 15.9994 0 + 47566 TIP3 7767 TIP3 H1 HT 0.417000 1.00800 0 + 47567 TIP3 7767 TIP3 H2 HT 0.417000 1.00800 0 + 47568 TIP3 7768 TIP3 OH2 OT -0.834000 15.9994 0 + 47569 TIP3 7768 TIP3 H1 HT 0.417000 1.00800 0 + 47570 TIP3 7768 TIP3 H2 HT 0.417000 1.00800 0 + 47571 TIP3 7769 TIP3 OH2 OT -0.834000 15.9994 0 + 47572 TIP3 7769 TIP3 H1 HT 0.417000 1.00800 0 + 47573 TIP3 7769 TIP3 H2 HT 0.417000 1.00800 0 + 47574 TIP3 7770 TIP3 OH2 OT -0.834000 15.9994 0 + 47575 TIP3 7770 TIP3 H1 HT 0.417000 1.00800 0 + 47576 TIP3 7770 TIP3 H2 HT 0.417000 1.00800 0 + 47577 TIP3 7771 TIP3 OH2 OT -0.834000 15.9994 0 + 47578 TIP3 7771 TIP3 H1 HT 0.417000 1.00800 0 + 47579 TIP3 7771 TIP3 H2 HT 0.417000 1.00800 0 + 47580 TIP3 7772 TIP3 OH2 OT -0.834000 15.9994 0 + 47581 TIP3 7772 TIP3 H1 HT 0.417000 1.00800 0 + 47582 TIP3 7772 TIP3 H2 HT 0.417000 1.00800 0 + 47583 TIP3 7773 TIP3 OH2 OT -0.834000 15.9994 0 + 47584 TIP3 7773 TIP3 H1 HT 0.417000 1.00800 0 + 47585 TIP3 7773 TIP3 H2 HT 0.417000 1.00800 0 + 47586 TIP3 7774 TIP3 OH2 OT -0.834000 15.9994 0 + 47587 TIP3 7774 TIP3 H1 HT 0.417000 1.00800 0 + 47588 TIP3 7774 TIP3 H2 HT 0.417000 1.00800 0 + 47589 TIP3 7775 TIP3 OH2 OT -0.834000 15.9994 0 + 47590 TIP3 7775 TIP3 H1 HT 0.417000 1.00800 0 + 47591 TIP3 7775 TIP3 H2 HT 0.417000 1.00800 0 + 47592 TIP3 7776 TIP3 OH2 OT -0.834000 15.9994 0 + 47593 TIP3 7776 TIP3 H1 HT 0.417000 1.00800 0 + 47594 TIP3 7776 TIP3 H2 HT 0.417000 1.00800 0 + 47595 TIP3 7777 TIP3 OH2 OT -0.834000 15.9994 0 + 47596 TIP3 7777 TIP3 H1 HT 0.417000 1.00800 0 + 47597 TIP3 7777 TIP3 H2 HT 0.417000 1.00800 0 + 47598 TIP3 7778 TIP3 OH2 OT -0.834000 15.9994 0 + 47599 TIP3 7778 TIP3 H1 HT 0.417000 1.00800 0 + 47600 TIP3 7778 TIP3 H2 HT 0.417000 1.00800 0 + 47601 TIP3 7779 TIP3 OH2 OT -0.834000 15.9994 0 + 47602 TIP3 7779 TIP3 H1 HT 0.417000 1.00800 0 + 47603 TIP3 7779 TIP3 H2 HT 0.417000 1.00800 0 + 47604 TIP3 7780 TIP3 OH2 OT -0.834000 15.9994 0 + 47605 TIP3 7780 TIP3 H1 HT 0.417000 1.00800 0 + 47606 TIP3 7780 TIP3 H2 HT 0.417000 1.00800 0 + 47607 TIP3 7781 TIP3 OH2 OT -0.834000 15.9994 0 + 47608 TIP3 7781 TIP3 H1 HT 0.417000 1.00800 0 + 47609 TIP3 7781 TIP3 H2 HT 0.417000 1.00800 0 + 47610 TIP3 7782 TIP3 OH2 OT -0.834000 15.9994 0 + 47611 TIP3 7782 TIP3 H1 HT 0.417000 1.00800 0 + 47612 TIP3 7782 TIP3 H2 HT 0.417000 1.00800 0 + 47613 TIP3 7783 TIP3 OH2 OT -0.834000 15.9994 0 + 47614 TIP3 7783 TIP3 H1 HT 0.417000 1.00800 0 + 47615 TIP3 7783 TIP3 H2 HT 0.417000 1.00800 0 + 47616 TIP3 7784 TIP3 OH2 OT -0.834000 15.9994 0 + 47617 TIP3 7784 TIP3 H1 HT 0.417000 1.00800 0 + 47618 TIP3 7784 TIP3 H2 HT 0.417000 1.00800 0 + 47619 TIP3 7785 TIP3 OH2 OT -0.834000 15.9994 0 + 47620 TIP3 7785 TIP3 H1 HT 0.417000 1.00800 0 + 47621 TIP3 7785 TIP3 H2 HT 0.417000 1.00800 0 + 47622 TIP3 7786 TIP3 OH2 OT -0.834000 15.9994 0 + 47623 TIP3 7786 TIP3 H1 HT 0.417000 1.00800 0 + 47624 TIP3 7786 TIP3 H2 HT 0.417000 1.00800 0 + 47625 TIP3 7787 TIP3 OH2 OT -0.834000 15.9994 0 + 47626 TIP3 7787 TIP3 H1 HT 0.417000 1.00800 0 + 47627 TIP3 7787 TIP3 H2 HT 0.417000 1.00800 0 + 47628 TIP3 7788 TIP3 OH2 OT -0.834000 15.9994 0 + 47629 TIP3 7788 TIP3 H1 HT 0.417000 1.00800 0 + 47630 TIP3 7788 TIP3 H2 HT 0.417000 1.00800 0 + 47631 TIP3 7789 TIP3 OH2 OT -0.834000 15.9994 0 + 47632 TIP3 7789 TIP3 H1 HT 0.417000 1.00800 0 + 47633 TIP3 7789 TIP3 H2 HT 0.417000 1.00800 0 + 47634 TIP3 7790 TIP3 OH2 OT -0.834000 15.9994 0 + 47635 TIP3 7790 TIP3 H1 HT 0.417000 1.00800 0 + 47636 TIP3 7790 TIP3 H2 HT 0.417000 1.00800 0 + 47637 TIP3 7791 TIP3 OH2 OT -0.834000 15.9994 0 + 47638 TIP3 7791 TIP3 H1 HT 0.417000 1.00800 0 + 47639 TIP3 7791 TIP3 H2 HT 0.417000 1.00800 0 + 47640 TIP3 7792 TIP3 OH2 OT -0.834000 15.9994 0 + 47641 TIP3 7792 TIP3 H1 HT 0.417000 1.00800 0 + 47642 TIP3 7792 TIP3 H2 HT 0.417000 1.00800 0 + 47643 TIP3 7793 TIP3 OH2 OT -0.834000 15.9994 0 + 47644 TIP3 7793 TIP3 H1 HT 0.417000 1.00800 0 + 47645 TIP3 7793 TIP3 H2 HT 0.417000 1.00800 0 + 47646 TIP3 7794 TIP3 OH2 OT -0.834000 15.9994 0 + 47647 TIP3 7794 TIP3 H1 HT 0.417000 1.00800 0 + 47648 TIP3 7794 TIP3 H2 HT 0.417000 1.00800 0 + 47649 TIP3 7795 TIP3 OH2 OT -0.834000 15.9994 0 + 47650 TIP3 7795 TIP3 H1 HT 0.417000 1.00800 0 + 47651 TIP3 7795 TIP3 H2 HT 0.417000 1.00800 0 + 47652 TIP3 7796 TIP3 OH2 OT -0.834000 15.9994 0 + 47653 TIP3 7796 TIP3 H1 HT 0.417000 1.00800 0 + 47654 TIP3 7796 TIP3 H2 HT 0.417000 1.00800 0 + 47655 TIP3 7797 TIP3 OH2 OT -0.834000 15.9994 0 + 47656 TIP3 7797 TIP3 H1 HT 0.417000 1.00800 0 + 47657 TIP3 7797 TIP3 H2 HT 0.417000 1.00800 0 + 47658 TIP3 7798 TIP3 OH2 OT -0.834000 15.9994 0 + 47659 TIP3 7798 TIP3 H1 HT 0.417000 1.00800 0 + 47660 TIP3 7798 TIP3 H2 HT 0.417000 1.00800 0 + 47661 TIP3 7799 TIP3 OH2 OT -0.834000 15.9994 0 + 47662 TIP3 7799 TIP3 H1 HT 0.417000 1.00800 0 + 47663 TIP3 7799 TIP3 H2 HT 0.417000 1.00800 0 + 47664 TIP3 7800 TIP3 OH2 OT -0.834000 15.9994 0 + 47665 TIP3 7800 TIP3 H1 HT 0.417000 1.00800 0 + 47666 TIP3 7800 TIP3 H2 HT 0.417000 1.00800 0 + 47667 TIP3 7801 TIP3 OH2 OT -0.834000 15.9994 0 + 47668 TIP3 7801 TIP3 H1 HT 0.417000 1.00800 0 + 47669 TIP3 7801 TIP3 H2 HT 0.417000 1.00800 0 + 47670 TIP3 7802 TIP3 OH2 OT -0.834000 15.9994 0 + 47671 TIP3 7802 TIP3 H1 HT 0.417000 1.00800 0 + 47672 TIP3 7802 TIP3 H2 HT 0.417000 1.00800 0 + 47673 TIP3 7803 TIP3 OH2 OT -0.834000 15.9994 0 + 47674 TIP3 7803 TIP3 H1 HT 0.417000 1.00800 0 + 47675 TIP3 7803 TIP3 H2 HT 0.417000 1.00800 0 + 47676 TIP3 7804 TIP3 OH2 OT -0.834000 15.9994 0 + 47677 TIP3 7804 TIP3 H1 HT 0.417000 1.00800 0 + 47678 TIP3 7804 TIP3 H2 HT 0.417000 1.00800 0 + 47679 TIP3 7805 TIP3 OH2 OT -0.834000 15.9994 0 + 47680 TIP3 7805 TIP3 H1 HT 0.417000 1.00800 0 + 47681 TIP3 7805 TIP3 H2 HT 0.417000 1.00800 0 + 47682 TIP3 7806 TIP3 OH2 OT -0.834000 15.9994 0 + 47683 TIP3 7806 TIP3 H1 HT 0.417000 1.00800 0 + 47684 TIP3 7806 TIP3 H2 HT 0.417000 1.00800 0 + 47685 TIP3 7807 TIP3 OH2 OT -0.834000 15.9994 0 + 47686 TIP3 7807 TIP3 H1 HT 0.417000 1.00800 0 + 47687 TIP3 7807 TIP3 H2 HT 0.417000 1.00800 0 + 47688 TIP3 7808 TIP3 OH2 OT -0.834000 15.9994 0 + 47689 TIP3 7808 TIP3 H1 HT 0.417000 1.00800 0 + 47690 TIP3 7808 TIP3 H2 HT 0.417000 1.00800 0 + 47691 TIP3 7809 TIP3 OH2 OT -0.834000 15.9994 0 + 47692 TIP3 7809 TIP3 H1 HT 0.417000 1.00800 0 + 47693 TIP3 7809 TIP3 H2 HT 0.417000 1.00800 0 + 47694 TIP3 7810 TIP3 OH2 OT -0.834000 15.9994 0 + 47695 TIP3 7810 TIP3 H1 HT 0.417000 1.00800 0 + 47696 TIP3 7810 TIP3 H2 HT 0.417000 1.00800 0 + 47697 TIP3 7811 TIP3 OH2 OT -0.834000 15.9994 0 + 47698 TIP3 7811 TIP3 H1 HT 0.417000 1.00800 0 + 47699 TIP3 7811 TIP3 H2 HT 0.417000 1.00800 0 + 47700 TIP3 7812 TIP3 OH2 OT -0.834000 15.9994 0 + 47701 TIP3 7812 TIP3 H1 HT 0.417000 1.00800 0 + 47702 TIP3 7812 TIP3 H2 HT 0.417000 1.00800 0 + 47703 TIP3 7813 TIP3 OH2 OT -0.834000 15.9994 0 + 47704 TIP3 7813 TIP3 H1 HT 0.417000 1.00800 0 + 47705 TIP3 7813 TIP3 H2 HT 0.417000 1.00800 0 + 47706 TIP3 7814 TIP3 OH2 OT -0.834000 15.9994 0 + 47707 TIP3 7814 TIP3 H1 HT 0.417000 1.00800 0 + 47708 TIP3 7814 TIP3 H2 HT 0.417000 1.00800 0 + 47709 TIP3 7815 TIP3 OH2 OT -0.834000 15.9994 0 + 47710 TIP3 7815 TIP3 H1 HT 0.417000 1.00800 0 + 47711 TIP3 7815 TIP3 H2 HT 0.417000 1.00800 0 + 47712 TIP3 7816 TIP3 OH2 OT -0.834000 15.9994 0 + 47713 TIP3 7816 TIP3 H1 HT 0.417000 1.00800 0 + 47714 TIP3 7816 TIP3 H2 HT 0.417000 1.00800 0 + 47715 TIP3 7817 TIP3 OH2 OT -0.834000 15.9994 0 + 47716 TIP3 7817 TIP3 H1 HT 0.417000 1.00800 0 + 47717 TIP3 7817 TIP3 H2 HT 0.417000 1.00800 0 + 47718 TIP3 7818 TIP3 OH2 OT -0.834000 15.9994 0 + 47719 TIP3 7818 TIP3 H1 HT 0.417000 1.00800 0 + 47720 TIP3 7818 TIP3 H2 HT 0.417000 1.00800 0 + 47721 TIP3 7819 TIP3 OH2 OT -0.834000 15.9994 0 + 47722 TIP3 7819 TIP3 H1 HT 0.417000 1.00800 0 + 47723 TIP3 7819 TIP3 H2 HT 0.417000 1.00800 0 + 47724 TIP3 7820 TIP3 OH2 OT -0.834000 15.9994 0 + 47725 TIP3 7820 TIP3 H1 HT 0.417000 1.00800 0 + 47726 TIP3 7820 TIP3 H2 HT 0.417000 1.00800 0 + 47727 TIP3 7821 TIP3 OH2 OT -0.834000 15.9994 0 + 47728 TIP3 7821 TIP3 H1 HT 0.417000 1.00800 0 + 47729 TIP3 7821 TIP3 H2 HT 0.417000 1.00800 0 + 47730 TIP3 7822 TIP3 OH2 OT -0.834000 15.9994 0 + 47731 TIP3 7822 TIP3 H1 HT 0.417000 1.00800 0 + 47732 TIP3 7822 TIP3 H2 HT 0.417000 1.00800 0 + 47733 TIP3 7823 TIP3 OH2 OT -0.834000 15.9994 0 + 47734 TIP3 7823 TIP3 H1 HT 0.417000 1.00800 0 + 47735 TIP3 7823 TIP3 H2 HT 0.417000 1.00800 0 + 47736 TIP3 7824 TIP3 OH2 OT -0.834000 15.9994 0 + 47737 TIP3 7824 TIP3 H1 HT 0.417000 1.00800 0 + 47738 TIP3 7824 TIP3 H2 HT 0.417000 1.00800 0 + 47739 TIP3 7825 TIP3 OH2 OT -0.834000 15.9994 0 + 47740 TIP3 7825 TIP3 H1 HT 0.417000 1.00800 0 + 47741 TIP3 7825 TIP3 H2 HT 0.417000 1.00800 0 + 47742 TIP3 7826 TIP3 OH2 OT -0.834000 15.9994 0 + 47743 TIP3 7826 TIP3 H1 HT 0.417000 1.00800 0 + 47744 TIP3 7826 TIP3 H2 HT 0.417000 1.00800 0 + 47745 TIP3 7827 TIP3 OH2 OT -0.834000 15.9994 0 + 47746 TIP3 7827 TIP3 H1 HT 0.417000 1.00800 0 + 47747 TIP3 7827 TIP3 H2 HT 0.417000 1.00800 0 + 47748 TIP3 7828 TIP3 OH2 OT -0.834000 15.9994 0 + 47749 TIP3 7828 TIP3 H1 HT 0.417000 1.00800 0 + 47750 TIP3 7828 TIP3 H2 HT 0.417000 1.00800 0 + 47751 TIP3 7829 TIP3 OH2 OT -0.834000 15.9994 0 + 47752 TIP3 7829 TIP3 H1 HT 0.417000 1.00800 0 + 47753 TIP3 7829 TIP3 H2 HT 0.417000 1.00800 0 + 47754 TIP3 7830 TIP3 OH2 OT -0.834000 15.9994 0 + 47755 TIP3 7830 TIP3 H1 HT 0.417000 1.00800 0 + 47756 TIP3 7830 TIP3 H2 HT 0.417000 1.00800 0 + 47757 TIP3 7831 TIP3 OH2 OT -0.834000 15.9994 0 + 47758 TIP3 7831 TIP3 H1 HT 0.417000 1.00800 0 + 47759 TIP3 7831 TIP3 H2 HT 0.417000 1.00800 0 + 47760 TIP3 7832 TIP3 OH2 OT -0.834000 15.9994 0 + 47761 TIP3 7832 TIP3 H1 HT 0.417000 1.00800 0 + 47762 TIP3 7832 TIP3 H2 HT 0.417000 1.00800 0 + 47763 TIP3 7833 TIP3 OH2 OT -0.834000 15.9994 0 + 47764 TIP3 7833 TIP3 H1 HT 0.417000 1.00800 0 + 47765 TIP3 7833 TIP3 H2 HT 0.417000 1.00800 0 + 47766 TIP3 7834 TIP3 OH2 OT -0.834000 15.9994 0 + 47767 TIP3 7834 TIP3 H1 HT 0.417000 1.00800 0 + 47768 TIP3 7834 TIP3 H2 HT 0.417000 1.00800 0 + 47769 TIP3 7835 TIP3 OH2 OT -0.834000 15.9994 0 + 47770 TIP3 7835 TIP3 H1 HT 0.417000 1.00800 0 + 47771 TIP3 7835 TIP3 H2 HT 0.417000 1.00800 0 + 47772 TIP3 7836 TIP3 OH2 OT -0.834000 15.9994 0 + 47773 TIP3 7836 TIP3 H1 HT 0.417000 1.00800 0 + 47774 TIP3 7836 TIP3 H2 HT 0.417000 1.00800 0 + 47775 TIP3 7837 TIP3 OH2 OT -0.834000 15.9994 0 + 47776 TIP3 7837 TIP3 H1 HT 0.417000 1.00800 0 + 47777 TIP3 7837 TIP3 H2 HT 0.417000 1.00800 0 + 47778 TIP3 7838 TIP3 OH2 OT -0.834000 15.9994 0 + 47779 TIP3 7838 TIP3 H1 HT 0.417000 1.00800 0 + 47780 TIP3 7838 TIP3 H2 HT 0.417000 1.00800 0 + 47781 TIP3 7839 TIP3 OH2 OT -0.834000 15.9994 0 + 47782 TIP3 7839 TIP3 H1 HT 0.417000 1.00800 0 + 47783 TIP3 7839 TIP3 H2 HT 0.417000 1.00800 0 + 47784 TIP3 7840 TIP3 OH2 OT -0.834000 15.9994 0 + 47785 TIP3 7840 TIP3 H1 HT 0.417000 1.00800 0 + 47786 TIP3 7840 TIP3 H2 HT 0.417000 1.00800 0 + 47787 TIP3 7841 TIP3 OH2 OT -0.834000 15.9994 0 + 47788 TIP3 7841 TIP3 H1 HT 0.417000 1.00800 0 + 47789 TIP3 7841 TIP3 H2 HT 0.417000 1.00800 0 + 47790 TIP3 7842 TIP3 OH2 OT -0.834000 15.9994 0 + 47791 TIP3 7842 TIP3 H1 HT 0.417000 1.00800 0 + 47792 TIP3 7842 TIP3 H2 HT 0.417000 1.00800 0 + 47793 TIP3 7843 TIP3 OH2 OT -0.834000 15.9994 0 + 47794 TIP3 7843 TIP3 H1 HT 0.417000 1.00800 0 + 47795 TIP3 7843 TIP3 H2 HT 0.417000 1.00800 0 + 47796 TIP3 7844 TIP3 OH2 OT -0.834000 15.9994 0 + 47797 TIP3 7844 TIP3 H1 HT 0.417000 1.00800 0 + 47798 TIP3 7844 TIP3 H2 HT 0.417000 1.00800 0 + 47799 TIP3 7845 TIP3 OH2 OT -0.834000 15.9994 0 + 47800 TIP3 7845 TIP3 H1 HT 0.417000 1.00800 0 + 47801 TIP3 7845 TIP3 H2 HT 0.417000 1.00800 0 + 47802 TIP3 7846 TIP3 OH2 OT -0.834000 15.9994 0 + 47803 TIP3 7846 TIP3 H1 HT 0.417000 1.00800 0 + 47804 TIP3 7846 TIP3 H2 HT 0.417000 1.00800 0 + 47805 TIP3 7847 TIP3 OH2 OT -0.834000 15.9994 0 + 47806 TIP3 7847 TIP3 H1 HT 0.417000 1.00800 0 + 47807 TIP3 7847 TIP3 H2 HT 0.417000 1.00800 0 + 47808 TIP3 7848 TIP3 OH2 OT -0.834000 15.9994 0 + 47809 TIP3 7848 TIP3 H1 HT 0.417000 1.00800 0 + 47810 TIP3 7848 TIP3 H2 HT 0.417000 1.00800 0 + 47811 TIP3 7849 TIP3 OH2 OT -0.834000 15.9994 0 + 47812 TIP3 7849 TIP3 H1 HT 0.417000 1.00800 0 + 47813 TIP3 7849 TIP3 H2 HT 0.417000 1.00800 0 + 47814 TIP3 7850 TIP3 OH2 OT -0.834000 15.9994 0 + 47815 TIP3 7850 TIP3 H1 HT 0.417000 1.00800 0 + 47816 TIP3 7850 TIP3 H2 HT 0.417000 1.00800 0 + 47817 TIP3 7851 TIP3 OH2 OT -0.834000 15.9994 0 + 47818 TIP3 7851 TIP3 H1 HT 0.417000 1.00800 0 + 47819 TIP3 7851 TIP3 H2 HT 0.417000 1.00800 0 + 47820 TIP3 7852 TIP3 OH2 OT -0.834000 15.9994 0 + 47821 TIP3 7852 TIP3 H1 HT 0.417000 1.00800 0 + 47822 TIP3 7852 TIP3 H2 HT 0.417000 1.00800 0 + 47823 TIP3 7853 TIP3 OH2 OT -0.834000 15.9994 0 + 47824 TIP3 7853 TIP3 H1 HT 0.417000 1.00800 0 + 47825 TIP3 7853 TIP3 H2 HT 0.417000 1.00800 0 + 47826 TIP3 7854 TIP3 OH2 OT -0.834000 15.9994 0 + 47827 TIP3 7854 TIP3 H1 HT 0.417000 1.00800 0 + 47828 TIP3 7854 TIP3 H2 HT 0.417000 1.00800 0 + 47829 TIP3 7855 TIP3 OH2 OT -0.834000 15.9994 0 + 47830 TIP3 7855 TIP3 H1 HT 0.417000 1.00800 0 + 47831 TIP3 7855 TIP3 H2 HT 0.417000 1.00800 0 + 47832 TIP3 7856 TIP3 OH2 OT -0.834000 15.9994 0 + 47833 TIP3 7856 TIP3 H1 HT 0.417000 1.00800 0 + 47834 TIP3 7856 TIP3 H2 HT 0.417000 1.00800 0 + 47835 TIP3 7857 TIP3 OH2 OT -0.834000 15.9994 0 + 47836 TIP3 7857 TIP3 H1 HT 0.417000 1.00800 0 + 47837 TIP3 7857 TIP3 H2 HT 0.417000 1.00800 0 + 47838 TIP3 7858 TIP3 OH2 OT -0.834000 15.9994 0 + 47839 TIP3 7858 TIP3 H1 HT 0.417000 1.00800 0 + 47840 TIP3 7858 TIP3 H2 HT 0.417000 1.00800 0 + 47841 TIP3 7859 TIP3 OH2 OT -0.834000 15.9994 0 + 47842 TIP3 7859 TIP3 H1 HT 0.417000 1.00800 0 + 47843 TIP3 7859 TIP3 H2 HT 0.417000 1.00800 0 + 47844 TIP3 7860 TIP3 OH2 OT -0.834000 15.9994 0 + 47845 TIP3 7860 TIP3 H1 HT 0.417000 1.00800 0 + 47846 TIP3 7860 TIP3 H2 HT 0.417000 1.00800 0 + 47847 TIP3 7861 TIP3 OH2 OT -0.834000 15.9994 0 + 47848 TIP3 7861 TIP3 H1 HT 0.417000 1.00800 0 + 47849 TIP3 7861 TIP3 H2 HT 0.417000 1.00800 0 + 47850 TIP3 7862 TIP3 OH2 OT -0.834000 15.9994 0 + 47851 TIP3 7862 TIP3 H1 HT 0.417000 1.00800 0 + 47852 TIP3 7862 TIP3 H2 HT 0.417000 1.00800 0 + 47853 TIP3 7863 TIP3 OH2 OT -0.834000 15.9994 0 + 47854 TIP3 7863 TIP3 H1 HT 0.417000 1.00800 0 + 47855 TIP3 7863 TIP3 H2 HT 0.417000 1.00800 0 + 47856 TIP3 7864 TIP3 OH2 OT -0.834000 15.9994 0 + 47857 TIP3 7864 TIP3 H1 HT 0.417000 1.00800 0 + 47858 TIP3 7864 TIP3 H2 HT 0.417000 1.00800 0 + 47859 TIP3 7865 TIP3 OH2 OT -0.834000 15.9994 0 + 47860 TIP3 7865 TIP3 H1 HT 0.417000 1.00800 0 + 47861 TIP3 7865 TIP3 H2 HT 0.417000 1.00800 0 + 47862 TIP3 7866 TIP3 OH2 OT -0.834000 15.9994 0 + 47863 TIP3 7866 TIP3 H1 HT 0.417000 1.00800 0 + 47864 TIP3 7866 TIP3 H2 HT 0.417000 1.00800 0 + 47865 TIP3 7867 TIP3 OH2 OT -0.834000 15.9994 0 + 47866 TIP3 7867 TIP3 H1 HT 0.417000 1.00800 0 + 47867 TIP3 7867 TIP3 H2 HT 0.417000 1.00800 0 + 47868 TIP3 7868 TIP3 OH2 OT -0.834000 15.9994 0 + 47869 TIP3 7868 TIP3 H1 HT 0.417000 1.00800 0 + 47870 TIP3 7868 TIP3 H2 HT 0.417000 1.00800 0 + 47871 TIP3 7869 TIP3 OH2 OT -0.834000 15.9994 0 + 47872 TIP3 7869 TIP3 H1 HT 0.417000 1.00800 0 + 47873 TIP3 7869 TIP3 H2 HT 0.417000 1.00800 0 + 47874 TIP3 7870 TIP3 OH2 OT -0.834000 15.9994 0 + 47875 TIP3 7870 TIP3 H1 HT 0.417000 1.00800 0 + 47876 TIP3 7870 TIP3 H2 HT 0.417000 1.00800 0 + 47877 TIP3 7871 TIP3 OH2 OT -0.834000 15.9994 0 + 47878 TIP3 7871 TIP3 H1 HT 0.417000 1.00800 0 + 47879 TIP3 7871 TIP3 H2 HT 0.417000 1.00800 0 + 47880 TIP3 7872 TIP3 OH2 OT -0.834000 15.9994 0 + 47881 TIP3 7872 TIP3 H1 HT 0.417000 1.00800 0 + 47882 TIP3 7872 TIP3 H2 HT 0.417000 1.00800 0 + 47883 TIP3 7873 TIP3 OH2 OT -0.834000 15.9994 0 + 47884 TIP3 7873 TIP3 H1 HT 0.417000 1.00800 0 + 47885 TIP3 7873 TIP3 H2 HT 0.417000 1.00800 0 + 47886 TIP3 7874 TIP3 OH2 OT -0.834000 15.9994 0 + 47887 TIP3 7874 TIP3 H1 HT 0.417000 1.00800 0 + 47888 TIP3 7874 TIP3 H2 HT 0.417000 1.00800 0 + 47889 TIP3 7875 TIP3 OH2 OT -0.834000 15.9994 0 + 47890 TIP3 7875 TIP3 H1 HT 0.417000 1.00800 0 + 47891 TIP3 7875 TIP3 H2 HT 0.417000 1.00800 0 + 47892 TIP3 7876 TIP3 OH2 OT -0.834000 15.9994 0 + 47893 TIP3 7876 TIP3 H1 HT 0.417000 1.00800 0 + 47894 TIP3 7876 TIP3 H2 HT 0.417000 1.00800 0 + 47895 TIP3 7877 TIP3 OH2 OT -0.834000 15.9994 0 + 47896 TIP3 7877 TIP3 H1 HT 0.417000 1.00800 0 + 47897 TIP3 7877 TIP3 H2 HT 0.417000 1.00800 0 + 47898 TIP3 7878 TIP3 OH2 OT -0.834000 15.9994 0 + 47899 TIP3 7878 TIP3 H1 HT 0.417000 1.00800 0 + 47900 TIP3 7878 TIP3 H2 HT 0.417000 1.00800 0 + 47901 TIP3 7879 TIP3 OH2 OT -0.834000 15.9994 0 + 47902 TIP3 7879 TIP3 H1 HT 0.417000 1.00800 0 + 47903 TIP3 7879 TIP3 H2 HT 0.417000 1.00800 0 + 47904 TIP3 7880 TIP3 OH2 OT -0.834000 15.9994 0 + 47905 TIP3 7880 TIP3 H1 HT 0.417000 1.00800 0 + 47906 TIP3 7880 TIP3 H2 HT 0.417000 1.00800 0 + 47907 TIP3 7881 TIP3 OH2 OT -0.834000 15.9994 0 + 47908 TIP3 7881 TIP3 H1 HT 0.417000 1.00800 0 + 47909 TIP3 7881 TIP3 H2 HT 0.417000 1.00800 0 + 47910 TIP3 7882 TIP3 OH2 OT -0.834000 15.9994 0 + 47911 TIP3 7882 TIP3 H1 HT 0.417000 1.00800 0 + 47912 TIP3 7882 TIP3 H2 HT 0.417000 1.00800 0 + 47913 TIP3 7883 TIP3 OH2 OT -0.834000 15.9994 0 + 47914 TIP3 7883 TIP3 H1 HT 0.417000 1.00800 0 + 47915 TIP3 7883 TIP3 H2 HT 0.417000 1.00800 0 + 47916 TIP3 7884 TIP3 OH2 OT -0.834000 15.9994 0 + 47917 TIP3 7884 TIP3 H1 HT 0.417000 1.00800 0 + 47918 TIP3 7884 TIP3 H2 HT 0.417000 1.00800 0 + 47919 TIP3 7885 TIP3 OH2 OT -0.834000 15.9994 0 + 47920 TIP3 7885 TIP3 H1 HT 0.417000 1.00800 0 + 47921 TIP3 7885 TIP3 H2 HT 0.417000 1.00800 0 + 47922 TIP3 7886 TIP3 OH2 OT -0.834000 15.9994 0 + 47923 TIP3 7886 TIP3 H1 HT 0.417000 1.00800 0 + 47924 TIP3 7886 TIP3 H2 HT 0.417000 1.00800 0 + 47925 TIP3 7887 TIP3 OH2 OT -0.834000 15.9994 0 + 47926 TIP3 7887 TIP3 H1 HT 0.417000 1.00800 0 + 47927 TIP3 7887 TIP3 H2 HT 0.417000 1.00800 0 + 47928 TIP3 7888 TIP3 OH2 OT -0.834000 15.9994 0 + 47929 TIP3 7888 TIP3 H1 HT 0.417000 1.00800 0 + 47930 TIP3 7888 TIP3 H2 HT 0.417000 1.00800 0 + 47931 TIP3 7889 TIP3 OH2 OT -0.834000 15.9994 0 + 47932 TIP3 7889 TIP3 H1 HT 0.417000 1.00800 0 + 47933 TIP3 7889 TIP3 H2 HT 0.417000 1.00800 0 + 47934 TIP3 7890 TIP3 OH2 OT -0.834000 15.9994 0 + 47935 TIP3 7890 TIP3 H1 HT 0.417000 1.00800 0 + 47936 TIP3 7890 TIP3 H2 HT 0.417000 1.00800 0 + 47937 TIP3 7891 TIP3 OH2 OT -0.834000 15.9994 0 + 47938 TIP3 7891 TIP3 H1 HT 0.417000 1.00800 0 + 47939 TIP3 7891 TIP3 H2 HT 0.417000 1.00800 0 + 47940 TIP3 7892 TIP3 OH2 OT -0.834000 15.9994 0 + 47941 TIP3 7892 TIP3 H1 HT 0.417000 1.00800 0 + 47942 TIP3 7892 TIP3 H2 HT 0.417000 1.00800 0 + 47943 TIP3 7893 TIP3 OH2 OT -0.834000 15.9994 0 + 47944 TIP3 7893 TIP3 H1 HT 0.417000 1.00800 0 + 47945 TIP3 7893 TIP3 H2 HT 0.417000 1.00800 0 + 47946 TIP3 7894 TIP3 OH2 OT -0.834000 15.9994 0 + 47947 TIP3 7894 TIP3 H1 HT 0.417000 1.00800 0 + 47948 TIP3 7894 TIP3 H2 HT 0.417000 1.00800 0 + 47949 TIP3 7895 TIP3 OH2 OT -0.834000 15.9994 0 + 47950 TIP3 7895 TIP3 H1 HT 0.417000 1.00800 0 + 47951 TIP3 7895 TIP3 H2 HT 0.417000 1.00800 0 + 47952 TIP3 7896 TIP3 OH2 OT -0.834000 15.9994 0 + 47953 TIP3 7896 TIP3 H1 HT 0.417000 1.00800 0 + 47954 TIP3 7896 TIP3 H2 HT 0.417000 1.00800 0 + 47955 TIP3 7897 TIP3 OH2 OT -0.834000 15.9994 0 + 47956 TIP3 7897 TIP3 H1 HT 0.417000 1.00800 0 + 47957 TIP3 7897 TIP3 H2 HT 0.417000 1.00800 0 + 47958 TIP3 7898 TIP3 OH2 OT -0.834000 15.9994 0 + 47959 TIP3 7898 TIP3 H1 HT 0.417000 1.00800 0 + 47960 TIP3 7898 TIP3 H2 HT 0.417000 1.00800 0 + 47961 TIP3 7899 TIP3 OH2 OT -0.834000 15.9994 0 + 47962 TIP3 7899 TIP3 H1 HT 0.417000 1.00800 0 + 47963 TIP3 7899 TIP3 H2 HT 0.417000 1.00800 0 + 47964 TIP3 7900 TIP3 OH2 OT -0.834000 15.9994 0 + 47965 TIP3 7900 TIP3 H1 HT 0.417000 1.00800 0 + 47966 TIP3 7900 TIP3 H2 HT 0.417000 1.00800 0 + 47967 TIP3 7901 TIP3 OH2 OT -0.834000 15.9994 0 + 47968 TIP3 7901 TIP3 H1 HT 0.417000 1.00800 0 + 47969 TIP3 7901 TIP3 H2 HT 0.417000 1.00800 0 + 47970 TIP3 7902 TIP3 OH2 OT -0.834000 15.9994 0 + 47971 TIP3 7902 TIP3 H1 HT 0.417000 1.00800 0 + 47972 TIP3 7902 TIP3 H2 HT 0.417000 1.00800 0 + 47973 TIP3 7903 TIP3 OH2 OT -0.834000 15.9994 0 + 47974 TIP3 7903 TIP3 H1 HT 0.417000 1.00800 0 + 47975 TIP3 7903 TIP3 H2 HT 0.417000 1.00800 0 + 47976 TIP3 7904 TIP3 OH2 OT -0.834000 15.9994 0 + 47977 TIP3 7904 TIP3 H1 HT 0.417000 1.00800 0 + 47978 TIP3 7904 TIP3 H2 HT 0.417000 1.00800 0 + 47979 TIP3 7905 TIP3 OH2 OT -0.834000 15.9994 0 + 47980 TIP3 7905 TIP3 H1 HT 0.417000 1.00800 0 + 47981 TIP3 7905 TIP3 H2 HT 0.417000 1.00800 0 + 47982 TIP3 7906 TIP3 OH2 OT -0.834000 15.9994 0 + 47983 TIP3 7906 TIP3 H1 HT 0.417000 1.00800 0 + 47984 TIP3 7906 TIP3 H2 HT 0.417000 1.00800 0 + 47985 TIP3 7907 TIP3 OH2 OT -0.834000 15.9994 0 + 47986 TIP3 7907 TIP3 H1 HT 0.417000 1.00800 0 + 47987 TIP3 7907 TIP3 H2 HT 0.417000 1.00800 0 + 47988 TIP3 7908 TIP3 OH2 OT -0.834000 15.9994 0 + 47989 TIP3 7908 TIP3 H1 HT 0.417000 1.00800 0 + 47990 TIP3 7908 TIP3 H2 HT 0.417000 1.00800 0 + 47991 TIP3 7909 TIP3 OH2 OT -0.834000 15.9994 0 + 47992 TIP3 7909 TIP3 H1 HT 0.417000 1.00800 0 + 47993 TIP3 7909 TIP3 H2 HT 0.417000 1.00800 0 + 47994 TIP3 7910 TIP3 OH2 OT -0.834000 15.9994 0 + 47995 TIP3 7910 TIP3 H1 HT 0.417000 1.00800 0 + 47996 TIP3 7910 TIP3 H2 HT 0.417000 1.00800 0 + 47997 TIP3 7911 TIP3 OH2 OT -0.834000 15.9994 0 + 47998 TIP3 7911 TIP3 H1 HT 0.417000 1.00800 0 + 47999 TIP3 7911 TIP3 H2 HT 0.417000 1.00800 0 + 48000 TIP3 7912 TIP3 OH2 OT -0.834000 15.9994 0 + 48001 TIP3 7912 TIP3 H1 HT 0.417000 1.00800 0 + 48002 TIP3 7912 TIP3 H2 HT 0.417000 1.00800 0 + 48003 TIP3 7913 TIP3 OH2 OT -0.834000 15.9994 0 + 48004 TIP3 7913 TIP3 H1 HT 0.417000 1.00800 0 + 48005 TIP3 7913 TIP3 H2 HT 0.417000 1.00800 0 + 48006 TIP3 7914 TIP3 OH2 OT -0.834000 15.9994 0 + 48007 TIP3 7914 TIP3 H1 HT 0.417000 1.00800 0 + 48008 TIP3 7914 TIP3 H2 HT 0.417000 1.00800 0 + 48009 TIP3 7915 TIP3 OH2 OT -0.834000 15.9994 0 + 48010 TIP3 7915 TIP3 H1 HT 0.417000 1.00800 0 + 48011 TIP3 7915 TIP3 H2 HT 0.417000 1.00800 0 + 48012 TIP3 7916 TIP3 OH2 OT -0.834000 15.9994 0 + 48013 TIP3 7916 TIP3 H1 HT 0.417000 1.00800 0 + 48014 TIP3 7916 TIP3 H2 HT 0.417000 1.00800 0 + 48015 TIP3 7917 TIP3 OH2 OT -0.834000 15.9994 0 + 48016 TIP3 7917 TIP3 H1 HT 0.417000 1.00800 0 + 48017 TIP3 7917 TIP3 H2 HT 0.417000 1.00800 0 + 48018 TIP3 7918 TIP3 OH2 OT -0.834000 15.9994 0 + 48019 TIP3 7918 TIP3 H1 HT 0.417000 1.00800 0 + 48020 TIP3 7918 TIP3 H2 HT 0.417000 1.00800 0 + 48021 TIP3 7919 TIP3 OH2 OT -0.834000 15.9994 0 + 48022 TIP3 7919 TIP3 H1 HT 0.417000 1.00800 0 + 48023 TIP3 7919 TIP3 H2 HT 0.417000 1.00800 0 + 48024 TIP3 7920 TIP3 OH2 OT -0.834000 15.9994 0 + 48025 TIP3 7920 TIP3 H1 HT 0.417000 1.00800 0 + 48026 TIP3 7920 TIP3 H2 HT 0.417000 1.00800 0 + 48027 TIP3 7921 TIP3 OH2 OT -0.834000 15.9994 0 + 48028 TIP3 7921 TIP3 H1 HT 0.417000 1.00800 0 + 48029 TIP3 7921 TIP3 H2 HT 0.417000 1.00800 0 + 48030 TIP3 7922 TIP3 OH2 OT -0.834000 15.9994 0 + 48031 TIP3 7922 TIP3 H1 HT 0.417000 1.00800 0 + 48032 TIP3 7922 TIP3 H2 HT 0.417000 1.00800 0 + 48033 TIP3 7923 TIP3 OH2 OT -0.834000 15.9994 0 + 48034 TIP3 7923 TIP3 H1 HT 0.417000 1.00800 0 + 48035 TIP3 7923 TIP3 H2 HT 0.417000 1.00800 0 + 48036 TIP3 7924 TIP3 OH2 OT -0.834000 15.9994 0 + 48037 TIP3 7924 TIP3 H1 HT 0.417000 1.00800 0 + 48038 TIP3 7924 TIP3 H2 HT 0.417000 1.00800 0 + 48039 TIP3 7925 TIP3 OH2 OT -0.834000 15.9994 0 + 48040 TIP3 7925 TIP3 H1 HT 0.417000 1.00800 0 + 48041 TIP3 7925 TIP3 H2 HT 0.417000 1.00800 0 + 48042 TIP3 7926 TIP3 OH2 OT -0.834000 15.9994 0 + 48043 TIP3 7926 TIP3 H1 HT 0.417000 1.00800 0 + 48044 TIP3 7926 TIP3 H2 HT 0.417000 1.00800 0 + 48045 TIP3 7927 TIP3 OH2 OT -0.834000 15.9994 0 + 48046 TIP3 7927 TIP3 H1 HT 0.417000 1.00800 0 + 48047 TIP3 7927 TIP3 H2 HT 0.417000 1.00800 0 + 48048 TIP3 7928 TIP3 OH2 OT -0.834000 15.9994 0 + 48049 TIP3 7928 TIP3 H1 HT 0.417000 1.00800 0 + 48050 TIP3 7928 TIP3 H2 HT 0.417000 1.00800 0 + 48051 TIP3 7929 TIP3 OH2 OT -0.834000 15.9994 0 + 48052 TIP3 7929 TIP3 H1 HT 0.417000 1.00800 0 + 48053 TIP3 7929 TIP3 H2 HT 0.417000 1.00800 0 + 48054 TIP3 7930 TIP3 OH2 OT -0.834000 15.9994 0 + 48055 TIP3 7930 TIP3 H1 HT 0.417000 1.00800 0 + 48056 TIP3 7930 TIP3 H2 HT 0.417000 1.00800 0 + 48057 TIP3 7931 TIP3 OH2 OT -0.834000 15.9994 0 + 48058 TIP3 7931 TIP3 H1 HT 0.417000 1.00800 0 + 48059 TIP3 7931 TIP3 H2 HT 0.417000 1.00800 0 + 48060 TIP3 7932 TIP3 OH2 OT -0.834000 15.9994 0 + 48061 TIP3 7932 TIP3 H1 HT 0.417000 1.00800 0 + 48062 TIP3 7932 TIP3 H2 HT 0.417000 1.00800 0 + 48063 TIP3 7933 TIP3 OH2 OT -0.834000 15.9994 0 + 48064 TIP3 7933 TIP3 H1 HT 0.417000 1.00800 0 + 48065 TIP3 7933 TIP3 H2 HT 0.417000 1.00800 0 + 48066 TIP3 7934 TIP3 OH2 OT -0.834000 15.9994 0 + 48067 TIP3 7934 TIP3 H1 HT 0.417000 1.00800 0 + 48068 TIP3 7934 TIP3 H2 HT 0.417000 1.00800 0 + 48069 TIP3 7935 TIP3 OH2 OT -0.834000 15.9994 0 + 48070 TIP3 7935 TIP3 H1 HT 0.417000 1.00800 0 + 48071 TIP3 7935 TIP3 H2 HT 0.417000 1.00800 0 + 48072 TIP3 7936 TIP3 OH2 OT -0.834000 15.9994 0 + 48073 TIP3 7936 TIP3 H1 HT 0.417000 1.00800 0 + 48074 TIP3 7936 TIP3 H2 HT 0.417000 1.00800 0 + 48075 TIP3 7937 TIP3 OH2 OT -0.834000 15.9994 0 + 48076 TIP3 7937 TIP3 H1 HT 0.417000 1.00800 0 + 48077 TIP3 7937 TIP3 H2 HT 0.417000 1.00800 0 + 48078 TIP3 7938 TIP3 OH2 OT -0.834000 15.9994 0 + 48079 TIP3 7938 TIP3 H1 HT 0.417000 1.00800 0 + 48080 TIP3 7938 TIP3 H2 HT 0.417000 1.00800 0 + 48081 TIP3 7939 TIP3 OH2 OT -0.834000 15.9994 0 + 48082 TIP3 7939 TIP3 H1 HT 0.417000 1.00800 0 + 48083 TIP3 7939 TIP3 H2 HT 0.417000 1.00800 0 + 48084 TIP3 7940 TIP3 OH2 OT -0.834000 15.9994 0 + 48085 TIP3 7940 TIP3 H1 HT 0.417000 1.00800 0 + 48086 TIP3 7940 TIP3 H2 HT 0.417000 1.00800 0 + 48087 TIP3 7941 TIP3 OH2 OT -0.834000 15.9994 0 + 48088 TIP3 7941 TIP3 H1 HT 0.417000 1.00800 0 + 48089 TIP3 7941 TIP3 H2 HT 0.417000 1.00800 0 + 48090 TIP3 7942 TIP3 OH2 OT -0.834000 15.9994 0 + 48091 TIP3 7942 TIP3 H1 HT 0.417000 1.00800 0 + 48092 TIP3 7942 TIP3 H2 HT 0.417000 1.00800 0 + 48093 TIP3 7943 TIP3 OH2 OT -0.834000 15.9994 0 + 48094 TIP3 7943 TIP3 H1 HT 0.417000 1.00800 0 + 48095 TIP3 7943 TIP3 H2 HT 0.417000 1.00800 0 + 48096 TIP3 7944 TIP3 OH2 OT -0.834000 15.9994 0 + 48097 TIP3 7944 TIP3 H1 HT 0.417000 1.00800 0 + 48098 TIP3 7944 TIP3 H2 HT 0.417000 1.00800 0 + 48099 TIP3 7945 TIP3 OH2 OT -0.834000 15.9994 0 + 48100 TIP3 7945 TIP3 H1 HT 0.417000 1.00800 0 + 48101 TIP3 7945 TIP3 H2 HT 0.417000 1.00800 0 + 48102 TIP3 7946 TIP3 OH2 OT -0.834000 15.9994 0 + 48103 TIP3 7946 TIP3 H1 HT 0.417000 1.00800 0 + 48104 TIP3 7946 TIP3 H2 HT 0.417000 1.00800 0 + 48105 TIP3 7947 TIP3 OH2 OT -0.834000 15.9994 0 + 48106 TIP3 7947 TIP3 H1 HT 0.417000 1.00800 0 + 48107 TIP3 7947 TIP3 H2 HT 0.417000 1.00800 0 + 48108 TIP3 7948 TIP3 OH2 OT -0.834000 15.9994 0 + 48109 TIP3 7948 TIP3 H1 HT 0.417000 1.00800 0 + 48110 TIP3 7948 TIP3 H2 HT 0.417000 1.00800 0 + 48111 TIP3 7949 TIP3 OH2 OT -0.834000 15.9994 0 + 48112 TIP3 7949 TIP3 H1 HT 0.417000 1.00800 0 + 48113 TIP3 7949 TIP3 H2 HT 0.417000 1.00800 0 + 48114 TIP3 7950 TIP3 OH2 OT -0.834000 15.9994 0 + 48115 TIP3 7950 TIP3 H1 HT 0.417000 1.00800 0 + 48116 TIP3 7950 TIP3 H2 HT 0.417000 1.00800 0 + 48117 TIP3 7951 TIP3 OH2 OT -0.834000 15.9994 0 + 48118 TIP3 7951 TIP3 H1 HT 0.417000 1.00800 0 + 48119 TIP3 7951 TIP3 H2 HT 0.417000 1.00800 0 + 48120 TIP3 7952 TIP3 OH2 OT -0.834000 15.9994 0 + 48121 TIP3 7952 TIP3 H1 HT 0.417000 1.00800 0 + 48122 TIP3 7952 TIP3 H2 HT 0.417000 1.00800 0 + 48123 TIP3 7953 TIP3 OH2 OT -0.834000 15.9994 0 + 48124 TIP3 7953 TIP3 H1 HT 0.417000 1.00800 0 + 48125 TIP3 7953 TIP3 H2 HT 0.417000 1.00800 0 + 48126 TIP3 7954 TIP3 OH2 OT -0.834000 15.9994 0 + 48127 TIP3 7954 TIP3 H1 HT 0.417000 1.00800 0 + 48128 TIP3 7954 TIP3 H2 HT 0.417000 1.00800 0 + 48129 TIP3 7955 TIP3 OH2 OT -0.834000 15.9994 0 + 48130 TIP3 7955 TIP3 H1 HT 0.417000 1.00800 0 + 48131 TIP3 7955 TIP3 H2 HT 0.417000 1.00800 0 + 48132 TIP3 7956 TIP3 OH2 OT -0.834000 15.9994 0 + 48133 TIP3 7956 TIP3 H1 HT 0.417000 1.00800 0 + 48134 TIP3 7956 TIP3 H2 HT 0.417000 1.00800 0 + 48135 TIP3 7957 TIP3 OH2 OT -0.834000 15.9994 0 + 48136 TIP3 7957 TIP3 H1 HT 0.417000 1.00800 0 + 48137 TIP3 7957 TIP3 H2 HT 0.417000 1.00800 0 + 48138 TIP3 7958 TIP3 OH2 OT -0.834000 15.9994 0 + 48139 TIP3 7958 TIP3 H1 HT 0.417000 1.00800 0 + 48140 TIP3 7958 TIP3 H2 HT 0.417000 1.00800 0 + 48141 TIP3 7959 TIP3 OH2 OT -0.834000 15.9994 0 + 48142 TIP3 7959 TIP3 H1 HT 0.417000 1.00800 0 + 48143 TIP3 7959 TIP3 H2 HT 0.417000 1.00800 0 + 48144 TIP3 7960 TIP3 OH2 OT -0.834000 15.9994 0 + 48145 TIP3 7960 TIP3 H1 HT 0.417000 1.00800 0 + 48146 TIP3 7960 TIP3 H2 HT 0.417000 1.00800 0 + 48147 TIP3 7961 TIP3 OH2 OT -0.834000 15.9994 0 + 48148 TIP3 7961 TIP3 H1 HT 0.417000 1.00800 0 + 48149 TIP3 7961 TIP3 H2 HT 0.417000 1.00800 0 + 48150 TIP3 7962 TIP3 OH2 OT -0.834000 15.9994 0 + 48151 TIP3 7962 TIP3 H1 HT 0.417000 1.00800 0 + 48152 TIP3 7962 TIP3 H2 HT 0.417000 1.00800 0 + 48153 TIP3 7963 TIP3 OH2 OT -0.834000 15.9994 0 + 48154 TIP3 7963 TIP3 H1 HT 0.417000 1.00800 0 + 48155 TIP3 7963 TIP3 H2 HT 0.417000 1.00800 0 + 48156 TIP3 7964 TIP3 OH2 OT -0.834000 15.9994 0 + 48157 TIP3 7964 TIP3 H1 HT 0.417000 1.00800 0 + 48158 TIP3 7964 TIP3 H2 HT 0.417000 1.00800 0 + 48159 TIP3 7965 TIP3 OH2 OT -0.834000 15.9994 0 + 48160 TIP3 7965 TIP3 H1 HT 0.417000 1.00800 0 + 48161 TIP3 7965 TIP3 H2 HT 0.417000 1.00800 0 + 48162 TIP3 7966 TIP3 OH2 OT -0.834000 15.9994 0 + 48163 TIP3 7966 TIP3 H1 HT 0.417000 1.00800 0 + 48164 TIP3 7966 TIP3 H2 HT 0.417000 1.00800 0 + 48165 TIP3 7967 TIP3 OH2 OT -0.834000 15.9994 0 + 48166 TIP3 7967 TIP3 H1 HT 0.417000 1.00800 0 + 48167 TIP3 7967 TIP3 H2 HT 0.417000 1.00800 0 + 48168 TIP3 7968 TIP3 OH2 OT -0.834000 15.9994 0 + 48169 TIP3 7968 TIP3 H1 HT 0.417000 1.00800 0 + 48170 TIP3 7968 TIP3 H2 HT 0.417000 1.00800 0 + 48171 TIP3 7969 TIP3 OH2 OT -0.834000 15.9994 0 + 48172 TIP3 7969 TIP3 H1 HT 0.417000 1.00800 0 + 48173 TIP3 7969 TIP3 H2 HT 0.417000 1.00800 0 + 48174 TIP3 7970 TIP3 OH2 OT -0.834000 15.9994 0 + 48175 TIP3 7970 TIP3 H1 HT 0.417000 1.00800 0 + 48176 TIP3 7970 TIP3 H2 HT 0.417000 1.00800 0 + 48177 TIP3 7971 TIP3 OH2 OT -0.834000 15.9994 0 + 48178 TIP3 7971 TIP3 H1 HT 0.417000 1.00800 0 + 48179 TIP3 7971 TIP3 H2 HT 0.417000 1.00800 0 + 48180 TIP3 7972 TIP3 OH2 OT -0.834000 15.9994 0 + 48181 TIP3 7972 TIP3 H1 HT 0.417000 1.00800 0 + 48182 TIP3 7972 TIP3 H2 HT 0.417000 1.00800 0 + 48183 TIP3 7973 TIP3 OH2 OT -0.834000 15.9994 0 + 48184 TIP3 7973 TIP3 H1 HT 0.417000 1.00800 0 + 48185 TIP3 7973 TIP3 H2 HT 0.417000 1.00800 0 + 48186 TIP3 7974 TIP3 OH2 OT -0.834000 15.9994 0 + 48187 TIP3 7974 TIP3 H1 HT 0.417000 1.00800 0 + 48188 TIP3 7974 TIP3 H2 HT 0.417000 1.00800 0 + 48189 TIP3 7975 TIP3 OH2 OT -0.834000 15.9994 0 + 48190 TIP3 7975 TIP3 H1 HT 0.417000 1.00800 0 + 48191 TIP3 7975 TIP3 H2 HT 0.417000 1.00800 0 + 48192 TIP3 7976 TIP3 OH2 OT -0.834000 15.9994 0 + 48193 TIP3 7976 TIP3 H1 HT 0.417000 1.00800 0 + 48194 TIP3 7976 TIP3 H2 HT 0.417000 1.00800 0 + 48195 TIP3 7977 TIP3 OH2 OT -0.834000 15.9994 0 + 48196 TIP3 7977 TIP3 H1 HT 0.417000 1.00800 0 + 48197 TIP3 7977 TIP3 H2 HT 0.417000 1.00800 0 + 48198 TIP3 7978 TIP3 OH2 OT -0.834000 15.9994 0 + 48199 TIP3 7978 TIP3 H1 HT 0.417000 1.00800 0 + 48200 TIP3 7978 TIP3 H2 HT 0.417000 1.00800 0 + 48201 TIP3 7979 TIP3 OH2 OT -0.834000 15.9994 0 + 48202 TIP3 7979 TIP3 H1 HT 0.417000 1.00800 0 + 48203 TIP3 7979 TIP3 H2 HT 0.417000 1.00800 0 + 48204 TIP3 7980 TIP3 OH2 OT -0.834000 15.9994 0 + 48205 TIP3 7980 TIP3 H1 HT 0.417000 1.00800 0 + 48206 TIP3 7980 TIP3 H2 HT 0.417000 1.00800 0 + 48207 TIP3 7981 TIP3 OH2 OT -0.834000 15.9994 0 + 48208 TIP3 7981 TIP3 H1 HT 0.417000 1.00800 0 + 48209 TIP3 7981 TIP3 H2 HT 0.417000 1.00800 0 + 48210 TIP3 7982 TIP3 OH2 OT -0.834000 15.9994 0 + 48211 TIP3 7982 TIP3 H1 HT 0.417000 1.00800 0 + 48212 TIP3 7982 TIP3 H2 HT 0.417000 1.00800 0 + 48213 TIP3 7983 TIP3 OH2 OT -0.834000 15.9994 0 + 48214 TIP3 7983 TIP3 H1 HT 0.417000 1.00800 0 + 48215 TIP3 7983 TIP3 H2 HT 0.417000 1.00800 0 + 48216 TIP3 7984 TIP3 OH2 OT -0.834000 15.9994 0 + 48217 TIP3 7984 TIP3 H1 HT 0.417000 1.00800 0 + 48218 TIP3 7984 TIP3 H2 HT 0.417000 1.00800 0 + 48219 TIP3 7985 TIP3 OH2 OT -0.834000 15.9994 0 + 48220 TIP3 7985 TIP3 H1 HT 0.417000 1.00800 0 + 48221 TIP3 7985 TIP3 H2 HT 0.417000 1.00800 0 + 48222 TIP3 7986 TIP3 OH2 OT -0.834000 15.9994 0 + 48223 TIP3 7986 TIP3 H1 HT 0.417000 1.00800 0 + 48224 TIP3 7986 TIP3 H2 HT 0.417000 1.00800 0 + 48225 TIP3 7987 TIP3 OH2 OT -0.834000 15.9994 0 + 48226 TIP3 7987 TIP3 H1 HT 0.417000 1.00800 0 + 48227 TIP3 7987 TIP3 H2 HT 0.417000 1.00800 0 + 48228 TIP3 7988 TIP3 OH2 OT -0.834000 15.9994 0 + 48229 TIP3 7988 TIP3 H1 HT 0.417000 1.00800 0 + 48230 TIP3 7988 TIP3 H2 HT 0.417000 1.00800 0 + 48231 TIP3 7989 TIP3 OH2 OT -0.834000 15.9994 0 + 48232 TIP3 7989 TIP3 H1 HT 0.417000 1.00800 0 + 48233 TIP3 7989 TIP3 H2 HT 0.417000 1.00800 0 + 48234 TIP3 7990 TIP3 OH2 OT -0.834000 15.9994 0 + 48235 TIP3 7990 TIP3 H1 HT 0.417000 1.00800 0 + 48236 TIP3 7990 TIP3 H2 HT 0.417000 1.00800 0 + 48237 TIP3 7991 TIP3 OH2 OT -0.834000 15.9994 0 + 48238 TIP3 7991 TIP3 H1 HT 0.417000 1.00800 0 + 48239 TIP3 7991 TIP3 H2 HT 0.417000 1.00800 0 + 48240 TIP3 7992 TIP3 OH2 OT -0.834000 15.9994 0 + 48241 TIP3 7992 TIP3 H1 HT 0.417000 1.00800 0 + 48242 TIP3 7992 TIP3 H2 HT 0.417000 1.00800 0 + 48243 TIP3 7993 TIP3 OH2 OT -0.834000 15.9994 0 + 48244 TIP3 7993 TIP3 H1 HT 0.417000 1.00800 0 + 48245 TIP3 7993 TIP3 H2 HT 0.417000 1.00800 0 + 48246 TIP3 7994 TIP3 OH2 OT -0.834000 15.9994 0 + 48247 TIP3 7994 TIP3 H1 HT 0.417000 1.00800 0 + 48248 TIP3 7994 TIP3 H2 HT 0.417000 1.00800 0 + 48249 TIP3 7995 TIP3 OH2 OT -0.834000 15.9994 0 + 48250 TIP3 7995 TIP3 H1 HT 0.417000 1.00800 0 + 48251 TIP3 7995 TIP3 H2 HT 0.417000 1.00800 0 + 48252 TIP3 7996 TIP3 OH2 OT -0.834000 15.9994 0 + 48253 TIP3 7996 TIP3 H1 HT 0.417000 1.00800 0 + 48254 TIP3 7996 TIP3 H2 HT 0.417000 1.00800 0 + 48255 TIP3 7997 TIP3 OH2 OT -0.834000 15.9994 0 + 48256 TIP3 7997 TIP3 H1 HT 0.417000 1.00800 0 + 48257 TIP3 7997 TIP3 H2 HT 0.417000 1.00800 0 + 48258 TIP3 7998 TIP3 OH2 OT -0.834000 15.9994 0 + 48259 TIP3 7998 TIP3 H1 HT 0.417000 1.00800 0 + 48260 TIP3 7998 TIP3 H2 HT 0.417000 1.00800 0 + 48261 TIP3 7999 TIP3 OH2 OT -0.834000 15.9994 0 + 48262 TIP3 7999 TIP3 H1 HT 0.417000 1.00800 0 + 48263 TIP3 7999 TIP3 H2 HT 0.417000 1.00800 0 + 48264 TIP3 8000 TIP3 OH2 OT -0.834000 15.9994 0 + 48265 TIP3 8000 TIP3 H1 HT 0.417000 1.00800 0 + 48266 TIP3 8000 TIP3 H2 HT 0.417000 1.00800 0 + 48267 TIP3 8001 TIP3 OH2 OT -0.834000 15.9994 0 + 48268 TIP3 8001 TIP3 H1 HT 0.417000 1.00800 0 + 48269 TIP3 8001 TIP3 H2 HT 0.417000 1.00800 0 + 48270 TIP3 8002 TIP3 OH2 OT -0.834000 15.9994 0 + 48271 TIP3 8002 TIP3 H1 HT 0.417000 1.00800 0 + 48272 TIP3 8002 TIP3 H2 HT 0.417000 1.00800 0 + 48273 TIP3 8003 TIP3 OH2 OT -0.834000 15.9994 0 + 48274 TIP3 8003 TIP3 H1 HT 0.417000 1.00800 0 + 48275 TIP3 8003 TIP3 H2 HT 0.417000 1.00800 0 + 48276 TIP3 8004 TIP3 OH2 OT -0.834000 15.9994 0 + 48277 TIP3 8004 TIP3 H1 HT 0.417000 1.00800 0 + 48278 TIP3 8004 TIP3 H2 HT 0.417000 1.00800 0 + 48279 TIP3 8005 TIP3 OH2 OT -0.834000 15.9994 0 + 48280 TIP3 8005 TIP3 H1 HT 0.417000 1.00800 0 + 48281 TIP3 8005 TIP3 H2 HT 0.417000 1.00800 0 + 48282 TIP3 8006 TIP3 OH2 OT -0.834000 15.9994 0 + 48283 TIP3 8006 TIP3 H1 HT 0.417000 1.00800 0 + 48284 TIP3 8006 TIP3 H2 HT 0.417000 1.00800 0 + 48285 TIP3 8007 TIP3 OH2 OT -0.834000 15.9994 0 + 48286 TIP3 8007 TIP3 H1 HT 0.417000 1.00800 0 + 48287 TIP3 8007 TIP3 H2 HT 0.417000 1.00800 0 + 48288 TIP3 8008 TIP3 OH2 OT -0.834000 15.9994 0 + 48289 TIP3 8008 TIP3 H1 HT 0.417000 1.00800 0 + 48290 TIP3 8008 TIP3 H2 HT 0.417000 1.00800 0 + 48291 TIP3 8009 TIP3 OH2 OT -0.834000 15.9994 0 + 48292 TIP3 8009 TIP3 H1 HT 0.417000 1.00800 0 + 48293 TIP3 8009 TIP3 H2 HT 0.417000 1.00800 0 + 48294 TIP3 8010 TIP3 OH2 OT -0.834000 15.9994 0 + 48295 TIP3 8010 TIP3 H1 HT 0.417000 1.00800 0 + 48296 TIP3 8010 TIP3 H2 HT 0.417000 1.00800 0 + 48297 TIP3 8011 TIP3 OH2 OT -0.834000 15.9994 0 + 48298 TIP3 8011 TIP3 H1 HT 0.417000 1.00800 0 + 48299 TIP3 8011 TIP3 H2 HT 0.417000 1.00800 0 + 48300 TIP3 8012 TIP3 OH2 OT -0.834000 15.9994 0 + 48301 TIP3 8012 TIP3 H1 HT 0.417000 1.00800 0 + 48302 TIP3 8012 TIP3 H2 HT 0.417000 1.00800 0 + 48303 TIP3 8013 TIP3 OH2 OT -0.834000 15.9994 0 + 48304 TIP3 8013 TIP3 H1 HT 0.417000 1.00800 0 + 48305 TIP3 8013 TIP3 H2 HT 0.417000 1.00800 0 + 48306 TIP3 8014 TIP3 OH2 OT -0.834000 15.9994 0 + 48307 TIP3 8014 TIP3 H1 HT 0.417000 1.00800 0 + 48308 TIP3 8014 TIP3 H2 HT 0.417000 1.00800 0 + 48309 TIP3 8015 TIP3 OH2 OT -0.834000 15.9994 0 + 48310 TIP3 8015 TIP3 H1 HT 0.417000 1.00800 0 + 48311 TIP3 8015 TIP3 H2 HT 0.417000 1.00800 0 + 48312 TIP3 8016 TIP3 OH2 OT -0.834000 15.9994 0 + 48313 TIP3 8016 TIP3 H1 HT 0.417000 1.00800 0 + 48314 TIP3 8016 TIP3 H2 HT 0.417000 1.00800 0 + 48315 TIP3 8017 TIP3 OH2 OT -0.834000 15.9994 0 + 48316 TIP3 8017 TIP3 H1 HT 0.417000 1.00800 0 + 48317 TIP3 8017 TIP3 H2 HT 0.417000 1.00800 0 + 48318 TIP3 8018 TIP3 OH2 OT -0.834000 15.9994 0 + 48319 TIP3 8018 TIP3 H1 HT 0.417000 1.00800 0 + 48320 TIP3 8018 TIP3 H2 HT 0.417000 1.00800 0 + 48321 TIP3 8019 TIP3 OH2 OT -0.834000 15.9994 0 + 48322 TIP3 8019 TIP3 H1 HT 0.417000 1.00800 0 + 48323 TIP3 8019 TIP3 H2 HT 0.417000 1.00800 0 + 48324 TIP3 8020 TIP3 OH2 OT -0.834000 15.9994 0 + 48325 TIP3 8020 TIP3 H1 HT 0.417000 1.00800 0 + 48326 TIP3 8020 TIP3 H2 HT 0.417000 1.00800 0 + 48327 TIP3 8021 TIP3 OH2 OT -0.834000 15.9994 0 + 48328 TIP3 8021 TIP3 H1 HT 0.417000 1.00800 0 + 48329 TIP3 8021 TIP3 H2 HT 0.417000 1.00800 0 + 48330 TIP3 8022 TIP3 OH2 OT -0.834000 15.9994 0 + 48331 TIP3 8022 TIP3 H1 HT 0.417000 1.00800 0 + 48332 TIP3 8022 TIP3 H2 HT 0.417000 1.00800 0 + 48333 TIP3 8023 TIP3 OH2 OT -0.834000 15.9994 0 + 48334 TIP3 8023 TIP3 H1 HT 0.417000 1.00800 0 + 48335 TIP3 8023 TIP3 H2 HT 0.417000 1.00800 0 + 48336 TIP3 8024 TIP3 OH2 OT -0.834000 15.9994 0 + 48337 TIP3 8024 TIP3 H1 HT 0.417000 1.00800 0 + 48338 TIP3 8024 TIP3 H2 HT 0.417000 1.00800 0 + 48339 TIP3 8025 TIP3 OH2 OT -0.834000 15.9994 0 + 48340 TIP3 8025 TIP3 H1 HT 0.417000 1.00800 0 + 48341 TIP3 8025 TIP3 H2 HT 0.417000 1.00800 0 + 48342 TIP3 8026 TIP3 OH2 OT -0.834000 15.9994 0 + 48343 TIP3 8026 TIP3 H1 HT 0.417000 1.00800 0 + 48344 TIP3 8026 TIP3 H2 HT 0.417000 1.00800 0 + 48345 TIP3 8027 TIP3 OH2 OT -0.834000 15.9994 0 + 48346 TIP3 8027 TIP3 H1 HT 0.417000 1.00800 0 + 48347 TIP3 8027 TIP3 H2 HT 0.417000 1.00800 0 + 48348 TIP3 8028 TIP3 OH2 OT -0.834000 15.9994 0 + 48349 TIP3 8028 TIP3 H1 HT 0.417000 1.00800 0 + 48350 TIP3 8028 TIP3 H2 HT 0.417000 1.00800 0 + 48351 TIP3 8029 TIP3 OH2 OT -0.834000 15.9994 0 + 48352 TIP3 8029 TIP3 H1 HT 0.417000 1.00800 0 + 48353 TIP3 8029 TIP3 H2 HT 0.417000 1.00800 0 + 48354 TIP3 8030 TIP3 OH2 OT -0.834000 15.9994 0 + 48355 TIP3 8030 TIP3 H1 HT 0.417000 1.00800 0 + 48356 TIP3 8030 TIP3 H2 HT 0.417000 1.00800 0 + 48357 TIP3 8031 TIP3 OH2 OT -0.834000 15.9994 0 + 48358 TIP3 8031 TIP3 H1 HT 0.417000 1.00800 0 + 48359 TIP3 8031 TIP3 H2 HT 0.417000 1.00800 0 + 48360 TIP3 8032 TIP3 OH2 OT -0.834000 15.9994 0 + 48361 TIP3 8032 TIP3 H1 HT 0.417000 1.00800 0 + 48362 TIP3 8032 TIP3 H2 HT 0.417000 1.00800 0 + 48363 TIP3 8033 TIP3 OH2 OT -0.834000 15.9994 0 + 48364 TIP3 8033 TIP3 H1 HT 0.417000 1.00800 0 + 48365 TIP3 8033 TIP3 H2 HT 0.417000 1.00800 0 + 48366 TIP3 8034 TIP3 OH2 OT -0.834000 15.9994 0 + 48367 TIP3 8034 TIP3 H1 HT 0.417000 1.00800 0 + 48368 TIP3 8034 TIP3 H2 HT 0.417000 1.00800 0 + 48369 TIP3 8035 TIP3 OH2 OT -0.834000 15.9994 0 + 48370 TIP3 8035 TIP3 H1 HT 0.417000 1.00800 0 + 48371 TIP3 8035 TIP3 H2 HT 0.417000 1.00800 0 + 48372 TIP3 8036 TIP3 OH2 OT -0.834000 15.9994 0 + 48373 TIP3 8036 TIP3 H1 HT 0.417000 1.00800 0 + 48374 TIP3 8036 TIP3 H2 HT 0.417000 1.00800 0 + 48375 TIP3 8037 TIP3 OH2 OT -0.834000 15.9994 0 + 48376 TIP3 8037 TIP3 H1 HT 0.417000 1.00800 0 + 48377 TIP3 8037 TIP3 H2 HT 0.417000 1.00800 0 + 48378 TIP3 8038 TIP3 OH2 OT -0.834000 15.9994 0 + 48379 TIP3 8038 TIP3 H1 HT 0.417000 1.00800 0 + 48380 TIP3 8038 TIP3 H2 HT 0.417000 1.00800 0 + 48381 TIP3 8039 TIP3 OH2 OT -0.834000 15.9994 0 + 48382 TIP3 8039 TIP3 H1 HT 0.417000 1.00800 0 + 48383 TIP3 8039 TIP3 H2 HT 0.417000 1.00800 0 + 48384 TIP3 8040 TIP3 OH2 OT -0.834000 15.9994 0 + 48385 TIP3 8040 TIP3 H1 HT 0.417000 1.00800 0 + 48386 TIP3 8040 TIP3 H2 HT 0.417000 1.00800 0 + 48387 TIP3 8041 TIP3 OH2 OT -0.834000 15.9994 0 + 48388 TIP3 8041 TIP3 H1 HT 0.417000 1.00800 0 + 48389 TIP3 8041 TIP3 H2 HT 0.417000 1.00800 0 + 48390 TIP3 8042 TIP3 OH2 OT -0.834000 15.9994 0 + 48391 TIP3 8042 TIP3 H1 HT 0.417000 1.00800 0 + 48392 TIP3 8042 TIP3 H2 HT 0.417000 1.00800 0 + 48393 TIP3 8043 TIP3 OH2 OT -0.834000 15.9994 0 + 48394 TIP3 8043 TIP3 H1 HT 0.417000 1.00800 0 + 48395 TIP3 8043 TIP3 H2 HT 0.417000 1.00800 0 + 48396 TIP3 8044 TIP3 OH2 OT -0.834000 15.9994 0 + 48397 TIP3 8044 TIP3 H1 HT 0.417000 1.00800 0 + 48398 TIP3 8044 TIP3 H2 HT 0.417000 1.00800 0 + 48399 TIP3 8045 TIP3 OH2 OT -0.834000 15.9994 0 + 48400 TIP3 8045 TIP3 H1 HT 0.417000 1.00800 0 + 48401 TIP3 8045 TIP3 H2 HT 0.417000 1.00800 0 + 48402 TIP3 8046 TIP3 OH2 OT -0.834000 15.9994 0 + 48403 TIP3 8046 TIP3 H1 HT 0.417000 1.00800 0 + 48404 TIP3 8046 TIP3 H2 HT 0.417000 1.00800 0 + 48405 TIP3 8047 TIP3 OH2 OT -0.834000 15.9994 0 + 48406 TIP3 8047 TIP3 H1 HT 0.417000 1.00800 0 + 48407 TIP3 8047 TIP3 H2 HT 0.417000 1.00800 0 + 48408 TIP3 8048 TIP3 OH2 OT -0.834000 15.9994 0 + 48409 TIP3 8048 TIP3 H1 HT 0.417000 1.00800 0 + 48410 TIP3 8048 TIP3 H2 HT 0.417000 1.00800 0 + 48411 TIP3 8049 TIP3 OH2 OT -0.834000 15.9994 0 + 48412 TIP3 8049 TIP3 H1 HT 0.417000 1.00800 0 + 48413 TIP3 8049 TIP3 H2 HT 0.417000 1.00800 0 + 48414 TIP3 8050 TIP3 OH2 OT -0.834000 15.9994 0 + 48415 TIP3 8050 TIP3 H1 HT 0.417000 1.00800 0 + 48416 TIP3 8050 TIP3 H2 HT 0.417000 1.00800 0 + 48417 TIP3 8051 TIP3 OH2 OT -0.834000 15.9994 0 + 48418 TIP3 8051 TIP3 H1 HT 0.417000 1.00800 0 + 48419 TIP3 8051 TIP3 H2 HT 0.417000 1.00800 0 + 48420 TIP3 8052 TIP3 OH2 OT -0.834000 15.9994 0 + 48421 TIP3 8052 TIP3 H1 HT 0.417000 1.00800 0 + 48422 TIP3 8052 TIP3 H2 HT 0.417000 1.00800 0 + 48423 TIP3 8053 TIP3 OH2 OT -0.834000 15.9994 0 + 48424 TIP3 8053 TIP3 H1 HT 0.417000 1.00800 0 + 48425 TIP3 8053 TIP3 H2 HT 0.417000 1.00800 0 + 48426 TIP3 8054 TIP3 OH2 OT -0.834000 15.9994 0 + 48427 TIP3 8054 TIP3 H1 HT 0.417000 1.00800 0 + 48428 TIP3 8054 TIP3 H2 HT 0.417000 1.00800 0 + 48429 TIP3 8055 TIP3 OH2 OT -0.834000 15.9994 0 + 48430 TIP3 8055 TIP3 H1 HT 0.417000 1.00800 0 + 48431 TIP3 8055 TIP3 H2 HT 0.417000 1.00800 0 + 48432 TIP3 8056 TIP3 OH2 OT -0.834000 15.9994 0 + 48433 TIP3 8056 TIP3 H1 HT 0.417000 1.00800 0 + 48434 TIP3 8056 TIP3 H2 HT 0.417000 1.00800 0 + 48435 TIP3 8057 TIP3 OH2 OT -0.834000 15.9994 0 + 48436 TIP3 8057 TIP3 H1 HT 0.417000 1.00800 0 + 48437 TIP3 8057 TIP3 H2 HT 0.417000 1.00800 0 + 48438 TIP3 8058 TIP3 OH2 OT -0.834000 15.9994 0 + 48439 TIP3 8058 TIP3 H1 HT 0.417000 1.00800 0 + 48440 TIP3 8058 TIP3 H2 HT 0.417000 1.00800 0 + 48441 TIP3 8059 TIP3 OH2 OT -0.834000 15.9994 0 + 48442 TIP3 8059 TIP3 H1 HT 0.417000 1.00800 0 + 48443 TIP3 8059 TIP3 H2 HT 0.417000 1.00800 0 + 48444 TIP3 8060 TIP3 OH2 OT -0.834000 15.9994 0 + 48445 TIP3 8060 TIP3 H1 HT 0.417000 1.00800 0 + 48446 TIP3 8060 TIP3 H2 HT 0.417000 1.00800 0 + 48447 TIP3 8061 TIP3 OH2 OT -0.834000 15.9994 0 + 48448 TIP3 8061 TIP3 H1 HT 0.417000 1.00800 0 + 48449 TIP3 8061 TIP3 H2 HT 0.417000 1.00800 0 + 48450 TIP3 8062 TIP3 OH2 OT -0.834000 15.9994 0 + 48451 TIP3 8062 TIP3 H1 HT 0.417000 1.00800 0 + 48452 TIP3 8062 TIP3 H2 HT 0.417000 1.00800 0 + 48453 TIP3 8063 TIP3 OH2 OT -0.834000 15.9994 0 + 48454 TIP3 8063 TIP3 H1 HT 0.417000 1.00800 0 + 48455 TIP3 8063 TIP3 H2 HT 0.417000 1.00800 0 + 48456 TIP3 8064 TIP3 OH2 OT -0.834000 15.9994 0 + 48457 TIP3 8064 TIP3 H1 HT 0.417000 1.00800 0 + 48458 TIP3 8064 TIP3 H2 HT 0.417000 1.00800 0 + 48459 TIP3 8065 TIP3 OH2 OT -0.834000 15.9994 0 + 48460 TIP3 8065 TIP3 H1 HT 0.417000 1.00800 0 + 48461 TIP3 8065 TIP3 H2 HT 0.417000 1.00800 0 + 48462 TIP3 8066 TIP3 OH2 OT -0.834000 15.9994 0 + 48463 TIP3 8066 TIP3 H1 HT 0.417000 1.00800 0 + 48464 TIP3 8066 TIP3 H2 HT 0.417000 1.00800 0 + 48465 TIP3 8067 TIP3 OH2 OT -0.834000 15.9994 0 + 48466 TIP3 8067 TIP3 H1 HT 0.417000 1.00800 0 + 48467 TIP3 8067 TIP3 H2 HT 0.417000 1.00800 0 + 48468 TIP3 8068 TIP3 OH2 OT -0.834000 15.9994 0 + 48469 TIP3 8068 TIP3 H1 HT 0.417000 1.00800 0 + 48470 TIP3 8068 TIP3 H2 HT 0.417000 1.00800 0 + 48471 TIP3 8069 TIP3 OH2 OT -0.834000 15.9994 0 + 48472 TIP3 8069 TIP3 H1 HT 0.417000 1.00800 0 + 48473 TIP3 8069 TIP3 H2 HT 0.417000 1.00800 0 + 48474 TIP3 8070 TIP3 OH2 OT -0.834000 15.9994 0 + 48475 TIP3 8070 TIP3 H1 HT 0.417000 1.00800 0 + 48476 TIP3 8070 TIP3 H2 HT 0.417000 1.00800 0 + 48477 TIP3 8071 TIP3 OH2 OT -0.834000 15.9994 0 + 48478 TIP3 8071 TIP3 H1 HT 0.417000 1.00800 0 + 48479 TIP3 8071 TIP3 H2 HT 0.417000 1.00800 0 + 48480 TIP3 8072 TIP3 OH2 OT -0.834000 15.9994 0 + 48481 TIP3 8072 TIP3 H1 HT 0.417000 1.00800 0 + 48482 TIP3 8072 TIP3 H2 HT 0.417000 1.00800 0 + 48483 TIP3 8073 TIP3 OH2 OT -0.834000 15.9994 0 + 48484 TIP3 8073 TIP3 H1 HT 0.417000 1.00800 0 + 48485 TIP3 8073 TIP3 H2 HT 0.417000 1.00800 0 + 48486 TIP3 8074 TIP3 OH2 OT -0.834000 15.9994 0 + 48487 TIP3 8074 TIP3 H1 HT 0.417000 1.00800 0 + 48488 TIP3 8074 TIP3 H2 HT 0.417000 1.00800 0 + 48489 TIP3 8075 TIP3 OH2 OT -0.834000 15.9994 0 + 48490 TIP3 8075 TIP3 H1 HT 0.417000 1.00800 0 + 48491 TIP3 8075 TIP3 H2 HT 0.417000 1.00800 0 + 48492 TIP3 8076 TIP3 OH2 OT -0.834000 15.9994 0 + 48493 TIP3 8076 TIP3 H1 HT 0.417000 1.00800 0 + 48494 TIP3 8076 TIP3 H2 HT 0.417000 1.00800 0 + 48495 TIP3 8077 TIP3 OH2 OT -0.834000 15.9994 0 + 48496 TIP3 8077 TIP3 H1 HT 0.417000 1.00800 0 + 48497 TIP3 8077 TIP3 H2 HT 0.417000 1.00800 0 + 48498 TIP3 8078 TIP3 OH2 OT -0.834000 15.9994 0 + 48499 TIP3 8078 TIP3 H1 HT 0.417000 1.00800 0 + 48500 TIP3 8078 TIP3 H2 HT 0.417000 1.00800 0 + 48501 TIP3 8079 TIP3 OH2 OT -0.834000 15.9994 0 + 48502 TIP3 8079 TIP3 H1 HT 0.417000 1.00800 0 + 48503 TIP3 8079 TIP3 H2 HT 0.417000 1.00800 0 + 48504 TIP3 8080 TIP3 OH2 OT -0.834000 15.9994 0 + 48505 TIP3 8080 TIP3 H1 HT 0.417000 1.00800 0 + 48506 TIP3 8080 TIP3 H2 HT 0.417000 1.00800 0 + 48507 TIP3 8081 TIP3 OH2 OT -0.834000 15.9994 0 + 48508 TIP3 8081 TIP3 H1 HT 0.417000 1.00800 0 + 48509 TIP3 8081 TIP3 H2 HT 0.417000 1.00800 0 + 48510 TIP3 8082 TIP3 OH2 OT -0.834000 15.9994 0 + 48511 TIP3 8082 TIP3 H1 HT 0.417000 1.00800 0 + 48512 TIP3 8082 TIP3 H2 HT 0.417000 1.00800 0 + 48513 TIP3 8083 TIP3 OH2 OT -0.834000 15.9994 0 + 48514 TIP3 8083 TIP3 H1 HT 0.417000 1.00800 0 + 48515 TIP3 8083 TIP3 H2 HT 0.417000 1.00800 0 + 48516 TIP3 8084 TIP3 OH2 OT -0.834000 15.9994 0 + 48517 TIP3 8084 TIP3 H1 HT 0.417000 1.00800 0 + 48518 TIP3 8084 TIP3 H2 HT 0.417000 1.00800 0 + 48519 TIP3 8085 TIP3 OH2 OT -0.834000 15.9994 0 + 48520 TIP3 8085 TIP3 H1 HT 0.417000 1.00800 0 + 48521 TIP3 8085 TIP3 H2 HT 0.417000 1.00800 0 + 48522 TIP3 8086 TIP3 OH2 OT -0.834000 15.9994 0 + 48523 TIP3 8086 TIP3 H1 HT 0.417000 1.00800 0 + 48524 TIP3 8086 TIP3 H2 HT 0.417000 1.00800 0 + 48525 TIP3 8087 TIP3 OH2 OT -0.834000 15.9994 0 + 48526 TIP3 8087 TIP3 H1 HT 0.417000 1.00800 0 + 48527 TIP3 8087 TIP3 H2 HT 0.417000 1.00800 0 + 48528 TIP3 8088 TIP3 OH2 OT -0.834000 15.9994 0 + 48529 TIP3 8088 TIP3 H1 HT 0.417000 1.00800 0 + 48530 TIP3 8088 TIP3 H2 HT 0.417000 1.00800 0 + 48531 TIP3 8089 TIP3 OH2 OT -0.834000 15.9994 0 + 48532 TIP3 8089 TIP3 H1 HT 0.417000 1.00800 0 + 48533 TIP3 8089 TIP3 H2 HT 0.417000 1.00800 0 + 48534 TIP3 8090 TIP3 OH2 OT -0.834000 15.9994 0 + 48535 TIP3 8090 TIP3 H1 HT 0.417000 1.00800 0 + 48536 TIP3 8090 TIP3 H2 HT 0.417000 1.00800 0 + 48537 TIP3 8091 TIP3 OH2 OT -0.834000 15.9994 0 + 48538 TIP3 8091 TIP3 H1 HT 0.417000 1.00800 0 + 48539 TIP3 8091 TIP3 H2 HT 0.417000 1.00800 0 + 48540 TIP3 8092 TIP3 OH2 OT -0.834000 15.9994 0 + 48541 TIP3 8092 TIP3 H1 HT 0.417000 1.00800 0 + 48542 TIP3 8092 TIP3 H2 HT 0.417000 1.00800 0 + 48543 TIP3 8093 TIP3 OH2 OT -0.834000 15.9994 0 + 48544 TIP3 8093 TIP3 H1 HT 0.417000 1.00800 0 + 48545 TIP3 8093 TIP3 H2 HT 0.417000 1.00800 0 + 48546 TIP3 8094 TIP3 OH2 OT -0.834000 15.9994 0 + 48547 TIP3 8094 TIP3 H1 HT 0.417000 1.00800 0 + 48548 TIP3 8094 TIP3 H2 HT 0.417000 1.00800 0 + 48549 TIP3 8095 TIP3 OH2 OT -0.834000 15.9994 0 + 48550 TIP3 8095 TIP3 H1 HT 0.417000 1.00800 0 + 48551 TIP3 8095 TIP3 H2 HT 0.417000 1.00800 0 + 48552 TIP3 8096 TIP3 OH2 OT -0.834000 15.9994 0 + 48553 TIP3 8096 TIP3 H1 HT 0.417000 1.00800 0 + 48554 TIP3 8096 TIP3 H2 HT 0.417000 1.00800 0 + 48555 TIP3 8097 TIP3 OH2 OT -0.834000 15.9994 0 + 48556 TIP3 8097 TIP3 H1 HT 0.417000 1.00800 0 + 48557 TIP3 8097 TIP3 H2 HT 0.417000 1.00800 0 + 48558 TIP3 8098 TIP3 OH2 OT -0.834000 15.9994 0 + 48559 TIP3 8098 TIP3 H1 HT 0.417000 1.00800 0 + 48560 TIP3 8098 TIP3 H2 HT 0.417000 1.00800 0 + 48561 TIP3 8099 TIP3 OH2 OT -0.834000 15.9994 0 + 48562 TIP3 8099 TIP3 H1 HT 0.417000 1.00800 0 + 48563 TIP3 8099 TIP3 H2 HT 0.417000 1.00800 0 + 48564 TIP3 8100 TIP3 OH2 OT -0.834000 15.9994 0 + 48565 TIP3 8100 TIP3 H1 HT 0.417000 1.00800 0 + 48566 TIP3 8100 TIP3 H2 HT 0.417000 1.00800 0 + 48567 TIP3 8101 TIP3 OH2 OT -0.834000 15.9994 0 + 48568 TIP3 8101 TIP3 H1 HT 0.417000 1.00800 0 + 48569 TIP3 8101 TIP3 H2 HT 0.417000 1.00800 0 + 48570 TIP3 8102 TIP3 OH2 OT -0.834000 15.9994 0 + 48571 TIP3 8102 TIP3 H1 HT 0.417000 1.00800 0 + 48572 TIP3 8102 TIP3 H2 HT 0.417000 1.00800 0 + 48573 TIP3 8103 TIP3 OH2 OT -0.834000 15.9994 0 + 48574 TIP3 8103 TIP3 H1 HT 0.417000 1.00800 0 + 48575 TIP3 8103 TIP3 H2 HT 0.417000 1.00800 0 + 48576 TIP3 8104 TIP3 OH2 OT -0.834000 15.9994 0 + 48577 TIP3 8104 TIP3 H1 HT 0.417000 1.00800 0 + 48578 TIP3 8104 TIP3 H2 HT 0.417000 1.00800 0 + 48579 TIP3 8105 TIP3 OH2 OT -0.834000 15.9994 0 + 48580 TIP3 8105 TIP3 H1 HT 0.417000 1.00800 0 + 48581 TIP3 8105 TIP3 H2 HT 0.417000 1.00800 0 + 48582 TIP3 8106 TIP3 OH2 OT -0.834000 15.9994 0 + 48583 TIP3 8106 TIP3 H1 HT 0.417000 1.00800 0 + 48584 TIP3 8106 TIP3 H2 HT 0.417000 1.00800 0 + 48585 TIP3 8107 TIP3 OH2 OT -0.834000 15.9994 0 + 48586 TIP3 8107 TIP3 H1 HT 0.417000 1.00800 0 + 48587 TIP3 8107 TIP3 H2 HT 0.417000 1.00800 0 + 48588 TIP3 8108 TIP3 OH2 OT -0.834000 15.9994 0 + 48589 TIP3 8108 TIP3 H1 HT 0.417000 1.00800 0 + 48590 TIP3 8108 TIP3 H2 HT 0.417000 1.00800 0 + 48591 TIP3 8109 TIP3 OH2 OT -0.834000 15.9994 0 + 48592 TIP3 8109 TIP3 H1 HT 0.417000 1.00800 0 + 48593 TIP3 8109 TIP3 H2 HT 0.417000 1.00800 0 + 48594 TIP3 8110 TIP3 OH2 OT -0.834000 15.9994 0 + 48595 TIP3 8110 TIP3 H1 HT 0.417000 1.00800 0 + 48596 TIP3 8110 TIP3 H2 HT 0.417000 1.00800 0 + 48597 TIP3 8111 TIP3 OH2 OT -0.834000 15.9994 0 + 48598 TIP3 8111 TIP3 H1 HT 0.417000 1.00800 0 + 48599 TIP3 8111 TIP3 H2 HT 0.417000 1.00800 0 + 48600 TIP3 8112 TIP3 OH2 OT -0.834000 15.9994 0 + 48601 TIP3 8112 TIP3 H1 HT 0.417000 1.00800 0 + 48602 TIP3 8112 TIP3 H2 HT 0.417000 1.00800 0 + 48603 TIP3 8113 TIP3 OH2 OT -0.834000 15.9994 0 + 48604 TIP3 8113 TIP3 H1 HT 0.417000 1.00800 0 + 48605 TIP3 8113 TIP3 H2 HT 0.417000 1.00800 0 + 48606 TIP3 8114 TIP3 OH2 OT -0.834000 15.9994 0 + 48607 TIP3 8114 TIP3 H1 HT 0.417000 1.00800 0 + 48608 TIP3 8114 TIP3 H2 HT 0.417000 1.00800 0 + 48609 TIP3 8115 TIP3 OH2 OT -0.834000 15.9994 0 + 48610 TIP3 8115 TIP3 H1 HT 0.417000 1.00800 0 + 48611 TIP3 8115 TIP3 H2 HT 0.417000 1.00800 0 + 48612 TIP3 8116 TIP3 OH2 OT -0.834000 15.9994 0 + 48613 TIP3 8116 TIP3 H1 HT 0.417000 1.00800 0 + 48614 TIP3 8116 TIP3 H2 HT 0.417000 1.00800 0 + 48615 TIP3 8117 TIP3 OH2 OT -0.834000 15.9994 0 + 48616 TIP3 8117 TIP3 H1 HT 0.417000 1.00800 0 + 48617 TIP3 8117 TIP3 H2 HT 0.417000 1.00800 0 + 48618 TIP3 8118 TIP3 OH2 OT -0.834000 15.9994 0 + 48619 TIP3 8118 TIP3 H1 HT 0.417000 1.00800 0 + 48620 TIP3 8118 TIP3 H2 HT 0.417000 1.00800 0 + 48621 TIP3 8119 TIP3 OH2 OT -0.834000 15.9994 0 + 48622 TIP3 8119 TIP3 H1 HT 0.417000 1.00800 0 + 48623 TIP3 8119 TIP3 H2 HT 0.417000 1.00800 0 + 48624 TIP3 8120 TIP3 OH2 OT -0.834000 15.9994 0 + 48625 TIP3 8120 TIP3 H1 HT 0.417000 1.00800 0 + 48626 TIP3 8120 TIP3 H2 HT 0.417000 1.00800 0 + 48627 TIP3 8121 TIP3 OH2 OT -0.834000 15.9994 0 + 48628 TIP3 8121 TIP3 H1 HT 0.417000 1.00800 0 + 48629 TIP3 8121 TIP3 H2 HT 0.417000 1.00800 0 + 48630 TIP3 8122 TIP3 OH2 OT -0.834000 15.9994 0 + 48631 TIP3 8122 TIP3 H1 HT 0.417000 1.00800 0 + 48632 TIP3 8122 TIP3 H2 HT 0.417000 1.00800 0 + 48633 TIP3 8123 TIP3 OH2 OT -0.834000 15.9994 0 + 48634 TIP3 8123 TIP3 H1 HT 0.417000 1.00800 0 + 48635 TIP3 8123 TIP3 H2 HT 0.417000 1.00800 0 + 48636 TIP3 8124 TIP3 OH2 OT -0.834000 15.9994 0 + 48637 TIP3 8124 TIP3 H1 HT 0.417000 1.00800 0 + 48638 TIP3 8124 TIP3 H2 HT 0.417000 1.00800 0 + 48639 TIP3 8125 TIP3 OH2 OT -0.834000 15.9994 0 + 48640 TIP3 8125 TIP3 H1 HT 0.417000 1.00800 0 + 48641 TIP3 8125 TIP3 H2 HT 0.417000 1.00800 0 + 48642 TIP3 8126 TIP3 OH2 OT -0.834000 15.9994 0 + 48643 TIP3 8126 TIP3 H1 HT 0.417000 1.00800 0 + 48644 TIP3 8126 TIP3 H2 HT 0.417000 1.00800 0 + 48645 TIP3 8127 TIP3 OH2 OT -0.834000 15.9994 0 + 48646 TIP3 8127 TIP3 H1 HT 0.417000 1.00800 0 + 48647 TIP3 8127 TIP3 H2 HT 0.417000 1.00800 0 + 48648 TIP3 8128 TIP3 OH2 OT -0.834000 15.9994 0 + 48649 TIP3 8128 TIP3 H1 HT 0.417000 1.00800 0 + 48650 TIP3 8128 TIP3 H2 HT 0.417000 1.00800 0 + 48651 TIP3 8129 TIP3 OH2 OT -0.834000 15.9994 0 + 48652 TIP3 8129 TIP3 H1 HT 0.417000 1.00800 0 + 48653 TIP3 8129 TIP3 H2 HT 0.417000 1.00800 0 + 48654 TIP3 8130 TIP3 OH2 OT -0.834000 15.9994 0 + 48655 TIP3 8130 TIP3 H1 HT 0.417000 1.00800 0 + 48656 TIP3 8130 TIP3 H2 HT 0.417000 1.00800 0 + 48657 TIP3 8131 TIP3 OH2 OT -0.834000 15.9994 0 + 48658 TIP3 8131 TIP3 H1 HT 0.417000 1.00800 0 + 48659 TIP3 8131 TIP3 H2 HT 0.417000 1.00800 0 + 48660 TIP3 8132 TIP3 OH2 OT -0.834000 15.9994 0 + 48661 TIP3 8132 TIP3 H1 HT 0.417000 1.00800 0 + 48662 TIP3 8132 TIP3 H2 HT 0.417000 1.00800 0 + 48663 TIP3 8133 TIP3 OH2 OT -0.834000 15.9994 0 + 48664 TIP3 8133 TIP3 H1 HT 0.417000 1.00800 0 + 48665 TIP3 8133 TIP3 H2 HT 0.417000 1.00800 0 + 48666 TIP3 8134 TIP3 OH2 OT -0.834000 15.9994 0 + 48667 TIP3 8134 TIP3 H1 HT 0.417000 1.00800 0 + 48668 TIP3 8134 TIP3 H2 HT 0.417000 1.00800 0 + 48669 TIP3 8135 TIP3 OH2 OT -0.834000 15.9994 0 + 48670 TIP3 8135 TIP3 H1 HT 0.417000 1.00800 0 + 48671 TIP3 8135 TIP3 H2 HT 0.417000 1.00800 0 + 48672 TIP3 8136 TIP3 OH2 OT -0.834000 15.9994 0 + 48673 TIP3 8136 TIP3 H1 HT 0.417000 1.00800 0 + 48674 TIP3 8136 TIP3 H2 HT 0.417000 1.00800 0 + 48675 TIP3 8137 TIP3 OH2 OT -0.834000 15.9994 0 + 48676 TIP3 8137 TIP3 H1 HT 0.417000 1.00800 0 + 48677 TIP3 8137 TIP3 H2 HT 0.417000 1.00800 0 + 48678 TIP3 8138 TIP3 OH2 OT -0.834000 15.9994 0 + 48679 TIP3 8138 TIP3 H1 HT 0.417000 1.00800 0 + 48680 TIP3 8138 TIP3 H2 HT 0.417000 1.00800 0 + 48681 TIP3 8139 TIP3 OH2 OT -0.834000 15.9994 0 + 48682 TIP3 8139 TIP3 H1 HT 0.417000 1.00800 0 + 48683 TIP3 8139 TIP3 H2 HT 0.417000 1.00800 0 + 48684 TIP3 8140 TIP3 OH2 OT -0.834000 15.9994 0 + 48685 TIP3 8140 TIP3 H1 HT 0.417000 1.00800 0 + 48686 TIP3 8140 TIP3 H2 HT 0.417000 1.00800 0 + 48687 TIP3 8141 TIP3 OH2 OT -0.834000 15.9994 0 + 48688 TIP3 8141 TIP3 H1 HT 0.417000 1.00800 0 + 48689 TIP3 8141 TIP3 H2 HT 0.417000 1.00800 0 + 48690 TIP3 8142 TIP3 OH2 OT -0.834000 15.9994 0 + 48691 TIP3 8142 TIP3 H1 HT 0.417000 1.00800 0 + 48692 TIP3 8142 TIP3 H2 HT 0.417000 1.00800 0 + 48693 TIP3 8143 TIP3 OH2 OT -0.834000 15.9994 0 + 48694 TIP3 8143 TIP3 H1 HT 0.417000 1.00800 0 + 48695 TIP3 8143 TIP3 H2 HT 0.417000 1.00800 0 + 48696 TIP3 8144 TIP3 OH2 OT -0.834000 15.9994 0 + 48697 TIP3 8144 TIP3 H1 HT 0.417000 1.00800 0 + 48698 TIP3 8144 TIP3 H2 HT 0.417000 1.00800 0 + 48699 TIP3 8145 TIP3 OH2 OT -0.834000 15.9994 0 + 48700 TIP3 8145 TIP3 H1 HT 0.417000 1.00800 0 + 48701 TIP3 8145 TIP3 H2 HT 0.417000 1.00800 0 + 48702 TIP3 8146 TIP3 OH2 OT -0.834000 15.9994 0 + 48703 TIP3 8146 TIP3 H1 HT 0.417000 1.00800 0 + 48704 TIP3 8146 TIP3 H2 HT 0.417000 1.00800 0 + 48705 TIP3 8147 TIP3 OH2 OT -0.834000 15.9994 0 + 48706 TIP3 8147 TIP3 H1 HT 0.417000 1.00800 0 + 48707 TIP3 8147 TIP3 H2 HT 0.417000 1.00800 0 + 48708 TIP3 8148 TIP3 OH2 OT -0.834000 15.9994 0 + 48709 TIP3 8148 TIP3 H1 HT 0.417000 1.00800 0 + 48710 TIP3 8148 TIP3 H2 HT 0.417000 1.00800 0 + 48711 TIP3 8149 TIP3 OH2 OT -0.834000 15.9994 0 + 48712 TIP3 8149 TIP3 H1 HT 0.417000 1.00800 0 + 48713 TIP3 8149 TIP3 H2 HT 0.417000 1.00800 0 + 48714 TIP3 8150 TIP3 OH2 OT -0.834000 15.9994 0 + 48715 TIP3 8150 TIP3 H1 HT 0.417000 1.00800 0 + 48716 TIP3 8150 TIP3 H2 HT 0.417000 1.00800 0 + 48717 TIP3 8151 TIP3 OH2 OT -0.834000 15.9994 0 + 48718 TIP3 8151 TIP3 H1 HT 0.417000 1.00800 0 + 48719 TIP3 8151 TIP3 H2 HT 0.417000 1.00800 0 + 48720 TIP3 8152 TIP3 OH2 OT -0.834000 15.9994 0 + 48721 TIP3 8152 TIP3 H1 HT 0.417000 1.00800 0 + 48722 TIP3 8152 TIP3 H2 HT 0.417000 1.00800 0 + 48723 TIP3 8153 TIP3 OH2 OT -0.834000 15.9994 0 + 48724 TIP3 8153 TIP3 H1 HT 0.417000 1.00800 0 + 48725 TIP3 8153 TIP3 H2 HT 0.417000 1.00800 0 + 48726 TIP3 8154 TIP3 OH2 OT -0.834000 15.9994 0 + 48727 TIP3 8154 TIP3 H1 HT 0.417000 1.00800 0 + 48728 TIP3 8154 TIP3 H2 HT 0.417000 1.00800 0 + 48729 TIP3 8155 TIP3 OH2 OT -0.834000 15.9994 0 + 48730 TIP3 8155 TIP3 H1 HT 0.417000 1.00800 0 + 48731 TIP3 8155 TIP3 H2 HT 0.417000 1.00800 0 + 48732 TIP3 8156 TIP3 OH2 OT -0.834000 15.9994 0 + 48733 TIP3 8156 TIP3 H1 HT 0.417000 1.00800 0 + 48734 TIP3 8156 TIP3 H2 HT 0.417000 1.00800 0 + 48735 TIP3 8157 TIP3 OH2 OT -0.834000 15.9994 0 + 48736 TIP3 8157 TIP3 H1 HT 0.417000 1.00800 0 + 48737 TIP3 8157 TIP3 H2 HT 0.417000 1.00800 0 + 48738 TIP3 8158 TIP3 OH2 OT -0.834000 15.9994 0 + 48739 TIP3 8158 TIP3 H1 HT 0.417000 1.00800 0 + 48740 TIP3 8158 TIP3 H2 HT 0.417000 1.00800 0 + 48741 TIP3 8159 TIP3 OH2 OT -0.834000 15.9994 0 + 48742 TIP3 8159 TIP3 H1 HT 0.417000 1.00800 0 + 48743 TIP3 8159 TIP3 H2 HT 0.417000 1.00800 0 + 48744 TIP3 8160 TIP3 OH2 OT -0.834000 15.9994 0 + 48745 TIP3 8160 TIP3 H1 HT 0.417000 1.00800 0 + 48746 TIP3 8160 TIP3 H2 HT 0.417000 1.00800 0 + 48747 TIP3 8161 TIP3 OH2 OT -0.834000 15.9994 0 + 48748 TIP3 8161 TIP3 H1 HT 0.417000 1.00800 0 + 48749 TIP3 8161 TIP3 H2 HT 0.417000 1.00800 0 + 48750 TIP3 8162 TIP3 OH2 OT -0.834000 15.9994 0 + 48751 TIP3 8162 TIP3 H1 HT 0.417000 1.00800 0 + 48752 TIP3 8162 TIP3 H2 HT 0.417000 1.00800 0 + 48753 TIP3 8163 TIP3 OH2 OT -0.834000 15.9994 0 + 48754 TIP3 8163 TIP3 H1 HT 0.417000 1.00800 0 + 48755 TIP3 8163 TIP3 H2 HT 0.417000 1.00800 0 + 48756 TIP3 8164 TIP3 OH2 OT -0.834000 15.9994 0 + 48757 TIP3 8164 TIP3 H1 HT 0.417000 1.00800 0 + 48758 TIP3 8164 TIP3 H2 HT 0.417000 1.00800 0 + 48759 TIP3 8165 TIP3 OH2 OT -0.834000 15.9994 0 + 48760 TIP3 8165 TIP3 H1 HT 0.417000 1.00800 0 + 48761 TIP3 8165 TIP3 H2 HT 0.417000 1.00800 0 + 48762 TIP3 8166 TIP3 OH2 OT -0.834000 15.9994 0 + 48763 TIP3 8166 TIP3 H1 HT 0.417000 1.00800 0 + 48764 TIP3 8166 TIP3 H2 HT 0.417000 1.00800 0 + 48765 TIP3 8167 TIP3 OH2 OT -0.834000 15.9994 0 + 48766 TIP3 8167 TIP3 H1 HT 0.417000 1.00800 0 + 48767 TIP3 8167 TIP3 H2 HT 0.417000 1.00800 0 + 48768 TIP3 8168 TIP3 OH2 OT -0.834000 15.9994 0 + 48769 TIP3 8168 TIP3 H1 HT 0.417000 1.00800 0 + 48770 TIP3 8168 TIP3 H2 HT 0.417000 1.00800 0 + 48771 TIP3 8169 TIP3 OH2 OT -0.834000 15.9994 0 + 48772 TIP3 8169 TIP3 H1 HT 0.417000 1.00800 0 + 48773 TIP3 8169 TIP3 H2 HT 0.417000 1.00800 0 + 48774 TIP3 8170 TIP3 OH2 OT -0.834000 15.9994 0 + 48775 TIP3 8170 TIP3 H1 HT 0.417000 1.00800 0 + 48776 TIP3 8170 TIP3 H2 HT 0.417000 1.00800 0 + 48777 TIP3 8171 TIP3 OH2 OT -0.834000 15.9994 0 + 48778 TIP3 8171 TIP3 H1 HT 0.417000 1.00800 0 + 48779 TIP3 8171 TIP3 H2 HT 0.417000 1.00800 0 + 48780 TIP3 8172 TIP3 OH2 OT -0.834000 15.9994 0 + 48781 TIP3 8172 TIP3 H1 HT 0.417000 1.00800 0 + 48782 TIP3 8172 TIP3 H2 HT 0.417000 1.00800 0 + 48783 TIP3 8173 TIP3 OH2 OT -0.834000 15.9994 0 + 48784 TIP3 8173 TIP3 H1 HT 0.417000 1.00800 0 + 48785 TIP3 8173 TIP3 H2 HT 0.417000 1.00800 0 + 48786 TIP3 8174 TIP3 OH2 OT -0.834000 15.9994 0 + 48787 TIP3 8174 TIP3 H1 HT 0.417000 1.00800 0 + 48788 TIP3 8174 TIP3 H2 HT 0.417000 1.00800 0 + 48789 TIP3 8175 TIP3 OH2 OT -0.834000 15.9994 0 + 48790 TIP3 8175 TIP3 H1 HT 0.417000 1.00800 0 + 48791 TIP3 8175 TIP3 H2 HT 0.417000 1.00800 0 + 48792 TIP3 8176 TIP3 OH2 OT -0.834000 15.9994 0 + 48793 TIP3 8176 TIP3 H1 HT 0.417000 1.00800 0 + 48794 TIP3 8176 TIP3 H2 HT 0.417000 1.00800 0 + 48795 TIP3 8177 TIP3 OH2 OT -0.834000 15.9994 0 + 48796 TIP3 8177 TIP3 H1 HT 0.417000 1.00800 0 + 48797 TIP3 8177 TIP3 H2 HT 0.417000 1.00800 0 + 48798 TIP3 8178 TIP3 OH2 OT -0.834000 15.9994 0 + 48799 TIP3 8178 TIP3 H1 HT 0.417000 1.00800 0 + 48800 TIP3 8178 TIP3 H2 HT 0.417000 1.00800 0 + 48801 TIP3 8179 TIP3 OH2 OT -0.834000 15.9994 0 + 48802 TIP3 8179 TIP3 H1 HT 0.417000 1.00800 0 + 48803 TIP3 8179 TIP3 H2 HT 0.417000 1.00800 0 + 48804 TIP3 8180 TIP3 OH2 OT -0.834000 15.9994 0 + 48805 TIP3 8180 TIP3 H1 HT 0.417000 1.00800 0 + 48806 TIP3 8180 TIP3 H2 HT 0.417000 1.00800 0 + 48807 TIP3 8181 TIP3 OH2 OT -0.834000 15.9994 0 + 48808 TIP3 8181 TIP3 H1 HT 0.417000 1.00800 0 + 48809 TIP3 8181 TIP3 H2 HT 0.417000 1.00800 0 + 48810 TIP3 8182 TIP3 OH2 OT -0.834000 15.9994 0 + 48811 TIP3 8182 TIP3 H1 HT 0.417000 1.00800 0 + 48812 TIP3 8182 TIP3 H2 HT 0.417000 1.00800 0 + 48813 TIP3 8183 TIP3 OH2 OT -0.834000 15.9994 0 + 48814 TIP3 8183 TIP3 H1 HT 0.417000 1.00800 0 + 48815 TIP3 8183 TIP3 H2 HT 0.417000 1.00800 0 + 48816 TIP3 8184 TIP3 OH2 OT -0.834000 15.9994 0 + 48817 TIP3 8184 TIP3 H1 HT 0.417000 1.00800 0 + 48818 TIP3 8184 TIP3 H2 HT 0.417000 1.00800 0 + 48819 TIP3 8185 TIP3 OH2 OT -0.834000 15.9994 0 + 48820 TIP3 8185 TIP3 H1 HT 0.417000 1.00800 0 + 48821 TIP3 8185 TIP3 H2 HT 0.417000 1.00800 0 + 48822 TIP3 8186 TIP3 OH2 OT -0.834000 15.9994 0 + 48823 TIP3 8186 TIP3 H1 HT 0.417000 1.00800 0 + 48824 TIP3 8186 TIP3 H2 HT 0.417000 1.00800 0 + 48825 TIP3 8187 TIP3 OH2 OT -0.834000 15.9994 0 + 48826 TIP3 8187 TIP3 H1 HT 0.417000 1.00800 0 + 48827 TIP3 8187 TIP3 H2 HT 0.417000 1.00800 0 + 48828 TIP3 8188 TIP3 OH2 OT -0.834000 15.9994 0 + 48829 TIP3 8188 TIP3 H1 HT 0.417000 1.00800 0 + 48830 TIP3 8188 TIP3 H2 HT 0.417000 1.00800 0 + 48831 TIP3 8189 TIP3 OH2 OT -0.834000 15.9994 0 + 48832 TIP3 8189 TIP3 H1 HT 0.417000 1.00800 0 + 48833 TIP3 8189 TIP3 H2 HT 0.417000 1.00800 0 + 48834 TIP3 8190 TIP3 OH2 OT -0.834000 15.9994 0 + 48835 TIP3 8190 TIP3 H1 HT 0.417000 1.00800 0 + 48836 TIP3 8190 TIP3 H2 HT 0.417000 1.00800 0 + 48837 TIP3 8191 TIP3 OH2 OT -0.834000 15.9994 0 + 48838 TIP3 8191 TIP3 H1 HT 0.417000 1.00800 0 + 48839 TIP3 8191 TIP3 H2 HT 0.417000 1.00800 0 + 48840 TIP3 8192 TIP3 OH2 OT -0.834000 15.9994 0 + 48841 TIP3 8192 TIP3 H1 HT 0.417000 1.00800 0 + 48842 TIP3 8192 TIP3 H2 HT 0.417000 1.00800 0 + 48843 TIP3 8193 TIP3 OH2 OT -0.834000 15.9994 0 + 48844 TIP3 8193 TIP3 H1 HT 0.417000 1.00800 0 + 48845 TIP3 8193 TIP3 H2 HT 0.417000 1.00800 0 + 48846 TIP3 8194 TIP3 OH2 OT -0.834000 15.9994 0 + 48847 TIP3 8194 TIP3 H1 HT 0.417000 1.00800 0 + 48848 TIP3 8194 TIP3 H2 HT 0.417000 1.00800 0 + 48849 TIP3 8195 TIP3 OH2 OT -0.834000 15.9994 0 + 48850 TIP3 8195 TIP3 H1 HT 0.417000 1.00800 0 + 48851 TIP3 8195 TIP3 H2 HT 0.417000 1.00800 0 + 48852 TIP3 8196 TIP3 OH2 OT -0.834000 15.9994 0 + 48853 TIP3 8196 TIP3 H1 HT 0.417000 1.00800 0 + 48854 TIP3 8196 TIP3 H2 HT 0.417000 1.00800 0 + 48855 TIP3 8197 TIP3 OH2 OT -0.834000 15.9994 0 + 48856 TIP3 8197 TIP3 H1 HT 0.417000 1.00800 0 + 48857 TIP3 8197 TIP3 H2 HT 0.417000 1.00800 0 + 48858 TIP3 8198 TIP3 OH2 OT -0.834000 15.9994 0 + 48859 TIP3 8198 TIP3 H1 HT 0.417000 1.00800 0 + 48860 TIP3 8198 TIP3 H2 HT 0.417000 1.00800 0 + 48861 TIP3 8199 TIP3 OH2 OT -0.834000 15.9994 0 + 48862 TIP3 8199 TIP3 H1 HT 0.417000 1.00800 0 + 48863 TIP3 8199 TIP3 H2 HT 0.417000 1.00800 0 + 48864 TIP3 8200 TIP3 OH2 OT -0.834000 15.9994 0 + 48865 TIP3 8200 TIP3 H1 HT 0.417000 1.00800 0 + 48866 TIP3 8200 TIP3 H2 HT 0.417000 1.00800 0 + 48867 TIP3 8201 TIP3 OH2 OT -0.834000 15.9994 0 + 48868 TIP3 8201 TIP3 H1 HT 0.417000 1.00800 0 + 48869 TIP3 8201 TIP3 H2 HT 0.417000 1.00800 0 + 48870 TIP3 8202 TIP3 OH2 OT -0.834000 15.9994 0 + 48871 TIP3 8202 TIP3 H1 HT 0.417000 1.00800 0 + 48872 TIP3 8202 TIP3 H2 HT 0.417000 1.00800 0 + 48873 TIP3 8203 TIP3 OH2 OT -0.834000 15.9994 0 + 48874 TIP3 8203 TIP3 H1 HT 0.417000 1.00800 0 + 48875 TIP3 8203 TIP3 H2 HT 0.417000 1.00800 0 + 48876 TIP3 8204 TIP3 OH2 OT -0.834000 15.9994 0 + 48877 TIP3 8204 TIP3 H1 HT 0.417000 1.00800 0 + 48878 TIP3 8204 TIP3 H2 HT 0.417000 1.00800 0 + 48879 TIP3 8205 TIP3 OH2 OT -0.834000 15.9994 0 + 48880 TIP3 8205 TIP3 H1 HT 0.417000 1.00800 0 + 48881 TIP3 8205 TIP3 H2 HT 0.417000 1.00800 0 + 48882 TIP3 8206 TIP3 OH2 OT -0.834000 15.9994 0 + 48883 TIP3 8206 TIP3 H1 HT 0.417000 1.00800 0 + 48884 TIP3 8206 TIP3 H2 HT 0.417000 1.00800 0 + 48885 TIP3 8207 TIP3 OH2 OT -0.834000 15.9994 0 + 48886 TIP3 8207 TIP3 H1 HT 0.417000 1.00800 0 + 48887 TIP3 8207 TIP3 H2 HT 0.417000 1.00800 0 + 48888 TIP3 8208 TIP3 OH2 OT -0.834000 15.9994 0 + 48889 TIP3 8208 TIP3 H1 HT 0.417000 1.00800 0 + 48890 TIP3 8208 TIP3 H2 HT 0.417000 1.00800 0 + 48891 TIP3 8209 TIP3 OH2 OT -0.834000 15.9994 0 + 48892 TIP3 8209 TIP3 H1 HT 0.417000 1.00800 0 + 48893 TIP3 8209 TIP3 H2 HT 0.417000 1.00800 0 + 48894 TIP3 8210 TIP3 OH2 OT -0.834000 15.9994 0 + 48895 TIP3 8210 TIP3 H1 HT 0.417000 1.00800 0 + 48896 TIP3 8210 TIP3 H2 HT 0.417000 1.00800 0 + 48897 TIP3 8211 TIP3 OH2 OT -0.834000 15.9994 0 + 48898 TIP3 8211 TIP3 H1 HT 0.417000 1.00800 0 + 48899 TIP3 8211 TIP3 H2 HT 0.417000 1.00800 0 + 48900 TIP3 8212 TIP3 OH2 OT -0.834000 15.9994 0 + 48901 TIP3 8212 TIP3 H1 HT 0.417000 1.00800 0 + 48902 TIP3 8212 TIP3 H2 HT 0.417000 1.00800 0 + 48903 TIP3 8213 TIP3 OH2 OT -0.834000 15.9994 0 + 48904 TIP3 8213 TIP3 H1 HT 0.417000 1.00800 0 + 48905 TIP3 8213 TIP3 H2 HT 0.417000 1.00800 0 + 48906 TIP3 8214 TIP3 OH2 OT -0.834000 15.9994 0 + 48907 TIP3 8214 TIP3 H1 HT 0.417000 1.00800 0 + 48908 TIP3 8214 TIP3 H2 HT 0.417000 1.00800 0 + 48909 TIP3 8215 TIP3 OH2 OT -0.834000 15.9994 0 + 48910 TIP3 8215 TIP3 H1 HT 0.417000 1.00800 0 + 48911 TIP3 8215 TIP3 H2 HT 0.417000 1.00800 0 + 48912 TIP3 8216 TIP3 OH2 OT -0.834000 15.9994 0 + 48913 TIP3 8216 TIP3 H1 HT 0.417000 1.00800 0 + 48914 TIP3 8216 TIP3 H2 HT 0.417000 1.00800 0 + 48915 TIP3 8217 TIP3 OH2 OT -0.834000 15.9994 0 + 48916 TIP3 8217 TIP3 H1 HT 0.417000 1.00800 0 + 48917 TIP3 8217 TIP3 H2 HT 0.417000 1.00800 0 + 48918 TIP3 8218 TIP3 OH2 OT -0.834000 15.9994 0 + 48919 TIP3 8218 TIP3 H1 HT 0.417000 1.00800 0 + 48920 TIP3 8218 TIP3 H2 HT 0.417000 1.00800 0 + 48921 TIP3 8219 TIP3 OH2 OT -0.834000 15.9994 0 + 48922 TIP3 8219 TIP3 H1 HT 0.417000 1.00800 0 + 48923 TIP3 8219 TIP3 H2 HT 0.417000 1.00800 0 + 48924 TIP3 8220 TIP3 OH2 OT -0.834000 15.9994 0 + 48925 TIP3 8220 TIP3 H1 HT 0.417000 1.00800 0 + 48926 TIP3 8220 TIP3 H2 HT 0.417000 1.00800 0 + 48927 TIP3 8221 TIP3 OH2 OT -0.834000 15.9994 0 + 48928 TIP3 8221 TIP3 H1 HT 0.417000 1.00800 0 + 48929 TIP3 8221 TIP3 H2 HT 0.417000 1.00800 0 + 48930 TIP3 8222 TIP3 OH2 OT -0.834000 15.9994 0 + 48931 TIP3 8222 TIP3 H1 HT 0.417000 1.00800 0 + 48932 TIP3 8222 TIP3 H2 HT 0.417000 1.00800 0 + 48933 TIP3 8223 TIP3 OH2 OT -0.834000 15.9994 0 + 48934 TIP3 8223 TIP3 H1 HT 0.417000 1.00800 0 + 48935 TIP3 8223 TIP3 H2 HT 0.417000 1.00800 0 + 48936 TIP3 8224 TIP3 OH2 OT -0.834000 15.9994 0 + 48937 TIP3 8224 TIP3 H1 HT 0.417000 1.00800 0 + 48938 TIP3 8224 TIP3 H2 HT 0.417000 1.00800 0 + 48939 TIP3 8225 TIP3 OH2 OT -0.834000 15.9994 0 + 48940 TIP3 8225 TIP3 H1 HT 0.417000 1.00800 0 + 48941 TIP3 8225 TIP3 H2 HT 0.417000 1.00800 0 + 48942 TIP3 8226 TIP3 OH2 OT -0.834000 15.9994 0 + 48943 TIP3 8226 TIP3 H1 HT 0.417000 1.00800 0 + 48944 TIP3 8226 TIP3 H2 HT 0.417000 1.00800 0 + 48945 TIP3 8227 TIP3 OH2 OT -0.834000 15.9994 0 + 48946 TIP3 8227 TIP3 H1 HT 0.417000 1.00800 0 + 48947 TIP3 8227 TIP3 H2 HT 0.417000 1.00800 0 + 48948 TIP3 8228 TIP3 OH2 OT -0.834000 15.9994 0 + 48949 TIP3 8228 TIP3 H1 HT 0.417000 1.00800 0 + 48950 TIP3 8228 TIP3 H2 HT 0.417000 1.00800 0 + 48951 TIP3 8229 TIP3 OH2 OT -0.834000 15.9994 0 + 48952 TIP3 8229 TIP3 H1 HT 0.417000 1.00800 0 + 48953 TIP3 8229 TIP3 H2 HT 0.417000 1.00800 0 + 48954 TIP3 8230 TIP3 OH2 OT -0.834000 15.9994 0 + 48955 TIP3 8230 TIP3 H1 HT 0.417000 1.00800 0 + 48956 TIP3 8230 TIP3 H2 HT 0.417000 1.00800 0 + 48957 TIP3 8231 TIP3 OH2 OT -0.834000 15.9994 0 + 48958 TIP3 8231 TIP3 H1 HT 0.417000 1.00800 0 + 48959 TIP3 8231 TIP3 H2 HT 0.417000 1.00800 0 + 48960 TIP3 8232 TIP3 OH2 OT -0.834000 15.9994 0 + 48961 TIP3 8232 TIP3 H1 HT 0.417000 1.00800 0 + 48962 TIP3 8232 TIP3 H2 HT 0.417000 1.00800 0 + 48963 TIP3 8233 TIP3 OH2 OT -0.834000 15.9994 0 + 48964 TIP3 8233 TIP3 H1 HT 0.417000 1.00800 0 + 48965 TIP3 8233 TIP3 H2 HT 0.417000 1.00800 0 + 48966 TIP3 8234 TIP3 OH2 OT -0.834000 15.9994 0 + 48967 TIP3 8234 TIP3 H1 HT 0.417000 1.00800 0 + 48968 TIP3 8234 TIP3 H2 HT 0.417000 1.00800 0 + 48969 TIP3 8235 TIP3 OH2 OT -0.834000 15.9994 0 + 48970 TIP3 8235 TIP3 H1 HT 0.417000 1.00800 0 + 48971 TIP3 8235 TIP3 H2 HT 0.417000 1.00800 0 + 48972 TIP3 8236 TIP3 OH2 OT -0.834000 15.9994 0 + 48973 TIP3 8236 TIP3 H1 HT 0.417000 1.00800 0 + 48974 TIP3 8236 TIP3 H2 HT 0.417000 1.00800 0 + 48975 TIP3 8237 TIP3 OH2 OT -0.834000 15.9994 0 + 48976 TIP3 8237 TIP3 H1 HT 0.417000 1.00800 0 + 48977 TIP3 8237 TIP3 H2 HT 0.417000 1.00800 0 + 48978 TIP3 8238 TIP3 OH2 OT -0.834000 15.9994 0 + 48979 TIP3 8238 TIP3 H1 HT 0.417000 1.00800 0 + 48980 TIP3 8238 TIP3 H2 HT 0.417000 1.00800 0 + 48981 TIP3 8239 TIP3 OH2 OT -0.834000 15.9994 0 + 48982 TIP3 8239 TIP3 H1 HT 0.417000 1.00800 0 + 48983 TIP3 8239 TIP3 H2 HT 0.417000 1.00800 0 + 48984 TIP3 8240 TIP3 OH2 OT -0.834000 15.9994 0 + 48985 TIP3 8240 TIP3 H1 HT 0.417000 1.00800 0 + 48986 TIP3 8240 TIP3 H2 HT 0.417000 1.00800 0 + 48987 TIP3 8241 TIP3 OH2 OT -0.834000 15.9994 0 + 48988 TIP3 8241 TIP3 H1 HT 0.417000 1.00800 0 + 48989 TIP3 8241 TIP3 H2 HT 0.417000 1.00800 0 + 48990 TIP3 8242 TIP3 OH2 OT -0.834000 15.9994 0 + 48991 TIP3 8242 TIP3 H1 HT 0.417000 1.00800 0 + 48992 TIP3 8242 TIP3 H2 HT 0.417000 1.00800 0 + 48993 TIP3 8243 TIP3 OH2 OT -0.834000 15.9994 0 + 48994 TIP3 8243 TIP3 H1 HT 0.417000 1.00800 0 + 48995 TIP3 8243 TIP3 H2 HT 0.417000 1.00800 0 + 48996 TIP3 8244 TIP3 OH2 OT -0.834000 15.9994 0 + 48997 TIP3 8244 TIP3 H1 HT 0.417000 1.00800 0 + 48998 TIP3 8244 TIP3 H2 HT 0.417000 1.00800 0 + 48999 TIP3 8245 TIP3 OH2 OT -0.834000 15.9994 0 + 49000 TIP3 8245 TIP3 H1 HT 0.417000 1.00800 0 + 49001 TIP3 8245 TIP3 H2 HT 0.417000 1.00800 0 + 49002 TIP3 8246 TIP3 OH2 OT -0.834000 15.9994 0 + 49003 TIP3 8246 TIP3 H1 HT 0.417000 1.00800 0 + 49004 TIP3 8246 TIP3 H2 HT 0.417000 1.00800 0 + 49005 TIP3 8247 TIP3 OH2 OT -0.834000 15.9994 0 + 49006 TIP3 8247 TIP3 H1 HT 0.417000 1.00800 0 + 49007 TIP3 8247 TIP3 H2 HT 0.417000 1.00800 0 + 49008 TIP3 8248 TIP3 OH2 OT -0.834000 15.9994 0 + 49009 TIP3 8248 TIP3 H1 HT 0.417000 1.00800 0 + 49010 TIP3 8248 TIP3 H2 HT 0.417000 1.00800 0 + 49011 TIP3 8249 TIP3 OH2 OT -0.834000 15.9994 0 + 49012 TIP3 8249 TIP3 H1 HT 0.417000 1.00800 0 + 49013 TIP3 8249 TIP3 H2 HT 0.417000 1.00800 0 + 49014 TIP3 8250 TIP3 OH2 OT -0.834000 15.9994 0 + 49015 TIP3 8250 TIP3 H1 HT 0.417000 1.00800 0 + 49016 TIP3 8250 TIP3 H2 HT 0.417000 1.00800 0 + 49017 TIP3 8251 TIP3 OH2 OT -0.834000 15.9994 0 + 49018 TIP3 8251 TIP3 H1 HT 0.417000 1.00800 0 + 49019 TIP3 8251 TIP3 H2 HT 0.417000 1.00800 0 + 49020 TIP3 8252 TIP3 OH2 OT -0.834000 15.9994 0 + 49021 TIP3 8252 TIP3 H1 HT 0.417000 1.00800 0 + 49022 TIP3 8252 TIP3 H2 HT 0.417000 1.00800 0 + 49023 TIP3 8253 TIP3 OH2 OT -0.834000 15.9994 0 + 49024 TIP3 8253 TIP3 H1 HT 0.417000 1.00800 0 + 49025 TIP3 8253 TIP3 H2 HT 0.417000 1.00800 0 + 49026 TIP3 8254 TIP3 OH2 OT -0.834000 15.9994 0 + 49027 TIP3 8254 TIP3 H1 HT 0.417000 1.00800 0 + 49028 TIP3 8254 TIP3 H2 HT 0.417000 1.00800 0 + 49029 TIP3 8255 TIP3 OH2 OT -0.834000 15.9994 0 + 49030 TIP3 8255 TIP3 H1 HT 0.417000 1.00800 0 + 49031 TIP3 8255 TIP3 H2 HT 0.417000 1.00800 0 + 49032 TIP3 8256 TIP3 OH2 OT -0.834000 15.9994 0 + 49033 TIP3 8256 TIP3 H1 HT 0.417000 1.00800 0 + 49034 TIP3 8256 TIP3 H2 HT 0.417000 1.00800 0 + 49035 TIP3 8257 TIP3 OH2 OT -0.834000 15.9994 0 + 49036 TIP3 8257 TIP3 H1 HT 0.417000 1.00800 0 + 49037 TIP3 8257 TIP3 H2 HT 0.417000 1.00800 0 + 49038 TIP3 8258 TIP3 OH2 OT -0.834000 15.9994 0 + 49039 TIP3 8258 TIP3 H1 HT 0.417000 1.00800 0 + 49040 TIP3 8258 TIP3 H2 HT 0.417000 1.00800 0 + 49041 TIP3 8259 TIP3 OH2 OT -0.834000 15.9994 0 + 49042 TIP3 8259 TIP3 H1 HT 0.417000 1.00800 0 + 49043 TIP3 8259 TIP3 H2 HT 0.417000 1.00800 0 + 49044 TIP3 8260 TIP3 OH2 OT -0.834000 15.9994 0 + 49045 TIP3 8260 TIP3 H1 HT 0.417000 1.00800 0 + 49046 TIP3 8260 TIP3 H2 HT 0.417000 1.00800 0 + 49047 TIP3 8261 TIP3 OH2 OT -0.834000 15.9994 0 + 49048 TIP3 8261 TIP3 H1 HT 0.417000 1.00800 0 + 49049 TIP3 8261 TIP3 H2 HT 0.417000 1.00800 0 + 49050 TIP3 8262 TIP3 OH2 OT -0.834000 15.9994 0 + 49051 TIP3 8262 TIP3 H1 HT 0.417000 1.00800 0 + 49052 TIP3 8262 TIP3 H2 HT 0.417000 1.00800 0 + 49053 TIP3 8263 TIP3 OH2 OT -0.834000 15.9994 0 + 49054 TIP3 8263 TIP3 H1 HT 0.417000 1.00800 0 + 49055 TIP3 8263 TIP3 H2 HT 0.417000 1.00800 0 + 49056 TIP3 8264 TIP3 OH2 OT -0.834000 15.9994 0 + 49057 TIP3 8264 TIP3 H1 HT 0.417000 1.00800 0 + 49058 TIP3 8264 TIP3 H2 HT 0.417000 1.00800 0 + 49059 TIP3 8265 TIP3 OH2 OT -0.834000 15.9994 0 + 49060 TIP3 8265 TIP3 H1 HT 0.417000 1.00800 0 + 49061 TIP3 8265 TIP3 H2 HT 0.417000 1.00800 0 + 49062 TIP3 8266 TIP3 OH2 OT -0.834000 15.9994 0 + 49063 TIP3 8266 TIP3 H1 HT 0.417000 1.00800 0 + 49064 TIP3 8266 TIP3 H2 HT 0.417000 1.00800 0 + 49065 TIP3 8267 TIP3 OH2 OT -0.834000 15.9994 0 + 49066 TIP3 8267 TIP3 H1 HT 0.417000 1.00800 0 + 49067 TIP3 8267 TIP3 H2 HT 0.417000 1.00800 0 + 49068 TIP3 8268 TIP3 OH2 OT -0.834000 15.9994 0 + 49069 TIP3 8268 TIP3 H1 HT 0.417000 1.00800 0 + 49070 TIP3 8268 TIP3 H2 HT 0.417000 1.00800 0 + 49071 TIP3 8269 TIP3 OH2 OT -0.834000 15.9994 0 + 49072 TIP3 8269 TIP3 H1 HT 0.417000 1.00800 0 + 49073 TIP3 8269 TIP3 H2 HT 0.417000 1.00800 0 + 49074 TIP3 8270 TIP3 OH2 OT -0.834000 15.9994 0 + 49075 TIP3 8270 TIP3 H1 HT 0.417000 1.00800 0 + 49076 TIP3 8270 TIP3 H2 HT 0.417000 1.00800 0 + 49077 TIP3 8271 TIP3 OH2 OT -0.834000 15.9994 0 + 49078 TIP3 8271 TIP3 H1 HT 0.417000 1.00800 0 + 49079 TIP3 8271 TIP3 H2 HT 0.417000 1.00800 0 + 49080 TIP3 8272 TIP3 OH2 OT -0.834000 15.9994 0 + 49081 TIP3 8272 TIP3 H1 HT 0.417000 1.00800 0 + 49082 TIP3 8272 TIP3 H2 HT 0.417000 1.00800 0 + 49083 TIP3 8273 TIP3 OH2 OT -0.834000 15.9994 0 + 49084 TIP3 8273 TIP3 H1 HT 0.417000 1.00800 0 + 49085 TIP3 8273 TIP3 H2 HT 0.417000 1.00800 0 + 49086 TIP3 8274 TIP3 OH2 OT -0.834000 15.9994 0 + 49087 TIP3 8274 TIP3 H1 HT 0.417000 1.00800 0 + 49088 TIP3 8274 TIP3 H2 HT 0.417000 1.00800 0 + 49089 TIP3 8275 TIP3 OH2 OT -0.834000 15.9994 0 + 49090 TIP3 8275 TIP3 H1 HT 0.417000 1.00800 0 + 49091 TIP3 8275 TIP3 H2 HT 0.417000 1.00800 0 + 49092 TIP3 8276 TIP3 OH2 OT -0.834000 15.9994 0 + 49093 TIP3 8276 TIP3 H1 HT 0.417000 1.00800 0 + 49094 TIP3 8276 TIP3 H2 HT 0.417000 1.00800 0 + 49095 TIP3 8277 TIP3 OH2 OT -0.834000 15.9994 0 + 49096 TIP3 8277 TIP3 H1 HT 0.417000 1.00800 0 + 49097 TIP3 8277 TIP3 H2 HT 0.417000 1.00800 0 + 49098 TIP3 8278 TIP3 OH2 OT -0.834000 15.9994 0 + 49099 TIP3 8278 TIP3 H1 HT 0.417000 1.00800 0 + 49100 TIP3 8278 TIP3 H2 HT 0.417000 1.00800 0 + 49101 TIP3 8279 TIP3 OH2 OT -0.834000 15.9994 0 + 49102 TIP3 8279 TIP3 H1 HT 0.417000 1.00800 0 + 49103 TIP3 8279 TIP3 H2 HT 0.417000 1.00800 0 + 49104 TIP3 8280 TIP3 OH2 OT -0.834000 15.9994 0 + 49105 TIP3 8280 TIP3 H1 HT 0.417000 1.00800 0 + 49106 TIP3 8280 TIP3 H2 HT 0.417000 1.00800 0 + 49107 TIP3 8281 TIP3 OH2 OT -0.834000 15.9994 0 + 49108 TIP3 8281 TIP3 H1 HT 0.417000 1.00800 0 + 49109 TIP3 8281 TIP3 H2 HT 0.417000 1.00800 0 + 49110 TIP3 8282 TIP3 OH2 OT -0.834000 15.9994 0 + 49111 TIP3 8282 TIP3 H1 HT 0.417000 1.00800 0 + 49112 TIP3 8282 TIP3 H2 HT 0.417000 1.00800 0 + 49113 TIP3 8283 TIP3 OH2 OT -0.834000 15.9994 0 + 49114 TIP3 8283 TIP3 H1 HT 0.417000 1.00800 0 + 49115 TIP3 8283 TIP3 H2 HT 0.417000 1.00800 0 + 49116 TIP3 8284 TIP3 OH2 OT -0.834000 15.9994 0 + 49117 TIP3 8284 TIP3 H1 HT 0.417000 1.00800 0 + 49118 TIP3 8284 TIP3 H2 HT 0.417000 1.00800 0 + 49119 TIP3 8285 TIP3 OH2 OT -0.834000 15.9994 0 + 49120 TIP3 8285 TIP3 H1 HT 0.417000 1.00800 0 + 49121 TIP3 8285 TIP3 H2 HT 0.417000 1.00800 0 + 49122 TIP3 8286 TIP3 OH2 OT -0.834000 15.9994 0 + 49123 TIP3 8286 TIP3 H1 HT 0.417000 1.00800 0 + 49124 TIP3 8286 TIP3 H2 HT 0.417000 1.00800 0 + 49125 TIP3 8287 TIP3 OH2 OT -0.834000 15.9994 0 + 49126 TIP3 8287 TIP3 H1 HT 0.417000 1.00800 0 + 49127 TIP3 8287 TIP3 H2 HT 0.417000 1.00800 0 + 49128 TIP3 8288 TIP3 OH2 OT -0.834000 15.9994 0 + 49129 TIP3 8288 TIP3 H1 HT 0.417000 1.00800 0 + 49130 TIP3 8288 TIP3 H2 HT 0.417000 1.00800 0 + 49131 TIP3 8289 TIP3 OH2 OT -0.834000 15.9994 0 + 49132 TIP3 8289 TIP3 H1 HT 0.417000 1.00800 0 + 49133 TIP3 8289 TIP3 H2 HT 0.417000 1.00800 0 + 49134 TIP3 8290 TIP3 OH2 OT -0.834000 15.9994 0 + 49135 TIP3 8290 TIP3 H1 HT 0.417000 1.00800 0 + 49136 TIP3 8290 TIP3 H2 HT 0.417000 1.00800 0 + 49137 TIP3 8291 TIP3 OH2 OT -0.834000 15.9994 0 + 49138 TIP3 8291 TIP3 H1 HT 0.417000 1.00800 0 + 49139 TIP3 8291 TIP3 H2 HT 0.417000 1.00800 0 + 49140 TIP3 8292 TIP3 OH2 OT -0.834000 15.9994 0 + 49141 TIP3 8292 TIP3 H1 HT 0.417000 1.00800 0 + 49142 TIP3 8292 TIP3 H2 HT 0.417000 1.00800 0 + 49143 TIP3 8293 TIP3 OH2 OT -0.834000 15.9994 0 + 49144 TIP3 8293 TIP3 H1 HT 0.417000 1.00800 0 + 49145 TIP3 8293 TIP3 H2 HT 0.417000 1.00800 0 + 49146 TIP3 8294 TIP3 OH2 OT -0.834000 15.9994 0 + 49147 TIP3 8294 TIP3 H1 HT 0.417000 1.00800 0 + 49148 TIP3 8294 TIP3 H2 HT 0.417000 1.00800 0 + 49149 TIP3 8295 TIP3 OH2 OT -0.834000 15.9994 0 + 49150 TIP3 8295 TIP3 H1 HT 0.417000 1.00800 0 + 49151 TIP3 8295 TIP3 H2 HT 0.417000 1.00800 0 + 49152 TIP3 8296 TIP3 OH2 OT -0.834000 15.9994 0 + 49153 TIP3 8296 TIP3 H1 HT 0.417000 1.00800 0 + 49154 TIP3 8296 TIP3 H2 HT 0.417000 1.00800 0 + 49155 TIP3 8297 TIP3 OH2 OT -0.834000 15.9994 0 + 49156 TIP3 8297 TIP3 H1 HT 0.417000 1.00800 0 + 49157 TIP3 8297 TIP3 H2 HT 0.417000 1.00800 0 + 49158 TIP3 8298 TIP3 OH2 OT -0.834000 15.9994 0 + 49159 TIP3 8298 TIP3 H1 HT 0.417000 1.00800 0 + 49160 TIP3 8298 TIP3 H2 HT 0.417000 1.00800 0 + 49161 TIP3 8299 TIP3 OH2 OT -0.834000 15.9994 0 + 49162 TIP3 8299 TIP3 H1 HT 0.417000 1.00800 0 + 49163 TIP3 8299 TIP3 H2 HT 0.417000 1.00800 0 + 49164 TIP3 8300 TIP3 OH2 OT -0.834000 15.9994 0 + 49165 TIP3 8300 TIP3 H1 HT 0.417000 1.00800 0 + 49166 TIP3 8300 TIP3 H2 HT 0.417000 1.00800 0 + 49167 TIP3 8301 TIP3 OH2 OT -0.834000 15.9994 0 + 49168 TIP3 8301 TIP3 H1 HT 0.417000 1.00800 0 + 49169 TIP3 8301 TIP3 H2 HT 0.417000 1.00800 0 + 49170 TIP3 8302 TIP3 OH2 OT -0.834000 15.9994 0 + 49171 TIP3 8302 TIP3 H1 HT 0.417000 1.00800 0 + 49172 TIP3 8302 TIP3 H2 HT 0.417000 1.00800 0 + 49173 TIP3 8303 TIP3 OH2 OT -0.834000 15.9994 0 + 49174 TIP3 8303 TIP3 H1 HT 0.417000 1.00800 0 + 49175 TIP3 8303 TIP3 H2 HT 0.417000 1.00800 0 + 49176 TIP3 8304 TIP3 OH2 OT -0.834000 15.9994 0 + 49177 TIP3 8304 TIP3 H1 HT 0.417000 1.00800 0 + 49178 TIP3 8304 TIP3 H2 HT 0.417000 1.00800 0 + 49179 TIP3 8305 TIP3 OH2 OT -0.834000 15.9994 0 + 49180 TIP3 8305 TIP3 H1 HT 0.417000 1.00800 0 + 49181 TIP3 8305 TIP3 H2 HT 0.417000 1.00800 0 + 49182 TIP3 8306 TIP3 OH2 OT -0.834000 15.9994 0 + 49183 TIP3 8306 TIP3 H1 HT 0.417000 1.00800 0 + 49184 TIP3 8306 TIP3 H2 HT 0.417000 1.00800 0 + 49185 TIP3 8307 TIP3 OH2 OT -0.834000 15.9994 0 + 49186 TIP3 8307 TIP3 H1 HT 0.417000 1.00800 0 + 49187 TIP3 8307 TIP3 H2 HT 0.417000 1.00800 0 + 49188 TIP3 8308 TIP3 OH2 OT -0.834000 15.9994 0 + 49189 TIP3 8308 TIP3 H1 HT 0.417000 1.00800 0 + 49190 TIP3 8308 TIP3 H2 HT 0.417000 1.00800 0 + 49191 TIP3 8309 TIP3 OH2 OT -0.834000 15.9994 0 + 49192 TIP3 8309 TIP3 H1 HT 0.417000 1.00800 0 + 49193 TIP3 8309 TIP3 H2 HT 0.417000 1.00800 0 + 49194 TIP3 8310 TIP3 OH2 OT -0.834000 15.9994 0 + 49195 TIP3 8310 TIP3 H1 HT 0.417000 1.00800 0 + 49196 TIP3 8310 TIP3 H2 HT 0.417000 1.00800 0 + 49197 TIP3 8311 TIP3 OH2 OT -0.834000 15.9994 0 + 49198 TIP3 8311 TIP3 H1 HT 0.417000 1.00800 0 + 49199 TIP3 8311 TIP3 H2 HT 0.417000 1.00800 0 + 49200 TIP3 8312 TIP3 OH2 OT -0.834000 15.9994 0 + 49201 TIP3 8312 TIP3 H1 HT 0.417000 1.00800 0 + 49202 TIP3 8312 TIP3 H2 HT 0.417000 1.00800 0 + 49203 TIP3 8313 TIP3 OH2 OT -0.834000 15.9994 0 + 49204 TIP3 8313 TIP3 H1 HT 0.417000 1.00800 0 + 49205 TIP3 8313 TIP3 H2 HT 0.417000 1.00800 0 + 49206 TIP3 8314 TIP3 OH2 OT -0.834000 15.9994 0 + 49207 TIP3 8314 TIP3 H1 HT 0.417000 1.00800 0 + 49208 TIP3 8314 TIP3 H2 HT 0.417000 1.00800 0 + 49209 TIP3 8315 TIP3 OH2 OT -0.834000 15.9994 0 + 49210 TIP3 8315 TIP3 H1 HT 0.417000 1.00800 0 + 49211 TIP3 8315 TIP3 H2 HT 0.417000 1.00800 0 + 49212 TIP3 8316 TIP3 OH2 OT -0.834000 15.9994 0 + 49213 TIP3 8316 TIP3 H1 HT 0.417000 1.00800 0 + 49214 TIP3 8316 TIP3 H2 HT 0.417000 1.00800 0 + 49215 TIP3 8317 TIP3 OH2 OT -0.834000 15.9994 0 + 49216 TIP3 8317 TIP3 H1 HT 0.417000 1.00800 0 + 49217 TIP3 8317 TIP3 H2 HT 0.417000 1.00800 0 + 49218 TIP3 8318 TIP3 OH2 OT -0.834000 15.9994 0 + 49219 TIP3 8318 TIP3 H1 HT 0.417000 1.00800 0 + 49220 TIP3 8318 TIP3 H2 HT 0.417000 1.00800 0 + 49221 TIP3 8319 TIP3 OH2 OT -0.834000 15.9994 0 + 49222 TIP3 8319 TIP3 H1 HT 0.417000 1.00800 0 + 49223 TIP3 8319 TIP3 H2 HT 0.417000 1.00800 0 + 49224 TIP3 8320 TIP3 OH2 OT -0.834000 15.9994 0 + 49225 TIP3 8320 TIP3 H1 HT 0.417000 1.00800 0 + 49226 TIP3 8320 TIP3 H2 HT 0.417000 1.00800 0 + 49227 TIP3 8321 TIP3 OH2 OT -0.834000 15.9994 0 + 49228 TIP3 8321 TIP3 H1 HT 0.417000 1.00800 0 + 49229 TIP3 8321 TIP3 H2 HT 0.417000 1.00800 0 + 49230 TIP3 8322 TIP3 OH2 OT -0.834000 15.9994 0 + 49231 TIP3 8322 TIP3 H1 HT 0.417000 1.00800 0 + 49232 TIP3 8322 TIP3 H2 HT 0.417000 1.00800 0 + 49233 TIP3 8323 TIP3 OH2 OT -0.834000 15.9994 0 + 49234 TIP3 8323 TIP3 H1 HT 0.417000 1.00800 0 + 49235 TIP3 8323 TIP3 H2 HT 0.417000 1.00800 0 + 49236 TIP3 8324 TIP3 OH2 OT -0.834000 15.9994 0 + 49237 TIP3 8324 TIP3 H1 HT 0.417000 1.00800 0 + 49238 TIP3 8324 TIP3 H2 HT 0.417000 1.00800 0 + 49239 TIP3 8325 TIP3 OH2 OT -0.834000 15.9994 0 + 49240 TIP3 8325 TIP3 H1 HT 0.417000 1.00800 0 + 49241 TIP3 8325 TIP3 H2 HT 0.417000 1.00800 0 + 49242 TIP3 8326 TIP3 OH2 OT -0.834000 15.9994 0 + 49243 TIP3 8326 TIP3 H1 HT 0.417000 1.00800 0 + 49244 TIP3 8326 TIP3 H2 HT 0.417000 1.00800 0 + 49245 TIP3 8327 TIP3 OH2 OT -0.834000 15.9994 0 + 49246 TIP3 8327 TIP3 H1 HT 0.417000 1.00800 0 + 49247 TIP3 8327 TIP3 H2 HT 0.417000 1.00800 0 + 49248 TIP3 8328 TIP3 OH2 OT -0.834000 15.9994 0 + 49249 TIP3 8328 TIP3 H1 HT 0.417000 1.00800 0 + 49250 TIP3 8328 TIP3 H2 HT 0.417000 1.00800 0 + 49251 TIP3 8329 TIP3 OH2 OT -0.834000 15.9994 0 + 49252 TIP3 8329 TIP3 H1 HT 0.417000 1.00800 0 + 49253 TIP3 8329 TIP3 H2 HT 0.417000 1.00800 0 + 49254 TIP3 8330 TIP3 OH2 OT -0.834000 15.9994 0 + 49255 TIP3 8330 TIP3 H1 HT 0.417000 1.00800 0 + 49256 TIP3 8330 TIP3 H2 HT 0.417000 1.00800 0 + 49257 TIP3 8331 TIP3 OH2 OT -0.834000 15.9994 0 + 49258 TIP3 8331 TIP3 H1 HT 0.417000 1.00800 0 + 49259 TIP3 8331 TIP3 H2 HT 0.417000 1.00800 0 + 49260 TIP3 8332 TIP3 OH2 OT -0.834000 15.9994 0 + 49261 TIP3 8332 TIP3 H1 HT 0.417000 1.00800 0 + 49262 TIP3 8332 TIP3 H2 HT 0.417000 1.00800 0 + 49263 TIP3 8333 TIP3 OH2 OT -0.834000 15.9994 0 + 49264 TIP3 8333 TIP3 H1 HT 0.417000 1.00800 0 + 49265 TIP3 8333 TIP3 H2 HT 0.417000 1.00800 0 + 49266 TIP3 8334 TIP3 OH2 OT -0.834000 15.9994 0 + 49267 TIP3 8334 TIP3 H1 HT 0.417000 1.00800 0 + 49268 TIP3 8334 TIP3 H2 HT 0.417000 1.00800 0 + 49269 TIP3 8335 TIP3 OH2 OT -0.834000 15.9994 0 + 49270 TIP3 8335 TIP3 H1 HT 0.417000 1.00800 0 + 49271 TIP3 8335 TIP3 H2 HT 0.417000 1.00800 0 + 49272 TIP3 8336 TIP3 OH2 OT -0.834000 15.9994 0 + 49273 TIP3 8336 TIP3 H1 HT 0.417000 1.00800 0 + 49274 TIP3 8336 TIP3 H2 HT 0.417000 1.00800 0 + 49275 TIP3 8337 TIP3 OH2 OT -0.834000 15.9994 0 + 49276 TIP3 8337 TIP3 H1 HT 0.417000 1.00800 0 + 49277 TIP3 8337 TIP3 H2 HT 0.417000 1.00800 0 + 49278 TIP3 8338 TIP3 OH2 OT -0.834000 15.9994 0 + 49279 TIP3 8338 TIP3 H1 HT 0.417000 1.00800 0 + 49280 TIP3 8338 TIP3 H2 HT 0.417000 1.00800 0 + 49281 TIP3 8339 TIP3 OH2 OT -0.834000 15.9994 0 + 49282 TIP3 8339 TIP3 H1 HT 0.417000 1.00800 0 + 49283 TIP3 8339 TIP3 H2 HT 0.417000 1.00800 0 + 49284 TIP3 8340 TIP3 OH2 OT -0.834000 15.9994 0 + 49285 TIP3 8340 TIP3 H1 HT 0.417000 1.00800 0 + 49286 TIP3 8340 TIP3 H2 HT 0.417000 1.00800 0 + 49287 TIP3 8341 TIP3 OH2 OT -0.834000 15.9994 0 + 49288 TIP3 8341 TIP3 H1 HT 0.417000 1.00800 0 + 49289 TIP3 8341 TIP3 H2 HT 0.417000 1.00800 0 + 49290 TIP3 8342 TIP3 OH2 OT -0.834000 15.9994 0 + 49291 TIP3 8342 TIP3 H1 HT 0.417000 1.00800 0 + 49292 TIP3 8342 TIP3 H2 HT 0.417000 1.00800 0 + 49293 TIP3 8343 TIP3 OH2 OT -0.834000 15.9994 0 + 49294 TIP3 8343 TIP3 H1 HT 0.417000 1.00800 0 + 49295 TIP3 8343 TIP3 H2 HT 0.417000 1.00800 0 + 49296 TIP3 8344 TIP3 OH2 OT -0.834000 15.9994 0 + 49297 TIP3 8344 TIP3 H1 HT 0.417000 1.00800 0 + 49298 TIP3 8344 TIP3 H2 HT 0.417000 1.00800 0 + 49299 TIP3 8345 TIP3 OH2 OT -0.834000 15.9994 0 + 49300 TIP3 8345 TIP3 H1 HT 0.417000 1.00800 0 + 49301 TIP3 8345 TIP3 H2 HT 0.417000 1.00800 0 + 49302 TIP3 8346 TIP3 OH2 OT -0.834000 15.9994 0 + 49303 TIP3 8346 TIP3 H1 HT 0.417000 1.00800 0 + 49304 TIP3 8346 TIP3 H2 HT 0.417000 1.00800 0 + 49305 TIP3 8347 TIP3 OH2 OT -0.834000 15.9994 0 + 49306 TIP3 8347 TIP3 H1 HT 0.417000 1.00800 0 + 49307 TIP3 8347 TIP3 H2 HT 0.417000 1.00800 0 + 49308 TIP3 8348 TIP3 OH2 OT -0.834000 15.9994 0 + 49309 TIP3 8348 TIP3 H1 HT 0.417000 1.00800 0 + 49310 TIP3 8348 TIP3 H2 HT 0.417000 1.00800 0 + 49311 TIP3 8349 TIP3 OH2 OT -0.834000 15.9994 0 + 49312 TIP3 8349 TIP3 H1 HT 0.417000 1.00800 0 + 49313 TIP3 8349 TIP3 H2 HT 0.417000 1.00800 0 + 49314 TIP3 8350 TIP3 OH2 OT -0.834000 15.9994 0 + 49315 TIP3 8350 TIP3 H1 HT 0.417000 1.00800 0 + 49316 TIP3 8350 TIP3 H2 HT 0.417000 1.00800 0 + 49317 TIP3 8351 TIP3 OH2 OT -0.834000 15.9994 0 + 49318 TIP3 8351 TIP3 H1 HT 0.417000 1.00800 0 + 49319 TIP3 8351 TIP3 H2 HT 0.417000 1.00800 0 + 49320 TIP3 8352 TIP3 OH2 OT -0.834000 15.9994 0 + 49321 TIP3 8352 TIP3 H1 HT 0.417000 1.00800 0 + 49322 TIP3 8352 TIP3 H2 HT 0.417000 1.00800 0 + 49323 TIP3 8353 TIP3 OH2 OT -0.834000 15.9994 0 + 49324 TIP3 8353 TIP3 H1 HT 0.417000 1.00800 0 + 49325 TIP3 8353 TIP3 H2 HT 0.417000 1.00800 0 + 49326 TIP3 8354 TIP3 OH2 OT -0.834000 15.9994 0 + 49327 TIP3 8354 TIP3 H1 HT 0.417000 1.00800 0 + 49328 TIP3 8354 TIP3 H2 HT 0.417000 1.00800 0 + 49329 TIP3 8355 TIP3 OH2 OT -0.834000 15.9994 0 + 49330 TIP3 8355 TIP3 H1 HT 0.417000 1.00800 0 + 49331 TIP3 8355 TIP3 H2 HT 0.417000 1.00800 0 + 49332 TIP3 8356 TIP3 OH2 OT -0.834000 15.9994 0 + 49333 TIP3 8356 TIP3 H1 HT 0.417000 1.00800 0 + 49334 TIP3 8356 TIP3 H2 HT 0.417000 1.00800 0 + 49335 TIP3 8357 TIP3 OH2 OT -0.834000 15.9994 0 + 49336 TIP3 8357 TIP3 H1 HT 0.417000 1.00800 0 + 49337 TIP3 8357 TIP3 H2 HT 0.417000 1.00800 0 + 49338 TIP3 8358 TIP3 OH2 OT -0.834000 15.9994 0 + 49339 TIP3 8358 TIP3 H1 HT 0.417000 1.00800 0 + 49340 TIP3 8358 TIP3 H2 HT 0.417000 1.00800 0 + 49341 TIP3 8359 TIP3 OH2 OT -0.834000 15.9994 0 + 49342 TIP3 8359 TIP3 H1 HT 0.417000 1.00800 0 + 49343 TIP3 8359 TIP3 H2 HT 0.417000 1.00800 0 + 49344 TIP3 8360 TIP3 OH2 OT -0.834000 15.9994 0 + 49345 TIP3 8360 TIP3 H1 HT 0.417000 1.00800 0 + 49346 TIP3 8360 TIP3 H2 HT 0.417000 1.00800 0 + 49347 TIP3 8361 TIP3 OH2 OT -0.834000 15.9994 0 + 49348 TIP3 8361 TIP3 H1 HT 0.417000 1.00800 0 + 49349 TIP3 8361 TIP3 H2 HT 0.417000 1.00800 0 + 49350 TIP3 8362 TIP3 OH2 OT -0.834000 15.9994 0 + 49351 TIP3 8362 TIP3 H1 HT 0.417000 1.00800 0 + 49352 TIP3 8362 TIP3 H2 HT 0.417000 1.00800 0 + 49353 TIP3 8363 TIP3 OH2 OT -0.834000 15.9994 0 + 49354 TIP3 8363 TIP3 H1 HT 0.417000 1.00800 0 + 49355 TIP3 8363 TIP3 H2 HT 0.417000 1.00800 0 + 49356 TIP3 8364 TIP3 OH2 OT -0.834000 15.9994 0 + 49357 TIP3 8364 TIP3 H1 HT 0.417000 1.00800 0 + 49358 TIP3 8364 TIP3 H2 HT 0.417000 1.00800 0 + 49359 TIP3 8365 TIP3 OH2 OT -0.834000 15.9994 0 + 49360 TIP3 8365 TIP3 H1 HT 0.417000 1.00800 0 + 49361 TIP3 8365 TIP3 H2 HT 0.417000 1.00800 0 + 49362 TIP3 8366 TIP3 OH2 OT -0.834000 15.9994 0 + 49363 TIP3 8366 TIP3 H1 HT 0.417000 1.00800 0 + 49364 TIP3 8366 TIP3 H2 HT 0.417000 1.00800 0 + 49365 TIP3 8367 TIP3 OH2 OT -0.834000 15.9994 0 + 49366 TIP3 8367 TIP3 H1 HT 0.417000 1.00800 0 + 49367 TIP3 8367 TIP3 H2 HT 0.417000 1.00800 0 + 49368 TIP3 8368 TIP3 OH2 OT -0.834000 15.9994 0 + 49369 TIP3 8368 TIP3 H1 HT 0.417000 1.00800 0 + 49370 TIP3 8368 TIP3 H2 HT 0.417000 1.00800 0 + 49371 TIP3 8369 TIP3 OH2 OT -0.834000 15.9994 0 + 49372 TIP3 8369 TIP3 H1 HT 0.417000 1.00800 0 + 49373 TIP3 8369 TIP3 H2 HT 0.417000 1.00800 0 + 49374 TIP3 8370 TIP3 OH2 OT -0.834000 15.9994 0 + 49375 TIP3 8370 TIP3 H1 HT 0.417000 1.00800 0 + 49376 TIP3 8370 TIP3 H2 HT 0.417000 1.00800 0 + 49377 TIP3 8371 TIP3 OH2 OT -0.834000 15.9994 0 + 49378 TIP3 8371 TIP3 H1 HT 0.417000 1.00800 0 + 49379 TIP3 8371 TIP3 H2 HT 0.417000 1.00800 0 + 49380 TIP3 8372 TIP3 OH2 OT -0.834000 15.9994 0 + 49381 TIP3 8372 TIP3 H1 HT 0.417000 1.00800 0 + 49382 TIP3 8372 TIP3 H2 HT 0.417000 1.00800 0 + 49383 TIP3 8373 TIP3 OH2 OT -0.834000 15.9994 0 + 49384 TIP3 8373 TIP3 H1 HT 0.417000 1.00800 0 + 49385 TIP3 8373 TIP3 H2 HT 0.417000 1.00800 0 + 49386 TIP3 8374 TIP3 OH2 OT -0.834000 15.9994 0 + 49387 TIP3 8374 TIP3 H1 HT 0.417000 1.00800 0 + 49388 TIP3 8374 TIP3 H2 HT 0.417000 1.00800 0 + 49389 TIP3 8375 TIP3 OH2 OT -0.834000 15.9994 0 + 49390 TIP3 8375 TIP3 H1 HT 0.417000 1.00800 0 + 49391 TIP3 8375 TIP3 H2 HT 0.417000 1.00800 0 + 49392 TIP3 8376 TIP3 OH2 OT -0.834000 15.9994 0 + 49393 TIP3 8376 TIP3 H1 HT 0.417000 1.00800 0 + 49394 TIP3 8376 TIP3 H2 HT 0.417000 1.00800 0 + 49395 TIP3 8377 TIP3 OH2 OT -0.834000 15.9994 0 + 49396 TIP3 8377 TIP3 H1 HT 0.417000 1.00800 0 + 49397 TIP3 8377 TIP3 H2 HT 0.417000 1.00800 0 + 49398 TIP3 8378 TIP3 OH2 OT -0.834000 15.9994 0 + 49399 TIP3 8378 TIP3 H1 HT 0.417000 1.00800 0 + 49400 TIP3 8378 TIP3 H2 HT 0.417000 1.00800 0 + 49401 TIP3 8379 TIP3 OH2 OT -0.834000 15.9994 0 + 49402 TIP3 8379 TIP3 H1 HT 0.417000 1.00800 0 + 49403 TIP3 8379 TIP3 H2 HT 0.417000 1.00800 0 + 49404 TIP3 8380 TIP3 OH2 OT -0.834000 15.9994 0 + 49405 TIP3 8380 TIP3 H1 HT 0.417000 1.00800 0 + 49406 TIP3 8380 TIP3 H2 HT 0.417000 1.00800 0 + 49407 TIP3 8381 TIP3 OH2 OT -0.834000 15.9994 0 + 49408 TIP3 8381 TIP3 H1 HT 0.417000 1.00800 0 + 49409 TIP3 8381 TIP3 H2 HT 0.417000 1.00800 0 + 49410 TIP3 8382 TIP3 OH2 OT -0.834000 15.9994 0 + 49411 TIP3 8382 TIP3 H1 HT 0.417000 1.00800 0 + 49412 TIP3 8382 TIP3 H2 HT 0.417000 1.00800 0 + 49413 TIP3 8383 TIP3 OH2 OT -0.834000 15.9994 0 + 49414 TIP3 8383 TIP3 H1 HT 0.417000 1.00800 0 + 49415 TIP3 8383 TIP3 H2 HT 0.417000 1.00800 0 + 49416 TIP3 8384 TIP3 OH2 OT -0.834000 15.9994 0 + 49417 TIP3 8384 TIP3 H1 HT 0.417000 1.00800 0 + 49418 TIP3 8384 TIP3 H2 HT 0.417000 1.00800 0 + 49419 TIP3 8385 TIP3 OH2 OT -0.834000 15.9994 0 + 49420 TIP3 8385 TIP3 H1 HT 0.417000 1.00800 0 + 49421 TIP3 8385 TIP3 H2 HT 0.417000 1.00800 0 + 49422 TIP3 8386 TIP3 OH2 OT -0.834000 15.9994 0 + 49423 TIP3 8386 TIP3 H1 HT 0.417000 1.00800 0 + 49424 TIP3 8386 TIP3 H2 HT 0.417000 1.00800 0 + 49425 TIP3 8387 TIP3 OH2 OT -0.834000 15.9994 0 + 49426 TIP3 8387 TIP3 H1 HT 0.417000 1.00800 0 + 49427 TIP3 8387 TIP3 H2 HT 0.417000 1.00800 0 + 49428 TIP3 8388 TIP3 OH2 OT -0.834000 15.9994 0 + 49429 TIP3 8388 TIP3 H1 HT 0.417000 1.00800 0 + 49430 TIP3 8388 TIP3 H2 HT 0.417000 1.00800 0 + 49431 TIP3 8389 TIP3 OH2 OT -0.834000 15.9994 0 + 49432 TIP3 8389 TIP3 H1 HT 0.417000 1.00800 0 + 49433 TIP3 8389 TIP3 H2 HT 0.417000 1.00800 0 + 49434 TIP3 8390 TIP3 OH2 OT -0.834000 15.9994 0 + 49435 TIP3 8390 TIP3 H1 HT 0.417000 1.00800 0 + 49436 TIP3 8390 TIP3 H2 HT 0.417000 1.00800 0 + 49437 TIP3 8391 TIP3 OH2 OT -0.834000 15.9994 0 + 49438 TIP3 8391 TIP3 H1 HT 0.417000 1.00800 0 + 49439 TIP3 8391 TIP3 H2 HT 0.417000 1.00800 0 + 49440 TIP3 8392 TIP3 OH2 OT -0.834000 15.9994 0 + 49441 TIP3 8392 TIP3 H1 HT 0.417000 1.00800 0 + 49442 TIP3 8392 TIP3 H2 HT 0.417000 1.00800 0 + 49443 TIP3 8393 TIP3 OH2 OT -0.834000 15.9994 0 + 49444 TIP3 8393 TIP3 H1 HT 0.417000 1.00800 0 + 49445 TIP3 8393 TIP3 H2 HT 0.417000 1.00800 0 + 49446 TIP3 8394 TIP3 OH2 OT -0.834000 15.9994 0 + 49447 TIP3 8394 TIP3 H1 HT 0.417000 1.00800 0 + 49448 TIP3 8394 TIP3 H2 HT 0.417000 1.00800 0 + 49449 TIP3 8395 TIP3 OH2 OT -0.834000 15.9994 0 + 49450 TIP3 8395 TIP3 H1 HT 0.417000 1.00800 0 + 49451 TIP3 8395 TIP3 H2 HT 0.417000 1.00800 0 + 49452 TIP3 8396 TIP3 OH2 OT -0.834000 15.9994 0 + 49453 TIP3 8396 TIP3 H1 HT 0.417000 1.00800 0 + 49454 TIP3 8396 TIP3 H2 HT 0.417000 1.00800 0 + 49455 TIP3 8397 TIP3 OH2 OT -0.834000 15.9994 0 + 49456 TIP3 8397 TIP3 H1 HT 0.417000 1.00800 0 + 49457 TIP3 8397 TIP3 H2 HT 0.417000 1.00800 0 + 49458 TIP3 8398 TIP3 OH2 OT -0.834000 15.9994 0 + 49459 TIP3 8398 TIP3 H1 HT 0.417000 1.00800 0 + 49460 TIP3 8398 TIP3 H2 HT 0.417000 1.00800 0 + 49461 TIP3 8399 TIP3 OH2 OT -0.834000 15.9994 0 + 49462 TIP3 8399 TIP3 H1 HT 0.417000 1.00800 0 + 49463 TIP3 8399 TIP3 H2 HT 0.417000 1.00800 0 + 49464 TIP3 8400 TIP3 OH2 OT -0.834000 15.9994 0 + 49465 TIP3 8400 TIP3 H1 HT 0.417000 1.00800 0 + 49466 TIP3 8400 TIP3 H2 HT 0.417000 1.00800 0 + 49467 TIP3 8401 TIP3 OH2 OT -0.834000 15.9994 0 + 49468 TIP3 8401 TIP3 H1 HT 0.417000 1.00800 0 + 49469 TIP3 8401 TIP3 H2 HT 0.417000 1.00800 0 + 49470 TIP3 8402 TIP3 OH2 OT -0.834000 15.9994 0 + 49471 TIP3 8402 TIP3 H1 HT 0.417000 1.00800 0 + 49472 TIP3 8402 TIP3 H2 HT 0.417000 1.00800 0 + 49473 TIP3 8403 TIP3 OH2 OT -0.834000 15.9994 0 + 49474 TIP3 8403 TIP3 H1 HT 0.417000 1.00800 0 + 49475 TIP3 8403 TIP3 H2 HT 0.417000 1.00800 0 + 49476 TIP3 8404 TIP3 OH2 OT -0.834000 15.9994 0 + 49477 TIP3 8404 TIP3 H1 HT 0.417000 1.00800 0 + 49478 TIP3 8404 TIP3 H2 HT 0.417000 1.00800 0 + 49479 TIP3 8405 TIP3 OH2 OT -0.834000 15.9994 0 + 49480 TIP3 8405 TIP3 H1 HT 0.417000 1.00800 0 + 49481 TIP3 8405 TIP3 H2 HT 0.417000 1.00800 0 + 49482 TIP3 8406 TIP3 OH2 OT -0.834000 15.9994 0 + 49483 TIP3 8406 TIP3 H1 HT 0.417000 1.00800 0 + 49484 TIP3 8406 TIP3 H2 HT 0.417000 1.00800 0 + 49485 TIP3 8407 TIP3 OH2 OT -0.834000 15.9994 0 + 49486 TIP3 8407 TIP3 H1 HT 0.417000 1.00800 0 + 49487 TIP3 8407 TIP3 H2 HT 0.417000 1.00800 0 + 49488 TIP3 8408 TIP3 OH2 OT -0.834000 15.9994 0 + 49489 TIP3 8408 TIP3 H1 HT 0.417000 1.00800 0 + 49490 TIP3 8408 TIP3 H2 HT 0.417000 1.00800 0 + 49491 TIP3 8409 TIP3 OH2 OT -0.834000 15.9994 0 + 49492 TIP3 8409 TIP3 H1 HT 0.417000 1.00800 0 + 49493 TIP3 8409 TIP3 H2 HT 0.417000 1.00800 0 + 49494 TIP3 8410 TIP3 OH2 OT -0.834000 15.9994 0 + 49495 TIP3 8410 TIP3 H1 HT 0.417000 1.00800 0 + 49496 TIP3 8410 TIP3 H2 HT 0.417000 1.00800 0 + 49497 TIP3 8411 TIP3 OH2 OT -0.834000 15.9994 0 + 49498 TIP3 8411 TIP3 H1 HT 0.417000 1.00800 0 + 49499 TIP3 8411 TIP3 H2 HT 0.417000 1.00800 0 + 49500 TIP3 8412 TIP3 OH2 OT -0.834000 15.9994 0 + 49501 TIP3 8412 TIP3 H1 HT 0.417000 1.00800 0 + 49502 TIP3 8412 TIP3 H2 HT 0.417000 1.00800 0 + 49503 TIP3 8413 TIP3 OH2 OT -0.834000 15.9994 0 + 49504 TIP3 8413 TIP3 H1 HT 0.417000 1.00800 0 + 49505 TIP3 8413 TIP3 H2 HT 0.417000 1.00800 0 + 49506 TIP3 8414 TIP3 OH2 OT -0.834000 15.9994 0 + 49507 TIP3 8414 TIP3 H1 HT 0.417000 1.00800 0 + 49508 TIP3 8414 TIP3 H2 HT 0.417000 1.00800 0 + 49509 TIP3 8415 TIP3 OH2 OT -0.834000 15.9994 0 + 49510 TIP3 8415 TIP3 H1 HT 0.417000 1.00800 0 + 49511 TIP3 8415 TIP3 H2 HT 0.417000 1.00800 0 + 49512 TIP3 8416 TIP3 OH2 OT -0.834000 15.9994 0 + 49513 TIP3 8416 TIP3 H1 HT 0.417000 1.00800 0 + 49514 TIP3 8416 TIP3 H2 HT 0.417000 1.00800 0 + 49515 TIP3 8417 TIP3 OH2 OT -0.834000 15.9994 0 + 49516 TIP3 8417 TIP3 H1 HT 0.417000 1.00800 0 + 49517 TIP3 8417 TIP3 H2 HT 0.417000 1.00800 0 + 49518 TIP3 8418 TIP3 OH2 OT -0.834000 15.9994 0 + 49519 TIP3 8418 TIP3 H1 HT 0.417000 1.00800 0 + 49520 TIP3 8418 TIP3 H2 HT 0.417000 1.00800 0 + 49521 TIP3 8419 TIP3 OH2 OT -0.834000 15.9994 0 + 49522 TIP3 8419 TIP3 H1 HT 0.417000 1.00800 0 + 49523 TIP3 8419 TIP3 H2 HT 0.417000 1.00800 0 + 49524 TIP3 8420 TIP3 OH2 OT -0.834000 15.9994 0 + 49525 TIP3 8420 TIP3 H1 HT 0.417000 1.00800 0 + 49526 TIP3 8420 TIP3 H2 HT 0.417000 1.00800 0 + 49527 TIP3 8421 TIP3 OH2 OT -0.834000 15.9994 0 + 49528 TIP3 8421 TIP3 H1 HT 0.417000 1.00800 0 + 49529 TIP3 8421 TIP3 H2 HT 0.417000 1.00800 0 + 49530 TIP3 8422 TIP3 OH2 OT -0.834000 15.9994 0 + 49531 TIP3 8422 TIP3 H1 HT 0.417000 1.00800 0 + 49532 TIP3 8422 TIP3 H2 HT 0.417000 1.00800 0 + 49533 TIP3 8423 TIP3 OH2 OT -0.834000 15.9994 0 + 49534 TIP3 8423 TIP3 H1 HT 0.417000 1.00800 0 + 49535 TIP3 8423 TIP3 H2 HT 0.417000 1.00800 0 + 49536 TIP3 8424 TIP3 OH2 OT -0.834000 15.9994 0 + 49537 TIP3 8424 TIP3 H1 HT 0.417000 1.00800 0 + 49538 TIP3 8424 TIP3 H2 HT 0.417000 1.00800 0 + 49539 TIP3 8425 TIP3 OH2 OT -0.834000 15.9994 0 + 49540 TIP3 8425 TIP3 H1 HT 0.417000 1.00800 0 + 49541 TIP3 8425 TIP3 H2 HT 0.417000 1.00800 0 + 49542 TIP3 8426 TIP3 OH2 OT -0.834000 15.9994 0 + 49543 TIP3 8426 TIP3 H1 HT 0.417000 1.00800 0 + 49544 TIP3 8426 TIP3 H2 HT 0.417000 1.00800 0 + 49545 TIP3 8427 TIP3 OH2 OT -0.834000 15.9994 0 + 49546 TIP3 8427 TIP3 H1 HT 0.417000 1.00800 0 + 49547 TIP3 8427 TIP3 H2 HT 0.417000 1.00800 0 + 49548 TIP3 8428 TIP3 OH2 OT -0.834000 15.9994 0 + 49549 TIP3 8428 TIP3 H1 HT 0.417000 1.00800 0 + 49550 TIP3 8428 TIP3 H2 HT 0.417000 1.00800 0 + 49551 TIP3 8429 TIP3 OH2 OT -0.834000 15.9994 0 + 49552 TIP3 8429 TIP3 H1 HT 0.417000 1.00800 0 + 49553 TIP3 8429 TIP3 H2 HT 0.417000 1.00800 0 + 49554 TIP3 8430 TIP3 OH2 OT -0.834000 15.9994 0 + 49555 TIP3 8430 TIP3 H1 HT 0.417000 1.00800 0 + 49556 TIP3 8430 TIP3 H2 HT 0.417000 1.00800 0 + 49557 TIP3 8431 TIP3 OH2 OT -0.834000 15.9994 0 + 49558 TIP3 8431 TIP3 H1 HT 0.417000 1.00800 0 + 49559 TIP3 8431 TIP3 H2 HT 0.417000 1.00800 0 + 49560 TIP3 8432 TIP3 OH2 OT -0.834000 15.9994 0 + 49561 TIP3 8432 TIP3 H1 HT 0.417000 1.00800 0 + 49562 TIP3 8432 TIP3 H2 HT 0.417000 1.00800 0 + 49563 TIP3 8433 TIP3 OH2 OT -0.834000 15.9994 0 + 49564 TIP3 8433 TIP3 H1 HT 0.417000 1.00800 0 + 49565 TIP3 8433 TIP3 H2 HT 0.417000 1.00800 0 + 49566 TIP3 8434 TIP3 OH2 OT -0.834000 15.9994 0 + 49567 TIP3 8434 TIP3 H1 HT 0.417000 1.00800 0 + 49568 TIP3 8434 TIP3 H2 HT 0.417000 1.00800 0 + 49569 TIP3 8435 TIP3 OH2 OT -0.834000 15.9994 0 + 49570 TIP3 8435 TIP3 H1 HT 0.417000 1.00800 0 + 49571 TIP3 8435 TIP3 H2 HT 0.417000 1.00800 0 + 49572 TIP3 8436 TIP3 OH2 OT -0.834000 15.9994 0 + 49573 TIP3 8436 TIP3 H1 HT 0.417000 1.00800 0 + 49574 TIP3 8436 TIP3 H2 HT 0.417000 1.00800 0 + 49575 TIP3 8437 TIP3 OH2 OT -0.834000 15.9994 0 + 49576 TIP3 8437 TIP3 H1 HT 0.417000 1.00800 0 + 49577 TIP3 8437 TIP3 H2 HT 0.417000 1.00800 0 + 49578 TIP3 8438 TIP3 OH2 OT -0.834000 15.9994 0 + 49579 TIP3 8438 TIP3 H1 HT 0.417000 1.00800 0 + 49580 TIP3 8438 TIP3 H2 HT 0.417000 1.00800 0 + 49581 TIP3 8439 TIP3 OH2 OT -0.834000 15.9994 0 + 49582 TIP3 8439 TIP3 H1 HT 0.417000 1.00800 0 + 49583 TIP3 8439 TIP3 H2 HT 0.417000 1.00800 0 + 49584 TIP3 8440 TIP3 OH2 OT -0.834000 15.9994 0 + 49585 TIP3 8440 TIP3 H1 HT 0.417000 1.00800 0 + 49586 TIP3 8440 TIP3 H2 HT 0.417000 1.00800 0 + 49587 TIP3 8441 TIP3 OH2 OT -0.834000 15.9994 0 + 49588 TIP3 8441 TIP3 H1 HT 0.417000 1.00800 0 + 49589 TIP3 8441 TIP3 H2 HT 0.417000 1.00800 0 + 49590 TIP3 8442 TIP3 OH2 OT -0.834000 15.9994 0 + 49591 TIP3 8442 TIP3 H1 HT 0.417000 1.00800 0 + 49592 TIP3 8442 TIP3 H2 HT 0.417000 1.00800 0 + 49593 TIP3 8443 TIP3 OH2 OT -0.834000 15.9994 0 + 49594 TIP3 8443 TIP3 H1 HT 0.417000 1.00800 0 + 49595 TIP3 8443 TIP3 H2 HT 0.417000 1.00800 0 + 49596 TIP3 8444 TIP3 OH2 OT -0.834000 15.9994 0 + 49597 TIP3 8444 TIP3 H1 HT 0.417000 1.00800 0 + 49598 TIP3 8444 TIP3 H2 HT 0.417000 1.00800 0 + 49599 TIP3 8445 TIP3 OH2 OT -0.834000 15.9994 0 + 49600 TIP3 8445 TIP3 H1 HT 0.417000 1.00800 0 + 49601 TIP3 8445 TIP3 H2 HT 0.417000 1.00800 0 + 49602 TIP3 8446 TIP3 OH2 OT -0.834000 15.9994 0 + 49603 TIP3 8446 TIP3 H1 HT 0.417000 1.00800 0 + 49604 TIP3 8446 TIP3 H2 HT 0.417000 1.00800 0 + 49605 TIP3 8447 TIP3 OH2 OT -0.834000 15.9994 0 + 49606 TIP3 8447 TIP3 H1 HT 0.417000 1.00800 0 + 49607 TIP3 8447 TIP3 H2 HT 0.417000 1.00800 0 + 49608 TIP3 8448 TIP3 OH2 OT -0.834000 15.9994 0 + 49609 TIP3 8448 TIP3 H1 HT 0.417000 1.00800 0 + 49610 TIP3 8448 TIP3 H2 HT 0.417000 1.00800 0 + 49611 TIP3 8449 TIP3 OH2 OT -0.834000 15.9994 0 + 49612 TIP3 8449 TIP3 H1 HT 0.417000 1.00800 0 + 49613 TIP3 8449 TIP3 H2 HT 0.417000 1.00800 0 + 49614 TIP3 8450 TIP3 OH2 OT -0.834000 15.9994 0 + 49615 TIP3 8450 TIP3 H1 HT 0.417000 1.00800 0 + 49616 TIP3 8450 TIP3 H2 HT 0.417000 1.00800 0 + 49617 TIP3 8451 TIP3 OH2 OT -0.834000 15.9994 0 + 49618 TIP3 8451 TIP3 H1 HT 0.417000 1.00800 0 + 49619 TIP3 8451 TIP3 H2 HT 0.417000 1.00800 0 + 49620 TIP3 8452 TIP3 OH2 OT -0.834000 15.9994 0 + 49621 TIP3 8452 TIP3 H1 HT 0.417000 1.00800 0 + 49622 TIP3 8452 TIP3 H2 HT 0.417000 1.00800 0 + 49623 TIP3 8453 TIP3 OH2 OT -0.834000 15.9994 0 + 49624 TIP3 8453 TIP3 H1 HT 0.417000 1.00800 0 + 49625 TIP3 8453 TIP3 H2 HT 0.417000 1.00800 0 + 49626 TIP3 8454 TIP3 OH2 OT -0.834000 15.9994 0 + 49627 TIP3 8454 TIP3 H1 HT 0.417000 1.00800 0 + 49628 TIP3 8454 TIP3 H2 HT 0.417000 1.00800 0 + 49629 TIP3 8455 TIP3 OH2 OT -0.834000 15.9994 0 + 49630 TIP3 8455 TIP3 H1 HT 0.417000 1.00800 0 + 49631 TIP3 8455 TIP3 H2 HT 0.417000 1.00800 0 + 49632 TIP3 8456 TIP3 OH2 OT -0.834000 15.9994 0 + 49633 TIP3 8456 TIP3 H1 HT 0.417000 1.00800 0 + 49634 TIP3 8456 TIP3 H2 HT 0.417000 1.00800 0 + 49635 TIP3 8457 TIP3 OH2 OT -0.834000 15.9994 0 + 49636 TIP3 8457 TIP3 H1 HT 0.417000 1.00800 0 + 49637 TIP3 8457 TIP3 H2 HT 0.417000 1.00800 0 + 49638 TIP3 8458 TIP3 OH2 OT -0.834000 15.9994 0 + 49639 TIP3 8458 TIP3 H1 HT 0.417000 1.00800 0 + 49640 TIP3 8458 TIP3 H2 HT 0.417000 1.00800 0 + 49641 TIP3 8459 TIP3 OH2 OT -0.834000 15.9994 0 + 49642 TIP3 8459 TIP3 H1 HT 0.417000 1.00800 0 + 49643 TIP3 8459 TIP3 H2 HT 0.417000 1.00800 0 + 49644 TIP3 8460 TIP3 OH2 OT -0.834000 15.9994 0 + 49645 TIP3 8460 TIP3 H1 HT 0.417000 1.00800 0 + 49646 TIP3 8460 TIP3 H2 HT 0.417000 1.00800 0 + 49647 TIP3 8461 TIP3 OH2 OT -0.834000 15.9994 0 + 49648 TIP3 8461 TIP3 H1 HT 0.417000 1.00800 0 + 49649 TIP3 8461 TIP3 H2 HT 0.417000 1.00800 0 + 49650 TIP3 8462 TIP3 OH2 OT -0.834000 15.9994 0 + 49651 TIP3 8462 TIP3 H1 HT 0.417000 1.00800 0 + 49652 TIP3 8462 TIP3 H2 HT 0.417000 1.00800 0 + 49653 TIP3 8463 TIP3 OH2 OT -0.834000 15.9994 0 + 49654 TIP3 8463 TIP3 H1 HT 0.417000 1.00800 0 + 49655 TIP3 8463 TIP3 H2 HT 0.417000 1.00800 0 + 49656 TIP3 8464 TIP3 OH2 OT -0.834000 15.9994 0 + 49657 TIP3 8464 TIP3 H1 HT 0.417000 1.00800 0 + 49658 TIP3 8464 TIP3 H2 HT 0.417000 1.00800 0 + 49659 TIP3 8465 TIP3 OH2 OT -0.834000 15.9994 0 + 49660 TIP3 8465 TIP3 H1 HT 0.417000 1.00800 0 + 49661 TIP3 8465 TIP3 H2 HT 0.417000 1.00800 0 + 49662 TIP3 8466 TIP3 OH2 OT -0.834000 15.9994 0 + 49663 TIP3 8466 TIP3 H1 HT 0.417000 1.00800 0 + 49664 TIP3 8466 TIP3 H2 HT 0.417000 1.00800 0 + 49665 TIP3 8467 TIP3 OH2 OT -0.834000 15.9994 0 + 49666 TIP3 8467 TIP3 H1 HT 0.417000 1.00800 0 + 49667 TIP3 8467 TIP3 H2 HT 0.417000 1.00800 0 + 49668 TIP3 8468 TIP3 OH2 OT -0.834000 15.9994 0 + 49669 TIP3 8468 TIP3 H1 HT 0.417000 1.00800 0 + 49670 TIP3 8468 TIP3 H2 HT 0.417000 1.00800 0 + 49671 TIP3 8469 TIP3 OH2 OT -0.834000 15.9994 0 + 49672 TIP3 8469 TIP3 H1 HT 0.417000 1.00800 0 + 49673 TIP3 8469 TIP3 H2 HT 0.417000 1.00800 0 + 49674 TIP3 8470 TIP3 OH2 OT -0.834000 15.9994 0 + 49675 TIP3 8470 TIP3 H1 HT 0.417000 1.00800 0 + 49676 TIP3 8470 TIP3 H2 HT 0.417000 1.00800 0 + 49677 TIP3 8471 TIP3 OH2 OT -0.834000 15.9994 0 + 49678 TIP3 8471 TIP3 H1 HT 0.417000 1.00800 0 + 49679 TIP3 8471 TIP3 H2 HT 0.417000 1.00800 0 + 49680 TIP3 8472 TIP3 OH2 OT -0.834000 15.9994 0 + 49681 TIP3 8472 TIP3 H1 HT 0.417000 1.00800 0 + 49682 TIP3 8472 TIP3 H2 HT 0.417000 1.00800 0 + 49683 TIP3 8473 TIP3 OH2 OT -0.834000 15.9994 0 + 49684 TIP3 8473 TIP3 H1 HT 0.417000 1.00800 0 + 49685 TIP3 8473 TIP3 H2 HT 0.417000 1.00800 0 + 49686 TIP3 8474 TIP3 OH2 OT -0.834000 15.9994 0 + 49687 TIP3 8474 TIP3 H1 HT 0.417000 1.00800 0 + 49688 TIP3 8474 TIP3 H2 HT 0.417000 1.00800 0 + 49689 TIP3 8475 TIP3 OH2 OT -0.834000 15.9994 0 + 49690 TIP3 8475 TIP3 H1 HT 0.417000 1.00800 0 + 49691 TIP3 8475 TIP3 H2 HT 0.417000 1.00800 0 + 49692 TIP3 8476 TIP3 OH2 OT -0.834000 15.9994 0 + 49693 TIP3 8476 TIP3 H1 HT 0.417000 1.00800 0 + 49694 TIP3 8476 TIP3 H2 HT 0.417000 1.00800 0 + 49695 TIP3 8477 TIP3 OH2 OT -0.834000 15.9994 0 + 49696 TIP3 8477 TIP3 H1 HT 0.417000 1.00800 0 + 49697 TIP3 8477 TIP3 H2 HT 0.417000 1.00800 0 + 49698 TIP3 8478 TIP3 OH2 OT -0.834000 15.9994 0 + 49699 TIP3 8478 TIP3 H1 HT 0.417000 1.00800 0 + 49700 TIP3 8478 TIP3 H2 HT 0.417000 1.00800 0 + 49701 TIP3 8479 TIP3 OH2 OT -0.834000 15.9994 0 + 49702 TIP3 8479 TIP3 H1 HT 0.417000 1.00800 0 + 49703 TIP3 8479 TIP3 H2 HT 0.417000 1.00800 0 + 49704 TIP3 8480 TIP3 OH2 OT -0.834000 15.9994 0 + 49705 TIP3 8480 TIP3 H1 HT 0.417000 1.00800 0 + 49706 TIP3 8480 TIP3 H2 HT 0.417000 1.00800 0 + 49707 TIP3 8481 TIP3 OH2 OT -0.834000 15.9994 0 + 49708 TIP3 8481 TIP3 H1 HT 0.417000 1.00800 0 + 49709 TIP3 8481 TIP3 H2 HT 0.417000 1.00800 0 + 49710 TIP3 8482 TIP3 OH2 OT -0.834000 15.9994 0 + 49711 TIP3 8482 TIP3 H1 HT 0.417000 1.00800 0 + 49712 TIP3 8482 TIP3 H2 HT 0.417000 1.00800 0 + 49713 TIP3 8483 TIP3 OH2 OT -0.834000 15.9994 0 + 49714 TIP3 8483 TIP3 H1 HT 0.417000 1.00800 0 + 49715 TIP3 8483 TIP3 H2 HT 0.417000 1.00800 0 + 49716 TIP3 8484 TIP3 OH2 OT -0.834000 15.9994 0 + 49717 TIP3 8484 TIP3 H1 HT 0.417000 1.00800 0 + 49718 TIP3 8484 TIP3 H2 HT 0.417000 1.00800 0 + 49719 TIP3 8485 TIP3 OH2 OT -0.834000 15.9994 0 + 49720 TIP3 8485 TIP3 H1 HT 0.417000 1.00800 0 + 49721 TIP3 8485 TIP3 H2 HT 0.417000 1.00800 0 + 49722 TIP3 8486 TIP3 OH2 OT -0.834000 15.9994 0 + 49723 TIP3 8486 TIP3 H1 HT 0.417000 1.00800 0 + 49724 TIP3 8486 TIP3 H2 HT 0.417000 1.00800 0 + 49725 TIP3 8487 TIP3 OH2 OT -0.834000 15.9994 0 + 49726 TIP3 8487 TIP3 H1 HT 0.417000 1.00800 0 + 49727 TIP3 8487 TIP3 H2 HT 0.417000 1.00800 0 + 49728 TIP3 8488 TIP3 OH2 OT -0.834000 15.9994 0 + 49729 TIP3 8488 TIP3 H1 HT 0.417000 1.00800 0 + 49730 TIP3 8488 TIP3 H2 HT 0.417000 1.00800 0 + 49731 TIP3 8489 TIP3 OH2 OT -0.834000 15.9994 0 + 49732 TIP3 8489 TIP3 H1 HT 0.417000 1.00800 0 + 49733 TIP3 8489 TIP3 H2 HT 0.417000 1.00800 0 + 49734 TIP3 8490 TIP3 OH2 OT -0.834000 15.9994 0 + 49735 TIP3 8490 TIP3 H1 HT 0.417000 1.00800 0 + 49736 TIP3 8490 TIP3 H2 HT 0.417000 1.00800 0 + 49737 TIP3 8491 TIP3 OH2 OT -0.834000 15.9994 0 + 49738 TIP3 8491 TIP3 H1 HT 0.417000 1.00800 0 + 49739 TIP3 8491 TIP3 H2 HT 0.417000 1.00800 0 + 49740 TIP3 8492 TIP3 OH2 OT -0.834000 15.9994 0 + 49741 TIP3 8492 TIP3 H1 HT 0.417000 1.00800 0 + 49742 TIP3 8492 TIP3 H2 HT 0.417000 1.00800 0 + 49743 TIP3 8493 TIP3 OH2 OT -0.834000 15.9994 0 + 49744 TIP3 8493 TIP3 H1 HT 0.417000 1.00800 0 + 49745 TIP3 8493 TIP3 H2 HT 0.417000 1.00800 0 + 49746 TIP3 8494 TIP3 OH2 OT -0.834000 15.9994 0 + 49747 TIP3 8494 TIP3 H1 HT 0.417000 1.00800 0 + 49748 TIP3 8494 TIP3 H2 HT 0.417000 1.00800 0 + 49749 TIP3 8495 TIP3 OH2 OT -0.834000 15.9994 0 + 49750 TIP3 8495 TIP3 H1 HT 0.417000 1.00800 0 + 49751 TIP3 8495 TIP3 H2 HT 0.417000 1.00800 0 + 49752 TIP3 8496 TIP3 OH2 OT -0.834000 15.9994 0 + 49753 TIP3 8496 TIP3 H1 HT 0.417000 1.00800 0 + 49754 TIP3 8496 TIP3 H2 HT 0.417000 1.00800 0 + 49755 TIP3 8497 TIP3 OH2 OT -0.834000 15.9994 0 + 49756 TIP3 8497 TIP3 H1 HT 0.417000 1.00800 0 + 49757 TIP3 8497 TIP3 H2 HT 0.417000 1.00800 0 + 49758 TIP3 8498 TIP3 OH2 OT -0.834000 15.9994 0 + 49759 TIP3 8498 TIP3 H1 HT 0.417000 1.00800 0 + 49760 TIP3 8498 TIP3 H2 HT 0.417000 1.00800 0 + 49761 TIP3 8499 TIP3 OH2 OT -0.834000 15.9994 0 + 49762 TIP3 8499 TIP3 H1 HT 0.417000 1.00800 0 + 49763 TIP3 8499 TIP3 H2 HT 0.417000 1.00800 0 + 49764 TIP3 8500 TIP3 OH2 OT -0.834000 15.9994 0 + 49765 TIP3 8500 TIP3 H1 HT 0.417000 1.00800 0 + 49766 TIP3 8500 TIP3 H2 HT 0.417000 1.00800 0 + 49767 TIP3 8501 TIP3 OH2 OT -0.834000 15.9994 0 + 49768 TIP3 8501 TIP3 H1 HT 0.417000 1.00800 0 + 49769 TIP3 8501 TIP3 H2 HT 0.417000 1.00800 0 + 49770 TIP3 8502 TIP3 OH2 OT -0.834000 15.9994 0 + 49771 TIP3 8502 TIP3 H1 HT 0.417000 1.00800 0 + 49772 TIP3 8502 TIP3 H2 HT 0.417000 1.00800 0 + 49773 TIP3 8503 TIP3 OH2 OT -0.834000 15.9994 0 + 49774 TIP3 8503 TIP3 H1 HT 0.417000 1.00800 0 + 49775 TIP3 8503 TIP3 H2 HT 0.417000 1.00800 0 + 49776 TIP3 8504 TIP3 OH2 OT -0.834000 15.9994 0 + 49777 TIP3 8504 TIP3 H1 HT 0.417000 1.00800 0 + 49778 TIP3 8504 TIP3 H2 HT 0.417000 1.00800 0 + 49779 TIP3 8505 TIP3 OH2 OT -0.834000 15.9994 0 + 49780 TIP3 8505 TIP3 H1 HT 0.417000 1.00800 0 + 49781 TIP3 8505 TIP3 H2 HT 0.417000 1.00800 0 + 49782 TIP3 8506 TIP3 OH2 OT -0.834000 15.9994 0 + 49783 TIP3 8506 TIP3 H1 HT 0.417000 1.00800 0 + 49784 TIP3 8506 TIP3 H2 HT 0.417000 1.00800 0 + 49785 TIP3 8507 TIP3 OH2 OT -0.834000 15.9994 0 + 49786 TIP3 8507 TIP3 H1 HT 0.417000 1.00800 0 + 49787 TIP3 8507 TIP3 H2 HT 0.417000 1.00800 0 + 49788 TIP3 8508 TIP3 OH2 OT -0.834000 15.9994 0 + 49789 TIP3 8508 TIP3 H1 HT 0.417000 1.00800 0 + 49790 TIP3 8508 TIP3 H2 HT 0.417000 1.00800 0 + 49791 TIP3 8509 TIP3 OH2 OT -0.834000 15.9994 0 + 49792 TIP3 8509 TIP3 H1 HT 0.417000 1.00800 0 + 49793 TIP3 8509 TIP3 H2 HT 0.417000 1.00800 0 + 49794 TIP3 8510 TIP3 OH2 OT -0.834000 15.9994 0 + 49795 TIP3 8510 TIP3 H1 HT 0.417000 1.00800 0 + 49796 TIP3 8510 TIP3 H2 HT 0.417000 1.00800 0 + 49797 TIP3 8511 TIP3 OH2 OT -0.834000 15.9994 0 + 49798 TIP3 8511 TIP3 H1 HT 0.417000 1.00800 0 + 49799 TIP3 8511 TIP3 H2 HT 0.417000 1.00800 0 + 49800 TIP3 8512 TIP3 OH2 OT -0.834000 15.9994 0 + 49801 TIP3 8512 TIP3 H1 HT 0.417000 1.00800 0 + 49802 TIP3 8512 TIP3 H2 HT 0.417000 1.00800 0 + 49803 TIP3 8513 TIP3 OH2 OT -0.834000 15.9994 0 + 49804 TIP3 8513 TIP3 H1 HT 0.417000 1.00800 0 + 49805 TIP3 8513 TIP3 H2 HT 0.417000 1.00800 0 + 49806 TIP3 8514 TIP3 OH2 OT -0.834000 15.9994 0 + 49807 TIP3 8514 TIP3 H1 HT 0.417000 1.00800 0 + 49808 TIP3 8514 TIP3 H2 HT 0.417000 1.00800 0 + 49809 TIP3 8515 TIP3 OH2 OT -0.834000 15.9994 0 + 49810 TIP3 8515 TIP3 H1 HT 0.417000 1.00800 0 + 49811 TIP3 8515 TIP3 H2 HT 0.417000 1.00800 0 + 49812 TIP3 8516 TIP3 OH2 OT -0.834000 15.9994 0 + 49813 TIP3 8516 TIP3 H1 HT 0.417000 1.00800 0 + 49814 TIP3 8516 TIP3 H2 HT 0.417000 1.00800 0 + 49815 TIP3 8517 TIP3 OH2 OT -0.834000 15.9994 0 + 49816 TIP3 8517 TIP3 H1 HT 0.417000 1.00800 0 + 49817 TIP3 8517 TIP3 H2 HT 0.417000 1.00800 0 + 49818 TIP3 8518 TIP3 OH2 OT -0.834000 15.9994 0 + 49819 TIP3 8518 TIP3 H1 HT 0.417000 1.00800 0 + 49820 TIP3 8518 TIP3 H2 HT 0.417000 1.00800 0 + 49821 TIP3 8519 TIP3 OH2 OT -0.834000 15.9994 0 + 49822 TIP3 8519 TIP3 H1 HT 0.417000 1.00800 0 + 49823 TIP3 8519 TIP3 H2 HT 0.417000 1.00800 0 + 49824 TIP3 8520 TIP3 OH2 OT -0.834000 15.9994 0 + 49825 TIP3 8520 TIP3 H1 HT 0.417000 1.00800 0 + 49826 TIP3 8520 TIP3 H2 HT 0.417000 1.00800 0 + 49827 TIP3 8521 TIP3 OH2 OT -0.834000 15.9994 0 + 49828 TIP3 8521 TIP3 H1 HT 0.417000 1.00800 0 + 49829 TIP3 8521 TIP3 H2 HT 0.417000 1.00800 0 + 49830 TIP3 8522 TIP3 OH2 OT -0.834000 15.9994 0 + 49831 TIP3 8522 TIP3 H1 HT 0.417000 1.00800 0 + 49832 TIP3 8522 TIP3 H2 HT 0.417000 1.00800 0 + 49833 TIP3 8523 TIP3 OH2 OT -0.834000 15.9994 0 + 49834 TIP3 8523 TIP3 H1 HT 0.417000 1.00800 0 + 49835 TIP3 8523 TIP3 H2 HT 0.417000 1.00800 0 + 49836 TIP3 8524 TIP3 OH2 OT -0.834000 15.9994 0 + 49837 TIP3 8524 TIP3 H1 HT 0.417000 1.00800 0 + 49838 TIP3 8524 TIP3 H2 HT 0.417000 1.00800 0 + 49839 TIP3 8525 TIP3 OH2 OT -0.834000 15.9994 0 + 49840 TIP3 8525 TIP3 H1 HT 0.417000 1.00800 0 + 49841 TIP3 8525 TIP3 H2 HT 0.417000 1.00800 0 + 49842 TIP3 8526 TIP3 OH2 OT -0.834000 15.9994 0 + 49843 TIP3 8526 TIP3 H1 HT 0.417000 1.00800 0 + 49844 TIP3 8526 TIP3 H2 HT 0.417000 1.00800 0 + 49845 TIP3 8527 TIP3 OH2 OT -0.834000 15.9994 0 + 49846 TIP3 8527 TIP3 H1 HT 0.417000 1.00800 0 + 49847 TIP3 8527 TIP3 H2 HT 0.417000 1.00800 0 + 49848 TIP3 8528 TIP3 OH2 OT -0.834000 15.9994 0 + 49849 TIP3 8528 TIP3 H1 HT 0.417000 1.00800 0 + 49850 TIP3 8528 TIP3 H2 HT 0.417000 1.00800 0 + 49851 TIP3 8529 TIP3 OH2 OT -0.834000 15.9994 0 + 49852 TIP3 8529 TIP3 H1 HT 0.417000 1.00800 0 + 49853 TIP3 8529 TIP3 H2 HT 0.417000 1.00800 0 + 49854 TIP3 8530 TIP3 OH2 OT -0.834000 15.9994 0 + 49855 TIP3 8530 TIP3 H1 HT 0.417000 1.00800 0 + 49856 TIP3 8530 TIP3 H2 HT 0.417000 1.00800 0 + 49857 TIP3 8531 TIP3 OH2 OT -0.834000 15.9994 0 + 49858 TIP3 8531 TIP3 H1 HT 0.417000 1.00800 0 + 49859 TIP3 8531 TIP3 H2 HT 0.417000 1.00800 0 + 49860 TIP3 8532 TIP3 OH2 OT -0.834000 15.9994 0 + 49861 TIP3 8532 TIP3 H1 HT 0.417000 1.00800 0 + 49862 TIP3 8532 TIP3 H2 HT 0.417000 1.00800 0 + 49863 TIP3 8533 TIP3 OH2 OT -0.834000 15.9994 0 + 49864 TIP3 8533 TIP3 H1 HT 0.417000 1.00800 0 + 49865 TIP3 8533 TIP3 H2 HT 0.417000 1.00800 0 + 49866 TIP3 8534 TIP3 OH2 OT -0.834000 15.9994 0 + 49867 TIP3 8534 TIP3 H1 HT 0.417000 1.00800 0 + 49868 TIP3 8534 TIP3 H2 HT 0.417000 1.00800 0 + 49869 TIP3 8535 TIP3 OH2 OT -0.834000 15.9994 0 + 49870 TIP3 8535 TIP3 H1 HT 0.417000 1.00800 0 + 49871 TIP3 8535 TIP3 H2 HT 0.417000 1.00800 0 + 49872 TIP3 8536 TIP3 OH2 OT -0.834000 15.9994 0 + 49873 TIP3 8536 TIP3 H1 HT 0.417000 1.00800 0 + 49874 TIP3 8536 TIP3 H2 HT 0.417000 1.00800 0 + 49875 TIP3 8537 TIP3 OH2 OT -0.834000 15.9994 0 + 49876 TIP3 8537 TIP3 H1 HT 0.417000 1.00800 0 + 49877 TIP3 8537 TIP3 H2 HT 0.417000 1.00800 0 + 49878 TIP3 8538 TIP3 OH2 OT -0.834000 15.9994 0 + 49879 TIP3 8538 TIP3 H1 HT 0.417000 1.00800 0 + 49880 TIP3 8538 TIP3 H2 HT 0.417000 1.00800 0 + 49881 TIP3 8539 TIP3 OH2 OT -0.834000 15.9994 0 + 49882 TIP3 8539 TIP3 H1 HT 0.417000 1.00800 0 + 49883 TIP3 8539 TIP3 H2 HT 0.417000 1.00800 0 + 49884 TIP3 8540 TIP3 OH2 OT -0.834000 15.9994 0 + 49885 TIP3 8540 TIP3 H1 HT 0.417000 1.00800 0 + 49886 TIP3 8540 TIP3 H2 HT 0.417000 1.00800 0 + 49887 TIP3 8541 TIP3 OH2 OT -0.834000 15.9994 0 + 49888 TIP3 8541 TIP3 H1 HT 0.417000 1.00800 0 + 49889 TIP3 8541 TIP3 H2 HT 0.417000 1.00800 0 + 49890 TIP3 8542 TIP3 OH2 OT -0.834000 15.9994 0 + 49891 TIP3 8542 TIP3 H1 HT 0.417000 1.00800 0 + 49892 TIP3 8542 TIP3 H2 HT 0.417000 1.00800 0 + 49893 TIP3 8543 TIP3 OH2 OT -0.834000 15.9994 0 + 49894 TIP3 8543 TIP3 H1 HT 0.417000 1.00800 0 + 49895 TIP3 8543 TIP3 H2 HT 0.417000 1.00800 0 + 49896 TIP3 8544 TIP3 OH2 OT -0.834000 15.9994 0 + 49897 TIP3 8544 TIP3 H1 HT 0.417000 1.00800 0 + 49898 TIP3 8544 TIP3 H2 HT 0.417000 1.00800 0 + 49899 TIP3 8545 TIP3 OH2 OT -0.834000 15.9994 0 + 49900 TIP3 8545 TIP3 H1 HT 0.417000 1.00800 0 + 49901 TIP3 8545 TIP3 H2 HT 0.417000 1.00800 0 + 49902 TIP3 8546 TIP3 OH2 OT -0.834000 15.9994 0 + 49903 TIP3 8546 TIP3 H1 HT 0.417000 1.00800 0 + 49904 TIP3 8546 TIP3 H2 HT 0.417000 1.00800 0 + 49905 TIP3 8547 TIP3 OH2 OT -0.834000 15.9994 0 + 49906 TIP3 8547 TIP3 H1 HT 0.417000 1.00800 0 + 49907 TIP3 8547 TIP3 H2 HT 0.417000 1.00800 0 + 49908 TIP3 8548 TIP3 OH2 OT -0.834000 15.9994 0 + 49909 TIP3 8548 TIP3 H1 HT 0.417000 1.00800 0 + 49910 TIP3 8548 TIP3 H2 HT 0.417000 1.00800 0 + 49911 TIP3 8549 TIP3 OH2 OT -0.834000 15.9994 0 + 49912 TIP3 8549 TIP3 H1 HT 0.417000 1.00800 0 + 49913 TIP3 8549 TIP3 H2 HT 0.417000 1.00800 0 + 49914 TIP3 8550 TIP3 OH2 OT -0.834000 15.9994 0 + 49915 TIP3 8550 TIP3 H1 HT 0.417000 1.00800 0 + 49916 TIP3 8550 TIP3 H2 HT 0.417000 1.00800 0 + 49917 TIP3 8551 TIP3 OH2 OT -0.834000 15.9994 0 + 49918 TIP3 8551 TIP3 H1 HT 0.417000 1.00800 0 + 49919 TIP3 8551 TIP3 H2 HT 0.417000 1.00800 0 + 49920 TIP3 8552 TIP3 OH2 OT -0.834000 15.9994 0 + 49921 TIP3 8552 TIP3 H1 HT 0.417000 1.00800 0 + 49922 TIP3 8552 TIP3 H2 HT 0.417000 1.00800 0 + 49923 TIP3 8553 TIP3 OH2 OT -0.834000 15.9994 0 + 49924 TIP3 8553 TIP3 H1 HT 0.417000 1.00800 0 + 49925 TIP3 8553 TIP3 H2 HT 0.417000 1.00800 0 + 49926 TIP3 8554 TIP3 OH2 OT -0.834000 15.9994 0 + 49927 TIP3 8554 TIP3 H1 HT 0.417000 1.00800 0 + 49928 TIP3 8554 TIP3 H2 HT 0.417000 1.00800 0 + 49929 TIP3 8555 TIP3 OH2 OT -0.834000 15.9994 0 + 49930 TIP3 8555 TIP3 H1 HT 0.417000 1.00800 0 + 49931 TIP3 8555 TIP3 H2 HT 0.417000 1.00800 0 + 49932 TIP3 8556 TIP3 OH2 OT -0.834000 15.9994 0 + 49933 TIP3 8556 TIP3 H1 HT 0.417000 1.00800 0 + 49934 TIP3 8556 TIP3 H2 HT 0.417000 1.00800 0 + 49935 TIP3 8557 TIP3 OH2 OT -0.834000 15.9994 0 + 49936 TIP3 8557 TIP3 H1 HT 0.417000 1.00800 0 + 49937 TIP3 8557 TIP3 H2 HT 0.417000 1.00800 0 + 49938 TIP3 8558 TIP3 OH2 OT -0.834000 15.9994 0 + 49939 TIP3 8558 TIP3 H1 HT 0.417000 1.00800 0 + 49940 TIP3 8558 TIP3 H2 HT 0.417000 1.00800 0 + 49941 TIP3 8559 TIP3 OH2 OT -0.834000 15.9994 0 + 49942 TIP3 8559 TIP3 H1 HT 0.417000 1.00800 0 + 49943 TIP3 8559 TIP3 H2 HT 0.417000 1.00800 0 + 49944 TIP3 8560 TIP3 OH2 OT -0.834000 15.9994 0 + 49945 TIP3 8560 TIP3 H1 HT 0.417000 1.00800 0 + 49946 TIP3 8560 TIP3 H2 HT 0.417000 1.00800 0 + 49947 TIP3 8561 TIP3 OH2 OT -0.834000 15.9994 0 + 49948 TIP3 8561 TIP3 H1 HT 0.417000 1.00800 0 + 49949 TIP3 8561 TIP3 H2 HT 0.417000 1.00800 0 + 49950 TIP3 8562 TIP3 OH2 OT -0.834000 15.9994 0 + 49951 TIP3 8562 TIP3 H1 HT 0.417000 1.00800 0 + 49952 TIP3 8562 TIP3 H2 HT 0.417000 1.00800 0 + 49953 TIP3 8563 TIP3 OH2 OT -0.834000 15.9994 0 + 49954 TIP3 8563 TIP3 H1 HT 0.417000 1.00800 0 + 49955 TIP3 8563 TIP3 H2 HT 0.417000 1.00800 0 + 49956 TIP3 8564 TIP3 OH2 OT -0.834000 15.9994 0 + 49957 TIP3 8564 TIP3 H1 HT 0.417000 1.00800 0 + 49958 TIP3 8564 TIP3 H2 HT 0.417000 1.00800 0 + 49959 TIP3 8565 TIP3 OH2 OT -0.834000 15.9994 0 + 49960 TIP3 8565 TIP3 H1 HT 0.417000 1.00800 0 + 49961 TIP3 8565 TIP3 H2 HT 0.417000 1.00800 0 + 49962 TIP3 8566 TIP3 OH2 OT -0.834000 15.9994 0 + 49963 TIP3 8566 TIP3 H1 HT 0.417000 1.00800 0 + 49964 TIP3 8566 TIP3 H2 HT 0.417000 1.00800 0 + 49965 TIP3 8567 TIP3 OH2 OT -0.834000 15.9994 0 + 49966 TIP3 8567 TIP3 H1 HT 0.417000 1.00800 0 + 49967 TIP3 8567 TIP3 H2 HT 0.417000 1.00800 0 + 49968 TIP3 8568 TIP3 OH2 OT -0.834000 15.9994 0 + 49969 TIP3 8568 TIP3 H1 HT 0.417000 1.00800 0 + 49970 TIP3 8568 TIP3 H2 HT 0.417000 1.00800 0 + 49971 TIP3 8569 TIP3 OH2 OT -0.834000 15.9994 0 + 49972 TIP3 8569 TIP3 H1 HT 0.417000 1.00800 0 + 49973 TIP3 8569 TIP3 H2 HT 0.417000 1.00800 0 + 49974 TIP3 8570 TIP3 OH2 OT -0.834000 15.9994 0 + 49975 TIP3 8570 TIP3 H1 HT 0.417000 1.00800 0 + 49976 TIP3 8570 TIP3 H2 HT 0.417000 1.00800 0 + 49977 TIP3 8571 TIP3 OH2 OT -0.834000 15.9994 0 + 49978 TIP3 8571 TIP3 H1 HT 0.417000 1.00800 0 + 49979 TIP3 8571 TIP3 H2 HT 0.417000 1.00800 0 + 49980 TIP3 8572 TIP3 OH2 OT -0.834000 15.9994 0 + 49981 TIP3 8572 TIP3 H1 HT 0.417000 1.00800 0 + 49982 TIP3 8572 TIP3 H2 HT 0.417000 1.00800 0 + 49983 TIP3 8573 TIP3 OH2 OT -0.834000 15.9994 0 + 49984 TIP3 8573 TIP3 H1 HT 0.417000 1.00800 0 + 49985 TIP3 8573 TIP3 H2 HT 0.417000 1.00800 0 + 49986 TIP3 8574 TIP3 OH2 OT -0.834000 15.9994 0 + 49987 TIP3 8574 TIP3 H1 HT 0.417000 1.00800 0 + 49988 TIP3 8574 TIP3 H2 HT 0.417000 1.00800 0 + 49989 TIP3 8575 TIP3 OH2 OT -0.834000 15.9994 0 + 49990 TIP3 8575 TIP3 H1 HT 0.417000 1.00800 0 + 49991 TIP3 8575 TIP3 H2 HT 0.417000 1.00800 0 + 49992 TIP3 8576 TIP3 OH2 OT -0.834000 15.9994 0 + 49993 TIP3 8576 TIP3 H1 HT 0.417000 1.00800 0 + 49994 TIP3 8576 TIP3 H2 HT 0.417000 1.00800 0 + 49995 TIP3 8577 TIP3 OH2 OT -0.834000 15.9994 0 + 49996 TIP3 8577 TIP3 H1 HT 0.417000 1.00800 0 + 49997 TIP3 8577 TIP3 H2 HT 0.417000 1.00800 0 + 49998 TIP3 8578 TIP3 OH2 OT -0.834000 15.9994 0 + 49999 TIP3 8578 TIP3 H1 HT 0.417000 1.00800 0 + 50000 TIP3 8578 TIP3 H2 HT 0.417000 1.00800 0 + 50001 TIP3 8579 TIP3 OH2 OT -0.834000 15.9994 0 + 50002 TIP3 8579 TIP3 H1 HT 0.417000 1.00800 0 + 50003 TIP3 8579 TIP3 H2 HT 0.417000 1.00800 0 + 50004 TIP3 8580 TIP3 OH2 OT -0.834000 15.9994 0 + 50005 TIP3 8580 TIP3 H1 HT 0.417000 1.00800 0 + 50006 TIP3 8580 TIP3 H2 HT 0.417000 1.00800 0 + 50007 TIP3 8581 TIP3 OH2 OT -0.834000 15.9994 0 + 50008 TIP3 8581 TIP3 H1 HT 0.417000 1.00800 0 + 50009 TIP3 8581 TIP3 H2 HT 0.417000 1.00800 0 + 50010 TIP3 8582 TIP3 OH2 OT -0.834000 15.9994 0 + 50011 TIP3 8582 TIP3 H1 HT 0.417000 1.00800 0 + 50012 TIP3 8582 TIP3 H2 HT 0.417000 1.00800 0 + 50013 TIP3 8583 TIP3 OH2 OT -0.834000 15.9994 0 + 50014 TIP3 8583 TIP3 H1 HT 0.417000 1.00800 0 + 50015 TIP3 8583 TIP3 H2 HT 0.417000 1.00800 0 + 50016 TIP3 8584 TIP3 OH2 OT -0.834000 15.9994 0 + 50017 TIP3 8584 TIP3 H1 HT 0.417000 1.00800 0 + 50018 TIP3 8584 TIP3 H2 HT 0.417000 1.00800 0 + 50019 TIP3 8585 TIP3 OH2 OT -0.834000 15.9994 0 + 50020 TIP3 8585 TIP3 H1 HT 0.417000 1.00800 0 + 50021 TIP3 8585 TIP3 H2 HT 0.417000 1.00800 0 + 50022 TIP3 8586 TIP3 OH2 OT -0.834000 15.9994 0 + 50023 TIP3 8586 TIP3 H1 HT 0.417000 1.00800 0 + 50024 TIP3 8586 TIP3 H2 HT 0.417000 1.00800 0 + 50025 TIP3 8587 TIP3 OH2 OT -0.834000 15.9994 0 + 50026 TIP3 8587 TIP3 H1 HT 0.417000 1.00800 0 + 50027 TIP3 8587 TIP3 H2 HT 0.417000 1.00800 0 + 50028 TIP3 8588 TIP3 OH2 OT -0.834000 15.9994 0 + 50029 TIP3 8588 TIP3 H1 HT 0.417000 1.00800 0 + 50030 TIP3 8588 TIP3 H2 HT 0.417000 1.00800 0 + 50031 TIP3 8589 TIP3 OH2 OT -0.834000 15.9994 0 + 50032 TIP3 8589 TIP3 H1 HT 0.417000 1.00800 0 + 50033 TIP3 8589 TIP3 H2 HT 0.417000 1.00800 0 + 50034 TIP3 8590 TIP3 OH2 OT -0.834000 15.9994 0 + 50035 TIP3 8590 TIP3 H1 HT 0.417000 1.00800 0 + 50036 TIP3 8590 TIP3 H2 HT 0.417000 1.00800 0 + 50037 TIP3 8591 TIP3 OH2 OT -0.834000 15.9994 0 + 50038 TIP3 8591 TIP3 H1 HT 0.417000 1.00800 0 + 50039 TIP3 8591 TIP3 H2 HT 0.417000 1.00800 0 + 50040 TIP3 8592 TIP3 OH2 OT -0.834000 15.9994 0 + 50041 TIP3 8592 TIP3 H1 HT 0.417000 1.00800 0 + 50042 TIP3 8592 TIP3 H2 HT 0.417000 1.00800 0 + 50043 TIP3 8593 TIP3 OH2 OT -0.834000 15.9994 0 + 50044 TIP3 8593 TIP3 H1 HT 0.417000 1.00800 0 + 50045 TIP3 8593 TIP3 H2 HT 0.417000 1.00800 0 + 50046 TIP3 8594 TIP3 OH2 OT -0.834000 15.9994 0 + 50047 TIP3 8594 TIP3 H1 HT 0.417000 1.00800 0 + 50048 TIP3 8594 TIP3 H2 HT 0.417000 1.00800 0 + 50049 TIP3 8595 TIP3 OH2 OT -0.834000 15.9994 0 + 50050 TIP3 8595 TIP3 H1 HT 0.417000 1.00800 0 + 50051 TIP3 8595 TIP3 H2 HT 0.417000 1.00800 0 + 50052 TIP3 8596 TIP3 OH2 OT -0.834000 15.9994 0 + 50053 TIP3 8596 TIP3 H1 HT 0.417000 1.00800 0 + 50054 TIP3 8596 TIP3 H2 HT 0.417000 1.00800 0 + 50055 TIP3 8597 TIP3 OH2 OT -0.834000 15.9994 0 + 50056 TIP3 8597 TIP3 H1 HT 0.417000 1.00800 0 + 50057 TIP3 8597 TIP3 H2 HT 0.417000 1.00800 0 + 50058 TIP3 8598 TIP3 OH2 OT -0.834000 15.9994 0 + 50059 TIP3 8598 TIP3 H1 HT 0.417000 1.00800 0 + 50060 TIP3 8598 TIP3 H2 HT 0.417000 1.00800 0 + 50061 TIP3 8599 TIP3 OH2 OT -0.834000 15.9994 0 + 50062 TIP3 8599 TIP3 H1 HT 0.417000 1.00800 0 + 50063 TIP3 8599 TIP3 H2 HT 0.417000 1.00800 0 + 50064 TIP3 8600 TIP3 OH2 OT -0.834000 15.9994 0 + 50065 TIP3 8600 TIP3 H1 HT 0.417000 1.00800 0 + 50066 TIP3 8600 TIP3 H2 HT 0.417000 1.00800 0 + 50067 TIP3 8601 TIP3 OH2 OT -0.834000 15.9994 0 + 50068 TIP3 8601 TIP3 H1 HT 0.417000 1.00800 0 + 50069 TIP3 8601 TIP3 H2 HT 0.417000 1.00800 0 + 50070 TIP3 8602 TIP3 OH2 OT -0.834000 15.9994 0 + 50071 TIP3 8602 TIP3 H1 HT 0.417000 1.00800 0 + 50072 TIP3 8602 TIP3 H2 HT 0.417000 1.00800 0 + 50073 TIP3 8603 TIP3 OH2 OT -0.834000 15.9994 0 + 50074 TIP3 8603 TIP3 H1 HT 0.417000 1.00800 0 + 50075 TIP3 8603 TIP3 H2 HT 0.417000 1.00800 0 + 50076 TIP3 8604 TIP3 OH2 OT -0.834000 15.9994 0 + 50077 TIP3 8604 TIP3 H1 HT 0.417000 1.00800 0 + 50078 TIP3 8604 TIP3 H2 HT 0.417000 1.00800 0 + 50079 TIP3 8605 TIP3 OH2 OT -0.834000 15.9994 0 + 50080 TIP3 8605 TIP3 H1 HT 0.417000 1.00800 0 + 50081 TIP3 8605 TIP3 H2 HT 0.417000 1.00800 0 + 50082 TIP3 8606 TIP3 OH2 OT -0.834000 15.9994 0 + 50083 TIP3 8606 TIP3 H1 HT 0.417000 1.00800 0 + 50084 TIP3 8606 TIP3 H2 HT 0.417000 1.00800 0 + 50085 TIP3 8607 TIP3 OH2 OT -0.834000 15.9994 0 + 50086 TIP3 8607 TIP3 H1 HT 0.417000 1.00800 0 + 50087 TIP3 8607 TIP3 H2 HT 0.417000 1.00800 0 + 50088 TIP3 8608 TIP3 OH2 OT -0.834000 15.9994 0 + 50089 TIP3 8608 TIP3 H1 HT 0.417000 1.00800 0 + 50090 TIP3 8608 TIP3 H2 HT 0.417000 1.00800 0 + 50091 TIP3 8609 TIP3 OH2 OT -0.834000 15.9994 0 + 50092 TIP3 8609 TIP3 H1 HT 0.417000 1.00800 0 + 50093 TIP3 8609 TIP3 H2 HT 0.417000 1.00800 0 + 50094 TIP3 8610 TIP3 OH2 OT -0.834000 15.9994 0 + 50095 TIP3 8610 TIP3 H1 HT 0.417000 1.00800 0 + 50096 TIP3 8610 TIP3 H2 HT 0.417000 1.00800 0 + 50097 TIP3 8611 TIP3 OH2 OT -0.834000 15.9994 0 + 50098 TIP3 8611 TIP3 H1 HT 0.417000 1.00800 0 + 50099 TIP3 8611 TIP3 H2 HT 0.417000 1.00800 0 + 50100 TIP3 8612 TIP3 OH2 OT -0.834000 15.9994 0 + 50101 TIP3 8612 TIP3 H1 HT 0.417000 1.00800 0 + 50102 TIP3 8612 TIP3 H2 HT 0.417000 1.00800 0 + 50103 TIP3 8613 TIP3 OH2 OT -0.834000 15.9994 0 + 50104 TIP3 8613 TIP3 H1 HT 0.417000 1.00800 0 + 50105 TIP3 8613 TIP3 H2 HT 0.417000 1.00800 0 + 50106 TIP3 8614 TIP3 OH2 OT -0.834000 15.9994 0 + 50107 TIP3 8614 TIP3 H1 HT 0.417000 1.00800 0 + 50108 TIP3 8614 TIP3 H2 HT 0.417000 1.00800 0 + 50109 TIP3 8615 TIP3 OH2 OT -0.834000 15.9994 0 + 50110 TIP3 8615 TIP3 H1 HT 0.417000 1.00800 0 + 50111 TIP3 8615 TIP3 H2 HT 0.417000 1.00800 0 + 50112 TIP3 8616 TIP3 OH2 OT -0.834000 15.9994 0 + 50113 TIP3 8616 TIP3 H1 HT 0.417000 1.00800 0 + 50114 TIP3 8616 TIP3 H2 HT 0.417000 1.00800 0 + 50115 TIP3 8617 TIP3 OH2 OT -0.834000 15.9994 0 + 50116 TIP3 8617 TIP3 H1 HT 0.417000 1.00800 0 + 50117 TIP3 8617 TIP3 H2 HT 0.417000 1.00800 0 + 50118 TIP3 8618 TIP3 OH2 OT -0.834000 15.9994 0 + 50119 TIP3 8618 TIP3 H1 HT 0.417000 1.00800 0 + 50120 TIP3 8618 TIP3 H2 HT 0.417000 1.00800 0 + 50121 TIP3 8619 TIP3 OH2 OT -0.834000 15.9994 0 + 50122 TIP3 8619 TIP3 H1 HT 0.417000 1.00800 0 + 50123 TIP3 8619 TIP3 H2 HT 0.417000 1.00800 0 + 50124 TIP3 8620 TIP3 OH2 OT -0.834000 15.9994 0 + 50125 TIP3 8620 TIP3 H1 HT 0.417000 1.00800 0 + 50126 TIP3 8620 TIP3 H2 HT 0.417000 1.00800 0 + 50127 TIP3 8621 TIP3 OH2 OT -0.834000 15.9994 0 + 50128 TIP3 8621 TIP3 H1 HT 0.417000 1.00800 0 + 50129 TIP3 8621 TIP3 H2 HT 0.417000 1.00800 0 + 50130 TIP3 8622 TIP3 OH2 OT -0.834000 15.9994 0 + 50131 TIP3 8622 TIP3 H1 HT 0.417000 1.00800 0 + 50132 TIP3 8622 TIP3 H2 HT 0.417000 1.00800 0 + 50133 TIP3 8623 TIP3 OH2 OT -0.834000 15.9994 0 + 50134 TIP3 8623 TIP3 H1 HT 0.417000 1.00800 0 + 50135 TIP3 8623 TIP3 H2 HT 0.417000 1.00800 0 + 50136 TIP3 8624 TIP3 OH2 OT -0.834000 15.9994 0 + 50137 TIP3 8624 TIP3 H1 HT 0.417000 1.00800 0 + 50138 TIP3 8624 TIP3 H2 HT 0.417000 1.00800 0 + 50139 TIP3 8625 TIP3 OH2 OT -0.834000 15.9994 0 + 50140 TIP3 8625 TIP3 H1 HT 0.417000 1.00800 0 + 50141 TIP3 8625 TIP3 H2 HT 0.417000 1.00800 0 + 50142 TIP3 8626 TIP3 OH2 OT -0.834000 15.9994 0 + 50143 TIP3 8626 TIP3 H1 HT 0.417000 1.00800 0 + 50144 TIP3 8626 TIP3 H2 HT 0.417000 1.00800 0 + 50145 TIP3 8627 TIP3 OH2 OT -0.834000 15.9994 0 + 50146 TIP3 8627 TIP3 H1 HT 0.417000 1.00800 0 + 50147 TIP3 8627 TIP3 H2 HT 0.417000 1.00800 0 + 50148 TIP3 8628 TIP3 OH2 OT -0.834000 15.9994 0 + 50149 TIP3 8628 TIP3 H1 HT 0.417000 1.00800 0 + 50150 TIP3 8628 TIP3 H2 HT 0.417000 1.00800 0 + 50151 TIP3 8629 TIP3 OH2 OT -0.834000 15.9994 0 + 50152 TIP3 8629 TIP3 H1 HT 0.417000 1.00800 0 + 50153 TIP3 8629 TIP3 H2 HT 0.417000 1.00800 0 + 50154 TIP3 8630 TIP3 OH2 OT -0.834000 15.9994 0 + 50155 TIP3 8630 TIP3 H1 HT 0.417000 1.00800 0 + 50156 TIP3 8630 TIP3 H2 HT 0.417000 1.00800 0 + 50157 TIP3 8631 TIP3 OH2 OT -0.834000 15.9994 0 + 50158 TIP3 8631 TIP3 H1 HT 0.417000 1.00800 0 + 50159 TIP3 8631 TIP3 H2 HT 0.417000 1.00800 0 + 50160 TIP3 8632 TIP3 OH2 OT -0.834000 15.9994 0 + 50161 TIP3 8632 TIP3 H1 HT 0.417000 1.00800 0 + 50162 TIP3 8632 TIP3 H2 HT 0.417000 1.00800 0 + 50163 TIP3 8633 TIP3 OH2 OT -0.834000 15.9994 0 + 50164 TIP3 8633 TIP3 H1 HT 0.417000 1.00800 0 + 50165 TIP3 8633 TIP3 H2 HT 0.417000 1.00800 0 + 50166 TIP3 8634 TIP3 OH2 OT -0.834000 15.9994 0 + 50167 TIP3 8634 TIP3 H1 HT 0.417000 1.00800 0 + 50168 TIP3 8634 TIP3 H2 HT 0.417000 1.00800 0 + 50169 TIP3 8635 TIP3 OH2 OT -0.834000 15.9994 0 + 50170 TIP3 8635 TIP3 H1 HT 0.417000 1.00800 0 + 50171 TIP3 8635 TIP3 H2 HT 0.417000 1.00800 0 + 50172 TIP3 8636 TIP3 OH2 OT -0.834000 15.9994 0 + 50173 TIP3 8636 TIP3 H1 HT 0.417000 1.00800 0 + 50174 TIP3 8636 TIP3 H2 HT 0.417000 1.00800 0 + 50175 TIP3 8637 TIP3 OH2 OT -0.834000 15.9994 0 + 50176 TIP3 8637 TIP3 H1 HT 0.417000 1.00800 0 + 50177 TIP3 8637 TIP3 H2 HT 0.417000 1.00800 0 + 50178 TIP3 8638 TIP3 OH2 OT -0.834000 15.9994 0 + 50179 TIP3 8638 TIP3 H1 HT 0.417000 1.00800 0 + 50180 TIP3 8638 TIP3 H2 HT 0.417000 1.00800 0 + 50181 TIP3 8639 TIP3 OH2 OT -0.834000 15.9994 0 + 50182 TIP3 8639 TIP3 H1 HT 0.417000 1.00800 0 + 50183 TIP3 8639 TIP3 H2 HT 0.417000 1.00800 0 + 50184 TIP3 8640 TIP3 OH2 OT -0.834000 15.9994 0 + 50185 TIP3 8640 TIP3 H1 HT 0.417000 1.00800 0 + 50186 TIP3 8640 TIP3 H2 HT 0.417000 1.00800 0 + 50187 TIP3 8641 TIP3 OH2 OT -0.834000 15.9994 0 + 50188 TIP3 8641 TIP3 H1 HT 0.417000 1.00800 0 + 50189 TIP3 8641 TIP3 H2 HT 0.417000 1.00800 0 + 50190 TIP3 8642 TIP3 OH2 OT -0.834000 15.9994 0 + 50191 TIP3 8642 TIP3 H1 HT 0.417000 1.00800 0 + 50192 TIP3 8642 TIP3 H2 HT 0.417000 1.00800 0 + 50193 TIP3 8643 TIP3 OH2 OT -0.834000 15.9994 0 + 50194 TIP3 8643 TIP3 H1 HT 0.417000 1.00800 0 + 50195 TIP3 8643 TIP3 H2 HT 0.417000 1.00800 0 + 50196 TIP3 8644 TIP3 OH2 OT -0.834000 15.9994 0 + 50197 TIP3 8644 TIP3 H1 HT 0.417000 1.00800 0 + 50198 TIP3 8644 TIP3 H2 HT 0.417000 1.00800 0 + 50199 TIP3 8645 TIP3 OH2 OT -0.834000 15.9994 0 + 50200 TIP3 8645 TIP3 H1 HT 0.417000 1.00800 0 + 50201 TIP3 8645 TIP3 H2 HT 0.417000 1.00800 0 + 50202 TIP3 8646 TIP3 OH2 OT -0.834000 15.9994 0 + 50203 TIP3 8646 TIP3 H1 HT 0.417000 1.00800 0 + 50204 TIP3 8646 TIP3 H2 HT 0.417000 1.00800 0 + 50205 TIP3 8647 TIP3 OH2 OT -0.834000 15.9994 0 + 50206 TIP3 8647 TIP3 H1 HT 0.417000 1.00800 0 + 50207 TIP3 8647 TIP3 H2 HT 0.417000 1.00800 0 + 50208 TIP3 8648 TIP3 OH2 OT -0.834000 15.9994 0 + 50209 TIP3 8648 TIP3 H1 HT 0.417000 1.00800 0 + 50210 TIP3 8648 TIP3 H2 HT 0.417000 1.00800 0 + 50211 TIP3 8649 TIP3 OH2 OT -0.834000 15.9994 0 + 50212 TIP3 8649 TIP3 H1 HT 0.417000 1.00800 0 + 50213 TIP3 8649 TIP3 H2 HT 0.417000 1.00800 0 + 50214 TIP3 8650 TIP3 OH2 OT -0.834000 15.9994 0 + 50215 TIP3 8650 TIP3 H1 HT 0.417000 1.00800 0 + 50216 TIP3 8650 TIP3 H2 HT 0.417000 1.00800 0 + 50217 TIP3 8651 TIP3 OH2 OT -0.834000 15.9994 0 + 50218 TIP3 8651 TIP3 H1 HT 0.417000 1.00800 0 + 50219 TIP3 8651 TIP3 H2 HT 0.417000 1.00800 0 + 50220 TIP3 8652 TIP3 OH2 OT -0.834000 15.9994 0 + 50221 TIP3 8652 TIP3 H1 HT 0.417000 1.00800 0 + 50222 TIP3 8652 TIP3 H2 HT 0.417000 1.00800 0 + 50223 TIP3 8653 TIP3 OH2 OT -0.834000 15.9994 0 + 50224 TIP3 8653 TIP3 H1 HT 0.417000 1.00800 0 + 50225 TIP3 8653 TIP3 H2 HT 0.417000 1.00800 0 + 50226 TIP3 8654 TIP3 OH2 OT -0.834000 15.9994 0 + 50227 TIP3 8654 TIP3 H1 HT 0.417000 1.00800 0 + 50228 TIP3 8654 TIP3 H2 HT 0.417000 1.00800 0 + 50229 TIP3 8655 TIP3 OH2 OT -0.834000 15.9994 0 + 50230 TIP3 8655 TIP3 H1 HT 0.417000 1.00800 0 + 50231 TIP3 8655 TIP3 H2 HT 0.417000 1.00800 0 + 50232 TIP3 8656 TIP3 OH2 OT -0.834000 15.9994 0 + 50233 TIP3 8656 TIP3 H1 HT 0.417000 1.00800 0 + 50234 TIP3 8656 TIP3 H2 HT 0.417000 1.00800 0 + 50235 TIP3 8657 TIP3 OH2 OT -0.834000 15.9994 0 + 50236 TIP3 8657 TIP3 H1 HT 0.417000 1.00800 0 + 50237 TIP3 8657 TIP3 H2 HT 0.417000 1.00800 0 + 50238 TIP3 8658 TIP3 OH2 OT -0.834000 15.9994 0 + 50239 TIP3 8658 TIP3 H1 HT 0.417000 1.00800 0 + 50240 TIP3 8658 TIP3 H2 HT 0.417000 1.00800 0 + 50241 TIP3 8659 TIP3 OH2 OT -0.834000 15.9994 0 + 50242 TIP3 8659 TIP3 H1 HT 0.417000 1.00800 0 + 50243 TIP3 8659 TIP3 H2 HT 0.417000 1.00800 0 + 50244 TIP3 8660 TIP3 OH2 OT -0.834000 15.9994 0 + 50245 TIP3 8660 TIP3 H1 HT 0.417000 1.00800 0 + 50246 TIP3 8660 TIP3 H2 HT 0.417000 1.00800 0 + 50247 TIP3 8661 TIP3 OH2 OT -0.834000 15.9994 0 + 50248 TIP3 8661 TIP3 H1 HT 0.417000 1.00800 0 + 50249 TIP3 8661 TIP3 H2 HT 0.417000 1.00800 0 + 50250 TIP3 8662 TIP3 OH2 OT -0.834000 15.9994 0 + 50251 TIP3 8662 TIP3 H1 HT 0.417000 1.00800 0 + 50252 TIP3 8662 TIP3 H2 HT 0.417000 1.00800 0 + 50253 TIP3 8663 TIP3 OH2 OT -0.834000 15.9994 0 + 50254 TIP3 8663 TIP3 H1 HT 0.417000 1.00800 0 + 50255 TIP3 8663 TIP3 H2 HT 0.417000 1.00800 0 + 50256 TIP3 8664 TIP3 OH2 OT -0.834000 15.9994 0 + 50257 TIP3 8664 TIP3 H1 HT 0.417000 1.00800 0 + 50258 TIP3 8664 TIP3 H2 HT 0.417000 1.00800 0 + 50259 TIP3 8665 TIP3 OH2 OT -0.834000 15.9994 0 + 50260 TIP3 8665 TIP3 H1 HT 0.417000 1.00800 0 + 50261 TIP3 8665 TIP3 H2 HT 0.417000 1.00800 0 + 50262 TIP3 8666 TIP3 OH2 OT -0.834000 15.9994 0 + 50263 TIP3 8666 TIP3 H1 HT 0.417000 1.00800 0 + 50264 TIP3 8666 TIP3 H2 HT 0.417000 1.00800 0 + 50265 TIP3 8667 TIP3 OH2 OT -0.834000 15.9994 0 + 50266 TIP3 8667 TIP3 H1 HT 0.417000 1.00800 0 + 50267 TIP3 8667 TIP3 H2 HT 0.417000 1.00800 0 + 50268 TIP3 8668 TIP3 OH2 OT -0.834000 15.9994 0 + 50269 TIP3 8668 TIP3 H1 HT 0.417000 1.00800 0 + 50270 TIP3 8668 TIP3 H2 HT 0.417000 1.00800 0 + 50271 TIP3 8669 TIP3 OH2 OT -0.834000 15.9994 0 + 50272 TIP3 8669 TIP3 H1 HT 0.417000 1.00800 0 + 50273 TIP3 8669 TIP3 H2 HT 0.417000 1.00800 0 + 50274 TIP3 8670 TIP3 OH2 OT -0.834000 15.9994 0 + 50275 TIP3 8670 TIP3 H1 HT 0.417000 1.00800 0 + 50276 TIP3 8670 TIP3 H2 HT 0.417000 1.00800 0 + 50277 TIP3 8671 TIP3 OH2 OT -0.834000 15.9994 0 + 50278 TIP3 8671 TIP3 H1 HT 0.417000 1.00800 0 + 50279 TIP3 8671 TIP3 H2 HT 0.417000 1.00800 0 + 50280 TIP3 8672 TIP3 OH2 OT -0.834000 15.9994 0 + 50281 TIP3 8672 TIP3 H1 HT 0.417000 1.00800 0 + 50282 TIP3 8672 TIP3 H2 HT 0.417000 1.00800 0 + 50283 TIP3 8673 TIP3 OH2 OT -0.834000 15.9994 0 + 50284 TIP3 8673 TIP3 H1 HT 0.417000 1.00800 0 + 50285 TIP3 8673 TIP3 H2 HT 0.417000 1.00800 0 + 50286 TIP3 8674 TIP3 OH2 OT -0.834000 15.9994 0 + 50287 TIP3 8674 TIP3 H1 HT 0.417000 1.00800 0 + 50288 TIP3 8674 TIP3 H2 HT 0.417000 1.00800 0 + 50289 TIP3 8675 TIP3 OH2 OT -0.834000 15.9994 0 + 50290 TIP3 8675 TIP3 H1 HT 0.417000 1.00800 0 + 50291 TIP3 8675 TIP3 H2 HT 0.417000 1.00800 0 + 50292 TIP3 8676 TIP3 OH2 OT -0.834000 15.9994 0 + 50293 TIP3 8676 TIP3 H1 HT 0.417000 1.00800 0 + 50294 TIP3 8676 TIP3 H2 HT 0.417000 1.00800 0 + 50295 TIP3 8677 TIP3 OH2 OT -0.834000 15.9994 0 + 50296 TIP3 8677 TIP3 H1 HT 0.417000 1.00800 0 + 50297 TIP3 8677 TIP3 H2 HT 0.417000 1.00800 0 + 50298 TIP3 8678 TIP3 OH2 OT -0.834000 15.9994 0 + 50299 TIP3 8678 TIP3 H1 HT 0.417000 1.00800 0 + 50300 TIP3 8678 TIP3 H2 HT 0.417000 1.00800 0 + 50301 TIP3 8679 TIP3 OH2 OT -0.834000 15.9994 0 + 50302 TIP3 8679 TIP3 H1 HT 0.417000 1.00800 0 + 50303 TIP3 8679 TIP3 H2 HT 0.417000 1.00800 0 + 50304 TIP3 8680 TIP3 OH2 OT -0.834000 15.9994 0 + 50305 TIP3 8680 TIP3 H1 HT 0.417000 1.00800 0 + 50306 TIP3 8680 TIP3 H2 HT 0.417000 1.00800 0 + 50307 TIP3 8681 TIP3 OH2 OT -0.834000 15.9994 0 + 50308 TIP3 8681 TIP3 H1 HT 0.417000 1.00800 0 + 50309 TIP3 8681 TIP3 H2 HT 0.417000 1.00800 0 + 50310 TIP3 8682 TIP3 OH2 OT -0.834000 15.9994 0 + 50311 TIP3 8682 TIP3 H1 HT 0.417000 1.00800 0 + 50312 TIP3 8682 TIP3 H2 HT 0.417000 1.00800 0 + 50313 TIP3 8683 TIP3 OH2 OT -0.834000 15.9994 0 + 50314 TIP3 8683 TIP3 H1 HT 0.417000 1.00800 0 + 50315 TIP3 8683 TIP3 H2 HT 0.417000 1.00800 0 + 50316 TIP3 8684 TIP3 OH2 OT -0.834000 15.9994 0 + 50317 TIP3 8684 TIP3 H1 HT 0.417000 1.00800 0 + 50318 TIP3 8684 TIP3 H2 HT 0.417000 1.00800 0 + 50319 TIP3 8685 TIP3 OH2 OT -0.834000 15.9994 0 + 50320 TIP3 8685 TIP3 H1 HT 0.417000 1.00800 0 + 50321 TIP3 8685 TIP3 H2 HT 0.417000 1.00800 0 + 50322 TIP3 8686 TIP3 OH2 OT -0.834000 15.9994 0 + 50323 TIP3 8686 TIP3 H1 HT 0.417000 1.00800 0 + 50324 TIP3 8686 TIP3 H2 HT 0.417000 1.00800 0 + 50325 TIP3 8687 TIP3 OH2 OT -0.834000 15.9994 0 + 50326 TIP3 8687 TIP3 H1 HT 0.417000 1.00800 0 + 50327 TIP3 8687 TIP3 H2 HT 0.417000 1.00800 0 + 50328 TIP3 8688 TIP3 OH2 OT -0.834000 15.9994 0 + 50329 TIP3 8688 TIP3 H1 HT 0.417000 1.00800 0 + 50330 TIP3 8688 TIP3 H2 HT 0.417000 1.00800 0 + 50331 TIP3 8689 TIP3 OH2 OT -0.834000 15.9994 0 + 50332 TIP3 8689 TIP3 H1 HT 0.417000 1.00800 0 + 50333 TIP3 8689 TIP3 H2 HT 0.417000 1.00800 0 + 50334 TIP3 8690 TIP3 OH2 OT -0.834000 15.9994 0 + 50335 TIP3 8690 TIP3 H1 HT 0.417000 1.00800 0 + 50336 TIP3 8690 TIP3 H2 HT 0.417000 1.00800 0 + 50337 TIP3 8691 TIP3 OH2 OT -0.834000 15.9994 0 + 50338 TIP3 8691 TIP3 H1 HT 0.417000 1.00800 0 + 50339 TIP3 8691 TIP3 H2 HT 0.417000 1.00800 0 + 50340 TIP3 8692 TIP3 OH2 OT -0.834000 15.9994 0 + 50341 TIP3 8692 TIP3 H1 HT 0.417000 1.00800 0 + 50342 TIP3 8692 TIP3 H2 HT 0.417000 1.00800 0 + 50343 TIP3 8693 TIP3 OH2 OT -0.834000 15.9994 0 + 50344 TIP3 8693 TIP3 H1 HT 0.417000 1.00800 0 + 50345 TIP3 8693 TIP3 H2 HT 0.417000 1.00800 0 + 50346 TIP3 8694 TIP3 OH2 OT -0.834000 15.9994 0 + 50347 TIP3 8694 TIP3 H1 HT 0.417000 1.00800 0 + 50348 TIP3 8694 TIP3 H2 HT 0.417000 1.00800 0 + 50349 TIP3 8695 TIP3 OH2 OT -0.834000 15.9994 0 + 50350 TIP3 8695 TIP3 H1 HT 0.417000 1.00800 0 + 50351 TIP3 8695 TIP3 H2 HT 0.417000 1.00800 0 + 50352 TIP3 8696 TIP3 OH2 OT -0.834000 15.9994 0 + 50353 TIP3 8696 TIP3 H1 HT 0.417000 1.00800 0 + 50354 TIP3 8696 TIP3 H2 HT 0.417000 1.00800 0 + 50355 TIP3 8697 TIP3 OH2 OT -0.834000 15.9994 0 + 50356 TIP3 8697 TIP3 H1 HT 0.417000 1.00800 0 + 50357 TIP3 8697 TIP3 H2 HT 0.417000 1.00800 0 + 50358 TIP3 8698 TIP3 OH2 OT -0.834000 15.9994 0 + 50359 TIP3 8698 TIP3 H1 HT 0.417000 1.00800 0 + 50360 TIP3 8698 TIP3 H2 HT 0.417000 1.00800 0 + 50361 TIP3 8699 TIP3 OH2 OT -0.834000 15.9994 0 + 50362 TIP3 8699 TIP3 H1 HT 0.417000 1.00800 0 + 50363 TIP3 8699 TIP3 H2 HT 0.417000 1.00800 0 + 50364 TIP3 8700 TIP3 OH2 OT -0.834000 15.9994 0 + 50365 TIP3 8700 TIP3 H1 HT 0.417000 1.00800 0 + 50366 TIP3 8700 TIP3 H2 HT 0.417000 1.00800 0 + 50367 TIP3 8701 TIP3 OH2 OT -0.834000 15.9994 0 + 50368 TIP3 8701 TIP3 H1 HT 0.417000 1.00800 0 + 50369 TIP3 8701 TIP3 H2 HT 0.417000 1.00800 0 + 50370 TIP3 8702 TIP3 OH2 OT -0.834000 15.9994 0 + 50371 TIP3 8702 TIP3 H1 HT 0.417000 1.00800 0 + 50372 TIP3 8702 TIP3 H2 HT 0.417000 1.00800 0 + 50373 TIP3 8703 TIP3 OH2 OT -0.834000 15.9994 0 + 50374 TIP3 8703 TIP3 H1 HT 0.417000 1.00800 0 + 50375 TIP3 8703 TIP3 H2 HT 0.417000 1.00800 0 + 50376 TIP3 8704 TIP3 OH2 OT -0.834000 15.9994 0 + 50377 TIP3 8704 TIP3 H1 HT 0.417000 1.00800 0 + 50378 TIP3 8704 TIP3 H2 HT 0.417000 1.00800 0 + 50379 TIP3 8705 TIP3 OH2 OT -0.834000 15.9994 0 + 50380 TIP3 8705 TIP3 H1 HT 0.417000 1.00800 0 + 50381 TIP3 8705 TIP3 H2 HT 0.417000 1.00800 0 + 50382 TIP3 8706 TIP3 OH2 OT -0.834000 15.9994 0 + 50383 TIP3 8706 TIP3 H1 HT 0.417000 1.00800 0 + 50384 TIP3 8706 TIP3 H2 HT 0.417000 1.00800 0 + 50385 TIP3 8707 TIP3 OH2 OT -0.834000 15.9994 0 + 50386 TIP3 8707 TIP3 H1 HT 0.417000 1.00800 0 + 50387 TIP3 8707 TIP3 H2 HT 0.417000 1.00800 0 + 50388 TIP3 8708 TIP3 OH2 OT -0.834000 15.9994 0 + 50389 TIP3 8708 TIP3 H1 HT 0.417000 1.00800 0 + 50390 TIP3 8708 TIP3 H2 HT 0.417000 1.00800 0 + 50391 TIP3 8709 TIP3 OH2 OT -0.834000 15.9994 0 + 50392 TIP3 8709 TIP3 H1 HT 0.417000 1.00800 0 + 50393 TIP3 8709 TIP3 H2 HT 0.417000 1.00800 0 + 50394 TIP3 8710 TIP3 OH2 OT -0.834000 15.9994 0 + 50395 TIP3 8710 TIP3 H1 HT 0.417000 1.00800 0 + 50396 TIP3 8710 TIP3 H2 HT 0.417000 1.00800 0 + 50397 TIP3 8711 TIP3 OH2 OT -0.834000 15.9994 0 + 50398 TIP3 8711 TIP3 H1 HT 0.417000 1.00800 0 + 50399 TIP3 8711 TIP3 H2 HT 0.417000 1.00800 0 + 50400 TIP3 8712 TIP3 OH2 OT -0.834000 15.9994 0 + 50401 TIP3 8712 TIP3 H1 HT 0.417000 1.00800 0 + 50402 TIP3 8712 TIP3 H2 HT 0.417000 1.00800 0 + 50403 TIP3 8713 TIP3 OH2 OT -0.834000 15.9994 0 + 50404 TIP3 8713 TIP3 H1 HT 0.417000 1.00800 0 + 50405 TIP3 8713 TIP3 H2 HT 0.417000 1.00800 0 + 50406 TIP3 8714 TIP3 OH2 OT -0.834000 15.9994 0 + 50407 TIP3 8714 TIP3 H1 HT 0.417000 1.00800 0 + 50408 TIP3 8714 TIP3 H2 HT 0.417000 1.00800 0 + 50409 TIP3 8715 TIP3 OH2 OT -0.834000 15.9994 0 + 50410 TIP3 8715 TIP3 H1 HT 0.417000 1.00800 0 + 50411 TIP3 8715 TIP3 H2 HT 0.417000 1.00800 0 + 50412 TIP3 8716 TIP3 OH2 OT -0.834000 15.9994 0 + 50413 TIP3 8716 TIP3 H1 HT 0.417000 1.00800 0 + 50414 TIP3 8716 TIP3 H2 HT 0.417000 1.00800 0 + 50415 TIP3 8717 TIP3 OH2 OT -0.834000 15.9994 0 + 50416 TIP3 8717 TIP3 H1 HT 0.417000 1.00800 0 + 50417 TIP3 8717 TIP3 H2 HT 0.417000 1.00800 0 + 50418 TIP3 8718 TIP3 OH2 OT -0.834000 15.9994 0 + 50419 TIP3 8718 TIP3 H1 HT 0.417000 1.00800 0 + 50420 TIP3 8718 TIP3 H2 HT 0.417000 1.00800 0 + 50421 TIP3 8719 TIP3 OH2 OT -0.834000 15.9994 0 + 50422 TIP3 8719 TIP3 H1 HT 0.417000 1.00800 0 + 50423 TIP3 8719 TIP3 H2 HT 0.417000 1.00800 0 + 50424 TIP3 8720 TIP3 OH2 OT -0.834000 15.9994 0 + 50425 TIP3 8720 TIP3 H1 HT 0.417000 1.00800 0 + 50426 TIP3 8720 TIP3 H2 HT 0.417000 1.00800 0 + 50427 TIP3 8721 TIP3 OH2 OT -0.834000 15.9994 0 + 50428 TIP3 8721 TIP3 H1 HT 0.417000 1.00800 0 + 50429 TIP3 8721 TIP3 H2 HT 0.417000 1.00800 0 + 50430 TIP3 8722 TIP3 OH2 OT -0.834000 15.9994 0 + 50431 TIP3 8722 TIP3 H1 HT 0.417000 1.00800 0 + 50432 TIP3 8722 TIP3 H2 HT 0.417000 1.00800 0 + 50433 TIP3 8723 TIP3 OH2 OT -0.834000 15.9994 0 + 50434 TIP3 8723 TIP3 H1 HT 0.417000 1.00800 0 + 50435 TIP3 8723 TIP3 H2 HT 0.417000 1.00800 0 + 50436 TIP3 8724 TIP3 OH2 OT -0.834000 15.9994 0 + 50437 TIP3 8724 TIP3 H1 HT 0.417000 1.00800 0 + 50438 TIP3 8724 TIP3 H2 HT 0.417000 1.00800 0 + 50439 TIP3 8725 TIP3 OH2 OT -0.834000 15.9994 0 + 50440 TIP3 8725 TIP3 H1 HT 0.417000 1.00800 0 + 50441 TIP3 8725 TIP3 H2 HT 0.417000 1.00800 0 + 50442 TIP3 8726 TIP3 OH2 OT -0.834000 15.9994 0 + 50443 TIP3 8726 TIP3 H1 HT 0.417000 1.00800 0 + 50444 TIP3 8726 TIP3 H2 HT 0.417000 1.00800 0 + 50445 TIP3 8727 TIP3 OH2 OT -0.834000 15.9994 0 + 50446 TIP3 8727 TIP3 H1 HT 0.417000 1.00800 0 + 50447 TIP3 8727 TIP3 H2 HT 0.417000 1.00800 0 + 50448 TIP3 8728 TIP3 OH2 OT -0.834000 15.9994 0 + 50449 TIP3 8728 TIP3 H1 HT 0.417000 1.00800 0 + 50450 TIP3 8728 TIP3 H2 HT 0.417000 1.00800 0 + 50451 TIP3 8729 TIP3 OH2 OT -0.834000 15.9994 0 + 50452 TIP3 8729 TIP3 H1 HT 0.417000 1.00800 0 + 50453 TIP3 8729 TIP3 H2 HT 0.417000 1.00800 0 + 50454 TIP3 8730 TIP3 OH2 OT -0.834000 15.9994 0 + 50455 TIP3 8730 TIP3 H1 HT 0.417000 1.00800 0 + 50456 TIP3 8730 TIP3 H2 HT 0.417000 1.00800 0 + 50457 TIP3 8731 TIP3 OH2 OT -0.834000 15.9994 0 + 50458 TIP3 8731 TIP3 H1 HT 0.417000 1.00800 0 + 50459 TIP3 8731 TIP3 H2 HT 0.417000 1.00800 0 + 50460 TIP3 8732 TIP3 OH2 OT -0.834000 15.9994 0 + 50461 TIP3 8732 TIP3 H1 HT 0.417000 1.00800 0 + 50462 TIP3 8732 TIP3 H2 HT 0.417000 1.00800 0 + 50463 TIP3 8733 TIP3 OH2 OT -0.834000 15.9994 0 + 50464 TIP3 8733 TIP3 H1 HT 0.417000 1.00800 0 + 50465 TIP3 8733 TIP3 H2 HT 0.417000 1.00800 0 + 50466 TIP3 8734 TIP3 OH2 OT -0.834000 15.9994 0 + 50467 TIP3 8734 TIP3 H1 HT 0.417000 1.00800 0 + 50468 TIP3 8734 TIP3 H2 HT 0.417000 1.00800 0 + 50469 TIP3 8735 TIP3 OH2 OT -0.834000 15.9994 0 + 50470 TIP3 8735 TIP3 H1 HT 0.417000 1.00800 0 + 50471 TIP3 8735 TIP3 H2 HT 0.417000 1.00800 0 + 50472 TIP3 8736 TIP3 OH2 OT -0.834000 15.9994 0 + 50473 TIP3 8736 TIP3 H1 HT 0.417000 1.00800 0 + 50474 TIP3 8736 TIP3 H2 HT 0.417000 1.00800 0 + 50475 TIP3 8737 TIP3 OH2 OT -0.834000 15.9994 0 + 50476 TIP3 8737 TIP3 H1 HT 0.417000 1.00800 0 + 50477 TIP3 8737 TIP3 H2 HT 0.417000 1.00800 0 + 50478 TIP3 8738 TIP3 OH2 OT -0.834000 15.9994 0 + 50479 TIP3 8738 TIP3 H1 HT 0.417000 1.00800 0 + 50480 TIP3 8738 TIP3 H2 HT 0.417000 1.00800 0 + 50481 TIP3 8739 TIP3 OH2 OT -0.834000 15.9994 0 + 50482 TIP3 8739 TIP3 H1 HT 0.417000 1.00800 0 + 50483 TIP3 8739 TIP3 H2 HT 0.417000 1.00800 0 + 50484 TIP3 8740 TIP3 OH2 OT -0.834000 15.9994 0 + 50485 TIP3 8740 TIP3 H1 HT 0.417000 1.00800 0 + 50486 TIP3 8740 TIP3 H2 HT 0.417000 1.00800 0 + 50487 TIP3 8741 TIP3 OH2 OT -0.834000 15.9994 0 + 50488 TIP3 8741 TIP3 H1 HT 0.417000 1.00800 0 + 50489 TIP3 8741 TIP3 H2 HT 0.417000 1.00800 0 + 50490 TIP3 8742 TIP3 OH2 OT -0.834000 15.9994 0 + 50491 TIP3 8742 TIP3 H1 HT 0.417000 1.00800 0 + 50492 TIP3 8742 TIP3 H2 HT 0.417000 1.00800 0 + 50493 TIP3 8743 TIP3 OH2 OT -0.834000 15.9994 0 + 50494 TIP3 8743 TIP3 H1 HT 0.417000 1.00800 0 + 50495 TIP3 8743 TIP3 H2 HT 0.417000 1.00800 0 + 50496 TIP3 8744 TIP3 OH2 OT -0.834000 15.9994 0 + 50497 TIP3 8744 TIP3 H1 HT 0.417000 1.00800 0 + 50498 TIP3 8744 TIP3 H2 HT 0.417000 1.00800 0 + 50499 TIP3 8745 TIP3 OH2 OT -0.834000 15.9994 0 + 50500 TIP3 8745 TIP3 H1 HT 0.417000 1.00800 0 + 50501 TIP3 8745 TIP3 H2 HT 0.417000 1.00800 0 + 50502 TIP3 8746 TIP3 OH2 OT -0.834000 15.9994 0 + 50503 TIP3 8746 TIP3 H1 HT 0.417000 1.00800 0 + 50504 TIP3 8746 TIP3 H2 HT 0.417000 1.00800 0 + 50505 TIP3 8747 TIP3 OH2 OT -0.834000 15.9994 0 + 50506 TIP3 8747 TIP3 H1 HT 0.417000 1.00800 0 + 50507 TIP3 8747 TIP3 H2 HT 0.417000 1.00800 0 + 50508 TIP3 8748 TIP3 OH2 OT -0.834000 15.9994 0 + 50509 TIP3 8748 TIP3 H1 HT 0.417000 1.00800 0 + 50510 TIP3 8748 TIP3 H2 HT 0.417000 1.00800 0 + 50511 TIP3 8749 TIP3 OH2 OT -0.834000 15.9994 0 + 50512 TIP3 8749 TIP3 H1 HT 0.417000 1.00800 0 + 50513 TIP3 8749 TIP3 H2 HT 0.417000 1.00800 0 + 50514 TIP3 8750 TIP3 OH2 OT -0.834000 15.9994 0 + 50515 TIP3 8750 TIP3 H1 HT 0.417000 1.00800 0 + 50516 TIP3 8750 TIP3 H2 HT 0.417000 1.00800 0 + 50517 TIP3 8751 TIP3 OH2 OT -0.834000 15.9994 0 + 50518 TIP3 8751 TIP3 H1 HT 0.417000 1.00800 0 + 50519 TIP3 8751 TIP3 H2 HT 0.417000 1.00800 0 + 50520 TIP3 8752 TIP3 OH2 OT -0.834000 15.9994 0 + 50521 TIP3 8752 TIP3 H1 HT 0.417000 1.00800 0 + 50522 TIP3 8752 TIP3 H2 HT 0.417000 1.00800 0 + 50523 TIP3 8753 TIP3 OH2 OT -0.834000 15.9994 0 + 50524 TIP3 8753 TIP3 H1 HT 0.417000 1.00800 0 + 50525 TIP3 8753 TIP3 H2 HT 0.417000 1.00800 0 + 50526 TIP3 8754 TIP3 OH2 OT -0.834000 15.9994 0 + 50527 TIP3 8754 TIP3 H1 HT 0.417000 1.00800 0 + 50528 TIP3 8754 TIP3 H2 HT 0.417000 1.00800 0 + 50529 TIP3 8755 TIP3 OH2 OT -0.834000 15.9994 0 + 50530 TIP3 8755 TIP3 H1 HT 0.417000 1.00800 0 + 50531 TIP3 8755 TIP3 H2 HT 0.417000 1.00800 0 + 50532 TIP3 8756 TIP3 OH2 OT -0.834000 15.9994 0 + 50533 TIP3 8756 TIP3 H1 HT 0.417000 1.00800 0 + 50534 TIP3 8756 TIP3 H2 HT 0.417000 1.00800 0 + 50535 TIP3 8757 TIP3 OH2 OT -0.834000 15.9994 0 + 50536 TIP3 8757 TIP3 H1 HT 0.417000 1.00800 0 + 50537 TIP3 8757 TIP3 H2 HT 0.417000 1.00800 0 + 50538 TIP3 8758 TIP3 OH2 OT -0.834000 15.9994 0 + 50539 TIP3 8758 TIP3 H1 HT 0.417000 1.00800 0 + 50540 TIP3 8758 TIP3 H2 HT 0.417000 1.00800 0 + 50541 TIP3 8759 TIP3 OH2 OT -0.834000 15.9994 0 + 50542 TIP3 8759 TIP3 H1 HT 0.417000 1.00800 0 + 50543 TIP3 8759 TIP3 H2 HT 0.417000 1.00800 0 + 50544 TIP3 8760 TIP3 OH2 OT -0.834000 15.9994 0 + 50545 TIP3 8760 TIP3 H1 HT 0.417000 1.00800 0 + 50546 TIP3 8760 TIP3 H2 HT 0.417000 1.00800 0 + 50547 TIP3 8761 TIP3 OH2 OT -0.834000 15.9994 0 + 50548 TIP3 8761 TIP3 H1 HT 0.417000 1.00800 0 + 50549 TIP3 8761 TIP3 H2 HT 0.417000 1.00800 0 + 50550 TIP3 8762 TIP3 OH2 OT -0.834000 15.9994 0 + 50551 TIP3 8762 TIP3 H1 HT 0.417000 1.00800 0 + 50552 TIP3 8762 TIP3 H2 HT 0.417000 1.00800 0 + 50553 TIP3 8763 TIP3 OH2 OT -0.834000 15.9994 0 + 50554 TIP3 8763 TIP3 H1 HT 0.417000 1.00800 0 + 50555 TIP3 8763 TIP3 H2 HT 0.417000 1.00800 0 + 50556 TIP3 8764 TIP3 OH2 OT -0.834000 15.9994 0 + 50557 TIP3 8764 TIP3 H1 HT 0.417000 1.00800 0 + 50558 TIP3 8764 TIP3 H2 HT 0.417000 1.00800 0 + 50559 TIP3 8765 TIP3 OH2 OT -0.834000 15.9994 0 + 50560 TIP3 8765 TIP3 H1 HT 0.417000 1.00800 0 + 50561 TIP3 8765 TIP3 H2 HT 0.417000 1.00800 0 + 50562 TIP3 8766 TIP3 OH2 OT -0.834000 15.9994 0 + 50563 TIP3 8766 TIP3 H1 HT 0.417000 1.00800 0 + 50564 TIP3 8766 TIP3 H2 HT 0.417000 1.00800 0 + 50565 TIP3 8767 TIP3 OH2 OT -0.834000 15.9994 0 + 50566 TIP3 8767 TIP3 H1 HT 0.417000 1.00800 0 + 50567 TIP3 8767 TIP3 H2 HT 0.417000 1.00800 0 + 50568 TIP3 8768 TIP3 OH2 OT -0.834000 15.9994 0 + 50569 TIP3 8768 TIP3 H1 HT 0.417000 1.00800 0 + 50570 TIP3 8768 TIP3 H2 HT 0.417000 1.00800 0 + 50571 TIP3 8769 TIP3 OH2 OT -0.834000 15.9994 0 + 50572 TIP3 8769 TIP3 H1 HT 0.417000 1.00800 0 + 50573 TIP3 8769 TIP3 H2 HT 0.417000 1.00800 0 + 50574 TIP3 8770 TIP3 OH2 OT -0.834000 15.9994 0 + 50575 TIP3 8770 TIP3 H1 HT 0.417000 1.00800 0 + 50576 TIP3 8770 TIP3 H2 HT 0.417000 1.00800 0 + 50577 TIP3 8771 TIP3 OH2 OT -0.834000 15.9994 0 + 50578 TIP3 8771 TIP3 H1 HT 0.417000 1.00800 0 + 50579 TIP3 8771 TIP3 H2 HT 0.417000 1.00800 0 + 50580 TIP3 8772 TIP3 OH2 OT -0.834000 15.9994 0 + 50581 TIP3 8772 TIP3 H1 HT 0.417000 1.00800 0 + 50582 TIP3 8772 TIP3 H2 HT 0.417000 1.00800 0 + 50583 TIP3 8773 TIP3 OH2 OT -0.834000 15.9994 0 + 50584 TIP3 8773 TIP3 H1 HT 0.417000 1.00800 0 + 50585 TIP3 8773 TIP3 H2 HT 0.417000 1.00800 0 + 50586 TIP3 8774 TIP3 OH2 OT -0.834000 15.9994 0 + 50587 TIP3 8774 TIP3 H1 HT 0.417000 1.00800 0 + 50588 TIP3 8774 TIP3 H2 HT 0.417000 1.00800 0 + 50589 TIP3 8775 TIP3 OH2 OT -0.834000 15.9994 0 + 50590 TIP3 8775 TIP3 H1 HT 0.417000 1.00800 0 + 50591 TIP3 8775 TIP3 H2 HT 0.417000 1.00800 0 + 50592 TIP3 8776 TIP3 OH2 OT -0.834000 15.9994 0 + 50593 TIP3 8776 TIP3 H1 HT 0.417000 1.00800 0 + 50594 TIP3 8776 TIP3 H2 HT 0.417000 1.00800 0 + 50595 TIP3 8777 TIP3 OH2 OT -0.834000 15.9994 0 + 50596 TIP3 8777 TIP3 H1 HT 0.417000 1.00800 0 + 50597 TIP3 8777 TIP3 H2 HT 0.417000 1.00800 0 + 50598 TIP3 8778 TIP3 OH2 OT -0.834000 15.9994 0 + 50599 TIP3 8778 TIP3 H1 HT 0.417000 1.00800 0 + 50600 TIP3 8778 TIP3 H2 HT 0.417000 1.00800 0 + 50601 TIP3 8779 TIP3 OH2 OT -0.834000 15.9994 0 + 50602 TIP3 8779 TIP3 H1 HT 0.417000 1.00800 0 + 50603 TIP3 8779 TIP3 H2 HT 0.417000 1.00800 0 + 50604 TIP3 8780 TIP3 OH2 OT -0.834000 15.9994 0 + 50605 TIP3 8780 TIP3 H1 HT 0.417000 1.00800 0 + 50606 TIP3 8780 TIP3 H2 HT 0.417000 1.00800 0 + 50607 TIP3 8781 TIP3 OH2 OT -0.834000 15.9994 0 + 50608 TIP3 8781 TIP3 H1 HT 0.417000 1.00800 0 + 50609 TIP3 8781 TIP3 H2 HT 0.417000 1.00800 0 + 50610 TIP3 8782 TIP3 OH2 OT -0.834000 15.9994 0 + 50611 TIP3 8782 TIP3 H1 HT 0.417000 1.00800 0 + 50612 TIP3 8782 TIP3 H2 HT 0.417000 1.00800 0 + 50613 TIP3 8783 TIP3 OH2 OT -0.834000 15.9994 0 + 50614 TIP3 8783 TIP3 H1 HT 0.417000 1.00800 0 + 50615 TIP3 8783 TIP3 H2 HT 0.417000 1.00800 0 + 50616 TIP3 8784 TIP3 OH2 OT -0.834000 15.9994 0 + 50617 TIP3 8784 TIP3 H1 HT 0.417000 1.00800 0 + 50618 TIP3 8784 TIP3 H2 HT 0.417000 1.00800 0 + 50619 TIP3 8785 TIP3 OH2 OT -0.834000 15.9994 0 + 50620 TIP3 8785 TIP3 H1 HT 0.417000 1.00800 0 + 50621 TIP3 8785 TIP3 H2 HT 0.417000 1.00800 0 + 50622 TIP3 8786 TIP3 OH2 OT -0.834000 15.9994 0 + 50623 TIP3 8786 TIP3 H1 HT 0.417000 1.00800 0 + 50624 TIP3 8786 TIP3 H2 HT 0.417000 1.00800 0 + 50625 TIP3 8787 TIP3 OH2 OT -0.834000 15.9994 0 + 50626 TIP3 8787 TIP3 H1 HT 0.417000 1.00800 0 + 50627 TIP3 8787 TIP3 H2 HT 0.417000 1.00800 0 + 50628 TIP3 8788 TIP3 OH2 OT -0.834000 15.9994 0 + 50629 TIP3 8788 TIP3 H1 HT 0.417000 1.00800 0 + 50630 TIP3 8788 TIP3 H2 HT 0.417000 1.00800 0 + 50631 TIP3 8789 TIP3 OH2 OT -0.834000 15.9994 0 + 50632 TIP3 8789 TIP3 H1 HT 0.417000 1.00800 0 + 50633 TIP3 8789 TIP3 H2 HT 0.417000 1.00800 0 + 50634 TIP3 8790 TIP3 OH2 OT -0.834000 15.9994 0 + 50635 TIP3 8790 TIP3 H1 HT 0.417000 1.00800 0 + 50636 TIP3 8790 TIP3 H2 HT 0.417000 1.00800 0 + 50637 TIP3 8791 TIP3 OH2 OT -0.834000 15.9994 0 + 50638 TIP3 8791 TIP3 H1 HT 0.417000 1.00800 0 + 50639 TIP3 8791 TIP3 H2 HT 0.417000 1.00800 0 + 50640 TIP3 8792 TIP3 OH2 OT -0.834000 15.9994 0 + 50641 TIP3 8792 TIP3 H1 HT 0.417000 1.00800 0 + 50642 TIP3 8792 TIP3 H2 HT 0.417000 1.00800 0 + 50643 TIP3 8793 TIP3 OH2 OT -0.834000 15.9994 0 + 50644 TIP3 8793 TIP3 H1 HT 0.417000 1.00800 0 + 50645 TIP3 8793 TIP3 H2 HT 0.417000 1.00800 0 + 50646 TIP3 8794 TIP3 OH2 OT -0.834000 15.9994 0 + 50647 TIP3 8794 TIP3 H1 HT 0.417000 1.00800 0 + 50648 TIP3 8794 TIP3 H2 HT 0.417000 1.00800 0 + 50649 TIP3 8795 TIP3 OH2 OT -0.834000 15.9994 0 + 50650 TIP3 8795 TIP3 H1 HT 0.417000 1.00800 0 + 50651 TIP3 8795 TIP3 H2 HT 0.417000 1.00800 0 + 50652 TIP3 8796 TIP3 OH2 OT -0.834000 15.9994 0 + 50653 TIP3 8796 TIP3 H1 HT 0.417000 1.00800 0 + 50654 TIP3 8796 TIP3 H2 HT 0.417000 1.00800 0 + 50655 TIP3 8797 TIP3 OH2 OT -0.834000 15.9994 0 + 50656 TIP3 8797 TIP3 H1 HT 0.417000 1.00800 0 + 50657 TIP3 8797 TIP3 H2 HT 0.417000 1.00800 0 + 50658 TIP3 8798 TIP3 OH2 OT -0.834000 15.9994 0 + 50659 TIP3 8798 TIP3 H1 HT 0.417000 1.00800 0 + 50660 TIP3 8798 TIP3 H2 HT 0.417000 1.00800 0 + 50661 TIP3 8799 TIP3 OH2 OT -0.834000 15.9994 0 + 50662 TIP3 8799 TIP3 H1 HT 0.417000 1.00800 0 + 50663 TIP3 8799 TIP3 H2 HT 0.417000 1.00800 0 + 50664 TIP3 8800 TIP3 OH2 OT -0.834000 15.9994 0 + 50665 TIP3 8800 TIP3 H1 HT 0.417000 1.00800 0 + 50666 TIP3 8800 TIP3 H2 HT 0.417000 1.00800 0 + 50667 TIP3 8801 TIP3 OH2 OT -0.834000 15.9994 0 + 50668 TIP3 8801 TIP3 H1 HT 0.417000 1.00800 0 + 50669 TIP3 8801 TIP3 H2 HT 0.417000 1.00800 0 + 50670 TIP3 8802 TIP3 OH2 OT -0.834000 15.9994 0 + 50671 TIP3 8802 TIP3 H1 HT 0.417000 1.00800 0 + 50672 TIP3 8802 TIP3 H2 HT 0.417000 1.00800 0 + 50673 TIP3 8803 TIP3 OH2 OT -0.834000 15.9994 0 + 50674 TIP3 8803 TIP3 H1 HT 0.417000 1.00800 0 + 50675 TIP3 8803 TIP3 H2 HT 0.417000 1.00800 0 + 50676 TIP3 8804 TIP3 OH2 OT -0.834000 15.9994 0 + 50677 TIP3 8804 TIP3 H1 HT 0.417000 1.00800 0 + 50678 TIP3 8804 TIP3 H2 HT 0.417000 1.00800 0 + 50679 TIP3 8805 TIP3 OH2 OT -0.834000 15.9994 0 + 50680 TIP3 8805 TIP3 H1 HT 0.417000 1.00800 0 + 50681 TIP3 8805 TIP3 H2 HT 0.417000 1.00800 0 + 50682 TIP3 8806 TIP3 OH2 OT -0.834000 15.9994 0 + 50683 TIP3 8806 TIP3 H1 HT 0.417000 1.00800 0 + 50684 TIP3 8806 TIP3 H2 HT 0.417000 1.00800 0 + 50685 TIP3 8807 TIP3 OH2 OT -0.834000 15.9994 0 + 50686 TIP3 8807 TIP3 H1 HT 0.417000 1.00800 0 + 50687 TIP3 8807 TIP3 H2 HT 0.417000 1.00800 0 + 50688 TIP3 8808 TIP3 OH2 OT -0.834000 15.9994 0 + 50689 TIP3 8808 TIP3 H1 HT 0.417000 1.00800 0 + 50690 TIP3 8808 TIP3 H2 HT 0.417000 1.00800 0 + 50691 TIP3 8809 TIP3 OH2 OT -0.834000 15.9994 0 + 50692 TIP3 8809 TIP3 H1 HT 0.417000 1.00800 0 + 50693 TIP3 8809 TIP3 H2 HT 0.417000 1.00800 0 + 50694 TIP3 8810 TIP3 OH2 OT -0.834000 15.9994 0 + 50695 TIP3 8810 TIP3 H1 HT 0.417000 1.00800 0 + 50696 TIP3 8810 TIP3 H2 HT 0.417000 1.00800 0 + 50697 TIP3 8811 TIP3 OH2 OT -0.834000 15.9994 0 + 50698 TIP3 8811 TIP3 H1 HT 0.417000 1.00800 0 + 50699 TIP3 8811 TIP3 H2 HT 0.417000 1.00800 0 + 50700 TIP3 8812 TIP3 OH2 OT -0.834000 15.9994 0 + 50701 TIP3 8812 TIP3 H1 HT 0.417000 1.00800 0 + 50702 TIP3 8812 TIP3 H2 HT 0.417000 1.00800 0 + 50703 TIP3 8813 TIP3 OH2 OT -0.834000 15.9994 0 + 50704 TIP3 8813 TIP3 H1 HT 0.417000 1.00800 0 + 50705 TIP3 8813 TIP3 H2 HT 0.417000 1.00800 0 + 50706 TIP3 8814 TIP3 OH2 OT -0.834000 15.9994 0 + 50707 TIP3 8814 TIP3 H1 HT 0.417000 1.00800 0 + 50708 TIP3 8814 TIP3 H2 HT 0.417000 1.00800 0 + 50709 TIP3 8815 TIP3 OH2 OT -0.834000 15.9994 0 + 50710 TIP3 8815 TIP3 H1 HT 0.417000 1.00800 0 + 50711 TIP3 8815 TIP3 H2 HT 0.417000 1.00800 0 + 50712 TIP3 8816 TIP3 OH2 OT -0.834000 15.9994 0 + 50713 TIP3 8816 TIP3 H1 HT 0.417000 1.00800 0 + 50714 TIP3 8816 TIP3 H2 HT 0.417000 1.00800 0 + 50715 TIP3 8817 TIP3 OH2 OT -0.834000 15.9994 0 + 50716 TIP3 8817 TIP3 H1 HT 0.417000 1.00800 0 + 50717 TIP3 8817 TIP3 H2 HT 0.417000 1.00800 0 + 50718 TIP3 8818 TIP3 OH2 OT -0.834000 15.9994 0 + 50719 TIP3 8818 TIP3 H1 HT 0.417000 1.00800 0 + 50720 TIP3 8818 TIP3 H2 HT 0.417000 1.00800 0 + 50721 TIP3 8819 TIP3 OH2 OT -0.834000 15.9994 0 + 50722 TIP3 8819 TIP3 H1 HT 0.417000 1.00800 0 + 50723 TIP3 8819 TIP3 H2 HT 0.417000 1.00800 0 + 50724 TIP3 8820 TIP3 OH2 OT -0.834000 15.9994 0 + 50725 TIP3 8820 TIP3 H1 HT 0.417000 1.00800 0 + 50726 TIP3 8820 TIP3 H2 HT 0.417000 1.00800 0 + 50727 TIP3 8821 TIP3 OH2 OT -0.834000 15.9994 0 + 50728 TIP3 8821 TIP3 H1 HT 0.417000 1.00800 0 + 50729 TIP3 8821 TIP3 H2 HT 0.417000 1.00800 0 + 50730 TIP3 8822 TIP3 OH2 OT -0.834000 15.9994 0 + 50731 TIP3 8822 TIP3 H1 HT 0.417000 1.00800 0 + 50732 TIP3 8822 TIP3 H2 HT 0.417000 1.00800 0 + 50733 TIP3 8823 TIP3 OH2 OT -0.834000 15.9994 0 + 50734 TIP3 8823 TIP3 H1 HT 0.417000 1.00800 0 + 50735 TIP3 8823 TIP3 H2 HT 0.417000 1.00800 0 + 50736 TIP3 8824 TIP3 OH2 OT -0.834000 15.9994 0 + 50737 TIP3 8824 TIP3 H1 HT 0.417000 1.00800 0 + 50738 TIP3 8824 TIP3 H2 HT 0.417000 1.00800 0 + 50739 TIP3 8825 TIP3 OH2 OT -0.834000 15.9994 0 + 50740 TIP3 8825 TIP3 H1 HT 0.417000 1.00800 0 + 50741 TIP3 8825 TIP3 H2 HT 0.417000 1.00800 0 + 50742 TIP3 8826 TIP3 OH2 OT -0.834000 15.9994 0 + 50743 TIP3 8826 TIP3 H1 HT 0.417000 1.00800 0 + 50744 TIP3 8826 TIP3 H2 HT 0.417000 1.00800 0 + 50745 TIP3 8827 TIP3 OH2 OT -0.834000 15.9994 0 + 50746 TIP3 8827 TIP3 H1 HT 0.417000 1.00800 0 + 50747 TIP3 8827 TIP3 H2 HT 0.417000 1.00800 0 + 50748 TIP3 8828 TIP3 OH2 OT -0.834000 15.9994 0 + 50749 TIP3 8828 TIP3 H1 HT 0.417000 1.00800 0 + 50750 TIP3 8828 TIP3 H2 HT 0.417000 1.00800 0 + 50751 TIP3 8829 TIP3 OH2 OT -0.834000 15.9994 0 + 50752 TIP3 8829 TIP3 H1 HT 0.417000 1.00800 0 + 50753 TIP3 8829 TIP3 H2 HT 0.417000 1.00800 0 + 50754 TIP3 8830 TIP3 OH2 OT -0.834000 15.9994 0 + 50755 TIP3 8830 TIP3 H1 HT 0.417000 1.00800 0 + 50756 TIP3 8830 TIP3 H2 HT 0.417000 1.00800 0 + 50757 TIP3 8831 TIP3 OH2 OT -0.834000 15.9994 0 + 50758 TIP3 8831 TIP3 H1 HT 0.417000 1.00800 0 + 50759 TIP3 8831 TIP3 H2 HT 0.417000 1.00800 0 + 50760 TIP3 8832 TIP3 OH2 OT -0.834000 15.9994 0 + 50761 TIP3 8832 TIP3 H1 HT 0.417000 1.00800 0 + 50762 TIP3 8832 TIP3 H2 HT 0.417000 1.00800 0 + 50763 TIP3 8833 TIP3 OH2 OT -0.834000 15.9994 0 + 50764 TIP3 8833 TIP3 H1 HT 0.417000 1.00800 0 + 50765 TIP3 8833 TIP3 H2 HT 0.417000 1.00800 0 + 50766 TIP3 8834 TIP3 OH2 OT -0.834000 15.9994 0 + 50767 TIP3 8834 TIP3 H1 HT 0.417000 1.00800 0 + 50768 TIP3 8834 TIP3 H2 HT 0.417000 1.00800 0 + 50769 TIP3 8835 TIP3 OH2 OT -0.834000 15.9994 0 + 50770 TIP3 8835 TIP3 H1 HT 0.417000 1.00800 0 + 50771 TIP3 8835 TIP3 H2 HT 0.417000 1.00800 0 + 50772 TIP3 8836 TIP3 OH2 OT -0.834000 15.9994 0 + 50773 TIP3 8836 TIP3 H1 HT 0.417000 1.00800 0 + 50774 TIP3 8836 TIP3 H2 HT 0.417000 1.00800 0 + 50775 TIP3 8837 TIP3 OH2 OT -0.834000 15.9994 0 + 50776 TIP3 8837 TIP3 H1 HT 0.417000 1.00800 0 + 50777 TIP3 8837 TIP3 H2 HT 0.417000 1.00800 0 + 50778 TIP3 8838 TIP3 OH2 OT -0.834000 15.9994 0 + 50779 TIP3 8838 TIP3 H1 HT 0.417000 1.00800 0 + 50780 TIP3 8838 TIP3 H2 HT 0.417000 1.00800 0 + 50781 TIP3 8839 TIP3 OH2 OT -0.834000 15.9994 0 + 50782 TIP3 8839 TIP3 H1 HT 0.417000 1.00800 0 + 50783 TIP3 8839 TIP3 H2 HT 0.417000 1.00800 0 + 50784 TIP3 8840 TIP3 OH2 OT -0.834000 15.9994 0 + 50785 TIP3 8840 TIP3 H1 HT 0.417000 1.00800 0 + 50786 TIP3 8840 TIP3 H2 HT 0.417000 1.00800 0 + 50787 TIP3 8841 TIP3 OH2 OT -0.834000 15.9994 0 + 50788 TIP3 8841 TIP3 H1 HT 0.417000 1.00800 0 + 50789 TIP3 8841 TIP3 H2 HT 0.417000 1.00800 0 + 50790 TIP3 8842 TIP3 OH2 OT -0.834000 15.9994 0 + 50791 TIP3 8842 TIP3 H1 HT 0.417000 1.00800 0 + 50792 TIP3 8842 TIP3 H2 HT 0.417000 1.00800 0 + 50793 TIP3 8843 TIP3 OH2 OT -0.834000 15.9994 0 + 50794 TIP3 8843 TIP3 H1 HT 0.417000 1.00800 0 + 50795 TIP3 8843 TIP3 H2 HT 0.417000 1.00800 0 + 50796 TIP3 8844 TIP3 OH2 OT -0.834000 15.9994 0 + 50797 TIP3 8844 TIP3 H1 HT 0.417000 1.00800 0 + 50798 TIP3 8844 TIP3 H2 HT 0.417000 1.00800 0 + 50799 TIP3 8845 TIP3 OH2 OT -0.834000 15.9994 0 + 50800 TIP3 8845 TIP3 H1 HT 0.417000 1.00800 0 + 50801 TIP3 8845 TIP3 H2 HT 0.417000 1.00800 0 + 50802 TIP3 8846 TIP3 OH2 OT -0.834000 15.9994 0 + 50803 TIP3 8846 TIP3 H1 HT 0.417000 1.00800 0 + 50804 TIP3 8846 TIP3 H2 HT 0.417000 1.00800 0 + 50805 TIP3 8847 TIP3 OH2 OT -0.834000 15.9994 0 + 50806 TIP3 8847 TIP3 H1 HT 0.417000 1.00800 0 + 50807 TIP3 8847 TIP3 H2 HT 0.417000 1.00800 0 + 50808 TIP3 8848 TIP3 OH2 OT -0.834000 15.9994 0 + 50809 TIP3 8848 TIP3 H1 HT 0.417000 1.00800 0 + 50810 TIP3 8848 TIP3 H2 HT 0.417000 1.00800 0 + 50811 TIP3 8849 TIP3 OH2 OT -0.834000 15.9994 0 + 50812 TIP3 8849 TIP3 H1 HT 0.417000 1.00800 0 + 50813 TIP3 8849 TIP3 H2 HT 0.417000 1.00800 0 + 50814 TIP3 8850 TIP3 OH2 OT -0.834000 15.9994 0 + 50815 TIP3 8850 TIP3 H1 HT 0.417000 1.00800 0 + 50816 TIP3 8850 TIP3 H2 HT 0.417000 1.00800 0 + 50817 TIP3 8851 TIP3 OH2 OT -0.834000 15.9994 0 + 50818 TIP3 8851 TIP3 H1 HT 0.417000 1.00800 0 + 50819 TIP3 8851 TIP3 H2 HT 0.417000 1.00800 0 + 50820 TIP3 8852 TIP3 OH2 OT -0.834000 15.9994 0 + 50821 TIP3 8852 TIP3 H1 HT 0.417000 1.00800 0 + 50822 TIP3 8852 TIP3 H2 HT 0.417000 1.00800 0 + 50823 TIP3 8853 TIP3 OH2 OT -0.834000 15.9994 0 + 50824 TIP3 8853 TIP3 H1 HT 0.417000 1.00800 0 + 50825 TIP3 8853 TIP3 H2 HT 0.417000 1.00800 0 + 50826 TIP3 8854 TIP3 OH2 OT -0.834000 15.9994 0 + 50827 TIP3 8854 TIP3 H1 HT 0.417000 1.00800 0 + 50828 TIP3 8854 TIP3 H2 HT 0.417000 1.00800 0 + 50829 TIP3 8855 TIP3 OH2 OT -0.834000 15.9994 0 + 50830 TIP3 8855 TIP3 H1 HT 0.417000 1.00800 0 + 50831 TIP3 8855 TIP3 H2 HT 0.417000 1.00800 0 + 50832 TIP3 8856 TIP3 OH2 OT -0.834000 15.9994 0 + 50833 TIP3 8856 TIP3 H1 HT 0.417000 1.00800 0 + 50834 TIP3 8856 TIP3 H2 HT 0.417000 1.00800 0 + 50835 TIP3 8857 TIP3 OH2 OT -0.834000 15.9994 0 + 50836 TIP3 8857 TIP3 H1 HT 0.417000 1.00800 0 + 50837 TIP3 8857 TIP3 H2 HT 0.417000 1.00800 0 + 50838 TIP3 8858 TIP3 OH2 OT -0.834000 15.9994 0 + 50839 TIP3 8858 TIP3 H1 HT 0.417000 1.00800 0 + 50840 TIP3 8858 TIP3 H2 HT 0.417000 1.00800 0 + 50841 TIP3 8859 TIP3 OH2 OT -0.834000 15.9994 0 + 50842 TIP3 8859 TIP3 H1 HT 0.417000 1.00800 0 + 50843 TIP3 8859 TIP3 H2 HT 0.417000 1.00800 0 + 50844 TIP3 8860 TIP3 OH2 OT -0.834000 15.9994 0 + 50845 TIP3 8860 TIP3 H1 HT 0.417000 1.00800 0 + 50846 TIP3 8860 TIP3 H2 HT 0.417000 1.00800 0 + 50847 TIP3 8861 TIP3 OH2 OT -0.834000 15.9994 0 + 50848 TIP3 8861 TIP3 H1 HT 0.417000 1.00800 0 + 50849 TIP3 8861 TIP3 H2 HT 0.417000 1.00800 0 + 50850 TIP3 8862 TIP3 OH2 OT -0.834000 15.9994 0 + 50851 TIP3 8862 TIP3 H1 HT 0.417000 1.00800 0 + 50852 TIP3 8862 TIP3 H2 HT 0.417000 1.00800 0 + 50853 TIP3 8863 TIP3 OH2 OT -0.834000 15.9994 0 + 50854 TIP3 8863 TIP3 H1 HT 0.417000 1.00800 0 + 50855 TIP3 8863 TIP3 H2 HT 0.417000 1.00800 0 + 50856 TIP3 8864 TIP3 OH2 OT -0.834000 15.9994 0 + 50857 TIP3 8864 TIP3 H1 HT 0.417000 1.00800 0 + 50858 TIP3 8864 TIP3 H2 HT 0.417000 1.00800 0 + 50859 TIP3 8865 TIP3 OH2 OT -0.834000 15.9994 0 + 50860 TIP3 8865 TIP3 H1 HT 0.417000 1.00800 0 + 50861 TIP3 8865 TIP3 H2 HT 0.417000 1.00800 0 + 50862 TIP3 8866 TIP3 OH2 OT -0.834000 15.9994 0 + 50863 TIP3 8866 TIP3 H1 HT 0.417000 1.00800 0 + 50864 TIP3 8866 TIP3 H2 HT 0.417000 1.00800 0 + 50865 TIP3 8867 TIP3 OH2 OT -0.834000 15.9994 0 + 50866 TIP3 8867 TIP3 H1 HT 0.417000 1.00800 0 + 50867 TIP3 8867 TIP3 H2 HT 0.417000 1.00800 0 + 50868 TIP3 8868 TIP3 OH2 OT -0.834000 15.9994 0 + 50869 TIP3 8868 TIP3 H1 HT 0.417000 1.00800 0 + 50870 TIP3 8868 TIP3 H2 HT 0.417000 1.00800 0 + 50871 TIP3 8869 TIP3 OH2 OT -0.834000 15.9994 0 + 50872 TIP3 8869 TIP3 H1 HT 0.417000 1.00800 0 + 50873 TIP3 8869 TIP3 H2 HT 0.417000 1.00800 0 + 50874 TIP3 8870 TIP3 OH2 OT -0.834000 15.9994 0 + 50875 TIP3 8870 TIP3 H1 HT 0.417000 1.00800 0 + 50876 TIP3 8870 TIP3 H2 HT 0.417000 1.00800 0 + 50877 TIP3 8871 TIP3 OH2 OT -0.834000 15.9994 0 + 50878 TIP3 8871 TIP3 H1 HT 0.417000 1.00800 0 + 50879 TIP3 8871 TIP3 H2 HT 0.417000 1.00800 0 + 50880 TIP3 8872 TIP3 OH2 OT -0.834000 15.9994 0 + 50881 TIP3 8872 TIP3 H1 HT 0.417000 1.00800 0 + 50882 TIP3 8872 TIP3 H2 HT 0.417000 1.00800 0 + 50883 TIP3 8873 TIP3 OH2 OT -0.834000 15.9994 0 + 50884 TIP3 8873 TIP3 H1 HT 0.417000 1.00800 0 + 50885 TIP3 8873 TIP3 H2 HT 0.417000 1.00800 0 + 50886 TIP3 8874 TIP3 OH2 OT -0.834000 15.9994 0 + 50887 TIP3 8874 TIP3 H1 HT 0.417000 1.00800 0 + 50888 TIP3 8874 TIP3 H2 HT 0.417000 1.00800 0 + 50889 TIP3 8875 TIP3 OH2 OT -0.834000 15.9994 0 + 50890 TIP3 8875 TIP3 H1 HT 0.417000 1.00800 0 + 50891 TIP3 8875 TIP3 H2 HT 0.417000 1.00800 0 + 50892 TIP3 8876 TIP3 OH2 OT -0.834000 15.9994 0 + 50893 TIP3 8876 TIP3 H1 HT 0.417000 1.00800 0 + 50894 TIP3 8876 TIP3 H2 HT 0.417000 1.00800 0 + 50895 TIP3 8877 TIP3 OH2 OT -0.834000 15.9994 0 + 50896 TIP3 8877 TIP3 H1 HT 0.417000 1.00800 0 + 50897 TIP3 8877 TIP3 H2 HT 0.417000 1.00800 0 + 50898 TIP3 8878 TIP3 OH2 OT -0.834000 15.9994 0 + 50899 TIP3 8878 TIP3 H1 HT 0.417000 1.00800 0 + 50900 TIP3 8878 TIP3 H2 HT 0.417000 1.00800 0 + 50901 TIP3 8879 TIP3 OH2 OT -0.834000 15.9994 0 + 50902 TIP3 8879 TIP3 H1 HT 0.417000 1.00800 0 + 50903 TIP3 8879 TIP3 H2 HT 0.417000 1.00800 0 + 50904 TIP3 8880 TIP3 OH2 OT -0.834000 15.9994 0 + 50905 TIP3 8880 TIP3 H1 HT 0.417000 1.00800 0 + 50906 TIP3 8880 TIP3 H2 HT 0.417000 1.00800 0 + 50907 TIP3 8881 TIP3 OH2 OT -0.834000 15.9994 0 + 50908 TIP3 8881 TIP3 H1 HT 0.417000 1.00800 0 + 50909 TIP3 8881 TIP3 H2 HT 0.417000 1.00800 0 + 50910 TIP3 8882 TIP3 OH2 OT -0.834000 15.9994 0 + 50911 TIP3 8882 TIP3 H1 HT 0.417000 1.00800 0 + 50912 TIP3 8882 TIP3 H2 HT 0.417000 1.00800 0 + 50913 TIP3 8883 TIP3 OH2 OT -0.834000 15.9994 0 + 50914 TIP3 8883 TIP3 H1 HT 0.417000 1.00800 0 + 50915 TIP3 8883 TIP3 H2 HT 0.417000 1.00800 0 + 50916 TIP3 8884 TIP3 OH2 OT -0.834000 15.9994 0 + 50917 TIP3 8884 TIP3 H1 HT 0.417000 1.00800 0 + 50918 TIP3 8884 TIP3 H2 HT 0.417000 1.00800 0 + 50919 TIP3 8885 TIP3 OH2 OT -0.834000 15.9994 0 + 50920 TIP3 8885 TIP3 H1 HT 0.417000 1.00800 0 + 50921 TIP3 8885 TIP3 H2 HT 0.417000 1.00800 0 + 50922 TIP3 8886 TIP3 OH2 OT -0.834000 15.9994 0 + 50923 TIP3 8886 TIP3 H1 HT 0.417000 1.00800 0 + 50924 TIP3 8886 TIP3 H2 HT 0.417000 1.00800 0 + 50925 TIP3 8887 TIP3 OH2 OT -0.834000 15.9994 0 + 50926 TIP3 8887 TIP3 H1 HT 0.417000 1.00800 0 + 50927 TIP3 8887 TIP3 H2 HT 0.417000 1.00800 0 + 50928 TIP3 8888 TIP3 OH2 OT -0.834000 15.9994 0 + 50929 TIP3 8888 TIP3 H1 HT 0.417000 1.00800 0 + 50930 TIP3 8888 TIP3 H2 HT 0.417000 1.00800 0 + 50931 TIP3 8889 TIP3 OH2 OT -0.834000 15.9994 0 + 50932 TIP3 8889 TIP3 H1 HT 0.417000 1.00800 0 + 50933 TIP3 8889 TIP3 H2 HT 0.417000 1.00800 0 + 50934 TIP3 8890 TIP3 OH2 OT -0.834000 15.9994 0 + 50935 TIP3 8890 TIP3 H1 HT 0.417000 1.00800 0 + 50936 TIP3 8890 TIP3 H2 HT 0.417000 1.00800 0 + 50937 TIP3 8891 TIP3 OH2 OT -0.834000 15.9994 0 + 50938 TIP3 8891 TIP3 H1 HT 0.417000 1.00800 0 + 50939 TIP3 8891 TIP3 H2 HT 0.417000 1.00800 0 + 50940 TIP3 8892 TIP3 OH2 OT -0.834000 15.9994 0 + 50941 TIP3 8892 TIP3 H1 HT 0.417000 1.00800 0 + 50942 TIP3 8892 TIP3 H2 HT 0.417000 1.00800 0 + 50943 TIP3 8893 TIP3 OH2 OT -0.834000 15.9994 0 + 50944 TIP3 8893 TIP3 H1 HT 0.417000 1.00800 0 + 50945 TIP3 8893 TIP3 H2 HT 0.417000 1.00800 0 + 50946 TIP3 8894 TIP3 OH2 OT -0.834000 15.9994 0 + 50947 TIP3 8894 TIP3 H1 HT 0.417000 1.00800 0 + 50948 TIP3 8894 TIP3 H2 HT 0.417000 1.00800 0 + 50949 TIP3 8895 TIP3 OH2 OT -0.834000 15.9994 0 + 50950 TIP3 8895 TIP3 H1 HT 0.417000 1.00800 0 + 50951 TIP3 8895 TIP3 H2 HT 0.417000 1.00800 0 + 50952 TIP3 8896 TIP3 OH2 OT -0.834000 15.9994 0 + 50953 TIP3 8896 TIP3 H1 HT 0.417000 1.00800 0 + 50954 TIP3 8896 TIP3 H2 HT 0.417000 1.00800 0 + 50955 TIP3 8897 TIP3 OH2 OT -0.834000 15.9994 0 + 50956 TIP3 8897 TIP3 H1 HT 0.417000 1.00800 0 + 50957 TIP3 8897 TIP3 H2 HT 0.417000 1.00800 0 + 50958 TIP3 8898 TIP3 OH2 OT -0.834000 15.9994 0 + 50959 TIP3 8898 TIP3 H1 HT 0.417000 1.00800 0 + 50960 TIP3 8898 TIP3 H2 HT 0.417000 1.00800 0 + 50961 TIP3 8899 TIP3 OH2 OT -0.834000 15.9994 0 + 50962 TIP3 8899 TIP3 H1 HT 0.417000 1.00800 0 + 50963 TIP3 8899 TIP3 H2 HT 0.417000 1.00800 0 + 50964 TIP3 8900 TIP3 OH2 OT -0.834000 15.9994 0 + 50965 TIP3 8900 TIP3 H1 HT 0.417000 1.00800 0 + 50966 TIP3 8900 TIP3 H2 HT 0.417000 1.00800 0 + 50967 TIP3 8901 TIP3 OH2 OT -0.834000 15.9994 0 + 50968 TIP3 8901 TIP3 H1 HT 0.417000 1.00800 0 + 50969 TIP3 8901 TIP3 H2 HT 0.417000 1.00800 0 + 50970 TIP3 8902 TIP3 OH2 OT -0.834000 15.9994 0 + 50971 TIP3 8902 TIP3 H1 HT 0.417000 1.00800 0 + 50972 TIP3 8902 TIP3 H2 HT 0.417000 1.00800 0 + 50973 TIP3 8903 TIP3 OH2 OT -0.834000 15.9994 0 + 50974 TIP3 8903 TIP3 H1 HT 0.417000 1.00800 0 + 50975 TIP3 8903 TIP3 H2 HT 0.417000 1.00800 0 + 50976 TIP3 8904 TIP3 OH2 OT -0.834000 15.9994 0 + 50977 TIP3 8904 TIP3 H1 HT 0.417000 1.00800 0 + 50978 TIP3 8904 TIP3 H2 HT 0.417000 1.00800 0 + 50979 TIP3 8905 TIP3 OH2 OT -0.834000 15.9994 0 + 50980 TIP3 8905 TIP3 H1 HT 0.417000 1.00800 0 + 50981 TIP3 8905 TIP3 H2 HT 0.417000 1.00800 0 + 50982 TIP3 8906 TIP3 OH2 OT -0.834000 15.9994 0 + 50983 TIP3 8906 TIP3 H1 HT 0.417000 1.00800 0 + 50984 TIP3 8906 TIP3 H2 HT 0.417000 1.00800 0 + 50985 TIP3 8907 TIP3 OH2 OT -0.834000 15.9994 0 + 50986 TIP3 8907 TIP3 H1 HT 0.417000 1.00800 0 + 50987 TIP3 8907 TIP3 H2 HT 0.417000 1.00800 0 + 50988 TIP3 8908 TIP3 OH2 OT -0.834000 15.9994 0 + 50989 TIP3 8908 TIP3 H1 HT 0.417000 1.00800 0 + 50990 TIP3 8908 TIP3 H2 HT 0.417000 1.00800 0 + 50991 TIP3 8909 TIP3 OH2 OT -0.834000 15.9994 0 + 50992 TIP3 8909 TIP3 H1 HT 0.417000 1.00800 0 + 50993 TIP3 8909 TIP3 H2 HT 0.417000 1.00800 0 + 50994 TIP3 8910 TIP3 OH2 OT -0.834000 15.9994 0 + 50995 TIP3 8910 TIP3 H1 HT 0.417000 1.00800 0 + 50996 TIP3 8910 TIP3 H2 HT 0.417000 1.00800 0 + 50997 TIP3 8911 TIP3 OH2 OT -0.834000 15.9994 0 + 50998 TIP3 8911 TIP3 H1 HT 0.417000 1.00800 0 + 50999 TIP3 8911 TIP3 H2 HT 0.417000 1.00800 0 + 51000 TIP3 8912 TIP3 OH2 OT -0.834000 15.9994 0 + 51001 TIP3 8912 TIP3 H1 HT 0.417000 1.00800 0 + 51002 TIP3 8912 TIP3 H2 HT 0.417000 1.00800 0 + 51003 TIP3 8913 TIP3 OH2 OT -0.834000 15.9994 0 + 51004 TIP3 8913 TIP3 H1 HT 0.417000 1.00800 0 + 51005 TIP3 8913 TIP3 H2 HT 0.417000 1.00800 0 + 51006 TIP3 8914 TIP3 OH2 OT -0.834000 15.9994 0 + 51007 TIP3 8914 TIP3 H1 HT 0.417000 1.00800 0 + 51008 TIP3 8914 TIP3 H2 HT 0.417000 1.00800 0 + 51009 TIP3 8915 TIP3 OH2 OT -0.834000 15.9994 0 + 51010 TIP3 8915 TIP3 H1 HT 0.417000 1.00800 0 + 51011 TIP3 8915 TIP3 H2 HT 0.417000 1.00800 0 + 51012 TIP3 8916 TIP3 OH2 OT -0.834000 15.9994 0 + 51013 TIP3 8916 TIP3 H1 HT 0.417000 1.00800 0 + 51014 TIP3 8916 TIP3 H2 HT 0.417000 1.00800 0 + 51015 TIP3 8917 TIP3 OH2 OT -0.834000 15.9994 0 + 51016 TIP3 8917 TIP3 H1 HT 0.417000 1.00800 0 + 51017 TIP3 8917 TIP3 H2 HT 0.417000 1.00800 0 + 51018 TIP3 8918 TIP3 OH2 OT -0.834000 15.9994 0 + 51019 TIP3 8918 TIP3 H1 HT 0.417000 1.00800 0 + 51020 TIP3 8918 TIP3 H2 HT 0.417000 1.00800 0 + 51021 TIP3 8919 TIP3 OH2 OT -0.834000 15.9994 0 + 51022 TIP3 8919 TIP3 H1 HT 0.417000 1.00800 0 + 51023 TIP3 8919 TIP3 H2 HT 0.417000 1.00800 0 + 51024 TIP3 8920 TIP3 OH2 OT -0.834000 15.9994 0 + 51025 TIP3 8920 TIP3 H1 HT 0.417000 1.00800 0 + 51026 TIP3 8920 TIP3 H2 HT 0.417000 1.00800 0 + 51027 TIP3 8921 TIP3 OH2 OT -0.834000 15.9994 0 + 51028 TIP3 8921 TIP3 H1 HT 0.417000 1.00800 0 + 51029 TIP3 8921 TIP3 H2 HT 0.417000 1.00800 0 + 51030 TIP3 8922 TIP3 OH2 OT -0.834000 15.9994 0 + 51031 TIP3 8922 TIP3 H1 HT 0.417000 1.00800 0 + 51032 TIP3 8922 TIP3 H2 HT 0.417000 1.00800 0 + 51033 TIP3 8923 TIP3 OH2 OT -0.834000 15.9994 0 + 51034 TIP3 8923 TIP3 H1 HT 0.417000 1.00800 0 + 51035 TIP3 8923 TIP3 H2 HT 0.417000 1.00800 0 + 51036 TIP3 8924 TIP3 OH2 OT -0.834000 15.9994 0 + 51037 TIP3 8924 TIP3 H1 HT 0.417000 1.00800 0 + 51038 TIP3 8924 TIP3 H2 HT 0.417000 1.00800 0 + 51039 TIP3 8925 TIP3 OH2 OT -0.834000 15.9994 0 + 51040 TIP3 8925 TIP3 H1 HT 0.417000 1.00800 0 + 51041 TIP3 8925 TIP3 H2 HT 0.417000 1.00800 0 + 51042 TIP3 8926 TIP3 OH2 OT -0.834000 15.9994 0 + 51043 TIP3 8926 TIP3 H1 HT 0.417000 1.00800 0 + 51044 TIP3 8926 TIP3 H2 HT 0.417000 1.00800 0 + 51045 TIP3 8927 TIP3 OH2 OT -0.834000 15.9994 0 + 51046 TIP3 8927 TIP3 H1 HT 0.417000 1.00800 0 + 51047 TIP3 8927 TIP3 H2 HT 0.417000 1.00800 0 + 51048 TIP3 8928 TIP3 OH2 OT -0.834000 15.9994 0 + 51049 TIP3 8928 TIP3 H1 HT 0.417000 1.00800 0 + 51050 TIP3 8928 TIP3 H2 HT 0.417000 1.00800 0 + 51051 TIP3 8929 TIP3 OH2 OT -0.834000 15.9994 0 + 51052 TIP3 8929 TIP3 H1 HT 0.417000 1.00800 0 + 51053 TIP3 8929 TIP3 H2 HT 0.417000 1.00800 0 + 51054 TIP3 8930 TIP3 OH2 OT -0.834000 15.9994 0 + 51055 TIP3 8930 TIP3 H1 HT 0.417000 1.00800 0 + 51056 TIP3 8930 TIP3 H2 HT 0.417000 1.00800 0 + 51057 TIP3 8931 TIP3 OH2 OT -0.834000 15.9994 0 + 51058 TIP3 8931 TIP3 H1 HT 0.417000 1.00800 0 + 51059 TIP3 8931 TIP3 H2 HT 0.417000 1.00800 0 + 51060 TIP3 8932 TIP3 OH2 OT -0.834000 15.9994 0 + 51061 TIP3 8932 TIP3 H1 HT 0.417000 1.00800 0 + 51062 TIP3 8932 TIP3 H2 HT 0.417000 1.00800 0 + 51063 TIP3 8933 TIP3 OH2 OT -0.834000 15.9994 0 + 51064 TIP3 8933 TIP3 H1 HT 0.417000 1.00800 0 + 51065 TIP3 8933 TIP3 H2 HT 0.417000 1.00800 0 + 51066 TIP3 8934 TIP3 OH2 OT -0.834000 15.9994 0 + 51067 TIP3 8934 TIP3 H1 HT 0.417000 1.00800 0 + 51068 TIP3 8934 TIP3 H2 HT 0.417000 1.00800 0 + 51069 TIP3 8935 TIP3 OH2 OT -0.834000 15.9994 0 + 51070 TIP3 8935 TIP3 H1 HT 0.417000 1.00800 0 + 51071 TIP3 8935 TIP3 H2 HT 0.417000 1.00800 0 + 51072 TIP3 8936 TIP3 OH2 OT -0.834000 15.9994 0 + 51073 TIP3 8936 TIP3 H1 HT 0.417000 1.00800 0 + 51074 TIP3 8936 TIP3 H2 HT 0.417000 1.00800 0 + 51075 TIP3 8937 TIP3 OH2 OT -0.834000 15.9994 0 + 51076 TIP3 8937 TIP3 H1 HT 0.417000 1.00800 0 + 51077 TIP3 8937 TIP3 H2 HT 0.417000 1.00800 0 + 51078 TIP3 8938 TIP3 OH2 OT -0.834000 15.9994 0 + 51079 TIP3 8938 TIP3 H1 HT 0.417000 1.00800 0 + 51080 TIP3 8938 TIP3 H2 HT 0.417000 1.00800 0 + 51081 TIP3 8939 TIP3 OH2 OT -0.834000 15.9994 0 + 51082 TIP3 8939 TIP3 H1 HT 0.417000 1.00800 0 + 51083 TIP3 8939 TIP3 H2 HT 0.417000 1.00800 0 + 51084 TIP3 8940 TIP3 OH2 OT -0.834000 15.9994 0 + 51085 TIP3 8940 TIP3 H1 HT 0.417000 1.00800 0 + 51086 TIP3 8940 TIP3 H2 HT 0.417000 1.00800 0 + 51087 TIP3 8941 TIP3 OH2 OT -0.834000 15.9994 0 + 51088 TIP3 8941 TIP3 H1 HT 0.417000 1.00800 0 + 51089 TIP3 8941 TIP3 H2 HT 0.417000 1.00800 0 + 51090 TIP3 8942 TIP3 OH2 OT -0.834000 15.9994 0 + 51091 TIP3 8942 TIP3 H1 HT 0.417000 1.00800 0 + 51092 TIP3 8942 TIP3 H2 HT 0.417000 1.00800 0 + 51093 TIP3 8943 TIP3 OH2 OT -0.834000 15.9994 0 + 51094 TIP3 8943 TIP3 H1 HT 0.417000 1.00800 0 + 51095 TIP3 8943 TIP3 H2 HT 0.417000 1.00800 0 + 51096 TIP3 8944 TIP3 OH2 OT -0.834000 15.9994 0 + 51097 TIP3 8944 TIP3 H1 HT 0.417000 1.00800 0 + 51098 TIP3 8944 TIP3 H2 HT 0.417000 1.00800 0 + 51099 TIP3 8945 TIP3 OH2 OT -0.834000 15.9994 0 + 51100 TIP3 8945 TIP3 H1 HT 0.417000 1.00800 0 + 51101 TIP3 8945 TIP3 H2 HT 0.417000 1.00800 0 + 51102 TIP3 8946 TIP3 OH2 OT -0.834000 15.9994 0 + 51103 TIP3 8946 TIP3 H1 HT 0.417000 1.00800 0 + 51104 TIP3 8946 TIP3 H2 HT 0.417000 1.00800 0 + 51105 TIP3 8947 TIP3 OH2 OT -0.834000 15.9994 0 + 51106 TIP3 8947 TIP3 H1 HT 0.417000 1.00800 0 + 51107 TIP3 8947 TIP3 H2 HT 0.417000 1.00800 0 + 51108 TIP3 8948 TIP3 OH2 OT -0.834000 15.9994 0 + 51109 TIP3 8948 TIP3 H1 HT 0.417000 1.00800 0 + 51110 TIP3 8948 TIP3 H2 HT 0.417000 1.00800 0 + 51111 TIP3 8949 TIP3 OH2 OT -0.834000 15.9994 0 + 51112 TIP3 8949 TIP3 H1 HT 0.417000 1.00800 0 + 51113 TIP3 8949 TIP3 H2 HT 0.417000 1.00800 0 + 51114 TIP3 8950 TIP3 OH2 OT -0.834000 15.9994 0 + 51115 TIP3 8950 TIP3 H1 HT 0.417000 1.00800 0 + 51116 TIP3 8950 TIP3 H2 HT 0.417000 1.00800 0 + 51117 TIP3 8951 TIP3 OH2 OT -0.834000 15.9994 0 + 51118 TIP3 8951 TIP3 H1 HT 0.417000 1.00800 0 + 51119 TIP3 8951 TIP3 H2 HT 0.417000 1.00800 0 + 51120 TIP3 8952 TIP3 OH2 OT -0.834000 15.9994 0 + 51121 TIP3 8952 TIP3 H1 HT 0.417000 1.00800 0 + 51122 TIP3 8952 TIP3 H2 HT 0.417000 1.00800 0 + 51123 TIP3 8953 TIP3 OH2 OT -0.834000 15.9994 0 + 51124 TIP3 8953 TIP3 H1 HT 0.417000 1.00800 0 + 51125 TIP3 8953 TIP3 H2 HT 0.417000 1.00800 0 + 51126 TIP3 8954 TIP3 OH2 OT -0.834000 15.9994 0 + 51127 TIP3 8954 TIP3 H1 HT 0.417000 1.00800 0 + 51128 TIP3 8954 TIP3 H2 HT 0.417000 1.00800 0 + 51129 TIP3 8955 TIP3 OH2 OT -0.834000 15.9994 0 + 51130 TIP3 8955 TIP3 H1 HT 0.417000 1.00800 0 + 51131 TIP3 8955 TIP3 H2 HT 0.417000 1.00800 0 + 51132 TIP3 8956 TIP3 OH2 OT -0.834000 15.9994 0 + 51133 TIP3 8956 TIP3 H1 HT 0.417000 1.00800 0 + 51134 TIP3 8956 TIP3 H2 HT 0.417000 1.00800 0 + 51135 TIP3 8957 TIP3 OH2 OT -0.834000 15.9994 0 + 51136 TIP3 8957 TIP3 H1 HT 0.417000 1.00800 0 + 51137 TIP3 8957 TIP3 H2 HT 0.417000 1.00800 0 + 51138 TIP3 8958 TIP3 OH2 OT -0.834000 15.9994 0 + 51139 TIP3 8958 TIP3 H1 HT 0.417000 1.00800 0 + 51140 TIP3 8958 TIP3 H2 HT 0.417000 1.00800 0 + 51141 TIP3 8959 TIP3 OH2 OT -0.834000 15.9994 0 + 51142 TIP3 8959 TIP3 H1 HT 0.417000 1.00800 0 + 51143 TIP3 8959 TIP3 H2 HT 0.417000 1.00800 0 + 51144 TIP3 8960 TIP3 OH2 OT -0.834000 15.9994 0 + 51145 TIP3 8960 TIP3 H1 HT 0.417000 1.00800 0 + 51146 TIP3 8960 TIP3 H2 HT 0.417000 1.00800 0 + 51147 TIP3 8961 TIP3 OH2 OT -0.834000 15.9994 0 + 51148 TIP3 8961 TIP3 H1 HT 0.417000 1.00800 0 + 51149 TIP3 8961 TIP3 H2 HT 0.417000 1.00800 0 + 51150 TIP3 8962 TIP3 OH2 OT -0.834000 15.9994 0 + 51151 TIP3 8962 TIP3 H1 HT 0.417000 1.00800 0 + 51152 TIP3 8962 TIP3 H2 HT 0.417000 1.00800 0 + 51153 TIP3 8963 TIP3 OH2 OT -0.834000 15.9994 0 + 51154 TIP3 8963 TIP3 H1 HT 0.417000 1.00800 0 + 51155 TIP3 8963 TIP3 H2 HT 0.417000 1.00800 0 + 51156 TIP3 8964 TIP3 OH2 OT -0.834000 15.9994 0 + 51157 TIP3 8964 TIP3 H1 HT 0.417000 1.00800 0 + 51158 TIP3 8964 TIP3 H2 HT 0.417000 1.00800 0 + 51159 TIP3 8965 TIP3 OH2 OT -0.834000 15.9994 0 + 51160 TIP3 8965 TIP3 H1 HT 0.417000 1.00800 0 + 51161 TIP3 8965 TIP3 H2 HT 0.417000 1.00800 0 + 51162 TIP3 8966 TIP3 OH2 OT -0.834000 15.9994 0 + 51163 TIP3 8966 TIP3 H1 HT 0.417000 1.00800 0 + 51164 TIP3 8966 TIP3 H2 HT 0.417000 1.00800 0 + 51165 TIP3 8967 TIP3 OH2 OT -0.834000 15.9994 0 + 51166 TIP3 8967 TIP3 H1 HT 0.417000 1.00800 0 + 51167 TIP3 8967 TIP3 H2 HT 0.417000 1.00800 0 + 51168 TIP3 8968 TIP3 OH2 OT -0.834000 15.9994 0 + 51169 TIP3 8968 TIP3 H1 HT 0.417000 1.00800 0 + 51170 TIP3 8968 TIP3 H2 HT 0.417000 1.00800 0 + 51171 TIP3 8969 TIP3 OH2 OT -0.834000 15.9994 0 + 51172 TIP3 8969 TIP3 H1 HT 0.417000 1.00800 0 + 51173 TIP3 8969 TIP3 H2 HT 0.417000 1.00800 0 + 51174 TIP3 8970 TIP3 OH2 OT -0.834000 15.9994 0 + 51175 TIP3 8970 TIP3 H1 HT 0.417000 1.00800 0 + 51176 TIP3 8970 TIP3 H2 HT 0.417000 1.00800 0 + 51177 TIP3 8971 TIP3 OH2 OT -0.834000 15.9994 0 + 51178 TIP3 8971 TIP3 H1 HT 0.417000 1.00800 0 + 51179 TIP3 8971 TIP3 H2 HT 0.417000 1.00800 0 + 51180 TIP3 8972 TIP3 OH2 OT -0.834000 15.9994 0 + 51181 TIP3 8972 TIP3 H1 HT 0.417000 1.00800 0 + 51182 TIP3 8972 TIP3 H2 HT 0.417000 1.00800 0 + 51183 TIP3 8973 TIP3 OH2 OT -0.834000 15.9994 0 + 51184 TIP3 8973 TIP3 H1 HT 0.417000 1.00800 0 + 51185 TIP3 8973 TIP3 H2 HT 0.417000 1.00800 0 + 51186 TIP3 8974 TIP3 OH2 OT -0.834000 15.9994 0 + 51187 TIP3 8974 TIP3 H1 HT 0.417000 1.00800 0 + 51188 TIP3 8974 TIP3 H2 HT 0.417000 1.00800 0 + 51189 TIP3 8975 TIP3 OH2 OT -0.834000 15.9994 0 + 51190 TIP3 8975 TIP3 H1 HT 0.417000 1.00800 0 + 51191 TIP3 8975 TIP3 H2 HT 0.417000 1.00800 0 + 51192 TIP3 8976 TIP3 OH2 OT -0.834000 15.9994 0 + 51193 TIP3 8976 TIP3 H1 HT 0.417000 1.00800 0 + 51194 TIP3 8976 TIP3 H2 HT 0.417000 1.00800 0 + 51195 TIP3 8977 TIP3 OH2 OT -0.834000 15.9994 0 + 51196 TIP3 8977 TIP3 H1 HT 0.417000 1.00800 0 + 51197 TIP3 8977 TIP3 H2 HT 0.417000 1.00800 0 + 51198 TIP3 8978 TIP3 OH2 OT -0.834000 15.9994 0 + 51199 TIP3 8978 TIP3 H1 HT 0.417000 1.00800 0 + 51200 TIP3 8978 TIP3 H2 HT 0.417000 1.00800 0 + 51201 TIP3 8979 TIP3 OH2 OT -0.834000 15.9994 0 + 51202 TIP3 8979 TIP3 H1 HT 0.417000 1.00800 0 + 51203 TIP3 8979 TIP3 H2 HT 0.417000 1.00800 0 + 51204 TIP3 8980 TIP3 OH2 OT -0.834000 15.9994 0 + 51205 TIP3 8980 TIP3 H1 HT 0.417000 1.00800 0 + 51206 TIP3 8980 TIP3 H2 HT 0.417000 1.00800 0 + 51207 TIP3 8981 TIP3 OH2 OT -0.834000 15.9994 0 + 51208 TIP3 8981 TIP3 H1 HT 0.417000 1.00800 0 + 51209 TIP3 8981 TIP3 H2 HT 0.417000 1.00800 0 + 51210 TIP3 8982 TIP3 OH2 OT -0.834000 15.9994 0 + 51211 TIP3 8982 TIP3 H1 HT 0.417000 1.00800 0 + 51212 TIP3 8982 TIP3 H2 HT 0.417000 1.00800 0 + 51213 TIP3 8983 TIP3 OH2 OT -0.834000 15.9994 0 + 51214 TIP3 8983 TIP3 H1 HT 0.417000 1.00800 0 + 51215 TIP3 8983 TIP3 H2 HT 0.417000 1.00800 0 + 51216 TIP3 8984 TIP3 OH2 OT -0.834000 15.9994 0 + 51217 TIP3 8984 TIP3 H1 HT 0.417000 1.00800 0 + 51218 TIP3 8984 TIP3 H2 HT 0.417000 1.00800 0 + 51219 TIP3 8985 TIP3 OH2 OT -0.834000 15.9994 0 + 51220 TIP3 8985 TIP3 H1 HT 0.417000 1.00800 0 + 51221 TIP3 8985 TIP3 H2 HT 0.417000 1.00800 0 + 51222 TIP3 8986 TIP3 OH2 OT -0.834000 15.9994 0 + 51223 TIP3 8986 TIP3 H1 HT 0.417000 1.00800 0 + 51224 TIP3 8986 TIP3 H2 HT 0.417000 1.00800 0 + 51225 TIP3 8987 TIP3 OH2 OT -0.834000 15.9994 0 + 51226 TIP3 8987 TIP3 H1 HT 0.417000 1.00800 0 + 51227 TIP3 8987 TIP3 H2 HT 0.417000 1.00800 0 + 51228 TIP3 8988 TIP3 OH2 OT -0.834000 15.9994 0 + 51229 TIP3 8988 TIP3 H1 HT 0.417000 1.00800 0 + 51230 TIP3 8988 TIP3 H2 HT 0.417000 1.00800 0 + 51231 TIP3 8989 TIP3 OH2 OT -0.834000 15.9994 0 + 51232 TIP3 8989 TIP3 H1 HT 0.417000 1.00800 0 + 51233 TIP3 8989 TIP3 H2 HT 0.417000 1.00800 0 + 51234 TIP3 8990 TIP3 OH2 OT -0.834000 15.9994 0 + 51235 TIP3 8990 TIP3 H1 HT 0.417000 1.00800 0 + 51236 TIP3 8990 TIP3 H2 HT 0.417000 1.00800 0 + 51237 TIP3 8991 TIP3 OH2 OT -0.834000 15.9994 0 + 51238 TIP3 8991 TIP3 H1 HT 0.417000 1.00800 0 + 51239 TIP3 8991 TIP3 H2 HT 0.417000 1.00800 0 + 51240 TIP3 8992 TIP3 OH2 OT -0.834000 15.9994 0 + 51241 TIP3 8992 TIP3 H1 HT 0.417000 1.00800 0 + 51242 TIP3 8992 TIP3 H2 HT 0.417000 1.00800 0 + 51243 TIP3 8993 TIP3 OH2 OT -0.834000 15.9994 0 + 51244 TIP3 8993 TIP3 H1 HT 0.417000 1.00800 0 + 51245 TIP3 8993 TIP3 H2 HT 0.417000 1.00800 0 + 51246 TIP3 8994 TIP3 OH2 OT -0.834000 15.9994 0 + 51247 TIP3 8994 TIP3 H1 HT 0.417000 1.00800 0 + 51248 TIP3 8994 TIP3 H2 HT 0.417000 1.00800 0 + 51249 TIP3 8995 TIP3 OH2 OT -0.834000 15.9994 0 + 51250 TIP3 8995 TIP3 H1 HT 0.417000 1.00800 0 + 51251 TIP3 8995 TIP3 H2 HT 0.417000 1.00800 0 + 51252 TIP3 8996 TIP3 OH2 OT -0.834000 15.9994 0 + 51253 TIP3 8996 TIP3 H1 HT 0.417000 1.00800 0 + 51254 TIP3 8996 TIP3 H2 HT 0.417000 1.00800 0 + 51255 TIP3 8997 TIP3 OH2 OT -0.834000 15.9994 0 + 51256 TIP3 8997 TIP3 H1 HT 0.417000 1.00800 0 + 51257 TIP3 8997 TIP3 H2 HT 0.417000 1.00800 0 + 51258 TIP3 8998 TIP3 OH2 OT -0.834000 15.9994 0 + 51259 TIP3 8998 TIP3 H1 HT 0.417000 1.00800 0 + 51260 TIP3 8998 TIP3 H2 HT 0.417000 1.00800 0 + 51261 TIP3 8999 TIP3 OH2 OT -0.834000 15.9994 0 + 51262 TIP3 8999 TIP3 H1 HT 0.417000 1.00800 0 + 51263 TIP3 8999 TIP3 H2 HT 0.417000 1.00800 0 + 51264 TIP3 9000 TIP3 OH2 OT -0.834000 15.9994 0 + 51265 TIP3 9000 TIP3 H1 HT 0.417000 1.00800 0 + 51266 TIP3 9000 TIP3 H2 HT 0.417000 1.00800 0 + 51267 TIP3 9001 TIP3 OH2 OT -0.834000 15.9994 0 + 51268 TIP3 9001 TIP3 H1 HT 0.417000 1.00800 0 + 51269 TIP3 9001 TIP3 H2 HT 0.417000 1.00800 0 + 51270 TIP3 9002 TIP3 OH2 OT -0.834000 15.9994 0 + 51271 TIP3 9002 TIP3 H1 HT 0.417000 1.00800 0 + 51272 TIP3 9002 TIP3 H2 HT 0.417000 1.00800 0 + 51273 TIP3 9003 TIP3 OH2 OT -0.834000 15.9994 0 + 51274 TIP3 9003 TIP3 H1 HT 0.417000 1.00800 0 + 51275 TIP3 9003 TIP3 H2 HT 0.417000 1.00800 0 + 51276 TIP3 9004 TIP3 OH2 OT -0.834000 15.9994 0 + 51277 TIP3 9004 TIP3 H1 HT 0.417000 1.00800 0 + 51278 TIP3 9004 TIP3 H2 HT 0.417000 1.00800 0 + 51279 TIP3 9005 TIP3 OH2 OT -0.834000 15.9994 0 + 51280 TIP3 9005 TIP3 H1 HT 0.417000 1.00800 0 + 51281 TIP3 9005 TIP3 H2 HT 0.417000 1.00800 0 + 51282 TIP3 9006 TIP3 OH2 OT -0.834000 15.9994 0 + 51283 TIP3 9006 TIP3 H1 HT 0.417000 1.00800 0 + 51284 TIP3 9006 TIP3 H2 HT 0.417000 1.00800 0 + 51285 TIP3 9007 TIP3 OH2 OT -0.834000 15.9994 0 + 51286 TIP3 9007 TIP3 H1 HT 0.417000 1.00800 0 + 51287 TIP3 9007 TIP3 H2 HT 0.417000 1.00800 0 + 51288 TIP3 9008 TIP3 OH2 OT -0.834000 15.9994 0 + 51289 TIP3 9008 TIP3 H1 HT 0.417000 1.00800 0 + 51290 TIP3 9008 TIP3 H2 HT 0.417000 1.00800 0 + 51291 TIP3 9009 TIP3 OH2 OT -0.834000 15.9994 0 + 51292 TIP3 9009 TIP3 H1 HT 0.417000 1.00800 0 + 51293 TIP3 9009 TIP3 H2 HT 0.417000 1.00800 0 + 51294 TIP3 9010 TIP3 OH2 OT -0.834000 15.9994 0 + 51295 TIP3 9010 TIP3 H1 HT 0.417000 1.00800 0 + 51296 TIP3 9010 TIP3 H2 HT 0.417000 1.00800 0 + 51297 TIP3 9011 TIP3 OH2 OT -0.834000 15.9994 0 + 51298 TIP3 9011 TIP3 H1 HT 0.417000 1.00800 0 + 51299 TIP3 9011 TIP3 H2 HT 0.417000 1.00800 0 + 51300 TIP3 9012 TIP3 OH2 OT -0.834000 15.9994 0 + 51301 TIP3 9012 TIP3 H1 HT 0.417000 1.00800 0 + 51302 TIP3 9012 TIP3 H2 HT 0.417000 1.00800 0 + 51303 TIP3 9013 TIP3 OH2 OT -0.834000 15.9994 0 + 51304 TIP3 9013 TIP3 H1 HT 0.417000 1.00800 0 + 51305 TIP3 9013 TIP3 H2 HT 0.417000 1.00800 0 + 51306 TIP3 9014 TIP3 OH2 OT -0.834000 15.9994 0 + 51307 TIP3 9014 TIP3 H1 HT 0.417000 1.00800 0 + 51308 TIP3 9014 TIP3 H2 HT 0.417000 1.00800 0 + 51309 TIP3 9015 TIP3 OH2 OT -0.834000 15.9994 0 + 51310 TIP3 9015 TIP3 H1 HT 0.417000 1.00800 0 + 51311 TIP3 9015 TIP3 H2 HT 0.417000 1.00800 0 + 51312 TIP3 9016 TIP3 OH2 OT -0.834000 15.9994 0 + 51313 TIP3 9016 TIP3 H1 HT 0.417000 1.00800 0 + 51314 TIP3 9016 TIP3 H2 HT 0.417000 1.00800 0 + 51315 TIP3 9017 TIP3 OH2 OT -0.834000 15.9994 0 + 51316 TIP3 9017 TIP3 H1 HT 0.417000 1.00800 0 + 51317 TIP3 9017 TIP3 H2 HT 0.417000 1.00800 0 + 51318 TIP3 9018 TIP3 OH2 OT -0.834000 15.9994 0 + 51319 TIP3 9018 TIP3 H1 HT 0.417000 1.00800 0 + 51320 TIP3 9018 TIP3 H2 HT 0.417000 1.00800 0 + 51321 TIP3 9019 TIP3 OH2 OT -0.834000 15.9994 0 + 51322 TIP3 9019 TIP3 H1 HT 0.417000 1.00800 0 + 51323 TIP3 9019 TIP3 H2 HT 0.417000 1.00800 0 + 51324 TIP3 9020 TIP3 OH2 OT -0.834000 15.9994 0 + 51325 TIP3 9020 TIP3 H1 HT 0.417000 1.00800 0 + 51326 TIP3 9020 TIP3 H2 HT 0.417000 1.00800 0 + 51327 TIP3 9021 TIP3 OH2 OT -0.834000 15.9994 0 + 51328 TIP3 9021 TIP3 H1 HT 0.417000 1.00800 0 + 51329 TIP3 9021 TIP3 H2 HT 0.417000 1.00800 0 + 51330 TIP3 9022 TIP3 OH2 OT -0.834000 15.9994 0 + 51331 TIP3 9022 TIP3 H1 HT 0.417000 1.00800 0 + 51332 TIP3 9022 TIP3 H2 HT 0.417000 1.00800 0 + 51333 TIP3 9023 TIP3 OH2 OT -0.834000 15.9994 0 + 51334 TIP3 9023 TIP3 H1 HT 0.417000 1.00800 0 + 51335 TIP3 9023 TIP3 H2 HT 0.417000 1.00800 0 + 51336 TIP3 9024 TIP3 OH2 OT -0.834000 15.9994 0 + 51337 TIP3 9024 TIP3 H1 HT 0.417000 1.00800 0 + 51338 TIP3 9024 TIP3 H2 HT 0.417000 1.00800 0 + 51339 TIP3 9025 TIP3 OH2 OT -0.834000 15.9994 0 + 51340 TIP3 9025 TIP3 H1 HT 0.417000 1.00800 0 + 51341 TIP3 9025 TIP3 H2 HT 0.417000 1.00800 0 + 51342 TIP3 9026 TIP3 OH2 OT -0.834000 15.9994 0 + 51343 TIP3 9026 TIP3 H1 HT 0.417000 1.00800 0 + 51344 TIP3 9026 TIP3 H2 HT 0.417000 1.00800 0 + 51345 TIP3 9027 TIP3 OH2 OT -0.834000 15.9994 0 + 51346 TIP3 9027 TIP3 H1 HT 0.417000 1.00800 0 + 51347 TIP3 9027 TIP3 H2 HT 0.417000 1.00800 0 + 51348 TIP3 9028 TIP3 OH2 OT -0.834000 15.9994 0 + 51349 TIP3 9028 TIP3 H1 HT 0.417000 1.00800 0 + 51350 TIP3 9028 TIP3 H2 HT 0.417000 1.00800 0 + 51351 TIP3 9029 TIP3 OH2 OT -0.834000 15.9994 0 + 51352 TIP3 9029 TIP3 H1 HT 0.417000 1.00800 0 + 51353 TIP3 9029 TIP3 H2 HT 0.417000 1.00800 0 + 51354 TIP3 9030 TIP3 OH2 OT -0.834000 15.9994 0 + 51355 TIP3 9030 TIP3 H1 HT 0.417000 1.00800 0 + 51356 TIP3 9030 TIP3 H2 HT 0.417000 1.00800 0 + 51357 TIP3 9031 TIP3 OH2 OT -0.834000 15.9994 0 + 51358 TIP3 9031 TIP3 H1 HT 0.417000 1.00800 0 + 51359 TIP3 9031 TIP3 H2 HT 0.417000 1.00800 0 + 51360 TIP3 9032 TIP3 OH2 OT -0.834000 15.9994 0 + 51361 TIP3 9032 TIP3 H1 HT 0.417000 1.00800 0 + 51362 TIP3 9032 TIP3 H2 HT 0.417000 1.00800 0 + 51363 TIP3 9033 TIP3 OH2 OT -0.834000 15.9994 0 + 51364 TIP3 9033 TIP3 H1 HT 0.417000 1.00800 0 + 51365 TIP3 9033 TIP3 H2 HT 0.417000 1.00800 0 + 51366 TIP3 9034 TIP3 OH2 OT -0.834000 15.9994 0 + 51367 TIP3 9034 TIP3 H1 HT 0.417000 1.00800 0 + 51368 TIP3 9034 TIP3 H2 HT 0.417000 1.00800 0 + 51369 TIP3 9035 TIP3 OH2 OT -0.834000 15.9994 0 + 51370 TIP3 9035 TIP3 H1 HT 0.417000 1.00800 0 + 51371 TIP3 9035 TIP3 H2 HT 0.417000 1.00800 0 + 51372 TIP3 9036 TIP3 OH2 OT -0.834000 15.9994 0 + 51373 TIP3 9036 TIP3 H1 HT 0.417000 1.00800 0 + 51374 TIP3 9036 TIP3 H2 HT 0.417000 1.00800 0 + 51375 TIP3 9037 TIP3 OH2 OT -0.834000 15.9994 0 + 51376 TIP3 9037 TIP3 H1 HT 0.417000 1.00800 0 + 51377 TIP3 9037 TIP3 H2 HT 0.417000 1.00800 0 + 51378 TIP3 9038 TIP3 OH2 OT -0.834000 15.9994 0 + 51379 TIP3 9038 TIP3 H1 HT 0.417000 1.00800 0 + 51380 TIP3 9038 TIP3 H2 HT 0.417000 1.00800 0 + 51381 TIP3 9039 TIP3 OH2 OT -0.834000 15.9994 0 + 51382 TIP3 9039 TIP3 H1 HT 0.417000 1.00800 0 + 51383 TIP3 9039 TIP3 H2 HT 0.417000 1.00800 0 + 51384 TIP3 9040 TIP3 OH2 OT -0.834000 15.9994 0 + 51385 TIP3 9040 TIP3 H1 HT 0.417000 1.00800 0 + 51386 TIP3 9040 TIP3 H2 HT 0.417000 1.00800 0 + 51387 TIP3 9041 TIP3 OH2 OT -0.834000 15.9994 0 + 51388 TIP3 9041 TIP3 H1 HT 0.417000 1.00800 0 + 51389 TIP3 9041 TIP3 H2 HT 0.417000 1.00800 0 + 51390 TIP3 9042 TIP3 OH2 OT -0.834000 15.9994 0 + 51391 TIP3 9042 TIP3 H1 HT 0.417000 1.00800 0 + 51392 TIP3 9042 TIP3 H2 HT 0.417000 1.00800 0 + 51393 TIP3 9043 TIP3 OH2 OT -0.834000 15.9994 0 + 51394 TIP3 9043 TIP3 H1 HT 0.417000 1.00800 0 + 51395 TIP3 9043 TIP3 H2 HT 0.417000 1.00800 0 + 51396 TIP3 9044 TIP3 OH2 OT -0.834000 15.9994 0 + 51397 TIP3 9044 TIP3 H1 HT 0.417000 1.00800 0 + 51398 TIP3 9044 TIP3 H2 HT 0.417000 1.00800 0 + 51399 TIP3 9045 TIP3 OH2 OT -0.834000 15.9994 0 + 51400 TIP3 9045 TIP3 H1 HT 0.417000 1.00800 0 + 51401 TIP3 9045 TIP3 H2 HT 0.417000 1.00800 0 + 51402 TIP3 9046 TIP3 OH2 OT -0.834000 15.9994 0 + 51403 TIP3 9046 TIP3 H1 HT 0.417000 1.00800 0 + 51404 TIP3 9046 TIP3 H2 HT 0.417000 1.00800 0 + 51405 TIP3 9047 TIP3 OH2 OT -0.834000 15.9994 0 + 51406 TIP3 9047 TIP3 H1 HT 0.417000 1.00800 0 + 51407 TIP3 9047 TIP3 H2 HT 0.417000 1.00800 0 + 51408 TIP3 9048 TIP3 OH2 OT -0.834000 15.9994 0 + 51409 TIP3 9048 TIP3 H1 HT 0.417000 1.00800 0 + 51410 TIP3 9048 TIP3 H2 HT 0.417000 1.00800 0 + 51411 TIP3 9049 TIP3 OH2 OT -0.834000 15.9994 0 + 51412 TIP3 9049 TIP3 H1 HT 0.417000 1.00800 0 + 51413 TIP3 9049 TIP3 H2 HT 0.417000 1.00800 0 + 51414 TIP3 9050 TIP3 OH2 OT -0.834000 15.9994 0 + 51415 TIP3 9050 TIP3 H1 HT 0.417000 1.00800 0 + 51416 TIP3 9050 TIP3 H2 HT 0.417000 1.00800 0 + 51417 TIP3 9051 TIP3 OH2 OT -0.834000 15.9994 0 + 51418 TIP3 9051 TIP3 H1 HT 0.417000 1.00800 0 + 51419 TIP3 9051 TIP3 H2 HT 0.417000 1.00800 0 + 51420 TIP3 9052 TIP3 OH2 OT -0.834000 15.9994 0 + 51421 TIP3 9052 TIP3 H1 HT 0.417000 1.00800 0 + 51422 TIP3 9052 TIP3 H2 HT 0.417000 1.00800 0 + 51423 TIP3 9053 TIP3 OH2 OT -0.834000 15.9994 0 + 51424 TIP3 9053 TIP3 H1 HT 0.417000 1.00800 0 + 51425 TIP3 9053 TIP3 H2 HT 0.417000 1.00800 0 + 51426 TIP3 9054 TIP3 OH2 OT -0.834000 15.9994 0 + 51427 TIP3 9054 TIP3 H1 HT 0.417000 1.00800 0 + 51428 TIP3 9054 TIP3 H2 HT 0.417000 1.00800 0 + 51429 TIP3 9055 TIP3 OH2 OT -0.834000 15.9994 0 + 51430 TIP3 9055 TIP3 H1 HT 0.417000 1.00800 0 + 51431 TIP3 9055 TIP3 H2 HT 0.417000 1.00800 0 + 51432 TIP3 9056 TIP3 OH2 OT -0.834000 15.9994 0 + 51433 TIP3 9056 TIP3 H1 HT 0.417000 1.00800 0 + 51434 TIP3 9056 TIP3 H2 HT 0.417000 1.00800 0 + 51435 TIP3 9057 TIP3 OH2 OT -0.834000 15.9994 0 + 51436 TIP3 9057 TIP3 H1 HT 0.417000 1.00800 0 + 51437 TIP3 9057 TIP3 H2 HT 0.417000 1.00800 0 + 51438 TIP3 9058 TIP3 OH2 OT -0.834000 15.9994 0 + 51439 TIP3 9058 TIP3 H1 HT 0.417000 1.00800 0 + 51440 TIP3 9058 TIP3 H2 HT 0.417000 1.00800 0 + 51441 TIP3 9059 TIP3 OH2 OT -0.834000 15.9994 0 + 51442 TIP3 9059 TIP3 H1 HT 0.417000 1.00800 0 + 51443 TIP3 9059 TIP3 H2 HT 0.417000 1.00800 0 + 51444 TIP3 9060 TIP3 OH2 OT -0.834000 15.9994 0 + 51445 TIP3 9060 TIP3 H1 HT 0.417000 1.00800 0 + 51446 TIP3 9060 TIP3 H2 HT 0.417000 1.00800 0 + 51447 TIP3 9061 TIP3 OH2 OT -0.834000 15.9994 0 + 51448 TIP3 9061 TIP3 H1 HT 0.417000 1.00800 0 + 51449 TIP3 9061 TIP3 H2 HT 0.417000 1.00800 0 + 51450 TIP3 9062 TIP3 OH2 OT -0.834000 15.9994 0 + 51451 TIP3 9062 TIP3 H1 HT 0.417000 1.00800 0 + 51452 TIP3 9062 TIP3 H2 HT 0.417000 1.00800 0 + 51453 TIP3 9063 TIP3 OH2 OT -0.834000 15.9994 0 + 51454 TIP3 9063 TIP3 H1 HT 0.417000 1.00800 0 + 51455 TIP3 9063 TIP3 H2 HT 0.417000 1.00800 0 + 51456 TIP3 9064 TIP3 OH2 OT -0.834000 15.9994 0 + 51457 TIP3 9064 TIP3 H1 HT 0.417000 1.00800 0 + 51458 TIP3 9064 TIP3 H2 HT 0.417000 1.00800 0 + 51459 TIP3 9065 TIP3 OH2 OT -0.834000 15.9994 0 + 51460 TIP3 9065 TIP3 H1 HT 0.417000 1.00800 0 + 51461 TIP3 9065 TIP3 H2 HT 0.417000 1.00800 0 + 51462 TIP3 9066 TIP3 OH2 OT -0.834000 15.9994 0 + 51463 TIP3 9066 TIP3 H1 HT 0.417000 1.00800 0 + 51464 TIP3 9066 TIP3 H2 HT 0.417000 1.00800 0 + 51465 TIP3 9067 TIP3 OH2 OT -0.834000 15.9994 0 + 51466 TIP3 9067 TIP3 H1 HT 0.417000 1.00800 0 + 51467 TIP3 9067 TIP3 H2 HT 0.417000 1.00800 0 + 51468 TIP3 9068 TIP3 OH2 OT -0.834000 15.9994 0 + 51469 TIP3 9068 TIP3 H1 HT 0.417000 1.00800 0 + 51470 TIP3 9068 TIP3 H2 HT 0.417000 1.00800 0 + 51471 TIP3 9069 TIP3 OH2 OT -0.834000 15.9994 0 + 51472 TIP3 9069 TIP3 H1 HT 0.417000 1.00800 0 + 51473 TIP3 9069 TIP3 H2 HT 0.417000 1.00800 0 + 51474 TIP3 9070 TIP3 OH2 OT -0.834000 15.9994 0 + 51475 TIP3 9070 TIP3 H1 HT 0.417000 1.00800 0 + 51476 TIP3 9070 TIP3 H2 HT 0.417000 1.00800 0 + 51477 TIP3 9071 TIP3 OH2 OT -0.834000 15.9994 0 + 51478 TIP3 9071 TIP3 H1 HT 0.417000 1.00800 0 + 51479 TIP3 9071 TIP3 H2 HT 0.417000 1.00800 0 + 51480 TIP3 9072 TIP3 OH2 OT -0.834000 15.9994 0 + 51481 TIP3 9072 TIP3 H1 HT 0.417000 1.00800 0 + 51482 TIP3 9072 TIP3 H2 HT 0.417000 1.00800 0 + 51483 TIP3 9073 TIP3 OH2 OT -0.834000 15.9994 0 + 51484 TIP3 9073 TIP3 H1 HT 0.417000 1.00800 0 + 51485 TIP3 9073 TIP3 H2 HT 0.417000 1.00800 0 + 51486 TIP3 9074 TIP3 OH2 OT -0.834000 15.9994 0 + 51487 TIP3 9074 TIP3 H1 HT 0.417000 1.00800 0 + 51488 TIP3 9074 TIP3 H2 HT 0.417000 1.00800 0 + 51489 TIP3 9075 TIP3 OH2 OT -0.834000 15.9994 0 + 51490 TIP3 9075 TIP3 H1 HT 0.417000 1.00800 0 + 51491 TIP3 9075 TIP3 H2 HT 0.417000 1.00800 0 + 51492 TIP3 9076 TIP3 OH2 OT -0.834000 15.9994 0 + 51493 TIP3 9076 TIP3 H1 HT 0.417000 1.00800 0 + 51494 TIP3 9076 TIP3 H2 HT 0.417000 1.00800 0 + 51495 TIP3 9077 TIP3 OH2 OT -0.834000 15.9994 0 + 51496 TIP3 9077 TIP3 H1 HT 0.417000 1.00800 0 + 51497 TIP3 9077 TIP3 H2 HT 0.417000 1.00800 0 + 51498 TIP3 9078 TIP3 OH2 OT -0.834000 15.9994 0 + 51499 TIP3 9078 TIP3 H1 HT 0.417000 1.00800 0 + 51500 TIP3 9078 TIP3 H2 HT 0.417000 1.00800 0 + 51501 TIP3 9079 TIP3 OH2 OT -0.834000 15.9994 0 + 51502 TIP3 9079 TIP3 H1 HT 0.417000 1.00800 0 + 51503 TIP3 9079 TIP3 H2 HT 0.417000 1.00800 0 + 51504 TIP3 9080 TIP3 OH2 OT -0.834000 15.9994 0 + 51505 TIP3 9080 TIP3 H1 HT 0.417000 1.00800 0 + 51506 TIP3 9080 TIP3 H2 HT 0.417000 1.00800 0 + 51507 TIP3 9081 TIP3 OH2 OT -0.834000 15.9994 0 + 51508 TIP3 9081 TIP3 H1 HT 0.417000 1.00800 0 + 51509 TIP3 9081 TIP3 H2 HT 0.417000 1.00800 0 + 51510 TIP3 9082 TIP3 OH2 OT -0.834000 15.9994 0 + 51511 TIP3 9082 TIP3 H1 HT 0.417000 1.00800 0 + 51512 TIP3 9082 TIP3 H2 HT 0.417000 1.00800 0 + 51513 TIP3 9083 TIP3 OH2 OT -0.834000 15.9994 0 + 51514 TIP3 9083 TIP3 H1 HT 0.417000 1.00800 0 + 51515 TIP3 9083 TIP3 H2 HT 0.417000 1.00800 0 + 51516 TIP3 9084 TIP3 OH2 OT -0.834000 15.9994 0 + 51517 TIP3 9084 TIP3 H1 HT 0.417000 1.00800 0 + 51518 TIP3 9084 TIP3 H2 HT 0.417000 1.00800 0 + 51519 TIP3 9085 TIP3 OH2 OT -0.834000 15.9994 0 + 51520 TIP3 9085 TIP3 H1 HT 0.417000 1.00800 0 + 51521 TIP3 9085 TIP3 H2 HT 0.417000 1.00800 0 + 51522 TIP3 9086 TIP3 OH2 OT -0.834000 15.9994 0 + 51523 TIP3 9086 TIP3 H1 HT 0.417000 1.00800 0 + 51524 TIP3 9086 TIP3 H2 HT 0.417000 1.00800 0 + 51525 TIP3 9087 TIP3 OH2 OT -0.834000 15.9994 0 + 51526 TIP3 9087 TIP3 H1 HT 0.417000 1.00800 0 + 51527 TIP3 9087 TIP3 H2 HT 0.417000 1.00800 0 + 51528 TIP3 9088 TIP3 OH2 OT -0.834000 15.9994 0 + 51529 TIP3 9088 TIP3 H1 HT 0.417000 1.00800 0 + 51530 TIP3 9088 TIP3 H2 HT 0.417000 1.00800 0 + 51531 TIP3 9089 TIP3 OH2 OT -0.834000 15.9994 0 + 51532 TIP3 9089 TIP3 H1 HT 0.417000 1.00800 0 + 51533 TIP3 9089 TIP3 H2 HT 0.417000 1.00800 0 + 51534 TIP3 9090 TIP3 OH2 OT -0.834000 15.9994 0 + 51535 TIP3 9090 TIP3 H1 HT 0.417000 1.00800 0 + 51536 TIP3 9090 TIP3 H2 HT 0.417000 1.00800 0 + 51537 TIP3 9091 TIP3 OH2 OT -0.834000 15.9994 0 + 51538 TIP3 9091 TIP3 H1 HT 0.417000 1.00800 0 + 51539 TIP3 9091 TIP3 H2 HT 0.417000 1.00800 0 + 51540 TIP3 9092 TIP3 OH2 OT -0.834000 15.9994 0 + 51541 TIP3 9092 TIP3 H1 HT 0.417000 1.00800 0 + 51542 TIP3 9092 TIP3 H2 HT 0.417000 1.00800 0 + 51543 TIP3 9093 TIP3 OH2 OT -0.834000 15.9994 0 + 51544 TIP3 9093 TIP3 H1 HT 0.417000 1.00800 0 + 51545 TIP3 9093 TIP3 H2 HT 0.417000 1.00800 0 + 51546 TIP3 9094 TIP3 OH2 OT -0.834000 15.9994 0 + 51547 TIP3 9094 TIP3 H1 HT 0.417000 1.00800 0 + 51548 TIP3 9094 TIP3 H2 HT 0.417000 1.00800 0 + 51549 TIP3 9095 TIP3 OH2 OT -0.834000 15.9994 0 + 51550 TIP3 9095 TIP3 H1 HT 0.417000 1.00800 0 + 51551 TIP3 9095 TIP3 H2 HT 0.417000 1.00800 0 + 51552 TIP3 9096 TIP3 OH2 OT -0.834000 15.9994 0 + 51553 TIP3 9096 TIP3 H1 HT 0.417000 1.00800 0 + 51554 TIP3 9096 TIP3 H2 HT 0.417000 1.00800 0 + 51555 TIP3 9097 TIP3 OH2 OT -0.834000 15.9994 0 + 51556 TIP3 9097 TIP3 H1 HT 0.417000 1.00800 0 + 51557 TIP3 9097 TIP3 H2 HT 0.417000 1.00800 0 + 51558 TIP3 9098 TIP3 OH2 OT -0.834000 15.9994 0 + 51559 TIP3 9098 TIP3 H1 HT 0.417000 1.00800 0 + 51560 TIP3 9098 TIP3 H2 HT 0.417000 1.00800 0 + 51561 TIP3 9099 TIP3 OH2 OT -0.834000 15.9994 0 + 51562 TIP3 9099 TIP3 H1 HT 0.417000 1.00800 0 + 51563 TIP3 9099 TIP3 H2 HT 0.417000 1.00800 0 + 51564 TIP3 9100 TIP3 OH2 OT -0.834000 15.9994 0 + 51565 TIP3 9100 TIP3 H1 HT 0.417000 1.00800 0 + 51566 TIP3 9100 TIP3 H2 HT 0.417000 1.00800 0 + 51567 TIP3 9101 TIP3 OH2 OT -0.834000 15.9994 0 + 51568 TIP3 9101 TIP3 H1 HT 0.417000 1.00800 0 + 51569 TIP3 9101 TIP3 H2 HT 0.417000 1.00800 0 + 51570 TIP3 9102 TIP3 OH2 OT -0.834000 15.9994 0 + 51571 TIP3 9102 TIP3 H1 HT 0.417000 1.00800 0 + 51572 TIP3 9102 TIP3 H2 HT 0.417000 1.00800 0 + 51573 TIP3 9103 TIP3 OH2 OT -0.834000 15.9994 0 + 51574 TIP3 9103 TIP3 H1 HT 0.417000 1.00800 0 + 51575 TIP3 9103 TIP3 H2 HT 0.417000 1.00800 0 + 51576 TIP3 9104 TIP3 OH2 OT -0.834000 15.9994 0 + 51577 TIP3 9104 TIP3 H1 HT 0.417000 1.00800 0 + 51578 TIP3 9104 TIP3 H2 HT 0.417000 1.00800 0 + 51579 TIP3 9105 TIP3 OH2 OT -0.834000 15.9994 0 + 51580 TIP3 9105 TIP3 H1 HT 0.417000 1.00800 0 + 51581 TIP3 9105 TIP3 H2 HT 0.417000 1.00800 0 + 51582 TIP3 9106 TIP3 OH2 OT -0.834000 15.9994 0 + 51583 TIP3 9106 TIP3 H1 HT 0.417000 1.00800 0 + 51584 TIP3 9106 TIP3 H2 HT 0.417000 1.00800 0 + 51585 TIP3 9107 TIP3 OH2 OT -0.834000 15.9994 0 + 51586 TIP3 9107 TIP3 H1 HT 0.417000 1.00800 0 + 51587 TIP3 9107 TIP3 H2 HT 0.417000 1.00800 0 + 51588 TIP3 9108 TIP3 OH2 OT -0.834000 15.9994 0 + 51589 TIP3 9108 TIP3 H1 HT 0.417000 1.00800 0 + 51590 TIP3 9108 TIP3 H2 HT 0.417000 1.00800 0 + 51591 TIP3 9109 TIP3 OH2 OT -0.834000 15.9994 0 + 51592 TIP3 9109 TIP3 H1 HT 0.417000 1.00800 0 + 51593 TIP3 9109 TIP3 H2 HT 0.417000 1.00800 0 + 51594 TIP3 9110 TIP3 OH2 OT -0.834000 15.9994 0 + 51595 TIP3 9110 TIP3 H1 HT 0.417000 1.00800 0 + 51596 TIP3 9110 TIP3 H2 HT 0.417000 1.00800 0 + 51597 TIP3 9111 TIP3 OH2 OT -0.834000 15.9994 0 + 51598 TIP3 9111 TIP3 H1 HT 0.417000 1.00800 0 + 51599 TIP3 9111 TIP3 H2 HT 0.417000 1.00800 0 + 51600 TIP3 9112 TIP3 OH2 OT -0.834000 15.9994 0 + 51601 TIP3 9112 TIP3 H1 HT 0.417000 1.00800 0 + 51602 TIP3 9112 TIP3 H2 HT 0.417000 1.00800 0 + 51603 TIP3 9113 TIP3 OH2 OT -0.834000 15.9994 0 + 51604 TIP3 9113 TIP3 H1 HT 0.417000 1.00800 0 + 51605 TIP3 9113 TIP3 H2 HT 0.417000 1.00800 0 + 51606 TIP3 9114 TIP3 OH2 OT -0.834000 15.9994 0 + 51607 TIP3 9114 TIP3 H1 HT 0.417000 1.00800 0 + 51608 TIP3 9114 TIP3 H2 HT 0.417000 1.00800 0 + 51609 TIP3 9115 TIP3 OH2 OT -0.834000 15.9994 0 + 51610 TIP3 9115 TIP3 H1 HT 0.417000 1.00800 0 + 51611 TIP3 9115 TIP3 H2 HT 0.417000 1.00800 0 + 51612 TIP3 9116 TIP3 OH2 OT -0.834000 15.9994 0 + 51613 TIP3 9116 TIP3 H1 HT 0.417000 1.00800 0 + 51614 TIP3 9116 TIP3 H2 HT 0.417000 1.00800 0 + 51615 TIP3 9117 TIP3 OH2 OT -0.834000 15.9994 0 + 51616 TIP3 9117 TIP3 H1 HT 0.417000 1.00800 0 + 51617 TIP3 9117 TIP3 H2 HT 0.417000 1.00800 0 + 51618 TIP3 9118 TIP3 OH2 OT -0.834000 15.9994 0 + 51619 TIP3 9118 TIP3 H1 HT 0.417000 1.00800 0 + 51620 TIP3 9118 TIP3 H2 HT 0.417000 1.00800 0 + 51621 TIP3 9119 TIP3 OH2 OT -0.834000 15.9994 0 + 51622 TIP3 9119 TIP3 H1 HT 0.417000 1.00800 0 + 51623 TIP3 9119 TIP3 H2 HT 0.417000 1.00800 0 + 51624 TIP3 9120 TIP3 OH2 OT -0.834000 15.9994 0 + 51625 TIP3 9120 TIP3 H1 HT 0.417000 1.00800 0 + 51626 TIP3 9120 TIP3 H2 HT 0.417000 1.00800 0 + 51627 TIP3 9121 TIP3 OH2 OT -0.834000 15.9994 0 + 51628 TIP3 9121 TIP3 H1 HT 0.417000 1.00800 0 + 51629 TIP3 9121 TIP3 H2 HT 0.417000 1.00800 0 + 51630 TIP3 9122 TIP3 OH2 OT -0.834000 15.9994 0 + 51631 TIP3 9122 TIP3 H1 HT 0.417000 1.00800 0 + 51632 TIP3 9122 TIP3 H2 HT 0.417000 1.00800 0 + 51633 TIP3 9123 TIP3 OH2 OT -0.834000 15.9994 0 + 51634 TIP3 9123 TIP3 H1 HT 0.417000 1.00800 0 + 51635 TIP3 9123 TIP3 H2 HT 0.417000 1.00800 0 + 51636 TIP3 9124 TIP3 OH2 OT -0.834000 15.9994 0 + 51637 TIP3 9124 TIP3 H1 HT 0.417000 1.00800 0 + 51638 TIP3 9124 TIP3 H2 HT 0.417000 1.00800 0 + 51639 TIP3 9125 TIP3 OH2 OT -0.834000 15.9994 0 + 51640 TIP3 9125 TIP3 H1 HT 0.417000 1.00800 0 + 51641 TIP3 9125 TIP3 H2 HT 0.417000 1.00800 0 + 51642 TIP3 9126 TIP3 OH2 OT -0.834000 15.9994 0 + 51643 TIP3 9126 TIP3 H1 HT 0.417000 1.00800 0 + 51644 TIP3 9126 TIP3 H2 HT 0.417000 1.00800 0 + 51645 TIP3 9127 TIP3 OH2 OT -0.834000 15.9994 0 + 51646 TIP3 9127 TIP3 H1 HT 0.417000 1.00800 0 + 51647 TIP3 9127 TIP3 H2 HT 0.417000 1.00800 0 + 51648 TIP3 9128 TIP3 OH2 OT -0.834000 15.9994 0 + 51649 TIP3 9128 TIP3 H1 HT 0.417000 1.00800 0 + 51650 TIP3 9128 TIP3 H2 HT 0.417000 1.00800 0 + 51651 TIP3 9129 TIP3 OH2 OT -0.834000 15.9994 0 + 51652 TIP3 9129 TIP3 H1 HT 0.417000 1.00800 0 + 51653 TIP3 9129 TIP3 H2 HT 0.417000 1.00800 0 + 51654 TIP3 9130 TIP3 OH2 OT -0.834000 15.9994 0 + 51655 TIP3 9130 TIP3 H1 HT 0.417000 1.00800 0 + 51656 TIP3 9130 TIP3 H2 HT 0.417000 1.00800 0 + 51657 TIP3 9131 TIP3 OH2 OT -0.834000 15.9994 0 + 51658 TIP3 9131 TIP3 H1 HT 0.417000 1.00800 0 + 51659 TIP3 9131 TIP3 H2 HT 0.417000 1.00800 0 + 51660 TIP3 9132 TIP3 OH2 OT -0.834000 15.9994 0 + 51661 TIP3 9132 TIP3 H1 HT 0.417000 1.00800 0 + 51662 TIP3 9132 TIP3 H2 HT 0.417000 1.00800 0 + 51663 TIP3 9133 TIP3 OH2 OT -0.834000 15.9994 0 + 51664 TIP3 9133 TIP3 H1 HT 0.417000 1.00800 0 + 51665 TIP3 9133 TIP3 H2 HT 0.417000 1.00800 0 + 51666 TIP3 9134 TIP3 OH2 OT -0.834000 15.9994 0 + 51667 TIP3 9134 TIP3 H1 HT 0.417000 1.00800 0 + 51668 TIP3 9134 TIP3 H2 HT 0.417000 1.00800 0 + 51669 TIP3 9135 TIP3 OH2 OT -0.834000 15.9994 0 + 51670 TIP3 9135 TIP3 H1 HT 0.417000 1.00800 0 + 51671 TIP3 9135 TIP3 H2 HT 0.417000 1.00800 0 + 51672 TIP3 9136 TIP3 OH2 OT -0.834000 15.9994 0 + 51673 TIP3 9136 TIP3 H1 HT 0.417000 1.00800 0 + 51674 TIP3 9136 TIP3 H2 HT 0.417000 1.00800 0 + 51675 TIP3 9137 TIP3 OH2 OT -0.834000 15.9994 0 + 51676 TIP3 9137 TIP3 H1 HT 0.417000 1.00800 0 + 51677 TIP3 9137 TIP3 H2 HT 0.417000 1.00800 0 + 51678 TIP3 9138 TIP3 OH2 OT -0.834000 15.9994 0 + 51679 TIP3 9138 TIP3 H1 HT 0.417000 1.00800 0 + 51680 TIP3 9138 TIP3 H2 HT 0.417000 1.00800 0 + 51681 TIP3 9139 TIP3 OH2 OT -0.834000 15.9994 0 + 51682 TIP3 9139 TIP3 H1 HT 0.417000 1.00800 0 + 51683 TIP3 9139 TIP3 H2 HT 0.417000 1.00800 0 + 51684 TIP3 9140 TIP3 OH2 OT -0.834000 15.9994 0 + 51685 TIP3 9140 TIP3 H1 HT 0.417000 1.00800 0 + 51686 TIP3 9140 TIP3 H2 HT 0.417000 1.00800 0 + 51687 TIP3 9141 TIP3 OH2 OT -0.834000 15.9994 0 + 51688 TIP3 9141 TIP3 H1 HT 0.417000 1.00800 0 + 51689 TIP3 9141 TIP3 H2 HT 0.417000 1.00800 0 + 51690 TIP3 9142 TIP3 OH2 OT -0.834000 15.9994 0 + 51691 TIP3 9142 TIP3 H1 HT 0.417000 1.00800 0 + 51692 TIP3 9142 TIP3 H2 HT 0.417000 1.00800 0 + 51693 TIP3 9143 TIP3 OH2 OT -0.834000 15.9994 0 + 51694 TIP3 9143 TIP3 H1 HT 0.417000 1.00800 0 + 51695 TIP3 9143 TIP3 H2 HT 0.417000 1.00800 0 + 51696 TIP3 9144 TIP3 OH2 OT -0.834000 15.9994 0 + 51697 TIP3 9144 TIP3 H1 HT 0.417000 1.00800 0 + 51698 TIP3 9144 TIP3 H2 HT 0.417000 1.00800 0 + 51699 TIP3 9145 TIP3 OH2 OT -0.834000 15.9994 0 + 51700 TIP3 9145 TIP3 H1 HT 0.417000 1.00800 0 + 51701 TIP3 9145 TIP3 H2 HT 0.417000 1.00800 0 + 51702 TIP3 9146 TIP3 OH2 OT -0.834000 15.9994 0 + 51703 TIP3 9146 TIP3 H1 HT 0.417000 1.00800 0 + 51704 TIP3 9146 TIP3 H2 HT 0.417000 1.00800 0 + 51705 TIP3 9147 TIP3 OH2 OT -0.834000 15.9994 0 + 51706 TIP3 9147 TIP3 H1 HT 0.417000 1.00800 0 + 51707 TIP3 9147 TIP3 H2 HT 0.417000 1.00800 0 + 51708 TIP3 9148 TIP3 OH2 OT -0.834000 15.9994 0 + 51709 TIP3 9148 TIP3 H1 HT 0.417000 1.00800 0 + 51710 TIP3 9148 TIP3 H2 HT 0.417000 1.00800 0 + 51711 TIP3 9149 TIP3 OH2 OT -0.834000 15.9994 0 + 51712 TIP3 9149 TIP3 H1 HT 0.417000 1.00800 0 + 51713 TIP3 9149 TIP3 H2 HT 0.417000 1.00800 0 + 51714 TIP3 9150 TIP3 OH2 OT -0.834000 15.9994 0 + 51715 TIP3 9150 TIP3 H1 HT 0.417000 1.00800 0 + 51716 TIP3 9150 TIP3 H2 HT 0.417000 1.00800 0 + 51717 TIP3 9151 TIP3 OH2 OT -0.834000 15.9994 0 + 51718 TIP3 9151 TIP3 H1 HT 0.417000 1.00800 0 + 51719 TIP3 9151 TIP3 H2 HT 0.417000 1.00800 0 + 51720 TIP3 9152 TIP3 OH2 OT -0.834000 15.9994 0 + 51721 TIP3 9152 TIP3 H1 HT 0.417000 1.00800 0 + 51722 TIP3 9152 TIP3 H2 HT 0.417000 1.00800 0 + 51723 TIP3 9153 TIP3 OH2 OT -0.834000 15.9994 0 + 51724 TIP3 9153 TIP3 H1 HT 0.417000 1.00800 0 + 51725 TIP3 9153 TIP3 H2 HT 0.417000 1.00800 0 + 51726 TIP3 9154 TIP3 OH2 OT -0.834000 15.9994 0 + 51727 TIP3 9154 TIP3 H1 HT 0.417000 1.00800 0 + 51728 TIP3 9154 TIP3 H2 HT 0.417000 1.00800 0 + 51729 TIP3 9155 TIP3 OH2 OT -0.834000 15.9994 0 + 51730 TIP3 9155 TIP3 H1 HT 0.417000 1.00800 0 + 51731 TIP3 9155 TIP3 H2 HT 0.417000 1.00800 0 + 51732 TIP3 9156 TIP3 OH2 OT -0.834000 15.9994 0 + 51733 TIP3 9156 TIP3 H1 HT 0.417000 1.00800 0 + 51734 TIP3 9156 TIP3 H2 HT 0.417000 1.00800 0 + 51735 TIP3 9157 TIP3 OH2 OT -0.834000 15.9994 0 + 51736 TIP3 9157 TIP3 H1 HT 0.417000 1.00800 0 + 51737 TIP3 9157 TIP3 H2 HT 0.417000 1.00800 0 + 51738 TIP3 9158 TIP3 OH2 OT -0.834000 15.9994 0 + 51739 TIP3 9158 TIP3 H1 HT 0.417000 1.00800 0 + 51740 TIP3 9158 TIP3 H2 HT 0.417000 1.00800 0 + 51741 TIP3 9159 TIP3 OH2 OT -0.834000 15.9994 0 + 51742 TIP3 9159 TIP3 H1 HT 0.417000 1.00800 0 + 51743 TIP3 9159 TIP3 H2 HT 0.417000 1.00800 0 + 51744 TIP3 9160 TIP3 OH2 OT -0.834000 15.9994 0 + 51745 TIP3 9160 TIP3 H1 HT 0.417000 1.00800 0 + 51746 TIP3 9160 TIP3 H2 HT 0.417000 1.00800 0 + 51747 TIP3 9161 TIP3 OH2 OT -0.834000 15.9994 0 + 51748 TIP3 9161 TIP3 H1 HT 0.417000 1.00800 0 + 51749 TIP3 9161 TIP3 H2 HT 0.417000 1.00800 0 + 51750 TIP3 9162 TIP3 OH2 OT -0.834000 15.9994 0 + 51751 TIP3 9162 TIP3 H1 HT 0.417000 1.00800 0 + 51752 TIP3 9162 TIP3 H2 HT 0.417000 1.00800 0 + 51753 TIP3 9163 TIP3 OH2 OT -0.834000 15.9994 0 + 51754 TIP3 9163 TIP3 H1 HT 0.417000 1.00800 0 + 51755 TIP3 9163 TIP3 H2 HT 0.417000 1.00800 0 + 51756 TIP3 9164 TIP3 OH2 OT -0.834000 15.9994 0 + 51757 TIP3 9164 TIP3 H1 HT 0.417000 1.00800 0 + 51758 TIP3 9164 TIP3 H2 HT 0.417000 1.00800 0 + 51759 TIP3 9165 TIP3 OH2 OT -0.834000 15.9994 0 + 51760 TIP3 9165 TIP3 H1 HT 0.417000 1.00800 0 + 51761 TIP3 9165 TIP3 H2 HT 0.417000 1.00800 0 + 51762 TIP3 9166 TIP3 OH2 OT -0.834000 15.9994 0 + 51763 TIP3 9166 TIP3 H1 HT 0.417000 1.00800 0 + 51764 TIP3 9166 TIP3 H2 HT 0.417000 1.00800 0 + 51765 TIP3 9167 TIP3 OH2 OT -0.834000 15.9994 0 + 51766 TIP3 9167 TIP3 H1 HT 0.417000 1.00800 0 + 51767 TIP3 9167 TIP3 H2 HT 0.417000 1.00800 0 + 51768 TIP3 9168 TIP3 OH2 OT -0.834000 15.9994 0 + 51769 TIP3 9168 TIP3 H1 HT 0.417000 1.00800 0 + 51770 TIP3 9168 TIP3 H2 HT 0.417000 1.00800 0 + 51771 TIP3 9169 TIP3 OH2 OT -0.834000 15.9994 0 + 51772 TIP3 9169 TIP3 H1 HT 0.417000 1.00800 0 + 51773 TIP3 9169 TIP3 H2 HT 0.417000 1.00800 0 + 51774 TIP3 9170 TIP3 OH2 OT -0.834000 15.9994 0 + 51775 TIP3 9170 TIP3 H1 HT 0.417000 1.00800 0 + 51776 TIP3 9170 TIP3 H2 HT 0.417000 1.00800 0 + 51777 TIP3 9171 TIP3 OH2 OT -0.834000 15.9994 0 + 51778 TIP3 9171 TIP3 H1 HT 0.417000 1.00800 0 + 51779 TIP3 9171 TIP3 H2 HT 0.417000 1.00800 0 + 51780 TIP3 9172 TIP3 OH2 OT -0.834000 15.9994 0 + 51781 TIP3 9172 TIP3 H1 HT 0.417000 1.00800 0 + 51782 TIP3 9172 TIP3 H2 HT 0.417000 1.00800 0 + 51783 TIP3 9173 TIP3 OH2 OT -0.834000 15.9994 0 + 51784 TIP3 9173 TIP3 H1 HT 0.417000 1.00800 0 + 51785 TIP3 9173 TIP3 H2 HT 0.417000 1.00800 0 + 51786 TIP3 9174 TIP3 OH2 OT -0.834000 15.9994 0 + 51787 TIP3 9174 TIP3 H1 HT 0.417000 1.00800 0 + 51788 TIP3 9174 TIP3 H2 HT 0.417000 1.00800 0 + 51789 TIP3 9175 TIP3 OH2 OT -0.834000 15.9994 0 + 51790 TIP3 9175 TIP3 H1 HT 0.417000 1.00800 0 + 51791 TIP3 9175 TIP3 H2 HT 0.417000 1.00800 0 + 51792 TIP3 9176 TIP3 OH2 OT -0.834000 15.9994 0 + 51793 TIP3 9176 TIP3 H1 HT 0.417000 1.00800 0 + 51794 TIP3 9176 TIP3 H2 HT 0.417000 1.00800 0 + 51795 TIP3 9177 TIP3 OH2 OT -0.834000 15.9994 0 + 51796 TIP3 9177 TIP3 H1 HT 0.417000 1.00800 0 + 51797 TIP3 9177 TIP3 H2 HT 0.417000 1.00800 0 + 51798 TIP3 9178 TIP3 OH2 OT -0.834000 15.9994 0 + 51799 TIP3 9178 TIP3 H1 HT 0.417000 1.00800 0 + 51800 TIP3 9178 TIP3 H2 HT 0.417000 1.00800 0 + 51801 TIP3 9179 TIP3 OH2 OT -0.834000 15.9994 0 + 51802 TIP3 9179 TIP3 H1 HT 0.417000 1.00800 0 + 51803 TIP3 9179 TIP3 H2 HT 0.417000 1.00800 0 + 51804 TIP3 9180 TIP3 OH2 OT -0.834000 15.9994 0 + 51805 TIP3 9180 TIP3 H1 HT 0.417000 1.00800 0 + 51806 TIP3 9180 TIP3 H2 HT 0.417000 1.00800 0 + 51807 TIP3 9181 TIP3 OH2 OT -0.834000 15.9994 0 + 51808 TIP3 9181 TIP3 H1 HT 0.417000 1.00800 0 + 51809 TIP3 9181 TIP3 H2 HT 0.417000 1.00800 0 + 51810 TIP3 9182 TIP3 OH2 OT -0.834000 15.9994 0 + 51811 TIP3 9182 TIP3 H1 HT 0.417000 1.00800 0 + 51812 TIP3 9182 TIP3 H2 HT 0.417000 1.00800 0 + 51813 TIP3 9183 TIP3 OH2 OT -0.834000 15.9994 0 + 51814 TIP3 9183 TIP3 H1 HT 0.417000 1.00800 0 + 51815 TIP3 9183 TIP3 H2 HT 0.417000 1.00800 0 + 51816 TIP3 9184 TIP3 OH2 OT -0.834000 15.9994 0 + 51817 TIP3 9184 TIP3 H1 HT 0.417000 1.00800 0 + 51818 TIP3 9184 TIP3 H2 HT 0.417000 1.00800 0 + 51819 TIP3 9185 TIP3 OH2 OT -0.834000 15.9994 0 + 51820 TIP3 9185 TIP3 H1 HT 0.417000 1.00800 0 + 51821 TIP3 9185 TIP3 H2 HT 0.417000 1.00800 0 + 51822 TIP3 9186 TIP3 OH2 OT -0.834000 15.9994 0 + 51823 TIP3 9186 TIP3 H1 HT 0.417000 1.00800 0 + 51824 TIP3 9186 TIP3 H2 HT 0.417000 1.00800 0 + 51825 TIP3 9187 TIP3 OH2 OT -0.834000 15.9994 0 + 51826 TIP3 9187 TIP3 H1 HT 0.417000 1.00800 0 + 51827 TIP3 9187 TIP3 H2 HT 0.417000 1.00800 0 + 51828 TIP3 9188 TIP3 OH2 OT -0.834000 15.9994 0 + 51829 TIP3 9188 TIP3 H1 HT 0.417000 1.00800 0 + 51830 TIP3 9188 TIP3 H2 HT 0.417000 1.00800 0 + 51831 TIP3 9189 TIP3 OH2 OT -0.834000 15.9994 0 + 51832 TIP3 9189 TIP3 H1 HT 0.417000 1.00800 0 + 51833 TIP3 9189 TIP3 H2 HT 0.417000 1.00800 0 + 51834 TIP3 9190 TIP3 OH2 OT -0.834000 15.9994 0 + 51835 TIP3 9190 TIP3 H1 HT 0.417000 1.00800 0 + 51836 TIP3 9190 TIP3 H2 HT 0.417000 1.00800 0 + 51837 TIP3 9191 TIP3 OH2 OT -0.834000 15.9994 0 + 51838 TIP3 9191 TIP3 H1 HT 0.417000 1.00800 0 + 51839 TIP3 9191 TIP3 H2 HT 0.417000 1.00800 0 + 51840 TIP3 9192 TIP3 OH2 OT -0.834000 15.9994 0 + 51841 TIP3 9192 TIP3 H1 HT 0.417000 1.00800 0 + 51842 TIP3 9192 TIP3 H2 HT 0.417000 1.00800 0 + 51843 TIP3 9193 TIP3 OH2 OT -0.834000 15.9994 0 + 51844 TIP3 9193 TIP3 H1 HT 0.417000 1.00800 0 + 51845 TIP3 9193 TIP3 H2 HT 0.417000 1.00800 0 + 51846 TIP3 9194 TIP3 OH2 OT -0.834000 15.9994 0 + 51847 TIP3 9194 TIP3 H1 HT 0.417000 1.00800 0 + 51848 TIP3 9194 TIP3 H2 HT 0.417000 1.00800 0 + 51849 TIP3 9195 TIP3 OH2 OT -0.834000 15.9994 0 + 51850 TIP3 9195 TIP3 H1 HT 0.417000 1.00800 0 + 51851 TIP3 9195 TIP3 H2 HT 0.417000 1.00800 0 + 51852 TIP3 9196 TIP3 OH2 OT -0.834000 15.9994 0 + 51853 TIP3 9196 TIP3 H1 HT 0.417000 1.00800 0 + 51854 TIP3 9196 TIP3 H2 HT 0.417000 1.00800 0 + 51855 TIP3 9197 TIP3 OH2 OT -0.834000 15.9994 0 + 51856 TIP3 9197 TIP3 H1 HT 0.417000 1.00800 0 + 51857 TIP3 9197 TIP3 H2 HT 0.417000 1.00800 0 + 51858 TIP3 9198 TIP3 OH2 OT -0.834000 15.9994 0 + 51859 TIP3 9198 TIP3 H1 HT 0.417000 1.00800 0 + 51860 TIP3 9198 TIP3 H2 HT 0.417000 1.00800 0 + 51861 TIP3 9199 TIP3 OH2 OT -0.834000 15.9994 0 + 51862 TIP3 9199 TIP3 H1 HT 0.417000 1.00800 0 + 51863 TIP3 9199 TIP3 H2 HT 0.417000 1.00800 0 + 51864 TIP3 9200 TIP3 OH2 OT -0.834000 15.9994 0 + 51865 TIP3 9200 TIP3 H1 HT 0.417000 1.00800 0 + 51866 TIP3 9200 TIP3 H2 HT 0.417000 1.00800 0 + 51867 TIP3 9201 TIP3 OH2 OT -0.834000 15.9994 0 + 51868 TIP3 9201 TIP3 H1 HT 0.417000 1.00800 0 + 51869 TIP3 9201 TIP3 H2 HT 0.417000 1.00800 0 + 51870 TIP3 9202 TIP3 OH2 OT -0.834000 15.9994 0 + 51871 TIP3 9202 TIP3 H1 HT 0.417000 1.00800 0 + 51872 TIP3 9202 TIP3 H2 HT 0.417000 1.00800 0 + 51873 TIP3 9203 TIP3 OH2 OT -0.834000 15.9994 0 + 51874 TIP3 9203 TIP3 H1 HT 0.417000 1.00800 0 + 51875 TIP3 9203 TIP3 H2 HT 0.417000 1.00800 0 + 51876 TIP3 9204 TIP3 OH2 OT -0.834000 15.9994 0 + 51877 TIP3 9204 TIP3 H1 HT 0.417000 1.00800 0 + 51878 TIP3 9204 TIP3 H2 HT 0.417000 1.00800 0 + 51879 TIP3 9205 TIP3 OH2 OT -0.834000 15.9994 0 + 51880 TIP3 9205 TIP3 H1 HT 0.417000 1.00800 0 + 51881 TIP3 9205 TIP3 H2 HT 0.417000 1.00800 0 + 51882 TIP3 9206 TIP3 OH2 OT -0.834000 15.9994 0 + 51883 TIP3 9206 TIP3 H1 HT 0.417000 1.00800 0 + 51884 TIP3 9206 TIP3 H2 HT 0.417000 1.00800 0 + 51885 TIP3 9207 TIP3 OH2 OT -0.834000 15.9994 0 + 51886 TIP3 9207 TIP3 H1 HT 0.417000 1.00800 0 + 51887 TIP3 9207 TIP3 H2 HT 0.417000 1.00800 0 + 51888 TIP3 9208 TIP3 OH2 OT -0.834000 15.9994 0 + 51889 TIP3 9208 TIP3 H1 HT 0.417000 1.00800 0 + 51890 TIP3 9208 TIP3 H2 HT 0.417000 1.00800 0 + 51891 TIP3 9209 TIP3 OH2 OT -0.834000 15.9994 0 + 51892 TIP3 9209 TIP3 H1 HT 0.417000 1.00800 0 + 51893 TIP3 9209 TIP3 H2 HT 0.417000 1.00800 0 + 51894 TIP3 9210 TIP3 OH2 OT -0.834000 15.9994 0 + 51895 TIP3 9210 TIP3 H1 HT 0.417000 1.00800 0 + 51896 TIP3 9210 TIP3 H2 HT 0.417000 1.00800 0 + 51897 TIP3 9211 TIP3 OH2 OT -0.834000 15.9994 0 + 51898 TIP3 9211 TIP3 H1 HT 0.417000 1.00800 0 + 51899 TIP3 9211 TIP3 H2 HT 0.417000 1.00800 0 + 51900 TIP3 9212 TIP3 OH2 OT -0.834000 15.9994 0 + 51901 TIP3 9212 TIP3 H1 HT 0.417000 1.00800 0 + 51902 TIP3 9212 TIP3 H2 HT 0.417000 1.00800 0 + 51903 TIP3 9213 TIP3 OH2 OT -0.834000 15.9994 0 + 51904 TIP3 9213 TIP3 H1 HT 0.417000 1.00800 0 + 51905 TIP3 9213 TIP3 H2 HT 0.417000 1.00800 0 + 51906 TIP3 9214 TIP3 OH2 OT -0.834000 15.9994 0 + 51907 TIP3 9214 TIP3 H1 HT 0.417000 1.00800 0 + 51908 TIP3 9214 TIP3 H2 HT 0.417000 1.00800 0 + 51909 TIP3 9215 TIP3 OH2 OT -0.834000 15.9994 0 + 51910 TIP3 9215 TIP3 H1 HT 0.417000 1.00800 0 + 51911 TIP3 9215 TIP3 H2 HT 0.417000 1.00800 0 + 51912 TIP3 9216 TIP3 OH2 OT -0.834000 15.9994 0 + 51913 TIP3 9216 TIP3 H1 HT 0.417000 1.00800 0 + 51914 TIP3 9216 TIP3 H2 HT 0.417000 1.00800 0 + 51915 TIP3 9217 TIP3 OH2 OT -0.834000 15.9994 0 + 51916 TIP3 9217 TIP3 H1 HT 0.417000 1.00800 0 + 51917 TIP3 9217 TIP3 H2 HT 0.417000 1.00800 0 + 51918 TIP3 9218 TIP3 OH2 OT -0.834000 15.9994 0 + 51919 TIP3 9218 TIP3 H1 HT 0.417000 1.00800 0 + 51920 TIP3 9218 TIP3 H2 HT 0.417000 1.00800 0 + 51921 TIP3 9219 TIP3 OH2 OT -0.834000 15.9994 0 + 51922 TIP3 9219 TIP3 H1 HT 0.417000 1.00800 0 + 51923 TIP3 9219 TIP3 H2 HT 0.417000 1.00800 0 + 51924 TIP3 9220 TIP3 OH2 OT -0.834000 15.9994 0 + 51925 TIP3 9220 TIP3 H1 HT 0.417000 1.00800 0 + 51926 TIP3 9220 TIP3 H2 HT 0.417000 1.00800 0 + 51927 TIP3 9221 TIP3 OH2 OT -0.834000 15.9994 0 + 51928 TIP3 9221 TIP3 H1 HT 0.417000 1.00800 0 + 51929 TIP3 9221 TIP3 H2 HT 0.417000 1.00800 0 + 51930 TIP3 9222 TIP3 OH2 OT -0.834000 15.9994 0 + 51931 TIP3 9222 TIP3 H1 HT 0.417000 1.00800 0 + 51932 TIP3 9222 TIP3 H2 HT 0.417000 1.00800 0 + 51933 TIP3 9223 TIP3 OH2 OT -0.834000 15.9994 0 + 51934 TIP3 9223 TIP3 H1 HT 0.417000 1.00800 0 + 51935 TIP3 9223 TIP3 H2 HT 0.417000 1.00800 0 + 51936 TIP3 9224 TIP3 OH2 OT -0.834000 15.9994 0 + 51937 TIP3 9224 TIP3 H1 HT 0.417000 1.00800 0 + 51938 TIP3 9224 TIP3 H2 HT 0.417000 1.00800 0 + 51939 TIP3 9225 TIP3 OH2 OT -0.834000 15.9994 0 + 51940 TIP3 9225 TIP3 H1 HT 0.417000 1.00800 0 + 51941 TIP3 9225 TIP3 H2 HT 0.417000 1.00800 0 + 51942 TIP3 9226 TIP3 OH2 OT -0.834000 15.9994 0 + 51943 TIP3 9226 TIP3 H1 HT 0.417000 1.00800 0 + 51944 TIP3 9226 TIP3 H2 HT 0.417000 1.00800 0 + 51945 TIP3 9227 TIP3 OH2 OT -0.834000 15.9994 0 + 51946 TIP3 9227 TIP3 H1 HT 0.417000 1.00800 0 + 51947 TIP3 9227 TIP3 H2 HT 0.417000 1.00800 0 + 51948 TIP3 9228 TIP3 OH2 OT -0.834000 15.9994 0 + 51949 TIP3 9228 TIP3 H1 HT 0.417000 1.00800 0 + 51950 TIP3 9228 TIP3 H2 HT 0.417000 1.00800 0 + 51951 TIP3 9229 TIP3 OH2 OT -0.834000 15.9994 0 + 51952 TIP3 9229 TIP3 H1 HT 0.417000 1.00800 0 + 51953 TIP3 9229 TIP3 H2 HT 0.417000 1.00800 0 + 51954 TIP3 9230 TIP3 OH2 OT -0.834000 15.9994 0 + 51955 TIP3 9230 TIP3 H1 HT 0.417000 1.00800 0 + 51956 TIP3 9230 TIP3 H2 HT 0.417000 1.00800 0 + 51957 TIP3 9231 TIP3 OH2 OT -0.834000 15.9994 0 + 51958 TIP3 9231 TIP3 H1 HT 0.417000 1.00800 0 + 51959 TIP3 9231 TIP3 H2 HT 0.417000 1.00800 0 + 51960 TIP3 9232 TIP3 OH2 OT -0.834000 15.9994 0 + 51961 TIP3 9232 TIP3 H1 HT 0.417000 1.00800 0 + 51962 TIP3 9232 TIP3 H2 HT 0.417000 1.00800 0 + 51963 TIP3 9233 TIP3 OH2 OT -0.834000 15.9994 0 + 51964 TIP3 9233 TIP3 H1 HT 0.417000 1.00800 0 + 51965 TIP3 9233 TIP3 H2 HT 0.417000 1.00800 0 + 51966 TIP3 9234 TIP3 OH2 OT -0.834000 15.9994 0 + 51967 TIP3 9234 TIP3 H1 HT 0.417000 1.00800 0 + 51968 TIP3 9234 TIP3 H2 HT 0.417000 1.00800 0 + 51969 TIP3 9235 TIP3 OH2 OT -0.834000 15.9994 0 + 51970 TIP3 9235 TIP3 H1 HT 0.417000 1.00800 0 + 51971 TIP3 9235 TIP3 H2 HT 0.417000 1.00800 0 + 51972 TIP3 9236 TIP3 OH2 OT -0.834000 15.9994 0 + 51973 TIP3 9236 TIP3 H1 HT 0.417000 1.00800 0 + 51974 TIP3 9236 TIP3 H2 HT 0.417000 1.00800 0 + 51975 TIP3 9237 TIP3 OH2 OT -0.834000 15.9994 0 + 51976 TIP3 9237 TIP3 H1 HT 0.417000 1.00800 0 + 51977 TIP3 9237 TIP3 H2 HT 0.417000 1.00800 0 + 51978 TIP3 9238 TIP3 OH2 OT -0.834000 15.9994 0 + 51979 TIP3 9238 TIP3 H1 HT 0.417000 1.00800 0 + 51980 TIP3 9238 TIP3 H2 HT 0.417000 1.00800 0 + 51981 TIP3 9239 TIP3 OH2 OT -0.834000 15.9994 0 + 51982 TIP3 9239 TIP3 H1 HT 0.417000 1.00800 0 + 51983 TIP3 9239 TIP3 H2 HT 0.417000 1.00800 0 + 51984 TIP3 9240 TIP3 OH2 OT -0.834000 15.9994 0 + 51985 TIP3 9240 TIP3 H1 HT 0.417000 1.00800 0 + 51986 TIP3 9240 TIP3 H2 HT 0.417000 1.00800 0 + 51987 TIP3 9241 TIP3 OH2 OT -0.834000 15.9994 0 + 51988 TIP3 9241 TIP3 H1 HT 0.417000 1.00800 0 + 51989 TIP3 9241 TIP3 H2 HT 0.417000 1.00800 0 + 51990 TIP3 9242 TIP3 OH2 OT -0.834000 15.9994 0 + 51991 TIP3 9242 TIP3 H1 HT 0.417000 1.00800 0 + 51992 TIP3 9242 TIP3 H2 HT 0.417000 1.00800 0 + 51993 TIP3 9243 TIP3 OH2 OT -0.834000 15.9994 0 + 51994 TIP3 9243 TIP3 H1 HT 0.417000 1.00800 0 + 51995 TIP3 9243 TIP3 H2 HT 0.417000 1.00800 0 + 51996 TIP3 9244 TIP3 OH2 OT -0.834000 15.9994 0 + 51997 TIP3 9244 TIP3 H1 HT 0.417000 1.00800 0 + 51998 TIP3 9244 TIP3 H2 HT 0.417000 1.00800 0 + 51999 TIP3 9245 TIP3 OH2 OT -0.834000 15.9994 0 + 52000 TIP3 9245 TIP3 H1 HT 0.417000 1.00800 0 + 52001 TIP3 9245 TIP3 H2 HT 0.417000 1.00800 0 + 52002 TIP3 9246 TIP3 OH2 OT -0.834000 15.9994 0 + 52003 TIP3 9246 TIP3 H1 HT 0.417000 1.00800 0 + 52004 TIP3 9246 TIP3 H2 HT 0.417000 1.00800 0 + 52005 TIP3 9247 TIP3 OH2 OT -0.834000 15.9994 0 + 52006 TIP3 9247 TIP3 H1 HT 0.417000 1.00800 0 + 52007 TIP3 9247 TIP3 H2 HT 0.417000 1.00800 0 + 52008 TIP3 9248 TIP3 OH2 OT -0.834000 15.9994 0 + 52009 TIP3 9248 TIP3 H1 HT 0.417000 1.00800 0 + 52010 TIP3 9248 TIP3 H2 HT 0.417000 1.00800 0 + 52011 TIP3 9249 TIP3 OH2 OT -0.834000 15.9994 0 + 52012 TIP3 9249 TIP3 H1 HT 0.417000 1.00800 0 + 52013 TIP3 9249 TIP3 H2 HT 0.417000 1.00800 0 + 52014 TIP3 9250 TIP3 OH2 OT -0.834000 15.9994 0 + 52015 TIP3 9250 TIP3 H1 HT 0.417000 1.00800 0 + 52016 TIP3 9250 TIP3 H2 HT 0.417000 1.00800 0 + 52017 TIP3 9251 TIP3 OH2 OT -0.834000 15.9994 0 + 52018 TIP3 9251 TIP3 H1 HT 0.417000 1.00800 0 + 52019 TIP3 9251 TIP3 H2 HT 0.417000 1.00800 0 + 52020 TIP3 9252 TIP3 OH2 OT -0.834000 15.9994 0 + 52021 TIP3 9252 TIP3 H1 HT 0.417000 1.00800 0 + 52022 TIP3 9252 TIP3 H2 HT 0.417000 1.00800 0 + 52023 TIP3 9253 TIP3 OH2 OT -0.834000 15.9994 0 + 52024 TIP3 9253 TIP3 H1 HT 0.417000 1.00800 0 + 52025 TIP3 9253 TIP3 H2 HT 0.417000 1.00800 0 + 52026 TIP3 9254 TIP3 OH2 OT -0.834000 15.9994 0 + 52027 TIP3 9254 TIP3 H1 HT 0.417000 1.00800 0 + 52028 TIP3 9254 TIP3 H2 HT 0.417000 1.00800 0 + 52029 TIP3 9255 TIP3 OH2 OT -0.834000 15.9994 0 + 52030 TIP3 9255 TIP3 H1 HT 0.417000 1.00800 0 + 52031 TIP3 9255 TIP3 H2 HT 0.417000 1.00800 0 + 52032 TIP3 9256 TIP3 OH2 OT -0.834000 15.9994 0 + 52033 TIP3 9256 TIP3 H1 HT 0.417000 1.00800 0 + 52034 TIP3 9256 TIP3 H2 HT 0.417000 1.00800 0 + 52035 TIP3 9257 TIP3 OH2 OT -0.834000 15.9994 0 + 52036 TIP3 9257 TIP3 H1 HT 0.417000 1.00800 0 + 52037 TIP3 9257 TIP3 H2 HT 0.417000 1.00800 0 + 52038 TIP3 9258 TIP3 OH2 OT -0.834000 15.9994 0 + 52039 TIP3 9258 TIP3 H1 HT 0.417000 1.00800 0 + 52040 TIP3 9258 TIP3 H2 HT 0.417000 1.00800 0 + 52041 TIP3 9259 TIP3 OH2 OT -0.834000 15.9994 0 + 52042 TIP3 9259 TIP3 H1 HT 0.417000 1.00800 0 + 52043 TIP3 9259 TIP3 H2 HT 0.417000 1.00800 0 + 52044 TIP3 9260 TIP3 OH2 OT -0.834000 15.9994 0 + 52045 TIP3 9260 TIP3 H1 HT 0.417000 1.00800 0 + 52046 TIP3 9260 TIP3 H2 HT 0.417000 1.00800 0 + 52047 TIP3 9261 TIP3 OH2 OT -0.834000 15.9994 0 + 52048 TIP3 9261 TIP3 H1 HT 0.417000 1.00800 0 + 52049 TIP3 9261 TIP3 H2 HT 0.417000 1.00800 0 + 52050 TIP3 9262 TIP3 OH2 OT -0.834000 15.9994 0 + 52051 TIP3 9262 TIP3 H1 HT 0.417000 1.00800 0 + 52052 TIP3 9262 TIP3 H2 HT 0.417000 1.00800 0 + 52053 TIP3 9263 TIP3 OH2 OT -0.834000 15.9994 0 + 52054 TIP3 9263 TIP3 H1 HT 0.417000 1.00800 0 + 52055 TIP3 9263 TIP3 H2 HT 0.417000 1.00800 0 + 52056 TIP3 9264 TIP3 OH2 OT -0.834000 15.9994 0 + 52057 TIP3 9264 TIP3 H1 HT 0.417000 1.00800 0 + 52058 TIP3 9264 TIP3 H2 HT 0.417000 1.00800 0 + 52059 TIP3 9265 TIP3 OH2 OT -0.834000 15.9994 0 + 52060 TIP3 9265 TIP3 H1 HT 0.417000 1.00800 0 + 52061 TIP3 9265 TIP3 H2 HT 0.417000 1.00800 0 + 52062 TIP3 9266 TIP3 OH2 OT -0.834000 15.9994 0 + 52063 TIP3 9266 TIP3 H1 HT 0.417000 1.00800 0 + 52064 TIP3 9266 TIP3 H2 HT 0.417000 1.00800 0 + 52065 TIP3 9267 TIP3 OH2 OT -0.834000 15.9994 0 + 52066 TIP3 9267 TIP3 H1 HT 0.417000 1.00800 0 + 52067 TIP3 9267 TIP3 H2 HT 0.417000 1.00800 0 + 52068 TIP3 9268 TIP3 OH2 OT -0.834000 15.9994 0 + 52069 TIP3 9268 TIP3 H1 HT 0.417000 1.00800 0 + 52070 TIP3 9268 TIP3 H2 HT 0.417000 1.00800 0 + 52071 TIP3 9269 TIP3 OH2 OT -0.834000 15.9994 0 + 52072 TIP3 9269 TIP3 H1 HT 0.417000 1.00800 0 + 52073 TIP3 9269 TIP3 H2 HT 0.417000 1.00800 0 + 52074 TIP3 9270 TIP3 OH2 OT -0.834000 15.9994 0 + 52075 TIP3 9270 TIP3 H1 HT 0.417000 1.00800 0 + 52076 TIP3 9270 TIP3 H2 HT 0.417000 1.00800 0 + 52077 TIP3 9271 TIP3 OH2 OT -0.834000 15.9994 0 + 52078 TIP3 9271 TIP3 H1 HT 0.417000 1.00800 0 + 52079 TIP3 9271 TIP3 H2 HT 0.417000 1.00800 0 + 52080 TIP3 9272 TIP3 OH2 OT -0.834000 15.9994 0 + 52081 TIP3 9272 TIP3 H1 HT 0.417000 1.00800 0 + 52082 TIP3 9272 TIP3 H2 HT 0.417000 1.00800 0 + 52083 TIP3 9273 TIP3 OH2 OT -0.834000 15.9994 0 + 52084 TIP3 9273 TIP3 H1 HT 0.417000 1.00800 0 + 52085 TIP3 9273 TIP3 H2 HT 0.417000 1.00800 0 + 52086 TIP3 9274 TIP3 OH2 OT -0.834000 15.9994 0 + 52087 TIP3 9274 TIP3 H1 HT 0.417000 1.00800 0 + 52088 TIP3 9274 TIP3 H2 HT 0.417000 1.00800 0 + 52089 TIP3 9275 TIP3 OH2 OT -0.834000 15.9994 0 + 52090 TIP3 9275 TIP3 H1 HT 0.417000 1.00800 0 + 52091 TIP3 9275 TIP3 H2 HT 0.417000 1.00800 0 + 52092 TIP3 9276 TIP3 OH2 OT -0.834000 15.9994 0 + 52093 TIP3 9276 TIP3 H1 HT 0.417000 1.00800 0 + 52094 TIP3 9276 TIP3 H2 HT 0.417000 1.00800 0 + 52095 TIP3 9277 TIP3 OH2 OT -0.834000 15.9994 0 + 52096 TIP3 9277 TIP3 H1 HT 0.417000 1.00800 0 + 52097 TIP3 9277 TIP3 H2 HT 0.417000 1.00800 0 + 52098 TIP3 9278 TIP3 OH2 OT -0.834000 15.9994 0 + 52099 TIP3 9278 TIP3 H1 HT 0.417000 1.00800 0 + 52100 TIP3 9278 TIP3 H2 HT 0.417000 1.00800 0 + 52101 TIP3 9279 TIP3 OH2 OT -0.834000 15.9994 0 + 52102 TIP3 9279 TIP3 H1 HT 0.417000 1.00800 0 + 52103 TIP3 9279 TIP3 H2 HT 0.417000 1.00800 0 + 52104 TIP3 9280 TIP3 OH2 OT -0.834000 15.9994 0 + 52105 TIP3 9280 TIP3 H1 HT 0.417000 1.00800 0 + 52106 TIP3 9280 TIP3 H2 HT 0.417000 1.00800 0 + 52107 TIP3 9281 TIP3 OH2 OT -0.834000 15.9994 0 + 52108 TIP3 9281 TIP3 H1 HT 0.417000 1.00800 0 + 52109 TIP3 9281 TIP3 H2 HT 0.417000 1.00800 0 + 52110 TIP3 9282 TIP3 OH2 OT -0.834000 15.9994 0 + 52111 TIP3 9282 TIP3 H1 HT 0.417000 1.00800 0 + 52112 TIP3 9282 TIP3 H2 HT 0.417000 1.00800 0 + 52113 TIP3 9283 TIP3 OH2 OT -0.834000 15.9994 0 + 52114 TIP3 9283 TIP3 H1 HT 0.417000 1.00800 0 + 52115 TIP3 9283 TIP3 H2 HT 0.417000 1.00800 0 + 52116 TIP3 9284 TIP3 OH2 OT -0.834000 15.9994 0 + 52117 TIP3 9284 TIP3 H1 HT 0.417000 1.00800 0 + 52118 TIP3 9284 TIP3 H2 HT 0.417000 1.00800 0 + 52119 TIP3 9285 TIP3 OH2 OT -0.834000 15.9994 0 + 52120 TIP3 9285 TIP3 H1 HT 0.417000 1.00800 0 + 52121 TIP3 9285 TIP3 H2 HT 0.417000 1.00800 0 + 52122 TIP3 9286 TIP3 OH2 OT -0.834000 15.9994 0 + 52123 TIP3 9286 TIP3 H1 HT 0.417000 1.00800 0 + 52124 TIP3 9286 TIP3 H2 HT 0.417000 1.00800 0 + 52125 TIP3 9287 TIP3 OH2 OT -0.834000 15.9994 0 + 52126 TIP3 9287 TIP3 H1 HT 0.417000 1.00800 0 + 52127 TIP3 9287 TIP3 H2 HT 0.417000 1.00800 0 + 52128 TIP3 9288 TIP3 OH2 OT -0.834000 15.9994 0 + 52129 TIP3 9288 TIP3 H1 HT 0.417000 1.00800 0 + 52130 TIP3 9288 TIP3 H2 HT 0.417000 1.00800 0 + 52131 TIP3 9289 TIP3 OH2 OT -0.834000 15.9994 0 + 52132 TIP3 9289 TIP3 H1 HT 0.417000 1.00800 0 + 52133 TIP3 9289 TIP3 H2 HT 0.417000 1.00800 0 + 52134 TIP3 9290 TIP3 OH2 OT -0.834000 15.9994 0 + 52135 TIP3 9290 TIP3 H1 HT 0.417000 1.00800 0 + 52136 TIP3 9290 TIP3 H2 HT 0.417000 1.00800 0 + 52137 TIP3 9291 TIP3 OH2 OT -0.834000 15.9994 0 + 52138 TIP3 9291 TIP3 H1 HT 0.417000 1.00800 0 + 52139 TIP3 9291 TIP3 H2 HT 0.417000 1.00800 0 + 52140 TIP3 9292 TIP3 OH2 OT -0.834000 15.9994 0 + 52141 TIP3 9292 TIP3 H1 HT 0.417000 1.00800 0 + 52142 TIP3 9292 TIP3 H2 HT 0.417000 1.00800 0 + 52143 TIP3 9293 TIP3 OH2 OT -0.834000 15.9994 0 + 52144 TIP3 9293 TIP3 H1 HT 0.417000 1.00800 0 + 52145 TIP3 9293 TIP3 H2 HT 0.417000 1.00800 0 + 52146 TIP3 9294 TIP3 OH2 OT -0.834000 15.9994 0 + 52147 TIP3 9294 TIP3 H1 HT 0.417000 1.00800 0 + 52148 TIP3 9294 TIP3 H2 HT 0.417000 1.00800 0 + 52149 TIP3 9295 TIP3 OH2 OT -0.834000 15.9994 0 + 52150 TIP3 9295 TIP3 H1 HT 0.417000 1.00800 0 + 52151 TIP3 9295 TIP3 H2 HT 0.417000 1.00800 0 + 52152 TIP3 9296 TIP3 OH2 OT -0.834000 15.9994 0 + 52153 TIP3 9296 TIP3 H1 HT 0.417000 1.00800 0 + 52154 TIP3 9296 TIP3 H2 HT 0.417000 1.00800 0 + 52155 TIP3 9297 TIP3 OH2 OT -0.834000 15.9994 0 + 52156 TIP3 9297 TIP3 H1 HT 0.417000 1.00800 0 + 52157 TIP3 9297 TIP3 H2 HT 0.417000 1.00800 0 + 52158 TIP3 9298 TIP3 OH2 OT -0.834000 15.9994 0 + 52159 TIP3 9298 TIP3 H1 HT 0.417000 1.00800 0 + 52160 TIP3 9298 TIP3 H2 HT 0.417000 1.00800 0 + 52161 TIP3 9299 TIP3 OH2 OT -0.834000 15.9994 0 + 52162 TIP3 9299 TIP3 H1 HT 0.417000 1.00800 0 + 52163 TIP3 9299 TIP3 H2 HT 0.417000 1.00800 0 + 52164 TIP3 9300 TIP3 OH2 OT -0.834000 15.9994 0 + 52165 TIP3 9300 TIP3 H1 HT 0.417000 1.00800 0 + 52166 TIP3 9300 TIP3 H2 HT 0.417000 1.00800 0 + 52167 TIP3 9301 TIP3 OH2 OT -0.834000 15.9994 0 + 52168 TIP3 9301 TIP3 H1 HT 0.417000 1.00800 0 + 52169 TIP3 9301 TIP3 H2 HT 0.417000 1.00800 0 + 52170 TIP3 9302 TIP3 OH2 OT -0.834000 15.9994 0 + 52171 TIP3 9302 TIP3 H1 HT 0.417000 1.00800 0 + 52172 TIP3 9302 TIP3 H2 HT 0.417000 1.00800 0 + 52173 TIP3 9303 TIP3 OH2 OT -0.834000 15.9994 0 + 52174 TIP3 9303 TIP3 H1 HT 0.417000 1.00800 0 + 52175 TIP3 9303 TIP3 H2 HT 0.417000 1.00800 0 + 52176 TIP3 9304 TIP3 OH2 OT -0.834000 15.9994 0 + 52177 TIP3 9304 TIP3 H1 HT 0.417000 1.00800 0 + 52178 TIP3 9304 TIP3 H2 HT 0.417000 1.00800 0 + 52179 TIP3 9305 TIP3 OH2 OT -0.834000 15.9994 0 + 52180 TIP3 9305 TIP3 H1 HT 0.417000 1.00800 0 + 52181 TIP3 9305 TIP3 H2 HT 0.417000 1.00800 0 + 52182 TIP3 9306 TIP3 OH2 OT -0.834000 15.9994 0 + 52183 TIP3 9306 TIP3 H1 HT 0.417000 1.00800 0 + 52184 TIP3 9306 TIP3 H2 HT 0.417000 1.00800 0 + 52185 TIP3 9307 TIP3 OH2 OT -0.834000 15.9994 0 + 52186 TIP3 9307 TIP3 H1 HT 0.417000 1.00800 0 + 52187 TIP3 9307 TIP3 H2 HT 0.417000 1.00800 0 + 52188 TIP3 9308 TIP3 OH2 OT -0.834000 15.9994 0 + 52189 TIP3 9308 TIP3 H1 HT 0.417000 1.00800 0 + 52190 TIP3 9308 TIP3 H2 HT 0.417000 1.00800 0 + 52191 TIP3 9309 TIP3 OH2 OT -0.834000 15.9994 0 + 52192 TIP3 9309 TIP3 H1 HT 0.417000 1.00800 0 + 52193 TIP3 9309 TIP3 H2 HT 0.417000 1.00800 0 + 52194 TIP3 9310 TIP3 OH2 OT -0.834000 15.9994 0 + 52195 TIP3 9310 TIP3 H1 HT 0.417000 1.00800 0 + 52196 TIP3 9310 TIP3 H2 HT 0.417000 1.00800 0 + 52197 TIP3 9311 TIP3 OH2 OT -0.834000 15.9994 0 + 52198 TIP3 9311 TIP3 H1 HT 0.417000 1.00800 0 + 52199 TIP3 9311 TIP3 H2 HT 0.417000 1.00800 0 + 52200 TIP3 9312 TIP3 OH2 OT -0.834000 15.9994 0 + 52201 TIP3 9312 TIP3 H1 HT 0.417000 1.00800 0 + 52202 TIP3 9312 TIP3 H2 HT 0.417000 1.00800 0 + 52203 TIP3 9313 TIP3 OH2 OT -0.834000 15.9994 0 + 52204 TIP3 9313 TIP3 H1 HT 0.417000 1.00800 0 + 52205 TIP3 9313 TIP3 H2 HT 0.417000 1.00800 0 + 52206 TIP3 9314 TIP3 OH2 OT -0.834000 15.9994 0 + 52207 TIP3 9314 TIP3 H1 HT 0.417000 1.00800 0 + 52208 TIP3 9314 TIP3 H2 HT 0.417000 1.00800 0 + 52209 TIP3 9315 TIP3 OH2 OT -0.834000 15.9994 0 + 52210 TIP3 9315 TIP3 H1 HT 0.417000 1.00800 0 + 52211 TIP3 9315 TIP3 H2 HT 0.417000 1.00800 0 + 52212 TIP3 9316 TIP3 OH2 OT -0.834000 15.9994 0 + 52213 TIP3 9316 TIP3 H1 HT 0.417000 1.00800 0 + 52214 TIP3 9316 TIP3 H2 HT 0.417000 1.00800 0 + 52215 TIP3 9317 TIP3 OH2 OT -0.834000 15.9994 0 + 52216 TIP3 9317 TIP3 H1 HT 0.417000 1.00800 0 + 52217 TIP3 9317 TIP3 H2 HT 0.417000 1.00800 0 + 52218 TIP3 9318 TIP3 OH2 OT -0.834000 15.9994 0 + 52219 TIP3 9318 TIP3 H1 HT 0.417000 1.00800 0 + 52220 TIP3 9318 TIP3 H2 HT 0.417000 1.00800 0 + 52221 TIP3 9319 TIP3 OH2 OT -0.834000 15.9994 0 + 52222 TIP3 9319 TIP3 H1 HT 0.417000 1.00800 0 + 52223 TIP3 9319 TIP3 H2 HT 0.417000 1.00800 0 + 52224 TIP3 9320 TIP3 OH2 OT -0.834000 15.9994 0 + 52225 TIP3 9320 TIP3 H1 HT 0.417000 1.00800 0 + 52226 TIP3 9320 TIP3 H2 HT 0.417000 1.00800 0 + 52227 TIP3 9321 TIP3 OH2 OT -0.834000 15.9994 0 + 52228 TIP3 9321 TIP3 H1 HT 0.417000 1.00800 0 + 52229 TIP3 9321 TIP3 H2 HT 0.417000 1.00800 0 + 52230 TIP3 9322 TIP3 OH2 OT -0.834000 15.9994 0 + 52231 TIP3 9322 TIP3 H1 HT 0.417000 1.00800 0 + 52232 TIP3 9322 TIP3 H2 HT 0.417000 1.00800 0 + 52233 TIP3 9323 TIP3 OH2 OT -0.834000 15.9994 0 + 52234 TIP3 9323 TIP3 H1 HT 0.417000 1.00800 0 + 52235 TIP3 9323 TIP3 H2 HT 0.417000 1.00800 0 + 52236 TIP3 9324 TIP3 OH2 OT -0.834000 15.9994 0 + 52237 TIP3 9324 TIP3 H1 HT 0.417000 1.00800 0 + 52238 TIP3 9324 TIP3 H2 HT 0.417000 1.00800 0 + 52239 TIP3 9325 TIP3 OH2 OT -0.834000 15.9994 0 + 52240 TIP3 9325 TIP3 H1 HT 0.417000 1.00800 0 + 52241 TIP3 9325 TIP3 H2 HT 0.417000 1.00800 0 + 52242 TIP3 9326 TIP3 OH2 OT -0.834000 15.9994 0 + 52243 TIP3 9326 TIP3 H1 HT 0.417000 1.00800 0 + 52244 TIP3 9326 TIP3 H2 HT 0.417000 1.00800 0 + 52245 TIP3 9327 TIP3 OH2 OT -0.834000 15.9994 0 + 52246 TIP3 9327 TIP3 H1 HT 0.417000 1.00800 0 + 52247 TIP3 9327 TIP3 H2 HT 0.417000 1.00800 0 + 52248 TIP3 9328 TIP3 OH2 OT -0.834000 15.9994 0 + 52249 TIP3 9328 TIP3 H1 HT 0.417000 1.00800 0 + 52250 TIP3 9328 TIP3 H2 HT 0.417000 1.00800 0 + 52251 TIP3 9329 TIP3 OH2 OT -0.834000 15.9994 0 + 52252 TIP3 9329 TIP3 H1 HT 0.417000 1.00800 0 + 52253 TIP3 9329 TIP3 H2 HT 0.417000 1.00800 0 + 52254 TIP3 9330 TIP3 OH2 OT -0.834000 15.9994 0 + 52255 TIP3 9330 TIP3 H1 HT 0.417000 1.00800 0 + 52256 TIP3 9330 TIP3 H2 HT 0.417000 1.00800 0 + 52257 TIP3 9331 TIP3 OH2 OT -0.834000 15.9994 0 + 52258 TIP3 9331 TIP3 H1 HT 0.417000 1.00800 0 + 52259 TIP3 9331 TIP3 H2 HT 0.417000 1.00800 0 + 52260 TIP3 9332 TIP3 OH2 OT -0.834000 15.9994 0 + 52261 TIP3 9332 TIP3 H1 HT 0.417000 1.00800 0 + 52262 TIP3 9332 TIP3 H2 HT 0.417000 1.00800 0 + 52263 TIP3 9333 TIP3 OH2 OT -0.834000 15.9994 0 + 52264 TIP3 9333 TIP3 H1 HT 0.417000 1.00800 0 + 52265 TIP3 9333 TIP3 H2 HT 0.417000 1.00800 0 + 52266 TIP3 9334 TIP3 OH2 OT -0.834000 15.9994 0 + 52267 TIP3 9334 TIP3 H1 HT 0.417000 1.00800 0 + 52268 TIP3 9334 TIP3 H2 HT 0.417000 1.00800 0 + 52269 TIP3 9335 TIP3 OH2 OT -0.834000 15.9994 0 + 52270 TIP3 9335 TIP3 H1 HT 0.417000 1.00800 0 + 52271 TIP3 9335 TIP3 H2 HT 0.417000 1.00800 0 + 52272 TIP3 9336 TIP3 OH2 OT -0.834000 15.9994 0 + 52273 TIP3 9336 TIP3 H1 HT 0.417000 1.00800 0 + 52274 TIP3 9336 TIP3 H2 HT 0.417000 1.00800 0 + 52275 TIP3 9337 TIP3 OH2 OT -0.834000 15.9994 0 + 52276 TIP3 9337 TIP3 H1 HT 0.417000 1.00800 0 + 52277 TIP3 9337 TIP3 H2 HT 0.417000 1.00800 0 + 52278 TIP3 9338 TIP3 OH2 OT -0.834000 15.9994 0 + 52279 TIP3 9338 TIP3 H1 HT 0.417000 1.00800 0 + 52280 TIP3 9338 TIP3 H2 HT 0.417000 1.00800 0 + 52281 TIP3 9339 TIP3 OH2 OT -0.834000 15.9994 0 + 52282 TIP3 9339 TIP3 H1 HT 0.417000 1.00800 0 + 52283 TIP3 9339 TIP3 H2 HT 0.417000 1.00800 0 + 52284 TIP3 9340 TIP3 OH2 OT -0.834000 15.9994 0 + 52285 TIP3 9340 TIP3 H1 HT 0.417000 1.00800 0 + 52286 TIP3 9340 TIP3 H2 HT 0.417000 1.00800 0 + 52287 TIP3 9341 TIP3 OH2 OT -0.834000 15.9994 0 + 52288 TIP3 9341 TIP3 H1 HT 0.417000 1.00800 0 + 52289 TIP3 9341 TIP3 H2 HT 0.417000 1.00800 0 + 52290 TIP3 9342 TIP3 OH2 OT -0.834000 15.9994 0 + 52291 TIP3 9342 TIP3 H1 HT 0.417000 1.00800 0 + 52292 TIP3 9342 TIP3 H2 HT 0.417000 1.00800 0 + 52293 TIP3 9343 TIP3 OH2 OT -0.834000 15.9994 0 + 52294 TIP3 9343 TIP3 H1 HT 0.417000 1.00800 0 + 52295 TIP3 9343 TIP3 H2 HT 0.417000 1.00800 0 + 52296 TIP3 9344 TIP3 OH2 OT -0.834000 15.9994 0 + 52297 TIP3 9344 TIP3 H1 HT 0.417000 1.00800 0 + 52298 TIP3 9344 TIP3 H2 HT 0.417000 1.00800 0 + 52299 TIP3 9345 TIP3 OH2 OT -0.834000 15.9994 0 + 52300 TIP3 9345 TIP3 H1 HT 0.417000 1.00800 0 + 52301 TIP3 9345 TIP3 H2 HT 0.417000 1.00800 0 + 52302 TIP3 9346 TIP3 OH2 OT -0.834000 15.9994 0 + 52303 TIP3 9346 TIP3 H1 HT 0.417000 1.00800 0 + 52304 TIP3 9346 TIP3 H2 HT 0.417000 1.00800 0 + 52305 TIP3 9347 TIP3 OH2 OT -0.834000 15.9994 0 + 52306 TIP3 9347 TIP3 H1 HT 0.417000 1.00800 0 + 52307 TIP3 9347 TIP3 H2 HT 0.417000 1.00800 0 + 52308 TIP3 9348 TIP3 OH2 OT -0.834000 15.9994 0 + 52309 TIP3 9348 TIP3 H1 HT 0.417000 1.00800 0 + 52310 TIP3 9348 TIP3 H2 HT 0.417000 1.00800 0 + 52311 TIP3 9349 TIP3 OH2 OT -0.834000 15.9994 0 + 52312 TIP3 9349 TIP3 H1 HT 0.417000 1.00800 0 + 52313 TIP3 9349 TIP3 H2 HT 0.417000 1.00800 0 + 52314 TIP3 9350 TIP3 OH2 OT -0.834000 15.9994 0 + 52315 TIP3 9350 TIP3 H1 HT 0.417000 1.00800 0 + 52316 TIP3 9350 TIP3 H2 HT 0.417000 1.00800 0 + 52317 TIP3 9351 TIP3 OH2 OT -0.834000 15.9994 0 + 52318 TIP3 9351 TIP3 H1 HT 0.417000 1.00800 0 + 52319 TIP3 9351 TIP3 H2 HT 0.417000 1.00800 0 + 52320 TIP3 9352 TIP3 OH2 OT -0.834000 15.9994 0 + 52321 TIP3 9352 TIP3 H1 HT 0.417000 1.00800 0 + 52322 TIP3 9352 TIP3 H2 HT 0.417000 1.00800 0 + 52323 TIP3 9353 TIP3 OH2 OT -0.834000 15.9994 0 + 52324 TIP3 9353 TIP3 H1 HT 0.417000 1.00800 0 + 52325 TIP3 9353 TIP3 H2 HT 0.417000 1.00800 0 + 52326 TIP3 9354 TIP3 OH2 OT -0.834000 15.9994 0 + 52327 TIP3 9354 TIP3 H1 HT 0.417000 1.00800 0 + 52328 TIP3 9354 TIP3 H2 HT 0.417000 1.00800 0 + 52329 TIP3 9355 TIP3 OH2 OT -0.834000 15.9994 0 + 52330 TIP3 9355 TIP3 H1 HT 0.417000 1.00800 0 + 52331 TIP3 9355 TIP3 H2 HT 0.417000 1.00800 0 + 52332 TIP3 9356 TIP3 OH2 OT -0.834000 15.9994 0 + 52333 TIP3 9356 TIP3 H1 HT 0.417000 1.00800 0 + 52334 TIP3 9356 TIP3 H2 HT 0.417000 1.00800 0 + 52335 TIP3 9357 TIP3 OH2 OT -0.834000 15.9994 0 + 52336 TIP3 9357 TIP3 H1 HT 0.417000 1.00800 0 + 52337 TIP3 9357 TIP3 H2 HT 0.417000 1.00800 0 + 52338 TIP3 9358 TIP3 OH2 OT -0.834000 15.9994 0 + 52339 TIP3 9358 TIP3 H1 HT 0.417000 1.00800 0 + 52340 TIP3 9358 TIP3 H2 HT 0.417000 1.00800 0 + 52341 TIP3 9359 TIP3 OH2 OT -0.834000 15.9994 0 + 52342 TIP3 9359 TIP3 H1 HT 0.417000 1.00800 0 + 52343 TIP3 9359 TIP3 H2 HT 0.417000 1.00800 0 + 52344 TIP3 9360 TIP3 OH2 OT -0.834000 15.9994 0 + 52345 TIP3 9360 TIP3 H1 HT 0.417000 1.00800 0 + 52346 TIP3 9360 TIP3 H2 HT 0.417000 1.00800 0 + 52347 TIP3 9361 TIP3 OH2 OT -0.834000 15.9994 0 + 52348 TIP3 9361 TIP3 H1 HT 0.417000 1.00800 0 + 52349 TIP3 9361 TIP3 H2 HT 0.417000 1.00800 0 + 52350 TIP3 9362 TIP3 OH2 OT -0.834000 15.9994 0 + 52351 TIP3 9362 TIP3 H1 HT 0.417000 1.00800 0 + 52352 TIP3 9362 TIP3 H2 HT 0.417000 1.00800 0 + 52353 TIP3 9363 TIP3 OH2 OT -0.834000 15.9994 0 + 52354 TIP3 9363 TIP3 H1 HT 0.417000 1.00800 0 + 52355 TIP3 9363 TIP3 H2 HT 0.417000 1.00800 0 + 52356 TIP3 9364 TIP3 OH2 OT -0.834000 15.9994 0 + 52357 TIP3 9364 TIP3 H1 HT 0.417000 1.00800 0 + 52358 TIP3 9364 TIP3 H2 HT 0.417000 1.00800 0 + 52359 TIP3 9365 TIP3 OH2 OT -0.834000 15.9994 0 + 52360 TIP3 9365 TIP3 H1 HT 0.417000 1.00800 0 + 52361 TIP3 9365 TIP3 H2 HT 0.417000 1.00800 0 + 52362 TIP3 9366 TIP3 OH2 OT -0.834000 15.9994 0 + 52363 TIP3 9366 TIP3 H1 HT 0.417000 1.00800 0 + 52364 TIP3 9366 TIP3 H2 HT 0.417000 1.00800 0 + 52365 TIP3 9367 TIP3 OH2 OT -0.834000 15.9994 0 + 52366 TIP3 9367 TIP3 H1 HT 0.417000 1.00800 0 + 52367 TIP3 9367 TIP3 H2 HT 0.417000 1.00800 0 + 52368 TIP3 9368 TIP3 OH2 OT -0.834000 15.9994 0 + 52369 TIP3 9368 TIP3 H1 HT 0.417000 1.00800 0 + 52370 TIP3 9368 TIP3 H2 HT 0.417000 1.00800 0 + 52371 TIP3 9369 TIP3 OH2 OT -0.834000 15.9994 0 + 52372 TIP3 9369 TIP3 H1 HT 0.417000 1.00800 0 + 52373 TIP3 9369 TIP3 H2 HT 0.417000 1.00800 0 + 52374 TIP3 9370 TIP3 OH2 OT -0.834000 15.9994 0 + 52375 TIP3 9370 TIP3 H1 HT 0.417000 1.00800 0 + 52376 TIP3 9370 TIP3 H2 HT 0.417000 1.00800 0 + 52377 TIP3 9371 TIP3 OH2 OT -0.834000 15.9994 0 + 52378 TIP3 9371 TIP3 H1 HT 0.417000 1.00800 0 + 52379 TIP3 9371 TIP3 H2 HT 0.417000 1.00800 0 + 52380 TIP3 9372 TIP3 OH2 OT -0.834000 15.9994 0 + 52381 TIP3 9372 TIP3 H1 HT 0.417000 1.00800 0 + 52382 TIP3 9372 TIP3 H2 HT 0.417000 1.00800 0 + 52383 TIP3 9373 TIP3 OH2 OT -0.834000 15.9994 0 + 52384 TIP3 9373 TIP3 H1 HT 0.417000 1.00800 0 + 52385 TIP3 9373 TIP3 H2 HT 0.417000 1.00800 0 + 52386 TIP3 9374 TIP3 OH2 OT -0.834000 15.9994 0 + 52387 TIP3 9374 TIP3 H1 HT 0.417000 1.00800 0 + 52388 TIP3 9374 TIP3 H2 HT 0.417000 1.00800 0 + 52389 TIP3 9375 TIP3 OH2 OT -0.834000 15.9994 0 + 52390 TIP3 9375 TIP3 H1 HT 0.417000 1.00800 0 + 52391 TIP3 9375 TIP3 H2 HT 0.417000 1.00800 0 + 52392 TIP3 9376 TIP3 OH2 OT -0.834000 15.9994 0 + 52393 TIP3 9376 TIP3 H1 HT 0.417000 1.00800 0 + 52394 TIP3 9376 TIP3 H2 HT 0.417000 1.00800 0 + 52395 TIP3 9377 TIP3 OH2 OT -0.834000 15.9994 0 + 52396 TIP3 9377 TIP3 H1 HT 0.417000 1.00800 0 + 52397 TIP3 9377 TIP3 H2 HT 0.417000 1.00800 0 + 52398 TIP3 9378 TIP3 OH2 OT -0.834000 15.9994 0 + 52399 TIP3 9378 TIP3 H1 HT 0.417000 1.00800 0 + 52400 TIP3 9378 TIP3 H2 HT 0.417000 1.00800 0 + 52401 TIP3 9379 TIP3 OH2 OT -0.834000 15.9994 0 + 52402 TIP3 9379 TIP3 H1 HT 0.417000 1.00800 0 + 52403 TIP3 9379 TIP3 H2 HT 0.417000 1.00800 0 + 52404 TIP3 9380 TIP3 OH2 OT -0.834000 15.9994 0 + 52405 TIP3 9380 TIP3 H1 HT 0.417000 1.00800 0 + 52406 TIP3 9380 TIP3 H2 HT 0.417000 1.00800 0 + 52407 TIP3 9381 TIP3 OH2 OT -0.834000 15.9994 0 + 52408 TIP3 9381 TIP3 H1 HT 0.417000 1.00800 0 + 52409 TIP3 9381 TIP3 H2 HT 0.417000 1.00800 0 + 52410 TIP3 9382 TIP3 OH2 OT -0.834000 15.9994 0 + 52411 TIP3 9382 TIP3 H1 HT 0.417000 1.00800 0 + 52412 TIP3 9382 TIP3 H2 HT 0.417000 1.00800 0 + 52413 TIP3 9383 TIP3 OH2 OT -0.834000 15.9994 0 + 52414 TIP3 9383 TIP3 H1 HT 0.417000 1.00800 0 + 52415 TIP3 9383 TIP3 H2 HT 0.417000 1.00800 0 + 52416 TIP3 9384 TIP3 OH2 OT -0.834000 15.9994 0 + 52417 TIP3 9384 TIP3 H1 HT 0.417000 1.00800 0 + 52418 TIP3 9384 TIP3 H2 HT 0.417000 1.00800 0 + 52419 TIP3 9385 TIP3 OH2 OT -0.834000 15.9994 0 + 52420 TIP3 9385 TIP3 H1 HT 0.417000 1.00800 0 + 52421 TIP3 9385 TIP3 H2 HT 0.417000 1.00800 0 + 52422 TIP3 9386 TIP3 OH2 OT -0.834000 15.9994 0 + 52423 TIP3 9386 TIP3 H1 HT 0.417000 1.00800 0 + 52424 TIP3 9386 TIP3 H2 HT 0.417000 1.00800 0 + 52425 TIP3 9387 TIP3 OH2 OT -0.834000 15.9994 0 + 52426 TIP3 9387 TIP3 H1 HT 0.417000 1.00800 0 + 52427 TIP3 9387 TIP3 H2 HT 0.417000 1.00800 0 + 52428 TIP3 9388 TIP3 OH2 OT -0.834000 15.9994 0 + 52429 TIP3 9388 TIP3 H1 HT 0.417000 1.00800 0 + 52430 TIP3 9388 TIP3 H2 HT 0.417000 1.00800 0 + 52431 TIP3 9389 TIP3 OH2 OT -0.834000 15.9994 0 + 52432 TIP3 9389 TIP3 H1 HT 0.417000 1.00800 0 + 52433 TIP3 9389 TIP3 H2 HT 0.417000 1.00800 0 + 52434 TIP3 9390 TIP3 OH2 OT -0.834000 15.9994 0 + 52435 TIP3 9390 TIP3 H1 HT 0.417000 1.00800 0 + 52436 TIP3 9390 TIP3 H2 HT 0.417000 1.00800 0 + 52437 TIP3 9391 TIP3 OH2 OT -0.834000 15.9994 0 + 52438 TIP3 9391 TIP3 H1 HT 0.417000 1.00800 0 + 52439 TIP3 9391 TIP3 H2 HT 0.417000 1.00800 0 + 52440 TIP3 9392 TIP3 OH2 OT -0.834000 15.9994 0 + 52441 TIP3 9392 TIP3 H1 HT 0.417000 1.00800 0 + 52442 TIP3 9392 TIP3 H2 HT 0.417000 1.00800 0 + 52443 TIP3 9393 TIP3 OH2 OT -0.834000 15.9994 0 + 52444 TIP3 9393 TIP3 H1 HT 0.417000 1.00800 0 + 52445 TIP3 9393 TIP3 H2 HT 0.417000 1.00800 0 + 52446 TIP3 9394 TIP3 OH2 OT -0.834000 15.9994 0 + 52447 TIP3 9394 TIP3 H1 HT 0.417000 1.00800 0 + 52448 TIP3 9394 TIP3 H2 HT 0.417000 1.00800 0 + 52449 TIP3 9395 TIP3 OH2 OT -0.834000 15.9994 0 + 52450 TIP3 9395 TIP3 H1 HT 0.417000 1.00800 0 + 52451 TIP3 9395 TIP3 H2 HT 0.417000 1.00800 0 + 52452 TIP3 9396 TIP3 OH2 OT -0.834000 15.9994 0 + 52453 TIP3 9396 TIP3 H1 HT 0.417000 1.00800 0 + 52454 TIP3 9396 TIP3 H2 HT 0.417000 1.00800 0 + 52455 TIP3 9397 TIP3 OH2 OT -0.834000 15.9994 0 + 52456 TIP3 9397 TIP3 H1 HT 0.417000 1.00800 0 + 52457 TIP3 9397 TIP3 H2 HT 0.417000 1.00800 0 + 52458 TIP3 9398 TIP3 OH2 OT -0.834000 15.9994 0 + 52459 TIP3 9398 TIP3 H1 HT 0.417000 1.00800 0 + 52460 TIP3 9398 TIP3 H2 HT 0.417000 1.00800 0 + 52461 TIP3 9399 TIP3 OH2 OT -0.834000 15.9994 0 + 52462 TIP3 9399 TIP3 H1 HT 0.417000 1.00800 0 + 52463 TIP3 9399 TIP3 H2 HT 0.417000 1.00800 0 + 52464 TIP3 9400 TIP3 OH2 OT -0.834000 15.9994 0 + 52465 TIP3 9400 TIP3 H1 HT 0.417000 1.00800 0 + 52466 TIP3 9400 TIP3 H2 HT 0.417000 1.00800 0 + 52467 TIP3 9401 TIP3 OH2 OT -0.834000 15.9994 0 + 52468 TIP3 9401 TIP3 H1 HT 0.417000 1.00800 0 + 52469 TIP3 9401 TIP3 H2 HT 0.417000 1.00800 0 + 52470 TIP3 9402 TIP3 OH2 OT -0.834000 15.9994 0 + 52471 TIP3 9402 TIP3 H1 HT 0.417000 1.00800 0 + 52472 TIP3 9402 TIP3 H2 HT 0.417000 1.00800 0 + 52473 TIP3 9403 TIP3 OH2 OT -0.834000 15.9994 0 + 52474 TIP3 9403 TIP3 H1 HT 0.417000 1.00800 0 + 52475 TIP3 9403 TIP3 H2 HT 0.417000 1.00800 0 + 52476 TIP3 9404 TIP3 OH2 OT -0.834000 15.9994 0 + 52477 TIP3 9404 TIP3 H1 HT 0.417000 1.00800 0 + 52478 TIP3 9404 TIP3 H2 HT 0.417000 1.00800 0 + 52479 TIP3 9405 TIP3 OH2 OT -0.834000 15.9994 0 + 52480 TIP3 9405 TIP3 H1 HT 0.417000 1.00800 0 + 52481 TIP3 9405 TIP3 H2 HT 0.417000 1.00800 0 + 52482 TIP3 9406 TIP3 OH2 OT -0.834000 15.9994 0 + 52483 TIP3 9406 TIP3 H1 HT 0.417000 1.00800 0 + 52484 TIP3 9406 TIP3 H2 HT 0.417000 1.00800 0 + 52485 TIP3 9407 TIP3 OH2 OT -0.834000 15.9994 0 + 52486 TIP3 9407 TIP3 H1 HT 0.417000 1.00800 0 + 52487 TIP3 9407 TIP3 H2 HT 0.417000 1.00800 0 + 52488 TIP3 9408 TIP3 OH2 OT -0.834000 15.9994 0 + 52489 TIP3 9408 TIP3 H1 HT 0.417000 1.00800 0 + 52490 TIP3 9408 TIP3 H2 HT 0.417000 1.00800 0 + 52491 TIP3 9409 TIP3 OH2 OT -0.834000 15.9994 0 + 52492 TIP3 9409 TIP3 H1 HT 0.417000 1.00800 0 + 52493 TIP3 9409 TIP3 H2 HT 0.417000 1.00800 0 + 52494 TIP3 9410 TIP3 OH2 OT -0.834000 15.9994 0 + 52495 TIP3 9410 TIP3 H1 HT 0.417000 1.00800 0 + 52496 TIP3 9410 TIP3 H2 HT 0.417000 1.00800 0 + 52497 TIP3 9411 TIP3 OH2 OT -0.834000 15.9994 0 + 52498 TIP3 9411 TIP3 H1 HT 0.417000 1.00800 0 + 52499 TIP3 9411 TIP3 H2 HT 0.417000 1.00800 0 + 52500 TIP3 9412 TIP3 OH2 OT -0.834000 15.9994 0 + 52501 TIP3 9412 TIP3 H1 HT 0.417000 1.00800 0 + 52502 TIP3 9412 TIP3 H2 HT 0.417000 1.00800 0 + 52503 TIP3 9413 TIP3 OH2 OT -0.834000 15.9994 0 + 52504 TIP3 9413 TIP3 H1 HT 0.417000 1.00800 0 + 52505 TIP3 9413 TIP3 H2 HT 0.417000 1.00800 0 + 52506 TIP3 9414 TIP3 OH2 OT -0.834000 15.9994 0 + 52507 TIP3 9414 TIP3 H1 HT 0.417000 1.00800 0 + 52508 TIP3 9414 TIP3 H2 HT 0.417000 1.00800 0 + 52509 TIP3 9415 TIP3 OH2 OT -0.834000 15.9994 0 + 52510 TIP3 9415 TIP3 H1 HT 0.417000 1.00800 0 + 52511 TIP3 9415 TIP3 H2 HT 0.417000 1.00800 0 + 52512 TIP3 9416 TIP3 OH2 OT -0.834000 15.9994 0 + 52513 TIP3 9416 TIP3 H1 HT 0.417000 1.00800 0 + 52514 TIP3 9416 TIP3 H2 HT 0.417000 1.00800 0 + 52515 TIP3 9417 TIP3 OH2 OT -0.834000 15.9994 0 + 52516 TIP3 9417 TIP3 H1 HT 0.417000 1.00800 0 + 52517 TIP3 9417 TIP3 H2 HT 0.417000 1.00800 0 + 52518 TIP3 9418 TIP3 OH2 OT -0.834000 15.9994 0 + 52519 TIP3 9418 TIP3 H1 HT 0.417000 1.00800 0 + 52520 TIP3 9418 TIP3 H2 HT 0.417000 1.00800 0 + 52521 TIP3 9419 TIP3 OH2 OT -0.834000 15.9994 0 + 52522 TIP3 9419 TIP3 H1 HT 0.417000 1.00800 0 + 52523 TIP3 9419 TIP3 H2 HT 0.417000 1.00800 0 + 52524 TIP3 9420 TIP3 OH2 OT -0.834000 15.9994 0 + 52525 TIP3 9420 TIP3 H1 HT 0.417000 1.00800 0 + 52526 TIP3 9420 TIP3 H2 HT 0.417000 1.00800 0 + 52527 TIP3 9421 TIP3 OH2 OT -0.834000 15.9994 0 + 52528 TIP3 9421 TIP3 H1 HT 0.417000 1.00800 0 + 52529 TIP3 9421 TIP3 H2 HT 0.417000 1.00800 0 + 52530 TIP3 9422 TIP3 OH2 OT -0.834000 15.9994 0 + 52531 TIP3 9422 TIP3 H1 HT 0.417000 1.00800 0 + 52532 TIP3 9422 TIP3 H2 HT 0.417000 1.00800 0 + 52533 TIP3 9423 TIP3 OH2 OT -0.834000 15.9994 0 + 52534 TIP3 9423 TIP3 H1 HT 0.417000 1.00800 0 + 52535 TIP3 9423 TIP3 H2 HT 0.417000 1.00800 0 + 52536 TIP3 9424 TIP3 OH2 OT -0.834000 15.9994 0 + 52537 TIP3 9424 TIP3 H1 HT 0.417000 1.00800 0 + 52538 TIP3 9424 TIP3 H2 HT 0.417000 1.00800 0 + 52539 TIP3 9425 TIP3 OH2 OT -0.834000 15.9994 0 + 52540 TIP3 9425 TIP3 H1 HT 0.417000 1.00800 0 + 52541 TIP3 9425 TIP3 H2 HT 0.417000 1.00800 0 + 52542 TIP3 9426 TIP3 OH2 OT -0.834000 15.9994 0 + 52543 TIP3 9426 TIP3 H1 HT 0.417000 1.00800 0 + 52544 TIP3 9426 TIP3 H2 HT 0.417000 1.00800 0 + 52545 TIP3 9427 TIP3 OH2 OT -0.834000 15.9994 0 + 52546 TIP3 9427 TIP3 H1 HT 0.417000 1.00800 0 + 52547 TIP3 9427 TIP3 H2 HT 0.417000 1.00800 0 + 52548 TIP3 9428 TIP3 OH2 OT -0.834000 15.9994 0 + 52549 TIP3 9428 TIP3 H1 HT 0.417000 1.00800 0 + 52550 TIP3 9428 TIP3 H2 HT 0.417000 1.00800 0 + 52551 TIP3 9429 TIP3 OH2 OT -0.834000 15.9994 0 + 52552 TIP3 9429 TIP3 H1 HT 0.417000 1.00800 0 + 52553 TIP3 9429 TIP3 H2 HT 0.417000 1.00800 0 + 52554 TIP3 9430 TIP3 OH2 OT -0.834000 15.9994 0 + 52555 TIP3 9430 TIP3 H1 HT 0.417000 1.00800 0 + 52556 TIP3 9430 TIP3 H2 HT 0.417000 1.00800 0 + 52557 TIP3 9431 TIP3 OH2 OT -0.834000 15.9994 0 + 52558 TIP3 9431 TIP3 H1 HT 0.417000 1.00800 0 + 52559 TIP3 9431 TIP3 H2 HT 0.417000 1.00800 0 + 52560 TIP3 9432 TIP3 OH2 OT -0.834000 15.9994 0 + 52561 TIP3 9432 TIP3 H1 HT 0.417000 1.00800 0 + 52562 TIP3 9432 TIP3 H2 HT 0.417000 1.00800 0 + 52563 TIP3 9433 TIP3 OH2 OT -0.834000 15.9994 0 + 52564 TIP3 9433 TIP3 H1 HT 0.417000 1.00800 0 + 52565 TIP3 9433 TIP3 H2 HT 0.417000 1.00800 0 + 52566 TIP3 9434 TIP3 OH2 OT -0.834000 15.9994 0 + 52567 TIP3 9434 TIP3 H1 HT 0.417000 1.00800 0 + 52568 TIP3 9434 TIP3 H2 HT 0.417000 1.00800 0 + 52569 TIP3 9435 TIP3 OH2 OT -0.834000 15.9994 0 + 52570 TIP3 9435 TIP3 H1 HT 0.417000 1.00800 0 + 52571 TIP3 9435 TIP3 H2 HT 0.417000 1.00800 0 + 52572 TIP3 9436 TIP3 OH2 OT -0.834000 15.9994 0 + 52573 TIP3 9436 TIP3 H1 HT 0.417000 1.00800 0 + 52574 TIP3 9436 TIP3 H2 HT 0.417000 1.00800 0 + 52575 TIP3 9437 TIP3 OH2 OT -0.834000 15.9994 0 + 52576 TIP3 9437 TIP3 H1 HT 0.417000 1.00800 0 + 52577 TIP3 9437 TIP3 H2 HT 0.417000 1.00800 0 + 52578 TIP3 9438 TIP3 OH2 OT -0.834000 15.9994 0 + 52579 TIP3 9438 TIP3 H1 HT 0.417000 1.00800 0 + 52580 TIP3 9438 TIP3 H2 HT 0.417000 1.00800 0 + 52581 TIP3 9439 TIP3 OH2 OT -0.834000 15.9994 0 + 52582 TIP3 9439 TIP3 H1 HT 0.417000 1.00800 0 + 52583 TIP3 9439 TIP3 H2 HT 0.417000 1.00800 0 + 52584 TIP3 9440 TIP3 OH2 OT -0.834000 15.9994 0 + 52585 TIP3 9440 TIP3 H1 HT 0.417000 1.00800 0 + 52586 TIP3 9440 TIP3 H2 HT 0.417000 1.00800 0 + 52587 TIP3 9441 TIP3 OH2 OT -0.834000 15.9994 0 + 52588 TIP3 9441 TIP3 H1 HT 0.417000 1.00800 0 + 52589 TIP3 9441 TIP3 H2 HT 0.417000 1.00800 0 + 52590 TIP3 9442 TIP3 OH2 OT -0.834000 15.9994 0 + 52591 TIP3 9442 TIP3 H1 HT 0.417000 1.00800 0 + 52592 TIP3 9442 TIP3 H2 HT 0.417000 1.00800 0 + 52593 TIP3 9443 TIP3 OH2 OT -0.834000 15.9994 0 + 52594 TIP3 9443 TIP3 H1 HT 0.417000 1.00800 0 + 52595 TIP3 9443 TIP3 H2 HT 0.417000 1.00800 0 + 52596 TIP3 9444 TIP3 OH2 OT -0.834000 15.9994 0 + 52597 TIP3 9444 TIP3 H1 HT 0.417000 1.00800 0 + 52598 TIP3 9444 TIP3 H2 HT 0.417000 1.00800 0 + 52599 TIP3 9445 TIP3 OH2 OT -0.834000 15.9994 0 + 52600 TIP3 9445 TIP3 H1 HT 0.417000 1.00800 0 + 52601 TIP3 9445 TIP3 H2 HT 0.417000 1.00800 0 + 52602 TIP3 9446 TIP3 OH2 OT -0.834000 15.9994 0 + 52603 TIP3 9446 TIP3 H1 HT 0.417000 1.00800 0 + 52604 TIP3 9446 TIP3 H2 HT 0.417000 1.00800 0 + 52605 TIP3 9447 TIP3 OH2 OT -0.834000 15.9994 0 + 52606 TIP3 9447 TIP3 H1 HT 0.417000 1.00800 0 + 52607 TIP3 9447 TIP3 H2 HT 0.417000 1.00800 0 + 52608 TIP3 9448 TIP3 OH2 OT -0.834000 15.9994 0 + 52609 TIP3 9448 TIP3 H1 HT 0.417000 1.00800 0 + 52610 TIP3 9448 TIP3 H2 HT 0.417000 1.00800 0 + 52611 TIP3 9449 TIP3 OH2 OT -0.834000 15.9994 0 + 52612 TIP3 9449 TIP3 H1 HT 0.417000 1.00800 0 + 52613 TIP3 9449 TIP3 H2 HT 0.417000 1.00800 0 + 52614 TIP3 9450 TIP3 OH2 OT -0.834000 15.9994 0 + 52615 TIP3 9450 TIP3 H1 HT 0.417000 1.00800 0 + 52616 TIP3 9450 TIP3 H2 HT 0.417000 1.00800 0 + 52617 TIP3 9451 TIP3 OH2 OT -0.834000 15.9994 0 + 52618 TIP3 9451 TIP3 H1 HT 0.417000 1.00800 0 + 52619 TIP3 9451 TIP3 H2 HT 0.417000 1.00800 0 + 52620 TIP3 9452 TIP3 OH2 OT -0.834000 15.9994 0 + 52621 TIP3 9452 TIP3 H1 HT 0.417000 1.00800 0 + 52622 TIP3 9452 TIP3 H2 HT 0.417000 1.00800 0 + 52623 TIP3 9453 TIP3 OH2 OT -0.834000 15.9994 0 + 52624 TIP3 9453 TIP3 H1 HT 0.417000 1.00800 0 + 52625 TIP3 9453 TIP3 H2 HT 0.417000 1.00800 0 + 52626 TIP3 9454 TIP3 OH2 OT -0.834000 15.9994 0 + 52627 TIP3 9454 TIP3 H1 HT 0.417000 1.00800 0 + 52628 TIP3 9454 TIP3 H2 HT 0.417000 1.00800 0 + 52629 TIP3 9455 TIP3 OH2 OT -0.834000 15.9994 0 + 52630 TIP3 9455 TIP3 H1 HT 0.417000 1.00800 0 + 52631 TIP3 9455 TIP3 H2 HT 0.417000 1.00800 0 + 52632 TIP3 9456 TIP3 OH2 OT -0.834000 15.9994 0 + 52633 TIP3 9456 TIP3 H1 HT 0.417000 1.00800 0 + 52634 TIP3 9456 TIP3 H2 HT 0.417000 1.00800 0 + 52635 TIP3 9457 TIP3 OH2 OT -0.834000 15.9994 0 + 52636 TIP3 9457 TIP3 H1 HT 0.417000 1.00800 0 + 52637 TIP3 9457 TIP3 H2 HT 0.417000 1.00800 0 + 52638 TIP3 9458 TIP3 OH2 OT -0.834000 15.9994 0 + 52639 TIP3 9458 TIP3 H1 HT 0.417000 1.00800 0 + 52640 TIP3 9458 TIP3 H2 HT 0.417000 1.00800 0 + 52641 TIP3 9459 TIP3 OH2 OT -0.834000 15.9994 0 + 52642 TIP3 9459 TIP3 H1 HT 0.417000 1.00800 0 + 52643 TIP3 9459 TIP3 H2 HT 0.417000 1.00800 0 + 52644 TIP3 9460 TIP3 OH2 OT -0.834000 15.9994 0 + 52645 TIP3 9460 TIP3 H1 HT 0.417000 1.00800 0 + 52646 TIP3 9460 TIP3 H2 HT 0.417000 1.00800 0 + 52647 TIP3 9461 TIP3 OH2 OT -0.834000 15.9994 0 + 52648 TIP3 9461 TIP3 H1 HT 0.417000 1.00800 0 + 52649 TIP3 9461 TIP3 H2 HT 0.417000 1.00800 0 + 52650 TIP3 9462 TIP3 OH2 OT -0.834000 15.9994 0 + 52651 TIP3 9462 TIP3 H1 HT 0.417000 1.00800 0 + 52652 TIP3 9462 TIP3 H2 HT 0.417000 1.00800 0 + 52653 TIP3 9463 TIP3 OH2 OT -0.834000 15.9994 0 + 52654 TIP3 9463 TIP3 H1 HT 0.417000 1.00800 0 + 52655 TIP3 9463 TIP3 H2 HT 0.417000 1.00800 0 + 52656 TIP3 9464 TIP3 OH2 OT -0.834000 15.9994 0 + 52657 TIP3 9464 TIP3 H1 HT 0.417000 1.00800 0 + 52658 TIP3 9464 TIP3 H2 HT 0.417000 1.00800 0 + 52659 TIP3 9465 TIP3 OH2 OT -0.834000 15.9994 0 + 52660 TIP3 9465 TIP3 H1 HT 0.417000 1.00800 0 + 52661 TIP3 9465 TIP3 H2 HT 0.417000 1.00800 0 + 52662 TIP3 9466 TIP3 OH2 OT -0.834000 15.9994 0 + 52663 TIP3 9466 TIP3 H1 HT 0.417000 1.00800 0 + 52664 TIP3 9466 TIP3 H2 HT 0.417000 1.00800 0 + 52665 TIP3 9467 TIP3 OH2 OT -0.834000 15.9994 0 + 52666 TIP3 9467 TIP3 H1 HT 0.417000 1.00800 0 + 52667 TIP3 9467 TIP3 H2 HT 0.417000 1.00800 0 + 52668 TIP3 9468 TIP3 OH2 OT -0.834000 15.9994 0 + 52669 TIP3 9468 TIP3 H1 HT 0.417000 1.00800 0 + 52670 TIP3 9468 TIP3 H2 HT 0.417000 1.00800 0 + 52671 TIP3 9469 TIP3 OH2 OT -0.834000 15.9994 0 + 52672 TIP3 9469 TIP3 H1 HT 0.417000 1.00800 0 + 52673 TIP3 9469 TIP3 H2 HT 0.417000 1.00800 0 + 52674 TIP3 9470 TIP3 OH2 OT -0.834000 15.9994 0 + 52675 TIP3 9470 TIP3 H1 HT 0.417000 1.00800 0 + 52676 TIP3 9470 TIP3 H2 HT 0.417000 1.00800 0 + 52677 TIP3 9471 TIP3 OH2 OT -0.834000 15.9994 0 + 52678 TIP3 9471 TIP3 H1 HT 0.417000 1.00800 0 + 52679 TIP3 9471 TIP3 H2 HT 0.417000 1.00800 0 + 52680 TIP3 9472 TIP3 OH2 OT -0.834000 15.9994 0 + 52681 TIP3 9472 TIP3 H1 HT 0.417000 1.00800 0 + 52682 TIP3 9472 TIP3 H2 HT 0.417000 1.00800 0 + 52683 TIP3 9473 TIP3 OH2 OT -0.834000 15.9994 0 + 52684 TIP3 9473 TIP3 H1 HT 0.417000 1.00800 0 + 52685 TIP3 9473 TIP3 H2 HT 0.417000 1.00800 0 + 52686 TIP3 9474 TIP3 OH2 OT -0.834000 15.9994 0 + 52687 TIP3 9474 TIP3 H1 HT 0.417000 1.00800 0 + 52688 TIP3 9474 TIP3 H2 HT 0.417000 1.00800 0 + 52689 TIP3 9475 TIP3 OH2 OT -0.834000 15.9994 0 + 52690 TIP3 9475 TIP3 H1 HT 0.417000 1.00800 0 + 52691 TIP3 9475 TIP3 H2 HT 0.417000 1.00800 0 + 52692 TIP3 9476 TIP3 OH2 OT -0.834000 15.9994 0 + 52693 TIP3 9476 TIP3 H1 HT 0.417000 1.00800 0 + 52694 TIP3 9476 TIP3 H2 HT 0.417000 1.00800 0 + 52695 TIP3 9477 TIP3 OH2 OT -0.834000 15.9994 0 + 52696 TIP3 9477 TIP3 H1 HT 0.417000 1.00800 0 + 52697 TIP3 9477 TIP3 H2 HT 0.417000 1.00800 0 + 52698 TIP3 9478 TIP3 OH2 OT -0.834000 15.9994 0 + 52699 TIP3 9478 TIP3 H1 HT 0.417000 1.00800 0 + 52700 TIP3 9478 TIP3 H2 HT 0.417000 1.00800 0 + 52701 TIP3 9479 TIP3 OH2 OT -0.834000 15.9994 0 + 52702 TIP3 9479 TIP3 H1 HT 0.417000 1.00800 0 + 52703 TIP3 9479 TIP3 H2 HT 0.417000 1.00800 0 + 52704 TIP3 9480 TIP3 OH2 OT -0.834000 15.9994 0 + 52705 TIP3 9480 TIP3 H1 HT 0.417000 1.00800 0 + 52706 TIP3 9480 TIP3 H2 HT 0.417000 1.00800 0 + 52707 TIP3 9481 TIP3 OH2 OT -0.834000 15.9994 0 + 52708 TIP3 9481 TIP3 H1 HT 0.417000 1.00800 0 + 52709 TIP3 9481 TIP3 H2 HT 0.417000 1.00800 0 + 52710 TIP3 9482 TIP3 OH2 OT -0.834000 15.9994 0 + 52711 TIP3 9482 TIP3 H1 HT 0.417000 1.00800 0 + 52712 TIP3 9482 TIP3 H2 HT 0.417000 1.00800 0 + 52713 TIP3 9483 TIP3 OH2 OT -0.834000 15.9994 0 + 52714 TIP3 9483 TIP3 H1 HT 0.417000 1.00800 0 + 52715 TIP3 9483 TIP3 H2 HT 0.417000 1.00800 0 + 52716 TIP3 9484 TIP3 OH2 OT -0.834000 15.9994 0 + 52717 TIP3 9484 TIP3 H1 HT 0.417000 1.00800 0 + 52718 TIP3 9484 TIP3 H2 HT 0.417000 1.00800 0 + 52719 TIP3 9485 TIP3 OH2 OT -0.834000 15.9994 0 + 52720 TIP3 9485 TIP3 H1 HT 0.417000 1.00800 0 + 52721 TIP3 9485 TIP3 H2 HT 0.417000 1.00800 0 + 52722 TIP3 9486 TIP3 OH2 OT -0.834000 15.9994 0 + 52723 TIP3 9486 TIP3 H1 HT 0.417000 1.00800 0 + 52724 TIP3 9486 TIP3 H2 HT 0.417000 1.00800 0 + 52725 TIP3 9487 TIP3 OH2 OT -0.834000 15.9994 0 + 52726 TIP3 9487 TIP3 H1 HT 0.417000 1.00800 0 + 52727 TIP3 9487 TIP3 H2 HT 0.417000 1.00800 0 + 52728 TIP3 9488 TIP3 OH2 OT -0.834000 15.9994 0 + 52729 TIP3 9488 TIP3 H1 HT 0.417000 1.00800 0 + 52730 TIP3 9488 TIP3 H2 HT 0.417000 1.00800 0 + 52731 TIP3 9489 TIP3 OH2 OT -0.834000 15.9994 0 + 52732 TIP3 9489 TIP3 H1 HT 0.417000 1.00800 0 + 52733 TIP3 9489 TIP3 H2 HT 0.417000 1.00800 0 + 52734 TIP3 9490 TIP3 OH2 OT -0.834000 15.9994 0 + 52735 TIP3 9490 TIP3 H1 HT 0.417000 1.00800 0 + 52736 TIP3 9490 TIP3 H2 HT 0.417000 1.00800 0 + 52737 TIP3 9491 TIP3 OH2 OT -0.834000 15.9994 0 + 52738 TIP3 9491 TIP3 H1 HT 0.417000 1.00800 0 + 52739 TIP3 9491 TIP3 H2 HT 0.417000 1.00800 0 + 52740 TIP3 9492 TIP3 OH2 OT -0.834000 15.9994 0 + 52741 TIP3 9492 TIP3 H1 HT 0.417000 1.00800 0 + 52742 TIP3 9492 TIP3 H2 HT 0.417000 1.00800 0 + 52743 TIP3 9493 TIP3 OH2 OT -0.834000 15.9994 0 + 52744 TIP3 9493 TIP3 H1 HT 0.417000 1.00800 0 + 52745 TIP3 9493 TIP3 H2 HT 0.417000 1.00800 0 + 52746 TIP3 9494 TIP3 OH2 OT -0.834000 15.9994 0 + 52747 TIP3 9494 TIP3 H1 HT 0.417000 1.00800 0 + 52748 TIP3 9494 TIP3 H2 HT 0.417000 1.00800 0 + 52749 TIP3 9495 TIP3 OH2 OT -0.834000 15.9994 0 + 52750 TIP3 9495 TIP3 H1 HT 0.417000 1.00800 0 + 52751 TIP3 9495 TIP3 H2 HT 0.417000 1.00800 0 + 52752 TIP3 9496 TIP3 OH2 OT -0.834000 15.9994 0 + 52753 TIP3 9496 TIP3 H1 HT 0.417000 1.00800 0 + 52754 TIP3 9496 TIP3 H2 HT 0.417000 1.00800 0 + 52755 TIP3 9497 TIP3 OH2 OT -0.834000 15.9994 0 + 52756 TIP3 9497 TIP3 H1 HT 0.417000 1.00800 0 + 52757 TIP3 9497 TIP3 H2 HT 0.417000 1.00800 0 + 52758 TIP3 9498 TIP3 OH2 OT -0.834000 15.9994 0 + 52759 TIP3 9498 TIP3 H1 HT 0.417000 1.00800 0 + 52760 TIP3 9498 TIP3 H2 HT 0.417000 1.00800 0 + 52761 TIP3 9499 TIP3 OH2 OT -0.834000 15.9994 0 + 52762 TIP3 9499 TIP3 H1 HT 0.417000 1.00800 0 + 52763 TIP3 9499 TIP3 H2 HT 0.417000 1.00800 0 + 52764 TIP3 9500 TIP3 OH2 OT -0.834000 15.9994 0 + 52765 TIP3 9500 TIP3 H1 HT 0.417000 1.00800 0 + 52766 TIP3 9500 TIP3 H2 HT 0.417000 1.00800 0 + 52767 TIP3 9501 TIP3 OH2 OT -0.834000 15.9994 0 + 52768 TIP3 9501 TIP3 H1 HT 0.417000 1.00800 0 + 52769 TIP3 9501 TIP3 H2 HT 0.417000 1.00800 0 + 52770 TIP3 9502 TIP3 OH2 OT -0.834000 15.9994 0 + 52771 TIP3 9502 TIP3 H1 HT 0.417000 1.00800 0 + 52772 TIP3 9502 TIP3 H2 HT 0.417000 1.00800 0 + 52773 TIP3 9503 TIP3 OH2 OT -0.834000 15.9994 0 + 52774 TIP3 9503 TIP3 H1 HT 0.417000 1.00800 0 + 52775 TIP3 9503 TIP3 H2 HT 0.417000 1.00800 0 + 52776 TIP3 9504 TIP3 OH2 OT -0.834000 15.9994 0 + 52777 TIP3 9504 TIP3 H1 HT 0.417000 1.00800 0 + 52778 TIP3 9504 TIP3 H2 HT 0.417000 1.00800 0 + 52779 TIP3 9505 TIP3 OH2 OT -0.834000 15.9994 0 + 52780 TIP3 9505 TIP3 H1 HT 0.417000 1.00800 0 + 52781 TIP3 9505 TIP3 H2 HT 0.417000 1.00800 0 + 52782 TIP3 9506 TIP3 OH2 OT -0.834000 15.9994 0 + 52783 TIP3 9506 TIP3 H1 HT 0.417000 1.00800 0 + 52784 TIP3 9506 TIP3 H2 HT 0.417000 1.00800 0 + 52785 TIP3 9507 TIP3 OH2 OT -0.834000 15.9994 0 + 52786 TIP3 9507 TIP3 H1 HT 0.417000 1.00800 0 + 52787 TIP3 9507 TIP3 H2 HT 0.417000 1.00800 0 + 52788 TIP3 9508 TIP3 OH2 OT -0.834000 15.9994 0 + 52789 TIP3 9508 TIP3 H1 HT 0.417000 1.00800 0 + 52790 TIP3 9508 TIP3 H2 HT 0.417000 1.00800 0 + 52791 TIP3 9509 TIP3 OH2 OT -0.834000 15.9994 0 + 52792 TIP3 9509 TIP3 H1 HT 0.417000 1.00800 0 + 52793 TIP3 9509 TIP3 H2 HT 0.417000 1.00800 0 + 52794 TIP3 9510 TIP3 OH2 OT -0.834000 15.9994 0 + 52795 TIP3 9510 TIP3 H1 HT 0.417000 1.00800 0 + 52796 TIP3 9510 TIP3 H2 HT 0.417000 1.00800 0 + 52797 TIP3 9511 TIP3 OH2 OT -0.834000 15.9994 0 + 52798 TIP3 9511 TIP3 H1 HT 0.417000 1.00800 0 + 52799 TIP3 9511 TIP3 H2 HT 0.417000 1.00800 0 + 52800 TIP3 9512 TIP3 OH2 OT -0.834000 15.9994 0 + 52801 TIP3 9512 TIP3 H1 HT 0.417000 1.00800 0 + 52802 TIP3 9512 TIP3 H2 HT 0.417000 1.00800 0 + 52803 TIP3 9513 TIP3 OH2 OT -0.834000 15.9994 0 + 52804 TIP3 9513 TIP3 H1 HT 0.417000 1.00800 0 + 52805 TIP3 9513 TIP3 H2 HT 0.417000 1.00800 0 + 52806 TIP3 9514 TIP3 OH2 OT -0.834000 15.9994 0 + 52807 TIP3 9514 TIP3 H1 HT 0.417000 1.00800 0 + 52808 TIP3 9514 TIP3 H2 HT 0.417000 1.00800 0 + 52809 TIP3 9515 TIP3 OH2 OT -0.834000 15.9994 0 + 52810 TIP3 9515 TIP3 H1 HT 0.417000 1.00800 0 + 52811 TIP3 9515 TIP3 H2 HT 0.417000 1.00800 0 + 52812 TIP3 9516 TIP3 OH2 OT -0.834000 15.9994 0 + 52813 TIP3 9516 TIP3 H1 HT 0.417000 1.00800 0 + 52814 TIP3 9516 TIP3 H2 HT 0.417000 1.00800 0 + 52815 TIP3 9517 TIP3 OH2 OT -0.834000 15.9994 0 + 52816 TIP3 9517 TIP3 H1 HT 0.417000 1.00800 0 + 52817 TIP3 9517 TIP3 H2 HT 0.417000 1.00800 0 + 52818 TIP3 9518 TIP3 OH2 OT -0.834000 15.9994 0 + 52819 TIP3 9518 TIP3 H1 HT 0.417000 1.00800 0 + 52820 TIP3 9518 TIP3 H2 HT 0.417000 1.00800 0 + 52821 TIP3 9519 TIP3 OH2 OT -0.834000 15.9994 0 + 52822 TIP3 9519 TIP3 H1 HT 0.417000 1.00800 0 + 52823 TIP3 9519 TIP3 H2 HT 0.417000 1.00800 0 + 52824 TIP3 9520 TIP3 OH2 OT -0.834000 15.9994 0 + 52825 TIP3 9520 TIP3 H1 HT 0.417000 1.00800 0 + 52826 TIP3 9520 TIP3 H2 HT 0.417000 1.00800 0 + 52827 TIP3 9521 TIP3 OH2 OT -0.834000 15.9994 0 + 52828 TIP3 9521 TIP3 H1 HT 0.417000 1.00800 0 + 52829 TIP3 9521 TIP3 H2 HT 0.417000 1.00800 0 + 52830 TIP3 9522 TIP3 OH2 OT -0.834000 15.9994 0 + 52831 TIP3 9522 TIP3 H1 HT 0.417000 1.00800 0 + 52832 TIP3 9522 TIP3 H2 HT 0.417000 1.00800 0 + 52833 TIP3 9523 TIP3 OH2 OT -0.834000 15.9994 0 + 52834 TIP3 9523 TIP3 H1 HT 0.417000 1.00800 0 + 52835 TIP3 9523 TIP3 H2 HT 0.417000 1.00800 0 + 52836 TIP3 9524 TIP3 OH2 OT -0.834000 15.9994 0 + 52837 TIP3 9524 TIP3 H1 HT 0.417000 1.00800 0 + 52838 TIP3 9524 TIP3 H2 HT 0.417000 1.00800 0 + 52839 TIP3 9525 TIP3 OH2 OT -0.834000 15.9994 0 + 52840 TIP3 9525 TIP3 H1 HT 0.417000 1.00800 0 + 52841 TIP3 9525 TIP3 H2 HT 0.417000 1.00800 0 + 52842 TIP3 9526 TIP3 OH2 OT -0.834000 15.9994 0 + 52843 TIP3 9526 TIP3 H1 HT 0.417000 1.00800 0 + 52844 TIP3 9526 TIP3 H2 HT 0.417000 1.00800 0 + 52845 TIP3 9527 TIP3 OH2 OT -0.834000 15.9994 0 + 52846 TIP3 9527 TIP3 H1 HT 0.417000 1.00800 0 + 52847 TIP3 9527 TIP3 H2 HT 0.417000 1.00800 0 + 52848 TIP3 9528 TIP3 OH2 OT -0.834000 15.9994 0 + 52849 TIP3 9528 TIP3 H1 HT 0.417000 1.00800 0 + 52850 TIP3 9528 TIP3 H2 HT 0.417000 1.00800 0 + 52851 TIP3 9529 TIP3 OH2 OT -0.834000 15.9994 0 + 52852 TIP3 9529 TIP3 H1 HT 0.417000 1.00800 0 + 52853 TIP3 9529 TIP3 H2 HT 0.417000 1.00800 0 + 52854 TIP3 9530 TIP3 OH2 OT -0.834000 15.9994 0 + 52855 TIP3 9530 TIP3 H1 HT 0.417000 1.00800 0 + 52856 TIP3 9530 TIP3 H2 HT 0.417000 1.00800 0 + 52857 TIP3 9531 TIP3 OH2 OT -0.834000 15.9994 0 + 52858 TIP3 9531 TIP3 H1 HT 0.417000 1.00800 0 + 52859 TIP3 9531 TIP3 H2 HT 0.417000 1.00800 0 + 52860 TIP3 9532 TIP3 OH2 OT -0.834000 15.9994 0 + 52861 TIP3 9532 TIP3 H1 HT 0.417000 1.00800 0 + 52862 TIP3 9532 TIP3 H2 HT 0.417000 1.00800 0 + 52863 TIP3 9533 TIP3 OH2 OT -0.834000 15.9994 0 + 52864 TIP3 9533 TIP3 H1 HT 0.417000 1.00800 0 + 52865 TIP3 9533 TIP3 H2 HT 0.417000 1.00800 0 + 52866 TIP3 9534 TIP3 OH2 OT -0.834000 15.9994 0 + 52867 TIP3 9534 TIP3 H1 HT 0.417000 1.00800 0 + 52868 TIP3 9534 TIP3 H2 HT 0.417000 1.00800 0 + 52869 TIP3 9535 TIP3 OH2 OT -0.834000 15.9994 0 + 52870 TIP3 9535 TIP3 H1 HT 0.417000 1.00800 0 + 52871 TIP3 9535 TIP3 H2 HT 0.417000 1.00800 0 + 52872 TIP3 9536 TIP3 OH2 OT -0.834000 15.9994 0 + 52873 TIP3 9536 TIP3 H1 HT 0.417000 1.00800 0 + 52874 TIP3 9536 TIP3 H2 HT 0.417000 1.00800 0 + 52875 TIP3 9537 TIP3 OH2 OT -0.834000 15.9994 0 + 52876 TIP3 9537 TIP3 H1 HT 0.417000 1.00800 0 + 52877 TIP3 9537 TIP3 H2 HT 0.417000 1.00800 0 + 52878 TIP3 9538 TIP3 OH2 OT -0.834000 15.9994 0 + 52879 TIP3 9538 TIP3 H1 HT 0.417000 1.00800 0 + 52880 TIP3 9538 TIP3 H2 HT 0.417000 1.00800 0 + 52881 TIP3 9539 TIP3 OH2 OT -0.834000 15.9994 0 + 52882 TIP3 9539 TIP3 H1 HT 0.417000 1.00800 0 + 52883 TIP3 9539 TIP3 H2 HT 0.417000 1.00800 0 + 52884 TIP3 9540 TIP3 OH2 OT -0.834000 15.9994 0 + 52885 TIP3 9540 TIP3 H1 HT 0.417000 1.00800 0 + 52886 TIP3 9540 TIP3 H2 HT 0.417000 1.00800 0 + 52887 TIP3 9541 TIP3 OH2 OT -0.834000 15.9994 0 + 52888 TIP3 9541 TIP3 H1 HT 0.417000 1.00800 0 + 52889 TIP3 9541 TIP3 H2 HT 0.417000 1.00800 0 + 52890 TIP3 9542 TIP3 OH2 OT -0.834000 15.9994 0 + 52891 TIP3 9542 TIP3 H1 HT 0.417000 1.00800 0 + 52892 TIP3 9542 TIP3 H2 HT 0.417000 1.00800 0 + 52893 TIP3 9543 TIP3 OH2 OT -0.834000 15.9994 0 + 52894 TIP3 9543 TIP3 H1 HT 0.417000 1.00800 0 + 52895 TIP3 9543 TIP3 H2 HT 0.417000 1.00800 0 + 52896 TIP3 9544 TIP3 OH2 OT -0.834000 15.9994 0 + 52897 TIP3 9544 TIP3 H1 HT 0.417000 1.00800 0 + 52898 TIP3 9544 TIP3 H2 HT 0.417000 1.00800 0 + 52899 TIP3 9545 TIP3 OH2 OT -0.834000 15.9994 0 + 52900 TIP3 9545 TIP3 H1 HT 0.417000 1.00800 0 + 52901 TIP3 9545 TIP3 H2 HT 0.417000 1.00800 0 + 52902 TIP3 9546 TIP3 OH2 OT -0.834000 15.9994 0 + 52903 TIP3 9546 TIP3 H1 HT 0.417000 1.00800 0 + 52904 TIP3 9546 TIP3 H2 HT 0.417000 1.00800 0 + 52905 TIP3 9547 TIP3 OH2 OT -0.834000 15.9994 0 + 52906 TIP3 9547 TIP3 H1 HT 0.417000 1.00800 0 + 52907 TIP3 9547 TIP3 H2 HT 0.417000 1.00800 0 + 52908 TIP3 9548 TIP3 OH2 OT -0.834000 15.9994 0 + 52909 TIP3 9548 TIP3 H1 HT 0.417000 1.00800 0 + 52910 TIP3 9548 TIP3 H2 HT 0.417000 1.00800 0 + 52911 TIP3 9549 TIP3 OH2 OT -0.834000 15.9994 0 + 52912 TIP3 9549 TIP3 H1 HT 0.417000 1.00800 0 + 52913 TIP3 9549 TIP3 H2 HT 0.417000 1.00800 0 + 52914 TIP3 9550 TIP3 OH2 OT -0.834000 15.9994 0 + 52915 TIP3 9550 TIP3 H1 HT 0.417000 1.00800 0 + 52916 TIP3 9550 TIP3 H2 HT 0.417000 1.00800 0 + 52917 TIP3 9551 TIP3 OH2 OT -0.834000 15.9994 0 + 52918 TIP3 9551 TIP3 H1 HT 0.417000 1.00800 0 + 52919 TIP3 9551 TIP3 H2 HT 0.417000 1.00800 0 + 52920 TIP3 9552 TIP3 OH2 OT -0.834000 15.9994 0 + 52921 TIP3 9552 TIP3 H1 HT 0.417000 1.00800 0 + 52922 TIP3 9552 TIP3 H2 HT 0.417000 1.00800 0 + 52923 TIP3 9553 TIP3 OH2 OT -0.834000 15.9994 0 + 52924 TIP3 9553 TIP3 H1 HT 0.417000 1.00800 0 + 52925 TIP3 9553 TIP3 H2 HT 0.417000 1.00800 0 + 52926 TIP3 9554 TIP3 OH2 OT -0.834000 15.9994 0 + 52927 TIP3 9554 TIP3 H1 HT 0.417000 1.00800 0 + 52928 TIP3 9554 TIP3 H2 HT 0.417000 1.00800 0 + 52929 TIP3 9555 TIP3 OH2 OT -0.834000 15.9994 0 + 52930 TIP3 9555 TIP3 H1 HT 0.417000 1.00800 0 + 52931 TIP3 9555 TIP3 H2 HT 0.417000 1.00800 0 + 52932 TIP3 9556 TIP3 OH2 OT -0.834000 15.9994 0 + 52933 TIP3 9556 TIP3 H1 HT 0.417000 1.00800 0 + 52934 TIP3 9556 TIP3 H2 HT 0.417000 1.00800 0 + 52935 TIP3 9557 TIP3 OH2 OT -0.834000 15.9994 0 + 52936 TIP3 9557 TIP3 H1 HT 0.417000 1.00800 0 + 52937 TIP3 9557 TIP3 H2 HT 0.417000 1.00800 0 + 52938 TIP3 9558 TIP3 OH2 OT -0.834000 15.9994 0 + 52939 TIP3 9558 TIP3 H1 HT 0.417000 1.00800 0 + 52940 TIP3 9558 TIP3 H2 HT 0.417000 1.00800 0 + 52941 TIP3 9559 TIP3 OH2 OT -0.834000 15.9994 0 + 52942 TIP3 9559 TIP3 H1 HT 0.417000 1.00800 0 + 52943 TIP3 9559 TIP3 H2 HT 0.417000 1.00800 0 + 52944 TIP3 9560 TIP3 OH2 OT -0.834000 15.9994 0 + 52945 TIP3 9560 TIP3 H1 HT 0.417000 1.00800 0 + 52946 TIP3 9560 TIP3 H2 HT 0.417000 1.00800 0 + 52947 TIP3 9561 TIP3 OH2 OT -0.834000 15.9994 0 + 52948 TIP3 9561 TIP3 H1 HT 0.417000 1.00800 0 + 52949 TIP3 9561 TIP3 H2 HT 0.417000 1.00800 0 + 52950 TIP3 9562 TIP3 OH2 OT -0.834000 15.9994 0 + 52951 TIP3 9562 TIP3 H1 HT 0.417000 1.00800 0 + 52952 TIP3 9562 TIP3 H2 HT 0.417000 1.00800 0 + 52953 TIP3 9563 TIP3 OH2 OT -0.834000 15.9994 0 + 52954 TIP3 9563 TIP3 H1 HT 0.417000 1.00800 0 + 52955 TIP3 9563 TIP3 H2 HT 0.417000 1.00800 0 + 52956 TIP3 9564 TIP3 OH2 OT -0.834000 15.9994 0 + 52957 TIP3 9564 TIP3 H1 HT 0.417000 1.00800 0 + 52958 TIP3 9564 TIP3 H2 HT 0.417000 1.00800 0 + 52959 TIP3 9565 TIP3 OH2 OT -0.834000 15.9994 0 + 52960 TIP3 9565 TIP3 H1 HT 0.417000 1.00800 0 + 52961 TIP3 9565 TIP3 H2 HT 0.417000 1.00800 0 + 52962 TIP3 9566 TIP3 OH2 OT -0.834000 15.9994 0 + 52963 TIP3 9566 TIP3 H1 HT 0.417000 1.00800 0 + 52964 TIP3 9566 TIP3 H2 HT 0.417000 1.00800 0 + 52965 TIP3 9567 TIP3 OH2 OT -0.834000 15.9994 0 + 52966 TIP3 9567 TIP3 H1 HT 0.417000 1.00800 0 + 52967 TIP3 9567 TIP3 H2 HT 0.417000 1.00800 0 + 52968 TIP3 9568 TIP3 OH2 OT -0.834000 15.9994 0 + 52969 TIP3 9568 TIP3 H1 HT 0.417000 1.00800 0 + 52970 TIP3 9568 TIP3 H2 HT 0.417000 1.00800 0 + 52971 TIP3 9569 TIP3 OH2 OT -0.834000 15.9994 0 + 52972 TIP3 9569 TIP3 H1 HT 0.417000 1.00800 0 + 52973 TIP3 9569 TIP3 H2 HT 0.417000 1.00800 0 + 52974 TIP3 9570 TIP3 OH2 OT -0.834000 15.9994 0 + 52975 TIP3 9570 TIP3 H1 HT 0.417000 1.00800 0 + 52976 TIP3 9570 TIP3 H2 HT 0.417000 1.00800 0 + 52977 TIP3 9571 TIP3 OH2 OT -0.834000 15.9994 0 + 52978 TIP3 9571 TIP3 H1 HT 0.417000 1.00800 0 + 52979 TIP3 9571 TIP3 H2 HT 0.417000 1.00800 0 + 52980 TIP3 9572 TIP3 OH2 OT -0.834000 15.9994 0 + 52981 TIP3 9572 TIP3 H1 HT 0.417000 1.00800 0 + 52982 TIP3 9572 TIP3 H2 HT 0.417000 1.00800 0 + 52983 TIP3 9573 TIP3 OH2 OT -0.834000 15.9994 0 + 52984 TIP3 9573 TIP3 H1 HT 0.417000 1.00800 0 + 52985 TIP3 9573 TIP3 H2 HT 0.417000 1.00800 0 + 52986 TIP3 9574 TIP3 OH2 OT -0.834000 15.9994 0 + 52987 TIP3 9574 TIP3 H1 HT 0.417000 1.00800 0 + 52988 TIP3 9574 TIP3 H2 HT 0.417000 1.00800 0 + 52989 TIP3 9575 TIP3 OH2 OT -0.834000 15.9994 0 + 52990 TIP3 9575 TIP3 H1 HT 0.417000 1.00800 0 + 52991 TIP3 9575 TIP3 H2 HT 0.417000 1.00800 0 + 52992 TIP3 9576 TIP3 OH2 OT -0.834000 15.9994 0 + 52993 TIP3 9576 TIP3 H1 HT 0.417000 1.00800 0 + 52994 TIP3 9576 TIP3 H2 HT 0.417000 1.00800 0 + 52995 TIP3 9577 TIP3 OH2 OT -0.834000 15.9994 0 + 52996 TIP3 9577 TIP3 H1 HT 0.417000 1.00800 0 + 52997 TIP3 9577 TIP3 H2 HT 0.417000 1.00800 0 + 52998 TIP3 9578 TIP3 OH2 OT -0.834000 15.9994 0 + 52999 TIP3 9578 TIP3 H1 HT 0.417000 1.00800 0 + 53000 TIP3 9578 TIP3 H2 HT 0.417000 1.00800 0 + 53001 TIP3 9579 TIP3 OH2 OT -0.834000 15.9994 0 + 53002 TIP3 9579 TIP3 H1 HT 0.417000 1.00800 0 + 53003 TIP3 9579 TIP3 H2 HT 0.417000 1.00800 0 + 53004 TIP3 9580 TIP3 OH2 OT -0.834000 15.9994 0 + 53005 TIP3 9580 TIP3 H1 HT 0.417000 1.00800 0 + 53006 TIP3 9580 TIP3 H2 HT 0.417000 1.00800 0 + 53007 TIP3 9581 TIP3 OH2 OT -0.834000 15.9994 0 + 53008 TIP3 9581 TIP3 H1 HT 0.417000 1.00800 0 + 53009 TIP3 9581 TIP3 H2 HT 0.417000 1.00800 0 + 53010 TIP3 9582 TIP3 OH2 OT -0.834000 15.9994 0 + 53011 TIP3 9582 TIP3 H1 HT 0.417000 1.00800 0 + 53012 TIP3 9582 TIP3 H2 HT 0.417000 1.00800 0 + 53013 TIP3 9583 TIP3 OH2 OT -0.834000 15.9994 0 + 53014 TIP3 9583 TIP3 H1 HT 0.417000 1.00800 0 + 53015 TIP3 9583 TIP3 H2 HT 0.417000 1.00800 0 + 53016 TIP3 9584 TIP3 OH2 OT -0.834000 15.9994 0 + 53017 TIP3 9584 TIP3 H1 HT 0.417000 1.00800 0 + 53018 TIP3 9584 TIP3 H2 HT 0.417000 1.00800 0 + 53019 TIP3 9585 TIP3 OH2 OT -0.834000 15.9994 0 + 53020 TIP3 9585 TIP3 H1 HT 0.417000 1.00800 0 + 53021 TIP3 9585 TIP3 H2 HT 0.417000 1.00800 0 + 53022 TIP3 9586 TIP3 OH2 OT -0.834000 15.9994 0 + 53023 TIP3 9586 TIP3 H1 HT 0.417000 1.00800 0 + 53024 TIP3 9586 TIP3 H2 HT 0.417000 1.00800 0 + 53025 TIP3 9587 TIP3 OH2 OT -0.834000 15.9994 0 + 53026 TIP3 9587 TIP3 H1 HT 0.417000 1.00800 0 + 53027 TIP3 9587 TIP3 H2 HT 0.417000 1.00800 0 + 53028 TIP3 9588 TIP3 OH2 OT -0.834000 15.9994 0 + 53029 TIP3 9588 TIP3 H1 HT 0.417000 1.00800 0 + 53030 TIP3 9588 TIP3 H2 HT 0.417000 1.00800 0 + 53031 TIP3 9589 TIP3 OH2 OT -0.834000 15.9994 0 + 53032 TIP3 9589 TIP3 H1 HT 0.417000 1.00800 0 + 53033 TIP3 9589 TIP3 H2 HT 0.417000 1.00800 0 + 53034 TIP3 9590 TIP3 OH2 OT -0.834000 15.9994 0 + 53035 TIP3 9590 TIP3 H1 HT 0.417000 1.00800 0 + 53036 TIP3 9590 TIP3 H2 HT 0.417000 1.00800 0 + 53037 TIP3 9591 TIP3 OH2 OT -0.834000 15.9994 0 + 53038 TIP3 9591 TIP3 H1 HT 0.417000 1.00800 0 + 53039 TIP3 9591 TIP3 H2 HT 0.417000 1.00800 0 + 53040 TIP3 9592 TIP3 OH2 OT -0.834000 15.9994 0 + 53041 TIP3 9592 TIP3 H1 HT 0.417000 1.00800 0 + 53042 TIP3 9592 TIP3 H2 HT 0.417000 1.00800 0 + 53043 TIP3 9593 TIP3 OH2 OT -0.834000 15.9994 0 + 53044 TIP3 9593 TIP3 H1 HT 0.417000 1.00800 0 + 53045 TIP3 9593 TIP3 H2 HT 0.417000 1.00800 0 + 53046 TIP3 9594 TIP3 OH2 OT -0.834000 15.9994 0 + 53047 TIP3 9594 TIP3 H1 HT 0.417000 1.00800 0 + 53048 TIP3 9594 TIP3 H2 HT 0.417000 1.00800 0 + 53049 TIP3 9595 TIP3 OH2 OT -0.834000 15.9994 0 + 53050 TIP3 9595 TIP3 H1 HT 0.417000 1.00800 0 + 53051 TIP3 9595 TIP3 H2 HT 0.417000 1.00800 0 + 53052 TIP3 9596 TIP3 OH2 OT -0.834000 15.9994 0 + 53053 TIP3 9596 TIP3 H1 HT 0.417000 1.00800 0 + 53054 TIP3 9596 TIP3 H2 HT 0.417000 1.00800 0 + 53055 TIP3 9597 TIP3 OH2 OT -0.834000 15.9994 0 + 53056 TIP3 9597 TIP3 H1 HT 0.417000 1.00800 0 + 53057 TIP3 9597 TIP3 H2 HT 0.417000 1.00800 0 + 53058 TIP3 9598 TIP3 OH2 OT -0.834000 15.9994 0 + 53059 TIP3 9598 TIP3 H1 HT 0.417000 1.00800 0 + 53060 TIP3 9598 TIP3 H2 HT 0.417000 1.00800 0 + 53061 TIP3 9599 TIP3 OH2 OT -0.834000 15.9994 0 + 53062 TIP3 9599 TIP3 H1 HT 0.417000 1.00800 0 + 53063 TIP3 9599 TIP3 H2 HT 0.417000 1.00800 0 + 53064 TIP3 9600 TIP3 OH2 OT -0.834000 15.9994 0 + 53065 TIP3 9600 TIP3 H1 HT 0.417000 1.00800 0 + 53066 TIP3 9600 TIP3 H2 HT 0.417000 1.00800 0 + 53067 TIP3 9601 TIP3 OH2 OT -0.834000 15.9994 0 + 53068 TIP3 9601 TIP3 H1 HT 0.417000 1.00800 0 + 53069 TIP3 9601 TIP3 H2 HT 0.417000 1.00800 0 + 53070 TIP3 9602 TIP3 OH2 OT -0.834000 15.9994 0 + 53071 TIP3 9602 TIP3 H1 HT 0.417000 1.00800 0 + 53072 TIP3 9602 TIP3 H2 HT 0.417000 1.00800 0 + 53073 TIP3 9603 TIP3 OH2 OT -0.834000 15.9994 0 + 53074 TIP3 9603 TIP3 H1 HT 0.417000 1.00800 0 + 53075 TIP3 9603 TIP3 H2 HT 0.417000 1.00800 0 + 53076 TIP3 9604 TIP3 OH2 OT -0.834000 15.9994 0 + 53077 TIP3 9604 TIP3 H1 HT 0.417000 1.00800 0 + 53078 TIP3 9604 TIP3 H2 HT 0.417000 1.00800 0 + 53079 TIP3 9605 TIP3 OH2 OT -0.834000 15.9994 0 + 53080 TIP3 9605 TIP3 H1 HT 0.417000 1.00800 0 + 53081 TIP3 9605 TIP3 H2 HT 0.417000 1.00800 0 + 53082 TIP3 9606 TIP3 OH2 OT -0.834000 15.9994 0 + 53083 TIP3 9606 TIP3 H1 HT 0.417000 1.00800 0 + 53084 TIP3 9606 TIP3 H2 HT 0.417000 1.00800 0 + 53085 TIP3 9607 TIP3 OH2 OT -0.834000 15.9994 0 + 53086 TIP3 9607 TIP3 H1 HT 0.417000 1.00800 0 + 53087 TIP3 9607 TIP3 H2 HT 0.417000 1.00800 0 + 53088 TIP3 9608 TIP3 OH2 OT -0.834000 15.9994 0 + 53089 TIP3 9608 TIP3 H1 HT 0.417000 1.00800 0 + 53090 TIP3 9608 TIP3 H2 HT 0.417000 1.00800 0 + 53091 TIP3 9609 TIP3 OH2 OT -0.834000 15.9994 0 + 53092 TIP3 9609 TIP3 H1 HT 0.417000 1.00800 0 + 53093 TIP3 9609 TIP3 H2 HT 0.417000 1.00800 0 + 53094 TIP3 9610 TIP3 OH2 OT -0.834000 15.9994 0 + 53095 TIP3 9610 TIP3 H1 HT 0.417000 1.00800 0 + 53096 TIP3 9610 TIP3 H2 HT 0.417000 1.00800 0 + 53097 TIP3 9611 TIP3 OH2 OT -0.834000 15.9994 0 + 53098 TIP3 9611 TIP3 H1 HT 0.417000 1.00800 0 + 53099 TIP3 9611 TIP3 H2 HT 0.417000 1.00800 0 + 53100 TIP3 9612 TIP3 OH2 OT -0.834000 15.9994 0 + 53101 TIP3 9612 TIP3 H1 HT 0.417000 1.00800 0 + 53102 TIP3 9612 TIP3 H2 HT 0.417000 1.00800 0 + 53103 TIP3 9613 TIP3 OH2 OT -0.834000 15.9994 0 + 53104 TIP3 9613 TIP3 H1 HT 0.417000 1.00800 0 + 53105 TIP3 9613 TIP3 H2 HT 0.417000 1.00800 0 + 53106 TIP3 9614 TIP3 OH2 OT -0.834000 15.9994 0 + 53107 TIP3 9614 TIP3 H1 HT 0.417000 1.00800 0 + 53108 TIP3 9614 TIP3 H2 HT 0.417000 1.00800 0 + 53109 TIP3 9615 TIP3 OH2 OT -0.834000 15.9994 0 + 53110 TIP3 9615 TIP3 H1 HT 0.417000 1.00800 0 + 53111 TIP3 9615 TIP3 H2 HT 0.417000 1.00800 0 + 53112 TIP3 9616 TIP3 OH2 OT -0.834000 15.9994 0 + 53113 TIP3 9616 TIP3 H1 HT 0.417000 1.00800 0 + 53114 TIP3 9616 TIP3 H2 HT 0.417000 1.00800 0 + 53115 TIP3 9617 TIP3 OH2 OT -0.834000 15.9994 0 + 53116 TIP3 9617 TIP3 H1 HT 0.417000 1.00800 0 + 53117 TIP3 9617 TIP3 H2 HT 0.417000 1.00800 0 + 53118 TIP3 9618 TIP3 OH2 OT -0.834000 15.9994 0 + 53119 TIP3 9618 TIP3 H1 HT 0.417000 1.00800 0 + 53120 TIP3 9618 TIP3 H2 HT 0.417000 1.00800 0 + 53121 TIP3 9619 TIP3 OH2 OT -0.834000 15.9994 0 + 53122 TIP3 9619 TIP3 H1 HT 0.417000 1.00800 0 + 53123 TIP3 9619 TIP3 H2 HT 0.417000 1.00800 0 + 53124 TIP3 9620 TIP3 OH2 OT -0.834000 15.9994 0 + 53125 TIP3 9620 TIP3 H1 HT 0.417000 1.00800 0 + 53126 TIP3 9620 TIP3 H2 HT 0.417000 1.00800 0 + 53127 TIP3 9621 TIP3 OH2 OT -0.834000 15.9994 0 + 53128 TIP3 9621 TIP3 H1 HT 0.417000 1.00800 0 + 53129 TIP3 9621 TIP3 H2 HT 0.417000 1.00800 0 + 53130 TIP3 9622 TIP3 OH2 OT -0.834000 15.9994 0 + 53131 TIP3 9622 TIP3 H1 HT 0.417000 1.00800 0 + 53132 TIP3 9622 TIP3 H2 HT 0.417000 1.00800 0 + 53133 TIP3 9623 TIP3 OH2 OT -0.834000 15.9994 0 + 53134 TIP3 9623 TIP3 H1 HT 0.417000 1.00800 0 + 53135 TIP3 9623 TIP3 H2 HT 0.417000 1.00800 0 + 53136 TIP3 9624 TIP3 OH2 OT -0.834000 15.9994 0 + 53137 TIP3 9624 TIP3 H1 HT 0.417000 1.00800 0 + 53138 TIP3 9624 TIP3 H2 HT 0.417000 1.00800 0 + 53139 TIP3 9625 TIP3 OH2 OT -0.834000 15.9994 0 + 53140 TIP3 9625 TIP3 H1 HT 0.417000 1.00800 0 + 53141 TIP3 9625 TIP3 H2 HT 0.417000 1.00800 0 + 53142 TIP3 9626 TIP3 OH2 OT -0.834000 15.9994 0 + 53143 TIP3 9626 TIP3 H1 HT 0.417000 1.00800 0 + 53144 TIP3 9626 TIP3 H2 HT 0.417000 1.00800 0 + 53145 TIP3 9627 TIP3 OH2 OT -0.834000 15.9994 0 + 53146 TIP3 9627 TIP3 H1 HT 0.417000 1.00800 0 + 53147 TIP3 9627 TIP3 H2 HT 0.417000 1.00800 0 + 53148 TIP3 9628 TIP3 OH2 OT -0.834000 15.9994 0 + 53149 TIP3 9628 TIP3 H1 HT 0.417000 1.00800 0 + 53150 TIP3 9628 TIP3 H2 HT 0.417000 1.00800 0 + 53151 TIP3 9629 TIP3 OH2 OT -0.834000 15.9994 0 + 53152 TIP3 9629 TIP3 H1 HT 0.417000 1.00800 0 + 53153 TIP3 9629 TIP3 H2 HT 0.417000 1.00800 0 + 53154 TIP3 9630 TIP3 OH2 OT -0.834000 15.9994 0 + 53155 TIP3 9630 TIP3 H1 HT 0.417000 1.00800 0 + 53156 TIP3 9630 TIP3 H2 HT 0.417000 1.00800 0 + 53157 TIP3 9631 TIP3 OH2 OT -0.834000 15.9994 0 + 53158 TIP3 9631 TIP3 H1 HT 0.417000 1.00800 0 + 53159 TIP3 9631 TIP3 H2 HT 0.417000 1.00800 0 + 53160 TIP3 9632 TIP3 OH2 OT -0.834000 15.9994 0 + 53161 TIP3 9632 TIP3 H1 HT 0.417000 1.00800 0 + 53162 TIP3 9632 TIP3 H2 HT 0.417000 1.00800 0 + 53163 TIP3 9633 TIP3 OH2 OT -0.834000 15.9994 0 + 53164 TIP3 9633 TIP3 H1 HT 0.417000 1.00800 0 + 53165 TIP3 9633 TIP3 H2 HT 0.417000 1.00800 0 + 53166 TIP3 9634 TIP3 OH2 OT -0.834000 15.9994 0 + 53167 TIP3 9634 TIP3 H1 HT 0.417000 1.00800 0 + 53168 TIP3 9634 TIP3 H2 HT 0.417000 1.00800 0 + 53169 TIP3 9635 TIP3 OH2 OT -0.834000 15.9994 0 + 53170 TIP3 9635 TIP3 H1 HT 0.417000 1.00800 0 + 53171 TIP3 9635 TIP3 H2 HT 0.417000 1.00800 0 + 53172 TIP3 9636 TIP3 OH2 OT -0.834000 15.9994 0 + 53173 TIP3 9636 TIP3 H1 HT 0.417000 1.00800 0 + 53174 TIP3 9636 TIP3 H2 HT 0.417000 1.00800 0 + 53175 TIP3 9637 TIP3 OH2 OT -0.834000 15.9994 0 + 53176 TIP3 9637 TIP3 H1 HT 0.417000 1.00800 0 + 53177 TIP3 9637 TIP3 H2 HT 0.417000 1.00800 0 + 53178 TIP3 9638 TIP3 OH2 OT -0.834000 15.9994 0 + 53179 TIP3 9638 TIP3 H1 HT 0.417000 1.00800 0 + 53180 TIP3 9638 TIP3 H2 HT 0.417000 1.00800 0 + 53181 TIP3 9639 TIP3 OH2 OT -0.834000 15.9994 0 + 53182 TIP3 9639 TIP3 H1 HT 0.417000 1.00800 0 + 53183 TIP3 9639 TIP3 H2 HT 0.417000 1.00800 0 + 53184 TIP3 9640 TIP3 OH2 OT -0.834000 15.9994 0 + 53185 TIP3 9640 TIP3 H1 HT 0.417000 1.00800 0 + 53186 TIP3 9640 TIP3 H2 HT 0.417000 1.00800 0 + 53187 TIP3 9641 TIP3 OH2 OT -0.834000 15.9994 0 + 53188 TIP3 9641 TIP3 H1 HT 0.417000 1.00800 0 + 53189 TIP3 9641 TIP3 H2 HT 0.417000 1.00800 0 + 53190 TIP3 9642 TIP3 OH2 OT -0.834000 15.9994 0 + 53191 TIP3 9642 TIP3 H1 HT 0.417000 1.00800 0 + 53192 TIP3 9642 TIP3 H2 HT 0.417000 1.00800 0 + 53193 TIP3 9643 TIP3 OH2 OT -0.834000 15.9994 0 + 53194 TIP3 9643 TIP3 H1 HT 0.417000 1.00800 0 + 53195 TIP3 9643 TIP3 H2 HT 0.417000 1.00800 0 + 53196 TIP3 9644 TIP3 OH2 OT -0.834000 15.9994 0 + 53197 TIP3 9644 TIP3 H1 HT 0.417000 1.00800 0 + 53198 TIP3 9644 TIP3 H2 HT 0.417000 1.00800 0 + 53199 TIP3 9645 TIP3 OH2 OT -0.834000 15.9994 0 + 53200 TIP3 9645 TIP3 H1 HT 0.417000 1.00800 0 + 53201 TIP3 9645 TIP3 H2 HT 0.417000 1.00800 0 + 53202 TIP3 9646 TIP3 OH2 OT -0.834000 15.9994 0 + 53203 TIP3 9646 TIP3 H1 HT 0.417000 1.00800 0 + 53204 TIP3 9646 TIP3 H2 HT 0.417000 1.00800 0 + 53205 TIP3 9647 TIP3 OH2 OT -0.834000 15.9994 0 + 53206 TIP3 9647 TIP3 H1 HT 0.417000 1.00800 0 + 53207 TIP3 9647 TIP3 H2 HT 0.417000 1.00800 0 + 53208 TIP3 9648 TIP3 OH2 OT -0.834000 15.9994 0 + 53209 TIP3 9648 TIP3 H1 HT 0.417000 1.00800 0 + 53210 TIP3 9648 TIP3 H2 HT 0.417000 1.00800 0 + 53211 TIP3 9649 TIP3 OH2 OT -0.834000 15.9994 0 + 53212 TIP3 9649 TIP3 H1 HT 0.417000 1.00800 0 + 53213 TIP3 9649 TIP3 H2 HT 0.417000 1.00800 0 + 53214 TIP3 9650 TIP3 OH2 OT -0.834000 15.9994 0 + 53215 TIP3 9650 TIP3 H1 HT 0.417000 1.00800 0 + 53216 TIP3 9650 TIP3 H2 HT 0.417000 1.00800 0 + 53217 TIP3 9651 TIP3 OH2 OT -0.834000 15.9994 0 + 53218 TIP3 9651 TIP3 H1 HT 0.417000 1.00800 0 + 53219 TIP3 9651 TIP3 H2 HT 0.417000 1.00800 0 + 53220 TIP3 9652 TIP3 OH2 OT -0.834000 15.9994 0 + 53221 TIP3 9652 TIP3 H1 HT 0.417000 1.00800 0 + 53222 TIP3 9652 TIP3 H2 HT 0.417000 1.00800 0 + 53223 TIP3 9653 TIP3 OH2 OT -0.834000 15.9994 0 + 53224 TIP3 9653 TIP3 H1 HT 0.417000 1.00800 0 + 53225 TIP3 9653 TIP3 H2 HT 0.417000 1.00800 0 + 53226 TIP3 9654 TIP3 OH2 OT -0.834000 15.9994 0 + 53227 TIP3 9654 TIP3 H1 HT 0.417000 1.00800 0 + 53228 TIP3 9654 TIP3 H2 HT 0.417000 1.00800 0 + 53229 TIP3 9655 TIP3 OH2 OT -0.834000 15.9994 0 + 53230 TIP3 9655 TIP3 H1 HT 0.417000 1.00800 0 + 53231 TIP3 9655 TIP3 H2 HT 0.417000 1.00800 0 + 53232 TIP3 9656 TIP3 OH2 OT -0.834000 15.9994 0 + 53233 TIP3 9656 TIP3 H1 HT 0.417000 1.00800 0 + 53234 TIP3 9656 TIP3 H2 HT 0.417000 1.00800 0 + 53235 TIP3 9657 TIP3 OH2 OT -0.834000 15.9994 0 + 53236 TIP3 9657 TIP3 H1 HT 0.417000 1.00800 0 + 53237 TIP3 9657 TIP3 H2 HT 0.417000 1.00800 0 + 53238 TIP3 9658 TIP3 OH2 OT -0.834000 15.9994 0 + 53239 TIP3 9658 TIP3 H1 HT 0.417000 1.00800 0 + 53240 TIP3 9658 TIP3 H2 HT 0.417000 1.00800 0 + 53241 TIP3 9659 TIP3 OH2 OT -0.834000 15.9994 0 + 53242 TIP3 9659 TIP3 H1 HT 0.417000 1.00800 0 + 53243 TIP3 9659 TIP3 H2 HT 0.417000 1.00800 0 + 53244 TIP3 9660 TIP3 OH2 OT -0.834000 15.9994 0 + 53245 TIP3 9660 TIP3 H1 HT 0.417000 1.00800 0 + 53246 TIP3 9660 TIP3 H2 HT 0.417000 1.00800 0 + 53247 TIP3 9661 TIP3 OH2 OT -0.834000 15.9994 0 + 53248 TIP3 9661 TIP3 H1 HT 0.417000 1.00800 0 + 53249 TIP3 9661 TIP3 H2 HT 0.417000 1.00800 0 + 53250 TIP3 9662 TIP3 OH2 OT -0.834000 15.9994 0 + 53251 TIP3 9662 TIP3 H1 HT 0.417000 1.00800 0 + 53252 TIP3 9662 TIP3 H2 HT 0.417000 1.00800 0 + 53253 TIP3 9663 TIP3 OH2 OT -0.834000 15.9994 0 + 53254 TIP3 9663 TIP3 H1 HT 0.417000 1.00800 0 + 53255 TIP3 9663 TIP3 H2 HT 0.417000 1.00800 0 + 53256 TIP3 9664 TIP3 OH2 OT -0.834000 15.9994 0 + 53257 TIP3 9664 TIP3 H1 HT 0.417000 1.00800 0 + 53258 TIP3 9664 TIP3 H2 HT 0.417000 1.00800 0 + 53259 TIP3 9665 TIP3 OH2 OT -0.834000 15.9994 0 + 53260 TIP3 9665 TIP3 H1 HT 0.417000 1.00800 0 + 53261 TIP3 9665 TIP3 H2 HT 0.417000 1.00800 0 + 53262 TIP3 9666 TIP3 OH2 OT -0.834000 15.9994 0 + 53263 TIP3 9666 TIP3 H1 HT 0.417000 1.00800 0 + 53264 TIP3 9666 TIP3 H2 HT 0.417000 1.00800 0 + 53265 TIP3 9667 TIP3 OH2 OT -0.834000 15.9994 0 + 53266 TIP3 9667 TIP3 H1 HT 0.417000 1.00800 0 + 53267 TIP3 9667 TIP3 H2 HT 0.417000 1.00800 0 + 53268 TIP3 9668 TIP3 OH2 OT -0.834000 15.9994 0 + 53269 TIP3 9668 TIP3 H1 HT 0.417000 1.00800 0 + 53270 TIP3 9668 TIP3 H2 HT 0.417000 1.00800 0 + 53271 TIP3 9669 TIP3 OH2 OT -0.834000 15.9994 0 + 53272 TIP3 9669 TIP3 H1 HT 0.417000 1.00800 0 + 53273 TIP3 9669 TIP3 H2 HT 0.417000 1.00800 0 + 53274 TIP3 9670 TIP3 OH2 OT -0.834000 15.9994 0 + 53275 TIP3 9670 TIP3 H1 HT 0.417000 1.00800 0 + 53276 TIP3 9670 TIP3 H2 HT 0.417000 1.00800 0 + 53277 TIP3 9671 TIP3 OH2 OT -0.834000 15.9994 0 + 53278 TIP3 9671 TIP3 H1 HT 0.417000 1.00800 0 + 53279 TIP3 9671 TIP3 H2 HT 0.417000 1.00800 0 + 53280 TIP3 9672 TIP3 OH2 OT -0.834000 15.9994 0 + 53281 TIP3 9672 TIP3 H1 HT 0.417000 1.00800 0 + 53282 TIP3 9672 TIP3 H2 HT 0.417000 1.00800 0 + 53283 TIP3 9673 TIP3 OH2 OT -0.834000 15.9994 0 + 53284 TIP3 9673 TIP3 H1 HT 0.417000 1.00800 0 + 53285 TIP3 9673 TIP3 H2 HT 0.417000 1.00800 0 + 53286 TIP3 9674 TIP3 OH2 OT -0.834000 15.9994 0 + 53287 TIP3 9674 TIP3 H1 HT 0.417000 1.00800 0 + 53288 TIP3 9674 TIP3 H2 HT 0.417000 1.00800 0 + 53289 TIP3 9675 TIP3 OH2 OT -0.834000 15.9994 0 + 53290 TIP3 9675 TIP3 H1 HT 0.417000 1.00800 0 + 53291 TIP3 9675 TIP3 H2 HT 0.417000 1.00800 0 + 53292 TIP3 9676 TIP3 OH2 OT -0.834000 15.9994 0 + 53293 TIP3 9676 TIP3 H1 HT 0.417000 1.00800 0 + 53294 TIP3 9676 TIP3 H2 HT 0.417000 1.00800 0 + 53295 TIP3 9677 TIP3 OH2 OT -0.834000 15.9994 0 + 53296 TIP3 9677 TIP3 H1 HT 0.417000 1.00800 0 + 53297 TIP3 9677 TIP3 H2 HT 0.417000 1.00800 0 + 53298 TIP3 9678 TIP3 OH2 OT -0.834000 15.9994 0 + 53299 TIP3 9678 TIP3 H1 HT 0.417000 1.00800 0 + 53300 TIP3 9678 TIP3 H2 HT 0.417000 1.00800 0 + 53301 TIP3 9679 TIP3 OH2 OT -0.834000 15.9994 0 + 53302 TIP3 9679 TIP3 H1 HT 0.417000 1.00800 0 + 53303 TIP3 9679 TIP3 H2 HT 0.417000 1.00800 0 + 53304 TIP3 9680 TIP3 OH2 OT -0.834000 15.9994 0 + 53305 TIP3 9680 TIP3 H1 HT 0.417000 1.00800 0 + 53306 TIP3 9680 TIP3 H2 HT 0.417000 1.00800 0 + 53307 TIP3 9681 TIP3 OH2 OT -0.834000 15.9994 0 + 53308 TIP3 9681 TIP3 H1 HT 0.417000 1.00800 0 + 53309 TIP3 9681 TIP3 H2 HT 0.417000 1.00800 0 + 53310 TIP3 9682 TIP3 OH2 OT -0.834000 15.9994 0 + 53311 TIP3 9682 TIP3 H1 HT 0.417000 1.00800 0 + 53312 TIP3 9682 TIP3 H2 HT 0.417000 1.00800 0 + 53313 TIP3 9683 TIP3 OH2 OT -0.834000 15.9994 0 + 53314 TIP3 9683 TIP3 H1 HT 0.417000 1.00800 0 + 53315 TIP3 9683 TIP3 H2 HT 0.417000 1.00800 0 + 53316 TIP3 9684 TIP3 OH2 OT -0.834000 15.9994 0 + 53317 TIP3 9684 TIP3 H1 HT 0.417000 1.00800 0 + 53318 TIP3 9684 TIP3 H2 HT 0.417000 1.00800 0 + 53319 TIP3 9685 TIP3 OH2 OT -0.834000 15.9994 0 + 53320 TIP3 9685 TIP3 H1 HT 0.417000 1.00800 0 + 53321 TIP3 9685 TIP3 H2 HT 0.417000 1.00800 0 + 53322 TIP3 9686 TIP3 OH2 OT -0.834000 15.9994 0 + 53323 TIP3 9686 TIP3 H1 HT 0.417000 1.00800 0 + 53324 TIP3 9686 TIP3 H2 HT 0.417000 1.00800 0 + 53325 TIP3 9687 TIP3 OH2 OT -0.834000 15.9994 0 + 53326 TIP3 9687 TIP3 H1 HT 0.417000 1.00800 0 + 53327 TIP3 9687 TIP3 H2 HT 0.417000 1.00800 0 + 53328 TIP3 9688 TIP3 OH2 OT -0.834000 15.9994 0 + 53329 TIP3 9688 TIP3 H1 HT 0.417000 1.00800 0 + 53330 TIP3 9688 TIP3 H2 HT 0.417000 1.00800 0 + 53331 TIP3 9689 TIP3 OH2 OT -0.834000 15.9994 0 + 53332 TIP3 9689 TIP3 H1 HT 0.417000 1.00800 0 + 53333 TIP3 9689 TIP3 H2 HT 0.417000 1.00800 0 + 53334 TIP3 9690 TIP3 OH2 OT -0.834000 15.9994 0 + 53335 TIP3 9690 TIP3 H1 HT 0.417000 1.00800 0 + 53336 TIP3 9690 TIP3 H2 HT 0.417000 1.00800 0 + 53337 TIP3 9691 TIP3 OH2 OT -0.834000 15.9994 0 + 53338 TIP3 9691 TIP3 H1 HT 0.417000 1.00800 0 + 53339 TIP3 9691 TIP3 H2 HT 0.417000 1.00800 0 + 53340 TIP3 9692 TIP3 OH2 OT -0.834000 15.9994 0 + 53341 TIP3 9692 TIP3 H1 HT 0.417000 1.00800 0 + 53342 TIP3 9692 TIP3 H2 HT 0.417000 1.00800 0 + 53343 TIP3 9693 TIP3 OH2 OT -0.834000 15.9994 0 + 53344 TIP3 9693 TIP3 H1 HT 0.417000 1.00800 0 + 53345 TIP3 9693 TIP3 H2 HT 0.417000 1.00800 0 + 53346 TIP3 9694 TIP3 OH2 OT -0.834000 15.9994 0 + 53347 TIP3 9694 TIP3 H1 HT 0.417000 1.00800 0 + 53348 TIP3 9694 TIP3 H2 HT 0.417000 1.00800 0 + 53349 TIP3 9695 TIP3 OH2 OT -0.834000 15.9994 0 + 53350 TIP3 9695 TIP3 H1 HT 0.417000 1.00800 0 + 53351 TIP3 9695 TIP3 H2 HT 0.417000 1.00800 0 + 53352 TIP3 9696 TIP3 OH2 OT -0.834000 15.9994 0 + 53353 TIP3 9696 TIP3 H1 HT 0.417000 1.00800 0 + 53354 TIP3 9696 TIP3 H2 HT 0.417000 1.00800 0 + 53355 TIP3 9697 TIP3 OH2 OT -0.834000 15.9994 0 + 53356 TIP3 9697 TIP3 H1 HT 0.417000 1.00800 0 + 53357 TIP3 9697 TIP3 H2 HT 0.417000 1.00800 0 + 53358 TIP3 9698 TIP3 OH2 OT -0.834000 15.9994 0 + 53359 TIP3 9698 TIP3 H1 HT 0.417000 1.00800 0 + 53360 TIP3 9698 TIP3 H2 HT 0.417000 1.00800 0 + 53361 TIP3 9699 TIP3 OH2 OT -0.834000 15.9994 0 + 53362 TIP3 9699 TIP3 H1 HT 0.417000 1.00800 0 + 53363 TIP3 9699 TIP3 H2 HT 0.417000 1.00800 0 + 53364 TIP3 9700 TIP3 OH2 OT -0.834000 15.9994 0 + 53365 TIP3 9700 TIP3 H1 HT 0.417000 1.00800 0 + 53366 TIP3 9700 TIP3 H2 HT 0.417000 1.00800 0 + 53367 TIP3 9701 TIP3 OH2 OT -0.834000 15.9994 0 + 53368 TIP3 9701 TIP3 H1 HT 0.417000 1.00800 0 + 53369 TIP3 9701 TIP3 H2 HT 0.417000 1.00800 0 + 53370 TIP3 9702 TIP3 OH2 OT -0.834000 15.9994 0 + 53371 TIP3 9702 TIP3 H1 HT 0.417000 1.00800 0 + 53372 TIP3 9702 TIP3 H2 HT 0.417000 1.00800 0 + 53373 TIP3 9703 TIP3 OH2 OT -0.834000 15.9994 0 + 53374 TIP3 9703 TIP3 H1 HT 0.417000 1.00800 0 + 53375 TIP3 9703 TIP3 H2 HT 0.417000 1.00800 0 + 53376 TIP3 9704 TIP3 OH2 OT -0.834000 15.9994 0 + 53377 TIP3 9704 TIP3 H1 HT 0.417000 1.00800 0 + 53378 TIP3 9704 TIP3 H2 HT 0.417000 1.00800 0 + 53379 TIP3 9705 TIP3 OH2 OT -0.834000 15.9994 0 + 53380 TIP3 9705 TIP3 H1 HT 0.417000 1.00800 0 + 53381 TIP3 9705 TIP3 H2 HT 0.417000 1.00800 0 + 53382 TIP3 9706 TIP3 OH2 OT -0.834000 15.9994 0 + 53383 TIP3 9706 TIP3 H1 HT 0.417000 1.00800 0 + 53384 TIP3 9706 TIP3 H2 HT 0.417000 1.00800 0 + 53385 TIP3 9707 TIP3 OH2 OT -0.834000 15.9994 0 + 53386 TIP3 9707 TIP3 H1 HT 0.417000 1.00800 0 + 53387 TIP3 9707 TIP3 H2 HT 0.417000 1.00800 0 + 53388 TIP3 9708 TIP3 OH2 OT -0.834000 15.9994 0 + 53389 TIP3 9708 TIP3 H1 HT 0.417000 1.00800 0 + 53390 TIP3 9708 TIP3 H2 HT 0.417000 1.00800 0 + 53391 TIP3 9709 TIP3 OH2 OT -0.834000 15.9994 0 + 53392 TIP3 9709 TIP3 H1 HT 0.417000 1.00800 0 + 53393 TIP3 9709 TIP3 H2 HT 0.417000 1.00800 0 + 53394 TIP3 9710 TIP3 OH2 OT -0.834000 15.9994 0 + 53395 TIP3 9710 TIP3 H1 HT 0.417000 1.00800 0 + 53396 TIP3 9710 TIP3 H2 HT 0.417000 1.00800 0 + 53397 TIP3 9711 TIP3 OH2 OT -0.834000 15.9994 0 + 53398 TIP3 9711 TIP3 H1 HT 0.417000 1.00800 0 + 53399 TIP3 9711 TIP3 H2 HT 0.417000 1.00800 0 + 53400 TIP3 9712 TIP3 OH2 OT -0.834000 15.9994 0 + 53401 TIP3 9712 TIP3 H1 HT 0.417000 1.00800 0 + 53402 TIP3 9712 TIP3 H2 HT 0.417000 1.00800 0 + 53403 TIP3 9713 TIP3 OH2 OT -0.834000 15.9994 0 + 53404 TIP3 9713 TIP3 H1 HT 0.417000 1.00800 0 + 53405 TIP3 9713 TIP3 H2 HT 0.417000 1.00800 0 + 53406 TIP3 9714 TIP3 OH2 OT -0.834000 15.9994 0 + 53407 TIP3 9714 TIP3 H1 HT 0.417000 1.00800 0 + 53408 TIP3 9714 TIP3 H2 HT 0.417000 1.00800 0 + 53409 TIP3 9715 TIP3 OH2 OT -0.834000 15.9994 0 + 53410 TIP3 9715 TIP3 H1 HT 0.417000 1.00800 0 + 53411 TIP3 9715 TIP3 H2 HT 0.417000 1.00800 0 + 53412 TIP3 9716 TIP3 OH2 OT -0.834000 15.9994 0 + 53413 TIP3 9716 TIP3 H1 HT 0.417000 1.00800 0 + 53414 TIP3 9716 TIP3 H2 HT 0.417000 1.00800 0 + 53415 TIP3 9717 TIP3 OH2 OT -0.834000 15.9994 0 + 53416 TIP3 9717 TIP3 H1 HT 0.417000 1.00800 0 + 53417 TIP3 9717 TIP3 H2 HT 0.417000 1.00800 0 + 53418 TIP3 9718 TIP3 OH2 OT -0.834000 15.9994 0 + 53419 TIP3 9718 TIP3 H1 HT 0.417000 1.00800 0 + 53420 TIP3 9718 TIP3 H2 HT 0.417000 1.00800 0 + 53421 TIP3 9719 TIP3 OH2 OT -0.834000 15.9994 0 + 53422 TIP3 9719 TIP3 H1 HT 0.417000 1.00800 0 + 53423 TIP3 9719 TIP3 H2 HT 0.417000 1.00800 0 + 53424 TIP3 9720 TIP3 OH2 OT -0.834000 15.9994 0 + 53425 TIP3 9720 TIP3 H1 HT 0.417000 1.00800 0 + 53426 TIP3 9720 TIP3 H2 HT 0.417000 1.00800 0 + 53427 TIP3 9721 TIP3 OH2 OT -0.834000 15.9994 0 + 53428 TIP3 9721 TIP3 H1 HT 0.417000 1.00800 0 + 53429 TIP3 9721 TIP3 H2 HT 0.417000 1.00800 0 + 53430 TIP3 9722 TIP3 OH2 OT -0.834000 15.9994 0 + 53431 TIP3 9722 TIP3 H1 HT 0.417000 1.00800 0 + 53432 TIP3 9722 TIP3 H2 HT 0.417000 1.00800 0 + 53433 TIP3 9723 TIP3 OH2 OT -0.834000 15.9994 0 + 53434 TIP3 9723 TIP3 H1 HT 0.417000 1.00800 0 + 53435 TIP3 9723 TIP3 H2 HT 0.417000 1.00800 0 + 53436 TIP3 9724 TIP3 OH2 OT -0.834000 15.9994 0 + 53437 TIP3 9724 TIP3 H1 HT 0.417000 1.00800 0 + 53438 TIP3 9724 TIP3 H2 HT 0.417000 1.00800 0 + 53439 TIP3 9725 TIP3 OH2 OT -0.834000 15.9994 0 + 53440 TIP3 9725 TIP3 H1 HT 0.417000 1.00800 0 + 53441 TIP3 9725 TIP3 H2 HT 0.417000 1.00800 0 + 53442 TIP3 9726 TIP3 OH2 OT -0.834000 15.9994 0 + 53443 TIP3 9726 TIP3 H1 HT 0.417000 1.00800 0 + 53444 TIP3 9726 TIP3 H2 HT 0.417000 1.00800 0 + 53445 TIP3 9727 TIP3 OH2 OT -0.834000 15.9994 0 + 53446 TIP3 9727 TIP3 H1 HT 0.417000 1.00800 0 + 53447 TIP3 9727 TIP3 H2 HT 0.417000 1.00800 0 + 53448 TIP3 9728 TIP3 OH2 OT -0.834000 15.9994 0 + 53449 TIP3 9728 TIP3 H1 HT 0.417000 1.00800 0 + 53450 TIP3 9728 TIP3 H2 HT 0.417000 1.00800 0 + 53451 TIP3 9729 TIP3 OH2 OT -0.834000 15.9994 0 + 53452 TIP3 9729 TIP3 H1 HT 0.417000 1.00800 0 + 53453 TIP3 9729 TIP3 H2 HT 0.417000 1.00800 0 + 53454 TIP3 9730 TIP3 OH2 OT -0.834000 15.9994 0 + 53455 TIP3 9730 TIP3 H1 HT 0.417000 1.00800 0 + 53456 TIP3 9730 TIP3 H2 HT 0.417000 1.00800 0 + 53457 TIP3 9731 TIP3 OH2 OT -0.834000 15.9994 0 + 53458 TIP3 9731 TIP3 H1 HT 0.417000 1.00800 0 + 53459 TIP3 9731 TIP3 H2 HT 0.417000 1.00800 0 + 53460 TIP3 9732 TIP3 OH2 OT -0.834000 15.9994 0 + 53461 TIP3 9732 TIP3 H1 HT 0.417000 1.00800 0 + 53462 TIP3 9732 TIP3 H2 HT 0.417000 1.00800 0 + 53463 TIP3 9733 TIP3 OH2 OT -0.834000 15.9994 0 + 53464 TIP3 9733 TIP3 H1 HT 0.417000 1.00800 0 + 53465 TIP3 9733 TIP3 H2 HT 0.417000 1.00800 0 + 53466 TIP3 9734 TIP3 OH2 OT -0.834000 15.9994 0 + 53467 TIP3 9734 TIP3 H1 HT 0.417000 1.00800 0 + 53468 TIP3 9734 TIP3 H2 HT 0.417000 1.00800 0 + 53469 TIP3 9735 TIP3 OH2 OT -0.834000 15.9994 0 + 53470 TIP3 9735 TIP3 H1 HT 0.417000 1.00800 0 + 53471 TIP3 9735 TIP3 H2 HT 0.417000 1.00800 0 + 53472 TIP3 9736 TIP3 OH2 OT -0.834000 15.9994 0 + 53473 TIP3 9736 TIP3 H1 HT 0.417000 1.00800 0 + 53474 TIP3 9736 TIP3 H2 HT 0.417000 1.00800 0 + 53475 TIP3 9737 TIP3 OH2 OT -0.834000 15.9994 0 + 53476 TIP3 9737 TIP3 H1 HT 0.417000 1.00800 0 + 53477 TIP3 9737 TIP3 H2 HT 0.417000 1.00800 0 + 53478 TIP3 9738 TIP3 OH2 OT -0.834000 15.9994 0 + 53479 TIP3 9738 TIP3 H1 HT 0.417000 1.00800 0 + 53480 TIP3 9738 TIP3 H2 HT 0.417000 1.00800 0 + 53481 TIP3 9739 TIP3 OH2 OT -0.834000 15.9994 0 + 53482 TIP3 9739 TIP3 H1 HT 0.417000 1.00800 0 + 53483 TIP3 9739 TIP3 H2 HT 0.417000 1.00800 0 + 53484 TIP3 9740 TIP3 OH2 OT -0.834000 15.9994 0 + 53485 TIP3 9740 TIP3 H1 HT 0.417000 1.00800 0 + 53486 TIP3 9740 TIP3 H2 HT 0.417000 1.00800 0 + 53487 TIP3 9741 TIP3 OH2 OT -0.834000 15.9994 0 + 53488 TIP3 9741 TIP3 H1 HT 0.417000 1.00800 0 + 53489 TIP3 9741 TIP3 H2 HT 0.417000 1.00800 0 + 53490 TIP3 9742 TIP3 OH2 OT -0.834000 15.9994 0 + 53491 TIP3 9742 TIP3 H1 HT 0.417000 1.00800 0 + 53492 TIP3 9742 TIP3 H2 HT 0.417000 1.00800 0 + 53493 TIP3 9743 TIP3 OH2 OT -0.834000 15.9994 0 + 53494 TIP3 9743 TIP3 H1 HT 0.417000 1.00800 0 + 53495 TIP3 9743 TIP3 H2 HT 0.417000 1.00800 0 + 53496 TIP3 9744 TIP3 OH2 OT -0.834000 15.9994 0 + 53497 TIP3 9744 TIP3 H1 HT 0.417000 1.00800 0 + 53498 TIP3 9744 TIP3 H2 HT 0.417000 1.00800 0 + 53499 TIP3 9745 TIP3 OH2 OT -0.834000 15.9994 0 + 53500 TIP3 9745 TIP3 H1 HT 0.417000 1.00800 0 + 53501 TIP3 9745 TIP3 H2 HT 0.417000 1.00800 0 + 53502 TIP3 9746 TIP3 OH2 OT -0.834000 15.9994 0 + 53503 TIP3 9746 TIP3 H1 HT 0.417000 1.00800 0 + 53504 TIP3 9746 TIP3 H2 HT 0.417000 1.00800 0 + 53505 TIP3 9747 TIP3 OH2 OT -0.834000 15.9994 0 + 53506 TIP3 9747 TIP3 H1 HT 0.417000 1.00800 0 + 53507 TIP3 9747 TIP3 H2 HT 0.417000 1.00800 0 + 53508 TIP3 9748 TIP3 OH2 OT -0.834000 15.9994 0 + 53509 TIP3 9748 TIP3 H1 HT 0.417000 1.00800 0 + 53510 TIP3 9748 TIP3 H2 HT 0.417000 1.00800 0 + 53511 TIP3 9749 TIP3 OH2 OT -0.834000 15.9994 0 + 53512 TIP3 9749 TIP3 H1 HT 0.417000 1.00800 0 + 53513 TIP3 9749 TIP3 H2 HT 0.417000 1.00800 0 + 53514 TIP3 9750 TIP3 OH2 OT -0.834000 15.9994 0 + 53515 TIP3 9750 TIP3 H1 HT 0.417000 1.00800 0 + 53516 TIP3 9750 TIP3 H2 HT 0.417000 1.00800 0 + 53517 TIP3 9751 TIP3 OH2 OT -0.834000 15.9994 0 + 53518 TIP3 9751 TIP3 H1 HT 0.417000 1.00800 0 + 53519 TIP3 9751 TIP3 H2 HT 0.417000 1.00800 0 + 53520 TIP3 9752 TIP3 OH2 OT -0.834000 15.9994 0 + 53521 TIP3 9752 TIP3 H1 HT 0.417000 1.00800 0 + 53522 TIP3 9752 TIP3 H2 HT 0.417000 1.00800 0 + 53523 TIP3 9753 TIP3 OH2 OT -0.834000 15.9994 0 + 53524 TIP3 9753 TIP3 H1 HT 0.417000 1.00800 0 + 53525 TIP3 9753 TIP3 H2 HT 0.417000 1.00800 0 + 53526 TIP3 9754 TIP3 OH2 OT -0.834000 15.9994 0 + 53527 TIP3 9754 TIP3 H1 HT 0.417000 1.00800 0 + 53528 TIP3 9754 TIP3 H2 HT 0.417000 1.00800 0 + 53529 TIP3 9755 TIP3 OH2 OT -0.834000 15.9994 0 + 53530 TIP3 9755 TIP3 H1 HT 0.417000 1.00800 0 + 53531 TIP3 9755 TIP3 H2 HT 0.417000 1.00800 0 + 53532 TIP3 9756 TIP3 OH2 OT -0.834000 15.9994 0 + 53533 TIP3 9756 TIP3 H1 HT 0.417000 1.00800 0 + 53534 TIP3 9756 TIP3 H2 HT 0.417000 1.00800 0 + 53535 TIP3 9757 TIP3 OH2 OT -0.834000 15.9994 0 + 53536 TIP3 9757 TIP3 H1 HT 0.417000 1.00800 0 + 53537 TIP3 9757 TIP3 H2 HT 0.417000 1.00800 0 + 53538 TIP3 9758 TIP3 OH2 OT -0.834000 15.9994 0 + 53539 TIP3 9758 TIP3 H1 HT 0.417000 1.00800 0 + 53540 TIP3 9758 TIP3 H2 HT 0.417000 1.00800 0 + 53541 TIP3 9759 TIP3 OH2 OT -0.834000 15.9994 0 + 53542 TIP3 9759 TIP3 H1 HT 0.417000 1.00800 0 + 53543 TIP3 9759 TIP3 H2 HT 0.417000 1.00800 0 + 53544 TIP3 9760 TIP3 OH2 OT -0.834000 15.9994 0 + 53545 TIP3 9760 TIP3 H1 HT 0.417000 1.00800 0 + 53546 TIP3 9760 TIP3 H2 HT 0.417000 1.00800 0 + 53547 TIP3 9761 TIP3 OH2 OT -0.834000 15.9994 0 + 53548 TIP3 9761 TIP3 H1 HT 0.417000 1.00800 0 + 53549 TIP3 9761 TIP3 H2 HT 0.417000 1.00800 0 + 53550 TIP3 9762 TIP3 OH2 OT -0.834000 15.9994 0 + 53551 TIP3 9762 TIP3 H1 HT 0.417000 1.00800 0 + 53552 TIP3 9762 TIP3 H2 HT 0.417000 1.00800 0 + 53553 TIP3 9763 TIP3 OH2 OT -0.834000 15.9994 0 + 53554 TIP3 9763 TIP3 H1 HT 0.417000 1.00800 0 + 53555 TIP3 9763 TIP3 H2 HT 0.417000 1.00800 0 + 53556 TIP3 9764 TIP3 OH2 OT -0.834000 15.9994 0 + 53557 TIP3 9764 TIP3 H1 HT 0.417000 1.00800 0 + 53558 TIP3 9764 TIP3 H2 HT 0.417000 1.00800 0 + 53559 TIP3 9765 TIP3 OH2 OT -0.834000 15.9994 0 + 53560 TIP3 9765 TIP3 H1 HT 0.417000 1.00800 0 + 53561 TIP3 9765 TIP3 H2 HT 0.417000 1.00800 0 + 53562 TIP3 9766 TIP3 OH2 OT -0.834000 15.9994 0 + 53563 TIP3 9766 TIP3 H1 HT 0.417000 1.00800 0 + 53564 TIP3 9766 TIP3 H2 HT 0.417000 1.00800 0 + 53565 TIP3 9767 TIP3 OH2 OT -0.834000 15.9994 0 + 53566 TIP3 9767 TIP3 H1 HT 0.417000 1.00800 0 + 53567 TIP3 9767 TIP3 H2 HT 0.417000 1.00800 0 + 53568 TIP3 9768 TIP3 OH2 OT -0.834000 15.9994 0 + 53569 TIP3 9768 TIP3 H1 HT 0.417000 1.00800 0 + 53570 TIP3 9768 TIP3 H2 HT 0.417000 1.00800 0 + 53571 TIP3 9769 TIP3 OH2 OT -0.834000 15.9994 0 + 53572 TIP3 9769 TIP3 H1 HT 0.417000 1.00800 0 + 53573 TIP3 9769 TIP3 H2 HT 0.417000 1.00800 0 + 53574 TIP3 9770 TIP3 OH2 OT -0.834000 15.9994 0 + 53575 TIP3 9770 TIP3 H1 HT 0.417000 1.00800 0 + 53576 TIP3 9770 TIP3 H2 HT 0.417000 1.00800 0 + 53577 TIP3 9771 TIP3 OH2 OT -0.834000 15.9994 0 + 53578 TIP3 9771 TIP3 H1 HT 0.417000 1.00800 0 + 53579 TIP3 9771 TIP3 H2 HT 0.417000 1.00800 0 + 53580 TIP3 9772 TIP3 OH2 OT -0.834000 15.9994 0 + 53581 TIP3 9772 TIP3 H1 HT 0.417000 1.00800 0 + 53582 TIP3 9772 TIP3 H2 HT 0.417000 1.00800 0 + 53583 TIP3 9773 TIP3 OH2 OT -0.834000 15.9994 0 + 53584 TIP3 9773 TIP3 H1 HT 0.417000 1.00800 0 + 53585 TIP3 9773 TIP3 H2 HT 0.417000 1.00800 0 + 53586 TIP3 9774 TIP3 OH2 OT -0.834000 15.9994 0 + 53587 TIP3 9774 TIP3 H1 HT 0.417000 1.00800 0 + 53588 TIP3 9774 TIP3 H2 HT 0.417000 1.00800 0 + 53589 TIP3 9775 TIP3 OH2 OT -0.834000 15.9994 0 + 53590 TIP3 9775 TIP3 H1 HT 0.417000 1.00800 0 + 53591 TIP3 9775 TIP3 H2 HT 0.417000 1.00800 0 + 53592 TIP3 9776 TIP3 OH2 OT -0.834000 15.9994 0 + 53593 TIP3 9776 TIP3 H1 HT 0.417000 1.00800 0 + 53594 TIP3 9776 TIP3 H2 HT 0.417000 1.00800 0 + 53595 TIP3 9777 TIP3 OH2 OT -0.834000 15.9994 0 + 53596 TIP3 9777 TIP3 H1 HT 0.417000 1.00800 0 + 53597 TIP3 9777 TIP3 H2 HT 0.417000 1.00800 0 + 53598 TIP3 9778 TIP3 OH2 OT -0.834000 15.9994 0 + 53599 TIP3 9778 TIP3 H1 HT 0.417000 1.00800 0 + 53600 TIP3 9778 TIP3 H2 HT 0.417000 1.00800 0 + 53601 TIP3 9779 TIP3 OH2 OT -0.834000 15.9994 0 + 53602 TIP3 9779 TIP3 H1 HT 0.417000 1.00800 0 + 53603 TIP3 9779 TIP3 H2 HT 0.417000 1.00800 0 + 53604 TIP3 9780 TIP3 OH2 OT -0.834000 15.9994 0 + 53605 TIP3 9780 TIP3 H1 HT 0.417000 1.00800 0 + 53606 TIP3 9780 TIP3 H2 HT 0.417000 1.00800 0 + 53607 TIP3 9781 TIP3 OH2 OT -0.834000 15.9994 0 + 53608 TIP3 9781 TIP3 H1 HT 0.417000 1.00800 0 + 53609 TIP3 9781 TIP3 H2 HT 0.417000 1.00800 0 + 53610 TIP3 9782 TIP3 OH2 OT -0.834000 15.9994 0 + 53611 TIP3 9782 TIP3 H1 HT 0.417000 1.00800 0 + 53612 TIP3 9782 TIP3 H2 HT 0.417000 1.00800 0 + 53613 TIP3 9783 TIP3 OH2 OT -0.834000 15.9994 0 + 53614 TIP3 9783 TIP3 H1 HT 0.417000 1.00800 0 + 53615 TIP3 9783 TIP3 H2 HT 0.417000 1.00800 0 + 53616 TIP3 9784 TIP3 OH2 OT -0.834000 15.9994 0 + 53617 TIP3 9784 TIP3 H1 HT 0.417000 1.00800 0 + 53618 TIP3 9784 TIP3 H2 HT 0.417000 1.00800 0 + 53619 TIP3 9785 TIP3 OH2 OT -0.834000 15.9994 0 + 53620 TIP3 9785 TIP3 H1 HT 0.417000 1.00800 0 + 53621 TIP3 9785 TIP3 H2 HT 0.417000 1.00800 0 + 53622 TIP3 9786 TIP3 OH2 OT -0.834000 15.9994 0 + 53623 TIP3 9786 TIP3 H1 HT 0.417000 1.00800 0 + 53624 TIP3 9786 TIP3 H2 HT 0.417000 1.00800 0 + 53625 TIP3 9787 TIP3 OH2 OT -0.834000 15.9994 0 + 53626 TIP3 9787 TIP3 H1 HT 0.417000 1.00800 0 + 53627 TIP3 9787 TIP3 H2 HT 0.417000 1.00800 0 + 53628 TIP3 9788 TIP3 OH2 OT -0.834000 15.9994 0 + 53629 TIP3 9788 TIP3 H1 HT 0.417000 1.00800 0 + 53630 TIP3 9788 TIP3 H2 HT 0.417000 1.00800 0 + 53631 TIP3 9789 TIP3 OH2 OT -0.834000 15.9994 0 + 53632 TIP3 9789 TIP3 H1 HT 0.417000 1.00800 0 + 53633 TIP3 9789 TIP3 H2 HT 0.417000 1.00800 0 + 53634 TIP3 9790 TIP3 OH2 OT -0.834000 15.9994 0 + 53635 TIP3 9790 TIP3 H1 HT 0.417000 1.00800 0 + 53636 TIP3 9790 TIP3 H2 HT 0.417000 1.00800 0 + 53637 TIP3 9791 TIP3 OH2 OT -0.834000 15.9994 0 + 53638 TIP3 9791 TIP3 H1 HT 0.417000 1.00800 0 + 53639 TIP3 9791 TIP3 H2 HT 0.417000 1.00800 0 + 53640 TIP3 9792 TIP3 OH2 OT -0.834000 15.9994 0 + 53641 TIP3 9792 TIP3 H1 HT 0.417000 1.00800 0 + 53642 TIP3 9792 TIP3 H2 HT 0.417000 1.00800 0 + 53643 TIP3 9793 TIP3 OH2 OT -0.834000 15.9994 0 + 53644 TIP3 9793 TIP3 H1 HT 0.417000 1.00800 0 + 53645 TIP3 9793 TIP3 H2 HT 0.417000 1.00800 0 + 53646 TIP3 9794 TIP3 OH2 OT -0.834000 15.9994 0 + 53647 TIP3 9794 TIP3 H1 HT 0.417000 1.00800 0 + 53648 TIP3 9794 TIP3 H2 HT 0.417000 1.00800 0 + 53649 TIP3 9795 TIP3 OH2 OT -0.834000 15.9994 0 + 53650 TIP3 9795 TIP3 H1 HT 0.417000 1.00800 0 + 53651 TIP3 9795 TIP3 H2 HT 0.417000 1.00800 0 + 53652 TIP3 9796 TIP3 OH2 OT -0.834000 15.9994 0 + 53653 TIP3 9796 TIP3 H1 HT 0.417000 1.00800 0 + 53654 TIP3 9796 TIP3 H2 HT 0.417000 1.00800 0 + 53655 TIP3 9797 TIP3 OH2 OT -0.834000 15.9994 0 + 53656 TIP3 9797 TIP3 H1 HT 0.417000 1.00800 0 + 53657 TIP3 9797 TIP3 H2 HT 0.417000 1.00800 0 + 53658 TIP3 9798 TIP3 OH2 OT -0.834000 15.9994 0 + 53659 TIP3 9798 TIP3 H1 HT 0.417000 1.00800 0 + 53660 TIP3 9798 TIP3 H2 HT 0.417000 1.00800 0 + 53661 TIP3 9799 TIP3 OH2 OT -0.834000 15.9994 0 + 53662 TIP3 9799 TIP3 H1 HT 0.417000 1.00800 0 + 53663 TIP3 9799 TIP3 H2 HT 0.417000 1.00800 0 + 53664 TIP3 9800 TIP3 OH2 OT -0.834000 15.9994 0 + 53665 TIP3 9800 TIP3 H1 HT 0.417000 1.00800 0 + 53666 TIP3 9800 TIP3 H2 HT 0.417000 1.00800 0 + 53667 TIP3 9801 TIP3 OH2 OT -0.834000 15.9994 0 + 53668 TIP3 9801 TIP3 H1 HT 0.417000 1.00800 0 + 53669 TIP3 9801 TIP3 H2 HT 0.417000 1.00800 0 + 53670 TIP3 9802 TIP3 OH2 OT -0.834000 15.9994 0 + 53671 TIP3 9802 TIP3 H1 HT 0.417000 1.00800 0 + 53672 TIP3 9802 TIP3 H2 HT 0.417000 1.00800 0 + 53673 TIP3 9803 TIP3 OH2 OT -0.834000 15.9994 0 + 53674 TIP3 9803 TIP3 H1 HT 0.417000 1.00800 0 + 53675 TIP3 9803 TIP3 H2 HT 0.417000 1.00800 0 + 53676 TIP3 9804 TIP3 OH2 OT -0.834000 15.9994 0 + 53677 TIP3 9804 TIP3 H1 HT 0.417000 1.00800 0 + 53678 TIP3 9804 TIP3 H2 HT 0.417000 1.00800 0 + 53679 TIP3 9805 TIP3 OH2 OT -0.834000 15.9994 0 + 53680 TIP3 9805 TIP3 H1 HT 0.417000 1.00800 0 + 53681 TIP3 9805 TIP3 H2 HT 0.417000 1.00800 0 + 53682 TIP3 9806 TIP3 OH2 OT -0.834000 15.9994 0 + 53683 TIP3 9806 TIP3 H1 HT 0.417000 1.00800 0 + 53684 TIP3 9806 TIP3 H2 HT 0.417000 1.00800 0 + 53685 TIP3 9807 TIP3 OH2 OT -0.834000 15.9994 0 + 53686 TIP3 9807 TIP3 H1 HT 0.417000 1.00800 0 + 53687 TIP3 9807 TIP3 H2 HT 0.417000 1.00800 0 + 53688 TIP3 9808 TIP3 OH2 OT -0.834000 15.9994 0 + 53689 TIP3 9808 TIP3 H1 HT 0.417000 1.00800 0 + 53690 TIP3 9808 TIP3 H2 HT 0.417000 1.00800 0 + 53691 TIP3 9809 TIP3 OH2 OT -0.834000 15.9994 0 + 53692 TIP3 9809 TIP3 H1 HT 0.417000 1.00800 0 + 53693 TIP3 9809 TIP3 H2 HT 0.417000 1.00800 0 + 53694 TIP3 9810 TIP3 OH2 OT -0.834000 15.9994 0 + 53695 TIP3 9810 TIP3 H1 HT 0.417000 1.00800 0 + 53696 TIP3 9810 TIP3 H2 HT 0.417000 1.00800 0 + 53697 TIP3 9811 TIP3 OH2 OT -0.834000 15.9994 0 + 53698 TIP3 9811 TIP3 H1 HT 0.417000 1.00800 0 + 53699 TIP3 9811 TIP3 H2 HT 0.417000 1.00800 0 + 53700 TIP3 9812 TIP3 OH2 OT -0.834000 15.9994 0 + 53701 TIP3 9812 TIP3 H1 HT 0.417000 1.00800 0 + 53702 TIP3 9812 TIP3 H2 HT 0.417000 1.00800 0 + 53703 TIP3 9813 TIP3 OH2 OT -0.834000 15.9994 0 + 53704 TIP3 9813 TIP3 H1 HT 0.417000 1.00800 0 + 53705 TIP3 9813 TIP3 H2 HT 0.417000 1.00800 0 + 53706 TIP3 9814 TIP3 OH2 OT -0.834000 15.9994 0 + 53707 TIP3 9814 TIP3 H1 HT 0.417000 1.00800 0 + 53708 TIP3 9814 TIP3 H2 HT 0.417000 1.00800 0 + 53709 TIP3 9815 TIP3 OH2 OT -0.834000 15.9994 0 + 53710 TIP3 9815 TIP3 H1 HT 0.417000 1.00800 0 + 53711 TIP3 9815 TIP3 H2 HT 0.417000 1.00800 0 + 53712 TIP3 9816 TIP3 OH2 OT -0.834000 15.9994 0 + 53713 TIP3 9816 TIP3 H1 HT 0.417000 1.00800 0 + 53714 TIP3 9816 TIP3 H2 HT 0.417000 1.00800 0 + 53715 TIP3 9817 TIP3 OH2 OT -0.834000 15.9994 0 + 53716 TIP3 9817 TIP3 H1 HT 0.417000 1.00800 0 + 53717 TIP3 9817 TIP3 H2 HT 0.417000 1.00800 0 + 53718 TIP3 9818 TIP3 OH2 OT -0.834000 15.9994 0 + 53719 TIP3 9818 TIP3 H1 HT 0.417000 1.00800 0 + 53720 TIP3 9818 TIP3 H2 HT 0.417000 1.00800 0 + 53721 TIP3 9819 TIP3 OH2 OT -0.834000 15.9994 0 + 53722 TIP3 9819 TIP3 H1 HT 0.417000 1.00800 0 + 53723 TIP3 9819 TIP3 H2 HT 0.417000 1.00800 0 + 53724 TIP3 9820 TIP3 OH2 OT -0.834000 15.9994 0 + 53725 TIP3 9820 TIP3 H1 HT 0.417000 1.00800 0 + 53726 TIP3 9820 TIP3 H2 HT 0.417000 1.00800 0 + 53727 TIP3 9821 TIP3 OH2 OT -0.834000 15.9994 0 + 53728 TIP3 9821 TIP3 H1 HT 0.417000 1.00800 0 + 53729 TIP3 9821 TIP3 H2 HT 0.417000 1.00800 0 + 53730 TIP3 9822 TIP3 OH2 OT -0.834000 15.9994 0 + 53731 TIP3 9822 TIP3 H1 HT 0.417000 1.00800 0 + 53732 TIP3 9822 TIP3 H2 HT 0.417000 1.00800 0 + 53733 TIP3 9823 TIP3 OH2 OT -0.834000 15.9994 0 + 53734 TIP3 9823 TIP3 H1 HT 0.417000 1.00800 0 + 53735 TIP3 9823 TIP3 H2 HT 0.417000 1.00800 0 + 53736 TIP3 9824 TIP3 OH2 OT -0.834000 15.9994 0 + 53737 TIP3 9824 TIP3 H1 HT 0.417000 1.00800 0 + 53738 TIP3 9824 TIP3 H2 HT 0.417000 1.00800 0 + 53739 TIP3 9825 TIP3 OH2 OT -0.834000 15.9994 0 + 53740 TIP3 9825 TIP3 H1 HT 0.417000 1.00800 0 + 53741 TIP3 9825 TIP3 H2 HT 0.417000 1.00800 0 + 53742 TIP3 9826 TIP3 OH2 OT -0.834000 15.9994 0 + 53743 TIP3 9826 TIP3 H1 HT 0.417000 1.00800 0 + 53744 TIP3 9826 TIP3 H2 HT 0.417000 1.00800 0 + 53745 TIP3 9827 TIP3 OH2 OT -0.834000 15.9994 0 + 53746 TIP3 9827 TIP3 H1 HT 0.417000 1.00800 0 + 53747 TIP3 9827 TIP3 H2 HT 0.417000 1.00800 0 + 53748 TIP3 9828 TIP3 OH2 OT -0.834000 15.9994 0 + 53749 TIP3 9828 TIP3 H1 HT 0.417000 1.00800 0 + 53750 TIP3 9828 TIP3 H2 HT 0.417000 1.00800 0 + 53751 TIP3 9829 TIP3 OH2 OT -0.834000 15.9994 0 + 53752 TIP3 9829 TIP3 H1 HT 0.417000 1.00800 0 + 53753 TIP3 9829 TIP3 H2 HT 0.417000 1.00800 0 + 53754 TIP3 9830 TIP3 OH2 OT -0.834000 15.9994 0 + 53755 TIP3 9830 TIP3 H1 HT 0.417000 1.00800 0 + 53756 TIP3 9830 TIP3 H2 HT 0.417000 1.00800 0 + 53757 TIP3 9831 TIP3 OH2 OT -0.834000 15.9994 0 + 53758 TIP3 9831 TIP3 H1 HT 0.417000 1.00800 0 + 53759 TIP3 9831 TIP3 H2 HT 0.417000 1.00800 0 + 53760 TIP3 9832 TIP3 OH2 OT -0.834000 15.9994 0 + 53761 TIP3 9832 TIP3 H1 HT 0.417000 1.00800 0 + 53762 TIP3 9832 TIP3 H2 HT 0.417000 1.00800 0 + 53763 TIP3 9833 TIP3 OH2 OT -0.834000 15.9994 0 + 53764 TIP3 9833 TIP3 H1 HT 0.417000 1.00800 0 + 53765 TIP3 9833 TIP3 H2 HT 0.417000 1.00800 0 + 53766 TIP3 9834 TIP3 OH2 OT -0.834000 15.9994 0 + 53767 TIP3 9834 TIP3 H1 HT 0.417000 1.00800 0 + 53768 TIP3 9834 TIP3 H2 HT 0.417000 1.00800 0 + 53769 TIP3 9835 TIP3 OH2 OT -0.834000 15.9994 0 + 53770 TIP3 9835 TIP3 H1 HT 0.417000 1.00800 0 + 53771 TIP3 9835 TIP3 H2 HT 0.417000 1.00800 0 + 53772 TIP3 9836 TIP3 OH2 OT -0.834000 15.9994 0 + 53773 TIP3 9836 TIP3 H1 HT 0.417000 1.00800 0 + 53774 TIP3 9836 TIP3 H2 HT 0.417000 1.00800 0 + 53775 TIP3 9837 TIP3 OH2 OT -0.834000 15.9994 0 + 53776 TIP3 9837 TIP3 H1 HT 0.417000 1.00800 0 + 53777 TIP3 9837 TIP3 H2 HT 0.417000 1.00800 0 + 53778 TIP3 9838 TIP3 OH2 OT -0.834000 15.9994 0 + 53779 TIP3 9838 TIP3 H1 HT 0.417000 1.00800 0 + 53780 TIP3 9838 TIP3 H2 HT 0.417000 1.00800 0 + 53781 TIP3 9839 TIP3 OH2 OT -0.834000 15.9994 0 + 53782 TIP3 9839 TIP3 H1 HT 0.417000 1.00800 0 + 53783 TIP3 9839 TIP3 H2 HT 0.417000 1.00800 0 + 53784 TIP3 9840 TIP3 OH2 OT -0.834000 15.9994 0 + 53785 TIP3 9840 TIP3 H1 HT 0.417000 1.00800 0 + 53786 TIP3 9840 TIP3 H2 HT 0.417000 1.00800 0 + 53787 TIP3 9841 TIP3 OH2 OT -0.834000 15.9994 0 + 53788 TIP3 9841 TIP3 H1 HT 0.417000 1.00800 0 + 53789 TIP3 9841 TIP3 H2 HT 0.417000 1.00800 0 + 53790 TIP3 9842 TIP3 OH2 OT -0.834000 15.9994 0 + 53791 TIP3 9842 TIP3 H1 HT 0.417000 1.00800 0 + 53792 TIP3 9842 TIP3 H2 HT 0.417000 1.00800 0 + 53793 TIP3 9843 TIP3 OH2 OT -0.834000 15.9994 0 + 53794 TIP3 9843 TIP3 H1 HT 0.417000 1.00800 0 + 53795 TIP3 9843 TIP3 H2 HT 0.417000 1.00800 0 + 53796 TIP3 9844 TIP3 OH2 OT -0.834000 15.9994 0 + 53797 TIP3 9844 TIP3 H1 HT 0.417000 1.00800 0 + 53798 TIP3 9844 TIP3 H2 HT 0.417000 1.00800 0 + 53799 TIP3 9845 TIP3 OH2 OT -0.834000 15.9994 0 + 53800 TIP3 9845 TIP3 H1 HT 0.417000 1.00800 0 + 53801 TIP3 9845 TIP3 H2 HT 0.417000 1.00800 0 + 53802 TIP3 9846 TIP3 OH2 OT -0.834000 15.9994 0 + 53803 TIP3 9846 TIP3 H1 HT 0.417000 1.00800 0 + 53804 TIP3 9846 TIP3 H2 HT 0.417000 1.00800 0 + 53805 TIP3 9847 TIP3 OH2 OT -0.834000 15.9994 0 + 53806 TIP3 9847 TIP3 H1 HT 0.417000 1.00800 0 + 53807 TIP3 9847 TIP3 H2 HT 0.417000 1.00800 0 + 53808 TIP3 9848 TIP3 OH2 OT -0.834000 15.9994 0 + 53809 TIP3 9848 TIP3 H1 HT 0.417000 1.00800 0 + 53810 TIP3 9848 TIP3 H2 HT 0.417000 1.00800 0 + 53811 TIP3 9849 TIP3 OH2 OT -0.834000 15.9994 0 + 53812 TIP3 9849 TIP3 H1 HT 0.417000 1.00800 0 + 53813 TIP3 9849 TIP3 H2 HT 0.417000 1.00800 0 + 53814 TIP3 9850 TIP3 OH2 OT -0.834000 15.9994 0 + 53815 TIP3 9850 TIP3 H1 HT 0.417000 1.00800 0 + 53816 TIP3 9850 TIP3 H2 HT 0.417000 1.00800 0 + 53817 TIP3 9851 TIP3 OH2 OT -0.834000 15.9994 0 + 53818 TIP3 9851 TIP3 H1 HT 0.417000 1.00800 0 + 53819 TIP3 9851 TIP3 H2 HT 0.417000 1.00800 0 + 53820 TIP3 9852 TIP3 OH2 OT -0.834000 15.9994 0 + 53821 TIP3 9852 TIP3 H1 HT 0.417000 1.00800 0 + 53822 TIP3 9852 TIP3 H2 HT 0.417000 1.00800 0 + 53823 TIP3 9853 TIP3 OH2 OT -0.834000 15.9994 0 + 53824 TIP3 9853 TIP3 H1 HT 0.417000 1.00800 0 + 53825 TIP3 9853 TIP3 H2 HT 0.417000 1.00800 0 + 53826 TIP3 9854 TIP3 OH2 OT -0.834000 15.9994 0 + 53827 TIP3 9854 TIP3 H1 HT 0.417000 1.00800 0 + 53828 TIP3 9854 TIP3 H2 HT 0.417000 1.00800 0 + 53829 TIP3 9855 TIP3 OH2 OT -0.834000 15.9994 0 + 53830 TIP3 9855 TIP3 H1 HT 0.417000 1.00800 0 + 53831 TIP3 9855 TIP3 H2 HT 0.417000 1.00800 0 + 53832 TIP3 9856 TIP3 OH2 OT -0.834000 15.9994 0 + 53833 TIP3 9856 TIP3 H1 HT 0.417000 1.00800 0 + 53834 TIP3 9856 TIP3 H2 HT 0.417000 1.00800 0 + 53835 TIP3 9857 TIP3 OH2 OT -0.834000 15.9994 0 + 53836 TIP3 9857 TIP3 H1 HT 0.417000 1.00800 0 + 53837 TIP3 9857 TIP3 H2 HT 0.417000 1.00800 0 + 53838 TIP3 9858 TIP3 OH2 OT -0.834000 15.9994 0 + 53839 TIP3 9858 TIP3 H1 HT 0.417000 1.00800 0 + 53840 TIP3 9858 TIP3 H2 HT 0.417000 1.00800 0 + 53841 TIP3 9859 TIP3 OH2 OT -0.834000 15.9994 0 + 53842 TIP3 9859 TIP3 H1 HT 0.417000 1.00800 0 + 53843 TIP3 9859 TIP3 H2 HT 0.417000 1.00800 0 + 53844 TIP3 9860 TIP3 OH2 OT -0.834000 15.9994 0 + 53845 TIP3 9860 TIP3 H1 HT 0.417000 1.00800 0 + 53846 TIP3 9860 TIP3 H2 HT 0.417000 1.00800 0 + 53847 TIP3 9861 TIP3 OH2 OT -0.834000 15.9994 0 + 53848 TIP3 9861 TIP3 H1 HT 0.417000 1.00800 0 + 53849 TIP3 9861 TIP3 H2 HT 0.417000 1.00800 0 + 53850 TIP3 9862 TIP3 OH2 OT -0.834000 15.9994 0 + 53851 TIP3 9862 TIP3 H1 HT 0.417000 1.00800 0 + 53852 TIP3 9862 TIP3 H2 HT 0.417000 1.00800 0 + 53853 TIP3 9863 TIP3 OH2 OT -0.834000 15.9994 0 + 53854 TIP3 9863 TIP3 H1 HT 0.417000 1.00800 0 + 53855 TIP3 9863 TIP3 H2 HT 0.417000 1.00800 0 + 53856 TIP3 9864 TIP3 OH2 OT -0.834000 15.9994 0 + 53857 TIP3 9864 TIP3 H1 HT 0.417000 1.00800 0 + 53858 TIP3 9864 TIP3 H2 HT 0.417000 1.00800 0 + 53859 TIP3 9865 TIP3 OH2 OT -0.834000 15.9994 0 + 53860 TIP3 9865 TIP3 H1 HT 0.417000 1.00800 0 + 53861 TIP3 9865 TIP3 H2 HT 0.417000 1.00800 0 + 53862 TIP3 9866 TIP3 OH2 OT -0.834000 15.9994 0 + 53863 TIP3 9866 TIP3 H1 HT 0.417000 1.00800 0 + 53864 TIP3 9866 TIP3 H2 HT 0.417000 1.00800 0 + 53865 TIP3 9867 TIP3 OH2 OT -0.834000 15.9994 0 + 53866 TIP3 9867 TIP3 H1 HT 0.417000 1.00800 0 + 53867 TIP3 9867 TIP3 H2 HT 0.417000 1.00800 0 + 53868 TIP3 9868 TIP3 OH2 OT -0.834000 15.9994 0 + 53869 TIP3 9868 TIP3 H1 HT 0.417000 1.00800 0 + 53870 TIP3 9868 TIP3 H2 HT 0.417000 1.00800 0 + 53871 TIP3 9869 TIP3 OH2 OT -0.834000 15.9994 0 + 53872 TIP3 9869 TIP3 H1 HT 0.417000 1.00800 0 + 53873 TIP3 9869 TIP3 H2 HT 0.417000 1.00800 0 + 53874 TIP3 9870 TIP3 OH2 OT -0.834000 15.9994 0 + 53875 TIP3 9870 TIP3 H1 HT 0.417000 1.00800 0 + 53876 TIP3 9870 TIP3 H2 HT 0.417000 1.00800 0 + 53877 TIP3 9871 TIP3 OH2 OT -0.834000 15.9994 0 + 53878 TIP3 9871 TIP3 H1 HT 0.417000 1.00800 0 + 53879 TIP3 9871 TIP3 H2 HT 0.417000 1.00800 0 + 53880 TIP3 9872 TIP3 OH2 OT -0.834000 15.9994 0 + 53881 TIP3 9872 TIP3 H1 HT 0.417000 1.00800 0 + 53882 TIP3 9872 TIP3 H2 HT 0.417000 1.00800 0 + 53883 TIP3 9873 TIP3 OH2 OT -0.834000 15.9994 0 + 53884 TIP3 9873 TIP3 H1 HT 0.417000 1.00800 0 + 53885 TIP3 9873 TIP3 H2 HT 0.417000 1.00800 0 + 53886 TIP3 9874 TIP3 OH2 OT -0.834000 15.9994 0 + 53887 TIP3 9874 TIP3 H1 HT 0.417000 1.00800 0 + 53888 TIP3 9874 TIP3 H2 HT 0.417000 1.00800 0 + 53889 TIP3 9875 TIP3 OH2 OT -0.834000 15.9994 0 + 53890 TIP3 9875 TIP3 H1 HT 0.417000 1.00800 0 + 53891 TIP3 9875 TIP3 H2 HT 0.417000 1.00800 0 + 53892 TIP3 9876 TIP3 OH2 OT -0.834000 15.9994 0 + 53893 TIP3 9876 TIP3 H1 HT 0.417000 1.00800 0 + 53894 TIP3 9876 TIP3 H2 HT 0.417000 1.00800 0 + 53895 TIP3 9877 TIP3 OH2 OT -0.834000 15.9994 0 + 53896 TIP3 9877 TIP3 H1 HT 0.417000 1.00800 0 + 53897 TIP3 9877 TIP3 H2 HT 0.417000 1.00800 0 + 53898 TIP3 9878 TIP3 OH2 OT -0.834000 15.9994 0 + 53899 TIP3 9878 TIP3 H1 HT 0.417000 1.00800 0 + 53900 TIP3 9878 TIP3 H2 HT 0.417000 1.00800 0 + 53901 TIP3 9879 TIP3 OH2 OT -0.834000 15.9994 0 + 53902 TIP3 9879 TIP3 H1 HT 0.417000 1.00800 0 + 53903 TIP3 9879 TIP3 H2 HT 0.417000 1.00800 0 + 53904 TIP3 9880 TIP3 OH2 OT -0.834000 15.9994 0 + 53905 TIP3 9880 TIP3 H1 HT 0.417000 1.00800 0 + 53906 TIP3 9880 TIP3 H2 HT 0.417000 1.00800 0 + 53907 TIP3 9881 TIP3 OH2 OT -0.834000 15.9994 0 + 53908 TIP3 9881 TIP3 H1 HT 0.417000 1.00800 0 + 53909 TIP3 9881 TIP3 H2 HT 0.417000 1.00800 0 + 53910 TIP3 9882 TIP3 OH2 OT -0.834000 15.9994 0 + 53911 TIP3 9882 TIP3 H1 HT 0.417000 1.00800 0 + 53912 TIP3 9882 TIP3 H2 HT 0.417000 1.00800 0 + 53913 TIP3 9883 TIP3 OH2 OT -0.834000 15.9994 0 + 53914 TIP3 9883 TIP3 H1 HT 0.417000 1.00800 0 + 53915 TIP3 9883 TIP3 H2 HT 0.417000 1.00800 0 + 53916 TIP3 9884 TIP3 OH2 OT -0.834000 15.9994 0 + 53917 TIP3 9884 TIP3 H1 HT 0.417000 1.00800 0 + 53918 TIP3 9884 TIP3 H2 HT 0.417000 1.00800 0 + 53919 TIP3 9885 TIP3 OH2 OT -0.834000 15.9994 0 + 53920 TIP3 9885 TIP3 H1 HT 0.417000 1.00800 0 + 53921 TIP3 9885 TIP3 H2 HT 0.417000 1.00800 0 + 53922 TIP3 9886 TIP3 OH2 OT -0.834000 15.9994 0 + 53923 TIP3 9886 TIP3 H1 HT 0.417000 1.00800 0 + 53924 TIP3 9886 TIP3 H2 HT 0.417000 1.00800 0 + 53925 TIP3 9887 TIP3 OH2 OT -0.834000 15.9994 0 + 53926 TIP3 9887 TIP3 H1 HT 0.417000 1.00800 0 + 53927 TIP3 9887 TIP3 H2 HT 0.417000 1.00800 0 + 53928 TIP3 9888 TIP3 OH2 OT -0.834000 15.9994 0 + 53929 TIP3 9888 TIP3 H1 HT 0.417000 1.00800 0 + 53930 TIP3 9888 TIP3 H2 HT 0.417000 1.00800 0 + 53931 TIP3 9889 TIP3 OH2 OT -0.834000 15.9994 0 + 53932 TIP3 9889 TIP3 H1 HT 0.417000 1.00800 0 + 53933 TIP3 9889 TIP3 H2 HT 0.417000 1.00800 0 + 53934 TIP3 9890 TIP3 OH2 OT -0.834000 15.9994 0 + 53935 TIP3 9890 TIP3 H1 HT 0.417000 1.00800 0 + 53936 TIP3 9890 TIP3 H2 HT 0.417000 1.00800 0 + 53937 TIP3 9891 TIP3 OH2 OT -0.834000 15.9994 0 + 53938 TIP3 9891 TIP3 H1 HT 0.417000 1.00800 0 + 53939 TIP3 9891 TIP3 H2 HT 0.417000 1.00800 0 + 53940 TIP3 9892 TIP3 OH2 OT -0.834000 15.9994 0 + 53941 TIP3 9892 TIP3 H1 HT 0.417000 1.00800 0 + 53942 TIP3 9892 TIP3 H2 HT 0.417000 1.00800 0 + 53943 TIP3 9893 TIP3 OH2 OT -0.834000 15.9994 0 + 53944 TIP3 9893 TIP3 H1 HT 0.417000 1.00800 0 + 53945 TIP3 9893 TIP3 H2 HT 0.417000 1.00800 0 + 53946 TIP3 9894 TIP3 OH2 OT -0.834000 15.9994 0 + 53947 TIP3 9894 TIP3 H1 HT 0.417000 1.00800 0 + 53948 TIP3 9894 TIP3 H2 HT 0.417000 1.00800 0 + 53949 TIP3 9895 TIP3 OH2 OT -0.834000 15.9994 0 + 53950 TIP3 9895 TIP3 H1 HT 0.417000 1.00800 0 + 53951 TIP3 9895 TIP3 H2 HT 0.417000 1.00800 0 + 53952 TIP3 9896 TIP3 OH2 OT -0.834000 15.9994 0 + 53953 TIP3 9896 TIP3 H1 HT 0.417000 1.00800 0 + 53954 TIP3 9896 TIP3 H2 HT 0.417000 1.00800 0 + 53955 TIP3 9897 TIP3 OH2 OT -0.834000 15.9994 0 + 53956 TIP3 9897 TIP3 H1 HT 0.417000 1.00800 0 + 53957 TIP3 9897 TIP3 H2 HT 0.417000 1.00800 0 + 53958 TIP3 9898 TIP3 OH2 OT -0.834000 15.9994 0 + 53959 TIP3 9898 TIP3 H1 HT 0.417000 1.00800 0 + 53960 TIP3 9898 TIP3 H2 HT 0.417000 1.00800 0 + 53961 TIP3 9899 TIP3 OH2 OT -0.834000 15.9994 0 + 53962 TIP3 9899 TIP3 H1 HT 0.417000 1.00800 0 + 53963 TIP3 9899 TIP3 H2 HT 0.417000 1.00800 0 + 53964 TIP3 9900 TIP3 OH2 OT -0.834000 15.9994 0 + 53965 TIP3 9900 TIP3 H1 HT 0.417000 1.00800 0 + 53966 TIP3 9900 TIP3 H2 HT 0.417000 1.00800 0 + 53967 TIP3 9901 TIP3 OH2 OT -0.834000 15.9994 0 + 53968 TIP3 9901 TIP3 H1 HT 0.417000 1.00800 0 + 53969 TIP3 9901 TIP3 H2 HT 0.417000 1.00800 0 + 53970 TIP3 9902 TIP3 OH2 OT -0.834000 15.9994 0 + 53971 TIP3 9902 TIP3 H1 HT 0.417000 1.00800 0 + 53972 TIP3 9902 TIP3 H2 HT 0.417000 1.00800 0 + 53973 TIP3 9903 TIP3 OH2 OT -0.834000 15.9994 0 + 53974 TIP3 9903 TIP3 H1 HT 0.417000 1.00800 0 + 53975 TIP3 9903 TIP3 H2 HT 0.417000 1.00800 0 + 53976 TIP3 9904 TIP3 OH2 OT -0.834000 15.9994 0 + 53977 TIP3 9904 TIP3 H1 HT 0.417000 1.00800 0 + 53978 TIP3 9904 TIP3 H2 HT 0.417000 1.00800 0 + 53979 TIP3 9905 TIP3 OH2 OT -0.834000 15.9994 0 + 53980 TIP3 9905 TIP3 H1 HT 0.417000 1.00800 0 + 53981 TIP3 9905 TIP3 H2 HT 0.417000 1.00800 0 + 53982 TIP3 9906 TIP3 OH2 OT -0.834000 15.9994 0 + 53983 TIP3 9906 TIP3 H1 HT 0.417000 1.00800 0 + 53984 TIP3 9906 TIP3 H2 HT 0.417000 1.00800 0 + 53985 TIP3 9907 TIP3 OH2 OT -0.834000 15.9994 0 + 53986 TIP3 9907 TIP3 H1 HT 0.417000 1.00800 0 + 53987 TIP3 9907 TIP3 H2 HT 0.417000 1.00800 0 + 53988 TIP3 9908 TIP3 OH2 OT -0.834000 15.9994 0 + 53989 TIP3 9908 TIP3 H1 HT 0.417000 1.00800 0 + 53990 TIP3 9908 TIP3 H2 HT 0.417000 1.00800 0 + 53991 TIP3 9909 TIP3 OH2 OT -0.834000 15.9994 0 + 53992 TIP3 9909 TIP3 H1 HT 0.417000 1.00800 0 + 53993 TIP3 9909 TIP3 H2 HT 0.417000 1.00800 0 + 53994 TIP3 9910 TIP3 OH2 OT -0.834000 15.9994 0 + 53995 TIP3 9910 TIP3 H1 HT 0.417000 1.00800 0 + 53996 TIP3 9910 TIP3 H2 HT 0.417000 1.00800 0 + 53997 TIP3 9911 TIP3 OH2 OT -0.834000 15.9994 0 + 53998 TIP3 9911 TIP3 H1 HT 0.417000 1.00800 0 + 53999 TIP3 9911 TIP3 H2 HT 0.417000 1.00800 0 + 54000 TIP3 9912 TIP3 OH2 OT -0.834000 15.9994 0 + 54001 TIP3 9912 TIP3 H1 HT 0.417000 1.00800 0 + 54002 TIP3 9912 TIP3 H2 HT 0.417000 1.00800 0 + 54003 TIP3 9913 TIP3 OH2 OT -0.834000 15.9994 0 + 54004 TIP3 9913 TIP3 H1 HT 0.417000 1.00800 0 + 54005 TIP3 9913 TIP3 H2 HT 0.417000 1.00800 0 + 54006 TIP3 9914 TIP3 OH2 OT -0.834000 15.9994 0 + 54007 TIP3 9914 TIP3 H1 HT 0.417000 1.00800 0 + 54008 TIP3 9914 TIP3 H2 HT 0.417000 1.00800 0 + 54009 TIP3 9915 TIP3 OH2 OT -0.834000 15.9994 0 + 54010 TIP3 9915 TIP3 H1 HT 0.417000 1.00800 0 + 54011 TIP3 9915 TIP3 H2 HT 0.417000 1.00800 0 + 54012 TIP3 9916 TIP3 OH2 OT -0.834000 15.9994 0 + 54013 TIP3 9916 TIP3 H1 HT 0.417000 1.00800 0 + 54014 TIP3 9916 TIP3 H2 HT 0.417000 1.00800 0 + 54015 TIP3 9917 TIP3 OH2 OT -0.834000 15.9994 0 + 54016 TIP3 9917 TIP3 H1 HT 0.417000 1.00800 0 + 54017 TIP3 9917 TIP3 H2 HT 0.417000 1.00800 0 + 54018 TIP3 9918 TIP3 OH2 OT -0.834000 15.9994 0 + 54019 TIP3 9918 TIP3 H1 HT 0.417000 1.00800 0 + 54020 TIP3 9918 TIP3 H2 HT 0.417000 1.00800 0 + 54021 TIP3 9919 TIP3 OH2 OT -0.834000 15.9994 0 + 54022 TIP3 9919 TIP3 H1 HT 0.417000 1.00800 0 + 54023 TIP3 9919 TIP3 H2 HT 0.417000 1.00800 0 + 54024 TIP3 9920 TIP3 OH2 OT -0.834000 15.9994 0 + 54025 TIP3 9920 TIP3 H1 HT 0.417000 1.00800 0 + 54026 TIP3 9920 TIP3 H2 HT 0.417000 1.00800 0 + 54027 TIP3 9921 TIP3 OH2 OT -0.834000 15.9994 0 + 54028 TIP3 9921 TIP3 H1 HT 0.417000 1.00800 0 + 54029 TIP3 9921 TIP3 H2 HT 0.417000 1.00800 0 + 54030 TIP3 9922 TIP3 OH2 OT -0.834000 15.9994 0 + 54031 TIP3 9922 TIP3 H1 HT 0.417000 1.00800 0 + 54032 TIP3 9922 TIP3 H2 HT 0.417000 1.00800 0 + 54033 TIP3 9923 TIP3 OH2 OT -0.834000 15.9994 0 + 54034 TIP3 9923 TIP3 H1 HT 0.417000 1.00800 0 + 54035 TIP3 9923 TIP3 H2 HT 0.417000 1.00800 0 + 54036 TIP3 9924 TIP3 OH2 OT -0.834000 15.9994 0 + 54037 TIP3 9924 TIP3 H1 HT 0.417000 1.00800 0 + 54038 TIP3 9924 TIP3 H2 HT 0.417000 1.00800 0 + 54039 TIP3 9925 TIP3 OH2 OT -0.834000 15.9994 0 + 54040 TIP3 9925 TIP3 H1 HT 0.417000 1.00800 0 + 54041 TIP3 9925 TIP3 H2 HT 0.417000 1.00800 0 + 54042 TIP3 9926 TIP3 OH2 OT -0.834000 15.9994 0 + 54043 TIP3 9926 TIP3 H1 HT 0.417000 1.00800 0 + 54044 TIP3 9926 TIP3 H2 HT 0.417000 1.00800 0 + 54045 TIP3 9927 TIP3 OH2 OT -0.834000 15.9994 0 + 54046 TIP3 9927 TIP3 H1 HT 0.417000 1.00800 0 + 54047 TIP3 9927 TIP3 H2 HT 0.417000 1.00800 0 + 54048 TIP3 9928 TIP3 OH2 OT -0.834000 15.9994 0 + 54049 TIP3 9928 TIP3 H1 HT 0.417000 1.00800 0 + 54050 TIP3 9928 TIP3 H2 HT 0.417000 1.00800 0 + 54051 TIP3 9929 TIP3 OH2 OT -0.834000 15.9994 0 + 54052 TIP3 9929 TIP3 H1 HT 0.417000 1.00800 0 + 54053 TIP3 9929 TIP3 H2 HT 0.417000 1.00800 0 + 54054 TIP3 9930 TIP3 OH2 OT -0.834000 15.9994 0 + 54055 TIP3 9930 TIP3 H1 HT 0.417000 1.00800 0 + 54056 TIP3 9930 TIP3 H2 HT 0.417000 1.00800 0 + 54057 TIP3 9931 TIP3 OH2 OT -0.834000 15.9994 0 + 54058 TIP3 9931 TIP3 H1 HT 0.417000 1.00800 0 + 54059 TIP3 9931 TIP3 H2 HT 0.417000 1.00800 0 + 54060 TIP3 9932 TIP3 OH2 OT -0.834000 15.9994 0 + 54061 TIP3 9932 TIP3 H1 HT 0.417000 1.00800 0 + 54062 TIP3 9932 TIP3 H2 HT 0.417000 1.00800 0 + 54063 TIP3 9933 TIP3 OH2 OT -0.834000 15.9994 0 + 54064 TIP3 9933 TIP3 H1 HT 0.417000 1.00800 0 + 54065 TIP3 9933 TIP3 H2 HT 0.417000 1.00800 0 + 54066 TIP3 9934 TIP3 OH2 OT -0.834000 15.9994 0 + 54067 TIP3 9934 TIP3 H1 HT 0.417000 1.00800 0 + 54068 TIP3 9934 TIP3 H2 HT 0.417000 1.00800 0 + 54069 TIP3 9935 TIP3 OH2 OT -0.834000 15.9994 0 + 54070 TIP3 9935 TIP3 H1 HT 0.417000 1.00800 0 + 54071 TIP3 9935 TIP3 H2 HT 0.417000 1.00800 0 + 54072 TIP3 9936 TIP3 OH2 OT -0.834000 15.9994 0 + 54073 TIP3 9936 TIP3 H1 HT 0.417000 1.00800 0 + 54074 TIP3 9936 TIP3 H2 HT 0.417000 1.00800 0 + 54075 TIP3 9937 TIP3 OH2 OT -0.834000 15.9994 0 + 54076 TIP3 9937 TIP3 H1 HT 0.417000 1.00800 0 + 54077 TIP3 9937 TIP3 H2 HT 0.417000 1.00800 0 + 54078 TIP3 9938 TIP3 OH2 OT -0.834000 15.9994 0 + 54079 TIP3 9938 TIP3 H1 HT 0.417000 1.00800 0 + 54080 TIP3 9938 TIP3 H2 HT 0.417000 1.00800 0 + 54081 TIP3 9939 TIP3 OH2 OT -0.834000 15.9994 0 + 54082 TIP3 9939 TIP3 H1 HT 0.417000 1.00800 0 + 54083 TIP3 9939 TIP3 H2 HT 0.417000 1.00800 0 + 54084 TIP3 9940 TIP3 OH2 OT -0.834000 15.9994 0 + 54085 TIP3 9940 TIP3 H1 HT 0.417000 1.00800 0 + 54086 TIP3 9940 TIP3 H2 HT 0.417000 1.00800 0 + 54087 TIP3 9941 TIP3 OH2 OT -0.834000 15.9994 0 + 54088 TIP3 9941 TIP3 H1 HT 0.417000 1.00800 0 + 54089 TIP3 9941 TIP3 H2 HT 0.417000 1.00800 0 + 54090 TIP3 9942 TIP3 OH2 OT -0.834000 15.9994 0 + 54091 TIP3 9942 TIP3 H1 HT 0.417000 1.00800 0 + 54092 TIP3 9942 TIP3 H2 HT 0.417000 1.00800 0 + 54093 TIP3 9943 TIP3 OH2 OT -0.834000 15.9994 0 + 54094 TIP3 9943 TIP3 H1 HT 0.417000 1.00800 0 + 54095 TIP3 9943 TIP3 H2 HT 0.417000 1.00800 0 + 54096 TIP3 9944 TIP3 OH2 OT -0.834000 15.9994 0 + 54097 TIP3 9944 TIP3 H1 HT 0.417000 1.00800 0 + 54098 TIP3 9944 TIP3 H2 HT 0.417000 1.00800 0 + 54099 TIP3 9945 TIP3 OH2 OT -0.834000 15.9994 0 + 54100 TIP3 9945 TIP3 H1 HT 0.417000 1.00800 0 + 54101 TIP3 9945 TIP3 H2 HT 0.417000 1.00800 0 + 54102 TIP3 9946 TIP3 OH2 OT -0.834000 15.9994 0 + 54103 TIP3 9946 TIP3 H1 HT 0.417000 1.00800 0 + 54104 TIP3 9946 TIP3 H2 HT 0.417000 1.00800 0 + 54105 TIP3 9947 TIP3 OH2 OT -0.834000 15.9994 0 + 54106 TIP3 9947 TIP3 H1 HT 0.417000 1.00800 0 + 54107 TIP3 9947 TIP3 H2 HT 0.417000 1.00800 0 + 54108 TIP3 9948 TIP3 OH2 OT -0.834000 15.9994 0 + 54109 TIP3 9948 TIP3 H1 HT 0.417000 1.00800 0 + 54110 TIP3 9948 TIP3 H2 HT 0.417000 1.00800 0 + 54111 TIP3 9949 TIP3 OH2 OT -0.834000 15.9994 0 + 54112 TIP3 9949 TIP3 H1 HT 0.417000 1.00800 0 + 54113 TIP3 9949 TIP3 H2 HT 0.417000 1.00800 0 + 54114 TIP3 9950 TIP3 OH2 OT -0.834000 15.9994 0 + 54115 TIP3 9950 TIP3 H1 HT 0.417000 1.00800 0 + 54116 TIP3 9950 TIP3 H2 HT 0.417000 1.00800 0 + 54117 TIP3 9951 TIP3 OH2 OT -0.834000 15.9994 0 + 54118 TIP3 9951 TIP3 H1 HT 0.417000 1.00800 0 + 54119 TIP3 9951 TIP3 H2 HT 0.417000 1.00800 0 + 54120 TIP3 9952 TIP3 OH2 OT -0.834000 15.9994 0 + 54121 TIP3 9952 TIP3 H1 HT 0.417000 1.00800 0 + 54122 TIP3 9952 TIP3 H2 HT 0.417000 1.00800 0 + 54123 TIP3 9953 TIP3 OH2 OT -0.834000 15.9994 0 + 54124 TIP3 9953 TIP3 H1 HT 0.417000 1.00800 0 + 54125 TIP3 9953 TIP3 H2 HT 0.417000 1.00800 0 + 54126 TIP3 9954 TIP3 OH2 OT -0.834000 15.9994 0 + 54127 TIP3 9954 TIP3 H1 HT 0.417000 1.00800 0 + 54128 TIP3 9954 TIP3 H2 HT 0.417000 1.00800 0 + 54129 TIP3 9955 TIP3 OH2 OT -0.834000 15.9994 0 + 54130 TIP3 9955 TIP3 H1 HT 0.417000 1.00800 0 + 54131 TIP3 9955 TIP3 H2 HT 0.417000 1.00800 0 + 54132 TIP3 9956 TIP3 OH2 OT -0.834000 15.9994 0 + 54133 TIP3 9956 TIP3 H1 HT 0.417000 1.00800 0 + 54134 TIP3 9956 TIP3 H2 HT 0.417000 1.00800 0 + 54135 TIP3 9957 TIP3 OH2 OT -0.834000 15.9994 0 + 54136 TIP3 9957 TIP3 H1 HT 0.417000 1.00800 0 + 54137 TIP3 9957 TIP3 H2 HT 0.417000 1.00800 0 + 54138 TIP3 9958 TIP3 OH2 OT -0.834000 15.9994 0 + 54139 TIP3 9958 TIP3 H1 HT 0.417000 1.00800 0 + 54140 TIP3 9958 TIP3 H2 HT 0.417000 1.00800 0 + 54141 TIP3 9959 TIP3 OH2 OT -0.834000 15.9994 0 + 54142 TIP3 9959 TIP3 H1 HT 0.417000 1.00800 0 + 54143 TIP3 9959 TIP3 H2 HT 0.417000 1.00800 0 + 54144 TIP3 9960 TIP3 OH2 OT -0.834000 15.9994 0 + 54145 TIP3 9960 TIP3 H1 HT 0.417000 1.00800 0 + 54146 TIP3 9960 TIP3 H2 HT 0.417000 1.00800 0 + 54147 TIP3 9961 TIP3 OH2 OT -0.834000 15.9994 0 + 54148 TIP3 9961 TIP3 H1 HT 0.417000 1.00800 0 + 54149 TIP3 9961 TIP3 H2 HT 0.417000 1.00800 0 + 54150 TIP3 9962 TIP3 OH2 OT -0.834000 15.9994 0 + 54151 TIP3 9962 TIP3 H1 HT 0.417000 1.00800 0 + 54152 TIP3 9962 TIP3 H2 HT 0.417000 1.00800 0 + 54153 TIP3 9963 TIP3 OH2 OT -0.834000 15.9994 0 + 54154 TIP3 9963 TIP3 H1 HT 0.417000 1.00800 0 + 54155 TIP3 9963 TIP3 H2 HT 0.417000 1.00800 0 + 54156 TIP3 9964 TIP3 OH2 OT -0.834000 15.9994 0 + 54157 TIP3 9964 TIP3 H1 HT 0.417000 1.00800 0 + 54158 TIP3 9964 TIP3 H2 HT 0.417000 1.00800 0 + 54159 TIP3 9965 TIP3 OH2 OT -0.834000 15.9994 0 + 54160 TIP3 9965 TIP3 H1 HT 0.417000 1.00800 0 + 54161 TIP3 9965 TIP3 H2 HT 0.417000 1.00800 0 + 54162 TIP3 9966 TIP3 OH2 OT -0.834000 15.9994 0 + 54163 TIP3 9966 TIP3 H1 HT 0.417000 1.00800 0 + 54164 TIP3 9966 TIP3 H2 HT 0.417000 1.00800 0 + 54165 TIP3 9967 TIP3 OH2 OT -0.834000 15.9994 0 + 54166 TIP3 9967 TIP3 H1 HT 0.417000 1.00800 0 + 54167 TIP3 9967 TIP3 H2 HT 0.417000 1.00800 0 + 54168 TIP3 9968 TIP3 OH2 OT -0.834000 15.9994 0 + 54169 TIP3 9968 TIP3 H1 HT 0.417000 1.00800 0 + 54170 TIP3 9968 TIP3 H2 HT 0.417000 1.00800 0 + 54171 TIP3 9969 TIP3 OH2 OT -0.834000 15.9994 0 + 54172 TIP3 9969 TIP3 H1 HT 0.417000 1.00800 0 + 54173 TIP3 9969 TIP3 H2 HT 0.417000 1.00800 0 + 54174 TIP3 9970 TIP3 OH2 OT -0.834000 15.9994 0 + 54175 TIP3 9970 TIP3 H1 HT 0.417000 1.00800 0 + 54176 TIP3 9970 TIP3 H2 HT 0.417000 1.00800 0 + 54177 TIP3 9971 TIP3 OH2 OT -0.834000 15.9994 0 + 54178 TIP3 9971 TIP3 H1 HT 0.417000 1.00800 0 + 54179 TIP3 9971 TIP3 H2 HT 0.417000 1.00800 0 + 54180 TIP3 9972 TIP3 OH2 OT -0.834000 15.9994 0 + 54181 TIP3 9972 TIP3 H1 HT 0.417000 1.00800 0 + 54182 TIP3 9972 TIP3 H2 HT 0.417000 1.00800 0 + 54183 TIP3 9973 TIP3 OH2 OT -0.834000 15.9994 0 + 54184 TIP3 9973 TIP3 H1 HT 0.417000 1.00800 0 + 54185 TIP3 9973 TIP3 H2 HT 0.417000 1.00800 0 + 54186 TIP3 9974 TIP3 OH2 OT -0.834000 15.9994 0 + 54187 TIP3 9974 TIP3 H1 HT 0.417000 1.00800 0 + 54188 TIP3 9974 TIP3 H2 HT 0.417000 1.00800 0 + 54189 TIP3 9975 TIP3 OH2 OT -0.834000 15.9994 0 + 54190 TIP3 9975 TIP3 H1 HT 0.417000 1.00800 0 + 54191 TIP3 9975 TIP3 H2 HT 0.417000 1.00800 0 + 54192 TIP3 9976 TIP3 OH2 OT -0.834000 15.9994 0 + 54193 TIP3 9976 TIP3 H1 HT 0.417000 1.00800 0 + 54194 TIP3 9976 TIP3 H2 HT 0.417000 1.00800 0 + 54195 TIP3 9977 TIP3 OH2 OT -0.834000 15.9994 0 + 54196 TIP3 9977 TIP3 H1 HT 0.417000 1.00800 0 + 54197 TIP3 9977 TIP3 H2 HT 0.417000 1.00800 0 + 54198 TIP3 9978 TIP3 OH2 OT -0.834000 15.9994 0 + 54199 TIP3 9978 TIP3 H1 HT 0.417000 1.00800 0 + 54200 TIP3 9978 TIP3 H2 HT 0.417000 1.00800 0 + 54201 TIP3 9979 TIP3 OH2 OT -0.834000 15.9994 0 + 54202 TIP3 9979 TIP3 H1 HT 0.417000 1.00800 0 + 54203 TIP3 9979 TIP3 H2 HT 0.417000 1.00800 0 + 54204 TIP3 9980 TIP3 OH2 OT -0.834000 15.9994 0 + 54205 TIP3 9980 TIP3 H1 HT 0.417000 1.00800 0 + 54206 TIP3 9980 TIP3 H2 HT 0.417000 1.00800 0 + 54207 TIP3 9981 TIP3 OH2 OT -0.834000 15.9994 0 + 54208 TIP3 9981 TIP3 H1 HT 0.417000 1.00800 0 + 54209 TIP3 9981 TIP3 H2 HT 0.417000 1.00800 0 + 54210 TIP3 9982 TIP3 OH2 OT -0.834000 15.9994 0 + 54211 TIP3 9982 TIP3 H1 HT 0.417000 1.00800 0 + 54212 TIP3 9982 TIP3 H2 HT 0.417000 1.00800 0 + 54213 TIP3 9983 TIP3 OH2 OT -0.834000 15.9994 0 + 54214 TIP3 9983 TIP3 H1 HT 0.417000 1.00800 0 + 54215 TIP3 9983 TIP3 H2 HT 0.417000 1.00800 0 + 54216 TIP3 9984 TIP3 OH2 OT -0.834000 15.9994 0 + 54217 TIP3 9984 TIP3 H1 HT 0.417000 1.00800 0 + 54218 TIP3 9984 TIP3 H2 HT 0.417000 1.00800 0 + 54219 TIP3 9985 TIP3 OH2 OT -0.834000 15.9994 0 + 54220 TIP3 9985 TIP3 H1 HT 0.417000 1.00800 0 + 54221 TIP3 9985 TIP3 H2 HT 0.417000 1.00800 0 + 54222 TIP3 9986 TIP3 OH2 OT -0.834000 15.9994 0 + 54223 TIP3 9986 TIP3 H1 HT 0.417000 1.00800 0 + 54224 TIP3 9986 TIP3 H2 HT 0.417000 1.00800 0 + 54225 TIP3 9987 TIP3 OH2 OT -0.834000 15.9994 0 + 54226 TIP3 9987 TIP3 H1 HT 0.417000 1.00800 0 + 54227 TIP3 9987 TIP3 H2 HT 0.417000 1.00800 0 + 54228 TIP3 9988 TIP3 OH2 OT -0.834000 15.9994 0 + 54229 TIP3 9988 TIP3 H1 HT 0.417000 1.00800 0 + 54230 TIP3 9988 TIP3 H2 HT 0.417000 1.00800 0 + 54231 TIP3 9989 TIP3 OH2 OT -0.834000 15.9994 0 + 54232 TIP3 9989 TIP3 H1 HT 0.417000 1.00800 0 + 54233 TIP3 9989 TIP3 H2 HT 0.417000 1.00800 0 + 54234 TIP3 9990 TIP3 OH2 OT -0.834000 15.9994 0 + 54235 TIP3 9990 TIP3 H1 HT 0.417000 1.00800 0 + 54236 TIP3 9990 TIP3 H2 HT 0.417000 1.00800 0 + 54237 TIP3 9991 TIP3 OH2 OT -0.834000 15.9994 0 + 54238 TIP3 9991 TIP3 H1 HT 0.417000 1.00800 0 + 54239 TIP3 9991 TIP3 H2 HT 0.417000 1.00800 0 + 54240 TIP3 9992 TIP3 OH2 OT -0.834000 15.9994 0 + 54241 TIP3 9992 TIP3 H1 HT 0.417000 1.00800 0 + 54242 TIP3 9992 TIP3 H2 HT 0.417000 1.00800 0 + 54243 TIP3 9993 TIP3 OH2 OT -0.834000 15.9994 0 + 54244 TIP3 9993 TIP3 H1 HT 0.417000 1.00800 0 + 54245 TIP3 9993 TIP3 H2 HT 0.417000 1.00800 0 + 54246 TIP3 9994 TIP3 OH2 OT -0.834000 15.9994 0 + 54247 TIP3 9994 TIP3 H1 HT 0.417000 1.00800 0 + 54248 TIP3 9994 TIP3 H2 HT 0.417000 1.00800 0 + 54249 TIP3 9995 TIP3 OH2 OT -0.834000 15.9994 0 + 54250 TIP3 9995 TIP3 H1 HT 0.417000 1.00800 0 + 54251 TIP3 9995 TIP3 H2 HT 0.417000 1.00800 0 + 54252 TIP3 9996 TIP3 OH2 OT -0.834000 15.9994 0 + 54253 TIP3 9996 TIP3 H1 HT 0.417000 1.00800 0 + 54254 TIP3 9996 TIP3 H2 HT 0.417000 1.00800 0 + 54255 TIP3 9997 TIP3 OH2 OT -0.834000 15.9994 0 + 54256 TIP3 9997 TIP3 H1 HT 0.417000 1.00800 0 + 54257 TIP3 9997 TIP3 H2 HT 0.417000 1.00800 0 + 54258 TIP3 9998 TIP3 OH2 OT -0.834000 15.9994 0 + 54259 TIP3 9998 TIP3 H1 HT 0.417000 1.00800 0 + 54260 TIP3 9998 TIP3 H2 HT 0.417000 1.00800 0 + 54261 TIP3 9999 TIP3 OH2 OT -0.834000 15.9994 0 + 54262 TIP3 9999 TIP3 H1 HT 0.417000 1.00800 0 + 54263 TIP3 9999 TIP3 H2 HT 0.417000 1.00800 0 + 54264 TIP3 10000 TIP3 OH2 OT -0.834000 15.9994 0 + 54265 TIP3 10000 TIP3 H1 HT 0.417000 1.00800 0 + 54266 TIP3 10000 TIP3 H2 HT 0.417000 1.00800 0 + 54267 TIP3 10001 TIP3 OH2 OT -0.834000 15.9994 0 + 54268 TIP3 10001 TIP3 H1 HT 0.417000 1.00800 0 + 54269 TIP3 10001 TIP3 H2 HT 0.417000 1.00800 0 + 54270 TIP3 10002 TIP3 OH2 OT -0.834000 15.9994 0 + 54271 TIP3 10002 TIP3 H1 HT 0.417000 1.00800 0 + 54272 TIP3 10002 TIP3 H2 HT 0.417000 1.00800 0 + 54273 TIP3 10003 TIP3 OH2 OT -0.834000 15.9994 0 + 54274 TIP3 10003 TIP3 H1 HT 0.417000 1.00800 0 + 54275 TIP3 10003 TIP3 H2 HT 0.417000 1.00800 0 + 54276 TIP3 10004 TIP3 OH2 OT -0.834000 15.9994 0 + 54277 TIP3 10004 TIP3 H1 HT 0.417000 1.00800 0 + 54278 TIP3 10004 TIP3 H2 HT 0.417000 1.00800 0 + 54279 TIP3 10005 TIP3 OH2 OT -0.834000 15.9994 0 + 54280 TIP3 10005 TIP3 H1 HT 0.417000 1.00800 0 + 54281 TIP3 10005 TIP3 H2 HT 0.417000 1.00800 0 + 54282 TIP3 10006 TIP3 OH2 OT -0.834000 15.9994 0 + 54283 TIP3 10006 TIP3 H1 HT 0.417000 1.00800 0 + 54284 TIP3 10006 TIP3 H2 HT 0.417000 1.00800 0 + 54285 TIP3 10007 TIP3 OH2 OT -0.834000 15.9994 0 + 54286 TIP3 10007 TIP3 H1 HT 0.417000 1.00800 0 + 54287 TIP3 10007 TIP3 H2 HT 0.417000 1.00800 0 + 54288 TIP3 10008 TIP3 OH2 OT -0.834000 15.9994 0 + 54289 TIP3 10008 TIP3 H1 HT 0.417000 1.00800 0 + 54290 TIP3 10008 TIP3 H2 HT 0.417000 1.00800 0 + 54291 TIP3 10009 TIP3 OH2 OT -0.834000 15.9994 0 + 54292 TIP3 10009 TIP3 H1 HT 0.417000 1.00800 0 + 54293 TIP3 10009 TIP3 H2 HT 0.417000 1.00800 0 + 54294 TIP3 10010 TIP3 OH2 OT -0.834000 15.9994 0 + 54295 TIP3 10010 TIP3 H1 HT 0.417000 1.00800 0 + 54296 TIP3 10010 TIP3 H2 HT 0.417000 1.00800 0 + 54297 TIP3 10011 TIP3 OH2 OT -0.834000 15.9994 0 + 54298 TIP3 10011 TIP3 H1 HT 0.417000 1.00800 0 + 54299 TIP3 10011 TIP3 H2 HT 0.417000 1.00800 0 + 54300 TIP3 10012 TIP3 OH2 OT -0.834000 15.9994 0 + 54301 TIP3 10012 TIP3 H1 HT 0.417000 1.00800 0 + 54302 TIP3 10012 TIP3 H2 HT 0.417000 1.00800 0 + 54303 TIP3 10013 TIP3 OH2 OT -0.834000 15.9994 0 + 54304 TIP3 10013 TIP3 H1 HT 0.417000 1.00800 0 + 54305 TIP3 10013 TIP3 H2 HT 0.417000 1.00800 0 + 54306 TIP3 10014 TIP3 OH2 OT -0.834000 15.9994 0 + 54307 TIP3 10014 TIP3 H1 HT 0.417000 1.00800 0 + 54308 TIP3 10014 TIP3 H2 HT 0.417000 1.00800 0 + 54309 TIP3 10015 TIP3 OH2 OT -0.834000 15.9994 0 + 54310 TIP3 10015 TIP3 H1 HT 0.417000 1.00800 0 + 54311 TIP3 10015 TIP3 H2 HT 0.417000 1.00800 0 + 54312 TIP3 10016 TIP3 OH2 OT -0.834000 15.9994 0 + 54313 TIP3 10016 TIP3 H1 HT 0.417000 1.00800 0 + 54314 TIP3 10016 TIP3 H2 HT 0.417000 1.00800 0 + 54315 TIP3 10017 TIP3 OH2 OT -0.834000 15.9994 0 + 54316 TIP3 10017 TIP3 H1 HT 0.417000 1.00800 0 + 54317 TIP3 10017 TIP3 H2 HT 0.417000 1.00800 0 + 54318 TIP3 10018 TIP3 OH2 OT -0.834000 15.9994 0 + 54319 TIP3 10018 TIP3 H1 HT 0.417000 1.00800 0 + 54320 TIP3 10018 TIP3 H2 HT 0.417000 1.00800 0 + 54321 TIP3 10019 TIP3 OH2 OT -0.834000 15.9994 0 + 54322 TIP3 10019 TIP3 H1 HT 0.417000 1.00800 0 + 54323 TIP3 10019 TIP3 H2 HT 0.417000 1.00800 0 + 54324 TIP3 10020 TIP3 OH2 OT -0.834000 15.9994 0 + 54325 TIP3 10020 TIP3 H1 HT 0.417000 1.00800 0 + 54326 TIP3 10020 TIP3 H2 HT 0.417000 1.00800 0 + 54327 TIP3 10021 TIP3 OH2 OT -0.834000 15.9994 0 + 54328 TIP3 10021 TIP3 H1 HT 0.417000 1.00800 0 + 54329 TIP3 10021 TIP3 H2 HT 0.417000 1.00800 0 + 54330 TIP3 10022 TIP3 OH2 OT -0.834000 15.9994 0 + 54331 TIP3 10022 TIP3 H1 HT 0.417000 1.00800 0 + 54332 TIP3 10022 TIP3 H2 HT 0.417000 1.00800 0 + 54333 TIP3 10023 TIP3 OH2 OT -0.834000 15.9994 0 + 54334 TIP3 10023 TIP3 H1 HT 0.417000 1.00800 0 + 54335 TIP3 10023 TIP3 H2 HT 0.417000 1.00800 0 + 54336 TIP3 10024 TIP3 OH2 OT -0.834000 15.9994 0 + 54337 TIP3 10024 TIP3 H1 HT 0.417000 1.00800 0 + 54338 TIP3 10024 TIP3 H2 HT 0.417000 1.00800 0 + 54339 TIP3 10025 TIP3 OH2 OT -0.834000 15.9994 0 + 54340 TIP3 10025 TIP3 H1 HT 0.417000 1.00800 0 + 54341 TIP3 10025 TIP3 H2 HT 0.417000 1.00800 0 + 54342 TIP3 10026 TIP3 OH2 OT -0.834000 15.9994 0 + 54343 TIP3 10026 TIP3 H1 HT 0.417000 1.00800 0 + 54344 TIP3 10026 TIP3 H2 HT 0.417000 1.00800 0 + 54345 TIP3 10027 TIP3 OH2 OT -0.834000 15.9994 0 + 54346 TIP3 10027 TIP3 H1 HT 0.417000 1.00800 0 + 54347 TIP3 10027 TIP3 H2 HT 0.417000 1.00800 0 + 54348 TIP3 10028 TIP3 OH2 OT -0.834000 15.9994 0 + 54349 TIP3 10028 TIP3 H1 HT 0.417000 1.00800 0 + 54350 TIP3 10028 TIP3 H2 HT 0.417000 1.00800 0 + 54351 TIP3 10029 TIP3 OH2 OT -0.834000 15.9994 0 + 54352 TIP3 10029 TIP3 H1 HT 0.417000 1.00800 0 + 54353 TIP3 10029 TIP3 H2 HT 0.417000 1.00800 0 + 54354 TIP3 10030 TIP3 OH2 OT -0.834000 15.9994 0 + 54355 TIP3 10030 TIP3 H1 HT 0.417000 1.00800 0 + 54356 TIP3 10030 TIP3 H2 HT 0.417000 1.00800 0 + 54357 TIP3 10031 TIP3 OH2 OT -0.834000 15.9994 0 + 54358 TIP3 10031 TIP3 H1 HT 0.417000 1.00800 0 + 54359 TIP3 10031 TIP3 H2 HT 0.417000 1.00800 0 + 54360 TIP3 10032 TIP3 OH2 OT -0.834000 15.9994 0 + 54361 TIP3 10032 TIP3 H1 HT 0.417000 1.00800 0 + 54362 TIP3 10032 TIP3 H2 HT 0.417000 1.00800 0 + 54363 TIP3 10033 TIP3 OH2 OT -0.834000 15.9994 0 + 54364 TIP3 10033 TIP3 H1 HT 0.417000 1.00800 0 + 54365 TIP3 10033 TIP3 H2 HT 0.417000 1.00800 0 + 54366 TIP3 10034 TIP3 OH2 OT -0.834000 15.9994 0 + 54367 TIP3 10034 TIP3 H1 HT 0.417000 1.00800 0 + 54368 TIP3 10034 TIP3 H2 HT 0.417000 1.00800 0 + 54369 TIP3 10035 TIP3 OH2 OT -0.834000 15.9994 0 + 54370 TIP3 10035 TIP3 H1 HT 0.417000 1.00800 0 + 54371 TIP3 10035 TIP3 H2 HT 0.417000 1.00800 0 + 54372 TIP3 10036 TIP3 OH2 OT -0.834000 15.9994 0 + 54373 TIP3 10036 TIP3 H1 HT 0.417000 1.00800 0 + 54374 TIP3 10036 TIP3 H2 HT 0.417000 1.00800 0 + 54375 TIP3 10037 TIP3 OH2 OT -0.834000 15.9994 0 + 54376 TIP3 10037 TIP3 H1 HT 0.417000 1.00800 0 + 54377 TIP3 10037 TIP3 H2 HT 0.417000 1.00800 0 + 54378 TIP3 10038 TIP3 OH2 OT -0.834000 15.9994 0 + 54379 TIP3 10038 TIP3 H1 HT 0.417000 1.00800 0 + 54380 TIP3 10038 TIP3 H2 HT 0.417000 1.00800 0 + 54381 TIP3 10039 TIP3 OH2 OT -0.834000 15.9994 0 + 54382 TIP3 10039 TIP3 H1 HT 0.417000 1.00800 0 + 54383 TIP3 10039 TIP3 H2 HT 0.417000 1.00800 0 + 54384 TIP3 10040 TIP3 OH2 OT -0.834000 15.9994 0 + 54385 TIP3 10040 TIP3 H1 HT 0.417000 1.00800 0 + 54386 TIP3 10040 TIP3 H2 HT 0.417000 1.00800 0 + 54387 TIP3 10041 TIP3 OH2 OT -0.834000 15.9994 0 + 54388 TIP3 10041 TIP3 H1 HT 0.417000 1.00800 0 + 54389 TIP3 10041 TIP3 H2 HT 0.417000 1.00800 0 + 54390 TIP3 10042 TIP3 OH2 OT -0.834000 15.9994 0 + 54391 TIP3 10042 TIP3 H1 HT 0.417000 1.00800 0 + 54392 TIP3 10042 TIP3 H2 HT 0.417000 1.00800 0 + 54393 TIP3 10043 TIP3 OH2 OT -0.834000 15.9994 0 + 54394 TIP3 10043 TIP3 H1 HT 0.417000 1.00800 0 + 54395 TIP3 10043 TIP3 H2 HT 0.417000 1.00800 0 + 54396 TIP3 10044 TIP3 OH2 OT -0.834000 15.9994 0 + 54397 TIP3 10044 TIP3 H1 HT 0.417000 1.00800 0 + 54398 TIP3 10044 TIP3 H2 HT 0.417000 1.00800 0 + 54399 TIP3 10045 TIP3 OH2 OT -0.834000 15.9994 0 + 54400 TIP3 10045 TIP3 H1 HT 0.417000 1.00800 0 + 54401 TIP3 10045 TIP3 H2 HT 0.417000 1.00800 0 + 54402 TIP3 10046 TIP3 OH2 OT -0.834000 15.9994 0 + 54403 TIP3 10046 TIP3 H1 HT 0.417000 1.00800 0 + 54404 TIP3 10046 TIP3 H2 HT 0.417000 1.00800 0 + 54405 TIP3 10047 TIP3 OH2 OT -0.834000 15.9994 0 + 54406 TIP3 10047 TIP3 H1 HT 0.417000 1.00800 0 + 54407 TIP3 10047 TIP3 H2 HT 0.417000 1.00800 0 + 54408 TIP3 10048 TIP3 OH2 OT -0.834000 15.9994 0 + 54409 TIP3 10048 TIP3 H1 HT 0.417000 1.00800 0 + 54410 TIP3 10048 TIP3 H2 HT 0.417000 1.00800 0 + 54411 TIP3 10049 TIP3 OH2 OT -0.834000 15.9994 0 + 54412 TIP3 10049 TIP3 H1 HT 0.417000 1.00800 0 + 54413 TIP3 10049 TIP3 H2 HT 0.417000 1.00800 0 + 54414 TIP3 10050 TIP3 OH2 OT -0.834000 15.9994 0 + 54415 TIP3 10050 TIP3 H1 HT 0.417000 1.00800 0 + 54416 TIP3 10050 TIP3 H2 HT 0.417000 1.00800 0 + 54417 TIP3 10051 TIP3 OH2 OT -0.834000 15.9994 0 + 54418 TIP3 10051 TIP3 H1 HT 0.417000 1.00800 0 + 54419 TIP3 10051 TIP3 H2 HT 0.417000 1.00800 0 + 54420 TIP3 10052 TIP3 OH2 OT -0.834000 15.9994 0 + 54421 TIP3 10052 TIP3 H1 HT 0.417000 1.00800 0 + 54422 TIP3 10052 TIP3 H2 HT 0.417000 1.00800 0 + 54423 TIP3 10053 TIP3 OH2 OT -0.834000 15.9994 0 + 54424 TIP3 10053 TIP3 H1 HT 0.417000 1.00800 0 + 54425 TIP3 10053 TIP3 H2 HT 0.417000 1.00800 0 + 54426 TIP3 10054 TIP3 OH2 OT -0.834000 15.9994 0 + 54427 TIP3 10054 TIP3 H1 HT 0.417000 1.00800 0 + 54428 TIP3 10054 TIP3 H2 HT 0.417000 1.00800 0 + 54429 TIP3 10055 TIP3 OH2 OT -0.834000 15.9994 0 + 54430 TIP3 10055 TIP3 H1 HT 0.417000 1.00800 0 + 54431 TIP3 10055 TIP3 H2 HT 0.417000 1.00800 0 + 54432 TIP3 10056 TIP3 OH2 OT -0.834000 15.9994 0 + 54433 TIP3 10056 TIP3 H1 HT 0.417000 1.00800 0 + 54434 TIP3 10056 TIP3 H2 HT 0.417000 1.00800 0 + 54435 TIP3 10057 TIP3 OH2 OT -0.834000 15.9994 0 + 54436 TIP3 10057 TIP3 H1 HT 0.417000 1.00800 0 + 54437 TIP3 10057 TIP3 H2 HT 0.417000 1.00800 0 + 54438 TIP3 10058 TIP3 OH2 OT -0.834000 15.9994 0 + 54439 TIP3 10058 TIP3 H1 HT 0.417000 1.00800 0 + 54440 TIP3 10058 TIP3 H2 HT 0.417000 1.00800 0 + 54441 TIP3 10059 TIP3 OH2 OT -0.834000 15.9994 0 + 54442 TIP3 10059 TIP3 H1 HT 0.417000 1.00800 0 + 54443 TIP3 10059 TIP3 H2 HT 0.417000 1.00800 0 + 54444 TIP3 10060 TIP3 OH2 OT -0.834000 15.9994 0 + 54445 TIP3 10060 TIP3 H1 HT 0.417000 1.00800 0 + 54446 TIP3 10060 TIP3 H2 HT 0.417000 1.00800 0 + 54447 TIP3 10061 TIP3 OH2 OT -0.834000 15.9994 0 + 54448 TIP3 10061 TIP3 H1 HT 0.417000 1.00800 0 + 54449 TIP3 10061 TIP3 H2 HT 0.417000 1.00800 0 + 54450 TIP3 10062 TIP3 OH2 OT -0.834000 15.9994 0 + 54451 TIP3 10062 TIP3 H1 HT 0.417000 1.00800 0 + 54452 TIP3 10062 TIP3 H2 HT 0.417000 1.00800 0 + 54453 TIP3 10063 TIP3 OH2 OT -0.834000 15.9994 0 + 54454 TIP3 10063 TIP3 H1 HT 0.417000 1.00800 0 + 54455 TIP3 10063 TIP3 H2 HT 0.417000 1.00800 0 + 54456 TIP3 10064 TIP3 OH2 OT -0.834000 15.9994 0 + 54457 TIP3 10064 TIP3 H1 HT 0.417000 1.00800 0 + 54458 TIP3 10064 TIP3 H2 HT 0.417000 1.00800 0 + 54459 TIP3 10065 TIP3 OH2 OT -0.834000 15.9994 0 + 54460 TIP3 10065 TIP3 H1 HT 0.417000 1.00800 0 + 54461 TIP3 10065 TIP3 H2 HT 0.417000 1.00800 0 + 54462 TIP3 10066 TIP3 OH2 OT -0.834000 15.9994 0 + 54463 TIP3 10066 TIP3 H1 HT 0.417000 1.00800 0 + 54464 TIP3 10066 TIP3 H2 HT 0.417000 1.00800 0 + 54465 TIP3 10067 TIP3 OH2 OT -0.834000 15.9994 0 + 54466 TIP3 10067 TIP3 H1 HT 0.417000 1.00800 0 + 54467 TIP3 10067 TIP3 H2 HT 0.417000 1.00800 0 + 54468 TIP3 10068 TIP3 OH2 OT -0.834000 15.9994 0 + 54469 TIP3 10068 TIP3 H1 HT 0.417000 1.00800 0 + 54470 TIP3 10068 TIP3 H2 HT 0.417000 1.00800 0 + 54471 TIP3 10069 TIP3 OH2 OT -0.834000 15.9994 0 + 54472 TIP3 10069 TIP3 H1 HT 0.417000 1.00800 0 + 54473 TIP3 10069 TIP3 H2 HT 0.417000 1.00800 0 + 54474 TIP3 10070 TIP3 OH2 OT -0.834000 15.9994 0 + 54475 TIP3 10070 TIP3 H1 HT 0.417000 1.00800 0 + 54476 TIP3 10070 TIP3 H2 HT 0.417000 1.00800 0 + 54477 TIP3 10071 TIP3 OH2 OT -0.834000 15.9994 0 + 54478 TIP3 10071 TIP3 H1 HT 0.417000 1.00800 0 + 54479 TIP3 10071 TIP3 H2 HT 0.417000 1.00800 0 + 54480 TIP3 10072 TIP3 OH2 OT -0.834000 15.9994 0 + 54481 TIP3 10072 TIP3 H1 HT 0.417000 1.00800 0 + 54482 TIP3 10072 TIP3 H2 HT 0.417000 1.00800 0 + 54483 TIP3 10073 TIP3 OH2 OT -0.834000 15.9994 0 + 54484 TIP3 10073 TIP3 H1 HT 0.417000 1.00800 0 + 54485 TIP3 10073 TIP3 H2 HT 0.417000 1.00800 0 + 54486 TIP3 10074 TIP3 OH2 OT -0.834000 15.9994 0 + 54487 TIP3 10074 TIP3 H1 HT 0.417000 1.00800 0 + 54488 TIP3 10074 TIP3 H2 HT 0.417000 1.00800 0 + 54489 TIP3 10075 TIP3 OH2 OT -0.834000 15.9994 0 + 54490 TIP3 10075 TIP3 H1 HT 0.417000 1.00800 0 + 54491 TIP3 10075 TIP3 H2 HT 0.417000 1.00800 0 + 54492 TIP3 10076 TIP3 OH2 OT -0.834000 15.9994 0 + 54493 TIP3 10076 TIP3 H1 HT 0.417000 1.00800 0 + 54494 TIP3 10076 TIP3 H2 HT 0.417000 1.00800 0 + 54495 TIP3 10077 TIP3 OH2 OT -0.834000 15.9994 0 + 54496 TIP3 10077 TIP3 H1 HT 0.417000 1.00800 0 + 54497 TIP3 10077 TIP3 H2 HT 0.417000 1.00800 0 + 54498 TIP3 10078 TIP3 OH2 OT -0.834000 15.9994 0 + 54499 TIP3 10078 TIP3 H1 HT 0.417000 1.00800 0 + 54500 TIP3 10078 TIP3 H2 HT 0.417000 1.00800 0 + 54501 TIP3 10079 TIP3 OH2 OT -0.834000 15.9994 0 + 54502 TIP3 10079 TIP3 H1 HT 0.417000 1.00800 0 + 54503 TIP3 10079 TIP3 H2 HT 0.417000 1.00800 0 + 54504 TIP3 10080 TIP3 OH2 OT -0.834000 15.9994 0 + 54505 TIP3 10080 TIP3 H1 HT 0.417000 1.00800 0 + 54506 TIP3 10080 TIP3 H2 HT 0.417000 1.00800 0 + 54507 TIP3 10081 TIP3 OH2 OT -0.834000 15.9994 0 + 54508 TIP3 10081 TIP3 H1 HT 0.417000 1.00800 0 + 54509 TIP3 10081 TIP3 H2 HT 0.417000 1.00800 0 + 54510 TIP3 10082 TIP3 OH2 OT -0.834000 15.9994 0 + 54511 TIP3 10082 TIP3 H1 HT 0.417000 1.00800 0 + 54512 TIP3 10082 TIP3 H2 HT 0.417000 1.00800 0 + 54513 TIP3 10083 TIP3 OH2 OT -0.834000 15.9994 0 + 54514 TIP3 10083 TIP3 H1 HT 0.417000 1.00800 0 + 54515 TIP3 10083 TIP3 H2 HT 0.417000 1.00800 0 + 54516 TIP3 10084 TIP3 OH2 OT -0.834000 15.9994 0 + 54517 TIP3 10084 TIP3 H1 HT 0.417000 1.00800 0 + 54518 TIP3 10084 TIP3 H2 HT 0.417000 1.00800 0 + 54519 TIP3 10085 TIP3 OH2 OT -0.834000 15.9994 0 + 54520 TIP3 10085 TIP3 H1 HT 0.417000 1.00800 0 + 54521 TIP3 10085 TIP3 H2 HT 0.417000 1.00800 0 + 54522 TIP3 10086 TIP3 OH2 OT -0.834000 15.9994 0 + 54523 TIP3 10086 TIP3 H1 HT 0.417000 1.00800 0 + 54524 TIP3 10086 TIP3 H2 HT 0.417000 1.00800 0 + 54525 TIP3 10087 TIP3 OH2 OT -0.834000 15.9994 0 + 54526 TIP3 10087 TIP3 H1 HT 0.417000 1.00800 0 + 54527 TIP3 10087 TIP3 H2 HT 0.417000 1.00800 0 + 54528 TIP3 10088 TIP3 OH2 OT -0.834000 15.9994 0 + 54529 TIP3 10088 TIP3 H1 HT 0.417000 1.00800 0 + 54530 TIP3 10088 TIP3 H2 HT 0.417000 1.00800 0 + 54531 TIP3 10089 TIP3 OH2 OT -0.834000 15.9994 0 + 54532 TIP3 10089 TIP3 H1 HT 0.417000 1.00800 0 + 54533 TIP3 10089 TIP3 H2 HT 0.417000 1.00800 0 + 54534 TIP3 10090 TIP3 OH2 OT -0.834000 15.9994 0 + 54535 TIP3 10090 TIP3 H1 HT 0.417000 1.00800 0 + 54536 TIP3 10090 TIP3 H2 HT 0.417000 1.00800 0 + 54537 TIP3 10091 TIP3 OH2 OT -0.834000 15.9994 0 + 54538 TIP3 10091 TIP3 H1 HT 0.417000 1.00800 0 + 54539 TIP3 10091 TIP3 H2 HT 0.417000 1.00800 0 + 54540 TIP3 10092 TIP3 OH2 OT -0.834000 15.9994 0 + 54541 TIP3 10092 TIP3 H1 HT 0.417000 1.00800 0 + 54542 TIP3 10092 TIP3 H2 HT 0.417000 1.00800 0 + 54543 TIP3 10093 TIP3 OH2 OT -0.834000 15.9994 0 + 54544 TIP3 10093 TIP3 H1 HT 0.417000 1.00800 0 + 54545 TIP3 10093 TIP3 H2 HT 0.417000 1.00800 0 + 54546 TIP3 10094 TIP3 OH2 OT -0.834000 15.9994 0 + 54547 TIP3 10094 TIP3 H1 HT 0.417000 1.00800 0 + 54548 TIP3 10094 TIP3 H2 HT 0.417000 1.00800 0 + 54549 TIP3 10095 TIP3 OH2 OT -0.834000 15.9994 0 + 54550 TIP3 10095 TIP3 H1 HT 0.417000 1.00800 0 + 54551 TIP3 10095 TIP3 H2 HT 0.417000 1.00800 0 + 54552 TIP3 10096 TIP3 OH2 OT -0.834000 15.9994 0 + 54553 TIP3 10096 TIP3 H1 HT 0.417000 1.00800 0 + 54554 TIP3 10096 TIP3 H2 HT 0.417000 1.00800 0 + 54555 TIP3 10097 TIP3 OH2 OT -0.834000 15.9994 0 + 54556 TIP3 10097 TIP3 H1 HT 0.417000 1.00800 0 + 54557 TIP3 10097 TIP3 H2 HT 0.417000 1.00800 0 + 54558 TIP3 10098 TIP3 OH2 OT -0.834000 15.9994 0 + 54559 TIP3 10098 TIP3 H1 HT 0.417000 1.00800 0 + 54560 TIP3 10098 TIP3 H2 HT 0.417000 1.00800 0 + 54561 TIP3 10099 TIP3 OH2 OT -0.834000 15.9994 0 + 54562 TIP3 10099 TIP3 H1 HT 0.417000 1.00800 0 + 54563 TIP3 10099 TIP3 H2 HT 0.417000 1.00800 0 + 54564 TIP3 10100 TIP3 OH2 OT -0.834000 15.9994 0 + 54565 TIP3 10100 TIP3 H1 HT 0.417000 1.00800 0 + 54566 TIP3 10100 TIP3 H2 HT 0.417000 1.00800 0 + 54567 TIP3 10101 TIP3 OH2 OT -0.834000 15.9994 0 + 54568 TIP3 10101 TIP3 H1 HT 0.417000 1.00800 0 + 54569 TIP3 10101 TIP3 H2 HT 0.417000 1.00800 0 + 54570 TIP3 10102 TIP3 OH2 OT -0.834000 15.9994 0 + 54571 TIP3 10102 TIP3 H1 HT 0.417000 1.00800 0 + 54572 TIP3 10102 TIP3 H2 HT 0.417000 1.00800 0 + 54573 TIP3 10103 TIP3 OH2 OT -0.834000 15.9994 0 + 54574 TIP3 10103 TIP3 H1 HT 0.417000 1.00800 0 + 54575 TIP3 10103 TIP3 H2 HT 0.417000 1.00800 0 + 54576 TIP3 10104 TIP3 OH2 OT -0.834000 15.9994 0 + 54577 TIP3 10104 TIP3 H1 HT 0.417000 1.00800 0 + 54578 TIP3 10104 TIP3 H2 HT 0.417000 1.00800 0 + 54579 TIP3 10105 TIP3 OH2 OT -0.834000 15.9994 0 + 54580 TIP3 10105 TIP3 H1 HT 0.417000 1.00800 0 + 54581 TIP3 10105 TIP3 H2 HT 0.417000 1.00800 0 + 54582 TIP3 10106 TIP3 OH2 OT -0.834000 15.9994 0 + 54583 TIP3 10106 TIP3 H1 HT 0.417000 1.00800 0 + 54584 TIP3 10106 TIP3 H2 HT 0.417000 1.00800 0 + 54585 TIP3 10107 TIP3 OH2 OT -0.834000 15.9994 0 + 54586 TIP3 10107 TIP3 H1 HT 0.417000 1.00800 0 + 54587 TIP3 10107 TIP3 H2 HT 0.417000 1.00800 0 + 54588 TIP3 10108 TIP3 OH2 OT -0.834000 15.9994 0 + 54589 TIP3 10108 TIP3 H1 HT 0.417000 1.00800 0 + 54590 TIP3 10108 TIP3 H2 HT 0.417000 1.00800 0 + 54591 TIP3 10109 TIP3 OH2 OT -0.834000 15.9994 0 + 54592 TIP3 10109 TIP3 H1 HT 0.417000 1.00800 0 + 54593 TIP3 10109 TIP3 H2 HT 0.417000 1.00800 0 + 54594 TIP3 10110 TIP3 OH2 OT -0.834000 15.9994 0 + 54595 TIP3 10110 TIP3 H1 HT 0.417000 1.00800 0 + 54596 TIP3 10110 TIP3 H2 HT 0.417000 1.00800 0 + 54597 TIP3 10111 TIP3 OH2 OT -0.834000 15.9994 0 + 54598 TIP3 10111 TIP3 H1 HT 0.417000 1.00800 0 + 54599 TIP3 10111 TIP3 H2 HT 0.417000 1.00800 0 + 54600 TIP3 10112 TIP3 OH2 OT -0.834000 15.9994 0 + 54601 TIP3 10112 TIP3 H1 HT 0.417000 1.00800 0 + 54602 TIP3 10112 TIP3 H2 HT 0.417000 1.00800 0 + 54603 TIP3 10113 TIP3 OH2 OT -0.834000 15.9994 0 + 54604 TIP3 10113 TIP3 H1 HT 0.417000 1.00800 0 + 54605 TIP3 10113 TIP3 H2 HT 0.417000 1.00800 0 + 54606 TIP3 10114 TIP3 OH2 OT -0.834000 15.9994 0 + 54607 TIP3 10114 TIP3 H1 HT 0.417000 1.00800 0 + 54608 TIP3 10114 TIP3 H2 HT 0.417000 1.00800 0 + 54609 TIP3 10115 TIP3 OH2 OT -0.834000 15.9994 0 + 54610 TIP3 10115 TIP3 H1 HT 0.417000 1.00800 0 + 54611 TIP3 10115 TIP3 H2 HT 0.417000 1.00800 0 + 54612 TIP3 10116 TIP3 OH2 OT -0.834000 15.9994 0 + 54613 TIP3 10116 TIP3 H1 HT 0.417000 1.00800 0 + 54614 TIP3 10116 TIP3 H2 HT 0.417000 1.00800 0 + 54615 TIP3 10117 TIP3 OH2 OT -0.834000 15.9994 0 + 54616 TIP3 10117 TIP3 H1 HT 0.417000 1.00800 0 + 54617 TIP3 10117 TIP3 H2 HT 0.417000 1.00800 0 + 54618 TIP3 10118 TIP3 OH2 OT -0.834000 15.9994 0 + 54619 TIP3 10118 TIP3 H1 HT 0.417000 1.00800 0 + 54620 TIP3 10118 TIP3 H2 HT 0.417000 1.00800 0 + 54621 TIP3 10119 TIP3 OH2 OT -0.834000 15.9994 0 + 54622 TIP3 10119 TIP3 H1 HT 0.417000 1.00800 0 + 54623 TIP3 10119 TIP3 H2 HT 0.417000 1.00800 0 + 54624 TIP3 10120 TIP3 OH2 OT -0.834000 15.9994 0 + 54625 TIP3 10120 TIP3 H1 HT 0.417000 1.00800 0 + 54626 TIP3 10120 TIP3 H2 HT 0.417000 1.00800 0 + 54627 TIP3 10121 TIP3 OH2 OT -0.834000 15.9994 0 + 54628 TIP3 10121 TIP3 H1 HT 0.417000 1.00800 0 + 54629 TIP3 10121 TIP3 H2 HT 0.417000 1.00800 0 + 54630 TIP3 10122 TIP3 OH2 OT -0.834000 15.9994 0 + 54631 TIP3 10122 TIP3 H1 HT 0.417000 1.00800 0 + 54632 TIP3 10122 TIP3 H2 HT 0.417000 1.00800 0 + 54633 TIP3 10123 TIP3 OH2 OT -0.834000 15.9994 0 + 54634 TIP3 10123 TIP3 H1 HT 0.417000 1.00800 0 + 54635 TIP3 10123 TIP3 H2 HT 0.417000 1.00800 0 + 54636 TIP3 10124 TIP3 OH2 OT -0.834000 15.9994 0 + 54637 TIP3 10124 TIP3 H1 HT 0.417000 1.00800 0 + 54638 TIP3 10124 TIP3 H2 HT 0.417000 1.00800 0 + 54639 TIP3 10125 TIP3 OH2 OT -0.834000 15.9994 0 + 54640 TIP3 10125 TIP3 H1 HT 0.417000 1.00800 0 + 54641 TIP3 10125 TIP3 H2 HT 0.417000 1.00800 0 + 54642 TIP3 10126 TIP3 OH2 OT -0.834000 15.9994 0 + 54643 TIP3 10126 TIP3 H1 HT 0.417000 1.00800 0 + 54644 TIP3 10126 TIP3 H2 HT 0.417000 1.00800 0 + 54645 TIP3 10127 TIP3 OH2 OT -0.834000 15.9994 0 + 54646 TIP3 10127 TIP3 H1 HT 0.417000 1.00800 0 + 54647 TIP3 10127 TIP3 H2 HT 0.417000 1.00800 0 + 54648 TIP3 10128 TIP3 OH2 OT -0.834000 15.9994 0 + 54649 TIP3 10128 TIP3 H1 HT 0.417000 1.00800 0 + 54650 TIP3 10128 TIP3 H2 HT 0.417000 1.00800 0 + 54651 TIP3 10129 TIP3 OH2 OT -0.834000 15.9994 0 + 54652 TIP3 10129 TIP3 H1 HT 0.417000 1.00800 0 + 54653 TIP3 10129 TIP3 H2 HT 0.417000 1.00800 0 + 54654 TIP3 10130 TIP3 OH2 OT -0.834000 15.9994 0 + 54655 TIP3 10130 TIP3 H1 HT 0.417000 1.00800 0 + 54656 TIP3 10130 TIP3 H2 HT 0.417000 1.00800 0 + 54657 TIP3 10131 TIP3 OH2 OT -0.834000 15.9994 0 + 54658 TIP3 10131 TIP3 H1 HT 0.417000 1.00800 0 + 54659 TIP3 10131 TIP3 H2 HT 0.417000 1.00800 0 + 54660 TIP3 10132 TIP3 OH2 OT -0.834000 15.9994 0 + 54661 TIP3 10132 TIP3 H1 HT 0.417000 1.00800 0 + 54662 TIP3 10132 TIP3 H2 HT 0.417000 1.00800 0 + 54663 TIP3 10133 TIP3 OH2 OT -0.834000 15.9994 0 + 54664 TIP3 10133 TIP3 H1 HT 0.417000 1.00800 0 + 54665 TIP3 10133 TIP3 H2 HT 0.417000 1.00800 0 + 54666 TIP3 10134 TIP3 OH2 OT -0.834000 15.9994 0 + 54667 TIP3 10134 TIP3 H1 HT 0.417000 1.00800 0 + 54668 TIP3 10134 TIP3 H2 HT 0.417000 1.00800 0 + 54669 TIP3 10135 TIP3 OH2 OT -0.834000 15.9994 0 + 54670 TIP3 10135 TIP3 H1 HT 0.417000 1.00800 0 + 54671 TIP3 10135 TIP3 H2 HT 0.417000 1.00800 0 + 54672 TIP3 10136 TIP3 OH2 OT -0.834000 15.9994 0 + 54673 TIP3 10136 TIP3 H1 HT 0.417000 1.00800 0 + 54674 TIP3 10136 TIP3 H2 HT 0.417000 1.00800 0 + 54675 TIP3 10137 TIP3 OH2 OT -0.834000 15.9994 0 + 54676 TIP3 10137 TIP3 H1 HT 0.417000 1.00800 0 + 54677 TIP3 10137 TIP3 H2 HT 0.417000 1.00800 0 + 54678 TIP3 10138 TIP3 OH2 OT -0.834000 15.9994 0 + 54679 TIP3 10138 TIP3 H1 HT 0.417000 1.00800 0 + 54680 TIP3 10138 TIP3 H2 HT 0.417000 1.00800 0 + 54681 TIP3 10139 TIP3 OH2 OT -0.834000 15.9994 0 + 54682 TIP3 10139 TIP3 H1 HT 0.417000 1.00800 0 + 54683 TIP3 10139 TIP3 H2 HT 0.417000 1.00800 0 + 54684 TIP3 10140 TIP3 OH2 OT -0.834000 15.9994 0 + 54685 TIP3 10140 TIP3 H1 HT 0.417000 1.00800 0 + 54686 TIP3 10140 TIP3 H2 HT 0.417000 1.00800 0 + 54687 TIP3 10141 TIP3 OH2 OT -0.834000 15.9994 0 + 54688 TIP3 10141 TIP3 H1 HT 0.417000 1.00800 0 + 54689 TIP3 10141 TIP3 H2 HT 0.417000 1.00800 0 + 54690 TIP3 10142 TIP3 OH2 OT -0.834000 15.9994 0 + 54691 TIP3 10142 TIP3 H1 HT 0.417000 1.00800 0 + 54692 TIP3 10142 TIP3 H2 HT 0.417000 1.00800 0 + 54693 TIP3 10143 TIP3 OH2 OT -0.834000 15.9994 0 + 54694 TIP3 10143 TIP3 H1 HT 0.417000 1.00800 0 + 54695 TIP3 10143 TIP3 H2 HT 0.417000 1.00800 0 + 54696 TIP3 10144 TIP3 OH2 OT -0.834000 15.9994 0 + 54697 TIP3 10144 TIP3 H1 HT 0.417000 1.00800 0 + 54698 TIP3 10144 TIP3 H2 HT 0.417000 1.00800 0 + 54699 TIP3 10145 TIP3 OH2 OT -0.834000 15.9994 0 + 54700 TIP3 10145 TIP3 H1 HT 0.417000 1.00800 0 + 54701 TIP3 10145 TIP3 H2 HT 0.417000 1.00800 0 + 54702 TIP3 10146 TIP3 OH2 OT -0.834000 15.9994 0 + 54703 TIP3 10146 TIP3 H1 HT 0.417000 1.00800 0 + 54704 TIP3 10146 TIP3 H2 HT 0.417000 1.00800 0 + 54705 TIP3 10147 TIP3 OH2 OT -0.834000 15.9994 0 + 54706 TIP3 10147 TIP3 H1 HT 0.417000 1.00800 0 + 54707 TIP3 10147 TIP3 H2 HT 0.417000 1.00800 0 + 54708 TIP3 10148 TIP3 OH2 OT -0.834000 15.9994 0 + 54709 TIP3 10148 TIP3 H1 HT 0.417000 1.00800 0 + 54710 TIP3 10148 TIP3 H2 HT 0.417000 1.00800 0 + 54711 TIP3 10149 TIP3 OH2 OT -0.834000 15.9994 0 + 54712 TIP3 10149 TIP3 H1 HT 0.417000 1.00800 0 + 54713 TIP3 10149 TIP3 H2 HT 0.417000 1.00800 0 + 54714 TIP3 10150 TIP3 OH2 OT -0.834000 15.9994 0 + 54715 TIP3 10150 TIP3 H1 HT 0.417000 1.00800 0 + 54716 TIP3 10150 TIP3 H2 HT 0.417000 1.00800 0 + 54717 TIP3 10151 TIP3 OH2 OT -0.834000 15.9994 0 + 54718 TIP3 10151 TIP3 H1 HT 0.417000 1.00800 0 + 54719 TIP3 10151 TIP3 H2 HT 0.417000 1.00800 0 + 54720 TIP3 10152 TIP3 OH2 OT -0.834000 15.9994 0 + 54721 TIP3 10152 TIP3 H1 HT 0.417000 1.00800 0 + 54722 TIP3 10152 TIP3 H2 HT 0.417000 1.00800 0 + 54723 TIP3 10153 TIP3 OH2 OT -0.834000 15.9994 0 + 54724 TIP3 10153 TIP3 H1 HT 0.417000 1.00800 0 + 54725 TIP3 10153 TIP3 H2 HT 0.417000 1.00800 0 + 54726 TIP3 10154 TIP3 OH2 OT -0.834000 15.9994 0 + 54727 TIP3 10154 TIP3 H1 HT 0.417000 1.00800 0 + 54728 TIP3 10154 TIP3 H2 HT 0.417000 1.00800 0 + 54729 TIP3 10155 TIP3 OH2 OT -0.834000 15.9994 0 + 54730 TIP3 10155 TIP3 H1 HT 0.417000 1.00800 0 + 54731 TIP3 10155 TIP3 H2 HT 0.417000 1.00800 0 + 54732 TIP3 10156 TIP3 OH2 OT -0.834000 15.9994 0 + 54733 TIP3 10156 TIP3 H1 HT 0.417000 1.00800 0 + 54734 TIP3 10156 TIP3 H2 HT 0.417000 1.00800 0 + 54735 TIP3 10157 TIP3 OH2 OT -0.834000 15.9994 0 + 54736 TIP3 10157 TIP3 H1 HT 0.417000 1.00800 0 + 54737 TIP3 10157 TIP3 H2 HT 0.417000 1.00800 0 + 54738 TIP3 10158 TIP3 OH2 OT -0.834000 15.9994 0 + 54739 TIP3 10158 TIP3 H1 HT 0.417000 1.00800 0 + 54740 TIP3 10158 TIP3 H2 HT 0.417000 1.00800 0 + 54741 TIP3 10159 TIP3 OH2 OT -0.834000 15.9994 0 + 54742 TIP3 10159 TIP3 H1 HT 0.417000 1.00800 0 + 54743 TIP3 10159 TIP3 H2 HT 0.417000 1.00800 0 + 54744 TIP3 10160 TIP3 OH2 OT -0.834000 15.9994 0 + 54745 TIP3 10160 TIP3 H1 HT 0.417000 1.00800 0 + 54746 TIP3 10160 TIP3 H2 HT 0.417000 1.00800 0 + 54747 TIP3 10161 TIP3 OH2 OT -0.834000 15.9994 0 + 54748 TIP3 10161 TIP3 H1 HT 0.417000 1.00800 0 + 54749 TIP3 10161 TIP3 H2 HT 0.417000 1.00800 0 + 54750 TIP3 10162 TIP3 OH2 OT -0.834000 15.9994 0 + 54751 TIP3 10162 TIP3 H1 HT 0.417000 1.00800 0 + 54752 TIP3 10162 TIP3 H2 HT 0.417000 1.00800 0 + 54753 TIP3 10163 TIP3 OH2 OT -0.834000 15.9994 0 + 54754 TIP3 10163 TIP3 H1 HT 0.417000 1.00800 0 + 54755 TIP3 10163 TIP3 H2 HT 0.417000 1.00800 0 + 54756 TIP3 10164 TIP3 OH2 OT -0.834000 15.9994 0 + 54757 TIP3 10164 TIP3 H1 HT 0.417000 1.00800 0 + 54758 TIP3 10164 TIP3 H2 HT 0.417000 1.00800 0 + 54759 TIP3 10165 TIP3 OH2 OT -0.834000 15.9994 0 + 54760 TIP3 10165 TIP3 H1 HT 0.417000 1.00800 0 + 54761 TIP3 10165 TIP3 H2 HT 0.417000 1.00800 0 + 54762 TIP3 10166 TIP3 OH2 OT -0.834000 15.9994 0 + 54763 TIP3 10166 TIP3 H1 HT 0.417000 1.00800 0 + 54764 TIP3 10166 TIP3 H2 HT 0.417000 1.00800 0 + 54765 TIP3 10167 TIP3 OH2 OT -0.834000 15.9994 0 + 54766 TIP3 10167 TIP3 H1 HT 0.417000 1.00800 0 + 54767 TIP3 10167 TIP3 H2 HT 0.417000 1.00800 0 + 54768 TIP3 10168 TIP3 OH2 OT -0.834000 15.9994 0 + 54769 TIP3 10168 TIP3 H1 HT 0.417000 1.00800 0 + 54770 TIP3 10168 TIP3 H2 HT 0.417000 1.00800 0 + 54771 TIP3 10169 TIP3 OH2 OT -0.834000 15.9994 0 + 54772 TIP3 10169 TIP3 H1 HT 0.417000 1.00800 0 + 54773 TIP3 10169 TIP3 H2 HT 0.417000 1.00800 0 + 54774 TIP3 10170 TIP3 OH2 OT -0.834000 15.9994 0 + 54775 TIP3 10170 TIP3 H1 HT 0.417000 1.00800 0 + 54776 TIP3 10170 TIP3 H2 HT 0.417000 1.00800 0 + 54777 TIP3 10171 TIP3 OH2 OT -0.834000 15.9994 0 + 54778 TIP3 10171 TIP3 H1 HT 0.417000 1.00800 0 + 54779 TIP3 10171 TIP3 H2 HT 0.417000 1.00800 0 + 54780 TIP3 10172 TIP3 OH2 OT -0.834000 15.9994 0 + 54781 TIP3 10172 TIP3 H1 HT 0.417000 1.00800 0 + 54782 TIP3 10172 TIP3 H2 HT 0.417000 1.00800 0 + 54783 TIP3 10173 TIP3 OH2 OT -0.834000 15.9994 0 + 54784 TIP3 10173 TIP3 H1 HT 0.417000 1.00800 0 + 54785 TIP3 10173 TIP3 H2 HT 0.417000 1.00800 0 + 54786 TIP3 10174 TIP3 OH2 OT -0.834000 15.9994 0 + 54787 TIP3 10174 TIP3 H1 HT 0.417000 1.00800 0 + 54788 TIP3 10174 TIP3 H2 HT 0.417000 1.00800 0 + 54789 TIP3 10175 TIP3 OH2 OT -0.834000 15.9994 0 + 54790 TIP3 10175 TIP3 H1 HT 0.417000 1.00800 0 + 54791 TIP3 10175 TIP3 H2 HT 0.417000 1.00800 0 + 54792 TIP3 10176 TIP3 OH2 OT -0.834000 15.9994 0 + 54793 TIP3 10176 TIP3 H1 HT 0.417000 1.00800 0 + 54794 TIP3 10176 TIP3 H2 HT 0.417000 1.00800 0 + 54795 TIP3 10177 TIP3 OH2 OT -0.834000 15.9994 0 + 54796 TIP3 10177 TIP3 H1 HT 0.417000 1.00800 0 + 54797 TIP3 10177 TIP3 H2 HT 0.417000 1.00800 0 + 54798 TIP3 10178 TIP3 OH2 OT -0.834000 15.9994 0 + 54799 TIP3 10178 TIP3 H1 HT 0.417000 1.00800 0 + 54800 TIP3 10178 TIP3 H2 HT 0.417000 1.00800 0 + 54801 TIP3 10179 TIP3 OH2 OT -0.834000 15.9994 0 + 54802 TIP3 10179 TIP3 H1 HT 0.417000 1.00800 0 + 54803 TIP3 10179 TIP3 H2 HT 0.417000 1.00800 0 + 54804 TIP3 10180 TIP3 OH2 OT -0.834000 15.9994 0 + 54805 TIP3 10180 TIP3 H1 HT 0.417000 1.00800 0 + 54806 TIP3 10180 TIP3 H2 HT 0.417000 1.00800 0 + 54807 TIP3 10181 TIP3 OH2 OT -0.834000 15.9994 0 + 54808 TIP3 10181 TIP3 H1 HT 0.417000 1.00800 0 + 54809 TIP3 10181 TIP3 H2 HT 0.417000 1.00800 0 + 54810 TIP3 10182 TIP3 OH2 OT -0.834000 15.9994 0 + 54811 TIP3 10182 TIP3 H1 HT 0.417000 1.00800 0 + 54812 TIP3 10182 TIP3 H2 HT 0.417000 1.00800 0 + 54813 TIP3 10183 TIP3 OH2 OT -0.834000 15.9994 0 + 54814 TIP3 10183 TIP3 H1 HT 0.417000 1.00800 0 + 54815 TIP3 10183 TIP3 H2 HT 0.417000 1.00800 0 + 54816 TIP3 10184 TIP3 OH2 OT -0.834000 15.9994 0 + 54817 TIP3 10184 TIP3 H1 HT 0.417000 1.00800 0 + 54818 TIP3 10184 TIP3 H2 HT 0.417000 1.00800 0 + 54819 TIP3 10185 TIP3 OH2 OT -0.834000 15.9994 0 + 54820 TIP3 10185 TIP3 H1 HT 0.417000 1.00800 0 + 54821 TIP3 10185 TIP3 H2 HT 0.417000 1.00800 0 + 54822 TIP3 10186 TIP3 OH2 OT -0.834000 15.9994 0 + 54823 TIP3 10186 TIP3 H1 HT 0.417000 1.00800 0 + 54824 TIP3 10186 TIP3 H2 HT 0.417000 1.00800 0 + 54825 TIP3 10187 TIP3 OH2 OT -0.834000 15.9994 0 + 54826 TIP3 10187 TIP3 H1 HT 0.417000 1.00800 0 + 54827 TIP3 10187 TIP3 H2 HT 0.417000 1.00800 0 + 54828 TIP3 10188 TIP3 OH2 OT -0.834000 15.9994 0 + 54829 TIP3 10188 TIP3 H1 HT 0.417000 1.00800 0 + 54830 TIP3 10188 TIP3 H2 HT 0.417000 1.00800 0 + 54831 TIP3 10189 TIP3 OH2 OT -0.834000 15.9994 0 + 54832 TIP3 10189 TIP3 H1 HT 0.417000 1.00800 0 + 54833 TIP3 10189 TIP3 H2 HT 0.417000 1.00800 0 + 54834 TIP3 10190 TIP3 OH2 OT -0.834000 15.9994 0 + 54835 TIP3 10190 TIP3 H1 HT 0.417000 1.00800 0 + 54836 TIP3 10190 TIP3 H2 HT 0.417000 1.00800 0 + 54837 TIP3 10191 TIP3 OH2 OT -0.834000 15.9994 0 + 54838 TIP3 10191 TIP3 H1 HT 0.417000 1.00800 0 + 54839 TIP3 10191 TIP3 H2 HT 0.417000 1.00800 0 + 54840 TIP3 10192 TIP3 OH2 OT -0.834000 15.9994 0 + 54841 TIP3 10192 TIP3 H1 HT 0.417000 1.00800 0 + 54842 TIP3 10192 TIP3 H2 HT 0.417000 1.00800 0 + 54843 TIP3 10193 TIP3 OH2 OT -0.834000 15.9994 0 + 54844 TIP3 10193 TIP3 H1 HT 0.417000 1.00800 0 + 54845 TIP3 10193 TIP3 H2 HT 0.417000 1.00800 0 + 54846 TIP3 10194 TIP3 OH2 OT -0.834000 15.9994 0 + 54847 TIP3 10194 TIP3 H1 HT 0.417000 1.00800 0 + 54848 TIP3 10194 TIP3 H2 HT 0.417000 1.00800 0 + 54849 TIP3 10195 TIP3 OH2 OT -0.834000 15.9994 0 + 54850 TIP3 10195 TIP3 H1 HT 0.417000 1.00800 0 + 54851 TIP3 10195 TIP3 H2 HT 0.417000 1.00800 0 + 54852 TIP3 10196 TIP3 OH2 OT -0.834000 15.9994 0 + 54853 TIP3 10196 TIP3 H1 HT 0.417000 1.00800 0 + 54854 TIP3 10196 TIP3 H2 HT 0.417000 1.00800 0 + 54855 TIP3 10197 TIP3 OH2 OT -0.834000 15.9994 0 + 54856 TIP3 10197 TIP3 H1 HT 0.417000 1.00800 0 + 54857 TIP3 10197 TIP3 H2 HT 0.417000 1.00800 0 + 54858 TIP3 10198 TIP3 OH2 OT -0.834000 15.9994 0 + 54859 TIP3 10198 TIP3 H1 HT 0.417000 1.00800 0 + 54860 TIP3 10198 TIP3 H2 HT 0.417000 1.00800 0 + 54861 TIP3 10199 TIP3 OH2 OT -0.834000 15.9994 0 + 54862 TIP3 10199 TIP3 H1 HT 0.417000 1.00800 0 + 54863 TIP3 10199 TIP3 H2 HT 0.417000 1.00800 0 + 54864 TIP3 10200 TIP3 OH2 OT -0.834000 15.9994 0 + 54865 TIP3 10200 TIP3 H1 HT 0.417000 1.00800 0 + 54866 TIP3 10200 TIP3 H2 HT 0.417000 1.00800 0 + 54867 TIP3 10201 TIP3 OH2 OT -0.834000 15.9994 0 + 54868 TIP3 10201 TIP3 H1 HT 0.417000 1.00800 0 + 54869 TIP3 10201 TIP3 H2 HT 0.417000 1.00800 0 + 54870 TIP3 10202 TIP3 OH2 OT -0.834000 15.9994 0 + 54871 TIP3 10202 TIP3 H1 HT 0.417000 1.00800 0 + 54872 TIP3 10202 TIP3 H2 HT 0.417000 1.00800 0 + 54873 TIP3 10203 TIP3 OH2 OT -0.834000 15.9994 0 + 54874 TIP3 10203 TIP3 H1 HT 0.417000 1.00800 0 + 54875 TIP3 10203 TIP3 H2 HT 0.417000 1.00800 0 + 54876 TIP3 10204 TIP3 OH2 OT -0.834000 15.9994 0 + 54877 TIP3 10204 TIP3 H1 HT 0.417000 1.00800 0 + 54878 TIP3 10204 TIP3 H2 HT 0.417000 1.00800 0 + 54879 TIP3 10205 TIP3 OH2 OT -0.834000 15.9994 0 + 54880 TIP3 10205 TIP3 H1 HT 0.417000 1.00800 0 + 54881 TIP3 10205 TIP3 H2 HT 0.417000 1.00800 0 + 54882 TIP3 10206 TIP3 OH2 OT -0.834000 15.9994 0 + 54883 TIP3 10206 TIP3 H1 HT 0.417000 1.00800 0 + 54884 TIP3 10206 TIP3 H2 HT 0.417000 1.00800 0 + 54885 TIP3 10207 TIP3 OH2 OT -0.834000 15.9994 0 + 54886 TIP3 10207 TIP3 H1 HT 0.417000 1.00800 0 + 54887 TIP3 10207 TIP3 H2 HT 0.417000 1.00800 0 + 54888 TIP3 10208 TIP3 OH2 OT -0.834000 15.9994 0 + 54889 TIP3 10208 TIP3 H1 HT 0.417000 1.00800 0 + 54890 TIP3 10208 TIP3 H2 HT 0.417000 1.00800 0 + 54891 TIP3 10209 TIP3 OH2 OT -0.834000 15.9994 0 + 54892 TIP3 10209 TIP3 H1 HT 0.417000 1.00800 0 + 54893 TIP3 10209 TIP3 H2 HT 0.417000 1.00800 0 + 54894 TIP3 10210 TIP3 OH2 OT -0.834000 15.9994 0 + 54895 TIP3 10210 TIP3 H1 HT 0.417000 1.00800 0 + 54896 TIP3 10210 TIP3 H2 HT 0.417000 1.00800 0 + 54897 TIP3 10211 TIP3 OH2 OT -0.834000 15.9994 0 + 54898 TIP3 10211 TIP3 H1 HT 0.417000 1.00800 0 + 54899 TIP3 10211 TIP3 H2 HT 0.417000 1.00800 0 + 54900 TIP3 10212 TIP3 OH2 OT -0.834000 15.9994 0 + 54901 TIP3 10212 TIP3 H1 HT 0.417000 1.00800 0 + 54902 TIP3 10212 TIP3 H2 HT 0.417000 1.00800 0 + 54903 TIP3 10213 TIP3 OH2 OT -0.834000 15.9994 0 + 54904 TIP3 10213 TIP3 H1 HT 0.417000 1.00800 0 + 54905 TIP3 10213 TIP3 H2 HT 0.417000 1.00800 0 + 54906 TIP3 10214 TIP3 OH2 OT -0.834000 15.9994 0 + 54907 TIP3 10214 TIP3 H1 HT 0.417000 1.00800 0 + 54908 TIP3 10214 TIP3 H2 HT 0.417000 1.00800 0 + 54909 TIP3 10215 TIP3 OH2 OT -0.834000 15.9994 0 + 54910 TIP3 10215 TIP3 H1 HT 0.417000 1.00800 0 + 54911 TIP3 10215 TIP3 H2 HT 0.417000 1.00800 0 + 54912 TIP3 10216 TIP3 OH2 OT -0.834000 15.9994 0 + 54913 TIP3 10216 TIP3 H1 HT 0.417000 1.00800 0 + 54914 TIP3 10216 TIP3 H2 HT 0.417000 1.00800 0 + 54915 TIP3 10217 TIP3 OH2 OT -0.834000 15.9994 0 + 54916 TIP3 10217 TIP3 H1 HT 0.417000 1.00800 0 + 54917 TIP3 10217 TIP3 H2 HT 0.417000 1.00800 0 + 54918 TIP3 10218 TIP3 OH2 OT -0.834000 15.9994 0 + 54919 TIP3 10218 TIP3 H1 HT 0.417000 1.00800 0 + 54920 TIP3 10218 TIP3 H2 HT 0.417000 1.00800 0 + 54921 TIP3 10219 TIP3 OH2 OT -0.834000 15.9994 0 + 54922 TIP3 10219 TIP3 H1 HT 0.417000 1.00800 0 + 54923 TIP3 10219 TIP3 H2 HT 0.417000 1.00800 0 + 54924 TIP3 10220 TIP3 OH2 OT -0.834000 15.9994 0 + 54925 TIP3 10220 TIP3 H1 HT 0.417000 1.00800 0 + 54926 TIP3 10220 TIP3 H2 HT 0.417000 1.00800 0 + 54927 TIP3 10221 TIP3 OH2 OT -0.834000 15.9994 0 + 54928 TIP3 10221 TIP3 H1 HT 0.417000 1.00800 0 + 54929 TIP3 10221 TIP3 H2 HT 0.417000 1.00800 0 + 54930 TIP3 10222 TIP3 OH2 OT -0.834000 15.9994 0 + 54931 TIP3 10222 TIP3 H1 HT 0.417000 1.00800 0 + 54932 TIP3 10222 TIP3 H2 HT 0.417000 1.00800 0 + 54933 TIP3 10223 TIP3 OH2 OT -0.834000 15.9994 0 + 54934 TIP3 10223 TIP3 H1 HT 0.417000 1.00800 0 + 54935 TIP3 10223 TIP3 H2 HT 0.417000 1.00800 0 + 54936 TIP3 10224 TIP3 OH2 OT -0.834000 15.9994 0 + 54937 TIP3 10224 TIP3 H1 HT 0.417000 1.00800 0 + 54938 TIP3 10224 TIP3 H2 HT 0.417000 1.00800 0 + 54939 TIP3 10225 TIP3 OH2 OT -0.834000 15.9994 0 + 54940 TIP3 10225 TIP3 H1 HT 0.417000 1.00800 0 + 54941 TIP3 10225 TIP3 H2 HT 0.417000 1.00800 0 + 54942 TIP3 10226 TIP3 OH2 OT -0.834000 15.9994 0 + 54943 TIP3 10226 TIP3 H1 HT 0.417000 1.00800 0 + 54944 TIP3 10226 TIP3 H2 HT 0.417000 1.00800 0 + 54945 TIP3 10227 TIP3 OH2 OT -0.834000 15.9994 0 + 54946 TIP3 10227 TIP3 H1 HT 0.417000 1.00800 0 + 54947 TIP3 10227 TIP3 H2 HT 0.417000 1.00800 0 + 54948 TIP3 10228 TIP3 OH2 OT -0.834000 15.9994 0 + 54949 TIP3 10228 TIP3 H1 HT 0.417000 1.00800 0 + 54950 TIP3 10228 TIP3 H2 HT 0.417000 1.00800 0 + 54951 TIP3 10229 TIP3 OH2 OT -0.834000 15.9994 0 + 54952 TIP3 10229 TIP3 H1 HT 0.417000 1.00800 0 + 54953 TIP3 10229 TIP3 H2 HT 0.417000 1.00800 0 + 54954 TIP3 10230 TIP3 OH2 OT -0.834000 15.9994 0 + 54955 TIP3 10230 TIP3 H1 HT 0.417000 1.00800 0 + 54956 TIP3 10230 TIP3 H2 HT 0.417000 1.00800 0 + 54957 TIP3 10231 TIP3 OH2 OT -0.834000 15.9994 0 + 54958 TIP3 10231 TIP3 H1 HT 0.417000 1.00800 0 + 54959 TIP3 10231 TIP3 H2 HT 0.417000 1.00800 0 + 54960 TIP3 10232 TIP3 OH2 OT -0.834000 15.9994 0 + 54961 TIP3 10232 TIP3 H1 HT 0.417000 1.00800 0 + 54962 TIP3 10232 TIP3 H2 HT 0.417000 1.00800 0 + 54963 TIP3 10233 TIP3 OH2 OT -0.834000 15.9994 0 + 54964 TIP3 10233 TIP3 H1 HT 0.417000 1.00800 0 + 54965 TIP3 10233 TIP3 H2 HT 0.417000 1.00800 0 + 54966 TIP3 10234 TIP3 OH2 OT -0.834000 15.9994 0 + 54967 TIP3 10234 TIP3 H1 HT 0.417000 1.00800 0 + 54968 TIP3 10234 TIP3 H2 HT 0.417000 1.00800 0 + 54969 TIP3 10235 TIP3 OH2 OT -0.834000 15.9994 0 + 54970 TIP3 10235 TIP3 H1 HT 0.417000 1.00800 0 + 54971 TIP3 10235 TIP3 H2 HT 0.417000 1.00800 0 + 54972 TIP3 10236 TIP3 OH2 OT -0.834000 15.9994 0 + 54973 TIP3 10236 TIP3 H1 HT 0.417000 1.00800 0 + 54974 TIP3 10236 TIP3 H2 HT 0.417000 1.00800 0 + 54975 TIP3 10237 TIP3 OH2 OT -0.834000 15.9994 0 + 54976 TIP3 10237 TIP3 H1 HT 0.417000 1.00800 0 + 54977 TIP3 10237 TIP3 H2 HT 0.417000 1.00800 0 + 54978 TIP3 10238 TIP3 OH2 OT -0.834000 15.9994 0 + 54979 TIP3 10238 TIP3 H1 HT 0.417000 1.00800 0 + 54980 TIP3 10238 TIP3 H2 HT 0.417000 1.00800 0 + 54981 TIP3 10239 TIP3 OH2 OT -0.834000 15.9994 0 + 54982 TIP3 10239 TIP3 H1 HT 0.417000 1.00800 0 + 54983 TIP3 10239 TIP3 H2 HT 0.417000 1.00800 0 + 54984 TIP3 10240 TIP3 OH2 OT -0.834000 15.9994 0 + 54985 TIP3 10240 TIP3 H1 HT 0.417000 1.00800 0 + 54986 TIP3 10240 TIP3 H2 HT 0.417000 1.00800 0 + 54987 TIP3 10241 TIP3 OH2 OT -0.834000 15.9994 0 + 54988 TIP3 10241 TIP3 H1 HT 0.417000 1.00800 0 + 54989 TIP3 10241 TIP3 H2 HT 0.417000 1.00800 0 + 54990 TIP3 10242 TIP3 OH2 OT -0.834000 15.9994 0 + 54991 TIP3 10242 TIP3 H1 HT 0.417000 1.00800 0 + 54992 TIP3 10242 TIP3 H2 HT 0.417000 1.00800 0 + 54993 TIP3 10243 TIP3 OH2 OT -0.834000 15.9994 0 + 54994 TIP3 10243 TIP3 H1 HT 0.417000 1.00800 0 + 54995 TIP3 10243 TIP3 H2 HT 0.417000 1.00800 0 + 54996 TIP3 10244 TIP3 OH2 OT -0.834000 15.9994 0 + 54997 TIP3 10244 TIP3 H1 HT 0.417000 1.00800 0 + 54998 TIP3 10244 TIP3 H2 HT 0.417000 1.00800 0 + 54999 TIP3 10245 TIP3 OH2 OT -0.834000 15.9994 0 + 55000 TIP3 10245 TIP3 H1 HT 0.417000 1.00800 0 + 55001 TIP3 10245 TIP3 H2 HT 0.417000 1.00800 0 + 55002 TIP3 10246 TIP3 OH2 OT -0.834000 15.9994 0 + 55003 TIP3 10246 TIP3 H1 HT 0.417000 1.00800 0 + 55004 TIP3 10246 TIP3 H2 HT 0.417000 1.00800 0 + 55005 TIP3 10247 TIP3 OH2 OT -0.834000 15.9994 0 + 55006 TIP3 10247 TIP3 H1 HT 0.417000 1.00800 0 + 55007 TIP3 10247 TIP3 H2 HT 0.417000 1.00800 0 + 55008 TIP3 10248 TIP3 OH2 OT -0.834000 15.9994 0 + 55009 TIP3 10248 TIP3 H1 HT 0.417000 1.00800 0 + 55010 TIP3 10248 TIP3 H2 HT 0.417000 1.00800 0 + 55011 TIP3 10249 TIP3 OH2 OT -0.834000 15.9994 0 + 55012 TIP3 10249 TIP3 H1 HT 0.417000 1.00800 0 + 55013 TIP3 10249 TIP3 H2 HT 0.417000 1.00800 0 + 55014 TIP3 10250 TIP3 OH2 OT -0.834000 15.9994 0 + 55015 TIP3 10250 TIP3 H1 HT 0.417000 1.00800 0 + 55016 TIP3 10250 TIP3 H2 HT 0.417000 1.00800 0 + 55017 TIP3 10251 TIP3 OH2 OT -0.834000 15.9994 0 + 55018 TIP3 10251 TIP3 H1 HT 0.417000 1.00800 0 + 55019 TIP3 10251 TIP3 H2 HT 0.417000 1.00800 0 + 55020 TIP3 10252 TIP3 OH2 OT -0.834000 15.9994 0 + 55021 TIP3 10252 TIP3 H1 HT 0.417000 1.00800 0 + 55022 TIP3 10252 TIP3 H2 HT 0.417000 1.00800 0 + 55023 TIP3 10253 TIP3 OH2 OT -0.834000 15.9994 0 + 55024 TIP3 10253 TIP3 H1 HT 0.417000 1.00800 0 + 55025 TIP3 10253 TIP3 H2 HT 0.417000 1.00800 0 + 55026 TIP3 10254 TIP3 OH2 OT -0.834000 15.9994 0 + 55027 TIP3 10254 TIP3 H1 HT 0.417000 1.00800 0 + 55028 TIP3 10254 TIP3 H2 HT 0.417000 1.00800 0 + 55029 TIP3 10255 TIP3 OH2 OT -0.834000 15.9994 0 + 55030 TIP3 10255 TIP3 H1 HT 0.417000 1.00800 0 + 55031 TIP3 10255 TIP3 H2 HT 0.417000 1.00800 0 + 55032 TIP3 10256 TIP3 OH2 OT -0.834000 15.9994 0 + 55033 TIP3 10256 TIP3 H1 HT 0.417000 1.00800 0 + 55034 TIP3 10256 TIP3 H2 HT 0.417000 1.00800 0 + 55035 TIP3 10257 TIP3 OH2 OT -0.834000 15.9994 0 + 55036 TIP3 10257 TIP3 H1 HT 0.417000 1.00800 0 + 55037 TIP3 10257 TIP3 H2 HT 0.417000 1.00800 0 + 55038 TIP3 10258 TIP3 OH2 OT -0.834000 15.9994 0 + 55039 TIP3 10258 TIP3 H1 HT 0.417000 1.00800 0 + 55040 TIP3 10258 TIP3 H2 HT 0.417000 1.00800 0 + 55041 TIP3 10259 TIP3 OH2 OT -0.834000 15.9994 0 + 55042 TIP3 10259 TIP3 H1 HT 0.417000 1.00800 0 + 55043 TIP3 10259 TIP3 H2 HT 0.417000 1.00800 0 + 55044 TIP3 10260 TIP3 OH2 OT -0.834000 15.9994 0 + 55045 TIP3 10260 TIP3 H1 HT 0.417000 1.00800 0 + 55046 TIP3 10260 TIP3 H2 HT 0.417000 1.00800 0 + 55047 TIP3 10261 TIP3 OH2 OT -0.834000 15.9994 0 + 55048 TIP3 10261 TIP3 H1 HT 0.417000 1.00800 0 + 55049 TIP3 10261 TIP3 H2 HT 0.417000 1.00800 0 + 55050 TIP3 10262 TIP3 OH2 OT -0.834000 15.9994 0 + 55051 TIP3 10262 TIP3 H1 HT 0.417000 1.00800 0 + 55052 TIP3 10262 TIP3 H2 HT 0.417000 1.00800 0 + 55053 TIP3 10263 TIP3 OH2 OT -0.834000 15.9994 0 + 55054 TIP3 10263 TIP3 H1 HT 0.417000 1.00800 0 + 55055 TIP3 10263 TIP3 H2 HT 0.417000 1.00800 0 + 55056 TIP3 10264 TIP3 OH2 OT -0.834000 15.9994 0 + 55057 TIP3 10264 TIP3 H1 HT 0.417000 1.00800 0 + 55058 TIP3 10264 TIP3 H2 HT 0.417000 1.00800 0 + 55059 TIP3 10265 TIP3 OH2 OT -0.834000 15.9994 0 + 55060 TIP3 10265 TIP3 H1 HT 0.417000 1.00800 0 + 55061 TIP3 10265 TIP3 H2 HT 0.417000 1.00800 0 + 55062 TIP3 10266 TIP3 OH2 OT -0.834000 15.9994 0 + 55063 TIP3 10266 TIP3 H1 HT 0.417000 1.00800 0 + 55064 TIP3 10266 TIP3 H2 HT 0.417000 1.00800 0 + 55065 TIP3 10267 TIP3 OH2 OT -0.834000 15.9994 0 + 55066 TIP3 10267 TIP3 H1 HT 0.417000 1.00800 0 + 55067 TIP3 10267 TIP3 H2 HT 0.417000 1.00800 0 + 55068 TIP3 10268 TIP3 OH2 OT -0.834000 15.9994 0 + 55069 TIP3 10268 TIP3 H1 HT 0.417000 1.00800 0 + 55070 TIP3 10268 TIP3 H2 HT 0.417000 1.00800 0 + 55071 TIP3 10269 TIP3 OH2 OT -0.834000 15.9994 0 + 55072 TIP3 10269 TIP3 H1 HT 0.417000 1.00800 0 + 55073 TIP3 10269 TIP3 H2 HT 0.417000 1.00800 0 + 55074 TIP3 10270 TIP3 OH2 OT -0.834000 15.9994 0 + 55075 TIP3 10270 TIP3 H1 HT 0.417000 1.00800 0 + 55076 TIP3 10270 TIP3 H2 HT 0.417000 1.00800 0 + 55077 TIP3 10271 TIP3 OH2 OT -0.834000 15.9994 0 + 55078 TIP3 10271 TIP3 H1 HT 0.417000 1.00800 0 + 55079 TIP3 10271 TIP3 H2 HT 0.417000 1.00800 0 + 55080 TIP3 10272 TIP3 OH2 OT 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0.417000 1.00800 0 + 55161 TIP3 10299 TIP3 OH2 OT -0.834000 15.9994 0 + 55162 TIP3 10299 TIP3 H1 HT 0.417000 1.00800 0 + 55163 TIP3 10299 TIP3 H2 HT 0.417000 1.00800 0 + 55164 TIP3 10300 TIP3 OH2 OT -0.834000 15.9994 0 + 55165 TIP3 10300 TIP3 H1 HT 0.417000 1.00800 0 + 55166 TIP3 10300 TIP3 H2 HT 0.417000 1.00800 0 + 55167 TIP3 10301 TIP3 OH2 OT -0.834000 15.9994 0 + 55168 TIP3 10301 TIP3 H1 HT 0.417000 1.00800 0 + 55169 TIP3 10301 TIP3 H2 HT 0.417000 1.00800 0 + 55170 TIP3 10302 TIP3 OH2 OT -0.834000 15.9994 0 + 55171 TIP3 10302 TIP3 H1 HT 0.417000 1.00800 0 + 55172 TIP3 10302 TIP3 H2 HT 0.417000 1.00800 0 + 55173 TIP3 10303 TIP3 OH2 OT -0.834000 15.9994 0 + 55174 TIP3 10303 TIP3 H1 HT 0.417000 1.00800 0 + 55175 TIP3 10303 TIP3 H2 HT 0.417000 1.00800 0 + 55176 TIP3 10304 TIP3 OH2 OT -0.834000 15.9994 0 + 55177 TIP3 10304 TIP3 H1 HT 0.417000 1.00800 0 + 55178 TIP3 10304 TIP3 H2 HT 0.417000 1.00800 0 + 55179 TIP3 10305 TIP3 OH2 OT -0.834000 15.9994 0 + 55180 TIP3 10305 TIP3 H1 HT 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-0.834000 15.9994 0 + 55201 TIP3 10312 TIP3 H1 HT 0.417000 1.00800 0 + 55202 TIP3 10312 TIP3 H2 HT 0.417000 1.00800 0 + 55203 TIP3 10313 TIP3 OH2 OT -0.834000 15.9994 0 + 55204 TIP3 10313 TIP3 H1 HT 0.417000 1.00800 0 + 55205 TIP3 10313 TIP3 H2 HT 0.417000 1.00800 0 + 55206 TIP3 10314 TIP3 OH2 OT -0.834000 15.9994 0 + 55207 TIP3 10314 TIP3 H1 HT 0.417000 1.00800 0 + 55208 TIP3 10314 TIP3 H2 HT 0.417000 1.00800 0 + 55209 TIP3 10315 TIP3 OH2 OT -0.834000 15.9994 0 + 55210 TIP3 10315 TIP3 H1 HT 0.417000 1.00800 0 + 55211 TIP3 10315 TIP3 H2 HT 0.417000 1.00800 0 + 55212 TIP3 10316 TIP3 OH2 OT -0.834000 15.9994 0 + 55213 TIP3 10316 TIP3 H1 HT 0.417000 1.00800 0 + 55214 TIP3 10316 TIP3 H2 HT 0.417000 1.00800 0 + 55215 TIP3 10317 TIP3 OH2 OT -0.834000 15.9994 0 + 55216 TIP3 10317 TIP3 H1 HT 0.417000 1.00800 0 + 55217 TIP3 10317 TIP3 H2 HT 0.417000 1.00800 0 + 55218 TIP3 10318 TIP3 OH2 OT -0.834000 15.9994 0 + 55219 TIP3 10318 TIP3 H1 HT 0.417000 1.00800 0 + 55220 TIP3 10318 TIP3 H2 HT 0.417000 1.00800 0 + 55221 TIP3 10319 TIP3 OH2 OT -0.834000 15.9994 0 + 55222 TIP3 10319 TIP3 H1 HT 0.417000 1.00800 0 + 55223 TIP3 10319 TIP3 H2 HT 0.417000 1.00800 0 + 55224 TIP3 10320 TIP3 OH2 OT -0.834000 15.9994 0 + 55225 TIP3 10320 TIP3 H1 HT 0.417000 1.00800 0 + 55226 TIP3 10320 TIP3 H2 HT 0.417000 1.00800 0 + 55227 TIP3 10321 TIP3 OH2 OT -0.834000 15.9994 0 + 55228 TIP3 10321 TIP3 H1 HT 0.417000 1.00800 0 + 55229 TIP3 10321 TIP3 H2 HT 0.417000 1.00800 0 + 55230 TIP3 10322 TIP3 OH2 OT -0.834000 15.9994 0 + 55231 TIP3 10322 TIP3 H1 HT 0.417000 1.00800 0 + 55232 TIP3 10322 TIP3 H2 HT 0.417000 1.00800 0 + 55233 TIP3 10323 TIP3 OH2 OT -0.834000 15.9994 0 + 55234 TIP3 10323 TIP3 H1 HT 0.417000 1.00800 0 + 55235 TIP3 10323 TIP3 H2 HT 0.417000 1.00800 0 + 55236 TIP3 10324 TIP3 OH2 OT -0.834000 15.9994 0 + 55237 TIP3 10324 TIP3 H1 HT 0.417000 1.00800 0 + 55238 TIP3 10324 TIP3 H2 HT 0.417000 1.00800 0 + 55239 TIP3 10325 TIP3 OH2 OT -0.834000 15.9994 0 + 55240 TIP3 10325 TIP3 H1 HT 0.417000 1.00800 0 + 55241 TIP3 10325 TIP3 H2 HT 0.417000 1.00800 0 + 55242 TIP3 10326 TIP3 OH2 OT -0.834000 15.9994 0 + 55243 TIP3 10326 TIP3 H1 HT 0.417000 1.00800 0 + 55244 TIP3 10326 TIP3 H2 HT 0.417000 1.00800 0 + 55245 TIP3 10327 TIP3 OH2 OT -0.834000 15.9994 0 + 55246 TIP3 10327 TIP3 H1 HT 0.417000 1.00800 0 + 55247 TIP3 10327 TIP3 H2 HT 0.417000 1.00800 0 + 55248 TIP3 10328 TIP3 OH2 OT -0.834000 15.9994 0 + 55249 TIP3 10328 TIP3 H1 HT 0.417000 1.00800 0 + 55250 TIP3 10328 TIP3 H2 HT 0.417000 1.00800 0 + 55251 TIP3 10329 TIP3 OH2 OT -0.834000 15.9994 0 + 55252 TIP3 10329 TIP3 H1 HT 0.417000 1.00800 0 + 55253 TIP3 10329 TIP3 H2 HT 0.417000 1.00800 0 + 55254 TIP3 10330 TIP3 OH2 OT -0.834000 15.9994 0 + 55255 TIP3 10330 TIP3 H1 HT 0.417000 1.00800 0 + 55256 TIP3 10330 TIP3 H2 HT 0.417000 1.00800 0 + 55257 TIP3 10331 TIP3 OH2 OT -0.834000 15.9994 0 + 55258 TIP3 10331 TIP3 H1 HT 0.417000 1.00800 0 + 55259 TIP3 10331 TIP3 H2 HT 0.417000 1.00800 0 + 55260 TIP3 10332 TIP3 OH2 OT -0.834000 15.9994 0 + 55261 TIP3 10332 TIP3 H1 HT 0.417000 1.00800 0 + 55262 TIP3 10332 TIP3 H2 HT 0.417000 1.00800 0 + 55263 TIP3 10333 TIP3 OH2 OT -0.834000 15.9994 0 + 55264 TIP3 10333 TIP3 H1 HT 0.417000 1.00800 0 + 55265 TIP3 10333 TIP3 H2 HT 0.417000 1.00800 0 + 55266 TIP3 10334 TIP3 OH2 OT -0.834000 15.9994 0 + 55267 TIP3 10334 TIP3 H1 HT 0.417000 1.00800 0 + 55268 TIP3 10334 TIP3 H2 HT 0.417000 1.00800 0 + 55269 TIP3 10335 TIP3 OH2 OT -0.834000 15.9994 0 + 55270 TIP3 10335 TIP3 H1 HT 0.417000 1.00800 0 + 55271 TIP3 10335 TIP3 H2 HT 0.417000 1.00800 0 + 55272 TIP3 10336 TIP3 OH2 OT -0.834000 15.9994 0 + 55273 TIP3 10336 TIP3 H1 HT 0.417000 1.00800 0 + 55274 TIP3 10336 TIP3 H2 HT 0.417000 1.00800 0 + 55275 TIP3 10337 TIP3 OH2 OT -0.834000 15.9994 0 + 55276 TIP3 10337 TIP3 H1 HT 0.417000 1.00800 0 + 55277 TIP3 10337 TIP3 H2 HT 0.417000 1.00800 0 + 55278 TIP3 10338 TIP3 OH2 OT -0.834000 15.9994 0 + 55279 TIP3 10338 TIP3 H1 HT 0.417000 1.00800 0 + 55280 TIP3 10338 TIP3 H2 HT 0.417000 1.00800 0 + 55281 TIP3 10339 TIP3 OH2 OT -0.834000 15.9994 0 + 55282 TIP3 10339 TIP3 H1 HT 0.417000 1.00800 0 + 55283 TIP3 10339 TIP3 H2 HT 0.417000 1.00800 0 + 55284 TIP3 10340 TIP3 OH2 OT -0.834000 15.9994 0 + 55285 TIP3 10340 TIP3 H1 HT 0.417000 1.00800 0 + 55286 TIP3 10340 TIP3 H2 HT 0.417000 1.00800 0 + 55287 TIP3 10341 TIP3 OH2 OT -0.834000 15.9994 0 + 55288 TIP3 10341 TIP3 H1 HT 0.417000 1.00800 0 + 55289 TIP3 10341 TIP3 H2 HT 0.417000 1.00800 0 + 55290 TIP3 10342 TIP3 OH2 OT -0.834000 15.9994 0 + 55291 TIP3 10342 TIP3 H1 HT 0.417000 1.00800 0 + 55292 TIP3 10342 TIP3 H2 HT 0.417000 1.00800 0 + 55293 TIP3 10343 TIP3 OH2 OT -0.834000 15.9994 0 + 55294 TIP3 10343 TIP3 H1 HT 0.417000 1.00800 0 + 55295 TIP3 10343 TIP3 H2 HT 0.417000 1.00800 0 + 55296 TIP3 10344 TIP3 OH2 OT -0.834000 15.9994 0 + 55297 TIP3 10344 TIP3 H1 HT 0.417000 1.00800 0 + 55298 TIP3 10344 TIP3 H2 HT 0.417000 1.00800 0 + 55299 TIP3 10345 TIP3 OH2 OT -0.834000 15.9994 0 + 55300 TIP3 10345 TIP3 H1 HT 0.417000 1.00800 0 + 55301 TIP3 10345 TIP3 H2 HT 0.417000 1.00800 0 + 55302 TIP3 10346 TIP3 OH2 OT -0.834000 15.9994 0 + 55303 TIP3 10346 TIP3 H1 HT 0.417000 1.00800 0 + 55304 TIP3 10346 TIP3 H2 HT 0.417000 1.00800 0 + 55305 TIP3 10347 TIP3 OH2 OT -0.834000 15.9994 0 + 55306 TIP3 10347 TIP3 H1 HT 0.417000 1.00800 0 + 55307 TIP3 10347 TIP3 H2 HT 0.417000 1.00800 0 + 55308 TIP3 10348 TIP3 OH2 OT -0.834000 15.9994 0 + 55309 TIP3 10348 TIP3 H1 HT 0.417000 1.00800 0 + 55310 TIP3 10348 TIP3 H2 HT 0.417000 1.00800 0 + 55311 TIP3 10349 TIP3 OH2 OT -0.834000 15.9994 0 + 55312 TIP3 10349 TIP3 H1 HT 0.417000 1.00800 0 + 55313 TIP3 10349 TIP3 H2 HT 0.417000 1.00800 0 + 55314 TIP3 10350 TIP3 OH2 OT -0.834000 15.9994 0 + 55315 TIP3 10350 TIP3 H1 HT 0.417000 1.00800 0 + 55316 TIP3 10350 TIP3 H2 HT 0.417000 1.00800 0 + 55317 TIP3 10351 TIP3 OH2 OT -0.834000 15.9994 0 + 55318 TIP3 10351 TIP3 H1 HT 0.417000 1.00800 0 + 55319 TIP3 10351 TIP3 H2 HT 0.417000 1.00800 0 + 55320 TIP3 10352 TIP3 OH2 OT -0.834000 15.9994 0 + 55321 TIP3 10352 TIP3 H1 HT 0.417000 1.00800 0 + 55322 TIP3 10352 TIP3 H2 HT 0.417000 1.00800 0 + 55323 TIP3 10353 TIP3 OH2 OT -0.834000 15.9994 0 + 55324 TIP3 10353 TIP3 H1 HT 0.417000 1.00800 0 + 55325 TIP3 10353 TIP3 H2 HT 0.417000 1.00800 0 + 55326 TIP3 10354 TIP3 OH2 OT -0.834000 15.9994 0 + 55327 TIP3 10354 TIP3 H1 HT 0.417000 1.00800 0 + 55328 TIP3 10354 TIP3 H2 HT 0.417000 1.00800 0 + 55329 TIP3 10355 TIP3 OH2 OT -0.834000 15.9994 0 + 55330 TIP3 10355 TIP3 H1 HT 0.417000 1.00800 0 + 55331 TIP3 10355 TIP3 H2 HT 0.417000 1.00800 0 + 55332 TIP3 10356 TIP3 OH2 OT -0.834000 15.9994 0 + 55333 TIP3 10356 TIP3 H1 HT 0.417000 1.00800 0 + 55334 TIP3 10356 TIP3 H2 HT 0.417000 1.00800 0 + 55335 TIP3 10357 TIP3 OH2 OT -0.834000 15.9994 0 + 55336 TIP3 10357 TIP3 H1 HT 0.417000 1.00800 0 + 55337 TIP3 10357 TIP3 H2 HT 0.417000 1.00800 0 + 55338 TIP3 10358 TIP3 OH2 OT -0.834000 15.9994 0 + 55339 TIP3 10358 TIP3 H1 HT 0.417000 1.00800 0 + 55340 TIP3 10358 TIP3 H2 HT 0.417000 1.00800 0 + 55341 TIP3 10359 TIP3 OH2 OT -0.834000 15.9994 0 + 55342 TIP3 10359 TIP3 H1 HT 0.417000 1.00800 0 + 55343 TIP3 10359 TIP3 H2 HT 0.417000 1.00800 0 + 55344 TIP3 10360 TIP3 OH2 OT -0.834000 15.9994 0 + 55345 TIP3 10360 TIP3 H1 HT 0.417000 1.00800 0 + 55346 TIP3 10360 TIP3 H2 HT 0.417000 1.00800 0 + 55347 TIP3 10361 TIP3 OH2 OT -0.834000 15.9994 0 + 55348 TIP3 10361 TIP3 H1 HT 0.417000 1.00800 0 + 55349 TIP3 10361 TIP3 H2 HT 0.417000 1.00800 0 + 55350 TIP3 10362 TIP3 OH2 OT -0.834000 15.9994 0 + 55351 TIP3 10362 TIP3 H1 HT 0.417000 1.00800 0 + 55352 TIP3 10362 TIP3 H2 HT 0.417000 1.00800 0 + 55353 TIP3 10363 TIP3 OH2 OT -0.834000 15.9994 0 + 55354 TIP3 10363 TIP3 H1 HT 0.417000 1.00800 0 + 55355 TIP3 10363 TIP3 H2 HT 0.417000 1.00800 0 + 55356 TIP3 10364 TIP3 OH2 OT -0.834000 15.9994 0 + 55357 TIP3 10364 TIP3 H1 HT 0.417000 1.00800 0 + 55358 TIP3 10364 TIP3 H2 HT 0.417000 1.00800 0 + 55359 TIP3 10365 TIP3 OH2 OT -0.834000 15.9994 0 + 55360 TIP3 10365 TIP3 H1 HT 0.417000 1.00800 0 + 55361 TIP3 10365 TIP3 H2 HT 0.417000 1.00800 0 + 55362 TIP3 10366 TIP3 OH2 OT -0.834000 15.9994 0 + 55363 TIP3 10366 TIP3 H1 HT 0.417000 1.00800 0 + 55364 TIP3 10366 TIP3 H2 HT 0.417000 1.00800 0 + 55365 TIP3 10367 TIP3 OH2 OT -0.834000 15.9994 0 + 55366 TIP3 10367 TIP3 H1 HT 0.417000 1.00800 0 + 55367 TIP3 10367 TIP3 H2 HT 0.417000 1.00800 0 + 55368 TIP3 10368 TIP3 OH2 OT -0.834000 15.9994 0 + 55369 TIP3 10368 TIP3 H1 HT 0.417000 1.00800 0 + 55370 TIP3 10368 TIP3 H2 HT 0.417000 1.00800 0 + 55371 TIP3 10369 TIP3 OH2 OT -0.834000 15.9994 0 + 55372 TIP3 10369 TIP3 H1 HT 0.417000 1.00800 0 + 55373 TIP3 10369 TIP3 H2 HT 0.417000 1.00800 0 + 55374 TIP3 10370 TIP3 OH2 OT -0.834000 15.9994 0 + 55375 TIP3 10370 TIP3 H1 HT 0.417000 1.00800 0 + 55376 TIP3 10370 TIP3 H2 HT 0.417000 1.00800 0 + 55377 TIP3 10371 TIP3 OH2 OT -0.834000 15.9994 0 + 55378 TIP3 10371 TIP3 H1 HT 0.417000 1.00800 0 + 55379 TIP3 10371 TIP3 H2 HT 0.417000 1.00800 0 + 55380 TIP3 10372 TIP3 OH2 OT -0.834000 15.9994 0 + 55381 TIP3 10372 TIP3 H1 HT 0.417000 1.00800 0 + 55382 TIP3 10372 TIP3 H2 HT 0.417000 1.00800 0 + 55383 TIP3 10373 TIP3 OH2 OT -0.834000 15.9994 0 + 55384 TIP3 10373 TIP3 H1 HT 0.417000 1.00800 0 + 55385 TIP3 10373 TIP3 H2 HT 0.417000 1.00800 0 + 55386 TIP3 10374 TIP3 OH2 OT -0.834000 15.9994 0 + 55387 TIP3 10374 TIP3 H1 HT 0.417000 1.00800 0 + 55388 TIP3 10374 TIP3 H2 HT 0.417000 1.00800 0 + 55389 TIP3 10375 TIP3 OH2 OT -0.834000 15.9994 0 + 55390 TIP3 10375 TIP3 H1 HT 0.417000 1.00800 0 + 55391 TIP3 10375 TIP3 H2 HT 0.417000 1.00800 0 + 55392 TIP3 10376 TIP3 OH2 OT -0.834000 15.9994 0 + 55393 TIP3 10376 TIP3 H1 HT 0.417000 1.00800 0 + 55394 TIP3 10376 TIP3 H2 HT 0.417000 1.00800 0 + 55395 TIP3 10377 TIP3 OH2 OT -0.834000 15.9994 0 + 55396 TIP3 10377 TIP3 H1 HT 0.417000 1.00800 0 + 55397 TIP3 10377 TIP3 H2 HT 0.417000 1.00800 0 + 55398 TIP3 10378 TIP3 OH2 OT -0.834000 15.9994 0 + 55399 TIP3 10378 TIP3 H1 HT 0.417000 1.00800 0 + 55400 TIP3 10378 TIP3 H2 HT 0.417000 1.00800 0 + 55401 TIP3 10379 TIP3 OH2 OT -0.834000 15.9994 0 + 55402 TIP3 10379 TIP3 H1 HT 0.417000 1.00800 0 + 55403 TIP3 10379 TIP3 H2 HT 0.417000 1.00800 0 + 55404 TIP3 10380 TIP3 OH2 OT -0.834000 15.9994 0 + 55405 TIP3 10380 TIP3 H1 HT 0.417000 1.00800 0 + 55406 TIP3 10380 TIP3 H2 HT 0.417000 1.00800 0 + 55407 TIP3 10381 TIP3 OH2 OT -0.834000 15.9994 0 + 55408 TIP3 10381 TIP3 H1 HT 0.417000 1.00800 0 + 55409 TIP3 10381 TIP3 H2 HT 0.417000 1.00800 0 + 55410 TIP3 10382 TIP3 OH2 OT -0.834000 15.9994 0 + 55411 TIP3 10382 TIP3 H1 HT 0.417000 1.00800 0 + 55412 TIP3 10382 TIP3 H2 HT 0.417000 1.00800 0 + 55413 TIP3 10383 TIP3 OH2 OT -0.834000 15.9994 0 + 55414 TIP3 10383 TIP3 H1 HT 0.417000 1.00800 0 + 55415 TIP3 10383 TIP3 H2 HT 0.417000 1.00800 0 + 55416 TIP3 10384 TIP3 OH2 OT -0.834000 15.9994 0 + 55417 TIP3 10384 TIP3 H1 HT 0.417000 1.00800 0 + 55418 TIP3 10384 TIP3 H2 HT 0.417000 1.00800 0 + 55419 TIP3 10385 TIP3 OH2 OT -0.834000 15.9994 0 + 55420 TIP3 10385 TIP3 H1 HT 0.417000 1.00800 0 + 55421 TIP3 10385 TIP3 H2 HT 0.417000 1.00800 0 + 55422 TIP3 10386 TIP3 OH2 OT -0.834000 15.9994 0 + 55423 TIP3 10386 TIP3 H1 HT 0.417000 1.00800 0 + 55424 TIP3 10386 TIP3 H2 HT 0.417000 1.00800 0 + 55425 TIP3 10387 TIP3 OH2 OT -0.834000 15.9994 0 + 55426 TIP3 10387 TIP3 H1 HT 0.417000 1.00800 0 + 55427 TIP3 10387 TIP3 H2 HT 0.417000 1.00800 0 + 55428 TIP3 10388 TIP3 OH2 OT -0.834000 15.9994 0 + 55429 TIP3 10388 TIP3 H1 HT 0.417000 1.00800 0 + 55430 TIP3 10388 TIP3 H2 HT 0.417000 1.00800 0 + 55431 TIP3 10389 TIP3 OH2 OT -0.834000 15.9994 0 + 55432 TIP3 10389 TIP3 H1 HT 0.417000 1.00800 0 + 55433 TIP3 10389 TIP3 H2 HT 0.417000 1.00800 0 + 55434 TIP3 10390 TIP3 OH2 OT -0.834000 15.9994 0 + 55435 TIP3 10390 TIP3 H1 HT 0.417000 1.00800 0 + 55436 TIP3 10390 TIP3 H2 HT 0.417000 1.00800 0 + 55437 TIP3 10391 TIP3 OH2 OT -0.834000 15.9994 0 + 55438 TIP3 10391 TIP3 H1 HT 0.417000 1.00800 0 + 55439 TIP3 10391 TIP3 H2 HT 0.417000 1.00800 0 + 55440 TIP3 10392 TIP3 OH2 OT -0.834000 15.9994 0 + 55441 TIP3 10392 TIP3 H1 HT 0.417000 1.00800 0 + 55442 TIP3 10392 TIP3 H2 HT 0.417000 1.00800 0 + 55443 TIP3 10393 TIP3 OH2 OT -0.834000 15.9994 0 + 55444 TIP3 10393 TIP3 H1 HT 0.417000 1.00800 0 + 55445 TIP3 10393 TIP3 H2 HT 0.417000 1.00800 0 + 55446 TIP3 10394 TIP3 OH2 OT -0.834000 15.9994 0 + 55447 TIP3 10394 TIP3 H1 HT 0.417000 1.00800 0 + 55448 TIP3 10394 TIP3 H2 HT 0.417000 1.00800 0 + 55449 TIP3 10395 TIP3 OH2 OT -0.834000 15.9994 0 + 55450 TIP3 10395 TIP3 H1 HT 0.417000 1.00800 0 + 55451 TIP3 10395 TIP3 H2 HT 0.417000 1.00800 0 + 55452 TIP3 10396 TIP3 OH2 OT -0.834000 15.9994 0 + 55453 TIP3 10396 TIP3 H1 HT 0.417000 1.00800 0 + 55454 TIP3 10396 TIP3 H2 HT 0.417000 1.00800 0 + 55455 TIP3 10397 TIP3 OH2 OT -0.834000 15.9994 0 + 55456 TIP3 10397 TIP3 H1 HT 0.417000 1.00800 0 + 55457 TIP3 10397 TIP3 H2 HT 0.417000 1.00800 0 + 55458 TIP3 10398 TIP3 OH2 OT -0.834000 15.9994 0 + 55459 TIP3 10398 TIP3 H1 HT 0.417000 1.00800 0 + 55460 TIP3 10398 TIP3 H2 HT 0.417000 1.00800 0 + 55461 TIP3 10399 TIP3 OH2 OT -0.834000 15.9994 0 + 55462 TIP3 10399 TIP3 H1 HT 0.417000 1.00800 0 + 55463 TIP3 10399 TIP3 H2 HT 0.417000 1.00800 0 + 55464 TIP3 10400 TIP3 OH2 OT -0.834000 15.9994 0 + 55465 TIP3 10400 TIP3 H1 HT 0.417000 1.00800 0 + 55466 TIP3 10400 TIP3 H2 HT 0.417000 1.00800 0 + 55467 TIP3 10401 TIP3 OH2 OT -0.834000 15.9994 0 + 55468 TIP3 10401 TIP3 H1 HT 0.417000 1.00800 0 + 55469 TIP3 10401 TIP3 H2 HT 0.417000 1.00800 0 + 55470 TIP3 10402 TIP3 OH2 OT -0.834000 15.9994 0 + 55471 TIP3 10402 TIP3 H1 HT 0.417000 1.00800 0 + 55472 TIP3 10402 TIP3 H2 HT 0.417000 1.00800 0 + 55473 TIP3 10403 TIP3 OH2 OT -0.834000 15.9994 0 + 55474 TIP3 10403 TIP3 H1 HT 0.417000 1.00800 0 + 55475 TIP3 10403 TIP3 H2 HT 0.417000 1.00800 0 + 55476 TIP3 10404 TIP3 OH2 OT -0.834000 15.9994 0 + 55477 TIP3 10404 TIP3 H1 HT 0.417000 1.00800 0 + 55478 TIP3 10404 TIP3 H2 HT 0.417000 1.00800 0 + 55479 TIP3 10405 TIP3 OH2 OT -0.834000 15.9994 0 + 55480 TIP3 10405 TIP3 H1 HT 0.417000 1.00800 0 + 55481 TIP3 10405 TIP3 H2 HT 0.417000 1.00800 0 + 55482 TIP3 10406 TIP3 OH2 OT -0.834000 15.9994 0 + 55483 TIP3 10406 TIP3 H1 HT 0.417000 1.00800 0 + 55484 TIP3 10406 TIP3 H2 HT 0.417000 1.00800 0 + 55485 TIP3 10407 TIP3 OH2 OT -0.834000 15.9994 0 + 55486 TIP3 10407 TIP3 H1 HT 0.417000 1.00800 0 + 55487 TIP3 10407 TIP3 H2 HT 0.417000 1.00800 0 + 55488 TIP3 10408 TIP3 OH2 OT -0.834000 15.9994 0 + 55489 TIP3 10408 TIP3 H1 HT 0.417000 1.00800 0 + 55490 TIP3 10408 TIP3 H2 HT 0.417000 1.00800 0 + 55491 TIP3 10409 TIP3 OH2 OT -0.834000 15.9994 0 + 55492 TIP3 10409 TIP3 H1 HT 0.417000 1.00800 0 + 55493 TIP3 10409 TIP3 H2 HT 0.417000 1.00800 0 + 55494 TIP3 10410 TIP3 OH2 OT -0.834000 15.9994 0 + 55495 TIP3 10410 TIP3 H1 HT 0.417000 1.00800 0 + 55496 TIP3 10410 TIP3 H2 HT 0.417000 1.00800 0 + 55497 TIP3 10411 TIP3 OH2 OT -0.834000 15.9994 0 + 55498 TIP3 10411 TIP3 H1 HT 0.417000 1.00800 0 + 55499 TIP3 10411 TIP3 H2 HT 0.417000 1.00800 0 + 55500 TIP3 10412 TIP3 OH2 OT -0.834000 15.9994 0 + 55501 TIP3 10412 TIP3 H1 HT 0.417000 1.00800 0 + 55502 TIP3 10412 TIP3 H2 HT 0.417000 1.00800 0 + 55503 TIP3 10413 TIP3 OH2 OT -0.834000 15.9994 0 + 55504 TIP3 10413 TIP3 H1 HT 0.417000 1.00800 0 + 55505 TIP3 10413 TIP3 H2 HT 0.417000 1.00800 0 + 55506 TIP3 10414 TIP3 OH2 OT -0.834000 15.9994 0 + 55507 TIP3 10414 TIP3 H1 HT 0.417000 1.00800 0 + 55508 TIP3 10414 TIP3 H2 HT 0.417000 1.00800 0 + 55509 TIP3 10415 TIP3 OH2 OT -0.834000 15.9994 0 + 55510 TIP3 10415 TIP3 H1 HT 0.417000 1.00800 0 + 55511 TIP3 10415 TIP3 H2 HT 0.417000 1.00800 0 + 55512 TIP3 10416 TIP3 OH2 OT -0.834000 15.9994 0 + 55513 TIP3 10416 TIP3 H1 HT 0.417000 1.00800 0 + 55514 TIP3 10416 TIP3 H2 HT 0.417000 1.00800 0 + 55515 TIP3 10417 TIP3 OH2 OT -0.834000 15.9994 0 + 55516 TIP3 10417 TIP3 H1 HT 0.417000 1.00800 0 + 55517 TIP3 10417 TIP3 H2 HT 0.417000 1.00800 0 + 55518 TIP3 10418 TIP3 OH2 OT -0.834000 15.9994 0 + 55519 TIP3 10418 TIP3 H1 HT 0.417000 1.00800 0 + 55520 TIP3 10418 TIP3 H2 HT 0.417000 1.00800 0 + 55521 TIP3 10419 TIP3 OH2 OT -0.834000 15.9994 0 + 55522 TIP3 10419 TIP3 H1 HT 0.417000 1.00800 0 + 55523 TIP3 10419 TIP3 H2 HT 0.417000 1.00800 0 + 55524 TIP3 10420 TIP3 OH2 OT -0.834000 15.9994 0 + 55525 TIP3 10420 TIP3 H1 HT 0.417000 1.00800 0 + 55526 TIP3 10420 TIP3 H2 HT 0.417000 1.00800 0 + 55527 TIP3 10421 TIP3 OH2 OT -0.834000 15.9994 0 + 55528 TIP3 10421 TIP3 H1 HT 0.417000 1.00800 0 + 55529 TIP3 10421 TIP3 H2 HT 0.417000 1.00800 0 + 55530 TIP3 10422 TIP3 OH2 OT -0.834000 15.9994 0 + 55531 TIP3 10422 TIP3 H1 HT 0.417000 1.00800 0 + 55532 TIP3 10422 TIP3 H2 HT 0.417000 1.00800 0 + 55533 TIP3 10423 TIP3 OH2 OT -0.834000 15.9994 0 + 55534 TIP3 10423 TIP3 H1 HT 0.417000 1.00800 0 + 55535 TIP3 10423 TIP3 H2 HT 0.417000 1.00800 0 + 55536 TIP3 10424 TIP3 OH2 OT -0.834000 15.9994 0 + 55537 TIP3 10424 TIP3 H1 HT 0.417000 1.00800 0 + 55538 TIP3 10424 TIP3 H2 HT 0.417000 1.00800 0 + 55539 TIP3 10425 TIP3 OH2 OT -0.834000 15.9994 0 + 55540 TIP3 10425 TIP3 H1 HT 0.417000 1.00800 0 + 55541 TIP3 10425 TIP3 H2 HT 0.417000 1.00800 0 + 55542 TIP3 10426 TIP3 OH2 OT -0.834000 15.9994 0 + 55543 TIP3 10426 TIP3 H1 HT 0.417000 1.00800 0 + 55544 TIP3 10426 TIP3 H2 HT 0.417000 1.00800 0 + 55545 TIP3 10427 TIP3 OH2 OT -0.834000 15.9994 0 + 55546 TIP3 10427 TIP3 H1 HT 0.417000 1.00800 0 + 55547 TIP3 10427 TIP3 H2 HT 0.417000 1.00800 0 + 55548 TIP3 10428 TIP3 OH2 OT -0.834000 15.9994 0 + 55549 TIP3 10428 TIP3 H1 HT 0.417000 1.00800 0 + 55550 TIP3 10428 TIP3 H2 HT 0.417000 1.00800 0 + 55551 TIP3 10429 TIP3 OH2 OT -0.834000 15.9994 0 + 55552 TIP3 10429 TIP3 H1 HT 0.417000 1.00800 0 + 55553 TIP3 10429 TIP3 H2 HT 0.417000 1.00800 0 + 55554 TIP3 10430 TIP3 OH2 OT -0.834000 15.9994 0 + 55555 TIP3 10430 TIP3 H1 HT 0.417000 1.00800 0 + 55556 TIP3 10430 TIP3 H2 HT 0.417000 1.00800 0 + 55557 TIP3 10431 TIP3 OH2 OT -0.834000 15.9994 0 + 55558 TIP3 10431 TIP3 H1 HT 0.417000 1.00800 0 + 55559 TIP3 10431 TIP3 H2 HT 0.417000 1.00800 0 + 55560 TIP3 10432 TIP3 OH2 OT -0.834000 15.9994 0 + 55561 TIP3 10432 TIP3 H1 HT 0.417000 1.00800 0 + 55562 TIP3 10432 TIP3 H2 HT 0.417000 1.00800 0 + 55563 TIP3 10433 TIP3 OH2 OT -0.834000 15.9994 0 + 55564 TIP3 10433 TIP3 H1 HT 0.417000 1.00800 0 + 55565 TIP3 10433 TIP3 H2 HT 0.417000 1.00800 0 + 55566 TIP3 10434 TIP3 OH2 OT -0.834000 15.9994 0 + 55567 TIP3 10434 TIP3 H1 HT 0.417000 1.00800 0 + 55568 TIP3 10434 TIP3 H2 HT 0.417000 1.00800 0 + 55569 TIP3 10435 TIP3 OH2 OT -0.834000 15.9994 0 + 55570 TIP3 10435 TIP3 H1 HT 0.417000 1.00800 0 + 55571 TIP3 10435 TIP3 H2 HT 0.417000 1.00800 0 + 55572 TIP3 10436 TIP3 OH2 OT -0.834000 15.9994 0 + 55573 TIP3 10436 TIP3 H1 HT 0.417000 1.00800 0 + 55574 TIP3 10436 TIP3 H2 HT 0.417000 1.00800 0 + 55575 TIP3 10437 TIP3 OH2 OT -0.834000 15.9994 0 + 55576 TIP3 10437 TIP3 H1 HT 0.417000 1.00800 0 + 55577 TIP3 10437 TIP3 H2 HT 0.417000 1.00800 0 + 55578 TIP3 10438 TIP3 OH2 OT -0.834000 15.9994 0 + 55579 TIP3 10438 TIP3 H1 HT 0.417000 1.00800 0 + 55580 TIP3 10438 TIP3 H2 HT 0.417000 1.00800 0 + 55581 TIP3 10439 TIP3 OH2 OT -0.834000 15.9994 0 + 55582 TIP3 10439 TIP3 H1 HT 0.417000 1.00800 0 + 55583 TIP3 10439 TIP3 H2 HT 0.417000 1.00800 0 + 55584 TIP3 10440 TIP3 OH2 OT -0.834000 15.9994 0 + 55585 TIP3 10440 TIP3 H1 HT 0.417000 1.00800 0 + 55586 TIP3 10440 TIP3 H2 HT 0.417000 1.00800 0 + 55587 TIP3 10441 TIP3 OH2 OT -0.834000 15.9994 0 + 55588 TIP3 10441 TIP3 H1 HT 0.417000 1.00800 0 + 55589 TIP3 10441 TIP3 H2 HT 0.417000 1.00800 0 + 55590 TIP3 10442 TIP3 OH2 OT -0.834000 15.9994 0 + 55591 TIP3 10442 TIP3 H1 HT 0.417000 1.00800 0 + 55592 TIP3 10442 TIP3 H2 HT 0.417000 1.00800 0 + 55593 TIP3 10443 TIP3 OH2 OT -0.834000 15.9994 0 + 55594 TIP3 10443 TIP3 H1 HT 0.417000 1.00800 0 + 55595 TIP3 10443 TIP3 H2 HT 0.417000 1.00800 0 + 55596 TIP3 10444 TIP3 OH2 OT -0.834000 15.9994 0 + 55597 TIP3 10444 TIP3 H1 HT 0.417000 1.00800 0 + 55598 TIP3 10444 TIP3 H2 HT 0.417000 1.00800 0 + 55599 TIP3 10445 TIP3 OH2 OT -0.834000 15.9994 0 + 55600 TIP3 10445 TIP3 H1 HT 0.417000 1.00800 0 + 55601 TIP3 10445 TIP3 H2 HT 0.417000 1.00800 0 + 55602 TIP3 10446 TIP3 OH2 OT -0.834000 15.9994 0 + 55603 TIP3 10446 TIP3 H1 HT 0.417000 1.00800 0 + 55604 TIP3 10446 TIP3 H2 HT 0.417000 1.00800 0 + 55605 TIP3 10447 TIP3 OH2 OT -0.834000 15.9994 0 + 55606 TIP3 10447 TIP3 H1 HT 0.417000 1.00800 0 + 55607 TIP3 10447 TIP3 H2 HT 0.417000 1.00800 0 + 55608 TIP3 10448 TIP3 OH2 OT -0.834000 15.9994 0 + 55609 TIP3 10448 TIP3 H1 HT 0.417000 1.00800 0 + 55610 TIP3 10448 TIP3 H2 HT 0.417000 1.00800 0 + 55611 TIP3 10449 TIP3 OH2 OT -0.834000 15.9994 0 + 55612 TIP3 10449 TIP3 H1 HT 0.417000 1.00800 0 + 55613 TIP3 10449 TIP3 H2 HT 0.417000 1.00800 0 + 55614 TIP3 10450 TIP3 OH2 OT -0.834000 15.9994 0 + 55615 TIP3 10450 TIP3 H1 HT 0.417000 1.00800 0 + 55616 TIP3 10450 TIP3 H2 HT 0.417000 1.00800 0 + 55617 TIP3 10451 TIP3 OH2 OT -0.834000 15.9994 0 + 55618 TIP3 10451 TIP3 H1 HT 0.417000 1.00800 0 + 55619 TIP3 10451 TIP3 H2 HT 0.417000 1.00800 0 + 55620 TIP3 10452 TIP3 OH2 OT -0.834000 15.9994 0 + 55621 TIP3 10452 TIP3 H1 HT 0.417000 1.00800 0 + 55622 TIP3 10452 TIP3 H2 HT 0.417000 1.00800 0 + 55623 TIP3 10453 TIP3 OH2 OT -0.834000 15.9994 0 + 55624 TIP3 10453 TIP3 H1 HT 0.417000 1.00800 0 + 55625 TIP3 10453 TIP3 H2 HT 0.417000 1.00800 0 + 55626 TIP3 10454 TIP3 OH2 OT -0.834000 15.9994 0 + 55627 TIP3 10454 TIP3 H1 HT 0.417000 1.00800 0 + 55628 TIP3 10454 TIP3 H2 HT 0.417000 1.00800 0 + 55629 TIP3 10455 TIP3 OH2 OT -0.834000 15.9994 0 + 55630 TIP3 10455 TIP3 H1 HT 0.417000 1.00800 0 + 55631 TIP3 10455 TIP3 H2 HT 0.417000 1.00800 0 + 55632 TIP3 10456 TIP3 OH2 OT -0.834000 15.9994 0 + 55633 TIP3 10456 TIP3 H1 HT 0.417000 1.00800 0 + 55634 TIP3 10456 TIP3 H2 HT 0.417000 1.00800 0 + 55635 TIP3 10457 TIP3 OH2 OT -0.834000 15.9994 0 + 55636 TIP3 10457 TIP3 H1 HT 0.417000 1.00800 0 + 55637 TIP3 10457 TIP3 H2 HT 0.417000 1.00800 0 + 55638 TIP3 10458 TIP3 OH2 OT -0.834000 15.9994 0 + 55639 TIP3 10458 TIP3 H1 HT 0.417000 1.00800 0 + 55640 TIP3 10458 TIP3 H2 HT 0.417000 1.00800 0 + 55641 TIP3 10459 TIP3 OH2 OT -0.834000 15.9994 0 + 55642 TIP3 10459 TIP3 H1 HT 0.417000 1.00800 0 + 55643 TIP3 10459 TIP3 H2 HT 0.417000 1.00800 0 + 55644 TIP3 10460 TIP3 OH2 OT -0.834000 15.9994 0 + 55645 TIP3 10460 TIP3 H1 HT 0.417000 1.00800 0 + 55646 TIP3 10460 TIP3 H2 HT 0.417000 1.00800 0 + 55647 TIP3 10461 TIP3 OH2 OT -0.834000 15.9994 0 + 55648 TIP3 10461 TIP3 H1 HT 0.417000 1.00800 0 + 55649 TIP3 10461 TIP3 H2 HT 0.417000 1.00800 0 + 55650 TIP3 10462 TIP3 OH2 OT -0.834000 15.9994 0 + 55651 TIP3 10462 TIP3 H1 HT 0.417000 1.00800 0 + 55652 TIP3 10462 TIP3 H2 HT 0.417000 1.00800 0 + 55653 TIP3 10463 TIP3 OH2 OT -0.834000 15.9994 0 + 55654 TIP3 10463 TIP3 H1 HT 0.417000 1.00800 0 + 55655 TIP3 10463 TIP3 H2 HT 0.417000 1.00800 0 + 55656 TIP3 10464 TIP3 OH2 OT -0.834000 15.9994 0 + 55657 TIP3 10464 TIP3 H1 HT 0.417000 1.00800 0 + 55658 TIP3 10464 TIP3 H2 HT 0.417000 1.00800 0 + 55659 TIP3 10465 TIP3 OH2 OT -0.834000 15.9994 0 + 55660 TIP3 10465 TIP3 H1 HT 0.417000 1.00800 0 + 55661 TIP3 10465 TIP3 H2 HT 0.417000 1.00800 0 + 55662 TIP3 10466 TIP3 OH2 OT -0.834000 15.9994 0 + 55663 TIP3 10466 TIP3 H1 HT 0.417000 1.00800 0 + 55664 TIP3 10466 TIP3 H2 HT 0.417000 1.00800 0 + 55665 TIP3 10467 TIP3 OH2 OT -0.834000 15.9994 0 + 55666 TIP3 10467 TIP3 H1 HT 0.417000 1.00800 0 + 55667 TIP3 10467 TIP3 H2 HT 0.417000 1.00800 0 + 55668 TIP3 10468 TIP3 OH2 OT -0.834000 15.9994 0 + 55669 TIP3 10468 TIP3 H1 HT 0.417000 1.00800 0 + 55670 TIP3 10468 TIP3 H2 HT 0.417000 1.00800 0 + 55671 TIP3 10469 TIP3 OH2 OT -0.834000 15.9994 0 + 55672 TIP3 10469 TIP3 H1 HT 0.417000 1.00800 0 + 55673 TIP3 10469 TIP3 H2 HT 0.417000 1.00800 0 + 55674 TIP3 10470 TIP3 OH2 OT -0.834000 15.9994 0 + 55675 TIP3 10470 TIP3 H1 HT 0.417000 1.00800 0 + 55676 TIP3 10470 TIP3 H2 HT 0.417000 1.00800 0 + 55677 TIP3 10471 TIP3 OH2 OT -0.834000 15.9994 0 + 55678 TIP3 10471 TIP3 H1 HT 0.417000 1.00800 0 + 55679 TIP3 10471 TIP3 H2 HT 0.417000 1.00800 0 + 55680 TIP3 10472 TIP3 OH2 OT -0.834000 15.9994 0 + 55681 TIP3 10472 TIP3 H1 HT 0.417000 1.00800 0 + 55682 TIP3 10472 TIP3 H2 HT 0.417000 1.00800 0 + 55683 TIP3 10473 TIP3 OH2 OT -0.834000 15.9994 0 + 55684 TIP3 10473 TIP3 H1 HT 0.417000 1.00800 0 + 55685 TIP3 10473 TIP3 H2 HT 0.417000 1.00800 0 + 55686 TIP3 10474 TIP3 OH2 OT -0.834000 15.9994 0 + 55687 TIP3 10474 TIP3 H1 HT 0.417000 1.00800 0 + 55688 TIP3 10474 TIP3 H2 HT 0.417000 1.00800 0 + 55689 TIP3 10475 TIP3 OH2 OT -0.834000 15.9994 0 + 55690 TIP3 10475 TIP3 H1 HT 0.417000 1.00800 0 + 55691 TIP3 10475 TIP3 H2 HT 0.417000 1.00800 0 + 55692 TIP3 10476 TIP3 OH2 OT -0.834000 15.9994 0 + 55693 TIP3 10476 TIP3 H1 HT 0.417000 1.00800 0 + 55694 TIP3 10476 TIP3 H2 HT 0.417000 1.00800 0 + 55695 TIP3 10477 TIP3 OH2 OT -0.834000 15.9994 0 + 55696 TIP3 10477 TIP3 H1 HT 0.417000 1.00800 0 + 55697 TIP3 10477 TIP3 H2 HT 0.417000 1.00800 0 + 55698 TIP3 10478 TIP3 OH2 OT -0.834000 15.9994 0 + 55699 TIP3 10478 TIP3 H1 HT 0.417000 1.00800 0 + 55700 TIP3 10478 TIP3 H2 HT 0.417000 1.00800 0 + 55701 TIP3 10479 TIP3 OH2 OT -0.834000 15.9994 0 + 55702 TIP3 10479 TIP3 H1 HT 0.417000 1.00800 0 + 55703 TIP3 10479 TIP3 H2 HT 0.417000 1.00800 0 + 55704 TIP3 10480 TIP3 OH2 OT -0.834000 15.9994 0 + 55705 TIP3 10480 TIP3 H1 HT 0.417000 1.00800 0 + 55706 TIP3 10480 TIP3 H2 HT 0.417000 1.00800 0 + 55707 TIP3 10481 TIP3 OH2 OT -0.834000 15.9994 0 + 55708 TIP3 10481 TIP3 H1 HT 0.417000 1.00800 0 + 55709 TIP3 10481 TIP3 H2 HT 0.417000 1.00800 0 + 55710 TIP3 10482 TIP3 OH2 OT -0.834000 15.9994 0 + 55711 TIP3 10482 TIP3 H1 HT 0.417000 1.00800 0 + 55712 TIP3 10482 TIP3 H2 HT 0.417000 1.00800 0 + 55713 TIP3 10483 TIP3 OH2 OT -0.834000 15.9994 0 + 55714 TIP3 10483 TIP3 H1 HT 0.417000 1.00800 0 + 55715 TIP3 10483 TIP3 H2 HT 0.417000 1.00800 0 + 55716 TIP3 10484 TIP3 OH2 OT -0.834000 15.9994 0 + 55717 TIP3 10484 TIP3 H1 HT 0.417000 1.00800 0 + 55718 TIP3 10484 TIP3 H2 HT 0.417000 1.00800 0 + 55719 TIP3 10485 TIP3 OH2 OT -0.834000 15.9994 0 + 55720 TIP3 10485 TIP3 H1 HT 0.417000 1.00800 0 + 55721 TIP3 10485 TIP3 H2 HT 0.417000 1.00800 0 + 55722 TIP3 10486 TIP3 OH2 OT -0.834000 15.9994 0 + 55723 TIP3 10486 TIP3 H1 HT 0.417000 1.00800 0 + 55724 TIP3 10486 TIP3 H2 HT 0.417000 1.00800 0 + 55725 TIP3 10487 TIP3 OH2 OT -0.834000 15.9994 0 + 55726 TIP3 10487 TIP3 H1 HT 0.417000 1.00800 0 + 55727 TIP3 10487 TIP3 H2 HT 0.417000 1.00800 0 + 55728 TIP3 10488 TIP3 OH2 OT -0.834000 15.9994 0 + 55729 TIP3 10488 TIP3 H1 HT 0.417000 1.00800 0 + 55730 TIP3 10488 TIP3 H2 HT 0.417000 1.00800 0 + 55731 TIP3 10489 TIP3 OH2 OT -0.834000 15.9994 0 + 55732 TIP3 10489 TIP3 H1 HT 0.417000 1.00800 0 + 55733 TIP3 10489 TIP3 H2 HT 0.417000 1.00800 0 + 55734 TIP3 10490 TIP3 OH2 OT -0.834000 15.9994 0 + 55735 TIP3 10490 TIP3 H1 HT 0.417000 1.00800 0 + 55736 TIP3 10490 TIP3 H2 HT 0.417000 1.00800 0 + 55737 TIP3 10491 TIP3 OH2 OT -0.834000 15.9994 0 + 55738 TIP3 10491 TIP3 H1 HT 0.417000 1.00800 0 + 55739 TIP3 10491 TIP3 H2 HT 0.417000 1.00800 0 + 55740 TIP3 10492 TIP3 OH2 OT -0.834000 15.9994 0 + 55741 TIP3 10492 TIP3 H1 HT 0.417000 1.00800 0 + 55742 TIP3 10492 TIP3 H2 HT 0.417000 1.00800 0 + 55743 TIP3 10493 TIP3 OH2 OT -0.834000 15.9994 0 + 55744 TIP3 10493 TIP3 H1 HT 0.417000 1.00800 0 + 55745 TIP3 10493 TIP3 H2 HT 0.417000 1.00800 0 + 55746 TIP3 10494 TIP3 OH2 OT -0.834000 15.9994 0 + 55747 TIP3 10494 TIP3 H1 HT 0.417000 1.00800 0 + 55748 TIP3 10494 TIP3 H2 HT 0.417000 1.00800 0 + 55749 TIP3 10495 TIP3 OH2 OT -0.834000 15.9994 0 + 55750 TIP3 10495 TIP3 H1 HT 0.417000 1.00800 0 + 55751 TIP3 10495 TIP3 H2 HT 0.417000 1.00800 0 + 55752 TIP3 10496 TIP3 OH2 OT -0.834000 15.9994 0 + 55753 TIP3 10496 TIP3 H1 HT 0.417000 1.00800 0 + 55754 TIP3 10496 TIP3 H2 HT 0.417000 1.00800 0 + 55755 TIP3 10497 TIP3 OH2 OT -0.834000 15.9994 0 + 55756 TIP3 10497 TIP3 H1 HT 0.417000 1.00800 0 + 55757 TIP3 10497 TIP3 H2 HT 0.417000 1.00800 0 + 55758 TIP3 10498 TIP3 OH2 OT -0.834000 15.9994 0 + 55759 TIP3 10498 TIP3 H1 HT 0.417000 1.00800 0 + 55760 TIP3 10498 TIP3 H2 HT 0.417000 1.00800 0 + 55761 TIP3 10499 TIP3 OH2 OT -0.834000 15.9994 0 + 55762 TIP3 10499 TIP3 H1 HT 0.417000 1.00800 0 + 55763 TIP3 10499 TIP3 H2 HT 0.417000 1.00800 0 + 55764 TIP3 10500 TIP3 OH2 OT -0.834000 15.9994 0 + 55765 TIP3 10500 TIP3 H1 HT 0.417000 1.00800 0 + 55766 TIP3 10500 TIP3 H2 HT 0.417000 1.00800 0 + 55767 TIP3 10501 TIP3 OH2 OT -0.834000 15.9994 0 + 55768 TIP3 10501 TIP3 H1 HT 0.417000 1.00800 0 + 55769 TIP3 10501 TIP3 H2 HT 0.417000 1.00800 0 + 55770 TIP3 10502 TIP3 OH2 OT -0.834000 15.9994 0 + 55771 TIP3 10502 TIP3 H1 HT 0.417000 1.00800 0 + 55772 TIP3 10502 TIP3 H2 HT 0.417000 1.00800 0 + 55773 TIP3 10503 TIP3 OH2 OT -0.834000 15.9994 0 + 55774 TIP3 10503 TIP3 H1 HT 0.417000 1.00800 0 + 55775 TIP3 10503 TIP3 H2 HT 0.417000 1.00800 0 + 55776 TIP3 10504 TIP3 OH2 OT -0.834000 15.9994 0 + 55777 TIP3 10504 TIP3 H1 HT 0.417000 1.00800 0 + 55778 TIP3 10504 TIP3 H2 HT 0.417000 1.00800 0 + 55779 TIP3 10505 TIP3 OH2 OT -0.834000 15.9994 0 + 55780 TIP3 10505 TIP3 H1 HT 0.417000 1.00800 0 + 55781 TIP3 10505 TIP3 H2 HT 0.417000 1.00800 0 + 55782 TIP3 10506 TIP3 OH2 OT -0.834000 15.9994 0 + 55783 TIP3 10506 TIP3 H1 HT 0.417000 1.00800 0 + 55784 TIP3 10506 TIP3 H2 HT 0.417000 1.00800 0 + 55785 TIP3 10507 TIP3 OH2 OT -0.834000 15.9994 0 + 55786 TIP3 10507 TIP3 H1 HT 0.417000 1.00800 0 + 55787 TIP3 10507 TIP3 H2 HT 0.417000 1.00800 0 + 55788 TIP3 10508 TIP3 OH2 OT -0.834000 15.9994 0 + 55789 TIP3 10508 TIP3 H1 HT 0.417000 1.00800 0 + 55790 TIP3 10508 TIP3 H2 HT 0.417000 1.00800 0 + 55791 TIP3 10509 TIP3 OH2 OT -0.834000 15.9994 0 + 55792 TIP3 10509 TIP3 H1 HT 0.417000 1.00800 0 + 55793 TIP3 10509 TIP3 H2 HT 0.417000 1.00800 0 + 55794 TIP3 10510 TIP3 OH2 OT -0.834000 15.9994 0 + 55795 TIP3 10510 TIP3 H1 HT 0.417000 1.00800 0 + 55796 TIP3 10510 TIP3 H2 HT 0.417000 1.00800 0 + 55797 TIP3 10511 TIP3 OH2 OT -0.834000 15.9994 0 + 55798 TIP3 10511 TIP3 H1 HT 0.417000 1.00800 0 + 55799 TIP3 10511 TIP3 H2 HT 0.417000 1.00800 0 + 55800 TIP3 10512 TIP3 OH2 OT -0.834000 15.9994 0 + 55801 TIP3 10512 TIP3 H1 HT 0.417000 1.00800 0 + 55802 TIP3 10512 TIP3 H2 HT 0.417000 1.00800 0 + 55803 TIP3 10513 TIP3 OH2 OT -0.834000 15.9994 0 + 55804 TIP3 10513 TIP3 H1 HT 0.417000 1.00800 0 + 55805 TIP3 10513 TIP3 H2 HT 0.417000 1.00800 0 + 55806 TIP3 10514 TIP3 OH2 OT -0.834000 15.9994 0 + 55807 TIP3 10514 TIP3 H1 HT 0.417000 1.00800 0 + 55808 TIP3 10514 TIP3 H2 HT 0.417000 1.00800 0 + 55809 TIP3 10515 TIP3 OH2 OT -0.834000 15.9994 0 + 55810 TIP3 10515 TIP3 H1 HT 0.417000 1.00800 0 + 55811 TIP3 10515 TIP3 H2 HT 0.417000 1.00800 0 + 55812 TIP3 10516 TIP3 OH2 OT -0.834000 15.9994 0 + 55813 TIP3 10516 TIP3 H1 HT 0.417000 1.00800 0 + 55814 TIP3 10516 TIP3 H2 HT 0.417000 1.00800 0 + 55815 TIP3 10517 TIP3 OH2 OT -0.834000 15.9994 0 + 55816 TIP3 10517 TIP3 H1 HT 0.417000 1.00800 0 + 55817 TIP3 10517 TIP3 H2 HT 0.417000 1.00800 0 + 55818 TIP3 10518 TIP3 OH2 OT -0.834000 15.9994 0 + 55819 TIP3 10518 TIP3 H1 HT 0.417000 1.00800 0 + 55820 TIP3 10518 TIP3 H2 HT 0.417000 1.00800 0 + 55821 TIP3 10519 TIP3 OH2 OT -0.834000 15.9994 0 + 55822 TIP3 10519 TIP3 H1 HT 0.417000 1.00800 0 + 55823 TIP3 10519 TIP3 H2 HT 0.417000 1.00800 0 + 55824 TIP3 10520 TIP3 OH2 OT -0.834000 15.9994 0 + 55825 TIP3 10520 TIP3 H1 HT 0.417000 1.00800 0 + 55826 TIP3 10520 TIP3 H2 HT 0.417000 1.00800 0 + 55827 TIP3 10521 TIP3 OH2 OT -0.834000 15.9994 0 + 55828 TIP3 10521 TIP3 H1 HT 0.417000 1.00800 0 + 55829 TIP3 10521 TIP3 H2 HT 0.417000 1.00800 0 + 55830 TIP3 10522 TIP3 OH2 OT -0.834000 15.9994 0 + 55831 TIP3 10522 TIP3 H1 HT 0.417000 1.00800 0 + 55832 TIP3 10522 TIP3 H2 HT 0.417000 1.00800 0 + 55833 TIP3 10523 TIP3 OH2 OT -0.834000 15.9994 0 + 55834 TIP3 10523 TIP3 H1 HT 0.417000 1.00800 0 + 55835 TIP3 10523 TIP3 H2 HT 0.417000 1.00800 0 + 55836 TIP3 10524 TIP3 OH2 OT -0.834000 15.9994 0 + 55837 TIP3 10524 TIP3 H1 HT 0.417000 1.00800 0 + 55838 TIP3 10524 TIP3 H2 HT 0.417000 1.00800 0 + 55839 TIP3 10525 TIP3 OH2 OT -0.834000 15.9994 0 + 55840 TIP3 10525 TIP3 H1 HT 0.417000 1.00800 0 + 55841 TIP3 10525 TIP3 H2 HT 0.417000 1.00800 0 + 55842 TIP3 10526 TIP3 OH2 OT -0.834000 15.9994 0 + 55843 TIP3 10526 TIP3 H1 HT 0.417000 1.00800 0 + 55844 TIP3 10526 TIP3 H2 HT 0.417000 1.00800 0 + 55845 TIP3 10527 TIP3 OH2 OT -0.834000 15.9994 0 + 55846 TIP3 10527 TIP3 H1 HT 0.417000 1.00800 0 + 55847 TIP3 10527 TIP3 H2 HT 0.417000 1.00800 0 + 55848 TIP3 10528 TIP3 OH2 OT -0.834000 15.9994 0 + 55849 TIP3 10528 TIP3 H1 HT 0.417000 1.00800 0 + 55850 TIP3 10528 TIP3 H2 HT 0.417000 1.00800 0 + 55851 TIP3 10529 TIP3 OH2 OT -0.834000 15.9994 0 + 55852 TIP3 10529 TIP3 H1 HT 0.417000 1.00800 0 + 55853 TIP3 10529 TIP3 H2 HT 0.417000 1.00800 0 + 55854 TIP3 10530 TIP3 OH2 OT -0.834000 15.9994 0 + 55855 TIP3 10530 TIP3 H1 HT 0.417000 1.00800 0 + 55856 TIP3 10530 TIP3 H2 HT 0.417000 1.00800 0 + 55857 TIP3 10531 TIP3 OH2 OT -0.834000 15.9994 0 + 55858 TIP3 10531 TIP3 H1 HT 0.417000 1.00800 0 + 55859 TIP3 10531 TIP3 H2 HT 0.417000 1.00800 0 + 55860 TIP3 10532 TIP3 OH2 OT -0.834000 15.9994 0 + 55861 TIP3 10532 TIP3 H1 HT 0.417000 1.00800 0 + 55862 TIP3 10532 TIP3 H2 HT 0.417000 1.00800 0 + 55863 TIP3 10533 TIP3 OH2 OT -0.834000 15.9994 0 + 55864 TIP3 10533 TIP3 H1 HT 0.417000 1.00800 0 + 55865 TIP3 10533 TIP3 H2 HT 0.417000 1.00800 0 + 55866 TIP3 10534 TIP3 OH2 OT -0.834000 15.9994 0 + 55867 TIP3 10534 TIP3 H1 HT 0.417000 1.00800 0 + 55868 TIP3 10534 TIP3 H2 HT 0.417000 1.00800 0 + 55869 TIP3 10535 TIP3 OH2 OT -0.834000 15.9994 0 + 55870 TIP3 10535 TIP3 H1 HT 0.417000 1.00800 0 + 55871 TIP3 10535 TIP3 H2 HT 0.417000 1.00800 0 + 55872 TIP3 10536 TIP3 OH2 OT -0.834000 15.9994 0 + 55873 TIP3 10536 TIP3 H1 HT 0.417000 1.00800 0 + 55874 TIP3 10536 TIP3 H2 HT 0.417000 1.00800 0 + 55875 TIP3 10537 TIP3 OH2 OT -0.834000 15.9994 0 + 55876 TIP3 10537 TIP3 H1 HT 0.417000 1.00800 0 + 55877 TIP3 10537 TIP3 H2 HT 0.417000 1.00800 0 + 55878 TIP3 10538 TIP3 OH2 OT -0.834000 15.9994 0 + 55879 TIP3 10538 TIP3 H1 HT 0.417000 1.00800 0 + 55880 TIP3 10538 TIP3 H2 HT 0.417000 1.00800 0 + 55881 TIP3 10539 TIP3 OH2 OT -0.834000 15.9994 0 + 55882 TIP3 10539 TIP3 H1 HT 0.417000 1.00800 0 + 55883 TIP3 10539 TIP3 H2 HT 0.417000 1.00800 0 + 55884 TIP3 10540 TIP3 OH2 OT -0.834000 15.9994 0 + 55885 TIP3 10540 TIP3 H1 HT 0.417000 1.00800 0 + 55886 TIP3 10540 TIP3 H2 HT 0.417000 1.00800 0 + 55887 TIP3 10541 TIP3 OH2 OT -0.834000 15.9994 0 + 55888 TIP3 10541 TIP3 H1 HT 0.417000 1.00800 0 + 55889 TIP3 10541 TIP3 H2 HT 0.417000 1.00800 0 + 55890 TIP3 10542 TIP3 OH2 OT -0.834000 15.9994 0 + 55891 TIP3 10542 TIP3 H1 HT 0.417000 1.00800 0 + 55892 TIP3 10542 TIP3 H2 HT 0.417000 1.00800 0 + 55893 TIP3 10543 TIP3 OH2 OT -0.834000 15.9994 0 + 55894 TIP3 10543 TIP3 H1 HT 0.417000 1.00800 0 + 55895 TIP3 10543 TIP3 H2 HT 0.417000 1.00800 0 + 55896 TIP3 10544 TIP3 OH2 OT -0.834000 15.9994 0 + 55897 TIP3 10544 TIP3 H1 HT 0.417000 1.00800 0 + 55898 TIP3 10544 TIP3 H2 HT 0.417000 1.00800 0 + 55899 TIP3 10545 TIP3 OH2 OT -0.834000 15.9994 0 + 55900 TIP3 10545 TIP3 H1 HT 0.417000 1.00800 0 + 55901 TIP3 10545 TIP3 H2 HT 0.417000 1.00800 0 + 55902 TIP3 10546 TIP3 OH2 OT -0.834000 15.9994 0 + 55903 TIP3 10546 TIP3 H1 HT 0.417000 1.00800 0 + 55904 TIP3 10546 TIP3 H2 HT 0.417000 1.00800 0 + 55905 TIP3 10547 TIP3 OH2 OT -0.834000 15.9994 0 + 55906 TIP3 10547 TIP3 H1 HT 0.417000 1.00800 0 + 55907 TIP3 10547 TIP3 H2 HT 0.417000 1.00800 0 + 55908 TIP3 10548 TIP3 OH2 OT -0.834000 15.9994 0 + 55909 TIP3 10548 TIP3 H1 HT 0.417000 1.00800 0 + 55910 TIP3 10548 TIP3 H2 HT 0.417000 1.00800 0 + 55911 TIP3 10549 TIP3 OH2 OT -0.834000 15.9994 0 + 55912 TIP3 10549 TIP3 H1 HT 0.417000 1.00800 0 + 55913 TIP3 10549 TIP3 H2 HT 0.417000 1.00800 0 + 55914 TIP3 10550 TIP3 OH2 OT -0.834000 15.9994 0 + 55915 TIP3 10550 TIP3 H1 HT 0.417000 1.00800 0 + 55916 TIP3 10550 TIP3 H2 HT 0.417000 1.00800 0 + 55917 TIP3 10551 TIP3 OH2 OT -0.834000 15.9994 0 + 55918 TIP3 10551 TIP3 H1 HT 0.417000 1.00800 0 + 55919 TIP3 10551 TIP3 H2 HT 0.417000 1.00800 0 + 55920 TIP3 10552 TIP3 OH2 OT -0.834000 15.9994 0 + 55921 TIP3 10552 TIP3 H1 HT 0.417000 1.00800 0 + 55922 TIP3 10552 TIP3 H2 HT 0.417000 1.00800 0 + 55923 TIP3 10553 TIP3 OH2 OT -0.834000 15.9994 0 + 55924 TIP3 10553 TIP3 H1 HT 0.417000 1.00800 0 + 55925 TIP3 10553 TIP3 H2 HT 0.417000 1.00800 0 + 55926 TIP3 10554 TIP3 OH2 OT -0.834000 15.9994 0 + 55927 TIP3 10554 TIP3 H1 HT 0.417000 1.00800 0 + 55928 TIP3 10554 TIP3 H2 HT 0.417000 1.00800 0 + 55929 TIP3 10555 TIP3 OH2 OT -0.834000 15.9994 0 + 55930 TIP3 10555 TIP3 H1 HT 0.417000 1.00800 0 + 55931 TIP3 10555 TIP3 H2 HT 0.417000 1.00800 0 + 55932 TIP3 10556 TIP3 OH2 OT -0.834000 15.9994 0 + 55933 TIP3 10556 TIP3 H1 HT 0.417000 1.00800 0 + 55934 TIP3 10556 TIP3 H2 HT 0.417000 1.00800 0 + 55935 TIP3 10557 TIP3 OH2 OT -0.834000 15.9994 0 + 55936 TIP3 10557 TIP3 H1 HT 0.417000 1.00800 0 + 55937 TIP3 10557 TIP3 H2 HT 0.417000 1.00800 0 + 55938 TIP3 10558 TIP3 OH2 OT -0.834000 15.9994 0 + 55939 TIP3 10558 TIP3 H1 HT 0.417000 1.00800 0 + 55940 TIP3 10558 TIP3 H2 HT 0.417000 1.00800 0 + 55941 TIP3 10559 TIP3 OH2 OT -0.834000 15.9994 0 + 55942 TIP3 10559 TIP3 H1 HT 0.417000 1.00800 0 + 55943 TIP3 10559 TIP3 H2 HT 0.417000 1.00800 0 + 55944 TIP3 10560 TIP3 OH2 OT -0.834000 15.9994 0 + 55945 TIP3 10560 TIP3 H1 HT 0.417000 1.00800 0 + 55946 TIP3 10560 TIP3 H2 HT 0.417000 1.00800 0 + 55947 TIP3 10561 TIP3 OH2 OT -0.834000 15.9994 0 + 55948 TIP3 10561 TIP3 H1 HT 0.417000 1.00800 0 + 55949 TIP3 10561 TIP3 H2 HT 0.417000 1.00800 0 + 55950 TIP3 10562 TIP3 OH2 OT -0.834000 15.9994 0 + 55951 TIP3 10562 TIP3 H1 HT 0.417000 1.00800 0 + 55952 TIP3 10562 TIP3 H2 HT 0.417000 1.00800 0 + 55953 TIP3 10563 TIP3 OH2 OT -0.834000 15.9994 0 + 55954 TIP3 10563 TIP3 H1 HT 0.417000 1.00800 0 + 55955 TIP3 10563 TIP3 H2 HT 0.417000 1.00800 0 + 55956 TIP3 10564 TIP3 OH2 OT -0.834000 15.9994 0 + 55957 TIP3 10564 TIP3 H1 HT 0.417000 1.00800 0 + 55958 TIP3 10564 TIP3 H2 HT 0.417000 1.00800 0 + 55959 TIP3 10565 TIP3 OH2 OT -0.834000 15.9994 0 + 55960 TIP3 10565 TIP3 H1 HT 0.417000 1.00800 0 + 55961 TIP3 10565 TIP3 H2 HT 0.417000 1.00800 0 + 55962 TIP3 10566 TIP3 OH2 OT -0.834000 15.9994 0 + 55963 TIP3 10566 TIP3 H1 HT 0.417000 1.00800 0 + 55964 TIP3 10566 TIP3 H2 HT 0.417000 1.00800 0 + 55965 TIP3 10567 TIP3 OH2 OT -0.834000 15.9994 0 + 55966 TIP3 10567 TIP3 H1 HT 0.417000 1.00800 0 + 55967 TIP3 10567 TIP3 H2 HT 0.417000 1.00800 0 + 55968 TIP3 10568 TIP3 OH2 OT -0.834000 15.9994 0 + 55969 TIP3 10568 TIP3 H1 HT 0.417000 1.00800 0 + 55970 TIP3 10568 TIP3 H2 HT 0.417000 1.00800 0 + 55971 TIP3 10569 TIP3 OH2 OT -0.834000 15.9994 0 + 55972 TIP3 10569 TIP3 H1 HT 0.417000 1.00800 0 + 55973 TIP3 10569 TIP3 H2 HT 0.417000 1.00800 0 + 55974 TIP3 10570 TIP3 OH2 OT -0.834000 15.9994 0 + 55975 TIP3 10570 TIP3 H1 HT 0.417000 1.00800 0 + 55976 TIP3 10570 TIP3 H2 HT 0.417000 1.00800 0 + 55977 TIP3 10571 TIP3 OH2 OT -0.834000 15.9994 0 + 55978 TIP3 10571 TIP3 H1 HT 0.417000 1.00800 0 + 55979 TIP3 10571 TIP3 H2 HT 0.417000 1.00800 0 + 55980 TIP3 10572 TIP3 OH2 OT -0.834000 15.9994 0 + 55981 TIP3 10572 TIP3 H1 HT 0.417000 1.00800 0 + 55982 TIP3 10572 TIP3 H2 HT 0.417000 1.00800 0 + 55983 TIP3 10573 TIP3 OH2 OT -0.834000 15.9994 0 + 55984 TIP3 10573 TIP3 H1 HT 0.417000 1.00800 0 + 55985 TIP3 10573 TIP3 H2 HT 0.417000 1.00800 0 + 55986 TIP3 10574 TIP3 OH2 OT -0.834000 15.9994 0 + 55987 TIP3 10574 TIP3 H1 HT 0.417000 1.00800 0 + 55988 TIP3 10574 TIP3 H2 HT 0.417000 1.00800 0 + 55989 TIP3 10575 TIP3 OH2 OT -0.834000 15.9994 0 + 55990 TIP3 10575 TIP3 H1 HT 0.417000 1.00800 0 + 55991 TIP3 10575 TIP3 H2 HT 0.417000 1.00800 0 + 55992 TIP3 10576 TIP3 OH2 OT -0.834000 15.9994 0 + 55993 TIP3 10576 TIP3 H1 HT 0.417000 1.00800 0 + 55994 TIP3 10576 TIP3 H2 HT 0.417000 1.00800 0 + 55995 TIP3 10577 TIP3 OH2 OT -0.834000 15.9994 0 + 55996 TIP3 10577 TIP3 H1 HT 0.417000 1.00800 0 + 55997 TIP3 10577 TIP3 H2 HT 0.417000 1.00800 0 + 55998 TIP3 10578 TIP3 OH2 OT -0.834000 15.9994 0 + 55999 TIP3 10578 TIP3 H1 HT 0.417000 1.00800 0 + 56000 TIP3 10578 TIP3 H2 HT 0.417000 1.00800 0 + 56001 TIP3 10579 TIP3 OH2 OT -0.834000 15.9994 0 + 56002 TIP3 10579 TIP3 H1 HT 0.417000 1.00800 0 + 56003 TIP3 10579 TIP3 H2 HT 0.417000 1.00800 0 + 56004 TIP3 10580 TIP3 OH2 OT -0.834000 15.9994 0 + 56005 TIP3 10580 TIP3 H1 HT 0.417000 1.00800 0 + 56006 TIP3 10580 TIP3 H2 HT 0.417000 1.00800 0 + 56007 TIP3 10581 TIP3 OH2 OT -0.834000 15.9994 0 + 56008 TIP3 10581 TIP3 H1 HT 0.417000 1.00800 0 + 56009 TIP3 10581 TIP3 H2 HT 0.417000 1.00800 0 + 56010 TIP3 10582 TIP3 OH2 OT -0.834000 15.9994 0 + 56011 TIP3 10582 TIP3 H1 HT 0.417000 1.00800 0 + 56012 TIP3 10582 TIP3 H2 HT 0.417000 1.00800 0 + 56013 TIP3 10583 TIP3 OH2 OT -0.834000 15.9994 0 + 56014 TIP3 10583 TIP3 H1 HT 0.417000 1.00800 0 + 56015 TIP3 10583 TIP3 H2 HT 0.417000 1.00800 0 + 56016 TIP3 10584 TIP3 OH2 OT -0.834000 15.9994 0 + 56017 TIP3 10584 TIP3 H1 HT 0.417000 1.00800 0 + 56018 TIP3 10584 TIP3 H2 HT 0.417000 1.00800 0 + 56019 TIP3 10585 TIP3 OH2 OT -0.834000 15.9994 0 + 56020 TIP3 10585 TIP3 H1 HT 0.417000 1.00800 0 + 56021 TIP3 10585 TIP3 H2 HT 0.417000 1.00800 0 + 56022 TIP3 10586 TIP3 OH2 OT -0.834000 15.9994 0 + 56023 TIP3 10586 TIP3 H1 HT 0.417000 1.00800 0 + 56024 TIP3 10586 TIP3 H2 HT 0.417000 1.00800 0 + 56025 TIP3 10587 TIP3 OH2 OT -0.834000 15.9994 0 + 56026 TIP3 10587 TIP3 H1 HT 0.417000 1.00800 0 + 56027 TIP3 10587 TIP3 H2 HT 0.417000 1.00800 0 + 56028 TIP3 10588 TIP3 OH2 OT -0.834000 15.9994 0 + 56029 TIP3 10588 TIP3 H1 HT 0.417000 1.00800 0 + 56030 TIP3 10588 TIP3 H2 HT 0.417000 1.00800 0 + 56031 TIP3 10589 TIP3 OH2 OT -0.834000 15.9994 0 + 56032 TIP3 10589 TIP3 H1 HT 0.417000 1.00800 0 + 56033 TIP3 10589 TIP3 H2 HT 0.417000 1.00800 0 + 56034 TIP3 10590 TIP3 OH2 OT -0.834000 15.9994 0 + 56035 TIP3 10590 TIP3 H1 HT 0.417000 1.00800 0 + 56036 TIP3 10590 TIP3 H2 HT 0.417000 1.00800 0 + 56037 TIP3 10591 TIP3 OH2 OT -0.834000 15.9994 0 + 56038 TIP3 10591 TIP3 H1 HT 0.417000 1.00800 0 + 56039 TIP3 10591 TIP3 H2 HT 0.417000 1.00800 0 + 56040 TIP3 10592 TIP3 OH2 OT -0.834000 15.9994 0 + 56041 TIP3 10592 TIP3 H1 HT 0.417000 1.00800 0 + 56042 TIP3 10592 TIP3 H2 HT 0.417000 1.00800 0 + 56043 TIP3 10593 TIP3 OH2 OT -0.834000 15.9994 0 + 56044 TIP3 10593 TIP3 H1 HT 0.417000 1.00800 0 + 56045 TIP3 10593 TIP3 H2 HT 0.417000 1.00800 0 + 56046 TIP3 10594 TIP3 OH2 OT -0.834000 15.9994 0 + 56047 TIP3 10594 TIP3 H1 HT 0.417000 1.00800 0 + 56048 TIP3 10594 TIP3 H2 HT 0.417000 1.00800 0 + 56049 TIP3 10595 TIP3 OH2 OT -0.834000 15.9994 0 + 56050 TIP3 10595 TIP3 H1 HT 0.417000 1.00800 0 + 56051 TIP3 10595 TIP3 H2 HT 0.417000 1.00800 0 + 56052 TIP3 10596 TIP3 OH2 OT -0.834000 15.9994 0 + 56053 TIP3 10596 TIP3 H1 HT 0.417000 1.00800 0 + 56054 TIP3 10596 TIP3 H2 HT 0.417000 1.00800 0 + 56055 TIP3 10597 TIP3 OH2 OT -0.834000 15.9994 0 + 56056 TIP3 10597 TIP3 H1 HT 0.417000 1.00800 0 + 56057 TIP3 10597 TIP3 H2 HT 0.417000 1.00800 0 + 56058 TIP3 10598 TIP3 OH2 OT -0.834000 15.9994 0 + 56059 TIP3 10598 TIP3 H1 HT 0.417000 1.00800 0 + 56060 TIP3 10598 TIP3 H2 HT 0.417000 1.00800 0 + 56061 TIP3 10599 TIP3 OH2 OT -0.834000 15.9994 0 + 56062 TIP3 10599 TIP3 H1 HT 0.417000 1.00800 0 + 56063 TIP3 10599 TIP3 H2 HT 0.417000 1.00800 0 + 56064 TIP3 10600 TIP3 OH2 OT -0.834000 15.9994 0 + 56065 TIP3 10600 TIP3 H1 HT 0.417000 1.00800 0 + 56066 TIP3 10600 TIP3 H2 HT 0.417000 1.00800 0 + 56067 TIP3 10601 TIP3 OH2 OT -0.834000 15.9994 0 + 56068 TIP3 10601 TIP3 H1 HT 0.417000 1.00800 0 + 56069 TIP3 10601 TIP3 H2 HT 0.417000 1.00800 0 + 56070 TIP3 10602 TIP3 OH2 OT -0.834000 15.9994 0 + 56071 TIP3 10602 TIP3 H1 HT 0.417000 1.00800 0 + 56072 TIP3 10602 TIP3 H2 HT 0.417000 1.00800 0 + 56073 TIP3 10603 TIP3 OH2 OT -0.834000 15.9994 0 + 56074 TIP3 10603 TIP3 H1 HT 0.417000 1.00800 0 + 56075 TIP3 10603 TIP3 H2 HT 0.417000 1.00800 0 + 56076 TIP3 10604 TIP3 OH2 OT -0.834000 15.9994 0 + 56077 TIP3 10604 TIP3 H1 HT 0.417000 1.00800 0 + 56078 TIP3 10604 TIP3 H2 HT 0.417000 1.00800 0 + 56079 TIP3 10605 TIP3 OH2 OT -0.834000 15.9994 0 + 56080 TIP3 10605 TIP3 H1 HT 0.417000 1.00800 0 + 56081 TIP3 10605 TIP3 H2 HT 0.417000 1.00800 0 + 56082 TIP3 10606 TIP3 OH2 OT -0.834000 15.9994 0 + 56083 TIP3 10606 TIP3 H1 HT 0.417000 1.00800 0 + 56084 TIP3 10606 TIP3 H2 HT 0.417000 1.00800 0 + 56085 TIP3 10607 TIP3 OH2 OT -0.834000 15.9994 0 + 56086 TIP3 10607 TIP3 H1 HT 0.417000 1.00800 0 + 56087 TIP3 10607 TIP3 H2 HT 0.417000 1.00800 0 + 56088 TIP3 10608 TIP3 OH2 OT -0.834000 15.9994 0 + 56089 TIP3 10608 TIP3 H1 HT 0.417000 1.00800 0 + 56090 TIP3 10608 TIP3 H2 HT 0.417000 1.00800 0 + 56091 TIP3 10609 TIP3 OH2 OT -0.834000 15.9994 0 + 56092 TIP3 10609 TIP3 H1 HT 0.417000 1.00800 0 + 56093 TIP3 10609 TIP3 H2 HT 0.417000 1.00800 0 + 56094 TIP3 10610 TIP3 OH2 OT -0.834000 15.9994 0 + 56095 TIP3 10610 TIP3 H1 HT 0.417000 1.00800 0 + 56096 TIP3 10610 TIP3 H2 HT 0.417000 1.00800 0 + 56097 TIP3 10611 TIP3 OH2 OT -0.834000 15.9994 0 + 56098 TIP3 10611 TIP3 H1 HT 0.417000 1.00800 0 + 56099 TIP3 10611 TIP3 H2 HT 0.417000 1.00800 0 + 56100 TIP3 10612 TIP3 OH2 OT -0.834000 15.9994 0 + 56101 TIP3 10612 TIP3 H1 HT 0.417000 1.00800 0 + 56102 TIP3 10612 TIP3 H2 HT 0.417000 1.00800 0 + 56103 TIP3 10613 TIP3 OH2 OT -0.834000 15.9994 0 + 56104 TIP3 10613 TIP3 H1 HT 0.417000 1.00800 0 + 56105 TIP3 10613 TIP3 H2 HT 0.417000 1.00800 0 + 56106 TIP3 10614 TIP3 OH2 OT -0.834000 15.9994 0 + 56107 TIP3 10614 TIP3 H1 HT 0.417000 1.00800 0 + 56108 TIP3 10614 TIP3 H2 HT 0.417000 1.00800 0 + 56109 TIP3 10615 TIP3 OH2 OT -0.834000 15.9994 0 + 56110 TIP3 10615 TIP3 H1 HT 0.417000 1.00800 0 + 56111 TIP3 10615 TIP3 H2 HT 0.417000 1.00800 0 + 56112 TIP3 10616 TIP3 OH2 OT -0.834000 15.9994 0 + 56113 TIP3 10616 TIP3 H1 HT 0.417000 1.00800 0 + 56114 TIP3 10616 TIP3 H2 HT 0.417000 1.00800 0 + 56115 TIP3 10617 TIP3 OH2 OT -0.834000 15.9994 0 + 56116 TIP3 10617 TIP3 H1 HT 0.417000 1.00800 0 + 56117 TIP3 10617 TIP3 H2 HT 0.417000 1.00800 0 + 56118 TIP3 10618 TIP3 OH2 OT -0.834000 15.9994 0 + 56119 TIP3 10618 TIP3 H1 HT 0.417000 1.00800 0 + 56120 TIP3 10618 TIP3 H2 HT 0.417000 1.00800 0 + 56121 TIP3 10619 TIP3 OH2 OT -0.834000 15.9994 0 + 56122 TIP3 10619 TIP3 H1 HT 0.417000 1.00800 0 + 56123 TIP3 10619 TIP3 H2 HT 0.417000 1.00800 0 + 56124 TIP3 10620 TIP3 OH2 OT -0.834000 15.9994 0 + 56125 TIP3 10620 TIP3 H1 HT 0.417000 1.00800 0 + 56126 TIP3 10620 TIP3 H2 HT 0.417000 1.00800 0 + 56127 TIP3 10621 TIP3 OH2 OT -0.834000 15.9994 0 + 56128 TIP3 10621 TIP3 H1 HT 0.417000 1.00800 0 + 56129 TIP3 10621 TIP3 H2 HT 0.417000 1.00800 0 + 56130 TIP3 10622 TIP3 OH2 OT -0.834000 15.9994 0 + 56131 TIP3 10622 TIP3 H1 HT 0.417000 1.00800 0 + 56132 TIP3 10622 TIP3 H2 HT 0.417000 1.00800 0 + 56133 TIP3 10623 TIP3 OH2 OT -0.834000 15.9994 0 + 56134 TIP3 10623 TIP3 H1 HT 0.417000 1.00800 0 + 56135 TIP3 10623 TIP3 H2 HT 0.417000 1.00800 0 + 56136 TIP3 10624 TIP3 OH2 OT -0.834000 15.9994 0 + 56137 TIP3 10624 TIP3 H1 HT 0.417000 1.00800 0 + 56138 TIP3 10624 TIP3 H2 HT 0.417000 1.00800 0 + 56139 TIP3 10625 TIP3 OH2 OT -0.834000 15.9994 0 + 56140 TIP3 10625 TIP3 H1 HT 0.417000 1.00800 0 + 56141 TIP3 10625 TIP3 H2 HT 0.417000 1.00800 0 + 56142 TIP3 10626 TIP3 OH2 OT -0.834000 15.9994 0 + 56143 TIP3 10626 TIP3 H1 HT 0.417000 1.00800 0 + 56144 TIP3 10626 TIP3 H2 HT 0.417000 1.00800 0 + 56145 TIP3 10627 TIP3 OH2 OT -0.834000 15.9994 0 + 56146 TIP3 10627 TIP3 H1 HT 0.417000 1.00800 0 + 56147 TIP3 10627 TIP3 H2 HT 0.417000 1.00800 0 + 56148 TIP3 10628 TIP3 OH2 OT -0.834000 15.9994 0 + 56149 TIP3 10628 TIP3 H1 HT 0.417000 1.00800 0 + 56150 TIP3 10628 TIP3 H2 HT 0.417000 1.00800 0 + 56151 TIP3 10629 TIP3 OH2 OT -0.834000 15.9994 0 + 56152 TIP3 10629 TIP3 H1 HT 0.417000 1.00800 0 + 56153 TIP3 10629 TIP3 H2 HT 0.417000 1.00800 0 + 56154 TIP3 10630 TIP3 OH2 OT -0.834000 15.9994 0 + 56155 TIP3 10630 TIP3 H1 HT 0.417000 1.00800 0 + 56156 TIP3 10630 TIP3 H2 HT 0.417000 1.00800 0 + 56157 TIP3 10631 TIP3 OH2 OT -0.834000 15.9994 0 + 56158 TIP3 10631 TIP3 H1 HT 0.417000 1.00800 0 + 56159 TIP3 10631 TIP3 H2 HT 0.417000 1.00800 0 + 56160 TIP3 10632 TIP3 OH2 OT -0.834000 15.9994 0 + 56161 TIP3 10632 TIP3 H1 HT 0.417000 1.00800 0 + 56162 TIP3 10632 TIP3 H2 HT 0.417000 1.00800 0 + 56163 TIP3 10633 TIP3 OH2 OT -0.834000 15.9994 0 + 56164 TIP3 10633 TIP3 H1 HT 0.417000 1.00800 0 + 56165 TIP3 10633 TIP3 H2 HT 0.417000 1.00800 0 + 56166 TIP3 10634 TIP3 OH2 OT -0.834000 15.9994 0 + 56167 TIP3 10634 TIP3 H1 HT 0.417000 1.00800 0 + 56168 TIP3 10634 TIP3 H2 HT 0.417000 1.00800 0 + 56169 TIP3 10635 TIP3 OH2 OT -0.834000 15.9994 0 + 56170 TIP3 10635 TIP3 H1 HT 0.417000 1.00800 0 + 56171 TIP3 10635 TIP3 H2 HT 0.417000 1.00800 0 + 56172 TIP3 10636 TIP3 OH2 OT -0.834000 15.9994 0 + 56173 TIP3 10636 TIP3 H1 HT 0.417000 1.00800 0 + 56174 TIP3 10636 TIP3 H2 HT 0.417000 1.00800 0 + 56175 TIP3 10637 TIP3 OH2 OT -0.834000 15.9994 0 + 56176 TIP3 10637 TIP3 H1 HT 0.417000 1.00800 0 + 56177 TIP3 10637 TIP3 H2 HT 0.417000 1.00800 0 + 56178 TIP3 10638 TIP3 OH2 OT -0.834000 15.9994 0 + 56179 TIP3 10638 TIP3 H1 HT 0.417000 1.00800 0 + 56180 TIP3 10638 TIP3 H2 HT 0.417000 1.00800 0 + 56181 TIP3 10639 TIP3 OH2 OT -0.834000 15.9994 0 + 56182 TIP3 10639 TIP3 H1 HT 0.417000 1.00800 0 + 56183 TIP3 10639 TIP3 H2 HT 0.417000 1.00800 0 + 56184 TIP3 10640 TIP3 OH2 OT -0.834000 15.9994 0 + 56185 TIP3 10640 TIP3 H1 HT 0.417000 1.00800 0 + 56186 TIP3 10640 TIP3 H2 HT 0.417000 1.00800 0 + 56187 TIP3 10641 TIP3 OH2 OT -0.834000 15.9994 0 + 56188 TIP3 10641 TIP3 H1 HT 0.417000 1.00800 0 + 56189 TIP3 10641 TIP3 H2 HT 0.417000 1.00800 0 + 56190 TIP3 10642 TIP3 OH2 OT -0.834000 15.9994 0 + 56191 TIP3 10642 TIP3 H1 HT 0.417000 1.00800 0 + 56192 TIP3 10642 TIP3 H2 HT 0.417000 1.00800 0 + 56193 TIP3 10643 TIP3 OH2 OT -0.834000 15.9994 0 + 56194 TIP3 10643 TIP3 H1 HT 0.417000 1.00800 0 + 56195 TIP3 10643 TIP3 H2 HT 0.417000 1.00800 0 + 56196 TIP3 10644 TIP3 OH2 OT -0.834000 15.9994 0 + 56197 TIP3 10644 TIP3 H1 HT 0.417000 1.00800 0 + 56198 TIP3 10644 TIP3 H2 HT 0.417000 1.00800 0 + 56199 TIP3 10645 TIP3 OH2 OT -0.834000 15.9994 0 + 56200 TIP3 10645 TIP3 H1 HT 0.417000 1.00800 0 + 56201 TIP3 10645 TIP3 H2 HT 0.417000 1.00800 0 + 56202 TIP3 10646 TIP3 OH2 OT -0.834000 15.9994 0 + 56203 TIP3 10646 TIP3 H1 HT 0.417000 1.00800 0 + 56204 TIP3 10646 TIP3 H2 HT 0.417000 1.00800 0 + 56205 TIP3 10647 TIP3 OH2 OT -0.834000 15.9994 0 + 56206 TIP3 10647 TIP3 H1 HT 0.417000 1.00800 0 + 56207 TIP3 10647 TIP3 H2 HT 0.417000 1.00800 0 + 56208 TIP3 10648 TIP3 OH2 OT -0.834000 15.9994 0 + 56209 TIP3 10648 TIP3 H1 HT 0.417000 1.00800 0 + 56210 TIP3 10648 TIP3 H2 HT 0.417000 1.00800 0 + 56211 TIP3 10649 TIP3 OH2 OT -0.834000 15.9994 0 + 56212 TIP3 10649 TIP3 H1 HT 0.417000 1.00800 0 + 56213 TIP3 10649 TIP3 H2 HT 0.417000 1.00800 0 + 56214 TIP3 10650 TIP3 OH2 OT -0.834000 15.9994 0 + 56215 TIP3 10650 TIP3 H1 HT 0.417000 1.00800 0 + 56216 TIP3 10650 TIP3 H2 HT 0.417000 1.00800 0 + 56217 TIP3 10651 TIP3 OH2 OT -0.834000 15.9994 0 + 56218 TIP3 10651 TIP3 H1 HT 0.417000 1.00800 0 + 56219 TIP3 10651 TIP3 H2 HT 0.417000 1.00800 0 + 56220 TIP3 10652 TIP3 OH2 OT -0.834000 15.9994 0 + 56221 TIP3 10652 TIP3 H1 HT 0.417000 1.00800 0 + 56222 TIP3 10652 TIP3 H2 HT 0.417000 1.00800 0 + 56223 TIP3 10653 TIP3 OH2 OT -0.834000 15.9994 0 + 56224 TIP3 10653 TIP3 H1 HT 0.417000 1.00800 0 + 56225 TIP3 10653 TIP3 H2 HT 0.417000 1.00800 0 + 56226 TIP3 10654 TIP3 OH2 OT -0.834000 15.9994 0 + 56227 TIP3 10654 TIP3 H1 HT 0.417000 1.00800 0 + 56228 TIP3 10654 TIP3 H2 HT 0.417000 1.00800 0 + 56229 TIP3 10655 TIP3 OH2 OT -0.834000 15.9994 0 + 56230 TIP3 10655 TIP3 H1 HT 0.417000 1.00800 0 + 56231 TIP3 10655 TIP3 H2 HT 0.417000 1.00800 0 + 56232 TIP3 10656 TIP3 OH2 OT -0.834000 15.9994 0 + 56233 TIP3 10656 TIP3 H1 HT 0.417000 1.00800 0 + 56234 TIP3 10656 TIP3 H2 HT 0.417000 1.00800 0 + 56235 TIP3 10657 TIP3 OH2 OT -0.834000 15.9994 0 + 56236 TIP3 10657 TIP3 H1 HT 0.417000 1.00800 0 + 56237 TIP3 10657 TIP3 H2 HT 0.417000 1.00800 0 + 56238 TIP3 10658 TIP3 OH2 OT -0.834000 15.9994 0 + 56239 TIP3 10658 TIP3 H1 HT 0.417000 1.00800 0 + 56240 TIP3 10658 TIP3 H2 HT 0.417000 1.00800 0 + 56241 TIP3 10659 TIP3 OH2 OT -0.834000 15.9994 0 + 56242 TIP3 10659 TIP3 H1 HT 0.417000 1.00800 0 + 56243 TIP3 10659 TIP3 H2 HT 0.417000 1.00800 0 + 56244 TIP3 10660 TIP3 OH2 OT -0.834000 15.9994 0 + 56245 TIP3 10660 TIP3 H1 HT 0.417000 1.00800 0 + 56246 TIP3 10660 TIP3 H2 HT 0.417000 1.00800 0 + 56247 TIP3 10661 TIP3 OH2 OT -0.834000 15.9994 0 + 56248 TIP3 10661 TIP3 H1 HT 0.417000 1.00800 0 + 56249 TIP3 10661 TIP3 H2 HT 0.417000 1.00800 0 + 56250 TIP3 10662 TIP3 OH2 OT -0.834000 15.9994 0 + 56251 TIP3 10662 TIP3 H1 HT 0.417000 1.00800 0 + 56252 TIP3 10662 TIP3 H2 HT 0.417000 1.00800 0 + 56253 TIP3 10663 TIP3 OH2 OT -0.834000 15.9994 0 + 56254 TIP3 10663 TIP3 H1 HT 0.417000 1.00800 0 + 56255 TIP3 10663 TIP3 H2 HT 0.417000 1.00800 0 + 56256 TIP3 10664 TIP3 OH2 OT -0.834000 15.9994 0 + 56257 TIP3 10664 TIP3 H1 HT 0.417000 1.00800 0 + 56258 TIP3 10664 TIP3 H2 HT 0.417000 1.00800 0 + 56259 TIP3 10665 TIP3 OH2 OT -0.834000 15.9994 0 + 56260 TIP3 10665 TIP3 H1 HT 0.417000 1.00800 0 + 56261 TIP3 10665 TIP3 H2 HT 0.417000 1.00800 0 + 56262 TIP3 10666 TIP3 OH2 OT -0.834000 15.9994 0 + 56263 TIP3 10666 TIP3 H1 HT 0.417000 1.00800 0 + 56264 TIP3 10666 TIP3 H2 HT 0.417000 1.00800 0 + 56265 TIP3 10667 TIP3 OH2 OT -0.834000 15.9994 0 + 56266 TIP3 10667 TIP3 H1 HT 0.417000 1.00800 0 + 56267 TIP3 10667 TIP3 H2 HT 0.417000 1.00800 0 + 56268 TIP3 10668 TIP3 OH2 OT -0.834000 15.9994 0 + 56269 TIP3 10668 TIP3 H1 HT 0.417000 1.00800 0 + 56270 TIP3 10668 TIP3 H2 HT 0.417000 1.00800 0 + 56271 TIP3 10669 TIP3 OH2 OT -0.834000 15.9994 0 + 56272 TIP3 10669 TIP3 H1 HT 0.417000 1.00800 0 + 56273 TIP3 10669 TIP3 H2 HT 0.417000 1.00800 0 + 56274 TIP3 10670 TIP3 OH2 OT -0.834000 15.9994 0 + 56275 TIP3 10670 TIP3 H1 HT 0.417000 1.00800 0 + 56276 TIP3 10670 TIP3 H2 HT 0.417000 1.00800 0 + 56277 TIP3 10671 TIP3 OH2 OT -0.834000 15.9994 0 + 56278 TIP3 10671 TIP3 H1 HT 0.417000 1.00800 0 + 56279 TIP3 10671 TIP3 H2 HT 0.417000 1.00800 0 + 56280 TIP3 10672 TIP3 OH2 OT -0.834000 15.9994 0 + 56281 TIP3 10672 TIP3 H1 HT 0.417000 1.00800 0 + 56282 TIP3 10672 TIP3 H2 HT 0.417000 1.00800 0 + 56283 TIP3 10673 TIP3 OH2 OT -0.834000 15.9994 0 + 56284 TIP3 10673 TIP3 H1 HT 0.417000 1.00800 0 + 56285 TIP3 10673 TIP3 H2 HT 0.417000 1.00800 0 + 56286 TIP3 10674 TIP3 OH2 OT -0.834000 15.9994 0 + 56287 TIP3 10674 TIP3 H1 HT 0.417000 1.00800 0 + 56288 TIP3 10674 TIP3 H2 HT 0.417000 1.00800 0 + 56289 TIP3 10675 TIP3 OH2 OT -0.834000 15.9994 0 + 56290 TIP3 10675 TIP3 H1 HT 0.417000 1.00800 0 + 56291 TIP3 10675 TIP3 H2 HT 0.417000 1.00800 0 + 56292 TIP3 10676 TIP3 OH2 OT -0.834000 15.9994 0 + 56293 TIP3 10676 TIP3 H1 HT 0.417000 1.00800 0 + 56294 TIP3 10676 TIP3 H2 HT 0.417000 1.00800 0 + 56295 TIP3 10677 TIP3 OH2 OT -0.834000 15.9994 0 + 56296 TIP3 10677 TIP3 H1 HT 0.417000 1.00800 0 + 56297 TIP3 10677 TIP3 H2 HT 0.417000 1.00800 0 + 56298 TIP3 10678 TIP3 OH2 OT -0.834000 15.9994 0 + 56299 TIP3 10678 TIP3 H1 HT 0.417000 1.00800 0 + 56300 TIP3 10678 TIP3 H2 HT 0.417000 1.00800 0 + 56301 TIP3 10679 TIP3 OH2 OT -0.834000 15.9994 0 + 56302 TIP3 10679 TIP3 H1 HT 0.417000 1.00800 0 + 56303 TIP3 10679 TIP3 H2 HT 0.417000 1.00800 0 + 56304 TIP3 10680 TIP3 OH2 OT -0.834000 15.9994 0 + 56305 TIP3 10680 TIP3 H1 HT 0.417000 1.00800 0 + 56306 TIP3 10680 TIP3 H2 HT 0.417000 1.00800 0 + 56307 TIP3 10681 TIP3 OH2 OT -0.834000 15.9994 0 + 56308 TIP3 10681 TIP3 H1 HT 0.417000 1.00800 0 + 56309 TIP3 10681 TIP3 H2 HT 0.417000 1.00800 0 + 56310 TIP3 10682 TIP3 OH2 OT -0.834000 15.9994 0 + 56311 TIP3 10682 TIP3 H1 HT 0.417000 1.00800 0 + 56312 TIP3 10682 TIP3 H2 HT 0.417000 1.00800 0 + 56313 TIP3 10683 TIP3 OH2 OT -0.834000 15.9994 0 + 56314 TIP3 10683 TIP3 H1 HT 0.417000 1.00800 0 + 56315 TIP3 10683 TIP3 H2 HT 0.417000 1.00800 0 + 56316 TIP3 10684 TIP3 OH2 OT -0.834000 15.9994 0 + 56317 TIP3 10684 TIP3 H1 HT 0.417000 1.00800 0 + 56318 TIP3 10684 TIP3 H2 HT 0.417000 1.00800 0 + 56319 TIP3 10685 TIP3 OH2 OT -0.834000 15.9994 0 + 56320 TIP3 10685 TIP3 H1 HT 0.417000 1.00800 0 + 56321 TIP3 10685 TIP3 H2 HT 0.417000 1.00800 0 + 56322 TIP3 10686 TIP3 OH2 OT -0.834000 15.9994 0 + 56323 TIP3 10686 TIP3 H1 HT 0.417000 1.00800 0 + 56324 TIP3 10686 TIP3 H2 HT 0.417000 1.00800 0 + 56325 TIP3 10687 TIP3 OH2 OT -0.834000 15.9994 0 + 56326 TIP3 10687 TIP3 H1 HT 0.417000 1.00800 0 + 56327 TIP3 10687 TIP3 H2 HT 0.417000 1.00800 0 + 56328 TIP3 10688 TIP3 OH2 OT -0.834000 15.9994 0 + 56329 TIP3 10688 TIP3 H1 HT 0.417000 1.00800 0 + 56330 TIP3 10688 TIP3 H2 HT 0.417000 1.00800 0 + 56331 TIP3 10689 TIP3 OH2 OT -0.834000 15.9994 0 + 56332 TIP3 10689 TIP3 H1 HT 0.417000 1.00800 0 + 56333 TIP3 10689 TIP3 H2 HT 0.417000 1.00800 0 + 56334 TIP3 10690 TIP3 OH2 OT -0.834000 15.9994 0 + 56335 TIP3 10690 TIP3 H1 HT 0.417000 1.00800 0 + 56336 TIP3 10690 TIP3 H2 HT 0.417000 1.00800 0 + 56337 TIP3 10691 TIP3 OH2 OT -0.834000 15.9994 0 + 56338 TIP3 10691 TIP3 H1 HT 0.417000 1.00800 0 + 56339 TIP3 10691 TIP3 H2 HT 0.417000 1.00800 0 + 56340 TIP3 10692 TIP3 OH2 OT -0.834000 15.9994 0 + 56341 TIP3 10692 TIP3 H1 HT 0.417000 1.00800 0 + 56342 TIP3 10692 TIP3 H2 HT 0.417000 1.00800 0 + 56343 TIP3 10693 TIP3 OH2 OT -0.834000 15.9994 0 + 56344 TIP3 10693 TIP3 H1 HT 0.417000 1.00800 0 + 56345 TIP3 10693 TIP3 H2 HT 0.417000 1.00800 0 + 56346 TIP3 10694 TIP3 OH2 OT -0.834000 15.9994 0 + 56347 TIP3 10694 TIP3 H1 HT 0.417000 1.00800 0 + 56348 TIP3 10694 TIP3 H2 HT 0.417000 1.00800 0 + 56349 TIP3 10695 TIP3 OH2 OT -0.834000 15.9994 0 + 56350 TIP3 10695 TIP3 H1 HT 0.417000 1.00800 0 + 56351 TIP3 10695 TIP3 H2 HT 0.417000 1.00800 0 + 56352 TIP3 10696 TIP3 OH2 OT -0.834000 15.9994 0 + 56353 TIP3 10696 TIP3 H1 HT 0.417000 1.00800 0 + 56354 TIP3 10696 TIP3 H2 HT 0.417000 1.00800 0 + 56355 TIP3 10697 TIP3 OH2 OT -0.834000 15.9994 0 + 56356 TIP3 10697 TIP3 H1 HT 0.417000 1.00800 0 + 56357 TIP3 10697 TIP3 H2 HT 0.417000 1.00800 0 + 56358 TIP3 10698 TIP3 OH2 OT -0.834000 15.9994 0 + 56359 TIP3 10698 TIP3 H1 HT 0.417000 1.00800 0 + 56360 TIP3 10698 TIP3 H2 HT 0.417000 1.00800 0 + 56361 TIP3 10699 TIP3 OH2 OT -0.834000 15.9994 0 + 56362 TIP3 10699 TIP3 H1 HT 0.417000 1.00800 0 + 56363 TIP3 10699 TIP3 H2 HT 0.417000 1.00800 0 + 56364 TIP3 10700 TIP3 OH2 OT -0.834000 15.9994 0 + 56365 TIP3 10700 TIP3 H1 HT 0.417000 1.00800 0 + 56366 TIP3 10700 TIP3 H2 HT 0.417000 1.00800 0 + 56367 TIP3 10701 TIP3 OH2 OT -0.834000 15.9994 0 + 56368 TIP3 10701 TIP3 H1 HT 0.417000 1.00800 0 + 56369 TIP3 10701 TIP3 H2 HT 0.417000 1.00800 0 + 56370 TIP3 10702 TIP3 OH2 OT -0.834000 15.9994 0 + 56371 TIP3 10702 TIP3 H1 HT 0.417000 1.00800 0 + 56372 TIP3 10702 TIP3 H2 HT 0.417000 1.00800 0 + 56373 TIP3 10703 TIP3 OH2 OT -0.834000 15.9994 0 + 56374 TIP3 10703 TIP3 H1 HT 0.417000 1.00800 0 + 56375 TIP3 10703 TIP3 H2 HT 0.417000 1.00800 0 + 56376 TIP3 10704 TIP3 OH2 OT -0.834000 15.9994 0 + 56377 TIP3 10704 TIP3 H1 HT 0.417000 1.00800 0 + 56378 TIP3 10704 TIP3 H2 HT 0.417000 1.00800 0 + 56379 TIP3 10705 TIP3 OH2 OT -0.834000 15.9994 0 + 56380 TIP3 10705 TIP3 H1 HT 0.417000 1.00800 0 + 56381 TIP3 10705 TIP3 H2 HT 0.417000 1.00800 0 + 56382 TIP3 10706 TIP3 OH2 OT -0.834000 15.9994 0 + 56383 TIP3 10706 TIP3 H1 HT 0.417000 1.00800 0 + 56384 TIP3 10706 TIP3 H2 HT 0.417000 1.00800 0 + 56385 TIP3 10707 TIP3 OH2 OT -0.834000 15.9994 0 + 56386 TIP3 10707 TIP3 H1 HT 0.417000 1.00800 0 + 56387 TIP3 10707 TIP3 H2 HT 0.417000 1.00800 0 + 56388 TIP3 10708 TIP3 OH2 OT -0.834000 15.9994 0 + 56389 TIP3 10708 TIP3 H1 HT 0.417000 1.00800 0 + 56390 TIP3 10708 TIP3 H2 HT 0.417000 1.00800 0 + 56391 TIP3 10709 TIP3 OH2 OT -0.834000 15.9994 0 + 56392 TIP3 10709 TIP3 H1 HT 0.417000 1.00800 0 + 56393 TIP3 10709 TIP3 H2 HT 0.417000 1.00800 0 + 56394 TIP3 10710 TIP3 OH2 OT -0.834000 15.9994 0 + 56395 TIP3 10710 TIP3 H1 HT 0.417000 1.00800 0 + 56396 TIP3 10710 TIP3 H2 HT 0.417000 1.00800 0 + 56397 TIP3 10711 TIP3 OH2 OT -0.834000 15.9994 0 + 56398 TIP3 10711 TIP3 H1 HT 0.417000 1.00800 0 + 56399 TIP3 10711 TIP3 H2 HT 0.417000 1.00800 0 + 56400 TIP3 10712 TIP3 OH2 OT -0.834000 15.9994 0 + 56401 TIP3 10712 TIP3 H1 HT 0.417000 1.00800 0 + 56402 TIP3 10712 TIP3 H2 HT 0.417000 1.00800 0 + 56403 TIP3 10713 TIP3 OH2 OT -0.834000 15.9994 0 + 56404 TIP3 10713 TIP3 H1 HT 0.417000 1.00800 0 + 56405 TIP3 10713 TIP3 H2 HT 0.417000 1.00800 0 + 56406 TIP3 10714 TIP3 OH2 OT -0.834000 15.9994 0 + 56407 TIP3 10714 TIP3 H1 HT 0.417000 1.00800 0 + 56408 TIP3 10714 TIP3 H2 HT 0.417000 1.00800 0 + 56409 TIP3 10715 TIP3 OH2 OT -0.834000 15.9994 0 + 56410 TIP3 10715 TIP3 H1 HT 0.417000 1.00800 0 + 56411 TIP3 10715 TIP3 H2 HT 0.417000 1.00800 0 + 56412 TIP3 10716 TIP3 OH2 OT -0.834000 15.9994 0 + 56413 TIP3 10716 TIP3 H1 HT 0.417000 1.00800 0 + 56414 TIP3 10716 TIP3 H2 HT 0.417000 1.00800 0 + 56415 TIP3 10717 TIP3 OH2 OT -0.834000 15.9994 0 + 56416 TIP3 10717 TIP3 H1 HT 0.417000 1.00800 0 + 56417 TIP3 10717 TIP3 H2 HT 0.417000 1.00800 0 + 56418 TIP3 10718 TIP3 OH2 OT -0.834000 15.9994 0 + 56419 TIP3 10718 TIP3 H1 HT 0.417000 1.00800 0 + 56420 TIP3 10718 TIP3 H2 HT 0.417000 1.00800 0 + 56421 TIP3 10719 TIP3 OH2 OT -0.834000 15.9994 0 + 56422 TIP3 10719 TIP3 H1 HT 0.417000 1.00800 0 + 56423 TIP3 10719 TIP3 H2 HT 0.417000 1.00800 0 + 56424 TIP3 10720 TIP3 OH2 OT -0.834000 15.9994 0 + 56425 TIP3 10720 TIP3 H1 HT 0.417000 1.00800 0 + 56426 TIP3 10720 TIP3 H2 HT 0.417000 1.00800 0 + 56427 TIP3 10721 TIP3 OH2 OT -0.834000 15.9994 0 + 56428 TIP3 10721 TIP3 H1 HT 0.417000 1.00800 0 + 56429 TIP3 10721 TIP3 H2 HT 0.417000 1.00800 0 + 56430 TIP3 10722 TIP3 OH2 OT -0.834000 15.9994 0 + 56431 TIP3 10722 TIP3 H1 HT 0.417000 1.00800 0 + 56432 TIP3 10722 TIP3 H2 HT 0.417000 1.00800 0 + 56433 TIP3 10723 TIP3 OH2 OT -0.834000 15.9994 0 + 56434 TIP3 10723 TIP3 H1 HT 0.417000 1.00800 0 + 56435 TIP3 10723 TIP3 H2 HT 0.417000 1.00800 0 + 56436 TIP3 10724 TIP3 OH2 OT -0.834000 15.9994 0 + 56437 TIP3 10724 TIP3 H1 HT 0.417000 1.00800 0 + 56438 TIP3 10724 TIP3 H2 HT 0.417000 1.00800 0 + 56439 TIP3 10725 TIP3 OH2 OT -0.834000 15.9994 0 + 56440 TIP3 10725 TIP3 H1 HT 0.417000 1.00800 0 + 56441 TIP3 10725 TIP3 H2 HT 0.417000 1.00800 0 + 56442 TIP3 10726 TIP3 OH2 OT -0.834000 15.9994 0 + 56443 TIP3 10726 TIP3 H1 HT 0.417000 1.00800 0 + 56444 TIP3 10726 TIP3 H2 HT 0.417000 1.00800 0 + 56445 TIP3 10727 TIP3 OH2 OT -0.834000 15.9994 0 + 56446 TIP3 10727 TIP3 H1 HT 0.417000 1.00800 0 + 56447 TIP3 10727 TIP3 H2 HT 0.417000 1.00800 0 + 56448 TIP3 10728 TIP3 OH2 OT -0.834000 15.9994 0 + 56449 TIP3 10728 TIP3 H1 HT 0.417000 1.00800 0 + 56450 TIP3 10728 TIP3 H2 HT 0.417000 1.00800 0 + 56451 TIP3 10729 TIP3 OH2 OT -0.834000 15.9994 0 + 56452 TIP3 10729 TIP3 H1 HT 0.417000 1.00800 0 + 56453 TIP3 10729 TIP3 H2 HT 0.417000 1.00800 0 + 56454 TIP3 10730 TIP3 OH2 OT -0.834000 15.9994 0 + 56455 TIP3 10730 TIP3 H1 HT 0.417000 1.00800 0 + 56456 TIP3 10730 TIP3 H2 HT 0.417000 1.00800 0 + 56457 TIP3 10731 TIP3 OH2 OT -0.834000 15.9994 0 + 56458 TIP3 10731 TIP3 H1 HT 0.417000 1.00800 0 + 56459 TIP3 10731 TIP3 H2 HT 0.417000 1.00800 0 + 56460 TIP3 10732 TIP3 OH2 OT -0.834000 15.9994 0 + 56461 TIP3 10732 TIP3 H1 HT 0.417000 1.00800 0 + 56462 TIP3 10732 TIP3 H2 HT 0.417000 1.00800 0 + 56463 TIP3 10733 TIP3 OH2 OT -0.834000 15.9994 0 + 56464 TIP3 10733 TIP3 H1 HT 0.417000 1.00800 0 + 56465 TIP3 10733 TIP3 H2 HT 0.417000 1.00800 0 + 56466 TIP3 10734 TIP3 OH2 OT -0.834000 15.9994 0 + 56467 TIP3 10734 TIP3 H1 HT 0.417000 1.00800 0 + 56468 TIP3 10734 TIP3 H2 HT 0.417000 1.00800 0 + 56469 TIP3 10735 TIP3 OH2 OT -0.834000 15.9994 0 + 56470 TIP3 10735 TIP3 H1 HT 0.417000 1.00800 0 + 56471 TIP3 10735 TIP3 H2 HT 0.417000 1.00800 0 + 56472 TIP3 10736 TIP3 OH2 OT -0.834000 15.9994 0 + 56473 TIP3 10736 TIP3 H1 HT 0.417000 1.00800 0 + 56474 TIP3 10736 TIP3 H2 HT 0.417000 1.00800 0 + 56475 TIP3 10737 TIP3 OH2 OT -0.834000 15.9994 0 + 56476 TIP3 10737 TIP3 H1 HT 0.417000 1.00800 0 + 56477 TIP3 10737 TIP3 H2 HT 0.417000 1.00800 0 + 56478 TIP3 10738 TIP3 OH2 OT -0.834000 15.9994 0 + 56479 TIP3 10738 TIP3 H1 HT 0.417000 1.00800 0 + 56480 TIP3 10738 TIP3 H2 HT 0.417000 1.00800 0 + 56481 TIP3 10739 TIP3 OH2 OT -0.834000 15.9994 0 + 56482 TIP3 10739 TIP3 H1 HT 0.417000 1.00800 0 + 56483 TIP3 10739 TIP3 H2 HT 0.417000 1.00800 0 + 56484 TIP3 10740 TIP3 OH2 OT -0.834000 15.9994 0 + 56485 TIP3 10740 TIP3 H1 HT 0.417000 1.00800 0 + 56486 TIP3 10740 TIP3 H2 HT 0.417000 1.00800 0 + 56487 TIP3 10741 TIP3 OH2 OT -0.834000 15.9994 0 + 56488 TIP3 10741 TIP3 H1 HT 0.417000 1.00800 0 + 56489 TIP3 10741 TIP3 H2 HT 0.417000 1.00800 0 + 56490 TIP3 10742 TIP3 OH2 OT -0.834000 15.9994 0 + 56491 TIP3 10742 TIP3 H1 HT 0.417000 1.00800 0 + 56492 TIP3 10742 TIP3 H2 HT 0.417000 1.00800 0 + 56493 TIP3 10743 TIP3 OH2 OT -0.834000 15.9994 0 + 56494 TIP3 10743 TIP3 H1 HT 0.417000 1.00800 0 + 56495 TIP3 10743 TIP3 H2 HT 0.417000 1.00800 0 + 56496 TIP3 10744 TIP3 OH2 OT -0.834000 15.9994 0 + 56497 TIP3 10744 TIP3 H1 HT 0.417000 1.00800 0 + 56498 TIP3 10744 TIP3 H2 HT 0.417000 1.00800 0 + 56499 TIP3 10745 TIP3 OH2 OT -0.834000 15.9994 0 + 56500 TIP3 10745 TIP3 H1 HT 0.417000 1.00800 0 + 56501 TIP3 10745 TIP3 H2 HT 0.417000 1.00800 0 + 56502 TIP3 10746 TIP3 OH2 OT -0.834000 15.9994 0 + 56503 TIP3 10746 TIP3 H1 HT 0.417000 1.00800 0 + 56504 TIP3 10746 TIP3 H2 HT 0.417000 1.00800 0 + 56505 TIP3 10747 TIP3 OH2 OT -0.834000 15.9994 0 + 56506 TIP3 10747 TIP3 H1 HT 0.417000 1.00800 0 + 56507 TIP3 10747 TIP3 H2 HT 0.417000 1.00800 0 + 56508 TIP3 10748 TIP3 OH2 OT -0.834000 15.9994 0 + 56509 TIP3 10748 TIP3 H1 HT 0.417000 1.00800 0 + 56510 TIP3 10748 TIP3 H2 HT 0.417000 1.00800 0 + 56511 TIP3 10749 TIP3 OH2 OT -0.834000 15.9994 0 + 56512 TIP3 10749 TIP3 H1 HT 0.417000 1.00800 0 + 56513 TIP3 10749 TIP3 H2 HT 0.417000 1.00800 0 + 56514 TIP3 10750 TIP3 OH2 OT -0.834000 15.9994 0 + 56515 TIP3 10750 TIP3 H1 HT 0.417000 1.00800 0 + 56516 TIP3 10750 TIP3 H2 HT 0.417000 1.00800 0 + 56517 TIP3 10751 TIP3 OH2 OT -0.834000 15.9994 0 + 56518 TIP3 10751 TIP3 H1 HT 0.417000 1.00800 0 + 56519 TIP3 10751 TIP3 H2 HT 0.417000 1.00800 0 + 56520 TIP3 10752 TIP3 OH2 OT -0.834000 15.9994 0 + 56521 TIP3 10752 TIP3 H1 HT 0.417000 1.00800 0 + 56522 TIP3 10752 TIP3 H2 HT 0.417000 1.00800 0 + 56523 TIP3 10753 TIP3 OH2 OT -0.834000 15.9994 0 + 56524 TIP3 10753 TIP3 H1 HT 0.417000 1.00800 0 + 56525 TIP3 10753 TIP3 H2 HT 0.417000 1.00800 0 + 56526 TIP3 10754 TIP3 OH2 OT -0.834000 15.9994 0 + 56527 TIP3 10754 TIP3 H1 HT 0.417000 1.00800 0 + 56528 TIP3 10754 TIP3 H2 HT 0.417000 1.00800 0 + 56529 TIP3 10755 TIP3 OH2 OT -0.834000 15.9994 0 + 56530 TIP3 10755 TIP3 H1 HT 0.417000 1.00800 0 + 56531 TIP3 10755 TIP3 H2 HT 0.417000 1.00800 0 + 56532 TIP3 10756 TIP3 OH2 OT -0.834000 15.9994 0 + 56533 TIP3 10756 TIP3 H1 HT 0.417000 1.00800 0 + 56534 TIP3 10756 TIP3 H2 HT 0.417000 1.00800 0 + 56535 TIP3 10757 TIP3 OH2 OT -0.834000 15.9994 0 + 56536 TIP3 10757 TIP3 H1 HT 0.417000 1.00800 0 + 56537 TIP3 10757 TIP3 H2 HT 0.417000 1.00800 0 + 56538 TIP3 10758 TIP3 OH2 OT -0.834000 15.9994 0 + 56539 TIP3 10758 TIP3 H1 HT 0.417000 1.00800 0 + 56540 TIP3 10758 TIP3 H2 HT 0.417000 1.00800 0 + 56541 TIP3 10759 TIP3 OH2 OT -0.834000 15.9994 0 + 56542 TIP3 10759 TIP3 H1 HT 0.417000 1.00800 0 + 56543 TIP3 10759 TIP3 H2 HT 0.417000 1.00800 0 + 56544 TIP3 10760 TIP3 OH2 OT -0.834000 15.9994 0 + 56545 TIP3 10760 TIP3 H1 HT 0.417000 1.00800 0 + 56546 TIP3 10760 TIP3 H2 HT 0.417000 1.00800 0 + 56547 TIP3 10761 TIP3 OH2 OT -0.834000 15.9994 0 + 56548 TIP3 10761 TIP3 H1 HT 0.417000 1.00800 0 + 56549 TIP3 10761 TIP3 H2 HT 0.417000 1.00800 0 + 56550 TIP3 10762 TIP3 OH2 OT -0.834000 15.9994 0 + 56551 TIP3 10762 TIP3 H1 HT 0.417000 1.00800 0 + 56552 TIP3 10762 TIP3 H2 HT 0.417000 1.00800 0 + 56553 TIP3 10763 TIP3 OH2 OT -0.834000 15.9994 0 + 56554 TIP3 10763 TIP3 H1 HT 0.417000 1.00800 0 + 56555 TIP3 10763 TIP3 H2 HT 0.417000 1.00800 0 + 56556 TIP3 10764 TIP3 OH2 OT -0.834000 15.9994 0 + 56557 TIP3 10764 TIP3 H1 HT 0.417000 1.00800 0 + 56558 TIP3 10764 TIP3 H2 HT 0.417000 1.00800 0 + 56559 TIP3 10765 TIP3 OH2 OT -0.834000 15.9994 0 + 56560 TIP3 10765 TIP3 H1 HT 0.417000 1.00800 0 + 56561 TIP3 10765 TIP3 H2 HT 0.417000 1.00800 0 + 56562 TIP3 10766 TIP3 OH2 OT -0.834000 15.9994 0 + 56563 TIP3 10766 TIP3 H1 HT 0.417000 1.00800 0 + 56564 TIP3 10766 TIP3 H2 HT 0.417000 1.00800 0 + 56565 TIP3 10767 TIP3 OH2 OT -0.834000 15.9994 0 + 56566 TIP3 10767 TIP3 H1 HT 0.417000 1.00800 0 + 56567 TIP3 10767 TIP3 H2 HT 0.417000 1.00800 0 + 56568 TIP3 10768 TIP3 OH2 OT -0.834000 15.9994 0 + 56569 TIP3 10768 TIP3 H1 HT 0.417000 1.00800 0 + 56570 TIP3 10768 TIP3 H2 HT 0.417000 1.00800 0 + 56571 TIP3 10769 TIP3 OH2 OT -0.834000 15.9994 0 + 56572 TIP3 10769 TIP3 H1 HT 0.417000 1.00800 0 + 56573 TIP3 10769 TIP3 H2 HT 0.417000 1.00800 0 + 56574 TIP3 10770 TIP3 OH2 OT -0.834000 15.9994 0 + 56575 TIP3 10770 TIP3 H1 HT 0.417000 1.00800 0 + 56576 TIP3 10770 TIP3 H2 HT 0.417000 1.00800 0 + 56577 TIP3 10771 TIP3 OH2 OT -0.834000 15.9994 0 + 56578 TIP3 10771 TIP3 H1 HT 0.417000 1.00800 0 + 56579 TIP3 10771 TIP3 H2 HT 0.417000 1.00800 0 + 56580 TIP3 10772 TIP3 OH2 OT -0.834000 15.9994 0 + 56581 TIP3 10772 TIP3 H1 HT 0.417000 1.00800 0 + 56582 TIP3 10772 TIP3 H2 HT 0.417000 1.00800 0 + 56583 TIP3 10773 TIP3 OH2 OT -0.834000 15.9994 0 + 56584 TIP3 10773 TIP3 H1 HT 0.417000 1.00800 0 + 56585 TIP3 10773 TIP3 H2 HT 0.417000 1.00800 0 + 56586 TIP3 10774 TIP3 OH2 OT -0.834000 15.9994 0 + 56587 TIP3 10774 TIP3 H1 HT 0.417000 1.00800 0 + 56588 TIP3 10774 TIP3 H2 HT 0.417000 1.00800 0 + 56589 TIP3 10775 TIP3 OH2 OT -0.834000 15.9994 0 + 56590 TIP3 10775 TIP3 H1 HT 0.417000 1.00800 0 + 56591 TIP3 10775 TIP3 H2 HT 0.417000 1.00800 0 + 56592 TIP3 10776 TIP3 OH2 OT -0.834000 15.9994 0 + 56593 TIP3 10776 TIP3 H1 HT 0.417000 1.00800 0 + 56594 TIP3 10776 TIP3 H2 HT 0.417000 1.00800 0 + 56595 TIP3 10777 TIP3 OH2 OT -0.834000 15.9994 0 + 56596 TIP3 10777 TIP3 H1 HT 0.417000 1.00800 0 + 56597 TIP3 10777 TIP3 H2 HT 0.417000 1.00800 0 + 56598 TIP3 10778 TIP3 OH2 OT -0.834000 15.9994 0 + 56599 TIP3 10778 TIP3 H1 HT 0.417000 1.00800 0 + 56600 TIP3 10778 TIP3 H2 HT 0.417000 1.00800 0 + 56601 TIP3 10779 TIP3 OH2 OT -0.834000 15.9994 0 + 56602 TIP3 10779 TIP3 H1 HT 0.417000 1.00800 0 + 56603 TIP3 10779 TIP3 H2 HT 0.417000 1.00800 0 + 56604 TIP3 10780 TIP3 OH2 OT -0.834000 15.9994 0 + 56605 TIP3 10780 TIP3 H1 HT 0.417000 1.00800 0 + 56606 TIP3 10780 TIP3 H2 HT 0.417000 1.00800 0 + 56607 TIP3 10781 TIP3 OH2 OT -0.834000 15.9994 0 + 56608 TIP3 10781 TIP3 H1 HT 0.417000 1.00800 0 + 56609 TIP3 10781 TIP3 H2 HT 0.417000 1.00800 0 + 56610 TIP3 10782 TIP3 OH2 OT -0.834000 15.9994 0 + 56611 TIP3 10782 TIP3 H1 HT 0.417000 1.00800 0 + 56612 TIP3 10782 TIP3 H2 HT 0.417000 1.00800 0 + 56613 TIP3 10783 TIP3 OH2 OT -0.834000 15.9994 0 + 56614 TIP3 10783 TIP3 H1 HT 0.417000 1.00800 0 + 56615 TIP3 10783 TIP3 H2 HT 0.417000 1.00800 0 + 56616 TIP3 10784 TIP3 OH2 OT -0.834000 15.9994 0 + 56617 TIP3 10784 TIP3 H1 HT 0.417000 1.00800 0 + 56618 TIP3 10784 TIP3 H2 HT 0.417000 1.00800 0 + 56619 TIP3 10785 TIP3 OH2 OT -0.834000 15.9994 0 + 56620 TIP3 10785 TIP3 H1 HT 0.417000 1.00800 0 + 56621 TIP3 10785 TIP3 H2 HT 0.417000 1.00800 0 + 56622 TIP3 10786 TIP3 OH2 OT -0.834000 15.9994 0 + 56623 TIP3 10786 TIP3 H1 HT 0.417000 1.00800 0 + 56624 TIP3 10786 TIP3 H2 HT 0.417000 1.00800 0 + 56625 TIP3 10787 TIP3 OH2 OT -0.834000 15.9994 0 + 56626 TIP3 10787 TIP3 H1 HT 0.417000 1.00800 0 + 56627 TIP3 10787 TIP3 H2 HT 0.417000 1.00800 0 + 56628 TIP3 10788 TIP3 OH2 OT -0.834000 15.9994 0 + 56629 TIP3 10788 TIP3 H1 HT 0.417000 1.00800 0 + 56630 TIP3 10788 TIP3 H2 HT 0.417000 1.00800 0 + 56631 TIP3 10789 TIP3 OH2 OT -0.834000 15.9994 0 + 56632 TIP3 10789 TIP3 H1 HT 0.417000 1.00800 0 + 56633 TIP3 10789 TIP3 H2 HT 0.417000 1.00800 0 + 56634 TIP3 10790 TIP3 OH2 OT -0.834000 15.9994 0 + 56635 TIP3 10790 TIP3 H1 HT 0.417000 1.00800 0 + 56636 TIP3 10790 TIP3 H2 HT 0.417000 1.00800 0 + 56637 TIP3 10791 TIP3 OH2 OT -0.834000 15.9994 0 + 56638 TIP3 10791 TIP3 H1 HT 0.417000 1.00800 0 + 56639 TIP3 10791 TIP3 H2 HT 0.417000 1.00800 0 + 56640 TIP3 10792 TIP3 OH2 OT -0.834000 15.9994 0 + 56641 TIP3 10792 TIP3 H1 HT 0.417000 1.00800 0 + 56642 TIP3 10792 TIP3 H2 HT 0.417000 1.00800 0 + 56643 TIP3 10793 TIP3 OH2 OT -0.834000 15.9994 0 + 56644 TIP3 10793 TIP3 H1 HT 0.417000 1.00800 0 + 56645 TIP3 10793 TIP3 H2 HT 0.417000 1.00800 0 + 56646 TIP3 10794 TIP3 OH2 OT -0.834000 15.9994 0 + 56647 TIP3 10794 TIP3 H1 HT 0.417000 1.00800 0 + 56648 TIP3 10794 TIP3 H2 HT 0.417000 1.00800 0 + 56649 TIP3 10795 TIP3 OH2 OT -0.834000 15.9994 0 + 56650 TIP3 10795 TIP3 H1 HT 0.417000 1.00800 0 + 56651 TIP3 10795 TIP3 H2 HT 0.417000 1.00800 0 + 56652 TIP3 10796 TIP3 OH2 OT -0.834000 15.9994 0 + 56653 TIP3 10796 TIP3 H1 HT 0.417000 1.00800 0 + 56654 TIP3 10796 TIP3 H2 HT 0.417000 1.00800 0 + 56655 TIP3 10797 TIP3 OH2 OT -0.834000 15.9994 0 + 56656 TIP3 10797 TIP3 H1 HT 0.417000 1.00800 0 + 56657 TIP3 10797 TIP3 H2 HT 0.417000 1.00800 0 + 56658 TIP3 10798 TIP3 OH2 OT -0.834000 15.9994 0 + 56659 TIP3 10798 TIP3 H1 HT 0.417000 1.00800 0 + 56660 TIP3 10798 TIP3 H2 HT 0.417000 1.00800 0 + 56661 TIP3 10799 TIP3 OH2 OT -0.834000 15.9994 0 + 56662 TIP3 10799 TIP3 H1 HT 0.417000 1.00800 0 + 56663 TIP3 10799 TIP3 H2 HT 0.417000 1.00800 0 + 56664 TIP3 10800 TIP3 OH2 OT -0.834000 15.9994 0 + 56665 TIP3 10800 TIP3 H1 HT 0.417000 1.00800 0 + 56666 TIP3 10800 TIP3 H2 HT 0.417000 1.00800 0 + 56667 TIP3 10801 TIP3 OH2 OT -0.834000 15.9994 0 + 56668 TIP3 10801 TIP3 H1 HT 0.417000 1.00800 0 + 56669 TIP3 10801 TIP3 H2 HT 0.417000 1.00800 0 + 56670 TIP3 10802 TIP3 OH2 OT -0.834000 15.9994 0 + 56671 TIP3 10802 TIP3 H1 HT 0.417000 1.00800 0 + 56672 TIP3 10802 TIP3 H2 HT 0.417000 1.00800 0 + 56673 TIP3 10803 TIP3 OH2 OT -0.834000 15.9994 0 + 56674 TIP3 10803 TIP3 H1 HT 0.417000 1.00800 0 + 56675 TIP3 10803 TIP3 H2 HT 0.417000 1.00800 0 + 56676 TIP3 10804 TIP3 OH2 OT -0.834000 15.9994 0 + 56677 TIP3 10804 TIP3 H1 HT 0.417000 1.00800 0 + 56678 TIP3 10804 TIP3 H2 HT 0.417000 1.00800 0 + 56679 TIP3 10805 TIP3 OH2 OT -0.834000 15.9994 0 + 56680 TIP3 10805 TIP3 H1 HT 0.417000 1.00800 0 + 56681 TIP3 10805 TIP3 H2 HT 0.417000 1.00800 0 + 56682 TIP3 10806 TIP3 OH2 OT -0.834000 15.9994 0 + 56683 TIP3 10806 TIP3 H1 HT 0.417000 1.00800 0 + 56684 TIP3 10806 TIP3 H2 HT 0.417000 1.00800 0 + 56685 TIP3 10807 TIP3 OH2 OT -0.834000 15.9994 0 + 56686 TIP3 10807 TIP3 H1 HT 0.417000 1.00800 0 + 56687 TIP3 10807 TIP3 H2 HT 0.417000 1.00800 0 + 56688 TIP3 10808 TIP3 OH2 OT -0.834000 15.9994 0 + 56689 TIP3 10808 TIP3 H1 HT 0.417000 1.00800 0 + 56690 TIP3 10808 TIP3 H2 HT 0.417000 1.00800 0 + 56691 TIP3 10809 TIP3 OH2 OT -0.834000 15.9994 0 + 56692 TIP3 10809 TIP3 H1 HT 0.417000 1.00800 0 + 56693 TIP3 10809 TIP3 H2 HT 0.417000 1.00800 0 + 56694 TIP3 10810 TIP3 OH2 OT -0.834000 15.9994 0 + 56695 TIP3 10810 TIP3 H1 HT 0.417000 1.00800 0 + 56696 TIP3 10810 TIP3 H2 HT 0.417000 1.00800 0 + 56697 TIP3 10811 TIP3 OH2 OT -0.834000 15.9994 0 + 56698 TIP3 10811 TIP3 H1 HT 0.417000 1.00800 0 + 56699 TIP3 10811 TIP3 H2 HT 0.417000 1.00800 0 + 56700 TIP3 10812 TIP3 OH2 OT -0.834000 15.9994 0 + 56701 TIP3 10812 TIP3 H1 HT 0.417000 1.00800 0 + 56702 TIP3 10812 TIP3 H2 HT 0.417000 1.00800 0 + 56703 TIP3 10813 TIP3 OH2 OT -0.834000 15.9994 0 + 56704 TIP3 10813 TIP3 H1 HT 0.417000 1.00800 0 + 56705 TIP3 10813 TIP3 H2 HT 0.417000 1.00800 0 + 56706 TIP3 10814 TIP3 OH2 OT -0.834000 15.9994 0 + 56707 TIP3 10814 TIP3 H1 HT 0.417000 1.00800 0 + 56708 TIP3 10814 TIP3 H2 HT 0.417000 1.00800 0 + 56709 TIP3 10815 TIP3 OH2 OT -0.834000 15.9994 0 + 56710 TIP3 10815 TIP3 H1 HT 0.417000 1.00800 0 + 56711 TIP3 10815 TIP3 H2 HT 0.417000 1.00800 0 + 56712 TIP3 10816 TIP3 OH2 OT -0.834000 15.9994 0 + 56713 TIP3 10816 TIP3 H1 HT 0.417000 1.00800 0 + 56714 TIP3 10816 TIP3 H2 HT 0.417000 1.00800 0 + 56715 TIP3 10817 TIP3 OH2 OT -0.834000 15.9994 0 + 56716 TIP3 10817 TIP3 H1 HT 0.417000 1.00800 0 + 56717 TIP3 10817 TIP3 H2 HT 0.417000 1.00800 0 + 56718 TIP3 10818 TIP3 OH2 OT -0.834000 15.9994 0 + 56719 TIP3 10818 TIP3 H1 HT 0.417000 1.00800 0 + 56720 TIP3 10818 TIP3 H2 HT 0.417000 1.00800 0 + 56721 TIP3 10819 TIP3 OH2 OT -0.834000 15.9994 0 + 56722 TIP3 10819 TIP3 H1 HT 0.417000 1.00800 0 + 56723 TIP3 10819 TIP3 H2 HT 0.417000 1.00800 0 + 56724 TIP3 10820 TIP3 OH2 OT -0.834000 15.9994 0 + 56725 TIP3 10820 TIP3 H1 HT 0.417000 1.00800 0 + 56726 TIP3 10820 TIP3 H2 HT 0.417000 1.00800 0 + 56727 TIP3 10821 TIP3 OH2 OT -0.834000 15.9994 0 + 56728 TIP3 10821 TIP3 H1 HT 0.417000 1.00800 0 + 56729 TIP3 10821 TIP3 H2 HT 0.417000 1.00800 0 + 56730 TIP3 10822 TIP3 OH2 OT -0.834000 15.9994 0 + 56731 TIP3 10822 TIP3 H1 HT 0.417000 1.00800 0 + 56732 TIP3 10822 TIP3 H2 HT 0.417000 1.00800 0 + 56733 TIP3 10823 TIP3 OH2 OT -0.834000 15.9994 0 + 56734 TIP3 10823 TIP3 H1 HT 0.417000 1.00800 0 + 56735 TIP3 10823 TIP3 H2 HT 0.417000 1.00800 0 + 56736 TIP3 10824 TIP3 OH2 OT -0.834000 15.9994 0 + 56737 TIP3 10824 TIP3 H1 HT 0.417000 1.00800 0 + 56738 TIP3 10824 TIP3 H2 HT 0.417000 1.00800 0 + 56739 TIP3 10825 TIP3 OH2 OT -0.834000 15.9994 0 + 56740 TIP3 10825 TIP3 H1 HT 0.417000 1.00800 0 + 56741 TIP3 10825 TIP3 H2 HT 0.417000 1.00800 0 + 56742 TIP3 10826 TIP3 OH2 OT -0.834000 15.9994 0 + 56743 TIP3 10826 TIP3 H1 HT 0.417000 1.00800 0 + 56744 TIP3 10826 TIP3 H2 HT 0.417000 1.00800 0 + 56745 TIP3 10827 TIP3 OH2 OT -0.834000 15.9994 0 + 56746 TIP3 10827 TIP3 H1 HT 0.417000 1.00800 0 + 56747 TIP3 10827 TIP3 H2 HT 0.417000 1.00800 0 + 56748 TIP3 10828 TIP3 OH2 OT -0.834000 15.9994 0 + 56749 TIP3 10828 TIP3 H1 HT 0.417000 1.00800 0 + 56750 TIP3 10828 TIP3 H2 HT 0.417000 1.00800 0 + 56751 TIP3 10829 TIP3 OH2 OT -0.834000 15.9994 0 + 56752 TIP3 10829 TIP3 H1 HT 0.417000 1.00800 0 + 56753 TIP3 10829 TIP3 H2 HT 0.417000 1.00800 0 + 56754 TIP3 10830 TIP3 OH2 OT -0.834000 15.9994 0 + 56755 TIP3 10830 TIP3 H1 HT 0.417000 1.00800 0 + 56756 TIP3 10830 TIP3 H2 HT 0.417000 1.00800 0 + 56757 TIP3 10831 TIP3 OH2 OT -0.834000 15.9994 0 + 56758 TIP3 10831 TIP3 H1 HT 0.417000 1.00800 0 + 56759 TIP3 10831 TIP3 H2 HT 0.417000 1.00800 0 + 56760 TIP3 10832 TIP3 OH2 OT -0.834000 15.9994 0 + 56761 TIP3 10832 TIP3 H1 HT 0.417000 1.00800 0 + 56762 TIP3 10832 TIP3 H2 HT 0.417000 1.00800 0 + 56763 TIP3 10833 TIP3 OH2 OT -0.834000 15.9994 0 + 56764 TIP3 10833 TIP3 H1 HT 0.417000 1.00800 0 + 56765 TIP3 10833 TIP3 H2 HT 0.417000 1.00800 0 + 56766 TIP3 10834 TIP3 OH2 OT -0.834000 15.9994 0 + 56767 TIP3 10834 TIP3 H1 HT 0.417000 1.00800 0 + 56768 TIP3 10834 TIP3 H2 HT 0.417000 1.00800 0 + 56769 TIP3 10835 TIP3 OH2 OT -0.834000 15.9994 0 + 56770 TIP3 10835 TIP3 H1 HT 0.417000 1.00800 0 + 56771 TIP3 10835 TIP3 H2 HT 0.417000 1.00800 0 + 56772 TIP3 10836 TIP3 OH2 OT -0.834000 15.9994 0 + 56773 TIP3 10836 TIP3 H1 HT 0.417000 1.00800 0 + 56774 TIP3 10836 TIP3 H2 HT 0.417000 1.00800 0 + 56775 TIP3 10837 TIP3 OH2 OT -0.834000 15.9994 0 + 56776 TIP3 10837 TIP3 H1 HT 0.417000 1.00800 0 + 56777 TIP3 10837 TIP3 H2 HT 0.417000 1.00800 0 + 56778 TIP3 10838 TIP3 OH2 OT -0.834000 15.9994 0 + 56779 TIP3 10838 TIP3 H1 HT 0.417000 1.00800 0 + 56780 TIP3 10838 TIP3 H2 HT 0.417000 1.00800 0 + 56781 TIP3 10839 TIP3 OH2 OT -0.834000 15.9994 0 + 56782 TIP3 10839 TIP3 H1 HT 0.417000 1.00800 0 + 56783 TIP3 10839 TIP3 H2 HT 0.417000 1.00800 0 + 56784 TIP3 10840 TIP3 OH2 OT -0.834000 15.9994 0 + 56785 TIP3 10840 TIP3 H1 HT 0.417000 1.00800 0 + 56786 TIP3 10840 TIP3 H2 HT 0.417000 1.00800 0 + 56787 TIP3 10841 TIP3 OH2 OT -0.834000 15.9994 0 + 56788 TIP3 10841 TIP3 H1 HT 0.417000 1.00800 0 + 56789 TIP3 10841 TIP3 H2 HT 0.417000 1.00800 0 + 56790 TIP3 10842 TIP3 OH2 OT -0.834000 15.9994 0 + 56791 TIP3 10842 TIP3 H1 HT 0.417000 1.00800 0 + 56792 TIP3 10842 TIP3 H2 HT 0.417000 1.00800 0 + 56793 TIP3 10843 TIP3 OH2 OT -0.834000 15.9994 0 + 56794 TIP3 10843 TIP3 H1 HT 0.417000 1.00800 0 + 56795 TIP3 10843 TIP3 H2 HT 0.417000 1.00800 0 + 56796 TIP3 10844 TIP3 OH2 OT -0.834000 15.9994 0 + 56797 TIP3 10844 TIP3 H1 HT 0.417000 1.00800 0 + 56798 TIP3 10844 TIP3 H2 HT 0.417000 1.00800 0 + 56799 TIP3 10845 TIP3 OH2 OT -0.834000 15.9994 0 + 56800 TIP3 10845 TIP3 H1 HT 0.417000 1.00800 0 + 56801 TIP3 10845 TIP3 H2 HT 0.417000 1.00800 0 + 56802 TIP3 10846 TIP3 OH2 OT -0.834000 15.9994 0 + 56803 TIP3 10846 TIP3 H1 HT 0.417000 1.00800 0 + 56804 TIP3 10846 TIP3 H2 HT 0.417000 1.00800 0 + 56805 TIP3 10847 TIP3 OH2 OT -0.834000 15.9994 0 + 56806 TIP3 10847 TIP3 H1 HT 0.417000 1.00800 0 + 56807 TIP3 10847 TIP3 H2 HT 0.417000 1.00800 0 + 56808 TIP3 10848 TIP3 OH2 OT -0.834000 15.9994 0 + 56809 TIP3 10848 TIP3 H1 HT 0.417000 1.00800 0 + 56810 TIP3 10848 TIP3 H2 HT 0.417000 1.00800 0 + 56811 TIP3 10849 TIP3 OH2 OT -0.834000 15.9994 0 + 56812 TIP3 10849 TIP3 H1 HT 0.417000 1.00800 0 + 56813 TIP3 10849 TIP3 H2 HT 0.417000 1.00800 0 + 56814 TIP3 10850 TIP3 OH2 OT -0.834000 15.9994 0 + 56815 TIP3 10850 TIP3 H1 HT 0.417000 1.00800 0 + 56816 TIP3 10850 TIP3 H2 HT 0.417000 1.00800 0 + 56817 TIP3 10851 TIP3 OH2 OT -0.834000 15.9994 0 + 56818 TIP3 10851 TIP3 H1 HT 0.417000 1.00800 0 + 56819 TIP3 10851 TIP3 H2 HT 0.417000 1.00800 0 + 56820 TIP3 10852 TIP3 OH2 OT -0.834000 15.9994 0 + 56821 TIP3 10852 TIP3 H1 HT 0.417000 1.00800 0 + 56822 TIP3 10852 TIP3 H2 HT 0.417000 1.00800 0 + 56823 TIP3 10853 TIP3 OH2 OT -0.834000 15.9994 0 + 56824 TIP3 10853 TIP3 H1 HT 0.417000 1.00800 0 + 56825 TIP3 10853 TIP3 H2 HT 0.417000 1.00800 0 + 56826 TIP3 10854 TIP3 OH2 OT -0.834000 15.9994 0 + 56827 TIP3 10854 TIP3 H1 HT 0.417000 1.00800 0 + 56828 TIP3 10854 TIP3 H2 HT 0.417000 1.00800 0 + 56829 TIP3 10855 TIP3 OH2 OT -0.834000 15.9994 0 + 56830 TIP3 10855 TIP3 H1 HT 0.417000 1.00800 0 + 56831 TIP3 10855 TIP3 H2 HT 0.417000 1.00800 0 + 56832 TIP3 10856 TIP3 OH2 OT -0.834000 15.9994 0 + 56833 TIP3 10856 TIP3 H1 HT 0.417000 1.00800 0 + 56834 TIP3 10856 TIP3 H2 HT 0.417000 1.00800 0 + 56835 TIP3 10857 TIP3 OH2 OT -0.834000 15.9994 0 + 56836 TIP3 10857 TIP3 H1 HT 0.417000 1.00800 0 + 56837 TIP3 10857 TIP3 H2 HT 0.417000 1.00800 0 + 56838 TIP3 10858 TIP3 OH2 OT -0.834000 15.9994 0 + 56839 TIP3 10858 TIP3 H1 HT 0.417000 1.00800 0 + 56840 TIP3 10858 TIP3 H2 HT 0.417000 1.00800 0 + 56841 TIP3 10859 TIP3 OH2 OT -0.834000 15.9994 0 + 56842 TIP3 10859 TIP3 H1 HT 0.417000 1.00800 0 + 56843 TIP3 10859 TIP3 H2 HT 0.417000 1.00800 0 + 56844 TIP3 10860 TIP3 OH2 OT -0.834000 15.9994 0 + 56845 TIP3 10860 TIP3 H1 HT 0.417000 1.00800 0 + 56846 TIP3 10860 TIP3 H2 HT 0.417000 1.00800 0 + 56847 TIP3 10861 TIP3 OH2 OT -0.834000 15.9994 0 + 56848 TIP3 10861 TIP3 H1 HT 0.417000 1.00800 0 + 56849 TIP3 10861 TIP3 H2 HT 0.417000 1.00800 0 + 56850 TIP3 10862 TIP3 OH2 OT -0.834000 15.9994 0 + 56851 TIP3 10862 TIP3 H1 HT 0.417000 1.00800 0 + 56852 TIP3 10862 TIP3 H2 HT 0.417000 1.00800 0 + 56853 TIP3 10863 TIP3 OH2 OT -0.834000 15.9994 0 + 56854 TIP3 10863 TIP3 H1 HT 0.417000 1.00800 0 + 56855 TIP3 10863 TIP3 H2 HT 0.417000 1.00800 0 + 56856 TIP3 10864 TIP3 OH2 OT -0.834000 15.9994 0 + 56857 TIP3 10864 TIP3 H1 HT 0.417000 1.00800 0 + 56858 TIP3 10864 TIP3 H2 HT 0.417000 1.00800 0 + 56859 TIP3 10865 TIP3 OH2 OT -0.834000 15.9994 0 + 56860 TIP3 10865 TIP3 H1 HT 0.417000 1.00800 0 + 56861 TIP3 10865 TIP3 H2 HT 0.417000 1.00800 0 + 56862 TIP3 10866 TIP3 OH2 OT -0.834000 15.9994 0 + 56863 TIP3 10866 TIP3 H1 HT 0.417000 1.00800 0 + 56864 TIP3 10866 TIP3 H2 HT 0.417000 1.00800 0 + 56865 TIP3 10867 TIP3 OH2 OT -0.834000 15.9994 0 + 56866 TIP3 10867 TIP3 H1 HT 0.417000 1.00800 0 + 56867 TIP3 10867 TIP3 H2 HT 0.417000 1.00800 0 + 56868 TIP3 10868 TIP3 OH2 OT -0.834000 15.9994 0 + 56869 TIP3 10868 TIP3 H1 HT 0.417000 1.00800 0 + 56870 TIP3 10868 TIP3 H2 HT 0.417000 1.00800 0 + 56871 TIP3 10869 TIP3 OH2 OT -0.834000 15.9994 0 + 56872 TIP3 10869 TIP3 H1 HT 0.417000 1.00800 0 + 56873 TIP3 10869 TIP3 H2 HT 0.417000 1.00800 0 + 56874 TIP3 10870 TIP3 OH2 OT -0.834000 15.9994 0 + 56875 TIP3 10870 TIP3 H1 HT 0.417000 1.00800 0 + 56876 TIP3 10870 TIP3 H2 HT 0.417000 1.00800 0 + 56877 TIP3 10871 TIP3 OH2 OT -0.834000 15.9994 0 + 56878 TIP3 10871 TIP3 H1 HT 0.417000 1.00800 0 + 56879 TIP3 10871 TIP3 H2 HT 0.417000 1.00800 0 + 56880 TIP3 10872 TIP3 OH2 OT -0.834000 15.9994 0 + 56881 TIP3 10872 TIP3 H1 HT 0.417000 1.00800 0 + 56882 TIP3 10872 TIP3 H2 HT 0.417000 1.00800 0 + 56883 TIP3 10873 TIP3 OH2 OT -0.834000 15.9994 0 + 56884 TIP3 10873 TIP3 H1 HT 0.417000 1.00800 0 + 56885 TIP3 10873 TIP3 H2 HT 0.417000 1.00800 0 + 56886 TIP3 10874 TIP3 OH2 OT -0.834000 15.9994 0 + 56887 TIP3 10874 TIP3 H1 HT 0.417000 1.00800 0 + 56888 TIP3 10874 TIP3 H2 HT 0.417000 1.00800 0 + 56889 TIP3 10875 TIP3 OH2 OT -0.834000 15.9994 0 + 56890 TIP3 10875 TIP3 H1 HT 0.417000 1.00800 0 + 56891 TIP3 10875 TIP3 H2 HT 0.417000 1.00800 0 + 56892 TIP3 10876 TIP3 OH2 OT -0.834000 15.9994 0 + 56893 TIP3 10876 TIP3 H1 HT 0.417000 1.00800 0 + 56894 TIP3 10876 TIP3 H2 HT 0.417000 1.00800 0 + 56895 TIP3 10877 TIP3 OH2 OT -0.834000 15.9994 0 + 56896 TIP3 10877 TIP3 H1 HT 0.417000 1.00800 0 + 56897 TIP3 10877 TIP3 H2 HT 0.417000 1.00800 0 + 56898 TIP3 10878 TIP3 OH2 OT -0.834000 15.9994 0 + 56899 TIP3 10878 TIP3 H1 HT 0.417000 1.00800 0 + 56900 TIP3 10878 TIP3 H2 HT 0.417000 1.00800 0 + 56901 TIP3 10879 TIP3 OH2 OT -0.834000 15.9994 0 + 56902 TIP3 10879 TIP3 H1 HT 0.417000 1.00800 0 + 56903 TIP3 10879 TIP3 H2 HT 0.417000 1.00800 0 + 56904 TIP3 10880 TIP3 OH2 OT -0.834000 15.9994 0 + 56905 TIP3 10880 TIP3 H1 HT 0.417000 1.00800 0 + 56906 TIP3 10880 TIP3 H2 HT 0.417000 1.00800 0 + 56907 TIP3 10881 TIP3 OH2 OT -0.834000 15.9994 0 + 56908 TIP3 10881 TIP3 H1 HT 0.417000 1.00800 0 + 56909 TIP3 10881 TIP3 H2 HT 0.417000 1.00800 0 + 56910 TIP3 10882 TIP3 OH2 OT -0.834000 15.9994 0 + 56911 TIP3 10882 TIP3 H1 HT 0.417000 1.00800 0 + 56912 TIP3 10882 TIP3 H2 HT 0.417000 1.00800 0 + 56913 TIP3 10883 TIP3 OH2 OT -0.834000 15.9994 0 + 56914 TIP3 10883 TIP3 H1 HT 0.417000 1.00800 0 + 56915 TIP3 10883 TIP3 H2 HT 0.417000 1.00800 0 + 56916 TIP3 10884 TIP3 OH2 OT -0.834000 15.9994 0 + 56917 TIP3 10884 TIP3 H1 HT 0.417000 1.00800 0 + 56918 TIP3 10884 TIP3 H2 HT 0.417000 1.00800 0 + 56919 TIP3 10885 TIP3 OH2 OT -0.834000 15.9994 0 + 56920 TIP3 10885 TIP3 H1 HT 0.417000 1.00800 0 + 56921 TIP3 10885 TIP3 H2 HT 0.417000 1.00800 0 + 56922 TIP3 10886 TIP3 OH2 OT -0.834000 15.9994 0 + 56923 TIP3 10886 TIP3 H1 HT 0.417000 1.00800 0 + 56924 TIP3 10886 TIP3 H2 HT 0.417000 1.00800 0 + 56925 TIP3 10887 TIP3 OH2 OT -0.834000 15.9994 0 + 56926 TIP3 10887 TIP3 H1 HT 0.417000 1.00800 0 + 56927 TIP3 10887 TIP3 H2 HT 0.417000 1.00800 0 + 56928 TIP3 10888 TIP3 OH2 OT -0.834000 15.9994 0 + 56929 TIP3 10888 TIP3 H1 HT 0.417000 1.00800 0 + 56930 TIP3 10888 TIP3 H2 HT 0.417000 1.00800 0 + 56931 TIP3 10889 TIP3 OH2 OT -0.834000 15.9994 0 + 56932 TIP3 10889 TIP3 H1 HT 0.417000 1.00800 0 + 56933 TIP3 10889 TIP3 H2 HT 0.417000 1.00800 0 + 56934 TIP3 10890 TIP3 OH2 OT -0.834000 15.9994 0 + 56935 TIP3 10890 TIP3 H1 HT 0.417000 1.00800 0 + 56936 TIP3 10890 TIP3 H2 HT 0.417000 1.00800 0 + 56937 TIP3 10891 TIP3 OH2 OT -0.834000 15.9994 0 + 56938 TIP3 10891 TIP3 H1 HT 0.417000 1.00800 0 + 56939 TIP3 10891 TIP3 H2 HT 0.417000 1.00800 0 + 56940 TIP3 10892 TIP3 OH2 OT -0.834000 15.9994 0 + 56941 TIP3 10892 TIP3 H1 HT 0.417000 1.00800 0 + 56942 TIP3 10892 TIP3 H2 HT 0.417000 1.00800 0 + 56943 TIP3 10893 TIP3 OH2 OT -0.834000 15.9994 0 + 56944 TIP3 10893 TIP3 H1 HT 0.417000 1.00800 0 + 56945 TIP3 10893 TIP3 H2 HT 0.417000 1.00800 0 + 56946 TIP3 10894 TIP3 OH2 OT -0.834000 15.9994 0 + 56947 TIP3 10894 TIP3 H1 HT 0.417000 1.00800 0 + 56948 TIP3 10894 TIP3 H2 HT 0.417000 1.00800 0 + 56949 TIP3 10895 TIP3 OH2 OT -0.834000 15.9994 0 + 56950 TIP3 10895 TIP3 H1 HT 0.417000 1.00800 0 + 56951 TIP3 10895 TIP3 H2 HT 0.417000 1.00800 0 + 56952 TIP3 10896 TIP3 OH2 OT -0.834000 15.9994 0 + 56953 TIP3 10896 TIP3 H1 HT 0.417000 1.00800 0 + 56954 TIP3 10896 TIP3 H2 HT 0.417000 1.00800 0 + 56955 TIP3 10897 TIP3 OH2 OT -0.834000 15.9994 0 + 56956 TIP3 10897 TIP3 H1 HT 0.417000 1.00800 0 + 56957 TIP3 10897 TIP3 H2 HT 0.417000 1.00800 0 + 56958 TIP3 10898 TIP3 OH2 OT -0.834000 15.9994 0 + 56959 TIP3 10898 TIP3 H1 HT 0.417000 1.00800 0 + 56960 TIP3 10898 TIP3 H2 HT 0.417000 1.00800 0 + 56961 TIP3 10899 TIP3 OH2 OT -0.834000 15.9994 0 + 56962 TIP3 10899 TIP3 H1 HT 0.417000 1.00800 0 + 56963 TIP3 10899 TIP3 H2 HT 0.417000 1.00800 0 + 56964 TIP3 10900 TIP3 OH2 OT -0.834000 15.9994 0 + 56965 TIP3 10900 TIP3 H1 HT 0.417000 1.00800 0 + 56966 TIP3 10900 TIP3 H2 HT 0.417000 1.00800 0 + 56967 TIP3 10901 TIP3 OH2 OT -0.834000 15.9994 0 + 56968 TIP3 10901 TIP3 H1 HT 0.417000 1.00800 0 + 56969 TIP3 10901 TIP3 H2 HT 0.417000 1.00800 0 + 56970 TIP3 10902 TIP3 OH2 OT -0.834000 15.9994 0 + 56971 TIP3 10902 TIP3 H1 HT 0.417000 1.00800 0 + 56972 TIP3 10902 TIP3 H2 HT 0.417000 1.00800 0 + 56973 TIP3 10903 TIP3 OH2 OT -0.834000 15.9994 0 + 56974 TIP3 10903 TIP3 H1 HT 0.417000 1.00800 0 + 56975 TIP3 10903 TIP3 H2 HT 0.417000 1.00800 0 + 56976 TIP3 10904 TIP3 OH2 OT -0.834000 15.9994 0 + 56977 TIP3 10904 TIP3 H1 HT 0.417000 1.00800 0 + 56978 TIP3 10904 TIP3 H2 HT 0.417000 1.00800 0 + 56979 TIP3 10905 TIP3 OH2 OT -0.834000 15.9994 0 + 56980 TIP3 10905 TIP3 H1 HT 0.417000 1.00800 0 + 56981 TIP3 10905 TIP3 H2 HT 0.417000 1.00800 0 + 56982 TIP3 10906 TIP3 OH2 OT -0.834000 15.9994 0 + 56983 TIP3 10906 TIP3 H1 HT 0.417000 1.00800 0 + 56984 TIP3 10906 TIP3 H2 HT 0.417000 1.00800 0 + 56985 TIP3 10907 TIP3 OH2 OT -0.834000 15.9994 0 + 56986 TIP3 10907 TIP3 H1 HT 0.417000 1.00800 0 + 56987 TIP3 10907 TIP3 H2 HT 0.417000 1.00800 0 + 56988 TIP3 10908 TIP3 OH2 OT -0.834000 15.9994 0 + 56989 TIP3 10908 TIP3 H1 HT 0.417000 1.00800 0 + 56990 TIP3 10908 TIP3 H2 HT 0.417000 1.00800 0 + 56991 TIP3 10909 TIP3 OH2 OT -0.834000 15.9994 0 + 56992 TIP3 10909 TIP3 H1 HT 0.417000 1.00800 0 + 56993 TIP3 10909 TIP3 H2 HT 0.417000 1.00800 0 + 56994 TIP3 10910 TIP3 OH2 OT -0.834000 15.9994 0 + 56995 TIP3 10910 TIP3 H1 HT 0.417000 1.00800 0 + 56996 TIP3 10910 TIP3 H2 HT 0.417000 1.00800 0 + 56997 TIP3 10911 TIP3 OH2 OT -0.834000 15.9994 0 + 56998 TIP3 10911 TIP3 H1 HT 0.417000 1.00800 0 + 56999 TIP3 10911 TIP3 H2 HT 0.417000 1.00800 0 + 57000 TIP3 10912 TIP3 OH2 OT -0.834000 15.9994 0 + 57001 TIP3 10912 TIP3 H1 HT 0.417000 1.00800 0 + 57002 TIP3 10912 TIP3 H2 HT 0.417000 1.00800 0 + 57003 TIP3 10913 TIP3 OH2 OT -0.834000 15.9994 0 + 57004 TIP3 10913 TIP3 H1 HT 0.417000 1.00800 0 + 57005 TIP3 10913 TIP3 H2 HT 0.417000 1.00800 0 + 57006 TIP3 10914 TIP3 OH2 OT -0.834000 15.9994 0 + 57007 TIP3 10914 TIP3 H1 HT 0.417000 1.00800 0 + 57008 TIP3 10914 TIP3 H2 HT 0.417000 1.00800 0 + 57009 TIP3 10915 TIP3 OH2 OT -0.834000 15.9994 0 + 57010 TIP3 10915 TIP3 H1 HT 0.417000 1.00800 0 + 57011 TIP3 10915 TIP3 H2 HT 0.417000 1.00800 0 + 57012 TIP3 10916 TIP3 OH2 OT -0.834000 15.9994 0 + 57013 TIP3 10916 TIP3 H1 HT 0.417000 1.00800 0 + 57014 TIP3 10916 TIP3 H2 HT 0.417000 1.00800 0 + 57015 TIP3 10917 TIP3 OH2 OT -0.834000 15.9994 0 + 57016 TIP3 10917 TIP3 H1 HT 0.417000 1.00800 0 + 57017 TIP3 10917 TIP3 H2 HT 0.417000 1.00800 0 + 57018 TIP3 10918 TIP3 OH2 OT -0.834000 15.9994 0 + 57019 TIP3 10918 TIP3 H1 HT 0.417000 1.00800 0 + 57020 TIP3 10918 TIP3 H2 HT 0.417000 1.00800 0 + 57021 TIP3 10919 TIP3 OH2 OT -0.834000 15.9994 0 + 57022 TIP3 10919 TIP3 H1 HT 0.417000 1.00800 0 + 57023 TIP3 10919 TIP3 H2 HT 0.417000 1.00800 0 + 57024 TIP3 10920 TIP3 OH2 OT -0.834000 15.9994 0 + 57025 TIP3 10920 TIP3 H1 HT 0.417000 1.00800 0 + 57026 TIP3 10920 TIP3 H2 HT 0.417000 1.00800 0 + 57027 TIP3 10921 TIP3 OH2 OT -0.834000 15.9994 0 + 57028 TIP3 10921 TIP3 H1 HT 0.417000 1.00800 0 + 57029 TIP3 10921 TIP3 H2 HT 0.417000 1.00800 0 + 57030 TIP3 10922 TIP3 OH2 OT -0.834000 15.9994 0 + 57031 TIP3 10922 TIP3 H1 HT 0.417000 1.00800 0 + 57032 TIP3 10922 TIP3 H2 HT 0.417000 1.00800 0 + 57033 TIP3 10923 TIP3 OH2 OT -0.834000 15.9994 0 + 57034 TIP3 10923 TIP3 H1 HT 0.417000 1.00800 0 + 57035 TIP3 10923 TIP3 H2 HT 0.417000 1.00800 0 + 57036 TIP3 10924 TIP3 OH2 OT -0.834000 15.9994 0 + 57037 TIP3 10924 TIP3 H1 HT 0.417000 1.00800 0 + 57038 TIP3 10924 TIP3 H2 HT 0.417000 1.00800 0 + 57039 TIP3 10925 TIP3 OH2 OT -0.834000 15.9994 0 + 57040 TIP3 10925 TIP3 H1 HT 0.417000 1.00800 0 + 57041 TIP3 10925 TIP3 H2 HT 0.417000 1.00800 0 + 57042 TIP3 10926 TIP3 OH2 OT -0.834000 15.9994 0 + 57043 TIP3 10926 TIP3 H1 HT 0.417000 1.00800 0 + 57044 TIP3 10926 TIP3 H2 HT 0.417000 1.00800 0 + 57045 TIP3 10927 TIP3 OH2 OT -0.834000 15.9994 0 + 57046 TIP3 10927 TIP3 H1 HT 0.417000 1.00800 0 + 57047 TIP3 10927 TIP3 H2 HT 0.417000 1.00800 0 + 57048 TIP3 10928 TIP3 OH2 OT -0.834000 15.9994 0 + 57049 TIP3 10928 TIP3 H1 HT 0.417000 1.00800 0 + 57050 TIP3 10928 TIP3 H2 HT 0.417000 1.00800 0 + 57051 TIP3 10929 TIP3 OH2 OT -0.834000 15.9994 0 + 57052 TIP3 10929 TIP3 H1 HT 0.417000 1.00800 0 + 57053 TIP3 10929 TIP3 H2 HT 0.417000 1.00800 0 + 57054 TIP3 10930 TIP3 OH2 OT -0.834000 15.9994 0 + 57055 TIP3 10930 TIP3 H1 HT 0.417000 1.00800 0 + 57056 TIP3 10930 TIP3 H2 HT 0.417000 1.00800 0 + 57057 TIP3 10931 TIP3 OH2 OT -0.834000 15.9994 0 + 57058 TIP3 10931 TIP3 H1 HT 0.417000 1.00800 0 + 57059 TIP3 10931 TIP3 H2 HT 0.417000 1.00800 0 + 57060 TIP3 10932 TIP3 OH2 OT -0.834000 15.9994 0 + 57061 TIP3 10932 TIP3 H1 HT 0.417000 1.00800 0 + 57062 TIP3 10932 TIP3 H2 HT 0.417000 1.00800 0 + 57063 TIP3 10933 TIP3 OH2 OT -0.834000 15.9994 0 + 57064 TIP3 10933 TIP3 H1 HT 0.417000 1.00800 0 + 57065 TIP3 10933 TIP3 H2 HT 0.417000 1.00800 0 + 57066 TIP3 10934 TIP3 OH2 OT -0.834000 15.9994 0 + 57067 TIP3 10934 TIP3 H1 HT 0.417000 1.00800 0 + 57068 TIP3 10934 TIP3 H2 HT 0.417000 1.00800 0 + 57069 TIP3 10935 TIP3 OH2 OT -0.834000 15.9994 0 + 57070 TIP3 10935 TIP3 H1 HT 0.417000 1.00800 0 + 57071 TIP3 10935 TIP3 H2 HT 0.417000 1.00800 0 + 57072 TIP3 10936 TIP3 OH2 OT -0.834000 15.9994 0 + 57073 TIP3 10936 TIP3 H1 HT 0.417000 1.00800 0 + 57074 TIP3 10936 TIP3 H2 HT 0.417000 1.00800 0 + 57075 TIP3 10937 TIP3 OH2 OT -0.834000 15.9994 0 + 57076 TIP3 10937 TIP3 H1 HT 0.417000 1.00800 0 + 57077 TIP3 10937 TIP3 H2 HT 0.417000 1.00800 0 + 57078 TIP3 10938 TIP3 OH2 OT -0.834000 15.9994 0 + 57079 TIP3 10938 TIP3 H1 HT 0.417000 1.00800 0 + 57080 TIP3 10938 TIP3 H2 HT 0.417000 1.00800 0 + 57081 TIP3 10939 TIP3 OH2 OT -0.834000 15.9994 0 + 57082 TIP3 10939 TIP3 H1 HT 0.417000 1.00800 0 + 57083 TIP3 10939 TIP3 H2 HT 0.417000 1.00800 0 + 57084 TIP3 10940 TIP3 OH2 OT -0.834000 15.9994 0 + 57085 TIP3 10940 TIP3 H1 HT 0.417000 1.00800 0 + 57086 TIP3 10940 TIP3 H2 HT 0.417000 1.00800 0 + 57087 TIP3 10941 TIP3 OH2 OT -0.834000 15.9994 0 + 57088 TIP3 10941 TIP3 H1 HT 0.417000 1.00800 0 + 57089 TIP3 10941 TIP3 H2 HT 0.417000 1.00800 0 + 57090 TIP3 10942 TIP3 OH2 OT -0.834000 15.9994 0 + 57091 TIP3 10942 TIP3 H1 HT 0.417000 1.00800 0 + 57092 TIP3 10942 TIP3 H2 HT 0.417000 1.00800 0 + 57093 TIP3 10943 TIP3 OH2 OT -0.834000 15.9994 0 + 57094 TIP3 10943 TIP3 H1 HT 0.417000 1.00800 0 + 57095 TIP3 10943 TIP3 H2 HT 0.417000 1.00800 0 + 57096 TIP3 10944 TIP3 OH2 OT -0.834000 15.9994 0 + 57097 TIP3 10944 TIP3 H1 HT 0.417000 1.00800 0 + 57098 TIP3 10944 TIP3 H2 HT 0.417000 1.00800 0 + 57099 TIP3 10945 TIP3 OH2 OT -0.834000 15.9994 0 + 57100 TIP3 10945 TIP3 H1 HT 0.417000 1.00800 0 + 57101 TIP3 10945 TIP3 H2 HT 0.417000 1.00800 0 + 57102 TIP3 10946 TIP3 OH2 OT -0.834000 15.9994 0 + 57103 TIP3 10946 TIP3 H1 HT 0.417000 1.00800 0 + 57104 TIP3 10946 TIP3 H2 HT 0.417000 1.00800 0 + 57105 TIP3 10947 TIP3 OH2 OT -0.834000 15.9994 0 + 57106 TIP3 10947 TIP3 H1 HT 0.417000 1.00800 0 + 57107 TIP3 10947 TIP3 H2 HT 0.417000 1.00800 0 + 57108 TIP3 10948 TIP3 OH2 OT -0.834000 15.9994 0 + 57109 TIP3 10948 TIP3 H1 HT 0.417000 1.00800 0 + 57110 TIP3 10948 TIP3 H2 HT 0.417000 1.00800 0 + 57111 TIP3 10949 TIP3 OH2 OT -0.834000 15.9994 0 + 57112 TIP3 10949 TIP3 H1 HT 0.417000 1.00800 0 + 57113 TIP3 10949 TIP3 H2 HT 0.417000 1.00800 0 + 57114 TIP3 10950 TIP3 OH2 OT -0.834000 15.9994 0 + 57115 TIP3 10950 TIP3 H1 HT 0.417000 1.00800 0 + 57116 TIP3 10950 TIP3 H2 HT 0.417000 1.00800 0 + 57117 TIP3 10951 TIP3 OH2 OT -0.834000 15.9994 0 + 57118 TIP3 10951 TIP3 H1 HT 0.417000 1.00800 0 + 57119 TIP3 10951 TIP3 H2 HT 0.417000 1.00800 0 + 57120 TIP3 10952 TIP3 OH2 OT -0.834000 15.9994 0 + 57121 TIP3 10952 TIP3 H1 HT 0.417000 1.00800 0 + 57122 TIP3 10952 TIP3 H2 HT 0.417000 1.00800 0 + 57123 TIP3 10953 TIP3 OH2 OT -0.834000 15.9994 0 + 57124 TIP3 10953 TIP3 H1 HT 0.417000 1.00800 0 + 57125 TIP3 10953 TIP3 H2 HT 0.417000 1.00800 0 + 57126 TIP3 10954 TIP3 OH2 OT -0.834000 15.9994 0 + 57127 TIP3 10954 TIP3 H1 HT 0.417000 1.00800 0 + 57128 TIP3 10954 TIP3 H2 HT 0.417000 1.00800 0 + 57129 TIP3 10955 TIP3 OH2 OT -0.834000 15.9994 0 + 57130 TIP3 10955 TIP3 H1 HT 0.417000 1.00800 0 + 57131 TIP3 10955 TIP3 H2 HT 0.417000 1.00800 0 + 57132 TIP3 10956 TIP3 OH2 OT -0.834000 15.9994 0 + 57133 TIP3 10956 TIP3 H1 HT 0.417000 1.00800 0 + 57134 TIP3 10956 TIP3 H2 HT 0.417000 1.00800 0 + 57135 TIP3 10957 TIP3 OH2 OT -0.834000 15.9994 0 + 57136 TIP3 10957 TIP3 H1 HT 0.417000 1.00800 0 + 57137 TIP3 10957 TIP3 H2 HT 0.417000 1.00800 0 + 57138 TIP3 10958 TIP3 OH2 OT -0.834000 15.9994 0 + 57139 TIP3 10958 TIP3 H1 HT 0.417000 1.00800 0 + 57140 TIP3 10958 TIP3 H2 HT 0.417000 1.00800 0 + 57141 TIP3 10959 TIP3 OH2 OT -0.834000 15.9994 0 + 57142 TIP3 10959 TIP3 H1 HT 0.417000 1.00800 0 + 57143 TIP3 10959 TIP3 H2 HT 0.417000 1.00800 0 + 57144 TIP3 10960 TIP3 OH2 OT -0.834000 15.9994 0 + 57145 TIP3 10960 TIP3 H1 HT 0.417000 1.00800 0 + 57146 TIP3 10960 TIP3 H2 HT 0.417000 1.00800 0 + 57147 TIP3 10961 TIP3 OH2 OT -0.834000 15.9994 0 + 57148 TIP3 10961 TIP3 H1 HT 0.417000 1.00800 0 + 57149 TIP3 10961 TIP3 H2 HT 0.417000 1.00800 0 + 57150 TIP3 10962 TIP3 OH2 OT -0.834000 15.9994 0 + 57151 TIP3 10962 TIP3 H1 HT 0.417000 1.00800 0 + 57152 TIP3 10962 TIP3 H2 HT 0.417000 1.00800 0 + 57153 TIP3 10963 TIP3 OH2 OT -0.834000 15.9994 0 + 57154 TIP3 10963 TIP3 H1 HT 0.417000 1.00800 0 + 57155 TIP3 10963 TIP3 H2 HT 0.417000 1.00800 0 + 57156 TIP3 10964 TIP3 OH2 OT -0.834000 15.9994 0 + 57157 TIP3 10964 TIP3 H1 HT 0.417000 1.00800 0 + 57158 TIP3 10964 TIP3 H2 HT 0.417000 1.00800 0 + 57159 TIP3 10965 TIP3 OH2 OT -0.834000 15.9994 0 + 57160 TIP3 10965 TIP3 H1 HT 0.417000 1.00800 0 + 57161 TIP3 10965 TIP3 H2 HT 0.417000 1.00800 0 + 57162 TIP3 10966 TIP3 OH2 OT -0.834000 15.9994 0 + 57163 TIP3 10966 TIP3 H1 HT 0.417000 1.00800 0 + 57164 TIP3 10966 TIP3 H2 HT 0.417000 1.00800 0 + 57165 TIP3 10967 TIP3 OH2 OT -0.834000 15.9994 0 + 57166 TIP3 10967 TIP3 H1 HT 0.417000 1.00800 0 + 57167 TIP3 10967 TIP3 H2 HT 0.417000 1.00800 0 + 57168 TIP3 10968 TIP3 OH2 OT -0.834000 15.9994 0 + 57169 TIP3 10968 TIP3 H1 HT 0.417000 1.00800 0 + 57170 TIP3 10968 TIP3 H2 HT 0.417000 1.00800 0 + 57171 TIP3 10969 TIP3 OH2 OT -0.834000 15.9994 0 + 57172 TIP3 10969 TIP3 H1 HT 0.417000 1.00800 0 + 57173 TIP3 10969 TIP3 H2 HT 0.417000 1.00800 0 + 57174 TIP3 10970 TIP3 OH2 OT -0.834000 15.9994 0 + 57175 TIP3 10970 TIP3 H1 HT 0.417000 1.00800 0 + 57176 TIP3 10970 TIP3 H2 HT 0.417000 1.00800 0 + 57177 TIP3 10971 TIP3 OH2 OT -0.834000 15.9994 0 + 57178 TIP3 10971 TIP3 H1 HT 0.417000 1.00800 0 + 57179 TIP3 10971 TIP3 H2 HT 0.417000 1.00800 0 + 57180 TIP3 10972 TIP3 OH2 OT -0.834000 15.9994 0 + 57181 TIP3 10972 TIP3 H1 HT 0.417000 1.00800 0 + 57182 TIP3 10972 TIP3 H2 HT 0.417000 1.00800 0 + 57183 TIP3 10973 TIP3 OH2 OT -0.834000 15.9994 0 + 57184 TIP3 10973 TIP3 H1 HT 0.417000 1.00800 0 + 57185 TIP3 10973 TIP3 H2 HT 0.417000 1.00800 0 + 57186 TIP3 10974 TIP3 OH2 OT -0.834000 15.9994 0 + 57187 TIP3 10974 TIP3 H1 HT 0.417000 1.00800 0 + 57188 TIP3 10974 TIP3 H2 HT 0.417000 1.00800 0 + 57189 TIP3 10975 TIP3 OH2 OT -0.834000 15.9994 0 + 57190 TIP3 10975 TIP3 H1 HT 0.417000 1.00800 0 + 57191 TIP3 10975 TIP3 H2 HT 0.417000 1.00800 0 + 57192 TIP3 10976 TIP3 OH2 OT -0.834000 15.9994 0 + 57193 TIP3 10976 TIP3 H1 HT 0.417000 1.00800 0 + 57194 TIP3 10976 TIP3 H2 HT 0.417000 1.00800 0 + 57195 TIP3 10977 TIP3 OH2 OT -0.834000 15.9994 0 + 57196 TIP3 10977 TIP3 H1 HT 0.417000 1.00800 0 + 57197 TIP3 10977 TIP3 H2 HT 0.417000 1.00800 0 + 57198 TIP3 10978 TIP3 OH2 OT -0.834000 15.9994 0 + 57199 TIP3 10978 TIP3 H1 HT 0.417000 1.00800 0 + 57200 TIP3 10978 TIP3 H2 HT 0.417000 1.00800 0 + 57201 TIP3 10979 TIP3 OH2 OT -0.834000 15.9994 0 + 57202 TIP3 10979 TIP3 H1 HT 0.417000 1.00800 0 + 57203 TIP3 10979 TIP3 H2 HT 0.417000 1.00800 0 + 57204 TIP3 10980 TIP3 OH2 OT -0.834000 15.9994 0 + 57205 TIP3 10980 TIP3 H1 HT 0.417000 1.00800 0 + 57206 TIP3 10980 TIP3 H2 HT 0.417000 1.00800 0 + 57207 TIP3 10981 TIP3 OH2 OT -0.834000 15.9994 0 + 57208 TIP3 10981 TIP3 H1 HT 0.417000 1.00800 0 + 57209 TIP3 10981 TIP3 H2 HT 0.417000 1.00800 0 + 57210 TIP3 10982 TIP3 OH2 OT -0.834000 15.9994 0 + 57211 TIP3 10982 TIP3 H1 HT 0.417000 1.00800 0 + 57212 TIP3 10982 TIP3 H2 HT 0.417000 1.00800 0 + 57213 TIP3 10983 TIP3 OH2 OT -0.834000 15.9994 0 + 57214 TIP3 10983 TIP3 H1 HT 0.417000 1.00800 0 + 57215 TIP3 10983 TIP3 H2 HT 0.417000 1.00800 0 + 57216 TIP3 10984 TIP3 OH2 OT -0.834000 15.9994 0 + 57217 TIP3 10984 TIP3 H1 HT 0.417000 1.00800 0 + 57218 TIP3 10984 TIP3 H2 HT 0.417000 1.00800 0 + 57219 TIP3 10985 TIP3 OH2 OT -0.834000 15.9994 0 + 57220 TIP3 10985 TIP3 H1 HT 0.417000 1.00800 0 + 57221 TIP3 10985 TIP3 H2 HT 0.417000 1.00800 0 + 57222 TIP3 10986 TIP3 OH2 OT -0.834000 15.9994 0 + 57223 TIP3 10986 TIP3 H1 HT 0.417000 1.00800 0 + 57224 TIP3 10986 TIP3 H2 HT 0.417000 1.00800 0 + 57225 TIP3 10987 TIP3 OH2 OT -0.834000 15.9994 0 + 57226 TIP3 10987 TIP3 H1 HT 0.417000 1.00800 0 + 57227 TIP3 10987 TIP3 H2 HT 0.417000 1.00800 0 + 57228 TIP3 10988 TIP3 OH2 OT -0.834000 15.9994 0 + 57229 TIP3 10988 TIP3 H1 HT 0.417000 1.00800 0 + 57230 TIP3 10988 TIP3 H2 HT 0.417000 1.00800 0 + 57231 TIP3 10989 TIP3 OH2 OT -0.834000 15.9994 0 + 57232 TIP3 10989 TIP3 H1 HT 0.417000 1.00800 0 + 57233 TIP3 10989 TIP3 H2 HT 0.417000 1.00800 0 + 57234 TIP3 10990 TIP3 OH2 OT -0.834000 15.9994 0 + 57235 TIP3 10990 TIP3 H1 HT 0.417000 1.00800 0 + 57236 TIP3 10990 TIP3 H2 HT 0.417000 1.00800 0 + 57237 TIP3 10991 TIP3 OH2 OT -0.834000 15.9994 0 + 57238 TIP3 10991 TIP3 H1 HT 0.417000 1.00800 0 + 57239 TIP3 10991 TIP3 H2 HT 0.417000 1.00800 0 + 57240 TIP3 10992 TIP3 OH2 OT -0.834000 15.9994 0 + 57241 TIP3 10992 TIP3 H1 HT 0.417000 1.00800 0 + 57242 TIP3 10992 TIP3 H2 HT 0.417000 1.00800 0 + 57243 TIP3 10993 TIP3 OH2 OT -0.834000 15.9994 0 + 57244 TIP3 10993 TIP3 H1 HT 0.417000 1.00800 0 + 57245 TIP3 10993 TIP3 H2 HT 0.417000 1.00800 0 + 57246 TIP3 10994 TIP3 OH2 OT -0.834000 15.9994 0 + 57247 TIP3 10994 TIP3 H1 HT 0.417000 1.00800 0 + 57248 TIP3 10994 TIP3 H2 HT 0.417000 1.00800 0 + 57249 TIP3 10995 TIP3 OH2 OT -0.834000 15.9994 0 + 57250 TIP3 10995 TIP3 H1 HT 0.417000 1.00800 0 + 57251 TIP3 10995 TIP3 H2 HT 0.417000 1.00800 0 + 57252 TIP3 10996 TIP3 OH2 OT -0.834000 15.9994 0 + 57253 TIP3 10996 TIP3 H1 HT 0.417000 1.00800 0 + 57254 TIP3 10996 TIP3 H2 HT 0.417000 1.00800 0 + 57255 TIP3 10997 TIP3 OH2 OT -0.834000 15.9994 0 + 57256 TIP3 10997 TIP3 H1 HT 0.417000 1.00800 0 + 57257 TIP3 10997 TIP3 H2 HT 0.417000 1.00800 0 + 57258 TIP3 10998 TIP3 OH2 OT -0.834000 15.9994 0 + 57259 TIP3 10998 TIP3 H1 HT 0.417000 1.00800 0 + 57260 TIP3 10998 TIP3 H2 HT 0.417000 1.00800 0 + 57261 TIP3 10999 TIP3 OH2 OT -0.834000 15.9994 0 + 57262 TIP3 10999 TIP3 H1 HT 0.417000 1.00800 0 + 57263 TIP3 10999 TIP3 H2 HT 0.417000 1.00800 0 + 57264 TIP3 11000 TIP3 OH2 OT -0.834000 15.9994 0 + 57265 TIP3 11000 TIP3 H1 HT 0.417000 1.00800 0 + 57266 TIP3 11000 TIP3 H2 HT 0.417000 1.00800 0 + 57267 TIP3 11001 TIP3 OH2 OT -0.834000 15.9994 0 + 57268 TIP3 11001 TIP3 H1 HT 0.417000 1.00800 0 + 57269 TIP3 11001 TIP3 H2 HT 0.417000 1.00800 0 + 57270 TIP3 11002 TIP3 OH2 OT -0.834000 15.9994 0 + 57271 TIP3 11002 TIP3 H1 HT 0.417000 1.00800 0 + 57272 TIP3 11002 TIP3 H2 HT 0.417000 1.00800 0 + 57273 TIP3 11003 TIP3 OH2 OT -0.834000 15.9994 0 + 57274 TIP3 11003 TIP3 H1 HT 0.417000 1.00800 0 + 57275 TIP3 11003 TIP3 H2 HT 0.417000 1.00800 0 + 57276 TIP3 11004 TIP3 OH2 OT -0.834000 15.9994 0 + 57277 TIP3 11004 TIP3 H1 HT 0.417000 1.00800 0 + 57278 TIP3 11004 TIP3 H2 HT 0.417000 1.00800 0 + 57279 TIP3 11005 TIP3 OH2 OT -0.834000 15.9994 0 + 57280 TIP3 11005 TIP3 H1 HT 0.417000 1.00800 0 + 57281 TIP3 11005 TIP3 H2 HT 0.417000 1.00800 0 + 57282 TIP3 11006 TIP3 OH2 OT -0.834000 15.9994 0 + 57283 TIP3 11006 TIP3 H1 HT 0.417000 1.00800 0 + 57284 TIP3 11006 TIP3 H2 HT 0.417000 1.00800 0 + 57285 TIP3 11007 TIP3 OH2 OT -0.834000 15.9994 0 + 57286 TIP3 11007 TIP3 H1 HT 0.417000 1.00800 0 + 57287 TIP3 11007 TIP3 H2 HT 0.417000 1.00800 0 + 57288 TIP3 11008 TIP3 OH2 OT -0.834000 15.9994 0 + 57289 TIP3 11008 TIP3 H1 HT 0.417000 1.00800 0 + 57290 TIP3 11008 TIP3 H2 HT 0.417000 1.00800 0 + 57291 TIP3 11009 TIP3 OH2 OT -0.834000 15.9994 0 + 57292 TIP3 11009 TIP3 H1 HT 0.417000 1.00800 0 + 57293 TIP3 11009 TIP3 H2 HT 0.417000 1.00800 0 + 57294 TIP3 11010 TIP3 OH2 OT -0.834000 15.9994 0 + 57295 TIP3 11010 TIP3 H1 HT 0.417000 1.00800 0 + 57296 TIP3 11010 TIP3 H2 HT 0.417000 1.00800 0 + 57297 TIP3 11011 TIP3 OH2 OT -0.834000 15.9994 0 + 57298 TIP3 11011 TIP3 H1 HT 0.417000 1.00800 0 + 57299 TIP3 11011 TIP3 H2 HT 0.417000 1.00800 0 + 57300 TIP3 11012 TIP3 OH2 OT -0.834000 15.9994 0 + 57301 TIP3 11012 TIP3 H1 HT 0.417000 1.00800 0 + 57302 TIP3 11012 TIP3 H2 HT 0.417000 1.00800 0 + 57303 TIP3 11013 TIP3 OH2 OT -0.834000 15.9994 0 + 57304 TIP3 11013 TIP3 H1 HT 0.417000 1.00800 0 + 57305 TIP3 11013 TIP3 H2 HT 0.417000 1.00800 0 + 57306 TIP3 11014 TIP3 OH2 OT -0.834000 15.9994 0 + 57307 TIP3 11014 TIP3 H1 HT 0.417000 1.00800 0 + 57308 TIP3 11014 TIP3 H2 HT 0.417000 1.00800 0 + 57309 TIP3 11015 TIP3 OH2 OT -0.834000 15.9994 0 + 57310 TIP3 11015 TIP3 H1 HT 0.417000 1.00800 0 + 57311 TIP3 11015 TIP3 H2 HT 0.417000 1.00800 0 + 57312 TIP3 11016 TIP3 OH2 OT -0.834000 15.9994 0 + 57313 TIP3 11016 TIP3 H1 HT 0.417000 1.00800 0 + 57314 TIP3 11016 TIP3 H2 HT 0.417000 1.00800 0 + 57315 TIP3 11017 TIP3 OH2 OT -0.834000 15.9994 0 + 57316 TIP3 11017 TIP3 H1 HT 0.417000 1.00800 0 + 57317 TIP3 11017 TIP3 H2 HT 0.417000 1.00800 0 + 57318 TIP3 11018 TIP3 OH2 OT -0.834000 15.9994 0 + 57319 TIP3 11018 TIP3 H1 HT 0.417000 1.00800 0 + 57320 TIP3 11018 TIP3 H2 HT 0.417000 1.00800 0 + 57321 TIP3 11019 TIP3 OH2 OT -0.834000 15.9994 0 + 57322 TIP3 11019 TIP3 H1 HT 0.417000 1.00800 0 + 57323 TIP3 11019 TIP3 H2 HT 0.417000 1.00800 0 + 57324 TIP3 11020 TIP3 OH2 OT -0.834000 15.9994 0 + 57325 TIP3 11020 TIP3 H1 HT 0.417000 1.00800 0 + 57326 TIP3 11020 TIP3 H2 HT 0.417000 1.00800 0 + 57327 TIP3 11021 TIP3 OH2 OT -0.834000 15.9994 0 + 57328 TIP3 11021 TIP3 H1 HT 0.417000 1.00800 0 + 57329 TIP3 11021 TIP3 H2 HT 0.417000 1.00800 0 + 57330 TIP3 11022 TIP3 OH2 OT -0.834000 15.9994 0 + 57331 TIP3 11022 TIP3 H1 HT 0.417000 1.00800 0 + 57332 TIP3 11022 TIP3 H2 HT 0.417000 1.00800 0 + 57333 TIP3 11023 TIP3 OH2 OT -0.834000 15.9994 0 + 57334 TIP3 11023 TIP3 H1 HT 0.417000 1.00800 0 + 57335 TIP3 11023 TIP3 H2 HT 0.417000 1.00800 0 + 57336 TIP3 11024 TIP3 OH2 OT -0.834000 15.9994 0 + 57337 TIP3 11024 TIP3 H1 HT 0.417000 1.00800 0 + 57338 TIP3 11024 TIP3 H2 HT 0.417000 1.00800 0 + 57339 TIP3 11025 TIP3 OH2 OT -0.834000 15.9994 0 + 57340 TIP3 11025 TIP3 H1 HT 0.417000 1.00800 0 + 57341 TIP3 11025 TIP3 H2 HT 0.417000 1.00800 0 + 57342 TIP3 11026 TIP3 OH2 OT -0.834000 15.9994 0 + 57343 TIP3 11026 TIP3 H1 HT 0.417000 1.00800 0 + 57344 TIP3 11026 TIP3 H2 HT 0.417000 1.00800 0 + 57345 TIP3 11027 TIP3 OH2 OT -0.834000 15.9994 0 + 57346 TIP3 11027 TIP3 H1 HT 0.417000 1.00800 0 + 57347 TIP3 11027 TIP3 H2 HT 0.417000 1.00800 0 + 57348 TIP3 11028 TIP3 OH2 OT -0.834000 15.9994 0 + 57349 TIP3 11028 TIP3 H1 HT 0.417000 1.00800 0 + 57350 TIP3 11028 TIP3 H2 HT 0.417000 1.00800 0 + 57351 TIP3 11029 TIP3 OH2 OT -0.834000 15.9994 0 + 57352 TIP3 11029 TIP3 H1 HT 0.417000 1.00800 0 + 57353 TIP3 11029 TIP3 H2 HT 0.417000 1.00800 0 + 57354 TIP3 11030 TIP3 OH2 OT -0.834000 15.9994 0 + 57355 TIP3 11030 TIP3 H1 HT 0.417000 1.00800 0 + 57356 TIP3 11030 TIP3 H2 HT 0.417000 1.00800 0 + 57357 TIP3 11031 TIP3 OH2 OT -0.834000 15.9994 0 + 57358 TIP3 11031 TIP3 H1 HT 0.417000 1.00800 0 + 57359 TIP3 11031 TIP3 H2 HT 0.417000 1.00800 0 + 57360 TIP3 11032 TIP3 OH2 OT -0.834000 15.9994 0 + 57361 TIP3 11032 TIP3 H1 HT 0.417000 1.00800 0 + 57362 TIP3 11032 TIP3 H2 HT 0.417000 1.00800 0 + 57363 TIP3 11033 TIP3 OH2 OT -0.834000 15.9994 0 + 57364 TIP3 11033 TIP3 H1 HT 0.417000 1.00800 0 + 57365 TIP3 11033 TIP3 H2 HT 0.417000 1.00800 0 + 57366 TIP3 11034 TIP3 OH2 OT -0.834000 15.9994 0 + 57367 TIP3 11034 TIP3 H1 HT 0.417000 1.00800 0 + 57368 TIP3 11034 TIP3 H2 HT 0.417000 1.00800 0 + 57369 TIP3 11035 TIP3 OH2 OT -0.834000 15.9994 0 + 57370 TIP3 11035 TIP3 H1 HT 0.417000 1.00800 0 + 57371 TIP3 11035 TIP3 H2 HT 0.417000 1.00800 0 + 57372 TIP3 11036 TIP3 OH2 OT -0.834000 15.9994 0 + 57373 TIP3 11036 TIP3 H1 HT 0.417000 1.00800 0 + 57374 TIP3 11036 TIP3 H2 HT 0.417000 1.00800 0 + 57375 TIP3 11037 TIP3 OH2 OT -0.834000 15.9994 0 + 57376 TIP3 11037 TIP3 H1 HT 0.417000 1.00800 0 + 57377 TIP3 11037 TIP3 H2 HT 0.417000 1.00800 0 + 57378 TIP3 11038 TIP3 OH2 OT -0.834000 15.9994 0 + 57379 TIP3 11038 TIP3 H1 HT 0.417000 1.00800 0 + 57380 TIP3 11038 TIP3 H2 HT 0.417000 1.00800 0 + 57381 TIP3 11039 TIP3 OH2 OT -0.834000 15.9994 0 + 57382 TIP3 11039 TIP3 H1 HT 0.417000 1.00800 0 + 57383 TIP3 11039 TIP3 H2 HT 0.417000 1.00800 0 + 57384 TIP3 11040 TIP3 OH2 OT -0.834000 15.9994 0 + 57385 TIP3 11040 TIP3 H1 HT 0.417000 1.00800 0 + 57386 TIP3 11040 TIP3 H2 HT 0.417000 1.00800 0 + 57387 TIP3 11041 TIP3 OH2 OT -0.834000 15.9994 0 + 57388 TIP3 11041 TIP3 H1 HT 0.417000 1.00800 0 + 57389 TIP3 11041 TIP3 H2 HT 0.417000 1.00800 0 + 57390 TIP3 11042 TIP3 OH2 OT -0.834000 15.9994 0 + 57391 TIP3 11042 TIP3 H1 HT 0.417000 1.00800 0 + 57392 TIP3 11042 TIP3 H2 HT 0.417000 1.00800 0 + 57393 TIP3 11043 TIP3 OH2 OT -0.834000 15.9994 0 + 57394 TIP3 11043 TIP3 H1 HT 0.417000 1.00800 0 + 57395 TIP3 11043 TIP3 H2 HT 0.417000 1.00800 0 + 57396 TIP3 11044 TIP3 OH2 OT -0.834000 15.9994 0 + 57397 TIP3 11044 TIP3 H1 HT 0.417000 1.00800 0 + 57398 TIP3 11044 TIP3 H2 HT 0.417000 1.00800 0 + 57399 TIP3 11045 TIP3 OH2 OT -0.834000 15.9994 0 + 57400 TIP3 11045 TIP3 H1 HT 0.417000 1.00800 0 + 57401 TIP3 11045 TIP3 H2 HT 0.417000 1.00800 0 + 57402 TIP3 11046 TIP3 OH2 OT -0.834000 15.9994 0 + 57403 TIP3 11046 TIP3 H1 HT 0.417000 1.00800 0 + 57404 TIP3 11046 TIP3 H2 HT 0.417000 1.00800 0 + 57405 TIP3 11047 TIP3 OH2 OT -0.834000 15.9994 0 + 57406 TIP3 11047 TIP3 H1 HT 0.417000 1.00800 0 + 57407 TIP3 11047 TIP3 H2 HT 0.417000 1.00800 0 + 57408 TIP3 11048 TIP3 OH2 OT -0.834000 15.9994 0 + 57409 TIP3 11048 TIP3 H1 HT 0.417000 1.00800 0 + 57410 TIP3 11048 TIP3 H2 HT 0.417000 1.00800 0 + 57411 TIP3 11049 TIP3 OH2 OT -0.834000 15.9994 0 + 57412 TIP3 11049 TIP3 H1 HT 0.417000 1.00800 0 + 57413 TIP3 11049 TIP3 H2 HT 0.417000 1.00800 0 + 57414 TIP3 11050 TIP3 OH2 OT -0.834000 15.9994 0 + 57415 TIP3 11050 TIP3 H1 HT 0.417000 1.00800 0 + 57416 TIP3 11050 TIP3 H2 HT 0.417000 1.00800 0 + 57417 TIP3 11051 TIP3 OH2 OT -0.834000 15.9994 0 + 57418 TIP3 11051 TIP3 H1 HT 0.417000 1.00800 0 + 57419 TIP3 11051 TIP3 H2 HT 0.417000 1.00800 0 + 57420 TIP3 11052 TIP3 OH2 OT -0.834000 15.9994 0 + 57421 TIP3 11052 TIP3 H1 HT 0.417000 1.00800 0 + 57422 TIP3 11052 TIP3 H2 HT 0.417000 1.00800 0 + 57423 TIP3 11053 TIP3 OH2 OT -0.834000 15.9994 0 + 57424 TIP3 11053 TIP3 H1 HT 0.417000 1.00800 0 + 57425 TIP3 11053 TIP3 H2 HT 0.417000 1.00800 0 + 57426 TIP3 11054 TIP3 OH2 OT -0.834000 15.9994 0 + 57427 TIP3 11054 TIP3 H1 HT 0.417000 1.00800 0 + 57428 TIP3 11054 TIP3 H2 HT 0.417000 1.00800 0 + 57429 TIP3 11055 TIP3 OH2 OT -0.834000 15.9994 0 + 57430 TIP3 11055 TIP3 H1 HT 0.417000 1.00800 0 + 57431 TIP3 11055 TIP3 H2 HT 0.417000 1.00800 0 + 57432 TIP3 11056 TIP3 OH2 OT -0.834000 15.9994 0 + 57433 TIP3 11056 TIP3 H1 HT 0.417000 1.00800 0 + 57434 TIP3 11056 TIP3 H2 HT 0.417000 1.00800 0 + 57435 TIP3 11057 TIP3 OH2 OT -0.834000 15.9994 0 + 57436 TIP3 11057 TIP3 H1 HT 0.417000 1.00800 0 + 57437 TIP3 11057 TIP3 H2 HT 0.417000 1.00800 0 + 57438 TIP3 11058 TIP3 OH2 OT -0.834000 15.9994 0 + 57439 TIP3 11058 TIP3 H1 HT 0.417000 1.00800 0 + 57440 TIP3 11058 TIP3 H2 HT 0.417000 1.00800 0 + 57441 TIP3 11059 TIP3 OH2 OT -0.834000 15.9994 0 + 57442 TIP3 11059 TIP3 H1 HT 0.417000 1.00800 0 + 57443 TIP3 11059 TIP3 H2 HT 0.417000 1.00800 0 + 57444 TIP3 11060 TIP3 OH2 OT -0.834000 15.9994 0 + 57445 TIP3 11060 TIP3 H1 HT 0.417000 1.00800 0 + 57446 TIP3 11060 TIP3 H2 HT 0.417000 1.00800 0 + 57447 TIP3 11061 TIP3 OH2 OT -0.834000 15.9994 0 + 57448 TIP3 11061 TIP3 H1 HT 0.417000 1.00800 0 + 57449 TIP3 11061 TIP3 H2 HT 0.417000 1.00800 0 + 57450 TIP3 11062 TIP3 OH2 OT -0.834000 15.9994 0 + 57451 TIP3 11062 TIP3 H1 HT 0.417000 1.00800 0 + 57452 TIP3 11062 TIP3 H2 HT 0.417000 1.00800 0 + 57453 TIP3 11063 TIP3 OH2 OT -0.834000 15.9994 0 + 57454 TIP3 11063 TIP3 H1 HT 0.417000 1.00800 0 + 57455 TIP3 11063 TIP3 H2 HT 0.417000 1.00800 0 + 57456 TIP3 11064 TIP3 OH2 OT -0.834000 15.9994 0 + 57457 TIP3 11064 TIP3 H1 HT 0.417000 1.00800 0 + 57458 TIP3 11064 TIP3 H2 HT 0.417000 1.00800 0 + 57459 TIP3 11065 TIP3 OH2 OT -0.834000 15.9994 0 + 57460 TIP3 11065 TIP3 H1 HT 0.417000 1.00800 0 + 57461 TIP3 11065 TIP3 H2 HT 0.417000 1.00800 0 + 57462 TIP3 11066 TIP3 OH2 OT -0.834000 15.9994 0 + 57463 TIP3 11066 TIP3 H1 HT 0.417000 1.00800 0 + 57464 TIP3 11066 TIP3 H2 HT 0.417000 1.00800 0 + 57465 TIP3 11067 TIP3 OH2 OT -0.834000 15.9994 0 + 57466 TIP3 11067 TIP3 H1 HT 0.417000 1.00800 0 + 57467 TIP3 11067 TIP3 H2 HT 0.417000 1.00800 0 + 57468 TIP3 11068 TIP3 OH2 OT -0.834000 15.9994 0 + 57469 TIP3 11068 TIP3 H1 HT 0.417000 1.00800 0 + 57470 TIP3 11068 TIP3 H2 HT 0.417000 1.00800 0 + 57471 TIP3 11069 TIP3 OH2 OT -0.834000 15.9994 0 + 57472 TIP3 11069 TIP3 H1 HT 0.417000 1.00800 0 + 57473 TIP3 11069 TIP3 H2 HT 0.417000 1.00800 0 + 57474 TIP3 11070 TIP3 OH2 OT -0.834000 15.9994 0 + 57475 TIP3 11070 TIP3 H1 HT 0.417000 1.00800 0 + 57476 TIP3 11070 TIP3 H2 HT 0.417000 1.00800 0 + 57477 TIP3 11071 TIP3 OH2 OT -0.834000 15.9994 0 + 57478 TIP3 11071 TIP3 H1 HT 0.417000 1.00800 0 + 57479 TIP3 11071 TIP3 H2 HT 0.417000 1.00800 0 + 57480 TIP3 11072 TIP3 OH2 OT -0.834000 15.9994 0 + 57481 TIP3 11072 TIP3 H1 HT 0.417000 1.00800 0 + 57482 TIP3 11072 TIP3 H2 HT 0.417000 1.00800 0 + 57483 TIP3 11073 TIP3 OH2 OT -0.834000 15.9994 0 + 57484 TIP3 11073 TIP3 H1 HT 0.417000 1.00800 0 + 57485 TIP3 11073 TIP3 H2 HT 0.417000 1.00800 0 + 57486 TIP3 11074 TIP3 OH2 OT -0.834000 15.9994 0 + 57487 TIP3 11074 TIP3 H1 HT 0.417000 1.00800 0 + 57488 TIP3 11074 TIP3 H2 HT 0.417000 1.00800 0 + 57489 TIP3 11075 TIP3 OH2 OT -0.834000 15.9994 0 + 57490 TIP3 11075 TIP3 H1 HT 0.417000 1.00800 0 + 57491 TIP3 11075 TIP3 H2 HT 0.417000 1.00800 0 + 57492 TIP3 11076 TIP3 OH2 OT -0.834000 15.9994 0 + 57493 TIP3 11076 TIP3 H1 HT 0.417000 1.00800 0 + 57494 TIP3 11076 TIP3 H2 HT 0.417000 1.00800 0 + 57495 TIP3 11077 TIP3 OH2 OT -0.834000 15.9994 0 + 57496 TIP3 11077 TIP3 H1 HT 0.417000 1.00800 0 + 57497 TIP3 11077 TIP3 H2 HT 0.417000 1.00800 0 + 57498 TIP3 11078 TIP3 OH2 OT -0.834000 15.9994 0 + 57499 TIP3 11078 TIP3 H1 HT 0.417000 1.00800 0 + 57500 TIP3 11078 TIP3 H2 HT 0.417000 1.00800 0 + 57501 TIP3 11079 TIP3 OH2 OT -0.834000 15.9994 0 + 57502 TIP3 11079 TIP3 H1 HT 0.417000 1.00800 0 + 57503 TIP3 11079 TIP3 H2 HT 0.417000 1.00800 0 + 57504 TIP3 11080 TIP3 OH2 OT -0.834000 15.9994 0 + 57505 TIP3 11080 TIP3 H1 HT 0.417000 1.00800 0 + 57506 TIP3 11080 TIP3 H2 HT 0.417000 1.00800 0 + 57507 TIP3 11081 TIP3 OH2 OT -0.834000 15.9994 0 + 57508 TIP3 11081 TIP3 H1 HT 0.417000 1.00800 0 + 57509 TIP3 11081 TIP3 H2 HT 0.417000 1.00800 0 + 57510 TIP3 11082 TIP3 OH2 OT -0.834000 15.9994 0 + 57511 TIP3 11082 TIP3 H1 HT 0.417000 1.00800 0 + 57512 TIP3 11082 TIP3 H2 HT 0.417000 1.00800 0 + 57513 TIP3 11083 TIP3 OH2 OT -0.834000 15.9994 0 + 57514 TIP3 11083 TIP3 H1 HT 0.417000 1.00800 0 + 57515 TIP3 11083 TIP3 H2 HT 0.417000 1.00800 0 + 57516 TIP3 11084 TIP3 OH2 OT -0.834000 15.9994 0 + 57517 TIP3 11084 TIP3 H1 HT 0.417000 1.00800 0 + 57518 TIP3 11084 TIP3 H2 HT 0.417000 1.00800 0 + 57519 TIP3 11085 TIP3 OH2 OT -0.834000 15.9994 0 + 57520 TIP3 11085 TIP3 H1 HT 0.417000 1.00800 0 + 57521 TIP3 11085 TIP3 H2 HT 0.417000 1.00800 0 + 57522 TIP3 11086 TIP3 OH2 OT -0.834000 15.9994 0 + 57523 TIP3 11086 TIP3 H1 HT 0.417000 1.00800 0 + 57524 TIP3 11086 TIP3 H2 HT 0.417000 1.00800 0 + 57525 TIP3 11087 TIP3 OH2 OT -0.834000 15.9994 0 + 57526 TIP3 11087 TIP3 H1 HT 0.417000 1.00800 0 + 57527 TIP3 11087 TIP3 H2 HT 0.417000 1.00800 0 + 57528 TIP3 11088 TIP3 OH2 OT -0.834000 15.9994 0 + 57529 TIP3 11088 TIP3 H1 HT 0.417000 1.00800 0 + 57530 TIP3 11088 TIP3 H2 HT 0.417000 1.00800 0 + 57531 TIP3 11089 TIP3 OH2 OT -0.834000 15.9994 0 + 57532 TIP3 11089 TIP3 H1 HT 0.417000 1.00800 0 + 57533 TIP3 11089 TIP3 H2 HT 0.417000 1.00800 0 + 57534 TIP3 11090 TIP3 OH2 OT -0.834000 15.9994 0 + 57535 TIP3 11090 TIP3 H1 HT 0.417000 1.00800 0 + 57536 TIP3 11090 TIP3 H2 HT 0.417000 1.00800 0 + 57537 TIP3 11091 TIP3 OH2 OT -0.834000 15.9994 0 + 57538 TIP3 11091 TIP3 H1 HT 0.417000 1.00800 0 + 57539 TIP3 11091 TIP3 H2 HT 0.417000 1.00800 0 + 57540 TIP3 11092 TIP3 OH2 OT -0.834000 15.9994 0 + 57541 TIP3 11092 TIP3 H1 HT 0.417000 1.00800 0 + 57542 TIP3 11092 TIP3 H2 HT 0.417000 1.00800 0 + 57543 TIP3 11093 TIP3 OH2 OT -0.834000 15.9994 0 + 57544 TIP3 11093 TIP3 H1 HT 0.417000 1.00800 0 + 57545 TIP3 11093 TIP3 H2 HT 0.417000 1.00800 0 + 57546 TIP3 11094 TIP3 OH2 OT -0.834000 15.9994 0 + 57547 TIP3 11094 TIP3 H1 HT 0.417000 1.00800 0 + 57548 TIP3 11094 TIP3 H2 HT 0.417000 1.00800 0 + 57549 TIP3 11095 TIP3 OH2 OT -0.834000 15.9994 0 + 57550 TIP3 11095 TIP3 H1 HT 0.417000 1.00800 0 + 57551 TIP3 11095 TIP3 H2 HT 0.417000 1.00800 0 + 57552 TIP3 11096 TIP3 OH2 OT -0.834000 15.9994 0 + 57553 TIP3 11096 TIP3 H1 HT 0.417000 1.00800 0 + 57554 TIP3 11096 TIP3 H2 HT 0.417000 1.00800 0 + 57555 TIP3 11097 TIP3 OH2 OT -0.834000 15.9994 0 + 57556 TIP3 11097 TIP3 H1 HT 0.417000 1.00800 0 + 57557 TIP3 11097 TIP3 H2 HT 0.417000 1.00800 0 + 57558 TIP3 11098 TIP3 OH2 OT -0.834000 15.9994 0 + 57559 TIP3 11098 TIP3 H1 HT 0.417000 1.00800 0 + 57560 TIP3 11098 TIP3 H2 HT 0.417000 1.00800 0 + 57561 TIP3 11099 TIP3 OH2 OT -0.834000 15.9994 0 + 57562 TIP3 11099 TIP3 H1 HT 0.417000 1.00800 0 + 57563 TIP3 11099 TIP3 H2 HT 0.417000 1.00800 0 + 57564 TIP3 11100 TIP3 OH2 OT -0.834000 15.9994 0 + 57565 TIP3 11100 TIP3 H1 HT 0.417000 1.00800 0 + 57566 TIP3 11100 TIP3 H2 HT 0.417000 1.00800 0 + 57567 TIP3 11101 TIP3 OH2 OT -0.834000 15.9994 0 + 57568 TIP3 11101 TIP3 H1 HT 0.417000 1.00800 0 + 57569 TIP3 11101 TIP3 H2 HT 0.417000 1.00800 0 + 57570 TIP3 11102 TIP3 OH2 OT -0.834000 15.9994 0 + 57571 TIP3 11102 TIP3 H1 HT 0.417000 1.00800 0 + 57572 TIP3 11102 TIP3 H2 HT 0.417000 1.00800 0 + 57573 TIP3 11103 TIP3 OH2 OT -0.834000 15.9994 0 + 57574 TIP3 11103 TIP3 H1 HT 0.417000 1.00800 0 + 57575 TIP3 11103 TIP3 H2 HT 0.417000 1.00800 0 + 57576 TIP3 11104 TIP3 OH2 OT -0.834000 15.9994 0 + 57577 TIP3 11104 TIP3 H1 HT 0.417000 1.00800 0 + 57578 TIP3 11104 TIP3 H2 HT 0.417000 1.00800 0 + 57579 TIP3 11105 TIP3 OH2 OT -0.834000 15.9994 0 + 57580 TIP3 11105 TIP3 H1 HT 0.417000 1.00800 0 + 57581 TIP3 11105 TIP3 H2 HT 0.417000 1.00800 0 + 57582 TIP3 11106 TIP3 OH2 OT -0.834000 15.9994 0 + 57583 TIP3 11106 TIP3 H1 HT 0.417000 1.00800 0 + 57584 TIP3 11106 TIP3 H2 HT 0.417000 1.00800 0 + 57585 TIP3 11107 TIP3 OH2 OT -0.834000 15.9994 0 + 57586 TIP3 11107 TIP3 H1 HT 0.417000 1.00800 0 + 57587 TIP3 11107 TIP3 H2 HT 0.417000 1.00800 0 + 57588 TIP3 11108 TIP3 OH2 OT -0.834000 15.9994 0 + 57589 TIP3 11108 TIP3 H1 HT 0.417000 1.00800 0 + 57590 TIP3 11108 TIP3 H2 HT 0.417000 1.00800 0 + 57591 TIP3 11109 TIP3 OH2 OT -0.834000 15.9994 0 + 57592 TIP3 11109 TIP3 H1 HT 0.417000 1.00800 0 + 57593 TIP3 11109 TIP3 H2 HT 0.417000 1.00800 0 + 57594 TIP3 11110 TIP3 OH2 OT -0.834000 15.9994 0 + 57595 TIP3 11110 TIP3 H1 HT 0.417000 1.00800 0 + 57596 TIP3 11110 TIP3 H2 HT 0.417000 1.00800 0 + 57597 TIP3 11111 TIP3 OH2 OT -0.834000 15.9994 0 + 57598 TIP3 11111 TIP3 H1 HT 0.417000 1.00800 0 + 57599 TIP3 11111 TIP3 H2 HT 0.417000 1.00800 0 + 57600 TIP3 11112 TIP3 OH2 OT -0.834000 15.9994 0 + 57601 TIP3 11112 TIP3 H1 HT 0.417000 1.00800 0 + 57602 TIP3 11112 TIP3 H2 HT 0.417000 1.00800 0 + 57603 TIP3 11113 TIP3 OH2 OT -0.834000 15.9994 0 + 57604 TIP3 11113 TIP3 H1 HT 0.417000 1.00800 0 + 57605 TIP3 11113 TIP3 H2 HT 0.417000 1.00800 0 + 57606 TIP3 11114 TIP3 OH2 OT -0.834000 15.9994 0 + 57607 TIP3 11114 TIP3 H1 HT 0.417000 1.00800 0 + 57608 TIP3 11114 TIP3 H2 HT 0.417000 1.00800 0 + 57609 TIP3 11115 TIP3 OH2 OT -0.834000 15.9994 0 + 57610 TIP3 11115 TIP3 H1 HT 0.417000 1.00800 0 + 57611 TIP3 11115 TIP3 H2 HT 0.417000 1.00800 0 + 57612 TIP3 11116 TIP3 OH2 OT -0.834000 15.9994 0 + 57613 TIP3 11116 TIP3 H1 HT 0.417000 1.00800 0 + 57614 TIP3 11116 TIP3 H2 HT 0.417000 1.00800 0 + 57615 TIP3 11117 TIP3 OH2 OT -0.834000 15.9994 0 + 57616 TIP3 11117 TIP3 H1 HT 0.417000 1.00800 0 + 57617 TIP3 11117 TIP3 H2 HT 0.417000 1.00800 0 + 57618 TIP3 11118 TIP3 OH2 OT -0.834000 15.9994 0 + 57619 TIP3 11118 TIP3 H1 HT 0.417000 1.00800 0 + 57620 TIP3 11118 TIP3 H2 HT 0.417000 1.00800 0 + 57621 TIP3 11119 TIP3 OH2 OT -0.834000 15.9994 0 + 57622 TIP3 11119 TIP3 H1 HT 0.417000 1.00800 0 + 57623 TIP3 11119 TIP3 H2 HT 0.417000 1.00800 0 + 57624 TIP3 11120 TIP3 OH2 OT -0.834000 15.9994 0 + 57625 TIP3 11120 TIP3 H1 HT 0.417000 1.00800 0 + 57626 TIP3 11120 TIP3 H2 HT 0.417000 1.00800 0 + 57627 TIP3 11121 TIP3 OH2 OT -0.834000 15.9994 0 + 57628 TIP3 11121 TIP3 H1 HT 0.417000 1.00800 0 + 57629 TIP3 11121 TIP3 H2 HT 0.417000 1.00800 0 + 57630 TIP3 11122 TIP3 OH2 OT -0.834000 15.9994 0 + 57631 TIP3 11122 TIP3 H1 HT 0.417000 1.00800 0 + 57632 TIP3 11122 TIP3 H2 HT 0.417000 1.00800 0 + 57633 TIP3 11123 TIP3 OH2 OT -0.834000 15.9994 0 + 57634 TIP3 11123 TIP3 H1 HT 0.417000 1.00800 0 + 57635 TIP3 11123 TIP3 H2 HT 0.417000 1.00800 0 + 57636 TIP3 11124 TIP3 OH2 OT -0.834000 15.9994 0 + 57637 TIP3 11124 TIP3 H1 HT 0.417000 1.00800 0 + 57638 TIP3 11124 TIP3 H2 HT 0.417000 1.00800 0 + 57639 TIP3 11125 TIP3 OH2 OT -0.834000 15.9994 0 + 57640 TIP3 11125 TIP3 H1 HT 0.417000 1.00800 0 + 57641 TIP3 11125 TIP3 H2 HT 0.417000 1.00800 0 + 57642 TIP3 11126 TIP3 OH2 OT -0.834000 15.9994 0 + 57643 TIP3 11126 TIP3 H1 HT 0.417000 1.00800 0 + 57644 TIP3 11126 TIP3 H2 HT 0.417000 1.00800 0 + 57645 TIP3 11127 TIP3 OH2 OT -0.834000 15.9994 0 + 57646 TIP3 11127 TIP3 H1 HT 0.417000 1.00800 0 + 57647 TIP3 11127 TIP3 H2 HT 0.417000 1.00800 0 + 57648 TIP3 11128 TIP3 OH2 OT -0.834000 15.9994 0 + 57649 TIP3 11128 TIP3 H1 HT 0.417000 1.00800 0 + 57650 TIP3 11128 TIP3 H2 HT 0.417000 1.00800 0 + 57651 TIP3 11129 TIP3 OH2 OT -0.834000 15.9994 0 + 57652 TIP3 11129 TIP3 H1 HT 0.417000 1.00800 0 + 57653 TIP3 11129 TIP3 H2 HT 0.417000 1.00800 0 + 57654 TIP3 11130 TIP3 OH2 OT -0.834000 15.9994 0 + 57655 TIP3 11130 TIP3 H1 HT 0.417000 1.00800 0 + 57656 TIP3 11130 TIP3 H2 HT 0.417000 1.00800 0 + 57657 TIP3 11131 TIP3 OH2 OT -0.834000 15.9994 0 + 57658 TIP3 11131 TIP3 H1 HT 0.417000 1.00800 0 + 57659 TIP3 11131 TIP3 H2 HT 0.417000 1.00800 0 + 57660 TIP3 11132 TIP3 OH2 OT -0.834000 15.9994 0 + 57661 TIP3 11132 TIP3 H1 HT 0.417000 1.00800 0 + 57662 TIP3 11132 TIP3 H2 HT 0.417000 1.00800 0 + 57663 TIP3 11133 TIP3 OH2 OT -0.834000 15.9994 0 + 57664 TIP3 11133 TIP3 H1 HT 0.417000 1.00800 0 + 57665 TIP3 11133 TIP3 H2 HT 0.417000 1.00800 0 + 57666 TIP3 11134 TIP3 OH2 OT -0.834000 15.9994 0 + 57667 TIP3 11134 TIP3 H1 HT 0.417000 1.00800 0 + 57668 TIP3 11134 TIP3 H2 HT 0.417000 1.00800 0 + 57669 TIP3 11135 TIP3 OH2 OT -0.834000 15.9994 0 + 57670 TIP3 11135 TIP3 H1 HT 0.417000 1.00800 0 + 57671 TIP3 11135 TIP3 H2 HT 0.417000 1.00800 0 + 57672 TIP3 11136 TIP3 OH2 OT -0.834000 15.9994 0 + 57673 TIP3 11136 TIP3 H1 HT 0.417000 1.00800 0 + 57674 TIP3 11136 TIP3 H2 HT 0.417000 1.00800 0 + 57675 TIP3 11137 TIP3 OH2 OT -0.834000 15.9994 0 + 57676 TIP3 11137 TIP3 H1 HT 0.417000 1.00800 0 + 57677 TIP3 11137 TIP3 H2 HT 0.417000 1.00800 0 + 57678 TIP3 11138 TIP3 OH2 OT -0.834000 15.9994 0 + 57679 TIP3 11138 TIP3 H1 HT 0.417000 1.00800 0 + 57680 TIP3 11138 TIP3 H2 HT 0.417000 1.00800 0 + 57681 TIP3 11139 TIP3 OH2 OT -0.834000 15.9994 0 + 57682 TIP3 11139 TIP3 H1 HT 0.417000 1.00800 0 + 57683 TIP3 11139 TIP3 H2 HT 0.417000 1.00800 0 + 57684 TIP3 11140 TIP3 OH2 OT -0.834000 15.9994 0 + 57685 TIP3 11140 TIP3 H1 HT 0.417000 1.00800 0 + 57686 TIP3 11140 TIP3 H2 HT 0.417000 1.00800 0 + 57687 TIP3 11141 TIP3 OH2 OT -0.834000 15.9994 0 + 57688 TIP3 11141 TIP3 H1 HT 0.417000 1.00800 0 + 57689 TIP3 11141 TIP3 H2 HT 0.417000 1.00800 0 + 57690 TIP3 11142 TIP3 OH2 OT -0.834000 15.9994 0 + 57691 TIP3 11142 TIP3 H1 HT 0.417000 1.00800 0 + 57692 TIP3 11142 TIP3 H2 HT 0.417000 1.00800 0 + 57693 TIP3 11143 TIP3 OH2 OT -0.834000 15.9994 0 + 57694 TIP3 11143 TIP3 H1 HT 0.417000 1.00800 0 + 57695 TIP3 11143 TIP3 H2 HT 0.417000 1.00800 0 + 57696 TIP3 11144 TIP3 OH2 OT -0.834000 15.9994 0 + 57697 TIP3 11144 TIP3 H1 HT 0.417000 1.00800 0 + 57698 TIP3 11144 TIP3 H2 HT 0.417000 1.00800 0 + 57699 TIP3 11145 TIP3 OH2 OT -0.834000 15.9994 0 + 57700 TIP3 11145 TIP3 H1 HT 0.417000 1.00800 0 + 57701 TIP3 11145 TIP3 H2 HT 0.417000 1.00800 0 + 57702 TIP3 11146 TIP3 OH2 OT -0.834000 15.9994 0 + 57703 TIP3 11146 TIP3 H1 HT 0.417000 1.00800 0 + 57704 TIP3 11146 TIP3 H2 HT 0.417000 1.00800 0 + 57705 TIP3 11147 TIP3 OH2 OT -0.834000 15.9994 0 + 57706 TIP3 11147 TIP3 H1 HT 0.417000 1.00800 0 + 57707 TIP3 11147 TIP3 H2 HT 0.417000 1.00800 0 + 57708 TIP3 11148 TIP3 OH2 OT -0.834000 15.9994 0 + 57709 TIP3 11148 TIP3 H1 HT 0.417000 1.00800 0 + 57710 TIP3 11148 TIP3 H2 HT 0.417000 1.00800 0 + 57711 TIP3 11149 TIP3 OH2 OT -0.834000 15.9994 0 + 57712 TIP3 11149 TIP3 H1 HT 0.417000 1.00800 0 + 57713 TIP3 11149 TIP3 H2 HT 0.417000 1.00800 0 + 57714 TIP3 11150 TIP3 OH2 OT -0.834000 15.9994 0 + 57715 TIP3 11150 TIP3 H1 HT 0.417000 1.00800 0 + 57716 TIP3 11150 TIP3 H2 HT 0.417000 1.00800 0 + 57717 TIP3 11151 TIP3 OH2 OT -0.834000 15.9994 0 + 57718 TIP3 11151 TIP3 H1 HT 0.417000 1.00800 0 + 57719 TIP3 11151 TIP3 H2 HT 0.417000 1.00800 0 + 57720 TIP3 11152 TIP3 OH2 OT -0.834000 15.9994 0 + 57721 TIP3 11152 TIP3 H1 HT 0.417000 1.00800 0 + 57722 TIP3 11152 TIP3 H2 HT 0.417000 1.00800 0 + 57723 TIP3 11153 TIP3 OH2 OT -0.834000 15.9994 0 + 57724 TIP3 11153 TIP3 H1 HT 0.417000 1.00800 0 + 57725 TIP3 11153 TIP3 H2 HT 0.417000 1.00800 0 + 57726 TIP3 11154 TIP3 OH2 OT -0.834000 15.9994 0 + 57727 TIP3 11154 TIP3 H1 HT 0.417000 1.00800 0 + 57728 TIP3 11154 TIP3 H2 HT 0.417000 1.00800 0 + 57729 TIP3 11155 TIP3 OH2 OT -0.834000 15.9994 0 + 57730 TIP3 11155 TIP3 H1 HT 0.417000 1.00800 0 + 57731 TIP3 11155 TIP3 H2 HT 0.417000 1.00800 0 + 57732 TIP3 11156 TIP3 OH2 OT -0.834000 15.9994 0 + 57733 TIP3 11156 TIP3 H1 HT 0.417000 1.00800 0 + 57734 TIP3 11156 TIP3 H2 HT 0.417000 1.00800 0 + 57735 TIP3 11157 TIP3 OH2 OT -0.834000 15.9994 0 + 57736 TIP3 11157 TIP3 H1 HT 0.417000 1.00800 0 + 57737 TIP3 11157 TIP3 H2 HT 0.417000 1.00800 0 + 57738 TIP3 11158 TIP3 OH2 OT -0.834000 15.9994 0 + 57739 TIP3 11158 TIP3 H1 HT 0.417000 1.00800 0 + 57740 TIP3 11158 TIP3 H2 HT 0.417000 1.00800 0 + 57741 TIP3 11159 TIP3 OH2 OT -0.834000 15.9994 0 + 57742 TIP3 11159 TIP3 H1 HT 0.417000 1.00800 0 + 57743 TIP3 11159 TIP3 H2 HT 0.417000 1.00800 0 + 57744 TIP3 11160 TIP3 OH2 OT -0.834000 15.9994 0 + 57745 TIP3 11160 TIP3 H1 HT 0.417000 1.00800 0 + 57746 TIP3 11160 TIP3 H2 HT 0.417000 1.00800 0 + 57747 TIP3 11161 TIP3 OH2 OT -0.834000 15.9994 0 + 57748 TIP3 11161 TIP3 H1 HT 0.417000 1.00800 0 + 57749 TIP3 11161 TIP3 H2 HT 0.417000 1.00800 0 + 57750 TIP3 11162 TIP3 OH2 OT -0.834000 15.9994 0 + 57751 TIP3 11162 TIP3 H1 HT 0.417000 1.00800 0 + 57752 TIP3 11162 TIP3 H2 HT 0.417000 1.00800 0 + 57753 TIP3 11163 TIP3 OH2 OT -0.834000 15.9994 0 + 57754 TIP3 11163 TIP3 H1 HT 0.417000 1.00800 0 + 57755 TIP3 11163 TIP3 H2 HT 0.417000 1.00800 0 + 57756 TIP3 11164 TIP3 OH2 OT -0.834000 15.9994 0 + 57757 TIP3 11164 TIP3 H1 HT 0.417000 1.00800 0 + 57758 TIP3 11164 TIP3 H2 HT 0.417000 1.00800 0 + 57759 TIP3 11165 TIP3 OH2 OT -0.834000 15.9994 0 + 57760 TIP3 11165 TIP3 H1 HT 0.417000 1.00800 0 + 57761 TIP3 11165 TIP3 H2 HT 0.417000 1.00800 0 + 57762 TIP3 11166 TIP3 OH2 OT -0.834000 15.9994 0 + 57763 TIP3 11166 TIP3 H1 HT 0.417000 1.00800 0 + 57764 TIP3 11166 TIP3 H2 HT 0.417000 1.00800 0 + 57765 TIP3 11167 TIP3 OH2 OT -0.834000 15.9994 0 + 57766 TIP3 11167 TIP3 H1 HT 0.417000 1.00800 0 + 57767 TIP3 11167 TIP3 H2 HT 0.417000 1.00800 0 + 57768 TIP3 11168 TIP3 OH2 OT -0.834000 15.9994 0 + 57769 TIP3 11168 TIP3 H1 HT 0.417000 1.00800 0 + 57770 TIP3 11168 TIP3 H2 HT 0.417000 1.00800 0 + 57771 TIP3 11169 TIP3 OH2 OT -0.834000 15.9994 0 + 57772 TIP3 11169 TIP3 H1 HT 0.417000 1.00800 0 + 57773 TIP3 11169 TIP3 H2 HT 0.417000 1.00800 0 + 57774 TIP3 11170 TIP3 OH2 OT -0.834000 15.9994 0 + 57775 TIP3 11170 TIP3 H1 HT 0.417000 1.00800 0 + 57776 TIP3 11170 TIP3 H2 HT 0.417000 1.00800 0 + 57777 TIP3 11171 TIP3 OH2 OT -0.834000 15.9994 0 + 57778 TIP3 11171 TIP3 H1 HT 0.417000 1.00800 0 + 57779 TIP3 11171 TIP3 H2 HT 0.417000 1.00800 0 + 57780 TIP3 11172 TIP3 OH2 OT -0.834000 15.9994 0 + 57781 TIP3 11172 TIP3 H1 HT 0.417000 1.00800 0 + 57782 TIP3 11172 TIP3 H2 HT 0.417000 1.00800 0 + 57783 TIP3 11173 TIP3 OH2 OT -0.834000 15.9994 0 + 57784 TIP3 11173 TIP3 H1 HT 0.417000 1.00800 0 + 57785 TIP3 11173 TIP3 H2 HT 0.417000 1.00800 0 + 57786 TIP3 11174 TIP3 OH2 OT -0.834000 15.9994 0 + 57787 TIP3 11174 TIP3 H1 HT 0.417000 1.00800 0 + 57788 TIP3 11174 TIP3 H2 HT 0.417000 1.00800 0 + 57789 TIP3 11175 TIP3 OH2 OT -0.834000 15.9994 0 + 57790 TIP3 11175 TIP3 H1 HT 0.417000 1.00800 0 + 57791 TIP3 11175 TIP3 H2 HT 0.417000 1.00800 0 + 57792 TIP3 11176 TIP3 OH2 OT -0.834000 15.9994 0 + 57793 TIP3 11176 TIP3 H1 HT 0.417000 1.00800 0 + 57794 TIP3 11176 TIP3 H2 HT 0.417000 1.00800 0 + 57795 TIP3 11177 TIP3 OH2 OT -0.834000 15.9994 0 + 57796 TIP3 11177 TIP3 H1 HT 0.417000 1.00800 0 + 57797 TIP3 11177 TIP3 H2 HT 0.417000 1.00800 0 + 57798 TIP3 11178 TIP3 OH2 OT -0.834000 15.9994 0 + 57799 TIP3 11178 TIP3 H1 HT 0.417000 1.00800 0 + 57800 TIP3 11178 TIP3 H2 HT 0.417000 1.00800 0 + 57801 TIP3 11179 TIP3 OH2 OT -0.834000 15.9994 0 + 57802 TIP3 11179 TIP3 H1 HT 0.417000 1.00800 0 + 57803 TIP3 11179 TIP3 H2 HT 0.417000 1.00800 0 + 57804 TIP3 11180 TIP3 OH2 OT -0.834000 15.9994 0 + 57805 TIP3 11180 TIP3 H1 HT 0.417000 1.00800 0 + 57806 TIP3 11180 TIP3 H2 HT 0.417000 1.00800 0 + 57807 TIP3 11181 TIP3 OH2 OT -0.834000 15.9994 0 + 57808 TIP3 11181 TIP3 H1 HT 0.417000 1.00800 0 + 57809 TIP3 11181 TIP3 H2 HT 0.417000 1.00800 0 + 57810 TIP3 11182 TIP3 OH2 OT -0.834000 15.9994 0 + 57811 TIP3 11182 TIP3 H1 HT 0.417000 1.00800 0 + 57812 TIP3 11182 TIP3 H2 HT 0.417000 1.00800 0 + 57813 TIP3 11183 TIP3 OH2 OT -0.834000 15.9994 0 + 57814 TIP3 11183 TIP3 H1 HT 0.417000 1.00800 0 + 57815 TIP3 11183 TIP3 H2 HT 0.417000 1.00800 0 + 57816 TIP3 11184 TIP3 OH2 OT -0.834000 15.9994 0 + 57817 TIP3 11184 TIP3 H1 HT 0.417000 1.00800 0 + 57818 TIP3 11184 TIP3 H2 HT 0.417000 1.00800 0 + 57819 TIP3 11185 TIP3 OH2 OT -0.834000 15.9994 0 + 57820 TIP3 11185 TIP3 H1 HT 0.417000 1.00800 0 + 57821 TIP3 11185 TIP3 H2 HT 0.417000 1.00800 0 + 57822 TIP3 11186 TIP3 OH2 OT -0.834000 15.9994 0 + 57823 TIP3 11186 TIP3 H1 HT 0.417000 1.00800 0 + 57824 TIP3 11186 TIP3 H2 HT 0.417000 1.00800 0 + 57825 TIP3 11187 TIP3 OH2 OT -0.834000 15.9994 0 + 57826 TIP3 11187 TIP3 H1 HT 0.417000 1.00800 0 + 57827 TIP3 11187 TIP3 H2 HT 0.417000 1.00800 0 + 57828 TIP3 11188 TIP3 OH2 OT -0.834000 15.9994 0 + 57829 TIP3 11188 TIP3 H1 HT 0.417000 1.00800 0 + 57830 TIP3 11188 TIP3 H2 HT 0.417000 1.00800 0 + 57831 TIP3 11189 TIP3 OH2 OT -0.834000 15.9994 0 + 57832 TIP3 11189 TIP3 H1 HT 0.417000 1.00800 0 + 57833 TIP3 11189 TIP3 H2 HT 0.417000 1.00800 0 + 57834 TIP3 11190 TIP3 OH2 OT -0.834000 15.9994 0 + 57835 TIP3 11190 TIP3 H1 HT 0.417000 1.00800 0 + 57836 TIP3 11190 TIP3 H2 HT 0.417000 1.00800 0 + 57837 TIP3 11191 TIP3 OH2 OT -0.834000 15.9994 0 + 57838 TIP3 11191 TIP3 H1 HT 0.417000 1.00800 0 + 57839 TIP3 11191 TIP3 H2 HT 0.417000 1.00800 0 + 57840 TIP3 11192 TIP3 OH2 OT -0.834000 15.9994 0 + 57841 TIP3 11192 TIP3 H1 HT 0.417000 1.00800 0 + 57842 TIP3 11192 TIP3 H2 HT 0.417000 1.00800 0 + 57843 TIP3 11193 TIP3 OH2 OT -0.834000 15.9994 0 + 57844 TIP3 11193 TIP3 H1 HT 0.417000 1.00800 0 + 57845 TIP3 11193 TIP3 H2 HT 0.417000 1.00800 0 + 57846 TIP3 11194 TIP3 OH2 OT -0.834000 15.9994 0 + 57847 TIP3 11194 TIP3 H1 HT 0.417000 1.00800 0 + 57848 TIP3 11194 TIP3 H2 HT 0.417000 1.00800 0 + 57849 TIP3 11195 TIP3 OH2 OT -0.834000 15.9994 0 + 57850 TIP3 11195 TIP3 H1 HT 0.417000 1.00800 0 + 57851 TIP3 11195 TIP3 H2 HT 0.417000 1.00800 0 + 57852 TIP3 11196 TIP3 OH2 OT -0.834000 15.9994 0 + 57853 TIP3 11196 TIP3 H1 HT 0.417000 1.00800 0 + 57854 TIP3 11196 TIP3 H2 HT 0.417000 1.00800 0 + 57855 TIP3 11197 TIP3 OH2 OT -0.834000 15.9994 0 + 57856 TIP3 11197 TIP3 H1 HT 0.417000 1.00800 0 + 57857 TIP3 11197 TIP3 H2 HT 0.417000 1.00800 0 + 57858 TIP3 11198 TIP3 OH2 OT -0.834000 15.9994 0 + 57859 TIP3 11198 TIP3 H1 HT 0.417000 1.00800 0 + 57860 TIP3 11198 TIP3 H2 HT 0.417000 1.00800 0 + 57861 TIP3 11199 TIP3 OH2 OT -0.834000 15.9994 0 + 57862 TIP3 11199 TIP3 H1 HT 0.417000 1.00800 0 + 57863 TIP3 11199 TIP3 H2 HT 0.417000 1.00800 0 + 57864 TIP3 11200 TIP3 OH2 OT -0.834000 15.9994 0 + 57865 TIP3 11200 TIP3 H1 HT 0.417000 1.00800 0 + 57866 TIP3 11200 TIP3 H2 HT 0.417000 1.00800 0 + 57867 TIP3 11201 TIP3 OH2 OT -0.834000 15.9994 0 + 57868 TIP3 11201 TIP3 H1 HT 0.417000 1.00800 0 + 57869 TIP3 11201 TIP3 H2 HT 0.417000 1.00800 0 + 57870 TIP3 11202 TIP3 OH2 OT -0.834000 15.9994 0 + 57871 TIP3 11202 TIP3 H1 HT 0.417000 1.00800 0 + 57872 TIP3 11202 TIP3 H2 HT 0.417000 1.00800 0 + 57873 TIP3 11203 TIP3 OH2 OT -0.834000 15.9994 0 + 57874 TIP3 11203 TIP3 H1 HT 0.417000 1.00800 0 + 57875 TIP3 11203 TIP3 H2 HT 0.417000 1.00800 0 + 57876 TIP3 11204 TIP3 OH2 OT -0.834000 15.9994 0 + 57877 TIP3 11204 TIP3 H1 HT 0.417000 1.00800 0 + 57878 TIP3 11204 TIP3 H2 HT 0.417000 1.00800 0 + 57879 TIP3 11205 TIP3 OH2 OT -0.834000 15.9994 0 + 57880 TIP3 11205 TIP3 H1 HT 0.417000 1.00800 0 + 57881 TIP3 11205 TIP3 H2 HT 0.417000 1.00800 0 + 57882 TIP3 11206 TIP3 OH2 OT -0.834000 15.9994 0 + 57883 TIP3 11206 TIP3 H1 HT 0.417000 1.00800 0 + 57884 TIP3 11206 TIP3 H2 HT 0.417000 1.00800 0 + 57885 TIP3 11207 TIP3 OH2 OT -0.834000 15.9994 0 + 57886 TIP3 11207 TIP3 H1 HT 0.417000 1.00800 0 + 57887 TIP3 11207 TIP3 H2 HT 0.417000 1.00800 0 + 57888 TIP3 11208 TIP3 OH2 OT -0.834000 15.9994 0 + 57889 TIP3 11208 TIP3 H1 HT 0.417000 1.00800 0 + 57890 TIP3 11208 TIP3 H2 HT 0.417000 1.00800 0 + 57891 TIP3 11209 TIP3 OH2 OT -0.834000 15.9994 0 + 57892 TIP3 11209 TIP3 H1 HT 0.417000 1.00800 0 + 57893 TIP3 11209 TIP3 H2 HT 0.417000 1.00800 0 + 57894 TIP3 11210 TIP3 OH2 OT -0.834000 15.9994 0 + 57895 TIP3 11210 TIP3 H1 HT 0.417000 1.00800 0 + 57896 TIP3 11210 TIP3 H2 HT 0.417000 1.00800 0 + 57897 TIP3 11211 TIP3 OH2 OT -0.834000 15.9994 0 + 57898 TIP3 11211 TIP3 H1 HT 0.417000 1.00800 0 + 57899 TIP3 11211 TIP3 H2 HT 0.417000 1.00800 0 + 57900 TIP3 11212 TIP3 OH2 OT -0.834000 15.9994 0 + 57901 TIP3 11212 TIP3 H1 HT 0.417000 1.00800 0 + 57902 TIP3 11212 TIP3 H2 HT 0.417000 1.00800 0 + 57903 TIP3 11213 TIP3 OH2 OT -0.834000 15.9994 0 + 57904 TIP3 11213 TIP3 H1 HT 0.417000 1.00800 0 + 57905 TIP3 11213 TIP3 H2 HT 0.417000 1.00800 0 + 57906 TIP3 11214 TIP3 OH2 OT -0.834000 15.9994 0 + 57907 TIP3 11214 TIP3 H1 HT 0.417000 1.00800 0 + 57908 TIP3 11214 TIP3 H2 HT 0.417000 1.00800 0 + 57909 TIP3 11215 TIP3 OH2 OT -0.834000 15.9994 0 + 57910 TIP3 11215 TIP3 H1 HT 0.417000 1.00800 0 + 57911 TIP3 11215 TIP3 H2 HT 0.417000 1.00800 0 + 57912 TIP3 11216 TIP3 OH2 OT -0.834000 15.9994 0 + 57913 TIP3 11216 TIP3 H1 HT 0.417000 1.00800 0 + 57914 TIP3 11216 TIP3 H2 HT 0.417000 1.00800 0 + 57915 TIP3 11217 TIP3 OH2 OT -0.834000 15.9994 0 + 57916 TIP3 11217 TIP3 H1 HT 0.417000 1.00800 0 + 57917 TIP3 11217 TIP3 H2 HT 0.417000 1.00800 0 + 57918 TIP3 11218 TIP3 OH2 OT -0.834000 15.9994 0 + 57919 TIP3 11218 TIP3 H1 HT 0.417000 1.00800 0 + 57920 TIP3 11218 TIP3 H2 HT 0.417000 1.00800 0 + 57921 TIP3 11219 TIP3 OH2 OT -0.834000 15.9994 0 + 57922 TIP3 11219 TIP3 H1 HT 0.417000 1.00800 0 + 57923 TIP3 11219 TIP3 H2 HT 0.417000 1.00800 0 + 57924 TIP3 11220 TIP3 OH2 OT -0.834000 15.9994 0 + 57925 TIP3 11220 TIP3 H1 HT 0.417000 1.00800 0 + 57926 TIP3 11220 TIP3 H2 HT 0.417000 1.00800 0 + 57927 TIP3 11221 TIP3 OH2 OT -0.834000 15.9994 0 + 57928 TIP3 11221 TIP3 H1 HT 0.417000 1.00800 0 + 57929 TIP3 11221 TIP3 H2 HT 0.417000 1.00800 0 + 57930 TIP3 11222 TIP3 OH2 OT -0.834000 15.9994 0 + 57931 TIP3 11222 TIP3 H1 HT 0.417000 1.00800 0 + 57932 TIP3 11222 TIP3 H2 HT 0.417000 1.00800 0 + 57933 TIP3 11223 TIP3 OH2 OT -0.834000 15.9994 0 + 57934 TIP3 11223 TIP3 H1 HT 0.417000 1.00800 0 + 57935 TIP3 11223 TIP3 H2 HT 0.417000 1.00800 0 + 57936 TIP3 11224 TIP3 OH2 OT -0.834000 15.9994 0 + 57937 TIP3 11224 TIP3 H1 HT 0.417000 1.00800 0 + 57938 TIP3 11224 TIP3 H2 HT 0.417000 1.00800 0 + 57939 TIP3 11225 TIP3 OH2 OT -0.834000 15.9994 0 + 57940 TIP3 11225 TIP3 H1 HT 0.417000 1.00800 0 + 57941 TIP3 11225 TIP3 H2 HT 0.417000 1.00800 0 + 57942 TIP3 11226 TIP3 OH2 OT -0.834000 15.9994 0 + 57943 TIP3 11226 TIP3 H1 HT 0.417000 1.00800 0 + 57944 TIP3 11226 TIP3 H2 HT 0.417000 1.00800 0 + 57945 TIP3 11227 TIP3 OH2 OT -0.834000 15.9994 0 + 57946 TIP3 11227 TIP3 H1 HT 0.417000 1.00800 0 + 57947 TIP3 11227 TIP3 H2 HT 0.417000 1.00800 0 + 57948 TIP3 11228 TIP3 OH2 OT -0.834000 15.9994 0 + 57949 TIP3 11228 TIP3 H1 HT 0.417000 1.00800 0 + 57950 TIP3 11228 TIP3 H2 HT 0.417000 1.00800 0 + 57951 TIP3 11229 TIP3 OH2 OT -0.834000 15.9994 0 + 57952 TIP3 11229 TIP3 H1 HT 0.417000 1.00800 0 + 57953 TIP3 11229 TIP3 H2 HT 0.417000 1.00800 0 + 57954 TIP3 11230 TIP3 OH2 OT -0.834000 15.9994 0 + 57955 TIP3 11230 TIP3 H1 HT 0.417000 1.00800 0 + 57956 TIP3 11230 TIP3 H2 HT 0.417000 1.00800 0 + 57957 TIP3 11231 TIP3 OH2 OT -0.834000 15.9994 0 + 57958 TIP3 11231 TIP3 H1 HT 0.417000 1.00800 0 + 57959 TIP3 11231 TIP3 H2 HT 0.417000 1.00800 0 + 57960 TIP3 11232 TIP3 OH2 OT -0.834000 15.9994 0 + 57961 TIP3 11232 TIP3 H1 HT 0.417000 1.00800 0 + 57962 TIP3 11232 TIP3 H2 HT 0.417000 1.00800 0 + 57963 TIP3 11233 TIP3 OH2 OT -0.834000 15.9994 0 + 57964 TIP3 11233 TIP3 H1 HT 0.417000 1.00800 0 + 57965 TIP3 11233 TIP3 H2 HT 0.417000 1.00800 0 + 57966 TIP3 11234 TIP3 OH2 OT -0.834000 15.9994 0 + 57967 TIP3 11234 TIP3 H1 HT 0.417000 1.00800 0 + 57968 TIP3 11234 TIP3 H2 HT 0.417000 1.00800 0 + 57969 TIP3 11235 TIP3 OH2 OT -0.834000 15.9994 0 + 57970 TIP3 11235 TIP3 H1 HT 0.417000 1.00800 0 + 57971 TIP3 11235 TIP3 H2 HT 0.417000 1.00800 0 + 57972 TIP3 11236 TIP3 OH2 OT -0.834000 15.9994 0 + 57973 TIP3 11236 TIP3 H1 HT 0.417000 1.00800 0 + 57974 TIP3 11236 TIP3 H2 HT 0.417000 1.00800 0 + 57975 TIP3 11237 TIP3 OH2 OT -0.834000 15.9994 0 + 57976 TIP3 11237 TIP3 H1 HT 0.417000 1.00800 0 + 57977 TIP3 11237 TIP3 H2 HT 0.417000 1.00800 0 + 57978 TIP3 11238 TIP3 OH2 OT -0.834000 15.9994 0 + 57979 TIP3 11238 TIP3 H1 HT 0.417000 1.00800 0 + 57980 TIP3 11238 TIP3 H2 HT 0.417000 1.00800 0 + 57981 TIP3 11239 TIP3 OH2 OT -0.834000 15.9994 0 + 57982 TIP3 11239 TIP3 H1 HT 0.417000 1.00800 0 + 57983 TIP3 11239 TIP3 H2 HT 0.417000 1.00800 0 + 57984 TIP3 11240 TIP3 OH2 OT -0.834000 15.9994 0 + 57985 TIP3 11240 TIP3 H1 HT 0.417000 1.00800 0 + 57986 TIP3 11240 TIP3 H2 HT 0.417000 1.00800 0 + 57987 TIP3 11241 TIP3 OH2 OT -0.834000 15.9994 0 + 57988 TIP3 11241 TIP3 H1 HT 0.417000 1.00800 0 + 57989 TIP3 11241 TIP3 H2 HT 0.417000 1.00800 0 + 57990 TIP3 11242 TIP3 OH2 OT -0.834000 15.9994 0 + 57991 TIP3 11242 TIP3 H1 HT 0.417000 1.00800 0 + 57992 TIP3 11242 TIP3 H2 HT 0.417000 1.00800 0 + 57993 TIP3 11243 TIP3 OH2 OT -0.834000 15.9994 0 + 57994 TIP3 11243 TIP3 H1 HT 0.417000 1.00800 0 + 57995 TIP3 11243 TIP3 H2 HT 0.417000 1.00800 0 + 57996 TIP3 11244 TIP3 OH2 OT -0.834000 15.9994 0 + 57997 TIP3 11244 TIP3 H1 HT 0.417000 1.00800 0 + 57998 TIP3 11244 TIP3 H2 HT 0.417000 1.00800 0 + 57999 TIP3 11245 TIP3 OH2 OT -0.834000 15.9994 0 + 58000 TIP3 11245 TIP3 H1 HT 0.417000 1.00800 0 + 58001 TIP3 11245 TIP3 H2 HT 0.417000 1.00800 0 + 58002 TIP3 11246 TIP3 OH2 OT -0.834000 15.9994 0 + 58003 TIP3 11246 TIP3 H1 HT 0.417000 1.00800 0 + 58004 TIP3 11246 TIP3 H2 HT 0.417000 1.00800 0 + 58005 TIP3 11247 TIP3 OH2 OT -0.834000 15.9994 0 + 58006 TIP3 11247 TIP3 H1 HT 0.417000 1.00800 0 + 58007 TIP3 11247 TIP3 H2 HT 0.417000 1.00800 0 + 58008 TIP3 11248 TIP3 OH2 OT -0.834000 15.9994 0 + 58009 TIP3 11248 TIP3 H1 HT 0.417000 1.00800 0 + 58010 TIP3 11248 TIP3 H2 HT 0.417000 1.00800 0 + 58011 TIP3 11249 TIP3 OH2 OT -0.834000 15.9994 0 + 58012 TIP3 11249 TIP3 H1 HT 0.417000 1.00800 0 + 58013 TIP3 11249 TIP3 H2 HT 0.417000 1.00800 0 + 58014 TIP3 11250 TIP3 OH2 OT -0.834000 15.9994 0 + 58015 TIP3 11250 TIP3 H1 HT 0.417000 1.00800 0 + 58016 TIP3 11250 TIP3 H2 HT 0.417000 1.00800 0 + 58017 TIP3 11251 TIP3 OH2 OT -0.834000 15.9994 0 + 58018 TIP3 11251 TIP3 H1 HT 0.417000 1.00800 0 + 58019 TIP3 11251 TIP3 H2 HT 0.417000 1.00800 0 + 58020 TIP3 11252 TIP3 OH2 OT -0.834000 15.9994 0 + 58021 TIP3 11252 TIP3 H1 HT 0.417000 1.00800 0 + 58022 TIP3 11252 TIP3 H2 HT 0.417000 1.00800 0 + 58023 TIP3 11253 TIP3 OH2 OT -0.834000 15.9994 0 + 58024 TIP3 11253 TIP3 H1 HT 0.417000 1.00800 0 + 58025 TIP3 11253 TIP3 H2 HT 0.417000 1.00800 0 + 58026 TIP3 11254 TIP3 OH2 OT -0.834000 15.9994 0 + 58027 TIP3 11254 TIP3 H1 HT 0.417000 1.00800 0 + 58028 TIP3 11254 TIP3 H2 HT 0.417000 1.00800 0 + 58029 TIP3 11255 TIP3 OH2 OT -0.834000 15.9994 0 + 58030 TIP3 11255 TIP3 H1 HT 0.417000 1.00800 0 + 58031 TIP3 11255 TIP3 H2 HT 0.417000 1.00800 0 + 58032 TIP3 11256 TIP3 OH2 OT -0.834000 15.9994 0 + 58033 TIP3 11256 TIP3 H1 HT 0.417000 1.00800 0 + 58034 TIP3 11256 TIP3 H2 HT 0.417000 1.00800 0 + 58035 TIP3 11257 TIP3 OH2 OT -0.834000 15.9994 0 + 58036 TIP3 11257 TIP3 H1 HT 0.417000 1.00800 0 + 58037 TIP3 11257 TIP3 H2 HT 0.417000 1.00800 0 + 58038 TIP3 11258 TIP3 OH2 OT -0.834000 15.9994 0 + 58039 TIP3 11258 TIP3 H1 HT 0.417000 1.00800 0 + 58040 TIP3 11258 TIP3 H2 HT 0.417000 1.00800 0 + 58041 TIP3 11259 TIP3 OH2 OT -0.834000 15.9994 0 + 58042 TIP3 11259 TIP3 H1 HT 0.417000 1.00800 0 + 58043 TIP3 11259 TIP3 H2 HT 0.417000 1.00800 0 + 58044 TIP3 11260 TIP3 OH2 OT -0.834000 15.9994 0 + 58045 TIP3 11260 TIP3 H1 HT 0.417000 1.00800 0 + 58046 TIP3 11260 TIP3 H2 HT 0.417000 1.00800 0 + 58047 TIP3 11261 TIP3 OH2 OT -0.834000 15.9994 0 + 58048 TIP3 11261 TIP3 H1 HT 0.417000 1.00800 0 + 58049 TIP3 11261 TIP3 H2 HT 0.417000 1.00800 0 + 58050 TIP3 11262 TIP3 OH2 OT -0.834000 15.9994 0 + 58051 TIP3 11262 TIP3 H1 HT 0.417000 1.00800 0 + 58052 TIP3 11262 TIP3 H2 HT 0.417000 1.00800 0 + 58053 TIP3 11263 TIP3 OH2 OT -0.834000 15.9994 0 + 58054 TIP3 11263 TIP3 H1 HT 0.417000 1.00800 0 + 58055 TIP3 11263 TIP3 H2 HT 0.417000 1.00800 0 + 58056 TIP3 11264 TIP3 OH2 OT -0.834000 15.9994 0 + 58057 TIP3 11264 TIP3 H1 HT 0.417000 1.00800 0 + 58058 TIP3 11264 TIP3 H2 HT 0.417000 1.00800 0 + 58059 TIP3 11265 TIP3 OH2 OT -0.834000 15.9994 0 + 58060 TIP3 11265 TIP3 H1 HT 0.417000 1.00800 0 + 58061 TIP3 11265 TIP3 H2 HT 0.417000 1.00800 0 + 58062 TIP3 11266 TIP3 OH2 OT -0.834000 15.9994 0 + 58063 TIP3 11266 TIP3 H1 HT 0.417000 1.00800 0 + 58064 TIP3 11266 TIP3 H2 HT 0.417000 1.00800 0 + 58065 TIP3 11267 TIP3 OH2 OT -0.834000 15.9994 0 + 58066 TIP3 11267 TIP3 H1 HT 0.417000 1.00800 0 + 58067 TIP3 11267 TIP3 H2 HT 0.417000 1.00800 0 + 58068 TIP3 11268 TIP3 OH2 OT -0.834000 15.9994 0 + 58069 TIP3 11268 TIP3 H1 HT 0.417000 1.00800 0 + 58070 TIP3 11268 TIP3 H2 HT 0.417000 1.00800 0 + 58071 TIP3 11269 TIP3 OH2 OT -0.834000 15.9994 0 + 58072 TIP3 11269 TIP3 H1 HT 0.417000 1.00800 0 + 58073 TIP3 11269 TIP3 H2 HT 0.417000 1.00800 0 + 58074 TIP3 11270 TIP3 OH2 OT -0.834000 15.9994 0 + 58075 TIP3 11270 TIP3 H1 HT 0.417000 1.00800 0 + 58076 TIP3 11270 TIP3 H2 HT 0.417000 1.00800 0 + 58077 TIP3 11271 TIP3 OH2 OT -0.834000 15.9994 0 + 58078 TIP3 11271 TIP3 H1 HT 0.417000 1.00800 0 + 58079 TIP3 11271 TIP3 H2 HT 0.417000 1.00800 0 + 58080 TIP3 11272 TIP3 OH2 OT -0.834000 15.9994 0 + 58081 TIP3 11272 TIP3 H1 HT 0.417000 1.00800 0 + 58082 TIP3 11272 TIP3 H2 HT 0.417000 1.00800 0 + 58083 TIP3 11273 TIP3 OH2 OT -0.834000 15.9994 0 + 58084 TIP3 11273 TIP3 H1 HT 0.417000 1.00800 0 + 58085 TIP3 11273 TIP3 H2 HT 0.417000 1.00800 0 + 58086 TIP3 11274 TIP3 OH2 OT -0.834000 15.9994 0 + 58087 TIP3 11274 TIP3 H1 HT 0.417000 1.00800 0 + 58088 TIP3 11274 TIP3 H2 HT 0.417000 1.00800 0 + 58089 TIP3 11275 TIP3 OH2 OT -0.834000 15.9994 0 + 58090 TIP3 11275 TIP3 H1 HT 0.417000 1.00800 0 + 58091 TIP3 11275 TIP3 H2 HT 0.417000 1.00800 0 + 58092 TIP3 11276 TIP3 OH2 OT -0.834000 15.9994 0 + 58093 TIP3 11276 TIP3 H1 HT 0.417000 1.00800 0 + 58094 TIP3 11276 TIP3 H2 HT 0.417000 1.00800 0 + 58095 TIP3 11277 TIP3 OH2 OT -0.834000 15.9994 0 + 58096 TIP3 11277 TIP3 H1 HT 0.417000 1.00800 0 + 58097 TIP3 11277 TIP3 H2 HT 0.417000 1.00800 0 + 58098 TIP3 11278 TIP3 OH2 OT -0.834000 15.9994 0 + 58099 TIP3 11278 TIP3 H1 HT 0.417000 1.00800 0 + 58100 TIP3 11278 TIP3 H2 HT 0.417000 1.00800 0 + 58101 TIP3 11279 TIP3 OH2 OT -0.834000 15.9994 0 + 58102 TIP3 11279 TIP3 H1 HT 0.417000 1.00800 0 + 58103 TIP3 11279 TIP3 H2 HT 0.417000 1.00800 0 + 58104 TIP3 11280 TIP3 OH2 OT -0.834000 15.9994 0 + 58105 TIP3 11280 TIP3 H1 HT 0.417000 1.00800 0 + 58106 TIP3 11280 TIP3 H2 HT 0.417000 1.00800 0 + 58107 TIP3 11281 TIP3 OH2 OT -0.834000 15.9994 0 + 58108 TIP3 11281 TIP3 H1 HT 0.417000 1.00800 0 + 58109 TIP3 11281 TIP3 H2 HT 0.417000 1.00800 0 + 58110 TIP3 11282 TIP3 OH2 OT -0.834000 15.9994 0 + 58111 TIP3 11282 TIP3 H1 HT 0.417000 1.00800 0 + 58112 TIP3 11282 TIP3 H2 HT 0.417000 1.00800 0 + 58113 TIP3 11283 TIP3 OH2 OT -0.834000 15.9994 0 + 58114 TIP3 11283 TIP3 H1 HT 0.417000 1.00800 0 + 58115 TIP3 11283 TIP3 H2 HT 0.417000 1.00800 0 + 58116 TIP3 11284 TIP3 OH2 OT -0.834000 15.9994 0 + 58117 TIP3 11284 TIP3 H1 HT 0.417000 1.00800 0 + 58118 TIP3 11284 TIP3 H2 HT 0.417000 1.00800 0 + 58119 TIP3 11285 TIP3 OH2 OT -0.834000 15.9994 0 + 58120 TIP3 11285 TIP3 H1 HT 0.417000 1.00800 0 + 58121 TIP3 11285 TIP3 H2 HT 0.417000 1.00800 0 + 58122 TIP3 11286 TIP3 OH2 OT -0.834000 15.9994 0 + 58123 TIP3 11286 TIP3 H1 HT 0.417000 1.00800 0 + 58124 TIP3 11286 TIP3 H2 HT 0.417000 1.00800 0 + 58125 TIP3 11287 TIP3 OH2 OT -0.834000 15.9994 0 + 58126 TIP3 11287 TIP3 H1 HT 0.417000 1.00800 0 + 58127 TIP3 11287 TIP3 H2 HT 0.417000 1.00800 0 + 58128 TIP3 11288 TIP3 OH2 OT -0.834000 15.9994 0 + 58129 TIP3 11288 TIP3 H1 HT 0.417000 1.00800 0 + 58130 TIP3 11288 TIP3 H2 HT 0.417000 1.00800 0 + 58131 TIP3 11289 TIP3 OH2 OT -0.834000 15.9994 0 + 58132 TIP3 11289 TIP3 H1 HT 0.417000 1.00800 0 + 58133 TIP3 11289 TIP3 H2 HT 0.417000 1.00800 0 + 58134 TIP3 11290 TIP3 OH2 OT -0.834000 15.9994 0 + 58135 TIP3 11290 TIP3 H1 HT 0.417000 1.00800 0 + 58136 TIP3 11290 TIP3 H2 HT 0.417000 1.00800 0 + 58137 TIP3 11291 TIP3 OH2 OT -0.834000 15.9994 0 + 58138 TIP3 11291 TIP3 H1 HT 0.417000 1.00800 0 + 58139 TIP3 11291 TIP3 H2 HT 0.417000 1.00800 0 + 58140 TIP3 11292 TIP3 OH2 OT -0.834000 15.9994 0 + 58141 TIP3 11292 TIP3 H1 HT 0.417000 1.00800 0 + 58142 TIP3 11292 TIP3 H2 HT 0.417000 1.00800 0 + 58143 TIP3 11293 TIP3 OH2 OT -0.834000 15.9994 0 + 58144 TIP3 11293 TIP3 H1 HT 0.417000 1.00800 0 + 58145 TIP3 11293 TIP3 H2 HT 0.417000 1.00800 0 + 58146 TIP3 11294 TIP3 OH2 OT -0.834000 15.9994 0 + 58147 TIP3 11294 TIP3 H1 HT 0.417000 1.00800 0 + 58148 TIP3 11294 TIP3 H2 HT 0.417000 1.00800 0 + 58149 TIP3 11295 TIP3 OH2 OT -0.834000 15.9994 0 + 58150 TIP3 11295 TIP3 H1 HT 0.417000 1.00800 0 + 58151 TIP3 11295 TIP3 H2 HT 0.417000 1.00800 0 + 58152 TIP3 11296 TIP3 OH2 OT -0.834000 15.9994 0 + 58153 TIP3 11296 TIP3 H1 HT 0.417000 1.00800 0 + 58154 TIP3 11296 TIP3 H2 HT 0.417000 1.00800 0 + 58155 TIP3 11297 TIP3 OH2 OT -0.834000 15.9994 0 + 58156 TIP3 11297 TIP3 H1 HT 0.417000 1.00800 0 + 58157 TIP3 11297 TIP3 H2 HT 0.417000 1.00800 0 + 58158 TIP3 11298 TIP3 OH2 OT -0.834000 15.9994 0 + 58159 TIP3 11298 TIP3 H1 HT 0.417000 1.00800 0 + 58160 TIP3 11298 TIP3 H2 HT 0.417000 1.00800 0 + 58161 TIP3 11299 TIP3 OH2 OT -0.834000 15.9994 0 + 58162 TIP3 11299 TIP3 H1 HT 0.417000 1.00800 0 + 58163 TIP3 11299 TIP3 H2 HT 0.417000 1.00800 0 + 58164 TIP3 11300 TIP3 OH2 OT -0.834000 15.9994 0 + 58165 TIP3 11300 TIP3 H1 HT 0.417000 1.00800 0 + 58166 TIP3 11300 TIP3 H2 HT 0.417000 1.00800 0 + 58167 TIP3 11301 TIP3 OH2 OT -0.834000 15.9994 0 + 58168 TIP3 11301 TIP3 H1 HT 0.417000 1.00800 0 + 58169 TIP3 11301 TIP3 H2 HT 0.417000 1.00800 0 + 58170 TIP3 11302 TIP3 OH2 OT -0.834000 15.9994 0 + 58171 TIP3 11302 TIP3 H1 HT 0.417000 1.00800 0 + 58172 TIP3 11302 TIP3 H2 HT 0.417000 1.00800 0 + 58173 TIP3 11303 TIP3 OH2 OT -0.834000 15.9994 0 + 58174 TIP3 11303 TIP3 H1 HT 0.417000 1.00800 0 + 58175 TIP3 11303 TIP3 H2 HT 0.417000 1.00800 0 + 58176 TIP3 11304 TIP3 OH2 OT -0.834000 15.9994 0 + 58177 TIP3 11304 TIP3 H1 HT 0.417000 1.00800 0 + 58178 TIP3 11304 TIP3 H2 HT 0.417000 1.00800 0 + 58179 TIP3 11305 TIP3 OH2 OT -0.834000 15.9994 0 + 58180 TIP3 11305 TIP3 H1 HT 0.417000 1.00800 0 + 58181 TIP3 11305 TIP3 H2 HT 0.417000 1.00800 0 + 58182 TIP3 11306 TIP3 OH2 OT -0.834000 15.9994 0 + 58183 TIP3 11306 TIP3 H1 HT 0.417000 1.00800 0 + 58184 TIP3 11306 TIP3 H2 HT 0.417000 1.00800 0 + 58185 TIP3 11307 TIP3 OH2 OT -0.834000 15.9994 0 + 58186 TIP3 11307 TIP3 H1 HT 0.417000 1.00800 0 + 58187 TIP3 11307 TIP3 H2 HT 0.417000 1.00800 0 + 58188 TIP3 11308 TIP3 OH2 OT -0.834000 15.9994 0 + 58189 TIP3 11308 TIP3 H1 HT 0.417000 1.00800 0 + 58190 TIP3 11308 TIP3 H2 HT 0.417000 1.00800 0 + 58191 TIP3 11309 TIP3 OH2 OT -0.834000 15.9994 0 + 58192 TIP3 11309 TIP3 H1 HT 0.417000 1.00800 0 + 58193 TIP3 11309 TIP3 H2 HT 0.417000 1.00800 0 + 58194 TIP3 11310 TIP3 OH2 OT -0.834000 15.9994 0 + 58195 TIP3 11310 TIP3 H1 HT 0.417000 1.00800 0 + 58196 TIP3 11310 TIP3 H2 HT 0.417000 1.00800 0 + 58197 TIP3 11311 TIP3 OH2 OT -0.834000 15.9994 0 + 58198 TIP3 11311 TIP3 H1 HT 0.417000 1.00800 0 + 58199 TIP3 11311 TIP3 H2 HT 0.417000 1.00800 0 + 58200 TIP3 11312 TIP3 OH2 OT -0.834000 15.9994 0 + 58201 TIP3 11312 TIP3 H1 HT 0.417000 1.00800 0 + 58202 TIP3 11312 TIP3 H2 HT 0.417000 1.00800 0 + 58203 TIP3 11313 TIP3 OH2 OT -0.834000 15.9994 0 + 58204 TIP3 11313 TIP3 H1 HT 0.417000 1.00800 0 + 58205 TIP3 11313 TIP3 H2 HT 0.417000 1.00800 0 + 58206 TIP3 11314 TIP3 OH2 OT -0.834000 15.9994 0 + 58207 TIP3 11314 TIP3 H1 HT 0.417000 1.00800 0 + 58208 TIP3 11314 TIP3 H2 HT 0.417000 1.00800 0 + 58209 TIP3 11315 TIP3 OH2 OT -0.834000 15.9994 0 + 58210 TIP3 11315 TIP3 H1 HT 0.417000 1.00800 0 + 58211 TIP3 11315 TIP3 H2 HT 0.417000 1.00800 0 + 58212 TIP3 11316 TIP3 OH2 OT -0.834000 15.9994 0 + 58213 TIP3 11316 TIP3 H1 HT 0.417000 1.00800 0 + 58214 TIP3 11316 TIP3 H2 HT 0.417000 1.00800 0 + 58215 TIP3 11317 TIP3 OH2 OT -0.834000 15.9994 0 + 58216 TIP3 11317 TIP3 H1 HT 0.417000 1.00800 0 + 58217 TIP3 11317 TIP3 H2 HT 0.417000 1.00800 0 + 58218 TIP3 11318 TIP3 OH2 OT -0.834000 15.9994 0 + 58219 TIP3 11318 TIP3 H1 HT 0.417000 1.00800 0 + 58220 TIP3 11318 TIP3 H2 HT 0.417000 1.00800 0 + 58221 TIP3 11319 TIP3 OH2 OT -0.834000 15.9994 0 + 58222 TIP3 11319 TIP3 H1 HT 0.417000 1.00800 0 + 58223 TIP3 11319 TIP3 H2 HT 0.417000 1.00800 0 + 58224 TIP3 11320 TIP3 OH2 OT -0.834000 15.9994 0 + 58225 TIP3 11320 TIP3 H1 HT 0.417000 1.00800 0 + 58226 TIP3 11320 TIP3 H2 HT 0.417000 1.00800 0 + 58227 TIP3 11321 TIP3 OH2 OT -0.834000 15.9994 0 + 58228 TIP3 11321 TIP3 H1 HT 0.417000 1.00800 0 + 58229 TIP3 11321 TIP3 H2 HT 0.417000 1.00800 0 + 58230 TIP3 11322 TIP3 OH2 OT -0.834000 15.9994 0 + 58231 TIP3 11322 TIP3 H1 HT 0.417000 1.00800 0 + 58232 TIP3 11322 TIP3 H2 HT 0.417000 1.00800 0 + 58233 TIP3 11323 TIP3 OH2 OT -0.834000 15.9994 0 + 58234 TIP3 11323 TIP3 H1 HT 0.417000 1.00800 0 + 58235 TIP3 11323 TIP3 H2 HT 0.417000 1.00800 0 + 58236 TIP3 11324 TIP3 OH2 OT -0.834000 15.9994 0 + 58237 TIP3 11324 TIP3 H1 HT 0.417000 1.00800 0 + 58238 TIP3 11324 TIP3 H2 HT 0.417000 1.00800 0 + 58239 TIP3 11325 TIP3 OH2 OT -0.834000 15.9994 0 + 58240 TIP3 11325 TIP3 H1 HT 0.417000 1.00800 0 + 58241 TIP3 11325 TIP3 H2 HT 0.417000 1.00800 0 + 58242 TIP3 11326 TIP3 OH2 OT -0.834000 15.9994 0 + 58243 TIP3 11326 TIP3 H1 HT 0.417000 1.00800 0 + 58244 TIP3 11326 TIP3 H2 HT 0.417000 1.00800 0 + 58245 TIP3 11327 TIP3 OH2 OT -0.834000 15.9994 0 + 58246 TIP3 11327 TIP3 H1 HT 0.417000 1.00800 0 + 58247 TIP3 11327 TIP3 H2 HT 0.417000 1.00800 0 + 58248 TIP3 11328 TIP3 OH2 OT -0.834000 15.9994 0 + 58249 TIP3 11328 TIP3 H1 HT 0.417000 1.00800 0 + 58250 TIP3 11328 TIP3 H2 HT 0.417000 1.00800 0 + 58251 TIP3 11329 TIP3 OH2 OT -0.834000 15.9994 0 + 58252 TIP3 11329 TIP3 H1 HT 0.417000 1.00800 0 + 58253 TIP3 11329 TIP3 H2 HT 0.417000 1.00800 0 + 58254 TIP3 11330 TIP3 OH2 OT -0.834000 15.9994 0 + 58255 TIP3 11330 TIP3 H1 HT 0.417000 1.00800 0 + 58256 TIP3 11330 TIP3 H2 HT 0.417000 1.00800 0 + 58257 TIP3 11331 TIP3 OH2 OT -0.834000 15.9994 0 + 58258 TIP3 11331 TIP3 H1 HT 0.417000 1.00800 0 + 58259 TIP3 11331 TIP3 H2 HT 0.417000 1.00800 0 + 58260 TIP3 11332 TIP3 OH2 OT -0.834000 15.9994 0 + 58261 TIP3 11332 TIP3 H1 HT 0.417000 1.00800 0 + 58262 TIP3 11332 TIP3 H2 HT 0.417000 1.00800 0 + 58263 TIP3 11333 TIP3 OH2 OT -0.834000 15.9994 0 + 58264 TIP3 11333 TIP3 H1 HT 0.417000 1.00800 0 + 58265 TIP3 11333 TIP3 H2 HT 0.417000 1.00800 0 + 58266 TIP3 11334 TIP3 OH2 OT -0.834000 15.9994 0 + 58267 TIP3 11334 TIP3 H1 HT 0.417000 1.00800 0 + 58268 TIP3 11334 TIP3 H2 HT 0.417000 1.00800 0 + 58269 TIP3 11335 TIP3 OH2 OT -0.834000 15.9994 0 + 58270 TIP3 11335 TIP3 H1 HT 0.417000 1.00800 0 + 58271 TIP3 11335 TIP3 H2 HT 0.417000 1.00800 0 + 58272 TIP3 11336 TIP3 OH2 OT -0.834000 15.9994 0 + 58273 TIP3 11336 TIP3 H1 HT 0.417000 1.00800 0 + 58274 TIP3 11336 TIP3 H2 HT 0.417000 1.00800 0 + 58275 TIP3 11337 TIP3 OH2 OT -0.834000 15.9994 0 + 58276 TIP3 11337 TIP3 H1 HT 0.417000 1.00800 0 + 58277 TIP3 11337 TIP3 H2 HT 0.417000 1.00800 0 + 58278 TIP3 11338 TIP3 OH2 OT -0.834000 15.9994 0 + 58279 TIP3 11338 TIP3 H1 HT 0.417000 1.00800 0 + 58280 TIP3 11338 TIP3 H2 HT 0.417000 1.00800 0 + 58281 TIP3 11339 TIP3 OH2 OT -0.834000 15.9994 0 + 58282 TIP3 11339 TIP3 H1 HT 0.417000 1.00800 0 + 58283 TIP3 11339 TIP3 H2 HT 0.417000 1.00800 0 + 58284 TIP3 11340 TIP3 OH2 OT -0.834000 15.9994 0 + 58285 TIP3 11340 TIP3 H1 HT 0.417000 1.00800 0 + 58286 TIP3 11340 TIP3 H2 HT 0.417000 1.00800 0 + 58287 TIP3 11341 TIP3 OH2 OT -0.834000 15.9994 0 + 58288 TIP3 11341 TIP3 H1 HT 0.417000 1.00800 0 + 58289 TIP3 11341 TIP3 H2 HT 0.417000 1.00800 0 + 58290 TIP3 11342 TIP3 OH2 OT -0.834000 15.9994 0 + 58291 TIP3 11342 TIP3 H1 HT 0.417000 1.00800 0 + 58292 TIP3 11342 TIP3 H2 HT 0.417000 1.00800 0 + 58293 TIP3 11343 TIP3 OH2 OT -0.834000 15.9994 0 + 58294 TIP3 11343 TIP3 H1 HT 0.417000 1.00800 0 + 58295 TIP3 11343 TIP3 H2 HT 0.417000 1.00800 0 + 58296 TIP3 11344 TIP3 OH2 OT -0.834000 15.9994 0 + 58297 TIP3 11344 TIP3 H1 HT 0.417000 1.00800 0 + 58298 TIP3 11344 TIP3 H2 HT 0.417000 1.00800 0 + 58299 TIP3 11345 TIP3 OH2 OT -0.834000 15.9994 0 + 58300 TIP3 11345 TIP3 H1 HT 0.417000 1.00800 0 + 58301 TIP3 11345 TIP3 H2 HT 0.417000 1.00800 0 + 58302 TIP3 11346 TIP3 OH2 OT -0.834000 15.9994 0 + 58303 TIP3 11346 TIP3 H1 HT 0.417000 1.00800 0 + 58304 TIP3 11346 TIP3 H2 HT 0.417000 1.00800 0 + 58305 TIP3 11347 TIP3 OH2 OT -0.834000 15.9994 0 + 58306 TIP3 11347 TIP3 H1 HT 0.417000 1.00800 0 + 58307 TIP3 11347 TIP3 H2 HT 0.417000 1.00800 0 + 58308 TIP3 11348 TIP3 OH2 OT -0.834000 15.9994 0 + 58309 TIP3 11348 TIP3 H1 HT 0.417000 1.00800 0 + 58310 TIP3 11348 TIP3 H2 HT 0.417000 1.00800 0 + 58311 TIP3 11349 TIP3 OH2 OT -0.834000 15.9994 0 + 58312 TIP3 11349 TIP3 H1 HT 0.417000 1.00800 0 + 58313 TIP3 11349 TIP3 H2 HT 0.417000 1.00800 0 + 58314 TIP3 11350 TIP3 OH2 OT -0.834000 15.9994 0 + 58315 TIP3 11350 TIP3 H1 HT 0.417000 1.00800 0 + 58316 TIP3 11350 TIP3 H2 HT 0.417000 1.00800 0 + 58317 TIP3 11351 TIP3 OH2 OT -0.834000 15.9994 0 + 58318 TIP3 11351 TIP3 H1 HT 0.417000 1.00800 0 + 58319 TIP3 11351 TIP3 H2 HT 0.417000 1.00800 0 + 58320 TIP3 11352 TIP3 OH2 OT -0.834000 15.9994 0 + 58321 TIP3 11352 TIP3 H1 HT 0.417000 1.00800 0 + 58322 TIP3 11352 TIP3 H2 HT 0.417000 1.00800 0 + 58323 TIP3 11353 TIP3 OH2 OT -0.834000 15.9994 0 + 58324 TIP3 11353 TIP3 H1 HT 0.417000 1.00800 0 + 58325 TIP3 11353 TIP3 H2 HT 0.417000 1.00800 0 + 58326 TIP3 11354 TIP3 OH2 OT -0.834000 15.9994 0 + 58327 TIP3 11354 TIP3 H1 HT 0.417000 1.00800 0 + 58328 TIP3 11354 TIP3 H2 HT 0.417000 1.00800 0 + 58329 TIP3 11355 TIP3 OH2 OT -0.834000 15.9994 0 + 58330 TIP3 11355 TIP3 H1 HT 0.417000 1.00800 0 + 58331 TIP3 11355 TIP3 H2 HT 0.417000 1.00800 0 + 58332 TIP3 11356 TIP3 OH2 OT -0.834000 15.9994 0 + 58333 TIP3 11356 TIP3 H1 HT 0.417000 1.00800 0 + 58334 TIP3 11356 TIP3 H2 HT 0.417000 1.00800 0 + 58335 TIP3 11357 TIP3 OH2 OT -0.834000 15.9994 0 + 58336 TIP3 11357 TIP3 H1 HT 0.417000 1.00800 0 + 58337 TIP3 11357 TIP3 H2 HT 0.417000 1.00800 0 + 58338 TIP3 11358 TIP3 OH2 OT -0.834000 15.9994 0 + 58339 TIP3 11358 TIP3 H1 HT 0.417000 1.00800 0 + 58340 TIP3 11358 TIP3 H2 HT 0.417000 1.00800 0 + 58341 TIP3 11359 TIP3 OH2 OT -0.834000 15.9994 0 + 58342 TIP3 11359 TIP3 H1 HT 0.417000 1.00800 0 + 58343 TIP3 11359 TIP3 H2 HT 0.417000 1.00800 0 + 58344 TIP3 11360 TIP3 OH2 OT -0.834000 15.9994 0 + 58345 TIP3 11360 TIP3 H1 HT 0.417000 1.00800 0 + 58346 TIP3 11360 TIP3 H2 HT 0.417000 1.00800 0 + 58347 TIP3 11361 TIP3 OH2 OT -0.834000 15.9994 0 + 58348 TIP3 11361 TIP3 H1 HT 0.417000 1.00800 0 + 58349 TIP3 11361 TIP3 H2 HT 0.417000 1.00800 0 + 58350 TIP3 11362 TIP3 OH2 OT -0.834000 15.9994 0 + 58351 TIP3 11362 TIP3 H1 HT 0.417000 1.00800 0 + 58352 TIP3 11362 TIP3 H2 HT 0.417000 1.00800 0 + 58353 TIP3 11363 TIP3 OH2 OT -0.834000 15.9994 0 + 58354 TIP3 11363 TIP3 H1 HT 0.417000 1.00800 0 + 58355 TIP3 11363 TIP3 H2 HT 0.417000 1.00800 0 + 58356 TIP3 11364 TIP3 OH2 OT -0.834000 15.9994 0 + 58357 TIP3 11364 TIP3 H1 HT 0.417000 1.00800 0 + 58358 TIP3 11364 TIP3 H2 HT 0.417000 1.00800 0 + 58359 TIP3 11365 TIP3 OH2 OT -0.834000 15.9994 0 + 58360 TIP3 11365 TIP3 H1 HT 0.417000 1.00800 0 + 58361 TIP3 11365 TIP3 H2 HT 0.417000 1.00800 0 + 58362 TIP3 11366 TIP3 OH2 OT -0.834000 15.9994 0 + 58363 TIP3 11366 TIP3 H1 HT 0.417000 1.00800 0 + 58364 TIP3 11366 TIP3 H2 HT 0.417000 1.00800 0 + 58365 TIP3 11367 TIP3 OH2 OT -0.834000 15.9994 0 + 58366 TIP3 11367 TIP3 H1 HT 0.417000 1.00800 0 + 58367 TIP3 11367 TIP3 H2 HT 0.417000 1.00800 0 + 58368 TIP3 11368 TIP3 OH2 OT -0.834000 15.9994 0 + 58369 TIP3 11368 TIP3 H1 HT 0.417000 1.00800 0 + 58370 TIP3 11368 TIP3 H2 HT 0.417000 1.00800 0 + 58371 TIP3 11369 TIP3 OH2 OT -0.834000 15.9994 0 + 58372 TIP3 11369 TIP3 H1 HT 0.417000 1.00800 0 + 58373 TIP3 11369 TIP3 H2 HT 0.417000 1.00800 0 + 58374 TIP3 11370 TIP3 OH2 OT -0.834000 15.9994 0 + 58375 TIP3 11370 TIP3 H1 HT 0.417000 1.00800 0 + 58376 TIP3 11370 TIP3 H2 HT 0.417000 1.00800 0 + 58377 TIP3 11371 TIP3 OH2 OT -0.834000 15.9994 0 + 58378 TIP3 11371 TIP3 H1 HT 0.417000 1.00800 0 + 58379 TIP3 11371 TIP3 H2 HT 0.417000 1.00800 0 + 58380 TIP3 11372 TIP3 OH2 OT -0.834000 15.9994 0 + 58381 TIP3 11372 TIP3 H1 HT 0.417000 1.00800 0 + 58382 TIP3 11372 TIP3 H2 HT 0.417000 1.00800 0 + 58383 TIP3 11373 TIP3 OH2 OT -0.834000 15.9994 0 + 58384 TIP3 11373 TIP3 H1 HT 0.417000 1.00800 0 + 58385 TIP3 11373 TIP3 H2 HT 0.417000 1.00800 0 + 58386 TIP3 11374 TIP3 OH2 OT -0.834000 15.9994 0 + 58387 TIP3 11374 TIP3 H1 HT 0.417000 1.00800 0 + 58388 TIP3 11374 TIP3 H2 HT 0.417000 1.00800 0 + 58389 TIP3 11375 TIP3 OH2 OT -0.834000 15.9994 0 + 58390 TIP3 11375 TIP3 H1 HT 0.417000 1.00800 0 + 58391 TIP3 11375 TIP3 H2 HT 0.417000 1.00800 0 + 58392 TIP3 11376 TIP3 OH2 OT -0.834000 15.9994 0 + 58393 TIP3 11376 TIP3 H1 HT 0.417000 1.00800 0 + 58394 TIP3 11376 TIP3 H2 HT 0.417000 1.00800 0 + 58395 TIP3 11377 TIP3 OH2 OT -0.834000 15.9994 0 + 58396 TIP3 11377 TIP3 H1 HT 0.417000 1.00800 0 + 58397 TIP3 11377 TIP3 H2 HT 0.417000 1.00800 0 + 58398 TIP3 11378 TIP3 OH2 OT -0.834000 15.9994 0 + 58399 TIP3 11378 TIP3 H1 HT 0.417000 1.00800 0 + 58400 TIP3 11378 TIP3 H2 HT 0.417000 1.00800 0 + 58401 TIP3 11379 TIP3 OH2 OT -0.834000 15.9994 0 + 58402 TIP3 11379 TIP3 H1 HT 0.417000 1.00800 0 + 58403 TIP3 11379 TIP3 H2 HT 0.417000 1.00800 0 + 58404 TIP3 11380 TIP3 OH2 OT -0.834000 15.9994 0 + 58405 TIP3 11380 TIP3 H1 HT 0.417000 1.00800 0 + 58406 TIP3 11380 TIP3 H2 HT 0.417000 1.00800 0 + 58407 TIP3 11381 TIP3 OH2 OT -0.834000 15.9994 0 + 58408 TIP3 11381 TIP3 H1 HT 0.417000 1.00800 0 + 58409 TIP3 11381 TIP3 H2 HT 0.417000 1.00800 0 + 58410 TIP3 11382 TIP3 OH2 OT -0.834000 15.9994 0 + 58411 TIP3 11382 TIP3 H1 HT 0.417000 1.00800 0 + 58412 TIP3 11382 TIP3 H2 HT 0.417000 1.00800 0 + 58413 TIP3 11383 TIP3 OH2 OT -0.834000 15.9994 0 + 58414 TIP3 11383 TIP3 H1 HT 0.417000 1.00800 0 + 58415 TIP3 11383 TIP3 H2 HT 0.417000 1.00800 0 + 58416 TIP3 11384 TIP3 OH2 OT -0.834000 15.9994 0 + 58417 TIP3 11384 TIP3 H1 HT 0.417000 1.00800 0 + 58418 TIP3 11384 TIP3 H2 HT 0.417000 1.00800 0 + 58419 TIP3 11385 TIP3 OH2 OT -0.834000 15.9994 0 + 58420 TIP3 11385 TIP3 H1 HT 0.417000 1.00800 0 + 58421 TIP3 11385 TIP3 H2 HT 0.417000 1.00800 0 + 58422 TIP3 11386 TIP3 OH2 OT -0.834000 15.9994 0 + 58423 TIP3 11386 TIP3 H1 HT 0.417000 1.00800 0 + 58424 TIP3 11386 TIP3 H2 HT 0.417000 1.00800 0 + 58425 TIP3 11387 TIP3 OH2 OT -0.834000 15.9994 0 + 58426 TIP3 11387 TIP3 H1 HT 0.417000 1.00800 0 + 58427 TIP3 11387 TIP3 H2 HT 0.417000 1.00800 0 + 58428 TIP3 11388 TIP3 OH2 OT -0.834000 15.9994 0 + 58429 TIP3 11388 TIP3 H1 HT 0.417000 1.00800 0 + 58430 TIP3 11388 TIP3 H2 HT 0.417000 1.00800 0 + 58431 TIP3 11389 TIP3 OH2 OT -0.834000 15.9994 0 + 58432 TIP3 11389 TIP3 H1 HT 0.417000 1.00800 0 + 58433 TIP3 11389 TIP3 H2 HT 0.417000 1.00800 0 + 58434 TIP3 11390 TIP3 OH2 OT -0.834000 15.9994 0 + 58435 TIP3 11390 TIP3 H1 HT 0.417000 1.00800 0 + 58436 TIP3 11390 TIP3 H2 HT 0.417000 1.00800 0 + 58437 TIP3 11391 TIP3 OH2 OT -0.834000 15.9994 0 + 58438 TIP3 11391 TIP3 H1 HT 0.417000 1.00800 0 + 58439 TIP3 11391 TIP3 H2 HT 0.417000 1.00800 0 + 58440 TIP3 11392 TIP3 OH2 OT -0.834000 15.9994 0 + 58441 TIP3 11392 TIP3 H1 HT 0.417000 1.00800 0 + 58442 TIP3 11392 TIP3 H2 HT 0.417000 1.00800 0 + 58443 TIP3 11393 TIP3 OH2 OT -0.834000 15.9994 0 + 58444 TIP3 11393 TIP3 H1 HT 0.417000 1.00800 0 + 58445 TIP3 11393 TIP3 H2 HT 0.417000 1.00800 0 + 58446 TIP3 11394 TIP3 OH2 OT -0.834000 15.9994 0 + 58447 TIP3 11394 TIP3 H1 HT 0.417000 1.00800 0 + 58448 TIP3 11394 TIP3 H2 HT 0.417000 1.00800 0 + 58449 TIP3 11395 TIP3 OH2 OT -0.834000 15.9994 0 + 58450 TIP3 11395 TIP3 H1 HT 0.417000 1.00800 0 + 58451 TIP3 11395 TIP3 H2 HT 0.417000 1.00800 0 + 58452 TIP3 11396 TIP3 OH2 OT -0.834000 15.9994 0 + 58453 TIP3 11396 TIP3 H1 HT 0.417000 1.00800 0 + 58454 TIP3 11396 TIP3 H2 HT 0.417000 1.00800 0 + 58455 TIP3 11397 TIP3 OH2 OT -0.834000 15.9994 0 + 58456 TIP3 11397 TIP3 H1 HT 0.417000 1.00800 0 + 58457 TIP3 11397 TIP3 H2 HT 0.417000 1.00800 0 + 58458 TIP3 11398 TIP3 OH2 OT -0.834000 15.9994 0 + 58459 TIP3 11398 TIP3 H1 HT 0.417000 1.00800 0 + 58460 TIP3 11398 TIP3 H2 HT 0.417000 1.00800 0 + 58461 TIP3 11399 TIP3 OH2 OT -0.834000 15.9994 0 + 58462 TIP3 11399 TIP3 H1 HT 0.417000 1.00800 0 + 58463 TIP3 11399 TIP3 H2 HT 0.417000 1.00800 0 + 58464 TIP3 11400 TIP3 OH2 OT -0.834000 15.9994 0 + 58465 TIP3 11400 TIP3 H1 HT 0.417000 1.00800 0 + 58466 TIP3 11400 TIP3 H2 HT 0.417000 1.00800 0 + 58467 TIP3 11401 TIP3 OH2 OT -0.834000 15.9994 0 + 58468 TIP3 11401 TIP3 H1 HT 0.417000 1.00800 0 + 58469 TIP3 11401 TIP3 H2 HT 0.417000 1.00800 0 + 58470 TIP3 11402 TIP3 OH2 OT -0.834000 15.9994 0 + 58471 TIP3 11402 TIP3 H1 HT 0.417000 1.00800 0 + 58472 TIP3 11402 TIP3 H2 HT 0.417000 1.00800 0 + 58473 TIP3 11403 TIP3 OH2 OT -0.834000 15.9994 0 + 58474 TIP3 11403 TIP3 H1 HT 0.417000 1.00800 0 + 58475 TIP3 11403 TIP3 H2 HT 0.417000 1.00800 0 + 58476 TIP3 11404 TIP3 OH2 OT -0.834000 15.9994 0 + 58477 TIP3 11404 TIP3 H1 HT 0.417000 1.00800 0 + 58478 TIP3 11404 TIP3 H2 HT 0.417000 1.00800 0 + 58479 TIP3 11405 TIP3 OH2 OT -0.834000 15.9994 0 + 58480 TIP3 11405 TIP3 H1 HT 0.417000 1.00800 0 + 58481 TIP3 11405 TIP3 H2 HT 0.417000 1.00800 0 + 58482 TIP3 11406 TIP3 OH2 OT -0.834000 15.9994 0 + 58483 TIP3 11406 TIP3 H1 HT 0.417000 1.00800 0 + 58484 TIP3 11406 TIP3 H2 HT 0.417000 1.00800 0 + 58485 TIP3 11407 TIP3 OH2 OT -0.834000 15.9994 0 + 58486 TIP3 11407 TIP3 H1 HT 0.417000 1.00800 0 + 58487 TIP3 11407 TIP3 H2 HT 0.417000 1.00800 0 + 58488 TIP3 11408 TIP3 OH2 OT -0.834000 15.9994 0 + 58489 TIP3 11408 TIP3 H1 HT 0.417000 1.00800 0 + 58490 TIP3 11408 TIP3 H2 HT 0.417000 1.00800 0 + 58491 TIP3 11409 TIP3 OH2 OT -0.834000 15.9994 0 + 58492 TIP3 11409 TIP3 H1 HT 0.417000 1.00800 0 + 58493 TIP3 11409 TIP3 H2 HT 0.417000 1.00800 0 + 58494 TIP3 11410 TIP3 OH2 OT -0.834000 15.9994 0 + 58495 TIP3 11410 TIP3 H1 HT 0.417000 1.00800 0 + 58496 TIP3 11410 TIP3 H2 HT 0.417000 1.00800 0 + 58497 TIP3 11411 TIP3 OH2 OT -0.834000 15.9994 0 + 58498 TIP3 11411 TIP3 H1 HT 0.417000 1.00800 0 + 58499 TIP3 11411 TIP3 H2 HT 0.417000 1.00800 0 + 58500 TIP3 11412 TIP3 OH2 OT -0.834000 15.9994 0 + 58501 TIP3 11412 TIP3 H1 HT 0.417000 1.00800 0 + 58502 TIP3 11412 TIP3 H2 HT 0.417000 1.00800 0 + 58503 TIP3 11413 TIP3 OH2 OT -0.834000 15.9994 0 + 58504 TIP3 11413 TIP3 H1 HT 0.417000 1.00800 0 + 58505 TIP3 11413 TIP3 H2 HT 0.417000 1.00800 0 + 58506 TIP3 11414 TIP3 OH2 OT -0.834000 15.9994 0 + 58507 TIP3 11414 TIP3 H1 HT 0.417000 1.00800 0 + 58508 TIP3 11414 TIP3 H2 HT 0.417000 1.00800 0 + 58509 TIP3 11415 TIP3 OH2 OT -0.834000 15.9994 0 + 58510 TIP3 11415 TIP3 H1 HT 0.417000 1.00800 0 + 58511 TIP3 11415 TIP3 H2 HT 0.417000 1.00800 0 + 58512 TIP3 11416 TIP3 OH2 OT -0.834000 15.9994 0 + 58513 TIP3 11416 TIP3 H1 HT 0.417000 1.00800 0 + 58514 TIP3 11416 TIP3 H2 HT 0.417000 1.00800 0 + 58515 TIP3 11417 TIP3 OH2 OT -0.834000 15.9994 0 + 58516 TIP3 11417 TIP3 H1 HT 0.417000 1.00800 0 + 58517 TIP3 11417 TIP3 H2 HT 0.417000 1.00800 0 + 58518 TIP3 11418 TIP3 OH2 OT -0.834000 15.9994 0 + 58519 TIP3 11418 TIP3 H1 HT 0.417000 1.00800 0 + 58520 TIP3 11418 TIP3 H2 HT 0.417000 1.00800 0 + 58521 TIP3 11419 TIP3 OH2 OT -0.834000 15.9994 0 + 58522 TIP3 11419 TIP3 H1 HT 0.417000 1.00800 0 + 58523 TIP3 11419 TIP3 H2 HT 0.417000 1.00800 0 + 58524 TIP3 11420 TIP3 OH2 OT -0.834000 15.9994 0 + 58525 TIP3 11420 TIP3 H1 HT 0.417000 1.00800 0 + 58526 TIP3 11420 TIP3 H2 HT 0.417000 1.00800 0 + 58527 TIP3 11421 TIP3 OH2 OT -0.834000 15.9994 0 + 58528 TIP3 11421 TIP3 H1 HT 0.417000 1.00800 0 + 58529 TIP3 11421 TIP3 H2 HT 0.417000 1.00800 0 + 58530 TIP3 11422 TIP3 OH2 OT -0.834000 15.9994 0 + 58531 TIP3 11422 TIP3 H1 HT 0.417000 1.00800 0 + 58532 TIP3 11422 TIP3 H2 HT 0.417000 1.00800 0 + 58533 TIP3 11423 TIP3 OH2 OT -0.834000 15.9994 0 + 58534 TIP3 11423 TIP3 H1 HT 0.417000 1.00800 0 + 58535 TIP3 11423 TIP3 H2 HT 0.417000 1.00800 0 + 58536 TIP3 11424 TIP3 OH2 OT -0.834000 15.9994 0 + 58537 TIP3 11424 TIP3 H1 HT 0.417000 1.00800 0 + 58538 TIP3 11424 TIP3 H2 HT 0.417000 1.00800 0 + 58539 TIP3 11425 TIP3 OH2 OT -0.834000 15.9994 0 + 58540 TIP3 11425 TIP3 H1 HT 0.417000 1.00800 0 + 58541 TIP3 11425 TIP3 H2 HT 0.417000 1.00800 0 + 58542 TIP3 11426 TIP3 OH2 OT -0.834000 15.9994 0 + 58543 TIP3 11426 TIP3 H1 HT 0.417000 1.00800 0 + 58544 TIP3 11426 TIP3 H2 HT 0.417000 1.00800 0 + 58545 TIP3 11427 TIP3 OH2 OT -0.834000 15.9994 0 + 58546 TIP3 11427 TIP3 H1 HT 0.417000 1.00800 0 + 58547 TIP3 11427 TIP3 H2 HT 0.417000 1.00800 0 + 58548 TIP3 11428 TIP3 OH2 OT -0.834000 15.9994 0 + 58549 TIP3 11428 TIP3 H1 HT 0.417000 1.00800 0 + 58550 TIP3 11428 TIP3 H2 HT 0.417000 1.00800 0 + 58551 TIP3 11429 TIP3 OH2 OT -0.834000 15.9994 0 + 58552 TIP3 11429 TIP3 H1 HT 0.417000 1.00800 0 + 58553 TIP3 11429 TIP3 H2 HT 0.417000 1.00800 0 + 58554 TIP3 11430 TIP3 OH2 OT -0.834000 15.9994 0 + 58555 TIP3 11430 TIP3 H1 HT 0.417000 1.00800 0 + 58556 TIP3 11430 TIP3 H2 HT 0.417000 1.00800 0 + 58557 TIP3 11431 TIP3 OH2 OT -0.834000 15.9994 0 + 58558 TIP3 11431 TIP3 H1 HT 0.417000 1.00800 0 + 58559 TIP3 11431 TIP3 H2 HT 0.417000 1.00800 0 + 58560 TIP3 11432 TIP3 OH2 OT -0.834000 15.9994 0 + 58561 TIP3 11432 TIP3 H1 HT 0.417000 1.00800 0 + 58562 TIP3 11432 TIP3 H2 HT 0.417000 1.00800 0 + 58563 TIP3 11433 TIP3 OH2 OT -0.834000 15.9994 0 + 58564 TIP3 11433 TIP3 H1 HT 0.417000 1.00800 0 + 58565 TIP3 11433 TIP3 H2 HT 0.417000 1.00800 0 + 58566 TIP3 11434 TIP3 OH2 OT -0.834000 15.9994 0 + 58567 TIP3 11434 TIP3 H1 HT 0.417000 1.00800 0 + 58568 TIP3 11434 TIP3 H2 HT 0.417000 1.00800 0 + 58569 TIP3 11435 TIP3 OH2 OT -0.834000 15.9994 0 + 58570 TIP3 11435 TIP3 H1 HT 0.417000 1.00800 0 + 58571 TIP3 11435 TIP3 H2 HT 0.417000 1.00800 0 + 58572 TIP3 11436 TIP3 OH2 OT -0.834000 15.9994 0 + 58573 TIP3 11436 TIP3 H1 HT 0.417000 1.00800 0 + 58574 TIP3 11436 TIP3 H2 HT 0.417000 1.00800 0 + 58575 TIP3 11437 TIP3 OH2 OT -0.834000 15.9994 0 + 58576 TIP3 11437 TIP3 H1 HT 0.417000 1.00800 0 + 58577 TIP3 11437 TIP3 H2 HT 0.417000 1.00800 0 + 58578 TIP3 11438 TIP3 OH2 OT -0.834000 15.9994 0 + 58579 TIP3 11438 TIP3 H1 HT 0.417000 1.00800 0 + 58580 TIP3 11438 TIP3 H2 HT 0.417000 1.00800 0 + 58581 TIP3 11439 TIP3 OH2 OT -0.834000 15.9994 0 + 58582 TIP3 11439 TIP3 H1 HT 0.417000 1.00800 0 + 58583 TIP3 11439 TIP3 H2 HT 0.417000 1.00800 0 + 58584 TIP3 11440 TIP3 OH2 OT -0.834000 15.9994 0 + 58585 TIP3 11440 TIP3 H1 HT 0.417000 1.00800 0 + 58586 TIP3 11440 TIP3 H2 HT 0.417000 1.00800 0 + 58587 TIP3 11441 TIP3 OH2 OT -0.834000 15.9994 0 + 58588 TIP3 11441 TIP3 H1 HT 0.417000 1.00800 0 + 58589 TIP3 11441 TIP3 H2 HT 0.417000 1.00800 0 + 58590 TIP3 11442 TIP3 OH2 OT -0.834000 15.9994 0 + 58591 TIP3 11442 TIP3 H1 HT 0.417000 1.00800 0 + 58592 TIP3 11442 TIP3 H2 HT 0.417000 1.00800 0 + 58593 TIP3 11443 TIP3 OH2 OT -0.834000 15.9994 0 + 58594 TIP3 11443 TIP3 H1 HT 0.417000 1.00800 0 + 58595 TIP3 11443 TIP3 H2 HT 0.417000 1.00800 0 + 58596 TIP3 11444 TIP3 OH2 OT -0.834000 15.9994 0 + 58597 TIP3 11444 TIP3 H1 HT 0.417000 1.00800 0 + 58598 TIP3 11444 TIP3 H2 HT 0.417000 1.00800 0 + 58599 TIP3 11445 TIP3 OH2 OT -0.834000 15.9994 0 + 58600 TIP3 11445 TIP3 H1 HT 0.417000 1.00800 0 + 58601 TIP3 11445 TIP3 H2 HT 0.417000 1.00800 0 + 58602 TIP3 11446 TIP3 OH2 OT -0.834000 15.9994 0 + 58603 TIP3 11446 TIP3 H1 HT 0.417000 1.00800 0 + 58604 TIP3 11446 TIP3 H2 HT 0.417000 1.00800 0 + 58605 TIP3 11447 TIP3 OH2 OT -0.834000 15.9994 0 + 58606 TIP3 11447 TIP3 H1 HT 0.417000 1.00800 0 + 58607 TIP3 11447 TIP3 H2 HT 0.417000 1.00800 0 + 58608 TIP3 11448 TIP3 OH2 OT -0.834000 15.9994 0 + 58609 TIP3 11448 TIP3 H1 HT 0.417000 1.00800 0 + 58610 TIP3 11448 TIP3 H2 HT 0.417000 1.00800 0 + 58611 TIP3 11449 TIP3 OH2 OT -0.834000 15.9994 0 + 58612 TIP3 11449 TIP3 H1 HT 0.417000 1.00800 0 + 58613 TIP3 11449 TIP3 H2 HT 0.417000 1.00800 0 + 58614 TIP3 11450 TIP3 OH2 OT -0.834000 15.9994 0 + 58615 TIP3 11450 TIP3 H1 HT 0.417000 1.00800 0 + 58616 TIP3 11450 TIP3 H2 HT 0.417000 1.00800 0 + 58617 TIP3 11451 TIP3 OH2 OT -0.834000 15.9994 0 + 58618 TIP3 11451 TIP3 H1 HT 0.417000 1.00800 0 + 58619 TIP3 11451 TIP3 H2 HT 0.417000 1.00800 0 + 58620 TIP3 11452 TIP3 OH2 OT -0.834000 15.9994 0 + 58621 TIP3 11452 TIP3 H1 HT 0.417000 1.00800 0 + 58622 TIP3 11452 TIP3 H2 HT 0.417000 1.00800 0 + 58623 TIP3 11453 TIP3 OH2 OT -0.834000 15.9994 0 + 58624 TIP3 11453 TIP3 H1 HT 0.417000 1.00800 0 + 58625 TIP3 11453 TIP3 H2 HT 0.417000 1.00800 0 + 58626 TIP3 11454 TIP3 OH2 OT -0.834000 15.9994 0 + 58627 TIP3 11454 TIP3 H1 HT 0.417000 1.00800 0 + 58628 TIP3 11454 TIP3 H2 HT 0.417000 1.00800 0 + 58629 TIP3 11455 TIP3 OH2 OT -0.834000 15.9994 0 + 58630 TIP3 11455 TIP3 H1 HT 0.417000 1.00800 0 + 58631 TIP3 11455 TIP3 H2 HT 0.417000 1.00800 0 + 58632 TIP3 11456 TIP3 OH2 OT -0.834000 15.9994 0 + 58633 TIP3 11456 TIP3 H1 HT 0.417000 1.00800 0 + 58634 TIP3 11456 TIP3 H2 HT 0.417000 1.00800 0 + 58635 TIP3 11457 TIP3 OH2 OT -0.834000 15.9994 0 + 58636 TIP3 11457 TIP3 H1 HT 0.417000 1.00800 0 + 58637 TIP3 11457 TIP3 H2 HT 0.417000 1.00800 0 + 58638 TIP3 11458 TIP3 OH2 OT -0.834000 15.9994 0 + 58639 TIP3 11458 TIP3 H1 HT 0.417000 1.00800 0 + 58640 TIP3 11458 TIP3 H2 HT 0.417000 1.00800 0 + 58641 TIP3 11459 TIP3 OH2 OT -0.834000 15.9994 0 + 58642 TIP3 11459 TIP3 H1 HT 0.417000 1.00800 0 + 58643 TIP3 11459 TIP3 H2 HT 0.417000 1.00800 0 + 58644 TIP3 11460 TIP3 OH2 OT -0.834000 15.9994 0 + 58645 TIP3 11460 TIP3 H1 HT 0.417000 1.00800 0 + 58646 TIP3 11460 TIP3 H2 HT 0.417000 1.00800 0 + 58647 TIP3 11461 TIP3 OH2 OT -0.834000 15.9994 0 + 58648 TIP3 11461 TIP3 H1 HT 0.417000 1.00800 0 + 58649 TIP3 11461 TIP3 H2 HT 0.417000 1.00800 0 + 58650 TIP3 11462 TIP3 OH2 OT -0.834000 15.9994 0 + 58651 TIP3 11462 TIP3 H1 HT 0.417000 1.00800 0 + 58652 TIP3 11462 TIP3 H2 HT 0.417000 1.00800 0 + 58653 TIP3 11463 TIP3 OH2 OT -0.834000 15.9994 0 + 58654 TIP3 11463 TIP3 H1 HT 0.417000 1.00800 0 + 58655 TIP3 11463 TIP3 H2 HT 0.417000 1.00800 0 + 58656 TIP3 11464 TIP3 OH2 OT -0.834000 15.9994 0 + 58657 TIP3 11464 TIP3 H1 HT 0.417000 1.00800 0 + 58658 TIP3 11464 TIP3 H2 HT 0.417000 1.00800 0 + 58659 TIP3 11465 TIP3 OH2 OT -0.834000 15.9994 0 + 58660 TIP3 11465 TIP3 H1 HT 0.417000 1.00800 0 + 58661 TIP3 11465 TIP3 H2 HT 0.417000 1.00800 0 + 58662 TIP3 11466 TIP3 OH2 OT -0.834000 15.9994 0 + 58663 TIP3 11466 TIP3 H1 HT 0.417000 1.00800 0 + 58664 TIP3 11466 TIP3 H2 HT 0.417000 1.00800 0 + 58665 TIP3 11467 TIP3 OH2 OT -0.834000 15.9994 0 + 58666 TIP3 11467 TIP3 H1 HT 0.417000 1.00800 0 + 58667 TIP3 11467 TIP3 H2 HT 0.417000 1.00800 0 + 58668 TIP3 11468 TIP3 OH2 OT -0.834000 15.9994 0 + 58669 TIP3 11468 TIP3 H1 HT 0.417000 1.00800 0 + 58670 TIP3 11468 TIP3 H2 HT 0.417000 1.00800 0 + 58671 TIP3 11469 TIP3 OH2 OT -0.834000 15.9994 0 + 58672 TIP3 11469 TIP3 H1 HT 0.417000 1.00800 0 + 58673 TIP3 11469 TIP3 H2 HT 0.417000 1.00800 0 + 58674 TIP3 11470 TIP3 OH2 OT -0.834000 15.9994 0 + 58675 TIP3 11470 TIP3 H1 HT 0.417000 1.00800 0 + 58676 TIP3 11470 TIP3 H2 HT 0.417000 1.00800 0 + 58677 TIP3 11471 TIP3 OH2 OT -0.834000 15.9994 0 + 58678 TIP3 11471 TIP3 H1 HT 0.417000 1.00800 0 + 58679 TIP3 11471 TIP3 H2 HT 0.417000 1.00800 0 + 58680 TIP3 11472 TIP3 OH2 OT -0.834000 15.9994 0 + 58681 TIP3 11472 TIP3 H1 HT 0.417000 1.00800 0 + 58682 TIP3 11472 TIP3 H2 HT 0.417000 1.00800 0 + 58683 TIP3 11473 TIP3 OH2 OT -0.834000 15.9994 0 + 58684 TIP3 11473 TIP3 H1 HT 0.417000 1.00800 0 + 58685 TIP3 11473 TIP3 H2 HT 0.417000 1.00800 0 + 58686 TIP3 11474 TIP3 OH2 OT -0.834000 15.9994 0 + 58687 TIP3 11474 TIP3 H1 HT 0.417000 1.00800 0 + 58688 TIP3 11474 TIP3 H2 HT 0.417000 1.00800 0 + 58689 TIP3 11475 TIP3 OH2 OT -0.834000 15.9994 0 + 58690 TIP3 11475 TIP3 H1 HT 0.417000 1.00800 0 + 58691 TIP3 11475 TIP3 H2 HT 0.417000 1.00800 0 + 58692 TIP3 11476 TIP3 OH2 OT -0.834000 15.9994 0 + 58693 TIP3 11476 TIP3 H1 HT 0.417000 1.00800 0 + 58694 TIP3 11476 TIP3 H2 HT 0.417000 1.00800 0 + 58695 TIP3 11477 TIP3 OH2 OT -0.834000 15.9994 0 + 58696 TIP3 11477 TIP3 H1 HT 0.417000 1.00800 0 + 58697 TIP3 11477 TIP3 H2 HT 0.417000 1.00800 0 + 58698 TIP3 11478 TIP3 OH2 OT -0.834000 15.9994 0 + 58699 TIP3 11478 TIP3 H1 HT 0.417000 1.00800 0 + 58700 TIP3 11478 TIP3 H2 HT 0.417000 1.00800 0 + 58701 TIP3 11479 TIP3 OH2 OT -0.834000 15.9994 0 + 58702 TIP3 11479 TIP3 H1 HT 0.417000 1.00800 0 + 58703 TIP3 11479 TIP3 H2 HT 0.417000 1.00800 0 + 58704 TIP3 11480 TIP3 OH2 OT -0.834000 15.9994 0 + 58705 TIP3 11480 TIP3 H1 HT 0.417000 1.00800 0 + 58706 TIP3 11480 TIP3 H2 HT 0.417000 1.00800 0 + 58707 TIP3 11481 TIP3 OH2 OT -0.834000 15.9994 0 + 58708 TIP3 11481 TIP3 H1 HT 0.417000 1.00800 0 + 58709 TIP3 11481 TIP3 H2 HT 0.417000 1.00800 0 + 58710 TIP3 11482 TIP3 OH2 OT -0.834000 15.9994 0 + 58711 TIP3 11482 TIP3 H1 HT 0.417000 1.00800 0 + 58712 TIP3 11482 TIP3 H2 HT 0.417000 1.00800 0 + 58713 TIP3 11483 TIP3 OH2 OT -0.834000 15.9994 0 + 58714 TIP3 11483 TIP3 H1 HT 0.417000 1.00800 0 + 58715 TIP3 11483 TIP3 H2 HT 0.417000 1.00800 0 + 58716 TIP3 11484 TIP3 OH2 OT -0.834000 15.9994 0 + 58717 TIP3 11484 TIP3 H1 HT 0.417000 1.00800 0 + 58718 TIP3 11484 TIP3 H2 HT 0.417000 1.00800 0 + 58719 TIP3 11485 TIP3 OH2 OT -0.834000 15.9994 0 + 58720 TIP3 11485 TIP3 H1 HT 0.417000 1.00800 0 + 58721 TIP3 11485 TIP3 H2 HT 0.417000 1.00800 0 + 58722 TIP3 11486 TIP3 OH2 OT -0.834000 15.9994 0 + 58723 TIP3 11486 TIP3 H1 HT 0.417000 1.00800 0 + 58724 TIP3 11486 TIP3 H2 HT 0.417000 1.00800 0 + 58725 TIP3 11487 TIP3 OH2 OT -0.834000 15.9994 0 + 58726 TIP3 11487 TIP3 H1 HT 0.417000 1.00800 0 + 58727 TIP3 11487 TIP3 H2 HT 0.417000 1.00800 0 + 58728 TIP3 11488 TIP3 OH2 OT -0.834000 15.9994 0 + 58729 TIP3 11488 TIP3 H1 HT 0.417000 1.00800 0 + 58730 TIP3 11488 TIP3 H2 HT 0.417000 1.00800 0 + 58731 TIP3 11489 TIP3 OH2 OT -0.834000 15.9994 0 + 58732 TIP3 11489 TIP3 H1 HT 0.417000 1.00800 0 + 58733 TIP3 11489 TIP3 H2 HT 0.417000 1.00800 0 + 58734 TIP3 11490 TIP3 OH2 OT -0.834000 15.9994 0 + 58735 TIP3 11490 TIP3 H1 HT 0.417000 1.00800 0 + 58736 TIP3 11490 TIP3 H2 HT 0.417000 1.00800 0 + 58737 TIP3 11491 TIP3 OH2 OT -0.834000 15.9994 0 + 58738 TIP3 11491 TIP3 H1 HT 0.417000 1.00800 0 + 58739 TIP3 11491 TIP3 H2 HT 0.417000 1.00800 0 + 58740 TIP3 11492 TIP3 OH2 OT -0.834000 15.9994 0 + 58741 TIP3 11492 TIP3 H1 HT 0.417000 1.00800 0 + 58742 TIP3 11492 TIP3 H2 HT 0.417000 1.00800 0 + 58743 TIP3 11493 TIP3 OH2 OT -0.834000 15.9994 0 + 58744 TIP3 11493 TIP3 H1 HT 0.417000 1.00800 0 + 58745 TIP3 11493 TIP3 H2 HT 0.417000 1.00800 0 + 58746 TIP3 11494 TIP3 OH2 OT -0.834000 15.9994 0 + 58747 TIP3 11494 TIP3 H1 HT 0.417000 1.00800 0 + 58748 TIP3 11494 TIP3 H2 HT 0.417000 1.00800 0 + 58749 TIP3 11495 TIP3 OH2 OT -0.834000 15.9994 0 + 58750 TIP3 11495 TIP3 H1 HT 0.417000 1.00800 0 + 58751 TIP3 11495 TIP3 H2 HT 0.417000 1.00800 0 + 58752 TIP3 11496 TIP3 OH2 OT -0.834000 15.9994 0 + 58753 TIP3 11496 TIP3 H1 HT 0.417000 1.00800 0 + 58754 TIP3 11496 TIP3 H2 HT 0.417000 1.00800 0 + 58755 TIP3 11497 TIP3 OH2 OT -0.834000 15.9994 0 + 58756 TIP3 11497 TIP3 H1 HT 0.417000 1.00800 0 + 58757 TIP3 11497 TIP3 H2 HT 0.417000 1.00800 0 + 58758 TIP3 11498 TIP3 OH2 OT -0.834000 15.9994 0 + 58759 TIP3 11498 TIP3 H1 HT 0.417000 1.00800 0 + 58760 TIP3 11498 TIP3 H2 HT 0.417000 1.00800 0 + 58761 TIP3 11499 TIP3 OH2 OT -0.834000 15.9994 0 + 58762 TIP3 11499 TIP3 H1 HT 0.417000 1.00800 0 + 58763 TIP3 11499 TIP3 H2 HT 0.417000 1.00800 0 + 58764 TIP3 11500 TIP3 OH2 OT -0.834000 15.9994 0 + 58765 TIP3 11500 TIP3 H1 HT 0.417000 1.00800 0 + 58766 TIP3 11500 TIP3 H2 HT 0.417000 1.00800 0 + 58767 TIP3 11501 TIP3 OH2 OT -0.834000 15.9994 0 + 58768 TIP3 11501 TIP3 H1 HT 0.417000 1.00800 0 + 58769 TIP3 11501 TIP3 H2 HT 0.417000 1.00800 0 + 58770 TIP3 11502 TIP3 OH2 OT -0.834000 15.9994 0 + 58771 TIP3 11502 TIP3 H1 HT 0.417000 1.00800 0 + 58772 TIP3 11502 TIP3 H2 HT 0.417000 1.00800 0 + 58773 TIP3 11503 TIP3 OH2 OT -0.834000 15.9994 0 + 58774 TIP3 11503 TIP3 H1 HT 0.417000 1.00800 0 + 58775 TIP3 11503 TIP3 H2 HT 0.417000 1.00800 0 + 58776 TIP3 11504 TIP3 OH2 OT -0.834000 15.9994 0 + 58777 TIP3 11504 TIP3 H1 HT 0.417000 1.00800 0 + 58778 TIP3 11504 TIP3 H2 HT 0.417000 1.00800 0 + 58779 TIP3 11505 TIP3 OH2 OT -0.834000 15.9994 0 + 58780 TIP3 11505 TIP3 H1 HT 0.417000 1.00800 0 + 58781 TIP3 11505 TIP3 H2 HT 0.417000 1.00800 0 + 58782 TIP3 11506 TIP3 OH2 OT -0.834000 15.9994 0 + 58783 TIP3 11506 TIP3 H1 HT 0.417000 1.00800 0 + 58784 TIP3 11506 TIP3 H2 HT 0.417000 1.00800 0 + 58785 TIP3 11507 TIP3 OH2 OT -0.834000 15.9994 0 + 58786 TIP3 11507 TIP3 H1 HT 0.417000 1.00800 0 + 58787 TIP3 11507 TIP3 H2 HT 0.417000 1.00800 0 + 58788 TIP3 11508 TIP3 OH2 OT -0.834000 15.9994 0 + 58789 TIP3 11508 TIP3 H1 HT 0.417000 1.00800 0 + 58790 TIP3 11508 TIP3 H2 HT 0.417000 1.00800 0 + 58791 TIP3 11509 TIP3 OH2 OT -0.834000 15.9994 0 + 58792 TIP3 11509 TIP3 H1 HT 0.417000 1.00800 0 + 58793 TIP3 11509 TIP3 H2 HT 0.417000 1.00800 0 + 58794 TIP3 11510 TIP3 OH2 OT -0.834000 15.9994 0 + 58795 TIP3 11510 TIP3 H1 HT 0.417000 1.00800 0 + 58796 TIP3 11510 TIP3 H2 HT 0.417000 1.00800 0 + 58797 TIP3 11511 TIP3 OH2 OT -0.834000 15.9994 0 + 58798 TIP3 11511 TIP3 H1 HT 0.417000 1.00800 0 + 58799 TIP3 11511 TIP3 H2 HT 0.417000 1.00800 0 + 58800 TIP3 11512 TIP3 OH2 OT -0.834000 15.9994 0 + 58801 TIP3 11512 TIP3 H1 HT 0.417000 1.00800 0 + 58802 TIP3 11512 TIP3 H2 HT 0.417000 1.00800 0 + 58803 TIP3 11513 TIP3 OH2 OT -0.834000 15.9994 0 + 58804 TIP3 11513 TIP3 H1 HT 0.417000 1.00800 0 + 58805 TIP3 11513 TIP3 H2 HT 0.417000 1.00800 0 + 58806 TIP3 11514 TIP3 OH2 OT -0.834000 15.9994 0 + 58807 TIP3 11514 TIP3 H1 HT 0.417000 1.00800 0 + 58808 TIP3 11514 TIP3 H2 HT 0.417000 1.00800 0 + 58809 TIP3 11515 TIP3 OH2 OT -0.834000 15.9994 0 + 58810 TIP3 11515 TIP3 H1 HT 0.417000 1.00800 0 + 58811 TIP3 11515 TIP3 H2 HT 0.417000 1.00800 0 + 58812 TIP3 11516 TIP3 OH2 OT -0.834000 15.9994 0 + 58813 TIP3 11516 TIP3 H1 HT 0.417000 1.00800 0 + 58814 TIP3 11516 TIP3 H2 HT 0.417000 1.00800 0 + 58815 TIP3 11517 TIP3 OH2 OT -0.834000 15.9994 0 + 58816 TIP3 11517 TIP3 H1 HT 0.417000 1.00800 0 + 58817 TIP3 11517 TIP3 H2 HT 0.417000 1.00800 0 + 58818 TIP3 11518 TIP3 OH2 OT -0.834000 15.9994 0 + 58819 TIP3 11518 TIP3 H1 HT 0.417000 1.00800 0 + 58820 TIP3 11518 TIP3 H2 HT 0.417000 1.00800 0 + 58821 TIP3 11519 TIP3 OH2 OT -0.834000 15.9994 0 + 58822 TIP3 11519 TIP3 H1 HT 0.417000 1.00800 0 + 58823 TIP3 11519 TIP3 H2 HT 0.417000 1.00800 0 + 58824 TIP3 11520 TIP3 OH2 OT -0.834000 15.9994 0 + 58825 TIP3 11520 TIP3 H1 HT 0.417000 1.00800 0 + 58826 TIP3 11520 TIP3 H2 HT 0.417000 1.00800 0 + 58827 TIP3 11521 TIP3 OH2 OT -0.834000 15.9994 0 + 58828 TIP3 11521 TIP3 H1 HT 0.417000 1.00800 0 + 58829 TIP3 11521 TIP3 H2 HT 0.417000 1.00800 0 + 58830 TIP3 11522 TIP3 OH2 OT -0.834000 15.9994 0 + 58831 TIP3 11522 TIP3 H1 HT 0.417000 1.00800 0 + 58832 TIP3 11522 TIP3 H2 HT 0.417000 1.00800 0 + 58833 TIP3 11523 TIP3 OH2 OT -0.834000 15.9994 0 + 58834 TIP3 11523 TIP3 H1 HT 0.417000 1.00800 0 + 58835 TIP3 11523 TIP3 H2 HT 0.417000 1.00800 0 + 58836 TIP3 11524 TIP3 OH2 OT -0.834000 15.9994 0 + 58837 TIP3 11524 TIP3 H1 HT 0.417000 1.00800 0 + 58838 TIP3 11524 TIP3 H2 HT 0.417000 1.00800 0 + 58839 TIP3 11525 TIP3 OH2 OT -0.834000 15.9994 0 + 58840 TIP3 11525 TIP3 H1 HT 0.417000 1.00800 0 + 58841 TIP3 11525 TIP3 H2 HT 0.417000 1.00800 0 + 58842 TIP3 11526 TIP3 OH2 OT -0.834000 15.9994 0 + 58843 TIP3 11526 TIP3 H1 HT 0.417000 1.00800 0 + 58844 TIP3 11526 TIP3 H2 HT 0.417000 1.00800 0 + 58845 TIP3 11527 TIP3 OH2 OT -0.834000 15.9994 0 + 58846 TIP3 11527 TIP3 H1 HT 0.417000 1.00800 0 + 58847 TIP3 11527 TIP3 H2 HT 0.417000 1.00800 0 + 58848 TIP3 11528 TIP3 OH2 OT -0.834000 15.9994 0 + 58849 TIP3 11528 TIP3 H1 HT 0.417000 1.00800 0 + 58850 TIP3 11528 TIP3 H2 HT 0.417000 1.00800 0 + 58851 TIP3 11529 TIP3 OH2 OT -0.834000 15.9994 0 + 58852 TIP3 11529 TIP3 H1 HT 0.417000 1.00800 0 + 58853 TIP3 11529 TIP3 H2 HT 0.417000 1.00800 0 + 58854 TIP3 11530 TIP3 OH2 OT -0.834000 15.9994 0 + 58855 TIP3 11530 TIP3 H1 HT 0.417000 1.00800 0 + 58856 TIP3 11530 TIP3 H2 HT 0.417000 1.00800 0 + 58857 TIP3 11531 TIP3 OH2 OT -0.834000 15.9994 0 + 58858 TIP3 11531 TIP3 H1 HT 0.417000 1.00800 0 + 58859 TIP3 11531 TIP3 H2 HT 0.417000 1.00800 0 + 58860 TIP3 11532 TIP3 OH2 OT -0.834000 15.9994 0 + 58861 TIP3 11532 TIP3 H1 HT 0.417000 1.00800 0 + 58862 TIP3 11532 TIP3 H2 HT 0.417000 1.00800 0 + 58863 TIP3 11533 TIP3 OH2 OT -0.834000 15.9994 0 + 58864 TIP3 11533 TIP3 H1 HT 0.417000 1.00800 0 + 58865 TIP3 11533 TIP3 H2 HT 0.417000 1.00800 0 + 58866 TIP3 11534 TIP3 OH2 OT -0.834000 15.9994 0 + 58867 TIP3 11534 TIP3 H1 HT 0.417000 1.00800 0 + 58868 TIP3 11534 TIP3 H2 HT 0.417000 1.00800 0 + 58869 TIP3 11535 TIP3 OH2 OT -0.834000 15.9994 0 + 58870 TIP3 11535 TIP3 H1 HT 0.417000 1.00800 0 + 58871 TIP3 11535 TIP3 H2 HT 0.417000 1.00800 0 + 58872 TIP3 11536 TIP3 OH2 OT -0.834000 15.9994 0 + 58873 TIP3 11536 TIP3 H1 HT 0.417000 1.00800 0 + 58874 TIP3 11536 TIP3 H2 HT 0.417000 1.00800 0 + 58875 TIP3 11537 TIP3 OH2 OT -0.834000 15.9994 0 + 58876 TIP3 11537 TIP3 H1 HT 0.417000 1.00800 0 + 58877 TIP3 11537 TIP3 H2 HT 0.417000 1.00800 0 + 58878 TIP3 11538 TIP3 OH2 OT -0.834000 15.9994 0 + 58879 TIP3 11538 TIP3 H1 HT 0.417000 1.00800 0 + 58880 TIP3 11538 TIP3 H2 HT 0.417000 1.00800 0 + 58881 TIP3 11539 TIP3 OH2 OT -0.834000 15.9994 0 + 58882 TIP3 11539 TIP3 H1 HT 0.417000 1.00800 0 + 58883 TIP3 11539 TIP3 H2 HT 0.417000 1.00800 0 + 58884 TIP3 11540 TIP3 OH2 OT -0.834000 15.9994 0 + 58885 TIP3 11540 TIP3 H1 HT 0.417000 1.00800 0 + 58886 TIP3 11540 TIP3 H2 HT 0.417000 1.00800 0 + 58887 TIP3 11541 TIP3 OH2 OT -0.834000 15.9994 0 + 58888 TIP3 11541 TIP3 H1 HT 0.417000 1.00800 0 + 58889 TIP3 11541 TIP3 H2 HT 0.417000 1.00800 0 + 58890 TIP3 11542 TIP3 OH2 OT -0.834000 15.9994 0 + 58891 TIP3 11542 TIP3 H1 HT 0.417000 1.00800 0 + 58892 TIP3 11542 TIP3 H2 HT 0.417000 1.00800 0 + 58893 TIP3 11543 TIP3 OH2 OT -0.834000 15.9994 0 + 58894 TIP3 11543 TIP3 H1 HT 0.417000 1.00800 0 + 58895 TIP3 11543 TIP3 H2 HT 0.417000 1.00800 0 + 58896 TIP3 11544 TIP3 OH2 OT -0.834000 15.9994 0 + 58897 TIP3 11544 TIP3 H1 HT 0.417000 1.00800 0 + 58898 TIP3 11544 TIP3 H2 HT 0.417000 1.00800 0 + 58899 TIP3 11545 TIP3 OH2 OT -0.834000 15.9994 0 + 58900 TIP3 11545 TIP3 H1 HT 0.417000 1.00800 0 + 58901 TIP3 11545 TIP3 H2 HT 0.417000 1.00800 0 + 58902 TIP3 11546 TIP3 OH2 OT -0.834000 15.9994 0 + 58903 TIP3 11546 TIP3 H1 HT 0.417000 1.00800 0 + 58904 TIP3 11546 TIP3 H2 HT 0.417000 1.00800 0 + 58905 TIP3 11547 TIP3 OH2 OT -0.834000 15.9994 0 + 58906 TIP3 11547 TIP3 H1 HT 0.417000 1.00800 0 + 58907 TIP3 11547 TIP3 H2 HT 0.417000 1.00800 0 + 58908 TIP3 11548 TIP3 OH2 OT -0.834000 15.9994 0 + 58909 TIP3 11548 TIP3 H1 HT 0.417000 1.00800 0 + 58910 TIP3 11548 TIP3 H2 HT 0.417000 1.00800 0 + 58911 TIP3 11549 TIP3 OH2 OT -0.834000 15.9994 0 + 58912 TIP3 11549 TIP3 H1 HT 0.417000 1.00800 0 + 58913 TIP3 11549 TIP3 H2 HT 0.417000 1.00800 0 + 58914 TIP3 11550 TIP3 OH2 OT -0.834000 15.9994 0 + 58915 TIP3 11550 TIP3 H1 HT 0.417000 1.00800 0 + 58916 TIP3 11550 TIP3 H2 HT 0.417000 1.00800 0 + 58917 TIP3 11551 TIP3 OH2 OT -0.834000 15.9994 0 + 58918 TIP3 11551 TIP3 H1 HT 0.417000 1.00800 0 + 58919 TIP3 11551 TIP3 H2 HT 0.417000 1.00800 0 + 58920 TIP3 11552 TIP3 OH2 OT -0.834000 15.9994 0 + 58921 TIP3 11552 TIP3 H1 HT 0.417000 1.00800 0 + 58922 TIP3 11552 TIP3 H2 HT 0.417000 1.00800 0 + 58923 TIP3 11553 TIP3 OH2 OT -0.834000 15.9994 0 + 58924 TIP3 11553 TIP3 H1 HT 0.417000 1.00800 0 + 58925 TIP3 11553 TIP3 H2 HT 0.417000 1.00800 0 + 58926 TIP3 11554 TIP3 OH2 OT -0.834000 15.9994 0 + 58927 TIP3 11554 TIP3 H1 HT 0.417000 1.00800 0 + 58928 TIP3 11554 TIP3 H2 HT 0.417000 1.00800 0 + 58929 TIP3 11555 TIP3 OH2 OT -0.834000 15.9994 0 + 58930 TIP3 11555 TIP3 H1 HT 0.417000 1.00800 0 + 58931 TIP3 11555 TIP3 H2 HT 0.417000 1.00800 0 + 58932 TIP3 11556 TIP3 OH2 OT -0.834000 15.9994 0 + 58933 TIP3 11556 TIP3 H1 HT 0.417000 1.00800 0 + 58934 TIP3 11556 TIP3 H2 HT 0.417000 1.00800 0 + 58935 TIP3 11557 TIP3 OH2 OT -0.834000 15.9994 0 + 58936 TIP3 11557 TIP3 H1 HT 0.417000 1.00800 0 + 58937 TIP3 11557 TIP3 H2 HT 0.417000 1.00800 0 + 58938 TIP3 11558 TIP3 OH2 OT -0.834000 15.9994 0 + 58939 TIP3 11558 TIP3 H1 HT 0.417000 1.00800 0 + 58940 TIP3 11558 TIP3 H2 HT 0.417000 1.00800 0 + 58941 TIP3 11559 TIP3 OH2 OT -0.834000 15.9994 0 + 58942 TIP3 11559 TIP3 H1 HT 0.417000 1.00800 0 + 58943 TIP3 11559 TIP3 H2 HT 0.417000 1.00800 0 + 58944 TIP3 11560 TIP3 OH2 OT -0.834000 15.9994 0 + 58945 TIP3 11560 TIP3 H1 HT 0.417000 1.00800 0 + 58946 TIP3 11560 TIP3 H2 HT 0.417000 1.00800 0 + 58947 TIP3 11561 TIP3 OH2 OT -0.834000 15.9994 0 + 58948 TIP3 11561 TIP3 H1 HT 0.417000 1.00800 0 + 58949 TIP3 11561 TIP3 H2 HT 0.417000 1.00800 0 + 58950 TIP3 11562 TIP3 OH2 OT -0.834000 15.9994 0 + 58951 TIP3 11562 TIP3 H1 HT 0.417000 1.00800 0 + 58952 TIP3 11562 TIP3 H2 HT 0.417000 1.00800 0 + 58953 TIP3 11563 TIP3 OH2 OT -0.834000 15.9994 0 + 58954 TIP3 11563 TIP3 H1 HT 0.417000 1.00800 0 + 58955 TIP3 11563 TIP3 H2 HT 0.417000 1.00800 0 + 58956 TIP3 11564 TIP3 OH2 OT -0.834000 15.9994 0 + 58957 TIP3 11564 TIP3 H1 HT 0.417000 1.00800 0 + 58958 TIP3 11564 TIP3 H2 HT 0.417000 1.00800 0 + 58959 TIP3 11565 TIP3 OH2 OT -0.834000 15.9994 0 + 58960 TIP3 11565 TIP3 H1 HT 0.417000 1.00800 0 + 58961 TIP3 11565 TIP3 H2 HT 0.417000 1.00800 0 + 58962 TIP3 11566 TIP3 OH2 OT -0.834000 15.9994 0 + 58963 TIP3 11566 TIP3 H1 HT 0.417000 1.00800 0 + 58964 TIP3 11566 TIP3 H2 HT 0.417000 1.00800 0 + 58965 TIP3 11567 TIP3 OH2 OT -0.834000 15.9994 0 + 58966 TIP3 11567 TIP3 H1 HT 0.417000 1.00800 0 + 58967 TIP3 11567 TIP3 H2 HT 0.417000 1.00800 0 + 58968 TIP3 11568 TIP3 OH2 OT -0.834000 15.9994 0 + 58969 TIP3 11568 TIP3 H1 HT 0.417000 1.00800 0 + 58970 TIP3 11568 TIP3 H2 HT 0.417000 1.00800 0 + 58971 TIP3 11569 TIP3 OH2 OT -0.834000 15.9994 0 + 58972 TIP3 11569 TIP3 H1 HT 0.417000 1.00800 0 + 58973 TIP3 11569 TIP3 H2 HT 0.417000 1.00800 0 + 58974 TIP3 11570 TIP3 OH2 OT -0.834000 15.9994 0 + 58975 TIP3 11570 TIP3 H1 HT 0.417000 1.00800 0 + 58976 TIP3 11570 TIP3 H2 HT 0.417000 1.00800 0 + 58977 TIP3 11571 TIP3 OH2 OT -0.834000 15.9994 0 + 58978 TIP3 11571 TIP3 H1 HT 0.417000 1.00800 0 + 58979 TIP3 11571 TIP3 H2 HT 0.417000 1.00800 0 + 58980 TIP3 11572 TIP3 OH2 OT -0.834000 15.9994 0 + 58981 TIP3 11572 TIP3 H1 HT 0.417000 1.00800 0 + 58982 TIP3 11572 TIP3 H2 HT 0.417000 1.00800 0 + 58983 TIP3 11573 TIP3 OH2 OT -0.834000 15.9994 0 + 58984 TIP3 11573 TIP3 H1 HT 0.417000 1.00800 0 + 58985 TIP3 11573 TIP3 H2 HT 0.417000 1.00800 0 + 58986 TIP3 11574 TIP3 OH2 OT -0.834000 15.9994 0 + 58987 TIP3 11574 TIP3 H1 HT 0.417000 1.00800 0 + 58988 TIP3 11574 TIP3 H2 HT 0.417000 1.00800 0 + 58989 TIP3 11575 TIP3 OH2 OT -0.834000 15.9994 0 + 58990 TIP3 11575 TIP3 H1 HT 0.417000 1.00800 0 + 58991 TIP3 11575 TIP3 H2 HT 0.417000 1.00800 0 + 58992 TIP3 11576 TIP3 OH2 OT -0.834000 15.9994 0 + 58993 TIP3 11576 TIP3 H1 HT 0.417000 1.00800 0 + 58994 TIP3 11576 TIP3 H2 HT 0.417000 1.00800 0 + 58995 TIP3 11577 TIP3 OH2 OT -0.834000 15.9994 0 + 58996 TIP3 11577 TIP3 H1 HT 0.417000 1.00800 0 + 58997 TIP3 11577 TIP3 H2 HT 0.417000 1.00800 0 + 58998 TIP3 11578 TIP3 OH2 OT -0.834000 15.9994 0 + 58999 TIP3 11578 TIP3 H1 HT 0.417000 1.00800 0 + 59000 TIP3 11578 TIP3 H2 HT 0.417000 1.00800 0 + 59001 TIP3 11579 TIP3 OH2 OT -0.834000 15.9994 0 + 59002 TIP3 11579 TIP3 H1 HT 0.417000 1.00800 0 + 59003 TIP3 11579 TIP3 H2 HT 0.417000 1.00800 0 + 59004 TIP3 11580 TIP3 OH2 OT -0.834000 15.9994 0 + 59005 TIP3 11580 TIP3 H1 HT 0.417000 1.00800 0 + 59006 TIP3 11580 TIP3 H2 HT 0.417000 1.00800 0 + 59007 TIP3 11581 TIP3 OH2 OT -0.834000 15.9994 0 + 59008 TIP3 11581 TIP3 H1 HT 0.417000 1.00800 0 + 59009 TIP3 11581 TIP3 H2 HT 0.417000 1.00800 0 + 59010 TIP3 11582 TIP3 OH2 OT -0.834000 15.9994 0 + 59011 TIP3 11582 TIP3 H1 HT 0.417000 1.00800 0 + 59012 TIP3 11582 TIP3 H2 HT 0.417000 1.00800 0 + 59013 TIP3 11583 TIP3 OH2 OT -0.834000 15.9994 0 + 59014 TIP3 11583 TIP3 H1 HT 0.417000 1.00800 0 + 59015 TIP3 11583 TIP3 H2 HT 0.417000 1.00800 0 + 59016 TIP3 11584 TIP3 OH2 OT -0.834000 15.9994 0 + 59017 TIP3 11584 TIP3 H1 HT 0.417000 1.00800 0 + 59018 TIP3 11584 TIP3 H2 HT 0.417000 1.00800 0 + 59019 TIP3 11585 TIP3 OH2 OT -0.834000 15.9994 0 + 59020 TIP3 11585 TIP3 H1 HT 0.417000 1.00800 0 + 59021 TIP3 11585 TIP3 H2 HT 0.417000 1.00800 0 + 59022 TIP3 11586 TIP3 OH2 OT -0.834000 15.9994 0 + 59023 TIP3 11586 TIP3 H1 HT 0.417000 1.00800 0 + 59024 TIP3 11586 TIP3 H2 HT 0.417000 1.00800 0 + 59025 TIP3 11587 TIP3 OH2 OT -0.834000 15.9994 0 + 59026 TIP3 11587 TIP3 H1 HT 0.417000 1.00800 0 + 59027 TIP3 11587 TIP3 H2 HT 0.417000 1.00800 0 + 59028 TIP3 11588 TIP3 OH2 OT -0.834000 15.9994 0 + 59029 TIP3 11588 TIP3 H1 HT 0.417000 1.00800 0 + 59030 TIP3 11588 TIP3 H2 HT 0.417000 1.00800 0 + 59031 TIP3 11589 TIP3 OH2 OT -0.834000 15.9994 0 + 59032 TIP3 11589 TIP3 H1 HT 0.417000 1.00800 0 + 59033 TIP3 11589 TIP3 H2 HT 0.417000 1.00800 0 + 59034 TIP3 11590 TIP3 OH2 OT -0.834000 15.9994 0 + 59035 TIP3 11590 TIP3 H1 HT 0.417000 1.00800 0 + 59036 TIP3 11590 TIP3 H2 HT 0.417000 1.00800 0 + 59037 TIP3 11591 TIP3 OH2 OT -0.834000 15.9994 0 + 59038 TIP3 11591 TIP3 H1 HT 0.417000 1.00800 0 + 59039 TIP3 11591 TIP3 H2 HT 0.417000 1.00800 0 + 59040 TIP3 11592 TIP3 OH2 OT -0.834000 15.9994 0 + 59041 TIP3 11592 TIP3 H1 HT 0.417000 1.00800 0 + 59042 TIP3 11592 TIP3 H2 HT 0.417000 1.00800 0 + 59043 TIP3 11593 TIP3 OH2 OT -0.834000 15.9994 0 + 59044 TIP3 11593 TIP3 H1 HT 0.417000 1.00800 0 + 59045 TIP3 11593 TIP3 H2 HT 0.417000 1.00800 0 + 59046 TIP3 11594 TIP3 OH2 OT -0.834000 15.9994 0 + 59047 TIP3 11594 TIP3 H1 HT 0.417000 1.00800 0 + 59048 TIP3 11594 TIP3 H2 HT 0.417000 1.00800 0 + 59049 TIP3 11595 TIP3 OH2 OT -0.834000 15.9994 0 + 59050 TIP3 11595 TIP3 H1 HT 0.417000 1.00800 0 + 59051 TIP3 11595 TIP3 H2 HT 0.417000 1.00800 0 + 59052 TIP3 11596 TIP3 OH2 OT -0.834000 15.9994 0 + 59053 TIP3 11596 TIP3 H1 HT 0.417000 1.00800 0 + 59054 TIP3 11596 TIP3 H2 HT 0.417000 1.00800 0 + 59055 TIP3 11597 TIP3 OH2 OT -0.834000 15.9994 0 + 59056 TIP3 11597 TIP3 H1 HT 0.417000 1.00800 0 + 59057 TIP3 11597 TIP3 H2 HT 0.417000 1.00800 0 + 59058 TIP3 11598 TIP3 OH2 OT -0.834000 15.9994 0 + 59059 TIP3 11598 TIP3 H1 HT 0.417000 1.00800 0 + 59060 TIP3 11598 TIP3 H2 HT 0.417000 1.00800 0 + 59061 TIP3 11599 TIP3 OH2 OT -0.834000 15.9994 0 + 59062 TIP3 11599 TIP3 H1 HT 0.417000 1.00800 0 + 59063 TIP3 11599 TIP3 H2 HT 0.417000 1.00800 0 + 59064 TIP3 11600 TIP3 OH2 OT -0.834000 15.9994 0 + 59065 TIP3 11600 TIP3 H1 HT 0.417000 1.00800 0 + 59066 TIP3 11600 TIP3 H2 HT 0.417000 1.00800 0 + 59067 TIP3 11601 TIP3 OH2 OT -0.834000 15.9994 0 + 59068 TIP3 11601 TIP3 H1 HT 0.417000 1.00800 0 + 59069 TIP3 11601 TIP3 H2 HT 0.417000 1.00800 0 + 59070 TIP3 11602 TIP3 OH2 OT -0.834000 15.9994 0 + 59071 TIP3 11602 TIP3 H1 HT 0.417000 1.00800 0 + 59072 TIP3 11602 TIP3 H2 HT 0.417000 1.00800 0 + 59073 TIP3 11603 TIP3 OH2 OT -0.834000 15.9994 0 + 59074 TIP3 11603 TIP3 H1 HT 0.417000 1.00800 0 + 59075 TIP3 11603 TIP3 H2 HT 0.417000 1.00800 0 + 59076 TIP3 11604 TIP3 OH2 OT -0.834000 15.9994 0 + 59077 TIP3 11604 TIP3 H1 HT 0.417000 1.00800 0 + 59078 TIP3 11604 TIP3 H2 HT 0.417000 1.00800 0 + 59079 TIP3 11605 TIP3 OH2 OT -0.834000 15.9994 0 + 59080 TIP3 11605 TIP3 H1 HT 0.417000 1.00800 0 + 59081 TIP3 11605 TIP3 H2 HT 0.417000 1.00800 0 + 59082 TIP3 11606 TIP3 OH2 OT -0.834000 15.9994 0 + 59083 TIP3 11606 TIP3 H1 HT 0.417000 1.00800 0 + 59084 TIP3 11606 TIP3 H2 HT 0.417000 1.00800 0 + 59085 TIP3 11607 TIP3 OH2 OT -0.834000 15.9994 0 + 59086 TIP3 11607 TIP3 H1 HT 0.417000 1.00800 0 + 59087 TIP3 11607 TIP3 H2 HT 0.417000 1.00800 0 + 59088 TIP3 11608 TIP3 OH2 OT -0.834000 15.9994 0 + 59089 TIP3 11608 TIP3 H1 HT 0.417000 1.00800 0 + 59090 TIP3 11608 TIP3 H2 HT 0.417000 1.00800 0 + 59091 TIP3 11609 TIP3 OH2 OT -0.834000 15.9994 0 + 59092 TIP3 11609 TIP3 H1 HT 0.417000 1.00800 0 + 59093 TIP3 11609 TIP3 H2 HT 0.417000 1.00800 0 + 59094 TIP3 11610 TIP3 OH2 OT -0.834000 15.9994 0 + 59095 TIP3 11610 TIP3 H1 HT 0.417000 1.00800 0 + 59096 TIP3 11610 TIP3 H2 HT 0.417000 1.00800 0 + 59097 TIP3 11611 TIP3 OH2 OT -0.834000 15.9994 0 + 59098 TIP3 11611 TIP3 H1 HT 0.417000 1.00800 0 + 59099 TIP3 11611 TIP3 H2 HT 0.417000 1.00800 0 + 59100 TIP3 11612 TIP3 OH2 OT -0.834000 15.9994 0 + 59101 TIP3 11612 TIP3 H1 HT 0.417000 1.00800 0 + 59102 TIP3 11612 TIP3 H2 HT 0.417000 1.00800 0 + 59103 TIP3 11613 TIP3 OH2 OT -0.834000 15.9994 0 + 59104 TIP3 11613 TIP3 H1 HT 0.417000 1.00800 0 + 59105 TIP3 11613 TIP3 H2 HT 0.417000 1.00800 0 + 59106 TIP3 11614 TIP3 OH2 OT -0.834000 15.9994 0 + 59107 TIP3 11614 TIP3 H1 HT 0.417000 1.00800 0 + 59108 TIP3 11614 TIP3 H2 HT 0.417000 1.00800 0 + 59109 TIP3 11615 TIP3 OH2 OT -0.834000 15.9994 0 + 59110 TIP3 11615 TIP3 H1 HT 0.417000 1.00800 0 + 59111 TIP3 11615 TIP3 H2 HT 0.417000 1.00800 0 + 59112 TIP3 11616 TIP3 OH2 OT -0.834000 15.9994 0 + 59113 TIP3 11616 TIP3 H1 HT 0.417000 1.00800 0 + 59114 TIP3 11616 TIP3 H2 HT 0.417000 1.00800 0 + 59115 TIP3 11617 TIP3 OH2 OT -0.834000 15.9994 0 + 59116 TIP3 11617 TIP3 H1 HT 0.417000 1.00800 0 + 59117 TIP3 11617 TIP3 H2 HT 0.417000 1.00800 0 + 59118 TIP3 11618 TIP3 OH2 OT -0.834000 15.9994 0 + 59119 TIP3 11618 TIP3 H1 HT 0.417000 1.00800 0 + 59120 TIP3 11618 TIP3 H2 HT 0.417000 1.00800 0 + 59121 TIP3 11619 TIP3 OH2 OT -0.834000 15.9994 0 + 59122 TIP3 11619 TIP3 H1 HT 0.417000 1.00800 0 + 59123 TIP3 11619 TIP3 H2 HT 0.417000 1.00800 0 + 59124 TIP3 11620 TIP3 OH2 OT -0.834000 15.9994 0 + 59125 TIP3 11620 TIP3 H1 HT 0.417000 1.00800 0 + 59126 TIP3 11620 TIP3 H2 HT 0.417000 1.00800 0 + 59127 TIP3 11621 TIP3 OH2 OT -0.834000 15.9994 0 + 59128 TIP3 11621 TIP3 H1 HT 0.417000 1.00800 0 + 59129 TIP3 11621 TIP3 H2 HT 0.417000 1.00800 0 + 59130 TIP3 11622 TIP3 OH2 OT -0.834000 15.9994 0 + 59131 TIP3 11622 TIP3 H1 HT 0.417000 1.00800 0 + 59132 TIP3 11622 TIP3 H2 HT 0.417000 1.00800 0 + 59133 TIP3 11623 TIP3 OH2 OT -0.834000 15.9994 0 + 59134 TIP3 11623 TIP3 H1 HT 0.417000 1.00800 0 + 59135 TIP3 11623 TIP3 H2 HT 0.417000 1.00800 0 + 59136 TIP3 11624 TIP3 OH2 OT -0.834000 15.9994 0 + 59137 TIP3 11624 TIP3 H1 HT 0.417000 1.00800 0 + 59138 TIP3 11624 TIP3 H2 HT 0.417000 1.00800 0 + 59139 TIP3 11625 TIP3 OH2 OT -0.834000 15.9994 0 + 59140 TIP3 11625 TIP3 H1 HT 0.417000 1.00800 0 + 59141 TIP3 11625 TIP3 H2 HT 0.417000 1.00800 0 + 59142 TIP3 11626 TIP3 OH2 OT -0.834000 15.9994 0 + 59143 TIP3 11626 TIP3 H1 HT 0.417000 1.00800 0 + 59144 TIP3 11626 TIP3 H2 HT 0.417000 1.00800 0 + 59145 TIP3 11627 TIP3 OH2 OT -0.834000 15.9994 0 + 59146 TIP3 11627 TIP3 H1 HT 0.417000 1.00800 0 + 59147 TIP3 11627 TIP3 H2 HT 0.417000 1.00800 0 + 59148 TIP3 11628 TIP3 OH2 OT -0.834000 15.9994 0 + 59149 TIP3 11628 TIP3 H1 HT 0.417000 1.00800 0 + 59150 TIP3 11628 TIP3 H2 HT 0.417000 1.00800 0 + 59151 TIP3 11629 TIP3 OH2 OT -0.834000 15.9994 0 + 59152 TIP3 11629 TIP3 H1 HT 0.417000 1.00800 0 + 59153 TIP3 11629 TIP3 H2 HT 0.417000 1.00800 0 + 59154 TIP3 11630 TIP3 OH2 OT -0.834000 15.9994 0 + 59155 TIP3 11630 TIP3 H1 HT 0.417000 1.00800 0 + 59156 TIP3 11630 TIP3 H2 HT 0.417000 1.00800 0 + 59157 TIP3 11631 TIP3 OH2 OT -0.834000 15.9994 0 + 59158 TIP3 11631 TIP3 H1 HT 0.417000 1.00800 0 + 59159 TIP3 11631 TIP3 H2 HT 0.417000 1.00800 0 + 59160 TIP3 11632 TIP3 OH2 OT -0.834000 15.9994 0 + 59161 TIP3 11632 TIP3 H1 HT 0.417000 1.00800 0 + 59162 TIP3 11632 TIP3 H2 HT 0.417000 1.00800 0 + 59163 TIP3 11633 TIP3 OH2 OT -0.834000 15.9994 0 + 59164 TIP3 11633 TIP3 H1 HT 0.417000 1.00800 0 + 59165 TIP3 11633 TIP3 H2 HT 0.417000 1.00800 0 + 59166 TIP3 11634 TIP3 OH2 OT -0.834000 15.9994 0 + 59167 TIP3 11634 TIP3 H1 HT 0.417000 1.00800 0 + 59168 TIP3 11634 TIP3 H2 HT 0.417000 1.00800 0 + 59169 TIP3 11635 TIP3 OH2 OT -0.834000 15.9994 0 + 59170 TIP3 11635 TIP3 H1 HT 0.417000 1.00800 0 + 59171 TIP3 11635 TIP3 H2 HT 0.417000 1.00800 0 + 59172 TIP3 11636 TIP3 OH2 OT -0.834000 15.9994 0 + 59173 TIP3 11636 TIP3 H1 HT 0.417000 1.00800 0 + 59174 TIP3 11636 TIP3 H2 HT 0.417000 1.00800 0 + 59175 TIP3 11637 TIP3 OH2 OT -0.834000 15.9994 0 + 59176 TIP3 11637 TIP3 H1 HT 0.417000 1.00800 0 + 59177 TIP3 11637 TIP3 H2 HT 0.417000 1.00800 0 + 59178 TIP3 11638 TIP3 OH2 OT -0.834000 15.9994 0 + 59179 TIP3 11638 TIP3 H1 HT 0.417000 1.00800 0 + 59180 TIP3 11638 TIP3 H2 HT 0.417000 1.00800 0 + 59181 TIP3 11639 TIP3 OH2 OT -0.834000 15.9994 0 + 59182 TIP3 11639 TIP3 H1 HT 0.417000 1.00800 0 + 59183 TIP3 11639 TIP3 H2 HT 0.417000 1.00800 0 + 59184 TIP3 11640 TIP3 OH2 OT -0.834000 15.9994 0 + 59185 TIP3 11640 TIP3 H1 HT 0.417000 1.00800 0 + 59186 TIP3 11640 TIP3 H2 HT 0.417000 1.00800 0 + 59187 TIP3 11641 TIP3 OH2 OT -0.834000 15.9994 0 + 59188 TIP3 11641 TIP3 H1 HT 0.417000 1.00800 0 + 59189 TIP3 11641 TIP3 H2 HT 0.417000 1.00800 0 + 59190 TIP3 11642 TIP3 OH2 OT -0.834000 15.9994 0 + 59191 TIP3 11642 TIP3 H1 HT 0.417000 1.00800 0 + 59192 TIP3 11642 TIP3 H2 HT 0.417000 1.00800 0 + 59193 TIP3 11643 TIP3 OH2 OT -0.834000 15.9994 0 + 59194 TIP3 11643 TIP3 H1 HT 0.417000 1.00800 0 + 59195 TIP3 11643 TIP3 H2 HT 0.417000 1.00800 0 + 59196 TIP3 11644 TIP3 OH2 OT -0.834000 15.9994 0 + 59197 TIP3 11644 TIP3 H1 HT 0.417000 1.00800 0 + 59198 TIP3 11644 TIP3 H2 HT 0.417000 1.00800 0 + 59199 TIP3 11645 TIP3 OH2 OT -0.834000 15.9994 0 + 59200 TIP3 11645 TIP3 H1 HT 0.417000 1.00800 0 + 59201 TIP3 11645 TIP3 H2 HT 0.417000 1.00800 0 + 59202 TIP3 11646 TIP3 OH2 OT -0.834000 15.9994 0 + 59203 TIP3 11646 TIP3 H1 HT 0.417000 1.00800 0 + 59204 TIP3 11646 TIP3 H2 HT 0.417000 1.00800 0 + 59205 TIP3 11647 TIP3 OH2 OT -0.834000 15.9994 0 + 59206 TIP3 11647 TIP3 H1 HT 0.417000 1.00800 0 + 59207 TIP3 11647 TIP3 H2 HT 0.417000 1.00800 0 + 59208 TIP3 11648 TIP3 OH2 OT -0.834000 15.9994 0 + 59209 TIP3 11648 TIP3 H1 HT 0.417000 1.00800 0 + 59210 TIP3 11648 TIP3 H2 HT 0.417000 1.00800 0 + 59211 TIP3 11649 TIP3 OH2 OT -0.834000 15.9994 0 + 59212 TIP3 11649 TIP3 H1 HT 0.417000 1.00800 0 + 59213 TIP3 11649 TIP3 H2 HT 0.417000 1.00800 0 + 59214 TIP3 11650 TIP3 OH2 OT -0.834000 15.9994 0 + 59215 TIP3 11650 TIP3 H1 HT 0.417000 1.00800 0 + 59216 TIP3 11650 TIP3 H2 HT 0.417000 1.00800 0 + 59217 TIP3 11651 TIP3 OH2 OT -0.834000 15.9994 0 + 59218 TIP3 11651 TIP3 H1 HT 0.417000 1.00800 0 + 59219 TIP3 11651 TIP3 H2 HT 0.417000 1.00800 0 + 59220 TIP3 11652 TIP3 OH2 OT -0.834000 15.9994 0 + 59221 TIP3 11652 TIP3 H1 HT 0.417000 1.00800 0 + 59222 TIP3 11652 TIP3 H2 HT 0.417000 1.00800 0 + 59223 TIP3 11653 TIP3 OH2 OT -0.834000 15.9994 0 + 59224 TIP3 11653 TIP3 H1 HT 0.417000 1.00800 0 + 59225 TIP3 11653 TIP3 H2 HT 0.417000 1.00800 0 + 59226 TIP3 11654 TIP3 OH2 OT -0.834000 15.9994 0 + 59227 TIP3 11654 TIP3 H1 HT 0.417000 1.00800 0 + 59228 TIP3 11654 TIP3 H2 HT 0.417000 1.00800 0 + 59229 TIP3 11655 TIP3 OH2 OT -0.834000 15.9994 0 + 59230 TIP3 11655 TIP3 H1 HT 0.417000 1.00800 0 + 59231 TIP3 11655 TIP3 H2 HT 0.417000 1.00800 0 + 59232 TIP3 11656 TIP3 OH2 OT -0.834000 15.9994 0 + 59233 TIP3 11656 TIP3 H1 HT 0.417000 1.00800 0 + 59234 TIP3 11656 TIP3 H2 HT 0.417000 1.00800 0 + 59235 TIP3 11657 TIP3 OH2 OT -0.834000 15.9994 0 + 59236 TIP3 11657 TIP3 H1 HT 0.417000 1.00800 0 + 59237 TIP3 11657 TIP3 H2 HT 0.417000 1.00800 0 + 59238 TIP3 11658 TIP3 OH2 OT -0.834000 15.9994 0 + 59239 TIP3 11658 TIP3 H1 HT 0.417000 1.00800 0 + 59240 TIP3 11658 TIP3 H2 HT 0.417000 1.00800 0 + 59241 TIP3 11659 TIP3 OH2 OT -0.834000 15.9994 0 + 59242 TIP3 11659 TIP3 H1 HT 0.417000 1.00800 0 + 59243 TIP3 11659 TIP3 H2 HT 0.417000 1.00800 0 + 59244 TIP3 11660 TIP3 OH2 OT -0.834000 15.9994 0 + 59245 TIP3 11660 TIP3 H1 HT 0.417000 1.00800 0 + 59246 TIP3 11660 TIP3 H2 HT 0.417000 1.00800 0 + 59247 TIP3 11661 TIP3 OH2 OT -0.834000 15.9994 0 + 59248 TIP3 11661 TIP3 H1 HT 0.417000 1.00800 0 + 59249 TIP3 11661 TIP3 H2 HT 0.417000 1.00800 0 + 59250 TIP3 11662 TIP3 OH2 OT -0.834000 15.9994 0 + 59251 TIP3 11662 TIP3 H1 HT 0.417000 1.00800 0 + 59252 TIP3 11662 TIP3 H2 HT 0.417000 1.00800 0 + 59253 TIP3 11663 TIP3 OH2 OT -0.834000 15.9994 0 + 59254 TIP3 11663 TIP3 H1 HT 0.417000 1.00800 0 + 59255 TIP3 11663 TIP3 H2 HT 0.417000 1.00800 0 + 59256 TIP3 11664 TIP3 OH2 OT -0.834000 15.9994 0 + 59257 TIP3 11664 TIP3 H1 HT 0.417000 1.00800 0 + 59258 TIP3 11664 TIP3 H2 HT 0.417000 1.00800 0 + 59259 TIP3 11665 TIP3 OH2 OT -0.834000 15.9994 0 + 59260 TIP3 11665 TIP3 H1 HT 0.417000 1.00800 0 + 59261 TIP3 11665 TIP3 H2 HT 0.417000 1.00800 0 + 59262 TIP3 11666 TIP3 OH2 OT -0.834000 15.9994 0 + 59263 TIP3 11666 TIP3 H1 HT 0.417000 1.00800 0 + 59264 TIP3 11666 TIP3 H2 HT 0.417000 1.00800 0 + 59265 TIP3 11667 TIP3 OH2 OT -0.834000 15.9994 0 + 59266 TIP3 11667 TIP3 H1 HT 0.417000 1.00800 0 + 59267 TIP3 11667 TIP3 H2 HT 0.417000 1.00800 0 + 59268 TIP3 11668 TIP3 OH2 OT -0.834000 15.9994 0 + 59269 TIP3 11668 TIP3 H1 HT 0.417000 1.00800 0 + 59270 TIP3 11668 TIP3 H2 HT 0.417000 1.00800 0 + 59271 TIP3 11669 TIP3 OH2 OT -0.834000 15.9994 0 + 59272 TIP3 11669 TIP3 H1 HT 0.417000 1.00800 0 + 59273 TIP3 11669 TIP3 H2 HT 0.417000 1.00800 0 + 59274 TIP3 11670 TIP3 OH2 OT -0.834000 15.9994 0 + 59275 TIP3 11670 TIP3 H1 HT 0.417000 1.00800 0 + 59276 TIP3 11670 TIP3 H2 HT 0.417000 1.00800 0 + 59277 TIP3 11671 TIP3 OH2 OT -0.834000 15.9994 0 + 59278 TIP3 11671 TIP3 H1 HT 0.417000 1.00800 0 + 59279 TIP3 11671 TIP3 H2 HT 0.417000 1.00800 0 + 59280 TIP3 11672 TIP3 OH2 OT -0.834000 15.9994 0 + 59281 TIP3 11672 TIP3 H1 HT 0.417000 1.00800 0 + 59282 TIP3 11672 TIP3 H2 HT 0.417000 1.00800 0 + 59283 TIP3 11673 TIP3 OH2 OT -0.834000 15.9994 0 + 59284 TIP3 11673 TIP3 H1 HT 0.417000 1.00800 0 + 59285 TIP3 11673 TIP3 H2 HT 0.417000 1.00800 0 + 59286 TIP3 11674 TIP3 OH2 OT -0.834000 15.9994 0 + 59287 TIP3 11674 TIP3 H1 HT 0.417000 1.00800 0 + 59288 TIP3 11674 TIP3 H2 HT 0.417000 1.00800 0 + 59289 TIP3 11675 TIP3 OH2 OT -0.834000 15.9994 0 + 59290 TIP3 11675 TIP3 H1 HT 0.417000 1.00800 0 + 59291 TIP3 11675 TIP3 H2 HT 0.417000 1.00800 0 + 59292 TIP3 11676 TIP3 OH2 OT -0.834000 15.9994 0 + 59293 TIP3 11676 TIP3 H1 HT 0.417000 1.00800 0 + 59294 TIP3 11676 TIP3 H2 HT 0.417000 1.00800 0 + 59295 TIP3 11677 TIP3 OH2 OT -0.834000 15.9994 0 + 59296 TIP3 11677 TIP3 H1 HT 0.417000 1.00800 0 + 59297 TIP3 11677 TIP3 H2 HT 0.417000 1.00800 0 + 59298 TIP3 11678 TIP3 OH2 OT -0.834000 15.9994 0 + 59299 TIP3 11678 TIP3 H1 HT 0.417000 1.00800 0 + 59300 TIP3 11678 TIP3 H2 HT 0.417000 1.00800 0 + 59301 TIP3 11679 TIP3 OH2 OT -0.834000 15.9994 0 + 59302 TIP3 11679 TIP3 H1 HT 0.417000 1.00800 0 + 59303 TIP3 11679 TIP3 H2 HT 0.417000 1.00800 0 + 59304 TIP3 11680 TIP3 OH2 OT -0.834000 15.9994 0 + 59305 TIP3 11680 TIP3 H1 HT 0.417000 1.00800 0 + 59306 TIP3 11680 TIP3 H2 HT 0.417000 1.00800 0 + 59307 TIP3 11681 TIP3 OH2 OT -0.834000 15.9994 0 + 59308 TIP3 11681 TIP3 H1 HT 0.417000 1.00800 0 + 59309 TIP3 11681 TIP3 H2 HT 0.417000 1.00800 0 + 59310 TIP3 11682 TIP3 OH2 OT -0.834000 15.9994 0 + 59311 TIP3 11682 TIP3 H1 HT 0.417000 1.00800 0 + 59312 TIP3 11682 TIP3 H2 HT 0.417000 1.00800 0 + 59313 TIP3 11683 TIP3 OH2 OT -0.834000 15.9994 0 + 59314 TIP3 11683 TIP3 H1 HT 0.417000 1.00800 0 + 59315 TIP3 11683 TIP3 H2 HT 0.417000 1.00800 0 + 59316 TIP3 11684 TIP3 OH2 OT -0.834000 15.9994 0 + 59317 TIP3 11684 TIP3 H1 HT 0.417000 1.00800 0 + 59318 TIP3 11684 TIP3 H2 HT 0.417000 1.00800 0 + 59319 TIP3 11685 TIP3 OH2 OT -0.834000 15.9994 0 + 59320 TIP3 11685 TIP3 H1 HT 0.417000 1.00800 0 + 59321 TIP3 11685 TIP3 H2 HT 0.417000 1.00800 0 + 59322 TIP3 11686 TIP3 OH2 OT -0.834000 15.9994 0 + 59323 TIP3 11686 TIP3 H1 HT 0.417000 1.00800 0 + 59324 TIP3 11686 TIP3 H2 HT 0.417000 1.00800 0 + 59325 TIP3 11687 TIP3 OH2 OT -0.834000 15.9994 0 + 59326 TIP3 11687 TIP3 H1 HT 0.417000 1.00800 0 + 59327 TIP3 11687 TIP3 H2 HT 0.417000 1.00800 0 + 59328 TIP3 11688 TIP3 OH2 OT -0.834000 15.9994 0 + 59329 TIP3 11688 TIP3 H1 HT 0.417000 1.00800 0 + 59330 TIP3 11688 TIP3 H2 HT 0.417000 1.00800 0 + 59331 TIP3 11689 TIP3 OH2 OT -0.834000 15.9994 0 + 59332 TIP3 11689 TIP3 H1 HT 0.417000 1.00800 0 + 59333 TIP3 11689 TIP3 H2 HT 0.417000 1.00800 0 + 59334 TIP3 11690 TIP3 OH2 OT -0.834000 15.9994 0 + 59335 TIP3 11690 TIP3 H1 HT 0.417000 1.00800 0 + 59336 TIP3 11690 TIP3 H2 HT 0.417000 1.00800 0 + 59337 TIP3 11691 TIP3 OH2 OT -0.834000 15.9994 0 + 59338 TIP3 11691 TIP3 H1 HT 0.417000 1.00800 0 + 59339 TIP3 11691 TIP3 H2 HT 0.417000 1.00800 0 + 59340 TIP3 11692 TIP3 OH2 OT -0.834000 15.9994 0 + 59341 TIP3 11692 TIP3 H1 HT 0.417000 1.00800 0 + 59342 TIP3 11692 TIP3 H2 HT 0.417000 1.00800 0 + 59343 TIP3 11693 TIP3 OH2 OT -0.834000 15.9994 0 + 59344 TIP3 11693 TIP3 H1 HT 0.417000 1.00800 0 + 59345 TIP3 11693 TIP3 H2 HT 0.417000 1.00800 0 + 59346 TIP3 11694 TIP3 OH2 OT -0.834000 15.9994 0 + 59347 TIP3 11694 TIP3 H1 HT 0.417000 1.00800 0 + 59348 TIP3 11694 TIP3 H2 HT 0.417000 1.00800 0 + 59349 TIP3 11695 TIP3 OH2 OT -0.834000 15.9994 0 + 59350 TIP3 11695 TIP3 H1 HT 0.417000 1.00800 0 + 59351 TIP3 11695 TIP3 H2 HT 0.417000 1.00800 0 + 59352 TIP3 11696 TIP3 OH2 OT -0.834000 15.9994 0 + 59353 TIP3 11696 TIP3 H1 HT 0.417000 1.00800 0 + 59354 TIP3 11696 TIP3 H2 HT 0.417000 1.00800 0 + 59355 TIP3 11697 TIP3 OH2 OT -0.834000 15.9994 0 + 59356 TIP3 11697 TIP3 H1 HT 0.417000 1.00800 0 + 59357 TIP3 11697 TIP3 H2 HT 0.417000 1.00800 0 + 59358 TIP3 11698 TIP3 OH2 OT -0.834000 15.9994 0 + 59359 TIP3 11698 TIP3 H1 HT 0.417000 1.00800 0 + 59360 TIP3 11698 TIP3 H2 HT 0.417000 1.00800 0 + 59361 TIP3 11699 TIP3 OH2 OT -0.834000 15.9994 0 + 59362 TIP3 11699 TIP3 H1 HT 0.417000 1.00800 0 + 59363 TIP3 11699 TIP3 H2 HT 0.417000 1.00800 0 + 59364 TIP3 11700 TIP3 OH2 OT -0.834000 15.9994 0 + 59365 TIP3 11700 TIP3 H1 HT 0.417000 1.00800 0 + 59366 TIP3 11700 TIP3 H2 HT 0.417000 1.00800 0 + 59367 TIP3 11701 TIP3 OH2 OT -0.834000 15.9994 0 + 59368 TIP3 11701 TIP3 H1 HT 0.417000 1.00800 0 + 59369 TIP3 11701 TIP3 H2 HT 0.417000 1.00800 0 + 59370 TIP3 11702 TIP3 OH2 OT -0.834000 15.9994 0 + 59371 TIP3 11702 TIP3 H1 HT 0.417000 1.00800 0 + 59372 TIP3 11702 TIP3 H2 HT 0.417000 1.00800 0 + 59373 TIP3 11703 TIP3 OH2 OT -0.834000 15.9994 0 + 59374 TIP3 11703 TIP3 H1 HT 0.417000 1.00800 0 + 59375 TIP3 11703 TIP3 H2 HT 0.417000 1.00800 0 + 59376 TIP3 11704 TIP3 OH2 OT -0.834000 15.9994 0 + 59377 TIP3 11704 TIP3 H1 HT 0.417000 1.00800 0 + 59378 TIP3 11704 TIP3 H2 HT 0.417000 1.00800 0 + 59379 TIP3 11705 TIP3 OH2 OT -0.834000 15.9994 0 + 59380 TIP3 11705 TIP3 H1 HT 0.417000 1.00800 0 + 59381 TIP3 11705 TIP3 H2 HT 0.417000 1.00800 0 + 59382 TIP3 11706 TIP3 OH2 OT -0.834000 15.9994 0 + 59383 TIP3 11706 TIP3 H1 HT 0.417000 1.00800 0 + 59384 TIP3 11706 TIP3 H2 HT 0.417000 1.00800 0 + 59385 TIP3 11707 TIP3 OH2 OT -0.834000 15.9994 0 + 59386 TIP3 11707 TIP3 H1 HT 0.417000 1.00800 0 + 59387 TIP3 11707 TIP3 H2 HT 0.417000 1.00800 0 + 59388 TIP3 11708 TIP3 OH2 OT -0.834000 15.9994 0 + 59389 TIP3 11708 TIP3 H1 HT 0.417000 1.00800 0 + 59390 TIP3 11708 TIP3 H2 HT 0.417000 1.00800 0 + 59391 TIP3 11709 TIP3 OH2 OT -0.834000 15.9994 0 + 59392 TIP3 11709 TIP3 H1 HT 0.417000 1.00800 0 + 59393 TIP3 11709 TIP3 H2 HT 0.417000 1.00800 0 + 59394 TIP3 11710 TIP3 OH2 OT -0.834000 15.9994 0 + 59395 TIP3 11710 TIP3 H1 HT 0.417000 1.00800 0 + 59396 TIP3 11710 TIP3 H2 HT 0.417000 1.00800 0 + 59397 TIP3 11711 TIP3 OH2 OT -0.834000 15.9994 0 + 59398 TIP3 11711 TIP3 H1 HT 0.417000 1.00800 0 + 59399 TIP3 11711 TIP3 H2 HT 0.417000 1.00800 0 + 59400 TIP3 11712 TIP3 OH2 OT -0.834000 15.9994 0 + 59401 TIP3 11712 TIP3 H1 HT 0.417000 1.00800 0 + 59402 TIP3 11712 TIP3 H2 HT 0.417000 1.00800 0 + 59403 TIP3 11713 TIP3 OH2 OT -0.834000 15.9994 0 + 59404 TIP3 11713 TIP3 H1 HT 0.417000 1.00800 0 + 59405 TIP3 11713 TIP3 H2 HT 0.417000 1.00800 0 + 59406 TIP3 11714 TIP3 OH2 OT -0.834000 15.9994 0 + 59407 TIP3 11714 TIP3 H1 HT 0.417000 1.00800 0 + 59408 TIP3 11714 TIP3 H2 HT 0.417000 1.00800 0 + 59409 TIP3 11715 TIP3 OH2 OT -0.834000 15.9994 0 + 59410 TIP3 11715 TIP3 H1 HT 0.417000 1.00800 0 + 59411 TIP3 11715 TIP3 H2 HT 0.417000 1.00800 0 + 59412 TIP3 11716 TIP3 OH2 OT -0.834000 15.9994 0 + 59413 TIP3 11716 TIP3 H1 HT 0.417000 1.00800 0 + 59414 TIP3 11716 TIP3 H2 HT 0.417000 1.00800 0 + 59415 TIP3 11717 TIP3 OH2 OT -0.834000 15.9994 0 + 59416 TIP3 11717 TIP3 H1 HT 0.417000 1.00800 0 + 59417 TIP3 11717 TIP3 H2 HT 0.417000 1.00800 0 + 59418 TIP3 11718 TIP3 OH2 OT -0.834000 15.9994 0 + 59419 TIP3 11718 TIP3 H1 HT 0.417000 1.00800 0 + 59420 TIP3 11718 TIP3 H2 HT 0.417000 1.00800 0 + 59421 TIP3 11719 TIP3 OH2 OT -0.834000 15.9994 0 + 59422 TIP3 11719 TIP3 H1 HT 0.417000 1.00800 0 + 59423 TIP3 11719 TIP3 H2 HT 0.417000 1.00800 0 + 59424 TIP3 11720 TIP3 OH2 OT -0.834000 15.9994 0 + 59425 TIP3 11720 TIP3 H1 HT 0.417000 1.00800 0 + 59426 TIP3 11720 TIP3 H2 HT 0.417000 1.00800 0 + 59427 TIP3 11721 TIP3 OH2 OT -0.834000 15.9994 0 + 59428 TIP3 11721 TIP3 H1 HT 0.417000 1.00800 0 + 59429 TIP3 11721 TIP3 H2 HT 0.417000 1.00800 0 + 59430 TIP3 11722 TIP3 OH2 OT -0.834000 15.9994 0 + 59431 TIP3 11722 TIP3 H1 HT 0.417000 1.00800 0 + 59432 TIP3 11722 TIP3 H2 HT 0.417000 1.00800 0 + 59433 TIP3 11723 TIP3 OH2 OT -0.834000 15.9994 0 + 59434 TIP3 11723 TIP3 H1 HT 0.417000 1.00800 0 + 59435 TIP3 11723 TIP3 H2 HT 0.417000 1.00800 0 + 59436 TIP3 11724 TIP3 OH2 OT -0.834000 15.9994 0 + 59437 TIP3 11724 TIP3 H1 HT 0.417000 1.00800 0 + 59438 TIP3 11724 TIP3 H2 HT 0.417000 1.00800 0 + 59439 TIP3 11725 TIP3 OH2 OT -0.834000 15.9994 0 + 59440 TIP3 11725 TIP3 H1 HT 0.417000 1.00800 0 + 59441 TIP3 11725 TIP3 H2 HT 0.417000 1.00800 0 + 59442 TIP3 11726 TIP3 OH2 OT -0.834000 15.9994 0 + 59443 TIP3 11726 TIP3 H1 HT 0.417000 1.00800 0 + 59444 TIP3 11726 TIP3 H2 HT 0.417000 1.00800 0 + 59445 TIP3 11727 TIP3 OH2 OT -0.834000 15.9994 0 + 59446 TIP3 11727 TIP3 H1 HT 0.417000 1.00800 0 + 59447 TIP3 11727 TIP3 H2 HT 0.417000 1.00800 0 + 59448 TIP3 11728 TIP3 OH2 OT -0.834000 15.9994 0 + 59449 TIP3 11728 TIP3 H1 HT 0.417000 1.00800 0 + 59450 TIP3 11728 TIP3 H2 HT 0.417000 1.00800 0 + 59451 TIP3 11729 TIP3 OH2 OT -0.834000 15.9994 0 + 59452 TIP3 11729 TIP3 H1 HT 0.417000 1.00800 0 + 59453 TIP3 11729 TIP3 H2 HT 0.417000 1.00800 0 + 59454 TIP3 11730 TIP3 OH2 OT -0.834000 15.9994 0 + 59455 TIP3 11730 TIP3 H1 HT 0.417000 1.00800 0 + 59456 TIP3 11730 TIP3 H2 HT 0.417000 1.00800 0 + 59457 TIP3 11731 TIP3 OH2 OT -0.834000 15.9994 0 + 59458 TIP3 11731 TIP3 H1 HT 0.417000 1.00800 0 + 59459 TIP3 11731 TIP3 H2 HT 0.417000 1.00800 0 + 59460 TIP3 11732 TIP3 OH2 OT -0.834000 15.9994 0 + 59461 TIP3 11732 TIP3 H1 HT 0.417000 1.00800 0 + 59462 TIP3 11732 TIP3 H2 HT 0.417000 1.00800 0 + 59463 TIP3 11733 TIP3 OH2 OT -0.834000 15.9994 0 + 59464 TIP3 11733 TIP3 H1 HT 0.417000 1.00800 0 + 59465 TIP3 11733 TIP3 H2 HT 0.417000 1.00800 0 + 59466 TIP3 11734 TIP3 OH2 OT -0.834000 15.9994 0 + 59467 TIP3 11734 TIP3 H1 HT 0.417000 1.00800 0 + 59468 TIP3 11734 TIP3 H2 HT 0.417000 1.00800 0 + 59469 TIP3 11735 TIP3 OH2 OT -0.834000 15.9994 0 + 59470 TIP3 11735 TIP3 H1 HT 0.417000 1.00800 0 + 59471 TIP3 11735 TIP3 H2 HT 0.417000 1.00800 0 + 59472 TIP3 11736 TIP3 OH2 OT -0.834000 15.9994 0 + 59473 TIP3 11736 TIP3 H1 HT 0.417000 1.00800 0 + 59474 TIP3 11736 TIP3 H2 HT 0.417000 1.00800 0 + 59475 TIP3 11737 TIP3 OH2 OT -0.834000 15.9994 0 + 59476 TIP3 11737 TIP3 H1 HT 0.417000 1.00800 0 + 59477 TIP3 11737 TIP3 H2 HT 0.417000 1.00800 0 + 59478 TIP3 11738 TIP3 OH2 OT -0.834000 15.9994 0 + 59479 TIP3 11738 TIP3 H1 HT 0.417000 1.00800 0 + 59480 TIP3 11738 TIP3 H2 HT 0.417000 1.00800 0 + 59481 TIP3 11739 TIP3 OH2 OT -0.834000 15.9994 0 + 59482 TIP3 11739 TIP3 H1 HT 0.417000 1.00800 0 + 59483 TIP3 11739 TIP3 H2 HT 0.417000 1.00800 0 + 59484 TIP3 11740 TIP3 OH2 OT -0.834000 15.9994 0 + 59485 TIP3 11740 TIP3 H1 HT 0.417000 1.00800 0 + 59486 TIP3 11740 TIP3 H2 HT 0.417000 1.00800 0 + 59487 TIP3 11741 TIP3 OH2 OT -0.834000 15.9994 0 + 59488 TIP3 11741 TIP3 H1 HT 0.417000 1.00800 0 + 59489 TIP3 11741 TIP3 H2 HT 0.417000 1.00800 0 + 59490 TIP3 11742 TIP3 OH2 OT -0.834000 15.9994 0 + 59491 TIP3 11742 TIP3 H1 HT 0.417000 1.00800 0 + 59492 TIP3 11742 TIP3 H2 HT 0.417000 1.00800 0 + 59493 TIP3 11743 TIP3 OH2 OT -0.834000 15.9994 0 + 59494 TIP3 11743 TIP3 H1 HT 0.417000 1.00800 0 + 59495 TIP3 11743 TIP3 H2 HT 0.417000 1.00800 0 + 59496 TIP3 11744 TIP3 OH2 OT -0.834000 15.9994 0 + 59497 TIP3 11744 TIP3 H1 HT 0.417000 1.00800 0 + 59498 TIP3 11744 TIP3 H2 HT 0.417000 1.00800 0 + 59499 TIP3 11745 TIP3 OH2 OT -0.834000 15.9994 0 + 59500 TIP3 11745 TIP3 H1 HT 0.417000 1.00800 0 + 59501 TIP3 11745 TIP3 H2 HT 0.417000 1.00800 0 + 59502 TIP3 11746 TIP3 OH2 OT -0.834000 15.9994 0 + 59503 TIP3 11746 TIP3 H1 HT 0.417000 1.00800 0 + 59504 TIP3 11746 TIP3 H2 HT 0.417000 1.00800 0 + 59505 TIP3 11747 TIP3 OH2 OT -0.834000 15.9994 0 + 59506 TIP3 11747 TIP3 H1 HT 0.417000 1.00800 0 + 59507 TIP3 11747 TIP3 H2 HT 0.417000 1.00800 0 + 59508 TIP3 11748 TIP3 OH2 OT -0.834000 15.9994 0 + 59509 TIP3 11748 TIP3 H1 HT 0.417000 1.00800 0 + 59510 TIP3 11748 TIP3 H2 HT 0.417000 1.00800 0 + 59511 TIP3 11749 TIP3 OH2 OT -0.834000 15.9994 0 + 59512 TIP3 11749 TIP3 H1 HT 0.417000 1.00800 0 + 59513 TIP3 11749 TIP3 H2 HT 0.417000 1.00800 0 + 59514 TIP3 11750 TIP3 OH2 OT -0.834000 15.9994 0 + 59515 TIP3 11750 TIP3 H1 HT 0.417000 1.00800 0 + 59516 TIP3 11750 TIP3 H2 HT 0.417000 1.00800 0 + 59517 TIP3 11751 TIP3 OH2 OT -0.834000 15.9994 0 + 59518 TIP3 11751 TIP3 H1 HT 0.417000 1.00800 0 + 59519 TIP3 11751 TIP3 H2 HT 0.417000 1.00800 0 + 59520 TIP3 11752 TIP3 OH2 OT -0.834000 15.9994 0 + 59521 TIP3 11752 TIP3 H1 HT 0.417000 1.00800 0 + 59522 TIP3 11752 TIP3 H2 HT 0.417000 1.00800 0 + 59523 TIP3 11753 TIP3 OH2 OT -0.834000 15.9994 0 + 59524 TIP3 11753 TIP3 H1 HT 0.417000 1.00800 0 + 59525 TIP3 11753 TIP3 H2 HT 0.417000 1.00800 0 + 59526 TIP3 11754 TIP3 OH2 OT -0.834000 15.9994 0 + 59527 TIP3 11754 TIP3 H1 HT 0.417000 1.00800 0 + 59528 TIP3 11754 TIP3 H2 HT 0.417000 1.00800 0 + 59529 TIP3 11755 TIP3 OH2 OT -0.834000 15.9994 0 + 59530 TIP3 11755 TIP3 H1 HT 0.417000 1.00800 0 + 59531 TIP3 11755 TIP3 H2 HT 0.417000 1.00800 0 + 59532 TIP3 11756 TIP3 OH2 OT -0.834000 15.9994 0 + 59533 TIP3 11756 TIP3 H1 HT 0.417000 1.00800 0 + 59534 TIP3 11756 TIP3 H2 HT 0.417000 1.00800 0 + 59535 TIP3 11757 TIP3 OH2 OT -0.834000 15.9994 0 + 59536 TIP3 11757 TIP3 H1 HT 0.417000 1.00800 0 + 59537 TIP3 11757 TIP3 H2 HT 0.417000 1.00800 0 + 59538 TIP3 11758 TIP3 OH2 OT -0.834000 15.9994 0 + 59539 TIP3 11758 TIP3 H1 HT 0.417000 1.00800 0 + 59540 TIP3 11758 TIP3 H2 HT 0.417000 1.00800 0 + 59541 TIP3 11759 TIP3 OH2 OT -0.834000 15.9994 0 + 59542 TIP3 11759 TIP3 H1 HT 0.417000 1.00800 0 + 59543 TIP3 11759 TIP3 H2 HT 0.417000 1.00800 0 + 59544 TIP3 11760 TIP3 OH2 OT -0.834000 15.9994 0 + 59545 TIP3 11760 TIP3 H1 HT 0.417000 1.00800 0 + 59546 TIP3 11760 TIP3 H2 HT 0.417000 1.00800 0 + 59547 TIP3 11761 TIP3 OH2 OT -0.834000 15.9994 0 + 59548 TIP3 11761 TIP3 H1 HT 0.417000 1.00800 0 + 59549 TIP3 11761 TIP3 H2 HT 0.417000 1.00800 0 + 59550 TIP3 11762 TIP3 OH2 OT -0.834000 15.9994 0 + 59551 TIP3 11762 TIP3 H1 HT 0.417000 1.00800 0 + 59552 TIP3 11762 TIP3 H2 HT 0.417000 1.00800 0 + 59553 TIP3 11763 TIP3 OH2 OT -0.834000 15.9994 0 + 59554 TIP3 11763 TIP3 H1 HT 0.417000 1.00800 0 + 59555 TIP3 11763 TIP3 H2 HT 0.417000 1.00800 0 + 59556 TIP3 11764 TIP3 OH2 OT -0.834000 15.9994 0 + 59557 TIP3 11764 TIP3 H1 HT 0.417000 1.00800 0 + 59558 TIP3 11764 TIP3 H2 HT 0.417000 1.00800 0 + 59559 TIP3 11765 TIP3 OH2 OT -0.834000 15.9994 0 + 59560 TIP3 11765 TIP3 H1 HT 0.417000 1.00800 0 + 59561 TIP3 11765 TIP3 H2 HT 0.417000 1.00800 0 + 59562 TIP3 11766 TIP3 OH2 OT -0.834000 15.9994 0 + 59563 TIP3 11766 TIP3 H1 HT 0.417000 1.00800 0 + 59564 TIP3 11766 TIP3 H2 HT 0.417000 1.00800 0 + 59565 TIP3 11767 TIP3 OH2 OT -0.834000 15.9994 0 + 59566 TIP3 11767 TIP3 H1 HT 0.417000 1.00800 0 + 59567 TIP3 11767 TIP3 H2 HT 0.417000 1.00800 0 + 59568 TIP3 11768 TIP3 OH2 OT -0.834000 15.9994 0 + 59569 TIP3 11768 TIP3 H1 HT 0.417000 1.00800 0 + 59570 TIP3 11768 TIP3 H2 HT 0.417000 1.00800 0 + 59571 TIP3 11769 TIP3 OH2 OT -0.834000 15.9994 0 + 59572 TIP3 11769 TIP3 H1 HT 0.417000 1.00800 0 + 59573 TIP3 11769 TIP3 H2 HT 0.417000 1.00800 0 + 59574 TIP3 11770 TIP3 OH2 OT -0.834000 15.9994 0 + 59575 TIP3 11770 TIP3 H1 HT 0.417000 1.00800 0 + 59576 TIP3 11770 TIP3 H2 HT 0.417000 1.00800 0 + 59577 TIP3 11771 TIP3 OH2 OT -0.834000 15.9994 0 + 59578 TIP3 11771 TIP3 H1 HT 0.417000 1.00800 0 + 59579 TIP3 11771 TIP3 H2 HT 0.417000 1.00800 0 + 59580 TIP3 11772 TIP3 OH2 OT -0.834000 15.9994 0 + 59581 TIP3 11772 TIP3 H1 HT 0.417000 1.00800 0 + 59582 TIP3 11772 TIP3 H2 HT 0.417000 1.00800 0 + 59583 TIP3 11773 TIP3 OH2 OT -0.834000 15.9994 0 + 59584 TIP3 11773 TIP3 H1 HT 0.417000 1.00800 0 + 59585 TIP3 11773 TIP3 H2 HT 0.417000 1.00800 0 + 59586 TIP3 11774 TIP3 OH2 OT -0.834000 15.9994 0 + 59587 TIP3 11774 TIP3 H1 HT 0.417000 1.00800 0 + 59588 TIP3 11774 TIP3 H2 HT 0.417000 1.00800 0 + 59589 TIP3 11775 TIP3 OH2 OT -0.834000 15.9994 0 + 59590 TIP3 11775 TIP3 H1 HT 0.417000 1.00800 0 + 59591 TIP3 11775 TIP3 H2 HT 0.417000 1.00800 0 + 59592 TIP3 11776 TIP3 OH2 OT -0.834000 15.9994 0 + 59593 TIP3 11776 TIP3 H1 HT 0.417000 1.00800 0 + 59594 TIP3 11776 TIP3 H2 HT 0.417000 1.00800 0 + 59595 TIP3 11777 TIP3 OH2 OT -0.834000 15.9994 0 + 59596 TIP3 11777 TIP3 H1 HT 0.417000 1.00800 0 + 59597 TIP3 11777 TIP3 H2 HT 0.417000 1.00800 0 + 59598 TIP3 11778 TIP3 OH2 OT -0.834000 15.9994 0 + 59599 TIP3 11778 TIP3 H1 HT 0.417000 1.00800 0 + 59600 TIP3 11778 TIP3 H2 HT 0.417000 1.00800 0 + 59601 TIP3 11779 TIP3 OH2 OT -0.834000 15.9994 0 + 59602 TIP3 11779 TIP3 H1 HT 0.417000 1.00800 0 + 59603 TIP3 11779 TIP3 H2 HT 0.417000 1.00800 0 + 59604 TIP3 11780 TIP3 OH2 OT -0.834000 15.9994 0 + 59605 TIP3 11780 TIP3 H1 HT 0.417000 1.00800 0 + 59606 TIP3 11780 TIP3 H2 HT 0.417000 1.00800 0 + 59607 TIP3 11781 TIP3 OH2 OT -0.834000 15.9994 0 + 59608 TIP3 11781 TIP3 H1 HT 0.417000 1.00800 0 + 59609 TIP3 11781 TIP3 H2 HT 0.417000 1.00800 0 + 59610 TIP3 11782 TIP3 OH2 OT -0.834000 15.9994 0 + 59611 TIP3 11782 TIP3 H1 HT 0.417000 1.00800 0 + 59612 TIP3 11782 TIP3 H2 HT 0.417000 1.00800 0 + 59613 TIP3 11783 TIP3 OH2 OT -0.834000 15.9994 0 + 59614 TIP3 11783 TIP3 H1 HT 0.417000 1.00800 0 + 59615 TIP3 11783 TIP3 H2 HT 0.417000 1.00800 0 + 59616 TIP3 11784 TIP3 OH2 OT -0.834000 15.9994 0 + 59617 TIP3 11784 TIP3 H1 HT 0.417000 1.00800 0 + 59618 TIP3 11784 TIP3 H2 HT 0.417000 1.00800 0 + 59619 TIP3 11785 TIP3 OH2 OT -0.834000 15.9994 0 + 59620 TIP3 11785 TIP3 H1 HT 0.417000 1.00800 0 + 59621 TIP3 11785 TIP3 H2 HT 0.417000 1.00800 0 + 59622 TIP3 11786 TIP3 OH2 OT -0.834000 15.9994 0 + 59623 TIP3 11786 TIP3 H1 HT 0.417000 1.00800 0 + 59624 TIP3 11786 TIP3 H2 HT 0.417000 1.00800 0 + 59625 TIP3 11787 TIP3 OH2 OT -0.834000 15.9994 0 + 59626 TIP3 11787 TIP3 H1 HT 0.417000 1.00800 0 + 59627 TIP3 11787 TIP3 H2 HT 0.417000 1.00800 0 + 59628 TIP3 11788 TIP3 OH2 OT -0.834000 15.9994 0 + 59629 TIP3 11788 TIP3 H1 HT 0.417000 1.00800 0 + 59630 TIP3 11788 TIP3 H2 HT 0.417000 1.00800 0 + 59631 TIP3 11789 TIP3 OH2 OT -0.834000 15.9994 0 + 59632 TIP3 11789 TIP3 H1 HT 0.417000 1.00800 0 + 59633 TIP3 11789 TIP3 H2 HT 0.417000 1.00800 0 + 59634 TIP3 11790 TIP3 OH2 OT -0.834000 15.9994 0 + 59635 TIP3 11790 TIP3 H1 HT 0.417000 1.00800 0 + 59636 TIP3 11790 TIP3 H2 HT 0.417000 1.00800 0 + 59637 TIP3 11791 TIP3 OH2 OT -0.834000 15.9994 0 + 59638 TIP3 11791 TIP3 H1 HT 0.417000 1.00800 0 + 59639 TIP3 11791 TIP3 H2 HT 0.417000 1.00800 0 + 59640 TIP3 11792 TIP3 OH2 OT -0.834000 15.9994 0 + 59641 TIP3 11792 TIP3 H1 HT 0.417000 1.00800 0 + 59642 TIP3 11792 TIP3 H2 HT 0.417000 1.00800 0 + 59643 TIP3 11793 TIP3 OH2 OT -0.834000 15.9994 0 + 59644 TIP3 11793 TIP3 H1 HT 0.417000 1.00800 0 + 59645 TIP3 11793 TIP3 H2 HT 0.417000 1.00800 0 + 59646 TIP3 11794 TIP3 OH2 OT -0.834000 15.9994 0 + 59647 TIP3 11794 TIP3 H1 HT 0.417000 1.00800 0 + 59648 TIP3 11794 TIP3 H2 HT 0.417000 1.00800 0 + 59649 TIP3 11795 TIP3 OH2 OT -0.834000 15.9994 0 + 59650 TIP3 11795 TIP3 H1 HT 0.417000 1.00800 0 + 59651 TIP3 11795 TIP3 H2 HT 0.417000 1.00800 0 + 59652 TIP3 11796 TIP3 OH2 OT -0.834000 15.9994 0 + 59653 TIP3 11796 TIP3 H1 HT 0.417000 1.00800 0 + 59654 TIP3 11796 TIP3 H2 HT 0.417000 1.00800 0 + 59655 TIP3 11797 TIP3 OH2 OT -0.834000 15.9994 0 + 59656 TIP3 11797 TIP3 H1 HT 0.417000 1.00800 0 + 59657 TIP3 11797 TIP3 H2 HT 0.417000 1.00800 0 + 59658 TIP3 11798 TIP3 OH2 OT -0.834000 15.9994 0 + 59659 TIP3 11798 TIP3 H1 HT 0.417000 1.00800 0 + 59660 TIP3 11798 TIP3 H2 HT 0.417000 1.00800 0 + 59661 TIP3 11799 TIP3 OH2 OT -0.834000 15.9994 0 + 59662 TIP3 11799 TIP3 H1 HT 0.417000 1.00800 0 + 59663 TIP3 11799 TIP3 H2 HT 0.417000 1.00800 0 + 59664 TIP3 11800 TIP3 OH2 OT -0.834000 15.9994 0 + 59665 TIP3 11800 TIP3 H1 HT 0.417000 1.00800 0 + 59666 TIP3 11800 TIP3 H2 HT 0.417000 1.00800 0 + 59667 TIP3 11801 TIP3 OH2 OT -0.834000 15.9994 0 + 59668 TIP3 11801 TIP3 H1 HT 0.417000 1.00800 0 + 59669 TIP3 11801 TIP3 H2 HT 0.417000 1.00800 0 + 59670 TIP3 11802 TIP3 OH2 OT -0.834000 15.9994 0 + 59671 TIP3 11802 TIP3 H1 HT 0.417000 1.00800 0 + 59672 TIP3 11802 TIP3 H2 HT 0.417000 1.00800 0 + 59673 TIP3 11803 TIP3 OH2 OT -0.834000 15.9994 0 + 59674 TIP3 11803 TIP3 H1 HT 0.417000 1.00800 0 + 59675 TIP3 11803 TIP3 H2 HT 0.417000 1.00800 0 + 59676 TIP3 11804 TIP3 OH2 OT -0.834000 15.9994 0 + 59677 TIP3 11804 TIP3 H1 HT 0.417000 1.00800 0 + 59678 TIP3 11804 TIP3 H2 HT 0.417000 1.00800 0 + 59679 TIP3 11805 TIP3 OH2 OT -0.834000 15.9994 0 + 59680 TIP3 11805 TIP3 H1 HT 0.417000 1.00800 0 + 59681 TIP3 11805 TIP3 H2 HT 0.417000 1.00800 0 + 59682 TIP3 11806 TIP3 OH2 OT -0.834000 15.9994 0 + 59683 TIP3 11806 TIP3 H1 HT 0.417000 1.00800 0 + 59684 TIP3 11806 TIP3 H2 HT 0.417000 1.00800 0 + 59685 TIP3 11807 TIP3 OH2 OT -0.834000 15.9994 0 + 59686 TIP3 11807 TIP3 H1 HT 0.417000 1.00800 0 + 59687 TIP3 11807 TIP3 H2 HT 0.417000 1.00800 0 + 59688 TIP3 11808 TIP3 OH2 OT -0.834000 15.9994 0 + 59689 TIP3 11808 TIP3 H1 HT 0.417000 1.00800 0 + 59690 TIP3 11808 TIP3 H2 HT 0.417000 1.00800 0 + 59691 TIP3 11809 TIP3 OH2 OT -0.834000 15.9994 0 + 59692 TIP3 11809 TIP3 H1 HT 0.417000 1.00800 0 + 59693 TIP3 11809 TIP3 H2 HT 0.417000 1.00800 0 + 59694 TIP3 11810 TIP3 OH2 OT -0.834000 15.9994 0 + 59695 TIP3 11810 TIP3 H1 HT 0.417000 1.00800 0 + 59696 TIP3 11810 TIP3 H2 HT 0.417000 1.00800 0 + 59697 TIP3 11811 TIP3 OH2 OT -0.834000 15.9994 0 + 59698 TIP3 11811 TIP3 H1 HT 0.417000 1.00800 0 + 59699 TIP3 11811 TIP3 H2 HT 0.417000 1.00800 0 + 59700 TIP3 11812 TIP3 OH2 OT -0.834000 15.9994 0 + 59701 TIP3 11812 TIP3 H1 HT 0.417000 1.00800 0 + 59702 TIP3 11812 TIP3 H2 HT 0.417000 1.00800 0 + 59703 TIP3 11813 TIP3 OH2 OT -0.834000 15.9994 0 + 59704 TIP3 11813 TIP3 H1 HT 0.417000 1.00800 0 + 59705 TIP3 11813 TIP3 H2 HT 0.417000 1.00800 0 + 59706 TIP3 11814 TIP3 OH2 OT -0.834000 15.9994 0 + 59707 TIP3 11814 TIP3 H1 HT 0.417000 1.00800 0 + 59708 TIP3 11814 TIP3 H2 HT 0.417000 1.00800 0 + 59709 TIP3 11815 TIP3 OH2 OT -0.834000 15.9994 0 + 59710 TIP3 11815 TIP3 H1 HT 0.417000 1.00800 0 + 59711 TIP3 11815 TIP3 H2 HT 0.417000 1.00800 0 + 59712 TIP3 11816 TIP3 OH2 OT -0.834000 15.9994 0 + 59713 TIP3 11816 TIP3 H1 HT 0.417000 1.00800 0 + 59714 TIP3 11816 TIP3 H2 HT 0.417000 1.00800 0 + 59715 TIP3 11817 TIP3 OH2 OT -0.834000 15.9994 0 + 59716 TIP3 11817 TIP3 H1 HT 0.417000 1.00800 0 + 59717 TIP3 11817 TIP3 H2 HT 0.417000 1.00800 0 + 59718 TIP3 11818 TIP3 OH2 OT -0.834000 15.9994 0 + 59719 TIP3 11818 TIP3 H1 HT 0.417000 1.00800 0 + 59720 TIP3 11818 TIP3 H2 HT 0.417000 1.00800 0 + 59721 TIP3 11819 TIP3 OH2 OT -0.834000 15.9994 0 + 59722 TIP3 11819 TIP3 H1 HT 0.417000 1.00800 0 + 59723 TIP3 11819 TIP3 H2 HT 0.417000 1.00800 0 + 59724 TIP3 11820 TIP3 OH2 OT -0.834000 15.9994 0 + 59725 TIP3 11820 TIP3 H1 HT 0.417000 1.00800 0 + 59726 TIP3 11820 TIP3 H2 HT 0.417000 1.00800 0 + 59727 TIP3 11821 TIP3 OH2 OT -0.834000 15.9994 0 + 59728 TIP3 11821 TIP3 H1 HT 0.417000 1.00800 0 + 59729 TIP3 11821 TIP3 H2 HT 0.417000 1.00800 0 + 59730 TIP3 11822 TIP3 OH2 OT -0.834000 15.9994 0 + 59731 TIP3 11822 TIP3 H1 HT 0.417000 1.00800 0 + 59732 TIP3 11822 TIP3 H2 HT 0.417000 1.00800 0 + 59733 TIP3 11823 TIP3 OH2 OT -0.834000 15.9994 0 + 59734 TIP3 11823 TIP3 H1 HT 0.417000 1.00800 0 + 59735 TIP3 11823 TIP3 H2 HT 0.417000 1.00800 0 + 59736 TIP3 11824 TIP3 OH2 OT -0.834000 15.9994 0 + 59737 TIP3 11824 TIP3 H1 HT 0.417000 1.00800 0 + 59738 TIP3 11824 TIP3 H2 HT 0.417000 1.00800 0 + 59739 TIP3 11825 TIP3 OH2 OT -0.834000 15.9994 0 + 59740 TIP3 11825 TIP3 H1 HT 0.417000 1.00800 0 + 59741 TIP3 11825 TIP3 H2 HT 0.417000 1.00800 0 + 59742 TIP3 11826 TIP3 OH2 OT -0.834000 15.9994 0 + 59743 TIP3 11826 TIP3 H1 HT 0.417000 1.00800 0 + 59744 TIP3 11826 TIP3 H2 HT 0.417000 1.00800 0 + 59745 TIP3 11827 TIP3 OH2 OT -0.834000 15.9994 0 + 59746 TIP3 11827 TIP3 H1 HT 0.417000 1.00800 0 + 59747 TIP3 11827 TIP3 H2 HT 0.417000 1.00800 0 + 59748 TIP3 11828 TIP3 OH2 OT -0.834000 15.9994 0 + 59749 TIP3 11828 TIP3 H1 HT 0.417000 1.00800 0 + 59750 TIP3 11828 TIP3 H2 HT 0.417000 1.00800 0 + 59751 TIP3 11829 TIP3 OH2 OT -0.834000 15.9994 0 + 59752 TIP3 11829 TIP3 H1 HT 0.417000 1.00800 0 + 59753 TIP3 11829 TIP3 H2 HT 0.417000 1.00800 0 + 59754 TIP3 11830 TIP3 OH2 OT -0.834000 15.9994 0 + 59755 TIP3 11830 TIP3 H1 HT 0.417000 1.00800 0 + 59756 TIP3 11830 TIP3 H2 HT 0.417000 1.00800 0 + 59757 TIP3 11831 TIP3 OH2 OT -0.834000 15.9994 0 + 59758 TIP3 11831 TIP3 H1 HT 0.417000 1.00800 0 + 59759 TIP3 11831 TIP3 H2 HT 0.417000 1.00800 0 + 59760 TIP3 11832 TIP3 OH2 OT -0.834000 15.9994 0 + 59761 TIP3 11832 TIP3 H1 HT 0.417000 1.00800 0 + 59762 TIP3 11832 TIP3 H2 HT 0.417000 1.00800 0 + 59763 TIP3 11833 TIP3 OH2 OT -0.834000 15.9994 0 + 59764 TIP3 11833 TIP3 H1 HT 0.417000 1.00800 0 + 59765 TIP3 11833 TIP3 H2 HT 0.417000 1.00800 0 + 59766 TIP3 11834 TIP3 OH2 OT -0.834000 15.9994 0 + 59767 TIP3 11834 TIP3 H1 HT 0.417000 1.00800 0 + 59768 TIP3 11834 TIP3 H2 HT 0.417000 1.00800 0 + 59769 TIP3 11835 TIP3 OH2 OT -0.834000 15.9994 0 + 59770 TIP3 11835 TIP3 H1 HT 0.417000 1.00800 0 + 59771 TIP3 11835 TIP3 H2 HT 0.417000 1.00800 0 + 59772 TIP3 11836 TIP3 OH2 OT -0.834000 15.9994 0 + 59773 TIP3 11836 TIP3 H1 HT 0.417000 1.00800 0 + 59774 TIP3 11836 TIP3 H2 HT 0.417000 1.00800 0 + 59775 TIP3 11837 TIP3 OH2 OT -0.834000 15.9994 0 + 59776 TIP3 11837 TIP3 H1 HT 0.417000 1.00800 0 + 59777 TIP3 11837 TIP3 H2 HT 0.417000 1.00800 0 + 59778 TIP3 11838 TIP3 OH2 OT -0.834000 15.9994 0 + 59779 TIP3 11838 TIP3 H1 HT 0.417000 1.00800 0 + 59780 TIP3 11838 TIP3 H2 HT 0.417000 1.00800 0 + 59781 TIP3 11839 TIP3 OH2 OT -0.834000 15.9994 0 + 59782 TIP3 11839 TIP3 H1 HT 0.417000 1.00800 0 + 59783 TIP3 11839 TIP3 H2 HT 0.417000 1.00800 0 + 59784 TIP3 11840 TIP3 OH2 OT -0.834000 15.9994 0 + 59785 TIP3 11840 TIP3 H1 HT 0.417000 1.00800 0 + 59786 TIP3 11840 TIP3 H2 HT 0.417000 1.00800 0 + 59787 TIP3 11841 TIP3 OH2 OT -0.834000 15.9994 0 + 59788 TIP3 11841 TIP3 H1 HT 0.417000 1.00800 0 + 59789 TIP3 11841 TIP3 H2 HT 0.417000 1.00800 0 + 59790 TIP3 11842 TIP3 OH2 OT -0.834000 15.9994 0 + 59791 TIP3 11842 TIP3 H1 HT 0.417000 1.00800 0 + 59792 TIP3 11842 TIP3 H2 HT 0.417000 1.00800 0 + 59793 TIP3 11843 TIP3 OH2 OT -0.834000 15.9994 0 + 59794 TIP3 11843 TIP3 H1 HT 0.417000 1.00800 0 + 59795 TIP3 11843 TIP3 H2 HT 0.417000 1.00800 0 + 59796 TIP3 11844 TIP3 OH2 OT -0.834000 15.9994 0 + 59797 TIP3 11844 TIP3 H1 HT 0.417000 1.00800 0 + 59798 TIP3 11844 TIP3 H2 HT 0.417000 1.00800 0 + 59799 TIP3 11845 TIP3 OH2 OT -0.834000 15.9994 0 + 59800 TIP3 11845 TIP3 H1 HT 0.417000 1.00800 0 + 59801 TIP3 11845 TIP3 H2 HT 0.417000 1.00800 0 + 59802 TIP3 11846 TIP3 OH2 OT -0.834000 15.9994 0 + 59803 TIP3 11846 TIP3 H1 HT 0.417000 1.00800 0 + 59804 TIP3 11846 TIP3 H2 HT 0.417000 1.00800 0 + 59805 TIP3 11847 TIP3 OH2 OT -0.834000 15.9994 0 + 59806 TIP3 11847 TIP3 H1 HT 0.417000 1.00800 0 + 59807 TIP3 11847 TIP3 H2 HT 0.417000 1.00800 0 + 59808 TIP3 11848 TIP3 OH2 OT -0.834000 15.9994 0 + 59809 TIP3 11848 TIP3 H1 HT 0.417000 1.00800 0 + 59810 TIP3 11848 TIP3 H2 HT 0.417000 1.00800 0 + 59811 TIP3 11849 TIP3 OH2 OT -0.834000 15.9994 0 + 59812 TIP3 11849 TIP3 H1 HT 0.417000 1.00800 0 + 59813 TIP3 11849 TIP3 H2 HT 0.417000 1.00800 0 + 59814 TIP3 11850 TIP3 OH2 OT -0.834000 15.9994 0 + 59815 TIP3 11850 TIP3 H1 HT 0.417000 1.00800 0 + 59816 TIP3 11850 TIP3 H2 HT 0.417000 1.00800 0 + 59817 TIP3 11851 TIP3 OH2 OT -0.834000 15.9994 0 + 59818 TIP3 11851 TIP3 H1 HT 0.417000 1.00800 0 + 59819 TIP3 11851 TIP3 H2 HT 0.417000 1.00800 0 + 59820 TIP3 11852 TIP3 OH2 OT -0.834000 15.9994 0 + 59821 TIP3 11852 TIP3 H1 HT 0.417000 1.00800 0 + 59822 TIP3 11852 TIP3 H2 HT 0.417000 1.00800 0 + 59823 TIP3 11853 TIP3 OH2 OT -0.834000 15.9994 0 + 59824 TIP3 11853 TIP3 H1 HT 0.417000 1.00800 0 + 59825 TIP3 11853 TIP3 H2 HT 0.417000 1.00800 0 + 59826 TIP3 11854 TIP3 OH2 OT -0.834000 15.9994 0 + 59827 TIP3 11854 TIP3 H1 HT 0.417000 1.00800 0 + 59828 TIP3 11854 TIP3 H2 HT 0.417000 1.00800 0 + 59829 TIP3 11855 TIP3 OH2 OT -0.834000 15.9994 0 + 59830 TIP3 11855 TIP3 H1 HT 0.417000 1.00800 0 + 59831 TIP3 11855 TIP3 H2 HT 0.417000 1.00800 0 + 59832 TIP3 11856 TIP3 OH2 OT -0.834000 15.9994 0 + 59833 TIP3 11856 TIP3 H1 HT 0.417000 1.00800 0 + 59834 TIP3 11856 TIP3 H2 HT 0.417000 1.00800 0 + 59835 TIP3 11857 TIP3 OH2 OT -0.834000 15.9994 0 + 59836 TIP3 11857 TIP3 H1 HT 0.417000 1.00800 0 + 59837 TIP3 11857 TIP3 H2 HT 0.417000 1.00800 0 + 59838 TIP3 11858 TIP3 OH2 OT -0.834000 15.9994 0 + 59839 TIP3 11858 TIP3 H1 HT 0.417000 1.00800 0 + 59840 TIP3 11858 TIP3 H2 HT 0.417000 1.00800 0 + 59841 TIP3 11859 TIP3 OH2 OT -0.834000 15.9994 0 + 59842 TIP3 11859 TIP3 H1 HT 0.417000 1.00800 0 + 59843 TIP3 11859 TIP3 H2 HT 0.417000 1.00800 0 + 59844 TIP3 11860 TIP3 OH2 OT -0.834000 15.9994 0 + 59845 TIP3 11860 TIP3 H1 HT 0.417000 1.00800 0 + 59846 TIP3 11860 TIP3 H2 HT 0.417000 1.00800 0 + 59847 TIP3 11861 TIP3 OH2 OT -0.834000 15.9994 0 + 59848 TIP3 11861 TIP3 H1 HT 0.417000 1.00800 0 + 59849 TIP3 11861 TIP3 H2 HT 0.417000 1.00800 0 + 59850 TIP3 11862 TIP3 OH2 OT -0.834000 15.9994 0 + 59851 TIP3 11862 TIP3 H1 HT 0.417000 1.00800 0 + 59852 TIP3 11862 TIP3 H2 HT 0.417000 1.00800 0 + 59853 TIP3 11863 TIP3 OH2 OT -0.834000 15.9994 0 + 59854 TIP3 11863 TIP3 H1 HT 0.417000 1.00800 0 + 59855 TIP3 11863 TIP3 H2 HT 0.417000 1.00800 0 + 59856 TIP3 11864 TIP3 OH2 OT -0.834000 15.9994 0 + 59857 TIP3 11864 TIP3 H1 HT 0.417000 1.00800 0 + 59858 TIP3 11864 TIP3 H2 HT 0.417000 1.00800 0 + 59859 TIP3 11865 TIP3 OH2 OT -0.834000 15.9994 0 + 59860 TIP3 11865 TIP3 H1 HT 0.417000 1.00800 0 + 59861 TIP3 11865 TIP3 H2 HT 0.417000 1.00800 0 + 59862 TIP3 11866 TIP3 OH2 OT -0.834000 15.9994 0 + 59863 TIP3 11866 TIP3 H1 HT 0.417000 1.00800 0 + 59864 TIP3 11866 TIP3 H2 HT 0.417000 1.00800 0 + 59865 TIP3 11867 TIP3 OH2 OT -0.834000 15.9994 0 + 59866 TIP3 11867 TIP3 H1 HT 0.417000 1.00800 0 + 59867 TIP3 11867 TIP3 H2 HT 0.417000 1.00800 0 + 59868 TIP3 11868 TIP3 OH2 OT -0.834000 15.9994 0 + 59869 TIP3 11868 TIP3 H1 HT 0.417000 1.00800 0 + 59870 TIP3 11868 TIP3 H2 HT 0.417000 1.00800 0 + 59871 TIP3 11869 TIP3 OH2 OT -0.834000 15.9994 0 + 59872 TIP3 11869 TIP3 H1 HT 0.417000 1.00800 0 + 59873 TIP3 11869 TIP3 H2 HT 0.417000 1.00800 0 + 59874 TIP3 11870 TIP3 OH2 OT -0.834000 15.9994 0 + 59875 TIP3 11870 TIP3 H1 HT 0.417000 1.00800 0 + 59876 TIP3 11870 TIP3 H2 HT 0.417000 1.00800 0 + 59877 TIP3 11871 TIP3 OH2 OT -0.834000 15.9994 0 + 59878 TIP3 11871 TIP3 H1 HT 0.417000 1.00800 0 + 59879 TIP3 11871 TIP3 H2 HT 0.417000 1.00800 0 + 59880 TIP3 11872 TIP3 OH2 OT -0.834000 15.9994 0 + 59881 TIP3 11872 TIP3 H1 HT 0.417000 1.00800 0 + 59882 TIP3 11872 TIP3 H2 HT 0.417000 1.00800 0 + 59883 TIP3 11873 TIP3 OH2 OT -0.834000 15.9994 0 + 59884 TIP3 11873 TIP3 H1 HT 0.417000 1.00800 0 + 59885 TIP3 11873 TIP3 H2 HT 0.417000 1.00800 0 + 59886 TIP3 11874 TIP3 OH2 OT -0.834000 15.9994 0 + 59887 TIP3 11874 TIP3 H1 HT 0.417000 1.00800 0 + 59888 TIP3 11874 TIP3 H2 HT 0.417000 1.00800 0 + 59889 TIP3 11875 TIP3 OH2 OT -0.834000 15.9994 0 + 59890 TIP3 11875 TIP3 H1 HT 0.417000 1.00800 0 + 59891 TIP3 11875 TIP3 H2 HT 0.417000 1.00800 0 + 59892 TIP3 11876 TIP3 OH2 OT -0.834000 15.9994 0 + 59893 TIP3 11876 TIP3 H1 HT 0.417000 1.00800 0 + 59894 TIP3 11876 TIP3 H2 HT 0.417000 1.00800 0 + 59895 TIP3 11877 TIP3 OH2 OT -0.834000 15.9994 0 + 59896 TIP3 11877 TIP3 H1 HT 0.417000 1.00800 0 + 59897 TIP3 11877 TIP3 H2 HT 0.417000 1.00800 0 + 59898 TIP3 11878 TIP3 OH2 OT -0.834000 15.9994 0 + 59899 TIP3 11878 TIP3 H1 HT 0.417000 1.00800 0 + 59900 TIP3 11878 TIP3 H2 HT 0.417000 1.00800 0 + 59901 TIP3 11879 TIP3 OH2 OT -0.834000 15.9994 0 + 59902 TIP3 11879 TIP3 H1 HT 0.417000 1.00800 0 + 59903 TIP3 11879 TIP3 H2 HT 0.417000 1.00800 0 + 59904 TIP3 11880 TIP3 OH2 OT -0.834000 15.9994 0 + 59905 TIP3 11880 TIP3 H1 HT 0.417000 1.00800 0 + 59906 TIP3 11880 TIP3 H2 HT 0.417000 1.00800 0 + 59907 TIP3 11881 TIP3 OH2 OT -0.834000 15.9994 0 + 59908 TIP3 11881 TIP3 H1 HT 0.417000 1.00800 0 + 59909 TIP3 11881 TIP3 H2 HT 0.417000 1.00800 0 + 59910 TIP3 11882 TIP3 OH2 OT -0.834000 15.9994 0 + 59911 TIP3 11882 TIP3 H1 HT 0.417000 1.00800 0 + 59912 TIP3 11882 TIP3 H2 HT 0.417000 1.00800 0 + 59913 TIP3 11883 TIP3 OH2 OT -0.834000 15.9994 0 + 59914 TIP3 11883 TIP3 H1 HT 0.417000 1.00800 0 + 59915 TIP3 11883 TIP3 H2 HT 0.417000 1.00800 0 + 59916 TIP3 11884 TIP3 OH2 OT -0.834000 15.9994 0 + 59917 TIP3 11884 TIP3 H1 HT 0.417000 1.00800 0 + 59918 TIP3 11884 TIP3 H2 HT 0.417000 1.00800 0 + 59919 TIP3 11885 TIP3 OH2 OT -0.834000 15.9994 0 + 59920 TIP3 11885 TIP3 H1 HT 0.417000 1.00800 0 + 59921 TIP3 11885 TIP3 H2 HT 0.417000 1.00800 0 + 59922 TIP3 11886 TIP3 OH2 OT -0.834000 15.9994 0 + 59923 TIP3 11886 TIP3 H1 HT 0.417000 1.00800 0 + 59924 TIP3 11886 TIP3 H2 HT 0.417000 1.00800 0 + 59925 TIP3 11887 TIP3 OH2 OT -0.834000 15.9994 0 + 59926 TIP3 11887 TIP3 H1 HT 0.417000 1.00800 0 + 59927 TIP3 11887 TIP3 H2 HT 0.417000 1.00800 0 + 59928 TIP3 11888 TIP3 OH2 OT -0.834000 15.9994 0 + 59929 TIP3 11888 TIP3 H1 HT 0.417000 1.00800 0 + 59930 TIP3 11888 TIP3 H2 HT 0.417000 1.00800 0 + 59931 TIP3 11889 TIP3 OH2 OT -0.834000 15.9994 0 + 59932 TIP3 11889 TIP3 H1 HT 0.417000 1.00800 0 + 59933 TIP3 11889 TIP3 H2 HT 0.417000 1.00800 0 + 59934 TIP3 11890 TIP3 OH2 OT -0.834000 15.9994 0 + 59935 TIP3 11890 TIP3 H1 HT 0.417000 1.00800 0 + 59936 TIP3 11890 TIP3 H2 HT 0.417000 1.00800 0 + 59937 TIP3 11891 TIP3 OH2 OT -0.834000 15.9994 0 + 59938 TIP3 11891 TIP3 H1 HT 0.417000 1.00800 0 + 59939 TIP3 11891 TIP3 H2 HT 0.417000 1.00800 0 + 59940 TIP3 11892 TIP3 OH2 OT -0.834000 15.9994 0 + 59941 TIP3 11892 TIP3 H1 HT 0.417000 1.00800 0 + 59942 TIP3 11892 TIP3 H2 HT 0.417000 1.00800 0 + 59943 TIP3 11893 TIP3 OH2 OT -0.834000 15.9994 0 + 59944 TIP3 11893 TIP3 H1 HT 0.417000 1.00800 0 + 59945 TIP3 11893 TIP3 H2 HT 0.417000 1.00800 0 + 59946 TIP3 11894 TIP3 OH2 OT -0.834000 15.9994 0 + 59947 TIP3 11894 TIP3 H1 HT 0.417000 1.00800 0 + 59948 TIP3 11894 TIP3 H2 HT 0.417000 1.00800 0 + 59949 TIP3 11895 TIP3 OH2 OT -0.834000 15.9994 0 + 59950 TIP3 11895 TIP3 H1 HT 0.417000 1.00800 0 + 59951 TIP3 11895 TIP3 H2 HT 0.417000 1.00800 0 + 59952 TIP3 11896 TIP3 OH2 OT -0.834000 15.9994 0 + 59953 TIP3 11896 TIP3 H1 HT 0.417000 1.00800 0 + 59954 TIP3 11896 TIP3 H2 HT 0.417000 1.00800 0 + 59955 TIP3 11897 TIP3 OH2 OT -0.834000 15.9994 0 + 59956 TIP3 11897 TIP3 H1 HT 0.417000 1.00800 0 + 59957 TIP3 11897 TIP3 H2 HT 0.417000 1.00800 0 + 59958 TIP3 11898 TIP3 OH2 OT -0.834000 15.9994 0 + 59959 TIP3 11898 TIP3 H1 HT 0.417000 1.00800 0 + 59960 TIP3 11898 TIP3 H2 HT 0.417000 1.00800 0 + 59961 TIP3 11899 TIP3 OH2 OT -0.834000 15.9994 0 + 59962 TIP3 11899 TIP3 H1 HT 0.417000 1.00800 0 + 59963 TIP3 11899 TIP3 H2 HT 0.417000 1.00800 0 + 59964 TIP3 11900 TIP3 OH2 OT -0.834000 15.9994 0 + 59965 TIP3 11900 TIP3 H1 HT 0.417000 1.00800 0 + 59966 TIP3 11900 TIP3 H2 HT 0.417000 1.00800 0 + 59967 TIP3 11901 TIP3 OH2 OT -0.834000 15.9994 0 + 59968 TIP3 11901 TIP3 H1 HT 0.417000 1.00800 0 + 59969 TIP3 11901 TIP3 H2 HT 0.417000 1.00800 0 + 59970 TIP3 11902 TIP3 OH2 OT -0.834000 15.9994 0 + 59971 TIP3 11902 TIP3 H1 HT 0.417000 1.00800 0 + 59972 TIP3 11902 TIP3 H2 HT 0.417000 1.00800 0 + 59973 TIP3 11903 TIP3 OH2 OT -0.834000 15.9994 0 + 59974 TIP3 11903 TIP3 H1 HT 0.417000 1.00800 0 + 59975 TIP3 11903 TIP3 H2 HT 0.417000 1.00800 0 + 59976 TIP3 11904 TIP3 OH2 OT -0.834000 15.9994 0 + 59977 TIP3 11904 TIP3 H1 HT 0.417000 1.00800 0 + 59978 TIP3 11904 TIP3 H2 HT 0.417000 1.00800 0 + 59979 TIP3 11905 TIP3 OH2 OT -0.834000 15.9994 0 + 59980 TIP3 11905 TIP3 H1 HT 0.417000 1.00800 0 + 59981 TIP3 11905 TIP3 H2 HT 0.417000 1.00800 0 + 59982 TIP3 11906 TIP3 OH2 OT -0.834000 15.9994 0 + 59983 TIP3 11906 TIP3 H1 HT 0.417000 1.00800 0 + 59984 TIP3 11906 TIP3 H2 HT 0.417000 1.00800 0 + 59985 TIP3 11907 TIP3 OH2 OT -0.834000 15.9994 0 + 59986 TIP3 11907 TIP3 H1 HT 0.417000 1.00800 0 + 59987 TIP3 11907 TIP3 H2 HT 0.417000 1.00800 0 + 59988 TIP3 11908 TIP3 OH2 OT -0.834000 15.9994 0 + 59989 TIP3 11908 TIP3 H1 HT 0.417000 1.00800 0 + 59990 TIP3 11908 TIP3 H2 HT 0.417000 1.00800 0 + 59991 TIP3 11909 TIP3 OH2 OT -0.834000 15.9994 0 + 59992 TIP3 11909 TIP3 H1 HT 0.417000 1.00800 0 + 59993 TIP3 11909 TIP3 H2 HT 0.417000 1.00800 0 + 59994 TIP3 11910 TIP3 OH2 OT -0.834000 15.9994 0 + 59995 TIP3 11910 TIP3 H1 HT 0.417000 1.00800 0 + 59996 TIP3 11910 TIP3 H2 HT 0.417000 1.00800 0 + 59997 TIP3 11911 TIP3 OH2 OT -0.834000 15.9994 0 + 59998 TIP3 11911 TIP3 H1 HT 0.417000 1.00800 0 + 59999 TIP3 11911 TIP3 H2 HT 0.417000 1.00800 0 + 60000 TIP3 11912 TIP3 OH2 OT -0.834000 15.9994 0 + 60001 TIP3 11912 TIP3 H1 HT 0.417000 1.00800 0 + 60002 TIP3 11912 TIP3 H2 HT 0.417000 1.00800 0 + 60003 TIP3 11913 TIP3 OH2 OT -0.834000 15.9994 0 + 60004 TIP3 11913 TIP3 H1 HT 0.417000 1.00800 0 + 60005 TIP3 11913 TIP3 H2 HT 0.417000 1.00800 0 + 60006 TIP3 11914 TIP3 OH2 OT -0.834000 15.9994 0 + 60007 TIP3 11914 TIP3 H1 HT 0.417000 1.00800 0 + 60008 TIP3 11914 TIP3 H2 HT 0.417000 1.00800 0 + 60009 TIP3 11915 TIP3 OH2 OT -0.834000 15.9994 0 + 60010 TIP3 11915 TIP3 H1 HT 0.417000 1.00800 0 + 60011 TIP3 11915 TIP3 H2 HT 0.417000 1.00800 0 + 60012 TIP3 11916 TIP3 OH2 OT -0.834000 15.9994 0 + 60013 TIP3 11916 TIP3 H1 HT 0.417000 1.00800 0 + 60014 TIP3 11916 TIP3 H2 HT 0.417000 1.00800 0 + 60015 TIP3 11917 TIP3 OH2 OT -0.834000 15.9994 0 + 60016 TIP3 11917 TIP3 H1 HT 0.417000 1.00800 0 + 60017 TIP3 11917 TIP3 H2 HT 0.417000 1.00800 0 + 60018 TIP3 11918 TIP3 OH2 OT -0.834000 15.9994 0 + 60019 TIP3 11918 TIP3 H1 HT 0.417000 1.00800 0 + 60020 TIP3 11918 TIP3 H2 HT 0.417000 1.00800 0 + 60021 TIP3 11919 TIP3 OH2 OT -0.834000 15.9994 0 + 60022 TIP3 11919 TIP3 H1 HT 0.417000 1.00800 0 + 60023 TIP3 11919 TIP3 H2 HT 0.417000 1.00800 0 + 60024 TIP3 11920 TIP3 OH2 OT -0.834000 15.9994 0 + 60025 TIP3 11920 TIP3 H1 HT 0.417000 1.00800 0 + 60026 TIP3 11920 TIP3 H2 HT 0.417000 1.00800 0 + 60027 TIP3 11921 TIP3 OH2 OT -0.834000 15.9994 0 + 60028 TIP3 11921 TIP3 H1 HT 0.417000 1.00800 0 + 60029 TIP3 11921 TIP3 H2 HT 0.417000 1.00800 0 + 60030 TIP3 11922 TIP3 OH2 OT -0.834000 15.9994 0 + 60031 TIP3 11922 TIP3 H1 HT 0.417000 1.00800 0 + 60032 TIP3 11922 TIP3 H2 HT 0.417000 1.00800 0 + 60033 TIP3 11923 TIP3 OH2 OT -0.834000 15.9994 0 + 60034 TIP3 11923 TIP3 H1 HT 0.417000 1.00800 0 + 60035 TIP3 11923 TIP3 H2 HT 0.417000 1.00800 0 + 60036 TIP3 11924 TIP3 OH2 OT -0.834000 15.9994 0 + 60037 TIP3 11924 TIP3 H1 HT 0.417000 1.00800 0 + 60038 TIP3 11924 TIP3 H2 HT 0.417000 1.00800 0 + 60039 TIP3 11925 TIP3 OH2 OT -0.834000 15.9994 0 + 60040 TIP3 11925 TIP3 H1 HT 0.417000 1.00800 0 + 60041 TIP3 11925 TIP3 H2 HT 0.417000 1.00800 0 + 60042 TIP3 11926 TIP3 OH2 OT -0.834000 15.9994 0 + 60043 TIP3 11926 TIP3 H1 HT 0.417000 1.00800 0 + 60044 TIP3 11926 TIP3 H2 HT 0.417000 1.00800 0 + 60045 TIP3 11927 TIP3 OH2 OT -0.834000 15.9994 0 + 60046 TIP3 11927 TIP3 H1 HT 0.417000 1.00800 0 + 60047 TIP3 11927 TIP3 H2 HT 0.417000 1.00800 0 + 60048 TIP3 11928 TIP3 OH2 OT -0.834000 15.9994 0 + 60049 TIP3 11928 TIP3 H1 HT 0.417000 1.00800 0 + 60050 TIP3 11928 TIP3 H2 HT 0.417000 1.00800 0 + 60051 TIP3 11929 TIP3 OH2 OT -0.834000 15.9994 0 + 60052 TIP3 11929 TIP3 H1 HT 0.417000 1.00800 0 + 60053 TIP3 11929 TIP3 H2 HT 0.417000 1.00800 0 + 60054 TIP3 11930 TIP3 OH2 OT -0.834000 15.9994 0 + 60055 TIP3 11930 TIP3 H1 HT 0.417000 1.00800 0 + 60056 TIP3 11930 TIP3 H2 HT 0.417000 1.00800 0 + 60057 TIP3 11931 TIP3 OH2 OT -0.834000 15.9994 0 + 60058 TIP3 11931 TIP3 H1 HT 0.417000 1.00800 0 + 60059 TIP3 11931 TIP3 H2 HT 0.417000 1.00800 0 + 60060 TIP3 11932 TIP3 OH2 OT -0.834000 15.9994 0 + 60061 TIP3 11932 TIP3 H1 HT 0.417000 1.00800 0 + 60062 TIP3 11932 TIP3 H2 HT 0.417000 1.00800 0 + 60063 TIP3 11933 TIP3 OH2 OT -0.834000 15.9994 0 + 60064 TIP3 11933 TIP3 H1 HT 0.417000 1.00800 0 + 60065 TIP3 11933 TIP3 H2 HT 0.417000 1.00800 0 + 60066 TIP3 11934 TIP3 OH2 OT -0.834000 15.9994 0 + 60067 TIP3 11934 TIP3 H1 HT 0.417000 1.00800 0 + 60068 TIP3 11934 TIP3 H2 HT 0.417000 1.00800 0 + 60069 TIP3 11935 TIP3 OH2 OT -0.834000 15.9994 0 + 60070 TIP3 11935 TIP3 H1 HT 0.417000 1.00800 0 + 60071 TIP3 11935 TIP3 H2 HT 0.417000 1.00800 0 + 60072 TIP3 11936 TIP3 OH2 OT -0.834000 15.9994 0 + 60073 TIP3 11936 TIP3 H1 HT 0.417000 1.00800 0 + 60074 TIP3 11936 TIP3 H2 HT 0.417000 1.00800 0 + 60075 TIP3 11937 TIP3 OH2 OT -0.834000 15.9994 0 + 60076 TIP3 11937 TIP3 H1 HT 0.417000 1.00800 0 + 60077 TIP3 11937 TIP3 H2 HT 0.417000 1.00800 0 + 60078 TIP3 11938 TIP3 OH2 OT -0.834000 15.9994 0 + 60079 TIP3 11938 TIP3 H1 HT 0.417000 1.00800 0 + 60080 TIP3 11938 TIP3 H2 HT 0.417000 1.00800 0 + 60081 TIP3 11939 TIP3 OH2 OT -0.834000 15.9994 0 + 60082 TIP3 11939 TIP3 H1 HT 0.417000 1.00800 0 + 60083 TIP3 11939 TIP3 H2 HT 0.417000 1.00800 0 + 60084 TIP3 11940 TIP3 OH2 OT -0.834000 15.9994 0 + 60085 TIP3 11940 TIP3 H1 HT 0.417000 1.00800 0 + 60086 TIP3 11940 TIP3 H2 HT 0.417000 1.00800 0 + 60087 TIP3 11941 TIP3 OH2 OT -0.834000 15.9994 0 + 60088 TIP3 11941 TIP3 H1 HT 0.417000 1.00800 0 + 60089 TIP3 11941 TIP3 H2 HT 0.417000 1.00800 0 + 60090 TIP3 11942 TIP3 OH2 OT -0.834000 15.9994 0 + 60091 TIP3 11942 TIP3 H1 HT 0.417000 1.00800 0 + 60092 TIP3 11942 TIP3 H2 HT 0.417000 1.00800 0 + 60093 TIP3 11943 TIP3 OH2 OT -0.834000 15.9994 0 + 60094 TIP3 11943 TIP3 H1 HT 0.417000 1.00800 0 + 60095 TIP3 11943 TIP3 H2 HT 0.417000 1.00800 0 + 60096 TIP3 11944 TIP3 OH2 OT -0.834000 15.9994 0 + 60097 TIP3 11944 TIP3 H1 HT 0.417000 1.00800 0 + 60098 TIP3 11944 TIP3 H2 HT 0.417000 1.00800 0 + 60099 TIP3 11945 TIP3 OH2 OT -0.834000 15.9994 0 + 60100 TIP3 11945 TIP3 H1 HT 0.417000 1.00800 0 + 60101 TIP3 11945 TIP3 H2 HT 0.417000 1.00800 0 + 60102 TIP3 11946 TIP3 OH2 OT -0.834000 15.9994 0 + 60103 TIP3 11946 TIP3 H1 HT 0.417000 1.00800 0 + 60104 TIP3 11946 TIP3 H2 HT 0.417000 1.00800 0 + 60105 TIP3 11947 TIP3 OH2 OT -0.834000 15.9994 0 + 60106 TIP3 11947 TIP3 H1 HT 0.417000 1.00800 0 + 60107 TIP3 11947 TIP3 H2 HT 0.417000 1.00800 0 + 60108 TIP3 11948 TIP3 OH2 OT -0.834000 15.9994 0 + 60109 TIP3 11948 TIP3 H1 HT 0.417000 1.00800 0 + 60110 TIP3 11948 TIP3 H2 HT 0.417000 1.00800 0 + 60111 TIP3 11949 TIP3 OH2 OT -0.834000 15.9994 0 + 60112 TIP3 11949 TIP3 H1 HT 0.417000 1.00800 0 + 60113 TIP3 11949 TIP3 H2 HT 0.417000 1.00800 0 + 60114 TIP3 11950 TIP3 OH2 OT -0.834000 15.9994 0 + 60115 TIP3 11950 TIP3 H1 HT 0.417000 1.00800 0 + 60116 TIP3 11950 TIP3 H2 HT 0.417000 1.00800 0 + 60117 TIP3 11951 TIP3 OH2 OT -0.834000 15.9994 0 + 60118 TIP3 11951 TIP3 H1 HT 0.417000 1.00800 0 + 60119 TIP3 11951 TIP3 H2 HT 0.417000 1.00800 0 + 60120 TIP3 11952 TIP3 OH2 OT -0.834000 15.9994 0 + 60121 TIP3 11952 TIP3 H1 HT 0.417000 1.00800 0 + 60122 TIP3 11952 TIP3 H2 HT 0.417000 1.00800 0 + 60123 TIP3 11953 TIP3 OH2 OT -0.834000 15.9994 0 + 60124 TIP3 11953 TIP3 H1 HT 0.417000 1.00800 0 + 60125 TIP3 11953 TIP3 H2 HT 0.417000 1.00800 0 + 60126 TIP3 11954 TIP3 OH2 OT -0.834000 15.9994 0 + 60127 TIP3 11954 TIP3 H1 HT 0.417000 1.00800 0 + 60128 TIP3 11954 TIP3 H2 HT 0.417000 1.00800 0 + 60129 TIP3 11955 TIP3 OH2 OT -0.834000 15.9994 0 + 60130 TIP3 11955 TIP3 H1 HT 0.417000 1.00800 0 + 60131 TIP3 11955 TIP3 H2 HT 0.417000 1.00800 0 + 60132 TIP3 11956 TIP3 OH2 OT -0.834000 15.9994 0 + 60133 TIP3 11956 TIP3 H1 HT 0.417000 1.00800 0 + 60134 TIP3 11956 TIP3 H2 HT 0.417000 1.00800 0 + 60135 TIP3 11957 TIP3 OH2 OT -0.834000 15.9994 0 + 60136 TIP3 11957 TIP3 H1 HT 0.417000 1.00800 0 + 60137 TIP3 11957 TIP3 H2 HT 0.417000 1.00800 0 + 60138 TIP3 11958 TIP3 OH2 OT -0.834000 15.9994 0 + 60139 TIP3 11958 TIP3 H1 HT 0.417000 1.00800 0 + 60140 TIP3 11958 TIP3 H2 HT 0.417000 1.00800 0 + 60141 TIP3 11959 TIP3 OH2 OT -0.834000 15.9994 0 + 60142 TIP3 11959 TIP3 H1 HT 0.417000 1.00800 0 + 60143 TIP3 11959 TIP3 H2 HT 0.417000 1.00800 0 + 60144 TIP3 11960 TIP3 OH2 OT -0.834000 15.9994 0 + 60145 TIP3 11960 TIP3 H1 HT 0.417000 1.00800 0 + 60146 TIP3 11960 TIP3 H2 HT 0.417000 1.00800 0 + 60147 TIP3 11961 TIP3 OH2 OT -0.834000 15.9994 0 + 60148 TIP3 11961 TIP3 H1 HT 0.417000 1.00800 0 + 60149 TIP3 11961 TIP3 H2 HT 0.417000 1.00800 0 + 60150 TIP3 11962 TIP3 OH2 OT -0.834000 15.9994 0 + 60151 TIP3 11962 TIP3 H1 HT 0.417000 1.00800 0 + 60152 TIP3 11962 TIP3 H2 HT 0.417000 1.00800 0 + 60153 TIP3 11963 TIP3 OH2 OT -0.834000 15.9994 0 + 60154 TIP3 11963 TIP3 H1 HT 0.417000 1.00800 0 + 60155 TIP3 11963 TIP3 H2 HT 0.417000 1.00800 0 + 60156 TIP3 11964 TIP3 OH2 OT -0.834000 15.9994 0 + 60157 TIP3 11964 TIP3 H1 HT 0.417000 1.00800 0 + 60158 TIP3 11964 TIP3 H2 HT 0.417000 1.00800 0 + 60159 TIP3 11965 TIP3 OH2 OT -0.834000 15.9994 0 + 60160 TIP3 11965 TIP3 H1 HT 0.417000 1.00800 0 + 60161 TIP3 11965 TIP3 H2 HT 0.417000 1.00800 0 + 60162 TIP3 11966 TIP3 OH2 OT -0.834000 15.9994 0 + 60163 TIP3 11966 TIP3 H1 HT 0.417000 1.00800 0 + 60164 TIP3 11966 TIP3 H2 HT 0.417000 1.00800 0 + 60165 TIP3 11967 TIP3 OH2 OT -0.834000 15.9994 0 + 60166 TIP3 11967 TIP3 H1 HT 0.417000 1.00800 0 + 60167 TIP3 11967 TIP3 H2 HT 0.417000 1.00800 0 + 60168 TIP3 11968 TIP3 OH2 OT -0.834000 15.9994 0 + 60169 TIP3 11968 TIP3 H1 HT 0.417000 1.00800 0 + 60170 TIP3 11968 TIP3 H2 HT 0.417000 1.00800 0 + 60171 TIP3 11969 TIP3 OH2 OT -0.834000 15.9994 0 + 60172 TIP3 11969 TIP3 H1 HT 0.417000 1.00800 0 + 60173 TIP3 11969 TIP3 H2 HT 0.417000 1.00800 0 + 60174 TIP3 11970 TIP3 OH2 OT -0.834000 15.9994 0 + 60175 TIP3 11970 TIP3 H1 HT 0.417000 1.00800 0 + 60176 TIP3 11970 TIP3 H2 HT 0.417000 1.00800 0 + 60177 TIP3 11971 TIP3 OH2 OT -0.834000 15.9994 0 + 60178 TIP3 11971 TIP3 H1 HT 0.417000 1.00800 0 + 60179 TIP3 11971 TIP3 H2 HT 0.417000 1.00800 0 + 60180 TIP3 11972 TIP3 OH2 OT -0.834000 15.9994 0 + 60181 TIP3 11972 TIP3 H1 HT 0.417000 1.00800 0 + 60182 TIP3 11972 TIP3 H2 HT 0.417000 1.00800 0 + 60183 TIP3 11973 TIP3 OH2 OT -0.834000 15.9994 0 + 60184 TIP3 11973 TIP3 H1 HT 0.417000 1.00800 0 + 60185 TIP3 11973 TIP3 H2 HT 0.417000 1.00800 0 + 60186 TIP3 11974 TIP3 OH2 OT -0.834000 15.9994 0 + 60187 TIP3 11974 TIP3 H1 HT 0.417000 1.00800 0 + 60188 TIP3 11974 TIP3 H2 HT 0.417000 1.00800 0 + 60189 TIP3 11975 TIP3 OH2 OT -0.834000 15.9994 0 + 60190 TIP3 11975 TIP3 H1 HT 0.417000 1.00800 0 + 60191 TIP3 11975 TIP3 H2 HT 0.417000 1.00800 0 + 60192 TIP3 11976 TIP3 OH2 OT -0.834000 15.9994 0 + 60193 TIP3 11976 TIP3 H1 HT 0.417000 1.00800 0 + 60194 TIP3 11976 TIP3 H2 HT 0.417000 1.00800 0 + 60195 TIP3 11977 TIP3 OH2 OT -0.834000 15.9994 0 + 60196 TIP3 11977 TIP3 H1 HT 0.417000 1.00800 0 + 60197 TIP3 11977 TIP3 H2 HT 0.417000 1.00800 0 + 60198 TIP3 11978 TIP3 OH2 OT -0.834000 15.9994 0 + 60199 TIP3 11978 TIP3 H1 HT 0.417000 1.00800 0 + 60200 TIP3 11978 TIP3 H2 HT 0.417000 1.00800 0 + 60201 TIP3 11979 TIP3 OH2 OT -0.834000 15.9994 0 + 60202 TIP3 11979 TIP3 H1 HT 0.417000 1.00800 0 + 60203 TIP3 11979 TIP3 H2 HT 0.417000 1.00800 0 + 60204 TIP3 11980 TIP3 OH2 OT -0.834000 15.9994 0 + 60205 TIP3 11980 TIP3 H1 HT 0.417000 1.00800 0 + 60206 TIP3 11980 TIP3 H2 HT 0.417000 1.00800 0 + 60207 TIP3 11981 TIP3 OH2 OT -0.834000 15.9994 0 + 60208 TIP3 11981 TIP3 H1 HT 0.417000 1.00800 0 + 60209 TIP3 11981 TIP3 H2 HT 0.417000 1.00800 0 + 60210 TIP3 11982 TIP3 OH2 OT -0.834000 15.9994 0 + 60211 TIP3 11982 TIP3 H1 HT 0.417000 1.00800 0 + 60212 TIP3 11982 TIP3 H2 HT 0.417000 1.00800 0 + 60213 TIP3 11983 TIP3 OH2 OT -0.834000 15.9994 0 + 60214 TIP3 11983 TIP3 H1 HT 0.417000 1.00800 0 + 60215 TIP3 11983 TIP3 H2 HT 0.417000 1.00800 0 + 60216 TIP3 11984 TIP3 OH2 OT -0.834000 15.9994 0 + 60217 TIP3 11984 TIP3 H1 HT 0.417000 1.00800 0 + 60218 TIP3 11984 TIP3 H2 HT 0.417000 1.00800 0 + 60219 TIP3 11985 TIP3 OH2 OT -0.834000 15.9994 0 + 60220 TIP3 11985 TIP3 H1 HT 0.417000 1.00800 0 + 60221 TIP3 11985 TIP3 H2 HT 0.417000 1.00800 0 + 60222 TIP3 11986 TIP3 OH2 OT -0.834000 15.9994 0 + 60223 TIP3 11986 TIP3 H1 HT 0.417000 1.00800 0 + 60224 TIP3 11986 TIP3 H2 HT 0.417000 1.00800 0 + 60225 TIP3 11987 TIP3 OH2 OT -0.834000 15.9994 0 + 60226 TIP3 11987 TIP3 H1 HT 0.417000 1.00800 0 + 60227 TIP3 11987 TIP3 H2 HT 0.417000 1.00800 0 + 60228 TIP3 11988 TIP3 OH2 OT -0.834000 15.9994 0 + 60229 TIP3 11988 TIP3 H1 HT 0.417000 1.00800 0 + 60230 TIP3 11988 TIP3 H2 HT 0.417000 1.00800 0 + 60231 TIP3 11989 TIP3 OH2 OT -0.834000 15.9994 0 + 60232 TIP3 11989 TIP3 H1 HT 0.417000 1.00800 0 + 60233 TIP3 11989 TIP3 H2 HT 0.417000 1.00800 0 + 60234 TIP3 11990 TIP3 OH2 OT -0.834000 15.9994 0 + 60235 TIP3 11990 TIP3 H1 HT 0.417000 1.00800 0 + 60236 TIP3 11990 TIP3 H2 HT 0.417000 1.00800 0 + 60237 TIP3 11991 TIP3 OH2 OT -0.834000 15.9994 0 + 60238 TIP3 11991 TIP3 H1 HT 0.417000 1.00800 0 + 60239 TIP3 11991 TIP3 H2 HT 0.417000 1.00800 0 + 60240 TIP3 11992 TIP3 OH2 OT -0.834000 15.9994 0 + 60241 TIP3 11992 TIP3 H1 HT 0.417000 1.00800 0 + 60242 TIP3 11992 TIP3 H2 HT 0.417000 1.00800 0 + 60243 TIP3 11993 TIP3 OH2 OT -0.834000 15.9994 0 + 60244 TIP3 11993 TIP3 H1 HT 0.417000 1.00800 0 + 60245 TIP3 11993 TIP3 H2 HT 0.417000 1.00800 0 + 60246 TIP3 11994 TIP3 OH2 OT -0.834000 15.9994 0 + 60247 TIP3 11994 TIP3 H1 HT 0.417000 1.00800 0 + 60248 TIP3 11994 TIP3 H2 HT 0.417000 1.00800 0 + 60249 TIP3 11995 TIP3 OH2 OT -0.834000 15.9994 0 + 60250 TIP3 11995 TIP3 H1 HT 0.417000 1.00800 0 + 60251 TIP3 11995 TIP3 H2 HT 0.417000 1.00800 0 + 60252 TIP3 11996 TIP3 OH2 OT -0.834000 15.9994 0 + 60253 TIP3 11996 TIP3 H1 HT 0.417000 1.00800 0 + 60254 TIP3 11996 TIP3 H2 HT 0.417000 1.00800 0 + 60255 TIP3 11997 TIP3 OH2 OT -0.834000 15.9994 0 + 60256 TIP3 11997 TIP3 H1 HT 0.417000 1.00800 0 + 60257 TIP3 11997 TIP3 H2 HT 0.417000 1.00800 0 + 60258 TIP3 11998 TIP3 OH2 OT -0.834000 15.9994 0 + 60259 TIP3 11998 TIP3 H1 HT 0.417000 1.00800 0 + 60260 TIP3 11998 TIP3 H2 HT 0.417000 1.00800 0 + 60261 TIP3 11999 TIP3 OH2 OT -0.834000 15.9994 0 + 60262 TIP3 11999 TIP3 H1 HT 0.417000 1.00800 0 + 60263 TIP3 11999 TIP3 H2 HT 0.417000 1.00800 0 + 60264 TIP3 12000 TIP3 OH2 OT -0.834000 15.9994 0 + 60265 TIP3 12000 TIP3 H1 HT 0.417000 1.00800 0 + 60266 TIP3 12000 TIP3 H2 HT 0.417000 1.00800 0 + 60267 TIP3 12001 TIP3 OH2 OT -0.834000 15.9994 0 + 60268 TIP3 12001 TIP3 H1 HT 0.417000 1.00800 0 + 60269 TIP3 12001 TIP3 H2 HT 0.417000 1.00800 0 + 60270 TIP3 12002 TIP3 OH2 OT -0.834000 15.9994 0 + 60271 TIP3 12002 TIP3 H1 HT 0.417000 1.00800 0 + 60272 TIP3 12002 TIP3 H2 HT 0.417000 1.00800 0 + 60273 TIP3 12003 TIP3 OH2 OT -0.834000 15.9994 0 + 60274 TIP3 12003 TIP3 H1 HT 0.417000 1.00800 0 + 60275 TIP3 12003 TIP3 H2 HT 0.417000 1.00800 0 + 60276 TIP3 12004 TIP3 OH2 OT -0.834000 15.9994 0 + 60277 TIP3 12004 TIP3 H1 HT 0.417000 1.00800 0 + 60278 TIP3 12004 TIP3 H2 HT 0.417000 1.00800 0 + 60279 TIP3 12005 TIP3 OH2 OT -0.834000 15.9994 0 + 60280 TIP3 12005 TIP3 H1 HT 0.417000 1.00800 0 + 60281 TIP3 12005 TIP3 H2 HT 0.417000 1.00800 0 + 60282 TIP3 12006 TIP3 OH2 OT -0.834000 15.9994 0 + 60283 TIP3 12006 TIP3 H1 HT 0.417000 1.00800 0 + 60284 TIP3 12006 TIP3 H2 HT 0.417000 1.00800 0 + 60285 TIP3 12007 TIP3 OH2 OT -0.834000 15.9994 0 + 60286 TIP3 12007 TIP3 H1 HT 0.417000 1.00800 0 + 60287 TIP3 12007 TIP3 H2 HT 0.417000 1.00800 0 + 60288 TIP3 12008 TIP3 OH2 OT -0.834000 15.9994 0 + 60289 TIP3 12008 TIP3 H1 HT 0.417000 1.00800 0 + 60290 TIP3 12008 TIP3 H2 HT 0.417000 1.00800 0 + 60291 TIP3 12009 TIP3 OH2 OT -0.834000 15.9994 0 + 60292 TIP3 12009 TIP3 H1 HT 0.417000 1.00800 0 + 60293 TIP3 12009 TIP3 H2 HT 0.417000 1.00800 0 + 60294 TIP3 12010 TIP3 OH2 OT -0.834000 15.9994 0 + 60295 TIP3 12010 TIP3 H1 HT 0.417000 1.00800 0 + 60296 TIP3 12010 TIP3 H2 HT 0.417000 1.00800 0 + 60297 TIP3 12011 TIP3 OH2 OT -0.834000 15.9994 0 + 60298 TIP3 12011 TIP3 H1 HT 0.417000 1.00800 0 + 60299 TIP3 12011 TIP3 H2 HT 0.417000 1.00800 0 + 60300 TIP3 12012 TIP3 OH2 OT -0.834000 15.9994 0 + 60301 TIP3 12012 TIP3 H1 HT 0.417000 1.00800 0 + 60302 TIP3 12012 TIP3 H2 HT 0.417000 1.00800 0 + 60303 TIP3 12013 TIP3 OH2 OT -0.834000 15.9994 0 + 60304 TIP3 12013 TIP3 H1 HT 0.417000 1.00800 0 + 60305 TIP3 12013 TIP3 H2 HT 0.417000 1.00800 0 + 60306 TIP3 12014 TIP3 OH2 OT -0.834000 15.9994 0 + 60307 TIP3 12014 TIP3 H1 HT 0.417000 1.00800 0 + 60308 TIP3 12014 TIP3 H2 HT 0.417000 1.00800 0 + 60309 TIP3 12015 TIP3 OH2 OT -0.834000 15.9994 0 + 60310 TIP3 12015 TIP3 H1 HT 0.417000 1.00800 0 + 60311 TIP3 12015 TIP3 H2 HT 0.417000 1.00800 0 + 60312 TIP3 12016 TIP3 OH2 OT -0.834000 15.9994 0 + 60313 TIP3 12016 TIP3 H1 HT 0.417000 1.00800 0 + 60314 TIP3 12016 TIP3 H2 HT 0.417000 1.00800 0 + 60315 TIP3 12017 TIP3 OH2 OT -0.834000 15.9994 0 + 60316 TIP3 12017 TIP3 H1 HT 0.417000 1.00800 0 + 60317 TIP3 12017 TIP3 H2 HT 0.417000 1.00800 0 + 60318 TIP3 12018 TIP3 OH2 OT -0.834000 15.9994 0 + 60319 TIP3 12018 TIP3 H1 HT 0.417000 1.00800 0 + 60320 TIP3 12018 TIP3 H2 HT 0.417000 1.00800 0 + 60321 TIP3 12019 TIP3 OH2 OT -0.834000 15.9994 0 + 60322 TIP3 12019 TIP3 H1 HT 0.417000 1.00800 0 + 60323 TIP3 12019 TIP3 H2 HT 0.417000 1.00800 0 + 60324 TIP3 12020 TIP3 OH2 OT -0.834000 15.9994 0 + 60325 TIP3 12020 TIP3 H1 HT 0.417000 1.00800 0 + 60326 TIP3 12020 TIP3 H2 HT 0.417000 1.00800 0 + 60327 TIP3 12021 TIP3 OH2 OT -0.834000 15.9994 0 + 60328 TIP3 12021 TIP3 H1 HT 0.417000 1.00800 0 + 60329 TIP3 12021 TIP3 H2 HT 0.417000 1.00800 0 + 60330 TIP3 12022 TIP3 OH2 OT -0.834000 15.9994 0 + 60331 TIP3 12022 TIP3 H1 HT 0.417000 1.00800 0 + 60332 TIP3 12022 TIP3 H2 HT 0.417000 1.00800 0 + 60333 TIP3 12023 TIP3 OH2 OT -0.834000 15.9994 0 + 60334 TIP3 12023 TIP3 H1 HT 0.417000 1.00800 0 + 60335 TIP3 12023 TIP3 H2 HT 0.417000 1.00800 0 + 60336 TIP3 12024 TIP3 OH2 OT -0.834000 15.9994 0 + 60337 TIP3 12024 TIP3 H1 HT 0.417000 1.00800 0 + 60338 TIP3 12024 TIP3 H2 HT 0.417000 1.00800 0 + 60339 TIP3 12025 TIP3 OH2 OT -0.834000 15.9994 0 + 60340 TIP3 12025 TIP3 H1 HT 0.417000 1.00800 0 + 60341 TIP3 12025 TIP3 H2 HT 0.417000 1.00800 0 + 60342 TIP3 12026 TIP3 OH2 OT -0.834000 15.9994 0 + 60343 TIP3 12026 TIP3 H1 HT 0.417000 1.00800 0 + 60344 TIP3 12026 TIP3 H2 HT 0.417000 1.00800 0 + 60345 TIP3 12027 TIP3 OH2 OT -0.834000 15.9994 0 + 60346 TIP3 12027 TIP3 H1 HT 0.417000 1.00800 0 + 60347 TIP3 12027 TIP3 H2 HT 0.417000 1.00800 0 + 60348 TIP3 12028 TIP3 OH2 OT -0.834000 15.9994 0 + 60349 TIP3 12028 TIP3 H1 HT 0.417000 1.00800 0 + 60350 TIP3 12028 TIP3 H2 HT 0.417000 1.00800 0 + 60351 TIP3 12029 TIP3 OH2 OT -0.834000 15.9994 0 + 60352 TIP3 12029 TIP3 H1 HT 0.417000 1.00800 0 + 60353 TIP3 12029 TIP3 H2 HT 0.417000 1.00800 0 + 60354 TIP3 12030 TIP3 OH2 OT -0.834000 15.9994 0 + 60355 TIP3 12030 TIP3 H1 HT 0.417000 1.00800 0 + 60356 TIP3 12030 TIP3 H2 HT 0.417000 1.00800 0 + 60357 TIP3 12031 TIP3 OH2 OT -0.834000 15.9994 0 + 60358 TIP3 12031 TIP3 H1 HT 0.417000 1.00800 0 + 60359 TIP3 12031 TIP3 H2 HT 0.417000 1.00800 0 + 60360 TIP3 12032 TIP3 OH2 OT -0.834000 15.9994 0 + 60361 TIP3 12032 TIP3 H1 HT 0.417000 1.00800 0 + 60362 TIP3 12032 TIP3 H2 HT 0.417000 1.00800 0 + 60363 TIP3 12033 TIP3 OH2 OT -0.834000 15.9994 0 + 60364 TIP3 12033 TIP3 H1 HT 0.417000 1.00800 0 + 60365 TIP3 12033 TIP3 H2 HT 0.417000 1.00800 0 + 60366 TIP3 12034 TIP3 OH2 OT -0.834000 15.9994 0 + 60367 TIP3 12034 TIP3 H1 HT 0.417000 1.00800 0 + 60368 TIP3 12034 TIP3 H2 HT 0.417000 1.00800 0 + 60369 TIP3 12035 TIP3 OH2 OT -0.834000 15.9994 0 + 60370 TIP3 12035 TIP3 H1 HT 0.417000 1.00800 0 + 60371 TIP3 12035 TIP3 H2 HT 0.417000 1.00800 0 + 60372 TIP3 12036 TIP3 OH2 OT -0.834000 15.9994 0 + 60373 TIP3 12036 TIP3 H1 HT 0.417000 1.00800 0 + 60374 TIP3 12036 TIP3 H2 HT 0.417000 1.00800 0 + 60375 TIP3 12037 TIP3 OH2 OT -0.834000 15.9994 0 + 60376 TIP3 12037 TIP3 H1 HT 0.417000 1.00800 0 + 60377 TIP3 12037 TIP3 H2 HT 0.417000 1.00800 0 + 60378 TIP3 12038 TIP3 OH2 OT -0.834000 15.9994 0 + 60379 TIP3 12038 TIP3 H1 HT 0.417000 1.00800 0 + 60380 TIP3 12038 TIP3 H2 HT 0.417000 1.00800 0 + 60381 TIP3 12039 TIP3 OH2 OT -0.834000 15.9994 0 + 60382 TIP3 12039 TIP3 H1 HT 0.417000 1.00800 0 + 60383 TIP3 12039 TIP3 H2 HT 0.417000 1.00800 0 + 60384 TIP3 12040 TIP3 OH2 OT -0.834000 15.9994 0 + 60385 TIP3 12040 TIP3 H1 HT 0.417000 1.00800 0 + 60386 TIP3 12040 TIP3 H2 HT 0.417000 1.00800 0 + 60387 TIP3 12041 TIP3 OH2 OT -0.834000 15.9994 0 + 60388 TIP3 12041 TIP3 H1 HT 0.417000 1.00800 0 + 60389 TIP3 12041 TIP3 H2 HT 0.417000 1.00800 0 + 60390 TIP3 12042 TIP3 OH2 OT -0.834000 15.9994 0 + 60391 TIP3 12042 TIP3 H1 HT 0.417000 1.00800 0 + 60392 TIP3 12042 TIP3 H2 HT 0.417000 1.00800 0 + 60393 TIP3 12043 TIP3 OH2 OT -0.834000 15.9994 0 + 60394 TIP3 12043 TIP3 H1 HT 0.417000 1.00800 0 + 60395 TIP3 12043 TIP3 H2 HT 0.417000 1.00800 0 + 60396 TIP3 12044 TIP3 OH2 OT -0.834000 15.9994 0 + 60397 TIP3 12044 TIP3 H1 HT 0.417000 1.00800 0 + 60398 TIP3 12044 TIP3 H2 HT 0.417000 1.00800 0 + 60399 TIP3 12045 TIP3 OH2 OT -0.834000 15.9994 0 + 60400 TIP3 12045 TIP3 H1 HT 0.417000 1.00800 0 + 60401 TIP3 12045 TIP3 H2 HT 0.417000 1.00800 0 + 60402 TIP3 12046 TIP3 OH2 OT -0.834000 15.9994 0 + 60403 TIP3 12046 TIP3 H1 HT 0.417000 1.00800 0 + 60404 TIP3 12046 TIP3 H2 HT 0.417000 1.00800 0 + 60405 TIP3 12047 TIP3 OH2 OT -0.834000 15.9994 0 + 60406 TIP3 12047 TIP3 H1 HT 0.417000 1.00800 0 + 60407 TIP3 12047 TIP3 H2 HT 0.417000 1.00800 0 + 60408 TIP3 12048 TIP3 OH2 OT -0.834000 15.9994 0 + 60409 TIP3 12048 TIP3 H1 HT 0.417000 1.00800 0 + 60410 TIP3 12048 TIP3 H2 HT 0.417000 1.00800 0 + 60411 TIP3 12049 TIP3 OH2 OT -0.834000 15.9994 0 + 60412 TIP3 12049 TIP3 H1 HT 0.417000 1.00800 0 + 60413 TIP3 12049 TIP3 H2 HT 0.417000 1.00800 0 + 60414 TIP3 12050 TIP3 OH2 OT -0.834000 15.9994 0 + 60415 TIP3 12050 TIP3 H1 HT 0.417000 1.00800 0 + 60416 TIP3 12050 TIP3 H2 HT 0.417000 1.00800 0 + 60417 TIP3 12051 TIP3 OH2 OT -0.834000 15.9994 0 + 60418 TIP3 12051 TIP3 H1 HT 0.417000 1.00800 0 + 60419 TIP3 12051 TIP3 H2 HT 0.417000 1.00800 0 + 60420 TIP3 12052 TIP3 OH2 OT -0.834000 15.9994 0 + 60421 TIP3 12052 TIP3 H1 HT 0.417000 1.00800 0 + 60422 TIP3 12052 TIP3 H2 HT 0.417000 1.00800 0 + 60423 TIP3 12053 TIP3 OH2 OT -0.834000 15.9994 0 + 60424 TIP3 12053 TIP3 H1 HT 0.417000 1.00800 0 + 60425 TIP3 12053 TIP3 H2 HT 0.417000 1.00800 0 + 60426 TIP3 12054 TIP3 OH2 OT -0.834000 15.9994 0 + 60427 TIP3 12054 TIP3 H1 HT 0.417000 1.00800 0 + 60428 TIP3 12054 TIP3 H2 HT 0.417000 1.00800 0 + 60429 TIP3 12055 TIP3 OH2 OT -0.834000 15.9994 0 + 60430 TIP3 12055 TIP3 H1 HT 0.417000 1.00800 0 + 60431 TIP3 12055 TIP3 H2 HT 0.417000 1.00800 0 + 60432 TIP3 12056 TIP3 OH2 OT -0.834000 15.9994 0 + 60433 TIP3 12056 TIP3 H1 HT 0.417000 1.00800 0 + 60434 TIP3 12056 TIP3 H2 HT 0.417000 1.00800 0 + 60435 TIP3 12057 TIP3 OH2 OT -0.834000 15.9994 0 + 60436 TIP3 12057 TIP3 H1 HT 0.417000 1.00800 0 + 60437 TIP3 12057 TIP3 H2 HT 0.417000 1.00800 0 + 60438 TIP3 12058 TIP3 OH2 OT -0.834000 15.9994 0 + 60439 TIP3 12058 TIP3 H1 HT 0.417000 1.00800 0 + 60440 TIP3 12058 TIP3 H2 HT 0.417000 1.00800 0 + 60441 TIP3 12059 TIP3 OH2 OT -0.834000 15.9994 0 + 60442 TIP3 12059 TIP3 H1 HT 0.417000 1.00800 0 + 60443 TIP3 12059 TIP3 H2 HT 0.417000 1.00800 0 + 60444 TIP3 12060 TIP3 OH2 OT -0.834000 15.9994 0 + 60445 TIP3 12060 TIP3 H1 HT 0.417000 1.00800 0 + 60446 TIP3 12060 TIP3 H2 HT 0.417000 1.00800 0 + 60447 TIP3 12061 TIP3 OH2 OT -0.834000 15.9994 0 + 60448 TIP3 12061 TIP3 H1 HT 0.417000 1.00800 0 + 60449 TIP3 12061 TIP3 H2 HT 0.417000 1.00800 0 + 60450 TIP3 12062 TIP3 OH2 OT -0.834000 15.9994 0 + 60451 TIP3 12062 TIP3 H1 HT 0.417000 1.00800 0 + 60452 TIP3 12062 TIP3 H2 HT 0.417000 1.00800 0 + 60453 TIP3 12063 TIP3 OH2 OT -0.834000 15.9994 0 + 60454 TIP3 12063 TIP3 H1 HT 0.417000 1.00800 0 + 60455 TIP3 12063 TIP3 H2 HT 0.417000 1.00800 0 + 60456 TIP3 12064 TIP3 OH2 OT -0.834000 15.9994 0 + 60457 TIP3 12064 TIP3 H1 HT 0.417000 1.00800 0 + 60458 TIP3 12064 TIP3 H2 HT 0.417000 1.00800 0 + 60459 TIP3 12065 TIP3 OH2 OT -0.834000 15.9994 0 + 60460 TIP3 12065 TIP3 H1 HT 0.417000 1.00800 0 + 60461 TIP3 12065 TIP3 H2 HT 0.417000 1.00800 0 + 60462 TIP3 12066 TIP3 OH2 OT -0.834000 15.9994 0 + 60463 TIP3 12066 TIP3 H1 HT 0.417000 1.00800 0 + 60464 TIP3 12066 TIP3 H2 HT 0.417000 1.00800 0 + 60465 TIP3 12067 TIP3 OH2 OT -0.834000 15.9994 0 + 60466 TIP3 12067 TIP3 H1 HT 0.417000 1.00800 0 + 60467 TIP3 12067 TIP3 H2 HT 0.417000 1.00800 0 + 60468 TIP3 12068 TIP3 OH2 OT -0.834000 15.9994 0 + 60469 TIP3 12068 TIP3 H1 HT 0.417000 1.00800 0 + 60470 TIP3 12068 TIP3 H2 HT 0.417000 1.00800 0 + 60471 TIP3 12069 TIP3 OH2 OT -0.834000 15.9994 0 + 60472 TIP3 12069 TIP3 H1 HT 0.417000 1.00800 0 + 60473 TIP3 12069 TIP3 H2 HT 0.417000 1.00800 0 + 60474 TIP3 12070 TIP3 OH2 OT -0.834000 15.9994 0 + 60475 TIP3 12070 TIP3 H1 HT 0.417000 1.00800 0 + 60476 TIP3 12070 TIP3 H2 HT 0.417000 1.00800 0 + 60477 TIP3 12071 TIP3 OH2 OT -0.834000 15.9994 0 + 60478 TIP3 12071 TIP3 H1 HT 0.417000 1.00800 0 + 60479 TIP3 12071 TIP3 H2 HT 0.417000 1.00800 0 + 60480 TIP3 12072 TIP3 OH2 OT -0.834000 15.9994 0 + 60481 TIP3 12072 TIP3 H1 HT 0.417000 1.00800 0 + 60482 TIP3 12072 TIP3 H2 HT 0.417000 1.00800 0 + 60483 TIP3 12073 TIP3 OH2 OT -0.834000 15.9994 0 + 60484 TIP3 12073 TIP3 H1 HT 0.417000 1.00800 0 + 60485 TIP3 12073 TIP3 H2 HT 0.417000 1.00800 0 + 60486 TIP3 12074 TIP3 OH2 OT -0.834000 15.9994 0 + 60487 TIP3 12074 TIP3 H1 HT 0.417000 1.00800 0 + 60488 TIP3 12074 TIP3 H2 HT 0.417000 1.00800 0 + 60489 TIP3 12075 TIP3 OH2 OT -0.834000 15.9994 0 + 60490 TIP3 12075 TIP3 H1 HT 0.417000 1.00800 0 + 60491 TIP3 12075 TIP3 H2 HT 0.417000 1.00800 0 + 60492 TIP3 12076 TIP3 OH2 OT -0.834000 15.9994 0 + 60493 TIP3 12076 TIP3 H1 HT 0.417000 1.00800 0 + 60494 TIP3 12076 TIP3 H2 HT 0.417000 1.00800 0 + 60495 TIP3 12077 TIP3 OH2 OT -0.834000 15.9994 0 + 60496 TIP3 12077 TIP3 H1 HT 0.417000 1.00800 0 + 60497 TIP3 12077 TIP3 H2 HT 0.417000 1.00800 0 + 60498 TIP3 12078 TIP3 OH2 OT -0.834000 15.9994 0 + 60499 TIP3 12078 TIP3 H1 HT 0.417000 1.00800 0 + 60500 TIP3 12078 TIP3 H2 HT 0.417000 1.00800 0 + 60501 TIP3 12079 TIP3 OH2 OT -0.834000 15.9994 0 + 60502 TIP3 12079 TIP3 H1 HT 0.417000 1.00800 0 + 60503 TIP3 12079 TIP3 H2 HT 0.417000 1.00800 0 + 60504 TIP3 12080 TIP3 OH2 OT -0.834000 15.9994 0 + 60505 TIP3 12080 TIP3 H1 HT 0.417000 1.00800 0 + 60506 TIP3 12080 TIP3 H2 HT 0.417000 1.00800 0 + 60507 TIP3 12081 TIP3 OH2 OT -0.834000 15.9994 0 + 60508 TIP3 12081 TIP3 H1 HT 0.417000 1.00800 0 + 60509 TIP3 12081 TIP3 H2 HT 0.417000 1.00800 0 + 60510 TIP3 12082 TIP3 OH2 OT -0.834000 15.9994 0 + 60511 TIP3 12082 TIP3 H1 HT 0.417000 1.00800 0 + 60512 TIP3 12082 TIP3 H2 HT 0.417000 1.00800 0 + 60513 TIP3 12083 TIP3 OH2 OT -0.834000 15.9994 0 + 60514 TIP3 12083 TIP3 H1 HT 0.417000 1.00800 0 + 60515 TIP3 12083 TIP3 H2 HT 0.417000 1.00800 0 + 60516 TIP3 12084 TIP3 OH2 OT -0.834000 15.9994 0 + 60517 TIP3 12084 TIP3 H1 HT 0.417000 1.00800 0 + 60518 TIP3 12084 TIP3 H2 HT 0.417000 1.00800 0 + 60519 TIP3 12085 TIP3 OH2 OT -0.834000 15.9994 0 + 60520 TIP3 12085 TIP3 H1 HT 0.417000 1.00800 0 + 60521 TIP3 12085 TIP3 H2 HT 0.417000 1.00800 0 + 60522 TIP3 12086 TIP3 OH2 OT -0.834000 15.9994 0 + 60523 TIP3 12086 TIP3 H1 HT 0.417000 1.00800 0 + 60524 TIP3 12086 TIP3 H2 HT 0.417000 1.00800 0 + 60525 TIP3 12087 TIP3 OH2 OT -0.834000 15.9994 0 + 60526 TIP3 12087 TIP3 H1 HT 0.417000 1.00800 0 + 60527 TIP3 12087 TIP3 H2 HT 0.417000 1.00800 0 + 60528 TIP3 12088 TIP3 OH2 OT -0.834000 15.9994 0 + 60529 TIP3 12088 TIP3 H1 HT 0.417000 1.00800 0 + 60530 TIP3 12088 TIP3 H2 HT 0.417000 1.00800 0 + 60531 TIP3 12089 TIP3 OH2 OT -0.834000 15.9994 0 + 60532 TIP3 12089 TIP3 H1 HT 0.417000 1.00800 0 + 60533 TIP3 12089 TIP3 H2 HT 0.417000 1.00800 0 + 60534 TIP3 12090 TIP3 OH2 OT -0.834000 15.9994 0 + 60535 TIP3 12090 TIP3 H1 HT 0.417000 1.00800 0 + 60536 TIP3 12090 TIP3 H2 HT 0.417000 1.00800 0 + 60537 TIP3 12091 TIP3 OH2 OT -0.834000 15.9994 0 + 60538 TIP3 12091 TIP3 H1 HT 0.417000 1.00800 0 + 60539 TIP3 12091 TIP3 H2 HT 0.417000 1.00800 0 + 60540 TIP3 12092 TIP3 OH2 OT -0.834000 15.9994 0 + 60541 TIP3 12092 TIP3 H1 HT 0.417000 1.00800 0 + 60542 TIP3 12092 TIP3 H2 HT 0.417000 1.00800 0 + 60543 TIP3 12093 TIP3 OH2 OT -0.834000 15.9994 0 + 60544 TIP3 12093 TIP3 H1 HT 0.417000 1.00800 0 + 60545 TIP3 12093 TIP3 H2 HT 0.417000 1.00800 0 + 60546 TIP3 12094 TIP3 OH2 OT -0.834000 15.9994 0 + 60547 TIP3 12094 TIP3 H1 HT 0.417000 1.00800 0 + 60548 TIP3 12094 TIP3 H2 HT 0.417000 1.00800 0 + 60549 TIP3 12095 TIP3 OH2 OT -0.834000 15.9994 0 + 60550 TIP3 12095 TIP3 H1 HT 0.417000 1.00800 0 + 60551 TIP3 12095 TIP3 H2 HT 0.417000 1.00800 0 + 60552 TIP3 12096 TIP3 OH2 OT -0.834000 15.9994 0 + 60553 TIP3 12096 TIP3 H1 HT 0.417000 1.00800 0 + 60554 TIP3 12096 TIP3 H2 HT 0.417000 1.00800 0 + 60555 TIP3 12097 TIP3 OH2 OT -0.834000 15.9994 0 + 60556 TIP3 12097 TIP3 H1 HT 0.417000 1.00800 0 + 60557 TIP3 12097 TIP3 H2 HT 0.417000 1.00800 0 + 60558 TIP3 12098 TIP3 OH2 OT -0.834000 15.9994 0 + 60559 TIP3 12098 TIP3 H1 HT 0.417000 1.00800 0 + 60560 TIP3 12098 TIP3 H2 HT 0.417000 1.00800 0 + 60561 TIP3 12099 TIP3 OH2 OT -0.834000 15.9994 0 + 60562 TIP3 12099 TIP3 H1 HT 0.417000 1.00800 0 + 60563 TIP3 12099 TIP3 H2 HT 0.417000 1.00800 0 + 60564 TIP3 12100 TIP3 OH2 OT -0.834000 15.9994 0 + 60565 TIP3 12100 TIP3 H1 HT 0.417000 1.00800 0 + 60566 TIP3 12100 TIP3 H2 HT 0.417000 1.00800 0 + 60567 TIP3 12101 TIP3 OH2 OT -0.834000 15.9994 0 + 60568 TIP3 12101 TIP3 H1 HT 0.417000 1.00800 0 + 60569 TIP3 12101 TIP3 H2 HT 0.417000 1.00800 0 + 60570 TIP3 12102 TIP3 OH2 OT -0.834000 15.9994 0 + 60571 TIP3 12102 TIP3 H1 HT 0.417000 1.00800 0 + 60572 TIP3 12102 TIP3 H2 HT 0.417000 1.00800 0 + 60573 TIP3 12103 TIP3 OH2 OT -0.834000 15.9994 0 + 60574 TIP3 12103 TIP3 H1 HT 0.417000 1.00800 0 + 60575 TIP3 12103 TIP3 H2 HT 0.417000 1.00800 0 + 60576 TIP3 12104 TIP3 OH2 OT -0.834000 15.9994 0 + 60577 TIP3 12104 TIP3 H1 HT 0.417000 1.00800 0 + 60578 TIP3 12104 TIP3 H2 HT 0.417000 1.00800 0 + 60579 TIP3 12105 TIP3 OH2 OT -0.834000 15.9994 0 + 60580 TIP3 12105 TIP3 H1 HT 0.417000 1.00800 0 + 60581 TIP3 12105 TIP3 H2 HT 0.417000 1.00800 0 + 60582 TIP3 12106 TIP3 OH2 OT -0.834000 15.9994 0 + 60583 TIP3 12106 TIP3 H1 HT 0.417000 1.00800 0 + 60584 TIP3 12106 TIP3 H2 HT 0.417000 1.00800 0 + 60585 TIP3 12107 TIP3 OH2 OT -0.834000 15.9994 0 + 60586 TIP3 12107 TIP3 H1 HT 0.417000 1.00800 0 + 60587 TIP3 12107 TIP3 H2 HT 0.417000 1.00800 0 + 60588 TIP3 12108 TIP3 OH2 OT -0.834000 15.9994 0 + 60589 TIP3 12108 TIP3 H1 HT 0.417000 1.00800 0 + 60590 TIP3 12108 TIP3 H2 HT 0.417000 1.00800 0 + 60591 TIP3 12109 TIP3 OH2 OT -0.834000 15.9994 0 + 60592 TIP3 12109 TIP3 H1 HT 0.417000 1.00800 0 + 60593 TIP3 12109 TIP3 H2 HT 0.417000 1.00800 0 + 60594 TIP3 12110 TIP3 OH2 OT -0.834000 15.9994 0 + 60595 TIP3 12110 TIP3 H1 HT 0.417000 1.00800 0 + 60596 TIP3 12110 TIP3 H2 HT 0.417000 1.00800 0 + 60597 TIP3 12111 TIP3 OH2 OT -0.834000 15.9994 0 + 60598 TIP3 12111 TIP3 H1 HT 0.417000 1.00800 0 + 60599 TIP3 12111 TIP3 H2 HT 0.417000 1.00800 0 + 60600 TIP3 12112 TIP3 OH2 OT -0.834000 15.9994 0 + 60601 TIP3 12112 TIP3 H1 HT 0.417000 1.00800 0 + 60602 TIP3 12112 TIP3 H2 HT 0.417000 1.00800 0 + 60603 TIP3 12113 TIP3 OH2 OT -0.834000 15.9994 0 + 60604 TIP3 12113 TIP3 H1 HT 0.417000 1.00800 0 + 60605 TIP3 12113 TIP3 H2 HT 0.417000 1.00800 0 + 60606 TIP3 12114 TIP3 OH2 OT -0.834000 15.9994 0 + 60607 TIP3 12114 TIP3 H1 HT 0.417000 1.00800 0 + 60608 TIP3 12114 TIP3 H2 HT 0.417000 1.00800 0 + 60609 TIP3 12115 TIP3 OH2 OT -0.834000 15.9994 0 + 60610 TIP3 12115 TIP3 H1 HT 0.417000 1.00800 0 + 60611 TIP3 12115 TIP3 H2 HT 0.417000 1.00800 0 + 60612 TIP3 12116 TIP3 OH2 OT -0.834000 15.9994 0 + 60613 TIP3 12116 TIP3 H1 HT 0.417000 1.00800 0 + 60614 TIP3 12116 TIP3 H2 HT 0.417000 1.00800 0 + 60615 TIP3 12117 TIP3 OH2 OT -0.834000 15.9994 0 + 60616 TIP3 12117 TIP3 H1 HT 0.417000 1.00800 0 + 60617 TIP3 12117 TIP3 H2 HT 0.417000 1.00800 0 + 60618 TIP3 12118 TIP3 OH2 OT -0.834000 15.9994 0 + 60619 TIP3 12118 TIP3 H1 HT 0.417000 1.00800 0 + 60620 TIP3 12118 TIP3 H2 HT 0.417000 1.00800 0 + 60621 TIP3 12119 TIP3 OH2 OT -0.834000 15.9994 0 + 60622 TIP3 12119 TIP3 H1 HT 0.417000 1.00800 0 + 60623 TIP3 12119 TIP3 H2 HT 0.417000 1.00800 0 + 60624 TIP3 12120 TIP3 OH2 OT -0.834000 15.9994 0 + 60625 TIP3 12120 TIP3 H1 HT 0.417000 1.00800 0 + 60626 TIP3 12120 TIP3 H2 HT 0.417000 1.00800 0 + 60627 TIP3 12121 TIP3 OH2 OT -0.834000 15.9994 0 + 60628 TIP3 12121 TIP3 H1 HT 0.417000 1.00800 0 + 60629 TIP3 12121 TIP3 H2 HT 0.417000 1.00800 0 + 60630 TIP3 12122 TIP3 OH2 OT -0.834000 15.9994 0 + 60631 TIP3 12122 TIP3 H1 HT 0.417000 1.00800 0 + 60632 TIP3 12122 TIP3 H2 HT 0.417000 1.00800 0 + 60633 TIP3 12123 TIP3 OH2 OT -0.834000 15.9994 0 + 60634 TIP3 12123 TIP3 H1 HT 0.417000 1.00800 0 + 60635 TIP3 12123 TIP3 H2 HT 0.417000 1.00800 0 + 60636 TIP3 12124 TIP3 OH2 OT -0.834000 15.9994 0 + 60637 TIP3 12124 TIP3 H1 HT 0.417000 1.00800 0 + 60638 TIP3 12124 TIP3 H2 HT 0.417000 1.00800 0 + 60639 TIP3 12125 TIP3 OH2 OT -0.834000 15.9994 0 + 60640 TIP3 12125 TIP3 H1 HT 0.417000 1.00800 0 + 60641 TIP3 12125 TIP3 H2 HT 0.417000 1.00800 0 + 60642 TIP3 12126 TIP3 OH2 OT -0.834000 15.9994 0 + 60643 TIP3 12126 TIP3 H1 HT 0.417000 1.00800 0 + 60644 TIP3 12126 TIP3 H2 HT 0.417000 1.00800 0 + 60645 TIP3 12127 TIP3 OH2 OT -0.834000 15.9994 0 + 60646 TIP3 12127 TIP3 H1 HT 0.417000 1.00800 0 + 60647 TIP3 12127 TIP3 H2 HT 0.417000 1.00800 0 + 60648 TIP3 12128 TIP3 OH2 OT -0.834000 15.9994 0 + 60649 TIP3 12128 TIP3 H1 HT 0.417000 1.00800 0 + 60650 TIP3 12128 TIP3 H2 HT 0.417000 1.00800 0 + 60651 TIP3 12129 TIP3 OH2 OT -0.834000 15.9994 0 + 60652 TIP3 12129 TIP3 H1 HT 0.417000 1.00800 0 + 60653 TIP3 12129 TIP3 H2 HT 0.417000 1.00800 0 + 60654 TIP3 12130 TIP3 OH2 OT -0.834000 15.9994 0 + 60655 TIP3 12130 TIP3 H1 HT 0.417000 1.00800 0 + 60656 TIP3 12130 TIP3 H2 HT 0.417000 1.00800 0 + 60657 TIP3 12131 TIP3 OH2 OT -0.834000 15.9994 0 + 60658 TIP3 12131 TIP3 H1 HT 0.417000 1.00800 0 + 60659 TIP3 12131 TIP3 H2 HT 0.417000 1.00800 0 + 60660 TIP3 12132 TIP3 OH2 OT -0.834000 15.9994 0 + 60661 TIP3 12132 TIP3 H1 HT 0.417000 1.00800 0 + 60662 TIP3 12132 TIP3 H2 HT 0.417000 1.00800 0 + 60663 TIP3 12133 TIP3 OH2 OT -0.834000 15.9994 0 + 60664 TIP3 12133 TIP3 H1 HT 0.417000 1.00800 0 + 60665 TIP3 12133 TIP3 H2 HT 0.417000 1.00800 0 + 60666 TIP3 12134 TIP3 OH2 OT -0.834000 15.9994 0 + 60667 TIP3 12134 TIP3 H1 HT 0.417000 1.00800 0 + 60668 TIP3 12134 TIP3 H2 HT 0.417000 1.00800 0 + 60669 TIP3 12135 TIP3 OH2 OT -0.834000 15.9994 0 + 60670 TIP3 12135 TIP3 H1 HT 0.417000 1.00800 0 + 60671 TIP3 12135 TIP3 H2 HT 0.417000 1.00800 0 + 60672 TIP3 12136 TIP3 OH2 OT -0.834000 15.9994 0 + 60673 TIP3 12136 TIP3 H1 HT 0.417000 1.00800 0 + 60674 TIP3 12136 TIP3 H2 HT 0.417000 1.00800 0 + 60675 TIP3 12137 TIP3 OH2 OT -0.834000 15.9994 0 + 60676 TIP3 12137 TIP3 H1 HT 0.417000 1.00800 0 + 60677 TIP3 12137 TIP3 H2 HT 0.417000 1.00800 0 + 60678 TIP3 12138 TIP3 OH2 OT -0.834000 15.9994 0 + 60679 TIP3 12138 TIP3 H1 HT 0.417000 1.00800 0 + 60680 TIP3 12138 TIP3 H2 HT 0.417000 1.00800 0 + 60681 TIP3 12139 TIP3 OH2 OT -0.834000 15.9994 0 + 60682 TIP3 12139 TIP3 H1 HT 0.417000 1.00800 0 + 60683 TIP3 12139 TIP3 H2 HT 0.417000 1.00800 0 + 60684 TIP3 12140 TIP3 OH2 OT -0.834000 15.9994 0 + 60685 TIP3 12140 TIP3 H1 HT 0.417000 1.00800 0 + 60686 TIP3 12140 TIP3 H2 HT 0.417000 1.00800 0 + 60687 TIP3 12141 TIP3 OH2 OT -0.834000 15.9994 0 + 60688 TIP3 12141 TIP3 H1 HT 0.417000 1.00800 0 + 60689 TIP3 12141 TIP3 H2 HT 0.417000 1.00800 0 + 60690 TIP3 12142 TIP3 OH2 OT -0.834000 15.9994 0 + 60691 TIP3 12142 TIP3 H1 HT 0.417000 1.00800 0 + 60692 TIP3 12142 TIP3 H2 HT 0.417000 1.00800 0 + 60693 TIP3 12143 TIP3 OH2 OT -0.834000 15.9994 0 + 60694 TIP3 12143 TIP3 H1 HT 0.417000 1.00800 0 + 60695 TIP3 12143 TIP3 H2 HT 0.417000 1.00800 0 + 60696 TIP3 12144 TIP3 OH2 OT -0.834000 15.9994 0 + 60697 TIP3 12144 TIP3 H1 HT 0.417000 1.00800 0 + 60698 TIP3 12144 TIP3 H2 HT 0.417000 1.00800 0 + 60699 TIP3 12145 TIP3 OH2 OT -0.834000 15.9994 0 + 60700 TIP3 12145 TIP3 H1 HT 0.417000 1.00800 0 + 60701 TIP3 12145 TIP3 H2 HT 0.417000 1.00800 0 + 60702 TIP3 12146 TIP3 OH2 OT -0.834000 15.9994 0 + 60703 TIP3 12146 TIP3 H1 HT 0.417000 1.00800 0 + 60704 TIP3 12146 TIP3 H2 HT 0.417000 1.00800 0 + 60705 TIP3 12147 TIP3 OH2 OT -0.834000 15.9994 0 + 60706 TIP3 12147 TIP3 H1 HT 0.417000 1.00800 0 + 60707 TIP3 12147 TIP3 H2 HT 0.417000 1.00800 0 + 60708 TIP3 12148 TIP3 OH2 OT -0.834000 15.9994 0 + 60709 TIP3 12148 TIP3 H1 HT 0.417000 1.00800 0 + 60710 TIP3 12148 TIP3 H2 HT 0.417000 1.00800 0 + 60711 TIP3 12149 TIP3 OH2 OT -0.834000 15.9994 0 + 60712 TIP3 12149 TIP3 H1 HT 0.417000 1.00800 0 + 60713 TIP3 12149 TIP3 H2 HT 0.417000 1.00800 0 + 60714 TIP3 12150 TIP3 OH2 OT -0.834000 15.9994 0 + 60715 TIP3 12150 TIP3 H1 HT 0.417000 1.00800 0 + 60716 TIP3 12150 TIP3 H2 HT 0.417000 1.00800 0 + 60717 TIP3 12151 TIP3 OH2 OT -0.834000 15.9994 0 + 60718 TIP3 12151 TIP3 H1 HT 0.417000 1.00800 0 + 60719 TIP3 12151 TIP3 H2 HT 0.417000 1.00800 0 + 60720 TIP3 12152 TIP3 OH2 OT -0.834000 15.9994 0 + 60721 TIP3 12152 TIP3 H1 HT 0.417000 1.00800 0 + 60722 TIP3 12152 TIP3 H2 HT 0.417000 1.00800 0 + 60723 TIP3 12153 TIP3 OH2 OT -0.834000 15.9994 0 + 60724 TIP3 12153 TIP3 H1 HT 0.417000 1.00800 0 + 60725 TIP3 12153 TIP3 H2 HT 0.417000 1.00800 0 + 60726 TIP3 12154 TIP3 OH2 OT -0.834000 15.9994 0 + 60727 TIP3 12154 TIP3 H1 HT 0.417000 1.00800 0 + 60728 TIP3 12154 TIP3 H2 HT 0.417000 1.00800 0 + 60729 TIP3 12155 TIP3 OH2 OT -0.834000 15.9994 0 + 60730 TIP3 12155 TIP3 H1 HT 0.417000 1.00800 0 + 60731 TIP3 12155 TIP3 H2 HT 0.417000 1.00800 0 + 60732 TIP3 12156 TIP3 OH2 OT -0.834000 15.9994 0 + 60733 TIP3 12156 TIP3 H1 HT 0.417000 1.00800 0 + 60734 TIP3 12156 TIP3 H2 HT 0.417000 1.00800 0 + 60735 TIP3 12157 TIP3 OH2 OT -0.834000 15.9994 0 + 60736 TIP3 12157 TIP3 H1 HT 0.417000 1.00800 0 + 60737 TIP3 12157 TIP3 H2 HT 0.417000 1.00800 0 + 60738 TIP3 12158 TIP3 OH2 OT -0.834000 15.9994 0 + 60739 TIP3 12158 TIP3 H1 HT 0.417000 1.00800 0 + 60740 TIP3 12158 TIP3 H2 HT 0.417000 1.00800 0 + 60741 TIP3 12159 TIP3 OH2 OT -0.834000 15.9994 0 + 60742 TIP3 12159 TIP3 H1 HT 0.417000 1.00800 0 + 60743 TIP3 12159 TIP3 H2 HT 0.417000 1.00800 0 + 60744 TIP3 12160 TIP3 OH2 OT -0.834000 15.9994 0 + 60745 TIP3 12160 TIP3 H1 HT 0.417000 1.00800 0 + 60746 TIP3 12160 TIP3 H2 HT 0.417000 1.00800 0 + 60747 TIP3 12161 TIP3 OH2 OT -0.834000 15.9994 0 + 60748 TIP3 12161 TIP3 H1 HT 0.417000 1.00800 0 + 60749 TIP3 12161 TIP3 H2 HT 0.417000 1.00800 0 + 60750 TIP3 12162 TIP3 OH2 OT -0.834000 15.9994 0 + 60751 TIP3 12162 TIP3 H1 HT 0.417000 1.00800 0 + 60752 TIP3 12162 TIP3 H2 HT 0.417000 1.00800 0 + 60753 TIP3 12163 TIP3 OH2 OT -0.834000 15.9994 0 + 60754 TIP3 12163 TIP3 H1 HT 0.417000 1.00800 0 + 60755 TIP3 12163 TIP3 H2 HT 0.417000 1.00800 0 + 60756 TIP3 12164 TIP3 OH2 OT -0.834000 15.9994 0 + 60757 TIP3 12164 TIP3 H1 HT 0.417000 1.00800 0 + 60758 TIP3 12164 TIP3 H2 HT 0.417000 1.00800 0 + 60759 TIP3 12165 TIP3 OH2 OT -0.834000 15.9994 0 + 60760 TIP3 12165 TIP3 H1 HT 0.417000 1.00800 0 + 60761 TIP3 12165 TIP3 H2 HT 0.417000 1.00800 0 + 60762 TIP3 12166 TIP3 OH2 OT -0.834000 15.9994 0 + 60763 TIP3 12166 TIP3 H1 HT 0.417000 1.00800 0 + 60764 TIP3 12166 TIP3 H2 HT 0.417000 1.00800 0 + 60765 TIP3 12167 TIP3 OH2 OT -0.834000 15.9994 0 + 60766 TIP3 12167 TIP3 H1 HT 0.417000 1.00800 0 + 60767 TIP3 12167 TIP3 H2 HT 0.417000 1.00800 0 + 60768 TIP3 12168 TIP3 OH2 OT -0.834000 15.9994 0 + 60769 TIP3 12168 TIP3 H1 HT 0.417000 1.00800 0 + 60770 TIP3 12168 TIP3 H2 HT 0.417000 1.00800 0 + 60771 TIP3 12169 TIP3 OH2 OT -0.834000 15.9994 0 + 60772 TIP3 12169 TIP3 H1 HT 0.417000 1.00800 0 + 60773 TIP3 12169 TIP3 H2 HT 0.417000 1.00800 0 + 60774 TIP3 12170 TIP3 OH2 OT -0.834000 15.9994 0 + 60775 TIP3 12170 TIP3 H1 HT 0.417000 1.00800 0 + 60776 TIP3 12170 TIP3 H2 HT 0.417000 1.00800 0 + 60777 TIP3 12171 TIP3 OH2 OT -0.834000 15.9994 0 + 60778 TIP3 12171 TIP3 H1 HT 0.417000 1.00800 0 + 60779 TIP3 12171 TIP3 H2 HT 0.417000 1.00800 0 + 60780 TIP3 12172 TIP3 OH2 OT -0.834000 15.9994 0 + 60781 TIP3 12172 TIP3 H1 HT 0.417000 1.00800 0 + 60782 TIP3 12172 TIP3 H2 HT 0.417000 1.00800 0 + 60783 TIP3 12173 TIP3 OH2 OT -0.834000 15.9994 0 + 60784 TIP3 12173 TIP3 H1 HT 0.417000 1.00800 0 + 60785 TIP3 12173 TIP3 H2 HT 0.417000 1.00800 0 + 60786 TIP3 12174 TIP3 OH2 OT -0.834000 15.9994 0 + 60787 TIP3 12174 TIP3 H1 HT 0.417000 1.00800 0 + 60788 TIP3 12174 TIP3 H2 HT 0.417000 1.00800 0 + 60789 TIP3 12175 TIP3 OH2 OT -0.834000 15.9994 0 + 60790 TIP3 12175 TIP3 H1 HT 0.417000 1.00800 0 + 60791 TIP3 12175 TIP3 H2 HT 0.417000 1.00800 0 + 60792 TIP3 12176 TIP3 OH2 OT -0.834000 15.9994 0 + 60793 TIP3 12176 TIP3 H1 HT 0.417000 1.00800 0 + 60794 TIP3 12176 TIP3 H2 HT 0.417000 1.00800 0 + 60795 TIP3 12177 TIP3 OH2 OT -0.834000 15.9994 0 + 60796 TIP3 12177 TIP3 H1 HT 0.417000 1.00800 0 + 60797 TIP3 12177 TIP3 H2 HT 0.417000 1.00800 0 + 60798 TIP3 12178 TIP3 OH2 OT -0.834000 15.9994 0 + 60799 TIP3 12178 TIP3 H1 HT 0.417000 1.00800 0 + 60800 TIP3 12178 TIP3 H2 HT 0.417000 1.00800 0 + 60801 TIP3 12179 TIP3 OH2 OT -0.834000 15.9994 0 + 60802 TIP3 12179 TIP3 H1 HT 0.417000 1.00800 0 + 60803 TIP3 12179 TIP3 H2 HT 0.417000 1.00800 0 + 60804 TIP3 12180 TIP3 OH2 OT -0.834000 15.9994 0 + 60805 TIP3 12180 TIP3 H1 HT 0.417000 1.00800 0 + 60806 TIP3 12180 TIP3 H2 HT 0.417000 1.00800 0 + 60807 TIP3 12181 TIP3 OH2 OT -0.834000 15.9994 0 + 60808 TIP3 12181 TIP3 H1 HT 0.417000 1.00800 0 + 60809 TIP3 12181 TIP3 H2 HT 0.417000 1.00800 0 + 60810 TIP3 12182 TIP3 OH2 OT -0.834000 15.9994 0 + 60811 TIP3 12182 TIP3 H1 HT 0.417000 1.00800 0 + 60812 TIP3 12182 TIP3 H2 HT 0.417000 1.00800 0 + 60813 TIP3 12183 TIP3 OH2 OT -0.834000 15.9994 0 + 60814 TIP3 12183 TIP3 H1 HT 0.417000 1.00800 0 + 60815 TIP3 12183 TIP3 H2 HT 0.417000 1.00800 0 + 60816 TIP3 12184 TIP3 OH2 OT -0.834000 15.9994 0 + 60817 TIP3 12184 TIP3 H1 HT 0.417000 1.00800 0 + 60818 TIP3 12184 TIP3 H2 HT 0.417000 1.00800 0 + 60819 TIP3 12185 TIP3 OH2 OT -0.834000 15.9994 0 + 60820 TIP3 12185 TIP3 H1 HT 0.417000 1.00800 0 + 60821 TIP3 12185 TIP3 H2 HT 0.417000 1.00800 0 + 60822 TIP3 12186 TIP3 OH2 OT -0.834000 15.9994 0 + 60823 TIP3 12186 TIP3 H1 HT 0.417000 1.00800 0 + 60824 TIP3 12186 TIP3 H2 HT 0.417000 1.00800 0 + 60825 TIP3 12187 TIP3 OH2 OT -0.834000 15.9994 0 + 60826 TIP3 12187 TIP3 H1 HT 0.417000 1.00800 0 + 60827 TIP3 12187 TIP3 H2 HT 0.417000 1.00800 0 + 60828 TIP3 12188 TIP3 OH2 OT -0.834000 15.9994 0 + 60829 TIP3 12188 TIP3 H1 HT 0.417000 1.00800 0 + 60830 TIP3 12188 TIP3 H2 HT 0.417000 1.00800 0 + 60831 TIP3 12189 TIP3 OH2 OT -0.834000 15.9994 0 + 60832 TIP3 12189 TIP3 H1 HT 0.417000 1.00800 0 + 60833 TIP3 12189 TIP3 H2 HT 0.417000 1.00800 0 + 60834 TIP3 12190 TIP3 OH2 OT -0.834000 15.9994 0 + 60835 TIP3 12190 TIP3 H1 HT 0.417000 1.00800 0 + 60836 TIP3 12190 TIP3 H2 HT 0.417000 1.00800 0 + 60837 TIP3 12191 TIP3 OH2 OT -0.834000 15.9994 0 + 60838 TIP3 12191 TIP3 H1 HT 0.417000 1.00800 0 + 60839 TIP3 12191 TIP3 H2 HT 0.417000 1.00800 0 + 60840 TIP3 12192 TIP3 OH2 OT -0.834000 15.9994 0 + 60841 TIP3 12192 TIP3 H1 HT 0.417000 1.00800 0 + 60842 TIP3 12192 TIP3 H2 HT 0.417000 1.00800 0 + 60843 TIP3 12193 TIP3 OH2 OT -0.834000 15.9994 0 + 60844 TIP3 12193 TIP3 H1 HT 0.417000 1.00800 0 + 60845 TIP3 12193 TIP3 H2 HT 0.417000 1.00800 0 + 60846 TIP3 12194 TIP3 OH2 OT -0.834000 15.9994 0 + 60847 TIP3 12194 TIP3 H1 HT 0.417000 1.00800 0 + 60848 TIP3 12194 TIP3 H2 HT 0.417000 1.00800 0 + 60849 TIP3 12195 TIP3 OH2 OT -0.834000 15.9994 0 + 60850 TIP3 12195 TIP3 H1 HT 0.417000 1.00800 0 + 60851 TIP3 12195 TIP3 H2 HT 0.417000 1.00800 0 + 60852 TIP3 12196 TIP3 OH2 OT -0.834000 15.9994 0 + 60853 TIP3 12196 TIP3 H1 HT 0.417000 1.00800 0 + 60854 TIP3 12196 TIP3 H2 HT 0.417000 1.00800 0 + 60855 TIP3 12197 TIP3 OH2 OT -0.834000 15.9994 0 + 60856 TIP3 12197 TIP3 H1 HT 0.417000 1.00800 0 + 60857 TIP3 12197 TIP3 H2 HT 0.417000 1.00800 0 + 60858 TIP3 12198 TIP3 OH2 OT -0.834000 15.9994 0 + 60859 TIP3 12198 TIP3 H1 HT 0.417000 1.00800 0 + 60860 TIP3 12198 TIP3 H2 HT 0.417000 1.00800 0 + 60861 TIP3 12199 TIP3 OH2 OT -0.834000 15.9994 0 + 60862 TIP3 12199 TIP3 H1 HT 0.417000 1.00800 0 + 60863 TIP3 12199 TIP3 H2 HT 0.417000 1.00800 0 + 60864 TIP3 12200 TIP3 OH2 OT -0.834000 15.9994 0 + 60865 TIP3 12200 TIP3 H1 HT 0.417000 1.00800 0 + 60866 TIP3 12200 TIP3 H2 HT 0.417000 1.00800 0 + 60867 TIP3 12201 TIP3 OH2 OT -0.834000 15.9994 0 + 60868 TIP3 12201 TIP3 H1 HT 0.417000 1.00800 0 + 60869 TIP3 12201 TIP3 H2 HT 0.417000 1.00800 0 + 60870 TIP3 12202 TIP3 OH2 OT -0.834000 15.9994 0 + 60871 TIP3 12202 TIP3 H1 HT 0.417000 1.00800 0 + 60872 TIP3 12202 TIP3 H2 HT 0.417000 1.00800 0 + 60873 TIP3 12203 TIP3 OH2 OT -0.834000 15.9994 0 + 60874 TIP3 12203 TIP3 H1 HT 0.417000 1.00800 0 + 60875 TIP3 12203 TIP3 H2 HT 0.417000 1.00800 0 + 60876 TIP3 12204 TIP3 OH2 OT -0.834000 15.9994 0 + 60877 TIP3 12204 TIP3 H1 HT 0.417000 1.00800 0 + 60878 TIP3 12204 TIP3 H2 HT 0.417000 1.00800 0 + 60879 TIP3 12205 TIP3 OH2 OT -0.834000 15.9994 0 + 60880 TIP3 12205 TIP3 H1 HT 0.417000 1.00800 0 + 60881 TIP3 12205 TIP3 H2 HT 0.417000 1.00800 0 + 60882 TIP3 12206 TIP3 OH2 OT -0.834000 15.9994 0 + 60883 TIP3 12206 TIP3 H1 HT 0.417000 1.00800 0 + 60884 TIP3 12206 TIP3 H2 HT 0.417000 1.00800 0 + 60885 TIP3 12207 TIP3 OH2 OT -0.834000 15.9994 0 + 60886 TIP3 12207 TIP3 H1 HT 0.417000 1.00800 0 + 60887 TIP3 12207 TIP3 H2 HT 0.417000 1.00800 0 + 60888 TIP3 12208 TIP3 OH2 OT -0.834000 15.9994 0 + 60889 TIP3 12208 TIP3 H1 HT 0.417000 1.00800 0 + 60890 TIP3 12208 TIP3 H2 HT 0.417000 1.00800 0 + 60891 TIP3 12209 TIP3 OH2 OT -0.834000 15.9994 0 + 60892 TIP3 12209 TIP3 H1 HT 0.417000 1.00800 0 + 60893 TIP3 12209 TIP3 H2 HT 0.417000 1.00800 0 + 60894 TIP3 12210 TIP3 OH2 OT -0.834000 15.9994 0 + 60895 TIP3 12210 TIP3 H1 HT 0.417000 1.00800 0 + 60896 TIP3 12210 TIP3 H2 HT 0.417000 1.00800 0 + 60897 TIP3 12211 TIP3 OH2 OT -0.834000 15.9994 0 + 60898 TIP3 12211 TIP3 H1 HT 0.417000 1.00800 0 + 60899 TIP3 12211 TIP3 H2 HT 0.417000 1.00800 0 + 60900 TIP3 12212 TIP3 OH2 OT -0.834000 15.9994 0 + 60901 TIP3 12212 TIP3 H1 HT 0.417000 1.00800 0 + 60902 TIP3 12212 TIP3 H2 HT 0.417000 1.00800 0 + 60903 TIP3 12213 TIP3 OH2 OT -0.834000 15.9994 0 + 60904 TIP3 12213 TIP3 H1 HT 0.417000 1.00800 0 + 60905 TIP3 12213 TIP3 H2 HT 0.417000 1.00800 0 + 60906 TIP3 12214 TIP3 OH2 OT -0.834000 15.9994 0 + 60907 TIP3 12214 TIP3 H1 HT 0.417000 1.00800 0 + 60908 TIP3 12214 TIP3 H2 HT 0.417000 1.00800 0 + 60909 TIP3 12215 TIP3 OH2 OT -0.834000 15.9994 0 + 60910 TIP3 12215 TIP3 H1 HT 0.417000 1.00800 0 + 60911 TIP3 12215 TIP3 H2 HT 0.417000 1.00800 0 + 60912 TIP3 12216 TIP3 OH2 OT -0.834000 15.9994 0 + 60913 TIP3 12216 TIP3 H1 HT 0.417000 1.00800 0 + 60914 TIP3 12216 TIP3 H2 HT 0.417000 1.00800 0 + 60915 TIP3 12217 TIP3 OH2 OT -0.834000 15.9994 0 + 60916 TIP3 12217 TIP3 H1 HT 0.417000 1.00800 0 + 60917 TIP3 12217 TIP3 H2 HT 0.417000 1.00800 0 + 60918 TIP3 12218 TIP3 OH2 OT -0.834000 15.9994 0 + 60919 TIP3 12218 TIP3 H1 HT 0.417000 1.00800 0 + 60920 TIP3 12218 TIP3 H2 HT 0.417000 1.00800 0 + 60921 TIP3 12219 TIP3 OH2 OT -0.834000 15.9994 0 + 60922 TIP3 12219 TIP3 H1 HT 0.417000 1.00800 0 + 60923 TIP3 12219 TIP3 H2 HT 0.417000 1.00800 0 + 60924 TIP3 12220 TIP3 OH2 OT -0.834000 15.9994 0 + 60925 TIP3 12220 TIP3 H1 HT 0.417000 1.00800 0 + 60926 TIP3 12220 TIP3 H2 HT 0.417000 1.00800 0 + 60927 TIP3 12221 TIP3 OH2 OT -0.834000 15.9994 0 + 60928 TIP3 12221 TIP3 H1 HT 0.417000 1.00800 0 + 60929 TIP3 12221 TIP3 H2 HT 0.417000 1.00800 0 + 60930 TIP3 12222 TIP3 OH2 OT -0.834000 15.9994 0 + 60931 TIP3 12222 TIP3 H1 HT 0.417000 1.00800 0 + 60932 TIP3 12222 TIP3 H2 HT 0.417000 1.00800 0 + 60933 TIP3 12223 TIP3 OH2 OT -0.834000 15.9994 0 + 60934 TIP3 12223 TIP3 H1 HT 0.417000 1.00800 0 + 60935 TIP3 12223 TIP3 H2 HT 0.417000 1.00800 0 + 60936 TIP3 12224 TIP3 OH2 OT -0.834000 15.9994 0 + 60937 TIP3 12224 TIP3 H1 HT 0.417000 1.00800 0 + 60938 TIP3 12224 TIP3 H2 HT 0.417000 1.00800 0 + 60939 TIP3 12225 TIP3 OH2 OT -0.834000 15.9994 0 + 60940 TIP3 12225 TIP3 H1 HT 0.417000 1.00800 0 + 60941 TIP3 12225 TIP3 H2 HT 0.417000 1.00800 0 + 60942 TIP3 12226 TIP3 OH2 OT -0.834000 15.9994 0 + 60943 TIP3 12226 TIP3 H1 HT 0.417000 1.00800 0 + 60944 TIP3 12226 TIP3 H2 HT 0.417000 1.00800 0 + 60945 TIP3 12227 TIP3 OH2 OT -0.834000 15.9994 0 + 60946 TIP3 12227 TIP3 H1 HT 0.417000 1.00800 0 + 60947 TIP3 12227 TIP3 H2 HT 0.417000 1.00800 0 + 60948 TIP3 12228 TIP3 OH2 OT -0.834000 15.9994 0 + 60949 TIP3 12228 TIP3 H1 HT 0.417000 1.00800 0 + 60950 TIP3 12228 TIP3 H2 HT 0.417000 1.00800 0 + 60951 TIP3 12229 TIP3 OH2 OT -0.834000 15.9994 0 + 60952 TIP3 12229 TIP3 H1 HT 0.417000 1.00800 0 + 60953 TIP3 12229 TIP3 H2 HT 0.417000 1.00800 0 + 60954 TIP3 12230 TIP3 OH2 OT -0.834000 15.9994 0 + 60955 TIP3 12230 TIP3 H1 HT 0.417000 1.00800 0 + 60956 TIP3 12230 TIP3 H2 HT 0.417000 1.00800 0 + 60957 TIP3 12231 TIP3 OH2 OT -0.834000 15.9994 0 + 60958 TIP3 12231 TIP3 H1 HT 0.417000 1.00800 0 + 60959 TIP3 12231 TIP3 H2 HT 0.417000 1.00800 0 + 60960 TIP3 12232 TIP3 OH2 OT -0.834000 15.9994 0 + 60961 TIP3 12232 TIP3 H1 HT 0.417000 1.00800 0 + 60962 TIP3 12232 TIP3 H2 HT 0.417000 1.00800 0 + 60963 TIP3 12233 TIP3 OH2 OT -0.834000 15.9994 0 + 60964 TIP3 12233 TIP3 H1 HT 0.417000 1.00800 0 + 60965 TIP3 12233 TIP3 H2 HT 0.417000 1.00800 0 + 60966 TIP3 12234 TIP3 OH2 OT -0.834000 15.9994 0 + 60967 TIP3 12234 TIP3 H1 HT 0.417000 1.00800 0 + 60968 TIP3 12234 TIP3 H2 HT 0.417000 1.00800 0 + 60969 TIP3 12235 TIP3 OH2 OT -0.834000 15.9994 0 + 60970 TIP3 12235 TIP3 H1 HT 0.417000 1.00800 0 + 60971 TIP3 12235 TIP3 H2 HT 0.417000 1.00800 0 + 60972 TIP3 12236 TIP3 OH2 OT -0.834000 15.9994 0 + 60973 TIP3 12236 TIP3 H1 HT 0.417000 1.00800 0 + 60974 TIP3 12236 TIP3 H2 HT 0.417000 1.00800 0 + 60975 TIP3 12237 TIP3 OH2 OT -0.834000 15.9994 0 + 60976 TIP3 12237 TIP3 H1 HT 0.417000 1.00800 0 + 60977 TIP3 12237 TIP3 H2 HT 0.417000 1.00800 0 + 60978 TIP3 12238 TIP3 OH2 OT -0.834000 15.9994 0 + 60979 TIP3 12238 TIP3 H1 HT 0.417000 1.00800 0 + 60980 TIP3 12238 TIP3 H2 HT 0.417000 1.00800 0 + 60981 TIP3 12239 TIP3 OH2 OT -0.834000 15.9994 0 + 60982 TIP3 12239 TIP3 H1 HT 0.417000 1.00800 0 + 60983 TIP3 12239 TIP3 H2 HT 0.417000 1.00800 0 + 60984 TIP3 12240 TIP3 OH2 OT -0.834000 15.9994 0 + 60985 TIP3 12240 TIP3 H1 HT 0.417000 1.00800 0 + 60986 TIP3 12240 TIP3 H2 HT 0.417000 1.00800 0 + 60987 TIP3 12241 TIP3 OH2 OT -0.834000 15.9994 0 + 60988 TIP3 12241 TIP3 H1 HT 0.417000 1.00800 0 + 60989 TIP3 12241 TIP3 H2 HT 0.417000 1.00800 0 + 60990 TIP3 12242 TIP3 OH2 OT -0.834000 15.9994 0 + 60991 TIP3 12242 TIP3 H1 HT 0.417000 1.00800 0 + 60992 TIP3 12242 TIP3 H2 HT 0.417000 1.00800 0 + 60993 TIP3 12243 TIP3 OH2 OT -0.834000 15.9994 0 + 60994 TIP3 12243 TIP3 H1 HT 0.417000 1.00800 0 + 60995 TIP3 12243 TIP3 H2 HT 0.417000 1.00800 0 + 60996 TIP3 12244 TIP3 OH2 OT -0.834000 15.9994 0 + 60997 TIP3 12244 TIP3 H1 HT 0.417000 1.00800 0 + 60998 TIP3 12244 TIP3 H2 HT 0.417000 1.00800 0 + 60999 TIP3 12245 TIP3 OH2 OT -0.834000 15.9994 0 + 61000 TIP3 12245 TIP3 H1 HT 0.417000 1.00800 0 + 61001 TIP3 12245 TIP3 H2 HT 0.417000 1.00800 0 + 61002 TIP3 12246 TIP3 OH2 OT -0.834000 15.9994 0 + 61003 TIP3 12246 TIP3 H1 HT 0.417000 1.00800 0 + 61004 TIP3 12246 TIP3 H2 HT 0.417000 1.00800 0 + 61005 TIP3 12247 TIP3 OH2 OT -0.834000 15.9994 0 + 61006 TIP3 12247 TIP3 H1 HT 0.417000 1.00800 0 + 61007 TIP3 12247 TIP3 H2 HT 0.417000 1.00800 0 + 61008 TIP3 12248 TIP3 OH2 OT -0.834000 15.9994 0 + 61009 TIP3 12248 TIP3 H1 HT 0.417000 1.00800 0 + 61010 TIP3 12248 TIP3 H2 HT 0.417000 1.00800 0 + 61011 TIP3 12249 TIP3 OH2 OT -0.834000 15.9994 0 + 61012 TIP3 12249 TIP3 H1 HT 0.417000 1.00800 0 + 61013 TIP3 12249 TIP3 H2 HT 0.417000 1.00800 0 + 61014 TIP3 12250 TIP3 OH2 OT -0.834000 15.9994 0 + 61015 TIP3 12250 TIP3 H1 HT 0.417000 1.00800 0 + 61016 TIP3 12250 TIP3 H2 HT 0.417000 1.00800 0 + 61017 TIP3 12251 TIP3 OH2 OT -0.834000 15.9994 0 + 61018 TIP3 12251 TIP3 H1 HT 0.417000 1.00800 0 + 61019 TIP3 12251 TIP3 H2 HT 0.417000 1.00800 0 + 61020 TIP3 12252 TIP3 OH2 OT -0.834000 15.9994 0 + 61021 TIP3 12252 TIP3 H1 HT 0.417000 1.00800 0 + 61022 TIP3 12252 TIP3 H2 HT 0.417000 1.00800 0 + 61023 TIP3 12253 TIP3 OH2 OT -0.834000 15.9994 0 + 61024 TIP3 12253 TIP3 H1 HT 0.417000 1.00800 0 + 61025 TIP3 12253 TIP3 H2 HT 0.417000 1.00800 0 + 61026 TIP3 12254 TIP3 OH2 OT -0.834000 15.9994 0 + 61027 TIP3 12254 TIP3 H1 HT 0.417000 1.00800 0 + 61028 TIP3 12254 TIP3 H2 HT 0.417000 1.00800 0 + 61029 TIP3 12255 TIP3 OH2 OT -0.834000 15.9994 0 + 61030 TIP3 12255 TIP3 H1 HT 0.417000 1.00800 0 + 61031 TIP3 12255 TIP3 H2 HT 0.417000 1.00800 0 + 61032 TIP3 12256 TIP3 OH2 OT -0.834000 15.9994 0 + 61033 TIP3 12256 TIP3 H1 HT 0.417000 1.00800 0 + 61034 TIP3 12256 TIP3 H2 HT 0.417000 1.00800 0 + 61035 TIP3 12257 TIP3 OH2 OT -0.834000 15.9994 0 + 61036 TIP3 12257 TIP3 H1 HT 0.417000 1.00800 0 + 61037 TIP3 12257 TIP3 H2 HT 0.417000 1.00800 0 + 61038 TIP3 12258 TIP3 OH2 OT -0.834000 15.9994 0 + 61039 TIP3 12258 TIP3 H1 HT 0.417000 1.00800 0 + 61040 TIP3 12258 TIP3 H2 HT 0.417000 1.00800 0 + 61041 TIP3 12259 TIP3 OH2 OT -0.834000 15.9994 0 + 61042 TIP3 12259 TIP3 H1 HT 0.417000 1.00800 0 + 61043 TIP3 12259 TIP3 H2 HT 0.417000 1.00800 0 + 61044 TIP3 12260 TIP3 OH2 OT -0.834000 15.9994 0 + 61045 TIP3 12260 TIP3 H1 HT 0.417000 1.00800 0 + 61046 TIP3 12260 TIP3 H2 HT 0.417000 1.00800 0 + 61047 TIP3 12261 TIP3 OH2 OT -0.834000 15.9994 0 + 61048 TIP3 12261 TIP3 H1 HT 0.417000 1.00800 0 + 61049 TIP3 12261 TIP3 H2 HT 0.417000 1.00800 0 + 61050 TIP3 12262 TIP3 OH2 OT -0.834000 15.9994 0 + 61051 TIP3 12262 TIP3 H1 HT 0.417000 1.00800 0 + 61052 TIP3 12262 TIP3 H2 HT 0.417000 1.00800 0 + 61053 TIP3 12263 TIP3 OH2 OT -0.834000 15.9994 0 + 61054 TIP3 12263 TIP3 H1 HT 0.417000 1.00800 0 + 61055 TIP3 12263 TIP3 H2 HT 0.417000 1.00800 0 + 61056 TIP3 12264 TIP3 OH2 OT -0.834000 15.9994 0 + 61057 TIP3 12264 TIP3 H1 HT 0.417000 1.00800 0 + 61058 TIP3 12264 TIP3 H2 HT 0.417000 1.00800 0 + 61059 TIP3 12265 TIP3 OH2 OT -0.834000 15.9994 0 + 61060 TIP3 12265 TIP3 H1 HT 0.417000 1.00800 0 + 61061 TIP3 12265 TIP3 H2 HT 0.417000 1.00800 0 + 61062 TIP3 12266 TIP3 OH2 OT -0.834000 15.9994 0 + 61063 TIP3 12266 TIP3 H1 HT 0.417000 1.00800 0 + 61064 TIP3 12266 TIP3 H2 HT 0.417000 1.00800 0 + 61065 TIP3 12267 TIP3 OH2 OT -0.834000 15.9994 0 + 61066 TIP3 12267 TIP3 H1 HT 0.417000 1.00800 0 + 61067 TIP3 12267 TIP3 H2 HT 0.417000 1.00800 0 + 61068 TIP3 12268 TIP3 OH2 OT -0.834000 15.9994 0 + 61069 TIP3 12268 TIP3 H1 HT 0.417000 1.00800 0 + 61070 TIP3 12268 TIP3 H2 HT 0.417000 1.00800 0 + 61071 TIP3 12269 TIP3 OH2 OT -0.834000 15.9994 0 + 61072 TIP3 12269 TIP3 H1 HT 0.417000 1.00800 0 + 61073 TIP3 12269 TIP3 H2 HT 0.417000 1.00800 0 + 61074 TIP3 12270 TIP3 OH2 OT -0.834000 15.9994 0 + 61075 TIP3 12270 TIP3 H1 HT 0.417000 1.00800 0 + 61076 TIP3 12270 TIP3 H2 HT 0.417000 1.00800 0 + 61077 TIP3 12271 TIP3 OH2 OT -0.834000 15.9994 0 + 61078 TIP3 12271 TIP3 H1 HT 0.417000 1.00800 0 + 61079 TIP3 12271 TIP3 H2 HT 0.417000 1.00800 0 + 61080 TIP3 12272 TIP3 OH2 OT -0.834000 15.9994 0 + 61081 TIP3 12272 TIP3 H1 HT 0.417000 1.00800 0 + 61082 TIP3 12272 TIP3 H2 HT 0.417000 1.00800 0 + 61083 TIP3 12273 TIP3 OH2 OT -0.834000 15.9994 0 + 61084 TIP3 12273 TIP3 H1 HT 0.417000 1.00800 0 + 61085 TIP3 12273 TIP3 H2 HT 0.417000 1.00800 0 + 61086 TIP3 12274 TIP3 OH2 OT -0.834000 15.9994 0 + 61087 TIP3 12274 TIP3 H1 HT 0.417000 1.00800 0 + 61088 TIP3 12274 TIP3 H2 HT 0.417000 1.00800 0 + 61089 TIP3 12275 TIP3 OH2 OT -0.834000 15.9994 0 + 61090 TIP3 12275 TIP3 H1 HT 0.417000 1.00800 0 + 61091 TIP3 12275 TIP3 H2 HT 0.417000 1.00800 0 + 61092 TIP3 12276 TIP3 OH2 OT -0.834000 15.9994 0 + 61093 TIP3 12276 TIP3 H1 HT 0.417000 1.00800 0 + 61094 TIP3 12276 TIP3 H2 HT 0.417000 1.00800 0 + 61095 TIP3 12277 TIP3 OH2 OT -0.834000 15.9994 0 + 61096 TIP3 12277 TIP3 H1 HT 0.417000 1.00800 0 + 61097 TIP3 12277 TIP3 H2 HT 0.417000 1.00800 0 + 61098 TIP3 12278 TIP3 OH2 OT -0.834000 15.9994 0 + 61099 TIP3 12278 TIP3 H1 HT 0.417000 1.00800 0 + 61100 TIP3 12278 TIP3 H2 HT 0.417000 1.00800 0 + 61101 TIP3 12279 TIP3 OH2 OT -0.834000 15.9994 0 + 61102 TIP3 12279 TIP3 H1 HT 0.417000 1.00800 0 + 61103 TIP3 12279 TIP3 H2 HT 0.417000 1.00800 0 + 61104 TIP3 12280 TIP3 OH2 OT -0.834000 15.9994 0 + 61105 TIP3 12280 TIP3 H1 HT 0.417000 1.00800 0 + 61106 TIP3 12280 TIP3 H2 HT 0.417000 1.00800 0 + 61107 TIP3 12281 TIP3 OH2 OT -0.834000 15.9994 0 + 61108 TIP3 12281 TIP3 H1 HT 0.417000 1.00800 0 + 61109 TIP3 12281 TIP3 H2 HT 0.417000 1.00800 0 + 61110 TIP3 12282 TIP3 OH2 OT -0.834000 15.9994 0 + 61111 TIP3 12282 TIP3 H1 HT 0.417000 1.00800 0 + 61112 TIP3 12282 TIP3 H2 HT 0.417000 1.00800 0 + 61113 TIP3 12283 TIP3 OH2 OT -0.834000 15.9994 0 + 61114 TIP3 12283 TIP3 H1 HT 0.417000 1.00800 0 + 61115 TIP3 12283 TIP3 H2 HT 0.417000 1.00800 0 + 61116 TIP3 12284 TIP3 OH2 OT -0.834000 15.9994 0 + 61117 TIP3 12284 TIP3 H1 HT 0.417000 1.00800 0 + 61118 TIP3 12284 TIP3 H2 HT 0.417000 1.00800 0 + 61119 TIP3 12285 TIP3 OH2 OT -0.834000 15.9994 0 + 61120 TIP3 12285 TIP3 H1 HT 0.417000 1.00800 0 + 61121 TIP3 12285 TIP3 H2 HT 0.417000 1.00800 0 + 61122 TIP3 12286 TIP3 OH2 OT -0.834000 15.9994 0 + 61123 TIP3 12286 TIP3 H1 HT 0.417000 1.00800 0 + 61124 TIP3 12286 TIP3 H2 HT 0.417000 1.00800 0 + 61125 TIP3 12287 TIP3 OH2 OT -0.834000 15.9994 0 + 61126 TIP3 12287 TIP3 H1 HT 0.417000 1.00800 0 + 61127 TIP3 12287 TIP3 H2 HT 0.417000 1.00800 0 + 61128 TIP3 12288 TIP3 OH2 OT -0.834000 15.9994 0 + 61129 TIP3 12288 TIP3 H1 HT 0.417000 1.00800 0 + 61130 TIP3 12288 TIP3 H2 HT 0.417000 1.00800 0 + 61131 TIP3 12289 TIP3 OH2 OT -0.834000 15.9994 0 + 61132 TIP3 12289 TIP3 H1 HT 0.417000 1.00800 0 + 61133 TIP3 12289 TIP3 H2 HT 0.417000 1.00800 0 + 61134 TIP3 12290 TIP3 OH2 OT -0.834000 15.9994 0 + 61135 TIP3 12290 TIP3 H1 HT 0.417000 1.00800 0 + 61136 TIP3 12290 TIP3 H2 HT 0.417000 1.00800 0 + 61137 TIP3 12291 TIP3 OH2 OT -0.834000 15.9994 0 + 61138 TIP3 12291 TIP3 H1 HT 0.417000 1.00800 0 + 61139 TIP3 12291 TIP3 H2 HT 0.417000 1.00800 0 + 61140 TIP3 12292 TIP3 OH2 OT -0.834000 15.9994 0 + 61141 TIP3 12292 TIP3 H1 HT 0.417000 1.00800 0 + 61142 TIP3 12292 TIP3 H2 HT 0.417000 1.00800 0 + 61143 TIP3 12293 TIP3 OH2 OT -0.834000 15.9994 0 + 61144 TIP3 12293 TIP3 H1 HT 0.417000 1.00800 0 + 61145 TIP3 12293 TIP3 H2 HT 0.417000 1.00800 0 + 61146 TIP3 12294 TIP3 OH2 OT -0.834000 15.9994 0 + 61147 TIP3 12294 TIP3 H1 HT 0.417000 1.00800 0 + 61148 TIP3 12294 TIP3 H2 HT 0.417000 1.00800 0 + 61149 TIP3 12295 TIP3 OH2 OT -0.834000 15.9994 0 + 61150 TIP3 12295 TIP3 H1 HT 0.417000 1.00800 0 + 61151 TIP3 12295 TIP3 H2 HT 0.417000 1.00800 0 + 61152 TIP3 12296 TIP3 OH2 OT -0.834000 15.9994 0 + 61153 TIP3 12296 TIP3 H1 HT 0.417000 1.00800 0 + 61154 TIP3 12296 TIP3 H2 HT 0.417000 1.00800 0 + 61155 TIP3 12297 TIP3 OH2 OT -0.834000 15.9994 0 + 61156 TIP3 12297 TIP3 H1 HT 0.417000 1.00800 0 + 61157 TIP3 12297 TIP3 H2 HT 0.417000 1.00800 0 + 61158 TIP3 12298 TIP3 OH2 OT -0.834000 15.9994 0 + 61159 TIP3 12298 TIP3 H1 HT 0.417000 1.00800 0 + 61160 TIP3 12298 TIP3 H2 HT 0.417000 1.00800 0 + 61161 TIP3 12299 TIP3 OH2 OT -0.834000 15.9994 0 + 61162 TIP3 12299 TIP3 H1 HT 0.417000 1.00800 0 + 61163 TIP3 12299 TIP3 H2 HT 0.417000 1.00800 0 + 61164 TIP3 12300 TIP3 OH2 OT -0.834000 15.9994 0 + 61165 TIP3 12300 TIP3 H1 HT 0.417000 1.00800 0 + 61166 TIP3 12300 TIP3 H2 HT 0.417000 1.00800 0 + 61167 TIP3 12301 TIP3 OH2 OT -0.834000 15.9994 0 + 61168 TIP3 12301 TIP3 H1 HT 0.417000 1.00800 0 + 61169 TIP3 12301 TIP3 H2 HT 0.417000 1.00800 0 + 61170 TIP3 12302 TIP3 OH2 OT -0.834000 15.9994 0 + 61171 TIP3 12302 TIP3 H1 HT 0.417000 1.00800 0 + 61172 TIP3 12302 TIP3 H2 HT 0.417000 1.00800 0 + 61173 TIP3 12303 TIP3 OH2 OT -0.834000 15.9994 0 + 61174 TIP3 12303 TIP3 H1 HT 0.417000 1.00800 0 + 61175 TIP3 12303 TIP3 H2 HT 0.417000 1.00800 0 + 61176 TIP3 12304 TIP3 OH2 OT -0.834000 15.9994 0 + 61177 TIP3 12304 TIP3 H1 HT 0.417000 1.00800 0 + 61178 TIP3 12304 TIP3 H2 HT 0.417000 1.00800 0 + 61179 TIP3 12305 TIP3 OH2 OT -0.834000 15.9994 0 + 61180 TIP3 12305 TIP3 H1 HT 0.417000 1.00800 0 + 61181 TIP3 12305 TIP3 H2 HT 0.417000 1.00800 0 + 61182 TIP3 12306 TIP3 OH2 OT -0.834000 15.9994 0 + 61183 TIP3 12306 TIP3 H1 HT 0.417000 1.00800 0 + 61184 TIP3 12306 TIP3 H2 HT 0.417000 1.00800 0 + 61185 TIP3 12307 TIP3 OH2 OT -0.834000 15.9994 0 + 61186 TIP3 12307 TIP3 H1 HT 0.417000 1.00800 0 + 61187 TIP3 12307 TIP3 H2 HT 0.417000 1.00800 0 + 61188 TIP3 12308 TIP3 OH2 OT -0.834000 15.9994 0 + 61189 TIP3 12308 TIP3 H1 HT 0.417000 1.00800 0 + 61190 TIP3 12308 TIP3 H2 HT 0.417000 1.00800 0 + 61191 TIP3 12309 TIP3 OH2 OT -0.834000 15.9994 0 + 61192 TIP3 12309 TIP3 H1 HT 0.417000 1.00800 0 + 61193 TIP3 12309 TIP3 H2 HT 0.417000 1.00800 0 + 61194 TIP3 12310 TIP3 OH2 OT -0.834000 15.9994 0 + 61195 TIP3 12310 TIP3 H1 HT 0.417000 1.00800 0 + 61196 TIP3 12310 TIP3 H2 HT 0.417000 1.00800 0 + 61197 TIP3 12311 TIP3 OH2 OT -0.834000 15.9994 0 + 61198 TIP3 12311 TIP3 H1 HT 0.417000 1.00800 0 + 61199 TIP3 12311 TIP3 H2 HT 0.417000 1.00800 0 + 61200 TIP3 12312 TIP3 OH2 OT -0.834000 15.9994 0 + 61201 TIP3 12312 TIP3 H1 HT 0.417000 1.00800 0 + 61202 TIP3 12312 TIP3 H2 HT 0.417000 1.00800 0 + 61203 TIP3 12313 TIP3 OH2 OT -0.834000 15.9994 0 + 61204 TIP3 12313 TIP3 H1 HT 0.417000 1.00800 0 + 61205 TIP3 12313 TIP3 H2 HT 0.417000 1.00800 0 + 61206 TIP3 12314 TIP3 OH2 OT -0.834000 15.9994 0 + 61207 TIP3 12314 TIP3 H1 HT 0.417000 1.00800 0 + 61208 TIP3 12314 TIP3 H2 HT 0.417000 1.00800 0 + 61209 TIP3 12315 TIP3 OH2 OT -0.834000 15.9994 0 + 61210 TIP3 12315 TIP3 H1 HT 0.417000 1.00800 0 + 61211 TIP3 12315 TIP3 H2 HT 0.417000 1.00800 0 + 61212 TIP3 12316 TIP3 OH2 OT -0.834000 15.9994 0 + 61213 TIP3 12316 TIP3 H1 HT 0.417000 1.00800 0 + 61214 TIP3 12316 TIP3 H2 HT 0.417000 1.00800 0 + 61215 TIP3 12317 TIP3 OH2 OT -0.834000 15.9994 0 + 61216 TIP3 12317 TIP3 H1 HT 0.417000 1.00800 0 + 61217 TIP3 12317 TIP3 H2 HT 0.417000 1.00800 0 + 61218 TIP3 12318 TIP3 OH2 OT -0.834000 15.9994 0 + 61219 TIP3 12318 TIP3 H1 HT 0.417000 1.00800 0 + 61220 TIP3 12318 TIP3 H2 HT 0.417000 1.00800 0 + 61221 TIP3 12319 TIP3 OH2 OT -0.834000 15.9994 0 + 61222 TIP3 12319 TIP3 H1 HT 0.417000 1.00800 0 + 61223 TIP3 12319 TIP3 H2 HT 0.417000 1.00800 0 + 61224 TIP3 12320 TIP3 OH2 OT -0.834000 15.9994 0 + 61225 TIP3 12320 TIP3 H1 HT 0.417000 1.00800 0 + 61226 TIP3 12320 TIP3 H2 HT 0.417000 1.00800 0 + 61227 TIP3 12321 TIP3 OH2 OT -0.834000 15.9994 0 + 61228 TIP3 12321 TIP3 H1 HT 0.417000 1.00800 0 + 61229 TIP3 12321 TIP3 H2 HT 0.417000 1.00800 0 + 61230 TIP3 12322 TIP3 OH2 OT -0.834000 15.9994 0 + 61231 TIP3 12322 TIP3 H1 HT 0.417000 1.00800 0 + 61232 TIP3 12322 TIP3 H2 HT 0.417000 1.00800 0 + 61233 TIP3 12323 TIP3 OH2 OT -0.834000 15.9994 0 + 61234 TIP3 12323 TIP3 H1 HT 0.417000 1.00800 0 + 61235 TIP3 12323 TIP3 H2 HT 0.417000 1.00800 0 + 61236 TIP3 12324 TIP3 OH2 OT -0.834000 15.9994 0 + 61237 TIP3 12324 TIP3 H1 HT 0.417000 1.00800 0 + 61238 TIP3 12324 TIP3 H2 HT 0.417000 1.00800 0 + 61239 TIP3 12325 TIP3 OH2 OT -0.834000 15.9994 0 + 61240 TIP3 12325 TIP3 H1 HT 0.417000 1.00800 0 + 61241 TIP3 12325 TIP3 H2 HT 0.417000 1.00800 0 + 61242 TIP3 12326 TIP3 OH2 OT -0.834000 15.9994 0 + 61243 TIP3 12326 TIP3 H1 HT 0.417000 1.00800 0 + 61244 TIP3 12326 TIP3 H2 HT 0.417000 1.00800 0 + 61245 TIP3 12327 TIP3 OH2 OT -0.834000 15.9994 0 + 61246 TIP3 12327 TIP3 H1 HT 0.417000 1.00800 0 + 61247 TIP3 12327 TIP3 H2 HT 0.417000 1.00800 0 + 61248 TIP3 12328 TIP3 OH2 OT -0.834000 15.9994 0 + 61249 TIP3 12328 TIP3 H1 HT 0.417000 1.00800 0 + 61250 TIP3 12328 TIP3 H2 HT 0.417000 1.00800 0 + 61251 TIP3 12329 TIP3 OH2 OT -0.834000 15.9994 0 + 61252 TIP3 12329 TIP3 H1 HT 0.417000 1.00800 0 + 61253 TIP3 12329 TIP3 H2 HT 0.417000 1.00800 0 + 61254 TIP3 12330 TIP3 OH2 OT -0.834000 15.9994 0 + 61255 TIP3 12330 TIP3 H1 HT 0.417000 1.00800 0 + 61256 TIP3 12330 TIP3 H2 HT 0.417000 1.00800 0 + 61257 TIP3 12331 TIP3 OH2 OT -0.834000 15.9994 0 + 61258 TIP3 12331 TIP3 H1 HT 0.417000 1.00800 0 + 61259 TIP3 12331 TIP3 H2 HT 0.417000 1.00800 0 + 61260 TIP3 12332 TIP3 OH2 OT -0.834000 15.9994 0 + 61261 TIP3 12332 TIP3 H1 HT 0.417000 1.00800 0 + 61262 TIP3 12332 TIP3 H2 HT 0.417000 1.00800 0 + 61263 TIP3 12333 TIP3 OH2 OT -0.834000 15.9994 0 + 61264 TIP3 12333 TIP3 H1 HT 0.417000 1.00800 0 + 61265 TIP3 12333 TIP3 H2 HT 0.417000 1.00800 0 + 61266 TIP3 12334 TIP3 OH2 OT -0.834000 15.9994 0 + 61267 TIP3 12334 TIP3 H1 HT 0.417000 1.00800 0 + 61268 TIP3 12334 TIP3 H2 HT 0.417000 1.00800 0 + 61269 TIP3 12335 TIP3 OH2 OT -0.834000 15.9994 0 + 61270 TIP3 12335 TIP3 H1 HT 0.417000 1.00800 0 + 61271 TIP3 12335 TIP3 H2 HT 0.417000 1.00800 0 + 61272 TIP3 12336 TIP3 OH2 OT -0.834000 15.9994 0 + 61273 TIP3 12336 TIP3 H1 HT 0.417000 1.00800 0 + 61274 TIP3 12336 TIP3 H2 HT 0.417000 1.00800 0 + 61275 TIP3 12337 TIP3 OH2 OT -0.834000 15.9994 0 + 61276 TIP3 12337 TIP3 H1 HT 0.417000 1.00800 0 + 61277 TIP3 12337 TIP3 H2 HT 0.417000 1.00800 0 + 61278 TIP3 12338 TIP3 OH2 OT -0.834000 15.9994 0 + 61279 TIP3 12338 TIP3 H1 HT 0.417000 1.00800 0 + 61280 TIP3 12338 TIP3 H2 HT 0.417000 1.00800 0 + 61281 TIP3 12339 TIP3 OH2 OT -0.834000 15.9994 0 + 61282 TIP3 12339 TIP3 H1 HT 0.417000 1.00800 0 + 61283 TIP3 12339 TIP3 H2 HT 0.417000 1.00800 0 + 61284 TIP3 12340 TIP3 OH2 OT -0.834000 15.9994 0 + 61285 TIP3 12340 TIP3 H1 HT 0.417000 1.00800 0 + 61286 TIP3 12340 TIP3 H2 HT 0.417000 1.00800 0 + 61287 TIP3 12341 TIP3 OH2 OT -0.834000 15.9994 0 + 61288 TIP3 12341 TIP3 H1 HT 0.417000 1.00800 0 + 61289 TIP3 12341 TIP3 H2 HT 0.417000 1.00800 0 + 61290 TIP3 12342 TIP3 OH2 OT -0.834000 15.9994 0 + 61291 TIP3 12342 TIP3 H1 HT 0.417000 1.00800 0 + 61292 TIP3 12342 TIP3 H2 HT 0.417000 1.00800 0 + 61293 TIP3 12343 TIP3 OH2 OT -0.834000 15.9994 0 + 61294 TIP3 12343 TIP3 H1 HT 0.417000 1.00800 0 + 61295 TIP3 12343 TIP3 H2 HT 0.417000 1.00800 0 + 61296 TIP3 12344 TIP3 OH2 OT -0.834000 15.9994 0 + 61297 TIP3 12344 TIP3 H1 HT 0.417000 1.00800 0 + 61298 TIP3 12344 TIP3 H2 HT 0.417000 1.00800 0 + 61299 TIP3 12345 TIP3 OH2 OT -0.834000 15.9994 0 + 61300 TIP3 12345 TIP3 H1 HT 0.417000 1.00800 0 + 61301 TIP3 12345 TIP3 H2 HT 0.417000 1.00800 0 + 61302 TIP3 12346 TIP3 OH2 OT -0.834000 15.9994 0 + 61303 TIP3 12346 TIP3 H1 HT 0.417000 1.00800 0 + 61304 TIP3 12346 TIP3 H2 HT 0.417000 1.00800 0 + 61305 TIP3 12347 TIP3 OH2 OT -0.834000 15.9994 0 + 61306 TIP3 12347 TIP3 H1 HT 0.417000 1.00800 0 + 61307 TIP3 12347 TIP3 H2 HT 0.417000 1.00800 0 + 61308 TIP3 12348 TIP3 OH2 OT -0.834000 15.9994 0 + 61309 TIP3 12348 TIP3 H1 HT 0.417000 1.00800 0 + 61310 TIP3 12348 TIP3 H2 HT 0.417000 1.00800 0 + 61311 TIP3 12349 TIP3 OH2 OT -0.834000 15.9994 0 + 61312 TIP3 12349 TIP3 H1 HT 0.417000 1.00800 0 + 61313 TIP3 12349 TIP3 H2 HT 0.417000 1.00800 0 + 61314 TIP3 12350 TIP3 OH2 OT -0.834000 15.9994 0 + 61315 TIP3 12350 TIP3 H1 HT 0.417000 1.00800 0 + 61316 TIP3 12350 TIP3 H2 HT 0.417000 1.00800 0 + 61317 TIP3 12351 TIP3 OH2 OT -0.834000 15.9994 0 + 61318 TIP3 12351 TIP3 H1 HT 0.417000 1.00800 0 + 61319 TIP3 12351 TIP3 H2 HT 0.417000 1.00800 0 + 61320 TIP3 12352 TIP3 OH2 OT -0.834000 15.9994 0 + 61321 TIP3 12352 TIP3 H1 HT 0.417000 1.00800 0 + 61322 TIP3 12352 TIP3 H2 HT 0.417000 1.00800 0 + 61323 TIP3 12353 TIP3 OH2 OT -0.834000 15.9994 0 + 61324 TIP3 12353 TIP3 H1 HT 0.417000 1.00800 0 + 61325 TIP3 12353 TIP3 H2 HT 0.417000 1.00800 0 + 61326 TIP3 12354 TIP3 OH2 OT -0.834000 15.9994 0 + 61327 TIP3 12354 TIP3 H1 HT 0.417000 1.00800 0 + 61328 TIP3 12354 TIP3 H2 HT 0.417000 1.00800 0 + 61329 TIP3 12355 TIP3 OH2 OT -0.834000 15.9994 0 + 61330 TIP3 12355 TIP3 H1 HT 0.417000 1.00800 0 + 61331 TIP3 12355 TIP3 H2 HT 0.417000 1.00800 0 + 61332 TIP3 12356 TIP3 OH2 OT -0.834000 15.9994 0 + 61333 TIP3 12356 TIP3 H1 HT 0.417000 1.00800 0 + 61334 TIP3 12356 TIP3 H2 HT 0.417000 1.00800 0 + 61335 TIP3 12357 TIP3 OH2 OT -0.834000 15.9994 0 + 61336 TIP3 12357 TIP3 H1 HT 0.417000 1.00800 0 + 61337 TIP3 12357 TIP3 H2 HT 0.417000 1.00800 0 + 61338 TIP3 12358 TIP3 OH2 OT -0.834000 15.9994 0 + 61339 TIP3 12358 TIP3 H1 HT 0.417000 1.00800 0 + 61340 TIP3 12358 TIP3 H2 HT 0.417000 1.00800 0 + 61341 TIP3 12359 TIP3 OH2 OT -0.834000 15.9994 0 + 61342 TIP3 12359 TIP3 H1 HT 0.417000 1.00800 0 + 61343 TIP3 12359 TIP3 H2 HT 0.417000 1.00800 0 + 61344 TIP3 12360 TIP3 OH2 OT -0.834000 15.9994 0 + 61345 TIP3 12360 TIP3 H1 HT 0.417000 1.00800 0 + 61346 TIP3 12360 TIP3 H2 HT 0.417000 1.00800 0 + 61347 TIP3 12361 TIP3 OH2 OT -0.834000 15.9994 0 + 61348 TIP3 12361 TIP3 H1 HT 0.417000 1.00800 0 + 61349 TIP3 12361 TIP3 H2 HT 0.417000 1.00800 0 + 61350 TIP3 12362 TIP3 OH2 OT -0.834000 15.9994 0 + 61351 TIP3 12362 TIP3 H1 HT 0.417000 1.00800 0 + 61352 TIP3 12362 TIP3 H2 HT 0.417000 1.00800 0 + 61353 TIP3 12363 TIP3 OH2 OT -0.834000 15.9994 0 + 61354 TIP3 12363 TIP3 H1 HT 0.417000 1.00800 0 + 61355 TIP3 12363 TIP3 H2 HT 0.417000 1.00800 0 + 61356 TIP3 12364 TIP3 OH2 OT -0.834000 15.9994 0 + 61357 TIP3 12364 TIP3 H1 HT 0.417000 1.00800 0 + 61358 TIP3 12364 TIP3 H2 HT 0.417000 1.00800 0 + 61359 TIP3 12365 TIP3 OH2 OT -0.834000 15.9994 0 + 61360 TIP3 12365 TIP3 H1 HT 0.417000 1.00800 0 + 61361 TIP3 12365 TIP3 H2 HT 0.417000 1.00800 0 + 61362 TIP3 12366 TIP3 OH2 OT -0.834000 15.9994 0 + 61363 TIP3 12366 TIP3 H1 HT 0.417000 1.00800 0 + 61364 TIP3 12366 TIP3 H2 HT 0.417000 1.00800 0 + 61365 TIP3 12367 TIP3 OH2 OT -0.834000 15.9994 0 + 61366 TIP3 12367 TIP3 H1 HT 0.417000 1.00800 0 + 61367 TIP3 12367 TIP3 H2 HT 0.417000 1.00800 0 + 61368 TIP3 12368 TIP3 OH2 OT -0.834000 15.9994 0 + 61369 TIP3 12368 TIP3 H1 HT 0.417000 1.00800 0 + 61370 TIP3 12368 TIP3 H2 HT 0.417000 1.00800 0 + 61371 TIP3 12369 TIP3 OH2 OT -0.834000 15.9994 0 + 61372 TIP3 12369 TIP3 H1 HT 0.417000 1.00800 0 + 61373 TIP3 12369 TIP3 H2 HT 0.417000 1.00800 0 + 61374 TIP3 12370 TIP3 OH2 OT -0.834000 15.9994 0 + 61375 TIP3 12370 TIP3 H1 HT 0.417000 1.00800 0 + 61376 TIP3 12370 TIP3 H2 HT 0.417000 1.00800 0 + 61377 TIP3 12371 TIP3 OH2 OT -0.834000 15.9994 0 + 61378 TIP3 12371 TIP3 H1 HT 0.417000 1.00800 0 + 61379 TIP3 12371 TIP3 H2 HT 0.417000 1.00800 0 + 61380 TIP3 12372 TIP3 OH2 OT -0.834000 15.9994 0 + 61381 TIP3 12372 TIP3 H1 HT 0.417000 1.00800 0 + 61382 TIP3 12372 TIP3 H2 HT 0.417000 1.00800 0 + 61383 TIP3 12373 TIP3 OH2 OT -0.834000 15.9994 0 + 61384 TIP3 12373 TIP3 H1 HT 0.417000 1.00800 0 + 61385 TIP3 12373 TIP3 H2 HT 0.417000 1.00800 0 + 61386 TIP3 12374 TIP3 OH2 OT -0.834000 15.9994 0 + 61387 TIP3 12374 TIP3 H1 HT 0.417000 1.00800 0 + 61388 TIP3 12374 TIP3 H2 HT 0.417000 1.00800 0 + 61389 TIP3 12375 TIP3 OH2 OT -0.834000 15.9994 0 + 61390 TIP3 12375 TIP3 H1 HT 0.417000 1.00800 0 + 61391 TIP3 12375 TIP3 H2 HT 0.417000 1.00800 0 + 61392 TIP3 12376 TIP3 OH2 OT -0.834000 15.9994 0 + 61393 TIP3 12376 TIP3 H1 HT 0.417000 1.00800 0 + 61394 TIP3 12376 TIP3 H2 HT 0.417000 1.00800 0 + 61395 TIP3 12377 TIP3 OH2 OT -0.834000 15.9994 0 + 61396 TIP3 12377 TIP3 H1 HT 0.417000 1.00800 0 + 61397 TIP3 12377 TIP3 H2 HT 0.417000 1.00800 0 + 61398 TIP3 12378 TIP3 OH2 OT -0.834000 15.9994 0 + 61399 TIP3 12378 TIP3 H1 HT 0.417000 1.00800 0 + 61400 TIP3 12378 TIP3 H2 HT 0.417000 1.00800 0 + 61401 TIP3 12379 TIP3 OH2 OT -0.834000 15.9994 0 + 61402 TIP3 12379 TIP3 H1 HT 0.417000 1.00800 0 + 61403 TIP3 12379 TIP3 H2 HT 0.417000 1.00800 0 + 61404 TIP3 12380 TIP3 OH2 OT -0.834000 15.9994 0 + 61405 TIP3 12380 TIP3 H1 HT 0.417000 1.00800 0 + 61406 TIP3 12380 TIP3 H2 HT 0.417000 1.00800 0 + 61407 TIP3 12381 TIP3 OH2 OT -0.834000 15.9994 0 + 61408 TIP3 12381 TIP3 H1 HT 0.417000 1.00800 0 + 61409 TIP3 12381 TIP3 H2 HT 0.417000 1.00800 0 + 61410 TIP3 12382 TIP3 OH2 OT -0.834000 15.9994 0 + 61411 TIP3 12382 TIP3 H1 HT 0.417000 1.00800 0 + 61412 TIP3 12382 TIP3 H2 HT 0.417000 1.00800 0 + 61413 TIP3 12383 TIP3 OH2 OT -0.834000 15.9994 0 + 61414 TIP3 12383 TIP3 H1 HT 0.417000 1.00800 0 + 61415 TIP3 12383 TIP3 H2 HT 0.417000 1.00800 0 + 61416 TIP3 12384 TIP3 OH2 OT -0.834000 15.9994 0 + 61417 TIP3 12384 TIP3 H1 HT 0.417000 1.00800 0 + 61418 TIP3 12384 TIP3 H2 HT 0.417000 1.00800 0 + 61419 TIP3 12385 TIP3 OH2 OT -0.834000 15.9994 0 + 61420 TIP3 12385 TIP3 H1 HT 0.417000 1.00800 0 + 61421 TIP3 12385 TIP3 H2 HT 0.417000 1.00800 0 + 61422 TIP3 12386 TIP3 OH2 OT -0.834000 15.9994 0 + 61423 TIP3 12386 TIP3 H1 HT 0.417000 1.00800 0 + 61424 TIP3 12386 TIP3 H2 HT 0.417000 1.00800 0 + 61425 TIP3 12387 TIP3 OH2 OT -0.834000 15.9994 0 + 61426 TIP3 12387 TIP3 H1 HT 0.417000 1.00800 0 + 61427 TIP3 12387 TIP3 H2 HT 0.417000 1.00800 0 + 61428 TIP3 12388 TIP3 OH2 OT -0.834000 15.9994 0 + 61429 TIP3 12388 TIP3 H1 HT 0.417000 1.00800 0 + 61430 TIP3 12388 TIP3 H2 HT 0.417000 1.00800 0 + 61431 TIP3 12389 TIP3 OH2 OT -0.834000 15.9994 0 + 61432 TIP3 12389 TIP3 H1 HT 0.417000 1.00800 0 + 61433 TIP3 12389 TIP3 H2 HT 0.417000 1.00800 0 + 61434 TIP3 12390 TIP3 OH2 OT -0.834000 15.9994 0 + 61435 TIP3 12390 TIP3 H1 HT 0.417000 1.00800 0 + 61436 TIP3 12390 TIP3 H2 HT 0.417000 1.00800 0 + 61437 TIP3 12391 TIP3 OH2 OT -0.834000 15.9994 0 + 61438 TIP3 12391 TIP3 H1 HT 0.417000 1.00800 0 + 61439 TIP3 12391 TIP3 H2 HT 0.417000 1.00800 0 + 61440 TIP3 12392 TIP3 OH2 OT -0.834000 15.9994 0 + 61441 TIP3 12392 TIP3 H1 HT 0.417000 1.00800 0 + 61442 TIP3 12392 TIP3 H2 HT 0.417000 1.00800 0 + 61443 TIP3 12393 TIP3 OH2 OT -0.834000 15.9994 0 + 61444 TIP3 12393 TIP3 H1 HT 0.417000 1.00800 0 + 61445 TIP3 12393 TIP3 H2 HT 0.417000 1.00800 0 + 61446 TIP3 12394 TIP3 OH2 OT -0.834000 15.9994 0 + 61447 TIP3 12394 TIP3 H1 HT 0.417000 1.00800 0 + 61448 TIP3 12394 TIP3 H2 HT 0.417000 1.00800 0 + 61449 TIP3 12395 TIP3 OH2 OT -0.834000 15.9994 0 + 61450 TIP3 12395 TIP3 H1 HT 0.417000 1.00800 0 + 61451 TIP3 12395 TIP3 H2 HT 0.417000 1.00800 0 + 61452 TIP3 12396 TIP3 OH2 OT -0.834000 15.9994 0 + 61453 TIP3 12396 TIP3 H1 HT 0.417000 1.00800 0 + 61454 TIP3 12396 TIP3 H2 HT 0.417000 1.00800 0 + 61455 TIP3 12397 TIP3 OH2 OT -0.834000 15.9994 0 + 61456 TIP3 12397 TIP3 H1 HT 0.417000 1.00800 0 + 61457 TIP3 12397 TIP3 H2 HT 0.417000 1.00800 0 + 61458 TIP3 12398 TIP3 OH2 OT -0.834000 15.9994 0 + 61459 TIP3 12398 TIP3 H1 HT 0.417000 1.00800 0 + 61460 TIP3 12398 TIP3 H2 HT 0.417000 1.00800 0 + 61461 TIP3 12399 TIP3 OH2 OT -0.834000 15.9994 0 + 61462 TIP3 12399 TIP3 H1 HT 0.417000 1.00800 0 + 61463 TIP3 12399 TIP3 H2 HT 0.417000 1.00800 0 + 61464 TIP3 12400 TIP3 OH2 OT -0.834000 15.9994 0 + 61465 TIP3 12400 TIP3 H1 HT 0.417000 1.00800 0 + 61466 TIP3 12400 TIP3 H2 HT 0.417000 1.00800 0 + 61467 TIP3 12401 TIP3 OH2 OT -0.834000 15.9994 0 + 61468 TIP3 12401 TIP3 H1 HT 0.417000 1.00800 0 + 61469 TIP3 12401 TIP3 H2 HT 0.417000 1.00800 0 + 61470 TIP3 12402 TIP3 OH2 OT -0.834000 15.9994 0 + 61471 TIP3 12402 TIP3 H1 HT 0.417000 1.00800 0 + 61472 TIP3 12402 TIP3 H2 HT 0.417000 1.00800 0 + 61473 TIP3 12403 TIP3 OH2 OT -0.834000 15.9994 0 + 61474 TIP3 12403 TIP3 H1 HT 0.417000 1.00800 0 + 61475 TIP3 12403 TIP3 H2 HT 0.417000 1.00800 0 + 61476 TIP3 12404 TIP3 OH2 OT -0.834000 15.9994 0 + 61477 TIP3 12404 TIP3 H1 HT 0.417000 1.00800 0 + 61478 TIP3 12404 TIP3 H2 HT 0.417000 1.00800 0 + 61479 TIP3 12405 TIP3 OH2 OT -0.834000 15.9994 0 + 61480 TIP3 12405 TIP3 H1 HT 0.417000 1.00800 0 + 61481 TIP3 12405 TIP3 H2 HT 0.417000 1.00800 0 + 61482 TIP3 12406 TIP3 OH2 OT -0.834000 15.9994 0 + 61483 TIP3 12406 TIP3 H1 HT 0.417000 1.00800 0 + 61484 TIP3 12406 TIP3 H2 HT 0.417000 1.00800 0 + 61485 TIP3 12407 TIP3 OH2 OT -0.834000 15.9994 0 + 61486 TIP3 12407 TIP3 H1 HT 0.417000 1.00800 0 + 61487 TIP3 12407 TIP3 H2 HT 0.417000 1.00800 0 + 61488 TIP3 12408 TIP3 OH2 OT -0.834000 15.9994 0 + 61489 TIP3 12408 TIP3 H1 HT 0.417000 1.00800 0 + 61490 TIP3 12408 TIP3 H2 HT 0.417000 1.00800 0 + 61491 TIP3 12409 TIP3 OH2 OT -0.834000 15.9994 0 + 61492 TIP3 12409 TIP3 H1 HT 0.417000 1.00800 0 + 61493 TIP3 12409 TIP3 H2 HT 0.417000 1.00800 0 + 61494 TIP3 12410 TIP3 OH2 OT -0.834000 15.9994 0 + 61495 TIP3 12410 TIP3 H1 HT 0.417000 1.00800 0 + 61496 TIP3 12410 TIP3 H2 HT 0.417000 1.00800 0 + 61497 TIP3 12411 TIP3 OH2 OT -0.834000 15.9994 0 + 61498 TIP3 12411 TIP3 H1 HT 0.417000 1.00800 0 + 61499 TIP3 12411 TIP3 H2 HT 0.417000 1.00800 0 + 61500 TIP3 12412 TIP3 OH2 OT -0.834000 15.9994 0 + 61501 TIP3 12412 TIP3 H1 HT 0.417000 1.00800 0 + 61502 TIP3 12412 TIP3 H2 HT 0.417000 1.00800 0 + 61503 TIP3 12413 TIP3 OH2 OT -0.834000 15.9994 0 + 61504 TIP3 12413 TIP3 H1 HT 0.417000 1.00800 0 + 61505 TIP3 12413 TIP3 H2 HT 0.417000 1.00800 0 + 61506 TIP3 12414 TIP3 OH2 OT -0.834000 15.9994 0 + 61507 TIP3 12414 TIP3 H1 HT 0.417000 1.00800 0 + 61508 TIP3 12414 TIP3 H2 HT 0.417000 1.00800 0 + 61509 TIP3 12415 TIP3 OH2 OT -0.834000 15.9994 0 + 61510 TIP3 12415 TIP3 H1 HT 0.417000 1.00800 0 + 61511 TIP3 12415 TIP3 H2 HT 0.417000 1.00800 0 + 61512 TIP3 12416 TIP3 OH2 OT -0.834000 15.9994 0 + 61513 TIP3 12416 TIP3 H1 HT 0.417000 1.00800 0 + 61514 TIP3 12416 TIP3 H2 HT 0.417000 1.00800 0 + 61515 TIP3 12417 TIP3 OH2 OT -0.834000 15.9994 0 + 61516 TIP3 12417 TIP3 H1 HT 0.417000 1.00800 0 + 61517 TIP3 12417 TIP3 H2 HT 0.417000 1.00800 0 + 61518 TIP3 12418 TIP3 OH2 OT -0.834000 15.9994 0 + 61519 TIP3 12418 TIP3 H1 HT 0.417000 1.00800 0 + 61520 TIP3 12418 TIP3 H2 HT 0.417000 1.00800 0 + 61521 TIP3 12419 TIP3 OH2 OT -0.834000 15.9994 0 + 61522 TIP3 12419 TIP3 H1 HT 0.417000 1.00800 0 + 61523 TIP3 12419 TIP3 H2 HT 0.417000 1.00800 0 + 61524 TIP3 12420 TIP3 OH2 OT -0.834000 15.9994 0 + 61525 TIP3 12420 TIP3 H1 HT 0.417000 1.00800 0 + 61526 TIP3 12420 TIP3 H2 HT 0.417000 1.00800 0 + 61527 TIP3 12421 TIP3 OH2 OT -0.834000 15.9994 0 + 61528 TIP3 12421 TIP3 H1 HT 0.417000 1.00800 0 + 61529 TIP3 12421 TIP3 H2 HT 0.417000 1.00800 0 + 61530 TIP3 12422 TIP3 OH2 OT -0.834000 15.9994 0 + 61531 TIP3 12422 TIP3 H1 HT 0.417000 1.00800 0 + 61532 TIP3 12422 TIP3 H2 HT 0.417000 1.00800 0 + 61533 TIP3 12423 TIP3 OH2 OT -0.834000 15.9994 0 + 61534 TIP3 12423 TIP3 H1 HT 0.417000 1.00800 0 + 61535 TIP3 12423 TIP3 H2 HT 0.417000 1.00800 0 + 61536 TIP3 12424 TIP3 OH2 OT -0.834000 15.9994 0 + 61537 TIP3 12424 TIP3 H1 HT 0.417000 1.00800 0 + 61538 TIP3 12424 TIP3 H2 HT 0.417000 1.00800 0 + 61539 TIP3 12425 TIP3 OH2 OT -0.834000 15.9994 0 + 61540 TIP3 12425 TIP3 H1 HT 0.417000 1.00800 0 + 61541 TIP3 12425 TIP3 H2 HT 0.417000 1.00800 0 + 61542 TIP3 12426 TIP3 OH2 OT -0.834000 15.9994 0 + 61543 TIP3 12426 TIP3 H1 HT 0.417000 1.00800 0 + 61544 TIP3 12426 TIP3 H2 HT 0.417000 1.00800 0 + 61545 TIP3 12427 TIP3 OH2 OT -0.834000 15.9994 0 + 61546 TIP3 12427 TIP3 H1 HT 0.417000 1.00800 0 + 61547 TIP3 12427 TIP3 H2 HT 0.417000 1.00800 0 + 61548 TIP3 12428 TIP3 OH2 OT -0.834000 15.9994 0 + 61549 TIP3 12428 TIP3 H1 HT 0.417000 1.00800 0 + 61550 TIP3 12428 TIP3 H2 HT 0.417000 1.00800 0 + 61551 TIP3 12429 TIP3 OH2 OT -0.834000 15.9994 0 + 61552 TIP3 12429 TIP3 H1 HT 0.417000 1.00800 0 + 61553 TIP3 12429 TIP3 H2 HT 0.417000 1.00800 0 + 61554 TIP3 12430 TIP3 OH2 OT -0.834000 15.9994 0 + 61555 TIP3 12430 TIP3 H1 HT 0.417000 1.00800 0 + 61556 TIP3 12430 TIP3 H2 HT 0.417000 1.00800 0 + 61557 TIP3 12431 TIP3 OH2 OT -0.834000 15.9994 0 + 61558 TIP3 12431 TIP3 H1 HT 0.417000 1.00800 0 + 61559 TIP3 12431 TIP3 H2 HT 0.417000 1.00800 0 + 61560 TIP3 12432 TIP3 OH2 OT -0.834000 15.9994 0 + 61561 TIP3 12432 TIP3 H1 HT 0.417000 1.00800 0 + 61562 TIP3 12432 TIP3 H2 HT 0.417000 1.00800 0 + 61563 TIP3 12433 TIP3 OH2 OT -0.834000 15.9994 0 + 61564 TIP3 12433 TIP3 H1 HT 0.417000 1.00800 0 + 61565 TIP3 12433 TIP3 H2 HT 0.417000 1.00800 0 + 61566 TIP3 12434 TIP3 OH2 OT -0.834000 15.9994 0 + 61567 TIP3 12434 TIP3 H1 HT 0.417000 1.00800 0 + 61568 TIP3 12434 TIP3 H2 HT 0.417000 1.00800 0 + 61569 TIP3 12435 TIP3 OH2 OT -0.834000 15.9994 0 + 61570 TIP3 12435 TIP3 H1 HT 0.417000 1.00800 0 + 61571 TIP3 12435 TIP3 H2 HT 0.417000 1.00800 0 + 61572 TIP3 12436 TIP3 OH2 OT -0.834000 15.9994 0 + 61573 TIP3 12436 TIP3 H1 HT 0.417000 1.00800 0 + 61574 TIP3 12436 TIP3 H2 HT 0.417000 1.00800 0 + 61575 TIP3 12437 TIP3 OH2 OT -0.834000 15.9994 0 + 61576 TIP3 12437 TIP3 H1 HT 0.417000 1.00800 0 + 61577 TIP3 12437 TIP3 H2 HT 0.417000 1.00800 0 + 61578 TIP3 12438 TIP3 OH2 OT -0.834000 15.9994 0 + 61579 TIP3 12438 TIP3 H1 HT 0.417000 1.00800 0 + 61580 TIP3 12438 TIP3 H2 HT 0.417000 1.00800 0 + 61581 TIP3 12439 TIP3 OH2 OT -0.834000 15.9994 0 + 61582 TIP3 12439 TIP3 H1 HT 0.417000 1.00800 0 + 61583 TIP3 12439 TIP3 H2 HT 0.417000 1.00800 0 + 61584 TIP3 12440 TIP3 OH2 OT -0.834000 15.9994 0 + 61585 TIP3 12440 TIP3 H1 HT 0.417000 1.00800 0 + 61586 TIP3 12440 TIP3 H2 HT 0.417000 1.00800 0 + 61587 TIP3 12441 TIP3 OH2 OT -0.834000 15.9994 0 + 61588 TIP3 12441 TIP3 H1 HT 0.417000 1.00800 0 + 61589 TIP3 12441 TIP3 H2 HT 0.417000 1.00800 0 + 61590 TIP3 12442 TIP3 OH2 OT -0.834000 15.9994 0 + 61591 TIP3 12442 TIP3 H1 HT 0.417000 1.00800 0 + 61592 TIP3 12442 TIP3 H2 HT 0.417000 1.00800 0 + 61593 TIP3 12443 TIP3 OH2 OT -0.834000 15.9994 0 + 61594 TIP3 12443 TIP3 H1 HT 0.417000 1.00800 0 + 61595 TIP3 12443 TIP3 H2 HT 0.417000 1.00800 0 + 61596 TIP3 12444 TIP3 OH2 OT -0.834000 15.9994 0 + 61597 TIP3 12444 TIP3 H1 HT 0.417000 1.00800 0 + 61598 TIP3 12444 TIP3 H2 HT 0.417000 1.00800 0 + 61599 TIP3 12445 TIP3 OH2 OT -0.834000 15.9994 0 + 61600 TIP3 12445 TIP3 H1 HT 0.417000 1.00800 0 + 61601 TIP3 12445 TIP3 H2 HT 0.417000 1.00800 0 + 61602 TIP3 12446 TIP3 OH2 OT -0.834000 15.9994 0 + 61603 TIP3 12446 TIP3 H1 HT 0.417000 1.00800 0 + 61604 TIP3 12446 TIP3 H2 HT 0.417000 1.00800 0 + 61605 TIP3 12447 TIP3 OH2 OT -0.834000 15.9994 0 + 61606 TIP3 12447 TIP3 H1 HT 0.417000 1.00800 0 + 61607 TIP3 12447 TIP3 H2 HT 0.417000 1.00800 0 + 61608 TIP3 12448 TIP3 OH2 OT -0.834000 15.9994 0 + 61609 TIP3 12448 TIP3 H1 HT 0.417000 1.00800 0 + 61610 TIP3 12448 TIP3 H2 HT 0.417000 1.00800 0 + 61611 TIP3 12449 TIP3 OH2 OT -0.834000 15.9994 0 + 61612 TIP3 12449 TIP3 H1 HT 0.417000 1.00800 0 + 61613 TIP3 12449 TIP3 H2 HT 0.417000 1.00800 0 + 61614 TIP3 12450 TIP3 OH2 OT -0.834000 15.9994 0 + 61615 TIP3 12450 TIP3 H1 HT 0.417000 1.00800 0 + 61616 TIP3 12450 TIP3 H2 HT 0.417000 1.00800 0 + 61617 TIP3 12451 TIP3 OH2 OT -0.834000 15.9994 0 + 61618 TIP3 12451 TIP3 H1 HT 0.417000 1.00800 0 + 61619 TIP3 12451 TIP3 H2 HT 0.417000 1.00800 0 + 61620 TIP3 12452 TIP3 OH2 OT -0.834000 15.9994 0 + 61621 TIP3 12452 TIP3 H1 HT 0.417000 1.00800 0 + 61622 TIP3 12452 TIP3 H2 HT 0.417000 1.00800 0 + 61623 TIP3 12453 TIP3 OH2 OT -0.834000 15.9994 0 + 61624 TIP3 12453 TIP3 H1 HT 0.417000 1.00800 0 + 61625 TIP3 12453 TIP3 H2 HT 0.417000 1.00800 0 + 61626 TIP3 12454 TIP3 OH2 OT -0.834000 15.9994 0 + 61627 TIP3 12454 TIP3 H1 HT 0.417000 1.00800 0 + 61628 TIP3 12454 TIP3 H2 HT 0.417000 1.00800 0 + 61629 TIP3 12455 TIP3 OH2 OT -0.834000 15.9994 0 + 61630 TIP3 12455 TIP3 H1 HT 0.417000 1.00800 0 + 61631 TIP3 12455 TIP3 H2 HT 0.417000 1.00800 0 + 61632 TIP3 12456 TIP3 OH2 OT -0.834000 15.9994 0 + 61633 TIP3 12456 TIP3 H1 HT 0.417000 1.00800 0 + 61634 TIP3 12456 TIP3 H2 HT 0.417000 1.00800 0 + 61635 TIP3 12457 TIP3 OH2 OT -0.834000 15.9994 0 + 61636 TIP3 12457 TIP3 H1 HT 0.417000 1.00800 0 + 61637 TIP3 12457 TIP3 H2 HT 0.417000 1.00800 0 + 61638 TIP3 12458 TIP3 OH2 OT -0.834000 15.9994 0 + 61639 TIP3 12458 TIP3 H1 HT 0.417000 1.00800 0 + 61640 TIP3 12458 TIP3 H2 HT 0.417000 1.00800 0 + 61641 TIP3 12459 TIP3 OH2 OT -0.834000 15.9994 0 + 61642 TIP3 12459 TIP3 H1 HT 0.417000 1.00800 0 + 61643 TIP3 12459 TIP3 H2 HT 0.417000 1.00800 0 + 61644 TIP3 12460 TIP3 OH2 OT -0.834000 15.9994 0 + 61645 TIP3 12460 TIP3 H1 HT 0.417000 1.00800 0 + 61646 TIP3 12460 TIP3 H2 HT 0.417000 1.00800 0 + 61647 TIP3 12461 TIP3 OH2 OT -0.834000 15.9994 0 + 61648 TIP3 12461 TIP3 H1 HT 0.417000 1.00800 0 + 61649 TIP3 12461 TIP3 H2 HT 0.417000 1.00800 0 + 61650 TIP3 12462 TIP3 OH2 OT -0.834000 15.9994 0 + 61651 TIP3 12462 TIP3 H1 HT 0.417000 1.00800 0 + 61652 TIP3 12462 TIP3 H2 HT 0.417000 1.00800 0 + 61653 TIP3 12463 TIP3 OH2 OT -0.834000 15.9994 0 + 61654 TIP3 12463 TIP3 H1 HT 0.417000 1.00800 0 + 61655 TIP3 12463 TIP3 H2 HT 0.417000 1.00800 0 + 61656 TIP3 12464 TIP3 OH2 OT -0.834000 15.9994 0 + 61657 TIP3 12464 TIP3 H1 HT 0.417000 1.00800 0 + 61658 TIP3 12464 TIP3 H2 HT 0.417000 1.00800 0 + 61659 TIP3 12465 TIP3 OH2 OT -0.834000 15.9994 0 + 61660 TIP3 12465 TIP3 H1 HT 0.417000 1.00800 0 + 61661 TIP3 12465 TIP3 H2 HT 0.417000 1.00800 0 + 61662 TIP3 12466 TIP3 OH2 OT -0.834000 15.9994 0 + 61663 TIP3 12466 TIP3 H1 HT 0.417000 1.00800 0 + 61664 TIP3 12466 TIP3 H2 HT 0.417000 1.00800 0 + 61665 TIP3 12467 TIP3 OH2 OT -0.834000 15.9994 0 + 61666 TIP3 12467 TIP3 H1 HT 0.417000 1.00800 0 + 61667 TIP3 12467 TIP3 H2 HT 0.417000 1.00800 0 + 61668 TIP3 12468 TIP3 OH2 OT -0.834000 15.9994 0 + 61669 TIP3 12468 TIP3 H1 HT 0.417000 1.00800 0 + 61670 TIP3 12468 TIP3 H2 HT 0.417000 1.00800 0 + 61671 TIP3 12469 TIP3 OH2 OT -0.834000 15.9994 0 + 61672 TIP3 12469 TIP3 H1 HT 0.417000 1.00800 0 + 61673 TIP3 12469 TIP3 H2 HT 0.417000 1.00800 0 + 61674 TIP3 12470 TIP3 OH2 OT -0.834000 15.9994 0 + 61675 TIP3 12470 TIP3 H1 HT 0.417000 1.00800 0 + 61676 TIP3 12470 TIP3 H2 HT 0.417000 1.00800 0 + 61677 TIP3 12471 TIP3 OH2 OT -0.834000 15.9994 0 + 61678 TIP3 12471 TIP3 H1 HT 0.417000 1.00800 0 + 61679 TIP3 12471 TIP3 H2 HT 0.417000 1.00800 0 + 61680 TIP3 12472 TIP3 OH2 OT -0.834000 15.9994 0 + 61681 TIP3 12472 TIP3 H1 HT 0.417000 1.00800 0 + 61682 TIP3 12472 TIP3 H2 HT 0.417000 1.00800 0 + 61683 TIP3 12473 TIP3 OH2 OT -0.834000 15.9994 0 + 61684 TIP3 12473 TIP3 H1 HT 0.417000 1.00800 0 + 61685 TIP3 12473 TIP3 H2 HT 0.417000 1.00800 0 + 61686 TIP3 12474 TIP3 OH2 OT -0.834000 15.9994 0 + 61687 TIP3 12474 TIP3 H1 HT 0.417000 1.00800 0 + 61688 TIP3 12474 TIP3 H2 HT 0.417000 1.00800 0 + 61689 TIP3 12475 TIP3 OH2 OT -0.834000 15.9994 0 + 61690 TIP3 12475 TIP3 H1 HT 0.417000 1.00800 0 + 61691 TIP3 12475 TIP3 H2 HT 0.417000 1.00800 0 + 61692 TIP3 12476 TIP3 OH2 OT -0.834000 15.9994 0 + 61693 TIP3 12476 TIP3 H1 HT 0.417000 1.00800 0 + 61694 TIP3 12476 TIP3 H2 HT 0.417000 1.00800 0 + 61695 TIP3 12477 TIP3 OH2 OT -0.834000 15.9994 0 + 61696 TIP3 12477 TIP3 H1 HT 0.417000 1.00800 0 + 61697 TIP3 12477 TIP3 H2 HT 0.417000 1.00800 0 + 61698 TIP3 12478 TIP3 OH2 OT -0.834000 15.9994 0 + 61699 TIP3 12478 TIP3 H1 HT 0.417000 1.00800 0 + 61700 TIP3 12478 TIP3 H2 HT 0.417000 1.00800 0 + 61701 TIP3 12479 TIP3 OH2 OT -0.834000 15.9994 0 + 61702 TIP3 12479 TIP3 H1 HT 0.417000 1.00800 0 + 61703 TIP3 12479 TIP3 H2 HT 0.417000 1.00800 0 + 61704 TIP3 12480 TIP3 OH2 OT -0.834000 15.9994 0 + 61705 TIP3 12480 TIP3 H1 HT 0.417000 1.00800 0 + 61706 TIP3 12480 TIP3 H2 HT 0.417000 1.00800 0 + 61707 TIP3 12481 TIP3 OH2 OT -0.834000 15.9994 0 + 61708 TIP3 12481 TIP3 H1 HT 0.417000 1.00800 0 + 61709 TIP3 12481 TIP3 H2 HT 0.417000 1.00800 0 + 61710 TIP3 12482 TIP3 OH2 OT -0.834000 15.9994 0 + 61711 TIP3 12482 TIP3 H1 HT 0.417000 1.00800 0 + 61712 TIP3 12482 TIP3 H2 HT 0.417000 1.00800 0 + 61713 TIP3 12483 TIP3 OH2 OT -0.834000 15.9994 0 + 61714 TIP3 12483 TIP3 H1 HT 0.417000 1.00800 0 + 61715 TIP3 12483 TIP3 H2 HT 0.417000 1.00800 0 + 61716 TIP3 12484 TIP3 OH2 OT -0.834000 15.9994 0 + 61717 TIP3 12484 TIP3 H1 HT 0.417000 1.00800 0 + 61718 TIP3 12484 TIP3 H2 HT 0.417000 1.00800 0 + 61719 TIP3 12485 TIP3 OH2 OT -0.834000 15.9994 0 + 61720 TIP3 12485 TIP3 H1 HT 0.417000 1.00800 0 + 61721 TIP3 12485 TIP3 H2 HT 0.417000 1.00800 0 + 61722 TIP3 12486 TIP3 OH2 OT -0.834000 15.9994 0 + 61723 TIP3 12486 TIP3 H1 HT 0.417000 1.00800 0 + 61724 TIP3 12486 TIP3 H2 HT 0.417000 1.00800 0 + 61725 TIP3 12487 TIP3 OH2 OT -0.834000 15.9994 0 + 61726 TIP3 12487 TIP3 H1 HT 0.417000 1.00800 0 + 61727 TIP3 12487 TIP3 H2 HT 0.417000 1.00800 0 + 61728 TIP3 12488 TIP3 OH2 OT -0.834000 15.9994 0 + 61729 TIP3 12488 TIP3 H1 HT 0.417000 1.00800 0 + 61730 TIP3 12488 TIP3 H2 HT 0.417000 1.00800 0 + 61731 TIP3 12489 TIP3 OH2 OT -0.834000 15.9994 0 + 61732 TIP3 12489 TIP3 H1 HT 0.417000 1.00800 0 + 61733 TIP3 12489 TIP3 H2 HT 0.417000 1.00800 0 + 61734 TIP3 12490 TIP3 OH2 OT -0.834000 15.9994 0 + 61735 TIP3 12490 TIP3 H1 HT 0.417000 1.00800 0 + 61736 TIP3 12490 TIP3 H2 HT 0.417000 1.00800 0 + 61737 TIP3 12491 TIP3 OH2 OT -0.834000 15.9994 0 + 61738 TIP3 12491 TIP3 H1 HT 0.417000 1.00800 0 + 61739 TIP3 12491 TIP3 H2 HT 0.417000 1.00800 0 + 61740 TIP3 12492 TIP3 OH2 OT -0.834000 15.9994 0 + 61741 TIP3 12492 TIP3 H1 HT 0.417000 1.00800 0 + 61742 TIP3 12492 TIP3 H2 HT 0.417000 1.00800 0 + 61743 TIP3 12493 TIP3 OH2 OT -0.834000 15.9994 0 + 61744 TIP3 12493 TIP3 H1 HT 0.417000 1.00800 0 + 61745 TIP3 12493 TIP3 H2 HT 0.417000 1.00800 0 + 61746 TIP3 12494 TIP3 OH2 OT -0.834000 15.9994 0 + 61747 TIP3 12494 TIP3 H1 HT 0.417000 1.00800 0 + 61748 TIP3 12494 TIP3 H2 HT 0.417000 1.00800 0 + 61749 TIP3 12495 TIP3 OH2 OT -0.834000 15.9994 0 + 61750 TIP3 12495 TIP3 H1 HT 0.417000 1.00800 0 + 61751 TIP3 12495 TIP3 H2 HT 0.417000 1.00800 0 + 61752 TIP3 12496 TIP3 OH2 OT -0.834000 15.9994 0 + 61753 TIP3 12496 TIP3 H1 HT 0.417000 1.00800 0 + 61754 TIP3 12496 TIP3 H2 HT 0.417000 1.00800 0 + 61755 TIP3 12497 TIP3 OH2 OT -0.834000 15.9994 0 + 61756 TIP3 12497 TIP3 H1 HT 0.417000 1.00800 0 + 61757 TIP3 12497 TIP3 H2 HT 0.417000 1.00800 0 + 61758 TIP3 12498 TIP3 OH2 OT -0.834000 15.9994 0 + 61759 TIP3 12498 TIP3 H1 HT 0.417000 1.00800 0 + 61760 TIP3 12498 TIP3 H2 HT 0.417000 1.00800 0 + 61761 TIP3 12499 TIP3 OH2 OT -0.834000 15.9994 0 + 61762 TIP3 12499 TIP3 H1 HT 0.417000 1.00800 0 + 61763 TIP3 12499 TIP3 H2 HT 0.417000 1.00800 0 + 61764 TIP3 12500 TIP3 OH2 OT -0.834000 15.9994 0 + 61765 TIP3 12500 TIP3 H1 HT 0.417000 1.00800 0 + 61766 TIP3 12500 TIP3 H2 HT 0.417000 1.00800 0 + 61767 TIP3 12501 TIP3 OH2 OT -0.834000 15.9994 0 + 61768 TIP3 12501 TIP3 H1 HT 0.417000 1.00800 0 + 61769 TIP3 12501 TIP3 H2 HT 0.417000 1.00800 0 + 61770 TIP3 12502 TIP3 OH2 OT -0.834000 15.9994 0 + 61771 TIP3 12502 TIP3 H1 HT 0.417000 1.00800 0 + 61772 TIP3 12502 TIP3 H2 HT 0.417000 1.00800 0 + 61773 TIP3 12503 TIP3 OH2 OT -0.834000 15.9994 0 + 61774 TIP3 12503 TIP3 H1 HT 0.417000 1.00800 0 + 61775 TIP3 12503 TIP3 H2 HT 0.417000 1.00800 0 + 61776 TIP3 12504 TIP3 OH2 OT -0.834000 15.9994 0 + 61777 TIP3 12504 TIP3 H1 HT 0.417000 1.00800 0 + 61778 TIP3 12504 TIP3 H2 HT 0.417000 1.00800 0 + 61779 TIP3 12505 TIP3 OH2 OT -0.834000 15.9994 0 + 61780 TIP3 12505 TIP3 H1 HT 0.417000 1.00800 0 + 61781 TIP3 12505 TIP3 H2 HT 0.417000 1.00800 0 + 61782 TIP3 12506 TIP3 OH2 OT -0.834000 15.9994 0 + 61783 TIP3 12506 TIP3 H1 HT 0.417000 1.00800 0 + 61784 TIP3 12506 TIP3 H2 HT 0.417000 1.00800 0 + 61785 TIP3 12507 TIP3 OH2 OT -0.834000 15.9994 0 + 61786 TIP3 12507 TIP3 H1 HT 0.417000 1.00800 0 + 61787 TIP3 12507 TIP3 H2 HT 0.417000 1.00800 0 + 61788 TIP3 12508 TIP3 OH2 OT -0.834000 15.9994 0 + 61789 TIP3 12508 TIP3 H1 HT 0.417000 1.00800 0 + 61790 TIP3 12508 TIP3 H2 HT 0.417000 1.00800 0 + 61791 TIP3 12509 TIP3 OH2 OT -0.834000 15.9994 0 + 61792 TIP3 12509 TIP3 H1 HT 0.417000 1.00800 0 + 61793 TIP3 12509 TIP3 H2 HT 0.417000 1.00800 0 + 61794 TIP3 12510 TIP3 OH2 OT -0.834000 15.9994 0 + 61795 TIP3 12510 TIP3 H1 HT 0.417000 1.00800 0 + 61796 TIP3 12510 TIP3 H2 HT 0.417000 1.00800 0 + 61797 TIP3 12511 TIP3 OH2 OT -0.834000 15.9994 0 + 61798 TIP3 12511 TIP3 H1 HT 0.417000 1.00800 0 + 61799 TIP3 12511 TIP3 H2 HT 0.417000 1.00800 0 + 61800 TIP3 12512 TIP3 OH2 OT -0.834000 15.9994 0 + 61801 TIP3 12512 TIP3 H1 HT 0.417000 1.00800 0 + 61802 TIP3 12512 TIP3 H2 HT 0.417000 1.00800 0 + 61803 TIP3 12513 TIP3 OH2 OT -0.834000 15.9994 0 + 61804 TIP3 12513 TIP3 H1 HT 0.417000 1.00800 0 + 61805 TIP3 12513 TIP3 H2 HT 0.417000 1.00800 0 + 61806 TIP3 12514 TIP3 OH2 OT -0.834000 15.9994 0 + 61807 TIP3 12514 TIP3 H1 HT 0.417000 1.00800 0 + 61808 TIP3 12514 TIP3 H2 HT 0.417000 1.00800 0 + 61809 TIP3 12515 TIP3 OH2 OT -0.834000 15.9994 0 + 61810 TIP3 12515 TIP3 H1 HT 0.417000 1.00800 0 + 61811 TIP3 12515 TIP3 H2 HT 0.417000 1.00800 0 + 61812 TIP3 12516 TIP3 OH2 OT -0.834000 15.9994 0 + 61813 TIP3 12516 TIP3 H1 HT 0.417000 1.00800 0 + 61814 TIP3 12516 TIP3 H2 HT 0.417000 1.00800 0 + 61815 TIP3 12517 TIP3 OH2 OT -0.834000 15.9994 0 + 61816 TIP3 12517 TIP3 H1 HT 0.417000 1.00800 0 + 61817 TIP3 12517 TIP3 H2 HT 0.417000 1.00800 0 + 61818 TIP3 12518 TIP3 OH2 OT -0.834000 15.9994 0 + 61819 TIP3 12518 TIP3 H1 HT 0.417000 1.00800 0 + 61820 TIP3 12518 TIP3 H2 HT 0.417000 1.00800 0 + 61821 TIP3 12519 TIP3 OH2 OT -0.834000 15.9994 0 + 61822 TIP3 12519 TIP3 H1 HT 0.417000 1.00800 0 + 61823 TIP3 12519 TIP3 H2 HT 0.417000 1.00800 0 + 61824 TIP3 12520 TIP3 OH2 OT -0.834000 15.9994 0 + 61825 TIP3 12520 TIP3 H1 HT 0.417000 1.00800 0 + 61826 TIP3 12520 TIP3 H2 HT 0.417000 1.00800 0 + 61827 TIP3 12521 TIP3 OH2 OT -0.834000 15.9994 0 + 61828 TIP3 12521 TIP3 H1 HT 0.417000 1.00800 0 + 61829 TIP3 12521 TIP3 H2 HT 0.417000 1.00800 0 + 61830 TIP3 12522 TIP3 OH2 OT -0.834000 15.9994 0 + 61831 TIP3 12522 TIP3 H1 HT 0.417000 1.00800 0 + 61832 TIP3 12522 TIP3 H2 HT 0.417000 1.00800 0 + 61833 TIP3 12523 TIP3 OH2 OT -0.834000 15.9994 0 + 61834 TIP3 12523 TIP3 H1 HT 0.417000 1.00800 0 + 61835 TIP3 12523 TIP3 H2 HT 0.417000 1.00800 0 + 61836 TIP3 12524 TIP3 OH2 OT -0.834000 15.9994 0 + 61837 TIP3 12524 TIP3 H1 HT 0.417000 1.00800 0 + 61838 TIP3 12524 TIP3 H2 HT 0.417000 1.00800 0 + 61839 TIP3 12525 TIP3 OH2 OT -0.834000 15.9994 0 + 61840 TIP3 12525 TIP3 H1 HT 0.417000 1.00800 0 + 61841 TIP3 12525 TIP3 H2 HT 0.417000 1.00800 0 + 61842 TIP3 12526 TIP3 OH2 OT -0.834000 15.9994 0 + 61843 TIP3 12526 TIP3 H1 HT 0.417000 1.00800 0 + 61844 TIP3 12526 TIP3 H2 HT 0.417000 1.00800 0 + 61845 TIP3 12527 TIP3 OH2 OT -0.834000 15.9994 0 + 61846 TIP3 12527 TIP3 H1 HT 0.417000 1.00800 0 + 61847 TIP3 12527 TIP3 H2 HT 0.417000 1.00800 0 + 61848 TIP3 12528 TIP3 OH2 OT -0.834000 15.9994 0 + 61849 TIP3 12528 TIP3 H1 HT 0.417000 1.00800 0 + 61850 TIP3 12528 TIP3 H2 HT 0.417000 1.00800 0 + 61851 TIP3 12529 TIP3 OH2 OT -0.834000 15.9994 0 + 61852 TIP3 12529 TIP3 H1 HT 0.417000 1.00800 0 + 61853 TIP3 12529 TIP3 H2 HT 0.417000 1.00800 0 + 61854 TIP3 12530 TIP3 OH2 OT -0.834000 15.9994 0 + 61855 TIP3 12530 TIP3 H1 HT 0.417000 1.00800 0 + 61856 TIP3 12530 TIP3 H2 HT 0.417000 1.00800 0 + 61857 TIP3 12531 TIP3 OH2 OT -0.834000 15.9994 0 + 61858 TIP3 12531 TIP3 H1 HT 0.417000 1.00800 0 + 61859 TIP3 12531 TIP3 H2 HT 0.417000 1.00800 0 + 61860 TIP3 12532 TIP3 OH2 OT -0.834000 15.9994 0 + 61861 TIP3 12532 TIP3 H1 HT 0.417000 1.00800 0 + 61862 TIP3 12532 TIP3 H2 HT 0.417000 1.00800 0 + 61863 TIP3 12533 TIP3 OH2 OT -0.834000 15.9994 0 + 61864 TIP3 12533 TIP3 H1 HT 0.417000 1.00800 0 + 61865 TIP3 12533 TIP3 H2 HT 0.417000 1.00800 0 + 61866 TIP3 12534 TIP3 OH2 OT -0.834000 15.9994 0 + 61867 TIP3 12534 TIP3 H1 HT 0.417000 1.00800 0 + 61868 TIP3 12534 TIP3 H2 HT 0.417000 1.00800 0 + 61869 TIP3 12535 TIP3 OH2 OT -0.834000 15.9994 0 + 61870 TIP3 12535 TIP3 H1 HT 0.417000 1.00800 0 + 61871 TIP3 12535 TIP3 H2 HT 0.417000 1.00800 0 + 61872 TIP3 12536 TIP3 OH2 OT -0.834000 15.9994 0 + 61873 TIP3 12536 TIP3 H1 HT 0.417000 1.00800 0 + 61874 TIP3 12536 TIP3 H2 HT 0.417000 1.00800 0 + 61875 TIP3 12537 TIP3 OH2 OT -0.834000 15.9994 0 + 61876 TIP3 12537 TIP3 H1 HT 0.417000 1.00800 0 + 61877 TIP3 12537 TIP3 H2 HT 0.417000 1.00800 0 + 61878 TIP3 12538 TIP3 OH2 OT -0.834000 15.9994 0 + 61879 TIP3 12538 TIP3 H1 HT 0.417000 1.00800 0 + 61880 TIP3 12538 TIP3 H2 HT 0.417000 1.00800 0 + 61881 TIP3 12539 TIP3 OH2 OT -0.834000 15.9994 0 + 61882 TIP3 12539 TIP3 H1 HT 0.417000 1.00800 0 + 61883 TIP3 12539 TIP3 H2 HT 0.417000 1.00800 0 + 61884 TIP3 12540 TIP3 OH2 OT -0.834000 15.9994 0 + 61885 TIP3 12540 TIP3 H1 HT 0.417000 1.00800 0 + 61886 TIP3 12540 TIP3 H2 HT 0.417000 1.00800 0 + 61887 TIP3 12541 TIP3 OH2 OT -0.834000 15.9994 0 + 61888 TIP3 12541 TIP3 H1 HT 0.417000 1.00800 0 + 61889 TIP3 12541 TIP3 H2 HT 0.417000 1.00800 0 + 61890 TIP3 12542 TIP3 OH2 OT -0.834000 15.9994 0 + 61891 TIP3 12542 TIP3 H1 HT 0.417000 1.00800 0 + 61892 TIP3 12542 TIP3 H2 HT 0.417000 1.00800 0 + 61893 TIP3 12543 TIP3 OH2 OT -0.834000 15.9994 0 + 61894 TIP3 12543 TIP3 H1 HT 0.417000 1.00800 0 + 61895 TIP3 12543 TIP3 H2 HT 0.417000 1.00800 0 + 61896 TIP3 12544 TIP3 OH2 OT -0.834000 15.9994 0 + 61897 TIP3 12544 TIP3 H1 HT 0.417000 1.00800 0 + 61898 TIP3 12544 TIP3 H2 HT 0.417000 1.00800 0 + 61899 TIP3 12545 TIP3 OH2 OT -0.834000 15.9994 0 + 61900 TIP3 12545 TIP3 H1 HT 0.417000 1.00800 0 + 61901 TIP3 12545 TIP3 H2 HT 0.417000 1.00800 0 + 61902 TIP3 12546 TIP3 OH2 OT -0.834000 15.9994 0 + 61903 TIP3 12546 TIP3 H1 HT 0.417000 1.00800 0 + 61904 TIP3 12546 TIP3 H2 HT 0.417000 1.00800 0 + 61905 TIP3 12547 TIP3 OH2 OT -0.834000 15.9994 0 + 61906 TIP3 12547 TIP3 H1 HT 0.417000 1.00800 0 + 61907 TIP3 12547 TIP3 H2 HT 0.417000 1.00800 0 + 61908 TIP3 12548 TIP3 OH2 OT -0.834000 15.9994 0 + 61909 TIP3 12548 TIP3 H1 HT 0.417000 1.00800 0 + 61910 TIP3 12548 TIP3 H2 HT 0.417000 1.00800 0 + 61911 TIP3 12549 TIP3 OH2 OT -0.834000 15.9994 0 + 61912 TIP3 12549 TIP3 H1 HT 0.417000 1.00800 0 + 61913 TIP3 12549 TIP3 H2 HT 0.417000 1.00800 0 + 61914 TIP3 12550 TIP3 OH2 OT -0.834000 15.9994 0 + 61915 TIP3 12550 TIP3 H1 HT 0.417000 1.00800 0 + 61916 TIP3 12550 TIP3 H2 HT 0.417000 1.00800 0 + 61917 TIP3 12551 TIP3 OH2 OT -0.834000 15.9994 0 + 61918 TIP3 12551 TIP3 H1 HT 0.417000 1.00800 0 + 61919 TIP3 12551 TIP3 H2 HT 0.417000 1.00800 0 + 61920 TIP3 12552 TIP3 OH2 OT -0.834000 15.9994 0 + 61921 TIP3 12552 TIP3 H1 HT 0.417000 1.00800 0 + 61922 TIP3 12552 TIP3 H2 HT 0.417000 1.00800 0 + 61923 TIP3 12553 TIP3 OH2 OT -0.834000 15.9994 0 + 61924 TIP3 12553 TIP3 H1 HT 0.417000 1.00800 0 + 61925 TIP3 12553 TIP3 H2 HT 0.417000 1.00800 0 + 61926 TIP3 12554 TIP3 OH2 OT -0.834000 15.9994 0 + 61927 TIP3 12554 TIP3 H1 HT 0.417000 1.00800 0 + 61928 TIP3 12554 TIP3 H2 HT 0.417000 1.00800 0 + 61929 TIP3 12555 TIP3 OH2 OT -0.834000 15.9994 0 + 61930 TIP3 12555 TIP3 H1 HT 0.417000 1.00800 0 + 61931 TIP3 12555 TIP3 H2 HT 0.417000 1.00800 0 + 61932 TIP3 12556 TIP3 OH2 OT -0.834000 15.9994 0 + 61933 TIP3 12556 TIP3 H1 HT 0.417000 1.00800 0 + 61934 TIP3 12556 TIP3 H2 HT 0.417000 1.00800 0 + 61935 TIP3 12557 TIP3 OH2 OT -0.834000 15.9994 0 + 61936 TIP3 12557 TIP3 H1 HT 0.417000 1.00800 0 + 61937 TIP3 12557 TIP3 H2 HT 0.417000 1.00800 0 + 61938 TIP3 12558 TIP3 OH2 OT -0.834000 15.9994 0 + 61939 TIP3 12558 TIP3 H1 HT 0.417000 1.00800 0 + 61940 TIP3 12558 TIP3 H2 HT 0.417000 1.00800 0 + 61941 TIP3 12559 TIP3 OH2 OT -0.834000 15.9994 0 + 61942 TIP3 12559 TIP3 H1 HT 0.417000 1.00800 0 + 61943 TIP3 12559 TIP3 H2 HT 0.417000 1.00800 0 + 61944 TIP3 12560 TIP3 OH2 OT -0.834000 15.9994 0 + 61945 TIP3 12560 TIP3 H1 HT 0.417000 1.00800 0 + 61946 TIP3 12560 TIP3 H2 HT 0.417000 1.00800 0 + 61947 TIP3 12561 TIP3 OH2 OT -0.834000 15.9994 0 + 61948 TIP3 12561 TIP3 H1 HT 0.417000 1.00800 0 + 61949 TIP3 12561 TIP3 H2 HT 0.417000 1.00800 0 + 61950 TIP3 12562 TIP3 OH2 OT -0.834000 15.9994 0 + 61951 TIP3 12562 TIP3 H1 HT 0.417000 1.00800 0 + 61952 TIP3 12562 TIP3 H2 HT 0.417000 1.00800 0 + 61953 TIP3 12563 TIP3 OH2 OT -0.834000 15.9994 0 + 61954 TIP3 12563 TIP3 H1 HT 0.417000 1.00800 0 + 61955 TIP3 12563 TIP3 H2 HT 0.417000 1.00800 0 + 61956 TIP3 12564 TIP3 OH2 OT -0.834000 15.9994 0 + 61957 TIP3 12564 TIP3 H1 HT 0.417000 1.00800 0 + 61958 TIP3 12564 TIP3 H2 HT 0.417000 1.00800 0 + 61959 TIP3 12565 TIP3 OH2 OT -0.834000 15.9994 0 + 61960 TIP3 12565 TIP3 H1 HT 0.417000 1.00800 0 + 61961 TIP3 12565 TIP3 H2 HT 0.417000 1.00800 0 + 61962 TIP3 12566 TIP3 OH2 OT -0.834000 15.9994 0 + 61963 TIP3 12566 TIP3 H1 HT 0.417000 1.00800 0 + 61964 TIP3 12566 TIP3 H2 HT 0.417000 1.00800 0 + 61965 TIP3 12567 TIP3 OH2 OT -0.834000 15.9994 0 + 61966 TIP3 12567 TIP3 H1 HT 0.417000 1.00800 0 + 61967 TIP3 12567 TIP3 H2 HT 0.417000 1.00800 0 + 61968 TIP3 12568 TIP3 OH2 OT -0.834000 15.9994 0 + 61969 TIP3 12568 TIP3 H1 HT 0.417000 1.00800 0 + 61970 TIP3 12568 TIP3 H2 HT 0.417000 1.00800 0 + 61971 TIP3 12569 TIP3 OH2 OT -0.834000 15.9994 0 + 61972 TIP3 12569 TIP3 H1 HT 0.417000 1.00800 0 + 61973 TIP3 12569 TIP3 H2 HT 0.417000 1.00800 0 + 61974 TIP3 12570 TIP3 OH2 OT -0.834000 15.9994 0 + 61975 TIP3 12570 TIP3 H1 HT 0.417000 1.00800 0 + 61976 TIP3 12570 TIP3 H2 HT 0.417000 1.00800 0 + 61977 TIP3 12571 TIP3 OH2 OT -0.834000 15.9994 0 + 61978 TIP3 12571 TIP3 H1 HT 0.417000 1.00800 0 + 61979 TIP3 12571 TIP3 H2 HT 0.417000 1.00800 0 + 61980 TIP3 12572 TIP3 OH2 OT -0.834000 15.9994 0 + 61981 TIP3 12572 TIP3 H1 HT 0.417000 1.00800 0 + 61982 TIP3 12572 TIP3 H2 HT 0.417000 1.00800 0 + 61983 TIP3 12573 TIP3 OH2 OT -0.834000 15.9994 0 + 61984 TIP3 12573 TIP3 H1 HT 0.417000 1.00800 0 + 61985 TIP3 12573 TIP3 H2 HT 0.417000 1.00800 0 + 61986 TIP3 12574 TIP3 OH2 OT -0.834000 15.9994 0 + 61987 TIP3 12574 TIP3 H1 HT 0.417000 1.00800 0 + 61988 TIP3 12574 TIP3 H2 HT 0.417000 1.00800 0 + 61989 TIP3 12575 TIP3 OH2 OT -0.834000 15.9994 0 + 61990 TIP3 12575 TIP3 H1 HT 0.417000 1.00800 0 + 61991 TIP3 12575 TIP3 H2 HT 0.417000 1.00800 0 + 61992 TIP3 12576 TIP3 OH2 OT -0.834000 15.9994 0 + 61993 TIP3 12576 TIP3 H1 HT 0.417000 1.00800 0 + 61994 TIP3 12576 TIP3 H2 HT 0.417000 1.00800 0 + 61995 TIP3 12577 TIP3 OH2 OT -0.834000 15.9994 0 + 61996 TIP3 12577 TIP3 H1 HT 0.417000 1.00800 0 + 61997 TIP3 12577 TIP3 H2 HT 0.417000 1.00800 0 + 61998 TIP3 12578 TIP3 OH2 OT -0.834000 15.9994 0 + 61999 TIP3 12578 TIP3 H1 HT 0.417000 1.00800 0 + 62000 TIP3 12578 TIP3 H2 HT 0.417000 1.00800 0 + 62001 TIP3 12579 TIP3 OH2 OT -0.834000 15.9994 0 + 62002 TIP3 12579 TIP3 H1 HT 0.417000 1.00800 0 + 62003 TIP3 12579 TIP3 H2 HT 0.417000 1.00800 0 + 62004 TIP3 12580 TIP3 OH2 OT -0.834000 15.9994 0 + 62005 TIP3 12580 TIP3 H1 HT 0.417000 1.00800 0 + 62006 TIP3 12580 TIP3 H2 HT 0.417000 1.00800 0 + 62007 TIP3 12581 TIP3 OH2 OT -0.834000 15.9994 0 + 62008 TIP3 12581 TIP3 H1 HT 0.417000 1.00800 0 + 62009 TIP3 12581 TIP3 H2 HT 0.417000 1.00800 0 + 62010 TIP3 12582 TIP3 OH2 OT -0.834000 15.9994 0 + 62011 TIP3 12582 TIP3 H1 HT 0.417000 1.00800 0 + 62012 TIP3 12582 TIP3 H2 HT 0.417000 1.00800 0 + 62013 TIP3 12583 TIP3 OH2 OT -0.834000 15.9994 0 + 62014 TIP3 12583 TIP3 H1 HT 0.417000 1.00800 0 + 62015 TIP3 12583 TIP3 H2 HT 0.417000 1.00800 0 + 62016 TIP3 12584 TIP3 OH2 OT -0.834000 15.9994 0 + 62017 TIP3 12584 TIP3 H1 HT 0.417000 1.00800 0 + 62018 TIP3 12584 TIP3 H2 HT 0.417000 1.00800 0 + 62019 TIP3 12585 TIP3 OH2 OT -0.834000 15.9994 0 + 62020 TIP3 12585 TIP3 H1 HT 0.417000 1.00800 0 + 62021 TIP3 12585 TIP3 H2 HT 0.417000 1.00800 0 + 62022 TIP3 12586 TIP3 OH2 OT -0.834000 15.9994 0 + 62023 TIP3 12586 TIP3 H1 HT 0.417000 1.00800 0 + 62024 TIP3 12586 TIP3 H2 HT 0.417000 1.00800 0 + 62025 TIP3 12587 TIP3 OH2 OT -0.834000 15.9994 0 + 62026 TIP3 12587 TIP3 H1 HT 0.417000 1.00800 0 + 62027 TIP3 12587 TIP3 H2 HT 0.417000 1.00800 0 + 62028 TIP3 12588 TIP3 OH2 OT -0.834000 15.9994 0 + 62029 TIP3 12588 TIP3 H1 HT 0.417000 1.00800 0 + 62030 TIP3 12588 TIP3 H2 HT 0.417000 1.00800 0 + 62031 TIP3 12589 TIP3 OH2 OT -0.834000 15.9994 0 + 62032 TIP3 12589 TIP3 H1 HT 0.417000 1.00800 0 + 62033 TIP3 12589 TIP3 H2 HT 0.417000 1.00800 0 + 62034 TIP3 12590 TIP3 OH2 OT -0.834000 15.9994 0 + 62035 TIP3 12590 TIP3 H1 HT 0.417000 1.00800 0 + 62036 TIP3 12590 TIP3 H2 HT 0.417000 1.00800 0 + 62037 TIP3 12591 TIP3 OH2 OT -0.834000 15.9994 0 + 62038 TIP3 12591 TIP3 H1 HT 0.417000 1.00800 0 + 62039 TIP3 12591 TIP3 H2 HT 0.417000 1.00800 0 + 62040 TIP3 12592 TIP3 OH2 OT -0.834000 15.9994 0 + 62041 TIP3 12592 TIP3 H1 HT 0.417000 1.00800 0 + 62042 TIP3 12592 TIP3 H2 HT 0.417000 1.00800 0 + 62043 TIP3 12593 TIP3 OH2 OT -0.834000 15.9994 0 + 62044 TIP3 12593 TIP3 H1 HT 0.417000 1.00800 0 + 62045 TIP3 12593 TIP3 H2 HT 0.417000 1.00800 0 + 62046 TIP3 12594 TIP3 OH2 OT -0.834000 15.9994 0 + 62047 TIP3 12594 TIP3 H1 HT 0.417000 1.00800 0 + 62048 TIP3 12594 TIP3 H2 HT 0.417000 1.00800 0 + 62049 TIP3 12595 TIP3 OH2 OT -0.834000 15.9994 0 + 62050 TIP3 12595 TIP3 H1 HT 0.417000 1.00800 0 + 62051 TIP3 12595 TIP3 H2 HT 0.417000 1.00800 0 + 62052 TIP3 12596 TIP3 OH2 OT -0.834000 15.9994 0 + 62053 TIP3 12596 TIP3 H1 HT 0.417000 1.00800 0 + 62054 TIP3 12596 TIP3 H2 HT 0.417000 1.00800 0 + 62055 TIP3 12597 TIP3 OH2 OT -0.834000 15.9994 0 + 62056 TIP3 12597 TIP3 H1 HT 0.417000 1.00800 0 + 62057 TIP3 12597 TIP3 H2 HT 0.417000 1.00800 0 + 62058 TIP3 12598 TIP3 OH2 OT -0.834000 15.9994 0 + 62059 TIP3 12598 TIP3 H1 HT 0.417000 1.00800 0 + 62060 TIP3 12598 TIP3 H2 HT 0.417000 1.00800 0 + 62061 TIP3 12599 TIP3 OH2 OT -0.834000 15.9994 0 + 62062 TIP3 12599 TIP3 H1 HT 0.417000 1.00800 0 + 62063 TIP3 12599 TIP3 H2 HT 0.417000 1.00800 0 + 62064 TIP3 12600 TIP3 OH2 OT -0.834000 15.9994 0 + 62065 TIP3 12600 TIP3 H1 HT 0.417000 1.00800 0 + 62066 TIP3 12600 TIP3 H2 HT 0.417000 1.00800 0 + 62067 TIP3 12601 TIP3 OH2 OT -0.834000 15.9994 0 + 62068 TIP3 12601 TIP3 H1 HT 0.417000 1.00800 0 + 62069 TIP3 12601 TIP3 H2 HT 0.417000 1.00800 0 + 62070 TIP3 12602 TIP3 OH2 OT -0.834000 15.9994 0 + 62071 TIP3 12602 TIP3 H1 HT 0.417000 1.00800 0 + 62072 TIP3 12602 TIP3 H2 HT 0.417000 1.00800 0 + 62073 TIP3 12603 TIP3 OH2 OT -0.834000 15.9994 0 + 62074 TIP3 12603 TIP3 H1 HT 0.417000 1.00800 0 + 62075 TIP3 12603 TIP3 H2 HT 0.417000 1.00800 0 + 62076 TIP3 12604 TIP3 OH2 OT -0.834000 15.9994 0 + 62077 TIP3 12604 TIP3 H1 HT 0.417000 1.00800 0 + 62078 TIP3 12604 TIP3 H2 HT 0.417000 1.00800 0 + 62079 TIP3 12605 TIP3 OH2 OT -0.834000 15.9994 0 + 62080 TIP3 12605 TIP3 H1 HT 0.417000 1.00800 0 + 62081 TIP3 12605 TIP3 H2 HT 0.417000 1.00800 0 + 62082 TIP3 12606 TIP3 OH2 OT -0.834000 15.9994 0 + 62083 TIP3 12606 TIP3 H1 HT 0.417000 1.00800 0 + 62084 TIP3 12606 TIP3 H2 HT 0.417000 1.00800 0 + 62085 TIP3 12607 TIP3 OH2 OT -0.834000 15.9994 0 + 62086 TIP3 12607 TIP3 H1 HT 0.417000 1.00800 0 + 62087 TIP3 12607 TIP3 H2 HT 0.417000 1.00800 0 + 62088 TIP3 12608 TIP3 OH2 OT -0.834000 15.9994 0 + 62089 TIP3 12608 TIP3 H1 HT 0.417000 1.00800 0 + 62090 TIP3 12608 TIP3 H2 HT 0.417000 1.00800 0 + 62091 TIP3 12609 TIP3 OH2 OT -0.834000 15.9994 0 + 62092 TIP3 12609 TIP3 H1 HT 0.417000 1.00800 0 + 62093 TIP3 12609 TIP3 H2 HT 0.417000 1.00800 0 + 62094 TIP3 12610 TIP3 OH2 OT -0.834000 15.9994 0 + 62095 TIP3 12610 TIP3 H1 HT 0.417000 1.00800 0 + 62096 TIP3 12610 TIP3 H2 HT 0.417000 1.00800 0 + 62097 TIP3 12611 TIP3 OH2 OT -0.834000 15.9994 0 + 62098 TIP3 12611 TIP3 H1 HT 0.417000 1.00800 0 + 62099 TIP3 12611 TIP3 H2 HT 0.417000 1.00800 0 + 62100 TIP3 12612 TIP3 OH2 OT -0.834000 15.9994 0 + 62101 TIP3 12612 TIP3 H1 HT 0.417000 1.00800 0 + 62102 TIP3 12612 TIP3 H2 HT 0.417000 1.00800 0 + 62103 TIP3 12613 TIP3 OH2 OT -0.834000 15.9994 0 + 62104 TIP3 12613 TIP3 H1 HT 0.417000 1.00800 0 + 62105 TIP3 12613 TIP3 H2 HT 0.417000 1.00800 0 + 62106 TIP3 12614 TIP3 OH2 OT -0.834000 15.9994 0 + 62107 TIP3 12614 TIP3 H1 HT 0.417000 1.00800 0 + 62108 TIP3 12614 TIP3 H2 HT 0.417000 1.00800 0 + 62109 TIP3 12615 TIP3 OH2 OT -0.834000 15.9994 0 + 62110 TIP3 12615 TIP3 H1 HT 0.417000 1.00800 0 + 62111 TIP3 12615 TIP3 H2 HT 0.417000 1.00800 0 + 62112 TIP3 12616 TIP3 OH2 OT -0.834000 15.9994 0 + 62113 TIP3 12616 TIP3 H1 HT 0.417000 1.00800 0 + 62114 TIP3 12616 TIP3 H2 HT 0.417000 1.00800 0 + 62115 TIP3 12617 TIP3 OH2 OT -0.834000 15.9994 0 + 62116 TIP3 12617 TIP3 H1 HT 0.417000 1.00800 0 + 62117 TIP3 12617 TIP3 H2 HT 0.417000 1.00800 0 + 62118 TIP3 12618 TIP3 OH2 OT -0.834000 15.9994 0 + 62119 TIP3 12618 TIP3 H1 HT 0.417000 1.00800 0 + 62120 TIP3 12618 TIP3 H2 HT 0.417000 1.00800 0 + 62121 TIP3 12619 TIP3 OH2 OT -0.834000 15.9994 0 + 62122 TIP3 12619 TIP3 H1 HT 0.417000 1.00800 0 + 62123 TIP3 12619 TIP3 H2 HT 0.417000 1.00800 0 + 62124 TIP3 12620 TIP3 OH2 OT -0.834000 15.9994 0 + 62125 TIP3 12620 TIP3 H1 HT 0.417000 1.00800 0 + 62126 TIP3 12620 TIP3 H2 HT 0.417000 1.00800 0 + 62127 TIP3 12621 TIP3 OH2 OT -0.834000 15.9994 0 + 62128 TIP3 12621 TIP3 H1 HT 0.417000 1.00800 0 + 62129 TIP3 12621 TIP3 H2 HT 0.417000 1.00800 0 + 62130 TIP3 12622 TIP3 OH2 OT -0.834000 15.9994 0 + 62131 TIP3 12622 TIP3 H1 HT 0.417000 1.00800 0 + 62132 TIP3 12622 TIP3 H2 HT 0.417000 1.00800 0 + 62133 TIP3 12623 TIP3 OH2 OT -0.834000 15.9994 0 + 62134 TIP3 12623 TIP3 H1 HT 0.417000 1.00800 0 + 62135 TIP3 12623 TIP3 H2 HT 0.417000 1.00800 0 + 62136 TIP3 12624 TIP3 OH2 OT -0.834000 15.9994 0 + 62137 TIP3 12624 TIP3 H1 HT 0.417000 1.00800 0 + 62138 TIP3 12624 TIP3 H2 HT 0.417000 1.00800 0 + 62139 TIP3 12625 TIP3 OH2 OT -0.834000 15.9994 0 + 62140 TIP3 12625 TIP3 H1 HT 0.417000 1.00800 0 + 62141 TIP3 12625 TIP3 H2 HT 0.417000 1.00800 0 + 62142 TIP3 12626 TIP3 OH2 OT -0.834000 15.9994 0 + 62143 TIP3 12626 TIP3 H1 HT 0.417000 1.00800 0 + 62144 TIP3 12626 TIP3 H2 HT 0.417000 1.00800 0 + 62145 TIP3 12627 TIP3 OH2 OT -0.834000 15.9994 0 + 62146 TIP3 12627 TIP3 H1 HT 0.417000 1.00800 0 + 62147 TIP3 12627 TIP3 H2 HT 0.417000 1.00800 0 + 62148 TIP3 12628 TIP3 OH2 OT -0.834000 15.9994 0 + 62149 TIP3 12628 TIP3 H1 HT 0.417000 1.00800 0 + 62150 TIP3 12628 TIP3 H2 HT 0.417000 1.00800 0 + 62151 TIP3 12629 TIP3 OH2 OT -0.834000 15.9994 0 + 62152 TIP3 12629 TIP3 H1 HT 0.417000 1.00800 0 + 62153 TIP3 12629 TIP3 H2 HT 0.417000 1.00800 0 + 62154 TIP3 12630 TIP3 OH2 OT -0.834000 15.9994 0 + 62155 TIP3 12630 TIP3 H1 HT 0.417000 1.00800 0 + 62156 TIP3 12630 TIP3 H2 HT 0.417000 1.00800 0 + 62157 TIP3 12631 TIP3 OH2 OT -0.834000 15.9994 0 + 62158 TIP3 12631 TIP3 H1 HT 0.417000 1.00800 0 + 62159 TIP3 12631 TIP3 H2 HT 0.417000 1.00800 0 + 62160 TIP3 12632 TIP3 OH2 OT -0.834000 15.9994 0 + 62161 TIP3 12632 TIP3 H1 HT 0.417000 1.00800 0 + 62162 TIP3 12632 TIP3 H2 HT 0.417000 1.00800 0 + 62163 TIP3 12633 TIP3 OH2 OT -0.834000 15.9994 0 + 62164 TIP3 12633 TIP3 H1 HT 0.417000 1.00800 0 + 62165 TIP3 12633 TIP3 H2 HT 0.417000 1.00800 0 + 62166 TIP3 12634 TIP3 OH2 OT -0.834000 15.9994 0 + 62167 TIP3 12634 TIP3 H1 HT 0.417000 1.00800 0 + 62168 TIP3 12634 TIP3 H2 HT 0.417000 1.00800 0 + 62169 TIP3 12635 TIP3 OH2 OT -0.834000 15.9994 0 + 62170 TIP3 12635 TIP3 H1 HT 0.417000 1.00800 0 + 62171 TIP3 12635 TIP3 H2 HT 0.417000 1.00800 0 + 62172 TIP3 12636 TIP3 OH2 OT -0.834000 15.9994 0 + 62173 TIP3 12636 TIP3 H1 HT 0.417000 1.00800 0 + 62174 TIP3 12636 TIP3 H2 HT 0.417000 1.00800 0 + 62175 TIP3 12637 TIP3 OH2 OT -0.834000 15.9994 0 + 62176 TIP3 12637 TIP3 H1 HT 0.417000 1.00800 0 + 62177 TIP3 12637 TIP3 H2 HT 0.417000 1.00800 0 + 62178 TIP3 12638 TIP3 OH2 OT -0.834000 15.9994 0 + 62179 TIP3 12638 TIP3 H1 HT 0.417000 1.00800 0 + 62180 TIP3 12638 TIP3 H2 HT 0.417000 1.00800 0 + 62181 TIP3 12639 TIP3 OH2 OT -0.834000 15.9994 0 + 62182 TIP3 12639 TIP3 H1 HT 0.417000 1.00800 0 + 62183 TIP3 12639 TIP3 H2 HT 0.417000 1.00800 0 + 62184 TIP3 12640 TIP3 OH2 OT -0.834000 15.9994 0 + 62185 TIP3 12640 TIP3 H1 HT 0.417000 1.00800 0 + 62186 TIP3 12640 TIP3 H2 HT 0.417000 1.00800 0 + 62187 TIP3 12641 TIP3 OH2 OT -0.834000 15.9994 0 + 62188 TIP3 12641 TIP3 H1 HT 0.417000 1.00800 0 + 62189 TIP3 12641 TIP3 H2 HT 0.417000 1.00800 0 + 62190 TIP3 12642 TIP3 OH2 OT -0.834000 15.9994 0 + 62191 TIP3 12642 TIP3 H1 HT 0.417000 1.00800 0 + 62192 TIP3 12642 TIP3 H2 HT 0.417000 1.00800 0 + 62193 TIP3 12643 TIP3 OH2 OT -0.834000 15.9994 0 + 62194 TIP3 12643 TIP3 H1 HT 0.417000 1.00800 0 + 62195 TIP3 12643 TIP3 H2 HT 0.417000 1.00800 0 + 62196 TIP3 12644 TIP3 OH2 OT -0.834000 15.9994 0 + 62197 TIP3 12644 TIP3 H1 HT 0.417000 1.00800 0 + 62198 TIP3 12644 TIP3 H2 HT 0.417000 1.00800 0 + 62199 TIP3 12645 TIP3 OH2 OT -0.834000 15.9994 0 + 62200 TIP3 12645 TIP3 H1 HT 0.417000 1.00800 0 + 62201 TIP3 12645 TIP3 H2 HT 0.417000 1.00800 0 + 62202 TIP3 12646 TIP3 OH2 OT -0.834000 15.9994 0 + 62203 TIP3 12646 TIP3 H1 HT 0.417000 1.00800 0 + 62204 TIP3 12646 TIP3 H2 HT 0.417000 1.00800 0 + 62205 TIP3 12647 TIP3 OH2 OT -0.834000 15.9994 0 + 62206 TIP3 12647 TIP3 H1 HT 0.417000 1.00800 0 + 62207 TIP3 12647 TIP3 H2 HT 0.417000 1.00800 0 + 62208 TIP3 12648 TIP3 OH2 OT -0.834000 15.9994 0 + 62209 TIP3 12648 TIP3 H1 HT 0.417000 1.00800 0 + 62210 TIP3 12648 TIP3 H2 HT 0.417000 1.00800 0 + 62211 TIP3 12649 TIP3 OH2 OT -0.834000 15.9994 0 + 62212 TIP3 12649 TIP3 H1 HT 0.417000 1.00800 0 + 62213 TIP3 12649 TIP3 H2 HT 0.417000 1.00800 0 + 62214 TIP3 12650 TIP3 OH2 OT -0.834000 15.9994 0 + 62215 TIP3 12650 TIP3 H1 HT 0.417000 1.00800 0 + 62216 TIP3 12650 TIP3 H2 HT 0.417000 1.00800 0 + 62217 TIP3 12651 TIP3 OH2 OT -0.834000 15.9994 0 + 62218 TIP3 12651 TIP3 H1 HT 0.417000 1.00800 0 + 62219 TIP3 12651 TIP3 H2 HT 0.417000 1.00800 0 + 62220 TIP3 12652 TIP3 OH2 OT -0.834000 15.9994 0 + 62221 TIP3 12652 TIP3 H1 HT 0.417000 1.00800 0 + 62222 TIP3 12652 TIP3 H2 HT 0.417000 1.00800 0 + 62223 TIP3 12653 TIP3 OH2 OT -0.834000 15.9994 0 + 62224 TIP3 12653 TIP3 H1 HT 0.417000 1.00800 0 + 62225 TIP3 12653 TIP3 H2 HT 0.417000 1.00800 0 + 62226 TIP3 12654 TIP3 OH2 OT -0.834000 15.9994 0 + 62227 TIP3 12654 TIP3 H1 HT 0.417000 1.00800 0 + 62228 TIP3 12654 TIP3 H2 HT 0.417000 1.00800 0 + 62229 TIP3 12655 TIP3 OH2 OT -0.834000 15.9994 0 + 62230 TIP3 12655 TIP3 H1 HT 0.417000 1.00800 0 + 62231 TIP3 12655 TIP3 H2 HT 0.417000 1.00800 0 + 62232 TIP3 12656 TIP3 OH2 OT -0.834000 15.9994 0 + 62233 TIP3 12656 TIP3 H1 HT 0.417000 1.00800 0 + 62234 TIP3 12656 TIP3 H2 HT 0.417000 1.00800 0 + 62235 TIP3 12657 TIP3 OH2 OT -0.834000 15.9994 0 + 62236 TIP3 12657 TIP3 H1 HT 0.417000 1.00800 0 + 62237 TIP3 12657 TIP3 H2 HT 0.417000 1.00800 0 + 62238 TIP3 12658 TIP3 OH2 OT -0.834000 15.9994 0 + 62239 TIP3 12658 TIP3 H1 HT 0.417000 1.00800 0 + 62240 TIP3 12658 TIP3 H2 HT 0.417000 1.00800 0 + 62241 TIP3 12659 TIP3 OH2 OT -0.834000 15.9994 0 + 62242 TIP3 12659 TIP3 H1 HT 0.417000 1.00800 0 + 62243 TIP3 12659 TIP3 H2 HT 0.417000 1.00800 0 + 62244 TIP3 12660 TIP3 OH2 OT -0.834000 15.9994 0 + 62245 TIP3 12660 TIP3 H1 HT 0.417000 1.00800 0 + 62246 TIP3 12660 TIP3 H2 HT 0.417000 1.00800 0 + 62247 TIP3 12661 TIP3 OH2 OT -0.834000 15.9994 0 + 62248 TIP3 12661 TIP3 H1 HT 0.417000 1.00800 0 + 62249 TIP3 12661 TIP3 H2 HT 0.417000 1.00800 0 + 62250 TIP3 12662 TIP3 OH2 OT -0.834000 15.9994 0 + 62251 TIP3 12662 TIP3 H1 HT 0.417000 1.00800 0 + 62252 TIP3 12662 TIP3 H2 HT 0.417000 1.00800 0 + 62253 TIP3 12663 TIP3 OH2 OT -0.834000 15.9994 0 + 62254 TIP3 12663 TIP3 H1 HT 0.417000 1.00800 0 + 62255 TIP3 12663 TIP3 H2 HT 0.417000 1.00800 0 + 62256 TIP3 12664 TIP3 OH2 OT -0.834000 15.9994 0 + 62257 TIP3 12664 TIP3 H1 HT 0.417000 1.00800 0 + 62258 TIP3 12664 TIP3 H2 HT 0.417000 1.00800 0 + 62259 TIP3 12665 TIP3 OH2 OT -0.834000 15.9994 0 + 62260 TIP3 12665 TIP3 H1 HT 0.417000 1.00800 0 + 62261 TIP3 12665 TIP3 H2 HT 0.417000 1.00800 0 + 62262 TIP3 12666 TIP3 OH2 OT -0.834000 15.9994 0 + 62263 TIP3 12666 TIP3 H1 HT 0.417000 1.00800 0 + 62264 TIP3 12666 TIP3 H2 HT 0.417000 1.00800 0 + 62265 TIP3 12667 TIP3 OH2 OT -0.834000 15.9994 0 + 62266 TIP3 12667 TIP3 H1 HT 0.417000 1.00800 0 + 62267 TIP3 12667 TIP3 H2 HT 0.417000 1.00800 0 + 62268 TIP3 12668 TIP3 OH2 OT -0.834000 15.9994 0 + 62269 TIP3 12668 TIP3 H1 HT 0.417000 1.00800 0 + 62270 TIP3 12668 TIP3 H2 HT 0.417000 1.00800 0 + 62271 TIP3 12669 TIP3 OH2 OT -0.834000 15.9994 0 + 62272 TIP3 12669 TIP3 H1 HT 0.417000 1.00800 0 + 62273 TIP3 12669 TIP3 H2 HT 0.417000 1.00800 0 + 62274 TIP3 12670 TIP3 OH2 OT -0.834000 15.9994 0 + 62275 TIP3 12670 TIP3 H1 HT 0.417000 1.00800 0 + 62276 TIP3 12670 TIP3 H2 HT 0.417000 1.00800 0 + 62277 TIP3 12671 TIP3 OH2 OT -0.834000 15.9994 0 + 62278 TIP3 12671 TIP3 H1 HT 0.417000 1.00800 0 + 62279 TIP3 12671 TIP3 H2 HT 0.417000 1.00800 0 + 62280 TIP3 12672 TIP3 OH2 OT -0.834000 15.9994 0 + 62281 TIP3 12672 TIP3 H1 HT 0.417000 1.00800 0 + 62282 TIP3 12672 TIP3 H2 HT 0.417000 1.00800 0 + 62283 TIP3 12673 TIP3 OH2 OT -0.834000 15.9994 0 + 62284 TIP3 12673 TIP3 H1 HT 0.417000 1.00800 0 + 62285 TIP3 12673 TIP3 H2 HT 0.417000 1.00800 0 + 62286 TIP3 12674 TIP3 OH2 OT -0.834000 15.9994 0 + 62287 TIP3 12674 TIP3 H1 HT 0.417000 1.00800 0 + 62288 TIP3 12674 TIP3 H2 HT 0.417000 1.00800 0 + 62289 TIP3 12675 TIP3 OH2 OT -0.834000 15.9994 0 + 62290 TIP3 12675 TIP3 H1 HT 0.417000 1.00800 0 + 62291 TIP3 12675 TIP3 H2 HT 0.417000 1.00800 0 + 62292 TIP3 12676 TIP3 OH2 OT -0.834000 15.9994 0 + 62293 TIP3 12676 TIP3 H1 HT 0.417000 1.00800 0 + 62294 TIP3 12676 TIP3 H2 HT 0.417000 1.00800 0 + 62295 TIP3 12677 TIP3 OH2 OT -0.834000 15.9994 0 + 62296 TIP3 12677 TIP3 H1 HT 0.417000 1.00800 0 + 62297 TIP3 12677 TIP3 H2 HT 0.417000 1.00800 0 + 62298 TIP3 12678 TIP3 OH2 OT -0.834000 15.9994 0 + 62299 TIP3 12678 TIP3 H1 HT 0.417000 1.00800 0 + 62300 TIP3 12678 TIP3 H2 HT 0.417000 1.00800 0 + 62301 TIP3 12679 TIP3 OH2 OT -0.834000 15.9994 0 + 62302 TIP3 12679 TIP3 H1 HT 0.417000 1.00800 0 + 62303 TIP3 12679 TIP3 H2 HT 0.417000 1.00800 0 + 62304 TIP3 12680 TIP3 OH2 OT -0.834000 15.9994 0 + 62305 TIP3 12680 TIP3 H1 HT 0.417000 1.00800 0 + 62306 TIP3 12680 TIP3 H2 HT 0.417000 1.00800 0 + 62307 TIP3 12681 TIP3 OH2 OT -0.834000 15.9994 0 + 62308 TIP3 12681 TIP3 H1 HT 0.417000 1.00800 0 + 62309 TIP3 12681 TIP3 H2 HT 0.417000 1.00800 0 + 62310 TIP3 12682 TIP3 OH2 OT -0.834000 15.9994 0 + 62311 TIP3 12682 TIP3 H1 HT 0.417000 1.00800 0 + 62312 TIP3 12682 TIP3 H2 HT 0.417000 1.00800 0 + 62313 TIP3 12683 TIP3 OH2 OT -0.834000 15.9994 0 + 62314 TIP3 12683 TIP3 H1 HT 0.417000 1.00800 0 + 62315 TIP3 12683 TIP3 H2 HT 0.417000 1.00800 0 + 62316 TIP3 12684 TIP3 OH2 OT -0.834000 15.9994 0 + 62317 TIP3 12684 TIP3 H1 HT 0.417000 1.00800 0 + 62318 TIP3 12684 TIP3 H2 HT 0.417000 1.00800 0 + 62319 TIP3 12685 TIP3 OH2 OT -0.834000 15.9994 0 + 62320 TIP3 12685 TIP3 H1 HT 0.417000 1.00800 0 + 62321 TIP3 12685 TIP3 H2 HT 0.417000 1.00800 0 + 62322 TIP3 12686 TIP3 OH2 OT -0.834000 15.9994 0 + 62323 TIP3 12686 TIP3 H1 HT 0.417000 1.00800 0 + 62324 TIP3 12686 TIP3 H2 HT 0.417000 1.00800 0 + 62325 TIP3 12687 TIP3 OH2 OT -0.834000 15.9994 0 + 62326 TIP3 12687 TIP3 H1 HT 0.417000 1.00800 0 + 62327 TIP3 12687 TIP3 H2 HT 0.417000 1.00800 0 + 62328 TIP3 12688 TIP3 OH2 OT -0.834000 15.9994 0 + 62329 TIP3 12688 TIP3 H1 HT 0.417000 1.00800 0 + 62330 TIP3 12688 TIP3 H2 HT 0.417000 1.00800 0 + 62331 TIP3 12689 TIP3 OH2 OT -0.834000 15.9994 0 + 62332 TIP3 12689 TIP3 H1 HT 0.417000 1.00800 0 + 62333 TIP3 12689 TIP3 H2 HT 0.417000 1.00800 0 + 62334 TIP3 12690 TIP3 OH2 OT -0.834000 15.9994 0 + 62335 TIP3 12690 TIP3 H1 HT 0.417000 1.00800 0 + 62336 TIP3 12690 TIP3 H2 HT 0.417000 1.00800 0 + 62337 TIP3 12691 TIP3 OH2 OT -0.834000 15.9994 0 + 62338 TIP3 12691 TIP3 H1 HT 0.417000 1.00800 0 + 62339 TIP3 12691 TIP3 H2 HT 0.417000 1.00800 0 + 62340 TIP3 12692 TIP3 OH2 OT -0.834000 15.9994 0 + 62341 TIP3 12692 TIP3 H1 HT 0.417000 1.00800 0 + 62342 TIP3 12692 TIP3 H2 HT 0.417000 1.00800 0 + 62343 TIP3 12693 TIP3 OH2 OT -0.834000 15.9994 0 + 62344 TIP3 12693 TIP3 H1 HT 0.417000 1.00800 0 + 62345 TIP3 12693 TIP3 H2 HT 0.417000 1.00800 0 + 62346 TIP3 12694 TIP3 OH2 OT -0.834000 15.9994 0 + 62347 TIP3 12694 TIP3 H1 HT 0.417000 1.00800 0 + 62348 TIP3 12694 TIP3 H2 HT 0.417000 1.00800 0 + 62349 TIP3 12695 TIP3 OH2 OT -0.834000 15.9994 0 + 62350 TIP3 12695 TIP3 H1 HT 0.417000 1.00800 0 + 62351 TIP3 12695 TIP3 H2 HT 0.417000 1.00800 0 + 62352 TIP3 12696 TIP3 OH2 OT -0.834000 15.9994 0 + 62353 TIP3 12696 TIP3 H1 HT 0.417000 1.00800 0 + 62354 TIP3 12696 TIP3 H2 HT 0.417000 1.00800 0 + 62355 TIP3 12697 TIP3 OH2 OT -0.834000 15.9994 0 + 62356 TIP3 12697 TIP3 H1 HT 0.417000 1.00800 0 + 62357 TIP3 12697 TIP3 H2 HT 0.417000 1.00800 0 + 62358 TIP3 12698 TIP3 OH2 OT -0.834000 15.9994 0 + 62359 TIP3 12698 TIP3 H1 HT 0.417000 1.00800 0 + 62360 TIP3 12698 TIP3 H2 HT 0.417000 1.00800 0 + 62361 TIP3 12699 TIP3 OH2 OT -0.834000 15.9994 0 + 62362 TIP3 12699 TIP3 H1 HT 0.417000 1.00800 0 + 62363 TIP3 12699 TIP3 H2 HT 0.417000 1.00800 0 + 62364 TIP3 12700 TIP3 OH2 OT -0.834000 15.9994 0 + 62365 TIP3 12700 TIP3 H1 HT 0.417000 1.00800 0 + 62366 TIP3 12700 TIP3 H2 HT 0.417000 1.00800 0 + 62367 TIP3 12701 TIP3 OH2 OT -0.834000 15.9994 0 + 62368 TIP3 12701 TIP3 H1 HT 0.417000 1.00800 0 + 62369 TIP3 12701 TIP3 H2 HT 0.417000 1.00800 0 + 62370 TIP3 12702 TIP3 OH2 OT -0.834000 15.9994 0 + 62371 TIP3 12702 TIP3 H1 HT 0.417000 1.00800 0 + 62372 TIP3 12702 TIP3 H2 HT 0.417000 1.00800 0 + 62373 TIP3 12703 TIP3 OH2 OT -0.834000 15.9994 0 + 62374 TIP3 12703 TIP3 H1 HT 0.417000 1.00800 0 + 62375 TIP3 12703 TIP3 H2 HT 0.417000 1.00800 0 + 62376 TIP3 12704 TIP3 OH2 OT -0.834000 15.9994 0 + 62377 TIP3 12704 TIP3 H1 HT 0.417000 1.00800 0 + 62378 TIP3 12704 TIP3 H2 HT 0.417000 1.00800 0 + 62379 TIP3 12705 TIP3 OH2 OT -0.834000 15.9994 0 + 62380 TIP3 12705 TIP3 H1 HT 0.417000 1.00800 0 + 62381 TIP3 12705 TIP3 H2 HT 0.417000 1.00800 0 + 62382 TIP3 12706 TIP3 OH2 OT -0.834000 15.9994 0 + 62383 TIP3 12706 TIP3 H1 HT 0.417000 1.00800 0 + 62384 TIP3 12706 TIP3 H2 HT 0.417000 1.00800 0 + 62385 TIP3 12707 TIP3 OH2 OT -0.834000 15.9994 0 + 62386 TIP3 12707 TIP3 H1 HT 0.417000 1.00800 0 + 62387 TIP3 12707 TIP3 H2 HT 0.417000 1.00800 0 + 62388 TIP3 12708 TIP3 OH2 OT -0.834000 15.9994 0 + 62389 TIP3 12708 TIP3 H1 HT 0.417000 1.00800 0 + 62390 TIP3 12708 TIP3 H2 HT 0.417000 1.00800 0 + 62391 TIP3 12709 TIP3 OH2 OT -0.834000 15.9994 0 + 62392 TIP3 12709 TIP3 H1 HT 0.417000 1.00800 0 + 62393 TIP3 12709 TIP3 H2 HT 0.417000 1.00800 0 + 62394 TIP3 12710 TIP3 OH2 OT -0.834000 15.9994 0 + 62395 TIP3 12710 TIP3 H1 HT 0.417000 1.00800 0 + 62396 TIP3 12710 TIP3 H2 HT 0.417000 1.00800 0 + 62397 TIP3 12711 TIP3 OH2 OT -0.834000 15.9994 0 + 62398 TIP3 12711 TIP3 H1 HT 0.417000 1.00800 0 + 62399 TIP3 12711 TIP3 H2 HT 0.417000 1.00800 0 + 62400 TIP3 12712 TIP3 OH2 OT -0.834000 15.9994 0 + 62401 TIP3 12712 TIP3 H1 HT 0.417000 1.00800 0 + 62402 TIP3 12712 TIP3 H2 HT 0.417000 1.00800 0 + 62403 TIP3 12713 TIP3 OH2 OT -0.834000 15.9994 0 + 62404 TIP3 12713 TIP3 H1 HT 0.417000 1.00800 0 + 62405 TIP3 12713 TIP3 H2 HT 0.417000 1.00800 0 + 62406 TIP3 12714 TIP3 OH2 OT -0.834000 15.9994 0 + 62407 TIP3 12714 TIP3 H1 HT 0.417000 1.00800 0 + 62408 TIP3 12714 TIP3 H2 HT 0.417000 1.00800 0 + 62409 TIP3 12715 TIP3 OH2 OT -0.834000 15.9994 0 + 62410 TIP3 12715 TIP3 H1 HT 0.417000 1.00800 0 + 62411 TIP3 12715 TIP3 H2 HT 0.417000 1.00800 0 + 62412 TIP3 12716 TIP3 OH2 OT -0.834000 15.9994 0 + 62413 TIP3 12716 TIP3 H1 HT 0.417000 1.00800 0 + 62414 TIP3 12716 TIP3 H2 HT 0.417000 1.00800 0 + 62415 TIP3 12717 TIP3 OH2 OT -0.834000 15.9994 0 + 62416 TIP3 12717 TIP3 H1 HT 0.417000 1.00800 0 + 62417 TIP3 12717 TIP3 H2 HT 0.417000 1.00800 0 + 62418 TIP3 12718 TIP3 OH2 OT -0.834000 15.9994 0 + 62419 TIP3 12718 TIP3 H1 HT 0.417000 1.00800 0 + 62420 TIP3 12718 TIP3 H2 HT 0.417000 1.00800 0 + 62421 TIP3 12719 TIP3 OH2 OT -0.834000 15.9994 0 + 62422 TIP3 12719 TIP3 H1 HT 0.417000 1.00800 0 + 62423 TIP3 12719 TIP3 H2 HT 0.417000 1.00800 0 + 62424 TIP3 12720 TIP3 OH2 OT -0.834000 15.9994 0 + 62425 TIP3 12720 TIP3 H1 HT 0.417000 1.00800 0 + 62426 TIP3 12720 TIP3 H2 HT 0.417000 1.00800 0 + 62427 TIP3 12721 TIP3 OH2 OT -0.834000 15.9994 0 + 62428 TIP3 12721 TIP3 H1 HT 0.417000 1.00800 0 + 62429 TIP3 12721 TIP3 H2 HT 0.417000 1.00800 0 + 62430 TIP3 12722 TIP3 OH2 OT -0.834000 15.9994 0 + 62431 TIP3 12722 TIP3 H1 HT 0.417000 1.00800 0 + 62432 TIP3 12722 TIP3 H2 HT 0.417000 1.00800 0 + 62433 TIP3 12723 TIP3 OH2 OT -0.834000 15.9994 0 + 62434 TIP3 12723 TIP3 H1 HT 0.417000 1.00800 0 + 62435 TIP3 12723 TIP3 H2 HT 0.417000 1.00800 0 + 62436 TIP3 12724 TIP3 OH2 OT -0.834000 15.9994 0 + 62437 TIP3 12724 TIP3 H1 HT 0.417000 1.00800 0 + 62438 TIP3 12724 TIP3 H2 HT 0.417000 1.00800 0 + 62439 TIP3 12725 TIP3 OH2 OT -0.834000 15.9994 0 + 62440 TIP3 12725 TIP3 H1 HT 0.417000 1.00800 0 + 62441 TIP3 12725 TIP3 H2 HT 0.417000 1.00800 0 + 62442 TIP3 12726 TIP3 OH2 OT -0.834000 15.9994 0 + 62443 TIP3 12726 TIP3 H1 HT 0.417000 1.00800 0 + 62444 TIP3 12726 TIP3 H2 HT 0.417000 1.00800 0 + 62445 TIP3 12727 TIP3 OH2 OT -0.834000 15.9994 0 + 62446 TIP3 12727 TIP3 H1 HT 0.417000 1.00800 0 + 62447 TIP3 12727 TIP3 H2 HT 0.417000 1.00800 0 + 62448 TIP3 12728 TIP3 OH2 OT -0.834000 15.9994 0 + 62449 TIP3 12728 TIP3 H1 HT 0.417000 1.00800 0 + 62450 TIP3 12728 TIP3 H2 HT 0.417000 1.00800 0 + 62451 TIP3 12729 TIP3 OH2 OT -0.834000 15.9994 0 + 62452 TIP3 12729 TIP3 H1 HT 0.417000 1.00800 0 + 62453 TIP3 12729 TIP3 H2 HT 0.417000 1.00800 0 + 62454 TIP3 12730 TIP3 OH2 OT -0.834000 15.9994 0 + 62455 TIP3 12730 TIP3 H1 HT 0.417000 1.00800 0 + 62456 TIP3 12730 TIP3 H2 HT 0.417000 1.00800 0 + 62457 TIP3 12731 TIP3 OH2 OT -0.834000 15.9994 0 + 62458 TIP3 12731 TIP3 H1 HT 0.417000 1.00800 0 + 62459 TIP3 12731 TIP3 H2 HT 0.417000 1.00800 0 + 62460 TIP3 12732 TIP3 OH2 OT -0.834000 15.9994 0 + 62461 TIP3 12732 TIP3 H1 HT 0.417000 1.00800 0 + 62462 TIP3 12732 TIP3 H2 HT 0.417000 1.00800 0 + 62463 TIP3 12733 TIP3 OH2 OT -0.834000 15.9994 0 + 62464 TIP3 12733 TIP3 H1 HT 0.417000 1.00800 0 + 62465 TIP3 12733 TIP3 H2 HT 0.417000 1.00800 0 + 62466 TIP3 12734 TIP3 OH2 OT -0.834000 15.9994 0 + 62467 TIP3 12734 TIP3 H1 HT 0.417000 1.00800 0 + 62468 TIP3 12734 TIP3 H2 HT 0.417000 1.00800 0 + 62469 TIP3 12735 TIP3 OH2 OT -0.834000 15.9994 0 + 62470 TIP3 12735 TIP3 H1 HT 0.417000 1.00800 0 + 62471 TIP3 12735 TIP3 H2 HT 0.417000 1.00800 0 + 62472 TIP3 12736 TIP3 OH2 OT -0.834000 15.9994 0 + 62473 TIP3 12736 TIP3 H1 HT 0.417000 1.00800 0 + 62474 TIP3 12736 TIP3 H2 HT 0.417000 1.00800 0 + 62475 TIP3 12737 TIP3 OH2 OT -0.834000 15.9994 0 + 62476 TIP3 12737 TIP3 H1 HT 0.417000 1.00800 0 + 62477 TIP3 12737 TIP3 H2 HT 0.417000 1.00800 0 + 62478 TIP3 12738 TIP3 OH2 OT -0.834000 15.9994 0 + 62479 TIP3 12738 TIP3 H1 HT 0.417000 1.00800 0 + 62480 TIP3 12738 TIP3 H2 HT 0.417000 1.00800 0 + 62481 TIP3 12739 TIP3 OH2 OT -0.834000 15.9994 0 + 62482 TIP3 12739 TIP3 H1 HT 0.417000 1.00800 0 + 62483 TIP3 12739 TIP3 H2 HT 0.417000 1.00800 0 + 62484 TIP3 12740 TIP3 OH2 OT -0.834000 15.9994 0 + 62485 TIP3 12740 TIP3 H1 HT 0.417000 1.00800 0 + 62486 TIP3 12740 TIP3 H2 HT 0.417000 1.00800 0 + 62487 TIP3 12741 TIP3 OH2 OT -0.834000 15.9994 0 + 62488 TIP3 12741 TIP3 H1 HT 0.417000 1.00800 0 + 62489 TIP3 12741 TIP3 H2 HT 0.417000 1.00800 0 + 62490 TIP3 12742 TIP3 OH2 OT -0.834000 15.9994 0 + 62491 TIP3 12742 TIP3 H1 HT 0.417000 1.00800 0 + 62492 TIP3 12742 TIP3 H2 HT 0.417000 1.00800 0 + 62493 TIP3 12743 TIP3 OH2 OT -0.834000 15.9994 0 + 62494 TIP3 12743 TIP3 H1 HT 0.417000 1.00800 0 + 62495 TIP3 12743 TIP3 H2 HT 0.417000 1.00800 0 + 62496 TIP3 12744 TIP3 OH2 OT -0.834000 15.9994 0 + 62497 TIP3 12744 TIP3 H1 HT 0.417000 1.00800 0 + 62498 TIP3 12744 TIP3 H2 HT 0.417000 1.00800 0 + 62499 TIP3 12745 TIP3 OH2 OT -0.834000 15.9994 0 + 62500 TIP3 12745 TIP3 H1 HT 0.417000 1.00800 0 + 62501 TIP3 12745 TIP3 H2 HT 0.417000 1.00800 0 + 62502 TIP3 12746 TIP3 OH2 OT -0.834000 15.9994 0 + 62503 TIP3 12746 TIP3 H1 HT 0.417000 1.00800 0 + 62504 TIP3 12746 TIP3 H2 HT 0.417000 1.00800 0 + 62505 TIP3 12747 TIP3 OH2 OT -0.834000 15.9994 0 + 62506 TIP3 12747 TIP3 H1 HT 0.417000 1.00800 0 + 62507 TIP3 12747 TIP3 H2 HT 0.417000 1.00800 0 + 62508 TIP3 12748 TIP3 OH2 OT -0.834000 15.9994 0 + 62509 TIP3 12748 TIP3 H1 HT 0.417000 1.00800 0 + 62510 TIP3 12748 TIP3 H2 HT 0.417000 1.00800 0 + 62511 TIP3 12749 TIP3 OH2 OT -0.834000 15.9994 0 + 62512 TIP3 12749 TIP3 H1 HT 0.417000 1.00800 0 + 62513 TIP3 12749 TIP3 H2 HT 0.417000 1.00800 0 + 62514 TIP3 12750 TIP3 OH2 OT -0.834000 15.9994 0 + 62515 TIP3 12750 TIP3 H1 HT 0.417000 1.00800 0 + 62516 TIP3 12750 TIP3 H2 HT 0.417000 1.00800 0 + 62517 TIP3 12751 TIP3 OH2 OT -0.834000 15.9994 0 + 62518 TIP3 12751 TIP3 H1 HT 0.417000 1.00800 0 + 62519 TIP3 12751 TIP3 H2 HT 0.417000 1.00800 0 + 62520 TIP3 12752 TIP3 OH2 OT -0.834000 15.9994 0 + 62521 TIP3 12752 TIP3 H1 HT 0.417000 1.00800 0 + 62522 TIP3 12752 TIP3 H2 HT 0.417000 1.00800 0 + 62523 TIP3 12753 TIP3 OH2 OT -0.834000 15.9994 0 + 62524 TIP3 12753 TIP3 H1 HT 0.417000 1.00800 0 + 62525 TIP3 12753 TIP3 H2 HT 0.417000 1.00800 0 + 62526 TIP3 12754 TIP3 OH2 OT -0.834000 15.9994 0 + 62527 TIP3 12754 TIP3 H1 HT 0.417000 1.00800 0 + 62528 TIP3 12754 TIP3 H2 HT 0.417000 1.00800 0 + 62529 TIP3 12755 TIP3 OH2 OT -0.834000 15.9994 0 + 62530 TIP3 12755 TIP3 H1 HT 0.417000 1.00800 0 + 62531 TIP3 12755 TIP3 H2 HT 0.417000 1.00800 0 + 62532 TIP3 12756 TIP3 OH2 OT -0.834000 15.9994 0 + 62533 TIP3 12756 TIP3 H1 HT 0.417000 1.00800 0 + 62534 TIP3 12756 TIP3 H2 HT 0.417000 1.00800 0 + 62535 TIP3 12757 TIP3 OH2 OT -0.834000 15.9994 0 + 62536 TIP3 12757 TIP3 H1 HT 0.417000 1.00800 0 + 62537 TIP3 12757 TIP3 H2 HT 0.417000 1.00800 0 + 62538 TIP3 12758 TIP3 OH2 OT -0.834000 15.9994 0 + 62539 TIP3 12758 TIP3 H1 HT 0.417000 1.00800 0 + 62540 TIP3 12758 TIP3 H2 HT 0.417000 1.00800 0 + 62541 TIP3 12759 TIP3 OH2 OT -0.834000 15.9994 0 + 62542 TIP3 12759 TIP3 H1 HT 0.417000 1.00800 0 + 62543 TIP3 12759 TIP3 H2 HT 0.417000 1.00800 0 + 62544 TIP3 12760 TIP3 OH2 OT -0.834000 15.9994 0 + 62545 TIP3 12760 TIP3 H1 HT 0.417000 1.00800 0 + 62546 TIP3 12760 TIP3 H2 HT 0.417000 1.00800 0 + 62547 TIP3 12761 TIP3 OH2 OT -0.834000 15.9994 0 + 62548 TIP3 12761 TIP3 H1 HT 0.417000 1.00800 0 + 62549 TIP3 12761 TIP3 H2 HT 0.417000 1.00800 0 + 62550 TIP3 12762 TIP3 OH2 OT -0.834000 15.9994 0 + 62551 TIP3 12762 TIP3 H1 HT 0.417000 1.00800 0 + 62552 TIP3 12762 TIP3 H2 HT 0.417000 1.00800 0 + 62553 TIP3 12763 TIP3 OH2 OT -0.834000 15.9994 0 + 62554 TIP3 12763 TIP3 H1 HT 0.417000 1.00800 0 + 62555 TIP3 12763 TIP3 H2 HT 0.417000 1.00800 0 + 62556 TIP3 12764 TIP3 OH2 OT -0.834000 15.9994 0 + 62557 TIP3 12764 TIP3 H1 HT 0.417000 1.00800 0 + 62558 TIP3 12764 TIP3 H2 HT 0.417000 1.00800 0 + 62559 TIP3 12765 TIP3 OH2 OT -0.834000 15.9994 0 + 62560 TIP3 12765 TIP3 H1 HT 0.417000 1.00800 0 + 62561 TIP3 12765 TIP3 H2 HT 0.417000 1.00800 0 + 62562 TIP3 12766 TIP3 OH2 OT -0.834000 15.9994 0 + 62563 TIP3 12766 TIP3 H1 HT 0.417000 1.00800 0 + 62564 TIP3 12766 TIP3 H2 HT 0.417000 1.00800 0 + 62565 TIP3 12767 TIP3 OH2 OT -0.834000 15.9994 0 + 62566 TIP3 12767 TIP3 H1 HT 0.417000 1.00800 0 + 62567 TIP3 12767 TIP3 H2 HT 0.417000 1.00800 0 + 62568 TIP3 12768 TIP3 OH2 OT -0.834000 15.9994 0 + 62569 TIP3 12768 TIP3 H1 HT 0.417000 1.00800 0 + 62570 TIP3 12768 TIP3 H2 HT 0.417000 1.00800 0 + 62571 TIP3 12769 TIP3 OH2 OT -0.834000 15.9994 0 + 62572 TIP3 12769 TIP3 H1 HT 0.417000 1.00800 0 + 62573 TIP3 12769 TIP3 H2 HT 0.417000 1.00800 0 + 62574 TIP3 12770 TIP3 OH2 OT -0.834000 15.9994 0 + 62575 TIP3 12770 TIP3 H1 HT 0.417000 1.00800 0 + 62576 TIP3 12770 TIP3 H2 HT 0.417000 1.00800 0 + 62577 TIP3 12771 TIP3 OH2 OT -0.834000 15.9994 0 + 62578 TIP3 12771 TIP3 H1 HT 0.417000 1.00800 0 + 62579 TIP3 12771 TIP3 H2 HT 0.417000 1.00800 0 + 62580 TIP3 12772 TIP3 OH2 OT -0.834000 15.9994 0 + 62581 TIP3 12772 TIP3 H1 HT 0.417000 1.00800 0 + 62582 TIP3 12772 TIP3 H2 HT 0.417000 1.00800 0 + 62583 TIP3 12773 TIP3 OH2 OT -0.834000 15.9994 0 + 62584 TIP3 12773 TIP3 H1 HT 0.417000 1.00800 0 + 62585 TIP3 12773 TIP3 H2 HT 0.417000 1.00800 0 + 62586 TIP3 12774 TIP3 OH2 OT -0.834000 15.9994 0 + 62587 TIP3 12774 TIP3 H1 HT 0.417000 1.00800 0 + 62588 TIP3 12774 TIP3 H2 HT 0.417000 1.00800 0 + 62589 TIP3 12775 TIP3 OH2 OT -0.834000 15.9994 0 + 62590 TIP3 12775 TIP3 H1 HT 0.417000 1.00800 0 + 62591 TIP3 12775 TIP3 H2 HT 0.417000 1.00800 0 + 62592 TIP3 12776 TIP3 OH2 OT -0.834000 15.9994 0 + 62593 TIP3 12776 TIP3 H1 HT 0.417000 1.00800 0 + 62594 TIP3 12776 TIP3 H2 HT 0.417000 1.00800 0 + 62595 TIP3 12777 TIP3 OH2 OT -0.834000 15.9994 0 + 62596 TIP3 12777 TIP3 H1 HT 0.417000 1.00800 0 + 62597 TIP3 12777 TIP3 H2 HT 0.417000 1.00800 0 + 62598 TIP3 12778 TIP3 OH2 OT -0.834000 15.9994 0 + 62599 TIP3 12778 TIP3 H1 HT 0.417000 1.00800 0 + 62600 TIP3 12778 TIP3 H2 HT 0.417000 1.00800 0 + 62601 TIP3 12779 TIP3 OH2 OT -0.834000 15.9994 0 + 62602 TIP3 12779 TIP3 H1 HT 0.417000 1.00800 0 + 62603 TIP3 12779 TIP3 H2 HT 0.417000 1.00800 0 + 62604 TIP3 12780 TIP3 OH2 OT -0.834000 15.9994 0 + 62605 TIP3 12780 TIP3 H1 HT 0.417000 1.00800 0 + 62606 TIP3 12780 TIP3 H2 HT 0.417000 1.00800 0 + 62607 TIP3 12781 TIP3 OH2 OT -0.834000 15.9994 0 + 62608 TIP3 12781 TIP3 H1 HT 0.417000 1.00800 0 + 62609 TIP3 12781 TIP3 H2 HT 0.417000 1.00800 0 + 62610 TIP3 12782 TIP3 OH2 OT -0.834000 15.9994 0 + 62611 TIP3 12782 TIP3 H1 HT 0.417000 1.00800 0 + 62612 TIP3 12782 TIP3 H2 HT 0.417000 1.00800 0 + 62613 TIP3 12783 TIP3 OH2 OT -0.834000 15.9994 0 + 62614 TIP3 12783 TIP3 H1 HT 0.417000 1.00800 0 + 62615 TIP3 12783 TIP3 H2 HT 0.417000 1.00800 0 + 62616 TIP3 12784 TIP3 OH2 OT -0.834000 15.9994 0 + 62617 TIP3 12784 TIP3 H1 HT 0.417000 1.00800 0 + 62618 TIP3 12784 TIP3 H2 HT 0.417000 1.00800 0 + 62619 TIP3 12785 TIP3 OH2 OT -0.834000 15.9994 0 + 62620 TIP3 12785 TIP3 H1 HT 0.417000 1.00800 0 + 62621 TIP3 12785 TIP3 H2 HT 0.417000 1.00800 0 + 62622 TIP3 12786 TIP3 OH2 OT -0.834000 15.9994 0 + 62623 TIP3 12786 TIP3 H1 HT 0.417000 1.00800 0 + 62624 TIP3 12786 TIP3 H2 HT 0.417000 1.00800 0 + 62625 TIP3 12787 TIP3 OH2 OT -0.834000 15.9994 0 + 62626 TIP3 12787 TIP3 H1 HT 0.417000 1.00800 0 + 62627 TIP3 12787 TIP3 H2 HT 0.417000 1.00800 0 + 62628 TIP3 12788 TIP3 OH2 OT -0.834000 15.9994 0 + 62629 TIP3 12788 TIP3 H1 HT 0.417000 1.00800 0 + 62630 TIP3 12788 TIP3 H2 HT 0.417000 1.00800 0 + 62631 TIP3 12789 TIP3 OH2 OT -0.834000 15.9994 0 + 62632 TIP3 12789 TIP3 H1 HT 0.417000 1.00800 0 + 62633 TIP3 12789 TIP3 H2 HT 0.417000 1.00800 0 + 62634 TIP3 12790 TIP3 OH2 OT -0.834000 15.9994 0 + 62635 TIP3 12790 TIP3 H1 HT 0.417000 1.00800 0 + 62636 TIP3 12790 TIP3 H2 HT 0.417000 1.00800 0 + 62637 TIP3 12791 TIP3 OH2 OT -0.834000 15.9994 0 + 62638 TIP3 12791 TIP3 H1 HT 0.417000 1.00800 0 + 62639 TIP3 12791 TIP3 H2 HT 0.417000 1.00800 0 + 62640 TIP3 12792 TIP3 OH2 OT -0.834000 15.9994 0 + 62641 TIP3 12792 TIP3 H1 HT 0.417000 1.00800 0 + 62642 TIP3 12792 TIP3 H2 HT 0.417000 1.00800 0 + 62643 TIP3 12793 TIP3 OH2 OT -0.834000 15.9994 0 + 62644 TIP3 12793 TIP3 H1 HT 0.417000 1.00800 0 + 62645 TIP3 12793 TIP3 H2 HT 0.417000 1.00800 0 + 62646 TIP3 12794 TIP3 OH2 OT -0.834000 15.9994 0 + 62647 TIP3 12794 TIP3 H1 HT 0.417000 1.00800 0 + 62648 TIP3 12794 TIP3 H2 HT 0.417000 1.00800 0 + 62649 TIP3 12795 TIP3 OH2 OT -0.834000 15.9994 0 + 62650 TIP3 12795 TIP3 H1 HT 0.417000 1.00800 0 + 62651 TIP3 12795 TIP3 H2 HT 0.417000 1.00800 0 + 62652 TIP3 12796 TIP3 OH2 OT -0.834000 15.9994 0 + 62653 TIP3 12796 TIP3 H1 HT 0.417000 1.00800 0 + 62654 TIP3 12796 TIP3 H2 HT 0.417000 1.00800 0 + 62655 TIP3 12797 TIP3 OH2 OT -0.834000 15.9994 0 + 62656 TIP3 12797 TIP3 H1 HT 0.417000 1.00800 0 + 62657 TIP3 12797 TIP3 H2 HT 0.417000 1.00800 0 + 62658 TIP3 12798 TIP3 OH2 OT -0.834000 15.9994 0 + 62659 TIP3 12798 TIP3 H1 HT 0.417000 1.00800 0 + 62660 TIP3 12798 TIP3 H2 HT 0.417000 1.00800 0 + 62661 TIP3 12799 TIP3 OH2 OT -0.834000 15.9994 0 + 62662 TIP3 12799 TIP3 H1 HT 0.417000 1.00800 0 + 62663 TIP3 12799 TIP3 H2 HT 0.417000 1.00800 0 + 62664 TIP3 12800 TIP3 OH2 OT -0.834000 15.9994 0 + 62665 TIP3 12800 TIP3 H1 HT 0.417000 1.00800 0 + 62666 TIP3 12800 TIP3 H2 HT 0.417000 1.00800 0 + 62667 TIP3 12801 TIP3 OH2 OT -0.834000 15.9994 0 + 62668 TIP3 12801 TIP3 H1 HT 0.417000 1.00800 0 + 62669 TIP3 12801 TIP3 H2 HT 0.417000 1.00800 0 + 62670 TIP3 12802 TIP3 OH2 OT -0.834000 15.9994 0 + 62671 TIP3 12802 TIP3 H1 HT 0.417000 1.00800 0 + 62672 TIP3 12802 TIP3 H2 HT 0.417000 1.00800 0 + 62673 TIP3 12803 TIP3 OH2 OT -0.834000 15.9994 0 + 62674 TIP3 12803 TIP3 H1 HT 0.417000 1.00800 0 + 62675 TIP3 12803 TIP3 H2 HT 0.417000 1.00800 0 + 62676 TIP3 12804 TIP3 OH2 OT -0.834000 15.9994 0 + 62677 TIP3 12804 TIP3 H1 HT 0.417000 1.00800 0 + 62678 TIP3 12804 TIP3 H2 HT 0.417000 1.00800 0 + 62679 TIP3 12805 TIP3 OH2 OT -0.834000 15.9994 0 + 62680 TIP3 12805 TIP3 H1 HT 0.417000 1.00800 0 + 62681 TIP3 12805 TIP3 H2 HT 0.417000 1.00800 0 + 62682 TIP3 12806 TIP3 OH2 OT -0.834000 15.9994 0 + 62683 TIP3 12806 TIP3 H1 HT 0.417000 1.00800 0 + 62684 TIP3 12806 TIP3 H2 HT 0.417000 1.00800 0 + 62685 TIP3 12807 TIP3 OH2 OT -0.834000 15.9994 0 + 62686 TIP3 12807 TIP3 H1 HT 0.417000 1.00800 0 + 62687 TIP3 12807 TIP3 H2 HT 0.417000 1.00800 0 + 62688 TIP3 12808 TIP3 OH2 OT -0.834000 15.9994 0 + 62689 TIP3 12808 TIP3 H1 HT 0.417000 1.00800 0 + 62690 TIP3 12808 TIP3 H2 HT 0.417000 1.00800 0 + 62691 TIP3 12809 TIP3 OH2 OT -0.834000 15.9994 0 + 62692 TIP3 12809 TIP3 H1 HT 0.417000 1.00800 0 + 62693 TIP3 12809 TIP3 H2 HT 0.417000 1.00800 0 + 62694 TIP3 12810 TIP3 OH2 OT -0.834000 15.9994 0 + 62695 TIP3 12810 TIP3 H1 HT 0.417000 1.00800 0 + 62696 TIP3 12810 TIP3 H2 HT 0.417000 1.00800 0 + 62697 TIP3 12811 TIP3 OH2 OT -0.834000 15.9994 0 + 62698 TIP3 12811 TIP3 H1 HT 0.417000 1.00800 0 + 62699 TIP3 12811 TIP3 H2 HT 0.417000 1.00800 0 + 62700 TIP3 12812 TIP3 OH2 OT -0.834000 15.9994 0 + 62701 TIP3 12812 TIP3 H1 HT 0.417000 1.00800 0 + 62702 TIP3 12812 TIP3 H2 HT 0.417000 1.00800 0 + 62703 TIP3 12813 TIP3 OH2 OT -0.834000 15.9994 0 + 62704 TIP3 12813 TIP3 H1 HT 0.417000 1.00800 0 + 62705 TIP3 12813 TIP3 H2 HT 0.417000 1.00800 0 + 62706 TIP3 12814 TIP3 OH2 OT -0.834000 15.9994 0 + 62707 TIP3 12814 TIP3 H1 HT 0.417000 1.00800 0 + 62708 TIP3 12814 TIP3 H2 HT 0.417000 1.00800 0 + 62709 TIP3 12815 TIP3 OH2 OT -0.834000 15.9994 0 + 62710 TIP3 12815 TIP3 H1 HT 0.417000 1.00800 0 + 62711 TIP3 12815 TIP3 H2 HT 0.417000 1.00800 0 + 62712 TIP3 12816 TIP3 OH2 OT -0.834000 15.9994 0 + 62713 TIP3 12816 TIP3 H1 HT 0.417000 1.00800 0 + 62714 TIP3 12816 TIP3 H2 HT 0.417000 1.00800 0 + 62715 TIP3 12817 TIP3 OH2 OT -0.834000 15.9994 0 + 62716 TIP3 12817 TIP3 H1 HT 0.417000 1.00800 0 + 62717 TIP3 12817 TIP3 H2 HT 0.417000 1.00800 0 + 62718 TIP3 12818 TIP3 OH2 OT -0.834000 15.9994 0 + 62719 TIP3 12818 TIP3 H1 HT 0.417000 1.00800 0 + 62720 TIP3 12818 TIP3 H2 HT 0.417000 1.00800 0 + 62721 TIP3 12819 TIP3 OH2 OT -0.834000 15.9994 0 + 62722 TIP3 12819 TIP3 H1 HT 0.417000 1.00800 0 + 62723 TIP3 12819 TIP3 H2 HT 0.417000 1.00800 0 + 62724 TIP3 12820 TIP3 OH2 OT -0.834000 15.9994 0 + 62725 TIP3 12820 TIP3 H1 HT 0.417000 1.00800 0 + 62726 TIP3 12820 TIP3 H2 HT 0.417000 1.00800 0 + 62727 TIP3 12821 TIP3 OH2 OT -0.834000 15.9994 0 + 62728 TIP3 12821 TIP3 H1 HT 0.417000 1.00800 0 + 62729 TIP3 12821 TIP3 H2 HT 0.417000 1.00800 0 + 62730 TIP3 12822 TIP3 OH2 OT -0.834000 15.9994 0 + 62731 TIP3 12822 TIP3 H1 HT 0.417000 1.00800 0 + 62732 TIP3 12822 TIP3 H2 HT 0.417000 1.00800 0 + 62733 TIP3 12823 TIP3 OH2 OT -0.834000 15.9994 0 + 62734 TIP3 12823 TIP3 H1 HT 0.417000 1.00800 0 + 62735 TIP3 12823 TIP3 H2 HT 0.417000 1.00800 0 + 62736 TIP3 12824 TIP3 OH2 OT -0.834000 15.9994 0 + 62737 TIP3 12824 TIP3 H1 HT 0.417000 1.00800 0 + 62738 TIP3 12824 TIP3 H2 HT 0.417000 1.00800 0 + 62739 TIP3 12825 TIP3 OH2 OT -0.834000 15.9994 0 + 62740 TIP3 12825 TIP3 H1 HT 0.417000 1.00800 0 + 62741 TIP3 12825 TIP3 H2 HT 0.417000 1.00800 0 + 62742 TIP3 12826 TIP3 OH2 OT -0.834000 15.9994 0 + 62743 TIP3 12826 TIP3 H1 HT 0.417000 1.00800 0 + 62744 TIP3 12826 TIP3 H2 HT 0.417000 1.00800 0 + 62745 TIP3 12827 TIP3 OH2 OT -0.834000 15.9994 0 + 62746 TIP3 12827 TIP3 H1 HT 0.417000 1.00800 0 + 62747 TIP3 12827 TIP3 H2 HT 0.417000 1.00800 0 + 62748 TIP3 12828 TIP3 OH2 OT -0.834000 15.9994 0 + 62749 TIP3 12828 TIP3 H1 HT 0.417000 1.00800 0 + 62750 TIP3 12828 TIP3 H2 HT 0.417000 1.00800 0 + 62751 TIP3 12829 TIP3 OH2 OT -0.834000 15.9994 0 + 62752 TIP3 12829 TIP3 H1 HT 0.417000 1.00800 0 + 62753 TIP3 12829 TIP3 H2 HT 0.417000 1.00800 0 + 62754 TIP3 12830 TIP3 OH2 OT -0.834000 15.9994 0 + 62755 TIP3 12830 TIP3 H1 HT 0.417000 1.00800 0 + 62756 TIP3 12830 TIP3 H2 HT 0.417000 1.00800 0 + 62757 TIP3 12831 TIP3 OH2 OT -0.834000 15.9994 0 + 62758 TIP3 12831 TIP3 H1 HT 0.417000 1.00800 0 + 62759 TIP3 12831 TIP3 H2 HT 0.417000 1.00800 0 + 62760 TIP3 12832 TIP3 OH2 OT -0.834000 15.9994 0 + 62761 TIP3 12832 TIP3 H1 HT 0.417000 1.00800 0 + 62762 TIP3 12832 TIP3 H2 HT 0.417000 1.00800 0 + 62763 TIP3 12833 TIP3 OH2 OT -0.834000 15.9994 0 + 62764 TIP3 12833 TIP3 H1 HT 0.417000 1.00800 0 + 62765 TIP3 12833 TIP3 H2 HT 0.417000 1.00800 0 + 62766 TIP3 12834 TIP3 OH2 OT -0.834000 15.9994 0 + 62767 TIP3 12834 TIP3 H1 HT 0.417000 1.00800 0 + 62768 TIP3 12834 TIP3 H2 HT 0.417000 1.00800 0 + 62769 TIP3 12835 TIP3 OH2 OT -0.834000 15.9994 0 + 62770 TIP3 12835 TIP3 H1 HT 0.417000 1.00800 0 + 62771 TIP3 12835 TIP3 H2 HT 0.417000 1.00800 0 + 62772 TIP3 12836 TIP3 OH2 OT -0.834000 15.9994 0 + 62773 TIP3 12836 TIP3 H1 HT 0.417000 1.00800 0 + 62774 TIP3 12836 TIP3 H2 HT 0.417000 1.00800 0 + 62775 TIP3 12837 TIP3 OH2 OT -0.834000 15.9994 0 + 62776 TIP3 12837 TIP3 H1 HT 0.417000 1.00800 0 + 62777 TIP3 12837 TIP3 H2 HT 0.417000 1.00800 0 + 62778 TIP3 12838 TIP3 OH2 OT -0.834000 15.9994 0 + 62779 TIP3 12838 TIP3 H1 HT 0.417000 1.00800 0 + 62780 TIP3 12838 TIP3 H2 HT 0.417000 1.00800 0 + 62781 TIP3 12839 TIP3 OH2 OT -0.834000 15.9994 0 + 62782 TIP3 12839 TIP3 H1 HT 0.417000 1.00800 0 + 62783 TIP3 12839 TIP3 H2 HT 0.417000 1.00800 0 + 62784 TIP3 12840 TIP3 OH2 OT -0.834000 15.9994 0 + 62785 TIP3 12840 TIP3 H1 HT 0.417000 1.00800 0 + 62786 TIP3 12840 TIP3 H2 HT 0.417000 1.00800 0 + 62787 TIP3 12841 TIP3 OH2 OT -0.834000 15.9994 0 + 62788 TIP3 12841 TIP3 H1 HT 0.417000 1.00800 0 + 62789 TIP3 12841 TIP3 H2 HT 0.417000 1.00800 0 + 62790 TIP3 12842 TIP3 OH2 OT -0.834000 15.9994 0 + 62791 TIP3 12842 TIP3 H1 HT 0.417000 1.00800 0 + 62792 TIP3 12842 TIP3 H2 HT 0.417000 1.00800 0 + 62793 TIP3 12843 TIP3 OH2 OT -0.834000 15.9994 0 + 62794 TIP3 12843 TIP3 H1 HT 0.417000 1.00800 0 + 62795 TIP3 12843 TIP3 H2 HT 0.417000 1.00800 0 + 62796 TIP3 12844 TIP3 OH2 OT -0.834000 15.9994 0 + 62797 TIP3 12844 TIP3 H1 HT 0.417000 1.00800 0 + 62798 TIP3 12844 TIP3 H2 HT 0.417000 1.00800 0 + 62799 TIP3 12845 TIP3 OH2 OT -0.834000 15.9994 0 + 62800 TIP3 12845 TIP3 H1 HT 0.417000 1.00800 0 + 62801 TIP3 12845 TIP3 H2 HT 0.417000 1.00800 0 + 62802 TIP3 12846 TIP3 OH2 OT -0.834000 15.9994 0 + 62803 TIP3 12846 TIP3 H1 HT 0.417000 1.00800 0 + 62804 TIP3 12846 TIP3 H2 HT 0.417000 1.00800 0 + 62805 TIP3 12847 TIP3 OH2 OT -0.834000 15.9994 0 + 62806 TIP3 12847 TIP3 H1 HT 0.417000 1.00800 0 + 62807 TIP3 12847 TIP3 H2 HT 0.417000 1.00800 0 + 62808 TIP3 12848 TIP3 OH2 OT -0.834000 15.9994 0 + 62809 TIP3 12848 TIP3 H1 HT 0.417000 1.00800 0 + 62810 TIP3 12848 TIP3 H2 HT 0.417000 1.00800 0 + 62811 TIP3 12849 TIP3 OH2 OT -0.834000 15.9994 0 + 62812 TIP3 12849 TIP3 H1 HT 0.417000 1.00800 0 + 62813 TIP3 12849 TIP3 H2 HT 0.417000 1.00800 0 + 62814 TIP3 12850 TIP3 OH2 OT -0.834000 15.9994 0 + 62815 TIP3 12850 TIP3 H1 HT 0.417000 1.00800 0 + 62816 TIP3 12850 TIP3 H2 HT 0.417000 1.00800 0 + 62817 TIP3 12851 TIP3 OH2 OT -0.834000 15.9994 0 + 62818 TIP3 12851 TIP3 H1 HT 0.417000 1.00800 0 + 62819 TIP3 12851 TIP3 H2 HT 0.417000 1.00800 0 + 62820 TIP3 12852 TIP3 OH2 OT -0.834000 15.9994 0 + 62821 TIP3 12852 TIP3 H1 HT 0.417000 1.00800 0 + 62822 TIP3 12852 TIP3 H2 HT 0.417000 1.00800 0 + 62823 TIP3 12853 TIP3 OH2 OT -0.834000 15.9994 0 + 62824 TIP3 12853 TIP3 H1 HT 0.417000 1.00800 0 + 62825 TIP3 12853 TIP3 H2 HT 0.417000 1.00800 0 + 62826 TIP3 12854 TIP3 OH2 OT -0.834000 15.9994 0 + 62827 TIP3 12854 TIP3 H1 HT 0.417000 1.00800 0 + 62828 TIP3 12854 TIP3 H2 HT 0.417000 1.00800 0 + 62829 TIP3 12855 TIP3 OH2 OT -0.834000 15.9994 0 + 62830 TIP3 12855 TIP3 H1 HT 0.417000 1.00800 0 + 62831 TIP3 12855 TIP3 H2 HT 0.417000 1.00800 0 + 62832 TIP3 12856 TIP3 OH2 OT -0.834000 15.9994 0 + 62833 TIP3 12856 TIP3 H1 HT 0.417000 1.00800 0 + 62834 TIP3 12856 TIP3 H2 HT 0.417000 1.00800 0 + 62835 TIP3 12857 TIP3 OH2 OT -0.834000 15.9994 0 + 62836 TIP3 12857 TIP3 H1 HT 0.417000 1.00800 0 + 62837 TIP3 12857 TIP3 H2 HT 0.417000 1.00800 0 + 62838 TIP3 12858 TIP3 OH2 OT -0.834000 15.9994 0 + 62839 TIP3 12858 TIP3 H1 HT 0.417000 1.00800 0 + 62840 TIP3 12858 TIP3 H2 HT 0.417000 1.00800 0 + 62841 TIP3 12859 TIP3 OH2 OT -0.834000 15.9994 0 + 62842 TIP3 12859 TIP3 H1 HT 0.417000 1.00800 0 + 62843 TIP3 12859 TIP3 H2 HT 0.417000 1.00800 0 + 62844 TIP3 12860 TIP3 OH2 OT -0.834000 15.9994 0 + 62845 TIP3 12860 TIP3 H1 HT 0.417000 1.00800 0 + 62846 TIP3 12860 TIP3 H2 HT 0.417000 1.00800 0 + 62847 TIP3 12861 TIP3 OH2 OT -0.834000 15.9994 0 + 62848 TIP3 12861 TIP3 H1 HT 0.417000 1.00800 0 + 62849 TIP3 12861 TIP3 H2 HT 0.417000 1.00800 0 + 62850 TIP3 12862 TIP3 OH2 OT -0.834000 15.9994 0 + 62851 TIP3 12862 TIP3 H1 HT 0.417000 1.00800 0 + 62852 TIP3 12862 TIP3 H2 HT 0.417000 1.00800 0 + 62853 TIP3 12863 TIP3 OH2 OT -0.834000 15.9994 0 + 62854 TIP3 12863 TIP3 H1 HT 0.417000 1.00800 0 + 62855 TIP3 12863 TIP3 H2 HT 0.417000 1.00800 0 + 62856 TIP3 12864 TIP3 OH2 OT -0.834000 15.9994 0 + 62857 TIP3 12864 TIP3 H1 HT 0.417000 1.00800 0 + 62858 TIP3 12864 TIP3 H2 HT 0.417000 1.00800 0 + 62859 TIP3 12865 TIP3 OH2 OT -0.834000 15.9994 0 + 62860 TIP3 12865 TIP3 H1 HT 0.417000 1.00800 0 + 62861 TIP3 12865 TIP3 H2 HT 0.417000 1.00800 0 + 62862 TIP3 12866 TIP3 OH2 OT -0.834000 15.9994 0 + 62863 TIP3 12866 TIP3 H1 HT 0.417000 1.00800 0 + 62864 TIP3 12866 TIP3 H2 HT 0.417000 1.00800 0 + 62865 TIP3 12867 TIP3 OH2 OT -0.834000 15.9994 0 + 62866 TIP3 12867 TIP3 H1 HT 0.417000 1.00800 0 + 62867 TIP3 12867 TIP3 H2 HT 0.417000 1.00800 0 + 62868 TIP3 12868 TIP3 OH2 OT -0.834000 15.9994 0 + 62869 TIP3 12868 TIP3 H1 HT 0.417000 1.00800 0 + 62870 TIP3 12868 TIP3 H2 HT 0.417000 1.00800 0 + 62871 TIP3 12869 TIP3 OH2 OT -0.834000 15.9994 0 + 62872 TIP3 12869 TIP3 H1 HT 0.417000 1.00800 0 + 62873 TIP3 12869 TIP3 H2 HT 0.417000 1.00800 0 + 62874 TIP3 12870 TIP3 OH2 OT -0.834000 15.9994 0 + 62875 TIP3 12870 TIP3 H1 HT 0.417000 1.00800 0 + 62876 TIP3 12870 TIP3 H2 HT 0.417000 1.00800 0 + 62877 TIP3 12871 TIP3 OH2 OT -0.834000 15.9994 0 + 62878 TIP3 12871 TIP3 H1 HT 0.417000 1.00800 0 + 62879 TIP3 12871 TIP3 H2 HT 0.417000 1.00800 0 + 62880 TIP3 12872 TIP3 OH2 OT -0.834000 15.9994 0 + 62881 TIP3 12872 TIP3 H1 HT 0.417000 1.00800 0 + 62882 TIP3 12872 TIP3 H2 HT 0.417000 1.00800 0 + 62883 TIP3 12873 TIP3 OH2 OT -0.834000 15.9994 0 + 62884 TIP3 12873 TIP3 H1 HT 0.417000 1.00800 0 + 62885 TIP3 12873 TIP3 H2 HT 0.417000 1.00800 0 + 62886 TIP3 12874 TIP3 OH2 OT -0.834000 15.9994 0 + 62887 TIP3 12874 TIP3 H1 HT 0.417000 1.00800 0 + 62888 TIP3 12874 TIP3 H2 HT 0.417000 1.00800 0 + 62889 TIP3 12875 TIP3 OH2 OT -0.834000 15.9994 0 + 62890 TIP3 12875 TIP3 H1 HT 0.417000 1.00800 0 + 62891 TIP3 12875 TIP3 H2 HT 0.417000 1.00800 0 + 62892 TIP3 12876 TIP3 OH2 OT -0.834000 15.9994 0 + 62893 TIP3 12876 TIP3 H1 HT 0.417000 1.00800 0 + 62894 TIP3 12876 TIP3 H2 HT 0.417000 1.00800 0 + 62895 TIP3 12877 TIP3 OH2 OT -0.834000 15.9994 0 + 62896 TIP3 12877 TIP3 H1 HT 0.417000 1.00800 0 + 62897 TIP3 12877 TIP3 H2 HT 0.417000 1.00800 0 + 62898 TIP3 12878 TIP3 OH2 OT -0.834000 15.9994 0 + 62899 TIP3 12878 TIP3 H1 HT 0.417000 1.00800 0 + 62900 TIP3 12878 TIP3 H2 HT 0.417000 1.00800 0 + 62901 TIP3 12879 TIP3 OH2 OT -0.834000 15.9994 0 + 62902 TIP3 12879 TIP3 H1 HT 0.417000 1.00800 0 + 62903 TIP3 12879 TIP3 H2 HT 0.417000 1.00800 0 + 62904 TIP3 12880 TIP3 OH2 OT -0.834000 15.9994 0 + 62905 TIP3 12880 TIP3 H1 HT 0.417000 1.00800 0 + 62906 TIP3 12880 TIP3 H2 HT 0.417000 1.00800 0 + 62907 TIP3 12881 TIP3 OH2 OT -0.834000 15.9994 0 + 62908 TIP3 12881 TIP3 H1 HT 0.417000 1.00800 0 + 62909 TIP3 12881 TIP3 H2 HT 0.417000 1.00800 0 + 62910 TIP3 12882 TIP3 OH2 OT -0.834000 15.9994 0 + 62911 TIP3 12882 TIP3 H1 HT 0.417000 1.00800 0 + 62912 TIP3 12882 TIP3 H2 HT 0.417000 1.00800 0 + 62913 TIP3 12883 TIP3 OH2 OT -0.834000 15.9994 0 + 62914 TIP3 12883 TIP3 H1 HT 0.417000 1.00800 0 + 62915 TIP3 12883 TIP3 H2 HT 0.417000 1.00800 0 + 62916 TIP3 12884 TIP3 OH2 OT -0.834000 15.9994 0 + 62917 TIP3 12884 TIP3 H1 HT 0.417000 1.00800 0 + 62918 TIP3 12884 TIP3 H2 HT 0.417000 1.00800 0 + 62919 TIP3 12885 TIP3 OH2 OT -0.834000 15.9994 0 + 62920 TIP3 12885 TIP3 H1 HT 0.417000 1.00800 0 + 62921 TIP3 12885 TIP3 H2 HT 0.417000 1.00800 0 + 62922 TIP3 12886 TIP3 OH2 OT -0.834000 15.9994 0 + 62923 TIP3 12886 TIP3 H1 HT 0.417000 1.00800 0 + 62924 TIP3 12886 TIP3 H2 HT 0.417000 1.00800 0 + 62925 TIP3 12887 TIP3 OH2 OT -0.834000 15.9994 0 + 62926 TIP3 12887 TIP3 H1 HT 0.417000 1.00800 0 + 62927 TIP3 12887 TIP3 H2 HT 0.417000 1.00800 0 + 62928 TIP3 12888 TIP3 OH2 OT -0.834000 15.9994 0 + 62929 TIP3 12888 TIP3 H1 HT 0.417000 1.00800 0 + 62930 TIP3 12888 TIP3 H2 HT 0.417000 1.00800 0 + 62931 TIP3 12889 TIP3 OH2 OT -0.834000 15.9994 0 + 62932 TIP3 12889 TIP3 H1 HT 0.417000 1.00800 0 + 62933 TIP3 12889 TIP3 H2 HT 0.417000 1.00800 0 + 62934 TIP3 12890 TIP3 OH2 OT -0.834000 15.9994 0 + 62935 TIP3 12890 TIP3 H1 HT 0.417000 1.00800 0 + 62936 TIP3 12890 TIP3 H2 HT 0.417000 1.00800 0 + 62937 TIP3 12891 TIP3 OH2 OT -0.834000 15.9994 0 + 62938 TIP3 12891 TIP3 H1 HT 0.417000 1.00800 0 + 62939 TIP3 12891 TIP3 H2 HT 0.417000 1.00800 0 + 62940 TIP3 12892 TIP3 OH2 OT -0.834000 15.9994 0 + 62941 TIP3 12892 TIP3 H1 HT 0.417000 1.00800 0 + 62942 TIP3 12892 TIP3 H2 HT 0.417000 1.00800 0 + 62943 TIP3 12893 TIP3 OH2 OT -0.834000 15.9994 0 + 62944 TIP3 12893 TIP3 H1 HT 0.417000 1.00800 0 + 62945 TIP3 12893 TIP3 H2 HT 0.417000 1.00800 0 + 62946 TIP3 12894 TIP3 OH2 OT -0.834000 15.9994 0 + 62947 TIP3 12894 TIP3 H1 HT 0.417000 1.00800 0 + 62948 TIP3 12894 TIP3 H2 HT 0.417000 1.00800 0 + 62949 TIP3 12895 TIP3 OH2 OT -0.834000 15.9994 0 + 62950 TIP3 12895 TIP3 H1 HT 0.417000 1.00800 0 + 62951 TIP3 12895 TIP3 H2 HT 0.417000 1.00800 0 + 62952 TIP3 12896 TIP3 OH2 OT -0.834000 15.9994 0 + 62953 TIP3 12896 TIP3 H1 HT 0.417000 1.00800 0 + 62954 TIP3 12896 TIP3 H2 HT 0.417000 1.00800 0 + 62955 TIP3 12897 TIP3 OH2 OT -0.834000 15.9994 0 + 62956 TIP3 12897 TIP3 H1 HT 0.417000 1.00800 0 + 62957 TIP3 12897 TIP3 H2 HT 0.417000 1.00800 0 + 62958 TIP3 12898 TIP3 OH2 OT -0.834000 15.9994 0 + 62959 TIP3 12898 TIP3 H1 HT 0.417000 1.00800 0 + 62960 TIP3 12898 TIP3 H2 HT 0.417000 1.00800 0 + 62961 TIP3 12899 TIP3 OH2 OT -0.834000 15.9994 0 + 62962 TIP3 12899 TIP3 H1 HT 0.417000 1.00800 0 + 62963 TIP3 12899 TIP3 H2 HT 0.417000 1.00800 0 + 62964 TIP3 12900 TIP3 OH2 OT -0.834000 15.9994 0 + 62965 TIP3 12900 TIP3 H1 HT 0.417000 1.00800 0 + 62966 TIP3 12900 TIP3 H2 HT 0.417000 1.00800 0 + 62967 TIP3 12901 TIP3 OH2 OT -0.834000 15.9994 0 + 62968 TIP3 12901 TIP3 H1 HT 0.417000 1.00800 0 + 62969 TIP3 12901 TIP3 H2 HT 0.417000 1.00800 0 + 62970 TIP3 12902 TIP3 OH2 OT -0.834000 15.9994 0 + 62971 TIP3 12902 TIP3 H1 HT 0.417000 1.00800 0 + 62972 TIP3 12902 TIP3 H2 HT 0.417000 1.00800 0 + 62973 TIP3 12903 TIP3 OH2 OT -0.834000 15.9994 0 + 62974 TIP3 12903 TIP3 H1 HT 0.417000 1.00800 0 + 62975 TIP3 12903 TIP3 H2 HT 0.417000 1.00800 0 + 62976 TIP3 12904 TIP3 OH2 OT -0.834000 15.9994 0 + 62977 TIP3 12904 TIP3 H1 HT 0.417000 1.00800 0 + 62978 TIP3 12904 TIP3 H2 HT 0.417000 1.00800 0 + 62979 TIP3 12905 TIP3 OH2 OT -0.834000 15.9994 0 + 62980 TIP3 12905 TIP3 H1 HT 0.417000 1.00800 0 + 62981 TIP3 12905 TIP3 H2 HT 0.417000 1.00800 0 + 62982 TIP3 12906 TIP3 OH2 OT -0.834000 15.9994 0 + 62983 TIP3 12906 TIP3 H1 HT 0.417000 1.00800 0 + 62984 TIP3 12906 TIP3 H2 HT 0.417000 1.00800 0 + 62985 TIP3 12907 TIP3 OH2 OT -0.834000 15.9994 0 + 62986 TIP3 12907 TIP3 H1 HT 0.417000 1.00800 0 + 62987 TIP3 12907 TIP3 H2 HT 0.417000 1.00800 0 + 62988 TIP3 12908 TIP3 OH2 OT -0.834000 15.9994 0 + 62989 TIP3 12908 TIP3 H1 HT 0.417000 1.00800 0 + 62990 TIP3 12908 TIP3 H2 HT 0.417000 1.00800 0 + 62991 TIP3 12909 TIP3 OH2 OT -0.834000 15.9994 0 + 62992 TIP3 12909 TIP3 H1 HT 0.417000 1.00800 0 + 62993 TIP3 12909 TIP3 H2 HT 0.417000 1.00800 0 + 62994 TIP3 12910 TIP3 OH2 OT -0.834000 15.9994 0 + 62995 TIP3 12910 TIP3 H1 HT 0.417000 1.00800 0 + 62996 TIP3 12910 TIP3 H2 HT 0.417000 1.00800 0 + 62997 TIP3 12911 TIP3 OH2 OT -0.834000 15.9994 0 + 62998 TIP3 12911 TIP3 H1 HT 0.417000 1.00800 0 + 62999 TIP3 12911 TIP3 H2 HT 0.417000 1.00800 0 + 63000 TIP3 12912 TIP3 OH2 OT -0.834000 15.9994 0 + 63001 TIP3 12912 TIP3 H1 HT 0.417000 1.00800 0 + 63002 TIP3 12912 TIP3 H2 HT 0.417000 1.00800 0 + 63003 TIP3 12913 TIP3 OH2 OT -0.834000 15.9994 0 + 63004 TIP3 12913 TIP3 H1 HT 0.417000 1.00800 0 + 63005 TIP3 12913 TIP3 H2 HT 0.417000 1.00800 0 + 63006 TIP3 12914 TIP3 OH2 OT -0.834000 15.9994 0 + 63007 TIP3 12914 TIP3 H1 HT 0.417000 1.00800 0 + 63008 TIP3 12914 TIP3 H2 HT 0.417000 1.00800 0 + 63009 TIP3 12915 TIP3 OH2 OT -0.834000 15.9994 0 + 63010 TIP3 12915 TIP3 H1 HT 0.417000 1.00800 0 + 63011 TIP3 12915 TIP3 H2 HT 0.417000 1.00800 0 + 63012 TIP3 12916 TIP3 OH2 OT -0.834000 15.9994 0 + 63013 TIP3 12916 TIP3 H1 HT 0.417000 1.00800 0 + 63014 TIP3 12916 TIP3 H2 HT 0.417000 1.00800 0 + 63015 TIP3 12917 TIP3 OH2 OT -0.834000 15.9994 0 + 63016 TIP3 12917 TIP3 H1 HT 0.417000 1.00800 0 + 63017 TIP3 12917 TIP3 H2 HT 0.417000 1.00800 0 + 63018 TIP3 12918 TIP3 OH2 OT -0.834000 15.9994 0 + 63019 TIP3 12918 TIP3 H1 HT 0.417000 1.00800 0 + 63020 TIP3 12918 TIP3 H2 HT 0.417000 1.00800 0 + 63021 TIP3 12919 TIP3 OH2 OT -0.834000 15.9994 0 + 63022 TIP3 12919 TIP3 H1 HT 0.417000 1.00800 0 + 63023 TIP3 12919 TIP3 H2 HT 0.417000 1.00800 0 + 63024 TIP3 12920 TIP3 OH2 OT -0.834000 15.9994 0 + 63025 TIP3 12920 TIP3 H1 HT 0.417000 1.00800 0 + 63026 TIP3 12920 TIP3 H2 HT 0.417000 1.00800 0 + 63027 TIP3 12921 TIP3 OH2 OT -0.834000 15.9994 0 + 63028 TIP3 12921 TIP3 H1 HT 0.417000 1.00800 0 + 63029 TIP3 12921 TIP3 H2 HT 0.417000 1.00800 0 + 63030 TIP3 12922 TIP3 OH2 OT -0.834000 15.9994 0 + 63031 TIP3 12922 TIP3 H1 HT 0.417000 1.00800 0 + 63032 TIP3 12922 TIP3 H2 HT 0.417000 1.00800 0 + 63033 TIP3 12923 TIP3 OH2 OT -0.834000 15.9994 0 + 63034 TIP3 12923 TIP3 H1 HT 0.417000 1.00800 0 + 63035 TIP3 12923 TIP3 H2 HT 0.417000 1.00800 0 + 63036 TIP3 12924 TIP3 OH2 OT -0.834000 15.9994 0 + 63037 TIP3 12924 TIP3 H1 HT 0.417000 1.00800 0 + 63038 TIP3 12924 TIP3 H2 HT 0.417000 1.00800 0 + 63039 TIP3 12925 TIP3 OH2 OT -0.834000 15.9994 0 + 63040 TIP3 12925 TIP3 H1 HT 0.417000 1.00800 0 + 63041 TIP3 12925 TIP3 H2 HT 0.417000 1.00800 0 + 63042 TIP3 12926 TIP3 OH2 OT -0.834000 15.9994 0 + 63043 TIP3 12926 TIP3 H1 HT 0.417000 1.00800 0 + 63044 TIP3 12926 TIP3 H2 HT 0.417000 1.00800 0 + 63045 TIP3 12927 TIP3 OH2 OT -0.834000 15.9994 0 + 63046 TIP3 12927 TIP3 H1 HT 0.417000 1.00800 0 + 63047 TIP3 12927 TIP3 H2 HT 0.417000 1.00800 0 + 63048 TIP3 12928 TIP3 OH2 OT -0.834000 15.9994 0 + 63049 TIP3 12928 TIP3 H1 HT 0.417000 1.00800 0 + 63050 TIP3 12928 TIP3 H2 HT 0.417000 1.00800 0 + 63051 TIP3 12929 TIP3 OH2 OT -0.834000 15.9994 0 + 63052 TIP3 12929 TIP3 H1 HT 0.417000 1.00800 0 + 63053 TIP3 12929 TIP3 H2 HT 0.417000 1.00800 0 + 63054 TIP3 12930 TIP3 OH2 OT -0.834000 15.9994 0 + 63055 TIP3 12930 TIP3 H1 HT 0.417000 1.00800 0 + 63056 TIP3 12930 TIP3 H2 HT 0.417000 1.00800 0 + 63057 TIP3 12931 TIP3 OH2 OT -0.834000 15.9994 0 + 63058 TIP3 12931 TIP3 H1 HT 0.417000 1.00800 0 + 63059 TIP3 12931 TIP3 H2 HT 0.417000 1.00800 0 + 63060 TIP3 12932 TIP3 OH2 OT -0.834000 15.9994 0 + 63061 TIP3 12932 TIP3 H1 HT 0.417000 1.00800 0 + 63062 TIP3 12932 TIP3 H2 HT 0.417000 1.00800 0 + 63063 TIP3 12933 TIP3 OH2 OT -0.834000 15.9994 0 + 63064 TIP3 12933 TIP3 H1 HT 0.417000 1.00800 0 + 63065 TIP3 12933 TIP3 H2 HT 0.417000 1.00800 0 + 63066 TIP3 12934 TIP3 OH2 OT -0.834000 15.9994 0 + 63067 TIP3 12934 TIP3 H1 HT 0.417000 1.00800 0 + 63068 TIP3 12934 TIP3 H2 HT 0.417000 1.00800 0 + 63069 TIP3 12935 TIP3 OH2 OT -0.834000 15.9994 0 + 63070 TIP3 12935 TIP3 H1 HT 0.417000 1.00800 0 + 63071 TIP3 12935 TIP3 H2 HT 0.417000 1.00800 0 + 63072 TIP3 12936 TIP3 OH2 OT -0.834000 15.9994 0 + 63073 TIP3 12936 TIP3 H1 HT 0.417000 1.00800 0 + 63074 TIP3 12936 TIP3 H2 HT 0.417000 1.00800 0 + 63075 TIP3 12937 TIP3 OH2 OT -0.834000 15.9994 0 + 63076 TIP3 12937 TIP3 H1 HT 0.417000 1.00800 0 + 63077 TIP3 12937 TIP3 H2 HT 0.417000 1.00800 0 + 63078 TIP3 12938 TIP3 OH2 OT -0.834000 15.9994 0 + 63079 TIP3 12938 TIP3 H1 HT 0.417000 1.00800 0 + 63080 TIP3 12938 TIP3 H2 HT 0.417000 1.00800 0 + 63081 TIP3 12939 TIP3 OH2 OT -0.834000 15.9994 0 + 63082 TIP3 12939 TIP3 H1 HT 0.417000 1.00800 0 + 63083 TIP3 12939 TIP3 H2 HT 0.417000 1.00800 0 + 63084 TIP3 12940 TIP3 OH2 OT -0.834000 15.9994 0 + 63085 TIP3 12940 TIP3 H1 HT 0.417000 1.00800 0 + 63086 TIP3 12940 TIP3 H2 HT 0.417000 1.00800 0 + 63087 TIP3 12941 TIP3 OH2 OT -0.834000 15.9994 0 + 63088 TIP3 12941 TIP3 H1 HT 0.417000 1.00800 0 + 63089 TIP3 12941 TIP3 H2 HT 0.417000 1.00800 0 + 63090 TIP3 12942 TIP3 OH2 OT -0.834000 15.9994 0 + 63091 TIP3 12942 TIP3 H1 HT 0.417000 1.00800 0 + 63092 TIP3 12942 TIP3 H2 HT 0.417000 1.00800 0 + 63093 TIP3 12943 TIP3 OH2 OT -0.834000 15.9994 0 + 63094 TIP3 12943 TIP3 H1 HT 0.417000 1.00800 0 + 63095 TIP3 12943 TIP3 H2 HT 0.417000 1.00800 0 + 63096 TIP3 12944 TIP3 OH2 OT -0.834000 15.9994 0 + 63097 TIP3 12944 TIP3 H1 HT 0.417000 1.00800 0 + 63098 TIP3 12944 TIP3 H2 HT 0.417000 1.00800 0 + 63099 TIP3 12945 TIP3 OH2 OT -0.834000 15.9994 0 + 63100 TIP3 12945 TIP3 H1 HT 0.417000 1.00800 0 + 63101 TIP3 12945 TIP3 H2 HT 0.417000 1.00800 0 + 63102 TIP3 12946 TIP3 OH2 OT -0.834000 15.9994 0 + 63103 TIP3 12946 TIP3 H1 HT 0.417000 1.00800 0 + 63104 TIP3 12946 TIP3 H2 HT 0.417000 1.00800 0 + 63105 TIP3 12947 TIP3 OH2 OT -0.834000 15.9994 0 + 63106 TIP3 12947 TIP3 H1 HT 0.417000 1.00800 0 + 63107 TIP3 12947 TIP3 H2 HT 0.417000 1.00800 0 + 63108 TIP3 12948 TIP3 OH2 OT -0.834000 15.9994 0 + 63109 TIP3 12948 TIP3 H1 HT 0.417000 1.00800 0 + 63110 TIP3 12948 TIP3 H2 HT 0.417000 1.00800 0 + 63111 TIP3 12949 TIP3 OH2 OT -0.834000 15.9994 0 + 63112 TIP3 12949 TIP3 H1 HT 0.417000 1.00800 0 + 63113 TIP3 12949 TIP3 H2 HT 0.417000 1.00800 0 + 63114 TIP3 12950 TIP3 OH2 OT -0.834000 15.9994 0 + 63115 TIP3 12950 TIP3 H1 HT 0.417000 1.00800 0 + 63116 TIP3 12950 TIP3 H2 HT 0.417000 1.00800 0 + 63117 TIP3 12951 TIP3 OH2 OT -0.834000 15.9994 0 + 63118 TIP3 12951 TIP3 H1 HT 0.417000 1.00800 0 + 63119 TIP3 12951 TIP3 H2 HT 0.417000 1.00800 0 + 63120 TIP3 12952 TIP3 OH2 OT -0.834000 15.9994 0 + 63121 TIP3 12952 TIP3 H1 HT 0.417000 1.00800 0 + 63122 TIP3 12952 TIP3 H2 HT 0.417000 1.00800 0 + 63123 TIP3 12953 TIP3 OH2 OT -0.834000 15.9994 0 + 63124 TIP3 12953 TIP3 H1 HT 0.417000 1.00800 0 + 63125 TIP3 12953 TIP3 H2 HT 0.417000 1.00800 0 + 63126 TIP3 12954 TIP3 OH2 OT -0.834000 15.9994 0 + 63127 TIP3 12954 TIP3 H1 HT 0.417000 1.00800 0 + 63128 TIP3 12954 TIP3 H2 HT 0.417000 1.00800 0 + 63129 TIP3 12955 TIP3 OH2 OT -0.834000 15.9994 0 + 63130 TIP3 12955 TIP3 H1 HT 0.417000 1.00800 0 + 63131 TIP3 12955 TIP3 H2 HT 0.417000 1.00800 0 + 63132 TIP3 12956 TIP3 OH2 OT -0.834000 15.9994 0 + 63133 TIP3 12956 TIP3 H1 HT 0.417000 1.00800 0 + 63134 TIP3 12956 TIP3 H2 HT 0.417000 1.00800 0 + 63135 TIP3 12957 TIP3 OH2 OT -0.834000 15.9994 0 + 63136 TIP3 12957 TIP3 H1 HT 0.417000 1.00800 0 + 63137 TIP3 12957 TIP3 H2 HT 0.417000 1.00800 0 + 63138 TIP3 12958 TIP3 OH2 OT -0.834000 15.9994 0 + 63139 TIP3 12958 TIP3 H1 HT 0.417000 1.00800 0 + 63140 TIP3 12958 TIP3 H2 HT 0.417000 1.00800 0 + 63141 TIP3 12959 TIP3 OH2 OT -0.834000 15.9994 0 + 63142 TIP3 12959 TIP3 H1 HT 0.417000 1.00800 0 + 63143 TIP3 12959 TIP3 H2 HT 0.417000 1.00800 0 + 63144 TIP3 12960 TIP3 OH2 OT -0.834000 15.9994 0 + 63145 TIP3 12960 TIP3 H1 HT 0.417000 1.00800 0 + 63146 TIP3 12960 TIP3 H2 HT 0.417000 1.00800 0 + 63147 TIP3 12961 TIP3 OH2 OT -0.834000 15.9994 0 + 63148 TIP3 12961 TIP3 H1 HT 0.417000 1.00800 0 + 63149 TIP3 12961 TIP3 H2 HT 0.417000 1.00800 0 + 63150 TIP3 12962 TIP3 OH2 OT -0.834000 15.9994 0 + 63151 TIP3 12962 TIP3 H1 HT 0.417000 1.00800 0 + 63152 TIP3 12962 TIP3 H2 HT 0.417000 1.00800 0 + 63153 TIP3 12963 TIP3 OH2 OT -0.834000 15.9994 0 + 63154 TIP3 12963 TIP3 H1 HT 0.417000 1.00800 0 + 63155 TIP3 12963 TIP3 H2 HT 0.417000 1.00800 0 + 63156 TIP3 12964 TIP3 OH2 OT -0.834000 15.9994 0 + 63157 TIP3 12964 TIP3 H1 HT 0.417000 1.00800 0 + 63158 TIP3 12964 TIP3 H2 HT 0.417000 1.00800 0 + 63159 TIP3 12965 TIP3 OH2 OT -0.834000 15.9994 0 + 63160 TIP3 12965 TIP3 H1 HT 0.417000 1.00800 0 + 63161 TIP3 12965 TIP3 H2 HT 0.417000 1.00800 0 + 63162 TIP3 12966 TIP3 OH2 OT -0.834000 15.9994 0 + 63163 TIP3 12966 TIP3 H1 HT 0.417000 1.00800 0 + 63164 TIP3 12966 TIP3 H2 HT 0.417000 1.00800 0 + 63165 TIP3 12967 TIP3 OH2 OT -0.834000 15.9994 0 + 63166 TIP3 12967 TIP3 H1 HT 0.417000 1.00800 0 + 63167 TIP3 12967 TIP3 H2 HT 0.417000 1.00800 0 + 63168 TIP3 12968 TIP3 OH2 OT -0.834000 15.9994 0 + 63169 TIP3 12968 TIP3 H1 HT 0.417000 1.00800 0 + 63170 TIP3 12968 TIP3 H2 HT 0.417000 1.00800 0 + 63171 TIP3 12969 TIP3 OH2 OT -0.834000 15.9994 0 + 63172 TIP3 12969 TIP3 H1 HT 0.417000 1.00800 0 + 63173 TIP3 12969 TIP3 H2 HT 0.417000 1.00800 0 + 63174 TIP3 12970 TIP3 OH2 OT -0.834000 15.9994 0 + 63175 TIP3 12970 TIP3 H1 HT 0.417000 1.00800 0 + 63176 TIP3 12970 TIP3 H2 HT 0.417000 1.00800 0 + 63177 TIP3 12971 TIP3 OH2 OT -0.834000 15.9994 0 + 63178 TIP3 12971 TIP3 H1 HT 0.417000 1.00800 0 + 63179 TIP3 12971 TIP3 H2 HT 0.417000 1.00800 0 + 63180 TIP3 12972 TIP3 OH2 OT -0.834000 15.9994 0 + 63181 TIP3 12972 TIP3 H1 HT 0.417000 1.00800 0 + 63182 TIP3 12972 TIP3 H2 HT 0.417000 1.00800 0 + 63183 TIP3 12973 TIP3 OH2 OT -0.834000 15.9994 0 + 63184 TIP3 12973 TIP3 H1 HT 0.417000 1.00800 0 + 63185 TIP3 12973 TIP3 H2 HT 0.417000 1.00800 0 + 63186 TIP3 12974 TIP3 OH2 OT -0.834000 15.9994 0 + 63187 TIP3 12974 TIP3 H1 HT 0.417000 1.00800 0 + 63188 TIP3 12974 TIP3 H2 HT 0.417000 1.00800 0 + 63189 TIP3 12975 TIP3 OH2 OT -0.834000 15.9994 0 + 63190 TIP3 12975 TIP3 H1 HT 0.417000 1.00800 0 + 63191 TIP3 12975 TIP3 H2 HT 0.417000 1.00800 0 + 63192 TIP3 12976 TIP3 OH2 OT -0.834000 15.9994 0 + 63193 TIP3 12976 TIP3 H1 HT 0.417000 1.00800 0 + 63194 TIP3 12976 TIP3 H2 HT 0.417000 1.00800 0 + 63195 TIP3 12977 TIP3 OH2 OT -0.834000 15.9994 0 + 63196 TIP3 12977 TIP3 H1 HT 0.417000 1.00800 0 + 63197 TIP3 12977 TIP3 H2 HT 0.417000 1.00800 0 + 63198 TIP3 12978 TIP3 OH2 OT -0.834000 15.9994 0 + 63199 TIP3 12978 TIP3 H1 HT 0.417000 1.00800 0 + 63200 TIP3 12978 TIP3 H2 HT 0.417000 1.00800 0 + 63201 TIP3 12979 TIP3 OH2 OT -0.834000 15.9994 0 + 63202 TIP3 12979 TIP3 H1 HT 0.417000 1.00800 0 + 63203 TIP3 12979 TIP3 H2 HT 0.417000 1.00800 0 + 63204 TIP3 12980 TIP3 OH2 OT -0.834000 15.9994 0 + 63205 TIP3 12980 TIP3 H1 HT 0.417000 1.00800 0 + 63206 TIP3 12980 TIP3 H2 HT 0.417000 1.00800 0 + 63207 TIP3 12981 TIP3 OH2 OT -0.834000 15.9994 0 + 63208 TIP3 12981 TIP3 H1 HT 0.417000 1.00800 0 + 63209 TIP3 12981 TIP3 H2 HT 0.417000 1.00800 0 + 63210 TIP3 12982 TIP3 OH2 OT -0.834000 15.9994 0 + 63211 TIP3 12982 TIP3 H1 HT 0.417000 1.00800 0 + 63212 TIP3 12982 TIP3 H2 HT 0.417000 1.00800 0 + 63213 TIP3 12983 TIP3 OH2 OT -0.834000 15.9994 0 + 63214 TIP3 12983 TIP3 H1 HT 0.417000 1.00800 0 + 63215 TIP3 12983 TIP3 H2 HT 0.417000 1.00800 0 + 63216 TIP3 12984 TIP3 OH2 OT -0.834000 15.9994 0 + 63217 TIP3 12984 TIP3 H1 HT 0.417000 1.00800 0 + 63218 TIP3 12984 TIP3 H2 HT 0.417000 1.00800 0 + 63219 TIP3 12985 TIP3 OH2 OT -0.834000 15.9994 0 + 63220 TIP3 12985 TIP3 H1 HT 0.417000 1.00800 0 + 63221 TIP3 12985 TIP3 H2 HT 0.417000 1.00800 0 + 63222 TIP3 12986 TIP3 OH2 OT -0.834000 15.9994 0 + 63223 TIP3 12986 TIP3 H1 HT 0.417000 1.00800 0 + 63224 TIP3 12986 TIP3 H2 HT 0.417000 1.00800 0 + 63225 TIP3 12987 TIP3 OH2 OT -0.834000 15.9994 0 + 63226 TIP3 12987 TIP3 H1 HT 0.417000 1.00800 0 + 63227 TIP3 12987 TIP3 H2 HT 0.417000 1.00800 0 + 63228 TIP3 12988 TIP3 OH2 OT -0.834000 15.9994 0 + 63229 TIP3 12988 TIP3 H1 HT 0.417000 1.00800 0 + 63230 TIP3 12988 TIP3 H2 HT 0.417000 1.00800 0 + 63231 TIP3 12989 TIP3 OH2 OT -0.834000 15.9994 0 + 63232 TIP3 12989 TIP3 H1 HT 0.417000 1.00800 0 + 63233 TIP3 12989 TIP3 H2 HT 0.417000 1.00800 0 + 63234 TIP3 12990 TIP3 OH2 OT -0.834000 15.9994 0 + 63235 TIP3 12990 TIP3 H1 HT 0.417000 1.00800 0 + 63236 TIP3 12990 TIP3 H2 HT 0.417000 1.00800 0 + 63237 TIP3 12991 TIP3 OH2 OT -0.834000 15.9994 0 + 63238 TIP3 12991 TIP3 H1 HT 0.417000 1.00800 0 + 63239 TIP3 12991 TIP3 H2 HT 0.417000 1.00800 0 + 63240 TIP3 12992 TIP3 OH2 OT -0.834000 15.9994 0 + 63241 TIP3 12992 TIP3 H1 HT 0.417000 1.00800 0 + 63242 TIP3 12992 TIP3 H2 HT 0.417000 1.00800 0 + 63243 TIP3 12993 TIP3 OH2 OT -0.834000 15.9994 0 + 63244 TIP3 12993 TIP3 H1 HT 0.417000 1.00800 0 + 63245 TIP3 12993 TIP3 H2 HT 0.417000 1.00800 0 + 63246 TIP3 12994 TIP3 OH2 OT -0.834000 15.9994 0 + 63247 TIP3 12994 TIP3 H1 HT 0.417000 1.00800 0 + 63248 TIP3 12994 TIP3 H2 HT 0.417000 1.00800 0 + 63249 TIP3 12995 TIP3 OH2 OT -0.834000 15.9994 0 + 63250 TIP3 12995 TIP3 H1 HT 0.417000 1.00800 0 + 63251 TIP3 12995 TIP3 H2 HT 0.417000 1.00800 0 + 63252 TIP3 12996 TIP3 OH2 OT -0.834000 15.9994 0 + 63253 TIP3 12996 TIP3 H1 HT 0.417000 1.00800 0 + 63254 TIP3 12996 TIP3 H2 HT 0.417000 1.00800 0 + 63255 TIP3 12997 TIP3 OH2 OT -0.834000 15.9994 0 + 63256 TIP3 12997 TIP3 H1 HT 0.417000 1.00800 0 + 63257 TIP3 12997 TIP3 H2 HT 0.417000 1.00800 0 + 63258 TIP3 12998 TIP3 OH2 OT -0.834000 15.9994 0 + 63259 TIP3 12998 TIP3 H1 HT 0.417000 1.00800 0 + 63260 TIP3 12998 TIP3 H2 HT 0.417000 1.00800 0 + 63261 TIP3 12999 TIP3 OH2 OT -0.834000 15.9994 0 + 63262 TIP3 12999 TIP3 H1 HT 0.417000 1.00800 0 + 63263 TIP3 12999 TIP3 H2 HT 0.417000 1.00800 0 + 63264 TIP3 13000 TIP3 OH2 OT -0.834000 15.9994 0 + 63265 TIP3 13000 TIP3 H1 HT 0.417000 1.00800 0 + 63266 TIP3 13000 TIP3 H2 HT 0.417000 1.00800 0 + 63267 TIP3 13001 TIP3 OH2 OT -0.834000 15.9994 0 + 63268 TIP3 13001 TIP3 H1 HT 0.417000 1.00800 0 + 63269 TIP3 13001 TIP3 H2 HT 0.417000 1.00800 0 + 63270 TIP3 13002 TIP3 OH2 OT -0.834000 15.9994 0 + 63271 TIP3 13002 TIP3 H1 HT 0.417000 1.00800 0 + 63272 TIP3 13002 TIP3 H2 HT 0.417000 1.00800 0 + 63273 TIP3 13003 TIP3 OH2 OT -0.834000 15.9994 0 + 63274 TIP3 13003 TIP3 H1 HT 0.417000 1.00800 0 + 63275 TIP3 13003 TIP3 H2 HT 0.417000 1.00800 0 + 63276 TIP3 13004 TIP3 OH2 OT -0.834000 15.9994 0 + 63277 TIP3 13004 TIP3 H1 HT 0.417000 1.00800 0 + 63278 TIP3 13004 TIP3 H2 HT 0.417000 1.00800 0 + 63279 TIP3 13005 TIP3 OH2 OT -0.834000 15.9994 0 + 63280 TIP3 13005 TIP3 H1 HT 0.417000 1.00800 0 + 63281 TIP3 13005 TIP3 H2 HT 0.417000 1.00800 0 + 63282 TIP3 13006 TIP3 OH2 OT -0.834000 15.9994 0 + 63283 TIP3 13006 TIP3 H1 HT 0.417000 1.00800 0 + 63284 TIP3 13006 TIP3 H2 HT 0.417000 1.00800 0 + 63285 TIP3 13007 TIP3 OH2 OT -0.834000 15.9994 0 + 63286 TIP3 13007 TIP3 H1 HT 0.417000 1.00800 0 + 63287 TIP3 13007 TIP3 H2 HT 0.417000 1.00800 0 + 63288 TIP3 13008 TIP3 OH2 OT -0.834000 15.9994 0 + 63289 TIP3 13008 TIP3 H1 HT 0.417000 1.00800 0 + 63290 TIP3 13008 TIP3 H2 HT 0.417000 1.00800 0 + 63291 TIP3 13009 TIP3 OH2 OT -0.834000 15.9994 0 + 63292 TIP3 13009 TIP3 H1 HT 0.417000 1.00800 0 + 63293 TIP3 13009 TIP3 H2 HT 0.417000 1.00800 0 + 63294 TIP3 13010 TIP3 OH2 OT -0.834000 15.9994 0 + 63295 TIP3 13010 TIP3 H1 HT 0.417000 1.00800 0 + 63296 TIP3 13010 TIP3 H2 HT 0.417000 1.00800 0 + 63297 TIP3 13011 TIP3 OH2 OT -0.834000 15.9994 0 + 63298 TIP3 13011 TIP3 H1 HT 0.417000 1.00800 0 + 63299 TIP3 13011 TIP3 H2 HT 0.417000 1.00800 0 + 63300 TIP3 13012 TIP3 OH2 OT -0.834000 15.9994 0 + 63301 TIP3 13012 TIP3 H1 HT 0.417000 1.00800 0 + 63302 TIP3 13012 TIP3 H2 HT 0.417000 1.00800 0 + 63303 TIP3 13013 TIP3 OH2 OT -0.834000 15.9994 0 + 63304 TIP3 13013 TIP3 H1 HT 0.417000 1.00800 0 + 63305 TIP3 13013 TIP3 H2 HT 0.417000 1.00800 0 + 63306 TIP3 13014 TIP3 OH2 OT -0.834000 15.9994 0 + 63307 TIP3 13014 TIP3 H1 HT 0.417000 1.00800 0 + 63308 TIP3 13014 TIP3 H2 HT 0.417000 1.00800 0 + 63309 TIP3 13015 TIP3 OH2 OT -0.834000 15.9994 0 + 63310 TIP3 13015 TIP3 H1 HT 0.417000 1.00800 0 + 63311 TIP3 13015 TIP3 H2 HT 0.417000 1.00800 0 + 63312 TIP3 13016 TIP3 OH2 OT -0.834000 15.9994 0 + 63313 TIP3 13016 TIP3 H1 HT 0.417000 1.00800 0 + 63314 TIP3 13016 TIP3 H2 HT 0.417000 1.00800 0 + 63315 TIP3 13017 TIP3 OH2 OT -0.834000 15.9994 0 + 63316 TIP3 13017 TIP3 H1 HT 0.417000 1.00800 0 + 63317 TIP3 13017 TIP3 H2 HT 0.417000 1.00800 0 + 63318 TIP3 13018 TIP3 OH2 OT -0.834000 15.9994 0 + 63319 TIP3 13018 TIP3 H1 HT 0.417000 1.00800 0 + 63320 TIP3 13018 TIP3 H2 HT 0.417000 1.00800 0 + 63321 TIP3 13019 TIP3 OH2 OT -0.834000 15.9994 0 + 63322 TIP3 13019 TIP3 H1 HT 0.417000 1.00800 0 + 63323 TIP3 13019 TIP3 H2 HT 0.417000 1.00800 0 + 63324 TIP3 13020 TIP3 OH2 OT -0.834000 15.9994 0 + 63325 TIP3 13020 TIP3 H1 HT 0.417000 1.00800 0 + 63326 TIP3 13020 TIP3 H2 HT 0.417000 1.00800 0 + 63327 TIP3 13021 TIP3 OH2 OT -0.834000 15.9994 0 + 63328 TIP3 13021 TIP3 H1 HT 0.417000 1.00800 0 + 63329 TIP3 13021 TIP3 H2 HT 0.417000 1.00800 0 + 63330 TIP3 13022 TIP3 OH2 OT -0.834000 15.9994 0 + 63331 TIP3 13022 TIP3 H1 HT 0.417000 1.00800 0 + 63332 TIP3 13022 TIP3 H2 HT 0.417000 1.00800 0 + 63333 TIP3 13023 TIP3 OH2 OT -0.834000 15.9994 0 + 63334 TIP3 13023 TIP3 H1 HT 0.417000 1.00800 0 + 63335 TIP3 13023 TIP3 H2 HT 0.417000 1.00800 0 + 63336 TIP3 13024 TIP3 OH2 OT -0.834000 15.9994 0 + 63337 TIP3 13024 TIP3 H1 HT 0.417000 1.00800 0 + 63338 TIP3 13024 TIP3 H2 HT 0.417000 1.00800 0 + 63339 TIP3 13025 TIP3 OH2 OT -0.834000 15.9994 0 + 63340 TIP3 13025 TIP3 H1 HT 0.417000 1.00800 0 + 63341 TIP3 13025 TIP3 H2 HT 0.417000 1.00800 0 + 63342 TIP3 13026 TIP3 OH2 OT -0.834000 15.9994 0 + 63343 TIP3 13026 TIP3 H1 HT 0.417000 1.00800 0 + 63344 TIP3 13026 TIP3 H2 HT 0.417000 1.00800 0 + 63345 TIP3 13027 TIP3 OH2 OT -0.834000 15.9994 0 + 63346 TIP3 13027 TIP3 H1 HT 0.417000 1.00800 0 + 63347 TIP3 13027 TIP3 H2 HT 0.417000 1.00800 0 + 63348 TIP3 13028 TIP3 OH2 OT -0.834000 15.9994 0 + 63349 TIP3 13028 TIP3 H1 HT 0.417000 1.00800 0 + 63350 TIP3 13028 TIP3 H2 HT 0.417000 1.00800 0 + 63351 TIP3 13029 TIP3 OH2 OT -0.834000 15.9994 0 + 63352 TIP3 13029 TIP3 H1 HT 0.417000 1.00800 0 + 63353 TIP3 13029 TIP3 H2 HT 0.417000 1.00800 0 + 63354 TIP3 13030 TIP3 OH2 OT -0.834000 15.9994 0 + 63355 TIP3 13030 TIP3 H1 HT 0.417000 1.00800 0 + 63356 TIP3 13030 TIP3 H2 HT 0.417000 1.00800 0 + 63357 TIP3 13031 TIP3 OH2 OT -0.834000 15.9994 0 + 63358 TIP3 13031 TIP3 H1 HT 0.417000 1.00800 0 + 63359 TIP3 13031 TIP3 H2 HT 0.417000 1.00800 0 + 63360 TIP3 13032 TIP3 OH2 OT -0.834000 15.9994 0 + 63361 TIP3 13032 TIP3 H1 HT 0.417000 1.00800 0 + 63362 TIP3 13032 TIP3 H2 HT 0.417000 1.00800 0 + 63363 TIP3 13033 TIP3 OH2 OT -0.834000 15.9994 0 + 63364 TIP3 13033 TIP3 H1 HT 0.417000 1.00800 0 + 63365 TIP3 13033 TIP3 H2 HT 0.417000 1.00800 0 + 63366 TIP3 13034 TIP3 OH2 OT -0.834000 15.9994 0 + 63367 TIP3 13034 TIP3 H1 HT 0.417000 1.00800 0 + 63368 TIP3 13034 TIP3 H2 HT 0.417000 1.00800 0 + 63369 TIP3 13035 TIP3 OH2 OT -0.834000 15.9994 0 + 63370 TIP3 13035 TIP3 H1 HT 0.417000 1.00800 0 + 63371 TIP3 13035 TIP3 H2 HT 0.417000 1.00800 0 + 63372 TIP3 13036 TIP3 OH2 OT -0.834000 15.9994 0 + 63373 TIP3 13036 TIP3 H1 HT 0.417000 1.00800 0 + 63374 TIP3 13036 TIP3 H2 HT 0.417000 1.00800 0 + 63375 TIP3 13037 TIP3 OH2 OT -0.834000 15.9994 0 + 63376 TIP3 13037 TIP3 H1 HT 0.417000 1.00800 0 + 63377 TIP3 13037 TIP3 H2 HT 0.417000 1.00800 0 + 63378 TIP3 13038 TIP3 OH2 OT -0.834000 15.9994 0 + 63379 TIP3 13038 TIP3 H1 HT 0.417000 1.00800 0 + 63380 TIP3 13038 TIP3 H2 HT 0.417000 1.00800 0 + 63381 TIP3 13039 TIP3 OH2 OT -0.834000 15.9994 0 + 63382 TIP3 13039 TIP3 H1 HT 0.417000 1.00800 0 + 63383 TIP3 13039 TIP3 H2 HT 0.417000 1.00800 0 + 63384 TIP3 13040 TIP3 OH2 OT -0.834000 15.9994 0 + 63385 TIP3 13040 TIP3 H1 HT 0.417000 1.00800 0 + 63386 TIP3 13040 TIP3 H2 HT 0.417000 1.00800 0 + 63387 TIP3 13041 TIP3 OH2 OT -0.834000 15.9994 0 + 63388 TIP3 13041 TIP3 H1 HT 0.417000 1.00800 0 + 63389 TIP3 13041 TIP3 H2 HT 0.417000 1.00800 0 + 63390 TIP3 13042 TIP3 OH2 OT -0.834000 15.9994 0 + 63391 TIP3 13042 TIP3 H1 HT 0.417000 1.00800 0 + 63392 TIP3 13042 TIP3 H2 HT 0.417000 1.00800 0 + 63393 TIP3 13043 TIP3 OH2 OT -0.834000 15.9994 0 + 63394 TIP3 13043 TIP3 H1 HT 0.417000 1.00800 0 + 63395 TIP3 13043 TIP3 H2 HT 0.417000 1.00800 0 + 63396 TIP3 13044 TIP3 OH2 OT -0.834000 15.9994 0 + 63397 TIP3 13044 TIP3 H1 HT 0.417000 1.00800 0 + 63398 TIP3 13044 TIP3 H2 HT 0.417000 1.00800 0 + 63399 TIP3 13045 TIP3 OH2 OT -0.834000 15.9994 0 + 63400 TIP3 13045 TIP3 H1 HT 0.417000 1.00800 0 + 63401 TIP3 13045 TIP3 H2 HT 0.417000 1.00800 0 + 63402 TIP3 13046 TIP3 OH2 OT -0.834000 15.9994 0 + 63403 TIP3 13046 TIP3 H1 HT 0.417000 1.00800 0 + 63404 TIP3 13046 TIP3 H2 HT 0.417000 1.00800 0 + 63405 TIP3 13047 TIP3 OH2 OT -0.834000 15.9994 0 + 63406 TIP3 13047 TIP3 H1 HT 0.417000 1.00800 0 + 63407 TIP3 13047 TIP3 H2 HT 0.417000 1.00800 0 + 63408 TIP3 13048 TIP3 OH2 OT -0.834000 15.9994 0 + 63409 TIP3 13048 TIP3 H1 HT 0.417000 1.00800 0 + 63410 TIP3 13048 TIP3 H2 HT 0.417000 1.00800 0 + 63411 TIP3 13049 TIP3 OH2 OT -0.834000 15.9994 0 + 63412 TIP3 13049 TIP3 H1 HT 0.417000 1.00800 0 + 63413 TIP3 13049 TIP3 H2 HT 0.417000 1.00800 0 + 63414 TIP3 13050 TIP3 OH2 OT -0.834000 15.9994 0 + 63415 TIP3 13050 TIP3 H1 HT 0.417000 1.00800 0 + 63416 TIP3 13050 TIP3 H2 HT 0.417000 1.00800 0 + 63417 TIP3 13051 TIP3 OH2 OT -0.834000 15.9994 0 + 63418 TIP3 13051 TIP3 H1 HT 0.417000 1.00800 0 + 63419 TIP3 13051 TIP3 H2 HT 0.417000 1.00800 0 + 63420 TIP3 13052 TIP3 OH2 OT -0.834000 15.9994 0 + 63421 TIP3 13052 TIP3 H1 HT 0.417000 1.00800 0 + 63422 TIP3 13052 TIP3 H2 HT 0.417000 1.00800 0 + 63423 TIP3 13053 TIP3 OH2 OT -0.834000 15.9994 0 + 63424 TIP3 13053 TIP3 H1 HT 0.417000 1.00800 0 + 63425 TIP3 13053 TIP3 H2 HT 0.417000 1.00800 0 + 63426 TIP3 13054 TIP3 OH2 OT -0.834000 15.9994 0 + 63427 TIP3 13054 TIP3 H1 HT 0.417000 1.00800 0 + 63428 TIP3 13054 TIP3 H2 HT 0.417000 1.00800 0 + 63429 TIP3 13055 TIP3 OH2 OT -0.834000 15.9994 0 + 63430 TIP3 13055 TIP3 H1 HT 0.417000 1.00800 0 + 63431 TIP3 13055 TIP3 H2 HT 0.417000 1.00800 0 + 63432 TIP3 13056 TIP3 OH2 OT -0.834000 15.9994 0 + 63433 TIP3 13056 TIP3 H1 HT 0.417000 1.00800 0 + 63434 TIP3 13056 TIP3 H2 HT 0.417000 1.00800 0 + 63435 TIP3 13057 TIP3 OH2 OT -0.834000 15.9994 0 + 63436 TIP3 13057 TIP3 H1 HT 0.417000 1.00800 0 + 63437 TIP3 13057 TIP3 H2 HT 0.417000 1.00800 0 + 63438 TIP3 13058 TIP3 OH2 OT -0.834000 15.9994 0 + 63439 TIP3 13058 TIP3 H1 HT 0.417000 1.00800 0 + 63440 TIP3 13058 TIP3 H2 HT 0.417000 1.00800 0 + 63441 TIP3 13059 TIP3 OH2 OT -0.834000 15.9994 0 + 63442 TIP3 13059 TIP3 H1 HT 0.417000 1.00800 0 + 63443 TIP3 13059 TIP3 H2 HT 0.417000 1.00800 0 + 63444 TIP3 13060 TIP3 OH2 OT -0.834000 15.9994 0 + 63445 TIP3 13060 TIP3 H1 HT 0.417000 1.00800 0 + 63446 TIP3 13060 TIP3 H2 HT 0.417000 1.00800 0 + 63447 TIP3 13061 TIP3 OH2 OT -0.834000 15.9994 0 + 63448 TIP3 13061 TIP3 H1 HT 0.417000 1.00800 0 + 63449 TIP3 13061 TIP3 H2 HT 0.417000 1.00800 0 + 63450 TIP3 13062 TIP3 OH2 OT -0.834000 15.9994 0 + 63451 TIP3 13062 TIP3 H1 HT 0.417000 1.00800 0 + 63452 TIP3 13062 TIP3 H2 HT 0.417000 1.00800 0 + 63453 TIP3 13063 TIP3 OH2 OT -0.834000 15.9994 0 + 63454 TIP3 13063 TIP3 H1 HT 0.417000 1.00800 0 + 63455 TIP3 13063 TIP3 H2 HT 0.417000 1.00800 0 + 63456 TIP3 13064 TIP3 OH2 OT -0.834000 15.9994 0 + 63457 TIP3 13064 TIP3 H1 HT 0.417000 1.00800 0 + 63458 TIP3 13064 TIP3 H2 HT 0.417000 1.00800 0 + 63459 TIP3 13065 TIP3 OH2 OT -0.834000 15.9994 0 + 63460 TIP3 13065 TIP3 H1 HT 0.417000 1.00800 0 + 63461 TIP3 13065 TIP3 H2 HT 0.417000 1.00800 0 + 63462 TIP3 13066 TIP3 OH2 OT -0.834000 15.9994 0 + 63463 TIP3 13066 TIP3 H1 HT 0.417000 1.00800 0 + 63464 TIP3 13066 TIP3 H2 HT 0.417000 1.00800 0 + 63465 TIP3 13067 TIP3 OH2 OT -0.834000 15.9994 0 + 63466 TIP3 13067 TIP3 H1 HT 0.417000 1.00800 0 + 63467 TIP3 13067 TIP3 H2 HT 0.417000 1.00800 0 + 63468 TIP3 13068 TIP3 OH2 OT -0.834000 15.9994 0 + 63469 TIP3 13068 TIP3 H1 HT 0.417000 1.00800 0 + 63470 TIP3 13068 TIP3 H2 HT 0.417000 1.00800 0 + 63471 TIP3 13069 TIP3 OH2 OT -0.834000 15.9994 0 + 63472 TIP3 13069 TIP3 H1 HT 0.417000 1.00800 0 + 63473 TIP3 13069 TIP3 H2 HT 0.417000 1.00800 0 + 63474 TIP3 13070 TIP3 OH2 OT -0.834000 15.9994 0 + 63475 TIP3 13070 TIP3 H1 HT 0.417000 1.00800 0 + 63476 TIP3 13070 TIP3 H2 HT 0.417000 1.00800 0 + 63477 TIP3 13071 TIP3 OH2 OT -0.834000 15.9994 0 + 63478 TIP3 13071 TIP3 H1 HT 0.417000 1.00800 0 + 63479 TIP3 13071 TIP3 H2 HT 0.417000 1.00800 0 + 63480 TIP3 13072 TIP3 OH2 OT -0.834000 15.9994 0 + 63481 TIP3 13072 TIP3 H1 HT 0.417000 1.00800 0 + 63482 TIP3 13072 TIP3 H2 HT 0.417000 1.00800 0 + 63483 TIP3 13073 TIP3 OH2 OT -0.834000 15.9994 0 + 63484 TIP3 13073 TIP3 H1 HT 0.417000 1.00800 0 + 63485 TIP3 13073 TIP3 H2 HT 0.417000 1.00800 0 + 63486 TIP3 13074 TIP3 OH2 OT -0.834000 15.9994 0 + 63487 TIP3 13074 TIP3 H1 HT 0.417000 1.00800 0 + 63488 TIP3 13074 TIP3 H2 HT 0.417000 1.00800 0 + 63489 TIP3 13075 TIP3 OH2 OT -0.834000 15.9994 0 + 63490 TIP3 13075 TIP3 H1 HT 0.417000 1.00800 0 + 63491 TIP3 13075 TIP3 H2 HT 0.417000 1.00800 0 + 63492 TIP3 13076 TIP3 OH2 OT -0.834000 15.9994 0 + 63493 TIP3 13076 TIP3 H1 HT 0.417000 1.00800 0 + 63494 TIP3 13076 TIP3 H2 HT 0.417000 1.00800 0 + 63495 TIP3 13077 TIP3 OH2 OT -0.834000 15.9994 0 + 63496 TIP3 13077 TIP3 H1 HT 0.417000 1.00800 0 + 63497 TIP3 13077 TIP3 H2 HT 0.417000 1.00800 0 + 63498 TIP3 13078 TIP3 OH2 OT -0.834000 15.9994 0 + 63499 TIP3 13078 TIP3 H1 HT 0.417000 1.00800 0 + 63500 TIP3 13078 TIP3 H2 HT 0.417000 1.00800 0 + 63501 TIP3 13079 TIP3 OH2 OT -0.834000 15.9994 0 + 63502 TIP3 13079 TIP3 H1 HT 0.417000 1.00800 0 + 63503 TIP3 13079 TIP3 H2 HT 0.417000 1.00800 0 + 63504 TIP3 13080 TIP3 OH2 OT -0.834000 15.9994 0 + 63505 TIP3 13080 TIP3 H1 HT 0.417000 1.00800 0 + 63506 TIP3 13080 TIP3 H2 HT 0.417000 1.00800 0 + 63507 TIP3 13081 TIP3 OH2 OT -0.834000 15.9994 0 + 63508 TIP3 13081 TIP3 H1 HT 0.417000 1.00800 0 + 63509 TIP3 13081 TIP3 H2 HT 0.417000 1.00800 0 + 63510 TIP3 13082 TIP3 OH2 OT -0.834000 15.9994 0 + 63511 TIP3 13082 TIP3 H1 HT 0.417000 1.00800 0 + 63512 TIP3 13082 TIP3 H2 HT 0.417000 1.00800 0 + 63513 TIP3 13083 TIP3 OH2 OT -0.834000 15.9994 0 + 63514 TIP3 13083 TIP3 H1 HT 0.417000 1.00800 0 + 63515 TIP3 13083 TIP3 H2 HT 0.417000 1.00800 0 + 63516 TIP3 13084 TIP3 OH2 OT -0.834000 15.9994 0 + 63517 TIP3 13084 TIP3 H1 HT 0.417000 1.00800 0 + 63518 TIP3 13084 TIP3 H2 HT 0.417000 1.00800 0 + 63519 TIP3 13085 TIP3 OH2 OT -0.834000 15.9994 0 + 63520 TIP3 13085 TIP3 H1 HT 0.417000 1.00800 0 + 63521 TIP3 13085 TIP3 H2 HT 0.417000 1.00800 0 + 63522 TIP3 13086 TIP3 OH2 OT -0.834000 15.9994 0 + 63523 TIP3 13086 TIP3 H1 HT 0.417000 1.00800 0 + 63524 TIP3 13086 TIP3 H2 HT 0.417000 1.00800 0 + 63525 TIP3 13087 TIP3 OH2 OT -0.834000 15.9994 0 + 63526 TIP3 13087 TIP3 H1 HT 0.417000 1.00800 0 + 63527 TIP3 13087 TIP3 H2 HT 0.417000 1.00800 0 + 63528 TIP3 13088 TIP3 OH2 OT -0.834000 15.9994 0 + 63529 TIP3 13088 TIP3 H1 HT 0.417000 1.00800 0 + 63530 TIP3 13088 TIP3 H2 HT 0.417000 1.00800 0 + 63531 TIP3 13089 TIP3 OH2 OT -0.834000 15.9994 0 + 63532 TIP3 13089 TIP3 H1 HT 0.417000 1.00800 0 + 63533 TIP3 13089 TIP3 H2 HT 0.417000 1.00800 0 + 63534 TIP3 13090 TIP3 OH2 OT -0.834000 15.9994 0 + 63535 TIP3 13090 TIP3 H1 HT 0.417000 1.00800 0 + 63536 TIP3 13090 TIP3 H2 HT 0.417000 1.00800 0 + 63537 TIP3 13091 TIP3 OH2 OT -0.834000 15.9994 0 + 63538 TIP3 13091 TIP3 H1 HT 0.417000 1.00800 0 + 63539 TIP3 13091 TIP3 H2 HT 0.417000 1.00800 0 + 63540 TIP3 13092 TIP3 OH2 OT -0.834000 15.9994 0 + 63541 TIP3 13092 TIP3 H1 HT 0.417000 1.00800 0 + 63542 TIP3 13092 TIP3 H2 HT 0.417000 1.00800 0 + 63543 TIP3 13093 TIP3 OH2 OT -0.834000 15.9994 0 + 63544 TIP3 13093 TIP3 H1 HT 0.417000 1.00800 0 + 63545 TIP3 13093 TIP3 H2 HT 0.417000 1.00800 0 + 63546 TIP3 13094 TIP3 OH2 OT -0.834000 15.9994 0 + 63547 TIP3 13094 TIP3 H1 HT 0.417000 1.00800 0 + 63548 TIP3 13094 TIP3 H2 HT 0.417000 1.00800 0 + 63549 TIP3 13095 TIP3 OH2 OT -0.834000 15.9994 0 + 63550 TIP3 13095 TIP3 H1 HT 0.417000 1.00800 0 + 63551 TIP3 13095 TIP3 H2 HT 0.417000 1.00800 0 + 63552 TIP3 13096 TIP3 OH2 OT -0.834000 15.9994 0 + 63553 TIP3 13096 TIP3 H1 HT 0.417000 1.00800 0 + 63554 TIP3 13096 TIP3 H2 HT 0.417000 1.00800 0 + 63555 TIP3 13097 TIP3 OH2 OT -0.834000 15.9994 0 + 63556 TIP3 13097 TIP3 H1 HT 0.417000 1.00800 0 + 63557 TIP3 13097 TIP3 H2 HT 0.417000 1.00800 0 + 63558 TIP3 13098 TIP3 OH2 OT -0.834000 15.9994 0 + 63559 TIP3 13098 TIP3 H1 HT 0.417000 1.00800 0 + 63560 TIP3 13098 TIP3 H2 HT 0.417000 1.00800 0 + 63561 TIP3 13099 TIP3 OH2 OT -0.834000 15.9994 0 + 63562 TIP3 13099 TIP3 H1 HT 0.417000 1.00800 0 + 63563 TIP3 13099 TIP3 H2 HT 0.417000 1.00800 0 + 63564 TIP3 13100 TIP3 OH2 OT -0.834000 15.9994 0 + 63565 TIP3 13100 TIP3 H1 HT 0.417000 1.00800 0 + 63566 TIP3 13100 TIP3 H2 HT 0.417000 1.00800 0 + 63567 TIP3 13101 TIP3 OH2 OT -0.834000 15.9994 0 + 63568 TIP3 13101 TIP3 H1 HT 0.417000 1.00800 0 + 63569 TIP3 13101 TIP3 H2 HT 0.417000 1.00800 0 + 63570 TIP3 13102 TIP3 OH2 OT -0.834000 15.9994 0 + 63571 TIP3 13102 TIP3 H1 HT 0.417000 1.00800 0 + 63572 TIP3 13102 TIP3 H2 HT 0.417000 1.00800 0 + 63573 TIP3 13103 TIP3 OH2 OT -0.834000 15.9994 0 + 63574 TIP3 13103 TIP3 H1 HT 0.417000 1.00800 0 + 63575 TIP3 13103 TIP3 H2 HT 0.417000 1.00800 0 + 63576 TIP3 13104 TIP3 OH2 OT -0.834000 15.9994 0 + 63577 TIP3 13104 TIP3 H1 HT 0.417000 1.00800 0 + 63578 TIP3 13104 TIP3 H2 HT 0.417000 1.00800 0 + 63579 TIP3 13105 TIP3 OH2 OT -0.834000 15.9994 0 + 63580 TIP3 13105 TIP3 H1 HT 0.417000 1.00800 0 + 63581 TIP3 13105 TIP3 H2 HT 0.417000 1.00800 0 + 63582 TIP3 13106 TIP3 OH2 OT -0.834000 15.9994 0 + 63583 TIP3 13106 TIP3 H1 HT 0.417000 1.00800 0 + 63584 TIP3 13106 TIP3 H2 HT 0.417000 1.00800 0 + 63585 TIP3 13107 TIP3 OH2 OT -0.834000 15.9994 0 + 63586 TIP3 13107 TIP3 H1 HT 0.417000 1.00800 0 + 63587 TIP3 13107 TIP3 H2 HT 0.417000 1.00800 0 + 63588 TIP3 13108 TIP3 OH2 OT -0.834000 15.9994 0 + 63589 TIP3 13108 TIP3 H1 HT 0.417000 1.00800 0 + 63590 TIP3 13108 TIP3 H2 HT 0.417000 1.00800 0 + 63591 TIP3 13109 TIP3 OH2 OT -0.834000 15.9994 0 + 63592 TIP3 13109 TIP3 H1 HT 0.417000 1.00800 0 + 63593 TIP3 13109 TIP3 H2 HT 0.417000 1.00800 0 + 63594 TIP3 13110 TIP3 OH2 OT -0.834000 15.9994 0 + 63595 TIP3 13110 TIP3 H1 HT 0.417000 1.00800 0 + 63596 TIP3 13110 TIP3 H2 HT 0.417000 1.00800 0 + 63597 TIP3 13111 TIP3 OH2 OT -0.834000 15.9994 0 + 63598 TIP3 13111 TIP3 H1 HT 0.417000 1.00800 0 + 63599 TIP3 13111 TIP3 H2 HT 0.417000 1.00800 0 + 63600 TIP3 13112 TIP3 OH2 OT -0.834000 15.9994 0 + 63601 TIP3 13112 TIP3 H1 HT 0.417000 1.00800 0 + 63602 TIP3 13112 TIP3 H2 HT 0.417000 1.00800 0 + 63603 TIP3 13113 TIP3 OH2 OT -0.834000 15.9994 0 + 63604 TIP3 13113 TIP3 H1 HT 0.417000 1.00800 0 + 63605 TIP3 13113 TIP3 H2 HT 0.417000 1.00800 0 + 63606 TIP3 13114 TIP3 OH2 OT -0.834000 15.9994 0 + 63607 TIP3 13114 TIP3 H1 HT 0.417000 1.00800 0 + 63608 TIP3 13114 TIP3 H2 HT 0.417000 1.00800 0 + 63609 TIP3 13115 TIP3 OH2 OT -0.834000 15.9994 0 + 63610 TIP3 13115 TIP3 H1 HT 0.417000 1.00800 0 + 63611 TIP3 13115 TIP3 H2 HT 0.417000 1.00800 0 + 63612 TIP3 13116 TIP3 OH2 OT -0.834000 15.9994 0 + 63613 TIP3 13116 TIP3 H1 HT 0.417000 1.00800 0 + 63614 TIP3 13116 TIP3 H2 HT 0.417000 1.00800 0 + 63615 TIP3 13117 TIP3 OH2 OT -0.834000 15.9994 0 + 63616 TIP3 13117 TIP3 H1 HT 0.417000 1.00800 0 + 63617 TIP3 13117 TIP3 H2 HT 0.417000 1.00800 0 + 63618 TIP3 13118 TIP3 OH2 OT -0.834000 15.9994 0 + 63619 TIP3 13118 TIP3 H1 HT 0.417000 1.00800 0 + 63620 TIP3 13118 TIP3 H2 HT 0.417000 1.00800 0 + 63621 TIP3 13119 TIP3 OH2 OT -0.834000 15.9994 0 + 63622 TIP3 13119 TIP3 H1 HT 0.417000 1.00800 0 + 63623 TIP3 13119 TIP3 H2 HT 0.417000 1.00800 0 + 63624 TIP3 13120 TIP3 OH2 OT -0.834000 15.9994 0 + 63625 TIP3 13120 TIP3 H1 HT 0.417000 1.00800 0 + 63626 TIP3 13120 TIP3 H2 HT 0.417000 1.00800 0 + 63627 TIP3 13121 TIP3 OH2 OT -0.834000 15.9994 0 + 63628 TIP3 13121 TIP3 H1 HT 0.417000 1.00800 0 + 63629 TIP3 13121 TIP3 H2 HT 0.417000 1.00800 0 + 63630 TIP3 13122 TIP3 OH2 OT -0.834000 15.9994 0 + 63631 TIP3 13122 TIP3 H1 HT 0.417000 1.00800 0 + 63632 TIP3 13122 TIP3 H2 HT 0.417000 1.00800 0 + 63633 TIP3 13123 TIP3 OH2 OT -0.834000 15.9994 0 + 63634 TIP3 13123 TIP3 H1 HT 0.417000 1.00800 0 + 63635 TIP3 13123 TIP3 H2 HT 0.417000 1.00800 0 + 63636 TIP3 13124 TIP3 OH2 OT -0.834000 15.9994 0 + 63637 TIP3 13124 TIP3 H1 HT 0.417000 1.00800 0 + 63638 TIP3 13124 TIP3 H2 HT 0.417000 1.00800 0 + 63639 TIP3 13125 TIP3 OH2 OT -0.834000 15.9994 0 + 63640 TIP3 13125 TIP3 H1 HT 0.417000 1.00800 0 + 63641 TIP3 13125 TIP3 H2 HT 0.417000 1.00800 0 + 63642 TIP3 13126 TIP3 OH2 OT -0.834000 15.9994 0 + 63643 TIP3 13126 TIP3 H1 HT 0.417000 1.00800 0 + 63644 TIP3 13126 TIP3 H2 HT 0.417000 1.00800 0 + 63645 TIP3 13127 TIP3 OH2 OT -0.834000 15.9994 0 + 63646 TIP3 13127 TIP3 H1 HT 0.417000 1.00800 0 + 63647 TIP3 13127 TIP3 H2 HT 0.417000 1.00800 0 + 63648 TIP3 13128 TIP3 OH2 OT -0.834000 15.9994 0 + 63649 TIP3 13128 TIP3 H1 HT 0.417000 1.00800 0 + 63650 TIP3 13128 TIP3 H2 HT 0.417000 1.00800 0 + 63651 TIP3 13129 TIP3 OH2 OT -0.834000 15.9994 0 + 63652 TIP3 13129 TIP3 H1 HT 0.417000 1.00800 0 + 63653 TIP3 13129 TIP3 H2 HT 0.417000 1.00800 0 + 63654 TIP3 13130 TIP3 OH2 OT -0.834000 15.9994 0 + 63655 TIP3 13130 TIP3 H1 HT 0.417000 1.00800 0 + 63656 TIP3 13130 TIP3 H2 HT 0.417000 1.00800 0 + 63657 TIP3 13131 TIP3 OH2 OT -0.834000 15.9994 0 + 63658 TIP3 13131 TIP3 H1 HT 0.417000 1.00800 0 + 63659 TIP3 13131 TIP3 H2 HT 0.417000 1.00800 0 + 63660 TIP3 13132 TIP3 OH2 OT -0.834000 15.9994 0 + 63661 TIP3 13132 TIP3 H1 HT 0.417000 1.00800 0 + 63662 TIP3 13132 TIP3 H2 HT 0.417000 1.00800 0 + 63663 TIP3 13133 TIP3 OH2 OT -0.834000 15.9994 0 + 63664 TIP3 13133 TIP3 H1 HT 0.417000 1.00800 0 + 63665 TIP3 13133 TIP3 H2 HT 0.417000 1.00800 0 + 63666 TIP3 13134 TIP3 OH2 OT -0.834000 15.9994 0 + 63667 TIP3 13134 TIP3 H1 HT 0.417000 1.00800 0 + 63668 TIP3 13134 TIP3 H2 HT 0.417000 1.00800 0 + 63669 TIP3 13135 TIP3 OH2 OT -0.834000 15.9994 0 + 63670 TIP3 13135 TIP3 H1 HT 0.417000 1.00800 0 + 63671 TIP3 13135 TIP3 H2 HT 0.417000 1.00800 0 + 63672 TIP3 13136 TIP3 OH2 OT -0.834000 15.9994 0 + 63673 TIP3 13136 TIP3 H1 HT 0.417000 1.00800 0 + 63674 TIP3 13136 TIP3 H2 HT 0.417000 1.00800 0 + 63675 TIP3 13137 TIP3 OH2 OT -0.834000 15.9994 0 + 63676 TIP3 13137 TIP3 H1 HT 0.417000 1.00800 0 + 63677 TIP3 13137 TIP3 H2 HT 0.417000 1.00800 0 + 63678 TIP3 13138 TIP3 OH2 OT -0.834000 15.9994 0 + 63679 TIP3 13138 TIP3 H1 HT 0.417000 1.00800 0 + 63680 TIP3 13138 TIP3 H2 HT 0.417000 1.00800 0 + 63681 TIP3 13139 TIP3 OH2 OT -0.834000 15.9994 0 + 63682 TIP3 13139 TIP3 H1 HT 0.417000 1.00800 0 + 63683 TIP3 13139 TIP3 H2 HT 0.417000 1.00800 0 + 63684 TIP3 13140 TIP3 OH2 OT -0.834000 15.9994 0 + 63685 TIP3 13140 TIP3 H1 HT 0.417000 1.00800 0 + 63686 TIP3 13140 TIP3 H2 HT 0.417000 1.00800 0 + 63687 TIP3 13141 TIP3 OH2 OT -0.834000 15.9994 0 + 63688 TIP3 13141 TIP3 H1 HT 0.417000 1.00800 0 + 63689 TIP3 13141 TIP3 H2 HT 0.417000 1.00800 0 + 63690 TIP3 13142 TIP3 OH2 OT -0.834000 15.9994 0 + 63691 TIP3 13142 TIP3 H1 HT 0.417000 1.00800 0 + 63692 TIP3 13142 TIP3 H2 HT 0.417000 1.00800 0 + 63693 TIP3 13143 TIP3 OH2 OT -0.834000 15.9994 0 + 63694 TIP3 13143 TIP3 H1 HT 0.417000 1.00800 0 + 63695 TIP3 13143 TIP3 H2 HT 0.417000 1.00800 0 + 63696 TIP3 13144 TIP3 OH2 OT -0.834000 15.9994 0 + 63697 TIP3 13144 TIP3 H1 HT 0.417000 1.00800 0 + 63698 TIP3 13144 TIP3 H2 HT 0.417000 1.00800 0 + 63699 TIP3 13145 TIP3 OH2 OT -0.834000 15.9994 0 + 63700 TIP3 13145 TIP3 H1 HT 0.417000 1.00800 0 + 63701 TIP3 13145 TIP3 H2 HT 0.417000 1.00800 0 + 63702 TIP3 13146 TIP3 OH2 OT -0.834000 15.9994 0 + 63703 TIP3 13146 TIP3 H1 HT 0.417000 1.00800 0 + 63704 TIP3 13146 TIP3 H2 HT 0.417000 1.00800 0 + 63705 TIP3 13147 TIP3 OH2 OT -0.834000 15.9994 0 + 63706 TIP3 13147 TIP3 H1 HT 0.417000 1.00800 0 + 63707 TIP3 13147 TIP3 H2 HT 0.417000 1.00800 0 + 63708 TIP3 13148 TIP3 OH2 OT -0.834000 15.9994 0 + 63709 TIP3 13148 TIP3 H1 HT 0.417000 1.00800 0 + 63710 TIP3 13148 TIP3 H2 HT 0.417000 1.00800 0 + 63711 TIP3 13149 TIP3 OH2 OT -0.834000 15.9994 0 + 63712 TIP3 13149 TIP3 H1 HT 0.417000 1.00800 0 + 63713 TIP3 13149 TIP3 H2 HT 0.417000 1.00800 0 + 63714 TIP3 13150 TIP3 OH2 OT -0.834000 15.9994 0 + 63715 TIP3 13150 TIP3 H1 HT 0.417000 1.00800 0 + 63716 TIP3 13150 TIP3 H2 HT 0.417000 1.00800 0 + 63717 TIP3 13151 TIP3 OH2 OT -0.834000 15.9994 0 + 63718 TIP3 13151 TIP3 H1 HT 0.417000 1.00800 0 + 63719 TIP3 13151 TIP3 H2 HT 0.417000 1.00800 0 + 63720 TIP3 13152 TIP3 OH2 OT -0.834000 15.9994 0 + 63721 TIP3 13152 TIP3 H1 HT 0.417000 1.00800 0 + 63722 TIP3 13152 TIP3 H2 HT 0.417000 1.00800 0 + 63723 TIP3 13153 TIP3 OH2 OT -0.834000 15.9994 0 + 63724 TIP3 13153 TIP3 H1 HT 0.417000 1.00800 0 + 63725 TIP3 13153 TIP3 H2 HT 0.417000 1.00800 0 + 63726 TIP3 13154 TIP3 OH2 OT -0.834000 15.9994 0 + 63727 TIP3 13154 TIP3 H1 HT 0.417000 1.00800 0 + 63728 TIP3 13154 TIP3 H2 HT 0.417000 1.00800 0 + 63729 TIP3 13155 TIP3 OH2 OT -0.834000 15.9994 0 + 63730 TIP3 13155 TIP3 H1 HT 0.417000 1.00800 0 + 63731 TIP3 13155 TIP3 H2 HT 0.417000 1.00800 0 + 63732 TIP3 13156 TIP3 OH2 OT -0.834000 15.9994 0 + 63733 TIP3 13156 TIP3 H1 HT 0.417000 1.00800 0 + 63734 TIP3 13156 TIP3 H2 HT 0.417000 1.00800 0 + 63735 TIP3 13157 TIP3 OH2 OT -0.834000 15.9994 0 + 63736 TIP3 13157 TIP3 H1 HT 0.417000 1.00800 0 + 63737 TIP3 13157 TIP3 H2 HT 0.417000 1.00800 0 + 63738 TIP3 13158 TIP3 OH2 OT -0.834000 15.9994 0 + 63739 TIP3 13158 TIP3 H1 HT 0.417000 1.00800 0 + 63740 TIP3 13158 TIP3 H2 HT 0.417000 1.00800 0 + 63741 TIP3 13159 TIP3 OH2 OT -0.834000 15.9994 0 + 63742 TIP3 13159 TIP3 H1 HT 0.417000 1.00800 0 + 63743 TIP3 13159 TIP3 H2 HT 0.417000 1.00800 0 + 63744 TIP3 13160 TIP3 OH2 OT -0.834000 15.9994 0 + 63745 TIP3 13160 TIP3 H1 HT 0.417000 1.00800 0 + 63746 TIP3 13160 TIP3 H2 HT 0.417000 1.00800 0 + 63747 TIP3 13161 TIP3 OH2 OT -0.834000 15.9994 0 + 63748 TIP3 13161 TIP3 H1 HT 0.417000 1.00800 0 + 63749 TIP3 13161 TIP3 H2 HT 0.417000 1.00800 0 + 63750 TIP3 13162 TIP3 OH2 OT -0.834000 15.9994 0 + 63751 TIP3 13162 TIP3 H1 HT 0.417000 1.00800 0 + 63752 TIP3 13162 TIP3 H2 HT 0.417000 1.00800 0 + 63753 TIP3 13163 TIP3 OH2 OT -0.834000 15.9994 0 + 63754 TIP3 13163 TIP3 H1 HT 0.417000 1.00800 0 + 63755 TIP3 13163 TIP3 H2 HT 0.417000 1.00800 0 + 63756 TIP3 13164 TIP3 OH2 OT -0.834000 15.9994 0 + 63757 TIP3 13164 TIP3 H1 HT 0.417000 1.00800 0 + 63758 TIP3 13164 TIP3 H2 HT 0.417000 1.00800 0 + 63759 TIP3 13165 TIP3 OH2 OT -0.834000 15.9994 0 + 63760 TIP3 13165 TIP3 H1 HT 0.417000 1.00800 0 + 63761 TIP3 13165 TIP3 H2 HT 0.417000 1.00800 0 + 63762 TIP3 13166 TIP3 OH2 OT -0.834000 15.9994 0 + 63763 TIP3 13166 TIP3 H1 HT 0.417000 1.00800 0 + 63764 TIP3 13166 TIP3 H2 HT 0.417000 1.00800 0 + 63765 TIP3 13167 TIP3 OH2 OT -0.834000 15.9994 0 + 63766 TIP3 13167 TIP3 H1 HT 0.417000 1.00800 0 + 63767 TIP3 13167 TIP3 H2 HT 0.417000 1.00800 0 + 63768 TIP3 13168 TIP3 OH2 OT -0.834000 15.9994 0 + 63769 TIP3 13168 TIP3 H1 HT 0.417000 1.00800 0 + 63770 TIP3 13168 TIP3 H2 HT 0.417000 1.00800 0 + 63771 TIP3 13169 TIP3 OH2 OT -0.834000 15.9994 0 + 63772 TIP3 13169 TIP3 H1 HT 0.417000 1.00800 0 + 63773 TIP3 13169 TIP3 H2 HT 0.417000 1.00800 0 + 63774 TIP3 13170 TIP3 OH2 OT -0.834000 15.9994 0 + 63775 TIP3 13170 TIP3 H1 HT 0.417000 1.00800 0 + 63776 TIP3 13170 TIP3 H2 HT 0.417000 1.00800 0 + 63777 TIP3 13171 TIP3 OH2 OT -0.834000 15.9994 0 + 63778 TIP3 13171 TIP3 H1 HT 0.417000 1.00800 0 + 63779 TIP3 13171 TIP3 H2 HT 0.417000 1.00800 0 + 63780 TIP3 13172 TIP3 OH2 OT -0.834000 15.9994 0 + 63781 TIP3 13172 TIP3 H1 HT 0.417000 1.00800 0 + 63782 TIP3 13172 TIP3 H2 HT 0.417000 1.00800 0 + 63783 TIP3 13173 TIP3 OH2 OT -0.834000 15.9994 0 + 63784 TIP3 13173 TIP3 H1 HT 0.417000 1.00800 0 + 63785 TIP3 13173 TIP3 H2 HT 0.417000 1.00800 0 + 63786 TIP3 13174 TIP3 OH2 OT -0.834000 15.9994 0 + 63787 TIP3 13174 TIP3 H1 HT 0.417000 1.00800 0 + 63788 TIP3 13174 TIP3 H2 HT 0.417000 1.00800 0 + 63789 TIP3 13175 TIP3 OH2 OT -0.834000 15.9994 0 + 63790 TIP3 13175 TIP3 H1 HT 0.417000 1.00800 0 + 63791 TIP3 13175 TIP3 H2 HT 0.417000 1.00800 0 + 63792 TIP3 13176 TIP3 OH2 OT -0.834000 15.9994 0 + 63793 TIP3 13176 TIP3 H1 HT 0.417000 1.00800 0 + 63794 TIP3 13176 TIP3 H2 HT 0.417000 1.00800 0 + 63795 TIP3 13177 TIP3 OH2 OT -0.834000 15.9994 0 + 63796 TIP3 13177 TIP3 H1 HT 0.417000 1.00800 0 + 63797 TIP3 13177 TIP3 H2 HT 0.417000 1.00800 0 + 63798 TIP3 13178 TIP3 OH2 OT -0.834000 15.9994 0 + 63799 TIP3 13178 TIP3 H1 HT 0.417000 1.00800 0 + 63800 TIP3 13178 TIP3 H2 HT 0.417000 1.00800 0 + 63801 TIP3 13179 TIP3 OH2 OT -0.834000 15.9994 0 + 63802 TIP3 13179 TIP3 H1 HT 0.417000 1.00800 0 + 63803 TIP3 13179 TIP3 H2 HT 0.417000 1.00800 0 + 63804 TIP3 13180 TIP3 OH2 OT -0.834000 15.9994 0 + 63805 TIP3 13180 TIP3 H1 HT 0.417000 1.00800 0 + 63806 TIP3 13180 TIP3 H2 HT 0.417000 1.00800 0 + 63807 TIP3 13181 TIP3 OH2 OT -0.834000 15.9994 0 + 63808 TIP3 13181 TIP3 H1 HT 0.417000 1.00800 0 + 63809 TIP3 13181 TIP3 H2 HT 0.417000 1.00800 0 + 63810 TIP3 13182 TIP3 OH2 OT -0.834000 15.9994 0 + 63811 TIP3 13182 TIP3 H1 HT 0.417000 1.00800 0 + 63812 TIP3 13182 TIP3 H2 HT 0.417000 1.00800 0 + 63813 TIP3 13183 TIP3 OH2 OT -0.834000 15.9994 0 + 63814 TIP3 13183 TIP3 H1 HT 0.417000 1.00800 0 + 63815 TIP3 13183 TIP3 H2 HT 0.417000 1.00800 0 + 63816 TIP3 13184 TIP3 OH2 OT -0.834000 15.9994 0 + 63817 TIP3 13184 TIP3 H1 HT 0.417000 1.00800 0 + 63818 TIP3 13184 TIP3 H2 HT 0.417000 1.00800 0 + 63819 TIP3 13185 TIP3 OH2 OT -0.834000 15.9994 0 + 63820 TIP3 13185 TIP3 H1 HT 0.417000 1.00800 0 + 63821 TIP3 13185 TIP3 H2 HT 0.417000 1.00800 0 + 63822 TIP3 13186 TIP3 OH2 OT -0.834000 15.9994 0 + 63823 TIP3 13186 TIP3 H1 HT 0.417000 1.00800 0 + 63824 TIP3 13186 TIP3 H2 HT 0.417000 1.00800 0 + 63825 TIP3 13187 TIP3 OH2 OT -0.834000 15.9994 0 + 63826 TIP3 13187 TIP3 H1 HT 0.417000 1.00800 0 + 63827 TIP3 13187 TIP3 H2 HT 0.417000 1.00800 0 + 63828 TIP3 13188 TIP3 OH2 OT -0.834000 15.9994 0 + 63829 TIP3 13188 TIP3 H1 HT 0.417000 1.00800 0 + 63830 TIP3 13188 TIP3 H2 HT 0.417000 1.00800 0 + 63831 TIP3 13189 TIP3 OH2 OT -0.834000 15.9994 0 + 63832 TIP3 13189 TIP3 H1 HT 0.417000 1.00800 0 + 63833 TIP3 13189 TIP3 H2 HT 0.417000 1.00800 0 + 63834 TIP3 13190 TIP3 OH2 OT -0.834000 15.9994 0 + 63835 TIP3 13190 TIP3 H1 HT 0.417000 1.00800 0 + 63836 TIP3 13190 TIP3 H2 HT 0.417000 1.00800 0 + 63837 TIP3 13191 TIP3 OH2 OT -0.834000 15.9994 0 + 63838 TIP3 13191 TIP3 H1 HT 0.417000 1.00800 0 + 63839 TIP3 13191 TIP3 H2 HT 0.417000 1.00800 0 + 63840 TIP3 13192 TIP3 OH2 OT -0.834000 15.9994 0 + 63841 TIP3 13192 TIP3 H1 HT 0.417000 1.00800 0 + 63842 TIP3 13192 TIP3 H2 HT 0.417000 1.00800 0 + 63843 TIP3 13193 TIP3 OH2 OT -0.834000 15.9994 0 + 63844 TIP3 13193 TIP3 H1 HT 0.417000 1.00800 0 + 63845 TIP3 13193 TIP3 H2 HT 0.417000 1.00800 0 + 63846 TIP3 13194 TIP3 OH2 OT -0.834000 15.9994 0 + 63847 TIP3 13194 TIP3 H1 HT 0.417000 1.00800 0 + 63848 TIP3 13194 TIP3 H2 HT 0.417000 1.00800 0 + 63849 TIP3 13195 TIP3 OH2 OT -0.834000 15.9994 0 + 63850 TIP3 13195 TIP3 H1 HT 0.417000 1.00800 0 + 63851 TIP3 13195 TIP3 H2 HT 0.417000 1.00800 0 + 63852 TIP3 13196 TIP3 OH2 OT -0.834000 15.9994 0 + 63853 TIP3 13196 TIP3 H1 HT 0.417000 1.00800 0 + 63854 TIP3 13196 TIP3 H2 HT 0.417000 1.00800 0 + 63855 TIP3 13197 TIP3 OH2 OT -0.834000 15.9994 0 + 63856 TIP3 13197 TIP3 H1 HT 0.417000 1.00800 0 + 63857 TIP3 13197 TIP3 H2 HT 0.417000 1.00800 0 + 63858 TIP3 13198 TIP3 OH2 OT -0.834000 15.9994 0 + 63859 TIP3 13198 TIP3 H1 HT 0.417000 1.00800 0 + 63860 TIP3 13198 TIP3 H2 HT 0.417000 1.00800 0 + 63861 TIP3 13199 TIP3 OH2 OT -0.834000 15.9994 0 + 63862 TIP3 13199 TIP3 H1 HT 0.417000 1.00800 0 + 63863 TIP3 13199 TIP3 H2 HT 0.417000 1.00800 0 + 63864 TIP3 13200 TIP3 OH2 OT -0.834000 15.9994 0 + 63865 TIP3 13200 TIP3 H1 HT 0.417000 1.00800 0 + 63866 TIP3 13200 TIP3 H2 HT 0.417000 1.00800 0 + 63867 TIP3 13201 TIP3 OH2 OT -0.834000 15.9994 0 + 63868 TIP3 13201 TIP3 H1 HT 0.417000 1.00800 0 + 63869 TIP3 13201 TIP3 H2 HT 0.417000 1.00800 0 + 63870 TIP3 13202 TIP3 OH2 OT -0.834000 15.9994 0 + 63871 TIP3 13202 TIP3 H1 HT 0.417000 1.00800 0 + 63872 TIP3 13202 TIP3 H2 HT 0.417000 1.00800 0 + 63873 TIP3 13203 TIP3 OH2 OT -0.834000 15.9994 0 + 63874 TIP3 13203 TIP3 H1 HT 0.417000 1.00800 0 + 63875 TIP3 13203 TIP3 H2 HT 0.417000 1.00800 0 + 63876 TIP3 13204 TIP3 OH2 OT -0.834000 15.9994 0 + 63877 TIP3 13204 TIP3 H1 HT 0.417000 1.00800 0 + 63878 TIP3 13204 TIP3 H2 HT 0.417000 1.00800 0 + 63879 TIP3 13205 TIP3 OH2 OT -0.834000 15.9994 0 + 63880 TIP3 13205 TIP3 H1 HT 0.417000 1.00800 0 + 63881 TIP3 13205 TIP3 H2 HT 0.417000 1.00800 0 + 63882 TIP3 13206 TIP3 OH2 OT -0.834000 15.9994 0 + 63883 TIP3 13206 TIP3 H1 HT 0.417000 1.00800 0 + 63884 TIP3 13206 TIP3 H2 HT 0.417000 1.00800 0 + 63885 TIP3 13207 TIP3 OH2 OT -0.834000 15.9994 0 + 63886 TIP3 13207 TIP3 H1 HT 0.417000 1.00800 0 + 63887 TIP3 13207 TIP3 H2 HT 0.417000 1.00800 0 + 63888 TIP3 13208 TIP3 OH2 OT -0.834000 15.9994 0 + 63889 TIP3 13208 TIP3 H1 HT 0.417000 1.00800 0 + 63890 TIP3 13208 TIP3 H2 HT 0.417000 1.00800 0 + 63891 TIP3 13209 TIP3 OH2 OT -0.834000 15.9994 0 + 63892 TIP3 13209 TIP3 H1 HT 0.417000 1.00800 0 + 63893 TIP3 13209 TIP3 H2 HT 0.417000 1.00800 0 + 63894 TIP3 13210 TIP3 OH2 OT -0.834000 15.9994 0 + 63895 TIP3 13210 TIP3 H1 HT 0.417000 1.00800 0 + 63896 TIP3 13210 TIP3 H2 HT 0.417000 1.00800 0 + 63897 TIP3 13211 TIP3 OH2 OT -0.834000 15.9994 0 + 63898 TIP3 13211 TIP3 H1 HT 0.417000 1.00800 0 + 63899 TIP3 13211 TIP3 H2 HT 0.417000 1.00800 0 + 63900 TIP3 13212 TIP3 OH2 OT -0.834000 15.9994 0 + 63901 TIP3 13212 TIP3 H1 HT 0.417000 1.00800 0 + 63902 TIP3 13212 TIP3 H2 HT 0.417000 1.00800 0 + 63903 TIP3 13213 TIP3 OH2 OT -0.834000 15.9994 0 + 63904 TIP3 13213 TIP3 H1 HT 0.417000 1.00800 0 + 63905 TIP3 13213 TIP3 H2 HT 0.417000 1.00800 0 + 63906 TIP3 13214 TIP3 OH2 OT -0.834000 15.9994 0 + 63907 TIP3 13214 TIP3 H1 HT 0.417000 1.00800 0 + 63908 TIP3 13214 TIP3 H2 HT 0.417000 1.00800 0 + 63909 TIP3 13215 TIP3 OH2 OT -0.834000 15.9994 0 + 63910 TIP3 13215 TIP3 H1 HT 0.417000 1.00800 0 + 63911 TIP3 13215 TIP3 H2 HT 0.417000 1.00800 0 + 63912 TIP3 13216 TIP3 OH2 OT -0.834000 15.9994 0 + 63913 TIP3 13216 TIP3 H1 HT 0.417000 1.00800 0 + 63914 TIP3 13216 TIP3 H2 HT 0.417000 1.00800 0 + 63915 TIP3 13217 TIP3 OH2 OT -0.834000 15.9994 0 + 63916 TIP3 13217 TIP3 H1 HT 0.417000 1.00800 0 + 63917 TIP3 13217 TIP3 H2 HT 0.417000 1.00800 0 + 63918 TIP3 13218 TIP3 OH2 OT -0.834000 15.9994 0 + 63919 TIP3 13218 TIP3 H1 HT 0.417000 1.00800 0 + 63920 TIP3 13218 TIP3 H2 HT 0.417000 1.00800 0 + 63921 TIP3 13219 TIP3 OH2 OT -0.834000 15.9994 0 + 63922 TIP3 13219 TIP3 H1 HT 0.417000 1.00800 0 + 63923 TIP3 13219 TIP3 H2 HT 0.417000 1.00800 0 + 63924 TIP3 13220 TIP3 OH2 OT -0.834000 15.9994 0 + 63925 TIP3 13220 TIP3 H1 HT 0.417000 1.00800 0 + 63926 TIP3 13220 TIP3 H2 HT 0.417000 1.00800 0 + 63927 TIP3 13221 TIP3 OH2 OT -0.834000 15.9994 0 + 63928 TIP3 13221 TIP3 H1 HT 0.417000 1.00800 0 + 63929 TIP3 13221 TIP3 H2 HT 0.417000 1.00800 0 + 63930 TIP3 13222 TIP3 OH2 OT -0.834000 15.9994 0 + 63931 TIP3 13222 TIP3 H1 HT 0.417000 1.00800 0 + 63932 TIP3 13222 TIP3 H2 HT 0.417000 1.00800 0 + 63933 TIP3 13223 TIP3 OH2 OT -0.834000 15.9994 0 + 63934 TIP3 13223 TIP3 H1 HT 0.417000 1.00800 0 + 63935 TIP3 13223 TIP3 H2 HT 0.417000 1.00800 0 + 63936 TIP3 13224 TIP3 OH2 OT -0.834000 15.9994 0 + 63937 TIP3 13224 TIP3 H1 HT 0.417000 1.00800 0 + 63938 TIP3 13224 TIP3 H2 HT 0.417000 1.00800 0 + 63939 TIP3 13225 TIP3 OH2 OT -0.834000 15.9994 0 + 63940 TIP3 13225 TIP3 H1 HT 0.417000 1.00800 0 + 63941 TIP3 13225 TIP3 H2 HT 0.417000 1.00800 0 + 63942 TIP3 13226 TIP3 OH2 OT -0.834000 15.9994 0 + 63943 TIP3 13226 TIP3 H1 HT 0.417000 1.00800 0 + 63944 TIP3 13226 TIP3 H2 HT 0.417000 1.00800 0 + 63945 TIP3 13227 TIP3 OH2 OT -0.834000 15.9994 0 + 63946 TIP3 13227 TIP3 H1 HT 0.417000 1.00800 0 + 63947 TIP3 13227 TIP3 H2 HT 0.417000 1.00800 0 + 63948 TIP3 13228 TIP3 OH2 OT -0.834000 15.9994 0 + 63949 TIP3 13228 TIP3 H1 HT 0.417000 1.00800 0 + 63950 TIP3 13228 TIP3 H2 HT 0.417000 1.00800 0 + 63951 TIP3 13229 TIP3 OH2 OT -0.834000 15.9994 0 + 63952 TIP3 13229 TIP3 H1 HT 0.417000 1.00800 0 + 63953 TIP3 13229 TIP3 H2 HT 0.417000 1.00800 0 + 63954 TIP3 13230 TIP3 OH2 OT -0.834000 15.9994 0 + 63955 TIP3 13230 TIP3 H1 HT 0.417000 1.00800 0 + 63956 TIP3 13230 TIP3 H2 HT 0.417000 1.00800 0 + 63957 TIP3 13231 TIP3 OH2 OT -0.834000 15.9994 0 + 63958 TIP3 13231 TIP3 H1 HT 0.417000 1.00800 0 + 63959 TIP3 13231 TIP3 H2 HT 0.417000 1.00800 0 + 63960 TIP3 13232 TIP3 OH2 OT -0.834000 15.9994 0 + 63961 TIP3 13232 TIP3 H1 HT 0.417000 1.00800 0 + 63962 TIP3 13232 TIP3 H2 HT 0.417000 1.00800 0 + 63963 TIP3 13233 TIP3 OH2 OT -0.834000 15.9994 0 + 63964 TIP3 13233 TIP3 H1 HT 0.417000 1.00800 0 + 63965 TIP3 13233 TIP3 H2 HT 0.417000 1.00800 0 + 63966 TIP3 13234 TIP3 OH2 OT -0.834000 15.9994 0 + 63967 TIP3 13234 TIP3 H1 HT 0.417000 1.00800 0 + 63968 TIP3 13234 TIP3 H2 HT 0.417000 1.00800 0 + 63969 TIP3 13235 TIP3 OH2 OT -0.834000 15.9994 0 + 63970 TIP3 13235 TIP3 H1 HT 0.417000 1.00800 0 + 63971 TIP3 13235 TIP3 H2 HT 0.417000 1.00800 0 + 63972 TIP3 13236 TIP3 OH2 OT -0.834000 15.9994 0 + 63973 TIP3 13236 TIP3 H1 HT 0.417000 1.00800 0 + 63974 TIP3 13236 TIP3 H2 HT 0.417000 1.00800 0 + 63975 TIP3 13237 TIP3 OH2 OT -0.834000 15.9994 0 + 63976 TIP3 13237 TIP3 H1 HT 0.417000 1.00800 0 + 63977 TIP3 13237 TIP3 H2 HT 0.417000 1.00800 0 + 63978 TIP3 13238 TIP3 OH2 OT -0.834000 15.9994 0 + 63979 TIP3 13238 TIP3 H1 HT 0.417000 1.00800 0 + 63980 TIP3 13238 TIP3 H2 HT 0.417000 1.00800 0 + 63981 TIP3 13239 TIP3 OH2 OT -0.834000 15.9994 0 + 63982 TIP3 13239 TIP3 H1 HT 0.417000 1.00800 0 + 63983 TIP3 13239 TIP3 H2 HT 0.417000 1.00800 0 + 63984 TIP3 13240 TIP3 OH2 OT -0.834000 15.9994 0 + 63985 TIP3 13240 TIP3 H1 HT 0.417000 1.00800 0 + 63986 TIP3 13240 TIP3 H2 HT 0.417000 1.00800 0 + 63987 TIP3 13241 TIP3 OH2 OT -0.834000 15.9994 0 + 63988 TIP3 13241 TIP3 H1 HT 0.417000 1.00800 0 + 63989 TIP3 13241 TIP3 H2 HT 0.417000 1.00800 0 + 63990 TIP3 13242 TIP3 OH2 OT -0.834000 15.9994 0 + 63991 TIP3 13242 TIP3 H1 HT 0.417000 1.00800 0 + 63992 TIP3 13242 TIP3 H2 HT 0.417000 1.00800 0 + 63993 TIP3 13243 TIP3 OH2 OT -0.834000 15.9994 0 + 63994 TIP3 13243 TIP3 H1 HT 0.417000 1.00800 0 + 63995 TIP3 13243 TIP3 H2 HT 0.417000 1.00800 0 + 63996 TIP3 13244 TIP3 OH2 OT -0.834000 15.9994 0 + 63997 TIP3 13244 TIP3 H1 HT 0.417000 1.00800 0 + 63998 TIP3 13244 TIP3 H2 HT 0.417000 1.00800 0 + 63999 TIP3 13245 TIP3 OH2 OT -0.834000 15.9994 0 + 64000 TIP3 13245 TIP3 H1 HT 0.417000 1.00800 0 + 64001 TIP3 13245 TIP3 H2 HT 0.417000 1.00800 0 + 64002 TIP3 13246 TIP3 OH2 OT -0.834000 15.9994 0 + 64003 TIP3 13246 TIP3 H1 HT 0.417000 1.00800 0 + 64004 TIP3 13246 TIP3 H2 HT 0.417000 1.00800 0 + 64005 TIP3 13247 TIP3 OH2 OT -0.834000 15.9994 0 + 64006 TIP3 13247 TIP3 H1 HT 0.417000 1.00800 0 + 64007 TIP3 13247 TIP3 H2 HT 0.417000 1.00800 0 + 64008 TIP3 13248 TIP3 OH2 OT -0.834000 15.9994 0 + 64009 TIP3 13248 TIP3 H1 HT 0.417000 1.00800 0 + 64010 TIP3 13248 TIP3 H2 HT 0.417000 1.00800 0 + 64011 TIP3 13249 TIP3 OH2 OT -0.834000 15.9994 0 + 64012 TIP3 13249 TIP3 H1 HT 0.417000 1.00800 0 + 64013 TIP3 13249 TIP3 H2 HT 0.417000 1.00800 0 + 64014 TIP3 13250 TIP3 OH2 OT -0.834000 15.9994 0 + 64015 TIP3 13250 TIP3 H1 HT 0.417000 1.00800 0 + 64016 TIP3 13250 TIP3 H2 HT 0.417000 1.00800 0 + 64017 TIP3 13251 TIP3 OH2 OT -0.834000 15.9994 0 + 64018 TIP3 13251 TIP3 H1 HT 0.417000 1.00800 0 + 64019 TIP3 13251 TIP3 H2 HT 0.417000 1.00800 0 + 64020 TIP3 13252 TIP3 OH2 OT -0.834000 15.9994 0 + 64021 TIP3 13252 TIP3 H1 HT 0.417000 1.00800 0 + 64022 TIP3 13252 TIP3 H2 HT 0.417000 1.00800 0 + 64023 TIP3 13253 TIP3 OH2 OT -0.834000 15.9994 0 + 64024 TIP3 13253 TIP3 H1 HT 0.417000 1.00800 0 + 64025 TIP3 13253 TIP3 H2 HT 0.417000 1.00800 0 + 64026 TIP3 13254 TIP3 OH2 OT -0.834000 15.9994 0 + 64027 TIP3 13254 TIP3 H1 HT 0.417000 1.00800 0 + 64028 TIP3 13254 TIP3 H2 HT 0.417000 1.00800 0 + 64029 TIP3 13255 TIP3 OH2 OT -0.834000 15.9994 0 + 64030 TIP3 13255 TIP3 H1 HT 0.417000 1.00800 0 + 64031 TIP3 13255 TIP3 H2 HT 0.417000 1.00800 0 + 64032 TIP3 13256 TIP3 OH2 OT -0.834000 15.9994 0 + 64033 TIP3 13256 TIP3 H1 HT 0.417000 1.00800 0 + 64034 TIP3 13256 TIP3 H2 HT 0.417000 1.00800 0 + 64035 TIP3 13257 TIP3 OH2 OT -0.834000 15.9994 0 + 64036 TIP3 13257 TIP3 H1 HT 0.417000 1.00800 0 + 64037 TIP3 13257 TIP3 H2 HT 0.417000 1.00800 0 + 64038 TIP3 13258 TIP3 OH2 OT -0.834000 15.9994 0 + 64039 TIP3 13258 TIP3 H1 HT 0.417000 1.00800 0 + 64040 TIP3 13258 TIP3 H2 HT 0.417000 1.00800 0 + 64041 TIP3 13259 TIP3 OH2 OT -0.834000 15.9994 0 + 64042 TIP3 13259 TIP3 H1 HT 0.417000 1.00800 0 + 64043 TIP3 13259 TIP3 H2 HT 0.417000 1.00800 0 + 64044 TIP3 13260 TIP3 OH2 OT -0.834000 15.9994 0 + 64045 TIP3 13260 TIP3 H1 HT 0.417000 1.00800 0 + 64046 TIP3 13260 TIP3 H2 HT 0.417000 1.00800 0 + 64047 TIP3 13261 TIP3 OH2 OT -0.834000 15.9994 0 + 64048 TIP3 13261 TIP3 H1 HT 0.417000 1.00800 0 + 64049 TIP3 13261 TIP3 H2 HT 0.417000 1.00800 0 + 64050 TIP3 13262 TIP3 OH2 OT -0.834000 15.9994 0 + 64051 TIP3 13262 TIP3 H1 HT 0.417000 1.00800 0 + 64052 TIP3 13262 TIP3 H2 HT 0.417000 1.00800 0 + 64053 TIP3 13263 TIP3 OH2 OT -0.834000 15.9994 0 + 64054 TIP3 13263 TIP3 H1 HT 0.417000 1.00800 0 + 64055 TIP3 13263 TIP3 H2 HT 0.417000 1.00800 0 + 64056 TIP3 13264 TIP3 OH2 OT -0.834000 15.9994 0 + 64057 TIP3 13264 TIP3 H1 HT 0.417000 1.00800 0 + 64058 TIP3 13264 TIP3 H2 HT 0.417000 1.00800 0 + 64059 TIP3 13265 TIP3 OH2 OT -0.834000 15.9994 0 + 64060 TIP3 13265 TIP3 H1 HT 0.417000 1.00800 0 + 64061 TIP3 13265 TIP3 H2 HT 0.417000 1.00800 0 + 64062 TIP3 13266 TIP3 OH2 OT -0.834000 15.9994 0 + 64063 TIP3 13266 TIP3 H1 HT 0.417000 1.00800 0 + 64064 TIP3 13266 TIP3 H2 HT 0.417000 1.00800 0 + 64065 TIP3 13267 TIP3 OH2 OT -0.834000 15.9994 0 + 64066 TIP3 13267 TIP3 H1 HT 0.417000 1.00800 0 + 64067 TIP3 13267 TIP3 H2 HT 0.417000 1.00800 0 + 64068 TIP3 13268 TIP3 OH2 OT -0.834000 15.9994 0 + 64069 TIP3 13268 TIP3 H1 HT 0.417000 1.00800 0 + 64070 TIP3 13268 TIP3 H2 HT 0.417000 1.00800 0 + 64071 TIP3 13269 TIP3 OH2 OT -0.834000 15.9994 0 + 64072 TIP3 13269 TIP3 H1 HT 0.417000 1.00800 0 + 64073 TIP3 13269 TIP3 H2 HT 0.417000 1.00800 0 + 64074 TIP3 13270 TIP3 OH2 OT -0.834000 15.9994 0 + 64075 TIP3 13270 TIP3 H1 HT 0.417000 1.00800 0 + 64076 TIP3 13270 TIP3 H2 HT 0.417000 1.00800 0 + 64077 TIP3 13271 TIP3 OH2 OT -0.834000 15.9994 0 + 64078 TIP3 13271 TIP3 H1 HT 0.417000 1.00800 0 + 64079 TIP3 13271 TIP3 H2 HT 0.417000 1.00800 0 + 64080 TIP3 13272 TIP3 OH2 OT -0.834000 15.9994 0 + 64081 TIP3 13272 TIP3 H1 HT 0.417000 1.00800 0 + 64082 TIP3 13272 TIP3 H2 HT 0.417000 1.00800 0 + 64083 TIP3 13273 TIP3 OH2 OT -0.834000 15.9994 0 + 64084 TIP3 13273 TIP3 H1 HT 0.417000 1.00800 0 + 64085 TIP3 13273 TIP3 H2 HT 0.417000 1.00800 0 + 64086 TIP3 13274 TIP3 OH2 OT -0.834000 15.9994 0 + 64087 TIP3 13274 TIP3 H1 HT 0.417000 1.00800 0 + 64088 TIP3 13274 TIP3 H2 HT 0.417000 1.00800 0 + 64089 TIP3 13275 TIP3 OH2 OT -0.834000 15.9994 0 + 64090 TIP3 13275 TIP3 H1 HT 0.417000 1.00800 0 + 64091 TIP3 13275 TIP3 H2 HT 0.417000 1.00800 0 + 64092 TIP3 13276 TIP3 OH2 OT -0.834000 15.9994 0 + 64093 TIP3 13276 TIP3 H1 HT 0.417000 1.00800 0 + 64094 TIP3 13276 TIP3 H2 HT 0.417000 1.00800 0 + 64095 TIP3 13277 TIP3 OH2 OT -0.834000 15.9994 0 + 64096 TIP3 13277 TIP3 H1 HT 0.417000 1.00800 0 + 64097 TIP3 13277 TIP3 H2 HT 0.417000 1.00800 0 + 64098 TIP3 13278 TIP3 OH2 OT -0.834000 15.9994 0 + 64099 TIP3 13278 TIP3 H1 HT 0.417000 1.00800 0 + 64100 TIP3 13278 TIP3 H2 HT 0.417000 1.00800 0 + 64101 TIP3 13279 TIP3 OH2 OT -0.834000 15.9994 0 + 64102 TIP3 13279 TIP3 H1 HT 0.417000 1.00800 0 + 64103 TIP3 13279 TIP3 H2 HT 0.417000 1.00800 0 + 64104 TIP3 13280 TIP3 OH2 OT -0.834000 15.9994 0 + 64105 TIP3 13280 TIP3 H1 HT 0.417000 1.00800 0 + 64106 TIP3 13280 TIP3 H2 HT 0.417000 1.00800 0 + 64107 TIP3 13281 TIP3 OH2 OT -0.834000 15.9994 0 + 64108 TIP3 13281 TIP3 H1 HT 0.417000 1.00800 0 + 64109 TIP3 13281 TIP3 H2 HT 0.417000 1.00800 0 + 64110 TIP3 13282 TIP3 OH2 OT -0.834000 15.9994 0 + 64111 TIP3 13282 TIP3 H1 HT 0.417000 1.00800 0 + 64112 TIP3 13282 TIP3 H2 HT 0.417000 1.00800 0 + 64113 TIP3 13283 TIP3 OH2 OT -0.834000 15.9994 0 + 64114 TIP3 13283 TIP3 H1 HT 0.417000 1.00800 0 + 64115 TIP3 13283 TIP3 H2 HT 0.417000 1.00800 0 + 64116 TIP3 13284 TIP3 OH2 OT -0.834000 15.9994 0 + 64117 TIP3 13284 TIP3 H1 HT 0.417000 1.00800 0 + 64118 TIP3 13284 TIP3 H2 HT 0.417000 1.00800 0 + 64119 TIP3 13285 TIP3 OH2 OT -0.834000 15.9994 0 + 64120 TIP3 13285 TIP3 H1 HT 0.417000 1.00800 0 + 64121 TIP3 13285 TIP3 H2 HT 0.417000 1.00800 0 + 64122 TIP3 13286 TIP3 OH2 OT -0.834000 15.9994 0 + 64123 TIP3 13286 TIP3 H1 HT 0.417000 1.00800 0 + 64124 TIP3 13286 TIP3 H2 HT 0.417000 1.00800 0 + 64125 TIP3 13287 TIP3 OH2 OT -0.834000 15.9994 0 + 64126 TIP3 13287 TIP3 H1 HT 0.417000 1.00800 0 + 64127 TIP3 13287 TIP3 H2 HT 0.417000 1.00800 0 + 64128 TIP3 13288 TIP3 OH2 OT -0.834000 15.9994 0 + 64129 TIP3 13288 TIP3 H1 HT 0.417000 1.00800 0 + 64130 TIP3 13288 TIP3 H2 HT 0.417000 1.00800 0 + 64131 TIP3 13289 TIP3 OH2 OT -0.834000 15.9994 0 + 64132 TIP3 13289 TIP3 H1 HT 0.417000 1.00800 0 + 64133 TIP3 13289 TIP3 H2 HT 0.417000 1.00800 0 + 64134 TIP3 13290 TIP3 OH2 OT -0.834000 15.9994 0 + 64135 TIP3 13290 TIP3 H1 HT 0.417000 1.00800 0 + 64136 TIP3 13290 TIP3 H2 HT 0.417000 1.00800 0 + 64137 TIP3 13291 TIP3 OH2 OT -0.834000 15.9994 0 + 64138 TIP3 13291 TIP3 H1 HT 0.417000 1.00800 0 + 64139 TIP3 13291 TIP3 H2 HT 0.417000 1.00800 0 + 64140 TIP3 13292 TIP3 OH2 OT -0.834000 15.9994 0 + 64141 TIP3 13292 TIP3 H1 HT 0.417000 1.00800 0 + 64142 TIP3 13292 TIP3 H2 HT 0.417000 1.00800 0 + 64143 TIP3 13293 TIP3 OH2 OT -0.834000 15.9994 0 + 64144 TIP3 13293 TIP3 H1 HT 0.417000 1.00800 0 + 64145 TIP3 13293 TIP3 H2 HT 0.417000 1.00800 0 + 64146 TIP3 13294 TIP3 OH2 OT -0.834000 15.9994 0 + 64147 TIP3 13294 TIP3 H1 HT 0.417000 1.00800 0 + 64148 TIP3 13294 TIP3 H2 HT 0.417000 1.00800 0 + 64149 TIP3 13295 TIP3 OH2 OT -0.834000 15.9994 0 + 64150 TIP3 13295 TIP3 H1 HT 0.417000 1.00800 0 + 64151 TIP3 13295 TIP3 H2 HT 0.417000 1.00800 0 + 64152 TIP3 13296 TIP3 OH2 OT -0.834000 15.9994 0 + 64153 TIP3 13296 TIP3 H1 HT 0.417000 1.00800 0 + 64154 TIP3 13296 TIP3 H2 HT 0.417000 1.00800 0 + 64155 TIP3 13297 TIP3 OH2 OT -0.834000 15.9994 0 + 64156 TIP3 13297 TIP3 H1 HT 0.417000 1.00800 0 + 64157 TIP3 13297 TIP3 H2 HT 0.417000 1.00800 0 + 64158 TIP3 13298 TIP3 OH2 OT -0.834000 15.9994 0 + 64159 TIP3 13298 TIP3 H1 HT 0.417000 1.00800 0 + 64160 TIP3 13298 TIP3 H2 HT 0.417000 1.00800 0 + 64161 TIP3 13299 TIP3 OH2 OT -0.834000 15.9994 0 + 64162 TIP3 13299 TIP3 H1 HT 0.417000 1.00800 0 + 64163 TIP3 13299 TIP3 H2 HT 0.417000 1.00800 0 + 64164 TIP3 13300 TIP3 OH2 OT -0.834000 15.9994 0 + 64165 TIP3 13300 TIP3 H1 HT 0.417000 1.00800 0 + 64166 TIP3 13300 TIP3 H2 HT 0.417000 1.00800 0 + 64167 TIP3 13301 TIP3 OH2 OT -0.834000 15.9994 0 + 64168 TIP3 13301 TIP3 H1 HT 0.417000 1.00800 0 + 64169 TIP3 13301 TIP3 H2 HT 0.417000 1.00800 0 + 64170 TIP3 13302 TIP3 OH2 OT -0.834000 15.9994 0 + 64171 TIP3 13302 TIP3 H1 HT 0.417000 1.00800 0 + 64172 TIP3 13302 TIP3 H2 HT 0.417000 1.00800 0 + 64173 TIP3 13303 TIP3 OH2 OT -0.834000 15.9994 0 + 64174 TIP3 13303 TIP3 H1 HT 0.417000 1.00800 0 + 64175 TIP3 13303 TIP3 H2 HT 0.417000 1.00800 0 + 64176 TIP3 13304 TIP3 OH2 OT -0.834000 15.9994 0 + 64177 TIP3 13304 TIP3 H1 HT 0.417000 1.00800 0 + 64178 TIP3 13304 TIP3 H2 HT 0.417000 1.00800 0 + 64179 TIP3 13305 TIP3 OH2 OT -0.834000 15.9994 0 + 64180 TIP3 13305 TIP3 H1 HT 0.417000 1.00800 0 + 64181 TIP3 13305 TIP3 H2 HT 0.417000 1.00800 0 + 64182 TIP3 13306 TIP3 OH2 OT -0.834000 15.9994 0 + 64183 TIP3 13306 TIP3 H1 HT 0.417000 1.00800 0 + 64184 TIP3 13306 TIP3 H2 HT 0.417000 1.00800 0 + 64185 TIP3 13307 TIP3 OH2 OT -0.834000 15.9994 0 + 64186 TIP3 13307 TIP3 H1 HT 0.417000 1.00800 0 + 64187 TIP3 13307 TIP3 H2 HT 0.417000 1.00800 0 + 64188 TIP3 13308 TIP3 OH2 OT -0.834000 15.9994 0 + 64189 TIP3 13308 TIP3 H1 HT 0.417000 1.00800 0 + 64190 TIP3 13308 TIP3 H2 HT 0.417000 1.00800 0 + 64191 TIP3 13309 TIP3 OH2 OT -0.834000 15.9994 0 + 64192 TIP3 13309 TIP3 H1 HT 0.417000 1.00800 0 + 64193 TIP3 13309 TIP3 H2 HT 0.417000 1.00800 0 + 64194 TIP3 13310 TIP3 OH2 OT -0.834000 15.9994 0 + 64195 TIP3 13310 TIP3 H1 HT 0.417000 1.00800 0 + 64196 TIP3 13310 TIP3 H2 HT 0.417000 1.00800 0 + 64197 TIP3 13311 TIP3 OH2 OT -0.834000 15.9994 0 + 64198 TIP3 13311 TIP3 H1 HT 0.417000 1.00800 0 + 64199 TIP3 13311 TIP3 H2 HT 0.417000 1.00800 0 + 64200 TIP3 13312 TIP3 OH2 OT -0.834000 15.9994 0 + 64201 TIP3 13312 TIP3 H1 HT 0.417000 1.00800 0 + 64202 TIP3 13312 TIP3 H2 HT 0.417000 1.00800 0 + 64203 TIP3 13313 TIP3 OH2 OT -0.834000 15.9994 0 + 64204 TIP3 13313 TIP3 H1 HT 0.417000 1.00800 0 + 64205 TIP3 13313 TIP3 H2 HT 0.417000 1.00800 0 + 64206 TIP3 13314 TIP3 OH2 OT -0.834000 15.9994 0 + 64207 TIP3 13314 TIP3 H1 HT 0.417000 1.00800 0 + 64208 TIP3 13314 TIP3 H2 HT 0.417000 1.00800 0 + 64209 TIP3 13315 TIP3 OH2 OT -0.834000 15.9994 0 + 64210 TIP3 13315 TIP3 H1 HT 0.417000 1.00800 0 + 64211 TIP3 13315 TIP3 H2 HT 0.417000 1.00800 0 + 64212 TIP3 13316 TIP3 OH2 OT -0.834000 15.9994 0 + 64213 TIP3 13316 TIP3 H1 HT 0.417000 1.00800 0 + 64214 TIP3 13316 TIP3 H2 HT 0.417000 1.00800 0 + 64215 TIP3 13317 TIP3 OH2 OT -0.834000 15.9994 0 + 64216 TIP3 13317 TIP3 H1 HT 0.417000 1.00800 0 + 64217 TIP3 13317 TIP3 H2 HT 0.417000 1.00800 0 + 64218 TIP3 13318 TIP3 OH2 OT -0.834000 15.9994 0 + 64219 TIP3 13318 TIP3 H1 HT 0.417000 1.00800 0 + 64220 TIP3 13318 TIP3 H2 HT 0.417000 1.00800 0 + 64221 TIP3 13319 TIP3 OH2 OT -0.834000 15.9994 0 + 64222 TIP3 13319 TIP3 H1 HT 0.417000 1.00800 0 + 64223 TIP3 13319 TIP3 H2 HT 0.417000 1.00800 0 + 64224 TIP3 13320 TIP3 OH2 OT -0.834000 15.9994 0 + 64225 TIP3 13320 TIP3 H1 HT 0.417000 1.00800 0 + 64226 TIP3 13320 TIP3 H2 HT 0.417000 1.00800 0 + 64227 TIP3 13321 TIP3 OH2 OT -0.834000 15.9994 0 + 64228 TIP3 13321 TIP3 H1 HT 0.417000 1.00800 0 + 64229 TIP3 13321 TIP3 H2 HT 0.417000 1.00800 0 + 64230 TIP3 13322 TIP3 OH2 OT -0.834000 15.9994 0 + 64231 TIP3 13322 TIP3 H1 HT 0.417000 1.00800 0 + 64232 TIP3 13322 TIP3 H2 HT 0.417000 1.00800 0 + 64233 TIP3 13323 TIP3 OH2 OT -0.834000 15.9994 0 + 64234 TIP3 13323 TIP3 H1 HT 0.417000 1.00800 0 + 64235 TIP3 13323 TIP3 H2 HT 0.417000 1.00800 0 + 64236 TIP3 13324 TIP3 OH2 OT -0.834000 15.9994 0 + 64237 TIP3 13324 TIP3 H1 HT 0.417000 1.00800 0 + 64238 TIP3 13324 TIP3 H2 HT 0.417000 1.00800 0 + 64239 TIP3 13325 TIP3 OH2 OT -0.834000 15.9994 0 + 64240 TIP3 13325 TIP3 H1 HT 0.417000 1.00800 0 + 64241 TIP3 13325 TIP3 H2 HT 0.417000 1.00800 0 + 64242 TIP3 13326 TIP3 OH2 OT -0.834000 15.9994 0 + 64243 TIP3 13326 TIP3 H1 HT 0.417000 1.00800 0 + 64244 TIP3 13326 TIP3 H2 HT 0.417000 1.00800 0 + 64245 TIP3 13327 TIP3 OH2 OT -0.834000 15.9994 0 + 64246 TIP3 13327 TIP3 H1 HT 0.417000 1.00800 0 + 64247 TIP3 13327 TIP3 H2 HT 0.417000 1.00800 0 + 64248 TIP3 13328 TIP3 OH2 OT -0.834000 15.9994 0 + 64249 TIP3 13328 TIP3 H1 HT 0.417000 1.00800 0 + 64250 TIP3 13328 TIP3 H2 HT 0.417000 1.00800 0 + 64251 TIP3 13329 TIP3 OH2 OT -0.834000 15.9994 0 + 64252 TIP3 13329 TIP3 H1 HT 0.417000 1.00800 0 + 64253 TIP3 13329 TIP3 H2 HT 0.417000 1.00800 0 + 64254 TIP3 13330 TIP3 OH2 OT -0.834000 15.9994 0 + 64255 TIP3 13330 TIP3 H1 HT 0.417000 1.00800 0 + 64256 TIP3 13330 TIP3 H2 HT 0.417000 1.00800 0 + 64257 TIP3 13331 TIP3 OH2 OT -0.834000 15.9994 0 + 64258 TIP3 13331 TIP3 H1 HT 0.417000 1.00800 0 + 64259 TIP3 13331 TIP3 H2 HT 0.417000 1.00800 0 + 64260 TIP3 13332 TIP3 OH2 OT -0.834000 15.9994 0 + 64261 TIP3 13332 TIP3 H1 HT 0.417000 1.00800 0 + 64262 TIP3 13332 TIP3 H2 HT 0.417000 1.00800 0 + 64263 TIP3 13333 TIP3 OH2 OT -0.834000 15.9994 0 + 64264 TIP3 13333 TIP3 H1 HT 0.417000 1.00800 0 + 64265 TIP3 13333 TIP3 H2 HT 0.417000 1.00800 0 + 64266 TIP3 13334 TIP3 OH2 OT -0.834000 15.9994 0 + 64267 TIP3 13334 TIP3 H1 HT 0.417000 1.00800 0 + 64268 TIP3 13334 TIP3 H2 HT 0.417000 1.00800 0 + 64269 TIP3 13335 TIP3 OH2 OT -0.834000 15.9994 0 + 64270 TIP3 13335 TIP3 H1 HT 0.417000 1.00800 0 + 64271 TIP3 13335 TIP3 H2 HT 0.417000 1.00800 0 + 64272 TIP3 13336 TIP3 OH2 OT -0.834000 15.9994 0 + 64273 TIP3 13336 TIP3 H1 HT 0.417000 1.00800 0 + 64274 TIP3 13336 TIP3 H2 HT 0.417000 1.00800 0 + 64275 TIP3 13337 TIP3 OH2 OT -0.834000 15.9994 0 + 64276 TIP3 13337 TIP3 H1 HT 0.417000 1.00800 0 + 64277 TIP3 13337 TIP3 H2 HT 0.417000 1.00800 0 + 64278 TIP3 13338 TIP3 OH2 OT -0.834000 15.9994 0 + 64279 TIP3 13338 TIP3 H1 HT 0.417000 1.00800 0 + 64280 TIP3 13338 TIP3 H2 HT 0.417000 1.00800 0 + 64281 TIP3 13339 TIP3 OH2 OT -0.834000 15.9994 0 + 64282 TIP3 13339 TIP3 H1 HT 0.417000 1.00800 0 + 64283 TIP3 13339 TIP3 H2 HT 0.417000 1.00800 0 + 64284 TIP3 13340 TIP3 OH2 OT -0.834000 15.9994 0 + 64285 TIP3 13340 TIP3 H1 HT 0.417000 1.00800 0 + 64286 TIP3 13340 TIP3 H2 HT 0.417000 1.00800 0 + 64287 TIP3 13341 TIP3 OH2 OT -0.834000 15.9994 0 + 64288 TIP3 13341 TIP3 H1 HT 0.417000 1.00800 0 + 64289 TIP3 13341 TIP3 H2 HT 0.417000 1.00800 0 + 64290 TIP3 13342 TIP3 OH2 OT -0.834000 15.9994 0 + 64291 TIP3 13342 TIP3 H1 HT 0.417000 1.00800 0 + 64292 TIP3 13342 TIP3 H2 HT 0.417000 1.00800 0 + 64293 TIP3 13343 TIP3 OH2 OT -0.834000 15.9994 0 + 64294 TIP3 13343 TIP3 H1 HT 0.417000 1.00800 0 + 64295 TIP3 13343 TIP3 H2 HT 0.417000 1.00800 0 + 64296 TIP3 13344 TIP3 OH2 OT -0.834000 15.9994 0 + 64297 TIP3 13344 TIP3 H1 HT 0.417000 1.00800 0 + 64298 TIP3 13344 TIP3 H2 HT 0.417000 1.00800 0 + 64299 TIP3 13345 TIP3 OH2 OT -0.834000 15.9994 0 + 64300 TIP3 13345 TIP3 H1 HT 0.417000 1.00800 0 + 64301 TIP3 13345 TIP3 H2 HT 0.417000 1.00800 0 + 64302 TIP3 13346 TIP3 OH2 OT -0.834000 15.9994 0 + 64303 TIP3 13346 TIP3 H1 HT 0.417000 1.00800 0 + 64304 TIP3 13346 TIP3 H2 HT 0.417000 1.00800 0 + 64305 TIP3 13347 TIP3 OH2 OT -0.834000 15.9994 0 + 64306 TIP3 13347 TIP3 H1 HT 0.417000 1.00800 0 + 64307 TIP3 13347 TIP3 H2 HT 0.417000 1.00800 0 + 64308 TIP3 13348 TIP3 OH2 OT -0.834000 15.9994 0 + 64309 TIP3 13348 TIP3 H1 HT 0.417000 1.00800 0 + 64310 TIP3 13348 TIP3 H2 HT 0.417000 1.00800 0 + 64311 TIP3 13349 TIP3 OH2 OT -0.834000 15.9994 0 + 64312 TIP3 13349 TIP3 H1 HT 0.417000 1.00800 0 + 64313 TIP3 13349 TIP3 H2 HT 0.417000 1.00800 0 + 64314 TIP3 13350 TIP3 OH2 OT -0.834000 15.9994 0 + 64315 TIP3 13350 TIP3 H1 HT 0.417000 1.00800 0 + 64316 TIP3 13350 TIP3 H2 HT 0.417000 1.00800 0 + 64317 TIP3 13351 TIP3 OH2 OT -0.834000 15.9994 0 + 64318 TIP3 13351 TIP3 H1 HT 0.417000 1.00800 0 + 64319 TIP3 13351 TIP3 H2 HT 0.417000 1.00800 0 + 64320 TIP3 13352 TIP3 OH2 OT -0.834000 15.9994 0 + 64321 TIP3 13352 TIP3 H1 HT 0.417000 1.00800 0 + 64322 TIP3 13352 TIP3 H2 HT 0.417000 1.00800 0 + 64323 TIP3 13353 TIP3 OH2 OT -0.834000 15.9994 0 + 64324 TIP3 13353 TIP3 H1 HT 0.417000 1.00800 0 + 64325 TIP3 13353 TIP3 H2 HT 0.417000 1.00800 0 + 64326 TIP3 13354 TIP3 OH2 OT -0.834000 15.9994 0 + 64327 TIP3 13354 TIP3 H1 HT 0.417000 1.00800 0 + 64328 TIP3 13354 TIP3 H2 HT 0.417000 1.00800 0 + 64329 TIP3 13355 TIP3 OH2 OT -0.834000 15.9994 0 + 64330 TIP3 13355 TIP3 H1 HT 0.417000 1.00800 0 + 64331 TIP3 13355 TIP3 H2 HT 0.417000 1.00800 0 + 64332 TIP3 13356 TIP3 OH2 OT -0.834000 15.9994 0 + 64333 TIP3 13356 TIP3 H1 HT 0.417000 1.00800 0 + 64334 TIP3 13356 TIP3 H2 HT 0.417000 1.00800 0 + 64335 TIP3 13357 TIP3 OH2 OT -0.834000 15.9994 0 + 64336 TIP3 13357 TIP3 H1 HT 0.417000 1.00800 0 + 64337 TIP3 13357 TIP3 H2 HT 0.417000 1.00800 0 + 64338 TIP3 13358 TIP3 OH2 OT -0.834000 15.9994 0 + 64339 TIP3 13358 TIP3 H1 HT 0.417000 1.00800 0 + 64340 TIP3 13358 TIP3 H2 HT 0.417000 1.00800 0 + 64341 TIP3 13359 TIP3 OH2 OT -0.834000 15.9994 0 + 64342 TIP3 13359 TIP3 H1 HT 0.417000 1.00800 0 + 64343 TIP3 13359 TIP3 H2 HT 0.417000 1.00800 0 + 64344 TIP3 13360 TIP3 OH2 OT -0.834000 15.9994 0 + 64345 TIP3 13360 TIP3 H1 HT 0.417000 1.00800 0 + 64346 TIP3 13360 TIP3 H2 HT 0.417000 1.00800 0 + 64347 TIP3 13361 TIP3 OH2 OT -0.834000 15.9994 0 + 64348 TIP3 13361 TIP3 H1 HT 0.417000 1.00800 0 + 64349 TIP3 13361 TIP3 H2 HT 0.417000 1.00800 0 + 64350 TIP3 13362 TIP3 OH2 OT -0.834000 15.9994 0 + 64351 TIP3 13362 TIP3 H1 HT 0.417000 1.00800 0 + 64352 TIP3 13362 TIP3 H2 HT 0.417000 1.00800 0 + 64353 TIP3 13363 TIP3 OH2 OT -0.834000 15.9994 0 + 64354 TIP3 13363 TIP3 H1 HT 0.417000 1.00800 0 + 64355 TIP3 13363 TIP3 H2 HT 0.417000 1.00800 0 + 64356 TIP3 13364 TIP3 OH2 OT -0.834000 15.9994 0 + 64357 TIP3 13364 TIP3 H1 HT 0.417000 1.00800 0 + 64358 TIP3 13364 TIP3 H2 HT 0.417000 1.00800 0 + 64359 TIP3 13365 TIP3 OH2 OT -0.834000 15.9994 0 + 64360 TIP3 13365 TIP3 H1 HT 0.417000 1.00800 0 + 64361 TIP3 13365 TIP3 H2 HT 0.417000 1.00800 0 + 64362 TIP3 13366 TIP3 OH2 OT -0.834000 15.9994 0 + 64363 TIP3 13366 TIP3 H1 HT 0.417000 1.00800 0 + 64364 TIP3 13366 TIP3 H2 HT 0.417000 1.00800 0 + 64365 TIP3 13367 TIP3 OH2 OT -0.834000 15.9994 0 + 64366 TIP3 13367 TIP3 H1 HT 0.417000 1.00800 0 + 64367 TIP3 13367 TIP3 H2 HT 0.417000 1.00800 0 + 64368 TIP3 13368 TIP3 OH2 OT -0.834000 15.9994 0 + 64369 TIP3 13368 TIP3 H1 HT 0.417000 1.00800 0 + 64370 TIP3 13368 TIP3 H2 HT 0.417000 1.00800 0 + 64371 TIP3 13369 TIP3 OH2 OT -0.834000 15.9994 0 + 64372 TIP3 13369 TIP3 H1 HT 0.417000 1.00800 0 + 64373 TIP3 13369 TIP3 H2 HT 0.417000 1.00800 0 + 64374 TIP3 13370 TIP3 OH2 OT -0.834000 15.9994 0 + 64375 TIP3 13370 TIP3 H1 HT 0.417000 1.00800 0 + 64376 TIP3 13370 TIP3 H2 HT 0.417000 1.00800 0 + 64377 TIP3 13371 TIP3 OH2 OT -0.834000 15.9994 0 + 64378 TIP3 13371 TIP3 H1 HT 0.417000 1.00800 0 + 64379 TIP3 13371 TIP3 H2 HT 0.417000 1.00800 0 + 64380 TIP3 13372 TIP3 OH2 OT -0.834000 15.9994 0 + 64381 TIP3 13372 TIP3 H1 HT 0.417000 1.00800 0 + 64382 TIP3 13372 TIP3 H2 HT 0.417000 1.00800 0 + 64383 TIP3 13373 TIP3 OH2 OT -0.834000 15.9994 0 + 64384 TIP3 13373 TIP3 H1 HT 0.417000 1.00800 0 + 64385 TIP3 13373 TIP3 H2 HT 0.417000 1.00800 0 + 64386 TIP3 13374 TIP3 OH2 OT -0.834000 15.9994 0 + 64387 TIP3 13374 TIP3 H1 HT 0.417000 1.00800 0 + 64388 TIP3 13374 TIP3 H2 HT 0.417000 1.00800 0 + 64389 TIP3 13375 TIP3 OH2 OT -0.834000 15.9994 0 + 64390 TIP3 13375 TIP3 H1 HT 0.417000 1.00800 0 + 64391 TIP3 13375 TIP3 H2 HT 0.417000 1.00800 0 + 64392 TIP3 13376 TIP3 OH2 OT -0.834000 15.9994 0 + 64393 TIP3 13376 TIP3 H1 HT 0.417000 1.00800 0 + 64394 TIP3 13376 TIP3 H2 HT 0.417000 1.00800 0 + 64395 TIP3 13377 TIP3 OH2 OT -0.834000 15.9994 0 + 64396 TIP3 13377 TIP3 H1 HT 0.417000 1.00800 0 + 64397 TIP3 13377 TIP3 H2 HT 0.417000 1.00800 0 + 64398 TIP3 13378 TIP3 OH2 OT -0.834000 15.9994 0 + 64399 TIP3 13378 TIP3 H1 HT 0.417000 1.00800 0 + 64400 TIP3 13378 TIP3 H2 HT 0.417000 1.00800 0 + 64401 TIP3 13379 TIP3 OH2 OT -0.834000 15.9994 0 + 64402 TIP3 13379 TIP3 H1 HT 0.417000 1.00800 0 + 64403 TIP3 13379 TIP3 H2 HT 0.417000 1.00800 0 + 64404 TIP3 13380 TIP3 OH2 OT -0.834000 15.9994 0 + 64405 TIP3 13380 TIP3 H1 HT 0.417000 1.00800 0 + 64406 TIP3 13380 TIP3 H2 HT 0.417000 1.00800 0 + 64407 TIP3 13381 TIP3 OH2 OT -0.834000 15.9994 0 + 64408 TIP3 13381 TIP3 H1 HT 0.417000 1.00800 0 + 64409 TIP3 13381 TIP3 H2 HT 0.417000 1.00800 0 + 64410 TIP3 13382 TIP3 OH2 OT -0.834000 15.9994 0 + 64411 TIP3 13382 TIP3 H1 HT 0.417000 1.00800 0 + 64412 TIP3 13382 TIP3 H2 HT 0.417000 1.00800 0 + 64413 TIP3 13383 TIP3 OH2 OT -0.834000 15.9994 0 + 64414 TIP3 13383 TIP3 H1 HT 0.417000 1.00800 0 + 64415 TIP3 13383 TIP3 H2 HT 0.417000 1.00800 0 + 64416 TIP3 13384 TIP3 OH2 OT -0.834000 15.9994 0 + 64417 TIP3 13384 TIP3 H1 HT 0.417000 1.00800 0 + 64418 TIP3 13384 TIP3 H2 HT 0.417000 1.00800 0 + 64419 TIP3 13385 TIP3 OH2 OT -0.834000 15.9994 0 + 64420 TIP3 13385 TIP3 H1 HT 0.417000 1.00800 0 + 64421 TIP3 13385 TIP3 H2 HT 0.417000 1.00800 0 + 64422 TIP3 13386 TIP3 OH2 OT -0.834000 15.9994 0 + 64423 TIP3 13386 TIP3 H1 HT 0.417000 1.00800 0 + 64424 TIP3 13386 TIP3 H2 HT 0.417000 1.00800 0 + 64425 TIP3 13387 TIP3 OH2 OT -0.834000 15.9994 0 + 64426 TIP3 13387 TIP3 H1 HT 0.417000 1.00800 0 + 64427 TIP3 13387 TIP3 H2 HT 0.417000 1.00800 0 + 64428 TIP3 13388 TIP3 OH2 OT -0.834000 15.9994 0 + 64429 TIP3 13388 TIP3 H1 HT 0.417000 1.00800 0 + 64430 TIP3 13388 TIP3 H2 HT 0.417000 1.00800 0 + 64431 TIP3 13389 TIP3 OH2 OT -0.834000 15.9994 0 + 64432 TIP3 13389 TIP3 H1 HT 0.417000 1.00800 0 + 64433 TIP3 13389 TIP3 H2 HT 0.417000 1.00800 0 + 64434 TIP3 13390 TIP3 OH2 OT -0.834000 15.9994 0 + 64435 TIP3 13390 TIP3 H1 HT 0.417000 1.00800 0 + 64436 TIP3 13390 TIP3 H2 HT 0.417000 1.00800 0 + 64437 TIP3 13391 TIP3 OH2 OT -0.834000 15.9994 0 + 64438 TIP3 13391 TIP3 H1 HT 0.417000 1.00800 0 + 64439 TIP3 13391 TIP3 H2 HT 0.417000 1.00800 0 + 64440 TIP3 13392 TIP3 OH2 OT -0.834000 15.9994 0 + 64441 TIP3 13392 TIP3 H1 HT 0.417000 1.00800 0 + 64442 TIP3 13392 TIP3 H2 HT 0.417000 1.00800 0 + 64443 TIP3 13393 TIP3 OH2 OT -0.834000 15.9994 0 + 64444 TIP3 13393 TIP3 H1 HT 0.417000 1.00800 0 + 64445 TIP3 13393 TIP3 H2 HT 0.417000 1.00800 0 + 64446 TIP3 13394 TIP3 OH2 OT -0.834000 15.9994 0 + 64447 TIP3 13394 TIP3 H1 HT 0.417000 1.00800 0 + 64448 TIP3 13394 TIP3 H2 HT 0.417000 1.00800 0 + 64449 TIP3 13395 TIP3 OH2 OT -0.834000 15.9994 0 + 64450 TIP3 13395 TIP3 H1 HT 0.417000 1.00800 0 + 64451 TIP3 13395 TIP3 H2 HT 0.417000 1.00800 0 + 64452 TIP3 13396 TIP3 OH2 OT -0.834000 15.9994 0 + 64453 TIP3 13396 TIP3 H1 HT 0.417000 1.00800 0 + 64454 TIP3 13396 TIP3 H2 HT 0.417000 1.00800 0 + 64455 TIP3 13397 TIP3 OH2 OT -0.834000 15.9994 0 + 64456 TIP3 13397 TIP3 H1 HT 0.417000 1.00800 0 + 64457 TIP3 13397 TIP3 H2 HT 0.417000 1.00800 0 + 64458 TIP3 13398 TIP3 OH2 OT -0.834000 15.9994 0 + 64459 TIP3 13398 TIP3 H1 HT 0.417000 1.00800 0 + 64460 TIP3 13398 TIP3 H2 HT 0.417000 1.00800 0 + 64461 TIP3 13399 TIP3 OH2 OT -0.834000 15.9994 0 + 64462 TIP3 13399 TIP3 H1 HT 0.417000 1.00800 0 + 64463 TIP3 13399 TIP3 H2 HT 0.417000 1.00800 0 + 64464 TIP3 13400 TIP3 OH2 OT -0.834000 15.9994 0 + 64465 TIP3 13400 TIP3 H1 HT 0.417000 1.00800 0 + 64466 TIP3 13400 TIP3 H2 HT 0.417000 1.00800 0 + 64467 TIP3 13401 TIP3 OH2 OT -0.834000 15.9994 0 + 64468 TIP3 13401 TIP3 H1 HT 0.417000 1.00800 0 + 64469 TIP3 13401 TIP3 H2 HT 0.417000 1.00800 0 + 64470 TIP3 13402 TIP3 OH2 OT -0.834000 15.9994 0 + 64471 TIP3 13402 TIP3 H1 HT 0.417000 1.00800 0 + 64472 TIP3 13402 TIP3 H2 HT 0.417000 1.00800 0 + 64473 TIP3 13403 TIP3 OH2 OT -0.834000 15.9994 0 + 64474 TIP3 13403 TIP3 H1 HT 0.417000 1.00800 0 + 64475 TIP3 13403 TIP3 H2 HT 0.417000 1.00800 0 + 64476 TIP3 13404 TIP3 OH2 OT -0.834000 15.9994 0 + 64477 TIP3 13404 TIP3 H1 HT 0.417000 1.00800 0 + 64478 TIP3 13404 TIP3 H2 HT 0.417000 1.00800 0 + 64479 TIP3 13405 TIP3 OH2 OT -0.834000 15.9994 0 + 64480 TIP3 13405 TIP3 H1 HT 0.417000 1.00800 0 + 64481 TIP3 13405 TIP3 H2 HT 0.417000 1.00800 0 + 64482 TIP3 13406 TIP3 OH2 OT -0.834000 15.9994 0 + 64483 TIP3 13406 TIP3 H1 HT 0.417000 1.00800 0 + 64484 TIP3 13406 TIP3 H2 HT 0.417000 1.00800 0 + 64485 TIP3 13407 TIP3 OH2 OT -0.834000 15.9994 0 + 64486 TIP3 13407 TIP3 H1 HT 0.417000 1.00800 0 + 64487 TIP3 13407 TIP3 H2 HT 0.417000 1.00800 0 + 64488 TIP3 13408 TIP3 OH2 OT -0.834000 15.9994 0 + 64489 TIP3 13408 TIP3 H1 HT 0.417000 1.00800 0 + 64490 TIP3 13408 TIP3 H2 HT 0.417000 1.00800 0 + 64491 TIP3 13409 TIP3 OH2 OT -0.834000 15.9994 0 + 64492 TIP3 13409 TIP3 H1 HT 0.417000 1.00800 0 + 64493 TIP3 13409 TIP3 H2 HT 0.417000 1.00800 0 + 64494 TIP3 13410 TIP3 OH2 OT -0.834000 15.9994 0 + 64495 TIP3 13410 TIP3 H1 HT 0.417000 1.00800 0 + 64496 TIP3 13410 TIP3 H2 HT 0.417000 1.00800 0 + 64497 TIP3 13411 TIP3 OH2 OT -0.834000 15.9994 0 + 64498 TIP3 13411 TIP3 H1 HT 0.417000 1.00800 0 + 64499 TIP3 13411 TIP3 H2 HT 0.417000 1.00800 0 + 64500 TIP3 13412 TIP3 OH2 OT 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0.417000 1.00800 0 + 64521 TIP3 13419 TIP3 OH2 OT -0.834000 15.9994 0 + 64522 TIP3 13419 TIP3 H1 HT 0.417000 1.00800 0 + 64523 TIP3 13419 TIP3 H2 HT 0.417000 1.00800 0 + 64524 TIP3 13420 TIP3 OH2 OT -0.834000 15.9994 0 + 64525 TIP3 13420 TIP3 H1 HT 0.417000 1.00800 0 + 64526 TIP3 13420 TIP3 H2 HT 0.417000 1.00800 0 + 64527 TIP3 13421 TIP3 OH2 OT -0.834000 15.9994 0 + 64528 TIP3 13421 TIP3 H1 HT 0.417000 1.00800 0 + 64529 TIP3 13421 TIP3 H2 HT 0.417000 1.00800 0 + 64530 TIP3 13422 TIP3 OH2 OT -0.834000 15.9994 0 + 64531 TIP3 13422 TIP3 H1 HT 0.417000 1.00800 0 + 64532 TIP3 13422 TIP3 H2 HT 0.417000 1.00800 0 + 64533 TIP3 13423 TIP3 OH2 OT -0.834000 15.9994 0 + 64534 TIP3 13423 TIP3 H1 HT 0.417000 1.00800 0 + 64535 TIP3 13423 TIP3 H2 HT 0.417000 1.00800 0 + 64536 TIP3 13424 TIP3 OH2 OT -0.834000 15.9994 0 + 64537 TIP3 13424 TIP3 H1 HT 0.417000 1.00800 0 + 64538 TIP3 13424 TIP3 H2 HT 0.417000 1.00800 0 + 64539 TIP3 13425 TIP3 OH2 OT -0.834000 15.9994 0 + 64540 TIP3 13425 TIP3 H1 HT 0.417000 1.00800 0 + 64541 TIP3 13425 TIP3 H2 HT 0.417000 1.00800 0 + 64542 TIP3 13426 TIP3 OH2 OT -0.834000 15.9994 0 + 64543 TIP3 13426 TIP3 H1 HT 0.417000 1.00800 0 + 64544 TIP3 13426 TIP3 H2 HT 0.417000 1.00800 0 + 64545 TIP3 13427 TIP3 OH2 OT -0.834000 15.9994 0 + 64546 TIP3 13427 TIP3 H1 HT 0.417000 1.00800 0 + 64547 TIP3 13427 TIP3 H2 HT 0.417000 1.00800 0 + 64548 TIP3 13428 TIP3 OH2 OT -0.834000 15.9994 0 + 64549 TIP3 13428 TIP3 H1 HT 0.417000 1.00800 0 + 64550 TIP3 13428 TIP3 H2 HT 0.417000 1.00800 0 + 64551 TIP3 13429 TIP3 OH2 OT -0.834000 15.9994 0 + 64552 TIP3 13429 TIP3 H1 HT 0.417000 1.00800 0 + 64553 TIP3 13429 TIP3 H2 HT 0.417000 1.00800 0 + 64554 TIP3 13430 TIP3 OH2 OT -0.834000 15.9994 0 + 64555 TIP3 13430 TIP3 H1 HT 0.417000 1.00800 0 + 64556 TIP3 13430 TIP3 H2 HT 0.417000 1.00800 0 + 64557 TIP3 13431 TIP3 OH2 OT -0.834000 15.9994 0 + 64558 TIP3 13431 TIP3 H1 HT 0.417000 1.00800 0 + 64559 TIP3 13431 TIP3 H2 HT 0.417000 1.00800 0 + 64560 TIP3 13432 TIP3 OH2 OT 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0.417000 1.00800 0 + 64581 TIP3 13439 TIP3 OH2 OT -0.834000 15.9994 0 + 64582 TIP3 13439 TIP3 H1 HT 0.417000 1.00800 0 + 64583 TIP3 13439 TIP3 H2 HT 0.417000 1.00800 0 + 64584 TIP3 13440 TIP3 OH2 OT -0.834000 15.9994 0 + 64585 TIP3 13440 TIP3 H1 HT 0.417000 1.00800 0 + 64586 TIP3 13440 TIP3 H2 HT 0.417000 1.00800 0 + 64587 TIP3 13441 TIP3 OH2 OT -0.834000 15.9994 0 + 64588 TIP3 13441 TIP3 H1 HT 0.417000 1.00800 0 + 64589 TIP3 13441 TIP3 H2 HT 0.417000 1.00800 0 + 64590 TIP3 13442 TIP3 OH2 OT -0.834000 15.9994 0 + 64591 TIP3 13442 TIP3 H1 HT 0.417000 1.00800 0 + 64592 TIP3 13442 TIP3 H2 HT 0.417000 1.00800 0 + 64593 TIP3 13443 TIP3 OH2 OT -0.834000 15.9994 0 + 64594 TIP3 13443 TIP3 H1 HT 0.417000 1.00800 0 + 64595 TIP3 13443 TIP3 H2 HT 0.417000 1.00800 0 + 64596 TIP3 13444 TIP3 OH2 OT -0.834000 15.9994 0 + 64597 TIP3 13444 TIP3 H1 HT 0.417000 1.00800 0 + 64598 TIP3 13444 TIP3 H2 HT 0.417000 1.00800 0 + 64599 TIP3 13445 TIP3 OH2 OT -0.834000 15.9994 0 + 64600 TIP3 13445 TIP3 H1 HT 0.417000 1.00800 0 + 64601 TIP3 13445 TIP3 H2 HT 0.417000 1.00800 0 + 64602 TIP3 13446 TIP3 OH2 OT -0.834000 15.9994 0 + 64603 TIP3 13446 TIP3 H1 HT 0.417000 1.00800 0 + 64604 TIP3 13446 TIP3 H2 HT 0.417000 1.00800 0 + 64605 TIP3 13447 TIP3 OH2 OT -0.834000 15.9994 0 + 64606 TIP3 13447 TIP3 H1 HT 0.417000 1.00800 0 + 64607 TIP3 13447 TIP3 H2 HT 0.417000 1.00800 0 + 64608 TIP3 13448 TIP3 OH2 OT -0.834000 15.9994 0 + 64609 TIP3 13448 TIP3 H1 HT 0.417000 1.00800 0 + 64610 TIP3 13448 TIP3 H2 HT 0.417000 1.00800 0 + 64611 TIP3 13449 TIP3 OH2 OT -0.834000 15.9994 0 + 64612 TIP3 13449 TIP3 H1 HT 0.417000 1.00800 0 + 64613 TIP3 13449 TIP3 H2 HT 0.417000 1.00800 0 + 64614 TIP3 13450 TIP3 OH2 OT -0.834000 15.9994 0 + 64615 TIP3 13450 TIP3 H1 HT 0.417000 1.00800 0 + 64616 TIP3 13450 TIP3 H2 HT 0.417000 1.00800 0 + 64617 TIP3 13451 TIP3 OH2 OT -0.834000 15.9994 0 + 64618 TIP3 13451 TIP3 H1 HT 0.417000 1.00800 0 + 64619 TIP3 13451 TIP3 H2 HT 0.417000 1.00800 0 + 64620 TIP3 13452 TIP3 OH2 OT 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0.417000 1.00800 0 + 64641 TIP3 13459 TIP3 OH2 OT -0.834000 15.9994 0 + 64642 TIP3 13459 TIP3 H1 HT 0.417000 1.00800 0 + 64643 TIP3 13459 TIP3 H2 HT 0.417000 1.00800 0 + 64644 TIP3 13460 TIP3 OH2 OT -0.834000 15.9994 0 + 64645 TIP3 13460 TIP3 H1 HT 0.417000 1.00800 0 + 64646 TIP3 13460 TIP3 H2 HT 0.417000 1.00800 0 + 64647 TIP3 13461 TIP3 OH2 OT -0.834000 15.9994 0 + 64648 TIP3 13461 TIP3 H1 HT 0.417000 1.00800 0 + 64649 TIP3 13461 TIP3 H2 HT 0.417000 1.00800 0 + 64650 TIP3 13462 TIP3 OH2 OT -0.834000 15.9994 0 + 64651 TIP3 13462 TIP3 H1 HT 0.417000 1.00800 0 + 64652 TIP3 13462 TIP3 H2 HT 0.417000 1.00800 0 + 64653 TIP3 13463 TIP3 OH2 OT -0.834000 15.9994 0 + 64654 TIP3 13463 TIP3 H1 HT 0.417000 1.00800 0 + 64655 TIP3 13463 TIP3 H2 HT 0.417000 1.00800 0 + 64656 TIP3 13464 TIP3 OH2 OT -0.834000 15.9994 0 + 64657 TIP3 13464 TIP3 H1 HT 0.417000 1.00800 0 + 64658 TIP3 13464 TIP3 H2 HT 0.417000 1.00800 0 + 64659 TIP3 13465 TIP3 OH2 OT -0.834000 15.9994 0 + 64660 TIP3 13465 TIP3 H1 HT 0.417000 1.00800 0 + 64661 TIP3 13465 TIP3 H2 HT 0.417000 1.00800 0 + 64662 TIP3 13466 TIP3 OH2 OT -0.834000 15.9994 0 + 64663 TIP3 13466 TIP3 H1 HT 0.417000 1.00800 0 + 64664 TIP3 13466 TIP3 H2 HT 0.417000 1.00800 0 + 64665 TIP3 13467 TIP3 OH2 OT -0.834000 15.9994 0 + 64666 TIP3 13467 TIP3 H1 HT 0.417000 1.00800 0 + 64667 TIP3 13467 TIP3 H2 HT 0.417000 1.00800 0 + 64668 TIP3 13468 TIP3 OH2 OT -0.834000 15.9994 0 + 64669 TIP3 13468 TIP3 H1 HT 0.417000 1.00800 0 + 64670 TIP3 13468 TIP3 H2 HT 0.417000 1.00800 0 + 64671 TIP3 13469 TIP3 OH2 OT -0.834000 15.9994 0 + 64672 TIP3 13469 TIP3 H1 HT 0.417000 1.00800 0 + 64673 TIP3 13469 TIP3 H2 HT 0.417000 1.00800 0 + 64674 TIP3 13470 TIP3 OH2 OT -0.834000 15.9994 0 + 64675 TIP3 13470 TIP3 H1 HT 0.417000 1.00800 0 + 64676 TIP3 13470 TIP3 H2 HT 0.417000 1.00800 0 + 64677 TIP3 13471 TIP3 OH2 OT -0.834000 15.9994 0 + 64678 TIP3 13471 TIP3 H1 HT 0.417000 1.00800 0 + 64679 TIP3 13471 TIP3 H2 HT 0.417000 1.00800 0 + 64680 TIP3 13472 TIP3 OH2 OT -0.834000 15.9994 0 + 64681 TIP3 13472 TIP3 H1 HT 0.417000 1.00800 0 + 64682 TIP3 13472 TIP3 H2 HT 0.417000 1.00800 0 + 64683 TIP3 13473 TIP3 OH2 OT -0.834000 15.9994 0 + 64684 TIP3 13473 TIP3 H1 HT 0.417000 1.00800 0 + 64685 TIP3 13473 TIP3 H2 HT 0.417000 1.00800 0 + 64686 TIP3 13474 TIP3 OH2 OT -0.834000 15.9994 0 + 64687 TIP3 13474 TIP3 H1 HT 0.417000 1.00800 0 + 64688 TIP3 13474 TIP3 H2 HT 0.417000 1.00800 0 + 64689 TIP3 13475 TIP3 OH2 OT -0.834000 15.9994 0 + 64690 TIP3 13475 TIP3 H1 HT 0.417000 1.00800 0 + 64691 TIP3 13475 TIP3 H2 HT 0.417000 1.00800 0 + 64692 TIP3 13476 TIP3 OH2 OT -0.834000 15.9994 0 + 64693 TIP3 13476 TIP3 H1 HT 0.417000 1.00800 0 + 64694 TIP3 13476 TIP3 H2 HT 0.417000 1.00800 0 + 64695 TIP3 13477 TIP3 OH2 OT -0.834000 15.9994 0 + 64696 TIP3 13477 TIP3 H1 HT 0.417000 1.00800 0 + 64697 TIP3 13477 TIP3 H2 HT 0.417000 1.00800 0 + 64698 TIP3 13478 TIP3 OH2 OT -0.834000 15.9994 0 + 64699 TIP3 13478 TIP3 H1 HT 0.417000 1.00800 0 + 64700 TIP3 13478 TIP3 H2 HT 0.417000 1.00800 0 + 64701 TIP3 13479 TIP3 OH2 OT -0.834000 15.9994 0 + 64702 TIP3 13479 TIP3 H1 HT 0.417000 1.00800 0 + 64703 TIP3 13479 TIP3 H2 HT 0.417000 1.00800 0 + 64704 TIP3 13480 TIP3 OH2 OT -0.834000 15.9994 0 + 64705 TIP3 13480 TIP3 H1 HT 0.417000 1.00800 0 + 64706 TIP3 13480 TIP3 H2 HT 0.417000 1.00800 0 + 64707 TIP3 13481 TIP3 OH2 OT -0.834000 15.9994 0 + 64708 TIP3 13481 TIP3 H1 HT 0.417000 1.00800 0 + 64709 TIP3 13481 TIP3 H2 HT 0.417000 1.00800 0 + 64710 TIP3 13482 TIP3 OH2 OT -0.834000 15.9994 0 + 64711 TIP3 13482 TIP3 H1 HT 0.417000 1.00800 0 + 64712 TIP3 13482 TIP3 H2 HT 0.417000 1.00800 0 + 64713 TIP3 13483 TIP3 OH2 OT -0.834000 15.9994 0 + 64714 TIP3 13483 TIP3 H1 HT 0.417000 1.00800 0 + 64715 TIP3 13483 TIP3 H2 HT 0.417000 1.00800 0 + 64716 TIP3 13484 TIP3 OH2 OT -0.834000 15.9994 0 + 64717 TIP3 13484 TIP3 H1 HT 0.417000 1.00800 0 + 64718 TIP3 13484 TIP3 H2 HT 0.417000 1.00800 0 + 64719 TIP3 13485 TIP3 OH2 OT -0.834000 15.9994 0 + 64720 TIP3 13485 TIP3 H1 HT 0.417000 1.00800 0 + 64721 TIP3 13485 TIP3 H2 HT 0.417000 1.00800 0 + 64722 TIP3 13486 TIP3 OH2 OT -0.834000 15.9994 0 + 64723 TIP3 13486 TIP3 H1 HT 0.417000 1.00800 0 + 64724 TIP3 13486 TIP3 H2 HT 0.417000 1.00800 0 + 64725 TIP3 13487 TIP3 OH2 OT -0.834000 15.9994 0 + 64726 TIP3 13487 TIP3 H1 HT 0.417000 1.00800 0 + 64727 TIP3 13487 TIP3 H2 HT 0.417000 1.00800 0 + 64728 TIP3 13488 TIP3 OH2 OT -0.834000 15.9994 0 + 64729 TIP3 13488 TIP3 H1 HT 0.417000 1.00800 0 + 64730 TIP3 13488 TIP3 H2 HT 0.417000 1.00800 0 + 64731 TIP3 13489 TIP3 OH2 OT -0.834000 15.9994 0 + 64732 TIP3 13489 TIP3 H1 HT 0.417000 1.00800 0 + 64733 TIP3 13489 TIP3 H2 HT 0.417000 1.00800 0 + 64734 TIP3 13490 TIP3 OH2 OT -0.834000 15.9994 0 + 64735 TIP3 13490 TIP3 H1 HT 0.417000 1.00800 0 + 64736 TIP3 13490 TIP3 H2 HT 0.417000 1.00800 0 + 64737 TIP3 13491 TIP3 OH2 OT -0.834000 15.9994 0 + 64738 TIP3 13491 TIP3 H1 HT 0.417000 1.00800 0 + 64739 TIP3 13491 TIP3 H2 HT 0.417000 1.00800 0 + 64740 TIP3 13492 TIP3 OH2 OT -0.834000 15.9994 0 + 64741 TIP3 13492 TIP3 H1 HT 0.417000 1.00800 0 + 64742 TIP3 13492 TIP3 H2 HT 0.417000 1.00800 0 + 64743 TIP3 13493 TIP3 OH2 OT -0.834000 15.9994 0 + 64744 TIP3 13493 TIP3 H1 HT 0.417000 1.00800 0 + 64745 TIP3 13493 TIP3 H2 HT 0.417000 1.00800 0 + 64746 TIP3 13494 TIP3 OH2 OT -0.834000 15.9994 0 + 64747 TIP3 13494 TIP3 H1 HT 0.417000 1.00800 0 + 64748 TIP3 13494 TIP3 H2 HT 0.417000 1.00800 0 + 64749 TIP3 13495 TIP3 OH2 OT -0.834000 15.9994 0 + 64750 TIP3 13495 TIP3 H1 HT 0.417000 1.00800 0 + 64751 TIP3 13495 TIP3 H2 HT 0.417000 1.00800 0 + 64752 TIP3 13496 TIP3 OH2 OT -0.834000 15.9994 0 + 64753 TIP3 13496 TIP3 H1 HT 0.417000 1.00800 0 + 64754 TIP3 13496 TIP3 H2 HT 0.417000 1.00800 0 + 64755 TIP3 13497 TIP3 OH2 OT -0.834000 15.9994 0 + 64756 TIP3 13497 TIP3 H1 HT 0.417000 1.00800 0 + 64757 TIP3 13497 TIP3 H2 HT 0.417000 1.00800 0 + 64758 TIP3 13498 TIP3 OH2 OT -0.834000 15.9994 0 + 64759 TIP3 13498 TIP3 H1 HT 0.417000 1.00800 0 + 64760 TIP3 13498 TIP3 H2 HT 0.417000 1.00800 0 + 64761 TIP3 13499 TIP3 OH2 OT -0.834000 15.9994 0 + 64762 TIP3 13499 TIP3 H1 HT 0.417000 1.00800 0 + 64763 TIP3 13499 TIP3 H2 HT 0.417000 1.00800 0 + 64764 TIP3 13500 TIP3 OH2 OT -0.834000 15.9994 0 + 64765 TIP3 13500 TIP3 H1 HT 0.417000 1.00800 0 + 64766 TIP3 13500 TIP3 H2 HT 0.417000 1.00800 0 + 64767 TIP3 13501 TIP3 OH2 OT -0.834000 15.9994 0 + 64768 TIP3 13501 TIP3 H1 HT 0.417000 1.00800 0 + 64769 TIP3 13501 TIP3 H2 HT 0.417000 1.00800 0 + 64770 TIP3 13502 TIP3 OH2 OT -0.834000 15.9994 0 + 64771 TIP3 13502 TIP3 H1 HT 0.417000 1.00800 0 + 64772 TIP3 13502 TIP3 H2 HT 0.417000 1.00800 0 + 64773 TIP3 13503 TIP3 OH2 OT -0.834000 15.9994 0 + 64774 TIP3 13503 TIP3 H1 HT 0.417000 1.00800 0 + 64775 TIP3 13503 TIP3 H2 HT 0.417000 1.00800 0 + 64776 TIP3 13504 TIP3 OH2 OT -0.834000 15.9994 0 + 64777 TIP3 13504 TIP3 H1 HT 0.417000 1.00800 0 + 64778 TIP3 13504 TIP3 H2 HT 0.417000 1.00800 0 + 64779 TIP3 13505 TIP3 OH2 OT -0.834000 15.9994 0 + 64780 TIP3 13505 TIP3 H1 HT 0.417000 1.00800 0 + 64781 TIP3 13505 TIP3 H2 HT 0.417000 1.00800 0 + 64782 TIP3 13506 TIP3 OH2 OT -0.834000 15.9994 0 + 64783 TIP3 13506 TIP3 H1 HT 0.417000 1.00800 0 + 64784 TIP3 13506 TIP3 H2 HT 0.417000 1.00800 0 + 64785 TIP3 13507 TIP3 OH2 OT -0.834000 15.9994 0 + 64786 TIP3 13507 TIP3 H1 HT 0.417000 1.00800 0 + 64787 TIP3 13507 TIP3 H2 HT 0.417000 1.00800 0 + 64788 TIP3 13508 TIP3 OH2 OT -0.834000 15.9994 0 + 64789 TIP3 13508 TIP3 H1 HT 0.417000 1.00800 0 + 64790 TIP3 13508 TIP3 H2 HT 0.417000 1.00800 0 + 64791 TIP3 13509 TIP3 OH2 OT -0.834000 15.9994 0 + 64792 TIP3 13509 TIP3 H1 HT 0.417000 1.00800 0 + 64793 TIP3 13509 TIP3 H2 HT 0.417000 1.00800 0 + 64794 TIP3 13510 TIP3 OH2 OT -0.834000 15.9994 0 + 64795 TIP3 13510 TIP3 H1 HT 0.417000 1.00800 0 + 64796 TIP3 13510 TIP3 H2 HT 0.417000 1.00800 0 + 64797 TIP3 13511 TIP3 OH2 OT -0.834000 15.9994 0 + 64798 TIP3 13511 TIP3 H1 HT 0.417000 1.00800 0 + 64799 TIP3 13511 TIP3 H2 HT 0.417000 1.00800 0 + 64800 TIP3 13512 TIP3 OH2 OT -0.834000 15.9994 0 + 64801 TIP3 13512 TIP3 H1 HT 0.417000 1.00800 0 + 64802 TIP3 13512 TIP3 H2 HT 0.417000 1.00800 0 + 64803 TIP3 13513 TIP3 OH2 OT -0.834000 15.9994 0 + 64804 TIP3 13513 TIP3 H1 HT 0.417000 1.00800 0 + 64805 TIP3 13513 TIP3 H2 HT 0.417000 1.00800 0 + 64806 TIP3 13514 TIP3 OH2 OT -0.834000 15.9994 0 + 64807 TIP3 13514 TIP3 H1 HT 0.417000 1.00800 0 + 64808 TIP3 13514 TIP3 H2 HT 0.417000 1.00800 0 + 64809 TIP3 13515 TIP3 OH2 OT -0.834000 15.9994 0 + 64810 TIP3 13515 TIP3 H1 HT 0.417000 1.00800 0 + 64811 TIP3 13515 TIP3 H2 HT 0.417000 1.00800 0 + 64812 TIP3 13516 TIP3 OH2 OT -0.834000 15.9994 0 + 64813 TIP3 13516 TIP3 H1 HT 0.417000 1.00800 0 + 64814 TIP3 13516 TIP3 H2 HT 0.417000 1.00800 0 + 64815 TIP3 13517 TIP3 OH2 OT -0.834000 15.9994 0 + 64816 TIP3 13517 TIP3 H1 HT 0.417000 1.00800 0 + 64817 TIP3 13517 TIP3 H2 HT 0.417000 1.00800 0 + 64818 TIP3 13518 TIP3 OH2 OT -0.834000 15.9994 0 + 64819 TIP3 13518 TIP3 H1 HT 0.417000 1.00800 0 + 64820 TIP3 13518 TIP3 H2 HT 0.417000 1.00800 0 + 64821 TIP3 13519 TIP3 OH2 OT -0.834000 15.9994 0 + 64822 TIP3 13519 TIP3 H1 HT 0.417000 1.00800 0 + 64823 TIP3 13519 TIP3 H2 HT 0.417000 1.00800 0 + 64824 TIP3 13520 TIP3 OH2 OT -0.834000 15.9994 0 + 64825 TIP3 13520 TIP3 H1 HT 0.417000 1.00800 0 + 64826 TIP3 13520 TIP3 H2 HT 0.417000 1.00800 0 + 64827 TIP3 13521 TIP3 OH2 OT -0.834000 15.9994 0 + 64828 TIP3 13521 TIP3 H1 HT 0.417000 1.00800 0 + 64829 TIP3 13521 TIP3 H2 HT 0.417000 1.00800 0 + 64830 TIP3 13522 TIP3 OH2 OT -0.834000 15.9994 0 + 64831 TIP3 13522 TIP3 H1 HT 0.417000 1.00800 0 + 64832 TIP3 13522 TIP3 H2 HT 0.417000 1.00800 0 + 64833 TIP3 13523 TIP3 OH2 OT -0.834000 15.9994 0 + 64834 TIP3 13523 TIP3 H1 HT 0.417000 1.00800 0 + 64835 TIP3 13523 TIP3 H2 HT 0.417000 1.00800 0 + 64836 TIP3 13524 TIP3 OH2 OT -0.834000 15.9994 0 + 64837 TIP3 13524 TIP3 H1 HT 0.417000 1.00800 0 + 64838 TIP3 13524 TIP3 H2 HT 0.417000 1.00800 0 + 64839 TIP3 13525 TIP3 OH2 OT -0.834000 15.9994 0 + 64840 TIP3 13525 TIP3 H1 HT 0.417000 1.00800 0 + 64841 TIP3 13525 TIP3 H2 HT 0.417000 1.00800 0 + 64842 TIP3 13526 TIP3 OH2 OT -0.834000 15.9994 0 + 64843 TIP3 13526 TIP3 H1 HT 0.417000 1.00800 0 + 64844 TIP3 13526 TIP3 H2 HT 0.417000 1.00800 0 + 64845 TIP3 13527 TIP3 OH2 OT -0.834000 15.9994 0 + 64846 TIP3 13527 TIP3 H1 HT 0.417000 1.00800 0 + 64847 TIP3 13527 TIP3 H2 HT 0.417000 1.00800 0 + 64848 TIP3 13528 TIP3 OH2 OT -0.834000 15.9994 0 + 64849 TIP3 13528 TIP3 H1 HT 0.417000 1.00800 0 + 64850 TIP3 13528 TIP3 H2 HT 0.417000 1.00800 0 + 64851 TIP3 13529 TIP3 OH2 OT -0.834000 15.9994 0 + 64852 TIP3 13529 TIP3 H1 HT 0.417000 1.00800 0 + 64853 TIP3 13529 TIP3 H2 HT 0.417000 1.00800 0 + 64854 TIP3 13530 TIP3 OH2 OT -0.834000 15.9994 0 + 64855 TIP3 13530 TIP3 H1 HT 0.417000 1.00800 0 + 64856 TIP3 13530 TIP3 H2 HT 0.417000 1.00800 0 + 64857 TIP3 13531 TIP3 OH2 OT -0.834000 15.9994 0 + 64858 TIP3 13531 TIP3 H1 HT 0.417000 1.00800 0 + 64859 TIP3 13531 TIP3 H2 HT 0.417000 1.00800 0 + 64860 TIP3 13532 TIP3 OH2 OT -0.834000 15.9994 0 + 64861 TIP3 13532 TIP3 H1 HT 0.417000 1.00800 0 + 64862 TIP3 13532 TIP3 H2 HT 0.417000 1.00800 0 + 64863 TIP3 13533 TIP3 OH2 OT -0.834000 15.9994 0 + 64864 TIP3 13533 TIP3 H1 HT 0.417000 1.00800 0 + 64865 TIP3 13533 TIP3 H2 HT 0.417000 1.00800 0 + 64866 TIP3 13534 TIP3 OH2 OT -0.834000 15.9994 0 + 64867 TIP3 13534 TIP3 H1 HT 0.417000 1.00800 0 + 64868 TIP3 13534 TIP3 H2 HT 0.417000 1.00800 0 + 64869 TIP3 13535 TIP3 OH2 OT -0.834000 15.9994 0 + 64870 TIP3 13535 TIP3 H1 HT 0.417000 1.00800 0 + 64871 TIP3 13535 TIP3 H2 HT 0.417000 1.00800 0 + 64872 TIP3 13536 TIP3 OH2 OT -0.834000 15.9994 0 + 64873 TIP3 13536 TIP3 H1 HT 0.417000 1.00800 0 + 64874 TIP3 13536 TIP3 H2 HT 0.417000 1.00800 0 + 64875 TIP3 13537 TIP3 OH2 OT -0.834000 15.9994 0 + 64876 TIP3 13537 TIP3 H1 HT 0.417000 1.00800 0 + 64877 TIP3 13537 TIP3 H2 HT 0.417000 1.00800 0 + 64878 TIP3 13538 TIP3 OH2 OT -0.834000 15.9994 0 + 64879 TIP3 13538 TIP3 H1 HT 0.417000 1.00800 0 + 64880 TIP3 13538 TIP3 H2 HT 0.417000 1.00800 0 + 64881 TIP3 13539 TIP3 OH2 OT -0.834000 15.9994 0 + 64882 TIP3 13539 TIP3 H1 HT 0.417000 1.00800 0 + 64883 TIP3 13539 TIP3 H2 HT 0.417000 1.00800 0 + 64884 TIP3 13540 TIP3 OH2 OT -0.834000 15.9994 0 + 64885 TIP3 13540 TIP3 H1 HT 0.417000 1.00800 0 + 64886 TIP3 13540 TIP3 H2 HT 0.417000 1.00800 0 + 64887 TIP3 13541 TIP3 OH2 OT -0.834000 15.9994 0 + 64888 TIP3 13541 TIP3 H1 HT 0.417000 1.00800 0 + 64889 TIP3 13541 TIP3 H2 HT 0.417000 1.00800 0 + 64890 TIP3 13542 TIP3 OH2 OT -0.834000 15.9994 0 + 64891 TIP3 13542 TIP3 H1 HT 0.417000 1.00800 0 + 64892 TIP3 13542 TIP3 H2 HT 0.417000 1.00800 0 + 64893 TIP3 13543 TIP3 OH2 OT -0.834000 15.9994 0 + 64894 TIP3 13543 TIP3 H1 HT 0.417000 1.00800 0 + 64895 TIP3 13543 TIP3 H2 HT 0.417000 1.00800 0 + 64896 TIP3 13544 TIP3 OH2 OT -0.834000 15.9994 0 + 64897 TIP3 13544 TIP3 H1 HT 0.417000 1.00800 0 + 64898 TIP3 13544 TIP3 H2 HT 0.417000 1.00800 0 + 64899 TIP3 13545 TIP3 OH2 OT -0.834000 15.9994 0 + 64900 TIP3 13545 TIP3 H1 HT 0.417000 1.00800 0 + 64901 TIP3 13545 TIP3 H2 HT 0.417000 1.00800 0 + 64902 TIP3 13546 TIP3 OH2 OT -0.834000 15.9994 0 + 64903 TIP3 13546 TIP3 H1 HT 0.417000 1.00800 0 + 64904 TIP3 13546 TIP3 H2 HT 0.417000 1.00800 0 + 64905 TIP3 13547 TIP3 OH2 OT -0.834000 15.9994 0 + 64906 TIP3 13547 TIP3 H1 HT 0.417000 1.00800 0 + 64907 TIP3 13547 TIP3 H2 HT 0.417000 1.00800 0 + 64908 TIP3 13548 TIP3 OH2 OT -0.834000 15.9994 0 + 64909 TIP3 13548 TIP3 H1 HT 0.417000 1.00800 0 + 64910 TIP3 13548 TIP3 H2 HT 0.417000 1.00800 0 + 64911 TIP3 13549 TIP3 OH2 OT -0.834000 15.9994 0 + 64912 TIP3 13549 TIP3 H1 HT 0.417000 1.00800 0 + 64913 TIP3 13549 TIP3 H2 HT 0.417000 1.00800 0 + 64914 TIP3 13550 TIP3 OH2 OT -0.834000 15.9994 0 + 64915 TIP3 13550 TIP3 H1 HT 0.417000 1.00800 0 + 64916 TIP3 13550 TIP3 H2 HT 0.417000 1.00800 0 + 64917 TIP3 13551 TIP3 OH2 OT -0.834000 15.9994 0 + 64918 TIP3 13551 TIP3 H1 HT 0.417000 1.00800 0 + 64919 TIP3 13551 TIP3 H2 HT 0.417000 1.00800 0 + 64920 TIP3 13552 TIP3 OH2 OT -0.834000 15.9994 0 + 64921 TIP3 13552 TIP3 H1 HT 0.417000 1.00800 0 + 64922 TIP3 13552 TIP3 H2 HT 0.417000 1.00800 0 + 64923 TIP3 13553 TIP3 OH2 OT -0.834000 15.9994 0 + 64924 TIP3 13553 TIP3 H1 HT 0.417000 1.00800 0 + 64925 TIP3 13553 TIP3 H2 HT 0.417000 1.00800 0 + 64926 TIP3 13554 TIP3 OH2 OT -0.834000 15.9994 0 + 64927 TIP3 13554 TIP3 H1 HT 0.417000 1.00800 0 + 64928 TIP3 13554 TIP3 H2 HT 0.417000 1.00800 0 + 64929 TIP3 13555 TIP3 OH2 OT -0.834000 15.9994 0 + 64930 TIP3 13555 TIP3 H1 HT 0.417000 1.00800 0 + 64931 TIP3 13555 TIP3 H2 HT 0.417000 1.00800 0 + 64932 TIP3 13556 TIP3 OH2 OT -0.834000 15.9994 0 + 64933 TIP3 13556 TIP3 H1 HT 0.417000 1.00800 0 + 64934 TIP3 13556 TIP3 H2 HT 0.417000 1.00800 0 + 64935 TIP3 13557 TIP3 OH2 OT -0.834000 15.9994 0 + 64936 TIP3 13557 TIP3 H1 HT 0.417000 1.00800 0 + 64937 TIP3 13557 TIP3 H2 HT 0.417000 1.00800 0 + 64938 TIP3 13558 TIP3 OH2 OT -0.834000 15.9994 0 + 64939 TIP3 13558 TIP3 H1 HT 0.417000 1.00800 0 + 64940 TIP3 13558 TIP3 H2 HT 0.417000 1.00800 0 + 64941 TIP3 13559 TIP3 OH2 OT -0.834000 15.9994 0 + 64942 TIP3 13559 TIP3 H1 HT 0.417000 1.00800 0 + 64943 TIP3 13559 TIP3 H2 HT 0.417000 1.00800 0 + 64944 TIP3 13560 TIP3 OH2 OT -0.834000 15.9994 0 + 64945 TIP3 13560 TIP3 H1 HT 0.417000 1.00800 0 + 64946 TIP3 13560 TIP3 H2 HT 0.417000 1.00800 0 + 64947 TIP3 13561 TIP3 OH2 OT -0.834000 15.9994 0 + 64948 TIP3 13561 TIP3 H1 HT 0.417000 1.00800 0 + 64949 TIP3 13561 TIP3 H2 HT 0.417000 1.00800 0 + 64950 TIP3 13562 TIP3 OH2 OT -0.834000 15.9994 0 + 64951 TIP3 13562 TIP3 H1 HT 0.417000 1.00800 0 + 64952 TIP3 13562 TIP3 H2 HT 0.417000 1.00800 0 + 64953 TIP3 13563 TIP3 OH2 OT -0.834000 15.9994 0 + 64954 TIP3 13563 TIP3 H1 HT 0.417000 1.00800 0 + 64955 TIP3 13563 TIP3 H2 HT 0.417000 1.00800 0 + 64956 TIP3 13564 TIP3 OH2 OT -0.834000 15.9994 0 + 64957 TIP3 13564 TIP3 H1 HT 0.417000 1.00800 0 + 64958 TIP3 13564 TIP3 H2 HT 0.417000 1.00800 0 + 64959 TIP3 13565 TIP3 OH2 OT -0.834000 15.9994 0 + 64960 TIP3 13565 TIP3 H1 HT 0.417000 1.00800 0 + 64961 TIP3 13565 TIP3 H2 HT 0.417000 1.00800 0 + 64962 TIP3 13566 TIP3 OH2 OT -0.834000 15.9994 0 + 64963 TIP3 13566 TIP3 H1 HT 0.417000 1.00800 0 + 64964 TIP3 13566 TIP3 H2 HT 0.417000 1.00800 0 + 64965 TIP3 13567 TIP3 OH2 OT -0.834000 15.9994 0 + 64966 TIP3 13567 TIP3 H1 HT 0.417000 1.00800 0 + 64967 TIP3 13567 TIP3 H2 HT 0.417000 1.00800 0 + 64968 TIP3 13568 TIP3 OH2 OT -0.834000 15.9994 0 + 64969 TIP3 13568 TIP3 H1 HT 0.417000 1.00800 0 + 64970 TIP3 13568 TIP3 H2 HT 0.417000 1.00800 0 + 64971 TIP3 13569 TIP3 OH2 OT -0.834000 15.9994 0 + 64972 TIP3 13569 TIP3 H1 HT 0.417000 1.00800 0 + 64973 TIP3 13569 TIP3 H2 HT 0.417000 1.00800 0 + 64974 TIP3 13570 TIP3 OH2 OT -0.834000 15.9994 0 + 64975 TIP3 13570 TIP3 H1 HT 0.417000 1.00800 0 + 64976 TIP3 13570 TIP3 H2 HT 0.417000 1.00800 0 + 64977 TIP3 13571 TIP3 OH2 OT -0.834000 15.9994 0 + 64978 TIP3 13571 TIP3 H1 HT 0.417000 1.00800 0 + 64979 TIP3 13571 TIP3 H2 HT 0.417000 1.00800 0 + 64980 TIP3 13572 TIP3 OH2 OT -0.834000 15.9994 0 + 64981 TIP3 13572 TIP3 H1 HT 0.417000 1.00800 0 + 64982 TIP3 13572 TIP3 H2 HT 0.417000 1.00800 0 + 64983 TIP3 13573 TIP3 OH2 OT -0.834000 15.9994 0 + 64984 TIP3 13573 TIP3 H1 HT 0.417000 1.00800 0 + 64985 TIP3 13573 TIP3 H2 HT 0.417000 1.00800 0 + 64986 TIP3 13574 TIP3 OH2 OT -0.834000 15.9994 0 + 64987 TIP3 13574 TIP3 H1 HT 0.417000 1.00800 0 + 64988 TIP3 13574 TIP3 H2 HT 0.417000 1.00800 0 + 64989 TIP3 13575 TIP3 OH2 OT -0.834000 15.9994 0 + 64990 TIP3 13575 TIP3 H1 HT 0.417000 1.00800 0 + 64991 TIP3 13575 TIP3 H2 HT 0.417000 1.00800 0 + 64992 TIP3 13576 TIP3 OH2 OT -0.834000 15.9994 0 + 64993 TIP3 13576 TIP3 H1 HT 0.417000 1.00800 0 + 64994 TIP3 13576 TIP3 H2 HT 0.417000 1.00800 0 + 64995 TIP3 13577 TIP3 OH2 OT -0.834000 15.9994 0 + 64996 TIP3 13577 TIP3 H1 HT 0.417000 1.00800 0 + 64997 TIP3 13577 TIP3 H2 HT 0.417000 1.00800 0 + 64998 TIP3 13578 TIP3 OH2 OT -0.834000 15.9994 0 + 64999 TIP3 13578 TIP3 H1 HT 0.417000 1.00800 0 + 65000 TIP3 13578 TIP3 H2 HT 0.417000 1.00800 0 + 65001 TIP3 13579 TIP3 OH2 OT -0.834000 15.9994 0 + 65002 TIP3 13579 TIP3 H1 HT 0.417000 1.00800 0 + 65003 TIP3 13579 TIP3 H2 HT 0.417000 1.00800 0 + 65004 TIP3 13580 TIP3 OH2 OT -0.834000 15.9994 0 + 65005 TIP3 13580 TIP3 H1 HT 0.417000 1.00800 0 + 65006 TIP3 13580 TIP3 H2 HT 0.417000 1.00800 0 + 65007 TIP3 13581 TIP3 OH2 OT -0.834000 15.9994 0 + 65008 TIP3 13581 TIP3 H1 HT 0.417000 1.00800 0 + 65009 TIP3 13581 TIP3 H2 HT 0.417000 1.00800 0 + 65010 TIP3 13582 TIP3 OH2 OT -0.834000 15.9994 0 + 65011 TIP3 13582 TIP3 H1 HT 0.417000 1.00800 0 + 65012 TIP3 13582 TIP3 H2 HT 0.417000 1.00800 0 + 65013 TIP3 13583 TIP3 OH2 OT -0.834000 15.9994 0 + 65014 TIP3 13583 TIP3 H1 HT 0.417000 1.00800 0 + 65015 TIP3 13583 TIP3 H2 HT 0.417000 1.00800 0 + 65016 TIP3 13584 TIP3 OH2 OT -0.834000 15.9994 0 + 65017 TIP3 13584 TIP3 H1 HT 0.417000 1.00800 0 + 65018 TIP3 13584 TIP3 H2 HT 0.417000 1.00800 0 + 65019 TIP3 13585 TIP3 OH2 OT -0.834000 15.9994 0 + 65020 TIP3 13585 TIP3 H1 HT 0.417000 1.00800 0 + 65021 TIP3 13585 TIP3 H2 HT 0.417000 1.00800 0 + 65022 TIP3 13586 TIP3 OH2 OT -0.834000 15.9994 0 + 65023 TIP3 13586 TIP3 H1 HT 0.417000 1.00800 0 + 65024 TIP3 13586 TIP3 H2 HT 0.417000 1.00800 0 + 65025 TIP3 13587 TIP3 OH2 OT -0.834000 15.9994 0 + 65026 TIP3 13587 TIP3 H1 HT 0.417000 1.00800 0 + 65027 TIP3 13587 TIP3 H2 HT 0.417000 1.00800 0 + 65028 TIP3 13588 TIP3 OH2 OT -0.834000 15.9994 0 + 65029 TIP3 13588 TIP3 H1 HT 0.417000 1.00800 0 + 65030 TIP3 13588 TIP3 H2 HT 0.417000 1.00800 0 + 65031 TIP3 13589 TIP3 OH2 OT -0.834000 15.9994 0 + 65032 TIP3 13589 TIP3 H1 HT 0.417000 1.00800 0 + 65033 TIP3 13589 TIP3 H2 HT 0.417000 1.00800 0 + 65034 TIP3 13590 TIP3 OH2 OT -0.834000 15.9994 0 + 65035 TIP3 13590 TIP3 H1 HT 0.417000 1.00800 0 + 65036 TIP3 13590 TIP3 H2 HT 0.417000 1.00800 0 + 65037 TIP3 13591 TIP3 OH2 OT -0.834000 15.9994 0 + 65038 TIP3 13591 TIP3 H1 HT 0.417000 1.00800 0 + 65039 TIP3 13591 TIP3 H2 HT 0.417000 1.00800 0 + 65040 TIP3 13592 TIP3 OH2 OT 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0.417000 1.00800 0 + 65061 TIP3 13599 TIP3 OH2 OT -0.834000 15.9994 0 + 65062 TIP3 13599 TIP3 H1 HT 0.417000 1.00800 0 + 65063 TIP3 13599 TIP3 H2 HT 0.417000 1.00800 0 + 65064 TIP3 13600 TIP3 OH2 OT -0.834000 15.9994 0 + 65065 TIP3 13600 TIP3 H1 HT 0.417000 1.00800 0 + 65066 TIP3 13600 TIP3 H2 HT 0.417000 1.00800 0 + 65067 TIP3 13601 TIP3 OH2 OT -0.834000 15.9994 0 + 65068 TIP3 13601 TIP3 H1 HT 0.417000 1.00800 0 + 65069 TIP3 13601 TIP3 H2 HT 0.417000 1.00800 0 + 65070 TIP3 13602 TIP3 OH2 OT -0.834000 15.9994 0 + 65071 TIP3 13602 TIP3 H1 HT 0.417000 1.00800 0 + 65072 TIP3 13602 TIP3 H2 HT 0.417000 1.00800 0 + 65073 TIP3 13603 TIP3 OH2 OT -0.834000 15.9994 0 + 65074 TIP3 13603 TIP3 H1 HT 0.417000 1.00800 0 + 65075 TIP3 13603 TIP3 H2 HT 0.417000 1.00800 0 + 65076 TIP3 13604 TIP3 OH2 OT -0.834000 15.9994 0 + 65077 TIP3 13604 TIP3 H1 HT 0.417000 1.00800 0 + 65078 TIP3 13604 TIP3 H2 HT 0.417000 1.00800 0 + 65079 TIP3 13605 TIP3 OH2 OT -0.834000 15.9994 0 + 65080 TIP3 13605 TIP3 H1 HT 0.417000 1.00800 0 + 65081 TIP3 13605 TIP3 H2 HT 0.417000 1.00800 0 + 65082 TIP3 13606 TIP3 OH2 OT -0.834000 15.9994 0 + 65083 TIP3 13606 TIP3 H1 HT 0.417000 1.00800 0 + 65084 TIP3 13606 TIP3 H2 HT 0.417000 1.00800 0 + 65085 TIP3 13607 TIP3 OH2 OT -0.834000 15.9994 0 + 65086 TIP3 13607 TIP3 H1 HT 0.417000 1.00800 0 + 65087 TIP3 13607 TIP3 H2 HT 0.417000 1.00800 0 + 65088 TIP3 13608 TIP3 OH2 OT -0.834000 15.9994 0 + 65089 TIP3 13608 TIP3 H1 HT 0.417000 1.00800 0 + 65090 TIP3 13608 TIP3 H2 HT 0.417000 1.00800 0 + 65091 TIP3 13609 TIP3 OH2 OT -0.834000 15.9994 0 + 65092 TIP3 13609 TIP3 H1 HT 0.417000 1.00800 0 + 65093 TIP3 13609 TIP3 H2 HT 0.417000 1.00800 0 + 65094 TIP3 13610 TIP3 OH2 OT -0.834000 15.9994 0 + 65095 TIP3 13610 TIP3 H1 HT 0.417000 1.00800 0 + 65096 TIP3 13610 TIP3 H2 HT 0.417000 1.00800 0 + 65097 TIP3 13611 TIP3 OH2 OT -0.834000 15.9994 0 + 65098 TIP3 13611 TIP3 H1 HT 0.417000 1.00800 0 + 65099 TIP3 13611 TIP3 H2 HT 0.417000 1.00800 0 + 65100 TIP3 13612 TIP3 OH2 OT -0.834000 15.9994 0 + 65101 TIP3 13612 TIP3 H1 HT 0.417000 1.00800 0 + 65102 TIP3 13612 TIP3 H2 HT 0.417000 1.00800 0 + 65103 TIP3 13613 TIP3 OH2 OT -0.834000 15.9994 0 + 65104 TIP3 13613 TIP3 H1 HT 0.417000 1.00800 0 + 65105 TIP3 13613 TIP3 H2 HT 0.417000 1.00800 0 + 65106 TIP3 13614 TIP3 OH2 OT -0.834000 15.9994 0 + 65107 TIP3 13614 TIP3 H1 HT 0.417000 1.00800 0 + 65108 TIP3 13614 TIP3 H2 HT 0.417000 1.00800 0 + 65109 TIP3 13615 TIP3 OH2 OT -0.834000 15.9994 0 + 65110 TIP3 13615 TIP3 H1 HT 0.417000 1.00800 0 + 65111 TIP3 13615 TIP3 H2 HT 0.417000 1.00800 0 + 65112 TIP3 13616 TIP3 OH2 OT -0.834000 15.9994 0 + 65113 TIP3 13616 TIP3 H1 HT 0.417000 1.00800 0 + 65114 TIP3 13616 TIP3 H2 HT 0.417000 1.00800 0 + 65115 TIP3 13617 TIP3 OH2 OT -0.834000 15.9994 0 + 65116 TIP3 13617 TIP3 H1 HT 0.417000 1.00800 0 + 65117 TIP3 13617 TIP3 H2 HT 0.417000 1.00800 0 + 65118 TIP3 13618 TIP3 OH2 OT -0.834000 15.9994 0 + 65119 TIP3 13618 TIP3 H1 HT 0.417000 1.00800 0 + 65120 TIP3 13618 TIP3 H2 HT 0.417000 1.00800 0 + 65121 TIP3 13619 TIP3 OH2 OT -0.834000 15.9994 0 + 65122 TIP3 13619 TIP3 H1 HT 0.417000 1.00800 0 + 65123 TIP3 13619 TIP3 H2 HT 0.417000 1.00800 0 + 65124 TIP3 13620 TIP3 OH2 OT -0.834000 15.9994 0 + 65125 TIP3 13620 TIP3 H1 HT 0.417000 1.00800 0 + 65126 TIP3 13620 TIP3 H2 HT 0.417000 1.00800 0 + 65127 TIP3 13621 TIP3 OH2 OT -0.834000 15.9994 0 + 65128 TIP3 13621 TIP3 H1 HT 0.417000 1.00800 0 + 65129 TIP3 13621 TIP3 H2 HT 0.417000 1.00800 0 + 65130 TIP3 13622 TIP3 OH2 OT -0.834000 15.9994 0 + 65131 TIP3 13622 TIP3 H1 HT 0.417000 1.00800 0 + 65132 TIP3 13622 TIP3 H2 HT 0.417000 1.00800 0 + 65133 TIP3 13623 TIP3 OH2 OT -0.834000 15.9994 0 + 65134 TIP3 13623 TIP3 H1 HT 0.417000 1.00800 0 + 65135 TIP3 13623 TIP3 H2 HT 0.417000 1.00800 0 + 65136 TIP3 13624 TIP3 OH2 OT -0.834000 15.9994 0 + 65137 TIP3 13624 TIP3 H1 HT 0.417000 1.00800 0 + 65138 TIP3 13624 TIP3 H2 HT 0.417000 1.00800 0 + 65139 TIP3 13625 TIP3 OH2 OT -0.834000 15.9994 0 + 65140 TIP3 13625 TIP3 H1 HT 0.417000 1.00800 0 + 65141 TIP3 13625 TIP3 H2 HT 0.417000 1.00800 0 + 65142 TIP3 13626 TIP3 OH2 OT -0.834000 15.9994 0 + 65143 TIP3 13626 TIP3 H1 HT 0.417000 1.00800 0 + 65144 TIP3 13626 TIP3 H2 HT 0.417000 1.00800 0 + 65145 TIP3 13627 TIP3 OH2 OT -0.834000 15.9994 0 + 65146 TIP3 13627 TIP3 H1 HT 0.417000 1.00800 0 + 65147 TIP3 13627 TIP3 H2 HT 0.417000 1.00800 0 + 65148 TIP3 13628 TIP3 OH2 OT -0.834000 15.9994 0 + 65149 TIP3 13628 TIP3 H1 HT 0.417000 1.00800 0 + 65150 TIP3 13628 TIP3 H2 HT 0.417000 1.00800 0 + 65151 TIP3 13629 TIP3 OH2 OT -0.834000 15.9994 0 + 65152 TIP3 13629 TIP3 H1 HT 0.417000 1.00800 0 + 65153 TIP3 13629 TIP3 H2 HT 0.417000 1.00800 0 + 65154 TIP3 13630 TIP3 OH2 OT -0.834000 15.9994 0 + 65155 TIP3 13630 TIP3 H1 HT 0.417000 1.00800 0 + 65156 TIP3 13630 TIP3 H2 HT 0.417000 1.00800 0 + 65157 TIP3 13631 TIP3 OH2 OT -0.834000 15.9994 0 + 65158 TIP3 13631 TIP3 H1 HT 0.417000 1.00800 0 + 65159 TIP3 13631 TIP3 H2 HT 0.417000 1.00800 0 + 65160 TIP3 13632 TIP3 OH2 OT -0.834000 15.9994 0 + 65161 TIP3 13632 TIP3 H1 HT 0.417000 1.00800 0 + 65162 TIP3 13632 TIP3 H2 HT 0.417000 1.00800 0 + 65163 TIP3 13633 TIP3 OH2 OT -0.834000 15.9994 0 + 65164 TIP3 13633 TIP3 H1 HT 0.417000 1.00800 0 + 65165 TIP3 13633 TIP3 H2 HT 0.417000 1.00800 0 + 65166 TIP3 13634 TIP3 OH2 OT -0.834000 15.9994 0 + 65167 TIP3 13634 TIP3 H1 HT 0.417000 1.00800 0 + 65168 TIP3 13634 TIP3 H2 HT 0.417000 1.00800 0 + 65169 TIP3 13635 TIP3 OH2 OT -0.834000 15.9994 0 + 65170 TIP3 13635 TIP3 H1 HT 0.417000 1.00800 0 + 65171 TIP3 13635 TIP3 H2 HT 0.417000 1.00800 0 + 65172 TIP3 13636 TIP3 OH2 OT -0.834000 15.9994 0 + 65173 TIP3 13636 TIP3 H1 HT 0.417000 1.00800 0 + 65174 TIP3 13636 TIP3 H2 HT 0.417000 1.00800 0 + 65175 TIP3 13637 TIP3 OH2 OT -0.834000 15.9994 0 + 65176 TIP3 13637 TIP3 H1 HT 0.417000 1.00800 0 + 65177 TIP3 13637 TIP3 H2 HT 0.417000 1.00800 0 + 65178 TIP3 13638 TIP3 OH2 OT -0.834000 15.9994 0 + 65179 TIP3 13638 TIP3 H1 HT 0.417000 1.00800 0 + 65180 TIP3 13638 TIP3 H2 HT 0.417000 1.00800 0 + 65181 TIP3 13639 TIP3 OH2 OT -0.834000 15.9994 0 + 65182 TIP3 13639 TIP3 H1 HT 0.417000 1.00800 0 + 65183 TIP3 13639 TIP3 H2 HT 0.417000 1.00800 0 + 65184 TIP3 13640 TIP3 OH2 OT -0.834000 15.9994 0 + 65185 TIP3 13640 TIP3 H1 HT 0.417000 1.00800 0 + 65186 TIP3 13640 TIP3 H2 HT 0.417000 1.00800 0 + 65187 TIP3 13641 TIP3 OH2 OT -0.834000 15.9994 0 + 65188 TIP3 13641 TIP3 H1 HT 0.417000 1.00800 0 + 65189 TIP3 13641 TIP3 H2 HT 0.417000 1.00800 0 + 65190 TIP3 13642 TIP3 OH2 OT -0.834000 15.9994 0 + 65191 TIP3 13642 TIP3 H1 HT 0.417000 1.00800 0 + 65192 TIP3 13642 TIP3 H2 HT 0.417000 1.00800 0 + 65193 TIP3 13643 TIP3 OH2 OT -0.834000 15.9994 0 + 65194 TIP3 13643 TIP3 H1 HT 0.417000 1.00800 0 + 65195 TIP3 13643 TIP3 H2 HT 0.417000 1.00800 0 + 65196 TIP3 13644 TIP3 OH2 OT -0.834000 15.9994 0 + 65197 TIP3 13644 TIP3 H1 HT 0.417000 1.00800 0 + 65198 TIP3 13644 TIP3 H2 HT 0.417000 1.00800 0 + 65199 TIP3 13645 TIP3 OH2 OT -0.834000 15.9994 0 + 65200 TIP3 13645 TIP3 H1 HT 0.417000 1.00800 0 + 65201 TIP3 13645 TIP3 H2 HT 0.417000 1.00800 0 + 65202 TIP3 13646 TIP3 OH2 OT -0.834000 15.9994 0 + 65203 TIP3 13646 TIP3 H1 HT 0.417000 1.00800 0 + 65204 TIP3 13646 TIP3 H2 HT 0.417000 1.00800 0 + 65205 TIP3 13647 TIP3 OH2 OT -0.834000 15.9994 0 + 65206 TIP3 13647 TIP3 H1 HT 0.417000 1.00800 0 + 65207 TIP3 13647 TIP3 H2 HT 0.417000 1.00800 0 + 65208 TIP3 13648 TIP3 OH2 OT -0.834000 15.9994 0 + 65209 TIP3 13648 TIP3 H1 HT 0.417000 1.00800 0 + 65210 TIP3 13648 TIP3 H2 HT 0.417000 1.00800 0 + 65211 TIP3 13649 TIP3 OH2 OT -0.834000 15.9994 0 + 65212 TIP3 13649 TIP3 H1 HT 0.417000 1.00800 0 + 65213 TIP3 13649 TIP3 H2 HT 0.417000 1.00800 0 + 65214 TIP3 13650 TIP3 OH2 OT -0.834000 15.9994 0 + 65215 TIP3 13650 TIP3 H1 HT 0.417000 1.00800 0 + 65216 TIP3 13650 TIP3 H2 HT 0.417000 1.00800 0 + 65217 TIP3 13651 TIP3 OH2 OT -0.834000 15.9994 0 + 65218 TIP3 13651 TIP3 H1 HT 0.417000 1.00800 0 + 65219 TIP3 13651 TIP3 H2 HT 0.417000 1.00800 0 + 65220 TIP3 13652 TIP3 OH2 OT -0.834000 15.9994 0 + 65221 TIP3 13652 TIP3 H1 HT 0.417000 1.00800 0 + 65222 TIP3 13652 TIP3 H2 HT 0.417000 1.00800 0 + 65223 TIP3 13653 TIP3 OH2 OT -0.834000 15.9994 0 + 65224 TIP3 13653 TIP3 H1 HT 0.417000 1.00800 0 + 65225 TIP3 13653 TIP3 H2 HT 0.417000 1.00800 0 + 65226 TIP3 13654 TIP3 OH2 OT -0.834000 15.9994 0 + 65227 TIP3 13654 TIP3 H1 HT 0.417000 1.00800 0 + 65228 TIP3 13654 TIP3 H2 HT 0.417000 1.00800 0 + 65229 TIP3 13655 TIP3 OH2 OT -0.834000 15.9994 0 + 65230 TIP3 13655 TIP3 H1 HT 0.417000 1.00800 0 + 65231 TIP3 13655 TIP3 H2 HT 0.417000 1.00800 0 + 65232 TIP3 13656 TIP3 OH2 OT -0.834000 15.9994 0 + 65233 TIP3 13656 TIP3 H1 HT 0.417000 1.00800 0 + 65234 TIP3 13656 TIP3 H2 HT 0.417000 1.00800 0 + 65235 TIP3 13657 TIP3 OH2 OT -0.834000 15.9994 0 + 65236 TIP3 13657 TIP3 H1 HT 0.417000 1.00800 0 + 65237 TIP3 13657 TIP3 H2 HT 0.417000 1.00800 0 + 65238 TIP3 13658 TIP3 OH2 OT -0.834000 15.9994 0 + 65239 TIP3 13658 TIP3 H1 HT 0.417000 1.00800 0 + 65240 TIP3 13658 TIP3 H2 HT 0.417000 1.00800 0 + 65241 TIP3 13659 TIP3 OH2 OT -0.834000 15.9994 0 + 65242 TIP3 13659 TIP3 H1 HT 0.417000 1.00800 0 + 65243 TIP3 13659 TIP3 H2 HT 0.417000 1.00800 0 + 65244 TIP3 13660 TIP3 OH2 OT -0.834000 15.9994 0 + 65245 TIP3 13660 TIP3 H1 HT 0.417000 1.00800 0 + 65246 TIP3 13660 TIP3 H2 HT 0.417000 1.00800 0 + 65247 TIP3 13661 TIP3 OH2 OT -0.834000 15.9994 0 + 65248 TIP3 13661 TIP3 H1 HT 0.417000 1.00800 0 + 65249 TIP3 13661 TIP3 H2 HT 0.417000 1.00800 0 + 65250 TIP3 13662 TIP3 OH2 OT -0.834000 15.9994 0 + 65251 TIP3 13662 TIP3 H1 HT 0.417000 1.00800 0 + 65252 TIP3 13662 TIP3 H2 HT 0.417000 1.00800 0 + 65253 TIP3 13663 TIP3 OH2 OT -0.834000 15.9994 0 + 65254 TIP3 13663 TIP3 H1 HT 0.417000 1.00800 0 + 65255 TIP3 13663 TIP3 H2 HT 0.417000 1.00800 0 + 65256 TIP3 13664 TIP3 OH2 OT -0.834000 15.9994 0 + 65257 TIP3 13664 TIP3 H1 HT 0.417000 1.00800 0 + 65258 TIP3 13664 TIP3 H2 HT 0.417000 1.00800 0 + 65259 TIP3 13665 TIP3 OH2 OT -0.834000 15.9994 0 + 65260 TIP3 13665 TIP3 H1 HT 0.417000 1.00800 0 + 65261 TIP3 13665 TIP3 H2 HT 0.417000 1.00800 0 + 65262 TIP3 13666 TIP3 OH2 OT -0.834000 15.9994 0 + 65263 TIP3 13666 TIP3 H1 HT 0.417000 1.00800 0 + 65264 TIP3 13666 TIP3 H2 HT 0.417000 1.00800 0 + 65265 TIP3 13667 TIP3 OH2 OT -0.834000 15.9994 0 + 65266 TIP3 13667 TIP3 H1 HT 0.417000 1.00800 0 + 65267 TIP3 13667 TIP3 H2 HT 0.417000 1.00800 0 + 65268 TIP3 13668 TIP3 OH2 OT -0.834000 15.9994 0 + 65269 TIP3 13668 TIP3 H1 HT 0.417000 1.00800 0 + 65270 TIP3 13668 TIP3 H2 HT 0.417000 1.00800 0 + 65271 TIP3 13669 TIP3 OH2 OT -0.834000 15.9994 0 + 65272 TIP3 13669 TIP3 H1 HT 0.417000 1.00800 0 + 65273 TIP3 13669 TIP3 H2 HT 0.417000 1.00800 0 + 65274 TIP3 13670 TIP3 OH2 OT -0.834000 15.9994 0 + 65275 TIP3 13670 TIP3 H1 HT 0.417000 1.00800 0 + 65276 TIP3 13670 TIP3 H2 HT 0.417000 1.00800 0 + 65277 TIP3 13671 TIP3 OH2 OT -0.834000 15.9994 0 + 65278 TIP3 13671 TIP3 H1 HT 0.417000 1.00800 0 + 65279 TIP3 13671 TIP3 H2 HT 0.417000 1.00800 0 + 65280 TIP3 13672 TIP3 OH2 OT -0.834000 15.9994 0 + 65281 TIP3 13672 TIP3 H1 HT 0.417000 1.00800 0 + 65282 TIP3 13672 TIP3 H2 HT 0.417000 1.00800 0 + 65283 TIP3 13673 TIP3 OH2 OT -0.834000 15.9994 0 + 65284 TIP3 13673 TIP3 H1 HT 0.417000 1.00800 0 + 65285 TIP3 13673 TIP3 H2 HT 0.417000 1.00800 0 + 65286 TIP3 13674 TIP3 OH2 OT -0.834000 15.9994 0 + 65287 TIP3 13674 TIP3 H1 HT 0.417000 1.00800 0 + 65288 TIP3 13674 TIP3 H2 HT 0.417000 1.00800 0 + 65289 TIP3 13675 TIP3 OH2 OT -0.834000 15.9994 0 + 65290 TIP3 13675 TIP3 H1 HT 0.417000 1.00800 0 + 65291 TIP3 13675 TIP3 H2 HT 0.417000 1.00800 0 + 65292 TIP3 13676 TIP3 OH2 OT -0.834000 15.9994 0 + 65293 TIP3 13676 TIP3 H1 HT 0.417000 1.00800 0 + 65294 TIP3 13676 TIP3 H2 HT 0.417000 1.00800 0 + 65295 TIP3 13677 TIP3 OH2 OT -0.834000 15.9994 0 + 65296 TIP3 13677 TIP3 H1 HT 0.417000 1.00800 0 + 65297 TIP3 13677 TIP3 H2 HT 0.417000 1.00800 0 + 65298 TIP3 13678 TIP3 OH2 OT -0.834000 15.9994 0 + 65299 TIP3 13678 TIP3 H1 HT 0.417000 1.00800 0 + 65300 TIP3 13678 TIP3 H2 HT 0.417000 1.00800 0 + 65301 TIP3 13679 TIP3 OH2 OT -0.834000 15.9994 0 + 65302 TIP3 13679 TIP3 H1 HT 0.417000 1.00800 0 + 65303 TIP3 13679 TIP3 H2 HT 0.417000 1.00800 0 + 65304 TIP3 13680 TIP3 OH2 OT -0.834000 15.9994 0 + 65305 TIP3 13680 TIP3 H1 HT 0.417000 1.00800 0 + 65306 TIP3 13680 TIP3 H2 HT 0.417000 1.00800 0 + 65307 TIP3 13681 TIP3 OH2 OT -0.834000 15.9994 0 + 65308 TIP3 13681 TIP3 H1 HT 0.417000 1.00800 0 + 65309 TIP3 13681 TIP3 H2 HT 0.417000 1.00800 0 + 65310 TIP3 13682 TIP3 OH2 OT -0.834000 15.9994 0 + 65311 TIP3 13682 TIP3 H1 HT 0.417000 1.00800 0 + 65312 TIP3 13682 TIP3 H2 HT 0.417000 1.00800 0 + 65313 TIP3 13683 TIP3 OH2 OT -0.834000 15.9994 0 + 65314 TIP3 13683 TIP3 H1 HT 0.417000 1.00800 0 + 65315 TIP3 13683 TIP3 H2 HT 0.417000 1.00800 0 + 65316 TIP3 13684 TIP3 OH2 OT -0.834000 15.9994 0 + 65317 TIP3 13684 TIP3 H1 HT 0.417000 1.00800 0 + 65318 TIP3 13684 TIP3 H2 HT 0.417000 1.00800 0 + 65319 TIP3 13685 TIP3 OH2 OT -0.834000 15.9994 0 + 65320 TIP3 13685 TIP3 H1 HT 0.417000 1.00800 0 + 65321 TIP3 13685 TIP3 H2 HT 0.417000 1.00800 0 + 65322 TIP3 13686 TIP3 OH2 OT -0.834000 15.9994 0 + 65323 TIP3 13686 TIP3 H1 HT 0.417000 1.00800 0 + 65324 TIP3 13686 TIP3 H2 HT 0.417000 1.00800 0 + 65325 TIP3 13687 TIP3 OH2 OT -0.834000 15.9994 0 + 65326 TIP3 13687 TIP3 H1 HT 0.417000 1.00800 0 + 65327 TIP3 13687 TIP3 H2 HT 0.417000 1.00800 0 + 65328 TIP3 13688 TIP3 OH2 OT -0.834000 15.9994 0 + 65329 TIP3 13688 TIP3 H1 HT 0.417000 1.00800 0 + 65330 TIP3 13688 TIP3 H2 HT 0.417000 1.00800 0 + 65331 TIP3 13689 TIP3 OH2 OT -0.834000 15.9994 0 + 65332 TIP3 13689 TIP3 H1 HT 0.417000 1.00800 0 + 65333 TIP3 13689 TIP3 H2 HT 0.417000 1.00800 0 + 65334 TIP3 13690 TIP3 OH2 OT -0.834000 15.9994 0 + 65335 TIP3 13690 TIP3 H1 HT 0.417000 1.00800 0 + 65336 TIP3 13690 TIP3 H2 HT 0.417000 1.00800 0 + 65337 TIP3 13691 TIP3 OH2 OT -0.834000 15.9994 0 + 65338 TIP3 13691 TIP3 H1 HT 0.417000 1.00800 0 + 65339 TIP3 13691 TIP3 H2 HT 0.417000 1.00800 0 + 65340 TIP3 13692 TIP3 OH2 OT -0.834000 15.9994 0 + 65341 TIP3 13692 TIP3 H1 HT 0.417000 1.00800 0 + 65342 TIP3 13692 TIP3 H2 HT 0.417000 1.00800 0 + 65343 TIP3 13693 TIP3 OH2 OT -0.834000 15.9994 0 + 65344 TIP3 13693 TIP3 H1 HT 0.417000 1.00800 0 + 65345 TIP3 13693 TIP3 H2 HT 0.417000 1.00800 0 + 65346 TIP3 13694 TIP3 OH2 OT -0.834000 15.9994 0 + 65347 TIP3 13694 TIP3 H1 HT 0.417000 1.00800 0 + 65348 TIP3 13694 TIP3 H2 HT 0.417000 1.00800 0 + 65349 TIP3 13695 TIP3 OH2 OT -0.834000 15.9994 0 + 65350 TIP3 13695 TIP3 H1 HT 0.417000 1.00800 0 + 65351 TIP3 13695 TIP3 H2 HT 0.417000 1.00800 0 + 65352 TIP3 13696 TIP3 OH2 OT -0.834000 15.9994 0 + 65353 TIP3 13696 TIP3 H1 HT 0.417000 1.00800 0 + 65354 TIP3 13696 TIP3 H2 HT 0.417000 1.00800 0 + 65355 TIP3 13697 TIP3 OH2 OT -0.834000 15.9994 0 + 65356 TIP3 13697 TIP3 H1 HT 0.417000 1.00800 0 + 65357 TIP3 13697 TIP3 H2 HT 0.417000 1.00800 0 + 65358 TIP3 13698 TIP3 OH2 OT -0.834000 15.9994 0 + 65359 TIP3 13698 TIP3 H1 HT 0.417000 1.00800 0 + 65360 TIP3 13698 TIP3 H2 HT 0.417000 1.00800 0 + 65361 TIP3 13699 TIP3 OH2 OT -0.834000 15.9994 0 + 65362 TIP3 13699 TIP3 H1 HT 0.417000 1.00800 0 + 65363 TIP3 13699 TIP3 H2 HT 0.417000 1.00800 0 + 65364 TIP3 13700 TIP3 OH2 OT -0.834000 15.9994 0 + 65365 TIP3 13700 TIP3 H1 HT 0.417000 1.00800 0 + 65366 TIP3 13700 TIP3 H2 HT 0.417000 1.00800 0 + 65367 TIP3 13701 TIP3 OH2 OT -0.834000 15.9994 0 + 65368 TIP3 13701 TIP3 H1 HT 0.417000 1.00800 0 + 65369 TIP3 13701 TIP3 H2 HT 0.417000 1.00800 0 + 65370 TIP3 13702 TIP3 OH2 OT -0.834000 15.9994 0 + 65371 TIP3 13702 TIP3 H1 HT 0.417000 1.00800 0 + 65372 TIP3 13702 TIP3 H2 HT 0.417000 1.00800 0 + 65373 TIP3 13703 TIP3 OH2 OT -0.834000 15.9994 0 + 65374 TIP3 13703 TIP3 H1 HT 0.417000 1.00800 0 + 65375 TIP3 13703 TIP3 H2 HT 0.417000 1.00800 0 + 65376 TIP3 13704 TIP3 OH2 OT -0.834000 15.9994 0 + 65377 TIP3 13704 TIP3 H1 HT 0.417000 1.00800 0 + 65378 TIP3 13704 TIP3 H2 HT 0.417000 1.00800 0 + 65379 TIP3 13705 TIP3 OH2 OT -0.834000 15.9994 0 + 65380 TIP3 13705 TIP3 H1 HT 0.417000 1.00800 0 + 65381 TIP3 13705 TIP3 H2 HT 0.417000 1.00800 0 + 65382 TIP3 13706 TIP3 OH2 OT -0.834000 15.9994 0 + 65383 TIP3 13706 TIP3 H1 HT 0.417000 1.00800 0 + 65384 TIP3 13706 TIP3 H2 HT 0.417000 1.00800 0 + 65385 TIP3 13707 TIP3 OH2 OT -0.834000 15.9994 0 + 65386 TIP3 13707 TIP3 H1 HT 0.417000 1.00800 0 + 65387 TIP3 13707 TIP3 H2 HT 0.417000 1.00800 0 + 65388 TIP3 13708 TIP3 OH2 OT -0.834000 15.9994 0 + 65389 TIP3 13708 TIP3 H1 HT 0.417000 1.00800 0 + 65390 TIP3 13708 TIP3 H2 HT 0.417000 1.00800 0 + 65391 TIP3 13709 TIP3 OH2 OT -0.834000 15.9994 0 + 65392 TIP3 13709 TIP3 H1 HT 0.417000 1.00800 0 + 65393 TIP3 13709 TIP3 H2 HT 0.417000 1.00800 0 + 65394 TIP3 13710 TIP3 OH2 OT -0.834000 15.9994 0 + 65395 TIP3 13710 TIP3 H1 HT 0.417000 1.00800 0 + 65396 TIP3 13710 TIP3 H2 HT 0.417000 1.00800 0 + 65397 TIP3 13711 TIP3 OH2 OT -0.834000 15.9994 0 + 65398 TIP3 13711 TIP3 H1 HT 0.417000 1.00800 0 + 65399 TIP3 13711 TIP3 H2 HT 0.417000 1.00800 0 + 65400 TIP3 13712 TIP3 OH2 OT -0.834000 15.9994 0 + 65401 TIP3 13712 TIP3 H1 HT 0.417000 1.00800 0 + 65402 TIP3 13712 TIP3 H2 HT 0.417000 1.00800 0 + 65403 TIP3 13713 TIP3 OH2 OT -0.834000 15.9994 0 + 65404 TIP3 13713 TIP3 H1 HT 0.417000 1.00800 0 + 65405 TIP3 13713 TIP3 H2 HT 0.417000 1.00800 0 + 65406 TIP3 13714 TIP3 OH2 OT -0.834000 15.9994 0 + 65407 TIP3 13714 TIP3 H1 HT 0.417000 1.00800 0 + 65408 TIP3 13714 TIP3 H2 HT 0.417000 1.00800 0 + 65409 TIP3 13715 TIP3 OH2 OT -0.834000 15.9994 0 + 65410 TIP3 13715 TIP3 H1 HT 0.417000 1.00800 0 + 65411 TIP3 13715 TIP3 H2 HT 0.417000 1.00800 0 + 65412 TIP3 13716 TIP3 OH2 OT -0.834000 15.9994 0 + 65413 TIP3 13716 TIP3 H1 HT 0.417000 1.00800 0 + 65414 TIP3 13716 TIP3 H2 HT 0.417000 1.00800 0 + 65415 TIP3 13717 TIP3 OH2 OT -0.834000 15.9994 0 + 65416 TIP3 13717 TIP3 H1 HT 0.417000 1.00800 0 + 65417 TIP3 13717 TIP3 H2 HT 0.417000 1.00800 0 + 65418 TIP3 13718 TIP3 OH2 OT -0.834000 15.9994 0 + 65419 TIP3 13718 TIP3 H1 HT 0.417000 1.00800 0 + 65420 TIP3 13718 TIP3 H2 HT 0.417000 1.00800 0 + 65421 TIP3 13719 TIP3 OH2 OT -0.834000 15.9994 0 + 65422 TIP3 13719 TIP3 H1 HT 0.417000 1.00800 0 + 65423 TIP3 13719 TIP3 H2 HT 0.417000 1.00800 0 + 65424 TIP3 13720 TIP3 OH2 OT -0.834000 15.9994 0 + 65425 TIP3 13720 TIP3 H1 HT 0.417000 1.00800 0 + 65426 TIP3 13720 TIP3 H2 HT 0.417000 1.00800 0 + 65427 TIP3 13721 TIP3 OH2 OT -0.834000 15.9994 0 + 65428 TIP3 13721 TIP3 H1 HT 0.417000 1.00800 0 + 65429 TIP3 13721 TIP3 H2 HT 0.417000 1.00800 0 + 65430 TIP3 13722 TIP3 OH2 OT -0.834000 15.9994 0 + 65431 TIP3 13722 TIP3 H1 HT 0.417000 1.00800 0 + 65432 TIP3 13722 TIP3 H2 HT 0.417000 1.00800 0 + 65433 TIP3 13723 TIP3 OH2 OT -0.834000 15.9994 0 + 65434 TIP3 13723 TIP3 H1 HT 0.417000 1.00800 0 + 65435 TIP3 13723 TIP3 H2 HT 0.417000 1.00800 0 + 65436 TIP3 13724 TIP3 OH2 OT -0.834000 15.9994 0 + 65437 TIP3 13724 TIP3 H1 HT 0.417000 1.00800 0 + 65438 TIP3 13724 TIP3 H2 HT 0.417000 1.00800 0 + 65439 TIP3 13725 TIP3 OH2 OT -0.834000 15.9994 0 + 65440 TIP3 13725 TIP3 H1 HT 0.417000 1.00800 0 + 65441 TIP3 13725 TIP3 H2 HT 0.417000 1.00800 0 + 65442 TIP3 13726 TIP3 OH2 OT -0.834000 15.9994 0 + 65443 TIP3 13726 TIP3 H1 HT 0.417000 1.00800 0 + 65444 TIP3 13726 TIP3 H2 HT 0.417000 1.00800 0 + 65445 TIP3 13727 TIP3 OH2 OT -0.834000 15.9994 0 + 65446 TIP3 13727 TIP3 H1 HT 0.417000 1.00800 0 + 65447 TIP3 13727 TIP3 H2 HT 0.417000 1.00800 0 + 65448 TIP3 13728 TIP3 OH2 OT -0.834000 15.9994 0 + 65449 TIP3 13728 TIP3 H1 HT 0.417000 1.00800 0 + 65450 TIP3 13728 TIP3 H2 HT 0.417000 1.00800 0 + 65451 TIP3 13729 TIP3 OH2 OT -0.834000 15.9994 0 + 65452 TIP3 13729 TIP3 H1 HT 0.417000 1.00800 0 + 65453 TIP3 13729 TIP3 H2 HT 0.417000 1.00800 0 + 65454 TIP3 13730 TIP3 OH2 OT -0.834000 15.9994 0 + 65455 TIP3 13730 TIP3 H1 HT 0.417000 1.00800 0 + 65456 TIP3 13730 TIP3 H2 HT 0.417000 1.00800 0 + 65457 TIP3 13731 TIP3 OH2 OT -0.834000 15.9994 0 + 65458 TIP3 13731 TIP3 H1 HT 0.417000 1.00800 0 + 65459 TIP3 13731 TIP3 H2 HT 0.417000 1.00800 0 + 65460 TIP3 13732 TIP3 OH2 OT -0.834000 15.9994 0 + 65461 TIP3 13732 TIP3 H1 HT 0.417000 1.00800 0 + 65462 TIP3 13732 TIP3 H2 HT 0.417000 1.00800 0 + 65463 TIP3 13733 TIP3 OH2 OT -0.834000 15.9994 0 + 65464 TIP3 13733 TIP3 H1 HT 0.417000 1.00800 0 + 65465 TIP3 13733 TIP3 H2 HT 0.417000 1.00800 0 + 65466 TIP3 13734 TIP3 OH2 OT -0.834000 15.9994 0 + 65467 TIP3 13734 TIP3 H1 HT 0.417000 1.00800 0 + 65468 TIP3 13734 TIP3 H2 HT 0.417000 1.00800 0 + 65469 TIP3 13735 TIP3 OH2 OT -0.834000 15.9994 0 + 65470 TIP3 13735 TIP3 H1 HT 0.417000 1.00800 0 + 65471 TIP3 13735 TIP3 H2 HT 0.417000 1.00800 0 + 65472 TIP3 13736 TIP3 OH2 OT -0.834000 15.9994 0 + 65473 TIP3 13736 TIP3 H1 HT 0.417000 1.00800 0 + 65474 TIP3 13736 TIP3 H2 HT 0.417000 1.00800 0 + 65475 TIP3 13737 TIP3 OH2 OT -0.834000 15.9994 0 + 65476 TIP3 13737 TIP3 H1 HT 0.417000 1.00800 0 + 65477 TIP3 13737 TIP3 H2 HT 0.417000 1.00800 0 + 65478 TIP3 13738 TIP3 OH2 OT -0.834000 15.9994 0 + 65479 TIP3 13738 TIP3 H1 HT 0.417000 1.00800 0 + 65480 TIP3 13738 TIP3 H2 HT 0.417000 1.00800 0 + 65481 TIP3 13739 TIP3 OH2 OT -0.834000 15.9994 0 + 65482 TIP3 13739 TIP3 H1 HT 0.417000 1.00800 0 + 65483 TIP3 13739 TIP3 H2 HT 0.417000 1.00800 0 + 65484 TIP3 13740 TIP3 OH2 OT -0.834000 15.9994 0 + 65485 TIP3 13740 TIP3 H1 HT 0.417000 1.00800 0 + 65486 TIP3 13740 TIP3 H2 HT 0.417000 1.00800 0 + 65487 TIP3 13741 TIP3 OH2 OT -0.834000 15.9994 0 + 65488 TIP3 13741 TIP3 H1 HT 0.417000 1.00800 0 + 65489 TIP3 13741 TIP3 H2 HT 0.417000 1.00800 0 + 65490 TIP3 13742 TIP3 OH2 OT -0.834000 15.9994 0 + 65491 TIP3 13742 TIP3 H1 HT 0.417000 1.00800 0 + 65492 TIP3 13742 TIP3 H2 HT 0.417000 1.00800 0 + 65493 TIP3 13743 TIP3 OH2 OT -0.834000 15.9994 0 + 65494 TIP3 13743 TIP3 H1 HT 0.417000 1.00800 0 + 65495 TIP3 13743 TIP3 H2 HT 0.417000 1.00800 0 + 65496 TIP3 13744 TIP3 OH2 OT -0.834000 15.9994 0 + 65497 TIP3 13744 TIP3 H1 HT 0.417000 1.00800 0 + 65498 TIP3 13744 TIP3 H2 HT 0.417000 1.00800 0 + 65499 TIP3 13745 TIP3 OH2 OT -0.834000 15.9994 0 + 65500 TIP3 13745 TIP3 H1 HT 0.417000 1.00800 0 + 65501 TIP3 13745 TIP3 H2 HT 0.417000 1.00800 0 + 65502 TIP3 13746 TIP3 OH2 OT -0.834000 15.9994 0 + 65503 TIP3 13746 TIP3 H1 HT 0.417000 1.00800 0 + 65504 TIP3 13746 TIP3 H2 HT 0.417000 1.00800 0 + 65505 TIP3 13747 TIP3 OH2 OT -0.834000 15.9994 0 + 65506 TIP3 13747 TIP3 H1 HT 0.417000 1.00800 0 + 65507 TIP3 13747 TIP3 H2 HT 0.417000 1.00800 0 + 65508 TIP3 13748 TIP3 OH2 OT -0.834000 15.9994 0 + 65509 TIP3 13748 TIP3 H1 HT 0.417000 1.00800 0 + 65510 TIP3 13748 TIP3 H2 HT 0.417000 1.00800 0 + 65511 TIP3 13749 TIP3 OH2 OT -0.834000 15.9994 0 + 65512 TIP3 13749 TIP3 H1 HT 0.417000 1.00800 0 + 65513 TIP3 13749 TIP3 H2 HT 0.417000 1.00800 0 + 65514 TIP3 13750 TIP3 OH2 OT -0.834000 15.9994 0 + 65515 TIP3 13750 TIP3 H1 HT 0.417000 1.00800 0 + 65516 TIP3 13750 TIP3 H2 HT 0.417000 1.00800 0 + 65517 TIP3 13751 TIP3 OH2 OT -0.834000 15.9994 0 + 65518 TIP3 13751 TIP3 H1 HT 0.417000 1.00800 0 + 65519 TIP3 13751 TIP3 H2 HT 0.417000 1.00800 0 + 65520 TIP3 13752 TIP3 OH2 OT -0.834000 15.9994 0 + 65521 TIP3 13752 TIP3 H1 HT 0.417000 1.00800 0 + 65522 TIP3 13752 TIP3 H2 HT 0.417000 1.00800 0 + 65523 TIP3 13753 TIP3 OH2 OT -0.834000 15.9994 0 + 65524 TIP3 13753 TIP3 H1 HT 0.417000 1.00800 0 + 65525 TIP3 13753 TIP3 H2 HT 0.417000 1.00800 0 + 65526 TIP3 13754 TIP3 OH2 OT -0.834000 15.9994 0 + 65527 TIP3 13754 TIP3 H1 HT 0.417000 1.00800 0 + 65528 TIP3 13754 TIP3 H2 HT 0.417000 1.00800 0 + 65529 TIP3 13755 TIP3 OH2 OT -0.834000 15.9994 0 + 65530 TIP3 13755 TIP3 H1 HT 0.417000 1.00800 0 + 65531 TIP3 13755 TIP3 H2 HT 0.417000 1.00800 0 + 65532 TIP3 13756 TIP3 OH2 OT -0.834000 15.9994 0 + 65533 TIP3 13756 TIP3 H1 HT 0.417000 1.00800 0 + 65534 TIP3 13756 TIP3 H2 HT 0.417000 1.00800 0 + 65535 TIP3 13757 TIP3 OH2 OT -0.834000 15.9994 0 + 65536 TIP3 13757 TIP3 H1 HT 0.417000 1.00800 0 + 65537 TIP3 13757 TIP3 H2 HT 0.417000 1.00800 0 + 65538 TIP3 13758 TIP3 OH2 OT -0.834000 15.9994 0 + 65539 TIP3 13758 TIP3 H1 HT 0.417000 1.00800 0 + 65540 TIP3 13758 TIP3 H2 HT 0.417000 1.00800 0 + 65541 TIP3 13759 TIP3 OH2 OT -0.834000 15.9994 0 + 65542 TIP3 13759 TIP3 H1 HT 0.417000 1.00800 0 + 65543 TIP3 13759 TIP3 H2 HT 0.417000 1.00800 0 + 65544 TIP3 13760 TIP3 OH2 OT -0.834000 15.9994 0 + 65545 TIP3 13760 TIP3 H1 HT 0.417000 1.00800 0 + 65546 TIP3 13760 TIP3 H2 HT 0.417000 1.00800 0 + 65547 TIP3 13761 TIP3 OH2 OT -0.834000 15.9994 0 + 65548 TIP3 13761 TIP3 H1 HT 0.417000 1.00800 0 + 65549 TIP3 13761 TIP3 H2 HT 0.417000 1.00800 0 + 65550 TIP3 13762 TIP3 OH2 OT -0.834000 15.9994 0 + 65551 TIP3 13762 TIP3 H1 HT 0.417000 1.00800 0 + 65552 TIP3 13762 TIP3 H2 HT 0.417000 1.00800 0 + 65553 TIP3 13763 TIP3 OH2 OT -0.834000 15.9994 0 + 65554 TIP3 13763 TIP3 H1 HT 0.417000 1.00800 0 + 65555 TIP3 13763 TIP3 H2 HT 0.417000 1.00800 0 + 65556 TIP3 13764 TIP3 OH2 OT -0.834000 15.9994 0 + 65557 TIP3 13764 TIP3 H1 HT 0.417000 1.00800 0 + 65558 TIP3 13764 TIP3 H2 HT 0.417000 1.00800 0 + 65559 TIP3 13765 TIP3 OH2 OT -0.834000 15.9994 0 + 65560 TIP3 13765 TIP3 H1 HT 0.417000 1.00800 0 + 65561 TIP3 13765 TIP3 H2 HT 0.417000 1.00800 0 + 65562 TIP3 13766 TIP3 OH2 OT -0.834000 15.9994 0 + 65563 TIP3 13766 TIP3 H1 HT 0.417000 1.00800 0 + 65564 TIP3 13766 TIP3 H2 HT 0.417000 1.00800 0 + 65565 TIP3 13767 TIP3 OH2 OT -0.834000 15.9994 0 + 65566 TIP3 13767 TIP3 H1 HT 0.417000 1.00800 0 + 65567 TIP3 13767 TIP3 H2 HT 0.417000 1.00800 0 + 65568 TIP3 13768 TIP3 OH2 OT -0.834000 15.9994 0 + 65569 TIP3 13768 TIP3 H1 HT 0.417000 1.00800 0 + 65570 TIP3 13768 TIP3 H2 HT 0.417000 1.00800 0 + 65571 TIP3 13769 TIP3 OH2 OT -0.834000 15.9994 0 + 65572 TIP3 13769 TIP3 H1 HT 0.417000 1.00800 0 + 65573 TIP3 13769 TIP3 H2 HT 0.417000 1.00800 0 + 65574 TIP3 13770 TIP3 OH2 OT -0.834000 15.9994 0 + 65575 TIP3 13770 TIP3 H1 HT 0.417000 1.00800 0 + 65576 TIP3 13770 TIP3 H2 HT 0.417000 1.00800 0 + 65577 TIP3 13771 TIP3 OH2 OT -0.834000 15.9994 0 + 65578 TIP3 13771 TIP3 H1 HT 0.417000 1.00800 0 + 65579 TIP3 13771 TIP3 H2 HT 0.417000 1.00800 0 + 65580 TIP3 13772 TIP3 OH2 OT -0.834000 15.9994 0 + 65581 TIP3 13772 TIP3 H1 HT 0.417000 1.00800 0 + 65582 TIP3 13772 TIP3 H2 HT 0.417000 1.00800 0 + 65583 TIP3 13773 TIP3 OH2 OT -0.834000 15.9994 0 + 65584 TIP3 13773 TIP3 H1 HT 0.417000 1.00800 0 + 65585 TIP3 13773 TIP3 H2 HT 0.417000 1.00800 0 + 65586 TIP3 13774 TIP3 OH2 OT -0.834000 15.9994 0 + 65587 TIP3 13774 TIP3 H1 HT 0.417000 1.00800 0 + 65588 TIP3 13774 TIP3 H2 HT 0.417000 1.00800 0 + 65589 TIP3 13775 TIP3 OH2 OT -0.834000 15.9994 0 + 65590 TIP3 13775 TIP3 H1 HT 0.417000 1.00800 0 + 65591 TIP3 13775 TIP3 H2 HT 0.417000 1.00800 0 + 65592 TIP3 13776 TIP3 OH2 OT -0.834000 15.9994 0 + 65593 TIP3 13776 TIP3 H1 HT 0.417000 1.00800 0 + 65594 TIP3 13776 TIP3 H2 HT 0.417000 1.00800 0 + 65595 TIP3 13777 TIP3 OH2 OT -0.834000 15.9994 0 + 65596 TIP3 13777 TIP3 H1 HT 0.417000 1.00800 0 + 65597 TIP3 13777 TIP3 H2 HT 0.417000 1.00800 0 + 65598 TIP3 13778 TIP3 OH2 OT -0.834000 15.9994 0 + 65599 TIP3 13778 TIP3 H1 HT 0.417000 1.00800 0 + 65600 TIP3 13778 TIP3 H2 HT 0.417000 1.00800 0 + 65601 TIP3 13779 TIP3 OH2 OT -0.834000 15.9994 0 + 65602 TIP3 13779 TIP3 H1 HT 0.417000 1.00800 0 + 65603 TIP3 13779 TIP3 H2 HT 0.417000 1.00800 0 + 65604 TIP3 13780 TIP3 OH2 OT -0.834000 15.9994 0 + 65605 TIP3 13780 TIP3 H1 HT 0.417000 1.00800 0 + 65606 TIP3 13780 TIP3 H2 HT 0.417000 1.00800 0 + 65607 TIP3 13781 TIP3 OH2 OT -0.834000 15.9994 0 + 65608 TIP3 13781 TIP3 H1 HT 0.417000 1.00800 0 + 65609 TIP3 13781 TIP3 H2 HT 0.417000 1.00800 0 + 65610 TIP3 13782 TIP3 OH2 OT -0.834000 15.9994 0 + 65611 TIP3 13782 TIP3 H1 HT 0.417000 1.00800 0 + 65612 TIP3 13782 TIP3 H2 HT 0.417000 1.00800 0 + 65613 TIP3 13783 TIP3 OH2 OT -0.834000 15.9994 0 + 65614 TIP3 13783 TIP3 H1 HT 0.417000 1.00800 0 + 65615 TIP3 13783 TIP3 H2 HT 0.417000 1.00800 0 + 65616 TIP3 13784 TIP3 OH2 OT -0.834000 15.9994 0 + 65617 TIP3 13784 TIP3 H1 HT 0.417000 1.00800 0 + 65618 TIP3 13784 TIP3 H2 HT 0.417000 1.00800 0 + 65619 TIP3 13785 TIP3 OH2 OT -0.834000 15.9994 0 + 65620 TIP3 13785 TIP3 H1 HT 0.417000 1.00800 0 + 65621 TIP3 13785 TIP3 H2 HT 0.417000 1.00800 0 + 65622 TIP3 13786 TIP3 OH2 OT -0.834000 15.9994 0 + 65623 TIP3 13786 TIP3 H1 HT 0.417000 1.00800 0 + 65624 TIP3 13786 TIP3 H2 HT 0.417000 1.00800 0 + 65625 TIP3 13787 TIP3 OH2 OT -0.834000 15.9994 0 + 65626 TIP3 13787 TIP3 H1 HT 0.417000 1.00800 0 + 65627 TIP3 13787 TIP3 H2 HT 0.417000 1.00800 0 + 65628 TIP3 13788 TIP3 OH2 OT -0.834000 15.9994 0 + 65629 TIP3 13788 TIP3 H1 HT 0.417000 1.00800 0 + 65630 TIP3 13788 TIP3 H2 HT 0.417000 1.00800 0 + 65631 TIP3 13789 TIP3 OH2 OT -0.834000 15.9994 0 + 65632 TIP3 13789 TIP3 H1 HT 0.417000 1.00800 0 + 65633 TIP3 13789 TIP3 H2 HT 0.417000 1.00800 0 + 65634 TIP3 13790 TIP3 OH2 OT -0.834000 15.9994 0 + 65635 TIP3 13790 TIP3 H1 HT 0.417000 1.00800 0 + 65636 TIP3 13790 TIP3 H2 HT 0.417000 1.00800 0 + 65637 TIP3 13791 TIP3 OH2 OT -0.834000 15.9994 0 + 65638 TIP3 13791 TIP3 H1 HT 0.417000 1.00800 0 + 65639 TIP3 13791 TIP3 H2 HT 0.417000 1.00800 0 + 65640 TIP3 13792 TIP3 OH2 OT -0.834000 15.9994 0 + 65641 TIP3 13792 TIP3 H1 HT 0.417000 1.00800 0 + 65642 TIP3 13792 TIP3 H2 HT 0.417000 1.00800 0 + 65643 TIP3 13793 TIP3 OH2 OT -0.834000 15.9994 0 + 65644 TIP3 13793 TIP3 H1 HT 0.417000 1.00800 0 + 65645 TIP3 13793 TIP3 H2 HT 0.417000 1.00800 0 + 65646 TIP3 13794 TIP3 OH2 OT -0.834000 15.9994 0 + 65647 TIP3 13794 TIP3 H1 HT 0.417000 1.00800 0 + 65648 TIP3 13794 TIP3 H2 HT 0.417000 1.00800 0 + 65649 TIP3 13795 TIP3 OH2 OT -0.834000 15.9994 0 + 65650 TIP3 13795 TIP3 H1 HT 0.417000 1.00800 0 + 65651 TIP3 13795 TIP3 H2 HT 0.417000 1.00800 0 + 65652 TIP3 13796 TIP3 OH2 OT -0.834000 15.9994 0 + 65653 TIP3 13796 TIP3 H1 HT 0.417000 1.00800 0 + 65654 TIP3 13796 TIP3 H2 HT 0.417000 1.00800 0 + 65655 TIP3 13797 TIP3 OH2 OT -0.834000 15.9994 0 + 65656 TIP3 13797 TIP3 H1 HT 0.417000 1.00800 0 + 65657 TIP3 13797 TIP3 H2 HT 0.417000 1.00800 0 + 65658 TIP3 13798 TIP3 OH2 OT -0.834000 15.9994 0 + 65659 TIP3 13798 TIP3 H1 HT 0.417000 1.00800 0 + 65660 TIP3 13798 TIP3 H2 HT 0.417000 1.00800 0 + 65661 TIP3 13799 TIP3 OH2 OT -0.834000 15.9994 0 + 65662 TIP3 13799 TIP3 H1 HT 0.417000 1.00800 0 + 65663 TIP3 13799 TIP3 H2 HT 0.417000 1.00800 0 + 65664 TIP3 13800 TIP3 OH2 OT -0.834000 15.9994 0 + 65665 TIP3 13800 TIP3 H1 HT 0.417000 1.00800 0 + 65666 TIP3 13800 TIP3 H2 HT 0.417000 1.00800 0 + 65667 TIP3 13801 TIP3 OH2 OT -0.834000 15.9994 0 + 65668 TIP3 13801 TIP3 H1 HT 0.417000 1.00800 0 + 65669 TIP3 13801 TIP3 H2 HT 0.417000 1.00800 0 + 65670 TIP3 13802 TIP3 OH2 OT -0.834000 15.9994 0 + 65671 TIP3 13802 TIP3 H1 HT 0.417000 1.00800 0 + 65672 TIP3 13802 TIP3 H2 HT 0.417000 1.00800 0 + 65673 TIP3 13803 TIP3 OH2 OT -0.834000 15.9994 0 + 65674 TIP3 13803 TIP3 H1 HT 0.417000 1.00800 0 + 65675 TIP3 13803 TIP3 H2 HT 0.417000 1.00800 0 + 65676 TIP3 13804 TIP3 OH2 OT -0.834000 15.9994 0 + 65677 TIP3 13804 TIP3 H1 HT 0.417000 1.00800 0 + 65678 TIP3 13804 TIP3 H2 HT 0.417000 1.00800 0 + 65679 TIP3 13805 TIP3 OH2 OT -0.834000 15.9994 0 + 65680 TIP3 13805 TIP3 H1 HT 0.417000 1.00800 0 + 65681 TIP3 13805 TIP3 H2 HT 0.417000 1.00800 0 + 65682 TIP3 13806 TIP3 OH2 OT -0.834000 15.9994 0 + 65683 TIP3 13806 TIP3 H1 HT 0.417000 1.00800 0 + 65684 TIP3 13806 TIP3 H2 HT 0.417000 1.00800 0 + 65685 TIP3 13807 TIP3 OH2 OT -0.834000 15.9994 0 + 65686 TIP3 13807 TIP3 H1 HT 0.417000 1.00800 0 + 65687 TIP3 13807 TIP3 H2 HT 0.417000 1.00800 0 + 65688 TIP3 13808 TIP3 OH2 OT -0.834000 15.9994 0 + 65689 TIP3 13808 TIP3 H1 HT 0.417000 1.00800 0 + 65690 TIP3 13808 TIP3 H2 HT 0.417000 1.00800 0 + 65691 TIP3 13809 TIP3 OH2 OT -0.834000 15.9994 0 + 65692 TIP3 13809 TIP3 H1 HT 0.417000 1.00800 0 + 65693 TIP3 13809 TIP3 H2 HT 0.417000 1.00800 0 + 65694 TIP3 13810 TIP3 OH2 OT -0.834000 15.9994 0 + 65695 TIP3 13810 TIP3 H1 HT 0.417000 1.00800 0 + 65696 TIP3 13810 TIP3 H2 HT 0.417000 1.00800 0 + 65697 TIP3 13811 TIP3 OH2 OT -0.834000 15.9994 0 + 65698 TIP3 13811 TIP3 H1 HT 0.417000 1.00800 0 + 65699 TIP3 13811 TIP3 H2 HT 0.417000 1.00800 0 + 65700 TIP3 13812 TIP3 OH2 OT -0.834000 15.9994 0 + 65701 TIP3 13812 TIP3 H1 HT 0.417000 1.00800 0 + 65702 TIP3 13812 TIP3 H2 HT 0.417000 1.00800 0 + 65703 TIP3 13813 TIP3 OH2 OT -0.834000 15.9994 0 + 65704 TIP3 13813 TIP3 H1 HT 0.417000 1.00800 0 + 65705 TIP3 13813 TIP3 H2 HT 0.417000 1.00800 0 + 65706 TIP3 13814 TIP3 OH2 OT -0.834000 15.9994 0 + 65707 TIP3 13814 TIP3 H1 HT 0.417000 1.00800 0 + 65708 TIP3 13814 TIP3 H2 HT 0.417000 1.00800 0 + 65709 TIP3 13815 TIP3 OH2 OT -0.834000 15.9994 0 + 65710 TIP3 13815 TIP3 H1 HT 0.417000 1.00800 0 + 65711 TIP3 13815 TIP3 H2 HT 0.417000 1.00800 0 + 65712 TIP3 13816 TIP3 OH2 OT -0.834000 15.9994 0 + 65713 TIP3 13816 TIP3 H1 HT 0.417000 1.00800 0 + 65714 TIP3 13816 TIP3 H2 HT 0.417000 1.00800 0 + 65715 TIP3 13817 TIP3 OH2 OT -0.834000 15.9994 0 + 65716 TIP3 13817 TIP3 H1 HT 0.417000 1.00800 0 + 65717 TIP3 13817 TIP3 H2 HT 0.417000 1.00800 0 + 65718 TIP3 13818 TIP3 OH2 OT -0.834000 15.9994 0 + 65719 TIP3 13818 TIP3 H1 HT 0.417000 1.00800 0 + 65720 TIP3 13818 TIP3 H2 HT 0.417000 1.00800 0 + 65721 TIP3 13819 TIP3 OH2 OT -0.834000 15.9994 0 + 65722 TIP3 13819 TIP3 H1 HT 0.417000 1.00800 0 + 65723 TIP3 13819 TIP3 H2 HT 0.417000 1.00800 0 + 65724 TIP3 13820 TIP3 OH2 OT -0.834000 15.9994 0 + 65725 TIP3 13820 TIP3 H1 HT 0.417000 1.00800 0 + 65726 TIP3 13820 TIP3 H2 HT 0.417000 1.00800 0 + 65727 TIP3 13821 TIP3 OH2 OT -0.834000 15.9994 0 + 65728 TIP3 13821 TIP3 H1 HT 0.417000 1.00800 0 + 65729 TIP3 13821 TIP3 H2 HT 0.417000 1.00800 0 + 65730 TIP3 13822 TIP3 OH2 OT -0.834000 15.9994 0 + 65731 TIP3 13822 TIP3 H1 HT 0.417000 1.00800 0 + 65732 TIP3 13822 TIP3 H2 HT 0.417000 1.00800 0 + 65733 TIP3 13823 TIP3 OH2 OT -0.834000 15.9994 0 + 65734 TIP3 13823 TIP3 H1 HT 0.417000 1.00800 0 + 65735 TIP3 13823 TIP3 H2 HT 0.417000 1.00800 0 + 65736 TIP3 13824 TIP3 OH2 OT -0.834000 15.9994 0 + 65737 TIP3 13824 TIP3 H1 HT 0.417000 1.00800 0 + 65738 TIP3 13824 TIP3 H2 HT 0.417000 1.00800 0 + 65739 TIP3 13825 TIP3 OH2 OT -0.834000 15.9994 0 + 65740 TIP3 13825 TIP3 H1 HT 0.417000 1.00800 0 + 65741 TIP3 13825 TIP3 H2 HT 0.417000 1.00800 0 + 65742 TIP3 13826 TIP3 OH2 OT -0.834000 15.9994 0 + 65743 TIP3 13826 TIP3 H1 HT 0.417000 1.00800 0 + 65744 TIP3 13826 TIP3 H2 HT 0.417000 1.00800 0 + 65745 TIP3 13827 TIP3 OH2 OT -0.834000 15.9994 0 + 65746 TIP3 13827 TIP3 H1 HT 0.417000 1.00800 0 + 65747 TIP3 13827 TIP3 H2 HT 0.417000 1.00800 0 + 65748 TIP3 13828 TIP3 OH2 OT -0.834000 15.9994 0 + 65749 TIP3 13828 TIP3 H1 HT 0.417000 1.00800 0 + 65750 TIP3 13828 TIP3 H2 HT 0.417000 1.00800 0 + 65751 TIP3 13829 TIP3 OH2 OT -0.834000 15.9994 0 + 65752 TIP3 13829 TIP3 H1 HT 0.417000 1.00800 0 + 65753 TIP3 13829 TIP3 H2 HT 0.417000 1.00800 0 + 65754 TIP3 13830 TIP3 OH2 OT -0.834000 15.9994 0 + 65755 TIP3 13830 TIP3 H1 HT 0.417000 1.00800 0 + 65756 TIP3 13830 TIP3 H2 HT 0.417000 1.00800 0 + 65757 TIP3 13831 TIP3 OH2 OT -0.834000 15.9994 0 + 65758 TIP3 13831 TIP3 H1 HT 0.417000 1.00800 0 + 65759 TIP3 13831 TIP3 H2 HT 0.417000 1.00800 0 + 65760 TIP3 13832 TIP3 OH2 OT -0.834000 15.9994 0 + 65761 TIP3 13832 TIP3 H1 HT 0.417000 1.00800 0 + 65762 TIP3 13832 TIP3 H2 HT 0.417000 1.00800 0 + 65763 TIP3 13833 TIP3 OH2 OT -0.834000 15.9994 0 + 65764 TIP3 13833 TIP3 H1 HT 0.417000 1.00800 0 + 65765 TIP3 13833 TIP3 H2 HT 0.417000 1.00800 0 + 65766 TIP3 13834 TIP3 OH2 OT -0.834000 15.9994 0 + 65767 TIP3 13834 TIP3 H1 HT 0.417000 1.00800 0 + 65768 TIP3 13834 TIP3 H2 HT 0.417000 1.00800 0 + 65769 TIP3 13835 TIP3 OH2 OT -0.834000 15.9994 0 + 65770 TIP3 13835 TIP3 H1 HT 0.417000 1.00800 0 + 65771 TIP3 13835 TIP3 H2 HT 0.417000 1.00800 0 + 65772 TIP3 13836 TIP3 OH2 OT -0.834000 15.9994 0 + 65773 TIP3 13836 TIP3 H1 HT 0.417000 1.00800 0 + 65774 TIP3 13836 TIP3 H2 HT 0.417000 1.00800 0 + 65775 TIP3 13837 TIP3 OH2 OT -0.834000 15.9994 0 + 65776 TIP3 13837 TIP3 H1 HT 0.417000 1.00800 0 + 65777 TIP3 13837 TIP3 H2 HT 0.417000 1.00800 0 + 65778 TIP3 13838 TIP3 OH2 OT -0.834000 15.9994 0 + 65779 TIP3 13838 TIP3 H1 HT 0.417000 1.00800 0 + 65780 TIP3 13838 TIP3 H2 HT 0.417000 1.00800 0 + 65781 TIP3 13839 TIP3 OH2 OT -0.834000 15.9994 0 + 65782 TIP3 13839 TIP3 H1 HT 0.417000 1.00800 0 + 65783 TIP3 13839 TIP3 H2 HT 0.417000 1.00800 0 + 65784 TIP3 13840 TIP3 OH2 OT -0.834000 15.9994 0 + 65785 TIP3 13840 TIP3 H1 HT 0.417000 1.00800 0 + 65786 TIP3 13840 TIP3 H2 HT 0.417000 1.00800 0 + 65787 TIP3 13841 TIP3 OH2 OT -0.834000 15.9994 0 + 65788 TIP3 13841 TIP3 H1 HT 0.417000 1.00800 0 + 65789 TIP3 13841 TIP3 H2 HT 0.417000 1.00800 0 + 65790 TIP3 13842 TIP3 OH2 OT -0.834000 15.9994 0 + 65791 TIP3 13842 TIP3 H1 HT 0.417000 1.00800 0 + 65792 TIP3 13842 TIP3 H2 HT 0.417000 1.00800 0 + 65793 TIP3 13843 TIP3 OH2 OT -0.834000 15.9994 0 + 65794 TIP3 13843 TIP3 H1 HT 0.417000 1.00800 0 + 65795 TIP3 13843 TIP3 H2 HT 0.417000 1.00800 0 + 65796 TIP3 13844 TIP3 OH2 OT -0.834000 15.9994 0 + 65797 TIP3 13844 TIP3 H1 HT 0.417000 1.00800 0 + 65798 TIP3 13844 TIP3 H2 HT 0.417000 1.00800 0 + 65799 TIP3 13845 TIP3 OH2 OT -0.834000 15.9994 0 + 65800 TIP3 13845 TIP3 H1 HT 0.417000 1.00800 0 + 65801 TIP3 13845 TIP3 H2 HT 0.417000 1.00800 0 + 65802 TIP3 13846 TIP3 OH2 OT -0.834000 15.9994 0 + 65803 TIP3 13846 TIP3 H1 HT 0.417000 1.00800 0 + 65804 TIP3 13846 TIP3 H2 HT 0.417000 1.00800 0 + 65805 TIP3 13847 TIP3 OH2 OT -0.834000 15.9994 0 + 65806 TIP3 13847 TIP3 H1 HT 0.417000 1.00800 0 + 65807 TIP3 13847 TIP3 H2 HT 0.417000 1.00800 0 + 65808 TIP3 13848 TIP3 OH2 OT -0.834000 15.9994 0 + 65809 TIP3 13848 TIP3 H1 HT 0.417000 1.00800 0 + 65810 TIP3 13848 TIP3 H2 HT 0.417000 1.00800 0 + 65811 TIP3 13849 TIP3 OH2 OT -0.834000 15.9994 0 + 65812 TIP3 13849 TIP3 H1 HT 0.417000 1.00800 0 + 65813 TIP3 13849 TIP3 H2 HT 0.417000 1.00800 0 + 65814 TIP3 13850 TIP3 OH2 OT -0.834000 15.9994 0 + 65815 TIP3 13850 TIP3 H1 HT 0.417000 1.00800 0 + 65816 TIP3 13850 TIP3 H2 HT 0.417000 1.00800 0 + 65817 TIP3 13851 TIP3 OH2 OT -0.834000 15.9994 0 + 65818 TIP3 13851 TIP3 H1 HT 0.417000 1.00800 0 + 65819 TIP3 13851 TIP3 H2 HT 0.417000 1.00800 0 + 65820 TIP3 13852 TIP3 OH2 OT -0.834000 15.9994 0 + 65821 TIP3 13852 TIP3 H1 HT 0.417000 1.00800 0 + 65822 TIP3 13852 TIP3 H2 HT 0.417000 1.00800 0 + 65823 TIP3 13853 TIP3 OH2 OT -0.834000 15.9994 0 + 65824 TIP3 13853 TIP3 H1 HT 0.417000 1.00800 0 + 65825 TIP3 13853 TIP3 H2 HT 0.417000 1.00800 0 + 65826 TIP3 13854 TIP3 OH2 OT -0.834000 15.9994 0 + 65827 TIP3 13854 TIP3 H1 HT 0.417000 1.00800 0 + 65828 TIP3 13854 TIP3 H2 HT 0.417000 1.00800 0 + 65829 TIP3 13855 TIP3 OH2 OT -0.834000 15.9994 0 + 65830 TIP3 13855 TIP3 H1 HT 0.417000 1.00800 0 + 65831 TIP3 13855 TIP3 H2 HT 0.417000 1.00800 0 + 65832 TIP3 13856 TIP3 OH2 OT -0.834000 15.9994 0 + 65833 TIP3 13856 TIP3 H1 HT 0.417000 1.00800 0 + 65834 TIP3 13856 TIP3 H2 HT 0.417000 1.00800 0 + 65835 TIP3 13857 TIP3 OH2 OT -0.834000 15.9994 0 + 65836 TIP3 13857 TIP3 H1 HT 0.417000 1.00800 0 + 65837 TIP3 13857 TIP3 H2 HT 0.417000 1.00800 0 + 65838 TIP3 13858 TIP3 OH2 OT -0.834000 15.9994 0 + 65839 TIP3 13858 TIP3 H1 HT 0.417000 1.00800 0 + 65840 TIP3 13858 TIP3 H2 HT 0.417000 1.00800 0 + 65841 TIP3 13859 TIP3 OH2 OT -0.834000 15.9994 0 + 65842 TIP3 13859 TIP3 H1 HT 0.417000 1.00800 0 + 65843 TIP3 13859 TIP3 H2 HT 0.417000 1.00800 0 + 65844 TIP3 13860 TIP3 OH2 OT -0.834000 15.9994 0 + 65845 TIP3 13860 TIP3 H1 HT 0.417000 1.00800 0 + 65846 TIP3 13860 TIP3 H2 HT 0.417000 1.00800 0 + 65847 TIP3 13861 TIP3 OH2 OT -0.834000 15.9994 0 + 65848 TIP3 13861 TIP3 H1 HT 0.417000 1.00800 0 + 65849 TIP3 13861 TIP3 H2 HT 0.417000 1.00800 0 + 65850 TIP3 13862 TIP3 OH2 OT -0.834000 15.9994 0 + 65851 TIP3 13862 TIP3 H1 HT 0.417000 1.00800 0 + 65852 TIP3 13862 TIP3 H2 HT 0.417000 1.00800 0 + 65853 TIP3 13863 TIP3 OH2 OT -0.834000 15.9994 0 + 65854 TIP3 13863 TIP3 H1 HT 0.417000 1.00800 0 + 65855 TIP3 13863 TIP3 H2 HT 0.417000 1.00800 0 + 65856 TIP3 13864 TIP3 OH2 OT -0.834000 15.9994 0 + 65857 TIP3 13864 TIP3 H1 HT 0.417000 1.00800 0 + 65858 TIP3 13864 TIP3 H2 HT 0.417000 1.00800 0 + 65859 TIP3 13865 TIP3 OH2 OT -0.834000 15.9994 0 + 65860 TIP3 13865 TIP3 H1 HT 0.417000 1.00800 0 + 65861 TIP3 13865 TIP3 H2 HT 0.417000 1.00800 0 + 65862 TIP3 13866 TIP3 OH2 OT -0.834000 15.9994 0 + 65863 TIP3 13866 TIP3 H1 HT 0.417000 1.00800 0 + 65864 TIP3 13866 TIP3 H2 HT 0.417000 1.00800 0 + 65865 TIP3 13867 TIP3 OH2 OT -0.834000 15.9994 0 + 65866 TIP3 13867 TIP3 H1 HT 0.417000 1.00800 0 + 65867 TIP3 13867 TIP3 H2 HT 0.417000 1.00800 0 + 65868 TIP3 13868 TIP3 OH2 OT -0.834000 15.9994 0 + 65869 TIP3 13868 TIP3 H1 HT 0.417000 1.00800 0 + 65870 TIP3 13868 TIP3 H2 HT 0.417000 1.00800 0 + 65871 TIP3 13869 TIP3 OH2 OT -0.834000 15.9994 0 + 65872 TIP3 13869 TIP3 H1 HT 0.417000 1.00800 0 + 65873 TIP3 13869 TIP3 H2 HT 0.417000 1.00800 0 + 65874 TIP3 13870 TIP3 OH2 OT -0.834000 15.9994 0 + 65875 TIP3 13870 TIP3 H1 HT 0.417000 1.00800 0 + 65876 TIP3 13870 TIP3 H2 HT 0.417000 1.00800 0 + 65877 TIP3 13871 TIP3 OH2 OT -0.834000 15.9994 0 + 65878 TIP3 13871 TIP3 H1 HT 0.417000 1.00800 0 + 65879 TIP3 13871 TIP3 H2 HT 0.417000 1.00800 0 + 65880 TIP3 13872 TIP3 OH2 OT -0.834000 15.9994 0 + 65881 TIP3 13872 TIP3 H1 HT 0.417000 1.00800 0 + 65882 TIP3 13872 TIP3 H2 HT 0.417000 1.00800 0 + 65883 TIP3 13873 TIP3 OH2 OT -0.834000 15.9994 0 + 65884 TIP3 13873 TIP3 H1 HT 0.417000 1.00800 0 + 65885 TIP3 13873 TIP3 H2 HT 0.417000 1.00800 0 + 65886 TIP3 13874 TIP3 OH2 OT -0.834000 15.9994 0 + 65887 TIP3 13874 TIP3 H1 HT 0.417000 1.00800 0 + 65888 TIP3 13874 TIP3 H2 HT 0.417000 1.00800 0 + 65889 TIP3 13875 TIP3 OH2 OT -0.834000 15.9994 0 + 65890 TIP3 13875 TIP3 H1 HT 0.417000 1.00800 0 + 65891 TIP3 13875 TIP3 H2 HT 0.417000 1.00800 0 + 65892 TIP3 13876 TIP3 OH2 OT -0.834000 15.9994 0 + 65893 TIP3 13876 TIP3 H1 HT 0.417000 1.00800 0 + 65894 TIP3 13876 TIP3 H2 HT 0.417000 1.00800 0 + 65895 TIP3 13877 TIP3 OH2 OT -0.834000 15.9994 0 + 65896 TIP3 13877 TIP3 H1 HT 0.417000 1.00800 0 + 65897 TIP3 13877 TIP3 H2 HT 0.417000 1.00800 0 + 65898 TIP3 13878 TIP3 OH2 OT -0.834000 15.9994 0 + 65899 TIP3 13878 TIP3 H1 HT 0.417000 1.00800 0 + 65900 TIP3 13878 TIP3 H2 HT 0.417000 1.00800 0 + 65901 TIP3 13879 TIP3 OH2 OT -0.834000 15.9994 0 + 65902 TIP3 13879 TIP3 H1 HT 0.417000 1.00800 0 + 65903 TIP3 13879 TIP3 H2 HT 0.417000 1.00800 0 + 65904 TIP3 13880 TIP3 OH2 OT -0.834000 15.9994 0 + 65905 TIP3 13880 TIP3 H1 HT 0.417000 1.00800 0 + 65906 TIP3 13880 TIP3 H2 HT 0.417000 1.00800 0 + 65907 TIP3 13881 TIP3 OH2 OT -0.834000 15.9994 0 + 65908 TIP3 13881 TIP3 H1 HT 0.417000 1.00800 0 + 65909 TIP3 13881 TIP3 H2 HT 0.417000 1.00800 0 + 65910 TIP3 13882 TIP3 OH2 OT -0.834000 15.9994 0 + 65911 TIP3 13882 TIP3 H1 HT 0.417000 1.00800 0 + 65912 TIP3 13882 TIP3 H2 HT 0.417000 1.00800 0 + 65913 TIP3 13883 TIP3 OH2 OT -0.834000 15.9994 0 + 65914 TIP3 13883 TIP3 H1 HT 0.417000 1.00800 0 + 65915 TIP3 13883 TIP3 H2 HT 0.417000 1.00800 0 + 65916 TIP3 13884 TIP3 OH2 OT -0.834000 15.9994 0 + 65917 TIP3 13884 TIP3 H1 HT 0.417000 1.00800 0 + 65918 TIP3 13884 TIP3 H2 HT 0.417000 1.00800 0 + 65919 TIP3 13885 TIP3 OH2 OT -0.834000 15.9994 0 + 65920 TIP3 13885 TIP3 H1 HT 0.417000 1.00800 0 + 65921 TIP3 13885 TIP3 H2 HT 0.417000 1.00800 0 + 65922 TIP3 13886 TIP3 OH2 OT -0.834000 15.9994 0 + 65923 TIP3 13886 TIP3 H1 HT 0.417000 1.00800 0 + 65924 TIP3 13886 TIP3 H2 HT 0.417000 1.00800 0 + 65925 TIP3 13887 TIP3 OH2 OT -0.834000 15.9994 0 + 65926 TIP3 13887 TIP3 H1 HT 0.417000 1.00800 0 + 65927 TIP3 13887 TIP3 H2 HT 0.417000 1.00800 0 + 65928 TIP3 13888 TIP3 OH2 OT -0.834000 15.9994 0 + 65929 TIP3 13888 TIP3 H1 HT 0.417000 1.00800 0 + 65930 TIP3 13888 TIP3 H2 HT 0.417000 1.00800 0 + 65931 TIP3 13889 TIP3 OH2 OT -0.834000 15.9994 0 + 65932 TIP3 13889 TIP3 H1 HT 0.417000 1.00800 0 + 65933 TIP3 13889 TIP3 H2 HT 0.417000 1.00800 0 + 65934 TIP3 13890 TIP3 OH2 OT -0.834000 15.9994 0 + 65935 TIP3 13890 TIP3 H1 HT 0.417000 1.00800 0 + 65936 TIP3 13890 TIP3 H2 HT 0.417000 1.00800 0 + 65937 TIP3 13891 TIP3 OH2 OT -0.834000 15.9994 0 + 65938 TIP3 13891 TIP3 H1 HT 0.417000 1.00800 0 + 65939 TIP3 13891 TIP3 H2 HT 0.417000 1.00800 0 + 65940 TIP3 13892 TIP3 OH2 OT -0.834000 15.9994 0 + 65941 TIP3 13892 TIP3 H1 HT 0.417000 1.00800 0 + 65942 TIP3 13892 TIP3 H2 HT 0.417000 1.00800 0 + 65943 TIP3 13893 TIP3 OH2 OT -0.834000 15.9994 0 + 65944 TIP3 13893 TIP3 H1 HT 0.417000 1.00800 0 + 65945 TIP3 13893 TIP3 H2 HT 0.417000 1.00800 0 + 65946 TIP3 13894 TIP3 OH2 OT -0.834000 15.9994 0 + 65947 TIP3 13894 TIP3 H1 HT 0.417000 1.00800 0 + 65948 TIP3 13894 TIP3 H2 HT 0.417000 1.00800 0 + 65949 TIP3 13895 TIP3 OH2 OT -0.834000 15.9994 0 + 65950 TIP3 13895 TIP3 H1 HT 0.417000 1.00800 0 + 65951 TIP3 13895 TIP3 H2 HT 0.417000 1.00800 0 + 65952 TIP3 13896 TIP3 OH2 OT -0.834000 15.9994 0 + 65953 TIP3 13896 TIP3 H1 HT 0.417000 1.00800 0 + 65954 TIP3 13896 TIP3 H2 HT 0.417000 1.00800 0 + 65955 TIP3 13897 TIP3 OH2 OT -0.834000 15.9994 0 + 65956 TIP3 13897 TIP3 H1 HT 0.417000 1.00800 0 + 65957 TIP3 13897 TIP3 H2 HT 0.417000 1.00800 0 + 65958 TIP3 13898 TIP3 OH2 OT -0.834000 15.9994 0 + 65959 TIP3 13898 TIP3 H1 HT 0.417000 1.00800 0 + 65960 TIP3 13898 TIP3 H2 HT 0.417000 1.00800 0 + 65961 TIP3 13899 TIP3 OH2 OT -0.834000 15.9994 0 + 65962 TIP3 13899 TIP3 H1 HT 0.417000 1.00800 0 + 65963 TIP3 13899 TIP3 H2 HT 0.417000 1.00800 0 + 65964 TIP3 13900 TIP3 OH2 OT -0.834000 15.9994 0 + 65965 TIP3 13900 TIP3 H1 HT 0.417000 1.00800 0 + 65966 TIP3 13900 TIP3 H2 HT 0.417000 1.00800 0 + 65967 TIP3 13901 TIP3 OH2 OT -0.834000 15.9994 0 + 65968 TIP3 13901 TIP3 H1 HT 0.417000 1.00800 0 + 65969 TIP3 13901 TIP3 H2 HT 0.417000 1.00800 0 + 65970 TIP3 13902 TIP3 OH2 OT -0.834000 15.9994 0 + 65971 TIP3 13902 TIP3 H1 HT 0.417000 1.00800 0 + 65972 TIP3 13902 TIP3 H2 HT 0.417000 1.00800 0 + 65973 TIP3 13903 TIP3 OH2 OT -0.834000 15.9994 0 + 65974 TIP3 13903 TIP3 H1 HT 0.417000 1.00800 0 + 65975 TIP3 13903 TIP3 H2 HT 0.417000 1.00800 0 + 65976 TIP3 13904 TIP3 OH2 OT -0.834000 15.9994 0 + 65977 TIP3 13904 TIP3 H1 HT 0.417000 1.00800 0 + 65978 TIP3 13904 TIP3 H2 HT 0.417000 1.00800 0 + 65979 TIP3 13905 TIP3 OH2 OT -0.834000 15.9994 0 + 65980 TIP3 13905 TIP3 H1 HT 0.417000 1.00800 0 + 65981 TIP3 13905 TIP3 H2 HT 0.417000 1.00800 0 + 65982 TIP3 13906 TIP3 OH2 OT -0.834000 15.9994 0 + 65983 TIP3 13906 TIP3 H1 HT 0.417000 1.00800 0 + 65984 TIP3 13906 TIP3 H2 HT 0.417000 1.00800 0 + 65985 TIP3 13907 TIP3 OH2 OT -0.834000 15.9994 0 + 65986 TIP3 13907 TIP3 H1 HT 0.417000 1.00800 0 + 65987 TIP3 13907 TIP3 H2 HT 0.417000 1.00800 0 + 65988 TIP3 13908 TIP3 OH2 OT -0.834000 15.9994 0 + 65989 TIP3 13908 TIP3 H1 HT 0.417000 1.00800 0 + 65990 TIP3 13908 TIP3 H2 HT 0.417000 1.00800 0 + 65991 TIP3 13909 TIP3 OH2 OT -0.834000 15.9994 0 + 65992 TIP3 13909 TIP3 H1 HT 0.417000 1.00800 0 + 65993 TIP3 13909 TIP3 H2 HT 0.417000 1.00800 0 + 65994 TIP3 13910 TIP3 OH2 OT -0.834000 15.9994 0 + 65995 TIP3 13910 TIP3 H1 HT 0.417000 1.00800 0 + 65996 TIP3 13910 TIP3 H2 HT 0.417000 1.00800 0 + 65997 TIP3 13911 TIP3 OH2 OT -0.834000 15.9994 0 + 65998 TIP3 13911 TIP3 H1 HT 0.417000 1.00800 0 + 65999 TIP3 13911 TIP3 H2 HT 0.417000 1.00800 0 + 66000 TIP3 13912 TIP3 OH2 OT -0.834000 15.9994 0 + 66001 TIP3 13912 TIP3 H1 HT 0.417000 1.00800 0 + 66002 TIP3 13912 TIP3 H2 HT 0.417000 1.00800 0 + 66003 TIP3 13913 TIP3 OH2 OT -0.834000 15.9994 0 + 66004 TIP3 13913 TIP3 H1 HT 0.417000 1.00800 0 + 66005 TIP3 13913 TIP3 H2 HT 0.417000 1.00800 0 + 66006 TIP3 13914 TIP3 OH2 OT -0.834000 15.9994 0 + 66007 TIP3 13914 TIP3 H1 HT 0.417000 1.00800 0 + 66008 TIP3 13914 TIP3 H2 HT 0.417000 1.00800 0 + 66009 TIP3 13915 TIP3 OH2 OT -0.834000 15.9994 0 + 66010 TIP3 13915 TIP3 H1 HT 0.417000 1.00800 0 + 66011 TIP3 13915 TIP3 H2 HT 0.417000 1.00800 0 + 66012 TIP3 13916 TIP3 OH2 OT -0.834000 15.9994 0 + 66013 TIP3 13916 TIP3 H1 HT 0.417000 1.00800 0 + 66014 TIP3 13916 TIP3 H2 HT 0.417000 1.00800 0 + 66015 TIP3 13917 TIP3 OH2 OT -0.834000 15.9994 0 + 66016 TIP3 13917 TIP3 H1 HT 0.417000 1.00800 0 + 66017 TIP3 13917 TIP3 H2 HT 0.417000 1.00800 0 + 66018 TIP3 13918 TIP3 OH2 OT -0.834000 15.9994 0 + 66019 TIP3 13918 TIP3 H1 HT 0.417000 1.00800 0 + 66020 TIP3 13918 TIP3 H2 HT 0.417000 1.00800 0 + 66021 TIP3 13919 TIP3 OH2 OT -0.834000 15.9994 0 + 66022 TIP3 13919 TIP3 H1 HT 0.417000 1.00800 0 + 66023 TIP3 13919 TIP3 H2 HT 0.417000 1.00800 0 + 66024 TIP3 13920 TIP3 OH2 OT -0.834000 15.9994 0 + 66025 TIP3 13920 TIP3 H1 HT 0.417000 1.00800 0 + 66026 TIP3 13920 TIP3 H2 HT 0.417000 1.00800 0 + 66027 TIP3 13921 TIP3 OH2 OT -0.834000 15.9994 0 + 66028 TIP3 13921 TIP3 H1 HT 0.417000 1.00800 0 + 66029 TIP3 13921 TIP3 H2 HT 0.417000 1.00800 0 + 66030 TIP3 13922 TIP3 OH2 OT -0.834000 15.9994 0 + 66031 TIP3 13922 TIP3 H1 HT 0.417000 1.00800 0 + 66032 TIP3 13922 TIP3 H2 HT 0.417000 1.00800 0 + 66033 TIP3 13923 TIP3 OH2 OT -0.834000 15.9994 0 + 66034 TIP3 13923 TIP3 H1 HT 0.417000 1.00800 0 + 66035 TIP3 13923 TIP3 H2 HT 0.417000 1.00800 0 + 66036 TIP3 13924 TIP3 OH2 OT -0.834000 15.9994 0 + 66037 TIP3 13924 TIP3 H1 HT 0.417000 1.00800 0 + 66038 TIP3 13924 TIP3 H2 HT 0.417000 1.00800 0 + 66039 TIP3 13925 TIP3 OH2 OT -0.834000 15.9994 0 + 66040 TIP3 13925 TIP3 H1 HT 0.417000 1.00800 0 + 66041 TIP3 13925 TIP3 H2 HT 0.417000 1.00800 0 + 66042 TIP3 13926 TIP3 OH2 OT -0.834000 15.9994 0 + 66043 TIP3 13926 TIP3 H1 HT 0.417000 1.00800 0 + 66044 TIP3 13926 TIP3 H2 HT 0.417000 1.00800 0 + 66045 TIP3 13927 TIP3 OH2 OT -0.834000 15.9994 0 + 66046 TIP3 13927 TIP3 H1 HT 0.417000 1.00800 0 + 66047 TIP3 13927 TIP3 H2 HT 0.417000 1.00800 0 + 66048 TIP3 13928 TIP3 OH2 OT -0.834000 15.9994 0 + 66049 TIP3 13928 TIP3 H1 HT 0.417000 1.00800 0 + 66050 TIP3 13928 TIP3 H2 HT 0.417000 1.00800 0 + 66051 TIP3 13929 TIP3 OH2 OT -0.834000 15.9994 0 + 66052 TIP3 13929 TIP3 H1 HT 0.417000 1.00800 0 + 66053 TIP3 13929 TIP3 H2 HT 0.417000 1.00800 0 + 66054 TIP3 13930 TIP3 OH2 OT -0.834000 15.9994 0 + 66055 TIP3 13930 TIP3 H1 HT 0.417000 1.00800 0 + 66056 TIP3 13930 TIP3 H2 HT 0.417000 1.00800 0 + 66057 TIP3 13931 TIP3 OH2 OT -0.834000 15.9994 0 + 66058 TIP3 13931 TIP3 H1 HT 0.417000 1.00800 0 + 66059 TIP3 13931 TIP3 H2 HT 0.417000 1.00800 0 + 66060 TIP3 13932 TIP3 OH2 OT -0.834000 15.9994 0 + 66061 TIP3 13932 TIP3 H1 HT 0.417000 1.00800 0 + 66062 TIP3 13932 TIP3 H2 HT 0.417000 1.00800 0 + 66063 TIP3 13933 TIP3 OH2 OT -0.834000 15.9994 0 + 66064 TIP3 13933 TIP3 H1 HT 0.417000 1.00800 0 + 66065 TIP3 13933 TIP3 H2 HT 0.417000 1.00800 0 + 66066 TIP3 13934 TIP3 OH2 OT -0.834000 15.9994 0 + 66067 TIP3 13934 TIP3 H1 HT 0.417000 1.00800 0 + 66068 TIP3 13934 TIP3 H2 HT 0.417000 1.00800 0 + 66069 TIP3 13935 TIP3 OH2 OT -0.834000 15.9994 0 + 66070 TIP3 13935 TIP3 H1 HT 0.417000 1.00800 0 + 66071 TIP3 13935 TIP3 H2 HT 0.417000 1.00800 0 + 66072 TIP3 13936 TIP3 OH2 OT -0.834000 15.9994 0 + 66073 TIP3 13936 TIP3 H1 HT 0.417000 1.00800 0 + 66074 TIP3 13936 TIP3 H2 HT 0.417000 1.00800 0 + 66075 TIP3 13937 TIP3 OH2 OT -0.834000 15.9994 0 + 66076 TIP3 13937 TIP3 H1 HT 0.417000 1.00800 0 + 66077 TIP3 13937 TIP3 H2 HT 0.417000 1.00800 0 + 66078 TIP3 13938 TIP3 OH2 OT -0.834000 15.9994 0 + 66079 TIP3 13938 TIP3 H1 HT 0.417000 1.00800 0 + 66080 TIP3 13938 TIP3 H2 HT 0.417000 1.00800 0 + 66081 TIP3 13939 TIP3 OH2 OT -0.834000 15.9994 0 + 66082 TIP3 13939 TIP3 H1 HT 0.417000 1.00800 0 + 66083 TIP3 13939 TIP3 H2 HT 0.417000 1.00800 0 + 66084 TIP3 13940 TIP3 OH2 OT -0.834000 15.9994 0 + 66085 TIP3 13940 TIP3 H1 HT 0.417000 1.00800 0 + 66086 TIP3 13940 TIP3 H2 HT 0.417000 1.00800 0 + 66087 TIP3 13941 TIP3 OH2 OT -0.834000 15.9994 0 + 66088 TIP3 13941 TIP3 H1 HT 0.417000 1.00800 0 + 66089 TIP3 13941 TIP3 H2 HT 0.417000 1.00800 0 + 66090 TIP3 13942 TIP3 OH2 OT -0.834000 15.9994 0 + 66091 TIP3 13942 TIP3 H1 HT 0.417000 1.00800 0 + 66092 TIP3 13942 TIP3 H2 HT 0.417000 1.00800 0 + 66093 TIP3 13943 TIP3 OH2 OT -0.834000 15.9994 0 + 66094 TIP3 13943 TIP3 H1 HT 0.417000 1.00800 0 + 66095 TIP3 13943 TIP3 H2 HT 0.417000 1.00800 0 + 66096 TIP3 13944 TIP3 OH2 OT -0.834000 15.9994 0 + 66097 TIP3 13944 TIP3 H1 HT 0.417000 1.00800 0 + 66098 TIP3 13944 TIP3 H2 HT 0.417000 1.00800 0 + 66099 TIP3 13945 TIP3 OH2 OT -0.834000 15.9994 0 + 66100 TIP3 13945 TIP3 H1 HT 0.417000 1.00800 0 + 66101 TIP3 13945 TIP3 H2 HT 0.417000 1.00800 0 + 66102 TIP3 13946 TIP3 OH2 OT -0.834000 15.9994 0 + 66103 TIP3 13946 TIP3 H1 HT 0.417000 1.00800 0 + 66104 TIP3 13946 TIP3 H2 HT 0.417000 1.00800 0 + 66105 TIP3 13947 TIP3 OH2 OT -0.834000 15.9994 0 + 66106 TIP3 13947 TIP3 H1 HT 0.417000 1.00800 0 + 66107 TIP3 13947 TIP3 H2 HT 0.417000 1.00800 0 + 66108 TIP3 13948 TIP3 OH2 OT -0.834000 15.9994 0 + 66109 TIP3 13948 TIP3 H1 HT 0.417000 1.00800 0 + 66110 TIP3 13948 TIP3 H2 HT 0.417000 1.00800 0 + 66111 TIP3 13949 TIP3 OH2 OT -0.834000 15.9994 0 + 66112 TIP3 13949 TIP3 H1 HT 0.417000 1.00800 0 + 66113 TIP3 13949 TIP3 H2 HT 0.417000 1.00800 0 + 66114 TIP3 13950 TIP3 OH2 OT -0.834000 15.9994 0 + 66115 TIP3 13950 TIP3 H1 HT 0.417000 1.00800 0 + 66116 TIP3 13950 TIP3 H2 HT 0.417000 1.00800 0 + 66117 TIP3 13951 TIP3 OH2 OT -0.834000 15.9994 0 + 66118 TIP3 13951 TIP3 H1 HT 0.417000 1.00800 0 + 66119 TIP3 13951 TIP3 H2 HT 0.417000 1.00800 0 + 66120 TIP3 13952 TIP3 OH2 OT -0.834000 15.9994 0 + 66121 TIP3 13952 TIP3 H1 HT 0.417000 1.00800 0 + 66122 TIP3 13952 TIP3 H2 HT 0.417000 1.00800 0 + 66123 TIP3 13953 TIP3 OH2 OT -0.834000 15.9994 0 + 66124 TIP3 13953 TIP3 H1 HT 0.417000 1.00800 0 + 66125 TIP3 13953 TIP3 H2 HT 0.417000 1.00800 0 + 66126 TIP3 13954 TIP3 OH2 OT -0.834000 15.9994 0 + 66127 TIP3 13954 TIP3 H1 HT 0.417000 1.00800 0 + 66128 TIP3 13954 TIP3 H2 HT 0.417000 1.00800 0 + 66129 TIP3 13955 TIP3 OH2 OT -0.834000 15.9994 0 + 66130 TIP3 13955 TIP3 H1 HT 0.417000 1.00800 0 + 66131 TIP3 13955 TIP3 H2 HT 0.417000 1.00800 0 + 66132 TIP3 13956 TIP3 OH2 OT -0.834000 15.9994 0 + 66133 TIP3 13956 TIP3 H1 HT 0.417000 1.00800 0 + 66134 TIP3 13956 TIP3 H2 HT 0.417000 1.00800 0 + 66135 TIP3 13957 TIP3 OH2 OT -0.834000 15.9994 0 + 66136 TIP3 13957 TIP3 H1 HT 0.417000 1.00800 0 + 66137 TIP3 13957 TIP3 H2 HT 0.417000 1.00800 0 + 66138 TIP3 13958 TIP3 OH2 OT -0.834000 15.9994 0 + 66139 TIP3 13958 TIP3 H1 HT 0.417000 1.00800 0 + 66140 TIP3 13958 TIP3 H2 HT 0.417000 1.00800 0 + 66141 TIP3 13959 TIP3 OH2 OT -0.834000 15.9994 0 + 66142 TIP3 13959 TIP3 H1 HT 0.417000 1.00800 0 + 66143 TIP3 13959 TIP3 H2 HT 0.417000 1.00800 0 + 66144 TIP3 13960 TIP3 OH2 OT -0.834000 15.9994 0 + 66145 TIP3 13960 TIP3 H1 HT 0.417000 1.00800 0 + 66146 TIP3 13960 TIP3 H2 HT 0.417000 1.00800 0 + 66147 TIP3 13961 TIP3 OH2 OT -0.834000 15.9994 0 + 66148 TIP3 13961 TIP3 H1 HT 0.417000 1.00800 0 + 66149 TIP3 13961 TIP3 H2 HT 0.417000 1.00800 0 + 66150 TIP3 13962 TIP3 OH2 OT -0.834000 15.9994 0 + 66151 TIP3 13962 TIP3 H1 HT 0.417000 1.00800 0 + 66152 TIP3 13962 TIP3 H2 HT 0.417000 1.00800 0 + 66153 TIP3 13963 TIP3 OH2 OT -0.834000 15.9994 0 + 66154 TIP3 13963 TIP3 H1 HT 0.417000 1.00800 0 + 66155 TIP3 13963 TIP3 H2 HT 0.417000 1.00800 0 + 66156 TIP3 13964 TIP3 OH2 OT -0.834000 15.9994 0 + 66157 TIP3 13964 TIP3 H1 HT 0.417000 1.00800 0 + 66158 TIP3 13964 TIP3 H2 HT 0.417000 1.00800 0 + 66159 TIP3 13965 TIP3 OH2 OT -0.834000 15.9994 0 + 66160 TIP3 13965 TIP3 H1 HT 0.417000 1.00800 0 + 66161 TIP3 13965 TIP3 H2 HT 0.417000 1.00800 0 + 66162 TIP3 13966 TIP3 OH2 OT -0.834000 15.9994 0 + 66163 TIP3 13966 TIP3 H1 HT 0.417000 1.00800 0 + 66164 TIP3 13966 TIP3 H2 HT 0.417000 1.00800 0 + 66165 TIP3 13967 TIP3 OH2 OT -0.834000 15.9994 0 + 66166 TIP3 13967 TIP3 H1 HT 0.417000 1.00800 0 + 66167 TIP3 13967 TIP3 H2 HT 0.417000 1.00800 0 + 66168 TIP3 13968 TIP3 OH2 OT -0.834000 15.9994 0 + 66169 TIP3 13968 TIP3 H1 HT 0.417000 1.00800 0 + 66170 TIP3 13968 TIP3 H2 HT 0.417000 1.00800 0 + 66171 TIP3 13969 TIP3 OH2 OT -0.834000 15.9994 0 + 66172 TIP3 13969 TIP3 H1 HT 0.417000 1.00800 0 + 66173 TIP3 13969 TIP3 H2 HT 0.417000 1.00800 0 + 66174 TIP3 13970 TIP3 OH2 OT -0.834000 15.9994 0 + 66175 TIP3 13970 TIP3 H1 HT 0.417000 1.00800 0 + 66176 TIP3 13970 TIP3 H2 HT 0.417000 1.00800 0 + 66177 TIP3 13971 TIP3 OH2 OT -0.834000 15.9994 0 + 66178 TIP3 13971 TIP3 H1 HT 0.417000 1.00800 0 + 66179 TIP3 13971 TIP3 H2 HT 0.417000 1.00800 0 + 66180 TIP3 13972 TIP3 OH2 OT -0.834000 15.9994 0 + 66181 TIP3 13972 TIP3 H1 HT 0.417000 1.00800 0 + 66182 TIP3 13972 TIP3 H2 HT 0.417000 1.00800 0 + 66183 TIP3 13973 TIP3 OH2 OT -0.834000 15.9994 0 + 66184 TIP3 13973 TIP3 H1 HT 0.417000 1.00800 0 + 66185 TIP3 13973 TIP3 H2 HT 0.417000 1.00800 0 + 66186 TIP3 13974 TIP3 OH2 OT -0.834000 15.9994 0 + 66187 TIP3 13974 TIP3 H1 HT 0.417000 1.00800 0 + 66188 TIP3 13974 TIP3 H2 HT 0.417000 1.00800 0 + 66189 TIP3 13975 TIP3 OH2 OT -0.834000 15.9994 0 + 66190 TIP3 13975 TIP3 H1 HT 0.417000 1.00800 0 + 66191 TIP3 13975 TIP3 H2 HT 0.417000 1.00800 0 + 66192 TIP3 13976 TIP3 OH2 OT -0.834000 15.9994 0 + 66193 TIP3 13976 TIP3 H1 HT 0.417000 1.00800 0 + 66194 TIP3 13976 TIP3 H2 HT 0.417000 1.00800 0 + 66195 TIP3 13977 TIP3 OH2 OT -0.834000 15.9994 0 + 66196 TIP3 13977 TIP3 H1 HT 0.417000 1.00800 0 + 66197 TIP3 13977 TIP3 H2 HT 0.417000 1.00800 0 + 66198 TIP3 13978 TIP3 OH2 OT -0.834000 15.9994 0 + 66199 TIP3 13978 TIP3 H1 HT 0.417000 1.00800 0 + 66200 TIP3 13978 TIP3 H2 HT 0.417000 1.00800 0 + 66201 TIP3 13979 TIP3 OH2 OT -0.834000 15.9994 0 + 66202 TIP3 13979 TIP3 H1 HT 0.417000 1.00800 0 + 66203 TIP3 13979 TIP3 H2 HT 0.417000 1.00800 0 + 66204 TIP3 13980 TIP3 OH2 OT -0.834000 15.9994 0 + 66205 TIP3 13980 TIP3 H1 HT 0.417000 1.00800 0 + 66206 TIP3 13980 TIP3 H2 HT 0.417000 1.00800 0 + 66207 TIP3 13981 TIP3 OH2 OT -0.834000 15.9994 0 + 66208 TIP3 13981 TIP3 H1 HT 0.417000 1.00800 0 + 66209 TIP3 13981 TIP3 H2 HT 0.417000 1.00800 0 + 66210 TIP3 13982 TIP3 OH2 OT -0.834000 15.9994 0 + 66211 TIP3 13982 TIP3 H1 HT 0.417000 1.00800 0 + 66212 TIP3 13982 TIP3 H2 HT 0.417000 1.00800 0 + 66213 TIP3 13983 TIP3 OH2 OT -0.834000 15.9994 0 + 66214 TIP3 13983 TIP3 H1 HT 0.417000 1.00800 0 + 66215 TIP3 13983 TIP3 H2 HT 0.417000 1.00800 0 + 66216 TIP3 13984 TIP3 OH2 OT -0.834000 15.9994 0 + 66217 TIP3 13984 TIP3 H1 HT 0.417000 1.00800 0 + 66218 TIP3 13984 TIP3 H2 HT 0.417000 1.00800 0 + 66219 TIP3 13985 TIP3 OH2 OT -0.834000 15.9994 0 + 66220 TIP3 13985 TIP3 H1 HT 0.417000 1.00800 0 + 66221 TIP3 13985 TIP3 H2 HT 0.417000 1.00800 0 + 66222 TIP3 13986 TIP3 OH2 OT -0.834000 15.9994 0 + 66223 TIP3 13986 TIP3 H1 HT 0.417000 1.00800 0 + 66224 TIP3 13986 TIP3 H2 HT 0.417000 1.00800 0 + 66225 TIP3 13987 TIP3 OH2 OT -0.834000 15.9994 0 + 66226 TIP3 13987 TIP3 H1 HT 0.417000 1.00800 0 + 66227 TIP3 13987 TIP3 H2 HT 0.417000 1.00800 0 + 66228 TIP3 13988 TIP3 OH2 OT -0.834000 15.9994 0 + 66229 TIP3 13988 TIP3 H1 HT 0.417000 1.00800 0 + 66230 TIP3 13988 TIP3 H2 HT 0.417000 1.00800 0 + 66231 TIP3 13989 TIP3 OH2 OT -0.834000 15.9994 0 + 66232 TIP3 13989 TIP3 H1 HT 0.417000 1.00800 0 + 66233 TIP3 13989 TIP3 H2 HT 0.417000 1.00800 0 + 66234 TIP3 13990 TIP3 OH2 OT -0.834000 15.9994 0 + 66235 TIP3 13990 TIP3 H1 HT 0.417000 1.00800 0 + 66236 TIP3 13990 TIP3 H2 HT 0.417000 1.00800 0 + 66237 TIP3 13991 TIP3 OH2 OT -0.834000 15.9994 0 + 66238 TIP3 13991 TIP3 H1 HT 0.417000 1.00800 0 + 66239 TIP3 13991 TIP3 H2 HT 0.417000 1.00800 0 + 66240 TIP3 13992 TIP3 OH2 OT 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0.417000 1.00800 0 + 66261 TIP3 13999 TIP3 OH2 OT -0.834000 15.9994 0 + 66262 TIP3 13999 TIP3 H1 HT 0.417000 1.00800 0 + 66263 TIP3 13999 TIP3 H2 HT 0.417000 1.00800 0 + 66264 TIP3 14000 TIP3 OH2 OT -0.834000 15.9994 0 + 66265 TIP3 14000 TIP3 H1 HT 0.417000 1.00800 0 + 66266 TIP3 14000 TIP3 H2 HT 0.417000 1.00800 0 + 66267 TIP3 14001 TIP3 OH2 OT -0.834000 15.9994 0 + 66268 TIP3 14001 TIP3 H1 HT 0.417000 1.00800 0 + 66269 TIP3 14001 TIP3 H2 HT 0.417000 1.00800 0 + 66270 TIP3 14002 TIP3 OH2 OT -0.834000 15.9994 0 + 66271 TIP3 14002 TIP3 H1 HT 0.417000 1.00800 0 + 66272 TIP3 14002 TIP3 H2 HT 0.417000 1.00800 0 + 66273 TIP3 14003 TIP3 OH2 OT -0.834000 15.9994 0 + 66274 TIP3 14003 TIP3 H1 HT 0.417000 1.00800 0 + 66275 TIP3 14003 TIP3 H2 HT 0.417000 1.00800 0 + 66276 TIP3 14004 TIP3 OH2 OT -0.834000 15.9994 0 + 66277 TIP3 14004 TIP3 H1 HT 0.417000 1.00800 0 + 66278 TIP3 14004 TIP3 H2 HT 0.417000 1.00800 0 + 66279 TIP3 14005 TIP3 OH2 OT -0.834000 15.9994 0 + 66280 TIP3 14005 TIP3 H1 HT 0.417000 1.00800 0 + 66281 TIP3 14005 TIP3 H2 HT 0.417000 1.00800 0 + 66282 TIP3 14006 TIP3 OH2 OT -0.834000 15.9994 0 + 66283 TIP3 14006 TIP3 H1 HT 0.417000 1.00800 0 + 66284 TIP3 14006 TIP3 H2 HT 0.417000 1.00800 0 + 66285 TIP3 14007 TIP3 OH2 OT -0.834000 15.9994 0 + 66286 TIP3 14007 TIP3 H1 HT 0.417000 1.00800 0 + 66287 TIP3 14007 TIP3 H2 HT 0.417000 1.00800 0 + 66288 TIP3 14008 TIP3 OH2 OT -0.834000 15.9994 0 + 66289 TIP3 14008 TIP3 H1 HT 0.417000 1.00800 0 + 66290 TIP3 14008 TIP3 H2 HT 0.417000 1.00800 0 + 66291 TIP3 14009 TIP3 OH2 OT -0.834000 15.9994 0 + 66292 TIP3 14009 TIP3 H1 HT 0.417000 1.00800 0 + 66293 TIP3 14009 TIP3 H2 HT 0.417000 1.00800 0 + 66294 TIP3 14010 TIP3 OH2 OT -0.834000 15.9994 0 + 66295 TIP3 14010 TIP3 H1 HT 0.417000 1.00800 0 + 66296 TIP3 14010 TIP3 H2 HT 0.417000 1.00800 0 + 66297 TIP3 14011 TIP3 OH2 OT -0.834000 15.9994 0 + 66298 TIP3 14011 TIP3 H1 HT 0.417000 1.00800 0 + 66299 TIP3 14011 TIP3 H2 HT 0.417000 1.00800 0 + 66300 TIP3 14012 TIP3 OH2 OT -0.834000 15.9994 0 + 66301 TIP3 14012 TIP3 H1 HT 0.417000 1.00800 0 + 66302 TIP3 14012 TIP3 H2 HT 0.417000 1.00800 0 + 66303 TIP3 14013 TIP3 OH2 OT -0.834000 15.9994 0 + 66304 TIP3 14013 TIP3 H1 HT 0.417000 1.00800 0 + 66305 TIP3 14013 TIP3 H2 HT 0.417000 1.00800 0 + 66306 TIP3 14014 TIP3 OH2 OT -0.834000 15.9994 0 + 66307 TIP3 14014 TIP3 H1 HT 0.417000 1.00800 0 + 66308 TIP3 14014 TIP3 H2 HT 0.417000 1.00800 0 + 66309 TIP3 14015 TIP3 OH2 OT -0.834000 15.9994 0 + 66310 TIP3 14015 TIP3 H1 HT 0.417000 1.00800 0 + 66311 TIP3 14015 TIP3 H2 HT 0.417000 1.00800 0 + 66312 TIP3 14016 TIP3 OH2 OT -0.834000 15.9994 0 + 66313 TIP3 14016 TIP3 H1 HT 0.417000 1.00800 0 + 66314 TIP3 14016 TIP3 H2 HT 0.417000 1.00800 0 + 66315 TIP3 14017 TIP3 OH2 OT -0.834000 15.9994 0 + 66316 TIP3 14017 TIP3 H1 HT 0.417000 1.00800 0 + 66317 TIP3 14017 TIP3 H2 HT 0.417000 1.00800 0 + 66318 TIP3 14018 TIP3 OH2 OT -0.834000 15.9994 0 + 66319 TIP3 14018 TIP3 H1 HT 0.417000 1.00800 0 + 66320 TIP3 14018 TIP3 H2 HT 0.417000 1.00800 0 + 66321 TIP3 14019 TIP3 OH2 OT -0.834000 15.9994 0 + 66322 TIP3 14019 TIP3 H1 HT 0.417000 1.00800 0 + 66323 TIP3 14019 TIP3 H2 HT 0.417000 1.00800 0 + 66324 TIP3 14020 TIP3 OH2 OT -0.834000 15.9994 0 + 66325 TIP3 14020 TIP3 H1 HT 0.417000 1.00800 0 + 66326 TIP3 14020 TIP3 H2 HT 0.417000 1.00800 0 + 66327 TIP3 14021 TIP3 OH2 OT -0.834000 15.9994 0 + 66328 TIP3 14021 TIP3 H1 HT 0.417000 1.00800 0 + 66329 TIP3 14021 TIP3 H2 HT 0.417000 1.00800 0 + 66330 TIP3 14022 TIP3 OH2 OT -0.834000 15.9994 0 + 66331 TIP3 14022 TIP3 H1 HT 0.417000 1.00800 0 + 66332 TIP3 14022 TIP3 H2 HT 0.417000 1.00800 0 + 66333 TIP3 14023 TIP3 OH2 OT -0.834000 15.9994 0 + 66334 TIP3 14023 TIP3 H1 HT 0.417000 1.00800 0 + 66335 TIP3 14023 TIP3 H2 HT 0.417000 1.00800 0 + 66336 TIP3 14024 TIP3 OH2 OT -0.834000 15.9994 0 + 66337 TIP3 14024 TIP3 H1 HT 0.417000 1.00800 0 + 66338 TIP3 14024 TIP3 H2 HT 0.417000 1.00800 0 + 66339 TIP3 14025 TIP3 OH2 OT -0.834000 15.9994 0 + 66340 TIP3 14025 TIP3 H1 HT 0.417000 1.00800 0 + 66341 TIP3 14025 TIP3 H2 HT 0.417000 1.00800 0 + 66342 TIP3 14026 TIP3 OH2 OT -0.834000 15.9994 0 + 66343 TIP3 14026 TIP3 H1 HT 0.417000 1.00800 0 + 66344 TIP3 14026 TIP3 H2 HT 0.417000 1.00800 0 + 66345 TIP3 14027 TIP3 OH2 OT -0.834000 15.9994 0 + 66346 TIP3 14027 TIP3 H1 HT 0.417000 1.00800 0 + 66347 TIP3 14027 TIP3 H2 HT 0.417000 1.00800 0 + 66348 TIP3 14028 TIP3 OH2 OT -0.834000 15.9994 0 + 66349 TIP3 14028 TIP3 H1 HT 0.417000 1.00800 0 + 66350 TIP3 14028 TIP3 H2 HT 0.417000 1.00800 0 + 66351 TIP3 14029 TIP3 OH2 OT -0.834000 15.9994 0 + 66352 TIP3 14029 TIP3 H1 HT 0.417000 1.00800 0 + 66353 TIP3 14029 TIP3 H2 HT 0.417000 1.00800 0 + 66354 TIP3 14030 TIP3 OH2 OT -0.834000 15.9994 0 + 66355 TIP3 14030 TIP3 H1 HT 0.417000 1.00800 0 + 66356 TIP3 14030 TIP3 H2 HT 0.417000 1.00800 0 + 66357 TIP3 14031 TIP3 OH2 OT -0.834000 15.9994 0 + 66358 TIP3 14031 TIP3 H1 HT 0.417000 1.00800 0 + 66359 TIP3 14031 TIP3 H2 HT 0.417000 1.00800 0 + 66360 TIP3 14032 TIP3 OH2 OT -0.834000 15.9994 0 + 66361 TIP3 14032 TIP3 H1 HT 0.417000 1.00800 0 + 66362 TIP3 14032 TIP3 H2 HT 0.417000 1.00800 0 + 66363 TIP3 14033 TIP3 OH2 OT -0.834000 15.9994 0 + 66364 TIP3 14033 TIP3 H1 HT 0.417000 1.00800 0 + 66365 TIP3 14033 TIP3 H2 HT 0.417000 1.00800 0 + 66366 TIP3 14034 TIP3 OH2 OT -0.834000 15.9994 0 + 66367 TIP3 14034 TIP3 H1 HT 0.417000 1.00800 0 + 66368 TIP3 14034 TIP3 H2 HT 0.417000 1.00800 0 + 66369 TIP3 14035 TIP3 OH2 OT -0.834000 15.9994 0 + 66370 TIP3 14035 TIP3 H1 HT 0.417000 1.00800 0 + 66371 TIP3 14035 TIP3 H2 HT 0.417000 1.00800 0 + 66372 TIP3 14036 TIP3 OH2 OT -0.834000 15.9994 0 + 66373 TIP3 14036 TIP3 H1 HT 0.417000 1.00800 0 + 66374 TIP3 14036 TIP3 H2 HT 0.417000 1.00800 0 + 66375 TIP3 14037 TIP3 OH2 OT -0.834000 15.9994 0 + 66376 TIP3 14037 TIP3 H1 HT 0.417000 1.00800 0 + 66377 TIP3 14037 TIP3 H2 HT 0.417000 1.00800 0 + 66378 TIP3 14038 TIP3 OH2 OT -0.834000 15.9994 0 + 66379 TIP3 14038 TIP3 H1 HT 0.417000 1.00800 0 + 66380 TIP3 14038 TIP3 H2 HT 0.417000 1.00800 0 + 66381 TIP3 14039 TIP3 OH2 OT -0.834000 15.9994 0 + 66382 TIP3 14039 TIP3 H1 HT 0.417000 1.00800 0 + 66383 TIP3 14039 TIP3 H2 HT 0.417000 1.00800 0 + 66384 TIP3 14040 TIP3 OH2 OT -0.834000 15.9994 0 + 66385 TIP3 14040 TIP3 H1 HT 0.417000 1.00800 0 + 66386 TIP3 14040 TIP3 H2 HT 0.417000 1.00800 0 + 66387 TIP3 14041 TIP3 OH2 OT -0.834000 15.9994 0 + 66388 TIP3 14041 TIP3 H1 HT 0.417000 1.00800 0 + 66389 TIP3 14041 TIP3 H2 HT 0.417000 1.00800 0 + 66390 TIP3 14042 TIP3 OH2 OT -0.834000 15.9994 0 + 66391 TIP3 14042 TIP3 H1 HT 0.417000 1.00800 0 + 66392 TIP3 14042 TIP3 H2 HT 0.417000 1.00800 0 + 66393 TIP3 14043 TIP3 OH2 OT -0.834000 15.9994 0 + 66394 TIP3 14043 TIP3 H1 HT 0.417000 1.00800 0 + 66395 TIP3 14043 TIP3 H2 HT 0.417000 1.00800 0 + 66396 TIP3 14044 TIP3 OH2 OT -0.834000 15.9994 0 + 66397 TIP3 14044 TIP3 H1 HT 0.417000 1.00800 0 + 66398 TIP3 14044 TIP3 H2 HT 0.417000 1.00800 0 + 66399 TIP3 14045 TIP3 OH2 OT -0.834000 15.9994 0 + 66400 TIP3 14045 TIP3 H1 HT 0.417000 1.00800 0 + 66401 TIP3 14045 TIP3 H2 HT 0.417000 1.00800 0 + 66402 TIP3 14046 TIP3 OH2 OT -0.834000 15.9994 0 + 66403 TIP3 14046 TIP3 H1 HT 0.417000 1.00800 0 + 66404 TIP3 14046 TIP3 H2 HT 0.417000 1.00800 0 + 66405 TIP3 14047 TIP3 OH2 OT -0.834000 15.9994 0 + 66406 TIP3 14047 TIP3 H1 HT 0.417000 1.00800 0 + 66407 TIP3 14047 TIP3 H2 HT 0.417000 1.00800 0 + 66408 TIP3 14048 TIP3 OH2 OT -0.834000 15.9994 0 + 66409 TIP3 14048 TIP3 H1 HT 0.417000 1.00800 0 + 66410 TIP3 14048 TIP3 H2 HT 0.417000 1.00800 0 + 66411 TIP3 14049 TIP3 OH2 OT -0.834000 15.9994 0 + 66412 TIP3 14049 TIP3 H1 HT 0.417000 1.00800 0 + 66413 TIP3 14049 TIP3 H2 HT 0.417000 1.00800 0 + 66414 TIP3 14050 TIP3 OH2 OT -0.834000 15.9994 0 + 66415 TIP3 14050 TIP3 H1 HT 0.417000 1.00800 0 + 66416 TIP3 14050 TIP3 H2 HT 0.417000 1.00800 0 + 66417 TIP3 14051 TIP3 OH2 OT -0.834000 15.9994 0 + 66418 TIP3 14051 TIP3 H1 HT 0.417000 1.00800 0 + 66419 TIP3 14051 TIP3 H2 HT 0.417000 1.00800 0 + 66420 TIP3 14052 TIP3 OH2 OT -0.834000 15.9994 0 + 66421 TIP3 14052 TIP3 H1 HT 0.417000 1.00800 0 + 66422 TIP3 14052 TIP3 H2 HT 0.417000 1.00800 0 + 66423 TIP3 14053 TIP3 OH2 OT -0.834000 15.9994 0 + 66424 TIP3 14053 TIP3 H1 HT 0.417000 1.00800 0 + 66425 TIP3 14053 TIP3 H2 HT 0.417000 1.00800 0 + 66426 TIP3 14054 TIP3 OH2 OT -0.834000 15.9994 0 + 66427 TIP3 14054 TIP3 H1 HT 0.417000 1.00800 0 + 66428 TIP3 14054 TIP3 H2 HT 0.417000 1.00800 0 + 66429 TIP3 14055 TIP3 OH2 OT -0.834000 15.9994 0 + 66430 TIP3 14055 TIP3 H1 HT 0.417000 1.00800 0 + 66431 TIP3 14055 TIP3 H2 HT 0.417000 1.00800 0 + 66432 TIP3 14056 TIP3 OH2 OT -0.834000 15.9994 0 + 66433 TIP3 14056 TIP3 H1 HT 0.417000 1.00800 0 + 66434 TIP3 14056 TIP3 H2 HT 0.417000 1.00800 0 + 66435 TIP3 14057 TIP3 OH2 OT -0.834000 15.9994 0 + 66436 TIP3 14057 TIP3 H1 HT 0.417000 1.00800 0 + 66437 TIP3 14057 TIP3 H2 HT 0.417000 1.00800 0 + 66438 TIP3 14058 TIP3 OH2 OT -0.834000 15.9994 0 + 66439 TIP3 14058 TIP3 H1 HT 0.417000 1.00800 0 + 66440 TIP3 14058 TIP3 H2 HT 0.417000 1.00800 0 + 66441 TIP3 14059 TIP3 OH2 OT -0.834000 15.9994 0 + 66442 TIP3 14059 TIP3 H1 HT 0.417000 1.00800 0 + 66443 TIP3 14059 TIP3 H2 HT 0.417000 1.00800 0 + 66444 TIP3 14060 TIP3 OH2 OT -0.834000 15.9994 0 + 66445 TIP3 14060 TIP3 H1 HT 0.417000 1.00800 0 + 66446 TIP3 14060 TIP3 H2 HT 0.417000 1.00800 0 + 66447 TIP3 14061 TIP3 OH2 OT -0.834000 15.9994 0 + 66448 TIP3 14061 TIP3 H1 HT 0.417000 1.00800 0 + 66449 TIP3 14061 TIP3 H2 HT 0.417000 1.00800 0 + 66450 TIP3 14062 TIP3 OH2 OT -0.834000 15.9994 0 + 66451 TIP3 14062 TIP3 H1 HT 0.417000 1.00800 0 + 66452 TIP3 14062 TIP3 H2 HT 0.417000 1.00800 0 + 66453 TIP3 14063 TIP3 OH2 OT -0.834000 15.9994 0 + 66454 TIP3 14063 TIP3 H1 HT 0.417000 1.00800 0 + 66455 TIP3 14063 TIP3 H2 HT 0.417000 1.00800 0 + 66456 TIP3 14064 TIP3 OH2 OT -0.834000 15.9994 0 + 66457 TIP3 14064 TIP3 H1 HT 0.417000 1.00800 0 + 66458 TIP3 14064 TIP3 H2 HT 0.417000 1.00800 0 + 66459 TIP3 14065 TIP3 OH2 OT -0.834000 15.9994 0 + 66460 TIP3 14065 TIP3 H1 HT 0.417000 1.00800 0 + 66461 TIP3 14065 TIP3 H2 HT 0.417000 1.00800 0 + 66462 TIP3 14066 TIP3 OH2 OT -0.834000 15.9994 0 + 66463 TIP3 14066 TIP3 H1 HT 0.417000 1.00800 0 + 66464 TIP3 14066 TIP3 H2 HT 0.417000 1.00800 0 + 66465 TIP3 14067 TIP3 OH2 OT -0.834000 15.9994 0 + 66466 TIP3 14067 TIP3 H1 HT 0.417000 1.00800 0 + 66467 TIP3 14067 TIP3 H2 HT 0.417000 1.00800 0 + 66468 TIP3 14068 TIP3 OH2 OT -0.834000 15.9994 0 + 66469 TIP3 14068 TIP3 H1 HT 0.417000 1.00800 0 + 66470 TIP3 14068 TIP3 H2 HT 0.417000 1.00800 0 + 66471 TIP3 14069 TIP3 OH2 OT -0.834000 15.9994 0 + 66472 TIP3 14069 TIP3 H1 HT 0.417000 1.00800 0 + 66473 TIP3 14069 TIP3 H2 HT 0.417000 1.00800 0 + 66474 TIP3 14070 TIP3 OH2 OT -0.834000 15.9994 0 + 66475 TIP3 14070 TIP3 H1 HT 0.417000 1.00800 0 + 66476 TIP3 14070 TIP3 H2 HT 0.417000 1.00800 0 + 66477 TIP3 14071 TIP3 OH2 OT -0.834000 15.9994 0 + 66478 TIP3 14071 TIP3 H1 HT 0.417000 1.00800 0 + 66479 TIP3 14071 TIP3 H2 HT 0.417000 1.00800 0 + 66480 TIP3 14072 TIP3 OH2 OT -0.834000 15.9994 0 + 66481 TIP3 14072 TIP3 H1 HT 0.417000 1.00800 0 + 66482 TIP3 14072 TIP3 H2 HT 0.417000 1.00800 0 + 66483 TIP3 14073 TIP3 OH2 OT -0.834000 15.9994 0 + 66484 TIP3 14073 TIP3 H1 HT 0.417000 1.00800 0 + 66485 TIP3 14073 TIP3 H2 HT 0.417000 1.00800 0 + 66486 TIP3 14074 TIP3 OH2 OT -0.834000 15.9994 0 + 66487 TIP3 14074 TIP3 H1 HT 0.417000 1.00800 0 + 66488 TIP3 14074 TIP3 H2 HT 0.417000 1.00800 0 + 66489 TIP3 14075 TIP3 OH2 OT -0.834000 15.9994 0 + 66490 TIP3 14075 TIP3 H1 HT 0.417000 1.00800 0 + 66491 TIP3 14075 TIP3 H2 HT 0.417000 1.00800 0 + 66492 TIP3 14076 TIP3 OH2 OT -0.834000 15.9994 0 + 66493 TIP3 14076 TIP3 H1 HT 0.417000 1.00800 0 + 66494 TIP3 14076 TIP3 H2 HT 0.417000 1.00800 0 + 66495 TIP3 14077 TIP3 OH2 OT -0.834000 15.9994 0 + 66496 TIP3 14077 TIP3 H1 HT 0.417000 1.00800 0 + 66497 TIP3 14077 TIP3 H2 HT 0.417000 1.00800 0 + 66498 TIP3 14078 TIP3 OH2 OT -0.834000 15.9994 0 + 66499 TIP3 14078 TIP3 H1 HT 0.417000 1.00800 0 + 66500 TIP3 14078 TIP3 H2 HT 0.417000 1.00800 0 + 66501 TIP3 14079 TIP3 OH2 OT -0.834000 15.9994 0 + 66502 TIP3 14079 TIP3 H1 HT 0.417000 1.00800 0 + 66503 TIP3 14079 TIP3 H2 HT 0.417000 1.00800 0 + 66504 TIP3 14080 TIP3 OH2 OT -0.834000 15.9994 0 + 66505 TIP3 14080 TIP3 H1 HT 0.417000 1.00800 0 + 66506 TIP3 14080 TIP3 H2 HT 0.417000 1.00800 0 + 66507 TIP3 14081 TIP3 OH2 OT -0.834000 15.9994 0 + 66508 TIP3 14081 TIP3 H1 HT 0.417000 1.00800 0 + 66509 TIP3 14081 TIP3 H2 HT 0.417000 1.00800 0 + 66510 TIP3 14082 TIP3 OH2 OT -0.834000 15.9994 0 + 66511 TIP3 14082 TIP3 H1 HT 0.417000 1.00800 0 + 66512 TIP3 14082 TIP3 H2 HT 0.417000 1.00800 0 + 66513 TIP3 14083 TIP3 OH2 OT -0.834000 15.9994 0 + 66514 TIP3 14083 TIP3 H1 HT 0.417000 1.00800 0 + 66515 TIP3 14083 TIP3 H2 HT 0.417000 1.00800 0 + 66516 TIP3 14084 TIP3 OH2 OT -0.834000 15.9994 0 + 66517 TIP3 14084 TIP3 H1 HT 0.417000 1.00800 0 + 66518 TIP3 14084 TIP3 H2 HT 0.417000 1.00800 0 + 66519 TIP3 14085 TIP3 OH2 OT -0.834000 15.9994 0 + 66520 TIP3 14085 TIP3 H1 HT 0.417000 1.00800 0 + 66521 TIP3 14085 TIP3 H2 HT 0.417000 1.00800 0 + 66522 TIP3 14086 TIP3 OH2 OT -0.834000 15.9994 0 + 66523 TIP3 14086 TIP3 H1 HT 0.417000 1.00800 0 + 66524 TIP3 14086 TIP3 H2 HT 0.417000 1.00800 0 + 66525 TIP3 14087 TIP3 OH2 OT -0.834000 15.9994 0 + 66526 TIP3 14087 TIP3 H1 HT 0.417000 1.00800 0 + 66527 TIP3 14087 TIP3 H2 HT 0.417000 1.00800 0 + 66528 TIP3 14088 TIP3 OH2 OT -0.834000 15.9994 0 + 66529 TIP3 14088 TIP3 H1 HT 0.417000 1.00800 0 + 66530 TIP3 14088 TIP3 H2 HT 0.417000 1.00800 0 + 66531 TIP3 14089 TIP3 OH2 OT -0.834000 15.9994 0 + 66532 TIP3 14089 TIP3 H1 HT 0.417000 1.00800 0 + 66533 TIP3 14089 TIP3 H2 HT 0.417000 1.00800 0 + 66534 TIP3 14090 TIP3 OH2 OT -0.834000 15.9994 0 + 66535 TIP3 14090 TIP3 H1 HT 0.417000 1.00800 0 + 66536 TIP3 14090 TIP3 H2 HT 0.417000 1.00800 0 + 66537 TIP3 14091 TIP3 OH2 OT -0.834000 15.9994 0 + 66538 TIP3 14091 TIP3 H1 HT 0.417000 1.00800 0 + 66539 TIP3 14091 TIP3 H2 HT 0.417000 1.00800 0 + 66540 TIP3 14092 TIP3 OH2 OT -0.834000 15.9994 0 + 66541 TIP3 14092 TIP3 H1 HT 0.417000 1.00800 0 + 66542 TIP3 14092 TIP3 H2 HT 0.417000 1.00800 0 + 66543 TIP3 14093 TIP3 OH2 OT -0.834000 15.9994 0 + 66544 TIP3 14093 TIP3 H1 HT 0.417000 1.00800 0 + 66545 TIP3 14093 TIP3 H2 HT 0.417000 1.00800 0 + 66546 TIP3 14094 TIP3 OH2 OT -0.834000 15.9994 0 + 66547 TIP3 14094 TIP3 H1 HT 0.417000 1.00800 0 + 66548 TIP3 14094 TIP3 H2 HT 0.417000 1.00800 0 + 66549 TIP3 14095 TIP3 OH2 OT -0.834000 15.9994 0 + 66550 TIP3 14095 TIP3 H1 HT 0.417000 1.00800 0 + 66551 TIP3 14095 TIP3 H2 HT 0.417000 1.00800 0 + 66552 TIP3 14096 TIP3 OH2 OT -0.834000 15.9994 0 + 66553 TIP3 14096 TIP3 H1 HT 0.417000 1.00800 0 + 66554 TIP3 14096 TIP3 H2 HT 0.417000 1.00800 0 + 66555 TIP3 14097 TIP3 OH2 OT -0.834000 15.9994 0 + 66556 TIP3 14097 TIP3 H1 HT 0.417000 1.00800 0 + 66557 TIP3 14097 TIP3 H2 HT 0.417000 1.00800 0 + 66558 TIP3 14098 TIP3 OH2 OT -0.834000 15.9994 0 + 66559 TIP3 14098 TIP3 H1 HT 0.417000 1.00800 0 + 66560 TIP3 14098 TIP3 H2 HT 0.417000 1.00800 0 + 66561 TIP3 14099 TIP3 OH2 OT -0.834000 15.9994 0 + 66562 TIP3 14099 TIP3 H1 HT 0.417000 1.00800 0 + 66563 TIP3 14099 TIP3 H2 HT 0.417000 1.00800 0 + 66564 TIP3 14100 TIP3 OH2 OT -0.834000 15.9994 0 + 66565 TIP3 14100 TIP3 H1 HT 0.417000 1.00800 0 + 66566 TIP3 14100 TIP3 H2 HT 0.417000 1.00800 0 + 66567 TIP3 14101 TIP3 OH2 OT -0.834000 15.9994 0 + 66568 TIP3 14101 TIP3 H1 HT 0.417000 1.00800 0 + 66569 TIP3 14101 TIP3 H2 HT 0.417000 1.00800 0 + 66570 TIP3 14102 TIP3 OH2 OT -0.834000 15.9994 0 + 66571 TIP3 14102 TIP3 H1 HT 0.417000 1.00800 0 + 66572 TIP3 14102 TIP3 H2 HT 0.417000 1.00800 0 + 66573 TIP3 14103 TIP3 OH2 OT -0.834000 15.9994 0 + 66574 TIP3 14103 TIP3 H1 HT 0.417000 1.00800 0 + 66575 TIP3 14103 TIP3 H2 HT 0.417000 1.00800 0 + 66576 TIP3 14104 TIP3 OH2 OT -0.834000 15.9994 0 + 66577 TIP3 14104 TIP3 H1 HT 0.417000 1.00800 0 + 66578 TIP3 14104 TIP3 H2 HT 0.417000 1.00800 0 + 66579 TIP3 14105 TIP3 OH2 OT -0.834000 15.9994 0 + 66580 TIP3 14105 TIP3 H1 HT 0.417000 1.00800 0 + 66581 TIP3 14105 TIP3 H2 HT 0.417000 1.00800 0 + 66582 TIP3 14106 TIP3 OH2 OT -0.834000 15.9994 0 + 66583 TIP3 14106 TIP3 H1 HT 0.417000 1.00800 0 + 66584 TIP3 14106 TIP3 H2 HT 0.417000 1.00800 0 + 66585 TIP3 14107 TIP3 OH2 OT -0.834000 15.9994 0 + 66586 TIP3 14107 TIP3 H1 HT 0.417000 1.00800 0 + 66587 TIP3 14107 TIP3 H2 HT 0.417000 1.00800 0 + 66588 TIP3 14108 TIP3 OH2 OT -0.834000 15.9994 0 + 66589 TIP3 14108 TIP3 H1 HT 0.417000 1.00800 0 + 66590 TIP3 14108 TIP3 H2 HT 0.417000 1.00800 0 + 66591 TIP3 14109 TIP3 OH2 OT -0.834000 15.9994 0 + 66592 TIP3 14109 TIP3 H1 HT 0.417000 1.00800 0 + 66593 TIP3 14109 TIP3 H2 HT 0.417000 1.00800 0 + 66594 TIP3 14110 TIP3 OH2 OT -0.834000 15.9994 0 + 66595 TIP3 14110 TIP3 H1 HT 0.417000 1.00800 0 + 66596 TIP3 14110 TIP3 H2 HT 0.417000 1.00800 0 + 66597 TIP3 14111 TIP3 OH2 OT -0.834000 15.9994 0 + 66598 TIP3 14111 TIP3 H1 HT 0.417000 1.00800 0 + 66599 TIP3 14111 TIP3 H2 HT 0.417000 1.00800 0 + 66600 TIP3 14112 TIP3 OH2 OT -0.834000 15.9994 0 + 66601 TIP3 14112 TIP3 H1 HT 0.417000 1.00800 0 + 66602 TIP3 14112 TIP3 H2 HT 0.417000 1.00800 0 + 66603 TIP3 14113 TIP3 OH2 OT -0.834000 15.9994 0 + 66604 TIP3 14113 TIP3 H1 HT 0.417000 1.00800 0 + 66605 TIP3 14113 TIP3 H2 HT 0.417000 1.00800 0 + 66606 TIP3 14114 TIP3 OH2 OT -0.834000 15.9994 0 + 66607 TIP3 14114 TIP3 H1 HT 0.417000 1.00800 0 + 66608 TIP3 14114 TIP3 H2 HT 0.417000 1.00800 0 + 66609 TIP3 14115 TIP3 OH2 OT -0.834000 15.9994 0 + 66610 TIP3 14115 TIP3 H1 HT 0.417000 1.00800 0 + 66611 TIP3 14115 TIP3 H2 HT 0.417000 1.00800 0 + 66612 TIP3 14116 TIP3 OH2 OT -0.834000 15.9994 0 + 66613 TIP3 14116 TIP3 H1 HT 0.417000 1.00800 0 + 66614 TIP3 14116 TIP3 H2 HT 0.417000 1.00800 0 + 66615 TIP3 14117 TIP3 OH2 OT -0.834000 15.9994 0 + 66616 TIP3 14117 TIP3 H1 HT 0.417000 1.00800 0 + 66617 TIP3 14117 TIP3 H2 HT 0.417000 1.00800 0 + 66618 TIP3 14118 TIP3 OH2 OT -0.834000 15.9994 0 + 66619 TIP3 14118 TIP3 H1 HT 0.417000 1.00800 0 + 66620 TIP3 14118 TIP3 H2 HT 0.417000 1.00800 0 + 66621 TIP3 14119 TIP3 OH2 OT -0.834000 15.9994 0 + 66622 TIP3 14119 TIP3 H1 HT 0.417000 1.00800 0 + 66623 TIP3 14119 TIP3 H2 HT 0.417000 1.00800 0 + 66624 TIP3 14120 TIP3 OH2 OT -0.834000 15.9994 0 + 66625 TIP3 14120 TIP3 H1 HT 0.417000 1.00800 0 + 66626 TIP3 14120 TIP3 H2 HT 0.417000 1.00800 0 + 66627 TIP3 14121 TIP3 OH2 OT -0.834000 15.9994 0 + 66628 TIP3 14121 TIP3 H1 HT 0.417000 1.00800 0 + 66629 TIP3 14121 TIP3 H2 HT 0.417000 1.00800 0 + 66630 TIP3 14122 TIP3 OH2 OT -0.834000 15.9994 0 + 66631 TIP3 14122 TIP3 H1 HT 0.417000 1.00800 0 + 66632 TIP3 14122 TIP3 H2 HT 0.417000 1.00800 0 + 66633 TIP3 14123 TIP3 OH2 OT -0.834000 15.9994 0 + 66634 TIP3 14123 TIP3 H1 HT 0.417000 1.00800 0 + 66635 TIP3 14123 TIP3 H2 HT 0.417000 1.00800 0 + 66636 TIP3 14124 TIP3 OH2 OT -0.834000 15.9994 0 + 66637 TIP3 14124 TIP3 H1 HT 0.417000 1.00800 0 + 66638 TIP3 14124 TIP3 H2 HT 0.417000 1.00800 0 + 66639 TIP3 14125 TIP3 OH2 OT -0.834000 15.9994 0 + 66640 TIP3 14125 TIP3 H1 HT 0.417000 1.00800 0 + 66641 TIP3 14125 TIP3 H2 HT 0.417000 1.00800 0 + 66642 TIP3 14126 TIP3 OH2 OT -0.834000 15.9994 0 + 66643 TIP3 14126 TIP3 H1 HT 0.417000 1.00800 0 + 66644 TIP3 14126 TIP3 H2 HT 0.417000 1.00800 0 + 66645 TIP3 14127 TIP3 OH2 OT -0.834000 15.9994 0 + 66646 TIP3 14127 TIP3 H1 HT 0.417000 1.00800 0 + 66647 TIP3 14127 TIP3 H2 HT 0.417000 1.00800 0 + 66648 TIP3 14128 TIP3 OH2 OT -0.834000 15.9994 0 + 66649 TIP3 14128 TIP3 H1 HT 0.417000 1.00800 0 + 66650 TIP3 14128 TIP3 H2 HT 0.417000 1.00800 0 + 66651 TIP3 14129 TIP3 OH2 OT -0.834000 15.9994 0 + 66652 TIP3 14129 TIP3 H1 HT 0.417000 1.00800 0 + 66653 TIP3 14129 TIP3 H2 HT 0.417000 1.00800 0 + 66654 TIP3 14130 TIP3 OH2 OT -0.834000 15.9994 0 + 66655 TIP3 14130 TIP3 H1 HT 0.417000 1.00800 0 + 66656 TIP3 14130 TIP3 H2 HT 0.417000 1.00800 0 + 66657 TIP3 14131 TIP3 OH2 OT -0.834000 15.9994 0 + 66658 TIP3 14131 TIP3 H1 HT 0.417000 1.00800 0 + 66659 TIP3 14131 TIP3 H2 HT 0.417000 1.00800 0 + 66660 TIP3 14132 TIP3 OH2 OT -0.834000 15.9994 0 + 66661 TIP3 14132 TIP3 H1 HT 0.417000 1.00800 0 + 66662 TIP3 14132 TIP3 H2 HT 0.417000 1.00800 0 + 66663 TIP3 14133 TIP3 OH2 OT -0.834000 15.9994 0 + 66664 TIP3 14133 TIP3 H1 HT 0.417000 1.00800 0 + 66665 TIP3 14133 TIP3 H2 HT 0.417000 1.00800 0 + 66666 TIP3 14134 TIP3 OH2 OT -0.834000 15.9994 0 + 66667 TIP3 14134 TIP3 H1 HT 0.417000 1.00800 0 + 66668 TIP3 14134 TIP3 H2 HT 0.417000 1.00800 0 + 66669 TIP3 14135 TIP3 OH2 OT -0.834000 15.9994 0 + 66670 TIP3 14135 TIP3 H1 HT 0.417000 1.00800 0 + 66671 TIP3 14135 TIP3 H2 HT 0.417000 1.00800 0 + 66672 TIP3 14136 TIP3 OH2 OT -0.834000 15.9994 0 + 66673 TIP3 14136 TIP3 H1 HT 0.417000 1.00800 0 + 66674 TIP3 14136 TIP3 H2 HT 0.417000 1.00800 0 + 66675 TIP3 14137 TIP3 OH2 OT -0.834000 15.9994 0 + 66676 TIP3 14137 TIP3 H1 HT 0.417000 1.00800 0 + 66677 TIP3 14137 TIP3 H2 HT 0.417000 1.00800 0 + 66678 TIP3 14138 TIP3 OH2 OT -0.834000 15.9994 0 + 66679 TIP3 14138 TIP3 H1 HT 0.417000 1.00800 0 + 66680 TIP3 14138 TIP3 H2 HT 0.417000 1.00800 0 + 66681 TIP3 14139 TIP3 OH2 OT -0.834000 15.9994 0 + 66682 TIP3 14139 TIP3 H1 HT 0.417000 1.00800 0 + 66683 TIP3 14139 TIP3 H2 HT 0.417000 1.00800 0 + 66684 TIP3 14140 TIP3 OH2 OT -0.834000 15.9994 0 + 66685 TIP3 14140 TIP3 H1 HT 0.417000 1.00800 0 + 66686 TIP3 14140 TIP3 H2 HT 0.417000 1.00800 0 + 66687 TIP3 14141 TIP3 OH2 OT -0.834000 15.9994 0 + 66688 TIP3 14141 TIP3 H1 HT 0.417000 1.00800 0 + 66689 TIP3 14141 TIP3 H2 HT 0.417000 1.00800 0 + 66690 TIP3 14142 TIP3 OH2 OT -0.834000 15.9994 0 + 66691 TIP3 14142 TIP3 H1 HT 0.417000 1.00800 0 + 66692 TIP3 14142 TIP3 H2 HT 0.417000 1.00800 0 + 66693 TIP3 14143 TIP3 OH2 OT -0.834000 15.9994 0 + 66694 TIP3 14143 TIP3 H1 HT 0.417000 1.00800 0 + 66695 TIP3 14143 TIP3 H2 HT 0.417000 1.00800 0 + 66696 TIP3 14144 TIP3 OH2 OT -0.834000 15.9994 0 + 66697 TIP3 14144 TIP3 H1 HT 0.417000 1.00800 0 + 66698 TIP3 14144 TIP3 H2 HT 0.417000 1.00800 0 + 66699 TIP3 14145 TIP3 OH2 OT -0.834000 15.9994 0 + 66700 TIP3 14145 TIP3 H1 HT 0.417000 1.00800 0 + 66701 TIP3 14145 TIP3 H2 HT 0.417000 1.00800 0 + 66702 TIP3 14146 TIP3 OH2 OT -0.834000 15.9994 0 + 66703 TIP3 14146 TIP3 H1 HT 0.417000 1.00800 0 + 66704 TIP3 14146 TIP3 H2 HT 0.417000 1.00800 0 + 66705 TIP3 14147 TIP3 OH2 OT -0.834000 15.9994 0 + 66706 TIP3 14147 TIP3 H1 HT 0.417000 1.00800 0 + 66707 TIP3 14147 TIP3 H2 HT 0.417000 1.00800 0 + 66708 TIP3 14148 TIP3 OH2 OT -0.834000 15.9994 0 + 66709 TIP3 14148 TIP3 H1 HT 0.417000 1.00800 0 + 66710 TIP3 14148 TIP3 H2 HT 0.417000 1.00800 0 + 66711 TIP3 14149 TIP3 OH2 OT -0.834000 15.9994 0 + 66712 TIP3 14149 TIP3 H1 HT 0.417000 1.00800 0 + 66713 TIP3 14149 TIP3 H2 HT 0.417000 1.00800 0 + 66714 TIP3 14150 TIP3 OH2 OT -0.834000 15.9994 0 + 66715 TIP3 14150 TIP3 H1 HT 0.417000 1.00800 0 + 66716 TIP3 14150 TIP3 H2 HT 0.417000 1.00800 0 + 66717 TIP3 14151 TIP3 OH2 OT -0.834000 15.9994 0 + 66718 TIP3 14151 TIP3 H1 HT 0.417000 1.00800 0 + 66719 TIP3 14151 TIP3 H2 HT 0.417000 1.00800 0 + 66720 TIP3 14152 TIP3 OH2 OT -0.834000 15.9994 0 + 66721 TIP3 14152 TIP3 H1 HT 0.417000 1.00800 0 + 66722 TIP3 14152 TIP3 H2 HT 0.417000 1.00800 0 + 66723 TIP3 14153 TIP3 OH2 OT -0.834000 15.9994 0 + 66724 TIP3 14153 TIP3 H1 HT 0.417000 1.00800 0 + 66725 TIP3 14153 TIP3 H2 HT 0.417000 1.00800 0 + 66726 TIP3 14154 TIP3 OH2 OT -0.834000 15.9994 0 + 66727 TIP3 14154 TIP3 H1 HT 0.417000 1.00800 0 + 66728 TIP3 14154 TIP3 H2 HT 0.417000 1.00800 0 + 66729 TIP3 14155 TIP3 OH2 OT -0.834000 15.9994 0 + 66730 TIP3 14155 TIP3 H1 HT 0.417000 1.00800 0 + 66731 TIP3 14155 TIP3 H2 HT 0.417000 1.00800 0 + 66732 TIP3 14156 TIP3 OH2 OT -0.834000 15.9994 0 + 66733 TIP3 14156 TIP3 H1 HT 0.417000 1.00800 0 + 66734 TIP3 14156 TIP3 H2 HT 0.417000 1.00800 0 + 66735 TIP3 14157 TIP3 OH2 OT -0.834000 15.9994 0 + 66736 TIP3 14157 TIP3 H1 HT 0.417000 1.00800 0 + 66737 TIP3 14157 TIP3 H2 HT 0.417000 1.00800 0 + 66738 TIP3 14158 TIP3 OH2 OT -0.834000 15.9994 0 + 66739 TIP3 14158 TIP3 H1 HT 0.417000 1.00800 0 + 66740 TIP3 14158 TIP3 H2 HT 0.417000 1.00800 0 + 66741 TIP3 14159 TIP3 OH2 OT -0.834000 15.9994 0 + 66742 TIP3 14159 TIP3 H1 HT 0.417000 1.00800 0 + 66743 TIP3 14159 TIP3 H2 HT 0.417000 1.00800 0 + 66744 TIP3 14160 TIP3 OH2 OT -0.834000 15.9994 0 + 66745 TIP3 14160 TIP3 H1 HT 0.417000 1.00800 0 + 66746 TIP3 14160 TIP3 H2 HT 0.417000 1.00800 0 + 66747 TIP3 14161 TIP3 OH2 OT -0.834000 15.9994 0 + 66748 TIP3 14161 TIP3 H1 HT 0.417000 1.00800 0 + 66749 TIP3 14161 TIP3 H2 HT 0.417000 1.00800 0 + 66750 TIP3 14162 TIP3 OH2 OT -0.834000 15.9994 0 + 66751 TIP3 14162 TIP3 H1 HT 0.417000 1.00800 0 + 66752 TIP3 14162 TIP3 H2 HT 0.417000 1.00800 0 + 66753 TIP3 14163 TIP3 OH2 OT -0.834000 15.9994 0 + 66754 TIP3 14163 TIP3 H1 HT 0.417000 1.00800 0 + 66755 TIP3 14163 TIP3 H2 HT 0.417000 1.00800 0 + 66756 TIP3 14164 TIP3 OH2 OT -0.834000 15.9994 0 + 66757 TIP3 14164 TIP3 H1 HT 0.417000 1.00800 0 + 66758 TIP3 14164 TIP3 H2 HT 0.417000 1.00800 0 + 66759 TIP3 14165 TIP3 OH2 OT -0.834000 15.9994 0 + 66760 TIP3 14165 TIP3 H1 HT 0.417000 1.00800 0 + 66761 TIP3 14165 TIP3 H2 HT 0.417000 1.00800 0 + 66762 TIP3 14166 TIP3 OH2 OT -0.834000 15.9994 0 + 66763 TIP3 14166 TIP3 H1 HT 0.417000 1.00800 0 + 66764 TIP3 14166 TIP3 H2 HT 0.417000 1.00800 0 + 66765 TIP3 14167 TIP3 OH2 OT -0.834000 15.9994 0 + 66766 TIP3 14167 TIP3 H1 HT 0.417000 1.00800 0 + 66767 TIP3 14167 TIP3 H2 HT 0.417000 1.00800 0 + 66768 TIP3 14168 TIP3 OH2 OT -0.834000 15.9994 0 + 66769 TIP3 14168 TIP3 H1 HT 0.417000 1.00800 0 + 66770 TIP3 14168 TIP3 H2 HT 0.417000 1.00800 0 + 66771 TIP3 14169 TIP3 OH2 OT -0.834000 15.9994 0 + 66772 TIP3 14169 TIP3 H1 HT 0.417000 1.00800 0 + 66773 TIP3 14169 TIP3 H2 HT 0.417000 1.00800 0 + 66774 TIP3 14170 TIP3 OH2 OT -0.834000 15.9994 0 + 66775 TIP3 14170 TIP3 H1 HT 0.417000 1.00800 0 + 66776 TIP3 14170 TIP3 H2 HT 0.417000 1.00800 0 + 66777 TIP3 14171 TIP3 OH2 OT -0.834000 15.9994 0 + 66778 TIP3 14171 TIP3 H1 HT 0.417000 1.00800 0 + 66779 TIP3 14171 TIP3 H2 HT 0.417000 1.00800 0 + 66780 TIP3 14172 TIP3 OH2 OT -0.834000 15.9994 0 + 66781 TIP3 14172 TIP3 H1 HT 0.417000 1.00800 0 + 66782 TIP3 14172 TIP3 H2 HT 0.417000 1.00800 0 + 66783 TIP3 14173 TIP3 OH2 OT -0.834000 15.9994 0 + 66784 TIP3 14173 TIP3 H1 HT 0.417000 1.00800 0 + 66785 TIP3 14173 TIP3 H2 HT 0.417000 1.00800 0 + 66786 TIP3 14174 TIP3 OH2 OT -0.834000 15.9994 0 + 66787 TIP3 14174 TIP3 H1 HT 0.417000 1.00800 0 + 66788 TIP3 14174 TIP3 H2 HT 0.417000 1.00800 0 + 66789 TIP3 14175 TIP3 OH2 OT -0.834000 15.9994 0 + 66790 TIP3 14175 TIP3 H1 HT 0.417000 1.00800 0 + 66791 TIP3 14175 TIP3 H2 HT 0.417000 1.00800 0 + 66792 TIP3 14176 TIP3 OH2 OT -0.834000 15.9994 0 + 66793 TIP3 14176 TIP3 H1 HT 0.417000 1.00800 0 + 66794 TIP3 14176 TIP3 H2 HT 0.417000 1.00800 0 + 66795 TIP3 14177 TIP3 OH2 OT -0.834000 15.9994 0 + 66796 TIP3 14177 TIP3 H1 HT 0.417000 1.00800 0 + 66797 TIP3 14177 TIP3 H2 HT 0.417000 1.00800 0 + 66798 TIP3 14178 TIP3 OH2 OT -0.834000 15.9994 0 + 66799 TIP3 14178 TIP3 H1 HT 0.417000 1.00800 0 + 66800 TIP3 14178 TIP3 H2 HT 0.417000 1.00800 0 + 66801 TIP3 14179 TIP3 OH2 OT -0.834000 15.9994 0 + 66802 TIP3 14179 TIP3 H1 HT 0.417000 1.00800 0 + 66803 TIP3 14179 TIP3 H2 HT 0.417000 1.00800 0 + 66804 TIP3 14180 TIP3 OH2 OT -0.834000 15.9994 0 + 66805 TIP3 14180 TIP3 H1 HT 0.417000 1.00800 0 + 66806 TIP3 14180 TIP3 H2 HT 0.417000 1.00800 0 + 66807 TIP3 14181 TIP3 OH2 OT -0.834000 15.9994 0 + 66808 TIP3 14181 TIP3 H1 HT 0.417000 1.00800 0 + 66809 TIP3 14181 TIP3 H2 HT 0.417000 1.00800 0 + 66810 TIP3 14182 TIP3 OH2 OT -0.834000 15.9994 0 + 66811 TIP3 14182 TIP3 H1 HT 0.417000 1.00800 0 + 66812 TIP3 14182 TIP3 H2 HT 0.417000 1.00800 0 + 66813 TIP3 14183 TIP3 OH2 OT -0.834000 15.9994 0 + 66814 TIP3 14183 TIP3 H1 HT 0.417000 1.00800 0 + 66815 TIP3 14183 TIP3 H2 HT 0.417000 1.00800 0 + 66816 TIP3 14184 TIP3 OH2 OT -0.834000 15.9994 0 + 66817 TIP3 14184 TIP3 H1 HT 0.417000 1.00800 0 + 66818 TIP3 14184 TIP3 H2 HT 0.417000 1.00800 0 + 66819 TIP3 14185 TIP3 OH2 OT -0.834000 15.9994 0 + 66820 TIP3 14185 TIP3 H1 HT 0.417000 1.00800 0 + 66821 TIP3 14185 TIP3 H2 HT 0.417000 1.00800 0 + 66822 TIP3 14186 TIP3 OH2 OT -0.834000 15.9994 0 + 66823 TIP3 14186 TIP3 H1 HT 0.417000 1.00800 0 + 66824 TIP3 14186 TIP3 H2 HT 0.417000 1.00800 0 + 66825 TIP3 14187 TIP3 OH2 OT -0.834000 15.9994 0 + 66826 TIP3 14187 TIP3 H1 HT 0.417000 1.00800 0 + 66827 TIP3 14187 TIP3 H2 HT 0.417000 1.00800 0 + 66828 TIP3 14188 TIP3 OH2 OT -0.834000 15.9994 0 + 66829 TIP3 14188 TIP3 H1 HT 0.417000 1.00800 0 + 66830 TIP3 14188 TIP3 H2 HT 0.417000 1.00800 0 + 66831 TIP3 14189 TIP3 OH2 OT -0.834000 15.9994 0 + 66832 TIP3 14189 TIP3 H1 HT 0.417000 1.00800 0 + 66833 TIP3 14189 TIP3 H2 HT 0.417000 1.00800 0 + 66834 TIP3 14190 TIP3 OH2 OT -0.834000 15.9994 0 + 66835 TIP3 14190 TIP3 H1 HT 0.417000 1.00800 0 + 66836 TIP3 14190 TIP3 H2 HT 0.417000 1.00800 0 + 66837 TIP3 14191 TIP3 OH2 OT -0.834000 15.9994 0 + 66838 TIP3 14191 TIP3 H1 HT 0.417000 1.00800 0 + 66839 TIP3 14191 TIP3 H2 HT 0.417000 1.00800 0 + 66840 TIP3 14192 TIP3 OH2 OT -0.834000 15.9994 0 + 66841 TIP3 14192 TIP3 H1 HT 0.417000 1.00800 0 + 66842 TIP3 14192 TIP3 H2 HT 0.417000 1.00800 0 + 66843 TIP3 14193 TIP3 OH2 OT -0.834000 15.9994 0 + 66844 TIP3 14193 TIP3 H1 HT 0.417000 1.00800 0 + 66845 TIP3 14193 TIP3 H2 HT 0.417000 1.00800 0 + 66846 TIP3 14194 TIP3 OH2 OT -0.834000 15.9994 0 + 66847 TIP3 14194 TIP3 H1 HT 0.417000 1.00800 0 + 66848 TIP3 14194 TIP3 H2 HT 0.417000 1.00800 0 + 66849 TIP3 14195 TIP3 OH2 OT -0.834000 15.9994 0 + 66850 TIP3 14195 TIP3 H1 HT 0.417000 1.00800 0 + 66851 TIP3 14195 TIP3 H2 HT 0.417000 1.00800 0 + 66852 TIP3 14196 TIP3 OH2 OT -0.834000 15.9994 0 + 66853 TIP3 14196 TIP3 H1 HT 0.417000 1.00800 0 + 66854 TIP3 14196 TIP3 H2 HT 0.417000 1.00800 0 + 66855 TIP3 14197 TIP3 OH2 OT -0.834000 15.9994 0 + 66856 TIP3 14197 TIP3 H1 HT 0.417000 1.00800 0 + 66857 TIP3 14197 TIP3 H2 HT 0.417000 1.00800 0 + 66858 TIP3 14198 TIP3 OH2 OT -0.834000 15.9994 0 + 66859 TIP3 14198 TIP3 H1 HT 0.417000 1.00800 0 + 66860 TIP3 14198 TIP3 H2 HT 0.417000 1.00800 0 + 66861 TIP3 14199 TIP3 OH2 OT -0.834000 15.9994 0 + 66862 TIP3 14199 TIP3 H1 HT 0.417000 1.00800 0 + 66863 TIP3 14199 TIP3 H2 HT 0.417000 1.00800 0 + 66864 TIP3 14200 TIP3 OH2 OT -0.834000 15.9994 0 + 66865 TIP3 14200 TIP3 H1 HT 0.417000 1.00800 0 + 66866 TIP3 14200 TIP3 H2 HT 0.417000 1.00800 0 + 66867 TIP3 14201 TIP3 OH2 OT -0.834000 15.9994 0 + 66868 TIP3 14201 TIP3 H1 HT 0.417000 1.00800 0 + 66869 TIP3 14201 TIP3 H2 HT 0.417000 1.00800 0 + 66870 TIP3 14202 TIP3 OH2 OT -0.834000 15.9994 0 + 66871 TIP3 14202 TIP3 H1 HT 0.417000 1.00800 0 + 66872 TIP3 14202 TIP3 H2 HT 0.417000 1.00800 0 + 66873 TIP3 14203 TIP3 OH2 OT -0.834000 15.9994 0 + 66874 TIP3 14203 TIP3 H1 HT 0.417000 1.00800 0 + 66875 TIP3 14203 TIP3 H2 HT 0.417000 1.00800 0 + 66876 TIP3 14204 TIP3 OH2 OT -0.834000 15.9994 0 + 66877 TIP3 14204 TIP3 H1 HT 0.417000 1.00800 0 + 66878 TIP3 14204 TIP3 H2 HT 0.417000 1.00800 0 + 66879 TIP3 14205 TIP3 OH2 OT -0.834000 15.9994 0 + 66880 TIP3 14205 TIP3 H1 HT 0.417000 1.00800 0 + 66881 TIP3 14205 TIP3 H2 HT 0.417000 1.00800 0 + 66882 TIP3 14206 TIP3 OH2 OT -0.834000 15.9994 0 + 66883 TIP3 14206 TIP3 H1 HT 0.417000 1.00800 0 + 66884 TIP3 14206 TIP3 H2 HT 0.417000 1.00800 0 + 66885 TIP3 14207 TIP3 OH2 OT -0.834000 15.9994 0 + 66886 TIP3 14207 TIP3 H1 HT 0.417000 1.00800 0 + 66887 TIP3 14207 TIP3 H2 HT 0.417000 1.00800 0 + 66888 TIP3 14208 TIP3 OH2 OT -0.834000 15.9994 0 + 66889 TIP3 14208 TIP3 H1 HT 0.417000 1.00800 0 + 66890 TIP3 14208 TIP3 H2 HT 0.417000 1.00800 0 + 66891 TIP3 14209 TIP3 OH2 OT -0.834000 15.9994 0 + 66892 TIP3 14209 TIP3 H1 HT 0.417000 1.00800 0 + 66893 TIP3 14209 TIP3 H2 HT 0.417000 1.00800 0 + 66894 TIP3 14210 TIP3 OH2 OT -0.834000 15.9994 0 + 66895 TIP3 14210 TIP3 H1 HT 0.417000 1.00800 0 + 66896 TIP3 14210 TIP3 H2 HT 0.417000 1.00800 0 + 66897 TIP3 14211 TIP3 OH2 OT -0.834000 15.9994 0 + 66898 TIP3 14211 TIP3 H1 HT 0.417000 1.00800 0 + 66899 TIP3 14211 TIP3 H2 HT 0.417000 1.00800 0 + 66900 TIP3 14212 TIP3 OH2 OT -0.834000 15.9994 0 + 66901 TIP3 14212 TIP3 H1 HT 0.417000 1.00800 0 + 66902 TIP3 14212 TIP3 H2 HT 0.417000 1.00800 0 + 66903 TIP3 14213 TIP3 OH2 OT -0.834000 15.9994 0 + 66904 TIP3 14213 TIP3 H1 HT 0.417000 1.00800 0 + 66905 TIP3 14213 TIP3 H2 HT 0.417000 1.00800 0 + 66906 TIP3 14214 TIP3 OH2 OT -0.834000 15.9994 0 + 66907 TIP3 14214 TIP3 H1 HT 0.417000 1.00800 0 + 66908 TIP3 14214 TIP3 H2 HT 0.417000 1.00800 0 + 66909 TIP3 14215 TIP3 OH2 OT -0.834000 15.9994 0 + 66910 TIP3 14215 TIP3 H1 HT 0.417000 1.00800 0 + 66911 TIP3 14215 TIP3 H2 HT 0.417000 1.00800 0 + 66912 TIP3 14216 TIP3 OH2 OT -0.834000 15.9994 0 + 66913 TIP3 14216 TIP3 H1 HT 0.417000 1.00800 0 + 66914 TIP3 14216 TIP3 H2 HT 0.417000 1.00800 0 + 66915 TIP3 14217 TIP3 OH2 OT -0.834000 15.9994 0 + 66916 TIP3 14217 TIP3 H1 HT 0.417000 1.00800 0 + 66917 TIP3 14217 TIP3 H2 HT 0.417000 1.00800 0 + 66918 TIP3 14218 TIP3 OH2 OT -0.834000 15.9994 0 + 66919 TIP3 14218 TIP3 H1 HT 0.417000 1.00800 0 + 66920 TIP3 14218 TIP3 H2 HT 0.417000 1.00800 0 + 66921 TIP3 14219 TIP3 OH2 OT -0.834000 15.9994 0 + 66922 TIP3 14219 TIP3 H1 HT 0.417000 1.00800 0 + 66923 TIP3 14219 TIP3 H2 HT 0.417000 1.00800 0 + 66924 TIP3 14220 TIP3 OH2 OT -0.834000 15.9994 0 + 66925 TIP3 14220 TIP3 H1 HT 0.417000 1.00800 0 + 66926 TIP3 14220 TIP3 H2 HT 0.417000 1.00800 0 + 66927 TIP3 14221 TIP3 OH2 OT -0.834000 15.9994 0 + 66928 TIP3 14221 TIP3 H1 HT 0.417000 1.00800 0 + 66929 TIP3 14221 TIP3 H2 HT 0.417000 1.00800 0 + 66930 TIP3 14222 TIP3 OH2 OT -0.834000 15.9994 0 + 66931 TIP3 14222 TIP3 H1 HT 0.417000 1.00800 0 + 66932 TIP3 14222 TIP3 H2 HT 0.417000 1.00800 0 + 66933 TIP3 14223 TIP3 OH2 OT -0.834000 15.9994 0 + 66934 TIP3 14223 TIP3 H1 HT 0.417000 1.00800 0 + 66935 TIP3 14223 TIP3 H2 HT 0.417000 1.00800 0 + 66936 TIP3 14224 TIP3 OH2 OT -0.834000 15.9994 0 + 66937 TIP3 14224 TIP3 H1 HT 0.417000 1.00800 0 + 66938 TIP3 14224 TIP3 H2 HT 0.417000 1.00800 0 + 66939 TIP3 14225 TIP3 OH2 OT -0.834000 15.9994 0 + 66940 TIP3 14225 TIP3 H1 HT 0.417000 1.00800 0 + 66941 TIP3 14225 TIP3 H2 HT 0.417000 1.00800 0 + 66942 TIP3 14226 TIP3 OH2 OT -0.834000 15.9994 0 + 66943 TIP3 14226 TIP3 H1 HT 0.417000 1.00800 0 + 66944 TIP3 14226 TIP3 H2 HT 0.417000 1.00800 0 + 66945 TIP3 14227 TIP3 OH2 OT -0.834000 15.9994 0 + 66946 TIP3 14227 TIP3 H1 HT 0.417000 1.00800 0 + 66947 TIP3 14227 TIP3 H2 HT 0.417000 1.00800 0 + 66948 TIP3 14228 TIP3 OH2 OT -0.834000 15.9994 0 + 66949 TIP3 14228 TIP3 H1 HT 0.417000 1.00800 0 + 66950 TIP3 14228 TIP3 H2 HT 0.417000 1.00800 0 + 66951 TIP3 14229 TIP3 OH2 OT -0.834000 15.9994 0 + 66952 TIP3 14229 TIP3 H1 HT 0.417000 1.00800 0 + 66953 TIP3 14229 TIP3 H2 HT 0.417000 1.00800 0 + 66954 TIP3 14230 TIP3 OH2 OT -0.834000 15.9994 0 + 66955 TIP3 14230 TIP3 H1 HT 0.417000 1.00800 0 + 66956 TIP3 14230 TIP3 H2 HT 0.417000 1.00800 0 + 66957 TIP3 14231 TIP3 OH2 OT -0.834000 15.9994 0 + 66958 TIP3 14231 TIP3 H1 HT 0.417000 1.00800 0 + 66959 TIP3 14231 TIP3 H2 HT 0.417000 1.00800 0 + 66960 TIP3 14232 TIP3 OH2 OT -0.834000 15.9994 0 + 66961 TIP3 14232 TIP3 H1 HT 0.417000 1.00800 0 + 66962 TIP3 14232 TIP3 H2 HT 0.417000 1.00800 0 + 66963 TIP3 14233 TIP3 OH2 OT -0.834000 15.9994 0 + 66964 TIP3 14233 TIP3 H1 HT 0.417000 1.00800 0 + 66965 TIP3 14233 TIP3 H2 HT 0.417000 1.00800 0 + 66966 TIP3 14234 TIP3 OH2 OT -0.834000 15.9994 0 + 66967 TIP3 14234 TIP3 H1 HT 0.417000 1.00800 0 + 66968 TIP3 14234 TIP3 H2 HT 0.417000 1.00800 0 + 66969 TIP3 14235 TIP3 OH2 OT -0.834000 15.9994 0 + 66970 TIP3 14235 TIP3 H1 HT 0.417000 1.00800 0 + 66971 TIP3 14235 TIP3 H2 HT 0.417000 1.00800 0 + 66972 TIP3 14236 TIP3 OH2 OT -0.834000 15.9994 0 + 66973 TIP3 14236 TIP3 H1 HT 0.417000 1.00800 0 + 66974 TIP3 14236 TIP3 H2 HT 0.417000 1.00800 0 + 66975 TIP3 14237 TIP3 OH2 OT -0.834000 15.9994 0 + 66976 TIP3 14237 TIP3 H1 HT 0.417000 1.00800 0 + 66977 TIP3 14237 TIP3 H2 HT 0.417000 1.00800 0 + 66978 TIP3 14238 TIP3 OH2 OT -0.834000 15.9994 0 + 66979 TIP3 14238 TIP3 H1 HT 0.417000 1.00800 0 + 66980 TIP3 14238 TIP3 H2 HT 0.417000 1.00800 0 + 66981 TIP3 14239 TIP3 OH2 OT -0.834000 15.9994 0 + 66982 TIP3 14239 TIP3 H1 HT 0.417000 1.00800 0 + 66983 TIP3 14239 TIP3 H2 HT 0.417000 1.00800 0 + 66984 TIP3 14240 TIP3 OH2 OT -0.834000 15.9994 0 + 66985 TIP3 14240 TIP3 H1 HT 0.417000 1.00800 0 + 66986 TIP3 14240 TIP3 H2 HT 0.417000 1.00800 0 + 66987 TIP3 14241 TIP3 OH2 OT -0.834000 15.9994 0 + 66988 TIP3 14241 TIP3 H1 HT 0.417000 1.00800 0 + 66989 TIP3 14241 TIP3 H2 HT 0.417000 1.00800 0 + 66990 TIP3 14242 TIP3 OH2 OT -0.834000 15.9994 0 + 66991 TIP3 14242 TIP3 H1 HT 0.417000 1.00800 0 + 66992 TIP3 14242 TIP3 H2 HT 0.417000 1.00800 0 + 66993 TIP3 14243 TIP3 OH2 OT -0.834000 15.9994 0 + 66994 TIP3 14243 TIP3 H1 HT 0.417000 1.00800 0 + 66995 TIP3 14243 TIP3 H2 HT 0.417000 1.00800 0 + 66996 TIP3 14244 TIP3 OH2 OT -0.834000 15.9994 0 + 66997 TIP3 14244 TIP3 H1 HT 0.417000 1.00800 0 + 66998 TIP3 14244 TIP3 H2 HT 0.417000 1.00800 0 + 66999 TIP3 14245 TIP3 OH2 OT -0.834000 15.9994 0 + 67000 TIP3 14245 TIP3 H1 HT 0.417000 1.00800 0 + 67001 TIP3 14245 TIP3 H2 HT 0.417000 1.00800 0 + 67002 TIP3 14246 TIP3 OH2 OT -0.834000 15.9994 0 + 67003 TIP3 14246 TIP3 H1 HT 0.417000 1.00800 0 + 67004 TIP3 14246 TIP3 H2 HT 0.417000 1.00800 0 + 67005 TIP3 14247 TIP3 OH2 OT -0.834000 15.9994 0 + 67006 TIP3 14247 TIP3 H1 HT 0.417000 1.00800 0 + 67007 TIP3 14247 TIP3 H2 HT 0.417000 1.00800 0 + 67008 TIP3 14248 TIP3 OH2 OT -0.834000 15.9994 0 + 67009 TIP3 14248 TIP3 H1 HT 0.417000 1.00800 0 + 67010 TIP3 14248 TIP3 H2 HT 0.417000 1.00800 0 + 67011 TIP3 14249 TIP3 OH2 OT -0.834000 15.9994 0 + 67012 TIP3 14249 TIP3 H1 HT 0.417000 1.00800 0 + 67013 TIP3 14249 TIP3 H2 HT 0.417000 1.00800 0 + 67014 TIP3 14250 TIP3 OH2 OT -0.834000 15.9994 0 + 67015 TIP3 14250 TIP3 H1 HT 0.417000 1.00800 0 + 67016 TIP3 14250 TIP3 H2 HT 0.417000 1.00800 0 + 67017 TIP3 14251 TIP3 OH2 OT -0.834000 15.9994 0 + 67018 TIP3 14251 TIP3 H1 HT 0.417000 1.00800 0 + 67019 TIP3 14251 TIP3 H2 HT 0.417000 1.00800 0 + 67020 TIP3 14252 TIP3 OH2 OT -0.834000 15.9994 0 + 67021 TIP3 14252 TIP3 H1 HT 0.417000 1.00800 0 + 67022 TIP3 14252 TIP3 H2 HT 0.417000 1.00800 0 + 67023 TIP3 14253 TIP3 OH2 OT -0.834000 15.9994 0 + 67024 TIP3 14253 TIP3 H1 HT 0.417000 1.00800 0 + 67025 TIP3 14253 TIP3 H2 HT 0.417000 1.00800 0 + 67026 TIP3 14254 TIP3 OH2 OT -0.834000 15.9994 0 + 67027 TIP3 14254 TIP3 H1 HT 0.417000 1.00800 0 + 67028 TIP3 14254 TIP3 H2 HT 0.417000 1.00800 0 + 67029 TIP3 14255 TIP3 OH2 OT -0.834000 15.9994 0 + 67030 TIP3 14255 TIP3 H1 HT 0.417000 1.00800 0 + 67031 TIP3 14255 TIP3 H2 HT 0.417000 1.00800 0 + 67032 TIP3 14256 TIP3 OH2 OT -0.834000 15.9994 0 + 67033 TIP3 14256 TIP3 H1 HT 0.417000 1.00800 0 + 67034 TIP3 14256 TIP3 H2 HT 0.417000 1.00800 0 + 67035 TIP3 14257 TIP3 OH2 OT -0.834000 15.9994 0 + 67036 TIP3 14257 TIP3 H1 HT 0.417000 1.00800 0 + 67037 TIP3 14257 TIP3 H2 HT 0.417000 1.00800 0 + 67038 TIP3 14258 TIP3 OH2 OT -0.834000 15.9994 0 + 67039 TIP3 14258 TIP3 H1 HT 0.417000 1.00800 0 + 67040 TIP3 14258 TIP3 H2 HT 0.417000 1.00800 0 + 67041 TIP3 14259 TIP3 OH2 OT -0.834000 15.9994 0 + 67042 TIP3 14259 TIP3 H1 HT 0.417000 1.00800 0 + 67043 TIP3 14259 TIP3 H2 HT 0.417000 1.00800 0 + 67044 TIP3 14260 TIP3 OH2 OT -0.834000 15.9994 0 + 67045 TIP3 14260 TIP3 H1 HT 0.417000 1.00800 0 + 67046 TIP3 14260 TIP3 H2 HT 0.417000 1.00800 0 + 67047 TIP3 14261 TIP3 OH2 OT -0.834000 15.9994 0 + 67048 TIP3 14261 TIP3 H1 HT 0.417000 1.00800 0 + 67049 TIP3 14261 TIP3 H2 HT 0.417000 1.00800 0 + 67050 TIP3 14262 TIP3 OH2 OT -0.834000 15.9994 0 + 67051 TIP3 14262 TIP3 H1 HT 0.417000 1.00800 0 + 67052 TIP3 14262 TIP3 H2 HT 0.417000 1.00800 0 + 67053 TIP3 14263 TIP3 OH2 OT -0.834000 15.9994 0 + 67054 TIP3 14263 TIP3 H1 HT 0.417000 1.00800 0 + 67055 TIP3 14263 TIP3 H2 HT 0.417000 1.00800 0 + 67056 TIP3 14264 TIP3 OH2 OT -0.834000 15.9994 0 + 67057 TIP3 14264 TIP3 H1 HT 0.417000 1.00800 0 + 67058 TIP3 14264 TIP3 H2 HT 0.417000 1.00800 0 + 67059 TIP3 14265 TIP3 OH2 OT -0.834000 15.9994 0 + 67060 TIP3 14265 TIP3 H1 HT 0.417000 1.00800 0 + 67061 TIP3 14265 TIP3 H2 HT 0.417000 1.00800 0 + 67062 TIP3 14266 TIP3 OH2 OT -0.834000 15.9994 0 + 67063 TIP3 14266 TIP3 H1 HT 0.417000 1.00800 0 + 67064 TIP3 14266 TIP3 H2 HT 0.417000 1.00800 0 + 67065 TIP3 14267 TIP3 OH2 OT -0.834000 15.9994 0 + 67066 TIP3 14267 TIP3 H1 HT 0.417000 1.00800 0 + 67067 TIP3 14267 TIP3 H2 HT 0.417000 1.00800 0 + 67068 TIP3 14268 TIP3 OH2 OT -0.834000 15.9994 0 + 67069 TIP3 14268 TIP3 H1 HT 0.417000 1.00800 0 + 67070 TIP3 14268 TIP3 H2 HT 0.417000 1.00800 0 + 67071 TIP3 14269 TIP3 OH2 OT -0.834000 15.9994 0 + 67072 TIP3 14269 TIP3 H1 HT 0.417000 1.00800 0 + 67073 TIP3 14269 TIP3 H2 HT 0.417000 1.00800 0 + 67074 TIP3 14270 TIP3 OH2 OT -0.834000 15.9994 0 + 67075 TIP3 14270 TIP3 H1 HT 0.417000 1.00800 0 + 67076 TIP3 14270 TIP3 H2 HT 0.417000 1.00800 0 + 67077 TIP3 14271 TIP3 OH2 OT -0.834000 15.9994 0 + 67078 TIP3 14271 TIP3 H1 HT 0.417000 1.00800 0 + 67079 TIP3 14271 TIP3 H2 HT 0.417000 1.00800 0 + 67080 TIP3 14272 TIP3 OH2 OT -0.834000 15.9994 0 + 67081 TIP3 14272 TIP3 H1 HT 0.417000 1.00800 0 + 67082 TIP3 14272 TIP3 H2 HT 0.417000 1.00800 0 + 67083 TIP3 14273 TIP3 OH2 OT -0.834000 15.9994 0 + 67084 TIP3 14273 TIP3 H1 HT 0.417000 1.00800 0 + 67085 TIP3 14273 TIP3 H2 HT 0.417000 1.00800 0 + 67086 TIP3 14274 TIP3 OH2 OT -0.834000 15.9994 0 + 67087 TIP3 14274 TIP3 H1 HT 0.417000 1.00800 0 + 67088 TIP3 14274 TIP3 H2 HT 0.417000 1.00800 0 + 67089 TIP3 14275 TIP3 OH2 OT -0.834000 15.9994 0 + 67090 TIP3 14275 TIP3 H1 HT 0.417000 1.00800 0 + 67091 TIP3 14275 TIP3 H2 HT 0.417000 1.00800 0 + 67092 TIP3 14276 TIP3 OH2 OT -0.834000 15.9994 0 + 67093 TIP3 14276 TIP3 H1 HT 0.417000 1.00800 0 + 67094 TIP3 14276 TIP3 H2 HT 0.417000 1.00800 0 + 67095 TIP3 14277 TIP3 OH2 OT -0.834000 15.9994 0 + 67096 TIP3 14277 TIP3 H1 HT 0.417000 1.00800 0 + 67097 TIP3 14277 TIP3 H2 HT 0.417000 1.00800 0 + 67098 TIP3 14278 TIP3 OH2 OT -0.834000 15.9994 0 + 67099 TIP3 14278 TIP3 H1 HT 0.417000 1.00800 0 + 67100 TIP3 14278 TIP3 H2 HT 0.417000 1.00800 0 + 67101 TIP3 14279 TIP3 OH2 OT -0.834000 15.9994 0 + 67102 TIP3 14279 TIP3 H1 HT 0.417000 1.00800 0 + 67103 TIP3 14279 TIP3 H2 HT 0.417000 1.00800 0 + 67104 TIP3 14280 TIP3 OH2 OT -0.834000 15.9994 0 + 67105 TIP3 14280 TIP3 H1 HT 0.417000 1.00800 0 + 67106 TIP3 14280 TIP3 H2 HT 0.417000 1.00800 0 + 67107 TIP3 14281 TIP3 OH2 OT -0.834000 15.9994 0 + 67108 TIP3 14281 TIP3 H1 HT 0.417000 1.00800 0 + 67109 TIP3 14281 TIP3 H2 HT 0.417000 1.00800 0 + 67110 TIP3 14282 TIP3 OH2 OT -0.834000 15.9994 0 + 67111 TIP3 14282 TIP3 H1 HT 0.417000 1.00800 0 + 67112 TIP3 14282 TIP3 H2 HT 0.417000 1.00800 0 + 67113 TIP3 14283 TIP3 OH2 OT -0.834000 15.9994 0 + 67114 TIP3 14283 TIP3 H1 HT 0.417000 1.00800 0 + 67115 TIP3 14283 TIP3 H2 HT 0.417000 1.00800 0 + 67116 TIP3 14284 TIP3 OH2 OT -0.834000 15.9994 0 + 67117 TIP3 14284 TIP3 H1 HT 0.417000 1.00800 0 + 67118 TIP3 14284 TIP3 H2 HT 0.417000 1.00800 0 + 67119 TIP3 14285 TIP3 OH2 OT -0.834000 15.9994 0 + 67120 TIP3 14285 TIP3 H1 HT 0.417000 1.00800 0 + 67121 TIP3 14285 TIP3 H2 HT 0.417000 1.00800 0 + 67122 TIP3 14286 TIP3 OH2 OT -0.834000 15.9994 0 + 67123 TIP3 14286 TIP3 H1 HT 0.417000 1.00800 0 + 67124 TIP3 14286 TIP3 H2 HT 0.417000 1.00800 0 + 67125 TIP3 14287 TIP3 OH2 OT -0.834000 15.9994 0 + 67126 TIP3 14287 TIP3 H1 HT 0.417000 1.00800 0 + 67127 TIP3 14287 TIP3 H2 HT 0.417000 1.00800 0 + 67128 TIP3 14288 TIP3 OH2 OT -0.834000 15.9994 0 + 67129 TIP3 14288 TIP3 H1 HT 0.417000 1.00800 0 + 67130 TIP3 14288 TIP3 H2 HT 0.417000 1.00800 0 + 67131 TIP3 14289 TIP3 OH2 OT -0.834000 15.9994 0 + 67132 TIP3 14289 TIP3 H1 HT 0.417000 1.00800 0 + 67133 TIP3 14289 TIP3 H2 HT 0.417000 1.00800 0 + 67134 TIP3 14290 TIP3 OH2 OT -0.834000 15.9994 0 + 67135 TIP3 14290 TIP3 H1 HT 0.417000 1.00800 0 + 67136 TIP3 14290 TIP3 H2 HT 0.417000 1.00800 0 + 67137 TIP3 14291 TIP3 OH2 OT -0.834000 15.9994 0 + 67138 TIP3 14291 TIP3 H1 HT 0.417000 1.00800 0 + 67139 TIP3 14291 TIP3 H2 HT 0.417000 1.00800 0 + 67140 TIP3 14292 TIP3 OH2 OT -0.834000 15.9994 0 + 67141 TIP3 14292 TIP3 H1 HT 0.417000 1.00800 0 + 67142 TIP3 14292 TIP3 H2 HT 0.417000 1.00800 0 + 67143 TIP3 14293 TIP3 OH2 OT -0.834000 15.9994 0 + 67144 TIP3 14293 TIP3 H1 HT 0.417000 1.00800 0 + 67145 TIP3 14293 TIP3 H2 HT 0.417000 1.00800 0 + 67146 TIP3 14294 TIP3 OH2 OT -0.834000 15.9994 0 + 67147 TIP3 14294 TIP3 H1 HT 0.417000 1.00800 0 + 67148 TIP3 14294 TIP3 H2 HT 0.417000 1.00800 0 + 67149 TIP3 14295 TIP3 OH2 OT -0.834000 15.9994 0 + 67150 TIP3 14295 TIP3 H1 HT 0.417000 1.00800 0 + 67151 TIP3 14295 TIP3 H2 HT 0.417000 1.00800 0 + 67152 TIP3 14296 TIP3 OH2 OT -0.834000 15.9994 0 + 67153 TIP3 14296 TIP3 H1 HT 0.417000 1.00800 0 + 67154 TIP3 14296 TIP3 H2 HT 0.417000 1.00800 0 + 67155 TIP3 14297 TIP3 OH2 OT -0.834000 15.9994 0 + 67156 TIP3 14297 TIP3 H1 HT 0.417000 1.00800 0 + 67157 TIP3 14297 TIP3 H2 HT 0.417000 1.00800 0 + 67158 TIP3 14298 TIP3 OH2 OT -0.834000 15.9994 0 + 67159 TIP3 14298 TIP3 H1 HT 0.417000 1.00800 0 + 67160 TIP3 14298 TIP3 H2 HT 0.417000 1.00800 0 + 67161 TIP3 14299 TIP3 OH2 OT -0.834000 15.9994 0 + 67162 TIP3 14299 TIP3 H1 HT 0.417000 1.00800 0 + 67163 TIP3 14299 TIP3 H2 HT 0.417000 1.00800 0 + 67164 TIP3 14300 TIP3 OH2 OT -0.834000 15.9994 0 + 67165 TIP3 14300 TIP3 H1 HT 0.417000 1.00800 0 + 67166 TIP3 14300 TIP3 H2 HT 0.417000 1.00800 0 + 67167 TIP3 14301 TIP3 OH2 OT -0.834000 15.9994 0 + 67168 TIP3 14301 TIP3 H1 HT 0.417000 1.00800 0 + 67169 TIP3 14301 TIP3 H2 HT 0.417000 1.00800 0 + 67170 TIP3 14302 TIP3 OH2 OT -0.834000 15.9994 0 + 67171 TIP3 14302 TIP3 H1 HT 0.417000 1.00800 0 + 67172 TIP3 14302 TIP3 H2 HT 0.417000 1.00800 0 + 67173 TIP3 14303 TIP3 OH2 OT -0.834000 15.9994 0 + 67174 TIP3 14303 TIP3 H1 HT 0.417000 1.00800 0 + 67175 TIP3 14303 TIP3 H2 HT 0.417000 1.00800 0 + 67176 TIP3 14304 TIP3 OH2 OT -0.834000 15.9994 0 + 67177 TIP3 14304 TIP3 H1 HT 0.417000 1.00800 0 + 67178 TIP3 14304 TIP3 H2 HT 0.417000 1.00800 0 + 67179 TIP3 14305 TIP3 OH2 OT -0.834000 15.9994 0 + 67180 TIP3 14305 TIP3 H1 HT 0.417000 1.00800 0 + 67181 TIP3 14305 TIP3 H2 HT 0.417000 1.00800 0 + 67182 TIP3 14306 TIP3 OH2 OT -0.834000 15.9994 0 + 67183 TIP3 14306 TIP3 H1 HT 0.417000 1.00800 0 + 67184 TIP3 14306 TIP3 H2 HT 0.417000 1.00800 0 + 67185 TIP3 14307 TIP3 OH2 OT -0.834000 15.9994 0 + 67186 TIP3 14307 TIP3 H1 HT 0.417000 1.00800 0 + 67187 TIP3 14307 TIP3 H2 HT 0.417000 1.00800 0 + 67188 TIP3 14308 TIP3 OH2 OT -0.834000 15.9994 0 + 67189 TIP3 14308 TIP3 H1 HT 0.417000 1.00800 0 + 67190 TIP3 14308 TIP3 H2 HT 0.417000 1.00800 0 + 67191 TIP3 14309 TIP3 OH2 OT -0.834000 15.9994 0 + 67192 TIP3 14309 TIP3 H1 HT 0.417000 1.00800 0 + 67193 TIP3 14309 TIP3 H2 HT 0.417000 1.00800 0 + 67194 TIP3 14310 TIP3 OH2 OT -0.834000 15.9994 0 + 67195 TIP3 14310 TIP3 H1 HT 0.417000 1.00800 0 + 67196 TIP3 14310 TIP3 H2 HT 0.417000 1.00800 0 + 67197 TIP3 14311 TIP3 OH2 OT -0.834000 15.9994 0 + 67198 TIP3 14311 TIP3 H1 HT 0.417000 1.00800 0 + 67199 TIP3 14311 TIP3 H2 HT 0.417000 1.00800 0 + 67200 TIP3 14312 TIP3 OH2 OT -0.834000 15.9994 0 + 67201 TIP3 14312 TIP3 H1 HT 0.417000 1.00800 0 + 67202 TIP3 14312 TIP3 H2 HT 0.417000 1.00800 0 + 67203 TIP3 14313 TIP3 OH2 OT -0.834000 15.9994 0 + 67204 TIP3 14313 TIP3 H1 HT 0.417000 1.00800 0 + 67205 TIP3 14313 TIP3 H2 HT 0.417000 1.00800 0 + 67206 TIP3 14314 TIP3 OH2 OT -0.834000 15.9994 0 + 67207 TIP3 14314 TIP3 H1 HT 0.417000 1.00800 0 + 67208 TIP3 14314 TIP3 H2 HT 0.417000 1.00800 0 + 67209 TIP3 14315 TIP3 OH2 OT -0.834000 15.9994 0 + 67210 TIP3 14315 TIP3 H1 HT 0.417000 1.00800 0 + 67211 TIP3 14315 TIP3 H2 HT 0.417000 1.00800 0 + 67212 TIP3 14316 TIP3 OH2 OT -0.834000 15.9994 0 + 67213 TIP3 14316 TIP3 H1 HT 0.417000 1.00800 0 + 67214 TIP3 14316 TIP3 H2 HT 0.417000 1.00800 0 + 67215 TIP3 14317 TIP3 OH2 OT -0.834000 15.9994 0 + 67216 TIP3 14317 TIP3 H1 HT 0.417000 1.00800 0 + 67217 TIP3 14317 TIP3 H2 HT 0.417000 1.00800 0 + 67218 TIP3 14318 TIP3 OH2 OT -0.834000 15.9994 0 + 67219 TIP3 14318 TIP3 H1 HT 0.417000 1.00800 0 + 67220 TIP3 14318 TIP3 H2 HT 0.417000 1.00800 0 + 67221 TIP3 14319 TIP3 OH2 OT -0.834000 15.9994 0 + 67222 TIP3 14319 TIP3 H1 HT 0.417000 1.00800 0 + 67223 TIP3 14319 TIP3 H2 HT 0.417000 1.00800 0 + 67224 TIP3 14320 TIP3 OH2 OT -0.834000 15.9994 0 + 67225 TIP3 14320 TIP3 H1 HT 0.417000 1.00800 0 + 67226 TIP3 14320 TIP3 H2 HT 0.417000 1.00800 0 + 67227 TIP3 14321 TIP3 OH2 OT -0.834000 15.9994 0 + 67228 TIP3 14321 TIP3 H1 HT 0.417000 1.00800 0 + 67229 TIP3 14321 TIP3 H2 HT 0.417000 1.00800 0 + 67230 TIP3 14322 TIP3 OH2 OT -0.834000 15.9994 0 + 67231 TIP3 14322 TIP3 H1 HT 0.417000 1.00800 0 + 67232 TIP3 14322 TIP3 H2 HT 0.417000 1.00800 0 + 67233 TIP3 14323 TIP3 OH2 OT -0.834000 15.9994 0 + 67234 TIP3 14323 TIP3 H1 HT 0.417000 1.00800 0 + 67235 TIP3 14323 TIP3 H2 HT 0.417000 1.00800 0 + 67236 TIP3 14324 TIP3 OH2 OT -0.834000 15.9994 0 + 67237 TIP3 14324 TIP3 H1 HT 0.417000 1.00800 0 + 67238 TIP3 14324 TIP3 H2 HT 0.417000 1.00800 0 + 67239 TIP3 14325 TIP3 OH2 OT -0.834000 15.9994 0 + 67240 TIP3 14325 TIP3 H1 HT 0.417000 1.00800 0 + 67241 TIP3 14325 TIP3 H2 HT 0.417000 1.00800 0 + 67242 TIP3 14326 TIP3 OH2 OT -0.834000 15.9994 0 + 67243 TIP3 14326 TIP3 H1 HT 0.417000 1.00800 0 + 67244 TIP3 14326 TIP3 H2 HT 0.417000 1.00800 0 + 67245 TIP3 14327 TIP3 OH2 OT -0.834000 15.9994 0 + 67246 TIP3 14327 TIP3 H1 HT 0.417000 1.00800 0 + 67247 TIP3 14327 TIP3 H2 HT 0.417000 1.00800 0 + 67248 TIP3 14328 TIP3 OH2 OT -0.834000 15.9994 0 + 67249 TIP3 14328 TIP3 H1 HT 0.417000 1.00800 0 + 67250 TIP3 14328 TIP3 H2 HT 0.417000 1.00800 0 + 67251 TIP3 14329 TIP3 OH2 OT -0.834000 15.9994 0 + 67252 TIP3 14329 TIP3 H1 HT 0.417000 1.00800 0 + 67253 TIP3 14329 TIP3 H2 HT 0.417000 1.00800 0 + 67254 TIP3 14330 TIP3 OH2 OT -0.834000 15.9994 0 + 67255 TIP3 14330 TIP3 H1 HT 0.417000 1.00800 0 + 67256 TIP3 14330 TIP3 H2 HT 0.417000 1.00800 0 + 67257 TIP3 14331 TIP3 OH2 OT -0.834000 15.9994 0 + 67258 TIP3 14331 TIP3 H1 HT 0.417000 1.00800 0 + 67259 TIP3 14331 TIP3 H2 HT 0.417000 1.00800 0 + 67260 TIP3 14332 TIP3 OH2 OT -0.834000 15.9994 0 + 67261 TIP3 14332 TIP3 H1 HT 0.417000 1.00800 0 + 67262 TIP3 14332 TIP3 H2 HT 0.417000 1.00800 0 + 67263 TIP3 14333 TIP3 OH2 OT -0.834000 15.9994 0 + 67264 TIP3 14333 TIP3 H1 HT 0.417000 1.00800 0 + 67265 TIP3 14333 TIP3 H2 HT 0.417000 1.00800 0 + 67266 TIP3 14334 TIP3 OH2 OT -0.834000 15.9994 0 + 67267 TIP3 14334 TIP3 H1 HT 0.417000 1.00800 0 + 67268 TIP3 14334 TIP3 H2 HT 0.417000 1.00800 0 + 67269 TIP3 14335 TIP3 OH2 OT -0.834000 15.9994 0 + 67270 TIP3 14335 TIP3 H1 HT 0.417000 1.00800 0 + 67271 TIP3 14335 TIP3 H2 HT 0.417000 1.00800 0 + 67272 TIP3 14336 TIP3 OH2 OT -0.834000 15.9994 0 + 67273 TIP3 14336 TIP3 H1 HT 0.417000 1.00800 0 + 67274 TIP3 14336 TIP3 H2 HT 0.417000 1.00800 0 + 67275 TIP3 14337 TIP3 OH2 OT -0.834000 15.9994 0 + 67276 TIP3 14337 TIP3 H1 HT 0.417000 1.00800 0 + 67277 TIP3 14337 TIP3 H2 HT 0.417000 1.00800 0 + 67278 TIP3 14338 TIP3 OH2 OT -0.834000 15.9994 0 + 67279 TIP3 14338 TIP3 H1 HT 0.417000 1.00800 0 + 67280 TIP3 14338 TIP3 H2 HT 0.417000 1.00800 0 + 67281 TIP3 14339 TIP3 OH2 OT -0.834000 15.9994 0 + 67282 TIP3 14339 TIP3 H1 HT 0.417000 1.00800 0 + 67283 TIP3 14339 TIP3 H2 HT 0.417000 1.00800 0 + 67284 TIP3 14340 TIP3 OH2 OT -0.834000 15.9994 0 + 67285 TIP3 14340 TIP3 H1 HT 0.417000 1.00800 0 + 67286 TIP3 14340 TIP3 H2 HT 0.417000 1.00800 0 + 67287 TIP3 14341 TIP3 OH2 OT -0.834000 15.9994 0 + 67288 TIP3 14341 TIP3 H1 HT 0.417000 1.00800 0 + 67289 TIP3 14341 TIP3 H2 HT 0.417000 1.00800 0 + 67290 TIP3 14342 TIP3 OH2 OT -0.834000 15.9994 0 + 67291 TIP3 14342 TIP3 H1 HT 0.417000 1.00800 0 + 67292 TIP3 14342 TIP3 H2 HT 0.417000 1.00800 0 + 67293 TIP3 14343 TIP3 OH2 OT -0.834000 15.9994 0 + 67294 TIP3 14343 TIP3 H1 HT 0.417000 1.00800 0 + 67295 TIP3 14343 TIP3 H2 HT 0.417000 1.00800 0 + 67296 TIP3 14344 TIP3 OH2 OT -0.834000 15.9994 0 + 67297 TIP3 14344 TIP3 H1 HT 0.417000 1.00800 0 + 67298 TIP3 14344 TIP3 H2 HT 0.417000 1.00800 0 + 67299 TIP3 14345 TIP3 OH2 OT -0.834000 15.9994 0 + 67300 TIP3 14345 TIP3 H1 HT 0.417000 1.00800 0 + 67301 TIP3 14345 TIP3 H2 HT 0.417000 1.00800 0 + 67302 TIP3 14346 TIP3 OH2 OT -0.834000 15.9994 0 + 67303 TIP3 14346 TIP3 H1 HT 0.417000 1.00800 0 + 67304 TIP3 14346 TIP3 H2 HT 0.417000 1.00800 0 + 67305 TIP3 14347 TIP3 OH2 OT -0.834000 15.9994 0 + 67306 TIP3 14347 TIP3 H1 HT 0.417000 1.00800 0 + 67307 TIP3 14347 TIP3 H2 HT 0.417000 1.00800 0 + 67308 TIP3 14348 TIP3 OH2 OT -0.834000 15.9994 0 + 67309 TIP3 14348 TIP3 H1 HT 0.417000 1.00800 0 + 67310 TIP3 14348 TIP3 H2 HT 0.417000 1.00800 0 + 67311 TIP3 14349 TIP3 OH2 OT -0.834000 15.9994 0 + 67312 TIP3 14349 TIP3 H1 HT 0.417000 1.00800 0 + 67313 TIP3 14349 TIP3 H2 HT 0.417000 1.00800 0 + 67314 TIP3 14350 TIP3 OH2 OT -0.834000 15.9994 0 + 67315 TIP3 14350 TIP3 H1 HT 0.417000 1.00800 0 + 67316 TIP3 14350 TIP3 H2 HT 0.417000 1.00800 0 + 67317 TIP3 14351 TIP3 OH2 OT -0.834000 15.9994 0 + 67318 TIP3 14351 TIP3 H1 HT 0.417000 1.00800 0 + 67319 TIP3 14351 TIP3 H2 HT 0.417000 1.00800 0 + 67320 TIP3 14352 TIP3 OH2 OT -0.834000 15.9994 0 + 67321 TIP3 14352 TIP3 H1 HT 0.417000 1.00800 0 + 67322 TIP3 14352 TIP3 H2 HT 0.417000 1.00800 0 + 67323 TIP3 14353 TIP3 OH2 OT -0.834000 15.9994 0 + 67324 TIP3 14353 TIP3 H1 HT 0.417000 1.00800 0 + 67325 TIP3 14353 TIP3 H2 HT 0.417000 1.00800 0 + 67326 TIP3 14354 TIP3 OH2 OT -0.834000 15.9994 0 + 67327 TIP3 14354 TIP3 H1 HT 0.417000 1.00800 0 + 67328 TIP3 14354 TIP3 H2 HT 0.417000 1.00800 0 + 67329 TIP3 14355 TIP3 OH2 OT -0.834000 15.9994 0 + 67330 TIP3 14355 TIP3 H1 HT 0.417000 1.00800 0 + 67331 TIP3 14355 TIP3 H2 HT 0.417000 1.00800 0 + 67332 TIP3 14356 TIP3 OH2 OT -0.834000 15.9994 0 + 67333 TIP3 14356 TIP3 H1 HT 0.417000 1.00800 0 + 67334 TIP3 14356 TIP3 H2 HT 0.417000 1.00800 0 + 67335 TIP3 14357 TIP3 OH2 OT -0.834000 15.9994 0 + 67336 TIP3 14357 TIP3 H1 HT 0.417000 1.00800 0 + 67337 TIP3 14357 TIP3 H2 HT 0.417000 1.00800 0 + 67338 TIP3 14358 TIP3 OH2 OT -0.834000 15.9994 0 + 67339 TIP3 14358 TIP3 H1 HT 0.417000 1.00800 0 + 67340 TIP3 14358 TIP3 H2 HT 0.417000 1.00800 0 + 67341 TIP3 14359 TIP3 OH2 OT -0.834000 15.9994 0 + 67342 TIP3 14359 TIP3 H1 HT 0.417000 1.00800 0 + 67343 TIP3 14359 TIP3 H2 HT 0.417000 1.00800 0 + 67344 TIP3 14360 TIP3 OH2 OT -0.834000 15.9994 0 + 67345 TIP3 14360 TIP3 H1 HT 0.417000 1.00800 0 + 67346 TIP3 14360 TIP3 H2 HT 0.417000 1.00800 0 + 67347 TIP3 14361 TIP3 OH2 OT -0.834000 15.9994 0 + 67348 TIP3 14361 TIP3 H1 HT 0.417000 1.00800 0 + 67349 TIP3 14361 TIP3 H2 HT 0.417000 1.00800 0 + 67350 TIP3 14362 TIP3 OH2 OT -0.834000 15.9994 0 + 67351 TIP3 14362 TIP3 H1 HT 0.417000 1.00800 0 + 67352 TIP3 14362 TIP3 H2 HT 0.417000 1.00800 0 + 67353 TIP3 14363 TIP3 OH2 OT -0.834000 15.9994 0 + 67354 TIP3 14363 TIP3 H1 HT 0.417000 1.00800 0 + 67355 TIP3 14363 TIP3 H2 HT 0.417000 1.00800 0 + 67356 TIP3 14364 TIP3 OH2 OT -0.834000 15.9994 0 + 67357 TIP3 14364 TIP3 H1 HT 0.417000 1.00800 0 + 67358 TIP3 14364 TIP3 H2 HT 0.417000 1.00800 0 + 67359 TIP3 14365 TIP3 OH2 OT -0.834000 15.9994 0 + 67360 TIP3 14365 TIP3 H1 HT 0.417000 1.00800 0 + 67361 TIP3 14365 TIP3 H2 HT 0.417000 1.00800 0 + 67362 TIP3 14366 TIP3 OH2 OT -0.834000 15.9994 0 + 67363 TIP3 14366 TIP3 H1 HT 0.417000 1.00800 0 + 67364 TIP3 14366 TIP3 H2 HT 0.417000 1.00800 0 + 67365 TIP3 14367 TIP3 OH2 OT -0.834000 15.9994 0 + 67366 TIP3 14367 TIP3 H1 HT 0.417000 1.00800 0 + 67367 TIP3 14367 TIP3 H2 HT 0.417000 1.00800 0 + 67368 TIP3 14368 TIP3 OH2 OT -0.834000 15.9994 0 + 67369 TIP3 14368 TIP3 H1 HT 0.417000 1.00800 0 + 67370 TIP3 14368 TIP3 H2 HT 0.417000 1.00800 0 + 67371 TIP3 14369 TIP3 OH2 OT -0.834000 15.9994 0 + 67372 TIP3 14369 TIP3 H1 HT 0.417000 1.00800 0 + 67373 TIP3 14369 TIP3 H2 HT 0.417000 1.00800 0 + 67374 TIP3 14370 TIP3 OH2 OT -0.834000 15.9994 0 + 67375 TIP3 14370 TIP3 H1 HT 0.417000 1.00800 0 + 67376 TIP3 14370 TIP3 H2 HT 0.417000 1.00800 0 + 67377 TIP3 14371 TIP3 OH2 OT -0.834000 15.9994 0 + 67378 TIP3 14371 TIP3 H1 HT 0.417000 1.00800 0 + 67379 TIP3 14371 TIP3 H2 HT 0.417000 1.00800 0 + 67380 TIP3 14372 TIP3 OH2 OT -0.834000 15.9994 0 + 67381 TIP3 14372 TIP3 H1 HT 0.417000 1.00800 0 + 67382 TIP3 14372 TIP3 H2 HT 0.417000 1.00800 0 + 67383 TIP3 14373 TIP3 OH2 OT -0.834000 15.9994 0 + 67384 TIP3 14373 TIP3 H1 HT 0.417000 1.00800 0 + 67385 TIP3 14373 TIP3 H2 HT 0.417000 1.00800 0 + 67386 TIP3 14374 TIP3 OH2 OT -0.834000 15.9994 0 + 67387 TIP3 14374 TIP3 H1 HT 0.417000 1.00800 0 + 67388 TIP3 14374 TIP3 H2 HT 0.417000 1.00800 0 + 67389 TIP3 14375 TIP3 OH2 OT -0.834000 15.9994 0 + 67390 TIP3 14375 TIP3 H1 HT 0.417000 1.00800 0 + 67391 TIP3 14375 TIP3 H2 HT 0.417000 1.00800 0 + 67392 TIP3 14376 TIP3 OH2 OT -0.834000 15.9994 0 + 67393 TIP3 14376 TIP3 H1 HT 0.417000 1.00800 0 + 67394 TIP3 14376 TIP3 H2 HT 0.417000 1.00800 0 + 67395 TIP3 14377 TIP3 OH2 OT -0.834000 15.9994 0 + 67396 TIP3 14377 TIP3 H1 HT 0.417000 1.00800 0 + 67397 TIP3 14377 TIP3 H2 HT 0.417000 1.00800 0 + 67398 TIP3 14378 TIP3 OH2 OT -0.834000 15.9994 0 + 67399 TIP3 14378 TIP3 H1 HT 0.417000 1.00800 0 + 67400 TIP3 14378 TIP3 H2 HT 0.417000 1.00800 0 + 67401 TIP3 14379 TIP3 OH2 OT -0.834000 15.9994 0 + 67402 TIP3 14379 TIP3 H1 HT 0.417000 1.00800 0 + 67403 TIP3 14379 TIP3 H2 HT 0.417000 1.00800 0 + 67404 TIP3 14380 TIP3 OH2 OT -0.834000 15.9994 0 + 67405 TIP3 14380 TIP3 H1 HT 0.417000 1.00800 0 + 67406 TIP3 14380 TIP3 H2 HT 0.417000 1.00800 0 + 67407 TIP3 14381 TIP3 OH2 OT -0.834000 15.9994 0 + 67408 TIP3 14381 TIP3 H1 HT 0.417000 1.00800 0 + 67409 TIP3 14381 TIP3 H2 HT 0.417000 1.00800 0 + 67410 TIP3 14382 TIP3 OH2 OT -0.834000 15.9994 0 + 67411 TIP3 14382 TIP3 H1 HT 0.417000 1.00800 0 + 67412 TIP3 14382 TIP3 H2 HT 0.417000 1.00800 0 + 67413 TIP3 14383 TIP3 OH2 OT -0.834000 15.9994 0 + 67414 TIP3 14383 TIP3 H1 HT 0.417000 1.00800 0 + 67415 TIP3 14383 TIP3 H2 HT 0.417000 1.00800 0 + 67416 TIP3 14384 TIP3 OH2 OT -0.834000 15.9994 0 + 67417 TIP3 14384 TIP3 H1 HT 0.417000 1.00800 0 + 67418 TIP3 14384 TIP3 H2 HT 0.417000 1.00800 0 + 67419 TIP3 14385 TIP3 OH2 OT -0.834000 15.9994 0 + 67420 TIP3 14385 TIP3 H1 HT 0.417000 1.00800 0 + 67421 TIP3 14385 TIP3 H2 HT 0.417000 1.00800 0 + 67422 TIP3 14386 TIP3 OH2 OT -0.834000 15.9994 0 + 67423 TIP3 14386 TIP3 H1 HT 0.417000 1.00800 0 + 67424 TIP3 14386 TIP3 H2 HT 0.417000 1.00800 0 + 67425 TIP3 14387 TIP3 OH2 OT -0.834000 15.9994 0 + 67426 TIP3 14387 TIP3 H1 HT 0.417000 1.00800 0 + 67427 TIP3 14387 TIP3 H2 HT 0.417000 1.00800 0 + 67428 TIP3 14388 TIP3 OH2 OT -0.834000 15.9994 0 + 67429 TIP3 14388 TIP3 H1 HT 0.417000 1.00800 0 + 67430 TIP3 14388 TIP3 H2 HT 0.417000 1.00800 0 + 67431 TIP3 14389 TIP3 OH2 OT -0.834000 15.9994 0 + 67432 TIP3 14389 TIP3 H1 HT 0.417000 1.00800 0 + 67433 TIP3 14389 TIP3 H2 HT 0.417000 1.00800 0 + 67434 TIP3 14390 TIP3 OH2 OT -0.834000 15.9994 0 + 67435 TIP3 14390 TIP3 H1 HT 0.417000 1.00800 0 + 67436 TIP3 14390 TIP3 H2 HT 0.417000 1.00800 0 + 67437 TIP3 14391 TIP3 OH2 OT -0.834000 15.9994 0 + 67438 TIP3 14391 TIP3 H1 HT 0.417000 1.00800 0 + 67439 TIP3 14391 TIP3 H2 HT 0.417000 1.00800 0 + 67440 TIP3 14392 TIP3 OH2 OT -0.834000 15.9994 0 + 67441 TIP3 14392 TIP3 H1 HT 0.417000 1.00800 0 + 67442 TIP3 14392 TIP3 H2 HT 0.417000 1.00800 0 + 67443 TIP3 14393 TIP3 OH2 OT -0.834000 15.9994 0 + 67444 TIP3 14393 TIP3 H1 HT 0.417000 1.00800 0 + 67445 TIP3 14393 TIP3 H2 HT 0.417000 1.00800 0 + 67446 TIP3 14394 TIP3 OH2 OT -0.834000 15.9994 0 + 67447 TIP3 14394 TIP3 H1 HT 0.417000 1.00800 0 + 67448 TIP3 14394 TIP3 H2 HT 0.417000 1.00800 0 + 67449 TIP3 14395 TIP3 OH2 OT -0.834000 15.9994 0 + 67450 TIP3 14395 TIP3 H1 HT 0.417000 1.00800 0 + 67451 TIP3 14395 TIP3 H2 HT 0.417000 1.00800 0 + 67452 TIP3 14396 TIP3 OH2 OT -0.834000 15.9994 0 + 67453 TIP3 14396 TIP3 H1 HT 0.417000 1.00800 0 + 67454 TIP3 14396 TIP3 H2 HT 0.417000 1.00800 0 + 67455 TIP3 14397 TIP3 OH2 OT -0.834000 15.9994 0 + 67456 TIP3 14397 TIP3 H1 HT 0.417000 1.00800 0 + 67457 TIP3 14397 TIP3 H2 HT 0.417000 1.00800 0 + 67458 TIP3 14398 TIP3 OH2 OT -0.834000 15.9994 0 + 67459 TIP3 14398 TIP3 H1 HT 0.417000 1.00800 0 + 67460 TIP3 14398 TIP3 H2 HT 0.417000 1.00800 0 + 67461 TIP3 14399 TIP3 OH2 OT -0.834000 15.9994 0 + 67462 TIP3 14399 TIP3 H1 HT 0.417000 1.00800 0 + 67463 TIP3 14399 TIP3 H2 HT 0.417000 1.00800 0 + 67464 TIP3 14400 TIP3 OH2 OT -0.834000 15.9994 0 + 67465 TIP3 14400 TIP3 H1 HT 0.417000 1.00800 0 + 67466 TIP3 14400 TIP3 H2 HT 0.417000 1.00800 0 + 67467 TIP3 14401 TIP3 OH2 OT -0.834000 15.9994 0 + 67468 TIP3 14401 TIP3 H1 HT 0.417000 1.00800 0 + 67469 TIP3 14401 TIP3 H2 HT 0.417000 1.00800 0 + 67470 TIP3 14402 TIP3 OH2 OT -0.834000 15.9994 0 + 67471 TIP3 14402 TIP3 H1 HT 0.417000 1.00800 0 + 67472 TIP3 14402 TIP3 H2 HT 0.417000 1.00800 0 + 67473 TIP3 14403 TIP3 OH2 OT -0.834000 15.9994 0 + 67474 TIP3 14403 TIP3 H1 HT 0.417000 1.00800 0 + 67475 TIP3 14403 TIP3 H2 HT 0.417000 1.00800 0 + 67476 TIP3 14404 TIP3 OH2 OT -0.834000 15.9994 0 + 67477 TIP3 14404 TIP3 H1 HT 0.417000 1.00800 0 + 67478 TIP3 14404 TIP3 H2 HT 0.417000 1.00800 0 + 67479 TIP3 14405 TIP3 OH2 OT -0.834000 15.9994 0 + 67480 TIP3 14405 TIP3 H1 HT 0.417000 1.00800 0 + 67481 TIP3 14405 TIP3 H2 HT 0.417000 1.00800 0 + 67482 TIP3 14406 TIP3 OH2 OT -0.834000 15.9994 0 + 67483 TIP3 14406 TIP3 H1 HT 0.417000 1.00800 0 + 67484 TIP3 14406 TIP3 H2 HT 0.417000 1.00800 0 + 67485 TIP3 14407 TIP3 OH2 OT -0.834000 15.9994 0 + 67486 TIP3 14407 TIP3 H1 HT 0.417000 1.00800 0 + 67487 TIP3 14407 TIP3 H2 HT 0.417000 1.00800 0 + 67488 TIP3 14408 TIP3 OH2 OT -0.834000 15.9994 0 + 67489 TIP3 14408 TIP3 H1 HT 0.417000 1.00800 0 + 67490 TIP3 14408 TIP3 H2 HT 0.417000 1.00800 0 + 67491 TIP3 14409 TIP3 OH2 OT -0.834000 15.9994 0 + 67492 TIP3 14409 TIP3 H1 HT 0.417000 1.00800 0 + 67493 TIP3 14409 TIP3 H2 HT 0.417000 1.00800 0 + 67494 TIP3 14410 TIP3 OH2 OT -0.834000 15.9994 0 + 67495 TIP3 14410 TIP3 H1 HT 0.417000 1.00800 0 + 67496 TIP3 14410 TIP3 H2 HT 0.417000 1.00800 0 + 67497 TIP3 14411 TIP3 OH2 OT -0.834000 15.9994 0 + 67498 TIP3 14411 TIP3 H1 HT 0.417000 1.00800 0 + 67499 TIP3 14411 TIP3 H2 HT 0.417000 1.00800 0 + 67500 TIP3 14412 TIP3 OH2 OT -0.834000 15.9994 0 + 67501 TIP3 14412 TIP3 H1 HT 0.417000 1.00800 0 + 67502 TIP3 14412 TIP3 H2 HT 0.417000 1.00800 0 + 67503 TIP3 14413 TIP3 OH2 OT -0.834000 15.9994 0 + 67504 TIP3 14413 TIP3 H1 HT 0.417000 1.00800 0 + 67505 TIP3 14413 TIP3 H2 HT 0.417000 1.00800 0 + 67506 TIP3 14414 TIP3 OH2 OT -0.834000 15.9994 0 + 67507 TIP3 14414 TIP3 H1 HT 0.417000 1.00800 0 + 67508 TIP3 14414 TIP3 H2 HT 0.417000 1.00800 0 + 67509 TIP3 14415 TIP3 OH2 OT -0.834000 15.9994 0 + 67510 TIP3 14415 TIP3 H1 HT 0.417000 1.00800 0 + 67511 TIP3 14415 TIP3 H2 HT 0.417000 1.00800 0 + 67512 TIP3 14416 TIP3 OH2 OT -0.834000 15.9994 0 + 67513 TIP3 14416 TIP3 H1 HT 0.417000 1.00800 0 + 67514 TIP3 14416 TIP3 H2 HT 0.417000 1.00800 0 + 67515 TIP3 14417 TIP3 OH2 OT -0.834000 15.9994 0 + 67516 TIP3 14417 TIP3 H1 HT 0.417000 1.00800 0 + 67517 TIP3 14417 TIP3 H2 HT 0.417000 1.00800 0 + 67518 TIP3 14418 TIP3 OH2 OT -0.834000 15.9994 0 + 67519 TIP3 14418 TIP3 H1 HT 0.417000 1.00800 0 + 67520 TIP3 14418 TIP3 H2 HT 0.417000 1.00800 0 + 67521 TIP3 14419 TIP3 OH2 OT -0.834000 15.9994 0 + 67522 TIP3 14419 TIP3 H1 HT 0.417000 1.00800 0 + 67523 TIP3 14419 TIP3 H2 HT 0.417000 1.00800 0 + 67524 TIP3 14420 TIP3 OH2 OT -0.834000 15.9994 0 + 67525 TIP3 14420 TIP3 H1 HT 0.417000 1.00800 0 + 67526 TIP3 14420 TIP3 H2 HT 0.417000 1.00800 0 + 67527 TIP3 14421 TIP3 OH2 OT -0.834000 15.9994 0 + 67528 TIP3 14421 TIP3 H1 HT 0.417000 1.00800 0 + 67529 TIP3 14421 TIP3 H2 HT 0.417000 1.00800 0 + 67530 TIP3 14422 TIP3 OH2 OT -0.834000 15.9994 0 + 67531 TIP3 14422 TIP3 H1 HT 0.417000 1.00800 0 + 67532 TIP3 14422 TIP3 H2 HT 0.417000 1.00800 0 + 67533 TIP3 14423 TIP3 OH2 OT -0.834000 15.9994 0 + 67534 TIP3 14423 TIP3 H1 HT 0.417000 1.00800 0 + 67535 TIP3 14423 TIP3 H2 HT 0.417000 1.00800 0 + 67536 TIP3 14424 TIP3 OH2 OT -0.834000 15.9994 0 + 67537 TIP3 14424 TIP3 H1 HT 0.417000 1.00800 0 + 67538 TIP3 14424 TIP3 H2 HT 0.417000 1.00800 0 + 67539 TIP3 14425 TIP3 OH2 OT -0.834000 15.9994 0 + 67540 TIP3 14425 TIP3 H1 HT 0.417000 1.00800 0 + 67541 TIP3 14425 TIP3 H2 HT 0.417000 1.00800 0 + 67542 TIP3 14426 TIP3 OH2 OT -0.834000 15.9994 0 + 67543 TIP3 14426 TIP3 H1 HT 0.417000 1.00800 0 + 67544 TIP3 14426 TIP3 H2 HT 0.417000 1.00800 0 + 67545 TIP3 14427 TIP3 OH2 OT -0.834000 15.9994 0 + 67546 TIP3 14427 TIP3 H1 HT 0.417000 1.00800 0 + 67547 TIP3 14427 TIP3 H2 HT 0.417000 1.00800 0 + 67548 TIP3 14428 TIP3 OH2 OT -0.834000 15.9994 0 + 67549 TIP3 14428 TIP3 H1 HT 0.417000 1.00800 0 + 67550 TIP3 14428 TIP3 H2 HT 0.417000 1.00800 0 + 67551 TIP3 14429 TIP3 OH2 OT -0.834000 15.9994 0 + 67552 TIP3 14429 TIP3 H1 HT 0.417000 1.00800 0 + 67553 TIP3 14429 TIP3 H2 HT 0.417000 1.00800 0 + 67554 TIP3 14430 TIP3 OH2 OT -0.834000 15.9994 0 + 67555 TIP3 14430 TIP3 H1 HT 0.417000 1.00800 0 + 67556 TIP3 14430 TIP3 H2 HT 0.417000 1.00800 0 + 67557 TIP3 14431 TIP3 OH2 OT -0.834000 15.9994 0 + 67558 TIP3 14431 TIP3 H1 HT 0.417000 1.00800 0 + 67559 TIP3 14431 TIP3 H2 HT 0.417000 1.00800 0 + 67560 TIP3 14432 TIP3 OH2 OT -0.834000 15.9994 0 + 67561 TIP3 14432 TIP3 H1 HT 0.417000 1.00800 0 + 67562 TIP3 14432 TIP3 H2 HT 0.417000 1.00800 0 + 67563 TIP3 14433 TIP3 OH2 OT -0.834000 15.9994 0 + 67564 TIP3 14433 TIP3 H1 HT 0.417000 1.00800 0 + 67565 TIP3 14433 TIP3 H2 HT 0.417000 1.00800 0 + 67566 TIP3 14434 TIP3 OH2 OT -0.834000 15.9994 0 + 67567 TIP3 14434 TIP3 H1 HT 0.417000 1.00800 0 + 67568 TIP3 14434 TIP3 H2 HT 0.417000 1.00800 0 + 67569 TIP3 14435 TIP3 OH2 OT -0.834000 15.9994 0 + 67570 TIP3 14435 TIP3 H1 HT 0.417000 1.00800 0 + 67571 TIP3 14435 TIP3 H2 HT 0.417000 1.00800 0 + 67572 TIP3 14436 TIP3 OH2 OT -0.834000 15.9994 0 + 67573 TIP3 14436 TIP3 H1 HT 0.417000 1.00800 0 + 67574 TIP3 14436 TIP3 H2 HT 0.417000 1.00800 0 + 67575 TIP3 14437 TIP3 OH2 OT -0.834000 15.9994 0 + 67576 TIP3 14437 TIP3 H1 HT 0.417000 1.00800 0 + 67577 TIP3 14437 TIP3 H2 HT 0.417000 1.00800 0 + 67578 TIP3 14438 TIP3 OH2 OT -0.834000 15.9994 0 + 67579 TIP3 14438 TIP3 H1 HT 0.417000 1.00800 0 + 67580 TIP3 14438 TIP3 H2 HT 0.417000 1.00800 0 + 67581 TIP3 14439 TIP3 OH2 OT -0.834000 15.9994 0 + 67582 TIP3 14439 TIP3 H1 HT 0.417000 1.00800 0 + 67583 TIP3 14439 TIP3 H2 HT 0.417000 1.00800 0 + 67584 TIP3 14440 TIP3 OH2 OT -0.834000 15.9994 0 + 67585 TIP3 14440 TIP3 H1 HT 0.417000 1.00800 0 + 67586 TIP3 14440 TIP3 H2 HT 0.417000 1.00800 0 + 67587 TIP3 14441 TIP3 OH2 OT -0.834000 15.9994 0 + 67588 TIP3 14441 TIP3 H1 HT 0.417000 1.00800 0 + 67589 TIP3 14441 TIP3 H2 HT 0.417000 1.00800 0 + 67590 TIP3 14442 TIP3 OH2 OT -0.834000 15.9994 0 + 67591 TIP3 14442 TIP3 H1 HT 0.417000 1.00800 0 + 67592 TIP3 14442 TIP3 H2 HT 0.417000 1.00800 0 + 67593 TIP3 14443 TIP3 OH2 OT -0.834000 15.9994 0 + 67594 TIP3 14443 TIP3 H1 HT 0.417000 1.00800 0 + 67595 TIP3 14443 TIP3 H2 HT 0.417000 1.00800 0 + 67596 TIP3 14444 TIP3 OH2 OT -0.834000 15.9994 0 + 67597 TIP3 14444 TIP3 H1 HT 0.417000 1.00800 0 + 67598 TIP3 14444 TIP3 H2 HT 0.417000 1.00800 0 + 67599 TIP3 14445 TIP3 OH2 OT -0.834000 15.9994 0 + 67600 TIP3 14445 TIP3 H1 HT 0.417000 1.00800 0 + 67601 TIP3 14445 TIP3 H2 HT 0.417000 1.00800 0 + 67602 TIP3 14446 TIP3 OH2 OT -0.834000 15.9994 0 + 67603 TIP3 14446 TIP3 H1 HT 0.417000 1.00800 0 + 67604 TIP3 14446 TIP3 H2 HT 0.417000 1.00800 0 + 67605 TIP3 14447 TIP3 OH2 OT -0.834000 15.9994 0 + 67606 TIP3 14447 TIP3 H1 HT 0.417000 1.00800 0 + 67607 TIP3 14447 TIP3 H2 HT 0.417000 1.00800 0 + 67608 TIP3 14448 TIP3 OH2 OT -0.834000 15.9994 0 + 67609 TIP3 14448 TIP3 H1 HT 0.417000 1.00800 0 + 67610 TIP3 14448 TIP3 H2 HT 0.417000 1.00800 0 + 67611 TIP3 14449 TIP3 OH2 OT -0.834000 15.9994 0 + 67612 TIP3 14449 TIP3 H1 HT 0.417000 1.00800 0 + 67613 TIP3 14449 TIP3 H2 HT 0.417000 1.00800 0 + 67614 TIP3 14450 TIP3 OH2 OT -0.834000 15.9994 0 + 67615 TIP3 14450 TIP3 H1 HT 0.417000 1.00800 0 + 67616 TIP3 14450 TIP3 H2 HT 0.417000 1.00800 0 + 67617 TIP3 14451 TIP3 OH2 OT -0.834000 15.9994 0 + 67618 TIP3 14451 TIP3 H1 HT 0.417000 1.00800 0 + 67619 TIP3 14451 TIP3 H2 HT 0.417000 1.00800 0 + 67620 TIP3 14452 TIP3 OH2 OT -0.834000 15.9994 0 + 67621 TIP3 14452 TIP3 H1 HT 0.417000 1.00800 0 + 67622 TIP3 14452 TIP3 H2 HT 0.417000 1.00800 0 + 67623 TIP3 14453 TIP3 OH2 OT -0.834000 15.9994 0 + 67624 TIP3 14453 TIP3 H1 HT 0.417000 1.00800 0 + 67625 TIP3 14453 TIP3 H2 HT 0.417000 1.00800 0 + 67626 TIP3 14454 TIP3 OH2 OT -0.834000 15.9994 0 + 67627 TIP3 14454 TIP3 H1 HT 0.417000 1.00800 0 + 67628 TIP3 14454 TIP3 H2 HT 0.417000 1.00800 0 + 67629 TIP3 14455 TIP3 OH2 OT -0.834000 15.9994 0 + 67630 TIP3 14455 TIP3 H1 HT 0.417000 1.00800 0 + 67631 TIP3 14455 TIP3 H2 HT 0.417000 1.00800 0 + 67632 TIP3 14456 TIP3 OH2 OT -0.834000 15.9994 0 + 67633 TIP3 14456 TIP3 H1 HT 0.417000 1.00800 0 + 67634 TIP3 14456 TIP3 H2 HT 0.417000 1.00800 0 + 67635 TIP3 14457 TIP3 OH2 OT -0.834000 15.9994 0 + 67636 TIP3 14457 TIP3 H1 HT 0.417000 1.00800 0 + 67637 TIP3 14457 TIP3 H2 HT 0.417000 1.00800 0 + 67638 TIP3 14458 TIP3 OH2 OT -0.834000 15.9994 0 + 67639 TIP3 14458 TIP3 H1 HT 0.417000 1.00800 0 + 67640 TIP3 14458 TIP3 H2 HT 0.417000 1.00800 0 + 67641 TIP3 14459 TIP3 OH2 OT -0.834000 15.9994 0 + 67642 TIP3 14459 TIP3 H1 HT 0.417000 1.00800 0 + 67643 TIP3 14459 TIP3 H2 HT 0.417000 1.00800 0 + 67644 TIP3 14460 TIP3 OH2 OT -0.834000 15.9994 0 + 67645 TIP3 14460 TIP3 H1 HT 0.417000 1.00800 0 + 67646 TIP3 14460 TIP3 H2 HT 0.417000 1.00800 0 + 67647 TIP3 14461 TIP3 OH2 OT -0.834000 15.9994 0 + 67648 TIP3 14461 TIP3 H1 HT 0.417000 1.00800 0 + 67649 TIP3 14461 TIP3 H2 HT 0.417000 1.00800 0 + 67650 TIP3 14462 TIP3 OH2 OT -0.834000 15.9994 0 + 67651 TIP3 14462 TIP3 H1 HT 0.417000 1.00800 0 + 67652 TIP3 14462 TIP3 H2 HT 0.417000 1.00800 0 + 67653 TIP3 14463 TIP3 OH2 OT -0.834000 15.9994 0 + 67654 TIP3 14463 TIP3 H1 HT 0.417000 1.00800 0 + 67655 TIP3 14463 TIP3 H2 HT 0.417000 1.00800 0 + 67656 TIP3 14464 TIP3 OH2 OT -0.834000 15.9994 0 + 67657 TIP3 14464 TIP3 H1 HT 0.417000 1.00800 0 + 67658 TIP3 14464 TIP3 H2 HT 0.417000 1.00800 0 + 67659 TIP3 14465 TIP3 OH2 OT -0.834000 15.9994 0 + 67660 TIP3 14465 TIP3 H1 HT 0.417000 1.00800 0 + 67661 TIP3 14465 TIP3 H2 HT 0.417000 1.00800 0 + 67662 TIP3 14466 TIP3 OH2 OT -0.834000 15.9994 0 + 67663 TIP3 14466 TIP3 H1 HT 0.417000 1.00800 0 + 67664 TIP3 14466 TIP3 H2 HT 0.417000 1.00800 0 + 67665 TIP3 14467 TIP3 OH2 OT -0.834000 15.9994 0 + 67666 TIP3 14467 TIP3 H1 HT 0.417000 1.00800 0 + 67667 TIP3 14467 TIP3 H2 HT 0.417000 1.00800 0 + 67668 TIP3 14468 TIP3 OH2 OT -0.834000 15.9994 0 + 67669 TIP3 14468 TIP3 H1 HT 0.417000 1.00800 0 + 67670 TIP3 14468 TIP3 H2 HT 0.417000 1.00800 0 + 67671 TIP3 14469 TIP3 OH2 OT -0.834000 15.9994 0 + 67672 TIP3 14469 TIP3 H1 HT 0.417000 1.00800 0 + 67673 TIP3 14469 TIP3 H2 HT 0.417000 1.00800 0 + 67674 TIP3 14470 TIP3 OH2 OT -0.834000 15.9994 0 + 67675 TIP3 14470 TIP3 H1 HT 0.417000 1.00800 0 + 67676 TIP3 14470 TIP3 H2 HT 0.417000 1.00800 0 + 67677 TIP3 14471 TIP3 OH2 OT -0.834000 15.9994 0 + 67678 TIP3 14471 TIP3 H1 HT 0.417000 1.00800 0 + 67679 TIP3 14471 TIP3 H2 HT 0.417000 1.00800 0 + 67680 TIP3 14472 TIP3 OH2 OT -0.834000 15.9994 0 + 67681 TIP3 14472 TIP3 H1 HT 0.417000 1.00800 0 + 67682 TIP3 14472 TIP3 H2 HT 0.417000 1.00800 0 + 67683 TIP3 14473 TIP3 OH2 OT -0.834000 15.9994 0 + 67684 TIP3 14473 TIP3 H1 HT 0.417000 1.00800 0 + 67685 TIP3 14473 TIP3 H2 HT 0.417000 1.00800 0 + 67686 TIP3 14474 TIP3 OH2 OT -0.834000 15.9994 0 + 67687 TIP3 14474 TIP3 H1 HT 0.417000 1.00800 0 + 67688 TIP3 14474 TIP3 H2 HT 0.417000 1.00800 0 + 67689 TIP3 14475 TIP3 OH2 OT -0.834000 15.9994 0 + 67690 TIP3 14475 TIP3 H1 HT 0.417000 1.00800 0 + 67691 TIP3 14475 TIP3 H2 HT 0.417000 1.00800 0 + 67692 TIP3 14476 TIP3 OH2 OT -0.834000 15.9994 0 + 67693 TIP3 14476 TIP3 H1 HT 0.417000 1.00800 0 + 67694 TIP3 14476 TIP3 H2 HT 0.417000 1.00800 0 + 67695 TIP3 14477 TIP3 OH2 OT -0.834000 15.9994 0 + 67696 TIP3 14477 TIP3 H1 HT 0.417000 1.00800 0 + 67697 TIP3 14477 TIP3 H2 HT 0.417000 1.00800 0 + 67698 TIP3 14478 TIP3 OH2 OT -0.834000 15.9994 0 + 67699 TIP3 14478 TIP3 H1 HT 0.417000 1.00800 0 + 67700 TIP3 14478 TIP3 H2 HT 0.417000 1.00800 0 + 67701 TIP3 14479 TIP3 OH2 OT -0.834000 15.9994 0 + 67702 TIP3 14479 TIP3 H1 HT 0.417000 1.00800 0 + 67703 TIP3 14479 TIP3 H2 HT 0.417000 1.00800 0 + 67704 TIP3 14480 TIP3 OH2 OT -0.834000 15.9994 0 + 67705 TIP3 14480 TIP3 H1 HT 0.417000 1.00800 0 + 67706 TIP3 14480 TIP3 H2 HT 0.417000 1.00800 0 + 67707 TIP3 14481 TIP3 OH2 OT -0.834000 15.9994 0 + 67708 TIP3 14481 TIP3 H1 HT 0.417000 1.00800 0 + 67709 TIP3 14481 TIP3 H2 HT 0.417000 1.00800 0 + 67710 TIP3 14482 TIP3 OH2 OT -0.834000 15.9994 0 + 67711 TIP3 14482 TIP3 H1 HT 0.417000 1.00800 0 + 67712 TIP3 14482 TIP3 H2 HT 0.417000 1.00800 0 + 67713 TIP3 14483 TIP3 OH2 OT -0.834000 15.9994 0 + 67714 TIP3 14483 TIP3 H1 HT 0.417000 1.00800 0 + 67715 TIP3 14483 TIP3 H2 HT 0.417000 1.00800 0 + 67716 TIP3 14484 TIP3 OH2 OT -0.834000 15.9994 0 + 67717 TIP3 14484 TIP3 H1 HT 0.417000 1.00800 0 + 67718 TIP3 14484 TIP3 H2 HT 0.417000 1.00800 0 + 67719 TIP3 14485 TIP3 OH2 OT -0.834000 15.9994 0 + 67720 TIP3 14485 TIP3 H1 HT 0.417000 1.00800 0 + 67721 TIP3 14485 TIP3 H2 HT 0.417000 1.00800 0 + 67722 TIP3 14486 TIP3 OH2 OT -0.834000 15.9994 0 + 67723 TIP3 14486 TIP3 H1 HT 0.417000 1.00800 0 + 67724 TIP3 14486 TIP3 H2 HT 0.417000 1.00800 0 + 67725 TIP3 14487 TIP3 OH2 OT -0.834000 15.9994 0 + 67726 TIP3 14487 TIP3 H1 HT 0.417000 1.00800 0 + 67727 TIP3 14487 TIP3 H2 HT 0.417000 1.00800 0 + 67728 TIP3 14488 TIP3 OH2 OT -0.834000 15.9994 0 + 67729 TIP3 14488 TIP3 H1 HT 0.417000 1.00800 0 + 67730 TIP3 14488 TIP3 H2 HT 0.417000 1.00800 0 + 67731 TIP3 14489 TIP3 OH2 OT -0.834000 15.9994 0 + 67732 TIP3 14489 TIP3 H1 HT 0.417000 1.00800 0 + 67733 TIP3 14489 TIP3 H2 HT 0.417000 1.00800 0 + 67734 TIP3 14490 TIP3 OH2 OT -0.834000 15.9994 0 + 67735 TIP3 14490 TIP3 H1 HT 0.417000 1.00800 0 + 67736 TIP3 14490 TIP3 H2 HT 0.417000 1.00800 0 + 67737 TIP3 14491 TIP3 OH2 OT -0.834000 15.9994 0 + 67738 TIP3 14491 TIP3 H1 HT 0.417000 1.00800 0 + 67739 TIP3 14491 TIP3 H2 HT 0.417000 1.00800 0 + 67740 TIP3 14492 TIP3 OH2 OT -0.834000 15.9994 0 + 67741 TIP3 14492 TIP3 H1 HT 0.417000 1.00800 0 + 67742 TIP3 14492 TIP3 H2 HT 0.417000 1.00800 0 + 67743 TIP3 14493 TIP3 OH2 OT -0.834000 15.9994 0 + 67744 TIP3 14493 TIP3 H1 HT 0.417000 1.00800 0 + 67745 TIP3 14493 TIP3 H2 HT 0.417000 1.00800 0 + 67746 TIP3 14494 TIP3 OH2 OT -0.834000 15.9994 0 + 67747 TIP3 14494 TIP3 H1 HT 0.417000 1.00800 0 + 67748 TIP3 14494 TIP3 H2 HT 0.417000 1.00800 0 + 67749 TIP3 14495 TIP3 OH2 OT -0.834000 15.9994 0 + 67750 TIP3 14495 TIP3 H1 HT 0.417000 1.00800 0 + 67751 TIP3 14495 TIP3 H2 HT 0.417000 1.00800 0 + 67752 TIP3 14496 TIP3 OH2 OT -0.834000 15.9994 0 + 67753 TIP3 14496 TIP3 H1 HT 0.417000 1.00800 0 + 67754 TIP3 14496 TIP3 H2 HT 0.417000 1.00800 0 + 67755 TIP3 14497 TIP3 OH2 OT -0.834000 15.9994 0 + 67756 TIP3 14497 TIP3 H1 HT 0.417000 1.00800 0 + 67757 TIP3 14497 TIP3 H2 HT 0.417000 1.00800 0 + 67758 TIP3 14498 TIP3 OH2 OT -0.834000 15.9994 0 + 67759 TIP3 14498 TIP3 H1 HT 0.417000 1.00800 0 + 67760 TIP3 14498 TIP3 H2 HT 0.417000 1.00800 0 + 67761 TIP3 14499 TIP3 OH2 OT -0.834000 15.9994 0 + 67762 TIP3 14499 TIP3 H1 HT 0.417000 1.00800 0 + 67763 TIP3 14499 TIP3 H2 HT 0.417000 1.00800 0 + 67764 TIP3 14500 TIP3 OH2 OT -0.834000 15.9994 0 + 67765 TIP3 14500 TIP3 H1 HT 0.417000 1.00800 0 + 67766 TIP3 14500 TIP3 H2 HT 0.417000 1.00800 0 + 67767 TIP3 14501 TIP3 OH2 OT -0.834000 15.9994 0 + 67768 TIP3 14501 TIP3 H1 HT 0.417000 1.00800 0 + 67769 TIP3 14501 TIP3 H2 HT 0.417000 1.00800 0 + 67770 TIP3 14502 TIP3 OH2 OT -0.834000 15.9994 0 + 67771 TIP3 14502 TIP3 H1 HT 0.417000 1.00800 0 + 67772 TIP3 14502 TIP3 H2 HT 0.417000 1.00800 0 + 67773 TIP3 14503 TIP3 OH2 OT -0.834000 15.9994 0 + 67774 TIP3 14503 TIP3 H1 HT 0.417000 1.00800 0 + 67775 TIP3 14503 TIP3 H2 HT 0.417000 1.00800 0 + 67776 TIP3 14504 TIP3 OH2 OT -0.834000 15.9994 0 + 67777 TIP3 14504 TIP3 H1 HT 0.417000 1.00800 0 + 67778 TIP3 14504 TIP3 H2 HT 0.417000 1.00800 0 + 67779 TIP3 14505 TIP3 OH2 OT -0.834000 15.9994 0 + 67780 TIP3 14505 TIP3 H1 HT 0.417000 1.00800 0 + 67781 TIP3 14505 TIP3 H2 HT 0.417000 1.00800 0 + 67782 TIP3 14506 TIP3 OH2 OT -0.834000 15.9994 0 + 67783 TIP3 14506 TIP3 H1 HT 0.417000 1.00800 0 + 67784 TIP3 14506 TIP3 H2 HT 0.417000 1.00800 0 + 67785 TIP3 14507 TIP3 OH2 OT -0.834000 15.9994 0 + 67786 TIP3 14507 TIP3 H1 HT 0.417000 1.00800 0 + 67787 TIP3 14507 TIP3 H2 HT 0.417000 1.00800 0 + 67788 TIP3 14508 TIP3 OH2 OT -0.834000 15.9994 0 + 67789 TIP3 14508 TIP3 H1 HT 0.417000 1.00800 0 + 67790 TIP3 14508 TIP3 H2 HT 0.417000 1.00800 0 + 67791 TIP3 14509 TIP3 OH2 OT -0.834000 15.9994 0 + 67792 TIP3 14509 TIP3 H1 HT 0.417000 1.00800 0 + 67793 TIP3 14509 TIP3 H2 HT 0.417000 1.00800 0 + 67794 TIP3 14510 TIP3 OH2 OT -0.834000 15.9994 0 + 67795 TIP3 14510 TIP3 H1 HT 0.417000 1.00800 0 + 67796 TIP3 14510 TIP3 H2 HT 0.417000 1.00800 0 + 67797 TIP3 14511 TIP3 OH2 OT -0.834000 15.9994 0 + 67798 TIP3 14511 TIP3 H1 HT 0.417000 1.00800 0 + 67799 TIP3 14511 TIP3 H2 HT 0.417000 1.00800 0 + 67800 TIP3 14512 TIP3 OH2 OT -0.834000 15.9994 0 + 67801 TIP3 14512 TIP3 H1 HT 0.417000 1.00800 0 + 67802 TIP3 14512 TIP3 H2 HT 0.417000 1.00800 0 + 67803 TIP3 14513 TIP3 OH2 OT -0.834000 15.9994 0 + 67804 TIP3 14513 TIP3 H1 HT 0.417000 1.00800 0 + 67805 TIP3 14513 TIP3 H2 HT 0.417000 1.00800 0 + 67806 TIP3 14514 TIP3 OH2 OT -0.834000 15.9994 0 + 67807 TIP3 14514 TIP3 H1 HT 0.417000 1.00800 0 + 67808 TIP3 14514 TIP3 H2 HT 0.417000 1.00800 0 + 67809 TIP3 14515 TIP3 OH2 OT -0.834000 15.9994 0 + 67810 TIP3 14515 TIP3 H1 HT 0.417000 1.00800 0 + 67811 TIP3 14515 TIP3 H2 HT 0.417000 1.00800 0 + 67812 TIP3 14516 TIP3 OH2 OT -0.834000 15.9994 0 + 67813 TIP3 14516 TIP3 H1 HT 0.417000 1.00800 0 + 67814 TIP3 14516 TIP3 H2 HT 0.417000 1.00800 0 + 67815 TIP3 14517 TIP3 OH2 OT -0.834000 15.9994 0 + 67816 TIP3 14517 TIP3 H1 HT 0.417000 1.00800 0 + 67817 TIP3 14517 TIP3 H2 HT 0.417000 1.00800 0 + 67818 TIP3 14518 TIP3 OH2 OT -0.834000 15.9994 0 + 67819 TIP3 14518 TIP3 H1 HT 0.417000 1.00800 0 + 67820 TIP3 14518 TIP3 H2 HT 0.417000 1.00800 0 + 67821 TIP3 14519 TIP3 OH2 OT -0.834000 15.9994 0 + 67822 TIP3 14519 TIP3 H1 HT 0.417000 1.00800 0 + 67823 TIP3 14519 TIP3 H2 HT 0.417000 1.00800 0 + 67824 TIP3 14520 TIP3 OH2 OT -0.834000 15.9994 0 + 67825 TIP3 14520 TIP3 H1 HT 0.417000 1.00800 0 + 67826 TIP3 14520 TIP3 H2 HT 0.417000 1.00800 0 + 67827 TIP3 14521 TIP3 OH2 OT -0.834000 15.9994 0 + 67828 TIP3 14521 TIP3 H1 HT 0.417000 1.00800 0 + 67829 TIP3 14521 TIP3 H2 HT 0.417000 1.00800 0 + 67830 TIP3 14522 TIP3 OH2 OT -0.834000 15.9994 0 + 67831 TIP3 14522 TIP3 H1 HT 0.417000 1.00800 0 + 67832 TIP3 14522 TIP3 H2 HT 0.417000 1.00800 0 + 67833 TIP3 14523 TIP3 OH2 OT -0.834000 15.9994 0 + 67834 TIP3 14523 TIP3 H1 HT 0.417000 1.00800 0 + 67835 TIP3 14523 TIP3 H2 HT 0.417000 1.00800 0 + 67836 TIP3 14524 TIP3 OH2 OT -0.834000 15.9994 0 + 67837 TIP3 14524 TIP3 H1 HT 0.417000 1.00800 0 + 67838 TIP3 14524 TIP3 H2 HT 0.417000 1.00800 0 + 67839 TIP3 14525 TIP3 OH2 OT -0.834000 15.9994 0 + 67840 TIP3 14525 TIP3 H1 HT 0.417000 1.00800 0 + 67841 TIP3 14525 TIP3 H2 HT 0.417000 1.00800 0 + 67842 TIP3 14526 TIP3 OH2 OT -0.834000 15.9994 0 + 67843 TIP3 14526 TIP3 H1 HT 0.417000 1.00800 0 + 67844 TIP3 14526 TIP3 H2 HT 0.417000 1.00800 0 + 67845 TIP3 14527 TIP3 OH2 OT -0.834000 15.9994 0 + 67846 TIP3 14527 TIP3 H1 HT 0.417000 1.00800 0 + 67847 TIP3 14527 TIP3 H2 HT 0.417000 1.00800 0 + 67848 TIP3 14528 TIP3 OH2 OT -0.834000 15.9994 0 + 67849 TIP3 14528 TIP3 H1 HT 0.417000 1.00800 0 + 67850 TIP3 14528 TIP3 H2 HT 0.417000 1.00800 0 + 67851 TIP3 14529 TIP3 OH2 OT -0.834000 15.9994 0 + 67852 TIP3 14529 TIP3 H1 HT 0.417000 1.00800 0 + 67853 TIP3 14529 TIP3 H2 HT 0.417000 1.00800 0 + 67854 TIP3 14530 TIP3 OH2 OT -0.834000 15.9994 0 + 67855 TIP3 14530 TIP3 H1 HT 0.417000 1.00800 0 + 67856 TIP3 14530 TIP3 H2 HT 0.417000 1.00800 0 + 67857 TIP3 14531 TIP3 OH2 OT -0.834000 15.9994 0 + 67858 TIP3 14531 TIP3 H1 HT 0.417000 1.00800 0 + 67859 TIP3 14531 TIP3 H2 HT 0.417000 1.00800 0 + 67860 TIP3 14532 TIP3 OH2 OT -0.834000 15.9994 0 + 67861 TIP3 14532 TIP3 H1 HT 0.417000 1.00800 0 + 67862 TIP3 14532 TIP3 H2 HT 0.417000 1.00800 0 + 67863 TIP3 14533 TIP3 OH2 OT -0.834000 15.9994 0 + 67864 TIP3 14533 TIP3 H1 HT 0.417000 1.00800 0 + 67865 TIP3 14533 TIP3 H2 HT 0.417000 1.00800 0 + 67866 TIP3 14534 TIP3 OH2 OT -0.834000 15.9994 0 + 67867 TIP3 14534 TIP3 H1 HT 0.417000 1.00800 0 + 67868 TIP3 14534 TIP3 H2 HT 0.417000 1.00800 0 + 67869 TIP3 14535 TIP3 OH2 OT -0.834000 15.9994 0 + 67870 TIP3 14535 TIP3 H1 HT 0.417000 1.00800 0 + 67871 TIP3 14535 TIP3 H2 HT 0.417000 1.00800 0 + 67872 TIP3 14536 TIP3 OH2 OT -0.834000 15.9994 0 + 67873 TIP3 14536 TIP3 H1 HT 0.417000 1.00800 0 + 67874 TIP3 14536 TIP3 H2 HT 0.417000 1.00800 0 + 67875 TIP3 14537 TIP3 OH2 OT -0.834000 15.9994 0 + 67876 TIP3 14537 TIP3 H1 HT 0.417000 1.00800 0 + 67877 TIP3 14537 TIP3 H2 HT 0.417000 1.00800 0 + 67878 TIP3 14538 TIP3 OH2 OT -0.834000 15.9994 0 + 67879 TIP3 14538 TIP3 H1 HT 0.417000 1.00800 0 + 67880 TIP3 14538 TIP3 H2 HT 0.417000 1.00800 0 + 67881 TIP3 14539 TIP3 OH2 OT -0.834000 15.9994 0 + 67882 TIP3 14539 TIP3 H1 HT 0.417000 1.00800 0 + 67883 TIP3 14539 TIP3 H2 HT 0.417000 1.00800 0 + 67884 TIP3 14540 TIP3 OH2 OT -0.834000 15.9994 0 + 67885 TIP3 14540 TIP3 H1 HT 0.417000 1.00800 0 + 67886 TIP3 14540 TIP3 H2 HT 0.417000 1.00800 0 + 67887 TIP3 14541 TIP3 OH2 OT -0.834000 15.9994 0 + 67888 TIP3 14541 TIP3 H1 HT 0.417000 1.00800 0 + 67889 TIP3 14541 TIP3 H2 HT 0.417000 1.00800 0 + 67890 TIP3 14542 TIP3 OH2 OT -0.834000 15.9994 0 + 67891 TIP3 14542 TIP3 H1 HT 0.417000 1.00800 0 + 67892 TIP3 14542 TIP3 H2 HT 0.417000 1.00800 0 + 67893 TIP3 14543 TIP3 OH2 OT -0.834000 15.9994 0 + 67894 TIP3 14543 TIP3 H1 HT 0.417000 1.00800 0 + 67895 TIP3 14543 TIP3 H2 HT 0.417000 1.00800 0 + 67896 TIP3 14544 TIP3 OH2 OT -0.834000 15.9994 0 + 67897 TIP3 14544 TIP3 H1 HT 0.417000 1.00800 0 + 67898 TIP3 14544 TIP3 H2 HT 0.417000 1.00800 0 + 67899 TIP3 14545 TIP3 OH2 OT -0.834000 15.9994 0 + 67900 TIP3 14545 TIP3 H1 HT 0.417000 1.00800 0 + 67901 TIP3 14545 TIP3 H2 HT 0.417000 1.00800 0 + 67902 TIP3 14546 TIP3 OH2 OT -0.834000 15.9994 0 + 67903 TIP3 14546 TIP3 H1 HT 0.417000 1.00800 0 + 67904 TIP3 14546 TIP3 H2 HT 0.417000 1.00800 0 + 67905 TIP3 14547 TIP3 OH2 OT -0.834000 15.9994 0 + 67906 TIP3 14547 TIP3 H1 HT 0.417000 1.00800 0 + 67907 TIP3 14547 TIP3 H2 HT 0.417000 1.00800 0 + 67908 TIP3 14548 TIP3 OH2 OT -0.834000 15.9994 0 + 67909 TIP3 14548 TIP3 H1 HT 0.417000 1.00800 0 + 67910 TIP3 14548 TIP3 H2 HT 0.417000 1.00800 0 + 67911 TIP3 14549 TIP3 OH2 OT -0.834000 15.9994 0 + 67912 TIP3 14549 TIP3 H1 HT 0.417000 1.00800 0 + 67913 TIP3 14549 TIP3 H2 HT 0.417000 1.00800 0 + 67914 TIP3 14550 TIP3 OH2 OT -0.834000 15.9994 0 + 67915 TIP3 14550 TIP3 H1 HT 0.417000 1.00800 0 + 67916 TIP3 14550 TIP3 H2 HT 0.417000 1.00800 0 + 67917 TIP3 14551 TIP3 OH2 OT -0.834000 15.9994 0 + 67918 TIP3 14551 TIP3 H1 HT 0.417000 1.00800 0 + 67919 TIP3 14551 TIP3 H2 HT 0.417000 1.00800 0 + 67920 TIP3 14552 TIP3 OH2 OT -0.834000 15.9994 0 + 67921 TIP3 14552 TIP3 H1 HT 0.417000 1.00800 0 + 67922 TIP3 14552 TIP3 H2 HT 0.417000 1.00800 0 + 67923 TIP3 14553 TIP3 OH2 OT -0.834000 15.9994 0 + 67924 TIP3 14553 TIP3 H1 HT 0.417000 1.00800 0 + 67925 TIP3 14553 TIP3 H2 HT 0.417000 1.00800 0 + 67926 TIP3 14554 TIP3 OH2 OT -0.834000 15.9994 0 + 67927 TIP3 14554 TIP3 H1 HT 0.417000 1.00800 0 + 67928 TIP3 14554 TIP3 H2 HT 0.417000 1.00800 0 + 67929 TIP3 14555 TIP3 OH2 OT -0.834000 15.9994 0 + 67930 TIP3 14555 TIP3 H1 HT 0.417000 1.00800 0 + 67931 TIP3 14555 TIP3 H2 HT 0.417000 1.00800 0 + 67932 TIP3 14556 TIP3 OH2 OT -0.834000 15.9994 0 + 67933 TIP3 14556 TIP3 H1 HT 0.417000 1.00800 0 + 67934 TIP3 14556 TIP3 H2 HT 0.417000 1.00800 0 + 67935 TIP3 14557 TIP3 OH2 OT -0.834000 15.9994 0 + 67936 TIP3 14557 TIP3 H1 HT 0.417000 1.00800 0 + 67937 TIP3 14557 TIP3 H2 HT 0.417000 1.00800 0 + 67938 TIP3 14558 TIP3 OH2 OT -0.834000 15.9994 0 + 67939 TIP3 14558 TIP3 H1 HT 0.417000 1.00800 0 + 67940 TIP3 14558 TIP3 H2 HT 0.417000 1.00800 0 + 67941 TIP3 14559 TIP3 OH2 OT -0.834000 15.9994 0 + 67942 TIP3 14559 TIP3 H1 HT 0.417000 1.00800 0 + 67943 TIP3 14559 TIP3 H2 HT 0.417000 1.00800 0 + 67944 TIP3 14560 TIP3 OH2 OT -0.834000 15.9994 0 + 67945 TIP3 14560 TIP3 H1 HT 0.417000 1.00800 0 + 67946 TIP3 14560 TIP3 H2 HT 0.417000 1.00800 0 + 67947 TIP3 14561 TIP3 OH2 OT -0.834000 15.9994 0 + 67948 TIP3 14561 TIP3 H1 HT 0.417000 1.00800 0 + 67949 TIP3 14561 TIP3 H2 HT 0.417000 1.00800 0 + 67950 TIP3 14562 TIP3 OH2 OT -0.834000 15.9994 0 + 67951 TIP3 14562 TIP3 H1 HT 0.417000 1.00800 0 + 67952 TIP3 14562 TIP3 H2 HT 0.417000 1.00800 0 + 67953 TIP3 14563 TIP3 OH2 OT -0.834000 15.9994 0 + 67954 TIP3 14563 TIP3 H1 HT 0.417000 1.00800 0 + 67955 TIP3 14563 TIP3 H2 HT 0.417000 1.00800 0 + 67956 TIP3 14564 TIP3 OH2 OT -0.834000 15.9994 0 + 67957 TIP3 14564 TIP3 H1 HT 0.417000 1.00800 0 + 67958 TIP3 14564 TIP3 H2 HT 0.417000 1.00800 0 + 67959 TIP3 14565 TIP3 OH2 OT -0.834000 15.9994 0 + 67960 TIP3 14565 TIP3 H1 HT 0.417000 1.00800 0 + 67961 TIP3 14565 TIP3 H2 HT 0.417000 1.00800 0 + 67962 TIP3 14566 TIP3 OH2 OT -0.834000 15.9994 0 + 67963 TIP3 14566 TIP3 H1 HT 0.417000 1.00800 0 + 67964 TIP3 14566 TIP3 H2 HT 0.417000 1.00800 0 + 67965 TIP3 14567 TIP3 OH2 OT -0.834000 15.9994 0 + 67966 TIP3 14567 TIP3 H1 HT 0.417000 1.00800 0 + 67967 TIP3 14567 TIP3 H2 HT 0.417000 1.00800 0 + 67968 TIP3 14568 TIP3 OH2 OT -0.834000 15.9994 0 + 67969 TIP3 14568 TIP3 H1 HT 0.417000 1.00800 0 + 67970 TIP3 14568 TIP3 H2 HT 0.417000 1.00800 0 + 67971 TIP3 14569 TIP3 OH2 OT -0.834000 15.9994 0 + 67972 TIP3 14569 TIP3 H1 HT 0.417000 1.00800 0 + 67973 TIP3 14569 TIP3 H2 HT 0.417000 1.00800 0 + 67974 TIP3 14570 TIP3 OH2 OT -0.834000 15.9994 0 + 67975 TIP3 14570 TIP3 H1 HT 0.417000 1.00800 0 + 67976 TIP3 14570 TIP3 H2 HT 0.417000 1.00800 0 + 67977 TIP3 14571 TIP3 OH2 OT -0.834000 15.9994 0 + 67978 TIP3 14571 TIP3 H1 HT 0.417000 1.00800 0 + 67979 TIP3 14571 TIP3 H2 HT 0.417000 1.00800 0 + 67980 TIP3 14572 TIP3 OH2 OT -0.834000 15.9994 0 + 67981 TIP3 14572 TIP3 H1 HT 0.417000 1.00800 0 + 67982 TIP3 14572 TIP3 H2 HT 0.417000 1.00800 0 + 67983 TIP3 14573 TIP3 OH2 OT -0.834000 15.9994 0 + 67984 TIP3 14573 TIP3 H1 HT 0.417000 1.00800 0 + 67985 TIP3 14573 TIP3 H2 HT 0.417000 1.00800 0 + 67986 TIP3 14574 TIP3 OH2 OT -0.834000 15.9994 0 + 67987 TIP3 14574 TIP3 H1 HT 0.417000 1.00800 0 + 67988 TIP3 14574 TIP3 H2 HT 0.417000 1.00800 0 + 67989 TIP3 14575 TIP3 OH2 OT -0.834000 15.9994 0 + 67990 TIP3 14575 TIP3 H1 HT 0.417000 1.00800 0 + 67991 TIP3 14575 TIP3 H2 HT 0.417000 1.00800 0 + 67992 TIP3 14576 TIP3 OH2 OT -0.834000 15.9994 0 + 67993 TIP3 14576 TIP3 H1 HT 0.417000 1.00800 0 + 67994 TIP3 14576 TIP3 H2 HT 0.417000 1.00800 0 + 67995 TIP3 14577 TIP3 OH2 OT -0.834000 15.9994 0 + 67996 TIP3 14577 TIP3 H1 HT 0.417000 1.00800 0 + 67997 TIP3 14577 TIP3 H2 HT 0.417000 1.00800 0 + 67998 TIP3 14578 TIP3 OH2 OT -0.834000 15.9994 0 + 67999 TIP3 14578 TIP3 H1 HT 0.417000 1.00800 0 + 68000 TIP3 14578 TIP3 H2 HT 0.417000 1.00800 0 + 68001 TIP3 14579 TIP3 OH2 OT -0.834000 15.9994 0 + 68002 TIP3 14579 TIP3 H1 HT 0.417000 1.00800 0 + 68003 TIP3 14579 TIP3 H2 HT 0.417000 1.00800 0 + 68004 TIP3 14580 TIP3 OH2 OT -0.834000 15.9994 0 + 68005 TIP3 14580 TIP3 H1 HT 0.417000 1.00800 0 + 68006 TIP3 14580 TIP3 H2 HT 0.417000 1.00800 0 + 68007 TIP3 14581 TIP3 OH2 OT -0.834000 15.9994 0 + 68008 TIP3 14581 TIP3 H1 HT 0.417000 1.00800 0 + 68009 TIP3 14581 TIP3 H2 HT 0.417000 1.00800 0 + 68010 TIP3 14582 TIP3 OH2 OT -0.834000 15.9994 0 + 68011 TIP3 14582 TIP3 H1 HT 0.417000 1.00800 0 + 68012 TIP3 14582 TIP3 H2 HT 0.417000 1.00800 0 + 68013 TIP3 14583 TIP3 OH2 OT -0.834000 15.9994 0 + 68014 TIP3 14583 TIP3 H1 HT 0.417000 1.00800 0 + 68015 TIP3 14583 TIP3 H2 HT 0.417000 1.00800 0 + 68016 TIP3 14584 TIP3 OH2 OT -0.834000 15.9994 0 + 68017 TIP3 14584 TIP3 H1 HT 0.417000 1.00800 0 + 68018 TIP3 14584 TIP3 H2 HT 0.417000 1.00800 0 + 68019 TIP3 14585 TIP3 OH2 OT -0.834000 15.9994 0 + 68020 TIP3 14585 TIP3 H1 HT 0.417000 1.00800 0 + 68021 TIP3 14585 TIP3 H2 HT 0.417000 1.00800 0 + 68022 TIP3 14586 TIP3 OH2 OT -0.834000 15.9994 0 + 68023 TIP3 14586 TIP3 H1 HT 0.417000 1.00800 0 + 68024 TIP3 14586 TIP3 H2 HT 0.417000 1.00800 0 + 68025 TIP3 14587 TIP3 OH2 OT -0.834000 15.9994 0 + 68026 TIP3 14587 TIP3 H1 HT 0.417000 1.00800 0 + 68027 TIP3 14587 TIP3 H2 HT 0.417000 1.00800 0 + 68028 TIP3 14588 TIP3 OH2 OT -0.834000 15.9994 0 + 68029 TIP3 14588 TIP3 H1 HT 0.417000 1.00800 0 + 68030 TIP3 14588 TIP3 H2 HT 0.417000 1.00800 0 + 68031 TIP3 14589 TIP3 OH2 OT -0.834000 15.9994 0 + 68032 TIP3 14589 TIP3 H1 HT 0.417000 1.00800 0 + 68033 TIP3 14589 TIP3 H2 HT 0.417000 1.00800 0 + 68034 TIP3 14590 TIP3 OH2 OT -0.834000 15.9994 0 + 68035 TIP3 14590 TIP3 H1 HT 0.417000 1.00800 0 + 68036 TIP3 14590 TIP3 H2 HT 0.417000 1.00800 0 + 68037 TIP3 14591 TIP3 OH2 OT -0.834000 15.9994 0 + 68038 TIP3 14591 TIP3 H1 HT 0.417000 1.00800 0 + 68039 TIP3 14591 TIP3 H2 HT 0.417000 1.00800 0 + 68040 TIP3 14592 TIP3 OH2 OT -0.834000 15.9994 0 + 68041 TIP3 14592 TIP3 H1 HT 0.417000 1.00800 0 + 68042 TIP3 14592 TIP3 H2 HT 0.417000 1.00800 0 + 68043 TIP3 14593 TIP3 OH2 OT -0.834000 15.9994 0 + 68044 TIP3 14593 TIP3 H1 HT 0.417000 1.00800 0 + 68045 TIP3 14593 TIP3 H2 HT 0.417000 1.00800 0 + 68046 TIP3 14594 TIP3 OH2 OT -0.834000 15.9994 0 + 68047 TIP3 14594 TIP3 H1 HT 0.417000 1.00800 0 + 68048 TIP3 14594 TIP3 H2 HT 0.417000 1.00800 0 + 68049 TIP3 14595 TIP3 OH2 OT -0.834000 15.9994 0 + 68050 TIP3 14595 TIP3 H1 HT 0.417000 1.00800 0 + 68051 TIP3 14595 TIP3 H2 HT 0.417000 1.00800 0 + 68052 TIP3 14596 TIP3 OH2 OT -0.834000 15.9994 0 + 68053 TIP3 14596 TIP3 H1 HT 0.417000 1.00800 0 + 68054 TIP3 14596 TIP3 H2 HT 0.417000 1.00800 0 + 68055 TIP3 14597 TIP3 OH2 OT -0.834000 15.9994 0 + 68056 TIP3 14597 TIP3 H1 HT 0.417000 1.00800 0 + 68057 TIP3 14597 TIP3 H2 HT 0.417000 1.00800 0 + 68058 TIP3 14598 TIP3 OH2 OT -0.834000 15.9994 0 + 68059 TIP3 14598 TIP3 H1 HT 0.417000 1.00800 0 + 68060 TIP3 14598 TIP3 H2 HT 0.417000 1.00800 0 + 68061 TIP3 14599 TIP3 OH2 OT -0.834000 15.9994 0 + 68062 TIP3 14599 TIP3 H1 HT 0.417000 1.00800 0 + 68063 TIP3 14599 TIP3 H2 HT 0.417000 1.00800 0 + 68064 TIP3 14600 TIP3 OH2 OT -0.834000 15.9994 0 + 68065 TIP3 14600 TIP3 H1 HT 0.417000 1.00800 0 + 68066 TIP3 14600 TIP3 H2 HT 0.417000 1.00800 0 + 68067 TIP3 14601 TIP3 OH2 OT -0.834000 15.9994 0 + 68068 TIP3 14601 TIP3 H1 HT 0.417000 1.00800 0 + 68069 TIP3 14601 TIP3 H2 HT 0.417000 1.00800 0 + 68070 TIP3 14602 TIP3 OH2 OT -0.834000 15.9994 0 + 68071 TIP3 14602 TIP3 H1 HT 0.417000 1.00800 0 + 68072 TIP3 14602 TIP3 H2 HT 0.417000 1.00800 0 + 68073 TIP3 14603 TIP3 OH2 OT -0.834000 15.9994 0 + 68074 TIP3 14603 TIP3 H1 HT 0.417000 1.00800 0 + 68075 TIP3 14603 TIP3 H2 HT 0.417000 1.00800 0 + 68076 TIP3 14604 TIP3 OH2 OT -0.834000 15.9994 0 + 68077 TIP3 14604 TIP3 H1 HT 0.417000 1.00800 0 + 68078 TIP3 14604 TIP3 H2 HT 0.417000 1.00800 0 + 68079 TIP3 14605 TIP3 OH2 OT -0.834000 15.9994 0 + 68080 TIP3 14605 TIP3 H1 HT 0.417000 1.00800 0 + 68081 TIP3 14605 TIP3 H2 HT 0.417000 1.00800 0 + 68082 TIP3 14606 TIP3 OH2 OT -0.834000 15.9994 0 + 68083 TIP3 14606 TIP3 H1 HT 0.417000 1.00800 0 + 68084 TIP3 14606 TIP3 H2 HT 0.417000 1.00800 0 + 68085 TIP3 14607 TIP3 OH2 OT -0.834000 15.9994 0 + 68086 TIP3 14607 TIP3 H1 HT 0.417000 1.00800 0 + 68087 TIP3 14607 TIP3 H2 HT 0.417000 1.00800 0 + 68088 TIP3 14608 TIP3 OH2 OT -0.834000 15.9994 0 + 68089 TIP3 14608 TIP3 H1 HT 0.417000 1.00800 0 + 68090 TIP3 14608 TIP3 H2 HT 0.417000 1.00800 0 + 68091 TIP3 14609 TIP3 OH2 OT -0.834000 15.9994 0 + 68092 TIP3 14609 TIP3 H1 HT 0.417000 1.00800 0 + 68093 TIP3 14609 TIP3 H2 HT 0.417000 1.00800 0 + 68094 TIP3 14610 TIP3 OH2 OT -0.834000 15.9994 0 + 68095 TIP3 14610 TIP3 H1 HT 0.417000 1.00800 0 + 68096 TIP3 14610 TIP3 H2 HT 0.417000 1.00800 0 + 68097 TIP3 14611 TIP3 OH2 OT -0.834000 15.9994 0 + 68098 TIP3 14611 TIP3 H1 HT 0.417000 1.00800 0 + 68099 TIP3 14611 TIP3 H2 HT 0.417000 1.00800 0 + 68100 TIP3 14612 TIP3 OH2 OT -0.834000 15.9994 0 + 68101 TIP3 14612 TIP3 H1 HT 0.417000 1.00800 0 + 68102 TIP3 14612 TIP3 H2 HT 0.417000 1.00800 0 + 68103 TIP3 14613 TIP3 OH2 OT -0.834000 15.9994 0 + 68104 TIP3 14613 TIP3 H1 HT 0.417000 1.00800 0 + 68105 TIP3 14613 TIP3 H2 HT 0.417000 1.00800 0 + 68106 TIP3 14614 TIP3 OH2 OT -0.834000 15.9994 0 + 68107 TIP3 14614 TIP3 H1 HT 0.417000 1.00800 0 + 68108 TIP3 14614 TIP3 H2 HT 0.417000 1.00800 0 + 68109 TIP3 14615 TIP3 OH2 OT -0.834000 15.9994 0 + 68110 TIP3 14615 TIP3 H1 HT 0.417000 1.00800 0 + 68111 TIP3 14615 TIP3 H2 HT 0.417000 1.00800 0 + 68112 TIP3 14616 TIP3 OH2 OT -0.834000 15.9994 0 + 68113 TIP3 14616 TIP3 H1 HT 0.417000 1.00800 0 + 68114 TIP3 14616 TIP3 H2 HT 0.417000 1.00800 0 + 68115 TIP3 14617 TIP3 OH2 OT -0.834000 15.9994 0 + 68116 TIP3 14617 TIP3 H1 HT 0.417000 1.00800 0 + 68117 TIP3 14617 TIP3 H2 HT 0.417000 1.00800 0 + 68118 TIP3 14618 TIP3 OH2 OT -0.834000 15.9994 0 + 68119 TIP3 14618 TIP3 H1 HT 0.417000 1.00800 0 + 68120 TIP3 14618 TIP3 H2 HT 0.417000 1.00800 0 + 68121 TIP3 14619 TIP3 OH2 OT -0.834000 15.9994 0 + 68122 TIP3 14619 TIP3 H1 HT 0.417000 1.00800 0 + 68123 TIP3 14619 TIP3 H2 HT 0.417000 1.00800 0 + 68124 TIP3 14620 TIP3 OH2 OT -0.834000 15.9994 0 + 68125 TIP3 14620 TIP3 H1 HT 0.417000 1.00800 0 + 68126 TIP3 14620 TIP3 H2 HT 0.417000 1.00800 0 + 68127 TIP3 14621 TIP3 OH2 OT -0.834000 15.9994 0 + 68128 TIP3 14621 TIP3 H1 HT 0.417000 1.00800 0 + 68129 TIP3 14621 TIP3 H2 HT 0.417000 1.00800 0 + 68130 TIP3 14622 TIP3 OH2 OT -0.834000 15.9994 0 + 68131 TIP3 14622 TIP3 H1 HT 0.417000 1.00800 0 + 68132 TIP3 14622 TIP3 H2 HT 0.417000 1.00800 0 + 68133 TIP3 14623 TIP3 OH2 OT -0.834000 15.9994 0 + 68134 TIP3 14623 TIP3 H1 HT 0.417000 1.00800 0 + 68135 TIP3 14623 TIP3 H2 HT 0.417000 1.00800 0 + 68136 TIP3 14624 TIP3 OH2 OT -0.834000 15.9994 0 + 68137 TIP3 14624 TIP3 H1 HT 0.417000 1.00800 0 + 68138 TIP3 14624 TIP3 H2 HT 0.417000 1.00800 0 + 68139 TIP3 14625 TIP3 OH2 OT -0.834000 15.9994 0 + 68140 TIP3 14625 TIP3 H1 HT 0.417000 1.00800 0 + 68141 TIP3 14625 TIP3 H2 HT 0.417000 1.00800 0 + 68142 TIP3 14626 TIP3 OH2 OT -0.834000 15.9994 0 + 68143 TIP3 14626 TIP3 H1 HT 0.417000 1.00800 0 + 68144 TIP3 14626 TIP3 H2 HT 0.417000 1.00800 0 + 68145 TIP3 14627 TIP3 OH2 OT -0.834000 15.9994 0 + 68146 TIP3 14627 TIP3 H1 HT 0.417000 1.00800 0 + 68147 TIP3 14627 TIP3 H2 HT 0.417000 1.00800 0 + 68148 TIP3 14628 TIP3 OH2 OT -0.834000 15.9994 0 + 68149 TIP3 14628 TIP3 H1 HT 0.417000 1.00800 0 + 68150 TIP3 14628 TIP3 H2 HT 0.417000 1.00800 0 + 68151 TIP3 14629 TIP3 OH2 OT -0.834000 15.9994 0 + 68152 TIP3 14629 TIP3 H1 HT 0.417000 1.00800 0 + 68153 TIP3 14629 TIP3 H2 HT 0.417000 1.00800 0 + 68154 TIP3 14630 TIP3 OH2 OT -0.834000 15.9994 0 + 68155 TIP3 14630 TIP3 H1 HT 0.417000 1.00800 0 + 68156 TIP3 14630 TIP3 H2 HT 0.417000 1.00800 0 + 68157 TIP3 14631 TIP3 OH2 OT -0.834000 15.9994 0 + 68158 TIP3 14631 TIP3 H1 HT 0.417000 1.00800 0 + 68159 TIP3 14631 TIP3 H2 HT 0.417000 1.00800 0 + 68160 TIP3 14632 TIP3 OH2 OT -0.834000 15.9994 0 + 68161 TIP3 14632 TIP3 H1 HT 0.417000 1.00800 0 + 68162 TIP3 14632 TIP3 H2 HT 0.417000 1.00800 0 + 68163 TIP3 14633 TIP3 OH2 OT -0.834000 15.9994 0 + 68164 TIP3 14633 TIP3 H1 HT 0.417000 1.00800 0 + 68165 TIP3 14633 TIP3 H2 HT 0.417000 1.00800 0 + 68166 TIP3 14634 TIP3 OH2 OT -0.834000 15.9994 0 + 68167 TIP3 14634 TIP3 H1 HT 0.417000 1.00800 0 + 68168 TIP3 14634 TIP3 H2 HT 0.417000 1.00800 0 + 68169 TIP3 14635 TIP3 OH2 OT -0.834000 15.9994 0 + 68170 TIP3 14635 TIP3 H1 HT 0.417000 1.00800 0 + 68171 TIP3 14635 TIP3 H2 HT 0.417000 1.00800 0 + 68172 TIP3 14636 TIP3 OH2 OT -0.834000 15.9994 0 + 68173 TIP3 14636 TIP3 H1 HT 0.417000 1.00800 0 + 68174 TIP3 14636 TIP3 H2 HT 0.417000 1.00800 0 + 68175 TIP3 14637 TIP3 OH2 OT -0.834000 15.9994 0 + 68176 TIP3 14637 TIP3 H1 HT 0.417000 1.00800 0 + 68177 TIP3 14637 TIP3 H2 HT 0.417000 1.00800 0 + 68178 TIP3 14638 TIP3 OH2 OT -0.834000 15.9994 0 + 68179 TIP3 14638 TIP3 H1 HT 0.417000 1.00800 0 + 68180 TIP3 14638 TIP3 H2 HT 0.417000 1.00800 0 + 68181 TIP3 14639 TIP3 OH2 OT -0.834000 15.9994 0 + 68182 TIP3 14639 TIP3 H1 HT 0.417000 1.00800 0 + 68183 TIP3 14639 TIP3 H2 HT 0.417000 1.00800 0 + 68184 TIP3 14640 TIP3 OH2 OT -0.834000 15.9994 0 + 68185 TIP3 14640 TIP3 H1 HT 0.417000 1.00800 0 + 68186 TIP3 14640 TIP3 H2 HT 0.417000 1.00800 0 + 68187 TIP3 14641 TIP3 OH2 OT -0.834000 15.9994 0 + 68188 TIP3 14641 TIP3 H1 HT 0.417000 1.00800 0 + 68189 TIP3 14641 TIP3 H2 HT 0.417000 1.00800 0 + 68190 TIP3 14642 TIP3 OH2 OT -0.834000 15.9994 0 + 68191 TIP3 14642 TIP3 H1 HT 0.417000 1.00800 0 + 68192 TIP3 14642 TIP3 H2 HT 0.417000 1.00800 0 + 68193 TIP3 14643 TIP3 OH2 OT -0.834000 15.9994 0 + 68194 TIP3 14643 TIP3 H1 HT 0.417000 1.00800 0 + 68195 TIP3 14643 TIP3 H2 HT 0.417000 1.00800 0 + 68196 TIP3 14644 TIP3 OH2 OT -0.834000 15.9994 0 + 68197 TIP3 14644 TIP3 H1 HT 0.417000 1.00800 0 + 68198 TIP3 14644 TIP3 H2 HT 0.417000 1.00800 0 + 68199 TIP3 14645 TIP3 OH2 OT -0.834000 15.9994 0 + 68200 TIP3 14645 TIP3 H1 HT 0.417000 1.00800 0 + 68201 TIP3 14645 TIP3 H2 HT 0.417000 1.00800 0 + 68202 TIP3 14646 TIP3 OH2 OT -0.834000 15.9994 0 + 68203 TIP3 14646 TIP3 H1 HT 0.417000 1.00800 0 + 68204 TIP3 14646 TIP3 H2 HT 0.417000 1.00800 0 + 68205 TIP3 14647 TIP3 OH2 OT -0.834000 15.9994 0 + 68206 TIP3 14647 TIP3 H1 HT 0.417000 1.00800 0 + 68207 TIP3 14647 TIP3 H2 HT 0.417000 1.00800 0 + 68208 TIP3 14648 TIP3 OH2 OT -0.834000 15.9994 0 + 68209 TIP3 14648 TIP3 H1 HT 0.417000 1.00800 0 + 68210 TIP3 14648 TIP3 H2 HT 0.417000 1.00800 0 + 68211 TIP3 14649 TIP3 OH2 OT -0.834000 15.9994 0 + 68212 TIP3 14649 TIP3 H1 HT 0.417000 1.00800 0 + 68213 TIP3 14649 TIP3 H2 HT 0.417000 1.00800 0 + 68214 TIP3 14650 TIP3 OH2 OT -0.834000 15.9994 0 + 68215 TIP3 14650 TIP3 H1 HT 0.417000 1.00800 0 + 68216 TIP3 14650 TIP3 H2 HT 0.417000 1.00800 0 + 68217 TIP3 14651 TIP3 OH2 OT -0.834000 15.9994 0 + 68218 TIP3 14651 TIP3 H1 HT 0.417000 1.00800 0 + 68219 TIP3 14651 TIP3 H2 HT 0.417000 1.00800 0 + 68220 TIP3 14652 TIP3 OH2 OT -0.834000 15.9994 0 + 68221 TIP3 14652 TIP3 H1 HT 0.417000 1.00800 0 + 68222 TIP3 14652 TIP3 H2 HT 0.417000 1.00800 0 + 68223 TIP3 14653 TIP3 OH2 OT -0.834000 15.9994 0 + 68224 TIP3 14653 TIP3 H1 HT 0.417000 1.00800 0 + 68225 TIP3 14653 TIP3 H2 HT 0.417000 1.00800 0 + 68226 TIP3 14654 TIP3 OH2 OT -0.834000 15.9994 0 + 68227 TIP3 14654 TIP3 H1 HT 0.417000 1.00800 0 + 68228 TIP3 14654 TIP3 H2 HT 0.417000 1.00800 0 + 68229 TIP3 14655 TIP3 OH2 OT -0.834000 15.9994 0 + 68230 TIP3 14655 TIP3 H1 HT 0.417000 1.00800 0 + 68231 TIP3 14655 TIP3 H2 HT 0.417000 1.00800 0 + 68232 TIP3 14656 TIP3 OH2 OT -0.834000 15.9994 0 + 68233 TIP3 14656 TIP3 H1 HT 0.417000 1.00800 0 + 68234 TIP3 14656 TIP3 H2 HT 0.417000 1.00800 0 + 68235 TIP3 14657 TIP3 OH2 OT -0.834000 15.9994 0 + 68236 TIP3 14657 TIP3 H1 HT 0.417000 1.00800 0 + 68237 TIP3 14657 TIP3 H2 HT 0.417000 1.00800 0 + 68238 TIP3 14658 TIP3 OH2 OT -0.834000 15.9994 0 + 68239 TIP3 14658 TIP3 H1 HT 0.417000 1.00800 0 + 68240 TIP3 14658 TIP3 H2 HT 0.417000 1.00800 0 + 68241 TIP3 14659 TIP3 OH2 OT -0.834000 15.9994 0 + 68242 TIP3 14659 TIP3 H1 HT 0.417000 1.00800 0 + 68243 TIP3 14659 TIP3 H2 HT 0.417000 1.00800 0 + 68244 TIP3 14660 TIP3 OH2 OT -0.834000 15.9994 0 + 68245 TIP3 14660 TIP3 H1 HT 0.417000 1.00800 0 + 68246 TIP3 14660 TIP3 H2 HT 0.417000 1.00800 0 + 68247 TIP3 14661 TIP3 OH2 OT -0.834000 15.9994 0 + 68248 TIP3 14661 TIP3 H1 HT 0.417000 1.00800 0 + 68249 TIP3 14661 TIP3 H2 HT 0.417000 1.00800 0 + 68250 TIP3 14662 TIP3 OH2 OT -0.834000 15.9994 0 + 68251 TIP3 14662 TIP3 H1 HT 0.417000 1.00800 0 + 68252 TIP3 14662 TIP3 H2 HT 0.417000 1.00800 0 + 68253 TIP3 14663 TIP3 OH2 OT -0.834000 15.9994 0 + 68254 TIP3 14663 TIP3 H1 HT 0.417000 1.00800 0 + 68255 TIP3 14663 TIP3 H2 HT 0.417000 1.00800 0 + 68256 TIP3 14664 TIP3 OH2 OT -0.834000 15.9994 0 + 68257 TIP3 14664 TIP3 H1 HT 0.417000 1.00800 0 + 68258 TIP3 14664 TIP3 H2 HT 0.417000 1.00800 0 + 68259 TIP3 14665 TIP3 OH2 OT -0.834000 15.9994 0 + 68260 TIP3 14665 TIP3 H1 HT 0.417000 1.00800 0 + 68261 TIP3 14665 TIP3 H2 HT 0.417000 1.00800 0 + 68262 TIP3 14666 TIP3 OH2 OT -0.834000 15.9994 0 + 68263 TIP3 14666 TIP3 H1 HT 0.417000 1.00800 0 + 68264 TIP3 14666 TIP3 H2 HT 0.417000 1.00800 0 + 68265 TIP3 14667 TIP3 OH2 OT -0.834000 15.9994 0 + 68266 TIP3 14667 TIP3 H1 HT 0.417000 1.00800 0 + 68267 TIP3 14667 TIP3 H2 HT 0.417000 1.00800 0 + 68268 TIP3 14668 TIP3 OH2 OT -0.834000 15.9994 0 + 68269 TIP3 14668 TIP3 H1 HT 0.417000 1.00800 0 + 68270 TIP3 14668 TIP3 H2 HT 0.417000 1.00800 0 + 68271 TIP3 14669 TIP3 OH2 OT -0.834000 15.9994 0 + 68272 TIP3 14669 TIP3 H1 HT 0.417000 1.00800 0 + 68273 TIP3 14669 TIP3 H2 HT 0.417000 1.00800 0 + 68274 TIP3 14670 TIP3 OH2 OT -0.834000 15.9994 0 + 68275 TIP3 14670 TIP3 H1 HT 0.417000 1.00800 0 + 68276 TIP3 14670 TIP3 H2 HT 0.417000 1.00800 0 + 68277 TIP3 14671 TIP3 OH2 OT -0.834000 15.9994 0 + 68278 TIP3 14671 TIP3 H1 HT 0.417000 1.00800 0 + 68279 TIP3 14671 TIP3 H2 HT 0.417000 1.00800 0 + 68280 TIP3 14672 TIP3 OH2 OT -0.834000 15.9994 0 + 68281 TIP3 14672 TIP3 H1 HT 0.417000 1.00800 0 + 68282 TIP3 14672 TIP3 H2 HT 0.417000 1.00800 0 + 68283 TIP3 14673 TIP3 OH2 OT -0.834000 15.9994 0 + 68284 TIP3 14673 TIP3 H1 HT 0.417000 1.00800 0 + 68285 TIP3 14673 TIP3 H2 HT 0.417000 1.00800 0 + 68286 TIP3 14674 TIP3 OH2 OT -0.834000 15.9994 0 + 68287 TIP3 14674 TIP3 H1 HT 0.417000 1.00800 0 + 68288 TIP3 14674 TIP3 H2 HT 0.417000 1.00800 0 + 68289 TIP3 14675 TIP3 OH2 OT -0.834000 15.9994 0 + 68290 TIP3 14675 TIP3 H1 HT 0.417000 1.00800 0 + 68291 TIP3 14675 TIP3 H2 HT 0.417000 1.00800 0 + 68292 TIP3 14676 TIP3 OH2 OT -0.834000 15.9994 0 + 68293 TIP3 14676 TIP3 H1 HT 0.417000 1.00800 0 + 68294 TIP3 14676 TIP3 H2 HT 0.417000 1.00800 0 + 68295 TIP3 14677 TIP3 OH2 OT -0.834000 15.9994 0 + 68296 TIP3 14677 TIP3 H1 HT 0.417000 1.00800 0 + 68297 TIP3 14677 TIP3 H2 HT 0.417000 1.00800 0 + 68298 TIP3 14678 TIP3 OH2 OT -0.834000 15.9994 0 + 68299 TIP3 14678 TIP3 H1 HT 0.417000 1.00800 0 + 68300 TIP3 14678 TIP3 H2 HT 0.417000 1.00800 0 + 68301 TIP3 14679 TIP3 OH2 OT -0.834000 15.9994 0 + 68302 TIP3 14679 TIP3 H1 HT 0.417000 1.00800 0 + 68303 TIP3 14679 TIP3 H2 HT 0.417000 1.00800 0 + 68304 TIP3 14680 TIP3 OH2 OT -0.834000 15.9994 0 + 68305 TIP3 14680 TIP3 H1 HT 0.417000 1.00800 0 + 68306 TIP3 14680 TIP3 H2 HT 0.417000 1.00800 0 + 68307 TIP3 14681 TIP3 OH2 OT -0.834000 15.9994 0 + 68308 TIP3 14681 TIP3 H1 HT 0.417000 1.00800 0 + 68309 TIP3 14681 TIP3 H2 HT 0.417000 1.00800 0 + 68310 TIP3 14682 TIP3 OH2 OT -0.834000 15.9994 0 + 68311 TIP3 14682 TIP3 H1 HT 0.417000 1.00800 0 + 68312 TIP3 14682 TIP3 H2 HT 0.417000 1.00800 0 + 68313 TIP3 14683 TIP3 OH2 OT -0.834000 15.9994 0 + 68314 TIP3 14683 TIP3 H1 HT 0.417000 1.00800 0 + 68315 TIP3 14683 TIP3 H2 HT 0.417000 1.00800 0 + 68316 TIP3 14684 TIP3 OH2 OT -0.834000 15.9994 0 + 68317 TIP3 14684 TIP3 H1 HT 0.417000 1.00800 0 + 68318 TIP3 14684 TIP3 H2 HT 0.417000 1.00800 0 + 68319 TIP3 14685 TIP3 OH2 OT -0.834000 15.9994 0 + 68320 TIP3 14685 TIP3 H1 HT 0.417000 1.00800 0 + 68321 TIP3 14685 TIP3 H2 HT 0.417000 1.00800 0 + 68322 TIP3 14686 TIP3 OH2 OT -0.834000 15.9994 0 + 68323 TIP3 14686 TIP3 H1 HT 0.417000 1.00800 0 + 68324 TIP3 14686 TIP3 H2 HT 0.417000 1.00800 0 + 68325 TIP3 14687 TIP3 OH2 OT -0.834000 15.9994 0 + 68326 TIP3 14687 TIP3 H1 HT 0.417000 1.00800 0 + 68327 TIP3 14687 TIP3 H2 HT 0.417000 1.00800 0 + 68328 TIP3 14688 TIP3 OH2 OT -0.834000 15.9994 0 + 68329 TIP3 14688 TIP3 H1 HT 0.417000 1.00800 0 + 68330 TIP3 14688 TIP3 H2 HT 0.417000 1.00800 0 + 68331 TIP3 14689 TIP3 OH2 OT -0.834000 15.9994 0 + 68332 TIP3 14689 TIP3 H1 HT 0.417000 1.00800 0 + 68333 TIP3 14689 TIP3 H2 HT 0.417000 1.00800 0 + 68334 TIP3 14690 TIP3 OH2 OT -0.834000 15.9994 0 + 68335 TIP3 14690 TIP3 H1 HT 0.417000 1.00800 0 + 68336 TIP3 14690 TIP3 H2 HT 0.417000 1.00800 0 + 68337 TIP3 14691 TIP3 OH2 OT -0.834000 15.9994 0 + 68338 TIP3 14691 TIP3 H1 HT 0.417000 1.00800 0 + 68339 TIP3 14691 TIP3 H2 HT 0.417000 1.00800 0 + 68340 TIP3 14692 TIP3 OH2 OT -0.834000 15.9994 0 + 68341 TIP3 14692 TIP3 H1 HT 0.417000 1.00800 0 + 68342 TIP3 14692 TIP3 H2 HT 0.417000 1.00800 0 + 68343 TIP3 14693 TIP3 OH2 OT -0.834000 15.9994 0 + 68344 TIP3 14693 TIP3 H1 HT 0.417000 1.00800 0 + 68345 TIP3 14693 TIP3 H2 HT 0.417000 1.00800 0 + 68346 TIP3 14694 TIP3 OH2 OT -0.834000 15.9994 0 + 68347 TIP3 14694 TIP3 H1 HT 0.417000 1.00800 0 + 68348 TIP3 14694 TIP3 H2 HT 0.417000 1.00800 0 + 68349 TIP3 14695 TIP3 OH2 OT -0.834000 15.9994 0 + 68350 TIP3 14695 TIP3 H1 HT 0.417000 1.00800 0 + 68351 TIP3 14695 TIP3 H2 HT 0.417000 1.00800 0 + 68352 TIP3 14696 TIP3 OH2 OT -0.834000 15.9994 0 + 68353 TIP3 14696 TIP3 H1 HT 0.417000 1.00800 0 + 68354 TIP3 14696 TIP3 H2 HT 0.417000 1.00800 0 + 68355 TIP3 14697 TIP3 OH2 OT -0.834000 15.9994 0 + 68356 TIP3 14697 TIP3 H1 HT 0.417000 1.00800 0 + 68357 TIP3 14697 TIP3 H2 HT 0.417000 1.00800 0 + 68358 TIP3 14698 TIP3 OH2 OT -0.834000 15.9994 0 + 68359 TIP3 14698 TIP3 H1 HT 0.417000 1.00800 0 + 68360 TIP3 14698 TIP3 H2 HT 0.417000 1.00800 0 + 68361 TIP3 14699 TIP3 OH2 OT -0.834000 15.9994 0 + 68362 TIP3 14699 TIP3 H1 HT 0.417000 1.00800 0 + 68363 TIP3 14699 TIP3 H2 HT 0.417000 1.00800 0 + 68364 TIP3 14700 TIP3 OH2 OT -0.834000 15.9994 0 + 68365 TIP3 14700 TIP3 H1 HT 0.417000 1.00800 0 + 68366 TIP3 14700 TIP3 H2 HT 0.417000 1.00800 0 + 68367 TIP3 14701 TIP3 OH2 OT -0.834000 15.9994 0 + 68368 TIP3 14701 TIP3 H1 HT 0.417000 1.00800 0 + 68369 TIP3 14701 TIP3 H2 HT 0.417000 1.00800 0 + 68370 TIP3 14702 TIP3 OH2 OT -0.834000 15.9994 0 + 68371 TIP3 14702 TIP3 H1 HT 0.417000 1.00800 0 + 68372 TIP3 14702 TIP3 H2 HT 0.417000 1.00800 0 + 68373 TIP3 14703 TIP3 OH2 OT -0.834000 15.9994 0 + 68374 TIP3 14703 TIP3 H1 HT 0.417000 1.00800 0 + 68375 TIP3 14703 TIP3 H2 HT 0.417000 1.00800 0 + 68376 TIP3 14704 TIP3 OH2 OT -0.834000 15.9994 0 + 68377 TIP3 14704 TIP3 H1 HT 0.417000 1.00800 0 + 68378 TIP3 14704 TIP3 H2 HT 0.417000 1.00800 0 + 68379 TIP3 14705 TIP3 OH2 OT -0.834000 15.9994 0 + 68380 TIP3 14705 TIP3 H1 HT 0.417000 1.00800 0 + 68381 TIP3 14705 TIP3 H2 HT 0.417000 1.00800 0 + 68382 TIP3 14706 TIP3 OH2 OT -0.834000 15.9994 0 + 68383 TIP3 14706 TIP3 H1 HT 0.417000 1.00800 0 + 68384 TIP3 14706 TIP3 H2 HT 0.417000 1.00800 0 + 68385 TIP3 14707 TIP3 OH2 OT -0.834000 15.9994 0 + 68386 TIP3 14707 TIP3 H1 HT 0.417000 1.00800 0 + 68387 TIP3 14707 TIP3 H2 HT 0.417000 1.00800 0 + 68388 TIP3 14708 TIP3 OH2 OT -0.834000 15.9994 0 + 68389 TIP3 14708 TIP3 H1 HT 0.417000 1.00800 0 + 68390 TIP3 14708 TIP3 H2 HT 0.417000 1.00800 0 + 68391 TIP3 14709 TIP3 OH2 OT -0.834000 15.9994 0 + 68392 TIP3 14709 TIP3 H1 HT 0.417000 1.00800 0 + 68393 TIP3 14709 TIP3 H2 HT 0.417000 1.00800 0 + 68394 TIP3 14710 TIP3 OH2 OT -0.834000 15.9994 0 + 68395 TIP3 14710 TIP3 H1 HT 0.417000 1.00800 0 + 68396 TIP3 14710 TIP3 H2 HT 0.417000 1.00800 0 + 68397 TIP3 14711 TIP3 OH2 OT -0.834000 15.9994 0 + 68398 TIP3 14711 TIP3 H1 HT 0.417000 1.00800 0 + 68399 TIP3 14711 TIP3 H2 HT 0.417000 1.00800 0 + 68400 TIP3 14712 TIP3 OH2 OT -0.834000 15.9994 0 + 68401 TIP3 14712 TIP3 H1 HT 0.417000 1.00800 0 + 68402 TIP3 14712 TIP3 H2 HT 0.417000 1.00800 0 + 68403 TIP3 14713 TIP3 OH2 OT -0.834000 15.9994 0 + 68404 TIP3 14713 TIP3 H1 HT 0.417000 1.00800 0 + 68405 TIP3 14713 TIP3 H2 HT 0.417000 1.00800 0 + 68406 TIP3 14714 TIP3 OH2 OT -0.834000 15.9994 0 + 68407 TIP3 14714 TIP3 H1 HT 0.417000 1.00800 0 + 68408 TIP3 14714 TIP3 H2 HT 0.417000 1.00800 0 + 68409 TIP3 14715 TIP3 OH2 OT -0.834000 15.9994 0 + 68410 TIP3 14715 TIP3 H1 HT 0.417000 1.00800 0 + 68411 TIP3 14715 TIP3 H2 HT 0.417000 1.00800 0 + 68412 TIP3 14716 TIP3 OH2 OT -0.834000 15.9994 0 + 68413 TIP3 14716 TIP3 H1 HT 0.417000 1.00800 0 + 68414 TIP3 14716 TIP3 H2 HT 0.417000 1.00800 0 + 68415 TIP3 14717 TIP3 OH2 OT -0.834000 15.9994 0 + 68416 TIP3 14717 TIP3 H1 HT 0.417000 1.00800 0 + 68417 TIP3 14717 TIP3 H2 HT 0.417000 1.00800 0 + 68418 TIP3 14718 TIP3 OH2 OT -0.834000 15.9994 0 + 68419 TIP3 14718 TIP3 H1 HT 0.417000 1.00800 0 + 68420 TIP3 14718 TIP3 H2 HT 0.417000 1.00800 0 + 68421 TIP3 14719 TIP3 OH2 OT -0.834000 15.9994 0 + 68422 TIP3 14719 TIP3 H1 HT 0.417000 1.00800 0 + 68423 TIP3 14719 TIP3 H2 HT 0.417000 1.00800 0 + 68424 TIP3 14720 TIP3 OH2 OT -0.834000 15.9994 0 + 68425 TIP3 14720 TIP3 H1 HT 0.417000 1.00800 0 + 68426 TIP3 14720 TIP3 H2 HT 0.417000 1.00800 0 + 68427 TIP3 14721 TIP3 OH2 OT -0.834000 15.9994 0 + 68428 TIP3 14721 TIP3 H1 HT 0.417000 1.00800 0 + 68429 TIP3 14721 TIP3 H2 HT 0.417000 1.00800 0 + 68430 TIP3 14722 TIP3 OH2 OT -0.834000 15.9994 0 + 68431 TIP3 14722 TIP3 H1 HT 0.417000 1.00800 0 + 68432 TIP3 14722 TIP3 H2 HT 0.417000 1.00800 0 + 68433 TIP3 14723 TIP3 OH2 OT -0.834000 15.9994 0 + 68434 TIP3 14723 TIP3 H1 HT 0.417000 1.00800 0 + 68435 TIP3 14723 TIP3 H2 HT 0.417000 1.00800 0 + 68436 TIP3 14724 TIP3 OH2 OT -0.834000 15.9994 0 + 68437 TIP3 14724 TIP3 H1 HT 0.417000 1.00800 0 + 68438 TIP3 14724 TIP3 H2 HT 0.417000 1.00800 0 + 68439 TIP3 14725 TIP3 OH2 OT -0.834000 15.9994 0 + 68440 TIP3 14725 TIP3 H1 HT 0.417000 1.00800 0 + 68441 TIP3 14725 TIP3 H2 HT 0.417000 1.00800 0 + 68442 TIP3 14726 TIP3 OH2 OT -0.834000 15.9994 0 + 68443 TIP3 14726 TIP3 H1 HT 0.417000 1.00800 0 + 68444 TIP3 14726 TIP3 H2 HT 0.417000 1.00800 0 + 68445 TIP3 14727 TIP3 OH2 OT -0.834000 15.9994 0 + 68446 TIP3 14727 TIP3 H1 HT 0.417000 1.00800 0 + 68447 TIP3 14727 TIP3 H2 HT 0.417000 1.00800 0 + 68448 TIP3 14728 TIP3 OH2 OT -0.834000 15.9994 0 + 68449 TIP3 14728 TIP3 H1 HT 0.417000 1.00800 0 + 68450 TIP3 14728 TIP3 H2 HT 0.417000 1.00800 0 + 68451 TIP3 14729 TIP3 OH2 OT -0.834000 15.9994 0 + 68452 TIP3 14729 TIP3 H1 HT 0.417000 1.00800 0 + 68453 TIP3 14729 TIP3 H2 HT 0.417000 1.00800 0 + 68454 TIP3 14730 TIP3 OH2 OT -0.834000 15.9994 0 + 68455 TIP3 14730 TIP3 H1 HT 0.417000 1.00800 0 + 68456 TIP3 14730 TIP3 H2 HT 0.417000 1.00800 0 + 68457 TIP3 14731 TIP3 OH2 OT -0.834000 15.9994 0 + 68458 TIP3 14731 TIP3 H1 HT 0.417000 1.00800 0 + 68459 TIP3 14731 TIP3 H2 HT 0.417000 1.00800 0 + 68460 TIP3 14732 TIP3 OH2 OT -0.834000 15.9994 0 + 68461 TIP3 14732 TIP3 H1 HT 0.417000 1.00800 0 + 68462 TIP3 14732 TIP3 H2 HT 0.417000 1.00800 0 + 68463 TIP3 14733 TIP3 OH2 OT -0.834000 15.9994 0 + 68464 TIP3 14733 TIP3 H1 HT 0.417000 1.00800 0 + 68465 TIP3 14733 TIP3 H2 HT 0.417000 1.00800 0 + 68466 TIP3 14734 TIP3 OH2 OT -0.834000 15.9994 0 + 68467 TIP3 14734 TIP3 H1 HT 0.417000 1.00800 0 + 68468 TIP3 14734 TIP3 H2 HT 0.417000 1.00800 0 + 68469 TIP3 14735 TIP3 OH2 OT -0.834000 15.9994 0 + 68470 TIP3 14735 TIP3 H1 HT 0.417000 1.00800 0 + 68471 TIP3 14735 TIP3 H2 HT 0.417000 1.00800 0 + 68472 TIP3 14736 TIP3 OH2 OT -0.834000 15.9994 0 + 68473 TIP3 14736 TIP3 H1 HT 0.417000 1.00800 0 + 68474 TIP3 14736 TIP3 H2 HT 0.417000 1.00800 0 + 68475 TIP3 14737 TIP3 OH2 OT -0.834000 15.9994 0 + 68476 TIP3 14737 TIP3 H1 HT 0.417000 1.00800 0 + 68477 TIP3 14737 TIP3 H2 HT 0.417000 1.00800 0 + 68478 TIP3 14738 TIP3 OH2 OT -0.834000 15.9994 0 + 68479 TIP3 14738 TIP3 H1 HT 0.417000 1.00800 0 + 68480 TIP3 14738 TIP3 H2 HT 0.417000 1.00800 0 + 68481 TIP3 14739 TIP3 OH2 OT -0.834000 15.9994 0 + 68482 TIP3 14739 TIP3 H1 HT 0.417000 1.00800 0 + 68483 TIP3 14739 TIP3 H2 HT 0.417000 1.00800 0 + 68484 TIP3 14740 TIP3 OH2 OT -0.834000 15.9994 0 + 68485 TIP3 14740 TIP3 H1 HT 0.417000 1.00800 0 + 68486 TIP3 14740 TIP3 H2 HT 0.417000 1.00800 0 + 68487 TIP3 14741 TIP3 OH2 OT -0.834000 15.9994 0 + 68488 TIP3 14741 TIP3 H1 HT 0.417000 1.00800 0 + 68489 TIP3 14741 TIP3 H2 HT 0.417000 1.00800 0 + 68490 TIP3 14742 TIP3 OH2 OT -0.834000 15.9994 0 + 68491 TIP3 14742 TIP3 H1 HT 0.417000 1.00800 0 + 68492 TIP3 14742 TIP3 H2 HT 0.417000 1.00800 0 + 68493 TIP3 14743 TIP3 OH2 OT -0.834000 15.9994 0 + 68494 TIP3 14743 TIP3 H1 HT 0.417000 1.00800 0 + 68495 TIP3 14743 TIP3 H2 HT 0.417000 1.00800 0 + 68496 TIP3 14744 TIP3 OH2 OT -0.834000 15.9994 0 + 68497 TIP3 14744 TIP3 H1 HT 0.417000 1.00800 0 + 68498 TIP3 14744 TIP3 H2 HT 0.417000 1.00800 0 + 68499 TIP3 14745 TIP3 OH2 OT -0.834000 15.9994 0 + 68500 TIP3 14745 TIP3 H1 HT 0.417000 1.00800 0 + 68501 TIP3 14745 TIP3 H2 HT 0.417000 1.00800 0 + 68502 TIP3 14746 TIP3 OH2 OT -0.834000 15.9994 0 + 68503 TIP3 14746 TIP3 H1 HT 0.417000 1.00800 0 + 68504 TIP3 14746 TIP3 H2 HT 0.417000 1.00800 0 + 68505 TIP3 14747 TIP3 OH2 OT -0.834000 15.9994 0 + 68506 TIP3 14747 TIP3 H1 HT 0.417000 1.00800 0 + 68507 TIP3 14747 TIP3 H2 HT 0.417000 1.00800 0 + 68508 TIP3 14748 TIP3 OH2 OT -0.834000 15.9994 0 + 68509 TIP3 14748 TIP3 H1 HT 0.417000 1.00800 0 + 68510 TIP3 14748 TIP3 H2 HT 0.417000 1.00800 0 + 68511 TIP3 14749 TIP3 OH2 OT -0.834000 15.9994 0 + 68512 TIP3 14749 TIP3 H1 HT 0.417000 1.00800 0 + 68513 TIP3 14749 TIP3 H2 HT 0.417000 1.00800 0 + 68514 TIP3 14750 TIP3 OH2 OT -0.834000 15.9994 0 + 68515 TIP3 14750 TIP3 H1 HT 0.417000 1.00800 0 + 68516 TIP3 14750 TIP3 H2 HT 0.417000 1.00800 0 + 68517 TIP3 14751 TIP3 OH2 OT -0.834000 15.9994 0 + 68518 TIP3 14751 TIP3 H1 HT 0.417000 1.00800 0 + 68519 TIP3 14751 TIP3 H2 HT 0.417000 1.00800 0 + 68520 TIP3 14752 TIP3 OH2 OT -0.834000 15.9994 0 + 68521 TIP3 14752 TIP3 H1 HT 0.417000 1.00800 0 + 68522 TIP3 14752 TIP3 H2 HT 0.417000 1.00800 0 + 68523 TIP3 14753 TIP3 OH2 OT -0.834000 15.9994 0 + 68524 TIP3 14753 TIP3 H1 HT 0.417000 1.00800 0 + 68525 TIP3 14753 TIP3 H2 HT 0.417000 1.00800 0 + 68526 TIP3 14754 TIP3 OH2 OT -0.834000 15.9994 0 + 68527 TIP3 14754 TIP3 H1 HT 0.417000 1.00800 0 + 68528 TIP3 14754 TIP3 H2 HT 0.417000 1.00800 0 + 68529 TIP3 14755 TIP3 OH2 OT -0.834000 15.9994 0 + 68530 TIP3 14755 TIP3 H1 HT 0.417000 1.00800 0 + 68531 TIP3 14755 TIP3 H2 HT 0.417000 1.00800 0 + 68532 TIP3 14756 TIP3 OH2 OT -0.834000 15.9994 0 + 68533 TIP3 14756 TIP3 H1 HT 0.417000 1.00800 0 + 68534 TIP3 14756 TIP3 H2 HT 0.417000 1.00800 0 + 68535 TIP3 14757 TIP3 OH2 OT -0.834000 15.9994 0 + 68536 TIP3 14757 TIP3 H1 HT 0.417000 1.00800 0 + 68537 TIP3 14757 TIP3 H2 HT 0.417000 1.00800 0 + 68538 TIP3 14758 TIP3 OH2 OT -0.834000 15.9994 0 + 68539 TIP3 14758 TIP3 H1 HT 0.417000 1.00800 0 + 68540 TIP3 14758 TIP3 H2 HT 0.417000 1.00800 0 + 68541 TIP3 14759 TIP3 OH2 OT -0.834000 15.9994 0 + 68542 TIP3 14759 TIP3 H1 HT 0.417000 1.00800 0 + 68543 TIP3 14759 TIP3 H2 HT 0.417000 1.00800 0 + 68544 TIP3 14760 TIP3 OH2 OT -0.834000 15.9994 0 + 68545 TIP3 14760 TIP3 H1 HT 0.417000 1.00800 0 + 68546 TIP3 14760 TIP3 H2 HT 0.417000 1.00800 0 + 68547 TIP3 14761 TIP3 OH2 OT -0.834000 15.9994 0 + 68548 TIP3 14761 TIP3 H1 HT 0.417000 1.00800 0 + 68549 TIP3 14761 TIP3 H2 HT 0.417000 1.00800 0 + 68550 TIP3 14762 TIP3 OH2 OT -0.834000 15.9994 0 + 68551 TIP3 14762 TIP3 H1 HT 0.417000 1.00800 0 + 68552 TIP3 14762 TIP3 H2 HT 0.417000 1.00800 0 + 68553 TIP3 14763 TIP3 OH2 OT -0.834000 15.9994 0 + 68554 TIP3 14763 TIP3 H1 HT 0.417000 1.00800 0 + 68555 TIP3 14763 TIP3 H2 HT 0.417000 1.00800 0 + 68556 TIP3 14764 TIP3 OH2 OT -0.834000 15.9994 0 + 68557 TIP3 14764 TIP3 H1 HT 0.417000 1.00800 0 + 68558 TIP3 14764 TIP3 H2 HT 0.417000 1.00800 0 + 68559 TIP3 14765 TIP3 OH2 OT -0.834000 15.9994 0 + 68560 TIP3 14765 TIP3 H1 HT 0.417000 1.00800 0 + 68561 TIP3 14765 TIP3 H2 HT 0.417000 1.00800 0 + 68562 TIP3 14766 TIP3 OH2 OT -0.834000 15.9994 0 + 68563 TIP3 14766 TIP3 H1 HT 0.417000 1.00800 0 + 68564 TIP3 14766 TIP3 H2 HT 0.417000 1.00800 0 + 68565 TIP3 14767 TIP3 OH2 OT -0.834000 15.9994 0 + 68566 TIP3 14767 TIP3 H1 HT 0.417000 1.00800 0 + 68567 TIP3 14767 TIP3 H2 HT 0.417000 1.00800 0 + 68568 TIP3 14768 TIP3 OH2 OT -0.834000 15.9994 0 + 68569 TIP3 14768 TIP3 H1 HT 0.417000 1.00800 0 + 68570 TIP3 14768 TIP3 H2 HT 0.417000 1.00800 0 + 68571 TIP3 14769 TIP3 OH2 OT -0.834000 15.9994 0 + 68572 TIP3 14769 TIP3 H1 HT 0.417000 1.00800 0 + 68573 TIP3 14769 TIP3 H2 HT 0.417000 1.00800 0 + 68574 TIP3 14770 TIP3 OH2 OT -0.834000 15.9994 0 + 68575 TIP3 14770 TIP3 H1 HT 0.417000 1.00800 0 + 68576 TIP3 14770 TIP3 H2 HT 0.417000 1.00800 0 + 68577 TIP3 14771 TIP3 OH2 OT -0.834000 15.9994 0 + 68578 TIP3 14771 TIP3 H1 HT 0.417000 1.00800 0 + 68579 TIP3 14771 TIP3 H2 HT 0.417000 1.00800 0 + 68580 TIP3 14772 TIP3 OH2 OT -0.834000 15.9994 0 + 68581 TIP3 14772 TIP3 H1 HT 0.417000 1.00800 0 + 68582 TIP3 14772 TIP3 H2 HT 0.417000 1.00800 0 + 68583 TIP3 14773 TIP3 OH2 OT -0.834000 15.9994 0 + 68584 TIP3 14773 TIP3 H1 HT 0.417000 1.00800 0 + 68585 TIP3 14773 TIP3 H2 HT 0.417000 1.00800 0 + 68586 TIP3 14774 TIP3 OH2 OT -0.834000 15.9994 0 + 68587 TIP3 14774 TIP3 H1 HT 0.417000 1.00800 0 + 68588 TIP3 14774 TIP3 H2 HT 0.417000 1.00800 0 + 68589 TIP3 14775 TIP3 OH2 OT -0.834000 15.9994 0 + 68590 TIP3 14775 TIP3 H1 HT 0.417000 1.00800 0 + 68591 TIP3 14775 TIP3 H2 HT 0.417000 1.00800 0 + 68592 TIP3 14776 TIP3 OH2 OT -0.834000 15.9994 0 + 68593 TIP3 14776 TIP3 H1 HT 0.417000 1.00800 0 + 68594 TIP3 14776 TIP3 H2 HT 0.417000 1.00800 0 + 68595 TIP3 14777 TIP3 OH2 OT -0.834000 15.9994 0 + 68596 TIP3 14777 TIP3 H1 HT 0.417000 1.00800 0 + 68597 TIP3 14777 TIP3 H2 HT 0.417000 1.00800 0 + 68598 TIP3 14778 TIP3 OH2 OT -0.834000 15.9994 0 + 68599 TIP3 14778 TIP3 H1 HT 0.417000 1.00800 0 + 68600 TIP3 14778 TIP3 H2 HT 0.417000 1.00800 0 + 68601 TIP3 14779 TIP3 OH2 OT -0.834000 15.9994 0 + 68602 TIP3 14779 TIP3 H1 HT 0.417000 1.00800 0 + 68603 TIP3 14779 TIP3 H2 HT 0.417000 1.00800 0 + 68604 TIP3 14780 TIP3 OH2 OT -0.834000 15.9994 0 + 68605 TIP3 14780 TIP3 H1 HT 0.417000 1.00800 0 + 68606 TIP3 14780 TIP3 H2 HT 0.417000 1.00800 0 + 68607 TIP3 14781 TIP3 OH2 OT -0.834000 15.9994 0 + 68608 TIP3 14781 TIP3 H1 HT 0.417000 1.00800 0 + 68609 TIP3 14781 TIP3 H2 HT 0.417000 1.00800 0 + 68610 TIP3 14782 TIP3 OH2 OT -0.834000 15.9994 0 + 68611 TIP3 14782 TIP3 H1 HT 0.417000 1.00800 0 + 68612 TIP3 14782 TIP3 H2 HT 0.417000 1.00800 0 + 68613 TIP3 14783 TIP3 OH2 OT -0.834000 15.9994 0 + 68614 TIP3 14783 TIP3 H1 HT 0.417000 1.00800 0 + 68615 TIP3 14783 TIP3 H2 HT 0.417000 1.00800 0 + 68616 TIP3 14784 TIP3 OH2 OT -0.834000 15.9994 0 + 68617 TIP3 14784 TIP3 H1 HT 0.417000 1.00800 0 + 68618 TIP3 14784 TIP3 H2 HT 0.417000 1.00800 0 + 68619 TIP3 14785 TIP3 OH2 OT -0.834000 15.9994 0 + 68620 TIP3 14785 TIP3 H1 HT 0.417000 1.00800 0 + 68621 TIP3 14785 TIP3 H2 HT 0.417000 1.00800 0 + 68622 TIP3 14786 TIP3 OH2 OT -0.834000 15.9994 0 + 68623 TIP3 14786 TIP3 H1 HT 0.417000 1.00800 0 + 68624 TIP3 14786 TIP3 H2 HT 0.417000 1.00800 0 + 68625 TIP3 14787 TIP3 OH2 OT -0.834000 15.9994 0 + 68626 TIP3 14787 TIP3 H1 HT 0.417000 1.00800 0 + 68627 TIP3 14787 TIP3 H2 HT 0.417000 1.00800 0 + 68628 TIP3 14788 TIP3 OH2 OT -0.834000 15.9994 0 + 68629 TIP3 14788 TIP3 H1 HT 0.417000 1.00800 0 + 68630 TIP3 14788 TIP3 H2 HT 0.417000 1.00800 0 + 68631 TIP3 14789 TIP3 OH2 OT -0.834000 15.9994 0 + 68632 TIP3 14789 TIP3 H1 HT 0.417000 1.00800 0 + 68633 TIP3 14789 TIP3 H2 HT 0.417000 1.00800 0 + 68634 TIP3 14790 TIP3 OH2 OT -0.834000 15.9994 0 + 68635 TIP3 14790 TIP3 H1 HT 0.417000 1.00800 0 + 68636 TIP3 14790 TIP3 H2 HT 0.417000 1.00800 0 + 68637 TIP3 14791 TIP3 OH2 OT -0.834000 15.9994 0 + 68638 TIP3 14791 TIP3 H1 HT 0.417000 1.00800 0 + 68639 TIP3 14791 TIP3 H2 HT 0.417000 1.00800 0 + 68640 TIP3 14792 TIP3 OH2 OT -0.834000 15.9994 0 + 68641 TIP3 14792 TIP3 H1 HT 0.417000 1.00800 0 + 68642 TIP3 14792 TIP3 H2 HT 0.417000 1.00800 0 + 68643 TIP3 14793 TIP3 OH2 OT -0.834000 15.9994 0 + 68644 TIP3 14793 TIP3 H1 HT 0.417000 1.00800 0 + 68645 TIP3 14793 TIP3 H2 HT 0.417000 1.00800 0 + 68646 TIP3 14794 TIP3 OH2 OT -0.834000 15.9994 0 + 68647 TIP3 14794 TIP3 H1 HT 0.417000 1.00800 0 + 68648 TIP3 14794 TIP3 H2 HT 0.417000 1.00800 0 + 68649 TIP3 14795 TIP3 OH2 OT -0.834000 15.9994 0 + 68650 TIP3 14795 TIP3 H1 HT 0.417000 1.00800 0 + 68651 TIP3 14795 TIP3 H2 HT 0.417000 1.00800 0 + 68652 TIP3 14796 TIP3 OH2 OT -0.834000 15.9994 0 + 68653 TIP3 14796 TIP3 H1 HT 0.417000 1.00800 0 + 68654 TIP3 14796 TIP3 H2 HT 0.417000 1.00800 0 + 68655 TIP3 14797 TIP3 OH2 OT -0.834000 15.9994 0 + 68656 TIP3 14797 TIP3 H1 HT 0.417000 1.00800 0 + 68657 TIP3 14797 TIP3 H2 HT 0.417000 1.00800 0 + 68658 TIP3 14798 TIP3 OH2 OT -0.834000 15.9994 0 + 68659 TIP3 14798 TIP3 H1 HT 0.417000 1.00800 0 + 68660 TIP3 14798 TIP3 H2 HT 0.417000 1.00800 0 + 68661 TIP3 14799 TIP3 OH2 OT -0.834000 15.9994 0 + 68662 TIP3 14799 TIP3 H1 HT 0.417000 1.00800 0 + 68663 TIP3 14799 TIP3 H2 HT 0.417000 1.00800 0 + 68664 TIP3 14800 TIP3 OH2 OT -0.834000 15.9994 0 + 68665 TIP3 14800 TIP3 H1 HT 0.417000 1.00800 0 + 68666 TIP3 14800 TIP3 H2 HT 0.417000 1.00800 0 + 68667 TIP3 14801 TIP3 OH2 OT -0.834000 15.9994 0 + 68668 TIP3 14801 TIP3 H1 HT 0.417000 1.00800 0 + 68669 TIP3 14801 TIP3 H2 HT 0.417000 1.00800 0 + 68670 TIP3 14802 TIP3 OH2 OT -0.834000 15.9994 0 + 68671 TIP3 14802 TIP3 H1 HT 0.417000 1.00800 0 + 68672 TIP3 14802 TIP3 H2 HT 0.417000 1.00800 0 + 68673 TIP3 14803 TIP3 OH2 OT -0.834000 15.9994 0 + 68674 TIP3 14803 TIP3 H1 HT 0.417000 1.00800 0 + 68675 TIP3 14803 TIP3 H2 HT 0.417000 1.00800 0 + 68676 TIP3 14804 TIP3 OH2 OT -0.834000 15.9994 0 + 68677 TIP3 14804 TIP3 H1 HT 0.417000 1.00800 0 + 68678 TIP3 14804 TIP3 H2 HT 0.417000 1.00800 0 + 68679 TIP3 14805 TIP3 OH2 OT -0.834000 15.9994 0 + 68680 TIP3 14805 TIP3 H1 HT 0.417000 1.00800 0 + 68681 TIP3 14805 TIP3 H2 HT 0.417000 1.00800 0 + 68682 TIP3 14806 TIP3 OH2 OT -0.834000 15.9994 0 + 68683 TIP3 14806 TIP3 H1 HT 0.417000 1.00800 0 + 68684 TIP3 14806 TIP3 H2 HT 0.417000 1.00800 0 + 68685 TIP3 14807 TIP3 OH2 OT -0.834000 15.9994 0 + 68686 TIP3 14807 TIP3 H1 HT 0.417000 1.00800 0 + 68687 TIP3 14807 TIP3 H2 HT 0.417000 1.00800 0 + 68688 TIP3 14808 TIP3 OH2 OT -0.834000 15.9994 0 + 68689 TIP3 14808 TIP3 H1 HT 0.417000 1.00800 0 + 68690 TIP3 14808 TIP3 H2 HT 0.417000 1.00800 0 + 68691 TIP3 14809 TIP3 OH2 OT -0.834000 15.9994 0 + 68692 TIP3 14809 TIP3 H1 HT 0.417000 1.00800 0 + 68693 TIP3 14809 TIP3 H2 HT 0.417000 1.00800 0 + 68694 TIP3 14810 TIP3 OH2 OT -0.834000 15.9994 0 + 68695 TIP3 14810 TIP3 H1 HT 0.417000 1.00800 0 + 68696 TIP3 14810 TIP3 H2 HT 0.417000 1.00800 0 + 68697 TIP3 14811 TIP3 OH2 OT -0.834000 15.9994 0 + 68698 TIP3 14811 TIP3 H1 HT 0.417000 1.00800 0 + 68699 TIP3 14811 TIP3 H2 HT 0.417000 1.00800 0 + 68700 TIP3 14812 TIP3 OH2 OT -0.834000 15.9994 0 + 68701 TIP3 14812 TIP3 H1 HT 0.417000 1.00800 0 + 68702 TIP3 14812 TIP3 H2 HT 0.417000 1.00800 0 + 68703 TIP3 14813 TIP3 OH2 OT -0.834000 15.9994 0 + 68704 TIP3 14813 TIP3 H1 HT 0.417000 1.00800 0 + 68705 TIP3 14813 TIP3 H2 HT 0.417000 1.00800 0 + 68706 TIP3 14814 TIP3 OH2 OT -0.834000 15.9994 0 + 68707 TIP3 14814 TIP3 H1 HT 0.417000 1.00800 0 + 68708 TIP3 14814 TIP3 H2 HT 0.417000 1.00800 0 + 68709 TIP3 14815 TIP3 OH2 OT -0.834000 15.9994 0 + 68710 TIP3 14815 TIP3 H1 HT 0.417000 1.00800 0 + 68711 TIP3 14815 TIP3 H2 HT 0.417000 1.00800 0 + 68712 TIP3 14816 TIP3 OH2 OT -0.834000 15.9994 0 + 68713 TIP3 14816 TIP3 H1 HT 0.417000 1.00800 0 + 68714 TIP3 14816 TIP3 H2 HT 0.417000 1.00800 0 + 68715 TIP3 14817 TIP3 OH2 OT -0.834000 15.9994 0 + 68716 TIP3 14817 TIP3 H1 HT 0.417000 1.00800 0 + 68717 TIP3 14817 TIP3 H2 HT 0.417000 1.00800 0 + 68718 TIP3 14818 TIP3 OH2 OT -0.834000 15.9994 0 + 68719 TIP3 14818 TIP3 H1 HT 0.417000 1.00800 0 + 68720 TIP3 14818 TIP3 H2 HT 0.417000 1.00800 0 + 68721 TIP3 14819 TIP3 OH2 OT -0.834000 15.9994 0 + 68722 TIP3 14819 TIP3 H1 HT 0.417000 1.00800 0 + 68723 TIP3 14819 TIP3 H2 HT 0.417000 1.00800 0 + 68724 TIP3 14820 TIP3 OH2 OT -0.834000 15.9994 0 + 68725 TIP3 14820 TIP3 H1 HT 0.417000 1.00800 0 + 68726 TIP3 14820 TIP3 H2 HT 0.417000 1.00800 0 + 68727 TIP3 14821 TIP3 OH2 OT -0.834000 15.9994 0 + 68728 TIP3 14821 TIP3 H1 HT 0.417000 1.00800 0 + 68729 TIP3 14821 TIP3 H2 HT 0.417000 1.00800 0 + 68730 TIP3 14822 TIP3 OH2 OT -0.834000 15.9994 0 + 68731 TIP3 14822 TIP3 H1 HT 0.417000 1.00800 0 + 68732 TIP3 14822 TIP3 H2 HT 0.417000 1.00800 0 + 68733 TIP3 14823 TIP3 OH2 OT -0.834000 15.9994 0 + 68734 TIP3 14823 TIP3 H1 HT 0.417000 1.00800 0 + 68735 TIP3 14823 TIP3 H2 HT 0.417000 1.00800 0 + 68736 TIP3 14824 TIP3 OH2 OT -0.834000 15.9994 0 + 68737 TIP3 14824 TIP3 H1 HT 0.417000 1.00800 0 + 68738 TIP3 14824 TIP3 H2 HT 0.417000 1.00800 0 + 68739 TIP3 14825 TIP3 OH2 OT -0.834000 15.9994 0 + 68740 TIP3 14825 TIP3 H1 HT 0.417000 1.00800 0 + 68741 TIP3 14825 TIP3 H2 HT 0.417000 1.00800 0 + 68742 TIP3 14826 TIP3 OH2 OT -0.834000 15.9994 0 + 68743 TIP3 14826 TIP3 H1 HT 0.417000 1.00800 0 + 68744 TIP3 14826 TIP3 H2 HT 0.417000 1.00800 0 + 68745 TIP3 14827 TIP3 OH2 OT -0.834000 15.9994 0 + 68746 TIP3 14827 TIP3 H1 HT 0.417000 1.00800 0 + 68747 TIP3 14827 TIP3 H2 HT 0.417000 1.00800 0 + 68748 TIP3 14828 TIP3 OH2 OT -0.834000 15.9994 0 + 68749 TIP3 14828 TIP3 H1 HT 0.417000 1.00800 0 + 68750 TIP3 14828 TIP3 H2 HT 0.417000 1.00800 0 + 68751 TIP3 14829 TIP3 OH2 OT -0.834000 15.9994 0 + 68752 TIP3 14829 TIP3 H1 HT 0.417000 1.00800 0 + 68753 TIP3 14829 TIP3 H2 HT 0.417000 1.00800 0 + 68754 TIP3 14830 TIP3 OH2 OT -0.834000 15.9994 0 + 68755 TIP3 14830 TIP3 H1 HT 0.417000 1.00800 0 + 68756 TIP3 14830 TIP3 H2 HT 0.417000 1.00800 0 + 68757 TIP3 14831 TIP3 OH2 OT -0.834000 15.9994 0 + 68758 TIP3 14831 TIP3 H1 HT 0.417000 1.00800 0 + 68759 TIP3 14831 TIP3 H2 HT 0.417000 1.00800 0 + 68760 TIP3 14832 TIP3 OH2 OT -0.834000 15.9994 0 + 68761 TIP3 14832 TIP3 H1 HT 0.417000 1.00800 0 + 68762 TIP3 14832 TIP3 H2 HT 0.417000 1.00800 0 + 68763 TIP3 14833 TIP3 OH2 OT -0.834000 15.9994 0 + 68764 TIP3 14833 TIP3 H1 HT 0.417000 1.00800 0 + 68765 TIP3 14833 TIP3 H2 HT 0.417000 1.00800 0 + 68766 TIP3 14834 TIP3 OH2 OT -0.834000 15.9994 0 + 68767 TIP3 14834 TIP3 H1 HT 0.417000 1.00800 0 + 68768 TIP3 14834 TIP3 H2 HT 0.417000 1.00800 0 + 68769 TIP3 14835 TIP3 OH2 OT -0.834000 15.9994 0 + 68770 TIP3 14835 TIP3 H1 HT 0.417000 1.00800 0 + 68771 TIP3 14835 TIP3 H2 HT 0.417000 1.00800 0 + 68772 TIP3 14836 TIP3 OH2 OT -0.834000 15.9994 0 + 68773 TIP3 14836 TIP3 H1 HT 0.417000 1.00800 0 + 68774 TIP3 14836 TIP3 H2 HT 0.417000 1.00800 0 + 68775 TIP3 14837 TIP3 OH2 OT -0.834000 15.9994 0 + 68776 TIP3 14837 TIP3 H1 HT 0.417000 1.00800 0 + 68777 TIP3 14837 TIP3 H2 HT 0.417000 1.00800 0 + 68778 TIP3 14838 TIP3 OH2 OT -0.834000 15.9994 0 + 68779 TIP3 14838 TIP3 H1 HT 0.417000 1.00800 0 + 68780 TIP3 14838 TIP3 H2 HT 0.417000 1.00800 0 + 68781 TIP3 14839 TIP3 OH2 OT -0.834000 15.9994 0 + 68782 TIP3 14839 TIP3 H1 HT 0.417000 1.00800 0 + 68783 TIP3 14839 TIP3 H2 HT 0.417000 1.00800 0 + 68784 TIP3 14840 TIP3 OH2 OT -0.834000 15.9994 0 + 68785 TIP3 14840 TIP3 H1 HT 0.417000 1.00800 0 + 68786 TIP3 14840 TIP3 H2 HT 0.417000 1.00800 0 + 68787 TIP3 14841 TIP3 OH2 OT -0.834000 15.9994 0 + 68788 TIP3 14841 TIP3 H1 HT 0.417000 1.00800 0 + 68789 TIP3 14841 TIP3 H2 HT 0.417000 1.00800 0 + 68790 TIP3 14842 TIP3 OH2 OT -0.834000 15.9994 0 + 68791 TIP3 14842 TIP3 H1 HT 0.417000 1.00800 0 + 68792 TIP3 14842 TIP3 H2 HT 0.417000 1.00800 0 + 68793 TIP3 14843 TIP3 OH2 OT -0.834000 15.9994 0 + 68794 TIP3 14843 TIP3 H1 HT 0.417000 1.00800 0 + 68795 TIP3 14843 TIP3 H2 HT 0.417000 1.00800 0 + 68796 TIP3 14844 TIP3 OH2 OT -0.834000 15.9994 0 + 68797 TIP3 14844 TIP3 H1 HT 0.417000 1.00800 0 + 68798 TIP3 14844 TIP3 H2 HT 0.417000 1.00800 0 + 68799 TIP3 14845 TIP3 OH2 OT -0.834000 15.9994 0 + 68800 TIP3 14845 TIP3 H1 HT 0.417000 1.00800 0 + 68801 TIP3 14845 TIP3 H2 HT 0.417000 1.00800 0 + 68802 TIP3 14846 TIP3 OH2 OT -0.834000 15.9994 0 + 68803 TIP3 14846 TIP3 H1 HT 0.417000 1.00800 0 + 68804 TIP3 14846 TIP3 H2 HT 0.417000 1.00800 0 + 68805 TIP3 14847 TIP3 OH2 OT -0.834000 15.9994 0 + 68806 TIP3 14847 TIP3 H1 HT 0.417000 1.00800 0 + 68807 TIP3 14847 TIP3 H2 HT 0.417000 1.00800 0 + 68808 TIP3 14848 TIP3 OH2 OT -0.834000 15.9994 0 + 68809 TIP3 14848 TIP3 H1 HT 0.417000 1.00800 0 + 68810 TIP3 14848 TIP3 H2 HT 0.417000 1.00800 0 + 68811 TIP3 14849 TIP3 OH2 OT -0.834000 15.9994 0 + 68812 TIP3 14849 TIP3 H1 HT 0.417000 1.00800 0 + 68813 TIP3 14849 TIP3 H2 HT 0.417000 1.00800 0 + 68814 TIP3 14850 TIP3 OH2 OT -0.834000 15.9994 0 + 68815 TIP3 14850 TIP3 H1 HT 0.417000 1.00800 0 + 68816 TIP3 14850 TIP3 H2 HT 0.417000 1.00800 0 + 68817 TIP3 14851 TIP3 OH2 OT -0.834000 15.9994 0 + 68818 TIP3 14851 TIP3 H1 HT 0.417000 1.00800 0 + 68819 TIP3 14851 TIP3 H2 HT 0.417000 1.00800 0 + 68820 TIP3 14852 TIP3 OH2 OT -0.834000 15.9994 0 + 68821 TIP3 14852 TIP3 H1 HT 0.417000 1.00800 0 + 68822 TIP3 14852 TIP3 H2 HT 0.417000 1.00800 0 + 68823 TIP3 14853 TIP3 OH2 OT -0.834000 15.9994 0 + 68824 TIP3 14853 TIP3 H1 HT 0.417000 1.00800 0 + 68825 TIP3 14853 TIP3 H2 HT 0.417000 1.00800 0 + 68826 TIP3 14854 TIP3 OH2 OT -0.834000 15.9994 0 + 68827 TIP3 14854 TIP3 H1 HT 0.417000 1.00800 0 + 68828 TIP3 14854 TIP3 H2 HT 0.417000 1.00800 0 + 68829 TIP3 14855 TIP3 OH2 OT -0.834000 15.9994 0 + 68830 TIP3 14855 TIP3 H1 HT 0.417000 1.00800 0 + 68831 TIP3 14855 TIP3 H2 HT 0.417000 1.00800 0 + 68832 TIP3 14856 TIP3 OH2 OT -0.834000 15.9994 0 + 68833 TIP3 14856 TIP3 H1 HT 0.417000 1.00800 0 + 68834 TIP3 14856 TIP3 H2 HT 0.417000 1.00800 0 + 68835 TIP3 14857 TIP3 OH2 OT -0.834000 15.9994 0 + 68836 TIP3 14857 TIP3 H1 HT 0.417000 1.00800 0 + 68837 TIP3 14857 TIP3 H2 HT 0.417000 1.00800 0 + 68838 TIP3 14858 TIP3 OH2 OT -0.834000 15.9994 0 + 68839 TIP3 14858 TIP3 H1 HT 0.417000 1.00800 0 + 68840 TIP3 14858 TIP3 H2 HT 0.417000 1.00800 0 + 68841 TIP3 14859 TIP3 OH2 OT -0.834000 15.9994 0 + 68842 TIP3 14859 TIP3 H1 HT 0.417000 1.00800 0 + 68843 TIP3 14859 TIP3 H2 HT 0.417000 1.00800 0 + 68844 TIP3 14860 TIP3 OH2 OT -0.834000 15.9994 0 + 68845 TIP3 14860 TIP3 H1 HT 0.417000 1.00800 0 + 68846 TIP3 14860 TIP3 H2 HT 0.417000 1.00800 0 + 68847 TIP3 14861 TIP3 OH2 OT -0.834000 15.9994 0 + 68848 TIP3 14861 TIP3 H1 HT 0.417000 1.00800 0 + 68849 TIP3 14861 TIP3 H2 HT 0.417000 1.00800 0 + 68850 TIP3 14862 TIP3 OH2 OT -0.834000 15.9994 0 + 68851 TIP3 14862 TIP3 H1 HT 0.417000 1.00800 0 + 68852 TIP3 14862 TIP3 H2 HT 0.417000 1.00800 0 + 68853 TIP3 14863 TIP3 OH2 OT -0.834000 15.9994 0 + 68854 TIP3 14863 TIP3 H1 HT 0.417000 1.00800 0 + 68855 TIP3 14863 TIP3 H2 HT 0.417000 1.00800 0 + 68856 TIP3 14864 TIP3 OH2 OT -0.834000 15.9994 0 + 68857 TIP3 14864 TIP3 H1 HT 0.417000 1.00800 0 + 68858 TIP3 14864 TIP3 H2 HT 0.417000 1.00800 0 + 68859 TIP3 14865 TIP3 OH2 OT -0.834000 15.9994 0 + 68860 TIP3 14865 TIP3 H1 HT 0.417000 1.00800 0 + 68861 TIP3 14865 TIP3 H2 HT 0.417000 1.00800 0 + 68862 TIP3 14866 TIP3 OH2 OT -0.834000 15.9994 0 + 68863 TIP3 14866 TIP3 H1 HT 0.417000 1.00800 0 + 68864 TIP3 14866 TIP3 H2 HT 0.417000 1.00800 0 + 68865 TIP3 14867 TIP3 OH2 OT -0.834000 15.9994 0 + 68866 TIP3 14867 TIP3 H1 HT 0.417000 1.00800 0 + 68867 TIP3 14867 TIP3 H2 HT 0.417000 1.00800 0 + 68868 TIP3 14868 TIP3 OH2 OT -0.834000 15.9994 0 + 68869 TIP3 14868 TIP3 H1 HT 0.417000 1.00800 0 + 68870 TIP3 14868 TIP3 H2 HT 0.417000 1.00800 0 + 68871 TIP3 14869 TIP3 OH2 OT -0.834000 15.9994 0 + 68872 TIP3 14869 TIP3 H1 HT 0.417000 1.00800 0 + 68873 TIP3 14869 TIP3 H2 HT 0.417000 1.00800 0 + 68874 TIP3 14870 TIP3 OH2 OT -0.834000 15.9994 0 + 68875 TIP3 14870 TIP3 H1 HT 0.417000 1.00800 0 + 68876 TIP3 14870 TIP3 H2 HT 0.417000 1.00800 0 + 68877 TIP3 14871 TIP3 OH2 OT -0.834000 15.9994 0 + 68878 TIP3 14871 TIP3 H1 HT 0.417000 1.00800 0 + 68879 TIP3 14871 TIP3 H2 HT 0.417000 1.00800 0 + 68880 TIP3 14872 TIP3 OH2 OT -0.834000 15.9994 0 + 68881 TIP3 14872 TIP3 H1 HT 0.417000 1.00800 0 + 68882 TIP3 14872 TIP3 H2 HT 0.417000 1.00800 0 + 68883 TIP3 14873 TIP3 OH2 OT -0.834000 15.9994 0 + 68884 TIP3 14873 TIP3 H1 HT 0.417000 1.00800 0 + 68885 TIP3 14873 TIP3 H2 HT 0.417000 1.00800 0 + 68886 TIP3 14874 TIP3 OH2 OT -0.834000 15.9994 0 + 68887 TIP3 14874 TIP3 H1 HT 0.417000 1.00800 0 + 68888 TIP3 14874 TIP3 H2 HT 0.417000 1.00800 0 + 68889 TIP3 14875 TIP3 OH2 OT -0.834000 15.9994 0 + 68890 TIP3 14875 TIP3 H1 HT 0.417000 1.00800 0 + 68891 TIP3 14875 TIP3 H2 HT 0.417000 1.00800 0 + 68892 TIP3 14876 TIP3 OH2 OT -0.834000 15.9994 0 + 68893 TIP3 14876 TIP3 H1 HT 0.417000 1.00800 0 + 68894 TIP3 14876 TIP3 H2 HT 0.417000 1.00800 0 + 68895 TIP3 14877 TIP3 OH2 OT -0.834000 15.9994 0 + 68896 TIP3 14877 TIP3 H1 HT 0.417000 1.00800 0 + 68897 TIP3 14877 TIP3 H2 HT 0.417000 1.00800 0 + 68898 TIP3 14878 TIP3 OH2 OT -0.834000 15.9994 0 + 68899 TIP3 14878 TIP3 H1 HT 0.417000 1.00800 0 + 68900 TIP3 14878 TIP3 H2 HT 0.417000 1.00800 0 + 68901 TIP3 14879 TIP3 OH2 OT -0.834000 15.9994 0 + 68902 TIP3 14879 TIP3 H1 HT 0.417000 1.00800 0 + 68903 TIP3 14879 TIP3 H2 HT 0.417000 1.00800 0 + 68904 TIP3 14880 TIP3 OH2 OT -0.834000 15.9994 0 + 68905 TIP3 14880 TIP3 H1 HT 0.417000 1.00800 0 + 68906 TIP3 14880 TIP3 H2 HT 0.417000 1.00800 0 + 68907 TIP3 14881 TIP3 OH2 OT -0.834000 15.9994 0 + 68908 TIP3 14881 TIP3 H1 HT 0.417000 1.00800 0 + 68909 TIP3 14881 TIP3 H2 HT 0.417000 1.00800 0 + 68910 TIP3 14882 TIP3 OH2 OT -0.834000 15.9994 0 + 68911 TIP3 14882 TIP3 H1 HT 0.417000 1.00800 0 + 68912 TIP3 14882 TIP3 H2 HT 0.417000 1.00800 0 + 68913 TIP3 14883 TIP3 OH2 OT -0.834000 15.9994 0 + 68914 TIP3 14883 TIP3 H1 HT 0.417000 1.00800 0 + 68915 TIP3 14883 TIP3 H2 HT 0.417000 1.00800 0 + 68916 TIP3 14884 TIP3 OH2 OT -0.834000 15.9994 0 + 68917 TIP3 14884 TIP3 H1 HT 0.417000 1.00800 0 + 68918 TIP3 14884 TIP3 H2 HT 0.417000 1.00800 0 + 68919 TIP3 14885 TIP3 OH2 OT -0.834000 15.9994 0 + 68920 TIP3 14885 TIP3 H1 HT 0.417000 1.00800 0 + 68921 TIP3 14885 TIP3 H2 HT 0.417000 1.00800 0 + 68922 TIP3 14886 TIP3 OH2 OT -0.834000 15.9994 0 + 68923 TIP3 14886 TIP3 H1 HT 0.417000 1.00800 0 + 68924 TIP3 14886 TIP3 H2 HT 0.417000 1.00800 0 + 68925 TIP3 14887 TIP3 OH2 OT -0.834000 15.9994 0 + 68926 TIP3 14887 TIP3 H1 HT 0.417000 1.00800 0 + 68927 TIP3 14887 TIP3 H2 HT 0.417000 1.00800 0 + 68928 TIP3 14888 TIP3 OH2 OT -0.834000 15.9994 0 + 68929 TIP3 14888 TIP3 H1 HT 0.417000 1.00800 0 + 68930 TIP3 14888 TIP3 H2 HT 0.417000 1.00800 0 + 68931 TIP3 14889 TIP3 OH2 OT -0.834000 15.9994 0 + 68932 TIP3 14889 TIP3 H1 HT 0.417000 1.00800 0 + 68933 TIP3 14889 TIP3 H2 HT 0.417000 1.00800 0 + 68934 TIP3 14890 TIP3 OH2 OT -0.834000 15.9994 0 + 68935 TIP3 14890 TIP3 H1 HT 0.417000 1.00800 0 + 68936 TIP3 14890 TIP3 H2 HT 0.417000 1.00800 0 + 68937 TIP3 14891 TIP3 OH2 OT -0.834000 15.9994 0 + 68938 TIP3 14891 TIP3 H1 HT 0.417000 1.00800 0 + 68939 TIP3 14891 TIP3 H2 HT 0.417000 1.00800 0 + 68940 TIP3 14892 TIP3 OH2 OT -0.834000 15.9994 0 + 68941 TIP3 14892 TIP3 H1 HT 0.417000 1.00800 0 + 68942 TIP3 14892 TIP3 H2 HT 0.417000 1.00800 0 + 68943 TIP3 14893 TIP3 OH2 OT -0.834000 15.9994 0 + 68944 TIP3 14893 TIP3 H1 HT 0.417000 1.00800 0 + 68945 TIP3 14893 TIP3 H2 HT 0.417000 1.00800 0 + 68946 TIP3 14894 TIP3 OH2 OT -0.834000 15.9994 0 + 68947 TIP3 14894 TIP3 H1 HT 0.417000 1.00800 0 + 68948 TIP3 14894 TIP3 H2 HT 0.417000 1.00800 0 + 68949 TIP3 14895 TIP3 OH2 OT -0.834000 15.9994 0 + 68950 TIP3 14895 TIP3 H1 HT 0.417000 1.00800 0 + 68951 TIP3 14895 TIP3 H2 HT 0.417000 1.00800 0 + 68952 TIP3 14896 TIP3 OH2 OT -0.834000 15.9994 0 + 68953 TIP3 14896 TIP3 H1 HT 0.417000 1.00800 0 + 68954 TIP3 14896 TIP3 H2 HT 0.417000 1.00800 0 + 68955 TIP3 14897 TIP3 OH2 OT -0.834000 15.9994 0 + 68956 TIP3 14897 TIP3 H1 HT 0.417000 1.00800 0 + 68957 TIP3 14897 TIP3 H2 HT 0.417000 1.00800 0 + 68958 TIP3 14898 TIP3 OH2 OT -0.834000 15.9994 0 + 68959 TIP3 14898 TIP3 H1 HT 0.417000 1.00800 0 + 68960 TIP3 14898 TIP3 H2 HT 0.417000 1.00800 0 + 68961 TIP3 14899 TIP3 OH2 OT -0.834000 15.9994 0 + 68962 TIP3 14899 TIP3 H1 HT 0.417000 1.00800 0 + 68963 TIP3 14899 TIP3 H2 HT 0.417000 1.00800 0 + 68964 TIP3 14900 TIP3 OH2 OT -0.834000 15.9994 0 + 68965 TIP3 14900 TIP3 H1 HT 0.417000 1.00800 0 + 68966 TIP3 14900 TIP3 H2 HT 0.417000 1.00800 0 + 68967 TIP3 14901 TIP3 OH2 OT -0.834000 15.9994 0 + 68968 TIP3 14901 TIP3 H1 HT 0.417000 1.00800 0 + 68969 TIP3 14901 TIP3 H2 HT 0.417000 1.00800 0 + 68970 TIP3 14902 TIP3 OH2 OT -0.834000 15.9994 0 + 68971 TIP3 14902 TIP3 H1 HT 0.417000 1.00800 0 + 68972 TIP3 14902 TIP3 H2 HT 0.417000 1.00800 0 + 68973 TIP3 14903 TIP3 OH2 OT -0.834000 15.9994 0 + 68974 TIP3 14903 TIP3 H1 HT 0.417000 1.00800 0 + 68975 TIP3 14903 TIP3 H2 HT 0.417000 1.00800 0 + 68976 TIP3 14904 TIP3 OH2 OT -0.834000 15.9994 0 + 68977 TIP3 14904 TIP3 H1 HT 0.417000 1.00800 0 + 68978 TIP3 14904 TIP3 H2 HT 0.417000 1.00800 0 + 68979 TIP3 14905 TIP3 OH2 OT -0.834000 15.9994 0 + 68980 TIP3 14905 TIP3 H1 HT 0.417000 1.00800 0 + 68981 TIP3 14905 TIP3 H2 HT 0.417000 1.00800 0 + 68982 TIP3 14906 TIP3 OH2 OT -0.834000 15.9994 0 + 68983 TIP3 14906 TIP3 H1 HT 0.417000 1.00800 0 + 68984 TIP3 14906 TIP3 H2 HT 0.417000 1.00800 0 + 68985 TIP3 14907 TIP3 OH2 OT -0.834000 15.9994 0 + 68986 TIP3 14907 TIP3 H1 HT 0.417000 1.00800 0 + 68987 TIP3 14907 TIP3 H2 HT 0.417000 1.00800 0 + 68988 TIP3 14908 TIP3 OH2 OT -0.834000 15.9994 0 + 68989 TIP3 14908 TIP3 H1 HT 0.417000 1.00800 0 + 68990 TIP3 14908 TIP3 H2 HT 0.417000 1.00800 0 + 68991 TIP3 14909 TIP3 OH2 OT -0.834000 15.9994 0 + 68992 TIP3 14909 TIP3 H1 HT 0.417000 1.00800 0 + 68993 TIP3 14909 TIP3 H2 HT 0.417000 1.00800 0 + 68994 TIP3 14910 TIP3 OH2 OT -0.834000 15.9994 0 + 68995 TIP3 14910 TIP3 H1 HT 0.417000 1.00800 0 + 68996 TIP3 14910 TIP3 H2 HT 0.417000 1.00800 0 + 68997 TIP3 14911 TIP3 OH2 OT -0.834000 15.9994 0 + 68998 TIP3 14911 TIP3 H1 HT 0.417000 1.00800 0 + 68999 TIP3 14911 TIP3 H2 HT 0.417000 1.00800 0 + 69000 TIP3 14912 TIP3 OH2 OT -0.834000 15.9994 0 + 69001 TIP3 14912 TIP3 H1 HT 0.417000 1.00800 0 + 69002 TIP3 14912 TIP3 H2 HT 0.417000 1.00800 0 + 69003 TIP3 14913 TIP3 OH2 OT -0.834000 15.9994 0 + 69004 TIP3 14913 TIP3 H1 HT 0.417000 1.00800 0 + 69005 TIP3 14913 TIP3 H2 HT 0.417000 1.00800 0 + 69006 TIP3 14914 TIP3 OH2 OT -0.834000 15.9994 0 + 69007 TIP3 14914 TIP3 H1 HT 0.417000 1.00800 0 + 69008 TIP3 14914 TIP3 H2 HT 0.417000 1.00800 0 + 69009 TIP3 14915 TIP3 OH2 OT -0.834000 15.9994 0 + 69010 TIP3 14915 TIP3 H1 HT 0.417000 1.00800 0 + 69011 TIP3 14915 TIP3 H2 HT 0.417000 1.00800 0 + 69012 TIP3 14916 TIP3 OH2 OT -0.834000 15.9994 0 + 69013 TIP3 14916 TIP3 H1 HT 0.417000 1.00800 0 + 69014 TIP3 14916 TIP3 H2 HT 0.417000 1.00800 0 + 69015 TIP3 14917 TIP3 OH2 OT -0.834000 15.9994 0 + 69016 TIP3 14917 TIP3 H1 HT 0.417000 1.00800 0 + 69017 TIP3 14917 TIP3 H2 HT 0.417000 1.00800 0 + 69018 TIP3 14918 TIP3 OH2 OT -0.834000 15.9994 0 + 69019 TIP3 14918 TIP3 H1 HT 0.417000 1.00800 0 + 69020 TIP3 14918 TIP3 H2 HT 0.417000 1.00800 0 + 69021 TIP3 14919 TIP3 OH2 OT -0.834000 15.9994 0 + 69022 TIP3 14919 TIP3 H1 HT 0.417000 1.00800 0 + 69023 TIP3 14919 TIP3 H2 HT 0.417000 1.00800 0 + 69024 TIP3 14920 TIP3 OH2 OT -0.834000 15.9994 0 + 69025 TIP3 14920 TIP3 H1 HT 0.417000 1.00800 0 + 69026 TIP3 14920 TIP3 H2 HT 0.417000 1.00800 0 + 69027 TIP3 14921 TIP3 OH2 OT -0.834000 15.9994 0 + 69028 TIP3 14921 TIP3 H1 HT 0.417000 1.00800 0 + 69029 TIP3 14921 TIP3 H2 HT 0.417000 1.00800 0 + 69030 TIP3 14922 TIP3 OH2 OT -0.834000 15.9994 0 + 69031 TIP3 14922 TIP3 H1 HT 0.417000 1.00800 0 + 69032 TIP3 14922 TIP3 H2 HT 0.417000 1.00800 0 + 69033 TIP3 14923 TIP3 OH2 OT -0.834000 15.9994 0 + 69034 TIP3 14923 TIP3 H1 HT 0.417000 1.00800 0 + 69035 TIP3 14923 TIP3 H2 HT 0.417000 1.00800 0 + 69036 TIP3 14924 TIP3 OH2 OT -0.834000 15.9994 0 + 69037 TIP3 14924 TIP3 H1 HT 0.417000 1.00800 0 + 69038 TIP3 14924 TIP3 H2 HT 0.417000 1.00800 0 + 69039 TIP3 14925 TIP3 OH2 OT -0.834000 15.9994 0 + 69040 TIP3 14925 TIP3 H1 HT 0.417000 1.00800 0 + 69041 TIP3 14925 TIP3 H2 HT 0.417000 1.00800 0 + 69042 TIP3 14926 TIP3 OH2 OT -0.834000 15.9994 0 + 69043 TIP3 14926 TIP3 H1 HT 0.417000 1.00800 0 + 69044 TIP3 14926 TIP3 H2 HT 0.417000 1.00800 0 + 69045 TIP3 14927 TIP3 OH2 OT -0.834000 15.9994 0 + 69046 TIP3 14927 TIP3 H1 HT 0.417000 1.00800 0 + 69047 TIP3 14927 TIP3 H2 HT 0.417000 1.00800 0 + 69048 TIP3 14928 TIP3 OH2 OT -0.834000 15.9994 0 + 69049 TIP3 14928 TIP3 H1 HT 0.417000 1.00800 0 + 69050 TIP3 14928 TIP3 H2 HT 0.417000 1.00800 0 + 69051 TIP3 14929 TIP3 OH2 OT -0.834000 15.9994 0 + 69052 TIP3 14929 TIP3 H1 HT 0.417000 1.00800 0 + 69053 TIP3 14929 TIP3 H2 HT 0.417000 1.00800 0 + 69054 TIP3 14930 TIP3 OH2 OT -0.834000 15.9994 0 + 69055 TIP3 14930 TIP3 H1 HT 0.417000 1.00800 0 + 69056 TIP3 14930 TIP3 H2 HT 0.417000 1.00800 0 + 69057 TIP3 14931 TIP3 OH2 OT -0.834000 15.9994 0 + 69058 TIP3 14931 TIP3 H1 HT 0.417000 1.00800 0 + 69059 TIP3 14931 TIP3 H2 HT 0.417000 1.00800 0 + 69060 TIP3 14932 TIP3 OH2 OT -0.834000 15.9994 0 + 69061 TIP3 14932 TIP3 H1 HT 0.417000 1.00800 0 + 69062 TIP3 14932 TIP3 H2 HT 0.417000 1.00800 0 + 69063 TIP3 14933 TIP3 OH2 OT -0.834000 15.9994 0 + 69064 TIP3 14933 TIP3 H1 HT 0.417000 1.00800 0 + 69065 TIP3 14933 TIP3 H2 HT 0.417000 1.00800 0 + 69066 TIP3 14934 TIP3 OH2 OT -0.834000 15.9994 0 + 69067 TIP3 14934 TIP3 H1 HT 0.417000 1.00800 0 + 69068 TIP3 14934 TIP3 H2 HT 0.417000 1.00800 0 + 69069 TIP3 14935 TIP3 OH2 OT -0.834000 15.9994 0 + 69070 TIP3 14935 TIP3 H1 HT 0.417000 1.00800 0 + 69071 TIP3 14935 TIP3 H2 HT 0.417000 1.00800 0 + 69072 TIP3 14936 TIP3 OH2 OT -0.834000 15.9994 0 + 69073 TIP3 14936 TIP3 H1 HT 0.417000 1.00800 0 + 69074 TIP3 14936 TIP3 H2 HT 0.417000 1.00800 0 + 69075 TIP3 14937 TIP3 OH2 OT -0.834000 15.9994 0 + 69076 TIP3 14937 TIP3 H1 HT 0.417000 1.00800 0 + 69077 TIP3 14937 TIP3 H2 HT 0.417000 1.00800 0 + 69078 TIP3 14938 TIP3 OH2 OT -0.834000 15.9994 0 + 69079 TIP3 14938 TIP3 H1 HT 0.417000 1.00800 0 + 69080 TIP3 14938 TIP3 H2 HT 0.417000 1.00800 0 + 69081 TIP3 14939 TIP3 OH2 OT -0.834000 15.9994 0 + 69082 TIP3 14939 TIP3 H1 HT 0.417000 1.00800 0 + 69083 TIP3 14939 TIP3 H2 HT 0.417000 1.00800 0 + 69084 TIP3 14940 TIP3 OH2 OT -0.834000 15.9994 0 + 69085 TIP3 14940 TIP3 H1 HT 0.417000 1.00800 0 + 69086 TIP3 14940 TIP3 H2 HT 0.417000 1.00800 0 + 69087 TIP3 14941 TIP3 OH2 OT -0.834000 15.9994 0 + 69088 TIP3 14941 TIP3 H1 HT 0.417000 1.00800 0 + 69089 TIP3 14941 TIP3 H2 HT 0.417000 1.00800 0 + 69090 TIP3 14942 TIP3 OH2 OT -0.834000 15.9994 0 + 69091 TIP3 14942 TIP3 H1 HT 0.417000 1.00800 0 + 69092 TIP3 14942 TIP3 H2 HT 0.417000 1.00800 0 + 69093 TIP3 14943 TIP3 OH2 OT -0.834000 15.9994 0 + 69094 TIP3 14943 TIP3 H1 HT 0.417000 1.00800 0 + 69095 TIP3 14943 TIP3 H2 HT 0.417000 1.00800 0 + 69096 TIP3 14944 TIP3 OH2 OT -0.834000 15.9994 0 + 69097 TIP3 14944 TIP3 H1 HT 0.417000 1.00800 0 + 69098 TIP3 14944 TIP3 H2 HT 0.417000 1.00800 0 + 69099 TIP3 14945 TIP3 OH2 OT -0.834000 15.9994 0 + 69100 TIP3 14945 TIP3 H1 HT 0.417000 1.00800 0 + 69101 TIP3 14945 TIP3 H2 HT 0.417000 1.00800 0 + 69102 TIP3 14946 TIP3 OH2 OT -0.834000 15.9994 0 + 69103 TIP3 14946 TIP3 H1 HT 0.417000 1.00800 0 + 69104 TIP3 14946 TIP3 H2 HT 0.417000 1.00800 0 + 69105 TIP3 14947 TIP3 OH2 OT -0.834000 15.9994 0 + 69106 TIP3 14947 TIP3 H1 HT 0.417000 1.00800 0 + 69107 TIP3 14947 TIP3 H2 HT 0.417000 1.00800 0 + 69108 TIP3 14948 TIP3 OH2 OT -0.834000 15.9994 0 + 69109 TIP3 14948 TIP3 H1 HT 0.417000 1.00800 0 + 69110 TIP3 14948 TIP3 H2 HT 0.417000 1.00800 0 + 69111 TIP3 14949 TIP3 OH2 OT -0.834000 15.9994 0 + 69112 TIP3 14949 TIP3 H1 HT 0.417000 1.00800 0 + 69113 TIP3 14949 TIP3 H2 HT 0.417000 1.00800 0 + 69114 TIP3 14950 TIP3 OH2 OT -0.834000 15.9994 0 + 69115 TIP3 14950 TIP3 H1 HT 0.417000 1.00800 0 + 69116 TIP3 14950 TIP3 H2 HT 0.417000 1.00800 0 + 69117 TIP3 14951 TIP3 OH2 OT -0.834000 15.9994 0 + 69118 TIP3 14951 TIP3 H1 HT 0.417000 1.00800 0 + 69119 TIP3 14951 TIP3 H2 HT 0.417000 1.00800 0 + 69120 TIP3 14952 TIP3 OH2 OT -0.834000 15.9994 0 + 69121 TIP3 14952 TIP3 H1 HT 0.417000 1.00800 0 + 69122 TIP3 14952 TIP3 H2 HT 0.417000 1.00800 0 + 69123 TIP3 14953 TIP3 OH2 OT -0.834000 15.9994 0 + 69124 TIP3 14953 TIP3 H1 HT 0.417000 1.00800 0 + 69125 TIP3 14953 TIP3 H2 HT 0.417000 1.00800 0 + 69126 TIP3 14954 TIP3 OH2 OT -0.834000 15.9994 0 + 69127 TIP3 14954 TIP3 H1 HT 0.417000 1.00800 0 + 69128 TIP3 14954 TIP3 H2 HT 0.417000 1.00800 0 + 69129 TIP3 14955 TIP3 OH2 OT -0.834000 15.9994 0 + 69130 TIP3 14955 TIP3 H1 HT 0.417000 1.00800 0 + 69131 TIP3 14955 TIP3 H2 HT 0.417000 1.00800 0 + 69132 TIP3 14956 TIP3 OH2 OT -0.834000 15.9994 0 + 69133 TIP3 14956 TIP3 H1 HT 0.417000 1.00800 0 + 69134 TIP3 14956 TIP3 H2 HT 0.417000 1.00800 0 + 69135 TIP3 14957 TIP3 OH2 OT -0.834000 15.9994 0 + 69136 TIP3 14957 TIP3 H1 HT 0.417000 1.00800 0 + 69137 TIP3 14957 TIP3 H2 HT 0.417000 1.00800 0 + 69138 TIP3 14958 TIP3 OH2 OT -0.834000 15.9994 0 + 69139 TIP3 14958 TIP3 H1 HT 0.417000 1.00800 0 + 69140 TIP3 14958 TIP3 H2 HT 0.417000 1.00800 0 + 69141 TIP3 14959 TIP3 OH2 OT -0.834000 15.9994 0 + 69142 TIP3 14959 TIP3 H1 HT 0.417000 1.00800 0 + 69143 TIP3 14959 TIP3 H2 HT 0.417000 1.00800 0 + 69144 TIP3 14960 TIP3 OH2 OT -0.834000 15.9994 0 + 69145 TIP3 14960 TIP3 H1 HT 0.417000 1.00800 0 + 69146 TIP3 14960 TIP3 H2 HT 0.417000 1.00800 0 + 69147 TIP3 14961 TIP3 OH2 OT -0.834000 15.9994 0 + 69148 TIP3 14961 TIP3 H1 HT 0.417000 1.00800 0 + 69149 TIP3 14961 TIP3 H2 HT 0.417000 1.00800 0 + 69150 TIP3 14962 TIP3 OH2 OT -0.834000 15.9994 0 + 69151 TIP3 14962 TIP3 H1 HT 0.417000 1.00800 0 + 69152 TIP3 14962 TIP3 H2 HT 0.417000 1.00800 0 + 69153 TIP3 14963 TIP3 OH2 OT -0.834000 15.9994 0 + 69154 TIP3 14963 TIP3 H1 HT 0.417000 1.00800 0 + 69155 TIP3 14963 TIP3 H2 HT 0.417000 1.00800 0 + 69156 TIP3 14964 TIP3 OH2 OT -0.834000 15.9994 0 + 69157 TIP3 14964 TIP3 H1 HT 0.417000 1.00800 0 + 69158 TIP3 14964 TIP3 H2 HT 0.417000 1.00800 0 + 69159 TIP3 14965 TIP3 OH2 OT -0.834000 15.9994 0 + 69160 TIP3 14965 TIP3 H1 HT 0.417000 1.00800 0 + 69161 TIP3 14965 TIP3 H2 HT 0.417000 1.00800 0 + 69162 TIP3 14966 TIP3 OH2 OT -0.834000 15.9994 0 + 69163 TIP3 14966 TIP3 H1 HT 0.417000 1.00800 0 + 69164 TIP3 14966 TIP3 H2 HT 0.417000 1.00800 0 + 69165 TIP3 14967 TIP3 OH2 OT -0.834000 15.9994 0 + 69166 TIP3 14967 TIP3 H1 HT 0.417000 1.00800 0 + 69167 TIP3 14967 TIP3 H2 HT 0.417000 1.00800 0 + 69168 TIP3 14968 TIP3 OH2 OT -0.834000 15.9994 0 + 69169 TIP3 14968 TIP3 H1 HT 0.417000 1.00800 0 + 69170 TIP3 14968 TIP3 H2 HT 0.417000 1.00800 0 + 69171 TIP3 14969 TIP3 OH2 OT -0.834000 15.9994 0 + 69172 TIP3 14969 TIP3 H1 HT 0.417000 1.00800 0 + 69173 TIP3 14969 TIP3 H2 HT 0.417000 1.00800 0 + 69174 TIP3 14970 TIP3 OH2 OT -0.834000 15.9994 0 + 69175 TIP3 14970 TIP3 H1 HT 0.417000 1.00800 0 + 69176 TIP3 14970 TIP3 H2 HT 0.417000 1.00800 0 + 69177 TIP3 14971 TIP3 OH2 OT -0.834000 15.9994 0 + 69178 TIP3 14971 TIP3 H1 HT 0.417000 1.00800 0 + 69179 TIP3 14971 TIP3 H2 HT 0.417000 1.00800 0 + 69180 TIP3 14972 TIP3 OH2 OT -0.834000 15.9994 0 + 69181 TIP3 14972 TIP3 H1 HT 0.417000 1.00800 0 + 69182 TIP3 14972 TIP3 H2 HT 0.417000 1.00800 0 + 69183 TIP3 14973 TIP3 OH2 OT -0.834000 15.9994 0 + 69184 TIP3 14973 TIP3 H1 HT 0.417000 1.00800 0 + 69185 TIP3 14973 TIP3 H2 HT 0.417000 1.00800 0 + 69186 TIP3 14974 TIP3 OH2 OT -0.834000 15.9994 0 + 69187 TIP3 14974 TIP3 H1 HT 0.417000 1.00800 0 + 69188 TIP3 14974 TIP3 H2 HT 0.417000 1.00800 0 + 69189 TIP3 14975 TIP3 OH2 OT -0.834000 15.9994 0 + 69190 TIP3 14975 TIP3 H1 HT 0.417000 1.00800 0 + 69191 TIP3 14975 TIP3 H2 HT 0.417000 1.00800 0 + 69192 TIP3 14976 TIP3 OH2 OT -0.834000 15.9994 0 + 69193 TIP3 14976 TIP3 H1 HT 0.417000 1.00800 0 + 69194 TIP3 14976 TIP3 H2 HT 0.417000 1.00800 0 + 69195 TIP3 14977 TIP3 OH2 OT -0.834000 15.9994 0 + 69196 TIP3 14977 TIP3 H1 HT 0.417000 1.00800 0 + 69197 TIP3 14977 TIP3 H2 HT 0.417000 1.00800 0 + 69198 TIP3 14978 TIP3 OH2 OT -0.834000 15.9994 0 + 69199 TIP3 14978 TIP3 H1 HT 0.417000 1.00800 0 + 69200 TIP3 14978 TIP3 H2 HT 0.417000 1.00800 0 + 69201 TIP3 14979 TIP3 OH2 OT -0.834000 15.9994 0 + 69202 TIP3 14979 TIP3 H1 HT 0.417000 1.00800 0 + 69203 TIP3 14979 TIP3 H2 HT 0.417000 1.00800 0 + 69204 TIP3 14980 TIP3 OH2 OT -0.834000 15.9994 0 + 69205 TIP3 14980 TIP3 H1 HT 0.417000 1.00800 0 + 69206 TIP3 14980 TIP3 H2 HT 0.417000 1.00800 0 + 69207 TIP3 14981 TIP3 OH2 OT -0.834000 15.9994 0 + 69208 TIP3 14981 TIP3 H1 HT 0.417000 1.00800 0 + 69209 TIP3 14981 TIP3 H2 HT 0.417000 1.00800 0 + 69210 TIP3 14982 TIP3 OH2 OT -0.834000 15.9994 0 + 69211 TIP3 14982 TIP3 H1 HT 0.417000 1.00800 0 + 69212 TIP3 14982 TIP3 H2 HT 0.417000 1.00800 0 + 69213 TIP3 14983 TIP3 OH2 OT -0.834000 15.9994 0 + 69214 TIP3 14983 TIP3 H1 HT 0.417000 1.00800 0 + 69215 TIP3 14983 TIP3 H2 HT 0.417000 1.00800 0 + 69216 TIP3 14984 TIP3 OH2 OT -0.834000 15.9994 0 + 69217 TIP3 14984 TIP3 H1 HT 0.417000 1.00800 0 + 69218 TIP3 14984 TIP3 H2 HT 0.417000 1.00800 0 + 69219 TIP3 14985 TIP3 OH2 OT -0.834000 15.9994 0 + 69220 TIP3 14985 TIP3 H1 HT 0.417000 1.00800 0 + 69221 TIP3 14985 TIP3 H2 HT 0.417000 1.00800 0 + 69222 TIP3 14986 TIP3 OH2 OT -0.834000 15.9994 0 + 69223 TIP3 14986 TIP3 H1 HT 0.417000 1.00800 0 + 69224 TIP3 14986 TIP3 H2 HT 0.417000 1.00800 0 + 69225 TIP3 14987 TIP3 OH2 OT -0.834000 15.9994 0 + 69226 TIP3 14987 TIP3 H1 HT 0.417000 1.00800 0 + 69227 TIP3 14987 TIP3 H2 HT 0.417000 1.00800 0 + 69228 TIP3 14988 TIP3 OH2 OT -0.834000 15.9994 0 + 69229 TIP3 14988 TIP3 H1 HT 0.417000 1.00800 0 + 69230 TIP3 14988 TIP3 H2 HT 0.417000 1.00800 0 + 69231 TIP3 14989 TIP3 OH2 OT -0.834000 15.9994 0 + 69232 TIP3 14989 TIP3 H1 HT 0.417000 1.00800 0 + 69233 TIP3 14989 TIP3 H2 HT 0.417000 1.00800 0 + 69234 TIP3 14990 TIP3 OH2 OT -0.834000 15.9994 0 + 69235 TIP3 14990 TIP3 H1 HT 0.417000 1.00800 0 + 69236 TIP3 14990 TIP3 H2 HT 0.417000 1.00800 0 + 69237 TIP3 14991 TIP3 OH2 OT -0.834000 15.9994 0 + 69238 TIP3 14991 TIP3 H1 HT 0.417000 1.00800 0 + 69239 TIP3 14991 TIP3 H2 HT 0.417000 1.00800 0 + 69240 TIP3 14992 TIP3 OH2 OT -0.834000 15.9994 0 + 69241 TIP3 14992 TIP3 H1 HT 0.417000 1.00800 0 + 69242 TIP3 14992 TIP3 H2 HT 0.417000 1.00800 0 + 69243 TIP3 14993 TIP3 OH2 OT -0.834000 15.9994 0 + 69244 TIP3 14993 TIP3 H1 HT 0.417000 1.00800 0 + 69245 TIP3 14993 TIP3 H2 HT 0.417000 1.00800 0 + 69246 TIP3 14994 TIP3 OH2 OT -0.834000 15.9994 0 + 69247 TIP3 14994 TIP3 H1 HT 0.417000 1.00800 0 + 69248 TIP3 14994 TIP3 H2 HT 0.417000 1.00800 0 + 69249 TIP3 14995 TIP3 OH2 OT -0.834000 15.9994 0 + 69250 TIP3 14995 TIP3 H1 HT 0.417000 1.00800 0 + 69251 TIP3 14995 TIP3 H2 HT 0.417000 1.00800 0 + 69252 TIP3 14996 TIP3 OH2 OT -0.834000 15.9994 0 + 69253 TIP3 14996 TIP3 H1 HT 0.417000 1.00800 0 + 69254 TIP3 14996 TIP3 H2 HT 0.417000 1.00800 0 + 69255 TIP3 14997 TIP3 OH2 OT -0.834000 15.9994 0 + 69256 TIP3 14997 TIP3 H1 HT 0.417000 1.00800 0 + 69257 TIP3 14997 TIP3 H2 HT 0.417000 1.00800 0 + 69258 TIP3 14998 TIP3 OH2 OT -0.834000 15.9994 0 + 69259 TIP3 14998 TIP3 H1 HT 0.417000 1.00800 0 + 69260 TIP3 14998 TIP3 H2 HT 0.417000 1.00800 0 + 69261 TIP3 14999 TIP3 OH2 OT -0.834000 15.9994 0 + 69262 TIP3 14999 TIP3 H1 HT 0.417000 1.00800 0 + 69263 TIP3 14999 TIP3 H2 HT 0.417000 1.00800 0 + 69264 TIP3 15000 TIP3 OH2 OT -0.834000 15.9994 0 + 69265 TIP3 15000 TIP3 H1 HT 0.417000 1.00800 0 + 69266 TIP3 15000 TIP3 H2 HT 0.417000 1.00800 0 + 69267 TIP3 15001 TIP3 OH2 OT -0.834000 15.9994 0 + 69268 TIP3 15001 TIP3 H1 HT 0.417000 1.00800 0 + 69269 TIP3 15001 TIP3 H2 HT 0.417000 1.00800 0 + 69270 TIP3 15002 TIP3 OH2 OT -0.834000 15.9994 0 + 69271 TIP3 15002 TIP3 H1 HT 0.417000 1.00800 0 + 69272 TIP3 15002 TIP3 H2 HT 0.417000 1.00800 0 + 69273 TIP3 15003 TIP3 OH2 OT -0.834000 15.9994 0 + 69274 TIP3 15003 TIP3 H1 HT 0.417000 1.00800 0 + 69275 TIP3 15003 TIP3 H2 HT 0.417000 1.00800 0 + 69276 TIP3 15004 TIP3 OH2 OT -0.834000 15.9994 0 + 69277 TIP3 15004 TIP3 H1 HT 0.417000 1.00800 0 + 69278 TIP3 15004 TIP3 H2 HT 0.417000 1.00800 0 + 69279 TIP3 15005 TIP3 OH2 OT -0.834000 15.9994 0 + 69280 TIP3 15005 TIP3 H1 HT 0.417000 1.00800 0 + 69281 TIP3 15005 TIP3 H2 HT 0.417000 1.00800 0 + 69282 TIP3 15006 TIP3 OH2 OT -0.834000 15.9994 0 + 69283 TIP3 15006 TIP3 H1 HT 0.417000 1.00800 0 + 69284 TIP3 15006 TIP3 H2 HT 0.417000 1.00800 0 + 69285 TIP3 15007 TIP3 OH2 OT -0.834000 15.9994 0 + 69286 TIP3 15007 TIP3 H1 HT 0.417000 1.00800 0 + 69287 TIP3 15007 TIP3 H2 HT 0.417000 1.00800 0 + 69288 TIP3 15008 TIP3 OH2 OT -0.834000 15.9994 0 + 69289 TIP3 15008 TIP3 H1 HT 0.417000 1.00800 0 + 69290 TIP3 15008 TIP3 H2 HT 0.417000 1.00800 0 + 69291 TIP3 15009 TIP3 OH2 OT -0.834000 15.9994 0 + 69292 TIP3 15009 TIP3 H1 HT 0.417000 1.00800 0 + 69293 TIP3 15009 TIP3 H2 HT 0.417000 1.00800 0 + 69294 TIP3 15010 TIP3 OH2 OT -0.834000 15.9994 0 + 69295 TIP3 15010 TIP3 H1 HT 0.417000 1.00800 0 + 69296 TIP3 15010 TIP3 H2 HT 0.417000 1.00800 0 + 69297 TIP3 15011 TIP3 OH2 OT -0.834000 15.9994 0 + 69298 TIP3 15011 TIP3 H1 HT 0.417000 1.00800 0 + 69299 TIP3 15011 TIP3 H2 HT 0.417000 1.00800 0 + 69300 TIP3 15012 TIP3 OH2 OT -0.834000 15.9994 0 + 69301 TIP3 15012 TIP3 H1 HT 0.417000 1.00800 0 + 69302 TIP3 15012 TIP3 H2 HT 0.417000 1.00800 0 + 69303 TIP3 15013 TIP3 OH2 OT -0.834000 15.9994 0 + 69304 TIP3 15013 TIP3 H1 HT 0.417000 1.00800 0 + 69305 TIP3 15013 TIP3 H2 HT 0.417000 1.00800 0 + 69306 TIP3 15014 TIP3 OH2 OT -0.834000 15.9994 0 + 69307 TIP3 15014 TIP3 H1 HT 0.417000 1.00800 0 + 69308 TIP3 15014 TIP3 H2 HT 0.417000 1.00800 0 + 69309 TIP3 15015 TIP3 OH2 OT -0.834000 15.9994 0 + 69310 TIP3 15015 TIP3 H1 HT 0.417000 1.00800 0 + 69311 TIP3 15015 TIP3 H2 HT 0.417000 1.00800 0 + 69312 TIP3 15016 TIP3 OH2 OT -0.834000 15.9994 0 + 69313 TIP3 15016 TIP3 H1 HT 0.417000 1.00800 0 + 69314 TIP3 15016 TIP3 H2 HT 0.417000 1.00800 0 + 69315 TIP3 15017 TIP3 OH2 OT -0.834000 15.9994 0 + 69316 TIP3 15017 TIP3 H1 HT 0.417000 1.00800 0 + 69317 TIP3 15017 TIP3 H2 HT 0.417000 1.00800 0 + 69318 TIP3 15018 TIP3 OH2 OT -0.834000 15.9994 0 + 69319 TIP3 15018 TIP3 H1 HT 0.417000 1.00800 0 + 69320 TIP3 15018 TIP3 H2 HT 0.417000 1.00800 0 + 69321 TIP3 15019 TIP3 OH2 OT -0.834000 15.9994 0 + 69322 TIP3 15019 TIP3 H1 HT 0.417000 1.00800 0 + 69323 TIP3 15019 TIP3 H2 HT 0.417000 1.00800 0 + 69324 TIP3 15020 TIP3 OH2 OT -0.834000 15.9994 0 + 69325 TIP3 15020 TIP3 H1 HT 0.417000 1.00800 0 + 69326 TIP3 15020 TIP3 H2 HT 0.417000 1.00800 0 + 69327 TIP3 15021 TIP3 OH2 OT -0.834000 15.9994 0 + 69328 TIP3 15021 TIP3 H1 HT 0.417000 1.00800 0 + 69329 TIP3 15021 TIP3 H2 HT 0.417000 1.00800 0 + 69330 TIP3 15022 TIP3 OH2 OT -0.834000 15.9994 0 + 69331 TIP3 15022 TIP3 H1 HT 0.417000 1.00800 0 + 69332 TIP3 15022 TIP3 H2 HT 0.417000 1.00800 0 + 69333 TIP3 15023 TIP3 OH2 OT -0.834000 15.9994 0 + 69334 TIP3 15023 TIP3 H1 HT 0.417000 1.00800 0 + 69335 TIP3 15023 TIP3 H2 HT 0.417000 1.00800 0 + 69336 TIP3 15024 TIP3 OH2 OT -0.834000 15.9994 0 + 69337 TIP3 15024 TIP3 H1 HT 0.417000 1.00800 0 + 69338 TIP3 15024 TIP3 H2 HT 0.417000 1.00800 0 + 69339 TIP3 15025 TIP3 OH2 OT -0.834000 15.9994 0 + 69340 TIP3 15025 TIP3 H1 HT 0.417000 1.00800 0 + 69341 TIP3 15025 TIP3 H2 HT 0.417000 1.00800 0 + 69342 TIP3 15026 TIP3 OH2 OT -0.834000 15.9994 0 + 69343 TIP3 15026 TIP3 H1 HT 0.417000 1.00800 0 + 69344 TIP3 15026 TIP3 H2 HT 0.417000 1.00800 0 + 69345 TIP3 15027 TIP3 OH2 OT -0.834000 15.9994 0 + 69346 TIP3 15027 TIP3 H1 HT 0.417000 1.00800 0 + 69347 TIP3 15027 TIP3 H2 HT 0.417000 1.00800 0 + 69348 TIP3 15028 TIP3 OH2 OT -0.834000 15.9994 0 + 69349 TIP3 15028 TIP3 H1 HT 0.417000 1.00800 0 + 69350 TIP3 15028 TIP3 H2 HT 0.417000 1.00800 0 + 69351 TIP3 15029 TIP3 OH2 OT -0.834000 15.9994 0 + 69352 TIP3 15029 TIP3 H1 HT 0.417000 1.00800 0 + 69353 TIP3 15029 TIP3 H2 HT 0.417000 1.00800 0 + 69354 TIP3 15030 TIP3 OH2 OT -0.834000 15.9994 0 + 69355 TIP3 15030 TIP3 H1 HT 0.417000 1.00800 0 + 69356 TIP3 15030 TIP3 H2 HT 0.417000 1.00800 0 + 69357 TIP3 15031 TIP3 OH2 OT -0.834000 15.9994 0 + 69358 TIP3 15031 TIP3 H1 HT 0.417000 1.00800 0 + 69359 TIP3 15031 TIP3 H2 HT 0.417000 1.00800 0 + 69360 TIP3 15032 TIP3 OH2 OT -0.834000 15.9994 0 + 69361 TIP3 15032 TIP3 H1 HT 0.417000 1.00800 0 + 69362 TIP3 15032 TIP3 H2 HT 0.417000 1.00800 0 + 69363 TIP3 15033 TIP3 OH2 OT -0.834000 15.9994 0 + 69364 TIP3 15033 TIP3 H1 HT 0.417000 1.00800 0 + 69365 TIP3 15033 TIP3 H2 HT 0.417000 1.00800 0 + 69366 TIP3 15034 TIP3 OH2 OT -0.834000 15.9994 0 + 69367 TIP3 15034 TIP3 H1 HT 0.417000 1.00800 0 + 69368 TIP3 15034 TIP3 H2 HT 0.417000 1.00800 0 + 69369 TIP3 15035 TIP3 OH2 OT -0.834000 15.9994 0 + 69370 TIP3 15035 TIP3 H1 HT 0.417000 1.00800 0 + 69371 TIP3 15035 TIP3 H2 HT 0.417000 1.00800 0 + 69372 TIP3 15036 TIP3 OH2 OT -0.834000 15.9994 0 + 69373 TIP3 15036 TIP3 H1 HT 0.417000 1.00800 0 + 69374 TIP3 15036 TIP3 H2 HT 0.417000 1.00800 0 + 69375 TIP3 15037 TIP3 OH2 OT -0.834000 15.9994 0 + 69376 TIP3 15037 TIP3 H1 HT 0.417000 1.00800 0 + 69377 TIP3 15037 TIP3 H2 HT 0.417000 1.00800 0 + 69378 TIP3 15038 TIP3 OH2 OT -0.834000 15.9994 0 + 69379 TIP3 15038 TIP3 H1 HT 0.417000 1.00800 0 + 69380 TIP3 15038 TIP3 H2 HT 0.417000 1.00800 0 + 69381 TIP3 15039 TIP3 OH2 OT -0.834000 15.9994 0 + 69382 TIP3 15039 TIP3 H1 HT 0.417000 1.00800 0 + 69383 TIP3 15039 TIP3 H2 HT 0.417000 1.00800 0 + 69384 TIP3 15040 TIP3 OH2 OT -0.834000 15.9994 0 + 69385 TIP3 15040 TIP3 H1 HT 0.417000 1.00800 0 + 69386 TIP3 15040 TIP3 H2 HT 0.417000 1.00800 0 + 69387 TIP3 15041 TIP3 OH2 OT -0.834000 15.9994 0 + 69388 TIP3 15041 TIP3 H1 HT 0.417000 1.00800 0 + 69389 TIP3 15041 TIP3 H2 HT 0.417000 1.00800 0 + 69390 TIP3 15042 TIP3 OH2 OT -0.834000 15.9994 0 + 69391 TIP3 15042 TIP3 H1 HT 0.417000 1.00800 0 + 69392 TIP3 15042 TIP3 H2 HT 0.417000 1.00800 0 + 69393 TIP3 15043 TIP3 OH2 OT -0.834000 15.9994 0 + 69394 TIP3 15043 TIP3 H1 HT 0.417000 1.00800 0 + 69395 TIP3 15043 TIP3 H2 HT 0.417000 1.00800 0 + 69396 TIP3 15044 TIP3 OH2 OT -0.834000 15.9994 0 + 69397 TIP3 15044 TIP3 H1 HT 0.417000 1.00800 0 + 69398 TIP3 15044 TIP3 H2 HT 0.417000 1.00800 0 + 69399 TIP3 15045 TIP3 OH2 OT -0.834000 15.9994 0 + 69400 TIP3 15045 TIP3 H1 HT 0.417000 1.00800 0 + 69401 TIP3 15045 TIP3 H2 HT 0.417000 1.00800 0 + 69402 TIP3 15046 TIP3 OH2 OT -0.834000 15.9994 0 + 69403 TIP3 15046 TIP3 H1 HT 0.417000 1.00800 0 + 69404 TIP3 15046 TIP3 H2 HT 0.417000 1.00800 0 + 69405 TIP3 15047 TIP3 OH2 OT -0.834000 15.9994 0 + 69406 TIP3 15047 TIP3 H1 HT 0.417000 1.00800 0 + 69407 TIP3 15047 TIP3 H2 HT 0.417000 1.00800 0 + 69408 TIP3 15048 TIP3 OH2 OT -0.834000 15.9994 0 + 69409 TIP3 15048 TIP3 H1 HT 0.417000 1.00800 0 + 69410 TIP3 15048 TIP3 H2 HT 0.417000 1.00800 0 + 69411 TIP3 15049 TIP3 OH2 OT -0.834000 15.9994 0 + 69412 TIP3 15049 TIP3 H1 HT 0.417000 1.00800 0 + 69413 TIP3 15049 TIP3 H2 HT 0.417000 1.00800 0 + 69414 TIP3 15050 TIP3 OH2 OT -0.834000 15.9994 0 + 69415 TIP3 15050 TIP3 H1 HT 0.417000 1.00800 0 + 69416 TIP3 15050 TIP3 H2 HT 0.417000 1.00800 0 + 69417 TIP3 15051 TIP3 OH2 OT -0.834000 15.9994 0 + 69418 TIP3 15051 TIP3 H1 HT 0.417000 1.00800 0 + 69419 TIP3 15051 TIP3 H2 HT 0.417000 1.00800 0 + 69420 TIP3 15052 TIP3 OH2 OT -0.834000 15.9994 0 + 69421 TIP3 15052 TIP3 H1 HT 0.417000 1.00800 0 + 69422 TIP3 15052 TIP3 H2 HT 0.417000 1.00800 0 + 69423 TIP3 15053 TIP3 OH2 OT -0.834000 15.9994 0 + 69424 TIP3 15053 TIP3 H1 HT 0.417000 1.00800 0 + 69425 TIP3 15053 TIP3 H2 HT 0.417000 1.00800 0 + 69426 TIP3 15054 TIP3 OH2 OT -0.834000 15.9994 0 + 69427 TIP3 15054 TIP3 H1 HT 0.417000 1.00800 0 + 69428 TIP3 15054 TIP3 H2 HT 0.417000 1.00800 0 + 69429 TIP3 15055 TIP3 OH2 OT -0.834000 15.9994 0 + 69430 TIP3 15055 TIP3 H1 HT 0.417000 1.00800 0 + 69431 TIP3 15055 TIP3 H2 HT 0.417000 1.00800 0 + 69432 TIP3 15056 TIP3 OH2 OT -0.834000 15.9994 0 + 69433 TIP3 15056 TIP3 H1 HT 0.417000 1.00800 0 + 69434 TIP3 15056 TIP3 H2 HT 0.417000 1.00800 0 + 69435 TIP3 15057 TIP3 OH2 OT -0.834000 15.9994 0 + 69436 TIP3 15057 TIP3 H1 HT 0.417000 1.00800 0 + 69437 TIP3 15057 TIP3 H2 HT 0.417000 1.00800 0 + 69438 TIP3 15058 TIP3 OH2 OT -0.834000 15.9994 0 + 69439 TIP3 15058 TIP3 H1 HT 0.417000 1.00800 0 + 69440 TIP3 15058 TIP3 H2 HT 0.417000 1.00800 0 + 69441 TIP3 15059 TIP3 OH2 OT -0.834000 15.9994 0 + 69442 TIP3 15059 TIP3 H1 HT 0.417000 1.00800 0 + 69443 TIP3 15059 TIP3 H2 HT 0.417000 1.00800 0 + 69444 TIP3 15060 TIP3 OH2 OT -0.834000 15.9994 0 + 69445 TIP3 15060 TIP3 H1 HT 0.417000 1.00800 0 + 69446 TIP3 15060 TIP3 H2 HT 0.417000 1.00800 0 + 69447 TIP3 15061 TIP3 OH2 OT -0.834000 15.9994 0 + 69448 TIP3 15061 TIP3 H1 HT 0.417000 1.00800 0 + 69449 TIP3 15061 TIP3 H2 HT 0.417000 1.00800 0 + 69450 TIP3 15062 TIP3 OH2 OT -0.834000 15.9994 0 + 69451 TIP3 15062 TIP3 H1 HT 0.417000 1.00800 0 + 69452 TIP3 15062 TIP3 H2 HT 0.417000 1.00800 0 + 69453 TIP3 15063 TIP3 OH2 OT -0.834000 15.9994 0 + 69454 TIP3 15063 TIP3 H1 HT 0.417000 1.00800 0 + 69455 TIP3 15063 TIP3 H2 HT 0.417000 1.00800 0 + 69456 TIP3 15064 TIP3 OH2 OT -0.834000 15.9994 0 + 69457 TIP3 15064 TIP3 H1 HT 0.417000 1.00800 0 + 69458 TIP3 15064 TIP3 H2 HT 0.417000 1.00800 0 + 69459 TIP3 15065 TIP3 OH2 OT -0.834000 15.9994 0 + 69460 TIP3 15065 TIP3 H1 HT 0.417000 1.00800 0 + 69461 TIP3 15065 TIP3 H2 HT 0.417000 1.00800 0 + 69462 TIP3 15066 TIP3 OH2 OT -0.834000 15.9994 0 + 69463 TIP3 15066 TIP3 H1 HT 0.417000 1.00800 0 + 69464 TIP3 15066 TIP3 H2 HT 0.417000 1.00800 0 + 69465 TIP3 15067 TIP3 OH2 OT -0.834000 15.9994 0 + 69466 TIP3 15067 TIP3 H1 HT 0.417000 1.00800 0 + 69467 TIP3 15067 TIP3 H2 HT 0.417000 1.00800 0 + 69468 TIP3 15068 TIP3 OH2 OT -0.834000 15.9994 0 + 69469 TIP3 15068 TIP3 H1 HT 0.417000 1.00800 0 + 69470 TIP3 15068 TIP3 H2 HT 0.417000 1.00800 0 + 69471 TIP3 15069 TIP3 OH2 OT -0.834000 15.9994 0 + 69472 TIP3 15069 TIP3 H1 HT 0.417000 1.00800 0 + 69473 TIP3 15069 TIP3 H2 HT 0.417000 1.00800 0 + 69474 TIP3 15070 TIP3 OH2 OT -0.834000 15.9994 0 + 69475 TIP3 15070 TIP3 H1 HT 0.417000 1.00800 0 + 69476 TIP3 15070 TIP3 H2 HT 0.417000 1.00800 0 + 69477 TIP3 15071 TIP3 OH2 OT -0.834000 15.9994 0 + 69478 TIP3 15071 TIP3 H1 HT 0.417000 1.00800 0 + 69479 TIP3 15071 TIP3 H2 HT 0.417000 1.00800 0 + 69480 TIP3 15072 TIP3 OH2 OT -0.834000 15.9994 0 + 69481 TIP3 15072 TIP3 H1 HT 0.417000 1.00800 0 + 69482 TIP3 15072 TIP3 H2 HT 0.417000 1.00800 0 + 69483 TIP3 15073 TIP3 OH2 OT -0.834000 15.9994 0 + 69484 TIP3 15073 TIP3 H1 HT 0.417000 1.00800 0 + 69485 TIP3 15073 TIP3 H2 HT 0.417000 1.00800 0 + 69486 TIP3 15074 TIP3 OH2 OT -0.834000 15.9994 0 + 69487 TIP3 15074 TIP3 H1 HT 0.417000 1.00800 0 + 69488 TIP3 15074 TIP3 H2 HT 0.417000 1.00800 0 + 69489 TIP3 15075 TIP3 OH2 OT -0.834000 15.9994 0 + 69490 TIP3 15075 TIP3 H1 HT 0.417000 1.00800 0 + 69491 TIP3 15075 TIP3 H2 HT 0.417000 1.00800 0 + 69492 TIP3 15076 TIP3 OH2 OT -0.834000 15.9994 0 + 69493 TIP3 15076 TIP3 H1 HT 0.417000 1.00800 0 + 69494 TIP3 15076 TIP3 H2 HT 0.417000 1.00800 0 + 69495 TIP3 15077 TIP3 OH2 OT -0.834000 15.9994 0 + 69496 TIP3 15077 TIP3 H1 HT 0.417000 1.00800 0 + 69497 TIP3 15077 TIP3 H2 HT 0.417000 1.00800 0 + 69498 TIP3 15078 TIP3 OH2 OT -0.834000 15.9994 0 + 69499 TIP3 15078 TIP3 H1 HT 0.417000 1.00800 0 + 69500 TIP3 15078 TIP3 H2 HT 0.417000 1.00800 0 + 69501 TIP3 15079 TIP3 OH2 OT -0.834000 15.9994 0 + 69502 TIP3 15079 TIP3 H1 HT 0.417000 1.00800 0 + 69503 TIP3 15079 TIP3 H2 HT 0.417000 1.00800 0 + 69504 TIP3 15080 TIP3 OH2 OT -0.834000 15.9994 0 + 69505 TIP3 15080 TIP3 H1 HT 0.417000 1.00800 0 + 69506 TIP3 15080 TIP3 H2 HT 0.417000 1.00800 0 + 69507 TIP3 15081 TIP3 OH2 OT -0.834000 15.9994 0 + 69508 TIP3 15081 TIP3 H1 HT 0.417000 1.00800 0 + 69509 TIP3 15081 TIP3 H2 HT 0.417000 1.00800 0 + 69510 TIP3 15082 TIP3 OH2 OT -0.834000 15.9994 0 + 69511 TIP3 15082 TIP3 H1 HT 0.417000 1.00800 0 + 69512 TIP3 15082 TIP3 H2 HT 0.417000 1.00800 0 + 69513 TIP3 15083 TIP3 OH2 OT -0.834000 15.9994 0 + 69514 TIP3 15083 TIP3 H1 HT 0.417000 1.00800 0 + 69515 TIP3 15083 TIP3 H2 HT 0.417000 1.00800 0 + 69516 TIP3 15084 TIP3 OH2 OT -0.834000 15.9994 0 + 69517 TIP3 15084 TIP3 H1 HT 0.417000 1.00800 0 + 69518 TIP3 15084 TIP3 H2 HT 0.417000 1.00800 0 + 69519 TIP3 15085 TIP3 OH2 OT -0.834000 15.9994 0 + 69520 TIP3 15085 TIP3 H1 HT 0.417000 1.00800 0 + 69521 TIP3 15085 TIP3 H2 HT 0.417000 1.00800 0 + 69522 TIP3 15086 TIP3 OH2 OT -0.834000 15.9994 0 + 69523 TIP3 15086 TIP3 H1 HT 0.417000 1.00800 0 + 69524 TIP3 15086 TIP3 H2 HT 0.417000 1.00800 0 + 69525 TIP3 15087 TIP3 OH2 OT -0.834000 15.9994 0 + 69526 TIP3 15087 TIP3 H1 HT 0.417000 1.00800 0 + 69527 TIP3 15087 TIP3 H2 HT 0.417000 1.00800 0 + 69528 TIP3 15088 TIP3 OH2 OT -0.834000 15.9994 0 + 69529 TIP3 15088 TIP3 H1 HT 0.417000 1.00800 0 + 69530 TIP3 15088 TIP3 H2 HT 0.417000 1.00800 0 + 69531 TIP3 15089 TIP3 OH2 OT -0.834000 15.9994 0 + 69532 TIP3 15089 TIP3 H1 HT 0.417000 1.00800 0 + 69533 TIP3 15089 TIP3 H2 HT 0.417000 1.00800 0 + 69534 TIP3 15090 TIP3 OH2 OT -0.834000 15.9994 0 + 69535 TIP3 15090 TIP3 H1 HT 0.417000 1.00800 0 + 69536 TIP3 15090 TIP3 H2 HT 0.417000 1.00800 0 + 69537 TIP3 15091 TIP3 OH2 OT -0.834000 15.9994 0 + 69538 TIP3 15091 TIP3 H1 HT 0.417000 1.00800 0 + 69539 TIP3 15091 TIP3 H2 HT 0.417000 1.00800 0 + 69540 TIP3 15092 TIP3 OH2 OT -0.834000 15.9994 0 + 69541 TIP3 15092 TIP3 H1 HT 0.417000 1.00800 0 + 69542 TIP3 15092 TIP3 H2 HT 0.417000 1.00800 0 + 69543 TIP3 15093 TIP3 OH2 OT -0.834000 15.9994 0 + 69544 TIP3 15093 TIP3 H1 HT 0.417000 1.00800 0 + 69545 TIP3 15093 TIP3 H2 HT 0.417000 1.00800 0 + 69546 TIP3 15094 TIP3 OH2 OT -0.834000 15.9994 0 + 69547 TIP3 15094 TIP3 H1 HT 0.417000 1.00800 0 + 69548 TIP3 15094 TIP3 H2 HT 0.417000 1.00800 0 + 69549 TIP3 15095 TIP3 OH2 OT -0.834000 15.9994 0 + 69550 TIP3 15095 TIP3 H1 HT 0.417000 1.00800 0 + 69551 TIP3 15095 TIP3 H2 HT 0.417000 1.00800 0 + 69552 TIP3 15096 TIP3 OH2 OT -0.834000 15.9994 0 + 69553 TIP3 15096 TIP3 H1 HT 0.417000 1.00800 0 + 69554 TIP3 15096 TIP3 H2 HT 0.417000 1.00800 0 + 69555 TIP3 15097 TIP3 OH2 OT -0.834000 15.9994 0 + 69556 TIP3 15097 TIP3 H1 HT 0.417000 1.00800 0 + 69557 TIP3 15097 TIP3 H2 HT 0.417000 1.00800 0 + 69558 TIP3 15098 TIP3 OH2 OT -0.834000 15.9994 0 + 69559 TIP3 15098 TIP3 H1 HT 0.417000 1.00800 0 + 69560 TIP3 15098 TIP3 H2 HT 0.417000 1.00800 0 + 69561 TIP3 15099 TIP3 OH2 OT -0.834000 15.9994 0 + 69562 TIP3 15099 TIP3 H1 HT 0.417000 1.00800 0 + 69563 TIP3 15099 TIP3 H2 HT 0.417000 1.00800 0 + 69564 TIP3 15100 TIP3 OH2 OT -0.834000 15.9994 0 + 69565 TIP3 15100 TIP3 H1 HT 0.417000 1.00800 0 + 69566 TIP3 15100 TIP3 H2 HT 0.417000 1.00800 0 + 69567 TIP3 15101 TIP3 OH2 OT -0.834000 15.9994 0 + 69568 TIP3 15101 TIP3 H1 HT 0.417000 1.00800 0 + 69569 TIP3 15101 TIP3 H2 HT 0.417000 1.00800 0 + 69570 TIP3 15102 TIP3 OH2 OT -0.834000 15.9994 0 + 69571 TIP3 15102 TIP3 H1 HT 0.417000 1.00800 0 + 69572 TIP3 15102 TIP3 H2 HT 0.417000 1.00800 0 + 69573 TIP3 15103 TIP3 OH2 OT -0.834000 15.9994 0 + 69574 TIP3 15103 TIP3 H1 HT 0.417000 1.00800 0 + 69575 TIP3 15103 TIP3 H2 HT 0.417000 1.00800 0 + 69576 TIP3 15104 TIP3 OH2 OT -0.834000 15.9994 0 + 69577 TIP3 15104 TIP3 H1 HT 0.417000 1.00800 0 + 69578 TIP3 15104 TIP3 H2 HT 0.417000 1.00800 0 + 69579 TIP3 15105 TIP3 OH2 OT -0.834000 15.9994 0 + 69580 TIP3 15105 TIP3 H1 HT 0.417000 1.00800 0 + 69581 TIP3 15105 TIP3 H2 HT 0.417000 1.00800 0 + 69582 TIP3 15106 TIP3 OH2 OT -0.834000 15.9994 0 + 69583 TIP3 15106 TIP3 H1 HT 0.417000 1.00800 0 + 69584 TIP3 15106 TIP3 H2 HT 0.417000 1.00800 0 + 69585 TIP3 15107 TIP3 OH2 OT -0.834000 15.9994 0 + 69586 TIP3 15107 TIP3 H1 HT 0.417000 1.00800 0 + 69587 TIP3 15107 TIP3 H2 HT 0.417000 1.00800 0 + 69588 TIP3 15108 TIP3 OH2 OT -0.834000 15.9994 0 + 69589 TIP3 15108 TIP3 H1 HT 0.417000 1.00800 0 + 69590 TIP3 15108 TIP3 H2 HT 0.417000 1.00800 0 + 69591 TIP3 15109 TIP3 OH2 OT -0.834000 15.9994 0 + 69592 TIP3 15109 TIP3 H1 HT 0.417000 1.00800 0 + 69593 TIP3 15109 TIP3 H2 HT 0.417000 1.00800 0 + 69594 TIP3 15110 TIP3 OH2 OT -0.834000 15.9994 0 + 69595 TIP3 15110 TIP3 H1 HT 0.417000 1.00800 0 + 69596 TIP3 15110 TIP3 H2 HT 0.417000 1.00800 0 + 69597 TIP3 15111 TIP3 OH2 OT -0.834000 15.9994 0 + 69598 TIP3 15111 TIP3 H1 HT 0.417000 1.00800 0 + 69599 TIP3 15111 TIP3 H2 HT 0.417000 1.00800 0 + 69600 TIP3 15112 TIP3 OH2 OT -0.834000 15.9994 0 + 69601 TIP3 15112 TIP3 H1 HT 0.417000 1.00800 0 + 69602 TIP3 15112 TIP3 H2 HT 0.417000 1.00800 0 + 69603 TIP3 15113 TIP3 OH2 OT -0.834000 15.9994 0 + 69604 TIP3 15113 TIP3 H1 HT 0.417000 1.00800 0 + 69605 TIP3 15113 TIP3 H2 HT 0.417000 1.00800 0 + 69606 TIP3 15114 TIP3 OH2 OT -0.834000 15.9994 0 + 69607 TIP3 15114 TIP3 H1 HT 0.417000 1.00800 0 + 69608 TIP3 15114 TIP3 H2 HT 0.417000 1.00800 0 + 69609 TIP3 15115 TIP3 OH2 OT -0.834000 15.9994 0 + 69610 TIP3 15115 TIP3 H1 HT 0.417000 1.00800 0 + 69611 TIP3 15115 TIP3 H2 HT 0.417000 1.00800 0 + 69612 TIP3 15116 TIP3 OH2 OT -0.834000 15.9994 0 + 69613 TIP3 15116 TIP3 H1 HT 0.417000 1.00800 0 + 69614 TIP3 15116 TIP3 H2 HT 0.417000 1.00800 0 + 69615 TIP3 15117 TIP3 OH2 OT -0.834000 15.9994 0 + 69616 TIP3 15117 TIP3 H1 HT 0.417000 1.00800 0 + 69617 TIP3 15117 TIP3 H2 HT 0.417000 1.00800 0 + 69618 TIP3 15118 TIP3 OH2 OT -0.834000 15.9994 0 + 69619 TIP3 15118 TIP3 H1 HT 0.417000 1.00800 0 + 69620 TIP3 15118 TIP3 H2 HT 0.417000 1.00800 0 + 69621 TIP3 15119 TIP3 OH2 OT -0.834000 15.9994 0 + 69622 TIP3 15119 TIP3 H1 HT 0.417000 1.00800 0 + 69623 TIP3 15119 TIP3 H2 HT 0.417000 1.00800 0 + 69624 TIP3 15120 TIP3 OH2 OT -0.834000 15.9994 0 + 69625 TIP3 15120 TIP3 H1 HT 0.417000 1.00800 0 + 69626 TIP3 15120 TIP3 H2 HT 0.417000 1.00800 0 + 69627 TIP3 15121 TIP3 OH2 OT -0.834000 15.9994 0 + 69628 TIP3 15121 TIP3 H1 HT 0.417000 1.00800 0 + 69629 TIP3 15121 TIP3 H2 HT 0.417000 1.00800 0 + 69630 TIP3 15122 TIP3 OH2 OT -0.834000 15.9994 0 + 69631 TIP3 15122 TIP3 H1 HT 0.417000 1.00800 0 + 69632 TIP3 15122 TIP3 H2 HT 0.417000 1.00800 0 + 69633 TIP3 15123 TIP3 OH2 OT -0.834000 15.9994 0 + 69634 TIP3 15123 TIP3 H1 HT 0.417000 1.00800 0 + 69635 TIP3 15123 TIP3 H2 HT 0.417000 1.00800 0 + 69636 TIP3 15124 TIP3 OH2 OT -0.834000 15.9994 0 + 69637 TIP3 15124 TIP3 H1 HT 0.417000 1.00800 0 + 69638 TIP3 15124 TIP3 H2 HT 0.417000 1.00800 0 + 69639 TIP3 15125 TIP3 OH2 OT -0.834000 15.9994 0 + 69640 TIP3 15125 TIP3 H1 HT 0.417000 1.00800 0 + 69641 TIP3 15125 TIP3 H2 HT 0.417000 1.00800 0 + 69642 TIP3 15126 TIP3 OH2 OT -0.834000 15.9994 0 + 69643 TIP3 15126 TIP3 H1 HT 0.417000 1.00800 0 + 69644 TIP3 15126 TIP3 H2 HT 0.417000 1.00800 0 + 69645 TIP3 15127 TIP3 OH2 OT -0.834000 15.9994 0 + 69646 TIP3 15127 TIP3 H1 HT 0.417000 1.00800 0 + 69647 TIP3 15127 TIP3 H2 HT 0.417000 1.00800 0 + 69648 TIP3 15128 TIP3 OH2 OT -0.834000 15.9994 0 + 69649 TIP3 15128 TIP3 H1 HT 0.417000 1.00800 0 + 69650 TIP3 15128 TIP3 H2 HT 0.417000 1.00800 0 + 69651 TIP3 15129 TIP3 OH2 OT -0.834000 15.9994 0 + 69652 TIP3 15129 TIP3 H1 HT 0.417000 1.00800 0 + 69653 TIP3 15129 TIP3 H2 HT 0.417000 1.00800 0 + 69654 TIP3 15130 TIP3 OH2 OT -0.834000 15.9994 0 + 69655 TIP3 15130 TIP3 H1 HT 0.417000 1.00800 0 + 69656 TIP3 15130 TIP3 H2 HT 0.417000 1.00800 0 + 69657 TIP3 15131 TIP3 OH2 OT -0.834000 15.9994 0 + 69658 TIP3 15131 TIP3 H1 HT 0.417000 1.00800 0 + 69659 TIP3 15131 TIP3 H2 HT 0.417000 1.00800 0 + 69660 TIP3 15132 TIP3 OH2 OT -0.834000 15.9994 0 + 69661 TIP3 15132 TIP3 H1 HT 0.417000 1.00800 0 + 69662 TIP3 15132 TIP3 H2 HT 0.417000 1.00800 0 + 69663 TIP3 15133 TIP3 OH2 OT -0.834000 15.9994 0 + 69664 TIP3 15133 TIP3 H1 HT 0.417000 1.00800 0 + 69665 TIP3 15133 TIP3 H2 HT 0.417000 1.00800 0 + 69666 TIP3 15134 TIP3 OH2 OT -0.834000 15.9994 0 + 69667 TIP3 15134 TIP3 H1 HT 0.417000 1.00800 0 + 69668 TIP3 15134 TIP3 H2 HT 0.417000 1.00800 0 + 69669 TIP3 15135 TIP3 OH2 OT -0.834000 15.9994 0 + 69670 TIP3 15135 TIP3 H1 HT 0.417000 1.00800 0 + 69671 TIP3 15135 TIP3 H2 HT 0.417000 1.00800 0 + 69672 TIP3 15136 TIP3 OH2 OT -0.834000 15.9994 0 + 69673 TIP3 15136 TIP3 H1 HT 0.417000 1.00800 0 + 69674 TIP3 15136 TIP3 H2 HT 0.417000 1.00800 0 + 69675 TIP3 15137 TIP3 OH2 OT -0.834000 15.9994 0 + 69676 TIP3 15137 TIP3 H1 HT 0.417000 1.00800 0 + 69677 TIP3 15137 TIP3 H2 HT 0.417000 1.00800 0 + 69678 TIP3 15138 TIP3 OH2 OT -0.834000 15.9994 0 + 69679 TIP3 15138 TIP3 H1 HT 0.417000 1.00800 0 + 69680 TIP3 15138 TIP3 H2 HT 0.417000 1.00800 0 + 69681 TIP3 15139 TIP3 OH2 OT -0.834000 15.9994 0 + 69682 TIP3 15139 TIP3 H1 HT 0.417000 1.00800 0 + 69683 TIP3 15139 TIP3 H2 HT 0.417000 1.00800 0 + 69684 TIP3 15140 TIP3 OH2 OT -0.834000 15.9994 0 + 69685 TIP3 15140 TIP3 H1 HT 0.417000 1.00800 0 + 69686 TIP3 15140 TIP3 H2 HT 0.417000 1.00800 0 + 69687 TIP3 15141 TIP3 OH2 OT -0.834000 15.9994 0 + 69688 TIP3 15141 TIP3 H1 HT 0.417000 1.00800 0 + 69689 TIP3 15141 TIP3 H2 HT 0.417000 1.00800 0 + 69690 TIP3 15142 TIP3 OH2 OT -0.834000 15.9994 0 + 69691 TIP3 15142 TIP3 H1 HT 0.417000 1.00800 0 + 69692 TIP3 15142 TIP3 H2 HT 0.417000 1.00800 0 + 69693 TIP3 15143 TIP3 OH2 OT -0.834000 15.9994 0 + 69694 TIP3 15143 TIP3 H1 HT 0.417000 1.00800 0 + 69695 TIP3 15143 TIP3 H2 HT 0.417000 1.00800 0 + 69696 TIP3 15144 TIP3 OH2 OT -0.834000 15.9994 0 + 69697 TIP3 15144 TIP3 H1 HT 0.417000 1.00800 0 + 69698 TIP3 15144 TIP3 H2 HT 0.417000 1.00800 0 + 69699 TIP3 15145 TIP3 OH2 OT -0.834000 15.9994 0 + 69700 TIP3 15145 TIP3 H1 HT 0.417000 1.00800 0 + 69701 TIP3 15145 TIP3 H2 HT 0.417000 1.00800 0 + 69702 TIP3 15146 TIP3 OH2 OT -0.834000 15.9994 0 + 69703 TIP3 15146 TIP3 H1 HT 0.417000 1.00800 0 + 69704 TIP3 15146 TIP3 H2 HT 0.417000 1.00800 0 + 69705 TIP3 15147 TIP3 OH2 OT -0.834000 15.9994 0 + 69706 TIP3 15147 TIP3 H1 HT 0.417000 1.00800 0 + 69707 TIP3 15147 TIP3 H2 HT 0.417000 1.00800 0 + 69708 TIP3 15148 TIP3 OH2 OT -0.834000 15.9994 0 + 69709 TIP3 15148 TIP3 H1 HT 0.417000 1.00800 0 + 69710 TIP3 15148 TIP3 H2 HT 0.417000 1.00800 0 + 69711 TIP3 15149 TIP3 OH2 OT -0.834000 15.9994 0 + 69712 TIP3 15149 TIP3 H1 HT 0.417000 1.00800 0 + 69713 TIP3 15149 TIP3 H2 HT 0.417000 1.00800 0 + 69714 TIP3 15150 TIP3 OH2 OT -0.834000 15.9994 0 + 69715 TIP3 15150 TIP3 H1 HT 0.417000 1.00800 0 + 69716 TIP3 15150 TIP3 H2 HT 0.417000 1.00800 0 + 69717 TIP3 15151 TIP3 OH2 OT -0.834000 15.9994 0 + 69718 TIP3 15151 TIP3 H1 HT 0.417000 1.00800 0 + 69719 TIP3 15151 TIP3 H2 HT 0.417000 1.00800 0 + 69720 TIP3 15152 TIP3 OH2 OT -0.834000 15.9994 0 + 69721 TIP3 15152 TIP3 H1 HT 0.417000 1.00800 0 + 69722 TIP3 15152 TIP3 H2 HT 0.417000 1.00800 0 + 69723 TIP3 15153 TIP3 OH2 OT -0.834000 15.9994 0 + 69724 TIP3 15153 TIP3 H1 HT 0.417000 1.00800 0 + 69725 TIP3 15153 TIP3 H2 HT 0.417000 1.00800 0 + 69726 TIP3 15154 TIP3 OH2 OT -0.834000 15.9994 0 + 69727 TIP3 15154 TIP3 H1 HT 0.417000 1.00800 0 + 69728 TIP3 15154 TIP3 H2 HT 0.417000 1.00800 0 + 69729 TIP3 15155 TIP3 OH2 OT -0.834000 15.9994 0 + 69730 TIP3 15155 TIP3 H1 HT 0.417000 1.00800 0 + 69731 TIP3 15155 TIP3 H2 HT 0.417000 1.00800 0 + 69732 TIP3 15156 TIP3 OH2 OT -0.834000 15.9994 0 + 69733 TIP3 15156 TIP3 H1 HT 0.417000 1.00800 0 + 69734 TIP3 15156 TIP3 H2 HT 0.417000 1.00800 0 + 69735 TIP3 15157 TIP3 OH2 OT -0.834000 15.9994 0 + 69736 TIP3 15157 TIP3 H1 HT 0.417000 1.00800 0 + 69737 TIP3 15157 TIP3 H2 HT 0.417000 1.00800 0 + 69738 TIP3 15158 TIP3 OH2 OT -0.834000 15.9994 0 + 69739 TIP3 15158 TIP3 H1 HT 0.417000 1.00800 0 + 69740 TIP3 15158 TIP3 H2 HT 0.417000 1.00800 0 + 69741 TIP3 15159 TIP3 OH2 OT -0.834000 15.9994 0 + 69742 TIP3 15159 TIP3 H1 HT 0.417000 1.00800 0 + 69743 TIP3 15159 TIP3 H2 HT 0.417000 1.00800 0 + 69744 TIP3 15160 TIP3 OH2 OT -0.834000 15.9994 0 + 69745 TIP3 15160 TIP3 H1 HT 0.417000 1.00800 0 + 69746 TIP3 15160 TIP3 H2 HT 0.417000 1.00800 0 + 69747 TIP3 15161 TIP3 OH2 OT -0.834000 15.9994 0 + 69748 TIP3 15161 TIP3 H1 HT 0.417000 1.00800 0 + 69749 TIP3 15161 TIP3 H2 HT 0.417000 1.00800 0 + 69750 TIP3 15162 TIP3 OH2 OT -0.834000 15.9994 0 + 69751 TIP3 15162 TIP3 H1 HT 0.417000 1.00800 0 + 69752 TIP3 15162 TIP3 H2 HT 0.417000 1.00800 0 + 69753 TIP3 15163 TIP3 OH2 OT -0.834000 15.9994 0 + 69754 TIP3 15163 TIP3 H1 HT 0.417000 1.00800 0 + 69755 TIP3 15163 TIP3 H2 HT 0.417000 1.00800 0 + 69756 TIP3 15164 TIP3 OH2 OT -0.834000 15.9994 0 + 69757 TIP3 15164 TIP3 H1 HT 0.417000 1.00800 0 + 69758 TIP3 15164 TIP3 H2 HT 0.417000 1.00800 0 + 69759 TIP3 15165 TIP3 OH2 OT -0.834000 15.9994 0 + 69760 TIP3 15165 TIP3 H1 HT 0.417000 1.00800 0 + 69761 TIP3 15165 TIP3 H2 HT 0.417000 1.00800 0 + 69762 TIP3 15166 TIP3 OH2 OT -0.834000 15.9994 0 + 69763 TIP3 15166 TIP3 H1 HT 0.417000 1.00800 0 + 69764 TIP3 15166 TIP3 H2 HT 0.417000 1.00800 0 + 69765 TIP3 15167 TIP3 OH2 OT -0.834000 15.9994 0 + 69766 TIP3 15167 TIP3 H1 HT 0.417000 1.00800 0 + 69767 TIP3 15167 TIP3 H2 HT 0.417000 1.00800 0 + 69768 TIP3 15168 TIP3 OH2 OT -0.834000 15.9994 0 + 69769 TIP3 15168 TIP3 H1 HT 0.417000 1.00800 0 + 69770 TIP3 15168 TIP3 H2 HT 0.417000 1.00800 0 + 69771 TIP3 15169 TIP3 OH2 OT -0.834000 15.9994 0 + 69772 TIP3 15169 TIP3 H1 HT 0.417000 1.00800 0 + 69773 TIP3 15169 TIP3 H2 HT 0.417000 1.00800 0 + 69774 TIP3 15170 TIP3 OH2 OT -0.834000 15.9994 0 + 69775 TIP3 15170 TIP3 H1 HT 0.417000 1.00800 0 + 69776 TIP3 15170 TIP3 H2 HT 0.417000 1.00800 0 + 69777 TIP3 15171 TIP3 OH2 OT -0.834000 15.9994 0 + 69778 TIP3 15171 TIP3 H1 HT 0.417000 1.00800 0 + 69779 TIP3 15171 TIP3 H2 HT 0.417000 1.00800 0 + 69780 TIP3 15172 TIP3 OH2 OT -0.834000 15.9994 0 + 69781 TIP3 15172 TIP3 H1 HT 0.417000 1.00800 0 + 69782 TIP3 15172 TIP3 H2 HT 0.417000 1.00800 0 + 69783 TIP3 15173 TIP3 OH2 OT -0.834000 15.9994 0 + 69784 TIP3 15173 TIP3 H1 HT 0.417000 1.00800 0 + 69785 TIP3 15173 TIP3 H2 HT 0.417000 1.00800 0 + 69786 TIP3 15174 TIP3 OH2 OT -0.834000 15.9994 0 + 69787 TIP3 15174 TIP3 H1 HT 0.417000 1.00800 0 + 69788 TIP3 15174 TIP3 H2 HT 0.417000 1.00800 0 + 69789 TIP3 15175 TIP3 OH2 OT -0.834000 15.9994 0 + 69790 TIP3 15175 TIP3 H1 HT 0.417000 1.00800 0 + 69791 TIP3 15175 TIP3 H2 HT 0.417000 1.00800 0 + 69792 TIP3 15176 TIP3 OH2 OT -0.834000 15.9994 0 + 69793 TIP3 15176 TIP3 H1 HT 0.417000 1.00800 0 + 69794 TIP3 15176 TIP3 H2 HT 0.417000 1.00800 0 + 69795 TIP3 15177 TIP3 OH2 OT -0.834000 15.9994 0 + 69796 TIP3 15177 TIP3 H1 HT 0.417000 1.00800 0 + 69797 TIP3 15177 TIP3 H2 HT 0.417000 1.00800 0 + 69798 TIP3 15178 TIP3 OH2 OT -0.834000 15.9994 0 + 69799 TIP3 15178 TIP3 H1 HT 0.417000 1.00800 0 + 69800 TIP3 15178 TIP3 H2 HT 0.417000 1.00800 0 + 69801 TIP3 15179 TIP3 OH2 OT -0.834000 15.9994 0 + 69802 TIP3 15179 TIP3 H1 HT 0.417000 1.00800 0 + 69803 TIP3 15179 TIP3 H2 HT 0.417000 1.00800 0 + 69804 TIP3 15180 TIP3 OH2 OT -0.834000 15.9994 0 + 69805 TIP3 15180 TIP3 H1 HT 0.417000 1.00800 0 + 69806 TIP3 15180 TIP3 H2 HT 0.417000 1.00800 0 + 69807 TIP3 15181 TIP3 OH2 OT -0.834000 15.9994 0 + 69808 TIP3 15181 TIP3 H1 HT 0.417000 1.00800 0 + 69809 TIP3 15181 TIP3 H2 HT 0.417000 1.00800 0 + 69810 TIP3 15182 TIP3 OH2 OT -0.834000 15.9994 0 + 69811 TIP3 15182 TIP3 H1 HT 0.417000 1.00800 0 + 69812 TIP3 15182 TIP3 H2 HT 0.417000 1.00800 0 + 69813 TIP3 15183 TIP3 OH2 OT -0.834000 15.9994 0 + 69814 TIP3 15183 TIP3 H1 HT 0.417000 1.00800 0 + 69815 TIP3 15183 TIP3 H2 HT 0.417000 1.00800 0 + 69816 TIP3 15184 TIP3 OH2 OT -0.834000 15.9994 0 + 69817 TIP3 15184 TIP3 H1 HT 0.417000 1.00800 0 + 69818 TIP3 15184 TIP3 H2 HT 0.417000 1.00800 0 + 69819 TIP3 15185 TIP3 OH2 OT -0.834000 15.9994 0 + 69820 TIP3 15185 TIP3 H1 HT 0.417000 1.00800 0 + 69821 TIP3 15185 TIP3 H2 HT 0.417000 1.00800 0 + 69822 TIP3 15186 TIP3 OH2 OT -0.834000 15.9994 0 + 69823 TIP3 15186 TIP3 H1 HT 0.417000 1.00800 0 + 69824 TIP3 15186 TIP3 H2 HT 0.417000 1.00800 0 + 69825 TIP3 15187 TIP3 OH2 OT -0.834000 15.9994 0 + 69826 TIP3 15187 TIP3 H1 HT 0.417000 1.00800 0 + 69827 TIP3 15187 TIP3 H2 HT 0.417000 1.00800 0 + 69828 TIP3 15188 TIP3 OH2 OT -0.834000 15.9994 0 + 69829 TIP3 15188 TIP3 H1 HT 0.417000 1.00800 0 + 69830 TIP3 15188 TIP3 H2 HT 0.417000 1.00800 0 + 69831 TIP3 15189 TIP3 OH2 OT -0.834000 15.9994 0 + 69832 TIP3 15189 TIP3 H1 HT 0.417000 1.00800 0 + 69833 TIP3 15189 TIP3 H2 HT 0.417000 1.00800 0 + 69834 TIP3 15190 TIP3 OH2 OT -0.834000 15.9994 0 + 69835 TIP3 15190 TIP3 H1 HT 0.417000 1.00800 0 + 69836 TIP3 15190 TIP3 H2 HT 0.417000 1.00800 0 + 69837 TIP3 15191 TIP3 OH2 OT -0.834000 15.9994 0 + 69838 TIP3 15191 TIP3 H1 HT 0.417000 1.00800 0 + 69839 TIP3 15191 TIP3 H2 HT 0.417000 1.00800 0 + 69840 TIP3 15192 TIP3 OH2 OT -0.834000 15.9994 0 + 69841 TIP3 15192 TIP3 H1 HT 0.417000 1.00800 0 + 69842 TIP3 15192 TIP3 H2 HT 0.417000 1.00800 0 + 69843 TIP3 15193 TIP3 OH2 OT -0.834000 15.9994 0 + 69844 TIP3 15193 TIP3 H1 HT 0.417000 1.00800 0 + 69845 TIP3 15193 TIP3 H2 HT 0.417000 1.00800 0 + 69846 TIP3 15194 TIP3 OH2 OT -0.834000 15.9994 0 + 69847 TIP3 15194 TIP3 H1 HT 0.417000 1.00800 0 + 69848 TIP3 15194 TIP3 H2 HT 0.417000 1.00800 0 + 69849 TIP3 15195 TIP3 OH2 OT -0.834000 15.9994 0 + 69850 TIP3 15195 TIP3 H1 HT 0.417000 1.00800 0 + 69851 TIP3 15195 TIP3 H2 HT 0.417000 1.00800 0 + 69852 TIP3 15196 TIP3 OH2 OT -0.834000 15.9994 0 + 69853 TIP3 15196 TIP3 H1 HT 0.417000 1.00800 0 + 69854 TIP3 15196 TIP3 H2 HT 0.417000 1.00800 0 + 69855 TIP3 15197 TIP3 OH2 OT -0.834000 15.9994 0 + 69856 TIP3 15197 TIP3 H1 HT 0.417000 1.00800 0 + 69857 TIP3 15197 TIP3 H2 HT 0.417000 1.00800 0 + 69858 TIP3 15198 TIP3 OH2 OT -0.834000 15.9994 0 + 69859 TIP3 15198 TIP3 H1 HT 0.417000 1.00800 0 + 69860 TIP3 15198 TIP3 H2 HT 0.417000 1.00800 0 + 69861 TIP3 15199 TIP3 OH2 OT -0.834000 15.9994 0 + 69862 TIP3 15199 TIP3 H1 HT 0.417000 1.00800 0 + 69863 TIP3 15199 TIP3 H2 HT 0.417000 1.00800 0 + 69864 TIP3 15200 TIP3 OH2 OT -0.834000 15.9994 0 + 69865 TIP3 15200 TIP3 H1 HT 0.417000 1.00800 0 + 69866 TIP3 15200 TIP3 H2 HT 0.417000 1.00800 0 + 69867 TIP3 15201 TIP3 OH2 OT -0.834000 15.9994 0 + 69868 TIP3 15201 TIP3 H1 HT 0.417000 1.00800 0 + 69869 TIP3 15201 TIP3 H2 HT 0.417000 1.00800 0 + 69870 TIP3 15202 TIP3 OH2 OT -0.834000 15.9994 0 + 69871 TIP3 15202 TIP3 H1 HT 0.417000 1.00800 0 + 69872 TIP3 15202 TIP3 H2 HT 0.417000 1.00800 0 + 69873 TIP3 15203 TIP3 OH2 OT -0.834000 15.9994 0 + 69874 TIP3 15203 TIP3 H1 HT 0.417000 1.00800 0 + 69875 TIP3 15203 TIP3 H2 HT 0.417000 1.00800 0 + 69876 TIP3 15204 TIP3 OH2 OT -0.834000 15.9994 0 + 69877 TIP3 15204 TIP3 H1 HT 0.417000 1.00800 0 + 69878 TIP3 15204 TIP3 H2 HT 0.417000 1.00800 0 + 69879 TIP3 15205 TIP3 OH2 OT -0.834000 15.9994 0 + 69880 TIP3 15205 TIP3 H1 HT 0.417000 1.00800 0 + 69881 TIP3 15205 TIP3 H2 HT 0.417000 1.00800 0 + 69882 TIP3 15206 TIP3 OH2 OT -0.834000 15.9994 0 + 69883 TIP3 15206 TIP3 H1 HT 0.417000 1.00800 0 + 69884 TIP3 15206 TIP3 H2 HT 0.417000 1.00800 0 + 69885 TIP3 15207 TIP3 OH2 OT -0.834000 15.9994 0 + 69886 TIP3 15207 TIP3 H1 HT 0.417000 1.00800 0 + 69887 TIP3 15207 TIP3 H2 HT 0.417000 1.00800 0 + 69888 TIP3 15208 TIP3 OH2 OT -0.834000 15.9994 0 + 69889 TIP3 15208 TIP3 H1 HT 0.417000 1.00800 0 + 69890 TIP3 15208 TIP3 H2 HT 0.417000 1.00800 0 + 69891 TIP3 15209 TIP3 OH2 OT -0.834000 15.9994 0 + 69892 TIP3 15209 TIP3 H1 HT 0.417000 1.00800 0 + 69893 TIP3 15209 TIP3 H2 HT 0.417000 1.00800 0 + 69894 TIP3 15210 TIP3 OH2 OT -0.834000 15.9994 0 + 69895 TIP3 15210 TIP3 H1 HT 0.417000 1.00800 0 + 69896 TIP3 15210 TIP3 H2 HT 0.417000 1.00800 0 + 69897 TIP3 15211 TIP3 OH2 OT -0.834000 15.9994 0 + 69898 TIP3 15211 TIP3 H1 HT 0.417000 1.00800 0 + 69899 TIP3 15211 TIP3 H2 HT 0.417000 1.00800 0 + 69900 TIP3 15212 TIP3 OH2 OT -0.834000 15.9994 0 + 69901 TIP3 15212 TIP3 H1 HT 0.417000 1.00800 0 + 69902 TIP3 15212 TIP3 H2 HT 0.417000 1.00800 0 + 69903 TIP3 15213 TIP3 OH2 OT -0.834000 15.9994 0 + 69904 TIP3 15213 TIP3 H1 HT 0.417000 1.00800 0 + 69905 TIP3 15213 TIP3 H2 HT 0.417000 1.00800 0 + 69906 TIP3 15214 TIP3 OH2 OT -0.834000 15.9994 0 + 69907 TIP3 15214 TIP3 H1 HT 0.417000 1.00800 0 + 69908 TIP3 15214 TIP3 H2 HT 0.417000 1.00800 0 + 69909 TIP3 15215 TIP3 OH2 OT -0.834000 15.9994 0 + 69910 TIP3 15215 TIP3 H1 HT 0.417000 1.00800 0 + 69911 TIP3 15215 TIP3 H2 HT 0.417000 1.00800 0 + 69912 TIP3 15216 TIP3 OH2 OT -0.834000 15.9994 0 + 69913 TIP3 15216 TIP3 H1 HT 0.417000 1.00800 0 + 69914 TIP3 15216 TIP3 H2 HT 0.417000 1.00800 0 + 69915 TIP3 15217 TIP3 OH2 OT -0.834000 15.9994 0 + 69916 TIP3 15217 TIP3 H1 HT 0.417000 1.00800 0 + 69917 TIP3 15217 TIP3 H2 HT 0.417000 1.00800 0 + 69918 TIP3 15218 TIP3 OH2 OT -0.834000 15.9994 0 + 69919 TIP3 15218 TIP3 H1 HT 0.417000 1.00800 0 + 69920 TIP3 15218 TIP3 H2 HT 0.417000 1.00800 0 + 69921 TIP3 15219 TIP3 OH2 OT -0.834000 15.9994 0 + 69922 TIP3 15219 TIP3 H1 HT 0.417000 1.00800 0 + 69923 TIP3 15219 TIP3 H2 HT 0.417000 1.00800 0 + 69924 TIP3 15220 TIP3 OH2 OT -0.834000 15.9994 0 + 69925 TIP3 15220 TIP3 H1 HT 0.417000 1.00800 0 + 69926 TIP3 15220 TIP3 H2 HT 0.417000 1.00800 0 + 69927 TIP3 15221 TIP3 OH2 OT -0.834000 15.9994 0 + 69928 TIP3 15221 TIP3 H1 HT 0.417000 1.00800 0 + 69929 TIP3 15221 TIP3 H2 HT 0.417000 1.00800 0 + 69930 TIP3 15222 TIP3 OH2 OT -0.834000 15.9994 0 + 69931 TIP3 15222 TIP3 H1 HT 0.417000 1.00800 0 + 69932 TIP3 15222 TIP3 H2 HT 0.417000 1.00800 0 + 69933 TIP3 15223 TIP3 OH2 OT -0.834000 15.9994 0 + 69934 TIP3 15223 TIP3 H1 HT 0.417000 1.00800 0 + 69935 TIP3 15223 TIP3 H2 HT 0.417000 1.00800 0 + 69936 TIP3 15224 TIP3 OH2 OT -0.834000 15.9994 0 + 69937 TIP3 15224 TIP3 H1 HT 0.417000 1.00800 0 + 69938 TIP3 15224 TIP3 H2 HT 0.417000 1.00800 0 + 69939 TIP3 15225 TIP3 OH2 OT -0.834000 15.9994 0 + 69940 TIP3 15225 TIP3 H1 HT 0.417000 1.00800 0 + 69941 TIP3 15225 TIP3 H2 HT 0.417000 1.00800 0 + 69942 TIP3 15226 TIP3 OH2 OT -0.834000 15.9994 0 + 69943 TIP3 15226 TIP3 H1 HT 0.417000 1.00800 0 + 69944 TIP3 15226 TIP3 H2 HT 0.417000 1.00800 0 + 69945 TIP3 15227 TIP3 OH2 OT -0.834000 15.9994 0 + 69946 TIP3 15227 TIP3 H1 HT 0.417000 1.00800 0 + 69947 TIP3 15227 TIP3 H2 HT 0.417000 1.00800 0 + 69948 TIP3 15228 TIP3 OH2 OT -0.834000 15.9994 0 + 69949 TIP3 15228 TIP3 H1 HT 0.417000 1.00800 0 + 69950 TIP3 15228 TIP3 H2 HT 0.417000 1.00800 0 + 69951 TIP3 15229 TIP3 OH2 OT -0.834000 15.9994 0 + 69952 TIP3 15229 TIP3 H1 HT 0.417000 1.00800 0 + 69953 TIP3 15229 TIP3 H2 HT 0.417000 1.00800 0 + 69954 TIP3 15230 TIP3 OH2 OT -0.834000 15.9994 0 + 69955 TIP3 15230 TIP3 H1 HT 0.417000 1.00800 0 + 69956 TIP3 15230 TIP3 H2 HT 0.417000 1.00800 0 + 69957 TIP3 15231 TIP3 OH2 OT -0.834000 15.9994 0 + 69958 TIP3 15231 TIP3 H1 HT 0.417000 1.00800 0 + 69959 TIP3 15231 TIP3 H2 HT 0.417000 1.00800 0 + 69960 TIP3 15232 TIP3 OH2 OT -0.834000 15.9994 0 + 69961 TIP3 15232 TIP3 H1 HT 0.417000 1.00800 0 + 69962 TIP3 15232 TIP3 H2 HT 0.417000 1.00800 0 + 69963 TIP3 15233 TIP3 OH2 OT -0.834000 15.9994 0 + 69964 TIP3 15233 TIP3 H1 HT 0.417000 1.00800 0 + 69965 TIP3 15233 TIP3 H2 HT 0.417000 1.00800 0 + 69966 TIP3 15234 TIP3 OH2 OT -0.834000 15.9994 0 + 69967 TIP3 15234 TIP3 H1 HT 0.417000 1.00800 0 + 69968 TIP3 15234 TIP3 H2 HT 0.417000 1.00800 0 + 69969 TIP3 15235 TIP3 OH2 OT -0.834000 15.9994 0 + 69970 TIP3 15235 TIP3 H1 HT 0.417000 1.00800 0 + 69971 TIP3 15235 TIP3 H2 HT 0.417000 1.00800 0 + 69972 TIP3 15236 TIP3 OH2 OT -0.834000 15.9994 0 + 69973 TIP3 15236 TIP3 H1 HT 0.417000 1.00800 0 + 69974 TIP3 15236 TIP3 H2 HT 0.417000 1.00800 0 + 69975 TIP3 15237 TIP3 OH2 OT -0.834000 15.9994 0 + 69976 TIP3 15237 TIP3 H1 HT 0.417000 1.00800 0 + 69977 TIP3 15237 TIP3 H2 HT 0.417000 1.00800 0 + 69978 TIP3 15238 TIP3 OH2 OT -0.834000 15.9994 0 + 69979 TIP3 15238 TIP3 H1 HT 0.417000 1.00800 0 + 69980 TIP3 15238 TIP3 H2 HT 0.417000 1.00800 0 + 69981 TIP3 15239 TIP3 OH2 OT -0.834000 15.9994 0 + 69982 TIP3 15239 TIP3 H1 HT 0.417000 1.00800 0 + 69983 TIP3 15239 TIP3 H2 HT 0.417000 1.00800 0 + 69984 TIP3 15240 TIP3 OH2 OT -0.834000 15.9994 0 + 69985 TIP3 15240 TIP3 H1 HT 0.417000 1.00800 0 + 69986 TIP3 15240 TIP3 H2 HT 0.417000 1.00800 0 + 69987 TIP3 15241 TIP3 OH2 OT -0.834000 15.9994 0 + 69988 TIP3 15241 TIP3 H1 HT 0.417000 1.00800 0 + 69989 TIP3 15241 TIP3 H2 HT 0.417000 1.00800 0 + 69990 TIP3 15242 TIP3 OH2 OT -0.834000 15.9994 0 + 69991 TIP3 15242 TIP3 H1 HT 0.417000 1.00800 0 + 69992 TIP3 15242 TIP3 H2 HT 0.417000 1.00800 0 + 69993 TIP3 15243 TIP3 OH2 OT -0.834000 15.9994 0 + 69994 TIP3 15243 TIP3 H1 HT 0.417000 1.00800 0 + 69995 TIP3 15243 TIP3 H2 HT 0.417000 1.00800 0 + 69996 TIP3 15244 TIP3 OH2 OT -0.834000 15.9994 0 + 69997 TIP3 15244 TIP3 H1 HT 0.417000 1.00800 0 + 69998 TIP3 15244 TIP3 H2 HT 0.417000 1.00800 0 + 69999 TIP3 15245 TIP3 OH2 OT -0.834000 15.9994 0 + 70000 TIP3 15245 TIP3 H1 HT 0.417000 1.00800 0 + 70001 TIP3 15245 TIP3 H2 HT 0.417000 1.00800 0 + 70002 TIP3 15246 TIP3 OH2 OT -0.834000 15.9994 0 + 70003 TIP3 15246 TIP3 H1 HT 0.417000 1.00800 0 + 70004 TIP3 15246 TIP3 H2 HT 0.417000 1.00800 0 + 70005 TIP3 15247 TIP3 OH2 OT -0.834000 15.9994 0 + 70006 TIP3 15247 TIP3 H1 HT 0.417000 1.00800 0 + 70007 TIP3 15247 TIP3 H2 HT 0.417000 1.00800 0 + 70008 TIP3 15248 TIP3 OH2 OT -0.834000 15.9994 0 + 70009 TIP3 15248 TIP3 H1 HT 0.417000 1.00800 0 + 70010 TIP3 15248 TIP3 H2 HT 0.417000 1.00800 0 + 70011 TIP3 15249 TIP3 OH2 OT -0.834000 15.9994 0 + 70012 TIP3 15249 TIP3 H1 HT 0.417000 1.00800 0 + 70013 TIP3 15249 TIP3 H2 HT 0.417000 1.00800 0 + 70014 TIP3 15250 TIP3 OH2 OT -0.834000 15.9994 0 + 70015 TIP3 15250 TIP3 H1 HT 0.417000 1.00800 0 + 70016 TIP3 15250 TIP3 H2 HT 0.417000 1.00800 0 + 70017 TIP3 15251 TIP3 OH2 OT -0.834000 15.9994 0 + 70018 TIP3 15251 TIP3 H1 HT 0.417000 1.00800 0 + 70019 TIP3 15251 TIP3 H2 HT 0.417000 1.00800 0 + 70020 TIP3 15252 TIP3 OH2 OT -0.834000 15.9994 0 + 70021 TIP3 15252 TIP3 H1 HT 0.417000 1.00800 0 + 70022 TIP3 15252 TIP3 H2 HT 0.417000 1.00800 0 + 70023 TIP3 15253 TIP3 OH2 OT -0.834000 15.9994 0 + 70024 TIP3 15253 TIP3 H1 HT 0.417000 1.00800 0 + 70025 TIP3 15253 TIP3 H2 HT 0.417000 1.00800 0 + 70026 TIP3 15254 TIP3 OH2 OT -0.834000 15.9994 0 + 70027 TIP3 15254 TIP3 H1 HT 0.417000 1.00800 0 + 70028 TIP3 15254 TIP3 H2 HT 0.417000 1.00800 0 + 70029 TIP3 15255 TIP3 OH2 OT -0.834000 15.9994 0 + 70030 TIP3 15255 TIP3 H1 HT 0.417000 1.00800 0 + 70031 TIP3 15255 TIP3 H2 HT 0.417000 1.00800 0 + 70032 TIP3 15256 TIP3 OH2 OT -0.834000 15.9994 0 + 70033 TIP3 15256 TIP3 H1 HT 0.417000 1.00800 0 + 70034 TIP3 15256 TIP3 H2 HT 0.417000 1.00800 0 + 70035 TIP3 15257 TIP3 OH2 OT -0.834000 15.9994 0 + 70036 TIP3 15257 TIP3 H1 HT 0.417000 1.00800 0 + 70037 TIP3 15257 TIP3 H2 HT 0.417000 1.00800 0 + 70038 TIP3 15258 TIP3 OH2 OT -0.834000 15.9994 0 + 70039 TIP3 15258 TIP3 H1 HT 0.417000 1.00800 0 + 70040 TIP3 15258 TIP3 H2 HT 0.417000 1.00800 0 + 70041 TIP3 15259 TIP3 OH2 OT -0.834000 15.9994 0 + 70042 TIP3 15259 TIP3 H1 HT 0.417000 1.00800 0 + 70043 TIP3 15259 TIP3 H2 HT 0.417000 1.00800 0 + 70044 TIP3 15260 TIP3 OH2 OT -0.834000 15.9994 0 + 70045 TIP3 15260 TIP3 H1 HT 0.417000 1.00800 0 + 70046 TIP3 15260 TIP3 H2 HT 0.417000 1.00800 0 + 70047 TIP3 15261 TIP3 OH2 OT -0.834000 15.9994 0 + 70048 TIP3 15261 TIP3 H1 HT 0.417000 1.00800 0 + 70049 TIP3 15261 TIP3 H2 HT 0.417000 1.00800 0 + 70050 TIP3 15262 TIP3 OH2 OT -0.834000 15.9994 0 + 70051 TIP3 15262 TIP3 H1 HT 0.417000 1.00800 0 + 70052 TIP3 15262 TIP3 H2 HT 0.417000 1.00800 0 + 70053 TIP3 15263 TIP3 OH2 OT -0.834000 15.9994 0 + 70054 TIP3 15263 TIP3 H1 HT 0.417000 1.00800 0 + 70055 TIP3 15263 TIP3 H2 HT 0.417000 1.00800 0 + 70056 TIP3 15264 TIP3 OH2 OT -0.834000 15.9994 0 + 70057 TIP3 15264 TIP3 H1 HT 0.417000 1.00800 0 + 70058 TIP3 15264 TIP3 H2 HT 0.417000 1.00800 0 + 70059 TIP3 15265 TIP3 OH2 OT -0.834000 15.9994 0 + 70060 TIP3 15265 TIP3 H1 HT 0.417000 1.00800 0 + 70061 TIP3 15265 TIP3 H2 HT 0.417000 1.00800 0 + 70062 TIP3 15266 TIP3 OH2 OT -0.834000 15.9994 0 + 70063 TIP3 15266 TIP3 H1 HT 0.417000 1.00800 0 + 70064 TIP3 15266 TIP3 H2 HT 0.417000 1.00800 0 + 70065 TIP3 15267 TIP3 OH2 OT -0.834000 15.9994 0 + 70066 TIP3 15267 TIP3 H1 HT 0.417000 1.00800 0 + 70067 TIP3 15267 TIP3 H2 HT 0.417000 1.00800 0 + 70068 TIP3 15268 TIP3 OH2 OT -0.834000 15.9994 0 + 70069 TIP3 15268 TIP3 H1 HT 0.417000 1.00800 0 + 70070 TIP3 15268 TIP3 H2 HT 0.417000 1.00800 0 + 70071 TIP3 15269 TIP3 OH2 OT -0.834000 15.9994 0 + 70072 TIP3 15269 TIP3 H1 HT 0.417000 1.00800 0 + 70073 TIP3 15269 TIP3 H2 HT 0.417000 1.00800 0 + 70074 TIP3 15270 TIP3 OH2 OT -0.834000 15.9994 0 + 70075 TIP3 15270 TIP3 H1 HT 0.417000 1.00800 0 + 70076 TIP3 15270 TIP3 H2 HT 0.417000 1.00800 0 + 70077 TIP3 15271 TIP3 OH2 OT -0.834000 15.9994 0 + 70078 TIP3 15271 TIP3 H1 HT 0.417000 1.00800 0 + 70079 TIP3 15271 TIP3 H2 HT 0.417000 1.00800 0 + 70080 TIP3 15272 TIP3 OH2 OT -0.834000 15.9994 0 + 70081 TIP3 15272 TIP3 H1 HT 0.417000 1.00800 0 + 70082 TIP3 15272 TIP3 H2 HT 0.417000 1.00800 0 + 70083 TIP3 15273 TIP3 OH2 OT -0.834000 15.9994 0 + 70084 TIP3 15273 TIP3 H1 HT 0.417000 1.00800 0 + 70085 TIP3 15273 TIP3 H2 HT 0.417000 1.00800 0 + 70086 TIP3 15274 TIP3 OH2 OT -0.834000 15.9994 0 + 70087 TIP3 15274 TIP3 H1 HT 0.417000 1.00800 0 + 70088 TIP3 15274 TIP3 H2 HT 0.417000 1.00800 0 + 70089 TIP3 15275 TIP3 OH2 OT -0.834000 15.9994 0 + 70090 TIP3 15275 TIP3 H1 HT 0.417000 1.00800 0 + 70091 TIP3 15275 TIP3 H2 HT 0.417000 1.00800 0 + 70092 TIP3 15276 TIP3 OH2 OT -0.834000 15.9994 0 + 70093 TIP3 15276 TIP3 H1 HT 0.417000 1.00800 0 + 70094 TIP3 15276 TIP3 H2 HT 0.417000 1.00800 0 + 70095 TIP3 15277 TIP3 OH2 OT -0.834000 15.9994 0 + 70096 TIP3 15277 TIP3 H1 HT 0.417000 1.00800 0 + 70097 TIP3 15277 TIP3 H2 HT 0.417000 1.00800 0 + 70098 TIP3 15278 TIP3 OH2 OT -0.834000 15.9994 0 + 70099 TIP3 15278 TIP3 H1 HT 0.417000 1.00800 0 + 70100 TIP3 15278 TIP3 H2 HT 0.417000 1.00800 0 + 70101 TIP3 15279 TIP3 OH2 OT -0.834000 15.9994 0 + 70102 TIP3 15279 TIP3 H1 HT 0.417000 1.00800 0 + 70103 TIP3 15279 TIP3 H2 HT 0.417000 1.00800 0 + 70104 TIP3 15280 TIP3 OH2 OT -0.834000 15.9994 0 + 70105 TIP3 15280 TIP3 H1 HT 0.417000 1.00800 0 + 70106 TIP3 15280 TIP3 H2 HT 0.417000 1.00800 0 + 70107 TIP3 15281 TIP3 OH2 OT -0.834000 15.9994 0 + 70108 TIP3 15281 TIP3 H1 HT 0.417000 1.00800 0 + 70109 TIP3 15281 TIP3 H2 HT 0.417000 1.00800 0 + 70110 TIP3 15282 TIP3 OH2 OT -0.834000 15.9994 0 + 70111 TIP3 15282 TIP3 H1 HT 0.417000 1.00800 0 + 70112 TIP3 15282 TIP3 H2 HT 0.417000 1.00800 0 + 70113 TIP3 15283 TIP3 OH2 OT -0.834000 15.9994 0 + 70114 TIP3 15283 TIP3 H1 HT 0.417000 1.00800 0 + 70115 TIP3 15283 TIP3 H2 HT 0.417000 1.00800 0 + 70116 TIP3 15284 TIP3 OH2 OT -0.834000 15.9994 0 + 70117 TIP3 15284 TIP3 H1 HT 0.417000 1.00800 0 + 70118 TIP3 15284 TIP3 H2 HT 0.417000 1.00800 0 + 70119 TIP3 15285 TIP3 OH2 OT -0.834000 15.9994 0 + 70120 TIP3 15285 TIP3 H1 HT 0.417000 1.00800 0 + 70121 TIP3 15285 TIP3 H2 HT 0.417000 1.00800 0 + 70122 TIP3 15286 TIP3 OH2 OT -0.834000 15.9994 0 + 70123 TIP3 15286 TIP3 H1 HT 0.417000 1.00800 0 + 70124 TIP3 15286 TIP3 H2 HT 0.417000 1.00800 0 + 70125 TIP3 15287 TIP3 OH2 OT -0.834000 15.9994 0 + 70126 TIP3 15287 TIP3 H1 HT 0.417000 1.00800 0 + 70127 TIP3 15287 TIP3 H2 HT 0.417000 1.00800 0 + 70128 TIP3 15288 TIP3 OH2 OT -0.834000 15.9994 0 + 70129 TIP3 15288 TIP3 H1 HT 0.417000 1.00800 0 + 70130 TIP3 15288 TIP3 H2 HT 0.417000 1.00800 0 + 70131 TIP3 15289 TIP3 OH2 OT -0.834000 15.9994 0 + 70132 TIP3 15289 TIP3 H1 HT 0.417000 1.00800 0 + 70133 TIP3 15289 TIP3 H2 HT 0.417000 1.00800 0 + 70134 TIP3 15290 TIP3 OH2 OT -0.834000 15.9994 0 + 70135 TIP3 15290 TIP3 H1 HT 0.417000 1.00800 0 + 70136 TIP3 15290 TIP3 H2 HT 0.417000 1.00800 0 + 70137 TIP3 15291 TIP3 OH2 OT -0.834000 15.9994 0 + 70138 TIP3 15291 TIP3 H1 HT 0.417000 1.00800 0 + 70139 TIP3 15291 TIP3 H2 HT 0.417000 1.00800 0 + 70140 TIP3 15292 TIP3 OH2 OT -0.834000 15.9994 0 + 70141 TIP3 15292 TIP3 H1 HT 0.417000 1.00800 0 + 70142 TIP3 15292 TIP3 H2 HT 0.417000 1.00800 0 + 70143 TIP3 15293 TIP3 OH2 OT -0.834000 15.9994 0 + 70144 TIP3 15293 TIP3 H1 HT 0.417000 1.00800 0 + 70145 TIP3 15293 TIP3 H2 HT 0.417000 1.00800 0 + 70146 TIP3 15294 TIP3 OH2 OT -0.834000 15.9994 0 + 70147 TIP3 15294 TIP3 H1 HT 0.417000 1.00800 0 + 70148 TIP3 15294 TIP3 H2 HT 0.417000 1.00800 0 + 70149 TIP3 15295 TIP3 OH2 OT -0.834000 15.9994 0 + 70150 TIP3 15295 TIP3 H1 HT 0.417000 1.00800 0 + 70151 TIP3 15295 TIP3 H2 HT 0.417000 1.00800 0 + 70152 TIP3 15296 TIP3 OH2 OT -0.834000 15.9994 0 + 70153 TIP3 15296 TIP3 H1 HT 0.417000 1.00800 0 + 70154 TIP3 15296 TIP3 H2 HT 0.417000 1.00800 0 + 70155 TIP3 15297 TIP3 OH2 OT -0.834000 15.9994 0 + 70156 TIP3 15297 TIP3 H1 HT 0.417000 1.00800 0 + 70157 TIP3 15297 TIP3 H2 HT 0.417000 1.00800 0 + 70158 TIP3 15298 TIP3 OH2 OT -0.834000 15.9994 0 + 70159 TIP3 15298 TIP3 H1 HT 0.417000 1.00800 0 + 70160 TIP3 15298 TIP3 H2 HT 0.417000 1.00800 0 + 70161 TIP3 15299 TIP3 OH2 OT -0.834000 15.9994 0 + 70162 TIP3 15299 TIP3 H1 HT 0.417000 1.00800 0 + 70163 TIP3 15299 TIP3 H2 HT 0.417000 1.00800 0 + 70164 TIP3 15300 TIP3 OH2 OT -0.834000 15.9994 0 + 70165 TIP3 15300 TIP3 H1 HT 0.417000 1.00800 0 + 70166 TIP3 15300 TIP3 H2 HT 0.417000 1.00800 0 + 70167 TIP3 15301 TIP3 OH2 OT -0.834000 15.9994 0 + 70168 TIP3 15301 TIP3 H1 HT 0.417000 1.00800 0 + 70169 TIP3 15301 TIP3 H2 HT 0.417000 1.00800 0 + 70170 TIP3 15302 TIP3 OH2 OT -0.834000 15.9994 0 + 70171 TIP3 15302 TIP3 H1 HT 0.417000 1.00800 0 + 70172 TIP3 15302 TIP3 H2 HT 0.417000 1.00800 0 + 70173 TIP3 15303 TIP3 OH2 OT -0.834000 15.9994 0 + 70174 TIP3 15303 TIP3 H1 HT 0.417000 1.00800 0 + 70175 TIP3 15303 TIP3 H2 HT 0.417000 1.00800 0 + 70176 TIP3 15304 TIP3 OH2 OT -0.834000 15.9994 0 + 70177 TIP3 15304 TIP3 H1 HT 0.417000 1.00800 0 + 70178 TIP3 15304 TIP3 H2 HT 0.417000 1.00800 0 + 70179 TIP3 15305 TIP3 OH2 OT -0.834000 15.9994 0 + 70180 TIP3 15305 TIP3 H1 HT 0.417000 1.00800 0 + 70181 TIP3 15305 TIP3 H2 HT 0.417000 1.00800 0 + 70182 TIP3 15306 TIP3 OH2 OT -0.834000 15.9994 0 + 70183 TIP3 15306 TIP3 H1 HT 0.417000 1.00800 0 + 70184 TIP3 15306 TIP3 H2 HT 0.417000 1.00800 0 + 70185 TIP3 15307 TIP3 OH2 OT -0.834000 15.9994 0 + 70186 TIP3 15307 TIP3 H1 HT 0.417000 1.00800 0 + 70187 TIP3 15307 TIP3 H2 HT 0.417000 1.00800 0 + 70188 TIP3 15308 TIP3 OH2 OT -0.834000 15.9994 0 + 70189 TIP3 15308 TIP3 H1 HT 0.417000 1.00800 0 + 70190 TIP3 15308 TIP3 H2 HT 0.417000 1.00800 0 + 70191 TIP3 15309 TIP3 OH2 OT -0.834000 15.9994 0 + 70192 TIP3 15309 TIP3 H1 HT 0.417000 1.00800 0 + 70193 TIP3 15309 TIP3 H2 HT 0.417000 1.00800 0 + 70194 TIP3 15310 TIP3 OH2 OT -0.834000 15.9994 0 + 70195 TIP3 15310 TIP3 H1 HT 0.417000 1.00800 0 + 70196 TIP3 15310 TIP3 H2 HT 0.417000 1.00800 0 + 70197 TIP3 15311 TIP3 OH2 OT -0.834000 15.9994 0 + 70198 TIP3 15311 TIP3 H1 HT 0.417000 1.00800 0 + 70199 TIP3 15311 TIP3 H2 HT 0.417000 1.00800 0 + 70200 TIP3 15312 TIP3 OH2 OT -0.834000 15.9994 0 + 70201 TIP3 15312 TIP3 H1 HT 0.417000 1.00800 0 + 70202 TIP3 15312 TIP3 H2 HT 0.417000 1.00800 0 + 70203 TIP3 15313 TIP3 OH2 OT -0.834000 15.9994 0 + 70204 TIP3 15313 TIP3 H1 HT 0.417000 1.00800 0 + 70205 TIP3 15313 TIP3 H2 HT 0.417000 1.00800 0 + 70206 TIP3 15314 TIP3 OH2 OT -0.834000 15.9994 0 + 70207 TIP3 15314 TIP3 H1 HT 0.417000 1.00800 0 + 70208 TIP3 15314 TIP3 H2 HT 0.417000 1.00800 0 + 70209 TIP3 15315 TIP3 OH2 OT -0.834000 15.9994 0 + 70210 TIP3 15315 TIP3 H1 HT 0.417000 1.00800 0 + 70211 TIP3 15315 TIP3 H2 HT 0.417000 1.00800 0 + 70212 TIP3 15316 TIP3 OH2 OT -0.834000 15.9994 0 + 70213 TIP3 15316 TIP3 H1 HT 0.417000 1.00800 0 + 70214 TIP3 15316 TIP3 H2 HT 0.417000 1.00800 0 + 70215 TIP3 15317 TIP3 OH2 OT -0.834000 15.9994 0 + 70216 TIP3 15317 TIP3 H1 HT 0.417000 1.00800 0 + 70217 TIP3 15317 TIP3 H2 HT 0.417000 1.00800 0 + 70218 TIP3 15318 TIP3 OH2 OT -0.834000 15.9994 0 + 70219 TIP3 15318 TIP3 H1 HT 0.417000 1.00800 0 + 70220 TIP3 15318 TIP3 H2 HT 0.417000 1.00800 0 + 70221 TIP3 15319 TIP3 OH2 OT -0.834000 15.9994 0 + 70222 TIP3 15319 TIP3 H1 HT 0.417000 1.00800 0 + 70223 TIP3 15319 TIP3 H2 HT 0.417000 1.00800 0 + 70224 TIP3 15320 TIP3 OH2 OT -0.834000 15.9994 0 + 70225 TIP3 15320 TIP3 H1 HT 0.417000 1.00800 0 + 70226 TIP3 15320 TIP3 H2 HT 0.417000 1.00800 0 + 70227 TIP3 15321 TIP3 OH2 OT -0.834000 15.9994 0 + 70228 TIP3 15321 TIP3 H1 HT 0.417000 1.00800 0 + 70229 TIP3 15321 TIP3 H2 HT 0.417000 1.00800 0 + 70230 TIP3 15322 TIP3 OH2 OT -0.834000 15.9994 0 + 70231 TIP3 15322 TIP3 H1 HT 0.417000 1.00800 0 + 70232 TIP3 15322 TIP3 H2 HT 0.417000 1.00800 0 + 70233 TIP3 15323 TIP3 OH2 OT -0.834000 15.9994 0 + 70234 TIP3 15323 TIP3 H1 HT 0.417000 1.00800 0 + 70235 TIP3 15323 TIP3 H2 HT 0.417000 1.00800 0 + 70236 TIP3 15324 TIP3 OH2 OT -0.834000 15.9994 0 + 70237 TIP3 15324 TIP3 H1 HT 0.417000 1.00800 0 + 70238 TIP3 15324 TIP3 H2 HT 0.417000 1.00800 0 + 70239 TIP3 15325 TIP3 OH2 OT -0.834000 15.9994 0 + 70240 TIP3 15325 TIP3 H1 HT 0.417000 1.00800 0 + 70241 TIP3 15325 TIP3 H2 HT 0.417000 1.00800 0 + 70242 TIP3 15326 TIP3 OH2 OT -0.834000 15.9994 0 + 70243 TIP3 15326 TIP3 H1 HT 0.417000 1.00800 0 + 70244 TIP3 15326 TIP3 H2 HT 0.417000 1.00800 0 + 70245 TIP3 15327 TIP3 OH2 OT -0.834000 15.9994 0 + 70246 TIP3 15327 TIP3 H1 HT 0.417000 1.00800 0 + 70247 TIP3 15327 TIP3 H2 HT 0.417000 1.00800 0 + 70248 TIP3 15328 TIP3 OH2 OT -0.834000 15.9994 0 + 70249 TIP3 15328 TIP3 H1 HT 0.417000 1.00800 0 + 70250 TIP3 15328 TIP3 H2 HT 0.417000 1.00800 0 + 70251 TIP3 15329 TIP3 OH2 OT -0.834000 15.9994 0 + 70252 TIP3 15329 TIP3 H1 HT 0.417000 1.00800 0 + 70253 TIP3 15329 TIP3 H2 HT 0.417000 1.00800 0 + 70254 TIP3 15330 TIP3 OH2 OT -0.834000 15.9994 0 + 70255 TIP3 15330 TIP3 H1 HT 0.417000 1.00800 0 + 70256 TIP3 15330 TIP3 H2 HT 0.417000 1.00800 0 + 70257 TIP3 15331 TIP3 OH2 OT -0.834000 15.9994 0 + 70258 TIP3 15331 TIP3 H1 HT 0.417000 1.00800 0 + 70259 TIP3 15331 TIP3 H2 HT 0.417000 1.00800 0 + 70260 TIP3 15332 TIP3 OH2 OT -0.834000 15.9994 0 + 70261 TIP3 15332 TIP3 H1 HT 0.417000 1.00800 0 + 70262 TIP3 15332 TIP3 H2 HT 0.417000 1.00800 0 + 70263 TIP3 15333 TIP3 OH2 OT -0.834000 15.9994 0 + 70264 TIP3 15333 TIP3 H1 HT 0.417000 1.00800 0 + 70265 TIP3 15333 TIP3 H2 HT 0.417000 1.00800 0 + 70266 TIP3 15334 TIP3 OH2 OT -0.834000 15.9994 0 + 70267 TIP3 15334 TIP3 H1 HT 0.417000 1.00800 0 + 70268 TIP3 15334 TIP3 H2 HT 0.417000 1.00800 0 + 70269 TIP3 15335 TIP3 OH2 OT -0.834000 15.9994 0 + 70270 TIP3 15335 TIP3 H1 HT 0.417000 1.00800 0 + 70271 TIP3 15335 TIP3 H2 HT 0.417000 1.00800 0 + 70272 TIP3 15336 TIP3 OH2 OT -0.834000 15.9994 0 + 70273 TIP3 15336 TIP3 H1 HT 0.417000 1.00800 0 + 70274 TIP3 15336 TIP3 H2 HT 0.417000 1.00800 0 + 70275 TIP3 15337 TIP3 OH2 OT -0.834000 15.9994 0 + 70276 TIP3 15337 TIP3 H1 HT 0.417000 1.00800 0 + 70277 TIP3 15337 TIP3 H2 HT 0.417000 1.00800 0 + 70278 TIP3 15338 TIP3 OH2 OT -0.834000 15.9994 0 + 70279 TIP3 15338 TIP3 H1 HT 0.417000 1.00800 0 + 70280 TIP3 15338 TIP3 H2 HT 0.417000 1.00800 0 + 70281 TIP3 15339 TIP3 OH2 OT -0.834000 15.9994 0 + 70282 TIP3 15339 TIP3 H1 HT 0.417000 1.00800 0 + 70283 TIP3 15339 TIP3 H2 HT 0.417000 1.00800 0 + 70284 TIP3 15340 TIP3 OH2 OT -0.834000 15.9994 0 + 70285 TIP3 15340 TIP3 H1 HT 0.417000 1.00800 0 + 70286 TIP3 15340 TIP3 H2 HT 0.417000 1.00800 0 + 70287 TIP3 15341 TIP3 OH2 OT -0.834000 15.9994 0 + 70288 TIP3 15341 TIP3 H1 HT 0.417000 1.00800 0 + 70289 TIP3 15341 TIP3 H2 HT 0.417000 1.00800 0 + 70290 TIP3 15342 TIP3 OH2 OT -0.834000 15.9994 0 + 70291 TIP3 15342 TIP3 H1 HT 0.417000 1.00800 0 + 70292 TIP3 15342 TIP3 H2 HT 0.417000 1.00800 0 + 70293 TIP3 15343 TIP3 OH2 OT -0.834000 15.9994 0 + 70294 TIP3 15343 TIP3 H1 HT 0.417000 1.00800 0 + 70295 TIP3 15343 TIP3 H2 HT 0.417000 1.00800 0 + 70296 TIP3 15344 TIP3 OH2 OT -0.834000 15.9994 0 + 70297 TIP3 15344 TIP3 H1 HT 0.417000 1.00800 0 + 70298 TIP3 15344 TIP3 H2 HT 0.417000 1.00800 0 + 70299 TIP3 15345 TIP3 OH2 OT -0.834000 15.9994 0 + 70300 TIP3 15345 TIP3 H1 HT 0.417000 1.00800 0 + 70301 TIP3 15345 TIP3 H2 HT 0.417000 1.00800 0 + 70302 TIP3 15346 TIP3 OH2 OT -0.834000 15.9994 0 + 70303 TIP3 15346 TIP3 H1 HT 0.417000 1.00800 0 + 70304 TIP3 15346 TIP3 H2 HT 0.417000 1.00800 0 + 70305 TIP3 15347 TIP3 OH2 OT -0.834000 15.9994 0 + 70306 TIP3 15347 TIP3 H1 HT 0.417000 1.00800 0 + 70307 TIP3 15347 TIP3 H2 HT 0.417000 1.00800 0 + 70308 TIP3 15348 TIP3 OH2 OT -0.834000 15.9994 0 + 70309 TIP3 15348 TIP3 H1 HT 0.417000 1.00800 0 + 70310 TIP3 15348 TIP3 H2 HT 0.417000 1.00800 0 + 70311 TIP3 15349 TIP3 OH2 OT -0.834000 15.9994 0 + 70312 TIP3 15349 TIP3 H1 HT 0.417000 1.00800 0 + 70313 TIP3 15349 TIP3 H2 HT 0.417000 1.00800 0 + 70314 TIP3 15350 TIP3 OH2 OT -0.834000 15.9994 0 + 70315 TIP3 15350 TIP3 H1 HT 0.417000 1.00800 0 + 70316 TIP3 15350 TIP3 H2 HT 0.417000 1.00800 0 + 70317 TIP3 15351 TIP3 OH2 OT -0.834000 15.9994 0 + 70318 TIP3 15351 TIP3 H1 HT 0.417000 1.00800 0 + 70319 TIP3 15351 TIP3 H2 HT 0.417000 1.00800 0 + 70320 TIP3 15352 TIP3 OH2 OT -0.834000 15.9994 0 + 70321 TIP3 15352 TIP3 H1 HT 0.417000 1.00800 0 + 70322 TIP3 15352 TIP3 H2 HT 0.417000 1.00800 0 + 70323 TIP3 15353 TIP3 OH2 OT -0.834000 15.9994 0 + 70324 TIP3 15353 TIP3 H1 HT 0.417000 1.00800 0 + 70325 TIP3 15353 TIP3 H2 HT 0.417000 1.00800 0 + 70326 TIP3 15354 TIP3 OH2 OT -0.834000 15.9994 0 + 70327 TIP3 15354 TIP3 H1 HT 0.417000 1.00800 0 + 70328 TIP3 15354 TIP3 H2 HT 0.417000 1.00800 0 + 70329 TIP3 15355 TIP3 OH2 OT -0.834000 15.9994 0 + 70330 TIP3 15355 TIP3 H1 HT 0.417000 1.00800 0 + 70331 TIP3 15355 TIP3 H2 HT 0.417000 1.00800 0 + 70332 TIP3 15356 TIP3 OH2 OT -0.834000 15.9994 0 + 70333 TIP3 15356 TIP3 H1 HT 0.417000 1.00800 0 + 70334 TIP3 15356 TIP3 H2 HT 0.417000 1.00800 0 + 70335 TIP3 15357 TIP3 OH2 OT -0.834000 15.9994 0 + 70336 TIP3 15357 TIP3 H1 HT 0.417000 1.00800 0 + 70337 TIP3 15357 TIP3 H2 HT 0.417000 1.00800 0 + 70338 TIP3 15358 TIP3 OH2 OT -0.834000 15.9994 0 + 70339 TIP3 15358 TIP3 H1 HT 0.417000 1.00800 0 + 70340 TIP3 15358 TIP3 H2 HT 0.417000 1.00800 0 + 70341 TIP3 15359 TIP3 OH2 OT -0.834000 15.9994 0 + 70342 TIP3 15359 TIP3 H1 HT 0.417000 1.00800 0 + 70343 TIP3 15359 TIP3 H2 HT 0.417000 1.00800 0 + 70344 TIP3 15360 TIP3 OH2 OT -0.834000 15.9994 0 + 70345 TIP3 15360 TIP3 H1 HT 0.417000 1.00800 0 + 70346 TIP3 15360 TIP3 H2 HT 0.417000 1.00800 0 + 70347 TIP3 15361 TIP3 OH2 OT -0.834000 15.9994 0 + 70348 TIP3 15361 TIP3 H1 HT 0.417000 1.00800 0 + 70349 TIP3 15361 TIP3 H2 HT 0.417000 1.00800 0 + 70350 TIP3 15362 TIP3 OH2 OT -0.834000 15.9994 0 + 70351 TIP3 15362 TIP3 H1 HT 0.417000 1.00800 0 + 70352 TIP3 15362 TIP3 H2 HT 0.417000 1.00800 0 + 70353 TIP3 15363 TIP3 OH2 OT -0.834000 15.9994 0 + 70354 TIP3 15363 TIP3 H1 HT 0.417000 1.00800 0 + 70355 TIP3 15363 TIP3 H2 HT 0.417000 1.00800 0 + 70356 TIP3 15364 TIP3 OH2 OT -0.834000 15.9994 0 + 70357 TIP3 15364 TIP3 H1 HT 0.417000 1.00800 0 + 70358 TIP3 15364 TIP3 H2 HT 0.417000 1.00800 0 + 70359 TIP3 15365 TIP3 OH2 OT -0.834000 15.9994 0 + 70360 TIP3 15365 TIP3 H1 HT 0.417000 1.00800 0 + 70361 TIP3 15365 TIP3 H2 HT 0.417000 1.00800 0 + 70362 TIP3 15366 TIP3 OH2 OT -0.834000 15.9994 0 + 70363 TIP3 15366 TIP3 H1 HT 0.417000 1.00800 0 + 70364 TIP3 15366 TIP3 H2 HT 0.417000 1.00800 0 + 70365 TIP3 15367 TIP3 OH2 OT -0.834000 15.9994 0 + 70366 TIP3 15367 TIP3 H1 HT 0.417000 1.00800 0 + 70367 TIP3 15367 TIP3 H2 HT 0.417000 1.00800 0 + 70368 TIP3 15368 TIP3 OH2 OT -0.834000 15.9994 0 + 70369 TIP3 15368 TIP3 H1 HT 0.417000 1.00800 0 + 70370 TIP3 15368 TIP3 H2 HT 0.417000 1.00800 0 + 70371 TIP3 15369 TIP3 OH2 OT -0.834000 15.9994 0 + 70372 TIP3 15369 TIP3 H1 HT 0.417000 1.00800 0 + 70373 TIP3 15369 TIP3 H2 HT 0.417000 1.00800 0 + 70374 TIP3 15370 TIP3 OH2 OT -0.834000 15.9994 0 + 70375 TIP3 15370 TIP3 H1 HT 0.417000 1.00800 0 + 70376 TIP3 15370 TIP3 H2 HT 0.417000 1.00800 0 + 70377 TIP3 15371 TIP3 OH2 OT -0.834000 15.9994 0 + 70378 TIP3 15371 TIP3 H1 HT 0.417000 1.00800 0 + 70379 TIP3 15371 TIP3 H2 HT 0.417000 1.00800 0 + 70380 TIP3 15372 TIP3 OH2 OT -0.834000 15.9994 0 + 70381 TIP3 15372 TIP3 H1 HT 0.417000 1.00800 0 + 70382 TIP3 15372 TIP3 H2 HT 0.417000 1.00800 0 + 70383 TIP3 15373 TIP3 OH2 OT -0.834000 15.9994 0 + 70384 TIP3 15373 TIP3 H1 HT 0.417000 1.00800 0 + 70385 TIP3 15373 TIP3 H2 HT 0.417000 1.00800 0 + 70386 TIP3 15374 TIP3 OH2 OT -0.834000 15.9994 0 + 70387 TIP3 15374 TIP3 H1 HT 0.417000 1.00800 0 + 70388 TIP3 15374 TIP3 H2 HT 0.417000 1.00800 0 + 70389 TIP3 15375 TIP3 OH2 OT -0.834000 15.9994 0 + 70390 TIP3 15375 TIP3 H1 HT 0.417000 1.00800 0 + 70391 TIP3 15375 TIP3 H2 HT 0.417000 1.00800 0 + 70392 TIP3 15376 TIP3 OH2 OT -0.834000 15.9994 0 + 70393 TIP3 15376 TIP3 H1 HT 0.417000 1.00800 0 + 70394 TIP3 15376 TIP3 H2 HT 0.417000 1.00800 0 + 70395 TIP3 15377 TIP3 OH2 OT -0.834000 15.9994 0 + 70396 TIP3 15377 TIP3 H1 HT 0.417000 1.00800 0 + 70397 TIP3 15377 TIP3 H2 HT 0.417000 1.00800 0 + 70398 TIP3 15378 TIP3 OH2 OT -0.834000 15.9994 0 + 70399 TIP3 15378 TIP3 H1 HT 0.417000 1.00800 0 + 70400 TIP3 15378 TIP3 H2 HT 0.417000 1.00800 0 + 70401 TIP3 15379 TIP3 OH2 OT -0.834000 15.9994 0 + 70402 TIP3 15379 TIP3 H1 HT 0.417000 1.00800 0 + 70403 TIP3 15379 TIP3 H2 HT 0.417000 1.00800 0 + 70404 TIP3 15380 TIP3 OH2 OT -0.834000 15.9994 0 + 70405 TIP3 15380 TIP3 H1 HT 0.417000 1.00800 0 + 70406 TIP3 15380 TIP3 H2 HT 0.417000 1.00800 0 + 70407 TIP3 15381 TIP3 OH2 OT -0.834000 15.9994 0 + 70408 TIP3 15381 TIP3 H1 HT 0.417000 1.00800 0 + 70409 TIP3 15381 TIP3 H2 HT 0.417000 1.00800 0 + 70410 TIP3 15382 TIP3 OH2 OT -0.834000 15.9994 0 + 70411 TIP3 15382 TIP3 H1 HT 0.417000 1.00800 0 + 70412 TIP3 15382 TIP3 H2 HT 0.417000 1.00800 0 + 70413 TIP3 15383 TIP3 OH2 OT -0.834000 15.9994 0 + 70414 TIP3 15383 TIP3 H1 HT 0.417000 1.00800 0 + 70415 TIP3 15383 TIP3 H2 HT 0.417000 1.00800 0 + 70416 TIP3 15384 TIP3 OH2 OT -0.834000 15.9994 0 + 70417 TIP3 15384 TIP3 H1 HT 0.417000 1.00800 0 + 70418 TIP3 15384 TIP3 H2 HT 0.417000 1.00800 0 + 70419 TIP3 15385 TIP3 OH2 OT -0.834000 15.9994 0 + 70420 TIP3 15385 TIP3 H1 HT 0.417000 1.00800 0 + 70421 TIP3 15385 TIP3 H2 HT 0.417000 1.00800 0 + 70422 TIP3 15386 TIP3 OH2 OT -0.834000 15.9994 0 + 70423 TIP3 15386 TIP3 H1 HT 0.417000 1.00800 0 + 70424 TIP3 15386 TIP3 H2 HT 0.417000 1.00800 0 + 70425 TIP3 15387 TIP3 OH2 OT -0.834000 15.9994 0 + 70426 TIP3 15387 TIP3 H1 HT 0.417000 1.00800 0 + 70427 TIP3 15387 TIP3 H2 HT 0.417000 1.00800 0 + 70428 TIP3 15388 TIP3 OH2 OT -0.834000 15.9994 0 + 70429 TIP3 15388 TIP3 H1 HT 0.417000 1.00800 0 + 70430 TIP3 15388 TIP3 H2 HT 0.417000 1.00800 0 + 70431 TIP3 15389 TIP3 OH2 OT -0.834000 15.9994 0 + 70432 TIP3 15389 TIP3 H1 HT 0.417000 1.00800 0 + 70433 TIP3 15389 TIP3 H2 HT 0.417000 1.00800 0 + 70434 TIP3 15390 TIP3 OH2 OT -0.834000 15.9994 0 + 70435 TIP3 15390 TIP3 H1 HT 0.417000 1.00800 0 + 70436 TIP3 15390 TIP3 H2 HT 0.417000 1.00800 0 + 70437 TIP3 15391 TIP3 OH2 OT -0.834000 15.9994 0 + 70438 TIP3 15391 TIP3 H1 HT 0.417000 1.00800 0 + 70439 TIP3 15391 TIP3 H2 HT 0.417000 1.00800 0 + 70440 TIP3 15392 TIP3 OH2 OT -0.834000 15.9994 0 + 70441 TIP3 15392 TIP3 H1 HT 0.417000 1.00800 0 + 70442 TIP3 15392 TIP3 H2 HT 0.417000 1.00800 0 + 70443 TIP3 15393 TIP3 OH2 OT -0.834000 15.9994 0 + 70444 TIP3 15393 TIP3 H1 HT 0.417000 1.00800 0 + 70445 TIP3 15393 TIP3 H2 HT 0.417000 1.00800 0 + 70446 TIP3 15394 TIP3 OH2 OT -0.834000 15.9994 0 + 70447 TIP3 15394 TIP3 H1 HT 0.417000 1.00800 0 + 70448 TIP3 15394 TIP3 H2 HT 0.417000 1.00800 0 + 70449 TIP3 15395 TIP3 OH2 OT -0.834000 15.9994 0 + 70450 TIP3 15395 TIP3 H1 HT 0.417000 1.00800 0 + 70451 TIP3 15395 TIP3 H2 HT 0.417000 1.00800 0 + 70452 TIP3 15396 TIP3 OH2 OT -0.834000 15.9994 0 + 70453 TIP3 15396 TIP3 H1 HT 0.417000 1.00800 0 + 70454 TIP3 15396 TIP3 H2 HT 0.417000 1.00800 0 + 70455 TIP3 15397 TIP3 OH2 OT -0.834000 15.9994 0 + 70456 TIP3 15397 TIP3 H1 HT 0.417000 1.00800 0 + 70457 TIP3 15397 TIP3 H2 HT 0.417000 1.00800 0 + 70458 TIP3 15398 TIP3 OH2 OT -0.834000 15.9994 0 + 70459 TIP3 15398 TIP3 H1 HT 0.417000 1.00800 0 + 70460 TIP3 15398 TIP3 H2 HT 0.417000 1.00800 0 + 70461 TIP3 15399 TIP3 OH2 OT -0.834000 15.9994 0 + 70462 TIP3 15399 TIP3 H1 HT 0.417000 1.00800 0 + 70463 TIP3 15399 TIP3 H2 HT 0.417000 1.00800 0 + 70464 TIP3 15400 TIP3 OH2 OT -0.834000 15.9994 0 + 70465 TIP3 15400 TIP3 H1 HT 0.417000 1.00800 0 + 70466 TIP3 15400 TIP3 H2 HT 0.417000 1.00800 0 + 70467 TIP3 15401 TIP3 OH2 OT -0.834000 15.9994 0 + 70468 TIP3 15401 TIP3 H1 HT 0.417000 1.00800 0 + 70469 TIP3 15401 TIP3 H2 HT 0.417000 1.00800 0 + 70470 TIP3 15402 TIP3 OH2 OT -0.834000 15.9994 0 + 70471 TIP3 15402 TIP3 H1 HT 0.417000 1.00800 0 + 70472 TIP3 15402 TIP3 H2 HT 0.417000 1.00800 0 + 70473 TIP3 15403 TIP3 OH2 OT -0.834000 15.9994 0 + 70474 TIP3 15403 TIP3 H1 HT 0.417000 1.00800 0 + 70475 TIP3 15403 TIP3 H2 HT 0.417000 1.00800 0 + 70476 TIP3 15404 TIP3 OH2 OT -0.834000 15.9994 0 + 70477 TIP3 15404 TIP3 H1 HT 0.417000 1.00800 0 + 70478 TIP3 15404 TIP3 H2 HT 0.417000 1.00800 0 + 70479 TIP3 15405 TIP3 OH2 OT -0.834000 15.9994 0 + 70480 TIP3 15405 TIP3 H1 HT 0.417000 1.00800 0 + 70481 TIP3 15405 TIP3 H2 HT 0.417000 1.00800 0 + 70482 TIP3 15406 TIP3 OH2 OT -0.834000 15.9994 0 + 70483 TIP3 15406 TIP3 H1 HT 0.417000 1.00800 0 + 70484 TIP3 15406 TIP3 H2 HT 0.417000 1.00800 0 + 70485 TIP3 15407 TIP3 OH2 OT -0.834000 15.9994 0 + 70486 TIP3 15407 TIP3 H1 HT 0.417000 1.00800 0 + 70487 TIP3 15407 TIP3 H2 HT 0.417000 1.00800 0 + 70488 TIP3 15408 TIP3 OH2 OT -0.834000 15.9994 0 + 70489 TIP3 15408 TIP3 H1 HT 0.417000 1.00800 0 + 70490 TIP3 15408 TIP3 H2 HT 0.417000 1.00800 0 + 70491 TIP3 15409 TIP3 OH2 OT -0.834000 15.9994 0 + 70492 TIP3 15409 TIP3 H1 HT 0.417000 1.00800 0 + 70493 TIP3 15409 TIP3 H2 HT 0.417000 1.00800 0 + 70494 TIP3 15410 TIP3 OH2 OT -0.834000 15.9994 0 + 70495 TIP3 15410 TIP3 H1 HT 0.417000 1.00800 0 + 70496 TIP3 15410 TIP3 H2 HT 0.417000 1.00800 0 + 70497 TIP3 15411 TIP3 OH2 OT -0.834000 15.9994 0 + 70498 TIP3 15411 TIP3 H1 HT 0.417000 1.00800 0 + 70499 TIP3 15411 TIP3 H2 HT 0.417000 1.00800 0 + 70500 TIP3 15412 TIP3 OH2 OT -0.834000 15.9994 0 + 70501 TIP3 15412 TIP3 H1 HT 0.417000 1.00800 0 + 70502 TIP3 15412 TIP3 H2 HT 0.417000 1.00800 0 + 70503 TIP3 15413 TIP3 OH2 OT -0.834000 15.9994 0 + 70504 TIP3 15413 TIP3 H1 HT 0.417000 1.00800 0 + 70505 TIP3 15413 TIP3 H2 HT 0.417000 1.00800 0 + 70506 TIP3 15414 TIP3 OH2 OT -0.834000 15.9994 0 + 70507 TIP3 15414 TIP3 H1 HT 0.417000 1.00800 0 + 70508 TIP3 15414 TIP3 H2 HT 0.417000 1.00800 0 + 70509 TIP3 15415 TIP3 OH2 OT -0.834000 15.9994 0 + 70510 TIP3 15415 TIP3 H1 HT 0.417000 1.00800 0 + 70511 TIP3 15415 TIP3 H2 HT 0.417000 1.00800 0 + 70512 TIP3 15416 TIP3 OH2 OT -0.834000 15.9994 0 + 70513 TIP3 15416 TIP3 H1 HT 0.417000 1.00800 0 + 70514 TIP3 15416 TIP3 H2 HT 0.417000 1.00800 0 + 70515 TIP3 15417 TIP3 OH2 OT -0.834000 15.9994 0 + 70516 TIP3 15417 TIP3 H1 HT 0.417000 1.00800 0 + 70517 TIP3 15417 TIP3 H2 HT 0.417000 1.00800 0 + 70518 TIP3 15418 TIP3 OH2 OT -0.834000 15.9994 0 + 70519 TIP3 15418 TIP3 H1 HT 0.417000 1.00800 0 + 70520 TIP3 15418 TIP3 H2 HT 0.417000 1.00800 0 + 70521 TIP3 15419 TIP3 OH2 OT -0.834000 15.9994 0 + 70522 TIP3 15419 TIP3 H1 HT 0.417000 1.00800 0 + 70523 TIP3 15419 TIP3 H2 HT 0.417000 1.00800 0 + 70524 TIP3 15420 TIP3 OH2 OT -0.834000 15.9994 0 + 70525 TIP3 15420 TIP3 H1 HT 0.417000 1.00800 0 + 70526 TIP3 15420 TIP3 H2 HT 0.417000 1.00800 0 + 70527 TIP3 15421 TIP3 OH2 OT -0.834000 15.9994 0 + 70528 TIP3 15421 TIP3 H1 HT 0.417000 1.00800 0 + 70529 TIP3 15421 TIP3 H2 HT 0.417000 1.00800 0 + 70530 TIP3 15422 TIP3 OH2 OT -0.834000 15.9994 0 + 70531 TIP3 15422 TIP3 H1 HT 0.417000 1.00800 0 + 70532 TIP3 15422 TIP3 H2 HT 0.417000 1.00800 0 + 70533 TIP3 15423 TIP3 OH2 OT -0.834000 15.9994 0 + 70534 TIP3 15423 TIP3 H1 HT 0.417000 1.00800 0 + 70535 TIP3 15423 TIP3 H2 HT 0.417000 1.00800 0 + 70536 TIP3 15424 TIP3 OH2 OT -0.834000 15.9994 0 + 70537 TIP3 15424 TIP3 H1 HT 0.417000 1.00800 0 + 70538 TIP3 15424 TIP3 H2 HT 0.417000 1.00800 0 + 70539 TIP3 15425 TIP3 OH2 OT -0.834000 15.9994 0 + 70540 TIP3 15425 TIP3 H1 HT 0.417000 1.00800 0 + 70541 TIP3 15425 TIP3 H2 HT 0.417000 1.00800 0 + 70542 TIP3 15426 TIP3 OH2 OT -0.834000 15.9994 0 + 70543 TIP3 15426 TIP3 H1 HT 0.417000 1.00800 0 + 70544 TIP3 15426 TIP3 H2 HT 0.417000 1.00800 0 + 70545 TIP3 15427 TIP3 OH2 OT -0.834000 15.9994 0 + 70546 TIP3 15427 TIP3 H1 HT 0.417000 1.00800 0 + 70547 TIP3 15427 TIP3 H2 HT 0.417000 1.00800 0 + 70548 TIP3 15428 TIP3 OH2 OT -0.834000 15.9994 0 + 70549 TIP3 15428 TIP3 H1 HT 0.417000 1.00800 0 + 70550 TIP3 15428 TIP3 H2 HT 0.417000 1.00800 0 + 70551 TIP3 15429 TIP3 OH2 OT -0.834000 15.9994 0 + 70552 TIP3 15429 TIP3 H1 HT 0.417000 1.00800 0 + 70553 TIP3 15429 TIP3 H2 HT 0.417000 1.00800 0 + 70554 TIP3 15430 TIP3 OH2 OT -0.834000 15.9994 0 + 70555 TIP3 15430 TIP3 H1 HT 0.417000 1.00800 0 + 70556 TIP3 15430 TIP3 H2 HT 0.417000 1.00800 0 + 70557 TIP3 15431 TIP3 OH2 OT -0.834000 15.9994 0 + 70558 TIP3 15431 TIP3 H1 HT 0.417000 1.00800 0 + 70559 TIP3 15431 TIP3 H2 HT 0.417000 1.00800 0 + 70560 TIP3 15432 TIP3 OH2 OT -0.834000 15.9994 0 + 70561 TIP3 15432 TIP3 H1 HT 0.417000 1.00800 0 + 70562 TIP3 15432 TIP3 H2 HT 0.417000 1.00800 0 + 70563 TIP3 15433 TIP3 OH2 OT -0.834000 15.9994 0 + 70564 TIP3 15433 TIP3 H1 HT 0.417000 1.00800 0 + 70565 TIP3 15433 TIP3 H2 HT 0.417000 1.00800 0 + 70566 TIP3 15434 TIP3 OH2 OT -0.834000 15.9994 0 + 70567 TIP3 15434 TIP3 H1 HT 0.417000 1.00800 0 + 70568 TIP3 15434 TIP3 H2 HT 0.417000 1.00800 0 + 70569 TIP3 15435 TIP3 OH2 OT -0.834000 15.9994 0 + 70570 TIP3 15435 TIP3 H1 HT 0.417000 1.00800 0 + 70571 TIP3 15435 TIP3 H2 HT 0.417000 1.00800 0 + 70572 TIP3 15436 TIP3 OH2 OT -0.834000 15.9994 0 + 70573 TIP3 15436 TIP3 H1 HT 0.417000 1.00800 0 + 70574 TIP3 15436 TIP3 H2 HT 0.417000 1.00800 0 + 70575 TIP3 15437 TIP3 OH2 OT -0.834000 15.9994 0 + 70576 TIP3 15437 TIP3 H1 HT 0.417000 1.00800 0 + 70577 TIP3 15437 TIP3 H2 HT 0.417000 1.00800 0 + 70578 TIP3 15438 TIP3 OH2 OT -0.834000 15.9994 0 + 70579 TIP3 15438 TIP3 H1 HT 0.417000 1.00800 0 + 70580 TIP3 15438 TIP3 H2 HT 0.417000 1.00800 0 + 70581 TIP3 15439 TIP3 OH2 OT -0.834000 15.9994 0 + 70582 TIP3 15439 TIP3 H1 HT 0.417000 1.00800 0 + 70583 TIP3 15439 TIP3 H2 HT 0.417000 1.00800 0 + 70584 TIP3 15440 TIP3 OH2 OT -0.834000 15.9994 0 + 70585 TIP3 15440 TIP3 H1 HT 0.417000 1.00800 0 + 70586 TIP3 15440 TIP3 H2 HT 0.417000 1.00800 0 + 70587 TIP3 15441 TIP3 OH2 OT -0.834000 15.9994 0 + 70588 TIP3 15441 TIP3 H1 HT 0.417000 1.00800 0 + 70589 TIP3 15441 TIP3 H2 HT 0.417000 1.00800 0 + 70590 TIP3 15442 TIP3 OH2 OT -0.834000 15.9994 0 + 70591 TIP3 15442 TIP3 H1 HT 0.417000 1.00800 0 + 70592 TIP3 15442 TIP3 H2 HT 0.417000 1.00800 0 + 70593 TIP3 15443 TIP3 OH2 OT -0.834000 15.9994 0 + 70594 TIP3 15443 TIP3 H1 HT 0.417000 1.00800 0 + 70595 TIP3 15443 TIP3 H2 HT 0.417000 1.00800 0 + 70596 TIP3 15444 TIP3 OH2 OT -0.834000 15.9994 0 + 70597 TIP3 15444 TIP3 H1 HT 0.417000 1.00800 0 + 70598 TIP3 15444 TIP3 H2 HT 0.417000 1.00800 0 + 70599 TIP3 15445 TIP3 OH2 OT -0.834000 15.9994 0 + 70600 TIP3 15445 TIP3 H1 HT 0.417000 1.00800 0 + 70601 TIP3 15445 TIP3 H2 HT 0.417000 1.00800 0 + 70602 TIP3 15446 TIP3 OH2 OT -0.834000 15.9994 0 + 70603 TIP3 15446 TIP3 H1 HT 0.417000 1.00800 0 + 70604 TIP3 15446 TIP3 H2 HT 0.417000 1.00800 0 + 70605 TIP3 15447 TIP3 OH2 OT -0.834000 15.9994 0 + 70606 TIP3 15447 TIP3 H1 HT 0.417000 1.00800 0 + 70607 TIP3 15447 TIP3 H2 HT 0.417000 1.00800 0 + 70608 TIP3 15448 TIP3 OH2 OT -0.834000 15.9994 0 + 70609 TIP3 15448 TIP3 H1 HT 0.417000 1.00800 0 + 70610 TIP3 15448 TIP3 H2 HT 0.417000 1.00800 0 + 70611 TIP3 15449 TIP3 OH2 OT -0.834000 15.9994 0 + 70612 TIP3 15449 TIP3 H1 HT 0.417000 1.00800 0 + 70613 TIP3 15449 TIP3 H2 HT 0.417000 1.00800 0 + 70614 TIP3 15450 TIP3 OH2 OT -0.834000 15.9994 0 + 70615 TIP3 15450 TIP3 H1 HT 0.417000 1.00800 0 + 70616 TIP3 15450 TIP3 H2 HT 0.417000 1.00800 0 + 70617 TIP3 15451 TIP3 OH2 OT -0.834000 15.9994 0 + 70618 TIP3 15451 TIP3 H1 HT 0.417000 1.00800 0 + 70619 TIP3 15451 TIP3 H2 HT 0.417000 1.00800 0 + 70620 TIP3 15452 TIP3 OH2 OT -0.834000 15.9994 0 + 70621 TIP3 15452 TIP3 H1 HT 0.417000 1.00800 0 + 70622 TIP3 15452 TIP3 H2 HT 0.417000 1.00800 0 + 70623 TIP3 15453 TIP3 OH2 OT -0.834000 15.9994 0 + 70624 TIP3 15453 TIP3 H1 HT 0.417000 1.00800 0 + 70625 TIP3 15453 TIP3 H2 HT 0.417000 1.00800 0 + 70626 TIP3 15454 TIP3 OH2 OT -0.834000 15.9994 0 + 70627 TIP3 15454 TIP3 H1 HT 0.417000 1.00800 0 + 70628 TIP3 15454 TIP3 H2 HT 0.417000 1.00800 0 + 70629 TIP3 15455 TIP3 OH2 OT -0.834000 15.9994 0 + 70630 TIP3 15455 TIP3 H1 HT 0.417000 1.00800 0 + 70631 TIP3 15455 TIP3 H2 HT 0.417000 1.00800 0 + 70632 TIP3 15456 TIP3 OH2 OT -0.834000 15.9994 0 + 70633 TIP3 15456 TIP3 H1 HT 0.417000 1.00800 0 + 70634 TIP3 15456 TIP3 H2 HT 0.417000 1.00800 0 + 70635 TIP3 15457 TIP3 OH2 OT -0.834000 15.9994 0 + 70636 TIP3 15457 TIP3 H1 HT 0.417000 1.00800 0 + 70637 TIP3 15457 TIP3 H2 HT 0.417000 1.00800 0 + 70638 TIP3 15458 TIP3 OH2 OT -0.834000 15.9994 0 + 70639 TIP3 15458 TIP3 H1 HT 0.417000 1.00800 0 + 70640 TIP3 15458 TIP3 H2 HT 0.417000 1.00800 0 + 70641 TIP3 15459 TIP3 OH2 OT -0.834000 15.9994 0 + 70642 TIP3 15459 TIP3 H1 HT 0.417000 1.00800 0 + 70643 TIP3 15459 TIP3 H2 HT 0.417000 1.00800 0 + 70644 TIP3 15460 TIP3 OH2 OT -0.834000 15.9994 0 + 70645 TIP3 15460 TIP3 H1 HT 0.417000 1.00800 0 + 70646 TIP3 15460 TIP3 H2 HT 0.417000 1.00800 0 + 70647 TIP3 15461 TIP3 OH2 OT -0.834000 15.9994 0 + 70648 TIP3 15461 TIP3 H1 HT 0.417000 1.00800 0 + 70649 TIP3 15461 TIP3 H2 HT 0.417000 1.00800 0 + 70650 TIP3 15462 TIP3 OH2 OT -0.834000 15.9994 0 + 70651 TIP3 15462 TIP3 H1 HT 0.417000 1.00800 0 + 70652 TIP3 15462 TIP3 H2 HT 0.417000 1.00800 0 + 70653 TIP3 15463 TIP3 OH2 OT -0.834000 15.9994 0 + 70654 TIP3 15463 TIP3 H1 HT 0.417000 1.00800 0 + 70655 TIP3 15463 TIP3 H2 HT 0.417000 1.00800 0 + 70656 TIP3 15464 TIP3 OH2 OT -0.834000 15.9994 0 + 70657 TIP3 15464 TIP3 H1 HT 0.417000 1.00800 0 + 70658 TIP3 15464 TIP3 H2 HT 0.417000 1.00800 0 + 70659 TIP3 15465 TIP3 OH2 OT -0.834000 15.9994 0 + 70660 TIP3 15465 TIP3 H1 HT 0.417000 1.00800 0 + 70661 TIP3 15465 TIP3 H2 HT 0.417000 1.00800 0 + 70662 TIP3 15466 TIP3 OH2 OT -0.834000 15.9994 0 + 70663 TIP3 15466 TIP3 H1 HT 0.417000 1.00800 0 + 70664 TIP3 15466 TIP3 H2 HT 0.417000 1.00800 0 + 70665 TIP3 15467 TIP3 OH2 OT -0.834000 15.9994 0 + 70666 TIP3 15467 TIP3 H1 HT 0.417000 1.00800 0 + 70667 TIP3 15467 TIP3 H2 HT 0.417000 1.00800 0 + 70668 TIP3 15468 TIP3 OH2 OT -0.834000 15.9994 0 + 70669 TIP3 15468 TIP3 H1 HT 0.417000 1.00800 0 + 70670 TIP3 15468 TIP3 H2 HT 0.417000 1.00800 0 + 70671 TIP3 15469 TIP3 OH2 OT -0.834000 15.9994 0 + 70672 TIP3 15469 TIP3 H1 HT 0.417000 1.00800 0 + 70673 TIP3 15469 TIP3 H2 HT 0.417000 1.00800 0 + 70674 TIP3 15470 TIP3 OH2 OT -0.834000 15.9994 0 + 70675 TIP3 15470 TIP3 H1 HT 0.417000 1.00800 0 + 70676 TIP3 15470 TIP3 H2 HT 0.417000 1.00800 0 + 70677 TIP3 15471 TIP3 OH2 OT -0.834000 15.9994 0 + 70678 TIP3 15471 TIP3 H1 HT 0.417000 1.00800 0 + 70679 TIP3 15471 TIP3 H2 HT 0.417000 1.00800 0 + 70680 TIP3 15472 TIP3 OH2 OT -0.834000 15.9994 0 + 70681 TIP3 15472 TIP3 H1 HT 0.417000 1.00800 0 + 70682 TIP3 15472 TIP3 H2 HT 0.417000 1.00800 0 + 70683 TIP3 15473 TIP3 OH2 OT -0.834000 15.9994 0 + 70684 TIP3 15473 TIP3 H1 HT 0.417000 1.00800 0 + 70685 TIP3 15473 TIP3 H2 HT 0.417000 1.00800 0 + 70686 TIP3 15474 TIP3 OH2 OT -0.834000 15.9994 0 + 70687 TIP3 15474 TIP3 H1 HT 0.417000 1.00800 0 + 70688 TIP3 15474 TIP3 H2 HT 0.417000 1.00800 0 + 70689 TIP3 15475 TIP3 OH2 OT -0.834000 15.9994 0 + 70690 TIP3 15475 TIP3 H1 HT 0.417000 1.00800 0 + 70691 TIP3 15475 TIP3 H2 HT 0.417000 1.00800 0 + 70692 TIP3 15476 TIP3 OH2 OT -0.834000 15.9994 0 + 70693 TIP3 15476 TIP3 H1 HT 0.417000 1.00800 0 + 70694 TIP3 15476 TIP3 H2 HT 0.417000 1.00800 0 + 70695 TIP3 15477 TIP3 OH2 OT -0.834000 15.9994 0 + 70696 TIP3 15477 TIP3 H1 HT 0.417000 1.00800 0 + 70697 TIP3 15477 TIP3 H2 HT 0.417000 1.00800 0 + 70698 TIP3 15478 TIP3 OH2 OT -0.834000 15.9994 0 + 70699 TIP3 15478 TIP3 H1 HT 0.417000 1.00800 0 + 70700 TIP3 15478 TIP3 H2 HT 0.417000 1.00800 0 + 70701 TIP3 15479 TIP3 OH2 OT -0.834000 15.9994 0 + 70702 TIP3 15479 TIP3 H1 HT 0.417000 1.00800 0 + 70703 TIP3 15479 TIP3 H2 HT 0.417000 1.00800 0 + 70704 TIP3 15480 TIP3 OH2 OT -0.834000 15.9994 0 + 70705 TIP3 15480 TIP3 H1 HT 0.417000 1.00800 0 + 70706 TIP3 15480 TIP3 H2 HT 0.417000 1.00800 0 + 70707 TIP3 15481 TIP3 OH2 OT -0.834000 15.9994 0 + 70708 TIP3 15481 TIP3 H1 HT 0.417000 1.00800 0 + 70709 TIP3 15481 TIP3 H2 HT 0.417000 1.00800 0 + 70710 TIP3 15482 TIP3 OH2 OT -0.834000 15.9994 0 + 70711 TIP3 15482 TIP3 H1 HT 0.417000 1.00800 0 + 70712 TIP3 15482 TIP3 H2 HT 0.417000 1.00800 0 + 70713 TIP3 15483 TIP3 OH2 OT -0.834000 15.9994 0 + 70714 TIP3 15483 TIP3 H1 HT 0.417000 1.00800 0 + 70715 TIP3 15483 TIP3 H2 HT 0.417000 1.00800 0 + 70716 TIP3 15484 TIP3 OH2 OT -0.834000 15.9994 0 + 70717 TIP3 15484 TIP3 H1 HT 0.417000 1.00800 0 + 70718 TIP3 15484 TIP3 H2 HT 0.417000 1.00800 0 + 70719 TIP3 15485 TIP3 OH2 OT -0.834000 15.9994 0 + 70720 TIP3 15485 TIP3 H1 HT 0.417000 1.00800 0 + 70721 TIP3 15485 TIP3 H2 HT 0.417000 1.00800 0 + 70722 TIP3 15486 TIP3 OH2 OT -0.834000 15.9994 0 + 70723 TIP3 15486 TIP3 H1 HT 0.417000 1.00800 0 + 70724 TIP3 15486 TIP3 H2 HT 0.417000 1.00800 0 + 70725 TIP3 15487 TIP3 OH2 OT -0.834000 15.9994 0 + 70726 TIP3 15487 TIP3 H1 HT 0.417000 1.00800 0 + 70727 TIP3 15487 TIP3 H2 HT 0.417000 1.00800 0 + 70728 TIP3 15488 TIP3 OH2 OT -0.834000 15.9994 0 + 70729 TIP3 15488 TIP3 H1 HT 0.417000 1.00800 0 + 70730 TIP3 15488 TIP3 H2 HT 0.417000 1.00800 0 + 70731 TIP3 15489 TIP3 OH2 OT -0.834000 15.9994 0 + 70732 TIP3 15489 TIP3 H1 HT 0.417000 1.00800 0 + 70733 TIP3 15489 TIP3 H2 HT 0.417000 1.00800 0 + 70734 TIP3 15490 TIP3 OH2 OT -0.834000 15.9994 0 + 70735 TIP3 15490 TIP3 H1 HT 0.417000 1.00800 0 + 70736 TIP3 15490 TIP3 H2 HT 0.417000 1.00800 0 + 70737 TIP3 15491 TIP3 OH2 OT -0.834000 15.9994 0 + 70738 TIP3 15491 TIP3 H1 HT 0.417000 1.00800 0 + 70739 TIP3 15491 TIP3 H2 HT 0.417000 1.00800 0 + 70740 TIP3 15492 TIP3 OH2 OT -0.834000 15.9994 0 + 70741 TIP3 15492 TIP3 H1 HT 0.417000 1.00800 0 + 70742 TIP3 15492 TIP3 H2 HT 0.417000 1.00800 0 + 70743 TIP3 15493 TIP3 OH2 OT -0.834000 15.9994 0 + 70744 TIP3 15493 TIP3 H1 HT 0.417000 1.00800 0 + 70745 TIP3 15493 TIP3 H2 HT 0.417000 1.00800 0 + 70746 TIP3 15494 TIP3 OH2 OT -0.834000 15.9994 0 + 70747 TIP3 15494 TIP3 H1 HT 0.417000 1.00800 0 + 70748 TIP3 15494 TIP3 H2 HT 0.417000 1.00800 0 + 70749 TIP3 15495 TIP3 OH2 OT -0.834000 15.9994 0 + 70750 TIP3 15495 TIP3 H1 HT 0.417000 1.00800 0 + 70751 TIP3 15495 TIP3 H2 HT 0.417000 1.00800 0 + 70752 TIP3 15496 TIP3 OH2 OT -0.834000 15.9994 0 + 70753 TIP3 15496 TIP3 H1 HT 0.417000 1.00800 0 + 70754 TIP3 15496 TIP3 H2 HT 0.417000 1.00800 0 + 70755 TIP3 15497 TIP3 OH2 OT -0.834000 15.9994 0 + 70756 TIP3 15497 TIP3 H1 HT 0.417000 1.00800 0 + 70757 TIP3 15497 TIP3 H2 HT 0.417000 1.00800 0 + 70758 TIP3 15498 TIP3 OH2 OT -0.834000 15.9994 0 + 70759 TIP3 15498 TIP3 H1 HT 0.417000 1.00800 0 + 70760 TIP3 15498 TIP3 H2 HT 0.417000 1.00800 0 + 70761 TIP3 15499 TIP3 OH2 OT -0.834000 15.9994 0 + 70762 TIP3 15499 TIP3 H1 HT 0.417000 1.00800 0 + 70763 TIP3 15499 TIP3 H2 HT 0.417000 1.00800 0 + 70764 TIP3 15500 TIP3 OH2 OT -0.834000 15.9994 0 + 70765 TIP3 15500 TIP3 H1 HT 0.417000 1.00800 0 + 70766 TIP3 15500 TIP3 H2 HT 0.417000 1.00800 0 + 70767 TIP3 15501 TIP3 OH2 OT -0.834000 15.9994 0 + 70768 TIP3 15501 TIP3 H1 HT 0.417000 1.00800 0 + 70769 TIP3 15501 TIP3 H2 HT 0.417000 1.00800 0 + 70770 TIP3 15502 TIP3 OH2 OT -0.834000 15.9994 0 + 70771 TIP3 15502 TIP3 H1 HT 0.417000 1.00800 0 + 70772 TIP3 15502 TIP3 H2 HT 0.417000 1.00800 0 + 70773 TIP3 15503 TIP3 OH2 OT -0.834000 15.9994 0 + 70774 TIP3 15503 TIP3 H1 HT 0.417000 1.00800 0 + 70775 TIP3 15503 TIP3 H2 HT 0.417000 1.00800 0 + 70776 TIP3 15504 TIP3 OH2 OT -0.834000 15.9994 0 + 70777 TIP3 15504 TIP3 H1 HT 0.417000 1.00800 0 + 70778 TIP3 15504 TIP3 H2 HT 0.417000 1.00800 0 + 70779 TIP3 15505 TIP3 OH2 OT -0.834000 15.9994 0 + 70780 TIP3 15505 TIP3 H1 HT 0.417000 1.00800 0 + 70781 TIP3 15505 TIP3 H2 HT 0.417000 1.00800 0 + 70782 TIP3 15506 TIP3 OH2 OT -0.834000 15.9994 0 + 70783 TIP3 15506 TIP3 H1 HT 0.417000 1.00800 0 + 70784 TIP3 15506 TIP3 H2 HT 0.417000 1.00800 0 + 70785 TIP3 15507 TIP3 OH2 OT -0.834000 15.9994 0 + 70786 TIP3 15507 TIP3 H1 HT 0.417000 1.00800 0 + 70787 TIP3 15507 TIP3 H2 HT 0.417000 1.00800 0 + 70788 TIP3 15508 TIP3 OH2 OT -0.834000 15.9994 0 + 70789 TIP3 15508 TIP3 H1 HT 0.417000 1.00800 0 + 70790 TIP3 15508 TIP3 H2 HT 0.417000 1.00800 0 + 70791 TIP3 15509 TIP3 OH2 OT -0.834000 15.9994 0 + 70792 TIP3 15509 TIP3 H1 HT 0.417000 1.00800 0 + 70793 TIP3 15509 TIP3 H2 HT 0.417000 1.00800 0 + 70794 TIP3 15510 TIP3 OH2 OT -0.834000 15.9994 0 + 70795 TIP3 15510 TIP3 H1 HT 0.417000 1.00800 0 + 70796 TIP3 15510 TIP3 H2 HT 0.417000 1.00800 0 + 70797 TIP3 15511 TIP3 OH2 OT -0.834000 15.9994 0 + 70798 TIP3 15511 TIP3 H1 HT 0.417000 1.00800 0 + 70799 TIP3 15511 TIP3 H2 HT 0.417000 1.00800 0 + 70800 TIP3 15512 TIP3 OH2 OT -0.834000 15.9994 0 + 70801 TIP3 15512 TIP3 H1 HT 0.417000 1.00800 0 + 70802 TIP3 15512 TIP3 H2 HT 0.417000 1.00800 0 + 70803 TIP3 15513 TIP3 OH2 OT -0.834000 15.9994 0 + 70804 TIP3 15513 TIP3 H1 HT 0.417000 1.00800 0 + 70805 TIP3 15513 TIP3 H2 HT 0.417000 1.00800 0 + 70806 TIP3 15514 TIP3 OH2 OT -0.834000 15.9994 0 + 70807 TIP3 15514 TIP3 H1 HT 0.417000 1.00800 0 + 70808 TIP3 15514 TIP3 H2 HT 0.417000 1.00800 0 + 70809 TIP3 15515 TIP3 OH2 OT -0.834000 15.9994 0 + 70810 TIP3 15515 TIP3 H1 HT 0.417000 1.00800 0 + 70811 TIP3 15515 TIP3 H2 HT 0.417000 1.00800 0 + 70812 TIP3 15516 TIP3 OH2 OT -0.834000 15.9994 0 + 70813 TIP3 15516 TIP3 H1 HT 0.417000 1.00800 0 + 70814 TIP3 15516 TIP3 H2 HT 0.417000 1.00800 0 + 70815 TIP3 15517 TIP3 OH2 OT -0.834000 15.9994 0 + 70816 TIP3 15517 TIP3 H1 HT 0.417000 1.00800 0 + 70817 TIP3 15517 TIP3 H2 HT 0.417000 1.00800 0 + 70818 TIP3 15518 TIP3 OH2 OT -0.834000 15.9994 0 + 70819 TIP3 15518 TIP3 H1 HT 0.417000 1.00800 0 + 70820 TIP3 15518 TIP3 H2 HT 0.417000 1.00800 0 + 70821 TIP3 15519 TIP3 OH2 OT -0.834000 15.9994 0 + 70822 TIP3 15519 TIP3 H1 HT 0.417000 1.00800 0 + 70823 TIP3 15519 TIP3 H2 HT 0.417000 1.00800 0 + 70824 TIP3 15520 TIP3 OH2 OT -0.834000 15.9994 0 + 70825 TIP3 15520 TIP3 H1 HT 0.417000 1.00800 0 + 70826 TIP3 15520 TIP3 H2 HT 0.417000 1.00800 0 + 70827 TIP3 15521 TIP3 OH2 OT -0.834000 15.9994 0 + 70828 TIP3 15521 TIP3 H1 HT 0.417000 1.00800 0 + 70829 TIP3 15521 TIP3 H2 HT 0.417000 1.00800 0 + 70830 TIP3 15522 TIP3 OH2 OT -0.834000 15.9994 0 + 70831 TIP3 15522 TIP3 H1 HT 0.417000 1.00800 0 + 70832 TIP3 15522 TIP3 H2 HT 0.417000 1.00800 0 + 70833 TIP3 15523 TIP3 OH2 OT -0.834000 15.9994 0 + 70834 TIP3 15523 TIP3 H1 HT 0.417000 1.00800 0 + 70835 TIP3 15523 TIP3 H2 HT 0.417000 1.00800 0 + 70836 TIP3 15524 TIP3 OH2 OT -0.834000 15.9994 0 + 70837 TIP3 15524 TIP3 H1 HT 0.417000 1.00800 0 + 70838 TIP3 15524 TIP3 H2 HT 0.417000 1.00800 0 + 70839 TIP3 15525 TIP3 OH2 OT -0.834000 15.9994 0 + 70840 TIP3 15525 TIP3 H1 HT 0.417000 1.00800 0 + 70841 TIP3 15525 TIP3 H2 HT 0.417000 1.00800 0 + 70842 TIP3 15526 TIP3 OH2 OT -0.834000 15.9994 0 + 70843 TIP3 15526 TIP3 H1 HT 0.417000 1.00800 0 + 70844 TIP3 15526 TIP3 H2 HT 0.417000 1.00800 0 + 70845 TIP3 15527 TIP3 OH2 OT -0.834000 15.9994 0 + 70846 TIP3 15527 TIP3 H1 HT 0.417000 1.00800 0 + 70847 TIP3 15527 TIP3 H2 HT 0.417000 1.00800 0 + 70848 TIP3 15528 TIP3 OH2 OT -0.834000 15.9994 0 + 70849 TIP3 15528 TIP3 H1 HT 0.417000 1.00800 0 + 70850 TIP3 15528 TIP3 H2 HT 0.417000 1.00800 0 + 70851 TIP3 15529 TIP3 OH2 OT -0.834000 15.9994 0 + 70852 TIP3 15529 TIP3 H1 HT 0.417000 1.00800 0 + 70853 TIP3 15529 TIP3 H2 HT 0.417000 1.00800 0 + 70854 TIP3 15530 TIP3 OH2 OT -0.834000 15.9994 0 + 70855 TIP3 15530 TIP3 H1 HT 0.417000 1.00800 0 + 70856 TIP3 15530 TIP3 H2 HT 0.417000 1.00800 0 + 70857 TIP3 15531 TIP3 OH2 OT -0.834000 15.9994 0 + 70858 TIP3 15531 TIP3 H1 HT 0.417000 1.00800 0 + 70859 TIP3 15531 TIP3 H2 HT 0.417000 1.00800 0 + 70860 TIP3 15532 TIP3 OH2 OT -0.834000 15.9994 0 + 70861 TIP3 15532 TIP3 H1 HT 0.417000 1.00800 0 + 70862 TIP3 15532 TIP3 H2 HT 0.417000 1.00800 0 + 70863 TIP3 15533 TIP3 OH2 OT -0.834000 15.9994 0 + 70864 TIP3 15533 TIP3 H1 HT 0.417000 1.00800 0 + 70865 TIP3 15533 TIP3 H2 HT 0.417000 1.00800 0 + 70866 TIP3 15534 TIP3 OH2 OT -0.834000 15.9994 0 + 70867 TIP3 15534 TIP3 H1 HT 0.417000 1.00800 0 + 70868 TIP3 15534 TIP3 H2 HT 0.417000 1.00800 0 + 70869 TIP3 15535 TIP3 OH2 OT -0.834000 15.9994 0 + 70870 TIP3 15535 TIP3 H1 HT 0.417000 1.00800 0 + 70871 TIP3 15535 TIP3 H2 HT 0.417000 1.00800 0 + 70872 TIP3 15536 TIP3 OH2 OT -0.834000 15.9994 0 + 70873 TIP3 15536 TIP3 H1 HT 0.417000 1.00800 0 + 70874 TIP3 15536 TIP3 H2 HT 0.417000 1.00800 0 + 70875 TIP3 15537 TIP3 OH2 OT -0.834000 15.9994 0 + 70876 TIP3 15537 TIP3 H1 HT 0.417000 1.00800 0 + 70877 TIP3 15537 TIP3 H2 HT 0.417000 1.00800 0 + 70878 TIP3 15538 TIP3 OH2 OT -0.834000 15.9994 0 + 70879 TIP3 15538 TIP3 H1 HT 0.417000 1.00800 0 + 70880 TIP3 15538 TIP3 H2 HT 0.417000 1.00800 0 + 70881 TIP3 15539 TIP3 OH2 OT -0.834000 15.9994 0 + 70882 TIP3 15539 TIP3 H1 HT 0.417000 1.00800 0 + 70883 TIP3 15539 TIP3 H2 HT 0.417000 1.00800 0 + 70884 TIP3 15540 TIP3 OH2 OT -0.834000 15.9994 0 + 70885 TIP3 15540 TIP3 H1 HT 0.417000 1.00800 0 + 70886 TIP3 15540 TIP3 H2 HT 0.417000 1.00800 0 + 70887 TIP3 15541 TIP3 OH2 OT -0.834000 15.9994 0 + 70888 TIP3 15541 TIP3 H1 HT 0.417000 1.00800 0 + 70889 TIP3 15541 TIP3 H2 HT 0.417000 1.00800 0 + 70890 TIP3 15542 TIP3 OH2 OT -0.834000 15.9994 0 + 70891 TIP3 15542 TIP3 H1 HT 0.417000 1.00800 0 + 70892 TIP3 15542 TIP3 H2 HT 0.417000 1.00800 0 + 70893 TIP3 15543 TIP3 OH2 OT -0.834000 15.9994 0 + 70894 TIP3 15543 TIP3 H1 HT 0.417000 1.00800 0 + 70895 TIP3 15543 TIP3 H2 HT 0.417000 1.00800 0 + 70896 TIP3 15544 TIP3 OH2 OT -0.834000 15.9994 0 + 70897 TIP3 15544 TIP3 H1 HT 0.417000 1.00800 0 + 70898 TIP3 15544 TIP3 H2 HT 0.417000 1.00800 0 + 70899 TIP3 15545 TIP3 OH2 OT -0.834000 15.9994 0 + 70900 TIP3 15545 TIP3 H1 HT 0.417000 1.00800 0 + 70901 TIP3 15545 TIP3 H2 HT 0.417000 1.00800 0 + 70902 TIP3 15546 TIP3 OH2 OT -0.834000 15.9994 0 + 70903 TIP3 15546 TIP3 H1 HT 0.417000 1.00800 0 + 70904 TIP3 15546 TIP3 H2 HT 0.417000 1.00800 0 + 70905 TIP3 15547 TIP3 OH2 OT -0.834000 15.9994 0 + 70906 TIP3 15547 TIP3 H1 HT 0.417000 1.00800 0 + 70907 TIP3 15547 TIP3 H2 HT 0.417000 1.00800 0 + 70908 TIP3 15548 TIP3 OH2 OT -0.834000 15.9994 0 + 70909 TIP3 15548 TIP3 H1 HT 0.417000 1.00800 0 + 70910 TIP3 15548 TIP3 H2 HT 0.417000 1.00800 0 + 70911 TIP3 15549 TIP3 OH2 OT -0.834000 15.9994 0 + 70912 TIP3 15549 TIP3 H1 HT 0.417000 1.00800 0 + 70913 TIP3 15549 TIP3 H2 HT 0.417000 1.00800 0 + 70914 TIP3 15550 TIP3 OH2 OT -0.834000 15.9994 0 + 70915 TIP3 15550 TIP3 H1 HT 0.417000 1.00800 0 + 70916 TIP3 15550 TIP3 H2 HT 0.417000 1.00800 0 + 70917 TIP3 15551 TIP3 OH2 OT -0.834000 15.9994 0 + 70918 TIP3 15551 TIP3 H1 HT 0.417000 1.00800 0 + 70919 TIP3 15551 TIP3 H2 HT 0.417000 1.00800 0 + 70920 TIP3 15552 TIP3 OH2 OT -0.834000 15.9994 0 + 70921 TIP3 15552 TIP3 H1 HT 0.417000 1.00800 0 + 70922 TIP3 15552 TIP3 H2 HT 0.417000 1.00800 0 + 70923 TIP3 15553 TIP3 OH2 OT -0.834000 15.9994 0 + 70924 TIP3 15553 TIP3 H1 HT 0.417000 1.00800 0 + 70925 TIP3 15553 TIP3 H2 HT 0.417000 1.00800 0 + 70926 TIP3 15554 TIP3 OH2 OT -0.834000 15.9994 0 + 70927 TIP3 15554 TIP3 H1 HT 0.417000 1.00800 0 + 70928 TIP3 15554 TIP3 H2 HT 0.417000 1.00800 0 + 70929 TIP3 15555 TIP3 OH2 OT -0.834000 15.9994 0 + 70930 TIP3 15555 TIP3 H1 HT 0.417000 1.00800 0 + 70931 TIP3 15555 TIP3 H2 HT 0.417000 1.00800 0 + 70932 TIP3 15556 TIP3 OH2 OT -0.834000 15.9994 0 + 70933 TIP3 15556 TIP3 H1 HT 0.417000 1.00800 0 + 70934 TIP3 15556 TIP3 H2 HT 0.417000 1.00800 0 + 70935 TIP3 15557 TIP3 OH2 OT -0.834000 15.9994 0 + 70936 TIP3 15557 TIP3 H1 HT 0.417000 1.00800 0 + 70937 TIP3 15557 TIP3 H2 HT 0.417000 1.00800 0 + 70938 TIP3 15558 TIP3 OH2 OT -0.834000 15.9994 0 + 70939 TIP3 15558 TIP3 H1 HT 0.417000 1.00800 0 + 70940 TIP3 15558 TIP3 H2 HT 0.417000 1.00800 0 + 70941 TIP3 15559 TIP3 OH2 OT -0.834000 15.9994 0 + 70942 TIP3 15559 TIP3 H1 HT 0.417000 1.00800 0 + 70943 TIP3 15559 TIP3 H2 HT 0.417000 1.00800 0 + 70944 TIP3 15560 TIP3 OH2 OT -0.834000 15.9994 0 + 70945 TIP3 15560 TIP3 H1 HT 0.417000 1.00800 0 + 70946 TIP3 15560 TIP3 H2 HT 0.417000 1.00800 0 + 70947 TIP3 15561 TIP3 OH2 OT -0.834000 15.9994 0 + 70948 TIP3 15561 TIP3 H1 HT 0.417000 1.00800 0 + 70949 TIP3 15561 TIP3 H2 HT 0.417000 1.00800 0 + 70950 TIP3 15562 TIP3 OH2 OT -0.834000 15.9994 0 + 70951 TIP3 15562 TIP3 H1 HT 0.417000 1.00800 0 + 70952 TIP3 15562 TIP3 H2 HT 0.417000 1.00800 0 + 70953 TIP3 15563 TIP3 OH2 OT -0.834000 15.9994 0 + 70954 TIP3 15563 TIP3 H1 HT 0.417000 1.00800 0 + 70955 TIP3 15563 TIP3 H2 HT 0.417000 1.00800 0 + 70956 TIP3 15564 TIP3 OH2 OT -0.834000 15.9994 0 + 70957 TIP3 15564 TIP3 H1 HT 0.417000 1.00800 0 + 70958 TIP3 15564 TIP3 H2 HT 0.417000 1.00800 0 + 70959 TIP3 15565 TIP3 OH2 OT -0.834000 15.9994 0 + 70960 TIP3 15565 TIP3 H1 HT 0.417000 1.00800 0 + 70961 TIP3 15565 TIP3 H2 HT 0.417000 1.00800 0 + 70962 TIP3 15566 TIP3 OH2 OT -0.834000 15.9994 0 + 70963 TIP3 15566 TIP3 H1 HT 0.417000 1.00800 0 + 70964 TIP3 15566 TIP3 H2 HT 0.417000 1.00800 0 + 70965 TIP3 15567 TIP3 OH2 OT -0.834000 15.9994 0 + 70966 TIP3 15567 TIP3 H1 HT 0.417000 1.00800 0 + 70967 TIP3 15567 TIP3 H2 HT 0.417000 1.00800 0 + 70968 TIP3 15568 TIP3 OH2 OT -0.834000 15.9994 0 + 70969 TIP3 15568 TIP3 H1 HT 0.417000 1.00800 0 + 70970 TIP3 15568 TIP3 H2 HT 0.417000 1.00800 0 + 70971 TIP3 15569 TIP3 OH2 OT -0.834000 15.9994 0 + 70972 TIP3 15569 TIP3 H1 HT 0.417000 1.00800 0 + 70973 TIP3 15569 TIP3 H2 HT 0.417000 1.00800 0 + 70974 TIP3 15570 TIP3 OH2 OT -0.834000 15.9994 0 + 70975 TIP3 15570 TIP3 H1 HT 0.417000 1.00800 0 + 70976 TIP3 15570 TIP3 H2 HT 0.417000 1.00800 0 + 70977 TIP3 15571 TIP3 OH2 OT -0.834000 15.9994 0 + 70978 TIP3 15571 TIP3 H1 HT 0.417000 1.00800 0 + 70979 TIP3 15571 TIP3 H2 HT 0.417000 1.00800 0 + 70980 TIP3 15572 TIP3 OH2 OT -0.834000 15.9994 0 + 70981 TIP3 15572 TIP3 H1 HT 0.417000 1.00800 0 + 70982 TIP3 15572 TIP3 H2 HT 0.417000 1.00800 0 + 70983 TIP3 15573 TIP3 OH2 OT -0.834000 15.9994 0 + 70984 TIP3 15573 TIP3 H1 HT 0.417000 1.00800 0 + 70985 TIP3 15573 TIP3 H2 HT 0.417000 1.00800 0 + 70986 TIP3 15574 TIP3 OH2 OT -0.834000 15.9994 0 + 70987 TIP3 15574 TIP3 H1 HT 0.417000 1.00800 0 + 70988 TIP3 15574 TIP3 H2 HT 0.417000 1.00800 0 + 70989 TIP3 15575 TIP3 OH2 OT -0.834000 15.9994 0 + 70990 TIP3 15575 TIP3 H1 HT 0.417000 1.00800 0 + 70991 TIP3 15575 TIP3 H2 HT 0.417000 1.00800 0 + 70992 TIP3 15576 TIP3 OH2 OT -0.834000 15.9994 0 + 70993 TIP3 15576 TIP3 H1 HT 0.417000 1.00800 0 + 70994 TIP3 15576 TIP3 H2 HT 0.417000 1.00800 0 + 70995 TIP3 15577 TIP3 OH2 OT -0.834000 15.9994 0 + 70996 TIP3 15577 TIP3 H1 HT 0.417000 1.00800 0 + 70997 TIP3 15577 TIP3 H2 HT 0.417000 1.00800 0 + 70998 TIP3 15578 TIP3 OH2 OT -0.834000 15.9994 0 + 70999 TIP3 15578 TIP3 H1 HT 0.417000 1.00800 0 + 71000 TIP3 15578 TIP3 H2 HT 0.417000 1.00800 0 + 71001 TIP3 15579 TIP3 OH2 OT -0.834000 15.9994 0 + 71002 TIP3 15579 TIP3 H1 HT 0.417000 1.00800 0 + 71003 TIP3 15579 TIP3 H2 HT 0.417000 1.00800 0 + 71004 TIP3 15580 TIP3 OH2 OT -0.834000 15.9994 0 + 71005 TIP3 15580 TIP3 H1 HT 0.417000 1.00800 0 + 71006 TIP3 15580 TIP3 H2 HT 0.417000 1.00800 0 + 71007 TIP3 15581 TIP3 OH2 OT -0.834000 15.9994 0 + 71008 TIP3 15581 TIP3 H1 HT 0.417000 1.00800 0 + 71009 TIP3 15581 TIP3 H2 HT 0.417000 1.00800 0 + 71010 TIP3 15582 TIP3 OH2 OT -0.834000 15.9994 0 + 71011 TIP3 15582 TIP3 H1 HT 0.417000 1.00800 0 + 71012 TIP3 15582 TIP3 H2 HT 0.417000 1.00800 0 + 71013 TIP3 15583 TIP3 OH2 OT -0.834000 15.9994 0 + 71014 TIP3 15583 TIP3 H1 HT 0.417000 1.00800 0 + 71015 TIP3 15583 TIP3 H2 HT 0.417000 1.00800 0 + 71016 TIP3 15584 TIP3 OH2 OT -0.834000 15.9994 0 + 71017 TIP3 15584 TIP3 H1 HT 0.417000 1.00800 0 + 71018 TIP3 15584 TIP3 H2 HT 0.417000 1.00800 0 + 71019 TIP3 15585 TIP3 OH2 OT -0.834000 15.9994 0 + 71020 TIP3 15585 TIP3 H1 HT 0.417000 1.00800 0 + 71021 TIP3 15585 TIP3 H2 HT 0.417000 1.00800 0 + 71022 TIP3 15586 TIP3 OH2 OT -0.834000 15.9994 0 + 71023 TIP3 15586 TIP3 H1 HT 0.417000 1.00800 0 + 71024 TIP3 15586 TIP3 H2 HT 0.417000 1.00800 0 + 71025 TIP3 15587 TIP3 OH2 OT -0.834000 15.9994 0 + 71026 TIP3 15587 TIP3 H1 HT 0.417000 1.00800 0 + 71027 TIP3 15587 TIP3 H2 HT 0.417000 1.00800 0 + 71028 TIP3 15588 TIP3 OH2 OT -0.834000 15.9994 0 + 71029 TIP3 15588 TIP3 H1 HT 0.417000 1.00800 0 + 71030 TIP3 15588 TIP3 H2 HT 0.417000 1.00800 0 + 71031 TIP3 15589 TIP3 OH2 OT -0.834000 15.9994 0 + 71032 TIP3 15589 TIP3 H1 HT 0.417000 1.00800 0 + 71033 TIP3 15589 TIP3 H2 HT 0.417000 1.00800 0 + 71034 TIP3 15590 TIP3 OH2 OT -0.834000 15.9994 0 + 71035 TIP3 15590 TIP3 H1 HT 0.417000 1.00800 0 + 71036 TIP3 15590 TIP3 H2 HT 0.417000 1.00800 0 + 71037 TIP3 15591 TIP3 OH2 OT -0.834000 15.9994 0 + 71038 TIP3 15591 TIP3 H1 HT 0.417000 1.00800 0 + 71039 TIP3 15591 TIP3 H2 HT 0.417000 1.00800 0 + 71040 TIP3 15592 TIP3 OH2 OT -0.834000 15.9994 0 + 71041 TIP3 15592 TIP3 H1 HT 0.417000 1.00800 0 + 71042 TIP3 15592 TIP3 H2 HT 0.417000 1.00800 0 + 71043 TIP3 15593 TIP3 OH2 OT -0.834000 15.9994 0 + 71044 TIP3 15593 TIP3 H1 HT 0.417000 1.00800 0 + 71045 TIP3 15593 TIP3 H2 HT 0.417000 1.00800 0 + 71046 TIP3 15594 TIP3 OH2 OT -0.834000 15.9994 0 + 71047 TIP3 15594 TIP3 H1 HT 0.417000 1.00800 0 + 71048 TIP3 15594 TIP3 H2 HT 0.417000 1.00800 0 + 71049 TIP3 15595 TIP3 OH2 OT -0.834000 15.9994 0 + 71050 TIP3 15595 TIP3 H1 HT 0.417000 1.00800 0 + 71051 TIP3 15595 TIP3 H2 HT 0.417000 1.00800 0 + 71052 TIP3 15596 TIP3 OH2 OT -0.834000 15.9994 0 + 71053 TIP3 15596 TIP3 H1 HT 0.417000 1.00800 0 + 71054 TIP3 15596 TIP3 H2 HT 0.417000 1.00800 0 + 71055 TIP3 15597 TIP3 OH2 OT -0.834000 15.9994 0 + 71056 TIP3 15597 TIP3 H1 HT 0.417000 1.00800 0 + 71057 TIP3 15597 TIP3 H2 HT 0.417000 1.00800 0 + 71058 TIP3 15598 TIP3 OH2 OT -0.834000 15.9994 0 + 71059 TIP3 15598 TIP3 H1 HT 0.417000 1.00800 0 + 71060 TIP3 15598 TIP3 H2 HT 0.417000 1.00800 0 + 71061 TIP3 15599 TIP3 OH2 OT -0.834000 15.9994 0 + 71062 TIP3 15599 TIP3 H1 HT 0.417000 1.00800 0 + 71063 TIP3 15599 TIP3 H2 HT 0.417000 1.00800 0 + 71064 TIP3 15600 TIP3 OH2 OT -0.834000 15.9994 0 + 71065 TIP3 15600 TIP3 H1 HT 0.417000 1.00800 0 + 71066 TIP3 15600 TIP3 H2 HT 0.417000 1.00800 0 + 71067 TIP3 15601 TIP3 OH2 OT -0.834000 15.9994 0 + 71068 TIP3 15601 TIP3 H1 HT 0.417000 1.00800 0 + 71069 TIP3 15601 TIP3 H2 HT 0.417000 1.00800 0 + 71070 TIP3 15602 TIP3 OH2 OT -0.834000 15.9994 0 + 71071 TIP3 15602 TIP3 H1 HT 0.417000 1.00800 0 + 71072 TIP3 15602 TIP3 H2 HT 0.417000 1.00800 0 + 71073 TIP3 15603 TIP3 OH2 OT -0.834000 15.9994 0 + 71074 TIP3 15603 TIP3 H1 HT 0.417000 1.00800 0 + 71075 TIP3 15603 TIP3 H2 HT 0.417000 1.00800 0 + 71076 TIP3 15604 TIP3 OH2 OT -0.834000 15.9994 0 + 71077 TIP3 15604 TIP3 H1 HT 0.417000 1.00800 0 + 71078 TIP3 15604 TIP3 H2 HT 0.417000 1.00800 0 + 71079 TIP3 15605 TIP3 OH2 OT -0.834000 15.9994 0 + 71080 TIP3 15605 TIP3 H1 HT 0.417000 1.00800 0 + 71081 TIP3 15605 TIP3 H2 HT 0.417000 1.00800 0 + 71082 TIP3 15606 TIP3 OH2 OT -0.834000 15.9994 0 + 71083 TIP3 15606 TIP3 H1 HT 0.417000 1.00800 0 + 71084 TIP3 15606 TIP3 H2 HT 0.417000 1.00800 0 + 71085 TIP3 15607 TIP3 OH2 OT -0.834000 15.9994 0 + 71086 TIP3 15607 TIP3 H1 HT 0.417000 1.00800 0 + 71087 TIP3 15607 TIP3 H2 HT 0.417000 1.00800 0 + 71088 TIP3 15608 TIP3 OH2 OT -0.834000 15.9994 0 + 71089 TIP3 15608 TIP3 H1 HT 0.417000 1.00800 0 + 71090 TIP3 15608 TIP3 H2 HT 0.417000 1.00800 0 + 71091 TIP3 15609 TIP3 OH2 OT -0.834000 15.9994 0 + 71092 TIP3 15609 TIP3 H1 HT 0.417000 1.00800 0 + 71093 TIP3 15609 TIP3 H2 HT 0.417000 1.00800 0 + 71094 TIP3 15610 TIP3 OH2 OT -0.834000 15.9994 0 + 71095 TIP3 15610 TIP3 H1 HT 0.417000 1.00800 0 + 71096 TIP3 15610 TIP3 H2 HT 0.417000 1.00800 0 + 71097 TIP3 15611 TIP3 OH2 OT -0.834000 15.9994 0 + 71098 TIP3 15611 TIP3 H1 HT 0.417000 1.00800 0 + 71099 TIP3 15611 TIP3 H2 HT 0.417000 1.00800 0 + 71100 TIP3 15612 TIP3 OH2 OT -0.834000 15.9994 0 + 71101 TIP3 15612 TIP3 H1 HT 0.417000 1.00800 0 + 71102 TIP3 15612 TIP3 H2 HT 0.417000 1.00800 0 + 71103 TIP3 15613 TIP3 OH2 OT -0.834000 15.9994 0 + 71104 TIP3 15613 TIP3 H1 HT 0.417000 1.00800 0 + 71105 TIP3 15613 TIP3 H2 HT 0.417000 1.00800 0 + 71106 TIP3 15614 TIP3 OH2 OT -0.834000 15.9994 0 + 71107 TIP3 15614 TIP3 H1 HT 0.417000 1.00800 0 + 71108 TIP3 15614 TIP3 H2 HT 0.417000 1.00800 0 + 71109 TIP3 15615 TIP3 OH2 OT -0.834000 15.9994 0 + 71110 TIP3 15615 TIP3 H1 HT 0.417000 1.00800 0 + 71111 TIP3 15615 TIP3 H2 HT 0.417000 1.00800 0 + 71112 TIP3 15616 TIP3 OH2 OT -0.834000 15.9994 0 + 71113 TIP3 15616 TIP3 H1 HT 0.417000 1.00800 0 + 71114 TIP3 15616 TIP3 H2 HT 0.417000 1.00800 0 + 71115 TIP3 15617 TIP3 OH2 OT -0.834000 15.9994 0 + 71116 TIP3 15617 TIP3 H1 HT 0.417000 1.00800 0 + 71117 TIP3 15617 TIP3 H2 HT 0.417000 1.00800 0 + 71118 TIP3 15618 TIP3 OH2 OT -0.834000 15.9994 0 + 71119 TIP3 15618 TIP3 H1 HT 0.417000 1.00800 0 + 71120 TIP3 15618 TIP3 H2 HT 0.417000 1.00800 0 + 71121 TIP3 15619 TIP3 OH2 OT -0.834000 15.9994 0 + 71122 TIP3 15619 TIP3 H1 HT 0.417000 1.00800 0 + 71123 TIP3 15619 TIP3 H2 HT 0.417000 1.00800 0 + 71124 TIP3 15620 TIP3 OH2 OT -0.834000 15.9994 0 + 71125 TIP3 15620 TIP3 H1 HT 0.417000 1.00800 0 + 71126 TIP3 15620 TIP3 H2 HT 0.417000 1.00800 0 + 71127 TIP3 15621 TIP3 OH2 OT -0.834000 15.9994 0 + 71128 TIP3 15621 TIP3 H1 HT 0.417000 1.00800 0 + 71129 TIP3 15621 TIP3 H2 HT 0.417000 1.00800 0 + 71130 TIP3 15622 TIP3 OH2 OT -0.834000 15.9994 0 + 71131 TIP3 15622 TIP3 H1 HT 0.417000 1.00800 0 + 71132 TIP3 15622 TIP3 H2 HT 0.417000 1.00800 0 + 71133 TIP3 15623 TIP3 OH2 OT -0.834000 15.9994 0 + 71134 TIP3 15623 TIP3 H1 HT 0.417000 1.00800 0 + 71135 TIP3 15623 TIP3 H2 HT 0.417000 1.00800 0 + 71136 TIP3 15624 TIP3 OH2 OT -0.834000 15.9994 0 + 71137 TIP3 15624 TIP3 H1 HT 0.417000 1.00800 0 + 71138 TIP3 15624 TIP3 H2 HT 0.417000 1.00800 0 + 71139 TIP3 15625 TIP3 OH2 OT -0.834000 15.9994 0 + 71140 TIP3 15625 TIP3 H1 HT 0.417000 1.00800 0 + 71141 TIP3 15625 TIP3 H2 HT 0.417000 1.00800 0 + 71142 TIP3 15626 TIP3 OH2 OT -0.834000 15.9994 0 + 71143 TIP3 15626 TIP3 H1 HT 0.417000 1.00800 0 + 71144 TIP3 15626 TIP3 H2 HT 0.417000 1.00800 0 + 71145 TIP3 15627 TIP3 OH2 OT -0.834000 15.9994 0 + 71146 TIP3 15627 TIP3 H1 HT 0.417000 1.00800 0 + 71147 TIP3 15627 TIP3 H2 HT 0.417000 1.00800 0 + 71148 TIP3 15628 TIP3 OH2 OT -0.834000 15.9994 0 + 71149 TIP3 15628 TIP3 H1 HT 0.417000 1.00800 0 + 71150 TIP3 15628 TIP3 H2 HT 0.417000 1.00800 0 + 71151 TIP3 15629 TIP3 OH2 OT -0.834000 15.9994 0 + 71152 TIP3 15629 TIP3 H1 HT 0.417000 1.00800 0 + 71153 TIP3 15629 TIP3 H2 HT 0.417000 1.00800 0 + 71154 TIP3 15630 TIP3 OH2 OT -0.834000 15.9994 0 + 71155 TIP3 15630 TIP3 H1 HT 0.417000 1.00800 0 + 71156 TIP3 15630 TIP3 H2 HT 0.417000 1.00800 0 + 71157 TIP3 15631 TIP3 OH2 OT -0.834000 15.9994 0 + 71158 TIP3 15631 TIP3 H1 HT 0.417000 1.00800 0 + 71159 TIP3 15631 TIP3 H2 HT 0.417000 1.00800 0 + 71160 TIP3 15632 TIP3 OH2 OT -0.834000 15.9994 0 + 71161 TIP3 15632 TIP3 H1 HT 0.417000 1.00800 0 + 71162 TIP3 15632 TIP3 H2 HT 0.417000 1.00800 0 + 71163 TIP3 15633 TIP3 OH2 OT -0.834000 15.9994 0 + 71164 TIP3 15633 TIP3 H1 HT 0.417000 1.00800 0 + 71165 TIP3 15633 TIP3 H2 HT 0.417000 1.00800 0 + 71166 TIP3 15634 TIP3 OH2 OT -0.834000 15.9994 0 + 71167 TIP3 15634 TIP3 H1 HT 0.417000 1.00800 0 + 71168 TIP3 15634 TIP3 H2 HT 0.417000 1.00800 0 + 71169 TIP3 15635 TIP3 OH2 OT -0.834000 15.9994 0 + 71170 TIP3 15635 TIP3 H1 HT 0.417000 1.00800 0 + 71171 TIP3 15635 TIP3 H2 HT 0.417000 1.00800 0 + 71172 TIP3 15636 TIP3 OH2 OT -0.834000 15.9994 0 + 71173 TIP3 15636 TIP3 H1 HT 0.417000 1.00800 0 + 71174 TIP3 15636 TIP3 H2 HT 0.417000 1.00800 0 + 71175 TIP3 15637 TIP3 OH2 OT -0.834000 15.9994 0 + 71176 TIP3 15637 TIP3 H1 HT 0.417000 1.00800 0 + 71177 TIP3 15637 TIP3 H2 HT 0.417000 1.00800 0 + 71178 TIP3 15638 TIP3 OH2 OT -0.834000 15.9994 0 + 71179 TIP3 15638 TIP3 H1 HT 0.417000 1.00800 0 + 71180 TIP3 15638 TIP3 H2 HT 0.417000 1.00800 0 + 71181 TIP3 15639 TIP3 OH2 OT -0.834000 15.9994 0 + 71182 TIP3 15639 TIP3 H1 HT 0.417000 1.00800 0 + 71183 TIP3 15639 TIP3 H2 HT 0.417000 1.00800 0 + 71184 TIP3 15640 TIP3 OH2 OT -0.834000 15.9994 0 + 71185 TIP3 15640 TIP3 H1 HT 0.417000 1.00800 0 + 71186 TIP3 15640 TIP3 H2 HT 0.417000 1.00800 0 + 71187 TIP3 15641 TIP3 OH2 OT -0.834000 15.9994 0 + 71188 TIP3 15641 TIP3 H1 HT 0.417000 1.00800 0 + 71189 TIP3 15641 TIP3 H2 HT 0.417000 1.00800 0 + 71190 TIP3 15642 TIP3 OH2 OT -0.834000 15.9994 0 + 71191 TIP3 15642 TIP3 H1 HT 0.417000 1.00800 0 + 71192 TIP3 15642 TIP3 H2 HT 0.417000 1.00800 0 + 71193 TIP3 15643 TIP3 OH2 OT -0.834000 15.9994 0 + 71194 TIP3 15643 TIP3 H1 HT 0.417000 1.00800 0 + 71195 TIP3 15643 TIP3 H2 HT 0.417000 1.00800 0 + 71196 TIP3 15644 TIP3 OH2 OT -0.834000 15.9994 0 + 71197 TIP3 15644 TIP3 H1 HT 0.417000 1.00800 0 + 71198 TIP3 15644 TIP3 H2 HT 0.417000 1.00800 0 + 71199 TIP3 15645 TIP3 OH2 OT -0.834000 15.9994 0 + 71200 TIP3 15645 TIP3 H1 HT 0.417000 1.00800 0 + 71201 TIP3 15645 TIP3 H2 HT 0.417000 1.00800 0 + 71202 TIP3 15646 TIP3 OH2 OT -0.834000 15.9994 0 + 71203 TIP3 15646 TIP3 H1 HT 0.417000 1.00800 0 + 71204 TIP3 15646 TIP3 H2 HT 0.417000 1.00800 0 + 71205 TIP3 15647 TIP3 OH2 OT -0.834000 15.9994 0 + 71206 TIP3 15647 TIP3 H1 HT 0.417000 1.00800 0 + 71207 TIP3 15647 TIP3 H2 HT 0.417000 1.00800 0 + 71208 TIP3 15648 TIP3 OH2 OT -0.834000 15.9994 0 + 71209 TIP3 15648 TIP3 H1 HT 0.417000 1.00800 0 + 71210 TIP3 15648 TIP3 H2 HT 0.417000 1.00800 0 + 71211 TIP3 15649 TIP3 OH2 OT -0.834000 15.9994 0 + 71212 TIP3 15649 TIP3 H1 HT 0.417000 1.00800 0 + 71213 TIP3 15649 TIP3 H2 HT 0.417000 1.00800 0 + 71214 TIP3 15650 TIP3 OH2 OT -0.834000 15.9994 0 + 71215 TIP3 15650 TIP3 H1 HT 0.417000 1.00800 0 + 71216 TIP3 15650 TIP3 H2 HT 0.417000 1.00800 0 + 71217 TIP3 15651 TIP3 OH2 OT -0.834000 15.9994 0 + 71218 TIP3 15651 TIP3 H1 HT 0.417000 1.00800 0 + 71219 TIP3 15651 TIP3 H2 HT 0.417000 1.00800 0 + 71220 TIP3 15652 TIP3 OH2 OT -0.834000 15.9994 0 + 71221 TIP3 15652 TIP3 H1 HT 0.417000 1.00800 0 + 71222 TIP3 15652 TIP3 H2 HT 0.417000 1.00800 0 + 71223 TIP3 15653 TIP3 OH2 OT -0.834000 15.9994 0 + 71224 TIP3 15653 TIP3 H1 HT 0.417000 1.00800 0 + 71225 TIP3 15653 TIP3 H2 HT 0.417000 1.00800 0 + 71226 TIP3 15654 TIP3 OH2 OT -0.834000 15.9994 0 + 71227 TIP3 15654 TIP3 H1 HT 0.417000 1.00800 0 + 71228 TIP3 15654 TIP3 H2 HT 0.417000 1.00800 0 + 71229 TIP3 15655 TIP3 OH2 OT -0.834000 15.9994 0 + 71230 TIP3 15655 TIP3 H1 HT 0.417000 1.00800 0 + 71231 TIP3 15655 TIP3 H2 HT 0.417000 1.00800 0 + 71232 TIP3 15656 TIP3 OH2 OT -0.834000 15.9994 0 + 71233 TIP3 15656 TIP3 H1 HT 0.417000 1.00800 0 + 71234 TIP3 15656 TIP3 H2 HT 0.417000 1.00800 0 + 71235 TIP3 15657 TIP3 OH2 OT -0.834000 15.9994 0 + 71236 TIP3 15657 TIP3 H1 HT 0.417000 1.00800 0 + 71237 TIP3 15657 TIP3 H2 HT 0.417000 1.00800 0 + 71238 TIP3 15658 TIP3 OH2 OT -0.834000 15.9994 0 + 71239 TIP3 15658 TIP3 H1 HT 0.417000 1.00800 0 + 71240 TIP3 15658 TIP3 H2 HT 0.417000 1.00800 0 + 71241 TIP3 15659 TIP3 OH2 OT -0.834000 15.9994 0 + 71242 TIP3 15659 TIP3 H1 HT 0.417000 1.00800 0 + 71243 TIP3 15659 TIP3 H2 HT 0.417000 1.00800 0 + 71244 TIP3 15660 TIP3 OH2 OT -0.834000 15.9994 0 + 71245 TIP3 15660 TIP3 H1 HT 0.417000 1.00800 0 + 71246 TIP3 15660 TIP3 H2 HT 0.417000 1.00800 0 + 71247 TIP3 15661 TIP3 OH2 OT -0.834000 15.9994 0 + 71248 TIP3 15661 TIP3 H1 HT 0.417000 1.00800 0 + 71249 TIP3 15661 TIP3 H2 HT 0.417000 1.00800 0 + 71250 TIP3 15662 TIP3 OH2 OT -0.834000 15.9994 0 + 71251 TIP3 15662 TIP3 H1 HT 0.417000 1.00800 0 + 71252 TIP3 15662 TIP3 H2 HT 0.417000 1.00800 0 + 71253 TIP3 15663 TIP3 OH2 OT -0.834000 15.9994 0 + 71254 TIP3 15663 TIP3 H1 HT 0.417000 1.00800 0 + 71255 TIP3 15663 TIP3 H2 HT 0.417000 1.00800 0 + 71256 TIP3 15664 TIP3 OH2 OT -0.834000 15.9994 0 + 71257 TIP3 15664 TIP3 H1 HT 0.417000 1.00800 0 + 71258 TIP3 15664 TIP3 H2 HT 0.417000 1.00800 0 + 71259 TIP3 15665 TIP3 OH2 OT -0.834000 15.9994 0 + 71260 TIP3 15665 TIP3 H1 HT 0.417000 1.00800 0 + 71261 TIP3 15665 TIP3 H2 HT 0.417000 1.00800 0 + 71262 TIP3 15666 TIP3 OH2 OT -0.834000 15.9994 0 + 71263 TIP3 15666 TIP3 H1 HT 0.417000 1.00800 0 + 71264 TIP3 15666 TIP3 H2 HT 0.417000 1.00800 0 + 71265 TIP3 15667 TIP3 OH2 OT -0.834000 15.9994 0 + 71266 TIP3 15667 TIP3 H1 HT 0.417000 1.00800 0 + 71267 TIP3 15667 TIP3 H2 HT 0.417000 1.00800 0 + 71268 TIP3 15668 TIP3 OH2 OT -0.834000 15.9994 0 + 71269 TIP3 15668 TIP3 H1 HT 0.417000 1.00800 0 + 71270 TIP3 15668 TIP3 H2 HT 0.417000 1.00800 0 + 71271 TIP3 15669 TIP3 OH2 OT -0.834000 15.9994 0 + 71272 TIP3 15669 TIP3 H1 HT 0.417000 1.00800 0 + 71273 TIP3 15669 TIP3 H2 HT 0.417000 1.00800 0 + 71274 TIP3 15670 TIP3 OH2 OT -0.834000 15.9994 0 + 71275 TIP3 15670 TIP3 H1 HT 0.417000 1.00800 0 + 71276 TIP3 15670 TIP3 H2 HT 0.417000 1.00800 0 + 71277 TIP3 15671 TIP3 OH2 OT -0.834000 15.9994 0 + 71278 TIP3 15671 TIP3 H1 HT 0.417000 1.00800 0 + 71279 TIP3 15671 TIP3 H2 HT 0.417000 1.00800 0 + 71280 TIP3 15672 TIP3 OH2 OT -0.834000 15.9994 0 + 71281 TIP3 15672 TIP3 H1 HT 0.417000 1.00800 0 + 71282 TIP3 15672 TIP3 H2 HT 0.417000 1.00800 0 + 71283 TIP3 15673 TIP3 OH2 OT -0.834000 15.9994 0 + 71284 TIP3 15673 TIP3 H1 HT 0.417000 1.00800 0 + 71285 TIP3 15673 TIP3 H2 HT 0.417000 1.00800 0 + 71286 TIP3 15674 TIP3 OH2 OT -0.834000 15.9994 0 + 71287 TIP3 15674 TIP3 H1 HT 0.417000 1.00800 0 + 71288 TIP3 15674 TIP3 H2 HT 0.417000 1.00800 0 + 71289 TIP3 15675 TIP3 OH2 OT -0.834000 15.9994 0 + 71290 TIP3 15675 TIP3 H1 HT 0.417000 1.00800 0 + 71291 TIP3 15675 TIP3 H2 HT 0.417000 1.00800 0 + 71292 TIP3 15676 TIP3 OH2 OT -0.834000 15.9994 0 + 71293 TIP3 15676 TIP3 H1 HT 0.417000 1.00800 0 + 71294 TIP3 15676 TIP3 H2 HT 0.417000 1.00800 0 + 71295 TIP3 15677 TIP3 OH2 OT -0.834000 15.9994 0 + 71296 TIP3 15677 TIP3 H1 HT 0.417000 1.00800 0 + 71297 TIP3 15677 TIP3 H2 HT 0.417000 1.00800 0 + 71298 TIP3 15678 TIP3 OH2 OT -0.834000 15.9994 0 + 71299 TIP3 15678 TIP3 H1 HT 0.417000 1.00800 0 + 71300 TIP3 15678 TIP3 H2 HT 0.417000 1.00800 0 + 71301 TIP3 15679 TIP3 OH2 OT -0.834000 15.9994 0 + 71302 TIP3 15679 TIP3 H1 HT 0.417000 1.00800 0 + 71303 TIP3 15679 TIP3 H2 HT 0.417000 1.00800 0 + 71304 TIP3 15680 TIP3 OH2 OT -0.834000 15.9994 0 + 71305 TIP3 15680 TIP3 H1 HT 0.417000 1.00800 0 + 71306 TIP3 15680 TIP3 H2 HT 0.417000 1.00800 0 + 71307 TIP3 15681 TIP3 OH2 OT -0.834000 15.9994 0 + 71308 TIP3 15681 TIP3 H1 HT 0.417000 1.00800 0 + 71309 TIP3 15681 TIP3 H2 HT 0.417000 1.00800 0 + 71310 TIP3 15682 TIP3 OH2 OT -0.834000 15.9994 0 + 71311 TIP3 15682 TIP3 H1 HT 0.417000 1.00800 0 + 71312 TIP3 15682 TIP3 H2 HT 0.417000 1.00800 0 + 71313 TIP3 15683 TIP3 OH2 OT -0.834000 15.9994 0 + 71314 TIP3 15683 TIP3 H1 HT 0.417000 1.00800 0 + 71315 TIP3 15683 TIP3 H2 HT 0.417000 1.00800 0 + 71316 TIP3 15684 TIP3 OH2 OT -0.834000 15.9994 0 + 71317 TIP3 15684 TIP3 H1 HT 0.417000 1.00800 0 + 71318 TIP3 15684 TIP3 H2 HT 0.417000 1.00800 0 + 71319 TIP3 15685 TIP3 OH2 OT -0.834000 15.9994 0 + 71320 TIP3 15685 TIP3 H1 HT 0.417000 1.00800 0 + 71321 TIP3 15685 TIP3 H2 HT 0.417000 1.00800 0 + 71322 TIP3 15686 TIP3 OH2 OT -0.834000 15.9994 0 + 71323 TIP3 15686 TIP3 H1 HT 0.417000 1.00800 0 + 71324 TIP3 15686 TIP3 H2 HT 0.417000 1.00800 0 + 71325 TIP3 15687 TIP3 OH2 OT -0.834000 15.9994 0 + 71326 TIP3 15687 TIP3 H1 HT 0.417000 1.00800 0 + 71327 TIP3 15687 TIP3 H2 HT 0.417000 1.00800 0 + 71328 TIP3 15688 TIP3 OH2 OT -0.834000 15.9994 0 + 71329 TIP3 15688 TIP3 H1 HT 0.417000 1.00800 0 + 71330 TIP3 15688 TIP3 H2 HT 0.417000 1.00800 0 + 71331 TIP3 15689 TIP3 OH2 OT -0.834000 15.9994 0 + 71332 TIP3 15689 TIP3 H1 HT 0.417000 1.00800 0 + 71333 TIP3 15689 TIP3 H2 HT 0.417000 1.00800 0 + 71334 TIP3 15690 TIP3 OH2 OT -0.834000 15.9994 0 + 71335 TIP3 15690 TIP3 H1 HT 0.417000 1.00800 0 + 71336 TIP3 15690 TIP3 H2 HT 0.417000 1.00800 0 + 71337 TIP3 15691 TIP3 OH2 OT -0.834000 15.9994 0 + 71338 TIP3 15691 TIP3 H1 HT 0.417000 1.00800 0 + 71339 TIP3 15691 TIP3 H2 HT 0.417000 1.00800 0 + 71340 TIP3 15692 TIP3 OH2 OT -0.834000 15.9994 0 + 71341 TIP3 15692 TIP3 H1 HT 0.417000 1.00800 0 + 71342 TIP3 15692 TIP3 H2 HT 0.417000 1.00800 0 + 71343 TIP3 15693 TIP3 OH2 OT -0.834000 15.9994 0 + 71344 TIP3 15693 TIP3 H1 HT 0.417000 1.00800 0 + 71345 TIP3 15693 TIP3 H2 HT 0.417000 1.00800 0 + 71346 TIP3 15694 TIP3 OH2 OT -0.834000 15.9994 0 + 71347 TIP3 15694 TIP3 H1 HT 0.417000 1.00800 0 + 71348 TIP3 15694 TIP3 H2 HT 0.417000 1.00800 0 + 71349 TIP3 15695 TIP3 OH2 OT -0.834000 15.9994 0 + 71350 TIP3 15695 TIP3 H1 HT 0.417000 1.00800 0 + 71351 TIP3 15695 TIP3 H2 HT 0.417000 1.00800 0 + 71352 TIP3 15696 TIP3 OH2 OT -0.834000 15.9994 0 + 71353 TIP3 15696 TIP3 H1 HT 0.417000 1.00800 0 + 71354 TIP3 15696 TIP3 H2 HT 0.417000 1.00800 0 + 71355 TIP3 15697 TIP3 OH2 OT -0.834000 15.9994 0 + 71356 TIP3 15697 TIP3 H1 HT 0.417000 1.00800 0 + 71357 TIP3 15697 TIP3 H2 HT 0.417000 1.00800 0 + 71358 TIP3 15698 TIP3 OH2 OT -0.834000 15.9994 0 + 71359 TIP3 15698 TIP3 H1 HT 0.417000 1.00800 0 + 71360 TIP3 15698 TIP3 H2 HT 0.417000 1.00800 0 + 71361 TIP3 15699 TIP3 OH2 OT -0.834000 15.9994 0 + 71362 TIP3 15699 TIP3 H1 HT 0.417000 1.00800 0 + 71363 TIP3 15699 TIP3 H2 HT 0.417000 1.00800 0 + 71364 TIP3 15700 TIP3 OH2 OT -0.834000 15.9994 0 + 71365 TIP3 15700 TIP3 H1 HT 0.417000 1.00800 0 + 71366 TIP3 15700 TIP3 H2 HT 0.417000 1.00800 0 + 71367 TIP3 15701 TIP3 OH2 OT -0.834000 15.9994 0 + 71368 TIP3 15701 TIP3 H1 HT 0.417000 1.00800 0 + 71369 TIP3 15701 TIP3 H2 HT 0.417000 1.00800 0 + 71370 TIP3 15702 TIP3 OH2 OT -0.834000 15.9994 0 + 71371 TIP3 15702 TIP3 H1 HT 0.417000 1.00800 0 + 71372 TIP3 15702 TIP3 H2 HT 0.417000 1.00800 0 + 71373 TIP3 15703 TIP3 OH2 OT -0.834000 15.9994 0 + 71374 TIP3 15703 TIP3 H1 HT 0.417000 1.00800 0 + 71375 TIP3 15703 TIP3 H2 HT 0.417000 1.00800 0 + 71376 TIP3 15704 TIP3 OH2 OT -0.834000 15.9994 0 + 71377 TIP3 15704 TIP3 H1 HT 0.417000 1.00800 0 + 71378 TIP3 15704 TIP3 H2 HT 0.417000 1.00800 0 + 71379 TIP3 15705 TIP3 OH2 OT -0.834000 15.9994 0 + 71380 TIP3 15705 TIP3 H1 HT 0.417000 1.00800 0 + 71381 TIP3 15705 TIP3 H2 HT 0.417000 1.00800 0 + 71382 TIP3 15706 TIP3 OH2 OT -0.834000 15.9994 0 + 71383 TIP3 15706 TIP3 H1 HT 0.417000 1.00800 0 + 71384 TIP3 15706 TIP3 H2 HT 0.417000 1.00800 0 + 71385 TIP3 15707 TIP3 OH2 OT -0.834000 15.9994 0 + 71386 TIP3 15707 TIP3 H1 HT 0.417000 1.00800 0 + 71387 TIP3 15707 TIP3 H2 HT 0.417000 1.00800 0 + 71388 TIP3 15708 TIP3 OH2 OT -0.834000 15.9994 0 + 71389 TIP3 15708 TIP3 H1 HT 0.417000 1.00800 0 + 71390 TIP3 15708 TIP3 H2 HT 0.417000 1.00800 0 + 71391 TIP3 15709 TIP3 OH2 OT -0.834000 15.9994 0 + 71392 TIP3 15709 TIP3 H1 HT 0.417000 1.00800 0 + 71393 TIP3 15709 TIP3 H2 HT 0.417000 1.00800 0 + 71394 TIP3 15710 TIP3 OH2 OT -0.834000 15.9994 0 + 71395 TIP3 15710 TIP3 H1 HT 0.417000 1.00800 0 + 71396 TIP3 15710 TIP3 H2 HT 0.417000 1.00800 0 + 71397 TIP3 15711 TIP3 OH2 OT -0.834000 15.9994 0 + 71398 TIP3 15711 TIP3 H1 HT 0.417000 1.00800 0 + 71399 TIP3 15711 TIP3 H2 HT 0.417000 1.00800 0 + 71400 TIP3 15712 TIP3 OH2 OT -0.834000 15.9994 0 + 71401 TIP3 15712 TIP3 H1 HT 0.417000 1.00800 0 + 71402 TIP3 15712 TIP3 H2 HT 0.417000 1.00800 0 + 71403 TIP3 15713 TIP3 OH2 OT -0.834000 15.9994 0 + 71404 TIP3 15713 TIP3 H1 HT 0.417000 1.00800 0 + 71405 TIP3 15713 TIP3 H2 HT 0.417000 1.00800 0 + 71406 TIP3 15714 TIP3 OH2 OT -0.834000 15.9994 0 + 71407 TIP3 15714 TIP3 H1 HT 0.417000 1.00800 0 + 71408 TIP3 15714 TIP3 H2 HT 0.417000 1.00800 0 + 71409 TIP3 15715 TIP3 OH2 OT -0.834000 15.9994 0 + 71410 TIP3 15715 TIP3 H1 HT 0.417000 1.00800 0 + 71411 TIP3 15715 TIP3 H2 HT 0.417000 1.00800 0 + 71412 TIP3 15716 TIP3 OH2 OT -0.834000 15.9994 0 + 71413 TIP3 15716 TIP3 H1 HT 0.417000 1.00800 0 + 71414 TIP3 15716 TIP3 H2 HT 0.417000 1.00800 0 + 71415 TIP3 15717 TIP3 OH2 OT -0.834000 15.9994 0 + 71416 TIP3 15717 TIP3 H1 HT 0.417000 1.00800 0 + 71417 TIP3 15717 TIP3 H2 HT 0.417000 1.00800 0 + 71418 TIP3 15718 TIP3 OH2 OT -0.834000 15.9994 0 + 71419 TIP3 15718 TIP3 H1 HT 0.417000 1.00800 0 + 71420 TIP3 15718 TIP3 H2 HT 0.417000 1.00800 0 + 71421 TIP3 15719 TIP3 OH2 OT -0.834000 15.9994 0 + 71422 TIP3 15719 TIP3 H1 HT 0.417000 1.00800 0 + 71423 TIP3 15719 TIP3 H2 HT 0.417000 1.00800 0 + 71424 TIP3 15720 TIP3 OH2 OT -0.834000 15.9994 0 + 71425 TIP3 15720 TIP3 H1 HT 0.417000 1.00800 0 + 71426 TIP3 15720 TIP3 H2 HT 0.417000 1.00800 0 + 71427 TIP3 15721 TIP3 OH2 OT -0.834000 15.9994 0 + 71428 TIP3 15721 TIP3 H1 HT 0.417000 1.00800 0 + 71429 TIP3 15721 TIP3 H2 HT 0.417000 1.00800 0 + 71430 TIP3 15722 TIP3 OH2 OT -0.834000 15.9994 0 + 71431 TIP3 15722 TIP3 H1 HT 0.417000 1.00800 0 + 71432 TIP3 15722 TIP3 H2 HT 0.417000 1.00800 0 + 71433 TIP3 15723 TIP3 OH2 OT -0.834000 15.9994 0 + 71434 TIP3 15723 TIP3 H1 HT 0.417000 1.00800 0 + 71435 TIP3 15723 TIP3 H2 HT 0.417000 1.00800 0 + 71436 TIP3 15724 TIP3 OH2 OT -0.834000 15.9994 0 + 71437 TIP3 15724 TIP3 H1 HT 0.417000 1.00800 0 + 71438 TIP3 15724 TIP3 H2 HT 0.417000 1.00800 0 + 71439 TIP3 15725 TIP3 OH2 OT -0.834000 15.9994 0 + 71440 TIP3 15725 TIP3 H1 HT 0.417000 1.00800 0 + 71441 TIP3 15725 TIP3 H2 HT 0.417000 1.00800 0 + 71442 TIP3 15726 TIP3 OH2 OT -0.834000 15.9994 0 + 71443 TIP3 15726 TIP3 H1 HT 0.417000 1.00800 0 + 71444 TIP3 15726 TIP3 H2 HT 0.417000 1.00800 0 + 71445 TIP3 15727 TIP3 OH2 OT -0.834000 15.9994 0 + 71446 TIP3 15727 TIP3 H1 HT 0.417000 1.00800 0 + 71447 TIP3 15727 TIP3 H2 HT 0.417000 1.00800 0 + 71448 TIP3 15728 TIP3 OH2 OT -0.834000 15.9994 0 + 71449 TIP3 15728 TIP3 H1 HT 0.417000 1.00800 0 + 71450 TIP3 15728 TIP3 H2 HT 0.417000 1.00800 0 + 71451 TIP3 15729 TIP3 OH2 OT -0.834000 15.9994 0 + 71452 TIP3 15729 TIP3 H1 HT 0.417000 1.00800 0 + 71453 TIP3 15729 TIP3 H2 HT 0.417000 1.00800 0 + 71454 TIP3 15730 TIP3 OH2 OT -0.834000 15.9994 0 + 71455 TIP3 15730 TIP3 H1 HT 0.417000 1.00800 0 + 71456 TIP3 15730 TIP3 H2 HT 0.417000 1.00800 0 + 71457 TIP3 15731 TIP3 OH2 OT -0.834000 15.9994 0 + 71458 TIP3 15731 TIP3 H1 HT 0.417000 1.00800 0 + 71459 TIP3 15731 TIP3 H2 HT 0.417000 1.00800 0 + 71460 TIP3 15732 TIP3 OH2 OT -0.834000 15.9994 0 + 71461 TIP3 15732 TIP3 H1 HT 0.417000 1.00800 0 + 71462 TIP3 15732 TIP3 H2 HT 0.417000 1.00800 0 + 71463 TIP3 15733 TIP3 OH2 OT -0.834000 15.9994 0 + 71464 TIP3 15733 TIP3 H1 HT 0.417000 1.00800 0 + 71465 TIP3 15733 TIP3 H2 HT 0.417000 1.00800 0 + 71466 TIP3 15734 TIP3 OH2 OT -0.834000 15.9994 0 + 71467 TIP3 15734 TIP3 H1 HT 0.417000 1.00800 0 + 71468 TIP3 15734 TIP3 H2 HT 0.417000 1.00800 0 + 71469 TIP3 15735 TIP3 OH2 OT -0.834000 15.9994 0 + 71470 TIP3 15735 TIP3 H1 HT 0.417000 1.00800 0 + 71471 TIP3 15735 TIP3 H2 HT 0.417000 1.00800 0 + 71472 TIP3 15736 TIP3 OH2 OT -0.834000 15.9994 0 + 71473 TIP3 15736 TIP3 H1 HT 0.417000 1.00800 0 + 71474 TIP3 15736 TIP3 H2 HT 0.417000 1.00800 0 + 71475 TIP3 15737 TIP3 OH2 OT -0.834000 15.9994 0 + 71476 TIP3 15737 TIP3 H1 HT 0.417000 1.00800 0 + 71477 TIP3 15737 TIP3 H2 HT 0.417000 1.00800 0 + 71478 TIP3 15738 TIP3 OH2 OT -0.834000 15.9994 0 + 71479 TIP3 15738 TIP3 H1 HT 0.417000 1.00800 0 + 71480 TIP3 15738 TIP3 H2 HT 0.417000 1.00800 0 + 71481 TIP3 15739 TIP3 OH2 OT -0.834000 15.9994 0 + 71482 TIP3 15739 TIP3 H1 HT 0.417000 1.00800 0 + 71483 TIP3 15739 TIP3 H2 HT 0.417000 1.00800 0 + 71484 TIP3 15740 TIP3 OH2 OT -0.834000 15.9994 0 + 71485 TIP3 15740 TIP3 H1 HT 0.417000 1.00800 0 + 71486 TIP3 15740 TIP3 H2 HT 0.417000 1.00800 0 + 71487 TIP3 15741 TIP3 OH2 OT -0.834000 15.9994 0 + 71488 TIP3 15741 TIP3 H1 HT 0.417000 1.00800 0 + 71489 TIP3 15741 TIP3 H2 HT 0.417000 1.00800 0 + 71490 TIP3 15742 TIP3 OH2 OT -0.834000 15.9994 0 + 71491 TIP3 15742 TIP3 H1 HT 0.417000 1.00800 0 + 71492 TIP3 15742 TIP3 H2 HT 0.417000 1.00800 0 + 71493 TIP3 15743 TIP3 OH2 OT -0.834000 15.9994 0 + 71494 TIP3 15743 TIP3 H1 HT 0.417000 1.00800 0 + 71495 TIP3 15743 TIP3 H2 HT 0.417000 1.00800 0 + 71496 TIP3 15744 TIP3 OH2 OT -0.834000 15.9994 0 + 71497 TIP3 15744 TIP3 H1 HT 0.417000 1.00800 0 + 71498 TIP3 15744 TIP3 H2 HT 0.417000 1.00800 0 + 71499 TIP3 15745 TIP3 OH2 OT -0.834000 15.9994 0 + 71500 TIP3 15745 TIP3 H1 HT 0.417000 1.00800 0 + 71501 TIP3 15745 TIP3 H2 HT 0.417000 1.00800 0 + 71502 TIP3 15746 TIP3 OH2 OT -0.834000 15.9994 0 + 71503 TIP3 15746 TIP3 H1 HT 0.417000 1.00800 0 + 71504 TIP3 15746 TIP3 H2 HT 0.417000 1.00800 0 + 71505 TIP3 15747 TIP3 OH2 OT -0.834000 15.9994 0 + 71506 TIP3 15747 TIP3 H1 HT 0.417000 1.00800 0 + 71507 TIP3 15747 TIP3 H2 HT 0.417000 1.00800 0 + 71508 TIP3 15748 TIP3 OH2 OT -0.834000 15.9994 0 + 71509 TIP3 15748 TIP3 H1 HT 0.417000 1.00800 0 + 71510 TIP3 15748 TIP3 H2 HT 0.417000 1.00800 0 + 71511 TIP3 15749 TIP3 OH2 OT -0.834000 15.9994 0 + 71512 TIP3 15749 TIP3 H1 HT 0.417000 1.00800 0 + 71513 TIP3 15749 TIP3 H2 HT 0.417000 1.00800 0 + 71514 TIP3 15750 TIP3 OH2 OT -0.834000 15.9994 0 + 71515 TIP3 15750 TIP3 H1 HT 0.417000 1.00800 0 + 71516 TIP3 15750 TIP3 H2 HT 0.417000 1.00800 0 + 71517 TIP3 15751 TIP3 OH2 OT -0.834000 15.9994 0 + 71518 TIP3 15751 TIP3 H1 HT 0.417000 1.00800 0 + 71519 TIP3 15751 TIP3 H2 HT 0.417000 1.00800 0 + 71520 TIP3 15752 TIP3 OH2 OT -0.834000 15.9994 0 + 71521 TIP3 15752 TIP3 H1 HT 0.417000 1.00800 0 + 71522 TIP3 15752 TIP3 H2 HT 0.417000 1.00800 0 + 71523 TIP3 15753 TIP3 OH2 OT -0.834000 15.9994 0 + 71524 TIP3 15753 TIP3 H1 HT 0.417000 1.00800 0 + 71525 TIP3 15753 TIP3 H2 HT 0.417000 1.00800 0 + 71526 TIP3 15754 TIP3 OH2 OT -0.834000 15.9994 0 + 71527 TIP3 15754 TIP3 H1 HT 0.417000 1.00800 0 + 71528 TIP3 15754 TIP3 H2 HT 0.417000 1.00800 0 + 71529 TIP3 15755 TIP3 OH2 OT -0.834000 15.9994 0 + 71530 TIP3 15755 TIP3 H1 HT 0.417000 1.00800 0 + 71531 TIP3 15755 TIP3 H2 HT 0.417000 1.00800 0 + 71532 TIP3 15756 TIP3 OH2 OT -0.834000 15.9994 0 + 71533 TIP3 15756 TIP3 H1 HT 0.417000 1.00800 0 + 71534 TIP3 15756 TIP3 H2 HT 0.417000 1.00800 0 + 71535 TIP3 15757 TIP3 OH2 OT -0.834000 15.9994 0 + 71536 TIP3 15757 TIP3 H1 HT 0.417000 1.00800 0 + 71537 TIP3 15757 TIP3 H2 HT 0.417000 1.00800 0 + 71538 TIP3 15758 TIP3 OH2 OT -0.834000 15.9994 0 + 71539 TIP3 15758 TIP3 H1 HT 0.417000 1.00800 0 + 71540 TIP3 15758 TIP3 H2 HT 0.417000 1.00800 0 + 71541 TIP3 15759 TIP3 OH2 OT -0.834000 15.9994 0 + 71542 TIP3 15759 TIP3 H1 HT 0.417000 1.00800 0 + 71543 TIP3 15759 TIP3 H2 HT 0.417000 1.00800 0 + 71544 TIP3 15760 TIP3 OH2 OT -0.834000 15.9994 0 + 71545 TIP3 15760 TIP3 H1 HT 0.417000 1.00800 0 + 71546 TIP3 15760 TIP3 H2 HT 0.417000 1.00800 0 + 71547 TIP3 15761 TIP3 OH2 OT -0.834000 15.9994 0 + 71548 TIP3 15761 TIP3 H1 HT 0.417000 1.00800 0 + 71549 TIP3 15761 TIP3 H2 HT 0.417000 1.00800 0 + 71550 TIP3 15762 TIP3 OH2 OT -0.834000 15.9994 0 + 71551 TIP3 15762 TIP3 H1 HT 0.417000 1.00800 0 + 71552 TIP3 15762 TIP3 H2 HT 0.417000 1.00800 0 + 71553 TIP3 15763 TIP3 OH2 OT -0.834000 15.9994 0 + 71554 TIP3 15763 TIP3 H1 HT 0.417000 1.00800 0 + 71555 TIP3 15763 TIP3 H2 HT 0.417000 1.00800 0 + 71556 TIP3 15764 TIP3 OH2 OT -0.834000 15.9994 0 + 71557 TIP3 15764 TIP3 H1 HT 0.417000 1.00800 0 + 71558 TIP3 15764 TIP3 H2 HT 0.417000 1.00800 0 + 71559 TIP3 15765 TIP3 OH2 OT -0.834000 15.9994 0 + 71560 TIP3 15765 TIP3 H1 HT 0.417000 1.00800 0 + 71561 TIP3 15765 TIP3 H2 HT 0.417000 1.00800 0 + 71562 TIP3 15766 TIP3 OH2 OT -0.834000 15.9994 0 + 71563 TIP3 15766 TIP3 H1 HT 0.417000 1.00800 0 + 71564 TIP3 15766 TIP3 H2 HT 0.417000 1.00800 0 + 71565 TIP3 15767 TIP3 OH2 OT -0.834000 15.9994 0 + 71566 TIP3 15767 TIP3 H1 HT 0.417000 1.00800 0 + 71567 TIP3 15767 TIP3 H2 HT 0.417000 1.00800 0 + 71568 TIP3 15768 TIP3 OH2 OT -0.834000 15.9994 0 + 71569 TIP3 15768 TIP3 H1 HT 0.417000 1.00800 0 + 71570 TIP3 15768 TIP3 H2 HT 0.417000 1.00800 0 + 71571 TIP3 15769 TIP3 OH2 OT -0.834000 15.9994 0 + 71572 TIP3 15769 TIP3 H1 HT 0.417000 1.00800 0 + 71573 TIP3 15769 TIP3 H2 HT 0.417000 1.00800 0 + 71574 TIP3 15770 TIP3 OH2 OT -0.834000 15.9994 0 + 71575 TIP3 15770 TIP3 H1 HT 0.417000 1.00800 0 + 71576 TIP3 15770 TIP3 H2 HT 0.417000 1.00800 0 + 71577 TIP3 15771 TIP3 OH2 OT -0.834000 15.9994 0 + 71578 TIP3 15771 TIP3 H1 HT 0.417000 1.00800 0 + 71579 TIP3 15771 TIP3 H2 HT 0.417000 1.00800 0 + 71580 TIP3 15772 TIP3 OH2 OT -0.834000 15.9994 0 + 71581 TIP3 15772 TIP3 H1 HT 0.417000 1.00800 0 + 71582 TIP3 15772 TIP3 H2 HT 0.417000 1.00800 0 + 71583 TIP3 15773 TIP3 OH2 OT -0.834000 15.9994 0 + 71584 TIP3 15773 TIP3 H1 HT 0.417000 1.00800 0 + 71585 TIP3 15773 TIP3 H2 HT 0.417000 1.00800 0 + 71586 TIP3 15774 TIP3 OH2 OT -0.834000 15.9994 0 + 71587 TIP3 15774 TIP3 H1 HT 0.417000 1.00800 0 + 71588 TIP3 15774 TIP3 H2 HT 0.417000 1.00800 0 + 71589 TIP3 15775 TIP3 OH2 OT -0.834000 15.9994 0 + 71590 TIP3 15775 TIP3 H1 HT 0.417000 1.00800 0 + 71591 TIP3 15775 TIP3 H2 HT 0.417000 1.00800 0 + 71592 TIP3 15776 TIP3 OH2 OT -0.834000 15.9994 0 + 71593 TIP3 15776 TIP3 H1 HT 0.417000 1.00800 0 + 71594 TIP3 15776 TIP3 H2 HT 0.417000 1.00800 0 + 71595 TIP3 15777 TIP3 OH2 OT -0.834000 15.9994 0 + 71596 TIP3 15777 TIP3 H1 HT 0.417000 1.00800 0 + 71597 TIP3 15777 TIP3 H2 HT 0.417000 1.00800 0 + 71598 TIP3 15778 TIP3 OH2 OT -0.834000 15.9994 0 + 71599 TIP3 15778 TIP3 H1 HT 0.417000 1.00800 0 + 71600 TIP3 15778 TIP3 H2 HT 0.417000 1.00800 0 + 71601 TIP3 15779 TIP3 OH2 OT -0.834000 15.9994 0 + 71602 TIP3 15779 TIP3 H1 HT 0.417000 1.00800 0 + 71603 TIP3 15779 TIP3 H2 HT 0.417000 1.00800 0 + 71604 TIP3 15780 TIP3 OH2 OT -0.834000 15.9994 0 + 71605 TIP3 15780 TIP3 H1 HT 0.417000 1.00800 0 + 71606 TIP3 15780 TIP3 H2 HT 0.417000 1.00800 0 + 71607 TIP3 15781 TIP3 OH2 OT -0.834000 15.9994 0 + 71608 TIP3 15781 TIP3 H1 HT 0.417000 1.00800 0 + 71609 TIP3 15781 TIP3 H2 HT 0.417000 1.00800 0 + 71610 TIP3 15782 TIP3 OH2 OT -0.834000 15.9994 0 + 71611 TIP3 15782 TIP3 H1 HT 0.417000 1.00800 0 + 71612 TIP3 15782 TIP3 H2 HT 0.417000 1.00800 0 + 71613 TIP3 15783 TIP3 OH2 OT -0.834000 15.9994 0 + 71614 TIP3 15783 TIP3 H1 HT 0.417000 1.00800 0 + 71615 TIP3 15783 TIP3 H2 HT 0.417000 1.00800 0 + 71616 TIP3 15784 TIP3 OH2 OT -0.834000 15.9994 0 + 71617 TIP3 15784 TIP3 H1 HT 0.417000 1.00800 0 + 71618 TIP3 15784 TIP3 H2 HT 0.417000 1.00800 0 + 71619 TIP3 15785 TIP3 OH2 OT -0.834000 15.9994 0 + 71620 TIP3 15785 TIP3 H1 HT 0.417000 1.00800 0 + 71621 TIP3 15785 TIP3 H2 HT 0.417000 1.00800 0 + 71622 TIP3 15786 TIP3 OH2 OT -0.834000 15.9994 0 + 71623 TIP3 15786 TIP3 H1 HT 0.417000 1.00800 0 + 71624 TIP3 15786 TIP3 H2 HT 0.417000 1.00800 0 + 71625 TIP3 15787 TIP3 OH2 OT -0.834000 15.9994 0 + 71626 TIP3 15787 TIP3 H1 HT 0.417000 1.00800 0 + 71627 TIP3 15787 TIP3 H2 HT 0.417000 1.00800 0 + 71628 TIP3 15788 TIP3 OH2 OT -0.834000 15.9994 0 + 71629 TIP3 15788 TIP3 H1 HT 0.417000 1.00800 0 + 71630 TIP3 15788 TIP3 H2 HT 0.417000 1.00800 0 + 71631 TIP3 15789 TIP3 OH2 OT -0.834000 15.9994 0 + 71632 TIP3 15789 TIP3 H1 HT 0.417000 1.00800 0 + 71633 TIP3 15789 TIP3 H2 HT 0.417000 1.00800 0 + 71634 TIP3 15790 TIP3 OH2 OT -0.834000 15.9994 0 + 71635 TIP3 15790 TIP3 H1 HT 0.417000 1.00800 0 + 71636 TIP3 15790 TIP3 H2 HT 0.417000 1.00800 0 + 71637 TIP3 15791 TIP3 OH2 OT -0.834000 15.9994 0 + 71638 TIP3 15791 TIP3 H1 HT 0.417000 1.00800 0 + 71639 TIP3 15791 TIP3 H2 HT 0.417000 1.00800 0 + 71640 TIP3 15792 TIP3 OH2 OT -0.834000 15.9994 0 + 71641 TIP3 15792 TIP3 H1 HT 0.417000 1.00800 0 + 71642 TIP3 15792 TIP3 H2 HT 0.417000 1.00800 0 + 71643 TIP3 15793 TIP3 OH2 OT -0.834000 15.9994 0 + 71644 TIP3 15793 TIP3 H1 HT 0.417000 1.00800 0 + 71645 TIP3 15793 TIP3 H2 HT 0.417000 1.00800 0 + 71646 TIP3 15794 TIP3 OH2 OT -0.834000 15.9994 0 + 71647 TIP3 15794 TIP3 H1 HT 0.417000 1.00800 0 + 71648 TIP3 15794 TIP3 H2 HT 0.417000 1.00800 0 + 71649 TIP3 15795 TIP3 OH2 OT -0.834000 15.9994 0 + 71650 TIP3 15795 TIP3 H1 HT 0.417000 1.00800 0 + 71651 TIP3 15795 TIP3 H2 HT 0.417000 1.00800 0 + 71652 TIP3 15796 TIP3 OH2 OT -0.834000 15.9994 0 + 71653 TIP3 15796 TIP3 H1 HT 0.417000 1.00800 0 + 71654 TIP3 15796 TIP3 H2 HT 0.417000 1.00800 0 + 71655 TIP3 15797 TIP3 OH2 OT -0.834000 15.9994 0 + 71656 TIP3 15797 TIP3 H1 HT 0.417000 1.00800 0 + 71657 TIP3 15797 TIP3 H2 HT 0.417000 1.00800 0 + 71658 TIP3 15798 TIP3 OH2 OT -0.834000 15.9994 0 + 71659 TIP3 15798 TIP3 H1 HT 0.417000 1.00800 0 + 71660 TIP3 15798 TIP3 H2 HT 0.417000 1.00800 0 + 71661 TIP3 15799 TIP3 OH2 OT -0.834000 15.9994 0 + 71662 TIP3 15799 TIP3 H1 HT 0.417000 1.00800 0 + 71663 TIP3 15799 TIP3 H2 HT 0.417000 1.00800 0 + 71664 TIP3 15800 TIP3 OH2 OT -0.834000 15.9994 0 + 71665 TIP3 15800 TIP3 H1 HT 0.417000 1.00800 0 + 71666 TIP3 15800 TIP3 H2 HT 0.417000 1.00800 0 + 71667 TIP3 15801 TIP3 OH2 OT -0.834000 15.9994 0 + 71668 TIP3 15801 TIP3 H1 HT 0.417000 1.00800 0 + 71669 TIP3 15801 TIP3 H2 HT 0.417000 1.00800 0 + 71670 TIP3 15802 TIP3 OH2 OT -0.834000 15.9994 0 + 71671 TIP3 15802 TIP3 H1 HT 0.417000 1.00800 0 + 71672 TIP3 15802 TIP3 H2 HT 0.417000 1.00800 0 + 71673 TIP3 15803 TIP3 OH2 OT -0.834000 15.9994 0 + 71674 TIP3 15803 TIP3 H1 HT 0.417000 1.00800 0 + 71675 TIP3 15803 TIP3 H2 HT 0.417000 1.00800 0 + 71676 TIP3 15804 TIP3 OH2 OT -0.834000 15.9994 0 + 71677 TIP3 15804 TIP3 H1 HT 0.417000 1.00800 0 + 71678 TIP3 15804 TIP3 H2 HT 0.417000 1.00800 0 + 71679 TIP3 15805 TIP3 OH2 OT -0.834000 15.9994 0 + 71680 TIP3 15805 TIP3 H1 HT 0.417000 1.00800 0 + 71681 TIP3 15805 TIP3 H2 HT 0.417000 1.00800 0 + 71682 TIP3 15806 TIP3 OH2 OT -0.834000 15.9994 0 + 71683 TIP3 15806 TIP3 H1 HT 0.417000 1.00800 0 + 71684 TIP3 15806 TIP3 H2 HT 0.417000 1.00800 0 + 71685 TIP3 15807 TIP3 OH2 OT -0.834000 15.9994 0 + 71686 TIP3 15807 TIP3 H1 HT 0.417000 1.00800 0 + 71687 TIP3 15807 TIP3 H2 HT 0.417000 1.00800 0 + 71688 TIP3 15808 TIP3 OH2 OT -0.834000 15.9994 0 + 71689 TIP3 15808 TIP3 H1 HT 0.417000 1.00800 0 + 71690 TIP3 15808 TIP3 H2 HT 0.417000 1.00800 0 + 71691 TIP3 15809 TIP3 OH2 OT -0.834000 15.9994 0 + 71692 TIP3 15809 TIP3 H1 HT 0.417000 1.00800 0 + 71693 TIP3 15809 TIP3 H2 HT 0.417000 1.00800 0 + 71694 TIP3 15810 TIP3 OH2 OT -0.834000 15.9994 0 + 71695 TIP3 15810 TIP3 H1 HT 0.417000 1.00800 0 + 71696 TIP3 15810 TIP3 H2 HT 0.417000 1.00800 0 + 71697 TIP3 15811 TIP3 OH2 OT -0.834000 15.9994 0 + 71698 TIP3 15811 TIP3 H1 HT 0.417000 1.00800 0 + 71699 TIP3 15811 TIP3 H2 HT 0.417000 1.00800 0 + 71700 TIP3 15812 TIP3 OH2 OT -0.834000 15.9994 0 + 71701 TIP3 15812 TIP3 H1 HT 0.417000 1.00800 0 + 71702 TIP3 15812 TIP3 H2 HT 0.417000 1.00800 0 + 71703 TIP3 15813 TIP3 OH2 OT -0.834000 15.9994 0 + 71704 TIP3 15813 TIP3 H1 HT 0.417000 1.00800 0 + 71705 TIP3 15813 TIP3 H2 HT 0.417000 1.00800 0 + 71706 TIP3 15814 TIP3 OH2 OT -0.834000 15.9994 0 + 71707 TIP3 15814 TIP3 H1 HT 0.417000 1.00800 0 + 71708 TIP3 15814 TIP3 H2 HT 0.417000 1.00800 0 + 71709 TIP3 15815 TIP3 OH2 OT -0.834000 15.9994 0 + 71710 TIP3 15815 TIP3 H1 HT 0.417000 1.00800 0 + 71711 TIP3 15815 TIP3 H2 HT 0.417000 1.00800 0 + 71712 TIP3 15816 TIP3 OH2 OT -0.834000 15.9994 0 + 71713 TIP3 15816 TIP3 H1 HT 0.417000 1.00800 0 + 71714 TIP3 15816 TIP3 H2 HT 0.417000 1.00800 0 + 71715 TIP3 15817 TIP3 OH2 OT -0.834000 15.9994 0 + 71716 TIP3 15817 TIP3 H1 HT 0.417000 1.00800 0 + 71717 TIP3 15817 TIP3 H2 HT 0.417000 1.00800 0 + 71718 TIP3 15818 TIP3 OH2 OT -0.834000 15.9994 0 + 71719 TIP3 15818 TIP3 H1 HT 0.417000 1.00800 0 + 71720 TIP3 15818 TIP3 H2 HT 0.417000 1.00800 0 + 71721 TIP3 15819 TIP3 OH2 OT -0.834000 15.9994 0 + 71722 TIP3 15819 TIP3 H1 HT 0.417000 1.00800 0 + 71723 TIP3 15819 TIP3 H2 HT 0.417000 1.00800 0 + 71724 TIP3 15820 TIP3 OH2 OT -0.834000 15.9994 0 + 71725 TIP3 15820 TIP3 H1 HT 0.417000 1.00800 0 + 71726 TIP3 15820 TIP3 H2 HT 0.417000 1.00800 0 + 71727 TIP3 15821 TIP3 OH2 OT -0.834000 15.9994 0 + 71728 TIP3 15821 TIP3 H1 HT 0.417000 1.00800 0 + 71729 TIP3 15821 TIP3 H2 HT 0.417000 1.00800 0 + 71730 TIP3 15822 TIP3 OH2 OT -0.834000 15.9994 0 + 71731 TIP3 15822 TIP3 H1 HT 0.417000 1.00800 0 + 71732 TIP3 15822 TIP3 H2 HT 0.417000 1.00800 0 + 71733 TIP3 15823 TIP3 OH2 OT -0.834000 15.9994 0 + 71734 TIP3 15823 TIP3 H1 HT 0.417000 1.00800 0 + 71735 TIP3 15823 TIP3 H2 HT 0.417000 1.00800 0 + 71736 TIP3 15824 TIP3 OH2 OT -0.834000 15.9994 0 + 71737 TIP3 15824 TIP3 H1 HT 0.417000 1.00800 0 + 71738 TIP3 15824 TIP3 H2 HT 0.417000 1.00800 0 + 71739 TIP3 15825 TIP3 OH2 OT -0.834000 15.9994 0 + 71740 TIP3 15825 TIP3 H1 HT 0.417000 1.00800 0 + 71741 TIP3 15825 TIP3 H2 HT 0.417000 1.00800 0 + 71742 TIP3 15826 TIP3 OH2 OT -0.834000 15.9994 0 + 71743 TIP3 15826 TIP3 H1 HT 0.417000 1.00800 0 + 71744 TIP3 15826 TIP3 H2 HT 0.417000 1.00800 0 + 71745 TIP3 15827 TIP3 OH2 OT -0.834000 15.9994 0 + 71746 TIP3 15827 TIP3 H1 HT 0.417000 1.00800 0 + 71747 TIP3 15827 TIP3 H2 HT 0.417000 1.00800 0 + 71748 TIP3 15828 TIP3 OH2 OT -0.834000 15.9994 0 + 71749 TIP3 15828 TIP3 H1 HT 0.417000 1.00800 0 + 71750 TIP3 15828 TIP3 H2 HT 0.417000 1.00800 0 + 71751 TIP3 15829 TIP3 OH2 OT -0.834000 15.9994 0 + 71752 TIP3 15829 TIP3 H1 HT 0.417000 1.00800 0 + 71753 TIP3 15829 TIP3 H2 HT 0.417000 1.00800 0 + 71754 TIP3 15830 TIP3 OH2 OT -0.834000 15.9994 0 + 71755 TIP3 15830 TIP3 H1 HT 0.417000 1.00800 0 + 71756 TIP3 15830 TIP3 H2 HT 0.417000 1.00800 0 + 71757 TIP3 15831 TIP3 OH2 OT -0.834000 15.9994 0 + 71758 TIP3 15831 TIP3 H1 HT 0.417000 1.00800 0 + 71759 TIP3 15831 TIP3 H2 HT 0.417000 1.00800 0 + 71760 TIP3 15832 TIP3 OH2 OT -0.834000 15.9994 0 + 71761 TIP3 15832 TIP3 H1 HT 0.417000 1.00800 0 + 71762 TIP3 15832 TIP3 H2 HT 0.417000 1.00800 0 + 71763 TIP3 15833 TIP3 OH2 OT -0.834000 15.9994 0 + 71764 TIP3 15833 TIP3 H1 HT 0.417000 1.00800 0 + 71765 TIP3 15833 TIP3 H2 HT 0.417000 1.00800 0 + 71766 TIP3 15834 TIP3 OH2 OT -0.834000 15.9994 0 + 71767 TIP3 15834 TIP3 H1 HT 0.417000 1.00800 0 + 71768 TIP3 15834 TIP3 H2 HT 0.417000 1.00800 0 + 71769 TIP3 15835 TIP3 OH2 OT -0.834000 15.9994 0 + 71770 TIP3 15835 TIP3 H1 HT 0.417000 1.00800 0 + 71771 TIP3 15835 TIP3 H2 HT 0.417000 1.00800 0 + 71772 TIP3 15836 TIP3 OH2 OT -0.834000 15.9994 0 + 71773 TIP3 15836 TIP3 H1 HT 0.417000 1.00800 0 + 71774 TIP3 15836 TIP3 H2 HT 0.417000 1.00800 0 + 71775 TIP3 15837 TIP3 OH2 OT -0.834000 15.9994 0 + 71776 TIP3 15837 TIP3 H1 HT 0.417000 1.00800 0 + 71777 TIP3 15837 TIP3 H2 HT 0.417000 1.00800 0 + 71778 TIP3 15838 TIP3 OH2 OT -0.834000 15.9994 0 + 71779 TIP3 15838 TIP3 H1 HT 0.417000 1.00800 0 + 71780 TIP3 15838 TIP3 H2 HT 0.417000 1.00800 0 + 71781 TIP3 15839 TIP3 OH2 OT -0.834000 15.9994 0 + 71782 TIP3 15839 TIP3 H1 HT 0.417000 1.00800 0 + 71783 TIP3 15839 TIP3 H2 HT 0.417000 1.00800 0 + 71784 TIP3 15840 TIP3 OH2 OT -0.834000 15.9994 0 + 71785 TIP3 15840 TIP3 H1 HT 0.417000 1.00800 0 + 71786 TIP3 15840 TIP3 H2 HT 0.417000 1.00800 0 + 71787 TIP3 15841 TIP3 OH2 OT -0.834000 15.9994 0 + 71788 TIP3 15841 TIP3 H1 HT 0.417000 1.00800 0 + 71789 TIP3 15841 TIP3 H2 HT 0.417000 1.00800 0 + 71790 TIP3 15842 TIP3 OH2 OT -0.834000 15.9994 0 + 71791 TIP3 15842 TIP3 H1 HT 0.417000 1.00800 0 + 71792 TIP3 15842 TIP3 H2 HT 0.417000 1.00800 0 + 71793 TIP3 15843 TIP3 OH2 OT -0.834000 15.9994 0 + 71794 TIP3 15843 TIP3 H1 HT 0.417000 1.00800 0 + 71795 TIP3 15843 TIP3 H2 HT 0.417000 1.00800 0 + 71796 TIP3 15844 TIP3 OH2 OT -0.834000 15.9994 0 + 71797 TIP3 15844 TIP3 H1 HT 0.417000 1.00800 0 + 71798 TIP3 15844 TIP3 H2 HT 0.417000 1.00800 0 + 71799 TIP3 15845 TIP3 OH2 OT -0.834000 15.9994 0 + 71800 TIP3 15845 TIP3 H1 HT 0.417000 1.00800 0 + 71801 TIP3 15845 TIP3 H2 HT 0.417000 1.00800 0 + 71802 TIP3 15846 TIP3 OH2 OT -0.834000 15.9994 0 + 71803 TIP3 15846 TIP3 H1 HT 0.417000 1.00800 0 + 71804 TIP3 15846 TIP3 H2 HT 0.417000 1.00800 0 + 71805 TIP3 15847 TIP3 OH2 OT -0.834000 15.9994 0 + 71806 TIP3 15847 TIP3 H1 HT 0.417000 1.00800 0 + 71807 TIP3 15847 TIP3 H2 HT 0.417000 1.00800 0 + 71808 TIP3 15848 TIP3 OH2 OT -0.834000 15.9994 0 + 71809 TIP3 15848 TIP3 H1 HT 0.417000 1.00800 0 + 71810 TIP3 15848 TIP3 H2 HT 0.417000 1.00800 0 + 71811 TIP3 15849 TIP3 OH2 OT -0.834000 15.9994 0 + 71812 TIP3 15849 TIP3 H1 HT 0.417000 1.00800 0 + 71813 TIP3 15849 TIP3 H2 HT 0.417000 1.00800 0 + 71814 TIP3 15850 TIP3 OH2 OT -0.834000 15.9994 0 + 71815 TIP3 15850 TIP3 H1 HT 0.417000 1.00800 0 + 71816 TIP3 15850 TIP3 H2 HT 0.417000 1.00800 0 + 71817 TIP3 15851 TIP3 OH2 OT -0.834000 15.9994 0 + 71818 TIP3 15851 TIP3 H1 HT 0.417000 1.00800 0 + 71819 TIP3 15851 TIP3 H2 HT 0.417000 1.00800 0 + 71820 TIP3 15852 TIP3 OH2 OT -0.834000 15.9994 0 + 71821 TIP3 15852 TIP3 H1 HT 0.417000 1.00800 0 + 71822 TIP3 15852 TIP3 H2 HT 0.417000 1.00800 0 + 71823 TIP3 15853 TIP3 OH2 OT -0.834000 15.9994 0 + 71824 TIP3 15853 TIP3 H1 HT 0.417000 1.00800 0 + 71825 TIP3 15853 TIP3 H2 HT 0.417000 1.00800 0 + 71826 TIP3 15854 TIP3 OH2 OT -0.834000 15.9994 0 + 71827 TIP3 15854 TIP3 H1 HT 0.417000 1.00800 0 + 71828 TIP3 15854 TIP3 H2 HT 0.417000 1.00800 0 + 71829 TIP3 15855 TIP3 OH2 OT -0.834000 15.9994 0 + 71830 TIP3 15855 TIP3 H1 HT 0.417000 1.00800 0 + 71831 TIP3 15855 TIP3 H2 HT 0.417000 1.00800 0 + 71832 TIP3 15856 TIP3 OH2 OT -0.834000 15.9994 0 + 71833 TIP3 15856 TIP3 H1 HT 0.417000 1.00800 0 + 71834 TIP3 15856 TIP3 H2 HT 0.417000 1.00800 0 + 71835 TIP3 15857 TIP3 OH2 OT -0.834000 15.9994 0 + 71836 TIP3 15857 TIP3 H1 HT 0.417000 1.00800 0 + 71837 TIP3 15857 TIP3 H2 HT 0.417000 1.00800 0 + 71838 TIP3 15858 TIP3 OH2 OT -0.834000 15.9994 0 + 71839 TIP3 15858 TIP3 H1 HT 0.417000 1.00800 0 + 71840 TIP3 15858 TIP3 H2 HT 0.417000 1.00800 0 + 71841 TIP3 15859 TIP3 OH2 OT -0.834000 15.9994 0 + 71842 TIP3 15859 TIP3 H1 HT 0.417000 1.00800 0 + 71843 TIP3 15859 TIP3 H2 HT 0.417000 1.00800 0 + 71844 TIP3 15860 TIP3 OH2 OT -0.834000 15.9994 0 + 71845 TIP3 15860 TIP3 H1 HT 0.417000 1.00800 0 + 71846 TIP3 15860 TIP3 H2 HT 0.417000 1.00800 0 + 71847 TIP3 15861 TIP3 OH2 OT -0.834000 15.9994 0 + 71848 TIP3 15861 TIP3 H1 HT 0.417000 1.00800 0 + 71849 TIP3 15861 TIP3 H2 HT 0.417000 1.00800 0 + 71850 TIP3 15862 TIP3 OH2 OT -0.834000 15.9994 0 + 71851 TIP3 15862 TIP3 H1 HT 0.417000 1.00800 0 + 71852 TIP3 15862 TIP3 H2 HT 0.417000 1.00800 0 + 71853 TIP3 15863 TIP3 OH2 OT -0.834000 15.9994 0 + 71854 TIP3 15863 TIP3 H1 HT 0.417000 1.00800 0 + 71855 TIP3 15863 TIP3 H2 HT 0.417000 1.00800 0 + 71856 TIP3 15864 TIP3 OH2 OT -0.834000 15.9994 0 + 71857 TIP3 15864 TIP3 H1 HT 0.417000 1.00800 0 + 71858 TIP3 15864 TIP3 H2 HT 0.417000 1.00800 0 + 71859 TIP3 15865 TIP3 OH2 OT -0.834000 15.9994 0 + 71860 TIP3 15865 TIP3 H1 HT 0.417000 1.00800 0 + 71861 TIP3 15865 TIP3 H2 HT 0.417000 1.00800 0 + 71862 TIP3 15866 TIP3 OH2 OT -0.834000 15.9994 0 + 71863 TIP3 15866 TIP3 H1 HT 0.417000 1.00800 0 + 71864 TIP3 15866 TIP3 H2 HT 0.417000 1.00800 0 + 71865 TIP3 15867 TIP3 OH2 OT -0.834000 15.9994 0 + 71866 TIP3 15867 TIP3 H1 HT 0.417000 1.00800 0 + 71867 TIP3 15867 TIP3 H2 HT 0.417000 1.00800 0 + 71868 TIP3 15868 TIP3 OH2 OT -0.834000 15.9994 0 + 71869 TIP3 15868 TIP3 H1 HT 0.417000 1.00800 0 + 71870 TIP3 15868 TIP3 H2 HT 0.417000 1.00800 0 + 71871 TIP3 15869 TIP3 OH2 OT -0.834000 15.9994 0 + 71872 TIP3 15869 TIP3 H1 HT 0.417000 1.00800 0 + 71873 TIP3 15869 TIP3 H2 HT 0.417000 1.00800 0 + 71874 TIP3 15870 TIP3 OH2 OT -0.834000 15.9994 0 + 71875 TIP3 15870 TIP3 H1 HT 0.417000 1.00800 0 + 71876 TIP3 15870 TIP3 H2 HT 0.417000 1.00800 0 + 71877 TIP3 15871 TIP3 OH2 OT -0.834000 15.9994 0 + 71878 TIP3 15871 TIP3 H1 HT 0.417000 1.00800 0 + 71879 TIP3 15871 TIP3 H2 HT 0.417000 1.00800 0 + 71880 TIP3 15872 TIP3 OH2 OT -0.834000 15.9994 0 + 71881 TIP3 15872 TIP3 H1 HT 0.417000 1.00800 0 + 71882 TIP3 15872 TIP3 H2 HT 0.417000 1.00800 0 + 71883 TIP3 15873 TIP3 OH2 OT -0.834000 15.9994 0 + 71884 TIP3 15873 TIP3 H1 HT 0.417000 1.00800 0 + 71885 TIP3 15873 TIP3 H2 HT 0.417000 1.00800 0 + 71886 TIP3 15874 TIP3 OH2 OT -0.834000 15.9994 0 + 71887 TIP3 15874 TIP3 H1 HT 0.417000 1.00800 0 + 71888 TIP3 15874 TIP3 H2 HT 0.417000 1.00800 0 + 71889 TIP3 15875 TIP3 OH2 OT -0.834000 15.9994 0 + 71890 TIP3 15875 TIP3 H1 HT 0.417000 1.00800 0 + 71891 TIP3 15875 TIP3 H2 HT 0.417000 1.00800 0 + 71892 TIP3 15876 TIP3 OH2 OT -0.834000 15.9994 0 + 71893 TIP3 15876 TIP3 H1 HT 0.417000 1.00800 0 + 71894 TIP3 15876 TIP3 H2 HT 0.417000 1.00800 0 + 71895 TIP3 15877 TIP3 OH2 OT -0.834000 15.9994 0 + 71896 TIP3 15877 TIP3 H1 HT 0.417000 1.00800 0 + 71897 TIP3 15877 TIP3 H2 HT 0.417000 1.00800 0 + 71898 TIP3 15878 TIP3 OH2 OT -0.834000 15.9994 0 + 71899 TIP3 15878 TIP3 H1 HT 0.417000 1.00800 0 + 71900 TIP3 15878 TIP3 H2 HT 0.417000 1.00800 0 + 71901 TIP3 15879 TIP3 OH2 OT -0.834000 15.9994 0 + 71902 TIP3 15879 TIP3 H1 HT 0.417000 1.00800 0 + 71903 TIP3 15879 TIP3 H2 HT 0.417000 1.00800 0 + 71904 TIP3 15880 TIP3 OH2 OT -0.834000 15.9994 0 + 71905 TIP3 15880 TIP3 H1 HT 0.417000 1.00800 0 + 71906 TIP3 15880 TIP3 H2 HT 0.417000 1.00800 0 + 71907 TIP3 15881 TIP3 OH2 OT -0.834000 15.9994 0 + 71908 TIP3 15881 TIP3 H1 HT 0.417000 1.00800 0 + 71909 TIP3 15881 TIP3 H2 HT 0.417000 1.00800 0 + 71910 TIP3 15882 TIP3 OH2 OT -0.834000 15.9994 0 + 71911 TIP3 15882 TIP3 H1 HT 0.417000 1.00800 0 + 71912 TIP3 15882 TIP3 H2 HT 0.417000 1.00800 0 + 71913 TIP3 15883 TIP3 OH2 OT -0.834000 15.9994 0 + 71914 TIP3 15883 TIP3 H1 HT 0.417000 1.00800 0 + 71915 TIP3 15883 TIP3 H2 HT 0.417000 1.00800 0 + 71916 TIP3 15884 TIP3 OH2 OT -0.834000 15.9994 0 + 71917 TIP3 15884 TIP3 H1 HT 0.417000 1.00800 0 + 71918 TIP3 15884 TIP3 H2 HT 0.417000 1.00800 0 + 71919 TIP3 15885 TIP3 OH2 OT -0.834000 15.9994 0 + 71920 TIP3 15885 TIP3 H1 HT 0.417000 1.00800 0 + 71921 TIP3 15885 TIP3 H2 HT 0.417000 1.00800 0 + 71922 TIP3 15886 TIP3 OH2 OT -0.834000 15.9994 0 + 71923 TIP3 15886 TIP3 H1 HT 0.417000 1.00800 0 + 71924 TIP3 15886 TIP3 H2 HT 0.417000 1.00800 0 + 71925 TIP3 15887 TIP3 OH2 OT -0.834000 15.9994 0 + 71926 TIP3 15887 TIP3 H1 HT 0.417000 1.00800 0 + 71927 TIP3 15887 TIP3 H2 HT 0.417000 1.00800 0 + 71928 TIP3 15888 TIP3 OH2 OT -0.834000 15.9994 0 + 71929 TIP3 15888 TIP3 H1 HT 0.417000 1.00800 0 + 71930 TIP3 15888 TIP3 H2 HT 0.417000 1.00800 0 + 71931 TIP3 15889 TIP3 OH2 OT -0.834000 15.9994 0 + 71932 TIP3 15889 TIP3 H1 HT 0.417000 1.00800 0 + 71933 TIP3 15889 TIP3 H2 HT 0.417000 1.00800 0 + 71934 TIP3 15890 TIP3 OH2 OT -0.834000 15.9994 0 + 71935 TIP3 15890 TIP3 H1 HT 0.417000 1.00800 0 + 71936 TIP3 15890 TIP3 H2 HT 0.417000 1.00800 0 + 71937 TIP3 15891 TIP3 OH2 OT -0.834000 15.9994 0 + 71938 TIP3 15891 TIP3 H1 HT 0.417000 1.00800 0 + 71939 TIP3 15891 TIP3 H2 HT 0.417000 1.00800 0 + 71940 TIP3 15892 TIP3 OH2 OT -0.834000 15.9994 0 + 71941 TIP3 15892 TIP3 H1 HT 0.417000 1.00800 0 + 71942 TIP3 15892 TIP3 H2 HT 0.417000 1.00800 0 + 71943 TIP3 15893 TIP3 OH2 OT -0.834000 15.9994 0 + 71944 TIP3 15893 TIP3 H1 HT 0.417000 1.00800 0 + 71945 TIP3 15893 TIP3 H2 HT 0.417000 1.00800 0 + 71946 TIP3 15894 TIP3 OH2 OT -0.834000 15.9994 0 + 71947 TIP3 15894 TIP3 H1 HT 0.417000 1.00800 0 + 71948 TIP3 15894 TIP3 H2 HT 0.417000 1.00800 0 + 71949 TIP3 15895 TIP3 OH2 OT -0.834000 15.9994 0 + 71950 TIP3 15895 TIP3 H1 HT 0.417000 1.00800 0 + 71951 TIP3 15895 TIP3 H2 HT 0.417000 1.00800 0 + 71952 TIP3 15896 TIP3 OH2 OT -0.834000 15.9994 0 + 71953 TIP3 15896 TIP3 H1 HT 0.417000 1.00800 0 + 71954 TIP3 15896 TIP3 H2 HT 0.417000 1.00800 0 + 71955 TIP3 15897 TIP3 OH2 OT -0.834000 15.9994 0 + 71956 TIP3 15897 TIP3 H1 HT 0.417000 1.00800 0 + 71957 TIP3 15897 TIP3 H2 HT 0.417000 1.00800 0 + 71958 TIP3 15898 TIP3 OH2 OT -0.834000 15.9994 0 + 71959 TIP3 15898 TIP3 H1 HT 0.417000 1.00800 0 + 71960 TIP3 15898 TIP3 H2 HT 0.417000 1.00800 0 + 71961 TIP3 15899 TIP3 OH2 OT -0.834000 15.9994 0 + 71962 TIP3 15899 TIP3 H1 HT 0.417000 1.00800 0 + 71963 TIP3 15899 TIP3 H2 HT 0.417000 1.00800 0 + 71964 TIP3 15900 TIP3 OH2 OT -0.834000 15.9994 0 + 71965 TIP3 15900 TIP3 H1 HT 0.417000 1.00800 0 + 71966 TIP3 15900 TIP3 H2 HT 0.417000 1.00800 0 + 71967 TIP3 15901 TIP3 OH2 OT -0.834000 15.9994 0 + 71968 TIP3 15901 TIP3 H1 HT 0.417000 1.00800 0 + 71969 TIP3 15901 TIP3 H2 HT 0.417000 1.00800 0 + 71970 TIP3 15902 TIP3 OH2 OT -0.834000 15.9994 0 + 71971 TIP3 15902 TIP3 H1 HT 0.417000 1.00800 0 + 71972 TIP3 15902 TIP3 H2 HT 0.417000 1.00800 0 + 71973 TIP3 15903 TIP3 OH2 OT -0.834000 15.9994 0 + 71974 TIP3 15903 TIP3 H1 HT 0.417000 1.00800 0 + 71975 TIP3 15903 TIP3 H2 HT 0.417000 1.00800 0 + 71976 TIP3 15904 TIP3 OH2 OT -0.834000 15.9994 0 + 71977 TIP3 15904 TIP3 H1 HT 0.417000 1.00800 0 + 71978 TIP3 15904 TIP3 H2 HT 0.417000 1.00800 0 + 71979 TIP3 15905 TIP3 OH2 OT -0.834000 15.9994 0 + 71980 TIP3 15905 TIP3 H1 HT 0.417000 1.00800 0 + 71981 TIP3 15905 TIP3 H2 HT 0.417000 1.00800 0 + 71982 TIP3 15906 TIP3 OH2 OT -0.834000 15.9994 0 + 71983 TIP3 15906 TIP3 H1 HT 0.417000 1.00800 0 + 71984 TIP3 15906 TIP3 H2 HT 0.417000 1.00800 0 + 71985 TIP3 15907 TIP3 OH2 OT -0.834000 15.9994 0 + 71986 TIP3 15907 TIP3 H1 HT 0.417000 1.00800 0 + 71987 TIP3 15907 TIP3 H2 HT 0.417000 1.00800 0 + 71988 TIP3 15908 TIP3 OH2 OT -0.834000 15.9994 0 + 71989 TIP3 15908 TIP3 H1 HT 0.417000 1.00800 0 + 71990 TIP3 15908 TIP3 H2 HT 0.417000 1.00800 0 + 71991 TIP3 15909 TIP3 OH2 OT -0.834000 15.9994 0 + 71992 TIP3 15909 TIP3 H1 HT 0.417000 1.00800 0 + 71993 TIP3 15909 TIP3 H2 HT 0.417000 1.00800 0 + 71994 TIP3 15910 TIP3 OH2 OT -0.834000 15.9994 0 + 71995 TIP3 15910 TIP3 H1 HT 0.417000 1.00800 0 + 71996 TIP3 15910 TIP3 H2 HT 0.417000 1.00800 0 + 71997 TIP3 15911 TIP3 OH2 OT -0.834000 15.9994 0 + 71998 TIP3 15911 TIP3 H1 HT 0.417000 1.00800 0 + 71999 TIP3 15911 TIP3 H2 HT 0.417000 1.00800 0 + 72000 TIP3 15912 TIP3 OH2 OT -0.834000 15.9994 0 + 72001 TIP3 15912 TIP3 H1 HT 0.417000 1.00800 0 + 72002 TIP3 15912 TIP3 H2 HT 0.417000 1.00800 0 + 72003 TIP3 15913 TIP3 OH2 OT -0.834000 15.9994 0 + 72004 TIP3 15913 TIP3 H1 HT 0.417000 1.00800 0 + 72005 TIP3 15913 TIP3 H2 HT 0.417000 1.00800 0 + 72006 TIP3 15914 TIP3 OH2 OT -0.834000 15.9994 0 + 72007 TIP3 15914 TIP3 H1 HT 0.417000 1.00800 0 + 72008 TIP3 15914 TIP3 H2 HT 0.417000 1.00800 0 + 72009 TIP3 15915 TIP3 OH2 OT -0.834000 15.9994 0 + 72010 TIP3 15915 TIP3 H1 HT 0.417000 1.00800 0 + 72011 TIP3 15915 TIP3 H2 HT 0.417000 1.00800 0 + 72012 TIP3 15916 TIP3 OH2 OT -0.834000 15.9994 0 + 72013 TIP3 15916 TIP3 H1 HT 0.417000 1.00800 0 + 72014 TIP3 15916 TIP3 H2 HT 0.417000 1.00800 0 + 72015 TIP3 15917 TIP3 OH2 OT -0.834000 15.9994 0 + 72016 TIP3 15917 TIP3 H1 HT 0.417000 1.00800 0 + 72017 TIP3 15917 TIP3 H2 HT 0.417000 1.00800 0 + 72018 TIP3 15918 TIP3 OH2 OT -0.834000 15.9994 0 + 72019 TIP3 15918 TIP3 H1 HT 0.417000 1.00800 0 + 72020 TIP3 15918 TIP3 H2 HT 0.417000 1.00800 0 + 72021 TIP3 15919 TIP3 OH2 OT -0.834000 15.9994 0 + 72022 TIP3 15919 TIP3 H1 HT 0.417000 1.00800 0 + 72023 TIP3 15919 TIP3 H2 HT 0.417000 1.00800 0 + 72024 TIP3 15920 TIP3 OH2 OT -0.834000 15.9994 0 + 72025 TIP3 15920 TIP3 H1 HT 0.417000 1.00800 0 + 72026 TIP3 15920 TIP3 H2 HT 0.417000 1.00800 0 + 72027 TIP3 15921 TIP3 OH2 OT -0.834000 15.9994 0 + 72028 TIP3 15921 TIP3 H1 HT 0.417000 1.00800 0 + 72029 TIP3 15921 TIP3 H2 HT 0.417000 1.00800 0 + 72030 TIP3 15922 TIP3 OH2 OT -0.834000 15.9994 0 + 72031 TIP3 15922 TIP3 H1 HT 0.417000 1.00800 0 + 72032 TIP3 15922 TIP3 H2 HT 0.417000 1.00800 0 + 72033 TIP3 15923 TIP3 OH2 OT -0.834000 15.9994 0 + 72034 TIP3 15923 TIP3 H1 HT 0.417000 1.00800 0 + 72035 TIP3 15923 TIP3 H2 HT 0.417000 1.00800 0 + 72036 TIP3 15924 TIP3 OH2 OT -0.834000 15.9994 0 + 72037 TIP3 15924 TIP3 H1 HT 0.417000 1.00800 0 + 72038 TIP3 15924 TIP3 H2 HT 0.417000 1.00800 0 + 72039 TIP3 15925 TIP3 OH2 OT -0.834000 15.9994 0 + 72040 TIP3 15925 TIP3 H1 HT 0.417000 1.00800 0 + 72041 TIP3 15925 TIP3 H2 HT 0.417000 1.00800 0 + 72042 TIP3 15926 TIP3 OH2 OT -0.834000 15.9994 0 + 72043 TIP3 15926 TIP3 H1 HT 0.417000 1.00800 0 + 72044 TIP3 15926 TIP3 H2 HT 0.417000 1.00800 0 + 72045 TIP3 15927 TIP3 OH2 OT -0.834000 15.9994 0 + 72046 TIP3 15927 TIP3 H1 HT 0.417000 1.00800 0 + 72047 TIP3 15927 TIP3 H2 HT 0.417000 1.00800 0 + 72048 TIP3 15928 TIP3 OH2 OT -0.834000 15.9994 0 + 72049 TIP3 15928 TIP3 H1 HT 0.417000 1.00800 0 + 72050 TIP3 15928 TIP3 H2 HT 0.417000 1.00800 0 + 72051 TIP3 15929 TIP3 OH2 OT -0.834000 15.9994 0 + 72052 TIP3 15929 TIP3 H1 HT 0.417000 1.00800 0 + 72053 TIP3 15929 TIP3 H2 HT 0.417000 1.00800 0 + 72054 TIP3 15930 TIP3 OH2 OT -0.834000 15.9994 0 + 72055 TIP3 15930 TIP3 H1 HT 0.417000 1.00800 0 + 72056 TIP3 15930 TIP3 H2 HT 0.417000 1.00800 0 + 72057 TIP3 15931 TIP3 OH2 OT -0.834000 15.9994 0 + 72058 TIP3 15931 TIP3 H1 HT 0.417000 1.00800 0 + 72059 TIP3 15931 TIP3 H2 HT 0.417000 1.00800 0 + 72060 TIP3 15932 TIP3 OH2 OT -0.834000 15.9994 0 + 72061 TIP3 15932 TIP3 H1 HT 0.417000 1.00800 0 + 72062 TIP3 15932 TIP3 H2 HT 0.417000 1.00800 0 + 72063 TIP3 15933 TIP3 OH2 OT -0.834000 15.9994 0 + 72064 TIP3 15933 TIP3 H1 HT 0.417000 1.00800 0 + 72065 TIP3 15933 TIP3 H2 HT 0.417000 1.00800 0 + 72066 TIP3 15934 TIP3 OH2 OT -0.834000 15.9994 0 + 72067 TIP3 15934 TIP3 H1 HT 0.417000 1.00800 0 + 72068 TIP3 15934 TIP3 H2 HT 0.417000 1.00800 0 + 72069 TIP3 15935 TIP3 OH2 OT -0.834000 15.9994 0 + 72070 TIP3 15935 TIP3 H1 HT 0.417000 1.00800 0 + 72071 TIP3 15935 TIP3 H2 HT 0.417000 1.00800 0 + 72072 TIP3 15936 TIP3 OH2 OT -0.834000 15.9994 0 + 72073 TIP3 15936 TIP3 H1 HT 0.417000 1.00800 0 + 72074 TIP3 15936 TIP3 H2 HT 0.417000 1.00800 0 + 72075 TIP3 15937 TIP3 OH2 OT -0.834000 15.9994 0 + 72076 TIP3 15937 TIP3 H1 HT 0.417000 1.00800 0 + 72077 TIP3 15937 TIP3 H2 HT 0.417000 1.00800 0 + 72078 TIP3 15938 TIP3 OH2 OT -0.834000 15.9994 0 + 72079 TIP3 15938 TIP3 H1 HT 0.417000 1.00800 0 + 72080 TIP3 15938 TIP3 H2 HT 0.417000 1.00800 0 + 72081 TIP3 15939 TIP3 OH2 OT -0.834000 15.9994 0 + 72082 TIP3 15939 TIP3 H1 HT 0.417000 1.00800 0 + 72083 TIP3 15939 TIP3 H2 HT 0.417000 1.00800 0 + 72084 TIP3 15940 TIP3 OH2 OT -0.834000 15.9994 0 + 72085 TIP3 15940 TIP3 H1 HT 0.417000 1.00800 0 + 72086 TIP3 15940 TIP3 H2 HT 0.417000 1.00800 0 + 72087 TIP3 15941 TIP3 OH2 OT -0.834000 15.9994 0 + 72088 TIP3 15941 TIP3 H1 HT 0.417000 1.00800 0 + 72089 TIP3 15941 TIP3 H2 HT 0.417000 1.00800 0 + 72090 TIP3 15942 TIP3 OH2 OT -0.834000 15.9994 0 + 72091 TIP3 15942 TIP3 H1 HT 0.417000 1.00800 0 + 72092 TIP3 15942 TIP3 H2 HT 0.417000 1.00800 0 + 72093 TIP3 15943 TIP3 OH2 OT -0.834000 15.9994 0 + 72094 TIP3 15943 TIP3 H1 HT 0.417000 1.00800 0 + 72095 TIP3 15943 TIP3 H2 HT 0.417000 1.00800 0 + 72096 TIP3 15944 TIP3 OH2 OT -0.834000 15.9994 0 + 72097 TIP3 15944 TIP3 H1 HT 0.417000 1.00800 0 + 72098 TIP3 15944 TIP3 H2 HT 0.417000 1.00800 0 + 72099 TIP3 15945 TIP3 OH2 OT -0.834000 15.9994 0 + 72100 TIP3 15945 TIP3 H1 HT 0.417000 1.00800 0 + 72101 TIP3 15945 TIP3 H2 HT 0.417000 1.00800 0 + 72102 TIP3 15946 TIP3 OH2 OT -0.834000 15.9994 0 + 72103 TIP3 15946 TIP3 H1 HT 0.417000 1.00800 0 + 72104 TIP3 15946 TIP3 H2 HT 0.417000 1.00800 0 + 72105 TIP3 15947 TIP3 OH2 OT -0.834000 15.9994 0 + 72106 TIP3 15947 TIP3 H1 HT 0.417000 1.00800 0 + 72107 TIP3 15947 TIP3 H2 HT 0.417000 1.00800 0 + 72108 TIP3 15948 TIP3 OH2 OT -0.834000 15.9994 0 + 72109 TIP3 15948 TIP3 H1 HT 0.417000 1.00800 0 + 72110 TIP3 15948 TIP3 H2 HT 0.417000 1.00800 0 + 72111 TIP3 15949 TIP3 OH2 OT -0.834000 15.9994 0 + 72112 TIP3 15949 TIP3 H1 HT 0.417000 1.00800 0 + 72113 TIP3 15949 TIP3 H2 HT 0.417000 1.00800 0 + 72114 TIP3 15950 TIP3 OH2 OT -0.834000 15.9994 0 + 72115 TIP3 15950 TIP3 H1 HT 0.417000 1.00800 0 + 72116 TIP3 15950 TIP3 H2 HT 0.417000 1.00800 0 + 72117 TIP3 15951 TIP3 OH2 OT -0.834000 15.9994 0 + 72118 TIP3 15951 TIP3 H1 HT 0.417000 1.00800 0 + 72119 TIP3 15951 TIP3 H2 HT 0.417000 1.00800 0 + 72120 TIP3 15952 TIP3 OH2 OT -0.834000 15.9994 0 + 72121 TIP3 15952 TIP3 H1 HT 0.417000 1.00800 0 + 72122 TIP3 15952 TIP3 H2 HT 0.417000 1.00800 0 + 72123 TIP3 15953 TIP3 OH2 OT -0.834000 15.9994 0 + 72124 TIP3 15953 TIP3 H1 HT 0.417000 1.00800 0 + 72125 TIP3 15953 TIP3 H2 HT 0.417000 1.00800 0 + 72126 TIP3 15954 TIP3 OH2 OT -0.834000 15.9994 0 + 72127 TIP3 15954 TIP3 H1 HT 0.417000 1.00800 0 + 72128 TIP3 15954 TIP3 H2 HT 0.417000 1.00800 0 + 72129 TIP3 15955 TIP3 OH2 OT -0.834000 15.9994 0 + 72130 TIP3 15955 TIP3 H1 HT 0.417000 1.00800 0 + 72131 TIP3 15955 TIP3 H2 HT 0.417000 1.00800 0 + 72132 TIP3 15956 TIP3 OH2 OT -0.834000 15.9994 0 + 72133 TIP3 15956 TIP3 H1 HT 0.417000 1.00800 0 + 72134 TIP3 15956 TIP3 H2 HT 0.417000 1.00800 0 + 72135 TIP3 15957 TIP3 OH2 OT -0.834000 15.9994 0 + 72136 TIP3 15957 TIP3 H1 HT 0.417000 1.00800 0 + 72137 TIP3 15957 TIP3 H2 HT 0.417000 1.00800 0 + 72138 TIP3 15958 TIP3 OH2 OT -0.834000 15.9994 0 + 72139 TIP3 15958 TIP3 H1 HT 0.417000 1.00800 0 + 72140 TIP3 15958 TIP3 H2 HT 0.417000 1.00800 0 + 72141 TIP3 15959 TIP3 OH2 OT -0.834000 15.9994 0 + 72142 TIP3 15959 TIP3 H1 HT 0.417000 1.00800 0 + 72143 TIP3 15959 TIP3 H2 HT 0.417000 1.00800 0 + 72144 TIP3 15960 TIP3 OH2 OT -0.834000 15.9994 0 + 72145 TIP3 15960 TIP3 H1 HT 0.417000 1.00800 0 + 72146 TIP3 15960 TIP3 H2 HT 0.417000 1.00800 0 + 72147 TIP3 15961 TIP3 OH2 OT -0.834000 15.9994 0 + 72148 TIP3 15961 TIP3 H1 HT 0.417000 1.00800 0 + 72149 TIP3 15961 TIP3 H2 HT 0.417000 1.00800 0 + 72150 TIP3 15962 TIP3 OH2 OT -0.834000 15.9994 0 + 72151 TIP3 15962 TIP3 H1 HT 0.417000 1.00800 0 + 72152 TIP3 15962 TIP3 H2 HT 0.417000 1.00800 0 + 72153 TIP3 15963 TIP3 OH2 OT -0.834000 15.9994 0 + 72154 TIP3 15963 TIP3 H1 HT 0.417000 1.00800 0 + 72155 TIP3 15963 TIP3 H2 HT 0.417000 1.00800 0 + 72156 TIP3 15964 TIP3 OH2 OT -0.834000 15.9994 0 + 72157 TIP3 15964 TIP3 H1 HT 0.417000 1.00800 0 + 72158 TIP3 15964 TIP3 H2 HT 0.417000 1.00800 0 + 72159 TIP3 15965 TIP3 OH2 OT -0.834000 15.9994 0 + 72160 TIP3 15965 TIP3 H1 HT 0.417000 1.00800 0 + 72161 TIP3 15965 TIP3 H2 HT 0.417000 1.00800 0 + 72162 TIP3 15966 TIP3 OH2 OT -0.834000 15.9994 0 + 72163 TIP3 15966 TIP3 H1 HT 0.417000 1.00800 0 + 72164 TIP3 15966 TIP3 H2 HT 0.417000 1.00800 0 + 72165 TIP3 15967 TIP3 OH2 OT -0.834000 15.9994 0 + 72166 TIP3 15967 TIP3 H1 HT 0.417000 1.00800 0 + 72167 TIP3 15967 TIP3 H2 HT 0.417000 1.00800 0 + 72168 TIP3 15968 TIP3 OH2 OT -0.834000 15.9994 0 + 72169 TIP3 15968 TIP3 H1 HT 0.417000 1.00800 0 + 72170 TIP3 15968 TIP3 H2 HT 0.417000 1.00800 0 + 72171 TIP3 15969 TIP3 OH2 OT -0.834000 15.9994 0 + 72172 TIP3 15969 TIP3 H1 HT 0.417000 1.00800 0 + 72173 TIP3 15969 TIP3 H2 HT 0.417000 1.00800 0 + 72174 TIP3 15970 TIP3 OH2 OT -0.834000 15.9994 0 + 72175 TIP3 15970 TIP3 H1 HT 0.417000 1.00800 0 + 72176 TIP3 15970 TIP3 H2 HT 0.417000 1.00800 0 + 72177 TIP3 15971 TIP3 OH2 OT -0.834000 15.9994 0 + 72178 TIP3 15971 TIP3 H1 HT 0.417000 1.00800 0 + 72179 TIP3 15971 TIP3 H2 HT 0.417000 1.00800 0 + 72180 TIP3 15972 TIP3 OH2 OT -0.834000 15.9994 0 + 72181 TIP3 15972 TIP3 H1 HT 0.417000 1.00800 0 + 72182 TIP3 15972 TIP3 H2 HT 0.417000 1.00800 0 + 72183 TIP3 15973 TIP3 OH2 OT -0.834000 15.9994 0 + 72184 TIP3 15973 TIP3 H1 HT 0.417000 1.00800 0 + 72185 TIP3 15973 TIP3 H2 HT 0.417000 1.00800 0 + 72186 TIP3 15974 TIP3 OH2 OT -0.834000 15.9994 0 + 72187 TIP3 15974 TIP3 H1 HT 0.417000 1.00800 0 + 72188 TIP3 15974 TIP3 H2 HT 0.417000 1.00800 0 + 72189 TIP3 15975 TIP3 OH2 OT -0.834000 15.9994 0 + 72190 TIP3 15975 TIP3 H1 HT 0.417000 1.00800 0 + 72191 TIP3 15975 TIP3 H2 HT 0.417000 1.00800 0 + 72192 TIP3 15976 TIP3 OH2 OT -0.834000 15.9994 0 + 72193 TIP3 15976 TIP3 H1 HT 0.417000 1.00800 0 + 72194 TIP3 15976 TIP3 H2 HT 0.417000 1.00800 0 + 72195 TIP3 15977 TIP3 OH2 OT -0.834000 15.9994 0 + 72196 TIP3 15977 TIP3 H1 HT 0.417000 1.00800 0 + 72197 TIP3 15977 TIP3 H2 HT 0.417000 1.00800 0 + 72198 TIP3 15978 TIP3 OH2 OT -0.834000 15.9994 0 + 72199 TIP3 15978 TIP3 H1 HT 0.417000 1.00800 0 + 72200 TIP3 15978 TIP3 H2 HT 0.417000 1.00800 0 + 72201 TIP3 15979 TIP3 OH2 OT -0.834000 15.9994 0 + 72202 TIP3 15979 TIP3 H1 HT 0.417000 1.00800 0 + 72203 TIP3 15979 TIP3 H2 HT 0.417000 1.00800 0 + 72204 TIP3 15980 TIP3 OH2 OT -0.834000 15.9994 0 + 72205 TIP3 15980 TIP3 H1 HT 0.417000 1.00800 0 + 72206 TIP3 15980 TIP3 H2 HT 0.417000 1.00800 0 + 72207 TIP3 15981 TIP3 OH2 OT -0.834000 15.9994 0 + 72208 TIP3 15981 TIP3 H1 HT 0.417000 1.00800 0 + 72209 TIP3 15981 TIP3 H2 HT 0.417000 1.00800 0 + 72210 TIP3 15982 TIP3 OH2 OT -0.834000 15.9994 0 + 72211 TIP3 15982 TIP3 H1 HT 0.417000 1.00800 0 + 72212 TIP3 15982 TIP3 H2 HT 0.417000 1.00800 0 + 72213 TIP3 15983 TIP3 OH2 OT -0.834000 15.9994 0 + 72214 TIP3 15983 TIP3 H1 HT 0.417000 1.00800 0 + 72215 TIP3 15983 TIP3 H2 HT 0.417000 1.00800 0 + 72216 TIP3 15984 TIP3 OH2 OT -0.834000 15.9994 0 + 72217 TIP3 15984 TIP3 H1 HT 0.417000 1.00800 0 + 72218 TIP3 15984 TIP3 H2 HT 0.417000 1.00800 0 + 72219 TIP3 15985 TIP3 OH2 OT -0.834000 15.9994 0 + 72220 TIP3 15985 TIP3 H1 HT 0.417000 1.00800 0 + 72221 TIP3 15985 TIP3 H2 HT 0.417000 1.00800 0 + 72222 TIP3 15986 TIP3 OH2 OT -0.834000 15.9994 0 + 72223 TIP3 15986 TIP3 H1 HT 0.417000 1.00800 0 + 72224 TIP3 15986 TIP3 H2 HT 0.417000 1.00800 0 + 72225 TIP3 15987 TIP3 OH2 OT -0.834000 15.9994 0 + 72226 TIP3 15987 TIP3 H1 HT 0.417000 1.00800 0 + 72227 TIP3 15987 TIP3 H2 HT 0.417000 1.00800 0 + 72228 TIP3 15988 TIP3 OH2 OT -0.834000 15.9994 0 + 72229 TIP3 15988 TIP3 H1 HT 0.417000 1.00800 0 + 72230 TIP3 15988 TIP3 H2 HT 0.417000 1.00800 0 + 72231 TIP3 15989 TIP3 OH2 OT -0.834000 15.9994 0 + 72232 TIP3 15989 TIP3 H1 HT 0.417000 1.00800 0 + 72233 TIP3 15989 TIP3 H2 HT 0.417000 1.00800 0 + 72234 TIP3 15990 TIP3 OH2 OT -0.834000 15.9994 0 + 72235 TIP3 15990 TIP3 H1 HT 0.417000 1.00800 0 + 72236 TIP3 15990 TIP3 H2 HT 0.417000 1.00800 0 + 72237 TIP3 15991 TIP3 OH2 OT -0.834000 15.9994 0 + 72238 TIP3 15991 TIP3 H1 HT 0.417000 1.00800 0 + 72239 TIP3 15991 TIP3 H2 HT 0.417000 1.00800 0 + 72240 TIP3 15992 TIP3 OH2 OT -0.834000 15.9994 0 + 72241 TIP3 15992 TIP3 H1 HT 0.417000 1.00800 0 + 72242 TIP3 15992 TIP3 H2 HT 0.417000 1.00800 0 + 72243 TIP3 15993 TIP3 OH2 OT -0.834000 15.9994 0 + 72244 TIP3 15993 TIP3 H1 HT 0.417000 1.00800 0 + 72245 TIP3 15993 TIP3 H2 HT 0.417000 1.00800 0 + 72246 TIP3 15994 TIP3 OH2 OT -0.834000 15.9994 0 + 72247 TIP3 15994 TIP3 H1 HT 0.417000 1.00800 0 + 72248 TIP3 15994 TIP3 H2 HT 0.417000 1.00800 0 + 72249 TIP3 15995 TIP3 OH2 OT -0.834000 15.9994 0 + 72250 TIP3 15995 TIP3 H1 HT 0.417000 1.00800 0 + 72251 TIP3 15995 TIP3 H2 HT 0.417000 1.00800 0 + 72252 TIP3 15996 TIP3 OH2 OT -0.834000 15.9994 0 + 72253 TIP3 15996 TIP3 H1 HT 0.417000 1.00800 0 + 72254 TIP3 15996 TIP3 H2 HT 0.417000 1.00800 0 + 72255 TIP3 15997 TIP3 OH2 OT -0.834000 15.9994 0 + 72256 TIP3 15997 TIP3 H1 HT 0.417000 1.00800 0 + 72257 TIP3 15997 TIP3 H2 HT 0.417000 1.00800 0 + 72258 TIP3 15998 TIP3 OH2 OT -0.834000 15.9994 0 + 72259 TIP3 15998 TIP3 H1 HT 0.417000 1.00800 0 + 72260 TIP3 15998 TIP3 H2 HT 0.417000 1.00800 0 + 72261 TIP3 15999 TIP3 OH2 OT -0.834000 15.9994 0 + 72262 TIP3 15999 TIP3 H1 HT 0.417000 1.00800 0 + 72263 TIP3 15999 TIP3 H2 HT 0.417000 1.00800 0 + 72264 TIP3 16000 TIP3 OH2 OT -0.834000 15.9994 0 + 72265 TIP3 16000 TIP3 H1 HT 0.417000 1.00800 0 + 72266 TIP3 16000 TIP3 H2 HT 0.417000 1.00800 0 + 72267 TIP3 16001 TIP3 OH2 OT -0.834000 15.9994 0 + 72268 TIP3 16001 TIP3 H1 HT 0.417000 1.00800 0 + 72269 TIP3 16001 TIP3 H2 HT 0.417000 1.00800 0 + 72270 TIP3 16002 TIP3 OH2 OT -0.834000 15.9994 0 + 72271 TIP3 16002 TIP3 H1 HT 0.417000 1.00800 0 + 72272 TIP3 16002 TIP3 H2 HT 0.417000 1.00800 0 + 72273 TIP3 16003 TIP3 OH2 OT -0.834000 15.9994 0 + 72274 TIP3 16003 TIP3 H1 HT 0.417000 1.00800 0 + 72275 TIP3 16003 TIP3 H2 HT 0.417000 1.00800 0 + 72276 TIP3 16004 TIP3 OH2 OT -0.834000 15.9994 0 + 72277 TIP3 16004 TIP3 H1 HT 0.417000 1.00800 0 + 72278 TIP3 16004 TIP3 H2 HT 0.417000 1.00800 0 + 72279 TIP3 16005 TIP3 OH2 OT -0.834000 15.9994 0 + 72280 TIP3 16005 TIP3 H1 HT 0.417000 1.00800 0 + 72281 TIP3 16005 TIP3 H2 HT 0.417000 1.00800 0 + 72282 TIP3 16006 TIP3 OH2 OT -0.834000 15.9994 0 + 72283 TIP3 16006 TIP3 H1 HT 0.417000 1.00800 0 + 72284 TIP3 16006 TIP3 H2 HT 0.417000 1.00800 0 + 72285 TIP3 16007 TIP3 OH2 OT -0.834000 15.9994 0 + 72286 TIP3 16007 TIP3 H1 HT 0.417000 1.00800 0 + 72287 TIP3 16007 TIP3 H2 HT 0.417000 1.00800 0 + 72288 TIP3 16008 TIP3 OH2 OT -0.834000 15.9994 0 + 72289 TIP3 16008 TIP3 H1 HT 0.417000 1.00800 0 + 72290 TIP3 16008 TIP3 H2 HT 0.417000 1.00800 0 + 72291 TIP3 16009 TIP3 OH2 OT -0.834000 15.9994 0 + 72292 TIP3 16009 TIP3 H1 HT 0.417000 1.00800 0 + 72293 TIP3 16009 TIP3 H2 HT 0.417000 1.00800 0 + 72294 TIP3 16010 TIP3 OH2 OT -0.834000 15.9994 0 + 72295 TIP3 16010 TIP3 H1 HT 0.417000 1.00800 0 + 72296 TIP3 16010 TIP3 H2 HT 0.417000 1.00800 0 + 72297 TIP3 16011 TIP3 OH2 OT -0.834000 15.9994 0 + 72298 TIP3 16011 TIP3 H1 HT 0.417000 1.00800 0 + 72299 TIP3 16011 TIP3 H2 HT 0.417000 1.00800 0 + 72300 TIP3 16012 TIP3 OH2 OT -0.834000 15.9994 0 + 72301 TIP3 16012 TIP3 H1 HT 0.417000 1.00800 0 + 72302 TIP3 16012 TIP3 H2 HT 0.417000 1.00800 0 + 72303 TIP3 16013 TIP3 OH2 OT -0.834000 15.9994 0 + 72304 TIP3 16013 TIP3 H1 HT 0.417000 1.00800 0 + 72305 TIP3 16013 TIP3 H2 HT 0.417000 1.00800 0 + 72306 TIP3 16014 TIP3 OH2 OT -0.834000 15.9994 0 + 72307 TIP3 16014 TIP3 H1 HT 0.417000 1.00800 0 + 72308 TIP3 16014 TIP3 H2 HT 0.417000 1.00800 0 + 72309 TIP3 16015 TIP3 OH2 OT -0.834000 15.9994 0 + 72310 TIP3 16015 TIP3 H1 HT 0.417000 1.00800 0 + 72311 TIP3 16015 TIP3 H2 HT 0.417000 1.00800 0 + 72312 TIP3 16016 TIP3 OH2 OT -0.834000 15.9994 0 + 72313 TIP3 16016 TIP3 H1 HT 0.417000 1.00800 0 + 72314 TIP3 16016 TIP3 H2 HT 0.417000 1.00800 0 + 72315 TIP3 16017 TIP3 OH2 OT -0.834000 15.9994 0 + 72316 TIP3 16017 TIP3 H1 HT 0.417000 1.00800 0 + 72317 TIP3 16017 TIP3 H2 HT 0.417000 1.00800 0 + 72318 TIP3 16018 TIP3 OH2 OT -0.834000 15.9994 0 + 72319 TIP3 16018 TIP3 H1 HT 0.417000 1.00800 0 + 72320 TIP3 16018 TIP3 H2 HT 0.417000 1.00800 0 + 72321 TIP3 16019 TIP3 OH2 OT -0.834000 15.9994 0 + 72322 TIP3 16019 TIP3 H1 HT 0.417000 1.00800 0 + 72323 TIP3 16019 TIP3 H2 HT 0.417000 1.00800 0 + 72324 TIP3 16020 TIP3 OH2 OT -0.834000 15.9994 0 + 72325 TIP3 16020 TIP3 H1 HT 0.417000 1.00800 0 + 72326 TIP3 16020 TIP3 H2 HT 0.417000 1.00800 0 + 72327 TIP3 16021 TIP3 OH2 OT -0.834000 15.9994 0 + 72328 TIP3 16021 TIP3 H1 HT 0.417000 1.00800 0 + 72329 TIP3 16021 TIP3 H2 HT 0.417000 1.00800 0 + 72330 TIP3 16022 TIP3 OH2 OT -0.834000 15.9994 0 + 72331 TIP3 16022 TIP3 H1 HT 0.417000 1.00800 0 + 72332 TIP3 16022 TIP3 H2 HT 0.417000 1.00800 0 + 72333 TIP3 16023 TIP3 OH2 OT -0.834000 15.9994 0 + 72334 TIP3 16023 TIP3 H1 HT 0.417000 1.00800 0 + 72335 TIP3 16023 TIP3 H2 HT 0.417000 1.00800 0 + 72336 TIP3 16024 TIP3 OH2 OT -0.834000 15.9994 0 + 72337 TIP3 16024 TIP3 H1 HT 0.417000 1.00800 0 + 72338 TIP3 16024 TIP3 H2 HT 0.417000 1.00800 0 + 72339 TIP3 16025 TIP3 OH2 OT -0.834000 15.9994 0 + 72340 TIP3 16025 TIP3 H1 HT 0.417000 1.00800 0 + 72341 TIP3 16025 TIP3 H2 HT 0.417000 1.00800 0 + 72342 TIP3 16026 TIP3 OH2 OT -0.834000 15.9994 0 + 72343 TIP3 16026 TIP3 H1 HT 0.417000 1.00800 0 + 72344 TIP3 16026 TIP3 H2 HT 0.417000 1.00800 0 + 72345 TIP3 16027 TIP3 OH2 OT -0.834000 15.9994 0 + 72346 TIP3 16027 TIP3 H1 HT 0.417000 1.00800 0 + 72347 TIP3 16027 TIP3 H2 HT 0.417000 1.00800 0 + 72348 TIP3 16028 TIP3 OH2 OT -0.834000 15.9994 0 + 72349 TIP3 16028 TIP3 H1 HT 0.417000 1.00800 0 + 72350 TIP3 16028 TIP3 H2 HT 0.417000 1.00800 0 + 72351 TIP3 16029 TIP3 OH2 OT -0.834000 15.9994 0 + 72352 TIP3 16029 TIP3 H1 HT 0.417000 1.00800 0 + 72353 TIP3 16029 TIP3 H2 HT 0.417000 1.00800 0 + 72354 TIP3 16030 TIP3 OH2 OT -0.834000 15.9994 0 + 72355 TIP3 16030 TIP3 H1 HT 0.417000 1.00800 0 + 72356 TIP3 16030 TIP3 H2 HT 0.417000 1.00800 0 + 72357 TIP3 16031 TIP3 OH2 OT -0.834000 15.9994 0 + 72358 TIP3 16031 TIP3 H1 HT 0.417000 1.00800 0 + 72359 TIP3 16031 TIP3 H2 HT 0.417000 1.00800 0 + 72360 TIP3 16032 TIP3 OH2 OT -0.834000 15.9994 0 + 72361 TIP3 16032 TIP3 H1 HT 0.417000 1.00800 0 + 72362 TIP3 16032 TIP3 H2 HT 0.417000 1.00800 0 + 72363 TIP3 16033 TIP3 OH2 OT -0.834000 15.9994 0 + 72364 TIP3 16033 TIP3 H1 HT 0.417000 1.00800 0 + 72365 TIP3 16033 TIP3 H2 HT 0.417000 1.00800 0 + 72366 TIP3 16034 TIP3 OH2 OT -0.834000 15.9994 0 + 72367 TIP3 16034 TIP3 H1 HT 0.417000 1.00800 0 + 72368 TIP3 16034 TIP3 H2 HT 0.417000 1.00800 0 + 72369 TIP3 16035 TIP3 OH2 OT -0.834000 15.9994 0 + 72370 TIP3 16035 TIP3 H1 HT 0.417000 1.00800 0 + 72371 TIP3 16035 TIP3 H2 HT 0.417000 1.00800 0 + 72372 TIP3 16036 TIP3 OH2 OT -0.834000 15.9994 0 + 72373 TIP3 16036 TIP3 H1 HT 0.417000 1.00800 0 + 72374 TIP3 16036 TIP3 H2 HT 0.417000 1.00800 0 + 72375 TIP3 16037 TIP3 OH2 OT -0.834000 15.9994 0 + 72376 TIP3 16037 TIP3 H1 HT 0.417000 1.00800 0 + 72377 TIP3 16037 TIP3 H2 HT 0.417000 1.00800 0 + 72378 TIP3 16038 TIP3 OH2 OT -0.834000 15.9994 0 + 72379 TIP3 16038 TIP3 H1 HT 0.417000 1.00800 0 + 72380 TIP3 16038 TIP3 H2 HT 0.417000 1.00800 0 + 72381 TIP3 16039 TIP3 OH2 OT -0.834000 15.9994 0 + 72382 TIP3 16039 TIP3 H1 HT 0.417000 1.00800 0 + 72383 TIP3 16039 TIP3 H2 HT 0.417000 1.00800 0 + 72384 TIP3 16040 TIP3 OH2 OT -0.834000 15.9994 0 + 72385 TIP3 16040 TIP3 H1 HT 0.417000 1.00800 0 + 72386 TIP3 16040 TIP3 H2 HT 0.417000 1.00800 0 + 72387 TIP3 16041 TIP3 OH2 OT -0.834000 15.9994 0 + 72388 TIP3 16041 TIP3 H1 HT 0.417000 1.00800 0 + 72389 TIP3 16041 TIP3 H2 HT 0.417000 1.00800 0 + 72390 TIP3 16042 TIP3 OH2 OT -0.834000 15.9994 0 + 72391 TIP3 16042 TIP3 H1 HT 0.417000 1.00800 0 + 72392 TIP3 16042 TIP3 H2 HT 0.417000 1.00800 0 + 72393 TIP3 16043 TIP3 OH2 OT -0.834000 15.9994 0 + 72394 TIP3 16043 TIP3 H1 HT 0.417000 1.00800 0 + 72395 TIP3 16043 TIP3 H2 HT 0.417000 1.00800 0 + 72396 TIP3 16044 TIP3 OH2 OT -0.834000 15.9994 0 + 72397 TIP3 16044 TIP3 H1 HT 0.417000 1.00800 0 + 72398 TIP3 16044 TIP3 H2 HT 0.417000 1.00800 0 + 72399 TIP3 16045 TIP3 OH2 OT -0.834000 15.9994 0 + 72400 TIP3 16045 TIP3 H1 HT 0.417000 1.00800 0 + 72401 TIP3 16045 TIP3 H2 HT 0.417000 1.00800 0 + 72402 TIP3 16046 TIP3 OH2 OT -0.834000 15.9994 0 + 72403 TIP3 16046 TIP3 H1 HT 0.417000 1.00800 0 + 72404 TIP3 16046 TIP3 H2 HT 0.417000 1.00800 0 + 72405 TIP3 16047 TIP3 OH2 OT -0.834000 15.9994 0 + 72406 TIP3 16047 TIP3 H1 HT 0.417000 1.00800 0 + 72407 TIP3 16047 TIP3 H2 HT 0.417000 1.00800 0 + 72408 TIP3 16048 TIP3 OH2 OT -0.834000 15.9994 0 + 72409 TIP3 16048 TIP3 H1 HT 0.417000 1.00800 0 + 72410 TIP3 16048 TIP3 H2 HT 0.417000 1.00800 0 + 72411 TIP3 16049 TIP3 OH2 OT -0.834000 15.9994 0 + 72412 TIP3 16049 TIP3 H1 HT 0.417000 1.00800 0 + 72413 TIP3 16049 TIP3 H2 HT 0.417000 1.00800 0 + 72414 TIP3 16050 TIP3 OH2 OT -0.834000 15.9994 0 + 72415 TIP3 16050 TIP3 H1 HT 0.417000 1.00800 0 + 72416 TIP3 16050 TIP3 H2 HT 0.417000 1.00800 0 + 72417 TIP3 16051 TIP3 OH2 OT -0.834000 15.9994 0 + 72418 TIP3 16051 TIP3 H1 HT 0.417000 1.00800 0 + 72419 TIP3 16051 TIP3 H2 HT 0.417000 1.00800 0 + 72420 TIP3 16052 TIP3 OH2 OT -0.834000 15.9994 0 + 72421 TIP3 16052 TIP3 H1 HT 0.417000 1.00800 0 + 72422 TIP3 16052 TIP3 H2 HT 0.417000 1.00800 0 + 72423 TIP3 16053 TIP3 OH2 OT -0.834000 15.9994 0 + 72424 TIP3 16053 TIP3 H1 HT 0.417000 1.00800 0 + 72425 TIP3 16053 TIP3 H2 HT 0.417000 1.00800 0 + 72426 TIP3 16054 TIP3 OH2 OT -0.834000 15.9994 0 + 72427 TIP3 16054 TIP3 H1 HT 0.417000 1.00800 0 + 72428 TIP3 16054 TIP3 H2 HT 0.417000 1.00800 0 + 72429 TIP3 16055 TIP3 OH2 OT -0.834000 15.9994 0 + 72430 TIP3 16055 TIP3 H1 HT 0.417000 1.00800 0 + 72431 TIP3 16055 TIP3 H2 HT 0.417000 1.00800 0 + 72432 TIP3 16056 TIP3 OH2 OT -0.834000 15.9994 0 + 72433 TIP3 16056 TIP3 H1 HT 0.417000 1.00800 0 + 72434 TIP3 16056 TIP3 H2 HT 0.417000 1.00800 0 + 72435 TIP3 16057 TIP3 OH2 OT -0.834000 15.9994 0 + 72436 TIP3 16057 TIP3 H1 HT 0.417000 1.00800 0 + 72437 TIP3 16057 TIP3 H2 HT 0.417000 1.00800 0 + 72438 TIP3 16058 TIP3 OH2 OT -0.834000 15.9994 0 + 72439 TIP3 16058 TIP3 H1 HT 0.417000 1.00800 0 + 72440 TIP3 16058 TIP3 H2 HT 0.417000 1.00800 0 + 72441 TIP3 16059 TIP3 OH2 OT -0.834000 15.9994 0 + 72442 TIP3 16059 TIP3 H1 HT 0.417000 1.00800 0 + 72443 TIP3 16059 TIP3 H2 HT 0.417000 1.00800 0 + 72444 TIP3 16060 TIP3 OH2 OT -0.834000 15.9994 0 + 72445 TIP3 16060 TIP3 H1 HT 0.417000 1.00800 0 + 72446 TIP3 16060 TIP3 H2 HT 0.417000 1.00800 0 + 72447 TIP3 16061 TIP3 OH2 OT -0.834000 15.9994 0 + 72448 TIP3 16061 TIP3 H1 HT 0.417000 1.00800 0 + 72449 TIP3 16061 TIP3 H2 HT 0.417000 1.00800 0 + 72450 TIP3 16062 TIP3 OH2 OT -0.834000 15.9994 0 + 72451 TIP3 16062 TIP3 H1 HT 0.417000 1.00800 0 + 72452 TIP3 16062 TIP3 H2 HT 0.417000 1.00800 0 + 72453 TIP3 16063 TIP3 OH2 OT -0.834000 15.9994 0 + 72454 TIP3 16063 TIP3 H1 HT 0.417000 1.00800 0 + 72455 TIP3 16063 TIP3 H2 HT 0.417000 1.00800 0 + 72456 TIP3 16064 TIP3 OH2 OT -0.834000 15.9994 0 + 72457 TIP3 16064 TIP3 H1 HT 0.417000 1.00800 0 + 72458 TIP3 16064 TIP3 H2 HT 0.417000 1.00800 0 + 72459 TIP3 16065 TIP3 OH2 OT -0.834000 15.9994 0 + 72460 TIP3 16065 TIP3 H1 HT 0.417000 1.00800 0 + 72461 TIP3 16065 TIP3 H2 HT 0.417000 1.00800 0 + 72462 TIP3 16066 TIP3 OH2 OT -0.834000 15.9994 0 + 72463 TIP3 16066 TIP3 H1 HT 0.417000 1.00800 0 + 72464 TIP3 16066 TIP3 H2 HT 0.417000 1.00800 0 + 72465 TIP3 16067 TIP3 OH2 OT -0.834000 15.9994 0 + 72466 TIP3 16067 TIP3 H1 HT 0.417000 1.00800 0 + 72467 TIP3 16067 TIP3 H2 HT 0.417000 1.00800 0 + 72468 TIP3 16068 TIP3 OH2 OT -0.834000 15.9994 0 + 72469 TIP3 16068 TIP3 H1 HT 0.417000 1.00800 0 + 72470 TIP3 16068 TIP3 H2 HT 0.417000 1.00800 0 + 72471 TIP3 16069 TIP3 OH2 OT -0.834000 15.9994 0 + 72472 TIP3 16069 TIP3 H1 HT 0.417000 1.00800 0 + 72473 TIP3 16069 TIP3 H2 HT 0.417000 1.00800 0 + 72474 TIP3 16070 TIP3 OH2 OT -0.834000 15.9994 0 + 72475 TIP3 16070 TIP3 H1 HT 0.417000 1.00800 0 + 72476 TIP3 16070 TIP3 H2 HT 0.417000 1.00800 0 + 72477 TIP3 16071 TIP3 OH2 OT -0.834000 15.9994 0 + 72478 TIP3 16071 TIP3 H1 HT 0.417000 1.00800 0 + 72479 TIP3 16071 TIP3 H2 HT 0.417000 1.00800 0 + 72480 TIP3 16072 TIP3 OH2 OT -0.834000 15.9994 0 + 72481 TIP3 16072 TIP3 H1 HT 0.417000 1.00800 0 + 72482 TIP3 16072 TIP3 H2 HT 0.417000 1.00800 0 + 72483 TIP3 16073 TIP3 OH2 OT -0.834000 15.9994 0 + 72484 TIP3 16073 TIP3 H1 HT 0.417000 1.00800 0 + 72485 TIP3 16073 TIP3 H2 HT 0.417000 1.00800 0 + 72486 TIP3 16074 TIP3 OH2 OT -0.834000 15.9994 0 + 72487 TIP3 16074 TIP3 H1 HT 0.417000 1.00800 0 + 72488 TIP3 16074 TIP3 H2 HT 0.417000 1.00800 0 + 72489 TIP3 16075 TIP3 OH2 OT -0.834000 15.9994 0 + 72490 TIP3 16075 TIP3 H1 HT 0.417000 1.00800 0 + 72491 TIP3 16075 TIP3 H2 HT 0.417000 1.00800 0 + 72492 TIP3 16076 TIP3 OH2 OT -0.834000 15.9994 0 + 72493 TIP3 16076 TIP3 H1 HT 0.417000 1.00800 0 + 72494 TIP3 16076 TIP3 H2 HT 0.417000 1.00800 0 + 72495 TIP3 16077 TIP3 OH2 OT -0.834000 15.9994 0 + 72496 TIP3 16077 TIP3 H1 HT 0.417000 1.00800 0 + 72497 TIP3 16077 TIP3 H2 HT 0.417000 1.00800 0 + 72498 TIP3 16078 TIP3 OH2 OT -0.834000 15.9994 0 + 72499 TIP3 16078 TIP3 H1 HT 0.417000 1.00800 0 + 72500 TIP3 16078 TIP3 H2 HT 0.417000 1.00800 0 + 72501 TIP3 16079 TIP3 OH2 OT -0.834000 15.9994 0 + 72502 TIP3 16079 TIP3 H1 HT 0.417000 1.00800 0 + 72503 TIP3 16079 TIP3 H2 HT 0.417000 1.00800 0 + 72504 TIP3 16080 TIP3 OH2 OT -0.834000 15.9994 0 + 72505 TIP3 16080 TIP3 H1 HT 0.417000 1.00800 0 + 72506 TIP3 16080 TIP3 H2 HT 0.417000 1.00800 0 + 72507 TIP3 16081 TIP3 OH2 OT -0.834000 15.9994 0 + 72508 TIP3 16081 TIP3 H1 HT 0.417000 1.00800 0 + 72509 TIP3 16081 TIP3 H2 HT 0.417000 1.00800 0 + 72510 TIP3 16082 TIP3 OH2 OT -0.834000 15.9994 0 + 72511 TIP3 16082 TIP3 H1 HT 0.417000 1.00800 0 + 72512 TIP3 16082 TIP3 H2 HT 0.417000 1.00800 0 + 72513 TIP3 16083 TIP3 OH2 OT -0.834000 15.9994 0 + 72514 TIP3 16083 TIP3 H1 HT 0.417000 1.00800 0 + 72515 TIP3 16083 TIP3 H2 HT 0.417000 1.00800 0 + 72516 TIP3 16084 TIP3 OH2 OT -0.834000 15.9994 0 + 72517 TIP3 16084 TIP3 H1 HT 0.417000 1.00800 0 + 72518 TIP3 16084 TIP3 H2 HT 0.417000 1.00800 0 + 72519 TIP3 16085 TIP3 OH2 OT -0.834000 15.9994 0 + 72520 TIP3 16085 TIP3 H1 HT 0.417000 1.00800 0 + 72521 TIP3 16085 TIP3 H2 HT 0.417000 1.00800 0 + 72522 TIP3 16086 TIP3 OH2 OT -0.834000 15.9994 0 + 72523 TIP3 16086 TIP3 H1 HT 0.417000 1.00800 0 + 72524 TIP3 16086 TIP3 H2 HT 0.417000 1.00800 0 + 72525 TIP3 16087 TIP3 OH2 OT -0.834000 15.9994 0 + 72526 TIP3 16087 TIP3 H1 HT 0.417000 1.00800 0 + 72527 TIP3 16087 TIP3 H2 HT 0.417000 1.00800 0 + 72528 TIP3 16088 TIP3 OH2 OT -0.834000 15.9994 0 + 72529 TIP3 16088 TIP3 H1 HT 0.417000 1.00800 0 + 72530 TIP3 16088 TIP3 H2 HT 0.417000 1.00800 0 + 72531 TIP3 16089 TIP3 OH2 OT -0.834000 15.9994 0 + 72532 TIP3 16089 TIP3 H1 HT 0.417000 1.00800 0 + 72533 TIP3 16089 TIP3 H2 HT 0.417000 1.00800 0 + 72534 TIP3 16090 TIP3 OH2 OT -0.834000 15.9994 0 + 72535 TIP3 16090 TIP3 H1 HT 0.417000 1.00800 0 + 72536 TIP3 16090 TIP3 H2 HT 0.417000 1.00800 0 + 72537 TIP3 16091 TIP3 OH2 OT -0.834000 15.9994 0 + 72538 TIP3 16091 TIP3 H1 HT 0.417000 1.00800 0 + 72539 TIP3 16091 TIP3 H2 HT 0.417000 1.00800 0 + 72540 TIP3 16092 TIP3 OH2 OT -0.834000 15.9994 0 + 72541 TIP3 16092 TIP3 H1 HT 0.417000 1.00800 0 + 72542 TIP3 16092 TIP3 H2 HT 0.417000 1.00800 0 + 72543 TIP3 16093 TIP3 OH2 OT -0.834000 15.9994 0 + 72544 TIP3 16093 TIP3 H1 HT 0.417000 1.00800 0 + 72545 TIP3 16093 TIP3 H2 HT 0.417000 1.00800 0 + 72546 TIP3 16094 TIP3 OH2 OT -0.834000 15.9994 0 + 72547 TIP3 16094 TIP3 H1 HT 0.417000 1.00800 0 + 72548 TIP3 16094 TIP3 H2 HT 0.417000 1.00800 0 + 72549 TIP3 16095 TIP3 OH2 OT -0.834000 15.9994 0 + 72550 TIP3 16095 TIP3 H1 HT 0.417000 1.00800 0 + 72551 TIP3 16095 TIP3 H2 HT 0.417000 1.00800 0 + 72552 TIP3 16096 TIP3 OH2 OT -0.834000 15.9994 0 + 72553 TIP3 16096 TIP3 H1 HT 0.417000 1.00800 0 + 72554 TIP3 16096 TIP3 H2 HT 0.417000 1.00800 0 + 72555 TIP3 16097 TIP3 OH2 OT -0.834000 15.9994 0 + 72556 TIP3 16097 TIP3 H1 HT 0.417000 1.00800 0 + 72557 TIP3 16097 TIP3 H2 HT 0.417000 1.00800 0 + 72558 TIP3 16098 TIP3 OH2 OT -0.834000 15.9994 0 + 72559 TIP3 16098 TIP3 H1 HT 0.417000 1.00800 0 + 72560 TIP3 16098 TIP3 H2 HT 0.417000 1.00800 0 + 72561 TIP3 16099 TIP3 OH2 OT -0.834000 15.9994 0 + 72562 TIP3 16099 TIP3 H1 HT 0.417000 1.00800 0 + 72563 TIP3 16099 TIP3 H2 HT 0.417000 1.00800 0 + 72564 TIP3 16100 TIP3 OH2 OT -0.834000 15.9994 0 + 72565 TIP3 16100 TIP3 H1 HT 0.417000 1.00800 0 + 72566 TIP3 16100 TIP3 H2 HT 0.417000 1.00800 0 + 72567 TIP3 16101 TIP3 OH2 OT -0.834000 15.9994 0 + 72568 TIP3 16101 TIP3 H1 HT 0.417000 1.00800 0 + 72569 TIP3 16101 TIP3 H2 HT 0.417000 1.00800 0 + 72570 TIP3 16102 TIP3 OH2 OT -0.834000 15.9994 0 + 72571 TIP3 16102 TIP3 H1 HT 0.417000 1.00800 0 + 72572 TIP3 16102 TIP3 H2 HT 0.417000 1.00800 0 + 72573 TIP3 16103 TIP3 OH2 OT -0.834000 15.9994 0 + 72574 TIP3 16103 TIP3 H1 HT 0.417000 1.00800 0 + 72575 TIP3 16103 TIP3 H2 HT 0.417000 1.00800 0 + 72576 TIP3 16104 TIP3 OH2 OT -0.834000 15.9994 0 + 72577 TIP3 16104 TIP3 H1 HT 0.417000 1.00800 0 + 72578 TIP3 16104 TIP3 H2 HT 0.417000 1.00800 0 + 72579 TIP3 16105 TIP3 OH2 OT -0.834000 15.9994 0 + 72580 TIP3 16105 TIP3 H1 HT 0.417000 1.00800 0 + 72581 TIP3 16105 TIP3 H2 HT 0.417000 1.00800 0 + 72582 TIP3 16106 TIP3 OH2 OT -0.834000 15.9994 0 + 72583 TIP3 16106 TIP3 H1 HT 0.417000 1.00800 0 + 72584 TIP3 16106 TIP3 H2 HT 0.417000 1.00800 0 + 72585 TIP3 16107 TIP3 OH2 OT -0.834000 15.9994 0 + 72586 TIP3 16107 TIP3 H1 HT 0.417000 1.00800 0 + 72587 TIP3 16107 TIP3 H2 HT 0.417000 1.00800 0 + 72588 TIP3 16108 TIP3 OH2 OT -0.834000 15.9994 0 + 72589 TIP3 16108 TIP3 H1 HT 0.417000 1.00800 0 + 72590 TIP3 16108 TIP3 H2 HT 0.417000 1.00800 0 + 72591 TIP3 16109 TIP3 OH2 OT -0.834000 15.9994 0 + 72592 TIP3 16109 TIP3 H1 HT 0.417000 1.00800 0 + 72593 TIP3 16109 TIP3 H2 HT 0.417000 1.00800 0 + 72594 TIP3 16110 TIP3 OH2 OT -0.834000 15.9994 0 + 72595 TIP3 16110 TIP3 H1 HT 0.417000 1.00800 0 + 72596 TIP3 16110 TIP3 H2 HT 0.417000 1.00800 0 + 72597 TIP3 16111 TIP3 OH2 OT -0.834000 15.9994 0 + 72598 TIP3 16111 TIP3 H1 HT 0.417000 1.00800 0 + 72599 TIP3 16111 TIP3 H2 HT 0.417000 1.00800 0 + 72600 TIP3 16112 TIP3 OH2 OT -0.834000 15.9994 0 + 72601 TIP3 16112 TIP3 H1 HT 0.417000 1.00800 0 + 72602 TIP3 16112 TIP3 H2 HT 0.417000 1.00800 0 + 72603 TIP3 16113 TIP3 OH2 OT -0.834000 15.9994 0 + 72604 TIP3 16113 TIP3 H1 HT 0.417000 1.00800 0 + 72605 TIP3 16113 TIP3 H2 HT 0.417000 1.00800 0 + 72606 TIP3 16114 TIP3 OH2 OT -0.834000 15.9994 0 + 72607 TIP3 16114 TIP3 H1 HT 0.417000 1.00800 0 + 72608 TIP3 16114 TIP3 H2 HT 0.417000 1.00800 0 + 72609 TIP3 16115 TIP3 OH2 OT -0.834000 15.9994 0 + 72610 TIP3 16115 TIP3 H1 HT 0.417000 1.00800 0 + 72611 TIP3 16115 TIP3 H2 HT 0.417000 1.00800 0 + 72612 TIP3 16116 TIP3 OH2 OT -0.834000 15.9994 0 + 72613 TIP3 16116 TIP3 H1 HT 0.417000 1.00800 0 + 72614 TIP3 16116 TIP3 H2 HT 0.417000 1.00800 0 + 72615 TIP3 16117 TIP3 OH2 OT -0.834000 15.9994 0 + 72616 TIP3 16117 TIP3 H1 HT 0.417000 1.00800 0 + 72617 TIP3 16117 TIP3 H2 HT 0.417000 1.00800 0 + 72618 TIP3 16118 TIP3 OH2 OT -0.834000 15.9994 0 + 72619 TIP3 16118 TIP3 H1 HT 0.417000 1.00800 0 + 72620 TIP3 16118 TIP3 H2 HT 0.417000 1.00800 0 + 72621 TIP3 16119 TIP3 OH2 OT -0.834000 15.9994 0 + 72622 TIP3 16119 TIP3 H1 HT 0.417000 1.00800 0 + 72623 TIP3 16119 TIP3 H2 HT 0.417000 1.00800 0 + 72624 TIP3 16120 TIP3 OH2 OT -0.834000 15.9994 0 + 72625 TIP3 16120 TIP3 H1 HT 0.417000 1.00800 0 + 72626 TIP3 16120 TIP3 H2 HT 0.417000 1.00800 0 + 72627 TIP3 16121 TIP3 OH2 OT -0.834000 15.9994 0 + 72628 TIP3 16121 TIP3 H1 HT 0.417000 1.00800 0 + 72629 TIP3 16121 TIP3 H2 HT 0.417000 1.00800 0 + 72630 TIP3 16122 TIP3 OH2 OT -0.834000 15.9994 0 + 72631 TIP3 16122 TIP3 H1 HT 0.417000 1.00800 0 + 72632 TIP3 16122 TIP3 H2 HT 0.417000 1.00800 0 + 72633 TIP3 16123 TIP3 OH2 OT -0.834000 15.9994 0 + 72634 TIP3 16123 TIP3 H1 HT 0.417000 1.00800 0 + 72635 TIP3 16123 TIP3 H2 HT 0.417000 1.00800 0 + 72636 TIP3 16124 TIP3 OH2 OT -0.834000 15.9994 0 + 72637 TIP3 16124 TIP3 H1 HT 0.417000 1.00800 0 + 72638 TIP3 16124 TIP3 H2 HT 0.417000 1.00800 0 + 72639 TIP3 16125 TIP3 OH2 OT -0.834000 15.9994 0 + 72640 TIP3 16125 TIP3 H1 HT 0.417000 1.00800 0 + 72641 TIP3 16125 TIP3 H2 HT 0.417000 1.00800 0 + 72642 TIP3 16126 TIP3 OH2 OT -0.834000 15.9994 0 + 72643 TIP3 16126 TIP3 H1 HT 0.417000 1.00800 0 + 72644 TIP3 16126 TIP3 H2 HT 0.417000 1.00800 0 + 72645 TIP3 16127 TIP3 OH2 OT -0.834000 15.9994 0 + 72646 TIP3 16127 TIP3 H1 HT 0.417000 1.00800 0 + 72647 TIP3 16127 TIP3 H2 HT 0.417000 1.00800 0 + 72648 TIP3 16128 TIP3 OH2 OT -0.834000 15.9994 0 + 72649 TIP3 16128 TIP3 H1 HT 0.417000 1.00800 0 + 72650 TIP3 16128 TIP3 H2 HT 0.417000 1.00800 0 + 72651 TIP3 16129 TIP3 OH2 OT -0.834000 15.9994 0 + 72652 TIP3 16129 TIP3 H1 HT 0.417000 1.00800 0 + 72653 TIP3 16129 TIP3 H2 HT 0.417000 1.00800 0 + 72654 TIP3 16130 TIP3 OH2 OT -0.834000 15.9994 0 + 72655 TIP3 16130 TIP3 H1 HT 0.417000 1.00800 0 + 72656 TIP3 16130 TIP3 H2 HT 0.417000 1.00800 0 + 72657 TIP3 16131 TIP3 OH2 OT -0.834000 15.9994 0 + 72658 TIP3 16131 TIP3 H1 HT 0.417000 1.00800 0 + 72659 TIP3 16131 TIP3 H2 HT 0.417000 1.00800 0 + 72660 TIP3 16132 TIP3 OH2 OT -0.834000 15.9994 0 + 72661 TIP3 16132 TIP3 H1 HT 0.417000 1.00800 0 + 72662 TIP3 16132 TIP3 H2 HT 0.417000 1.00800 0 + 72663 TIP3 16133 TIP3 OH2 OT -0.834000 15.9994 0 + 72664 TIP3 16133 TIP3 H1 HT 0.417000 1.00800 0 + 72665 TIP3 16133 TIP3 H2 HT 0.417000 1.00800 0 + 72666 TIP3 16134 TIP3 OH2 OT -0.834000 15.9994 0 + 72667 TIP3 16134 TIP3 H1 HT 0.417000 1.00800 0 + 72668 TIP3 16134 TIP3 H2 HT 0.417000 1.00800 0 + 72669 TIP3 16135 TIP3 OH2 OT -0.834000 15.9994 0 + 72670 TIP3 16135 TIP3 H1 HT 0.417000 1.00800 0 + 72671 TIP3 16135 TIP3 H2 HT 0.417000 1.00800 0 + 72672 TIP3 16136 TIP3 OH2 OT -0.834000 15.9994 0 + 72673 TIP3 16136 TIP3 H1 HT 0.417000 1.00800 0 + 72674 TIP3 16136 TIP3 H2 HT 0.417000 1.00800 0 + 72675 TIP3 16137 TIP3 OH2 OT -0.834000 15.9994 0 + 72676 TIP3 16137 TIP3 H1 HT 0.417000 1.00800 0 + 72677 TIP3 16137 TIP3 H2 HT 0.417000 1.00800 0 + 72678 TIP3 16138 TIP3 OH2 OT -0.834000 15.9994 0 + 72679 TIP3 16138 TIP3 H1 HT 0.417000 1.00800 0 + 72680 TIP3 16138 TIP3 H2 HT 0.417000 1.00800 0 + 72681 TIP3 16139 TIP3 OH2 OT -0.834000 15.9994 0 + 72682 TIP3 16139 TIP3 H1 HT 0.417000 1.00800 0 + 72683 TIP3 16139 TIP3 H2 HT 0.417000 1.00800 0 + 72684 TIP3 16140 TIP3 OH2 OT -0.834000 15.9994 0 + 72685 TIP3 16140 TIP3 H1 HT 0.417000 1.00800 0 + 72686 TIP3 16140 TIP3 H2 HT 0.417000 1.00800 0 + 72687 TIP3 16141 TIP3 OH2 OT -0.834000 15.9994 0 + 72688 TIP3 16141 TIP3 H1 HT 0.417000 1.00800 0 + 72689 TIP3 16141 TIP3 H2 HT 0.417000 1.00800 0 + 72690 TIP3 16142 TIP3 OH2 OT -0.834000 15.9994 0 + 72691 TIP3 16142 TIP3 H1 HT 0.417000 1.00800 0 + 72692 TIP3 16142 TIP3 H2 HT 0.417000 1.00800 0 + 72693 TIP3 16143 TIP3 OH2 OT -0.834000 15.9994 0 + 72694 TIP3 16143 TIP3 H1 HT 0.417000 1.00800 0 + 72695 TIP3 16143 TIP3 H2 HT 0.417000 1.00800 0 + 72696 TIP3 16144 TIP3 OH2 OT -0.834000 15.9994 0 + 72697 TIP3 16144 TIP3 H1 HT 0.417000 1.00800 0 + 72698 TIP3 16144 TIP3 H2 HT 0.417000 1.00800 0 + 72699 TIP3 16145 TIP3 OH2 OT -0.834000 15.9994 0 + 72700 TIP3 16145 TIP3 H1 HT 0.417000 1.00800 0 + 72701 TIP3 16145 TIP3 H2 HT 0.417000 1.00800 0 + 72702 TIP3 16146 TIP3 OH2 OT -0.834000 15.9994 0 + 72703 TIP3 16146 TIP3 H1 HT 0.417000 1.00800 0 + 72704 TIP3 16146 TIP3 H2 HT 0.417000 1.00800 0 + 72705 TIP3 16147 TIP3 OH2 OT -0.834000 15.9994 0 + 72706 TIP3 16147 TIP3 H1 HT 0.417000 1.00800 0 + 72707 TIP3 16147 TIP3 H2 HT 0.417000 1.00800 0 + 72708 TIP3 16148 TIP3 OH2 OT -0.834000 15.9994 0 + 72709 TIP3 16148 TIP3 H1 HT 0.417000 1.00800 0 + 72710 TIP3 16148 TIP3 H2 HT 0.417000 1.00800 0 + 72711 TIP3 16149 TIP3 OH2 OT -0.834000 15.9994 0 + 72712 TIP3 16149 TIP3 H1 HT 0.417000 1.00800 0 + 72713 TIP3 16149 TIP3 H2 HT 0.417000 1.00800 0 + 72714 TIP3 16150 TIP3 OH2 OT -0.834000 15.9994 0 + 72715 TIP3 16150 TIP3 H1 HT 0.417000 1.00800 0 + 72716 TIP3 16150 TIP3 H2 HT 0.417000 1.00800 0 + 72717 TIP3 16151 TIP3 OH2 OT -0.834000 15.9994 0 + 72718 TIP3 16151 TIP3 H1 HT 0.417000 1.00800 0 + 72719 TIP3 16151 TIP3 H2 HT 0.417000 1.00800 0 + 72720 TIP3 16152 TIP3 OH2 OT -0.834000 15.9994 0 + 72721 TIP3 16152 TIP3 H1 HT 0.417000 1.00800 0 + 72722 TIP3 16152 TIP3 H2 HT 0.417000 1.00800 0 + 72723 TIP3 16153 TIP3 OH2 OT -0.834000 15.9994 0 + 72724 TIP3 16153 TIP3 H1 HT 0.417000 1.00800 0 + 72725 TIP3 16153 TIP3 H2 HT 0.417000 1.00800 0 + 72726 TIP3 16154 TIP3 OH2 OT -0.834000 15.9994 0 + 72727 TIP3 16154 TIP3 H1 HT 0.417000 1.00800 0 + 72728 TIP3 16154 TIP3 H2 HT 0.417000 1.00800 0 + 72729 TIP3 16155 TIP3 OH2 OT -0.834000 15.9994 0 + 72730 TIP3 16155 TIP3 H1 HT 0.417000 1.00800 0 + 72731 TIP3 16155 TIP3 H2 HT 0.417000 1.00800 0 + 72732 TIP3 16156 TIP3 OH2 OT -0.834000 15.9994 0 + 72733 TIP3 16156 TIP3 H1 HT 0.417000 1.00800 0 + 72734 TIP3 16156 TIP3 H2 HT 0.417000 1.00800 0 + 72735 TIP3 16157 TIP3 OH2 OT -0.834000 15.9994 0 + 72736 TIP3 16157 TIP3 H1 HT 0.417000 1.00800 0 + 72737 TIP3 16157 TIP3 H2 HT 0.417000 1.00800 0 + 72738 TIP3 16158 TIP3 OH2 OT -0.834000 15.9994 0 + 72739 TIP3 16158 TIP3 H1 HT 0.417000 1.00800 0 + 72740 TIP3 16158 TIP3 H2 HT 0.417000 1.00800 0 + 72741 TIP3 16159 TIP3 OH2 OT -0.834000 15.9994 0 + 72742 TIP3 16159 TIP3 H1 HT 0.417000 1.00800 0 + 72743 TIP3 16159 TIP3 H2 HT 0.417000 1.00800 0 + 72744 TIP3 16160 TIP3 OH2 OT -0.834000 15.9994 0 + 72745 TIP3 16160 TIP3 H1 HT 0.417000 1.00800 0 + 72746 TIP3 16160 TIP3 H2 HT 0.417000 1.00800 0 + 72747 TIP3 16161 TIP3 OH2 OT -0.834000 15.9994 0 + 72748 TIP3 16161 TIP3 H1 HT 0.417000 1.00800 0 + 72749 TIP3 16161 TIP3 H2 HT 0.417000 1.00800 0 + 72750 TIP3 16162 TIP3 OH2 OT -0.834000 15.9994 0 + 72751 TIP3 16162 TIP3 H1 HT 0.417000 1.00800 0 + 72752 TIP3 16162 TIP3 H2 HT 0.417000 1.00800 0 + 72753 TIP3 16163 TIP3 OH2 OT -0.834000 15.9994 0 + 72754 TIP3 16163 TIP3 H1 HT 0.417000 1.00800 0 + 72755 TIP3 16163 TIP3 H2 HT 0.417000 1.00800 0 + 72756 TIP3 16164 TIP3 OH2 OT -0.834000 15.9994 0 + 72757 TIP3 16164 TIP3 H1 HT 0.417000 1.00800 0 + 72758 TIP3 16164 TIP3 H2 HT 0.417000 1.00800 0 + 72759 TIP3 16165 TIP3 OH2 OT -0.834000 15.9994 0 + 72760 TIP3 16165 TIP3 H1 HT 0.417000 1.00800 0 + 72761 TIP3 16165 TIP3 H2 HT 0.417000 1.00800 0 + 72762 TIP3 16166 TIP3 OH2 OT -0.834000 15.9994 0 + 72763 TIP3 16166 TIP3 H1 HT 0.417000 1.00800 0 + 72764 TIP3 16166 TIP3 H2 HT 0.417000 1.00800 0 + 72765 TIP3 16167 TIP3 OH2 OT -0.834000 15.9994 0 + 72766 TIP3 16167 TIP3 H1 HT 0.417000 1.00800 0 + 72767 TIP3 16167 TIP3 H2 HT 0.417000 1.00800 0 + 72768 TIP3 16168 TIP3 OH2 OT -0.834000 15.9994 0 + 72769 TIP3 16168 TIP3 H1 HT 0.417000 1.00800 0 + 72770 TIP3 16168 TIP3 H2 HT 0.417000 1.00800 0 + 72771 TIP3 16169 TIP3 OH2 OT -0.834000 15.9994 0 + 72772 TIP3 16169 TIP3 H1 HT 0.417000 1.00800 0 + 72773 TIP3 16169 TIP3 H2 HT 0.417000 1.00800 0 + 72774 TIP3 16170 TIP3 OH2 OT -0.834000 15.9994 0 + 72775 TIP3 16170 TIP3 H1 HT 0.417000 1.00800 0 + 72776 TIP3 16170 TIP3 H2 HT 0.417000 1.00800 0 + 72777 TIP3 16171 TIP3 OH2 OT -0.834000 15.9994 0 + 72778 TIP3 16171 TIP3 H1 HT 0.417000 1.00800 0 + 72779 TIP3 16171 TIP3 H2 HT 0.417000 1.00800 0 + 72780 TIP3 16172 TIP3 OH2 OT -0.834000 15.9994 0 + 72781 TIP3 16172 TIP3 H1 HT 0.417000 1.00800 0 + 72782 TIP3 16172 TIP3 H2 HT 0.417000 1.00800 0 + 72783 TIP3 16173 TIP3 OH2 OT -0.834000 15.9994 0 + 72784 TIP3 16173 TIP3 H1 HT 0.417000 1.00800 0 + 72785 TIP3 16173 TIP3 H2 HT 0.417000 1.00800 0 + 72786 TIP3 16174 TIP3 OH2 OT -0.834000 15.9994 0 + 72787 TIP3 16174 TIP3 H1 HT 0.417000 1.00800 0 + 72788 TIP3 16174 TIP3 H2 HT 0.417000 1.00800 0 + 72789 TIP3 16175 TIP3 OH2 OT -0.834000 15.9994 0 + 72790 TIP3 16175 TIP3 H1 HT 0.417000 1.00800 0 + 72791 TIP3 16175 TIP3 H2 HT 0.417000 1.00800 0 + 72792 TIP3 16176 TIP3 OH2 OT -0.834000 15.9994 0 + 72793 TIP3 16176 TIP3 H1 HT 0.417000 1.00800 0 + 72794 TIP3 16176 TIP3 H2 HT 0.417000 1.00800 0 + 72795 TIP3 16177 TIP3 OH2 OT -0.834000 15.9994 0 + 72796 TIP3 16177 TIP3 H1 HT 0.417000 1.00800 0 + 72797 TIP3 16177 TIP3 H2 HT 0.417000 1.00800 0 + 72798 TIP3 16178 TIP3 OH2 OT -0.834000 15.9994 0 + 72799 TIP3 16178 TIP3 H1 HT 0.417000 1.00800 0 + 72800 TIP3 16178 TIP3 H2 HT 0.417000 1.00800 0 + 72801 TIP3 16179 TIP3 OH2 OT -0.834000 15.9994 0 + 72802 TIP3 16179 TIP3 H1 HT 0.417000 1.00800 0 + 72803 TIP3 16179 TIP3 H2 HT 0.417000 1.00800 0 + 72804 TIP3 16180 TIP3 OH2 OT -0.834000 15.9994 0 + 72805 TIP3 16180 TIP3 H1 HT 0.417000 1.00800 0 + 72806 TIP3 16180 TIP3 H2 HT 0.417000 1.00800 0 + 72807 TIP3 16181 TIP3 OH2 OT -0.834000 15.9994 0 + 72808 TIP3 16181 TIP3 H1 HT 0.417000 1.00800 0 + 72809 TIP3 16181 TIP3 H2 HT 0.417000 1.00800 0 + 72810 TIP3 16182 TIP3 OH2 OT -0.834000 15.9994 0 + 72811 TIP3 16182 TIP3 H1 HT 0.417000 1.00800 0 + 72812 TIP3 16182 TIP3 H2 HT 0.417000 1.00800 0 + 72813 TIP3 16183 TIP3 OH2 OT -0.834000 15.9994 0 + 72814 TIP3 16183 TIP3 H1 HT 0.417000 1.00800 0 + 72815 TIP3 16183 TIP3 H2 HT 0.417000 1.00800 0 + 72816 TIP3 16184 TIP3 OH2 OT -0.834000 15.9994 0 + 72817 TIP3 16184 TIP3 H1 HT 0.417000 1.00800 0 + 72818 TIP3 16184 TIP3 H2 HT 0.417000 1.00800 0 + 72819 TIP3 16185 TIP3 OH2 OT -0.834000 15.9994 0 + 72820 TIP3 16185 TIP3 H1 HT 0.417000 1.00800 0 + 72821 TIP3 16185 TIP3 H2 HT 0.417000 1.00800 0 + 72822 TIP3 16186 TIP3 OH2 OT -0.834000 15.9994 0 + 72823 TIP3 16186 TIP3 H1 HT 0.417000 1.00800 0 + 72824 TIP3 16186 TIP3 H2 HT 0.417000 1.00800 0 + 72825 TIP3 16187 TIP3 OH2 OT -0.834000 15.9994 0 + 72826 TIP3 16187 TIP3 H1 HT 0.417000 1.00800 0 + 72827 TIP3 16187 TIP3 H2 HT 0.417000 1.00800 0 + 72828 TIP3 16188 TIP3 OH2 OT -0.834000 15.9994 0 + 72829 TIP3 16188 TIP3 H1 HT 0.417000 1.00800 0 + 72830 TIP3 16188 TIP3 H2 HT 0.417000 1.00800 0 + 72831 TIP3 16189 TIP3 OH2 OT -0.834000 15.9994 0 + 72832 TIP3 16189 TIP3 H1 HT 0.417000 1.00800 0 + 72833 TIP3 16189 TIP3 H2 HT 0.417000 1.00800 0 + 72834 TIP3 16190 TIP3 OH2 OT -0.834000 15.9994 0 + 72835 TIP3 16190 TIP3 H1 HT 0.417000 1.00800 0 + 72836 TIP3 16190 TIP3 H2 HT 0.417000 1.00800 0 + 72837 TIP3 16191 TIP3 OH2 OT -0.834000 15.9994 0 + 72838 TIP3 16191 TIP3 H1 HT 0.417000 1.00800 0 + 72839 TIP3 16191 TIP3 H2 HT 0.417000 1.00800 0 + 72840 TIP3 16192 TIP3 OH2 OT -0.834000 15.9994 0 + 72841 TIP3 16192 TIP3 H1 HT 0.417000 1.00800 0 + 72842 TIP3 16192 TIP3 H2 HT 0.417000 1.00800 0 + 72843 TIP3 16193 TIP3 OH2 OT -0.834000 15.9994 0 + 72844 TIP3 16193 TIP3 H1 HT 0.417000 1.00800 0 + 72845 TIP3 16193 TIP3 H2 HT 0.417000 1.00800 0 + 72846 TIP3 16194 TIP3 OH2 OT -0.834000 15.9994 0 + 72847 TIP3 16194 TIP3 H1 HT 0.417000 1.00800 0 + 72848 TIP3 16194 TIP3 H2 HT 0.417000 1.00800 0 + 72849 TIP3 16195 TIP3 OH2 OT -0.834000 15.9994 0 + 72850 TIP3 16195 TIP3 H1 HT 0.417000 1.00800 0 + 72851 TIP3 16195 TIP3 H2 HT 0.417000 1.00800 0 + 72852 TIP3 16196 TIP3 OH2 OT -0.834000 15.9994 0 + 72853 TIP3 16196 TIP3 H1 HT 0.417000 1.00800 0 + 72854 TIP3 16196 TIP3 H2 HT 0.417000 1.00800 0 + 72855 TIP3 16197 TIP3 OH2 OT -0.834000 15.9994 0 + 72856 TIP3 16197 TIP3 H1 HT 0.417000 1.00800 0 + 72857 TIP3 16197 TIP3 H2 HT 0.417000 1.00800 0 + 72858 TIP3 16198 TIP3 OH2 OT -0.834000 15.9994 0 + 72859 TIP3 16198 TIP3 H1 HT 0.417000 1.00800 0 + 72860 TIP3 16198 TIP3 H2 HT 0.417000 1.00800 0 + 72861 TIP3 16199 TIP3 OH2 OT -0.834000 15.9994 0 + 72862 TIP3 16199 TIP3 H1 HT 0.417000 1.00800 0 + 72863 TIP3 16199 TIP3 H2 HT 0.417000 1.00800 0 + 72864 TIP3 16200 TIP3 OH2 OT -0.834000 15.9994 0 + 72865 TIP3 16200 TIP3 H1 HT 0.417000 1.00800 0 + 72866 TIP3 16200 TIP3 H2 HT 0.417000 1.00800 0 + 72867 TIP3 16201 TIP3 OH2 OT -0.834000 15.9994 0 + 72868 TIP3 16201 TIP3 H1 HT 0.417000 1.00800 0 + 72869 TIP3 16201 TIP3 H2 HT 0.417000 1.00800 0 + 72870 TIP3 16202 TIP3 OH2 OT -0.834000 15.9994 0 + 72871 TIP3 16202 TIP3 H1 HT 0.417000 1.00800 0 + 72872 TIP3 16202 TIP3 H2 HT 0.417000 1.00800 0 + 72873 TIP3 16203 TIP3 OH2 OT -0.834000 15.9994 0 + 72874 TIP3 16203 TIP3 H1 HT 0.417000 1.00800 0 + 72875 TIP3 16203 TIP3 H2 HT 0.417000 1.00800 0 + 72876 TIP3 16204 TIP3 OH2 OT -0.834000 15.9994 0 + 72877 TIP3 16204 TIP3 H1 HT 0.417000 1.00800 0 + 72878 TIP3 16204 TIP3 H2 HT 0.417000 1.00800 0 + 72879 TIP3 16205 TIP3 OH2 OT -0.834000 15.9994 0 + 72880 TIP3 16205 TIP3 H1 HT 0.417000 1.00800 0 + 72881 TIP3 16205 TIP3 H2 HT 0.417000 1.00800 0 + 72882 TIP3 16206 TIP3 OH2 OT -0.834000 15.9994 0 + 72883 TIP3 16206 TIP3 H1 HT 0.417000 1.00800 0 + 72884 TIP3 16206 TIP3 H2 HT 0.417000 1.00800 0 + 72885 TIP3 16207 TIP3 OH2 OT -0.834000 15.9994 0 + 72886 TIP3 16207 TIP3 H1 HT 0.417000 1.00800 0 + 72887 TIP3 16207 TIP3 H2 HT 0.417000 1.00800 0 + 72888 TIP3 16208 TIP3 OH2 OT -0.834000 15.9994 0 + 72889 TIP3 16208 TIP3 H1 HT 0.417000 1.00800 0 + 72890 TIP3 16208 TIP3 H2 HT 0.417000 1.00800 0 + 72891 TIP3 16209 TIP3 OH2 OT -0.834000 15.9994 0 + 72892 TIP3 16209 TIP3 H1 HT 0.417000 1.00800 0 + 72893 TIP3 16209 TIP3 H2 HT 0.417000 1.00800 0 + 72894 TIP3 16210 TIP3 OH2 OT -0.834000 15.9994 0 + 72895 TIP3 16210 TIP3 H1 HT 0.417000 1.00800 0 + 72896 TIP3 16210 TIP3 H2 HT 0.417000 1.00800 0 + 72897 TIP3 16211 TIP3 OH2 OT -0.834000 15.9994 0 + 72898 TIP3 16211 TIP3 H1 HT 0.417000 1.00800 0 + 72899 TIP3 16211 TIP3 H2 HT 0.417000 1.00800 0 + 72900 TIP3 16212 TIP3 OH2 OT -0.834000 15.9994 0 + 72901 TIP3 16212 TIP3 H1 HT 0.417000 1.00800 0 + 72902 TIP3 16212 TIP3 H2 HT 0.417000 1.00800 0 + 72903 TIP3 16213 TIP3 OH2 OT -0.834000 15.9994 0 + 72904 TIP3 16213 TIP3 H1 HT 0.417000 1.00800 0 + 72905 TIP3 16213 TIP3 H2 HT 0.417000 1.00800 0 + 72906 TIP3 16214 TIP3 OH2 OT -0.834000 15.9994 0 + 72907 TIP3 16214 TIP3 H1 HT 0.417000 1.00800 0 + 72908 TIP3 16214 TIP3 H2 HT 0.417000 1.00800 0 + 72909 TIP3 16215 TIP3 OH2 OT -0.834000 15.9994 0 + 72910 TIP3 16215 TIP3 H1 HT 0.417000 1.00800 0 + 72911 TIP3 16215 TIP3 H2 HT 0.417000 1.00800 0 + 72912 TIP3 16216 TIP3 OH2 OT -0.834000 15.9994 0 + 72913 TIP3 16216 TIP3 H1 HT 0.417000 1.00800 0 + 72914 TIP3 16216 TIP3 H2 HT 0.417000 1.00800 0 + 72915 TIP3 16217 TIP3 OH2 OT -0.834000 15.9994 0 + 72916 TIP3 16217 TIP3 H1 HT 0.417000 1.00800 0 + 72917 TIP3 16217 TIP3 H2 HT 0.417000 1.00800 0 + 72918 TIP3 16218 TIP3 OH2 OT -0.834000 15.9994 0 + 72919 TIP3 16218 TIP3 H1 HT 0.417000 1.00800 0 + 72920 TIP3 16218 TIP3 H2 HT 0.417000 1.00800 0 + 72921 TIP3 16219 TIP3 OH2 OT -0.834000 15.9994 0 + 72922 TIP3 16219 TIP3 H1 HT 0.417000 1.00800 0 + 72923 TIP3 16219 TIP3 H2 HT 0.417000 1.00800 0 + 72924 TIP3 16220 TIP3 OH2 OT -0.834000 15.9994 0 + 72925 TIP3 16220 TIP3 H1 HT 0.417000 1.00800 0 + 72926 TIP3 16220 TIP3 H2 HT 0.417000 1.00800 0 + 72927 TIP3 16221 TIP3 OH2 OT -0.834000 15.9994 0 + 72928 TIP3 16221 TIP3 H1 HT 0.417000 1.00800 0 + 72929 TIP3 16221 TIP3 H2 HT 0.417000 1.00800 0 + 72930 TIP3 16222 TIP3 OH2 OT -0.834000 15.9994 0 + 72931 TIP3 16222 TIP3 H1 HT 0.417000 1.00800 0 + 72932 TIP3 16222 TIP3 H2 HT 0.417000 1.00800 0 + 72933 TIP3 16223 TIP3 OH2 OT -0.834000 15.9994 0 + 72934 TIP3 16223 TIP3 H1 HT 0.417000 1.00800 0 + 72935 TIP3 16223 TIP3 H2 HT 0.417000 1.00800 0 + 72936 TIP3 16224 TIP3 OH2 OT -0.834000 15.9994 0 + 72937 TIP3 16224 TIP3 H1 HT 0.417000 1.00800 0 + 72938 TIP3 16224 TIP3 H2 HT 0.417000 1.00800 0 + 72939 TIP3 16225 TIP3 OH2 OT -0.834000 15.9994 0 + 72940 TIP3 16225 TIP3 H1 HT 0.417000 1.00800 0 + 72941 TIP3 16225 TIP3 H2 HT 0.417000 1.00800 0 + 72942 TIP3 16226 TIP3 OH2 OT -0.834000 15.9994 0 + 72943 TIP3 16226 TIP3 H1 HT 0.417000 1.00800 0 + 72944 TIP3 16226 TIP3 H2 HT 0.417000 1.00800 0 + 72945 TIP3 16227 TIP3 OH2 OT -0.834000 15.9994 0 + 72946 TIP3 16227 TIP3 H1 HT 0.417000 1.00800 0 + 72947 TIP3 16227 TIP3 H2 HT 0.417000 1.00800 0 + 72948 TIP3 16228 TIP3 OH2 OT -0.834000 15.9994 0 + 72949 TIP3 16228 TIP3 H1 HT 0.417000 1.00800 0 + 72950 TIP3 16228 TIP3 H2 HT 0.417000 1.00800 0 + 72951 TIP3 16229 TIP3 OH2 OT -0.834000 15.9994 0 + 72952 TIP3 16229 TIP3 H1 HT 0.417000 1.00800 0 + 72953 TIP3 16229 TIP3 H2 HT 0.417000 1.00800 0 + 72954 TIP3 16230 TIP3 OH2 OT -0.834000 15.9994 0 + 72955 TIP3 16230 TIP3 H1 HT 0.417000 1.00800 0 + 72956 TIP3 16230 TIP3 H2 HT 0.417000 1.00800 0 + 72957 TIP3 16231 TIP3 OH2 OT -0.834000 15.9994 0 + 72958 TIP3 16231 TIP3 H1 HT 0.417000 1.00800 0 + 72959 TIP3 16231 TIP3 H2 HT 0.417000 1.00800 0 + 72960 TIP3 16232 TIP3 OH2 OT -0.834000 15.9994 0 + 72961 TIP3 16232 TIP3 H1 HT 0.417000 1.00800 0 + 72962 TIP3 16232 TIP3 H2 HT 0.417000 1.00800 0 + 72963 TIP3 16233 TIP3 OH2 OT -0.834000 15.9994 0 + 72964 TIP3 16233 TIP3 H1 HT 0.417000 1.00800 0 + 72965 TIP3 16233 TIP3 H2 HT 0.417000 1.00800 0 + 72966 TIP3 16234 TIP3 OH2 OT -0.834000 15.9994 0 + 72967 TIP3 16234 TIP3 H1 HT 0.417000 1.00800 0 + 72968 TIP3 16234 TIP3 H2 HT 0.417000 1.00800 0 + 72969 TIP3 16235 TIP3 OH2 OT -0.834000 15.9994 0 + 72970 TIP3 16235 TIP3 H1 HT 0.417000 1.00800 0 + 72971 TIP3 16235 TIP3 H2 HT 0.417000 1.00800 0 + 72972 TIP3 16236 TIP3 OH2 OT -0.834000 15.9994 0 + 72973 TIP3 16236 TIP3 H1 HT 0.417000 1.00800 0 + 72974 TIP3 16236 TIP3 H2 HT 0.417000 1.00800 0 + 72975 TIP3 16237 TIP3 OH2 OT -0.834000 15.9994 0 + 72976 TIP3 16237 TIP3 H1 HT 0.417000 1.00800 0 + 72977 TIP3 16237 TIP3 H2 HT 0.417000 1.00800 0 + 72978 TIP3 16238 TIP3 OH2 OT -0.834000 15.9994 0 + 72979 TIP3 16238 TIP3 H1 HT 0.417000 1.00800 0 + 72980 TIP3 16238 TIP3 H2 HT 0.417000 1.00800 0 + 72981 TIP3 16239 TIP3 OH2 OT -0.834000 15.9994 0 + 72982 TIP3 16239 TIP3 H1 HT 0.417000 1.00800 0 + 72983 TIP3 16239 TIP3 H2 HT 0.417000 1.00800 0 + 72984 TIP3 16240 TIP3 OH2 OT -0.834000 15.9994 0 + 72985 TIP3 16240 TIP3 H1 HT 0.417000 1.00800 0 + 72986 TIP3 16240 TIP3 H2 HT 0.417000 1.00800 0 + 72987 TIP3 16241 TIP3 OH2 OT -0.834000 15.9994 0 + 72988 TIP3 16241 TIP3 H1 HT 0.417000 1.00800 0 + 72989 TIP3 16241 TIP3 H2 HT 0.417000 1.00800 0 + 72990 TIP3 16242 TIP3 OH2 OT -0.834000 15.9994 0 + 72991 TIP3 16242 TIP3 H1 HT 0.417000 1.00800 0 + 72992 TIP3 16242 TIP3 H2 HT 0.417000 1.00800 0 + 72993 TIP3 16243 TIP3 OH2 OT -0.834000 15.9994 0 + 72994 TIP3 16243 TIP3 H1 HT 0.417000 1.00800 0 + 72995 TIP3 16243 TIP3 H2 HT 0.417000 1.00800 0 + 72996 TIP3 16244 TIP3 OH2 OT -0.834000 15.9994 0 + 72997 TIP3 16244 TIP3 H1 HT 0.417000 1.00800 0 + 72998 TIP3 16244 TIP3 H2 HT 0.417000 1.00800 0 + 72999 TIP3 16245 TIP3 OH2 OT -0.834000 15.9994 0 + 73000 TIP3 16245 TIP3 H1 HT 0.417000 1.00800 0 + 73001 TIP3 16245 TIP3 H2 HT 0.417000 1.00800 0 + 73002 TIP3 16246 TIP3 OH2 OT -0.834000 15.9994 0 + 73003 TIP3 16246 TIP3 H1 HT 0.417000 1.00800 0 + 73004 TIP3 16246 TIP3 H2 HT 0.417000 1.00800 0 + 73005 TIP3 16247 TIP3 OH2 OT -0.834000 15.9994 0 + 73006 TIP3 16247 TIP3 H1 HT 0.417000 1.00800 0 + 73007 TIP3 16247 TIP3 H2 HT 0.417000 1.00800 0 + 73008 TIP3 16248 TIP3 OH2 OT -0.834000 15.9994 0 + 73009 TIP3 16248 TIP3 H1 HT 0.417000 1.00800 0 + 73010 TIP3 16248 TIP3 H2 HT 0.417000 1.00800 0 + 73011 TIP3 16249 TIP3 OH2 OT -0.834000 15.9994 0 + 73012 TIP3 16249 TIP3 H1 HT 0.417000 1.00800 0 + 73013 TIP3 16249 TIP3 H2 HT 0.417000 1.00800 0 + 73014 TIP3 16250 TIP3 OH2 OT -0.834000 15.9994 0 + 73015 TIP3 16250 TIP3 H1 HT 0.417000 1.00800 0 + 73016 TIP3 16250 TIP3 H2 HT 0.417000 1.00800 0 + 73017 TIP3 16251 TIP3 OH2 OT -0.834000 15.9994 0 + 73018 TIP3 16251 TIP3 H1 HT 0.417000 1.00800 0 + 73019 TIP3 16251 TIP3 H2 HT 0.417000 1.00800 0 + 73020 TIP3 16252 TIP3 OH2 OT -0.834000 15.9994 0 + 73021 TIP3 16252 TIP3 H1 HT 0.417000 1.00800 0 + 73022 TIP3 16252 TIP3 H2 HT 0.417000 1.00800 0 + 73023 TIP3 16253 TIP3 OH2 OT -0.834000 15.9994 0 + 73024 TIP3 16253 TIP3 H1 HT 0.417000 1.00800 0 + 73025 TIP3 16253 TIP3 H2 HT 0.417000 1.00800 0 + 73026 TIP3 16254 TIP3 OH2 OT -0.834000 15.9994 0 + 73027 TIP3 16254 TIP3 H1 HT 0.417000 1.00800 0 + 73028 TIP3 16254 TIP3 H2 HT 0.417000 1.00800 0 + 73029 TIP3 16255 TIP3 OH2 OT -0.834000 15.9994 0 + 73030 TIP3 16255 TIP3 H1 HT 0.417000 1.00800 0 + 73031 TIP3 16255 TIP3 H2 HT 0.417000 1.00800 0 + 73032 TIP3 16256 TIP3 OH2 OT -0.834000 15.9994 0 + 73033 TIP3 16256 TIP3 H1 HT 0.417000 1.00800 0 + 73034 TIP3 16256 TIP3 H2 HT 0.417000 1.00800 0 + 73035 TIP3 16257 TIP3 OH2 OT -0.834000 15.9994 0 + 73036 TIP3 16257 TIP3 H1 HT 0.417000 1.00800 0 + 73037 TIP3 16257 TIP3 H2 HT 0.417000 1.00800 0 + 73038 TIP3 16258 TIP3 OH2 OT -0.834000 15.9994 0 + 73039 TIP3 16258 TIP3 H1 HT 0.417000 1.00800 0 + 73040 TIP3 16258 TIP3 H2 HT 0.417000 1.00800 0 + 73041 TIP3 16259 TIP3 OH2 OT -0.834000 15.9994 0 + 73042 TIP3 16259 TIP3 H1 HT 0.417000 1.00800 0 + 73043 TIP3 16259 TIP3 H2 HT 0.417000 1.00800 0 + 73044 TIP3 16260 TIP3 OH2 OT -0.834000 15.9994 0 + 73045 TIP3 16260 TIP3 H1 HT 0.417000 1.00800 0 + 73046 TIP3 16260 TIP3 H2 HT 0.417000 1.00800 0 + 73047 TIP3 16261 TIP3 OH2 OT -0.834000 15.9994 0 + 73048 TIP3 16261 TIP3 H1 HT 0.417000 1.00800 0 + 73049 TIP3 16261 TIP3 H2 HT 0.417000 1.00800 0 + 73050 TIP3 16262 TIP3 OH2 OT -0.834000 15.9994 0 + 73051 TIP3 16262 TIP3 H1 HT 0.417000 1.00800 0 + 73052 TIP3 16262 TIP3 H2 HT 0.417000 1.00800 0 + 73053 TIP3 16263 TIP3 OH2 OT -0.834000 15.9994 0 + 73054 TIP3 16263 TIP3 H1 HT 0.417000 1.00800 0 + 73055 TIP3 16263 TIP3 H2 HT 0.417000 1.00800 0 + 73056 TIP3 16264 TIP3 OH2 OT -0.834000 15.9994 0 + 73057 TIP3 16264 TIP3 H1 HT 0.417000 1.00800 0 + 73058 TIP3 16264 TIP3 H2 HT 0.417000 1.00800 0 + 73059 TIP3 16265 TIP3 OH2 OT -0.834000 15.9994 0 + 73060 TIP3 16265 TIP3 H1 HT 0.417000 1.00800 0 + 73061 TIP3 16265 TIP3 H2 HT 0.417000 1.00800 0 + 73062 TIP3 16266 TIP3 OH2 OT -0.834000 15.9994 0 + 73063 TIP3 16266 TIP3 H1 HT 0.417000 1.00800 0 + 73064 TIP3 16266 TIP3 H2 HT 0.417000 1.00800 0 + 73065 TIP3 16267 TIP3 OH2 OT -0.834000 15.9994 0 + 73066 TIP3 16267 TIP3 H1 HT 0.417000 1.00800 0 + 73067 TIP3 16267 TIP3 H2 HT 0.417000 1.00800 0 + 73068 TIP3 16268 TIP3 OH2 OT -0.834000 15.9994 0 + 73069 TIP3 16268 TIP3 H1 HT 0.417000 1.00800 0 + 73070 TIP3 16268 TIP3 H2 HT 0.417000 1.00800 0 + 73071 TIP3 16269 TIP3 OH2 OT -0.834000 15.9994 0 + 73072 TIP3 16269 TIP3 H1 HT 0.417000 1.00800 0 + 73073 TIP3 16269 TIP3 H2 HT 0.417000 1.00800 0 + 73074 TIP3 16270 TIP3 OH2 OT -0.834000 15.9994 0 + 73075 TIP3 16270 TIP3 H1 HT 0.417000 1.00800 0 + 73076 TIP3 16270 TIP3 H2 HT 0.417000 1.00800 0 + 73077 TIP3 16271 TIP3 OH2 OT -0.834000 15.9994 0 + 73078 TIP3 16271 TIP3 H1 HT 0.417000 1.00800 0 + 73079 TIP3 16271 TIP3 H2 HT 0.417000 1.00800 0 + 73080 TIP3 16272 TIP3 OH2 OT -0.834000 15.9994 0 + 73081 TIP3 16272 TIP3 H1 HT 0.417000 1.00800 0 + 73082 TIP3 16272 TIP3 H2 HT 0.417000 1.00800 0 + 73083 TIP3 16273 TIP3 OH2 OT -0.834000 15.9994 0 + 73084 TIP3 16273 TIP3 H1 HT 0.417000 1.00800 0 + 73085 TIP3 16273 TIP3 H2 HT 0.417000 1.00800 0 + 73086 TIP3 16274 TIP3 OH2 OT -0.834000 15.9994 0 + 73087 TIP3 16274 TIP3 H1 HT 0.417000 1.00800 0 + 73088 TIP3 16274 TIP3 H2 HT 0.417000 1.00800 0 + 73089 TIP3 16275 TIP3 OH2 OT -0.834000 15.9994 0 + 73090 TIP3 16275 TIP3 H1 HT 0.417000 1.00800 0 + 73091 TIP3 16275 TIP3 H2 HT 0.417000 1.00800 0 + 73092 TIP3 16276 TIP3 OH2 OT -0.834000 15.9994 0 + 73093 TIP3 16276 TIP3 H1 HT 0.417000 1.00800 0 + 73094 TIP3 16276 TIP3 H2 HT 0.417000 1.00800 0 + 73095 TIP3 16277 TIP3 OH2 OT -0.834000 15.9994 0 + 73096 TIP3 16277 TIP3 H1 HT 0.417000 1.00800 0 + 73097 TIP3 16277 TIP3 H2 HT 0.417000 1.00800 0 + 73098 TIP3 16278 TIP3 OH2 OT -0.834000 15.9994 0 + 73099 TIP3 16278 TIP3 H1 HT 0.417000 1.00800 0 + 73100 TIP3 16278 TIP3 H2 HT 0.417000 1.00800 0 + 73101 TIP3 16279 TIP3 OH2 OT -0.834000 15.9994 0 + 73102 TIP3 16279 TIP3 H1 HT 0.417000 1.00800 0 + 73103 TIP3 16279 TIP3 H2 HT 0.417000 1.00800 0 + 73104 TIP3 16280 TIP3 OH2 OT -0.834000 15.9994 0 + 73105 TIP3 16280 TIP3 H1 HT 0.417000 1.00800 0 + 73106 TIP3 16280 TIP3 H2 HT 0.417000 1.00800 0 + 73107 TIP3 16281 TIP3 OH2 OT -0.834000 15.9994 0 + 73108 TIP3 16281 TIP3 H1 HT 0.417000 1.00800 0 + 73109 TIP3 16281 TIP3 H2 HT 0.417000 1.00800 0 + 73110 TIP3 16282 TIP3 OH2 OT -0.834000 15.9994 0 + 73111 TIP3 16282 TIP3 H1 HT 0.417000 1.00800 0 + 73112 TIP3 16282 TIP3 H2 HT 0.417000 1.00800 0 + 73113 TIP3 16283 TIP3 OH2 OT -0.834000 15.9994 0 + 73114 TIP3 16283 TIP3 H1 HT 0.417000 1.00800 0 + 73115 TIP3 16283 TIP3 H2 HT 0.417000 1.00800 0 + 73116 TIP3 16284 TIP3 OH2 OT -0.834000 15.9994 0 + 73117 TIP3 16284 TIP3 H1 HT 0.417000 1.00800 0 + 73118 TIP3 16284 TIP3 H2 HT 0.417000 1.00800 0 + 73119 TIP3 16285 TIP3 OH2 OT -0.834000 15.9994 0 + 73120 TIP3 16285 TIP3 H1 HT 0.417000 1.00800 0 + 73121 TIP3 16285 TIP3 H2 HT 0.417000 1.00800 0 + 73122 TIP3 16286 TIP3 OH2 OT -0.834000 15.9994 0 + 73123 TIP3 16286 TIP3 H1 HT 0.417000 1.00800 0 + 73124 TIP3 16286 TIP3 H2 HT 0.417000 1.00800 0 + 73125 TIP3 16287 TIP3 OH2 OT -0.834000 15.9994 0 + 73126 TIP3 16287 TIP3 H1 HT 0.417000 1.00800 0 + 73127 TIP3 16287 TIP3 H2 HT 0.417000 1.00800 0 + 73128 TIP3 16288 TIP3 OH2 OT -0.834000 15.9994 0 + 73129 TIP3 16288 TIP3 H1 HT 0.417000 1.00800 0 + 73130 TIP3 16288 TIP3 H2 HT 0.417000 1.00800 0 + 73131 TIP3 16289 TIP3 OH2 OT -0.834000 15.9994 0 + 73132 TIP3 16289 TIP3 H1 HT 0.417000 1.00800 0 + 73133 TIP3 16289 TIP3 H2 HT 0.417000 1.00800 0 + 73134 TIP3 16290 TIP3 OH2 OT -0.834000 15.9994 0 + 73135 TIP3 16290 TIP3 H1 HT 0.417000 1.00800 0 + 73136 TIP3 16290 TIP3 H2 HT 0.417000 1.00800 0 + 73137 TIP3 16291 TIP3 OH2 OT -0.834000 15.9994 0 + 73138 TIP3 16291 TIP3 H1 HT 0.417000 1.00800 0 + 73139 TIP3 16291 TIP3 H2 HT 0.417000 1.00800 0 + 73140 TIP3 16292 TIP3 OH2 OT -0.834000 15.9994 0 + 73141 TIP3 16292 TIP3 H1 HT 0.417000 1.00800 0 + 73142 TIP3 16292 TIP3 H2 HT 0.417000 1.00800 0 + 73143 TIP3 16293 TIP3 OH2 OT -0.834000 15.9994 0 + 73144 TIP3 16293 TIP3 H1 HT 0.417000 1.00800 0 + 73145 TIP3 16293 TIP3 H2 HT 0.417000 1.00800 0 + 73146 TIP3 16294 TIP3 OH2 OT -0.834000 15.9994 0 + 73147 TIP3 16294 TIP3 H1 HT 0.417000 1.00800 0 + 73148 TIP3 16294 TIP3 H2 HT 0.417000 1.00800 0 + 73149 TIP3 16295 TIP3 OH2 OT -0.834000 15.9994 0 + 73150 TIP3 16295 TIP3 H1 HT 0.417000 1.00800 0 + 73151 TIP3 16295 TIP3 H2 HT 0.417000 1.00800 0 + 73152 TIP3 16296 TIP3 OH2 OT -0.834000 15.9994 0 + 73153 TIP3 16296 TIP3 H1 HT 0.417000 1.00800 0 + 73154 TIP3 16296 TIP3 H2 HT 0.417000 1.00800 0 + 73155 TIP3 16297 TIP3 OH2 OT -0.834000 15.9994 0 + 73156 TIP3 16297 TIP3 H1 HT 0.417000 1.00800 0 + 73157 TIP3 16297 TIP3 H2 HT 0.417000 1.00800 0 + 73158 TIP3 16298 TIP3 OH2 OT -0.834000 15.9994 0 + 73159 TIP3 16298 TIP3 H1 HT 0.417000 1.00800 0 + 73160 TIP3 16298 TIP3 H2 HT 0.417000 1.00800 0 + 73161 TIP3 16299 TIP3 OH2 OT -0.834000 15.9994 0 + 73162 TIP3 16299 TIP3 H1 HT 0.417000 1.00800 0 + 73163 TIP3 16299 TIP3 H2 HT 0.417000 1.00800 0 + 73164 TIP3 16300 TIP3 OH2 OT -0.834000 15.9994 0 + 73165 TIP3 16300 TIP3 H1 HT 0.417000 1.00800 0 + 73166 TIP3 16300 TIP3 H2 HT 0.417000 1.00800 0 + 73167 TIP3 16301 TIP3 OH2 OT -0.834000 15.9994 0 + 73168 TIP3 16301 TIP3 H1 HT 0.417000 1.00800 0 + 73169 TIP3 16301 TIP3 H2 HT 0.417000 1.00800 0 + 73170 TIP3 16302 TIP3 OH2 OT -0.834000 15.9994 0 + 73171 TIP3 16302 TIP3 H1 HT 0.417000 1.00800 0 + 73172 TIP3 16302 TIP3 H2 HT 0.417000 1.00800 0 + 73173 TIP3 16303 TIP3 OH2 OT -0.834000 15.9994 0 + 73174 TIP3 16303 TIP3 H1 HT 0.417000 1.00800 0 + 73175 TIP3 16303 TIP3 H2 HT 0.417000 1.00800 0 + 73176 TIP3 16304 TIP3 OH2 OT -0.834000 15.9994 0 + 73177 TIP3 16304 TIP3 H1 HT 0.417000 1.00800 0 + 73178 TIP3 16304 TIP3 H2 HT 0.417000 1.00800 0 + 73179 TIP3 16305 TIP3 OH2 OT -0.834000 15.9994 0 + 73180 TIP3 16305 TIP3 H1 HT 0.417000 1.00800 0 + 73181 TIP3 16305 TIP3 H2 HT 0.417000 1.00800 0 + 73182 TIP3 16306 TIP3 OH2 OT -0.834000 15.9994 0 + 73183 TIP3 16306 TIP3 H1 HT 0.417000 1.00800 0 + 73184 TIP3 16306 TIP3 H2 HT 0.417000 1.00800 0 + 73185 TIP3 16307 TIP3 OH2 OT -0.834000 15.9994 0 + 73186 TIP3 16307 TIP3 H1 HT 0.417000 1.00800 0 + 73187 TIP3 16307 TIP3 H2 HT 0.417000 1.00800 0 + 73188 TIP3 16308 TIP3 OH2 OT -0.834000 15.9994 0 + 73189 TIP3 16308 TIP3 H1 HT 0.417000 1.00800 0 + 73190 TIP3 16308 TIP3 H2 HT 0.417000 1.00800 0 + 73191 TIP3 16309 TIP3 OH2 OT -0.834000 15.9994 0 + 73192 TIP3 16309 TIP3 H1 HT 0.417000 1.00800 0 + 73193 TIP3 16309 TIP3 H2 HT 0.417000 1.00800 0 + 73194 TIP3 16310 TIP3 OH2 OT -0.834000 15.9994 0 + 73195 TIP3 16310 TIP3 H1 HT 0.417000 1.00800 0 + 73196 TIP3 16310 TIP3 H2 HT 0.417000 1.00800 0 + 73197 TIP3 16311 TIP3 OH2 OT -0.834000 15.9994 0 + 73198 TIP3 16311 TIP3 H1 HT 0.417000 1.00800 0 + 73199 TIP3 16311 TIP3 H2 HT 0.417000 1.00800 0 + 73200 TIP3 16312 TIP3 OH2 OT -0.834000 15.9994 0 + 73201 TIP3 16312 TIP3 H1 HT 0.417000 1.00800 0 + 73202 TIP3 16312 TIP3 H2 HT 0.417000 1.00800 0 + 73203 TIP3 16313 TIP3 OH2 OT -0.834000 15.9994 0 + 73204 TIP3 16313 TIP3 H1 HT 0.417000 1.00800 0 + 73205 TIP3 16313 TIP3 H2 HT 0.417000 1.00800 0 + 73206 TIP3 16314 TIP3 OH2 OT -0.834000 15.9994 0 + 73207 TIP3 16314 TIP3 H1 HT 0.417000 1.00800 0 + 73208 TIP3 16314 TIP3 H2 HT 0.417000 1.00800 0 + 73209 TIP3 16315 TIP3 OH2 OT -0.834000 15.9994 0 + 73210 TIP3 16315 TIP3 H1 HT 0.417000 1.00800 0 + 73211 TIP3 16315 TIP3 H2 HT 0.417000 1.00800 0 + 73212 TIP3 16316 TIP3 OH2 OT -0.834000 15.9994 0 + 73213 TIP3 16316 TIP3 H1 HT 0.417000 1.00800 0 + 73214 TIP3 16316 TIP3 H2 HT 0.417000 1.00800 0 + 73215 TIP3 16317 TIP3 OH2 OT -0.834000 15.9994 0 + 73216 TIP3 16317 TIP3 H1 HT 0.417000 1.00800 0 + 73217 TIP3 16317 TIP3 H2 HT 0.417000 1.00800 0 + 73218 TIP3 16318 TIP3 OH2 OT -0.834000 15.9994 0 + 73219 TIP3 16318 TIP3 H1 HT 0.417000 1.00800 0 + 73220 TIP3 16318 TIP3 H2 HT 0.417000 1.00800 0 + 73221 TIP3 16319 TIP3 OH2 OT -0.834000 15.9994 0 + 73222 TIP3 16319 TIP3 H1 HT 0.417000 1.00800 0 + 73223 TIP3 16319 TIP3 H2 HT 0.417000 1.00800 0 + 73224 TIP3 16320 TIP3 OH2 OT -0.834000 15.9994 0 + 73225 TIP3 16320 TIP3 H1 HT 0.417000 1.00800 0 + 73226 TIP3 16320 TIP3 H2 HT 0.417000 1.00800 0 + 73227 TIP3 16321 TIP3 OH2 OT -0.834000 15.9994 0 + 73228 TIP3 16321 TIP3 H1 HT 0.417000 1.00800 0 + 73229 TIP3 16321 TIP3 H2 HT 0.417000 1.00800 0 + 73230 TIP3 16322 TIP3 OH2 OT -0.834000 15.9994 0 + 73231 TIP3 16322 TIP3 H1 HT 0.417000 1.00800 0 + 73232 TIP3 16322 TIP3 H2 HT 0.417000 1.00800 0 + 73233 TIP3 16323 TIP3 OH2 OT -0.834000 15.9994 0 + 73234 TIP3 16323 TIP3 H1 HT 0.417000 1.00800 0 + 73235 TIP3 16323 TIP3 H2 HT 0.417000 1.00800 0 + 73236 TIP3 16324 TIP3 OH2 OT -0.834000 15.9994 0 + 73237 TIP3 16324 TIP3 H1 HT 0.417000 1.00800 0 + 73238 TIP3 16324 TIP3 H2 HT 0.417000 1.00800 0 + 73239 TIP3 16325 TIP3 OH2 OT -0.834000 15.9994 0 + 73240 TIP3 16325 TIP3 H1 HT 0.417000 1.00800 0 + 73241 TIP3 16325 TIP3 H2 HT 0.417000 1.00800 0 + 73242 TIP3 16326 TIP3 OH2 OT -0.834000 15.9994 0 + 73243 TIP3 16326 TIP3 H1 HT 0.417000 1.00800 0 + 73244 TIP3 16326 TIP3 H2 HT 0.417000 1.00800 0 + 73245 TIP3 16327 TIP3 OH2 OT -0.834000 15.9994 0 + 73246 TIP3 16327 TIP3 H1 HT 0.417000 1.00800 0 + 73247 TIP3 16327 TIP3 H2 HT 0.417000 1.00800 0 + 73248 TIP3 16328 TIP3 OH2 OT -0.834000 15.9994 0 + 73249 TIP3 16328 TIP3 H1 HT 0.417000 1.00800 0 + 73250 TIP3 16328 TIP3 H2 HT 0.417000 1.00800 0 + 73251 TIP3 16329 TIP3 OH2 OT -0.834000 15.9994 0 + 73252 TIP3 16329 TIP3 H1 HT 0.417000 1.00800 0 + 73253 TIP3 16329 TIP3 H2 HT 0.417000 1.00800 0 + 73254 TIP3 16330 TIP3 OH2 OT -0.834000 15.9994 0 + 73255 TIP3 16330 TIP3 H1 HT 0.417000 1.00800 0 + 73256 TIP3 16330 TIP3 H2 HT 0.417000 1.00800 0 + 73257 TIP3 16331 TIP3 OH2 OT -0.834000 15.9994 0 + 73258 TIP3 16331 TIP3 H1 HT 0.417000 1.00800 0 + 73259 TIP3 16331 TIP3 H2 HT 0.417000 1.00800 0 + 73260 TIP3 16332 TIP3 OH2 OT -0.834000 15.9994 0 + 73261 TIP3 16332 TIP3 H1 HT 0.417000 1.00800 0 + 73262 TIP3 16332 TIP3 H2 HT 0.417000 1.00800 0 + 73263 TIP3 16333 TIP3 OH2 OT -0.834000 15.9994 0 + 73264 TIP3 16333 TIP3 H1 HT 0.417000 1.00800 0 + 73265 TIP3 16333 TIP3 H2 HT 0.417000 1.00800 0 + 73266 TIP3 16334 TIP3 OH2 OT -0.834000 15.9994 0 + 73267 TIP3 16334 TIP3 H1 HT 0.417000 1.00800 0 + 73268 TIP3 16334 TIP3 H2 HT 0.417000 1.00800 0 + 73269 TIP3 16335 TIP3 OH2 OT -0.834000 15.9994 0 + 73270 TIP3 16335 TIP3 H1 HT 0.417000 1.00800 0 + 73271 TIP3 16335 TIP3 H2 HT 0.417000 1.00800 0 + 73272 TIP3 16336 TIP3 OH2 OT -0.834000 15.9994 0 + 73273 TIP3 16336 TIP3 H1 HT 0.417000 1.00800 0 + 73274 TIP3 16336 TIP3 H2 HT 0.417000 1.00800 0 + 73275 TIP3 16337 TIP3 OH2 OT -0.834000 15.9994 0 + 73276 TIP3 16337 TIP3 H1 HT 0.417000 1.00800 0 + 73277 TIP3 16337 TIP3 H2 HT 0.417000 1.00800 0 + 73278 TIP3 16338 TIP3 OH2 OT -0.834000 15.9994 0 + 73279 TIP3 16338 TIP3 H1 HT 0.417000 1.00800 0 + 73280 TIP3 16338 TIP3 H2 HT 0.417000 1.00800 0 + 73281 TIP3 16339 TIP3 OH2 OT -0.834000 15.9994 0 + 73282 TIP3 16339 TIP3 H1 HT 0.417000 1.00800 0 + 73283 TIP3 16339 TIP3 H2 HT 0.417000 1.00800 0 + 73284 TIP3 16340 TIP3 OH2 OT -0.834000 15.9994 0 + 73285 TIP3 16340 TIP3 H1 HT 0.417000 1.00800 0 + 73286 TIP3 16340 TIP3 H2 HT 0.417000 1.00800 0 + 73287 TIP3 16341 TIP3 OH2 OT -0.834000 15.9994 0 + 73288 TIP3 16341 TIP3 H1 HT 0.417000 1.00800 0 + 73289 TIP3 16341 TIP3 H2 HT 0.417000 1.00800 0 + 73290 TIP3 16342 TIP3 OH2 OT -0.834000 15.9994 0 + 73291 TIP3 16342 TIP3 H1 HT 0.417000 1.00800 0 + 73292 TIP3 16342 TIP3 H2 HT 0.417000 1.00800 0 + 73293 TIP3 16343 TIP3 OH2 OT -0.834000 15.9994 0 + 73294 TIP3 16343 TIP3 H1 HT 0.417000 1.00800 0 + 73295 TIP3 16343 TIP3 H2 HT 0.417000 1.00800 0 + 73296 TIP3 16344 TIP3 OH2 OT -0.834000 15.9994 0 + 73297 TIP3 16344 TIP3 H1 HT 0.417000 1.00800 0 + 73298 TIP3 16344 TIP3 H2 HT 0.417000 1.00800 0 + 73299 TIP3 16345 TIP3 OH2 OT -0.834000 15.9994 0 + 73300 TIP3 16345 TIP3 H1 HT 0.417000 1.00800 0 + 73301 TIP3 16345 TIP3 H2 HT 0.417000 1.00800 0 + 73302 TIP3 16346 TIP3 OH2 OT -0.834000 15.9994 0 + 73303 TIP3 16346 TIP3 H1 HT 0.417000 1.00800 0 + 73304 TIP3 16346 TIP3 H2 HT 0.417000 1.00800 0 + 73305 TIP3 16347 TIP3 OH2 OT -0.834000 15.9994 0 + 73306 TIP3 16347 TIP3 H1 HT 0.417000 1.00800 0 + 73307 TIP3 16347 TIP3 H2 HT 0.417000 1.00800 0 + 73308 TIP3 16348 TIP3 OH2 OT -0.834000 15.9994 0 + 73309 TIP3 16348 TIP3 H1 HT 0.417000 1.00800 0 + 73310 TIP3 16348 TIP3 H2 HT 0.417000 1.00800 0 + 73311 TIP3 16349 TIP3 OH2 OT -0.834000 15.9994 0 + 73312 TIP3 16349 TIP3 H1 HT 0.417000 1.00800 0 + 73313 TIP3 16349 TIP3 H2 HT 0.417000 1.00800 0 + 73314 TIP3 16350 TIP3 OH2 OT -0.834000 15.9994 0 + 73315 TIP3 16350 TIP3 H1 HT 0.417000 1.00800 0 + 73316 TIP3 16350 TIP3 H2 HT 0.417000 1.00800 0 + 73317 TIP3 16351 TIP3 OH2 OT -0.834000 15.9994 0 + 73318 TIP3 16351 TIP3 H1 HT 0.417000 1.00800 0 + 73319 TIP3 16351 TIP3 H2 HT 0.417000 1.00800 0 + 73320 TIP3 16352 TIP3 OH2 OT -0.834000 15.9994 0 + 73321 TIP3 16352 TIP3 H1 HT 0.417000 1.00800 0 + 73322 TIP3 16352 TIP3 H2 HT 0.417000 1.00800 0 + 73323 TIP3 16353 TIP3 OH2 OT -0.834000 15.9994 0 + 73324 TIP3 16353 TIP3 H1 HT 0.417000 1.00800 0 + 73325 TIP3 16353 TIP3 H2 HT 0.417000 1.00800 0 + 73326 TIP3 16354 TIP3 OH2 OT -0.834000 15.9994 0 + 73327 TIP3 16354 TIP3 H1 HT 0.417000 1.00800 0 + 73328 TIP3 16354 TIP3 H2 HT 0.417000 1.00800 0 + 73329 TIP3 16355 TIP3 OH2 OT -0.834000 15.9994 0 + 73330 TIP3 16355 TIP3 H1 HT 0.417000 1.00800 0 + 73331 TIP3 16355 TIP3 H2 HT 0.417000 1.00800 0 + 73332 TIP3 16356 TIP3 OH2 OT -0.834000 15.9994 0 + 73333 TIP3 16356 TIP3 H1 HT 0.417000 1.00800 0 + 73334 TIP3 16356 TIP3 H2 HT 0.417000 1.00800 0 + 73335 TIP3 16357 TIP3 OH2 OT -0.834000 15.9994 0 + 73336 TIP3 16357 TIP3 H1 HT 0.417000 1.00800 0 + 73337 TIP3 16357 TIP3 H2 HT 0.417000 1.00800 0 + 73338 TIP3 16358 TIP3 OH2 OT -0.834000 15.9994 0 + 73339 TIP3 16358 TIP3 H1 HT 0.417000 1.00800 0 + 73340 TIP3 16358 TIP3 H2 HT 0.417000 1.00800 0 + 73341 TIP3 16359 TIP3 OH2 OT -0.834000 15.9994 0 + 73342 TIP3 16359 TIP3 H1 HT 0.417000 1.00800 0 + 73343 TIP3 16359 TIP3 H2 HT 0.417000 1.00800 0 + 73344 TIP3 16360 TIP3 OH2 OT -0.834000 15.9994 0 + 73345 TIP3 16360 TIP3 H1 HT 0.417000 1.00800 0 + 73346 TIP3 16360 TIP3 H2 HT 0.417000 1.00800 0 + 73347 TIP3 16361 TIP3 OH2 OT -0.834000 15.9994 0 + 73348 TIP3 16361 TIP3 H1 HT 0.417000 1.00800 0 + 73349 TIP3 16361 TIP3 H2 HT 0.417000 1.00800 0 + 73350 TIP3 16362 TIP3 OH2 OT -0.834000 15.9994 0 + 73351 TIP3 16362 TIP3 H1 HT 0.417000 1.00800 0 + 73352 TIP3 16362 TIP3 H2 HT 0.417000 1.00800 0 + 73353 TIP3 16363 TIP3 OH2 OT -0.834000 15.9994 0 + 73354 TIP3 16363 TIP3 H1 HT 0.417000 1.00800 0 + 73355 TIP3 16363 TIP3 H2 HT 0.417000 1.00800 0 + 73356 TIP3 16364 TIP3 OH2 OT -0.834000 15.9994 0 + 73357 TIP3 16364 TIP3 H1 HT 0.417000 1.00800 0 + 73358 TIP3 16364 TIP3 H2 HT 0.417000 1.00800 0 + 73359 TIP3 16365 TIP3 OH2 OT -0.834000 15.9994 0 + 73360 TIP3 16365 TIP3 H1 HT 0.417000 1.00800 0 + 73361 TIP3 16365 TIP3 H2 HT 0.417000 1.00800 0 + 73362 TIP3 16366 TIP3 OH2 OT -0.834000 15.9994 0 + 73363 TIP3 16366 TIP3 H1 HT 0.417000 1.00800 0 + 73364 TIP3 16366 TIP3 H2 HT 0.417000 1.00800 0 + 73365 TIP3 16367 TIP3 OH2 OT -0.834000 15.9994 0 + 73366 TIP3 16367 TIP3 H1 HT 0.417000 1.00800 0 + 73367 TIP3 16367 TIP3 H2 HT 0.417000 1.00800 0 + 73368 TIP3 16368 TIP3 OH2 OT -0.834000 15.9994 0 + 73369 TIP3 16368 TIP3 H1 HT 0.417000 1.00800 0 + 73370 TIP3 16368 TIP3 H2 HT 0.417000 1.00800 0 + 73371 TIP3 16369 TIP3 OH2 OT -0.834000 15.9994 0 + 73372 TIP3 16369 TIP3 H1 HT 0.417000 1.00800 0 + 73373 TIP3 16369 TIP3 H2 HT 0.417000 1.00800 0 + 73374 TIP3 16370 TIP3 OH2 OT -0.834000 15.9994 0 + 73375 TIP3 16370 TIP3 H1 HT 0.417000 1.00800 0 + 73376 TIP3 16370 TIP3 H2 HT 0.417000 1.00800 0 + 73377 TIP3 16371 TIP3 OH2 OT -0.834000 15.9994 0 + 73378 TIP3 16371 TIP3 H1 HT 0.417000 1.00800 0 + 73379 TIP3 16371 TIP3 H2 HT 0.417000 1.00800 0 + 73380 TIP3 16372 TIP3 OH2 OT -0.834000 15.9994 0 + 73381 TIP3 16372 TIP3 H1 HT 0.417000 1.00800 0 + 73382 TIP3 16372 TIP3 H2 HT 0.417000 1.00800 0 + 73383 TIP3 16373 TIP3 OH2 OT -0.834000 15.9994 0 + 73384 TIP3 16373 TIP3 H1 HT 0.417000 1.00800 0 + 73385 TIP3 16373 TIP3 H2 HT 0.417000 1.00800 0 + 73386 TIP3 16374 TIP3 OH2 OT -0.834000 15.9994 0 + 73387 TIP3 16374 TIP3 H1 HT 0.417000 1.00800 0 + 73388 TIP3 16374 TIP3 H2 HT 0.417000 1.00800 0 + 73389 TIP3 16375 TIP3 OH2 OT -0.834000 15.9994 0 + 73390 TIP3 16375 TIP3 H1 HT 0.417000 1.00800 0 + 73391 TIP3 16375 TIP3 H2 HT 0.417000 1.00800 0 + 73392 TIP3 16376 TIP3 OH2 OT -0.834000 15.9994 0 + 73393 TIP3 16376 TIP3 H1 HT 0.417000 1.00800 0 + 73394 TIP3 16376 TIP3 H2 HT 0.417000 1.00800 0 + 73395 TIP3 16377 TIP3 OH2 OT -0.834000 15.9994 0 + 73396 TIP3 16377 TIP3 H1 HT 0.417000 1.00800 0 + 73397 TIP3 16377 TIP3 H2 HT 0.417000 1.00800 0 + 73398 TIP3 16378 TIP3 OH2 OT -0.834000 15.9994 0 + 73399 TIP3 16378 TIP3 H1 HT 0.417000 1.00800 0 + 73400 TIP3 16378 TIP3 H2 HT 0.417000 1.00800 0 + 73401 TIP3 16379 TIP3 OH2 OT -0.834000 15.9994 0 + 73402 TIP3 16379 TIP3 H1 HT 0.417000 1.00800 0 + 73403 TIP3 16379 TIP3 H2 HT 0.417000 1.00800 0 + 73404 TIP3 16380 TIP3 OH2 OT -0.834000 15.9994 0 + 73405 TIP3 16380 TIP3 H1 HT 0.417000 1.00800 0 + 73406 TIP3 16380 TIP3 H2 HT 0.417000 1.00800 0 + 73407 TIP3 16381 TIP3 OH2 OT -0.834000 15.9994 0 + 73408 TIP3 16381 TIP3 H1 HT 0.417000 1.00800 0 + 73409 TIP3 16381 TIP3 H2 HT 0.417000 1.00800 0 + 73410 TIP3 16382 TIP3 OH2 OT -0.834000 15.9994 0 + 73411 TIP3 16382 TIP3 H1 HT 0.417000 1.00800 0 + 73412 TIP3 16382 TIP3 H2 HT 0.417000 1.00800 0 + 73413 TIP3 16383 TIP3 OH2 OT -0.834000 15.9994 0 + 73414 TIP3 16383 TIP3 H1 HT 0.417000 1.00800 0 + 73415 TIP3 16383 TIP3 H2 HT 0.417000 1.00800 0 + 73416 TIP3 16384 TIP3 OH2 OT -0.834000 15.9994 0 + 73417 TIP3 16384 TIP3 H1 HT 0.417000 1.00800 0 + 73418 TIP3 16384 TIP3 H2 HT 0.417000 1.00800 0 + 73419 TIP3 16385 TIP3 OH2 OT -0.834000 15.9994 0 + 73420 TIP3 16385 TIP3 H1 HT 0.417000 1.00800 0 + 73421 TIP3 16385 TIP3 H2 HT 0.417000 1.00800 0 + 73422 TIP3 16386 TIP3 OH2 OT -0.834000 15.9994 0 + 73423 TIP3 16386 TIP3 H1 HT 0.417000 1.00800 0 + 73424 TIP3 16386 TIP3 H2 HT 0.417000 1.00800 0 + 73425 TIP3 16387 TIP3 OH2 OT -0.834000 15.9994 0 + 73426 TIP3 16387 TIP3 H1 HT 0.417000 1.00800 0 + 73427 TIP3 16387 TIP3 H2 HT 0.417000 1.00800 0 + 73428 TIP3 16388 TIP3 OH2 OT -0.834000 15.9994 0 + 73429 TIP3 16388 TIP3 H1 HT 0.417000 1.00800 0 + 73430 TIP3 16388 TIP3 H2 HT 0.417000 1.00800 0 + 73431 TIP3 16389 TIP3 OH2 OT -0.834000 15.9994 0 + 73432 TIP3 16389 TIP3 H1 HT 0.417000 1.00800 0 + 73433 TIP3 16389 TIP3 H2 HT 0.417000 1.00800 0 + 73434 TIP3 16390 TIP3 OH2 OT -0.834000 15.9994 0 + 73435 TIP3 16390 TIP3 H1 HT 0.417000 1.00800 0 + 73436 TIP3 16390 TIP3 H2 HT 0.417000 1.00800 0 + 73437 TIP3 16391 TIP3 OH2 OT -0.834000 15.9994 0 + 73438 TIP3 16391 TIP3 H1 HT 0.417000 1.00800 0 + 73439 TIP3 16391 TIP3 H2 HT 0.417000 1.00800 0 + 73440 TIP3 16392 TIP3 OH2 OT -0.834000 15.9994 0 + 73441 TIP3 16392 TIP3 H1 HT 0.417000 1.00800 0 + 73442 TIP3 16392 TIP3 H2 HT 0.417000 1.00800 0 + 73443 TIP3 16393 TIP3 OH2 OT -0.834000 15.9994 0 + 73444 TIP3 16393 TIP3 H1 HT 0.417000 1.00800 0 + 73445 TIP3 16393 TIP3 H2 HT 0.417000 1.00800 0 + 73446 TIP3 16394 TIP3 OH2 OT -0.834000 15.9994 0 + 73447 TIP3 16394 TIP3 H1 HT 0.417000 1.00800 0 + 73448 TIP3 16394 TIP3 H2 HT 0.417000 1.00800 0 + 73449 TIP3 16395 TIP3 OH2 OT -0.834000 15.9994 0 + 73450 TIP3 16395 TIP3 H1 HT 0.417000 1.00800 0 + 73451 TIP3 16395 TIP3 H2 HT 0.417000 1.00800 0 + 73452 TIP3 16396 TIP3 OH2 OT -0.834000 15.9994 0 + 73453 TIP3 16396 TIP3 H1 HT 0.417000 1.00800 0 + 73454 TIP3 16396 TIP3 H2 HT 0.417000 1.00800 0 + 73455 TIP3 16397 TIP3 OH2 OT -0.834000 15.9994 0 + 73456 TIP3 16397 TIP3 H1 HT 0.417000 1.00800 0 + 73457 TIP3 16397 TIP3 H2 HT 0.417000 1.00800 0 + 73458 TIP3 16398 TIP3 OH2 OT -0.834000 15.9994 0 + 73459 TIP3 16398 TIP3 H1 HT 0.417000 1.00800 0 + 73460 TIP3 16398 TIP3 H2 HT 0.417000 1.00800 0 + 73461 TIP3 16399 TIP3 OH2 OT -0.834000 15.9994 0 + 73462 TIP3 16399 TIP3 H1 HT 0.417000 1.00800 0 + 73463 TIP3 16399 TIP3 H2 HT 0.417000 1.00800 0 + 73464 TIP3 16400 TIP3 OH2 OT -0.834000 15.9994 0 + 73465 TIP3 16400 TIP3 H1 HT 0.417000 1.00800 0 + 73466 TIP3 16400 TIP3 H2 HT 0.417000 1.00800 0 + 73467 TIP3 16401 TIP3 OH2 OT -0.834000 15.9994 0 + 73468 TIP3 16401 TIP3 H1 HT 0.417000 1.00800 0 + 73469 TIP3 16401 TIP3 H2 HT 0.417000 1.00800 0 + 73470 TIP3 16402 TIP3 OH2 OT -0.834000 15.9994 0 + 73471 TIP3 16402 TIP3 H1 HT 0.417000 1.00800 0 + 73472 TIP3 16402 TIP3 H2 HT 0.417000 1.00800 0 + 73473 TIP3 16403 TIP3 OH2 OT -0.834000 15.9994 0 + 73474 TIP3 16403 TIP3 H1 HT 0.417000 1.00800 0 + 73475 TIP3 16403 TIP3 H2 HT 0.417000 1.00800 0 + 73476 TIP3 16404 TIP3 OH2 OT -0.834000 15.9994 0 + 73477 TIP3 16404 TIP3 H1 HT 0.417000 1.00800 0 + 73478 TIP3 16404 TIP3 H2 HT 0.417000 1.00800 0 + 73479 TIP3 16405 TIP3 OH2 OT -0.834000 15.9994 0 + 73480 TIP3 16405 TIP3 H1 HT 0.417000 1.00800 0 + 73481 TIP3 16405 TIP3 H2 HT 0.417000 1.00800 0 + 73482 TIP3 16406 TIP3 OH2 OT -0.834000 15.9994 0 + 73483 TIP3 16406 TIP3 H1 HT 0.417000 1.00800 0 + 73484 TIP3 16406 TIP3 H2 HT 0.417000 1.00800 0 + 73485 TIP3 16407 TIP3 OH2 OT -0.834000 15.9994 0 + 73486 TIP3 16407 TIP3 H1 HT 0.417000 1.00800 0 + 73487 TIP3 16407 TIP3 H2 HT 0.417000 1.00800 0 + 73488 TIP3 16408 TIP3 OH2 OT -0.834000 15.9994 0 + 73489 TIP3 16408 TIP3 H1 HT 0.417000 1.00800 0 + 73490 TIP3 16408 TIP3 H2 HT 0.417000 1.00800 0 + 73491 TIP3 16409 TIP3 OH2 OT -0.834000 15.9994 0 + 73492 TIP3 16409 TIP3 H1 HT 0.417000 1.00800 0 + 73493 TIP3 16409 TIP3 H2 HT 0.417000 1.00800 0 + 73494 TIP3 16410 TIP3 OH2 OT -0.834000 15.9994 0 + 73495 TIP3 16410 TIP3 H1 HT 0.417000 1.00800 0 + 73496 TIP3 16410 TIP3 H2 HT 0.417000 1.00800 0 + 73497 TIP3 16411 TIP3 OH2 OT -0.834000 15.9994 0 + 73498 TIP3 16411 TIP3 H1 HT 0.417000 1.00800 0 + 73499 TIP3 16411 TIP3 H2 HT 0.417000 1.00800 0 + 73500 TIP3 16412 TIP3 OH2 OT -0.834000 15.9994 0 + 73501 TIP3 16412 TIP3 H1 HT 0.417000 1.00800 0 + 73502 TIP3 16412 TIP3 H2 HT 0.417000 1.00800 0 + 73503 TIP3 16413 TIP3 OH2 OT -0.834000 15.9994 0 + 73504 TIP3 16413 TIP3 H1 HT 0.417000 1.00800 0 + 73505 TIP3 16413 TIP3 H2 HT 0.417000 1.00800 0 + 73506 TIP3 16414 TIP3 OH2 OT -0.834000 15.9994 0 + 73507 TIP3 16414 TIP3 H1 HT 0.417000 1.00800 0 + 73508 TIP3 16414 TIP3 H2 HT 0.417000 1.00800 0 + 73509 TIP3 16415 TIP3 OH2 OT -0.834000 15.9994 0 + 73510 TIP3 16415 TIP3 H1 HT 0.417000 1.00800 0 + 73511 TIP3 16415 TIP3 H2 HT 0.417000 1.00800 0 + 73512 TIP3 16416 TIP3 OH2 OT -0.834000 15.9994 0 + 73513 TIP3 16416 TIP3 H1 HT 0.417000 1.00800 0 + 73514 TIP3 16416 TIP3 H2 HT 0.417000 1.00800 0 + 73515 TIP3 16417 TIP3 OH2 OT -0.834000 15.9994 0 + 73516 TIP3 16417 TIP3 H1 HT 0.417000 1.00800 0 + 73517 TIP3 16417 TIP3 H2 HT 0.417000 1.00800 0 + 73518 TIP3 16418 TIP3 OH2 OT -0.834000 15.9994 0 + 73519 TIP3 16418 TIP3 H1 HT 0.417000 1.00800 0 + 73520 TIP3 16418 TIP3 H2 HT 0.417000 1.00800 0 + 73521 TIP3 16419 TIP3 OH2 OT -0.834000 15.9994 0 + 73522 TIP3 16419 TIP3 H1 HT 0.417000 1.00800 0 + 73523 TIP3 16419 TIP3 H2 HT 0.417000 1.00800 0 + 73524 TIP3 16420 TIP3 OH2 OT -0.834000 15.9994 0 + 73525 TIP3 16420 TIP3 H1 HT 0.417000 1.00800 0 + 73526 TIP3 16420 TIP3 H2 HT 0.417000 1.00800 0 + 73527 TIP3 16421 TIP3 OH2 OT -0.834000 15.9994 0 + 73528 TIP3 16421 TIP3 H1 HT 0.417000 1.00800 0 + 73529 TIP3 16421 TIP3 H2 HT 0.417000 1.00800 0 + 73530 TIP3 16422 TIP3 OH2 OT -0.834000 15.9994 0 + 73531 TIP3 16422 TIP3 H1 HT 0.417000 1.00800 0 + 73532 TIP3 16422 TIP3 H2 HT 0.417000 1.00800 0 + 73533 TIP3 16423 TIP3 OH2 OT -0.834000 15.9994 0 + 73534 TIP3 16423 TIP3 H1 HT 0.417000 1.00800 0 + 73535 TIP3 16423 TIP3 H2 HT 0.417000 1.00800 0 + 73536 TIP3 16424 TIP3 OH2 OT -0.834000 15.9994 0 + 73537 TIP3 16424 TIP3 H1 HT 0.417000 1.00800 0 + 73538 TIP3 16424 TIP3 H2 HT 0.417000 1.00800 0 + 73539 TIP3 16425 TIP3 OH2 OT -0.834000 15.9994 0 + 73540 TIP3 16425 TIP3 H1 HT 0.417000 1.00800 0 + 73541 TIP3 16425 TIP3 H2 HT 0.417000 1.00800 0 + 73542 TIP3 16426 TIP3 OH2 OT -0.834000 15.9994 0 + 73543 TIP3 16426 TIP3 H1 HT 0.417000 1.00800 0 + 73544 TIP3 16426 TIP3 H2 HT 0.417000 1.00800 0 + 73545 TIP3 16427 TIP3 OH2 OT -0.834000 15.9994 0 + 73546 TIP3 16427 TIP3 H1 HT 0.417000 1.00800 0 + 73547 TIP3 16427 TIP3 H2 HT 0.417000 1.00800 0 + 73548 TIP3 16428 TIP3 OH2 OT -0.834000 15.9994 0 + 73549 TIP3 16428 TIP3 H1 HT 0.417000 1.00800 0 + 73550 TIP3 16428 TIP3 H2 HT 0.417000 1.00800 0 + 73551 TIP3 16429 TIP3 OH2 OT -0.834000 15.9994 0 + 73552 TIP3 16429 TIP3 H1 HT 0.417000 1.00800 0 + 73553 TIP3 16429 TIP3 H2 HT 0.417000 1.00800 0 + 73554 TIP3 16430 TIP3 OH2 OT -0.834000 15.9994 0 + 73555 TIP3 16430 TIP3 H1 HT 0.417000 1.00800 0 + 73556 TIP3 16430 TIP3 H2 HT 0.417000 1.00800 0 + 73557 TIP3 16431 TIP3 OH2 OT -0.834000 15.9994 0 + 73558 TIP3 16431 TIP3 H1 HT 0.417000 1.00800 0 + 73559 TIP3 16431 TIP3 H2 HT 0.417000 1.00800 0 + 73560 TIP3 16432 TIP3 OH2 OT -0.834000 15.9994 0 + 73561 TIP3 16432 TIP3 H1 HT 0.417000 1.00800 0 + 73562 TIP3 16432 TIP3 H2 HT 0.417000 1.00800 0 + 73563 TIP3 16433 TIP3 OH2 OT -0.834000 15.9994 0 + 73564 TIP3 16433 TIP3 H1 HT 0.417000 1.00800 0 + 73565 TIP3 16433 TIP3 H2 HT 0.417000 1.00800 0 + 73566 TIP3 16434 TIP3 OH2 OT -0.834000 15.9994 0 + 73567 TIP3 16434 TIP3 H1 HT 0.417000 1.00800 0 + 73568 TIP3 16434 TIP3 H2 HT 0.417000 1.00800 0 + 73569 TIP3 16435 TIP3 OH2 OT -0.834000 15.9994 0 + 73570 TIP3 16435 TIP3 H1 HT 0.417000 1.00800 0 + 73571 TIP3 16435 TIP3 H2 HT 0.417000 1.00800 0 + 73572 TIP3 16436 TIP3 OH2 OT -0.834000 15.9994 0 + 73573 TIP3 16436 TIP3 H1 HT 0.417000 1.00800 0 + 73574 TIP3 16436 TIP3 H2 HT 0.417000 1.00800 0 + 73575 TIP3 16437 TIP3 OH2 OT -0.834000 15.9994 0 + 73576 TIP3 16437 TIP3 H1 HT 0.417000 1.00800 0 + 73577 TIP3 16437 TIP3 H2 HT 0.417000 1.00800 0 + 73578 TIP3 16438 TIP3 OH2 OT -0.834000 15.9994 0 + 73579 TIP3 16438 TIP3 H1 HT 0.417000 1.00800 0 + 73580 TIP3 16438 TIP3 H2 HT 0.417000 1.00800 0 + 73581 TIP3 16439 TIP3 OH2 OT -0.834000 15.9994 0 + 73582 TIP3 16439 TIP3 H1 HT 0.417000 1.00800 0 + 73583 TIP3 16439 TIP3 H2 HT 0.417000 1.00800 0 + 73584 TIP3 16440 TIP3 OH2 OT -0.834000 15.9994 0 + 73585 TIP3 16440 TIP3 H1 HT 0.417000 1.00800 0 + 73586 TIP3 16440 TIP3 H2 HT 0.417000 1.00800 0 + 73587 TIP3 16441 TIP3 OH2 OT -0.834000 15.9994 0 + 73588 TIP3 16441 TIP3 H1 HT 0.417000 1.00800 0 + 73589 TIP3 16441 TIP3 H2 HT 0.417000 1.00800 0 + 73590 TIP3 16442 TIP3 OH2 OT -0.834000 15.9994 0 + 73591 TIP3 16442 TIP3 H1 HT 0.417000 1.00800 0 + 73592 TIP3 16442 TIP3 H2 HT 0.417000 1.00800 0 + 73593 TIP3 16443 TIP3 OH2 OT -0.834000 15.9994 0 + 73594 TIP3 16443 TIP3 H1 HT 0.417000 1.00800 0 + 73595 TIP3 16443 TIP3 H2 HT 0.417000 1.00800 0 + 73596 TIP3 16444 TIP3 OH2 OT -0.834000 15.9994 0 + 73597 TIP3 16444 TIP3 H1 HT 0.417000 1.00800 0 + 73598 TIP3 16444 TIP3 H2 HT 0.417000 1.00800 0 + 73599 TIP3 16445 TIP3 OH2 OT -0.834000 15.9994 0 + 73600 TIP3 16445 TIP3 H1 HT 0.417000 1.00800 0 + 73601 TIP3 16445 TIP3 H2 HT 0.417000 1.00800 0 + 73602 TIP3 16446 TIP3 OH2 OT -0.834000 15.9994 0 + 73603 TIP3 16446 TIP3 H1 HT 0.417000 1.00800 0 + 73604 TIP3 16446 TIP3 H2 HT 0.417000 1.00800 0 + 73605 TIP3 16447 TIP3 OH2 OT -0.834000 15.9994 0 + 73606 TIP3 16447 TIP3 H1 HT 0.417000 1.00800 0 + 73607 TIP3 16447 TIP3 H2 HT 0.417000 1.00800 0 + 73608 TIP3 16448 TIP3 OH2 OT -0.834000 15.9994 0 + 73609 TIP3 16448 TIP3 H1 HT 0.417000 1.00800 0 + 73610 TIP3 16448 TIP3 H2 HT 0.417000 1.00800 0 + 73611 TIP3 16449 TIP3 OH2 OT -0.834000 15.9994 0 + 73612 TIP3 16449 TIP3 H1 HT 0.417000 1.00800 0 + 73613 TIP3 16449 TIP3 H2 HT 0.417000 1.00800 0 + 73614 TIP3 16450 TIP3 OH2 OT -0.834000 15.9994 0 + 73615 TIP3 16450 TIP3 H1 HT 0.417000 1.00800 0 + 73616 TIP3 16450 TIP3 H2 HT 0.417000 1.00800 0 + 73617 TIP3 16451 TIP3 OH2 OT -0.834000 15.9994 0 + 73618 TIP3 16451 TIP3 H1 HT 0.417000 1.00800 0 + 73619 TIP3 16451 TIP3 H2 HT 0.417000 1.00800 0 + 73620 TIP3 16452 TIP3 OH2 OT -0.834000 15.9994 0 + 73621 TIP3 16452 TIP3 H1 HT 0.417000 1.00800 0 + 73622 TIP3 16452 TIP3 H2 HT 0.417000 1.00800 0 + 73623 TIP3 16453 TIP3 OH2 OT -0.834000 15.9994 0 + 73624 TIP3 16453 TIP3 H1 HT 0.417000 1.00800 0 + 73625 TIP3 16453 TIP3 H2 HT 0.417000 1.00800 0 + 73626 TIP3 16454 TIP3 OH2 OT -0.834000 15.9994 0 + 73627 TIP3 16454 TIP3 H1 HT 0.417000 1.00800 0 + 73628 TIP3 16454 TIP3 H2 HT 0.417000 1.00800 0 + 73629 TIP3 16455 TIP3 OH2 OT -0.834000 15.9994 0 + 73630 TIP3 16455 TIP3 H1 HT 0.417000 1.00800 0 + 73631 TIP3 16455 TIP3 H2 HT 0.417000 1.00800 0 + 73632 TIP3 16456 TIP3 OH2 OT -0.834000 15.9994 0 + 73633 TIP3 16456 TIP3 H1 HT 0.417000 1.00800 0 + 73634 TIP3 16456 TIP3 H2 HT 0.417000 1.00800 0 + 73635 TIP3 16457 TIP3 OH2 OT -0.834000 15.9994 0 + 73636 TIP3 16457 TIP3 H1 HT 0.417000 1.00800 0 + 73637 TIP3 16457 TIP3 H2 HT 0.417000 1.00800 0 + 73638 TIP3 16458 TIP3 OH2 OT -0.834000 15.9994 0 + 73639 TIP3 16458 TIP3 H1 HT 0.417000 1.00800 0 + 73640 TIP3 16458 TIP3 H2 HT 0.417000 1.00800 0 + 73641 TIP3 16459 TIP3 OH2 OT -0.834000 15.9994 0 + 73642 TIP3 16459 TIP3 H1 HT 0.417000 1.00800 0 + 73643 TIP3 16459 TIP3 H2 HT 0.417000 1.00800 0 + 73644 TIP3 16460 TIP3 OH2 OT -0.834000 15.9994 0 + 73645 TIP3 16460 TIP3 H1 HT 0.417000 1.00800 0 + 73646 TIP3 16460 TIP3 H2 HT 0.417000 1.00800 0 + 73647 TIP3 16461 TIP3 OH2 OT -0.834000 15.9994 0 + 73648 TIP3 16461 TIP3 H1 HT 0.417000 1.00800 0 + 73649 TIP3 16461 TIP3 H2 HT 0.417000 1.00800 0 + 73650 TIP3 16462 TIP3 OH2 OT -0.834000 15.9994 0 + 73651 TIP3 16462 TIP3 H1 HT 0.417000 1.00800 0 + 73652 TIP3 16462 TIP3 H2 HT 0.417000 1.00800 0 + 73653 TIP3 16463 TIP3 OH2 OT -0.834000 15.9994 0 + 73654 TIP3 16463 TIP3 H1 HT 0.417000 1.00800 0 + 73655 TIP3 16463 TIP3 H2 HT 0.417000 1.00800 0 + 73656 TIP3 16464 TIP3 OH2 OT -0.834000 15.9994 0 + 73657 TIP3 16464 TIP3 H1 HT 0.417000 1.00800 0 + 73658 TIP3 16464 TIP3 H2 HT 0.417000 1.00800 0 + 73659 TIP3 16465 TIP3 OH2 OT -0.834000 15.9994 0 + 73660 TIP3 16465 TIP3 H1 HT 0.417000 1.00800 0 + 73661 TIP3 16465 TIP3 H2 HT 0.417000 1.00800 0 + 73662 TIP3 16466 TIP3 OH2 OT -0.834000 15.9994 0 + 73663 TIP3 16466 TIP3 H1 HT 0.417000 1.00800 0 + 73664 TIP3 16466 TIP3 H2 HT 0.417000 1.00800 0 + 73665 TIP3 16467 TIP3 OH2 OT -0.834000 15.9994 0 + 73666 TIP3 16467 TIP3 H1 HT 0.417000 1.00800 0 + 73667 TIP3 16467 TIP3 H2 HT 0.417000 1.00800 0 + 73668 TIP3 16468 TIP3 OH2 OT -0.834000 15.9994 0 + 73669 TIP3 16468 TIP3 H1 HT 0.417000 1.00800 0 + 73670 TIP3 16468 TIP3 H2 HT 0.417000 1.00800 0 + 73671 TIP3 16469 TIP3 OH2 OT -0.834000 15.9994 0 + 73672 TIP3 16469 TIP3 H1 HT 0.417000 1.00800 0 + 73673 TIP3 16469 TIP3 H2 HT 0.417000 1.00800 0 + 73674 TIP3 16470 TIP3 OH2 OT -0.834000 15.9994 0 + 73675 TIP3 16470 TIP3 H1 HT 0.417000 1.00800 0 + 73676 TIP3 16470 TIP3 H2 HT 0.417000 1.00800 0 + 73677 TIP3 16471 TIP3 OH2 OT -0.834000 15.9994 0 + 73678 TIP3 16471 TIP3 H1 HT 0.417000 1.00800 0 + 73679 TIP3 16471 TIP3 H2 HT 0.417000 1.00800 0 + 73680 TIP3 16472 TIP3 OH2 OT -0.834000 15.9994 0 + 73681 TIP3 16472 TIP3 H1 HT 0.417000 1.00800 0 + 73682 TIP3 16472 TIP3 H2 HT 0.417000 1.00800 0 + 73683 TIP3 16473 TIP3 OH2 OT -0.834000 15.9994 0 + 73684 TIP3 16473 TIP3 H1 HT 0.417000 1.00800 0 + 73685 TIP3 16473 TIP3 H2 HT 0.417000 1.00800 0 + 73686 TIP3 16474 TIP3 OH2 OT -0.834000 15.9994 0 + 73687 TIP3 16474 TIP3 H1 HT 0.417000 1.00800 0 + 73688 TIP3 16474 TIP3 H2 HT 0.417000 1.00800 0 + 73689 TIP3 16475 TIP3 OH2 OT -0.834000 15.9994 0 + 73690 TIP3 16475 TIP3 H1 HT 0.417000 1.00800 0 + 73691 TIP3 16475 TIP3 H2 HT 0.417000 1.00800 0 + 73692 TIP3 16476 TIP3 OH2 OT -0.834000 15.9994 0 + 73693 TIP3 16476 TIP3 H1 HT 0.417000 1.00800 0 + 73694 TIP3 16476 TIP3 H2 HT 0.417000 1.00800 0 + 73695 TIP3 16477 TIP3 OH2 OT -0.834000 15.9994 0 + 73696 TIP3 16477 TIP3 H1 HT 0.417000 1.00800 0 + 73697 TIP3 16477 TIP3 H2 HT 0.417000 1.00800 0 + 73698 TIP3 16478 TIP3 OH2 OT -0.834000 15.9994 0 + 73699 TIP3 16478 TIP3 H1 HT 0.417000 1.00800 0 + 73700 TIP3 16478 TIP3 H2 HT 0.417000 1.00800 0 + 73701 TIP3 16479 TIP3 OH2 OT -0.834000 15.9994 0 + 73702 TIP3 16479 TIP3 H1 HT 0.417000 1.00800 0 + 73703 TIP3 16479 TIP3 H2 HT 0.417000 1.00800 0 + 73704 TIP3 16480 TIP3 OH2 OT -0.834000 15.9994 0 + 73705 TIP3 16480 TIP3 H1 HT 0.417000 1.00800 0 + 73706 TIP3 16480 TIP3 H2 HT 0.417000 1.00800 0 + 73707 TIP3 16481 TIP3 OH2 OT -0.834000 15.9994 0 + 73708 TIP3 16481 TIP3 H1 HT 0.417000 1.00800 0 + 73709 TIP3 16481 TIP3 H2 HT 0.417000 1.00800 0 + 73710 TIP3 16482 TIP3 OH2 OT -0.834000 15.9994 0 + 73711 TIP3 16482 TIP3 H1 HT 0.417000 1.00800 0 + 73712 TIP3 16482 TIP3 H2 HT 0.417000 1.00800 0 + 73713 TIP3 16483 TIP3 OH2 OT -0.834000 15.9994 0 + 73714 TIP3 16483 TIP3 H1 HT 0.417000 1.00800 0 + 73715 TIP3 16483 TIP3 H2 HT 0.417000 1.00800 0 + 73716 TIP3 16484 TIP3 OH2 OT -0.834000 15.9994 0 + 73717 TIP3 16484 TIP3 H1 HT 0.417000 1.00800 0 + 73718 TIP3 16484 TIP3 H2 HT 0.417000 1.00800 0 + 73719 TIP3 16485 TIP3 OH2 OT -0.834000 15.9994 0 + 73720 TIP3 16485 TIP3 H1 HT 0.417000 1.00800 0 + 73721 TIP3 16485 TIP3 H2 HT 0.417000 1.00800 0 + 73722 TIP3 16486 TIP3 OH2 OT -0.834000 15.9994 0 + 73723 TIP3 16486 TIP3 H1 HT 0.417000 1.00800 0 + 73724 TIP3 16486 TIP3 H2 HT 0.417000 1.00800 0 + 73725 TIP3 16487 TIP3 OH2 OT -0.834000 15.9994 0 + 73726 TIP3 16487 TIP3 H1 HT 0.417000 1.00800 0 + 73727 TIP3 16487 TIP3 H2 HT 0.417000 1.00800 0 + 73728 TIP3 16488 TIP3 OH2 OT -0.834000 15.9994 0 + 73729 TIP3 16488 TIP3 H1 HT 0.417000 1.00800 0 + 73730 TIP3 16488 TIP3 H2 HT 0.417000 1.00800 0 + 73731 TIP3 16489 TIP3 OH2 OT -0.834000 15.9994 0 + 73732 TIP3 16489 TIP3 H1 HT 0.417000 1.00800 0 + 73733 TIP3 16489 TIP3 H2 HT 0.417000 1.00800 0 + 73734 TIP3 16490 TIP3 OH2 OT -0.834000 15.9994 0 + 73735 TIP3 16490 TIP3 H1 HT 0.417000 1.00800 0 + 73736 TIP3 16490 TIP3 H2 HT 0.417000 1.00800 0 + 73737 TIP3 16491 TIP3 OH2 OT -0.834000 15.9994 0 + 73738 TIP3 16491 TIP3 H1 HT 0.417000 1.00800 0 + 73739 TIP3 16491 TIP3 H2 HT 0.417000 1.00800 0 + 73740 TIP3 16492 TIP3 OH2 OT -0.834000 15.9994 0 + 73741 TIP3 16492 TIP3 H1 HT 0.417000 1.00800 0 + 73742 TIP3 16492 TIP3 H2 HT 0.417000 1.00800 0 + 73743 TIP3 16493 TIP3 OH2 OT -0.834000 15.9994 0 + 73744 TIP3 16493 TIP3 H1 HT 0.417000 1.00800 0 + 73745 TIP3 16493 TIP3 H2 HT 0.417000 1.00800 0 + 73746 TIP3 16494 TIP3 OH2 OT -0.834000 15.9994 0 + 73747 TIP3 16494 TIP3 H1 HT 0.417000 1.00800 0 + 73748 TIP3 16494 TIP3 H2 HT 0.417000 1.00800 0 + 73749 TIP3 16495 TIP3 OH2 OT -0.834000 15.9994 0 + 73750 TIP3 16495 TIP3 H1 HT 0.417000 1.00800 0 + 73751 TIP3 16495 TIP3 H2 HT 0.417000 1.00800 0 + 73752 TIP3 16496 TIP3 OH2 OT -0.834000 15.9994 0 + 73753 TIP3 16496 TIP3 H1 HT 0.417000 1.00800 0 + 73754 TIP3 16496 TIP3 H2 HT 0.417000 1.00800 0 + 73755 TIP3 16497 TIP3 OH2 OT -0.834000 15.9994 0 + 73756 TIP3 16497 TIP3 H1 HT 0.417000 1.00800 0 + 73757 TIP3 16497 TIP3 H2 HT 0.417000 1.00800 0 + 73758 TIP3 16498 TIP3 OH2 OT -0.834000 15.9994 0 + 73759 TIP3 16498 TIP3 H1 HT 0.417000 1.00800 0 + 73760 TIP3 16498 TIP3 H2 HT 0.417000 1.00800 0 + 73761 TIP3 16499 TIP3 OH2 OT -0.834000 15.9994 0 + 73762 TIP3 16499 TIP3 H1 HT 0.417000 1.00800 0 + 73763 TIP3 16499 TIP3 H2 HT 0.417000 1.00800 0 + 73764 TIP3 16500 TIP3 OH2 OT -0.834000 15.9994 0 + 73765 TIP3 16500 TIP3 H1 HT 0.417000 1.00800 0 + 73766 TIP3 16500 TIP3 H2 HT 0.417000 1.00800 0 + 73767 TIP3 16501 TIP3 OH2 OT -0.834000 15.9994 0 + 73768 TIP3 16501 TIP3 H1 HT 0.417000 1.00800 0 + 73769 TIP3 16501 TIP3 H2 HT 0.417000 1.00800 0 + 73770 TIP3 16502 TIP3 OH2 OT -0.834000 15.9994 0 + 73771 TIP3 16502 TIP3 H1 HT 0.417000 1.00800 0 + 73772 TIP3 16502 TIP3 H2 HT 0.417000 1.00800 0 + 73773 TIP3 16503 TIP3 OH2 OT -0.834000 15.9994 0 + 73774 TIP3 16503 TIP3 H1 HT 0.417000 1.00800 0 + 73775 TIP3 16503 TIP3 H2 HT 0.417000 1.00800 0 + 73776 TIP3 16504 TIP3 OH2 OT -0.834000 15.9994 0 + 73777 TIP3 16504 TIP3 H1 HT 0.417000 1.00800 0 + 73778 TIP3 16504 TIP3 H2 HT 0.417000 1.00800 0 + 73779 TIP3 16505 TIP3 OH2 OT -0.834000 15.9994 0 + 73780 TIP3 16505 TIP3 H1 HT 0.417000 1.00800 0 + 73781 TIP3 16505 TIP3 H2 HT 0.417000 1.00800 0 + 73782 TIP3 16506 TIP3 OH2 OT -0.834000 15.9994 0 + 73783 TIP3 16506 TIP3 H1 HT 0.417000 1.00800 0 + 73784 TIP3 16506 TIP3 H2 HT 0.417000 1.00800 0 + 73785 TIP3 16507 TIP3 OH2 OT -0.834000 15.9994 0 + 73786 TIP3 16507 TIP3 H1 HT 0.417000 1.00800 0 + 73787 TIP3 16507 TIP3 H2 HT 0.417000 1.00800 0 + 73788 TIP3 16508 TIP3 OH2 OT -0.834000 15.9994 0 + 73789 TIP3 16508 TIP3 H1 HT 0.417000 1.00800 0 + 73790 TIP3 16508 TIP3 H2 HT 0.417000 1.00800 0 + 73791 TIP3 16509 TIP3 OH2 OT -0.834000 15.9994 0 + 73792 TIP3 16509 TIP3 H1 HT 0.417000 1.00800 0 + 73793 TIP3 16509 TIP3 H2 HT 0.417000 1.00800 0 + 73794 TIP3 16510 TIP3 OH2 OT -0.834000 15.9994 0 + 73795 TIP3 16510 TIP3 H1 HT 0.417000 1.00800 0 + 73796 TIP3 16510 TIP3 H2 HT 0.417000 1.00800 0 + 73797 TIP3 16511 TIP3 OH2 OT -0.834000 15.9994 0 + 73798 TIP3 16511 TIP3 H1 HT 0.417000 1.00800 0 + 73799 TIP3 16511 TIP3 H2 HT 0.417000 1.00800 0 + 73800 TIP3 16512 TIP3 OH2 OT -0.834000 15.9994 0 + 73801 TIP3 16512 TIP3 H1 HT 0.417000 1.00800 0 + 73802 TIP3 16512 TIP3 H2 HT 0.417000 1.00800 0 + 73803 TIP3 16513 TIP3 OH2 OT -0.834000 15.9994 0 + 73804 TIP3 16513 TIP3 H1 HT 0.417000 1.00800 0 + 73805 TIP3 16513 TIP3 H2 HT 0.417000 1.00800 0 + 73806 TIP3 16514 TIP3 OH2 OT -0.834000 15.9994 0 + 73807 TIP3 16514 TIP3 H1 HT 0.417000 1.00800 0 + 73808 TIP3 16514 TIP3 H2 HT 0.417000 1.00800 0 + 73809 TIP3 16515 TIP3 OH2 OT -0.834000 15.9994 0 + 73810 TIP3 16515 TIP3 H1 HT 0.417000 1.00800 0 + 73811 TIP3 16515 TIP3 H2 HT 0.417000 1.00800 0 + 73812 TIP3 16516 TIP3 OH2 OT -0.834000 15.9994 0 + 73813 TIP3 16516 TIP3 H1 HT 0.417000 1.00800 0 + 73814 TIP3 16516 TIP3 H2 HT 0.417000 1.00800 0 + 73815 TIP3 16517 TIP3 OH2 OT -0.834000 15.9994 0 + 73816 TIP3 16517 TIP3 H1 HT 0.417000 1.00800 0 + 73817 TIP3 16517 TIP3 H2 HT 0.417000 1.00800 0 + 73818 TIP3 16518 TIP3 OH2 OT -0.834000 15.9994 0 + 73819 TIP3 16518 TIP3 H1 HT 0.417000 1.00800 0 + 73820 TIP3 16518 TIP3 H2 HT 0.417000 1.00800 0 + 73821 TIP3 16519 TIP3 OH2 OT -0.834000 15.9994 0 + 73822 TIP3 16519 TIP3 H1 HT 0.417000 1.00800 0 + 73823 TIP3 16519 TIP3 H2 HT 0.417000 1.00800 0 + 73824 TIP3 16520 TIP3 OH2 OT -0.834000 15.9994 0 + 73825 TIP3 16520 TIP3 H1 HT 0.417000 1.00800 0 + 73826 TIP3 16520 TIP3 H2 HT 0.417000 1.00800 0 + 73827 TIP3 16521 TIP3 OH2 OT -0.834000 15.9994 0 + 73828 TIP3 16521 TIP3 H1 HT 0.417000 1.00800 0 + 73829 TIP3 16521 TIP3 H2 HT 0.417000 1.00800 0 + 73830 TIP3 16522 TIP3 OH2 OT -0.834000 15.9994 0 + 73831 TIP3 16522 TIP3 H1 HT 0.417000 1.00800 0 + 73832 TIP3 16522 TIP3 H2 HT 0.417000 1.00800 0 + 73833 TIP3 16523 TIP3 OH2 OT -0.834000 15.9994 0 + 73834 TIP3 16523 TIP3 H1 HT 0.417000 1.00800 0 + 73835 TIP3 16523 TIP3 H2 HT 0.417000 1.00800 0 + 73836 TIP3 16524 TIP3 OH2 OT -0.834000 15.9994 0 + 73837 TIP3 16524 TIP3 H1 HT 0.417000 1.00800 0 + 73838 TIP3 16524 TIP3 H2 HT 0.417000 1.00800 0 + 73839 TIP3 16525 TIP3 OH2 OT -0.834000 15.9994 0 + 73840 TIP3 16525 TIP3 H1 HT 0.417000 1.00800 0 + 73841 TIP3 16525 TIP3 H2 HT 0.417000 1.00800 0 + 73842 TIP3 16526 TIP3 OH2 OT -0.834000 15.9994 0 + 73843 TIP3 16526 TIP3 H1 HT 0.417000 1.00800 0 + 73844 TIP3 16526 TIP3 H2 HT 0.417000 1.00800 0 + 73845 TIP3 16527 TIP3 OH2 OT -0.834000 15.9994 0 + 73846 TIP3 16527 TIP3 H1 HT 0.417000 1.00800 0 + 73847 TIP3 16527 TIP3 H2 HT 0.417000 1.00800 0 + 73848 TIP3 16528 TIP3 OH2 OT -0.834000 15.9994 0 + 73849 TIP3 16528 TIP3 H1 HT 0.417000 1.00800 0 + 73850 TIP3 16528 TIP3 H2 HT 0.417000 1.00800 0 + 73851 TIP3 16529 TIP3 OH2 OT -0.834000 15.9994 0 + 73852 TIP3 16529 TIP3 H1 HT 0.417000 1.00800 0 + 73853 TIP3 16529 TIP3 H2 HT 0.417000 1.00800 0 + 73854 TIP3 16530 TIP3 OH2 OT -0.834000 15.9994 0 + 73855 TIP3 16530 TIP3 H1 HT 0.417000 1.00800 0 + 73856 TIP3 16530 TIP3 H2 HT 0.417000 1.00800 0 + 73857 TIP3 16531 TIP3 OH2 OT -0.834000 15.9994 0 + 73858 TIP3 16531 TIP3 H1 HT 0.417000 1.00800 0 + 73859 TIP3 16531 TIP3 H2 HT 0.417000 1.00800 0 + 73860 TIP3 16532 TIP3 OH2 OT -0.834000 15.9994 0 + 73861 TIP3 16532 TIP3 H1 HT 0.417000 1.00800 0 + 73862 TIP3 16532 TIP3 H2 HT 0.417000 1.00800 0 + 73863 TIP3 16533 TIP3 OH2 OT -0.834000 15.9994 0 + 73864 TIP3 16533 TIP3 H1 HT 0.417000 1.00800 0 + 73865 TIP3 16533 TIP3 H2 HT 0.417000 1.00800 0 + 73866 TIP3 16534 TIP3 OH2 OT -0.834000 15.9994 0 + 73867 TIP3 16534 TIP3 H1 HT 0.417000 1.00800 0 + 73868 TIP3 16534 TIP3 H2 HT 0.417000 1.00800 0 + 73869 TIP3 16535 TIP3 OH2 OT -0.834000 15.9994 0 + 73870 TIP3 16535 TIP3 H1 HT 0.417000 1.00800 0 + 73871 TIP3 16535 TIP3 H2 HT 0.417000 1.00800 0 + 73872 TIP3 16536 TIP3 OH2 OT -0.834000 15.9994 0 + 73873 TIP3 16536 TIP3 H1 HT 0.417000 1.00800 0 + 73874 TIP3 16536 TIP3 H2 HT 0.417000 1.00800 0 + 73875 TIP3 16537 TIP3 OH2 OT -0.834000 15.9994 0 + 73876 TIP3 16537 TIP3 H1 HT 0.417000 1.00800 0 + 73877 TIP3 16537 TIP3 H2 HT 0.417000 1.00800 0 + 73878 TIP3 16538 TIP3 OH2 OT -0.834000 15.9994 0 + 73879 TIP3 16538 TIP3 H1 HT 0.417000 1.00800 0 + 73880 TIP3 16538 TIP3 H2 HT 0.417000 1.00800 0 + 73881 TIP3 16539 TIP3 OH2 OT -0.834000 15.9994 0 + 73882 TIP3 16539 TIP3 H1 HT 0.417000 1.00800 0 + 73883 TIP3 16539 TIP3 H2 HT 0.417000 1.00800 0 + 73884 TIP3 16540 TIP3 OH2 OT -0.834000 15.9994 0 + 73885 TIP3 16540 TIP3 H1 HT 0.417000 1.00800 0 + 73886 TIP3 16540 TIP3 H2 HT 0.417000 1.00800 0 + 73887 TIP3 16541 TIP3 OH2 OT -0.834000 15.9994 0 + 73888 TIP3 16541 TIP3 H1 HT 0.417000 1.00800 0 + 73889 TIP3 16541 TIP3 H2 HT 0.417000 1.00800 0 + 73890 TIP3 16542 TIP3 OH2 OT -0.834000 15.9994 0 + 73891 TIP3 16542 TIP3 H1 HT 0.417000 1.00800 0 + 73892 TIP3 16542 TIP3 H2 HT 0.417000 1.00800 0 + 73893 TIP3 16543 TIP3 OH2 OT -0.834000 15.9994 0 + 73894 TIP3 16543 TIP3 H1 HT 0.417000 1.00800 0 + 73895 TIP3 16543 TIP3 H2 HT 0.417000 1.00800 0 + 73896 TIP3 16544 TIP3 OH2 OT -0.834000 15.9994 0 + 73897 TIP3 16544 TIP3 H1 HT 0.417000 1.00800 0 + 73898 TIP3 16544 TIP3 H2 HT 0.417000 1.00800 0 + 73899 TIP3 16545 TIP3 OH2 OT -0.834000 15.9994 0 + 73900 TIP3 16545 TIP3 H1 HT 0.417000 1.00800 0 + 73901 TIP3 16545 TIP3 H2 HT 0.417000 1.00800 0 + 73902 TIP3 16546 TIP3 OH2 OT -0.834000 15.9994 0 + 73903 TIP3 16546 TIP3 H1 HT 0.417000 1.00800 0 + 73904 TIP3 16546 TIP3 H2 HT 0.417000 1.00800 0 + 73905 TIP3 16547 TIP3 OH2 OT -0.834000 15.9994 0 + 73906 TIP3 16547 TIP3 H1 HT 0.417000 1.00800 0 + 73907 TIP3 16547 TIP3 H2 HT 0.417000 1.00800 0 + 73908 TIP3 16548 TIP3 OH2 OT -0.834000 15.9994 0 + 73909 TIP3 16548 TIP3 H1 HT 0.417000 1.00800 0 + 73910 TIP3 16548 TIP3 H2 HT 0.417000 1.00800 0 + 73911 TIP3 16549 TIP3 OH2 OT -0.834000 15.9994 0 + 73912 TIP3 16549 TIP3 H1 HT 0.417000 1.00800 0 + 73913 TIP3 16549 TIP3 H2 HT 0.417000 1.00800 0 + 73914 TIP3 16550 TIP3 OH2 OT -0.834000 15.9994 0 + 73915 TIP3 16550 TIP3 H1 HT 0.417000 1.00800 0 + 73916 TIP3 16550 TIP3 H2 HT 0.417000 1.00800 0 + 73917 TIP3 16551 TIP3 OH2 OT -0.834000 15.9994 0 + 73918 TIP3 16551 TIP3 H1 HT 0.417000 1.00800 0 + 73919 TIP3 16551 TIP3 H2 HT 0.417000 1.00800 0 + 73920 TIP3 16552 TIP3 OH2 OT -0.834000 15.9994 0 + 73921 TIP3 16552 TIP3 H1 HT 0.417000 1.00800 0 + 73922 TIP3 16552 TIP3 H2 HT 0.417000 1.00800 0 + 73923 TIP3 16553 TIP3 OH2 OT -0.834000 15.9994 0 + 73924 TIP3 16553 TIP3 H1 HT 0.417000 1.00800 0 + 73925 TIP3 16553 TIP3 H2 HT 0.417000 1.00800 0 + 73926 TIP3 16554 TIP3 OH2 OT -0.834000 15.9994 0 + 73927 TIP3 16554 TIP3 H1 HT 0.417000 1.00800 0 + 73928 TIP3 16554 TIP3 H2 HT 0.417000 1.00800 0 + 73929 TIP3 16555 TIP3 OH2 OT -0.834000 15.9994 0 + 73930 TIP3 16555 TIP3 H1 HT 0.417000 1.00800 0 + 73931 TIP3 16555 TIP3 H2 HT 0.417000 1.00800 0 + 73932 TIP3 16556 TIP3 OH2 OT -0.834000 15.9994 0 + 73933 TIP3 16556 TIP3 H1 HT 0.417000 1.00800 0 + 73934 TIP3 16556 TIP3 H2 HT 0.417000 1.00800 0 + 73935 TIP3 16557 TIP3 OH2 OT -0.834000 15.9994 0 + 73936 TIP3 16557 TIP3 H1 HT 0.417000 1.00800 0 + 73937 TIP3 16557 TIP3 H2 HT 0.417000 1.00800 0 + 73938 TIP3 16558 TIP3 OH2 OT -0.834000 15.9994 0 + 73939 TIP3 16558 TIP3 H1 HT 0.417000 1.00800 0 + 73940 TIP3 16558 TIP3 H2 HT 0.417000 1.00800 0 + 73941 TIP3 16559 TIP3 OH2 OT -0.834000 15.9994 0 + 73942 TIP3 16559 TIP3 H1 HT 0.417000 1.00800 0 + 73943 TIP3 16559 TIP3 H2 HT 0.417000 1.00800 0 + 73944 TIP3 16560 TIP3 OH2 OT -0.834000 15.9994 0 + 73945 TIP3 16560 TIP3 H1 HT 0.417000 1.00800 0 + 73946 TIP3 16560 TIP3 H2 HT 0.417000 1.00800 0 + 73947 TIP3 16561 TIP3 OH2 OT -0.834000 15.9994 0 + 73948 TIP3 16561 TIP3 H1 HT 0.417000 1.00800 0 + 73949 TIP3 16561 TIP3 H2 HT 0.417000 1.00800 0 + 73950 TIP3 16562 TIP3 OH2 OT -0.834000 15.9994 0 + 73951 TIP3 16562 TIP3 H1 HT 0.417000 1.00800 0 + 73952 TIP3 16562 TIP3 H2 HT 0.417000 1.00800 0 + 73953 TIP3 16563 TIP3 OH2 OT -0.834000 15.9994 0 + 73954 TIP3 16563 TIP3 H1 HT 0.417000 1.00800 0 + 73955 TIP3 16563 TIP3 H2 HT 0.417000 1.00800 0 + 73956 TIP3 16564 TIP3 OH2 OT -0.834000 15.9994 0 + 73957 TIP3 16564 TIP3 H1 HT 0.417000 1.00800 0 + 73958 TIP3 16564 TIP3 H2 HT 0.417000 1.00800 0 + 73959 TIP3 16565 TIP3 OH2 OT -0.834000 15.9994 0 + 73960 TIP3 16565 TIP3 H1 HT 0.417000 1.00800 0 + 73961 TIP3 16565 TIP3 H2 HT 0.417000 1.00800 0 + 73962 TIP3 16566 TIP3 OH2 OT -0.834000 15.9994 0 + 73963 TIP3 16566 TIP3 H1 HT 0.417000 1.00800 0 + 73964 TIP3 16566 TIP3 H2 HT 0.417000 1.00800 0 + 73965 TIP3 16567 TIP3 OH2 OT -0.834000 15.9994 0 + 73966 TIP3 16567 TIP3 H1 HT 0.417000 1.00800 0 + 73967 TIP3 16567 TIP3 H2 HT 0.417000 1.00800 0 + 73968 TIP3 16568 TIP3 OH2 OT -0.834000 15.9994 0 + 73969 TIP3 16568 TIP3 H1 HT 0.417000 1.00800 0 + 73970 TIP3 16568 TIP3 H2 HT 0.417000 1.00800 0 + 73971 TIP3 16569 TIP3 OH2 OT -0.834000 15.9994 0 + 73972 TIP3 16569 TIP3 H1 HT 0.417000 1.00800 0 + 73973 TIP3 16569 TIP3 H2 HT 0.417000 1.00800 0 + 73974 TIP3 16570 TIP3 OH2 OT -0.834000 15.9994 0 + 73975 TIP3 16570 TIP3 H1 HT 0.417000 1.00800 0 + 73976 TIP3 16570 TIP3 H2 HT 0.417000 1.00800 0 + 73977 TIP3 16571 TIP3 OH2 OT -0.834000 15.9994 0 + 73978 TIP3 16571 TIP3 H1 HT 0.417000 1.00800 0 + 73979 TIP3 16571 TIP3 H2 HT 0.417000 1.00800 0 + 73980 TIP3 16572 TIP3 OH2 OT -0.834000 15.9994 0 + 73981 TIP3 16572 TIP3 H1 HT 0.417000 1.00800 0 + 73982 TIP3 16572 TIP3 H2 HT 0.417000 1.00800 0 + 73983 TIP3 16573 TIP3 OH2 OT -0.834000 15.9994 0 + 73984 TIP3 16573 TIP3 H1 HT 0.417000 1.00800 0 + 73985 TIP3 16573 TIP3 H2 HT 0.417000 1.00800 0 + 73986 TIP3 16574 TIP3 OH2 OT -0.834000 15.9994 0 + 73987 TIP3 16574 TIP3 H1 HT 0.417000 1.00800 0 + 73988 TIP3 16574 TIP3 H2 HT 0.417000 1.00800 0 + 73989 TIP3 16575 TIP3 OH2 OT -0.834000 15.9994 0 + 73990 TIP3 16575 TIP3 H1 HT 0.417000 1.00800 0 + 73991 TIP3 16575 TIP3 H2 HT 0.417000 1.00800 0 + 73992 TIP3 16576 TIP3 OH2 OT -0.834000 15.9994 0 + 73993 TIP3 16576 TIP3 H1 HT 0.417000 1.00800 0 + 73994 TIP3 16576 TIP3 H2 HT 0.417000 1.00800 0 + 73995 TIP3 16577 TIP3 OH2 OT -0.834000 15.9994 0 + 73996 TIP3 16577 TIP3 H1 HT 0.417000 1.00800 0 + 73997 TIP3 16577 TIP3 H2 HT 0.417000 1.00800 0 + 73998 TIP3 16578 TIP3 OH2 OT -0.834000 15.9994 0 + 73999 TIP3 16578 TIP3 H1 HT 0.417000 1.00800 0 + 74000 TIP3 16578 TIP3 H2 HT 0.417000 1.00800 0 + 74001 TIP3 16579 TIP3 OH2 OT -0.834000 15.9994 0 + 74002 TIP3 16579 TIP3 H1 HT 0.417000 1.00800 0 + 74003 TIP3 16579 TIP3 H2 HT 0.417000 1.00800 0 + 74004 TIP3 16580 TIP3 OH2 OT -0.834000 15.9994 0 + 74005 TIP3 16580 TIP3 H1 HT 0.417000 1.00800 0 + 74006 TIP3 16580 TIP3 H2 HT 0.417000 1.00800 0 + 74007 TIP3 16581 TIP3 OH2 OT -0.834000 15.9994 0 + 74008 TIP3 16581 TIP3 H1 HT 0.417000 1.00800 0 + 74009 TIP3 16581 TIP3 H2 HT 0.417000 1.00800 0 + 74010 TIP3 16582 TIP3 OH2 OT -0.834000 15.9994 0 + 74011 TIP3 16582 TIP3 H1 HT 0.417000 1.00800 0 + 74012 TIP3 16582 TIP3 H2 HT 0.417000 1.00800 0 + 74013 TIP3 16583 TIP3 OH2 OT -0.834000 15.9994 0 + 74014 TIP3 16583 TIP3 H1 HT 0.417000 1.00800 0 + 74015 TIP3 16583 TIP3 H2 HT 0.417000 1.00800 0 + 74016 TIP3 16584 TIP3 OH2 OT -0.834000 15.9994 0 + 74017 TIP3 16584 TIP3 H1 HT 0.417000 1.00800 0 + 74018 TIP3 16584 TIP3 H2 HT 0.417000 1.00800 0 + 74019 TIP3 16585 TIP3 OH2 OT -0.834000 15.9994 0 + 74020 TIP3 16585 TIP3 H1 HT 0.417000 1.00800 0 + 74021 TIP3 16585 TIP3 H2 HT 0.417000 1.00800 0 + 74022 TIP3 16586 TIP3 OH2 OT -0.834000 15.9994 0 + 74023 TIP3 16586 TIP3 H1 HT 0.417000 1.00800 0 + 74024 TIP3 16586 TIP3 H2 HT 0.417000 1.00800 0 + 74025 TIP3 16587 TIP3 OH2 OT -0.834000 15.9994 0 + 74026 TIP3 16587 TIP3 H1 HT 0.417000 1.00800 0 + 74027 TIP3 16587 TIP3 H2 HT 0.417000 1.00800 0 + 74028 TIP3 16588 TIP3 OH2 OT -0.834000 15.9994 0 + 74029 TIP3 16588 TIP3 H1 HT 0.417000 1.00800 0 + 74030 TIP3 16588 TIP3 H2 HT 0.417000 1.00800 0 + 74031 TIP3 16589 TIP3 OH2 OT -0.834000 15.9994 0 + 74032 TIP3 16589 TIP3 H1 HT 0.417000 1.00800 0 + 74033 TIP3 16589 TIP3 H2 HT 0.417000 1.00800 0 + 74034 TIP3 16590 TIP3 OH2 OT -0.834000 15.9994 0 + 74035 TIP3 16590 TIP3 H1 HT 0.417000 1.00800 0 + 74036 TIP3 16590 TIP3 H2 HT 0.417000 1.00800 0 + 74037 TIP3 16591 TIP3 OH2 OT -0.834000 15.9994 0 + 74038 TIP3 16591 TIP3 H1 HT 0.417000 1.00800 0 + 74039 TIP3 16591 TIP3 H2 HT 0.417000 1.00800 0 + 74040 TIP3 16592 TIP3 OH2 OT -0.834000 15.9994 0 + 74041 TIP3 16592 TIP3 H1 HT 0.417000 1.00800 0 + 74042 TIP3 16592 TIP3 H2 HT 0.417000 1.00800 0 + 74043 TIP3 16593 TIP3 OH2 OT -0.834000 15.9994 0 + 74044 TIP3 16593 TIP3 H1 HT 0.417000 1.00800 0 + 74045 TIP3 16593 TIP3 H2 HT 0.417000 1.00800 0 + 74046 TIP3 16594 TIP3 OH2 OT -0.834000 15.9994 0 + 74047 TIP3 16594 TIP3 H1 HT 0.417000 1.00800 0 + 74048 TIP3 16594 TIP3 H2 HT 0.417000 1.00800 0 + 74049 TIP3 16595 TIP3 OH2 OT -0.834000 15.9994 0 + 74050 TIP3 16595 TIP3 H1 HT 0.417000 1.00800 0 + 74051 TIP3 16595 TIP3 H2 HT 0.417000 1.00800 0 + 74052 TIP3 16596 TIP3 OH2 OT -0.834000 15.9994 0 + 74053 TIP3 16596 TIP3 H1 HT 0.417000 1.00800 0 + 74054 TIP3 16596 TIP3 H2 HT 0.417000 1.00800 0 + 74055 TIP3 16597 TIP3 OH2 OT -0.834000 15.9994 0 + 74056 TIP3 16597 TIP3 H1 HT 0.417000 1.00800 0 + 74057 TIP3 16597 TIP3 H2 HT 0.417000 1.00800 0 + 74058 TIP3 16598 TIP3 OH2 OT -0.834000 15.9994 0 + 74059 TIP3 16598 TIP3 H1 HT 0.417000 1.00800 0 + 74060 TIP3 16598 TIP3 H2 HT 0.417000 1.00800 0 + 74061 TIP3 16599 TIP3 OH2 OT -0.834000 15.9994 0 + 74062 TIP3 16599 TIP3 H1 HT 0.417000 1.00800 0 + 74063 TIP3 16599 TIP3 H2 HT 0.417000 1.00800 0 + 74064 TIP3 16600 TIP3 OH2 OT -0.834000 15.9994 0 + 74065 TIP3 16600 TIP3 H1 HT 0.417000 1.00800 0 + 74066 TIP3 16600 TIP3 H2 HT 0.417000 1.00800 0 + 74067 TIP3 16601 TIP3 OH2 OT -0.834000 15.9994 0 + 74068 TIP3 16601 TIP3 H1 HT 0.417000 1.00800 0 + 74069 TIP3 16601 TIP3 H2 HT 0.417000 1.00800 0 + 74070 TIP3 16602 TIP3 OH2 OT -0.834000 15.9994 0 + 74071 TIP3 16602 TIP3 H1 HT 0.417000 1.00800 0 + 74072 TIP3 16602 TIP3 H2 HT 0.417000 1.00800 0 + 74073 TIP3 16603 TIP3 OH2 OT -0.834000 15.9994 0 + 74074 TIP3 16603 TIP3 H1 HT 0.417000 1.00800 0 + 74075 TIP3 16603 TIP3 H2 HT 0.417000 1.00800 0 + 74076 TIP3 16604 TIP3 OH2 OT -0.834000 15.9994 0 + 74077 TIP3 16604 TIP3 H1 HT 0.417000 1.00800 0 + 74078 TIP3 16604 TIP3 H2 HT 0.417000 1.00800 0 + 74079 TIP3 16605 TIP3 OH2 OT -0.834000 15.9994 0 + 74080 TIP3 16605 TIP3 H1 HT 0.417000 1.00800 0 + 74081 TIP3 16605 TIP3 H2 HT 0.417000 1.00800 0 + 74082 TIP3 16606 TIP3 OH2 OT -0.834000 15.9994 0 + 74083 TIP3 16606 TIP3 H1 HT 0.417000 1.00800 0 + 74084 TIP3 16606 TIP3 H2 HT 0.417000 1.00800 0 + 74085 TIP3 16607 TIP3 OH2 OT -0.834000 15.9994 0 + 74086 TIP3 16607 TIP3 H1 HT 0.417000 1.00800 0 + 74087 TIP3 16607 TIP3 H2 HT 0.417000 1.00800 0 + 74088 TIP3 16608 TIP3 OH2 OT -0.834000 15.9994 0 + 74089 TIP3 16608 TIP3 H1 HT 0.417000 1.00800 0 + 74090 TIP3 16608 TIP3 H2 HT 0.417000 1.00800 0 + 74091 TIP3 16609 TIP3 OH2 OT -0.834000 15.9994 0 + 74092 TIP3 16609 TIP3 H1 HT 0.417000 1.00800 0 + 74093 TIP3 16609 TIP3 H2 HT 0.417000 1.00800 0 + 74094 TIP3 16610 TIP3 OH2 OT -0.834000 15.9994 0 + 74095 TIP3 16610 TIP3 H1 HT 0.417000 1.00800 0 + 74096 TIP3 16610 TIP3 H2 HT 0.417000 1.00800 0 + 74097 TIP3 16611 TIP3 OH2 OT -0.834000 15.9994 0 + 74098 TIP3 16611 TIP3 H1 HT 0.417000 1.00800 0 + 74099 TIP3 16611 TIP3 H2 HT 0.417000 1.00800 0 + 74100 TIP3 16612 TIP3 OH2 OT -0.834000 15.9994 0 + 74101 TIP3 16612 TIP3 H1 HT 0.417000 1.00800 0 + 74102 TIP3 16612 TIP3 H2 HT 0.417000 1.00800 0 + 74103 TIP3 16613 TIP3 OH2 OT -0.834000 15.9994 0 + 74104 TIP3 16613 TIP3 H1 HT 0.417000 1.00800 0 + 74105 TIP3 16613 TIP3 H2 HT 0.417000 1.00800 0 + 74106 TIP3 16614 TIP3 OH2 OT -0.834000 15.9994 0 + 74107 TIP3 16614 TIP3 H1 HT 0.417000 1.00800 0 + 74108 TIP3 16614 TIP3 H2 HT 0.417000 1.00800 0 + 74109 TIP3 16615 TIP3 OH2 OT -0.834000 15.9994 0 + 74110 TIP3 16615 TIP3 H1 HT 0.417000 1.00800 0 + 74111 TIP3 16615 TIP3 H2 HT 0.417000 1.00800 0 + 74112 TIP3 16616 TIP3 OH2 OT -0.834000 15.9994 0 + 74113 TIP3 16616 TIP3 H1 HT 0.417000 1.00800 0 + 74114 TIP3 16616 TIP3 H2 HT 0.417000 1.00800 0 + 74115 TIP3 16617 TIP3 OH2 OT -0.834000 15.9994 0 + 74116 TIP3 16617 TIP3 H1 HT 0.417000 1.00800 0 + 74117 TIP3 16617 TIP3 H2 HT 0.417000 1.00800 0 + 74118 TIP3 16618 TIP3 OH2 OT -0.834000 15.9994 0 + 74119 TIP3 16618 TIP3 H1 HT 0.417000 1.00800 0 + 74120 TIP3 16618 TIP3 H2 HT 0.417000 1.00800 0 + 74121 TIP3 16619 TIP3 OH2 OT -0.834000 15.9994 0 + 74122 TIP3 16619 TIP3 H1 HT 0.417000 1.00800 0 + 74123 TIP3 16619 TIP3 H2 HT 0.417000 1.00800 0 + 74124 TIP3 16620 TIP3 OH2 OT -0.834000 15.9994 0 + 74125 TIP3 16620 TIP3 H1 HT 0.417000 1.00800 0 + 74126 TIP3 16620 TIP3 H2 HT 0.417000 1.00800 0 + 74127 TIP3 16621 TIP3 OH2 OT -0.834000 15.9994 0 + 74128 TIP3 16621 TIP3 H1 HT 0.417000 1.00800 0 + 74129 TIP3 16621 TIP3 H2 HT 0.417000 1.00800 0 + 74130 TIP3 16622 TIP3 OH2 OT -0.834000 15.9994 0 + 74131 TIP3 16622 TIP3 H1 HT 0.417000 1.00800 0 + 74132 TIP3 16622 TIP3 H2 HT 0.417000 1.00800 0 + 74133 TIP3 16623 TIP3 OH2 OT -0.834000 15.9994 0 + 74134 TIP3 16623 TIP3 H1 HT 0.417000 1.00800 0 + 74135 TIP3 16623 TIP3 H2 HT 0.417000 1.00800 0 + 74136 TIP3 16624 TIP3 OH2 OT -0.834000 15.9994 0 + 74137 TIP3 16624 TIP3 H1 HT 0.417000 1.00800 0 + 74138 TIP3 16624 TIP3 H2 HT 0.417000 1.00800 0 + 74139 TIP3 16625 TIP3 OH2 OT -0.834000 15.9994 0 + 74140 TIP3 16625 TIP3 H1 HT 0.417000 1.00800 0 + 74141 TIP3 16625 TIP3 H2 HT 0.417000 1.00800 0 + 74142 TIP3 16626 TIP3 OH2 OT -0.834000 15.9994 0 + 74143 TIP3 16626 TIP3 H1 HT 0.417000 1.00800 0 + 74144 TIP3 16626 TIP3 H2 HT 0.417000 1.00800 0 + 74145 TIP3 16627 TIP3 OH2 OT -0.834000 15.9994 0 + 74146 TIP3 16627 TIP3 H1 HT 0.417000 1.00800 0 + 74147 TIP3 16627 TIP3 H2 HT 0.417000 1.00800 0 + 74148 TIP3 16628 TIP3 OH2 OT -0.834000 15.9994 0 + 74149 TIP3 16628 TIP3 H1 HT 0.417000 1.00800 0 + 74150 TIP3 16628 TIP3 H2 HT 0.417000 1.00800 0 + 74151 TIP3 16629 TIP3 OH2 OT -0.834000 15.9994 0 + 74152 TIP3 16629 TIP3 H1 HT 0.417000 1.00800 0 + 74153 TIP3 16629 TIP3 H2 HT 0.417000 1.00800 0 + 74154 TIP3 16630 TIP3 OH2 OT -0.834000 15.9994 0 + 74155 TIP3 16630 TIP3 H1 HT 0.417000 1.00800 0 + 74156 TIP3 16630 TIP3 H2 HT 0.417000 1.00800 0 + 74157 TIP3 16631 TIP3 OH2 OT -0.834000 15.9994 0 + 74158 TIP3 16631 TIP3 H1 HT 0.417000 1.00800 0 + 74159 TIP3 16631 TIP3 H2 HT 0.417000 1.00800 0 + 74160 TIP3 16632 TIP3 OH2 OT -0.834000 15.9994 0 + 74161 TIP3 16632 TIP3 H1 HT 0.417000 1.00800 0 + 74162 TIP3 16632 TIP3 H2 HT 0.417000 1.00800 0 + 74163 TIP3 16633 TIP3 OH2 OT -0.834000 15.9994 0 + 74164 TIP3 16633 TIP3 H1 HT 0.417000 1.00800 0 + 74165 TIP3 16633 TIP3 H2 HT 0.417000 1.00800 0 + 74166 TIP3 16634 TIP3 OH2 OT -0.834000 15.9994 0 + 74167 TIP3 16634 TIP3 H1 HT 0.417000 1.00800 0 + 74168 TIP3 16634 TIP3 H2 HT 0.417000 1.00800 0 + 74169 TIP3 16635 TIP3 OH2 OT -0.834000 15.9994 0 + 74170 TIP3 16635 TIP3 H1 HT 0.417000 1.00800 0 + 74171 TIP3 16635 TIP3 H2 HT 0.417000 1.00800 0 + 74172 TIP3 16636 TIP3 OH2 OT -0.834000 15.9994 0 + 74173 TIP3 16636 TIP3 H1 HT 0.417000 1.00800 0 + 74174 TIP3 16636 TIP3 H2 HT 0.417000 1.00800 0 + 74175 TIP3 16637 TIP3 OH2 OT -0.834000 15.9994 0 + 74176 TIP3 16637 TIP3 H1 HT 0.417000 1.00800 0 + 74177 TIP3 16637 TIP3 H2 HT 0.417000 1.00800 0 + 74178 TIP3 16638 TIP3 OH2 OT -0.834000 15.9994 0 + 74179 TIP3 16638 TIP3 H1 HT 0.417000 1.00800 0 + 74180 TIP3 16638 TIP3 H2 HT 0.417000 1.00800 0 + 74181 TIP3 16639 TIP3 OH2 OT -0.834000 15.9994 0 + 74182 TIP3 16639 TIP3 H1 HT 0.417000 1.00800 0 + 74183 TIP3 16639 TIP3 H2 HT 0.417000 1.00800 0 + 74184 TIP3 16640 TIP3 OH2 OT -0.834000 15.9994 0 + 74185 TIP3 16640 TIP3 H1 HT 0.417000 1.00800 0 + 74186 TIP3 16640 TIP3 H2 HT 0.417000 1.00800 0 + 74187 TIP3 16641 TIP3 OH2 OT -0.834000 15.9994 0 + 74188 TIP3 16641 TIP3 H1 HT 0.417000 1.00800 0 + 74189 TIP3 16641 TIP3 H2 HT 0.417000 1.00800 0 + 74190 TIP3 16642 TIP3 OH2 OT -0.834000 15.9994 0 + 74191 TIP3 16642 TIP3 H1 HT 0.417000 1.00800 0 + 74192 TIP3 16642 TIP3 H2 HT 0.417000 1.00800 0 + 74193 TIP3 16643 TIP3 OH2 OT -0.834000 15.9994 0 + 74194 TIP3 16643 TIP3 H1 HT 0.417000 1.00800 0 + 74195 TIP3 16643 TIP3 H2 HT 0.417000 1.00800 0 + 74196 TIP3 16644 TIP3 OH2 OT -0.834000 15.9994 0 + 74197 TIP3 16644 TIP3 H1 HT 0.417000 1.00800 0 + 74198 TIP3 16644 TIP3 H2 HT 0.417000 1.00800 0 + 74199 TIP3 16645 TIP3 OH2 OT -0.834000 15.9994 0 + 74200 TIP3 16645 TIP3 H1 HT 0.417000 1.00800 0 + 74201 TIP3 16645 TIP3 H2 HT 0.417000 1.00800 0 + 74202 TIP3 16646 TIP3 OH2 OT -0.834000 15.9994 0 + 74203 TIP3 16646 TIP3 H1 HT 0.417000 1.00800 0 + 74204 TIP3 16646 TIP3 H2 HT 0.417000 1.00800 0 + 74205 TIP3 16647 TIP3 OH2 OT -0.834000 15.9994 0 + 74206 TIP3 16647 TIP3 H1 HT 0.417000 1.00800 0 + 74207 TIP3 16647 TIP3 H2 HT 0.417000 1.00800 0 + 74208 TIP3 16648 TIP3 OH2 OT -0.834000 15.9994 0 + 74209 TIP3 16648 TIP3 H1 HT 0.417000 1.00800 0 + 74210 TIP3 16648 TIP3 H2 HT 0.417000 1.00800 0 + 74211 TIP3 16649 TIP3 OH2 OT -0.834000 15.9994 0 + 74212 TIP3 16649 TIP3 H1 HT 0.417000 1.00800 0 + 74213 TIP3 16649 TIP3 H2 HT 0.417000 1.00800 0 + 74214 TIP3 16650 TIP3 OH2 OT -0.834000 15.9994 0 + 74215 TIP3 16650 TIP3 H1 HT 0.417000 1.00800 0 + 74216 TIP3 16650 TIP3 H2 HT 0.417000 1.00800 0 + 74217 TIP3 16651 TIP3 OH2 OT -0.834000 15.9994 0 + 74218 TIP3 16651 TIP3 H1 HT 0.417000 1.00800 0 + 74219 TIP3 16651 TIP3 H2 HT 0.417000 1.00800 0 + 74220 TIP3 16652 TIP3 OH2 OT -0.834000 15.9994 0 + 74221 TIP3 16652 TIP3 H1 HT 0.417000 1.00800 0 + 74222 TIP3 16652 TIP3 H2 HT 0.417000 1.00800 0 + 74223 TIP3 16653 TIP3 OH2 OT -0.834000 15.9994 0 + 74224 TIP3 16653 TIP3 H1 HT 0.417000 1.00800 0 + 74225 TIP3 16653 TIP3 H2 HT 0.417000 1.00800 0 + 74226 TIP3 16654 TIP3 OH2 OT -0.834000 15.9994 0 + 74227 TIP3 16654 TIP3 H1 HT 0.417000 1.00800 0 + 74228 TIP3 16654 TIP3 H2 HT 0.417000 1.00800 0 + 74229 TIP3 16655 TIP3 OH2 OT -0.834000 15.9994 0 + 74230 TIP3 16655 TIP3 H1 HT 0.417000 1.00800 0 + 74231 TIP3 16655 TIP3 H2 HT 0.417000 1.00800 0 + 74232 TIP3 16656 TIP3 OH2 OT -0.834000 15.9994 0 + 74233 TIP3 16656 TIP3 H1 HT 0.417000 1.00800 0 + 74234 TIP3 16656 TIP3 H2 HT 0.417000 1.00800 0 + 74235 TIP3 16657 TIP3 OH2 OT -0.834000 15.9994 0 + 74236 TIP3 16657 TIP3 H1 HT 0.417000 1.00800 0 + 74237 TIP3 16657 TIP3 H2 HT 0.417000 1.00800 0 + 74238 TIP3 16658 TIP3 OH2 OT -0.834000 15.9994 0 + 74239 TIP3 16658 TIP3 H1 HT 0.417000 1.00800 0 + 74240 TIP3 16658 TIP3 H2 HT 0.417000 1.00800 0 + 74241 TIP3 16659 TIP3 OH2 OT -0.834000 15.9994 0 + 74242 TIP3 16659 TIP3 H1 HT 0.417000 1.00800 0 + 74243 TIP3 16659 TIP3 H2 HT 0.417000 1.00800 0 + 74244 TIP3 16660 TIP3 OH2 OT -0.834000 15.9994 0 + 74245 TIP3 16660 TIP3 H1 HT 0.417000 1.00800 0 + 74246 TIP3 16660 TIP3 H2 HT 0.417000 1.00800 0 + 74247 TIP3 16661 TIP3 OH2 OT -0.834000 15.9994 0 + 74248 TIP3 16661 TIP3 H1 HT 0.417000 1.00800 0 + 74249 TIP3 16661 TIP3 H2 HT 0.417000 1.00800 0 + 74250 TIP3 16662 TIP3 OH2 OT -0.834000 15.9994 0 + 74251 TIP3 16662 TIP3 H1 HT 0.417000 1.00800 0 + 74252 TIP3 16662 TIP3 H2 HT 0.417000 1.00800 0 + 74253 TIP3 16663 TIP3 OH2 OT -0.834000 15.9994 0 + 74254 TIP3 16663 TIP3 H1 HT 0.417000 1.00800 0 + 74255 TIP3 16663 TIP3 H2 HT 0.417000 1.00800 0 + 74256 TIP3 16664 TIP3 OH2 OT -0.834000 15.9994 0 + 74257 TIP3 16664 TIP3 H1 HT 0.417000 1.00800 0 + 74258 TIP3 16664 TIP3 H2 HT 0.417000 1.00800 0 + 74259 TIP3 16665 TIP3 OH2 OT -0.834000 15.9994 0 + 74260 TIP3 16665 TIP3 H1 HT 0.417000 1.00800 0 + 74261 TIP3 16665 TIP3 H2 HT 0.417000 1.00800 0 + 74262 TIP3 16666 TIP3 OH2 OT -0.834000 15.9994 0 + 74263 TIP3 16666 TIP3 H1 HT 0.417000 1.00800 0 + 74264 TIP3 16666 TIP3 H2 HT 0.417000 1.00800 0 + 74265 TIP3 16667 TIP3 OH2 OT -0.834000 15.9994 0 + 74266 TIP3 16667 TIP3 H1 HT 0.417000 1.00800 0 + 74267 TIP3 16667 TIP3 H2 HT 0.417000 1.00800 0 + 74268 TIP3 16668 TIP3 OH2 OT -0.834000 15.9994 0 + 74269 TIP3 16668 TIP3 H1 HT 0.417000 1.00800 0 + 74270 TIP3 16668 TIP3 H2 HT 0.417000 1.00800 0 + 74271 TIP3 16669 TIP3 OH2 OT -0.834000 15.9994 0 + 74272 TIP3 16669 TIP3 H1 HT 0.417000 1.00800 0 + 74273 TIP3 16669 TIP3 H2 HT 0.417000 1.00800 0 + 74274 TIP3 16670 TIP3 OH2 OT -0.834000 15.9994 0 + 74275 TIP3 16670 TIP3 H1 HT 0.417000 1.00800 0 + 74276 TIP3 16670 TIP3 H2 HT 0.417000 1.00800 0 + 74277 TIP3 16671 TIP3 OH2 OT -0.834000 15.9994 0 + 74278 TIP3 16671 TIP3 H1 HT 0.417000 1.00800 0 + 74279 TIP3 16671 TIP3 H2 HT 0.417000 1.00800 0 + 74280 TIP3 16672 TIP3 OH2 OT -0.834000 15.9994 0 + 74281 TIP3 16672 TIP3 H1 HT 0.417000 1.00800 0 + 74282 TIP3 16672 TIP3 H2 HT 0.417000 1.00800 0 + 74283 TIP3 16673 TIP3 OH2 OT -0.834000 15.9994 0 + 74284 TIP3 16673 TIP3 H1 HT 0.417000 1.00800 0 + 74285 TIP3 16673 TIP3 H2 HT 0.417000 1.00800 0 + 74286 TIP3 16674 TIP3 OH2 OT -0.834000 15.9994 0 + 74287 TIP3 16674 TIP3 H1 HT 0.417000 1.00800 0 + 74288 TIP3 16674 TIP3 H2 HT 0.417000 1.00800 0 + 74289 TIP3 16675 TIP3 OH2 OT -0.834000 15.9994 0 + 74290 TIP3 16675 TIP3 H1 HT 0.417000 1.00800 0 + 74291 TIP3 16675 TIP3 H2 HT 0.417000 1.00800 0 + 74292 TIP3 16676 TIP3 OH2 OT -0.834000 15.9994 0 + 74293 TIP3 16676 TIP3 H1 HT 0.417000 1.00800 0 + 74294 TIP3 16676 TIP3 H2 HT 0.417000 1.00800 0 + 74295 TIP3 16677 TIP3 OH2 OT -0.834000 15.9994 0 + 74296 TIP3 16677 TIP3 H1 HT 0.417000 1.00800 0 + 74297 TIP3 16677 TIP3 H2 HT 0.417000 1.00800 0 + 74298 TIP3 16678 TIP3 OH2 OT -0.834000 15.9994 0 + 74299 TIP3 16678 TIP3 H1 HT 0.417000 1.00800 0 + 74300 TIP3 16678 TIP3 H2 HT 0.417000 1.00800 0 + 74301 TIP3 16679 TIP3 OH2 OT -0.834000 15.9994 0 + 74302 TIP3 16679 TIP3 H1 HT 0.417000 1.00800 0 + 74303 TIP3 16679 TIP3 H2 HT 0.417000 1.00800 0 + 74304 TIP3 16680 TIP3 OH2 OT -0.834000 15.9994 0 + 74305 TIP3 16680 TIP3 H1 HT 0.417000 1.00800 0 + 74306 TIP3 16680 TIP3 H2 HT 0.417000 1.00800 0 + 74307 TIP3 16681 TIP3 OH2 OT -0.834000 15.9994 0 + 74308 TIP3 16681 TIP3 H1 HT 0.417000 1.00800 0 + 74309 TIP3 16681 TIP3 H2 HT 0.417000 1.00800 0 + 74310 TIP3 16682 TIP3 OH2 OT -0.834000 15.9994 0 + 74311 TIP3 16682 TIP3 H1 HT 0.417000 1.00800 0 + 74312 TIP3 16682 TIP3 H2 HT 0.417000 1.00800 0 + 74313 TIP3 16683 TIP3 OH2 OT -0.834000 15.9994 0 + 74314 TIP3 16683 TIP3 H1 HT 0.417000 1.00800 0 + 74315 TIP3 16683 TIP3 H2 HT 0.417000 1.00800 0 + 74316 TIP3 16684 TIP3 OH2 OT -0.834000 15.9994 0 + 74317 TIP3 16684 TIP3 H1 HT 0.417000 1.00800 0 + 74318 TIP3 16684 TIP3 H2 HT 0.417000 1.00800 0 + 74319 TIP3 16685 TIP3 OH2 OT -0.834000 15.9994 0 + 74320 TIP3 16685 TIP3 H1 HT 0.417000 1.00800 0 + 74321 TIP3 16685 TIP3 H2 HT 0.417000 1.00800 0 + 74322 TIP3 16686 TIP3 OH2 OT -0.834000 15.9994 0 + 74323 TIP3 16686 TIP3 H1 HT 0.417000 1.00800 0 + 74324 TIP3 16686 TIP3 H2 HT 0.417000 1.00800 0 + 74325 TIP3 16687 TIP3 OH2 OT -0.834000 15.9994 0 + 74326 TIP3 16687 TIP3 H1 HT 0.417000 1.00800 0 + 74327 TIP3 16687 TIP3 H2 HT 0.417000 1.00800 0 + 74328 TIP3 16688 TIP3 OH2 OT -0.834000 15.9994 0 + 74329 TIP3 16688 TIP3 H1 HT 0.417000 1.00800 0 + 74330 TIP3 16688 TIP3 H2 HT 0.417000 1.00800 0 + 74331 TIP3 16689 TIP3 OH2 OT -0.834000 15.9994 0 + 74332 TIP3 16689 TIP3 H1 HT 0.417000 1.00800 0 + 74333 TIP3 16689 TIP3 H2 HT 0.417000 1.00800 0 + 74334 TIP3 16690 TIP3 OH2 OT -0.834000 15.9994 0 + 74335 TIP3 16690 TIP3 H1 HT 0.417000 1.00800 0 + 74336 TIP3 16690 TIP3 H2 HT 0.417000 1.00800 0 + 74337 TIP3 16691 TIP3 OH2 OT -0.834000 15.9994 0 + 74338 TIP3 16691 TIP3 H1 HT 0.417000 1.00800 0 + 74339 TIP3 16691 TIP3 H2 HT 0.417000 1.00800 0 + 74340 TIP3 16692 TIP3 OH2 OT -0.834000 15.9994 0 + 74341 TIP3 16692 TIP3 H1 HT 0.417000 1.00800 0 + 74342 TIP3 16692 TIP3 H2 HT 0.417000 1.00800 0 + 74343 TIP3 16693 TIP3 OH2 OT -0.834000 15.9994 0 + 74344 TIP3 16693 TIP3 H1 HT 0.417000 1.00800 0 + 74345 TIP3 16693 TIP3 H2 HT 0.417000 1.00800 0 + 74346 TIP3 16694 TIP3 OH2 OT -0.834000 15.9994 0 + 74347 TIP3 16694 TIP3 H1 HT 0.417000 1.00800 0 + 74348 TIP3 16694 TIP3 H2 HT 0.417000 1.00800 0 + 74349 TIP3 16695 TIP3 OH2 OT -0.834000 15.9994 0 + 74350 TIP3 16695 TIP3 H1 HT 0.417000 1.00800 0 + 74351 TIP3 16695 TIP3 H2 HT 0.417000 1.00800 0 + 74352 TIP3 16696 TIP3 OH2 OT -0.834000 15.9994 0 + 74353 TIP3 16696 TIP3 H1 HT 0.417000 1.00800 0 + 74354 TIP3 16696 TIP3 H2 HT 0.417000 1.00800 0 + 74355 TIP3 16697 TIP3 OH2 OT -0.834000 15.9994 0 + 74356 TIP3 16697 TIP3 H1 HT 0.417000 1.00800 0 + 74357 TIP3 16697 TIP3 H2 HT 0.417000 1.00800 0 + 74358 TIP3 16698 TIP3 OH2 OT -0.834000 15.9994 0 + 74359 TIP3 16698 TIP3 H1 HT 0.417000 1.00800 0 + 74360 TIP3 16698 TIP3 H2 HT 0.417000 1.00800 0 + 74361 TIP3 16699 TIP3 OH2 OT -0.834000 15.9994 0 + 74362 TIP3 16699 TIP3 H1 HT 0.417000 1.00800 0 + 74363 TIP3 16699 TIP3 H2 HT 0.417000 1.00800 0 + 74364 TIP3 16700 TIP3 OH2 OT -0.834000 15.9994 0 + 74365 TIP3 16700 TIP3 H1 HT 0.417000 1.00800 0 + 74366 TIP3 16700 TIP3 H2 HT 0.417000 1.00800 0 + 74367 TIP3 16701 TIP3 OH2 OT -0.834000 15.9994 0 + 74368 TIP3 16701 TIP3 H1 HT 0.417000 1.00800 0 + 74369 TIP3 16701 TIP3 H2 HT 0.417000 1.00800 0 + 74370 TIP3 16702 TIP3 OH2 OT -0.834000 15.9994 0 + 74371 TIP3 16702 TIP3 H1 HT 0.417000 1.00800 0 + 74372 TIP3 16702 TIP3 H2 HT 0.417000 1.00800 0 + 74373 TIP3 16703 TIP3 OH2 OT -0.834000 15.9994 0 + 74374 TIP3 16703 TIP3 H1 HT 0.417000 1.00800 0 + 74375 TIP3 16703 TIP3 H2 HT 0.417000 1.00800 0 + 74376 TIP3 16704 TIP3 OH2 OT -0.834000 15.9994 0 + 74377 TIP3 16704 TIP3 H1 HT 0.417000 1.00800 0 + 74378 TIP3 16704 TIP3 H2 HT 0.417000 1.00800 0 + 74379 TIP3 16705 TIP3 OH2 OT -0.834000 15.9994 0 + 74380 TIP3 16705 TIP3 H1 HT 0.417000 1.00800 0 + 74381 TIP3 16705 TIP3 H2 HT 0.417000 1.00800 0 + 74382 TIP3 16706 TIP3 OH2 OT -0.834000 15.9994 0 + 74383 TIP3 16706 TIP3 H1 HT 0.417000 1.00800 0 + 74384 TIP3 16706 TIP3 H2 HT 0.417000 1.00800 0 + 74385 TIP3 16707 TIP3 OH2 OT -0.834000 15.9994 0 + 74386 TIP3 16707 TIP3 H1 HT 0.417000 1.00800 0 + 74387 TIP3 16707 TIP3 H2 HT 0.417000 1.00800 0 + 74388 TIP3 16708 TIP3 OH2 OT -0.834000 15.9994 0 + 74389 TIP3 16708 TIP3 H1 HT 0.417000 1.00800 0 + 74390 TIP3 16708 TIP3 H2 HT 0.417000 1.00800 0 + 74391 TIP3 16709 TIP3 OH2 OT -0.834000 15.9994 0 + 74392 TIP3 16709 TIP3 H1 HT 0.417000 1.00800 0 + 74393 TIP3 16709 TIP3 H2 HT 0.417000 1.00800 0 + 74394 TIP3 16710 TIP3 OH2 OT -0.834000 15.9994 0 + 74395 TIP3 16710 TIP3 H1 HT 0.417000 1.00800 0 + 74396 TIP3 16710 TIP3 H2 HT 0.417000 1.00800 0 + 74397 TIP3 16711 TIP3 OH2 OT -0.834000 15.9994 0 + 74398 TIP3 16711 TIP3 H1 HT 0.417000 1.00800 0 + 74399 TIP3 16711 TIP3 H2 HT 0.417000 1.00800 0 + 74400 TIP3 16712 TIP3 OH2 OT -0.834000 15.9994 0 + 74401 TIP3 16712 TIP3 H1 HT 0.417000 1.00800 0 + 74402 TIP3 16712 TIP3 H2 HT 0.417000 1.00800 0 + 74403 TIP3 16713 TIP3 OH2 OT -0.834000 15.9994 0 + 74404 TIP3 16713 TIP3 H1 HT 0.417000 1.00800 0 + 74405 TIP3 16713 TIP3 H2 HT 0.417000 1.00800 0 + 74406 TIP3 16714 TIP3 OH2 OT -0.834000 15.9994 0 + 74407 TIP3 16714 TIP3 H1 HT 0.417000 1.00800 0 + 74408 TIP3 16714 TIP3 H2 HT 0.417000 1.00800 0 + 74409 TIP3 16715 TIP3 OH2 OT -0.834000 15.9994 0 + 74410 TIP3 16715 TIP3 H1 HT 0.417000 1.00800 0 + 74411 TIP3 16715 TIP3 H2 HT 0.417000 1.00800 0 + 74412 TIP3 16716 TIP3 OH2 OT -0.834000 15.9994 0 + 74413 TIP3 16716 TIP3 H1 HT 0.417000 1.00800 0 + 74414 TIP3 16716 TIP3 H2 HT 0.417000 1.00800 0 + 74415 TIP3 16717 TIP3 OH2 OT -0.834000 15.9994 0 + 74416 TIP3 16717 TIP3 H1 HT 0.417000 1.00800 0 + 74417 TIP3 16717 TIP3 H2 HT 0.417000 1.00800 0 + 74418 TIP3 16718 TIP3 OH2 OT -0.834000 15.9994 0 + 74419 TIP3 16718 TIP3 H1 HT 0.417000 1.00800 0 + 74420 TIP3 16718 TIP3 H2 HT 0.417000 1.00800 0 + 74421 TIP3 16719 TIP3 OH2 OT -0.834000 15.9994 0 + 74422 TIP3 16719 TIP3 H1 HT 0.417000 1.00800 0 + 74423 TIP3 16719 TIP3 H2 HT 0.417000 1.00800 0 + 74424 TIP3 16720 TIP3 OH2 OT -0.834000 15.9994 0 + 74425 TIP3 16720 TIP3 H1 HT 0.417000 1.00800 0 + 74426 TIP3 16720 TIP3 H2 HT 0.417000 1.00800 0 + 74427 TIP3 16721 TIP3 OH2 OT -0.834000 15.9994 0 + 74428 TIP3 16721 TIP3 H1 HT 0.417000 1.00800 0 + 74429 TIP3 16721 TIP3 H2 HT 0.417000 1.00800 0 + 74430 TIP3 16722 TIP3 OH2 OT -0.834000 15.9994 0 + 74431 TIP3 16722 TIP3 H1 HT 0.417000 1.00800 0 + 74432 TIP3 16722 TIP3 H2 HT 0.417000 1.00800 0 + 74433 TIP3 16723 TIP3 OH2 OT -0.834000 15.9994 0 + 74434 TIP3 16723 TIP3 H1 HT 0.417000 1.00800 0 + 74435 TIP3 16723 TIP3 H2 HT 0.417000 1.00800 0 + 74436 TIP3 16724 TIP3 OH2 OT -0.834000 15.9994 0 + 74437 TIP3 16724 TIP3 H1 HT 0.417000 1.00800 0 + 74438 TIP3 16724 TIP3 H2 HT 0.417000 1.00800 0 + 74439 TIP3 16725 TIP3 OH2 OT -0.834000 15.9994 0 + 74440 TIP3 16725 TIP3 H1 HT 0.417000 1.00800 0 + 74441 TIP3 16725 TIP3 H2 HT 0.417000 1.00800 0 + 74442 TIP3 16726 TIP3 OH2 OT -0.834000 15.9994 0 + 74443 TIP3 16726 TIP3 H1 HT 0.417000 1.00800 0 + 74444 TIP3 16726 TIP3 H2 HT 0.417000 1.00800 0 + 74445 TIP3 16727 TIP3 OH2 OT -0.834000 15.9994 0 + 74446 TIP3 16727 TIP3 H1 HT 0.417000 1.00800 0 + 74447 TIP3 16727 TIP3 H2 HT 0.417000 1.00800 0 + 74448 TIP3 16728 TIP3 OH2 OT -0.834000 15.9994 0 + 74449 TIP3 16728 TIP3 H1 HT 0.417000 1.00800 0 + 74450 TIP3 16728 TIP3 H2 HT 0.417000 1.00800 0 + 74451 TIP3 16729 TIP3 OH2 OT -0.834000 15.9994 0 + 74452 TIP3 16729 TIP3 H1 HT 0.417000 1.00800 0 + 74453 TIP3 16729 TIP3 H2 HT 0.417000 1.00800 0 + 74454 TIP3 16730 TIP3 OH2 OT -0.834000 15.9994 0 + 74455 TIP3 16730 TIP3 H1 HT 0.417000 1.00800 0 + 74456 TIP3 16730 TIP3 H2 HT 0.417000 1.00800 0 + 74457 TIP3 16731 TIP3 OH2 OT -0.834000 15.9994 0 + 74458 TIP3 16731 TIP3 H1 HT 0.417000 1.00800 0 + 74459 TIP3 16731 TIP3 H2 HT 0.417000 1.00800 0 + 74460 TIP3 16732 TIP3 OH2 OT -0.834000 15.9994 0 + 74461 TIP3 16732 TIP3 H1 HT 0.417000 1.00800 0 + 74462 TIP3 16732 TIP3 H2 HT 0.417000 1.00800 0 + 74463 TIP3 16733 TIP3 OH2 OT -0.834000 15.9994 0 + 74464 TIP3 16733 TIP3 H1 HT 0.417000 1.00800 0 + 74465 TIP3 16733 TIP3 H2 HT 0.417000 1.00800 0 + 74466 TIP3 16734 TIP3 OH2 OT -0.834000 15.9994 0 + 74467 TIP3 16734 TIP3 H1 HT 0.417000 1.00800 0 + 74468 TIP3 16734 TIP3 H2 HT 0.417000 1.00800 0 + 74469 TIP3 16735 TIP3 OH2 OT -0.834000 15.9994 0 + 74470 TIP3 16735 TIP3 H1 HT 0.417000 1.00800 0 + 74471 TIP3 16735 TIP3 H2 HT 0.417000 1.00800 0 + 74472 TIP3 16736 TIP3 OH2 OT -0.834000 15.9994 0 + 74473 TIP3 16736 TIP3 H1 HT 0.417000 1.00800 0 + 74474 TIP3 16736 TIP3 H2 HT 0.417000 1.00800 0 + 74475 TIP3 16737 TIP3 OH2 OT -0.834000 15.9994 0 + 74476 TIP3 16737 TIP3 H1 HT 0.417000 1.00800 0 + 74477 TIP3 16737 TIP3 H2 HT 0.417000 1.00800 0 + 74478 TIP3 16738 TIP3 OH2 OT -0.834000 15.9994 0 + 74479 TIP3 16738 TIP3 H1 HT 0.417000 1.00800 0 + 74480 TIP3 16738 TIP3 H2 HT 0.417000 1.00800 0 + 74481 TIP3 16739 TIP3 OH2 OT -0.834000 15.9994 0 + 74482 TIP3 16739 TIP3 H1 HT 0.417000 1.00800 0 + 74483 TIP3 16739 TIP3 H2 HT 0.417000 1.00800 0 + 74484 TIP3 16740 TIP3 OH2 OT -0.834000 15.9994 0 + 74485 TIP3 16740 TIP3 H1 HT 0.417000 1.00800 0 + 74486 TIP3 16740 TIP3 H2 HT 0.417000 1.00800 0 + 74487 TIP3 16741 TIP3 OH2 OT -0.834000 15.9994 0 + 74488 TIP3 16741 TIP3 H1 HT 0.417000 1.00800 0 + 74489 TIP3 16741 TIP3 H2 HT 0.417000 1.00800 0 + 74490 TIP3 16742 TIP3 OH2 OT -0.834000 15.9994 0 + 74491 TIP3 16742 TIP3 H1 HT 0.417000 1.00800 0 + 74492 TIP3 16742 TIP3 H2 HT 0.417000 1.00800 0 + 74493 TIP3 16743 TIP3 OH2 OT -0.834000 15.9994 0 + 74494 TIP3 16743 TIP3 H1 HT 0.417000 1.00800 0 + 74495 TIP3 16743 TIP3 H2 HT 0.417000 1.00800 0 + 74496 TIP3 16744 TIP3 OH2 OT -0.834000 15.9994 0 + 74497 TIP3 16744 TIP3 H1 HT 0.417000 1.00800 0 + 74498 TIP3 16744 TIP3 H2 HT 0.417000 1.00800 0 + 74499 TIP3 16745 TIP3 OH2 OT -0.834000 15.9994 0 + 74500 TIP3 16745 TIP3 H1 HT 0.417000 1.00800 0 + 74501 TIP3 16745 TIP3 H2 HT 0.417000 1.00800 0 + 74502 TIP3 16746 TIP3 OH2 OT -0.834000 15.9994 0 + 74503 TIP3 16746 TIP3 H1 HT 0.417000 1.00800 0 + 74504 TIP3 16746 TIP3 H2 HT 0.417000 1.00800 0 + 74505 TIP3 16747 TIP3 OH2 OT -0.834000 15.9994 0 + 74506 TIP3 16747 TIP3 H1 HT 0.417000 1.00800 0 + 74507 TIP3 16747 TIP3 H2 HT 0.417000 1.00800 0 + 74508 TIP3 16748 TIP3 OH2 OT -0.834000 15.9994 0 + 74509 TIP3 16748 TIP3 H1 HT 0.417000 1.00800 0 + 74510 TIP3 16748 TIP3 H2 HT 0.417000 1.00800 0 + 74511 TIP3 16749 TIP3 OH2 OT -0.834000 15.9994 0 + 74512 TIP3 16749 TIP3 H1 HT 0.417000 1.00800 0 + 74513 TIP3 16749 TIP3 H2 HT 0.417000 1.00800 0 + 74514 TIP3 16750 TIP3 OH2 OT -0.834000 15.9994 0 + 74515 TIP3 16750 TIP3 H1 HT 0.417000 1.00800 0 + 74516 TIP3 16750 TIP3 H2 HT 0.417000 1.00800 0 + 74517 TIP3 16751 TIP3 OH2 OT -0.834000 15.9994 0 + 74518 TIP3 16751 TIP3 H1 HT 0.417000 1.00800 0 + 74519 TIP3 16751 TIP3 H2 HT 0.417000 1.00800 0 + 74520 TIP3 16752 TIP3 OH2 OT -0.834000 15.9994 0 + 74521 TIP3 16752 TIP3 H1 HT 0.417000 1.00800 0 + 74522 TIP3 16752 TIP3 H2 HT 0.417000 1.00800 0 + 74523 TIP3 16753 TIP3 OH2 OT -0.834000 15.9994 0 + 74524 TIP3 16753 TIP3 H1 HT 0.417000 1.00800 0 + 74525 TIP3 16753 TIP3 H2 HT 0.417000 1.00800 0 + 74526 TIP3 16754 TIP3 OH2 OT -0.834000 15.9994 0 + 74527 TIP3 16754 TIP3 H1 HT 0.417000 1.00800 0 + 74528 TIP3 16754 TIP3 H2 HT 0.417000 1.00800 0 + 74529 TIP3 16755 TIP3 OH2 OT -0.834000 15.9994 0 + 74530 TIP3 16755 TIP3 H1 HT 0.417000 1.00800 0 + 74531 TIP3 16755 TIP3 H2 HT 0.417000 1.00800 0 + 74532 TIP3 16756 TIP3 OH2 OT -0.834000 15.9994 0 + 74533 TIP3 16756 TIP3 H1 HT 0.417000 1.00800 0 + 74534 TIP3 16756 TIP3 H2 HT 0.417000 1.00800 0 + 74535 TIP3 16757 TIP3 OH2 OT -0.834000 15.9994 0 + 74536 TIP3 16757 TIP3 H1 HT 0.417000 1.00800 0 + 74537 TIP3 16757 TIP3 H2 HT 0.417000 1.00800 0 + 74538 TIP3 16758 TIP3 OH2 OT -0.834000 15.9994 0 + 74539 TIP3 16758 TIP3 H1 HT 0.417000 1.00800 0 + 74540 TIP3 16758 TIP3 H2 HT 0.417000 1.00800 0 + 74541 TIP3 16759 TIP3 OH2 OT -0.834000 15.9994 0 + 74542 TIP3 16759 TIP3 H1 HT 0.417000 1.00800 0 + 74543 TIP3 16759 TIP3 H2 HT 0.417000 1.00800 0 + 74544 TIP3 16760 TIP3 OH2 OT -0.834000 15.9994 0 + 74545 TIP3 16760 TIP3 H1 HT 0.417000 1.00800 0 + 74546 TIP3 16760 TIP3 H2 HT 0.417000 1.00800 0 + 74547 TIP3 16761 TIP3 OH2 OT -0.834000 15.9994 0 + 74548 TIP3 16761 TIP3 H1 HT 0.417000 1.00800 0 + 74549 TIP3 16761 TIP3 H2 HT 0.417000 1.00800 0 + 74550 TIP3 16762 TIP3 OH2 OT -0.834000 15.9994 0 + 74551 TIP3 16762 TIP3 H1 HT 0.417000 1.00800 0 + 74552 TIP3 16762 TIP3 H2 HT 0.417000 1.00800 0 + 74553 TIP3 16763 TIP3 OH2 OT -0.834000 15.9994 0 + 74554 TIP3 16763 TIP3 H1 HT 0.417000 1.00800 0 + 74555 TIP3 16763 TIP3 H2 HT 0.417000 1.00800 0 + 74556 TIP3 16764 TIP3 OH2 OT -0.834000 15.9994 0 + 74557 TIP3 16764 TIP3 H1 HT 0.417000 1.00800 0 + 74558 TIP3 16764 TIP3 H2 HT 0.417000 1.00800 0 + 74559 TIP3 16765 TIP3 OH2 OT -0.834000 15.9994 0 + 74560 TIP3 16765 TIP3 H1 HT 0.417000 1.00800 0 + 74561 TIP3 16765 TIP3 H2 HT 0.417000 1.00800 0 + 74562 TIP3 16766 TIP3 OH2 OT -0.834000 15.9994 0 + 74563 TIP3 16766 TIP3 H1 HT 0.417000 1.00800 0 + 74564 TIP3 16766 TIP3 H2 HT 0.417000 1.00800 0 + 74565 TIP3 16767 TIP3 OH2 OT -0.834000 15.9994 0 + 74566 TIP3 16767 TIP3 H1 HT 0.417000 1.00800 0 + 74567 TIP3 16767 TIP3 H2 HT 0.417000 1.00800 0 + 74568 TIP3 16768 TIP3 OH2 OT -0.834000 15.9994 0 + 74569 TIP3 16768 TIP3 H1 HT 0.417000 1.00800 0 + 74570 TIP3 16768 TIP3 H2 HT 0.417000 1.00800 0 + 74571 TIP3 16769 TIP3 OH2 OT -0.834000 15.9994 0 + 74572 TIP3 16769 TIP3 H1 HT 0.417000 1.00800 0 + 74573 TIP3 16769 TIP3 H2 HT 0.417000 1.00800 0 + 74574 TIP3 16770 TIP3 OH2 OT -0.834000 15.9994 0 + 74575 TIP3 16770 TIP3 H1 HT 0.417000 1.00800 0 + 74576 TIP3 16770 TIP3 H2 HT 0.417000 1.00800 0 + 74577 TIP3 16771 TIP3 OH2 OT -0.834000 15.9994 0 + 74578 TIP3 16771 TIP3 H1 HT 0.417000 1.00800 0 + 74579 TIP3 16771 TIP3 H2 HT 0.417000 1.00800 0 + 74580 TIP3 16772 TIP3 OH2 OT -0.834000 15.9994 0 + 74581 TIP3 16772 TIP3 H1 HT 0.417000 1.00800 0 + 74582 TIP3 16772 TIP3 H2 HT 0.417000 1.00800 0 + 74583 TIP3 16773 TIP3 OH2 OT -0.834000 15.9994 0 + 74584 TIP3 16773 TIP3 H1 HT 0.417000 1.00800 0 + 74585 TIP3 16773 TIP3 H2 HT 0.417000 1.00800 0 + 74586 TIP3 16774 TIP3 OH2 OT -0.834000 15.9994 0 + 74587 TIP3 16774 TIP3 H1 HT 0.417000 1.00800 0 + 74588 TIP3 16774 TIP3 H2 HT 0.417000 1.00800 0 + 74589 TIP3 16775 TIP3 OH2 OT -0.834000 15.9994 0 + 74590 TIP3 16775 TIP3 H1 HT 0.417000 1.00800 0 + 74591 TIP3 16775 TIP3 H2 HT 0.417000 1.00800 0 + 74592 TIP3 16776 TIP3 OH2 OT -0.834000 15.9994 0 + 74593 TIP3 16776 TIP3 H1 HT 0.417000 1.00800 0 + 74594 TIP3 16776 TIP3 H2 HT 0.417000 1.00800 0 + 74595 TIP3 16777 TIP3 OH2 OT -0.834000 15.9994 0 + 74596 TIP3 16777 TIP3 H1 HT 0.417000 1.00800 0 + 74597 TIP3 16777 TIP3 H2 HT 0.417000 1.00800 0 + 74598 TIP3 16778 TIP3 OH2 OT -0.834000 15.9994 0 + 74599 TIP3 16778 TIP3 H1 HT 0.417000 1.00800 0 + 74600 TIP3 16778 TIP3 H2 HT 0.417000 1.00800 0 + 74601 TIP3 16779 TIP3 OH2 OT -0.834000 15.9994 0 + 74602 TIP3 16779 TIP3 H1 HT 0.417000 1.00800 0 + 74603 TIP3 16779 TIP3 H2 HT 0.417000 1.00800 0 + 74604 TIP3 16780 TIP3 OH2 OT -0.834000 15.9994 0 + 74605 TIP3 16780 TIP3 H1 HT 0.417000 1.00800 0 + 74606 TIP3 16780 TIP3 H2 HT 0.417000 1.00800 0 + 74607 TIP3 16781 TIP3 OH2 OT -0.834000 15.9994 0 + 74608 TIP3 16781 TIP3 H1 HT 0.417000 1.00800 0 + 74609 TIP3 16781 TIP3 H2 HT 0.417000 1.00800 0 + 74610 TIP3 16782 TIP3 OH2 OT -0.834000 15.9994 0 + 74611 TIP3 16782 TIP3 H1 HT 0.417000 1.00800 0 + 74612 TIP3 16782 TIP3 H2 HT 0.417000 1.00800 0 + 74613 TIP3 16783 TIP3 OH2 OT -0.834000 15.9994 0 + 74614 TIP3 16783 TIP3 H1 HT 0.417000 1.00800 0 + 74615 TIP3 16783 TIP3 H2 HT 0.417000 1.00800 0 + 74616 TIP3 16784 TIP3 OH2 OT -0.834000 15.9994 0 + 74617 TIP3 16784 TIP3 H1 HT 0.417000 1.00800 0 + 74618 TIP3 16784 TIP3 H2 HT 0.417000 1.00800 0 + 74619 TIP3 16785 TIP3 OH2 OT -0.834000 15.9994 0 + 74620 TIP3 16785 TIP3 H1 HT 0.417000 1.00800 0 + 74621 TIP3 16785 TIP3 H2 HT 0.417000 1.00800 0 + 74622 TIP3 16786 TIP3 OH2 OT -0.834000 15.9994 0 + 74623 TIP3 16786 TIP3 H1 HT 0.417000 1.00800 0 + 74624 TIP3 16786 TIP3 H2 HT 0.417000 1.00800 0 + 74625 TIP3 16787 TIP3 OH2 OT -0.834000 15.9994 0 + 74626 TIP3 16787 TIP3 H1 HT 0.417000 1.00800 0 + 74627 TIP3 16787 TIP3 H2 HT 0.417000 1.00800 0 + 74628 TIP3 16788 TIP3 OH2 OT -0.834000 15.9994 0 + 74629 TIP3 16788 TIP3 H1 HT 0.417000 1.00800 0 + 74630 TIP3 16788 TIP3 H2 HT 0.417000 1.00800 0 + 74631 TIP3 16789 TIP3 OH2 OT -0.834000 15.9994 0 + 74632 TIP3 16789 TIP3 H1 HT 0.417000 1.00800 0 + 74633 TIP3 16789 TIP3 H2 HT 0.417000 1.00800 0 + 74634 TIP3 16790 TIP3 OH2 OT -0.834000 15.9994 0 + 74635 TIP3 16790 TIP3 H1 HT 0.417000 1.00800 0 + 74636 TIP3 16790 TIP3 H2 HT 0.417000 1.00800 0 + 74637 TIP3 16791 TIP3 OH2 OT -0.834000 15.9994 0 + 74638 TIP3 16791 TIP3 H1 HT 0.417000 1.00800 0 + 74639 TIP3 16791 TIP3 H2 HT 0.417000 1.00800 0 + 74640 TIP3 16792 TIP3 OH2 OT -0.834000 15.9994 0 + 74641 TIP3 16792 TIP3 H1 HT 0.417000 1.00800 0 + 74642 TIP3 16792 TIP3 H2 HT 0.417000 1.00800 0 + 74643 TIP3 16793 TIP3 OH2 OT -0.834000 15.9994 0 + 74644 TIP3 16793 TIP3 H1 HT 0.417000 1.00800 0 + 74645 TIP3 16793 TIP3 H2 HT 0.417000 1.00800 0 + 74646 TIP3 16794 TIP3 OH2 OT -0.834000 15.9994 0 + 74647 TIP3 16794 TIP3 H1 HT 0.417000 1.00800 0 + 74648 TIP3 16794 TIP3 H2 HT 0.417000 1.00800 0 + 74649 TIP3 16795 TIP3 OH2 OT -0.834000 15.9994 0 + 74650 TIP3 16795 TIP3 H1 HT 0.417000 1.00800 0 + 74651 TIP3 16795 TIP3 H2 HT 0.417000 1.00800 0 + 74652 TIP3 16796 TIP3 OH2 OT -0.834000 15.9994 0 + 74653 TIP3 16796 TIP3 H1 HT 0.417000 1.00800 0 + 74654 TIP3 16796 TIP3 H2 HT 0.417000 1.00800 0 + 74655 TIP3 16797 TIP3 OH2 OT -0.834000 15.9994 0 + 74656 TIP3 16797 TIP3 H1 HT 0.417000 1.00800 0 + 74657 TIP3 16797 TIP3 H2 HT 0.417000 1.00800 0 + 74658 TIP3 16798 TIP3 OH2 OT -0.834000 15.9994 0 + 74659 TIP3 16798 TIP3 H1 HT 0.417000 1.00800 0 + 74660 TIP3 16798 TIP3 H2 HT 0.417000 1.00800 0 + 74661 TIP3 16799 TIP3 OH2 OT -0.834000 15.9994 0 + 74662 TIP3 16799 TIP3 H1 HT 0.417000 1.00800 0 + 74663 TIP3 16799 TIP3 H2 HT 0.417000 1.00800 0 + 74664 TIP3 16800 TIP3 OH2 OT -0.834000 15.9994 0 + 74665 TIP3 16800 TIP3 H1 HT 0.417000 1.00800 0 + 74666 TIP3 16800 TIP3 H2 HT 0.417000 1.00800 0 + 74667 TIP3 16801 TIP3 OH2 OT -0.834000 15.9994 0 + 74668 TIP3 16801 TIP3 H1 HT 0.417000 1.00800 0 + 74669 TIP3 16801 TIP3 H2 HT 0.417000 1.00800 0 + 74670 TIP3 16802 TIP3 OH2 OT -0.834000 15.9994 0 + 74671 TIP3 16802 TIP3 H1 HT 0.417000 1.00800 0 + 74672 TIP3 16802 TIP3 H2 HT 0.417000 1.00800 0 + 74673 TIP3 16803 TIP3 OH2 OT -0.834000 15.9994 0 + 74674 TIP3 16803 TIP3 H1 HT 0.417000 1.00800 0 + 74675 TIP3 16803 TIP3 H2 HT 0.417000 1.00800 0 + 74676 TIP3 16804 TIP3 OH2 OT -0.834000 15.9994 0 + 74677 TIP3 16804 TIP3 H1 HT 0.417000 1.00800 0 + 74678 TIP3 16804 TIP3 H2 HT 0.417000 1.00800 0 + 74679 TIP3 16805 TIP3 OH2 OT -0.834000 15.9994 0 + 74680 TIP3 16805 TIP3 H1 HT 0.417000 1.00800 0 + 74681 TIP3 16805 TIP3 H2 HT 0.417000 1.00800 0 + 74682 TIP3 16806 TIP3 OH2 OT -0.834000 15.9994 0 + 74683 TIP3 16806 TIP3 H1 HT 0.417000 1.00800 0 + 74684 TIP3 16806 TIP3 H2 HT 0.417000 1.00800 0 + 74685 TIP3 16807 TIP3 OH2 OT -0.834000 15.9994 0 + 74686 TIP3 16807 TIP3 H1 HT 0.417000 1.00800 0 + 74687 TIP3 16807 TIP3 H2 HT 0.417000 1.00800 0 + 74688 TIP3 16808 TIP3 OH2 OT -0.834000 15.9994 0 + 74689 TIP3 16808 TIP3 H1 HT 0.417000 1.00800 0 + 74690 TIP3 16808 TIP3 H2 HT 0.417000 1.00800 0 + 74691 TIP3 16809 TIP3 OH2 OT -0.834000 15.9994 0 + 74692 TIP3 16809 TIP3 H1 HT 0.417000 1.00800 0 + 74693 TIP3 16809 TIP3 H2 HT 0.417000 1.00800 0 + 74694 TIP3 16810 TIP3 OH2 OT -0.834000 15.9994 0 + 74695 TIP3 16810 TIP3 H1 HT 0.417000 1.00800 0 + 74696 TIP3 16810 TIP3 H2 HT 0.417000 1.00800 0 + 74697 TIP3 16811 TIP3 OH2 OT -0.834000 15.9994 0 + 74698 TIP3 16811 TIP3 H1 HT 0.417000 1.00800 0 + 74699 TIP3 16811 TIP3 H2 HT 0.417000 1.00800 0 + 74700 TIP3 16812 TIP3 OH2 OT -0.834000 15.9994 0 + 74701 TIP3 16812 TIP3 H1 HT 0.417000 1.00800 0 + 74702 TIP3 16812 TIP3 H2 HT 0.417000 1.00800 0 + 74703 TIP3 16813 TIP3 OH2 OT -0.834000 15.9994 0 + 74704 TIP3 16813 TIP3 H1 HT 0.417000 1.00800 0 + 74705 TIP3 16813 TIP3 H2 HT 0.417000 1.00800 0 + 74706 TIP3 16814 TIP3 OH2 OT -0.834000 15.9994 0 + 74707 TIP3 16814 TIP3 H1 HT 0.417000 1.00800 0 + 74708 TIP3 16814 TIP3 H2 HT 0.417000 1.00800 0 + 74709 TIP3 16815 TIP3 OH2 OT -0.834000 15.9994 0 + 74710 TIP3 16815 TIP3 H1 HT 0.417000 1.00800 0 + 74711 TIP3 16815 TIP3 H2 HT 0.417000 1.00800 0 + 74712 TIP3 16816 TIP3 OH2 OT -0.834000 15.9994 0 + 74713 TIP3 16816 TIP3 H1 HT 0.417000 1.00800 0 + 74714 TIP3 16816 TIP3 H2 HT 0.417000 1.00800 0 + 74715 TIP3 16817 TIP3 OH2 OT -0.834000 15.9994 0 + 74716 TIP3 16817 TIP3 H1 HT 0.417000 1.00800 0 + 74717 TIP3 16817 TIP3 H2 HT 0.417000 1.00800 0 + 74718 TIP3 16818 TIP3 OH2 OT -0.834000 15.9994 0 + 74719 TIP3 16818 TIP3 H1 HT 0.417000 1.00800 0 + 74720 TIP3 16818 TIP3 H2 HT 0.417000 1.00800 0 + 74721 TIP3 16819 TIP3 OH2 OT -0.834000 15.9994 0 + 74722 TIP3 16819 TIP3 H1 HT 0.417000 1.00800 0 + 74723 TIP3 16819 TIP3 H2 HT 0.417000 1.00800 0 + 74724 TIP3 16820 TIP3 OH2 OT -0.834000 15.9994 0 + 74725 TIP3 16820 TIP3 H1 HT 0.417000 1.00800 0 + 74726 TIP3 16820 TIP3 H2 HT 0.417000 1.00800 0 + 74727 TIP3 16821 TIP3 OH2 OT -0.834000 15.9994 0 + 74728 TIP3 16821 TIP3 H1 HT 0.417000 1.00800 0 + 74729 TIP3 16821 TIP3 H2 HT 0.417000 1.00800 0 + 74730 TIP3 16822 TIP3 OH2 OT -0.834000 15.9994 0 + 74731 TIP3 16822 TIP3 H1 HT 0.417000 1.00800 0 + 74732 TIP3 16822 TIP3 H2 HT 0.417000 1.00800 0 + 74733 TIP3 16823 TIP3 OH2 OT -0.834000 15.9994 0 + 74734 TIP3 16823 TIP3 H1 HT 0.417000 1.00800 0 + 74735 TIP3 16823 TIP3 H2 HT 0.417000 1.00800 0 + 74736 TIP3 16824 TIP3 OH2 OT -0.834000 15.9994 0 + 74737 TIP3 16824 TIP3 H1 HT 0.417000 1.00800 0 + 74738 TIP3 16824 TIP3 H2 HT 0.417000 1.00800 0 + 74739 TIP3 16825 TIP3 OH2 OT -0.834000 15.9994 0 + 74740 TIP3 16825 TIP3 H1 HT 0.417000 1.00800 0 + 74741 TIP3 16825 TIP3 H2 HT 0.417000 1.00800 0 + 74742 TIP3 16826 TIP3 OH2 OT -0.834000 15.9994 0 + 74743 TIP3 16826 TIP3 H1 HT 0.417000 1.00800 0 + 74744 TIP3 16826 TIP3 H2 HT 0.417000 1.00800 0 + 74745 TIP3 16827 TIP3 OH2 OT -0.834000 15.9994 0 + 74746 TIP3 16827 TIP3 H1 HT 0.417000 1.00800 0 + 74747 TIP3 16827 TIP3 H2 HT 0.417000 1.00800 0 + 74748 TIP3 16828 TIP3 OH2 OT -0.834000 15.9994 0 + 74749 TIP3 16828 TIP3 H1 HT 0.417000 1.00800 0 + 74750 TIP3 16828 TIP3 H2 HT 0.417000 1.00800 0 + 74751 TIP3 16829 TIP3 OH2 OT -0.834000 15.9994 0 + 74752 TIP3 16829 TIP3 H1 HT 0.417000 1.00800 0 + 74753 TIP3 16829 TIP3 H2 HT 0.417000 1.00800 0 + 74754 TIP3 16830 TIP3 OH2 OT -0.834000 15.9994 0 + 74755 TIP3 16830 TIP3 H1 HT 0.417000 1.00800 0 + 74756 TIP3 16830 TIP3 H2 HT 0.417000 1.00800 0 + 74757 TIP3 16831 TIP3 OH2 OT -0.834000 15.9994 0 + 74758 TIP3 16831 TIP3 H1 HT 0.417000 1.00800 0 + 74759 TIP3 16831 TIP3 H2 HT 0.417000 1.00800 0 + 74760 TIP3 16832 TIP3 OH2 OT -0.834000 15.9994 0 + 74761 TIP3 16832 TIP3 H1 HT 0.417000 1.00800 0 + 74762 TIP3 16832 TIP3 H2 HT 0.417000 1.00800 0 + 74763 TIP3 16833 TIP3 OH2 OT -0.834000 15.9994 0 + 74764 TIP3 16833 TIP3 H1 HT 0.417000 1.00800 0 + 74765 TIP3 16833 TIP3 H2 HT 0.417000 1.00800 0 + 74766 TIP3 16834 TIP3 OH2 OT -0.834000 15.9994 0 + 74767 TIP3 16834 TIP3 H1 HT 0.417000 1.00800 0 + 74768 TIP3 16834 TIP3 H2 HT 0.417000 1.00800 0 + 74769 TIP3 16835 TIP3 OH2 OT -0.834000 15.9994 0 + 74770 TIP3 16835 TIP3 H1 HT 0.417000 1.00800 0 + 74771 TIP3 16835 TIP3 H2 HT 0.417000 1.00800 0 + 74772 TIP3 16836 TIP3 OH2 OT -0.834000 15.9994 0 + 74773 TIP3 16836 TIP3 H1 HT 0.417000 1.00800 0 + 74774 TIP3 16836 TIP3 H2 HT 0.417000 1.00800 0 + 74775 TIP3 16837 TIP3 OH2 OT -0.834000 15.9994 0 + 74776 TIP3 16837 TIP3 H1 HT 0.417000 1.00800 0 + 74777 TIP3 16837 TIP3 H2 HT 0.417000 1.00800 0 + 74778 TIP3 16838 TIP3 OH2 OT -0.834000 15.9994 0 + 74779 TIP3 16838 TIP3 H1 HT 0.417000 1.00800 0 + 74780 TIP3 16838 TIP3 H2 HT 0.417000 1.00800 0 + 74781 TIP3 16839 TIP3 OH2 OT -0.834000 15.9994 0 + 74782 TIP3 16839 TIP3 H1 HT 0.417000 1.00800 0 + 74783 TIP3 16839 TIP3 H2 HT 0.417000 1.00800 0 + 74784 TIP3 16840 TIP3 OH2 OT -0.834000 15.9994 0 + 74785 TIP3 16840 TIP3 H1 HT 0.417000 1.00800 0 + 74786 TIP3 16840 TIP3 H2 HT 0.417000 1.00800 0 + 74787 TIP3 16841 TIP3 OH2 OT -0.834000 15.9994 0 + 74788 TIP3 16841 TIP3 H1 HT 0.417000 1.00800 0 + 74789 TIP3 16841 TIP3 H2 HT 0.417000 1.00800 0 + 74790 TIP3 16842 TIP3 OH2 OT -0.834000 15.9994 0 + 74791 TIP3 16842 TIP3 H1 HT 0.417000 1.00800 0 + 74792 TIP3 16842 TIP3 H2 HT 0.417000 1.00800 0 + 74793 TIP3 16843 TIP3 OH2 OT -0.834000 15.9994 0 + 74794 TIP3 16843 TIP3 H1 HT 0.417000 1.00800 0 + 74795 TIP3 16843 TIP3 H2 HT 0.417000 1.00800 0 + 74796 TIP3 16844 TIP3 OH2 OT -0.834000 15.9994 0 + 74797 TIP3 16844 TIP3 H1 HT 0.417000 1.00800 0 + 74798 TIP3 16844 TIP3 H2 HT 0.417000 1.00800 0 + 74799 TIP3 16845 TIP3 OH2 OT -0.834000 15.9994 0 + 74800 TIP3 16845 TIP3 H1 HT 0.417000 1.00800 0 + 74801 TIP3 16845 TIP3 H2 HT 0.417000 1.00800 0 + 74802 TIP3 16846 TIP3 OH2 OT -0.834000 15.9994 0 + 74803 TIP3 16846 TIP3 H1 HT 0.417000 1.00800 0 + 74804 TIP3 16846 TIP3 H2 HT 0.417000 1.00800 0 + 74805 TIP3 16847 TIP3 OH2 OT -0.834000 15.9994 0 + 74806 TIP3 16847 TIP3 H1 HT 0.417000 1.00800 0 + 74807 TIP3 16847 TIP3 H2 HT 0.417000 1.00800 0 + 74808 TIP3 16848 TIP3 OH2 OT -0.834000 15.9994 0 + 74809 TIP3 16848 TIP3 H1 HT 0.417000 1.00800 0 + 74810 TIP3 16848 TIP3 H2 HT 0.417000 1.00800 0 + 74811 TIP3 16849 TIP3 OH2 OT -0.834000 15.9994 0 + 74812 TIP3 16849 TIP3 H1 HT 0.417000 1.00800 0 + 74813 TIP3 16849 TIP3 H2 HT 0.417000 1.00800 0 + 74814 TIP3 16850 TIP3 OH2 OT -0.834000 15.9994 0 + 74815 TIP3 16850 TIP3 H1 HT 0.417000 1.00800 0 + 74816 TIP3 16850 TIP3 H2 HT 0.417000 1.00800 0 + 74817 TIP3 16851 TIP3 OH2 OT -0.834000 15.9994 0 + 74818 TIP3 16851 TIP3 H1 HT 0.417000 1.00800 0 + 74819 TIP3 16851 TIP3 H2 HT 0.417000 1.00800 0 + 74820 TIP3 16852 TIP3 OH2 OT -0.834000 15.9994 0 + 74821 TIP3 16852 TIP3 H1 HT 0.417000 1.00800 0 + 74822 TIP3 16852 TIP3 H2 HT 0.417000 1.00800 0 + 74823 TIP3 16853 TIP3 OH2 OT -0.834000 15.9994 0 + 74824 TIP3 16853 TIP3 H1 HT 0.417000 1.00800 0 + 74825 TIP3 16853 TIP3 H2 HT 0.417000 1.00800 0 + 74826 TIP3 16854 TIP3 OH2 OT -0.834000 15.9994 0 + 74827 TIP3 16854 TIP3 H1 HT 0.417000 1.00800 0 + 74828 TIP3 16854 TIP3 H2 HT 0.417000 1.00800 0 + 74829 TIP3 16855 TIP3 OH2 OT -0.834000 15.9994 0 + 74830 TIP3 16855 TIP3 H1 HT 0.417000 1.00800 0 + 74831 TIP3 16855 TIP3 H2 HT 0.417000 1.00800 0 + 74832 TIP3 16856 TIP3 OH2 OT -0.834000 15.9994 0 + 74833 TIP3 16856 TIP3 H1 HT 0.417000 1.00800 0 + 74834 TIP3 16856 TIP3 H2 HT 0.417000 1.00800 0 + 74835 TIP3 16857 TIP3 OH2 OT -0.834000 15.9994 0 + 74836 TIP3 16857 TIP3 H1 HT 0.417000 1.00800 0 + 74837 TIP3 16857 TIP3 H2 HT 0.417000 1.00800 0 + 74838 TIP3 16858 TIP3 OH2 OT -0.834000 15.9994 0 + 74839 TIP3 16858 TIP3 H1 HT 0.417000 1.00800 0 + 74840 TIP3 16858 TIP3 H2 HT 0.417000 1.00800 0 + 74841 TIP3 16859 TIP3 OH2 OT -0.834000 15.9994 0 + 74842 TIP3 16859 TIP3 H1 HT 0.417000 1.00800 0 + 74843 TIP3 16859 TIP3 H2 HT 0.417000 1.00800 0 + 74844 TIP3 16860 TIP3 OH2 OT -0.834000 15.9994 0 + 74845 TIP3 16860 TIP3 H1 HT 0.417000 1.00800 0 + 74846 TIP3 16860 TIP3 H2 HT 0.417000 1.00800 0 + 74847 TIP3 16861 TIP3 OH2 OT -0.834000 15.9994 0 + 74848 TIP3 16861 TIP3 H1 HT 0.417000 1.00800 0 + 74849 TIP3 16861 TIP3 H2 HT 0.417000 1.00800 0 + 74850 TIP3 16862 TIP3 OH2 OT -0.834000 15.9994 0 + 74851 TIP3 16862 TIP3 H1 HT 0.417000 1.00800 0 + 74852 TIP3 16862 TIP3 H2 HT 0.417000 1.00800 0 + 74853 TIP3 16863 TIP3 OH2 OT -0.834000 15.9994 0 + 74854 TIP3 16863 TIP3 H1 HT 0.417000 1.00800 0 + 74855 TIP3 16863 TIP3 H2 HT 0.417000 1.00800 0 + 74856 TIP3 16864 TIP3 OH2 OT -0.834000 15.9994 0 + 74857 TIP3 16864 TIP3 H1 HT 0.417000 1.00800 0 + 74858 TIP3 16864 TIP3 H2 HT 0.417000 1.00800 0 + 74859 TIP3 16865 TIP3 OH2 OT -0.834000 15.9994 0 + 74860 TIP3 16865 TIP3 H1 HT 0.417000 1.00800 0 + 74861 TIP3 16865 TIP3 H2 HT 0.417000 1.00800 0 + 74862 TIP3 16866 TIP3 OH2 OT -0.834000 15.9994 0 + 74863 TIP3 16866 TIP3 H1 HT 0.417000 1.00800 0 + 74864 TIP3 16866 TIP3 H2 HT 0.417000 1.00800 0 + 74865 TIP3 16867 TIP3 OH2 OT -0.834000 15.9994 0 + 74866 TIP3 16867 TIP3 H1 HT 0.417000 1.00800 0 + 74867 TIP3 16867 TIP3 H2 HT 0.417000 1.00800 0 + 74868 TIP3 16868 TIP3 OH2 OT -0.834000 15.9994 0 + 74869 TIP3 16868 TIP3 H1 HT 0.417000 1.00800 0 + 74870 TIP3 16868 TIP3 H2 HT 0.417000 1.00800 0 + 74871 TIP3 16869 TIP3 OH2 OT -0.834000 15.9994 0 + 74872 TIP3 16869 TIP3 H1 HT 0.417000 1.00800 0 + 74873 TIP3 16869 TIP3 H2 HT 0.417000 1.00800 0 + 74874 TIP3 16870 TIP3 OH2 OT -0.834000 15.9994 0 + 74875 TIP3 16870 TIP3 H1 HT 0.417000 1.00800 0 + 74876 TIP3 16870 TIP3 H2 HT 0.417000 1.00800 0 + 74877 TIP3 16871 TIP3 OH2 OT -0.834000 15.9994 0 + 74878 TIP3 16871 TIP3 H1 HT 0.417000 1.00800 0 + 74879 TIP3 16871 TIP3 H2 HT 0.417000 1.00800 0 + 74880 TIP3 16872 TIP3 OH2 OT -0.834000 15.9994 0 + 74881 TIP3 16872 TIP3 H1 HT 0.417000 1.00800 0 + 74882 TIP3 16872 TIP3 H2 HT 0.417000 1.00800 0 + 74883 TIP3 16873 TIP3 OH2 OT -0.834000 15.9994 0 + 74884 TIP3 16873 TIP3 H1 HT 0.417000 1.00800 0 + 74885 TIP3 16873 TIP3 H2 HT 0.417000 1.00800 0 + 74886 TIP3 16874 TIP3 OH2 OT -0.834000 15.9994 0 + 74887 TIP3 16874 TIP3 H1 HT 0.417000 1.00800 0 + 74888 TIP3 16874 TIP3 H2 HT 0.417000 1.00800 0 + 74889 TIP3 16875 TIP3 OH2 OT -0.834000 15.9994 0 + 74890 TIP3 16875 TIP3 H1 HT 0.417000 1.00800 0 + 74891 TIP3 16875 TIP3 H2 HT 0.417000 1.00800 0 + 74892 TIP3 16876 TIP3 OH2 OT -0.834000 15.9994 0 + 74893 TIP3 16876 TIP3 H1 HT 0.417000 1.00800 0 + 74894 TIP3 16876 TIP3 H2 HT 0.417000 1.00800 0 + 74895 TIP3 16877 TIP3 OH2 OT -0.834000 15.9994 0 + 74896 TIP3 16877 TIP3 H1 HT 0.417000 1.00800 0 + 74897 TIP3 16877 TIP3 H2 HT 0.417000 1.00800 0 + 74898 TIP3 16878 TIP3 OH2 OT -0.834000 15.9994 0 + 74899 TIP3 16878 TIP3 H1 HT 0.417000 1.00800 0 + 74900 TIP3 16878 TIP3 H2 HT 0.417000 1.00800 0 + 74901 TIP3 16879 TIP3 OH2 OT -0.834000 15.9994 0 + 74902 TIP3 16879 TIP3 H1 HT 0.417000 1.00800 0 + 74903 TIP3 16879 TIP3 H2 HT 0.417000 1.00800 0 + 74904 TIP3 16880 TIP3 OH2 OT -0.834000 15.9994 0 + 74905 TIP3 16880 TIP3 H1 HT 0.417000 1.00800 0 + 74906 TIP3 16880 TIP3 H2 HT 0.417000 1.00800 0 + 74907 TIP3 16881 TIP3 OH2 OT -0.834000 15.9994 0 + 74908 TIP3 16881 TIP3 H1 HT 0.417000 1.00800 0 + 74909 TIP3 16881 TIP3 H2 HT 0.417000 1.00800 0 + 74910 TIP3 16882 TIP3 OH2 OT -0.834000 15.9994 0 + 74911 TIP3 16882 TIP3 H1 HT 0.417000 1.00800 0 + 74912 TIP3 16882 TIP3 H2 HT 0.417000 1.00800 0 + 74913 TIP3 16883 TIP3 OH2 OT -0.834000 15.9994 0 + 74914 TIP3 16883 TIP3 H1 HT 0.417000 1.00800 0 + 74915 TIP3 16883 TIP3 H2 HT 0.417000 1.00800 0 + 74916 TIP3 16884 TIP3 OH2 OT -0.834000 15.9994 0 + 74917 TIP3 16884 TIP3 H1 HT 0.417000 1.00800 0 + 74918 TIP3 16884 TIP3 H2 HT 0.417000 1.00800 0 + 74919 TIP3 16885 TIP3 OH2 OT -0.834000 15.9994 0 + 74920 TIP3 16885 TIP3 H1 HT 0.417000 1.00800 0 + 74921 TIP3 16885 TIP3 H2 HT 0.417000 1.00800 0 + 74922 TIP3 16886 TIP3 OH2 OT -0.834000 15.9994 0 + 74923 TIP3 16886 TIP3 H1 HT 0.417000 1.00800 0 + 74924 TIP3 16886 TIP3 H2 HT 0.417000 1.00800 0 + 74925 TIP3 16887 TIP3 OH2 OT -0.834000 15.9994 0 + 74926 TIP3 16887 TIP3 H1 HT 0.417000 1.00800 0 + 74927 TIP3 16887 TIP3 H2 HT 0.417000 1.00800 0 + 74928 TIP3 16888 TIP3 OH2 OT -0.834000 15.9994 0 + 74929 TIP3 16888 TIP3 H1 HT 0.417000 1.00800 0 + 74930 TIP3 16888 TIP3 H2 HT 0.417000 1.00800 0 + 74931 TIP3 16889 TIP3 OH2 OT -0.834000 15.9994 0 + 74932 TIP3 16889 TIP3 H1 HT 0.417000 1.00800 0 + 74933 TIP3 16889 TIP3 H2 HT 0.417000 1.00800 0 + 74934 TIP3 16890 TIP3 OH2 OT -0.834000 15.9994 0 + 74935 TIP3 16890 TIP3 H1 HT 0.417000 1.00800 0 + 74936 TIP3 16890 TIP3 H2 HT 0.417000 1.00800 0 + 74937 TIP3 16891 TIP3 OH2 OT -0.834000 15.9994 0 + 74938 TIP3 16891 TIP3 H1 HT 0.417000 1.00800 0 + 74939 TIP3 16891 TIP3 H2 HT 0.417000 1.00800 0 + 74940 TIP3 16892 TIP3 OH2 OT -0.834000 15.9994 0 + 74941 TIP3 16892 TIP3 H1 HT 0.417000 1.00800 0 + 74942 TIP3 16892 TIP3 H2 HT 0.417000 1.00800 0 + 74943 TIP3 16893 TIP3 OH2 OT -0.834000 15.9994 0 + 74944 TIP3 16893 TIP3 H1 HT 0.417000 1.00800 0 + 74945 TIP3 16893 TIP3 H2 HT 0.417000 1.00800 0 + 74946 TIP3 16894 TIP3 OH2 OT -0.834000 15.9994 0 + 74947 TIP3 16894 TIP3 H1 HT 0.417000 1.00800 0 + 74948 TIP3 16894 TIP3 H2 HT 0.417000 1.00800 0 + 74949 TIP3 16895 TIP3 OH2 OT -0.834000 15.9994 0 + 74950 TIP3 16895 TIP3 H1 HT 0.417000 1.00800 0 + 74951 TIP3 16895 TIP3 H2 HT 0.417000 1.00800 0 + 74952 TIP3 16896 TIP3 OH2 OT -0.834000 15.9994 0 + 74953 TIP3 16896 TIP3 H1 HT 0.417000 1.00800 0 + 74954 TIP3 16896 TIP3 H2 HT 0.417000 1.00800 0 + 74955 TIP3 16897 TIP3 OH2 OT -0.834000 15.9994 0 + 74956 TIP3 16897 TIP3 H1 HT 0.417000 1.00800 0 + 74957 TIP3 16897 TIP3 H2 HT 0.417000 1.00800 0 + 74958 TIP3 16898 TIP3 OH2 OT -0.834000 15.9994 0 + 74959 TIP3 16898 TIP3 H1 HT 0.417000 1.00800 0 + 74960 TIP3 16898 TIP3 H2 HT 0.417000 1.00800 0 + 74961 TIP3 16899 TIP3 OH2 OT -0.834000 15.9994 0 + 74962 TIP3 16899 TIP3 H1 HT 0.417000 1.00800 0 + 74963 TIP3 16899 TIP3 H2 HT 0.417000 1.00800 0 + 74964 TIP3 16900 TIP3 OH2 OT -0.834000 15.9994 0 + 74965 TIP3 16900 TIP3 H1 HT 0.417000 1.00800 0 + 74966 TIP3 16900 TIP3 H2 HT 0.417000 1.00800 0 + 74967 TIP3 16901 TIP3 OH2 OT -0.834000 15.9994 0 + 74968 TIP3 16901 TIP3 H1 HT 0.417000 1.00800 0 + 74969 TIP3 16901 TIP3 H2 HT 0.417000 1.00800 0 + 74970 TIP3 16902 TIP3 OH2 OT -0.834000 15.9994 0 + 74971 TIP3 16902 TIP3 H1 HT 0.417000 1.00800 0 + 74972 TIP3 16902 TIP3 H2 HT 0.417000 1.00800 0 + 74973 TIP3 16903 TIP3 OH2 OT -0.834000 15.9994 0 + 74974 TIP3 16903 TIP3 H1 HT 0.417000 1.00800 0 + 74975 TIP3 16903 TIP3 H2 HT 0.417000 1.00800 0 + 74976 TIP3 16904 TIP3 OH2 OT -0.834000 15.9994 0 + 74977 TIP3 16904 TIP3 H1 HT 0.417000 1.00800 0 + 74978 TIP3 16904 TIP3 H2 HT 0.417000 1.00800 0 + 74979 TIP3 16905 TIP3 OH2 OT -0.834000 15.9994 0 + 74980 TIP3 16905 TIP3 H1 HT 0.417000 1.00800 0 + 74981 TIP3 16905 TIP3 H2 HT 0.417000 1.00800 0 + 74982 TIP3 16906 TIP3 OH2 OT -0.834000 15.9994 0 + 74983 TIP3 16906 TIP3 H1 HT 0.417000 1.00800 0 + 74984 TIP3 16906 TIP3 H2 HT 0.417000 1.00800 0 + 74985 TIP3 16907 TIP3 OH2 OT -0.834000 15.9994 0 + 74986 TIP3 16907 TIP3 H1 HT 0.417000 1.00800 0 + 74987 TIP3 16907 TIP3 H2 HT 0.417000 1.00800 0 + 74988 TIP3 16908 TIP3 OH2 OT -0.834000 15.9994 0 + 74989 TIP3 16908 TIP3 H1 HT 0.417000 1.00800 0 + 74990 TIP3 16908 TIP3 H2 HT 0.417000 1.00800 0 + 74991 TIP3 16909 TIP3 OH2 OT -0.834000 15.9994 0 + 74992 TIP3 16909 TIP3 H1 HT 0.417000 1.00800 0 + 74993 TIP3 16909 TIP3 H2 HT 0.417000 1.00800 0 + 74994 TIP3 16910 TIP3 OH2 OT -0.834000 15.9994 0 + 74995 TIP3 16910 TIP3 H1 HT 0.417000 1.00800 0 + 74996 TIP3 16910 TIP3 H2 HT 0.417000 1.00800 0 + 74997 TIP3 16911 TIP3 OH2 OT -0.834000 15.9994 0 + 74998 TIP3 16911 TIP3 H1 HT 0.417000 1.00800 0 + 74999 TIP3 16911 TIP3 H2 HT 0.417000 1.00800 0 + 75000 TIP3 16912 TIP3 OH2 OT -0.834000 15.9994 0 + 75001 TIP3 16912 TIP3 H1 HT 0.417000 1.00800 0 + 75002 TIP3 16912 TIP3 H2 HT 0.417000 1.00800 0 + 75003 TIP3 16913 TIP3 OH2 OT -0.834000 15.9994 0 + 75004 TIP3 16913 TIP3 H1 HT 0.417000 1.00800 0 + 75005 TIP3 16913 TIP3 H2 HT 0.417000 1.00800 0 + 75006 TIP3 16914 TIP3 OH2 OT -0.834000 15.9994 0 + 75007 TIP3 16914 TIP3 H1 HT 0.417000 1.00800 0 + 75008 TIP3 16914 TIP3 H2 HT 0.417000 1.00800 0 + 75009 TIP3 16915 TIP3 OH2 OT -0.834000 15.9994 0 + 75010 TIP3 16915 TIP3 H1 HT 0.417000 1.00800 0 + 75011 TIP3 16915 TIP3 H2 HT 0.417000 1.00800 0 + 75012 TIP3 16916 TIP3 OH2 OT -0.834000 15.9994 0 + 75013 TIP3 16916 TIP3 H1 HT 0.417000 1.00800 0 + 75014 TIP3 16916 TIP3 H2 HT 0.417000 1.00800 0 + 75015 TIP3 16917 TIP3 OH2 OT -0.834000 15.9994 0 + 75016 TIP3 16917 TIP3 H1 HT 0.417000 1.00800 0 + 75017 TIP3 16917 TIP3 H2 HT 0.417000 1.00800 0 + 75018 TIP3 16918 TIP3 OH2 OT -0.834000 15.9994 0 + 75019 TIP3 16918 TIP3 H1 HT 0.417000 1.00800 0 + 75020 TIP3 16918 TIP3 H2 HT 0.417000 1.00800 0 + 75021 TIP3 16919 TIP3 OH2 OT -0.834000 15.9994 0 + 75022 TIP3 16919 TIP3 H1 HT 0.417000 1.00800 0 + 75023 TIP3 16919 TIP3 H2 HT 0.417000 1.00800 0 + 75024 TIP3 16920 TIP3 OH2 OT -0.834000 15.9994 0 + 75025 TIP3 16920 TIP3 H1 HT 0.417000 1.00800 0 + 75026 TIP3 16920 TIP3 H2 HT 0.417000 1.00800 0 + 75027 TIP3 16921 TIP3 OH2 OT -0.834000 15.9994 0 + 75028 TIP3 16921 TIP3 H1 HT 0.417000 1.00800 0 + 75029 TIP3 16921 TIP3 H2 HT 0.417000 1.00800 0 + 75030 TIP3 16922 TIP3 OH2 OT -0.834000 15.9994 0 + 75031 TIP3 16922 TIP3 H1 HT 0.417000 1.00800 0 + 75032 TIP3 16922 TIP3 H2 HT 0.417000 1.00800 0 + 75033 TIP3 16923 TIP3 OH2 OT -0.834000 15.9994 0 + 75034 TIP3 16923 TIP3 H1 HT 0.417000 1.00800 0 + 75035 TIP3 16923 TIP3 H2 HT 0.417000 1.00800 0 + 75036 TIP3 16924 TIP3 OH2 OT -0.834000 15.9994 0 + 75037 TIP3 16924 TIP3 H1 HT 0.417000 1.00800 0 + 75038 TIP3 16924 TIP3 H2 HT 0.417000 1.00800 0 + 75039 TIP3 16925 TIP3 OH2 OT -0.834000 15.9994 0 + 75040 TIP3 16925 TIP3 H1 HT 0.417000 1.00800 0 + 75041 TIP3 16925 TIP3 H2 HT 0.417000 1.00800 0 + 75042 TIP3 16926 TIP3 OH2 OT -0.834000 15.9994 0 + 75043 TIP3 16926 TIP3 H1 HT 0.417000 1.00800 0 + 75044 TIP3 16926 TIP3 H2 HT 0.417000 1.00800 0 + 75045 TIP3 16927 TIP3 OH2 OT -0.834000 15.9994 0 + 75046 TIP3 16927 TIP3 H1 HT 0.417000 1.00800 0 + 75047 TIP3 16927 TIP3 H2 HT 0.417000 1.00800 0 + 75048 TIP3 16928 TIP3 OH2 OT -0.834000 15.9994 0 + 75049 TIP3 16928 TIP3 H1 HT 0.417000 1.00800 0 + 75050 TIP3 16928 TIP3 H2 HT 0.417000 1.00800 0 + 75051 TIP3 16929 TIP3 OH2 OT -0.834000 15.9994 0 + 75052 TIP3 16929 TIP3 H1 HT 0.417000 1.00800 0 + 75053 TIP3 16929 TIP3 H2 HT 0.417000 1.00800 0 + 75054 TIP3 16930 TIP3 OH2 OT -0.834000 15.9994 0 + 75055 TIP3 16930 TIP3 H1 HT 0.417000 1.00800 0 + 75056 TIP3 16930 TIP3 H2 HT 0.417000 1.00800 0 + 75057 TIP3 16931 TIP3 OH2 OT -0.834000 15.9994 0 + 75058 TIP3 16931 TIP3 H1 HT 0.417000 1.00800 0 + 75059 TIP3 16931 TIP3 H2 HT 0.417000 1.00800 0 + 75060 TIP3 16932 TIP3 OH2 OT -0.834000 15.9994 0 + 75061 TIP3 16932 TIP3 H1 HT 0.417000 1.00800 0 + 75062 TIP3 16932 TIP3 H2 HT 0.417000 1.00800 0 + 75063 TIP3 16933 TIP3 OH2 OT -0.834000 15.9994 0 + 75064 TIP3 16933 TIP3 H1 HT 0.417000 1.00800 0 + 75065 TIP3 16933 TIP3 H2 HT 0.417000 1.00800 0 + 75066 TIP3 16934 TIP3 OH2 OT -0.834000 15.9994 0 + 75067 TIP3 16934 TIP3 H1 HT 0.417000 1.00800 0 + 75068 TIP3 16934 TIP3 H2 HT 0.417000 1.00800 0 + 75069 TIP3 16935 TIP3 OH2 OT -0.834000 15.9994 0 + 75070 TIP3 16935 TIP3 H1 HT 0.417000 1.00800 0 + 75071 TIP3 16935 TIP3 H2 HT 0.417000 1.00800 0 + 75072 TIP3 16936 TIP3 OH2 OT -0.834000 15.9994 0 + 75073 TIP3 16936 TIP3 H1 HT 0.417000 1.00800 0 + 75074 TIP3 16936 TIP3 H2 HT 0.417000 1.00800 0 + 75075 TIP3 16937 TIP3 OH2 OT -0.834000 15.9994 0 + 75076 TIP3 16937 TIP3 H1 HT 0.417000 1.00800 0 + 75077 TIP3 16937 TIP3 H2 HT 0.417000 1.00800 0 + 75078 TIP3 16938 TIP3 OH2 OT -0.834000 15.9994 0 + 75079 TIP3 16938 TIP3 H1 HT 0.417000 1.00800 0 + 75080 TIP3 16938 TIP3 H2 HT 0.417000 1.00800 0 + 75081 TIP3 16939 TIP3 OH2 OT -0.834000 15.9994 0 + 75082 TIP3 16939 TIP3 H1 HT 0.417000 1.00800 0 + 75083 TIP3 16939 TIP3 H2 HT 0.417000 1.00800 0 + 75084 TIP3 16940 TIP3 OH2 OT -0.834000 15.9994 0 + 75085 TIP3 16940 TIP3 H1 HT 0.417000 1.00800 0 + 75086 TIP3 16940 TIP3 H2 HT 0.417000 1.00800 0 + 75087 TIP3 16941 TIP3 OH2 OT -0.834000 15.9994 0 + 75088 TIP3 16941 TIP3 H1 HT 0.417000 1.00800 0 + 75089 TIP3 16941 TIP3 H2 HT 0.417000 1.00800 0 + 75090 TIP3 16942 TIP3 OH2 OT -0.834000 15.9994 0 + 75091 TIP3 16942 TIP3 H1 HT 0.417000 1.00800 0 + 75092 TIP3 16942 TIP3 H2 HT 0.417000 1.00800 0 + 75093 TIP3 16943 TIP3 OH2 OT -0.834000 15.9994 0 + 75094 TIP3 16943 TIP3 H1 HT 0.417000 1.00800 0 + 75095 TIP3 16943 TIP3 H2 HT 0.417000 1.00800 0 + 75096 TIP3 16944 TIP3 OH2 OT -0.834000 15.9994 0 + 75097 TIP3 16944 TIP3 H1 HT 0.417000 1.00800 0 + 75098 TIP3 16944 TIP3 H2 HT 0.417000 1.00800 0 + 75099 TIP3 16945 TIP3 OH2 OT -0.834000 15.9994 0 + 75100 TIP3 16945 TIP3 H1 HT 0.417000 1.00800 0 + 75101 TIP3 16945 TIP3 H2 HT 0.417000 1.00800 0 + 75102 TIP3 16946 TIP3 OH2 OT -0.834000 15.9994 0 + 75103 TIP3 16946 TIP3 H1 HT 0.417000 1.00800 0 + 75104 TIP3 16946 TIP3 H2 HT 0.417000 1.00800 0 + 75105 TIP3 16947 TIP3 OH2 OT -0.834000 15.9994 0 + 75106 TIP3 16947 TIP3 H1 HT 0.417000 1.00800 0 + 75107 TIP3 16947 TIP3 H2 HT 0.417000 1.00800 0 + 75108 TIP3 16948 TIP3 OH2 OT -0.834000 15.9994 0 + 75109 TIP3 16948 TIP3 H1 HT 0.417000 1.00800 0 + 75110 TIP3 16948 TIP3 H2 HT 0.417000 1.00800 0 + 75111 TIP3 16949 TIP3 OH2 OT -0.834000 15.9994 0 + 75112 TIP3 16949 TIP3 H1 HT 0.417000 1.00800 0 + 75113 TIP3 16949 TIP3 H2 HT 0.417000 1.00800 0 + 75114 TIP3 16950 TIP3 OH2 OT -0.834000 15.9994 0 + 75115 TIP3 16950 TIP3 H1 HT 0.417000 1.00800 0 + 75116 TIP3 16950 TIP3 H2 HT 0.417000 1.00800 0 + 75117 TIP3 16951 TIP3 OH2 OT -0.834000 15.9994 0 + 75118 TIP3 16951 TIP3 H1 HT 0.417000 1.00800 0 + 75119 TIP3 16951 TIP3 H2 HT 0.417000 1.00800 0 + 75120 TIP3 16952 TIP3 OH2 OT -0.834000 15.9994 0 + 75121 TIP3 16952 TIP3 H1 HT 0.417000 1.00800 0 + 75122 TIP3 16952 TIP3 H2 HT 0.417000 1.00800 0 + 75123 TIP3 16953 TIP3 OH2 OT -0.834000 15.9994 0 + 75124 TIP3 16953 TIP3 H1 HT 0.417000 1.00800 0 + 75125 TIP3 16953 TIP3 H2 HT 0.417000 1.00800 0 + 75126 TIP3 16954 TIP3 OH2 OT -0.834000 15.9994 0 + 75127 TIP3 16954 TIP3 H1 HT 0.417000 1.00800 0 + 75128 TIP3 16954 TIP3 H2 HT 0.417000 1.00800 0 + 75129 TIP3 16955 TIP3 OH2 OT -0.834000 15.9994 0 + 75130 TIP3 16955 TIP3 H1 HT 0.417000 1.00800 0 + 75131 TIP3 16955 TIP3 H2 HT 0.417000 1.00800 0 + 75132 TIP3 16956 TIP3 OH2 OT -0.834000 15.9994 0 + 75133 TIP3 16956 TIP3 H1 HT 0.417000 1.00800 0 + 75134 TIP3 16956 TIP3 H2 HT 0.417000 1.00800 0 + 75135 TIP3 16957 TIP3 OH2 OT -0.834000 15.9994 0 + 75136 TIP3 16957 TIP3 H1 HT 0.417000 1.00800 0 + 75137 TIP3 16957 TIP3 H2 HT 0.417000 1.00800 0 + 75138 TIP3 16958 TIP3 OH2 OT -0.834000 15.9994 0 + 75139 TIP3 16958 TIP3 H1 HT 0.417000 1.00800 0 + 75140 TIP3 16958 TIP3 H2 HT 0.417000 1.00800 0 + 75141 TIP3 16959 TIP3 OH2 OT -0.834000 15.9994 0 + 75142 TIP3 16959 TIP3 H1 HT 0.417000 1.00800 0 + 75143 TIP3 16959 TIP3 H2 HT 0.417000 1.00800 0 + 75144 TIP3 16960 TIP3 OH2 OT -0.834000 15.9994 0 + 75145 TIP3 16960 TIP3 H1 HT 0.417000 1.00800 0 + 75146 TIP3 16960 TIP3 H2 HT 0.417000 1.00800 0 + 75147 TIP3 16961 TIP3 OH2 OT -0.834000 15.9994 0 + 75148 TIP3 16961 TIP3 H1 HT 0.417000 1.00800 0 + 75149 TIP3 16961 TIP3 H2 HT 0.417000 1.00800 0 + 75150 TIP3 16962 TIP3 OH2 OT -0.834000 15.9994 0 + 75151 TIP3 16962 TIP3 H1 HT 0.417000 1.00800 0 + 75152 TIP3 16962 TIP3 H2 HT 0.417000 1.00800 0 + 75153 TIP3 16963 TIP3 OH2 OT -0.834000 15.9994 0 + 75154 TIP3 16963 TIP3 H1 HT 0.417000 1.00800 0 + 75155 TIP3 16963 TIP3 H2 HT 0.417000 1.00800 0 + 75156 TIP3 16964 TIP3 OH2 OT -0.834000 15.9994 0 + 75157 TIP3 16964 TIP3 H1 HT 0.417000 1.00800 0 + 75158 TIP3 16964 TIP3 H2 HT 0.417000 1.00800 0 + 75159 TIP3 16965 TIP3 OH2 OT -0.834000 15.9994 0 + 75160 TIP3 16965 TIP3 H1 HT 0.417000 1.00800 0 + 75161 TIP3 16965 TIP3 H2 HT 0.417000 1.00800 0 + 75162 TIP3 16966 TIP3 OH2 OT -0.834000 15.9994 0 + 75163 TIP3 16966 TIP3 H1 HT 0.417000 1.00800 0 + 75164 TIP3 16966 TIP3 H2 HT 0.417000 1.00800 0 + 75165 TIP3 16967 TIP3 OH2 OT -0.834000 15.9994 0 + 75166 TIP3 16967 TIP3 H1 HT 0.417000 1.00800 0 + 75167 TIP3 16967 TIP3 H2 HT 0.417000 1.00800 0 + 75168 TIP3 16968 TIP3 OH2 OT -0.834000 15.9994 0 + 75169 TIP3 16968 TIP3 H1 HT 0.417000 1.00800 0 + 75170 TIP3 16968 TIP3 H2 HT 0.417000 1.00800 0 + 75171 TIP3 16969 TIP3 OH2 OT -0.834000 15.9994 0 + 75172 TIP3 16969 TIP3 H1 HT 0.417000 1.00800 0 + 75173 TIP3 16969 TIP3 H2 HT 0.417000 1.00800 0 + 75174 TIP3 16970 TIP3 OH2 OT -0.834000 15.9994 0 + 75175 TIP3 16970 TIP3 H1 HT 0.417000 1.00800 0 + 75176 TIP3 16970 TIP3 H2 HT 0.417000 1.00800 0 + 75177 TIP3 16971 TIP3 OH2 OT -0.834000 15.9994 0 + 75178 TIP3 16971 TIP3 H1 HT 0.417000 1.00800 0 + 75179 TIP3 16971 TIP3 H2 HT 0.417000 1.00800 0 + 75180 TIP3 16972 TIP3 OH2 OT -0.834000 15.9994 0 + 75181 TIP3 16972 TIP3 H1 HT 0.417000 1.00800 0 + 75182 TIP3 16972 TIP3 H2 HT 0.417000 1.00800 0 + 75183 TIP3 16973 TIP3 OH2 OT -0.834000 15.9994 0 + 75184 TIP3 16973 TIP3 H1 HT 0.417000 1.00800 0 + 75185 TIP3 16973 TIP3 H2 HT 0.417000 1.00800 0 + 75186 TIP3 16974 TIP3 OH2 OT -0.834000 15.9994 0 + 75187 TIP3 16974 TIP3 H1 HT 0.417000 1.00800 0 + 75188 TIP3 16974 TIP3 H2 HT 0.417000 1.00800 0 + 75189 TIP3 16975 TIP3 OH2 OT -0.834000 15.9994 0 + 75190 TIP3 16975 TIP3 H1 HT 0.417000 1.00800 0 + 75191 TIP3 16975 TIP3 H2 HT 0.417000 1.00800 0 + 75192 TIP3 16976 TIP3 OH2 OT -0.834000 15.9994 0 + 75193 TIP3 16976 TIP3 H1 HT 0.417000 1.00800 0 + 75194 TIP3 16976 TIP3 H2 HT 0.417000 1.00800 0 + 75195 TIP3 16977 TIP3 OH2 OT -0.834000 15.9994 0 + 75196 TIP3 16977 TIP3 H1 HT 0.417000 1.00800 0 + 75197 TIP3 16977 TIP3 H2 HT 0.417000 1.00800 0 + 75198 TIP3 16978 TIP3 OH2 OT -0.834000 15.9994 0 + 75199 TIP3 16978 TIP3 H1 HT 0.417000 1.00800 0 + 75200 TIP3 16978 TIP3 H2 HT 0.417000 1.00800 0 + 75201 TIP3 16979 TIP3 OH2 OT -0.834000 15.9994 0 + 75202 TIP3 16979 TIP3 H1 HT 0.417000 1.00800 0 + 75203 TIP3 16979 TIP3 H2 HT 0.417000 1.00800 0 + 75204 TIP3 16980 TIP3 OH2 OT -0.834000 15.9994 0 + 75205 TIP3 16980 TIP3 H1 HT 0.417000 1.00800 0 + 75206 TIP3 16980 TIP3 H2 HT 0.417000 1.00800 0 + 75207 TIP3 16981 TIP3 OH2 OT -0.834000 15.9994 0 + 75208 TIP3 16981 TIP3 H1 HT 0.417000 1.00800 0 + 75209 TIP3 16981 TIP3 H2 HT 0.417000 1.00800 0 + 75210 TIP3 16982 TIP3 OH2 OT -0.834000 15.9994 0 + 75211 TIP3 16982 TIP3 H1 HT 0.417000 1.00800 0 + 75212 TIP3 16982 TIP3 H2 HT 0.417000 1.00800 0 + 75213 TIP3 16983 TIP3 OH2 OT -0.834000 15.9994 0 + 75214 TIP3 16983 TIP3 H1 HT 0.417000 1.00800 0 + 75215 TIP3 16983 TIP3 H2 HT 0.417000 1.00800 0 + 75216 TIP3 16984 TIP3 OH2 OT -0.834000 15.9994 0 + 75217 TIP3 16984 TIP3 H1 HT 0.417000 1.00800 0 + 75218 TIP3 16984 TIP3 H2 HT 0.417000 1.00800 0 + 75219 TIP3 16985 TIP3 OH2 OT -0.834000 15.9994 0 + 75220 TIP3 16985 TIP3 H1 HT 0.417000 1.00800 0 + 75221 TIP3 16985 TIP3 H2 HT 0.417000 1.00800 0 + 75222 TIP3 16986 TIP3 OH2 OT -0.834000 15.9994 0 + 75223 TIP3 16986 TIP3 H1 HT 0.417000 1.00800 0 + 75224 TIP3 16986 TIP3 H2 HT 0.417000 1.00800 0 + 75225 TIP3 16987 TIP3 OH2 OT -0.834000 15.9994 0 + 75226 TIP3 16987 TIP3 H1 HT 0.417000 1.00800 0 + 75227 TIP3 16987 TIP3 H2 HT 0.417000 1.00800 0 + 75228 TIP3 16988 TIP3 OH2 OT -0.834000 15.9994 0 + 75229 TIP3 16988 TIP3 H1 HT 0.417000 1.00800 0 + 75230 TIP3 16988 TIP3 H2 HT 0.417000 1.00800 0 + 75231 TIP3 16989 TIP3 OH2 OT -0.834000 15.9994 0 + 75232 TIP3 16989 TIP3 H1 HT 0.417000 1.00800 0 + 75233 TIP3 16989 TIP3 H2 HT 0.417000 1.00800 0 + 75234 TIP3 16990 TIP3 OH2 OT -0.834000 15.9994 0 + 75235 TIP3 16990 TIP3 H1 HT 0.417000 1.00800 0 + 75236 TIP3 16990 TIP3 H2 HT 0.417000 1.00800 0 + 75237 TIP3 16991 TIP3 OH2 OT -0.834000 15.9994 0 + 75238 TIP3 16991 TIP3 H1 HT 0.417000 1.00800 0 + 75239 TIP3 16991 TIP3 H2 HT 0.417000 1.00800 0 + 75240 TIP3 16992 TIP3 OH2 OT -0.834000 15.9994 0 + 75241 TIP3 16992 TIP3 H1 HT 0.417000 1.00800 0 + 75242 TIP3 16992 TIP3 H2 HT 0.417000 1.00800 0 + 75243 TIP3 16993 TIP3 OH2 OT -0.834000 15.9994 0 + 75244 TIP3 16993 TIP3 H1 HT 0.417000 1.00800 0 + 75245 TIP3 16993 TIP3 H2 HT 0.417000 1.00800 0 + 75246 TIP3 16994 TIP3 OH2 OT -0.834000 15.9994 0 + 75247 TIP3 16994 TIP3 H1 HT 0.417000 1.00800 0 + 75248 TIP3 16994 TIP3 H2 HT 0.417000 1.00800 0 + 75249 TIP3 16995 TIP3 OH2 OT -0.834000 15.9994 0 + 75250 TIP3 16995 TIP3 H1 HT 0.417000 1.00800 0 + 75251 TIP3 16995 TIP3 H2 HT 0.417000 1.00800 0 + 75252 TIP3 16996 TIP3 OH2 OT -0.834000 15.9994 0 + 75253 TIP3 16996 TIP3 H1 HT 0.417000 1.00800 0 + 75254 TIP3 16996 TIP3 H2 HT 0.417000 1.00800 0 + 75255 TIP3 16997 TIP3 OH2 OT -0.834000 15.9994 0 + 75256 TIP3 16997 TIP3 H1 HT 0.417000 1.00800 0 + 75257 TIP3 16997 TIP3 H2 HT 0.417000 1.00800 0 + 75258 TIP3 16998 TIP3 OH2 OT -0.834000 15.9994 0 + 75259 TIP3 16998 TIP3 H1 HT 0.417000 1.00800 0 + 75260 TIP3 16998 TIP3 H2 HT 0.417000 1.00800 0 + 75261 TIP3 16999 TIP3 OH2 OT -0.834000 15.9994 0 + 75262 TIP3 16999 TIP3 H1 HT 0.417000 1.00800 0 + 75263 TIP3 16999 TIP3 H2 HT 0.417000 1.00800 0 + 75264 TIP3 17000 TIP3 OH2 OT -0.834000 15.9994 0 + 75265 TIP3 17000 TIP3 H1 HT 0.417000 1.00800 0 + 75266 TIP3 17000 TIP3 H2 HT 0.417000 1.00800 0 + 75267 TIP3 17001 TIP3 OH2 OT -0.834000 15.9994 0 + 75268 TIP3 17001 TIP3 H1 HT 0.417000 1.00800 0 + 75269 TIP3 17001 TIP3 H2 HT 0.417000 1.00800 0 + 75270 TIP3 17002 TIP3 OH2 OT -0.834000 15.9994 0 + 75271 TIP3 17002 TIP3 H1 HT 0.417000 1.00800 0 + 75272 TIP3 17002 TIP3 H2 HT 0.417000 1.00800 0 + 75273 TIP3 17003 TIP3 OH2 OT -0.834000 15.9994 0 + 75274 TIP3 17003 TIP3 H1 HT 0.417000 1.00800 0 + 75275 TIP3 17003 TIP3 H2 HT 0.417000 1.00800 0 + 75276 TIP3 17004 TIP3 OH2 OT -0.834000 15.9994 0 + 75277 TIP3 17004 TIP3 H1 HT 0.417000 1.00800 0 + 75278 TIP3 17004 TIP3 H2 HT 0.417000 1.00800 0 + 75279 TIP3 17005 TIP3 OH2 OT -0.834000 15.9994 0 + 75280 TIP3 17005 TIP3 H1 HT 0.417000 1.00800 0 + 75281 TIP3 17005 TIP3 H2 HT 0.417000 1.00800 0 + 75282 TIP3 17006 TIP3 OH2 OT -0.834000 15.9994 0 + 75283 TIP3 17006 TIP3 H1 HT 0.417000 1.00800 0 + 75284 TIP3 17006 TIP3 H2 HT 0.417000 1.00800 0 + 75285 TIP3 17007 TIP3 OH2 OT -0.834000 15.9994 0 + 75286 TIP3 17007 TIP3 H1 HT 0.417000 1.00800 0 + 75287 TIP3 17007 TIP3 H2 HT 0.417000 1.00800 0 + 75288 TIP3 17008 TIP3 OH2 OT -0.834000 15.9994 0 + 75289 TIP3 17008 TIP3 H1 HT 0.417000 1.00800 0 + 75290 TIP3 17008 TIP3 H2 HT 0.417000 1.00800 0 + 75291 TIP3 17009 TIP3 OH2 OT -0.834000 15.9994 0 + 75292 TIP3 17009 TIP3 H1 HT 0.417000 1.00800 0 + 75293 TIP3 17009 TIP3 H2 HT 0.417000 1.00800 0 + 75294 TIP3 17010 TIP3 OH2 OT -0.834000 15.9994 0 + 75295 TIP3 17010 TIP3 H1 HT 0.417000 1.00800 0 + 75296 TIP3 17010 TIP3 H2 HT 0.417000 1.00800 0 + 75297 TIP3 17011 TIP3 OH2 OT -0.834000 15.9994 0 + 75298 TIP3 17011 TIP3 H1 HT 0.417000 1.00800 0 + 75299 TIP3 17011 TIP3 H2 HT 0.417000 1.00800 0 + 75300 TIP3 17012 TIP3 OH2 OT -0.834000 15.9994 0 + 75301 TIP3 17012 TIP3 H1 HT 0.417000 1.00800 0 + 75302 TIP3 17012 TIP3 H2 HT 0.417000 1.00800 0 + 75303 TIP3 17013 TIP3 OH2 OT -0.834000 15.9994 0 + 75304 TIP3 17013 TIP3 H1 HT 0.417000 1.00800 0 + 75305 TIP3 17013 TIP3 H2 HT 0.417000 1.00800 0 + 75306 TIP3 17014 TIP3 OH2 OT -0.834000 15.9994 0 + 75307 TIP3 17014 TIP3 H1 HT 0.417000 1.00800 0 + 75308 TIP3 17014 TIP3 H2 HT 0.417000 1.00800 0 + 75309 TIP3 17015 TIP3 OH2 OT -0.834000 15.9994 0 + 75310 TIP3 17015 TIP3 H1 HT 0.417000 1.00800 0 + 75311 TIP3 17015 TIP3 H2 HT 0.417000 1.00800 0 + 75312 TIP3 17016 TIP3 OH2 OT -0.834000 15.9994 0 + 75313 TIP3 17016 TIP3 H1 HT 0.417000 1.00800 0 + 75314 TIP3 17016 TIP3 H2 HT 0.417000 1.00800 0 + 75315 TIP3 17017 TIP3 OH2 OT -0.834000 15.9994 0 + 75316 TIP3 17017 TIP3 H1 HT 0.417000 1.00800 0 + 75317 TIP3 17017 TIP3 H2 HT 0.417000 1.00800 0 + 75318 TIP3 17018 TIP3 OH2 OT -0.834000 15.9994 0 + 75319 TIP3 17018 TIP3 H1 HT 0.417000 1.00800 0 + 75320 TIP3 17018 TIP3 H2 HT 0.417000 1.00800 0 + 75321 TIP3 17019 TIP3 OH2 OT -0.834000 15.9994 0 + 75322 TIP3 17019 TIP3 H1 HT 0.417000 1.00800 0 + 75323 TIP3 17019 TIP3 H2 HT 0.417000 1.00800 0 + 75324 TIP3 17020 TIP3 OH2 OT -0.834000 15.9994 0 + 75325 TIP3 17020 TIP3 H1 HT 0.417000 1.00800 0 + 75326 TIP3 17020 TIP3 H2 HT 0.417000 1.00800 0 + 75327 TIP3 17021 TIP3 OH2 OT -0.834000 15.9994 0 + 75328 TIP3 17021 TIP3 H1 HT 0.417000 1.00800 0 + 75329 TIP3 17021 TIP3 H2 HT 0.417000 1.00800 0 + 75330 TIP3 17022 TIP3 OH2 OT -0.834000 15.9994 0 + 75331 TIP3 17022 TIP3 H1 HT 0.417000 1.00800 0 + 75332 TIP3 17022 TIP3 H2 HT 0.417000 1.00800 0 + 75333 TIP3 17023 TIP3 OH2 OT -0.834000 15.9994 0 + 75334 TIP3 17023 TIP3 H1 HT 0.417000 1.00800 0 + 75335 TIP3 17023 TIP3 H2 HT 0.417000 1.00800 0 + 75336 TIP3 17024 TIP3 OH2 OT -0.834000 15.9994 0 + 75337 TIP3 17024 TIP3 H1 HT 0.417000 1.00800 0 + 75338 TIP3 17024 TIP3 H2 HT 0.417000 1.00800 0 + 75339 TIP3 17025 TIP3 OH2 OT -0.834000 15.9994 0 + 75340 TIP3 17025 TIP3 H1 HT 0.417000 1.00800 0 + 75341 TIP3 17025 TIP3 H2 HT 0.417000 1.00800 0 + 75342 TIP3 17026 TIP3 OH2 OT -0.834000 15.9994 0 + 75343 TIP3 17026 TIP3 H1 HT 0.417000 1.00800 0 + 75344 TIP3 17026 TIP3 H2 HT 0.417000 1.00800 0 + 75345 TIP3 17027 TIP3 OH2 OT -0.834000 15.9994 0 + 75346 TIP3 17027 TIP3 H1 HT 0.417000 1.00800 0 + 75347 TIP3 17027 TIP3 H2 HT 0.417000 1.00800 0 + 75348 TIP3 17028 TIP3 OH2 OT -0.834000 15.9994 0 + 75349 TIP3 17028 TIP3 H1 HT 0.417000 1.00800 0 + 75350 TIP3 17028 TIP3 H2 HT 0.417000 1.00800 0 + 75351 TIP3 17029 TIP3 OH2 OT -0.834000 15.9994 0 + 75352 TIP3 17029 TIP3 H1 HT 0.417000 1.00800 0 + 75353 TIP3 17029 TIP3 H2 HT 0.417000 1.00800 0 + 75354 TIP3 17030 TIP3 OH2 OT -0.834000 15.9994 0 + 75355 TIP3 17030 TIP3 H1 HT 0.417000 1.00800 0 + 75356 TIP3 17030 TIP3 H2 HT 0.417000 1.00800 0 + 75357 TIP3 17031 TIP3 OH2 OT -0.834000 15.9994 0 + 75358 TIP3 17031 TIP3 H1 HT 0.417000 1.00800 0 + 75359 TIP3 17031 TIP3 H2 HT 0.417000 1.00800 0 + 75360 TIP3 17032 TIP3 OH2 OT -0.834000 15.9994 0 + 75361 TIP3 17032 TIP3 H1 HT 0.417000 1.00800 0 + 75362 TIP3 17032 TIP3 H2 HT 0.417000 1.00800 0 + 75363 TIP3 17033 TIP3 OH2 OT -0.834000 15.9994 0 + 75364 TIP3 17033 TIP3 H1 HT 0.417000 1.00800 0 + 75365 TIP3 17033 TIP3 H2 HT 0.417000 1.00800 0 + 75366 TIP3 17034 TIP3 OH2 OT -0.834000 15.9994 0 + 75367 TIP3 17034 TIP3 H1 HT 0.417000 1.00800 0 + 75368 TIP3 17034 TIP3 H2 HT 0.417000 1.00800 0 + 75369 TIP3 17035 TIP3 OH2 OT -0.834000 15.9994 0 + 75370 TIP3 17035 TIP3 H1 HT 0.417000 1.00800 0 + 75371 TIP3 17035 TIP3 H2 HT 0.417000 1.00800 0 + 75372 TIP3 17036 TIP3 OH2 OT -0.834000 15.9994 0 + 75373 TIP3 17036 TIP3 H1 HT 0.417000 1.00800 0 + 75374 TIP3 17036 TIP3 H2 HT 0.417000 1.00800 0 + 75375 TIP3 17037 TIP3 OH2 OT -0.834000 15.9994 0 + 75376 TIP3 17037 TIP3 H1 HT 0.417000 1.00800 0 + 75377 TIP3 17037 TIP3 H2 HT 0.417000 1.00800 0 + 75378 TIP3 17038 TIP3 OH2 OT -0.834000 15.9994 0 + 75379 TIP3 17038 TIP3 H1 HT 0.417000 1.00800 0 + 75380 TIP3 17038 TIP3 H2 HT 0.417000 1.00800 0 + 75381 TIP3 17039 TIP3 OH2 OT -0.834000 15.9994 0 + 75382 TIP3 17039 TIP3 H1 HT 0.417000 1.00800 0 + 75383 TIP3 17039 TIP3 H2 HT 0.417000 1.00800 0 + 75384 TIP3 17040 TIP3 OH2 OT -0.834000 15.9994 0 + 75385 TIP3 17040 TIP3 H1 HT 0.417000 1.00800 0 + 75386 TIP3 17040 TIP3 H2 HT 0.417000 1.00800 0 + 75387 TIP3 17041 TIP3 OH2 OT -0.834000 15.9994 0 + 75388 TIP3 17041 TIP3 H1 HT 0.417000 1.00800 0 + 75389 TIP3 17041 TIP3 H2 HT 0.417000 1.00800 0 + 75390 TIP3 17042 TIP3 OH2 OT -0.834000 15.9994 0 + 75391 TIP3 17042 TIP3 H1 HT 0.417000 1.00800 0 + 75392 TIP3 17042 TIP3 H2 HT 0.417000 1.00800 0 + 75393 TIP3 17043 TIP3 OH2 OT -0.834000 15.9994 0 + 75394 TIP3 17043 TIP3 H1 HT 0.417000 1.00800 0 + 75395 TIP3 17043 TIP3 H2 HT 0.417000 1.00800 0 + 75396 TIP3 17044 TIP3 OH2 OT -0.834000 15.9994 0 + 75397 TIP3 17044 TIP3 H1 HT 0.417000 1.00800 0 + 75398 TIP3 17044 TIP3 H2 HT 0.417000 1.00800 0 + 75399 TIP3 17045 TIP3 OH2 OT -0.834000 15.9994 0 + 75400 TIP3 17045 TIP3 H1 HT 0.417000 1.00800 0 + 75401 TIP3 17045 TIP3 H2 HT 0.417000 1.00800 0 + 75402 TIP3 17046 TIP3 OH2 OT -0.834000 15.9994 0 + 75403 TIP3 17046 TIP3 H1 HT 0.417000 1.00800 0 + 75404 TIP3 17046 TIP3 H2 HT 0.417000 1.00800 0 + 75405 TIP3 17047 TIP3 OH2 OT -0.834000 15.9994 0 + 75406 TIP3 17047 TIP3 H1 HT 0.417000 1.00800 0 + 75407 TIP3 17047 TIP3 H2 HT 0.417000 1.00800 0 + 75408 TIP3 17048 TIP3 OH2 OT -0.834000 15.9994 0 + 75409 TIP3 17048 TIP3 H1 HT 0.417000 1.00800 0 + 75410 TIP3 17048 TIP3 H2 HT 0.417000 1.00800 0 + 75411 TIP3 17049 TIP3 OH2 OT -0.834000 15.9994 0 + 75412 TIP3 17049 TIP3 H1 HT 0.417000 1.00800 0 + 75413 TIP3 17049 TIP3 H2 HT 0.417000 1.00800 0 + 75414 TIP3 17050 TIP3 OH2 OT -0.834000 15.9994 0 + 75415 TIP3 17050 TIP3 H1 HT 0.417000 1.00800 0 + 75416 TIP3 17050 TIP3 H2 HT 0.417000 1.00800 0 + 75417 TIP3 17051 TIP3 OH2 OT -0.834000 15.9994 0 + 75418 TIP3 17051 TIP3 H1 HT 0.417000 1.00800 0 + 75419 TIP3 17051 TIP3 H2 HT 0.417000 1.00800 0 + 75420 TIP3 17052 TIP3 OH2 OT -0.834000 15.9994 0 + 75421 TIP3 17052 TIP3 H1 HT 0.417000 1.00800 0 + 75422 TIP3 17052 TIP3 H2 HT 0.417000 1.00800 0 + 75423 TIP3 17053 TIP3 OH2 OT -0.834000 15.9994 0 + 75424 TIP3 17053 TIP3 H1 HT 0.417000 1.00800 0 + 75425 TIP3 17053 TIP3 H2 HT 0.417000 1.00800 0 + 75426 TIP3 17054 TIP3 OH2 OT -0.834000 15.9994 0 + 75427 TIP3 17054 TIP3 H1 HT 0.417000 1.00800 0 + 75428 TIP3 17054 TIP3 H2 HT 0.417000 1.00800 0 + 75429 TIP3 17055 TIP3 OH2 OT -0.834000 15.9994 0 + 75430 TIP3 17055 TIP3 H1 HT 0.417000 1.00800 0 + 75431 TIP3 17055 TIP3 H2 HT 0.417000 1.00800 0 + 75432 TIP3 17056 TIP3 OH2 OT -0.834000 15.9994 0 + 75433 TIP3 17056 TIP3 H1 HT 0.417000 1.00800 0 + 75434 TIP3 17056 TIP3 H2 HT 0.417000 1.00800 0 + 75435 TIP3 17057 TIP3 OH2 OT -0.834000 15.9994 0 + 75436 TIP3 17057 TIP3 H1 HT 0.417000 1.00800 0 + 75437 TIP3 17057 TIP3 H2 HT 0.417000 1.00800 0 + 75438 TIP3 17058 TIP3 OH2 OT -0.834000 15.9994 0 + 75439 TIP3 17058 TIP3 H1 HT 0.417000 1.00800 0 + 75440 TIP3 17058 TIP3 H2 HT 0.417000 1.00800 0 + 75441 TIP3 17059 TIP3 OH2 OT -0.834000 15.9994 0 + 75442 TIP3 17059 TIP3 H1 HT 0.417000 1.00800 0 + 75443 TIP3 17059 TIP3 H2 HT 0.417000 1.00800 0 + 75444 TIP3 17060 TIP3 OH2 OT -0.834000 15.9994 0 + 75445 TIP3 17060 TIP3 H1 HT 0.417000 1.00800 0 + 75446 TIP3 17060 TIP3 H2 HT 0.417000 1.00800 0 + 75447 TIP3 17061 TIP3 OH2 OT -0.834000 15.9994 0 + 75448 TIP3 17061 TIP3 H1 HT 0.417000 1.00800 0 + 75449 TIP3 17061 TIP3 H2 HT 0.417000 1.00800 0 + 75450 TIP3 17062 TIP3 OH2 OT -0.834000 15.9994 0 + 75451 TIP3 17062 TIP3 H1 HT 0.417000 1.00800 0 + 75452 TIP3 17062 TIP3 H2 HT 0.417000 1.00800 0 + 75453 TIP3 17063 TIP3 OH2 OT -0.834000 15.9994 0 + 75454 TIP3 17063 TIP3 H1 HT 0.417000 1.00800 0 + 75455 TIP3 17063 TIP3 H2 HT 0.417000 1.00800 0 + 75456 TIP3 17064 TIP3 OH2 OT -0.834000 15.9994 0 + 75457 TIP3 17064 TIP3 H1 HT 0.417000 1.00800 0 + 75458 TIP3 17064 TIP3 H2 HT 0.417000 1.00800 0 + 75459 TIP3 17065 TIP3 OH2 OT -0.834000 15.9994 0 + 75460 TIP3 17065 TIP3 H1 HT 0.417000 1.00800 0 + 75461 TIP3 17065 TIP3 H2 HT 0.417000 1.00800 0 + 75462 TIP3 17066 TIP3 OH2 OT -0.834000 15.9994 0 + 75463 TIP3 17066 TIP3 H1 HT 0.417000 1.00800 0 + 75464 TIP3 17066 TIP3 H2 HT 0.417000 1.00800 0 + 75465 TIP3 17067 TIP3 OH2 OT -0.834000 15.9994 0 + 75466 TIP3 17067 TIP3 H1 HT 0.417000 1.00800 0 + 75467 TIP3 17067 TIP3 H2 HT 0.417000 1.00800 0 + 75468 TIP3 17068 TIP3 OH2 OT -0.834000 15.9994 0 + 75469 TIP3 17068 TIP3 H1 HT 0.417000 1.00800 0 + 75470 TIP3 17068 TIP3 H2 HT 0.417000 1.00800 0 + 75471 TIP3 17069 TIP3 OH2 OT -0.834000 15.9994 0 + 75472 TIP3 17069 TIP3 H1 HT 0.417000 1.00800 0 + 75473 TIP3 17069 TIP3 H2 HT 0.417000 1.00800 0 + 75474 TIP3 17070 TIP3 OH2 OT -0.834000 15.9994 0 + 75475 TIP3 17070 TIP3 H1 HT 0.417000 1.00800 0 + 75476 TIP3 17070 TIP3 H2 HT 0.417000 1.00800 0 + 75477 TIP3 17071 TIP3 OH2 OT -0.834000 15.9994 0 + 75478 TIP3 17071 TIP3 H1 HT 0.417000 1.00800 0 + 75479 TIP3 17071 TIP3 H2 HT 0.417000 1.00800 0 + 75480 TIP3 17072 TIP3 OH2 OT -0.834000 15.9994 0 + 75481 TIP3 17072 TIP3 H1 HT 0.417000 1.00800 0 + 75482 TIP3 17072 TIP3 H2 HT 0.417000 1.00800 0 + 75483 TIP3 17073 TIP3 OH2 OT -0.834000 15.9994 0 + 75484 TIP3 17073 TIP3 H1 HT 0.417000 1.00800 0 + 75485 TIP3 17073 TIP3 H2 HT 0.417000 1.00800 0 + 75486 TIP3 17074 TIP3 OH2 OT -0.834000 15.9994 0 + 75487 TIP3 17074 TIP3 H1 HT 0.417000 1.00800 0 + 75488 TIP3 17074 TIP3 H2 HT 0.417000 1.00800 0 + 75489 TIP3 17075 TIP3 OH2 OT -0.834000 15.9994 0 + 75490 TIP3 17075 TIP3 H1 HT 0.417000 1.00800 0 + 75491 TIP3 17075 TIP3 H2 HT 0.417000 1.00800 0 + 75492 TIP3 17076 TIP3 OH2 OT -0.834000 15.9994 0 + 75493 TIP3 17076 TIP3 H1 HT 0.417000 1.00800 0 + 75494 TIP3 17076 TIP3 H2 HT 0.417000 1.00800 0 + 75495 TIP3 17077 TIP3 OH2 OT -0.834000 15.9994 0 + 75496 TIP3 17077 TIP3 H1 HT 0.417000 1.00800 0 + 75497 TIP3 17077 TIP3 H2 HT 0.417000 1.00800 0 + 75498 TIP3 17078 TIP3 OH2 OT -0.834000 15.9994 0 + 75499 TIP3 17078 TIP3 H1 HT 0.417000 1.00800 0 + 75500 TIP3 17078 TIP3 H2 HT 0.417000 1.00800 0 + 75501 TIP3 17079 TIP3 OH2 OT -0.834000 15.9994 0 + 75502 TIP3 17079 TIP3 H1 HT 0.417000 1.00800 0 + 75503 TIP3 17079 TIP3 H2 HT 0.417000 1.00800 0 + 75504 TIP3 17080 TIP3 OH2 OT -0.834000 15.9994 0 + 75505 TIP3 17080 TIP3 H1 HT 0.417000 1.00800 0 + 75506 TIP3 17080 TIP3 H2 HT 0.417000 1.00800 0 + 75507 TIP3 17081 TIP3 OH2 OT -0.834000 15.9994 0 + 75508 TIP3 17081 TIP3 H1 HT 0.417000 1.00800 0 + 75509 TIP3 17081 TIP3 H2 HT 0.417000 1.00800 0 + 75510 TIP3 17082 TIP3 OH2 OT -0.834000 15.9994 0 + 75511 TIP3 17082 TIP3 H1 HT 0.417000 1.00800 0 + 75512 TIP3 17082 TIP3 H2 HT 0.417000 1.00800 0 + 75513 TIP3 17083 TIP3 OH2 OT -0.834000 15.9994 0 + 75514 TIP3 17083 TIP3 H1 HT 0.417000 1.00800 0 + 75515 TIP3 17083 TIP3 H2 HT 0.417000 1.00800 0 + 75516 TIP3 17084 TIP3 OH2 OT -0.834000 15.9994 0 + 75517 TIP3 17084 TIP3 H1 HT 0.417000 1.00800 0 + 75518 TIP3 17084 TIP3 H2 HT 0.417000 1.00800 0 + 75519 TIP3 17085 TIP3 OH2 OT -0.834000 15.9994 0 + 75520 TIP3 17085 TIP3 H1 HT 0.417000 1.00800 0 + 75521 TIP3 17085 TIP3 H2 HT 0.417000 1.00800 0 + 75522 TIP3 17086 TIP3 OH2 OT -0.834000 15.9994 0 + 75523 TIP3 17086 TIP3 H1 HT 0.417000 1.00800 0 + 75524 TIP3 17086 TIP3 H2 HT 0.417000 1.00800 0 + 75525 TIP3 17087 TIP3 OH2 OT -0.834000 15.9994 0 + 75526 TIP3 17087 TIP3 H1 HT 0.417000 1.00800 0 + 75527 TIP3 17087 TIP3 H2 HT 0.417000 1.00800 0 + 75528 TIP3 17088 TIP3 OH2 OT -0.834000 15.9994 0 + 75529 TIP3 17088 TIP3 H1 HT 0.417000 1.00800 0 + 75530 TIP3 17088 TIP3 H2 HT 0.417000 1.00800 0 + 75531 TIP3 17089 TIP3 OH2 OT -0.834000 15.9994 0 + 75532 TIP3 17089 TIP3 H1 HT 0.417000 1.00800 0 + 75533 TIP3 17089 TIP3 H2 HT 0.417000 1.00800 0 + 75534 TIP3 17090 TIP3 OH2 OT -0.834000 15.9994 0 + 75535 TIP3 17090 TIP3 H1 HT 0.417000 1.00800 0 + 75536 TIP3 17090 TIP3 H2 HT 0.417000 1.00800 0 + 75537 TIP3 17091 TIP3 OH2 OT -0.834000 15.9994 0 + 75538 TIP3 17091 TIP3 H1 HT 0.417000 1.00800 0 + 75539 TIP3 17091 TIP3 H2 HT 0.417000 1.00800 0 + 75540 TIP3 17092 TIP3 OH2 OT -0.834000 15.9994 0 + 75541 TIP3 17092 TIP3 H1 HT 0.417000 1.00800 0 + 75542 TIP3 17092 TIP3 H2 HT 0.417000 1.00800 0 + 75543 TIP3 17093 TIP3 OH2 OT -0.834000 15.9994 0 + 75544 TIP3 17093 TIP3 H1 HT 0.417000 1.00800 0 + 75545 TIP3 17093 TIP3 H2 HT 0.417000 1.00800 0 + 75546 TIP3 17094 TIP3 OH2 OT -0.834000 15.9994 0 + 75547 TIP3 17094 TIP3 H1 HT 0.417000 1.00800 0 + 75548 TIP3 17094 TIP3 H2 HT 0.417000 1.00800 0 + 75549 TIP3 17095 TIP3 OH2 OT -0.834000 15.9994 0 + 75550 TIP3 17095 TIP3 H1 HT 0.417000 1.00800 0 + 75551 TIP3 17095 TIP3 H2 HT 0.417000 1.00800 0 + 75552 TIP3 17096 TIP3 OH2 OT -0.834000 15.9994 0 + 75553 TIP3 17096 TIP3 H1 HT 0.417000 1.00800 0 + 75554 TIP3 17096 TIP3 H2 HT 0.417000 1.00800 0 + 75555 TIP3 17097 TIP3 OH2 OT -0.834000 15.9994 0 + 75556 TIP3 17097 TIP3 H1 HT 0.417000 1.00800 0 + 75557 TIP3 17097 TIP3 H2 HT 0.417000 1.00800 0 + 75558 TIP3 17098 TIP3 OH2 OT -0.834000 15.9994 0 + 75559 TIP3 17098 TIP3 H1 HT 0.417000 1.00800 0 + 75560 TIP3 17098 TIP3 H2 HT 0.417000 1.00800 0 + 75561 TIP3 17099 TIP3 OH2 OT -0.834000 15.9994 0 + 75562 TIP3 17099 TIP3 H1 HT 0.417000 1.00800 0 + 75563 TIP3 17099 TIP3 H2 HT 0.417000 1.00800 0 + 75564 TIP3 17100 TIP3 OH2 OT -0.834000 15.9994 0 + 75565 TIP3 17100 TIP3 H1 HT 0.417000 1.00800 0 + 75566 TIP3 17100 TIP3 H2 HT 0.417000 1.00800 0 + 75567 TIP3 17101 TIP3 OH2 OT -0.834000 15.9994 0 + 75568 TIP3 17101 TIP3 H1 HT 0.417000 1.00800 0 + 75569 TIP3 17101 TIP3 H2 HT 0.417000 1.00800 0 + 75570 TIP3 17102 TIP3 OH2 OT -0.834000 15.9994 0 + 75571 TIP3 17102 TIP3 H1 HT 0.417000 1.00800 0 + 75572 TIP3 17102 TIP3 H2 HT 0.417000 1.00800 0 + 75573 TIP3 17103 TIP3 OH2 OT -0.834000 15.9994 0 + 75574 TIP3 17103 TIP3 H1 HT 0.417000 1.00800 0 + 75575 TIP3 17103 TIP3 H2 HT 0.417000 1.00800 0 + 75576 TIP3 17104 TIP3 OH2 OT -0.834000 15.9994 0 + 75577 TIP3 17104 TIP3 H1 HT 0.417000 1.00800 0 + 75578 TIP3 17104 TIP3 H2 HT 0.417000 1.00800 0 + 75579 TIP3 17105 TIP3 OH2 OT -0.834000 15.9994 0 + 75580 TIP3 17105 TIP3 H1 HT 0.417000 1.00800 0 + 75581 TIP3 17105 TIP3 H2 HT 0.417000 1.00800 0 + 75582 TIP3 17106 TIP3 OH2 OT -0.834000 15.9994 0 + 75583 TIP3 17106 TIP3 H1 HT 0.417000 1.00800 0 + 75584 TIP3 17106 TIP3 H2 HT 0.417000 1.00800 0 + 75585 TIP3 17107 TIP3 OH2 OT -0.834000 15.9994 0 + 75586 TIP3 17107 TIP3 H1 HT 0.417000 1.00800 0 + 75587 TIP3 17107 TIP3 H2 HT 0.417000 1.00800 0 + 75588 TIP3 17108 TIP3 OH2 OT -0.834000 15.9994 0 + 75589 TIP3 17108 TIP3 H1 HT 0.417000 1.00800 0 + 75590 TIP3 17108 TIP3 H2 HT 0.417000 1.00800 0 + 75591 TIP3 17109 TIP3 OH2 OT -0.834000 15.9994 0 + 75592 TIP3 17109 TIP3 H1 HT 0.417000 1.00800 0 + 75593 TIP3 17109 TIP3 H2 HT 0.417000 1.00800 0 + 75594 TIP3 17110 TIP3 OH2 OT -0.834000 15.9994 0 + 75595 TIP3 17110 TIP3 H1 HT 0.417000 1.00800 0 + 75596 TIP3 17110 TIP3 H2 HT 0.417000 1.00800 0 + 75597 TIP3 17111 TIP3 OH2 OT -0.834000 15.9994 0 + 75598 TIP3 17111 TIP3 H1 HT 0.417000 1.00800 0 + 75599 TIP3 17111 TIP3 H2 HT 0.417000 1.00800 0 + 75600 TIP3 17112 TIP3 OH2 OT -0.834000 15.9994 0 + 75601 TIP3 17112 TIP3 H1 HT 0.417000 1.00800 0 + 75602 TIP3 17112 TIP3 H2 HT 0.417000 1.00800 0 + 75603 TIP3 17113 TIP3 OH2 OT -0.834000 15.9994 0 + 75604 TIP3 17113 TIP3 H1 HT 0.417000 1.00800 0 + 75605 TIP3 17113 TIP3 H2 HT 0.417000 1.00800 0 + 75606 TIP3 17114 TIP3 OH2 OT -0.834000 15.9994 0 + 75607 TIP3 17114 TIP3 H1 HT 0.417000 1.00800 0 + 75608 TIP3 17114 TIP3 H2 HT 0.417000 1.00800 0 + 75609 TIP3 17115 TIP3 OH2 OT -0.834000 15.9994 0 + 75610 TIP3 17115 TIP3 H1 HT 0.417000 1.00800 0 + 75611 TIP3 17115 TIP3 H2 HT 0.417000 1.00800 0 + 75612 TIP3 17116 TIP3 OH2 OT -0.834000 15.9994 0 + 75613 TIP3 17116 TIP3 H1 HT 0.417000 1.00800 0 + 75614 TIP3 17116 TIP3 H2 HT 0.417000 1.00800 0 + 75615 TIP3 17117 TIP3 OH2 OT -0.834000 15.9994 0 + 75616 TIP3 17117 TIP3 H1 HT 0.417000 1.00800 0 + 75617 TIP3 17117 TIP3 H2 HT 0.417000 1.00800 0 + 75618 TIP3 17118 TIP3 OH2 OT -0.834000 15.9994 0 + 75619 TIP3 17118 TIP3 H1 HT 0.417000 1.00800 0 + 75620 TIP3 17118 TIP3 H2 HT 0.417000 1.00800 0 + 75621 TIP3 17119 TIP3 OH2 OT -0.834000 15.9994 0 + 75622 TIP3 17119 TIP3 H1 HT 0.417000 1.00800 0 + 75623 TIP3 17119 TIP3 H2 HT 0.417000 1.00800 0 + 75624 TIP3 17120 TIP3 OH2 OT -0.834000 15.9994 0 + 75625 TIP3 17120 TIP3 H1 HT 0.417000 1.00800 0 + 75626 TIP3 17120 TIP3 H2 HT 0.417000 1.00800 0 + 75627 TIP3 17121 TIP3 OH2 OT -0.834000 15.9994 0 + 75628 TIP3 17121 TIP3 H1 HT 0.417000 1.00800 0 + 75629 TIP3 17121 TIP3 H2 HT 0.417000 1.00800 0 + 75630 TIP3 17122 TIP3 OH2 OT -0.834000 15.9994 0 + 75631 TIP3 17122 TIP3 H1 HT 0.417000 1.00800 0 + 75632 TIP3 17122 TIP3 H2 HT 0.417000 1.00800 0 + 75633 TIP3 17123 TIP3 OH2 OT -0.834000 15.9994 0 + 75634 TIP3 17123 TIP3 H1 HT 0.417000 1.00800 0 + 75635 TIP3 17123 TIP3 H2 HT 0.417000 1.00800 0 + 75636 TIP3 17124 TIP3 OH2 OT -0.834000 15.9994 0 + 75637 TIP3 17124 TIP3 H1 HT 0.417000 1.00800 0 + 75638 TIP3 17124 TIP3 H2 HT 0.417000 1.00800 0 + 75639 TIP3 17125 TIP3 OH2 OT -0.834000 15.9994 0 + 75640 TIP3 17125 TIP3 H1 HT 0.417000 1.00800 0 + 75641 TIP3 17125 TIP3 H2 HT 0.417000 1.00800 0 + 75642 TIP3 17126 TIP3 OH2 OT -0.834000 15.9994 0 + 75643 TIP3 17126 TIP3 H1 HT 0.417000 1.00800 0 + 75644 TIP3 17126 TIP3 H2 HT 0.417000 1.00800 0 + 75645 TIP3 17127 TIP3 OH2 OT -0.834000 15.9994 0 + 75646 TIP3 17127 TIP3 H1 HT 0.417000 1.00800 0 + 75647 TIP3 17127 TIP3 H2 HT 0.417000 1.00800 0 + 75648 TIP3 17128 TIP3 OH2 OT -0.834000 15.9994 0 + 75649 TIP3 17128 TIP3 H1 HT 0.417000 1.00800 0 + 75650 TIP3 17128 TIP3 H2 HT 0.417000 1.00800 0 + 75651 TIP3 17129 TIP3 OH2 OT -0.834000 15.9994 0 + 75652 TIP3 17129 TIP3 H1 HT 0.417000 1.00800 0 + 75653 TIP3 17129 TIP3 H2 HT 0.417000 1.00800 0 + 75654 TIP3 17130 TIP3 OH2 OT -0.834000 15.9994 0 + 75655 TIP3 17130 TIP3 H1 HT 0.417000 1.00800 0 + 75656 TIP3 17130 TIP3 H2 HT 0.417000 1.00800 0 + 75657 TIP3 17131 TIP3 OH2 OT -0.834000 15.9994 0 + 75658 TIP3 17131 TIP3 H1 HT 0.417000 1.00800 0 + 75659 TIP3 17131 TIP3 H2 HT 0.417000 1.00800 0 + 75660 TIP3 17132 TIP3 OH2 OT -0.834000 15.9994 0 + 75661 TIP3 17132 TIP3 H1 HT 0.417000 1.00800 0 + 75662 TIP3 17132 TIP3 H2 HT 0.417000 1.00800 0 + 75663 TIP3 17133 TIP3 OH2 OT -0.834000 15.9994 0 + 75664 TIP3 17133 TIP3 H1 HT 0.417000 1.00800 0 + 75665 TIP3 17133 TIP3 H2 HT 0.417000 1.00800 0 + 75666 TIP3 17134 TIP3 OH2 OT -0.834000 15.9994 0 + 75667 TIP3 17134 TIP3 H1 HT 0.417000 1.00800 0 + 75668 TIP3 17134 TIP3 H2 HT 0.417000 1.00800 0 + 75669 TIP3 17135 TIP3 OH2 OT -0.834000 15.9994 0 + 75670 TIP3 17135 TIP3 H1 HT 0.417000 1.00800 0 + 75671 TIP3 17135 TIP3 H2 HT 0.417000 1.00800 0 + 75672 TIP3 17136 TIP3 OH2 OT -0.834000 15.9994 0 + 75673 TIP3 17136 TIP3 H1 HT 0.417000 1.00800 0 + 75674 TIP3 17136 TIP3 H2 HT 0.417000 1.00800 0 + 75675 TIP3 17137 TIP3 OH2 OT -0.834000 15.9994 0 + 75676 TIP3 17137 TIP3 H1 HT 0.417000 1.00800 0 + 75677 TIP3 17137 TIP3 H2 HT 0.417000 1.00800 0 + 75678 TIP3 17138 TIP3 OH2 OT -0.834000 15.9994 0 + 75679 TIP3 17138 TIP3 H1 HT 0.417000 1.00800 0 + 75680 TIP3 17138 TIP3 H2 HT 0.417000 1.00800 0 + 75681 TIP3 17139 TIP3 OH2 OT -0.834000 15.9994 0 + 75682 TIP3 17139 TIP3 H1 HT 0.417000 1.00800 0 + 75683 TIP3 17139 TIP3 H2 HT 0.417000 1.00800 0 + 75684 TIP3 17140 TIP3 OH2 OT -0.834000 15.9994 0 + 75685 TIP3 17140 TIP3 H1 HT 0.417000 1.00800 0 + 75686 TIP3 17140 TIP3 H2 HT 0.417000 1.00800 0 + 75687 TIP3 17141 TIP3 OH2 OT -0.834000 15.9994 0 + 75688 TIP3 17141 TIP3 H1 HT 0.417000 1.00800 0 + 75689 TIP3 17141 TIP3 H2 HT 0.417000 1.00800 0 + 75690 TIP3 17142 TIP3 OH2 OT -0.834000 15.9994 0 + 75691 TIP3 17142 TIP3 H1 HT 0.417000 1.00800 0 + 75692 TIP3 17142 TIP3 H2 HT 0.417000 1.00800 0 + 75693 TIP3 17143 TIP3 OH2 OT -0.834000 15.9994 0 + 75694 TIP3 17143 TIP3 H1 HT 0.417000 1.00800 0 + 75695 TIP3 17143 TIP3 H2 HT 0.417000 1.00800 0 + 75696 TIP3 17144 TIP3 OH2 OT -0.834000 15.9994 0 + 75697 TIP3 17144 TIP3 H1 HT 0.417000 1.00800 0 + 75698 TIP3 17144 TIP3 H2 HT 0.417000 1.00800 0 + 75699 TIP3 17145 TIP3 OH2 OT -0.834000 15.9994 0 + 75700 TIP3 17145 TIP3 H1 HT 0.417000 1.00800 0 + 75701 TIP3 17145 TIP3 H2 HT 0.417000 1.00800 0 + 75702 TIP3 17146 TIP3 OH2 OT -0.834000 15.9994 0 + 75703 TIP3 17146 TIP3 H1 HT 0.417000 1.00800 0 + 75704 TIP3 17146 TIP3 H2 HT 0.417000 1.00800 0 + 75705 TIP3 17147 TIP3 OH2 OT -0.834000 15.9994 0 + 75706 TIP3 17147 TIP3 H1 HT 0.417000 1.00800 0 + 75707 TIP3 17147 TIP3 H2 HT 0.417000 1.00800 0 + 75708 TIP3 17148 TIP3 OH2 OT -0.834000 15.9994 0 + 75709 TIP3 17148 TIP3 H1 HT 0.417000 1.00800 0 + 75710 TIP3 17148 TIP3 H2 HT 0.417000 1.00800 0 + 75711 TIP3 17149 TIP3 OH2 OT -0.834000 15.9994 0 + 75712 TIP3 17149 TIP3 H1 HT 0.417000 1.00800 0 + 75713 TIP3 17149 TIP3 H2 HT 0.417000 1.00800 0 + 75714 TIP3 17150 TIP3 OH2 OT -0.834000 15.9994 0 + 75715 TIP3 17150 TIP3 H1 HT 0.417000 1.00800 0 + 75716 TIP3 17150 TIP3 H2 HT 0.417000 1.00800 0 + 75717 TIP3 17151 TIP3 OH2 OT -0.834000 15.9994 0 + 75718 TIP3 17151 TIP3 H1 HT 0.417000 1.00800 0 + 75719 TIP3 17151 TIP3 H2 HT 0.417000 1.00800 0 + 75720 TIP3 17152 TIP3 OH2 OT -0.834000 15.9994 0 + 75721 TIP3 17152 TIP3 H1 HT 0.417000 1.00800 0 + 75722 TIP3 17152 TIP3 H2 HT 0.417000 1.00800 0 + 75723 TIP3 17153 TIP3 OH2 OT -0.834000 15.9994 0 + 75724 TIP3 17153 TIP3 H1 HT 0.417000 1.00800 0 + 75725 TIP3 17153 TIP3 H2 HT 0.417000 1.00800 0 + 75726 TIP3 17154 TIP3 OH2 OT -0.834000 15.9994 0 + 75727 TIP3 17154 TIP3 H1 HT 0.417000 1.00800 0 + 75728 TIP3 17154 TIP3 H2 HT 0.417000 1.00800 0 + 75729 TIP3 17155 TIP3 OH2 OT -0.834000 15.9994 0 + 75730 TIP3 17155 TIP3 H1 HT 0.417000 1.00800 0 + 75731 TIP3 17155 TIP3 H2 HT 0.417000 1.00800 0 + 75732 TIP3 17156 TIP3 OH2 OT -0.834000 15.9994 0 + 75733 TIP3 17156 TIP3 H1 HT 0.417000 1.00800 0 + 75734 TIP3 17156 TIP3 H2 HT 0.417000 1.00800 0 + 75735 TIP3 17157 TIP3 OH2 OT -0.834000 15.9994 0 + 75736 TIP3 17157 TIP3 H1 HT 0.417000 1.00800 0 + 75737 TIP3 17157 TIP3 H2 HT 0.417000 1.00800 0 + 75738 TIP3 17158 TIP3 OH2 OT -0.834000 15.9994 0 + 75739 TIP3 17158 TIP3 H1 HT 0.417000 1.00800 0 + 75740 TIP3 17158 TIP3 H2 HT 0.417000 1.00800 0 + 75741 TIP3 17159 TIP3 OH2 OT -0.834000 15.9994 0 + 75742 TIP3 17159 TIP3 H1 HT 0.417000 1.00800 0 + 75743 TIP3 17159 TIP3 H2 HT 0.417000 1.00800 0 + 75744 TIP3 17160 TIP3 OH2 OT -0.834000 15.9994 0 + 75745 TIP3 17160 TIP3 H1 HT 0.417000 1.00800 0 + 75746 TIP3 17160 TIP3 H2 HT 0.417000 1.00800 0 + 75747 TIP3 17161 TIP3 OH2 OT -0.834000 15.9994 0 + 75748 TIP3 17161 TIP3 H1 HT 0.417000 1.00800 0 + 75749 TIP3 17161 TIP3 H2 HT 0.417000 1.00800 0 + 75750 TIP3 17162 TIP3 OH2 OT -0.834000 15.9994 0 + 75751 TIP3 17162 TIP3 H1 HT 0.417000 1.00800 0 + 75752 TIP3 17162 TIP3 H2 HT 0.417000 1.00800 0 + 75753 TIP3 17163 TIP3 OH2 OT -0.834000 15.9994 0 + 75754 TIP3 17163 TIP3 H1 HT 0.417000 1.00800 0 + 75755 TIP3 17163 TIP3 H2 HT 0.417000 1.00800 0 + 75756 TIP3 17164 TIP3 OH2 OT -0.834000 15.9994 0 + 75757 TIP3 17164 TIP3 H1 HT 0.417000 1.00800 0 + 75758 TIP3 17164 TIP3 H2 HT 0.417000 1.00800 0 + 75759 TIP3 17165 TIP3 OH2 OT -0.834000 15.9994 0 + 75760 TIP3 17165 TIP3 H1 HT 0.417000 1.00800 0 + 75761 TIP3 17165 TIP3 H2 HT 0.417000 1.00800 0 + 75762 TIP3 17166 TIP3 OH2 OT -0.834000 15.9994 0 + 75763 TIP3 17166 TIP3 H1 HT 0.417000 1.00800 0 + 75764 TIP3 17166 TIP3 H2 HT 0.417000 1.00800 0 + 75765 TIP3 17167 TIP3 OH2 OT -0.834000 15.9994 0 + 75766 TIP3 17167 TIP3 H1 HT 0.417000 1.00800 0 + 75767 TIP3 17167 TIP3 H2 HT 0.417000 1.00800 0 + 75768 TIP3 17168 TIP3 OH2 OT -0.834000 15.9994 0 + 75769 TIP3 17168 TIP3 H1 HT 0.417000 1.00800 0 + 75770 TIP3 17168 TIP3 H2 HT 0.417000 1.00800 0 + 75771 TIP3 17169 TIP3 OH2 OT -0.834000 15.9994 0 + 75772 TIP3 17169 TIP3 H1 HT 0.417000 1.00800 0 + 75773 TIP3 17169 TIP3 H2 HT 0.417000 1.00800 0 + 75774 TIP3 17170 TIP3 OH2 OT -0.834000 15.9994 0 + 75775 TIP3 17170 TIP3 H1 HT 0.417000 1.00800 0 + 75776 TIP3 17170 TIP3 H2 HT 0.417000 1.00800 0 + 75777 TIP3 17171 TIP3 OH2 OT -0.834000 15.9994 0 + 75778 TIP3 17171 TIP3 H1 HT 0.417000 1.00800 0 + 75779 TIP3 17171 TIP3 H2 HT 0.417000 1.00800 0 + 75780 TIP3 17172 TIP3 OH2 OT -0.834000 15.9994 0 + 75781 TIP3 17172 TIP3 H1 HT 0.417000 1.00800 0 + 75782 TIP3 17172 TIP3 H2 HT 0.417000 1.00800 0 + 75783 TIP3 17173 TIP3 OH2 OT -0.834000 15.9994 0 + 75784 TIP3 17173 TIP3 H1 HT 0.417000 1.00800 0 + 75785 TIP3 17173 TIP3 H2 HT 0.417000 1.00800 0 + 75786 TIP3 17174 TIP3 OH2 OT -0.834000 15.9994 0 + 75787 TIP3 17174 TIP3 H1 HT 0.417000 1.00800 0 + 75788 TIP3 17174 TIP3 H2 HT 0.417000 1.00800 0 + 75789 TIP3 17175 TIP3 OH2 OT -0.834000 15.9994 0 + 75790 TIP3 17175 TIP3 H1 HT 0.417000 1.00800 0 + 75791 TIP3 17175 TIP3 H2 HT 0.417000 1.00800 0 + 75792 TIP3 17176 TIP3 OH2 OT -0.834000 15.9994 0 + 75793 TIP3 17176 TIP3 H1 HT 0.417000 1.00800 0 + 75794 TIP3 17176 TIP3 H2 HT 0.417000 1.00800 0 + 75795 TIP3 17177 TIP3 OH2 OT -0.834000 15.9994 0 + 75796 TIP3 17177 TIP3 H1 HT 0.417000 1.00800 0 + 75797 TIP3 17177 TIP3 H2 HT 0.417000 1.00800 0 + 75798 TIP3 17178 TIP3 OH2 OT -0.834000 15.9994 0 + 75799 TIP3 17178 TIP3 H1 HT 0.417000 1.00800 0 + 75800 TIP3 17178 TIP3 H2 HT 0.417000 1.00800 0 + 75801 TIP3 17179 TIP3 OH2 OT -0.834000 15.9994 0 + 75802 TIP3 17179 TIP3 H1 HT 0.417000 1.00800 0 + 75803 TIP3 17179 TIP3 H2 HT 0.417000 1.00800 0 + 75804 TIP3 17180 TIP3 OH2 OT -0.834000 15.9994 0 + 75805 TIP3 17180 TIP3 H1 HT 0.417000 1.00800 0 + 75806 TIP3 17180 TIP3 H2 HT 0.417000 1.00800 0 + 75807 TIP3 17181 TIP3 OH2 OT -0.834000 15.9994 0 + 75808 TIP3 17181 TIP3 H1 HT 0.417000 1.00800 0 + 75809 TIP3 17181 TIP3 H2 HT 0.417000 1.00800 0 + 75810 TIP3 17182 TIP3 OH2 OT -0.834000 15.9994 0 + 75811 TIP3 17182 TIP3 H1 HT 0.417000 1.00800 0 + 75812 TIP3 17182 TIP3 H2 HT 0.417000 1.00800 0 + 75813 TIP3 17183 TIP3 OH2 OT -0.834000 15.9994 0 + 75814 TIP3 17183 TIP3 H1 HT 0.417000 1.00800 0 + 75815 TIP3 17183 TIP3 H2 HT 0.417000 1.00800 0 + 75816 TIP3 17184 TIP3 OH2 OT -0.834000 15.9994 0 + 75817 TIP3 17184 TIP3 H1 HT 0.417000 1.00800 0 + 75818 TIP3 17184 TIP3 H2 HT 0.417000 1.00800 0 + 75819 TIP3 17185 TIP3 OH2 OT -0.834000 15.9994 0 + 75820 TIP3 17185 TIP3 H1 HT 0.417000 1.00800 0 + 75821 TIP3 17185 TIP3 H2 HT 0.417000 1.00800 0 + 75822 TIP3 17186 TIP3 OH2 OT -0.834000 15.9994 0 + 75823 TIP3 17186 TIP3 H1 HT 0.417000 1.00800 0 + 75824 TIP3 17186 TIP3 H2 HT 0.417000 1.00800 0 + 75825 TIP3 17187 TIP3 OH2 OT -0.834000 15.9994 0 + 75826 TIP3 17187 TIP3 H1 HT 0.417000 1.00800 0 + 75827 TIP3 17187 TIP3 H2 HT 0.417000 1.00800 0 + 75828 TIP3 17188 TIP3 OH2 OT -0.834000 15.9994 0 + 75829 TIP3 17188 TIP3 H1 HT 0.417000 1.00800 0 + 75830 TIP3 17188 TIP3 H2 HT 0.417000 1.00800 0 + 75831 TIP3 17189 TIP3 OH2 OT -0.834000 15.9994 0 + 75832 TIP3 17189 TIP3 H1 HT 0.417000 1.00800 0 + 75833 TIP3 17189 TIP3 H2 HT 0.417000 1.00800 0 + 75834 TIP3 17190 TIP3 OH2 OT -0.834000 15.9994 0 + 75835 TIP3 17190 TIP3 H1 HT 0.417000 1.00800 0 + 75836 TIP3 17190 TIP3 H2 HT 0.417000 1.00800 0 + 75837 TIP3 17191 TIP3 OH2 OT -0.834000 15.9994 0 + 75838 TIP3 17191 TIP3 H1 HT 0.417000 1.00800 0 + 75839 TIP3 17191 TIP3 H2 HT 0.417000 1.00800 0 + 75840 TIP3 17192 TIP3 OH2 OT -0.834000 15.9994 0 + 75841 TIP3 17192 TIP3 H1 HT 0.417000 1.00800 0 + 75842 TIP3 17192 TIP3 H2 HT 0.417000 1.00800 0 + 75843 TIP3 17193 TIP3 OH2 OT -0.834000 15.9994 0 + 75844 TIP3 17193 TIP3 H1 HT 0.417000 1.00800 0 + 75845 TIP3 17193 TIP3 H2 HT 0.417000 1.00800 0 + 75846 TIP3 17194 TIP3 OH2 OT -0.834000 15.9994 0 + 75847 TIP3 17194 TIP3 H1 HT 0.417000 1.00800 0 + 75848 TIP3 17194 TIP3 H2 HT 0.417000 1.00800 0 + 75849 TIP3 17195 TIP3 OH2 OT -0.834000 15.9994 0 + 75850 TIP3 17195 TIP3 H1 HT 0.417000 1.00800 0 + 75851 TIP3 17195 TIP3 H2 HT 0.417000 1.00800 0 + 75852 TIP3 17196 TIP3 OH2 OT -0.834000 15.9994 0 + 75853 TIP3 17196 TIP3 H1 HT 0.417000 1.00800 0 + 75854 TIP3 17196 TIP3 H2 HT 0.417000 1.00800 0 + 75855 TIP3 17197 TIP3 OH2 OT -0.834000 15.9994 0 + 75856 TIP3 17197 TIP3 H1 HT 0.417000 1.00800 0 + 75857 TIP3 17197 TIP3 H2 HT 0.417000 1.00800 0 + 75858 TIP3 17198 TIP3 OH2 OT -0.834000 15.9994 0 + 75859 TIP3 17198 TIP3 H1 HT 0.417000 1.00800 0 + 75860 TIP3 17198 TIP3 H2 HT 0.417000 1.00800 0 + 75861 TIP3 17199 TIP3 OH2 OT -0.834000 15.9994 0 + 75862 TIP3 17199 TIP3 H1 HT 0.417000 1.00800 0 + 75863 TIP3 17199 TIP3 H2 HT 0.417000 1.00800 0 + 75864 TIP3 17200 TIP3 OH2 OT -0.834000 15.9994 0 + 75865 TIP3 17200 TIP3 H1 HT 0.417000 1.00800 0 + 75866 TIP3 17200 TIP3 H2 HT 0.417000 1.00800 0 + 75867 TIP3 17201 TIP3 OH2 OT -0.834000 15.9994 0 + 75868 TIP3 17201 TIP3 H1 HT 0.417000 1.00800 0 + 75869 TIP3 17201 TIP3 H2 HT 0.417000 1.00800 0 + 75870 TIP3 17202 TIP3 OH2 OT -0.834000 15.9994 0 + 75871 TIP3 17202 TIP3 H1 HT 0.417000 1.00800 0 + 75872 TIP3 17202 TIP3 H2 HT 0.417000 1.00800 0 + 75873 TIP3 17203 TIP3 OH2 OT -0.834000 15.9994 0 + 75874 TIP3 17203 TIP3 H1 HT 0.417000 1.00800 0 + 75875 TIP3 17203 TIP3 H2 HT 0.417000 1.00800 0 + 75876 TIP3 17204 TIP3 OH2 OT -0.834000 15.9994 0 + 75877 TIP3 17204 TIP3 H1 HT 0.417000 1.00800 0 + 75878 TIP3 17204 TIP3 H2 HT 0.417000 1.00800 0 + 75879 TIP3 17205 TIP3 OH2 OT -0.834000 15.9994 0 + 75880 TIP3 17205 TIP3 H1 HT 0.417000 1.00800 0 + 75881 TIP3 17205 TIP3 H2 HT 0.417000 1.00800 0 + 75882 TIP3 17206 TIP3 OH2 OT -0.834000 15.9994 0 + 75883 TIP3 17206 TIP3 H1 HT 0.417000 1.00800 0 + 75884 TIP3 17206 TIP3 H2 HT 0.417000 1.00800 0 + 75885 TIP3 17207 TIP3 OH2 OT -0.834000 15.9994 0 + 75886 TIP3 17207 TIP3 H1 HT 0.417000 1.00800 0 + 75887 TIP3 17207 TIP3 H2 HT 0.417000 1.00800 0 + 75888 TIP3 17208 TIP3 OH2 OT -0.834000 15.9994 0 + 75889 TIP3 17208 TIP3 H1 HT 0.417000 1.00800 0 + 75890 TIP3 17208 TIP3 H2 HT 0.417000 1.00800 0 + 75891 TIP3 17209 TIP3 OH2 OT -0.834000 15.9994 0 + 75892 TIP3 17209 TIP3 H1 HT 0.417000 1.00800 0 + 75893 TIP3 17209 TIP3 H2 HT 0.417000 1.00800 0 + 75894 TIP3 17210 TIP3 OH2 OT -0.834000 15.9994 0 + 75895 TIP3 17210 TIP3 H1 HT 0.417000 1.00800 0 + 75896 TIP3 17210 TIP3 H2 HT 0.417000 1.00800 0 + 75897 TIP3 17211 TIP3 OH2 OT -0.834000 15.9994 0 + 75898 TIP3 17211 TIP3 H1 HT 0.417000 1.00800 0 + 75899 TIP3 17211 TIP3 H2 HT 0.417000 1.00800 0 + 75900 TIP3 17212 TIP3 OH2 OT -0.834000 15.9994 0 + 75901 TIP3 17212 TIP3 H1 HT 0.417000 1.00800 0 + 75902 TIP3 17212 TIP3 H2 HT 0.417000 1.00800 0 + 75903 TIP3 17213 TIP3 OH2 OT -0.834000 15.9994 0 + 75904 TIP3 17213 TIP3 H1 HT 0.417000 1.00800 0 + 75905 TIP3 17213 TIP3 H2 HT 0.417000 1.00800 0 + 75906 TIP3 17214 TIP3 OH2 OT -0.834000 15.9994 0 + 75907 TIP3 17214 TIP3 H1 HT 0.417000 1.00800 0 + 75908 TIP3 17214 TIP3 H2 HT 0.417000 1.00800 0 + 75909 TIP3 17215 TIP3 OH2 OT -0.834000 15.9994 0 + 75910 TIP3 17215 TIP3 H1 HT 0.417000 1.00800 0 + 75911 TIP3 17215 TIP3 H2 HT 0.417000 1.00800 0 + 75912 TIP3 17216 TIP3 OH2 OT -0.834000 15.9994 0 + 75913 TIP3 17216 TIP3 H1 HT 0.417000 1.00800 0 + 75914 TIP3 17216 TIP3 H2 HT 0.417000 1.00800 0 + 75915 TIP3 17217 TIP3 OH2 OT -0.834000 15.9994 0 + 75916 TIP3 17217 TIP3 H1 HT 0.417000 1.00800 0 + 75917 TIP3 17217 TIP3 H2 HT 0.417000 1.00800 0 + 75918 TIP3 17218 TIP3 OH2 OT -0.834000 15.9994 0 + 75919 TIP3 17218 TIP3 H1 HT 0.417000 1.00800 0 + 75920 TIP3 17218 TIP3 H2 HT 0.417000 1.00800 0 + 75921 TIP3 17219 TIP3 OH2 OT -0.834000 15.9994 0 + 75922 TIP3 17219 TIP3 H1 HT 0.417000 1.00800 0 + 75923 TIP3 17219 TIP3 H2 HT 0.417000 1.00800 0 + 75924 TIP3 17220 TIP3 OH2 OT -0.834000 15.9994 0 + 75925 TIP3 17220 TIP3 H1 HT 0.417000 1.00800 0 + 75926 TIP3 17220 TIP3 H2 HT 0.417000 1.00800 0 + 75927 TIP3 17221 TIP3 OH2 OT -0.834000 15.9994 0 + 75928 TIP3 17221 TIP3 H1 HT 0.417000 1.00800 0 + 75929 TIP3 17221 TIP3 H2 HT 0.417000 1.00800 0 + 75930 TIP3 17222 TIP3 OH2 OT -0.834000 15.9994 0 + 75931 TIP3 17222 TIP3 H1 HT 0.417000 1.00800 0 + 75932 TIP3 17222 TIP3 H2 HT 0.417000 1.00800 0 + 75933 TIP3 17223 TIP3 OH2 OT -0.834000 15.9994 0 + 75934 TIP3 17223 TIP3 H1 HT 0.417000 1.00800 0 + 75935 TIP3 17223 TIP3 H2 HT 0.417000 1.00800 0 + 75936 TIP3 17224 TIP3 OH2 OT -0.834000 15.9994 0 + 75937 TIP3 17224 TIP3 H1 HT 0.417000 1.00800 0 + 75938 TIP3 17224 TIP3 H2 HT 0.417000 1.00800 0 + 75939 TIP3 17225 TIP3 OH2 OT -0.834000 15.9994 0 + 75940 TIP3 17225 TIP3 H1 HT 0.417000 1.00800 0 + 75941 TIP3 17225 TIP3 H2 HT 0.417000 1.00800 0 + 75942 TIP3 17226 TIP3 OH2 OT -0.834000 15.9994 0 + 75943 TIP3 17226 TIP3 H1 HT 0.417000 1.00800 0 + 75944 TIP3 17226 TIP3 H2 HT 0.417000 1.00800 0 + 75945 TIP3 17227 TIP3 OH2 OT -0.834000 15.9994 0 + 75946 TIP3 17227 TIP3 H1 HT 0.417000 1.00800 0 + 75947 TIP3 17227 TIP3 H2 HT 0.417000 1.00800 0 + 75948 TIP3 17228 TIP3 OH2 OT -0.834000 15.9994 0 + 75949 TIP3 17228 TIP3 H1 HT 0.417000 1.00800 0 + 75950 TIP3 17228 TIP3 H2 HT 0.417000 1.00800 0 + 75951 TIP3 17229 TIP3 OH2 OT -0.834000 15.9994 0 + 75952 TIP3 17229 TIP3 H1 HT 0.417000 1.00800 0 + 75953 TIP3 17229 TIP3 H2 HT 0.417000 1.00800 0 + 75954 TIP3 17230 TIP3 OH2 OT -0.834000 15.9994 0 + 75955 TIP3 17230 TIP3 H1 HT 0.417000 1.00800 0 + 75956 TIP3 17230 TIP3 H2 HT 0.417000 1.00800 0 + 75957 TIP3 17231 TIP3 OH2 OT -0.834000 15.9994 0 + 75958 TIP3 17231 TIP3 H1 HT 0.417000 1.00800 0 + 75959 TIP3 17231 TIP3 H2 HT 0.417000 1.00800 0 + 75960 TIP3 17232 TIP3 OH2 OT -0.834000 15.9994 0 + 75961 TIP3 17232 TIP3 H1 HT 0.417000 1.00800 0 + 75962 TIP3 17232 TIP3 H2 HT 0.417000 1.00800 0 + 75963 TIP3 17233 TIP3 OH2 OT -0.834000 15.9994 0 + 75964 TIP3 17233 TIP3 H1 HT 0.417000 1.00800 0 + 75965 TIP3 17233 TIP3 H2 HT 0.417000 1.00800 0 + 75966 TIP3 17234 TIP3 OH2 OT -0.834000 15.9994 0 + 75967 TIP3 17234 TIP3 H1 HT 0.417000 1.00800 0 + 75968 TIP3 17234 TIP3 H2 HT 0.417000 1.00800 0 + 75969 TIP3 17235 TIP3 OH2 OT -0.834000 15.9994 0 + 75970 TIP3 17235 TIP3 H1 HT 0.417000 1.00800 0 + 75971 TIP3 17235 TIP3 H2 HT 0.417000 1.00800 0 + 75972 TIP3 17236 TIP3 OH2 OT -0.834000 15.9994 0 + 75973 TIP3 17236 TIP3 H1 HT 0.417000 1.00800 0 + 75974 TIP3 17236 TIP3 H2 HT 0.417000 1.00800 0 + 75975 TIP3 17237 TIP3 OH2 OT -0.834000 15.9994 0 + 75976 TIP3 17237 TIP3 H1 HT 0.417000 1.00800 0 + 75977 TIP3 17237 TIP3 H2 HT 0.417000 1.00800 0 + 75978 TIP3 17238 TIP3 OH2 OT -0.834000 15.9994 0 + 75979 TIP3 17238 TIP3 H1 HT 0.417000 1.00800 0 + 75980 TIP3 17238 TIP3 H2 HT 0.417000 1.00800 0 + 75981 TIP3 17239 TIP3 OH2 OT -0.834000 15.9994 0 + 75982 TIP3 17239 TIP3 H1 HT 0.417000 1.00800 0 + 75983 TIP3 17239 TIP3 H2 HT 0.417000 1.00800 0 + 75984 TIP3 17240 TIP3 OH2 OT -0.834000 15.9994 0 + 75985 TIP3 17240 TIP3 H1 HT 0.417000 1.00800 0 + 75986 TIP3 17240 TIP3 H2 HT 0.417000 1.00800 0 + 75987 TIP3 17241 TIP3 OH2 OT -0.834000 15.9994 0 + 75988 TIP3 17241 TIP3 H1 HT 0.417000 1.00800 0 + 75989 TIP3 17241 TIP3 H2 HT 0.417000 1.00800 0 + 75990 TIP3 17242 TIP3 OH2 OT -0.834000 15.9994 0 + 75991 TIP3 17242 TIP3 H1 HT 0.417000 1.00800 0 + 75992 TIP3 17242 TIP3 H2 HT 0.417000 1.00800 0 + 75993 TIP3 17243 TIP3 OH2 OT -0.834000 15.9994 0 + 75994 TIP3 17243 TIP3 H1 HT 0.417000 1.00800 0 + 75995 TIP3 17243 TIP3 H2 HT 0.417000 1.00800 0 + 75996 TIP3 17244 TIP3 OH2 OT -0.834000 15.9994 0 + 75997 TIP3 17244 TIP3 H1 HT 0.417000 1.00800 0 + 75998 TIP3 17244 TIP3 H2 HT 0.417000 1.00800 0 + 75999 TIP3 17245 TIP3 OH2 OT -0.834000 15.9994 0 + 76000 TIP3 17245 TIP3 H1 HT 0.417000 1.00800 0 + 76001 TIP3 17245 TIP3 H2 HT 0.417000 1.00800 0 + 76002 TIP3 17246 TIP3 OH2 OT -0.834000 15.9994 0 + 76003 TIP3 17246 TIP3 H1 HT 0.417000 1.00800 0 + 76004 TIP3 17246 TIP3 H2 HT 0.417000 1.00800 0 + 76005 TIP3 17247 TIP3 OH2 OT -0.834000 15.9994 0 + 76006 TIP3 17247 TIP3 H1 HT 0.417000 1.00800 0 + 76007 TIP3 17247 TIP3 H2 HT 0.417000 1.00800 0 + 76008 TIP3 17248 TIP3 OH2 OT -0.834000 15.9994 0 + 76009 TIP3 17248 TIP3 H1 HT 0.417000 1.00800 0 + 76010 TIP3 17248 TIP3 H2 HT 0.417000 1.00800 0 + 76011 TIP3 17249 TIP3 OH2 OT -0.834000 15.9994 0 + 76012 TIP3 17249 TIP3 H1 HT 0.417000 1.00800 0 + 76013 TIP3 17249 TIP3 H2 HT 0.417000 1.00800 0 + 76014 TIP3 17250 TIP3 OH2 OT -0.834000 15.9994 0 + 76015 TIP3 17250 TIP3 H1 HT 0.417000 1.00800 0 + 76016 TIP3 17250 TIP3 H2 HT 0.417000 1.00800 0 + 76017 TIP3 17251 TIP3 OH2 OT -0.834000 15.9994 0 + 76018 TIP3 17251 TIP3 H1 HT 0.417000 1.00800 0 + 76019 TIP3 17251 TIP3 H2 HT 0.417000 1.00800 0 + 76020 TIP3 17252 TIP3 OH2 OT -0.834000 15.9994 0 + 76021 TIP3 17252 TIP3 H1 HT 0.417000 1.00800 0 + 76022 TIP3 17252 TIP3 H2 HT 0.417000 1.00800 0 + 76023 TIP3 17253 TIP3 OH2 OT -0.834000 15.9994 0 + 76024 TIP3 17253 TIP3 H1 HT 0.417000 1.00800 0 + 76025 TIP3 17253 TIP3 H2 HT 0.417000 1.00800 0 + 76026 TIP3 17254 TIP3 OH2 OT -0.834000 15.9994 0 + 76027 TIP3 17254 TIP3 H1 HT 0.417000 1.00800 0 + 76028 TIP3 17254 TIP3 H2 HT 0.417000 1.00800 0 + 76029 TIP3 17255 TIP3 OH2 OT -0.834000 15.9994 0 + 76030 TIP3 17255 TIP3 H1 HT 0.417000 1.00800 0 + 76031 TIP3 17255 TIP3 H2 HT 0.417000 1.00800 0 + 76032 TIP3 17256 TIP3 OH2 OT -0.834000 15.9994 0 + 76033 TIP3 17256 TIP3 H1 HT 0.417000 1.00800 0 + 76034 TIP3 17256 TIP3 H2 HT 0.417000 1.00800 0 + 76035 TIP3 17257 TIP3 OH2 OT -0.834000 15.9994 0 + 76036 TIP3 17257 TIP3 H1 HT 0.417000 1.00800 0 + 76037 TIP3 17257 TIP3 H2 HT 0.417000 1.00800 0 + 76038 TIP3 17258 TIP3 OH2 OT -0.834000 15.9994 0 + 76039 TIP3 17258 TIP3 H1 HT 0.417000 1.00800 0 + 76040 TIP3 17258 TIP3 H2 HT 0.417000 1.00800 0 + 76041 TIP3 17259 TIP3 OH2 OT -0.834000 15.9994 0 + 76042 TIP3 17259 TIP3 H1 HT 0.417000 1.00800 0 + 76043 TIP3 17259 TIP3 H2 HT 0.417000 1.00800 0 + 76044 TIP3 17260 TIP3 OH2 OT -0.834000 15.9994 0 + 76045 TIP3 17260 TIP3 H1 HT 0.417000 1.00800 0 + 76046 TIP3 17260 TIP3 H2 HT 0.417000 1.00800 0 + 76047 TIP3 17261 TIP3 OH2 OT -0.834000 15.9994 0 + 76048 TIP3 17261 TIP3 H1 HT 0.417000 1.00800 0 + 76049 TIP3 17261 TIP3 H2 HT 0.417000 1.00800 0 + 76050 TIP3 17262 TIP3 OH2 OT -0.834000 15.9994 0 + 76051 TIP3 17262 TIP3 H1 HT 0.417000 1.00800 0 + 76052 TIP3 17262 TIP3 H2 HT 0.417000 1.00800 0 + 76053 TIP3 17263 TIP3 OH2 OT -0.834000 15.9994 0 + 76054 TIP3 17263 TIP3 H1 HT 0.417000 1.00800 0 + 76055 TIP3 17263 TIP3 H2 HT 0.417000 1.00800 0 + 76056 TIP3 17264 TIP3 OH2 OT -0.834000 15.9994 0 + 76057 TIP3 17264 TIP3 H1 HT 0.417000 1.00800 0 + 76058 TIP3 17264 TIP3 H2 HT 0.417000 1.00800 0 + 76059 TIP3 17265 TIP3 OH2 OT -0.834000 15.9994 0 + 76060 TIP3 17265 TIP3 H1 HT 0.417000 1.00800 0 + 76061 TIP3 17265 TIP3 H2 HT 0.417000 1.00800 0 + 76062 TIP3 17266 TIP3 OH2 OT -0.834000 15.9994 0 + 76063 TIP3 17266 TIP3 H1 HT 0.417000 1.00800 0 + 76064 TIP3 17266 TIP3 H2 HT 0.417000 1.00800 0 + 76065 TIP3 17267 TIP3 OH2 OT -0.834000 15.9994 0 + 76066 TIP3 17267 TIP3 H1 HT 0.417000 1.00800 0 + 76067 TIP3 17267 TIP3 H2 HT 0.417000 1.00800 0 + 76068 TIP3 17268 TIP3 OH2 OT -0.834000 15.9994 0 + 76069 TIP3 17268 TIP3 H1 HT 0.417000 1.00800 0 + 76070 TIP3 17268 TIP3 H2 HT 0.417000 1.00800 0 + 76071 TIP3 17269 TIP3 OH2 OT -0.834000 15.9994 0 + 76072 TIP3 17269 TIP3 H1 HT 0.417000 1.00800 0 + 76073 TIP3 17269 TIP3 H2 HT 0.417000 1.00800 0 + 76074 TIP3 17270 TIP3 OH2 OT -0.834000 15.9994 0 + 76075 TIP3 17270 TIP3 H1 HT 0.417000 1.00800 0 + 76076 TIP3 17270 TIP3 H2 HT 0.417000 1.00800 0 + 76077 TIP3 17271 TIP3 OH2 OT -0.834000 15.9994 0 + 76078 TIP3 17271 TIP3 H1 HT 0.417000 1.00800 0 + 76079 TIP3 17271 TIP3 H2 HT 0.417000 1.00800 0 + 76080 TIP3 17272 TIP3 OH2 OT -0.834000 15.9994 0 + 76081 TIP3 17272 TIP3 H1 HT 0.417000 1.00800 0 + 76082 TIP3 17272 TIP3 H2 HT 0.417000 1.00800 0 + 76083 TIP3 17273 TIP3 OH2 OT -0.834000 15.9994 0 + 76084 TIP3 17273 TIP3 H1 HT 0.417000 1.00800 0 + 76085 TIP3 17273 TIP3 H2 HT 0.417000 1.00800 0 + 76086 TIP3 17274 TIP3 OH2 OT -0.834000 15.9994 0 + 76087 TIP3 17274 TIP3 H1 HT 0.417000 1.00800 0 + 76088 TIP3 17274 TIP3 H2 HT 0.417000 1.00800 0 + 76089 TIP3 17275 TIP3 OH2 OT -0.834000 15.9994 0 + 76090 TIP3 17275 TIP3 H1 HT 0.417000 1.00800 0 + 76091 TIP3 17275 TIP3 H2 HT 0.417000 1.00800 0 + 76092 TIP3 17276 TIP3 OH2 OT -0.834000 15.9994 0 + 76093 TIP3 17276 TIP3 H1 HT 0.417000 1.00800 0 + 76094 TIP3 17276 TIP3 H2 HT 0.417000 1.00800 0 + 76095 TIP3 17277 TIP3 OH2 OT -0.834000 15.9994 0 + 76096 TIP3 17277 TIP3 H1 HT 0.417000 1.00800 0 + 76097 TIP3 17277 TIP3 H2 HT 0.417000 1.00800 0 + 76098 TIP3 17278 TIP3 OH2 OT -0.834000 15.9994 0 + 76099 TIP3 17278 TIP3 H1 HT 0.417000 1.00800 0 + 76100 TIP3 17278 TIP3 H2 HT 0.417000 1.00800 0 + 76101 TIP3 17279 TIP3 OH2 OT -0.834000 15.9994 0 + 76102 TIP3 17279 TIP3 H1 HT 0.417000 1.00800 0 + 76103 TIP3 17279 TIP3 H2 HT 0.417000 1.00800 0 + 76104 TIP3 17280 TIP3 OH2 OT -0.834000 15.9994 0 + 76105 TIP3 17280 TIP3 H1 HT 0.417000 1.00800 0 + 76106 TIP3 17280 TIP3 H2 HT 0.417000 1.00800 0 + 76107 TIP3 17281 TIP3 OH2 OT -0.834000 15.9994 0 + 76108 TIP3 17281 TIP3 H1 HT 0.417000 1.00800 0 + 76109 TIP3 17281 TIP3 H2 HT 0.417000 1.00800 0 + 76110 TIP3 17282 TIP3 OH2 OT -0.834000 15.9994 0 + 76111 TIP3 17282 TIP3 H1 HT 0.417000 1.00800 0 + 76112 TIP3 17282 TIP3 H2 HT 0.417000 1.00800 0 + 76113 TIP3 17283 TIP3 OH2 OT -0.834000 15.9994 0 + 76114 TIP3 17283 TIP3 H1 HT 0.417000 1.00800 0 + 76115 TIP3 17283 TIP3 H2 HT 0.417000 1.00800 0 + 76116 TIP3 17284 TIP3 OH2 OT -0.834000 15.9994 0 + 76117 TIP3 17284 TIP3 H1 HT 0.417000 1.00800 0 + 76118 TIP3 17284 TIP3 H2 HT 0.417000 1.00800 0 + 76119 TIP3 17285 TIP3 OH2 OT -0.834000 15.9994 0 + 76120 TIP3 17285 TIP3 H1 HT 0.417000 1.00800 0 + 76121 TIP3 17285 TIP3 H2 HT 0.417000 1.00800 0 + 76122 TIP3 17286 TIP3 OH2 OT -0.834000 15.9994 0 + 76123 TIP3 17286 TIP3 H1 HT 0.417000 1.00800 0 + 76124 TIP3 17286 TIP3 H2 HT 0.417000 1.00800 0 + 76125 TIP3 17287 TIP3 OH2 OT -0.834000 15.9994 0 + 76126 TIP3 17287 TIP3 H1 HT 0.417000 1.00800 0 + 76127 TIP3 17287 TIP3 H2 HT 0.417000 1.00800 0 + 76128 TIP3 17288 TIP3 OH2 OT -0.834000 15.9994 0 + 76129 TIP3 17288 TIP3 H1 HT 0.417000 1.00800 0 + 76130 TIP3 17288 TIP3 H2 HT 0.417000 1.00800 0 + 76131 TIP3 17289 TIP3 OH2 OT -0.834000 15.9994 0 + 76132 TIP3 17289 TIP3 H1 HT 0.417000 1.00800 0 + 76133 TIP3 17289 TIP3 H2 HT 0.417000 1.00800 0 + 76134 TIP3 17290 TIP3 OH2 OT -0.834000 15.9994 0 + 76135 TIP3 17290 TIP3 H1 HT 0.417000 1.00800 0 + 76136 TIP3 17290 TIP3 H2 HT 0.417000 1.00800 0 + 76137 TIP3 17291 TIP3 OH2 OT -0.834000 15.9994 0 + 76138 TIP3 17291 TIP3 H1 HT 0.417000 1.00800 0 + 76139 TIP3 17291 TIP3 H2 HT 0.417000 1.00800 0 + 76140 TIP3 17292 TIP3 OH2 OT -0.834000 15.9994 0 + 76141 TIP3 17292 TIP3 H1 HT 0.417000 1.00800 0 + 76142 TIP3 17292 TIP3 H2 HT 0.417000 1.00800 0 + 76143 TIP3 17293 TIP3 OH2 OT -0.834000 15.9994 0 + 76144 TIP3 17293 TIP3 H1 HT 0.417000 1.00800 0 + 76145 TIP3 17293 TIP3 H2 HT 0.417000 1.00800 0 + 76146 TIP3 17294 TIP3 OH2 OT -0.834000 15.9994 0 + 76147 TIP3 17294 TIP3 H1 HT 0.417000 1.00800 0 + 76148 TIP3 17294 TIP3 H2 HT 0.417000 1.00800 0 + 76149 TIP3 17295 TIP3 OH2 OT -0.834000 15.9994 0 + 76150 TIP3 17295 TIP3 H1 HT 0.417000 1.00800 0 + 76151 TIP3 17295 TIP3 H2 HT 0.417000 1.00800 0 + 76152 TIP3 17296 TIP3 OH2 OT -0.834000 15.9994 0 + 76153 TIP3 17296 TIP3 H1 HT 0.417000 1.00800 0 + 76154 TIP3 17296 TIP3 H2 HT 0.417000 1.00800 0 + 76155 TIP3 17297 TIP3 OH2 OT -0.834000 15.9994 0 + 76156 TIP3 17297 TIP3 H1 HT 0.417000 1.00800 0 + 76157 TIP3 17297 TIP3 H2 HT 0.417000 1.00800 0 + 76158 TIP3 17298 TIP3 OH2 OT -0.834000 15.9994 0 + 76159 TIP3 17298 TIP3 H1 HT 0.417000 1.00800 0 + 76160 TIP3 17298 TIP3 H2 HT 0.417000 1.00800 0 + 76161 TIP3 17299 TIP3 OH2 OT -0.834000 15.9994 0 + 76162 TIP3 17299 TIP3 H1 HT 0.417000 1.00800 0 + 76163 TIP3 17299 TIP3 H2 HT 0.417000 1.00800 0 + 76164 TIP3 17300 TIP3 OH2 OT -0.834000 15.9994 0 + 76165 TIP3 17300 TIP3 H1 HT 0.417000 1.00800 0 + 76166 TIP3 17300 TIP3 H2 HT 0.417000 1.00800 0 + 76167 TIP3 17301 TIP3 OH2 OT -0.834000 15.9994 0 + 76168 TIP3 17301 TIP3 H1 HT 0.417000 1.00800 0 + 76169 TIP3 17301 TIP3 H2 HT 0.417000 1.00800 0 + 76170 TIP3 17302 TIP3 OH2 OT -0.834000 15.9994 0 + 76171 TIP3 17302 TIP3 H1 HT 0.417000 1.00800 0 + 76172 TIP3 17302 TIP3 H2 HT 0.417000 1.00800 0 + 76173 TIP3 17303 TIP3 OH2 OT -0.834000 15.9994 0 + 76174 TIP3 17303 TIP3 H1 HT 0.417000 1.00800 0 + 76175 TIP3 17303 TIP3 H2 HT 0.417000 1.00800 0 + 76176 TIP3 17304 TIP3 OH2 OT -0.834000 15.9994 0 + 76177 TIP3 17304 TIP3 H1 HT 0.417000 1.00800 0 + 76178 TIP3 17304 TIP3 H2 HT 0.417000 1.00800 0 + 76179 TIP3 17305 TIP3 OH2 OT -0.834000 15.9994 0 + 76180 TIP3 17305 TIP3 H1 HT 0.417000 1.00800 0 + 76181 TIP3 17305 TIP3 H2 HT 0.417000 1.00800 0 + 76182 TIP3 17306 TIP3 OH2 OT -0.834000 15.9994 0 + 76183 TIP3 17306 TIP3 H1 HT 0.417000 1.00800 0 + 76184 TIP3 17306 TIP3 H2 HT 0.417000 1.00800 0 + 76185 TIP3 17307 TIP3 OH2 OT -0.834000 15.9994 0 + 76186 TIP3 17307 TIP3 H1 HT 0.417000 1.00800 0 + 76187 TIP3 17307 TIP3 H2 HT 0.417000 1.00800 0 + 76188 TIP3 17308 TIP3 OH2 OT -0.834000 15.9994 0 + 76189 TIP3 17308 TIP3 H1 HT 0.417000 1.00800 0 + 76190 TIP3 17308 TIP3 H2 HT 0.417000 1.00800 0 + 76191 TIP3 17309 TIP3 OH2 OT -0.834000 15.9994 0 + 76192 TIP3 17309 TIP3 H1 HT 0.417000 1.00800 0 + 76193 TIP3 17309 TIP3 H2 HT 0.417000 1.00800 0 + 76194 TIP3 17310 TIP3 OH2 OT -0.834000 15.9994 0 + 76195 TIP3 17310 TIP3 H1 HT 0.417000 1.00800 0 + 76196 TIP3 17310 TIP3 H2 HT 0.417000 1.00800 0 + 76197 TIP3 17311 TIP3 OH2 OT -0.834000 15.9994 0 + 76198 TIP3 17311 TIP3 H1 HT 0.417000 1.00800 0 + 76199 TIP3 17311 TIP3 H2 HT 0.417000 1.00800 0 + 76200 TIP3 17312 TIP3 OH2 OT -0.834000 15.9994 0 + 76201 TIP3 17312 TIP3 H1 HT 0.417000 1.00800 0 + 76202 TIP3 17312 TIP3 H2 HT 0.417000 1.00800 0 + 76203 TIP3 17313 TIP3 OH2 OT -0.834000 15.9994 0 + 76204 TIP3 17313 TIP3 H1 HT 0.417000 1.00800 0 + 76205 TIP3 17313 TIP3 H2 HT 0.417000 1.00800 0 + 76206 TIP3 17314 TIP3 OH2 OT -0.834000 15.9994 0 + 76207 TIP3 17314 TIP3 H1 HT 0.417000 1.00800 0 + 76208 TIP3 17314 TIP3 H2 HT 0.417000 1.00800 0 + 76209 TIP3 17315 TIP3 OH2 OT -0.834000 15.9994 0 + 76210 TIP3 17315 TIP3 H1 HT 0.417000 1.00800 0 + 76211 TIP3 17315 TIP3 H2 HT 0.417000 1.00800 0 + 76212 TIP3 17316 TIP3 OH2 OT -0.834000 15.9994 0 + 76213 TIP3 17316 TIP3 H1 HT 0.417000 1.00800 0 + 76214 TIP3 17316 TIP3 H2 HT 0.417000 1.00800 0 + 76215 TIP3 17317 TIP3 OH2 OT -0.834000 15.9994 0 + 76216 TIP3 17317 TIP3 H1 HT 0.417000 1.00800 0 + 76217 TIP3 17317 TIP3 H2 HT 0.417000 1.00800 0 + 76218 TIP3 17318 TIP3 OH2 OT -0.834000 15.9994 0 + 76219 TIP3 17318 TIP3 H1 HT 0.417000 1.00800 0 + 76220 TIP3 17318 TIP3 H2 HT 0.417000 1.00800 0 + 76221 TIP3 17319 TIP3 OH2 OT -0.834000 15.9994 0 + 76222 TIP3 17319 TIP3 H1 HT 0.417000 1.00800 0 + 76223 TIP3 17319 TIP3 H2 HT 0.417000 1.00800 0 + 76224 TIP3 17320 TIP3 OH2 OT -0.834000 15.9994 0 + 76225 TIP3 17320 TIP3 H1 HT 0.417000 1.00800 0 + 76226 TIP3 17320 TIP3 H2 HT 0.417000 1.00800 0 + 76227 TIP3 17321 TIP3 OH2 OT -0.834000 15.9994 0 + 76228 TIP3 17321 TIP3 H1 HT 0.417000 1.00800 0 + 76229 TIP3 17321 TIP3 H2 HT 0.417000 1.00800 0 + 76230 TIP3 17322 TIP3 OH2 OT -0.834000 15.9994 0 + 76231 TIP3 17322 TIP3 H1 HT 0.417000 1.00800 0 + 76232 TIP3 17322 TIP3 H2 HT 0.417000 1.00800 0 + 76233 TIP3 17323 TIP3 OH2 OT -0.834000 15.9994 0 + 76234 TIP3 17323 TIP3 H1 HT 0.417000 1.00800 0 + 76235 TIP3 17323 TIP3 H2 HT 0.417000 1.00800 0 + 76236 TIP3 17324 TIP3 OH2 OT -0.834000 15.9994 0 + 76237 TIP3 17324 TIP3 H1 HT 0.417000 1.00800 0 + 76238 TIP3 17324 TIP3 H2 HT 0.417000 1.00800 0 + 76239 TIP3 17325 TIP3 OH2 OT -0.834000 15.9994 0 + 76240 TIP3 17325 TIP3 H1 HT 0.417000 1.00800 0 + 76241 TIP3 17325 TIP3 H2 HT 0.417000 1.00800 0 + 76242 TIP3 17326 TIP3 OH2 OT -0.834000 15.9994 0 + 76243 TIP3 17326 TIP3 H1 HT 0.417000 1.00800 0 + 76244 TIP3 17326 TIP3 H2 HT 0.417000 1.00800 0 + 76245 TIP3 17327 TIP3 OH2 OT -0.834000 15.9994 0 + 76246 TIP3 17327 TIP3 H1 HT 0.417000 1.00800 0 + 76247 TIP3 17327 TIP3 H2 HT 0.417000 1.00800 0 + 76248 TIP3 17328 TIP3 OH2 OT -0.834000 15.9994 0 + 76249 TIP3 17328 TIP3 H1 HT 0.417000 1.00800 0 + 76250 TIP3 17328 TIP3 H2 HT 0.417000 1.00800 0 + 76251 TIP3 17329 TIP3 OH2 OT -0.834000 15.9994 0 + 76252 TIP3 17329 TIP3 H1 HT 0.417000 1.00800 0 + 76253 TIP3 17329 TIP3 H2 HT 0.417000 1.00800 0 + 76254 TIP3 17330 TIP3 OH2 OT -0.834000 15.9994 0 + 76255 TIP3 17330 TIP3 H1 HT 0.417000 1.00800 0 + 76256 TIP3 17330 TIP3 H2 HT 0.417000 1.00800 0 + 76257 TIP3 17331 TIP3 OH2 OT -0.834000 15.9994 0 + 76258 TIP3 17331 TIP3 H1 HT 0.417000 1.00800 0 + 76259 TIP3 17331 TIP3 H2 HT 0.417000 1.00800 0 + 76260 TIP3 17332 TIP3 OH2 OT -0.834000 15.9994 0 + 76261 TIP3 17332 TIP3 H1 HT 0.417000 1.00800 0 + 76262 TIP3 17332 TIP3 H2 HT 0.417000 1.00800 0 + 76263 TIP3 17333 TIP3 OH2 OT -0.834000 15.9994 0 + 76264 TIP3 17333 TIP3 H1 HT 0.417000 1.00800 0 + 76265 TIP3 17333 TIP3 H2 HT 0.417000 1.00800 0 + 76266 TIP3 17334 TIP3 OH2 OT -0.834000 15.9994 0 + 76267 TIP3 17334 TIP3 H1 HT 0.417000 1.00800 0 + 76268 TIP3 17334 TIP3 H2 HT 0.417000 1.00800 0 + 76269 TIP3 17335 TIP3 OH2 OT -0.834000 15.9994 0 + 76270 TIP3 17335 TIP3 H1 HT 0.417000 1.00800 0 + 76271 TIP3 17335 TIP3 H2 HT 0.417000 1.00800 0 + 76272 TIP3 17336 TIP3 OH2 OT -0.834000 15.9994 0 + 76273 TIP3 17336 TIP3 H1 HT 0.417000 1.00800 0 + 76274 TIP3 17336 TIP3 H2 HT 0.417000 1.00800 0 + 76275 TIP3 17337 TIP3 OH2 OT -0.834000 15.9994 0 + 76276 TIP3 17337 TIP3 H1 HT 0.417000 1.00800 0 + 76277 TIP3 17337 TIP3 H2 HT 0.417000 1.00800 0 + 76278 TIP3 17338 TIP3 OH2 OT -0.834000 15.9994 0 + 76279 TIP3 17338 TIP3 H1 HT 0.417000 1.00800 0 + 76280 TIP3 17338 TIP3 H2 HT 0.417000 1.00800 0 + 76281 TIP3 17339 TIP3 OH2 OT -0.834000 15.9994 0 + 76282 TIP3 17339 TIP3 H1 HT 0.417000 1.00800 0 + 76283 TIP3 17339 TIP3 H2 HT 0.417000 1.00800 0 + 76284 TIP3 17340 TIP3 OH2 OT -0.834000 15.9994 0 + 76285 TIP3 17340 TIP3 H1 HT 0.417000 1.00800 0 + 76286 TIP3 17340 TIP3 H2 HT 0.417000 1.00800 0 + 76287 TIP3 17341 TIP3 OH2 OT -0.834000 15.9994 0 + 76288 TIP3 17341 TIP3 H1 HT 0.417000 1.00800 0 + 76289 TIP3 17341 TIP3 H2 HT 0.417000 1.00800 0 + 76290 TIP3 17342 TIP3 OH2 OT -0.834000 15.9994 0 + 76291 TIP3 17342 TIP3 H1 HT 0.417000 1.00800 0 + 76292 TIP3 17342 TIP3 H2 HT 0.417000 1.00800 0 + 76293 TIP3 17343 TIP3 OH2 OT -0.834000 15.9994 0 + 76294 TIP3 17343 TIP3 H1 HT 0.417000 1.00800 0 + 76295 TIP3 17343 TIP3 H2 HT 0.417000 1.00800 0 + 76296 TIP3 17344 TIP3 OH2 OT -0.834000 15.9994 0 + 76297 TIP3 17344 TIP3 H1 HT 0.417000 1.00800 0 + 76298 TIP3 17344 TIP3 H2 HT 0.417000 1.00800 0 + 76299 TIP3 17345 TIP3 OH2 OT -0.834000 15.9994 0 + 76300 TIP3 17345 TIP3 H1 HT 0.417000 1.00800 0 + 76301 TIP3 17345 TIP3 H2 HT 0.417000 1.00800 0 + 76302 TIP3 17346 TIP3 OH2 OT -0.834000 15.9994 0 + 76303 TIP3 17346 TIP3 H1 HT 0.417000 1.00800 0 + 76304 TIP3 17346 TIP3 H2 HT 0.417000 1.00800 0 + 76305 TIP3 17347 TIP3 OH2 OT -0.834000 15.9994 0 + 76306 TIP3 17347 TIP3 H1 HT 0.417000 1.00800 0 + 76307 TIP3 17347 TIP3 H2 HT 0.417000 1.00800 0 + 76308 TIP3 17348 TIP3 OH2 OT -0.834000 15.9994 0 + 76309 TIP3 17348 TIP3 H1 HT 0.417000 1.00800 0 + 76310 TIP3 17348 TIP3 H2 HT 0.417000 1.00800 0 + 76311 TIP3 17349 TIP3 OH2 OT -0.834000 15.9994 0 + 76312 TIP3 17349 TIP3 H1 HT 0.417000 1.00800 0 + 76313 TIP3 17349 TIP3 H2 HT 0.417000 1.00800 0 + 76314 TIP3 17350 TIP3 OH2 OT -0.834000 15.9994 0 + 76315 TIP3 17350 TIP3 H1 HT 0.417000 1.00800 0 + 76316 TIP3 17350 TIP3 H2 HT 0.417000 1.00800 0 + 76317 TIP3 17351 TIP3 OH2 OT -0.834000 15.9994 0 + 76318 TIP3 17351 TIP3 H1 HT 0.417000 1.00800 0 + 76319 TIP3 17351 TIP3 H2 HT 0.417000 1.00800 0 + 76320 TIP3 17352 TIP3 OH2 OT -0.834000 15.9994 0 + 76321 TIP3 17352 TIP3 H1 HT 0.417000 1.00800 0 + 76322 TIP3 17352 TIP3 H2 HT 0.417000 1.00800 0 + 76323 TIP3 17353 TIP3 OH2 OT -0.834000 15.9994 0 + 76324 TIP3 17353 TIP3 H1 HT 0.417000 1.00800 0 + 76325 TIP3 17353 TIP3 H2 HT 0.417000 1.00800 0 + 76326 TIP3 17354 TIP3 OH2 OT -0.834000 15.9994 0 + 76327 TIP3 17354 TIP3 H1 HT 0.417000 1.00800 0 + 76328 TIP3 17354 TIP3 H2 HT 0.417000 1.00800 0 + 76329 TIP3 17355 TIP3 OH2 OT -0.834000 15.9994 0 + 76330 TIP3 17355 TIP3 H1 HT 0.417000 1.00800 0 + 76331 TIP3 17355 TIP3 H2 HT 0.417000 1.00800 0 + 76332 TIP3 17356 TIP3 OH2 OT -0.834000 15.9994 0 + 76333 TIP3 17356 TIP3 H1 HT 0.417000 1.00800 0 + 76334 TIP3 17356 TIP3 H2 HT 0.417000 1.00800 0 + 76335 TIP3 17357 TIP3 OH2 OT -0.834000 15.9994 0 + 76336 TIP3 17357 TIP3 H1 HT 0.417000 1.00800 0 + 76337 TIP3 17357 TIP3 H2 HT 0.417000 1.00800 0 + 76338 TIP3 17358 TIP3 OH2 OT -0.834000 15.9994 0 + 76339 TIP3 17358 TIP3 H1 HT 0.417000 1.00800 0 + 76340 TIP3 17358 TIP3 H2 HT 0.417000 1.00800 0 + 76341 TIP3 17359 TIP3 OH2 OT -0.834000 15.9994 0 + 76342 TIP3 17359 TIP3 H1 HT 0.417000 1.00800 0 + 76343 TIP3 17359 TIP3 H2 HT 0.417000 1.00800 0 + 76344 TIP3 17360 TIP3 OH2 OT -0.834000 15.9994 0 + 76345 TIP3 17360 TIP3 H1 HT 0.417000 1.00800 0 + 76346 TIP3 17360 TIP3 H2 HT 0.417000 1.00800 0 + 76347 TIP3 17361 TIP3 OH2 OT -0.834000 15.9994 0 + 76348 TIP3 17361 TIP3 H1 HT 0.417000 1.00800 0 + 76349 TIP3 17361 TIP3 H2 HT 0.417000 1.00800 0 + 76350 TIP3 17362 TIP3 OH2 OT -0.834000 15.9994 0 + 76351 TIP3 17362 TIP3 H1 HT 0.417000 1.00800 0 + 76352 TIP3 17362 TIP3 H2 HT 0.417000 1.00800 0 + 76353 TIP3 17363 TIP3 OH2 OT -0.834000 15.9994 0 + 76354 TIP3 17363 TIP3 H1 HT 0.417000 1.00800 0 + 76355 TIP3 17363 TIP3 H2 HT 0.417000 1.00800 0 + 76356 TIP3 17364 TIP3 OH2 OT -0.834000 15.9994 0 + 76357 TIP3 17364 TIP3 H1 HT 0.417000 1.00800 0 + 76358 TIP3 17364 TIP3 H2 HT 0.417000 1.00800 0 + 76359 TIP3 17365 TIP3 OH2 OT -0.834000 15.9994 0 + 76360 TIP3 17365 TIP3 H1 HT 0.417000 1.00800 0 + 76361 TIP3 17365 TIP3 H2 HT 0.417000 1.00800 0 + 76362 TIP3 17366 TIP3 OH2 OT -0.834000 15.9994 0 + 76363 TIP3 17366 TIP3 H1 HT 0.417000 1.00800 0 + 76364 TIP3 17366 TIP3 H2 HT 0.417000 1.00800 0 + 76365 TIP3 17367 TIP3 OH2 OT -0.834000 15.9994 0 + 76366 TIP3 17367 TIP3 H1 HT 0.417000 1.00800 0 + 76367 TIP3 17367 TIP3 H2 HT 0.417000 1.00800 0 + 76368 TIP3 17368 TIP3 OH2 OT -0.834000 15.9994 0 + 76369 TIP3 17368 TIP3 H1 HT 0.417000 1.00800 0 + 76370 TIP3 17368 TIP3 H2 HT 0.417000 1.00800 0 + 76371 TIP3 17369 TIP3 OH2 OT -0.834000 15.9994 0 + 76372 TIP3 17369 TIP3 H1 HT 0.417000 1.00800 0 + 76373 TIP3 17369 TIP3 H2 HT 0.417000 1.00800 0 + 76374 TIP3 17370 TIP3 OH2 OT -0.834000 15.9994 0 + 76375 TIP3 17370 TIP3 H1 HT 0.417000 1.00800 0 + 76376 TIP3 17370 TIP3 H2 HT 0.417000 1.00800 0 + 76377 TIP3 17371 TIP3 OH2 OT -0.834000 15.9994 0 + 76378 TIP3 17371 TIP3 H1 HT 0.417000 1.00800 0 + 76379 TIP3 17371 TIP3 H2 HT 0.417000 1.00800 0 + 76380 TIP3 17372 TIP3 OH2 OT -0.834000 15.9994 0 + 76381 TIP3 17372 TIP3 H1 HT 0.417000 1.00800 0 + 76382 TIP3 17372 TIP3 H2 HT 0.417000 1.00800 0 + 76383 TIP3 17373 TIP3 OH2 OT -0.834000 15.9994 0 + 76384 TIP3 17373 TIP3 H1 HT 0.417000 1.00800 0 + 76385 TIP3 17373 TIP3 H2 HT 0.417000 1.00800 0 + 76386 TIP3 17374 TIP3 OH2 OT -0.834000 15.9994 0 + 76387 TIP3 17374 TIP3 H1 HT 0.417000 1.00800 0 + 76388 TIP3 17374 TIP3 H2 HT 0.417000 1.00800 0 + 76389 TIP3 17375 TIP3 OH2 OT -0.834000 15.9994 0 + 76390 TIP3 17375 TIP3 H1 HT 0.417000 1.00800 0 + 76391 TIP3 17375 TIP3 H2 HT 0.417000 1.00800 0 + 76392 TIP3 17376 TIP3 OH2 OT -0.834000 15.9994 0 + 76393 TIP3 17376 TIP3 H1 HT 0.417000 1.00800 0 + 76394 TIP3 17376 TIP3 H2 HT 0.417000 1.00800 0 + 76395 TIP3 17377 TIP3 OH2 OT -0.834000 15.9994 0 + 76396 TIP3 17377 TIP3 H1 HT 0.417000 1.00800 0 + 76397 TIP3 17377 TIP3 H2 HT 0.417000 1.00800 0 + 76398 TIP3 17378 TIP3 OH2 OT -0.834000 15.9994 0 + 76399 TIP3 17378 TIP3 H1 HT 0.417000 1.00800 0 + 76400 TIP3 17378 TIP3 H2 HT 0.417000 1.00800 0 + 76401 TIP3 17379 TIP3 OH2 OT -0.834000 15.9994 0 + 76402 TIP3 17379 TIP3 H1 HT 0.417000 1.00800 0 + 76403 TIP3 17379 TIP3 H2 HT 0.417000 1.00800 0 + 76404 TIP3 17380 TIP3 OH2 OT -0.834000 15.9994 0 + 76405 TIP3 17380 TIP3 H1 HT 0.417000 1.00800 0 + 76406 TIP3 17380 TIP3 H2 HT 0.417000 1.00800 0 + 76407 TIP3 17381 TIP3 OH2 OT -0.834000 15.9994 0 + 76408 TIP3 17381 TIP3 H1 HT 0.417000 1.00800 0 + 76409 TIP3 17381 TIP3 H2 HT 0.417000 1.00800 0 + 76410 TIP3 17382 TIP3 OH2 OT -0.834000 15.9994 0 + 76411 TIP3 17382 TIP3 H1 HT 0.417000 1.00800 0 + 76412 TIP3 17382 TIP3 H2 HT 0.417000 1.00800 0 + 76413 TIP3 17383 TIP3 OH2 OT -0.834000 15.9994 0 + 76414 TIP3 17383 TIP3 H1 HT 0.417000 1.00800 0 + 76415 TIP3 17383 TIP3 H2 HT 0.417000 1.00800 0 + 76416 TIP3 17384 TIP3 OH2 OT -0.834000 15.9994 0 + 76417 TIP3 17384 TIP3 H1 HT 0.417000 1.00800 0 + 76418 TIP3 17384 TIP3 H2 HT 0.417000 1.00800 0 + 76419 TIP3 17385 TIP3 OH2 OT -0.834000 15.9994 0 + 76420 TIP3 17385 TIP3 H1 HT 0.417000 1.00800 0 + 76421 TIP3 17385 TIP3 H2 HT 0.417000 1.00800 0 + 76422 TIP3 17386 TIP3 OH2 OT -0.834000 15.9994 0 + 76423 TIP3 17386 TIP3 H1 HT 0.417000 1.00800 0 + 76424 TIP3 17386 TIP3 H2 HT 0.417000 1.00800 0 + 76425 TIP3 17387 TIP3 OH2 OT -0.834000 15.9994 0 + 76426 TIP3 17387 TIP3 H1 HT 0.417000 1.00800 0 + 76427 TIP3 17387 TIP3 H2 HT 0.417000 1.00800 0 + 76428 TIP3 17388 TIP3 OH2 OT -0.834000 15.9994 0 + 76429 TIP3 17388 TIP3 H1 HT 0.417000 1.00800 0 + 76430 TIP3 17388 TIP3 H2 HT 0.417000 1.00800 0 + 76431 TIP3 17389 TIP3 OH2 OT -0.834000 15.9994 0 + 76432 TIP3 17389 TIP3 H1 HT 0.417000 1.00800 0 + 76433 TIP3 17389 TIP3 H2 HT 0.417000 1.00800 0 + 76434 TIP3 17390 TIP3 OH2 OT -0.834000 15.9994 0 + 76435 TIP3 17390 TIP3 H1 HT 0.417000 1.00800 0 + 76436 TIP3 17390 TIP3 H2 HT 0.417000 1.00800 0 + 76437 TIP3 17391 TIP3 OH2 OT -0.834000 15.9994 0 + 76438 TIP3 17391 TIP3 H1 HT 0.417000 1.00800 0 + 76439 TIP3 17391 TIP3 H2 HT 0.417000 1.00800 0 + 76440 TIP3 17392 TIP3 OH2 OT -0.834000 15.9994 0 + 76441 TIP3 17392 TIP3 H1 HT 0.417000 1.00800 0 + 76442 TIP3 17392 TIP3 H2 HT 0.417000 1.00800 0 + 76443 TIP3 17393 TIP3 OH2 OT -0.834000 15.9994 0 + 76444 TIP3 17393 TIP3 H1 HT 0.417000 1.00800 0 + 76445 TIP3 17393 TIP3 H2 HT 0.417000 1.00800 0 + 76446 TIP3 17394 TIP3 OH2 OT -0.834000 15.9994 0 + 76447 TIP3 17394 TIP3 H1 HT 0.417000 1.00800 0 + 76448 TIP3 17394 TIP3 H2 HT 0.417000 1.00800 0 + 76449 TIP3 17395 TIP3 OH2 OT -0.834000 15.9994 0 + 76450 TIP3 17395 TIP3 H1 HT 0.417000 1.00800 0 + 76451 TIP3 17395 TIP3 H2 HT 0.417000 1.00800 0 + 76452 TIP3 17396 TIP3 OH2 OT -0.834000 15.9994 0 + 76453 TIP3 17396 TIP3 H1 HT 0.417000 1.00800 0 + 76454 TIP3 17396 TIP3 H2 HT 0.417000 1.00800 0 + 76455 TIP3 17397 TIP3 OH2 OT -0.834000 15.9994 0 + 76456 TIP3 17397 TIP3 H1 HT 0.417000 1.00800 0 + 76457 TIP3 17397 TIP3 H2 HT 0.417000 1.00800 0 + 76458 TIP3 17398 TIP3 OH2 OT -0.834000 15.9994 0 + 76459 TIP3 17398 TIP3 H1 HT 0.417000 1.00800 0 + 76460 TIP3 17398 TIP3 H2 HT 0.417000 1.00800 0 + 76461 TIP3 17399 TIP3 OH2 OT -0.834000 15.9994 0 + 76462 TIP3 17399 TIP3 H1 HT 0.417000 1.00800 0 + 76463 TIP3 17399 TIP3 H2 HT 0.417000 1.00800 0 + 76464 TIP3 17400 TIP3 OH2 OT -0.834000 15.9994 0 + 76465 TIP3 17400 TIP3 H1 HT 0.417000 1.00800 0 + 76466 TIP3 17400 TIP3 H2 HT 0.417000 1.00800 0 + 76467 TIP3 17401 TIP3 OH2 OT -0.834000 15.9994 0 + 76468 TIP3 17401 TIP3 H1 HT 0.417000 1.00800 0 + 76469 TIP3 17401 TIP3 H2 HT 0.417000 1.00800 0 + 76470 TIP3 17402 TIP3 OH2 OT -0.834000 15.9994 0 + 76471 TIP3 17402 TIP3 H1 HT 0.417000 1.00800 0 + 76472 TIP3 17402 TIP3 H2 HT 0.417000 1.00800 0 + 76473 TIP3 17403 TIP3 OH2 OT -0.834000 15.9994 0 + 76474 TIP3 17403 TIP3 H1 HT 0.417000 1.00800 0 + 76475 TIP3 17403 TIP3 H2 HT 0.417000 1.00800 0 + 76476 TIP3 17404 TIP3 OH2 OT -0.834000 15.9994 0 + 76477 TIP3 17404 TIP3 H1 HT 0.417000 1.00800 0 + 76478 TIP3 17404 TIP3 H2 HT 0.417000 1.00800 0 + 76479 TIP3 17405 TIP3 OH2 OT -0.834000 15.9994 0 + 76480 TIP3 17405 TIP3 H1 HT 0.417000 1.00800 0 + 76481 TIP3 17405 TIP3 H2 HT 0.417000 1.00800 0 + 76482 TIP3 17406 TIP3 OH2 OT -0.834000 15.9994 0 + 76483 TIP3 17406 TIP3 H1 HT 0.417000 1.00800 0 + 76484 TIP3 17406 TIP3 H2 HT 0.417000 1.00800 0 + 76485 TIP3 17407 TIP3 OH2 OT -0.834000 15.9994 0 + 76486 TIP3 17407 TIP3 H1 HT 0.417000 1.00800 0 + 76487 TIP3 17407 TIP3 H2 HT 0.417000 1.00800 0 + 76488 TIP3 17408 TIP3 OH2 OT -0.834000 15.9994 0 + 76489 TIP3 17408 TIP3 H1 HT 0.417000 1.00800 0 + 76490 TIP3 17408 TIP3 H2 HT 0.417000 1.00800 0 + 76491 TIP3 17409 TIP3 OH2 OT -0.834000 15.9994 0 + 76492 TIP3 17409 TIP3 H1 HT 0.417000 1.00800 0 + 76493 TIP3 17409 TIP3 H2 HT 0.417000 1.00800 0 + 76494 TIP3 17410 TIP3 OH2 OT -0.834000 15.9994 0 + 76495 TIP3 17410 TIP3 H1 HT 0.417000 1.00800 0 + 76496 TIP3 17410 TIP3 H2 HT 0.417000 1.00800 0 + 76497 TIP3 17411 TIP3 OH2 OT -0.834000 15.9994 0 + 76498 TIP3 17411 TIP3 H1 HT 0.417000 1.00800 0 + 76499 TIP3 17411 TIP3 H2 HT 0.417000 1.00800 0 + 76500 TIP3 17412 TIP3 OH2 OT -0.834000 15.9994 0 + 76501 TIP3 17412 TIP3 H1 HT 0.417000 1.00800 0 + 76502 TIP3 17412 TIP3 H2 HT 0.417000 1.00800 0 + 76503 TIP3 17413 TIP3 OH2 OT -0.834000 15.9994 0 + 76504 TIP3 17413 TIP3 H1 HT 0.417000 1.00800 0 + 76505 TIP3 17413 TIP3 H2 HT 0.417000 1.00800 0 + 76506 TIP3 17414 TIP3 OH2 OT -0.834000 15.9994 0 + 76507 TIP3 17414 TIP3 H1 HT 0.417000 1.00800 0 + 76508 TIP3 17414 TIP3 H2 HT 0.417000 1.00800 0 + 76509 TIP3 17415 TIP3 OH2 OT -0.834000 15.9994 0 + 76510 TIP3 17415 TIP3 H1 HT 0.417000 1.00800 0 + 76511 TIP3 17415 TIP3 H2 HT 0.417000 1.00800 0 + 76512 TIP3 17416 TIP3 OH2 OT -0.834000 15.9994 0 + 76513 TIP3 17416 TIP3 H1 HT 0.417000 1.00800 0 + 76514 TIP3 17416 TIP3 H2 HT 0.417000 1.00800 0 + 76515 TIP3 17417 TIP3 OH2 OT -0.834000 15.9994 0 + 76516 TIP3 17417 TIP3 H1 HT 0.417000 1.00800 0 + 76517 TIP3 17417 TIP3 H2 HT 0.417000 1.00800 0 + 76518 TIP3 17418 TIP3 OH2 OT -0.834000 15.9994 0 + 76519 TIP3 17418 TIP3 H1 HT 0.417000 1.00800 0 + 76520 TIP3 17418 TIP3 H2 HT 0.417000 1.00800 0 + 76521 TIP3 17419 TIP3 OH2 OT -0.834000 15.9994 0 + 76522 TIP3 17419 TIP3 H1 HT 0.417000 1.00800 0 + 76523 TIP3 17419 TIP3 H2 HT 0.417000 1.00800 0 + 76524 TIP3 17420 TIP3 OH2 OT -0.834000 15.9994 0 + 76525 TIP3 17420 TIP3 H1 HT 0.417000 1.00800 0 + 76526 TIP3 17420 TIP3 H2 HT 0.417000 1.00800 0 + 76527 TIP3 17421 TIP3 OH2 OT -0.834000 15.9994 0 + 76528 TIP3 17421 TIP3 H1 HT 0.417000 1.00800 0 + 76529 TIP3 17421 TIP3 H2 HT 0.417000 1.00800 0 + 76530 TIP3 17422 TIP3 OH2 OT -0.834000 15.9994 0 + 76531 TIP3 17422 TIP3 H1 HT 0.417000 1.00800 0 + 76532 TIP3 17422 TIP3 H2 HT 0.417000 1.00800 0 + 76533 TIP3 17423 TIP3 OH2 OT -0.834000 15.9994 0 + 76534 TIP3 17423 TIP3 H1 HT 0.417000 1.00800 0 + 76535 TIP3 17423 TIP3 H2 HT 0.417000 1.00800 0 + 76536 TIP3 17424 TIP3 OH2 OT -0.834000 15.9994 0 + 76537 TIP3 17424 TIP3 H1 HT 0.417000 1.00800 0 + 76538 TIP3 17424 TIP3 H2 HT 0.417000 1.00800 0 + 76539 TIP3 17425 TIP3 OH2 OT -0.834000 15.9994 0 + 76540 TIP3 17425 TIP3 H1 HT 0.417000 1.00800 0 + 76541 TIP3 17425 TIP3 H2 HT 0.417000 1.00800 0 + 76542 TIP3 17426 TIP3 OH2 OT -0.834000 15.9994 0 + 76543 TIP3 17426 TIP3 H1 HT 0.417000 1.00800 0 + 76544 TIP3 17426 TIP3 H2 HT 0.417000 1.00800 0 + 76545 TIP3 17427 TIP3 OH2 OT -0.834000 15.9994 0 + 76546 TIP3 17427 TIP3 H1 HT 0.417000 1.00800 0 + 76547 TIP3 17427 TIP3 H2 HT 0.417000 1.00800 0 + 76548 TIP3 17428 TIP3 OH2 OT -0.834000 15.9994 0 + 76549 TIP3 17428 TIP3 H1 HT 0.417000 1.00800 0 + 76550 TIP3 17428 TIP3 H2 HT 0.417000 1.00800 0 + 76551 TIP3 17429 TIP3 OH2 OT -0.834000 15.9994 0 + 76552 TIP3 17429 TIP3 H1 HT 0.417000 1.00800 0 + 76553 TIP3 17429 TIP3 H2 HT 0.417000 1.00800 0 + 76554 TIP3 17430 TIP3 OH2 OT -0.834000 15.9994 0 + 76555 TIP3 17430 TIP3 H1 HT 0.417000 1.00800 0 + 76556 TIP3 17430 TIP3 H2 HT 0.417000 1.00800 0 + 76557 TIP3 17431 TIP3 OH2 OT -0.834000 15.9994 0 + 76558 TIP3 17431 TIP3 H1 HT 0.417000 1.00800 0 + 76559 TIP3 17431 TIP3 H2 HT 0.417000 1.00800 0 + 76560 TIP3 17432 TIP3 OH2 OT -0.834000 15.9994 0 + 76561 TIP3 17432 TIP3 H1 HT 0.417000 1.00800 0 + 76562 TIP3 17432 TIP3 H2 HT 0.417000 1.00800 0 + 76563 TIP3 17433 TIP3 OH2 OT -0.834000 15.9994 0 + 76564 TIP3 17433 TIP3 H1 HT 0.417000 1.00800 0 + 76565 TIP3 17433 TIP3 H2 HT 0.417000 1.00800 0 + 76566 TIP3 17434 TIP3 OH2 OT -0.834000 15.9994 0 + 76567 TIP3 17434 TIP3 H1 HT 0.417000 1.00800 0 + 76568 TIP3 17434 TIP3 H2 HT 0.417000 1.00800 0 + 76569 TIP3 17435 TIP3 OH2 OT -0.834000 15.9994 0 + 76570 TIP3 17435 TIP3 H1 HT 0.417000 1.00800 0 + 76571 TIP3 17435 TIP3 H2 HT 0.417000 1.00800 0 + 76572 TIP3 17436 TIP3 OH2 OT -0.834000 15.9994 0 + 76573 TIP3 17436 TIP3 H1 HT 0.417000 1.00800 0 + 76574 TIP3 17436 TIP3 H2 HT 0.417000 1.00800 0 + 76575 TIP3 17437 TIP3 OH2 OT -0.834000 15.9994 0 + 76576 TIP3 17437 TIP3 H1 HT 0.417000 1.00800 0 + 76577 TIP3 17437 TIP3 H2 HT 0.417000 1.00800 0 + 76578 TIP3 17438 TIP3 OH2 OT -0.834000 15.9994 0 + 76579 TIP3 17438 TIP3 H1 HT 0.417000 1.00800 0 + 76580 TIP3 17438 TIP3 H2 HT 0.417000 1.00800 0 + 76581 TIP3 17439 TIP3 OH2 OT -0.834000 15.9994 0 + 76582 TIP3 17439 TIP3 H1 HT 0.417000 1.00800 0 + 76583 TIP3 17439 TIP3 H2 HT 0.417000 1.00800 0 + 76584 TIP3 17440 TIP3 OH2 OT -0.834000 15.9994 0 + 76585 TIP3 17440 TIP3 H1 HT 0.417000 1.00800 0 + 76586 TIP3 17440 TIP3 H2 HT 0.417000 1.00800 0 + 76587 TIP3 17441 TIP3 OH2 OT -0.834000 15.9994 0 + 76588 TIP3 17441 TIP3 H1 HT 0.417000 1.00800 0 + 76589 TIP3 17441 TIP3 H2 HT 0.417000 1.00800 0 + 76590 TIP3 17442 TIP3 OH2 OT -0.834000 15.9994 0 + 76591 TIP3 17442 TIP3 H1 HT 0.417000 1.00800 0 + 76592 TIP3 17442 TIP3 H2 HT 0.417000 1.00800 0 + 76593 TIP3 17443 TIP3 OH2 OT -0.834000 15.9994 0 + 76594 TIP3 17443 TIP3 H1 HT 0.417000 1.00800 0 + 76595 TIP3 17443 TIP3 H2 HT 0.417000 1.00800 0 + 76596 TIP3 17444 TIP3 OH2 OT -0.834000 15.9994 0 + 76597 TIP3 17444 TIP3 H1 HT 0.417000 1.00800 0 + 76598 TIP3 17444 TIP3 H2 HT 0.417000 1.00800 0 + 76599 TIP3 17445 TIP3 OH2 OT -0.834000 15.9994 0 + 76600 TIP3 17445 TIP3 H1 HT 0.417000 1.00800 0 + 76601 TIP3 17445 TIP3 H2 HT 0.417000 1.00800 0 + 76602 TIP3 17446 TIP3 OH2 OT -0.834000 15.9994 0 + 76603 TIP3 17446 TIP3 H1 HT 0.417000 1.00800 0 + 76604 TIP3 17446 TIP3 H2 HT 0.417000 1.00800 0 + 76605 TIP3 17447 TIP3 OH2 OT -0.834000 15.9994 0 + 76606 TIP3 17447 TIP3 H1 HT 0.417000 1.00800 0 + 76607 TIP3 17447 TIP3 H2 HT 0.417000 1.00800 0 + 76608 TIP3 17448 TIP3 OH2 OT -0.834000 15.9994 0 + 76609 TIP3 17448 TIP3 H1 HT 0.417000 1.00800 0 + 76610 TIP3 17448 TIP3 H2 HT 0.417000 1.00800 0 + 76611 TIP3 17449 TIP3 OH2 OT -0.834000 15.9994 0 + 76612 TIP3 17449 TIP3 H1 HT 0.417000 1.00800 0 + 76613 TIP3 17449 TIP3 H2 HT 0.417000 1.00800 0 + 76614 TIP3 17450 TIP3 OH2 OT -0.834000 15.9994 0 + 76615 TIP3 17450 TIP3 H1 HT 0.417000 1.00800 0 + 76616 TIP3 17450 TIP3 H2 HT 0.417000 1.00800 0 + 76617 TIP3 17451 TIP3 OH2 OT -0.834000 15.9994 0 + 76618 TIP3 17451 TIP3 H1 HT 0.417000 1.00800 0 + 76619 TIP3 17451 TIP3 H2 HT 0.417000 1.00800 0 + 76620 TIP3 17452 TIP3 OH2 OT -0.834000 15.9994 0 + 76621 TIP3 17452 TIP3 H1 HT 0.417000 1.00800 0 + 76622 TIP3 17452 TIP3 H2 HT 0.417000 1.00800 0 + 76623 TIP3 17453 TIP3 OH2 OT -0.834000 15.9994 0 + 76624 TIP3 17453 TIP3 H1 HT 0.417000 1.00800 0 + 76625 TIP3 17453 TIP3 H2 HT 0.417000 1.00800 0 + 76626 TIP3 17454 TIP3 OH2 OT -0.834000 15.9994 0 + 76627 TIP3 17454 TIP3 H1 HT 0.417000 1.00800 0 + 76628 TIP3 17454 TIP3 H2 HT 0.417000 1.00800 0 + 76629 TIP3 17455 TIP3 OH2 OT -0.834000 15.9994 0 + 76630 TIP3 17455 TIP3 H1 HT 0.417000 1.00800 0 + 76631 TIP3 17455 TIP3 H2 HT 0.417000 1.00800 0 + 76632 TIP3 17456 TIP3 OH2 OT -0.834000 15.9994 0 + 76633 TIP3 17456 TIP3 H1 HT 0.417000 1.00800 0 + 76634 TIP3 17456 TIP3 H2 HT 0.417000 1.00800 0 + 76635 TIP3 17457 TIP3 OH2 OT -0.834000 15.9994 0 + 76636 TIP3 17457 TIP3 H1 HT 0.417000 1.00800 0 + 76637 TIP3 17457 TIP3 H2 HT 0.417000 1.00800 0 + 76638 TIP3 17458 TIP3 OH2 OT -0.834000 15.9994 0 + 76639 TIP3 17458 TIP3 H1 HT 0.417000 1.00800 0 + 76640 TIP3 17458 TIP3 H2 HT 0.417000 1.00800 0 + 76641 TIP3 17459 TIP3 OH2 OT -0.834000 15.9994 0 + 76642 TIP3 17459 TIP3 H1 HT 0.417000 1.00800 0 + 76643 TIP3 17459 TIP3 H2 HT 0.417000 1.00800 0 + 76644 TIP3 17460 TIP3 OH2 OT -0.834000 15.9994 0 + 76645 TIP3 17460 TIP3 H1 HT 0.417000 1.00800 0 + 76646 TIP3 17460 TIP3 H2 HT 0.417000 1.00800 0 + 76647 TIP3 17461 TIP3 OH2 OT -0.834000 15.9994 0 + 76648 TIP3 17461 TIP3 H1 HT 0.417000 1.00800 0 + 76649 TIP3 17461 TIP3 H2 HT 0.417000 1.00800 0 + 76650 TIP3 17462 TIP3 OH2 OT -0.834000 15.9994 0 + 76651 TIP3 17462 TIP3 H1 HT 0.417000 1.00800 0 + 76652 TIP3 17462 TIP3 H2 HT 0.417000 1.00800 0 + 76653 TIP3 17463 TIP3 OH2 OT -0.834000 15.9994 0 + 76654 TIP3 17463 TIP3 H1 HT 0.417000 1.00800 0 + 76655 TIP3 17463 TIP3 H2 HT 0.417000 1.00800 0 + 76656 TIP3 17464 TIP3 OH2 OT -0.834000 15.9994 0 + 76657 TIP3 17464 TIP3 H1 HT 0.417000 1.00800 0 + 76658 TIP3 17464 TIP3 H2 HT 0.417000 1.00800 0 + 76659 TIP3 17465 TIP3 OH2 OT -0.834000 15.9994 0 + 76660 TIP3 17465 TIP3 H1 HT 0.417000 1.00800 0 + 76661 TIP3 17465 TIP3 H2 HT 0.417000 1.00800 0 + 76662 TIP3 17466 TIP3 OH2 OT -0.834000 15.9994 0 + 76663 TIP3 17466 TIP3 H1 HT 0.417000 1.00800 0 + 76664 TIP3 17466 TIP3 H2 HT 0.417000 1.00800 0 + 76665 TIP3 17467 TIP3 OH2 OT -0.834000 15.9994 0 + 76666 TIP3 17467 TIP3 H1 HT 0.417000 1.00800 0 + 76667 TIP3 17467 TIP3 H2 HT 0.417000 1.00800 0 + 76668 TIP3 17468 TIP3 OH2 OT -0.834000 15.9994 0 + 76669 TIP3 17468 TIP3 H1 HT 0.417000 1.00800 0 + 76670 TIP3 17468 TIP3 H2 HT 0.417000 1.00800 0 + 76671 TIP3 17469 TIP3 OH2 OT -0.834000 15.9994 0 + 76672 TIP3 17469 TIP3 H1 HT 0.417000 1.00800 0 + 76673 TIP3 17469 TIP3 H2 HT 0.417000 1.00800 0 + 76674 TIP3 17470 TIP3 OH2 OT -0.834000 15.9994 0 + 76675 TIP3 17470 TIP3 H1 HT 0.417000 1.00800 0 + 76676 TIP3 17470 TIP3 H2 HT 0.417000 1.00800 0 + 76677 TIP3 17471 TIP3 OH2 OT -0.834000 15.9994 0 + 76678 TIP3 17471 TIP3 H1 HT 0.417000 1.00800 0 + 76679 TIP3 17471 TIP3 H2 HT 0.417000 1.00800 0 + 76680 TIP3 17472 TIP3 OH2 OT -0.834000 15.9994 0 + 76681 TIP3 17472 TIP3 H1 HT 0.417000 1.00800 0 + 76682 TIP3 17472 TIP3 H2 HT 0.417000 1.00800 0 + 76683 TIP3 17473 TIP3 OH2 OT -0.834000 15.9994 0 + 76684 TIP3 17473 TIP3 H1 HT 0.417000 1.00800 0 + 76685 TIP3 17473 TIP3 H2 HT 0.417000 1.00800 0 + 76686 TIP3 17474 TIP3 OH2 OT -0.834000 15.9994 0 + 76687 TIP3 17474 TIP3 H1 HT 0.417000 1.00800 0 + 76688 TIP3 17474 TIP3 H2 HT 0.417000 1.00800 0 + 76689 TIP3 17475 TIP3 OH2 OT -0.834000 15.9994 0 + 76690 TIP3 17475 TIP3 H1 HT 0.417000 1.00800 0 + 76691 TIP3 17475 TIP3 H2 HT 0.417000 1.00800 0 + 76692 TIP3 17476 TIP3 OH2 OT -0.834000 15.9994 0 + 76693 TIP3 17476 TIP3 H1 HT 0.417000 1.00800 0 + 76694 TIP3 17476 TIP3 H2 HT 0.417000 1.00800 0 + 76695 TIP3 17477 TIP3 OH2 OT -0.834000 15.9994 0 + 76696 TIP3 17477 TIP3 H1 HT 0.417000 1.00800 0 + 76697 TIP3 17477 TIP3 H2 HT 0.417000 1.00800 0 + 76698 TIP3 17478 TIP3 OH2 OT -0.834000 15.9994 0 + 76699 TIP3 17478 TIP3 H1 HT 0.417000 1.00800 0 + 76700 TIP3 17478 TIP3 H2 HT 0.417000 1.00800 0 + 76701 TIP3 17479 TIP3 OH2 OT -0.834000 15.9994 0 + 76702 TIP3 17479 TIP3 H1 HT 0.417000 1.00800 0 + 76703 TIP3 17479 TIP3 H2 HT 0.417000 1.00800 0 + 76704 TIP3 17480 TIP3 OH2 OT -0.834000 15.9994 0 + 76705 TIP3 17480 TIP3 H1 HT 0.417000 1.00800 0 + 76706 TIP3 17480 TIP3 H2 HT 0.417000 1.00800 0 + 76707 TIP3 17481 TIP3 OH2 OT -0.834000 15.9994 0 + 76708 TIP3 17481 TIP3 H1 HT 0.417000 1.00800 0 + 76709 TIP3 17481 TIP3 H2 HT 0.417000 1.00800 0 + 76710 TIP3 17482 TIP3 OH2 OT -0.834000 15.9994 0 + 76711 TIP3 17482 TIP3 H1 HT 0.417000 1.00800 0 + 76712 TIP3 17482 TIP3 H2 HT 0.417000 1.00800 0 + 76713 TIP3 17483 TIP3 OH2 OT -0.834000 15.9994 0 + 76714 TIP3 17483 TIP3 H1 HT 0.417000 1.00800 0 + 76715 TIP3 17483 TIP3 H2 HT 0.417000 1.00800 0 + 76716 TIP3 17484 TIP3 OH2 OT -0.834000 15.9994 0 + 76717 TIP3 17484 TIP3 H1 HT 0.417000 1.00800 0 + 76718 TIP3 17484 TIP3 H2 HT 0.417000 1.00800 0 + 76719 TIP3 17485 TIP3 OH2 OT -0.834000 15.9994 0 + 76720 TIP3 17485 TIP3 H1 HT 0.417000 1.00800 0 + 76721 TIP3 17485 TIP3 H2 HT 0.417000 1.00800 0 + 76722 TIP3 17486 TIP3 OH2 OT -0.834000 15.9994 0 + 76723 TIP3 17486 TIP3 H1 HT 0.417000 1.00800 0 + 76724 TIP3 17486 TIP3 H2 HT 0.417000 1.00800 0 + 76725 TIP3 17487 TIP3 OH2 OT -0.834000 15.9994 0 + 76726 TIP3 17487 TIP3 H1 HT 0.417000 1.00800 0 + 76727 TIP3 17487 TIP3 H2 HT 0.417000 1.00800 0 + 76728 TIP3 17488 TIP3 OH2 OT -0.834000 15.9994 0 + 76729 TIP3 17488 TIP3 H1 HT 0.417000 1.00800 0 + 76730 TIP3 17488 TIP3 H2 HT 0.417000 1.00800 0 + 76731 TIP3 17489 TIP3 OH2 OT -0.834000 15.9994 0 + 76732 TIP3 17489 TIP3 H1 HT 0.417000 1.00800 0 + 76733 TIP3 17489 TIP3 H2 HT 0.417000 1.00800 0 + 76734 TIP3 17490 TIP3 OH2 OT -0.834000 15.9994 0 + 76735 TIP3 17490 TIP3 H1 HT 0.417000 1.00800 0 + 76736 TIP3 17490 TIP3 H2 HT 0.417000 1.00800 0 + 76737 TIP3 17491 TIP3 OH2 OT -0.834000 15.9994 0 + 76738 TIP3 17491 TIP3 H1 HT 0.417000 1.00800 0 + 76739 TIP3 17491 TIP3 H2 HT 0.417000 1.00800 0 + 76740 TIP3 17492 TIP3 OH2 OT -0.834000 15.9994 0 + 76741 TIP3 17492 TIP3 H1 HT 0.417000 1.00800 0 + 76742 TIP3 17492 TIP3 H2 HT 0.417000 1.00800 0 + 76743 TIP3 17493 TIP3 OH2 OT -0.834000 15.9994 0 + 76744 TIP3 17493 TIP3 H1 HT 0.417000 1.00800 0 + 76745 TIP3 17493 TIP3 H2 HT 0.417000 1.00800 0 + 76746 TIP3 17494 TIP3 OH2 OT -0.834000 15.9994 0 + 76747 TIP3 17494 TIP3 H1 HT 0.417000 1.00800 0 + 76748 TIP3 17494 TIP3 H2 HT 0.417000 1.00800 0 + 76749 TIP3 17495 TIP3 OH2 OT -0.834000 15.9994 0 + 76750 TIP3 17495 TIP3 H1 HT 0.417000 1.00800 0 + 76751 TIP3 17495 TIP3 H2 HT 0.417000 1.00800 0 + 76752 TIP3 17496 TIP3 OH2 OT -0.834000 15.9994 0 + 76753 TIP3 17496 TIP3 H1 HT 0.417000 1.00800 0 + 76754 TIP3 17496 TIP3 H2 HT 0.417000 1.00800 0 + 76755 TIP3 17497 TIP3 OH2 OT -0.834000 15.9994 0 + 76756 TIP3 17497 TIP3 H1 HT 0.417000 1.00800 0 + 76757 TIP3 17497 TIP3 H2 HT 0.417000 1.00800 0 + 76758 TIP3 17498 TIP3 OH2 OT -0.834000 15.9994 0 + 76759 TIP3 17498 TIP3 H1 HT 0.417000 1.00800 0 + 76760 TIP3 17498 TIP3 H2 HT 0.417000 1.00800 0 + 76761 TIP3 17499 TIP3 OH2 OT -0.834000 15.9994 0 + 76762 TIP3 17499 TIP3 H1 HT 0.417000 1.00800 0 + 76763 TIP3 17499 TIP3 H2 HT 0.417000 1.00800 0 + 76764 TIP3 17500 TIP3 OH2 OT -0.834000 15.9994 0 + 76765 TIP3 17500 TIP3 H1 HT 0.417000 1.00800 0 + 76766 TIP3 17500 TIP3 H2 HT 0.417000 1.00800 0 + 76767 TIP3 17501 TIP3 OH2 OT -0.834000 15.9994 0 + 76768 TIP3 17501 TIP3 H1 HT 0.417000 1.00800 0 + 76769 TIP3 17501 TIP3 H2 HT 0.417000 1.00800 0 + 76770 TIP3 17502 TIP3 OH2 OT -0.834000 15.9994 0 + 76771 TIP3 17502 TIP3 H1 HT 0.417000 1.00800 0 + 76772 TIP3 17502 TIP3 H2 HT 0.417000 1.00800 0 + 76773 TIP3 17503 TIP3 OH2 OT -0.834000 15.9994 0 + 76774 TIP3 17503 TIP3 H1 HT 0.417000 1.00800 0 + 76775 TIP3 17503 TIP3 H2 HT 0.417000 1.00800 0 + 76776 TIP3 17504 TIP3 OH2 OT -0.834000 15.9994 0 + 76777 TIP3 17504 TIP3 H1 HT 0.417000 1.00800 0 + 76778 TIP3 17504 TIP3 H2 HT 0.417000 1.00800 0 + 76779 TIP3 17505 TIP3 OH2 OT -0.834000 15.9994 0 + 76780 TIP3 17505 TIP3 H1 HT 0.417000 1.00800 0 + 76781 TIP3 17505 TIP3 H2 HT 0.417000 1.00800 0 + 76782 TIP3 17506 TIP3 OH2 OT -0.834000 15.9994 0 + 76783 TIP3 17506 TIP3 H1 HT 0.417000 1.00800 0 + 76784 TIP3 17506 TIP3 H2 HT 0.417000 1.00800 0 + 76785 TIP3 17507 TIP3 OH2 OT -0.834000 15.9994 0 + 76786 TIP3 17507 TIP3 H1 HT 0.417000 1.00800 0 + 76787 TIP3 17507 TIP3 H2 HT 0.417000 1.00800 0 + 76788 TIP3 17508 TIP3 OH2 OT -0.834000 15.9994 0 + 76789 TIP3 17508 TIP3 H1 HT 0.417000 1.00800 0 + 76790 TIP3 17508 TIP3 H2 HT 0.417000 1.00800 0 + 76791 TIP3 17509 TIP3 OH2 OT -0.834000 15.9994 0 + 76792 TIP3 17509 TIP3 H1 HT 0.417000 1.00800 0 + 76793 TIP3 17509 TIP3 H2 HT 0.417000 1.00800 0 + 76794 TIP3 17510 TIP3 OH2 OT -0.834000 15.9994 0 + 76795 TIP3 17510 TIP3 H1 HT 0.417000 1.00800 0 + 76796 TIP3 17510 TIP3 H2 HT 0.417000 1.00800 0 + 76797 TIP3 17511 TIP3 OH2 OT -0.834000 15.9994 0 + 76798 TIP3 17511 TIP3 H1 HT 0.417000 1.00800 0 + 76799 TIP3 17511 TIP3 H2 HT 0.417000 1.00800 0 + 76800 TIP3 17512 TIP3 OH2 OT -0.834000 15.9994 0 + 76801 TIP3 17512 TIP3 H1 HT 0.417000 1.00800 0 + 76802 TIP3 17512 TIP3 H2 HT 0.417000 1.00800 0 + 76803 TIP3 17513 TIP3 OH2 OT -0.834000 15.9994 0 + 76804 TIP3 17513 TIP3 H1 HT 0.417000 1.00800 0 + 76805 TIP3 17513 TIP3 H2 HT 0.417000 1.00800 0 + 76806 TIP3 17514 TIP3 OH2 OT -0.834000 15.9994 0 + 76807 TIP3 17514 TIP3 H1 HT 0.417000 1.00800 0 + 76808 TIP3 17514 TIP3 H2 HT 0.417000 1.00800 0 + 76809 TIP3 17515 TIP3 OH2 OT -0.834000 15.9994 0 + 76810 TIP3 17515 TIP3 H1 HT 0.417000 1.00800 0 + 76811 TIP3 17515 TIP3 H2 HT 0.417000 1.00800 0 + 76812 TIP3 17516 TIP3 OH2 OT -0.834000 15.9994 0 + 76813 TIP3 17516 TIP3 H1 HT 0.417000 1.00800 0 + 76814 TIP3 17516 TIP3 H2 HT 0.417000 1.00800 0 + 76815 TIP3 17517 TIP3 OH2 OT -0.834000 15.9994 0 + 76816 TIP3 17517 TIP3 H1 HT 0.417000 1.00800 0 + 76817 TIP3 17517 TIP3 H2 HT 0.417000 1.00800 0 + 76818 TIP3 17518 TIP3 OH2 OT -0.834000 15.9994 0 + 76819 TIP3 17518 TIP3 H1 HT 0.417000 1.00800 0 + 76820 TIP3 17518 TIP3 H2 HT 0.417000 1.00800 0 + 76821 TIP3 17519 TIP3 OH2 OT -0.834000 15.9994 0 + 76822 TIP3 17519 TIP3 H1 HT 0.417000 1.00800 0 + 76823 TIP3 17519 TIP3 H2 HT 0.417000 1.00800 0 + 76824 TIP3 17520 TIP3 OH2 OT -0.834000 15.9994 0 + 76825 TIP3 17520 TIP3 H1 HT 0.417000 1.00800 0 + 76826 TIP3 17520 TIP3 H2 HT 0.417000 1.00800 0 + 76827 TIP3 17521 TIP3 OH2 OT -0.834000 15.9994 0 + 76828 TIP3 17521 TIP3 H1 HT 0.417000 1.00800 0 + 76829 TIP3 17521 TIP3 H2 HT 0.417000 1.00800 0 + 76830 TIP3 17522 TIP3 OH2 OT -0.834000 15.9994 0 + 76831 TIP3 17522 TIP3 H1 HT 0.417000 1.00800 0 + 76832 TIP3 17522 TIP3 H2 HT 0.417000 1.00800 0 + 76833 TIP3 17523 TIP3 OH2 OT -0.834000 15.9994 0 + 76834 TIP3 17523 TIP3 H1 HT 0.417000 1.00800 0 + 76835 TIP3 17523 TIP3 H2 HT 0.417000 1.00800 0 + 76836 TIP3 17524 TIP3 OH2 OT -0.834000 15.9994 0 + 76837 TIP3 17524 TIP3 H1 HT 0.417000 1.00800 0 + 76838 TIP3 17524 TIP3 H2 HT 0.417000 1.00800 0 + 76839 TIP3 17525 TIP3 OH2 OT -0.834000 15.9994 0 + 76840 TIP3 17525 TIP3 H1 HT 0.417000 1.00800 0 + 76841 TIP3 17525 TIP3 H2 HT 0.417000 1.00800 0 + 76842 TIP3 17526 TIP3 OH2 OT -0.834000 15.9994 0 + 76843 TIP3 17526 TIP3 H1 HT 0.417000 1.00800 0 + 76844 TIP3 17526 TIP3 H2 HT 0.417000 1.00800 0 + 76845 TIP3 17527 TIP3 OH2 OT -0.834000 15.9994 0 + 76846 TIP3 17527 TIP3 H1 HT 0.417000 1.00800 0 + 76847 TIP3 17527 TIP3 H2 HT 0.417000 1.00800 0 + 76848 TIP3 17528 TIP3 OH2 OT -0.834000 15.9994 0 + 76849 TIP3 17528 TIP3 H1 HT 0.417000 1.00800 0 + 76850 TIP3 17528 TIP3 H2 HT 0.417000 1.00800 0 + 76851 TIP3 17529 TIP3 OH2 OT -0.834000 15.9994 0 + 76852 TIP3 17529 TIP3 H1 HT 0.417000 1.00800 0 + 76853 TIP3 17529 TIP3 H2 HT 0.417000 1.00800 0 + 76854 TIP3 17530 TIP3 OH2 OT -0.834000 15.9994 0 + 76855 TIP3 17530 TIP3 H1 HT 0.417000 1.00800 0 + 76856 TIP3 17530 TIP3 H2 HT 0.417000 1.00800 0 + 76857 TIP3 17531 TIP3 OH2 OT -0.834000 15.9994 0 + 76858 TIP3 17531 TIP3 H1 HT 0.417000 1.00800 0 + 76859 TIP3 17531 TIP3 H2 HT 0.417000 1.00800 0 + 76860 TIP3 17532 TIP3 OH2 OT -0.834000 15.9994 0 + 76861 TIP3 17532 TIP3 H1 HT 0.417000 1.00800 0 + 76862 TIP3 17532 TIP3 H2 HT 0.417000 1.00800 0 + 76863 TIP3 17533 TIP3 OH2 OT -0.834000 15.9994 0 + 76864 TIP3 17533 TIP3 H1 HT 0.417000 1.00800 0 + 76865 TIP3 17533 TIP3 H2 HT 0.417000 1.00800 0 + 76866 TIP3 17534 TIP3 OH2 OT -0.834000 15.9994 0 + 76867 TIP3 17534 TIP3 H1 HT 0.417000 1.00800 0 + 76868 TIP3 17534 TIP3 H2 HT 0.417000 1.00800 0 + 76869 TIP3 17535 TIP3 OH2 OT -0.834000 15.9994 0 + 76870 TIP3 17535 TIP3 H1 HT 0.417000 1.00800 0 + 76871 TIP3 17535 TIP3 H2 HT 0.417000 1.00800 0 + 76872 TIP3 17536 TIP3 OH2 OT -0.834000 15.9994 0 + 76873 TIP3 17536 TIP3 H1 HT 0.417000 1.00800 0 + 76874 TIP3 17536 TIP3 H2 HT 0.417000 1.00800 0 + 76875 TIP3 17537 TIP3 OH2 OT -0.834000 15.9994 0 + 76876 TIP3 17537 TIP3 H1 HT 0.417000 1.00800 0 + 76877 TIP3 17537 TIP3 H2 HT 0.417000 1.00800 0 + 76878 TIP3 17538 TIP3 OH2 OT -0.834000 15.9994 0 + 76879 TIP3 17538 TIP3 H1 HT 0.417000 1.00800 0 + 76880 TIP3 17538 TIP3 H2 HT 0.417000 1.00800 0 + 76881 TIP3 17539 TIP3 OH2 OT -0.834000 15.9994 0 + 76882 TIP3 17539 TIP3 H1 HT 0.417000 1.00800 0 + 76883 TIP3 17539 TIP3 H2 HT 0.417000 1.00800 0 + 76884 TIP3 17540 TIP3 OH2 OT -0.834000 15.9994 0 + 76885 TIP3 17540 TIP3 H1 HT 0.417000 1.00800 0 + 76886 TIP3 17540 TIP3 H2 HT 0.417000 1.00800 0 + 76887 TIP3 17541 TIP3 OH2 OT -0.834000 15.9994 0 + 76888 TIP3 17541 TIP3 H1 HT 0.417000 1.00800 0 + 76889 TIP3 17541 TIP3 H2 HT 0.417000 1.00800 0 + 76890 TIP3 17542 TIP3 OH2 OT -0.834000 15.9994 0 + 76891 TIP3 17542 TIP3 H1 HT 0.417000 1.00800 0 + 76892 TIP3 17542 TIP3 H2 HT 0.417000 1.00800 0 + 76893 TIP3 17543 TIP3 OH2 OT -0.834000 15.9994 0 + 76894 TIP3 17543 TIP3 H1 HT 0.417000 1.00800 0 + 76895 TIP3 17543 TIP3 H2 HT 0.417000 1.00800 0 + 76896 TIP3 17544 TIP3 OH2 OT -0.834000 15.9994 0 + 76897 TIP3 17544 TIP3 H1 HT 0.417000 1.00800 0 + 76898 TIP3 17544 TIP3 H2 HT 0.417000 1.00800 0 + 76899 TIP3 17545 TIP3 OH2 OT -0.834000 15.9994 0 + 76900 TIP3 17545 TIP3 H1 HT 0.417000 1.00800 0 + 76901 TIP3 17545 TIP3 H2 HT 0.417000 1.00800 0 + 76902 TIP3 17546 TIP3 OH2 OT -0.834000 15.9994 0 + 76903 TIP3 17546 TIP3 H1 HT 0.417000 1.00800 0 + 76904 TIP3 17546 TIP3 H2 HT 0.417000 1.00800 0 + 76905 TIP3 17547 TIP3 OH2 OT -0.834000 15.9994 0 + 76906 TIP3 17547 TIP3 H1 HT 0.417000 1.00800 0 + 76907 TIP3 17547 TIP3 H2 HT 0.417000 1.00800 0 + 76908 TIP3 17548 TIP3 OH2 OT -0.834000 15.9994 0 + 76909 TIP3 17548 TIP3 H1 HT 0.417000 1.00800 0 + 76910 TIP3 17548 TIP3 H2 HT 0.417000 1.00800 0 + 76911 TIP3 17549 TIP3 OH2 OT -0.834000 15.9994 0 + 76912 TIP3 17549 TIP3 H1 HT 0.417000 1.00800 0 + 76913 TIP3 17549 TIP3 H2 HT 0.417000 1.00800 0 + 76914 TIP3 17550 TIP3 OH2 OT -0.834000 15.9994 0 + 76915 TIP3 17550 TIP3 H1 HT 0.417000 1.00800 0 + 76916 TIP3 17550 TIP3 H2 HT 0.417000 1.00800 0 + 76917 TIP3 17551 TIP3 OH2 OT -0.834000 15.9994 0 + 76918 TIP3 17551 TIP3 H1 HT 0.417000 1.00800 0 + 76919 TIP3 17551 TIP3 H2 HT 0.417000 1.00800 0 + 76920 TIP3 17552 TIP3 OH2 OT -0.834000 15.9994 0 + 76921 TIP3 17552 TIP3 H1 HT 0.417000 1.00800 0 + 76922 TIP3 17552 TIP3 H2 HT 0.417000 1.00800 0 + 76923 TIP3 17553 TIP3 OH2 OT -0.834000 15.9994 0 + 76924 TIP3 17553 TIP3 H1 HT 0.417000 1.00800 0 + 76925 TIP3 17553 TIP3 H2 HT 0.417000 1.00800 0 + 76926 TIP3 17554 TIP3 OH2 OT -0.834000 15.9994 0 + 76927 TIP3 17554 TIP3 H1 HT 0.417000 1.00800 0 + 76928 TIP3 17554 TIP3 H2 HT 0.417000 1.00800 0 + 76929 TIP3 17555 TIP3 OH2 OT -0.834000 15.9994 0 + 76930 TIP3 17555 TIP3 H1 HT 0.417000 1.00800 0 + 76931 TIP3 17555 TIP3 H2 HT 0.417000 1.00800 0 + 76932 TIP3 17556 TIP3 OH2 OT -0.834000 15.9994 0 + 76933 TIP3 17556 TIP3 H1 HT 0.417000 1.00800 0 + 76934 TIP3 17556 TIP3 H2 HT 0.417000 1.00800 0 + 76935 TIP3 17557 TIP3 OH2 OT -0.834000 15.9994 0 + 76936 TIP3 17557 TIP3 H1 HT 0.417000 1.00800 0 + 76937 TIP3 17557 TIP3 H2 HT 0.417000 1.00800 0 + 76938 TIP3 17558 TIP3 OH2 OT -0.834000 15.9994 0 + 76939 TIP3 17558 TIP3 H1 HT 0.417000 1.00800 0 + 76940 TIP3 17558 TIP3 H2 HT 0.417000 1.00800 0 + 76941 TIP3 17559 TIP3 OH2 OT -0.834000 15.9994 0 + 76942 TIP3 17559 TIP3 H1 HT 0.417000 1.00800 0 + 76943 TIP3 17559 TIP3 H2 HT 0.417000 1.00800 0 + 76944 TIP3 17560 TIP3 OH2 OT -0.834000 15.9994 0 + 76945 TIP3 17560 TIP3 H1 HT 0.417000 1.00800 0 + 76946 TIP3 17560 TIP3 H2 HT 0.417000 1.00800 0 + 76947 TIP3 17561 TIP3 OH2 OT -0.834000 15.9994 0 + 76948 TIP3 17561 TIP3 H1 HT 0.417000 1.00800 0 + 76949 TIP3 17561 TIP3 H2 HT 0.417000 1.00800 0 + 76950 TIP3 17562 TIP3 OH2 OT -0.834000 15.9994 0 + 76951 TIP3 17562 TIP3 H1 HT 0.417000 1.00800 0 + 76952 TIP3 17562 TIP3 H2 HT 0.417000 1.00800 0 + 76953 TIP3 17563 TIP3 OH2 OT -0.834000 15.9994 0 + 76954 TIP3 17563 TIP3 H1 HT 0.417000 1.00800 0 + 76955 TIP3 17563 TIP3 H2 HT 0.417000 1.00800 0 + 76956 TIP3 17564 TIP3 OH2 OT -0.834000 15.9994 0 + 76957 TIP3 17564 TIP3 H1 HT 0.417000 1.00800 0 + 76958 TIP3 17564 TIP3 H2 HT 0.417000 1.00800 0 + 76959 TIP3 17565 TIP3 OH2 OT -0.834000 15.9994 0 + 76960 TIP3 17565 TIP3 H1 HT 0.417000 1.00800 0 + 76961 TIP3 17565 TIP3 H2 HT 0.417000 1.00800 0 + 76962 TIP3 17566 TIP3 OH2 OT -0.834000 15.9994 0 + 76963 TIP3 17566 TIP3 H1 HT 0.417000 1.00800 0 + 76964 TIP3 17566 TIP3 H2 HT 0.417000 1.00800 0 + 76965 TIP3 17567 TIP3 OH2 OT -0.834000 15.9994 0 + 76966 TIP3 17567 TIP3 H1 HT 0.417000 1.00800 0 + 76967 TIP3 17567 TIP3 H2 HT 0.417000 1.00800 0 + 76968 TIP3 17568 TIP3 OH2 OT -0.834000 15.9994 0 + 76969 TIP3 17568 TIP3 H1 HT 0.417000 1.00800 0 + 76970 TIP3 17568 TIP3 H2 HT 0.417000 1.00800 0 + 76971 TIP3 17569 TIP3 OH2 OT -0.834000 15.9994 0 + 76972 TIP3 17569 TIP3 H1 HT 0.417000 1.00800 0 + 76973 TIP3 17569 TIP3 H2 HT 0.417000 1.00800 0 + 76974 TIP3 17570 TIP3 OH2 OT -0.834000 15.9994 0 + 76975 TIP3 17570 TIP3 H1 HT 0.417000 1.00800 0 + 76976 TIP3 17570 TIP3 H2 HT 0.417000 1.00800 0 + 76977 TIP3 17571 TIP3 OH2 OT -0.834000 15.9994 0 + 76978 TIP3 17571 TIP3 H1 HT 0.417000 1.00800 0 + 76979 TIP3 17571 TIP3 H2 HT 0.417000 1.00800 0 + 76980 TIP3 17572 TIP3 OH2 OT -0.834000 15.9994 0 + 76981 TIP3 17572 TIP3 H1 HT 0.417000 1.00800 0 + 76982 TIP3 17572 TIP3 H2 HT 0.417000 1.00800 0 + 76983 TIP3 17573 TIP3 OH2 OT -0.834000 15.9994 0 + 76984 TIP3 17573 TIP3 H1 HT 0.417000 1.00800 0 + 76985 TIP3 17573 TIP3 H2 HT 0.417000 1.00800 0 + 76986 TIP3 17574 TIP3 OH2 OT -0.834000 15.9994 0 + 76987 TIP3 17574 TIP3 H1 HT 0.417000 1.00800 0 + 76988 TIP3 17574 TIP3 H2 HT 0.417000 1.00800 0 + 76989 TIP3 17575 TIP3 OH2 OT -0.834000 15.9994 0 + 76990 TIP3 17575 TIP3 H1 HT 0.417000 1.00800 0 + 76991 TIP3 17575 TIP3 H2 HT 0.417000 1.00800 0 + 76992 TIP3 17576 TIP3 OH2 OT -0.834000 15.9994 0 + 76993 TIP3 17576 TIP3 H1 HT 0.417000 1.00800 0 + 76994 TIP3 17576 TIP3 H2 HT 0.417000 1.00800 0 + 76995 TIP3 17577 TIP3 OH2 OT -0.834000 15.9994 0 + 76996 TIP3 17577 TIP3 H1 HT 0.417000 1.00800 0 + 76997 TIP3 17577 TIP3 H2 HT 0.417000 1.00800 0 + 76998 TIP3 17578 TIP3 OH2 OT -0.834000 15.9994 0 + 76999 TIP3 17578 TIP3 H1 HT 0.417000 1.00800 0 + 77000 TIP3 17578 TIP3 H2 HT 0.417000 1.00800 0 + 77001 TIP3 17579 TIP3 OH2 OT -0.834000 15.9994 0 + 77002 TIP3 17579 TIP3 H1 HT 0.417000 1.00800 0 + 77003 TIP3 17579 TIP3 H2 HT 0.417000 1.00800 0 + 77004 TIP3 17580 TIP3 OH2 OT -0.834000 15.9994 0 + 77005 TIP3 17580 TIP3 H1 HT 0.417000 1.00800 0 + 77006 TIP3 17580 TIP3 H2 HT 0.417000 1.00800 0 + 77007 TIP3 17581 TIP3 OH2 OT -0.834000 15.9994 0 + 77008 TIP3 17581 TIP3 H1 HT 0.417000 1.00800 0 + 77009 TIP3 17581 TIP3 H2 HT 0.417000 1.00800 0 + 77010 TIP3 17582 TIP3 OH2 OT -0.834000 15.9994 0 + 77011 TIP3 17582 TIP3 H1 HT 0.417000 1.00800 0 + 77012 TIP3 17582 TIP3 H2 HT 0.417000 1.00800 0 + 77013 TIP3 17583 TIP3 OH2 OT -0.834000 15.9994 0 + 77014 TIP3 17583 TIP3 H1 HT 0.417000 1.00800 0 + 77015 TIP3 17583 TIP3 H2 HT 0.417000 1.00800 0 + 77016 TIP3 17584 TIP3 OH2 OT -0.834000 15.9994 0 + 77017 TIP3 17584 TIP3 H1 HT 0.417000 1.00800 0 + 77018 TIP3 17584 TIP3 H2 HT 0.417000 1.00800 0 + 77019 TIP3 17585 TIP3 OH2 OT -0.834000 15.9994 0 + 77020 TIP3 17585 TIP3 H1 HT 0.417000 1.00800 0 + 77021 TIP3 17585 TIP3 H2 HT 0.417000 1.00800 0 + 77022 TIP3 17586 TIP3 OH2 OT -0.834000 15.9994 0 + 77023 TIP3 17586 TIP3 H1 HT 0.417000 1.00800 0 + 77024 TIP3 17586 TIP3 H2 HT 0.417000 1.00800 0 + 77025 TIP3 17587 TIP3 OH2 OT -0.834000 15.9994 0 + 77026 TIP3 17587 TIP3 H1 HT 0.417000 1.00800 0 + 77027 TIP3 17587 TIP3 H2 HT 0.417000 1.00800 0 + 77028 TIP3 17588 TIP3 OH2 OT -0.834000 15.9994 0 + 77029 TIP3 17588 TIP3 H1 HT 0.417000 1.00800 0 + 77030 TIP3 17588 TIP3 H2 HT 0.417000 1.00800 0 + 77031 TIP3 17589 TIP3 OH2 OT -0.834000 15.9994 0 + 77032 TIP3 17589 TIP3 H1 HT 0.417000 1.00800 0 + 77033 TIP3 17589 TIP3 H2 HT 0.417000 1.00800 0 + 77034 TIP3 17590 TIP3 OH2 OT -0.834000 15.9994 0 + 77035 TIP3 17590 TIP3 H1 HT 0.417000 1.00800 0 + 77036 TIP3 17590 TIP3 H2 HT 0.417000 1.00800 0 + 77037 TIP3 17591 TIP3 OH2 OT -0.834000 15.9994 0 + 77038 TIP3 17591 TIP3 H1 HT 0.417000 1.00800 0 + 77039 TIP3 17591 TIP3 H2 HT 0.417000 1.00800 0 + 77040 TIP3 17592 TIP3 OH2 OT -0.834000 15.9994 0 + 77041 TIP3 17592 TIP3 H1 HT 0.417000 1.00800 0 + 77042 TIP3 17592 TIP3 H2 HT 0.417000 1.00800 0 + 77043 TIP3 17593 TIP3 OH2 OT -0.834000 15.9994 0 + 77044 TIP3 17593 TIP3 H1 HT 0.417000 1.00800 0 + 77045 TIP3 17593 TIP3 H2 HT 0.417000 1.00800 0 + 77046 TIP3 17594 TIP3 OH2 OT -0.834000 15.9994 0 + 77047 TIP3 17594 TIP3 H1 HT 0.417000 1.00800 0 + 77048 TIP3 17594 TIP3 H2 HT 0.417000 1.00800 0 + 77049 TIP3 17595 TIP3 OH2 OT -0.834000 15.9994 0 + 77050 TIP3 17595 TIP3 H1 HT 0.417000 1.00800 0 + 77051 TIP3 17595 TIP3 H2 HT 0.417000 1.00800 0 + 77052 TIP3 17596 TIP3 OH2 OT -0.834000 15.9994 0 + 77053 TIP3 17596 TIP3 H1 HT 0.417000 1.00800 0 + 77054 TIP3 17596 TIP3 H2 HT 0.417000 1.00800 0 + 77055 TIP3 17597 TIP3 OH2 OT -0.834000 15.9994 0 + 77056 TIP3 17597 TIP3 H1 HT 0.417000 1.00800 0 + 77057 TIP3 17597 TIP3 H2 HT 0.417000 1.00800 0 + 77058 TIP3 17598 TIP3 OH2 OT -0.834000 15.9994 0 + 77059 TIP3 17598 TIP3 H1 HT 0.417000 1.00800 0 + 77060 TIP3 17598 TIP3 H2 HT 0.417000 1.00800 0 + 77061 TIP3 17599 TIP3 OH2 OT -0.834000 15.9994 0 + 77062 TIP3 17599 TIP3 H1 HT 0.417000 1.00800 0 + 77063 TIP3 17599 TIP3 H2 HT 0.417000 1.00800 0 + 77064 TIP3 17600 TIP3 OH2 OT -0.834000 15.9994 0 + 77065 TIP3 17600 TIP3 H1 HT 0.417000 1.00800 0 + 77066 TIP3 17600 TIP3 H2 HT 0.417000 1.00800 0 + 77067 TIP3 17601 TIP3 OH2 OT -0.834000 15.9994 0 + 77068 TIP3 17601 TIP3 H1 HT 0.417000 1.00800 0 + 77069 TIP3 17601 TIP3 H2 HT 0.417000 1.00800 0 + 77070 TIP3 17602 TIP3 OH2 OT -0.834000 15.9994 0 + 77071 TIP3 17602 TIP3 H1 HT 0.417000 1.00800 0 + 77072 TIP3 17602 TIP3 H2 HT 0.417000 1.00800 0 + 77073 TIP3 17603 TIP3 OH2 OT -0.834000 15.9994 0 + 77074 TIP3 17603 TIP3 H1 HT 0.417000 1.00800 0 + 77075 TIP3 17603 TIP3 H2 HT 0.417000 1.00800 0 + 77076 TIP3 17604 TIP3 OH2 OT -0.834000 15.9994 0 + 77077 TIP3 17604 TIP3 H1 HT 0.417000 1.00800 0 + 77078 TIP3 17604 TIP3 H2 HT 0.417000 1.00800 0 + 77079 TIP3 17605 TIP3 OH2 OT -0.834000 15.9994 0 + 77080 TIP3 17605 TIP3 H1 HT 0.417000 1.00800 0 + 77081 TIP3 17605 TIP3 H2 HT 0.417000 1.00800 0 + 77082 TIP3 17606 TIP3 OH2 OT -0.834000 15.9994 0 + 77083 TIP3 17606 TIP3 H1 HT 0.417000 1.00800 0 + 77084 TIP3 17606 TIP3 H2 HT 0.417000 1.00800 0 + 77085 TIP3 17607 TIP3 OH2 OT -0.834000 15.9994 0 + 77086 TIP3 17607 TIP3 H1 HT 0.417000 1.00800 0 + 77087 TIP3 17607 TIP3 H2 HT 0.417000 1.00800 0 + 77088 TIP3 17608 TIP3 OH2 OT -0.834000 15.9994 0 + 77089 TIP3 17608 TIP3 H1 HT 0.417000 1.00800 0 + 77090 TIP3 17608 TIP3 H2 HT 0.417000 1.00800 0 + 77091 TIP3 17609 TIP3 OH2 OT -0.834000 15.9994 0 + 77092 TIP3 17609 TIP3 H1 HT 0.417000 1.00800 0 + 77093 TIP3 17609 TIP3 H2 HT 0.417000 1.00800 0 + 77094 TIP3 17610 TIP3 OH2 OT -0.834000 15.9994 0 + 77095 TIP3 17610 TIP3 H1 HT 0.417000 1.00800 0 + 77096 TIP3 17610 TIP3 H2 HT 0.417000 1.00800 0 + 77097 TIP3 17611 TIP3 OH2 OT -0.834000 15.9994 0 + 77098 TIP3 17611 TIP3 H1 HT 0.417000 1.00800 0 + 77099 TIP3 17611 TIP3 H2 HT 0.417000 1.00800 0 + 77100 TIP3 17612 TIP3 OH2 OT -0.834000 15.9994 0 + 77101 TIP3 17612 TIP3 H1 HT 0.417000 1.00800 0 + 77102 TIP3 17612 TIP3 H2 HT 0.417000 1.00800 0 + 77103 TIP3 17613 TIP3 OH2 OT -0.834000 15.9994 0 + 77104 TIP3 17613 TIP3 H1 HT 0.417000 1.00800 0 + 77105 TIP3 17613 TIP3 H2 HT 0.417000 1.00800 0 + 77106 TIP3 17614 TIP3 OH2 OT -0.834000 15.9994 0 + 77107 TIP3 17614 TIP3 H1 HT 0.417000 1.00800 0 + 77108 TIP3 17614 TIP3 H2 HT 0.417000 1.00800 0 + 77109 TIP3 17615 TIP3 OH2 OT -0.834000 15.9994 0 + 77110 TIP3 17615 TIP3 H1 HT 0.417000 1.00800 0 + 77111 TIP3 17615 TIP3 H2 HT 0.417000 1.00800 0 + 77112 TIP3 17616 TIP3 OH2 OT -0.834000 15.9994 0 + 77113 TIP3 17616 TIP3 H1 HT 0.417000 1.00800 0 + 77114 TIP3 17616 TIP3 H2 HT 0.417000 1.00800 0 + 77115 TIP3 17617 TIP3 OH2 OT -0.834000 15.9994 0 + 77116 TIP3 17617 TIP3 H1 HT 0.417000 1.00800 0 + 77117 TIP3 17617 TIP3 H2 HT 0.417000 1.00800 0 + 77118 TIP3 17618 TIP3 OH2 OT -0.834000 15.9994 0 + 77119 TIP3 17618 TIP3 H1 HT 0.417000 1.00800 0 + 77120 TIP3 17618 TIP3 H2 HT 0.417000 1.00800 0 + 77121 TIP3 17619 TIP3 OH2 OT -0.834000 15.9994 0 + 77122 TIP3 17619 TIP3 H1 HT 0.417000 1.00800 0 + 77123 TIP3 17619 TIP3 H2 HT 0.417000 1.00800 0 + 77124 TIP3 17620 TIP3 OH2 OT -0.834000 15.9994 0 + 77125 TIP3 17620 TIP3 H1 HT 0.417000 1.00800 0 + 77126 TIP3 17620 TIP3 H2 HT 0.417000 1.00800 0 + 77127 TIP3 17621 TIP3 OH2 OT -0.834000 15.9994 0 + 77128 TIP3 17621 TIP3 H1 HT 0.417000 1.00800 0 + 77129 TIP3 17621 TIP3 H2 HT 0.417000 1.00800 0 + 77130 TIP3 17622 TIP3 OH2 OT -0.834000 15.9994 0 + 77131 TIP3 17622 TIP3 H1 HT 0.417000 1.00800 0 + 77132 TIP3 17622 TIP3 H2 HT 0.417000 1.00800 0 + 77133 TIP3 17623 TIP3 OH2 OT -0.834000 15.9994 0 + 77134 TIP3 17623 TIP3 H1 HT 0.417000 1.00800 0 + 77135 TIP3 17623 TIP3 H2 HT 0.417000 1.00800 0 + 77136 TIP3 17624 TIP3 OH2 OT -0.834000 15.9994 0 + 77137 TIP3 17624 TIP3 H1 HT 0.417000 1.00800 0 + 77138 TIP3 17624 TIP3 H2 HT 0.417000 1.00800 0 + 77139 TIP3 17625 TIP3 OH2 OT -0.834000 15.9994 0 + 77140 TIP3 17625 TIP3 H1 HT 0.417000 1.00800 0 + 77141 TIP3 17625 TIP3 H2 HT 0.417000 1.00800 0 + 77142 TIP3 17626 TIP3 OH2 OT -0.834000 15.9994 0 + 77143 TIP3 17626 TIP3 H1 HT 0.417000 1.00800 0 + 77144 TIP3 17626 TIP3 H2 HT 0.417000 1.00800 0 + 77145 TIP3 17627 TIP3 OH2 OT -0.834000 15.9994 0 + 77146 TIP3 17627 TIP3 H1 HT 0.417000 1.00800 0 + 77147 TIP3 17627 TIP3 H2 HT 0.417000 1.00800 0 + 77148 TIP3 17628 TIP3 OH2 OT -0.834000 15.9994 0 + 77149 TIP3 17628 TIP3 H1 HT 0.417000 1.00800 0 + 77150 TIP3 17628 TIP3 H2 HT 0.417000 1.00800 0 + 77151 TIP3 17629 TIP3 OH2 OT -0.834000 15.9994 0 + 77152 TIP3 17629 TIP3 H1 HT 0.417000 1.00800 0 + 77153 TIP3 17629 TIP3 H2 HT 0.417000 1.00800 0 + 77154 TIP3 17630 TIP3 OH2 OT -0.834000 15.9994 0 + 77155 TIP3 17630 TIP3 H1 HT 0.417000 1.00800 0 + 77156 TIP3 17630 TIP3 H2 HT 0.417000 1.00800 0 + 77157 TIP3 17631 TIP3 OH2 OT -0.834000 15.9994 0 + 77158 TIP3 17631 TIP3 H1 HT 0.417000 1.00800 0 + 77159 TIP3 17631 TIP3 H2 HT 0.417000 1.00800 0 + 77160 TIP3 17632 TIP3 OH2 OT -0.834000 15.9994 0 + 77161 TIP3 17632 TIP3 H1 HT 0.417000 1.00800 0 + 77162 TIP3 17632 TIP3 H2 HT 0.417000 1.00800 0 + 77163 TIP3 17633 TIP3 OH2 OT -0.834000 15.9994 0 + 77164 TIP3 17633 TIP3 H1 HT 0.417000 1.00800 0 + 77165 TIP3 17633 TIP3 H2 HT 0.417000 1.00800 0 + 77166 TIP3 17634 TIP3 OH2 OT -0.834000 15.9994 0 + 77167 TIP3 17634 TIP3 H1 HT 0.417000 1.00800 0 + 77168 TIP3 17634 TIP3 H2 HT 0.417000 1.00800 0 + 77169 TIP3 17635 TIP3 OH2 OT -0.834000 15.9994 0 + 77170 TIP3 17635 TIP3 H1 HT 0.417000 1.00800 0 + 77171 TIP3 17635 TIP3 H2 HT 0.417000 1.00800 0 + 77172 TIP3 17636 TIP3 OH2 OT -0.834000 15.9994 0 + 77173 TIP3 17636 TIP3 H1 HT 0.417000 1.00800 0 + 77174 TIP3 17636 TIP3 H2 HT 0.417000 1.00800 0 + 77175 TIP3 17637 TIP3 OH2 OT -0.834000 15.9994 0 + 77176 TIP3 17637 TIP3 H1 HT 0.417000 1.00800 0 + 77177 TIP3 17637 TIP3 H2 HT 0.417000 1.00800 0 + 77178 TIP3 17638 TIP3 OH2 OT -0.834000 15.9994 0 + 77179 TIP3 17638 TIP3 H1 HT 0.417000 1.00800 0 + 77180 TIP3 17638 TIP3 H2 HT 0.417000 1.00800 0 + 77181 TIP3 17639 TIP3 OH2 OT -0.834000 15.9994 0 + 77182 TIP3 17639 TIP3 H1 HT 0.417000 1.00800 0 + 77183 TIP3 17639 TIP3 H2 HT 0.417000 1.00800 0 + 77184 TIP3 17640 TIP3 OH2 OT -0.834000 15.9994 0 + 77185 TIP3 17640 TIP3 H1 HT 0.417000 1.00800 0 + 77186 TIP3 17640 TIP3 H2 HT 0.417000 1.00800 0 + 77187 TIP3 17641 TIP3 OH2 OT -0.834000 15.9994 0 + 77188 TIP3 17641 TIP3 H1 HT 0.417000 1.00800 0 + 77189 TIP3 17641 TIP3 H2 HT 0.417000 1.00800 0 + 77190 TIP3 17642 TIP3 OH2 OT -0.834000 15.9994 0 + 77191 TIP3 17642 TIP3 H1 HT 0.417000 1.00800 0 + 77192 TIP3 17642 TIP3 H2 HT 0.417000 1.00800 0 + 77193 TIP3 17643 TIP3 OH2 OT -0.834000 15.9994 0 + 77194 TIP3 17643 TIP3 H1 HT 0.417000 1.00800 0 + 77195 TIP3 17643 TIP3 H2 HT 0.417000 1.00800 0 + 77196 TIP3 17644 TIP3 OH2 OT -0.834000 15.9994 0 + 77197 TIP3 17644 TIP3 H1 HT 0.417000 1.00800 0 + 77198 TIP3 17644 TIP3 H2 HT 0.417000 1.00800 0 + 77199 TIP3 17645 TIP3 OH2 OT -0.834000 15.9994 0 + 77200 TIP3 17645 TIP3 H1 HT 0.417000 1.00800 0 + 77201 TIP3 17645 TIP3 H2 HT 0.417000 1.00800 0 + 77202 TIP3 17646 TIP3 OH2 OT -0.834000 15.9994 0 + 77203 TIP3 17646 TIP3 H1 HT 0.417000 1.00800 0 + 77204 TIP3 17646 TIP3 H2 HT 0.417000 1.00800 0 + 77205 TIP3 17647 TIP3 OH2 OT -0.834000 15.9994 0 + 77206 TIP3 17647 TIP3 H1 HT 0.417000 1.00800 0 + 77207 TIP3 17647 TIP3 H2 HT 0.417000 1.00800 0 + 77208 TIP3 17648 TIP3 OH2 OT -0.834000 15.9994 0 + 77209 TIP3 17648 TIP3 H1 HT 0.417000 1.00800 0 + 77210 TIP3 17648 TIP3 H2 HT 0.417000 1.00800 0 + 77211 TIP3 17649 TIP3 OH2 OT -0.834000 15.9994 0 + 77212 TIP3 17649 TIP3 H1 HT 0.417000 1.00800 0 + 77213 TIP3 17649 TIP3 H2 HT 0.417000 1.00800 0 + 77214 TIP3 17650 TIP3 OH2 OT -0.834000 15.9994 0 + 77215 TIP3 17650 TIP3 H1 HT 0.417000 1.00800 0 + 77216 TIP3 17650 TIP3 H2 HT 0.417000 1.00800 0 + 77217 TIP3 17651 TIP3 OH2 OT -0.834000 15.9994 0 + 77218 TIP3 17651 TIP3 H1 HT 0.417000 1.00800 0 + 77219 TIP3 17651 TIP3 H2 HT 0.417000 1.00800 0 + 77220 TIP3 17652 TIP3 OH2 OT -0.834000 15.9994 0 + 77221 TIP3 17652 TIP3 H1 HT 0.417000 1.00800 0 + 77222 TIP3 17652 TIP3 H2 HT 0.417000 1.00800 0 + 77223 TIP3 17653 TIP3 OH2 OT -0.834000 15.9994 0 + 77224 TIP3 17653 TIP3 H1 HT 0.417000 1.00800 0 + 77225 TIP3 17653 TIP3 H2 HT 0.417000 1.00800 0 + 77226 TIP3 17654 TIP3 OH2 OT -0.834000 15.9994 0 + 77227 TIP3 17654 TIP3 H1 HT 0.417000 1.00800 0 + 77228 TIP3 17654 TIP3 H2 HT 0.417000 1.00800 0 + 77229 TIP3 17655 TIP3 OH2 OT -0.834000 15.9994 0 + 77230 TIP3 17655 TIP3 H1 HT 0.417000 1.00800 0 + 77231 TIP3 17655 TIP3 H2 HT 0.417000 1.00800 0 + 77232 TIP3 17656 TIP3 OH2 OT -0.834000 15.9994 0 + 77233 TIP3 17656 TIP3 H1 HT 0.417000 1.00800 0 + 77234 TIP3 17656 TIP3 H2 HT 0.417000 1.00800 0 + 77235 TIP3 17657 TIP3 OH2 OT -0.834000 15.9994 0 + 77236 TIP3 17657 TIP3 H1 HT 0.417000 1.00800 0 + 77237 TIP3 17657 TIP3 H2 HT 0.417000 1.00800 0 + 77238 TIP3 17658 TIP3 OH2 OT -0.834000 15.9994 0 + 77239 TIP3 17658 TIP3 H1 HT 0.417000 1.00800 0 + 77240 TIP3 17658 TIP3 H2 HT 0.417000 1.00800 0 + 77241 TIP3 17659 TIP3 OH2 OT -0.834000 15.9994 0 + 77242 TIP3 17659 TIP3 H1 HT 0.417000 1.00800 0 + 77243 TIP3 17659 TIP3 H2 HT 0.417000 1.00800 0 + 77244 TIP3 17660 TIP3 OH2 OT -0.834000 15.9994 0 + 77245 TIP3 17660 TIP3 H1 HT 0.417000 1.00800 0 + 77246 TIP3 17660 TIP3 H2 HT 0.417000 1.00800 0 + 77247 TIP3 17661 TIP3 OH2 OT -0.834000 15.9994 0 + 77248 TIP3 17661 TIP3 H1 HT 0.417000 1.00800 0 + 77249 TIP3 17661 TIP3 H2 HT 0.417000 1.00800 0 + 77250 TIP3 17662 TIP3 OH2 OT -0.834000 15.9994 0 + 77251 TIP3 17662 TIP3 H1 HT 0.417000 1.00800 0 + 77252 TIP3 17662 TIP3 H2 HT 0.417000 1.00800 0 + 77253 TIP3 17663 TIP3 OH2 OT -0.834000 15.9994 0 + 77254 TIP3 17663 TIP3 H1 HT 0.417000 1.00800 0 + 77255 TIP3 17663 TIP3 H2 HT 0.417000 1.00800 0 + 77256 TIP3 17664 TIP3 OH2 OT -0.834000 15.9994 0 + 77257 TIP3 17664 TIP3 H1 HT 0.417000 1.00800 0 + 77258 TIP3 17664 TIP3 H2 HT 0.417000 1.00800 0 + 77259 TIP3 17665 TIP3 OH2 OT -0.834000 15.9994 0 + 77260 TIP3 17665 TIP3 H1 HT 0.417000 1.00800 0 + 77261 TIP3 17665 TIP3 H2 HT 0.417000 1.00800 0 + 77262 TIP3 17666 TIP3 OH2 OT -0.834000 15.9994 0 + 77263 TIP3 17666 TIP3 H1 HT 0.417000 1.00800 0 + 77264 TIP3 17666 TIP3 H2 HT 0.417000 1.00800 0 + 77265 TIP3 17667 TIP3 OH2 OT -0.834000 15.9994 0 + 77266 TIP3 17667 TIP3 H1 HT 0.417000 1.00800 0 + 77267 TIP3 17667 TIP3 H2 HT 0.417000 1.00800 0 + 77268 TIP3 17668 TIP3 OH2 OT -0.834000 15.9994 0 + 77269 TIP3 17668 TIP3 H1 HT 0.417000 1.00800 0 + 77270 TIP3 17668 TIP3 H2 HT 0.417000 1.00800 0 + 77271 TIP3 17669 TIP3 OH2 OT -0.834000 15.9994 0 + 77272 TIP3 17669 TIP3 H1 HT 0.417000 1.00800 0 + 77273 TIP3 17669 TIP3 H2 HT 0.417000 1.00800 0 + 77274 TIP3 17670 TIP3 OH2 OT -0.834000 15.9994 0 + 77275 TIP3 17670 TIP3 H1 HT 0.417000 1.00800 0 + 77276 TIP3 17670 TIP3 H2 HT 0.417000 1.00800 0 + 77277 TIP3 17671 TIP3 OH2 OT -0.834000 15.9994 0 + 77278 TIP3 17671 TIP3 H1 HT 0.417000 1.00800 0 + 77279 TIP3 17671 TIP3 H2 HT 0.417000 1.00800 0 + 77280 TIP3 17672 TIP3 OH2 OT -0.834000 15.9994 0 + 77281 TIP3 17672 TIP3 H1 HT 0.417000 1.00800 0 + 77282 TIP3 17672 TIP3 H2 HT 0.417000 1.00800 0 + 77283 TIP3 17673 TIP3 OH2 OT -0.834000 15.9994 0 + 77284 TIP3 17673 TIP3 H1 HT 0.417000 1.00800 0 + 77285 TIP3 17673 TIP3 H2 HT 0.417000 1.00800 0 + 77286 TIP3 17674 TIP3 OH2 OT -0.834000 15.9994 0 + 77287 TIP3 17674 TIP3 H1 HT 0.417000 1.00800 0 + 77288 TIP3 17674 TIP3 H2 HT 0.417000 1.00800 0 + 77289 TIP3 17675 TIP3 OH2 OT -0.834000 15.9994 0 + 77290 TIP3 17675 TIP3 H1 HT 0.417000 1.00800 0 + 77291 TIP3 17675 TIP3 H2 HT 0.417000 1.00800 0 + 77292 TIP3 17676 TIP3 OH2 OT -0.834000 15.9994 0 + 77293 TIP3 17676 TIP3 H1 HT 0.417000 1.00800 0 + 77294 TIP3 17676 TIP3 H2 HT 0.417000 1.00800 0 + 77295 TIP3 17677 TIP3 OH2 OT -0.834000 15.9994 0 + 77296 TIP3 17677 TIP3 H1 HT 0.417000 1.00800 0 + 77297 TIP3 17677 TIP3 H2 HT 0.417000 1.00800 0 + 77298 TIP3 17678 TIP3 OH2 OT -0.834000 15.9994 0 + 77299 TIP3 17678 TIP3 H1 HT 0.417000 1.00800 0 + 77300 TIP3 17678 TIP3 H2 HT 0.417000 1.00800 0 + 77301 TIP3 17679 TIP3 OH2 OT -0.834000 15.9994 0 + 77302 TIP3 17679 TIP3 H1 HT 0.417000 1.00800 0 + 77303 TIP3 17679 TIP3 H2 HT 0.417000 1.00800 0 + 77304 TIP3 17680 TIP3 OH2 OT -0.834000 15.9994 0 + 77305 TIP3 17680 TIP3 H1 HT 0.417000 1.00800 0 + 77306 TIP3 17680 TIP3 H2 HT 0.417000 1.00800 0 + 77307 TIP3 17681 TIP3 OH2 OT -0.834000 15.9994 0 + 77308 TIP3 17681 TIP3 H1 HT 0.417000 1.00800 0 + 77309 TIP3 17681 TIP3 H2 HT 0.417000 1.00800 0 + 77310 TIP3 17682 TIP3 OH2 OT -0.834000 15.9994 0 + 77311 TIP3 17682 TIP3 H1 HT 0.417000 1.00800 0 + 77312 TIP3 17682 TIP3 H2 HT 0.417000 1.00800 0 + 77313 TIP3 17683 TIP3 OH2 OT -0.834000 15.9994 0 + 77314 TIP3 17683 TIP3 H1 HT 0.417000 1.00800 0 + 77315 TIP3 17683 TIP3 H2 HT 0.417000 1.00800 0 + 77316 TIP3 17684 TIP3 OH2 OT -0.834000 15.9994 0 + 77317 TIP3 17684 TIP3 H1 HT 0.417000 1.00800 0 + 77318 TIP3 17684 TIP3 H2 HT 0.417000 1.00800 0 + 77319 TIP3 17685 TIP3 OH2 OT -0.834000 15.9994 0 + 77320 TIP3 17685 TIP3 H1 HT 0.417000 1.00800 0 + 77321 TIP3 17685 TIP3 H2 HT 0.417000 1.00800 0 + 77322 TIP3 17686 TIP3 OH2 OT -0.834000 15.9994 0 + 77323 TIP3 17686 TIP3 H1 HT 0.417000 1.00800 0 + 77324 TIP3 17686 TIP3 H2 HT 0.417000 1.00800 0 + 77325 TIP3 17687 TIP3 OH2 OT -0.834000 15.9994 0 + 77326 TIP3 17687 TIP3 H1 HT 0.417000 1.00800 0 + 77327 TIP3 17687 TIP3 H2 HT 0.417000 1.00800 0 + 77328 TIP3 17688 TIP3 OH2 OT -0.834000 15.9994 0 + 77329 TIP3 17688 TIP3 H1 HT 0.417000 1.00800 0 + 77330 TIP3 17688 TIP3 H2 HT 0.417000 1.00800 0 + 77331 TIP3 17689 TIP3 OH2 OT -0.834000 15.9994 0 + 77332 TIP3 17689 TIP3 H1 HT 0.417000 1.00800 0 + 77333 TIP3 17689 TIP3 H2 HT 0.417000 1.00800 0 + 77334 TIP3 17690 TIP3 OH2 OT -0.834000 15.9994 0 + 77335 TIP3 17690 TIP3 H1 HT 0.417000 1.00800 0 + 77336 TIP3 17690 TIP3 H2 HT 0.417000 1.00800 0 + 77337 TIP3 17691 TIP3 OH2 OT -0.834000 15.9994 0 + 77338 TIP3 17691 TIP3 H1 HT 0.417000 1.00800 0 + 77339 TIP3 17691 TIP3 H2 HT 0.417000 1.00800 0 + 77340 TIP3 17692 TIP3 OH2 OT -0.834000 15.9994 0 + 77341 TIP3 17692 TIP3 H1 HT 0.417000 1.00800 0 + 77342 TIP3 17692 TIP3 H2 HT 0.417000 1.00800 0 + 77343 TIP3 17693 TIP3 OH2 OT -0.834000 15.9994 0 + 77344 TIP3 17693 TIP3 H1 HT 0.417000 1.00800 0 + 77345 TIP3 17693 TIP3 H2 HT 0.417000 1.00800 0 + 77346 TIP3 17694 TIP3 OH2 OT -0.834000 15.9994 0 + 77347 TIP3 17694 TIP3 H1 HT 0.417000 1.00800 0 + 77348 TIP3 17694 TIP3 H2 HT 0.417000 1.00800 0 + 77349 TIP3 17695 TIP3 OH2 OT -0.834000 15.9994 0 + 77350 TIP3 17695 TIP3 H1 HT 0.417000 1.00800 0 + 77351 TIP3 17695 TIP3 H2 HT 0.417000 1.00800 0 + 77352 TIP3 17696 TIP3 OH2 OT -0.834000 15.9994 0 + 77353 TIP3 17696 TIP3 H1 HT 0.417000 1.00800 0 + 77354 TIP3 17696 TIP3 H2 HT 0.417000 1.00800 0 + 77355 TIP3 17697 TIP3 OH2 OT -0.834000 15.9994 0 + 77356 TIP3 17697 TIP3 H1 HT 0.417000 1.00800 0 + 77357 TIP3 17697 TIP3 H2 HT 0.417000 1.00800 0 + 77358 TIP3 17698 TIP3 OH2 OT -0.834000 15.9994 0 + 77359 TIP3 17698 TIP3 H1 HT 0.417000 1.00800 0 + 77360 TIP3 17698 TIP3 H2 HT 0.417000 1.00800 0 + 77361 TIP3 17699 TIP3 OH2 OT -0.834000 15.9994 0 + 77362 TIP3 17699 TIP3 H1 HT 0.417000 1.00800 0 + 77363 TIP3 17699 TIP3 H2 HT 0.417000 1.00800 0 + 77364 TIP3 17700 TIP3 OH2 OT -0.834000 15.9994 0 + 77365 TIP3 17700 TIP3 H1 HT 0.417000 1.00800 0 + 77366 TIP3 17700 TIP3 H2 HT 0.417000 1.00800 0 + 77367 TIP3 17701 TIP3 OH2 OT -0.834000 15.9994 0 + 77368 TIP3 17701 TIP3 H1 HT 0.417000 1.00800 0 + 77369 TIP3 17701 TIP3 H2 HT 0.417000 1.00800 0 + 77370 TIP3 17702 TIP3 OH2 OT -0.834000 15.9994 0 + 77371 TIP3 17702 TIP3 H1 HT 0.417000 1.00800 0 + 77372 TIP3 17702 TIP3 H2 HT 0.417000 1.00800 0 + 77373 TIP3 17703 TIP3 OH2 OT -0.834000 15.9994 0 + 77374 TIP3 17703 TIP3 H1 HT 0.417000 1.00800 0 + 77375 TIP3 17703 TIP3 H2 HT 0.417000 1.00800 0 + 77376 TIP3 17704 TIP3 OH2 OT -0.834000 15.9994 0 + 77377 TIP3 17704 TIP3 H1 HT 0.417000 1.00800 0 + 77378 TIP3 17704 TIP3 H2 HT 0.417000 1.00800 0 + 77379 TIP3 17705 TIP3 OH2 OT -0.834000 15.9994 0 + 77380 TIP3 17705 TIP3 H1 HT 0.417000 1.00800 0 + 77381 TIP3 17705 TIP3 H2 HT 0.417000 1.00800 0 + 77382 TIP3 17706 TIP3 OH2 OT -0.834000 15.9994 0 + 77383 TIP3 17706 TIP3 H1 HT 0.417000 1.00800 0 + 77384 TIP3 17706 TIP3 H2 HT 0.417000 1.00800 0 + 77385 TIP3 17707 TIP3 OH2 OT -0.834000 15.9994 0 + 77386 TIP3 17707 TIP3 H1 HT 0.417000 1.00800 0 + 77387 TIP3 17707 TIP3 H2 HT 0.417000 1.00800 0 + 77388 TIP3 17708 TIP3 OH2 OT -0.834000 15.9994 0 + 77389 TIP3 17708 TIP3 H1 HT 0.417000 1.00800 0 + 77390 TIP3 17708 TIP3 H2 HT 0.417000 1.00800 0 + 77391 TIP3 17709 TIP3 OH2 OT -0.834000 15.9994 0 + 77392 TIP3 17709 TIP3 H1 HT 0.417000 1.00800 0 + 77393 TIP3 17709 TIP3 H2 HT 0.417000 1.00800 0 + 77394 TIP3 17710 TIP3 OH2 OT -0.834000 15.9994 0 + 77395 TIP3 17710 TIP3 H1 HT 0.417000 1.00800 0 + 77396 TIP3 17710 TIP3 H2 HT 0.417000 1.00800 0 + 77397 TIP3 17711 TIP3 OH2 OT -0.834000 15.9994 0 + 77398 TIP3 17711 TIP3 H1 HT 0.417000 1.00800 0 + 77399 TIP3 17711 TIP3 H2 HT 0.417000 1.00800 0 + 77400 TIP3 17712 TIP3 OH2 OT -0.834000 15.9994 0 + 77401 TIP3 17712 TIP3 H1 HT 0.417000 1.00800 0 + 77402 TIP3 17712 TIP3 H2 HT 0.417000 1.00800 0 + 77403 TIP3 17713 TIP3 OH2 OT -0.834000 15.9994 0 + 77404 TIP3 17713 TIP3 H1 HT 0.417000 1.00800 0 + 77405 TIP3 17713 TIP3 H2 HT 0.417000 1.00800 0 + 77406 TIP3 17714 TIP3 OH2 OT -0.834000 15.9994 0 + 77407 TIP3 17714 TIP3 H1 HT 0.417000 1.00800 0 + 77408 TIP3 17714 TIP3 H2 HT 0.417000 1.00800 0 + 77409 TIP3 17715 TIP3 OH2 OT -0.834000 15.9994 0 + 77410 TIP3 17715 TIP3 H1 HT 0.417000 1.00800 0 + 77411 TIP3 17715 TIP3 H2 HT 0.417000 1.00800 0 + 77412 TIP3 17716 TIP3 OH2 OT -0.834000 15.9994 0 + 77413 TIP3 17716 TIP3 H1 HT 0.417000 1.00800 0 + 77414 TIP3 17716 TIP3 H2 HT 0.417000 1.00800 0 + 77415 TIP3 17717 TIP3 OH2 OT -0.834000 15.9994 0 + 77416 TIP3 17717 TIP3 H1 HT 0.417000 1.00800 0 + 77417 TIP3 17717 TIP3 H2 HT 0.417000 1.00800 0 + 77418 TIP3 17718 TIP3 OH2 OT -0.834000 15.9994 0 + 77419 TIP3 17718 TIP3 H1 HT 0.417000 1.00800 0 + 77420 TIP3 17718 TIP3 H2 HT 0.417000 1.00800 0 + 77421 TIP3 17719 TIP3 OH2 OT -0.834000 15.9994 0 + 77422 TIP3 17719 TIP3 H1 HT 0.417000 1.00800 0 + 77423 TIP3 17719 TIP3 H2 HT 0.417000 1.00800 0 + 77424 TIP3 17720 TIP3 OH2 OT -0.834000 15.9994 0 + 77425 TIP3 17720 TIP3 H1 HT 0.417000 1.00800 0 + 77426 TIP3 17720 TIP3 H2 HT 0.417000 1.00800 0 + 77427 TIP3 17721 TIP3 OH2 OT -0.834000 15.9994 0 + 77428 TIP3 17721 TIP3 H1 HT 0.417000 1.00800 0 + 77429 TIP3 17721 TIP3 H2 HT 0.417000 1.00800 0 + 77430 TIP3 17722 TIP3 OH2 OT -0.834000 15.9994 0 + 77431 TIP3 17722 TIP3 H1 HT 0.417000 1.00800 0 + 77432 TIP3 17722 TIP3 H2 HT 0.417000 1.00800 0 + 77433 TIP3 17723 TIP3 OH2 OT -0.834000 15.9994 0 + 77434 TIP3 17723 TIP3 H1 HT 0.417000 1.00800 0 + 77435 TIP3 17723 TIP3 H2 HT 0.417000 1.00800 0 + 77436 TIP3 17724 TIP3 OH2 OT -0.834000 15.9994 0 + 77437 TIP3 17724 TIP3 H1 HT 0.417000 1.00800 0 + 77438 TIP3 17724 TIP3 H2 HT 0.417000 1.00800 0 + 77439 TIP3 17725 TIP3 OH2 OT -0.834000 15.9994 0 + 77440 TIP3 17725 TIP3 H1 HT 0.417000 1.00800 0 + 77441 TIP3 17725 TIP3 H2 HT 0.417000 1.00800 0 + 77442 TIP3 17726 TIP3 OH2 OT -0.834000 15.9994 0 + 77443 TIP3 17726 TIP3 H1 HT 0.417000 1.00800 0 + 77444 TIP3 17726 TIP3 H2 HT 0.417000 1.00800 0 + 77445 TIP3 17727 TIP3 OH2 OT -0.834000 15.9994 0 + 77446 TIP3 17727 TIP3 H1 HT 0.417000 1.00800 0 + 77447 TIP3 17727 TIP3 H2 HT 0.417000 1.00800 0 + 77448 TIP3 17728 TIP3 OH2 OT -0.834000 15.9994 0 + 77449 TIP3 17728 TIP3 H1 HT 0.417000 1.00800 0 + 77450 TIP3 17728 TIP3 H2 HT 0.417000 1.00800 0 + 77451 TIP3 17729 TIP3 OH2 OT -0.834000 15.9994 0 + 77452 TIP3 17729 TIP3 H1 HT 0.417000 1.00800 0 + 77453 TIP3 17729 TIP3 H2 HT 0.417000 1.00800 0 + 77454 TIP3 17730 TIP3 OH2 OT -0.834000 15.9994 0 + 77455 TIP3 17730 TIP3 H1 HT 0.417000 1.00800 0 + 77456 TIP3 17730 TIP3 H2 HT 0.417000 1.00800 0 + 77457 TIP3 17731 TIP3 OH2 OT -0.834000 15.9994 0 + 77458 TIP3 17731 TIP3 H1 HT 0.417000 1.00800 0 + 77459 TIP3 17731 TIP3 H2 HT 0.417000 1.00800 0 + 77460 TIP3 17732 TIP3 OH2 OT -0.834000 15.9994 0 + 77461 TIP3 17732 TIP3 H1 HT 0.417000 1.00800 0 + 77462 TIP3 17732 TIP3 H2 HT 0.417000 1.00800 0 + 77463 TIP3 17733 TIP3 OH2 OT -0.834000 15.9994 0 + 77464 TIP3 17733 TIP3 H1 HT 0.417000 1.00800 0 + 77465 TIP3 17733 TIP3 H2 HT 0.417000 1.00800 0 + 77466 TIP3 17734 TIP3 OH2 OT -0.834000 15.9994 0 + 77467 TIP3 17734 TIP3 H1 HT 0.417000 1.00800 0 + 77468 TIP3 17734 TIP3 H2 HT 0.417000 1.00800 0 + 77469 TIP3 17735 TIP3 OH2 OT -0.834000 15.9994 0 + 77470 TIP3 17735 TIP3 H1 HT 0.417000 1.00800 0 + 77471 TIP3 17735 TIP3 H2 HT 0.417000 1.00800 0 + 77472 TIP3 17736 TIP3 OH2 OT -0.834000 15.9994 0 + 77473 TIP3 17736 TIP3 H1 HT 0.417000 1.00800 0 + 77474 TIP3 17736 TIP3 H2 HT 0.417000 1.00800 0 + 77475 TIP3 17737 TIP3 OH2 OT -0.834000 15.9994 0 + 77476 TIP3 17737 TIP3 H1 HT 0.417000 1.00800 0 + 77477 TIP3 17737 TIP3 H2 HT 0.417000 1.00800 0 + 77478 TIP3 17738 TIP3 OH2 OT -0.834000 15.9994 0 + 77479 TIP3 17738 TIP3 H1 HT 0.417000 1.00800 0 + 77480 TIP3 17738 TIP3 H2 HT 0.417000 1.00800 0 + 77481 TIP3 17739 TIP3 OH2 OT -0.834000 15.9994 0 + 77482 TIP3 17739 TIP3 H1 HT 0.417000 1.00800 0 + 77483 TIP3 17739 TIP3 H2 HT 0.417000 1.00800 0 + 77484 TIP3 17740 TIP3 OH2 OT -0.834000 15.9994 0 + 77485 TIP3 17740 TIP3 H1 HT 0.417000 1.00800 0 + 77486 TIP3 17740 TIP3 H2 HT 0.417000 1.00800 0 + 77487 TIP3 17741 TIP3 OH2 OT -0.834000 15.9994 0 + 77488 TIP3 17741 TIP3 H1 HT 0.417000 1.00800 0 + 77489 TIP3 17741 TIP3 H2 HT 0.417000 1.00800 0 + 77490 TIP3 17742 TIP3 OH2 OT -0.834000 15.9994 0 + 77491 TIP3 17742 TIP3 H1 HT 0.417000 1.00800 0 + 77492 TIP3 17742 TIP3 H2 HT 0.417000 1.00800 0 + 77493 TIP3 17743 TIP3 OH2 OT -0.834000 15.9994 0 + 77494 TIP3 17743 TIP3 H1 HT 0.417000 1.00800 0 + 77495 TIP3 17743 TIP3 H2 HT 0.417000 1.00800 0 + 77496 TIP3 17744 TIP3 OH2 OT -0.834000 15.9994 0 + 77497 TIP3 17744 TIP3 H1 HT 0.417000 1.00800 0 + 77498 TIP3 17744 TIP3 H2 HT 0.417000 1.00800 0 + 77499 TIP3 17745 TIP3 OH2 OT -0.834000 15.9994 0 + 77500 TIP3 17745 TIP3 H1 HT 0.417000 1.00800 0 + 77501 TIP3 17745 TIP3 H2 HT 0.417000 1.00800 0 + 77502 TIP3 17746 TIP3 OH2 OT -0.834000 15.9994 0 + 77503 TIP3 17746 TIP3 H1 HT 0.417000 1.00800 0 + 77504 TIP3 17746 TIP3 H2 HT 0.417000 1.00800 0 + 77505 TIP3 17747 TIP3 OH2 OT -0.834000 15.9994 0 + 77506 TIP3 17747 TIP3 H1 HT 0.417000 1.00800 0 + 77507 TIP3 17747 TIP3 H2 HT 0.417000 1.00800 0 + 77508 TIP3 17748 TIP3 OH2 OT -0.834000 15.9994 0 + 77509 TIP3 17748 TIP3 H1 HT 0.417000 1.00800 0 + 77510 TIP3 17748 TIP3 H2 HT 0.417000 1.00800 0 + 77511 TIP3 17749 TIP3 OH2 OT -0.834000 15.9994 0 + 77512 TIP3 17749 TIP3 H1 HT 0.417000 1.00800 0 + 77513 TIP3 17749 TIP3 H2 HT 0.417000 1.00800 0 + 77514 TIP3 17750 TIP3 OH2 OT -0.834000 15.9994 0 + 77515 TIP3 17750 TIP3 H1 HT 0.417000 1.00800 0 + 77516 TIP3 17750 TIP3 H2 HT 0.417000 1.00800 0 + 77517 TIP3 17751 TIP3 OH2 OT -0.834000 15.9994 0 + 77518 TIP3 17751 TIP3 H1 HT 0.417000 1.00800 0 + 77519 TIP3 17751 TIP3 H2 HT 0.417000 1.00800 0 + 77520 TIP3 17752 TIP3 OH2 OT -0.834000 15.9994 0 + 77521 TIP3 17752 TIP3 H1 HT 0.417000 1.00800 0 + 77522 TIP3 17752 TIP3 H2 HT 0.417000 1.00800 0 + 77523 TIP3 17753 TIP3 OH2 OT -0.834000 15.9994 0 + 77524 TIP3 17753 TIP3 H1 HT 0.417000 1.00800 0 + 77525 TIP3 17753 TIP3 H2 HT 0.417000 1.00800 0 + 77526 TIP3 17754 TIP3 OH2 OT -0.834000 15.9994 0 + 77527 TIP3 17754 TIP3 H1 HT 0.417000 1.00800 0 + 77528 TIP3 17754 TIP3 H2 HT 0.417000 1.00800 0 + 77529 TIP3 17755 TIP3 OH2 OT -0.834000 15.9994 0 + 77530 TIP3 17755 TIP3 H1 HT 0.417000 1.00800 0 + 77531 TIP3 17755 TIP3 H2 HT 0.417000 1.00800 0 + 77532 TIP3 17756 TIP3 OH2 OT -0.834000 15.9994 0 + 77533 TIP3 17756 TIP3 H1 HT 0.417000 1.00800 0 + 77534 TIP3 17756 TIP3 H2 HT 0.417000 1.00800 0 + 77535 TIP3 17757 TIP3 OH2 OT -0.834000 15.9994 0 + 77536 TIP3 17757 TIP3 H1 HT 0.417000 1.00800 0 + 77537 TIP3 17757 TIP3 H2 HT 0.417000 1.00800 0 + 77538 TIP3 17758 TIP3 OH2 OT -0.834000 15.9994 0 + 77539 TIP3 17758 TIP3 H1 HT 0.417000 1.00800 0 + 77540 TIP3 17758 TIP3 H2 HT 0.417000 1.00800 0 + 77541 TIP3 17759 TIP3 OH2 OT -0.834000 15.9994 0 + 77542 TIP3 17759 TIP3 H1 HT 0.417000 1.00800 0 + 77543 TIP3 17759 TIP3 H2 HT 0.417000 1.00800 0 + 77544 TIP3 17760 TIP3 OH2 OT -0.834000 15.9994 0 + 77545 TIP3 17760 TIP3 H1 HT 0.417000 1.00800 0 + 77546 TIP3 17760 TIP3 H2 HT 0.417000 1.00800 0 + 77547 TIP3 17761 TIP3 OH2 OT -0.834000 15.9994 0 + 77548 TIP3 17761 TIP3 H1 HT 0.417000 1.00800 0 + 77549 TIP3 17761 TIP3 H2 HT 0.417000 1.00800 0 + 77550 TIP3 17762 TIP3 OH2 OT -0.834000 15.9994 0 + 77551 TIP3 17762 TIP3 H1 HT 0.417000 1.00800 0 + 77552 TIP3 17762 TIP3 H2 HT 0.417000 1.00800 0 + 77553 TIP3 17763 TIP3 OH2 OT -0.834000 15.9994 0 + 77554 TIP3 17763 TIP3 H1 HT 0.417000 1.00800 0 + 77555 TIP3 17763 TIP3 H2 HT 0.417000 1.00800 0 + 77556 TIP3 17764 TIP3 OH2 OT -0.834000 15.9994 0 + 77557 TIP3 17764 TIP3 H1 HT 0.417000 1.00800 0 + 77558 TIP3 17764 TIP3 H2 HT 0.417000 1.00800 0 + 77559 TIP3 17765 TIP3 OH2 OT -0.834000 15.9994 0 + 77560 TIP3 17765 TIP3 H1 HT 0.417000 1.00800 0 + 77561 TIP3 17765 TIP3 H2 HT 0.417000 1.00800 0 + 77562 TIP3 17766 TIP3 OH2 OT -0.834000 15.9994 0 + 77563 TIP3 17766 TIP3 H1 HT 0.417000 1.00800 0 + 77564 TIP3 17766 TIP3 H2 HT 0.417000 1.00800 0 + 77565 TIP3 17767 TIP3 OH2 OT -0.834000 15.9994 0 + 77566 TIP3 17767 TIP3 H1 HT 0.417000 1.00800 0 + 77567 TIP3 17767 TIP3 H2 HT 0.417000 1.00800 0 + 77568 TIP3 17768 TIP3 OH2 OT -0.834000 15.9994 0 + 77569 TIP3 17768 TIP3 H1 HT 0.417000 1.00800 0 + 77570 TIP3 17768 TIP3 H2 HT 0.417000 1.00800 0 + 77571 TIP3 17769 TIP3 OH2 OT -0.834000 15.9994 0 + 77572 TIP3 17769 TIP3 H1 HT 0.417000 1.00800 0 + 77573 TIP3 17769 TIP3 H2 HT 0.417000 1.00800 0 + 77574 TIP3 17770 TIP3 OH2 OT -0.834000 15.9994 0 + 77575 TIP3 17770 TIP3 H1 HT 0.417000 1.00800 0 + 77576 TIP3 17770 TIP3 H2 HT 0.417000 1.00800 0 + 77577 TIP3 17771 TIP3 OH2 OT -0.834000 15.9994 0 + 77578 TIP3 17771 TIP3 H1 HT 0.417000 1.00800 0 + 77579 TIP3 17771 TIP3 H2 HT 0.417000 1.00800 0 + 77580 TIP3 17772 TIP3 OH2 OT 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0.417000 1.00800 0 + 77601 TIP3 17779 TIP3 OH2 OT -0.834000 15.9994 0 + 77602 TIP3 17779 TIP3 H1 HT 0.417000 1.00800 0 + 77603 TIP3 17779 TIP3 H2 HT 0.417000 1.00800 0 + 77604 TIP3 17780 TIP3 OH2 OT -0.834000 15.9994 0 + 77605 TIP3 17780 TIP3 H1 HT 0.417000 1.00800 0 + 77606 TIP3 17780 TIP3 H2 HT 0.417000 1.00800 0 + 77607 TIP3 17781 TIP3 OH2 OT -0.834000 15.9994 0 + 77608 TIP3 17781 TIP3 H1 HT 0.417000 1.00800 0 + 77609 TIP3 17781 TIP3 H2 HT 0.417000 1.00800 0 + 77610 TIP3 17782 TIP3 OH2 OT -0.834000 15.9994 0 + 77611 TIP3 17782 TIP3 H1 HT 0.417000 1.00800 0 + 77612 TIP3 17782 TIP3 H2 HT 0.417000 1.00800 0 + 77613 TIP3 17783 TIP3 OH2 OT -0.834000 15.9994 0 + 77614 TIP3 17783 TIP3 H1 HT 0.417000 1.00800 0 + 77615 TIP3 17783 TIP3 H2 HT 0.417000 1.00800 0 + 77616 TIP3 17784 TIP3 OH2 OT -0.834000 15.9994 0 + 77617 TIP3 17784 TIP3 H1 HT 0.417000 1.00800 0 + 77618 TIP3 17784 TIP3 H2 HT 0.417000 1.00800 0 + 77619 TIP3 17785 TIP3 OH2 OT -0.834000 15.9994 0 + 77620 TIP3 17785 TIP3 H1 HT 0.417000 1.00800 0 + 77621 TIP3 17785 TIP3 H2 HT 0.417000 1.00800 0 + 77622 TIP3 17786 TIP3 OH2 OT -0.834000 15.9994 0 + 77623 TIP3 17786 TIP3 H1 HT 0.417000 1.00800 0 + 77624 TIP3 17786 TIP3 H2 HT 0.417000 1.00800 0 + 77625 TIP3 17787 TIP3 OH2 OT -0.834000 15.9994 0 + 77626 TIP3 17787 TIP3 H1 HT 0.417000 1.00800 0 + 77627 TIP3 17787 TIP3 H2 HT 0.417000 1.00800 0 + 77628 TIP3 17788 TIP3 OH2 OT -0.834000 15.9994 0 + 77629 TIP3 17788 TIP3 H1 HT 0.417000 1.00800 0 + 77630 TIP3 17788 TIP3 H2 HT 0.417000 1.00800 0 + 77631 TIP3 17789 TIP3 OH2 OT -0.834000 15.9994 0 + 77632 TIP3 17789 TIP3 H1 HT 0.417000 1.00800 0 + 77633 TIP3 17789 TIP3 H2 HT 0.417000 1.00800 0 + 77634 TIP3 17790 TIP3 OH2 OT -0.834000 15.9994 0 + 77635 TIP3 17790 TIP3 H1 HT 0.417000 1.00800 0 + 77636 TIP3 17790 TIP3 H2 HT 0.417000 1.00800 0 + 77637 TIP3 17791 TIP3 OH2 OT -0.834000 15.9994 0 + 77638 TIP3 17791 TIP3 H1 HT 0.417000 1.00800 0 + 77639 TIP3 17791 TIP3 H2 HT 0.417000 1.00800 0 + 77640 TIP3 17792 TIP3 OH2 OT 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0.417000 1.00800 0 + 77661 TIP3 17799 TIP3 OH2 OT -0.834000 15.9994 0 + 77662 TIP3 17799 TIP3 H1 HT 0.417000 1.00800 0 + 77663 TIP3 17799 TIP3 H2 HT 0.417000 1.00800 0 + 77664 TIP3 17800 TIP3 OH2 OT -0.834000 15.9994 0 + 77665 TIP3 17800 TIP3 H1 HT 0.417000 1.00800 0 + 77666 TIP3 17800 TIP3 H2 HT 0.417000 1.00800 0 + 77667 TIP3 17801 TIP3 OH2 OT -0.834000 15.9994 0 + 77668 TIP3 17801 TIP3 H1 HT 0.417000 1.00800 0 + 77669 TIP3 17801 TIP3 H2 HT 0.417000 1.00800 0 + 77670 TIP3 17802 TIP3 OH2 OT -0.834000 15.9994 0 + 77671 TIP3 17802 TIP3 H1 HT 0.417000 1.00800 0 + 77672 TIP3 17802 TIP3 H2 HT 0.417000 1.00800 0 + 77673 TIP3 17803 TIP3 OH2 OT -0.834000 15.9994 0 + 77674 TIP3 17803 TIP3 H1 HT 0.417000 1.00800 0 + 77675 TIP3 17803 TIP3 H2 HT 0.417000 1.00800 0 + 77676 TIP3 17804 TIP3 OH2 OT -0.834000 15.9994 0 + 77677 TIP3 17804 TIP3 H1 HT 0.417000 1.00800 0 + 77678 TIP3 17804 TIP3 H2 HT 0.417000 1.00800 0 + 77679 TIP3 17805 TIP3 OH2 OT -0.834000 15.9994 0 + 77680 TIP3 17805 TIP3 H1 HT 0.417000 1.00800 0 + 77681 TIP3 17805 TIP3 H2 HT 0.417000 1.00800 0 + 77682 TIP3 17806 TIP3 OH2 OT -0.834000 15.9994 0 + 77683 TIP3 17806 TIP3 H1 HT 0.417000 1.00800 0 + 77684 TIP3 17806 TIP3 H2 HT 0.417000 1.00800 0 + 77685 TIP3 17807 TIP3 OH2 OT -0.834000 15.9994 0 + 77686 TIP3 17807 TIP3 H1 HT 0.417000 1.00800 0 + 77687 TIP3 17807 TIP3 H2 HT 0.417000 1.00800 0 + 77688 TIP3 17808 TIP3 OH2 OT -0.834000 15.9994 0 + 77689 TIP3 17808 TIP3 H1 HT 0.417000 1.00800 0 + 77690 TIP3 17808 TIP3 H2 HT 0.417000 1.00800 0 + 77691 TIP3 17809 TIP3 OH2 OT -0.834000 15.9994 0 + 77692 TIP3 17809 TIP3 H1 HT 0.417000 1.00800 0 + 77693 TIP3 17809 TIP3 H2 HT 0.417000 1.00800 0 + 77694 TIP3 17810 TIP3 OH2 OT -0.834000 15.9994 0 + 77695 TIP3 17810 TIP3 H1 HT 0.417000 1.00800 0 + 77696 TIP3 17810 TIP3 H2 HT 0.417000 1.00800 0 + 77697 TIP3 17811 TIP3 OH2 OT -0.834000 15.9994 0 + 77698 TIP3 17811 TIP3 H1 HT 0.417000 1.00800 0 + 77699 TIP3 17811 TIP3 H2 HT 0.417000 1.00800 0 + 77700 TIP3 17812 TIP3 OH2 OT 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0.417000 1.00800 0 + 77721 TIP3 17819 TIP3 OH2 OT -0.834000 15.9994 0 + 77722 TIP3 17819 TIP3 H1 HT 0.417000 1.00800 0 + 77723 TIP3 17819 TIP3 H2 HT 0.417000 1.00800 0 + 77724 TIP3 17820 TIP3 OH2 OT -0.834000 15.9994 0 + 77725 TIP3 17820 TIP3 H1 HT 0.417000 1.00800 0 + 77726 TIP3 17820 TIP3 H2 HT 0.417000 1.00800 0 + 77727 TIP3 17821 TIP3 OH2 OT -0.834000 15.9994 0 + 77728 TIP3 17821 TIP3 H1 HT 0.417000 1.00800 0 + 77729 TIP3 17821 TIP3 H2 HT 0.417000 1.00800 0 + 77730 TIP3 17822 TIP3 OH2 OT -0.834000 15.9994 0 + 77731 TIP3 17822 TIP3 H1 HT 0.417000 1.00800 0 + 77732 TIP3 17822 TIP3 H2 HT 0.417000 1.00800 0 + 77733 TIP3 17823 TIP3 OH2 OT -0.834000 15.9994 0 + 77734 TIP3 17823 TIP3 H1 HT 0.417000 1.00800 0 + 77735 TIP3 17823 TIP3 H2 HT 0.417000 1.00800 0 + 77736 TIP3 17824 TIP3 OH2 OT -0.834000 15.9994 0 + 77737 TIP3 17824 TIP3 H1 HT 0.417000 1.00800 0 + 77738 TIP3 17824 TIP3 H2 HT 0.417000 1.00800 0 + 77739 TIP3 17825 TIP3 OH2 OT -0.834000 15.9994 0 + 77740 TIP3 17825 TIP3 H1 HT 0.417000 1.00800 0 + 77741 TIP3 17825 TIP3 H2 HT 0.417000 1.00800 0 + 77742 TIP3 17826 TIP3 OH2 OT -0.834000 15.9994 0 + 77743 TIP3 17826 TIP3 H1 HT 0.417000 1.00800 0 + 77744 TIP3 17826 TIP3 H2 HT 0.417000 1.00800 0 + 77745 TIP3 17827 TIP3 OH2 OT -0.834000 15.9994 0 + 77746 TIP3 17827 TIP3 H1 HT 0.417000 1.00800 0 + 77747 TIP3 17827 TIP3 H2 HT 0.417000 1.00800 0 + 77748 TIP3 17828 TIP3 OH2 OT -0.834000 15.9994 0 + 77749 TIP3 17828 TIP3 H1 HT 0.417000 1.00800 0 + 77750 TIP3 17828 TIP3 H2 HT 0.417000 1.00800 0 + 77751 TIP3 17829 TIP3 OH2 OT -0.834000 15.9994 0 + 77752 TIP3 17829 TIP3 H1 HT 0.417000 1.00800 0 + 77753 TIP3 17829 TIP3 H2 HT 0.417000 1.00800 0 + 77754 TIP3 17830 TIP3 OH2 OT -0.834000 15.9994 0 + 77755 TIP3 17830 TIP3 H1 HT 0.417000 1.00800 0 + 77756 TIP3 17830 TIP3 H2 HT 0.417000 1.00800 0 + 77757 TIP3 17831 TIP3 OH2 OT -0.834000 15.9994 0 + 77758 TIP3 17831 TIP3 H1 HT 0.417000 1.00800 0 + 77759 TIP3 17831 TIP3 H2 HT 0.417000 1.00800 0 + 77760 TIP3 17832 TIP3 OH2 OT 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0.417000 1.00800 0 + 77781 TIP3 17839 TIP3 OH2 OT -0.834000 15.9994 0 + 77782 TIP3 17839 TIP3 H1 HT 0.417000 1.00800 0 + 77783 TIP3 17839 TIP3 H2 HT 0.417000 1.00800 0 + 77784 TIP3 17840 TIP3 OH2 OT -0.834000 15.9994 0 + 77785 TIP3 17840 TIP3 H1 HT 0.417000 1.00800 0 + 77786 TIP3 17840 TIP3 H2 HT 0.417000 1.00800 0 + 77787 IONS 1 POT POT POT 1.00000 39.0983 0 + 77788 IONS 2 POT POT POT 1.00000 39.0983 0 + 77789 IONS 3 POT POT POT 1.00000 39.0983 0 + 77790 IONS 4 POT POT POT 1.00000 39.0983 0 + 77791 IONS 5 POT POT POT 1.00000 39.0983 0 + 77792 IONS 6 POT POT POT 1.00000 39.0983 0 + 77793 IONS 7 POT POT POT 1.00000 39.0983 0 + 77794 IONS 8 POT POT POT 1.00000 39.0983 0 + 77795 IONS 9 POT POT POT 1.00000 39.0983 0 + 77796 IONS 10 POT POT POT 1.00000 39.0983 0 + 77797 IONS 11 POT POT POT 1.00000 39.0983 0 + 77798 IONS 12 POT POT POT 1.00000 39.0983 0 + 77799 IONS 13 POT POT POT 1.00000 39.0983 0 + 77800 IONS 14 POT POT POT 1.00000 39.0983 0 + 77801 IONS 15 POT POT POT 1.00000 39.0983 0 + 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5997 5999 6009 5997 5999 6009 6011 + 6009 6011 6013 6019 6011 6013 6019 6021 + 6019 6021 6023 6029 6021 6023 6029 6031 + 6029 6031 6033 6048 6031 6033 6048 6050 + 6048 6050 6052 6058 6050 6052 6058 6060 + 6058 6060 6062 6072 6060 6062 6072 6074 + 6072 6074 6076 6096 6074 6076 6096 6098 + 6096 6098 6100 6116 6098 6100 6116 6118 + 6116 6118 6120 6132 6118 6120 6132 6134 + 6132 6134 6136 6139 6134 6136 6139 6141 + 6139 6141 6143 6163 6141 6143 6163 6165 + 6163 6165 6167 6178 6165 6167 6178 6180 + 6178 6180 6182 6195 6180 6182 6195 6197 + 6195 6197 6199 6210 6197 6199 6210 6212 + 6210 6212 6214 6234 6212 6214 6234 6236 + 6234 6236 6238 6258 6236 6238 6258 6260 + 6258 6260 6262 6265 6260 6262 6265 6267 + diff --git a/test/input/Systems/K_CHANNEL_TIP3/Base/step6.1_equilibration.restart.coor b/test/input/Systems/K_CHANNEL_TIP3/Base/step6.1_equilibration.restart.coor new file mode 100644 index 000000000..34694c3fc Binary files /dev/null and b/test/input/Systems/K_CHANNEL_TIP3/Base/step6.1_equilibration.restart.coor differ diff --git a/test/input/Systems/K_CHANNEL_TIP3/Base/step6.1_equilibration.restart.vel b/test/input/Systems/K_CHANNEL_TIP3/Base/step6.1_equilibration.restart.vel new file mode 100644 index 000000000..5e6940a97 Binary files /dev/null and b/test/input/Systems/K_CHANNEL_TIP3/Base/step6.1_equilibration.restart.vel differ diff --git a/test/input/Systems/K_CHANNEL_TIP3/Base/step6.1_equilibration.restart.xsc b/test/input/Systems/K_CHANNEL_TIP3/Base/step6.1_equilibration.restart.xsc new file mode 100644 index 000000000..68a994e22 --- /dev/null +++ b/test/input/Systems/K_CHANNEL_TIP3/Base/step6.1_equilibration.restart.xsc @@ -0,0 +1,3 @@ +# NAMD extended system configuration restart file +#$LABELS step a_x a_y a_z b_x b_y b_z c_x c_y c_z o_x o_y o_z +135000 80.2194214 0 0 0 80.2194214 0 0 0 132.235 40.1097107 40.1097107 66.1625 diff --git a/test/input/Systems/K_CHANNEL_TIP3/Base/water_reservior_1_molecule.coor b/test/input/Systems/K_CHANNEL_TIP3/Base/water_reservior_1_molecule.coor new file mode 100644 index 000000000..7157eb125 Binary files /dev/null and b/test/input/Systems/K_CHANNEL_TIP3/Base/water_reservior_1_molecule.coor differ diff --git a/test/input/Systems/K_CHANNEL_TIP3/Base/water_reservior_1_molecule.pdb b/test/input/Systems/K_CHANNEL_TIP3/Base/water_reservior_1_molecule.pdb new file mode 100644 index 000000000..d03ac3ed2 --- /dev/null +++ b/test/input/Systems/K_CHANNEL_TIP3/Base/water_reservior_1_molecule.pdb @@ -0,0 +1,5 @@ +CRYST1 30.000 30.000 30.000 90.00 90.00 90.00 P 1 +ATOM 1 OH2 TIP3W 1 6.763 15.473 16.671 1.00 0.00 O +ATOM 2 H1 TIP3W 1 6.966 16.434 16.863 1.00 0.00 H +ATOM 3 H2 TIP3W 1 7.582 14.921 16.831 1.00 0.00 H +END diff --git a/test/input/Systems/K_CHANNEL_TIP3/Base/water_reservior_1_molecule.psf b/test/input/Systems/K_CHANNEL_TIP3/Base/water_reservior_1_molecule.psf new file mode 100644 index 000000000..78100e64b --- /dev/null +++ b/test/input/Systems/K_CHANNEL_TIP3/Base/water_reservior_1_molecule.psf @@ -0,0 +1,34 @@ +PSF + + 3 !NTITLE + REMARKS this file WT1er_reservior_for_protein_cl_WT1er - created by mBuild/foyer using the + REMARKS parameters from the {'WT1': 'files/ffxml/pore-spce.xml'} force field via MoSDef + REMARKS created on 2021-01-28 11:37:28.470360 + + + 3 !NATOM + 1 WT1 1 TIP3 OH2 OT -0.834000 15.9994 + 2 WT1 1 TIP3 H1 HT 0.417000 1.0080 + 3 WT1 1 TIP3 H2 HT 0.417000 1.0080 + 2 !NBOND: bonds + 1 2 1 3 + + 1 !NTHETA: angles + 2 1 3 + 0 !NPHI: dihedrals + + + 0 !NIMPHI: impropers + + + 0 !NDON: donors + + + 0 !NACC: acceptors + + + 0 !NNB + + 1 0 !NGRP + 0 1 0 + diff --git a/test/input/Systems/K_CHANNEL_TIP3/Base/water_reservior_for_protein_cl_water_rev_1.pdb b/test/input/Systems/K_CHANNEL_TIP3/Base/water_reservior_for_protein_cl_water_rev_1.pdb new file mode 100644 index 000000000..c74ca145a --- /dev/null +++ b/test/input/Systems/K_CHANNEL_TIP3/Base/water_reservior_for_protein_cl_water_rev_1.pdb @@ -0,0 +1,812 @@ +CRYST1 30.000 30.000 30.000 90.00 90.00 90.00 P 1 +ATOM 1 OH2 TIP3W 1 6.763 15.473 16.671 1.00 0.00 O +ATOM 2 H1 TIP3W 1 6.966 16.434 16.863 1.00 0.00 H +ATOM 3 H2 TIP3W 1 7.582 14.921 16.831 1.00 0.00 H +ATOM 4 OH2 TIP3W 2 27.060 13.367 6.526 1.00 0.00 O +ATOM 5 H1 TIP3W 2 26.756 12.998 7.404 1.00 0.00 H +ATOM 6 H2 TIP3W 2 27.662 14.150 6.683 1.00 0.00 H +ATOM 7 OH2 TIP3W 3 6.846 9.783 10.832 1.00 0.00 O +ATOM 8 H1 TIP3W 3 6.175 10.410 11.229 1.00 0.00 H +ATOM 9 H2 TIP3W 3 7.703 9.844 11.344 1.00 0.00 H +ATOM 10 OH2 TIP3W 4 26.769 5.258 14.199 1.00 0.00 O +ATOM 11 H1 TIP3W 4 27.619 4.833 13.888 1.00 0.00 H +ATOM 12 H2 TIP3W 4 26.735 5.243 15.198 1.00 0.00 H +ATOM 13 OH2 TIP3W 5 7.138 21.020 26.638 1.00 0.00 O +ATOM 14 H1 TIP3W 5 7.172 20.758 25.673 1.00 0.00 H +ATOM 15 H2 TIP3W 5 8.024 21.396 26.913 1.00 0.00 H +ATOM 16 OH2 TIP3W 6 27.408 25.066 7.112 1.00 0.00 O +ATOM 17 H1 TIP3W 6 27.960 25.338 6.323 1.00 0.00 H +ATOM 18 H2 TIP3W 6 26.662 24.472 6.808 1.00 0.00 H +ATOM 19 OH2 TIP3W 7 5.727 18.876 16.945 1.00 0.00 O +ATOM 20 H1 TIP3W 7 4.802 19.224 16.793 1.00 0.00 H +ATOM 21 H2 TIP3W 7 6.220 19.495 17.556 1.00 0.00 H +ATOM 22 OH2 TIP3W 8 1.129 8.623 9.597 1.00 0.00 O +ATOM 23 H1 TIP3W 8 0.240 9.069 9.706 1.00 0.00 H +ATOM 24 H2 TIP3W 8 1.844 9.205 9.985 1.00 0.00 H +ATOM 25 OH2 TIP3W 9 12.365 7.307 27.031 1.00 0.00 O +ATOM 26 H1 TIP3W 9 11.480 6.911 26.782 1.00 0.00 H +ATOM 27 H2 TIP3W 9 13.086 6.628 26.890 1.00 0.00 H +ATOM 28 OH2 TIP3W 10 11.798 20.035 22.936 1.00 0.00 O +ATOM 29 H1 TIP3W 10 11.025 20.667 22.873 1.00 0.00 H +ATOM 30 H2 TIP3W 10 11.482 19.102 22.759 1.00 0.00 H +ATOM 31 OH2 TIP3W 11 11.925 10.610 26.802 1.00 0.00 O +ATOM 32 H1 TIP3W 11 12.421 9.768 26.590 1.00 0.00 H +ATOM 33 H2 TIP3W 11 11.185 10.409 27.444 1.00 0.00 H +ATOM 34 OH2 TIP3W 12 17.095 11.551 7.081 1.00 0.00 O +ATOM 35 H1 TIP3W 12 17.636 10.965 7.685 1.00 0.00 H +ATOM 36 H2 TIP3W 12 17.167 11.218 6.140 1.00 0.00 H +ATOM 37 OH2 TIP3W 13 19.792 26.970 5.892 1.00 0.00 O +ATOM 38 H1 TIP3W 13 19.989 26.032 6.179 1.00 0.00 H +ATOM 39 H2 TIP3W 13 20.141 27.609 6.577 1.00 0.00 H +ATOM 40 OH2 TIP3W 14 21.805 16.392 0.574 1.00 0.00 O +ATOM 41 H1 TIP3W 14 22.079 17.204 0.058 1.00 0.00 H +ATOM 42 H2 TIP3W 14 20.873 16.512 0.915 1.00 0.00 H +ATOM 43 OH2 TIP3W 15 3.115 9.217 11.803 1.00 0.00 O +ATOM 44 H1 TIP3W 15 4.030 8.862 11.608 1.00 0.00 H +ATOM 45 H2 TIP3W 15 3.191 10.064 12.329 1.00 0.00 H +ATOM 46 OH2 TIP3W 16 5.728 7.840 0.661 1.00 0.00 O +ATOM 47 H1 TIP3W 16 6.012 7.141 0.004 1.00 0.00 H +ATOM 48 H2 TIP3W 16 5.233 8.565 0.183 1.00 0.00 H +ATOM 49 OH2 TIP3W 17 8.949 18.109 17.875 1.00 0.00 O +ATOM 50 H1 TIP3W 17 9.639 18.249 18.586 1.00 0.00 H +ATOM 51 H2 TIP3W 17 8.446 18.960 17.726 1.00 0.00 H +ATOM 52 OH2 TIP3W 18 10.763 19.264 2.138 1.00 0.00 O +ATOM 53 H1 TIP3W 18 10.335 20.136 1.897 1.00 0.00 H +ATOM 54 H2 TIP3W 18 10.183 18.511 1.827 1.00 0.00 H +ATOM 55 OH2 TIP3W 19 0.971 4.575 5.057 1.00 0.00 O +ATOM 56 H1 TIP3W 19 1.171 4.131 5.931 1.00 0.00 H +ATOM 57 H2 TIP3W 19 0.346 4.000 4.528 1.00 0.00 H +ATOM 58 OH2 TIP3W 20 15.333 22.647 2.840 1.00 0.00 O +ATOM 59 H1 TIP3W 20 15.664 21.711 2.718 1.00 0.00 H +ATOM 60 H2 TIP3W 20 16.080 23.290 2.668 1.00 0.00 H +ATOM 61 OH2 TIP3W 21 19.332 23.058 17.157 1.00 0.00 O +ATOM 62 H1 TIP3W 21 19.122 22.167 16.753 1.00 0.00 H +ATOM 63 H2 TIP3W 21 19.681 23.672 16.450 1.00 0.00 H +ATOM 64 OH2 TIP3W 22 22.489 6.889 25.162 1.00 0.00 O +ATOM 65 H1 TIP3W 22 22.145 7.654 24.618 1.00 0.00 H +ATOM 66 H2 TIP3W 22 21.928 6.784 25.983 1.00 0.00 H +ATOM 67 OH2 TIP3W 23 14.388 13.557 24.431 1.00 0.00 O +ATOM 68 H1 TIP3W 23 14.965 13.039 23.799 1.00 0.00 H +ATOM 69 H2 TIP3W 23 13.553 13.845 23.962 1.00 0.00 H +ATOM 70 OH2 TIP3W 24 25.057 12.963 19.912 1.00 0.00 O +ATOM 71 H1 TIP3W 24 25.411 13.608 20.590 1.00 0.00 H +ATOM 72 H2 TIP3W 24 25.817 12.457 19.504 1.00 0.00 H +ATOM 73 OH2 TIP3W 25 7.643 19.634 1.759 1.00 0.00 O +ATOM 74 H1 TIP3W 25 8.176 20.079 1.040 1.00 0.00 H +ATOM 75 H2 TIP3W 25 7.686 20.182 2.595 1.00 0.00 H +ATOM 76 OH2 TIP3W 26 26.702 8.562 15.021 1.00 0.00 O +ATOM 77 H1 TIP3W 26 27.435 8.369 15.674 1.00 0.00 H +ATOM 78 H2 TIP3W 26 26.016 9.148 15.453 1.00 0.00 H +ATOM 79 OH2 TIP3W 27 10.738 18.129 14.832 1.00 0.00 O +ATOM 80 H1 TIP3W 27 10.335 18.669 14.092 1.00 0.00 H +ATOM 81 H2 TIP3W 27 11.716 18.329 14.896 1.00 0.00 H +ATOM 82 OH2 TIP3W 28 12.578 10.736 6.234 1.00 0.00 O +ATOM 83 H1 TIP3W 28 11.672 11.140 6.363 1.00 0.00 H +ATOM 84 H2 TIP3W 28 12.960 10.480 7.122 1.00 0.00 H +ATOM 85 OH2 TIP3W 29 22.418 25.447 15.569 1.00 0.00 O +ATOM 86 H1 TIP3W 29 21.731 26.173 15.585 1.00 0.00 H +ATOM 87 H2 TIP3W 29 22.670 25.247 14.622 1.00 0.00 H +ATOM 88 OH2 TIP3W 30 7.328 26.661 8.206 1.00 0.00 O +ATOM 89 H1 TIP3W 30 7.243 26.291 7.280 1.00 0.00 H +ATOM 90 H2 TIP3W 30 8.149 27.229 8.265 1.00 0.00 H +ATOM 91 OH2 TIP3W 31 2.518 12.275 10.528 1.00 0.00 O +ATOM 92 H1 TIP3W 31 3.196 11.539 10.521 1.00 0.00 H +ATOM 93 H2 TIP3W 31 2.935 13.116 10.181 1.00 0.00 H +ATOM 94 OH2 TIP3W 32 7.778 5.494 9.466 1.00 0.00 O +ATOM 95 H1 TIP3W 32 7.695 5.903 8.557 1.00 0.00 H +ATOM 96 H2 TIP3W 32 8.532 4.837 9.469 1.00 0.00 H +ATOM 97 OH2 TIP3W 33 20.764 25.623 3.081 1.00 0.00 O +ATOM 98 H1 TIP3W 33 20.804 26.574 3.392 1.00 0.00 H +ATOM 99 H2 TIP3W 33 19.961 25.497 2.499 1.00 0.00 H +ATOM 100 OH2 TIP3W 34 27.124 4.859 2.738 1.00 0.00 O +ATOM 101 H1 TIP3W 34 26.708 3.957 2.856 1.00 0.00 H +ATOM 102 H2 TIP3W 34 27.996 4.764 2.258 1.00 0.00 H +ATOM 103 OH2 TIP3W 35 11.283 1.289 22.401 1.00 0.00 O +ATOM 104 H1 TIP3W 35 10.321 1.558 22.352 1.00 0.00 H +ATOM 105 H2 TIP3W 35 11.392 0.369 22.024 1.00 0.00 H +ATOM 106 OH2 TIP3W 36 24.903 13.427 0.479 1.00 0.00 O +ATOM 107 H1 TIP3W 36 25.267 12.545 0.779 1.00 0.00 H +ATOM 108 H2 TIP3W 36 25.634 13.962 0.054 1.00 0.00 H +ATOM 109 OH2 TIP3W 37 7.284 15.315 2.238 1.00 0.00 O +ATOM 110 H1 TIP3W 37 6.362 15.686 2.128 1.00 0.00 H +ATOM 111 H2 TIP3W 37 7.803 15.891 2.869 1.00 0.00 H +ATOM 112 OH2 TIP3W 38 6.386 18.233 26.322 1.00 0.00 O +ATOM 113 H1 TIP3W 38 5.879 18.505 27.140 1.00 0.00 H +ATOM 114 H2 TIP3W 38 5.888 18.528 25.507 1.00 0.00 H +ATOM 115 OH2 TIP3W 39 19.378 0.772 9.425 1.00 0.00 O +ATOM 116 H1 TIP3W 39 19.840 0.213 8.736 1.00 0.00 H +ATOM 117 H2 TIP3W 39 20.045 1.368 9.873 1.00 0.00 H +ATOM 118 OH2 TIP3W 40 5.442 14.146 5.722 1.00 0.00 O +ATOM 119 H1 TIP3W 40 4.827 14.476 5.005 1.00 0.00 H +ATOM 120 H2 TIP3W 40 5.413 13.147 5.754 1.00 0.00 H +ATOM 121 OH2 TIP3W 41 11.519 20.080 8.204 1.00 0.00 O +ATOM 122 H1 TIP3W 41 11.835 19.279 7.695 1.00 0.00 H +ATOM 123 H2 TIP3W 41 11.084 19.784 9.054 1.00 0.00 H +ATOM 124 OH2 TIP3W 42 20.295 1.278 25.269 1.00 0.00 O +ATOM 125 H1 TIP3W 42 21.150 0.842 25.551 1.00 0.00 H +ATOM 126 H2 TIP3W 42 19.527 0.839 25.737 1.00 0.00 H +ATOM 127 OH2 TIP3W 43 4.045 6.335 27.111 1.00 0.00 O +ATOM 128 H1 TIP3W 43 3.556 7.071 27.579 1.00 0.00 H +ATOM 129 H2 TIP3W 43 3.436 5.550 26.998 1.00 0.00 H +ATOM 130 OH2 TIP3W 44 5.987 9.161 24.534 1.00 0.00 O +ATOM 131 H1 TIP3W 44 6.739 8.638 24.938 1.00 0.00 H +ATOM 132 H2 TIP3W 44 5.157 9.023 25.074 1.00 0.00 H +ATOM 133 OH2 TIP3W 45 11.241 26.999 2.069 1.00 0.00 O +ATOM 134 H1 TIP3W 45 11.244 27.999 2.051 1.00 0.00 H +ATOM 135 H2 TIP3W 45 12.155 26.658 1.848 1.00 0.00 H +ATOM 136 OH2 TIP3W 46 17.145 18.419 22.915 1.00 0.00 O +ATOM 137 H1 TIP3W 46 17.567 19.263 22.583 1.00 0.00 H +ATOM 138 H2 TIP3W 46 16.163 18.563 23.037 1.00 0.00 H +ATOM 139 OH2 TIP3W 47 7.022 7.511 18.033 1.00 0.00 O +ATOM 140 H1 TIP3W 47 6.338 7.778 18.713 1.00 0.00 H +ATOM 141 H2 TIP3W 47 6.974 6.524 17.882 1.00 0.00 H +ATOM 142 OH2 TIP3W 48 23.584 12.870 8.797 1.00 0.00 O +ATOM 143 H1 TIP3W 48 22.649 13.222 8.853 1.00 0.00 H +ATOM 144 H2 TIP3W 48 24.221 13.558 9.142 1.00 0.00 H +ATOM 145 OH2 TIP3W 49 11.660 22.541 6.370 1.00 0.00 O +ATOM 146 H1 TIP3W 49 10.763 22.610 6.806 1.00 0.00 H +ATOM 147 H2 TIP3W 49 11.929 23.439 6.020 1.00 0.00 H +ATOM 148 OH2 TIP3W 50 17.416 18.619 3.119 1.00 0.00 O +ATOM 149 H1 TIP3W 50 16.865 17.812 3.333 1.00 0.00 H +ATOM 150 H2 TIP3W 50 18.210 18.653 3.727 1.00 0.00 H +ATOM 151 OH2 TIP3W 51 17.743 21.176 10.013 1.00 0.00 O +ATOM 152 H1 TIP3W 51 18.588 20.849 10.436 1.00 0.00 H +ATOM 153 H2 TIP3W 51 17.103 20.414 9.914 1.00 0.00 H +ATOM 154 OH2 TIP3W 52 15.968 19.106 12.994 1.00 0.00 O +ATOM 155 H1 TIP3W 52 16.120 18.814 12.049 1.00 0.00 H +ATOM 156 H2 TIP3W 52 16.553 19.891 13.199 1.00 0.00 H +ATOM 157 OH2 TIP3W 53 22.757 2.073 20.917 1.00 0.00 O +ATOM 158 H1 TIP3W 53 23.367 1.858 21.680 1.00 0.00 H +ATOM 159 H2 TIP3W 53 22.566 3.054 20.909 1.00 0.00 H +ATOM 160 OH2 TIP3W 54 25.256 9.058 5.415 1.00 0.00 O +ATOM 161 H1 TIP3W 54 25.148 9.485 4.517 1.00 0.00 H +ATOM 162 H2 TIP3W 54 26.164 9.269 5.778 1.00 0.00 H +ATOM 163 OH2 TIP3W 55 13.733 26.851 9.730 1.00 0.00 O +ATOM 164 H1 TIP3W 55 13.249 27.718 9.853 1.00 0.00 H +ATOM 165 H2 TIP3W 55 14.657 27.030 9.393 1.00 0.00 H +ATOM 166 OH2 TIP3W 56 14.082 23.370 15.035 1.00 0.00 O +ATOM 167 H1 TIP3W 56 13.494 22.620 14.732 1.00 0.00 H +ATOM 168 H2 TIP3W 56 14.710 23.037 15.739 1.00 0.00 H +ATOM 169 OH2 TIP3W 57 7.554 14.645 22.389 1.00 0.00 O +ATOM 170 H1 TIP3W 57 8.552 14.694 22.336 1.00 0.00 H +ATOM 171 H2 TIP3W 57 7.160 15.499 22.047 1.00 0.00 H +ATOM 172 OH2 TIP3W 58 22.715 14.706 2.156 1.00 0.00 O +ATOM 173 H1 TIP3W 58 21.734 14.570 2.015 1.00 0.00 H +ATOM 174 H2 TIP3W 58 22.877 15.629 2.506 1.00 0.00 H +ATOM 175 OH2 TIP3W 59 7.874 21.926 22.899 1.00 0.00 O +ATOM 176 H1 TIP3W 59 8.872 21.869 22.933 1.00 0.00 H +ATOM 177 H2 TIP3W 59 7.481 21.044 23.157 1.00 0.00 H +ATOM 178 OH2 TIP3W 60 13.013 8.190 23.966 1.00 0.00 O +ATOM 179 H1 TIP3W 60 12.098 8.195 24.371 1.00 0.00 H +ATOM 180 H2 TIP3W 60 13.114 7.385 23.381 1.00 0.00 H +ATOM 181 OH2 TIP3W 61 21.079 10.673 18.136 1.00 0.00 O +ATOM 182 H1 TIP3W 61 20.147 11.034 18.179 1.00 0.00 H +ATOM 183 H2 TIP3W 61 21.720 11.363 18.473 1.00 0.00 H +ATOM 184 OH2 TIP3W 62 14.399 1.556 18.020 1.00 0.00 O +ATOM 185 H1 TIP3W 62 13.653 0.890 17.982 1.00 0.00 H +ATOM 186 H2 TIP3W 62 15.243 1.131 17.694 1.00 0.00 H +ATOM 187 OH2 TIP3W 63 15.619 3.543 6.155 1.00 0.00 O +ATOM 188 H1 TIP3W 63 15.688 3.457 5.161 1.00 0.00 H +ATOM 189 H2 TIP3W 63 16.157 4.330 6.460 1.00 0.00 H +ATOM 190 OH2 TIP3W 64 0.709 3.471 10.947 1.00 0.00 O +ATOM 191 H1 TIP3W 64 1.192 4.177 11.465 1.00 0.00 H +ATOM 192 H2 TIP3W 64 1.351 3.011 10.333 1.00 0.00 H +ATOM 193 OH2 TIP3W 65 15.445 9.750 24.238 1.00 0.00 O +ATOM 194 H1 TIP3W 65 15.930 9.093 24.816 1.00 0.00 H +ATOM 195 H2 TIP3W 65 15.364 9.383 23.311 1.00 0.00 H +ATOM 196 OH2 TIP3W 66 16.871 6.443 6.446 1.00 0.00 O +ATOM 197 H1 TIP3W 66 17.235 6.420 5.514 1.00 0.00 H +ATOM 198 H2 TIP3W 66 16.018 6.965 6.458 1.00 0.00 H +ATOM 199 OH2 TIP3W 67 25.444 27.343 12.287 1.00 0.00 O +ATOM 200 H1 TIP3W 67 25.065 26.419 12.348 1.00 0.00 H +ATOM 201 H2 TIP3W 67 24.795 27.996 12.678 1.00 0.00 H +ATOM 202 OH2 TIP3W 68 2.296 14.015 14.345 1.00 0.00 O +ATOM 203 H1 TIP3W 68 3.086 13.443 14.121 1.00 0.00 H +ATOM 204 H2 TIP3W 68 2.339 14.864 13.818 1.00 0.00 H +ATOM 205 OH2 TIP3W 69 9.795 8.934 4.388 1.00 0.00 O +ATOM 206 H1 TIP3W 69 9.118 8.956 5.124 1.00 0.00 H +ATOM 207 H2 TIP3W 69 10.301 9.796 4.374 1.00 0.00 H +ATOM 208 OH2 TIP3W 70 19.284 0.938 16.241 1.00 0.00 O +ATOM 209 H1 TIP3W 70 19.632 0.000 16.258 1.00 0.00 H +ATOM 210 H2 TIP3W 70 18.334 0.947 16.553 1.00 0.00 H +ATOM 211 OH2 TIP3W 71 25.292 24.431 23.775 1.00 0.00 O +ATOM 212 H1 TIP3W 71 25.850 23.617 23.938 1.00 0.00 H +ATOM 213 H2 TIP3W 71 24.385 24.299 24.175 1.00 0.00 H +ATOM 214 OH2 TIP3W 72 1.441 12.774 7.527 1.00 0.00 O +ATOM 215 H1 TIP3W 72 1.935 13.637 7.418 1.00 0.00 H +ATOM 216 H2 TIP3W 72 1.547 12.446 8.466 1.00 0.00 H +ATOM 217 OH2 TIP3W 73 9.029 26.567 21.854 1.00 0.00 O +ATOM 218 H1 TIP3W 73 9.495 25.685 21.771 1.00 0.00 H +ATOM 219 H2 TIP3W 73 9.632 27.294 21.527 1.00 0.00 H +ATOM 220 OH2 TIP3W 74 5.251 28.011 12.775 1.00 0.00 O +ATOM 221 H1 TIP3W 74 4.408 27.528 13.013 1.00 0.00 H +ATOM 222 H2 TIP3W 74 5.950 27.348 12.505 1.00 0.00 H +ATOM 223 OH2 TIP3W 75 25.141 17.145 15.690 1.00 0.00 O +ATOM 224 H1 TIP3W 75 25.719 17.622 15.027 1.00 0.00 H +ATOM 225 H2 TIP3W 75 25.583 16.290 15.962 1.00 0.00 H +ATOM 226 OH2 TIP3W 76 10.875 10.019 16.305 1.00 0.00 O +ATOM 227 H1 TIP3W 76 11.755 9.938 16.773 1.00 0.00 H +ATOM 228 H2 TIP3W 76 10.144 9.706 16.912 1.00 0.00 H +ATOM 229 OH2 TIP3W 77 2.459 11.283 14.567 1.00 0.00 O +ATOM 230 H1 TIP3W 77 2.041 11.394 13.665 1.00 0.00 H +ATOM 231 H2 TIP3W 77 2.925 10.399 14.612 1.00 0.00 H +ATOM 232 OH2 TIP3W 78 24.291 10.008 27.267 1.00 0.00 O +ATOM 233 H1 TIP3W 78 23.575 9.375 27.562 1.00 0.00 H +ATOM 234 H2 TIP3W 78 24.288 10.814 27.859 1.00 0.00 H +ATOM 235 OH2 TIP3W 79 14.434 14.512 14.640 1.00 0.00 O +ATOM 236 H1 TIP3W 79 14.537 15.494 14.802 1.00 0.00 H +ATOM 237 H2 TIP3W 79 13.885 14.366 13.817 1.00 0.00 H +ATOM 238 OH2 TIP3W 80 25.401 26.120 14.835 1.00 0.00 O +ATOM 239 H1 TIP3W 80 24.758 26.879 14.733 1.00 0.00 H +ATOM 240 H2 TIP3W 80 24.970 25.273 14.524 1.00 0.00 H +ATOM 241 OH2 TIP3W 81 2.743 15.309 22.768 1.00 0.00 O +ATOM 242 H1 TIP3W 81 3.741 15.362 22.801 1.00 0.00 H +ATOM 243 H2 TIP3W 81 2.410 14.790 23.556 1.00 0.00 H +ATOM 244 OH2 TIP3W 82 21.480 27.318 10.756 1.00 0.00 O +ATOM 245 H1 TIP3W 82 21.858 27.978 11.405 1.00 0.00 H +ATOM 246 H2 TIP3W 82 20.706 27.730 10.274 1.00 0.00 H +ATOM 247 OH2 TIP3W 83 12.304 23.321 2.685 1.00 0.00 O +ATOM 248 H1 TIP3W 83 12.354 23.602 1.726 1.00 0.00 H +ATOM 249 H2 TIP3W 83 11.577 22.644 2.797 1.00 0.00 H +ATOM 250 OH2 TIP3W 84 18.814 7.392 23.385 1.00 0.00 O +ATOM 251 H1 TIP3W 84 19.537 8.082 23.413 1.00 0.00 H +ATOM 252 H2 TIP3W 84 19.180 6.512 23.688 1.00 0.00 H +ATOM 253 OH2 TIP3W 85 7.556 23.639 6.028 1.00 0.00 O +ATOM 254 H1 TIP3W 85 7.827 24.532 5.667 1.00 0.00 H +ATOM 255 H2 TIP3W 85 7.198 23.748 6.956 1.00 0.00 H +ATOM 256 OH2 TIP3W 86 18.924 17.706 24.807 1.00 0.00 O +ATOM 257 H1 TIP3W 86 19.745 18.249 24.985 1.00 0.00 H +ATOM 258 H2 TIP3W 86 18.900 17.445 23.842 1.00 0.00 H +ATOM 259 OH2 TIP3W 87 3.262 9.474 3.708 1.00 0.00 O +ATOM 260 H1 TIP3W 87 3.838 10.255 3.950 1.00 0.00 H +ATOM 261 H2 TIP3W 87 3.582 8.661 4.195 1.00 0.00 H +ATOM 262 OH2 TIP3W 88 4.338 13.848 24.696 1.00 0.00 O +ATOM 263 H1 TIP3W 88 4.544 14.818 24.834 1.00 0.00 H +ATOM 264 H2 TIP3W 88 4.788 13.528 23.862 1.00 0.00 H +ATOM 265 OH2 TIP3W 89 7.347 25.464 13.611 1.00 0.00 O +ATOM 266 H1 TIP3W 89 6.365 25.293 13.516 1.00 0.00 H +ATOM 267 H2 TIP3W 89 7.500 26.437 13.783 1.00 0.00 H +ATOM 268 OH2 TIP3W 90 4.546 14.368 20.202 1.00 0.00 O +ATOM 269 H1 TIP3W 90 4.225 13.424 20.283 1.00 0.00 H +ATOM 270 H2 TIP3W 90 5.358 14.395 19.618 1.00 0.00 H +ATOM 271 OH2 TIP3W 91 8.313 27.026 1.124 1.00 0.00 O +ATOM 272 H1 TIP3W 91 8.779 27.898 1.280 1.00 0.00 H +ATOM 273 H2 TIP3W 91 8.629 26.629 0.262 1.00 0.00 H +ATOM 274 OH2 TIP3W 92 20.464 4.321 17.163 1.00 0.00 O +ATOM 275 H1 TIP3W 92 20.963 3.455 17.199 1.00 0.00 H +ATOM 276 H2 TIP3W 92 21.106 5.069 16.994 1.00 0.00 H +ATOM 277 OH2 TIP3W 93 13.712 0.878 5.442 1.00 0.00 O +ATOM 278 H1 TIP3W 93 14.228 1.149 4.629 1.00 0.00 H +ATOM 279 H2 TIP3W 93 13.037 1.582 5.658 1.00 0.00 H +ATOM 280 OH2 TIP3W 94 27.425 21.425 6.315 1.00 0.00 O +ATOM 281 H1 TIP3W 94 27.977 20.885 5.679 1.00 0.00 H +ATOM 282 H2 TIP3W 94 27.977 21.666 7.113 1.00 0.00 H +ATOM 283 OH2 TIP3W 95 5.500 2.299 7.859 1.00 0.00 O +ATOM 284 H1 TIP3W 95 5.162 1.360 7.919 1.00 0.00 H +ATOM 285 H2 TIP3W 95 4.895 2.905 8.375 1.00 0.00 H +ATOM 286 OH2 TIP3W 96 12.167 13.210 15.585 1.00 0.00 O +ATOM 287 H1 TIP3W 96 12.251 13.971 16.228 1.00 0.00 H +ATOM 288 H2 TIP3W 96 11.711 12.442 16.034 1.00 0.00 H +ATOM 289 OH2 TIP3W 97 8.840 4.222 22.068 1.00 0.00 O +ATOM 290 H1 TIP3W 97 9.153 4.330 21.124 1.00 0.00 H +ATOM 291 H2 TIP3W 97 9.553 4.538 22.694 1.00 0.00 H +ATOM 292 OH2 TIP3W 98 3.829 15.493 17.389 1.00 0.00 O +ATOM 293 H1 TIP3W 98 4.768 15.778 17.586 1.00 0.00 H +ATOM 294 H2 TIP3W 98 3.324 16.259 16.993 1.00 0.00 H +ATOM 295 OH2 TIP3W 99 8.611 17.590 22.229 1.00 0.00 O +ATOM 296 H1 TIP3W 99 8.918 18.540 22.298 1.00 0.00 H +ATOM 297 H2 TIP3W 99 8.305 17.406 21.295 1.00 0.00 H +ATOM 298 OH2 TIP3W 100 16.097 27.360 24.441 1.00 0.00 O +ATOM 299 H1 TIP3W 100 15.987 26.998 25.367 1.00 0.00 H +ATOM 300 H2 TIP3W 100 16.114 26.604 23.786 1.00 0.00 H +ATOM 301 OH2 TIP3W 101 24.465 24.197 7.973 1.00 0.00 O +ATOM 302 H1 TIP3W 101 24.986 23.452 7.553 1.00 0.00 H +ATOM 303 H2 TIP3W 101 24.838 25.075 7.672 1.00 0.00 H +ATOM 304 OH2 TIP3W 102 0.523 15.906 18.071 1.00 0.00 O +ATOM 305 H1 TIP3W 102 0.061 15.601 18.905 1.00 0.00 H +ATOM 306 H2 TIP3W 102 1.161 16.643 18.294 1.00 0.00 H +ATOM 307 OH2 TIP3W 103 13.699 11.915 21.580 1.00 0.00 O +ATOM 308 H1 TIP3W 103 13.659 12.884 21.826 1.00 0.00 H +ATOM 309 H2 TIP3W 103 14.633 11.578 21.699 1.00 0.00 H +ATOM 310 OH2 TIP3W 104 4.034 21.532 24.189 1.00 0.00 O +ATOM 311 H1 TIP3W 104 3.067 21.452 24.431 1.00 0.00 H +ATOM 312 H2 TIP3W 104 4.390 22.405 24.523 1.00 0.00 H +ATOM 313 OH2 TIP3W 105 8.916 7.762 27.242 1.00 0.00 O +ATOM 314 H1 TIP3W 105 8.150 7.356 27.741 1.00 0.00 H +ATOM 315 H2 TIP3W 105 8.597 8.563 26.734 1.00 0.00 H +ATOM 316 OH2 TIP3W 106 21.374 23.572 6.214 1.00 0.00 O +ATOM 317 H1 TIP3W 106 20.385 23.447 6.129 1.00 0.00 H +ATOM 318 H2 TIP3W 106 21.757 23.818 5.324 1.00 0.00 H +ATOM 319 OH2 TIP3W 107 15.458 5.503 11.319 1.00 0.00 O +ATOM 320 H1 TIP3W 107 16.417 5.231 11.229 1.00 0.00 H +ATOM 321 H2 TIP3W 107 15.339 6.429 10.961 1.00 0.00 H +ATOM 322 OH2 TIP3W 108 15.391 23.757 27.085 1.00 0.00 O +ATOM 323 H1 TIP3W 108 14.436 23.646 26.807 1.00 0.00 H +ATOM 324 H2 TIP3W 108 15.571 24.720 27.286 1.00 0.00 H +ATOM 325 OH2 TIP3W 109 24.928 12.218 25.212 1.00 0.00 O +ATOM 326 H1 TIP3W 109 25.245 11.310 25.486 1.00 0.00 H +ATOM 327 H2 TIP3W 109 25.683 12.870 25.282 1.00 0.00 H +ATOM 328 OH2 TIP3W 110 12.857 4.513 4.722 1.00 0.00 O +ATOM 329 H1 TIP3W 110 11.868 4.531 4.568 1.00 0.00 H +ATOM 330 H2 TIP3W 110 13.041 4.331 5.688 1.00 0.00 H +ATOM 331 OH2 TIP3W 111 2.061 13.588 3.225 1.00 0.00 O +ATOM 332 H1 TIP3W 111 2.242 14.568 3.139 1.00 0.00 H +ATOM 333 H2 TIP3W 111 2.831 13.147 3.686 1.00 0.00 H +ATOM 334 OH2 TIP3W 112 23.474 26.917 4.935 1.00 0.00 O +ATOM 335 H1 TIP3W 112 24.141 26.337 4.466 1.00 0.00 H +ATOM 336 H2 TIP3W 112 23.528 26.756 5.921 1.00 0.00 H +ATOM 337 OH2 TIP3W 113 14.988 21.906 5.637 1.00 0.00 O +ATOM 338 H1 TIP3W 113 14.028 21.631 5.699 1.00 0.00 H +ATOM 339 H2 TIP3W 113 15.466 21.306 4.997 1.00 0.00 H +ATOM 340 OH2 TIP3W 114 2.991 2.462 3.806 1.00 0.00 O +ATOM 341 H1 TIP3W 114 3.986 2.543 3.874 1.00 0.00 H +ATOM 342 H2 TIP3W 114 2.725 1.506 3.934 1.00 0.00 H +ATOM 343 OH2 TIP3W 115 5.044 1.409 21.739 1.00 0.00 O +ATOM 344 H1 TIP3W 115 5.368 0.769 22.436 1.00 0.00 H +ATOM 345 H2 TIP3W 115 4.072 1.596 21.883 1.00 0.00 H +ATOM 346 OH2 TIP3W 116 13.489 23.487 10.271 1.00 0.00 O +ATOM 347 H1 TIP3W 116 13.933 24.355 10.050 1.00 0.00 H +ATOM 348 H2 TIP3W 116 14.161 22.859 10.664 1.00 0.00 H +ATOM 349 OH2 TIP3W 117 0.599 20.736 8.452 1.00 0.00 O +ATOM 350 H1 TIP3W 117 0.902 19.784 8.509 1.00 0.00 H +ATOM 351 H2 TIP3W 117 0.286 20.932 7.523 1.00 0.00 H +ATOM 352 OH2 TIP3W 118 16.641 17.682 14.844 1.00 0.00 O +ATOM 353 H1 TIP3W 118 16.008 17.131 14.299 1.00 0.00 H +ATOM 354 H2 TIP3W 118 17.550 17.655 14.428 1.00 0.00 H +ATOM 355 OH2 TIP3W 119 7.471 1.032 8.231 1.00 0.00 O +ATOM 356 H1 TIP3W 119 7.936 1.897 8.041 1.00 0.00 H +ATOM 357 H2 TIP3W 119 8.049 0.465 8.818 1.00 0.00 H +ATOM 358 OH2 TIP3W 120 15.640 12.978 3.519 1.00 0.00 O +ATOM 359 H1 TIP3W 120 16.311 12.428 3.021 1.00 0.00 H +ATOM 360 H2 TIP3W 120 15.172 13.590 2.881 1.00 0.00 H +ATOM 361 OH2 TIP3W 121 23.823 12.953 22.751 1.00 0.00 O +ATOM 362 H1 TIP3W 121 23.895 12.002 22.448 1.00 0.00 H +ATOM 363 H2 TIP3W 121 24.726 13.381 22.726 1.00 0.00 H +ATOM 364 OH2 TIP3W 122 15.938 23.973 22.440 1.00 0.00 O +ATOM 365 H1 TIP3W 122 16.435 24.835 22.329 1.00 0.00 H +ATOM 366 H2 TIP3W 122 14.980 24.105 22.187 1.00 0.00 H +ATOM 367 OH2 TIP3W 123 26.850 13.400 11.918 1.00 0.00 O +ATOM 368 H1 TIP3W 123 26.059 14.009 11.983 1.00 0.00 H +ATOM 369 H2 TIP3W 123 26.537 12.465 11.747 1.00 0.00 H +ATOM 370 OH2 TIP3W 124 11.010 27.986 25.586 1.00 0.00 O +ATOM 371 H1 TIP3W 124 11.586 27.951 24.769 1.00 0.00 H +ATOM 372 H2 TIP3W 124 11.269 27.247 26.208 1.00 0.00 H +ATOM 373 OH2 TIP3W 125 21.475 9.638 2.625 1.00 0.00 O +ATOM 374 H1 TIP3W 125 20.500 9.859 2.668 1.00 0.00 H +ATOM 375 H2 TIP3W 125 21.593 8.734 2.214 1.00 0.00 H +ATOM 376 OH2 TIP3W 126 4.695 16.065 0.574 1.00 0.00 O +ATOM 377 H1 TIP3W 126 4.473 16.892 0.056 1.00 0.00 H +ATOM 378 H2 TIP3W 126 3.849 15.604 0.844 1.00 0.00 H +ATOM 379 OH2 TIP3W 127 20.843 1.501 6.654 1.00 0.00 O +ATOM 380 H1 TIP3W 127 21.238 2.347 6.295 1.00 0.00 H +ATOM 381 H2 TIP3W 127 21.567 0.934 7.046 1.00 0.00 H +ATOM 382 OH2 TIP3W 128 13.122 19.503 2.405 1.00 0.00 O +ATOM 383 H1 TIP3W 128 12.821 20.440 2.581 1.00 0.00 H +ATOM 384 H2 TIP3W 128 13.895 19.514 1.770 1.00 0.00 H +ATOM 385 OH2 TIP3W 129 25.212 20.554 16.797 1.00 0.00 O +ATOM 386 H1 TIP3W 129 24.651 20.396 15.984 1.00 0.00 H +ATOM 387 H2 TIP3W 129 25.190 19.742 17.381 1.00 0.00 H +ATOM 388 OH2 TIP3W 130 15.674 9.406 8.770 1.00 0.00 O +ATOM 389 H1 TIP3W 130 15.338 10.348 8.772 1.00 0.00 H +ATOM 390 H2 TIP3W 130 16.565 9.368 9.222 1.00 0.00 H +ATOM 391 OH2 TIP3W 131 10.279 22.084 0.701 1.00 0.00 O +ATOM 392 H1 TIP3W 131 10.669 22.886 0.247 1.00 0.00 H +ATOM 393 H2 TIP3W 131 9.472 21.776 0.197 1.00 0.00 H +ATOM 394 OH2 TIP3W 132 20.166 3.385 8.065 1.00 0.00 O +ATOM 395 H1 TIP3W 132 20.481 4.310 7.850 1.00 0.00 H +ATOM 396 H2 TIP3W 132 19.166 3.360 8.044 1.00 0.00 H +ATOM 397 OH2 TIP3W 133 10.420 12.948 24.113 1.00 0.00 O +ATOM 398 H1 TIP3W 133 10.322 13.943 24.105 1.00 0.00 H +ATOM 399 H2 TIP3W 133 9.620 12.531 23.680 1.00 0.00 H +ATOM 400 OH2 TIP3W 134 17.649 1.337 6.784 1.00 0.00 O +ATOM 401 H1 TIP3W 134 16.808 1.666 6.353 1.00 0.00 H +ATOM 402 H2 TIP3W 134 18.070 0.639 6.204 1.00 0.00 H +ATOM 403 OH2 TIP3W 135 13.570 21.151 21.343 1.00 0.00 O +ATOM 404 H1 TIP3W 135 13.742 21.927 21.951 1.00 0.00 H +ATOM 405 H2 TIP3W 135 13.852 21.387 20.413 1.00 0.00 H +ATOM 406 OH2 TIP3W 136 6.025 16.262 14.080 1.00 0.00 O +ATOM 407 H1 TIP3W 136 5.184 16.724 13.797 1.00 0.00 H +ATOM 408 H2 TIP3W 136 5.822 15.312 14.315 1.00 0.00 H +ATOM 409 OH2 TIP3W 137 2.761 13.758 18.422 1.00 0.00 O +ATOM 410 H1 TIP3W 137 2.104 13.532 17.702 1.00 0.00 H +ATOM 411 H2 TIP3W 137 2.391 14.488 18.995 1.00 0.00 H +ATOM 412 OH2 TIP3W 138 8.519 2.717 27.997 1.00 0.00 O +ATOM 413 H1 TIP3W 138 8.665 1.873 27.480 1.00 0.00 H +ATOM 414 H2 TIP3W 138 9.230 3.380 27.762 1.00 0.00 H +ATOM 415 OH2 TIP3W 139 12.904 8.652 11.962 1.00 0.00 O +ATOM 416 H1 TIP3W 139 12.008 8.525 12.388 1.00 0.00 H +ATOM 417 H2 TIP3W 139 13.213 7.786 11.569 1.00 0.00 H +ATOM 418 OH2 TIP3W 140 0.691 24.752 6.003 1.00 0.00 O +ATOM 419 H1 TIP3W 140 0.930 25.703 6.204 1.00 0.00 H +ATOM 420 H2 TIP3W 140 0.004 24.727 5.277 1.00 0.00 H +ATOM 421 OH2 TIP3W 141 0.839 10.245 2.861 1.00 0.00 O +ATOM 422 H1 TIP3W 141 0.940 9.436 2.282 1.00 0.00 H +ATOM 423 H2 TIP3W 141 0.819 11.065 2.288 1.00 0.00 H +ATOM 424 OH2 TIP3W 142 4.232 3.593 17.207 1.00 0.00 O +ATOM 425 H1 TIP3W 142 4.356 3.773 18.183 1.00 0.00 H +ATOM 426 H2 TIP3W 142 4.419 2.629 17.020 1.00 0.00 H +ATOM 427 OH2 TIP3W 143 24.087 3.937 18.038 1.00 0.00 O +ATOM 428 H1 TIP3W 143 23.896 2.955 18.033 1.00 0.00 H +ATOM 429 H2 TIP3W 143 23.269 4.434 18.328 1.00 0.00 H +ATOM 430 OH2 TIP3W 144 20.790 17.018 26.501 1.00 0.00 O +ATOM 431 H1 TIP3W 144 20.250 16.722 27.289 1.00 0.00 H +ATOM 432 H2 TIP3W 144 21.256 17.876 26.719 1.00 0.00 H +ATOM 433 OH2 TIP3W 145 16.761 13.799 21.209 1.00 0.00 O +ATOM 434 H1 TIP3W 145 17.584 13.329 20.890 1.00 0.00 H +ATOM 435 H2 TIP3W 145 16.494 13.434 22.101 1.00 0.00 H +ATOM 436 OH2 TIP3W 146 0.545 7.943 14.777 1.00 0.00 O +ATOM 437 H1 TIP3W 146 0.373 8.217 15.723 1.00 0.00 H +ATOM 438 H2 TIP3W 146 0.984 8.695 14.285 1.00 0.00 H +ATOM 439 OH2 TIP3W 147 23.428 10.849 7.109 1.00 0.00 O +ATOM 440 H1 TIP3W 147 24.428 10.826 7.123 1.00 0.00 H +ATOM 441 H2 TIP3W 147 23.119 11.766 6.855 1.00 0.00 H +ATOM 442 OH2 TIP3W 148 17.308 26.656 7.420 1.00 0.00 O +ATOM 443 H1 TIP3W 148 17.661 26.786 6.493 1.00 0.00 H +ATOM 444 H2 TIP3W 148 17.216 27.544 7.870 1.00 0.00 H +ATOM 445 OH2 TIP3W 149 27.417 10.393 4.213 1.00 0.00 O +ATOM 446 H1 TIP3W 149 27.908 11.211 3.911 1.00 0.00 H +ATOM 447 H2 TIP3W 149 28.038 9.804 4.730 1.00 0.00 H +ATOM 448 OH2 TIP3W 150 22.990 15.145 26.869 1.00 0.00 O +ATOM 449 H1 TIP3W 150 23.907 14.942 26.525 1.00 0.00 H +ATOM 450 H2 TIP3W 150 23.060 15.670 27.717 1.00 0.00 H +ATOM 451 OH2 TIP3W 151 19.722 9.921 14.966 1.00 0.00 O +ATOM 452 H1 TIP3W 151 19.044 10.658 14.954 1.00 0.00 H +ATOM 453 H2 TIP3W 151 20.584 10.267 15.336 1.00 0.00 H +ATOM 454 OH2 TIP3W 152 15.257 19.501 17.195 1.00 0.00 O +ATOM 455 H1 TIP3W 152 15.664 18.691 16.771 1.00 0.00 H +ATOM 456 H2 TIP3W 152 14.963 19.279 18.124 1.00 0.00 H +ATOM 457 OH2 TIP3W 153 13.842 22.084 7.893 1.00 0.00 O +ATOM 458 H1 TIP3W 153 14.592 22.592 8.317 1.00 0.00 H +ATOM 459 H2 TIP3W 153 13.120 21.931 8.568 1.00 0.00 H +ATOM 460 OH2 TIP3W 154 9.787 8.249 10.476 1.00 0.00 O +ATOM 461 H1 TIP3W 154 10.603 8.742 10.174 1.00 0.00 H +ATOM 462 H2 TIP3W 154 9.645 7.449 9.892 1.00 0.00 H +ATOM 463 OH2 TIP3W 155 1.957 23.481 8.006 1.00 0.00 O +ATOM 464 H1 TIP3W 155 1.536 24.197 8.564 1.00 0.00 H +ATOM 465 H2 TIP3W 155 2.843 23.231 8.398 1.00 0.00 H +ATOM 466 OH2 TIP3W 156 11.731 7.247 6.280 1.00 0.00 O +ATOM 467 H1 TIP3W 156 12.507 6.631 6.137 1.00 0.00 H +ATOM 468 H2 TIP3W 156 11.989 8.176 6.012 1.00 0.00 H +ATOM 469 OH2 TIP3W 157 13.045 16.543 26.263 1.00 0.00 O +ATOM 470 H1 TIP3W 157 13.505 17.412 26.074 1.00 0.00 H +ATOM 471 H2 TIP3W 157 12.903 16.048 25.406 1.00 0.00 H +ATOM 472 OH2 TIP3W 158 18.898 14.216 23.609 1.00 0.00 O +ATOM 473 H1 TIP3W 158 18.998 13.223 23.687 1.00 0.00 H +ATOM 474 H2 TIP3W 158 19.511 14.558 22.897 1.00 0.00 H +ATOM 475 OH2 TIP3W 159 21.812 14.357 24.352 1.00 0.00 O +ATOM 476 H1 TIP3W 159 21.213 15.158 24.315 1.00 0.00 H +ATOM 477 H2 TIP3W 159 21.854 13.929 23.449 1.00 0.00 H +ATOM 478 OH2 TIP3W 160 13.824 19.888 25.642 1.00 0.00 O +ATOM 479 H1 TIP3W 160 14.108 20.275 24.764 1.00 0.00 H +ATOM 480 H2 TIP3W 160 12.843 20.039 25.771 1.00 0.00 H +ATOM 481 OH2 TIP3W 161 5.642 12.540 18.350 1.00 0.00 O +ATOM 482 H1 TIP3W 161 5.425 11.567 18.429 1.00 0.00 H +ATOM 483 H2 TIP3W 161 6.596 12.647 18.070 1.00 0.00 H +ATOM 484 OH2 TIP3W 162 26.687 18.329 27.459 1.00 0.00 O +ATOM 485 H1 TIP3W 162 26.326 19.101 27.983 1.00 0.00 H +ATOM 486 H2 TIP3W 162 26.557 17.484 27.979 1.00 0.00 H +ATOM 487 OH2 TIP3W 163 21.603 19.575 9.988 1.00 0.00 O +ATOM 488 H1 TIP3W 163 21.110 19.935 9.195 1.00 0.00 H +ATOM 489 H2 TIP3W 163 21.950 20.335 10.538 1.00 0.00 H +ATOM 490 OH2 TIP3W 164 2.976 17.244 2.780 1.00 0.00 O +ATOM 491 H1 TIP3W 164 3.488 18.078 2.571 1.00 0.00 H +ATOM 492 H2 TIP3W 164 3.606 16.539 3.106 1.00 0.00 H +ATOM 493 OH2 TIP3W 165 24.598 12.445 16.717 1.00 0.00 O +ATOM 494 H1 TIP3W 165 24.483 12.234 15.746 1.00 0.00 H +ATOM 495 H2 TIP3W 165 23.795 12.940 17.049 1.00 0.00 H +ATOM 496 OH2 TIP3W 166 20.125 13.130 6.525 1.00 0.00 O +ATOM 497 H1 TIP3W 166 20.331 12.238 6.123 1.00 0.00 H +ATOM 498 H2 TIP3W 166 20.855 13.775 6.298 1.00 0.00 H +ATOM 499 OH2 TIP3W 167 17.401 8.954 4.962 1.00 0.00 O +ATOM 500 H1 TIP3W 167 16.671 8.914 5.645 1.00 0.00 H +ATOM 501 H2 TIP3W 167 17.162 8.373 4.184 1.00 0.00 H +ATOM 502 OH2 TIP3W 168 16.270 18.205 27.582 1.00 0.00 O +ATOM 503 H1 TIP3W 168 15.829 17.359 27.884 1.00 0.00 H +ATOM 504 H2 TIP3W 168 15.981 18.417 26.649 1.00 0.00 H +ATOM 505 OH2 TIP3W 169 7.053 24.436 22.637 1.00 0.00 O +ATOM 506 H1 TIP3W 169 7.845 24.292 23.231 1.00 0.00 H +ATOM 507 H2 TIP3W 169 7.119 23.833 21.841 1.00 0.00 H +ATOM 508 OH2 TIP3W 170 19.033 14.309 15.385 1.00 0.00 O +ATOM 509 H1 TIP3W 170 18.286 14.974 15.345 1.00 0.00 H +ATOM 510 H2 TIP3W 170 18.710 13.425 15.048 1.00 0.00 H +ATOM 511 OH2 TIP3W 171 8.778 5.678 3.721 1.00 0.00 O +ATOM 512 H1 TIP3W 171 7.991 5.133 4.011 1.00 0.00 H +ATOM 513 H2 TIP3W 171 8.704 6.600 4.102 1.00 0.00 H +ATOM 514 OH2 TIP3W 172 9.651 19.201 5.070 1.00 0.00 O +ATOM 515 H1 TIP3W 172 9.339 18.310 5.403 1.00 0.00 H +ATOM 516 H2 TIP3W 172 10.488 19.082 4.535 1.00 0.00 H +ATOM 517 OH2 TIP3W 173 16.759 24.340 16.694 1.00 0.00 O +ATOM 518 H1 TIP3W 173 17.430 24.836 16.143 1.00 0.00 H +ATOM 519 H2 TIP3W 173 16.201 24.993 17.207 1.00 0.00 H +ATOM 520 OH2 TIP3W 174 24.175 1.349 11.598 1.00 0.00 O +ATOM 521 H1 TIP3W 174 24.640 2.044 12.147 1.00 0.00 H +ATOM 522 H2 TIP3W 174 23.360 1.747 11.176 1.00 0.00 H +ATOM 523 OH2 TIP3W 175 2.135 17.838 20.536 1.00 0.00 O +ATOM 524 H1 TIP3W 175 1.431 17.129 20.572 1.00 0.00 H +ATOM 525 H2 TIP3W 175 2.533 17.867 19.619 1.00 0.00 H +ATOM 526 OH2 TIP3W 176 23.364 22.447 27.962 1.00 0.00 O +ATOM 527 H1 TIP3W 176 22.470 22.001 27.911 1.00 0.00 H +ATOM 528 H2 TIP3W 176 24.070 21.818 27.636 1.00 0.00 H +ATOM 529 OH2 TIP3W 177 3.954 6.903 6.171 1.00 0.00 O +ATOM 530 H1 TIP3W 177 4.654 7.422 5.681 1.00 0.00 H +ATOM 531 H2 TIP3W 177 4.309 5.996 6.399 1.00 0.00 H +ATOM 532 OH2 TIP3W 178 19.824 20.497 22.296 1.00 0.00 O +ATOM 533 H1 TIP3W 178 20.626 20.582 21.704 1.00 0.00 H +ATOM 534 H2 TIP3W 178 19.041 20.944 21.863 1.00 0.00 H +ATOM 535 OH2 TIP3W 179 10.729 25.221 9.036 1.00 0.00 O +ATOM 536 H1 TIP3W 179 11.546 25.681 8.687 1.00 0.00 H +ATOM 537 H2 TIP3W 179 10.982 24.325 9.402 1.00 0.00 H +ATOM 538 OH2 TIP3W 180 8.952 5.534 16.217 1.00 0.00 O +ATOM 539 H1 TIP3W 180 9.438 4.853 15.667 1.00 0.00 H +ATOM 540 H2 TIP3W 180 7.970 5.349 16.184 1.00 0.00 H +ATOM 541 OH2 TIP3W 181 1.250 23.072 17.983 1.00 0.00 O +ATOM 542 H1 TIP3W 181 2.174 23.456 17.971 1.00 0.00 H +ATOM 543 H2 TIP3W 181 0.646 23.674 18.506 1.00 0.00 H +ATOM 544 OH2 TIP3W 182 23.393 22.227 13.643 1.00 0.00 O +ATOM 545 H1 TIP3W 182 22.820 21.418 13.512 1.00 0.00 H +ATOM 546 H2 TIP3W 182 23.604 22.633 12.753 1.00 0.00 H +ATOM 547 OH2 TIP3W 183 7.623 20.649 10.274 1.00 0.00 O +ATOM 548 H1 TIP3W 183 7.216 19.782 9.985 1.00 0.00 H +ATOM 549 H2 TIP3W 183 7.207 21.400 9.759 1.00 0.00 H +ATOM 550 OH2 TIP3W 184 23.383 1.569 3.904 1.00 0.00 O +ATOM 551 H1 TIP3W 184 24.185 0.972 3.909 1.00 0.00 H +ATOM 552 H2 TIP3W 184 22.939 1.539 4.800 1.00 0.00 H +ATOM 553 OH2 TIP3W 185 25.768 20.650 22.812 1.00 0.00 O +ATOM 554 H1 TIP3W 185 25.186 21.448 22.648 1.00 0.00 H +ATOM 555 H2 TIP3W 185 26.380 20.837 23.580 1.00 0.00 H +ATOM 556 OH2 TIP3W 186 25.399 18.754 25.073 1.00 0.00 O +ATOM 557 H1 TIP3W 186 25.059 19.497 25.649 1.00 0.00 H +ATOM 558 H2 TIP3W 186 24.938 18.782 24.186 1.00 0.00 H +ATOM 559 OH2 TIP3W 187 2.958 4.839 12.708 1.00 0.00 O +ATOM 560 H1 TIP3W 187 3.080 5.831 12.753 1.00 0.00 H +ATOM 561 H2 TIP3W 187 3.785 4.386 13.041 1.00 0.00 H +ATOM 562 OH2 TIP3W 188 12.494 2.805 16.346 1.00 0.00 O +ATOM 563 H1 TIP3W 188 13.186 3.090 17.010 1.00 0.00 H +ATOM 564 H2 TIP3W 188 12.541 1.814 16.220 1.00 0.00 H +ATOM 565 OH2 TIP3W 189 16.854 24.269 8.270 1.00 0.00 O +ATOM 566 H1 TIP3W 189 16.362 24.210 9.140 1.00 0.00 H +ATOM 567 H2 TIP3W 189 16.234 24.599 7.558 1.00 0.00 H +ATOM 568 OH2 TIP3W 190 1.967 18.443 22.884 1.00 0.00 O +ATOM 569 H1 TIP3W 190 2.155 17.493 23.136 1.00 0.00 H +ATOM 570 H2 TIP3W 190 1.503 18.904 23.641 1.00 0.00 H +ATOM 571 OH2 TIP3W 191 0.027 17.941 4.967 1.00 0.00 O +ATOM 572 H1 TIP3W 191 0.489 18.245 4.133 1.00 0.00 H +ATOM 573 H2 TIP3W 191 0.478 18.343 5.764 1.00 0.00 H +ATOM 574 OH2 TIP3W 192 27.493 23.820 21.849 1.00 0.00 O +ATOM 575 H1 TIP3W 192 26.963 23.594 21.032 1.00 0.00 H +ATOM 576 H2 TIP3W 192 27.119 24.646 22.272 1.00 0.00 H +ATOM 577 OH2 TIP3W 193 4.167 10.539 7.353 1.00 0.00 O +ATOM 578 H1 TIP3W 193 4.556 10.321 8.249 1.00 0.00 H +ATOM 579 H2 TIP3W 193 3.254 10.929 7.473 1.00 0.00 H +ATOM 580 OH2 TIP3W 194 9.581 23.123 10.947 1.00 0.00 O +ATOM 581 H1 TIP3W 194 9.933 22.194 11.066 1.00 0.00 H +ATOM 582 H2 TIP3W 194 8.981 23.152 10.148 1.00 0.00 H +ATOM 583 OH2 TIP3W 195 20.492 0.587 19.858 1.00 0.00 O +ATOM 584 H1 TIP3W 195 21.431 0.252 19.944 1.00 0.00 H +ATOM 585 H2 TIP3W 195 20.505 1.543 19.563 1.00 0.00 H +ATOM 586 OH2 TIP3W 196 26.687 20.872 13.338 1.00 0.00 O +ATOM 587 H1 TIP3W 196 25.819 21.356 13.220 1.00 0.00 H +ATOM 588 H2 TIP3W 196 27.418 21.533 13.507 1.00 0.00 H +ATOM 589 OH2 TIP3W 197 7.401 18.738 14.062 1.00 0.00 O +ATOM 590 H1 TIP3W 197 6.407 18.693 13.955 1.00 0.00 H +ATOM 591 H2 TIP3W 197 7.622 19.100 14.968 1.00 0.00 H +ATOM 592 OH2 TIP3W 198 7.119 0.948 16.777 1.00 0.00 O +ATOM 593 H1 TIP3W 198 7.319 0.010 16.496 1.00 0.00 H +ATOM 594 H2 TIP3W 198 6.146 1.030 16.996 1.00 0.00 H +ATOM 595 OH2 TIP3W 199 11.579 23.123 20.840 1.00 0.00 O +ATOM 596 H1 TIP3W 199 11.555 24.019 20.397 1.00 0.00 H +ATOM 597 H2 TIP3W 199 11.414 23.231 21.821 1.00 0.00 H +ATOM 598 OH2 TIP3W 200 20.765 20.687 26.317 1.00 0.00 O +ATOM 599 H1 TIP3W 200 20.239 20.638 27.167 1.00 0.00 H +ATOM 600 H2 TIP3W 200 20.177 20.443 25.546 1.00 0.00 H +ATOM 601 OH2 TIP3W 201 3.077 8.660 17.371 1.00 0.00 O +ATOM 602 H1 TIP3W 201 2.104 8.611 17.601 1.00 0.00 H +ATOM 603 H2 TIP3W 201 3.483 9.461 17.811 1.00 0.00 H +ATOM 604 OH2 TIP3W 202 21.932 18.198 14.143 1.00 0.00 O +ATOM 605 H1 TIP3W 202 21.827 18.401 13.169 1.00 0.00 H +ATOM 606 H2 TIP3W 202 21.184 17.606 14.443 1.00 0.00 H +ATOM 607 OH2 TIP3W 203 5.322 18.058 20.773 1.00 0.00 O +ATOM 608 H1 TIP3W 203 6.188 18.495 21.017 1.00 0.00 H +ATOM 609 H2 TIP3W 203 5.404 17.068 20.886 1.00 0.00 H +ATOM 610 OH2 TIP3W 204 15.244 9.220 14.665 1.00 0.00 O +ATOM 611 H1 TIP3W 204 15.343 8.329 15.108 1.00 0.00 H +ATOM 612 H2 TIP3W 204 15.592 9.935 15.271 1.00 0.00 H +ATOM 613 OH2 TIP3W 205 15.612 16.159 22.033 1.00 0.00 O +ATOM 614 H1 TIP3W 205 16.186 16.353 22.829 1.00 0.00 H +ATOM 615 H2 TIP3W 205 15.047 16.959 21.827 1.00 0.00 H +ATOM 616 OH2 TIP3W 206 10.576 16.787 26.385 1.00 0.00 O +ATOM 617 H1 TIP3W 206 10.933 17.542 25.833 1.00 0.00 H +ATOM 618 H2 TIP3W 206 10.222 17.144 27.249 1.00 0.00 H +ATOM 619 OH2 TIP3W 207 25.134 9.900 9.405 1.00 0.00 O +ATOM 620 H1 TIP3W 207 24.420 9.202 9.336 1.00 0.00 H +ATOM 621 H2 TIP3W 207 25.000 10.432 10.241 1.00 0.00 H +ATOM 622 OH2 TIP3W 208 18.688 6.099 7.936 1.00 0.00 O +ATOM 623 H1 TIP3W 208 19.227 6.911 7.709 1.00 0.00 H +ATOM 624 H2 TIP3W 208 18.078 6.308 8.701 1.00 0.00 H +ATOM 625 OH2 TIP3W 209 21.011 23.734 19.455 1.00 0.00 O +ATOM 626 H1 TIP3W 209 20.670 24.334 20.179 1.00 0.00 H +ATOM 627 H2 TIP3W 209 20.526 22.859 19.492 1.00 0.00 H +ATOM 628 OH2 TIP3W 210 9.354 19.814 24.245 1.00 0.00 O +ATOM 629 H1 TIP3W 210 9.394 18.840 24.470 1.00 0.00 H +ATOM 630 H2 TIP3W 210 9.608 20.352 25.049 1.00 0.00 H +ATOM 631 OH2 TIP3W 211 8.833 8.843 13.409 1.00 0.00 O +ATOM 632 H1 TIP3W 211 9.430 8.042 13.355 1.00 0.00 H +ATOM 633 H2 TIP3W 211 9.350 9.661 13.158 1.00 0.00 H +ATOM 634 OH2 TIP3W 212 2.365 22.212 12.960 1.00 0.00 O +ATOM 635 H1 TIP3W 212 2.813 22.752 12.247 1.00 0.00 H +ATOM 636 H2 TIP3W 212 1.417 22.033 12.696 1.00 0.00 H +ATOM 637 OH2 TIP3W 213 4.009 21.413 1.549 1.00 0.00 O +ATOM 638 H1 TIP3W 213 4.511 20.551 1.627 1.00 0.00 H +ATOM 639 H2 TIP3W 213 3.966 21.687 0.588 1.00 0.00 H +ATOM 640 OH2 TIP3W 214 10.711 13.058 13.111 1.00 0.00 O +ATOM 641 H1 TIP3W 214 10.206 13.599 12.438 1.00 0.00 H +ATOM 642 H2 TIP3W 214 10.067 12.532 13.668 1.00 0.00 H +ATOM 643 OH2 TIP3W 215 21.399 4.883 12.620 1.00 0.00 O +ATOM 644 H1 TIP3W 215 21.937 4.144 13.026 1.00 0.00 H +ATOM 645 H2 TIP3W 215 20.779 4.505 11.932 1.00 0.00 H +ATOM 646 OH2 TIP3W 216 6.511 22.625 1.307 1.00 0.00 O +ATOM 647 H1 TIP3W 216 6.464 21.638 1.466 1.00 0.00 H +ATOM 648 H2 TIP3W 216 7.010 23.060 2.056 1.00 0.00 H +ATOM 649 OH2 TIP3W 217 18.308 17.946 9.431 1.00 0.00 O +ATOM 650 H1 TIP3W 217 19.248 18.188 9.672 1.00 0.00 H +ATOM 651 H2 TIP3W 217 17.877 17.475 10.201 1.00 0.00 H +ATOM 652 OH2 TIP3W 218 7.489 1.253 24.935 1.00 0.00 O +ATOM 653 H1 TIP3W 218 8.412 1.584 24.735 1.00 0.00 H +ATOM 654 H2 TIP3W 218 7.540 0.324 25.301 1.00 0.00 H +ATOM 655 OH2 TIP3W 219 19.514 7.735 17.288 1.00 0.00 O +ATOM 656 H1 TIP3W 219 19.990 7.112 16.667 1.00 0.00 H +ATOM 657 H2 TIP3W 219 19.898 8.654 17.197 1.00 0.00 H +ATOM 658 OH2 TIP3W 220 4.382 22.343 6.794 1.00 0.00 O +ATOM 659 H1 TIP3W 220 5.244 21.875 6.597 1.00 0.00 H +ATOM 660 H2 TIP3W 220 4.414 23.271 6.422 1.00 0.00 H +ATOM 661 OH2 TIP3W 221 5.175 15.734 11.576 1.00 0.00 O +ATOM 662 H1 TIP3W 221 4.219 16.028 11.550 1.00 0.00 H +ATOM 663 H2 TIP3W 221 5.770 16.538 11.595 1.00 0.00 H +ATOM 664 OH2 TIP3W 222 23.351 7.417 12.829 1.00 0.00 O +ATOM 665 H1 TIP3W 222 23.215 8.020 12.042 1.00 0.00 H +ATOM 666 H2 TIP3W 222 23.217 6.466 12.547 1.00 0.00 H +ATOM 667 OH2 TIP3W 223 20.608 1.452 13.934 1.00 0.00 O +ATOM 668 H1 TIP3W 223 20.662 0.528 14.313 1.00 0.00 H +ATOM 669 H2 TIP3W 223 19.653 1.748 13.910 1.00 0.00 H +ATOM 670 OH2 TIP3W 224 22.294 19.833 23.613 1.00 0.00 O +ATOM 671 H1 TIP3W 224 21.944 18.910 23.455 1.00 0.00 H +ATOM 672 H2 TIP3W 224 21.528 20.468 23.712 1.00 0.00 H +ATOM 673 OH2 TIP3W 225 13.988 26.292 4.671 1.00 0.00 O +ATOM 674 H1 TIP3W 225 13.347 27.000 4.970 1.00 0.00 H +ATOM 675 H2 TIP3W 225 14.012 26.265 3.671 1.00 0.00 H +ATOM 676 OH2 TIP3W 226 27.255 8.786 21.897 1.00 0.00 O +ATOM 677 H1 TIP3W 226 27.370 7.803 22.041 1.00 0.00 H +ATOM 678 H2 TIP3W 226 26.314 9.047 22.111 1.00 0.00 H +ATOM 679 OH2 TIP3W 227 8.684 23.738 19.216 1.00 0.00 O +ATOM 680 H1 TIP3W 227 9.442 24.376 19.354 1.00 0.00 H +ATOM 681 H2 TIP3W 227 7.881 24.239 18.891 1.00 0.00 H +ATOM 682 OH2 TIP3W 228 9.943 22.320 13.474 1.00 0.00 O +ATOM 683 H1 TIP3W 228 8.946 22.299 13.405 1.00 0.00 H +ATOM 684 H2 TIP3W 228 10.209 22.706 14.357 1.00 0.00 H +ATOM 685 OH2 TIP3W 229 7.842 25.227 10.728 1.00 0.00 O +ATOM 686 H1 TIP3W 229 8.269 25.046 11.614 1.00 0.00 H +ATOM 687 H2 TIP3W 229 8.333 25.966 10.267 1.00 0.00 H +ATOM 688 OH2 TIP3W 230 10.200 25.791 6.260 1.00 0.00 O +ATOM 689 H1 TIP3W 230 9.550 26.062 6.971 1.00 0.00 H +ATOM 690 H2 TIP3W 230 9.988 24.864 5.950 1.00 0.00 H +ATOM 691 OH2 TIP3W 231 7.747 10.452 18.985 1.00 0.00 O +ATOM 692 H1 TIP3W 231 7.219 9.864 19.598 1.00 0.00 H +ATOM 693 H2 TIP3W 231 8.167 11.192 19.510 1.00 0.00 H +ATOM 694 OH2 TIP3W 232 24.466 22.352 19.406 1.00 0.00 O +ATOM 695 H1 TIP3W 232 24.508 22.012 20.346 1.00 0.00 H +ATOM 696 H2 TIP3W 232 23.533 22.252 19.057 1.00 0.00 H +ATOM 697 OH2 TIP3W 233 20.500 27.466 19.317 1.00 0.00 O +ATOM 698 H1 TIP3W 233 19.961 26.725 18.916 1.00 0.00 H +ATOM 699 H2 TIP3W 233 20.411 27.442 20.313 1.00 0.00 H +ATOM 700 OH2 TIP3W 234 7.150 12.109 15.780 1.00 0.00 O +ATOM 701 H1 TIP3W 234 7.413 13.056 15.590 1.00 0.00 H +ATOM 702 H2 TIP3W 234 7.370 11.537 14.989 1.00 0.00 H +ATOM 703 OH2 TIP3W 235 7.622 7.778 15.825 1.00 0.00 O +ATOM 704 H1 TIP3W 235 8.044 8.682 15.746 1.00 0.00 H +ATOM 705 H2 TIP3W 235 6.680 7.820 15.492 1.00 0.00 H +ATOM 706 OH2 TIP3W 236 19.063 11.833 1.494 1.00 0.00 O +ATOM 707 H1 TIP3W 236 18.928 12.784 1.775 1.00 0.00 H +ATOM 708 H2 TIP3W 236 18.261 11.519 0.985 1.00 0.00 H +ATOM 709 OH2 TIP3W 237 14.163 18.529 5.246 1.00 0.00 O +ATOM 710 H1 TIP3W 237 14.966 18.851 4.743 1.00 0.00 H +ATOM 711 H2 TIP3W 237 13.520 19.285 5.364 1.00 0.00 H +ATOM 712 OH2 TIP3W 238 0.942 0.529 11.961 1.00 0.00 O +ATOM 713 H1 TIP3W 238 1.509 -0.006 12.587 1.00 0.00 H +ATOM 714 H2 TIP3W 238 0.002 0.557 12.303 1.00 0.00 H +ATOM 715 OH2 TIP3W 239 1.937 2.533 13.363 1.00 0.00 O +ATOM 716 H1 TIP3W 239 2.824 2.340 12.942 1.00 0.00 H +ATOM 717 H2 TIP3W 239 2.062 2.712 14.339 1.00 0.00 H +ATOM 718 OH2 TIP3W 240 26.435 20.979 3.006 1.00 0.00 O +ATOM 719 H1 TIP3W 240 26.795 20.046 2.977 1.00 0.00 H +ATOM 720 H2 TIP3W 240 25.472 20.956 3.276 1.00 0.00 H +ATOM 721 OH2 TIP3W 241 22.084 10.976 10.645 1.00 0.00 O +ATOM 722 H1 TIP3W 241 22.821 11.653 10.640 1.00 0.00 H +ATOM 723 H2 TIP3W 241 22.427 10.112 11.013 1.00 0.00 H +ATOM 724 OH2 TIP3W 242 19.126 26.505 26.826 1.00 0.00 O +ATOM 725 H1 TIP3W 242 19.867 27.151 27.011 1.00 0.00 H +ATOM 726 H2 TIP3W 242 18.868 26.561 25.861 1.00 0.00 H +ATOM 727 OH2 TIP3W 243 11.859 22.713 12.081 1.00 0.00 O +ATOM 728 H1 TIP3W 243 12.024 23.694 12.189 1.00 0.00 H +ATOM 729 H2 TIP3W 243 12.717 22.215 12.210 1.00 0.00 H +ATOM 730 OH2 TIP3W 244 20.966 13.657 16.910 1.00 0.00 O +ATOM 731 H1 TIP3W 244 21.506 12.943 16.464 1.00 0.00 H +ATOM 732 H2 TIP3W 244 20.288 13.234 17.512 1.00 0.00 H +ATOM 733 OH2 TIP3W 245 10.141 15.617 14.606 1.00 0.00 O +ATOM 734 H1 TIP3W 245 9.676 16.022 13.818 1.00 0.00 H +ATOM 735 H2 TIP3W 245 9.478 15.449 15.335 1.00 0.00 H +ATOM 736 OH2 TIP3W 246 18.492 23.799 21.830 1.00 0.00 O +ATOM 737 H1 TIP3W 246 19.124 23.121 21.454 1.00 0.00 H +ATOM 738 H2 TIP3W 246 18.923 24.264 22.603 1.00 0.00 H +ATOM 739 OH2 TIP3W 247 18.620 8.246 20.290 1.00 0.00 O +ATOM 740 H1 TIP3W 247 17.951 7.509 20.390 1.00 0.00 H +ATOM 741 H2 TIP3W 247 19.484 7.869 19.957 1.00 0.00 H +ATOM 742 OH2 TIP3W 248 23.832 17.639 26.691 1.00 0.00 O +ATOM 743 H1 TIP3W 248 24.580 17.106 27.088 1.00 0.00 H +ATOM 744 H2 TIP3W 248 23.414 18.205 27.401 1.00 0.00 H +ATOM 745 OH2 TIP3W 249 17.225 10.772 18.245 1.00 0.00 O +ATOM 746 H1 TIP3W 249 17.921 11.222 17.683 1.00 0.00 H +ATOM 747 H2 TIP3W 249 17.650 10.042 18.780 1.00 0.00 H +ATOM 748 OH2 TIP3W 250 20.360 8.804 26.690 1.00 0.00 O +ATOM 749 H1 TIP3W 250 19.573 8.294 26.341 1.00 0.00 H +ATOM 750 H2 TIP3W 250 20.051 9.469 27.370 1.00 0.00 H +ATOM 751 OH2 TIP3W 251 12.706 20.479 16.992 1.00 0.00 O +ATOM 752 H1 TIP3W 251 11.847 20.051 16.710 1.00 0.00 H +ATOM 753 H2 TIP3W 251 12.530 21.420 17.284 1.00 0.00 H +ATOM 754 OH2 TIP3W 252 21.023 24.235 12.346 1.00 0.00 O +ATOM 755 H1 TIP3W 252 20.066 24.404 12.107 1.00 0.00 H +ATOM 756 H2 TIP3W 252 21.506 23.868 11.550 1.00 0.00 H +ATOM 757 OH2 TIP3W 253 6.254 3.853 13.116 1.00 0.00 O +ATOM 758 H1 TIP3W 253 6.347 3.292 13.940 1.00 0.00 H +ATOM 759 H2 TIP3W 253 7.013 3.660 12.494 1.00 0.00 H +ATOM 760 OH2 TIP3W 254 2.678 2.773 24.143 1.00 0.00 O +ATOM 761 H1 TIP3W 254 3.146 3.449 23.573 1.00 0.00 H +ATOM 762 H2 TIP3W 254 3.050 2.804 25.070 1.00 0.00 H +ATOM 763 OH2 TIP3W 255 27.195 26.452 16.633 1.00 0.00 O +ATOM 764 H1 TIP3W 255 27.968 25.846 16.817 1.00 0.00 H +ATOM 765 H2 TIP3W 255 27.534 27.363 16.395 1.00 0.00 H +ATOM 766 OH2 TIP3W 256 21.974 27.025 7.960 1.00 0.00 O +ATOM 767 H1 TIP3W 256 22.505 27.452 8.692 1.00 0.00 H +ATOM 768 H2 TIP3W 256 21.238 26.476 8.357 1.00 0.00 H +ATOM 769 OH2 TIP3W 257 17.972 10.308 10.925 1.00 0.00 O +ATOM 770 H1 TIP3W 257 18.630 9.568 11.064 1.00 0.00 H +ATOM 771 H2 TIP3W 257 18.277 11.123 11.420 1.00 0.00 H +ATOM 772 OH2 TIP3W 258 21.900 23.284 24.396 1.00 0.00 O +ATOM 773 H1 TIP3W 258 22.175 24.056 24.970 1.00 0.00 H +ATOM 774 H2 TIP3W 258 22.413 22.469 24.665 1.00 0.00 H +ATOM 775 OH2 TIP3W 259 10.780 3.949 17.175 1.00 0.00 O +ATOM 776 H1 TIP3W 259 10.020 4.169 17.788 1.00 0.00 H +ATOM 777 H2 TIP3W 259 11.399 4.732 17.117 1.00 0.00 H +ATOM 778 OH2 TIP3W 260 3.474 5.237 9.970 1.00 0.00 O +ATOM 779 H1 TIP3W 260 3.712 4.276 9.827 1.00 0.00 H +ATOM 780 H2 TIP3W 260 4.265 5.725 10.341 1.00 0.00 H +ATOM 781 OH2 TIP3W 261 12.057 5.051 12.653 1.00 0.00 O +ATOM 782 H1 TIP3W 261 11.103 4.857 12.424 1.00 0.00 H +ATOM 783 H2 TIP3W 261 12.206 6.040 12.650 1.00 0.00 H +ATOM 784 OH2 TIP3W 262 17.611 23.728 12.801 1.00 0.00 O +ATOM 785 H1 TIP3W 262 17.901 23.496 13.730 1.00 0.00 H +ATOM 786 H2 TIP3W 262 16.638 23.525 12.694 1.00 0.00 H +ATOM 787 OH2 TIP3W 263 1.949 17.153 7.940 1.00 0.00 O +ATOM 788 H1 TIP3W 263 2.858 17.092 7.526 1.00 0.00 H +ATOM 789 H2 TIP3W 263 1.279 16.716 7.340 1.00 0.00 H +ATOM 790 OH2 TIP3W 264 7.890 0.967 13.708 1.00 0.00 O +ATOM 791 H1 TIP3W 264 7.582 0.257 13.075 1.00 0.00 H +ATOM 792 H2 TIP3W 264 8.542 0.575 14.358 1.00 0.00 H +ATOM 793 OH2 TIP3W 265 11.585 13.009 18.673 1.00 0.00 O +ATOM 794 H1 TIP3W 265 11.365 12.343 19.386 1.00 0.00 H +ATOM 795 H2 TIP3W 265 12.495 13.388 18.840 1.00 0.00 H +ATOM 796 OH2 TIP3W 266 13.533 25.119 24.727 1.00 0.00 O +ATOM 797 H1 TIP3W 266 12.703 24.637 24.442 1.00 0.00 H +ATOM 798 H2 TIP3W 266 13.549 26.029 24.313 1.00 0.00 H +ATOM 799 OH2 TIP3W 267 4.985 22.385 11.783 1.00 0.00 O +ATOM 800 H1 TIP3W 267 5.221 21.470 11.454 1.00 0.00 H +ATOM 801 H2 TIP3W 267 5.823 22.901 11.961 1.00 0.00 H +ATOM 802 OH2 TIP3W 268 21.077 20.103 16.891 1.00 0.00 O +ATOM 803 H1 TIP3W 268 20.097 19.923 16.983 1.00 0.00 H +ATOM 804 H2 TIP3W 268 21.514 19.336 16.421 1.00 0.00 H +ATOM 805 OH2 TIP3W 269 1.269 22.539 2.891 1.00 0.00 O +ATOM 806 H1 TIP3W 269 0.434 22.006 3.026 1.00 0.00 H +ATOM 807 H2 TIP3W 269 1.765 22.608 3.757 1.00 0.00 H +ATOM 808 OH2 TIP3W 270 8.661 7.022 1.090 1.00 0.00 O +ATOM 809 H1 TIP3W 270 7.954 7.715 1.234 1.00 0.00 H +ATOM 810 H2 TIP3W 270 9.563 7.436 1.213 1.00 0.00 H +END diff --git a/test/input/Systems/K_CHANNEL_TIP3/Base/water_reservior_for_protein_cl_water_rev_1.psf b/test/input/Systems/K_CHANNEL_TIP3/Base/water_reservior_for_protein_cl_water_rev_1.psf new file mode 100644 index 000000000..d7c8f6a8d --- /dev/null +++ b/test/input/Systems/K_CHANNEL_TIP3/Base/water_reservior_for_protein_cl_water_rev_1.psf @@ -0,0 +1,1169 @@ +PSF + + 3 !NTITLE + REMARKS this file WT1er_reservior_for_protein_cl_WT1er - created by mBuild/foyer using the + REMARKS parameters from the {'WT1': 'files/ffxml/pore-spce.xml'} force field via MoSDef + REMARKS created on 2021-01-28 11:37:28.470360 + + + 810 !NATOM + 1 WT1 1 TIP3 OH2 OT -0.834000 15.9994 + 2 WT1 1 TIP3 H1 HT 0.417000 1.0080 + 3 WT1 1 TIP3 H2 HT 0.417000 1.0080 + 4 WT1 2 TIP3 OH2 OT -0.834000 15.9994 + 5 WT1 2 TIP3 H1 HT 0.417000 1.0080 + 6 WT1 2 TIP3 H2 HT 0.417000 1.0080 + 7 WT1 3 TIP3 OH2 OT -0.834000 15.9994 + 8 WT1 3 TIP3 H1 HT 0.417000 1.0080 + 9 WT1 3 TIP3 H2 HT 0.417000 1.0080 + 10 WT1 4 TIP3 OH2 OT -0.834000 15.9994 + 11 WT1 4 TIP3 H1 HT 0.417000 1.0080 + 12 WT1 4 TIP3 H2 HT 0.417000 1.0080 + 13 WT1 5 TIP3 OH2 OT -0.834000 15.9994 + 14 WT1 5 TIP3 H1 HT 0.417000 1.0080 + 15 WT1 5 TIP3 H2 HT 0.417000 1.0080 + 16 WT1 6 TIP3 OH2 OT -0.834000 15.9994 + 17 WT1 6 TIP3 H1 HT 0.417000 1.0080 + 18 WT1 6 TIP3 H2 HT 0.417000 1.0080 + 19 WT1 7 TIP3 OH2 OT -0.834000 15.9994 + 20 WT1 7 TIP3 H1 HT 0.417000 1.0080 + 21 WT1 7 TIP3 H2 HT 0.417000 1.0080 + 22 WT1 8 TIP3 OH2 OT -0.834000 15.9994 + 23 WT1 8 TIP3 H1 HT 0.417000 1.0080 + 24 WT1 8 TIP3 H2 HT 0.417000 1.0080 + 25 WT1 9 TIP3 OH2 OT -0.834000 15.9994 + 26 WT1 9 TIP3 H1 HT 0.417000 1.0080 + 27 WT1 9 TIP3 H2 HT 0.417000 1.0080 + 28 WT1 10 TIP3 OH2 OT -0.834000 15.9994 + 29 WT1 10 TIP3 H1 HT 0.417000 1.0080 + 30 WT1 10 TIP3 H2 HT 0.417000 1.0080 + 31 WT1 11 TIP3 OH2 OT -0.834000 15.9994 + 32 WT1 11 TIP3 H1 HT 0.417000 1.0080 + 33 WT1 11 TIP3 H2 HT 0.417000 1.0080 + 34 WT1 12 TIP3 OH2 OT -0.834000 15.9994 + 35 WT1 12 TIP3 H1 HT 0.417000 1.0080 + 36 WT1 12 TIP3 H2 HT 0.417000 1.0080 + 37 WT1 13 TIP3 OH2 OT -0.834000 15.9994 + 38 WT1 13 TIP3 H1 HT 0.417000 1.0080 + 39 WT1 13 TIP3 H2 HT 0.417000 1.0080 + 40 WT1 14 TIP3 OH2 OT -0.834000 15.9994 + 41 WT1 14 TIP3 H1 HT 0.417000 1.0080 + 42 WT1 14 TIP3 H2 HT 0.417000 1.0080 + 43 WT1 15 TIP3 OH2 OT -0.834000 15.9994 + 44 WT1 15 TIP3 H1 HT 0.417000 1.0080 + 45 WT1 15 TIP3 H2 HT 0.417000 1.0080 + 46 WT1 16 TIP3 OH2 OT -0.834000 15.9994 + 47 WT1 16 TIP3 H1 HT 0.417000 1.0080 + 48 WT1 16 TIP3 H2 HT 0.417000 1.0080 + 49 WT1 17 TIP3 OH2 OT -0.834000 15.9994 + 50 WT1 17 TIP3 H1 HT 0.417000 1.0080 + 51 WT1 17 TIP3 H2 HT 0.417000 1.0080 + 52 WT1 18 TIP3 OH2 OT -0.834000 15.9994 + 53 WT1 18 TIP3 H1 HT 0.417000 1.0080 + 54 WT1 18 TIP3 H2 HT 0.417000 1.0080 + 55 WT1 19 TIP3 OH2 OT -0.834000 15.9994 + 56 WT1 19 TIP3 H1 HT 0.417000 1.0080 + 57 WT1 19 TIP3 H2 HT 0.417000 1.0080 + 58 WT1 20 TIP3 OH2 OT -0.834000 15.9994 + 59 WT1 20 TIP3 H1 HT 0.417000 1.0080 + 60 WT1 20 TIP3 H2 HT 0.417000 1.0080 + 61 WT1 21 TIP3 OH2 OT -0.834000 15.9994 + 62 WT1 21 TIP3 H1 HT 0.417000 1.0080 + 63 WT1 21 TIP3 H2 HT 0.417000 1.0080 + 64 WT1 22 TIP3 OH2 OT -0.834000 15.9994 + 65 WT1 22 TIP3 H1 HT 0.417000 1.0080 + 66 WT1 22 TIP3 H2 HT 0.417000 1.0080 + 67 WT1 23 TIP3 OH2 OT -0.834000 15.9994 + 68 WT1 23 TIP3 H1 HT 0.417000 1.0080 + 69 WT1 23 TIP3 H2 HT 0.417000 1.0080 + 70 WT1 24 TIP3 OH2 OT -0.834000 15.9994 + 71 WT1 24 TIP3 H1 HT 0.417000 1.0080 + 72 WT1 24 TIP3 H2 HT 0.417000 1.0080 + 73 WT1 25 TIP3 OH2 OT -0.834000 15.9994 + 74 WT1 25 TIP3 H1 HT 0.417000 1.0080 + 75 WT1 25 TIP3 H2 HT 0.417000 1.0080 + 76 WT1 26 TIP3 OH2 OT -0.834000 15.9994 + 77 WT1 26 TIP3 H1 HT 0.417000 1.0080 + 78 WT1 26 TIP3 H2 HT 0.417000 1.0080 + 79 WT1 27 TIP3 OH2 OT -0.834000 15.9994 + 80 WT1 27 TIP3 H1 HT 0.417000 1.0080 + 81 WT1 27 TIP3 H2 HT 0.417000 1.0080 + 82 WT1 28 TIP3 OH2 OT -0.834000 15.9994 + 83 WT1 28 TIP3 H1 HT 0.417000 1.0080 + 84 WT1 28 TIP3 H2 HT 0.417000 1.0080 + 85 WT1 29 TIP3 OH2 OT -0.834000 15.9994 + 86 WT1 29 TIP3 H1 HT 0.417000 1.0080 + 87 WT1 29 TIP3 H2 HT 0.417000 1.0080 + 88 WT1 30 TIP3 OH2 OT -0.834000 15.9994 + 89 WT1 30 TIP3 H1 HT 0.417000 1.0080 + 90 WT1 30 TIP3 H2 HT 0.417000 1.0080 + 91 WT1 31 TIP3 OH2 OT -0.834000 15.9994 + 92 WT1 31 TIP3 H1 HT 0.417000 1.0080 + 93 WT1 31 TIP3 H2 HT 0.417000 1.0080 + 94 WT1 32 TIP3 OH2 OT -0.834000 15.9994 + 95 WT1 32 TIP3 H1 HT 0.417000 1.0080 + 96 WT1 32 TIP3 H2 HT 0.417000 1.0080 + 97 WT1 33 TIP3 OH2 OT -0.834000 15.9994 + 98 WT1 33 TIP3 H1 HT 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154 TIP3 OH2 OT -0.834000 15.9994 + 461 WT1 154 TIP3 H1 HT 0.417000 1.0080 + 462 WT1 154 TIP3 H2 HT 0.417000 1.0080 + 463 WT1 155 TIP3 OH2 OT -0.834000 15.9994 + 464 WT1 155 TIP3 H1 HT 0.417000 1.0080 + 465 WT1 155 TIP3 H2 HT 0.417000 1.0080 + 466 WT1 156 TIP3 OH2 OT -0.834000 15.9994 + 467 WT1 156 TIP3 H1 HT 0.417000 1.0080 + 468 WT1 156 TIP3 H2 HT 0.417000 1.0080 + 469 WT1 157 TIP3 OH2 OT -0.834000 15.9994 + 470 WT1 157 TIP3 H1 HT 0.417000 1.0080 + 471 WT1 157 TIP3 H2 HT 0.417000 1.0080 + 472 WT1 158 TIP3 OH2 OT -0.834000 15.9994 + 473 WT1 158 TIP3 H1 HT 0.417000 1.0080 + 474 WT1 158 TIP3 H2 HT 0.417000 1.0080 + 475 WT1 159 TIP3 OH2 OT -0.834000 15.9994 + 476 WT1 159 TIP3 H1 HT 0.417000 1.0080 + 477 WT1 159 TIP3 H2 HT 0.417000 1.0080 + 478 WT1 160 TIP3 OH2 OT -0.834000 15.9994 + 479 WT1 160 TIP3 H1 HT 0.417000 1.0080 + 480 WT1 160 TIP3 H2 HT 0.417000 1.0080 + 481 WT1 161 TIP3 OH2 OT -0.834000 15.9994 + 482 WT1 161 TIP3 H1 HT 0.417000 1.0080 + 483 WT1 161 TIP3 H2 HT 0.417000 1.0080 + 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TIP3 H1 HT 0.417000 1.0080 + 651 WT1 217 TIP3 H2 HT 0.417000 1.0080 + 652 WT1 218 TIP3 OH2 OT -0.834000 15.9994 + 653 WT1 218 TIP3 H1 HT 0.417000 1.0080 + 654 WT1 218 TIP3 H2 HT 0.417000 1.0080 + 655 WT1 219 TIP3 OH2 OT -0.834000 15.9994 + 656 WT1 219 TIP3 H1 HT 0.417000 1.0080 + 657 WT1 219 TIP3 H2 HT 0.417000 1.0080 + 658 WT1 220 TIP3 OH2 OT -0.834000 15.9994 + 659 WT1 220 TIP3 H1 HT 0.417000 1.0080 + 660 WT1 220 TIP3 H2 HT 0.417000 1.0080 + 661 WT1 221 TIP3 OH2 OT -0.834000 15.9994 + 662 WT1 221 TIP3 H1 HT 0.417000 1.0080 + 663 WT1 221 TIP3 H2 HT 0.417000 1.0080 + 664 WT1 222 TIP3 OH2 OT -0.834000 15.9994 + 665 WT1 222 TIP3 H1 HT 0.417000 1.0080 + 666 WT1 222 TIP3 H2 HT 0.417000 1.0080 + 667 WT1 223 TIP3 OH2 OT -0.834000 15.9994 + 668 WT1 223 TIP3 H1 HT 0.417000 1.0080 + 669 WT1 223 TIP3 H2 HT 0.417000 1.0080 + 670 WT1 224 TIP3 OH2 OT -0.834000 15.9994 + 671 WT1 224 TIP3 H1 HT 0.417000 1.0080 + 672 WT1 224 TIP3 H2 HT 0.417000 1.0080 + 673 WT1 225 TIP3 OH2 OT -0.834000 15.9994 + 674 WT1 225 TIP3 H1 HT 0.417000 1.0080 + 675 WT1 225 TIP3 H2 HT 0.417000 1.0080 + 676 WT1 226 TIP3 OH2 OT -0.834000 15.9994 + 677 WT1 226 TIP3 H1 HT 0.417000 1.0080 + 678 WT1 226 TIP3 H2 HT 0.417000 1.0080 + 679 WT1 227 TIP3 OH2 OT -0.834000 15.9994 + 680 WT1 227 TIP3 H1 HT 0.417000 1.0080 + 681 WT1 227 TIP3 H2 HT 0.417000 1.0080 + 682 WT1 228 TIP3 OH2 OT -0.834000 15.9994 + 683 WT1 228 TIP3 H1 HT 0.417000 1.0080 + 684 WT1 228 TIP3 H2 HT 0.417000 1.0080 + 685 WT1 229 TIP3 OH2 OT -0.834000 15.9994 + 686 WT1 229 TIP3 H1 HT 0.417000 1.0080 + 687 WT1 229 TIP3 H2 HT 0.417000 1.0080 + 688 WT1 230 TIP3 OH2 OT -0.834000 15.9994 + 689 WT1 230 TIP3 H1 HT 0.417000 1.0080 + 690 WT1 230 TIP3 H2 HT 0.417000 1.0080 + 691 WT1 231 TIP3 OH2 OT -0.834000 15.9994 + 692 WT1 231 TIP3 H1 HT 0.417000 1.0080 + 693 WT1 231 TIP3 H2 HT 0.417000 1.0080 + 694 WT1 232 TIP3 OH2 OT -0.834000 15.9994 + 695 WT1 232 TIP3 H1 HT 0.417000 1.0080 + 696 WT1 232 TIP3 H2 HT 0.417000 1.0080 + 697 WT1 233 TIP3 OH2 OT -0.834000 15.9994 + 698 WT1 233 TIP3 H1 HT 0.417000 1.0080 + 699 WT1 233 TIP3 H2 HT 0.417000 1.0080 + 700 WT1 234 TIP3 OH2 OT -0.834000 15.9994 + 701 WT1 234 TIP3 H1 HT 0.417000 1.0080 + 702 WT1 234 TIP3 H2 HT 0.417000 1.0080 + 703 WT1 235 TIP3 OH2 OT -0.834000 15.9994 + 704 WT1 235 TIP3 H1 HT 0.417000 1.0080 + 705 WT1 235 TIP3 H2 HT 0.417000 1.0080 + 706 WT1 236 TIP3 OH2 OT -0.834000 15.9994 + 707 WT1 236 TIP3 H1 HT 0.417000 1.0080 + 708 WT1 236 TIP3 H2 HT 0.417000 1.0080 + 709 WT1 237 TIP3 OH2 OT -0.834000 15.9994 + 710 WT1 237 TIP3 H1 HT 0.417000 1.0080 + 711 WT1 237 TIP3 H2 HT 0.417000 1.0080 + 712 WT1 238 TIP3 OH2 OT -0.834000 15.9994 + 713 WT1 238 TIP3 H1 HT 0.417000 1.0080 + 714 WT1 238 TIP3 H2 HT 0.417000 1.0080 + 715 WT1 239 TIP3 OH2 OT -0.834000 15.9994 + 716 WT1 239 TIP3 H1 HT 0.417000 1.0080 + 717 WT1 239 TIP3 H2 HT 0.417000 1.0080 + 718 WT1 240 TIP3 OH2 OT -0.834000 15.9994 + 719 WT1 240 TIP3 H1 HT 0.417000 1.0080 + 720 WT1 240 TIP3 H2 HT 0.417000 1.0080 + 721 WT1 241 TIP3 OH2 OT -0.834000 15.9994 + 722 WT1 241 TIP3 H1 HT 0.417000 1.0080 + 723 WT1 241 TIP3 H2 HT 0.417000 1.0080 + 724 WT1 242 TIP3 OH2 OT -0.834000 15.9994 + 725 WT1 242 TIP3 H1 HT 0.417000 1.0080 + 726 WT1 242 TIP3 H2 HT 0.417000 1.0080 + 727 WT1 243 TIP3 OH2 OT -0.834000 15.9994 + 728 WT1 243 TIP3 H1 HT 0.417000 1.0080 + 729 WT1 243 TIP3 H2 HT 0.417000 1.0080 + 730 WT1 244 TIP3 OH2 OT -0.834000 15.9994 + 731 WT1 244 TIP3 H1 HT 0.417000 1.0080 + 732 WT1 244 TIP3 H2 HT 0.417000 1.0080 + 733 WT1 245 TIP3 OH2 OT -0.834000 15.9994 + 734 WT1 245 TIP3 H1 HT 0.417000 1.0080 + 735 WT1 245 TIP3 H2 HT 0.417000 1.0080 + 736 WT1 246 TIP3 OH2 OT -0.834000 15.9994 + 737 WT1 246 TIP3 H1 HT 0.417000 1.0080 + 738 WT1 246 TIP3 H2 HT 0.417000 1.0080 + 739 WT1 247 TIP3 OH2 OT -0.834000 15.9994 + 740 WT1 247 TIP3 H1 HT 0.417000 1.0080 + 741 WT1 247 TIP3 H2 HT 0.417000 1.0080 + 742 WT1 248 TIP3 OH2 OT -0.834000 15.9994 + 743 WT1 248 TIP3 H1 HT 0.417000 1.0080 + 744 WT1 248 TIP3 H2 HT 0.417000 1.0080 + 745 WT1 249 TIP3 OH2 OT -0.834000 15.9994 + 746 WT1 249 TIP3 H1 HT 0.417000 1.0080 + 747 WT1 249 TIP3 H2 HT 0.417000 1.0080 + 748 WT1 250 TIP3 OH2 OT -0.834000 15.9994 + 749 WT1 250 TIP3 H1 HT 0.417000 1.0080 + 750 WT1 250 TIP3 H2 HT 0.417000 1.0080 + 751 WT1 251 TIP3 OH2 OT -0.834000 15.9994 + 752 WT1 251 TIP3 H1 HT 0.417000 1.0080 + 753 WT1 251 TIP3 H2 HT 0.417000 1.0080 + 754 WT1 252 TIP3 OH2 OT -0.834000 15.9994 + 755 WT1 252 TIP3 H1 HT 0.417000 1.0080 + 756 WT1 252 TIP3 H2 HT 0.417000 1.0080 + 757 WT1 253 TIP3 OH2 OT -0.834000 15.9994 + 758 WT1 253 TIP3 H1 HT 0.417000 1.0080 + 759 WT1 253 TIP3 H2 HT 0.417000 1.0080 + 760 WT1 254 TIP3 OH2 OT -0.834000 15.9994 + 761 WT1 254 TIP3 H1 HT 0.417000 1.0080 + 762 WT1 254 TIP3 H2 HT 0.417000 1.0080 + 763 WT1 255 TIP3 OH2 OT -0.834000 15.9994 + 764 WT1 255 TIP3 H1 HT 0.417000 1.0080 + 765 WT1 255 TIP3 H2 HT 0.417000 1.0080 + 766 WT1 256 TIP3 OH2 OT -0.834000 15.9994 + 767 WT1 256 TIP3 H1 HT 0.417000 1.0080 + 768 WT1 256 TIP3 H2 HT 0.417000 1.0080 + 769 WT1 257 TIP3 OH2 OT -0.834000 15.9994 + 770 WT1 257 TIP3 H1 HT 0.417000 1.0080 + 771 WT1 257 TIP3 H2 HT 0.417000 1.0080 + 772 WT1 258 TIP3 OH2 OT -0.834000 15.9994 + 773 WT1 258 TIP3 H1 HT 0.417000 1.0080 + 774 WT1 258 TIP3 H2 HT 0.417000 1.0080 + 775 WT1 259 TIP3 OH2 OT -0.834000 15.9994 + 776 WT1 259 TIP3 H1 HT 0.417000 1.0080 + 777 WT1 259 TIP3 H2 HT 0.417000 1.0080 + 778 WT1 260 TIP3 OH2 OT -0.834000 15.9994 + 779 WT1 260 TIP3 H1 HT 0.417000 1.0080 + 780 WT1 260 TIP3 H2 HT 0.417000 1.0080 + 781 WT1 261 TIP3 OH2 OT -0.834000 15.9994 + 782 WT1 261 TIP3 H1 HT 0.417000 1.0080 + 783 WT1 261 TIP3 H2 HT 0.417000 1.0080 + 784 WT1 262 TIP3 OH2 OT -0.834000 15.9994 + 785 WT1 262 TIP3 H1 HT 0.417000 1.0080 + 786 WT1 262 TIP3 H2 HT 0.417000 1.0080 + 787 WT1 263 TIP3 OH2 OT -0.834000 15.9994 + 788 WT1 263 TIP3 H1 HT 0.417000 1.0080 + 789 WT1 263 TIP3 H2 HT 0.417000 1.0080 + 790 WT1 264 TIP3 OH2 OT -0.834000 15.9994 + 791 WT1 264 TIP3 H1 HT 0.417000 1.0080 + 792 WT1 264 TIP3 H2 HT 0.417000 1.0080 + 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0 0 0 0 0 0 + 0 0 0 0 0 0 0 0 + 0 0 0 0 0 0 0 0 + 0 0 0 0 0 0 0 0 + 0 0 0 0 0 0 0 0 + 0 0 0 0 0 0 0 0 + 0 0 0 0 0 0 0 0 + 0 0 0 0 0 0 0 0 + 0 0 0 0 0 0 0 0 + 0 0 0 0 0 0 0 0 + 0 0 0 0 0 0 0 0 + 0 0 0 0 0 0 0 0 + 0 0 0 0 0 0 0 0 + 0 0 0 0 0 0 0 0 + 0 0 0 0 0 0 0 0 + 0 0 0 0 0 0 0 0 + 0 0 0 0 0 0 0 0 + 0 0 0 0 0 0 0 0 + 0 0 0 0 0 0 0 0 + 0 0 0 0 0 0 0 0 + 0 0 0 0 0 0 0 0 + 0 0 0 0 0 0 0 0 + 0 0 0 0 0 0 0 0 + 0 0 0 0 0 0 0 0 + 0 0 0 0 0 0 0 0 + 0 0 0 0 0 0 0 0 + 0 0 0 0 0 0 0 0 + 0 0 0 0 0 0 0 0 + 0 0 + + 1 0 !NGRP + 0 1 0 + diff --git a/test/input/Systems/K_CHANNEL_TIP3/Continued/forceSwap.conf b/test/input/Systems/K_CHANNEL_TIP3/Continued/forceSwap.conf new file mode 100644 index 000000000..8aab495b2 --- /dev/null +++ b/test/input/Systems/K_CHANNEL_TIP3/Continued/forceSwap.conf @@ -0,0 +1,170 @@ +################################################################################################ +## This file (in_GCMC.conf) - was created by mBuild using the on 2021-11-03 09:20:10.994923 +################################################################################################ + +############################################################################ +# ---------------------------- INPUT ------------------------------------- +############################################################################ + +#################################### +# enable, step +#################################### +Restart True +Checkpoint True ../Base/Base_restart.chk + +#Lets us test GCMC and GEMC with one conf +ExpertMode True +#################################### +# kind {RESTART, RANDOM, INTSEED} +#################################### +PRNG INTSEED +Random_Seed 123 +#################################### +# FORCE FIELD +#################################### +ParaTypeCHARMM True + +Parameters ../Base/par_all36m_prot.prm +Parameters ../Base/par_all36_lipid.prm +Parameters ../Base/GOMC_toppar_water_ions_namd.str +#################################### +# INPUT PDB FILES +#################################### +Coordinates 0 ../Base/Base_BOX_0_restart.pdb +Coordinates 1 ../Base/Base_BOX_1_restart.pdb + +binCoordinates 0 ../Base/Base_BOX_0_restart.coor +binCoordinates 1 ../Base/Base_BOX_1_restart.coor + +#binVelocities 0 ../Base/Base_BOX_0_restart.vel +#binVelocities 1 ../Base/Base_BOX_1_restart.vel +#################################### +# INPUT PSF FILES +#################################### +Structure 0 ../Base/Base_BOX_0_restart.psf +Structure 1 ../Base/Base_BOX_1_restart.psf + +extendedSystem 0 ../Base/Base_BOX_0_restart.xsc +extendedSystem 1 ../Base/Base_BOX_1_restart.xsc + +############################################################################ +# =======--------------------- SYSTEM --------------------------=========== +############################################################################ +################################## +# ChemPots or Fugacities (DO NOT MODIFY or the hybrid simulation and combine files may not work) +################################## + + +############################# +# SIMULATION CONDITION +############################# +Temperature 298 +Potential SWITCH +Rswitch 10.0 +LRC false +Rcut 12 +RcutLow 1.0 +Exclude 1-4 + +############################# +# ELECTROSTATIC +############################# +Ewald false +ElectroStatic false +CachedFourier false +Tolerance 0.00001 +1-4scaling false + +############################### +# PRESSURE CALCULATION (DO NOT MODIFY or the hybrid simulation and combine files may not work) +################################ +PressureCalc true 1000 + +################################ +# STEPS (DO NOT MODIFY or the hybrid simulation and combine files may not work) +################################ +RunSteps 1000 +EqSteps 100 +AdjSteps 10 + + +################################ +# MOVE FREQUENCY +################################ + + +SwapFreq 0.500 +DisFreq 0.200 +RotFreq 0.200 +RegrowthFreq 0.100 +IntraSwapFreq 0.000 +VolFreq 0.000 + +############################################################################ +# TARGETED SWAP (Dynamic subVolume) +############################################################################ +#SubVolumeBox 1 0 +#SubVolumeCenterList 1 146 676 +#SubVolumeDim 1 15 15 15 +#SubVolumeResidueKind 1 TIP3 +#SubVolumeRigidSwap 1 false + +################################ +# BOX DIMENSION #, X, Y, Z (DO NOT MODIFY or the hybrid simulation and combine files may not work) +################################ +CellBasisVector1 0 30.0 0.00 0.00 +CellBasisVector2 0 0.00 30.0 0.00 +CellBasisVector3 0 0.00 0.00 30.0 + +CellBasisVector1 1 80.2 0.00 0.00 +CellBasisVector2 1 0.00 80.2 0.00 +CellBasisVector3 1 0.00 0.00 132.2 + + +############################## +# CBMC TRIALS +############################## +CBMC_First 16 +CBMC_Nth 8 +CBMC_Ang 50 +CBMC_Dih 50 + + +############################################################################ +# =======-------------------- OUTPUT (DO NOT MODIFY or the hybrid simulation and combine files may not work) --------------------------=========== +############################################################################ + + +########################## +# statistics filename add (DO NOT MODIFY or the hybrid simulation and combine files may not work) +########################## +OutputName Continued + +##################################### +# enable, frequency (DO NOT MODIFY or the hybrid simulation and combine files may not work) +##################################### +RestartFreq True 1000 +CheckpointFreq True 1000 +CoordinatesFreq True 100 +ConsoleFreq True 100 +BlockAverageFreq False 10 +HistogramFreq False 10 + +################################ +# OutHistSettings (DO NOT MODIFY or the hybrid simulation and combine files may not work) +################################ +DistName dis +HistName his +RunNumber 1 +RunLetter a +SampleFreq 100 + +################################## +# enable: blk avg., fluct. (DO NOT MODIFY or the hybrid simulation and combine files may not work) +################################## +OutEnergy true true +OutPressure true true +OutMolNum true true +OutDensity true true +OutVolume true true +OutSurfaceTention false false diff --git a/test/input/Systems/K_CHANNEL_TIP3/Continued/in.conf b/test/input/Systems/K_CHANNEL_TIP3/Continued/in.conf new file mode 100644 index 000000000..eec43df38 --- /dev/null +++ b/test/input/Systems/K_CHANNEL_TIP3/Continued/in.conf @@ -0,0 +1,170 @@ +################################################################################################ +## This file (in_GCMC.conf) - was created by mBuild using the on 2021-11-03 09:20:10.994923 +################################################################################################ + +############################################################################ +# ---------------------------- INPUT ------------------------------------- +############################################################################ + +#################################### +# enable, step +#################################### +Restart True +Checkpoint True ../Base/Base_restart.chk + +#Lets us test GCMC and GEMC with one conf +ExpertMode True +#################################### +# kind {RESTART, RANDOM, INTSEED} +#################################### +PRNG INTSEED +Random_Seed 123 +#################################### +# FORCE FIELD +#################################### +ParaTypeCHARMM True + +Parameters ../Base/par_all36m_prot.prm +Parameters ../Base/par_all36_lipid.prm +Parameters ../Base/GOMC_toppar_water_ions_namd.str +#################################### +# INPUT PDB FILES +#################################### +Coordinates 0 ../Base/Base_BOX_0_restart.pdb +Coordinates 1 ../Base/Base_BOX_1_restart.pdb + +binCoordinates 0 ../Base/Base_BOX_0_restart.coor +binCoordinates 1 ../Base/Base_BOX_1_restart.coor + +binVelocities 0 ../Base/Base_BOX_0_restart.vel +binVelocities 1 ../Base/Base_BOX_1_restart.vel +#################################### +# INPUT PSF FILES +#################################### +Structure 0 ../Base/Base_BOX_0_restart.psf +Structure 1 ../Base/Base_BOX_1_restart.psf + +extendedSystem 0 ../Base/Base_BOX_0_restart.xsc +extendedSystem 1 ../Base/Base_BOX_1_restart.xsc + +############################################################################ +# =======--------------------- SYSTEM --------------------------=========== +############################################################################ +################################## +# ChemPots or Fugacities (DO NOT MODIFY or the hybrid simulation and combine files may not work) +################################## + + +############################# +# SIMULATION CONDITION +############################# +Temperature 298 +Potential SWITCH +Rswitch 10.0 +LRC false +Rcut 12 +RcutLow 1.0 +Exclude 1-4 + +############################# +# ELECTROSTATIC +############################# +Ewald false +ElectroStatic false +CachedFourier false +Tolerance 0.00001 +1-4scaling false + +############################### +# PRESSURE CALCULATION (DO NOT MODIFY or the hybrid simulation and combine files may not work) +################################ +PressureCalc true 1000 + +################################ +# STEPS (DO NOT MODIFY or the hybrid simulation and combine files may not work) +################################ +RunSteps 1000 +EqSteps 100 +AdjSteps 10 + + +################################ +# MOVE FREQUENCY +################################ + + +SwapFreq 0.500 +DisFreq 0.200 +RotFreq 0.200 +RegrowthFreq 0.100 +IntraSwapFreq 0.000 +VolFreq 0.000 + +############################################################################ +# TARGETED SWAP (Dynamic subVolume) +############################################################################ +#SubVolumeBox 1 0 +#SubVolumeCenterList 1 146 676 +#SubVolumeDim 1 15 15 15 +#SubVolumeResidueKind 1 TIP3 +#SubVolumeRigidSwap 1 false + +################################ +# BOX DIMENSION #, X, Y, Z (DO NOT MODIFY or the hybrid simulation and combine files may not work) +################################ +CellBasisVector1 0 30.0 0.00 0.00 +CellBasisVector2 0 0.00 30.0 0.00 +CellBasisVector3 0 0.00 0.00 30.0 + +CellBasisVector1 1 80.2 0.00 0.00 +CellBasisVector2 1 0.00 80.2 0.00 +CellBasisVector3 1 0.00 0.00 132.2 + + +############################## +# CBMC TRIALS +############################## +CBMC_First 16 +CBMC_Nth 8 +CBMC_Ang 50 +CBMC_Dih 50 + + +############################################################################ +# =======-------------------- OUTPUT (DO NOT MODIFY or the hybrid simulation and combine files may not work) --------------------------=========== +############################################################################ + + +########################## +# statistics filename add (DO NOT MODIFY or the hybrid simulation and combine files may not work) +########################## +OutputName Continued + +##################################### +# enable, frequency (DO NOT MODIFY or the hybrid simulation and combine files may not work) +##################################### +RestartFreq True 1000 +CheckpointFreq True 1000 +CoordinatesFreq True 100 +ConsoleFreq True 100 +BlockAverageFreq False 10 +HistogramFreq False 10 + +################################ +# OutHistSettings (DO NOT MODIFY or the hybrid simulation and combine files may not work) +################################ +DistName dis +HistName his +RunNumber 1 +RunLetter a +SampleFreq 100 + +################################## +# enable: blk avg., fluct. (DO NOT MODIFY or the hybrid simulation and combine files may not work) +################################## +OutEnergy true true +OutPressure true true +OutMolNum true true +OutDensity true true +OutVolume true true +OutSurfaceTention false false diff --git a/test/input/Systems/K_CHANNEL_TIP3/SingleRun/forceSwap.conf b/test/input/Systems/K_CHANNEL_TIP3/SingleRun/forceSwap.conf new file mode 100644 index 000000000..97fbe2eba --- /dev/null +++ b/test/input/Systems/K_CHANNEL_TIP3/SingleRun/forceSwap.conf @@ -0,0 +1,179 @@ +######################## +#Control file for GOMC_GCMC +######################## + +############################################################################ +# ========-------------------- INPUT --------------------------=========== +############################################################################ + +######################### +# enable, step (DO NOT MODIFY or the hybrid simulation and combine files may not work) +######################### +Restart True +Checkpoint false Output_data_restart.chk +#Lets us test GCMC and GEMC with one conf +ExpertMode True +#################################### +# kind {RESTART, RANDOM, INTSEED} (DO NOT MODIFY or the hybrid simulation and combine files may not work) +#################################### +PRNG INTSEED +Random_Seed 123 + +#################################### +# FORCE FIELD (DO NOT MODIFY or the hybrid simulation and combine files may not work) +#################################### +ParaTypeCHARMM true + +Parameters ../Base/par_all36m_prot.prm +Parameters ../Base/par_all36_lipid.prm +Parameters ../Base/GOMC_toppar_water_ions_namd.str +#################################### +# INPUT PDB FILES (DO NOT MODIFY or the hybrid simulation and combine files may not work) +#################################### +Coordinates 0 ../Base/water_reservior_1_molecule.pdb +Coordinates 1 ../Base/step5_input.pdb + +#################################### +# INPUT PSF FILES (DO NOT MODIFY or the hybrid simulation and combine files may not work) +#################################### +Structure 0 ../Base/water_reservior_1_molecule.psf +Structure 1 ../Base/step5_input.psf + +#################################### +# INPUT BINARY adn XSC FILES (DO NOT MODIFY or the hybrid simulation and combine files may not work) +#################################### + +binCoordinates 0 ../Base/water_reservior_1_molecule.coor +#binVelocities 0 ../Base/namdOut_box_1.restart.vel +#extendedSystem 0 ../Base/namdOut_box_1.restart.xsc + +binCoordinates 1 ../Base/step6.1_equilibration.restart.coor +#binVelocities 1 ../Base/step6.1_equilibration.restart.vel +#extendedSystem 1 ../Base/step6.1_equilibration.restart.xsc + + + + +############################################################################ +# =======--------------------- SYSTEM --------------------------=========== +############################################################################ +################################## +# ChemPots or Fugacities (DO NOT MODIFY or the hybrid simulation and combine files may not work) +################################## + + +############################# +# SIMULATION CONDITION +############################# +Temperature 298 +Potential SWITCH +Rswitch 10.0 +LRC false +Rcut 12 +RcutLow 1.0 +Exclude 1-4 + +############################# +# ELECTROSTATIC +############################# +Ewald false +ElectroStatic false +CachedFourier false +Tolerance 0.00001 +1-4scaling false + +############################### +# PRESSURE CALCULATION (DO NOT MODIFY or the hybrid simulation and combine files may not work) +################################ +PressureCalc true 1000 + +################################ +# STEPS (DO NOT MODIFY or the hybrid simulation and combine files may not work) +################################ +RunSteps 2000 +EqSteps 100 +AdjSteps 10 + + + +################################ +# MOVE FREQUENCY +################################ + + +SwapFreq 0.500 +DisFreq 0.200 +RotFreq 0.200 +RegrowthFreq 0.100 +IntraSwapFreq 0.000 +VolFreq 0.000 + +############################################################################ +# TARGETED SWAP (Dynamic subVolume) +############################################################################ +#SubVolumeBox 1 0 +#SubVolumeCenterList 1 146 676 +#SubVolumeDim 1 15 15 15 +#SubVolumeResidueKind 1 TIP3 +#SubVolumeRigidSwap 1 false + +################################ +# BOX DIMENSION #, X, Y, Z (DO NOT MODIFY or the hybrid simulation and combine files may not work) +################################ +CellBasisVector1 0 60.0 0.00 0.00 +CellBasisVector2 0 0.00 60.0 0.00 +CellBasisVector3 0 0.00 0.00 60.0 + +CellBasisVector1 1 80.2 0.00 0.00 +CellBasisVector2 1 0.00 80.2 0.00 +CellBasisVector3 1 0.00 0.00 132.2 + + +############################## +# CBMC TRIALS +############################## +CBMC_First 16 +CBMC_Nth 8 +CBMC_Ang 50 +CBMC_Dih 50 + + +############################################################################ +# =======-------------------- OUTPUT (DO NOT MODIFY or the hybrid simulation and combine files may not work) --------------------------=========== +############################################################################ + + +########################## +# statistics filename add (DO NOT MODIFY or the hybrid simulation and combine files may not work) +########################## +OutputName SingleRun + +##################################### +# enable, frequency (DO NOT MODIFY or the hybrid simulation and combine files may not work) +##################################### +RestartFreq True 1000 +CheckpointFreq True 1000 +CoordinatesFreq True 100 +ConsoleFreq True 100 +BlockAverageFreq False 10 +HistogramFreq False 10 + +################################ +# OutHistSettings (DO NOT MODIFY or the hybrid simulation and combine files may not work) +################################ +DistName dis +HistName his +RunNumber 1 +RunLetter a +SampleFreq 100 + +################################## +# enable: blk avg., fluct. (DO NOT MODIFY or the hybrid simulation and combine files may not work) +################################## +OutEnergy true true +OutPressure true true +OutMolNum true true +OutDensity true true +OutVolume true true +OutSurfaceTention false false + diff --git a/test/input/Systems/K_CHANNEL_TIP3/SingleRun/forceSwap100.conf b/test/input/Systems/K_CHANNEL_TIP3/SingleRun/forceSwap100.conf new file mode 100644 index 000000000..16c471229 --- /dev/null +++ b/test/input/Systems/K_CHANNEL_TIP3/SingleRun/forceSwap100.conf @@ -0,0 +1,179 @@ +######################## +#Control file for GOMC_GCMC +######################## + +############################################################################ +# ========-------------------- INPUT --------------------------=========== +############################################################################ + +######################### +# enable, step (DO NOT MODIFY or the hybrid simulation and combine files may not work) +######################### +Restart True +Checkpoint false Output_data_restart.chk +#Lets us test GCMC and GEMC with one conf +ExpertMode True +#################################### +# kind {RESTART, RANDOM, INTSEED} (DO NOT MODIFY or the hybrid simulation and combine files may not work) +#################################### +PRNG INTSEED +Random_Seed 123 + +#################################### +# FORCE FIELD (DO NOT MODIFY or the hybrid simulation and combine files may not work) +#################################### +ParaTypeCHARMM true + +Parameters ../Base/par_all36m_prot.prm +Parameters ../Base/par_all36_lipid.prm +Parameters ../Base/GOMC_toppar_water_ions_namd.str +#################################### +# INPUT PDB FILES (DO NOT MODIFY or the hybrid simulation and combine files may not work) +#################################### +Coordinates 0 ../Base/water_reservior_1_molecule.pdb +Coordinates 1 ../Base/step5_input.pdb + +#################################### +# INPUT PSF FILES (DO NOT MODIFY or the hybrid simulation and combine files may not work) +#################################### +Structure 0 ../Base/water_reservior_1_molecule.psf +Structure 1 ../Base/step5_input.psf + +#################################### +# INPUT BINARY adn XSC FILES (DO NOT MODIFY or the hybrid simulation and combine files may not work) +#################################### + +binCoordinates 0 ../Base/water_reservior_1_molecule.coor +#binVelocities 0 ../Base/namdOut_box_1.restart.vel +#extendedSystem 0 ../Base/namdOut_box_1.restart.xsc + +binCoordinates 1 ../Base/step6.1_equilibration.restart.coor +#binVelocities 1 ../Base/step6.1_equilibration.restart.vel +#extendedSystem 1 ../Base/step6.1_equilibration.restart.xsc + + + + +############################################################################ +# =======--------------------- SYSTEM --------------------------=========== +############################################################################ +################################## +# ChemPots or Fugacities (DO NOT MODIFY or the hybrid simulation and combine files may not work) +################################## + + +############################# +# SIMULATION CONDITION +############################# +Temperature 298 +Potential SWITCH +Rswitch 10.0 +LRC false +Rcut 12 +RcutLow 1.0 +Exclude 1-4 + +############################# +# ELECTROSTATIC +############################# +Ewald false +ElectroStatic false +CachedFourier false +Tolerance 0.00001 +1-4scaling false + +############################### +# PRESSURE CALCULATION (DO NOT MODIFY or the hybrid simulation and combine files may not work) +################################ +PressureCalc true 1000 + +################################ +# STEPS (DO NOT MODIFY or the hybrid simulation and combine files may not work) +################################ +RunSteps 1000 +EqSteps 100 +AdjSteps 10 + + + +################################ +# MOVE FREQUENCY +################################ + + +SwapFreq 0.500 +DisFreq 0.200 +RotFreq 0.200 +RegrowthFreq 0.100 +IntraSwapFreq 0.000 +VolFreq 0.000 + +############################################################################ +# TARGETED SWAP (Dynamic subVolume) +############################################################################ +#SubVolumeBox 1 0 +#SubVolumeCenterList 1 146 676 +#SubVolumeDim 1 15 15 15 +#SubVolumeResidueKind 1 TIP3 +#SubVolumeRigidSwap 1 false + +################################ +# BOX DIMENSION #, X, Y, Z (DO NOT MODIFY or the hybrid simulation and combine files may not work) +################################ +CellBasisVector1 0 60.0 0.00 0.00 +CellBasisVector2 0 0.00 60.0 0.00 +CellBasisVector3 0 0.00 0.00 60.0 + +CellBasisVector1 1 80.2 0.00 0.00 +CellBasisVector2 1 0.00 80.2 0.00 +CellBasisVector3 1 0.00 0.00 132.2 + + +############################## +# CBMC TRIALS +############################## +CBMC_First 16 +CBMC_Nth 8 +CBMC_Ang 50 +CBMC_Dih 50 + + +############################################################################ +# =======-------------------- OUTPUT (DO NOT MODIFY or the hybrid simulation and combine files may not work) --------------------------=========== +############################################################################ + + +########################## +# statistics filename add (DO NOT MODIFY or the hybrid simulation and combine files may not work) +########################## +OutputName SingleRun + +##################################### +# enable, frequency (DO NOT MODIFY or the hybrid simulation and combine files may not work) +##################################### +RestartFreq True 1000 +CheckpointFreq True 1000 +CoordinatesFreq True 100 +ConsoleFreq True 100 +BlockAverageFreq False 10 +HistogramFreq False 10 + +################################ +# OutHistSettings (DO NOT MODIFY or the hybrid simulation and combine files may not work) +################################ +DistName dis +HistName his +RunNumber 1 +RunLetter a +SampleFreq 100 + +################################## +# enable: blk avg., fluct. (DO NOT MODIFY or the hybrid simulation and combine files may not work) +################################## +OutEnergy true true +OutPressure true true +OutMolNum true true +OutDensity true true +OutVolume true true +OutSurfaceTention false false + diff --git a/test/input/Systems/K_CHANNEL_TIP3/SingleRun/in.conf b/test/input/Systems/K_CHANNEL_TIP3/SingleRun/in.conf new file mode 100644 index 000000000..f1a5a5a25 --- /dev/null +++ b/test/input/Systems/K_CHANNEL_TIP3/SingleRun/in.conf @@ -0,0 +1,179 @@ +######################## +#Control file for GOMC_GCMC +######################## + +############################################################################ +# ========-------------------- INPUT --------------------------=========== +############################################################################ + +######################### +# enable, step (DO NOT MODIFY or the hybrid simulation and combine files may not work) +######################### +Restart True +Checkpoint false Output_data_restart.chk +#Lets us test GCMC and GEMC with one conf +ExpertMode True +#################################### +# kind {RESTART, RANDOM, INTSEED} (DO NOT MODIFY or the hybrid simulation and combine files may not work) +#################################### +PRNG INTSEED +Random_Seed 123 + +#################################### +# FORCE FIELD (DO NOT MODIFY or the hybrid simulation and combine files may not work) +#################################### +ParaTypeCHARMM true + +Parameters ../Base/par_all36m_prot.prm +Parameters ../Base/par_all36_lipid.prm +Parameters ../Base/GOMC_toppar_water_ions_namd.str +#################################### +# INPUT PDB FILES (DO NOT MODIFY or the hybrid simulation and combine files may not work) +#################################### +Coordinates 0 ../Base/water_reservior_for_protein_cl_water_rev_1.pdb +Coordinates 1 ../Base/step5_input.pdb + +#################################### +# INPUT PSF FILES (DO NOT MODIFY or the hybrid simulation and combine files may not work) +#################################### +Structure 0 ../Base/water_reservior_for_protein_cl_water_rev_1.psf +Structure 1 ../Base/step5_input.psf + +#################################### +# INPUT BINARY adn XSC FILES (DO NOT MODIFY or the hybrid simulation and combine files may not work) +#################################### + +binCoordinates 0 ../Base/namdOut_box_1.restart.coor +binVelocities 0 ../Base/namdOut_box_1.restart.vel +extendedSystem 0 ../Base/namdOut_box_1.restart.xsc + +binCoordinates 1 ../Base/step6.1_equilibration.restart.coor +binVelocities 1 ../Base/step6.1_equilibration.restart.vel +extendedSystem 1 ../Base/step6.1_equilibration.restart.xsc + + + + +############################################################################ +# =======--------------------- SYSTEM --------------------------=========== +############################################################################ +################################## +# ChemPots or Fugacities (DO NOT MODIFY or the hybrid simulation and combine files may not work) +################################## + + +############################# +# SIMULATION CONDITION +############################# +Temperature 298 +Potential SWITCH +Rswitch 10.0 +LRC false +Rcut 12 +RcutLow 1.0 +Exclude 1-4 + +############################# +# ELECTROSTATIC +############################# +Ewald false +ElectroStatic false +CachedFourier false +Tolerance 0.00001 +1-4scaling false + +############################### +# PRESSURE CALCULATION (DO NOT MODIFY or the hybrid simulation and combine files may not work) +################################ +PressureCalc true 1000 + +################################ +# STEPS (DO NOT MODIFY or the hybrid simulation and combine files may not work) +################################ +RunSteps 2000 +EqSteps 100 +AdjSteps 10 + + + +################################ +# MOVE FREQUENCY +################################ + + +SwapFreq 0.500 +DisFreq 0.200 +RotFreq 0.200 +RegrowthFreq 0.100 +IntraSwapFreq 0.000 +VolFreq 0.000 + +############################################################################ +# TARGETED SWAP (Dynamic subVolume) +############################################################################ +#SubVolumeBox 1 0 +#SubVolumeCenterList 1 146 676 +#SubVolumeDim 1 15 15 15 +#SubVolumeResidueKind 1 TIP3 +#SubVolumeRigidSwap 1 false + +################################ +# BOX DIMENSION #, X, Y, Z (DO NOT MODIFY or the hybrid simulation and combine files may not work) +################################ +CellBasisVector1 0 30.0 0.00 0.00 +CellBasisVector2 0 0.00 30.0 0.00 +CellBasisVector3 0 0.00 0.00 30.0 + +CellBasisVector1 1 80.2 0.00 0.00 +CellBasisVector2 1 0.00 80.2 0.00 +CellBasisVector3 1 0.00 0.00 132.2 + + +############################## +# CBMC TRIALS +############################## +CBMC_First 16 +CBMC_Nth 8 +CBMC_Ang 50 +CBMC_Dih 50 + + +############################################################################ +# =======-------------------- OUTPUT (DO NOT MODIFY or the hybrid simulation and combine files may not work) --------------------------=========== +############################################################################ + + +########################## +# statistics filename add (DO NOT MODIFY or the hybrid simulation and combine files may not work) +########################## +OutputName SingleRun + +##################################### +# enable, frequency (DO NOT MODIFY or the hybrid simulation and combine files may not work) +##################################### +RestartFreq True 1000 +CheckpointFreq True 1000 +CoordinatesFreq True 100 +ConsoleFreq True 100 +BlockAverageFreq False 10 +HistogramFreq False 10 + +################################ +# OutHistSettings (DO NOT MODIFY or the hybrid simulation and combine files may not work) +################################ +DistName dis +HistName his +RunNumber 1 +RunLetter a +SampleFreq 100 + +################################## +# enable: blk avg., fluct. (DO NOT MODIFY or the hybrid simulation and combine files may not work) +################################## +OutEnergy true true +OutPressure true true +OutMolNum true true +OutDensity true true +OutVolume true true +OutSurfaceTention false false + diff --git a/test/input/Systems/K_CHANNEL_TIP3/SingleRun/in100.conf b/test/input/Systems/K_CHANNEL_TIP3/SingleRun/in100.conf new file mode 100644 index 000000000..0e345c1df --- /dev/null +++ b/test/input/Systems/K_CHANNEL_TIP3/SingleRun/in100.conf @@ -0,0 +1,179 @@ +######################## +#Control file for GOMC_GCMC +######################## + +############################################################################ +# ========-------------------- INPUT --------------------------=========== +############################################################################ + +######################### +# enable, step (DO NOT MODIFY or the hybrid simulation and combine files may not work) +######################### +Restart True +Checkpoint false Output_data_restart.chk +#Lets us test GCMC and GEMC with one conf +ExpertMode True +#################################### +# kind {RESTART, RANDOM, INTSEED} (DO NOT MODIFY or the hybrid simulation and combine files may not work) +#################################### +PRNG INTSEED +Random_Seed 123 + +#################################### +# FORCE FIELD (DO NOT MODIFY or the hybrid simulation and combine files may not work) +#################################### +ParaTypeCHARMM true + +Parameters ../Base/par_all36m_prot.prm +Parameters ../Base/par_all36_lipid.prm +Parameters ../Base/GOMC_toppar_water_ions_namd.str +#################################### +# INPUT PDB FILES (DO NOT MODIFY or the hybrid simulation and combine files may not work) +#################################### +Coordinates 0 ../Base/water_reservior_for_protein_cl_water_rev_1.pdb +Coordinates 1 ../Base/step5_input.pdb + +#################################### +# INPUT PSF FILES (DO NOT MODIFY or the hybrid simulation and combine files may not work) +#################################### +Structure 0 ../Base/water_reservior_for_protein_cl_water_rev_1.psf +Structure 1 ../Base/step5_input.psf + +#################################### +# INPUT BINARY adn XSC FILES (DO NOT MODIFY or the hybrid simulation and combine files may not work) +#################################### + +binCoordinates 0 ../Base/namdOut_box_1.restart.coor +binVelocities 0 ../Base/namdOut_box_1.restart.vel +extendedSystem 0 ../Base/namdOut_box_1.restart.xsc + +binCoordinates 1 ../Base/step6.1_equilibration.restart.coor +binVelocities 1 ../Base/step6.1_equilibration.restart.vel +extendedSystem 1 ../Base/step6.1_equilibration.restart.xsc + + + + +############################################################################ +# =======--------------------- SYSTEM --------------------------=========== +############################################################################ +################################## +# ChemPots or Fugacities (DO NOT MODIFY or the hybrid simulation and combine files may not work) +################################## + + +############################# +# SIMULATION CONDITION +############################# +Temperature 298 +Potential SWITCH +Rswitch 10.0 +LRC false +Rcut 12 +RcutLow 1.0 +Exclude 1-4 + +############################# +# ELECTROSTATIC +############################# +Ewald false +ElectroStatic false +CachedFourier false +Tolerance 0.00001 +1-4scaling false + +############################### +# PRESSURE CALCULATION (DO NOT MODIFY or the hybrid simulation and combine files may not work) +################################ +PressureCalc true 1000 + +################################ +# STEPS (DO NOT MODIFY or the hybrid simulation and combine files may not work) +################################ +RunSteps 1000 +EqSteps 100 +AdjSteps 10 + + + +################################ +# MOVE FREQUENCY +################################ + + +SwapFreq 0.500 +DisFreq 0.200 +RotFreq 0.200 +RegrowthFreq 0.100 +IntraSwapFreq 0.000 +VolFreq 0.000 + +############################################################################ +# TARGETED SWAP (Dynamic subVolume) +############################################################################ +#SubVolumeBox 1 0 +#SubVolumeCenterList 1 146 676 +#SubVolumeDim 1 15 15 15 +#SubVolumeResidueKind 1 TIP3 +#SubVolumeRigidSwap 1 false + +################################ +# BOX DIMENSION #, X, Y, Z (DO NOT MODIFY or the hybrid simulation and combine files may not work) +################################ +CellBasisVector1 0 30.0 0.00 0.00 +CellBasisVector2 0 0.00 30.0 0.00 +CellBasisVector3 0 0.00 0.00 30.0 + +CellBasisVector1 1 80.2 0.00 0.00 +CellBasisVector2 1 0.00 80.2 0.00 +CellBasisVector3 1 0.00 0.00 132.2 + + +############################## +# CBMC TRIALS +############################## +CBMC_First 16 +CBMC_Nth 8 +CBMC_Ang 50 +CBMC_Dih 50 + + +############################################################################ +# =======-------------------- OUTPUT (DO NOT MODIFY or the hybrid simulation and combine files may not work) --------------------------=========== +############################################################################ + + +########################## +# statistics filename add (DO NOT MODIFY or the hybrid simulation and combine files may not work) +########################## +OutputName SingleRun + +##################################### +# enable, frequency (DO NOT MODIFY or the hybrid simulation and combine files may not work) +##################################### +RestartFreq True 1000 +CheckpointFreq True 1000 +CoordinatesFreq True 100 +ConsoleFreq True 100 +BlockAverageFreq False 10 +HistogramFreq False 10 + +################################ +# OutHistSettings (DO NOT MODIFY or the hybrid simulation and combine files may not work) +################################ +DistName dis +HistName his +RunNumber 1 +RunLetter a +SampleFreq 100 + +################################## +# enable: blk avg., fluct. (DO NOT MODIFY or the hybrid simulation and combine files may not work) +################################## +OutEnergy true true +OutPressure true true +OutMolNum true true +OutDensity true true +OutVolume true true +OutSurfaceTention false false + diff --git a/test/input/Systems/PEN_HEX/Base/GCMC_n_pentane_n_hexane_Box_0.pdb b/test/input/Systems/PEN_HEX/Base/GCMC_n_pentane_n_hexane_Box_0.pdb new file mode 100644 index 000000000..3724c6cfa --- /dev/null +++ b/test/input/Systems/PEN_HEX/Base/GCMC_n_pentane_n_hexane_Box_0.pdb @@ -0,0 +1,24 @@ +CRYST1 50.000 50.000 50.000 90.00 90.00 90.00 P 1 +ATOM 1 C1 PEN A 1 12.316 45.773 43.291 1.00 0.00 EP +ATOM 2 C2 PEN A 1 12.359 46.316 44.689 1.00 0.00 EP +ATOM 3 C3 PEN A 1 12.919 47.683 44.946 1.00 0.00 EP +ATOM 4 C4 PEN A 1 14.398 47.921 44.881 1.00 0.00 EP +ATOM 5 C5 PEN A 1 15.347 46.896 45.427 1.00 0.00 EP +ATOM 6 C1 PEN A 2 9.703 47.900 16.002 1.00 0.00 EP +ATOM 7 C2 PEN A 2 10.782 47.986 14.964 1.00 0.00 EP +ATOM 8 C3 PEN A 2 11.747 46.851 14.789 1.00 0.00 EP +ATOM 9 C4 PEN A 2 12.831 46.617 15.799 1.00 0.00 EP +ATOM 10 C5 PEN A 2 13.553 47.783 16.408 1.00 0.00 EP +ATOM 11 C1 HEX A 3 41.548 45.658 44.050 1.00 0.00 EP +ATOM 12 C2 HEX A 3 41.791 47.138 44.051 1.00 0.00 EP +ATOM 13 C3 HEX A 3 43.194 47.668 44.089 1.00 0.00 EP +ATOM 14 C4 HEX A 3 43.993 47.604 45.357 1.00 0.00 EP +ATOM 15 C5 HEX A 3 43.332 47.879 46.675 1.00 0.00 EP +ATOM 16 C6 HEX A 3 41.838 47.805 46.795 1.00 0.00 EP +ATOM 17 C1 HEX A 4 46.771 43.509 44.502 1.00 0.00 EP +ATOM 18 C2 HEX A 4 47.917 42.983 45.314 1.00 0.00 EP +ATOM 19 C3 HEX A 4 47.996 41.522 45.642 1.00 0.00 EP +ATOM 20 C4 HEX A 4 47.082 40.926 46.671 1.00 0.00 EP +ATOM 21 C5 HEX A 4 46.762 41.690 47.922 1.00 0.00 EP +ATOM 22 C6 HEX A 4 46.990 43.171 47.975 1.00 0.00 EP +END diff --git a/test/input/Systems/PEN_HEX/Base/GCMC_n_pentane_n_hexane_Box_0.psf b/test/input/Systems/PEN_HEX/Base/GCMC_n_pentane_n_hexane_Box_0.psf new file mode 100644 index 000000000..16f354b9d --- /dev/null +++ b/test/input/Systems/PEN_HEX/Base/GCMC_n_pentane_n_hexane_Box_0.psf @@ -0,0 +1,71 @@ +PSF + + 3 !NTITLE + REMARKS this file GCMC_n_pentane_n_hexane_Box_0 - created by mBuild/foyer using the + REMARKS parameters from the {'PEN': 'trappe-ua', 'HEX': 'trappe-ua'} force field via MoSDef + REMARKS created on 2021-11-03 09:20:10.979772 + + + 22 !NATOM + 1 SYS 1 PEN C1 D 0.000000 15.0350 + 2 SYS 1 PEN C2 B 0.000000 14.0270 + 3 SYS 1 PEN C3 B 0.000000 14.0270 + 4 SYS 1 PEN C4 B 0.000000 14.0270 + 5 SYS 1 PEN C5 D 0.000000 15.0350 + 6 SYS 2 PEN C1 D 0.000000 15.0350 + 7 SYS 2 PEN C2 B 0.000000 14.0270 + 8 SYS 2 PEN C3 B 0.000000 14.0270 + 9 SYS 2 PEN C4 B 0.000000 14.0270 + 10 SYS 2 PEN C5 D 0.000000 15.0350 + 11 SYS 3 HEX C1 C 0.000000 15.0350 + 12 SYS 3 HEX C2 A 0.000000 14.0270 + 13 SYS 3 HEX C3 A 0.000000 14.0270 + 14 SYS 3 HEX C4 A 0.000000 14.0270 + 15 SYS 3 HEX C5 A 0.000000 14.0270 + 16 SYS 3 HEX C6 C 0.000000 15.0350 + 17 SYS 4 HEX C1 C 0.000000 15.0350 + 18 SYS 4 HEX C2 A 0.000000 14.0270 + 19 SYS 4 HEX C3 A 0.000000 14.0270 + 20 SYS 4 HEX C4 A 0.000000 14.0270 + 21 SYS 4 HEX C5 A 0.000000 14.0270 + 22 SYS 4 HEX C6 C 0.000000 15.0350 + + 18 !NBOND: bonds + 1 2 3 2 4 3 5 4 + 6 7 8 7 9 8 10 9 + 11 12 13 12 14 13 15 14 + 16 15 17 18 19 18 20 19 + 21 20 22 21 + + 14 !NTHETA: angles + 1 2 3 2 3 4 3 4 5 + 6 7 8 7 8 9 8 9 10 + 11 12 13 12 13 14 13 14 15 + 14 15 16 17 18 19 18 19 20 + 19 20 21 20 21 22 + + 10 !NPHI: dihedrals + 1 2 3 4 2 3 4 5 + 6 7 8 9 7 8 9 10 + 11 12 13 14 12 13 14 15 + 13 14 15 16 17 18 19 20 + 18 19 20 21 19 20 21 22 + + 0 !NIMPHI: impropers + + + 0 !NDON: donors + + + 0 !NACC: acceptors + + + 0 !NNB + + 0 0 0 0 0 0 0 0 + 0 0 0 0 0 0 0 0 + 0 0 0 0 0 0 + + 1 0 !NGRP + 0 1 0 + diff --git a/test/input/Systems/PEN_HEX/Base/GCMC_n_pentane_n_hexane_Box_1.pdb b/test/input/Systems/PEN_HEX/Base/GCMC_n_pentane_n_hexane_Box_1.pdb new file mode 100644 index 000000000..3724c6cfa --- /dev/null +++ b/test/input/Systems/PEN_HEX/Base/GCMC_n_pentane_n_hexane_Box_1.pdb @@ -0,0 +1,24 @@ +CRYST1 50.000 50.000 50.000 90.00 90.00 90.00 P 1 +ATOM 1 C1 PEN A 1 12.316 45.773 43.291 1.00 0.00 EP +ATOM 2 C2 PEN A 1 12.359 46.316 44.689 1.00 0.00 EP +ATOM 3 C3 PEN A 1 12.919 47.683 44.946 1.00 0.00 EP +ATOM 4 C4 PEN A 1 14.398 47.921 44.881 1.00 0.00 EP +ATOM 5 C5 PEN A 1 15.347 46.896 45.427 1.00 0.00 EP +ATOM 6 C1 PEN A 2 9.703 47.900 16.002 1.00 0.00 EP +ATOM 7 C2 PEN A 2 10.782 47.986 14.964 1.00 0.00 EP +ATOM 8 C3 PEN A 2 11.747 46.851 14.789 1.00 0.00 EP +ATOM 9 C4 PEN A 2 12.831 46.617 15.799 1.00 0.00 EP +ATOM 10 C5 PEN A 2 13.553 47.783 16.408 1.00 0.00 EP +ATOM 11 C1 HEX A 3 41.548 45.658 44.050 1.00 0.00 EP +ATOM 12 C2 HEX A 3 41.791 47.138 44.051 1.00 0.00 EP +ATOM 13 C3 HEX A 3 43.194 47.668 44.089 1.00 0.00 EP +ATOM 14 C4 HEX A 3 43.993 47.604 45.357 1.00 0.00 EP +ATOM 15 C5 HEX A 3 43.332 47.879 46.675 1.00 0.00 EP +ATOM 16 C6 HEX A 3 41.838 47.805 46.795 1.00 0.00 EP +ATOM 17 C1 HEX A 4 46.771 43.509 44.502 1.00 0.00 EP +ATOM 18 C2 HEX A 4 47.917 42.983 45.314 1.00 0.00 EP +ATOM 19 C3 HEX A 4 47.996 41.522 45.642 1.00 0.00 EP +ATOM 20 C4 HEX A 4 47.082 40.926 46.671 1.00 0.00 EP +ATOM 21 C5 HEX A 4 46.762 41.690 47.922 1.00 0.00 EP +ATOM 22 C6 HEX A 4 46.990 43.171 47.975 1.00 0.00 EP +END diff --git a/test/input/Systems/PEN_HEX/Base/GCMC_n_pentane_n_hexane_Box_1.psf b/test/input/Systems/PEN_HEX/Base/GCMC_n_pentane_n_hexane_Box_1.psf new file mode 100644 index 000000000..4721fe3d7 --- /dev/null +++ b/test/input/Systems/PEN_HEX/Base/GCMC_n_pentane_n_hexane_Box_1.psf @@ -0,0 +1,71 @@ +PSF + + 3 !NTITLE + REMARKS this file GCMC_n_pentane_n_hexane_Box_1 - created by mBuild/foyer using the + REMARKS parameters from the {'PEN': 'trappe-ua', 'HEX': 'trappe-ua'} force field via MoSDef + REMARKS created on 2021-11-03 09:20:10.979772 + + + 22 !NATOM + 1 SYS 1 PEN C1 D 0.000000 15.0350 + 2 SYS 1 PEN C2 B 0.000000 14.0270 + 3 SYS 1 PEN C3 B 0.000000 14.0270 + 4 SYS 1 PEN C4 B 0.000000 14.0270 + 5 SYS 1 PEN C5 D 0.000000 15.0350 + 6 SYS 2 PEN C1 D 0.000000 15.0350 + 7 SYS 2 PEN C2 B 0.000000 14.0270 + 8 SYS 2 PEN C3 B 0.000000 14.0270 + 9 SYS 2 PEN C4 B 0.000000 14.0270 + 10 SYS 2 PEN C5 D 0.000000 15.0350 + 11 SYS 3 HEX C1 C 0.000000 15.0350 + 12 SYS 3 HEX C2 A 0.000000 14.0270 + 13 SYS 3 HEX C3 A 0.000000 14.0270 + 14 SYS 3 HEX C4 A 0.000000 14.0270 + 15 SYS 3 HEX C5 A 0.000000 14.0270 + 16 SYS 3 HEX C6 C 0.000000 15.0350 + 17 SYS 4 HEX C1 C 0.000000 15.0350 + 18 SYS 4 HEX C2 A 0.000000 14.0270 + 19 SYS 4 HEX C3 A 0.000000 14.0270 + 20 SYS 4 HEX C4 A 0.000000 14.0270 + 21 SYS 4 HEX C5 A 0.000000 14.0270 + 22 SYS 4 HEX C6 C 0.000000 15.0350 + + 18 !NBOND: bonds + 1 2 3 2 4 3 5 4 + 6 7 8 7 9 8 10 9 + 11 12 13 12 14 13 15 14 + 16 15 17 18 19 18 20 19 + 21 20 22 21 + + 14 !NTHETA: angles + 1 2 3 2 3 4 3 4 5 + 6 7 8 7 8 9 8 9 10 + 11 12 13 12 13 14 13 14 15 + 14 15 16 17 18 19 18 19 20 + 19 20 21 20 21 22 + + 10 !NPHI: dihedrals + 1 2 3 4 2 3 4 5 + 6 7 8 9 7 8 9 10 + 11 12 13 14 12 13 14 15 + 13 14 15 16 17 18 19 20 + 18 19 20 21 19 20 21 22 + + 0 !NIMPHI: impropers + + + 0 !NDON: donors + + + 0 !NACC: acceptors + + + 0 !NNB + + 0 0 0 0 0 0 0 0 + 0 0 0 0 0 0 0 0 + 0 0 0 0 0 0 + + 1 0 !NGRP + 0 1 0 + diff --git a/test/input/Systems/PEN_HEX/Base/GCMC_n_pentane_n_hexane_FF.inp b/test/input/Systems/PEN_HEX/Base/GCMC_n_pentane_n_hexane_FF.inp new file mode 100644 index 000000000..343558c99 --- /dev/null +++ b/test/input/Systems/PEN_HEX/Base/GCMC_n_pentane_n_hexane_FF.inp @@ -0,0 +1,97 @@ +* GCMC_n_pentane_n_hexane_Box_0 and GCMC_n_pentane_n_hexane_Box_1 - created by mBuild using the on 2021-11-03 09:20:09.847341 +* parameters from the {'PEN': 'trappe-ua', 'HEX': 'trappe-ua'} force field(s) via MoSDef +* 1-4 coulombic scaling = {'PEN': 0.0, 'HEX': 0.0}, and 1-4 LJ scaling = {'PEN': 0.0, 'HEX': 0.0} + +* 44 atoms +* 36 bonds +* 28 angles +* 20 dihedrals +* 0 impropers + +* 4 atom types +* 4 bond types +* 4 angle types +* 3 dihedral types + + +* masses + +!atom_types mass atomTypeForceFieldName_ResidueName (i.e., atoms_type_per_utilized_FF) +* D 15.035000 ! CH3_sp3_PEN +* B 14.027000 ! CH2_sp3_PEN +* C 15.035000 ! CH3_sp3_HEX +* A 14.027000 ! CH2_sp3_HEX + +BONDS * harmonic +! +!V(bond) = Kb(b - b0)**2 +! +!Kb: kcal/mole/A**2 +!b0: A +!Kb (kcal/mol) = Kb_K (K) * Boltz. const.; (9999999999 if no stretching) +! +!atom_types Kb b0 atoms_types_per_utilized_FF +A C 600.40152964 1.54 ! CH2_sp3_HEX CH3_sp3_HEX +B D 600.40152964 1.54 ! CH2_sp3_PEN CH3_sp3_PEN +B B 600.40152964 1.54 ! CH2_sp3_PEN CH2_sp3_PEN +A A 600.40152964 1.54 ! CH2_sp3_HEX CH2_sp3_HEX + +ANGLES * harmonic +! +!V(angle) = Ktheta(Theta - Theta0)**2 +! +!Ktheta: kcal/mole/rad**2 +!Theta0: degrees +! +! Ktheta (kcal/mol) = Ktheta_K (K) * Boltz. const. +! +!atom_types Ktheta Theta0 atoms_types_per_utilized_FF +B B B 62.10013026 113.99969 ! CH2_sp3_PEN CH2_sp3_PEN CH2_sp3_PEN +A A A 62.10013026 113.99969 ! CH2_sp3_HEX CH2_sp3_HEX CH2_sp3_HEX +A A C 62.10013026 113.99969 ! CH2_sp3_HEX CH2_sp3_HEX CH3_sp3_HEX +B B D 62.10013026 113.99969 ! CH2_sp3_PEN CH2_sp3_PEN CH3_sp3_PEN + +DIHEDRALS * CHARMM +! +!V(dihedral) = Kchi(1 + cos(n(chi) - delta)) +! +!Kchi: kcal/mole +!n: multiplicity +!delta: degrees +! +! Kchi (kcal/mol) = Kchi_K (K) * Boltz. const. +! Boltzmann = 0.0019872041 kcal / (mol * K) +! +!atom_types Kchi n delta atoms_types_per_utilized_FF +B B B D 4.285048 0 90.0 ! CH2_sp3_PEN CH2_sp3_PEN CH2_sp3_PEN CH3_sp3_PEN +B B B D -0.705516 1 180.0 ! CH2_sp3_PEN CH2_sp3_PEN CH2_sp3_PEN CH3_sp3_PEN +B B B D 0.135508 2 0.0 ! CH2_sp3_PEN CH2_sp3_PEN CH2_sp3_PEN CH3_sp3_PEN +B B B D -1.572514 3 180.0 ! CH2_sp3_PEN CH2_sp3_PEN CH2_sp3_PEN CH3_sp3_PEN +B B B D 0.000000 4 0.0 ! CH2_sp3_PEN CH2_sp3_PEN CH2_sp3_PEN CH3_sp3_PEN +B B B D 0.000000 5 180.0 ! CH2_sp3_PEN CH2_sp3_PEN CH2_sp3_PEN CH3_sp3_PEN +A A A C 4.285048 0 90.0 ! CH2_sp3_HEX CH2_sp3_HEX CH2_sp3_HEX CH3_sp3_HEX +A A A C -0.705516 1 180.0 ! CH2_sp3_HEX CH2_sp3_HEX CH2_sp3_HEX CH3_sp3_HEX +A A A C 0.135508 2 0.0 ! CH2_sp3_HEX CH2_sp3_HEX CH2_sp3_HEX CH3_sp3_HEX +A A A C -1.572514 3 180.0 ! CH2_sp3_HEX CH2_sp3_HEX CH2_sp3_HEX CH3_sp3_HEX +A A A C 0.000000 4 0.0 ! CH2_sp3_HEX CH2_sp3_HEX CH2_sp3_HEX CH3_sp3_HEX +A A A C 0.000000 5 180.0 ! CH2_sp3_HEX CH2_sp3_HEX CH2_sp3_HEX CH3_sp3_HEX +A A A A 4.285048 0 90.0 ! CH2_sp3_HEX CH2_sp3_HEX CH2_sp3_HEX CH2_sp3_HEX +A A A A -0.705516 1 180.0 ! CH2_sp3_HEX CH2_sp3_HEX CH2_sp3_HEX CH2_sp3_HEX +A A A A 0.135508 2 0.0 ! CH2_sp3_HEX CH2_sp3_HEX CH2_sp3_HEX CH2_sp3_HEX +A A A A -1.572514 3 180.0 ! CH2_sp3_HEX CH2_sp3_HEX CH2_sp3_HEX CH2_sp3_HEX +A A A A 0.000000 4 0.0 ! CH2_sp3_HEX CH2_sp3_HEX CH2_sp3_HEX CH2_sp3_HEX +A A A A 0.000000 5 180.0 ! CH2_sp3_HEX CH2_sp3_HEX CH2_sp3_HEX CH2_sp3_HEX +! RB-torsion to CHARMM dihedral conversion error is OK [error <= 10^(-10)] +! Maximum( |(RB-torsion calc)-(CHARMM dihedral calc)| ) = 1.2878587085651816e-14 + +NONBONDED +! +!V(Lennard-Jones) = Eps,i,j[(Rmin,i,j/ri,j)**12 - 2(Rmin,i,j/ri,j)**6] +! +!atype ignored epsilon Rmin/2 ignored eps,1-4 Rmin/2,1-4 atom_type_per_utilized_FF +D 0.00 -0.194745937 2.10461634058 0.00 -0.000000000 2.10461634058 ! CH3_sp3_PEN CH3_sp3_PEN +B 0.00 -0.091411329 2.21686254541 0.00 -0.000000000 2.21686254541 ! CH2_sp3_PEN CH2_sp3_PEN +C 0.00 -0.194745937 2.10461634058 0.00 -0.000000000 2.10461634058 ! CH3_sp3_HEX CH3_sp3_HEX +A 0.00 -0.091411329 2.21686254541 0.00 -0.000000000 2.21686254541 ! CH2_sp3_HEX CH2_sp3_HEX + +END diff --git a/test/input/Systems/PEN_HEX/Base/in.conf b/test/input/Systems/PEN_HEX/Base/in.conf new file mode 100644 index 000000000..5155889fc --- /dev/null +++ b/test/input/Systems/PEN_HEX/Base/in.conf @@ -0,0 +1,158 @@ +################################################################################################ +## This file (in_GCMC.conf) - was created by mBuild using the on 2021-11-03 09:20:10.994923 +################################################################################################ + +############################################################################ +# ---------------------------- INPUT ------------------------------------- +############################################################################ + +#################################### +# enable, step +#################################### +Restart False + +RestartCheckpoint False + +#Lets us test GCMC and GEMC with one conf +ExpertMode True +#################################### +# kind {RESTART, RANDOM, INTSEED} +#################################### +PRNG INTSEED +Random_Seed 123 +#################################### +# FORCE FIELD +#################################### +ParaTypeCHARMM True + +Parameters GCMC_n_pentane_n_hexane_FF.inp +#################################### +# INPUT PDB FILES +#################################### +Coordinates 0 GCMC_n_pentane_n_hexane_Box_0.pdb +Coordinates 1 GCMC_n_pentane_n_hexane_Box_1.pdb + +#################################### +# INPUT PSF FILES +#################################### +Structure 0 GCMC_n_pentane_n_hexane_Box_0.psf +Structure 1 GCMC_n_pentane_n_hexane_Box_1.psf + +############################################################################ +# ---------------------------- SYSTEM ------------------------------------- +############################################################################ + + +#################################### +# SIMULATION CONDITION +#################################### +Temperature 300 +ChemPot PEN -4000 +ChemPot HEX -4000 + +Potential VDW +LRC True +Rcut 10 +RcutLow 1 +Exclude 1-3 +VDWGeometricSigma False + +#################################### +# ELECTROSTATIC +#################################### +Ewald True +ElectroStatic True +CachedFourier False +Tolerance 1e-05 +1-4scaling 0.0 + + +#################################### +# PRESSURE CALCULATION +#################################### +PressureCalc True 10 + +#################################### +# STEPS +#################################### +RunSteps 100 +EqSteps 10 +AdjSteps 10 + +#################################### +# MOVE FREQUENCY +#################################### +DisFreq 0.15 +RotFreq 0.15 +IntraSwapFreq 0.1 +SwapFreq 0.35 +RegrowthFreq 0.15 +CrankShaftFreq 0.1 +VolFreq 0.0 +MultiParticleFreq 0.0 +IntraMEMC-1Freq 0.0 +MEMC-1Freq 0.0 +IntraMEMC-2Freq 0.0 +MEMC-2Freq 0.0 +IntraMEMC-3Freq 0.0 +MEMC-3Freq 0.0 + + +#################################### +# BOX DIMENSION #, X, Y, Z (only orthoganol boxes are currently available in this control file writer) +#################################### +CellBasisVector1 0 50.0 0.0 0.0 +CellBasisVector2 0 0.0 50.0 0.0 +CellBasisVector3 0 0.0 0.0 50.0 + +CellBasisVector1 1 50.0 0.0 0.0 +CellBasisVector2 1 0.0 50.0 0.0 +CellBasisVector3 1 0.0 0.0 50.0 + +#################################### +# CBMC TRIALS +#################################### +CBMC_First 12 +CBMC_Nth 10 +CBMC_Ang 50 +CBMC_Dih 50 + +############################################################################ +# --------------------------- OUTPUT ------------------------------------- +############################################################################ + +#################################### +# statistics filename add +#################################### +OutputName Base + +#################################### +# enable, frequency +#################################### +RestartFreq True 100 +CheckpointFreq True 100 +CoordinatesFreq True 10 +ConsoleFreq False 10 +BlockAverageFreq False 10 +HistogramFreq False 10 + +#################################### +# OutHistSettings +#################################### +DistName dis +HistName his +RunNumber 1 +RunLetter a +SampleFreq 10 + +#################################### +# enable: blk avg., fluct. +#################################### +OutEnergy True True +OutPressure True True +OutMolNum True True +OutDensity True True +OutVolume True True +OutSurfaceTension False False + + diff --git a/test/input/Systems/PEN_HEX/Continued/in.conf b/test/input/Systems/PEN_HEX/Continued/in.conf new file mode 100644 index 000000000..02c140e63 --- /dev/null +++ b/test/input/Systems/PEN_HEX/Continued/in.conf @@ -0,0 +1,161 @@ +################################################################################################ +## This file (in_GCMC.conf) - was created by mBuild using the on 2021-11-03 09:20:10.994923 +################################################################################################ + +############################################################################ +# ---------------------------- INPUT ------------------------------------- +############################################################################ + +#################################### +# enable, step +#################################### +Restart True +Checkpoint True ../Base/Base_restart.chk + +#Lets us test GCMC and GEMC with one conf +ExpertMode True +#################################### +# kind {RESTART, RANDOM, INTSEED} +#################################### +PRNG INTSEED +Random_Seed 123 +#################################### +# FORCE FIELD +#################################### +ParaTypeCHARMM True + +Parameters ../Base/GCMC_n_pentane_n_hexane_FF.inp +#################################### +# INPUT PDB FILES +#################################### +Coordinates 0 ../Base/Base_BOX_0_restart.pdb +Coordinates 1 ../Base/Base_BOX_1_restart.pdb + +binCoordinates 0 ../Base/Base_BOX_0_restart.coor +binCoordinates 1 ../Base/Base_BOX_1_restart.coor +#################################### +# INPUT PSF FILES +#################################### +Structure 0 ../Base/Base_BOX_0_restart.psf +Structure 1 ../Base/Base_BOX_1_restart.psf + +extendedSystem 0 ../Base/Base_BOX_0_restart.xsc +extendedSystem 1 ../Base/Base_BOX_1_restart.xsc +############################################################################ +# ---------------------------- SYSTEM ------------------------------------- +############################################################################ + + +#################################### +# SIMULATION CONDITION +#################################### +Temperature 300 +ChemPot PEN -4000 +ChemPot HEX -4000 + +Potential VDW +LRC True +Rcut 10 +RcutLow 1 +Exclude 1-3 +VDWGeometricSigma False + +#################################### +# ELECTROSTATIC +#################################### +Ewald True +ElectroStatic True +CachedFourier False +Tolerance 1e-05 +1-4scaling 0.0 + + +#################################### +# PRESSURE CALCULATION +#################################### +PressureCalc True 10 + +#################################### +# STEPS +#################################### +RunSteps 100 +EqSteps 10 +AdjSteps 10 + +#################################### +# MOVE FREQUENCY +#################################### +DisFreq 0.15 +RotFreq 0.15 +IntraSwapFreq 0.1 +SwapFreq 0.35 +RegrowthFreq 0.15 +CrankShaftFreq 0.1 +VolFreq 0.0 +MultiParticleFreq 0.0 +IntraMEMC-1Freq 0.0 +MEMC-1Freq 0.0 +IntraMEMC-2Freq 0.0 +MEMC-2Freq 0.0 +IntraMEMC-3Freq 0.0 +MEMC-3Freq 0.0 + + +#################################### +# BOX DIMENSION #, X, Y, Z (only orthoganol boxes are currently available in this control file writer) +#################################### +#CellBasisVector1 0 50.0 0.0 0.0 +#CellBasisVector2 0 0.0 50.0 0.0 +#CellBasisVector3 0 0.0 0.0 50.0 + +#CellBasisVector1 1 50.0 0.0 0.0 +#CellBasisVector2 1 0.0 50.0 0.0 +#CellBasisVector3 1 0.0 0.0 50.0 + +#################################### +# CBMC TRIALS +#################################### +CBMC_First 12 +CBMC_Nth 10 +CBMC_Ang 50 +CBMC_Dih 50 + +############################################################################ +# --------------------------- OUTPUT ------------------------------------- +############################################################################ + +#################################### +# statistics filename add +#################################### +OutputName Continued + +#################################### +# enable, frequency +#################################### +RestartFreq True 100 +CheckpointFreq True 100 +CoordinatesFreq True 1 +ConsoleFreq False 10 +BlockAverageFreq False 10 +HistogramFreq False 10 + +#################################### +# OutHistSettings +#################################### +DistName dis +HistName his +RunNumber 1 +RunLetter a +SampleFreq 10 + +#################################### +# enable: blk avg., fluct. +#################################### +OutEnergy True True +OutPressure True True +OutMolNum True True +OutDensity True True +OutVolume True True +OutSurfaceTension False False + + diff --git a/test/input/Systems/PEN_HEX/SingleRun/in.conf b/test/input/Systems/PEN_HEX/SingleRun/in.conf new file mode 100644 index 000000000..00be7bdbe --- /dev/null +++ b/test/input/Systems/PEN_HEX/SingleRun/in.conf @@ -0,0 +1,158 @@ +################################################################################################ +## This file (in_GCMC.conf) - was created by mBuild using the on 2021-11-03 09:20:10.994923 +################################################################################################ + +############################################################################ +# ---------------------------- INPUT ------------------------------------- +############################################################################ + +#################################### +# enable, step +#################################### +Restart False + +RestartCheckpoint False + +#Lets us test GCMC and GEMC with one conf +ExpertMode True +#################################### +# kind {RESTART, RANDOM, INTSEED} +#################################### +PRNG INTSEED +Random_Seed 123 +#################################### +# FORCE FIELD +#################################### +ParaTypeCHARMM True + +Parameters ../Base/GCMC_n_pentane_n_hexane_FF.inp +#################################### +# INPUT PDB FILES +#################################### +Coordinates 0 ../Base/GCMC_n_pentane_n_hexane_Box_0.pdb +Coordinates 1 ../Base/GCMC_n_pentane_n_hexane_Box_1.pdb + +#################################### +# INPUT PSF FILES +#################################### +Structure 0 ../Base/GCMC_n_pentane_n_hexane_Box_0.psf +Structure 1 ../Base/GCMC_n_pentane_n_hexane_Box_1.psf + +############################################################################ +# ---------------------------- SYSTEM ------------------------------------- +############################################################################ + + +#################################### +# SIMULATION CONDITION +#################################### +Temperature 300 +ChemPot PEN -4000 +ChemPot HEX -4000 + +Potential VDW +LRC True +Rcut 10 +RcutLow 1 +Exclude 1-3 +VDWGeometricSigma False + +#################################### +# ELECTROSTATIC +#################################### +Ewald True +ElectroStatic True +CachedFourier False +Tolerance 1e-05 +1-4scaling 0.0 + + +#################################### +# PRESSURE CALCULATION +#################################### +PressureCalc True 10 + +#################################### +# STEPS +#################################### +RunSteps 200 +EqSteps 10 +AdjSteps 10 + +#################################### +# MOVE FREQUENCY +#################################### +DisFreq 0.15 +RotFreq 0.15 +IntraSwapFreq 0.1 +SwapFreq 0.35 +RegrowthFreq 0.15 +CrankShaftFreq 0.1 +VolFreq 0.0 +MultiParticleFreq 0.0 +IntraMEMC-1Freq 0.0 +MEMC-1Freq 0.0 +IntraMEMC-2Freq 0.0 +MEMC-2Freq 0.0 +IntraMEMC-3Freq 0.0 +MEMC-3Freq 0.0 + + +#################################### +# BOX DIMENSION #, X, Y, Z (only orthoganol boxes are currently available in this control file writer) +#################################### +CellBasisVector1 0 50.0 0.0 0.0 +CellBasisVector2 0 0.0 50.0 0.0 +CellBasisVector3 0 0.0 0.0 50.0 + +CellBasisVector1 1 50.0 0.0 0.0 +CellBasisVector2 1 0.0 50.0 0.0 +CellBasisVector3 1 0.0 0.0 50.0 + +#################################### +# CBMC TRIALS +#################################### +CBMC_First 12 +CBMC_Nth 10 +CBMC_Ang 50 +CBMC_Dih 50 + +############################################################################ +# --------------------------- OUTPUT ------------------------------------- +############################################################################ + +#################################### +# statistics filename add +#################################### +OutputName SingleRun + +#################################### +# enable, frequency +#################################### +RestartFreq True 100 +CheckpointFreq True 100 +CoordinatesFreq True 1 +ConsoleFreq False 10 +BlockAverageFreq False 10 +HistogramFreq False 10 + +#################################### +# OutHistSettings +#################################### +DistName dis +HistName his +RunNumber 1 +RunLetter a +SampleFreq 10 + +#################################### +# enable: blk avg., fluct. +#################################### +OutEnergy True True +OutPressure True True +OutMolNum True True +OutDensity True True +OutVolume True True +OutSurfaceTension False False + + diff --git a/test/input/Systems/PEN_HEX/SingleRun/in100.conf b/test/input/Systems/PEN_HEX/SingleRun/in100.conf new file mode 100644 index 000000000..55bd6a1c8 --- /dev/null +++ b/test/input/Systems/PEN_HEX/SingleRun/in100.conf @@ -0,0 +1,157 @@ +################################################################################################ +## This file (in_GCMC.conf) - was created by mBuild using the on 2021-11-03 09:20:10.994923 +################################################################################################ + +############################################################################ +# ---------------------------- INPUT ------------------------------------- +############################################################################ + +#################################### +# enable, step +#################################### +Restart False + +RestartCheckpoint False + +#Lets us test GCMC and GEMC with one conf +ExpertMode True +#################################### +# kind {RESTART, RANDOM, INTSEED} +#################################### +PRNG INTSEED +Random_Seed 123 +#################################### +# FORCE FIELD +#################################### +ParaTypeCHARMM True + +Parameters ../Base/GCMC_n_pentane_n_hexane_FF.inp +#################################### +# INPUT PDB FILES +#################################### +Coordinates 0 ../Base/GCMC_n_pentane_n_hexane_Box_0.pdb +Coordinates 1 ../Base/GCMC_n_pentane_n_hexane_Box_1.pdb + +#################################### +# INPUT PSF FILES +#################################### +Structure 0 ../Base/GCMC_n_pentane_n_hexane_Box_0.psf +Structure 1 ../Base/GCMC_n_pentane_n_hexane_Box_1.psf + +############################################################################ +# ---------------------------- SYSTEM ------------------------------------- +############################################################################ + + +#################################### +# SIMULATION CONDITION +#################################### +Temperature 300 +ChemPot PEN -4000 +ChemPot HEX -4000 + +Potential VDW +LRC True +Rcut 10 +RcutLow 1 +Exclude 1-3 +VDWGeometricSigma False + +#################################### +# ELECTROSTATIC +#################################### +Ewald True +ElectroStatic True +CachedFourier False +Tolerance 1e-05 +1-4scaling 0.0 + + +#################################### +# PRESSURE CALCULATION +#################################### +PressureCalc True 10 + +#################################### +# STEPS +#################################### +RunSteps 100 +EqSteps 10 +AdjSteps 10 + +#################################### +# MOVE FREQUENCY +#################################### +DisFreq 0.15 +RotFreq 0.15 +IntraSwapFreq 0.1 +SwapFreq 0.35 +RegrowthFreq 0.15 +CrankShaftFreq 0.1 +VolFreq 0.0 +MultiParticleFreq 0.0 +IntraMEMC-1Freq 0.0 +MEMC-1Freq 0.0 +IntraMEMC-2Freq 0.0 +MEMC-2Freq 0.0 +IntraMEMC-3Freq 0.0 +MEMC-3Freq 0.0 + + +#################################### +# BOX DIMENSION #, X, Y, Z (only orthoganol boxes are currently available in this control file writer) +#################################### +CellBasisVector1 0 50.0 0.0 0.0 +CellBasisVector2 0 0.0 50.0 0.0 +CellBasisVector3 0 0.0 0.0 50.0 + +CellBasisVector1 1 50.0 0.0 0.0 +CellBasisVector2 1 0.0 50.0 0.0 +CellBasisVector3 1 0.0 0.0 50.0 + +#################################### +# CBMC TRIALS +#################################### +CBMC_First 12 +CBMC_Nth 10 +CBMC_Ang 50 +CBMC_Dih 50 + +############################################################################ +# --------------------------- OUTPUT ------------------------------------- +############################################################################ + +#################################### +# statistics filename add +#################################### +OutputName SingleRun + +#################################### +# enable, frequency +#################################### +RestartFreq True 100 +CheckpointFreq True 100 +CoordinatesFreq True 1 +ConsoleFreq False 10 +BlockAverageFreq False 10 +HistogramFreq False 10 +#################################### +# OutHistSettings +#################################### +DistName dis +HistName his +RunNumber 1 +RunLetter a +SampleFreq 10 + +#################################### +# enable: blk avg., fluct. +#################################### +OutEnergy True True +OutPressure True True +OutMolNum True True +OutDensity True True +OutVolume True True +OutSurfaceTension False False + + diff --git a/test/runIntTests.sh b/test/runIntTests.sh new file mode 100755 index 000000000..64d1b842f --- /dev/null +++ b/test/runIntTests.sh @@ -0,0 +1,24 @@ +#!/bin/bash +# Example with 28 cores for OpenMP +# +# Project/Account +#SBATCH -A greg +# +# Number of cores +#SBATCH -c 6 -w, --nodelist=potoff33 +# +# Runtime of this jobs is less then 12 hours. +#SBATCH --time=168:00:00 +# +#SBATCH --mail-user=go2432@wayne.edu + +#SBATCH -o output_%j.out + +#SBATCH -e errors_%j.err + + +# Clear the environment from any previously loaded modules +cd /home6/greg/GOMC/test +bash ./Setup_Examples.sh +python Run_Examples.py > integrationTest.log +# End of submit file diff --git a/test/runUnitTests.sh b/test/runUnitTests.sh new file mode 100755 index 000000000..ec52fc007 --- /dev/null +++ b/test/runUnitTests.sh @@ -0,0 +1,24 @@ +#!/bin/bash +# Example with 28 cores for OpenMP +# +# Project/Account +#SBATCH -A greg +# +# Number of cores +#SBATCH -c 6 -w, --nodelist=potoff33 +# +# Runtime of this jobs is less then 12 hours. +#SBATCH --time=168:00:00 +# +#SBATCH --mail-user=go2432@wayne.edu + +#SBATCH -o output_%j.out + +#SBATCH -e errors_%j.err + + +# Clear the environment from any previously loaded modules +cd /home6/greg/GOMC +#bash ./Setup_Examples.sh +./bin/GOMC_GEMC_Test > testLog.txt +# End of submit file diff --git a/test/src/50StepEnergyTest.cpp b/test/src/50StepEnergyTest.cpp index a9a0ba27c..2fd37c472 100644 --- a/test/src/50StepEnergyTest.cpp +++ b/test/src/50StepEnergyTest.cpp @@ -1,10 +1,10 @@ -#include #include "Simulation.h" -#include -/* There are 4 cases for restarting from checkpoint +#include +#include +/* There are 4 cases for restarting from checkpoint 1) Base Case: - The first run. + The first run. Checkpoint Setup - RestartFromCheckpoint = false Checkpoint Output - RestartFromCheckpoint = false @@ -18,20 +18,20 @@ */ TEST(50StepEnergyTest, CheckAR_KR) { - chdir("./test/input/Systems/AR_KR/Base/"); - Simulation base("in.conf"); - base.RunSimulation(); - /* - chdir("../K_1"); - Simulation K_1("in.conf"); - K_1.RunSimulation(); - chdir("../K_N"); - Simulation K_N("in.conf"); - K_N.RunSimulation(); - chdir("../../../../.."); - */ - double total = base.GetSystemEnergy(); - // Run the main branch once - double x2 = 123.00; - EXPECT_EQ(total, x2); + chdir("./test/input/Systems/AR_KR/Base/"); + Simulation base("in.conf"); + base.RunSimulation(); + /* + chdir("../K_1"); + Simulation K_1("in.conf"); + K_1.RunSimulation(); + chdir("../K_N"); + Simulation K_N("in.conf"); + K_N.RunSimulation(); + chdir("../../../../.."); + */ + double total = base.GetSystemEnergy(); + // Run the main branch once + double x2 = 123.00; + EXPECT_EQ(total, x2); } \ No newline at end of file diff --git a/test/src/BasicTypesTest.cpp b/test/src/BasicTypesTest.cpp index a5ec827f8..6c7c9571a 100644 --- a/test/src/BasicTypesTest.cpp +++ b/test/src/BasicTypesTest.cpp @@ -1,5 +1,5 @@ -#include #include "BasicTypes.h" +#include TEST(BasicTypesTest, CheckDefaultConstructorTest) { XYZ point; diff --git a/test/src/BitLibTest.cpp b/test/src/BitLibTest.cpp index 9601c3c8e..47c3dfa23 100644 --- a/test/src/BitLibTest.cpp +++ b/test/src/BitLibTest.cpp @@ -1,13 +1,13 @@ -#include #include "BitLib.h" #include +#include TEST(BitLabTest, CheckTest) { uint v = 8; uint pos = 3; EXPECT_EQ(bits::Check(v, pos), v); - EXPECT_EQ(bits::Check(v, pos-1), 0); - EXPECT_EQ(bits::Check(v, pos+1), 0); + EXPECT_EQ(bits::Check(v, pos - 1), 0); + EXPECT_EQ(bits::Check(v, pos + 1), 0); EXPECT_EQ(bits::Check(UINT_MAX, 30), 0x40000000); EXPECT_EQ(bits::Check(UINT_MAX, 28), 0x10000000); } @@ -20,7 +20,8 @@ TEST(BitLabTest, CountSetTest) { TEST(BitLabTest, GetMasksTest) { uint v = 4; - std::vector> mask{{0},{1,2,4,8},{3,5,6,9,10,12},{7,11,13,14}}; + std::vector> mask{ + {0}, {1, 2, 4, 8}, {3, 5, 6, 9, 10, 12}, {7, 11, 13, 14}}; EXPECT_EQ(bits::GetMasks(v), mask); v = 0; @@ -30,6 +31,6 @@ TEST(BitLabTest, GetMasksTest) { std::vector> mask1{{0}}; EXPECT_EQ(bits::GetMasks(1), mask1); - std::vector> mask2{{0},{1,2}}; + std::vector> mask2{{0}, {1, 2}}; EXPECT_EQ(bits::GetMasks(2), mask2); } diff --git a/test/src/CheckpointTest.cpp b/test/src/CheckpointTest.cpp index c75c6a913..e5ebec1c8 100644 --- a/test/src/CheckpointTest.cpp +++ b/test/src/CheckpointTest.cpp @@ -1,88 +1,424 @@ -#include +#include "BondAdjacencyList.h" +#include "ConfigSetup.h" +#include "FFConst.h" +#include "FFSetup.h" //For geometry kinds +#include "InputFileReader.h" +#include "MolSetup.h" +#include "MoveSettings.h" +#include "PDBSetup.h" +#include "Reader.h" #include "Simulation.h" -#include -/* There are 4 cases for restarting from checkpoint - -1) Base Case: - The first run. - Checkpoint Setup - RestartFromCheckpoint = false - Checkpoint Output - RestartFromCheckpoint = false - -2) The first restart from checkpoint - Checkpoint Setup - RestartFromCheckpoint = true - Checkpoint Output - RestartFromCheckpoint = true - -3) The Nth restart from checkpoint from a prev checkpoint - Checkpoint Setup - RestartFromCheckpoint = true - Checkpoint Output - RestartFromCheckpoint = true - -*/ -TEST(CheckpointTest, CheckAR_KR) { - chdir("./test/input/Systems/AR_KR/Base/"); - Simulation base("in.conf"); - base.RunSimulation(); - - chdir("../K_1"); - Simulation K_1("in.conf"); - K_1.RunSimulation(); - chdir("../K_N"); - Simulation K_N("in.conf"); - - //K_N.RunSimulation(); - //chdir("../../../../.."); - - MoleculeLookup & base_ml = base.GetMolLookup(); - for (int i = 0; i < base_ml.molLookupCount; ++i){ - EXPECT_EQ(base_ml.originalMoleculeIndices[i] == base_ml.molLookup[i], true); - EXPECT_EQ(base_ml.permutedMoleculeIndices[i] == base_ml.molLookup[i], true); - } - for (int i = 0; i < base_ml.molLookupCount; ++i){ - EXPECT_EQ(base_ml.originalMoleculeIndices[i] == base_ml.molLookup[i], true); - EXPECT_EQ(base_ml.permutedMoleculeIndices[i] == base_ml.molLookup[i], true); - } - for (int i = 0; i < base_ml.molLookupCount; ++i){ - EXPECT_EQ(base_ml.originalMoleculeIndices[i] == base_ml.molLookup[i], true); - EXPECT_EQ(base_ml.permutedMoleculeIndices[i] == base_ml.molLookup[i], true); - } - - for (int i = 0; i < base_ml.molLookupCount; ++i){ - std::cout << base_ml.molLookup[i] << " "; - } - std::cout << std::endl; - for (int i = 0; i < base_ml.molLookupCount; ++i){ - std::cout << base_ml.permutedMoleculeIndices[i] << " "; - } - std::cout << std::endl; - for (int i = 0; i < base_ml.molLookupCount; ++i){ - std::cout << base_ml.originalMoleculeIndices[i] << " "; - } - std::cout << std::endl; - - MoleculeLookup & K_1_ml = K_1.GetMolLookup(); - for (int i = 0; i < K_1_ml.molLookupCount; ++i){ - std::cout << K_1_ml.molLookup[i] << " "; - } - std::cout << std::endl; - for (int i = 0; i < K_1_ml.molLookupCount; ++i){ - std::cout << K_1_ml.permutedMoleculeIndices[i] << " "; - } - std::cout << std::endl; - for (int i = 0; i < K_1_ml.molLookupCount; ++i){ - std::cout << K_1_ml.originalMoleculeIndices[i] << " "; - } - std::cout << std::endl; - - MoleculeLookup & K_N_ml = K_N.GetMolLookup(); - for (int i = 0; i < K_N_ml.molLookupCount; ++i){ - std::cout << K_N_ml.molLookup[i] << " "; - } - std::cout << std::endl; - for (int i = 0; i < K_N_ml.molLookupCount; ++i){ - std::cout << K_N_ml.permutedMoleculeIndices[i] << " "; - } - std::cout << std::endl; - for (int i = 0; i < K_N_ml.molLookupCount; ++i){ - std::cout << K_N_ml.originalMoleculeIndices[i] << " "; - } - std::cout << std::endl; -} \ No newline at end of file +#include +#include + +TEST(CheckpointTest, Check_PEN_HEX) { + + ulong base_runsteps, Continued_runsteps; + ulong Continued_true_step; +#if !GOMC_CUDA + int result = chdir("./test/input/Systems/PEN_HEX/Base/"); + if (result) { + std::cout << "System call failed!" << std::endl; + exit(1); + } + Simulation base("in.conf"); + base.RunSimulation(); + result = chdir("../Continued"); + if (result) { + std::cout << "System call failed!" << std::endl; + exit(1); + } + Simulation Continued("in.conf"); + result = chdir("../SingleRun"); + if (result) { + std::cout << "System call failed!" << std::endl; + exit(1); + } + Simulation SingleRun("in100.conf"); + SingleRun.RunSimulation(); + + MoleculeLookup &Continued_ml = Continued.GetMolLookup(); + MoleculeLookup &SingleRun_ml = SingleRun.GetMolLookup(); + MoveSettings &Continued_ms = Continued.GetMoveSettings(); + MoveSettings &SingleRun_ms = SingleRun.GetMoveSettings(); + Coordinates &Continued_coords = Continued.GetCoordinates(); + Coordinates &SingleRun_coords = SingleRun.GetCoordinates(); + + EXPECT_EQ(Continued_ml.operator==(SingleRun_ml), true); + EXPECT_EQ(Continued_ms.operator==(SingleRun_ms), true); + EXPECT_EQ(Continued_coords.operator==(SingleRun_coords), true); + + result = chdir("../../../../.."); + if (result) { + std::cout << "System call failed!" << std::endl; + exit(1); + } + result = chdir("./test/input/Systems/PEN_HEX"); + if (result) { + std::cout << "System call failed!" << std::endl; + exit(1); + } + result = system("exec rm -r ./Base/Base_*"); + if (result) { + std::cout << "System call failed!" << std::endl; + exit(1); + } + result = system("exec rm -r ./Continued/Continued_*"); + if (result) { + std::cout << "System call failed!" << std::endl; + exit(1); + } + result = system("exec rm -r ./SingleRun/SingleRun_*"); + if (result) { + std::cout << "System call failed!" << std::endl; + exit(1); + } + result = chdir("../../../.."); + if (result) { + std::cout << "System call failed!" << std::endl; + exit(1); + } +#endif +} + +TEST(CheckpointTest, Check_BPTI_TIP3) { + + ulong base_runsteps, Continued_runsteps; + ulong Continued_true_step; +#if !GOMC_CUDA + + int result = chdir("./test/input/Systems/BPTI_TIP3/Base/"); + + if (result) { + std::cout << "System call failed!" << std::endl; + exit(1); + } + Simulation base("in.conf"); + base.RunSimulation(); + result = chdir("../Continued"); + if (result) { + std::cout << "System call failed!" << std::endl; + exit(1); + } + Simulation Continued("in.conf"); + result = chdir("../SingleRun"); + if (result) { + std::cout << "System call failed!" << std::endl; + exit(1); + } + + Simulation SingleRun("in100.conf"); + SingleRun.RunSimulation(); + + MoleculeLookup &Continued_ml = Continued.GetMolLookup(); + MoleculeLookup &SingleRun_ml = SingleRun.GetMolLookup(); + MoveSettings &Continued_ms = Continued.GetMoveSettings(); + MoveSettings &SingleRun_ms = SingleRun.GetMoveSettings(); + Coordinates &Continued_coords = Continued.GetCoordinates(); + Coordinates &SingleRun_coords = SingleRun.GetCoordinates(); + Velocity &Continued_velocs = Continued.GetVelocities(); + Velocity &SingleRun_velocs = SingleRun.GetVelocities(); + BoxDimensions &Continued_boxDim = Continued.GetBoxDim(); + BoxDimensions &SingleRun_boxDim = SingleRun.GetBoxDim(); + PRNG &Continued_PRNG = Continued.GetPRNG(); + PRNG &SingleRun_PRNG = SingleRun.GetPRNG(); + Molecules &Continued_mols = Continued.GetMolecules(); + Molecules &SingleRun_mols = SingleRun.GetMolecules(); + + EXPECT_EQ(Continued_ml.operator==(SingleRun_ml), true); + EXPECT_EQ(Continued_ms.operator==(SingleRun_ms), true); + EXPECT_EQ(Continued_coords.operator==(SingleRun_coords), true); + EXPECT_EQ(Continued_velocs.operator==(SingleRun_velocs), true); + EXPECT_EQ(Continued_boxDim.operator==(SingleRun_boxDim), true); + EXPECT_EQ(Continued_PRNG.operator==(SingleRun_PRNG), true); + EXPECT_EQ(Continued_mols.operator==(SingleRun_mols), true); + + result = chdir("../../../../.."); + if (result) { + std::cout << "System call failed!" << std::endl; + exit(1); + } + result = chdir("./test/input/Systems/BPTI_TIP3"); + if (result) { + std::cout << "System call failed!" << std::endl; + exit(1); + } + result = system("exec rm -r ./Base/Base_*"); + if (result) { + std::cout << "System call failed!" << std::endl; + exit(1); + } + result = system("exec rm -r ./Continued/Continued_*"); + if (result) { + std::cout << "System call failed!" << std::endl; + exit(1); + } + + result = system("exec rm -r ./SingleRun/SingleRun_*"); + if (result) { + std::cout << "System call failed!" << std::endl; + exit(1); + } + result = chdir("../../../.."); + if (result) { + std::cout << "System call failed!" << std::endl; + exit(1); + } +#endif +} + +TEST(CheckpointTest, Check_K_CHANNEL_TIP3) { + + ulong base_runsteps, Continued_runsteps; + ulong Continued_true_step; +#if !GOMC_CUDA + + int result = chdir("./test/input/Systems/K_CHANNEL_TIP3/Base/"); + if (result) { + std::cout << "System call failed!" << std::endl; + exit(1); + } + Simulation base("in.conf"); + base.RunSimulation(); + result = chdir("../Continued"); + if (result) { + std::cout << "System call failed!" << std::endl; + exit(1); + } + Simulation Continued("in.conf"); + result = chdir("../SingleRun"); + if (result) { + std::cout << "System call failed!" << std::endl; + exit(1); + } + + Simulation SingleRun("in100.conf"); + SingleRun.RunSimulation(); + + MoleculeLookup &Continued_ml = Continued.GetMolLookup(); + MoleculeLookup &SingleRun_ml = SingleRun.GetMolLookup(); + MoveSettings &Continued_ms = Continued.GetMoveSettings(); + MoveSettings &SingleRun_ms = SingleRun.GetMoveSettings(); + Coordinates &Continued_coords = Continued.GetCoordinates(); + Coordinates &SingleRun_coords = SingleRun.GetCoordinates(); + Velocity &Continued_velocs = Continued.GetVelocities(); + Velocity &SingleRun_velocs = SingleRun.GetVelocities(); + BoxDimensions &Continued_boxDim = Continued.GetBoxDim(); + BoxDimensions &SingleRun_boxDim = SingleRun.GetBoxDim(); + PRNG &Continued_PRNG = Continued.GetPRNG(); + PRNG &SingleRun_PRNG = SingleRun.GetPRNG(); + Molecules &Continued_mols = Continued.GetMolecules(); + Molecules &SingleRun_mols = SingleRun.GetMolecules(); + + EXPECT_EQ(Continued_ml.operator==(SingleRun_ml), true); + EXPECT_EQ(Continued_ms.operator==(SingleRun_ms), true); + EXPECT_EQ(Continued_coords.operator==(SingleRun_coords), true); + EXPECT_EQ(Continued_velocs.operator==(SingleRun_velocs), true); + EXPECT_EQ(Continued_boxDim.operator==(SingleRun_boxDim), true); + EXPECT_EQ(Continued_PRNG.operator==(SingleRun_PRNG), true); + EXPECT_EQ(Continued_mols.operator==(SingleRun_mols), true); + + result = chdir("../../../../.."); + if (result) { + std::cout << "System call failed!" << std::endl; + exit(1); + } + result = chdir("./test/input/Systems/K_CHANNEL_TIP3"); + if (result) { + std::cout << "System call failed!" << std::endl; + exit(1); + } + result = system("exec rm -r ./Base/Base_*"); + if (result) { + std::cout << "System call failed!" << std::endl; + exit(1); + } + result = system("exec rm -r ./Continued/Continued_*"); + if (result) { + std::cout << "System call failed!" << std::endl; + exit(1); + } + + result = system("exec rm -r ./SingleRun/SingleRun_*"); + if (result) { + std::cout << "System call failed!" << std::endl; + exit(1); + } + result = chdir("../../../.."); + if (result) { + std::cout << "System call failed!" << std::endl; + exit(1); + } +#endif +} + +TEST(CheckpointTest, Check_BPTI_TIP3_FORCE_SWAP) { + + ulong base_runsteps, Continued_runsteps; + ulong Continued_true_step; +#if !GOMC_CUDA + + int result = chdir("./test/input/Systems/BPTI_TIP3/Base/"); + + if (result) { + std::cout << "System call failed!" << std::endl; + exit(1); + } + Simulation base("forceSwap100.conf"); + base.RunSimulation(); + result = chdir("../Continued"); + if (result) { + std::cout << "System call failed!" << std::endl; + exit(1); + } + Simulation Continued("forceSwap100.conf"); + result = chdir("../SingleRun"); + if (result) { + std::cout << "System call failed!" << std::endl; + exit(1); + } + + Simulation SingleRun("forceSwap100.conf"); + SingleRun.RunSimulation(); + + MoleculeLookup &Continued_ml = Continued.GetMolLookup(); + MoleculeLookup &SingleRun_ml = SingleRun.GetMolLookup(); + MoveSettings &Continued_ms = Continued.GetMoveSettings(); + MoveSettings &SingleRun_ms = SingleRun.GetMoveSettings(); + Coordinates &Continued_coords = Continued.GetCoordinates(); + Coordinates &SingleRun_coords = SingleRun.GetCoordinates(); + Velocity &Continued_velocs = Continued.GetVelocities(); + Velocity &SingleRun_velocs = SingleRun.GetVelocities(); + BoxDimensions &Continued_boxDim = Continued.GetBoxDim(); + BoxDimensions &SingleRun_boxDim = SingleRun.GetBoxDim(); + PRNG &Continued_PRNG = Continued.GetPRNG(); + PRNG &SingleRun_PRNG = SingleRun.GetPRNG(); + Molecules &Continued_mols = Continued.GetMolecules(); + Molecules &SingleRun_mols = SingleRun.GetMolecules(); + + EXPECT_EQ(Continued_ml.operator==(SingleRun_ml), true); + EXPECT_EQ(Continued_ms.operator==(SingleRun_ms), true); + EXPECT_EQ(Continued_coords.operator==(SingleRun_coords), true); + EXPECT_EQ(Continued_velocs.operator==(SingleRun_velocs), true); + EXPECT_EQ(Continued_boxDim.operator==(SingleRun_boxDim), true); + EXPECT_EQ(Continued_PRNG.operator==(SingleRun_PRNG), true); + EXPECT_EQ(Continued_mols.operator==(SingleRun_mols), true); + + result = chdir("../../../../.."); + if (result) { + std::cout << "System call failed!" << std::endl; + exit(1); + } + result = chdir("./test/input/Systems/BPTI_TIP3"); + if (result) { + std::cout << "System call failed!" << std::endl; + exit(1); + } + result = system("exec rm -r ./Base/Base_*"); + if (result) { + std::cout << "System call failed!" << std::endl; + exit(1); + } + result = system("exec rm -r ./Continued/Continued_*"); + if (result) { + std::cout << "System call failed!" << std::endl; + exit(1); + } + + result = system("exec rm -r ./SingleRun/SingleRun_*"); + if (result) { + std::cout << "System call failed!" << std::endl; + exit(1); + } + result = chdir("../../../.."); + if (result) { + std::cout << "System call failed!" << std::endl; + exit(1); + } +#endif +} + +TEST(CheckpointTest, Check_K_CHANNEL_TIP3_FORCE_SWAP) { + + ulong base_runsteps, Continued_runsteps; + ulong Continued_true_step; +#if !GOMC_CUDA + + int result = chdir("./test/input/Systems/K_CHANNEL_TIP3/Base/"); + if (result) { + std::cout << "System call failed!" << std::endl; + exit(1); + } + Simulation base("forceSwap100.conf"); + base.RunSimulation(); + result = chdir("../Continued"); + if (result) { + std::cout << "System call failed!" << std::endl; + exit(1); + } + Simulation Continued("forceSwap100.conf"); + result = chdir("../SingleRun"); + if (result) { + std::cout << "System call failed!" << std::endl; + exit(1); + } + + Simulation SingleRun("forceSwap100.conf"); + SingleRun.RunSimulation(); + + MoleculeLookup &Continued_ml = Continued.GetMolLookup(); + MoleculeLookup &SingleRun_ml = SingleRun.GetMolLookup(); + MoveSettings &Continued_ms = Continued.GetMoveSettings(); + MoveSettings &SingleRun_ms = SingleRun.GetMoveSettings(); + Coordinates &Continued_coords = Continued.GetCoordinates(); + Coordinates &SingleRun_coords = SingleRun.GetCoordinates(); + Velocity &Continued_velocs = Continued.GetVelocities(); + Velocity &SingleRun_velocs = SingleRun.GetVelocities(); + BoxDimensions &Continued_boxDim = Continued.GetBoxDim(); + BoxDimensions &SingleRun_boxDim = SingleRun.GetBoxDim(); + PRNG &Continued_PRNG = Continued.GetPRNG(); + PRNG &SingleRun_PRNG = SingleRun.GetPRNG(); + Molecules &Continued_mols = Continued.GetMolecules(); + Molecules &SingleRun_mols = SingleRun.GetMolecules(); + + EXPECT_EQ(Continued_ml.operator==(SingleRun_ml), true); + EXPECT_EQ(Continued_ms.operator==(SingleRun_ms), true); + EXPECT_EQ(Continued_coords.operator==(SingleRun_coords), true); + EXPECT_EQ(Continued_velocs.operator==(SingleRun_velocs), true); + EXPECT_EQ(Continued_boxDim.operator==(SingleRun_boxDim), true); + EXPECT_EQ(Continued_PRNG.operator==(SingleRun_PRNG), true); + EXPECT_EQ(Continued_mols.operator==(SingleRun_mols), true); + + result = chdir("../../../../.."); + if (result) { + std::cout << "System call failed!" << std::endl; + exit(1); + } + result = chdir("./test/input/Systems/K_CHANNEL_TIP3"); + if (result) { + std::cout << "System call failed!" << std::endl; + exit(1); + } + result = system("exec rm -r ./Base/Base_*"); + if (result) { + std::cout << "System call failed!" << std::endl; + exit(1); + } + result = system("exec rm -r ./Continued/Continued_*"); + if (result) { + std::cout << "System call failed!" << std::endl; + exit(1); + } + + result = system("exec rm -r ./SingleRun/SingleRun_*"); + if (result) { + std::cout << "System call failed!" << std::endl; + exit(1); + } + result = chdir("../../../.."); + if (result) { + std::cout << "System call failed!" << std::endl; + exit(1); + } +#endif +} diff --git a/test/src/CircuitTester.cpp b/test/src/CircuitTester.cpp index 6615d0438..b00dd4415 100644 --- a/test/src/CircuitTester.cpp +++ b/test/src/CircuitTester.cpp @@ -1,102 +1,111 @@ -#include #include "CircuitFinder.h" #include "FloydWarshallCycle.h" +#include -#include "PDBSetup.h" -#include "MolSetup.h" #include "BondAdjacencyList.h" #include "ConfigSetup.h" -#include "FFSetup.h" //For geometry kinds #include "FFConst.h" +#include "FFSetup.h" //For geometry kinds +#include "MolSetup.h" +#include "PDBSetup.h" #include "Reader.h" TEST(CircuitTester, DialaTest) { - config_setup::RestartSettings rs2; - - std::string pdbnames2[2]; - - pdbnames2[0] = "./test/input/CircuitFinder/START_BOX_0.pdb"; - pdbnames2[1] = "./test/input/CircuitFinder/START_BOX_1.pdb"; - - PDBSetup pdb2; - - pdb2.Init(rs2, pdbnames2); - - std::string psfnames2[2]; - bool psfdefined2[2]; - - MolSetup ms2; - - /* - Let GOMC parse dialanine - */ - - psfnames2[0] = "./test/input/CircuitFinder/START_BOX_0.psf"; - psfnames2[1] = "./test/input/CircuitFinder/START_BOX_1.psf"; - - psfdefined2[0] = true; - psfdefined2[1] = true; - - ms2.Init(psfnames2, psfdefined2, pdb2.atoms); - - CircuitFinder cf(ms2.kindMap["PROTA"].atoms.size()); - FloydWarshallCycle fw(ms2.kindMap["PROTA"].atoms.size()); - - typedef std::vector::const_iterator bondIterator; - for (bondIterator it = ms2.kindMap["PROTA"].bonds.cbegin(); it != ms2.kindMap["PROTA"].bonds.cend(); ++it){ - cf.addEdge(it->a0, it->a1); - cf.addEdge(it->a1, it->a0); - fw.AddEdge(it->a0, it->a1); - // FW is undirected - //fw.AddEdge(it->a1, it->a0); - } - - std::vector< std::vector > cyclicCFAtoms; - std::vector< std::vector > cyclicFWAtoms; - - cyclicCFAtoms = cf.GetAllCommonCycles(); - cyclicFWAtoms = fw.GetAllCommonCycles(); - - /* FW leaves empty vectors when unioning */ - for (int i = 0; i < (int) cyclicFWAtoms.size(); ) { - if (cyclicFWAtoms[i].size() == 0) { - cyclicFWAtoms.erase(cyclicFWAtoms.begin() + i); - } else ++i; - } - - /* Same number of cycles */ - EXPECT_EQ(cyclicCFAtoms.size() == cyclicFWAtoms.size(), true); - - /* The two algorithms don't guaruntee ordering of cyclic atoms */ - /* First we sort within cycles */ - for (int i = 0; i < (int) cyclicFWAtoms.size(); i++) { - std::sort (cyclicCFAtoms[i].begin(), cyclicCFAtoms[i].end()); - std::sort (cyclicFWAtoms[i].begin(), cyclicFWAtoms[i].end()); - } - /* Second we sort the cycles */ - std::sort(cyclicCFAtoms.begin(), cyclicCFAtoms.end(), std::greater>()); - std::sort(cyclicFWAtoms.begin(), cyclicFWAtoms.end(), std::greater>()); - - /* Cycles are the same size */ - for (int i = 0; i < (int) cyclicCFAtoms.size(); i++) { - EXPECT_EQ(cyclicCFAtoms[i].size() == cyclicFWAtoms[i].size(), true); - } - - typedef std::vector< std::vector >::const_iterator cycleIterator; - std::pair itPair1(cyclicCFAtoms.cbegin(), cyclicFWAtoms.cbegin()); - for (; itPair1.first != cyclicCFAtoms.cend(); ++itPair1.first, ++itPair1.second){ - typedef std::vector::const_iterator atomIterator; - std::pair itPair2((*itPair1.first).cbegin(), (*itPair1.second).cbegin()); - for (; itPair2.second != (*itPair1.second).cend(); ++itPair2.first, ++itPair2.second){ - - /* Cycles contain same atoms */ - EXPECT_EQ(*itPair2.first == *itPair2.second, true); - if (*itPair2.first == *itPair2.second){ - - } else { - std::cout << *itPair2.first << " not equal to " << *itPair2.second << std::endl; - } - } + config_setup::RestartSettings rs2; + + std::string pdbnames2[2]; + + pdbnames2[0] = "./test/input/CircuitFinder/START_BOX_0.pdb"; + pdbnames2[1] = "./test/input/CircuitFinder/START_BOX_1.pdb"; + + PDBSetup pdb2; + + pdb2.Init(rs2, pdbnames2); + + std::string psfnames2[2]; + bool psfdefined2[2]; + + MolSetup ms2; + + /* + Let GOMC parse dialanine + */ + + psfnames2[0] = "./test/input/CircuitFinder/START_BOX_0.psf"; + psfnames2[1] = "./test/input/CircuitFinder/START_BOX_1.psf"; + + psfdefined2[0] = true; + psfdefined2[1] = true; + + ms2.Init(psfnames2, psfdefined2, pdb2.atoms); + + CircuitFinder cf(ms2.kindMap["PROTA"].atoms.size()); + FloydWarshallCycle fw(ms2.kindMap["PROTA"].atoms.size()); + + typedef std::vector::const_iterator bondIterator; + for (bondIterator it = ms2.kindMap["PROTA"].bonds.cbegin(); + it != ms2.kindMap["PROTA"].bonds.cend(); ++it) { + cf.addEdge(it->a0, it->a1); + cf.addEdge(it->a1, it->a0); + fw.AddEdge(it->a0, it->a1); + // FW is undirected + // fw.AddEdge(it->a1, it->a0); + } + + std::vector> cyclicCFAtoms; + std::vector> cyclicFWAtoms; + + cyclicCFAtoms = cf.GetAllCommonCycles(); + cyclicFWAtoms = fw.GetAllCommonCycles(); + + /* FW leaves empty vectors when unioning */ + for (int i = 0; i < (int)cyclicFWAtoms.size();) { + if (cyclicFWAtoms[i].size() == 0) { + cyclicFWAtoms.erase(cyclicFWAtoms.begin() + i); + } else + ++i; + } + + /* Same number of cycles */ + EXPECT_EQ(cyclicCFAtoms.size() == cyclicFWAtoms.size(), true); + + /* The two algorithms don't guaruntee ordering of cyclic atoms */ + /* First we sort within cycles */ + for (int i = 0; i < (int)cyclicFWAtoms.size(); i++) { + std::sort(cyclicCFAtoms[i].begin(), cyclicCFAtoms[i].end()); + std::sort(cyclicFWAtoms[i].begin(), cyclicFWAtoms[i].end()); + } + /* Second we sort the cycles */ + std::sort(cyclicCFAtoms.begin(), cyclicCFAtoms.end(), + std::greater>()); + std::sort(cyclicFWAtoms.begin(), cyclicFWAtoms.end(), + std::greater>()); + + /* Cycles are the same size */ + for (int i = 0; i < (int)cyclicCFAtoms.size(); i++) { + EXPECT_EQ(cyclicCFAtoms[i].size() == cyclicFWAtoms[i].size(), true); + } + + typedef std::vector>::const_iterator cycleIterator; + std::pair itPair1(cyclicCFAtoms.cbegin(), + cyclicFWAtoms.cbegin()); + for (; itPair1.first != cyclicCFAtoms.cend(); + ++itPair1.first, ++itPair1.second) { + typedef std::vector::const_iterator atomIterator; + std::pair itPair2((*itPair1.first).cbegin(), + (*itPair1.second).cbegin()); + for (; itPair2.second != (*itPair1.second).cend(); + ++itPair2.first, ++itPair2.second) { + + /* Cycles contain same atoms */ + EXPECT_EQ(*itPair2.first == *itPair2.second, true); + if (*itPair2.first == *itPair2.second) { + + } else { + std::cout << *itPair2.first << " not equal to " << *itPair2.second + << std::endl; + } } + } } diff --git a/test/src/ConsistentTrajectoryTest.cpp b/test/src/ConsistentTrajectoryTest.cpp index 218a45260..934ad494a 100644 --- a/test/src/ConsistentTrajectoryTest.cpp +++ b/test/src/ConsistentTrajectoryTest.cpp @@ -1,18 +1,19 @@ -#include -#include "PDBSetup.h" -#include "MolSetup.h" #include "BondAdjacencyList.h" #include "ConfigSetup.h" -#include "FFSetup.h" //For geometry kinds #include "FFConst.h" -#include "Reader.h" +#include "FFSetup.h" //For geometry kinds #include "InputFileReader.h" +#include "MolSetup.h" +#include "PDBSetup.h" +#include "Reader.h" #include "Simulation.h" -#include -/* There are 4 cases for restarting from checkpoint +#include +#include + +/* There are 4 cases for restarting from checkpoint 1) Base Case: - The first run. + The first run. Checkpoint Setup - RestartFromCheckpoint = false Checkpoint Output - RestartFromCheckpoint = false @@ -25,404 +26,1414 @@ Checkpoint Output - RestartFromCheckpoint = true */ -TEST(ConsistentTrajectoryTest, CheckAR_KR) { - ulong base_runsteps, K_1_runsteps, K_N_runsteps; - ulong K_1_true_step, K_N_true_step; - - chdir("./test/input/Systems/AR_KR/Base/"); - Simulation base("in.conf"); +TEST(ConsistentTrajectoryTest, Check_AR_KR) { + + ulong base_runsteps, K_1_runsteps, K_N_runsteps; + ulong K_1_true_step, K_N_true_step; + std::string inputFileString("in.conf"); + int result = chdir("./test/input/Systems/AR_KR/Base/"); + if (result) { + std::cout << "System call failed!" << std::endl; + exit(1); + } else { + Simulation base(inputFileString.c_str()); base_runsteps = base.GetRunSteps(); base.RunSimulation(); - chdir("../K_1"); - Simulation K_1("in.conf"); + } + result = chdir("../K_1"); + if (result) { + std::cout << "System call failed!" << std::endl; + exit(1); + } else { + Simulation K_1(inputFileString.c_str()); K_1_true_step = K_1.GetTrueStep(); K_1_runsteps = K_1.GetRunSteps(); EXPECT_EQ(base_runsteps == K_1_true_step, true); K_1.RunSimulation(); - chdir("../K_N"); - Simulation K_N("in.conf"); + } + + result = chdir("../K_N"); + if (result) { + std::cout << "System call failed!" << std::endl; + exit(1); + } else { + Simulation K_N(inputFileString.c_str()); K_N_true_step = K_N.GetTrueStep(); EXPECT_EQ(base_runsteps + K_1_runsteps == K_N_true_step, true); K_N.RunSimulation(); - chdir("../../../../.."); - - config_setup::RestartSettings rsStart; - config_setup::RestartSettings rsBase; - config_setup::RestartSettings rs1; - config_setup::RestartSettings rsN; - - std::string pdbnamesSTART[2], pdbnamesBase[2], pdbnames1[2], pdbnamesN[2]; - std::string pdbnamesBaseRestart[2], pdbnames1Restart[2], pdbnamesNRestart[2]; - - pdbnamesSTART[0] = "./test/input/Systems/AR_KR/Base/START_BOX_0.pdb"; - pdbnamesSTART[1] = "./test/input/Systems/AR_KR/Base/START_BOX_1.pdb"; - - pdbnamesBase[0] = "./test/input/Systems/AR_KR/Base/base_BOX_0.pdb"; - pdbnamesBase[1] = "./test/input/Systems/AR_KR/Base/base_BOX_1.pdb"; - - pdbnames1[0] = "./test/input/Systems/AR_KR/K_1/K_1_BOX_0.pdb"; - pdbnames1[1] = "./test/input/Systems/AR_KR/K_1/K_1_BOX_1.pdb"; - - pdbnamesN[0] = "./test/input/Systems/AR_KR/K_N/K_N_BOX_0.pdb"; - pdbnamesN[1] = "./test/input/Systems/AR_KR/K_N/K_N_BOX_1.pdb"; - - pdbnamesBaseRestart[0] = "./test/input/Systems/AR_KR/Base/base_BOX_0_restart.pdb"; - pdbnamesBaseRestart[1] = "./test/input/Systems/AR_KR/Base/base_BOX_1_restart.pdb"; - - pdbnames1Restart[0] = "./test/input/Systems/AR_KR/K_1/K_1_BOX_0_restart.pdb"; - pdbnames1Restart[1] = "./test/input/Systems/AR_KR/K_1/K_1_BOX_1_restart.pdb"; - - pdbnamesNRestart[0] = "./test/input/Systems/AR_KR/K_N/K_N_BOX_0_restart.pdb"; - pdbnamesNRestart[1] = "./test/input/Systems/AR_KR/K_N/K_N_BOX_1_restart.pdb"; - - PDBSetup pdbStart, pdbBase, pdb1, pdbN; - PDBSetup pdbBaseRestart, pdb1Restart, pdbNRestart; - - rsStart.recalcTrajectory = false; - rsBase.recalcTrajectory = true; - rs1.recalcTrajectory = true; - rsN.recalcTrajectory = true; - - // This is needed to get passed Remark - uint frameNum = 1; - pdbStart.Init(rsStart, pdbnamesSTART); - pdbBase.Init(rsBase, pdbnamesBase, frameNum); - pdb1.Init(rs1, pdbnames1, frameNum); - pdbN.Init(rsN, pdbnamesN, frameNum); - - frameNum = 11; - pdbBase.Init(rsBase, pdbnamesBase, frameNum); - pdb1.Init(rs1, pdbnames1, frameNum); - pdbN.Init(rsN, pdbnamesN, frameNum); - - config_setup::RestartSettings rsBaseRestart; - config_setup::RestartSettings rs1Restart; - config_setup::RestartSettings rsNRestart; - - rsBaseRestart.restartFromCheckpoint = true; - rs1Restart.restartFromCheckpoint = true; - rsNRestart.restartFromCheckpoint = true; - - pdbBaseRestart.Init(rsBaseRestart, pdbnamesBaseRestart); - pdb1Restart.Init(rs1Restart, pdbnames1Restart); - pdbNRestart.Init(rsNRestart, pdbnamesNRestart); - - - // Checks if the coordinates of the traj match the restart file - for (uint i = 0; i < pdbBase.atoms.count; ++i){ - /* Find mol i's chain index in restart output files */ - ptrdiff_t pos = find(pdbBaseRestart.atoms.chainLetter.begin(), - pdbBaseRestart.atoms.chainLetter.end(), pdbBase.atoms.chainLetter[i]) - - pdbBaseRestart.atoms.chainLetter.begin(); - if(pdbBase.atoms.x[i] != pdbBaseRestart.atoms.x[pos]) - std::cout << pdbBase.atoms.x[i] << " " << i << " " << pdbBaseRestart.atoms.x[pos] << " " << pos << std::endl; - EXPECT_EQ(pdbBase.atoms.x[i] == pdbBaseRestart.atoms.x[pos], true); - } - - // Checks if the coordinates of the traj match the restart file - for (uint i = 0; i < pdb1.atoms.count; ++i){ - /* Find mol i's chain index in restart output files */ - ptrdiff_t pos = find(pdb1Restart.atoms.chainLetter.begin(), - pdb1Restart.atoms.chainLetter.end(), pdb1.atoms.chainLetter[i]) - - pdb1Restart.atoms.chainLetter.begin(); - if(pdb1.atoms.x[i] != pdb1Restart.atoms.x[pos]) - std::cout << pdbBase.atoms.x[i] << " " << i << " " << pdb1Restart.atoms.x[pos] << " " << pos << std::endl; - EXPECT_EQ(pdb1.atoms.x[i] == pdb1Restart.atoms.x[pos], true); - } - - // Checks if the coordinates of the traj match the restart file - for (uint i = 0; i < pdbN.atoms.count; ++i){ - /* Find mol i's chain index in restart output files */ - ptrdiff_t pos = find(pdbNRestart.atoms.chainLetter.begin(), - pdbNRestart.atoms.chainLetter.end(), pdbN.atoms.chainLetter[i]) - - pdbNRestart.atoms.chainLetter.begin(); - if(pdbN.atoms.x[i] != pdbNRestart.atoms.x[pos]) - std::cout << pdbN.atoms.x[i] << " " << i << " " << pdbNRestart.atoms.x[pos] << " " << pos << std::endl; - EXPECT_EQ(pdbN.atoms.x[i] == pdbNRestart.atoms.x[pos], true); - } - - PDBSetup pdbBase_Base_To_K_1, pdb1_Base_To_K_1; - - // This is needed to get passed Remark - // Not sure why. - frameNum = 1; - pdbBase_Base_To_K_1.Init(rsBase, pdbnamesBase, frameNum); - pdb1_Base_To_K_1.Init(rs1, pdbnames1, frameNum); - - int lastFrame = 11; - pdbBase_Base_To_K_1.Init(rsBase, pdbnamesBase, lastFrame); - - // Checks if the last frame the base traj match the first frame of K_1 traj - for (uint i = 0; i < pdbBase_Base_To_K_1.atoms.count; ++i){ - // Find mol i's chain index in restart output files - ptrdiff_t pos1 = find(pdb1_Base_To_K_1.atoms.chainLetter.begin(), - pdb1_Base_To_K_1.atoms.chainLetter.end(), pdbBase_Base_To_K_1.atoms.chainLetter[i]) - - pdb1_Base_To_K_1.atoms.chainLetter.begin(); - ptrdiff_t pos2 = find(pdbBase_Base_To_K_1.atoms.chainLetter.begin(), - pdbBase_Base_To_K_1.atoms.chainLetter.end(), pdb1_Base_To_K_1.atoms.chainLetter[i]) - - pdbBase_Base_To_K_1.atoms.chainLetter.begin(); - if(pdbBase_Base_To_K_1.atoms.x[i] != pdb1_Base_To_K_1.atoms.x[pos1]) - std::cout << pdbBase_Base_To_K_1.atoms.x[i] << " " << i << " " << pdbBaseRestart.atoms.x[pos1] << " " << pos1 << std::endl; - EXPECT_EQ(pdbBase_Base_To_K_1.atoms.x[i] == pdb1_Base_To_K_1.atoms.x[pos1], true); - EXPECT_EQ(pdbBase_Base_To_K_1.atoms.y[i] == pdb1_Base_To_K_1.atoms.y[pos1], true); - EXPECT_EQ(pdbBase_Base_To_K_1.atoms.z[i] == pdb1_Base_To_K_1.atoms.z[pos1], true); - - EXPECT_EQ(pdb1_Base_To_K_1.atoms.x[i] == pdbBase_Base_To_K_1.atoms.x[pos2], true); - EXPECT_EQ(pdb1_Base_To_K_1.atoms.y[i] == pdbBase_Base_To_K_1.atoms.y[pos2], true); - EXPECT_EQ(pdb1_Base_To_K_1.atoms.z[i] == pdbBase_Base_To_K_1.atoms.z[pos2], true); - - EXPECT_EQ(pdbBase_Base_To_K_1.atoms.chainLetter[i] == pdb1_Base_To_K_1.atoms.chainLetter[pos1], true); - EXPECT_EQ(pdbBase_Base_To_K_1.atoms.box[i] == pdb1_Base_To_K_1.atoms.box[pos1], true); - EXPECT_EQ(pdbBase_Base_To_K_1.atoms.resNames[i] == pdb1_Base_To_K_1.atoms.resNames[pos1], true); - EXPECT_EQ(pdb1_Base_To_K_1.atoms.beta[i] == pdbBase_Base_To_K_1.atoms.beta[pos2], true); - - EXPECT_EQ(pos1 == pos2, true); - } - - PDBSetup pdbBase_Wrong_Frame_Base_To_K_1; - // This is needed to get passed Remark - // Not sure why. - frameNum = 1; - pdbBase_Wrong_Frame_Base_To_K_1.Init(rsBase, pdbnamesBase, frameNum); - - int middleFrame = 5; - pdbBase_Wrong_Frame_Base_To_K_1.Init(rsBase, pdbnamesBase, middleFrame); - - // Checks if the last frame the base traj match the first frame of K_1 traj - for (uint i = 0; i < pdbBase_Wrong_Frame_Base_To_K_1.atoms.count; ++i){ - // Find mol i's chain index in restart output files - ptrdiff_t pos1 = find(pdb1_Base_To_K_1.atoms.chainLetter.begin(), - pdb1_Base_To_K_1.atoms.chainLetter.end(), pdbBase_Wrong_Frame_Base_To_K_1.atoms.chainLetter[i]) - - pdb1_Base_To_K_1.atoms.chainLetter.begin(); - ptrdiff_t pos2 = find(pdbBase_Wrong_Frame_Base_To_K_1.atoms.chainLetter.begin(), - pdbBase_Wrong_Frame_Base_To_K_1.atoms.chainLetter.end(), pdb1_Base_To_K_1.atoms.chainLetter[i]) - - pdbBase_Wrong_Frame_Base_To_K_1.atoms.chainLetter.begin(); - - EXPECT_EQ(pdbBase_Wrong_Frame_Base_To_K_1.atoms.x[i] == pdb1_Base_To_K_1.atoms.x[pos1], false); - EXPECT_EQ(pdbBase_Wrong_Frame_Base_To_K_1.atoms.y[i] == pdb1_Base_To_K_1.atoms.y[pos1], false); - EXPECT_EQ(pdbBase_Wrong_Frame_Base_To_K_1.atoms.z[i] == pdb1_Base_To_K_1.atoms.z[pos1], false); - - EXPECT_EQ(pdb1_Base_To_K_1.atoms.x[i] == pdbBase_Wrong_Frame_Base_To_K_1.atoms.x[pos2], false); - EXPECT_EQ(pdb1_Base_To_K_1.atoms.y[i] == pdbBase_Wrong_Frame_Base_To_K_1.atoms.y[pos2], false); - EXPECT_EQ(pdb1_Base_To_K_1.atoms.z[i] == pdbBase_Wrong_Frame_Base_To_K_1.atoms.z[pos2], false); - - EXPECT_EQ(pos1 == pos2, true); - } - - PDBSetup pdb1_K_1_To_K_N, pdnN_K_1_To_K_N; - - // This is needed to get passed Remark - // Not sure why. - frameNum = 1; - pdb1_K_1_To_K_N.Init(rs1, pdbnames1, frameNum); - pdnN_K_1_To_K_N.Init(rsN, pdbnamesN, frameNum); - - lastFrame = 11; - pdb1_K_1_To_K_N.Init(rs1, pdbnames1, lastFrame); - - // Checks if the last frame the base traj match the first frame of K_1 traj - for (uint i = 0; i < pdb1_K_1_To_K_N.atoms.count; ++i){ - // Find mol i's chain index in restart output files - ptrdiff_t pos1 = find(pdnN_K_1_To_K_N.atoms.chainLetter.begin(), - pdnN_K_1_To_K_N.atoms.chainLetter.end(), pdb1_K_1_To_K_N.atoms.chainLetter[i]) - - pdnN_K_1_To_K_N.atoms.chainLetter.begin(); - ptrdiff_t pos2 = find(pdb1_K_1_To_K_N.atoms.chainLetter.begin(), - pdb1_K_1_To_K_N.atoms.chainLetter.end(), pdnN_K_1_To_K_N.atoms.chainLetter[i]) - - pdb1_K_1_To_K_N.atoms.chainLetter.begin(); - if(pdb1_K_1_To_K_N.atoms.x[i] != pdnN_K_1_To_K_N.atoms.x[pos1]) - std::cout << pdb1_K_1_To_K_N.atoms.x[i] << " " << i << " " << pdbBaseRestart.atoms.x[pos1] << " " << pos1 << std::endl; - EXPECT_EQ(pdb1_K_1_To_K_N.atoms.x[i] == pdnN_K_1_To_K_N.atoms.x[pos1], true); - EXPECT_EQ(pdb1_K_1_To_K_N.atoms.y[i] == pdnN_K_1_To_K_N.atoms.y[pos1], true); - EXPECT_EQ(pdb1_K_1_To_K_N.atoms.z[i] == pdnN_K_1_To_K_N.atoms.z[pos1], true); - - EXPECT_EQ(pdnN_K_1_To_K_N.atoms.x[i] == pdb1_K_1_To_K_N.atoms.x[pos2], true); - EXPECT_EQ(pdnN_K_1_To_K_N.atoms.y[i] == pdb1_K_1_To_K_N.atoms.y[pos2], true); - EXPECT_EQ(pdnN_K_1_To_K_N.atoms.z[i] == pdb1_K_1_To_K_N.atoms.z[pos2], true); - - EXPECT_EQ(pdb1_K_1_To_K_N.atoms.chainLetter[i] == pdnN_K_1_To_K_N.atoms.chainLetter[pos1], true); - EXPECT_EQ(pdb1_K_1_To_K_N.atoms.box[i] == pdnN_K_1_To_K_N.atoms.box[pos1], true); - EXPECT_EQ(pdb1_K_1_To_K_N.atoms.resNames[i] == pdnN_K_1_To_K_N.atoms.resNames[pos1], true); - EXPECT_EQ(pdnN_K_1_To_K_N.atoms.beta[i] == pdb1_K_1_To_K_N.atoms.beta[pos2], true); - - EXPECT_EQ(pos1 == pos2, true); - } + } + result = chdir("../SingleRun"); + if (result) { + std::cout << "System call failed!" << std::endl; + exit(1); + } else { + Simulation SingleRun(inputFileString.c_str()); + SingleRun.RunSimulation(); + } + result = chdir("../../../../.."); + if (result) { + std::cout << "System call failed!" << std::endl; + exit(1); + } + config_setup::RestartSettings rsStart; + config_setup::RestartSettings rsBase; + config_setup::RestartSettings rs1; + config_setup::RestartSettings rsN; + config_setup::RestartSettings rsSingleRun; + + std::string pdbnamesBase[2], pdbnames1[2], pdbnamesN[2], pdbnamesSingleRun[2]; + std::string pdbnamesBaseRestart[2], pdbnames1Restart[2], pdbnamesNRestart[2]; + + pdbnamesBase[0] = "./test/input/Systems/AR_KR/Base/base_BOX_0.pdb"; + pdbnamesBase[1] = "./test/input/Systems/AR_KR/Base/base_BOX_1.pdb"; + + pdbnames1[0] = "./test/input/Systems/AR_KR/K_1/K_1_BOX_0.pdb"; + pdbnames1[1] = "./test/input/Systems/AR_KR/K_1/K_1_BOX_1.pdb"; + + pdbnamesN[0] = "./test/input/Systems/AR_KR/K_N/K_N_BOX_0.pdb"; + pdbnamesN[1] = "./test/input/Systems/AR_KR/K_N/K_N_BOX_1.pdb"; + + pdbnamesSingleRun[0] = + "./test/input/Systems/AR_KR/SingleRun/SingleRun_BOX_0.pdb"; + pdbnamesSingleRun[1] = + "./test/input/Systems/AR_KR/SingleRun/SingleRun_BOX_1.pdb"; + + pdbnamesBaseRestart[0] = + "./test/input/Systems/AR_KR/Base/base_BOX_0_restart.pdb"; + pdbnamesBaseRestart[1] = + "./test/input/Systems/AR_KR/Base/base_BOX_1_restart.pdb"; + + pdbnames1Restart[0] = "./test/input/Systems/AR_KR/K_1/K_1_BOX_0_restart.pdb"; + pdbnames1Restart[1] = "./test/input/Systems/AR_KR/K_1/K_1_BOX_1_restart.pdb"; + + pdbnamesNRestart[0] = "./test/input/Systems/AR_KR/K_N/K_N_BOX_0_restart.pdb"; + pdbnamesNRestart[1] = "./test/input/Systems/AR_KR/K_N/K_N_BOX_1_restart.pdb"; + + PDBSetup pdbBase, pdb1, pdbN; + PDBSetup pdbBaseRestart, pdb1Restart, pdbNRestart; + + rsStart.recalcTrajectory = false; + rsBase.recalcTrajectory = true; + rs1.recalcTrajectory = true; + rsN.recalcTrajectory = true; + rsSingleRun.recalcTrajectory = true; + + // This is needed to get passed Remark + uint frameNum = 1; + pdbBase.Init(rsBase, pdbnamesBase, frameNum); + pdb1.Init(rs1, pdbnames1, frameNum); + pdbN.Init(rsN, pdbnamesN, frameNum); + + frameNum = 11; + pdbBase.Init(rsBase, pdbnamesBase, frameNum); + pdb1.Init(rs1, pdbnames1, frameNum); + pdbN.Init(rsN, pdbnamesN, frameNum); + + config_setup::RestartSettings rsBaseRestart; + config_setup::RestartSettings rs1Restart; + config_setup::RestartSettings rsNRestart; + + rsBaseRestart.restartFromCheckpoint = true; + rs1Restart.restartFromCheckpoint = true; + rsNRestart.restartFromCheckpoint = true; + + pdbBaseRestart.Init(rsBaseRestart, pdbnamesBaseRestart); + pdb1Restart.Init(rs1Restart, pdbnames1Restart); + pdbNRestart.Init(rsNRestart, pdbnamesNRestart); + + // Checks if the coordinates of the traj match the restart file + for (uint i = 0; i < pdbBase.atoms.count; ++i) { + ptrdiff_t pos = find(pdbBaseRestart.atoms.chainLetter.begin(), + pdbBaseRestart.atoms.chainLetter.end(), + pdbBase.atoms.chainLetter[i]) - + pdbBaseRestart.atoms.chainLetter.begin(); + if (pdbBase.atoms.x[i] != pdbBaseRestart.atoms.x[pos]) + std::cout << pdbBase.atoms.x[i] << " " << i << " " + << pdbBaseRestart.atoms.x[pos] << " " << pos << std::endl; + EXPECT_EQ(pdbBase.atoms.x[i] == pdbBaseRestart.atoms.x[pos], true); + } + + // Checks if the coordinates of the traj match the restart file + for (uint i = 0; i < pdb1.atoms.count; ++i) { + ptrdiff_t pos = + find(pdb1Restart.atoms.chainLetter.begin(), + pdb1Restart.atoms.chainLetter.end(), pdb1.atoms.chainLetter[i]) - + pdb1Restart.atoms.chainLetter.begin(); + if (pdb1.atoms.x[i] != pdb1Restart.atoms.x[pos]) + std::cout << pdbBase.atoms.x[i] << " " << i << " " + << pdb1Restart.atoms.x[pos] << " " << pos << std::endl; + EXPECT_EQ(pdb1.atoms.x[i] == pdb1Restart.atoms.x[pos], true); + } + + // Checks if the coordinates of the traj match the restart file + for (uint i = 0; i < pdbN.atoms.count; ++i) { + ptrdiff_t pos = + find(pdbNRestart.atoms.chainLetter.begin(), + pdbNRestart.atoms.chainLetter.end(), pdbN.atoms.chainLetter[i]) - + pdbNRestart.atoms.chainLetter.begin(); + if (pdbN.atoms.x[i] != pdbNRestart.atoms.x[pos]) + std::cout << pdbN.atoms.x[i] << " " << i << " " + << pdbNRestart.atoms.x[pos] << " " << pos << std::endl; + EXPECT_EQ(pdbN.atoms.x[i] == pdbNRestart.atoms.x[pos], true); + } + + PDBSetup pdbBase_Base_To_K_1, pdb1_Base_To_K_1; + + // This is needed to get passed Remark + // Not sure why. + frameNum = 1; + pdbBase_Base_To_K_1.Init(rsBase, pdbnamesBase, frameNum); + pdb1_Base_To_K_1.Init(rs1, pdbnames1, frameNum); + + int lastFrame = 11; + pdbBase_Base_To_K_1.Init(rsBase, pdbnamesBase, lastFrame); + + // Checks if the last frame the base traj match the first frame of K_1 traj + for (uint i = 0; i < pdbBase_Base_To_K_1.atoms.count; ++i) { + // Find mol i's chain index in restart output files + ptrdiff_t pos1 = find(pdb1_Base_To_K_1.atoms.chainLetter.begin(), + pdb1_Base_To_K_1.atoms.chainLetter.end(), + pdbBase_Base_To_K_1.atoms.chainLetter[i]) - + pdb1_Base_To_K_1.atoms.chainLetter.begin(); + ptrdiff_t pos2 = find(pdbBase_Base_To_K_1.atoms.chainLetter.begin(), + pdbBase_Base_To_K_1.atoms.chainLetter.end(), + pdb1_Base_To_K_1.atoms.chainLetter[i]) - + pdbBase_Base_To_K_1.atoms.chainLetter.begin(); + if (pdbBase_Base_To_K_1.atoms.x[i] != pdb1_Base_To_K_1.atoms.x[pos1]) + std::cout << pdbBase_Base_To_K_1.atoms.x[i] << " " << i << " " + << pdbBaseRestart.atoms.x[pos1] << " " << pos1 << std::endl; + EXPECT_EQ(pdbBase_Base_To_K_1.atoms.x[i] == pdb1_Base_To_K_1.atoms.x[pos1], + true); + EXPECT_EQ(pdbBase_Base_To_K_1.atoms.y[i] == pdb1_Base_To_K_1.atoms.y[pos1], + true); + EXPECT_EQ(pdbBase_Base_To_K_1.atoms.z[i] == pdb1_Base_To_K_1.atoms.z[pos1], + true); + + EXPECT_EQ(pdb1_Base_To_K_1.atoms.x[i] == pdbBase_Base_To_K_1.atoms.x[pos2], + true); + EXPECT_EQ(pdb1_Base_To_K_1.atoms.y[i] == pdbBase_Base_To_K_1.atoms.y[pos2], + true); + EXPECT_EQ(pdb1_Base_To_K_1.atoms.z[i] == pdbBase_Base_To_K_1.atoms.z[pos2], + true); + + EXPECT_EQ(pdbBase_Base_To_K_1.atoms.chainLetter[i] == + pdb1_Base_To_K_1.atoms.chainLetter[pos1], + true); + EXPECT_EQ(pdbBase_Base_To_K_1.atoms.box[i] == + pdb1_Base_To_K_1.atoms.box[pos1], + true); + EXPECT_EQ(pdbBase_Base_To_K_1.atoms.resNames[i] == + pdb1_Base_To_K_1.atoms.resNames[pos1], + true); + EXPECT_EQ(pdb1_Base_To_K_1.atoms.beta[i] == + pdbBase_Base_To_K_1.atoms.beta[pos2], + true); + + EXPECT_EQ(pos1 == pos2, true); + } + PDBSetup pdb1_K_1_To_K_N, pdnN_K_1_To_K_N; + + // This is needed to get passed Remark + // Not sure why. + frameNum = 1; + pdb1_K_1_To_K_N.Init(rs1, pdbnames1, frameNum); + pdnN_K_1_To_K_N.Init(rsN, pdbnamesN, frameNum); + + lastFrame = 11; + pdb1_K_1_To_K_N.Init(rs1, pdbnames1, lastFrame); + + // Checks if the last frame the base traj match the first frame of K_1 traj + for (uint i = 0; i < pdb1_K_1_To_K_N.atoms.count; ++i) { + // Find mol i's chain index in restart output files + ptrdiff_t pos1 = find(pdnN_K_1_To_K_N.atoms.chainLetter.begin(), + pdnN_K_1_To_K_N.atoms.chainLetter.end(), + pdb1_K_1_To_K_N.atoms.chainLetter[i]) - + pdnN_K_1_To_K_N.atoms.chainLetter.begin(); + ptrdiff_t pos2 = find(pdb1_K_1_To_K_N.atoms.chainLetter.begin(), + pdb1_K_1_To_K_N.atoms.chainLetter.end(), + pdnN_K_1_To_K_N.atoms.chainLetter[i]) - + pdb1_K_1_To_K_N.atoms.chainLetter.begin(); + if (pdb1_K_1_To_K_N.atoms.x[i] != pdnN_K_1_To_K_N.atoms.x[pos1]) + std::cout << pdb1_K_1_To_K_N.atoms.x[i] << " " << i << " " + << pdbBaseRestart.atoms.x[pos1] << " " << pos1 << std::endl; + EXPECT_EQ(pdb1_K_1_To_K_N.atoms.x[i] == pdnN_K_1_To_K_N.atoms.x[pos1], + true); + EXPECT_EQ(pdb1_K_1_To_K_N.atoms.y[i] == pdnN_K_1_To_K_N.atoms.y[pos1], + true); + EXPECT_EQ(pdb1_K_1_To_K_N.atoms.z[i] == pdnN_K_1_To_K_N.atoms.z[pos1], + true); + + EXPECT_EQ(pdnN_K_1_To_K_N.atoms.x[i] == pdb1_K_1_To_K_N.atoms.x[pos2], + true); + EXPECT_EQ(pdnN_K_1_To_K_N.atoms.y[i] == pdb1_K_1_To_K_N.atoms.y[pos2], + true); + EXPECT_EQ(pdnN_K_1_To_K_N.atoms.z[i] == pdb1_K_1_To_K_N.atoms.z[pos2], + true); + + EXPECT_EQ(pdb1_K_1_To_K_N.atoms.chainLetter[i] == + pdnN_K_1_To_K_N.atoms.chainLetter[pos1], + true); + EXPECT_EQ(pdb1_K_1_To_K_N.atoms.box[i] == pdnN_K_1_To_K_N.atoms.box[pos1], + true); + EXPECT_EQ(pdb1_K_1_To_K_N.atoms.resNames[i] == + pdnN_K_1_To_K_N.atoms.resNames[pos1], + true); + EXPECT_EQ(pdnN_K_1_To_K_N.atoms.beta[i] == pdb1_K_1_To_K_N.atoms.beta[pos2], + true); + + EXPECT_EQ(pos1 == pos2, true); + } + + PDBSetup pdb_SingleRun; + frameNum = 1; + pdb_SingleRun.Init(rsSingleRun, pdbnamesSingleRun, frameNum); + lastFrame = 11; + pdnN_K_1_To_K_N.Init(rsN, pdbnamesN, lastFrame); + lastFrame = 31; + pdb_SingleRun.Init(rsSingleRun, pdbnamesSingleRun, lastFrame); + + // Checks if the last frame the SingleRun traj match the last frame of K_N + // traj + for (uint i = 0; i < pdb1_K_1_To_K_N.atoms.count; ++i) { + EXPECT_EQ(pdnN_K_1_To_K_N.atoms.x[i] == pdb_SingleRun.atoms.x[i], true); + EXPECT_EQ(pdnN_K_1_To_K_N.atoms.y[i] == pdb_SingleRun.atoms.y[i], true); + EXPECT_EQ(pdnN_K_1_To_K_N.atoms.z[i] == pdb_SingleRun.atoms.z[i], true); + + EXPECT_EQ(pdnN_K_1_To_K_N.atoms.chainLetter[i] == + pdb_SingleRun.atoms.chainLetter[i], + true); + EXPECT_EQ(pdnN_K_1_To_K_N.atoms.box[i] == pdb_SingleRun.atoms.box[i], true); + EXPECT_EQ(pdnN_K_1_To_K_N.atoms.resNames[i] == + pdb_SingleRun.atoms.resNames[i], + true); + EXPECT_EQ(pdnN_K_1_To_K_N.atoms.beta[i] == pdb_SingleRun.atoms.beta[i], + true); + } + result = chdir("./test/input/Systems/AR_KR"); + if (result) { + std::cout << "System call failed!" << std::endl; + exit(1); + } + result = system("exec rm -r ./Base/base_*"); + if (result) { + std::cout << "System call failed!" << std::endl; + exit(1); + } + result = system("exec rm -r ./K_1/K_1_*"); + if (result) { + std::cout << "System call failed!" << std::endl; + exit(1); + } + result = system("exec rm -r ./K_N/K_N_*"); + if (result) { + std::cout << "System call failed!" << std::endl; + exit(1); + } + result = system("exec rm -r ./SingleRun/SingleRun_*"); + if (result) { + std::cout << "System call failed!" << std::endl; + exit(1); + } + result = chdir("../../../.."); + if (result) { + std::cout << "System call failed!" << std::endl; + exit(1); + } +} - PDBSetup pdb1_Wrong_Frame_K_1_To_K_N; - // This is needed to get passed Remark - // Not sure why. - frameNum = 1; - pdb1_Wrong_Frame_K_1_To_K_N.Init(rs1, pdbnames1, frameNum); - - middleFrame = 5; - pdb1_Wrong_Frame_K_1_To_K_N.Init(rs1, pdbnames1, middleFrame); - - // Checks if the last frame the K_1 traj match the first frame of K_N traj - for (uint i = 0; i < pdb1_Wrong_Frame_K_1_To_K_N.atoms.count; ++i){ - // Find mol i's chain index in restart output files - ptrdiff_t pos1 = find(pdnN_K_1_To_K_N.atoms.chainLetter.begin(), - pdnN_K_1_To_K_N.atoms.chainLetter.end(), pdb1_Wrong_Frame_K_1_To_K_N.atoms.chainLetter[i]) - - pdnN_K_1_To_K_N.atoms.chainLetter.begin(); - ptrdiff_t pos2 = find(pdb1_Wrong_Frame_K_1_To_K_N.atoms.chainLetter.begin(), - pdb1_Wrong_Frame_K_1_To_K_N.atoms.chainLetter.end(), pdnN_K_1_To_K_N.atoms.chainLetter[i]) - - pdb1_Wrong_Frame_K_1_To_K_N.atoms.chainLetter.begin(); - - EXPECT_EQ(pdb1_Wrong_Frame_K_1_To_K_N.atoms.x[i] == pdnN_K_1_To_K_N.atoms.x[pos1], false); - EXPECT_EQ(pdb1_Wrong_Frame_K_1_To_K_N.atoms.y[i] == pdnN_K_1_To_K_N.atoms.y[pos1], false); - EXPECT_EQ(pdb1_Wrong_Frame_K_1_To_K_N.atoms.z[i] == pdnN_K_1_To_K_N.atoms.z[pos1], false); - - EXPECT_EQ(pdnN_K_1_To_K_N.atoms.x[i] == pdb1_Wrong_Frame_K_1_To_K_N.atoms.x[pos2], false); - EXPECT_EQ(pdnN_K_1_To_K_N.atoms.y[i] == pdb1_Wrong_Frame_K_1_To_K_N.atoms.y[pos2], false); - EXPECT_EQ(pdnN_K_1_To_K_N.atoms.z[i] == pdb1_Wrong_Frame_K_1_To_K_N.atoms.z[pos2], false); - - EXPECT_EQ(pos1 == pos2, true); +TEST(ConsistentTrajectoryTest, Check_PEN_HEX) { + + ulong base_runsteps, Continued_runsteps; + ulong Continued_true_step; + std::string inputFileString("in.conf"); + int result = chdir("./test/input/Systems/PEN_HEX/Base/"); + if (result) { + std::cout << "System call failed!" << std::endl; + exit(1); + } else { + Simulation base(inputFileString.c_str()); + base_runsteps = base.GetRunSteps(); + base.RunSimulation(); + } + result = chdir("../Continued"); + if (result) { + std::cout << "System call failed!" << std::endl; + exit(1); + } else { + Simulation Continued(inputFileString.c_str()); + Continued_true_step = Continued.GetTrueStep(); + // Steps index from 0, hence minus 1 + EXPECT_EQ(base_runsteps == Continued_true_step, true); + Continued.RunSimulation(); + } + result = chdir("../SingleRun"); + if (result) { + std::cout << "System call failed!" << std::endl; + exit(1); + } else { + Simulation SingleRun(inputFileString.c_str()); + SingleRun.RunSimulation(); + } + result = chdir("../../../../.."); + if (result) { + std::cout << "System call failed!" << std::endl; + exit(1); + } + + config_setup::RestartSettings rsStart; + config_setup::RestartSettings rsBase; + config_setup::RestartSettings rsContinued; + config_setup::RestartSettings rsSingleRun; + + std::string pdbnamesBase[2], pdbnamesContinued[2], pdbnamesSingleRun[2]; + + pdbnamesBase[0] = "./test/input/Systems/PEN_HEX/Base/Base_BOX_0.pdb"; + pdbnamesBase[1] = "./test/input/Systems/PEN_HEX/Base/Base_BOX_1.pdb"; + + pdbnamesContinued[0] = + "./test/input/Systems/PEN_HEX/Continued/Continued_BOX_0.pdb"; + pdbnamesContinued[1] = + "./test/input/Systems/PEN_HEX/Continued/Continued_BOX_1.pdb"; + + pdbnamesSingleRun[0] = + "./test/input/Systems/PEN_HEX/SingleRun/SingleRun_BOX_0.pdb"; + pdbnamesSingleRun[1] = + "./test/input/Systems/PEN_HEX/SingleRun/SingleRun_BOX_1.pdb"; + + PDBSetup pdbBase, pdbContinued; + PDBSetup pdbBaseRestart, pdbContinuedRestart; + + rsStart.recalcTrajectory = false; + rsBase.recalcTrajectory = true; + rsContinued.recalcTrajectory = true; + rsSingleRun.recalcTrajectory = true; + + // This is needed to get passed Remark + uint frameNum = 1; + PDBSetup pdbBase_Base_To_Continued, pdbContinued_Base_To_Continued; + + // This is needed to get passed Remark + // Not sure why. + frameNum = 1; + pdbBase_Base_To_Continued.Init(rsBase, pdbnamesBase, frameNum); + pdbContinued_Base_To_Continued.Init(rsContinued, pdbnamesContinued, frameNum); + + int lastFrame = 11; + pdbBase_Base_To_Continued.Init(rsBase, pdbnamesBase, lastFrame); + + // Checks if the last frame the base traj match the first frame of K_1 traj + for (uint i = 0; i < pdbBase_Base_To_Continued.atoms.count; ++i) { + EXPECT_EQ(pdbBase_Base_To_Continued.atoms.x[i] == + pdbContinued_Base_To_Continued.atoms.x[i], + true); + EXPECT_EQ(pdbBase_Base_To_Continued.atoms.y[i] == + pdbContinued_Base_To_Continued.atoms.y[i], + true); + EXPECT_EQ(pdbBase_Base_To_Continued.atoms.z[i] == + pdbContinued_Base_To_Continued.atoms.z[i], + true); + + EXPECT_EQ(pdbBase_Base_To_Continued.atoms.chainLetter[i] == + pdbContinued_Base_To_Continued.atoms.chainLetter[i], + true); + EXPECT_EQ(pdbBase_Base_To_Continued.atoms.box[i] == + pdbContinued_Base_To_Continued.atoms.box[i], + true); + EXPECT_EQ(pdbBase_Base_To_Continued.atoms.resNames[i] == + pdbContinued_Base_To_Continued.atoms.resNames[i], + true); + EXPECT_EQ(pdbBase_Base_To_Continued.atoms.beta[i] == + pdbContinued_Base_To_Continued.atoms.beta[i], + true); + } + + PDBSetup pdb_SingleRun; + frameNum = 1; + pdb_SingleRun.Init(rsSingleRun, pdbnamesSingleRun, frameNum); + for (int frame = 0; frame < 100; ++frame) { + lastFrame = 2 + frame; + pdbContinued_Base_To_Continued.Init(rsContinued, pdbnamesContinued, + lastFrame); + lastFrame = 102 + frame; + pdb_SingleRun.Init(rsSingleRun, pdbnamesSingleRun, lastFrame); + + // Checks if the last frame the SingleRun traj match the last frame of K_N + // traj + for (uint i = 0; i < pdbContinued_Base_To_Continued.atoms.count; ++i) { + EXPECT_EQ(pdbContinued_Base_To_Continued.atoms.x[i] == + pdb_SingleRun.atoms.x[i], + true); + EXPECT_EQ(pdbContinued_Base_To_Continued.atoms.y[i] == + pdb_SingleRun.atoms.y[i], + true); + EXPECT_EQ(pdbContinued_Base_To_Continued.atoms.z[i] == + pdb_SingleRun.atoms.z[i], + true); + + EXPECT_EQ(pdbContinued_Base_To_Continued.atoms.chainLetter[i] == + pdb_SingleRun.atoms.chainLetter[i], + true); + EXPECT_EQ(pdbContinued_Base_To_Continued.atoms.box[i] == + pdb_SingleRun.atoms.box[i], + true); + EXPECT_EQ(pdbContinued_Base_To_Continued.atoms.resNames[i] == + pdb_SingleRun.atoms.resNames[i], + true); + EXPECT_EQ(pdbContinued_Base_To_Continued.atoms.beta[i] == + pdb_SingleRun.atoms.beta[i], + true); } - - chdir("./test/input/Systems/AR_KR"); - system("exec rm -r ./Base/base_*"); - system("exec rm -r ./K_1/K_1_*"); - system("exec rm -r ./K_N/K_N_*"); - chdir("../../../.."); + } + + result = chdir("./test/input/Systems/PEN_HEX"); + if (result) { + std::cout << "System call failed!" << std::endl; + exit(1); + } + result = system("exec rm -r ./Base/Base_*"); + if (result) { + std::cout << "System call failed!" << std::endl; + exit(1); + } + result = system("exec rm -r ./Continued/Continued_*"); + if (result) { + std::cout << "System call failed!" << std::endl; + exit(1); + } + result = system("exec rm -r ./SingleRun/SingleRun_*"); + if (result) { + std::cout << "System call failed!" << std::endl; + exit(1); + } + result = chdir("../../../.."); + if (result) { + std::cout << "System call failed!" << std::endl; + exit(1); + } } -TEST(ConsistentTrajectoryTest, CheckNeo_Pen) { +TEST(ConsistentTrajectoryTest, Check_Neo_Pen) { - ulong base_runsteps, K_1_runsteps, K_N_runsteps; - ulong K_1_true_step, K_N_true_step; + ulong base_runsteps, K_1_runsteps, K_N_runsteps; + ulong K_1_true_step, K_N_true_step; + std::string inputFileString("in.conf"); - chdir("./test/input/Systems/ISOPEN_NEOPEN/Base/"); - Simulation base("in.conf"); + int result = chdir("./test/input/Systems/ISOPEN_NEOPEN/Base/"); + if (result) { + std::cout << "System call failed!" << std::endl; + exit(1); + } else { + Simulation base(inputFileString.c_str()); base_runsteps = base.GetRunSteps(); base.RunSimulation(); - chdir("../K_1"); - Simulation K_1("in.conf"); + } + result = chdir("../K_1"); + if (result) { + std::cout << "System call failed!" << std::endl; + exit(1); + } else { + Simulation K_1(inputFileString.c_str()); K_1_true_step = K_1.GetTrueStep(); K_1_runsteps = K_1.GetRunSteps(); // Steps index from 0, hence minus 1 EXPECT_EQ(base_runsteps == K_1_true_step, true); K_1.RunSimulation(); - chdir("../K_N"); - Simulation K_N("in.conf"); + } + result = chdir("../K_N"); + if (result) { + std::cout << "System call failed!" << std::endl; + exit(1); + } else { + Simulation K_N(inputFileString.c_str()); K_N_true_step = K_N.GetTrueStep(); EXPECT_EQ(base_runsteps + K_1_runsteps == K_N_true_step, true); K_N.RunSimulation(); - chdir("../../../../.."); - - config_setup::RestartSettings rsStart; - config_setup::RestartSettings rsBase; - config_setup::RestartSettings rs1; - config_setup::RestartSettings rsN; - - - std::string pdbnamesSTART[2], pdbnamesBase[2], pdbnames1[2], pdbnamesN[2]; - std::string pdbnamesBaseRestart[2], pdbnames1Restart[2], pdbnamesNRestart[2]; - - pdbnamesSTART[0] = "./test/input/Systems/ISOPEN_NEOPEN/Base/START_BOX_0.pdb"; - pdbnamesSTART[1] = "./test/input/Systems/ISOPEN_NEOPEN/Base/START_BOX_1.pdb"; - - pdbnamesBase[0] = "./test/input/Systems/ISOPEN_NEOPEN/Base/base_BOX_0.pdb"; - pdbnamesBase[1] = "./test/input/Systems/ISOPEN_NEOPEN/Base/base_BOX_1.pdb"; - - pdbnames1[0] = "./test/input/Systems/ISOPEN_NEOPEN/K_1/K_1_BOX_0.pdb"; - pdbnames1[1] = "./test/input/Systems/ISOPEN_NEOPEN/K_1/K_1_BOX_1.pdb"; - - pdbnamesN[0] = "./test/input/Systems/ISOPEN_NEOPEN/K_N/K_N_BOX_0.pdb"; - pdbnamesN[1] = "./test/input/Systems/ISOPEN_NEOPEN/K_N/K_N_BOX_1.pdb"; - - pdbnamesBaseRestart[0] = "./test/input/Systems/ISOPEN_NEOPEN/Base/base_BOX_0_restart.pdb"; - pdbnamesBaseRestart[1] = "./test/input/Systems/ISOPEN_NEOPEN/Base/base_BOX_1_restart.pdb"; - - pdbnames1Restart[0] = "./test/input/Systems/ISOPEN_NEOPEN/K_1/K_1_BOX_0_restart.pdb"; - pdbnames1Restart[1] = "./test/input/Systems/ISOPEN_NEOPEN/K_1/K_1_BOX_1_restart.pdb"; - - pdbnamesNRestart[0] = "./test/input/Systems/ISOPEN_NEOPEN/K_N/K_N_BOX_0_restart.pdb"; - pdbnamesNRestart[1] = "./test/input/Systems/ISOPEN_NEOPEN/K_N/K_N_BOX_1_restart.pdb"; - - PDBSetup pdbStart, pdbBase, pdb1, pdbN; - PDBSetup pdbBaseRestart, pdb1Restart, pdbNRestart; - - rsStart.recalcTrajectory = false; - rsBase.recalcTrajectory = true; - rs1.recalcTrajectory = true; - rsN.recalcTrajectory = true; - - // This is needed to get passed Remark - uint frameNum = 1; - pdbStart.Init(rsStart, pdbnamesSTART); - pdbBase.Init(rsBase, pdbnamesBase, frameNum); - pdb1.Init(rs1, pdbnames1, frameNum); - pdbN.Init(rsN, pdbnamesN, frameNum); - - frameNum = 11; - pdbBase.Init(rsBase, pdbnamesBase, frameNum); - pdb1.Init(rs1, pdbnames1, frameNum); - pdbN.Init(rsN, pdbnamesN, frameNum); - - config_setup::RestartSettings rsBaseRestart; - config_setup::RestartSettings rs1Restart; - config_setup::RestartSettings rsNRestart; - - rsBaseRestart.recalcTrajectory = false; - rs1Restart.recalcTrajectory = false; - rsNRestart.recalcTrajectory = false; - - rsBaseRestart.restartFromCheckpoint = true; - rs1Restart.restartFromCheckpoint = true; - rsNRestart.restartFromCheckpoint = true; - - pdbBaseRestart.Init(rsBaseRestart, pdbnamesBaseRestart); - pdb1Restart.Init(rs1Restart, pdbnames1Restart); - pdbNRestart.Init(rsNRestart, pdbnamesNRestart); - - PDBSetup pdbBase_Base_To_K_1, pdb1_Base_To_K_1; - - // This is needed to get passed Remark - // Not sure why. - frameNum = 1; - pdbBase_Base_To_K_1.Init(rsBase, pdbnamesBase, frameNum); - pdb1_Base_To_K_1.Init(rs1, pdbnames1, frameNum); - - int lastFrame = 11; - pdbBase_Base_To_K_1.Init(rsBase, pdbnamesBase, lastFrame); - - // Checks if the last frame the base traj match the first frame of K_1 traj - for (uint i = 0; i < pdbBase_Base_To_K_1.atoms.count; ++i){ - EXPECT_EQ(pdbBase_Base_To_K_1.atoms.x[i] == pdb1_Base_To_K_1.atoms.x[i], true); - EXPECT_EQ(pdbBase_Base_To_K_1.atoms.y[i] == pdb1_Base_To_K_1.atoms.y[i], true); - EXPECT_EQ(pdbBase_Base_To_K_1.atoms.z[i] == pdb1_Base_To_K_1.atoms.z[i], true); + } + result = chdir("../SingleRun"); + if (result) { + std::cout << "System call failed!" << std::endl; + exit(1); + } else { + Simulation SingleRun(inputFileString.c_str()); + SingleRun.RunSimulation(); + } + result = chdir("../../../../.."); + if (result) { + std::cout << "System call failed!" << std::endl; + exit(1); + } + config_setup::RestartSettings rsStart; + config_setup::RestartSettings rsBase; + config_setup::RestartSettings rs1; + config_setup::RestartSettings rsN; + config_setup::RestartSettings rsSingleRun; + + std::string pdbnamesBase[2], pdbnames1[2], pdbnamesN[2], pdbnamesSingleRun[2]; + std::string pdbnamesBaseRestart[2], pdbnames1Restart[2], pdbnamesNRestart[2]; + + pdbnamesBase[0] = "./test/input/Systems/ISOPEN_NEOPEN/Base/base_BOX_0.pdb"; + pdbnamesBase[1] = "./test/input/Systems/ISOPEN_NEOPEN/Base/base_BOX_1.pdb"; + + pdbnames1[0] = "./test/input/Systems/ISOPEN_NEOPEN/K_1/K_1_BOX_0.pdb"; + pdbnames1[1] = "./test/input/Systems/ISOPEN_NEOPEN/K_1/K_1_BOX_1.pdb"; + + pdbnamesN[0] = "./test/input/Systems/ISOPEN_NEOPEN/K_N/K_N_BOX_0.pdb"; + pdbnamesN[1] = "./test/input/Systems/ISOPEN_NEOPEN/K_N/K_N_BOX_1.pdb"; + + pdbnamesSingleRun[0] = + "./test/input/Systems/ISOPEN_NEOPEN/SingleRun/SingleRun_BOX_0.pdb"; + pdbnamesSingleRun[1] = + "./test/input/Systems/ISOPEN_NEOPEN/SingleRun/SingleRun_BOX_1.pdb"; + + pdbnamesBaseRestart[0] = + "./test/input/Systems/ISOPEN_NEOPEN/Base/base_BOX_0_restart.pdb"; + pdbnamesBaseRestart[1] = + "./test/input/Systems/ISOPEN_NEOPEN/Base/base_BOX_1_restart.pdb"; + + pdbnames1Restart[0] = + "./test/input/Systems/ISOPEN_NEOPEN/K_1/K_1_BOX_0_restart.pdb"; + pdbnames1Restart[1] = + "./test/input/Systems/ISOPEN_NEOPEN/K_1/K_1_BOX_1_restart.pdb"; + + pdbnamesNRestart[0] = + "./test/input/Systems/ISOPEN_NEOPEN/K_N/K_N_BOX_0_restart.pdb"; + pdbnamesNRestart[1] = + "./test/input/Systems/ISOPEN_NEOPEN/K_N/K_N_BOX_1_restart.pdb"; + + PDBSetup pdbBase, pdb1, pdbN; + PDBSetup pdbBaseRestart, pdb1Restart, pdbNRestart; + + rsStart.recalcTrajectory = false; + rsBase.recalcTrajectory = true; + rs1.recalcTrajectory = true; + rsN.recalcTrajectory = true; + rsSingleRun.recalcTrajectory = true; + + // This is needed to get passed Remark + uint frameNum = 1; + pdbBase.Init(rsBase, pdbnamesBase, frameNum); + pdb1.Init(rs1, pdbnames1, frameNum); + pdbN.Init(rsN, pdbnamesN, frameNum); + + frameNum = 11; + pdbBase.Init(rsBase, pdbnamesBase, frameNum); + pdb1.Init(rs1, pdbnames1, frameNum); + pdbN.Init(rsN, pdbnamesN, frameNum); + + config_setup::RestartSettings rsBaseRestart; + config_setup::RestartSettings rs1Restart; + config_setup::RestartSettings rsNRestart; + + rsBaseRestart.recalcTrajectory = false; + rs1Restart.recalcTrajectory = false; + rsNRestart.recalcTrajectory = false; + + rsBaseRestart.restartFromCheckpoint = true; + rs1Restart.restartFromCheckpoint = true; + rsNRestart.restartFromCheckpoint = true; + + pdbBaseRestart.Init(rsBaseRestart, pdbnamesBaseRestart); + pdb1Restart.Init(rs1Restart, pdbnames1Restart); + pdbNRestart.Init(rsNRestart, pdbnamesNRestart); + + PDBSetup pdbBase_Base_To_K_1, pdb1_Base_To_K_1; + + // This is needed to get passed Remark + // Not sure why. + frameNum = 1; + pdbBase_Base_To_K_1.Init(rsBase, pdbnamesBase, frameNum); + pdb1_Base_To_K_1.Init(rs1, pdbnames1, frameNum); + + int lastFrame = 11; + pdbBase_Base_To_K_1.Init(rsBase, pdbnamesBase, lastFrame); + + // Checks if the last frame the base traj match the first frame of K_1 traj + for (uint i = 0; i < pdbBase_Base_To_K_1.atoms.count; ++i) { + EXPECT_EQ(pdbBase_Base_To_K_1.atoms.x[i] == pdb1_Base_To_K_1.atoms.x[i], + true); + EXPECT_EQ(pdbBase_Base_To_K_1.atoms.y[i] == pdb1_Base_To_K_1.atoms.y[i], + true); + EXPECT_EQ(pdbBase_Base_To_K_1.atoms.z[i] == pdb1_Base_To_K_1.atoms.z[i], + true); + + EXPECT_EQ(pdbBase_Base_To_K_1.atoms.chainLetter[i] == + pdb1_Base_To_K_1.atoms.chainLetter[i], + true); + EXPECT_EQ(pdbBase_Base_To_K_1.atoms.box[i] == pdb1_Base_To_K_1.atoms.box[i], + true); + EXPECT_EQ(pdbBase_Base_To_K_1.atoms.resNames[i] == + pdb1_Base_To_K_1.atoms.resNames[i], + true); + EXPECT_EQ(pdbBase_Base_To_K_1.atoms.beta[i] == + pdb1_Base_To_K_1.atoms.beta[i], + true); + } + + PDBSetup pdb1_K_1_To_K_N, pdnN_K_1_To_K_N; + + // This is needed to get passed Remark + // Not sure why. + frameNum = 1; + pdb1_K_1_To_K_N.Init(rs1, pdbnames1, frameNum); + pdnN_K_1_To_K_N.Init(rsN, pdbnamesN, frameNum); + + lastFrame = 11; + pdb1_K_1_To_K_N.Init(rs1, pdbnames1, lastFrame); + + // Checks if the last frame the K_1 traj match the first frame of K_N traj + for (uint i = 0; i < pdb1_K_1_To_K_N.atoms.count; ++i) { + EXPECT_EQ(pdb1_K_1_To_K_N.atoms.x[i] == pdnN_K_1_To_K_N.atoms.x[i], true); + EXPECT_EQ(pdb1_K_1_To_K_N.atoms.y[i] == pdnN_K_1_To_K_N.atoms.y[i], true); + EXPECT_EQ(pdb1_K_1_To_K_N.atoms.z[i] == pdnN_K_1_To_K_N.atoms.z[i], true); + + EXPECT_EQ(pdb1_K_1_To_K_N.atoms.chainLetter[i] == + pdnN_K_1_To_K_N.atoms.chainLetter[i], + true); + EXPECT_EQ(pdb1_K_1_To_K_N.atoms.box[i] == pdnN_K_1_To_K_N.atoms.box[i], + true); + EXPECT_EQ(pdb1_K_1_To_K_N.atoms.resNames[i] == + pdnN_K_1_To_K_N.atoms.resNames[i], + true); + EXPECT_EQ(pdb1_K_1_To_K_N.atoms.beta[i] == pdnN_K_1_To_K_N.atoms.beta[i], + true); + } + + PDBSetup pdb_SingleRun; + frameNum = 1; + pdb_SingleRun.Init(rsSingleRun, pdbnamesSingleRun, frameNum); + lastFrame = 11; + pdnN_K_1_To_K_N.Init(rsN, pdbnamesN, lastFrame); + lastFrame = 31; + pdb_SingleRun.Init(rsSingleRun, pdbnamesSingleRun, lastFrame); + + // Checks if the last frame the SingleRun traj match the last frame of K_N + // traj + for (uint i = 0; i < pdb1_K_1_To_K_N.atoms.count; ++i) { + EXPECT_EQ(pdnN_K_1_To_K_N.atoms.x[i] == pdb_SingleRun.atoms.x[i], true); + EXPECT_EQ(pdnN_K_1_To_K_N.atoms.y[i] == pdb_SingleRun.atoms.y[i], true); + EXPECT_EQ(pdnN_K_1_To_K_N.atoms.z[i] == pdb_SingleRun.atoms.z[i], true); + + EXPECT_EQ(pdnN_K_1_To_K_N.atoms.chainLetter[i] == + pdb_SingleRun.atoms.chainLetter[i], + true); + EXPECT_EQ(pdnN_K_1_To_K_N.atoms.box[i] == pdb_SingleRun.atoms.box[i], true); + EXPECT_EQ(pdnN_K_1_To_K_N.atoms.resNames[i] == + pdb_SingleRun.atoms.resNames[i], + true); + EXPECT_EQ(pdnN_K_1_To_K_N.atoms.beta[i] == pdb_SingleRun.atoms.beta[i], + true); + } + result = chdir("./test/input/Systems/ISOPEN_NEOPEN"); + if (result) { + std::cout << "System call failed!" << std::endl; + exit(1); + } + result = system("exec rm -r ./Base/base_*"); + if (result) { + std::cout << "System call failed!" << std::endl; + exit(1); + } + result = system("exec rm -r ./K_1/K_1_*"); + if (result) { + std::cout << "System call failed!" << std::endl; + exit(1); + } + result = system("exec rm -r ./K_N/K_N_*"); + if (result) { + std::cout << "System call failed!" << std::endl; + exit(1); + } + result = system("exec rm -r ./SingleRun/SingleRun_*"); + if (result) { + std::cout << "System call failed!" << std::endl; + exit(1); + } + result = chdir("../../../.."); +} - EXPECT_EQ(pdbBase_Base_To_K_1.atoms.chainLetter[i] == pdb1_Base_To_K_1.atoms.chainLetter[i], true); - EXPECT_EQ(pdbBase_Base_To_K_1.atoms.box[i] == pdb1_Base_To_K_1.atoms.box[i], true); - EXPECT_EQ(pdbBase_Base_To_K_1.atoms.resNames[i] == pdb1_Base_To_K_1.atoms.resNames[i], true); - EXPECT_EQ(pdbBase_Base_To_K_1.atoms.beta[i] == pdb1_Base_To_K_1.atoms.beta[i], true); +TEST(ConsistentTrajectoryTest, Check_BPTI_TIP3) { + + ulong base_runsteps, Continued_runsteps; + ulong Continued_true_step; + std::string inputFileString("in.conf"); + int result = chdir("./test/input/Systems/BPTI_TIP3/Base/"); + if (result) { + std::cout << "System call failed!" << std::endl; + exit(1); + } else { + Simulation base(inputFileString.c_str()); + base_runsteps = base.GetRunSteps(); + base.RunSimulation(); + } + result = chdir("../Continued"); + if (result) { + std::cout << "System call failed!" << std::endl; + exit(1); + } else { + Simulation Continued(inputFileString.c_str()); + Continued_true_step = Continued.GetTrueStep(); + // Steps index from 0, hence minus 1 + EXPECT_EQ(base_runsteps == Continued_true_step, true); + Continued.RunSimulation(); + } + result = chdir("../SingleRun"); + if (result) { + std::cout << "System call failed!" << std::endl; + exit(1); + } else { + Simulation SingleRun(inputFileString.c_str()); + SingleRun.RunSimulation(); + } + result = chdir("../../../../.."); + if (result) { + std::cout << "System call failed!" << std::endl; + exit(1); + } + + config_setup::RestartSettings rsStart; + config_setup::RestartSettings rsBase; + config_setup::RestartSettings rsContinued; + config_setup::RestartSettings rsSingleRun; + + std::string pdbnamesBase[2], pdbnamesContinued[2], pdbnamesSingleRun[2]; + + pdbnamesBase[0] = "./test/input/Systems/BPTI_TIP3/Base/Base_BOX_0.pdb"; + pdbnamesBase[1] = "./test/input/Systems/BPTI_TIP3/Base/Base_BOX_1.pdb"; + + pdbnamesContinued[0] = + "./test/input/Systems/BPTI_TIP3/Continued/Continued_BOX_0.pdb"; + pdbnamesContinued[1] = + "./test/input/Systems/BPTI_TIP3/Continued/Continued_BOX_1.pdb"; + + pdbnamesSingleRun[0] = + "./test/input/Systems/BPTI_TIP3/SingleRun/SingleRun_BOX_0.pdb"; + pdbnamesSingleRun[1] = + "./test/input/Systems/BPTI_TIP3/SingleRun/SingleRun_BOX_1.pdb"; + + PDBSetup pdbBase, pdbContinued; + PDBSetup pdbBaseRestart, pdbContinuedRestart; + + rsStart.recalcTrajectory = false; + rsBase.recalcTrajectory = true; + rsContinued.recalcTrajectory = true; + rsSingleRun.recalcTrajectory = true; + + // This is needed to get passed Remark + uint frameNum = 1; + PDBSetup pdbBase_Base_To_Continued, pdbContinued_Base_To_Continued; + + // This is needed to get passed Remark + // Not sure why. + frameNum = 1; + pdbBase_Base_To_Continued.Init(rsBase, pdbnamesBase, frameNum); + pdbContinued_Base_To_Continued.Init(rsContinued, pdbnamesContinued, frameNum); + + int lastFrame = 11; + pdbBase_Base_To_Continued.Init(rsBase, pdbnamesBase, lastFrame); + + // Checks if the last frame the base traj match the first frame of K_1 traj + for (uint i = 0; i < pdbBase_Base_To_Continued.atoms.count; ++i) { + EXPECT_EQ(pdbBase_Base_To_Continued.atoms.x[i] == + pdbContinued_Base_To_Continued.atoms.x[i], + true); + EXPECT_EQ(pdbBase_Base_To_Continued.atoms.y[i] == + pdbContinued_Base_To_Continued.atoms.y[i], + true); + EXPECT_EQ(pdbBase_Base_To_Continued.atoms.z[i] == + pdbContinued_Base_To_Continued.atoms.z[i], + true); + + EXPECT_EQ(pdbBase_Base_To_Continued.atoms.chainLetter[i] == + pdbContinued_Base_To_Continued.atoms.chainLetter[i], + true); + EXPECT_EQ(pdbBase_Base_To_Continued.atoms.box[i] == + pdbContinued_Base_To_Continued.atoms.box[i], + true); + EXPECT_EQ(pdbBase_Base_To_Continued.atoms.resNames[i] == + pdbContinued_Base_To_Continued.atoms.resNames[i], + true); + EXPECT_EQ(pdbBase_Base_To_Continued.atoms.beta[i] == + pdbContinued_Base_To_Continued.atoms.beta[i], + true); + } + + PDBSetup pdb_SingleRun; + frameNum = 1; + pdb_SingleRun.Init(rsSingleRun, pdbnamesSingleRun, frameNum); + for (int frame = 0; frame < 10; ++frame) { + lastFrame = 2 + frame; + pdbContinued_Base_To_Continued.Init(rsContinued, pdbnamesContinued, + lastFrame); + lastFrame = 12 + frame; + pdb_SingleRun.Init(rsSingleRun, pdbnamesSingleRun, lastFrame); + + // Checks if the last frame the SingleRun traj match the last frame of K_N + // traj + for (uint i = 0; i < pdbContinued_Base_To_Continued.atoms.count; ++i) { + EXPECT_EQ(pdbContinued_Base_To_Continued.atoms.x[i] == + pdb_SingleRun.atoms.x[i], + true); + EXPECT_EQ(pdbContinued_Base_To_Continued.atoms.y[i] == + pdb_SingleRun.atoms.y[i], + true); + EXPECT_EQ(pdbContinued_Base_To_Continued.atoms.z[i] == + pdb_SingleRun.atoms.z[i], + true); + + EXPECT_EQ(pdbContinued_Base_To_Continued.atoms.chainLetter[i] == + pdb_SingleRun.atoms.chainLetter[i], + true); + EXPECT_EQ(pdbContinued_Base_To_Continued.atoms.box[i] == + pdb_SingleRun.atoms.box[i], + true); + EXPECT_EQ(pdbContinued_Base_To_Continued.atoms.resNames[i] == + pdb_SingleRun.atoms.resNames[i], + true); + EXPECT_EQ(pdbContinued_Base_To_Continued.atoms.beta[i] == + pdb_SingleRun.atoms.beta[i], + true); } + } + + result = chdir("./test/input/Systems/BPTI_TIP3"); + if (result) { + std::cout << "System call failed!" << std::endl; + exit(1); + } + result = system("exec rm -r ./Base/Base_*"); + if (result) { + std::cout << "System call failed!" << std::endl; + exit(1); + } + result = system("exec rm -r ./Continued/Continued_*"); + if (result) { + std::cout << "System call failed!" << std::endl; + exit(1); + } + result = system("exec rm -r ./SingleRun/SingleRun_*"); + if (result) { + std::cout << "System call failed!" << std::endl; + exit(1); + } + result = chdir("../../../.."); + if (result) { + std::cout << "System call failed!" << std::endl; + exit(1); + } +} - PDBSetup pdb1_K_1_To_K_N, pdnN_K_1_To_K_N; - - // This is needed to get passed Remark - // Not sure why. - frameNum = 1; - pdb1_K_1_To_K_N.Init(rs1, pdbnames1, frameNum); - pdnN_K_1_To_K_N.Init(rsN, pdbnamesN, frameNum); - - lastFrame = 11; - pdb1_K_1_To_K_N.Init(rs1, pdbnames1, lastFrame); - - // Checks if the last frame the K_1 traj match the first frame of K_N traj - for (uint i = 0; i < pdb1_K_1_To_K_N.atoms.count; ++i){ - EXPECT_EQ(pdb1_K_1_To_K_N.atoms.x[i] == pdnN_K_1_To_K_N.atoms.x[i], true); - EXPECT_EQ(pdb1_K_1_To_K_N.atoms.y[i] == pdnN_K_1_To_K_N.atoms.y[i], true); - EXPECT_EQ(pdb1_K_1_To_K_N.atoms.z[i] == pdnN_K_1_To_K_N.atoms.z[i], true); +TEST(ConsistentTrajectoryTest, Check_K_CHANNEL_TIP3) { + + ulong base_runsteps, Continued_runsteps; + ulong Continued_true_step; + std::string inputFileString("in.conf"); + int result = chdir("./test/input/Systems/K_CHANNEL_TIP3/Base/"); + if (result) { + std::cout << "System call failed!" << std::endl; + exit(1); + } else { + Simulation base(inputFileString.c_str()); + base_runsteps = base.GetRunSteps(); + base.RunSimulation(); + } + result = chdir("../Continued"); + if (result) { + std::cout << "System call failed!" << std::endl; + exit(1); + } else { + Simulation Continued(inputFileString.c_str()); + Continued_true_step = Continued.GetTrueStep(); + // Steps index from 0, hence minus 1 + EXPECT_EQ(base_runsteps == Continued_true_step, true); + Continued.RunSimulation(); + } + result = chdir("../SingleRun"); + if (result) { + std::cout << "System call failed!" << std::endl; + exit(1); + } else { + Simulation SingleRun(inputFileString.c_str()); + SingleRun.RunSimulation(); + } + result = chdir("../../../../.."); + if (result) { + std::cout << "System call failed!" << std::endl; + exit(1); + } + + config_setup::RestartSettings rsStart; + config_setup::RestartSettings rsBase; + config_setup::RestartSettings rsContinued; + config_setup::RestartSettings rsSingleRun; + + std::string pdbnamesBase[2], pdbnamesContinued[2], pdbnamesSingleRun[2]; + + pdbnamesBase[0] = "./test/input/Systems/K_CHANNEL_TIP3/Base/Base_BOX_0.pdb"; + pdbnamesBase[1] = "./test/input/Systems/K_CHANNEL_TIP3/Base/Base_BOX_1.pdb"; + + pdbnamesContinued[0] = + "./test/input/Systems/K_CHANNEL_TIP3/Continued/Continued_BOX_0.pdb"; + pdbnamesContinued[1] = + "./test/input/Systems/K_CHANNEL_TIP3/Continued/Continued_BOX_1.pdb"; + + pdbnamesSingleRun[0] = + "./test/input/Systems/K_CHANNEL_TIP3/SingleRun/SingleRun_BOX_0.pdb"; + pdbnamesSingleRun[1] = + "./test/input/Systems/K_CHANNEL_TIP3/SingleRun/SingleRun_BOX_1.pdb"; + + PDBSetup pdbBase, pdbContinued; + PDBSetup pdbBaseRestart, pdbContinuedRestart; + + rsStart.recalcTrajectory = false; + rsBase.recalcTrajectory = true; + rsContinued.recalcTrajectory = true; + rsSingleRun.recalcTrajectory = true; + + // This is needed to get passed Remark + uint frameNum = 1; + PDBSetup pdbBase_Base_To_Continued, pdbContinued_Base_To_Continued; + + // This is needed to get passed Remark + // Not sure why. + frameNum = 1; + pdbBase_Base_To_Continued.Init(rsBase, pdbnamesBase, frameNum); + pdbContinued_Base_To_Continued.Init(rsContinued, pdbnamesContinued, frameNum); + + int lastFrame = 11; + pdbBase_Base_To_Continued.Init(rsBase, pdbnamesBase, lastFrame); + + // Checks if the last frame the base traj match the first frame of K_1 traj + for (uint i = 0; i < pdbBase_Base_To_Continued.atoms.count; ++i) { + EXPECT_EQ(pdbBase_Base_To_Continued.atoms.x[i] == + pdbContinued_Base_To_Continued.atoms.x[i], + true); + EXPECT_EQ(pdbBase_Base_To_Continued.atoms.y[i] == + pdbContinued_Base_To_Continued.atoms.y[i], + true); + EXPECT_EQ(pdbBase_Base_To_Continued.atoms.z[i] == + pdbContinued_Base_To_Continued.atoms.z[i], + true); + + EXPECT_EQ(pdbBase_Base_To_Continued.atoms.chainLetter[i] == + pdbContinued_Base_To_Continued.atoms.chainLetter[i], + true); + EXPECT_EQ(pdbBase_Base_To_Continued.atoms.box[i] == + pdbContinued_Base_To_Continued.atoms.box[i], + true); + EXPECT_EQ(pdbBase_Base_To_Continued.atoms.resNames[i] == + pdbContinued_Base_To_Continued.atoms.resNames[i], + true); + EXPECT_EQ(pdbBase_Base_To_Continued.atoms.beta[i] == + pdbContinued_Base_To_Continued.atoms.beta[i], + true); + } + + PDBSetup pdb_SingleRun; + frameNum = 1; + pdb_SingleRun.Init(rsSingleRun, pdbnamesSingleRun, frameNum); + for (int frame = 0; frame < 10; ++frame) { + lastFrame = 2 + frame; + pdbContinued_Base_To_Continued.Init(rsContinued, pdbnamesContinued, + lastFrame); + lastFrame = 12 + frame; + pdb_SingleRun.Init(rsSingleRun, pdbnamesSingleRun, lastFrame); + + // Checks if the last frame the SingleRun traj match the last frame of K_N + // traj + for (uint i = 0; i < pdbContinued_Base_To_Continued.atoms.count; ++i) { + EXPECT_EQ(pdbContinued_Base_To_Continued.atoms.x[i] == + pdb_SingleRun.atoms.x[i], + true); + EXPECT_EQ(pdbContinued_Base_To_Continued.atoms.y[i] == + pdb_SingleRun.atoms.y[i], + true); + EXPECT_EQ(pdbContinued_Base_To_Continued.atoms.z[i] == + pdb_SingleRun.atoms.z[i], + true); + + EXPECT_EQ(pdbContinued_Base_To_Continued.atoms.chainLetter[i] == + pdb_SingleRun.atoms.chainLetter[i], + true); + EXPECT_EQ(pdbContinued_Base_To_Continued.atoms.box[i] == + pdb_SingleRun.atoms.box[i], + true); + EXPECT_EQ(pdbContinued_Base_To_Continued.atoms.resNames[i] == + pdb_SingleRun.atoms.resNames[i], + true); + EXPECT_EQ(pdbContinued_Base_To_Continued.atoms.beta[i] == + pdb_SingleRun.atoms.beta[i], + true); + } + } + + result = chdir("./test/input/Systems/K_CHANNEL_TIP3"); + if (result) { + std::cout << "System call failed!" << std::endl; + exit(1); + } + result = system("exec rm -r ./Base/Base_*"); + if (result) { + std::cout << "System call failed!" << std::endl; + exit(1); + } + result = system("exec rm -r ./Continued/Continued_*"); + if (result) { + std::cout << "System call failed!" << std::endl; + exit(1); + } + result = system("exec rm -r ./SingleRun/SingleRun_*"); + if (result) { + std::cout << "System call failed!" << std::endl; + exit(1); + } + result = chdir("../../../.."); + if (result) { + std::cout << "System call failed!" << std::endl; + exit(1); + } +} - EXPECT_EQ(pdb1_K_1_To_K_N.atoms.chainLetter[i] == pdnN_K_1_To_K_N.atoms.chainLetter[i], true); - EXPECT_EQ(pdb1_K_1_To_K_N.atoms.box[i] == pdnN_K_1_To_K_N.atoms.box[i], true); - EXPECT_EQ(pdb1_K_1_To_K_N.atoms.resNames[i] == pdnN_K_1_To_K_N.atoms.resNames[i], true); - EXPECT_EQ(pdb1_K_1_To_K_N.atoms.beta[i] == pdnN_K_1_To_K_N.atoms.beta[i], true); +TEST(ConsistentTrajectoryTest, Check_FORCE_SWAP_BPTI_TIP3) { + + ulong base_runsteps, Continued_runsteps; + ulong Continued_true_step; + std::string fs("forceSwap.conf"); + std::string inputFileString("in.conf"); + int result = chdir("./test/input/Systems/BPTI_TIP3/Base/"); + if (result) { + std::cout << "System call failed!" << std::endl; + exit(1); + } else { + Simulation base(fs.c_str()); + base_runsteps = base.GetRunSteps(); + base.RunSimulation(); + } + result = chdir("../Continued"); + if (result) { + std::cout << "System call failed!" << std::endl; + exit(1); + } else { + Simulation Continued(fs.c_str()); + Continued_true_step = Continued.GetTrueStep(); + // Steps index from 0, hence minus 1 + EXPECT_EQ(base_runsteps == Continued_true_step, true); + Continued.RunSimulation(); + } + result = chdir("../SingleRun"); + if (result) { + std::cout << "System call failed!" << std::endl; + exit(1); + } else { + Simulation SingleRun(fs.c_str()); + SingleRun.RunSimulation(); + } + result = chdir("../../../../.."); + if (result) { + std::cout << "System call failed!" << std::endl; + exit(1); + } + + config_setup::RestartSettings rsStart; + config_setup::RestartSettings rsBase; + config_setup::RestartSettings rsContinued; + config_setup::RestartSettings rsSingleRun; + + std::string pdbnamesBase[2], pdbnamesContinued[2], pdbnamesSingleRun[2]; + + pdbnamesBase[0] = "./test/input/Systems/BPTI_TIP3/Base/Base_BOX_0.pdb"; + pdbnamesBase[1] = "./test/input/Systems/BPTI_TIP3/Base/Base_BOX_1.pdb"; + + pdbnamesContinued[0] = + "./test/input/Systems/BPTI_TIP3/Continued/Continued_BOX_0.pdb"; + pdbnamesContinued[1] = + "./test/input/Systems/BPTI_TIP3/Continued/Continued_BOX_1.pdb"; + + pdbnamesSingleRun[0] = + "./test/input/Systems/BPTI_TIP3/SingleRun/SingleRun_BOX_0.pdb"; + pdbnamesSingleRun[1] = + "./test/input/Systems/BPTI_TIP3/SingleRun/SingleRun_BOX_1.pdb"; + + PDBSetup pdbBase, pdbContinued; + PDBSetup pdbBaseRestart, pdbContinuedRestart; + + rsStart.recalcTrajectory = false; + rsBase.recalcTrajectory = true; + rsContinued.recalcTrajectory = true; + rsSingleRun.recalcTrajectory = true; + + // This is needed to get passed Remark + uint frameNum = 1; + PDBSetup pdbBase_Base_To_Continued, pdbContinued_Base_To_Continued; + + // This is needed to get passed Remark + // Not sure why. + frameNum = 1; + pdbBase_Base_To_Continued.Init(rsBase, pdbnamesBase, frameNum); + pdbContinued_Base_To_Continued.Init(rsContinued, pdbnamesContinued, frameNum); + + int lastFrame = 11; + pdbBase_Base_To_Continued.Init(rsBase, pdbnamesBase, lastFrame); + + // Checks if the last frame the base traj match the first frame of K_1 traj + for (uint i = 0; i < pdbBase_Base_To_Continued.atoms.count; ++i) { + EXPECT_EQ(pdbBase_Base_To_Continued.atoms.x[i] == + pdbContinued_Base_To_Continued.atoms.x[i], + true); + EXPECT_EQ(pdbBase_Base_To_Continued.atoms.y[i] == + pdbContinued_Base_To_Continued.atoms.y[i], + true); + EXPECT_EQ(pdbBase_Base_To_Continued.atoms.z[i] == + pdbContinued_Base_To_Continued.atoms.z[i], + true); + + EXPECT_EQ(pdbBase_Base_To_Continued.atoms.chainLetter[i] == + pdbContinued_Base_To_Continued.atoms.chainLetter[i], + true); + EXPECT_EQ(pdbBase_Base_To_Continued.atoms.box[i] == + pdbContinued_Base_To_Continued.atoms.box[i], + true); + EXPECT_EQ(pdbBase_Base_To_Continued.atoms.resNames[i] == + pdbContinued_Base_To_Continued.atoms.resNames[i], + true); + EXPECT_EQ(pdbBase_Base_To_Continued.atoms.beta[i] == + pdbContinued_Base_To_Continued.atoms.beta[i], + true); + } + + PDBSetup pdb_SingleRun; + frameNum = 1; + pdb_SingleRun.Init(rsSingleRun, pdbnamesSingleRun, frameNum); + for (int frame = 0; frame < 10; ++frame) { + lastFrame = 2 + frame; + pdbContinued_Base_To_Continued.Init(rsContinued, pdbnamesContinued, + lastFrame); + lastFrame = 12 + frame; + pdb_SingleRun.Init(rsSingleRun, pdbnamesSingleRun, lastFrame); + + // Checks if the last frame the SingleRun traj match the last frame of K_N + // traj + for (uint i = 0; i < pdbContinued_Base_To_Continued.atoms.count; ++i) { + EXPECT_EQ(pdbContinued_Base_To_Continued.atoms.x[i] == + pdb_SingleRun.atoms.x[i], + true); + EXPECT_EQ(pdbContinued_Base_To_Continued.atoms.y[i] == + pdb_SingleRun.atoms.y[i], + true); + EXPECT_EQ(pdbContinued_Base_To_Continued.atoms.z[i] == + pdb_SingleRun.atoms.z[i], + true); + + EXPECT_EQ(pdbContinued_Base_To_Continued.atoms.chainLetter[i] == + pdb_SingleRun.atoms.chainLetter[i], + true); + EXPECT_EQ(pdbContinued_Base_To_Continued.atoms.box[i] == + pdb_SingleRun.atoms.box[i], + true); + EXPECT_EQ(pdbContinued_Base_To_Continued.atoms.resNames[i] == + pdb_SingleRun.atoms.resNames[i], + true); + EXPECT_EQ(pdbContinued_Base_To_Continued.atoms.beta[i] == + pdb_SingleRun.atoms.beta[i], + true); } + } + + result = chdir("./test/input/Systems/BPTI_TIP3"); + if (result) { + std::cout << "System call failed!" << std::endl; + exit(1); + } + result = system("exec rm -r ./Base/Base_*"); + if (result) { + std::cout << "System call failed!" << std::endl; + exit(1); + } + result = system("exec rm -r ./Continued/Continued_*"); + if (result) { + std::cout << "System call failed!" << std::endl; + exit(1); + } + result = system("exec rm -r ./SingleRun/SingleRun_*"); + if (result) { + std::cout << "System call failed!" << std::endl; + exit(1); + } + result = chdir("../../../.."); + if (result) { + std::cout << "System call failed!" << std::endl; + exit(1); + } +} - chdir("./test/input/Systems/ISOPEN_NEOPEN"); - system("exec rm -r ./Base/base_*"); - system("exec rm -r ./K_1/K_1_*"); - system("exec rm -r ./K_N/K_N_*"); - chdir("../../../.."); -} \ No newline at end of file +TEST(ConsistentTrajectoryTest, Check_FORCE_SWAP_K_CHANNEL_TIP3) { + + ulong base_runsteps, Continued_runsteps; + ulong Continued_true_step; + std::string fs("forceSwap.conf"); + std::string inputFileString("in.conf"); + int result = chdir("./test/input/Systems/K_CHANNEL_TIP3/Base/"); + if (result) { + std::cout << "System call failed!" << std::endl; + exit(1); + } else { + Simulation base(fs.c_str()); + base_runsteps = base.GetRunSteps(); + base.RunSimulation(); + } + result = chdir("../Continued"); + if (result) { + std::cout << "System call failed!" << std::endl; + exit(1); + } else { + Simulation Continued(fs.c_str()); + Continued_true_step = Continued.GetTrueStep(); + // Steps index from 0, hence minus 1 + EXPECT_EQ(base_runsteps == Continued_true_step, true); + Continued.RunSimulation(); + } + result = chdir("../SingleRun"); + if (result) { + std::cout << "System call failed!" << std::endl; + exit(1); + } else { + Simulation SingleRun(fs.c_str()); + SingleRun.RunSimulation(); + } + result = chdir("../../../../.."); + if (result) { + std::cout << "System call failed!" << std::endl; + exit(1); + } + + config_setup::RestartSettings rsStart; + config_setup::RestartSettings rsBase; + config_setup::RestartSettings rsContinued; + config_setup::RestartSettings rsSingleRun; + + std::string pdbnamesBase[2], pdbnamesContinued[2], pdbnamesSingleRun[2]; + + pdbnamesBase[0] = "./test/input/Systems/K_CHANNEL_TIP3/Base/Base_BOX_0.pdb"; + pdbnamesBase[1] = "./test/input/Systems/K_CHANNEL_TIP3/Base/Base_BOX_1.pdb"; + + pdbnamesContinued[0] = + "./test/input/Systems/K_CHANNEL_TIP3/Continued/Continued_BOX_0.pdb"; + pdbnamesContinued[1] = + "./test/input/Systems/K_CHANNEL_TIP3/Continued/Continued_BOX_1.pdb"; + + pdbnamesSingleRun[0] = + "./test/input/Systems/K_CHANNEL_TIP3/SingleRun/SingleRun_BOX_0.pdb"; + pdbnamesSingleRun[1] = + "./test/input/Systems/K_CHANNEL_TIP3/SingleRun/SingleRun_BOX_1.pdb"; + + PDBSetup pdbBase, pdbContinued; + PDBSetup pdbBaseRestart, pdbContinuedRestart; + + rsStart.recalcTrajectory = false; + rsBase.recalcTrajectory = true; + rsContinued.recalcTrajectory = true; + rsSingleRun.recalcTrajectory = true; + + // This is needed to get passed Remark + uint frameNum = 1; + PDBSetup pdbBase_Base_To_Continued, pdbContinued_Base_To_Continued; + + // This is needed to get passed Remark + // Not sure why. + frameNum = 1; + pdbBase_Base_To_Continued.Init(rsBase, pdbnamesBase, frameNum); + pdbContinued_Base_To_Continued.Init(rsContinued, pdbnamesContinued, frameNum); + + int lastFrame = 11; + pdbBase_Base_To_Continued.Init(rsBase, pdbnamesBase, lastFrame); + + // Checks if the last frame the base traj match the first frame of K_1 traj + for (uint i = 0; i < pdbBase_Base_To_Continued.atoms.count; ++i) { + EXPECT_EQ(pdbBase_Base_To_Continued.atoms.x[i] == + pdbContinued_Base_To_Continued.atoms.x[i], + true); + EXPECT_EQ(pdbBase_Base_To_Continued.atoms.y[i] == + pdbContinued_Base_To_Continued.atoms.y[i], + true); + EXPECT_EQ(pdbBase_Base_To_Continued.atoms.z[i] == + pdbContinued_Base_To_Continued.atoms.z[i], + true); + + EXPECT_EQ(pdbBase_Base_To_Continued.atoms.chainLetter[i] == + pdbContinued_Base_To_Continued.atoms.chainLetter[i], + true); + EXPECT_EQ(pdbBase_Base_To_Continued.atoms.box[i] == + pdbContinued_Base_To_Continued.atoms.box[i], + true); + EXPECT_EQ(pdbBase_Base_To_Continued.atoms.resNames[i] == + pdbContinued_Base_To_Continued.atoms.resNames[i], + true); + EXPECT_EQ(pdbBase_Base_To_Continued.atoms.beta[i] == + pdbContinued_Base_To_Continued.atoms.beta[i], + true); + } + + PDBSetup pdb_SingleRun; + frameNum = 1; + pdb_SingleRun.Init(rsSingleRun, pdbnamesSingleRun, frameNum); + for (int frame = 0; frame < 10; ++frame) { + lastFrame = 2 + frame; + pdbContinued_Base_To_Continued.Init(rsContinued, pdbnamesContinued, + lastFrame); + lastFrame = 12 + frame; + pdb_SingleRun.Init(rsSingleRun, pdbnamesSingleRun, lastFrame); + + // Checks if the last frame the SingleRun traj match the last frame of K_N + // traj + for (uint i = 0; i < pdbContinued_Base_To_Continued.atoms.count; ++i) { + EXPECT_EQ(pdbContinued_Base_To_Continued.atoms.x[i] == + pdb_SingleRun.atoms.x[i], + true); + EXPECT_EQ(pdbContinued_Base_To_Continued.atoms.y[i] == + pdb_SingleRun.atoms.y[i], + true); + EXPECT_EQ(pdbContinued_Base_To_Continued.atoms.z[i] == + pdb_SingleRun.atoms.z[i], + true); + + EXPECT_EQ(pdbContinued_Base_To_Continued.atoms.chainLetter[i] == + pdb_SingleRun.atoms.chainLetter[i], + true); + EXPECT_EQ(pdbContinued_Base_To_Continued.atoms.box[i] == + pdb_SingleRun.atoms.box[i], + true); + EXPECT_EQ(pdbContinued_Base_To_Continued.atoms.resNames[i] == + pdb_SingleRun.atoms.resNames[i], + true); + EXPECT_EQ(pdbContinued_Base_To_Continued.atoms.beta[i] == + pdb_SingleRun.atoms.beta[i], + true); + } + } + + result = chdir("./test/input/Systems/K_CHANNEL_TIP3"); + if (result) { + std::cout << "System call failed!" << std::endl; + exit(1); + } + result = system("exec rm -r ./Base/Base_*"); + if (result) { + std::cout << "System call failed!" << std::endl; + exit(1); + } + result = system("exec rm -r ./Continued/Continued_*"); + if (result) { + std::cout << "System call failed!" << std::endl; + exit(1); + } + result = system("exec rm -r ./SingleRun/SingleRun_*"); + if (result) { + std::cout << "System call failed!" << std::endl; + exit(1); + } + result = chdir("../../../.."); + if (result) { + std::cout << "System call failed!" << std::endl; + exit(1); + } +} diff --git a/test/src/EndianTest.cpp b/test/src/EndianTest.cpp deleted file mode 100644 index 223272aea..000000000 --- a/test/src/EndianTest.cpp +++ /dev/null @@ -1,19 +0,0 @@ -#include -#include "Endian.h" - -TEST(EndianTest, TestBitSwap) { - uint64_t x = 0x0123456789abcdefull; - uint64_t rev_x = 0xefcdab8967452301ull; - EXPECT_EQ(rev_x, bswap_64(x)); - - uint32_t y = 0x01234567; - uint32_t rev_y = 0x67452301; - EXPECT_EQ(rev_y, bswap_32(y)); - - uint16_t z = 0x0123; - uint16_t rev_z = 0x2301; - EXPECT_EQ(rev_z, bswap_16(z)); - - uint64_t w = 0x0123456789abcdefull; - EXPECT_EQ(w, bswap_64(bswap_64(w))); -} \ No newline at end of file diff --git a/test/src/MolLookupTest.cpp b/test/src/MolLookupTest.cpp index 713684151..ad6d7faf2 100644 --- a/test/src/MolLookupTest.cpp +++ b/test/src/MolLookupTest.cpp @@ -1,52 +1,51 @@ -#include #include "MoleculeLookup.h" - +#include TEST(MolLookupTest, CheckConsensusBeta) { - /* - __betas__ molBeta - 1 0 2 -> 1 - 2 1 0 -> 1 - 2 0 2 -> 2 - 0 0 0 -> 0 - 2 2 2 -> 2 - */ - uint molBeta; - //MoleculeLookup ml; - std::vector beta(3); - - beta[0] = 1.0; - beta[1] = 0.0; - beta[2] = 2.0; - - molBeta = MoleculeLookup::GetConsensusMolBeta(0, 2, beta, 0, 0, "test0"); - EXPECT_EQ(molBeta, 1); - - beta[0] = 2.0; - beta[1] = 1.0; - beta[2] = 0.0; - - molBeta = MoleculeLookup::GetConsensusMolBeta(0, 2, beta, 0, 0, "test1"); - EXPECT_EQ(molBeta, 1); - - beta[0] = 2.0; - beta[1] = 0.0; - beta[2] = 2.0; - - molBeta = MoleculeLookup::GetConsensusMolBeta(0, 2, beta, 0, 0, "test2"); - EXPECT_EQ(molBeta, 2); - - beta[0] = 0.0; - beta[1] = 0.0; - beta[2] = 0.0; - - molBeta = MoleculeLookup::GetConsensusMolBeta(0, 2, beta, 0, 0, "test3"); - EXPECT_EQ(molBeta, 0); - - beta[0] = 2.0; - beta[1] = 2.0; - beta[2] = 2.0; - - molBeta = MoleculeLookup::GetConsensusMolBeta(0, 2, beta, 0, 0, "test4"); - EXPECT_EQ(molBeta, 2); + /* + __betas__ molBeta + 1 0 2 -> 1 + 2 1 0 -> 1 + 2 0 2 -> 2 + 0 0 0 -> 0 + 2 2 2 -> 2 + */ + uint molBeta; + // MoleculeLookup ml; + std::vector beta(3); + + beta[0] = 1.0; + beta[1] = 0.0; + beta[2] = 2.0; + + molBeta = MoleculeLookup::GetConsensusMolBeta(0, 2, beta, 0, 0, "test0"); + EXPECT_EQ(molBeta, 1); + + beta[0] = 2.0; + beta[1] = 1.0; + beta[2] = 0.0; + + molBeta = MoleculeLookup::GetConsensusMolBeta(0, 2, beta, 0, 0, "test1"); + EXPECT_EQ(molBeta, 1); + + beta[0] = 2.0; + beta[1] = 0.0; + beta[2] = 2.0; + + molBeta = MoleculeLookup::GetConsensusMolBeta(0, 2, beta, 0, 0, "test2"); + EXPECT_EQ(molBeta, 2); + + beta[0] = 0.0; + beta[1] = 0.0; + beta[2] = 0.0; + + molBeta = MoleculeLookup::GetConsensusMolBeta(0, 2, beta, 0, 0, "test3"); + EXPECT_EQ(molBeta, 0); + + beta[0] = 2.0; + beta[1] = 2.0; + beta[2] = 2.0; + + molBeta = MoleculeLookup::GetConsensusMolBeta(0, 2, beta, 0, 0, "test4"); + EXPECT_EQ(molBeta, 2); } diff --git a/test/src/PSFParserTest.cpp b/test/src/PSFParserTest.cpp index 49f5e4d69..78d0f2cdd 100644 --- a/test/src/PSFParserTest.cpp +++ b/test/src/PSFParserTest.cpp @@ -1,164 +1,194 @@ -#include -#include "PDBSetup.h" -#include "MolSetup.h" #include "BondAdjacencyList.h" #include "ConfigSetup.h" -#include "FFSetup.h" //For geometry kinds #include "FFConst.h" -#include "Reader.h" +#include "FFSetup.h" //For geometry kinds #include "InputFileReader.h" +#include "MolSetup.h" +#include "PDBSetup.h" +#include "Reader.h" +#include TEST(PSFParserTest, CheckProtAndWaterTest) { - config_setup::RestartSettings rs; - rs.recalcTrajectory = false; - std::string pdbnames[2]; - - pdbnames[0] = "./test/input/PSFParser/BOX_0.pdb"; - pdbnames[1] = "./test/input/PSFParser/BOX_1.pdb"; - - PDBSetup pdb; - - pdb.Init(rs, pdbnames); - - std::string psfnames[2]; - bool psfdefined[2]; - - MolSetup ms; - - /* - Let GOMC parse dialanine - */ - - psfnames[0] = "./test/input/PSFParser/BOX_0.psf"; - psfnames[1] = "./test/input/PSFParser/BOX_1.psf"; - - psfdefined[0] = true; - psfdefined[1] = true; - - ms.Init(psfnames, psfdefined, pdb.atoms); - - /* - Manually build dialanine - */ - - mol_setup::MolMap kindMap; - - kindMap["PROTA"] = mol_setup::MolKind(); - kindMap["PROTA"].isMultiResidue = true; - - /* - Build the 3 atoms of SPCE - */ - - std::vector SPCE; - - mol_setup::Atom SPCE_1_atom_1 = mol_setup::Atom( "O1", "SPCE", 1, "0000", "OT", -0.847600, 15.9990); - mol_setup::Atom SPCE_1_atom_2 = mol_setup::Atom( "H1", "SPCE", 1, "0000", "HT", 0.423800, 1.0080); - mol_setup::Atom SPCE_1_atom_3 = mol_setup::Atom( "H2", "SPCE", 1, "0000", "HT", 0.423800, 1.0080); - - SPCE.push_back(SPCE_1_atom_1); - SPCE.push_back(SPCE_1_atom_2); - SPCE.push_back(SPCE_1_atom_3); - - -/* - HB2 - | - HB1---CB---HB3 O - | | | - | | | HT1 - OT2``` | | | HA | - `` `.CA-.` `. C.` | N --HT2 - .- C : | `` N.` .` `.CA.- | - | | HA | | HT3 - | | HN | - | | | - OT1 HB1---CB---HB3 - | - HB2 -*/ - - - /* - Manually Build the 23 atoms of dialanine - */ - /* PSF Col 4 3 2 1 5 6 7 */ - - std::vector DIALA; - - mol_setup::Atom DIALA_atom_1 = mol_setup::Atom( "N", "ALA", 2, "0003", "NH3", -0.300000, 14.0070); - mol_setup::Atom DIALA_atom_2 = mol_setup::Atom( "HT1", "ALA", 2, "0003", "HC", 0.330000, 1.0080); - mol_setup::Atom DIALA_atom_3 = mol_setup::Atom( "HT2", "ALA", 2, "0003", "HC", 0.330000, 1.0080); - mol_setup::Atom DIALA_atom_4 = mol_setup::Atom( "HT3", "ALA", 2, "0003", "HC", 0.330000, 1.0080); - mol_setup::Atom DIALA_atom_5 = mol_setup::Atom( "CA", "ALA", 2, "0003", "CT1", 0.210000, 12.0110); - mol_setup::Atom DIALA_atom_6 = mol_setup::Atom( "HA", "ALA", 2, "0003", "HB1", 0.100000, 1.0080); - mol_setup::Atom DIALA_atom_7 = mol_setup::Atom( "CB", "ALA", 2, "0003", "CT3", -0.270000, 12.0110); - mol_setup::Atom DIALA_atom_8 = mol_setup::Atom( "HB1", "ALA", 2, "0003", "HA3", 0.090000, 1.0080); - mol_setup::Atom DIALA_atom_9 = mol_setup::Atom( "HB2", "ALA", 2, "0003", "HA3", 0.090000, 1.0080); - mol_setup::Atom DIALA_atom_10 = mol_setup::Atom( "HB3", "ALA",2, "0003", "HA3", 0.090000, 1.0080); - mol_setup::Atom DIALA_atom_11 = mol_setup::Atom("C", "ALA", 2, "0003", "C", 0.510000, 12.0110); - mol_setup::Atom DIALA_atom_12 = mol_setup::Atom("O", "ALA", 2, "0003", "O", -0.510000, 15.9990); - mol_setup::Atom DIALA_atom_13 = mol_setup::Atom("N", "ALA", 3, "0003", "NH1", -0.470000, 14.0070); - mol_setup::Atom DIALA_atom_14 = mol_setup::Atom("HN", "ALA", 3, "0003", "H", 0.310000, 1.0080); - mol_setup::Atom DIALA_atom_15 = mol_setup::Atom("CA", "ALA", 3, "0003", "CT1", 0.070000, 12.0110); - mol_setup::Atom DIALA_atom_16 = mol_setup::Atom("HA", "ALA", 3, "0003", "HB1", 0.090000, 1.0080); - mol_setup::Atom DIALA_atom_17 = mol_setup::Atom("CB", "ALA", 3, "0003", "CT3", -0.270000, 12.0110); - mol_setup::Atom DIALA_atom_18 = mol_setup::Atom("HB1", "ALA", 3, "0003", "HA3", 0.090000, 1.0080); - mol_setup::Atom DIALA_atom_19 = mol_setup::Atom("HB2", "ALA", 3, "0003", "HA3", 0.090000, 1.0080); - mol_setup::Atom DIALA_atom_20 = mol_setup::Atom("HB3", "ALA", 3, "0003", "HA3", 0.090000, 1.0080); - mol_setup::Atom DIALA_atom_21 = mol_setup::Atom("C", "ALA", 3, "0003", "CC", 0.340000, 12.0110); - mol_setup::Atom DIALA_atom_22 = mol_setup::Atom("OT1", "ALA", 3, "0003", "OC", -0.670000, 15.9990); - mol_setup::Atom DIALA_atom_23 = mol_setup::Atom("OT2", "ALA", 3, "0003", "OC", -0.670000, 15.9990); - - DIALA.push_back(DIALA_atom_1); - DIALA.push_back(DIALA_atom_2); - DIALA.push_back(DIALA_atom_3); - DIALA.push_back(DIALA_atom_4); - DIALA.push_back(DIALA_atom_5); - DIALA.push_back(DIALA_atom_6); - DIALA.push_back(DIALA_atom_7); - DIALA.push_back(DIALA_atom_8); - DIALA.push_back(DIALA_atom_9); - DIALA.push_back(DIALA_atom_10); - DIALA.push_back(DIALA_atom_11); - DIALA.push_back(DIALA_atom_12); - DIALA.push_back(DIALA_atom_13); - DIALA.push_back(DIALA_atom_14); - DIALA.push_back(DIALA_atom_15); - DIALA.push_back(DIALA_atom_16); - DIALA.push_back(DIALA_atom_17); - DIALA.push_back(DIALA_atom_18); - DIALA.push_back(DIALA_atom_19); - DIALA.push_back(DIALA_atom_20); - DIALA.push_back(DIALA_atom_21); - DIALA.push_back(DIALA_atom_22); - DIALA.push_back(DIALA_atom_23); - - /* Compare GOMC Parser's PROTA vs our Manual Dialanine */ - - typedef std::vector::const_iterator atomIterator; - std::pair itPair1(ms.kindMap["PROTA"].atoms.cbegin(), DIALA.cbegin()); - for (; itPair1.second != DIALA.cend(); ++itPair1.first, ++itPair1.second){ - EXPECT_EQ(*itPair1.first == *itPair1.second, true); - if (*itPair1.first == *itPair1.second){ - - } else { - std::cout << (*itPair1.first).name << " " << (*itPair1.first).mass << " not equal to " << (*itPair1.second).name << " " << (*itPair1.second).mass << std::endl; - } + config_setup::RestartSettings rs; + rs.recalcTrajectory = false; + std::string pdbnames[2]; + + pdbnames[0] = "./test/input/PSFParser/BOX_0.pdb"; + pdbnames[1] = "./test/input/PSFParser/BOX_1.pdb"; + + PDBSetup pdb; + + pdb.Init(rs, pdbnames); + + std::string psfnames[2]; + bool psfdefined[2]; + + MolSetup ms; + + /* + Let GOMC parse dialanine + */ + + psfnames[0] = "./test/input/PSFParser/BOX_0.psf"; + psfnames[1] = "./test/input/PSFParser/BOX_1.psf"; + + psfdefined[0] = true; + psfdefined[1] = true; + + ms.Init(psfnames, psfdefined, pdb.atoms); + + /* + Manually build dialanine + */ + + mol_setup::MolMap kindMap; + + kindMap["PROTA"] = mol_setup::MolKind(); + kindMap["PROTA"].isMultiResidue = true; + + /* + Build the 3 atoms of SPCE + */ + + std::vector SPCE; + + mol_setup::Atom SPCE_1_atom_1 = + mol_setup::Atom("O1", "SPCE", 1, "0000", "OT", -0.847600, 15.9990); + mol_setup::Atom SPCE_1_atom_2 = + mol_setup::Atom("H1", "SPCE", 1, "0000", "HT", 0.423800, 1.0080); + mol_setup::Atom SPCE_1_atom_3 = + mol_setup::Atom("H2", "SPCE", 1, "0000", "HT", 0.423800, 1.0080); + + SPCE.push_back(SPCE_1_atom_1); + SPCE.push_back(SPCE_1_atom_2); + SPCE.push_back(SPCE_1_atom_3); + + /* + HB2 + | + HB1---CB---HB3 O + | | | + | | | HT1 + OT2``` | | | HA | + `` `.CA-.` `. C.` | N --HT2 + .- C : | `` N.` .` `.CA.- | + | | HA | | HT3 + | | HN | + | | | + OT1 HB1---CB---HB3 + | + HB2 + */ + + /* + Manually Build the 23 atoms of dialanine + */ + /* PSF Col 4 3 2 1 5 6 + * 7 */ + + std::vector DIALA; + + mol_setup::Atom DIALA_atom_1 = + mol_setup::Atom("N", "ALA", 2, "0003", "NH3", -0.300000, 14.0070); + mol_setup::Atom DIALA_atom_2 = + mol_setup::Atom("HT1", "ALA", 2, "0003", "HC", 0.330000, 1.0080); + mol_setup::Atom DIALA_atom_3 = + mol_setup::Atom("HT2", "ALA", 2, "0003", "HC", 0.330000, 1.0080); + mol_setup::Atom DIALA_atom_4 = + mol_setup::Atom("HT3", "ALA", 2, "0003", "HC", 0.330000, 1.0080); + mol_setup::Atom DIALA_atom_5 = + mol_setup::Atom("CA", "ALA", 2, "0003", "CT1", 0.210000, 12.0110); + mol_setup::Atom DIALA_atom_6 = + mol_setup::Atom("HA", "ALA", 2, "0003", "HB1", 0.100000, 1.0080); + mol_setup::Atom DIALA_atom_7 = + mol_setup::Atom("CB", "ALA", 2, "0003", "CT3", -0.270000, 12.0110); + mol_setup::Atom DIALA_atom_8 = + mol_setup::Atom("HB1", "ALA", 2, "0003", "HA3", 0.090000, 1.0080); + mol_setup::Atom DIALA_atom_9 = + mol_setup::Atom("HB2", "ALA", 2, "0003", "HA3", 0.090000, 1.0080); + mol_setup::Atom DIALA_atom_10 = + mol_setup::Atom("HB3", "ALA", 2, "0003", "HA3", 0.090000, 1.0080); + mol_setup::Atom DIALA_atom_11 = + mol_setup::Atom("C", "ALA", 2, "0003", "C", 0.510000, 12.0110); + mol_setup::Atom DIALA_atom_12 = + mol_setup::Atom("O", "ALA", 2, "0003", "O", -0.510000, 15.9990); + mol_setup::Atom DIALA_atom_13 = + mol_setup::Atom("N", "ALA", 3, "0003", "NH1", -0.470000, 14.0070); + mol_setup::Atom DIALA_atom_14 = + mol_setup::Atom("HN", "ALA", 3, "0003", "H", 0.310000, 1.0080); + mol_setup::Atom DIALA_atom_15 = + mol_setup::Atom("CA", "ALA", 3, "0003", "CT1", 0.070000, 12.0110); + mol_setup::Atom DIALA_atom_16 = + mol_setup::Atom("HA", "ALA", 3, "0003", "HB1", 0.090000, 1.0080); + mol_setup::Atom DIALA_atom_17 = + mol_setup::Atom("CB", "ALA", 3, "0003", "CT3", -0.270000, 12.0110); + mol_setup::Atom DIALA_atom_18 = + mol_setup::Atom("HB1", "ALA", 3, "0003", "HA3", 0.090000, 1.0080); + mol_setup::Atom DIALA_atom_19 = + mol_setup::Atom("HB2", "ALA", 3, "0003", "HA3", 0.090000, 1.0080); + mol_setup::Atom DIALA_atom_20 = + mol_setup::Atom("HB3", "ALA", 3, "0003", "HA3", 0.090000, 1.0080); + mol_setup::Atom DIALA_atom_21 = + mol_setup::Atom("C", "ALA", 3, "0003", "CC", 0.340000, 12.0110); + mol_setup::Atom DIALA_atom_22 = + mol_setup::Atom("OT1", "ALA", 3, "0003", "OC", -0.670000, 15.9990); + mol_setup::Atom DIALA_atom_23 = + mol_setup::Atom("OT2", "ALA", 3, "0003", "OC", -0.670000, 15.9990); + + DIALA.push_back(DIALA_atom_1); + DIALA.push_back(DIALA_atom_2); + DIALA.push_back(DIALA_atom_3); + DIALA.push_back(DIALA_atom_4); + DIALA.push_back(DIALA_atom_5); + DIALA.push_back(DIALA_atom_6); + DIALA.push_back(DIALA_atom_7); + DIALA.push_back(DIALA_atom_8); + DIALA.push_back(DIALA_atom_9); + DIALA.push_back(DIALA_atom_10); + DIALA.push_back(DIALA_atom_11); + DIALA.push_back(DIALA_atom_12); + DIALA.push_back(DIALA_atom_13); + DIALA.push_back(DIALA_atom_14); + DIALA.push_back(DIALA_atom_15); + DIALA.push_back(DIALA_atom_16); + DIALA.push_back(DIALA_atom_17); + DIALA.push_back(DIALA_atom_18); + DIALA.push_back(DIALA_atom_19); + DIALA.push_back(DIALA_atom_20); + DIALA.push_back(DIALA_atom_21); + DIALA.push_back(DIALA_atom_22); + DIALA.push_back(DIALA_atom_23); + + /* Compare GOMC Parser's PROTA vs our Manual Dialanine */ + + typedef std::vector::const_iterator atomIterator; + std::pair itPair1( + ms.kindMap["PROTA"].atoms.cbegin(), DIALA.cbegin()); + for (; itPair1.second != DIALA.cend(); ++itPair1.first, ++itPair1.second) { + EXPECT_EQ(*itPair1.first == *itPair1.second, true); + if (*itPair1.first == *itPair1.second) { + + } else { + std::cout << (*itPair1.first).name << " " << (*itPair1.first).mass + << " not equal to " << (*itPair1.second).name << " " + << (*itPair1.second).mass << std::endl; } + } + + std::pair itPair2( + ms.kindMap["SPCE"].atoms.cbegin(), SPCE.cbegin()); + for (; itPair2.second != SPCE.cend(); ++itPair2.first, ++itPair2.second) { + EXPECT_EQ(*itPair2.first == *itPair2.second, true); + if (*itPair2.first == *itPair2.second) { + + } else { + std::cout << (*itPair2.first).name << " " << (*itPair2.first).mass + << " not equal to " << (*itPair2.second).name << " " + << (*itPair2.second).mass << std::endl; + } + } - std::pair itPair2(ms.kindMap["SPCE"].atoms.cbegin(), SPCE.cbegin()); - for (; itPair2.second != SPCE.cend(); ++itPair2.first, ++itPair2.second){ - EXPECT_EQ(*itPair2.first == *itPair2.second, true); - if (*itPair2.first == *itPair2.second){ - - } else { - std::cout << (*itPair2.first).name << " " << (*itPair2.first).mass << " not equal to " << (*itPair2.second).name << " " << (*itPair2.second).mass << std::endl; - } - } - - EXPECT_EQ(ms.kindMap["PROTA"].isMultiResidue, true); - EXPECT_EQ(ms.kindMap["SPCE"].isMultiResidue, false); - + EXPECT_EQ(ms.kindMap["PROTA"].isMultiResidue, true); + EXPECT_EQ(ms.kindMap["SPCE"].isMultiResidue, false); }